BEGIN IONS
TITLE=CCMSLIB00016211484
PEPMASS=437.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2,5-dimethyl-2,5-hexanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)CCC(C)(C)OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C20H24N2O5S2/c1-19(2,26)9-10-20(3,4)27-18(25)14-6-8-16(22-12-14)29-28-15-7-5-13(11-21-15)17(23)24/h5-8,11-12,26H,9-10H2,1-4H3,(H,23,24)
INCHIAUX=BIVPIAMWYGMYAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211484
SCANS=1
94.027817	97.0
135.987259	73.0
155.001648	361.0
169.01796	621.0
221.153885	78.0
244.031677	117.0
277.008514	42.0
289.022797	185.0
290.987091	274.0
305.006653	49.0
308.999634	83.0
323.014709	2446.85083
323.644196	11.0
324.037079	56.0
324.082306	49.0
324.557495	67.0
325.749786	53.0
437.107391	76.537735
437.125061	125.029732
756.249817	11.0
1036.524048	11.0
1189.280396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211485
PEPMASS=537.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2,6-diphenylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(SSc2ccc(C(=O)Oc3c(-c4ccccc4)cccc3-c3ccccc3)cn2)nc1
INCHI=InChI=1S/C30H20N2O4S2/c33-29(34)22-14-16-26(31-18-22)37-38-27-17-15-23(19-32-27)30(35)36-28-24(20-8-3-1-4-9-20)12-7-13-25(28)21-10-5-2-6-11-21/h1-19H,(H,33,34)
INCHIAUX=WEZPGJSTWXXJQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211485
SCANS=2
136.992783	117.073334
138.000687	2127.599365
155.002441	463.682373
186.975098	168.026718
217.098587	94.281204
230.012619	289.426941
245.09465	470.405548
246.112122	172.222443
259.015656	228.205933
262.993408	146.921799
290.990051	1394.258423
292.980865	59.931522
537.093201	2232.505371
539.075134	65.146675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211486
PEPMASS=505.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_1-tetradecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C26H36N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-32-26(31)22-15-17-24(28-20-22)34-33-23-16-14-21(19-27-23)25(29)30/h14-17,19-20H,2-13,18H2,1H3,(H,29,30)
INCHIAUX=JAKPRCDBZQVQCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211486
SCANS=3
155.003922	994.413879
265.012238	48.08448
275.01123	118.816757
290.989014	147.735321
308.999969	5479.435059
309.016205	88.643578
505.218842	645.170044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211487
PEPMASS=309.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1
INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211487
SCANS=4
111.031311	1145.180298
122.023964	91.178993
155.003235	6114.427734
186.973923	193.509399
275.010223	287.413605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211488
PEPMASS=379.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_neopentyl-alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C17H18N2O4S2/c1-17(2,3)10-23-16(22)12-5-7-14(19-9-12)25-24-13-6-4-11(8-18-13)15(20)21/h4-9H,10H2,1-3H3,(H,20,21)
INCHIAUX=CIFZFASGBUQFEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211488
SCANS=5
110.007446	74.298904
111.032356	545.467468
155.003342	7021.147949
157.000137	86.576088
219.003326	81.135864
230.015869	105.75544
262.994568	106.701096
275.016449	687.941956
290.990265	120.483704
308.987152	165.843109
309.000519	5716.774902
310.993896	338.067047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211489
PEPMASS=469.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(SSc2ccc(C(=O)Oc3cccc(N4CCNCC4)c3)cn2)nc1
INCHI=InChI=1S/C22H20N4O4S2/c27-21(28)15-4-6-19(24-13-15)31-32-20-7-5-16(14-25-20)22(29)30-18-3-1-2-17(12-18)26-10-8-23-9-11-26/h1-7,12-14,23H,8-11H2,(H,27,28)
INCHIAUX=AWLGXGAFJJJJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211489
SCANS=6
124.085648	133.0
138.000153	73.0
155.004013	890.0
185.969833	151.0
265.009674	68.0
276.025482	128.0
282.021149	118.0
290.990479	126.0
308.998657	2478.441406
309.998383	112.405846
344.220062	98.0
469.102692	308.0
470.282806	77.0
471.096741	292.274933
471.32901	98.0
497.259491	117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211490
PEPMASS=447.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_L-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1
INCHIAUX=SGNGKBURMVCAJL-FHLIZLRMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211490
SCANS=7
94.028458	199.0
94.032021	141.0
111.009674	66.0
111.031029	761.367065
111.604538	43.0
122.021111	128.0
124.033165	108.0
138.001999	84.0
139.042709	113.0
139.048264	71.0
141.978607	98.0
154.92691	70.0
154.983612	21.0
155.003372	6330.0
155.641266	13.0
155.943161	28.0
155.958862	13.0
155.996124	138.0
156.272842	64.0
167.11174	155.0
168.010345	80.0
181.097412	85.0
185.965561	84.0
187.962753	83.0
197.051331	121.0
197.190247	110.0
214.167923	94.0
232.030792	103.0
238.089127	96.0
240.117004	11.0
262.998779	86.0
264.13855	61.0
265.005127	102.0
265.011108	131.0
275.011627	378.0
275.033234	144.0
276.023895	161.0
277.029419	446.0
277.371979	11.0
278.021057	75.0
278.136292	13.0
290.98056	136.0
290.989868	564.0
292.138306	86.0
294.066223	43.0
301.173157	98.0
308.649109	12.0
308.98584	61.0
308.999695	13118.982422
309.021362	155.0
309.126648	11.0
309.992188	354.0
310.246033	51.0
310.542084	55.0
310.56424	26.0
310.746948	59.0
310.799561	34.0
323.014435	59.0
326.121246	66.0
387.233704	72.0
443.333893	88.0
443.347107	82.0
445.340118	707.0
446.192352	72.0
446.291901	61.0
447.140961	558.982178
448.158539	109.0
448.308167	97.0
450.312317	105.0
454.260376	81.0
457.311646	79.0
457.335144	73.0
463.302826	97.0
473.342896	53.0
487.355469	590.0
488.563141	24.0
956.518494	11.0
1137.682739	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211491
PEPMASS=447.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_L-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)/t14-,17+,18-/m1/s1
INCHIAUX=SGNGKBURMVCAJL-FHLIZLRMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211491
SCANS=8
81.068535	131.856308
111.013603	58.343868
111.031044	101.895607
124.038414	59.884407
138.003006	55.185207
155.003159	2241.716797
155.015793	47.563824
156.012772	136.279938
187.037994	75.915077
196.042038	82.11702
262.993256	149.523178
265.009247	177.857513
275.011047	206.307388
277.035858	59.466801
290.989716	1097.413818
292.135712	175.145401
292.145325	64.936508
309.000031	11873.143555
309.013885	130.294327
310.131561	18.984947
310.989441	92.990784
447.141113	3461.953369
449.151459	75.171722
449.925781	19.328127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211492
PEPMASS=519.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_1-pentadecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C27H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-33-27(32)23-16-18-25(29-21-23)35-34-24-17-15-22(20-28-24)26(30)31/h15-18,20-21H,2-14,19H2,1H3,(H,30,31)
INCHIAUX=VFSORIAYUYRNLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211492
SCANS=9
308.999573	3606.205811
517.372925	461.248413
519.236389	490.784332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211493
PEPMASS=519.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_1-pentadecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCOC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C27H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-33-27(32)23-16-18-25(29-21-23)35-34-24-17-15-22(20-28-24)26(30)31/h15-18,20-21H,2-14,19H2,1H3,(H,30,31)
INCHIAUX=VFSORIAYUYRNLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211493
SCANS=10
71.086739	149.0
94.027817	55.0
99.660934	100.0
111.031189	92.0
125.046997	173.0
136.040375	103.0
138.000153	272.0
155.004898	289.0
169.01915	1892.0
169.039993	25.0
170.355545	22.0
199.981171	108.0
232.061905	96.0
246.045227	80.0
262.993683	130.0
265.007141	75.0
266.123932	203.0
277.000671	86.0
289.026398	365.0
290.986267	615.578491
292.48468	52.0
292.987183	118.0
301.107758	97.0
305.004517	324.434479
306.484131	14.0
308.166412	101.0
322.309113	25.0
322.639099	95.0
323.016052	13778.0
323.037018	41.0
323.181	90.0
323.26004	13.0
323.305237	38.0
324.169952	41.0
324.253906	75.0
324.543335	25.0
324.599915	14.0
324.66217	18.0
324.806519	50.0
324.815002	12.0
324.860321	11.0
324.911255	74.0
325.00296	148.961716
325.024506	89.0
326.623444	11.0
337.031433	49.0
372.21344	70.0
517.35144	105.0
517.387146	81.0
518.466614	66.0
519.23468	1598.581909
520.273926	61.77523
520.302795	113.0
521.614868	38.0
521.977234	11.0
788.636902	11.0
1192.901245	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211494
PEPMASS=279.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_6-bromo-1-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)OCCCCCCBr
INCHI=InChI=1S/C12H23BrO2/c1-10(2)11(3)12(14)15-9-7-5-4-6-8-13/h10-11H,4-9H2,1-3H3
INCHIAUX=NAEWUJOIBLSKJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211494
SCANS=11
107.966515	714.327332
172.037491	101.876068
201.046707	1435.766479
279.092468	249.613953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211495
PEPMASS=756.451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erythromycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H]1[C@@](C)(O)[C@H](O)[C@@H](C)C([C@H](C)C[C@@](C)(O)[C@H](O[C@H]2[C@H](O)[C@@H](N(C)C)C[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(O1)=O)=O
INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
INCHIAUX=ULGZDMOVFRHVEP-RWJQBGPGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211495
SCANS=12
72.082832	133.48999
83.049271	2017.166626
87.043953	275.1091
88.075645	276.1091
98.095665	409.975464
100.074966	278.255585
113.059105	145.568604
115.075371	897.513794
116.069824	1343.612183
116.106705	1509.659912
123.081192	157.08432
127.074326	553.003906
158.117416	9433.27832
158.129181	79.372795
159.106384	79.087898
176.130478	204.017624
233.153046	327.812531
289.176575	118.969505
307.190918	144.389236
408.277283	227.138397
576.378113	218.5634
576.397644	64.835876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211496
PEPMASS=325.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinainehydrochloride monohydrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=C(OC)C=C34
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-AFHBHXEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211496
SCANS=13
67.055519	275.702911
68.049599	311.70163
77.038589	947.141907
79.054337	4163.16748
80.04924	1128.192505
81.069763	6755.935547
82.065323	1706.712158
84.081352	237.568176
91.054573	903.614441
93.056778	353.568512
93.069832	525.536987
94.065186	911.066895
95.072601	913.446838
95.084976	689.19165
105.07048	721.610413
106.065483	671.425354
107.085854	562.560059
108.080841	1641.239258
108.094307	128.642303
109.066093	110.993164
110.096291	1891.128296
112.111038	126.749603
115.053154	223.722153
117.056633	391.018555
117.069687	357.826202
120.079857	965.093262
122.096321	1262.284546
124.111488	1351.532349
129.057953	103.289459
130.06424	167.628647
134.09639	2003.001709
136.111603	1303.435425
138.127258	507.070648
141.057098	138.381195
143.073227	612.757629
145.052597	862.933105
148.07518	103.06604
148.114197	216.105133
154.064667	675.990662
158.059845	1035.433472
160.075256	12333.085938
162.090363	699.468323
166.065735	393.94577
166.12262	2809.286865
167.060211	97.816498
167.074646	567.361206
169.052612	736.092896
172.07579	11334.442383
174.054718	615.925476
176.071854	124.262016
180.07959	312.668396
182.060165	323.133423
183.067596	1286.886108
184.075485	9461.493164
184.098343	117.880562
186.055908	530.16925
186.091431	7647.529297
188.070038	1050.564453
188.109161	109.339073
189.07843	2537.945068
193.087158	349.06546
195.068359	340.866272
195.091583	187.857986
195.104614	126.358368
196.075851	1084.326294
197.072952	267.133698
198.091446	5512.477539
199.063721	227.745178
199.086655	1412.320557
200.070877	794.377197
200.10762	744.344971
202.085983	1893.095459
204.082123	175.624557
205.076248	92.191032
206.095932	463.587585
208.077026	153.250473
209.085159	335.334015
210.080933	138.292511
210.091171	3042.51709
211.086731	1196.448975
212.106918	1042.375977
213.103317	1103.61792
213.113403	203.985062
214.08728	1039.545898
214.119629	117.85125
219.091141	200.131226
219.10434	185.433228
221.081085	110.295235
221.107162	286.881104
221.11972	324.472046
222.091827	407.306549
224.094437	208.78389
224.10701	1539.723633
226.083893	171.618378
226.123093	2234.309326
226.134766	150.735977
227.118286	2320.255859
227.129181	421.455322
228.101547	142.282242
230.094482	194.781586
232.113052	324.76062
233.08342	136.952454
233.107971	124.058914
234.092072	393.289398
235.087158	197.40036
235.12352	265.917542
236.107407	948.29248
237.103577	832.566406
238.122955	1055.544189
239.118683	780.575195
240.13678	237.572098
242.11969	274.268585
244.134064	406.653534
246.092743	172.29805
247.124146	160.007812
247.135788	317.152679
248.107819	665.689636
249.101761	387.494965
250.121109	1233.05481
251.117554	3051.135742
251.133087	123.430397
252.137375	749.643372
253.133499	7656.21582
253.149857	94.201752
254.116318	217.385208
254.154572	540.079224
260.106018	146.651093
262.122009	454.0896
263.11792	680.613525
263.130463	294.194641
264.138153	3370.769775
264.163177	264.88858
265.150024	132.742447
266.154755	1160.490723
275.131012	106.59861
275.155243	330.177277
276.13739	426.054779
278.143982	544.872009
278.154572	1333.505859
279.150177	3297.619873
280.169128	433.32489
282.151001	644.908936
291.153656	166.622726
292.15448	379.025574
296.165558	441.990723
297.196289	752.030334
305.165863	295.483917
307.180298	14075.859375
307.200653	141.626236
325.191132	18758.255859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211497
PEPMASS=501.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-undecenoic-acid_decanoic-acid_dextrose-anhydrous [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O
INCHI=InChI=1S/C27H48O8/c1-3-5-7-9-11-13-14-16-18-24(30)34-21-23(27(33)26(32)22(29)20-28)35-25(31)19-17-15-12-10-8-6-4-2/h3,20,22-23,26-27,29,32-33H,1,4-19,21H2,2H3/t22-,23+,26+,27+/m0/s1
INCHIAUX=KODGNKXCGKRHFP-UOOXCUFBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211497
SCANS=14
121.064415	89.978973
320.138611	75.471298
443.337372	258.827057
501.33609	814.722168
502.381104	76.852058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211498
PEPMASS=537.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=octanoic-acid_3-hydroxy-butyric-acid_quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](OC(=O)CC(C)OC(=O)CCCCCCC)c1ccnc2ccc(OC)cc12
INCHI=InChI=1S/C32H44N2O5/c1-5-7-8-9-10-11-30(35)38-22(3)18-31(36)39-32(29-19-24-15-17-34(29)21-23(24)6-2)26-14-16-33-28-13-12-25(37-4)20-27(26)28/h6,12-14,16,20,22-24,29,32H,2,5,7-11,15,17-19,21H2,1,3-4H3/t22?,23-,24-,29-,32+/m0/s1
INCHIAUX=ONVQHNGVIMUWLK-IUTSTGIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211498
SCANS=15
56.220089	11.0
57.180367	11.0
61.42733	11.0
198.974136	74.0
199.326553	11.0
214.119705	59.0
215.088348	100.0
285.09964	63.0
315.192566	53.0
390.107269	131.0
393.20929	110.0
452.341339	53.0
513.864136	11.0
535.375244	87.0
535.397034	85.0
537.310303	66.0
537.341675	1919.223633
538.362915	117.0
540.131775	49.0
551.359009	64.0
595.895874	11.0
787.544434	11.0
849.891479	11.0
1037.134277	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211499
PEPMASS=467.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methylvaleric-acid_curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)CC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC
INCHI=InChI=1S/C27H30O7/c1-5-18(2)14-27(31)34-24-13-9-20(16-26(24)33-4)7-11-22(29)17-21(28)10-6-19-8-12-23(30)25(15-19)32-3/h6-13,15-16,18,30H,5,14,17H2,1-4H3/b10-6+,11-7+
INCHIAUX=JNPDJHZRRAQVGK-JMQWPVDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211499
SCANS=16
89.059654	96.558273
133.087143	72.744598
198.964325	319.723206
242.95311	111.255272
311.088501	298.001007
467.209198	64.011253
467.337036	43.105362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211500
PEPMASS=501.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-undecenoic-acid_decanoic-acid_D-glucose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)C=O
INCHI=InChI=1S/C27H48O8/c1-3-5-7-9-11-13-14-16-18-24(30)34-21-23(27(33)26(32)22(29)20-28)35-25(31)19-17-15-12-10-8-6-4-2/h3,20,22-23,26-27,29,32-33H,1,4-19,21H2,2H3/t22-,23+,26+,27+/m0/s1
INCHIAUX=KODGNKXCGKRHFP-UOOXCUFBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211500
SCANS=17
91.053085	127.0
111.107285	48.0
165.089645	61.0
217.168762	106.0
229.118927	65.0
245.845749	11.0
261.133636	157.0
273.20517	104.0
294.01767	73.0
301.124023	74.0
301.148529	74.0
319.138214	594.568359
319.147491	59.0
381.380676	11.0
443.332764	306.0
456.3255	137.0
501.339478	923.368408
501.376709	112.0
501.391876	32.0
503.345642	54.0
562.235107	11.0
910.927124	11.0
1194.827393	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211501
PEPMASS=419.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=octanoic-acid_decanoic-acid_3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(=O)Oc1ccc(C=O)cc1OC(=O)CCCCCCC
INCHI=InChI=1S/C25H38O5/c1-3-5-7-9-10-12-14-15-24(27)29-22-18-17-21(20-26)19-23(22)30-25(28)16-13-11-8-6-4-2/h17-20H,3-16H2,1-2H3
INCHIAUX=GFGZNWQIAWIVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211501
SCANS=18
142.060394	147.889969
171.063019	142.752441
293.134918	152.653687
419.276306	2168.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211502
PEPMASS=565.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=decanoic-acid_3-hydroxy-butyric-acid_quinainehydrochloride monohydrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@@H]2[C@H](OC(=O)CC(C)OC(=O)CCCCCCCCC)c1ccnc2ccc(OC)cc12
INCHI=InChI=1S/C34H48N2O5/c1-5-7-8-9-10-11-12-13-32(37)40-24(3)20-33(38)41-34(31-21-26-17-19-36(31)23-25(26)6-2)28-16-18-35-30-15-14-27(39-4)22-29(28)30/h6,14-16,18,22,24-26,31,34H,2,5,7-13,17,19-21,23H2,1,3-4H3/t24?,25-,26-,31+,34+/m0/s1
INCHIAUX=NVKXKMZIVDTCHJ-WTTCBXJVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211502
SCANS=19
156.076675	118.0
159.116959	64.0
192.106781	71.0
195.504532	11.0
217.543839	11.0
300.119202	94.0
307.224152	86.0
351.116577	81.0
407.314148	113.0
448.059418	11.0
527.393066	76.0
549.19751	120.0
563.411194	39.0
564.351013	11.0
565.343933	54.0
565.373413	1305.538452
565.467163	106.0
566.397522	137.0
567.106995	61.529411
567.51947	13.0
568.64624	64.0
569.447998	21.0
570.104126	40.0
588.10199	11.0
1000.613342	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211503
PEPMASS=425.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(4-heptylphenyl)benzoic-acid_2,5-dimethyl-2,5-hexanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCc1ccc(-c2ccc(C(=O)OC(C)(C)CCC(C)(C)O)cc2)cc1
INCHI=InChI=1S/C28H40O3/c1-6-7-8-9-10-11-22-12-14-23(15-13-22)24-16-18-25(19-17-24)26(29)31-28(4,5)21-20-27(2,3)30/h12-19,30H,6-11,20-21H2,1-5H3
INCHIAUX=GBFHUDYBMCIBPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211503
SCANS=20
81.069847	1288.105103
95.085533	633.539001
109.09996	345.29071
123.118111	159.863556
133.099899	161.808029
135.116562	307.639221
139.073578	261.381683
141.054092	321.043213
159.115143	179.283752
165.054993	316.522034
167.069885	2514.168457
181.085129	71.703133
189.091492	235.80188
191.072495	105.50502
207.103455	147.967636
262.082001	79.970703
425.291077	146.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211504
PEPMASS=350.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alpha-cyano-4-hydroxycinnamic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(=Cc1ccc(O)cc1)C(=O)Oc1cccc(N2CCNCC2)c1
INCHI=InChI=1S/C20H19N3O3/c21-14-16(12-15-4-6-18(24)7-5-15)20(25)26-19-3-1-2-17(13-19)23-10-8-22-9-11-23/h1-7,12-13,22,24H,8-11H2
INCHIAUX=WPUVMJIGSPONIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211504
SCANS=21
89.039299	175.0
133.261551	11.0
144.043228	494.0
144.049179	100.0
150.025299	95.0
172.038589	242.0
177.103653	87.0
179.115921	108.0
179.122238	70.0
257.540405	11.0
295.90152	11.0
307.101135	70.0
402.553131	11.0
409.503143	11.0
875.01239	11.0
966.135986	11.0
1000.472046	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211505
PEPMASS=232.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)OCCc1ccc(CC)cn1
INCHI=InChI=1S/C14H17NO2/c1-3-5-6-14(16)17-10-9-13-8-7-12(4-2)11-15-13/h1,7-8,11H,4-6,9-10H2,2H3
INCHIAUX=AGBPZFKFQCCFEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211505
SCANS=22
79.052933	195.893219
91.055153	152.294876
92.049255	55.880054
93.057541	107.095482
106.066216	366.093414
118.065323	362.872559
119.072914	5513.685059
119.083763	155.633209
134.096298	9027.154297
135.112717	39.083435
152.107132	568.14679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211506
PEPMASS=259.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1cccc(N2CCNCC2)c1
INCHI=InChI=1S/C15H18N2O2/c1-2-3-7-15(18)19-14-6-4-5-13(12-14)17-10-8-16-9-11-17/h1,4-6,12,16H,3,7-11H2
INCHIAUX=BJTURLIGIHTNCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211506
SCANS=23
120.045021	61.599106
134.060898	170.555984
136.076065	862.251953
148.071838	41.906498
179.1185	495.426331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211507
PEPMASS=209.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211507
SCANS=24
104.958939	270.076782
105.032593	152.366669
120.952644	446.205078
127.053825	130.213516
138.963165	521.070312
151.051895	80.218147
152.06221	726.758911
209.060913	218.942917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211508
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211508
SCANS=25
104.95826	182.980606
105.032318	175.531219
120.953766	390.052368
138.965286	267.467468
152.062531	1319.876587
156.973801	282.19165
169.063217	56.925335
209.061462	303.879364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211509
PEPMASS=233.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1cccc(O)c1C(C)=O
INCHI=InChI=1S/C13H12O4/c1-3-4-8-12(16)17-11-7-5-6-10(15)13(11)9(2)14/h1,5-7,15H,4,8H2,2H3
INCHIAUX=PQQOJRCPFYUMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211509
SCANS=26
100.076752	127.0
102.905731	20.0
117.199608	11.0
123.07975	102.0
192.036545	78.0
421.489655	11.0
426.13266	11.0
435.770355	11.0
461.543243	11.0
475.563232	11.0
736.776917	11.0
937.042542	11.0
971.429504	11.0
1271.743042	11.0
1279.978516	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211511
PEPMASS=358.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_5-iodovanillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1c(I)cc(C=O)cc1OC
INCHI=InChI=1S/C13H11IO4/c1-3-4-5-12(16)18-13-10(14)6-9(8-15)7-11(13)17-2/h1,6-8H,4-5H2,2H3
INCHIAUX=GDXSNNVSNWOYKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211511
SCANS=28
88.021637	513.601562
107.967125	24.807247
116.052795	858.566101
210.956039	32.739529
239.967789	25.998217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211512
PEPMASS=358.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_5-iodovanillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1c(I)cc(C=O)cc1OC
INCHI=InChI=1S/C13H11IO4/c1-3-4-5-12(16)18-13-10(14)6-9(8-15)7-11(13)17-2/h1,6-8H,4-5H2,2H3
INCHIAUX=GDXSNNVSNWOYKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211512
SCANS=29
80.94606	105.0
88.023422	514.0
116.052742	1705.0
116.746071	43.0
118.049583	82.0
316.132416	11.0
426.937103	11.0
506.704224	11.0
1278.40564	11.0
1290.473755	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211513
PEPMASS=233.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1cccc(O)c1C(C)=O
INCHI=InChI=1S/C13H12O4/c1-3-4-8-12(16)17-11-7-5-6-10(15)13(11)9(2)14/h1,5-7,15H,4,8H2,2H3
INCHIAUX=PQQOJRCPFYUMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211513
SCANS=30
71.22554	11.0
97.914047	11.0
105.025986	51.0
197.088287	99.0
234.159531	142.0
287.87439	11.0
400.338654	11.0
501.358704	11.0
699.63916	11.0
871.684814	21.0
1001.698364	11.0
1002.354614	11.0
1004.369446	89.0
1195.646484	11.0
1289.142578	11.0
1289.300537	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211514
PEPMASS=233.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1cccc(O)c1C(C)=O
INCHI=InChI=1S/C13H12O4/c1-3-4-8-12(16)17-11-7-5-6-10(15)13(11)9(2)14/h1,5-7,15H,4,8H2,2H3
INCHIAUX=PQQOJRCPFYUMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211514
SCANS=31
60.511799	11.0
63.014874	11.0
100.969589	97.0
105.025986	65.0
105.035637	79.0
124.730087	11.0
149.034912	11.0
158.08992	116.0
183.293213	11.0
222.946045	11.0
247.171783	11.0
329.553162	11.0
359.276855	11.0
374.680695	11.0
729.394714	11.0
1044.274048	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211515
PEPMASS=233.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1cccc(O)c1C(C)=O
INCHI=InChI=1S/C13H12O4/c1-3-4-8-12(16)17-11-7-5-6-10(15)13(11)9(2)14/h1,5-7,15H,4,8H2,2H3
INCHIAUX=PQQOJRCPFYUMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211515
SCANS=32
101.950432	93.0
145.001602	72.0
149.027252	93.0
154.079285	125.0
333.71756	11.0
532.145386	11.0
695.308777	11.0
813.161743	11.0
945.445984	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211516
PEPMASS=271.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)OCCOCCOCCCl
INCHI=InChI=1S/C11H17ClO4/c1-2-3-4-11(13)16-10-9-15-8-7-14-6-5-12/h1H,3-10H2
INCHIAUX=YPNZYMUHMFGDMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211516
SCANS=33
52.284431	11.0
113.059227	58.0
183.029648	11.0
192.977936	117.0
253.703522	11.0
523.370544	11.0
655.218445	11.0
669.966431	11.0
694.513855	11.0
718.458435	11.0
756.880615	11.0
1062.502441	11.0
1089.124634	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211517
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211517
SCANS=34
79.355782	21.0
96.792107	11.0
109.02774	115.0
124.083679	73.0
127.052658	212.0
134.957794	11.0
138.962799	123.0
152.061844	677.0
152.931213	29.0
183.363403	41.0
209.059372	593.762268
210.371185	30.0
260.087341	11.0
431.283722	11.0
681.430359	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211518
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211518
SCANS=35
104.958344	151.852707
105.032898	70.853455
120.953308	395.594208
138.964554	331.23822
148.946533	27.675722
151.054413	130.686371
152.061462	839.456055
166.959793	60.198673
184.964905	26.206301
209.053589	32.276871
209.060532	143.55072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211519
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211519
SCANS=36
77.038734	89.170799
104.958054	163.4505
105.034828	101.31411
120.953339	304.019318
122.96936	39.935337
127.053482	102.864281
138.963333	215.879028
148.947128	73.130814
151.055206	119.779167
152.062088	771.600647
166.957016	65.629707
209.054886	121.429016
209.063187	127.402489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211520
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211520
SCANS=37
127.054993	154.391174
152.061066	640.027283
209.062393	89.220818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211521
PEPMASS=209.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_4-fluoroatechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(F)cc1O
INCHI=InChI=1S/C11H9FO3/c1-2-3-4-11(14)15-10-6-5-8(12)7-9(10)13/h1,5-7,13H,3-4H2
INCHIAUX=BDHSLPDFVPZLSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211521
SCANS=38
77.038834	27.452185
104.958832	110.30014
105.033279	114.267174
120.953438	491.133484
122.949104	22.003387
122.968422	43.662537
138.963776	247.314789
140.961212	33.582359
148.947113	30.304882
151.053345	101.4366
152.061661	866.390503
152.074814	18.859755
156.973587	49.22628
166.958527	58.414726
181.065948	28.68924
184.970734	26.088615
209.059464	226.199188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211523
PEPMASS=276.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C8:0 N-Acyl Methionine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1
INCHIAUX=QZNATRWVQKQCCC-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211523
SCANS=40
132.080627	131.996384
146.060074	465.583771
146.097504	113.207428
147.070099	97.382332
160.07428	233.196579
160.109726	127.759239
160.114075	141.998199
186.091614	578.190002
188.107605	175.047791
202.122482	1770.941162
220.096344	991.710693
220.130325	68.378716
246.113739	1505.256104
260.128357	6531.973633
260.148132	52.612247
261.146667	136.16037
276.160248	4076.475098
276.181335	114.704216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211524
PEPMASS=485.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Serotonin_C21:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(35)32-24-23-27-26-33-30-22-21-28(34)25-29(27)30/h21-22,25-26,33-34H,2-20,23-24H2,1H3,(H,32,35)
INCHIAUX=VWFBMXJXOGZRPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211524
SCANS=41
53.056229	130.0
68.931168	91.0
91.053131	86.0
95.043381	66.0
95.086258	203.0
97.100006	125.0
103.405174	60.0
105.069603	54.0
109.2724	11.0
115.053764	277.0
117.05674	298.0
117.887756	51.0
132.0784	644.236572
133.063675	130.0
133.069107	91.0
134.032898	11.0
141.05394	84.0
142.063492	295.0
144.044846	76.0
146.452545	135.0
148.077927	191.0
158.060974	78.0
159.066971	206.0
160.075409	23683.0
160.090805	193.0
160.443344	22.0
160.503021	48.0
160.63681	76.0
160.815567	53.0
161.038727	24.0
161.104507	17.0
161.266022	33.0
161.31189	11.0
161.822968	20.0
162.090805	198.0
162.691238	43.0
169.338623	35.0
175.095123	121.0
177.100113	90.0
177.110565	79.0
183.068817	46.0
188.069092	388.0
190.085861	99.0
202.088333	103.0
265.470642	146.0
281.90033	58.0
282.19046	11.0
288.832886	79.0
306.476349	20.0
326.345795	103.0
352.358185	226.0
434.474579	11.0
450.375488	200.0
468.377014	332.286438
468.389526	529.971313
470.23761	41.0
474.6586	39.0
484.357361	77.0
582.446594	11.0
1212.413208	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211525
PEPMASS=499.429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Serotonin_C22:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C32H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h22-23,26-27,34-35H,2-21,24-25H2,1H3,(H,33,36)
INCHIAUX=XNISEOLHGQOJHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211525
SCANS=42
52.07254	136.0
60.148785	90.0
81.069702	14.0
85.101814	189.0
85.277534	92.0
91.054634	232.0
95.087791	112.0
97.103104	146.0
97.138702	93.0
103.053093	240.0
105.069603	81.0
115.054169	296.0
117.057045	131.0
132.080383	693.0
133.064423	189.0
140.050323	76.0
142.066223	439.0
144.056152	127.0
146.063171	235.0
148.076797	295.0
159.067627	105.0
160.075439	25691.0
160.089813	82.0
160.443329	20.0
160.451294	11.0
160.896927	34.0
160.998856	26.0
161.331848	36.0
161.375732	14.0
161.403671	13.0
161.453552	31.0
161.507446	11.0
161.954849	12.0
162.090805	41.0
162.39888	42.0
175.088882	92.0
177.102768	304.0
183.070953	79.0
187.062103	119.0
188.068756	66.0
323.336731	73.0
340.361694	90.0
342.358124	39.0
343.250885	30.0
366.37561	140.674316
442.403534	61.0
470.407928	46.0
482.405212	492.004547
482.464935	22.0
484.429932	12.0
498.324799	73.0
500.402618	92.0
531.773621	11.0
1274.380127	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211526
PEPMASS=446.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyramine_C21:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1
INCHI=InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32)
INCHIAUX=QLIOTTXWAMRJJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211526
SCANS=43
77.038239	1459.576416
93.06942	2081.858887
103.054024	2773.441895
121.064568	69271.453125
138.090973	2295.302979
326.342773	1670.320068
352.359222	333.518555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211527
PEPMASS=468.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyramine_C21:0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1
INCHI=InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(32)30-26-25-27-21-23-28(31)24-22-27/h21-24,31H,2-20,25-26H2,1H3,(H,30,32)
INCHIAUX=QLIOTTXWAMRJJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211527
SCANS=44
109.100082	79.0
153.431396	11.0
282.277527	103.0
396.552582	11.0
468.250671	93.0
468.369629	38.0
478.364868	60.0
850.205811	11.0
903.019287	11.0
1191.320312	11.0
1193.013062	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211528
PEPMASS=460.416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyramine_C22:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1
INCHI=InChI=1S/C30H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(33)31-27-26-28-22-24-29(32)25-23-28/h22-25,32H,2-21,26-27H2,1H3,(H,31,33)
INCHIAUX=IMRCWIVSPJOTKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211528
SCANS=45
50.995964	14.0
51.139606	11.0
61.044868	125.0
77.038628	107.0
85.101669	226.0
88.0746	81.0
91.053131	393.0
93.069374	351.0
95.086258	106.0
103.05394	382.0
104.800919	11.0
109.100082	90.0
120.977249	11.0
121.064316	10621.0
121.075912	138.0
122.651756	22.0
122.919769	39.0
123.114868	79.0
138.090927	337.0
148.514404	11.0
340.352997	59.0
340.362488	149.0
340.744293	11.0
366.361847	118.0
460.42923	131.0
531.034973	11.0
602.88031	11.0
622.490295	11.0
645.906555	11.0
686.048584	11.0
1138.254272	11.0
1211.341064	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211529
PEPMASS=469.416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tryptamine_C21:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34)
INCHIAUX=XDCACMUWLVYIPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211529
SCANS=46
53.911827	80.0
61.24995	95.0
67.923058	25.0
68.057732	125.0
71.085495	200.0
72.088043	82.0
77.038628	83.0
81.069695	128.0
83.084419	96.0
85.102943	164.0
86.595139	106.0
91.054337	142.0
92.058495	82.0
93.992874	109.0
95.083199	199.0
96.085876	13.0
97.100006	183.0
110.103073	103.0
113.745148	61.0
114.367447	150.0
115.053009	769.331543
116.048164	48.0
117.055344	91.0
117.068993	1440.0
121.101654	112.0
121.160431	85.0
121.759331	11.0
124.120705	58.0
127.053497	547.0
128.04985	169.0
129.052399	112.0
132.081604	1025.248779
135.116974	130.0
137.130829	99.0
143.071808	1144.491699
143.683151	50.0
143.927994	30.0
143.96756	127.0
143.984528	38.0
144.001495	62.0
144.02034	38.0
144.048615	23.0
144.058029	85.0
144.080658	70506.0
144.095276	763.0
144.19191	38.0
144.20134	25.0
144.416687	33.0
144.428375	100.539589
144.436401	57.460411
144.461731	13.0
144.476837	40.0
144.656235	56.0
144.675125	59.0
144.750702	25.0
144.799835	26.0
144.869766	30.0
144.88678	28.0
144.983215	55.0
145.026718	27.0
145.172394	32.0
145.196991	45.0
145.225372	11.0
145.337067	37.0
145.407135	14.0
145.433655	15.0
145.532166	11.0
145.543533	13.0
145.625015	27.0
145.642075	11.0
145.755829	27.0
145.793747	12.0
145.930328	12.0
145.941711	13.0
146.096573	225.0
146.241653	12.0
146.395538	24.0
146.444946	23.0
147.025223	32.0
149.035477	11.0
155.06015	136.0
155.066025	115.0
156.084702	119.0
158.096512	89.0
159.087448	91.0
161.106491	83.0
171.10498	57.0
172.076248	365.0
182.094711	69.0
186.113831	86.0
200.106094	61.0
200.203857	108.0
242.249359	63.0
275.122314	11.0
311.157288	81.0
326.340118	1220.457275
349.597168	62.0
352.239227	55.0
352.359558	504.0
434.379639	68.0
440.387573	335.24649
442.39032	64.0
452.388	1704.404541
452.413086	12.0
455.964508	71.0
621.385681	97.0
1243.219849	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211530
PEPMASS=490.427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxy_tyramine_C22:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(OC)c1
INCHI=InChI=1S/C31H55NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(34)32-26-25-28-23-24-29(33)30(27-28)35-2/h23-24,27,33H,3-22,25-26H2,1-2H3,(H,32,34)
INCHIAUX=OPRFGFSYQFMMDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211530
SCANS=47
67.054771	179.679977
71.085396	230.403717
81.071655	231.207214
85.101425	383.258118
91.054123	1691.231079
95.050011	232.320023
95.085526	302.116302
109.10154	259.810822
119.048615	2666.676514
123.081253	165.865402
136.052704	532.073914
151.074997	32236.091797
151.090485	240.51268
166.086334	109.898178
168.100189	826.181458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211531
PEPMASS=483.433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tryptamine_C22:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C32H54N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(35)33-27-26-29-28-34-31-24-22-21-23-30(29)31/h21-24,28,34H,2-20,25-27H2,1H3,(H,33,35)
INCHIAUX=HAWFHRQOMIMGFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211531
SCANS=48
85.101189	88.304482
91.053696	109.246429
95.086784	80.582863
103.052849	59.548985
109.100082	81.029243
115.053696	366.290222
117.070099	850.571716
118.066284	60.871189
127.054794	417.803772
132.080002	386.838989
143.072479	808.374756
144.080612	39171.816406
144.095261	234.710922
144.429306	22.258631
144.980667	16.662392
146.092621	162.34227
159.092026	78.231255
161.107788	148.32196
172.07576	318.120056
340.358917	694.020264
366.373627	204.029053
466.404602	817.298523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211532
PEPMASS=452.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenethylamine_C21:0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1
INCHI=InChI=1S/C29H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(31)30-27-26-28-23-20-19-21-24-28/h19-21,23-24H,2-18,22,25-27H2,1H3,(H,30,31)
INCHIAUX=AKGHWRRDKLCYBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211532
SCANS=49
71.085602	402.052765
71.425957	35.773582
77.038567	1368.290894
79.054398	1330.983765
81.070648	346.919006
83.085236	79.769501
85.101227	436.933136
88.074783	314.992676
95.085838	700.208496
102.091469	36.374382
103.053558	1839.208252
105.069542	40243.820312
105.082054	328.052399
105.367546	97.213188
105.374092	67.571823
105.638664	14.71472
105.678329	19.653791
105.965904	23.532232
106.06089	18.75086
106.211586	14.719035
109.100174	201.67215
120.08213	103.351768
122.095985	5774.239746
123.115211	42.250286
130.121857	59.483315
159.157654	89.159897
326.333527	38.439342
326.341888	2010.973267
352.357147	64.420921
430.404968	827.11438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211533
PEPMASS=444.422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenethylamine_C22:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1
INCHI=InChI=1S/C30H53NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(32)31-28-27-29-24-21-20-22-25-29/h20-22,24-25H,2-19,23,26-28H2,1H3,(H,31,32)
INCHIAUX=LQGGTHMVCAITRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211533
SCANS=50
67.054771	174.496246
71.086288	408.567505
77.039551	730.512085
79.054581	1073.531494
81.069839	625.399292
83.085915	206.821548
85.101479	409.297333
85.6772	87.860481
88.075241	160.761383
95.085411	471.959625
99.114906	94.24395
103.053726	884.017761
104.912712	76.52832
105.06958	36026.425781
105.082146	387.736389
109.099854	229.161209
120.081375	330.237946
122.095932	5959.007812
340.357208	2068.497559
444.420776	1668.364136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211534
PEPMASS=343.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ornithine_C14:0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(19(23)24)14-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)/t17-/m0/s1
INCHIAUX=QPUUPYWSXYCJGQ-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211534
SCANS=51
51.248611	141.0
67.055244	124.0
67.676582	175.0
68.049553	259.0
69.069206	205.0
69.969704	130.0
70.06514	18418.923828
70.074844	24.0
70.427643	12.0
70.638687	17.0
70.728477	38.0
70.733757	11.0
70.827576	52.0
70.877815	51.0
70.958496	21.0
70.992897	11.0
70.998192	31.0
71.051132	129.0
71.085854	280.0
71.43425	36.0
72.429291	149.0
80.060165	76.0
81.069176	283.0
84.089447	87.0
85.057175	40.0
85.100891	286.0
85.10643	46.0
87.093651	223.0
88.077187	238.0
91.333725	11.0
95.08651	794.0
97.075844	374.0
98.057503	349.0
99.045883	260.0
107.086868	161.0
109.100815	500.0
115.087067	3381.106934
116.027985	47.0
116.070343	10008.0
116.13797	12.0
116.749794	57.0
122.052498	33.0
133.097305	849.0
134.092987	71.0
137.105148	11.0
166.161255	108.0
167.0289	30.0
189.26178	11.0
228.084198	51.0
228.229065	250.333328
228.233459	209.0
229.471542	32.0
230.05957	34.0
240.227249	79.0
250.254379	83.0
252.272018	148.0
252.692688	54.0
279.2724	48.0
279.280273	59.0
280.265411	99.0
326.261017	79.0
326.273987	157.0
418.079926	11.0
813.089355	92.0
850.25061	165.0
867.326111	123.0
947.972839	112.0
949.317627	158.0
949.375732	29.0
950.174377	75.0
951.331787	11.0
1012.358948	107.0
1035.178467	77.0
1068.546875	132.0
1068.716309	91.0
1172.381836	86.0
1235.56543	94.0
1244.996094	33.0
1257.423828	121.0
1263.284058	90.0
1275.39856	133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211535
PEPMASS=473.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tryptophan_3-hydroxy-heptadecanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCC(O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C28H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23(31)20-27(32)30-26(28(33)34)19-22-21-29-25-18-15-14-17-24(22)25/h14-15,17-18,21,23,26,29,31H,2-13,16,19-20H2,1H3,(H,30,32)(H,33,34)/t23?,26-/m0/s1
INCHIAUX=LUZAFLHELTWAGW-NASUQTAISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211535
SCANS=52
132.080643	142.482697
185.069366	335.755493
231.114349	535.777222
473.344757	4263.561035
473.398041	37.065598
474.375885	26.526207
476.337646	17.971918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211536
PEPMASS=426.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenethylamine_3-hydroxy-octadecanoic-acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccccc1
INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(28)23-26(29)27-22-21-24-18-15-14-16-19-24/h14-16,18-19,25,28H,2-13,17,20-23H2,1H3,(H,27,29)
INCHIAUX=PRKDUUVORJJSIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211536
SCANS=53
87.10894	11.0
93.067978	100.0
123.924896	11.0
357.149689	80.0
427.337769	75.0
428.234344	45.0
809.962219	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211537
PEPMASS=436.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine_3-hydroxy-octadecanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)CC(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(28)21-26(31)27-19-18-22-16-17-24(29)25(30)20-22/h16-17,20,23,28-30H,2-15,18-19,21H2,1H3,(H,27,31)
INCHIAUX=ATLYIOSFXXRJEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211537
SCANS=54
60.152439	101.0
72.04493	187.0
98.11335	96.0
100.075249	1084.0
111.117386	106.0
128.106812	189.0
142.126083	201.0
142.137985	11.0
143.12085	77.0
170.151947	230.0
172.168808	86.0
172.647247	13.0
184.156342	131.0
185.12738	11.0
187.838364	59.0
198.182251	48.0
212.200897	87.0
268.262115	131.0
324.111237	79.0
324.221527	11.0
324.31485	75.0
324.325714	3333.599121
324.914764	78.0
325.203583	28.0
346.306152	211.0
346.319122	100.0
418.31131	63.0
437.343689	76.0
565.956482	11.0
591.924255	11.0
780.273254	11.0
1259.170044	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211538
PEPMASS=484.424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211538
SCANS=55
67.041519	385.317566
67.96228	45.915245
68.0495	6328.950195
68.056023	144.995102
71.085999	244.969315
78.034241	347.114288
81.04422	267.267212
81.069649	439.363831
82.052605	380.953033
83.06057	21924.408203
83.071007	216.798294
84.05706	87.646774
84.102982	31.51466
85.101639	795.557983
93.298302	68.015923
94.878456	61.875622
94.933907	149.763367
94.988411	61.754684
94.995888	112.949242
95.017342	48.86129
95.025154	62.351841
95.030113	132.469391
95.03595	18.868544
95.046165	128.820282
95.050919	90.745399
95.061356	421527.46875
95.072479	34576.804688
95.118347	182.731659
95.136246	114.892921
95.143768	1023.044861
95.150383	170.697464
95.193184	11.478582
95.214302	31.582949
95.336288	418.171356
95.343109	1318.388672
95.349724	1437.593872
95.354668	207.066559
95.390968	52.55582
95.561066	36.465645
95.623131	13.217397
95.76786	10.704238
95.80867	17.930847
95.851944	15.295851
95.895943	51.348572
95.933693	25.329069
96.057808	1338.222656
96.075623	44.758652
96.268898	16.436611
96.401031	25.049458
96.415199	19.928078
96.673615	18.025911
96.987259	15.51171
97.101692	197.739624
109.101761	314.404419
110.071922	1008.441223
111.074821	63.297318
111.875923	133.083084
111.973793	21.123287
112.018669	81.801903
112.053543	144.465698
112.07386	180.588516
112.088326	341983.4375
112.100098	23580.726562
112.150032	29.572781
112.178337	786.600769
112.188011	217.51355
112.248756	59.145561
112.260155	43.116882
112.387032	242.570343
112.394493	918.342834
112.401176	1116.840576
112.407455	37.981663
112.613647	37.627285
112.654778	10.394865
112.696083	20.077591
112.820412	30.835379
112.855446	24.18005
112.917	22.35911
112.92662	20.240042
112.978951	10.609175
112.999741	10.704238
113.066803	53.671604
113.084274	1153.07373
113.132027	49.37722
113.281387	23.288456
113.515465	10.609175
114.087692	118.71109
123.056137	206.977295
123.116226	77.404015
368.388428	1495.300659
368.409882	108.373268
427.404602	101.266304
433.418182	74.331612
444.436554	209.638824
445.434601	184.294449
446.418091	113.481369
446.452484	49.316555
462.442688	13340.878906
462.46228	130.80246
462.631775	30.360964
462.922333	45.194435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211539
PEPMASS=444.432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211539
SCANS=56
68.049026	544.104309
78.034492	120.564568
83.060204	1657.964233
95.060364	23837.253906
95.071915	54.183247
95.774696	25.458117
96.006798	25.576353
96.057686	141.465973
96.545486	12.545812
112.086952	18834.228516
112.099388	76.863007
112.394669	25.152706
113.082832	133.049301
368.384949	203.500443
462.441101	1055.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211540
PEPMASS=462.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211540
SCANS=57
68.049141	122.0
73.300659	91.0
82.050987	152.0
83.06028	1928.0
83.686592	21.0
85.103004	336.0
91.816116	103.0
92.877174	101.0
94.885956	75.0
94.90432	55.0
95.06044	24595.0
95.069855	241.0
95.086487	80.0
95.153885	60.0
95.216713	82.0
95.475899	26.0
95.620216	27.0
95.687805	37.0
95.732361	12.0
96.043037	57.0
96.086143	42.0
96.446739	11.0
97.058525	12.0
97.351196	47.0
111.993736	22.0
112.045273	16.0
112.086975	18622.0
112.394669	13.0
112.552902	31.0
112.681244	29.0
113.123482	24.0
113.22039	35.0
113.447784	51.0
113.454475	24.0
113.759155	25.0
114.013916	38.0
383.934479	63.0
434.418304	92.0
444.433533	47.0
446.430847	109.895065
462.31427	14.0
462.441711	1373.065308
462.476379	77.0
462.520294	86.0
463.436768	188.129486
464.244598	29.0
1017.993896	141.0
1049.137085	91.0
1140.391113	11.0
1171.059814	84.0
1265.038086	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211541
PEPMASS=462.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211541
SCANS=58
68.049301	714.851868
81.068695	88.398705
83.060478	1252.598145
85.101326	92.051208
95.060318	22234.820312
95.07402	62.875916
95.516823	10.07705
112.087105	16745.816406
112.099251	80.106804
113.083351	92.577484
368.386353	37.343712
462.442444	1047.408081
463.45871	86.635597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211542
PEPMASS=527.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=serotonin_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C34H58N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(38)35-27-26-30-29-36-33-25-24-31(37)28-32(30)33/h24-25,28-29,36-37H,2-23,26-27H2,1H3,(H,35,38)
INCHIAUX=QLZQXTNKCAWWES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211542
SCANS=59
58.894531	104.0
67.055183	120.0
77.038246	123.0
95.085442	203.0
105.070114	92.0
111.537125	78.0
115.052681	228.0
116.060616	98.0
117.058914	281.0
117.071243	81.0
117.642921	17.0
121.029663	119.0
127.312103	51.0
130.066528	79.0
131.048157	105.0
131.968506	33.0
132.080933	1024.0
133.051453	223.0
133.06958	128.0
142.059601	96.0
142.406113	76.0
148.075226	228.0
159.069626	85.0
159.980484	136.0
160.059616	63.0
160.0755	37536.0
160.09111	119.0
160.252411	69.0
160.361771	49.0
160.443329	53.0
160.451294	43.0
160.566696	59.0
160.674179	33.0
160.714005	11.0
160.757812	41.0
160.863373	22.0
160.877304	49.0
161.188217	25.0
161.335815	60.0
161.419601	25.0
161.73703	70.0
162.090775	158.0
162.110764	22.0
163.138229	23.0
163.513565	33.0
163.718491	69.0
171.571487	28.0
174.057327	70.0
174.090057	178.0
175.086578	123.0
177.102493	214.0
179.107849	52.0
184.075043	55.0
188.07048	388.0
210.091766	50.0
228.140671	117.0
257.264313	67.0
285.36557	11.0
368.373138	120.0
368.385925	411.0
368.403015	99.0
394.402924	201.0
440.419678	43.0
480.410065	52.0
492.43338	80.0
510.432434	1733.444824
510.500305	30.0
511.529938	76.0
513.200867	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211543
PEPMASS=504.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C32H57NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)33-27-26-29-24-25-30(34)31(35)28-29/h24-25,28,34-35H,2-23,26-27H2,1H3,(H,33,36)
INCHIAUX=MOHKWSLSQZGNOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211543
SCANS=60
65.039787	50.771378
71.085327	326.728333
79.053658	159.734726
81.069649	531.442444
83.085579	227.957993
85.101547	709.38855
91.054161	3558.80957
95.085434	589.840149
97.10186	321.918976
109.065674	223.264206
109.100655	104.319023
119.04892	3181.312744
136.04776	58.595264
136.075729	65.881912
137.026917	29.284292
137.059891	55525.019531
137.074203	637.62854
137.159424	14.698974
137.399826	119.271431
137.407059	101.097504
137.819946	12.305248
138.740356	24.144215
152.070389	125.158173
154.086182	5115.495117
368.387695	377.102783
394.404846	62.628677
487.420807	109.295616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211544
PEPMASS=462.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211544
SCANS=61
68.04937	200.518677
74.045624	53.837551
81.070869	28.318272
83.060272	968.995667
95.060448	14848.000977
95.067719	46.564621
95.072701	11.28108
95.078049	15.805086
95.08651	29.268452
95.400185	16.339527
95.888123	15.965522
96.056076	98.786095
96.072235	18.800873
96.088737	26.206179
96.342369	23.280233
110.060005	153.279831
110.07328	96.261551
112.087029	12059.96875
112.098991	49.0644
112.907005	17.532495
113.083755	107.183746
123.054459	38.026234
368.390961	80.02758
461.417023	48.486279
462.440125	936.566345
484.428986	15.805205
561.397949	22.877527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211545
PEPMASS=488.448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tyramine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1
INCHI=InChI=1S/C32H57NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(35)33-29-28-30-24-26-31(34)27-25-30/h24-27,34H,2-23,28-29H2,1H3,(H,33,35)
INCHIAUX=XCBHQBOPFMVQJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211545
SCANS=62
69.069992	114.582779
71.08503	524.830261
77.038506	1478.883789
79.05426	91.721146
81.068977	216.384216
83.085434	316.888153
85.10154	658.3703
91.054367	1540.880249
93.069511	2016.275513
95.084717	331.79837
97.10199	159.626892
102.046722	71.572334
103.054802	1657.909546
109.101982	232.564056
111.116653	81.815254
121.06546	59336.46875
121.078873	701.368408
121.385017	90.28743
121.392487	60.829811
121.773216	15.1503
121.792236	30.770195
121.980721	15.60382
123.118118	57.767399
136.074615	146.21904
138.091782	3161.633057
368.389038	828.422974
394.404175	876.227234
395.414642	162.692261
488.444305	313.100922
490.346375	26.695261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211546
PEPMASS=484.424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211546
SCANS=63
83.059898	381.103424
95.060371	7117.160156
112.086906	5229.795898
462.440796	270.023956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211547
PEPMASS=462.442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=histamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1
INCHI=InChI=1S/C29H55N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)31-25-24-28-26-30-27-32-28/h26-27H,2-25H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=XDEGBRWLSNIGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211547
SCANS=64
68.048759	55.295673
83.059685	154.722153
95.060432	2769.059814
95.075844	95.195457
95.130356	15.15922
112.087059	2300.862061
112.100571	18.733961
462.442627	87.140205
462.455353	31.409248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211548
PEPMASS=511.464
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tryptamine_tetracosanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C34H58N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h23-26,30,36H,2-22,27-29H2,1H3,(H,35,37)
INCHIAUX=LQPINJBBNVSTDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211548
SCANS=65
77.038795	133.988098
81.070198	113.98069
85.101982	216.164139
91.054825	182.422729
95.085045	143.852737
109.101501	156.358734
115.054832	391.309082
117.057693	463.656403
117.069229	1023.419495
123.117188	71.948196
127.054466	451.121185
132.08165	660.398254
133.290695	13.883759
142.065216	63.719078
143.072998	1013.075256
144.080902	63136.53125
144.095627	922.774963
144.429077	76.921654
144.435974	59.198528
144.938095	15.523897
145.033279	13.285135
145.368668	34.385422
159.090347	57.457314
161.108276	795.829834
172.074844	193.166504
368.388763	960.401917
394.40509	494.200714
450.406799	43.350857
476.4216	28.574703
477.435333	28.312998
494.436127	1670.972778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211549
PEPMASS=285.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cadaverine_dodecanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC(=O)NCCCCCN
INCHI=InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-11-14-17(20)19-16-13-10-12-15-18/h2-16,18H2,1H3,(H,19,20)
INCHIAUX=CWTPAIMKFUXMBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211549
SCANS=66
67.054375	579.742798
69.070251	1337.179688
71.085281	508.256744
81.069611	1940.302002
85.100815	835.862549
86.096474	65319.914062
86.107864	760.571472
86.365707	189.364532
86.371666	136.498322
86.973091	15.066891
88.074959	293.678528
95.085716	2158.457031
103.123108	561.758118
109.101273	1745.551025
123.116356	327.280548
140.108109	81.033447
183.173309	380.038269
200.199905	2246.585449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211550
PEPMASS=497.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=serotonin_euricic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-
INCHIAUX=ABYYCAVICKVDQH-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211550
SCANS=67
71.085304	185.065781
81.070251	82.14183
83.085243	275.498444
90.04731	87.567314
95.085999	288.510803
97.101158	389.942444
105.070305	370.893097
115.054184	1111.878662
117.05777	838.119812
121.100761	246.99588
123.118446	250.035965
132.080734	1696.935181
133.051834	189.167526
133.065292	427.394653
134.060577	90.046249
142.065689	1172.459961
146.060287	518.96814
148.076324	934.42749
159.068176	468.639252
160.038742	25.231245
160.075745	99278.492188
160.091354	2612.769775
160.443481	257.65213
160.451065	234.494827
161.241058	21.138746
161.295975	24.016443
161.372849	32.531345
162.096008	84.640289
174.05426	126.950668
177.101776	669.162354
187.057053	62.779034
188.071075	278.916748
198.09079	59.455292
364.356079	900.894714
480.385437	1385.180298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211551
PEPMASS=497.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=serotonin_euricic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-
INCHIAUX=ABYYCAVICKVDQH-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211551
SCANS=68
64.036819	11.0
96.087532	109.0
100.064491	11.0
129.102554	102.0
146.057587	117.0
159.069656	70.0
160.075531	3264.759521
161.088577	86.0
172.073975	121.0
256.164612	121.0
282.137695	11.0
323.331207	92.0
351.697205	11.0
380.382202	29.0
417.989777	11.0
452.385468	101.0
468.395538	67.0
491.268951	11.0
526.120361	11.0
862.047974	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211552
PEPMASS=497.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=serotonin_euricic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-
INCHIAUX=ABYYCAVICKVDQH-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211552
SCANS=69
67.058632	49.794964
69.071136	124.630753
71.086647	123.71286
77.038322	320.602295
81.069695	381.104889
83.08567	764.411987
85.10157	210.415283
91.054749	125.523026
93.071861	198.86142
95.085304	761.919861
96.089073	137.887054
97.100441	561.548218
105.070335	718.158081
107.086189	146.364029
109.10144	706.35553
111.079414	174.033234
115.054306	2547.289795
117.057198	975.134827
121.100967	363.273865
130.065292	400.120087
131.073257	152.979584
132.080948	3410.788818
132.088669	134.707428
133.053345	96.0
133.065155	424.67157
134.060181	142.771713
134.069443	26.794964
142.065781	1063.369751
143.04953	101.682014
146.059906	898.909424
147.06488	130.951569
148.075592	1355.861816
159.067245	629.074036
160.039307	185.479355
160.049774	74.361649
160.075943	191566.875
160.091171	8786.364258
160.442917	515.363586
160.450699	607.014771
160.462479	11.592311
160.734741	25.0
160.845871	25.184622
160.858643	54.592312
161.053101	31.828192
161.667191	10.592311
161.875061	13.553866
162.283234	34.171806
174.054901	397.861115
174.091705	477.478912
177.103134	1433.208008
188.071243	851.281006
189.073715	101.497391
216.101395	80.405304
270.185028	72.146179
312.233276	220.05365
340.226257	41.910297
364.356842	1341.61853
384.285461	70.961555
480.383575	3315.872559
543.410889	52.535835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211553
PEPMASS=372.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spermidine_3-hydroxy_tetradecanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC(O)CC(=O)NCCCCNCCCN
INCHI=InChI=1S/C21H45N3O2/c1-2-3-4-5-6-7-8-9-10-14-20(25)19-21(26)24-18-12-11-16-23-17-13-15-22/h20,23,25H,2-19,22H2,1H3,(H,24,26)
INCHIAUX=DBZQWGBHXHPVFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211553
SCANS=70
69.070259	58.093544
70.065254	57.537258
72.081223	525.206848
79.054947	27.160009
83.085258	128.600235
84.081131	860.275269
95.084892	66.276131
97.100616	192.943069
98.05986	466.208405
111.115883	73.989113
112.075386	53.722321
112.112045	1424.619385
113.093689	40.169598
114.091042	572.644836
127.086182	75.627815
129.13916	207.709915
135.11795	65.058365
155.118073	384.354492
168.137848	73.498558
171.149673	304.101044
188.176956	84.618538
209.189575	194.728714
226.21315	62.007893
266.247498	422.079498
280.262451	1509.232544
284.257629	82.012894
297.290466	177.105881
298.27301	626.325806
315.300995	40.174194
337.31778	21.325512
337.321716	451.999451
354.344452	46.796276
355.327637	83.961945
355.332703	462.029968
372.359406	349.944641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211554
PEPMASS=329.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cadaverine_3-hydroxy_tetradecanoic_acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC(O)CC(=O)NCCCCCN
INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-11-14-18(22)17-19(23)21-16-13-10-12-15-20/h18,22H,2-17,20H2,1H3,(H,21,23)
INCHIAUX=DYAMKNXBGAAFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211554
SCANS=71
69.071114	491.949402
69.082001	60.348686
79.053711	168.378922
81.069382	170.298218
83.085434	790.218994
84.079781	98.705078
86.086853	39.53693
86.096626	9511.295898
86.105148	84.495865
87.093369	74.979279
93.070175	241.568039
95.085281	365.214996
97.065536	207.776886
97.100838	253.261703
103.123756	290.278992
109.098976	91.202896
111.080841	191.9729
111.115372	172.683014
112.075241	377.927765
121.100479	390.133911
125.095749	118.025536
128.106552	89.271515
129.102493	361.254913
135.118042	168.571869
149.13266	157.024246
191.178848	89.82444
209.18924	119.284592
226.216217	78.159775
239.221176	34.060646
294.282135	516.250122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211555
PEPMASS=429.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=serotonin_3-hydroxy-cis-11-hexadecenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC/C=C\CCCCCCCC(O)CC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C26H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(29)19-26(31)27-17-16-21-20-28-25-15-14-23(30)18-24(21)25/h5-6,14-15,18,20,22,28-30H,2-4,7-13,16-17,19H2,1H3,(H,27,31)/b6-5-
INCHIAUX=PNXJELRAVBSCEG-WAYWQWQTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211555
SCANS=72
229.190689	11.0
264.228424	11.0
371.714478	23.0
428.328522	60.0
429.311584	269.25
857.986938	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211556
PEPMASS=411.406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E)-tetradec-9-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C24H50N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(29)28-23-16-22-27-20-14-13-19-26-21-15-18-25/h5-6,26-27H,2-4,7-23,25H2,1H3,(H,28,29)/b6-5+
INCHIAUX=KHSDWDMTMLNSEX-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211556
SCANS=73
84.081841	193.96283
112.111954	839.277954
129.137436	148.020737
266.247131	308.269165
337.320282	261.042969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211557
PEPMASS=411.406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E)-tetradec-9-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C24H50N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(29)28-23-16-22-27-20-14-13-19-26-21-15-18-25/h5-6,26-27H,2-4,7-23,25H2,1H3,(H,28,29)/b6-5+
INCHIAUX=KHSDWDMTMLNSEX-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211557
SCANS=74
72.079819	171.050339
83.084846	92.482414
84.080711	1893.137817
97.101707	106.701836
109.099899	139.38739
111.116982	119.444893
112.111679	5417.333496
121.100891	184.965042
129.138504	2193.990479
129.152481	39.016399
135.117111	44.655041
149.131729	61.529163
191.179062	177.683975
209.190445	214.087997
265.263306	57.019409
266.247742	10676.419922
266.273163	39.310192
337.320282	816.402222
337.343109	59.626709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211558
PEPMASS=465.453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(9E,12E)-octadeca-9,12-dienoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C28H56N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(33)32-27-20-26-31-24-18-17-23-30-25-19-22-29/h6-7,9-10,30-31H,2-5,8,11-27,29H2,1H3,(H,32,33)/b7-6+,10-9+
INCHIAUX=WZNDLELCAATOBB-AVQMFFATSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211558
SCANS=75
72.08049	113.678429
81.070282	117.462914
84.081093	700.237915
91.055267	26.151525
95.08606	54.17382
97.064514	12.796905
97.101654	30.095196
109.100227	20.377094
112.111794	2866.015625
112.1231	21.410023
121.101814	19.065542
129.138412	1619.460449
137.132782	33.235168
151.11087	38.012634
235.203568	16.154783
319.313629	62.685547
320.281067	15.668277
320.294708	5849.217773
320.320282	17.151251
320.329895	40.600853
321.567078	16.941883
322.244781	17.120829
391.369324	834.92157
391.380341	27.508312
466.460327	21.920576
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211559
PEPMASS=355.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E) -dec-2-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC/C=C/C(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C20H42N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h8,13,22-23H,2-7,9-12,14-19,21H2,1H3,(H,24,25)/b13-8+
INCHIAUX=VXTAKICPQAZQDN-MDWZMJQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211559
SCANS=76
84.080276	755.583557
112.111984	2399.676758
129.138	806.239807
153.126877	99.468796
210.18483	1388.237793
264.233429	235.150986
281.259308	285.70401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211560
PEPMASS=355.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_(E) -dec-2-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC/C=C/C(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C20H42N4O/c1-2-3-4-5-6-7-8-13-20(25)24-19-12-18-23-16-10-9-15-22-17-11-14-21/h8,13,22-23H,2-7,9-12,14-19,21H2,1H3,(H,24,25)/b13-8+
INCHIAUX=VXTAKICPQAZQDN-MDWZMJQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211560
SCANS=77
69.070274	321.0
69.582687	26.0
69.743927	113.0
70.065651	73.0
71.0485	112.0
72.080643	598.0
72.084854	124.0
77.041077	128.0
79.054337	111.0
81.069763	450.0
81.383759	11.0
83.08493	256.0
84.080849	5649.0
84.089935	270.0
84.639061	39.0
85.002129	11.0
87.116203	26.0
90.496536	76.0
91.051689	97.0
93.069504	732.0
98.102455	104.0
105.229179	108.0
107.085594	629.0
108.234131	11.0
109.100227	120.0
111.079353	91.0
111.994965	39.0
112.019897	52.0
112.039841	81.0
112.083069	75.0
112.111618	15913.0
112.122063	115.0
112.124847	179.0
112.760841	32.0
112.840904	49.0
113.323586	60.0
114.135925	119.0
114.219841	12.0
129.138626	3321.0
129.148834	128.0
130.134247	102.0
130.629227	26.0
133.100052	103.0
133.38649	14.0
135.116501	3402.0
135.126236	91.0
152.140472	158.0
153.125626	333.0
164.140884	93.0
182.153946	478.93634
193.140381	112.0
197.972214	71.0
209.19838	124.0
210.003326	11.0
210.171783	101.0
210.185211	20937.767578
210.344864	11.0
210.691238	11.0
210.917801	89.0
211.037903	13.0
211.494476	54.0
211.553864	11.0
211.777786	16.0
212.296936	33.0
212.381622	14.0
281.258301	1035.823975
282.108612	77.0
339.825989	30.0
349.156952	11.0
1205.001099	107.0
1250.266602	11.0
1280.800415	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211561
PEPMASS=439.438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N1, N1'-(butane-1,4-diyl)bis (propane-1,3-diamine)_E-hexadec-9-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC/C=C/CCCCCCCC(=O)NCCCNCCCCNCCCN
INCHI=InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(31)30-25-18-24-29-22-16-15-21-28-23-17-20-27/h7-8,28-29H,2-6,9-25,27H2,1H3,(H,30,31)/b8-7+
INCHIAUX=OVXYPVXRUQHPMP-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211561
SCANS=78
72.080025	57.706013
83.085732	14.278648
84.080963	513.531372
95.084648	30.228867
112.075684	27.57362
112.111839	1505.447632
112.118858	31.460587
121.1008	34.846066
123.11924	24.682491
129.138138	907.070312
135.117981	40.054577
137.131851	10.117889
149.132568	25.40794
237.221634	21.079645
293.292114	22.880978
294.25885	23.927505
294.265228	24.595642
294.278961	3543.403076
294.290741	23.362015
294.303772	25.922293
365.340851	28.375694
365.349609	60.716583
365.352814	276.414734
366.340179	35.698315
366.368011	12.03629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211562
PEPMASS=355.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-lysine_(E)-tetradec-9-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC/C=C/CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O
INCHI=InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-17-14-13-15-18(21)20(24)25/h5-6,18H,2-4,7-17,21H2,1H3,(H,22,23)(H,24,25)/b6-5+/t18-/m0/s1
INCHIAUX=PKRYJKGHHKHOSG-QWNKOJSDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211562
SCANS=79
67.028252	143.0
67.36557	119.0
67.375877	42.0
69.050491	97.0
69.070068	107.0
72.718307	66.0
78.040993	86.0
79.05294	31.0
81.070061	534.0
83.085548	630.0
84.08075	15299.186523
84.092323	13.0
84.728676	42.0
85.064407	155.0
85.138298	12.0
85.164383	14.0
86.012947	69.0
91.059181	96.0
93.069489	270.0
95.085457	727.0
95.704544	13.0
97.066063	93.0
97.102058	408.317841
101.107666	177.0
102.090309	228.0
107.083626	109.0
109.101624	241.0
110.070663	294.0
112.079742	152.0
120.042915	86.0
121.100899	837.521118
123.115021	102.0
128.07132	110.0
129.102325	2281.843994
129.111435	128.0
130.08606	3546.0
130.094833	83.0
131.341034	14.0
131.914047	20.0
132.264236	13.0
132.372635	26.0
134.960159	58.0
135.00943	126.0
135.118393	223.0
135.455078	45.0
136.724792	58.0
137.130951	105.0
147.114288	754.0
149.1315	122.0
153.12619	91.0
156.080841	74.0
208.172867	57.0
209.187027	106.0
209.193848	73.0
227.993835	11.0
304.097137	11.0
312.166565	56.0
328.346375	11.0
362.162415	72.0
821.895142	11.0
946.41626	11.0
1056.071899	31.0
1076.993652	118.0
1247.397095	93.0
1293.800659	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211563
PEPMASS=240.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentan-1-amine_(E) -dec-2-enoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC/C=C/C(=O)NCCCCC
INCHI=InChI=1S/C15H29NO/c1-3-5-7-8-9-10-11-13-15(17)16-14-12-6-4-2/h11,13H,3-10,12,14H2,1-2H3,(H,16,17)/b13-11+
INCHIAUX=IRKQPJWARJIXFG-ACCUITESSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211563
SCANS=80
67.055725	137.328384
69.069763	820.787964
71.085724	1004.35376
72.080994	290.11676
77.039284	410.868622
81.068695	324.357605
83.049568	135.430634
83.084801	321.365143
85.086136	41.883251
86.060188	1507.474121
88.112007	1376.265869
91.053543	422.780884
93.069702	756.693176
97.065208	944.846313
100.076103	471.510742
105.07048	159.021805
107.085136	508.562164
109.101044	220.664139
111.080574	275.167847
111.116356	103.007309
114.09169	321.583801
130.12117	86.503654
135.116882	242.686066
142.122421	362.496338
156.138046	1185.47876
170.154297	699.30658
184.170532	196.262787
198.183167	106.642326
199.22641	95.255478
240.232529	110.744522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211564
PEPMASS=350.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentan-1-amine_(9E,12E)-octadeca-9,12-dienoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCCC
INCHI=InChI=1S/C23H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13H,3-8,11,14-22H2,1-2H3,(H,24,25)/b10-9+,13-12+
INCHIAUX=MXRZJYMPTOMQEY-OKLKQMLOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211564
SCANS=81
67.054588	320.07962
69.070099	1313.991577
71.085335	1799.601807
72.043541	130.383911
72.080292	124.399834
77.038902	157.296722
79.054573	625.243896
81.070045	2496.015869
83.085266	1613.3302
86.059692	1095.1073
86.096329	255.585083
88.11187	3820.388916
91.054634	609.988281
93.070564	276.940491
95.085762	2561.124023
97.064484	402.373016
97.101135	567.268005
100.075279	322.529755
105.070984	413.750214
107.085747	287.426666
107.091927	109.459343
109.100548	1182.90564
111.081978	496.17099
114.090965	659.128235
119.084259	389.381531
121.101021	368.645569
123.115784	406.841583
130.123169	332.084656
133.101761	243.785416
135.11705	193.346191
137.094376	175.340317
142.123032	785.447632
144.140305	116.626991
147.116257	206.858337
151.113846	110.978203
156.138992	1596.864258
158.154694	72.021797
170.15361	1172.662231
182.187576	101.51886
184.168884	717.641846
196.167374	206.51886
198.186691	222.178543
212.198563	155.492874
308.33136	289.296722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211565
PEPMASS=350.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentan-1-amine_(9E,12E)-octadeca-9,12-dienoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCCCC
INCHI=InChI=1S/C23H43NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(25)24-22-20-6-4-2/h9-10,12-13H,3-8,11,14-22H2,1-2H3,(H,24,25)/b10-9+,13-12+
INCHIAUX=MXRZJYMPTOMQEY-OKLKQMLOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211565
SCANS=82
81.07016	290.288574
83.085342	307.170685
88.110695	115.953873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211568
PEPMASS=279.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(6Z,9Z,12Z)-octadeca-6,9,12-trienoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC\C=C/C/C=C\C\C=C/CCCCC(O)=O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211568
SCANS=85
105.06974	10585.910156
107.08519	26116.400391
107.091286	1507.895386
107.098221	533.916931
109.064804	1454.490845
109.10096	21583.847656
111.080124	2872.977783
111.116226	812.310303
112.075439	2979.724609
114.054558	1295.806519
117.07048	1128.082764
119.085411	12422.986328
121.064972	857.082153
121.101105	20404.453125
123.080582	2606.271484
123.116791	4433.583984
124.084053	577.528259
125.095741	4382.187012
125.102226	672.454346
130.049698	897.097107
131.08522	6089.786133
133.1008	16242.455078
133.109985	508.573303
135.080383	908.549866
135.116791	23256.667969
135.127167	519.669678
137.096039	2437.534668
137.131912	1509.675171
138.090591	2039.249634
138.097198	552.049866
142.049423	462.675507
143.085358	3255.5979
145.1008	10388.708984
147.079651	1130.488525
147.116653	21781.396484
149.095718	6248.917969
149.132187	16718.767578
149.13942	482.034363
151.110825	2814.154297
152.107758	1330.938232
155.083206	795.956055
156.065079	1109.241455
157.068787	525.203491
157.100937	3615.973877
157.11026	529.571716
158.080841	25244.337891
158.091919	1025.105591
159.116226	11724.745117
161.095627	687.686035
161.132584	18519.632812
163.111481	4666.980957
163.147461	7706.791504
166.085129	791.613037
166.120926	718.791992
169.100464	1351.326538
171.116989	2088.007812
172.097549	3005.356445
173.095764	1453.136353
173.132706	6648.73291
175.111725	4543.980957
175.148056	10589.599609
177.127548	12107.074219
177.164932	2772.584473
178.166031	681.146851
183.116562	993.666138
184.097412	2750.328125
185.132584	5847.292969
186.11203	1102.359863
187.110703	1798.618408
187.148239	7152.109375
189.127289	4161.244141
189.163345	5684.782715
191.143341	2409.822998
191.179337	607.09314
197.133057	1590.229614
198.1129	2772.806152
199.148483	5378.538086
200.127625	1315.307983
201.127243	1007.896362
201.163956	9879.338867
203.142929	5800.692383
203.179962	4988.615723
205.158234	1453.900269
210.112488	2237.448486
211.148117	8769.147461
212.127777	918.638123
213.163666	4262.06543
214.145264	453.276031
215.143173	644.685608
215.179504	19271.519531
216.179489	672.544312
217.158386	2932.558838
217.196518	2891.919922
219.175964	607.78363
224.128357	4356.266602
225.164032	5006.290527
227.179718	5134.976562
229.158752	7349.397949
229.194839	5809.922363
231.174622	1996.956055
238.143829	2028.345337
239.146729	599.982788
239.178406	1496.630859
240.1586	439.48465
241.195755	3033.830566
242.198242	613.94928
243.174423	4284.742188
243.210739	4962.078125
245.189575	2276.199951
250.144028	1022.421143
252.160095	5437.220703
253.194534	1177.61084
257.189911	2365.491699
257.225159	439.891754
264.159576	2094.581299
265.194519	759.350403
266.174744	2339.436768
266.179688	453.78479
267.179047	445.501404
268.190247	549.029236
278.176514	5403.3125
280.191711	2608.444092
283.207489	706.813721
292.191284	2788.606689
294.205841	987.733032
295.242371	1095.321655
297.219299	2043.569702
297.256561	981.294739
298.223541	793.69342
304.190369	6622.643066
306.207306	4702.535645
308.221069	543.357117
318.206604	3315.173584
320.222107	2346.990234
321.257507	16747.830078
332.221558	4606.322754
339.268341	51826.53125
339.289642	464.054596
340.283936	602.239746
344.22403	458.431366
357.279602	1036.397339
372.253418	601.270691
396.289215	3249.662598
414.256287	692.38147
414.301483	647969.4375
414.324951	10524.785156
414.906006	436.091248
432.311523	75304.90625
432.333862	2213.356934
450.322113	18724.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211569
PEPMASS=257.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211569
SCANS=86
103.347122	854.631836
109.307106	825.496521
111.31739	456.651764
123.284554	705.070618
125.296585	88.154434
267.251282	221.02475
324.305023	22176.490234
324.324982	234.281433
325.32959	101.874756
326.216309	17.679241
368.366455	52.851353
369.005341	45.551182
369.233673	130.183975
369.250397	42.720776
369.302612	105.764427
369.334625	23.792948
369.342407	168.295258
369.367859	107405.570312
369.391083	2031.437622
369.721771	23.768244
369.740356	27.768267
369.794739	19.656923
369.925934	37.091228
369.937775	123.932457
370.149963	36.610302
370.294403	21.934589
370.308044	147.651489
370.343842	111.145882
370.429291	22.571083
370.540802	68.194771
370.551392	23.487499
370.585419	18.429325
370.623779	27.53801
370.671478	24.233217
370.746399	23.360624
370.778198	18.455338
370.903595	39.50378
370.979309	18.275478
371.099976	15.635874
371.182281	19.305014
371.421661	38.157627
371.526459	24.22031
371.565948	48.21579
371.725555	16.666418
371.939484	11.169554
372.041351	21.86384
373.622253	24.514385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211570
PEPMASS=257.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211570
SCANS=87
103.515907	1096.392578
109.452736	1248.790527
111.455292	880.120239
113.456718	154.888107
123.385666	904.990906
127.395874	98.659172
137.334839	406.550018
142.305237	114.920471
151.294418	104.798058
153.309006	54.38073
155.317825	69.359573
268.258392	59.012928
323.973083	30.312765
324.30304	28291.146484
324.325806	360.891113
324.594513	40.044727
325.325073	86.607117
326.069702	10.818892
368.111938	42.298492
368.767456	19.886881
369.049835	21.489643
369.285278	54.422688
369.332886	148.250259
369.342834	162.28299
369.366425	136445.5625
369.388947	3427.541748
369.483612	25.69216
369.531433	10.407929
369.761475	29.52948
369.851135	10.956444
369.936462	270.925354
370.30191	32.526585
370.501709	101.139015
370.544922	126.553841
370.598633	14.308435
370.728699	33.293121
370.768402	60.53838
370.884949	34.820801
370.925201	64.782288
370.951019	10.877242
371.031219	45.177006
371.754425	54.112686
371.830444	52.756531
371.896606	12.457389
372.239502	25.198042
372.327362	14.923211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211571
PEPMASS=369.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetracosanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211571
SCANS=88
308.277466	979.924866
620.457947	80.920189
621.452454	204.677292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211572
PEPMASS=173.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=decanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(O)=O
INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211572
SCANS=89
598.370117	574.422729
616.375977	477.647156
634.390076	661.585876
652.402954	3012.695557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211573
PEPMASS=257.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211573
SCANS=90
137.247696	94.300079
155.223984	692.974426
212.211945	11451.908203
213.247894	11.716134
213.264053	29.71484
257.243866	4709.43457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211574
PEPMASS=369.366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetracosanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211574
SCANS=91
102.437485	37.0
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255.210968	276.0
263.084076	37.0
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286.485138	37.0
289.213501	37.0
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305.120514	37.0
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323.592804	347.0
324.237335	168.0
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353.333344	45.0
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366.204224	37.0
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369.445862	104.0
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369.678375	104.0
370.406616	45.0
370.430817	89.0
370.494324	89.0
370.575958	116.0
370.612244	119.0
370.636444	37.0
370.863281	179.0
370.896545	138.0
370.97522	183.0
371.005463	56.0
371.153748	119.0
371.27179	116.0
371.417084	93.0
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371.983398	108.0
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372.450134	112.0
373.099182	149.0
373.575684	37.0
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375.838013	37.0
376.532654	112.0
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384.265442	37.0
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402.874756	37.0
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429.598236	37.0
487.565308	37.0
545.055847	186.0
561.34021	37.0
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602.028381	37.0
614.518738	37.0
639.165527	37.0
687.970947	321.0
688.003845	123.0
829.200989	41.0
848.284973	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211575
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211575
SCANS=92
103.053635	265.479614
105.071426	217.744003
106.042191	102.573616
106.910507	72.331688
115.055389	171.529388
116.060852	120.491539
117.033615	8489.758789
117.040237	41.521309
117.046623	148.92276
119.049774	797.910522
122.036667	108.656654
123.04277	242.032349
129.070648	104.997177
131.049194	110.99749
133.065109	223.699097
134.035828	690.198242
136.051971	3755.163086
136.068436	58.24321
137.059723	4748.224121
137.07431	175.672333
143.049728	459.659973
144.948212	12.603692
145.018097	119.897377
145.028687	40523.003906
145.041977	427.075592
145.05014	136.930222
145.064987	142.728561
145.662964	28.612717
145.856918	33.019642
145.931396	34.284836
146.051895	65.303207
146.062042	19.629366
147.044434	340.617493
149.06041	5337.268066
149.071625	18.495899
149.07605	106.29628
151.039322	3089.130371
151.075546	7340.594238
154.261612	24.959133
157.065369	469.119415
159.041977	115.196129
160.052216	324.341827
161.060059	9351.470703
161.077927	199.357819
162.030411	459.40625
162.908386	25.361023
165.070389	470.674713
167.050781	84.45034
168.055618	50.915634
171.047165	159.372253
175.037598	41.521252
175.075592	5841.64502
175.086258	57.380722
176.930481	25.547935
176.998642	56.847351
177.054642	56437.839844
177.068604	304.723053
177.071854	29.672655
177.080063	16.247623
177.091202	307.180542
177.208221	54.268269
177.779373	19.317261
177.8974	27.614361
177.968796	26.894457
178.025375	19.541349
178.048889	81.825348
178.516281	11.645029
178.70018	30.578123
179.070572	871.900208
185.062088	567.599365
186.030426	47.197674
191.071426	128.488861
193.048615	314.790771
193.06395	304.123138
193.069351	14.30163
199.083221	97.371574
201.053696	123.677605
203.029861	77.773346
203.070648	1099.360474
210.06813	335.90094
212.047607	103.588181
213.05368	734.766174
214.064987	68.473289
217.084518	713.192139
219.06572	5459.943848
219.077042	188.641647
220.075577	58.805401
221.058289	881.006165
225.09111	1498.494385
226.089188	43.459293
227.071075	677.463623
233.083466	197.208267
238.064392	186.915421
245.080368	6895.102539
246.902756	24.628366
251.069138	59.460838
253.086136	4060.02124
253.113861	22.269442
254.09816	207.713669
254.247589	21.983816
259.096802	2518.603271
260.096466	94.948372
267.100403	122.266724
270.086029	98.791267
283.096069	252.180908
284.100098	17.624453
285.091675	71.670769
285.112091	33407.734375
285.132446	134.817734
285.94458	54.679119
286.062866	79.005135
286.667419	45.559082
287.113922	182.978516
299.127533	1915.607422
310.233765	139.319504
311.087067	89.620941
319.097107	271.415558
320.095062	16.806675
327.121979	37.639072
351.120056	218.138077
368.316437	104.305168
369.133575	17897.027344
369.15741	264.496857
370.107056	21.343969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211576
PEPMASS=146.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211576
SCANS=93
101.038895	16482.726562
101.047455	685.995117
102.033714	7435.986816
104.009819	194.393082
105.04435	501.22641
116.051308	416.102509
117.057686	10868.347656
118.064873	18379.193359
118.074623	1211.1875
119.048553	1562.793945
127.041428	580.917908
128.049438	20598.261719
128.059494	413.214355
129.044876	6760.208008
130.039062	2592.948242
145.051865	647.818665
146.049713	529.576355
146.059875	112907.070312
146.07077	1668.272583
146.077682	384.7435
146.165237	84.193565
146.835358	168.720367
146.970367	96.116524
147.056381	268.098236
147.410538	63.872097
147.443466	39.327816
317.234406	29.683764
1130.300903	36.951218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211577
PEPMASS=146.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211577
SCANS=94
101.038498	24351.822266
102.033585	7069.277832
102.044159	879.568115
105.045105	816.944092
116.047585	716.171814
117.057297	17356.785156
117.063965	953.463257
117.835289	174.006302
118.065002	23933.164062
118.0718	971.721924
119.048149	1578.943604
127.040779	2459.135254
128.049316	34840.167969
128.059967	537.662781
128.074554	308.891968
129.044266	9554.866211
146.059799	138322.9375
146.067581	2168.446777
146.075272	1801.083984
154.041153	537.082153
225.718079	44.757763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211578
PEPMASS=566.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_Luctulose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Nc2ccccc2C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@](O)(CO)[C@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)c1C
INCHI=InChI=1S/C27H35NO12/c1-13-6-5-9-16(14(13)2)28-17-8-4-3-7-15(17)25(35)38-23-21(33)20(32)18(10-29)37-26(23)39-22-19(11-30)40-27(36,12-31)24(22)34/h3-9,18-24,26,28-34,36H,10-12H2,1-2H3/t18-,19-,20+,21+,22-,23-,24+,26+,27-/m1/s1
INCHIAUX=AEFVZLKGOPFVKK-HPFWDUFFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211578
SCANS=95
101.023361	956.062012
103.039841	253.589066
103.054459	58.073154
105.069633	669.956848
107.049019	166.523819
107.085617	1040.510498
109.064835	1816.417358
109.100716	180.968979
111.043526	68.266685
113.059807	144.209076
117.070465	224.106903
119.047752	97.298363
119.08519	2009.799438
121.064949	4927.95166
121.101227	251.939285
123.042816	98.478493
123.080589	1948.459595
125.056946	142.534027
125.09729	109.069267
129.070053	352.310059
131.085632	981.325806
133.064438	387.747742
133.100204	406.225159
135.081055	1080.993286
135.118301	147.468765
137.060928	294.192383
137.096054	412.400299
139.075592	107.782448
141.069626	148.719345
143.085205	922.142151
144.094513	55.762142
145.065582	226.572617
145.101028	833.183411
145.107498	72.761482
147.080734	660.048279
147.116409	775.382385
149.095871	324.152679
149.133331	85.760376
151.07428	87.111847
153.089432	130.209595
155.085754	321.161224
157.100662	855.130005
159.079971	409.558289
159.08931	70.781792
159.117157	898.56665
161.095413	560.014465
161.132584	161.384842
163.111877	918.331543
163.121872	168.088074
165.071823	54.107353
165.130386	56.790886
166.076447	63.512863
167.085037	273.169342
169.101089	655.9328
171.082672	154.336868
171.117081	550.738586
171.137863	60.89492
173.09581	727.836792
173.132889	277.037598
175.111969	540.651001
177.091888	61.044926
179.108246	47.843311
181.102036	411.373169
183.117172	656.256042
185.096634	435.654846
185.133118	415.779327
187.111954	672.851562
187.148682	215.326614
189.128006	338.025208
192.092072	50.574638
193.104248	116.662025
193.122726	76.538322
195.121933	84.699905
197.094254	114.015892
197.131714	308.09726
199.112396	320.654724
199.148636	289.172211
201.128311	352.899933
201.136719	48.4995
203.106613	106.64418
204.110199	49.15519
205.124817	156.142258
207.115372	148.486816
209.132141	361.200134
211.104034	69.686897
211.111404	183.309753
213.128357	403.832031
214.169144	64.794342
215.143341	296.79953
217.121506	112.07048
217.129181	72.419456
217.157516	98.305519
218.125824	91.22319
221.13179	174.364456
223.110962	49.151577
223.148819	334.100189
225.126801	477.453796
227.139938	351.280304
227.14418	95.831245
228.151932	90.420265
229.123795	78.949219
229.158447	119.110153
231.1362	106.20932
233.130753	46.809872
235.112503	136.537704
237.167038	115.827179
239.110123	56.68343
239.143021	905.61554
239.181137	183.501266
241.150864	70.133011
241.159225	1905.214966
243.138062	136.101212
249.13031	105.750519
249.1651	194.465881
251.143845	259.001953
253.15834	140.449692
263.142548	119.049843
263.180389	213.703461
265.159698	407.38028
267.174255	1497.690918
269.15506	150.162277
269.190643	553.516357
269.207123	91.926689
273.14566	132.763351
273.161163	130.605667
279.148438	133.229721
281.153778	206.286423
281.189819	624.12207
281.198822	74.497986
285.184784	336.709534
285.193237	93.646561
287.201294	256.097198
291.174622	1319.891357
297.185822	173.326096
299.165131	120.175865
299.201569	451.186981
309.185425	5551.218262
311.161713	66.2314
311.203888	54.387062
327.195923	6462.378906
327.207855	367.489532
345.20639	1736.411987
351.195282	63.403996
369.207397	1564.628052
369.235931	83.120949
387.216675	1382.916992
405.227295	22618.445312
405.252716	157.433136
407.231628	205.72905
407.245209	151.520905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211579
PEPMASS=427.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211579
SCANS=96
180.080597	1038.709229
208.074844	163.639664
224.107941	4715.168945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211580
PEPMASS=405.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211580
SCANS=97
103.053223	297.444824
126.09137	332.79718
179.075516	626.103394
180.080353	5475.772949
180.090912	580.212219
183.067307	237.815918
194.096008	587.949463
208.074738	3763.619385
209.083298	14166.764648
222.088928	602.502747
224.087234	74.235733
224.106873	46895.304688
224.937256	38.785923
225.145309	121.368599
225.208221	32.764267
242.117096	677.730713
626.191956	14.197834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211581
PEPMASS=548.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_quercetine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Nc2ccccc2C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)c1C
INCHI=InChI=1S/C30H23NO8/c1-15-6-5-9-20(16(15)2)31-21-8-4-3-7-19(21)30(37)39-29-27(36)26-24(35)13-18(32)14-25(26)38-28(29)17-10-11-22(33)23(34)12-17/h3-14,31-35H,1-2H3
INCHIAUX=ZQVIEMHRVXNQEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211581
SCANS=98
139.288727	20.341497
146.059998	13384.476562
146.502335	21.114065
172.038086	76.560249
180.082016	311.816223
181.087799	265.646545
208.073929	459.842499
209.08287	13789.349609
209.100525	309.87674
209.819092	16.933336
210.101837	120.793663
222.092117	195.48204
223.097107	63.075932
223.796661	63.083153
223.871201	75.42495
223.889587	68.050026
223.923569	76.225822
223.944778	80.636864
223.955795	53.026527
223.977798	74.286079
224.00621	50.963326
224.018875	22.021461
224.033859	38.476982
224.067123	197.761215
224.074326	135.214615
224.088943	152.241898
224.096344	87.320892
224.107285	339624.625
224.125244	9751.584961
224.136337	21.65484
224.237549	34.911572
224.248077	46.605305
224.298004	60.349937
224.316208	57.753357
224.530396	10.213481
224.541779	355.550446
224.550735	581.283752
224.699799	20.157738
224.8647	38.872215
224.89325	91.304878
224.935181	58.410069
225.008484	44.285637
225.015396	22.436234
225.043152	47.255745
225.076645	105.155556
225.145172	41.708149
225.155563	49.246723
225.216156	66.095726
225.231903	41.880207
225.262756	39.642757
225.27327	49.063068
225.292191	29.676071
225.305328	35.521744
225.317017	24.054285
225.326675	69.77774
225.336761	43.134815
225.359207	33.555794
225.393616	18.546452
225.404907	41.410179
225.425583	55.884251
225.435135	38.881783
225.470154	81.085876
225.486786	63.576168
225.501984	25.242756
225.510483	22.975246
225.547562	33.814636
225.560486	38.811932
225.571625	35.142597
225.619797	64.431046
225.659103	18.919056
225.700485	37.599026
225.725357	85.812325
225.747543	79.011665
225.856781	40.185436
225.867889	22.484467
225.90094	40.520695
225.926834	46.996113
225.941086	37.469685
225.961197	35.33316
226.001404	27.454294
226.091064	19.019144
226.165955	26.703444
226.186737	22.72718
226.276443	69.495346
226.288345	33.079296
226.354401	13.745467
226.481079	12.489963
226.704895	44.292522
227.161469	29.042137
227.684921	29.060753
227.839523	23.624704
369.160248	344.585114
369.163208	462.866425
370.164276	226.161972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211582
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211582
SCANS=99
101.038277	31227.638672
101.046059	1755.509155
101.055801	157.001755
102.033714	11275.272461
102.038513	1351.252686
102.111061	189.63118
102.182594	61.999485
104.008972	668.731934
116.050568	740.444946
117.057007	23750.748047
117.068962	441.677185
118.064804	30031.558594
118.078354	1088.75647
119.0494	2932.53833
119.071106	706.824463
120.043541	1302.593994
122.018646	531.226562
127.041832	2955.314209
128.049347	37967.734375
128.058365	1424.118042
129.04425	12502.412109
130.045517	688.538086
145.051697	654.221497
146.059769	192303.828125
146.067291	1211.009399
146.072174	4085.188721
146.084091	319.778656
147.054016	418.485992
147.290283	131.802063
147.397842	73.081612
147.463821	178.7789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211583
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211583
SCANS=100
101.038475	136.388947
103.05275	401.620422
105.070526	289.84967
106.040588	221.907043
108.056618	55.738213
115.054291	319.467224
117.033607	9898.580078
117.047127	56.027195
119.049065	1077.677612
122.036148	240.331604
124.052803	71.204185
129.071991	116.569191
130.039749	48.619366
131.050262	261.897339
132.053162	35.848263
133.064514	240.363556
134.035995	690.623962
136.052063	4897.046387
136.064514	109.605209
137.048874	65.094925
139.054916	34.814255
139.841812	43.337757
143.049301	369.390686
145.018311	111.597237
145.02858	45564.820312
145.042175	704.916382
145.066559	68.382111
146.069107	42.509315
147.044281	397.606018
149.059753	4744.888672
149.076859	112.071892
150.069031	51.592766
151.03894	3972.708984
151.055542	71.371452
151.075394	7023.896973
151.085114	201.355484
157.065598	147.305191
159.043488	77.913147
160.051743	195.020798
161.060028	10333.532227
161.074005	138.029297
162.031738	328.718567
165.069809	377.65155
167.043152	72.200302
167.050247	325.778748
167.085587	100.768097
175.07518	6428.088867
175.084396	54.123745
176.046829	234.823105
176.842651	63.813972
177.042831	70.258316
177.054535	60955.15625
177.065475	229.552673
177.071243	635.049866
177.090164	147.743195
177.222672	31.806479
177.739822	32.38308
178.095901	107.751686
179.070221	607.463989
179.181747	33.939468
185.058884	415.864197
187.037506	66.432678
190.061981	38.004108
191.068954	129.026855
191.07666	42.372543
193.048676	172.310379
193.063644	366.686829
193.072662	97.630417
195.044891	144.420944
197.09613	68.79229
199.074753	63.491776
203.070358	1457.092407
204.042175	155.993607
207.074432	56.783188
209.058868	49.529942
210.067642	183.765076
212.046768	194.360611
213.053864	887.312927
213.058746	70.493385
217.085083	678.021729
219.065414	5586.983887
220.058777	33.211121
221.059357	944.74707
221.080383	73.964066
225.090454	1867.368164
225.121429	50.234596
227.069565	456.618622
229.048798	78.503761
233.080841	221.194595
235.074051	46.715763
238.060333	213.443069
238.066254	103.068703
242.093826	80.231117
245.080566	7065.870117
245.120026	33.782742
246.091385	60.651306
246.104599	42.635052
253.08519	4428.13623
253.099762	96.038536
254.085129	111.014038
255.065826	88.486015
259.076538	40.937969
259.096222	1890.313599
267.103516	195.948532
270.085632	166.830124
270.093445	56.163071
283.096527	353.595245
285.094147	115.62722
285.11203	35786.589844
285.131317	321.561096
287.06958	69.59127
287.127533	163.597092
291.0979	59.994816
299.128387	1538.363525
300.135864	43.573669
310.233734	51.276176
310.239349	135.531342
311.091766	95.505219
319.091644	133.001129
320.098938	35.04446
323.128693	157.63678
325.106964	42.907909
325.144684	52.210426
327.121735	158.722107
328.129913	53.134602
351.120178	242.195068
351.129059	106.085114
352.12558	71.04287
368.31134	80.077415
369.133331	17357.240234
369.155182	144.991669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211584
PEPMASS=405.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211584
SCANS=101
107.086357	86.408127
109.099533	78.187675
111.035561	13.792023
111.080505	92.794769
115.074944	46.107258
121.102997	23.394758
125.101097	15.427353
127.110886	24.445644
135.11702	76.131531
139.112289	49.131226
139.148727	25.738913
149.131699	22.276033
151.014374	27.292215
151.037537	23.079336
153.126816	65.332741
157.124542	23.734655
163.150024	85.784019
167.143463	51.179028
171.135834	15.048461
189.129913	25.481365
212.208496	12.474502
219.209717	112.906502
219.215439	57.93108
237.221359	138.372269
317.245636	19.149303
369.282074	22.958771
403.296783	22.144072
404.256378	29.419075
404.280365	16.424023
405.261963	599.300171
405.268494	23.72987
405.292786	16.587812
405.300171	95.264648
405.331177	16.182209
406.200775	25.642252
407.240723	19.297314
407.311859	93.702858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211585
PEPMASS=159.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CN=C(N)S1)OC
INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211585
SCANS=102
100.009109	21854.564453
100.01709	413.517426
100.039337	3733.831055
100.786171	46.369915
101.006294	65.623878
101.010353	436.896271
101.029671	397.634399
101.036995	24.430042
109.970009	36.520306
113.016304	220.28154
115.031136	561.117493
115.03257	1494.0177
115.048531	308.782776
116.004478	84.032974
116.975502	175.606598
117.000534	486.467987
126.996017	9093.055664
127.002823	128.640396
128.000107	58.186253
128.008301	39.87088
129.012527	265.741425
130.020538	318.456177
131.026352	47.37154
132.01178	131.985657
139.952042	25.393335
139.959488	24.839249
141.011353	244.559082
142.063583	31.876019
143.998306	381.399567
145.007126	717.891724
158.976227	34.779881
158.992554	191.053131
159.003616	32.626793
159.022202	136226.25
159.031052	1763.049927
159.03804	649.603333
159.045593	1005.90271
159.051224	26.728495
159.389023	18.615126
159.396896	14.822176
159.628464	11.187201
159.662643	11.234071
159.771408	13.92524
159.835419	16.345755
159.846146	23.268465
159.874878	71.053291
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159.981201	16.269455
160.012482	10.719581
160.03299	392.777069
160.06102	23.059591
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160.211777	47.579327
160.383835	42.946766
160.647537	16.499319
160.757111	62.704288
160.781891	15.316471
399.365845	26.171238
623.145813	35.746571
924.805664	19.438484
928.972473	19.624258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211586
PEPMASS=228.943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211586
SCANS=103
105.044365	1390.445557
105.986816	327.536438
108.003853	459.519714
110.004486	144.269028
116.82296	28.866161
122.005196	2423.76709
123.013695	16899.699219
123.027298	1046.297974
123.698936	32.649979
124.010803	122.06028
131.988541	106.609779
132.998138	18582.964844
133.010971	1090.760254
133.331451	25.966421
134.48851	11.97186
134.99382	91.37738
149.017517	439.743225
150.024567	30013.339844
150.039612	99.93058
151.040237	22.481205
151.047958	14.61531
199.919296	64.935951
211.915787	19120.982422
211.930054	132.831421
211.934479	430.78775
211.939224	636.387817
228.930054	528.563354
228.942856	78962.195312
228.960297	675.783081
228.968231	339.894318
228.993149	74.065193
229.643539	20.33457
229.798157	49.2057
229.835037	34.90123
229.905716	17.170809
229.92691	2283.355957
229.975723	253.672409
230.025742	295.307404
230.042404	71.200951
230.180603	10.164372
230.334579	22.328867
230.366501	32.184906
230.470428	66.90625
230.480942	25.475496
230.554337	10.948366
231.082199	70.170662
231.926239	278.916687
506.344513	17.557117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211587
PEPMASS=187.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-bromophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=C(Br)C(N)=C1
INCHI=InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
INCHIAUX=JJNOHJJIVAVDLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211587
SCANS=104
107.035408	657.089539
108.044426	23468.279297
108.069031	292.890656
109.041321	149.241959
109.052246	61313.257812
109.063438	1783.695557
109.137314	18.19939
109.712013	68.966156
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110.032272	417.418274
110.043098	23.888067
116.934731	534.129028
117.057343	108.098183
142.949921	809.563721
186.962585	253.840591
187.97023	51205.171875
187.986862	209.337616
188.004028	352.15033
188.950485	33.816879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211588
PEPMASS=140.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(Methylthio) aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1SC
INCHI=InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=WBRPQQSADOCKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211588
SCANS=105
106.064789	856.295532
108.003304	1192.695679
108.016037	190.706482
110.004509	510.43338
124.021133	14858.756836
125.029137	63016.753906
125.037567	1428.825928
125.046661	1065.385132
126.024612	965.875244
140.043091	1074.342407
140.053375	18126.046875
140.059647	797.002502
140.06662	193.032288
303.521973	11.740178
480.763702	43.880199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211589
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tert-Butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)(C)C)C=C1
INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211589
SCANS=106
101.038918	40.447041
101.871819	38.984135
102.045624	545.450928
103.054382	10944.864258
103.061859	192.269958
104.049309	1063.410156
104.061897	111.09024
105.044724	1844.144287
105.057365	538.246826
105.069672	14377.217773
105.078491	239.378159
105.085983	34.400188
105.918587	22.106945
106.056732	39.252213
106.064911	106746.21875
106.074379	3337.497314
106.080986	336.542969
106.087265	440.447754
106.097351	93.547234
106.515388	176.381165
106.711922	154.607132
106.773056	24.277985
106.786942	30.064146
106.873817	39.754971
106.903549	45.653893
106.932961	22.460705
107.061012	26.276001
107.074379	66.082703
107.079201	33.955856
107.085838	333.043854
107.407639	183.550247
107.437401	131.578156
115.054459	12283.800781
115.064522	662.812561
115.071373	49.983051
116.062172	2624.938965
116.070801	28.87171
117.069633	12655.017578
117.075935	470.769745
117.080612	385.585052
118.064919	13131.719727
118.0756	355.498688
118.078568	608.179626
118.08506	599.276733
119.066498	193.172028
119.072968	20060.212891
119.079643	181.191818
119.09108	177.008347
120.062965	27.631266
120.081169	11268.091797
120.092125	716.16449
121.064178	28.846992
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128.061478	24.787233
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130.066193	256.005676
131.087158	790.940613
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134.847153	70.698074
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135.011963	113.456985
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135.10614	215.329834
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135.251572	100.024574
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135.38266	27.629553
135.783264	72.529358
136.105667	26.257179
136.365799	209.705536
149.878098	39.690929
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150.117065	49.705086
150.127579	121776.671875
150.136322	1563.995972
150.142807	1650.818237
150.149796	269.828339
150.156952	379.130798
150.269135	19.368034
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150.871353	30.505758
151.117569	23.373425
151.122833	182.195206
151.457458	79.263184
151.711884	34.76141
151.813309	27.609583
152.266479	384.865051
156.587555	30.188681
482.597504	60.037949
615.485046	19.31525
829.755676	30.931921
918.987793	37.1679
964.131897	48.065105
1016.077576	39.049759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211590
PEPMASS=448.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_Cyclopropylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=GDEGCDNKUPZFPG-GMDIHVIGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211590
SCANS=107
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121.101608	123.597839
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123.116905	114.542671
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133.098602	44.522675
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143.086823	28.747522
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157.101013	147.178894
159.117126	208.341324
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163.109604	58.270405
166.12323	83.220589
169.101334	147.535843
171.116745	148.557358
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183.121872	98.705574
185.131546	75.184761
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192.137527	19.4503
194.156525	130.895676
199.148895	180.833969
201.159683	200.830643
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206.152267	55.711716
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211.146042	71.251038
213.163681	221.858459
223.149017	72.349945
225.163635	84.430611
227.143768	336.927368
227.164581	77.7547
227.17894	252.639877
231.170853	31.355293
241.1586	32.068539
241.195847	129.105118
243.172714	68.367996
254.203705	52.178963
295.205261	24.950783
319.240356	112.448921
319.246063	107.866486
337.253754	1230.947998
338.250793	73.063568
352.262634	51.024277
376.299438	92.53669
392.297485	150.713181
393.299377	399.78717
394.310364	9081.370117
394.333862	43.05983
396.036377	14.938046
396.323303	72.14315
410.301758	61.929668
412.320496	4044.145752
412.342804	142.549026
413.124878	38.445671
430.331482	1484.638184
430.354675	41.942837
448.343903	2143.062012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211591
PEPMASS=577.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_4-Bromo-1,2-benzenediamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccc(Br)cc1N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H45BrN2O4/c1-16(4-9-27(37)33-24-8-5-18(31)14-23(24)32)20-6-7-21-28-22(15-26(36)30(20,21)3)29(2)11-10-19(34)12-17(29)13-25(28)35/h5,8,14,16-17,19-22,25-26,28,34-36H,4,6-7,9-13,15,32H2,1-3H3,(H,33,37)/t16-,17+,19-,20-,21+,22+,25-,26+,28+,29+,30-/m1/s1
INCHIAUX=AHLMTOIWGKPSOV-WDLXYWMCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211591
SCANS=108
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107.08593	2230.231934
119.086075	908.363953
121.101044	1093.728882
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134.105743	206.685455
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147.116516	1379.143555
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171.117722	502.157593
175.112106	874.80542
178.94252	61.070854
186.987473	3390.428223
188.974792	287.281403
188.984848	4187.861816
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197.132278	93.551437
199.145996	1234.041138
201.163239	537.209534
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215.145645	94.778358
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223.147812	869.047668
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241.156601	657.240723
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255.173035	457.757812
269.02829	438.490021
279.209381	107.024948
295.199646	146.914444
296.210907	255.366547
319.241821	2453.677979
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337.25296	9871.55957
355.264313	996.762146
429.151459	147.667801
507.220947	330.346252
523.231689	9794.418945
525.230103	19026.568359
541.242188	8342.163086
543.240356	14222.936523
559.25061	6070.99707
561.249573	10503.310547
577.263367	28469.824219
577.293945	390.445709
578.322571	34.737335
579.26239	51939.222656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211592
PEPMASS=268.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oleylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC\C=C/CCCCCCCCN
INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-
INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211592
SCANS=109
109.100372	95.611572
268.300354	10466.637695
271.543335	32.388889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211593
PEPMASS=512.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-ethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WUNPQZDEYCKYMR-MKQCWCPBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211593
SCANS=110
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458.342163	18249.763672
458.366821	676.823547
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460.321198	15049.318359
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473.340393	77.0
476.350128	5413.134277
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478.31546	628.522644
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496.342346	2648.153809
496.980316	99.0
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512.374268	3325.699951
513.287964	488.0
514.351257	6863.352539
515.34314	306.0
520.307434	71.0
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654.391174	71.0
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857.094971	347.0
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891.167664	71.0
906.15863	71.0
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994.347168	71.0
995.199158	71.0
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1114.914062	84.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211594
PEPMASS=262.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C
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INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211594
SCANS=111
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211595
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211595
SCANS=112
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163.047821	118003.445312
163.060074	2266.486572
163.068222	129.521912
164.841248	188.566208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211596
PEPMASS=448.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_3-amino-1-propanol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H47NO5/c1-16(5-8-24(33)28-11-4-12-29)19-6-7-20-25-21(15-23(32)27(19,20)3)26(2)10-9-18(30)13-17(26)14-22(25)31/h16-23,25,29-32H,4-15H2,1-3H3,(H,28,33)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
INCHIAUX=PPKAMEPSZYNWAZ-OCCHXLOTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211596
SCANS=113
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316.225891	55.334438
319.243195	337.915192
319.251526	49.903156
330.241669	56.110554
337.237976	48.687977
337.253143	1606.688721
337.268219	49.689949
344.259247	58.420002
355.263885	123.42424
356.262115	48.894604
420.325531	1019.30365
420.342407	66.914253
438.300659	49.022808
438.336487	25961.96875
438.360413	211.452408
439.371307	59.950848
456.347198	18583.726562
456.368347	156.701309
456.375214	66.597031
456.423706	47.962643
474.357727	22277.484375
474.381378	168.429321
474.387329	66.186974
475.387634	57.388821
475.395508	45.11311
490.313446	637.29248
491.315948	809.10614
492.32901	95.080864
492.341095	50.659286
492.368378	36388.195312
492.396118	172.461288
493.347504	50.284389
493.391876	60.968075
493.39563	57.927357
493.408936	60.649021
494.412262	48.284729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211597
PEPMASS=502.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-amino-2-methyl-1-propanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=GLNZYBSKUDAATH-XBOGZSQZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211597
SCANS=114
100.075653	3447.674072
105.070084	414.763885
107.049141	9067.217773
107.06147	277.405579
107.085526	809.255737
109.100304	589.702271
111.080399	99.926529
114.091881	376.154755
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121.102058	200.150864
122.060104	1038.75061
123.082077	265.248077
123.117302	147.025421
124.075691	2887.925293
125.095428	222.78476
131.085358	476.792938
133.099609	352.689331
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140.106705	424.9841
142.120621	80.534683
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149.13118	308.978271
151.110779	63.489326
152.104782	78.967293
154.124359	124.840355
155.084366	181.333023
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187.110199	110.204628
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192.136948	85.720177
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199.148026	712.775574
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203.141022	84.377579
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335.236511	191.013565
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350.209045	222.034088
352.220032	76.750534
352.262085	430.047668
354.280914	1580.899658
366.281647	469.348206
372.291229	637.486389
390.303192	216.773468
408.30722	133.920166
442.311707	146.111526
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461.303192	22.504375
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462.173431	33.691471
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478.331512	15622.079102
480.916809	17.151182
496.303192	56.32756
496.342163	10301.213867
496.38324	55.158173
497.265869	22.563646
514.352722	12833.978516
514.826294	16.827099
515.44104	14.177912
516.143921	30.282892
516.362488	354.199677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211598
PEPMASS=480.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(34)29-26(2,3)15-30)19-7-8-20-25-21(14-23(33)28(19,20)5)27(4)11-10-18(31)12-17(27)13-22(25)32/h16-23,25,30-33H,6-15H2,1-5H3,(H,29,34)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,27+,28-/m1/s1
INCHIAUX=GLNZYBSKUDAATH-XBOGZSQZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211598
SCANS=115
107.084404	2350.62793
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124.110489	643.047058
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199.149628	1925.473511
213.164917	747.827332
222.184006	76.570648
227.140686	1242.151978
228.183121	1313.671265
241.203049	470.384521
338.258575	1035.687134
422.341064	21869.945312
422.400208	730.609009
424.361481	1168.410522
440.353485	25735.675781
458.364502	21613.164062
462.181671	452.835205
476.374237	71319.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211599
PEPMASS=496.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-aminomethylphenol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H47NO5/c1-18(8-11-28(37)32-17-19-6-4-5-7-25(19)34)22-9-10-23-29-24(16-27(36)31(22,23)3)30(2)13-12-21(33)14-20(30)15-26(29)35/h4-7,18,20-24,26-27,29,33-36H,8-17H2,1-3H3,(H,32,37)/t18-,20+,21-,22-,23+,24+,26-,27+,29+,30+,31-/m1/s1
INCHIAUX=MLRPKLMKFMLWSO-QCWWWFLGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211599
SCANS=116
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350.248535	486.474182
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402.28067	174.633118
426.315918	781.108521
443.968994	41.943016
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462.337097	24533.060547
480.347687	7395.285645
498.357697	7616.734863
499.391754	62.286957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211600
PEPMASS=562.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_cis-1-amino-2-indanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=MOHKNTDAIJMQOQ-ZXPIVWBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211600
SCANS=117
107.085602	112.237381
121.102005	161.824677
124.110489	56.244427
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244.154541	55.691181
263.15213	249.319931
337.255188	74.267372
422.333893	162.604736
614.427307	104.014374
632.441895	429.624847
632.449219	269.939514
633.44873	232.38443
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650.414612	69.308647
650.45282	89069.570312
650.479431	890.847473
650.601868	56.057487
650.697876	114.380035
650.91864	27.498161
651.082581	58.967121
651.213013	33.187981
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651.395203	82.063477
651.603088	87.361015
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653.430847	2100.668945
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653.509521	41.924168
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653.828796	21.524008
653.999695	50.67815
654.321106	27.559429
654.405273	22.752449
655.112732	54.220257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211601
PEPMASS=540.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_cis-1-amino-2-indanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C33H49NO5/c1-18(8-11-29(39)34-31-22-7-5-4-6-19(22)14-27(31)37)23-9-10-24-30-25(17-28(38)33(23,24)3)32(2)13-12-21(35)15-20(32)16-26(30)36/h4-7,18,20-21,23-28,30-31,35-38H,8-17H2,1-3H3,(H,34,39)/t18-,20+,21-,23-,24+,25+,26-,27+,28+,30+,31-,32+,33-/m1/s1
INCHIAUX=MOHKNTDAIJMQOQ-ZXPIVWBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211601
SCANS=118
114.128914	943.444397
116.143578	7173.886719
133.101852	138.911499
161.134262	909.37616
170.153275	244.535172
187.147644	461.103333
198.185547	3196.712158
212.203094	107.623672
224.203079	231.060745
318.270233	83.069298
337.250275	472.04364
452.388611	32194.234375
452.409088	832.432617
470.400787	13894.594727
488.410126	7279.463379
506.421082	12322.896484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211602
PEPMASS=476.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-cyclopropylethanamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H49NO4/c1-17(4-9-26(34)30-13-11-18-5-6-18)21-7-8-22-27-23(16-25(33)29(21,22)3)28(2)12-10-20(31)14-19(28)15-24(27)32/h17-25,27,31-33H,4-16H2,1-3H3,(H,30,34)/t17-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
INCHIAUX=AZYNINLUZVMVMX-NFEPSQGPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211602
SCANS=119
104.669388	27.0
107.085388	105.0
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214.598221	66.0
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323.271606	27.0
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526.329346	7510.660156
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543.466248	81.0
544.294067	27.0
544.337524	4897.196777
544.382019	153.0
545.731384	36.0
545.962524	93.0
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547.199951	27.0
547.604187	79.0
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561.026794	27.0
562.348755	4279.603027
562.374023	469.017395
564.357178	1000.558838
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578.345215	130.0
580.362366	5169.80957
580.377991	878.889465
580.405518	327.0
582.352722	264.055084
582.40509	113.0
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604.901428	27.0
605.210449	27.0
614.643677	27.0
625.956116	27.0
677.770569	27.0
684.657288	27.0
700.678711	27.0
731.832092	27.0
751.83429	27.0
774.587036	27.0
815.825989	27.0
834.975708	16.0
867.804932	27.0
876.469116	27.0
997.638367	27.0
1002.843994	27.0
1011.2771	27.0
1023.27948	27.0
1028.491089	27.0
1036.100708	27.0
1065.035278	27.0
1119.071289	27.0
1119.638794	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211603
PEPMASS=498.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-cyclopropylethanamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H49NO4/c1-17(4-9-26(34)30-13-11-18-5-6-18)21-7-8-22-27-23(16-25(33)29(21,22)3)28(2)12-10-20(31)14-19(28)15-24(27)32/h17-25,27,31-33H,4-16H2,1-3H3,(H,30,34)/t17-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
INCHIAUX=AZYNINLUZVMVMX-NFEPSQGPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211603
SCANS=120
105.069862	785.843262
107.086021	891.162659
109.066025	29.992176
109.10125	590.741882
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119.085266	1059.750854
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123.080818	84.980019
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125.096344	323.779388
131.085678	313.094055
133.100861	848.193726
135.11647	262.611145
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143.085007	527.705627
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148.111542	500.777924
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149.135422	167.032303
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157.101257	739.909851
158.113342	89.364456
159.117249	2042.666138
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162.091507	870.401428
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171.116867	337.567505
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175.116028	53.811878
175.147812	156.890961
176.105133	84.462563
183.117355	530.726257
185.133362	592.400208
187.1483	668.217529
189.123352	42.667526
189.16391	99.406212
190.122452	350.422058
191.143387	100.704979
195.11676	297.877686
197.131668	112.02652
199.147141	1017.303589
201.164871	159.508133
203.141602	191.718948
209.132141	998.433044
211.148911	328.974396
213.163864	1151.920532
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217.160446	93.218246
218.154205	3091.044922
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227.157227	45.17696
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232.169128	276.726898
232.178238	36.610878
237.164795	186.153854
239.178696	89.55909
241.157516	97.615868
241.194336	322.392395
243.173752	228.84642
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263.180481	170.791504
270.191193	110.251038
272.200928	173.341492
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293.221283	97.264153
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295.203156	172.451187
295.24115	83.857056
309.2547	99.289619
310.21582	84.989082
312.230988	144.545639
319.242767	1587.332764
335.240662	70.531395
337.252899	8424.561523
339.053955	52.188663
355.261963	1176.514038
362.249023	314.444183
364.262604	66.450844
366.279663	56.869457
376.266327	89.835793
378.27829	143.102875
390.27829	47.105362
430.313599	169.747757
454.344757	280.312195
472.295349	67.565788
472.357208	35857.003906
473.293182	81.353798
473.71048	23.754602
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473.909302	31.73679
474.310394	15.514993
474.746735	34.714428
490.367798	15485.017578
491.406097	29.358212
508.379303	7306.642578
509.229858	10.966866
510.213654	23.189688
526.389465	7928.822266
527.842834	47.782173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211604
PEPMASS=458.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-cyclopropylethanamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H49NO4/c1-17(4-9-26(34)30-13-11-18-5-6-18)21-7-8-22-27-23(16-25(33)29(21,22)3)28(2)12-10-20(31)14-19(28)15-24(27)32/h17-25,27,31-33H,4-16H2,1-3H3,(H,30,34)/t17-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
INCHIAUX=AZYNINLUZVMVMX-NFEPSQGPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211604
SCANS=121
100.076187	239.880707
105.069595	1688.220825
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118.072296	124.492592
119.085068	1664.319214
121.100967	1294.01709
123.079987	458.004913
123.116608	590.516541
123.1315	82.446411
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128.133667	110.460373
128.143326	2902.336426
128.153046	404.60379
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130.159149	29624.759766
130.167099	158.597656
130.17337	331.678375
131.086395	906.257935
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135.115952	707.773743
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171.11731	1019.120178
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520.436218	32316.654297
520.465759	177.810928
522.431274	225.463287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211605
PEPMASS=476.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_cyclopentylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=CGFOQJQFMFJERO-OLVWRROUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211605
SCANS=122
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324.230591	17.551533
326.247742	76.31208
337.239532	185.575836
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355.260132	183.926804
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373.274963	104.030579
376.269073	77.598358
390.280182	55.828037
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486.37326	15258.089844
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522.393738	3060.072754
522.419678	49.204098
540.265015	58.622784
540.404724	3052.352783
540.422852	282.078308
542.437561	77.180016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211606
PEPMASS=159.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CN=C(N)S1)OC
INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211606
SCANS=123
100.002579	130.062881
100.009178	19023.060547
100.017067	466.635406
100.039314	3219.660645
100.752449	45.237602
101.007217	249.130371
101.011627	114.240189
101.044273	12.211958
106.991272	341.519958
109.970253	93.77256
113.01741	30.504461
115.032539	489.457123
115.039017	28.968084
115.051506	854.45813
116.008919	78.133453
117.000587	1459.168213
121.952187	35.276814
126.996063	9732.011719
129.012039	544.123352
130.064163	205.550354
132.011765	767.423584
132.080292	67.69487
143.998657	842.499084
144.080109	261.047241
144.096863	29.029499
145.089035	91.472649
158.094238	35.004593
158.814789	48.192974
158.868912	25.542515
158.953979	15.411248
158.992584	85.879181
159.013657	895.025024
159.022293	123049.304688
159.034332	2468.007324
159.043716	916.17572
159.142319	42.543976
159.190735	12.964048
159.478271	20.178213
159.627945	46.522938
159.781479	11.579392
159.796539	27.627138
159.823868	56.247612
159.831055	12.204167
159.874359	25.386265
159.909225	20.983404
159.929932	19.046364
159.956345	67.95713
160.019943	1973.399536
160.055969	33.14859
160.110718	316.582367
160.346344	161.909271
172.069031	27.767921
276.086761	30.93461
575.674011	38.255756
731.764465	32.701004
785.817627	16.34025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211607
PEPMASS=228.944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211607
SCANS=124
102.94133	60.0
102.952484	81.0
103.12307	80.0
103.784424	77.0
105.045311	2596.937744
105.468025	65.0
105.987808	912.0
106.981529	114.0
107.062767	97.0
107.901329	96.0
108.003403	228.0
110.004913	687.0
114.751144	118.0
121.000122	65.0
121.964325	129.0
122.006226	2429.20166
122.014565	1773.798218
122.026779	93.0
122.890572	59.0
123.013817	23346.908203
123.022934	171.0
123.02816	84.0
123.038612	118.0
123.291351	73.0
124.009148	123.0
124.471306	118.0
125.009361	170.0
127.448448	64.0
130.270691	110.0
131.988251	64.0
132.978897	114.0
132.998428	28533.716797
133.005997	1842.283936
133.011505	121.0
133.673477	143.0
134.127823	64.0
134.825394	224.0
134.99321	65.0
149.012726	139.0
149.018478	126.0
149.52507	102.0
149.671066	149.0
149.997894	141.0
150.024796	39048.117188
150.041107	262.467224
151.556152	143.0
151.774719	166.0
157.635025	129.0
165.62941	129.0
166.700394	93.0
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177.219376	116.0
184.903091	338.0
186.622009	129.0
200.428268	57.0
200.913284	67.0
201.931946	116.0
211.916336	28372.871094
211.933365	604.152527
212.349487	138.0
212.615051	65.0
213.249893	296.0
219.883118	100.0
225.623657	129.0
228.31871	91.0
228.913834	126.0
228.943146	133841.453125
228.960266	1113.0
228.971802	135.0
229.390793	68.0
229.924179	2653.331055
229.932251	1344.128662
230.738617	129.0
230.961151	134.0
231.815826	71.0
231.921051	132.0
259.333923	129.0
343.154724	129.0
363.379639	129.0
364.749146	67.0
383.768097	303.0
385.32962	129.0
409.002472	129.0
409.599854	129.0
413.186798	628.0
413.678619	68.0
424.895782	129.0
468.133423	129.0
510.537354	129.0
587.201965	129.0
611.175354	129.0
634.868347	129.0
644.337769	129.0
719.781982	129.0
732.087402	129.0
791.003784	129.0
799.898438	129.0
810.380127	129.0
847.621704	129.0
857.748047	129.0
867.490417	129.0
881.348938	129.0
883.924561	63.0
949.867004	129.0
1035.216309	129.0
1064.338501	129.0
1099.341187	129.0
1176.96521	129.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211608
PEPMASS=163.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211608
SCANS=125
102.015251	1024.861084
103.022614	614.735413
103.02961	9087.392578
111.054832	32734.505859
111.072166	559.238586
116.030151	15286.571289
123.03508	27099.873047
142.979294	1118.938477
142.996216	717.490784
143.026413	1213.644531
143.041382	653903.1875
143.05249	12197.224609
143.059494	1274.862549
143.068527	1947.175903
143.128082	132.512543
143.458115	130.420761
143.632614	176.330536
143.717712	287.918793
143.970139	749.068848
144.037918	2182.736328
144.056442	260.886932
144.146896	335.84729
144.157837	134.07074
144.165756	419.255859
144.177109	295.547913
144.295609	245.926468
144.42804	123.054626
144.73642	414.566803
144.965698	269.373199
163.047241	143526.21875
163.059265	669.422424
163.06575	1025.852417
164.044144	732.751892
164.056229	1700.235352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211609
PEPMASS=140.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(Methylthio) aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1SC
INCHI=InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=WBRPQQSADOCKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211609
SCANS=126
110.006805	728.881592
124.020706	8344.555664
125.029213	38922.53125
125.044167	90.679657
140.052948	11585.383789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211610
PEPMASS=262.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211610
SCANS=127
105.069908	4163.998047
105.081505	138.670364
106.064873	2394.721436
106.074234	487.606689
107.086464	1116.453247
107.415237	155.895782
117.070312	2101.661621
118.076439	210.946304
119.073517	235.451248
119.085754	8194.489258
119.091164	403.111603
119.097542	540.424927
120.08062	322.838959
121.102333	1479.774048
122.095352	372.517853
131.085281	4433.734863
132.08049	1886.545532
132.085098	181.571472
132.093323	2643.889648
133.090164	637.481567
133.101395	6377.54248
134.096329	12743.567383
135.115112	440.178894
135.119919	624.34436
143.085388	294.124573
144.081558	344.694855
144.094681	194.136215
145.090866	311.936371
145.101257	2578.942139
146.096832	1221.785156
146.108459	1820.489502
146.73288	104.321281
147.116898	15598.209961
147.126907	332.887299
148.112549	3831.022705
149.132721	131.21965
150.127243	1954.535767
158.097351	175.623291
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159.11734	1221.288208
160.112961	524.881836
160.123718	1912.452515
161.132904	5932.59082
162.127502	1877.116577
162.135834	626.834534
171.116623	209.617935
172.124695	611.526855
173.132996	8145.125488
173.144958	385.816803
173.162888	183.720627
174.139999	1203.987183
176.140686	625.712158
176.152771	299.707916
187.148636	4102.296387
187.163071	235.833054
188.145737	1914.373047
188.155685	8406.036133
189.149872	453.839874
190.159164	16587.699219
190.175201	330.139069
191.173828	174.903183
199.148621	714.960266
200.15361	212.953186
202.158417	1032.92395
203.142776	127.876831
203.156754	278.340668
203.164627	597.941345
203.17923	86897.109375
203.196198	2091.593018
206.062302	101.271584
212.212189	96.630997
215.179443	626.885559
216.174622	9452.561523
216.188599	426.287018
217.194656	3309.896484
218.197784	572.07251
219.199936	215.52446
230.190125	10835.536133
245.224823	1092.519653
246.209198	924.012451
246.221588	73618.757812
246.239975	953.128052
246.252823	287.306671
247.240768	100.910011
261.909454	169.776108
261.965088	127.555679
262.032013	113.355408
262.069031	195.660843
262.081329	358.460114
262.103058	103.073929
262.126038	106.635475
262.136322	276.123901
262.146393	214.478607
262.157867	294.640564
262.167511	336.882996
262.187103	366.050262
262.209686	777.342529
262.225189	504.161865
262.232666	196.764526
262.25293	1512191.5
262.27301	87681.632812
262.391785	1538.35376
262.404053	217.492477
262.461731	94.56076
262.478607	111.092644
262.722931	3192.590332
262.733551	2232.740234
263.200439	319.518036
263.224121	113.303444
263.234619	131.041428
263.728455	244.318512
264.182892	96.134216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211611
PEPMASS=500.386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_1-(3-aminopropyl)imidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H49N3O3/c1-20(5-8-27(36)32-13-4-15-33-16-14-31-19-33)23-6-7-24-28-25(10-12-30(23,24)3)29(2)11-9-22(34)17-21(29)18-26(28)35/h14,16,19-26,28,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=FETAUQXUFWGRDS-KIBSRLPBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211611
SCANS=128
105.070358	481.600586
107.059982	191.39003
107.085442	1089.126709
109.076103	6737.3125
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111.117371	69.10244
119.085808	845.076111
121.101532	1245.302979
121.109955	70.192154
123.117012	352.880219
125.09552	121.074783
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133.076721	70.559616
133.101547	1010.741028
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135.116928	1481.965332
135.126785	111.869698
137.133423	62.286953
145.101395	411.608795
146.104614	70.940086
147.116776	1295.794556
149.112869	77.659927
149.132645	1557.950684
151.087097	111.589363
159.116547	552.763306
161.132614	1720.148071
163.0867	290.727295
163.111099	245.021164
163.148102	962.378113
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171.116516	141.340942
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173.136566	104.389099
174.135025	70.614868
175.113083	161.594696
175.137436	63.099335
175.148285	2201.600342
175.160538	104.514
176.161041	61.411854
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177.16423	179.946106
187.146851	601.656311
188.150757	77.333412
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189.164337	427.652344
191.117722	3809.569824
191.130524	270.960663
191.142822	175.53215
191.149521	75.219383
199.150467	95.293167
201.164032	1840.072754
201.172165	119.5681
203.143539	134.359085
203.17836	172.781708
205.131973	388.868561
213.163437	150.488358
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215.179047	1345.535278
215.188507	142.658722
217.131287	257.528168
217.156387	95.155388
218.137756	78.721268
219.148102	109.775574
226.167053	82.967644
229.157776	198.261932
229.196182	67.938431
231.145218	114.74913
231.15033	343.168213
233.163071	281.55603
241.191879	165.912277
243.211304	74.551407
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246.16864	82.647827
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257.164307	137.641357
258.168457	74.392914
259.180511	338.681396
269.163727	64.32254
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271.203491	66.972191
273.193756	75.82122
273.199158	259.568329
274.203674	95.569557
283.181183	103.505234
285.195587	869.955017
297.193573	99.87989
297.257843	63.187592
299.210144	222.919418
300.21344	63.600662
313.224762	88.965164
325.22702	139.65036
326.233398	134.185791
339.26651	63.410645
340.272644	81.893356
351.240234	76.049347
447.336853	8473.456055
447.356964	78.840988
465.347626	45457.765625
465.370728	303.25119
466.373566	153.666321
466.385345	77.040726
466.41925	66.619553
483.243958	82.967857
483.252197	96.927948
483.283173	85.145256
483.315399	78.822472
483.326691	66.10627
483.333252	167.728104
483.358093	157203.453125
483.384064	2598.311035
483.505646	76.271729
483.549744	60.845997
483.871979	60.92207
484.008667	89.945351
484.331299	153.733734
484.769012	75.777512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211612
PEPMASS=505.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_3-picolylamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H46N2O3/c1-19(6-9-27(35)32-18-20-5-4-14-31-17-20)23-7-8-24-28-25(11-13-30(23,24)3)29(2)12-10-22(33)15-21(29)16-26(28)34/h4-5,14,17,19,21-26,28,33-34H,6-13,15-16,18H2,1-3H3,(H,32,35)/t19-,21+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=RVZKCJDKHIMLLG-FYJSRJOUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211612
SCANS=129
102.05468	146.677551
105.070251	426.776825
107.085854	1178.457153
109.101372	779.368042
111.080452	88.009079
112.075775	228.636871
113.060234	97.320656
114.090942	62.217781
119.085518	966.883362
121.101234	1368.135498
121.106689	91.846291
121.114456	56.612682
123.079285	47.811607
123.116463	233.719589
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414.311218	70.521263
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432.372223	448.473907
432.513733	46.195766
434.337067	79.50116
450.357941	3919.896729
451.394867	77.056549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211613
PEPMASS=483.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_3-picolylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H46N2O3/c1-19(6-9-27(35)32-18-20-5-4-14-31-17-20)23-7-8-24-28-25(11-13-30(23,24)3)29(2)12-10-22(33)15-21(29)16-26(28)34/h4-5,14,17,19,21-26,28,33-34H,6-13,15-16,18H2,1-3H3,(H,32,35)/t19-,21+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=RVZKCJDKHIMLLG-FYJSRJOUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211613
SCANS=130
105.070786	467.472351
107.085579	1741.865967
108.055115	97.663704
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109.101219	1422.556396
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121.101303	1893.549438
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133.101791	1921.743774
133.112961	72.605804
135.078949	122.026024
135.11702	1487.906006
137.096375	366.984802
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161.133011	2931.311768
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191.143265	660.984314
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192.13382	81.709221
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213.162537	728.226807
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246.159241	362.420532
253.191376	69.205467
254.20285	85.757645
257.187256	136.374908
260.172302	284.233337
260.179138	92.028969
261.181885	60.49625
265.190857	80.580833
272.175507	530.975098
274.19162	118.977226
286.188477	377.361023
297.2565	139.07196
298.191437	168.84726
300.204926	222.62442
300.2117	106.321518
314.222626	98.6987
321.256409	421.181091
326.224121	102.889572
338.221039	117.176842
339.266846	1760.979004
340.234467	89.399147
352.239563	102.76252
354.254761	102.759247
366.25473	276.714508
430.32254	294.738647
431.317566	98.714607
448.332306	32875.457031
448.354523	248.139709
448.361542	96.727882
449.305267	68.131088
450.365173	76.26107
466.261566	68.388336
466.313446	94.812599
466.342865	76693.164062
466.369324	1169.388062
466.419006	63.244205
467.325867	194.765274
484.35318	26243.882812
484.377106	401.845184
485.409027	68.712204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211614
PEPMASS=450.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_3-amino-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H47NO4/c1-17(5-8-24(32)28-13-4-14-29)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(30)15-18(26)16-23(25)31/h17-23,25,29-31H,4-16H2,1-3H3,(H,28,32)/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=YTPCRQFSKOVGLF-KYNCMJSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211614
SCANS=131
100.062263	552.602173
100.075127	277.213104
101.078362	43.282211
102.0914	7058.356445
102.097107	167.336121
105.070107	599.818909
107.086182	616.294922
109.100121	509.267181
111.116447	68.650574
119.085861	542.248108
121.101295	977.893433
123.079437	64.433098
123.11615	373.573181
125.096436	128.728668
126.090416	177.477036
129.069839	140.154236
131.085037	256.679382
133.099915	1241.327759
135.081863	45.119164
135.116745	1559.130493
135.133759	71.858597
137.097275	64.268105
137.131348	193.376678
138.091141	605.35144
140.105545	129.165604
143.08876	64.647179
145.100662	481.876709
147.117386	1142.30127
149.132629	1829.706543
149.155228	41.025806
151.113022	59.519207
156.102081	686.982666
159.115768	480.914978
161.132523	1984.281738
163.110641	443.932983
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164.115601	88.250366
166.123795	467.22522
173.133316	305.115448
175.112045	336.610077
175.148773	1997.796753
177.127319	1671.207642
177.166504	66.826241
184.133179	3594.218994
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189.164627	898.582214
191.144196	487.389008
192.137802	97.21283
197.131134	142.315659
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200.150421	81.088295
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203.143311	292.816681
204.184204	94.910049
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306.240387	107.444893
318.243011	183.917999
319.248901	47.39666
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332.253265	91.337875
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422.341095	730.948792
440.352936	29976.394531
440.377655	66.495537
440.391907	70.103714
441.376709	53.084682
441.387238	68.63488
441.851257	55.722698
457.301117	52.417793
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458.161316	55.84272
458.244537	61.69223
458.320801	92.556671
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476.293945	77.143959
476.373291	12607.712891
476.402252	52.322659
476.421021	54.657501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211615
PEPMASS=484.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_2-aminomethylpyrazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H45N3O3/c1-18(4-7-26(35)32-17-20-16-30-12-13-31-20)22-5-6-23-27-24(9-11-29(22,23)3)28(2)10-8-21(33)14-19(28)15-25(27)34/h12-13,16,18-19,21-25,27,33-34H,4-11,14-15,17H2,1-3H3,(H,32,35)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=RTEDOADKULBGSR-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211615
SCANS=132
100.076393	1181.14978
105.070343	242.703186
107.085518	494.821594
109.099991	531.190308
119.085495	341.506561
121.100479	534.734009
131.0858	374.907318
133.102478	535.16687
135.116974	987.474976
144.10527	173.44548
145.099396	235.180817
147.117554	897.84491
149.132401	1421.66333
161.132065	841.689148
161.146622	25.778194
163.148026	903.56134
172.13475	598.814026
175.113434	137.207336
175.148819	1128.907837
177.124832	465.309937
187.147675	123.112778
189.165466	144.946426
198.147278	71.665413
201.163422	1328.368042
205.158875	229.293594
213.163879	136.334579
215.179749	459.338348
239.178772	107.08947
243.208771	154.712021
245.189407	90.05545
252.198105	94.57782
254.201584	153.499069
266.214966	87.48835
339.26889	1091.55249
356.292572	72.64399
428.35202	14376.777344
446.362854	48806.277344
447.407166	109.187782
448.860352	20.255827
464.373627	15734.492188
465.350342	71.354141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211616
PEPMASS=466.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_2-aminomethylpyrazine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H45N3O3/c1-18(4-7-26(35)32-17-20-16-30-12-13-31-20)22-5-6-23-27-24(9-11-29(22,23)3)28(2)10-8-21(33)14-19(28)15-25(27)34/h12-13,16,18-19,21-25,27,33-34H,4-11,14-15,17H2,1-3H3,(H,32,35)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=RTEDOADKULBGSR-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211616
SCANS=133
140.105591	781.092957
149.132446	2041.315308
175.149277	1159.470215
189.166382	1730.178101
339.267151	2767.020752
396.324921	16370.319336
414.337006	1499.159668
502.055878	64.053085
938.65094	159.099365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211617
PEPMASS=506.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_2-aminomethylpyrazine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cnccn1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H45N3O3/c1-18(4-7-26(35)32-17-20-16-30-12-13-31-20)22-5-6-23-27-24(9-11-29(22,23)3)28(2)10-8-21(33)14-19(28)15-25(27)34/h12-13,16,18-19,21-25,27,33-34H,4-11,14-15,17H2,1-3H3,(H,32,35)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=RTEDOADKULBGSR-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211617
SCANS=134
100.075478	2636.366211
105.070045	886.194641
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119.085243	761.612244
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125.095909	412.702728
131.08667	281.362244
132.080521	807.85376
133.065063	38425.273438
133.100693	451.657013
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135.11618	1457.999634
137.096222	257.348846
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142.123337	119.404045
145.111694	113.460037
147.116653	1664.852295
149.132935	2832.360352
150.09169	3326.086426
151.111557	300.698029
154.124146	534.082214
159.117859	1012.337158
161.133133	2348.880859
163.110626	781.328491
163.148254	1291.400391
163.156113	128.588837
165.128159	238.05571
167.083878	120.53447
167.144775	67.161758
168.137436	473.796844
175.113251	490.166443
175.148453	2834.387451
177.127289	2107.255371
177.163742	251.582764
178.121185	26.667099
180.137863	590.323914
180.145477	136.972794
185.132751	655.488342
189.126389	657.156494
189.164871	1041.041748
191.141434	332.44928
192.138474	458.333252
194.153793	827.427856
199.148026	394.221558
201.164612	2745.936768
203.143036	171.214844
205.159088	74.206329
206.15567	265.022217
206.164886	136.797272
213.163727	333.119324
215.142914	135.162521
215.178513	1218.731079
220.17009	203.889862
229.157898	830.580627
230.201065	71.749718
231.175278	276.86911
234.183487	231.645493
236.19928	181.263626
239.172577	80.702919
246.182907	90.77739
247.191833	96.918808
257.190857	504.374725
274.217743	477.699463
293.226746	97.055779
314.2099	34.991173
321.257446	963.159607
322.269928	67.482826
339.267487	4293.97168
354.27951	83.771446
355.282562	221.39035
356.294861	14807.053711
471.323212	389.690613
488.351929	12133.994141
489.339386	927.390137
490.381195	20.508244
506.36322	78159.453125
506.390167	1427.721802
507.58905	24.034964
507.818298	30.64719
508.432373	33.334846
508.707916	12.132329
509.225952	51.288513
509.398041	59.783516
510.988922	24.985075
524.322937	88.231071
524.372742	9994.320312
524.561951	51.78043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211618
PEPMASS=432.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_Cyclopropylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H45NO3/c1-16(4-9-24(31)28-18-5-6-18)20-7-8-21-25-22(11-13-27(20,21)3)26(2)12-10-19(29)14-17(26)15-23(25)30/h16-23,25,29-30H,4-15H2,1-3H3,(H,28,31)/t16-,17+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=DYVCWIDNNCVUOG-RLEOXEHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211618
SCANS=135
100.075661	2859.219971
101.087692	119.315903
105.069496	101.365318
107.086021	794.266174
109.101982	247.783325
114.090599	290.721039
119.085892	155.468872
121.102051	565.709473
123.11702	156.527512
126.09259	100.411087
131.068909	142.460953
131.08577	50261.046875
131.099304	723.809998
131.109146	96.643867
131.115448	84.488029
131.159531	12.261182
131.417191	15.912057
133.1017	647.045105
135.116699	764.711304
147.116486	1185.11438
149.095978	368.284332
149.13266	2023.51001
159.116165	586.141113
159.132996	15.391482
161.132599	838.95752
163.110687	723.948364
163.149155	628.600464
166.125977	129.585571
168.137878	205.417191
171.117249	146.867386
173.132492	238.648773
175.111862	43.988445
175.148315	1484.538208
177.127747	662.932312
177.164871	140.41684
180.138748	791.711365
182.153076	157.423981
185.134705	397.757233
189.128265	475.145782
189.162811	266.63382
191.14241	453.826477
194.153656	555.332764
199.146362	237.3181
201.163208	958.780518
203.142365	151.609299
203.178696	320.932739
206.154175	284.265533
208.169571	280.483215
211.147247	171.98674
213.162872	63.123245
215.177795	332.185608
217.197983	65.674866
218.20134	84.462723
220.169388	249.991882
227.179749	80.418427
229.156937	167.376709
229.191895	232.622116
230.152802	177.397858
231.177795	75.112183
239.177536	60.591698
243.176422	62.551647
243.210754	330.561432
246.183716	154.162964
248.198517	111.294365
250.21666	118.606064
255.213806	117.574409
257.187225	120.998978
274.213959	16.642572
300.233795	90.977806
312.230988	166.725281
321.25528	440.591858
338.248322	127.972733
338.288605	113.27478
339.268097	1528.149536
340.281586	133.095505
354.283112	90.069878
356.294739	12787.023438
358.304169	70.212654
372.292145	239.016937
374.304413	1362.983398
486.372772	15701.082031
486.399933	201.101242
504.301544	104.001854
504.383667	17760.304688
504.407928	138.246094
504.421997	140.845734
504.811615	43.313358
505.465149	27.930838
508.104065	32.56012
521.343079	70.886215
521.384277	162.001923
522.394287	21705.513672
522.422302	317.420868
523.445312	94.25428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211619
PEPMASS=424.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_cyclopentylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H49NO3/c1-18(8-11-26(33)30-20-6-4-5-7-20)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(31)16-19(28)17-25(27)32/h18-25,27,31-32H,4-17H2,1-3H3,(H,30,33)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=IYMSZHJELAZXBV-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211619
SCANS=136
107.086479	250.920258
135.117615	327.291565
147.122559	83.602676
164.142365	143.891632
177.128311	285.867188
246.185928	104.954437
326.247009	76.479698
339.269348	567.651123
354.2789	106.899971
502.404907	3257.638916
520.411682	1335.688965
538.428894	346.920319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211620
PEPMASS=442.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_cyclopentylamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H49NO3/c1-18(8-11-26(33)30-20-6-4-5-7-20)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(31)16-19(28)17-25(27)32/h18-25,27,31-32H,4-17H2,1-3H3,(H,30,33)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=IYMSZHJELAZXBV-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211620
SCANS=137
105.070152	633.859497
107.085724	1258.317139
109.101479	687.0047
111.081589	107.370674
111.117226	110.38327
117.068993	70.696991
119.08596	924.672546
121.101089	1564.31543
123.080254	92.091843
123.117043	348.822205
125.095329	125.448608
131.085876	225.632141
133.101166	938.523987
135.117096	1397.779175
137.098785	84.309891
137.13295	148.263062
139.109253	45.848583
145.101379	537.561707
147.116959	1787.265747
149.094727	109.91375
149.132523	2047.247681
151.112793	218.728485
151.148087	88.8517
159.116806	741.731812
161.132812	2265.249512
161.143906	75.366852
163.11055	784.673706
163.115067	39.844299
163.148468	1116.649536
171.115921	165.336197
173.133118	436.273315
175.111969	403.82785
175.148529	3768.998535
175.161652	81.412285
175.171692	49.529362
177.127121	1834.468994
177.163727	271.784302
179.143753	101.350761
185.132965	202.20694
186.135483	64.452278
187.147583	309.989655
189.127899	362.421478
189.163467	914.672485
191.142242	399.480591
191.179993	41.418705
197.131683	95.472328
199.149643	136.553238
201.16362	2606.084473
201.179825	48.154404
203.142059	225.747375
203.178619	165.717484
205.158981	86.424751
211.148438	199.922699
213.162292	126.867653
214.168289	36.842148
215.146423	85.529625
215.179214	1668.892334
215.1884	59.350845
217.159073	248.666168
219.162415	40.662205
226.252823	524.385742
227.179214	81.892006
228.268677	5884.608398
228.286652	83.110031
229.161209	154.578018
229.194901	428.236694
230.159836	56.641006
231.174988	88.934669
239.176804	82.889442
241.192261	65.508713
243.173477	118.393776
243.209778	265.557068
243.217239	49.97908
257.186035	90.343231
257.192017	143.35936
266.195862	57.974266
282.272858	42.873859
282.283295	80.574547
297.256653	60.411991
310.310516	1604.333008
311.310272	88.545631
321.255615	325.289459
336.328003	76.60569
338.341675	57.924591
339.268951	723.349426
339.294952	53.962208
352.346375	40.811749
352.358124	69.412186
364.350922	49.28112
366.371887	37.551788
376.357422	147.901489
378.374481	261.57605
390.374573	663.797424
392.388794	220.788467
403.382019	43.766605
404.389465	620.161438
416.386383	232.937546
418.404175	232.671921
418.414612	73.82901
430.402832	95.502449
442.413391	41.363281
444.422424	302.207886
447.440186	47.1656
456.419312	173.80455
458.435059	151.334015
470.430542	71.457474
484.448639	91.971992
484.457733	110.442749
485.446838	82.859718
510.468536	45.45929
548.518311	43.919792
549.525574	52.631485
564.512695	35.498684
566.350159	38.72562
566.45813	44.774967
566.491699	73.012543
566.529663	41450.160156
566.554504	525.162354
566.579285	36.057976
568.446899	42.369843
584.484436	59.042564
584.540222	38832.582031
584.565002	399.243988
584.600525	40.989185
584.696655	45.955311
585.500488	77.064163
585.517761	90.580582
585.771301	36.172523
586.593384	67.619133
587.558533	161.487656
602.550842	24779.572266
602.581848	226.177704
602.610291	47.165321
602.624268	68.923027
603.496826	40.149025
605.319763	36.353653
605.466431	37.533405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211621
PEPMASS=482.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic-acid_cyclopentylamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H49NO3/c1-18(8-11-26(33)30-20-6-4-5-7-20)22-9-10-23-27-24(13-15-29(22,23)3)28(2)14-12-21(31)16-19(28)17-25(27)32/h18-25,27,31-32H,4-17H2,1-3H3,(H,30,33)/t18-,19+,21-,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=IYMSZHJELAZXBV-ULDPWHQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211621
SCANS=138
107.085213	50.918663
109.099686	48.94751
119.084892	74.399712
135.115723	41.884285
143.086288	64.909401
147.117203	208.073425
149.133163	128.561981
159.119736	126.865776
161.132401	126.990562
161.138214	48.665058
163.146973	102.41684
173.133713	22.232269
175.148514	112.600029
177.129166	59.429604
203.143417	30.239746
215.180313	88.190491
268.302551	78.488426
339.271423	81.484993
606.55957	1684.77356
606.583618	109.264229
624.571045	1927.476685
625.617371	33.924793
626.569641	101.706963
642.581726	1490.325928
642.587402	66.229767
643.607361	24.318317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211622
PEPMASS=159.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CN=C(N)S1)OC
INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211622
SCANS=139
100.008636	23432.283203
100.018837	541.370422
100.03933	5253.003906
101.006325	27.634424
101.016937	4310.476074
101.037735	149.820099
101.195831	27.923813
113.017632	83.21582
114.013641	40.949158
114.025528	214.458694
115.031013	479.556091
115.050919	671.111511
116.003914	351.058563
116.97673	1150.04126
117.001007	1116.834595
122.949677	32.123787
125.987984	194.775101
126.995667	6871.694336
127.005455	376.825958
129.010773	47.316078
130.018555	239.177048
131.027832	71.9338
132.0112	359.137512
143.998718	532.099548
145.006577	971.791138
158.878189	21.253973
158.902069	12.013424
158.963654	18.696938
158.971725	26.850037
158.994446	230.700394
159.005417	241.413132
159.022141	142661.65625
159.031052	2953.858154
159.040085	1047.061768
159.046738	412.978363
159.132706	264.863037
159.388306	21.822481
159.398056	18.153021
159.44809	12.199499
159.471954	67.520882
159.50975	11.853186
159.745895	94.938683
159.781631	16.515261
159.805237	34.397678
159.884613	13.385172
159.90213	116.451408
159.943832	16.171944
159.980392	11.750467
160.018188	1403.806763
160.17778	241.68631
160.215561	93.092491
160.242752	10.000899
160.249588	113.764481
160.296234	14.015264
160.333115	27.285652
160.41481	31.862682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211623
PEPMASS=228.944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211623
SCANS=140
105.04406	582.026062
105.988266	209.457092
118.051514	149.728622
122.006104	1030.192139
123.013359	14997.880859
123.02227	352.680298
123.03212	150.921768
132.998245	18680.558594
149.019592	78.08091
150.024475	26890.650391
150.041336	1053.284668
152.01973	140.544479
211.915787	17456.990234
211.938461	72.730446
228.942917	86907.820312
229.924652	2448.306885
229.959229	178.721008
229.967957	107.444786
230.354614	31.094324
230.940552	7606.062012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211624
PEPMASS=163.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211624
SCANS=141
103.021545	1470.922974
103.028389	4841.739258
111.055069	24374.615234
116.030807	16872.414062
118.044182	71.163208
123.034996	17152.164062
123.041489	2551.595215
123.092041	499.037506
126.016197	468.194458
142.895599	786.960388
143.011536	540.038147
143.019531	1330.435547
143.030899	1539.787598
143.041382	505954.4375
143.051132	9776.702148
143.05687	2268.780029
143.063095	2505.36792
143.082855	647.723938
143.629715	711.916809
143.66304	284.6698
143.696503	110.570511
143.730392	405.952332
143.739243	117.977516
144.02536	210.107666
144.038315	1799.994019
144.050873	1387.45813
144.072067	509.161102
144.117172	36.695065
144.148422	104.7995
144.158875	669.796875
144.261246	250.370758
144.344559	254.838226
144.623322	74.128479
144.683517	130.967514
163.038391	277.321381
163.047653	120902.4375
163.060715	3803.36792
163.066116	1148.082275
189.784836	72.26841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211625
PEPMASS=140.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(Methylthio) aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1SC
INCHI=InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=WBRPQQSADOCKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211625
SCANS=142
108.002258	2119.974609
108.017952	530.125671
110.00618	724.964722
124.02124	9702.660156
124.029854	835.793152
125.015694	512.796021
125.029251	60921.507812
125.036926	1058.920776
140.052765	17118.361328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211626
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tert-Butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)(C)C)C=C1
INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211626
SCANS=143
101.039078	41.392597
102.045555	781.171021
103.043411	291.028107
103.054382	6467.138672
103.061989	562.233215
103.066849	103.702637
104.04882	154.593445
104.060921	470.811981
104.066925	15.389161
105.04583	558.453735
105.056305	41.812687
105.06282	123.605446
105.069725	16594.669922
105.077744	1322.985596
105.743332	19.21699
105.827553	15.220698
105.858727	78.143532
106.047928	31.905556
106.056549	29.781748
106.06498	92820.09375
106.080887	1642.84375
106.085197	117.566032
106.150139	13.903665
106.32692	124.978821
106.416061	13.292899
106.589546	33.856609
106.607086	320.218414
106.626442	105.711449
106.834167	14.249751
106.870216	133.53038
106.960312	22.15992
106.984337	58.049858
106.995079	13.447624
107.060921	54.661617
107.074104	46.309437
107.419235	97.099632
107.450157	104.384254
108.248512	64.592896
115.045891	31.639721
115.053947	12371.615234
115.059677	206.029129
115.066704	549.045593
115.072174	17.848021
116.044579	11.062658
116.060654	2593.01709
116.066528	48.795784
116.074257	16.015368
117.070572	6544.54541
117.854858	14.781434
117.934975	19.57958
118.065201	14029.84375
118.078278	2034.736938
118.678734	46.614159
119.011101	12.318264
119.072922	21230.179688
119.087044	48.167332
120.070953	47.710896
120.088379	365.582764
120.094078	51.277718
120.164757	95.663094
120.219322	49.684566
120.328514	13.178204
121.082893	32.986912
125.936867	13.27892
130.064835	62.010162
131.072311	22.348763
131.085068	1083.457153
132.080795	1755.848145
133.100174	29.917318
133.103226	88.144829
134.063049	38.724148
134.07193	109.039841
134.087708	156.908752
134.096313	135363.359375
134.106049	196.005936
134.110214	1016.462524
134.120193	525.419556
134.191116	39.314869
134.260529	12.604075
134.596405	108.107681
134.82547	19.564959
134.861755	11.950261
134.86824	43.396465
134.993988	17.50952
135.087799	47.229534
135.210342	317.815704
135.385727	34.879406
135.476715	31.179256
135.757812	216.885925
136.088806	64.757004
136.106705	34.771576
142.379211	14.173845
150.084259	90.636597
150.090439	30.858686
150.115524	332.071014
150.127487	103258.492188
150.136871	929.468079
150.143875	887.183105
150.150055	212.719589
150.155991	56.756226
150.659271	258.885284
150.809845	26.142744
150.844406	10.888474
150.979111	178.63443
151.092712	16.579737
151.120056	135.092224
151.139084	101.612724
151.284378	12.376836
151.31369	12.512977
151.375854	27.051456
151.458176	16.065643
535.09906	42.020164
1158.822632	17.0718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211627
PEPMASS=448.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO3/c1-18(6-11-25(32)29-26(2,3)17-30)22-9-10-23-21-8-7-19-16-20(31)12-14-27(19,4)24(21)13-15-28(22,23)5/h18-24,30-31H,6-17H2,1-5H3,(H,29,32)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
INCHIAUX=VJMVQUUWDWCFGN-CUYCEIPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211627
SCANS=144
100.075569	4710.728516
107.08532	6669.424805
109.100983	4826.822754
119.085236	3335.891113
123.115601	2589.537598
126.090332	1243.941528
128.107468	628.861572
131.084549	2135.330811
133.10231	4466.213867
135.117188	10974.186523
135.128296	23.121155
137.095734	1247.325562
149.096878	759.57959
149.132187	7320.258789
151.111511	1926.382812
161.132416	7133.421387
163.149918	4464.399902
164.114014	1067.114746
172.133835	720.368774
175.148941	4403.192383
177.127228	4224.616699
187.147507	2184.208984
193.157776	201.917206
201.163422	2954.950439
203.178696	2313.626953
205.158829	972.021667
217.203751	489.839722
231.175018	961.25647
233.188019	670.491516
243.210571	774.212708
245.188843	532.593994
303.226471	97.993164
323.273773	2920.406006
341.283295	4047.414062
341.295624	198.06041
358.311523	2060.069824
413.341797	800.225586
430.107391	43.252563
430.367981	50567.550781
431.953247	64.636536
448.20874	44.622864
448.378326	329277.09375
448.403412	17671.521484
449.576385	10.373718
450.242981	65.311432
450.549896	27.380434
450.746002	14.089153
451.179413	56.308014
451.643646	83.127991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211628
PEPMASS=484.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_1-(3-aminopropyl)imidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H49N3O2/c1-21(5-10-28(35)32-15-4-17-33-18-16-31-20-33)25-8-9-26-24-7-6-22-19-23(34)11-13-29(22,2)27(24)12-14-30(25,26)3/h16,18,20-27,34H,4-15,17,19H2,1-3H3,(H,32,35)/t21-,22-,23-,24+,25-,26+,27+,29+,30-/m1/s1
INCHIAUX=CZRVQRFJRNRLLK-DDKBJGPJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211628
SCANS=145
105.070053	248.479141
107.05986	877.332153
107.085487	1547.791016
109.075943	16899.814453
109.100578	1071.193848
109.106873	264.202667
119.085075	510.914886
121.064362	254.329712
121.102028	2225.195801
121.109932	240.805725
123.082108	108.883339
123.116295	272.531128
125.09613	138.490234
133.101257	934.543274
134.103729	361.696442
135.054245	112.21933
135.117035	4003.252686
137.132828	193.087677
145.100754	200.861618
147.118652	479.539612
148.121292	285.414398
149.132294	2098.412109
149.140015	206.414124
151.08577	157.218857
151.146439	290.337463
159.116638	450.365326
161.129288	484.302155
161.135559	693.518555
163.085938	292.383484
163.110931	241.995285
163.147507	917.366089
163.154892	272.174286
164.152512	161.573547
171.117523	115.13205
175.109909	178.234528
175.147751	732.490356
177.127487	2082.987061
177.163391	543.897034
179.143585	194.778702
187.147461	163.193542
189.164413	434.407684
191.117447	4230.433594
191.141296	962.983826
191.148117	206.586502
201.164246	133.013229
203.119125	116.397392
203.174377	187.906296
205.133499	1477.55957
205.155869	176.894455
206.135574	120.689705
215.182831	107.561836
217.133362	665.832275
217.195282	517.437073
218.135315	405.14444
219.146927	373.508301
227.182632	348.323608
231.148972	623.546509
231.172974	153.656876
233.162354	315.42804
241.19603	135.834045
245.165756	645.13623
247.178864	483.164307
257.166626	416.225403
259.177429	129.696518
259.183228	726.192017
260.182587	211.523575
271.177216	125.631386
273.194122	715.611633
274.196899	231.825363
284.184845	158.276962
285.193481	833.153931
286.197968	164.752838
287.2117	380.712891
301.226166	341.086273
323.269897	184.202423
327.243988	126.202942
339.242828	122.16568
341.283417	109.291885
367.276489	101.461998
393.292816	236.49852
449.35257	31443.738281
450.377228	142.903412
450.397064	142.025864
466.70282	149.126099
467.236328	135.006104
467.270325	184.14151
467.321075	139.88031
467.333679	728.623474
467.363251	372531.90625
467.389008	12227.387695
467.541992	164.313019
467.59433	172.594528
467.682678	234.678009
467.870331	108.584618
468.004272	636.544617
468.285797	239.659424
468.346222	480.223541
468.739624	127.206276
468.884216	217.901764
469.114807	120.441055
469.236755	123.142197
469.516449	102.5056
469.702484	134.377411
469.765991	150.472809
469.970734	109.373444
470.013733	142.406006
472.224182	113.560402
821.351501	191.579315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211629
PEPMASS=456.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_3-amino-1-propanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H47NO3/c1-18(5-10-25(31)28-15-4-16-29)22-8-9-23-21-7-6-19-17-20(30)11-13-26(19,2)24(21)12-14-27(22,23)3/h18-24,29-30H,4-17H2,1-3H3,(H,28,31)/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
INCHIAUX=RYSOAUSJNIXMPP-JSZKKBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211629
SCANS=146
100.060974	822.934875
107.085266	179.252151
109.099281	94.143852
121.101738	560.800537
124.048714	186.607269
147.116806	151.953827
149.134048	378.935822
163.112534	220.857788
163.148987	111.513283
165.126312	84.092361
177.127991	352.715576
177.16391	399.207611
180.113205	690.711914
191.143875	135.701675
203.179123	172.985703
217.195984	149.900696
438.346375	5850.652344
456.358582	37439.152344
456.385956	492.823853
456.412872	79.932571
458.328644	250.447784
460.628571	82.333878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211630
PEPMASS=460.38
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_(1R,2R)-2-Aminocyclopentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H49NO3/c1-18(7-12-27(33)30-25-5-4-6-26(25)32)22-10-11-23-21-9-8-19-17-20(31)13-15-28(19,2)24(21)14-16-29(22,23)3/h18-26,31-32H,4-17H2,1-3H3,(H,30,33)/t18-,19-,20-,21+,22-,23+,24+,25-,26-,28+,29-/m1/s1
INCHIAUX=REKNZMDOFYOCDG-IDYORLFBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211630
SCANS=147
100.039474	134.0
100.075607	106.0
106.075272	110.0
107.085297	553.0
109.100639	479.121399
110.585136	30.0
111.080063	167.0
114.053894	113.0
116.07	373.0
119.085373	255.0
121.06395	141.0
121.101082	823.0
122.097816	146.0
123.117126	428.0
128.069672	69.0
133.101761	207.0
135.082535	247.0
135.118912	480.0
135.923538	28.0
136.583527	41.0
136.759796	121.0
139.111618	242.0
145.100662	129.0
147.117172	535.0
148.145386	97.0
149.096985	106.0
149.131989	365.0
149.134705	317.0
151.110275	245.0
154.12291	129.0
157.089096	129.0
158.117981	503.0
161.1315	506.934113
163.110245	103.0
163.149826	894.0
163.620132	40.0
164.114716	132.0
169.573746	84.0
169.980988	73.0
170.097717	40.0
170.120255	109.0
173.132172	311.0
173.146957	64.0
175.111679	116.0
175.147018	97.0
177.12822	399.0
177.164841	67.0
178.167603	85.0
180.126816	116.0
185.132339	174.0
186.150131	127.0
187.143585	134.0
189.163818	174.0
191.142319	373.0
191.195999	143.0
198.148132	154.0
210.144287	125.0
212.164062	75.0
213.167252	86.0
215.178421	92.0
217.152756	108.0
217.194412	142.0
219.175629	111.0
227.180099	292.0
229.197571	103.0
230.192551	73.0
231.173981	144.0
238.181473	111.0
238.193588	101.0
240.192688	80.0
241.193909	125.0
259.201965	158.0
261.396759	23.0
290.208832	86.0
298.253082	97.0
306.239594	70.0
313.291107	93.0
315.245667	93.0
320.262604	33.0
320.271057	81.0
320.540924	24.0
321.255554	106.0
323.274689	871.0
323.313843	113.0
324.269073	72.0
341.285614	1908.280396
341.315308	30.0
342.328735	112.0
343.591217	64.0
348.707581	52.0
364.763855	42.0
374.307281	123.0
416.352051	5145.371094
416.376923	134.212875
417.989105	62.0
418.380951	60.0
432.19455	122.0
433.982422	57.0
434.10675	41.0
434.276947	125.0
434.306396	98.0
434.329315	126.0
434.347168	153.0
434.36264	22368.875
434.386322	295.0
434.542084	53.0
435.419952	88.0
435.701843	50.0
435.810059	42.0
436.305298	34.0
436.354492	78.0
437.66452	50.0
438.029297	48.0
438.318634	35.0
441.309387	62.0
732.736816	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211631
PEPMASS=262.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211631
SCANS=148
105.069565	1422.814209
106.06517	931.054871
107.085785	6348.085938
108.080696	31601.910156
109.10083	8163.959473
109.109016	256.929291
111.081329	1187.519653
119.086197	1787.406616
121.101151	10595.419922
121.115578	118.704185
123.079124	930.519836
123.116699	2268.264404
125.096626	551.295044
131.085907	1176.491333
133.101089	4718.756836
134.059998	5570.85498
135.116531	10009.311523
136.125351	281.468414
145.100815	1202.738281
146.097229	1478.335815
147.117249	3961.053711
149.132782	7778.910156
151.147018	495.140076
157.102386	323.986115
159.116989	3944.300049
161.094604	83.605614
161.132355	3711.84668
162.090988	3898.228516
163.111694	4070.939453
163.148193	4887.640137
163.17392	275.760254
165.128372	1418.951904
173.131699	1662.493164
175.147614	1950.50061
177.127441	8150.749512
177.164261	4157.210449
179.143188	344.07016
185.133179	795.094543
187.146912	1639.317993
189.162857	1575.434814
190.122452	8624.904297
191.142654	3965.349609
191.181519	640.691101
199.149536	1104.97229
201.162933	1135.272095
203.141312	527.196716
203.179108	1143.22229
204.138168	2456.938965
204.162552	122.168945
205.158173	1042.727539
205.194763	81.19725
215.179443	529.581848
216.136475	1087.625366
217.158508	882.026672
217.195129	1938.93811
229.19606	616.82782
230.153442	720.733704
231.174133	714.671875
232.169815	1406.2948
241.194473	871.209961
242.153397	110.366302
244.169724	1126.605225
245.190887	1286.730347
258.186646	1310.238281
259.203247	346.914978
267.210358	139.859146
272.201813	995.185547
284.201111	1403.028809
286.216187	984.585938
297.257782	643.193909
298.216278	826.224243
323.272369	12165.981445
326.24823	1148.508667
340.258698	140.151932
341.283905	24869.732422
341.305054	154.816742
342.30426	236.807388
342.661896	30.436674
352.265625	1040.801147
366.281586	1030.350586
448.35733	95464.289062
449.243866	126.704071
451.06955	38.943611
466.324036	226.760239
466.368866	148718.375
466.664001	107.29287
467.70163	41.971806
467.933594	26.718283
468.317352	88.887222
470.174225	13.492951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211632
PEPMASS=466.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_p-toluidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C31H47NO2/c1-20-5-9-23(10-6-20)32-29(34)14-7-21(2)26-12-13-27-25-11-8-22-19-24(33)15-17-30(22,3)28(25)16-18-31(26,27)4/h5-6,9-10,21-22,24-28,33H,7-8,11-19H2,1-4H3,(H,32,34)/t21-,22-,24-,25+,26-,27+,28+,30+,31-/m1/s1
INCHIAUX=OBAAPBZIOZAWJF-SENADXEMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211632
SCANS=149
103.125107	315.794861
107.085541	653.17395
121.100777	1754.247803
133.100677	151.518738
135.117355	1673.926514
149.13121	1805.55127
159.041962	2290.610352
163.149963	743.762939
177.126434	1380.553955
190.084183	2309.321045
204.183563	90.936974
258.10965	165.34671
272.125916	1120.463135
366.207764	167.451111
408.250031	75.678024
530.360962	10413.235352
548.371643	72652.054688
548.442078	30.224218
548.578857	111.161804
549.3974	502.656525
549.466553	127.003479
549.564026	41.946918
549.60907	63.636673
550.075989	46.140728
551.145569	11.99612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211633
PEPMASS=548.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H48F3NO2/c1-21(5-14-30(39)37(4)20-22-6-8-23(9-7-22)33(34,35)36)27-12-13-28-26-11-10-24-19-25(38)15-17-31(24,2)29(26)16-18-32(27,28)3/h6-9,21,24-29,38H,5,10-20H2,1-4H3/t21-,24-,25-,26+,27-,28+,29+,31+,32-/m1/s1
INCHIAUX=QGZKCPAFRDVGKU-NIZKQXCWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211633
SCANS=150
107.085442	623.213135
109.063622	76.646545
109.100792	241.097
109.107887	127.461815
119.087936	87.901962
121.100906	701.602356
133.102066	198.886993
135.116974	1080.308594
145.102859	68.40815
147.118332	366.914337
149.094757	51.48349
149.133926	325.195038
151.107788	119.092361
151.113586	95.005676
159.115509	187.248459
161.131393	230.571213
163.147354	651.408142
164.142838	2918.544678
175.111679	278.756958
177.127075	778.093079
177.164795	414.303406
179.145218	226.238388
187.146622	458.032684
189.162094	459.298523
190.122528	270.201355
191.138885	180.645508
203.17836	146.532501
215.18158	124.255417
219.175629	110.0
227.175476	211.978333
229.193817	89.440147
231.174789	174.863266
245.194183	77.396797
246.182968	410.06189
259.20639	49.85294
260.201965	140.494843
297.255768	139.727554
323.272552	1477.548584
341.283417	2004.968262
341.307648	135.896286
408.327698	76.255417
504.419861	10217.884766
522.430298	22382.714844
523.391052	64.082047
523.80072	29.092363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211634
PEPMASS=159.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CN=C(N)S1)OC
INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211634
SCANS=151
100.009125	21973.193359
100.021873	123.390541
100.026665	34.741959
100.039436	3565.773438
100.892143	14.531775
100.961372	41.135677
101.00618	447.593781
101.023796	241.799118
101.030869	27.909357
101.466751	19.341213
104.999054	107.061424
105.07048	21.96488
106.994621	63.148266
109.971275	290.945129
113.017166	181.449051
115.03231	427.519165
115.050011	833.84845
116.002754	420.776581
116.976357	650.008362
117.000641	1718.081665
117.058914	250.467941
117.071129	18.067978
120.082703	26.398844
122.950127	33.901199
126.996193	8626.792969
128.059006	60.886681
129.011368	25.192171
130.06427	225.622772
131.073151	192.551315
132.014893	679.071655
132.080215	389.144531
143.998444	693.425049
144.081116	142.55484
145.008728	1465.981079
145.049576	276.76947
145.086716	107.283928
158.836151	138.494797
158.971176	15.803008
158.993866	11.250223
159.002213	19.780071
159.010971	563.960999
159.022354	131470.640625
159.031662	1865.405396
159.038177	770.238464
159.054062	497.192169
159.388565	24.270018
159.396011	10.794703
159.637482	21.944017
159.650131	21.473078
159.717545	69.679314
159.802231	50.737785
159.853088	28.90616
159.869202	11.197998
159.876328	15.690078
159.983932	16.648319
160.017914	705.31366
160.077469	272.225128
160.096497	98.579842
160.111954	237.710251
160.138519	43.778313
160.406372	15.367714
160.740952	11.667272
776.896606	24.21537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211635
PEPMASS=228.944
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211635
SCANS=152
105.046432	224.0
106.833694	246.0
108.450142	257.0
114.678757	83.0
119.053986	2904.0
121.000061	67.0
122.005867	3671.0
123.013855	8171.503418
123.16925	46.0
124.432701	108.0
124.636017	14.0
132.87381	31.0
132.911835	83.0
132.999695	11595.509766
133.013947	237.0
133.441086	31.0
133.57901	295.0
140.439301	246.0
148.065155	128.0
150.02359	13173.660156
150.034378	124.0
150.623627	52.0
150.986221	257.0
151.015182	58.0
152.076645	11.0
152.111511	12.0
152.229691	24.0
152.697052	11.0
175.756546	257.0
179.095398	246.0
180.911774	85.0
199.917007	80.0
200.979904	257.0
211.060486	59.0
211.914581	6353.342773
211.942444	89.0
213.916229	409.0
214.184235	34.0
215.448013	30.0
215.907013	11.0
218.425186	11.0
222.538971	257.0
228.024445	107.0
228.905167	138.0
228.92894	97.0
228.942688	42521.625
228.966782	76.0
229.140488	36.0
229.926849	296.825592
229.973343	31.0
229.98526	14.0
230.123428	59.0
230.452332	42.0
230.597794	12.0
230.76001	28.0
230.781479	13.0
231.700989	43.0
231.990356	12.0
234.064209	23.0
235.216599	11.0
249.682755	12.0
254.600723	271.0
263.98819	11.0
269.116547	257.0
277.246704	246.0
300.247406	11.0
334.527863	283.0
341.782776	257.0
361.704803	11.0
397.6474	257.0
450.216095	246.0
450.896179	246.0
474.297241	246.0
480.116119	246.0
485.873535	11.0
486.635468	246.0
493.020905	251.0
517.573669	257.0
536.509827	257.0
537.485229	257.0
571.010803	246.0
596.555847	257.0
630.065247	257.0
633.982117	11.0
641.533997	257.0
647.035461	11.0
737.348633	257.0
752.316406	246.0
866.010559	11.0
878.162354	257.0
965.556335	246.0
998.015381	11.0
1037.051392	11.0
1046.11438	257.0
1126.94519	257.0
1155.019775	11.0
1163.233032	246.0
1193.554077	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211636
PEPMASS=187.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-bromophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=C(Br)C(N)=C1
INCHI=InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
INCHIAUX=JJNOHJJIVAVDLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211636
SCANS=153
107.035927	218.101074
107.061989	106.71888
108.044731	20187.044922
109.052353	39935.632812
109.066971	114.140564
109.884712	35.52182
116.932983	150.659164
142.949142	253.455688
157.087189	100.287552
187.970673	38590.472656
188.06778	138.685806
189.967377	2282.06958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211637
PEPMASS=163.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211637
SCANS=154
103.022888	3334.897217
103.02861	7496.724121
111.05484	29453.384766
111.06855	871.602173
116.030907	16613.769531
123.03582	17300.904297
123.044235	1199.474121
141.207184	38.093231
143.011856	935.898682
143.023178	1211.11145
143.029037	2306.739258
143.04126	587340.3125
143.052521	12485.291016
143.063019	1708.454224
143.069244	736.55658
143.642105	22.346878
143.673141	283.354126
143.714233	67.907913
143.755768	361.620605
143.943344	301.544861
143.991745	164.485336
144.013031	365.38031
144.0354	1175.775391
144.061264	484.508331
144.095581	110.728363
144.324188	220.757248
144.873367	111.746323
163.033707	1158.304199
163.047363	130552.25
163.060394	4086.772705
163.072189	774.527222
164.045166	1784.36499
188.549179	75.213104
961.695007	91.325027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211638
PEPMASS=140.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(Methylthio) aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1SC
INCHI=InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=WBRPQQSADOCKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211638
SCANS=155
108.001923	586.594299
124.021202	7435.373535
125.029259	30209.792969
139.085068	565.381348
140.05275	10218.538086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211639
PEPMASS=268.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oleylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC\C=C/CCCCCCCCN
INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-
INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211639
SCANS=156
111.116982	345.180573
125.131844	117.619148
268.299805	7848.435059
268.333862	26.064211
268.353821	47.980091
270.310822	13.90383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211640
PEPMASS=262.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211640
SCANS=157
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263.082611	126.453712
263.210358	120.627861
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263.511902	103.221939
263.524414	101.89045
264.300537	111.029198
264.723724	115.832779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211641
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tert-Butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)(C)C)C=C1
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INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211641
SCANS=158
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102.045845	446.522858
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211642
PEPMASS=489.406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_4-amino-1-methylpiperidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AYQBDACFTCDQRS-LOMKPEHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211642
SCANS=159
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493.613525	31.420111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211643
PEPMASS=500.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_1-(3-aminopropyl)imidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GNZZTPXDWIYYFG-RLXCTFRUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211643
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503.399231	43.742229
503.982574	20.832762
504.361664	20.635113
504.590698	24.851013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211644
PEPMASS=472.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_3-amino-1-propanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GASVPVKIBWHOFI-MEADAHRTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211644
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_(1R,2R)-2-Aminocyclopentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=KFIFIKXRELQGKY-CCJYSBQQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211648
SCANS=165
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300.231079	52.709682
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308.244781	90.086594
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319.238556	235.847809
319.246094	68.276611
326.249939	93.668312
335.241516	64.360962
337.253326	1144.567871
342.271179	49.793594
342.282288	243.104904
354.280334	40.337307
355.262909	512.266968
366.274384	54.094685
366.285004	77.182068
372.286438	80.581429
385.292419	84.733627
410.335938	275.085724
422.341736	12566.493164
422.391022	68.079964
424.322662	51.327206
424.341339	109.333694
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440.324188	163.032181
440.351837	28579.998047
441.420654	51.218086
458.342041	109.205765
458.362762	18665.068359
458.387817	234.378876
458.40744	68.707565
476.373871	22385.957031
476.394989	429.46701
477.409698	43.628845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211649
PEPMASS=498.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_(1R,2R)-2-Aminocyclopentanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1CCC[C@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=KFIFIKXRELQGKY-CCJYSBQQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211649
SCANS=166
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524.37323	16543.048828
524.445129	88.762909
525.414001	30.563114
525.954163	47.603184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211650
PEPMASS=446.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(C)(C)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO4/c1-17(6-9-25(33)29-26(2,3)16-30)20-7-8-21-19-15-24(32)23-14-18(31)10-12-28(23,5)22(19)11-13-27(20,21)4/h17-24,30-32H,6-16H2,1-5H3,(H,29,33)/t17-,18-,19+,20-,21+,22+,23?,24+,27-,28-/m1/s1
INCHIAUX=DJMXKJGBBQKSCR-JTCYUUAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211650
SCANS=167
102.540108	47.0
115.01033	20.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211651
PEPMASS=464.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DJMXKJGBBQKSCR-JTCYUUAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211651
SCANS=168
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211652
PEPMASS=486.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-amino-2-methyl-1-propanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DJMXKJGBBQKSCR-JTCYUUAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211652
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260.200806	1792.735352
262.216125	4353.39209
264.233704	1534.391602
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278.242249	674.452515
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288.231903	1407.668701
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298.264404	387.461334
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314.249054	748.954895
315.25473	347.067322
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344.295349	1014.92572
356.293152	225.239761
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406.348816	200.71167
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442.351868	381.57016
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442.391846	3492.425049
442.549957	211.295471
460.378998	113139.695312
460.405182	3262.576416
462.267395	388.736176
462.410309	193.603912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211653
PEPMASS=462.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-aminomethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=BZJWNIDRCUAFMO-NBLHSJNYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211653
SCANS=170
112.076187	1181.382568
149.131866	415.575592
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234.180344	273.169586
321.252441	390.473999
424.356567	15416.143555
442.366333	39720.578125
460.377533	57469.863281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211654
PEPMASS=524.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_cis-1-amino-2-indanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H49NO4/c1-19(8-11-30(38)34-31-22-7-5-4-6-20(22)16-29(31)37)24-9-10-25-23-18-28(36)27-17-21(35)12-14-33(27,3)26(23)13-15-32(24,25)2/h4-7,19,21,23-29,31,35-37H,8-18H2,1-3H3,(H,34,38)/t19-,21-,23+,24-,25+,26+,27?,28+,29+,31-,32-,33-/m1/s1
INCHIAUX=DYZIJZBSDQGIJE-FNSFOAJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211654
SCANS=171
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740.046387	62.0
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762.048889	62.0
763.957764	62.0
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775.732544	62.0
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882.934753	62.0
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910.665039	62.0
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955.121277	62.0
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1047.272949	62.0
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1067.312256	62.0
1071.565063	62.0
1122.836426	62.0
1159.614746	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211655
PEPMASS=506.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_cis-1-amino-2-indanol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H49NO4/c1-19(8-11-30(38)34-31-22-7-5-4-6-20(22)16-29(31)37)24-9-10-25-23-18-28(36)27-17-21(35)12-14-33(27,3)26(23)13-15-32(24,25)2/h4-7,19,21,23-29,31,35-37H,8-18H2,1-3H3,(H,34,38)/t19-,21-,23+,24-,25+,26+,27?,28+,29+,31-,32-,33-/m1/s1
INCHIAUX=DYZIJZBSDQGIJE-FNSFOAJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211655
SCANS=172
107.085564	518.560059
109.102013	574.217468
119.085304	523.775513
123.080368	55.008083
133.101547	518.93689
135.117493	1080.920532
136.111908	5004.446777
147.11644	1177.145508
149.131622	559.414551
151.112106	932.415344
161.093994	336.043854
161.133148	1829.358765
161.151154	336.810242
163.152023	495.752869
175.113068	215.411469
175.147614	840.438049
178.124252	287.085815
189.124008	197.193222
189.161621	258.122009
190.122467	373.439941
203.144745	149.773666
213.163666	454.543121
218.154175	1026.505859
227.177765	771.104309
229.191193	89.636253
339.267212	5912.745605
474.373047	18932.019531
476.699158	228.291763
477.448181	199.606232
492.383057	11322.144531
492.418915	198.13356
510.393524	1284.620972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211656
PEPMASS=460.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-cyclopropylethanamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCC1CC1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=KVZRRNYUEKXEED-BJIGQWJDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211656
SCANS=173
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147.116913	167.861786
161.132431	518.693604
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187.146393	198.137054
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243.176041	220.002411
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339.26709	250.317093
606.54187	35.031536
606.561401	8027.95752
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610.225159	37.179382
624.572266	7957.621094
642.582031	10124.663086
644.607788	159.952225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211657
PEPMASS=125.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-amino-2-methoxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncccc1N
INCHI=InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
INCHIAUX=YXFAOWYMDGUFIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211657
SCANS=174
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211658
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CN=C(N)S1)OC
INCHI=InChI=1S/C5H6N2O2S/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3,(H2,6,7)
INCHIAUX=UJNNCGWBDJHCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211658
SCANS=175
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1032.020264	40.868683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211659
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211659
SCANS=176
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229.962234	70.672707
230.491714	37.808681
230.941269	7899.681152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211660
PEPMASS=187.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-bromophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=C(Br)C(N)=C1
INCHI=InChI=1S/C6H6BrNO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H,8H2
INCHIAUX=JJNOHJJIVAVDLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211660
SCANS=177
100.024605	53.177395
107.035469	371.618683
107.040596	41.633831
108.044594	25260.875
108.649086	30.552067
108.854691	32.513111
108.979973	66.001335
108.995659	41.998135
109.043221	456.972778
109.052429	64747.988281
109.066154	1370.250244
109.157059	28.234467
109.162834	36.444065
109.957458	43.663242
109.973389	17.023172
110.049225	114.44368
110.634056	58.123089
116.933502	582.270569
122.954971	222.328949
142.94902	390.505432
183.817505	38.645412
186.963211	132.207504
187.970551	52551.519531
187.979507	1244.799316
187.990891	268.403137
188.002823	34.662792
188.786453	24.566595
188.962692	214.183624
189.078079	17.864357
189.180511	117.877159
189.191452	18.225254
189.378265	23.953062
189.828247	17.83548
189.974503	74.258751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211661
PEPMASS=163.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211661
SCANS=178
103.028076	7355.866211
111.055099	37935.265625
111.060905	1307.997437
116.030769	14626.474609
123.035713	20589.609375
123.046219	1725.044556
143.000504	789.405579
143.041214	635322.75
143.052475	4580.270508
143.062073	324.90387
143.205612	896.207458
143.996078	662.997681
144.036819	2707.305908
144.089478	277.475983
144.580139	27.723057
145.008804	75.320358
163.047729	132960.484375
163.057755	3644.08252
163.06456	1038.147949
163.075821	298.323364
164.345673	87.296875
164.727921	244.536819
236.770203	167.310287
444.48938	100.720192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211662
PEPMASS=140.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(Methylthio) aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1SC
INCHI=InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=WBRPQQSADOCKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211662
SCANS=179
106.064644	2522.903564
108.002403	2092.003662
109.013557	664.97821
110.005577	663.86853
120.952621	15.302623
124.021126	16337.099609
125.02916	64173.695312
125.036942	692.775085
125.046677	497.901062
126.128616	63.352184
140.05275	21241.949219
293.923462	23.462864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211663
PEPMASS=150.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tert-Butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)(C)C)C=C1
INCHI=InChI=1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
INCHIAUX=WRDWWAVNELMWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211663
SCANS=180
101.699554	43.260765
102.046669	1174.894287
103.054497	10605.297852
103.062393	510.742157
104.049026	977.138367
104.053223	50.876919
104.069267	516.309326
105.04454	321.975159
105.069916	14818.772461
105.078972	876.362854
105.084343	163.133286
105.871643	14.631629
105.963722	171.56752
106.023674	63.44437
106.038315	35.940723
106.053459	58.724373
106.06517	114377.257812
106.075607	1206.971924
106.210388	11.654825
106.250832	114.281334
106.485359	13.104706
106.498856	30.165667
106.750595	16.121861
106.816658	10.335467
106.824692	111.77919
106.862411	22.146358
107.051468	85.084084
107.062164	373.315826
107.180412	118.481056
107.431145	35.228279
107.473869	69.025589
107.665009	22.80209
108.080994	17.055843
115.054367	17442.707031
115.067612	1011.280457
116.058441	49.745914
116.069443	53.990696
117.056038	1137.374512
117.059998	82.124931
117.069931	10527.260742
117.080078	508.954193
117.995605	39.594135
118.065102	13366.342773
118.074089	467.255859
118.076973	1361.760742
118.083565	45.620567
118.870102	10.789782
119.065681	18.690659
119.072906	20708.289062
119.081902	261.206879
119.087128	352.997467
119.808212	12.648067
120.045807	22.477503
120.072533	47.585312
120.086708	342.587433
127.05323	27.094515
129.071075	76.289803
131.084488	723.779785
132.080505	1537.695923
132.09108	33.16423
133.101791	352.059387
133.944138	33.74802
134.069519	22.096176
134.078674	467.880402
134.086807	449.978119
134.096497	154315.0
134.105896	1622.791626
134.116043	2373.927002
134.138443	189.35141
134.43512	10.249159
134.744156	15.026241
134.768478	94.640427
134.839523	18.379307
134.867294	14.25972
134.880936	10.541998
134.924957	40.092598
134.940643	42.194954
135.005951	16.975241
135.080536	11.188629
135.143021	234.987701
150.090408	12.076239
150.127533	115747.632812
150.142517	1463.572144
150.208908	47.128761
150.223618	15.765398
150.793243	150.935181
151.031647	76.534546
151.06369	160.150421
151.085922	44.262989
151.139496	268.136993
151.427094	30.017687
151.472946	34.246944
151.572342	35.233959
205.178619	38.038826
229.423309	30.604738
1007.186035	65.129562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211664
PEPMASS=474.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_3,5-Diamino-1,2,4-triazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1n[nH]c(N)n1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H43N5O3/c1-14(4-9-22(34)28-24-29-23(27)30-31-24)18-7-8-19-17-6-5-15-12-16(32)10-11-25(15,2)20(17)13-21(33)26(18,19)3/h14-21,32-33H,4-13H2,1-3H3,(H4,27,28,29,30,31,34)/t14-,15-,16-,17+,18-,19+,20+,21+,25+,26-/m1/s1
INCHIAUX=HKUJGKVAMRHZGR-CGSCHUSASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211664
SCANS=181
100.061928	3931.562256
100.070267	63.317314
100.081619	10.711729
100.369728	11.504155
101.058693	66.186432
107.085014	65.461037
109.100647	140.003098
119.085304	31.609549
120.089615	39.729881
121.100418	50.845158
125.095863	28.22999
126.03875	39.725552
131.087357	33.807598
133.102066	56.750004
135.116943	80.444717
138.077148	34.783501
142.071152	44.652245
147.117569	118.516296
149.13353	60.407055
154.073837	124.984291
154.080078	15.042747
159.116608	35.427315
161.132965	111.71656
175.147522	36.003403
180.089752	15.792914
182.102829	93.001816
187.147705	38.423763
189.125488	34.756695
189.164093	23.941072
196.117523	33.439903
213.16333	23.82539
215.177322	49.478626
225.163864	19.628443
227.183121	28.986807
229.154572	11.846517
229.16571	20.889252
229.196518	33.534576
231.17514	40.521355
243.174164	44.519073
295.242462	26.871643
321.250702	50.232841
339.269257	78.429604
357.276733	46.318565
420.313751	109.19043
438.314636	72.695534
438.323853	671.440613
456.334076	2005.588501
456.342224	10.81883
457.339569	183.387451
474.343872	8838.198242
474.364777	177.860443
474.374939	31.251795
474.38974	24.765528
475.324463	31.209562
475.329376	24.938974
475.414642	13.639835
475.750519	14.490113
476.124481	15.011372
476.571289	13.267605
477.147491	11.109309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211665
PEPMASS=268.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oleylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC\C=C/CCCCCCCCN
INCHI=InChI=1S/C18H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-19H2,1H3/b10-9-
INCHIAUX=QGLWBTPVKHMVHM-KTKRTIGZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211665
SCANS=182
107.210693	52.0
111.116028	103.0
206.034409	53.0
245.274704	52.0
256.41806	52.0
268.145782	48.0
268.299255	3159.0
269.162628	12.0
280.382904	52.0
287.09198	52.0
289.235535	52.0
295.314514	133.0
400.835968	52.0
440.261108	52.0
480.804749	52.0
496.147034	52.0
567.637634	52.0
605.905701	52.0
615.578125	52.0
750.233215	52.0
754.42041	11.0
812.617126	52.0
825.616699	52.0
945.245178	52.0
1037.63855	52.0
1185.25647	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211666
PEPMASS=262.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211666
SCANS=183
105.070358	6194.905762
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106.065933	1661.253662
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107.085243	973.044006
108.081032	98.477364
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117.070251	1331.670898
118.08017	186.652634
119.085381	6769.40918
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120.081619	1314.444336
120.088364	1508.46106
121.101784	1154.593018
122.096352	128.301804
122.103294	118.814568
123.11544	269.563477
129.072311	547.033997
131.086044	5729.419434
132.081299	1189.407349
132.093094	2864.357666
132.105713	70.260979
133.101013	7491.678223
134.096039	10233.794922
134.111755	185.566742
135.117477	750.237793
143.086319	440.114105
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147.105118	109.804802
147.117004	21571.613281
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148.112259	2122.802246
149.110947	296.407562
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174.127686	6414.351074
174.148514	125.063293
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176.143204	2243.987549
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245.22644	1303.106201
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261.135315	78.003609
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262.102264	247.932693
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262.186615	491.086365
262.198547	279.998138
262.207062	535.008911
262.223053	761.445374
262.229706	440.848358
262.252899	1395858.25
262.272858	113429.3125
262.497528	400.877747
262.723145	2641.647217
262.733276	3699.710205
262.947998	154.985596
263.123901	105.622002
263.177429	328.628296
263.228546	243.292969
263.245941	391.387451
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263.564758	78.484695
263.595154	154.156067
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263.702179	92.926056
263.775024	69.93734
264.130829	139.627029
264.3685	130.848434
264.489807	117.29081
264.72467	79.615105
264.78949	80.394096
264.863617	196.189331
264.958771	117.448105
265.344391	137.774094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211667
PEPMASS=500.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_1-(3-aminopropyl)imidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCCn1ccnc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H49N3O3/c1-20(5-10-28(36)32-13-4-15-33-16-14-31-19-33)24-8-9-25-23-7-6-21-17-22(34)11-12-29(21,2)26(23)18-27(35)30(24,25)3/h14,16,19-27,34-35H,4-13,15,17-18H2,1-3H3,(H,32,36)/t20-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
INCHIAUX=YQSCNNNFDWETBE-KJJSHBOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211667
SCANS=184
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105.07	23.98246
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119.085258	44.940132
121.100426	110.327835
122.104836	42.837181
126.100861	137.452118
131.086395	33.394562
133.101654	66.237274
135.11853	29.669508
140.106308	161.085251
140.111511	27.232138
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149.131912	60.795628
159.117401	67.36367
161.133224	52.636326
166.12117	48.580662
168.138824	53.802094
173.1315	46.486824
175.150391	62.608551
185.131546	23.447489
215.177261	52.866634
396.317596	41.960541
396.325806	145.222824
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397.329468	63.612347
414.33606	1222.877686
432.348206	2028.223633
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482.373566	1909.696533
483.373505	110.751297
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500.125549	29.018585
500.163544	35.64782
500.26947	29.401718
500.286102	42.008793
500.295258	69.673454
500.305634	54.708458
500.327759	57.155331
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504.044189	22.976397
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016211669
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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460.404175	2645.740967
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460.566071	316.046234
461.759644	126.304993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211672
PEPMASS=524.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_cis-1-amino-2-indanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016211672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211672
SCANS=189
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590.509705	25.860104
591.170166	44.213356
591.987671	25.150673
783.371521	18.430712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211673
PEPMASS=424.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_cyclopentylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BRQHBMUIDOWNEN-FKKYTCBOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211673
SCANS=190
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356.202606	1335.882812
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358.220428	862.437744
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384.2341	758.609131
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386.246246	267.233459
448.30423	1544.665527
465.947021	15.693202
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468.228973	49.613598
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484.322449	31013.835938
484.379181	32.595703
502.332886	10510.191406
502.379089	79.315742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211674
PEPMASS=502.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_2-Amino-4-fluorophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1cc(F)ccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=DDUPCKMOTLNPDR-JVUADKRWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211674
SCANS=191
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922.74353	76.380585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211675
PEPMASS=533.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_Methyl 2-aminothiazole-5-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cnc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)s1
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INCHIAUX=JIFUCLUPCOTHHV-XXLISTBLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211675
SCANS=192
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211676
PEPMASS=522.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_1,2,3,4-tetrahydro-1-naphthylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC1CCCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=ZVGRIXZXEMQYEE-AUILQFMESA-N
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016211676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211676
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524.388855	382.707214
524.40979	19745.617188
526.076477	58.53532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211677
PEPMASS=257.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211677
SCANS=194
103.076645	27.954233
117.089516	32.352116
201.188797	25.269787
256.264862	256.951141
257.247955	57.600567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211678
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211678
SCANS=195
108.04467	21102.597656
108.053558	2481.726318
108.057922	13.050015
110.060661	101.676292
111.99617	104.438065
126.011017	371.5289
126.054596	2221.398438
127.018204	151.269928
128.026779	7850.479004
128.040436	60.227718
136.039001	74909.546875
136.048859	3656.418457
136.679001	15.669538
154.006058	594.613403
154.049088	3110.104004
172.016327	67881.382812
172.026535	2096.326172
172.032791	94.076759
173.014145	1007.832031
173.182404	22.720543
514.547668	193.251663
525.031982	328.92392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211679
PEPMASS=367.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_2-hydroxy-nicotinic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCCCO)C(=O)c1cccnc1O
INCHI=InChI=1S/C18H26N2O6/c1-3-12(2)15(18(25)26)20(14(22)9-5-4-6-11-21)17(24)13-8-7-10-19-16(13)23/h7-8,10,12,15,21H,3-6,9,11H2,1-2H3,(H,19,23)(H,25,26)/t12-,15-/m1/s1
INCHIAUX=GKWDZDHCFUDVBM-IUODEOHRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211679
SCANS=196
108.044052	101.747124
112.038994	870.927429
115.076317	35.121479
116.105507	39.801758
121.039871	1641.109741
121.048889	54.418888
122.023582	5677.026855
122.048172	25.868879
126.054665	63.695347
139.01445	46.999569
139.039993	29.014174
139.0504	21095.853516
139.061417	224.085495
139.067825	173.303711
139.105209	13.388279
139.886078	11.015387
140.021667	10.152094
140.035202	1402.095825
140.046112	72.838982
148.076523	94.253311
151.0466	60.354801
151.051483	864.339111
154.018402	18.64119
176.068222	18.096146
189.102509	2631.779053
189.115402	55.764931
191.590805	30.611549
207.11319	13234.019531
207.132812	74.597672
207.148499	52.210934
235.108261	142.821579
236.094025	66.804497
237.09552	75.499924
253.118134	5834.702148
254.308701	15.463711
321.181335	643.86499
327.125	20.81391
367.186249	36653.269531
367.207336	353.834656
367.233948	23.412033
367.340393	14.795621
367.615723	18.787472
367.727966	22.687885
367.864777	22.757261
368.04364	23.438042
368.228363	36.58691
368.404236	15.223116
368.415588	13.992159
368.740875	15.195074
368.788055	16.001814
368.843536	44.143887
368.8591	23.913689
368.974518	12.89229
369.233429	40.646614
369.488129	13.659142
370.605988	30.770832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211680
PEPMASS=583.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_abscisic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)Cc1ccc(C(C)=O)c([N+](=O)[O-])c1
INCHI=InChI=1S/C31H38N2O9/c1-8-19(3)28(29(38)39)32(27(37)16-22-9-10-24(21(5)34)25(15-22)33(41)42)26(36)13-18(2)11-12-31(40)20(4)14-23(35)17-30(31,6)7/h9-15,19,28,40H,8,16-17H2,1-7H3,(H,38,39)/b12-11?,18-13-/t19-,28-,31?/m1/s1
INCHIAUX=YOQWYQHZGZARKN-PZOCFAGISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211680
SCANS=197
154.083862	107.0
157.090988	13.0
163.0466	535.0
177.794617	13.0
188.80809	13.0
193.118408	112.0
209.9758	13.0
259.839813	13.0
276.130829	1732.194214
277.086884	116.0
277.194092	15.0
277.85083	34.0
278.135315	234.0
283.02951	13.0
298.073822	30.0
298.114502	182.0
312.121521	91.0
327.191193	13.0
330.128418	470.120697
339.880188	13.0
341.689392	13.0
351.016296	128.0
367.194244	102.0
416.41684	13.0
429.986572	13.0
439.104523	79.0
445.181091	119.0
448.221741	113.0
457.022888	78.0
473.18927	123.0
489.827789	13.0
500.170837	13.0
510.210388	13.0
511.786743	13.0
519.346985	13.0
526.162598	152.0
534.183594	13.0
566.238831	128.0
583.158936	108.0
608.862671	13.0
649.129761	13.0
695.217346	13.0
811.846436	13.0
853.740845	13.0
927.615417	13.0
951.493286	13.0
1033.472778	13.0
1056.788208	13.0
1075.722534	13.0
1089.924683	14.0
1173.669067	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211681
PEPMASS=366.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_4-fluoro-2-methylbenzoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccc(F)cc1C)C(=O)C(C)C(C)C
INCHI=InChI=1S/C20H28FNO4/c1-7-12(4)17(20(25)26)22(18(23)14(6)11(2)3)19(24)16-9-8-15(21)10-13(16)5/h8-12,14,17H,7H2,1-6H3,(H,25,26)/t12-,14?,17-/m1/s1
INCHIAUX=IHBAZPHCYLGDJA-ZYFOBHMOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211681
SCANS=198
121.039322	1240.309937
121.047318	76.001373
162.112778	64.738571
206.127106	222.584
235.106461	245.594193
274.189636	279.522125
309.165558	21.391962
320.19635	3165.586914
325.14325	16.358273
366.202393	5066.17334
366.225281	21.923803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211682
PEPMASS=360.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCCCO)C(=O)CCCCCO
INCHI=InChI=1S/C18H33NO6/c1-3-14(2)17(18(24)25)19(15(22)10-6-4-8-12-20)16(23)11-7-5-9-13-21/h14,17,20-21H,3-13H2,1-2H3,(H,24,25)/t14-,17-/m1/s1
INCHIAUX=NHCQVGSKWGOANC-RHSMWYFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211682
SCANS=199
102.058449	45.007309
114.053894	26.484756
114.063637	39.477932
115.075256	442.879578
130.085983	36.058067
132.102066	3627.658936
132.117538	138.136353
182.153931	549.819702
200.127274	80.443642
200.164276	765.965088
224.106003	20.083935
227.139038	22.836998
228.160004	3405.669434
246.169922	2426.545166
270.146057	241.52475
270.1539	17.463585
314.232208	192.143433
342.226898	128.242767
360.239105	184.873596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211683
PEPMASS=444.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-fluoro-2-methylbenzoic-acid_4-hydroxy-3-methoxycinnamic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)C=Cc1ccc(O)c(OC)c1)C(=O)c1ccc(F)cc1C
INCHI=InChI=1S/C24H26FNO6/c1-5-14(2)22(24(30)31)26(23(29)18-9-8-17(25)12-15(18)3)21(28)11-7-16-6-10-19(27)20(13-16)32-4/h6-14,22,27H,5H2,1-4H3,(H,30,31)/t14-,22-/m1/s1
INCHIAUX=SFBQMARQUYPXMT-JLCFBVMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211683
SCANS=200
102.127861	56.395969
133.064087	115.021713
380.142914	97.10965
408.133881	105.873787
426.153778	40.776943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211684
PEPMASS=403.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)C(C)CCCN(C(=O)CO)C(=O)OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C19H34N2O7/c1-7-12(2)15(17(25)26)20-16(24)13(3)9-8-10-21(14(23)11-22)18(27)28-19(4,5)6/h12-13,15,22H,7-11H2,1-6H3,(H,20,24)(H,25,26)/t12-,13?,15-/m1/s1
INCHIAUX=WNICECRZSWPNAY-ILWWEHDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211684
SCANS=201
102.12822	1066.468018
115.076233	148.611832
130.085587	54.992218
132.101486	666.624756
132.111572	71.69313
171.138885	92.099709
182.154648	309.725067
199.090576	29.66839
200.1633	23.789848
228.159027	2205.537109
228.167221	103.283264
228.186798	18.03944
244.148911	42.716286
246.169876	529.28595
357.23996	490.243744
358.252167	36.769428
385.234406	49.089149
403.240021	109.99572
404.123047	21.686043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211685
PEPMASS=453.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cyclohexanecarboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)C1CCCCC1)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1
INCHI=InChI=1S/C24H40N2O6/c1-6-16(2)19(22(29)30)26(20(27)17-11-8-7-9-12-17)21(28)18-13-10-14-25(15-18)23(31)32-24(3,4)5/h16-19H,6-15H2,1-5H3,(H,29,30)/t16-,18?,19-/m1/s1
INCHIAUX=CAKYGZRMCREITR-LPZUGFHBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211685
SCANS=202
102.127281	65.263573
111.080032	126.294609
124.039764	135.091583
132.101501	334.99472
166.122864	1779.609009
166.132431	68.139351
167.121368	22.211586
194.10965	15.947023
194.118668	536.968933
196.169281	57.286182
208.133545	59.555008
212.128693	47.974747
214.179672	112.323288
242.175659	146.414932
249.091583	67.399437
260.184204	400.689758
322.200378	544.12738
340.204559	38.011585
340.213257	50.485146
407.289795	258.825867
407.293976	363.587311
435.285492	225.112793
453.296661	1323.929443
455.320709	20.912035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211686
PEPMASS=428.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_3,5-dimethyl-benzoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1cc(C)cc(C)c1)C(=O)c1cc(OC)ccc1OC
INCHI=InChI=1S/C24H29NO6/c1-7-16(4)21(24(28)29)25(22(26)17-11-14(2)10-15(3)12-17)23(27)19-13-18(30-5)8-9-20(19)31-6/h8-13,16,21H,7H2,1-6H3,(H,28,29)/t16-,21-/m1/s1
INCHIAUX=JZDVQJMTSNWGBB-IIBYNOLFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211686
SCANS=203
105.067978	96.505417
150.091141	42.031433
171.080124	159.649307
188.145218	27.224728
234.151123	71.860092
256.1698	61.264519
262.142548	46.209206
302.176178	458.878479
389.150757	105.010284
427.263885	23.790483
428.203094	218.788696
428.209961	244.268204
428.268677	50.111221
429.219971	24.297707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211687
PEPMASS=526.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_4-methoxy-2-methylbenzoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)c1ccc(OC)cc1C
INCHI=InChI=1S/C30H39NO7/c1-9-19(3)26(28(35)36)31(27(34)24-11-10-23(38-8)15-20(24)4)25(33)14-18(2)12-13-30(37)21(5)16-22(32)17-29(30,6)7/h10-16,19,26,37H,9,17H2,1-8H3,(H,35,36)/b13-12?,18-14-/t19-,26-,30?/m1/s1
INCHIAUX=OCRQUVMPIJAHAU-ZZBVLHBTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211687
SCANS=204
133.086853	140.149231
165.053589	232.994125
335.161133	687.609314
349.164917	113.781731
367.182983	352.464325
367.195526	226.300934
369.204376	121.006905
395.180664	15916.354492
466.252167	108.390862
480.27002	1454.823608
508.265747	143.850769
526.27594	9977.954102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211688
PEPMASS=528.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1
INCHI=InChI=1S/C29H41N3O6/c1-6-19(2)25(27(35)36)32(24(33)15-9-11-20-17-30-23-14-8-7-13-22(20)23)26(34)21-12-10-16-31(18-21)28(37)38-29(3,4)5/h7-8,13-14,17,19,21,25,30H,6,9-12,15-16,18H2,1-5H3,(H,35,36)/t19-,21?,25-/m1/s1
INCHIAUX=PXJDKZLOABFJQG-JORLQRLNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211688
SCANS=205
128.04924	318.177612
129.090057	226.295685
132.101959	1123.88147
146.059967	118.892708
154.081421	27.025154
155.060165	1075.179199
156.044281	363.652985
173.071075	2951.379639
196.167206	601.697632
224.16423	190.728439
241.133453	6679.254395
242.173859	300.410797
269.128693	3104.111328
287.141815	99.729469
369.215607	134.319809
397.211395	987.746155
397.230469	150.483063
415.221466	903.204529
482.299713	2155.663086
510.297455	1032.318237
527.2052	34.868584
527.255676	34.639629
528.190125	95.434807
528.307129	20956.632812
528.340576	166.259995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211689
PEPMASS=428.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_O-acetyl-mandelic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccccc1O)C(=O)C(OC(C)=O)c1ccccc1
INCHI=InChI=1S/C23H25NO7/c1-4-14(2)19(23(29)30)24(21(27)17-12-8-9-13-18(17)26)22(28)20(31-15(3)25)16-10-6-5-7-11-16/h5-14,19-20,26H,4H2,1-3H3,(H,29,30)/t14-,19-,20?/m1/s1
INCHIAUX=BYYQHXAXRYWENC-ROUURWLGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211689
SCANS=206
105.069687	1167.0
110.058914	90.0
112.074936	306.0
115.075981	94.0
123.081444	191.0
131.395142	80.0
133.049408	83.0
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143.085236	68.0
155.085617	83.0
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170.097672	75.0
174.131561	133.0
180.080414	133.0
183.075058	195.0
185.152878	26.0
191.593613	49.0
198.13118	197.0
202.11763	135.0
202.123566	131.0
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216.142471	95.0
224.105667	242.0
226.100311	120.0
226.119003	393.950928
233.063217	11.0
238.124573	198.0
244.136108	516.62384
245.306793	69.0
248.09433	78.0
248.116608	91.0
255.10701	108.0
272.167358	320.018188
272.188477	78.0
283.1828	100.0
285.075684	60.0
297.233826	78.0
316.153656	365.0
331.183441	67.0
338.126312	229.794708
338.138794	797.11261
338.146912	139.092682
338.159546	113.0
342.82547	39.0
358.194183	85.0
369.273804	99.0
373.347351	99.0
384.181519	126.0
387.539551	13.0
427.141602	70.0
427.217407	2371.085693
427.263947	131.0
427.30127	270.0
427.475983	46.0
428.153259	183.0
428.168457	751.0
428.213043	231.0
428.307007	325.0
428.515747	29.0
429.198761	96.0
429.244324	99.0
429.269318	157.5
429.293152	74.0
429.358215	87.0
430.328583	50.0
431.189148	28.0
431.75354	20.0
432.011383	48.0
739.012146	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211690
PEPMASS=538.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_thianaphthene-2-carboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)C(=O)c1cc2ccccc2s1
INCHI=InChI=1S/C30H35NO6S/c1-7-19(3)26(28(35)36)31(27(34)24-16-21-10-8-9-11-23(21)38-24)25(33)14-18(2)12-13-30(37)20(4)15-22(32)17-29(30,5)6/h8-16,19,26,37H,7,17H2,1-6H3,(H,35,36)/b13-12?,18-14-/t19-,26-,30?/m1/s1
INCHIAUX=HRTGBFPDFFIKKR-ZZBVLHBTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211690
SCANS=207
102.126991	158.0
105.032898	105.0
105.071533	101.0
107.049881	341.0
123.091232	909.00293
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139.113434	111.0
199.056351	117.0
227.199799	74.0
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239.083893	86.0
265.114532	123.0
268.081543	91.0
272.569519	11.0
276.206543	109.0
287.105255	103.0
300.124573	101.0
305.59375	11.0
311.195465	77.0
348.097473	96.0
357.13974	147.0
375.249512	73.0
376.156708	97.0
384.164429	93.0
447.998962	23.0
448.187012	269.0
474.187408	84.0
474.341309	94.0
479.169189	237.0
491.361908	114.0
493.247192	118.0
495.136078	55.0
519.318359	96.0
534.241699	96.0
535.211365	106.0
535.233154	106.0
535.327637	112.0
535.360229	257.0
535.396667	70.0
535.451233	107.0
536.224609	2306.0
536.29834	114.0
536.418396	43.0
537.172852	183.0
537.205994	49.0
537.220337	140.0
537.232483	208.0
537.382751	71.0
538.122131	78.0
538.218506	441.383575
538.253296	62.0
538.271484	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211691
PEPMASS=290.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_D-isoleucine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O
INCHI=InChI=1S/C12H21NO8/c1-3-5(2)7(12(20)21)13-11(19)10(18)9(17)8(16)6(15)4-14/h4-10,15-18H,3H2,1-2H3,(H,13,19)(H,20,21)/t5-,6+,7-,8-,9+,10+/m1/s1
INCHIAUX=CZWUWQKPIVSZPZ-BWTWBLBVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211691
SCANS=208
100.040016	34.394974
100.112366	305.533264
101.022903	55.20002
105.069237	28.762583
107.013069	33.418545
108.044403	77.923058
110.060249	67.019257
110.096542	93.978806
111.008293	50.354187
112.039368	428.453888
112.045906	15.536664
112.074936	12.857907
112.111519	25.742414
113.023087	157.129776
113.048058	16.776306
114.055161	97.617874
115.037552	101.180122
116.10685	62.235023
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122.024086	31.124489
122.095238	16.366817
122.099632	29.75234
123.006134	16.907433
123.068115	26.432556
124.039665	90.2612
125.026077	17.252234
126.053207	18.918406
126.092461	34.790329
126.100113	18.833033
127.062088	20.976553
128.06546	25.018927
128.10759	1110.880127
128.117706	21.860634
128.125641	17.33329
129.01796	13.054398
130.020004	22.293884
131.036316	24.811163
132.102127	174.547745
135.081619	15.640867
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140.031586	22.386942
140.072922	35.184372
140.106293	33.634129
141.019516	32.941525
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150.091995	44.902634
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152.107529	20.295721
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158.11705	43.507107
159.03093	21.69838
163.00209	28.382759
164.106415	49.303154
166.085037	16.202892
170.045029	103.090195
170.116882	39.065681
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175.049759	59.21664
176.057297	55.361637
180.101089	29.124231
182.115189	81.512024
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184.060776	43.008957
184.095428	13.032561
186.113815	50.346214
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207.027603	24.057831
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216.047821	37.037704
216.124756	79.642159
226.106888	917.837952
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236.052231	62.740978
244.118164	3109.369629
244.134827	10.640665
245.125	138.93956
254.103439	27.065849
262.117401	62.876091
262.128448	2826.226318
262.140289	105.891716
271.985046	58.881962
272.113434	3636.503906
272.124634	34.976906
272.128876	23.382589
290.12323	5545.391602
290.132599	89.780205
290.140137	46.799767
290.147186	30.031635
291.119781	57.891193
291.790741	15.06606
308.124725	59.765976
308.134216	2059.284424
564.080688	37.224205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211692
PEPMASS=330.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CZWUWQKPIVSZPZ-BWTWBLBVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211692
SCANS=209
112.039246	326.050537
112.076416	201.776169
113.023598	327.791412
113.060097	424.204193
115.03949	158.979645
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226.106476	1762.807861
244.114227	456.084015
254.102203	2310.847168
290.124054	260.979645
308.130707	166.909149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211693
PEPMASS=308.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O
INCHI=InChI=1S/C12H21NO8/c1-3-5(2)7(12(20)21)13-11(19)10(18)9(17)8(16)6(15)4-14/h4-10,15-18H,3H2,1-2H3,(H,13,19)(H,20,21)/t5-,6+,7-,8-,9+,10+/m1/s1
INCHIAUX=CZWUWQKPIVSZPZ-BWTWBLBVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211693
SCANS=210
102.126999	26.101454
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122.095108	38.660191
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208.096344	36.03339
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234.072098	78.152786
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403.207703	1373.549194
421.218201	5912.751953
421.27182	41.473221
422.214233	148.517685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211694
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IMNBRVKZOKCCNG-VXNVDRBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211694
SCANS=211
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192.11348	104279.828125
192.122589	622.401489
192.130997	865.086426
192.138245	34.990864
193.094879	34.704449
194.129669	1960.942383
220.108261	513.649109
238.103806	69.309563
238.118668	29313.150391
238.135757	1345.354614
1168.101318	129.893723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211695
PEPMASS=238.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-pyridazinecarboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OCASPOYMTAFMMV-VXNVDRBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211695
SCANS=212
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959.318909	12.0
989.439514	14.0
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1200.008179	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211697
PEPMASS=284.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LGLFJEYCOPBUOW-PRHODGIISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211697
SCANS=214
105.070412	90.597046
107.04921	1265.345947
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121.029396	229.322876
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246.148117	815.101929
292.141937	29.799147
292.154541	2058.032227
292.16449	35.500412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211698
PEPMASS=276.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1ccccc1F)C(=O)O
INCHI=InChI=1S/C13H16FNO3/c1-3-8(2)11(13(17)18)15-12(16)9-6-4-5-7-10(9)14/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)/t8-,11-/m1/s1
INCHIAUX=QHJYSXWNZSFMNK-LDYMZIIASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211698
SCANS=215
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253.127625	53.088028
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405.831635	50.960773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211699
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_4-phenylbenzoic-acid_D-isoleucine [M-H2O+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OLQUONWLNISBDF-IQGLISFBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211699
SCANS=216
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211700
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromo-3-nitrobenzoic-acid_D-isoleucine [M+H]+
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INCHIAUX=IRAIXFSVOTXQPI-RDDDGLTNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211700
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296.1492	831.863708
296.15686	71.655617
297.15329	166.476242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211701
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KEJVZAIXWXZDIC-MEBBXXQBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211701
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126.463829	11.159063
127.012291	2760.534912
127.019394	158.157959
129.10228	215.189377
132.015228	87.426537
141.00972	508.681305
143.026352	1662.214355
145.023392	84.362572
152.026672	61.815586
152.831833	34.437622
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152.933884	36.786934
152.965408	110.513695
152.977295	44.988056
152.986893	55.03471
152.99292	50.014481
153.010162	152029.109375
153.023972	3370.935059
153.032135	82.897919
153.284897	15.03978
153.369232	109.174881
153.377014	66.9217
153.389908	20.258507
153.557983	32.797821
153.592072	15.925561
153.61821	50.432358
153.645523	33.005547
153.676849	49.312641
153.703934	13.528605
153.716522	26.121592
153.790939	17.536533
153.818832	24.143446
153.825745	58.116905
153.888916	21.228146
153.922714	48.960854
153.944473	29.06492
153.955841	26.182518
153.965134	36.64764
154.059845	20.552349
154.119324	53.33453
154.152725	30.563992
154.20993	23.760736
154.271088	21.966494
154.327194	28.297459
154.399384	21.07169
154.43454	12.743912
154.459351	30.288279
154.474091	21.897924
154.497513	15.581882
154.504135	30.178015
154.540405	17.151394
154.924271	14.106624
155.006927	7952.920898
155.018112	358.750549
161.134842	44.3862
238.09906	793.043762
238.108643	24.818205
265.122192	86.919044
266.113678	105.575516
267.117249	48.866135
284.101105	106.040344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211702
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1ccc(OC)cc1C)C(=O)O
INCHI=InChI=1S/C15H21NO4/c1-5-9(2)13(15(18)19)16-14(17)12-7-6-11(20-4)8-10(12)3/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)/t9-,13-/m1/s1
INCHIAUX=BWAGTHUGLWBKJB-NOZJJQNGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211702
SCANS=219
101.074234	155.0
112.076599	50.0
117.792595	66.0
120.835938	13.0
132.099854	370.0
132.109039	105.0
132.848404	26.0
146.892059	13.0
156.0867	96.0
159.067627	112.0
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168.972504	180.183563
170.425568	14.0
170.885162	21.0
170.96344	1515.172485
170.975693	157.0
172.080109	122.0
172.21405	39.0
191.528397	13.0
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201.107635	687.0
205.1427	183.0
205.151703	15.0
207.000488	15.0
229.100021	160.0
245.373215	13.0
247.108887	769.0
247.128021	93.0
250.992172	106.0
253.209091	13.0
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271.616119	13.0
274.000122	100.0
283.973724	2516.888916
283.992126	135.0
285.723083	36.0
285.972412	1264.0
297.087616	138.0
311.96817	5335.515625
311.988373	67.0
312.032745	185.0
312.965637	156.0
313.972137	1572.366577
316.887177	69.0
330.209534	13.0
351.666901	13.0
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361.988159	84.0
378.044617	132.0
383.982849	82.0
397.061523	67.0
401.602966	13.0
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425.066681	139.0
441.170502	82.0
442.20694	73.0
444.065033	89.0
599.766357	13.0
623.631287	13.0
711.78009	13.0
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814.067566	13.0
839.391968	13.0
875.036804	13.0
889.779602	13.0
933.614014	11.0
935.760376	133.0
963.526489	13.0
986.73407	13.0
1055.379517	15.0
1092.269653	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211703
PEPMASS=318.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_D-isoleucine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1ccc(OC)cc1C)C(=O)O
INCHI=InChI=1S/C15H21NO4/c1-5-9(2)13(15(18)19)16-14(17)12-7-6-11(20-4)8-10(12)3/h6-9,13H,5H2,1-4H3,(H,16,17)(H,18,19)/t9-,13-/m1/s1
INCHIAUX=BWAGTHUGLWBKJB-NOZJJQNGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211703
SCANS=220
102.054764	1839.481079
102.065651	30.283482
102.128723	67.075058
112.075935	265.384552
112.085831	56.803474
114.128265	178.872406
116.07048	39.865604
130.086792	1305.363647
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132.101501	342.356812
158.117722	12529.634766
158.128021	15.638021
158.134232	139.312057
158.148911	33.465614
158.743149	33.203033
159.114929	82.150154
159.426147	19.170916
159.939301	14.183782
160.75174	12.160927
186.112854	3802.575928
186.12439	44.984589
225.161362	60.315578
226.106583	23.010447
245.187439	482.772705
245.193985	96.942986
271.201599	2048.265381
286.139526	22.926096
299.195892	3805.56665
300.064484	12.985574
300.202576	112.326927
370.092072	80.7006
412.278412	60.704388
412.284546	60.113358
431.202209	38.796753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211704
PEPMASS=306.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methylbenzoic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1c(C)cccc1Cl)C(=O)O
INCHI=InChI=1S/C14H18ClNO3/c1-4-8(2)12(14(18)19)16-13(17)11-9(3)6-5-7-10(11)15/h5-8,12H,4H2,1-3H3,(H,16,17)(H,18,19)/t8-,12-/m1/s1
INCHIAUX=XSNNDPKPBQLINC-PRHODGIISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211704
SCANS=221
102.043633	44.542717
103.038055	24.39633
103.054413	10683.489258
103.066071	132.864319
103.071281	26.982758
103.891602	36.978325
104.061783	41.131748
104.0718	52.638004
104.923347	27.830549
104.930771	32.484867
104.998886	26.52387
105.007607	36.084759
105.014099	37.003048
105.036751	31.869801
105.044861	208.062332
105.052238	43.063965
105.058044	68.221558
105.0625	25.368681
105.070061	92053.476562
105.082436	1298.81543
105.367508	84.223404
105.374039	52.669693
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105.81398	24.184406
105.874893	28.451204
105.999237	36.587803
106.052032	33.372623
106.063782	42.642166
107.076813	29.122768
112.584297	37.42897
115.075188	31.568218
118.041	107.029243
123.057663	24.996464
123.080467	6013.373047
123.089188	108.023872
123.094803	89.535225
132.081894	112.294136
132.092819	26.859371
132.605347	473.970581
132.868607	38.266037
132.885712	38.288139
132.912354	25.392891
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132.956436	40.881668
132.97612	59.535213
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132.988861	40.092445
132.996582	61.302235
133.005493	80.376656
133.012146	58.976723
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133.030655	104.468384
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133.065338	253194.109375
133.077896	11891.332031
133.087494	175.204575
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133.245773	26.293814
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133.677109	33.104309
133.68515	27.685238
133.711502	40.576904
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133.816772	26.289959
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134.003372	34.787659
134.012253	24.191114
134.029907	30.068481
134.037506	24.127996
134.049454	25.668404
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134.091049	58.282852
134.151077	26.335566
134.210632	25.569965
134.311234	29.867579
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151.021805	36.997505
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264.158508	384.323517
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583.158875	27.797976
690.619995	91.739769
776.790833	53.875187
951.396362	55.496723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211705
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211705
SCANS=222
108.079063	129.415771
119.050652	48.772526
129.100861	62.928707
131.04863	101.515938
172.022018	62.968872
188.103058	45.892963
188.108917	71.056534
191.014557	1034.038818
193.008652	51.218666
233.16774	49.968887
258.091431	20.246506
286.086914	27.00947
286.090149	26.107567
304.097351	8217.194336
304.123718	76.067169
305.092712	41.194981
305.253418	11.391371
306.089355	64.737801
322.10495	87.497787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211706
PEPMASS=465.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-thiazolidine-carboxylic-acid_2-bromophenylacetic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)Cc1ccccc1Br)C(=O)C1CSCN1
INCHI=InChI=1S/C18H23BrN2O4S/c1-3-11(2)16(18(24)25)21(17(23)14-9-26-10-20-14)15(22)8-12-6-4-5-7-13(12)19/h4-7,11,14,16,20H,3,8-10H2,1-2H3,(H,24,25)/t11-,14?,16-/m1/s1
INCHIAUX=SJTCTMJFHUFZEF-YTXUZFAGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211706
SCANS=223
206.019852	68.346008
231.017685	24.356525
244.020462	45.450748
319.101257	31.214783
345.081299	83.084427
345.094574	19.662603
391.123993	2829.821289
391.140381	122.581604
391.155365	13.821669
409.136932	31.652008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211707
PEPMASS=264.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=m-tolyacetic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)Cc1cccc(C)c1)C(=O)O
INCHI=InChI=1S/C15H21NO3/c1-4-11(3)14(15(18)19)16-13(17)9-12-7-5-6-10(2)8-12/h5-8,11,14H,4,9H2,1-3H3,(H,16,17)(H,18,19)/t11-,14-/m1/s1
INCHIAUX=CTYTYTPGOSLANV-BXUZGUMPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211707
SCANS=224
102.126274	60.480354
129.102249	45.242649
151.020721	31.641146
325.132751	225.521454
326.090546	54.392365
326.096954	210.627136
327.089844	13.254563
327.113312	20.655079
327.128387	93.752686
327.659027	19.585203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211708
PEPMASS=199.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211708
SCANS=225
107.049362	3027.312256
107.057098	96.595116
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138.091049	1038.50415
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143.051422	24.684088
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149.058701	33.744076
155.059158	47.358376
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161.060135	120.116898
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179.069	94.344002
184.096268	243.746674
190.08345	19.115948
199.101013	40.708889
246.148117	190.222992
249.102203	26.273092
250.108551	36.819778
274.179077	21.472904
292.150543	18.113855
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300.169556	20.120131
318.169495	2180.084229
318.184021	44.467205
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319.168365	18.980875
336.143738	60.964542
364.175598	7964.287109
364.197327	84.302597
364.206635	19.826511
364.22821	26.349293
364.296997	18.871006
365.092499	16.308403
366.163818	12.460069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211709
PEPMASS=391.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-fluoronicotinic-acid_3,5-dihydroxybenzoic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)c1ccc(F)nc1)C(=O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C19H19FN2O6/c1-3-10(2)16(19(27)28)22(17(25)11-4-5-15(20)21-9-11)18(26)12-6-13(23)8-14(24)7-12/h4-10,16,23-24H,3H2,1-2H3,(H,27,28)/t10-,16-/m1/s1
INCHIAUX=LBTZHPHDEDWXQV-QLJPJBMISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211709
SCANS=226
104.22805	23.695007
105.070557	19.415464
107.085579	2704.098877
109.065773	20.646215
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116.133484	20.305166
133.064209	51.775043
133.100342	121.991272
134.785309	19.129795
134.830521	16.226343
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134.905243	40.918892
134.916656	23.07959
134.950272	18.979895
134.964508	30.169115
134.977554	28.80484
134.991959	21.229956
135.014984	16.832865
135.022812	23.487783
135.031601	45.105278
135.041321	52.979416
135.063385	47.08408
135.072281	80.979904
135.077499	34.377953
135.083435	86.039436
135.093216	87.293465
135.099625	34.564251
135.10524	213.641205
135.117111	188472.875
135.130905	3659.924072
135.203415	20.992245
135.21756	45.673405
135.233109	18.692417
135.27301	21.881725
135.306686	25.003185
135.31778	20.907295
135.346481	35.759357
135.375748	19.211458
135.387695	17.403744
135.454605	217.65538
135.461533	200.143097
135.501389	16.854008
135.514786	19.068167
135.70076	18.681215
135.721756	19.239695
135.756546	16.66069
135.769958	25.547844
135.818268	24.377785
135.833099	25.320646
135.843506	20.22373
135.876984	27.841593
135.913849	23.386692
135.931381	20.706579
135.93927	20.798128
135.953278	17.811234
135.960175	24.816744
135.981293	16.448719
135.999191	25.720863
136.017349	17.076328
136.024185	43.109097
136.032181	23.009144
136.05397	16.455933
136.101273	20.86124
136.110046	118.282784
136.141113	26.597303
136.198029	28.938044
136.214294	16.263573
136.228958	18.99567
136.262436	27.562576
136.284576	17.223169
136.314865	16.083614
136.332306	22.994396
136.365341	19.162279
136.388351	24.186268
136.484879	18.103188
136.514725	15.976872
136.557281	19.431477
136.570953	19.014647
137.125656	48.180714
163.111679	1083.168213
176.1427	22.08367
248.200882	4324.796387
248.211548	45.612774
248.220276	71.224258
249.212982	17.321245
266.211029	602.997681
266.221527	86.269157
267.215088	90.339333
276.162872	16.854391
276.196045	1870.0625
276.206268	76.677635
276.248291	19.813503
293.893768	15.820113
294.191315	19.548069
294.205994	18781.212891
294.22525	153.934357
294.231781	22.392483
294.237091	17.665215
294.250732	22.654509
294.264343	18.438242
295.17804	17.848694
295.191101	27.885744
295.226349	17.422903
295.23172	38.147854
296.081909	19.922306
296.211029	23.883537
296.218048	27.696491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211710
PEPMASS=287.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O
INCHI=InChI=1S/C16H18N2O3/c1-3-10(2)14(16(20)21)18-15(19)13-9-8-11-6-4-5-7-12(11)17-13/h4-10,14H,3H2,1-2H3,(H,18,19)(H,20,21)/t10-,14-/m1/s1
INCHIAUX=MXJMWIZGPHHEQR-QMTHXVAHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211710
SCANS=227
127.054077	112.530006
133.314743	45.064838
151.054413	1086.81665
151.066864	52.744682
151.088348	35.585388
152.011887	31.581955
152.03006	30.883978
152.06221	11314.375977
152.072861	222.762619
152.077484	74.394218
152.084747	62.624599
152.132339	29.420685
152.721451	27.713394
152.949356	35.491138
153.000443	27.510656
153.014893	25.568527
153.022247	33.927891
153.034286	67.38414
153.043549	73.760025
153.050797	74.766586
153.059525	134.797806
153.069901	55282.222656
153.08461	796.327271
153.092575	54.912651
153.141815	26.577414
153.975937	26.960983
154.039352	37.772408
154.064392	48.477341
154.085663	76.70182
154.089523	37.093685
154.095566	52.586861
154.177872	34.154198
155.088135	25.135998
169.063843	77.208992
171.080429	1420.698242
171.089066	81.283134
171.09874	40.948631
178.560913	35.680973
179.04541	36.588089
179.059967	85.940292
180.641113	27.247648
180.807129	35.476509
180.861374	33.106613
180.888504	31.933542
180.916	37.051205
180.956436	39.625587
180.961639	24.715637
180.98111	44.325115
181.000412	90.869247
181.01976	45.857716
181.027466	121.285622
181.034042	92.842514
181.045151	107.744041
181.051682	58.92765
181.065384	228869.265625
181.080429	6218.777832
181.091995	28.541245
181.100601	31.348745
181.108826	33.600494
181.190613	40.527901
181.404892	27.783573
181.456085	247.042496
181.464279	303.422424
181.482559	44.050816
181.713028	43.702026
181.773773	28.257282
181.791656	33.901981
181.813354	31.098518
181.824417	25.693531
181.845108	29.621
181.854324	29.269485
181.879532	42.215141
181.891052	26.953342
181.926941	47.164124
181.944382	38.794369
181.996918	55.337555
182.039093	30.14596
182.048172	66.467087
182.056732	37.340553
182.086853	126.195953
182.099503	27.837988
182.111115	43.861282
182.192017	73.362404
182.216431	25.798651
182.243088	44.14999
182.253387	42.40416
182.528305	33.197254
182.550674	29.341904
182.638626	32.239437
182.652786	29.889952
182.697998	31.861717
183.075897	44.562271
183.26857	27.978813
183.342468	25.704563
183.43515	27.887611
266.154144	2103.026855
266.165283	32.675549
294.146576	85.831528
294.1539	64.240715
295.152405	83.901642
312.159485	613.872986
312.16803	42.750759
313.156281	39.041821
313.161957	61.297855
313.235138	48.014248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211711
PEPMASS=309.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)O
INCHI=InChI=1S/C16H18N2O3/c1-3-10(2)14(16(20)21)18-15(19)13-9-8-11-6-4-5-7-12(11)17-13/h4-10,14H,3H2,1-2H3,(H,18,19)(H,20,21)/t10-,14-/m1/s1
INCHIAUX=MXJMWIZGPHHEQR-QMTHXVAHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211711
SCANS=228
239.048676	238.956329
352.132111	5297.839355
353.227966	35.552052
353.235535	25.930773
370.13916	83.535896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211712
PEPMASS=316.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethyl-acrylic-acid_4-pentynoic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)N(C(=O)C=C(C)C)[C@@H](C(=O)O)[C@H](C)CC
INCHI=InChI=1S/C16H23NO4/c1-6-8-9-13(18)17(14(19)10-11(3)4)15(16(20)21)12(5)7-2/h1,10,12,15H,7-9H2,2-5H3,(H,20,21)/t12-,15-/m1/s1
INCHIAUX=KHYGMBKFPYALQB-IUODEOHRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211712
SCANS=229
113.096336	108.71833
150.044678	43.539436
151.05426	771.849976
169.04631	181.214325
169.062759	42.031673
170.052475	3458.632324
170.061493	117.095734
170.068146	84.582352
170.077179	47.270332
171.046097	134.239655
171.060303	26834.841797
171.074707	493.38913
171.083862	118.543633
171.090637	24.244774
171.1008	47.319866
172.072693	77.879074
172.088348	13.247935
172.300018	17.242643
173.074631	29.969944
179.06134	79.049446
180.062302	44.257484
185.118683	27.206259
189.071136	956.782898
197.052399	44.023952
198.863892	31.819277
198.891144	44.129597
198.944031	73.753387
198.982513	39.162415
198.988998	110.668839
198.998734	14.112898
199.004211	22.612452
199.012726	34.2784
199.022003	16.002506
199.031525	158.407928
199.04155	137.70253
199.055786	130121.710938
199.072037	1939.983765
199.081955	32.614304
199.100037	12.460445
199.170151	31.290968
199.380005	13.785981
199.46492	44.280766
199.473221	56.959648
199.797562	11.086822
199.833984	19.995224
199.844955	19.487564
199.855988	39.1133
199.879288	12.094438
199.911484	12.903939
199.927841	16.08622
199.937012	13.790086
199.944794	40.496536
199.957779	42.589764
199.9729	15.948062
199.998108	20.626087
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200.045258	80.253761
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200.089569	23.746515
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200.127869	16.401121
200.143616	13.340353
200.154297	19.324785
200.20752	27.856318
200.216003	25.117317
200.22139	11.722635
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200.273941	41.522568
200.281799	26.810417
200.327408	18.822191
200.340851	22.35216
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200.393814	23.905746
200.40744	39.095081
200.437027	23.663731
200.444748	34.223774
200.488403	22.77442
200.510406	12.867305
200.520859	22.864517
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200.640732	12.353697
200.660721	17.213652
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200.72731	21.881756
200.75177	17.367437
200.79425	26.759304
200.843155	18.686119
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201.094681	12.263529
201.10463	11.062662
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277.215607	107.050728
284.144684	3720.453857
295.226257	133.256897
312.129852	16.9387
312.140686	294.227448
313.14386	92.010223
330.138458	63.504707
330.149506	529.789185
330.160034	60.578213
330.167389	537.8125
330.174622	101.508507
331.152802	44.112762
331.169739	134.939484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211713
PEPMASS=316.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
INCHI=InChI=1S/C17H27NO3/c1-3-10(2)14(15(19)20)18-16(21)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-14H,3-9H2,1-2H3,(H,18,21)(H,19,20)/t10-,11?,12?,13?,14-,17?/m1/s1
INCHIAUX=BXICSCMKJQFXMC-ZJWDHLRQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211713
SCANS=230
107.047707	97.459717
121.04493	256.578186
132.101852	5173.383301
177.069107	185.990509
178.076859	1182.497437
178.087097	118.104286
179.085785	3274.57959
183.059616	502.587616
184.067825	1298.255737
184.080307	77.31279
197.078232	594.843628
199.091721	24049.738281
199.121964	72.620857
285.124451	99.587685
287.098877	106.407585
311.993896	61.08057
312.175903	5371.773926
313.196289	85.668251
315.13382	106.132698
340.16806	97.436035
341.176849	108.284348
357.260376	266.317535
358.182831	1000.403992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211714
PEPMASS=409.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_4-acetyl-butyric-acid_D-isoleucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCC(C)=O)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C21H26N2O5/c1-4-13(2)19(21(27)28)23(18(25)11-7-8-14(3)24)20(26)17-12-15-9-5-6-10-16(15)22-17/h5-6,9-10,12-13,19,22H,4,7-8,11H2,1-3H3,(H,27,28)/t13-,19-/m1/s1
INCHIAUX=APLAYKWVYPEEDR-BFUOFWGJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211714
SCANS=231
105.069366	535.436157
115.074532	643.004333
132.102051	2124.562988
137.024078	116.230202
156.149612	275.80127
182.154236	395.265778
200.164581	694.188477
228.159744	2515.566895
228.16983	71.122887
246.170303	1160.903931
314.233643	281.216614
342.22995	652.991516
360.237366	224.769165
446.289429	1557.522461
448.194397	77.734734
474.284119	840.747253
475.306427	31.93553
491.29068	96.241173
491.333923	62.020195
492.159485	33.539146
492.294952	1456.490234
493.242493	31.663198
493.280518	89.862373
493.303375	247.295853
493.355164	99.836868
493.419312	57.120399
493.430511	63.961113
495.141724	42.543587
497.240967	17.330561
830.675049	31.274525
830.693115	34.852623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211715
PEPMASS=387.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_4-acetyl-butyric-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCCC(C)=O)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C21H26N2O5/c1-4-13(2)19(21(27)28)23(18(25)11-7-8-14(3)24)20(26)17-12-15-9-5-6-10-16(15)22-17/h5-6,9-10,12-13,19,22H,4,7-8,11H2,1-3H3,(H,27,28)/t13-,19-/m1/s1
INCHIAUX=APLAYKWVYPEEDR-BFUOFWGJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211715
SCANS=232
133.06456	2589.189453
218.154099	842.103638
246.14946	1147.960327
355.261902	74.40406
374.232758	309.753845
459.321533	332.605255
487.323761	244.549728
505.326172	1478.546265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211716
PEPMASS=400.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_3(p-tolyl)propionic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@@H](C)[C@H](C(=O)O)N(C(=O)CCc1ccc(C)cc1)C(=O)c1cc(C)n(C)n1
INCHI=InChI=1S/C22H29N3O4/c1-6-15(3)20(22(28)29)25(21(27)18-13-16(4)24(5)23-18)19(26)12-11-17-9-7-14(2)8-10-17/h7-10,13,15,20H,6,11-12H2,1-5H3,(H,28,29)/t15-,20-/m1/s1
INCHIAUX=ZOTKXUPPLKDJMY-FOIQADDNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211716
SCANS=233
103.055656	31.648264
115.054916	152.399094
117.069786	184.416565
132.080994	1587.987305
132.088181	70.57103
146.096298	399.962769
188.143311	1002.601929
199.060272	140.446442
216.137878	3477.187012
238.121155	875.015259
328.152924	2535.720947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211717
PEPMASS=525.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_D-isoleucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(CN(C(=O)OC(C)(C)C)C(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C(=O)O)[C@H](C)CC
INCHI=InChI=1S/C30H40N2O6/c1-7-12-24(26(33)31-25(28(35)36)20(3)8-2)19-32(29(37)38-30(4,5)6)27(34)23-17-15-22(16-18-23)21-13-10-9-11-14-21/h9-11,13-18,20,24-25H,7-8,12,19H2,1-6H3,(H,31,33)(H,35,36)/t20-,24?,25-/m1/s1
INCHIAUX=UJUSUMUSOKFRKN-CLIADVIRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211717
SCANS=234
110.060349	563.595947
110.09684	1628.852539
112.112038	512.336243
128.035583	78.803581
138.091705	5626.441406
138.104187	188.83429
138.109344	88.491234
138.129196	402.551819
156.101547	851.432922
158.116714	126.957268
164.033463	90.059189
178.078186	99.268486
179.086197	895.136719
184.068481	155.232758
184.097595	2009.779785
184.132751	118.516853
197.077805	23.954828
199.091705	5241.831055
199.104584	93.447304
201.304352	21.783407
217.101776	138.210724
253.099838	192.641663
338.191284	1828.768188
384.196747	22061.642578
384.231079	26.961739
384.252625	30.478636
385.138885	220.231583
385.226868	92.501617
385.312714	47.200428
385.34436	21.865025
386.013153	33.958961
386.289459	104.641029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211718
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211718
SCANS=235
101.038765	66667.039062
101.049271	171.583923
101.84211	13.168591
102.032921	2083.156982
102.050316	62.337429
103.036766	65.496399
103.123116	2826.443848
105.044418	2517.71875
119.049629	6010.100586
120.940247	66.060829
127.041718	163.66272
128.013138	30.891582
128.041672	5484.43457
128.049179	434610.625
128.061707	6502.890137
128.066605	2303.470703
128.144333	575.523193
128.377884	11.148081
128.611526	11.353801
128.637115	26.218603
128.785141	31.750513
128.809158	651.305664
128.904053	14.596899
128.97496	374.154938
128.988586	18.182686
129.00386	11.874326
129.034454	1891.910278
129.045212	34628.5
129.102325	31128.189453
129.163147	13.84656
129.31636	34.82048
129.335938	558.376038
129.448883	11.052368
129.748352	13.541834
129.926102	231.351471
130.039658	6243.986816
131.929382	1937.474976
138.95192	156.745651
138.964279	60.153412
146.059525	66608.570312
146.067703	4457.26416
146.075714	221.925766
156.045166	16819.486328
156.963135	422.757416
173.095963	35.463444
174.054382	2251.205811
174.128708	15.756206
928.342285	163.537567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211719
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211719
SCANS=236
100.007858	530.766357
108.044518	34982.351562
108.053658	300.798553
108.699379	13.091343
109.04071	40.146511
110.061104	1014.50177
111.994797	111.801628
112.996964	359.980316
126.010948	618.264893
126.055504	4615.021973
127.003662	48.678078
128.026306	7975.710449
136.020248	13.884158
136.039017	69684.773438
136.049042	2426.848389
136.054123	30.966002
136.061905	453.017761
136.661743	13.708668
136.762451	14.326612
136.80751	15.87886
136.852371	11.182324
137.062515	51.012714
137.302124	10.831861
154.004959	6937.439941
154.049362	2880.824951
171.959	34.375282
171.998901	20.176554
172.016113	98783.90625
172.031601	1579.550415
172.038971	16.258299
172.398346	18.596699
172.740524	18.776953
172.780411	11.06039
172.802032	440.467346
172.939301	195.561066
172.973206	16.970545
172.984589	194.577591
172.994095	11.127392
173.010132	124.04744
173.028107	36.347076
173.227722	109.298157
173.462646	11.377455
173.765701	22.370205
174.012115	605.259827
983.027039	55.809166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211720
PEPMASS=394.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCCCO)C(=O)CCCCCO
INCHI=InChI=1S/C21H31NO6/c23-14-8-2-6-12-19(25)22(20(26)13-7-3-9-15-24)18(21(27)28)16-17-10-4-1-5-11-17/h1,4-5,10-11,18,23-24H,2-3,6-9,12-16H2,(H,27,28)/t18-/m0/s1
INCHIAUX=HCIXNXANKKEFFT-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211720
SCANS=237
102.128143	93.236397
103.053864	93.807869
103.058395	60.947216
107.048264	73.85479
115.075165	353.797424
120.08091	8794.455078
120.095108	123.377617
121.001724	15.847716
131.044785	36.798771
131.050156	319.249725
146.063293	32.770367
149.059937	352.747101
149.073181	10.492142
166.086349	6549.612305
166.104553	54.040451
216.139984	419.555115
221.042633	11.068004
234.149078	859.288391
262.144226	3380.632568
262.16217	81.441605
263.136292	40.771862
280.154236	4161.671387
281.711273	14.436461
348.212585	162.449524
348.220612	39.671177
376.209595	110.13736
394.22345	71.07579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211721
PEPMASS=374.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_6-hydroxy-hexanoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCCCO)C(=O)c1ccco1
INCHI=InChI=1S/C20H23NO6/c22-12-6-2-5-11-18(23)21(19(24)17-10-7-13-27-17)16(20(25)26)14-15-8-3-1-4-9-15/h1,3-4,7-10,13,16,22H,2,5-6,11-12,14H2,(H,25,26)/t16-/m0/s1
INCHIAUX=YYCZXVRWFCZWEY-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211721
SCANS=238
109.034775	129.0
117.069244	100.0
120.081268	382.0
121.065651	87.0
129.550919	13.0
133.06572	102.0
137.023392	663.0
137.0354	166.0
137.060028	187.0
142.065048	41.0
144.182617	13.0
144.442993	13.0
176.102402	115.0
177.058273	13.0
183.102737	121.0
184.27774	13.0
208.063889	78.0
209.045334	1053.197266
210.36058	38.0
211.049088	53.0
228.093155	124.0
232.057236	96.0
237.067642	94.0
270.488708	13.0
304.110046	252.122223
304.115295	263.877777
304.143066	124.0
306.110138	15.0
311.115112	105.0
313.115662	140.0
328.11908	206.0
374.127747	139.0
374.158722	1376.0
374.227997	62.0
375.076172	25.0
375.14978	124.0
410.718872	13.0
466.136871	13.0
523.967346	13.0
556.037476	13.0
605.689087	13.0
754.729919	13.0
881.79541	13.0
1159.720337	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211722
PEPMASS=414.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dihydroxybenzoic-acid_4-acetylbutyric-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N(C(=O)c1cc(O)cc(O)c1)[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H23NO7/c1-14(24)6-5-9-20(27)23(21(28)16-11-17(25)13-18(26)12-16)19(22(29)30)10-15-7-3-2-4-8-15/h2-4,7-8,11-13,19,25-26H,5-6,9-10H2,1H3,(H,29,30)/t19-/m0/s1
INCHIAUX=UUWKCBIBWNQELO-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211722
SCANS=239
105.071045	80.107239
117.069923	53.827896
118.064148	106.437836
119.086304	83.094818
120.080238	42.072369
129.069763	181.472397
132.045456	38.140156
137.060379	63.340351
143.050293	57.396931
144.081009	88.401161
146.05719	60.741619
150.068176	29.827703
154.06633	51.888912
164.071426	292.729675
171.082382	19.229664
172.075348	406.902191
175.075027	97.028786
177.058655	61.726276
179.070114	218.166351
180.103317	29.204687
205.071442	135.645752
205.082642	77.960205
207.101593	171.450577
218.082306	129.158936
233.102051	87.803879
237.092102	70.911064
251.08847	86.915619
265.119995	38.161968
280.139954	48.490372
281.104523	32.566326
282.109589	64.193367
296.128387	1310.123291
324.152802	22.136343
324.158478	330.159729
324.164551	30.739096
325.105072	25.316898
342.136719	264.197052
368.148315	1015.543091
368.160553	52.432777
369.14801	107.48465
370.169373	106.930603
414.154938	2560.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211723
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211723
SCANS=240
105.069756	404.300385
107.0494	46.672779
107.08609	4549.053711
107.094734	61.224152
118.073997	37.823814
120.954163	97.680626
121.065651	45.512978
122.947914	57.589439
131.084915	19.752956
133.101425	4121.841797
133.109207	42.64386
135.117233	5399.379395
135.12645	100.817383
138.9646	40.880318
140.958771	69.399178
151.109268	107.968826
151.118301	20.127428
161.095932	336.940674
179.105103	1603.34314
179.110153	17.398514
181.122238	20361.744141
181.135941	53.797894
181.142502	62.793472
182.141724	186.168472
182.905136	31.689823
251.524887	129.453186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211724
PEPMASS=473.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_fluorobenzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1ccccc1)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1ccccc1F
INCHI=InChI=1S/C28H25FN2O4/c29-23-14-6-4-13-22(23)27(33)31(25(28(34)35)17-19-9-2-1-3-10-19)26(32)16-8-11-20-18-30-24-15-7-5-12-21(20)24/h1-7,9-10,12-15,18,25,30H,8,11,16-17H2,(H,34,35)/t25-/m0/s1
INCHIAUX=VGMNQIXZRPBZKJ-VWLOTQADSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211724
SCANS=241
120.080948	886.910034
131.049683	37.107285
146.059814	301.760529
157.100876	41.12606
164.070892	184.092163
166.086807	644.655151
174.12796	85.582581
192.064636	38.325432
210.077301	115.910072
218.11795	175.106201
236.129028	35.947716
264.121674	1744.983154
264.133484	95.890511
264.147583	50.534805
427.183655	78.378723
428.091492	83.366348
446.103668	59.076965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211725
PEPMASS=362.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_2,3-dimethylbutyric-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)N(C(=O)C(C)C(C)C)[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C21H31NO4/c1-13(2)15(5)19(23)22(20(24)16(6)14(3)4)18(21(25)26)12-17-10-8-7-9-11-17/h7-11,13-16,18H,12H2,1-6H3,(H,25,26)/t15?,16?,18-/m0/s1
INCHIAUX=QMLHARBNLLIEBE-HTWSVDAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211725
SCANS=242
102.054893	158.268173
144.102631	85.4095
270.144958	894.650574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211726
PEPMASS=468.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](Cc2ccccc2)C(=O)O)nn1C
INCHI=InChI=1S/C28H25N3O4/c1-19-17-24(29-30(19)2)27(33)31(25(28(34)35)18-20-9-5-3-6-10-20)26(32)23-15-13-22(14-16-23)21-11-7-4-8-12-21/h3-17,25H,18H2,1-2H3,(H,34,35)/t25-/m0/s1
INCHIAUX=WXGWUWHTMHWVMH-VWLOTQADSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211726
SCANS=243
128.050049	3808.403076
146.058884	1513.397705
275.118073	15103.913086
302.917358	11.945162
303.113739	5280.400391
467.198181	102.095688
468.191315	1191.755249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211727
PEPMASS=482.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_2-fluoro-6-methoxybenzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N(C(=O)c2c(F)cccc2OC)[C@@H](Cc2ccccc2)C(=O)O)c1
INCHI=InChI=1S/C26H24FNO7/c1-33-17-12-13-21(34-2)18(15-17)24(29)28(20(26(31)32)14-16-8-5-4-6-9-16)25(30)23-19(27)10-7-11-22(23)35-3/h4-13,15,20H,14H2,1-3H3,(H,31,32)/t20-/m0/s1
INCHIAUX=DSMYSUPWLGBHEZ-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211727
SCANS=244
102.127319	187.822372
166.085907	152.443436
185.0755	106.7248
199.093002	498.51181
320.104065	400.471313
481.2659	44.470989
481.282135	147.403564
482.158508	12648.916016
483.191864	128.382416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211728
PEPMASS=286.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1O
INCHI=InChI=1S/C16H15NO4/c18-14-9-5-4-8-12(14)15(19)17-13(16(20)21)10-11-6-2-1-3-7-11/h1-9,13,18H,10H2,(H,17,19)(H,20,21)/t13-/m0/s1
INCHIAUX=AVPUMHMECACQJM-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211728
SCANS=245
105.045753	110.0
107.049637	6599.517578
107.648499	90.0
108.260437	11.0
120.08046	290.0
123.348785	426.0
125.058876	433.0
127.790749	426.0
134.945633	193.0
135.002197	177.0
135.024109	88.0
135.044174	21609.0
135.05307	657.789001
135.058212	394.210999
135.069733	73.0
135.243195	13.0
135.844772	26.0
135.861252	12.0
136.322968	13.0
137.285553	50.0
145.017395	109.0
146.184799	20.0
158.962753	426.0
172.424408	492.0
178.482239	20.0
181.567291	492.0
186.064438	20.0
196.168533	426.0
198.080368	66.0
204.127182	426.0
209.611816	426.0
214.011887	74.0
218.601608	426.0
226.001114	120.0
238.120728	48.0
254.114563	71.0
257.001923	92.0
258.007507	97.0
260.927002	27.0
281.999939	75.0
299.159424	59.0
299.181152	148.0
300.11911	162.0
309.438599	426.0
344.983734	20.0
369.802216	20.0
372.222382	20.0
422.115509	426.0
453.113037	426.0
462.252197	492.0
476.845154	426.0
501.492493	20.0
523.7948	492.0
526.703186	20.0
576.502869	492.0
608.41333	20.0
675.41687	426.0
679.717712	426.0
686.745972	426.0
690.53772	426.0
741.157043	20.0
852.291016	20.0
889.535645	426.0
900.379822	426.0
931.139038	20.0
984.071289	492.0
1011.775452	20.0
1058.503784	20.0
1075.598267	20.0
1086.753052	492.0
1179.55127	492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211729
PEPMASS=186.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211729
SCANS=246
103.054123	2265.221191
107.025795	40.32806
107.051285	40.899426
108.932007	26.742561
108.951462	56.276955
108.960831	69.294937
108.987244	41.019344
108.99749	27.59271
109.002991	48.453247
109.014069	988.880554
109.021935	619.194336
109.02832	279199.25
109.036026	3854.805908
109.04332	1400.851196
109.04995	39.84634
109.102219	12.670558
109.331749	64.577232
109.337982	54.508713
109.35231	10.748409
109.403198	17.342415
109.542381	11.626011
109.602882	15.241205
109.616623	12.298973
109.631004	11.079264
109.662529	10.258665
109.684631	19.294409
109.713242	14.472391
109.74015	11.962321
109.759293	11.683485
109.793999	21.534349
109.821053	17.011618
109.82914	11.935016
109.858421	14.684737
109.875168	12.855334
109.89016	140.860123
109.940742	30.797922
109.957443	18.302679
109.977341	16.563877
109.983124	33.034103
109.992996	11.198357
110.001305	20.045029
110.020584	17.896927
110.040123	38.450283
110.056877	28.417606
110.091064	33.113873
110.147865	10.206399
110.164749	23.685028
110.235168	16.657042
110.251244	15.386159
110.264191	18.853971
110.367836	16.50172
110.435455	16.528606
110.902763	69.765007
113.43354	90.21669
113.836456	11.215125
118.067177	41.690983
120.080757	19281.609375
120.086472	1815.05896
120.091911	46.9272
120.098724	60.451443
228.102249	1838.009521
229.109497	52.392857
273.165161	106.133789
274.101501	350.041321
274.106689	26.630524
275.148621	78.134804
402.094177	46.207996
631.358398	131.044235
1007.244324	22.383123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211730
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211730
SCANS=247
103.03907	1938.093628
103.046432	75.272057
103.054108	57.668129
109.029312	94.980865
127.039062	330.548218
131.033356	36.116421
133.049866	192.433914
147.029144	46.242027
153.034042	281.147217
175.060028	224.082657
189.022903	65.62075
217.070923	153.428772
308.104462	58.837318
318.115387	286.163177
337.034027	1151.755005
338.062836	38.089764
349.032898	30.00589
355.005157	17.512676
355.024994	39.536655
355.028809	40.116169
355.045135	12482.241211
355.064117	283.690704
355.071045	18.10754
355.076141	91.752968
356.026245	28.321211
357.010529	26.113214
357.021057	49.9505
359.03891	81.407181
360.659698	11.766978
367.043121	54.453682
367.64151	10.65488
368.050385	36.882164
373.055359	173.976318
379.047943	272.102356
383.037354	35.489674
383.073669	38.430344
385.054688	37.051075
397.055573	1561.869019
397.074677	90.007378
399.076477	18.548574
401.08786	101.954491
403.043671	66.493851
413.058075	53.979019
413.091003	547.299805
421.056122	1031.100464
439.065704	2868.295898
439.09671	15.787193
441.077209	78.274338
444.949249	16.80328
445.076416	5962.725098
445.126984	64.941643
446.110474	20.615574
447.07312	50.933895
449.087708	32.878216
457.075775	310.503876
457.081329	146.780243
468.102264	50.979935
483.055786	42.641499
487.089813	272.538452
501.065674	149.729263
505.095215	128.86644
505.107605	18.532368
511.086273	444.694855
511.089935	92.190155
512.098083	39.945778
529.098022	1282.919922
530.094849	53.321789
547.108948	4268.822754
547.131165	89.01609
547.139832	56.099907
591.095215	349.556152
591.103516	356.888
596.100525	36.414482
619.131409	817.931458
637.087891	47.749023
637.140137	9113.639648
637.165955	367.313446
638.206482	30.487144
638.58905	17.747034
639.121399	31.309471
639.391663	24.398958
640.137146	60.712212
640.409912	27.449915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211731
PEPMASS=318.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C17H16FNO4/c1-23-14-9-5-8-12(18)15(14)16(20)19-13(17(21)22)10-11-6-3-2-4-7-11/h2-9,13H,10H2,1H3,(H,19,20)(H,21,22)/t13-/m0/s1
INCHIAUX=FVMBZFVLQWEVFW-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211731
SCANS=248
103.054527	5215.258301
103.061005	60.846199
103.065712	14.929292
103.070038	44.946682
104.063828	25.905661
105.034248	30.244736
105.070229	50.631554
107.048515	476.444702
107.051308	1502.446655
109.028221	33.859688
109.064873	6205.439453
115.125443	29.061779
116.205872	14.665556
118.06469	47.991219
119.89225	30.550459
119.975243	14.973598
120.001152	19.056124
120.019333	15.244234
120.023888	18.241234
120.032677	21.421185
120.041763	15.860449
120.051888	17.664019
120.05632	12.657246
120.067848	116.501183
120.080856	93347.0625
120.094116	500.40387
120.102882	24.352001
120.106636	12.008157
120.158607	13.899886
120.431595	15.001939
120.519135	12.174462
120.650757	10.361965
120.693542	11.660253
120.70446	12.050531
120.759727	11.864027
120.76873	14.501796
120.787178	22.113758
120.798996	12.047355
120.822258	13.60938
120.898109	16.558842
120.910751	11.893335
120.950508	12.390861
120.973625	26.95303
121.009415	11.696036
121.016258	13.223216
121.036392	19.51227
121.064339	17.725935
121.077393	127.350899
121.100883	33.166294
121.12001	10.465765
121.193871	13.609938
121.201202	10.310967
121.306473	14.007043
121.356903	22.106459
121.395325	15.814112
121.412163	11.88726
121.479027	11.126341
121.76403	17.949455
121.836571	10.73561
122.113892	40.82951
128.049866	236.479294
131.049149	1523.498169
132.081345	35.527985
141.07016	13.70513
142.134705	34.019535
146.059525	305.31012
147.064194	47.816853
148.075745	115.282539
149.059875	1571.257446
149.068832	54.931484
149.078888	27.87093
165.920364	12.977592
166.058594	13.044226
166.074234	25.842701
166.086487	35824.980469
166.102051	368.427185
166.114105	34.983845
166.188782	11.97018
166.761337	12.846781
166.989914	10.68149
167.09996	25.261515
167.329147	12.947778
167.966049	10.528053
168.085556	20.410868
168.090149	15.638905
170.996124	25.311226
177.164871	30.377731
183.115479	11.810561
184.099319	21.525764
192.065323	69.738243
192.070557	44.625332
214.984879	22.855068
228.135605	113.984894
228.139496	1928.790894
228.173386	32.816368
232.997375	15.948359
256.132507	142.71138
257.136688	26.602095
273.167542	18.520157
274.143341	2402.284424
274.188934	28.463892
275.158936	27.522644
328.567657	59.965267
411.738037	48.924255
438.890717	35.698448
732.93634	29.179014
800.463501	40.745899
985.234375	86.954994
1179.313965	18.773323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211732
PEPMASS=264.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C15H21NO3/c1-10(2)11(3)14(17)16-13(15(18)19)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1
INCHIAUX=HUEXMALYBCLCMN-YUZLPWPTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211732
SCANS=249
103.054459	286.841949
103.061539	29.477089
107.04953	178.804718
108.020653	1768.910645
108.027008	77.900658
108.031776	15.644254
109.018768	19.709835
109.028496	14408.291016
109.041008	208.074188
109.047272	16.143629
109.06575	212.555511
110.036888	24.737541
112.046646	27.912649
119.049011	73.862404
120.080879	10793.522461
120.094627	134.481018
120.94088	12.951402
120.955818	11.801381
121.039299	88.241776
121.076881	57.611172
121.093307	40.803852
121.098488	27.271662
127.039223	1874.433594
127.052116	63.398518
131.049164	77.507111
136.913208	26.44766
136.957748	16.866127
136.975601	11.886414
136.998627	11.555408
137.01088	50.520802
137.023422	29010.886719
137.031158	116.515411
137.036301	496.146606
137.042221	26.006289
137.048782	25.259735
137.060074	4713.412109
137.073502	82.166794
137.082901	41.154461
137.760666	16.157091
137.976074	10.531199
138.045288	41.180355
138.445511	14.591511
138.526749	13.93681
138.950333	15.925614
139.03212	26.710577
149.060089	88.569801
155.058243	28.537783
155.070648	1346.432861
155.079483	97.748848
155.086517	15.426374
164.033081	97.880592
164.038284	18.673309
165.042252	48.248253
165.054901	2743.645508
165.065063	66.445602
171.080322	77.309402
177.055176	16.021027
178.052094	60.713379
181.01329	248.573883
190.009033	30.049784
197.057953	39.432156
208.913406	43.148777
208.939285	10.723212
208.985382	18.460264
208.996048	10.055856
209.028473	46.620861
209.04454	44788.40625
209.053635	79.030411
209.062485	255.603851
209.07312	24.369776
209.089706	18.868435
209.13092	11.518523
209.867279	10.69449
209.877258	19.139345
209.99736	11.089495
210.094391	10.30102
210.17804	26.945875
210.42337	11.048309
210.45311	11.668385
210.466141	15.646847
210.611832	10.188783
210.650085	12.354072
210.731262	13.531889
210.797745	11.887161
210.915085	12.881319
211.491959	10.016337
211.97464	17.468073
212.083054	17.452305
212.944824	11.838291
214.093994	27.12816
225.088959	24.111538
236.055557	151.769745
239.065292	24.337187
239.070251	247.621017
256.097137	310.706055
267.101013	96.600494
267.107758	31.669638
284.128723	78.919571
285.110107	23.295523
285.132904	26.237827
300.087646	49.203526
311.091522	72.388107
312.098114	22.543966
328.102631	41.161674
328.11795	7895.821777
328.138672	76.137924
328.144531	28.1502
330.117981	62.530163
356.114594	332.543121
374.123718	1444.171021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211733
PEPMASS=287.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_L-phenylalanine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(Cl)cn1
INCHI=InChI=1S/C15H13ClN2O3/c16-11-6-7-12(17-9-11)14(19)18-13(15(20)21)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,18,19)(H,20,21)/t13-/m0/s1
INCHIAUX=UHRLCDNNLPDMGF-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211733
SCANS=250
103.054604	814.62439
105.033592	20.85239
105.045914	44.659332
107.049484	56.603271
107.633827	19.63307
111.044228	2226.534424
111.050316	27.248165
111.059441	43.239933
112.054436	22.104637
120.07148	39.039162
120.080948	17223.546875
120.090317	174.219894
120.096214	55.328529
120.103813	23.776472
120.147552	22.473627
120.43557	21.66568
120.725288	22.045258
120.798492	37.36161
120.837051	18.769466
120.878143	30.153561
120.902489	32.927578
120.909271	24.642822
120.936264	36.047485
120.948433	30.444515
120.962524	49.315693
120.968445	37.33902
120.979042	41.775921
120.983856	35.178516
120.991638	44.567322
120.998741	95.343216
121.010017	23.174614
121.014648	185.846802
121.021294	36.780231
121.028732	131490.75
121.0411	5240.310059
121.052155	30.640409
121.065132	5028.385254
121.073051	48.0466
121.076797	29.290928
121.299942	22.095881
121.347542	199.10997
121.354317	170.891815
121.481865	22.001541
121.657387	18.667589
121.700066	17.036892
121.708588	20.573254
121.714088	17.355385
121.737305	20.226479
121.749817	19.869011
121.778923	32.404972
121.792702	19.401642
121.806244	24.818758
121.838173	23.850401
121.845238	20.031267
121.857933	18.876221
121.881485	17.144205
121.89463	19.839962
121.938118	17.171366
121.965752	26.340303
121.978569	24.891569
121.991127	19.258833
122.011635	19.009605
122.01947	48.316975
122.052681	25.882347
122.076141	62.046261
122.094772	17.178659
122.139412	21.550751
122.158081	17.683031
122.223137	24.110157
123.03846	73.004135
131.04895	65.886848
133.064682	25.464787
139.075943	1420.439575
139.084015	22.686636
149.059875	8705.856445
149.070999	1082.790039
149.082886	60.276825
149.087357	23.023098
150.068878	40.502865
165.018723	358.485626
193.008453	21.422321
193.016205	58.166325
193.037018	53.14661
193.050034	76477.375
193.05954	49.859848
193.066818	637.435364
193.075714	28.108284
193.082474	21.739082
193.400238	17.265772
193.454391	35.853912
193.462677	30.354204
193.961853	29.324427
194.039825	32.30645
194.068344	40.669506
194.074677	24.764566
223.075867	33.1535
240.100311	42.8494
284.095734	41.063774
301.067963	26.8006
312.100861	17.893984
312.123077	5962.41748
312.136414	86.71138
312.144867	34.683727
314.135284	34.366024
319.077271	24.033619
340.109009	18.457178
340.115234	50.414391
340.119263	198.361252
341.120667	60.510952
358.078308	26.338749
358.128418	1349.312744
359.137604	75.195671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211734
PEPMASS=302.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C15H21NO4/c17-10-6-2-5-9-14(18)16-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,17H,2,5-6,9-11H2,(H,16,18)(H,19,20)/t13-/m0/s1
INCHIAUX=JCDXWOVJOYGIHS-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211734
SCANS=251
119.086456	271.850433
120.080795	51710.210938
120.093124	549.578247
120.101463	90.925095
131.085648	2010.948486
146.060349	3404.37085
148.112213	14100.925781
148.126022	280.494812
148.137695	50.660671
166.086884	3095.294189
192.102371	49326.027344
193.113907	211.26442
193.181671	159.550812
193.631409	12.281898
220.096832	3538.212158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211735
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C15H21NO4/c17-10-6-2-5-9-14(18)16-13(15(19)20)11-12-7-3-1-4-8-12/h1,3-4,7-8,13,17H,2,5-6,9-11H2,(H,16,18)(H,19,20)/t13-/m0/s1
INCHIAUX=JCDXWOVJOYGIHS-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211735
SCANS=252
103.054665	496.975464
104.059334	72.386513
107.049263	475.814453
115.054062	39.964886
116.049171	30.464689
117.057182	1663.740723
117.069527	240.673233
117.072945	52.992111
118.069435	66.417313
119.932495	27.927137
120.042267	32.283722
120.080887	13466.72168
120.091988	134.258698
120.104622	30.462145
121.093483	29.153238
128.048904	96.301208
129.978516	32.131824
130.030457	36.683521
130.036835	38.197437
130.065201	20750.068359
130.078323	234.912125
131.049362	393.810303
131.059998	42.036152
131.079422	57.420601
131.087067	188.843353
132.068192	51.522766
132.075195	33.083912
132.081055	590.420898
132.090424	37.738388
133.086807	33.658978
141.069	176.609726
142.065048	63.430679
143.065384	45.300369
143.073059	1593.418091
143.080383	80.527466
144.044968	81.632256
144.08078	11535.791016
144.091339	301.901428
144.100632	64.233009
145.091721	78.75795
146.06041	127.686729
148.050705	30.271915
149.057449	46.099293
149.060287	352.69577
150.060654	27.957733
155.073898	37.005745
156.080444	162.826797
157.088898	206.901688
157.941879	37.672432
158.096527	10469.110352
158.105408	107.396019
158.110672	201.496902
158.118835	56.297432
158.128937	26.820854
159.096619	75.310829
166.086563	6518.287598
167.073151	1301.092285
168.068665	41.784489
168.080902	15954.152344
168.090271	67.189529
168.098679	188.607407
168.109009	54.649967
168.878891	27.228622
169.06604	30.990379
169.076019	68.500412
169.09407	52.655872
170.098068	84.100563
171.067459	42.82296
174.091324	53.645241
184.076263	90.203087
185.848129	34.941944
185.998505	31.817717
186.029785	40.789528
186.049194	49.718166
186.060669	58.213879
186.071426	40.190506
186.080399	123.189499
186.091888	151308.765625
186.107849	2077.988037
186.119217	36.973522
186.222473	26.007626
186.487732	90.690277
186.495651	88.380615
186.846252	25.533207
186.886734	31.688215
186.949478	25.499632
186.98259	27.53479
187.025558	25.568096
187.050919	52.732323
187.058472	28.637615
187.076782	38.65844
187.084412	65.90052
187.126266	55.959579
187.236938	30.275232
187.50856	25.449173
188.09198	52.665371
188.106934	250.933228
188.271393	29.973082
202.051453	172.082047
204.102753	137.656372
234.11322	168.778519
235.114197	41.864834
288.137451	49.819801
305.012939	60.335739
305.168152	26.885101
333.162781	35.149067
351.162048	52.023502
351.171021	803.978638
352.178986	50.085064
373.151215	127.335396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211736
PEPMASS=394.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_4-methoxy-2-methylbenzoic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(C(=O)CO)[C@@H](Cc2ccccc2)C(=O)O)c(C)c1
INCHI=InChI=1S/C20H21NO6/c1-13-10-15(27-2)8-9-16(13)19(24)21(18(23)12-22)17(20(25)26)11-14-6-4-3-5-7-14/h3-10,17,22H,11-12H2,1-2H3,(H,25,26)/t17-/m0/s1
INCHIAUX=BRBHHMXCCYSECV-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211736
SCANS=253
103.054237	3953.78418
103.062096	66.470955
103.067276	30.09329
104.062302	73.35981
104.833374	18.042292
104.963669	17.73328
105.036293	55.887001
105.044968	33.416927
105.052368	74.95517
105.061005	35.181553
105.069923	55573.34375
105.076744	79.805191
105.082138	626.639587
105.0868	21.882866
105.093422	18.320759
105.162804	20.858143
105.367828	18.709152
105.585701	19.353645
105.75972	21.247492
105.862762	19.505238
105.879059	21.816528
106.083641	91.021698
107.049049	25.788645
108.048569	23.582199
120.080956	7195.12793
120.092804	95.698212
120.097565	30.269257
121.064453	44.582779
121.090118	93.238579
122.955711	19.025528
123.074539	36.405968
123.080498	4351.587402
123.091621	51.760948
123.294716	27.304934
125.006386	42.558971
129.102997	76.474022
132.081802	28.417858
132.891144	29.55855
132.909958	18.454319
132.916626	41.995804
132.920914	22.145985
132.953217	38.956314
132.965408	46.116665
132.985901	18.087755
132.995193	106.436882
133.002716	50.842575
133.02095	69.555656
133.030518	100.946205
133.043121	172.057663
133.053619	217.716217
133.065231	170517.734375
133.077988	5277.962402
133.087341	41.045864
133.092728	33.470551
133.145172	18.52965
133.179672	17.832434
133.194138	25.580442
133.251633	25.994156
133.39975	120.117195
133.407181	68.874779
133.51561	21.93718
133.593369	23.377914
133.61528	18.612093
133.647171	21.163624
133.688797	21.453327
133.705963	27.48439
133.740311	32.429798
133.751038	41.529926
133.80014	37.209656
133.822464	21.861568
133.835983	35.91993
133.846115	20.456371
133.864502	22.034332
133.879745	23.805937
133.888382	25.832396
133.908936	31.891624
133.972687	19.886425
133.980103	25.305708
134.007996	36.788116
134.027283	25.778551
134.044846	24.293442
134.055771	24.543409
134.086014	84.356926
134.111191	18.065739
134.12236	18.208843
134.15242	22.866659
134.174759	20.931387
134.216705	27.623861
134.237335	28.103399
134.250504	22.994528
134.328186	37.314926
134.347382	28.174419
134.499588	21.109169
134.54332	18.444853
135.010162	21.57077
135.040878	22.164286
135.329971	18.703667
149.060532	30.523296
151.020187	53.846786
182.061493	35.037415
236.094101	19.135288
252.138245	975.44751
253.148346	48.245609
280.133606	42.45335
298.143555	389.867432
299.148682	79.864571
299.182404	18.283655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211737
PEPMASS=340.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloro-2-methylbenzoic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C17H16ClNO3/c1-11-7-8-13(18)10-14(11)16(20)19-15(17(21)22)9-12-5-3-2-4-6-12/h2-8,10,15H,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
INCHIAUX=CHDRVLLQYBBPOJ-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211737
SCANS=254
379.064423	227.057892
425.10733	1805.230347
426.289642	314.309967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211738
PEPMASS=318.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloro-2-methylbenzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C17H16ClNO3/c1-11-7-8-13(18)10-14(11)16(20)19-15(17(21)22)9-12-5-3-2-4-6-12/h2-8,10,15H,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1
INCHIAUX=CHDRVLLQYBBPOJ-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211738
SCANS=255
100.075325	1203.947632
100.083847	11.321632
101.039253	21.550083
102.046669	54.130516
103.053947	306.426453
105.069794	77.319931
106.041534	238.83252
110.059731	20.807627
117.033562	7687.066895
117.045219	88.179489
117.069168	134.780563
117.080246	33.257988
117.846237	12.471851
117.858994	13.480931
118.054306	34.543564
119.048843	230.545624
120.05735	168.517807
125.083794	81.012733
126.092407	122.842186
129.044815	75.49118
129.101425	35.6143
129.11232	48.79488
130.041519	179.27562
131.049393	322.249298
134.035965	488.56131
134.039886	183.512344
134.097641	38.912094
137.058823	152.735199
144.056778	19.295958
145.028549	13468.394531
145.042206	137.730972
145.05101	22.0872
145.064774	223.536316
145.1586	34.660332
146.060562	65.788109
146.951965	30.624929
147.044556	876.989807
147.049377	53.637196
147.059616	28.503792
148.067825	34.880802
149.05957	2524.013428
149.070847	160.032745
151.0746	36.700588
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162.065689	42.655659
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177.054657	12101.304688
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177.076981	32.74511
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177.09436	72.66275
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178.04303	11.610571
178.099167	70.91497
188.072052	37.534767
202.08493	51.70491
202.121567	49.415333
203.124329	24.23403
203.132095	22.828514
205.086197	3619.381104
205.102219	51.551025
206.097107	55.152763
216.100327	52.328468
219.12439	21.872255
220.130508	113.504105
230.124542	25.312901
231.127502	492.785034
232.123535	65.731712
234.111053	55.50663
248.12796	400.21814
248.137634	48.733047
249.07576	2398.245361
249.099091	28.889671
250.032761	24.868452
250.143433	1619.355835
251.152176	86.076538
278.174774	406.981415
294.136444	97.183479
295.136292	55.088074
321.88205	37.53664
322.164917	21955.9375
322.180481	74.652779
322.189362	62.296837
322.1987	42.114231
322.22998	36.333302
323.179504	161.263046
323.590332	11.985401
324.128052	14.693172
325.922546	16.874054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211739
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dimethyl-benzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1
INCHI=InChI=1S/C18H19NO3/c1-12-8-13(2)10-15(9-12)17(20)19-16(18(21)22)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1
INCHIAUX=GGUIXVAWNFNTIC-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211739
SCANS=256
103.054764	86.640541
105.070076	431.405731
110.059311	87.566856
113.021324	379.059204
115.05352	252.835251
117.057419	51.436932
117.069511	492.068329
121.065559	77.98542
126.006111	40.043259
129.102097	90.963425
131.072235	25.281593
132.080627	179.185699
142.066101	23.311199
143.047424	31.488079
145.08548	15.220762
159.068649	30.192572
160.076324	33.740192
160.11232	4601.942871
160.129562	48.067947
188.107315	7337.855957
188.122589	12.712955
188.12825	18.644962
188.245422	94.472389
188.929001	14.974228
210.089172	1735.906616
210.100983	14.248213
227.103088	11.778831
228.100357	152.573807
228.130173	46.683575
236.090134	40.377865
241.100327	22.399632
242.109543	19.679323
256.131866	139.107132
268.228088	10.35986
299.175934	15.859334
299.182892	148.143219
300.120239	4244.092285
301.129395	16.940044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211740
PEPMASS=389.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_glycolic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1ccccc1)N(C(=O)CO)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C20H18N2O5/c23-12-18(24)22(17(20(26)27)10-13-6-2-1-3-7-13)19(25)16-11-14-8-4-5-9-15(14)21-16/h1-9,11,17,21,23H,10,12H2,(H,26,27)/t17-/m0/s1
INCHIAUX=GZCFKQPGXBFKLT-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211740
SCANS=257
103.055115	52.790695
105.070877	27.546717
107.085876	1872.193237
107.093758	49.005936
119.050148	24.24766
120.080917	3513.85791
120.087799	30.685984
129.530304	24.020679
134.475327	18.83194
134.721542	29.308235
134.89122	42.870361
134.913712	21.672632
134.931488	61.976868
134.987137	61.532948
135.019409	82.426262
135.039673	21.09161
135.047668	100.89135
135.059128	47.218372
135.064987	26.343031
135.069733	19.957479
135.07338	57.822742
135.081192	47.270443
135.086105	33.826355
135.09317	100.520149
135.099457	46.937267
135.105362	137.750931
135.117172	200198.421875
135.130875	4115.769531
135.139832	24.729324
135.203247	33.17173
135.217072	28.132765
135.234818	15.392805
135.269257	15.599531
135.312881	19.759949
135.367416	16.686319
135.454636	260.703613
135.461456	275.239044
135.578705	16.260441
135.642334	18.227192
135.676605	30.245007
135.68866	17.169588
135.737595	25.211102
135.747208	28.130493
135.763763	18.612696
135.808243	23.476091
135.817825	16.111067
135.841461	60.540649
135.873672	61.64381
135.896988	23.483393
135.902847	16.764606
135.92038	24.869667
135.941818	18.587189
135.962936	35.088921
135.97876	19.940155
135.9935	17.368378
136.019958	47.446754
136.037247	25.839066
136.045105	22.06542
136.05278	25.438667
136.073517	20.772598
136.08165	17.470575
136.089279	51.128338
136.096909	21.622787
136.101715	39.509296
136.108658	48.2024
136.136047	54.211685
136.142715	132.516449
136.170456	16.161186
136.199463	21.186468
136.236115	21.745974
136.247025	16.474707
136.27272	18.796476
136.292526	35.061665
136.30423	28.347281
136.31105	16.676523
136.361481	15.469673
136.3759	17.989761
136.403488	22.204191
136.464096	45.635315
136.471085	16.9848
136.582474	15.590908
136.784302	17.948862
136.845673	17.042252
137.078537	19.412807
137.256393	15.83707
137.564728	20.151356
163.105087	28.473581
163.111816	1111.838989
282.185303	1599.311279
282.194702	81.563705
283.183014	21.448936
291.19516	16.433256
300.196136	1456.630981
300.212708	30.189243
301.206726	38.117374
310.180481	1009.563843
310.189941	68.003098
311.178162	59.137062
327.249634	18.772083
328.173981	86.957497
328.190308	17406.167969
328.209412	151.635345
328.221191	44.978382
329.173431	17.009314
329.204773	73.894585
329.213593	86.108284
329.233704	82.106461
329.353516	20.987659
330.186707	28.265612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211741
PEPMASS=321.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2ccccc2n1
INCHI=InChI=1S/C19H16N2O3/c22-18(16-11-10-14-8-4-5-9-15(14)20-16)21-17(19(23)24)12-13-6-2-1-3-7-13/h1-11,17H,12H2,(H,21,22)(H,23,24)/t17-/m0/s1
INCHIAUX=XRNFCQYNTUWLRV-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211741
SCANS=258
103.054932	205.7966
105.069862	137.61618
107.04911	60.098156
108.020622	1842.54895
108.032349	19.644339
109.028488	4388.987793
109.037582	146.932297
109.064857	901.822144
109.735352	16.475153
119.04908	197.112488
120.080917	9755.269531
120.089134	137.17923
120.095459	186.413712
120.6576	17.850561
121.036942	25.714386
121.063515	58.917637
127.039185	606.804321
133.064041	3002.557861
133.076752	36.610455
135.044174	27.60635
136.029724	17.283474
136.051559	1698.358154
136.059723	147.24942
136.063187	45.707287
136.800873	22.729259
136.926514	28.847258
137.023483	14806.683594
137.034958	226.177048
137.040649	93.086945
137.048386	61.375969
137.059723	6683.562988
137.072113	91.526703
137.768234	14.294271
137.905273	10.766644
138.054611	41.384159
138.328171	19.145945
149.057816	124.739891
155.070435	1328.665771
155.106171	20.520853
163.049362	183.022537
163.058868	55.945015
164.070465	51.632557
165.054871	6541.20459
165.064194	141.162018
165.071548	59.966064
165.091766	1027.514282
166.071976	43.412155
166.085358	97.468399
182.01622	47.687073
183.101822	235.070114
193.08667	149.279388
209.045105	4665.82373
209.055191	59.003162
209.061188	67.146477
209.067703	44.870663
209.104034	33.598026
210.056854	15.95543
237.076752	345.768341
239.071716	24.508074
241.125702	74.642586
252.138596	524.319763
253.034561	139.584457
254.095474	52.554707
256.096649	120.417381
280.134216	656.917603
281.037476	30.332159
281.044983	31.714323
281.06546	41693.710938
281.077026	87.683823
281.086029	276.68158
281.092773	414.769501
281.101318	53.742966
281.213196	28.425236
281.257263	25.671034
281.368378	16.005358
281.563507	30.208395
282.083221	51.319641
282.378357	26.474663
282.618042	54.76968
282.794373	19.317688
283.065887	42.245838
283.076721	40.306953
283.958984	27.658766
285.13797	76.739182
328.114838	233.727219
356.151184	195.634979
357.129364	34.678158
373.116791	48.94883
400.138794	7491.19873
400.160736	181.458435
400.194214	11.854198
428.134857	323.424225
428.149933	15.096166
428.158264	23.315435
445.311462	46.537991
446.06308	76.064896
446.14444	3300.263428
446.175262	91.568153
447.141937	57.918045
447.154633	29.490482
447.173401	71.512993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211742
PEPMASS=300.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-phenylacetic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C17H17NO4/c19-14-8-6-13(7-9-14)11-16(20)18-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,18,20)(H,21,22)/t15-/m0/s1
INCHIAUX=XBRFTZWYYQDMJM-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211742
SCANS=259
120.080872	25760.076172
166.086639	3387.253662
202.122452	4107.433594
230.117523	6067.578125
276.159851	3249.7771
395.238953	92.885429
478.27652	1436.343994
505.26828	2821.561279
523.28009	13315.728516
525.283752	661.709045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211743
PEPMASS=509.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-tolyacetic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)N(C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)[C@@H](Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C29H36N2O6/c1-20-12-14-22(15-13-20)18-25(32)31(24(27(34)35)17-21-9-6-5-7-10-21)26(33)23-11-8-16-30(19-23)28(36)37-29(2,3)4/h5-7,9-10,12-15,23-24H,8,11,16-19H2,1-4H3,(H,34,35)/t23?,24-/m0/s1
INCHIAUX=RAJPPRXHEPZXKS-CGAIIQECSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211743
SCANS=260
105.068871	192.653214
146.095993	148.828339
323.136841	79.631012
471.226807	936.043091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211744
PEPMASS=446.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-methyl-3-furoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)N(C(=O)c1cccc(-n2cnnn2)c1)[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C23H19N5O5/c1-15-19(10-11-33-15)22(30)28(20(23(31)32)12-16-6-3-2-4-7-16)21(29)17-8-5-9-18(13-17)27-14-24-25-26-27/h2-11,13-14,20H,12H2,1H3,(H,31,32)/t20-/m0/s1
INCHIAUX=NTZVIOFICGQOLI-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211744
SCANS=261
103.054337	1115.723633
105.07003	12261.952148
105.076126	267.818909
105.081284	146.300766
105.09008	74.103226
105.595657	12.506104
105.752106	31.399698
106.907349	21.109678
107.049042	793.141052
107.085907	152.53447
117.069702	867.878296
118.077339	907.369324
119.070206	84.14624
119.077667	66.585251
119.085686	30799.015625
119.097908	190.735306
119.991707	73.158112
120.054298	38.201317
120.080864	65111.867188
120.092117	1130.117188
120.103722	76.410126
120.153084	47.131325
120.290718	20.393856
120.511688	22.957478
120.647377	16.57526
120.773659	13.005397
120.808044	20.354156
120.969666	16.124887
121.015114	35.076172
121.043991	21.838257
121.102837	49.921925
121.260529	25.788713
121.471977	23.798702
121.513649	13.658122
121.528374	17.602943
121.680038	25.988058
123.594048	20.354748
131.049469	1400.996582
133.101471	690.363647
148.074615	66.418327
149.059814	905.104492
150.062653	127.643944
159.060684	31.28384
160.809677	86.406395
160.853348	71.681343
160.942078	54.346321
160.981888	20.962826
161.044785	127.067825
161.069626	71.069031
161.091904	43.401512
161.116531	181.560181
161.132782	191319.78125
161.148193	3941.594482
161.155579	130.155182
161.166611	77.116241
161.381943	17.887396
161.500671	204.385757
161.508011	259.012512
161.689346	17.376871
161.714661	15.499881
161.758179	21.692022
161.785217	36.165432
161.795074	13.832521
161.855148	17.211521
161.900925	56.354828
161.909103	42.947937
161.921112	45.726871
161.963593	80.705269
162.004898	18.767761
162.012756	27.107279
162.020447	36.347061
162.032761	23.067303
162.045563	23.603176
162.10701	19.370905
162.116562	19.103561
162.162643	105.088753
162.170074	32.072361
162.245163	38.148613
162.273895	28.208181
162.289185	14.165849
162.298599	10.188412
162.355652	48.521305
162.397049	20.159801
162.428009	37.423653
162.571121	13.313363
162.669418	18.049128
162.707336	18.195362
162.723358	19.513521
162.801651	19.453581
162.925766	34.562038
162.950638	34.389454
163.50383	22.971748
163.751892	12.334067
163.807037	34.959095
166.086548	34927.710938
166.100113	223.491196
166.989258	34.731007
263.177063	37.808041
308.200134	3368.824463
308.215424	152.585129
308.228394	24.917925
336.193726	325.029266
337.201385	65.141197
354.206116	4663.906738
354.233978	58.383476
355.245667	15.863726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211745
PEPMASS=468.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-methyl-3-furoic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)N(C(=O)c1cccc(-n2cnnn2)c1)[C@@H](Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C23H19N5O5/c1-15-19(10-11-33-15)22(30)28(20(23(31)32)12-16-6-3-2-4-7-16)21(29)17-8-5-9-18(13-17)27-14-24-25-26-27/h2-11,13-14,20H,12H2,1H3,(H,31,32)/t20-/m0/s1
INCHIAUX=NTZVIOFICGQOLI-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211745
SCANS=262
105.070305	1553.752563
105.078506	161.908646
114.092461	85.592308
115.075127	3907.722656
115.090355	163.129181
120.080788	13229.035156
120.091484	638.508789
121.065216	57.022419
131.048096	317.34613
149.060043	513.119263
166.086395	8293.756836
166.101791	42.574501
216.136871	1230.015259
234.148895	2063.432129
236.24968	16.21833
262.143677	9147.084961
262.157074	50.714668
263.139496	85.44915
280.155182	2276.673096
330.210297	102.306526
348.21814	875.203491
376.211609	2327.886963
394.221924	1436.047852
480.274261	2976.563477
508.17218	195.44046
508.268494	1888.72876
524.213501	78.111961
525.160645	53.201599
525.291138	50.214619
526.236633	82.865166
526.280212	5187.847656
528.225403	53.069717
529.467834	14.732112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211746
PEPMASS=346.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H19NO3/c24-21(23-20(22(25)26)15-16-7-3-1-4-8-16)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,23,24)(H,25,26)/t20-/m0/s1
INCHIAUX=HWLNAJHPYNDARJ-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211746
SCANS=263
105.068855	542.303955
133.065308	5420.197266
133.076035	142.954056
248.168381	449.092712
276.161377	655.977905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211747
PEPMASS=554.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-phenylalanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)N(C(=O)c2ccc3ccccc3n2)[C@@H](Cc2ccccc2)C(=O)O)C1
INCHI=InChI=1S/C30H33N3O6/c1-30(2,3)39-29(38)32-17-9-13-22(19-32)26(34)33(25(28(36)37)18-20-10-5-4-6-11-20)27(35)24-16-15-21-12-7-8-14-23(21)31-24/h4-8,10-12,14-16,22,25H,9,13,17-19H2,1-3H3,(H,36,37)/t22?,25-/m0/s1
INCHIAUX=UJHAGNVKBZFVQZ-TUXUZCGSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211747
SCANS=264
247.057434	143.178452
525.173035	23521.292969
525.196594	507.535706
525.335388	32.339737
526.207581	191.259094
528.648804	20.38195
528.966614	34.349346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211748
PEPMASS=364.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_L-phenylalanine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C22H18FNO3/c23-19-14-17(11-12-18(19)16-9-5-2-6-10-16)21(25)24-20(22(26)27)13-15-7-3-1-4-8-15/h1-12,14,20H,13H2,(H,24,25)(H,26,27)/t20-/m0/s1
INCHIAUX=JSOHJGLMPFXQLO-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211748
SCANS=265
100.079788	222.0
100.089745	101.0
100.464066	48.0
102.127205	5360.915039
103.272949	25.0
105.070183	556.0
107.930588	94.0
108.081726	221.0
116.084	128.0
117.069244	121.0
121.099434	289.0
123.080307	98.0
126.090782	1488.390015
126.096924	255.60994
133.100143	108.0
143.049545	91.0
145.066574	100.0
145.127106	23.0
170.151749	219.0
170.156479	116.0
171.078278	143.0
188.165573	107.0
189.167221	243.0
197.095734	72.0
198.127869	323.0
209.134567	136.0
214.154358	106.0
214.163559	73.0
224.109131	137.0
225.149567	93.0
230.259171	41.0
256.302429	46.0
258.148804	97.0
259.202179	13.0
266.581818	24.0
275.152985	136.0
287.155792	145.0
290.213898	182.0
293.153778	152.0
293.167206	43.0
301.107605	82.0
302.22876	74.0
318.233398	82.0
319.169861	65.0
346.15451	103.0
346.20816	168.0
346.215973	309.0
346.236328	128.0
346.262634	82.0
364.225647	852.0
366.995697	43.0
375.250916	238.0
377.263306	94.0
379.245728	38.0
380.111816	118.0
391.569458	11.0
392.256226	264.0
392.268341	116.0
396.235779	23.0
406.148163	62.0
418.171906	105.0
434.292206	171.315796
434.306152	90.0
434.332336	83.0
435.268982	139.0
435.302185	359.0
436.190216	85.0
436.216461	70.0
436.248932	2400.683838
436.328003	11.0
437.15097	74.0
437.214264	149.0
437.279938	88.0
437.309479	62.0
439.361359	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211749
PEPMASS=375.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=m-tolyacetic-acid_cyclohexanecarboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(CC(=O)NC(=O)C[C@H](NC(=O)C2CCCCC2)C(=O)O)c1
INCHI=InChI=1S/C20H26N2O5/c1-13-6-5-7-14(10-13)11-17(23)22-18(24)12-16(20(26)27)21-19(25)15-8-3-2-4-9-15/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3,(H,21,25)(H,26,27)(H,22,23,24)/t16-/m0/s1
INCHIAUX=JWGDYPWNTQWQOY-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211749
SCANS=266
102.128593	320.958893
110.096291	206.373871
113.059532	53.866901
116.035042	55.591675
128.107147	436.352783
133.06105	273.785553
140.10817	144.360413
154.122177	579.525879
156.101074	440.64212
156.107773	30.198792
180.103088	112.334328
184.096664	280.132477
198.113846	454.130341
226.107666	548.079468
269.148895	178.14389
272.161041	42.496899
299.123657	128.126984
316.151398	110.878609
358.160187	592.320129
375.186707	2710.110596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211750
PEPMASS=497.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_p-toluic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)N[C@@H](CC(=O)NC(=O)c1ccc(C)cc1)C(=O)O
INCHI=InChI=1S/C27H32N2O7/c1-16-6-8-19(9-7-16)24(33)29-23(32)14-21(25(34)35)28-22(31)12-17(2)10-11-27(36)18(3)13-20(30)15-26(27,4)5/h6-13,21,36H,14-15H2,1-5H3,(H,28,31)(H,34,35)(H,29,32,33)/b11-10?,17-12-/t21-,27?/m0/s1
INCHIAUX=RPZAHXLYUUEMBN-FSYKANEPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211750
SCANS=267
100.111847	96.0
111.07962	121.0
116.031654	125.0
123.056572	506.0
123.115257	11.0
125.095871	107.0
129.09201	108.0
133.060394	99.0
140.081848	368.0
167.102112	143.0
192.033188	32.0
192.057129	97.0
192.07019	116.0
192.077103	312.0
192.085419	124.0
209.100647	131.0
210.825684	39.0
211.028687	73.0
227.067337	104.0
235.072083	60.0
237.099167	88.0
243.129776	72.0
256.056152	27.0
267.133514	120.0
289.029907	90.0
294.020386	102.0
311.05426	93.0
311.065338	11.0
358.155792	100.0
360.117218	114.0
365.063782	110.0
365.168823	99.0
365.183472	369.0
434.198425	42.0
435.189636	97.367348
449.117004	82.0
452.217773	73.0
462.198456	179.0
463.181549	68.0
479.22168	208.0
479.269806	73.0
480.20813	365.090363
480.221497	99.0
497.236176	820.383667
497.259949	114.0
498.640808	27.0
500.016571	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211751
PEPMASS=191.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cccc(c1)n2cnnn2
INCHI=InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
INCHIAUX=UNTMKIYQHROFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211751
SCANS=268
103.018318	1191.337646
108.045509	1084.029419
117.045242	6671.810547
118.046486	74.629272
119.060326	30674.130859
119.079338	1254.488525
121.028709	4123.348633
121.038681	1379.71875
121.048225	44.890934
135.055237	30.395235
139.037704	1044.525757
145.038666	3574.472412
145.045059	387.776367
145.051788	2087.670166
148.038757	15372.236328
148.045959	48.32333
191.045013	496.56781
191.056824	15081.325195
191.075745	209.520905
209.06076	36.38607
820.641296	67.289574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211752
PEPMASS=461.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_4-methoxy-2-methylbenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NC(=O)C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1
INCHI=InChI=1S/C26H24N2O6/c1-16-14-20(34-2)12-13-21(16)25(31)28-23(29)15-22(26(32)33)27-24(30)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-14,22H,15H2,1-2H3,(H,27,30)(H,32,33)(H,28,29,31)/t22-/m0/s1
INCHIAUX=WMBBNVZXYKUVOX-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211752
SCANS=269
125.034424	5013.912598
153.064255	566.101929
197.054932	1159.655518
294.071533	92.849411
443.154999	55.542229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211753
PEPMASS=384.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_1H-indole-2-carboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N[C@@H](CC(=O)NC(=O)c1cc2ccccc2[nH]1)C(=O)O
INCHI=InChI=1S/C20H21N3O5/c1-2-3-4-5-10-17(24)22-16(20(27)28)12-18(25)23-19(26)15-11-13-8-6-7-9-14(13)21-15/h1,6-9,11,16,21H,3-5,10,12H2,(H,22,24)(H,27,28)(H,23,25,26)/t16-/m0/s1
INCHIAUX=NTXUSVZZJOSRSX-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211753
SCANS=270
102.127487	280.69632
116.034286	111.283844
124.019447	2725.030518
133.061325	2016.770752
145.027512	40.121861
226.107285	113.068062
252.101624	500.757141
295.146118	443.917114
321.122925	674.987915
366.146576	137.995453
367.041016	107.826691
367.12735	803.072937
385.21402	106.360428
385.224426	135.820099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211754
PEPMASS=191.962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dichloroisonicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cc(Cl)nc(Cl)c1
INCHI=InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
INCHIAUX=SQSYNRCXIZHKAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211754
SCANS=271
100.003456	41.587582
100.997078	1661.853638
109.979202	272.143127
111.996002	584.38208
127.989937	5333.574219
137.972931	81.171341
145.957123	23.447435
146.962738	19.837746
146.969345	43.723392
155.984985	6377.740234
155.998322	35.454964
156.98288	19.913343
173.995941	643.088318
191.069565	696.407593
191.961563	14035.496094
191.9776	68.947533
192.983276	14.80473
193.239807	25.578665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211755
PEPMASS=365.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_4-acetylbutyric-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N[C@@H](CC(=O)NC(=O)c1ccccc1O)C(=O)O
INCHI=InChI=1S/C17H20N2O7/c1-10(20)5-4-8-14(22)18-12(17(25)26)9-15(23)19-16(24)11-6-2-3-7-13(11)21/h2-3,6-7,12,21H,4-5,8-9H2,1H3,(H,18,22)(H,25,26)(H,19,23,24)/t12-/m0/s1
INCHIAUX=KPPBVVFXWDDDKX-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211755
SCANS=272
100.039574	290.065948
107.049423	4027.333496
107.057404	92.236366
107.063248	13.283418
108.055092	205.236832
113.07119	582.636597
113.774376	32.839897
114.054962	626.021179
133.065582	119.871346
135.079468	125.541626
141.066605	63.702145
142.050705	607.310791
159.076645	1879.43396
161.058624	49.701252
172.078247	61.175671
177.054245	10.421979
179.070679	282.491974
188.068817	45.086967
198.091568	26.458876
222.077393	60.566471
234.082275	77.040268
250.107788	227.698822
260.091248	106.253197
319.125916	57.660309
320.111633	157.95018
348.105164	125.753311
348.114105	26.833242
365.133911	1758.485352
365.158386	48.885117
365.16983	49.481476
367.21347	20.933237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211756
PEPMASS=349.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_furan-2-carboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC(=O)C[C@H](NC(=O)c2ccco2)C(=O)O)nn1C
INCHI=InChI=1S/C15H16N4O6/c1-8-6-9(18-19(8)2)13(21)17-12(20)7-10(15(23)24)16-14(22)11-4-3-5-25-11/h3-6,10H,7H2,1-2H3,(H,16,22)(H,23,24)(H,17,20,21)/t10-/m0/s1
INCHIAUX=VPUHDZZOQCBKPV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211756
SCANS=273
307.08374	88.604797
308.070831	186.234467
349.115326	3341.155762
349.128693	211.529541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211757
PEPMASS=381.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_4-hydroxy-phenylacetic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NC(=O)C[C@H](NC(=O)CCCCCO)C(=O)O
INCHI=InChI=1S/C18H24N2O7/c21-9-3-1-2-4-15(23)19-14(18(26)27)11-17(25)20-16(24)10-12-5-7-13(22)8-6-12/h5-8,14,21-22H,1-4,9-11H2,(H,19,23)(H,26,27)(H,20,24,25)/t14-/m0/s1
INCHIAUX=BJAZEZOVUWMYCP-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211757
SCANS=274
110.408585	13.0
111.101143	109.0
121.02758	1122.0
122.186432	13.0
126.003937	120.0
132.37645	13.0
133.06221	467.0
155.512421	13.0
172.152435	13.0
180.1017	109.0
185.005646	83.0
190.153	13.0
192.311874	13.0
205.782211	13.0
226.109848	124.0
231.091766	150.0
244.336151	15.0
244.350876	15.0
250.10968	146.0
253.12915	74.0
261.145294	156.0
262.408234	13.0
293.91803	121.0
313.491058	13.0
318.128632	277.0
354.40564	13.0
364.140106	136.0
368.414398	13.0
376.562225	13.0
380.991364	160.0
381.166138	104.0
382.307678	123.0
383.530853	11.0
470.351349	13.0
483.812286	13.0
525.449707	13.0
548.625732	13.0
572.211853	13.0
807.163391	13.0
823.234924	13.0
841.267761	13.0
866.194763	13.0
965.711731	13.0
1010.157776	13.0
1078.443848	13.0
1109.633301	13.0
1165.890503	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211758
PEPMASS=390.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_1H-indole-2-carboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)NC(=O)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O
INCHI=InChI=1S/C19H23N3O6/c23-9-5-1-2-8-16(24)22-17(25)11-15(19(27)28)21-18(26)14-10-12-6-3-4-7-13(12)20-14/h3-4,6-7,10,15,20,23H,1-2,5,8-9,11H2,(H,21,26)(H,27,28)(H,22,24,25)/t15-/m0/s1
INCHIAUX=FZACAGWVKOZOSJ-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211758
SCANS=275
130.064026	110.101273
144.07843	78.165985
158.096939	237.079636
168.081573	303.944794
186.091751	1483.806152
212.071442	729.987
214.122925	249.183105
230.081558	345.455383
258.112213	3028.864258
373.133057	102.999786
373.143829	259.610962
389.250214	21.366535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211759
PEPMASS=181.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211759
SCANS=276
105.070351	1886.929565
107.023003	32.927528
107.085533	4079.390869
107.097191	33.53336
109.039787	62.837086
117.069702	46.857235
117.080956	20.022997
119.082535	55.305912
120.952766	199.733459
122.948685	41.275539
125.063499	40.542942
133.064926	44.962208
133.101196	3717.018555
135.116898	7110.397949
135.130463	69.604095
135.153076	13.409142
136.125107	25.501738
136.132782	42.245548
138.96402	288.886749
140.958435	90.428368
145.100739	363.927399
151.112381	83.344719
156.975006	31.433775
161.095825	249.200317
179.106064	104.211891
179.112411	45.155807
180.112228	34.429298
180.138428	731.429565
181.047211	33.943859
181.113052	1181.923462
181.122208	23983.998047
181.134872	69.377167
182.135056	25.284903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211760
PEPMASS=310.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitrobenzoic-acid_formic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN[C@@H](CC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
INCHI=InChI=1S/C12H11N3O7/c16-6-13-9(12(19)20)5-10(17)14-11(18)7-1-3-8(4-2-7)15(21)22/h1-4,6,9H,5H2,(H,13,16)(H,19,20)(H,14,17,18)/t9-/m0/s1
INCHIAUX=LPXPJQYDMWJRJU-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211760
SCANS=277
106.993179	81.544022
155.085205	45.395515
170.074432	36.38327
181.059692	785.129028
181.06749	200.661606
182.075119	51.165874
197.051788	51.440964
199.069443	441.87674
199.078674	49.45454
215.064774	44.114151
225.048752	541.896179
243.060043	343.320038
245.022888	46.274426
250.032715	53.810081
269.038849	3326.019287
269.054504	26.851078
269.060425	10.427338
269.997009	95.075317
270.051605	37.110413
287.050201	1099.989624
292.029663	48.46703
305.059387	94.957802
309.200714	104.315208
310.066162	67.401749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211761
PEPMASS=385.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyrazine-2-carboxylic-acid_3(p-tolyl)propionic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)c2cnccn2)C(=O)O)cc1
INCHI=InChI=1S/C19H20N4O5/c1-12-2-4-13(5-3-12)6-7-16(24)23-17(25)10-14(19(27)28)22-18(26)15-11-20-8-9-21-15/h2-5,8-9,11,14H,6-7,10H2,1H3,(H,22,26)(H,27,28)(H,23,24,25)/t14-/m0/s1
INCHIAUX=NBJQKAZFWQHOQZ-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211761
SCANS=278
100.040108	159.638885
113.071144	507.074768
113.075897	55.263588
114.055664	77.324181
139.046036	53.513359
140.03215	73.239075
142.050293	434.241089
142.058548	69.068703
159.076904	1385.326782
168.027008	51.87162
178.078644	57.543446
179.086975	544.507385
179.103806	64.971992
184.070023	35.337284
197.074081	86.133324
199.092026	3508.686523
199.111282	87.409447
225.105988	51.347633
270.125916	58.161289
339.148438	124.340584
357.15918	48.207386
385.154633	1754.784302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211762
PEPMASS=387.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_6-heptynoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NC(=O)C[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O
INCHI=InChI=1S/C21H26N2O5/c1-3-4-5-6-7-18(24)23-20(26)14-17(21(27)28)22-19(25)13-12-16-10-8-15(2)9-11-16/h1,8-11,17H,4-7,12-14H2,2H3,(H,22,25)(H,27,28)(H,23,24,26)/t17-/m0/s1
INCHIAUX=UDXWTDFWVBCTHY-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211762
SCANS=279
101.059464	527.897522
147.11734	432.559052
175.015656	3765.004639
232.082031	103.479729
275.068848	141.489044
331.130798	9678.299805
331.147552	262.696808
387.192596	4601.252441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211763
PEPMASS=307.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_formic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NC(=O)C[C@H](NC=O)C(=O)O)cc1
INCHI=InChI=1S/C15H18N2O5/c1-10-2-4-11(5-3-10)6-7-13(19)17-14(20)8-12(15(21)22)16-9-18/h2-5,9,12H,6-8H2,1H3,(H,16,18)(H,21,22)(H,17,19,20)/t12-/m0/s1
INCHIAUX=UFAALXJATKLALG-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211763
SCANS=280
103.054802	555.042297
104.057434	52.114986
106.064934	54.283089
107.04863	2261.483643
107.055557	65.589989
107.060463	266.145844
108.032127	1288.55603
109.065834	82.393486
115.053749	188.070526
121.039337	71.231697
121.045334	1075.618652
133.044785	127.525383
134.049896	215.35849
135.055237	199.600586
146.044693	63.050137
152.05986	66.394417
152.072205	461.891785
153.071228	313.475952
159.059097	240.290192
162.058762	78.337944
165.070419	89.239288
166.076279	106.516823
171.061188	349.924194
172.062576	214.05986
177.070099	1428.032959
178.078217	8076.140625
178.089523	272.652466
178.098297	71.962425
178.561081	63.647911
179.070847	104.635513
179.085632	15269.728516
179.095947	347.377075
179.121155	48.98938
180.101883	157.253387
183.049133	69.324066
183.060928	3288.547852
183.075897	67.406082
184.068253	7619.077148
185.079514	101.483681
187.066116	53.504654
190.079376	118.029175
194.118851	514.826294
196.061523	185.442383
196.069611	297.255646
197.076416	2621.266846
197.096436	65.808159
199.024948	65.769577
199.078934	105.843475
199.092072	41669.515625
199.107346	237.258789
199.11496	58.536461
200.151016	51.643314
202.080948	53.535774
205.1017	84.544426
210.079773	72.195961
215.086105	84.070137
218.072281	58.331398
218.094559	144.223557
220.06691	155.182663
222.083099	73.910553
224.090607	75.286255
235.092163	185.478363
236.164139	239.574005
237.094254	203.256378
238.1008	61.446938
239.104385	58.162357
244.09996	134.277985
245.096497	156.277985
247.069534	70.744545
249.107941	92.825706
251.098495	73.307037
252.118729	712.91156
253.104156	275.895447
254.105362	99.277733
259.119934	78.506592
263.098816	221.550934
264.105804	1492.863647
264.194733	134.711472
265.112244	50.016186
266.137024	704.626709
277.115021	48.933041
279.096802	82.084152
279.128601	6286.825684
279.141876	94.057411
280.114044	83.208046
287.119781	397.844879
288.122772	74.740982
289.112549	176.389786
291.090332	295.276031
292.101379	488.379639
293.104675	97.129868
297.195984	57.449493
306.16803	54.215858
306.208069	74.858673
306.990173	51.324509
307.048401	69.844017
307.100952	67.267563
307.124451	120577.015625
307.145355	2939.267822
307.153564	79.403152
307.633911	84.428223
308.111786	133.198181
308.180389	45.848522
308.18692	2269.881104
308.193512	108.829987
308.225677	73.423317
308.293579	52.195885
309.184357	400.656372
310.070557	68.91832
325.134888	44.990883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211764
PEPMASS=443.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_3-hydroxy-2-methylbenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(=O)N[C@@H](CC(=O)NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O
INCHI=InChI=1S/C18H22N2O11/c1-7-8(3-2-4-10(7)22)16(28)19-9(18(30)31)5-12(24)20-17(29)15(27)14(26)13(25)11(23)6-21/h2-4,6,9,11,13-15,22-23,25-27H,5H2,1H3,(H,19,28)(H,30,31)(H,20,24,29)/t9-,11-,13+,14-,15-/m0/s1
INCHIAUX=SSOZEMXIJICOEN-IJSGKQKWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211764
SCANS=281
163.046783	95.508385
258.041931	156.823669
275.065796	383.216492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211765
PEPMASS=285.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NC(=O)C[C@H](N)C(=O)O
INCHI=InChI=1S/C12H13FN2O5/c1-20-8-4-2-3-6(13)10(8)11(17)15-9(16)5-7(14)12(18)19/h2-4,7H,5,14H2,1H3,(H,18,19)(H,15,16,17)/t7-/m0/s1
INCHIAUX=LIQNGCGNPUVUAF-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211765
SCANS=282
109.03524	233.0
109.486351	491.0
118.050865	167.0
118.054924	110.0
124.042358	110.0
129.165192	540.0
139.998566	128.0
146.042526	116.0
168.88739	491.0
174.032532	281.0
190.124847	137.0
192.044922	254.0
192.057129	32.0
193.027054	401.0
218.058044	1048.0
235.18045	113.0
249.17662	107.0
263.077789	75.0
268.693939	491.0
289.059265	98.0
290.04425	3364.638672
291.580139	25.0
293.320587	11.0
307.071808	4504.443848
307.094757	143.0
308.066864	292.0
308.417297	14.0
308.665588	23.0
312.82959	540.0
339.162659	493.0
343.620026	493.0
351.278412	493.0
370.890533	493.0
406.642365	491.0
460.821838	491.0
523.10498	491.0
536.756836	491.0
539.876099	491.0
633.254028	491.0
648.345886	493.0
671.113464	493.0
691.413147	493.0
697.489014	11.0
834.793335	542.0
893.080811	493.0
1031.292603	493.0
1038.001587	491.0
1061.285767	491.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211766
PEPMASS=289.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisic-acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
INCHI=InChI=1S/C12H14N2O5/c1-19-8-4-2-7(3-5-8)11(16)14-9(12(17)18)6-10(13)15/h2-5,9H,6H2,1H3,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
INCHIAUX=NUGMDZCFJLZWGK-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211766
SCANS=283
103.042313	135.02684
104.026085	2190.620605
105.102165	96.537544
116.035683	124.207787
202.815598	51.291664
202.935425	12276.623047
202.9505	352.803314
202.968948	74.531898
203.825317	30.523979
203.983749	57.871056
204.261993	11.921347
204.951935	206.529602
214.294724	46.971981
220.944244	154.190384
227.928513	58.307766
229.947281	215.748428
230.832489	32.493851
230.898758	194.94696
230.929977	97164.460938
230.942398	1103.224243
230.948425	607.445679
230.96106	60.207619
230.978714	16.822035
231.053085	25.79981
231.372559	58.539364
231.632294	31.649122
231.757217	13.198859
231.886337	14.887152
231.960266	61.479259
231.983185	15.490955
232.008606	20.457994
232.015823	33.519188
232.12912	13.808558
232.196762	14.523655
232.202637	63.952892
232.415131	21.540464
232.805649	18.252264
233.293533	11.489481
235.12114	11.533636
247.956299	3434.315674
299.954956	39.84277
303.948517	115.273811
316.981812	503.588196
317.962067	3089.634277
317.973297	47.73238
318.958618	82.144791
327.945038	467.697113
328.947937	54.291454
344.973724	189.375504
345.956543	14715.412109
345.969421	80.809776
345.975861	107.562866
345.983948	92.67411
346.94397	103.917885
347.634857	17.209171
347.95813	45.913975
362.984253	1132.167969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211767
PEPMASS=297.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1
INCHI=InChI=1S/C13H16N2O6/c1-20-7-3-4-10(21-2)8(5-7)12(17)15-9(13(18)19)6-11(14)16/h3-5,9H,6H2,1-2H3,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
INCHIAUX=NBZKNLGUQVHSSH-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211767
SCANS=284
229.685272	12.0
255.102036	11.0
288.594849	11.0
290.155121	11.0
381.773499	11.0
416.673645	11.0
457.214661	11.0
496.370758	11.0
522.946899	11.0
637.291809	11.0
674.20929	11.0
700.021545	11.0
744.033508	11.0
870.730652	11.0
899.174072	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211768
PEPMASS=295.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
INCHI=InChI=1S/C15H22N2O4/c16-12(18)4-11(13(19)20)17-14(21)15-5-8-1-9(6-15)3-10(2-8)7-15/h8-11H,1-7H2,(H2,16,18)(H,17,21)(H,19,20)/t8?,9?,10?,11-,15?/m0/s1
INCHIAUX=YFAFLKSEYHRFEL-QBILUMQKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211768
SCANS=285
111.003487	13.0
201.621857	13.0
255.423218	11.0
301.587524	13.0
328.169342	13.0
400.269897	13.0
433.066833	13.0
466.978455	12.0
560.921997	13.0
580.915771	13.0
587.719116	13.0
699.896851	11.0
709.0177	13.0
715.371887	11.0
742.132629	12.0
813.727112	12.0
1041.48584	13.0
1079.558228	13.0
1123.151367	13.0
1156.065186	13.0
1162.35376	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211769
PEPMASS=331.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C[C@H](NC(=O)c1ccc(-c2ccccc2)c(F)c1)C(=O)O
INCHI=InChI=1S/C17H15FN2O4/c18-13-8-11(6-7-12(13)10-4-2-1-3-5-10)16(22)20-14(17(23)24)9-15(19)21/h1-8,14H,9H2,(H2,19,21)(H,20,22)(H,23,24)/t14-/m0/s1
INCHIAUX=MFGFXUQJMRGMGI-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211769
SCANS=286
102.127075	110.88504
110.096085	94.529755
111.080772	650.319092
115.05043	183.463516
116.033257	301.388794
128.106583	109.881302
128.115021	76.195282
129.092606	304.897522
133.060791	4387.287109
133.068298	204.397644
152.933945	41.308453
153.034851	18508.09375
153.0448	124.3564
153.050842	42.457203
153.065659	38.955521
171.04567	87.524345
180.09938	154.124207
197.133362	48.215843
198.111404	486.188629
215.139328	101.387482
225.123825	404.605103
226.106552	1581.469238
243.134186	2396.228027
244.131668	196.281693
343.063721	200.394592
350.138641	522.21051
351.194855	24.03956
367.171906	56.621876
368.148712	147.688446
395.162567	54.320927
396.146851	1130.912842
397.165131	57.269062
413.173859	682.374451
414.167145	167.098389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211770
PEPMASS=401.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_thianaphthene-2-carboxylic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)N[C@@H](CC(=O)NC(=O)c1cc2ccccc2s1)C(=O)O
INCHI=InChI=1S/C19H16N2O6S/c1-10-12(6-7-27-10)17(23)20-13(19(25)26)9-16(22)21-18(24)15-8-11-4-2-3-5-14(11)28-15/h2-8,13H,9H2,1H3,(H,20,23)(H,25,26)(H,21,22,24)/t13-/m0/s1
INCHIAUX=PMBINVSJUDKFIW-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211770
SCANS=287
103.02771	217.122253
147.016891	518.674316
219.039673	634.252136
443.105988	2223.537354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211771
PEPMASS=413.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dimethylbenzoic-acid_4-methoxy-2-methylbenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N[C@@H](CC(=O)NC(=O)c2c(C)cccc2C)C(=O)O)c(C)c1
INCHI=InChI=1S/C22H24N2O6/c1-12-6-5-7-13(2)19(12)21(27)24-18(25)11-17(22(28)29)23-20(26)16-9-8-15(30-4)10-14(16)3/h5-10,17H,11H2,1-4H3,(H,23,26)(H,28,29)(H,24,25,27)/t17-/m0/s1
INCHIAUX=NYHUFHWVEKSYBM-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211771
SCANS=288
100.010796	63.002678
100.016907	33.726547
100.076027	201.078995
105.070457	446.076904
107.048164	25.315964
107.058258	17.17942
107.085762	5802.853516
107.093628	87.921158
107.101479	23.571367
109.065247	34.403206
109.085144	33.882912
109.101357	906.241333
109.109703	27.756842
109.1166	18.618622
110.060425	71.282692
110.096344	20.278967
111.080925	1020.440735
111.116966	533.109009
114.090973	186.670288
115.050606	84.609451
116.034462	6088.631836
116.044174	43.831387
116.04718	35.590515
116.055672	15.504596
117.04673	32.053574
119.085907	59.353657
120.09446	43.059708
121.065765	25.859512
124.075134	58.933716
125.132446	117.423889
126.136917	27.802959
128.107864	77.715408
128.142609	98.235992
131.086975	18.299887
132.994156	12.180291
133.025421	20.700443
133.049515	10.997812
133.060852	27979.857422
133.070358	38.243526
133.075439	148.566803
133.085892	28.643341
133.100754	192.914612
133.104965	38.288387
133.184586	11.464395
133.309692	10.364643
133.636566	14.43564
133.920395	12.79315
134.044815	19.312355
134.057846	249.711685
134.120514	15.578487
134.176193	19.629536
134.237503	11.219089
134.318848	11.349176
134.986786	13.36502
135.090088	29.846388
135.116989	12254.958008
135.125671	85.723251
135.13678	14.428878
135.890656	11.143534
135.949249	12.346854
136.106979	23.067669
137.119766	22.367437
142.050171	153.776245
151.110764	63.345295
152.143433	306.406219
152.983109	12.251944
153.127533	4461.062012
153.139343	57.804344
154.365814	11.460826
156.06723	145.391342
159.118378	43.143883
166.084473	42.279697
170.046371	126.773384
170.081894	117.596481
170.154297	1416.55188
171.980789	19.597719
177.128113	27.21847
178.130051	27.864616
178.155365	25.921345
180.13829	331.005859
184.058365	66.394196
187.109879	53.03336
194.080093	15.689775
194.15451	37.926361
195.140686	44.506447
196.170181	206.356094
198.074585	69.218185
198.147324	124.692291
205.123032	116.657829
208.132919	99.281357
212.093018	248.540283
222.149521	1584.223755
222.161423	75.161232
226.106705	141.340729
226.143936	292.027496
233.118256	40.478283
239.175446	63.362206
240.159073	2220.949463
240.168289	23.467373
240.173492	80.288094
249.158691	45.859013
250.143951	382.828094
267.170166	75.746956
267.177155	19.781097
268.143494	24.158096
268.154175	5904.702148
268.167175	17.044371
285.180664	209.684906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211772
PEPMASS=285.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NC(=O)C[C@H](N)C(=O)O
INCHI=InChI=1S/C14H24N2O4/c1-2-3-4-5-6-7-8-9-12(17)16-13(18)10-11(15)14(19)20/h2,11H,1,3-10,15H2,(H,19,20)(H,16,17,18)/t11-/m0/s1
INCHIAUX=SPKRGYABEPCDEW-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211772
SCANS=289
102.127525	54.689445
116.035179	312.012268
130.063599	22.41836
133.060974	1646.141479
171.060654	38.037079
178.076843	182.690964
179.085266	911.454529
179.100342	13.36995
183.060745	111.80954
184.068085	325.299103
197.076965	268.91217
199.091949	9175.836914
199.114182	54.546284
199.118729	42.366955
199.836151	19.078787
200.104935	17.782286
244.113541	222.064774
244.122314	76.671707
254.097382	253.36554
300.100159	65.864258
300.103333	56.976871
313.134277	40.463951
314.11145	37.347286
314.117554	305.612762
314.126587	59.852509
342.113678	2365.500244
342.127075	40.941078
343.109406	29.01001
343.120453	325.976227
359.138702	97.799278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211773
PEPMASS=455.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_glucuronic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1
INCHI=InChI=1S/C20H26N2O10/c1-10-2-4-11(5-3-10)6-7-14(25)22-15(26)8-12(20(31)32)21-19(30)18(29)17(28)16(27)13(24)9-23/h2-5,9,12-13,16-18,24,27-29H,6-8H2,1H3,(H,21,30)(H,31,32)(H,22,25,26)/t12-,13-,16+,17-,18-/m0/s1
INCHIAUX=XVITVQDAELPDFQ-JQJKNKOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211773
SCANS=290
102.133263	39.160305
109.044281	312.398895
111.081177	239.462402
115.049225	50.801533
116.035072	278.527161
128.108353	90.8479
129.091263	434.13031
133.061111	1902.221069
137.039871	9700.890625
137.051773	134.094116
137.058289	47.709438
138.090042	48.128784
198.110519	72.011322
198.1147	134.166885
224.105453	40.115993
225.12558	79.208244
226.108368	280.947632
243.133972	477.845581
243.142441	28.987978
281.163422	43.213997
326.21875	42.683407
334.146393	111.736565
352.156006	121.693291
380.147125	261.426025
380.156677	101.177895
397.177002	207.688309
397.260803	19.554695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211774
PEPMASS=477.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_glucuronic-acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NC(=O)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1
INCHI=InChI=1S/C20H26N2O10/c1-10-2-4-11(5-3-10)6-7-14(25)22-15(26)8-12(20(31)32)21-19(30)18(29)17(28)16(27)13(24)9-23/h2-5,9,12-13,16-18,24,27-29H,6-8H2,1H3,(H,21,30)(H,31,32)(H,22,25,26)/t12-,13-,16+,17-,18-/m0/s1
INCHIAUX=XVITVQDAELPDFQ-JQJKNKOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211774
SCANS=291
105.069962	1600.697998
105.078728	27.767029
111.081619	211.655075
115.049438	121.210075
116.036217	47.713688
128.107941	22.870426
129.092224	382.738586
133.047699	36.073143
133.064972	16072.134766
133.07692	224.076508
133.08725	90.110428
133.123199	18.892641
134.438705	24.601007
225.123611	65.915886
226.10791	245.781097
243.133606	560.553894
348.176788	19.148174
374.091522	33.138493
376.17627	131.570267
376.181335	46.017399
393.204193	207.166382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211775
PEPMASS=381.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N[C@@H](CC(N)=O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C19H19FN2O4/c1-11(18(24)22-16(19(25)26)10-17(21)23)13-7-8-14(15(20)9-13)12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/t11?,16-/m0/s1
INCHIAUX=WGVDMBMENWLTAS-NBFOKTCDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211775
SCANS=292
102.127403	67.541412
105.069748	640.637695
105.078964	11.115706
107.085564	48.919041
111.080666	621.096313
115.049957	291.078979
116.034889	226.212799
123.081299	143.871292
128.107101	90.068726
129.091537	604.589478
133.064545	13136.46582
133.073914	131.4216
133.077805	131.334656
133.593552	19.36562
133.942917	16.619665
134.05864	45.772282
134.091721	33.85006
138.08989	21.08523
151.075516	177.161774
180.101089	31.778728
198.110657	170.6436
198.117035	29.216284
215.136063	80.292839
225.123672	207.128906
226.107422	775.200806
226.116394	91.229927
243.13089	185.299408
243.134308	921.409485
243.143417	61.709877
243.151825	36.89595
304.190552	27.222452
330.166016	108.614136
330.171326	318.200989
347.19754	24.94157
348.178711	67.435318
348.186981	42.789925
375.195038	46.313496
376.174683	642.95697
393.201263	222.839432
393.210541	49.665276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211776
PEPMASS=321.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(N)=O)C(=O)O)cc1
INCHI=InChI=1S/C17H24N2O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)19-14(17(22)23)9-15(18)20/h4-7,10-11,14H,8-9H2,1-3H3,(H2,18,20)(H,19,21)(H,22,23)/t11?,14-/m0/s1
INCHIAUX=AHNHUIODQVRBOM-IAXJKZSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211776
SCANS=293
105.033531	74.870834
107.049385	672.495361
108.060287	27.354481
117.033661	31.044399
117.069351	24.593641
118.040482	37.447426
119.049179	2609.989258
119.058113	37.175835
119.08773	16.755857
121.028076	210.237823
121.033829	30.206556
121.040565	24.79829
129.034058	43.295589
129.068817	44.671387
131.056198	35.034157
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145.028519	1016.412354
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145.06424	48.153755
146.03772	96.213562
147.033371	48.22583
147.044083	10912.895508
147.0578	143.329315
147.067062	47.391544
147.080307	216.483231
147.085846	21.215237
148.053986	31.694597
152.061813	312.709564
152.067276	38.479027
157.06514	30.667511
161.021576	41.146214
165.07045	399.597626
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166.093094	27.259403
167.085892	2614.578857
167.099091	65.290833
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173.023315	3403.070068
173.06163	122.575356
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175.03891	3260.684814
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181.066467	78.988441
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203.075821	27.749691
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206.078857	26.715961
211.074936	20.328358
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219.06398	217.895874
219.069855	52.811131
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223.061874	73.577316
223.07518	3838.527588
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223.099075	45.008179
223.111877	1608.327881
223.119949	63.160881
224.165222	17.021627
225.073853	43.190796
233.042999	42.318859
233.059555	53.067402
233.099258	37.656841
234.068161	43.269573
235.027359	33.060646
239.069321	168.671036
241.085251	573.183167
241.090744	43.203468
245.043991	1004.423035
247.059799	211.506882
247.096375	25.457977
250.061295	56.261681
250.096283	21.501728
251.070541	1005.432678
251.086594	35.753189
251.106079	1021.315186
251.134064	23.342752
263.052887	48.800373
267.059479	80.255432
267.066467	83.94326
267.102753	1358.081787
268.072144	123.146317
269.081848	1141.900024
269.117554	270.10376
270.091125	38.874664
279.100677	143.967682
279.139191	95.764061
285.075256	400.691711
295.060425	632.073914
295.096344	1828.445068
295.104614	38.915092
296.105835	151.677689
297.112579	461.291077
298.145935	35.311714
313.074066	144.378891
313.10907	113.556686
323.082916	104.915337
323.091125	467.717712
323.126953	286.012878
323.134766	41.159809
339.084686	96.124985
340.095581	61.289684
341.096863	89.465958
341.102539	851.63446
341.113037	157.87236
341.136261	25.196331
357.102997	39.401237
367.11792	387.659424
369.133881	249.169983
385.091919	190.926941
413.115265	74.171486
413.122742	317.897766
413.147217	18.892694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211777
PEPMASS=513.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)N[C@@H](CC(=O)NC(=O)C(C)C(C)C)C(=O)O)c1
INCHI=InChI=1S/C18H23IN2O6/c1-9(2)10(3)16(23)21-15(22)8-14(18(25)26)20-17(24)12-7-11(27-4)5-6-13(12)19/h5-7,9-10,14H,8H2,1-4H3,(H,20,24)(H,25,26)(H,21,22,23)/t10?,14-/m0/s1
INCHIAUX=AEVRXGWOEAWYKP-SBNLOKMTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211777
SCANS=294
105.070045	815.830322
105.079155	39.391315
107.048141	15.03137
109.064407	17.777241
114.091721	124.178131
115.050781	138.403625
115.075562	2990.414795
115.082367	45.04871
115.984314	10.634071
116.034286	95.004074
117.619858	11.481899
133.06076	3061.578125
133.072876	37.833202
134.05722	21.298124
134.061829	23.651453
166.086136	353.097198
170.080429	29.122131
183.113388	38.464523
184.090195	17.464022
184.097321	199.016418
194.083847	52.131142
202.105957	24.954771
211.108032	312.675385
211.118652	26.988655
212.092514	846.492859
222.077011	28.925238
229.11911	1544.19397
229.128296	35.186188
229.144867	42.517967
230.101257	239.306946
230.11673	45.712288
239.102814	102.545868
247.130402	649.257568
298.162445	42.50222
326.151398	27.968115
326.157593	218.902283
343.179413	31.714493
343.187164	114.232849
343.192169	38.159645
344.167053	62.916782
361.196228	343.96579
362.203583	23.112396
365.17157	364.975159
366.186981	19.297926
367.173157	27.476187
378.223358	17.767782
385.12146	15.522894
401.120514	17.972092
427.101593	11.331441
430.222168	547.572693
430.228882	177.586807
431.223389	46.577919
432.221863	10.8695
448.230225	88.568581
448.240265	73.259445
449.230164	14.968289
475.233856	60.32119
475.245697	190.756104
476.227966	1265.275146
476.232819	180.16864
476.26178	27.064287
477.236481	43.761948
477.246765	16.715071
491.319519	44.33876
493.254822	1849.547729
493.279114	23.637144
493.290985	21.030771
493.338135	13.989841
494.090363	16.468655
495.251678	24.889889
495.318085	13.552326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211778
PEPMASS=491.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)N[C@@H](CC(=O)NC(=O)C(C)C(C)C)C(=O)O)c1
INCHI=InChI=1S/C18H23IN2O6/c1-9(2)10(3)16(23)21-15(22)8-14(18(25)26)20-17(24)12-7-11(27-4)5-6-13(12)19/h5-7,9-10,14H,8H2,1-4H3,(H,20,24)(H,25,26)(H,21,22,23)/t10?,14-/m0/s1
INCHIAUX=AEVRXGWOEAWYKP-SBNLOKMTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211778
SCANS=295
107.048653	278.295074
135.081604	122.789398
141.071777	54.744976
146.060654	62.066734
157.077148	124.675041
169.076355	55.380859
185.071594	491.064728
186.079086	814.349731
186.092453	48.294666
197.069153	101.943932
213.066177	567.762512
214.0755	184.304932
214.111435	200.162964
215.080978	542.578186
225.104904	63.556332
241.062393	39.654644
241.097748	53.242229
243.114746	276.248779
258.102112	62.924614
259.07077	71.283478
286.097382	190.169586
287.102478	678.195007
287.113281	39.337952
315.136505	87.101257
331.092987	84.079124
359.12439	4528.56543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211779
PEPMASS=181.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211779
SCANS=296
105.044456	254.972519
106.05233	456.458832
107.06044	4032.339111
108.032509	119.206779
108.044403	536.762939
109.039955	745.046814
109.075645	132.688873
111.055878	368.363556
117.046486	358.154297
118.052292	547.886169
123.057304	139.796158
133.044861	306.532867
135.054977	769.520142
154.065353	186.296585
165.07019	122.535912
170.05101	242.507385
172.070053	142.554016
174.071152	853.860718
177.070709	678.712341
179.086563	392.785553
182.059036	151.647598
183.061401	1537.127441
184.055466	114.74778
185.075592	1196.015869
191.085144	453.848663
192.06871	237.365967
196.06842	1181.211548
197.07608	4169.220703
199.056488	223.302979
199.092392	2222.748535
201.070145	194.141159
201.08313	739.719727
202.078766	771.154602
202.086929	198.607285
203.084915	375.688629
205.101715	611.213745
209.076355	588.773865
210.082901	579.452393
211.064606	318.619446
211.090744	265.591461
212.074829	789.523071
212.09552	160.315155
213.073654	187.505646
215.060089	296.213654
215.067627	132.66864
215.085312	1085.930908
215.094574	143.335709
216.066055	109.650826
217.088348	384.68512
217.100052	496.026337
218.071533	265.861389
220.068802	860.724609
221.076584	712.502502
222.084396	280.312958
223.091461	285.205139
225.069901	229.011169
225.109436	603.138794
226.109573	232.842911
229.077209	1824.409424
230.097534	778.293823
232.11087	328.893555
233.075546	475.237091
233.093979	133.447998
235.091476	1855.133911
237.071991	282.588318
237.094177	1638.490967
237.107727	396.009827
239.086655	395.328796
240.081787	112.064537
240.094727	263.952118
241.087097	1031.845459
242.085648	209.327042
242.096588	646.674133
245.075348	178.635925
250.1035	1659.978271
250.114212	173.893005
252.080917	223.283127
252.128235	119.626648
253.103165	348.561005
257.103271	122.979813
259.089935	279.260986
259.124817	231.928467
261.095245	525.611206
261.109192	176.495346
262.102875	1479.479248
263.096741	266.775177
265.081329	119.8078
265.091553	130.327301
268.100189	201.944977
272.086731	110.856552
274.088745	139.179077
276.096771	209.434219
277.113007	2411.568359
277.128021	202.857803
278.101837	141.330566
278.121124	6505.101074
279.105591	1279.838989
279.138123	176.106247
287.118805	882.796631
288.102142	214.72551
288.120789	191.105148
289.113617	18320.330078
291.092377	148.811874
292.098083	177.747971
305.109314	1772.761597
307.124329	22099.332031
307.14093	125.233734
307.153564	147.303574
335.15506	1239.471924
351.114014	6841.035156
379.038849	118.035118
379.118958	397.200012
379.145599	209759.796875
379.169189	10480.871094
379.307922	136.561691
379.723358	490.695251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211780
PEPMASS=199.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211780
SCANS=297
103.055328	339.0
103.118294	32.0
111.048172	157.0
115.074394	98.0
119.050606	129.0
131.049118	300.0
165.088104	64.0
175.037048	134.0
191.102798	90.0
207.084244	95.0
211.441849	84.0
221.056107	107.0
239.859268	80.0
243.066116	105.0
304.211639	73.0
313.07132	88.0
325.256683	65.0
335.09082	97.0
362.245453	11.0
363.085907	83.0
409.122833	452.800537
418.512695	88.0
421.225677	64.0
428.16507	14.0
436.072449	94.0
438.229889	69.0
440.194946	73.0
453.122467	119.560608
476.200867	28.0
479.173553	73.0
479.261841	1773.526611
479.304199	30.0
479.321411	27.0
479.483032	11.0
479.813232	36.0
480.116028	69.0
480.198639	67.0
480.294983	108.0
480.918213	92.0
480.942322	22.0
481.122101	147.0
481.147186	40773.0
481.174316	515.861511
481.247375	167.050003
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481.314362	87.0
481.328156	39.0
481.352295	83.0
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481.531464	27.0
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481.755524	57.0
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481.955475	59.0
482.014099	51.0
482.031342	12.0
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482.083069	26.0
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482.200317	50.0
482.248596	81.0
482.345184	25.0
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482.403564	37.78125
482.438324	55.0
482.541809	12.0
482.569427	11.0
482.594666	54.0
482.735046	29.0
482.828217	34.0
482.848938	32.0
482.873077	25.0
482.931763	22.0
482.980072	41.0
483.038757	30.0
483.217621	88.0
483.321838	13.0
483.494507	18.0
483.605011	32.0
483.846832	27.0
483.929749	27.0
484.161255	11.0
484.659027	12.0
484.973724	48.0
484.987549	11.0
485.056732	11.0
485.21933	28.0
485.696869	55.0
485.880341	26.0
486.212738	43.0
486.843262	23.0
486.867493	27.0
487.866089	47.0
491.595459	27.0
499.886627	54.0
499.988464	25.0
838.504944	80.0
849.35022	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211781
PEPMASS=371.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-fluoronicotinic-acid_6-hydroxy-hexanoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C[C@@H](C(=O)O)N(C(=O)CCCCCO)C(=O)c1ccc(F)nc1
INCHI=InChI=1S/C16H19FN2O7/c17-12-6-5-10(9-18-12)15(24)19(11(16(25)26)8-14(22)23)13(21)4-2-1-3-7-20/h5-6,9,11,20H,1-4,7-8H2,(H,22,23)(H,25,26)/t11-/m0/s1
INCHIAUX=BTICNCWQDUKUAA-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211781
SCANS=298
123.055359	4843.489746
123.065186	120.132118
134.044647	82.227638
140.083176	96.13942
141.065857	201.437454
166.098694	143.703812
192.077744	189.97673
203.066528	69.500931
210.08786	518.99823
238.083649	1109.673828
325.116577	50.183647
353.107666	99.068153
371.112885	30.057909
371.121613	62.025986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211782
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211782
SCANS=299
108.044525	27121.494141
108.055771	1882.102783
109.052544	32.203747
110.060356	860.017151
111.995209	137.638809
118.027855	56.85791
126.011108	265.845795
126.055122	7958.849121
127.019356	149.515656
128.027344	6921.667969
128.061203	33.97366
135.862534	455.229797
136.00563	45.712475
136.026215	180.67543
136.039551	78256.164062
136.047943	994.868652
136.05159	3249.786621
136.06369	659.105713
136.517838	13.310431
136.797119	16.221016
136.81546	15.823466
136.86174	56.36272
137.234192	13.233098
144.080948	29.046173
154.005203	3613.028076
154.048996	1287.529541
154.06543	1190.556763
155.012146	68.419273
155.025452	14.849166
171.956589	16.000771
172.016296	106487.695312
172.031616	893.881958
172.076797	24.48403
172.153595	11.578625
172.405991	11.596322
172.846817	14.370433
173.013	84.835823
173.124832	11.364106
173.202271	12.793668
173.219971	17.411501
173.334137	33.945156
173.463226	17.5762
173.771683	223.406891
174.012421	64.059761
174.028503	27.773546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211783
PEPMASS=404.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pyridazinecarboxylic-acid_2,5-dimethoxybenzoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N(C(=O)c2ccnnc2)[C@@H](CC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C18H17N3O8/c1-28-11-3-4-14(29-2)12(7-11)17(25)21(13(18(26)27)8-15(22)23)16(24)10-5-6-19-20-9-10/h3-7,9,13H,8H2,1-2H3,(H,22,23)(H,26,27)/t13-/m0/s1
INCHIAUX=XAIRKZIJOJMOBH-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211783
SCANS=300
101.316139	13.0
110.024483	132.0
114.092644	116.0
116.035118	38.0
122.096237	108.0
124.038925	185.0
128.049088	1184.134277
128.381058	15.0
129.281296	27.0
141.080383	33.0
146.058456	313.0
151.021011	103.0
152.77475	13.0
155.007538	56.0
156.027985	119.0
156.043655	851.0
173.080872	106.0
174.056442	674.377319
175.914856	13.0
199.086685	293.0
216.146988	13.0
225.067093	597.967224
243.075653	2205.987793
243.0849	267.500275
249.295532	13.0
270.077362	138.0
271.07193	2208.43042
271.103882	181.0
302.286194	13.0
309.107269	13.0
318.05423	74.0
319.116699	13.0
333.643341	32.0
343.029236	148.0
358.054657	93.0
365.537994	13.0
368.094818	148.0
382.436493	13.0
384.155365	88.0
386.087891	132.0
386.103333	123.0
387.125488	129.0
390.52597	13.0
394.284302	13.0
403.108734	503.0
403.121094	218.0
403.269836	125.0
404.111267	745.822876
405.215027	138.0
407.231445	13.0
456.435577	13.0
459.797211	13.0
500.451965	13.0
503.802399	13.0
541.439087	13.0
613.428955	13.0
729.674561	13.0
772.59436	15.0
901.436523	13.0
1041.932617	13.0
1069.221802	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211784
PEPMASS=548.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_flurbiprofen_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)N(C(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C32H34FNO6/c1-19(2)16-22-10-12-23(13-11-22)20(3)30(37)34(28(32(39)40)18-29(35)36)31(38)21(4)25-14-15-26(27(33)17-25)24-8-6-5-7-9-24/h5-15,17,19-21,28H,16,18H2,1-4H3,(H,35,36)(H,39,40)/t20?,21?,28-/m0/s1
INCHIAUX=DGELWYIFWDYANF-ZAFMFWTISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211784
SCANS=301
102.127869	54.825901
103.123375	94.137718
129.103165	126.601349
174.159897	124.697403
375.083405	157.255829
432.149567	82.998169
477.204224	709.65918
477.222504	36.155514
548.239624	2541.666992
549.267334	75.456711
550.191589	47.36694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211785
PEPMASS=278.951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211785
SCANS=302
104.026169	114.140572
105.033798	5531.431641
105.041115	37.056816
105.047821	29.788439
106.041359	1797.29541
106.053543	73.485321
107.043091	92.150742
107.057983	1185.00293
108.057091	3338.22168
108.072502	46.03894
109.028603	346.848969
111.047157	147.931198
120.021385	52.798927
121.030052	109.046654
121.03878	581.125732
122.036774	4117.178223
123.043114	274.527496
123.051628	64.923111
124.053429	326.378662
125.05378	16.306248
125.059883	2628.687744
133.029846	65.089127
134.03653	1526.172729
135.044373	17090.033203
135.053818	1390.394775
135.069443	23.744791
135.769226	27.56617
137.024246	2599.60376
151.038666	1996.983154
152.046631	68369.242188
152.056091	2610.206299
152.061935	71.116272
152.153381	310.863312
152.735916	16.530455
152.833725	20.771385
153.14444	26.624338
189.928467	83.472252
202.935242	476.031219
202.944794	41.229778
217.920746	1506.239502
219.938034	584.443604
230.938461	63.197414
232.944794	3570.291504
232.961563	53.325581
234.965729	73.121765
250.954529	49.010357
260.928497	64.420296
260.941315	10587.553711
260.953369	262.728302
260.969208	50.035748
278.951324	1258.770264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211786
PEPMASS=433.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_2-furoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(CC(=O)N(C(=O)c2ccco2)[C@@H](CC(=O)O)C(=O)O)cc1[N+](=O)[O-]
INCHI=InChI=1S/C19H16N2O10/c1-10(22)12-5-4-11(7-13(12)21(29)30)8-16(23)20(14(19(27)28)9-17(24)25)18(26)15-3-2-6-31-15/h2-7,14H,8-9H2,1H3,(H,24,25)(H,27,28)/t14-/m0/s1
INCHIAUX=ZBLWEDLZPUEMAG-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211786
SCANS=303
133.064835	69.538803
343.064178	457.830322
433.093262	808.028381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211787
PEPMASS=181.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211787
SCANS=304
105.070015	436.539825
105.076889	42.076809
107.08564	4130.902832
107.092102	2081.862549
109.065094	35.063236
109.101967	55.779114
117.070824	78.123268
119.086937	91.605003
120.953987	277.908447
122.948601	54.073307
133.101715	2520.471924
135.108917	90.949532
135.115799	9381.0
135.124237	2757.594971
135.130997	1053.762817
138.964584	162.19104
160.057846	23.937994
161.096558	319.762115
163.110367	18.130983
179.105804	1288.121094
179.116425	47.207111
180.135223	31.371927
181.122711	23555.169922
181.136887	45.748665
181.145218	20.703598
182.128357	3220.385254
182.254166	23.958618
330.803558	125.870949
1067.496948	83.849937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211788
PEPMASS=468.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_flurbiprofen_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(C(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C26H26FNO6/c1-3-4-5-9-12-23(29)28(22(26(33)34)16-24(30)31)25(32)17(2)19-13-14-20(21(27)15-19)18-10-7-6-8-11-18/h1,6-8,10-11,13-15,17,22H,4-5,9,12,16H2,2H3,(H,30,31)(H,33,34)/t17?,22-/m0/s1
INCHIAUX=YJXWESPANPPJKR-UGNFMNBCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211788
SCANS=305
107.048981	86.68251
107.055481	58.502224
107.086716	89.293465
111.081337	48.202251
116.034317	88.888283
117.06942	78.734276
134.044907	466.982941
135.044601	926.326782
135.05806	58.704544
135.079025	23.469978
163.077545	85.157394
179.032364	60.098373
206.892868	10.323968
207.065201	2626.253174
207.078217	123.468422
216.123901	38.651005
244.116989	458.257843
244.123932	55.118107
248.088882	24.878004
404.173889	104.28698
450.17804	148.196548
468.175323	53.076145
468.185944	139.439011
468.199066	26.759016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211789
PEPMASS=254.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C[C@H](NC(=O)c1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C11H11NO6/c13-7-3-1-6(2-4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t8-/m0/s1
INCHIAUX=XNEKKBFYRQYNOH-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211789
SCANS=306
104.026169	3847.880371
104.040833	38.834904
116.033699	168.105637
181.938553	13.545288
202.918167	66.653984
202.934906	22186.240234
202.947739	147.369888
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202.96347	27.966673
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214.654099	141.774658
220.94426	2834.466309
227.927826	27.56041
229.926819	67.086517
229.946426	67.850464
230.77655	54.192322
230.800171	26.648281
230.8479	65.860985
230.896713	1673.042603
230.91391	59.871368
230.929779	146321.1875
230.946609	2240.955811
230.960449	50.735489
230.967224	13.738077
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231.061874	33.700516
231.264618	38.123051
231.37114	61.7365
231.379013	54.112812
231.471619	48.298161
231.688873	26.64502
231.732162	16.271524
231.801254	299.691254
231.874023	11.13829
231.943176	15.641952
232.028778	24.034046
232.171204	21.888628
232.186783	41.279316
232.269745	16.832146
232.348389	31.399063
232.519852	44.234844
232.535385	151.02327
232.55246	12.921827
232.63356	20.80941
232.758148	15.198685
232.876144	17.542767
232.918198	29.965311
233.126923	13.140338
233.203552	20.337996
247.955826	475.93576
248.940598	665.744751
248.962875	69.089699
249.944901	47.581886
317.96347	707.065063
318.966888	75.678864
345.956757	2119.256836
363.967224	1304.910645
675.890442	77.842934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211790
PEPMASS=262.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C13H11NO5/c1-2-8-3-5-9(6-4-8)12(17)14-10(13(18)19)7-11(15)16/h1,3-6,10H,7H2,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
INCHIAUX=KWCQVWKLZIWUHW-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211790
SCANS=307
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107.012917	1742.61377
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107.049583	18484.998047
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120.022583	50.763885
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166.177658	22.728317
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252.084671	40.491234
280.080292	154.661774
298.091949	532.079773
299.09967	73.738976
299.116058	35.165642
569.64502	120.576805
964.677856	109.697289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211791
PEPMASS=393.979
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHI=InChI=1S/C12H12INO6/c1-20-6-2-3-8(13)7(4-6)11(17)14-9(12(18)19)5-10(15)16/h2-4,9H,5H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1
INCHIAUX=SXKZNIAYULTZSS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016211791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211791
SCANS=308
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171.084457	10.255869
240.044281	46.544132
268.035767	147.605927
286.043732	83.802193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211792
PEPMASS=326.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_4-hydroxy-phenylacetic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C[C@@H](C(=O)O)N(C(=O)CO)C(=O)Cc1ccc(O)cc1
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INCHIAUX=MBMIHOFOOYLEBT-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211792
SCANS=309
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1172.271362	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211793
PEPMASS=266.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C13H15NO5/c1-2-8-3-5-9(6-4-8)12(17)14-10(13(18)19)7-11(15)16/h3-6,10H,2,7H2,1H3,(H,14,17)(H,15,16)(H,18,19)/t10-/m0/s1
INCHIAUX=YDZCWLIUWYCJRP-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211793
SCANS=310
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243.07637	9393.966797
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290.240021	11.82418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211794
PEPMASS=296.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZYJOGMKYRKMTQO-QBILUMQKSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211794
SCANS=311
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211795
PEPMASS=302.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_L-aspartic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
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INCHIAUX=MTUOQQXJHOWIBR-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211795
SCANS=312
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211796
PEPMASS=286.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
INCHI=InChI=1S/C14H23NO5/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18/h2,11H,1,3-10H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
INCHIAUX=MKLUHZJDESHYIC-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211796
SCANS=313
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199.074936	4136.669434
199.091721	23.643324
646.204224	84.287346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211797
PEPMASS=478.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_3(p-tolyl)propionic-acid_L-aspartic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C20H25NO11/c1-10-2-4-11(5-3-10)6-7-14(24)21(12(20(31)32)8-15(25)26)19(30)18(29)17(28)16(27)13(23)9-22/h2-5,9,12-13,16-18,23,27-29H,6-8H2,1H3,(H,25,26)(H,31,32)/t12-,13-,16+,17-,18-/m0/s1
INCHIAUX=XVGCLAOCEZIVNX-JQJKNKOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211797
SCANS=314
100.074814	55.473869
103.053001	35.781235
105.033791	1346.979492
105.043587	36.616219
115.053696	38.338226
125.039734	32.42284
126.043961	26.847357
127.054489	1375.318359
127.061317	15.596368
128.07338	14.775978
140.528732	12.979893
141.069504	49.65239
142.071854	18.559698
145.043427	45.801456
145.049057	21.732992
145.064728	206.459885
147.062637	24.518646
150.04541	55.611797
150.055099	42.580303
151.054382	4309.462402
151.063644	84.977852
151.072128	48.003704
151.078232	10.48497
151.996292	27.878517
152.018585	18.546959
152.049438	43.777401
152.06192	41720.125
152.071625	1302.698364
152.077835	142.191513
152.083176	32.143467
152.092972	840.034912
152.620438	464.564575
152.851532	12.787984
152.922546	14.159263
153.003387	27.875008
153.038879	22.687241
153.055679	14.763268
153.077225	3168.765381
153.086746	1098.244385
153.102722	15.098106
153.168304	28.945341
153.666641	13.149068
153.804962	17.139235
153.930801	11.678972
153.979446	34.165993
154.040436	40.608768
155.06041	1351.043579
169.044907	158.7621
169.062088	76.17527
169.06665	109.348763
170.053162	5358.660156
170.062134	44.914848
170.068542	51.096157
171.077301	23.775089
171.093536	13.187895
172.069733	89.798347
173.075867	5074.180176
173.087158	32.38765
174.833328	67.198357
179.06015	131.32489
179.068893	25.91548
180.063171	52.488659
197.059387	29.322716
197.067291	18.20582
199.054993	2371.921387
199.065247	79.813522
200.068863	16.51569
217.062897	95.543633
217.066605	1756.70874
218.074417	67.330437
268.755707	83.144867
387.873688	132.986298
534.00946	45.195152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211798
PEPMASS=456.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_3(p-tolyl)propionic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C20H25NO11/c1-10-2-4-11(5-3-10)6-7-14(24)21(12(20(31)32)8-15(25)26)19(30)18(29)17(28)16(27)13(23)9-22/h2-5,9,12-13,16-18,23,27-29H,6-8H2,1H3,(H,25,26)(H,31,32)/t12-,13-,16+,17-,18-/m0/s1
INCHIAUX=XVGCLAOCEZIVNX-JQJKNKOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211798
SCANS=315
100.653259	13.0
105.242424	13.0
133.41214	13.0
143.0065	154.0
165.053757	60.0
195.171036	13.0
252.37999	13.0
298.109161	164.0
331.649658	13.0
365.974182	208.0
367.29071	28.0
381.000427	119.0
431.316467	15.0
472.738464	13.0
495.880829	13.0
511.147461	13.0
523.694153	13.0
558.128296	13.0
602.18457	13.0
614.020386	13.0
628.551758	13.0
661.626404	13.0
719.207886	13.0
775.303528	13.0
960.19519	15.0
969.992554	13.0
1025.772827	13.0
1090.568359	11.0
1102.98938	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211799
PEPMASS=322.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C17H23NO5/c1-10(2)8-12-4-6-13(7-5-12)11(3)16(21)18-14(17(22)23)9-15(19)20/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,21)(H,19,20)(H,22,23)/t11?,14-/m0/s1
INCHIAUX=JVVIRHUMGDELPC-IAXJKZSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211799
SCANS=316
105.07003	526.313843
114.091011	56.003361
115.075905	1941.752319
115.084145	19.620201
116.03447	435.566986
134.045105	2376.330566
134.052048	40.122952
134.059769	31.730007
166.086273	57.176693
184.096603	146.444977
184.101852	48.17741
198.123276	21.559278
202.108841	33.957565
212.092239	256.52066
229.145096	16.33227
230.102234	3197.639404
231.098206	16.195904
231.341766	11.02487
247.131882	58.378334
248.10675	27.974089
248.113129	595.030396
248.119751	35.166058
298.167603	61.464931
326.156647	61.052647
326.160889	21.04915
326.166565	18.913832
344.160126	28.876368
344.170746	427.970642
344.183746	13.90014
362.181152	214.898438
362.186157	18.870678
362.203522	10.559412
430.213013	43.697392
430.223358	131.914505
448.230621	15.360381
448.240234	28.439911
448.248413	14.581797
459.125763	10.490255
476.227753	439.573425
477.237122	31.760828
494.239502	703.112976
495.249481	19.343756
496.263336	36.468822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211800
PEPMASS=441.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_indole-3-butyric-acid_L-aspartic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C[C@@H](C(=O)O)N(C(=O)CCCc1c[nH]c2ccccc12)C(=O)c1ccccc1F
INCHI=InChI=1S/C23H21FN2O6/c24-17-9-3-1-8-16(17)22(30)26(19(23(31)32)12-21(28)29)20(27)11-5-6-14-13-25-18-10-4-2-7-15(14)18/h1-4,7-10,13,19,25H,5-6,11-12H2,(H,28,29)(H,31,32)/t19-/m0/s1
INCHIAUX=FJLCGCMCWFQQME-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211800
SCANS=317
102.128754	113.0
111.094597	127.0
111.107841	32.0
121.103851	121.0
128.1427	110.0
132.080322	100.0
133.064072	135.0
149.131607	81.0
154.02359	56.0
160.075729	94.0
162.015015	51.0
174.092743	87.0
177.112595	41.0
179.0681	87.0
183.058044	110.0
196.067276	91.0
196.087067	123.0
199.091721	65.0
222.079865	47.0
237.186096	79.0
244.169128	131.0
263.108307	129.0
288.098816	123.0
289.113495	2115.0
289.136749	94.0
289.166107	29.0
290.152466	104.0
291.089569	114.0
291.419281	12.0
291.947693	22.0
294.152374	120.0
297.149963	97.0
306.129486	66.0
307.050751	104.0
307.122772	323.0
307.144348	56.0
308.004333	157.0
317.139984	196.0
319.13913	24.0
319.170013	113.0
319.214905	42.0
320.192169	29.0
332.193329	71.0
336.158295	141.0
360.212524	71.0
377.267029	214.0
378.084473	96.0
378.18219	73.0
378.26889	348.0
379.053162	112.0
379.083099	677.596558
379.144409	629.833313
379.247589	347.833344
379.285583	102.0
379.472198	25.0
380.03537	57.0
697.903687	11.0
887.233154	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211801
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211801
SCANS=318
100.007118	35.325119
108.005417	496.927643
108.044426	32153.744141
108.054016	58.595188
108.185257	107.300224
110.060715	202.930481
111.063217	58.709358
111.995735	922.799805
118.027199	43.458714
119.023613	522.361206
126.009895	208.984299
126.055008	2583.852295
127.017929	774.290283
127.050499	28.552361
128.02594	2626.799316
128.050095	16.033722
130.009262	2176.57666
136.039169	90522.765625
136.050812	1198.449585
136.054367	1014.835693
136.064545	45.142773
136.379211	12.88377
136.723038	14.838293
136.953812	112.472664
137.144318	10.094984
137.229538	192.932846
137.490753	21.4104
144.080093	46.221996
145.07692	24.098837
154.004349	3771.935059
154.015686	33.168743
154.050186	2733.189697
156.040848	44.521286
156.766663	146.438797
171.031067	21.17346
171.988708	35.62524
172.016006	96179.453125
172.031494	4218.974609
172.062943	12.754226
172.076187	23.588997
172.121414	11.165908
172.18512	14.483718
172.192749	24.268314
172.852005	14.463503
172.985855	15.987041
173.012085	715.500061
173.07164	763.061279
173.09407	21.171062
173.185776	21.515789
173.440598	133.641174
173.478729	15.160076
173.646637	10.275548
173.738922	10.869908
174.086868	11.12969
819.489563	29.094042
965.320679	169.038696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211802
PEPMASS=320.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-thiazolidine-carboxylic-acid_formic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)C1CSCN1
INCHI=InChI=1S/C15H17N3O3S/c19-9-18(15(21)14-7-22-8-17-14)4-3-10-6-16-13-2-1-11(20)5-12(10)13/h1-2,5-6,9,14,16-17,20H,3-4,7-8H2
INCHIAUX=XUSLFFRILVULTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211802
SCANS=319
100.037865	142.0
114.614777	90.0
115.033836	65.0
115.054054	59.0
117.043739	98.0
117.356598	92.0
118.06546	166.0
118.079109	71.0
130.028671	109.0
130.065201	1064.0
130.078812	52.0
130.136139	31.0
131.058701	28.0
132.082321	315.0
136.56514	13.0
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143.032654	132.0
144.079758	1246.0
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145.07605	88.0
146.059692	974.302856
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159.089981	428.809814
159.094559	148.19017
159.10939	127.0
171.088577	90.0
173.109818	85.0
177.014404	34.0
183.911224	13.0
184.77272	665.0
186.088013	99.0
188.051407	209.0
188.071075	2771.721436
188.163422	61.0
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196.798187	13.0
201.075714	113.0
204.985275	18.0
205.097229	1006.0
213.100723	138.0
214.662628	24.0
215.081635	85.0
217.09697	466.0
226.114487	146.0
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241.074539	164.0
252.085724	102.0
259.08847	489.0
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320.105347	710.811768
333.660614	13.0
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568.656006	13.0
684.590759	13.0
697.190002	13.0
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778.498779	13.0
865.251648	11.0
1066.140869	13.0
1120.477905	13.0
1125.362061	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211803
PEPMASS=319.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_formic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1c[nH]c2ccc(O)cc12)C(=O)CCCCCO
INCHI=InChI=1S/C17H22N2O4/c20-9-3-1-2-4-17(23)19(12-21)8-7-13-11-18-16-6-5-14(22)10-15(13)16/h5-6,10-12,18,20,22H,1-4,7-9H2
INCHIAUX=RDMAIZLTFVIHQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211803
SCANS=320
102.126938	388.0
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115.07489	264.0
116.056915	99.0
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118.064461	1745.041382
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130.061234	241.547531
130.066162	1134.452515
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139.122711	124.0
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148.531769	40.0
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159.100525	471.793518
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188.070221	9496.970703
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189.081451	268.363922
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319.164429	301.0
346.362183	12.0
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415.622711	13.0
424.416412	15.0
434.689453	12.0
462.360535	13.0
617.075317	12.0
696.079041	12.0
710.841797	12.0
746.914673	12.0
836.954407	13.0
1072.900391	12.0
1080.858154	12.0
1155.508789	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211804
PEPMASS=361.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_glycolic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H24N2O5/c1-11(2)12(3)18(24)21(17(23)10-22)16(19(25)26)8-13-9-20-15-7-5-4-6-14(13)15/h4-7,9,11-12,16,20,22H,8,10H2,1-3H3,(H,25,26)/t12?,16-/m0/s1
INCHIAUX=URHDOSQOMQWNIB-INSVYWFGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211804
SCANS=321
113.059402	967.150085
118.061417	106.505775
130.065491	5687.20459
132.081619	1189.321533
144.080307	880.642456
156.077545	136.477066
188.088821	72.660255
203.118469	608.970947
214.082108	163.969528
231.112976	261.14679
232.094681	172.051498
249.124222	3089.991943
361.114319	121.809113
361.176361	338.938721
361.21991	99.574432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211805
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)CCCCCO)C(=O)CCCCCO
INCHI=InChI=1S/C23H32N2O6/c26-13-7-1-3-11-21(28)25(22(29)12-4-2-8-14-27)20(23(30)31)15-17-16-24-19-10-6-5-9-18(17)19/h5-6,9-10,16,20,24,26-27H,1-4,7-8,11-15H2,(H,30,31)/t20-/m0/s1
INCHIAUX=UUMITDXDXOXCSQ-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211805
SCANS=322
102.128143	155.043228
114.091125	392.445557
114.098206	58.44302
115.075279	190.640045
118.063698	52.754429
130.065536	184.837509
132.080368	203.416977
133.063034	26.937809
133.067291	54.735287
142.064102	53.124031
144.080505	173.804489
146.059677	602.539062
153.01033	66.987152
159.091507	1995.250854
159.113159	33.421413
170.061707	77.355156
187.08403	50.66423
187.089676	108.48307
188.070404	3402.831299
188.080582	115.484108
189.065048	13.000903
205.096954	1526.742798
205.110062	50.920395
255.150513	92.830048
266.083832	19.023363
273.159454	328.432007
283.147797	169.201691
301.15448	2424.4104
302.169067	70.798431
319.148987	47.212788
319.165253	3071.293213
321.177338	47.825848
387.226105	292.959442
415.21994	56.453327
415.224335	286.807098
432.150726	212.811722
433.098175	105.96595
433.231934	333.506836
433.291473	48.424362
434.22467	67.203178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211806
PEPMASS=413.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-difluorobenzoic-acid_cyclopropanecarboxylic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)c1cc(F)cc(F)c1)C(=O)C1CC1
INCHI=InChI=1S/C22H18F2N2O4/c23-15-7-13(8-16(24)10-15)21(28)26(20(27)12-5-6-12)19(22(29)30)9-14-11-25-18-4-2-1-3-17(14)18/h1-4,7-8,10-12,19,25H,5-6,9H2,(H,29,30)/t19-/m0/s1
INCHIAUX=JWQPPOWMOGAOIA-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211806
SCANS=323
102.128525	204.0
125.965042	11.0
127.038895	87.0
130.066284	221.0
130.080612	116.0
132.081955	94.0
137.024734	496.0
137.060654	257.0
143.066467	155.0
143.628723	11.0
146.067108	119.0
159.091782	426.0
165.051712	71.0
170.058868	120.0
178.052368	83.0
178.067047	13.0
188.070801	136.0
209.043839	1589.98938
209.058151	29.0
224.102097	60.0
268.030151	133.0
289.216888	13.0
315.982117	13.0
354.500275	13.0
367.13028	1153.026367
368.155182	29.0
368.17627	83.0
371.241455	44.0
387.076202	132.0
390.46405	13.0
395.126129	142.663528
395.264313	147.0
396.09845	149.0
400.357849	11.0
413.13855	240.0
465.323669	11.0
481.12149	13.0
522.789062	13.0
627.858887	13.0
643.938354	13.0
682.242188	11.0
710.791504	11.0
845.554932	11.0
937.437256	11.0
979.209229	11.0
1167.455811	13.0
1172.699219	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211807
PEPMASS=455.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_3,5-dihydroxybenzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1c[nH]c2ccccc12)N(C(=O)CCCCCO)C(=O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C24H26N2O7/c27-9-5-1-2-8-22(30)26(23(31)15-10-17(28)13-18(29)11-15)21(24(32)33)12-16-14-25-20-7-4-3-6-19(16)20/h3-4,6-7,10-11,13-14,21,25,27-29H,1-2,5,8-9,12H2,(H,32,33)/t21-/m0/s1
INCHIAUX=FGBGRIALMKLSIQ-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211807
SCANS=324
107.048759	2019.306396
116.070152	227.192154
130.065948	844.971924
132.080185	347.665192
144.080826	59.099186
146.061234	353.713043
146.076126	41.32114
153.055588	295.377563
159.091415	1045.937256
165.055573	251.434143
170.059448	97.87059
185.071289	900.783081
188.069656	902.205933
203.082214	269.33786
203.089645	64.867271
205.097855	185.7388
207.102341	933.339417
213.06781	79.232361
213.137405	52.967255
225.112076	158.485062
231.076141	1641.167114
231.086853	70.947525
231.115509	15.293077
249.086624	291.551178
257.126953	80.240089
261.086945	65.508293
303.134247	1637.056152
304.132019	161.585678
388.043152	130.410858
407.162537	114.865196
409.175842	1572.950195
414.050049	26.444572
453.158539	116.950035
453.16922	63.18552
454.170776	241.970856
455.220886	32.957096
455.22995	47.397316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211808
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211808
SCANS=325
105.069687	2545.253662
105.085403	54.012749
107.085487	2964.497559
109.064011	30.166355
111.043663	53.176926
116.626122	66.013832
119.085243	83.789909
120.953957	96.648903
122.948105	72.393623
125.058876	27.4014
133.100433	1972.202393
133.104996	36.871681
133.121262	51.963291
135.117493	9084.841797
135.130096	70.731033
136.129456	35.476639
138.963486	124.638474
140.958847	54.144466
143.083557	76.934258
151.110962	1427.064819
161.095993	425.831238
163.113098	18.990438
179.1064	254.605194
181.09111	20.496014
181.115936	766.789246
181.12291	19131.265625
181.144058	46.234192
182.162018	17.548962
199.137375	47.693848
443.760925	58.527462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211809
PEPMASS=292.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-thiazolidine-carboxylic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccc(O)cc12)C1CSCN1
INCHI=InChI=1S/C14H17N3O2S/c18-10-1-2-12-11(5-10)9(6-16-12)3-4-15-14(19)13-7-20-8-17-13/h1-2,5-6,13,16-18H,3-4,7-8H2,(H,15,19)
INCHIAUX=DXVTZRCIHTVCAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211809
SCANS=326
135.116776	368.393585
225.08371	224.456314
225.107178	63.68121
251.086884	868.340698
269.097046	453.089874
292.111053	408.154266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211810
PEPMASS=452.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbenzoic-acid_4-thiazolidine-carboxylic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(C(=O)N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1C
INCHI=InChI=1S/C24H25N3O4S/c1-14-6-5-8-17(15(14)2)23(29)27-13-32-12-21(27)22(28)26-20(24(30)31)10-16-11-25-19-9-4-3-7-18(16)19/h3-9,11,20-21,25H,10,12-13H2,1-2H3,(H,26,28)(H,30,31)/t20-,21?/m0/s1
INCHIAUX=OATURBXPXPCQGC-BGERDNNASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211810
SCANS=327
105.070038	667.95282
130.066498	107.599693
143.025314	142.043549
144.08165	49.841866
159.092438	99.881592
188.070541	175.637131
248.074692	1131.35144
302.099701	175.043549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211811
PEPMASS=607.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_flurbiprofen_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C32H31FN2O9/c1-17(19-11-12-21(23(33)13-19)18-7-3-2-4-8-18)30(41)35(31(42)29(40)28(39)27(38)26(37)16-36)25(32(43)44)14-20-15-34-24-10-6-5-9-22(20)24/h2-13,15-17,25-29,34,37-40H,14H2,1H3,(H,43,44)/t17?,25-,26-,27+,28-,29-/m0/s1
INCHIAUX=BZWPUDGSUGUQKD-RXQBUITGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211811
SCANS=328
125.034615	4849.0625
125.043793	59.596226
125.048332	37.620308
130.06572	157.206314
153.06604	1311.764771
153.080215	37.794472
164.081879	59.973789
188.072281	150.844727
197.047791	37.861912
197.056168	1536.494995
442.120453	50.150543
543.18512	26.065678
543.191833	57.90295
543.200012	75.415634
571.165344	51.506897
571.182922	245.055496
589.180847	37.674984
589.194153	423.358215
590.179138	29.455248
607.193726	15.288427
607.201477	26.925659
608.205627	77.368629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211812
PEPMASS=456.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_6-heptynoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(C(=O)c1cc2ccccc2[nH]1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C27H25N3O4/c1-2-3-4-5-14-25(31)30(26(32)23-15-18-10-6-8-12-21(18)29-23)24(27(33)34)16-19-17-28-22-13-9-7-11-20(19)22/h1,6-13,15,17,24,28-29H,3-5,14,16H2,(H,33,34)/t24-/m0/s1
INCHIAUX=DBXYZZFEIWDADF-DEOSSOPVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211812
SCANS=329
123.054939	214.314178
124.01889	634.839905
124.027313	96.295143
130.06636	538.041016
158.083969	490.665771
165.055069	155.683502
170.059418	192.65654
262.096771	80.299316
270.150513	313.072876
282.103302	2115.059326
282.128082	53.877106
309.136169	96.765793
310.100433	502.593506
316.153931	107.67588
408.218323	64.353218
409.215942	150.633774
410.186676	650.152405
437.219604	229.472855
438.18161	393.988525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211813
PEPMASS=415.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_9-decenoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)N(C(=O)CO)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C23H30N2O5/c1-2-3-4-5-6-7-8-13-21(27)25(22(28)16-26)20(23(29)30)14-17-15-24-19-12-10-9-11-18(17)19/h2,9-12,15,20,24,26H,1,3-8,13-14,16H2,(H,29,30)/t20-/m0/s1
INCHIAUX=PVWRCINPEJQGSU-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211813
SCANS=330
102.126938	51.872307
129.103729	157.533783
130.065704	200.073227
132.080566	104.516129
144.082077	51.96563
146.058853	126.989395
159.091446	1421.365112
160.076965	62.821537
170.061325	313.596039
187.087753	51.992172
188.07196	124.871872
241.133911	1195.485107
269.122589	45.809959
269.127319	284.361328
270.149902	456.813782
297.159363	82.448036
315.173187	207.785309
316.151184	173.739594
316.160309	112.880379
333.184113	230.580521
351.212158	45.896111
369.218719	329.975433
397.212708	712.321167
415.219604	737.571106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211814
PEPMASS=406.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_4-thiazolidine-carboxylic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N(CCc1c[nH]c2ccc(O)cc12)C(=O)C1CSCN1
INCHI=InChI=1S/C20H27N3O4S/c24-9-3-1-2-4-19(26)23(20(27)18-12-28-13-22-18)8-7-14-11-21-17-6-5-15(25)10-16(14)17/h5-6,10-11,18,21-22,24-25H,1-4,7-9,12-13H2
INCHIAUX=IVJGDSKJRBZNOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211814
SCANS=331
103.053764	35.047298
118.064384	24.805399
129.981049	11.883026
130.024811	17.590385
130.032471	31.519735
130.055359	114.013397
130.065002	34685.445312
130.074554	227.059586
130.081482	143.338577
130.087585	11.086964
130.224869	10.141306
130.514633	13.825851
130.701706	13.425668
130.723038	13.584072
130.828125	23.371876
130.860306	19.756359
130.964722	37.100071
131.061157	56.406105
131.082932	67.878761
131.110474	19.021379
131.12883	14.417653
132.079071	47.543152
132.413376	10.557343
146.060394	28.605263
147.065277	54.010544
159.092651	132.62851
185.070679	293.982666
188.069336	127.301277
189.073685	37.230511
203.081116	50.307644
231.07666	113.1194
231.112762	1060.972534
243.11261	23.508629
245.123459	44.5994
245.130173	67.482201
249.127014	15.813486
259.106445	134.087204
271.110748	43.419823
277.119354	335.597382
289.120667	164.999634
369.196625	13.671383
406.175201	684.410889
407.146057	23.444553
407.173126	32.904449
408.141754	14.141278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211815
PEPMASS=599.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=O-acetyl-mandelic-acid_abscisic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C)c1ccccc1
INCHI=InChI=1S/C35H38N2O7/c1-22(13-15-35(43)23(2)18-28(40)20-34(35,4)5)17-31(41)37(16-14-26-21-36-30-12-11-27(39)19-29(26)30)33(42)32(44-24(3)38)25-9-7-6-8-10-25/h6-13,15,17-19,21,32,36,39,43H,14,16,20H2,1-5H3/b15-13?,22-17-
INCHIAUX=FGPPODISKVGNTK-UJKXPYHESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211815
SCANS=332
130.064926	132.576874
159.092102	663.716553
170.058334	79.088341
187.08461	57.530144
188.071213	169.772797
205.097397	78.932983
223.088989	26.09433
239.117569	242.607437
239.122772	40.17458
267.112793	359.667542
298.142609	26.759422
315.168488	50.776394
333.173065	37.183895
333.179382	351.400696
395.194611	59.52187
395.200623	59.412354
413.209167	32.414143
502.249268	32.915451
553.275513	43.220913
553.282532	182.029541
581.277832	78.349472
599.285583	1682.957642
599.322266	55.976051
600.280334	47.191677
600.384521	36.530285
601.30188	36.24316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211816
PEPMASS=431.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_4-ethyl-benzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N(C(=O)c2ccco2)[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
INCHI=InChI=1S/C25H22N2O5/c1-2-16-9-11-17(12-10-16)23(28)27(24(29)22-8-5-13-32-22)21(25(30)31)14-18-15-26-20-7-4-3-6-19(18)20/h3-13,15,21,26H,2,14H2,1H3,(H,30,31)/t21-/m0/s1
INCHIAUX=ORFCJTFTCPDDPF-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211816
SCANS=333
105.06987	103.0
119.067619	139.0
123.082039	39.0
131.706787	85.0
133.064056	2055.685547
135.071564	132.0
146.057617	86.0
158.078918	89.0
161.134537	104.0
173.059433	246.0
182.058624	106.0
185.069794	108.0
210.05127	406.0
231.112961	153.0
253.094147	3352.422852
254.114624	34.0
260.660767	11.0
281.091339	1608.265503
294.133545	74.0
297.136444	58.0
302.106049	132.0
312.338135	53.0
315.742065	32.0
327.108978	70.0
341.127716	701.15863
342.17749	55.0
412.101685	34.0
431.160156	2511.584961
431.222076	67.0
431.241669	73.0
431.277527	56.0
431.300385	33.0
432.207611	40.0
432.828217	32.0
433.145233	39.0
433.256378	53.0
435.895325	29.0
447.896271	40.0
461.206268	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211817
PEPMASS=399.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-2-methyl-2-butenoic-acid_3,5-difluorobenzoic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C22H20F2N2O3/c1-3-13(2)21(28)26(22(29)15-8-16(23)10-17(24)9-15)7-6-14-12-25-20-5-4-18(27)11-19(14)20/h3-5,8-12,25,27H,6-7H2,1-2H3/b13-3+
INCHIAUX=VEKUYGVABZFJAP-QLKAYGNNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211817
SCANS=334
115.075951	107.0
130.064484	97.0
138.015274	76.0
143.087143	82.0
144.082428	134.0
146.061417	95.0
163.118332	99.0
167.144669	141.0
175.095108	133.0
179.055527	97.0
183.979385	38.0
184.059128	1744.856689
184.079529	56.0
185.07222	261.0
213.098419	88.0
216.103439	254.0
253.096664	84.0
259.108704	125.0
263.093079	65.0
281.082947	80.0
281.094482	176.0
281.836548	27.0
302.250732	67.0
309.12149	706.0
311.112488	123.0
311.519836	56.0
311.896942	13.0
327.129822	131.236801
327.139587	147.763199
327.748444	11.0
363.25351	63.0
394.271973	124.0
399.117493	28.0
399.132721	310.116272
399.152893	29882.882812
399.168793	168.0
399.172485	153.126755
399.243011	32.0
399.421906	43.0
399.946259	36.0
400.198212	213.0
400.414398	12.0
400.426971	12.0
400.465759	52.0
400.763336	27.0
400.882812	50.0
401.046356	21.0
401.276001	22.0
401.452209	12.0
401.628448	63.0
401.663055	45.0
401.817322	22.0
401.996796	41.0
402.630005	37.0
403.15332	12.0
403.54129	34.0
403.632782	29.0
403.803192	26.0
406.788025	13.0
406.810181	37.0
417.16748	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211818
PEPMASS=488.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_2,3-dimethylbutyric-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)N(C(=O)CCCc1c[nH]c2ccccc12)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C29H33N3O4/c1-18(2)19(3)28(34)32(26(29(35)36)15-21-17-31-25-13-7-5-11-23(21)25)27(33)14-8-9-20-16-30-24-12-6-4-10-22(20)24/h4-7,10-13,16-19,26,30-31H,8-9,14-15H2,1-3H3,(H,35,36)/t19?,26-/m0/s1
INCHIAUX=AFMHPUSEDJLCSY-SYCQMTRVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211818
SCANS=335
100.110985	154.153091
105.069733	327.845673
108.081161	397.437073
125.034782	919.492798
126.091255	7577.847168
133.063553	121.315155
183.091293	270.922852
213.103088	966.790039
229.096634	317.287476
232.170273	686.981079
278.148193	94.072067
389.147736	221.804626
488.255859	4747.944824
925.148193	11.608103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211819
PEPMASS=191.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cccc(c1)n2cnnn2
INCHI=InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
INCHIAUX=UNTMKIYQHROFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211819
SCANS=336
104.050072	108.0
104.062889	169.0
105.545334	31.0
106.034798	94.0
106.237061	11.0
107.875099	11.0
112.073235	103.0
113.059502	611.0
113.071396	253.0
119.072762	113.0
120.041328	107.0
120.046486	94.0
120.055092	113.0
121.038002	44.0
126.183716	11.0
130.064484	115.0
130.087769	98.0
136.075592	357.0
136.308304	13.0
146.057617	98.0
146.065216	53.0
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162.016953	72.0
168.08815	193.0
169.794754	11.0
171.041336	144.0
174.051315	29.0
174.061035	249.0
175.473557	11.0
177.065765	1160.0
181.017487	11.0
181.074539	75.0
185.043961	92.0
189.482071	13.0
192.06749	576.0
193.681946	11.0
198.062683	98.0
202.05014	94.0
205.099609	360.0
206.066055	83.0
206.115662	31.0
209.089157	108.0
220.061401	180.0
220.129929	29.0
222.000397	55.0
237.094284	120.0
240.029526	100.0
248.096832	99.0
248.185898	25.0
276.100067	304.0
304.129791	2455.422607
306.129517	112.0
312.110565	72.0
330.278198	13.0
331.069305	67.0
342.956543	15.0
348.094299	1061.0
348.203186	105.0
349.104492	220.0
349.159271	15.0
349.188782	3997.855957
349.200348	98.0
349.213135	247.0
349.493896	36.0
349.58493	15.0
349.681854	48.0
350.09021	143.0
350.116669	112.0
350.175446	75.0
351.063599	39.0
352.112	39.0
359.929474	105.0
417.247681	71.0
493.70108	12.0
532.921448	11.0
538.461304	13.0
600.128235	61.0
662.951965	11.0
677.769836	11.0
721.905762	13.0
739.464661	11.0
767.468567	11.0
960.894958	13.0
1051.015381	13.0
1118.35498	11.0
1154.590698	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211820
PEPMASS=275.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_glycolic-acid_Tyramine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N(CCc1c[nH]c2ccc(O)cc12)C(=O)CO
INCHI=InChI=1S/C14H16N2O5/c17-7-13(20)16(14(21)8-18)4-3-9-6-15-12-2-1-10(19)5-11(9)12/h1-2,5-6,15,17-19H,3-4,7-8H2
INCHIAUX=URXVUFYGLCMAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211820
SCANS=337
103.051987	44.114426
108.043976	755.204895
108.053482	50.811714
112.038956	302.73056
115.054459	1114.561035
117.043518	76.493233
117.069801	148.372925
118.06501	2119.275391
118.073166	35.956455
120.043678	181.138901
121.041565	127.618172
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122.000015	43.981136
122.006134	44.037445
122.013885	45.87476
122.023529	55654.933594
122.037498	691.241089
122.046066	29.789522
122.58342	22.618916
122.784691	22.870308
122.83474	34.587307
122.924767	21.01902
123.020035	110.907425
123.056412	20.875399
130.055664	44.408627
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130.074356	149.561508
130.080688	61.839611
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132.069962	43.748528
132.080765	6058.6875
132.091232	99.885208
132.101044	42.284599
133.06572	38.655655
139.05014	974.553589
140.034042	3073.748047
140.041916	79.255692
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144.089386	91.138016
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146.060318	5122.118652
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149.033722	143.47374
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160.076035	529.81012
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160.115463	28.582396
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167.060181	132.051651
169.075241	93.816597
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174.054413	37.193169
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207.0923	76.779106
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219.091034	309.403137
234.102692	195.816635
237.06665	164.5802
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244.087769	281.454193
245.073181	24.51367
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251.083359	22.624456
252.113403	58.038147
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262.060425	30.255928
262.078033	35.306538
262.08548	116.451942
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262.115814	349.98587
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263.081238	624.226685
263.113098	106.970268
264.097992	112.622925
264.171539	20.484226
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267.018097	69.769188
273.062469	34.130383
280.036926	37.721321
280.107819	38669.5625
280.129242	175.931137
281.092072	86.075142
282.092377	21.11339
290.091278	135.295898
308.102936	2622.541992
308.118378	49.599541
309.101929	63.239754
325.111664	108.751038
325.119232	62.789093
326.112823	3099.079834
326.138336	50.407951
326.14389	32.110481
327.096588	48.671539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211821
PEPMASS=326.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccnc1O
INCHI=InChI=1S/C17H15N3O4/c21-15-12(5-3-7-18-15)16(22)20-14(17(23)24)8-10-9-19-13-6-2-1-4-11(10)13/h1-7,9,14,19H,8H2,(H,18,21)(H,20,22)(H,23,24)/t14-/m0/s1
INCHIAUX=IBNGNIWLQWBNNW-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211821
SCANS=338
102.127777	960.097473
112.075027	84.284554
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113.059776	19200.132812
113.068069	231.645218
113.075386	62.606888
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113.718643	13.87645
115.054008	204.552368
117.055946	207.212494
117.07003	66.601799
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118.07502	17.410799
126.091072	31.144569
127.053864	51.297005
130.065247	4240.187012
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130.080536	26.136572
130.086578	137.942123
131.063263	16.75861
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132.070709	32.180218
132.080948	4341.603027
132.089066	82.902603
132.098221	32.81374
136.074997	81.312782
140.050507	27.635801
142.065094	1162.94397
142.072632	105.690933
143.055084	34.730694
143.08902	40.987209
144.044342	255.297089
144.080566	2839.14917
144.090958	109.071289
144.101456	55.642235
145.101578	22.325663
146.059967	11601.287109
146.073669	254.313629
146.082291	19.867086
146.172424	17.436361
146.771194	12.147071
147.290192	11.053852
152.070404	293.038177
155.059052	23.942127
158.083511	82.429169
159.080719	25.009245
159.091782	20372.027344
159.102249	212.780579
159.107346	115.902496
159.119751	55.597916
160.050415	11.013822
160.077301	95.452057
160.084549	94.150162
160.112381	21.692694
160.159332	19.441637
169.076294	95.445427
170.060135	2085.895264
170.07135	55.31049
170.081238	329.603516
170.095932	47.988422
181.085281	31.269234
182.080963	29.461952
187.059723	36.721153
187.086395	650.0047
187.929764	11.212842
187.949829	12.185191
187.974426	11.86911
187.985825	20.363016
188.050232	30.198196
188.07074	25977.369141
188.090942	52.472496
188.094482	20.261236
188.10199	20.325464
188.108536	23.542028
188.226379	20.525215
188.245407	10.021067
189.066162	34.610039
189.223297	15.240922
189.524155	11.279963
189.904938	11.292846
196.072144	29.795132
196.077469	42.288662
197.081284	61.386356
205.097321	13576.339844
205.10672	10.393723
205.114929	46.163727
206.110001	14.42811
206.120132	28.533686
206.476593	15.64662
213.101608	28.746433
236.108459	48.244102
241.098923	39.696228
242.082199	22.008955
243.085663	54.710484
244.132889	18.623034
252.125717	43.664089
253.134247	984.590576
254.118225	25.247673
271.064056	15.06476
271.143921	9060.611328
271.155396	36.605862
271.164276	55.519791
271.170349	17.506325
271.299133	11.099933
281.115936	24.970158
281.128113	1263.359741
281.138275	33.710701
299.139252	929.949951
300.122498	118.789612
317.149384	2697.080811
317.167297	43.199341
317.175964	47.854168
319.717407	10.155015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211822
PEPMASS=355.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_glycolic-acid_Tyramine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)CO
INCHI=InChI=1S/C18H24N2O4/c1-11(2)12(3)18(24)20(17(23)10-21)7-6-13-9-19-16-5-4-14(22)8-15(13)16/h4-5,8-9,11-12,19,21-22H,6-7,10H2,1-3H3
INCHIAUX=HUYNXZONHLKGGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211822
SCANS=339
102.127556	1246.763184
102.137863	53.855373
113.059067	406.697052
118.065788	49.954422
130.064392	483.448853
132.080414	255.479797
146.059296	82.351952
154.063889	66.426842
159.089935	81.554672
171.091949	52.625145
188.070435	789.257324
205.097443	207.479462
235.107773	283.832947
253.135635	30.165998
271.145416	119.74736
317.085907	491.613159
317.145691	91.830528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211823
PEPMASS=377.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C19H16N6O3/c26-18(12-4-3-5-14(8-12)25-11-21-23-24-25)22-17(19(27)28)9-13-10-20-16-7-2-1-6-15(13)16/h1-8,10-11,17,20H,9H2,(H,22,26)(H,27,28)/t17-/m0/s1
INCHIAUX=ZKOOTMQANALRDR-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211823
SCANS=340
104.025322	1167.257324
105.033401	11062.696289
105.039024	113.408142
105.045532	288.094208
105.05172	57.089348
106.052177	49.855045
108.049248	36.617298
108.057449	5020.105957
108.069496	28.457867
109.029305	1724.561768
120.020935	147.037033
121.028236	96.125923
121.039383	122.567108
122.036545	4413.777344
123.044655	447.357819
123.051231	46.496716
124.05191	976.427551
124.066582	26.747889
125.060768	2988.413574
133.02742	738.940369
135.014969	27.773041
135.043945	23625.529297
135.055054	366.967224
135.063019	47.246704
136.037033	10.841252
136.052948	1187.962524
136.062714	47.93943
137.023605	440.113281
151.038788	1840.916748
151.04895	99.283913
152.011459	70.321236
152.046463	73424.53125
152.054947	1771.199585
152.063385	237.59697
152.582184	17.216667
152.906677	14.504711
152.953918	17.191296
152.989304	11.827262
153.085403	35.938812
153.165085	15.439985
153.1931	12.624949
153.460342	22.853338
154.027374	39.849148
189.92836	68.384201
202.934341	722.956482
204.953934	77.733498
217.921692	6124.330078
219.939072	854.93158
230.939606	52.413063
232.945267	3000.908691
234.963455	73.560577
236.535065	13.558855
250.955078	63.975559
260.940704	13677.694336
260.955292	182.440781
262.503632	24.847075
262.848572	21.795986
278.951935	2082.455566
278.967255	49.883202
440.155365	14.037944
462.914581	17.039997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211824
PEPMASS=595.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_4-trifluoromethyl-benzoic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)N(CCc1c[nH]c2ccc(O)cc12)C(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C33H33F3N2O5/c1-20(11-13-32(43)21(2)16-26(40)18-31(32,3)4)15-29(41)38(30(42)22-5-7-24(8-6-22)33(34,35)36)14-12-23-19-37-28-10-9-25(39)17-27(23)28/h5-11,13,15-17,19,37,39,43H,12,14,18H2,1-4H3/b13-11?,20-15-
INCHIAUX=NHZOXWSIOWUOLE-GXOABRLFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211824
SCANS=341
100.022026	49.548615
101.029259	346.441345
102.00032	81.22596
102.054832	74.834351
103.02813	54.853382
104.052795	122.05687
112.021042	64.876076
114.019348	47.175137
114.037048	345.955261
115.054787	53.775509
116.043297	43.615128
116.052925	13746.452148
116.061882	63.490509
116.067688	89.821869
117.049355	98.384911
118.048653	267.836609
118.071884	47.041027
130.06514	7711.449219
130.078384	76.684937
131.026978	56.89183
131.065094	46.581413
132.011383	334.632904
132.080948	328.559601
142.050064	52.317898
142.065781	173.477966
143.027985	338.378571
143.0728	312.622986
144.011948	85.08036
144.031418	45.643764
144.080902	3319.799072
144.091888	102.914528
144.10289	45.109253
146.059738	2127.27002
146.097351	108.94828
148.04274	984.980286
148.050568	75.096741
154.063599	254.594193
156.080856	1292.560059
157.08786	129.849182
158.098236	46.869007
159.091919	2398.141357
159.105698	52.96312
160.00621	51.22435
160.018158	52.227707
160.029404	97.30777
160.042862	70500.015625
160.056946	627.773193
160.064545	49.180138
160.114594	44.07473
162.038803	1593.439575
162.059982	52.436275
169.076202	282.679077
170.06041	1451.080566
170.081741	128.280502
171.091766	1395.109497
172.112686	74.825363
173.108231	1199.728516
174.091354	75.702682
176.037613	105.61129
182.059433	112.813507
183.091431	123.289711
185.07016	279.263641
186.036743	65.463486
187.061325	63.284245
187.086243	384.06308
187.122101	112.477196
188.037842	9515.637695
188.051331	216.359756
188.070709	3601.699707
188.083923	120.142616
190.033066	214.436218
195.091339	74.959778
197.071152	146.569717
199.085983	359.516937
200.050385	59.752632
200.070328	221.835999
201.072021	83.565079
203.04924	188.73909
203.062271	51.962444
205.063995	63.530521
205.097153	863.04657
205.102356	72.443748
205.109375	55.622658
215.079178	50.976715
216.102264	152.989166
217.097412	1049.669678
227.062057	202.510452
229.079987	75.15358
231.111755	121.964371
233.128067	51.513268
245.057983	160.066422
245.074585	459.695892
256.093109	46.512096
257.072693	74.025108
267.057953	57.095684
274.099976	148.46167
275.078705	49.486729
275.085846	113.726715
285.071381	115.721985
300.080719	445.609467
302.095428	389.495605
303.114746	58.838879
318.125488	70.696274
320.106232	166.35968
321.111359	72.085976
328.075897	297.433533
328.111908	1255.717041
329.081482	80.953217
329.11795	57.316105
330.099976	51.060295
340.13089	253.342987
346.085266	763.369812
346.094757	60.847004
346.103119	67.479637
346.121887	22363.287109
346.136536	93.778183
346.14212	156.066559
347.140015	44.719543
348.117706	534.804565
348.135803	298.621429
374.116943	4259.630371
374.139435	67.693192
376.113831	93.666733
392.127594	2786.603516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211825
PEPMASS=381.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc1O
INCHI=InChI=1S/C21H20N2O5/c1-28-19-10-13(6-8-18(19)24)7-9-20(25)23-17(21(26)27)11-14-12-22-16-5-3-2-4-15(14)16/h2-10,12,17,22,24H,11H2,1H3,(H,23,25)(H,26,27)/t17-/m0/s1
INCHIAUX=HWNQLJZAUDPNGG-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211825
SCANS=342
129.102234	69.058311
130.086853	19.553326
135.044281	107.565048
155.008469	11.084331
159.093552	36.939915
175.037476	66.235603
181.073364	266.237
182.058441	51.397533
198.125168	47.993382
199.113068	13.961249
224.097885	93.935097
224.104446	36.626419
270.14502	473.929474
271.085815	23.249676
316.187469	44.969666
318.964325	36.609665
361.116119	5242.841309
361.140167	27.703215
361.152191	14.237414
361.159424	23.084881
362.218536	15.597809
363.10495	28.996544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211826
PEPMASS=204.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211826
SCANS=343
129.014908	49.761326
160.072571	25.894917
356.18634	32.895958
357.118378	3868.333984
357.139923	38.473206
358.19577	24.848745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211827
PEPMASS=186.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211827
SCANS=344
105.069382	199.25235
115.052963	113.706696
117.059814	117.51226
118.065514	1099.176636
130.06485	738.204956
132.080566	815.917664
132.094604	58.212532
142.064774	307.112
144.080765	1058.023438
146.060104	3589.626953
146.973557	18.336159
159.091873	3263.923828
160.075378	247.248566
168.08049	82.299706
170.059418	379.220703
187.087753	88.146767
188.071121	8081.680176
188.119888	108.926987
205.097198	3904.805664
257.164276	458.042847
257.171692	136.061264
303.167908	58.090504
304.115295	300.223541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211828
PEPMASS=357.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[SH]1C=CC2=C1CCC2
INCHI=InChI=1S/C19H20N2O3S/c22-18(23)16(10-13-11-20-15-6-2-1-5-14(13)15)21-19(24)25-9-8-12-4-3-7-17(12)25/h1-2,5-6,8-9,11,16,20,25H,3-4,7,10H2,(H,21,24)(H,22,23)/t16-/m0/s1
INCHIAUX=IGRSOHFGGOVSFE-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211828
SCANS=345
102.128525	82.0
102.244423	86.0
115.055367	257.0
118.06456	689.0
129.921234	71.0
130.065033	7089.251953
130.076248	213.125
130.180939	30.0
130.225739	56.0
130.692154	30.0
130.7155	26.0
130.846619	50.0
131.184586	28.0
131.229568	52.0
131.611267	28.0
131.704987	28.0
132.080658	1009.0
142.065445	434.0
142.085663	25.0
142.861786	38.0
144.080734	449.0
146.059753	1580.204834
147.057739	131.0
147.175842	27.0
154.866684	77.0
154.948776	1035.681763
156.937561	118.0
156.946655	656.0
158.08403	194.0
159.091385	6808.982422
159.101471	139.0
159.107407	37.0
160.04982	95.0
160.074982	326.0
160.087585	55.0
160.098633	142.0
160.91333	50.0
164.632278	95.0
169.050629	77.0
170.060257	2801.688965
170.095734	46.0
174.957977	76.0
182.648224	50.0
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182.943695	38668.964844
182.958206	1667.632935
183.019867	26.0
183.058121	24.0
183.175018	48.0
183.291946	50.0
183.732361	32.0
183.862244	30.0
183.992172	40.0
184.083786	23.0
184.365173	26.0
184.744965	27.0
184.94191	15627.611328
184.953918	695.275024
185.893112	27.0
186.023758	44.0
186.27446	46.0
186.684113	29.0
187.070572	162.0
188.070908	3924.879883
188.094482	98.0
188.918213	32.0
188.978668	44.0
189.0811	185.0
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199.972229	105.0
200.352554	48.0
201.97081	226.0
239.966293	159.0
241.958115	73.0
241.970322	109.0
271.970917	116.0
296.005859	70.0
298.0224	27.0
305.992126	42.0
323.015747	196.0
325.018829	101.0
340.088898	25.0
341.001892	93.0
341.014252	381.989075
341.027802	13271.308594
341.055969	75.0
341.080048	77.0
341.103394	31.0
341.141113	27.0
342.476807	24.0
343.026001	5322.858887
343.052551	81.0
343.078735	69.0
343.253845	80.0
343.451202	24.0
344.715576	24.0
345.404114	23.0
345.573425	65.0
351.00769	91.0
352.02063	111.0
353.002594	117.0
353.011444	121.0
368.89386	108.0
369.020844	1128.006104
370.006042	132.369156
371.018799	341.0
371.072021	157.0
372.002319	569.652832
386.97113	85.0
387.032471	955.0
387.04837	83.0
388.090393	35.0
389.033844	835.482361
389.062531	27.0
694.720581	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211829
PEPMASS=357.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_formic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)N(C=O)CCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C19H17FN2O4/c1-26-17-4-2-3-15(20)18(17)19(25)22(11-23)8-7-12-10-21-16-6-5-13(24)9-14(12)16/h2-6,9-11,21,24H,7-8H2,1H3
INCHIAUX=SLAUMWUOWYPBQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211829
SCANS=346
102.129768	36.66515
103.040657	47.632141
103.053345	64.437386
104.012268	42.594238
104.025665	4040.897217
104.034187	78.833534
105.06987	37.396011
115.054474	856.451416
116.049957	74.501671
117.057312	376.52124
117.069695	191.655258
117.07592	36.932602
118.065132	4315.588379
118.07238	87.424896
118.079361	84.055992
119.062752	33.126091
120.020447	8666.164062
120.029488	336.455017
120.034592	57.443764
120.042221	38.699265
123.043709	28.348667
123.055771	49.523891
127.053383	97.104042
128.050934	73.824234
130.031769	32.443451
130.041824	44.368248
130.052124	60.995911
130.065002	43220.097656
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130.078156	343.845459
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132.080536	4276.210938
132.092499	95.277466
142.065155	3100.787109
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150.007767	46.394436
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150.03186	444.596832
150.035904	70.366158
150.049332	63.164394
151.04599	28.637676
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158.084122	18183.589844
158.097076	323.776337
158.107224	93.781349
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159.076324	31.326555
159.10498	206.873276
159.111618	46.094162
160.075775	2762.703369
160.088654	70.560677
161.074738	29.947395
163.052155	28.636356
165.054581	160.589294
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170.04834	44.203701
170.060013	10041.517578
170.069168	213.134857
170.07814	89.822418
170.090637	31.510006
171.05603	61.243107
177.053696	80.042175
188.061111	57.834145
188.070724	17721.044922
188.08783	150.534851
191.044922	187.499252
205.097031	79.77803
209.055099	38.477024
217.085983	40.498791
219.039291	110.330116
232.078751	31.111597
233.106903	44.732059
234.113495	115.773041
237.051117	569.679321
244.09845	208.908905
263.037354	41.838387
263.07901	54.206806
276.090424	29.576357
279.077728	303.717773
279.085876	41.887547
281.087952	169.031601
281.094818	167.720627
290.092529	374.539307
290.099152	46.9245
291.074524	174.765244
292.078796	47.311687
308.016205	36.124153
308.042877	41.297401
308.062653	32.582058
308.067352	38.469528
308.078186	39.812065
308.082947	96.80088
308.102814	59893.230469
308.113739	73.376724
308.124481	406.022461
309.086029	45.317856
309.134308	92.875237
309.342987	28.053699
309.963989	29.622843
318.087311	936.451477
318.101105	29.942139
335.108368	37.696392
336.088409	85.230148
336.098541	2070.861328
336.110352	60.798187
336.12262	29.894903
337.080811	646.689636
354.108521	1197.119385
354.121552	58.940552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211830
PEPMASS=369.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formic-acid_2,5-dimethoxybenzoic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1
INCHI=InChI=1S/C20H20N2O5/c1-26-15-4-6-19(27-2)17(10-15)20(25)22(12-23)8-7-13-11-21-18-5-3-14(24)9-16(13)18/h3-6,9-12,21,24H,7-8H2,1-2H3
INCHIAUX=WYVOBIAKBINEPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211830
SCANS=347
114.05722	32.494987
115.054817	67.193893
117.05687	55.322483
117.069229	28.557331
118.065826	236.659805
118.07058	28.534576
130.06514	4563.981934
130.072647	43.146507
130.078537	30.058407
131.075958	54.270924
132.080719	5661.385254
132.095917	56.065849
132.1064	43.443924
133.090576	33.072788
142.050613	41.014591
142.064987	566.098267
142.081192	42.637615
143.086609	36.134129
144.045044	58.536007
144.080627	1596.751221
146.059952	1415.780273
146.06929	35.494934
146.077438	35.775978
146.097504	66.516792
155.072586	45.255291
157.061172	90.994141
157.076523	246.097458
157.084167	40.512913
158.061859	46.43264
158.083969	1888.601562
158.096283	195.595154
158.10408	63.262135
158.109421	35.949566
159.067017	28.319927
159.073486	31.665985
159.081024	65.7351
159.091812	21576.757812
159.103424	276.331848
159.110229	75.301445
160.072617	42.735161
160.077072	209.698685
160.112244	878.386108
160.121033	34.869549
167.06131	203.63588
169.076172	416.725525
170.060181	3183.779053
170.072495	65.534859
170.09726	307.404999
185.031677	29.957321
185.071198	11666.238281
185.080658	38.51461
185.087524	88.28978
185.090134	38.815285
185.100113	43.750603
186.053589	40.034416
187.086761	415.47699
187.122833	864.536194
188.070801	8778.000977
188.081589	122.1623
188.097565	28.712376
188.103577	72.907356
197.105911	29.592838
199.086197	29.223238
202.074478	256.646729
203.081314	4145.249023
203.090515	35.053902
203.097961	75.238731
205.097275	7984.529297
213.065033	371.152466
215.081284	69.034569
217.097153	122.059349
225.067245	36.432697
227.082809	50.699627
228.086456	40.059772
230.951004	33.164024
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231.098419	39.700882
231.11293	58427.960938
231.124405	194.246689
231.131882	512.490234
231.147095	72.956383
231.33197	28.758097
232.160461	38.63485
233.113846	41.050556
240.074356	185.41423
241.097076	47.781647
243.075119	104.571999
245.092041	990.065796
246.101334	30.299168
255.112823	44.249489
257.091705	52.920898
259.10791	20161.019531
259.119293	43.748482
259.128448	171.66391
261.119049	28.568624
271.123291	481.950195
281.091736	68.400269
283.113678	32.295261
283.123474	433.943359
286.118866	721.295227
288.132599	46.180195
300.134827	183.811707
316.127106	267.344299
316.133789	64.675201
317.131744	77.846474
328.129211	192.899155
328.146637	86.524643
334.137024	31.030901
334.142731	59.657818
346.151184	55.330727
371.14856	47.459324
372.170166	548.755676
373.167969	80.209923
374.149963	636.907715
374.153168	87.459496
375.147644	28.630692
400.162781	44.923
400.167084	502.857056
417.155487	961.549744
417.192169	3105.211426
418.151855	30.293694
418.166382	67.894402
418.189117	30.539455
418.215393	50.78661
445.187469	1641.699219
446.182983	49.222733
446.195282	84.09346
463.197693	4859.227539
464.193604	84.143097
465.197266	74.611595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211831
PEPMASS=333.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
INCHI=InChI=1S/C20H16N2O3/c1-2-13-7-9-14(10-8-13)19(23)22-18(20(24)25)11-15-12-21-17-6-4-3-5-16(15)17/h1,3-10,12,18,21H,11H2,(H,22,23)(H,24,25)/t18-/m0/s1
INCHIAUX=BEEDPVYRSAJADN-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211831
SCANS=348
109.236572	13.0
128.986649	13.0
130.068069	82.0
130.084198	110.0
132.055832	215.0
147.975281	13.0
172.399689	13.0
177.052032	139.0
195.061432	99.0
204.854874	13.0
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225.57634	13.0
227.410553	13.0
245.264999	13.0
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311.104156	139.0
317.290039	13.0
355.909271	40.0
380.127319	91.0
397.56897	150.0
398.134521	572.84613
425.335815	13.0
443.615356	13.0
473.093964	117.0
495.143402	135.0
497.179504	101.0
515.078979	108.0
515.195374	1305.820557
515.225098	71.0
515.374817	142.0
516.395081	15.0
670.673889	13.0
813.906006	13.0
831.963806	13.0
846.706238	13.0
1071.090332	13.0
1178.968018	13.0
1187.049438	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211832
PEPMASS=465.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_formic-acid_Tyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1
INCHI=InChI=1S/C19H17IN2O4/c1-26-14-3-4-17(20)16(9-14)19(25)22(11-23)7-6-12-10-21-18-5-2-13(24)8-15(12)18/h2-5,8-11,21,24H,6-7H2,1H3
INCHIAUX=RSTYOHGPZBWEHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211832
SCANS=349
118.064507	133.053131
123.055969	207.488663
124.019646	249.767624
125.015053	5971.289062
125.029205	137.506165
127.0121	993.526184
127.031914	77.430931
130.065109	2381.302734
132.080887	668.676331
141.010544	113.301071
142.065063	65.446198
143.025558	265.146301
143.072327	67.402473
144.079742	283.835052
146.060669	391.651245
153.010178	31651.523438
153.021225	714.534119
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159.091949	4526.805176
159.106674	91.745407
160.075958	65.16494
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188.071243	920.657166
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282.104614	402.629852
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311.095184	2979.433105
313.088379	305.280609
339.089752	132.063004
340.072052	242.839722
357.098236	321.45105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211833
PEPMASS=357.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-chloro-2-methylbenzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)cccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H17ClN2O3/c1-11-13(6-4-7-15(11)20)18(23)22-17(19(24)25)9-12-10-21-16-8-3-2-5-14(12)16/h2-8,10,17,21H,9H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1
INCHIAUX=UHKKMRCQAKCQOJ-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211833
SCANS=350
101.039772	47.752708
103.05278	58.082531
115.054047	830.217773
117.058647	46.728806
117.069778	291.133911
118.065224	3047.090088
118.074013	68.615631
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127.055023	52.052567
128.034088	106.375595
128.039398	41.90929
128.049652	38695.996094
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142.065308	3099.308594
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144.0448	68.124054
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170.060211	8371.706055
170.072937	234.327988
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184.063156	50.591824
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186.059113	31.111654
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188.059097	40.795341
188.070862	15029.666992
188.088501	90.043068
188.094162	75.771202
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213.06604	3042.778076
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225.066574	151.725708
229.061478	358.014771
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231.076492	4755.946289
231.112991	50.838085
243.070526	45.425888
243.077057	925.780762
243.087051	45.678928
257.107819	95.059166
258.112213	37.299934
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269.106506	30.191353
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281.102264	80.019035
281.107819	576.743042
287.121613	97.645844
296.118134	5900.652832
296.135651	36.211952
297.098053	32.147774
297.131348	75.032669
298.122162	52.631947
299.137665	300.090179
314.104828	41.003819
314.128662	15478.788086
314.141266	140.141129
314.146606	39.41201
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315.115509	49.712059
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324.114349	124.325317
325.117279	66.697159
342.111786	62.201065
342.123352	5606.098633
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343.10675	89.130615
343.115265	50.299095
344.134949	33.656784
359.240723	66.177803
360.084686	42.977215
360.114166	73.539833
360.134308	44052.167969
360.154114	304.732239
360.158997	69.028214
360.243103	37.472317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211836
PEPMASS=181.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211836
SCANS=353
107.04847	55.853149
109.042282	85.261543
139.065628	92.127335
154.074158	43.360786
172.072815	73.610161
186.080383	88.187843
215.081772	123.253227
243.113022	232.349091
259.070496	207.265854
287.102783	3367.850586
303.111084	127.453094
304.098267	102.673866
315.133606	494.478607
331.107635	114.734596
359.043854	20.40871
359.124237	8716.082031
359.147919	139.121735
377.149567	232.401001
393.146973	95.517067
403.129761	396.161835
405.179108	235.348862
421.140625	659.874573
450.169373	26.180515
493.160217	196.613922
584.27478	38.83437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211837
PEPMASS=199.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211837
SCANS=354
119.086449	137.521545
130.064529	253.382584
130.071182	30.302782
132.081726	117.199554
142.064774	41.962364
144.0802	23.033857
146.060684	154.784134
146.066666	39.854752
158.085815	35.804585
159.091766	2472.211426
169.077591	73.561325
170.05867	114.4468
186.114914	47.833359
187.086472	454.323517
188.070099	788.906555
188.076797	71.625397
189.215302	11.268445
205.09845	233.8759
224.108276	36.032818
269.164764	49.137398
270.149994	22.76108
287.175293	1616.313232
288.185242	107.100174
297.15921	39.754215
315.169922	1420.775879
315.176849	85.13356
315.18808	34.854424
333.179352	28.307909
333.186676	63.85857
369.212769	156.600357
369.219299	201.402344
397.212036	66.362129
397.224243	31.620102
416.22699	84.922371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211838
PEPMASS=359.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbenzoic-acid_formic-acid_Tyramine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(C(=O)N(C=O)CCc2c[nH]c3ccc(O)cc23)c1C
INCHI=InChI=1S/C20H20N2O3/c1-13-4-3-5-17(14(13)2)20(25)22(12-23)9-8-15-11-21-19-7-6-16(24)10-18(15)19/h3-7,10-12,21,24H,8-9H2,1-2H3
INCHIAUX=DTQPLWDMGUNQOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211838
SCANS=355
114.091621	1984.699463
115.07608	822.133972
119.048775	85.259857
130.064774	691.067566
132.080597	493.110748
146.06073	1393.622192
159.091751	5981.21582
188.07074	6460.736328
205.097931	2213.467529
273.158569	1243.429077
283.145203	339.593781
301.15564	8511.69043
319.164337	2853.616211
405.216248	1763.572998
433.212494	651.460693
451.220367	528.856873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211839
PEPMASS=442.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_2-methoxyquinoline-4-carboxylic-acid_Tyramine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N(CCc2c[nH]c3ccc(O)cc23)C(=O)CO)c2ccccc2n1
INCHI=InChI=1S/C23H21N3O5/c1-31-21-11-18(16-4-2-3-5-20(16)25-21)23(30)26(22(29)13-27)9-8-14-12-24-19-7-6-15(28)10-17(14)19/h2-7,10-12,24,27-28H,8-9,13H2,1H3
INCHIAUX=XTACBHSUUQCNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211839
SCANS=356
101.191055	106.0
115.074287	378.0
122.02491	107.0
125.095764	136.0
128.055435	120.0
130.062698	81.0
142.06694	11.0
144.084595	11.0
146.087997	49.0
146.960617	96.0
156.149536	114.0
159.091568	130.0
166.052017	90.0
177.070831	77.0
188.072479	279.0
199.093231	394.0
205.097153	366.0
208.102417	121.0
225.074188	89.0
255.091995	92.0
315.153473	123.0
321.272278	92.0
323.121674	73.0
339.101959	27.0
342.128113	62.0
385.170532	123.093025
385.31073	70.0
386.683868	80.0
413.148102	50.0
429.317902	142.520615
430.032471	47.0
430.703674	18.0
430.739532	70.0
431.160126	76.0
431.301361	1402.73291
431.329712	110.0
431.574402	83.0
432.289703	132.0
432.530914	14.0
433.25351	129.0
433.874451	31.0
527.929688	113.0
566.949463	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211840
PEPMASS=453.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dihydroxybenzoic-acid_4-acetyl-butyric-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N(C(=O)c1cc(O)cc(O)c1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C24H24N2O7/c1-14(27)5-4-8-22(30)26(23(31)15-9-17(28)12-18(29)10-15)21(24(32)33)11-16-13-25-20-7-3-2-6-19(16)20/h2-3,6-7,9-10,12-13,21,25,28-29H,4-5,8,11H2,1H3,(H,32,33)/t21-/m0/s1
INCHIAUX=OVTCHDQAYVBZIG-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211840
SCANS=357
105.069984	710.247864
111.082062	100.000778
123.078972	183.059036
130.065567	1010.839783
132.082031	396.204407
132.931152	76.067566
133.064575	29317.289062
133.078094	306.581665
135.117203	42.864315
146.060043	1096.484619
159.091751	10725.136719
160.074905	160.991074
186.113419	219.875671
187.086975	1800.878296
188.070526	6920.164551
189.08226	251.989517
205.097488	2173.922852
287.174774	7580.059082
297.15976	340.850616
315.170227	10187.769531
316.169617	154.531479
317.124176	33.882683
407.100739	90.094193
419.233032	2773.259033
447.229004	926.450439
449.140442	104.912476
464.169739	74.835571
464.19873	23.350836
464.308472	3992.637451
464.337738	70.621887
464.356934	20.315929
465.184784	40.534729
465.238373	2406.187012
465.343964	73.698959
465.905579	31.641083
466.163513	539.453613
466.619781	43.054531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211841
PEPMASS=367.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)/t13?,14?,15?,19-,22?/m0/s1
INCHIAUX=IIFQMULVPXMHCV-JRUMVTRASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211841
SCANS=358
104.072502	74.0
104.483078	35.0
106.052589	78.0
109.0364	152.0
116.03492	83.0
116.653259	54.0
122.024918	102.0
129.072281	118.0
132.980576	134.0
141.069046	136.0
146.097488	12.0
146.658035	34.0
158.099503	238.0
161.132553	151.0
166.078323	138.0
179.360397	58.0
186.094452	98.0
193.074783	57.0
193.867783	74.0
197.105698	368.0
199.094055	152.0
206.12468	124.0
208.097885	95.0
211.088074	814.45282
213.098419	28.0
238.351074	66.0
240.163376	102.0
251.15213	136.0
251.157257	179.0
252.138092	61.0
253.169128	119.0
269.126648	94.0
269.167145	285.901794
269.175629	173.0
274.988983	44.0
285.938232	100.0
298.136292	73.0
301.075043	89.0
301.140442	85.0
313.149414	215.0
313.156403	150.0
340.205963	229.72728
340.251129	128.0
341.164307	85.0
341.186249	4838.255371
341.22525	60.0
341.264343	382.0
341.294861	47.0
342.152222	165.51004
342.164978	268.48996
342.21817	126.0
342.244324	31.0
342.482635	43.0
342.532043	60.0
342.918762	31.0
343.131104	82.0
343.183472	88.0
437.917572	58.0
466.462738	11.0
588.804993	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211842
PEPMASS=385.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_L-tryptophan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C24H20N2O3/c27-23(18-12-10-17(11-13-18)16-6-2-1-3-7-16)26-22(24(28)29)14-19-15-25-21-9-5-4-8-20(19)21/h1-13,15,22,25H,14H2,(H,26,27)(H,28,29)/t22-/m0/s1
INCHIAUX=FXWFEMSXANYXKN-QFIPXVFZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211842
SCANS=359
105.07309	120.0
143.10405	26.0
145.352371	22.0
151.150253	87.0
163.074203	110.0
179.087067	31.0
181.080887	134.0
198.861435	77.0
265.175934	57.0
411.095123	392.0
415.273773	94.0
417.289368	70.0
419.248749	28.0
421.238525	94.0
471.319244	67.0
473.343353	70.0
476.272858	67.0
477.261993	150.0
477.296967	145.0
477.311981	65.0
478.781738	30.0
479.122009	73.0
479.20108	107.0
479.225159	121.0
479.26236	5274.955078
479.336914	152.0
479.868317	49.0
480.160797	113.0
480.539459	28.0
481.147156	304.0
481.221405	55.0
481.872772	23.0
481.952087	44.0
483.138916	92.0
484.731689	66.0
485.347382	73.0
490.328796	36.0
491.094208	57.0
496.241394	108.0
728.020569	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211843
PEPMASS=256.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCN)c(Cl)n1
INCHI=InChI=1S/C12H18ClN3O/c1-9-5-6-10(11(13)16-9)12(17)15-8-4-2-3-7-14/h5-6H,2-4,7-8,14H2,1H3,(H,15,17)
INCHIAUX=CLPRSGASKOBFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211843
SCANS=360
100.005226	251.559189
100.997177	457.677582
105.045998	122.928703
107.060562	1392.898193
108.044189	3721.50415
110.016212	823.381165
110.097641	83.496323
117.043243	264.032318
120.045219	309.501099
123.024872	87.784195
125.040512	111.029327
126.010445	29427.517578
126.018021	803.08844
126.026329	211.07309
126.03125	290.399902
126.055344	996.133972
126.104401	13.42101
126.587082	22.029638
127.006493	46.234104
127.11422	36.633362
128.007431	1491.485718
128.028687	106.316658
128.107941	74.708488
129.102936	550.441345
135.056503	685.480103
138.01062	1441.190552
140.107803	886.713806
144.021286	1003.196411
146.019379	72.642136
153.03447	10533.410156
153.113632	20.188061
153.94075	52.733269
153.961197	43.775158
154.005508	101812.976562
154.014236	1320.421265
154.019608	827.329041
154.026596	458.420715
154.051315	70.931129
154.068344	22.095747
154.094162	54.99757
154.168991	36.077576
154.24585	10.950627
154.364853	122.342476
154.828445	30.773766
154.896072	24.012157
154.995987	143.931732
155.13855	73.669846
155.205872	20.386889
155.22348	14.466992
155.240677	17.931566
155.453796	29.798594
156.002563	3986.453125
156.149536	80.869049
156.467773	21.514135
170.061859	111.72319
171.032333	2763.365234
183.032272	3644.53418
184.026474	202.065765
184.547104	12.081685
185.027161	129.93364
185.165161	181.566101
220.144409	268.713135
220.149368	122.389771
238.123886	640.650391
239.094406	11979.704102
239.106003	151.181427
239.114532	25.509598
240.108551	272.314392
255.149994	826.133972
256.120636	14961.473633
256.137878	112.471092
256.191864	17.178997
256.204071	74.223816
257.014557	27.675978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211844
PEPMASS=174.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211844
SCANS=361
101.039009	7493.235352
101.044479	536.009766
101.048714	453.7547
101.885933	15.0
102.031837	301.0
102.80909	131.0
103.123047	330.0
105.034561	85.0
105.1054	59.0
107.07412	35.0
112.34951	422.0
117.237625	35.0
119.048416	1156.0
127.040932	98.0
127.961349	158.0
128.02887	51.0
128.04985	51348.375
128.056549	1267.625732
128.063034	150.0
128.858337	168.0
128.943939	78.0
129.04451	2945.987549
129.101334	900.0
129.488464	11.0
130.290375	91.0
130.33699	13.0
131.179291	34.0
143.042145	35.0
146.060608	9550.608398
146.070999	486.0
148.327118	35.0
156.045319	1406.0
156.053467	404.0
169.860397	34.0
173.465576	35.0
174.054581	396.0
175.923386	40.0
181.736801	34.0
189.099731	330.0
203.965775	34.0
214.819199	34.0
222.998459	35.0
229.100052	63.0
247.918732	34.0
258.656311	35.0
267.891266	34.0
273.148041	84.0
314.832855	35.0
323.361633	35.0
352.527649	34.0
363.858459	39.0
369.536713	11.0
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397.923004	34.0
450.896271	35.0
462.090546	35.0
540.562683	34.0
555.563904	34.0
618.512085	35.0
622.063843	34.0
624.322205	34.0
653.571472	34.0
676.576843	35.0
684.673401	35.0
699.315369	35.0
724.440491	34.0
759.31073	34.0
791.250488	34.0
800.324219	35.0
806.735229	34.0
830.768677	34.0
838.191223	35.0
841.231384	34.0
854.567139	35.0
863.552856	34.0
884.353394	68.0
903.077881	35.0
907.217163	34.0
939.246826	34.0
963.311951	35.0
991.020935	35.0
1017.238525	35.0
1026.154419	37.0
1026.516724	37.0
1030.969849	34.0
1045.64624	12.0
1085.11792	35.0
1113.990356	34.0
1147.823975	153.0
1157.112061	35.0
1167.821777	35.0
1192.880127	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211845
PEPMASS=333.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodobenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)c1ccccc1I
INCHI=InChI=1S/C12H17IN2O/c13-11-7-3-2-6-10(11)12(16)15-9-5-1-4-8-14/h2-3,6-7H,1,4-5,8-9,14H2,(H,15,16)
INCHIAUX=XGWJNMHSBSWUSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211845
SCANS=362
104.026161	1065.0
108.777534	12.0
112.074997	270.0
120.055191	116.0
131.092957	11.0
136.293732	11.0
145.752274	11.0
174.833511	11.0
188.107559	93.0
195.223923	13.0
195.748749	107.0
202.55957	115.0
202.924088	109.0
202.935272	5925.446289
202.947235	497.0
204.95166	24.0
205.34082	27.0
210.476883	96.0
211.122208	42.0
217.405121	13.0
220.94632	113.0
227.410599	11.0
227.514816	68.0
230.614471	88.0
230.814865	28.0
230.886444	12.0
230.915085	71.0
230.929871	33020.300781
230.943726	1303.0
231.820511	24.0
231.954437	27.0
231.971176	31.0
231.978363	96.0
232.035767	41.0
232.081223	26.0
232.124298	14.0
232.133865	13.0
232.223953	22.0
232.308594	28.0
232.354065	28.0
232.397171	27.0
232.600723	47.0
233.005707	42.0
233.377457	35.0
233.411057	50.0
234.71579	25.0
247.955109	556.0
247.963242	60.0
259.955719	663.0
280.077911	13.0
281.435852	13.0
309.361298	13.0
314.849579	117.0
316.018585	6036.708008
316.037872	276.0
316.068604	108.0
317.206055	52.0
317.726562	12.0
317.939362	44.0
323.737366	174.0
331.046417	26.0
332.857758	73.0
333.001038	55.0
333.045105	14003.650391
333.072693	48.0
333.22464	49.0
333.388092	22.0
333.439697	62.0
334.073822	82.0
334.317871	60.0
334.765991	35.0
334.921204	15.0
335.527954	35.0
335.668945	21.0
335.847382	21.0
336.918945	21.0
345.471222	25.0
375.898132	12.0
384.010864	11.0
400.093994	13.0
440.254364	73.0
524.701355	11.0
558.737244	11.0
570.440247	13.0
572.046875	13.0
591.77002	132.0
684.739136	13.0
685.972656	11.0
703.008423	11.0
709.402588	13.0
722.446594	13.0
743.776428	13.0
753.505371	13.0
824.677612	13.0
860.822693	13.0
871.435303	56.0
876.617188	13.0
886.222656	13.0
899.588623	13.0
916.30365	11.0
925.875	13.0
951.648254	11.0
959.065918	11.0
969.581177	11.0
1045.68689	150.0
1078.608887	13.0
1130.236572	14.0
1142.710815	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211846
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211846
SCANS=363
107.07412	48.671856
108.044418	3608.837158
108.056686	54.529625
109.039635	127.444138
110.059471	173.300079
113.992676	21.466265
115.064339	16.715477
126.010338	36.458073
126.055542	714.159607
128.026367	936.484375
128.051163	47.135941
129.10228	771.065125
131.929703	97.148178
136.039474	11582.385742
136.045807	60.535988
136.053665	232.554169
154.00528	770.215027
154.050095	388.247467
172.016083	11527.40332
172.031708	142.391266
173.0159	255.201553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211847
PEPMASS=363.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NCCCCCN)c1
INCHI=InChI=1S/C13H19IN2O2/c1-18-10-5-6-12(14)11(9-10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17)
INCHIAUX=ZAGXKJWEONQXKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211847
SCANS=364
101.987419	22.0
106.040771	493.0
119.198006	22.0
123.836021	102.0
123.988121	25.0
124.012611	104.0
124.051628	4834.0
124.068581	28.0
124.094826	251.0
124.741455	42.0
124.767578	50.0
130.270645	104.0
132.868408	22.0
133.281494	85.0
134.035034	205.0
135.043182	1177.132568
143.237564	22.0
150.055557	119.0
151.063339	704.151917
164.068649	126.0
165.076065	187.0
166.044052	52.0
182.830963	22.0
202.93512	599.599976
207.124893	32.0
217.923187	1328.0
217.965897	126.0
218.116638	79.0
219.117508	95.0
220.939316	92.0
220.94632	82.0
230.943726	85.0
232.792389	72.0
232.936188	92.0
232.945908	5316.990723
232.966309	118.0
232.991333	143.0
233.816742	39.0
233.941635	100.0
249.632965	22.0
250.957336	76.0
260.673401	69.0
260.927032	34.0
260.939972	29078.695312
260.954651	872.689331
260.968048	211.0
261.35849	53.0
261.820831	70.0
262.123322	24.0
262.237762	24.0
262.418365	53.0
264.230438	34.0
265.275635	22.0
277.968628	90.0
278.975067	111.0
289.973206	126.0
290.966278	137.0
301.79483	22.0
307.816284	22.0
312.824005	159.0
344.010254	84.0
345.763214	161.0
346.029572	8681.107422
346.052399	38.0
360.480957	22.0
362.350067	54.0
362.427826	55.0
362.8974	295.0
363.033691	193.0
363.056091	29050.0
363.075287	483.0
363.109863	70.0
363.193665	81.0
363.33136	58.0
364.169647	23.470589
364.418884	43.0
364.430878	31.0
364.478851	51.0
364.505859	36.0
364.625793	55.0
364.865784	26.0
365.018799	124.0
365.198853	27.0
366.286163	26.0
402.044128	22.0
405.104645	57.0
449.709778	22.0
469.432281	123.0
546.567871	24.0
549.365723	87.0
594.43219	22.0
610.833374	22.0
611.905212	22.0
642.870972	22.0
655.854126	22.0
664.846252	22.0
675.515076	22.0
727.182312	22.0
795.621399	22.0
857.563293	22.0
901.587036	22.0
971.655823	22.0
1012.635254	22.0
1078.959595	22.0
1090.111084	115.0
1096.633911	22.0
1186.060547	332.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211848
PEPMASS=246.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C14H19N3O/c15-8-4-1-5-9-16-14(18)13-10-11-6-2-3-7-12(11)17-13/h2-3,6-7,10,17H,1,4-5,8-9,15H2,(H,16,18)
INCHIAUX=LOKFGGVCUUWRJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211848
SCANS=365
103.122673	1322.409668
112.075989	1243.966675
116.049835	13837.25
116.06192	160.773865
118.065292	6971.494141
118.078529	208.081772
129.102585	4697.75
130.065109	933.6474
134.061935	104.146355
144.006836	205.870163
144.017197	128.846878
144.044601	57218.695312
144.057831	189.051727
144.073364	47.117188
144.929001	19.436459
229.133713	5440.055176
246.160172	8297.341797
246.172729	106.625519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211849
PEPMASS=265.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O/c17-4-2-1-3-5-18-15(19)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-14H,1-11,17H2,(H,18,19)
INCHIAUX=NXRFJILCJYTLNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211849
SCANS=366
105.071198	55.677872
107.085564	3089.649902
107.092667	120.663368
134.880859	35.869808
135.008057	39.782772
135.072021	102.065491
135.078751	32.681622
135.085541	80.621277
135.098297	142.399231
135.104324	109.541328
135.117096	144373.03125
135.125031	109.878799
135.130768	3654.07666
135.143387	35.963184
135.334625	14.298946
135.342346	33.374302
135.353928	21.91
135.362137	16.700888
135.453873	206.231171
135.461823	198.992157
135.677048	16.681725
135.760849	21.173845
135.770432	21.692022
135.778137	34.327068
135.834702	34.629398
135.899414	28.127213
135.974258	27.966658
136.032669	17.92886
136.066467	25.594828
136.095917	54.641758
136.108398	53.737984
136.143234	35.811157
136.205063	33.654491
136.31662	11.518899
136.372803	15.983528
136.439682	31.408585
136.472687	32.692902
136.507812	10.847618
136.528015	10.821234
136.540573	12.066056
136.596878	10.146998
136.822311	12.317875
136.90683	19.740185
136.976425	23.946333
137.005264	15.186231
137.189682	13.687373
137.531296	32.378838
148.010666	13.844687
163.110931	182.225327
165.059921	82.768448
180.136932	181.958862
237.231934	50.265717
248.200851	5710.049316
248.215637	90.107346
264.966583	34.5891
265.038544	24.543074
265.101746	37.583813
265.110321	13.542913
265.170776	32.377136
265.183563	30.330923
265.204041	20.738876
265.209778	143.961395
265.227417	96320.234375
265.2388	48.032639
265.24707	1826.644287
265.259186	21.542805
265.398682	16.253677
265.591522	14.168852
265.700378	59.529007
265.710022	79.573479
265.901886	39.378578
265.947144	27.475115
266.07843	20.520008
266.086548	12.55188
266.137512	22.121273
266.243469	21.186602
266.262787	36.332779
266.283752	45.44706
266.415771	12.116302
266.506195	20.054604
266.522156	14.479172
266.545959	17.800791
266.633148	18.20344
266.742401	67.93409
266.755859	25.460695
266.792633	60.347088
267.22876	134.028534
267.490417	15.934641
267.587006	29.381844
267.619598	17.537853
267.701813	19.477467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211850
PEPMASS=343.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)C1CC1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C17H22N6O2/c24-16(13-7-8-13)18-9-2-1-3-10-19-17(25)14-5-4-6-15(11-14)23-12-20-21-22-23/h4-6,11-13H,1-3,7-10H2,(H,18,24)(H,19,25)
INCHIAUX=IYEJBIVIYPXCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211850
SCANS=367
117.044884	645.887085
145.039932	3401.831299
154.120224	155.240082
163.048615	72.545029
230.129913	498.519318
247.155182	1594.884277
248.137848	63.350121
315.175568	213.844788
315.185699	98.240074
343.298126	112.209969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211851
PEPMASS=191.962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dichloroisonicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cc(Cl)nc(Cl)c1
INCHI=InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
INCHIAUX=SQSYNRCXIZHKAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211851
SCANS=368
100.997444	48.660278
109.979729	228.904007
111.99765	368.941315
121.076111	86.092262
127.988914	2447.516846
141.550827	57.599045
155.984741	1501.076416
163.966736	65.861115
173.994141	425.992859
191.068359	118.821167
191.960861	4265.53418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211852
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-benzoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)c2cccc(O)c2)ccc1O
INCHI=InChI=1S/C22H26N2O5/c1-29-20-14-16(8-10-19(20)26)9-11-21(27)23-12-3-2-4-13-24-22(28)17-6-5-7-18(25)15-17/h5-11,14-15,25-26H,2-4,12-13H2,1H3,(H,23,27)(H,24,28)
INCHIAUX=OUWFGNVWKRTZLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211852
SCANS=369
107.067612	121.0
118.29435	11.0
121.027496	332.0
123.439598	11.0
145.028671	1167.0
173.498672	11.0
177.054642	2074.963135
177.061615	167.036758
177.832535	69.0
177.935181	40.0
178.322968	27.0
204.819016	11.0
210.951096	11.0
223.143845	435.835724
282.575226	11.0
291.944946	12.0
398.126648	116.0
399.187042	327.0
399.202271	71.0
503.718201	11.0
773.729858	11.0
836.482361	11.0
873.717896	11.0
1055.971191	11.0
1106.684448	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211853
PEPMASS=451.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=O-acetyl-mandelic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccccc1
INCHI=InChI=1S/C23H26N6O4/c1-17(30)33-21(18-9-4-2-5-10-18)23(32)25-14-7-3-6-13-24-22(31)19-11-8-12-20(15-19)29-16-26-27-28-29/h2,4-5,8-12,15-16,21H,3,6-7,13-14H2,1H3,(H,24,31)(H,25,32)
INCHIAUX=SDEMDEZYIRIWLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211853
SCANS=370
117.03447	179.642044
145.029297	1869.060425
145.038223	202.802032
149.057297	176.147064
177.054596	5667.205566
177.06723	126.643684
247.154282	530.413208
316.136597	78.085541
384.155396	213.939285
423.202606	356.091278
451.211456	184.298721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211854
PEPMASS=323.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_2,3-dimethylbutyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)C(C)C(C)C)nn1C
INCHI=InChI=1S/C17H30N4O2/c1-12(2)14(4)16(22)18-9-7-6-8-10-19-17(23)15-11-13(3)21(5)20-15/h11-12,14H,6-10H2,1-5H3,(H,18,22)(H,19,23)
INCHIAUX=JDNCSCMIMGVGKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211854
SCANS=371
102.055634	74.0
107.059494	158.0
108.592506	124.0
110.061661	210.0
112.114204	433.0
121.039543	850.0
121.048462	68.0
123.055763	416.0
123.069939	94.0
123.090851	119.0
124.052841	110.0
128.071243	690.0
128.076859	136.0
128.935013	93.0
129.034912	77.0
129.846146	37.0
130.086075	190.0
130.093246	110.0
133.036972	82.0
133.063995	95.0
135.057053	117.0
137.041016	93.0
139.050568	115.0
146.082382	92.0
154.88826	105.0
156.101349	927.0
161.072876	91.0
167.081863	96.0
181.034546	94.0
189.10405	86.0
207.100037	15.0
225.171417	310.0
240.09523	122.0
250.119568	78.0
278.131012	98.0
278.151001	612.919922
296.158234	153.0
314.531952	11.0
323.969147	22.0
324.191101	4753.015137
324.721527	12.0
325.183014	82.0
325.279327	60.0
326.21759	11.0
326.342438	49.0
704.608398	11.0
1139.145874	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211855
PEPMASS=535.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-iodo-5-methoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1
INCHI=InChI=1S/C21H23IN6O3/c1-31-17-8-9-19(22)18(13-17)21(30)24-11-4-2-3-10-23-20(29)15-6-5-7-16(12-15)28-14-25-26-27-28/h5-9,12-14H,2-4,10-11H2,1H3,(H,23,29)(H,24,30)
INCHIAUX=YVSCUUFYTXFLLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211855
SCANS=372
124.05175	248.249878
145.039856	1249.38562
163.046112	62.344841
174.065979	63.465023
218.117722	37.393795
230.127991	296.819458
232.945068	119.961441
245.140762	56.606586
248.13945	124.667519
260.94046	2825.648926
260.953888	96.326546
346.029877	273.795593
380.185364	103.307068
489.075348	25.438387
507.091003	374.457275
535.097168	395.807556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211856
PEPMASS=437.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoronicotinic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCCNC(=O)c2cccnc2F)C1
INCHI=InChI=1S/C22H33FN4O4/c1-22(2,3)31-21(30)27-14-8-9-16(15-27)19(28)25-11-5-4-6-12-26-20(29)17-10-7-13-24-18(17)23/h7,10,13,16H,4-6,8-9,11-12,14-15H2,1-3H3,(H,25,28)(H,26,29)
INCHIAUX=CVWODSIXZIILSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211856
SCANS=373
107.062737	90.0
141.670441	11.0
152.055359	100.0
156.080933	82.0
158.096802	133.0
186.089966	562.0
186.098877	88.0
206.127029	123.0
207.113602	150.0
207.120377	75.0
235.14502	235.857147
252.170486	69.0
254.342484	24.0
337.207275	71.0
379.050262	100.0
393.128357	59.0
393.181274	112.0
395.089539	70.0
419.821503	11.0
421.348236	72.0
437.255249	2473.15332
439.681122	35.0
631.611206	11.0
670.853271	11.0
701.926086	11.0
850.330078	11.0
1083.855835	11.0
1088.535156	11.0
1121.783081	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211857
PEPMASS=486.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)C1
INCHI=InChI=1S/C24H35N7O4/c1-24(2,3)35-23(34)30-14-8-10-19(16-30)22(33)26-13-6-4-5-12-25-21(32)18-9-7-11-20(15-18)31-17-27-28-29-31/h7,9,11,15,17,19H,4-6,8,10,12-14,16H2,1-3H3,(H,25,32)(H,26,33)
INCHIAUX=BVZUNDRCZVFTJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211857
SCANS=374
110.058975	102.0
112.0756	581.0
145.040665	587.0
146.236176	41.0
153.005814	106.0
162.063065	94.0
181.516663	11.0
213.103088	94.0
226.107452	98.0
230.129715	193.0
247.155655	636.0
341.193298	77.0
341.201996	87.0
349.129303	132.0
350.351776	38.0
358.223846	1468.0
361.504486	26.0
385.819641	38.0
386.230713	2323.028076
386.575836	57.0
387.222504	207.112152
392.026733	63.0
414.284821	111.0
486.233704	81.0
487.248962	51.0
1168.530396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211858
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211858
SCANS=375
105.070732	226.779144
107.086266	1345.46814
119.084145	46.084377
120.954575	83.430656
122.949745	27.65486
123.042976	67.618202
133.101608	1081.543213
135.11676	5024.594727
135.124847	96.809021
136.124283	386.231232
143.085342	63.919979
161.097366	926.367493
163.112549	38.237282
179.107895	340.846161
181.122177	10286.445312
181.135391	278.715607
181.273514	29.96909
181.798111	15.785995
203.400925	32.84129
742.663208	30.786711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211859
PEPMASS=397.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_5-chloropicolinic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(Cl)cn1
INCHI=InChI=1S/C21H21ClN4O2/c22-16-9-11-18(25-14-16)20(27)23-12-4-1-5-13-24-21(28)19-10-8-15-6-2-3-7-17(15)26-19/h2-3,6-11,14H,1,4-5,12-13H2,(H,23,27)(H,24,28)
INCHIAUX=XUPVIKURHHJPRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211859
SCANS=376
101.445694	109.0
104.058189	108.0
111.995255	825.0
113.993591	89.0
114.001976	110.0
114.010361	86.0
128.03598	42.0
128.049942	8241.0
128.061478	403.0
128.7603	23.0
130.003693	62.0
139.006592	273.0
139.881516	85.0
139.978119	167.0
139.989578	3302.777832
139.99614	219.222107
140.448639	61.0
141.986984	676.0
142.944473	11.0
143.468857	26.0
146.059891	1890.0
146.069092	107.0
146.915009	12.0
147.073059	132.0
147.290283	36.0
147.63739	24.0
155.060379	418.0
155.816147	11.0
156.045654	1000.0
157.015884	1504.731323
158.000732	647.799988
159.00943	234.0
159.016418	107.0
168.977264	53.0
169.015518	3593.458008
169.032394	113.0
170.198318	21.0
170.374573	37.0
170.438126	11.0
171.014191	333.0
171.02095	103.0
173.071075	301.0
174.057968	399.297882
185.072906	502.704926
200.406036	52.0
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206.106735	116.0
207.070663	88.0
223.121353	231.0
224.094559	294.0
225.078384	2780.0
226.095642	121.0
226.452377	28.0
227.072586	207.0
229.406815	49.0
229.939987	75.0
241.134415	1044.0
242.126709	61.0
242.134048	101.0
244.711868	69.0
279.119354	56.0
365.0578	121.0
379.130554	984.973328
381.617035	35.0
390.690704	118.0
396.123566	63.0
396.573822	27.0
397.142883	22795.705078
397.161926	146.276047
398.195618	26.0
398.568665	22.0
399.180328	77.0
399.227386	87.0
399.23996	11.0
399.280731	33.0
399.594635	25.0
399.773621	12.0
399.905518	18.0
400.068848	21.0
400.081421	11.0
400.279358	22.0
400.989838	22.0
402.097656	42.0
403.172333	24.0
678.027893	94.0
687.437866	74.0
738.116211	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211860
PEPMASS=209.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyrazine-2-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)c1cnccn1
INCHI=InChI=1S/C10H16N4O/c11-4-2-1-3-5-14-10(15)9-8-12-6-7-13-9/h6-8H,1-5,11H2,(H,14,15)
INCHIAUX=MWWXANDXGCPDBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211860
SCANS=377
106.040428	5364.89502
107.024048	20197.800781
109.041245	1849.439087
112.080009	2086.598877
118.024368	119.779716
118.994576	165.628799
124.050507	25900.21875
125.034576	362.7742
136.033493	98.491989
136.051056	18766.652344
163.087143	756.713928
164.120056	105.166946
174.102463	1007.300171
191.129639	1238.768188
192.113358	22750.068359
192.907288	30.516861
209.139557	9426.138672
209.155869	212.445496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211861
PEPMASS=237.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCCCN)cc1
INCHI=InChI=1S/C13H20N2O2/c1-17-12-7-5-11(6-8-12)13(16)15-10-4-2-3-9-14/h5-8H,2-4,9-10,14H2,1H3,(H,15,16)
INCHIAUX=KIQIRDRCLNBXDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211861
SCANS=378
103.054337	63.485264
103.122154	3423.664062
105.070053	329.901245
106.065216	4028.865479
106.071404	81.113884
106.079323	33.192661
107.026154	36.590164
107.049469	37076.476562
107.058037	520.602295
107.063103	208.896667
108.348236	22.710678
108.448532	12.049893
108.571785	13.841187
108.744774	16.434893
109.08947	18.486902
112.076538	40.45813
113.109398	365.746887
114.092117	247.806564
114.098259	3423.663086
117.070633	250.590866
118.065575	1083.750366
119.050163	105.286179
120.079666	82.500427
121.064018	350.324371
124.057968	21.064171
129.07019	234.672501
131.087433	20.641657
132.080246	21.734085
134.059372	24.143904
135.044205	40.594082
136.051971	15.648946
136.075912	3296.857666
145.101395	267.691254
146.059601	29.027433
152.069717	380.707672
156.08078	39.94672
157.100357	21.973818
164.071274	377.100555
173.095505	13.516017
174.128113	16032.34082
174.144379	17.213617
174.153961	24.59564
191.123779	50.26408
191.154999	9111.822266
191.169815	109.080315
191.178787	20.012186
201.138199	96.422752
202.122681	1889.39856
219.139252	228.24791
219.14949	3271.546631
220.132996	5920.38623
220.144073	28.638018
220.631653	211.019623
221.647293	15.895908
237.149048	40.76289
237.159592	12025.068359
237.173035	2197.039795
237.184311	41.367565
237.192642	238.764297
238.155823	53.857849
693.678284	211.123459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211862
PEPMASS=223.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C12H18N2O2/c13-8-2-1-3-9-14-12(16)10-4-6-11(15)7-5-10/h4-7,15H,1-3,8-9,13H2,(H,14,16)
INCHIAUX=YAUDROZIHBGOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211862
SCANS=379
107.049095	1219.484741
111.044319	7968.084473
111.058678	145.408783
121.028229	146346.484375
121.039902	10101.083984
121.932739	128.441772
122.135033	57.388546
122.149956	54.611454
122.281578	46.914104
123.055061	14140.207031
123.06382	592.873169
123.580276	33.417179
138.054901	564.370178
141.066162	57.732124
150.054642	2264.273193
152.084763	169.433517
206.117584	13026.526367
206.132446	73.539871
208.144653	1625.648315
223.144318	9128.791992
223.159027	357.891541
225.17067	1069.364014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211863
PEPMASS=225.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCN)nn1C
INCHI=InChI=1S/C11H20N4O/c1-9-8-10(14-15(9)2)11(16)13-7-5-3-4-6-12/h8H,3-7,12H2,1-2H3,(H,13,16)
INCHIAUX=NPUMGTIGEWXXBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211863
SCANS=380
102.310364	74.488327
109.076439	147.997528
112.046738	117.163033
121.028107	106.827545
122.031479	251.405533
122.07151	9246.941406
122.083084	200.82991
122.670532	71.280579
122.707664	36.173046
122.754669	54.694672
122.801865	49.819023
122.812668	35.76088
122.842911	74.693359
122.87812	143.283661
122.899963	39.026302
122.909584	55.169064
122.925072	36.83033
122.938591	106.968811
122.948853	60.760651
122.960533	71.133797
122.965912	76.364082
122.980545	39.487614
122.985275	32.064137
122.995659	139.963745
123.005074	92.841362
123.01165	115.278229
123.017723	76.047432
123.027458	228.267578
123.032471	70.199265
123.037483	107.107735
123.045181	642.752075
123.055626	428123.03125
123.076347	95.950066
123.121552	36.412071
123.147896	31.46196
123.173302	36.354057
123.225273	32.099907
123.236916	51.180122
123.262444	47.868698
123.275894	44.927002
123.36908	34.871723
123.376953	492.73288
123.383881	404.213318
123.483459	96.189087
123.520317	32.266964
123.539024	34.079433
123.572792	50.645374
123.606995	79.326096
123.624077	42.939461
123.632309	54.281235
123.65641	38.145283
123.66214	83.795448
123.672363	33.229485
123.68116	44.268829
123.693726	33.346294
123.699387	67.262024
123.750313	70.74279
123.763474	106.481644
123.773788	69.597809
123.79538	36.773159
123.811417	45.347412
123.86232	46.621826
123.871872	52.568218
123.893295	51.598965
123.907898	57.054718
123.938019	93.738289
123.944862	44.009171
123.950783	77.000305
123.957481	51.82346
123.96833	38.182293
123.983986	161.441437
123.994125	68.838745
124.003944	79.283913
124.043076	152.003174
124.068108	311.70697
124.086433	189.626572
124.170258	34.543369
124.192619	42.382786
124.213745	49.573204
124.259453	78.036484
124.270592	52.559258
124.284431	52.9571
124.406067	55.293602
124.56781	41.126743
124.791077	36.722515
125.067986	91.90065
125.182701	71.212257
140.082184	4024.351074
141.065689	9053.564453
141.080536	71.49498
142.063339	82.318832
142.075409	145.486252
152.081772	7558.356445
152.094376	229.734451
153.076828	151.543503
180.121399	77.767525
190.134689	320.597626
191.135834	60.198105
206.128006	38.594257
207.160629	8058.580078
207.173035	76.46698
208.144669	36691.625
208.160217	955.487427
224.994431	44.339706
225.171097	20203.853516
225.189301	277.43985
226.386871	35.095009
226.92627	38.07814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211864
PEPMASS=255.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCCCN
INCHI=InChI=1S/C13H19FN2O2/c1-18-11-7-5-6-10(14)12(11)13(17)16-9-4-2-3-8-15/h5-7H,2-4,8-9,15H2,1H3,(H,16,17)
INCHIAUX=PRLWSBCIOJIYMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211864
SCANS=381
103.018333	96.008842
105.034248	1102.220947
105.044807	187.471115
109.044701	80.299438
110.01638	12488.788086
110.02655	268.075897
112.074623	110.591599
113.039703	1054.744141
117.310234	27.484945
123.024261	3691.814453
123.035172	2051.268066
123.042503	58.391106
125.039818	6263.219727
125.057526	48.724194
126.010925	241.791672
129.10318	330.253845
133.029663	132.248306
137.999619	80.691093
138.011322	29460.550781
138.023056	762.808594
138.092056	269.241089
139.703568	28.760611
140.105942	601.765076
151.018112	105.593208
152.02243	41.587242
152.052032	48.596199
152.8815	50.398987
152.922287	45.326015
152.929306	422.186066
152.940186	80.17115
152.94783	37.228752
152.956223	90.552208
152.966354	110.689751
152.973679	89.011009
152.979706	35.738205
152.990036	138.175812
153.001526	79.700462
153.010559	293.304596
153.02327	989.914185
153.034866	373113.96875
153.050171	6747.463867
153.064484	378.698273
153.10968	38.865276
153.122208	44.812267
153.137253	147.68663
153.147415	35.92305
153.187454	56.672741
153.208755	105.389977
153.227478	62.984264
153.298279	24.817276
153.39444	191.429733
153.401016	242.649536
153.634644	35.026791
153.646057	51.527782
153.662476	109.638321
153.669769	26.689692
153.685577	80.398819
153.700684	29.184074
153.734039	31.770037
153.741974	46.082924
153.786362	141.205185
153.799438	37.068779
153.805923	28.300125
153.812485	60.71027
153.842514	51.662891
153.894943	25.043694
153.902847	26.294708
153.910889	43.302246
153.924164	29.940372
153.932358	30.466129
153.984543	87.73175
154.00531	908.989136
154.056595	206.819672
154.100922	50.199745
154.158737	149.999191
154.18309	165.248993
154.218048	25.475422
154.227585	54.896191
154.233978	28.890711
154.246887	48.241802
154.25473	60.083885
154.285034	39.928608
154.295334	47.301632
154.305496	30.343246
154.316818	35.731522
154.455872	36.868374
154.473602	33.895386
154.488846	24.552334
154.517075	28.614777
154.605408	41.606743
154.628403	43.580032
154.825729	150.251175
155.11731	75.163963
155.403564	35.462688
156.020874	1656.590576
157.024826	220.557465
170.061584	2026.512329
182.061569	299.242584
185.164154	140.725754
196.078491	47.173332
238.123627	15173.532227
238.138657	96.018486
238.155853	60.3578
239.092545	84.621132
255.131927	208.119934
255.150116	27306.005859
255.173981	250.253098
255.185318	24.778234
256.141663	367.626434
256.200256	59.300987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211865
PEPMASS=211.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NCCCCCN
INCHI=InChI=1S/C12H22N2O/c1-2-3-4-6-9-12(15)14-11-8-5-7-10-13/h1H,3-11,13H2,(H,14,15)
INCHIAUX=FZPVRYSRKKDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211865
SCANS=382
103.122704	5300.054199
109.028732	1333.287964
109.064583	3801.437744
110.09758	690.959717
112.074593	526.706177
126.09256	1048.898804
138.092804	530.105896
194.154541	7642.103027
211.180984	9747.341797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211866
PEPMASS=201.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)NCCCCCN
INCHI=InChI=1S/C11H24N2O/c1-9(2)10(3)11(14)13-8-6-4-5-7-12/h9-10H,4-8,12H2,1-3H3,(H,13,14)
INCHIAUX=YYWILKMVAYHQIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211866
SCANS=383
100.086411	164.264923
103.123047	5971.553223
116.106865	500.915955
128.107071	67.976196
184.169022	5537.945801
184.184113	231.285812
201.196457	6175.347656
201.210831	125.820038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211867
PEPMASS=239.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-fluoro-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)NCCCCCN
INCHI=InChI=1S/C13H19FN2O/c1-10-9-11(14)5-6-12(10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17)
INCHIAUX=KFMYHPQXZKVIFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211867
SCANS=384
103.121902	586.883667
112.075493	1678.787476
113.107468	480.098328
129.103607	293.969574
144.102112	4743.109863
155.08223	618.253357
157.137253	111.267509
161.12915	6052.305176
161.147095	110.153275
175.146606	87.989258
187.108261	303.251709
213.087738	126.340523
236.179016	151.748459
315.203613	2965.38501
361.244934	18731.775391
363.231659	21.968449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211868
PEPMASS=361.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_4-acetyl-butyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCCNC(=O)CCc1ccc(C)cc1
INCHI=InChI=1S/C21H32N2O3/c1-17-9-11-19(12-10-17)13-14-21(26)23-16-5-3-4-15-22-20(25)8-6-7-18(2)24/h9-12H,3-8,13-16H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=PANUVADSIGNLMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211868
SCANS=385
105.033951	749.347412
105.04422	245.477493
107.012459	788.817261
107.049164	10559.431641
107.070122	25.652096
109.065208	6442.002441
109.071823	171.6828
122.036636	11709.500977
122.047325	171.463699
125.059578	1441.409912
135.007782	132.293182
135.043777	264.605164
135.055206	3049.858154
137.059433	715.338684
150.030975	8235.827148
150.039322	338.596161
150.047256	144.554749
154.159866	54.391293
164.95224	22.025126
164.988556	26.017241
164.999985	136.075775
165.008163	51.105881
165.044937	167.10701
165.054871	127186.585938
165.070343	1353.878906
165.427368	61.809696
165.43544	61.609081
165.72171	49.921299
165.742645	31.576056
165.789902	14.015244
165.811554	52.375027
165.910828	28.516575
165.996124	52.288799
166.041763	80.819077
166.085464	66.789574
166.120972	23.140469
166.174316	34.41872
166.198532	25.474043
166.232147	26.741234
166.303848	63.950249
166.374817	13.344411
166.592972	24.184956
166.64711	14.487666
166.802582	22.326921
166.895157	62.333576
167.008621	43.8587
168.04126	294.660339
182.083237	45.87896
196.180054	140.352905
250.143204	6642.510254
267.170532	17438.707031
267.180756	274.826172
267.189514	253.208847
268.192657	143.197433
268.201782	1577.765137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211869
PEPMASS=235.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCCCN)cc1
INCHI=InChI=1S/C14H22N2O/c1-2-12-6-8-13(9-7-12)14(17)16-11-5-3-4-10-15/h6-9H,2-5,10-11,15H2,1H3,(H,16,17)
INCHIAUX=WFJIDGFPHZIUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211869
SCANS=386
100.460991	130.0
107.056244	90.0
108.044922	126.0
110.062271	111.0
111.063042	90.0
112.07666	144.0
119.062019	136.0
120.045212	410.0
120.065514	92.0
121.040565	165.0
121.076324	2055.845947
121.285316	25.0
122.061028	205.0
131.058792	235.0
131.074966	95.0
137.720306	11.0
139.784927	152.0
148.87851	78.0
148.993515	94.0
149.043365	12.0
149.070862	31606.822266
149.079666	559.187988
149.093216	83.0
149.179535	32.0
149.20639	55.0
149.78833	60.599998
149.86322	27.0
149.961304	20.0
150.001373	67.0
150.232605	12.0
150.345947	33.0
150.403992	12.0
150.506088	41.0
150.808746	32.0
153.032883	436.0
158.116547	147.0
165.023605	11.0
167.081863	110.0
277.166168	1393.0
279.132477	101.0
280.193573	11.0
296.97937	11.0
305.132721	129.0
314.008514	11.0
323.207947	9392.947266
323.226074	286.0
323.833466	30.0
323.986084	81.0
324.13028	11.0
324.201599	242.914444
324.560242	43.0
324.718689	76.0
444.277344	11.0
483.536133	11.0
495.545502	11.0
630.90094	11.0
670.511597	11.0
825.977112	11.0
875.297058	11.0
1012.675232	11.0
1140.185059	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211870
PEPMASS=255.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCCCCN
INCHI=InChI=1S/C13H19ClN2O/c1-10-9-11(14)5-6-12(10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,17)
INCHIAUX=VTEGKCCKELLUMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211870
SCANS=387
123.024643	121.044586
123.055069	168.548752
204.378708	15.089396
225.12085	1214.147827
475.789825	15.089396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211871
PEPMASS=235.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCCN)cc1
INCHI=InChI=1S/C14H22N2O/c1-12-5-7-13(8-6-12)11-14(17)16-10-4-2-3-9-15/h5-8H,2-4,9-11,15H2,1H3,(H,16,17)
INCHIAUX=KONCSEFEWPLPMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211871
SCANS=388
101.04026	141.575424
128.017914	65.998222
128.049637	26953.570312
128.06427	469.019531
128.665131	37.418365
129.700928	50.917038
130.06398	242.181015
146.059998	3752.408936
155.011459	175.489792
155.060898	2545.996582
156.044159	2046.562744
167.073746	154.487137
173.071747	1400.174316
174.057617	251.072525
185.070831	2274.269531
223.122726	1770.169556
240.151001	2412.145264
241.133423	13300.191406
242.122833	96.08474
258.160614	11882.125977
258.178192	121.164154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211872
PEPMASS=275.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCNC(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C13H17F3N2O/c14-13(15,16)11-6-4-10(5-7-11)12(19)18-9-3-1-2-8-17/h4-7H,1-3,8-9,17H2,(H,18,19)
INCHIAUX=SKEBNLDPPYSJHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211872
SCANS=389
112.074997	129.156311
113.05983	1020.599426
126.010979	121.14978
137.03978	114.34697
154.005417	3832.651855
156.002319	619.216858
171.034271	100.768356
239.096481	719.0755
256.120117	4485.802246
258.119385	536.112549
287.19574	26.458155
334.111145	83.651352
350.163361	2930.559814
351.171875	390.655151
352.159332	577.381226
367.231659	294.483215
367.271301	189.14682
368.173462	2377.005615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211873
PEPMASS=303.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pyridazinecarboxylic-acid_2-furoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccco1)c1ccnnc1
INCHI=InChI=1S/C15H18N4O3/c20-14(12-6-9-18-19-11-12)16-7-2-1-3-8-17-15(21)13-5-4-10-22-13/h4-6,9-11H,1-3,7-8H2,(H,16,20)(H,17,21)
INCHIAUX=BLFGIIIXABIMIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211873
SCANS=390
102.055634	206.0
102.128632	75.0
103.123047	100.0
112.076324	1068.713135
113.377335	30.0
119.086571	91.0
129.102524	2451.613281
130.087952	250.0
130.166702	21.0
130.850311	28.0
144.114838	130.0
151.123306	48.0
151.617981	97.0
155.081833	395.0
159.125366	93.0
170.120468	23.0
175.145035	327.0
201.120377	75.0
201.16098	245.0
219.16452	222.0
219.172791	254.0
227.064926	28.0
227.135941	89.0
245.149399	165.0
257.125336	83.0
273.184387	227.0
281.138184	107.0
330.972107	65.0
336.227417	70.0
337.189972	97.0
373.247192	337.0
374.121918	79.0
417.273438	102.0
419.133118	54.0
419.28653	8748.375977
419.313904	181.197678
419.335693	37.0
420.259277	79.0
420.342987	82.0
420.404175	44.0
421.30954	82.0
422.244965	13.0
426.262817	40.0
984.584106	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211874
PEPMASS=411.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_3,5-dihydroxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1cc(O)cc(O)c1
INCHI=InChI=1S/C20H22N6O4/c27-17-10-15(11-18(28)12-17)20(30)22-8-3-1-2-7-21-19(29)14-5-4-6-16(9-14)26-13-23-24-25-26/h4-6,9-13,27-28H,1-3,7-8H2,(H,21,29)(H,22,30)
INCHIAUX=CCICZTITLACUTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211874
SCANS=391
103.124641	126.0
103.720413	11.0
105.068367	106.0
120.012169	114.0
122.061607	350.0
126.009216	270.0
127.20562	47.0
131.236862	13.0
134.05867	13.0
150.054428	1064.840332
151.036423	102.0
151.550293	23.0
153.010315	176.0
154.007614	608.0
156.004425	71.0
165.051849	86.0
170.335617	13.0
222.539017	13.0
223.430222	11.0
239.094635	312.0
241.094055	75.0
256.118958	89.0
268.457123	56.0
278.149353	77.0
279.100983	126.0
279.135101	97.0
279.161346	171.0
279.179718	76.0
324.147247	32.0
324.192749	519.98877
325.129211	117.0
325.141815	288.487152
325.152985	2341.601807
326.180725	91.0
326.384979	12.0
381.380829	11.0
390.501373	11.0
405.262726	11.0
412.222961	13.0
418.162628	11.0
424.843719	11.0
428.373169	13.0
572.708191	11.0
605.318298	13.0
612.169373	11.0
629.308167	13.0
629.875671	13.0
648.314148	13.0
672.383728	13.0
773.030884	11.0
783.072021	13.0
934.82373	11.0
1014.335266	13.0
1097.445435	13.0
1124.056763	13.0
1135.141846	11.0
1190.321167	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211875
PEPMASS=324.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid_cyclopropanecarboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCNC(=O)C2CC2)c(Cl)n1
INCHI=InChI=1S/C16H22ClN3O2/c1-11-5-8-13(14(17)20-11)16(22)19-10-4-2-3-9-18-15(21)12-6-7-12/h5,8,12H,2-4,6-7,9-10H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=FRMYWILPKOOUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211875
SCANS=392
111.709503	12.0
126.010521	295.0
130.138031	11.0
132.875641	11.0
138.236862	11.0
138.673004	11.0
153.965088	29.0
154.006256	1950.0
154.160034	117.0
156.000488	89.0
162.259064	11.0
163.076355	108.0
166.123871	202.0
171.03154	181.0
204.19014	125.0
233.763901	11.0
239.090881	532.213623
254.831146	11.0
256.121368	228.0
256.131531	107.0
257.427643	39.0
265.439392	11.0
294.063446	66.0
304.069183	11.0
330.438019	12.0
336.144318	258.0
349.021332	11.0
392.726746	11.0
394.421753	11.0
416.391632	11.0
495.126038	11.0
559.583984	11.0
585.406738	11.0
593.628296	11.0
595.374573	11.0
643.237366	11.0
665.624023	11.0
761.389465	12.0
784.971863	11.0
792.098938	11.0
852.016296	11.0
963.56543	11.0
1022.073181	11.0
1078.897705	11.0
1156.855591	11.0
1171.603394	11.0
1193.769897	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211876
PEPMASS=346.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid_cyclopropanecarboxylic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCNC(=O)C2CC2)c(Cl)n1
INCHI=InChI=1S/C16H22ClN3O2/c1-11-5-8-13(14(17)20-11)16(22)19-10-4-2-3-9-18-15(21)12-6-7-12/h5,8,12H,2-4,6-7,9-10H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=FRMYWILPKOOUGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211876
SCANS=393
128.069412	97.670822
150.125473	56.845558
156.101669	428.229156
175.146255	93.188522
177.053589	154.01236
193.135269	45.747311
239.175552	611.490112
351.193787	32.009212
396.248596	32.01852
507.353851	62.79427
525.327515	116.367004
525.364563	2867.903809
527.363403	42.370171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211878
PEPMASS=345.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_p-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)c2ccc(O)cc2)nn1C
INCHI=InChI=1S/C18H24N4O3/c1-13-12-16(21-22(13)2)18(25)20-11-5-3-4-10-19-17(24)14-6-8-15(23)9-7-14/h6-9,12,23H,3-5,10-11H2,1-2H3,(H,19,24)(H,20,25)
INCHIAUX=OUGINPAPHMJOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211878
SCANS=395
112.075729	2253.142822
123.053261	345.685791
129.102448	6682.580566
170.138016	45.614487
197.128418	399.822357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211879
PEPMASS=343.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-benzoic-acid_3-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1cccc(O)c1)c1cccc(O)c1
INCHI=InChI=1S/C19H22N2O4/c22-16-8-4-6-14(12-16)18(24)20-10-2-1-3-11-21-19(25)15-7-5-9-17(23)13-15/h4-9,12-13,22-23H,1-3,10-11H2,(H,20,24)(H,21,25)
INCHIAUX=IYBQRCJJRSOAMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211879
SCANS=396
105.222977	72.0
111.044838	75.0
112.038879	620.0
112.07666	117.0
120.939629	39.0
121.010452	55.0
121.028984	10455.0
121.039635	484.0
121.057106	11.0
121.686928	11.0
121.806503	22.0
122.023277	85.0
122.32534	12.0
123.055862	1403.0
131.251251	35.0
150.05748	121.0
151.022919	89.0
158.114578	106.0
158.227158	12.0
159.279938	12.0
179.716202	25.0
180.10231	1958.0
180.878204	12.0
185.516556	35.0
194.750214	12.0
206.119186	995.07428
208.150101	129.0
233.185547	101.0
240.594376	12.0
249.123886	1749.098999
251.119095	122.0
253.155853	344.0
256.488556	12.0
279.972778	11.0
286.857819	12.0
299.140442	157.0
300.181763	138.0
301.718445	12.0
308.169067	35.0
315.85083	57.0
316.155151	136.0
317.148834	2682.09082
317.203247	11.0
317.256409	94.0
318.169037	71.0
318.337158	35.0
319.467468	60.0
337.868073	35.0
344.727234	12.0
401.660004	12.0
404.858093	35.0
519.93457	35.0
553.182373	35.0
621.484192	35.0
686.614502	12.0
688.162781	12.0
776.615906	35.0
805.468811	35.0
819.040405	11.0
819.112366	12.0
933.191711	35.0
956.033203	35.0
1002.76355	12.0
1031.514526	12.0
1087.685547	13.0
1119.700928	35.0
1149.026855	35.0
1153.930054	35.0
1174.05603	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211880
PEPMASS=336.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2-chloro-6-methyl-nicotinic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCCCCNC(=O)c1ccc(C)nc1Cl
INCHI=InChI=1S/C17H22ClN3O2/c1-3-4-8-15(22)19-11-6-5-7-12-20-17(23)14-10-9-13(2)21-16(14)18/h1,9-10H,4-8,11-12H2,2H3,(H,19,22)(H,20,23)
INCHIAUX=UEFFPDXOYKGKFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211880
SCANS=397
121.029335	2191.311768
121.040436	129.15683
123.055138	4147.893555
123.06736	98.159286
138.058868	112.879257
150.056366	103.290489
206.118027	1299.448364
208.145142	1345.646851
345.177185	694.682495
345.192688	3466.258301
345.21225	162.336609
347.232819	101.089996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211881
PEPMASS=345.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_3-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)c2cccc(O)c2)nn1C
INCHI=InChI=1S/C18H24N4O3/c1-13-11-16(21-22(13)2)18(25)20-10-5-3-4-9-19-17(24)14-7-6-8-15(23)12-14/h6-8,11-12,23H,3-5,9-10H2,1-2H3,(H,19,24)(H,20,25)
INCHIAUX=FJEGQTXKOOCBHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211881
SCANS=398
105.131165	124.0
107.049744	79.0
111.043449	499.0
112.07666	200.0
116.614349	100.0
117.508171	51.0
119.095146	11.0
121.019699	251.0
121.028221	19197.0
121.040627	767.0
121.050194	65.0
121.091667	15.0
121.498154	31.0
121.808235	20.0
121.943481	39.0
122.059715	33.0
122.148224	42.0
122.679962	39.0
123.05426	99.0
123.35585	14.0
124.273346	23.0
129.102707	101.0
132.488495	74.0
136.493668	63.0
167.966141	21.0
168.138123	2002.0
185.165665	1892.009155
187.621048	22.0
188.107559	113.0
205.136078	55.0
206.117798	3936.128174
206.822128	26.0
207.830734	47.0
208.118378	80.0
209.261887	23.0
211.142746	34.0
216.029419	80.0
216.068665	97.0
223.144806	7428.178711
223.169708	113.0
224.998825	26.0
225.170166	134.0
225.604691	15.0
225.722656	61.0
227.107529	49.0
248.089386	117.0
287.175568	186.0
288.253387	42.0
304.132172	73.0
304.146606	307.0
304.248047	190.0
304.397919	28.0
304.562347	11.0
304.789886	53.0
305.18573	4568.663086
305.200012	297.99527
305.365967	47.0
306.20639	90.0
309.137604	23.0
393.237335	11.0
1084.75061	100.0
1146.74939	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211882
PEPMASS=303.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-pyridazinecarboxylic-acid_furan-2-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccco1)c1cccnn1
INCHI=InChI=1S/C15H18N4O3/c20-14(12-6-4-10-18-19-12)16-8-2-1-3-9-17-15(21)13-7-5-11-22-13/h4-7,10-11H,1-3,8-9H2,(H,16,20)(H,17,21)
INCHIAUX=CCWDWPPKNRYCJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211882
SCANS=399
108.043289	160.0
111.043182	96.0
112.074997	110.0
121.028313	7252.0
121.037636	203.0
121.046738	56.0
121.287041	44.0
122.097893	38.0
122.878357	35.0
123.056	77.0
126.012741	90.0
130.086075	109.0
131.869141	106.0
146.25708	12.0
153.009598	383.0
154.006241	1778.006714
154.025513	40.0
156.002136	159.0
175.145142	93.0
184.075409	74.0
206.118179	836.0
239.094055	398.0
312.171539	198.0
312.179871	67.0
314.651733	35.0
330.181122	112.0
331.217896	76.0
358.139069	297.0
376.141937	2829.13208
377.562561	23.0
378.561188	11.0
380.133514	54.0
392.104492	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211883
PEPMASS=377.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C18H22N6O2/c1-2-3-10-17(25)19-11-5-4-6-12-20-18(26)15-8-7-9-16(13-15)24-14-21-22-23-24/h1,7-9,13-14H,3-6,10-12H2,(H,19,25)(H,20,26)
INCHIAUX=MFHCVROLJPLTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211883
SCANS=400
127.054741	177.251038
151.054077	1171.302246
151.060196	28.107462
152.05043	44.147289
152.062042	8570.720703
152.076645	119.565918
152.084412	41.658516
152.674393	24.944208
152.971527	14.881351
153.016205	24.480639
153.039444	84.288193
153.045639	35.960026
153.056732	91.958992
153.069885	43738.320312
153.084335	770.836914
153.099075	14.618387
153.427872	14.691133
153.729919	36.705486
153.750092	20.484728
153.79689	17.839237
153.966064	17.162872
153.972061	26.058769
154.43248	40.367332
155.087601	62.911148
169.068039	41.215389
171.081055	1354.346558
171.088425	66.417763
179.05838	70.603218
179.820755	61.229332
180.971878	18.310827
181.007843	112.745857
181.015518	18.663366
181.033203	88.619125
181.049713	149.811523
181.06517	145399.71875
181.080292	3818.418213
181.091888	52.308445
181.113464	29.820795
181.179718	64.01268
181.209976	20.141901
181.238907	39.997353
181.270065	29.220827
181.282776	25.336897
181.370041	31.340839
181.433548	19.444202
181.455994	135.569
181.465515	115.368774
181.538986	64.677292
181.56958	24.194185
181.788162	21.805159
181.813019	37.250019
181.856812	15.492884
181.876923	50.79583
181.891647	20.752962
181.898972	17.511368
181.911453	37.167568
181.924515	15.775526
181.944519	28.174023
181.954819	34.387486
181.964096	25.095989
181.981155	19.293934
182.014267	17.720612
182.026535	39.691734
182.05542	49.178711
182.095291	56.075386
182.117538	17.512232
182.147003	20.02652
182.180618	27.354248
182.207596	20.039318
182.234787	35.136627
182.274384	27.177111
182.329163	15.671645
182.337692	13.787866
182.348877	26.723469
182.43103	15.459567
182.504074	40.534
182.515411	14.397599
182.541733	29.432745
182.558167	15.893092
182.591064	26.059769
182.739655	18.577024
182.751785	24.272953
182.865555	19.076948
182.948486	27.328373
182.976608	23.107439
183.020004	13.250536
183.02771	13.020441
183.060516	12.798824
183.067917	31.11705
183.763	16.366375
198.091507	305.802032
210.094376	37.438145
266.15387	12352.798828
266.174805	72.165794
283.164307	49.192596
283.180328	31736.509766
283.197357	170.116577
283.330017	14.449622
283.470764	61.315296
284.049591	45.679829
284.194672	90.968147
284.214539	23.727192
284.342377	13.229194
284.657288	41.686554
284.794647	14.789782
285.168488	13.226064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211884
PEPMASS=380.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_mandelic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)C(O)c1ccccc1)c1cccnc1O
INCHI=InChI=1S/C19H23N3O4/c23-16(14-8-3-1-4-9-14)19(26)22-12-6-2-5-11-20-17(24)15-10-7-13-21-18(15)25/h1,3-4,7-10,13,16,23H,2,5-6,11-12H2,(H,20,24)(H,21,25)(H,22,26)
INCHIAUX=BDXIEINZMLGSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211884
SCANS=401
117.03347	355.876312
117.038742	135.006088
145.028351	2993.549805
177.054321	5076.17627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211885
PEPMASS=309.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_4-methoxy-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCCCNC(=O)CO)c(C)c1
INCHI=InChI=1S/C16H24N2O4/c1-12-10-13(22-2)6-7-14(12)16(21)18-9-5-3-4-8-17-15(20)11-19/h6-7,10,19H,3-5,8-9,11H2,1-2H3,(H,17,20)(H,18,21)
INCHIAUX=QOHBECUINORPNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211885
SCANS=402
100.076462	79.587463
112.075432	179.836136
117.044899	3305.547119
119.060791	314.786163
120.045509	223.26506
122.022621	73.948837
131.061279	77.476601
133.065201	618.981323
135.048691	67.916267
135.056244	445.920898
142.908798	17.372944
145.039719	19903.246094
145.04985	960.72644
145.067596	24.542652
145.840195	21.497778
146.024368	116.024948
146.036148	120.727745
162.064667	169.282471
162.06958	110.500397
163.050552	534.46582
163.057541	39.214359
165.090729	36.60318
168.139084	880.873108
174.06604	264.292999
183.104431	59.277256
228.115463	52.380508
229.14476	191.101334
230.129227	3248.343994
231.140381	66.610367
231.157425	18.756283
232.11293	24.443346
247.155029	13427.527344
247.169708	140.922516
248.138535	187.581833
293.186066	91.763512
329.197845	1489.689819
329.209564	169.473297
356.175446	81.53669
356.200958	88.130577
357.204529	199.798553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211886
PEPMASS=379.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_cyclobutanecarboxylic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)C1CCC1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C18H24N6O2/c25-17(14-6-4-7-14)19-10-2-1-3-11-20-18(26)15-8-5-9-16(12-15)24-13-21-22-23-24/h5,8-9,12-14H,1-4,6-7,10-11H2,(H,19,25)(H,20,26)
INCHIAUX=BSHIXPBHHIKKGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211886
SCANS=403
116.053635	111.0
120.044861	64.0
121.027878	387.0
121.050194	99.0
123.021156	74.0
141.052353	125.0
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160.041504	616.0
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237.495911	11.0
238.12384	313.0
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244.026871	11.0
244.112747	95.0
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288.208069	82.0
290.157776	86.0
306.033264	61.0
330.358063	11.0
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345.13559	64.0
357.158325	135.539108
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359.056976	52.0
372.192993	838.83429
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373.047272	81.0
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373.172821	41156.0
373.194214	1376.681152
373.742279	34.0
373.824249	13.0
373.970032	28.0
374.064178	47.0
374.124939	52.0
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374.264709	46.0
374.279877	42.0
374.368011	30.0
374.434875	31.0
374.543884	68.0
374.747955	24.0
374.91217	52.0
374.924347	53.0
375.052063	11.0
375.073883	114.0
375.106812	11.0
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375.219391	31.0
375.256165	164.0
375.280243	56.0
375.429321	54.0
375.529755	27.0
375.548035	50.0
375.867676	16.0
375.888977	40.0
375.989471	65.0
376.0047	13.0
376.026031	49.0
376.123505	24.0
376.367218	21.0
376.464722	34.0
376.519562	26.0
376.565277	50.0
376.754272	64.0
377.306274	13.0
377.443573	12.0
379.059448	31.0
389.856049	11.0
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630.502563	132.0
653.250305	92.0
696.162415	11.0
700.379028	11.0
779.121521	11.0
989.874207	11.0
1137.132446	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211887
PEPMASS=373.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccco2)ccc1O
INCHI=InChI=1S/C20H24N2O5/c1-26-18-14-15(7-9-16(18)23)8-10-19(24)21-11-3-2-4-12-22-20(25)17-6-5-13-27-17/h5-10,13-14,23H,2-4,11-12H2,1H3,(H,21,24)(H,22,25)
INCHIAUX=GIDVECISOINCLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211887
SCANS=404
102.063568	97.0
112.075676	218.0
116.070549	93.0
123.056107	1261.894409
124.072083	100.0
129.103546	201.0
130.08786	108.0
140.067322	39.0
152.084412	121.0
158.117447	277.0
160.185089	11.0
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207.161072	107.0
208.145569	98.0
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225.172592	252.0
225.180267	127.0
225.98938	23.0
251.151001	906.0
252.327637	47.0
280.167297	77.0
286.211792	64.0
323.341858	50.0
379.246948	787.369812
379.270447	79.0
424.232117	67.0
425.28714	874.0
1110.512329	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211888
PEPMASS=395.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccco2)ccc1O
INCHI=InChI=1S/C20H24N2O5/c1-26-18-14-15(7-9-16(18)23)8-10-19(24)21-11-3-2-4-12-22-20(25)17-6-5-13-27-17/h5-10,13-14,23H,2-4,11-12H2,1H3,(H,21,24)(H,22,25)
INCHIAUX=GIDVECISOINCLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211888
SCANS=405
100.075966	549.488525
112.076241	80.90966
121.066055	405.949402
129.102844	204.206909
142.13443	105.953003
168.139206	119.783012
183.148331	106.884277
211.14389	392.226013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211889
PEPMASS=313.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_6-heptynoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NCCCCCNC(=O)CCC#C
INCHI=InChI=1S/C17H26N2O2/c1-3-5-7-9-13-17(21)19-15-11-8-10-14-18-16(20)12-6-4-2/h1-2H,5-15H2,(H,18,20)(H,19,21)
INCHIAUX=FZMOXHJSUJIYLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211889
SCANS=406
197.12674	18.189966
223.098557	32.012726
223.10585	175.049744
223.144196	22.968925
241.116806	411.162506
269.124542	27.761786
269.132874	193.805222
269.147156	39927.59375
269.157959	359.016479
269.167816	101.365074
269.178223	10.89718
269.324036	10.251569
270.030823	48.800041
270.71759	13.045894
271.622925	75.774445
369.440094	12.417273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211890
PEPMASS=347.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_cyclopropanecarboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCCCNC(=O)C1CC1
INCHI=InChI=1S/C15H26N2O7/c18-8-10(19)11(20)12(21)13(22)15(24)17-7-3-1-2-6-16-14(23)9-4-5-9/h8-13,19-22H,1-7H2,(H,16,23)(H,17,24)/t10-,11+,12-,13-/m0/s1
INCHIAUX=YXLAKCKGGDMZTL-RNJOBUHISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211890
SCANS=407
121.026001	86.0
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403.980042	25.0
404.05896	31.0
404.497925	51.0
407.580444	11.0
685.466797	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211891
PEPMASS=367.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_2-bromophenylacetic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccccc1Br)NCCCCCNC(=O)C1CC1
INCHI=InChI=1S/C17H23BrN2O2/c18-15-7-3-2-6-14(15)12-16(21)19-10-4-1-5-11-20-17(22)13-8-9-13/h2-3,6-7,13H,1,4-5,8-12H2,(H,19,21)(H,20,22)
INCHIAUX=GUSUGHOQVHZRLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211891
SCANS=408
103.055252	147.266296
103.123108	3969.113281
103.13443	13.416402
104.061378	74.74279
105.070068	8375.507812
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106.087601	58.344589
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117.069778	1170.187378
119.051941	84.715317
119.085655	23745.888672
119.098633	278.824402
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120.094902	96.286682
120.464607	15.964822
121.02874	1441.394165
133.063995	41.206348
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162.03392	13.916344
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162.069901	16.834068
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162.886414	14.740383
162.99884	24.181522
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171.149979	1606.538818
190.159454	1125.007935
206.15361	235.508804
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218.153488	66.341988
274.216614	13816.692383
274.229553	112.537247
274.238647	99.274437
274.249725	22.066122
275.26355	46.377136
290.871368	15.049478
291.167847	261.739532
291.205597	122.637177
291.229523	58.42083
291.242767	65267.25
291.253815	45.594608
291.262665	581.298157
291.483582	10.832535
292.088135	29.176773
292.205475	36.153767
292.386353	20.492163
292.426666	19.118732
292.517761	21.829823
292.527588	20.501057
292.566254	32.03186
292.718323	15.991703
292.859985	15.639322
293.00592	19.427485
293.103485	11.317397
293.201599	14.140133
293.242462	69.804443
293.251221	80.264549
293.308044	10.921426
293.466736	27.81686
293.803894	11.69025
293.925903	13.456796
293.97995	12.591798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211892
PEPMASS=367.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_5-chloro-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C
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INCHIAUX=JQLSMSGHELWBFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211892
SCANS=409
109.065224	105.173706
112.076538	216.161942
129.102203	784.760498
165.054001	322.146271
237.159424	803.94696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211893
PEPMASS=389.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_5-chloro-2-methylbenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCCNC(=O)c1cc(Cl)ccc1C
INCHI=InChI=1S/C19H27ClN2O3/c1-14-9-10-16(20)13-17(14)19(25)22-12-5-3-4-11-21-18(24)8-6-7-15(2)23/h9-10,13H,3-8,11-12H2,1-2H3,(H,21,24)(H,22,25)
INCHIAUX=JQLSMSGHELWBFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211893
SCANS=410
135.060699	100.0
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162.067062	102.0
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247.155228	348.0
302.723206	11.0
355.214722	165.0
383.183502	207.0
384.229431	58.0
384.343353	126.0
898.9104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211894
PEPMASS=356.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitrobenzoic-acid_3,3-dimethyl-acrylic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCCNC(=O)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C17H23N3O4/c1-13(2)12-16(21)18-10-4-3-5-11-19-17(22)14-6-8-15(9-7-14)20(23)24/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)(H,19,22)
INCHIAUX=TZBMPTYVSMARCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211894
SCANS=411
102.055595	122.352806
105.033226	296.109955
107.049301	1475.649414
109.065071	1173.751953
112.038734	66.811531
122.036133	1062.863159
124.039284	253.935532
124.054642	72.738167
125.061478	215.257126
135.056091	309.729584
137.058945	125.122688
138.061996	19.711775
150.031525	1199.731079
153.011414	203.760269
165.033112	97.37162
165.038559	51.079342
165.044312	123.386703
165.054901	50196.96875
165.070404	510.468628
165.081039	57.170715
165.224701	19.304636
165.280533	16.088978
165.73938	28.247641
165.836777	12.336816
165.863983	18.00996
165.937027	38.862156
166.028168	16.224165
166.261688	28.276333
167.213791	12.674325
180.102158	1989.234985
198.126083	78.711502
199.128357	38.83791
223.107742	323.163422
250.142105	259.978821
270.144196	535.87677
293.149384	1117.830322
316.132812	49.560402
321.08548	25.359343
331.146423	26.860821
343.162384	330.863556
343.172974	115.416901
344.173401	47.584995
360.091248	2303.181396
361.175659	10162.353516
361.219391	39.15987
362.127411	46.350033
362.137848	47.439777
362.746063	26.24645
363.644501	11.173814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211895
PEPMASS=387.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_3-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cccc(O)c2)c1
INCHI=InChI=1S/C21H26N2O5/c1-27-17-9-10-19(28-2)18(14-17)21(26)23-12-5-3-4-11-22-20(25)15-7-6-8-16(24)13-15/h6-10,13-14,24H,3-5,11-12H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=ZTPLTXNIKZUIEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211895
SCANS=412
111.993538	128.0
112.025124	103.0
127.010834	93.0
129.102707	112.0
139.989258	129.0
153.009872	1429.0
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165.053864	43.0
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292.98172	34.0
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318.104614	69.0
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336.107941	164.0
336.178436	103.0
337.123657	29.0
337.164032	49.0
340.58432	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211896
PEPMASS=389.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cc(C)n(C)n2)c1
INCHI=InChI=1S/C20H28N4O4/c1-14-12-17(23-24(14)2)20(26)22-11-7-5-6-10-21-19(25)16-13-15(27-3)8-9-18(16)28-4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H,21,25)(H,22,26)
INCHIAUX=QKSIRCUQVUFQTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211896
SCANS=413
105.032951	123.0
105.04583	101.0
106.991249	155.0
107.048729	966.0
107.064362	103.0
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165.118439	42.0
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617.430542	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211897
PEPMASS=323.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_4-chloro-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KXOQQHTUOQYEDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211897
SCANS=414
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1002.922729	13.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211898
PEPMASS=358.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_5-chloropicolinic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccco1)c1ccc(Cl)cn1
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INCHIAUX=TVNNXTIFSGKPKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211898
SCANS=415
118.086037	90.0
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411.336945	68.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016211899
PEPMASS=505.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodobenzoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccccc1I)c1cccc(-n2cnnn2)c1
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INCHIAUX=OLBFAYUXQVQVOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211899
SCANS=416
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409.259521	53.0
409.920654	37.0
410.270782	203.0
413.122681	44.0
565.947693	13.0
606.86499	13.0
619.981628	12.0
622.972961	13.0
739.089355	13.0
776.108276	13.0
788.760742	12.0
892.461426	13.0
895.128418	13.0
896.595093	13.0
966.356079	12.0
1011.276245	13.0
1042.21582	13.0
1145.388306	13.0
1179.130981	13.0
1180.134277	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211900
PEPMASS=349.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_trans-2-methyl-2-butenoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)NCCCCCNC(=O)c1cc(OC)ccc1OC
INCHI=InChI=1S/C19H28N2O4/c1-5-14(2)18(22)20-11-7-6-8-12-21-19(23)16-13-15(24-3)9-10-17(16)25-4/h5,9-10,13H,6-8,11-12H2,1-4H3,(H,20,22)(H,21,23)/b14-5+
INCHIAUX=KWQDWUVPEAJZRY-LHHJGKSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211900
SCANS=417
112.039848	478.0
118.06385	43.0
124.040398	1150.0
129.034912	46.0
130.064224	767.0
131.082169	25.0
133.06694	240.0
144.080475	375.0
155.007523	127.0
158.097244	335.545776
162.093063	106.0
165.054886	217.0
165.870056	46.0
180.101913	1438.0
186.090607	3517.074463
186.109589	11.0
192.632156	124.0
197.128677	4583.0
197.981033	13.0
198.146805	76.0
198.699905	29.0
199.557602	11.0
232.045334	118.0
232.059692	27.0
248.089386	64.0
252.170486	114.0
255.127075	54.0
314.1922	11.0
316.479187	64.0
339.185791	73.0
341.727295	74.0
344.890564	116.0
364.200073	114.0
365.216858	75.0
382.213348	1709.45166
382.233978	77.0
384.201721	126.0
384.247894	24.0
384.266357	28.0
385.862823	40.0
388.170898	188.0
388.929382	32.0
439.088531	69.0
579.644897	11.0
944.722778	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211901
PEPMASS=442.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(C)nc2Cl)c1
INCHI=InChI=1S/C21H26ClN3O4/c1-14-7-9-16(19(22)25-14)20(26)23-11-5-4-6-12-24-21(27)17-13-15(28-2)8-10-18(17)29-3/h7-10,13H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,27)
INCHIAUX=GBYMEQQIWFKSIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211901
SCANS=418
121.02858	5564.551758
121.044205	89.37384
123.055496	1613.172852
127.01255	111.034172
128.050064	1437.334717
141.066055	84.220818
143.026123	94.794655
146.060074	308.210022
153.009857	1796.10022
155.059982	247.481186
156.04509	34.95031
173.07132	75.555984
180.101898	182.582306
185.069199	288.691376
186.091888	909.224243
197.13031	598.477539
206.113876	74.496895
207.159332	194.127121
208.144379	742.290955
223.121964	78.791435
238.102814	62.608162
240.150528	154.712997
241.133881	680.566528
258.160278	4298.580566
265.155426	83.049553
360.166229	129.524185
371.192535	149.562408
377.174011	931.789673
377.203369	302.477264
378.181122	4629.011719
379.218994	95.597649
382.212463	357.791229
400.158875	74.55172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211902
PEPMASS=335.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethyl-acrylic-acid_4-ethynyl-benzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)NCCCCCNC(=O)C=C(C)C)cc1
INCHI=InChI=1S/C19H24N2O2/c1-4-16-8-10-17(11-9-16)19(23)21-13-7-5-6-12-20-18(22)14-15(2)3/h1,8-11,14H,5-7,12-13H2,2-3H3,(H,20,22)(H,21,23)
INCHIAUX=YDBFPTIBIDKWPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211902
SCANS=419
102.129341	39.886719
105.06958	197.350189
112.075127	144.72522
113.991867	559.37439
116.136383	25.920523
123.081718	48.914677
132.00209	134.675049
133.064316	647.004333
133.070251	43.093536
133.079147	11.71651
141.00209	176.589905
141.987305	318.266479
143.010681	822.763977
159.998291	63.548935
171.016525	89.688393
189.020706	72.44619
197.126678	11639.264648
235.18045	84.898178
270.082703	1476.738403
271.080078	110.927643
271.105408	59.831921
299.13681	161.602478
317.10144	77.843704
317.124939	19.656876
317.133331	92.932121
317.147095	30009.724609
317.164337	101.839287
317.173401	115.475365
317.21936	12.930506
317.222839	18.844292
318.05545	17.327501
318.180237	34.885445
318.227203	49.909527
318.927429	11.817689
319.207581	22.659983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211903
PEPMASS=409.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)c2ccoc2C)ccc1O
INCHI=InChI=1S/C21H26N2O5/c1-15-17(10-13-28-15)21(26)23-12-5-3-4-11-22-20(25)9-7-16-6-8-18(24)19(14-16)27-2/h6-10,13-14,24H,3-5,11-12H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=JJTQDPBKIXFWEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211903
SCANS=420
145.027847	303.689972
177.054184	3294.141113
177.065887	210.258698
363.056396	1235.362915
539.106812	1331.251587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211904
PEPMASS=439.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_thianaphthene-2-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)c2cc3ccccc3s2)ccc1O
INCHI=InChI=1S/C24H26N2O4S/c1-30-20-15-17(9-11-19(20)27)10-12-23(28)25-13-5-2-6-14-26-24(29)22-16-18-7-3-4-8-21(18)31-22/h3-4,7-12,15-16,27H,2,5-6,13-14H2,1H3,(H,25,28)(H,26,29)
INCHIAUX=FKGQCMZFDADTDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211904
SCANS=421
103.121414	100.81839
117.033005	272.040588
121.030113	212.350693
145.028366	4077.504883
145.042618	49.251453
149.058319	253.830246
177.054626	10759.871094
177.070358	89.245392
177.086838	87.754631
223.144516	1279.019897
279.169525	301.51297
399.193085	877.942505
399.262665	334.946075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211905
PEPMASS=439.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1
INCHI=InChI=1S/C22H26N6O4/c1-31-18-9-10-20(32-2)19(14-18)22(30)24-12-5-3-4-11-23-21(29)16-7-6-8-17(13-16)28-15-25-26-27-28/h6-10,13-15H,3-5,11-12H2,1-2H3,(H,23,29)(H,24,30)
INCHIAUX=FOUHQVYEKXHIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211905
SCANS=422
101.752808	69.0
102.054047	130.0
122.023277	82.0
122.047562	21.0
122.06958	207.0
122.106567	104.0
123.045547	91.0
123.055115	15868.62207
123.164047	21.0
123.392487	90.0
124.646561	49.0
124.750038	42.0
128.050262	1721.801758
129.103363	153.0
130.06279	125.0
135.086258	96.0
137.039185	53.0
141.066025	260.0
146.060883	590.0
155.059372	186.0
156.045425	566.290161
158.126419	92.0
175.143066	89.0
176.248505	11.0
185.069504	130.0
192.841476	91.0
193.529114	11.0
208.143585	1003.347168
211.062881	146.0
240.156082	93.0
241.133804	3369.01416
241.335541	49.0
258.156403	105.0
285.144623	89.0
340.14679	75.0
361.19101	109.0
362.197571	683.640015
362.248444	57.0
379.148132	198.0
379.203156	93.0
379.793671	24.0
380.112061	11.0
380.124329	50.0
380.207031	13698.775391
380.231506	14.0
380.265198	76.0
381.173706	34.580002
381.248962	90.0
381.558746	12.0
381.991455	30.0
382.086609	14.0
382.436676	12.0
382.876007	29.0
383.392487	28.0
550.452209	11.0
602.049805	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211906
PEPMASS=430.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_p-hydroxy-benzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C24H29N3O3/c28-20-13-11-18(12-14-20)24(30)26-16-5-1-4-15-25-23(29)10-6-7-19-17-27-22-9-3-2-8-21(19)22/h2-3,8-9,11-14,17,27-28H,1,4-7,10,15-16H2,(H,25,29)(H,26,30)
INCHIAUX=LNDZLHVCGDCERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211906
SCANS=423
103.054161	129.560074
105.070015	4340.490723
123.081543	444.645813
126.010201	211.876419
133.056747	75.001907
133.064804	34532.878906
133.07692	734.231812
133.083023	110.341377
133.673904	18.429199
135.054337	61.693871
153.036087	43.620453
154.005417	1677.954956
154.017548	141.477707
156.000336	232.508041
212.99881	66.42704
218.152466	674.727722
239.094208	938.153381
241.091568	247.554993
370.166718	567.324341
371.18277	59.313072
387.201996	64.77919
388.134918	40.098209
388.178192	10106.677734
388.212708	47.223663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211907
PEPMASS=408.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_p-hydroxy-benzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C24H29N3O3/c28-20-13-11-18(12-14-20)24(30)26-16-5-1-4-15-25-23(29)10-6-7-19-17-27-22-9-3-2-8-21(19)22/h2-3,8-9,11-14,17,27-28H,1,4-7,10,15-16H2,(H,25,29)(H,26,30)
INCHIAUX=LNDZLHVCGDCERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211907
SCANS=424
102.12854	57.775993
128.069962	414.20285
181.06395	207.546722
181.071869	59.732971
283.180481	452.546661
351.205017	106.255203
409.155823	68.390747
410.160492	8050.26123
410.249481	57.666821
411.888824	31.200365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211908
PEPMASS=410.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)nn1C
INCHI=InChI=1S/C23H31N5O2/c1-17-15-21(27-28(17)2)23(30)25-14-7-3-6-13-24-22(29)12-8-9-18-16-26-20-11-5-4-10-19(18)20/h4-5,10-11,15-16,26H,3,6-9,12-14H2,1-2H3,(H,24,29)(H,25,30)
INCHIAUX=QSNIHYSBQRYFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211908
SCANS=425
102.055092	2413.840088
102.068039	39.42062
103.051292	36.955921
103.123421	35.075264
109.045486	32.918213
112.075737	2903.898193
112.088486	39.220612
114.128021	274.276031
115.053467	32.553558
117.057861	539.587769
117.069481	75.099434
118.069092	46.976494
127.054214	28.155174
129.10228	7264.540039
129.114655	101.601746
130.007599	22.521761
130.049988	23.050209
130.065338	6130.931641
130.073578	43.655766
130.077896	57.882214
130.085907	908.997864
130.091202	51.427914
130.097855	27.373314
130.11232	57.955555
130.12352	24.342196
131.061737	60.71957
132.081009	413.622223
137.040054	167.102463
140.108414	69.056099
142.076385	27.272194
143.072571	364.94696
143.090988	26.156557
144.047409	49.281944
144.069595	33.742233
144.080887	5437.383789
144.095825	91.53035
144.103561	35.159672
146.060349	33.319435
154.122192	31.283358
156.080673	109.938339
157.088821	63.501377
158.060165	65.438614
158.096573	3932.379395
158.108902	56.363682
158.117661	1015.220764
167.068695	30.96398
167.073395	471.216553
168.080872	6237.692383
168.089966	52.952225
168.094864	173.327362
168.104889	77.308838
169.076309	46.513561
175.144424	7863.292969
175.163269	30.951952
176.161758	33.058521
183.11174	208.840775
184.077087	55.968868
185.770767	26.229689
185.933029	25.897526
186.004822	21.559631
186.030319	29.125364
186.053864	210.73494
186.074265	104.495621
186.091461	71735.46875
186.106537	745.43512
186.11972	23.846035
186.124527	35.829765
186.162857	22.37977
186.248886	22.719154
186.724533	22.08378
186.910049	33.11084
186.93338	22.140062
187.082748	22.729658
187.11554	81.522125
187.205566	28.164354
187.313065	22.463545
188.00119	20.361916
188.089462	32.477268
197.128342	1651.365112
197.141129	34.055553
197.147446	22.509262
214.120895	43.473236
243.164749	44.351696
243.169983	266.109772
270.19928	62.214214
296.174957	178.323502
296.180084	26.862501
297.17923	45.473938
301.069946	44.758209
314.127014	25.467997
314.141937	61.037682
314.150482	236.296936
314.167603	116.367416
314.186005	29273.798828
314.200287	68.287415
314.207825	200.20108
314.218445	39.08448
315.154541	22.126354
315.168762	24.349432
315.17746	135.330276
315.205078	72.106949
315.21167	59.849777
315.217529	24.115379
315.256439	21.562031
315.365356	24.473644
316.188263	138.639572
316.240295	37.648468
342.210571	32.752129
342.218109	121.21994
343.220123	20.157375
360.191864	118.146461
360.228149	2051.977051
360.24646	52.136292
361.173645	77.183762
361.186829	34.24398
362.17511	25.1682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211909
PEPMASS=382.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_furan-2-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccco1
INCHI=InChI=1S/C22H27N3O3/c26-21(12-6-8-17-16-25-19-10-3-2-9-18(17)19)23-13-4-1-5-14-24-22(27)20-11-7-15-28-20/h2-3,7,9-11,15-16,25H,1,4-6,8,12-14H2,(H,23,26)(H,24,27)
INCHIAUX=QSHUKMDVUZYTSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211909
SCANS=426
105.070724	169.473953
117.04554	61.894657
133.064774	1648.461182
133.071823	96.411011
145.040222	83.090721
146.042862	33.4716
199.056198	162.48262
231.13356	26.835133
236.176056	93.948448
262.15329	71.205307
308.178101	247.465668
308.194275	24592.207031
308.210602	64.558044
308.2164	178.732071
309.011902	14.47598
309.600616	13.490952
309.77475	10.820206
309.886383	15.644179
309.934479	13.440549
310.193359	36.771755
310.279114	15.122651
310.404877	10.598392
352.183868	8951.450195
352.195343	133.247314
352.20694	86.195259
352.219849	35.963406
353.163666	41.110397
353.204376	45.231236
353.506348	19.433235
353.711151	17.880028
379.214447	109.657959
407.188141	74.893814
407.837311	19.804071
408.14035	26.744499
408.228302	160.139572
408.246765	31257.257812
408.269928	284.112061
408.297333	28.648428
408.837036	13.850341
409.36322	14.761566
409.416962	21.699648
409.640747	13.705426
409.674408	10.390906
409.744476	20.917879
409.943542	19.560671
410.332214	12.452626
411.022491	20.861578
411.151123	10.92143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211910
PEPMASS=378.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_quinaldic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1
INCHI=InChI=1S/C22H23N3O3/c26-18-11-8-17(9-12-18)21(27)23-14-4-1-5-15-24-22(28)20-13-10-16-6-2-3-7-19(16)25-20/h2-3,6-13,26H,1,4-5,14-15H2,(H,23,27)(H,24,28)
INCHIAUX=NVJBZVVGDNCTJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211910
SCANS=427
100.077751	69.148071
112.075638	119.626228
120.053146	43.627338
128.049744	4796.657715
128.059952	112.969925
129.033661	114.476089
133.063873	148.060211
146.060211	1156.824829
146.073837	27.697147
155.060913	903.55365
156.045059	886.530518
165.055161	137.891098
168.139084	1026.944458
173.071136	358.373138
174.056229	131.826767
185.064438	91.051056
185.071518	903.604553
223.119461	248.166199
223.126083	45.789673
231.149307	97.541077
240.149155	912.019165
241.133209	4684.823242
241.162338	11.366348
242.104706	54.611149
258.160248	5952.503418
258.172882	48.547901
293.144135	51.177898
308.195282	30.360645
322.184082	78.560051
322.193848	295.889893
339.208923	66.906242
340.176819	57.173752
340.187683	61.71199
340.201569	18048.326172
340.216858	225.931503
340.239502	13.421537
341.195953	313.371094
341.960999	13.353644
342.046753	31.660519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211911
PEPMASS=441.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_2-chloro-6-methyl-nicotinic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c(Cl)n1
INCHI=InChI=1S/C24H29ClN4O2/c1-17-12-13-20(23(25)29-17)24(31)27-15-6-2-5-14-26-22(30)11-7-8-18-16-28-21-10-4-3-9-19(18)21/h3-4,9-10,12-13,16,28H,2,5-8,11,14-15H2,1H3,(H,26,30)(H,27,31)
INCHIAUX=GIWRRJWGMRBDQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211911
SCANS=428
116.91983	13.0
129.027924	79.588661
129.034424	1434.734985
129.054535	11.0
130.042206	126.938774
130.686859	76.0
134.000488	12.0
158.05928	91.0
211.181549	113.0
214.121964	709.314758
214.883667	18.0
231.149368	2069.246094
232.157806	273.0
232.430695	77.0
257.158081	155.0
262.377655	12.0
279.949127	124.0
283.251526	13.0
284.148315	98.0
289.638977	85.0
301.151276	96.0
328.903809	76.0
328.970276	92.0
329.057617	103.0
329.106079	119.0
329.183258	33018.089844
329.193207	972.0
329.205811	113.0
329.222778	278.0
329.322632	121.0
329.334045	124.0
329.373962	46.0
329.593475	15.0
329.624847	54.0
329.679016	14.0
330.161133	28.0
330.266724	46.0
330.320953	63.0
330.343811	159.0
330.420868	13.0
330.466553	38.0
330.532227	76.0
330.660736	12.0
330.757843	34.0
330.780701	31.0
330.792114	18.0
330.83783	104.0
330.883545	21.0
330.89212	52.0
331.152161	34.0
331.183746	293.0
331.249329	36.0
331.280762	32.0
331.540955	71.0
332.164673	43.0
333.138641	12.0
338.656677	32.0
339.278351	12.0
365.826416	13.0
391.793549	12.0
425.608063	12.0
434.506226	12.0
445.589264	13.0
538.545227	70.0
583.887695	12.0
675.988708	15.0
754.471375	13.0
786.010681	13.0
789.554871	13.0
792.505676	13.0
872.02887	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211912
PEPMASS=460.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_indole-3-butyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C25H29N7O2/c33-24(13-7-9-20-17-28-23-12-3-2-11-22(20)23)26-14-4-1-5-15-27-25(34)19-8-6-10-21(16-19)32-18-29-30-31-32/h2-3,6,8,10-12,16-18,28H,1,4-5,7,9,13-15H2,(H,26,33)(H,27,34)
INCHIAUX=QOWJWAHNUMDJCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211912
SCANS=429
107.087585	160.042419
122.07267	89.550278
123.054878	1978.170776
128.06987	67.502617
135.116776	9848.611328
156.100418	101.349167
208.144043	1056.445435
208.16597	142.285782
248.200378	195.417786
359.282288	194.605515
369.264893	370.317841
386.13092	203.693085
386.180542	218.214249
387.275665	10422.985352
387.306274	198.650665
388.179352	169.111908
389.196228	186.206512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211913
PEPMASS=402.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)c2ccc3ccccc3n2)nn1C
INCHI=InChI=1S/C21H25N5O2/c1-15-14-19(25-26(15)2)21(28)23-13-7-3-6-12-22-20(27)18-11-10-16-8-4-5-9-17(16)24-18/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,27)(H,23,28)
INCHIAUX=KYQURFSWEYERCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211913
SCANS=430
117.034355	52.069092
145.028534	1849.203979
149.062164	121.827614
173.022217	194.7892
177.055099	5453.834473
258.108215	105.54982
275.135498	543.275513
451.181152	422.100189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211914
PEPMASS=464.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_4-hydroxy-3-methoxycinnamic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)ccc1O
INCHI=InChI=1S/C27H33N3O4/c1-34-25-18-20(12-14-24(25)31)13-15-27(33)29-17-6-2-5-16-28-26(32)11-7-8-21-19-30-23-10-4-3-9-22(21)23/h3-4,9-10,12-15,18-19,30-31H,2,5-8,11,16-17H2,1H3,(H,28,32)(H,29,33)
INCHIAUX=DQDPHNOQDWRWOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211914
SCANS=431
123.089912	62.016052
370.208008	593.533997
414.197296	516.439087
415.206665	19.695246
470.262238	1928.021118
470.282196	10.28947
470.619202	34.788155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211915
PEPMASS=340.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_trans-2-methyl-2-butenoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)NCCCCCNC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C20H25N3O2/c1-3-15(2)19(24)21-13-7-4-8-14-22-20(25)18-12-11-16-9-5-6-10-17(16)23-18/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,21,24)(H,22,25)/b15-3+
INCHIAUX=RFVOWZVQMARNCY-CRKCGEKBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211915
SCANS=432
114.091858	51.832993
152.062317	347.449982
152.067978	48.454975
153.069992	4373.097656
153.085678	158.697098
155.007523	57.236366
155.088806	50.00668
166.122787	1605.918457
171.081818	266.080292
180.079605	60.020798
180.767151	78.810196
181.011032	24.566839
181.053268	112.497307
181.064896	41096.042969
181.081512	634.306763
181.093109	69.192711
181.099548	87.072617
181.433258	18.443701
182.00914	18.009769
182.150284	19.357563
182.894363	33.450306
183.074554	84.176674
184.132614	175.345215
198.09256	157.433044
209.127426	74.080437
265.168121	125.030716
266.153687	7245.580566
266.171478	68.167213
267.176697	39.697041
268.15097	49.603195
283.179535	742.796021
321.259369	53.982853
323.222076	72.622749
345.194733	225.521103
345.199799	46.373985
363.206818	7292.830566
363.243286	39.160759
364.87323	11.377509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211916
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_quinaldic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C23H23N7O2/c31-22(18-8-6-9-19(15-18)30-16-26-28-29-30)24-13-4-1-5-14-25-23(32)21-12-11-17-7-2-3-10-20(17)27-21/h2-3,6-12,15-16H,1,4-5,13-14H2,(H,24,31)(H,25,32)
INCHIAUX=VZPZFTDGBJEEII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211916
SCANS=433
107.012367	15.881665
107.049652	455.458588
109.064705	636.692749
122.036598	376.788361
135.044113	53.414864
135.05542	259.742798
135.118286	199.601303
138.130035	64.545052
145.039932	88.675232
150.031113	213.965012
150.126648	64.643654
157.020309	26.392162
165.023605	47.315002
165.034592	91.285637
165.043869	127.050499
165.05481	52867.40625
165.063446	279.375336
165.06987	328.911255
165.082443	54.24131
165.1595	14.701868
165.184387	15.014135
165.311295	38.403053
165.428238	15.151793
165.514236	18.609426
165.548599	10.345985
165.734558	15.01561
165.869537	17.710176
165.938477	20.533682
165.976425	20.864
166.027863	16.968723
166.086487	17.742476
166.285065	26.60821
166.53215	15.189456
166.674179	10.746428
166.725616	10.845446
168.196945	12.417176
181.062668	84.257141
250.132797	171.531998
250.143936	4981.948242
251.110443	29.60392
251.136902	83.543312
293.150085	911.329102
332.231598	46.342499
409.25766	54.056129
411.164948	60.595005
413.207764	1071.970093
429.168396	117.720764
429.317505	51.362156
430.16629	163.794693
431.166779	46.396065
431.171661	85.699997
431.184967	134.731842
431.218262	25345.908203
431.236115	270.851074
431.254883	41.612015
431.269684	74.173538
432.050812	82.182579
432.169189	1767.278809
432.262024	34.0438
432.851227	11.762011
433.088409	21.306122
433.185699	79.134949
433.20694	108.242294
433.837067	25.539825
435.367676	18.086142
453.202271	193.011063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211917
PEPMASS=333.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_cyclopropanecarboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1
INCHI=InChI=1S/C20H32N2O2/c23-18(17-4-5-17)21-6-2-1-3-7-22-19(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,1-13H2,(H,21,23)(H,22,24)
INCHIAUX=JFERWYOANDMTOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211917
SCANS=434
105.070015	1689.415527
107.086685	37.5625
119.049606	419.470581
121.028191	49.838226
123.08783	114.658089
133.064896	14766.68457
133.077286	700.290588
162.09169	182.672806
194.151993	423.10495
218.154404	946.91571
222.167267	154.121307
235.180237	2827.829834
325.227844	217.011047
343.238403	5760.455078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211918
PEPMASS=307.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_3(p-tolyl)propionic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCCCNC(=O)CO)cc1
INCHI=InChI=1S/C17H26N2O3/c1-14-5-7-15(8-6-14)9-10-16(21)18-11-3-2-4-12-19-17(22)13-20/h5-8,20H,2-4,9-13H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=OFNAACWPMRIYAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211918
SCANS=435
107.049362	691.586182
109.064392	738.368896
111.993584	118.78595
122.036713	329.061157
125.059395	170.305786
139.988297	150.577103
151.038361	71.18087
153.011948	99.94014
154.011993	175.234222
164.972855	103.817825
165.054916	44037.152344
165.068008	190.305786
165.903275	29.001301
223.06279	108.546516
225.079178	1007.826294
388.144623	508.738434
405.139893	655.575134
406.153107	12192.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211919
PEPMASS=411.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_fluorobenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccccc2F)c1
INCHI=InChI=1S/C21H25FN2O4/c1-27-15-10-11-19(28-2)17(14-15)21(26)24-13-7-3-6-12-23-20(25)16-8-4-5-9-18(16)22/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,23,25)(H,24,26)
INCHIAUX=QPPAEUHIWYGVET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211919
SCANS=436
109.076614	36.506882
122.071182	458.285431
123.055511	13966.610352
123.062614	33.980316
124.051956	49.275433
140.082199	67.263443
141.065842	357.535706
152.059235	18.64057
152.062622	236.479675
152.082031	244.245041
153.069977	1921.16394
171.07962	118.200645
181.048004	75.753586
181.064926	33852.035156
181.080719	460.921814
181.100159	55.877777
181.211121	22.955395
181.309341	20.659979
181.681763	14.596905
181.774765	10.525155
182.049469	12.956683
182.100327	14.346185
182.421478	13.89852
182.518463	14.158145
198.087128	26.609365
198.092194	42.47958
207.160965	1771.59021
208.144791	6835.458008
208.156387	16.055511
208.170502	97.275185
209.133209	17.850569
251.146469	54.044506
251.15007	96.052078
265.172058	29.542164
266.153961	4244.709961
266.164764	129.363327
266.173645	12.779367
267.166504	38.89896
309.159454	185.585266
387.217773	1777.637451
388.223267	125.953056
403.176605	45.645081
403.190918	70.138908
404.170044	45.81374
404.183167	2086.071777
404.9133	46.117573
405.135162	126.758423
405.201508	77.827225
405.228485	29127.195312
405.251648	447.240906
405.268463	62.19598
405.309113	71.983681
405.332275	13.946297
406.135071	13.161416
406.16748	62.092091
406.272186	73.696037
406.321564	41.60844
406.47287	16.085272
406.537598	26.659187
407.22818	229.352951
407.406067	18.743475
407.448059	11.21458
408.153168	14.610559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211920
PEPMASS=363.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_2-methyl-3-furoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCCCCNC(=O)c1ccoc1C
INCHI=InChI=1S/C19H23ClN2O3/c1-13-12-15(20)6-7-16(13)18(23)21-9-4-3-5-10-22-19(24)17-8-11-25-14(17)2/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,21,23)(H,22,24)
INCHIAUX=ULSIVRHSPKWVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211920
SCANS=437
122.071808	339.170349
123.055595	5130.335938
123.06414	45.078743
171.059967	231.772476
199.054947	6390.69873
199.069992	183.273346
199.076157	81.837807
200.065353	190.257446
207.160522	448.063904
208.145294	1800.369507
284.144867	1154.987061
405.20929	545.787903
423.193024	81.460846
423.218628	8867.739258
425.254974	42.009899
425.288391	165.801376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211921
PEPMASS=466.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2-fluoro-6-methoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
INCHI=InChI=1S/C24H36FN3O5/c1-24(2,3)33-23(31)28-15-9-10-17(16-28)21(29)26-13-6-5-7-14-27-22(30)20-18(25)11-8-12-19(20)32-4/h8,11-12,17H,5-7,9-10,13-16H2,1-4H3,(H,26,29)(H,27,30)
INCHIAUX=AVGCXNUXOBTCJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211921
SCANS=438
106.073723	113.0
109.033218	12.0
119.084991	157.0
123.045547	122.0
125.692062	39.0
137.022858	2001.0
138.560211	27.0
139.595596	110.0
161.120712	64.0
161.133148	1992.99707
222.111298	327.0
223.453705	12.0
239.122772	101.0
239.142334	548.512573
274.20813	100.0
274.22113	86.0
276.744507	12.0
295.822083	12.0
353.932739	12.0
359.2323	448.0
360.510773	12.0
427.259247	3433.383789
427.280518	255.0
427.372528	46.0
427.528412	44.0
428.175537	156.0
428.353668	134.0
429.335907	44.0
430.547363	14.0
478.245911	11.0
549.715515	11.0
549.744934	12.0
643.683594	12.0
658.124634	12.0
711.78064	11.0
732.035522	11.0
794.080444	11.0
837.827454	11.0
941.982788	12.0
949.207947	11.0
1012.535278	11.0
1038.831543	12.0
1066.162231	11.0
1125.995361	11.0
1130.701294	11.0
1138.36145	11.0
1148.302979	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211922
PEPMASS=407.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_3-chloro-2-methylbenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCCCNC(=O)c1cccc(Cl)c1C
INCHI=InChI=1S/C21H24ClFN2O3/c1-14-15(8-6-9-16(14)22)20(26)24-12-4-3-5-13-25-21(27)19-17(23)10-7-11-18(19)28-2/h6-11H,3-5,12-13H2,1-2H3,(H,24,26)(H,25,27)
INCHIAUX=BSDUNSLFOCQWKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211922
SCANS=439
135.116882	3246.487549
248.202591	282.907562
265.225739	1034.415771
347.268372	3726.418945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211923
PEPMASS=416.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitrobenzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
INCHI=InChI=1S/C21H25N3O6/c1-29-17-10-11-19(30-2)18(14-17)21(26)23-13-5-3-4-12-22-20(25)15-6-8-16(9-7-15)24(27)28/h6-11,14H,3-5,12-13H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=BCQDTWMEZQJJIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211923
SCANS=440
117.033005	179.262558
145.028305	2559.406006
145.042877	123.646812
149.060074	277.084045
177.054718	9342.473633
181.064606	881.063904
266.151215	73.545998
283.180603	3387.759277
309.160553	248.848495
459.228882	2875.874756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211924
PEPMASS=380.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitrobenzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc([N+](=O)[O-])cc2)c1
INCHI=InChI=1S/C21H25N3O6/c1-29-17-10-11-19(30-2)18(14-17)21(26)23-13-5-3-4-12-22-20(25)15-6-8-16(9-7-15)24(27)28/h6-11,14H,3-5,12-13H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=BCQDTWMEZQJJIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211924
SCANS=441
117.032745	200.57312
123.091248	969.677917
123.099274	71.996902
145.028412	3264.22998
145.041489	54.289616
149.062546	26.979225
177.054886	11895.06543
177.070923	108.583649
178.453888	26.719755
181.065491	1570.306396
181.076385	34.58379
266.151794	118.679443
266.156342	22.85988
283.180847	4494.727539
283.193054	114.463844
286.953583	21.798695
309.154816	168.079117
309.161957	147.541168
441.211914	47.226414
458.14502	36.730061
458.156342	62.397396
458.161438	212.326385
459.229889	3279.356934
459.260315	35.910107
459.316132	26.332884
460.151306	34.292568
460.258728	31.519335
461.387207	14.277405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211925
PEPMASS=387.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1
INCHI=InChI=1S/C22H30N2O2S/c1-17-8-10-18(11-9-17)16-21(25)23-13-3-2-4-14-24-22(26)27-15-12-19-6-5-7-20(19)27/h8-12,15,27H,2-7,13-14,16H2,1H3,(H,23,25)(H,24,26)
INCHIAUX=ZXCCXFHAXOTVQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211925
SCANS=442
125.034698	2917.893311
125.046928	74.495575
136.118164	162.237518
139.051849	440.288483
199.091003	128.762833
292.210632	402.695557
339.144562	426.458984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211926
PEPMASS=470.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_1-adamantanecarboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(CC(=O)NCCCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
INCHI=InChI=1S/C26H35N3O5/c1-17(30)22-6-5-18(12-23(22)29(33)34)13-24(31)27-7-3-2-4-8-28-25(32)26-14-19-9-20(15-26)11-21(10-19)16-26/h5-6,12,19-21H,2-4,7-11,13-16H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=NOVTVVFWZPOXQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211926
SCANS=443
102.127045	118.0
103.121452	113.0
111.144165	114.0
112.072395	145.035828
112.076042	302.964172
113.106575	115.0
117.035347	98.0
144.949417	35.0
145.027634	1876.867432
145.040192	51.0
145.070465	16.0
145.630936	54.0
147.044495	98.0
165.055542	2727.890381
167.154968	27.0
177.011612	61.0
177.055023	10715.277344
177.861862	27.0
178.354431	27.0
178.965332	11.0
179.158676	84.0
180.080643	34.0
199.055115	1508.935913
199.872772	50.0
212.477631	11.0
248.072083	88.0
250.141922	130.0
262.143677	124.0
267.171997	12.0
269.14978	81.0
271.230591	131.0
274.0495	46.0
284.14566	159.0
300.873322	69.0
301.148529	90.0
301.170929	3426.092285
301.183655	375.104553
301.219391	91.0
302.116882	43.0
302.18396	167.276245
302.36261	47.0
302.98288	25.0
303.343842	22.0
303.891205	23.0
304.082886	25.0
327.149841	279.522888
327.160065	85.0
360.227509	46.0
365.823425	85.0
378.203735	69.0
378.238525	6138.032715
378.265259	161.144196
378.277222	110.855804
379.561096	56.0
396.733337	30.0
416.087219	115.0
420.143372	78.0
459.211792	82.0
459.22525	103.0
475.211029	68.0
476.155151	674.447998
476.259277	57.0
477.181732	80.0
477.217712	4121.937012
477.244934	128.0
477.377319	56.0
478.152069	264.0
478.195709	128.666672
606.598022	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211927
PEPMASS=369.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_3,5-dihydroxybenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)NCCCCCNC(=O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C18H22N2O5/c1-12-16(5-8-25-12)18(24)20-7-4-2-3-6-19-17(23)13-9-14(21)11-15(22)10-13/h5,8-11,21-22H,2-4,6-7H2,1H3,(H,19,23)(H,20,24)
INCHIAUX=KVNAXBYPUXACDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211927
SCANS=444
153.999756	25.423655
154.005768	697.342163
156.000885	60.482361
165.056503	97.691628
171.033264	109.296288
171.060547	338.221375
199.055511	9586.166992
199.06987	231.346954
239.094635	376.088501
284.143372	349.896637
397.21936	976.465515
436.161713	320.016266
454.169739	5967.099121
454.223175	79.487602
455.200165	103.936394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211928
PEPMASS=375.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_4-chloro-2-methylbenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCCCCNC(=O)C(C)C(C)C
INCHI=InChI=1S/C19H29ClN2O2/c1-13(2)15(4)18(23)21-10-6-5-7-11-22-19(24)17-9-8-16(20)12-14(17)3/h8-9,12-13,15H,5-7,10-11H2,1-4H3,(H,21,23)(H,22,24)
INCHIAUX=PBXFXQDQUCIYNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211928
SCANS=445
130.063858	172.591583
135.043167	169.099915
144.082794	136.183258
158.095993	100.416618
168.077179	120.474945
186.091263	3186.506348
260.94046	1116.594604
271.179382	136.383392
278.161346	171.508408
363.055664	5815.37793
421.235443	381.847412
548.14093	7186.971191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211929
PEPMASS=410.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_indole-3-butyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCCNC(=O)c1ccccc1F
INCHI=InChI=1S/C24H28FN3O2/c25-21-12-4-2-11-20(21)24(30)27-16-7-1-6-15-26-23(29)14-8-9-18-17-28-22-13-5-3-10-19(18)22/h2-5,10-13,17,28H,1,6-9,14-16H2,(H,26,29)(H,27,30)
INCHIAUX=FCVZSNHHYQLCML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211929
SCANS=446
107.049446	411.270844
107.085663	453.484863
109.102112	47.2444
111.043182	88.766624
120.875282	45.159836
121.001053	68.908524
121.019745	41.808472
121.028404	37825.960938
121.035919	161.311813
121.04158	497.754761
121.347595	18.086075
121.551628	18.108324
121.81517	17.600773
122.115242	26.459715
122.24955	22.067951
135.116608	483.877594
138.054398	706.342773
150.054443	976.191956
205.133362	87.595879
206.117584	6982.794434
206.131775	71.276009
223.078369	71.69558
223.144012	22191.103516
223.162933	107.381546
238.216141	2135.372803
238.230927	78.08107
357.254974	666.281921
375.136139	57.183369
375.204865	1925.190186
375.23999	133.430527
375.264221	18718.335938
375.286407	176.328918
376.241547	81.125153
376.287354	117.782173
376.609924	36.392735
377.286163	75.67131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211930
PEPMASS=367.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_9-decenoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NCCCCCNC(=O)CCCC(C)=O
INCHI=InChI=1S/C21H38N2O3/c1-3-4-5-6-7-8-10-15-20(25)22-17-11-9-12-18-23-21(26)16-13-14-19(2)24/h3H,1,4-18H2,2H3,(H,22,25)(H,23,26)
INCHIAUX=ZSYMGLYZQLHJKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211930
SCANS=447
114.492165	11.0
131.834885	18.0
133.06456	1233.0
188.273453	18.0
216.221069	18.0
231.703354	18.0
236.451447	18.0
264.314697	18.0
274.512512	12.0
314.453949	18.0
346.031952	116.0
348.669312	18.0
349.056549	18.0
371.980255	18.0
376.550049	18.0
381.319489	11.0
443.893433	18.0
448.059296	18.0
463.009338	20.0
476.269562	18.0
478.101654	109.0
483.370361	18.0
488.994354	11.0
489.869965	11.0
495.117737	889.311096
495.140045	18.0
496.161041	165.0
533.182617	18.0
596.47876	18.0
630.979858	11.0
676.560486	18.0
728.979187	18.0
844.313599	18.0
899.908997	18.0
946.693359	18.0
965.497009	18.0
975.811829	11.0
990.506836	18.0
999.483765	11.0
1015.576172	18.0
1050.283081	11.0
1051.464355	11.0
1097.986572	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211931
PEPMASS=395.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)NCCCCCNC(=O)c2cc(OC)ccc2OC)cc1
INCHI=InChI=1S/C23H26N2O4/c1-4-17-8-10-18(11-9-17)22(26)24-14-6-5-7-15-25-23(27)20-16-19(28-2)12-13-21(20)29-3/h1,8-13,16H,5-7,14-15H2,2-3H3,(H,24,26)(H,25,27)
INCHIAUX=LNLHUFFNSILSHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211931
SCANS=448
105.032951	111.0
107.048119	99.0
109.064507	929.0
122.037155	146.0
124.051094	151.0
125.062485	104.0
135.055222	111.0
137.061249	96.0
144.079025	140.0
150.032471	103.0
151.021393	726.0
164.443039	59.0
164.898529	58.0
164.942902	12.0
164.948959	121.0
165.005447	79.0
165.035706	81.0
165.054962	37196.4375
165.077301	89.384613
165.176971	11.0
165.281952	29.0
165.627411	94.0
165.65976	28.0
165.750732	32.0
165.768936	43.0
165.90242	25.0
165.993469	11.0
166.078461	48.0
166.272827	12.0
166.463257	46.0
166.574722	26.0
167.593857	45.0
167.768768	38.0
168.047577	88.0
168.082184	70.0
173.021027	309.0
177.096069	89.0
186.081741	110.0
186.092255	350.0
235.060013	93.0
250.145248	258.363647
253.137573	175.0
254.142136	62.0
258.109253	164.301331
259.101074	14.0
259.11554	153.0
262.123322	124.0
301.113098	47.0
314.178284	79.0
344.972229	11.0
373.18985	69.0
374.188751	93.0
391.203094	66.0
419.232452	236.981125
420.57486	46.0
421.06781	74.0
421.174744	221.0
421.31601	11.0
438.07547	89.0
438.222351	551.0
438.802277	97.0
438.956909	16.0
439.08197	50.0
439.16095	74.0
439.183716	14330.828125
440.24118	66.0
440.424255	95.0
441.078613	14.0
441.289734	50.0
441.956451	24.0
442.144653	82.0
442.474976	47.0
443.797455	27.0
444.197906	20.0
444.605133	21.0
449.167053	47.0
472.308716	104.0
665.077087	98.0
780.042419	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211932
PEPMASS=417.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)NCCCCCNC(=O)c2cc(OC)ccc2OC)cc1
INCHI=InChI=1S/C23H26N2O4/c1-4-17-8-10-18(11-9-17)22(26)24-14-6-5-7-15-25-23(27)20-16-19(28-2)12-13-21(20)29-3/h1,8-13,16H,5-7,14-15H2,2-3H3,(H,24,26)(H,25,27)
INCHIAUX=LNLHUFFNSILSHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211932
SCANS=449
105.070129	2124.054932
106.08181	55.0
121.029022	1674.0
121.036369	28.0
123.080963	299.0
133.049515	11.0
133.06514	10509.869141
133.087555	78.0
133.720657	13.0
133.835098	49.0
134.637573	47.0
135.170242	52.0
138.052261	93.0
150.05748	98.0
150.092117	96.0
151.11171	77.0
153.015533	76.0
153.068619	197.0
181.064728	3986.496826
181.076218	211.259125
181.083145	37.0
181.83844	21.0
182.559235	13.0
182.930786	47.0
200.383804	13.0
206.118011	75.0
218.151627	363.171234
219.68515	20.0
235.180328	4353.311523
235.192566	90.0
235.37796	44.0
235.43338	78.0
235.963852	42.0
236.190002	179.0
236.253448	11.0
237.304733	27.0
237.573364	12.0
243.110153	59.0
261.163513	286.724152
281.103973	73.0
309.159729	1505.0
309.172729	203.0
310.240387	39.0
354.231232	86.0
355.201752	2580.93335
356.291595	109.0
357.095459	28.0
357.128082	74.0
357.44574	40.0
358.387665	33.0
437.480682	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211933
PEPMASS=406.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(Cl)cn2)c1
INCHI=InChI=1S/C20H24ClN3O4/c1-27-15-7-9-18(28-2)16(12-15)19(25)22-10-4-3-5-11-23-20(26)17-8-6-14(21)13-24-17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=UCYQCUSNYAOUBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211933
SCANS=450
105.070053	2326.42334
115.076057	85.46051
123.081032	362.266144
125.015091	404.776428
133.064819	27758.876953
133.076981	577.559814
151.020981	97.347641
153.010635	5672.874023
153.024155	280.916138
155.006149	944.243042
218.155151	1901.928589
220.156174	86.0
238.099213	1025.460083
240.093369	110.686256
369.17215	647.559326
387.183411	7781.688477
388.762146	25.704292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211934
PEPMASS=428.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(Cl)cn2)c1
INCHI=InChI=1S/C20H24ClN3O4/c1-27-15-7-9-18(28-2)16(12-15)19(25)22-10-4-3-5-11-23-20(26)17-8-6-14(21)13-24-17/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=UCYQCUSNYAOUBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211934
SCANS=451
105.069481	1167.837891
119.085152	1896.872192
154.122284	3540.729248
161.132477	12625.668945
161.143311	424.927887
161.15007	165.316986
171.148804	4606.867676
274.216766	1342.017822
291.243958	1353.760132
341.258423	403.875031
341.268219	100.231316
359.268433	12568.345703
359.294678	128.284073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211935
PEPMASS=405.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCCNC(=O)c2ccc(-c3ccccc3)cc2)nn1C
INCHI=InChI=1S/C24H28N4O2/c1-18-17-22(27-28(18)2)24(30)26-16-8-4-7-15-25-23(29)21-13-11-20(12-14-21)19-9-5-3-6-10-19/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H,25,29)(H,26,30)
INCHIAUX=FZZBDXUTGRJQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211935
SCANS=452
107.086121	2037.762817
112.075981	6765.867676
129.102493	20479.59375
135.116943	3024.350586
281.222931	6459.668945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211936
PEPMASS=443.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_p-hydroxy-benzoic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(O)cc1
INCHI=InChI=1S/C25H25FN2O3/c26-23-17-20(11-14-22(23)18-7-3-1-4-8-18)25(31)28-16-6-2-5-15-27-24(30)19-9-12-21(29)13-10-19/h1,3-4,7-14,17,29H,2,5-6,15-16H2,(H,27,30)(H,28,31)
INCHIAUX=UMYIAPJCKLNLCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211936
SCANS=453
145.02829	716.895264
161.133209	883.689331
177.055603	8141.571289
177.071671	84.437828
291.24408	2811.309082
467.291046	3165.643799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211937
PEPMASS=333.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_2,3-dimethylbutyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCCNC(=O)C(C)C(C)C)cc1
INCHI=InChI=1S/C20H32N2O2/c1-15(2)17(4)20(24)22-13-7-5-6-12-21-19(23)14-18-10-8-16(3)9-11-18/h8-11,15,17H,5-7,12-14H2,1-4H3,(H,21,23)(H,22,24)
INCHIAUX=PKRCODYEMOHHHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211937
SCANS=454
102.055717	1433.365234
112.075493	11019.916016
119.050354	6176.803711
129.102432	35719.46875
129.116425	216.695999
130.085892	705.687988
158.119095	729.190613
175.143692	1598.562622
179.08577	4822.860352
181.065109	7610.350586
181.08905	91.79142
182.070786	491.984955
199.056458	385.084473
199.091888	91288.0625
199.109879	1115.076782
200.703857	21.644207
266.152313	778.173828
355.000519	117.736481
355.147156	238.442062
355.181793	152100.171875
356.680054	13.251502
356.822754	59.996197
383.211151	451.258362
400.178711	84.778969
401.223328	8265.224609
403.141113	67.871246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211938
PEPMASS=421.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_4-tolyacetic-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)Cc2ccc(C)cc2)c1
INCHI=InChI=1S/C23H30N2O4/c1-17-7-9-18(10-8-17)15-22(26)24-13-5-4-6-14-25-23(27)20-16-19(28-2)11-12-21(20)29-3/h7-12,16H,4-6,13-15H2,1-3H3,(H,24,26)(H,25,27)
INCHIAUX=KUNCWYYBVXHRRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211938
SCANS=455
109.044464	187.0
123.056465	390.0
137.024475	15.0
137.039963	7048.0
137.052094	143.0
137.123764	51.0
137.642899	65.0
137.92128	30.0
138.47702	46.0
146.928345	41.0
152.06311	141.0
155.12291	121.0
160.590851	13.0
177.242401	113.0
180.873978	94.0
181.065369	10006.768555
181.171921	59.0
181.798203	25.0
182.041824	42.0
182.07785	90.0
189.897522	11.0
202.195389	32.0
206.124786	114.0
207.78772	15.0
208.141678	280.0
209.134674	64.0
221.142471	156.0
222.130112	318.0
222.707733	13.0
249.881165	11.0
251.101669	94.0
263.070099	13.0
264.383636	39.0
266.151764	903.0
298.128082	11.0
305.473022	11.0
307.518738	13.0
309.157654	326.0
331.169312	11.0
336.93335	11.0
338.087524	13.0
345.275665	78.0
363.726654	13.0
372.162018	113.0
372.219604	48.0
375.225464	159.0
400.703674	12.0
401.200134	273.0
401.228882	55.0
418.201843	82.0
418.212616	105.0
418.291107	97.0
419.136322	111.0
419.18457	49.0
419.21286	7080.714355
419.269958	156.0
419.69278	13.0
419.937347	14.0
420.170654	148.0
420.23996	125.0
420.803589	22.0
421.386932	13.0
422.532257	39.0
429.973999	13.0
484.780243	14.0
487.925232	13.0
493.533722	13.0
506.18869	11.0
598.905457	11.0
625.578613	11.0
733.804321	13.0
795.798584	13.0
821.073364	13.0
1063.230957	11.0
1139.018677	13.0
1177.93396	11.0
1183.395386	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211939
PEPMASS=357.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_4-tolyacetic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCCNC(=O)c2ccccc2F)cc1
INCHI=InChI=1S/C21H25FN2O2/c1-16-9-11-17(12-10-16)15-20(25)23-13-5-2-6-14-24-21(26)18-7-3-4-8-19(18)22/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,23,25)(H,24,26)
INCHIAUX=RSPSMSGTEYMOAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211939
SCANS=456
101.930328	21.0
112.831139	91.0
130.066376	109.0
133.062195	107.0
144.079025	96.0
145.040192	68.0
158.097336	288.0
165.055725	366.0
168.080658	159.0
180.990173	84.0
181.026093	11.0
181.065079	7379.915039
181.662704	64.0
181.6754	25.0
181.891403	22.0
182.894684	11.0
183.077393	83.0
183.09227	23.0
186.091202	3955.040771
186.103165	209.0
186.11174	81.0
186.785126	43.0
266.152039	169.0
266.164032	109.0
267.233612	12.0
270.196808	792.0
271.17627	86.0
271.184021	98.0
271.554016	53.0
274.117126	67.0
279.300446	38.0
283.180359	7691.555664
283.198669	81.0
284.222443	11.0
285.253387	22.0
285.82132	22.0
286.089569	27.0
286.302124	23.0
291.24765	140.0
335.228821	66.0
352.206299	122.0
412.2612	72.0
449.233612	76.0
450.259155	318.669342
466.194916	56.0
467.196442	261.0
467.382568	28.0
468.184235	61.0
468.265167	8197.751953
468.293671	43.0
468.313141	97.0
468.374573	82.0
468.483337	37.0
469.115875	51.0
469.134521	2118.335449
469.163483	80.0
469.212921	1102.238281
469.24173	61.0
469.690918	11.0
470.293762	106.739128
470.361725	64.0
470.426453	42.0
471.315948	33.0
472.035675	46.0
472.452087	42.0
542.331482	11.0
754.536133	120.0
791.056091	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211940
PEPMASS=351.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_2,5-dimethoxybenzoic-acid_cadaverine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)c2ccc(O)cc2)c1
INCHI=InChI=1S/C21H26N2O5/c1-27-17-10-11-19(28-2)18(14-17)21(26)23-13-5-3-4-12-22-20(25)15-6-8-16(24)9-7-15/h6-11,14,24H,3-5,12-13H2,1-2H3,(H,22,25)(H,23,26)
INCHIAUX=UKPYVUOWOWXGRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211940
SCANS=457
105.070389	1365.0
110.904205	56.0
119.644249	16.0
126.014503	12.0
129.102707	305.0
135.685669	12.0
161.133331	2624.974854
169.336792	16.0
171.131882	16.0
171.617111	12.0
238.600891	16.0
245.412582	56.0
263.692017	56.0
315.792236	16.0
317.222839	473.0
331.375122	56.0
335.0448	12.0
335.470428	12.0
347.614349	56.0
360.546539	56.0
381.209076	12.0
384.959412	56.0
390.464111	56.0
440.379578	56.0
472.902802	56.0
476.804413	56.0
481.83844	56.0
500.241577	12.0
528.752869	56.0
534.401855	12.0
536.538818	62.0
563.916992	12.0
577.695374	56.0
589.731567	12.0
595.175293	56.0
613.942688	16.0
623.145447	56.0
630.83783	12.0
657.560669	56.0
675.939697	56.0
677.230652	16.0
690.604065	56.0
692.652771	56.0
704.191589	56.0
710.674866	16.0
756.353455	16.0
760.055298	16.0
789.2901	16.0
803.544312	16.0
811.953979	56.0
812.544861	56.0
818.50116	16.0
830.008362	56.0
927.309265	16.0
957.54895	56.0
991.297852	12.0
1011.755798	12.0
1018.461182	56.0
1058.054565	16.0
1087.064087	12.0
1090.526001	56.0
1138.297852	12.0
1146.855835	56.0
1176.985474	16.0
1180.803467	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211941
PEPMASS=474.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_indole-3-butyric-acid_cadaverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c1
INCHI=InChI=1S/C26H33N3O4/c1-32-20-13-14-24(33-2)22(17-20)26(31)28-16-7-3-6-15-27-25(30)12-8-9-19-18-29-23-11-5-4-10-21(19)23/h4-5,10-11,13-14,17-18,29H,3,6-9,12,15-16H2,1-2H3,(H,27,30)(H,28,31)
INCHIAUX=JYIJMNSMWYKWIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211941
SCANS=458
161.133011	1807.618408
260.94046	837.627869
260.949371	123.8685
274.218414	162.570328
346.03006	407.465454
363.055237	1543.767212
551.175781	5679.090332
551.250732	36.366795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211942
PEPMASS=452.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_indole-3-butyric-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCCNC(=O)CCCc2c[nH]c3ccccc23)c1
INCHI=InChI=1S/C26H33N3O4/c1-32-20-13-14-24(33-2)22(17-20)26(31)28-16-7-3-6-15-27-25(30)12-8-9-19-18-29-23-11-5-4-10-21(19)23/h4-5,10-11,13-14,17-18,29H,3,6-9,12,15-16H2,1-2H3,(H,27,30)(H,28,31)
INCHIAUX=JYIJMNSMWYKWIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211942
SCANS=459
123.052521	118.0
127.053322	103.0
133.064621	314.0
135.116837	242.0
135.6875	33.0
153.069931	139.0
180.996506	99.0
181.06488	12831.525391
181.07634	461.342285
181.719864	30.0
181.859619	48.0
182.096924	96.0
182.334366	14.0
184.256592	39.0
235.18042	67.0
266.153687	1560.613647
266.163635	243.386353
266.174286	74.0
309.160889	157.0
312.177094	21.0
317.222839	140.0
417.475586	75.0
445.229187	393.0
461.260376	106.0
462.847137	20.0
463.237488	9735.833984
463.278839	86.290909
463.309784	61.0
464.531372	27.0
464.605835	12.0
464.903809	27.0
465.147644	33.0
465.293335	81.0
465.324554	142.409088
465.342712	115.08889
465.408508	32.0
466.161011	26.0
466.181366	45.0
466.198303	12.0
467.141541	32.0
467.290894	37.0
469.479919	22.0
479.813416	22.0
737.570129	103.0
1044.194214	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211943
PEPMASS=365.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_3,3-dimethyl-acrylic-acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCCNC(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C23H28N2O2/c1-18(2)17-22(26)24-15-7-4-8-16-25-23(27)21-13-11-20(12-14-21)19-9-5-3-6-10-19/h3,5-6,9-14,17H,4,7-8,15-16H2,1-2H3,(H,24,26)(H,25,27)
INCHIAUX=CEWQQKMESXJMBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211943
SCANS=460
101.521637	149.0
103.057671	72.0
105.07	2185.0
105.077065	376.0
111.819092	135.0
114.090866	100.0
119.054016	92.0
119.084961	1766.0
121.808243	86.0
125.015717	965.336365
127.366867	97.0
132.367401	132.0
134.089584	107.0
135.115646	629.0
143.027115	73.0
145.034515	104.0
148.351974	149.0
148.591202	109.0
151.020996	141.0
152.996109	125.0
153.010361	54873.523438
153.026413	533.67688
153.030151	341.32312
153.79364	104.0
153.846237	129.0
153.930008	79.0
154.843613	100.0
155.006271	6173.0
156.78421	75.0
158.861969	131.0
161.074997	91.0
161.132477	46329.425781
161.149353	366.616425
161.529663	90.0
162.14505	96.0
162.769623	78.0
170.035889	180.0
172.035034	204.0
182.039703	194.0
190.165543	178.0
200.101547	233.0
204.38768	106.0
217.792023	113.0
229.19516	98.0
237.115845	249.0
238.07959	99.0
238.099915	5529.571777
238.111084	182.0
239.099167	535.94812
254.150604	209.973099
254.161819	182.026901
255.1259	19745.931641
255.157181	155.0
256.156647	69.0
257.150543	117.0
265.108521	284.0
265.129852	82.0
267.116028	198.0
273.234711	236.0
274.158722	71.0
274.216583	6144.559082
275.194702	99.0
282.158264	114.0
286.363251	75.0
346.493713	87.0
361.907745	111.0
367.935242	117.0
368.752136	100.0
371.196198	992.177063
385.242981	78.0
385.283051	90.0
396.231781	142.73967
415.249969	101.0
424.241821	107.0
425.235138	2212.218262
427.625824	87.0
442.258301	191.046509
442.289978	115.0
442.785583	99.0
443.000427	117.0
443.182251	77.0
443.212036	90.0
443.245605	60817.0
443.264954	439.0
443.553223	84.0
444.222229	165.0
444.279053	148.0
444.975189	80.0
445.110016	82.0
445.15506	88.0
445.218475	269.370117
445.282623	36455.585938
445.722076	109.247421
445.988708	98.416664
446.264099	185.0
446.303528	111.0
447.070007	82.0
447.368073	72.0
452.772491	223.0
486.871155	69.0
712.254211	81.0
750.284058	106.0
752.656311	96.0
755.459656	126.0
776.322693	115.0
789.722595	94.0
804.421631	122.0
810.880249	107.0
814.000549	114.0
839.719727	112.0
943.825073	115.0
951.672485	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211944
PEPMASS=347.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dimethylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCCCC(=O)O)C2)c1
INCHI=InChI=1S/C19H26N2O4/c1-13-9-14(2)11-16(10-13)19(25)21-8-4-5-15(12-21)18(24)20-7-3-6-17(22)23/h9-11,15H,3-8,12H2,1-2H3,(H,20,24)(H,22,23)
INCHIAUX=ZMIYFAGLXMVQGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211944
SCANS=461
105.069443	2498.680176
129.071014	173.495682
131.084961	317.065979
143.085205	655.10199
157.090195	249.305069
158.095581	886.798096
169.096085	98.150284
170.096008	329.955414
197.119263	107.154724
226.125381	158.07608
244.132034	679.769836
347.16745	80.889038
347.196625	13126.03418
348.184448	247.721451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211945
PEPMASS=346.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_salicylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N(CCCC(=O)O)C(=O)c2ccccc2O)nn1C
INCHI=InChI=1S/C17H19N3O5/c1-11-10-13(18-19(11)2)17(25)20(9-5-8-15(22)23)16(24)12-6-3-4-7-14(12)21/h3-4,6-7,10,21H,5,8-9H2,1-2H3,(H,22,23)
INCHIAUX=LNQAPRDQPVSFFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211945
SCANS=462
104.070419	117.673569
116.070389	2355.976074
116.089157	40.979038
129.030472	23.655525
146.060898	176.822693
157.02916	250.014709
174.054428	68.057846
197.074814	88.805771
201.071884	141.701416
214.088364	139.369904
218.13768	230.525131
242.081482	168.123215
260.091614	401.259766
282.131012	283.329712
346.144562	4369.04248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211946
PEPMASS=489.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(CN(C(=O)OC(C)(C)C)C(=O)c1cccc(-n2cnnn2)c1)C(=O)NCCCC(=O)O
INCHI=InChI=1S/C23H32N6O6/c1-5-8-17(20(32)24-12-7-11-19(30)31)14-28(22(34)35-23(2,3)4)21(33)16-9-6-10-18(13-16)29-15-25-26-27-29/h6,9-10,13,15,17H,5,7-8,11-12,14H2,1-4H3,(H,24,32)(H,30,31)
INCHIAUX=UWJIYZNOJNMJJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211946
SCANS=463
104.07164	240.637421
111.07933	107.307449
117.044495	59.68203
119.058937	67.844025
135.055634	77.999733
145.039749	3646.973877
146.033997	64.470901
214.144012	145.458176
230.09375	401.810181
232.052505	20.033741
232.154785	300.170776
358.174744	189.297379
461.237274	422.169922
461.245789	85.826416
489.246033	573.378357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211947
PEPMASS=344.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_4-ethyl-benzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2ccoc2C)cc1
INCHI=InChI=1S/C19H21NO5/c1-3-14-6-8-15(9-7-14)18(23)20(11-4-5-17(21)22)19(24)16-10-12-25-13(16)2/h6-10,12H,3-5,11H2,1-2H3,(H,21,22)
INCHIAUX=RSDVDXBQNPGVTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211947
SCANS=464
151.019287	53.724655
274.104401	808.994141
344.147003	1665.876343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211948
PEPMASS=381.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisic-acid_1H-indole-2-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc3ccccc3[nH]2)cc1
INCHI=InChI=1S/C21H20N2O5/c1-28-16-10-8-14(9-11-16)20(26)23(12-4-7-19(24)25)21(27)18-13-15-5-2-3-6-17(15)22-18/h2-3,5-6,8-11,13,22H,4,7,12H2,1H3,(H,24,25)
INCHIAUX=AGZCLIWIARJBMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211948
SCANS=465
102.127937	412.106781
102.131882	22.754265
211.060593	20.159285
268.096008	29.242319
280.096161	115.115211
294.076019	26.153584
295.105225	10.978345
295.11142	111.212502
295.193146	24.791754
296.090424	50.322849
296.104889	18.769018
345.122894	27.370367
346.106293	29.565449
381.14444	5944.52002
381.181061	36.68502
382.16687	47.66547
382.17691	18.366373
383.141144	20.975622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211949
PEPMASS=336.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_2,5-dimethoxybenzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N(CCCC(=O)O)C(=O)C2CC2)c1
INCHI=InChI=1S/C17H21NO6/c1-23-12-7-8-14(24-2)13(10-12)17(22)18(9-3-4-15(19)20)16(21)11-5-6-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20)
INCHIAUX=FBQXXXZLLBYSCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211949
SCANS=466
102.127541	103.030754
105.069458	145.471802
107.049202	6623.723145
107.060081	63.165543
107.063736	24.69171
107.126373	14.303259
110.071922	27.010395
112.075935	3570.201172
114.054466	117.995911
116.06945	32.189301
121.028252	132.899765
124.076248	62.067894
129.103409	70.970535
130.086243	1093.67688
130.093903	46.362705
131.046082	13.479837
132.970673	27.828569
133.022964	42.201584
133.065491	468.809082
133.075531	26.797993
135.039398	97.939644
135.043762	132.026672
135.081558	75.676315
135.088135	30.665627
138.055252	1906.852295
138.064743	26.635511
139.042969	10.349151
139.072159	33.170673
143.047882	70.069885
146.357834	18.926647
149.060867	20.72933
156.065689	495.847961
156.073349	27.74711
159.067932	84.27494
161.018295	66.044479
161.059174	240.898361
172.072723	35.171055
173.077927	30.379526
179.028198	111.833153
179.070694	234.935974
197.039886	58.469734
200.10672	26.955427
205.00946	79.172791
206.116333	25.573624
207.064896	56.322277
219.122879	34.43959
220.056458	108.45208
220.129807	39.353355
223.018097	32.213974
228.103409	40.495022
250.106491	100.663918
264.118073	51.909725
264.124695	320.121002
264.179474	16.373543
265.187286	37.180103
267.006927	46.611633
274.144073	29.933706
290.102814	60.104038
290.107086	29.187122
292.149902	28.731333
292.156616	60.401077
295.040649	325.744171
308.114716	135.010498
313.051086	219.428391
318.125366	45.420982
318.136017	361.832092
336.04422	19.674938
336.12674	29.257931
336.144226	8967.15625
336.164154	127.683052
336.181427	20.248932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211950
PEPMASS=384.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_3,5-dimethyl-benzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)cc(C)c2)c(C)c1
INCHI=InChI=1S/C22H25NO5/c1-14-10-15(2)12-17(11-14)21(26)23(9-5-6-20(24)25)22(27)19-8-7-18(28-4)13-16(19)3/h7-8,10-13H,5-6,9H2,1-4H3,(H,24,25)
INCHIAUX=HJSVELWEIVXRIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211950
SCANS=467
104.070633	315.975189
111.079567	133.207733
125.041199	48.357971
153.034653	3130.490479
153.043335	125.619133
214.144669	1113.436035
215.154694	105.249214
281.090973	128.913193
282.064117	42.483795
366.161713	50.879417
384.181305	88.31115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211951
PEPMASS=350.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_3,5-dimethylbenzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)N(CCCC(=O)O)C(=O)CCCCCO)c1
INCHI=InChI=1S/C19H27NO5/c1-14-11-15(2)13-16(12-14)19(25)20(9-6-8-18(23)24)17(22)7-4-3-5-10-21/h11-13,21H,3-10H2,1-2H3,(H,23,24)
INCHIAUX=BWNSJQVMPUZCAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211951
SCANS=468
104.070946	663.948364
115.075745	145.757095
153.008911	47.701977
182.118027	110.803627
200.128189	2378.173584
200.138626	16.835329
206.954025	15.51847
218.138092	726.763611
349.197632	21.431185
350.199463	37.495781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211952
PEPMASS=449.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-dimethyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCC(C)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C)c(C)c1
INCHI=InChI=1S/C24H36N2O6/c1-16-11-12-19(18(3)15-16)22(30)26(23(31)32-24(4,5)6)14-8-9-17(2)21(29)25-13-7-10-20(27)28/h11-12,15,17H,7-10,13-14H2,1-6H3,(H,25,29)(H,27,28)
INCHIAUX=IECSGDFLOAGZCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211952
SCANS=469
104.070366	51.062737
105.069916	155.713913
133.064636	4507.010742
133.072922	56.758385
174.050842	18.901955
196.133286	27.87743
214.145798	65.262413
218.117157	116.223518
232.155029	165.641281
244.108353	171.191193
246.111969	43.959709
248.088104	92.0784
346.203979	102.072548
431.249634	86.588242
431.259003	45.301895
449.152069	136.86702
449.160248	22.834084
449.240143	46.823822
449.265411	1775.733276
449.312439	20.12302
450.272064	255.200897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211953
PEPMASS=181.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211953
SCANS=470
105.069656	195.732773
107.08535	1681.046875
120.953056	130.613602
121.101822	73.287247
122.949081	104.284409
133.101288	681.482483
135.117325	4319.843262
135.132584	10.723884
138.964279	262.085785
140.958694	89.901306
151.112335	26.168573
161.096573	62.136051
161.099716	133.657516
179.105835	134.508713
181.12207	10992.521484
738.030334	114.85141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211954
PEPMASS=217.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211954
SCANS=471
100.074989	32.257339
105.045135	39.085888
117.069107	49.867161
126.046936	25.610672
127.055161	1570.9375
145.062759	42.243279
151.054077	705.424988
151.861343	1046.256226
152.062134	9062.504883
152.071594	126.858368
152.078842	542.565002
152.706558	11.292721
152.769287	1299.25708
153.06015	42.587761
153.069473	13984.394531
153.076645	1797.659424
153.082764	99.551292
155.060028	92.855339
166.795502	49.684124
170.047607	22.57645
170.052872	1342.596802
171.059906	2411.915283
173.076462	424.616211
179.059647	1367.334595
188.859863	47.220268
199.055145	1593.480835
199.063812	44.589443
217.064285	346.676483
217.070099	36.129803
217.079697	32.716774
1019.60321	123.916985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211955
PEPMASS=364.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N(CCCC(=O)O)C(=O)CCCCCO)cc1
INCHI=InChI=1S/C20H29NO5/c1-16-8-10-17(11-9-16)12-13-19(24)21(14-5-7-20(25)26)18(23)6-3-2-4-15-22/h8-11,22H,2-7,12-15H2,1H3,(H,25,26)
INCHIAUX=NAAHZQWKAMSVHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211955
SCANS=472
104.070351	104.410713
105.069962	500.583618
105.078545	51.438061
133.064682	7424.399902
133.077148	97.844917
187.10556	39.735806
214.145203	358.65506
364.211456	216.947418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211956
PEPMASS=469.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)N(CC(CCC)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C
INCHI=InChI=1S/C25H44N2O6/c1-6-8-9-10-11-12-13-16-21(28)27(24(32)33-25(3,4)5)19-20(15-7-2)23(31)26-18-14-17-22(29)30/h6,20H,1,7-19H2,2-5H3,(H,26,31)(H,29,30)
INCHIAUX=NGZKPZOWOCFBEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211956
SCANS=473
104.070076	230.291992
111.080063	69.355171
135.115799	79.560638
214.144028	398.158478
232.15657	176.454941
299.198456	96.989075
317.208374	119.782211
366.263519	121.92588
451.315735	218.479507
469.327148	2117.71875
469.348816	59.425636
469.366119	37.784004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211957
PEPMASS=464.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)N(CCCC(=O)O)C(=O)CCCCCO
INCHI=InChI=1S/C25H37NO7/c1-18(11-12-25(33)19(2)16-20(28)17-24(25,3)4)15-22(30)26(13-8-10-23(31)32)21(29)9-6-5-7-14-27/h11-12,15-16,27,33H,5-10,13-14,17H2,1-4H3,(H,31,32)/b12-11?,18-15-
INCHIAUX=LRRQTVKVMWSNLY-YQXNEZMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211957
SCANS=474
101.445442	159.0
104.070763	477.0
104.992477	121.0
105.714684	46.0
115.075829	477.0
115.092674	105.0
118.618912	37.0
142.613998	13.0
162.707291	13.0
182.117889	112.0
200.126633	805.0
202.41861	13.0
208.694153	13.0
217.157318	76.0
218.138992	756.0
223.073456	81.0
228.188065	11.0
247.133011	151.0
290.894104	13.0
296.176208	80.0
332.205048	110.0
332.213379	113.0
338.411133	13.0
362.146851	139.0
362.912384	13.0
371.41098	13.0
403.311005	71.0
406.154755	121.0
428.109772	150.0
428.220276	90.0
428.737183	13.0
431.238403	13.0
459.555023	13.0
464.111572	30.0
464.169098	43.0
464.264801	668.0
465.103485	108.0
465.252533	89.0
465.367737	31.0
466.169617	164.0
467.355286	100.0
467.480927	13.0
469.765686	13.0
481.700439	13.0
489.119293	13.0
500.691223	13.0
524.485474	13.0
546.817627	13.0
549.111816	13.0
644.879456	13.0
665.040466	13.0
717.271423	13.0
753.711914	13.0
807.555786	13.0
855.999695	13.0
924.250122	13.0
954.343201	13.0
974.006348	13.0
975.830566	13.0
1070.432129	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211958
PEPMASS=387.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methoxyquinoline-4-carboxylic-acid_2,3-dimethylbutyric-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N(CCCC(=O)O)C(=O)C(C)C(C)C)c2ccccc2n1
INCHI=InChI=1S/C21H26N2O5/c1-13(2)14(3)20(26)23(11-7-10-19(24)25)21(27)16-12-18(28-4)22-17-9-6-5-8-15(16)17/h5-6,8-9,12-14H,7,10-11H2,1-4H3,(H,24,25)
INCHIAUX=KQQDUALLAWJXFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211958
SCANS=475
101.059448	226.0
101.072464	165.0
104.707825	11.0
105.06813	125.0
123.081924	120.0
123.893494	13.0
131.085556	113.0
133.076477	35.0
133.1689	80.0
147.115143	158.0
161.499496	13.0
162.166824	13.0
175.015701	2171.248535
181.019516	170.0
224.513733	50.0
227.043579	92.0
230.206772	109.0
231.077377	142.0
239.222366	13.0
250.089813	143.0
268.827911	13.0
275.069794	96.0
276.050079	27.0
277.217743	92.0
279.374084	13.0
327.063599	90.0
329.508057	113.0
331.130859	3717.130371
331.140594	481.424408
331.148315	139.440903
332.505524	32.0
341.239807	125.0
341.248505	116.0
363.882446	13.0
387.192627	2195.723633
387.243103	82.0
387.275635	270.0
388.783783	65.0
389.307312	73.0
389.573883	89.0
397.847748	13.0
453.929413	15.0
469.997192	13.0
477.998535	13.0
526.717957	13.0
583.523499	13.0
606.509155	13.0
628.095276	13.0
638.148743	13.0
642.616089	13.0
652.367371	13.0
708.615906	13.0
740.541321	13.0
791.532837	13.0
832.83374	13.0
850.256287	13.0
910.170776	13.0
948.645874	13.0
963.506104	13.0
984.898621	13.0
1029.476562	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211959
PEPMASS=399.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclohexanecarboxylic-acid_2-methoxyquinoline-4-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N(CCCC(=O)O)C(=O)C2CCCCC2)c2ccccc2n1
INCHI=InChI=1S/C22H26N2O5/c1-29-19-14-17(16-10-5-6-11-18(16)23-19)22(28)24(13-7-12-20(25)26)21(27)15-8-3-2-4-9-15/h5-6,10-11,14-15H,2-4,7-9,12-13H2,1H3,(H,25,26)
INCHIAUX=FKLXPLHGIFUXJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211959
SCANS=476
105.035934	106.0
119.084641	212.0
125.17646	13.0
140.029968	12.0
155.107086	167.0
160.077545	164.0
162.979858	13.0
167.193314	13.0
174.128036	564.0
178.574509	13.0
179.129013	13.0
191.432739	13.0
198.073395	336.0
202.121765	295.0
213.210754	13.0
224.102463	510.0
232.131454	106.0
232.15538	57.0
240.73085	13.0
248.651306	13.0
262.092896	13.0
288.061584	13.0
340.935242	13.0
342.011993	46.0
343.157349	129.0
369.077942	13.0
398.976318	66.0
399.188782	4694.307129
399.246155	85.0
399.271271	271.0
399.2901	84.0
399.362274	27.0
400.128479	98.0
401.250854	164.0
401.286438	333.0
402.507111	14.0
421.986694	13.0
437.641541	12.0
440.524506	13.0
483.052643	13.0
495.335663	12.0
500.705261	11.0
516.388	12.0
527.612244	12.0
538.592651	12.0
618.52771	13.0
795.656433	13.0
808.555847	12.0
901.265747	13.0
922.856445	12.0
952.480957	12.0
1125.235107	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211960
PEPMASS=264.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclohexanecarboxylic-acid_formic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCCC(=O)O)C(=O)C1CCCCC1
INCHI=InChI=1S/C12H19NO4/c14-9-13(8-4-7-11(15)16)12(17)10-5-2-1-3-6-10/h9-10H,1-8H2,(H,15,16)
INCHIAUX=AVUYWCXRVONEFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211960
SCANS=477
101.037727	138.94487
103.054573	918.279419
105.032417	163.680054
106.041061	1321.516968
106.046227	210.739777
117.033363	32838.996094
117.044136	320.814911
117.053299	34.249489
117.684166	14.607265
117.737907	30.600277
117.865082	10.581984
119.049156	262.142975
121.063873	314.875519
122.068176	69.007454
124.05101	65.31456
129.046097	183.323959
134.036194	4256.443359
134.050369	42.436054
145.016678	66.248711
145.028564	39175.921875
145.041443	381.603821
145.052567	56.141411
145.771469	62.356541
145.794678	47.311043
145.936218	21.923018
147.045151	105.858978
149.050858	120.782867
149.059967	12064.69043
149.073242	263.447876
150.076309	117.811028
162.029068	343.69635
163.035492	86.412689
163.041061	170.268433
177.054749	70813.453125
177.070862	529.484253
177.382278	46.067268
177.441788	36.445019
177.84375	28.431284
178.184738	27.300499
280.115967	585.458984
280.158142	64.378067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211961
PEPMASS=280.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCC(=O)O)ccc1O
INCHI=InChI=1S/C14H17NO5/c1-20-12-9-10(4-6-11(12)16)5-7-13(17)15-8-2-3-14(18)19/h4-7,9,16H,2-3,8H2,1H3,(H,15,17)(H,18,19)
INCHIAUX=WVNLMVNWRMPCSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211961
SCANS=478
104.071205	7448.338379
109.032173	111.953766
109.063477	9130.348633
110.98732	74.790283
112.038177	3365.676758
126.09082	64.394211
194.117828	281.6008
212.12735	7324.508301
212.146164	35.396732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211962
PEPMASS=307.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromobenzoic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)c1ccccc1Br
INCHI=InChI=1S/C11H12BrNO3/c12-9-5-2-1-4-8(9)11(16)13-7-3-6-10(14)15/h1-2,4-5H,3,6-7H2,(H,13,16)(H,14,15)
INCHIAUX=LLOGLEXDBSSONQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211962
SCANS=479
138.052917	5861.963379
212.088745	3370.829102
1052.400513	306.185303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211963
PEPMASS=360.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_4-acetyl-butyric-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N(CCCC(=O)O)C(=O)c1ccccc1F
INCHI=InChI=1S/C17H20FNO5/c1-12(20)6-4-9-15(21)19(11-5-10-16(22)23)17(24)13-7-2-3-8-14(13)18/h2-3,7-8H,4-6,9-11H2,1H3,(H,22,23)
INCHIAUX=NLAGDZLWYBBJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211963
SCANS=480
104.025826	4808.349609
104.03363	43.478359
105.049202	20.411926
162.091568	494.238281
183.93396	11.653543
202.921051	16.321161
202.934738	29467.820312
202.949142	731.742065
203.724258	16.079285
203.941284	178.497162
204.003174	11.853332
220.945679	190.017731
221.949539	49.108665
229.923462	27.691576
230.718277	19.942102
230.823532	14.555184
230.849976	43.94104
230.893585	16.277626
230.89946	28.420771
230.916122	102.343956
230.929688	151840.75
230.948257	2375.812988
230.960388	344.496765
230.969421	46.949074
230.981888	23.552059
231.065582	20.988661
231.152527	24.114666
231.177795	19.209
231.370438	43.254295
231.380219	61.009434
231.759583	41.036953
231.779831	10.73046
231.817398	193.421356
231.886032	16.468277
231.980728	28.206661
231.998276	19.624662
232.023758	25.34877
232.161118	11.11983
232.189743	31.656149
232.224869	25.164001
232.352753	20.496063
232.364761	10.352834
232.404327	19.042961
232.477341	17.518412
232.509064	16.575409
232.565475	21.645494
232.886978	12.204239
232.932297	22.871662
232.94165	28.771688
233.057236	153.853607
233.295364	339.119385
234.088837	191.564072
315.982758	321.497437
333.982483	128.949539
333.993317	2438.076904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211964
PEPMASS=243.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)c1ccc(Cl)cn1
INCHI=InChI=1S/C10H11ClN2O3/c11-7-3-4-8(13-6-7)10(16)12-5-1-2-9(14)15/h3-4,6H,1-2,5H2,(H,12,16)(H,14,15)
INCHIAUX=OQXHRUDIOHFJDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211964
SCANS=481
103.054329	8085.745117
104.026512	82.508934
105.069641	233684.0
105.081146	2665.857666
105.582214	19.90802
106.025063	26.123148
106.574005	34.461422
123.080231	991.9198
133.064713	266605.1875
133.072525	6821.202148
133.076935	4533.806641
133.09053	165.828583
133.128387	599.803894
133.136276	57.322689
133.84436	57.599392
133.946365	48.599392
134.908524	33.569744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211965
PEPMASS=312.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_6-hydroxy-hexanoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCN(C(=O)CCCCCO)C(=O)c1ccco1
INCHI=InChI=1S/C15H21NO6/c17-10-3-1-2-7-13(18)16(9-4-8-14(19)20)15(21)12-6-5-11-22-12/h5-6,11,17H,1-4,7-10H2,(H,19,20)
INCHIAUX=JMTZSXXCRZEHGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211965
SCANS=482
102.055405	152.929947
105.033882	56.669498
106.041321	2821.495361
106.051613	30.648634
107.049126	109.675682
107.059418	42.751316
108.057816	111.51107
109.065933	31.200748
110.751854	24.750103
112.037453	30.7819
121.051704	54.403595
123.935715	30.003166
124.035233	46.177696
124.043884	31.374882
124.051712	11844.297852
124.062828	108.913696
124.067535	83.238136
124.114685	19.950089
134.036026	466.891235
134.05751	45.242886
135.043961	2663.783936
135.053314	45.193153
135.057632	39.153896
150.056488	38.787086
151.062103	115.432953
164.069168	92.439758
165.07785	31.747881
176.071976	25.631313
178.086197	70.466278
179.091171	21.45085
189.928162	31.657352
192.101654	32.688004
202.934906	2947.855225
202.944962	139.459641
202.95108	96.648972
204.951309	393.470062
204.963013	65.803917
217.92215	4352.557129
217.934509	64.456284
217.945877	25.148367
220.945786	225.08313
230.940933	553.151245
232.945526	10787.817383
232.959381	388.99585
232.965317	51.967503
233.961975	29.986217
237.096939	86.237968
250.956589	397.609222
250.97049	67.931808
251.960541	29.630358
260.579681	18.684464
260.684753	22.793655
260.691254	17.184933
260.760803	21.829304
260.785339	20.904619
260.805511	25.613613
260.887329	55.275116
260.908325	52.768818
260.917175	58.356609
260.922241	90.966576
260.940887	125747.148438
260.950989	238.404037
260.960205	1855.514526
260.974335	26.202818
260.986877	16.21336
260.995636	397.263092
261.040222	19.415583
261.357452	15.648222
261.410431	67.443642
261.420746	84.513222
261.432251	13.679861
261.493195	18.317932
261.564301	14.368903
261.644257	12.424079
261.696411	14.367364
261.711639	13.349516
261.743347	16.131468
261.929047	61.437408
261.969116	110.468925
261.99884	16.333267
262.111542	24.048128
262.156494	15.027443
262.179016	23.217335
262.194641	21.696043
262.239685	15.331518
262.288483	17.403498
262.297913	13.83859
262.318848	14.312563
262.360107	14.762448
262.527222	19.75429
262.538391	16.228426
262.611877	12.25244
262.714203	29.220673
262.730469	27.972471
262.772247	18.668221
262.824402	22.157471
263.009735	16.660198
263.029449	15.052476
263.069153	15.935824
265.271912	12.246059
278.951599	35.926033
345.990906	225.590469
345.998047	132.886215
346.998291	87.064507
364.003876	4272.518066
364.029175	24.660332
364.035278	20.810987
461.60437	39.647781
989.972107	122.132385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211966
PEPMASS=364.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NCCCC(=O)O)c1
INCHI=InChI=1S/C12H14INO4/c1-18-8-4-5-10(13)9(7-8)12(17)14-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,14,17)(H,15,16)
INCHIAUX=NGMHIWMVCXENLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211966
SCANS=483
109.979408	673.722717
145.956696	1196.865601
147.95401	277.589294
155.007355	168.884476
173.951279	1888.104614
175.948273	352.225098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211967
PEPMASS=344.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)n(C)n2)cc1
INCHI=InChI=1S/C18H21N3O4/c1-12-6-8-14(9-7-12)17(24)21(10-4-5-16(22)23)18(25)15-11-13(2)20(3)19-15/h6-9,11H,4-5,10H2,1-3H3,(H,22,23)
INCHIAUX=IKWHKCKMTLBCHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211967
SCANS=484
100.999634	60.779182
108.401871	26.978231
111.062813	45.443066
112.075226	63.052254
118.041153	119.158508
124.943924	38.747368
124.952324	51.463047
124.957657	20.085709
124.979088	56.69347
124.988213	143.510971
125.003098	175.53743
125.014992	148362.296875
125.029877	4471.109375
125.175392	86.101273
125.212372	112.078331
125.339188	23.55414
125.346046	14.280823
125.628708	27.043159
125.641663	25.232897
125.694618	295.74588
125.707314	11.391382
125.7658	13.302852
125.840073	11.12485
125.865242	98.302254
125.902977	10.00222
125.973	40.592335
125.992455	27.058884
126.048492	19.422806
126.128937	37.987114
126.206413	13.241869
126.303604	10.601137
126.696625	17.070415
126.790535	15.228087
126.912582	26.305851
126.932762	11.995049
127.012604	10565.347656
127.026695	73.142906
127.165031	33.486942
127.698334	28.153929
129.102295	338.075562
140.106232	448.99649
140.112488	42.626633
141.00766	1040.052612
141.012085	90.476669
141.109131	30.674509
143.026306	2665.856445
145.022995	51.521214
152.960022	35.146313
152.974564	13.640558
152.995651	82.050148
153.009918	281480.25
153.021896	9215.625
153.037231	30.324718
153.096771	29.028397
153.114609	15.28108
153.13739	12.640951
153.236877	13.682545
153.368988	37.300991
153.376587	23.074799
153.468628	14.116158
153.538452	10.362011
153.613159	17.978897
153.621292	24.439472
153.643524	21.03179
153.661133	23.118996
153.700897	11.224139
153.763107	126.372826
153.786499	16.627024
153.834671	17.577587
153.852585	41.106091
153.873199	206.28743
153.902344	25.222698
153.931351	33.833981
153.954178	14.094025
153.979401	10.701772
154.038712	1079.223633
154.138412	21.490715
154.166763	11.968678
154.192856	32.454239
154.207123	48.743275
154.223923	16.675785
154.486694	29.953051
154.501129	26.82254
154.515747	14.74282
154.563599	21.833828
154.710526	16.273537
154.735626	167.375488
154.784515	18.957384
154.962372	20.701876
154.993698	14.971441
155.007019	12831.704102
155.01741	422.89682
155.147873	22.814657
156.249969	13.426897
168.057526	48.492603
185.165405	234.439178
238.061401	45.713329
255.131958	824.322693
256.072113	157.829575
256.132629	56.940838
256.137604	57.369732
256.201996	83.398232
518.846436	73.577477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211968
PEPMASS=366.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCC(=O)O)C(=O)c2cc(C)n(C)n2)cc1
INCHI=InChI=1S/C18H21N3O4/c1-12-6-8-14(9-7-12)17(24)21(10-4-5-16(22)23)18(25)15-11-13(2)20(3)19-15/h6-9,11H,4-5,10H2,1-3H3,(H,22,23)
INCHIAUX=IKWHKCKMTLBCHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211968
SCANS=485
104.070992	430.334686
111.080124	103.503082
168.102219	559.599121
198.072388	296.978241
214.144913	738.348694
232.154449	397.717682
296.184784	78.95002
355.139343	32.243736
381.236145	378.830505
399.24823	2821.348389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211969
PEPMASS=278.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCCC(=O)O
INCHI=InChI=1S/C12H14ClNO3/c1-8-7-9(13)4-5-10(8)12(17)14-6-2-3-11(15)16/h4-5,7H,2-3,6H2,1H3,(H,14,17)(H,15,16)
INCHIAUX=WFEQVRKUXUKFIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211969
SCANS=486
101.038582	1351.412476
101.047661	92.922073
102.034264	39.407814
102.040779	51.151817
110.058739	30.450245
112.077065	228.733276
119.048607	218.117508
126.498764	29.436014
127.898758	33.334984
127.938515	37.476944
127.946632	50.35659
127.96019	101.408119
127.970482	52.986732
127.978409	123.482407
127.987694	149.624573
127.99485	241.723953
128.00975	110.454216
128.0159	163.121063
128.022537	152.508652
128.031738	224.018356
128.038162	212.448578
128.049469	322231.125
128.062698	7128.133789
128.071213	395.552399
128.145447	50.67429
128.155289	28.699537
128.166122	43.498768
128.23053	42.795036
128.237381	83.363174
128.377731	160.286469
128.384369	181.233261
128.429459	56.002674
128.506302	32.239922
128.513474	48.021622
128.601334	122.975273
128.612549	59.142597
128.656357	42.592667
128.671692	81.326126
128.710739	38.784721
128.750137	81.167839
128.761703	54.484516
128.785645	59.284725
128.803864	73.149162
128.878601	83.311844
128.971985	68.410881
128.987488	54.048149
129.018051	60.797672
129.026138	30.524019
129.045258	1606.585815
129.06781	190.354324
129.078827	35.869648
129.102524	64.008186
129.185196	46.434109
129.251343	76.569954
129.264954	62.943573
129.272675	29.522589
129.334717	40.462509
129.385437	37.495682
129.411392	58.499653
129.502167	28.574202
129.595459	34.209518
129.680954	34.274731
129.926102	48.093315
130.051605	186.75528
130.055862	116.077278
130.119064	33.815205
130.220947	99.47226
146.045746	320.163635
146.059998	56707.863281
146.070099	205.688477
146.074722	493.790192
146.083908	618.894043
147.055283	509.953247
147.070831	360.967834
147.076691	35.934399
147.092926	38.154411
147.335098	52.797104
155.06044	14564.373047
155.072449	2016.233276
155.079071	156.044662
156.007736	35.575607
156.044312	45494.332031
156.054596	549.573975
156.123474	34.758377
156.721115	33.353897
157.931274	32.807892
173.071793	257.065613
174.055115	10951.395508
174.063538	70.146744
174.077087	60.871941
174.903	47.500412
175.050446	186.519623
175.060745	216.949875
185.070511	68.758049
197.107651	222.55719
197.129242	84.324783
213.101608	264.987183
215.138443	146.327438
223.109695	252.908981
241.097015	32158.580078
241.113297	130.50621
241.117935	215.916946
241.754456	88.316269
242.110992	87.333542
242.195175	54.038097
259.108032	16283.011719
259.118347	45.770908
259.129761	68.489182
260.128571	77.112991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211970
PEPMASS=421.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-2-methyl-2-butenoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(CC(CCC)C(=O)NCCCC(=O)O)C(=O)OC(C)(C)C
INCHI=InChI=1S/C20H34N2O6/c1-7-10-15(17(25)21-12-9-11-16(23)24)13-22(18(26)14(3)8-2)19(27)28-20(4,5)6/h8,15H,7,9-13H2,1-6H3,(H,21,25)(H,23,24)/b14-8+
INCHIAUX=JGMGXCMMVICFLT-RIYZIHGNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211970
SCANS=487
101.020294	750.08197
125.019958	44.274303
129.015076	53.324177
130.053253	36.282967
141.970154	21.354458
143.029968	1941.197144
144.765625	29.04265
144.999054	29.004108
145.007797	43.827366
145.01535	389.795105
145.025665	97419.492188
145.039185	1242.355591
145.04541	119.349655
145.057724	70.441795
145.375839	26.317936
145.890137	22.734306
145.933151	16.892691
146.051254	21.999187
146.268829	32.806744
146.284668	61.156792
146.990982	30.52203
163.035919	8220.439453
163.051224	124.462845
163.064499	223.232056
172.718094	20.317636
172.730469	19.9786
172.795578	80.047554
172.806091	36.220261
172.849274	19.991943
172.856506	44.130459
172.881821	18.4576
172.899216	17.652721
172.908737	20.31089
172.924225	39.276371
172.933533	27.736139
172.946671	42.606117
172.955582	20.284826
172.963058	41.255798
172.975632	885.000977
172.984863	44.687725
172.99382	514.852844
173.004303	1110.002808
173.020935	327071.28125
173.031174	33983.792969
173.044785	44.917709
173.054504	22.212824
173.07962	237.207291
173.099548	24.447113
173.176498	105.598663
173.267517	20.565573
173.402939	137.527298
173.411133	112.135925
173.504791	18.908646
173.536804	19.152061
173.554428	23.010757
173.690628	96.949402
173.698883	18.457195
173.739899	189.601776
173.766174	25.870039
173.824829	23.448034
173.86879	26.718229
173.88092	108.955582
173.889557	15.702277
173.89798	20.110901
173.909821	19.248201
173.93428	15.340316
173.953461	30.997114
173.968979	24.074848
173.978638	23.962189
173.990585	31.503199
173.999252	31.870813
174.005585	15.735257
174.044525	83.840065
174.04985	29.293758
174.098892	113.36657
174.129715	30.766548
174.151779	34.444336
174.241089	45.059399
174.311737	19.002123
174.350388	33.758064
174.371841	26.090227
174.384674	145.465683
174.420074	148.821533
174.436462	93.258545
174.466278	32.763107
174.518387	23.752825
174.5578	54.935375
174.566193	179.604462
174.581711	17.994141
174.61647	21.740021
174.680145	16.192026
174.788956	15.627787
174.891418	49.753231
174.907089	67.192627
174.925232	21.125637
175.150925	18.1161
175.193634	16.835276
175.457321	71.222015
230.081207	23.396193
231.116074	23.02766
258.07254	2764.875
259.069061	33.75301
276.084534	485.497131
277.086609	86.584885
277.096069	48.415516
1116.863403	95.958519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211971
PEPMASS=236.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCC(=O)O)cc1
INCHI=InChI=1S/C13H17NO3/c1-2-10-5-7-11(8-6-10)13(17)14-9-3-4-12(15)16/h5-8H,2-4,9H2,1H3,(H,14,17)(H,15,16)
INCHIAUX=AMXGXWFHGARVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211971
SCANS=488
112.039391	39.540363
113.038849	28.818069
126.048111	28.817562
127.053719	213.073532
137.652725	19.962246
151.05455	1680.447266
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152.06192	13606.295898
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152.079895	77.244102
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152.994522	30.3955
153.012192	25.901112
153.051132	66.283585
153.059158	89.704636
153.069763	52288.621094
153.084244	740.18512
153.092285	24.678879
153.195343	19.078924
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153.917648	25.25705
154.033386	23.09539
154.048737	20.525213
154.059616	34.072479
154.086517	92.784187
154.093506	37.393494
155.062256	32.748135
155.086563	95.856705
155.0905	30.61195
166.788574	29.971388
169.062683	143.561447
169.068008	32.833099
171.081406	1179.809082
171.106644	21.35087
179.060349	160.240173
180.081055	48.27124
180.783539	20.906757
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180.855835	20.531406
180.872238	25.404432
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180.952255	39.861355
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180.988708	31.337219
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181.009277	19.5679
181.022919	64.041527
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181.065201	156886.796875
181.072769	162.521835
181.079666	3336.87793
181.101257	23.542097
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181.220581	18.810944
181.233902	29.875502
181.456024	126.375412
181.464996	137.809052
181.656616	27.285368
181.721573	21.521223
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181.775726	37.293095
181.800018	30.120968
181.827805	29.789251
181.864685	21.824663
181.882385	21.452381
181.921448	27.626842
181.931244	33.819115
181.945175	27.457539
181.970108	20.996643
181.998611	25.02524
182.004837	21.16103
182.01236	38.133484
182.05014	33.210361
182.086746	135.337479
182.09314	24.760017
182.099533	23.157381
182.107391	33.888653
182.11879	19.912203
182.146378	19.109911
182.202469	23.466263
182.234497	24.607384
182.261688	21.14381
182.272308	24.792414
182.289734	25.60269
182.306335	21.043755
182.420074	20.627829
182.430618	18.828602
182.442932	19.71324
182.565643	26.233421
182.602356	19.13855
182.914001	23.551584
198.087875	25.551958
266.119507	24.831247
284.128479	1120.041626
284.141907	32.588848
285.122131	20.594267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211972
PEPMASS=281.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C14H14N2O3/c17-13(18)6-3-9-15-14(19)12-8-7-10-4-1-2-5-11(10)16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,19)(H,17,18)
INCHIAUX=NNZFMIVRZQINEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211972
SCANS=489
129.102173	25.121058
177.051651	12.232335
324.075439	32.763489
324.10025	11354.663086
324.11972	150.059265
324.130432	50.796131
324.151276	15.316103
324.167175	39.315262
324.892639	12.847326
325.13147	23.941963
573.008972	24.499235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211973
PEPMASS=288.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C15H23NO3/c17-13(18)2-1-3-16-14(19)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,16,19)(H,17,18)
INCHIAUX=UXQXORHKKDWVER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211973
SCANS=490
105.045013	115.953293
115.054344	2665.063232
115.061134	23.912655
116.060097	45.159912
120.953476	51.656002
126.055092	31.126701
127.054306	2864.689209
127.061668	34.799633
128.069443	80.605927
128.073792	25.210394
128.079147	20.449556
129.063248	21.276165
129.069992	1572.067261
130.085373	27.733368
130.260345	100.54673
139.054077	36.405663
145.064087	70.270813
151.055298	297.942139
151.812729	20.334873
152.060822	11962.290039
152.072662	112.428429
152.081329	61.74649
152.909271	21.324541
153.021378	13.1717
153.060883	12.888412
153.080933	82.216606
153.095703	29.559002
153.101608	45.46431
154.06926	27.986303
155.061874	58.160805
155.085419	23358.859375
155.099503	2611.061768
156.093124	1736.19165
158.926132	14.629548
171.079514	33.813042
181.064316	1602.075928
181.077469	51.410099
199.075409	508.820892
500.396057	45.184582
529.143005	112.013039
664.182068	127.25843
911.270386	112.013039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211974
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C15H23NO3/c17-13(18)2-1-3-16-14(19)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,16,19)(H,17,18)
INCHIAUX=UXQXORHKKDWVER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211974
SCANS=491
103.051407	12.989218
104.070358	726.19574
104.081863	54.931011
107.087166	21.448774
109.102127	24.195534
113.096046	64.131653
121.043694	79.827507
121.099503	34.706638
133.10083	27.170237
139.11058	38.846558
141.128983	29.118221
162.765457	10.15065
166.078308	128.028549
171.058594	39.93206
175.148605	23.003233
177.06955	191.33165
178.078415	546.17688
179.076843	49.892445
179.08548	1642.023315
179.095261	67.379623
179.102142	28.627804
183.059875	333.501007
183.138794	38.527969
184.067993	811.250916
185.115601	42.452034
197.076233	287.019165
197.093216	24.100363
199.091843	8732.301758
199.107407	113.858788
199.132599	21.818409
200.115021	26.94791
200.47435	17.395325
271.023804	22.560688
277.218109	60.758274
295.225464	196.123917
330.149658	526.082886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211975
PEPMASS=284.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C17H17NO3/c19-16(20)7-4-12-18-17(21)15-10-8-14(9-11-15)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,18,21)(H,19,20)
INCHIAUX=XPRHECSNKPCUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211975
SCANS=492
103.054474	210.430222
104.061462	93.813393
104.070541	7458.404785
104.080414	50.33242
104.687988	26.15239
104.873497	32.386616
104.912407	10.447921
104.958679	16.149076
105.040283	25.721245
105.061363	18.109488
105.06971	10468.892578
105.078125	124.322411
105.086205	36.74379
107.084381	84.320816
115.054092	37.847355
117.069717	1600.561157
117.085289	16.162416
118.069534	30.405333
118.08783	42.966755
119.053543	25.666321
119.063637	34.439201
119.0756	37.795231
119.085358	27932.871094
119.095963	38.421009
119.099449	394.584686
119.192039	21.70384
119.747131	20.274908
119.802704	17.099348
120.07988	17.37496
120.098793	104.920341
120.118347	22.103552
131.052185	40.324646
131.083038	23.938385
132.093231	57.734615
133.101562	420.221527
146.109787	19.770412
159.117218	22.236013
160.122391	72.994331
160.832382	11.083457
160.917206	11.695782
160.93866	15.566631
160.978989	18.480291
161.008621	31.082193
161.017593	14.881691
161.043457	10.596453
161.057312	29.975996
161.072449	36.500984
161.088562	27.96962
161.108765	51.842537
161.121124	170.656235
161.132523	83327.898438
161.141312	86.260078
161.1474	621.373474
161.158386	19.119848
161.165283	20.342621
161.181122	14.943757
161.227554	15.336798
161.416641	12.350522
161.501312	26.098103
161.533676	12.576581
161.80983	11.00412
161.881805	25.02453
161.909927	15.025903
161.94194	22.371035
161.963928	15.830895
161.986343	10.614953
162.005203	13.310278
162.013809	13.973755
162.038467	28.490446
162.05069	18.385279
162.108856	21.194658
162.124161	12.906171
162.16188	17.855694
162.200043	16.021873
162.208954	10.448048
162.227768	10.622245
162.318375	11.960233
162.337387	11.309398
162.34642	15.56103
162.367752	19.367792
162.376587	21.541168
162.480438	15.819605
162.510529	11.266592
162.546494	11.215964
162.59697	21.065144
162.685028	11.229985
162.75177	15.116063
162.763397	11.31354
163.027588	18.543055
163.077728	18.070578
163.339325	11.20505
163.389374	13.56088
274.179657	14.65222
292.190887	3942.442383
292.214844	15.831921
292.222717	35.856148
293.217072	12.381525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211976
PEPMASS=302.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCNC(=O)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C17H16FNO3/c18-15-11-13(17(22)19-10-4-7-16(20)21)8-9-14(15)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H,19,22)(H,20,21)
INCHIAUX=GXKZHPIMVRXCER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211976
SCANS=493
106.068375	21.888134
106.966644	29.196306
107.033257	25.505535
107.041985	25.519594
107.049171	20318.992188
107.060593	210.103485
107.066719	43.953732
107.086494	19.070541
107.578964	11.0671
107.939789	13.765466
108.046539	30.974396
109.064819	182.822693
116.050812	11.899932
117.068283	33.513054
118.064354	16.957605
119.051231	45.671127
119.083176	19.187824
121.06472	27.780893
133.052094	413.630768
133.064117	46.981113
134.059708	273.913544
134.097183	46.992676
135.080521	1726.20813
135.092545	46.821457
150.09433	21.555111
161.08461	25.941725
162.091751	127.938339
162.13591	19.218407
179.069092	141.478165
179.094055	15.539682
180.093048	12.270872
180.1017	6736.935059
180.114807	56.131222
180.12056	57.661572
204.141205	31.879126
208.132584	798.858032
208.141922	23.695847
222.148865	3789.114258
222.160965	77.291412
223.143311	42.641441
223.669571	13.70852
224.091782	1844.987549
234.113037	149.218185
250.180695	882.344177
250.18985	27.762463
252.123734	2672.390381
253.133987	78.879799
253.460358	11.925476
266.131561	24.327381
266.138336	1218.02832
266.158875	54.979519
277.211029	33.341911
294.152466	48.7103
294.170166	18694.785156
294.186981	204.27272
294.191803	107.114807
294.196045	20.271933
294.204529	20.140907
295.161224	21.139185
295.249817	10.682465
295.699951	19.383226
295.856201	12.960258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211977
PEPMASS=256.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NCCCC(=O)O
INCHI=InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-10-13(16)15-12-9-11-14(17)18/h2H,1,3-12H2,(H,15,16)(H,17,18)
INCHIAUX=GAVXVDWPDAQMBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211977
SCANS=494
102.128036	69.135849
103.05426	151.136749
103.087082	13.369879
104.070038	49.627243
105.06916	12.096439
110.060066	3011.483154
110.066757	110.381393
110.073174	17.608301
110.095589	230.242493
111.045258	77.36628
112.07563	5288.78418
114.054237	349.36554
120.079948	97.530792
121.044434	304.204407
122.049088	62.591743
130.085785	1895.745117
138.045029	135.55127
138.054825	21113.654297
138.066406	390.670563
138.076553	23.970221
138.092072	436.132874
138.099747	13.514404
138.950302	24.650543
153.066345	43.488579
155.96109	33.132271
156.065399	9807.510742
156.082001	59.402802
156.086609	78.885635
156.102432	325.662903
160.063644	63.639717
166.080292	72.993317
171.061569	81.615623
175.057617	42.407265
177.070343	84.530602
178.078598	856.866516
179.085434	3980.895508
179.104935	13.902785
180.103806	104.545403
183.060669	618.662537
184.067719	1384.886597
184.082855	77.343658
185.065964	47.261269
185.080963	45.885921
185.105835	29.589828
197.075363	906.204163
197.094482	48.326626
199.055939	166.215164
199.076263	29.468309
199.09169	24603.730469
199.108032	275.130798
199.11998	50.631657
200.110001	25.528357
200.114746	61.305569
200.17807	18.400385
200.231903	26.14702
203.085052	42.331554
205.102188	152.01767
206.106125	79.670937
207.089935	53.473633
208.091888	35.612183
209.071701	35.201244
209.076767	265.751831
210.078476	141.622726
225.107971	155.811295
227.085129	161.328247
233.095657	110.815109
235.090775	208.943314
237.111221	52.970024
238.075745	40.425751
252.118271	50.661098
253.102463	977.239441
270.128296	326.560394
292.148438	84.067505
320.142944	331.210632
320.152374	22.078318
328.166595	33.613079
329.172516	137.075226
338.156128	1368.387817
338.183716	32.453228
341.143005	24.345793
355.23407	35.263832
355.279236	57.700363
356.122681	42.661564
356.140137	110.110413
356.146606	49.318275
356.165466	63886.71875
356.187012	627.303833
356.206146	49.540134
356.292419	62.241718
356.313202	24.613998
356.486206	20.094507
356.727417	21.930798
356.911499	13.495999
356.997009	13.584408
357.084808	22.601814
357.204254	40.457401
357.216125	56.699844
357.261719	41.581959
357.518494	28.623949
357.564575	11.768396
357.67569	20.392168
357.687012	26.853914
357.904785	24.579712
357.947784	14.940423
358.138	20.599672
358.236084	12.676672
358.426361	11.854941
358.454315	18.910788
358.62561	27.33477
552.310974	30.483839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211978
PEPMASS=302.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_cyclopropanecarboxylic-acid_4-aminobutanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(CCCC(=O)O)C(=O)C1CC1
INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-7-13(17)16(11-6-8-14(18)19)15(20)12-9-10-12/h1,12H,3-11H2,(H,18,19)
INCHIAUX=VTJDDWJHWCGKBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211978
SCANS=495
100.112244	2173.577637
108.080643	23736.837891
108.092987	395.142456
108.845238	29.213541
109.367798	20.484739
110.09671	210.768845
112.110573	172.588623
124.076088	246.539429
126.039803	41.151924
126.069595	162.826767
126.076004	79.697853
126.091393	87138.148438
126.104553	1348.12561
126.127853	555.736816
126.191963	30.319769
127.086151	18.639345
127.129959	192.770538
133.044113	67.554779
159.05806	47.5896
177.07283	87.760857
178.077499	758.723572
179.085571	2618.941406
183.059875	553.001343
184.068283	1363.516357
197.075439	730.045349
199.091568	11045.262695
199.105316	329.980804
202.079544	171.416534
209.0755	66.894058
212.063293	73.659798
227.087296	164.211334
282.164368	479.58136
326.115601	76.443428
326.170288	154.620743
326.191742	123579.65625
326.213226	2525.073486
326.322662	61.109394
326.725983	225.803391
326.889771	73.019928
327.15921	57.322189
327.236176	34.914074
327.255463	106.625191
327.26532	31.899811
327.33728	21.334694
327.603119	23.706366
327.701508	35.99012
327.785461	27.520754
327.927643	55.456177
328.158081	31.16497
328.191345	347.285736
328.550812	10.755993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211979
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_cyclopropanecarboxylic-acid_4-aminobutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(CCCC(=O)O)C(=O)C1CC1
INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-7-13(17)16(11-6-8-14(18)19)15(20)12-9-10-12/h1,12H,3-11H2,(H,18,19)
INCHIAUX=VTJDDWJHWCGKBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211979
SCANS=496
105.070015	1096.93457
109.102676	58.785702
112.11216	133.774002
113.020325	111.804649
117.069992	213.284241
129.068909	105.167976
131.048111	89.783737
132.080292	1296.893921
133.064163	211.231598
146.097168	1041.898193
160.076431	1020.462891
174.091949	455.284027
202.15947	63.152863
230.153091	849.027588
252.136353	1466.393433
252.160568	25.360035
298.173004	100.84285
342.167633	3164.774902
343.150024	69.459473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211980
PEPMASS=199.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211980
SCANS=497
100.075966	198.091202
100.110802	146.509659
102.128174	2250.374268
105.069794	3233.873779
108.080666	1546.432373
117.069206	1463.246216
119.048363	366.992096
119.085777	157.517563
122.095772	272.712219
126.091362	11551.121094
126.107697	128.150009
133.101746	893.049805
145.064926	593.529785
145.100784	379.065613
169.064835	102.462296
173.05899	917.517273
198.127518	2260.777344
202.122284	76.616661
209.136917	187.209641
213.149826	186.165802
215.160446	235.166626
226.164856	93.047371
230.116928	564.944702
258.149719	490.68045
265.121948	647.45166
275.143829	928.231812
293.153778	683.203369
318.222107	466.5271
346.217041	5497.189453
346.235413	141.917404
365.232452	717.382385
392.258881	1960.047729
392.281891	134.45993
435.28598	186.012253
436.24826	14484.150391
436.310974	149.956009
437.210327	130.497406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211981
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211981
SCANS=498
108.044319	4930.920898
126.053261	1003.858948
126.437798	49.709587
128.027603	989.111755
136.039108	14393.675781
136.051758	479.01059
136.871948	92.993599
154.005096	528.873779
171.986206	53.542995
172.015976	15835.25
172.028915	66.838272
384.93454	60.035942
694.240662	37.760002
907.500549	61.814644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211982
PEPMASS=478.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-pyridazinecarboxylic-acid_flurbiprofen_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NCCCCNCCCNC(=O)c1cccnn1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C27H32FN5O2/c1-20(22-12-13-23(24(28)19-22)21-9-3-2-4-10-21)26(34)30-16-6-5-14-29-15-8-17-31-27(35)25-11-7-18-32-33-25/h2-4,7,9-13,18-20,29H,5-6,8,14-17H2,1H3,(H,30,34)(H,31,35)
INCHIAUX=PRHBKLIHALZRQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211982
SCANS=499
220.141266	155.648285
221.124847	64.723007
378.19986	335.829132
422.18811	258.112366
431.21048	46.574093
478.252319	1945.961182
478.283295	33.209255
479.012878	37.71109
480.255249	47.388077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211983
PEPMASS=278.951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211983
SCANS=500
105.03344	3098.00415
105.039696	749.725952
106.035698	52.042511
107.058937	654.598083
108.057213	889.870056
108.068253	30.891428
109.028519	121.894707
120.016327	46.720242
121.02861	635.275696
122.035576	660.314514
124.051949	1397.689087
134.036407	95.659424
135.042923	5902.364258
135.055649	136.510452
135.060211	46.448761
135.066238	23.008236
137.024139	105.118408
151.03952	1462.705078
151.046783	33.855667
151.06546	13.664583
151.082687	30.898794
152.046616	23226.576172
152.053986	653.012268
152.062363	481.216949
202.934845	125.263672
217.921524	490.665588
217.935593	41.234955
219.937744	362.540588
225.661179	47.528515
232.947052	533.708618
260.93988	4597.109863
260.957031	56.222713
278.951019	551.455688
828.813782	110.798485
909.545593	47.526207
1137.576538	98.603439
1158.629028	69.737709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211984
PEPMASS=181.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211984
SCANS=501
105.069305	149.964523
107.065002	54.031567
107.085846	940.147705
120.952133	120.410118
122.950516	68.021507
133.100662	731.625671
135.116669	7624.533691
138.963364	143.432663
151.110565	2810.010742
161.09436	146.116989
179.105972	2471.90625
181.121902	11560.209961
238.785202	216.03775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211985
PEPMASS=529.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-trifluoromethyl-benzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNCCCNC(=O)c2ccc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C26H39F3N4O4/c1-25(2,3)37-24(36)33-17-6-8-20(18-33)23(35)31-15-5-4-13-30-14-7-16-32-22(34)19-9-11-21(12-10-19)26(27,28)29/h9-12,20,30H,4-8,13-18H2,1-3H3,(H,31,35)(H,32,34)
INCHIAUX=SGEHUBAMZBMMRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211985
SCANS=502
100.077065	53.472343
112.07534	130.646912
115.087654	50.242077
129.104843	33.838852
133.09787	112.596954
181.129257	20.262167
186.090958	406.388214
187.096252	22.633846
244.167068	107.637794
379.222382	48.443813
429.222351	23.192873
429.249146	3843.768066
430.27121	74.064934
431.249817	98.491158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211986
PEPMASS=516.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C28H29F4N3O2/c29-25-19-22(11-14-24(25)20-7-2-1-3-8-20)27(37)35-18-6-16-33-15-4-5-17-34-26(36)21-9-12-23(13-10-21)28(30,31)32/h1-3,7-14,19,33H,4-6,15-18H2,(H,34,36)(H,35,37)
INCHIAUX=JLWZRQRBJAQBFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211986
SCANS=503
115.086838	306.401825
168.082611	195.137054
186.090714	2665.767578
199.054688	2436.154541
268.112854	277.127594
313.133484	238.349182
314.120758	93.938538
331.144867	2651.649902
498.219604	300.190979
516.230408	2353.943359
518.259521	104.345154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211987
PEPMASS=256.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formic-acid_trans-2-methyl-2-butenoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)NCCCNCCCCNC=O
INCHI=InChI=1S/C13H25N3O2/c1-3-12(2)13(18)16-10-6-9-14-7-4-5-8-15-11-17/h3,11,14H,4-10H2,1-2H3,(H,15,17)(H,16,18)/b12-3+
INCHIAUX=BAYCRWCMHYWUIW-KGVSQERTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211987
SCANS=504
100.075531	23.552008
100.112122	120.615448
101.072212	15.971391
103.122887	54.2472
107.020096	58.895378
109.101624	72.367409
110.060265	31.680126
110.096428	1399.045532
110.104156	23.371586
111.063568	16.618277
111.116241	56.266697
112.072136	21.20417
112.075829	990.243713
112.083923	12.939505
112.112335	34.45649
126.091896	12.380699
127.086403	33.237503
128.106995	1945.680908
128.113785	11.946221
129.093216	27.402962
129.102295	21923.566406
129.111633	294.608826
129.116333	127.275192
129.122971	40.074429
129.419067	18.454473
129.852249	38.175362
129.914932	13.170581
130.086563	12.613872
130.098648	76.843025
130.112152	75.573303
138.091385	453.008789
138.845428	21.484833
138.905304	18.645582
139.086258	20.867779
140.0952	72.382217
140.100189	142.77739
140.106995	19224.767578
140.115921	265.586182
140.122025	152.07489
140.131683	77.746628
140.353531	16.660454
140.739822	19.41054
140.855743	11.430416
141.115799	18.915213
141.216965	24.860777
141.622421	25.23757
142.088638	11.367208
156.123901	49.286205
156.149567	1869.619385
156.161118	31.65591
157.156738	18.398294
167.159912	51.360142
167.518356	11.085374
168.056824	61.176842
174.160172	298.363739
179.086594	18.132998
183.109985	13.309927
183.148743	48.27354
184.151199	122.016663
185.11496	11.592163
185.148727	12.618712
185.156067	50.944839
185.164902	8122.664551
185.174042	129.244095
185.179291	20.315033
185.185532	85.66082
186.161011	50.550716
186.172806	19.637152
186.179779	127.966202
202.076828	11.024425
209.0961	30.254528
211.076019	76.090897
211.144104	1328.448608
211.152023	83.067566
212.078491	12.228724
212.150284	35.809196
225.472473	11.979057
227.099487	14.035559
255.057068	12.55787
255.11232	15.009173
255.118896	11.560235
255.125122	139.122192
255.131714	3983.178955
255.144119	87.861893
255.151642	26.436703
255.156845	16.276827
255.171402	36.056343
255.189453	37.384659
256.123108	11.827441
256.144348	18.654797
256.202026	2836.399414
256.20697	12.278798
256.213135	20.394291
256.21875	29.724901
256.22522	13.699484
256.846405	21.093811
257.171692	27.030169
257.195374	20.575808
257.211395	40.976421
283.822723	11.308523
293.761841	14.2214
302.821564	11.000546
357.427795	15.827954
386.748566	11.551566
431.303406	11.19978
440.511078	11.978534
601.259766	11.828865
669.633179	10.91008
678.60437	12.664977
693.661377	11.352325
779.41925	12.394258
841.303833	11.683402
882.52301	11.198687
941.885864	10.900231
1114.807495	15.732964
1167.90686	10.933245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211988
PEPMASS=447.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_3(p-tolyl)propionic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCCNCCCNC(=O)c2ccc3ccccc3n2)cc1
INCHI=InChI=1S/C27H34N4O2/c1-21-9-11-22(12-10-21)13-16-26(32)29-19-5-4-17-28-18-6-20-30-27(33)25-15-14-23-7-2-3-8-24(23)31-25/h2-3,7-12,14-15,28H,4-6,13,16-20H2,1H3,(H,29,32)(H,30,33)
INCHIAUX=DAIXLLMPUIUWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211988
SCANS=505
103.056923	320.0
106.039963	316.0
107.733131	90.0
111.938499	117.0
112.114708	229.0
115.087631	329.905487
116.07164	801.0
117.033478	9000.266602
117.043701	86.0
117.894768	92.0
119.050385	149.0
122.066452	108.0
129.134628	88.0
133.097916	475.0
134.03302	414.0
134.041702	187.0
134.051208	143.0
134.136688	25.0
137.073914	31.0
144.794205	37.0
144.805542	83.0
144.843353	147.0
144.858475	12.0
144.864136	75.0
145.028549	22705.744141
145.041885	57.0
145.047562	15.0
145.104309	83.0
145.134583	13.0
145.827927	49.0
145.858276	71.0
145.871552	20.0
145.907593	11.0
145.947433	30.0
145.973999	41.0
146.142929	32.0
146.215088	30.0
146.403168	38.0
146.437378	34.0
146.500107	11.0
146.511505	23.0
146.553329	61.0
147.470932	38.0
147.562775	29.0
147.639099	50.0
149.059204	4001.54834
149.070007	132.0
149.087265	108.0
149.438416	21.0
149.820724	51.0
149.834183	41.0
150.324829	21.0
159.07753	226.0
162.03479	118.0
163.033951	100.0
163.041962	102.0
165.057419	301.0
167.880386	25.0
176.611221	59.0
176.936981	28.0
176.95578	94.0
177.028915	119.0
177.043549	71.0
177.054718	37359.941406
177.071655	182.0
177.085342	21.0
177.21286	89.0
177.748505	12.0
177.781998	29.0
177.920242	28.0
178.075302	15.0
178.117218	11.0
178.127701	29.0
178.188019	57.0
178.284958	58.0
178.422958	96.153847
178.450668	21.0
178.557678	27.0
178.580765	28.0
179.208862	58.0
179.480194	24.0
184.220078	26.0
215.09996	108.0
246.111755	84.0
273.124634	94.0
291.132355	95.0
292.119385	66.0
292.133423	192.0
293.18335	112.0
308.900085	36.0
309.142914	431.0
309.147583	322.0
309.692841	69.0
310.201599	104.0
310.218201	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211989
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211989
SCANS=506
113.619759	54.0
114.055443	36.0
121.036705	222.0
121.58107	23.0
122.024757	333.0
122.031754	128.0
124.073631	150.0
161.072586	72.0
174.098846	114.0
189.064941	64.0
191.080673	494.0
191.09169	62.0
204.138321	137.0
218.089355	181.0
236.101288	110.0
238.118256	93.0
251.186218	117.0
269.105927	88.0
299.067078	134.0
299.075226	197.0
306.165131	79.0
313.112915	98.0
331.523712	11.0
394.167999	201.0
394.181366	81.0
395.84201	28.0
422.20462	126.804764
438.061951	25.0
438.193451	82.0
439.193481	156.0
439.292236	97.0
440.214264	1662.098755
441.260468	135.0
441.276154	73.0
656.964417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211990
PEPMASS=440.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_fluorobenzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCNCCCCNC(=O)c1ccccc1F)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C22H26FN7O2/c23-20-10-2-1-9-19(20)22(32)26-13-4-3-11-24-12-6-14-25-21(31)17-7-5-8-18(15-17)30-16-27-28-29-30/h1-2,5,7-10,15-16,24H,3-4,6,11-14H2,(H,25,31)(H,26,32)
INCHIAUX=ZMBBNCMYQCRKPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211990
SCANS=507
114.073898	114.0
115.084969	435.0
115.107872	93.0
116.070358	126.0
123.064514	74.0
125.072823	86.0
133.09642	109.0
137.108856	76.0
138.091095	1298.0
140.067123	101.0
142.087173	2201.0
149.073837	122.0
155.136398	122.0
157.098816	273.0
159.113449	419.0
165.102005	213.0
184.111389	46.0
187.111282	146.0
193.098694	95.0
201.125351	329.0
201.137985	66.0
201.144669	98.0
207.923386	42.0
209.093613	132.0
239.122681	11.0
255.134537	166.0
263.141388	69.0
273.158386	118.0
295.175201	211.0
301.186646	92.0
302.168701	101.0
302.20694	86.0
304.203339	107.0
317.169647	81.0
323.169525	81.0
324.15567	97.0
341.138062	99.0
341.183319	1559.09668
341.230896	100.0
342.180267	125.0
350.190002	116.0
369.21051	91.0
386.149567	77.0
386.23291	193.0
386.310089	215.0
387.223999	3746.302979
387.241882	182.388885
388.148987	126.0
388.161377	87.0
388.696869	25.0
390.038818	41.0
579.947144	11.0
600.659119	111.0
648.905884	153.0
760.002991	11.0
1114.073486	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211991
PEPMASS=387.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoronicotinic-acid_p-toluic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCNCCCCNC(=O)c2cccnc2F)cc1
INCHI=InChI=1S/C21H27FN4O2/c1-16-7-9-17(10-8-16)20(27)25-15-5-12-23-11-2-3-13-26-21(28)18-6-4-14-24-19(18)22/h4,6-10,14,23H,2-3,5,11-13,15H2,1H3,(H,25,27)(H,26,28)
INCHIAUX=KANDEQPHRHZEAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211991
SCANS=508
112.038223	37.334419
113.071022	9182.576172
113.078049	82.331673
113.084061	85.163513
113.096359	34.033283
114.044388	33.391174
114.055115	6310.029785
114.062775	99.501625
114.067894	53.002514
115.053406	60.436073
115.086372	2961.324707
115.095047	67.852921
116.070732	1623.332153
116.08213	60.67281
123.055382	110.259567
125.069717	111.100319
126.090057	44.196152
131.080948	39.576164
133.096954	615.325745
133.101303	38.712475
137.023193	102.934105
138.09198	39.471966
139.049835	353.737701
139.05777	63.141006
140.081528	179.613037
141.065857	5216.135742
141.073074	220.446747
141.078857	47.335598
141.0923	40.028744
141.10289	63.768139
142.0504	492.333527
142.061737	48.097504
142.086304	40634.292969
142.096649	158.449905
142.101669	448.181396
143.081512	175.450867
143.114304	59.858662
145.04097	30.73938
151.094223	34.944115
158.092316	73.505951
159.076416	2835.437988
159.084717	95.516502
159.113113	4424.255371
159.129044	30.507723
159.137573	67.483704
160.060471	322.185913
160.083115	85.097023
160.096481	376.070862
163.085358	30.870438
164.120193	78.008827
165.099564	193.200531
165.107544	43.416866
166.130585	33.95628
167.122833	34.763664
168.076782	212.147659
169.09816	298.216217
170.079987	135.443115
175.087524	74.116959
184.074249	29.721594
187.107513	1796.936523
187.118729	45.535896
188.092438	930.440796
188.10582	45.138695
192.113556	107.249611
193.097382	337.003723
193.11615	34.220543
194.053986	59.868885
204.133972	92.440811
205.118362	6333.622559
205.136597	51.263939
208.109955	92.215691
209.139938	405.752441
210.11319	54.242645
210.12381	2933.519775
210.135971	62.918152
211.106079	60.663044
218.089935	48.165436
227.148239	173.938446
227.154816	200.12088
228.158371	35.436985
231.099655	31.550379
236.103775	545.809509
237.13678	42.991165
238.118912	109.862213
239.100189	38.634979
239.107925	53.033867
240.10614	31.062714
253.129349	623.095032
255.148117	45.141056
256.130737	145.65416
256.165894	542.099915
257.131683	28.453617
259.129272	946.07843
281.12262	374.399963
282.107788	1982.04895
282.145111	210.468094
283.176392	60.647831
299.134979	13668.265625
299.151398	64.116615
299.157776	46.404694
299.170715	722.983093
300.151764	34.679058
301.186035	385.070435
301.197327	74.312645
302.171478	486.843536
309.149597	59.008419
309.156158	215.774658
310.14386	61.97834
327.16217	75.77993
327.166046	1182.631836
327.172638	78.817947
328.150757	863.942566
330.206696	32.521366
345.004181	29.052567
345.126129	38.858578
345.159149	142.229904
345.176697	41569.429688
345.199982	175.27887
346.194275	72.835617
346.199158	62.497356
347.164642	34.319923
347.227142	77.618126
355.197449	225.011536
356.181519	50.494854
356.202515	30.039722
373.207886	502.281128
374.193939	111.071861
374.203979	97.496704
390.130066	31.671452
391.193512	46.588226
391.218567	38992.460938
391.239014	238.624435
391.2435	133.354706
392.196289	27.934484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211992
PEPMASS=439.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_2-hydroxy-nicotinic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCNCCCCNC(=O)c1cccnc1O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C21H26N8O3/c30-19(16-6-3-7-17(14-16)29-15-26-27-28-29)23-13-5-10-22-9-1-2-11-24-20(31)18-8-4-12-25-21(18)32/h3-4,6-8,12,14-15,22H,1-2,5,9-11,13H2,(H,23,30)(H,24,31)(H,25,32)
INCHIAUX=YZTAUWABZAZGTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211992
SCANS=509
113.059647	508.302795
116.071198	186.919281
123.055916	4698.005371
124.019737	169.389313
164.108337	436.974579
181.137283	79.791527
182.117584	537.87854
191.129669	223.580429
192.114166	1334.658081
193.076691	45.867878
209.130219	116.493507
219.123276	318.380005
228.123322	21.572296
237.134705	1090.350464
238.112778	71.929153
255.146347	821.09491
256.111969	18.94315
331.175079	335.312683
349.187897	1131.053223
350.150299	137.329987
367.196075	682.996338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211993
PEPMASS=441.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_2-fluoronicotinic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCNCCCCNC(=O)c1cccnc1F)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C21H24F4N4O2/c22-18-17(5-3-13-27-18)20(31)29-12-2-1-10-26-11-4-14-28-19(30)15-6-8-16(9-7-15)21(23,24)25/h3,5-9,13,26H,1-2,4,10-12,14H2,(H,28,30)(H,29,31)
INCHIAUX=QQSMWHBAZRGVQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211993
SCANS=510
117.067436	140.0
119.048676	73.0
121.027534	108.0
123.054718	1228.199463
123.751945	32.0
125.01487	82.0
141.085724	129.0
144.076935	103.0
153.010208	489.0
153.022232	255.0
154.782532	62.0
155.008057	658.0
156.002258	148.0
160.041718	151.0
183.10051	93.0
186.09169	212.941177
190.083466	56.0
192.113541	1007.0
222.068909	305.0
223.054611	81.0
224.064117	157.0
237.1353	64.0
250.072311	47.0
255.134537	100.0
255.146164	1217.489502
255.192245	107.0
256.367798	12.0
267.092377	80.0
268.081482	53.0
269.069885	53.0
269.087921	90.0
280.698547	12.0
352.082367	57.0
395.064331	77.0
422.221039	279.0
439.091461	65.0
440.093231	107.214287
440.207855	12.0
440.233551	447.0
440.257294	91.0
441.121124	99.0
443.105865	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211994
PEPMASS=390.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_fluorobenzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNCCCNC(=O)c1ccccc1F)c1ccccc1F
INCHI=InChI=1S/C21H25F2N3O2/c22-18-10-3-1-8-16(18)20(27)25-14-6-5-12-24-13-7-15-26-21(28)17-9-2-4-11-19(17)23/h1-4,8-11,24H,5-7,12-15H2,(H,25,27)(H,26,28)
INCHIAUX=HHYCQFDYJYSVHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211994
SCANS=511
106.07515	116.0
123.059288	106.0
134.06575	83.0
153.008713	160.0
154.00621	290.0
164.068359	34.0
164.082443	116.0
198.38765	11.0
210.075867	113.0
222.070526	112.0
224.064392	164.0
227.102432	124.0
250.072311	118.0
251.126495	86.0
252.070663	82.0
268.081482	144.0
268.102081	13.0
338.171509	281.0
338.202942	135.0
339.1828	90.0
384.112213	94.0
438.094849	174.0
438.167175	94.0
440.211151	86.0
1112.920532	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211995
PEPMASS=470.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_4-trifluoromethyl-benzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCNCCCCNC(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C23H27F4N3O3/c1-33-19-7-4-6-18(24)20(19)22(32)30-15-5-13-28-12-2-3-14-29-21(31)16-8-10-17(11-9-16)23(25,26)27/h4,6-11,28H,2-3,5,12-15H2,1H3,(H,29,31)(H,30,32)
INCHIAUX=BKKHQHJCBKNQHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211995
SCANS=512
102.128441	125.106689
487.16745	113.492844
488.236115	4270.000488
488.266968	73.427063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211996
PEPMASS=484.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_2,5-dimethoxybenzoic-acid_spermidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCNCCCCNC(=O)[SH]2C=CC3=C2CCC3)c1
INCHI=InChI=1S/C24H35N3O4S/c1-30-19-9-10-21(31-2)20(17-19)23(28)26-15-6-13-25-12-3-4-14-27-24(29)32-16-11-18-7-5-8-22(18)32/h9-11,16-17,25,32H,3-8,12-15H2,1-2H3,(H,26,28)(H,27,29)
INCHIAUX=QYXQDFKFFNMJCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211996
SCANS=513
105.07093	302.685699
107.04792	70.301476
133.064804	6221.201172
133.07515	270.961334
165.054642	3849.494141
165.07132	16.119947
181.062454	219.669647
202.120773	110.826805
219.150818	122.098785
234.112473	225.732529
252.142456	104.212318
255.133545	104.876846
261.12381	291.724182
279.136047	366.338684
428.270782	111.215523
429.201904	1369.142212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211997
PEPMASS=508.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dihydroxybenzoic-acid_flurbiprofen_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NCCCNCCCCNC(=O)c1cc(O)cc(O)c1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C29H34FN3O4/c1-20(22-10-11-26(27(30)18-22)21-8-3-2-4-9-21)28(36)32-15-7-13-31-12-5-6-14-33-29(37)23-16-24(34)19-25(35)17-23/h2-4,8-11,16-20,31,34-35H,5-7,12-15H2,1H3,(H,32,36)(H,33,37)
INCHIAUX=JEMUXDGYQZQAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211997
SCANS=514
103.051041	34.839622
105.044716	41.399944
117.06913	33.019226
126.045914	31.297642
127.054031	3718.085938
127.955765	83.227974
133.042938	16.593849
142.074326	27.808146
145.043671	18.745337
145.065948	625.425354
150.045868	54.012764
151.054489	2133.756104
151.081802	12.812823
151.915619	11.561131
152.049347	17.943485
152.061646	18729.583984
152.077042	90.838547
152.085526	49.154034
152.978561	17.368036
153.048584	19.591595
153.079956	28.839146
153.094055	16.328339
153.103683	23.277683
155.059128	109.790268
169.044342	86.540649
169.066833	48.748497
170.050537	2577.976807
170.053146	96.184784
170.065765	77.357773
171.070786	33.97422
173.076263	2632.077637
173.092255	13.161795
179.059448	62.025932
199.054688	3136.796631
199.068069	120.304939
217.066345	564.757629
217.164185	140.093491
217.185013	28.762259
313.340851	67.483116
526.991577	154.79483
769.436218	67.535439
1091.355225	73.650192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211998
PEPMASS=429.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-difluorobenzoic-acid_1H-indole-2-carboxylic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCNCCCCNC(=O)c1cc2ccccc2[nH]1)c1cc(F)cc(F)c1
INCHI=InChI=1S/C23H26F2N4O2/c24-18-12-17(13-19(25)15-18)22(30)27-11-5-9-26-8-3-4-10-28-23(31)21-14-16-6-1-2-7-20(16)29-21/h1-2,6-7,12-15,26,29H,3-5,8-11H2,(H,27,30)(H,28,31)
INCHIAUX=DLXFVXUUERJWPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211998
SCANS=515
114.05545	44.382431
122.034622	42.274178
165.039459	34.705963
165.055008	3267.789307
165.063675	37.902058
199.106995	118.30442
222.10968	81.611389
222.114059	210.408981
237.101089	41.042831
273.180542	46.40691
408.213837	1331.622314
454.254272	856.495178
454.283936	32.770283
455.117432	177.67627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016211999
PEPMASS=454.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_4-ethyl-benzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCNCCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C22H35N3O7/c1-2-15-6-8-16(9-7-15)21(31)24-13-5-11-23-10-3-4-12-25-22(32)20(30)19(29)18(28)17(27)14-26/h6-9,14,17-20,23,27-30H,2-5,10-13H2,1H3,(H,24,31)(H,25,32)/t17-,18+,19-,20-/m0/s1
INCHIAUX=MNLAQCQDTWHKRM-YRPNKDGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016211999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016211999
SCANS=516
116.070358	111.406746
119.084435	128.161041
121.027969	689.698242
123.057449	226.136887
161.132629	832.79657
192.114716	80.415016
199.057739	205.779755
253.117981	189.101196
258.183289	239.059845
268.116394	105.440475
440.209747	167.009583
441.239044	656.233948
442.177307	728.586304
442.265076	149.711639
443.263824	412.245056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212000
PEPMASS=450.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_O-acetyl-mandelic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)NCCCCNCCCNC(=O)C(OC(C)=O)c2ccccc2)cc1
INCHI=InChI=1S/C26H31N3O4/c1-3-21-12-14-23(15-13-21)25(31)28-18-8-7-16-27-17-9-19-29-26(32)24(33-20(2)30)22-10-5-4-6-11-22/h1,4-6,10-15,24,27H,7-9,16-19H2,2H3,(H,28,31)(H,29,32)
INCHIAUX=QIYOXGBHTVISBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212000
SCANS=517
101.069778	657.666321
103.122437	1462.718994
103.128052	743.731567
129.102097	55880.167969
129.109741	1516.262207
129.116791	128.525742
138.95105	74.45343
156.9599	65.65918
174.160263	113.798271
174.972626	29.027908
286.061829	166.594589
771.162415	17.754234
774.148926	17.770338
941.866577	33.332417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212001
PEPMASS=353.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_spermidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C19H30N4O/c20-11-3-4-12-21-13-6-14-22-19(24)10-5-7-16-15-23-18-9-2-1-8-17(16)18/h1-2,8-9,15,21,23H,3-7,10-14,20H2,(H,22,24)
INCHIAUX=JLVLAPZZPFEYKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212001
SCANS=518
101.070602	68.226883
103.122482	3733.967529
118.067802	27.425833
123.104591	104.263535
129.079315	20.771366
129.102264	65038.371094
129.111237	1730.414917
129.116867	567.913269
130.098236	1093.141968
134.641022	70.840759
138.951385	187.069336
152.146194	37.858337
155.060211	17.65204
156.963196	113.731537
174.160553	716.841064
174.971863	17.846415
243.056183	107.6493
261.188354	47.858074
308.036713	33.48938
552.576416	36.253815
567.817139	33.898201
568.985413	55.635426
766.56366	57.130947
1084.889526	13.566429
1163.831177	56.346176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212002
PEPMASS=313.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_spermidine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCNCCCNC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C19H30N4O/c20-11-3-4-12-21-13-6-14-22-19(24)10-5-7-16-15-23-18-9-2-1-8-17(16)18/h1-2,8-9,15,21,23H,3-7,10-14,20H2,(H,22,24)
INCHIAUX=JLVLAPZZPFEYKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212002
SCANS=519
101.372742	13.0
108.718376	11.0
111.759109	13.0
133.06546	788.613892
143.117096	15.0
147.211929	11.0
174.210785	13.0
190.12204	131.0
193.113968	13.0
199.109467	67.0
204.140564	98.0
205.160614	11.0
215.768494	13.0
276.008148	121.0
293.998779	13.0
322.514832	13.0
331.186371	15.0
347.151703	97.0
376.223633	250.0
376.231903	152.0
384.996155	13.0
422.260773	139.0
518.674377	13.0
529.561768	13.0
587.140564	13.0
727.775024	13.0
827.638611	13.0
845.627991	11.0
854.768738	13.0
882.877625	13.0
1014.8349	13.0
1115.783081	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212003
PEPMASS=442.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_2-chloro-6-methyl-nicotinic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCNCCCNC(=O)c2cc3ccccc3[nH]2)c(Cl)n1
INCHI=InChI=1S/C23H28ClN5O2/c1-16-9-10-18(21(24)28-16)22(30)26-13-5-4-11-25-12-6-14-27-23(31)20-15-17-7-2-3-8-19(17)29-20/h2-3,7-10,15,25,29H,4-6,11-14H2,1H3,(H,26,30)(H,27,31)
INCHIAUX=DTJRTDYLWKZKLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212003
SCANS=520
115.086838	1097.116699
130.067459	38.612171
144.08046	181.369995
153.066635	70.807045
158.098495	106.372238
168.080856	154.558044
181.064362	7225.831055
181.077377	157.278885
182.089539	60.919952
186.091431	5893.07959
186.115768	12.852241
250.122696	1253.119507
255.150528	52.175964
282.160065	285.371307
295.143097	338.620239
313.154297	7719.513184
314.142059	11.886812
314.173767	62.633377
480.230621	956.736023
497.271912	23.684526
498.238403	4810.204102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212004
PEPMASS=422.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_2,5-dimethoxybenzoic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCNCCCCNC(=O)CCCC(C)=O)c1
INCHI=InChI=1S/C22H35N3O5/c1-17(26)8-6-9-21(27)24-14-5-4-12-23-13-7-15-25-22(28)19-16-18(29-2)10-11-20(19)30-3/h10-11,16,23H,4-9,12-15H2,1-3H3,(H,24,27)(H,25,28)
INCHIAUX=PTIBXHATFVGOTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212004
SCANS=521
105.070053	166.0
107.082054	85.0
109.100281	98.0
115.086632	2337.66626
115.109558	96.0
116.046669	13.0
116.070473	1646.737305
117.053841	23.0
118.060242	133.0
119.085579	238.0
123.118538	75.0
130.063278	496.289795
130.073349	120.0
132.029526	138.0
133.095474	894.923218
133.103149	243.076797
134.244034	47.0
135.117096	189.0
144.080032	393.0
148.625458	121.0
149.519073	96.0
150.017563	418.0
157.966217	13.0
158.098495	113.0
159.160751	13.0
160.885284	40.0
161.132126	3538.025391
161.780991	29.0
162.148773	101.0
163.935623	14.0
167.073471	84.0
168.079605	701.0
179.920227	13.0
181.064362	870.0
181.089233	89.0
186.083328	182.0
186.091476	9584.018555
186.106308	353.75
186.12648	80.0
187.156403	53.0
190.330399	35.0
201.140213	13.0
203.436569	90.0
213.559418	12.0
218.668884	69.0
219.076019	992.584045
221.742981	13.0
222.184769	550.0
224.10202	14.0
226.112045	87.0
236.101944	235.0
236.127838	13.0
249.201309	141.0
255.1492	331.0
265.132385	134.0
267.204895	1017.787598
267.21817	95.0
268.199799	86.0
272.17807	203.0
277.183594	13.0
282.108948	817.743225
282.163483	28.0
283.10614	160.0
285.035889	86.0
285.216949	7207.744141
285.237427	131.0
285.303741	29.0
285.359467	13.0
285.725708	88.0
286.150635	59.0
286.174561	69.0
286.259583	109.0
286.272858	18.0
286.79129	41.0
289.077911	43.0
297.767487	43.0
300.17041	306.0
301.200287	85.0
314.142059	12.0
316.688721	114.0
318.181732	2549.185303
318.202606	46.0
319.17868	255.0
325.37558	12.0
338.211609	59.0
395.033112	12.0
411.158295	75.0
423.226318	13.0
434.283295	136.0
442.662964	12.0
452.218689	319.0
452.290741	943.606384
452.327759	68.0
454.447998	58.0
469.18512	121.594116
469.214142	65.0
469.911804	63.0
469.945862	60.0
470.22699	728.62915
470.242126	107.0
470.255737	118.0
470.302551	6366.1875
470.361328	115.0
471.462189	13.0
472.94339	51.0
473.878326	22.0
474.194336	25.0
535.88385	12.0
544.073547	12.0
622.690491	13.0
649.770386	12.0
808.118286	47.0
882.784302	31.0
967.332275	12.0
1083.627686	12.0
1088.45166	12.0
1104.281616	13.0
1108.56543	12.0
1179.529297	13.0
1192.944458	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212005
PEPMASS=546.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_spermidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C33H34FN3O2/c34-31-24-29(18-19-30(31)27-12-5-2-6-13-27)33(39)37-23-9-21-35-20-7-8-22-36-32(38)28-16-14-26(15-17-28)25-10-3-1-4-11-25/h1-6,10-19,24,35H,7-9,20-23H2,(H,36,38)(H,37,39)
INCHIAUX=ROBPRSGFYVMVIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212005
SCANS=522
100.113396	46.519569
105.068459	632.748901
108.080879	7387.265625
109.090332	60.944031
117.071304	546.728394
125.96627	12.048545
126.01326	63.755531
126.03302	37.670334
126.044281	29.698429
126.091476	88011.601562
126.104401	1102.109741
126.11306	13.762166
126.148338	17.876181
126.226494	32.13913
126.388359	22.790323
126.839722	38.858574
126.906128	25.452234
126.915604	20.463606
127.006668	11.862678
127.045334	17.502802
127.053658	29.997131
127.087265	453.775299
127.146255	38.730194
127.204987	15.688693
127.273987	25.601776
127.289124	17.800787
127.744522	65.117783
145.065475	540.839294
145.100708	364.315247
147.080475	32.675694
154.121338	153.330322
181.063858	76.925087
198.127365	692.167236
202.156647	193.452759
214.156586	95.370621
237.129456	289.888062
265.12439	75.211777
265.163055	60.363701
275.144684	150.600815
318.2211	250.93454
319.223633	72.694283
346.212708	41.946617
346.218262	2267.001709
347.235718	94.254425
347.801666	12.798168
364.228882	147.672028
392.258942	459.031433
436.24823	4042.953125
436.30426	21.199612
437.246002	28.961872
437.297668	262.84729
438.303558	195.57843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212006
PEPMASS=470.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_O-acetyl-mandelic-acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCNCCCCNC(=O)C(OC(C)=O)c2ccccc2)c(C)c1
INCHI=InChI=1S/C26H35N3O5/c1-19-18-22(33-3)12-13-23(19)25(31)28-17-9-15-27-14-7-8-16-29-26(32)24(34-20(2)30)21-10-5-4-6-11-21/h4-6,10-13,18,24,27H,7-9,14-17H2,1-3H3,(H,28,31)(H,29,32)
INCHIAUX=LTVBWECEOUJIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212006
SCANS=523
101.07093	9053.086914
103.123093	39001.773438
103.1315	1360.003418
129.067627	18.568472
129.093018	2409.329834
129.102036	611168.0625
129.110352	12243.529297
129.117172	6818.987305
129.12146	1944.723633
129.130173	231.089661
129.685776	13.937847
129.928391	528.928284
129.973053	616.261597
129.993652	344.884399
130.066025	34.130325
130.085846	229.162506
130.098755	4745.398926
130.153076	17.292692
130.166504	195.163208
130.194275	541.372192
130.223267	602.164368
130.420151	289.121704
158.096375	1949.723022
160.110336	23.214659
173.11795	37.512772
174.101974	43.243305
174.127258	999.917358
174.161133	6184.643066
174.173599	1616.383667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212007
PEPMASS=174.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc2ccccc2n1
INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212007
SCANS=524
100.981941	66.679596
101.038506	72246.046875
101.04583	1088.063965
101.055618	115.555145
101.578743	15.823423
102.033905	5721.818848
116.402328	320.764984
119.049767	16887.175781
120.04348	1357.790161
120.952103	847.846985
126.033264	1395.652832
127.042015	125.076775
127.975006	11.198114
127.99614	80.033638
128.028381	58.447041
128.036407	45.419659
128.049591	495459.25
128.059174	5857.562012
128.064285	5488.023926
128.071762	42.171162
128.074951	23.468157
128.597488	11.959514
128.61409	24.357117
128.672501	32.028755
128.731171	111.551796
128.789078	33.838921
128.837906	1315.511108
128.917435	13.319105
129.029694	32.342617
129.045807	23006.773438
129.101486	24646.541016
129.116608	4128.611816
129.173935	16.336277
130.038498	1922.667358
130.041641	2140.277588
130.361618	132.365875
130.534851	549.553711
138.951889	172.759964
146.05986	69698.117188
146.070419	4726.376953
146.076431	851.187195
156.043701	13660.082031
156.961945	106.396469
157.043304	1887.346069
174.054184	10610.571289
174.974533	44.017105
594.1026	88.328827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212008
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212008
SCANS=525
108.04454	12319.297852
108.051178	299.582001
108.057098	136.164658
109.040283	182.560013
110.059479	422.665039
111.993439	162.123413
126.010147	131.693512
126.051361	257.513062
126.056602	1220.802368
127.018341	656.117798
128.025391	1990.21582
128.037338	34.719151
136.029739	342.239624
136.039246	28033.03125
136.048798	704.695801
136.054367	208.541931
136.117645	44.910065
136.895691	10.930878
154.007477	912.220947
154.050232	2132.890625
154.058365	128.904068
171.98851	180.958649
172.016083	31467.3125
172.029465	914.172791
173.008057	358.378357
173.06015	13.846928
173.190552	15.578798
229.78508	12.884604
474.899078	23.017132
519.218201	39.888985
616.31073	22.064243
849.779968	17.041685
1001.48999	45.5019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212009
PEPMASS=498.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cccc(-n2cnnn2)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C24H19N9O4/c34-21-8-7-16(11-22(21)35)9-10-31(23(36)17-3-1-5-19(12-17)32-14-25-27-29-32)24(37)18-4-2-6-20(13-18)33-15-26-28-30-33/h1-8,11-15,34-35H,9-10H2
INCHIAUX=PMAAVDZFFCMDEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212009
SCANS=526
102.128532	131.0
107.994209	35.0
112.039978	84.0
123.04718	130.0
124.019554	875.0
124.026489	160.0
125.797623	12.0
125.942108	23.0
132.045837	85.0
133.063889	106.0
135.575806	13.0
140.275467	13.0
149.045151	96.0
150.066971	75.0
157.502747	156.0
158.274414	13.0
165.055679	475.0
168.071793	96.0
173.082886	71.0
176.365067	13.0
180.063538	96.0
180.806152	46.0
184.405624	13.0
191.571823	13.0
195.081085	99.0
208.061554	87.0
230.08992	61.0
247.058807	40.0
254.099503	162.0
257.079956	65.0
263.121002	13.0
269.082642	231.0
269.095612	96.0
274.070251	162.0
278.290741	43.0
284.087372	120.0
296.340912	13.0
297.120087	106.0
300.088654	238.0
305.113464	125.0
312.085907	1440.0
313.082306	138.0
358.130219	794.793884
385.193329	71.0
409.122528	96.0
432.556763	13.0
437.904114	102.0
440.890167	150.0
449.186554	86.0
451.149323	112.0
452.124084	1856.50354
452.170685	85.0
452.227478	260.0
453.14328	95.190475
453.173187	127.0
453.527649	13.0
453.541016	128.0
455.238434	143.0
459.177704	13.0
470.255676	44.0
471.960175	13.0
496.178101	102.0
497.158173	88.0
497.182007	301.0
497.193298	295.0
497.266724	142.0
498.167999	339.0
500.198975	97.0
500.293823	92.0
604.267395	13.0
653.506836	13.0
740.02832	13.0
837.20874	13.0
844.915527	13.0
943.312988	13.0
1059.81189	13.0
1078.051025	13.0
1175.153198	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212010
PEPMASS=339.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methoxyquinoline-4-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCCc2ccc(O)c(O)c2)c2ccccc2n1
INCHI=InChI=1S/C19H18N2O4/c1-25-18-11-14(13-4-2-3-5-15(13)21-18)19(24)20-9-8-12-6-7-16(22)17(23)10-12/h2-7,10-11,22-23H,8-9H2,1H3,(H,20,24)
INCHIAUX=KTVUWPLHCGVGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212010
SCANS=527
102.131706	81.0
104.617981	13.0
106.041275	131.0
107.301659	13.0
117.891441	13.0
119.049408	206.0
121.063904	346.0
128.04953	526.0
129.063339	83.0
137.058517	220.0
139.07637	81.0
146.072769	81.0
148.35759	13.0
149.05925	174.0
152.046768	576.525391
152.059097	134.0
156.043518	139.0
165.071823	13.0
167.07016	1883.0
168.316223	13.0
173.07048	140.0
173.091141	183.0
173.721939	70.0
176.081512	11.0
178.085831	112.0
186.075089	154.0
186.092224	119.0
193.480835	13.0
207.117935	85.0
223.24231	13.0
241.501373	13.0
245.826019	13.0
288.562744	13.0
307.107086	353.0
307.336914	100.0
339.132812	1624.0
356.27655	13.0
380.534454	13.0
453.367126	13.0
465.052368	13.0
475.597565	13.0
498.135681	13.0
521.295959	13.0
536.815002	13.0
573.896179	13.0
599.089661	13.0
606.462341	15.0
779.629578	13.0
786.133423	13.0
799.897156	13.0
833.504578	13.0
872.2323	13.0
890.922424	13.0
936.475647	13.0
941.692871	15.0
948.046204	13.0
976.635498	13.0
990.664246	13.0
998.053467	13.0
1071.151978	13.0
1101.735962	13.0
1142.848022	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212011
PEPMASS=433.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_4-fluoro-2-methylbenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C25H21FN2O4/c1-15-12-18(26)7-8-19(15)24(31)28(11-10-16-6-9-22(29)23(30)13-16)25(32)21-14-17-4-2-3-5-20(17)27-21/h2-9,12-14,27,29-30H,10-11H2,1H3
INCHIAUX=PLVPHPTWUSGSEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212011
SCANS=528
137.061005	42.876366
151.022949	61.195065
433.119995	194.662674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212012
PEPMASS=480.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_4-pentynoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)N(CCc1ccc(O)c(O)c1)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C
INCHI=InChI=1S/C28H33NO6/c1-6-7-8-25(33)29(14-12-21-9-10-23(31)24(32)17-21)26(34)15-19(2)11-13-28(35)20(3)16-22(30)18-27(28,4)5/h1,9-11,13,15-17,31-32,35H,7-8,12,14,18H2,2-5H3/b13-11?,19-15-
INCHIAUX=AYJYNUFHIBXOCP-BHYOCZSVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212012
SCANS=529
121.028999	111.339272
164.072464	55.807144
166.087357	744.807739
178.087341	397.306396
221.092102	69.31385
254.103516	156.284836
267.134186	317.756195
434.192413	442.965881
454.137451	67.541496
480.163513	531.171021
480.180573	81.934746
480.236603	632.151001
482.196594	54.479057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212013
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212013
SCANS=530
105.069672	722.506409
107.085922	2106.797363
107.101639	23.373737
111.043076	798.464722
119.086441	45.609795
120.01767	36.775455
120.952919	200.890182
121.100571	54.075718
122.948616	84.868179
123.084869	27.968044
133.101578	1120.951904
133.110184	43.538567
135.117752	7920.205078
135.13205	99.715683
138.963882	115.262901
140.958893	109.258728
140.96431	42.260178
151.113525	1659.409302
161.096649	173.173584
179.107513	1299.764648
180.137314	47.649086
181.122482	22367.691406
181.13942	32.266159
181.19072	12.696756
426.710022	77.26516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212014
PEPMASS=411.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_1H-indole-2-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C23H26N2O5/c26-13-5-1-2-8-22(29)25(12-11-16-9-10-20(27)21(28)14-16)23(30)19-15-17-6-3-4-7-18(17)24-19/h3-4,6-7,9-10,14-15,24,26-28H,1-2,5,8,11-13H2
INCHIAUX=LAXHEZSKGKUHBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212014
SCANS=531
121.028709	1919.296143
130.065491	257.404541
137.060104	541.524414
154.087555	253.941437
158.096497	281.209167
168.08284	391.269684
184.075195	121.260338
186.092209	297.062256
212.071091	376.760864
222.112656	166.294296
230.087799	106.798225
258.111755	2424.490723
411.194061	741.58075
412.214325	124.526779
413.090454	532.160461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212015
PEPMASS=452.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cc(C)n(C)n2)ccc1O
INCHI=InChI=1S/C24H25N3O6/c1-15-12-18(25-26(15)2)24(32)27(11-10-17-4-7-19(28)21(30)13-17)23(31)9-6-16-5-8-20(29)22(14-16)33-3/h4-9,12-14,28-30H,10-11H2,1-3H3
INCHIAUX=FMSHWNOHSPTSBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212015
SCANS=532
102.128532	117.0
113.058029	125.0
119.052185	166.0
120.265114	43.0
123.078537	156.0
125.093987	112.0
133.060257	89.0
135.042633	1433.0
150.030426	102.0
153.036774	125.0
154.93309	13.0
165.05571	1021.0
166.061417	188.0
305.308258	13.0
324.933716	13.0
340.152435	140.0
376.720459	13.0
381.122925	75.0
388.641052	13.0
406.059509	13.0
415.174286	77.0
420.155823	142.0
430.677307	13.0
450.145752	109.0
451.140259	194.0
451.154449	228.0
452.107239	138.0
452.178009	3130.933594
452.290924	98.0
453.135193	360.607941
453.149597	629.392029
453.203247	98.0
454.145844	2318.9375
454.615326	65.0
455.469666	15.0
455.670807	38.0
467.684357	13.0
567.906921	13.0
735.710876	13.0
987.12793	11.0
1008.280945	13.0
1015.995789	11.0
1093.119873	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212016
PEPMASS=453.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoronicotinic-acid_4-hydroxy-3-methoxycinnamic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cccnc2F)ccc1O
INCHI=InChI=1S/C24H21FN2O6/c1-33-21-14-15(5-8-19(21)29)6-9-22(31)27(24(32)17-3-2-11-26-23(17)25)12-10-16-4-7-18(28)20(30)13-16/h2-9,11,13-14,28-30H,10,12H2,1H3
INCHIAUX=YBAYIOHQXVTOSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212016
SCANS=533
102.128532	117.0
113.058029	125.0
119.052185	166.0
120.265114	43.0
123.078537	156.0
125.093987	112.0
133.060257	89.0
135.042633	1433.0
150.030426	102.0
153.036774	125.0
154.93309	13.0
165.05571	1021.0
166.061417	188.0
305.308258	13.0
324.933716	13.0
340.152435	140.0
376.720459	13.0
381.122925	75.0
388.641052	13.0
406.059509	13.0
415.174286	77.0
420.155823	142.0
430.677307	13.0
450.145752	109.0
451.140259	194.0
451.154449	228.0
452.107239	138.0
452.178009	3130.933594
452.290924	98.0
453.135193	360.607941
453.149597	629.392029
453.203247	98.0
454.145844	2318.9375
454.615326	65.0
455.469666	15.0
455.670807	38.0
467.684357	13.0
567.906921	13.0
735.710876	13.0
987.12793	11.0
1008.280945	13.0
1015.995789	11.0
1093.119873	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212017
PEPMASS=234.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C10H13NO4/c12-6-10(15)11-4-3-7-1-2-8(13)9(14)5-7/h1-2,5,12-14H,3-4,6H2,(H,11,15)
INCHIAUX=HWZLQQHATHNXJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212017
SCANS=534
104.059448	5329.625977
109.065224	86.010529
110.989426	83.743355
119.049416	1434.05835
137.059219	16498.982422
167.250214	447.396729
989.715393	374.276886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212018
PEPMASS=276.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)nn1C
INCHI=InChI=1S/C14H17N3O3/c1-9-7-11(16-17(9)2)14(20)15-6-5-10-3-4-12(18)13(19)8-10/h3-4,7-8,18-19H,5-6H2,1-2H3,(H,15,20)
INCHIAUX=HCKFKZKBOXLZKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212018
SCANS=535
107.06041	165.66423
109.062927	187.51059
119.049454	516.175659
126.011581	1570.563354
137.060318	1834.533447
147.054901	101.897186
149.070663	296.623413
154.005493	6398.945312
156.00148	186.369278
156.022751	181.193298
171.031113	380.954559
307.084229	8236.302734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212019
PEPMASS=328.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C16H16FNO4/c1-22-14-4-2-3-11(17)15(14)16(21)18-8-7-10-5-6-12(19)13(20)9-10/h2-6,9,19-20H,7-8H2,1H3,(H,18,21)
INCHIAUX=JVVHQJXWAVFXKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212019
SCANS=536
106.06636	71.27887
107.048744	325.195038
107.069534	22.232677
108.053108	60.155563
108.081032	185.936264
109.064857	3676.642822
109.076363	26.992981
109.790642	14.08238
110.080864	17.128912
119.049057	21229.162109
119.057259	37.912476
119.06028	938.825195
119.065613	216.83934
119.117088	19.104399
119.696747	12.049721
119.841042	12.534453
120.223747	11.080999
123.051376	18.470512
125.485237	23.196829
126.091454	1387.911499
126.097176	386.392426
126.106087	17.695425
135.043732	154.861832
136.048019	72.325317
136.077576	39.458893
136.953552	12.463716
136.993759	20.33016
137.01059	14.858604
137.023453	28.659946
137.03952	153.648605
137.047562	63.038746
137.059738	78656.179688
137.071365	2011.320435
137.076096	264.99408
137.083908	997.220947
137.089752	17.680679
137.175903	25.337418
137.205368	23.015804
137.258743	21.759827
137.277725	11.602792
137.464111	19.685202
137.534088	34.284492
137.616989	13.218591
137.651382	11.760058
137.714905	10.557612
137.780807	19.841425
137.807449	23.272085
137.877579	17.604221
138.197769	12.724456
138.38266	14.31761
138.528809	11.744153
138.934479	12.469192
151.040161	28.287083
152.070633	873.041992
152.108597	47.603046
154.086487	19499.603516
154.098801	93.028854
154.104538	26.729677
154.114288	29.649658
155.098145	24.988214
162.055161	181.511215
163.038055	40.983482
180.065659	2461.116699
180.509247	13.810551
191.072174	33.888912
234.144653	25.207483
245.117447	74.870888
262.143982	12446.131836
262.161224	96.687363
262.169983	30.271355
262.183533	10.994267
263.156891	120.508926
679.766541	83.184311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212020
PEPMASS=306.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C16H16FNO4/c1-22-14-4-2-3-11(17)15(14)16(21)18-8-7-10-5-6-12(19)13(20)9-10/h2-6,9,19-20H,7-8H2,1H3,(H,18,21)
INCHIAUX=JVVHQJXWAVFXKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212020
SCANS=537
107.049759	213.439499
109.064949	638.355408
109.071335	76.669472
116.106422	626.494263
119.049515	24620.410156
119.063095	129.968658
137.059753	61517.582031
137.06871	4770.135254
137.079483	681.762268
138.093201	32.345005
138.695343	15.695374
151.084503	101.219185
154.086746	15657.53418
154.10141	48.907574
252.15947	1335.163086
253.155243	137.084045
516.530396	175.741623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212021
PEPMASS=423.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoronicotinic-acid_3(p-tolyl)propionic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2cccnc2F)cc1
INCHI=InChI=1S/C24H23FN2O4/c1-16-4-6-17(7-5-16)9-11-22(30)27(24(31)19-3-2-13-26-23(19)25)14-12-18-8-10-20(28)21(29)15-18/h2-8,10,13,15,28-29H,9,11-12,14H2,1H3
INCHIAUX=WZHOPZPWNYIXNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212021
SCANS=538
102.953957	190.0
109.066063	829.0
109.928741	24.0
119.049797	4063.268066
119.783333	40.0
119.994858	28.0
120.135979	56.0
120.680573	41.0
122.471191	201.0
127.69133	190.0
137.029877	111.0
137.059708	9221.557617
137.07016	317.612854
137.083191	121.0
137.147552	23.0
153.036774	191.0
154.950577	1543.9104
156.947006	652.0
158.727219	47.0
158.960785	89.0
171.882401	86.0
172.959793	182.0
178.19693	190.0
182.614197	108.0
182.699097	136.0
182.754288	98.0
182.896576	97.0
182.913574	83.0
182.944183	32802.757812
182.957626	1121.95166
182.970612	100.0
183.238708	190.0
183.519455	26.0
183.766342	54.0
183.964401	101.0
183.975052	49.0
184.2052	38.0
184.401352	38.0
184.407761	30.0
184.490936	23.0
184.672318	25.0
184.941849	10713.0
184.95723	443.0
184.969101	108.0
185.610474	55.0
185.666107	57.0
185.993683	56.0
186.02153	61.0
186.336548	45.0
186.744125	34.0
186.937332	53.0
187.670303	56.0
189.421448	190.0
191.337128	201.0
197.133133	201.0
199.971161	260.66394
201.967621	157.22641
204.906494	61.0
206.891968	201.0
207.932449	221.0
223.007706	201.0
227.770615	190.0
232.80426	209.0
235.765961	201.0
246.762665	201.0
248.958374	201.0
276.35791	201.0
290.026642	201.0
311.431	201.0
318.065308	94.0
318.998749	77.0
322.988831	190.0
336.002686	44.0
336.012299	302.725006
336.023804	5083.274902
336.06601	27.0
336.673798	41.0
336.797729	26.0
337.037018	75.0
337.045654	24.0
338.021545	1227.343506
338.913788	44.0
359.22345	190.0
473.230316	201.0
488.382843	190.0
493.756622	190.0
525.651184	190.0
554.32782	76.0
569.180237	201.0
593.735168	201.0
638.830994	190.0
644.831299	190.0
716.043518	201.0
764.859863	190.0
773.641968	201.0
883.717651	201.0
887.718811	201.0
1041.221436	190.0
1054.8479	190.0
1055.133545	201.0
1062.759033	201.0
1132.327637	66.0
1162.888184	201.0
1164.40979	201.0
1165.868042	201.0
1170.806885	190.0
1171.365845	201.0
1187.071167	190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212022
PEPMASS=262.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C15H19NO3/c1-2-3-4-5-6-15(19)16-10-9-12-7-8-13(17)14(18)11-12/h1,7-8,11,17-18H,3-6,9-10H2,(H,16,19)
INCHIAUX=WXEIAKGIMIZSIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212022
SCANS=539
105.070343	54.267876
109.065071	632.634033
113.039688	1824.462769
113.045601	21.66984
119.049217	7871.699219
119.059692	24.13801
119.06498	61.414566
122.965309	42.440521
122.985855	40.411545
122.999184	29.904699
123.024162	88140.140625
123.036163	3035.429932
123.042511	57.501236
123.047737	22.110392
123.053406	232.437027
123.068443	19.491726
123.109474	16.740955
123.151779	21.942858
123.223206	16.823786
123.602402	32.331253
123.630653	22.064112
123.636108	31.652853
123.676918	10.137598
123.887436	14.952939
123.942551	23.862724
124.00779	19.890547
124.044769	13.204683
124.153542	24.30534
124.193924	20.37224
124.267708	10.898979
124.318092	18.45759
124.329231	16.247902
124.342072	12.146331
124.416573	21.505459
124.635696	10.30639
124.889763	93.176186
124.944717	10.579449
137.05983	15511.820312
137.07251	48.752308
140.050308	1220.279053
171.567505	87.470993
244.05661	28.565365
258.092041	85.494301
259.077789	381.712891
259.097168	59.210381
276.102814	2641.121582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212023
PEPMASS=310.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-2-methylbenzoic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C16H17NO4/c1-10-12(3-2-4-13(10)18)16(21)17-8-7-11-5-6-14(19)15(20)9-11/h2-6,9,18-20H,7-8H2,1H3,(H,17,21)
INCHIAUX=JDACROQJZRYNGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212023
SCANS=540
105.070869	62.217201
133.067383	84.824188
137.023422	46.576481
142.02478	43.297672
192.065643	39.925625
255.13298	59.83997
270.071686	249.860596
270.080719	74.06369
403.08667	115.297005
421.099365	250.786469
447.135132	84.111916
449.127533	91.447021
449.133331	105.31076
449.154938	31.257635
465.191345	73.832024
467.140503	706.755005
467.15979	33.345024
509.216309	34.492126
511.127411	242.675461
511.168732	59.376629
511.177704	17.268009
511.207733	358.943726
512.15094	30.448303
512.227478	66.618362
513.185425	38.064995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212024
PEPMASS=354.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formic-acid_4-trifluoromethyl-benzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1ccc(O)c(O)c1)C(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C17H14F3NO4/c18-17(19,20)13-4-2-12(3-5-13)16(25)21(10-22)8-7-11-1-6-14(23)15(24)9-11/h1-6,9-10,23-24H,7-8H2
INCHIAUX=ZJXCYCXPNILLIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212024
SCANS=541
103.018074	453.350891
107.049805	177.372131
107.056465	28.872843
109.064995	1130.52356
119.034378	33.94273
119.049065	11050.986328
119.059769	104.167503
119.066933	40.652626
119.107033	10.681779
119.985909	12.890021
136.052414	52.741333
136.882812	24.764559
136.99678	77.249931
137.026642	49.200512
137.041168	105.3619
137.059738	43820.175781
137.073761	438.253265
137.355484	20.188627
137.618835	14.435651
137.903473	16.333647
137.935226	15.62042
137.972809	18.754015
138.096817	12.176341
138.113052	18.118807
138.318008	16.894073
138.415237	12.13038
138.519424	15.66226
149.009491	83.900787
152.070648	84.195152
153.941528	165.90564
155.942841	37.681171
169.936813	374.478241
171.935471	135.347626
181.936508	6408.222168
181.952789	96.918854
181.960373	91.355629
183.933548	2770.308594
183.95372	51.924465
197.929565	214.27298
198.963333	54.61047
199.930801	106.070526
200.960526	65.50267
224.977509	91.679871
227.929321	14525.052734
227.944656	155.837097
227.958344	54.009243
228.946472	119.889168
229.296341	31.671932
229.927109	6401.227051
229.948761	77.828163
244.957443	232.689301
246.95256	151.491821
270.973511	50.7854
363.981079	640.122437
363.994354	74.903671
365.977295	464.590393
381.008789	7232.213867
381.190399	52.263386
382.028961	48.575436
383.006042	4125.148438
383.021912	142.001801
383.037689	34.657764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212025
PEPMASS=290.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-fluoro-2-methylbenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C16H16FNO3/c1-10-8-12(17)3-4-13(10)16(21)18-7-6-11-2-5-14(19)15(20)9-11/h2-5,8-9,19-20H,6-7H2,1H3,(H,18,21)
INCHIAUX=OWCBICFMGXJHMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212025
SCANS=542
107.048859	253.595581
107.085052	42.791454
109.028893	31.221987
109.06427	4830.33252
109.074173	67.476593
109.509666	21.538992
118.956245	18.393158
118.964989	25.511286
118.975784	61.255066
118.995415	44.543644
119.006035	38.231106
119.017929	43.515701
119.02626	66.624306
119.033363	15.128785
119.03965	132.202835
119.049149	145849.265625
119.061623	4694.945801
119.07621	13.213857
119.141632	33.821156
119.164261	17.090635
119.365929	135.804276
119.372772	73.568535
119.489113	13.56774
119.53772	25.515102
119.55629	15.97324
119.592796	13.688173
119.609863	11.428286
119.6213	18.735178
119.637375	21.017746
119.702187	20.762716
119.73214	26.390963
119.74852	19.860205
119.766647	18.963404
119.774315	26.432945
119.779663	15.549889
119.802818	26.274687
119.829407	23.137234
119.83905	14.157391
119.858063	13.222984
119.885345	24.091501
119.895836	17.848761
119.91304	27.989841
119.920654	20.439539
119.932655	28.552444
119.968643	17.406618
119.971817	30.119701
119.984535	14.395308
119.99958	25.316914
120.014725	12.232459
120.027443	28.794695
120.073921	57.430386
120.166603	14.610195
120.190468	22.692535
120.19796	13.859188
120.249001	17.798374
120.351898	13.2448
120.371124	16.572277
120.415627	16.366747
120.429077	11.758626
120.445564	10.660997
120.469177	13.512116
120.517586	12.720746
120.523788	12.354205
120.541	34.456738
120.566154	10.459786
120.835297	17.35471
120.850372	16.437967
120.914421	12.456409
121.028992	146.835602
121.087051	33.986897
121.117622	13.838978
121.70713	10.991197
126.494812	30.98181
135.044052	100.409668
135.118546	58.303818
136.075836	1385.656982
136.088715	66.541122
137.017822	19.999531
137.042694	38.700058
137.04808	36.257576
137.059982	19097.427734
137.082932	26.537378
137.087906	21.423426
137.910217	14.762424
137.995804	12.88018
138.075241	14.733835
138.557175	18.615974
138.91713	11.151174
152.069214	53.29723
152.077652	26.252462
162.089767	84.111778
180.065659	42.967854
195.175568	18.025558
198.086914	79.822067
226.11821	65.816811
227.120331	31.283106
228.124512	53.174522
254.119537	33.578396
255.100082	123.764885
255.106949	15.851906
271.177216	92.868843
272.128143	3441.885986
273.143402	57.239326
929.241821	142.891663
1142.285278	124.853577
1199.897949	47.480217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212026
PEPMASS=381.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromo-3-nitrobenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1Br
INCHI=InChI=1S/C15H13BrN2O5/c16-14-10(2-1-3-11(14)18(22)23)15(21)17-7-6-9-4-5-12(19)13(20)8-9/h1-5,8,19-20H,6-7H2,(H,17,21)
INCHIAUX=BDCPGWSNQTXYNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212026
SCANS=543
138.065063	112.0
362.278107	11.0
623.09021	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212027
PEPMASS=272.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
INCHI=InChI=1S/C16H17NO3/c1-11-2-5-13(6-3-11)16(20)17-9-8-12-4-7-14(18)15(19)10-12/h2-7,10,18-19H,8-9H2,1H3,(H,17,20)
INCHIAUX=SDPUPOMCIDZKAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212027
SCANS=544
105.034828	65.850388
106.041588	470.7612
108.05835	90.511642
109.065086	1771.488403
109.076042	52.297836
119.049225	5499.001465
119.062706	27.707018
124.042747	50.759747
124.05217	5126.824219
124.068527	67.85096
125.067642	22.221413
125.211708	13.51172
125.314514	12.82888
134.036301	159.525558
135.036789	18.212097
135.04422	1528.970215
136.051926	5343.827148
136.066254	79.444038
137.059631	15966.225586
137.069931	330.850769
137.0755	153.30072
137.088303	98.587425
137.118073	16.097279
137.326508	13.387644
137.627106	12.301992
137.804123	23.282263
137.817703	10.94014
138.073166	41.832584
138.08728	18.23851
150.055969	172.751572
151.062469	1010.480896
151.068771	23.72859
152.070602	2898.556396
152.083618	75.589508
164.074829	52.364513
202.935181	1071.57959
202.944122	49.705547
204.952393	197.81778
217.921387	1017.242249
217.936035	62.914917
220.946106	59.890678
230.939789	132.620285
232.92955	24.501001
232.945587	5909.166992
232.957901	236.636383
232.970459	29.430712
232.981628	27.035416
233.945053	51.642864
235.157669	18.55324
250.955444	104.770424
260.873688	19.478142
260.885071	34.054127
260.895813	47.259922
260.918396	100.976608
260.926361	100.548973
260.940765	84280.132812
260.960358	856.139038
260.980865	50.019474
261.083374	15.374238
261.410828	30.966295
261.421936	29.061201
261.700195	13.992768
261.790253	11.679094
261.805511	12.301187
261.820343	24.754015
261.866516	21.875416
261.909729	21.738073
261.919952	17.175667
261.979675	11.699996
261.993866	24.817902
262.121338	11.402842
262.152344	16.815817
262.266663	14.758924
262.276703	29.276913
262.362457	19.571154
262.376495	19.99519
262.731354	11.841395
263.38092	10.397732
277.965515	466.395508
287.111328	44.171795
287.11853	35.89349
303.984131	53.477856
396.007568	34.334686
396.988617	78.53109
396.994507	49.295357
396.99826	22.965994
414.019714	17017.791016
414.04245	175.795181
414.048492	16.662533
415.066956	35.890652
415.236633	11.876192
415.906464	10.368539
415.961914	10.05655
418.920532	16.084028
436.004639	231.912842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212028
PEPMASS=455.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_1-adamantanecarboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(Cl)cn1)N(CCc1ccc(O)c(O)c1)C(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C25H27ClN2O4/c26-19-2-3-20(27-14-19)23(31)28(6-5-15-1-4-21(29)22(30)10-15)24(32)25-11-16-7-17(12-25)9-18(8-16)13-25/h1-4,10,14,16-18,29-30H,5-9,11-13H2
INCHIAUX=ANIPGTBLYLXXIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212028
SCANS=545
102.127388	199.0
106.04451	128.0
107.086365	155.0
109.464859	22.0
119.050476	225.0
122.920029	11.0
123.044456	593.0
123.066345	143.0
123.292953	55.0
135.046204	394.019775
137.024353	108.0
137.061127	188.0
157.469238	13.0
160.051758	98.0
171.156311	13.0
179.082779	82.0
182.069138	232.0
190.048828	53.0
207.066269	1798.0
207.882629	61.0
216.387222	13.0
228.282883	13.0
229.088043	31.0
242.566711	12.0
269.077606	168.0
292.696777	13.0
312.082672	91.0
317.09967	34.0
341.074219	200.0
358.127411	513.0
359.116272	109.0
359.476501	35.0
360.144409	390.0
360.173645	92.0
393.13736	13.0
527.395447	12.0
554.113342	12.0
637.497925	13.0
650.77948	13.0
660.882996	12.0
827.060181	13.0
864.715637	13.0
874.999023	12.0
947.98822	12.0
1086.949341	13.0
1133.257935	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212029
PEPMASS=308.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
INCHI=InChI=1S/C17H19NO3/c1-2-12-3-6-14(7-4-12)17(21)18-10-9-13-5-8-15(19)16(20)11-13/h3-8,11,19-20H,2,9-10H2,1H3,(H,18,21)
INCHIAUX=UECKSPVJSIAMPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212029
SCANS=546
104.027985	100.105614
105.033722	9583.662109
105.03952	111.212349
105.044716	166.167328
106.055046	55.078712
107.049911	4340.662598
107.056885	70.829346
107.061829	17.310389
108.051018	152.381683
108.056847	6289.145996
108.063736	20.42939
109.028885	429.929596
111.044006	42.049881
120.020462	107.762047
121.028336	85.993904
121.040123	81.155579
122.035713	3435.464355
124.052361	2250.963135
124.062294	35.162216
125.061295	48.821228
133.028702	252.564407
134.037109	2211.29126
135.035889	44.034466
135.044525	19864.179688
135.053741	1331.768799
135.059097	108.720329
137.02359	315.385559
151.039429	1518.332031
152.046951	50036.742188
152.05397	2493.021484
152.063141	1718.878174
152.144638	50.453537
152.765472	12.242712
152.997925	13.002881
202.932617	205.915787
202.939926	160.25293
204.950211	116.733009
217.922791	2117.970703
217.942719	44.238911
217.951248	25.042139
219.9375	404.825653
219.942902	92.496811
230.939453	66.961967
230.946014	18.490181
232.946716	1761.455566
260.928253	52.127182
260.94046	11302.845703
260.954559	74.42865
260.962006	128.761841
261.928253	1069.988281
261.938293	47.456566
278.950897	1266.900146
339.393951	149.448853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212030
PEPMASS=296.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-benzoic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1cccc(O)c1
INCHI=InChI=1S/C15H15NO4/c17-12-3-1-2-11(9-12)15(20)16-7-6-10-4-5-13(18)14(19)8-10/h1-5,8-9,17-19H,6-7H2,(H,16,20)
INCHIAUX=KWLBVRCVGDRICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212030
SCANS=547
102.055534	244.0
102.804207	141.0
108.045586	266.0
120.725433	13.0
121.048355	143.0
123.045288	387.0
125.027245	124.0
126.05394	251.0
134.024002	131.0
134.560928	13.0
135.044159	127.0
136.038864	202.0
136.053299	728.5
138.065063	131.0
142.048187	74.0
152.032974	497.0
152.039734	106.0
154.046829	117.0
154.083862	86.0
155.285187	11.0
163.040054	89.0
164.032242	110.0
169.034225	167.0
172.096619	116.0
180.067764	62.0
181.036423	37.0
182.043716	97.0
182.062149	110.0
182.079742	125.0
194.443268	13.0
198.039734	429.0
198.075867	83.0
208.0233	250.0
208.060059	205.0
209.073181	89.0
210.077225	197.0
224.052628	131.0
224.059692	82.0
224.087906	62.0
225.026962	218.0
225.102371	103.0
226.068146	324.0
226.105774	238.0
231.034317	13.0
235.076752	69.0
252.053207	166.0
254.064194	691.898071
254.071381	227.101913
267.13855	74.0
270.060486	1048.003174
271.0495	67.0
272.074432	115.0
272.09256	104.0
295.128204	89.0
298.068359	113.0
298.147003	123.0
299.102356	84.0
313.079529	92.0
319.037994	25.0
331.126312	64.0
359.119263	126.0
360.084229	113.0
361.561005	13.0
374.121643	99.0
377.092468	115.0
385.063904	101.0
385.103943	106.0
386.106293	169.0
393.613983	118.0
399.067017	82.0
403.078217	522.826233
404.314392	13.0
404.785065	74.0
405.12326	59.0
413.099945	50.0
416.589966	30.0
423.135773	143.0
423.187469	58.0
431.105957	200.0
432.15509	78.0
445.167877	86.0
448.940277	125.0
449.119049	1015.0
449.159943	85.0
449.206543	157.0
450.092438	40.0
453.982666	66.0
465.201416	100.0
493.187927	127.0
495.12561	97.0
495.139587	95.0
495.163574	502.0
495.17804	50.0
495.195526	111.0
498.991364	13.0
612.868774	11.0
750.730896	13.0
1179.378052	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212031
PEPMASS=346.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_formic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N(C=O)CCc2ccc(O)c(O)c2)c1
INCHI=InChI=1S/C18H19NO6/c1-24-13-4-6-17(25-2)14(10-13)18(23)19(11-20)8-7-12-3-5-15(21)16(22)9-12/h3-6,9-11,21-22H,7-8H2,1-2H3
INCHIAUX=UVRXGINDPIUVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212031
SCANS=548
100.622429	16.655128
100.996162	18.068554
105.070534	93.540253
107.048904	383.151398
109.064713	632.61969
119.038986	28.388659
119.049248	8661.879883
119.060181	164.707321
123.026558	42.610149
123.043694	25.35545
124.961159	17.748144
124.989815	26.778753
124.996063	23.351791
125.003761	23.608341
125.01516	27310.921875
125.028717	386.852112
125.061722	16.735634
126.027443	27.837372
126.035545	18.11544
127.012337	1755.344482
127.019638	54.293167
127.025551	28.00268
127.030998	266.786346
127.036674	43.258179
127.802216	16.573809
128.035355	22.283981
129.02861	45.368198
129.103851	26.561092
133.064346	78.375076
135.058563	24.646385
136.051407	23.072813
136.987335	16.372595
137.051361	62.107479
137.059814	14584.375977
137.070435	257.819763
137.075516	111.403984
137.085236	29.889402
137.943069	30.43511
138.071442	24.710085
138.259583	42.528706
141.009399	443.858124
143.009232	15.318544
143.026138	942.817688
143.031281	30.61162
143.042953	21.618481
145.022232	78.991417
151.021667	33.253796
152.071198	56.043736
152.720352	24.131248
152.738724	22.846762
152.798141	25.71221
152.885315	21.546646
152.90773	16.682392
152.917938	36.84129
152.936951	17.284908
152.943726	28.564678
152.968536	17.99889
152.978409	57.267868
152.993454	89.777878
152.999512	48.882252
153.010101	82888.976562
153.019089	156.311432
153.02356	1716.053101
153.036713	36.11977
153.044968	20.904991
153.186264	16.375309
153.377182	15.488424
153.697952	20.124763
153.751541	20.619457
153.761566	16.699486
153.783127	15.716518
153.798538	16.934652
153.854538	16.710569
153.973633	15.422611
153.984528	30.443735
154.002991	26.36544
154.126862	17.805611
154.706299	18.392721
155.007355	5133.796387
155.014542	62.579739
155.019638	246.08577
155.090057	18.232246
170.037231	509.89151
171.037354	39.214558
178.960419	164.923767
190.122009	87.150276
196.05278	37.330475
196.971756	160.940887
197.972046	18.397308
206.965363	16.615337
219.987534	198.602097
220.98761	28.002399
221.986923	27.150311
235.18158	58.576317
236.183365	42.674992
263.976929	85.054901
264.980438	15.993887
289.059204	30.526447
289.063965	96.154587
290.065735	38.33902
305.117188	18.695162
306.089172	3230.837402
306.103638	30.914972
306.111023	16.789906
306.130768	37.396458
306.217468	22.093176
307.103821	23.491997
308.086426	236.781525
308.105591	15.265891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212032
PEPMASS=293.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1ccc(Cl)cn1
INCHI=InChI=1S/C14H13ClN2O3/c15-10-2-3-11(17-8-10)14(20)16-6-5-9-1-4-12(18)13(19)7-9/h1-4,7-8,18-19H,5-6H2,(H,16,20)
INCHIAUX=XELJXWRKDMDCRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212032
SCANS=549
105.033882	201.003845
105.04287	39.693394
105.069939	2138.955566
105.082779	45.343903
106.041611	1118.775513
106.047806	45.886383
107.049446	14208.955078
107.060822	128.430359
107.068405	34.568768
107.085884	2915.634033
107.092979	54.934673
108.043488	22.910486
109.064796	2730.756104
109.077415	24.107271
115.054344	1269.40625
117.070335	1773.672974
117.080879	70.255844
118.077736	21.33029
119.049164	6334.991211
119.061134	295.931549
119.084297	46.329994
119.656334	20.344481
119.82328	21.108126
120.057625	277.544312
120.067131	17.435423
123.044533	471.520416
125.059906	1035.494995
125.064339	25.243019
133.065262	55.437168
134.036484	137.973526
134.848221	28.045601
134.953552	17.363499
134.998016	26.698706
135.015457	34.073524
135.023392	72.032791
135.035034	31.415426
135.044174	34363.765625
135.051682	44.656712
135.056747	1072.414062
135.063293	80.972404
135.070435	37.797699
135.080841	609.733398
135.08992	17.528597
135.368454	22.477407
137.022797	28.043072
137.034225	28.941784
137.043854	34.561249
137.05069	85.512451
137.059799	14728.464844
137.072067	248.632523
137.078751	22.939972
137.095428	63.123795
137.527786	21.489386
138.018936	17.923864
138.073029	23.671614
151.038467	100.125389
152.044861	34.488625
152.070526	480.142059
162.055618	30.090372
163.075638	2911.589111
163.088165	74.47403
163.986465	33.370365
167.614166	40.233089
178.089584	41.506416
179.034073	1000.168762
179.087769	33.191483
180.065399	31.088524
180.103546	60.827805
181.089783	31.914785
196.062149	84.261986
198.124237	32.043724
206.848602	25.180592
206.886597	17.054827
206.92395	19.343977
206.941666	24.824598
206.950745	45.862728
206.959793	30.814196
206.968903	28.855186
206.985352	27.926168
207.001877	52.086266
207.02272	20.278666
207.031677	23.848917
207.043503	35.18351
207.05217	77.312515
207.065735	88908.070312
207.075058	121.18512
207.083069	1061.207764
207.091858	47.39296
207.171814	21.550106
207.483322	70.466278
207.491791	62.597485
207.869263	29.842115
207.900528	27.429319
207.92215	19.469429
207.969864	18.842945
208.080734	38.181705
208.221832	23.676428
208.238876	20.326982
208.40358	23.6413
208.414642	19.84214
208.424179	17.842173
208.47493	20.974451
208.921448	22.000061
208.930923	19.588692
209.052856	19.418459
224.091873	276.282257
224.10318	38.457058
225.096252	48.861767
270.144257	105.354942
316.151459	57.28722
316.187408	18.65303
332.113037	48.175148
343.116791	45.76062
360.118744	25.225695
360.143982	7792.966797
360.186676	21.539129
362.206848	18.984089
378.153625	41.963856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212033
PEPMASS=300.934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212033
SCANS=550
104.849434	11.0
107.048012	84.0
107.282143	11.0
132.267929	11.0
135.020432	92.0
152.066849	102.0
157.061508	51.0
159.803482	11.0
180.103592	88.0
197.075806	91.0
214.43248	48.0
222.077545	79.0
224.520706	11.0
228.064621	117.0
237.166748	30.0
247.078568	11.0
257.078583	247.0
262.100372	151.0
283.074402	101.0
286.102814	132.0
287.134491	114.0
296.075989	31.0
301.104858	69.0
309.118195	94.0
311.242554	11.0
328.083862	12.0
348.680878	11.0
375.155243	81.0
387.190491	545.684204
389.260559	67.0
403.153046	25.0
409.170197	28.0
409.198792	114.0
410.168365	93.0
428.187469	75.0
429.08493	33.0
435.229614	76.0
443.264496	54.0
446.262085	56.0
446.985687	22.0
447.012238	58.0
447.211517	56.0
451.189362	97.0
453.621307	12.0
471.158691	98.0
472.205872	45.0
636.483154	11.0
675.579895	11.0
765.659302	11.0
806.734619	11.0
903.16217	11.0
922.703796	12.0
922.990051	11.0
1017.859009	11.0
1068.973633	11.0
1079.474731	11.0
1144.367065	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212034
PEPMASS=382.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_glycolic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)CO)c(C)c1
INCHI=InChI=1S/C19H21NO6/c1-12-9-14(26-2)4-5-15(12)19(25)20(18(24)11-21)8-7-13-3-6-16(22)17(23)10-13/h3-6,9-10,21-23H,7-8,11H2,1-2H3
INCHIAUX=IDXBWDXZTRTJTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212034
SCANS=551
109.065132	169.438324
116.048729	226.087234
119.049217	2364.729004
119.056778	148.798325
121.028465	236.705322
132.082794	56.479683
133.085617	54.578438
137.059692	11513.657227
137.073563	87.791985
138.06749	33.709324
138.66806	18.341331
144.044281	1464.841553
176.071533	236.913574
180.061432	53.242428
187.050095	193.4151
199.050461	125.115128
202.050552	424.120667
323.101868	3716.431641
324.11554	65.608047
355.100616	36.816795
355.128998	171.451797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212035
PEPMASS=360.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_glycolic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)CO)c(C)c1
INCHI=InChI=1S/C19H21NO6/c1-12-9-14(26-2)4-5-15(12)19(25)20(18(24)11-21)8-7-13-3-6-16(22)17(23)10-13/h3-6,9-10,21-23H,7-8,11H2,1-2H3
INCHIAUX=IDXBWDXZTRTJTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212035
SCANS=552
119.051369	45.331352
121.028702	1667.797607
121.038712	17.423744
123.043091	37.454758
133.063889	29.079357
148.0383	15.573072
150.054138	36.476803
151.062164	72.155502
157.024414	16.648151
162.08815	11.124514
166.052277	29.19149
176.034836	25.392202
186.092224	23.569674
223.085678	68.389053
226.105331	36.355644
269.068848	27.738947
269.075012	15.882485
269.082733	36.532532
286.106567	25.215023
312.086792	43.868153
329.116486	61.006367
358.128815	17.485178
375.15506	395.632843
375.180847	32.095684
389.134369	50.534466
406.12854	1011.119141
406.145111	32.50716
407.12677	13.469759
408.128784	15.345182
415.112488	19.081192
449.133972	339.789612
449.138428	127.07296
495.177979	473.514801
495.190216	24.411972
495.201752	41.322544
496.195343	58.011211
497.222504	18.986427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212036
PEPMASS=186.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212036
SCANS=553
100.077148	56.699623
110.058937	98.954887
112.075638	510.4245
128.070831	535.200745
132.042603	78.484032
138.055283	76.30056
139.037582	119.37088
150.05368	166.586273
153.054398	212.876251
156.067184	99.666725
162.058441	35.681602
164.071747	101.69886
165.053741	148.937653
165.059952	45.023895
167.070877	113.43808
182.081207	1427.464722
190.050171	52.741142
293.148926	1816.988037
293.163086	55.112015
295.164764	179.749451
319.127045	1236.560181
319.138672	78.927673
337.138702	2661.593018
338.171112	49.748734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212037
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212037
SCANS=554
102.126945	97.653427
121.028381	4735.303711
137.058578	387.363556
236.126785	201.450577
257.080627	234.599182
274.107178	906.548828
338.142548	127.027687
356.147217	1112.714355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212038
PEPMASS=471.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_4-acetyl-butyric-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N(CCc1ccc(O)c(O)c1)C(=O)Cc1ccc(C(C)=O)c([N+](=O)[O-])c1
INCHI=InChI=1S/C24H26N2O8/c1-15(27)4-3-5-23(31)25(11-10-17-7-9-21(29)22(30)13-17)24(32)14-18-6-8-19(16(2)28)20(12-18)26(33)34/h6-9,12-13,29-30H,3-5,10-11,14H2,1-2H3
INCHIAUX=QGNZFMYHVISLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212038
SCANS=555
100.075859	65.727066
102.127464	47.249344
111.043861	52.086601
121.062881	26.902565
123.044769	25.659746
135.044022	43.547432
137.060776	54.153347
150.057358	27.819155
166.051208	38.426163
174.053925	100.643623
176.034393	28.372654
177.040771	50.065258
201.094345	15.541091
220.098022	155.03656
223.08493	38.227596
224.07019	31.970854
241.088943	39.843956
255.138153	45.178379
269.080017	567.967041
269.08905	73.019005
286.108185	1400.358765
312.084351	108.104332
329.109711	158.141602
329.117737	69.418915
351.121552	33.459553
351.146545	14.089684
357.143829	58.0508
358.124329	38.654636
368.1492	3449.284912
368.177399	27.237009
375.157928	105.240105
411.154755	871.798767
439.18399	137.024109
440.17218	44.015163
457.120056	250.73671
457.197815	1431.007202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212039
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1
INCHI=InChI=1S/C17H19NO3/c1-2-12-3-6-14(7-4-12)17(21)18-10-9-13-5-8-15(19)16(20)11-13/h3-8,11,19-20H,2,9-10H2,1H3,(H,18,21)
INCHIAUX=UECKSPVJSIAMPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212039
SCANS=556
101.066292	181.0
108.046112	257.0
131.047882	83.0
135.736771	13.0
136.03743	500.0
150.055435	119.0
165.055679	132.0
167.632278	13.0
168.193985	15.0
171.082352	106.0
176.062759	82.0
181.063904	91.0
189.054153	128.0
189.570633	12.0
207.429977	27.0
217.729294	13.0
229.047623	159.0
233.135071	135.0
242.099731	108.0
246.074799	220.0
246.082184	124.0
269.229614	13.0
271.061554	259.0
275.074829	13.0
284.090027	183.0
288.04538	90.0
288.088043	117.0
312.083069	497.235291
312.099335	85.0
313.474274	16.0
326.589203	13.0
358.132111	366.0
360.111053	31.0
361.644623	19.0
363.247314	13.0
379.322174	13.0
382.129303	81.0
406.132294	93.0
409.078064	155.0
423.10025	84.0
423.118134	2143.981689
423.462128	82.0
423.720734	49.0
424.160522	166.0
430.312347	13.0
469.158875	395.879761
469.183441	93.0
482.306976	13.0
532.863159	13.0
549.670959	13.0
590.204285	13.0
592.358276	13.0
615.842896	13.0
644.22522	13.0
735.864258	13.0
751.832947	13.0
865.972351	13.0
934.534912	13.0
1182.789307	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212040
PEPMASS=304.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_formic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1ccc(O)c(O)c1)C(=O)c1ccccc1F
INCHI=InChI=1S/C16H14FNO4/c17-13-4-2-1-3-12(13)16(22)18(10-19)8-7-11-5-6-14(20)15(21)9-11/h1-6,9-10,20-21H,7-8H2
INCHIAUX=SKRMJEOVLCEEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212040
SCANS=557
133.06488	59.704197
135.044159	41.98217
157.023071	55.293564
220.043076	87.118843
382.126068	16042.264648
382.148407	65.568443
382.162445	92.513016
382.167389	38.12035
382.183624	49.31525
382.358337	19.642399
382.954254	21.02413
383.194031	11.833571
384.148895	59.369907
384.896271	11.561857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212041
PEPMASS=368.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-benzoic-acid_2-furoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cccc(O)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1ccco1
INCHI=InChI=1S/C20H17NO6/c22-15-4-1-3-14(12-15)19(25)21(20(26)18-5-2-10-27-18)9-8-13-6-7-16(23)17(24)11-13/h1-7,10-12,22-24H,8-9H2
INCHIAUX=UFCIAMLWSNABAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212041
SCANS=558
109.069199	41.233894
117.024559	19.869755
117.033768	1403.004517
119.050194	553.322205
119.062469	11.212666
121.066742	34.999912
133.064728	36.453274
134.037201	103.111649
136.052704	97.490547
137.059998	1230.367676
145.028534	6249.300781
145.039352	336.491364
145.045761	75.680412
145.056305	27.478188
145.064667	38.986542
147.043884	98.983528
149.060272	675.253784
149.070084	13.542069
150.074661	15.264308
158.035416	22.286346
159.041977	30.276804
161.058548	45.555408
176.073181	55.614532
177.039413	34.958572
177.054794	7369.204102
177.067078	52.024502
177.083145	45.736038
194.08252	62.136112
205.086472	1956.449463
249.075851	6967.43457
249.090317	72.87117
249.09642	15.379079
250.101212	23.838659
401.166138	80.143272
402.154907	4033.842285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212042
PEPMASS=367.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_formic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1ccc(O)c(O)c1)C(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C21H22N2O4/c24-14-23(11-10-15-8-9-19(25)20(26)12-15)21(27)7-3-4-16-13-22-18-6-2-1-5-17(16)18/h1-2,5-6,8-9,12-14,22,25-26H,3-4,7,10-11H2
INCHIAUX=SPHQBRYRWKOSFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212042
SCANS=559
360.141083	103.421539
432.020325	64.618996
432.02655	206.978455
432.137268	25.223005
432.162018	7017.644043
432.192871	53.622471
433.169403	657.779846
433.211914	20.887451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212043
PEPMASS=495.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_4-thiazolidine-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N1CSCC1C(=O)NCCc1ccc(O)c(O)c1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C27H27FN2O4S/c1-17(20-8-9-21(22(28)14-20)19-5-3-2-4-6-19)27(34)30-16-35-15-23(30)26(33)29-12-11-18-7-10-24(31)25(32)13-18/h2-10,13-14,17,23,31-32H,11-12,15-16H2,1H3,(H,29,33)
INCHIAUX=VWICKSHSIXITFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212043
SCANS=560
100.113243	47.789986
105.070503	19.684984
107.087151	50.67712
113.059708	11.422621
133.065277	52.130074
134.069473	27.335266
137.061127	23.675552
150.091385	15.960287
202.033295	23.182652
220.045975	23.980038
241.089066	17.627499
243.218704	32.890423
248.077393	17.665792
248.089096	2535.403076
248.115463	22.996449
249.081238	24.408411
249.09993	21.437737
271.019012	41.206818
283.452393	11.838321
284.08606	69.162819
289.10675	31.665121
302.098938	178.474823
329.189423	27.620844
329.196198	12.089365
329.912781	10.542267
329.976593	12.519723
329.988892	13.472216
330.005157	20.540785
330.073975	33.714809
330.084076	21.338232
330.095886	14.339956
330.110992	95.287773
330.131104	48451.238281
330.141174	92.873245
330.146759	133.910004
330.153412	212.966248
330.173065	13.716574
330.213531	10.548667
330.319122	14.777273
330.329407	26.11734
330.883423	11.378812
331.02179	16.144453
331.05426	15.287147
331.110901	26.752228
331.115082	52.89542
331.123138	22.658983
331.151459	46.341343
331.157715	30.799814
331.170471	12.897868
331.194794	49.188393
331.212463	23.871412
331.293945	11.739311
331.301086	12.851692
331.328033	12.489111
331.456299	15.881364
331.467163	13.055101
331.532257	11.606954
331.551758	21.64271
331.56073	22.265181
331.61084	13.332332
331.617828	19.247686
331.639313	11.332473
331.679962	20.06102
331.83136	11.705043
332.100403	15.812389
332.133179	46.455769
332.198059	16.836668
332.208771	11.812774
332.220978	15.717048
332.32724	11.433797
332.383362	14.918943
332.402191	16.110786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212044
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1ccc2ccccc2n1
INCHI=InChI=1S/C18H16N2O3/c21-16-8-5-12(11-17(16)22)9-10-19-18(23)15-7-6-13-3-1-2-4-14(13)20-15/h1-8,11,21-22H,9-10H2,(H,19,23)
INCHIAUX=KKMVTFMRJKWYMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212044
SCANS=561
102.055305	122.922455
102.126945	48.367805
110.09639	133.527924
121.039711	49.211838
123.044014	573.676453
123.060638	48.492813
126.053177	45.327499
128.070847	675.665771
135.043457	57.603298
153.069809	19.139086
153.078491	33.575459
154.086578	381.369324
154.102295	42.670444
156.103073	134.846329
170.045593	64.979683
172.060226	76.500977
178.052322	62.661613
185.058823	31.639303
199.077133	79.904633
199.083618	376.702301
200.09198	444.271332
202.414307	14.192133
216.062973	49.394104
219.066208	40.097252
224.087952	36.825535
242.084717	65.570267
244.091797	34.96719
245.077896	64.538696
262.073578	23.655602
271.077942	23.440716
285.087585	114.672226
287.099396	74.378387
288.08548	541.788696
288.118744	47.143005
290.134979	27.474766
317.116455	39.895302
331.091125	986.557678
331.113953	59.577412
334.128815	252.091064
359.122528	277.940094
359.129822	49.43
377.135101	2324.939453
388.087036	38.668819
422.14325	49.410137
423.1763	121.742569
424.131439	24.57917
424.137878	18.813419
424.146088	53.601624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212045
PEPMASS=326.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C16H14F3NO3/c17-16(18,19)12-4-2-11(3-5-12)15(23)20-8-7-10-1-6-13(21)14(22)9-10/h1-6,9,21-22H,7-8H2,(H,20,23)
INCHIAUX=SONCWXSXDAEGQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212045
SCANS=562
128.05217	38.467354
150.053772	18.828945
165.054077	127.557938
165.062851	17.289156
232.097855	47.663315
246.075912	32.853088
250.107376	30.105915
312.080444	39.467472
312.088226	39.951767
329.114502	49.858147
358.125183	75.283173
375.152191	12.01963
411.154205	302.157623
423.175293	40.465343
428.094971	59.687187
455.223297	58.490028
455.233154	58.214237
455.26001	28.703815
456.12677	5471.370117
456.152618	49.992718
456.170441	26.465183
456.183899	20.244349
457.104401	66.016327
457.196777	392.681396
457.20105	76.034309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212046
PEPMASS=461.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc2ccccc2n1)N(CCc1ccc(O)c(O)c1)C(=O)[SH]1C=CC2=C1CCC2
INCHI=InChI=1S/C26H24N2O4S/c29-22-11-8-17(16-23(22)30)12-14-28(26(32)33-15-13-19-5-3-7-24(19)33)25(31)21-10-9-18-4-1-2-6-20(18)27-21/h1-2,4,6,8-11,13,15-16,29-30,33H,3,5,7,12,14H2
INCHIAUX=KIGIBAAHCFTFKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212046
SCANS=563
105.033539	637.512451
137.059799	265.365601
146.060287	64.842041
152.070892	76.321251
211.077225	44.943092
284.091248	54.243759
294.076538	202.360413
294.087616	27.769434
304.119415	40.922302
447.159668	90.94883
448.128662	46.655159
448.140228	121.414658
491.145203	5258.214844
537.184509	332.877838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212047
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212047
SCANS=564
107.04911	35.249088
109.06485	852.500793
119.049118	7869.097168
119.058777	96.899254
119.063751	68.312737
135.04512	30.337055
137.059708	16137.455078
137.070389	180.537094
137.077011	136.701889
138.070969	24.236341
145.044754	30.575239
151.049957	66.420044
151.054855	512.629639
152.059998	102.392899
152.069397	78.903564
153.070023	729.142761
153.077286	63.554264
169.046249	84.674408
169.06424	46.373245
170.052704	1764.434204
170.06308	45.395008
170.068542	48.738586
170.930359	19.03208
170.964752	20.469702
171.038345	52.609718
171.049072	68.317329
171.060486	19754.996094
171.075058	273.457336
171.079895	89.236115
171.095566	18.27058
171.136612	18.892439
172.054993	29.006687
172.075745	36.419178
172.080139	22.276539
173.075912	423.263306
173.083359	45.524521
174.079712	90.040962
179.057556	18.876822
179.062088	59.93446
180.065048	39.718342
189.070618	700.68158
189.080826	42.937977
190.073425	85.390862
198.653015	20.235342
198.823639	19.29368
198.853806	18.797295
198.896774	21.124987
198.904251	40.604469
198.934143	26.393559
198.946304	30.749121
198.982941	23.550375
198.993362	24.009056
199.001556	23.526894
199.00769	24.66423
199.014465	55.291325
199.02095	26.372904
199.03418	172.969101
199.043106	82.909233
199.055832	141464.625
199.071579	2701.063965
199.083344	33.64484
199.089844	44.770924
199.206665	18.637735
199.258438	34.009609
199.300171	26.841413
199.464691	56.353306
199.473724	66.632561
199.625107	18.941992
199.841888	19.05645
199.85939	25.719393
199.879944	21.838797
199.886703	30.404404
199.944778	43.306919
200.010117	25.946501
200.035645	21.46364
200.045074	20.543434
200.069214	333.232117
200.089554	71.238869
200.100052	37.614712
200.150345	18.689486
200.207489	20.069288
200.214432	21.2216
200.231583	32.061745
200.254272	24.549536
200.310669	22.080233
200.406021	26.657793
200.604858	20.069107
200.882538	18.231695
216.081482	676.476624
217.083878	27.014889
242.098129	103.126244
245.006607	27.329365
286.029938	25.773432
312.011688	95.336304
330.02243	32.61105
335.101532	22.660036
335.108215	99.245567
336.108093	45.260693
352.110535	21.628035
352.133942	11544.682617
352.14798	121.777351
352.15564	57.924225
352.159363	47.459011
352.167542	55.524067
353.153229	18.526258
353.227722	65.89669
353.2341	44.673695
354.134644	58.325325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212048
PEPMASS=330.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=O-acetyl-mandelic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)NCCc1ccc(O)c(O)c1)c1ccccc1
INCHI=InChI=1S/C18H19NO5/c1-12(20)24-17(14-5-3-2-4-6-14)18(23)19-10-9-13-7-8-15(21)16(22)11-13/h2-8,11,17,21-22H,9-10H2,1H3,(H,19,23)
INCHIAUX=GQFTYZVFFLMPNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212048
SCANS=565
135.044815	83.112816
420.178131	3082.407959
420.205658	82.977104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212049
PEPMASS=456.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_2-fluoro-6-methoxybenzoic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2c(F)cccc2OC)cc1
INCHI=InChI=1S/C25H20FNO5/c1-3-16-7-10-18(11-8-16)24(30)27(14-13-17-9-12-20(28)21(29)15-17)25(31)23-19(26)5-4-6-22(23)32-2/h1,4-12,15,28-29H,13-14H2,2H3
INCHIAUX=QQLJDUHKWXPFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212049
SCANS=566
123.634995	13.0
125.373444	13.0
159.176697	13.0
168.073837	171.0
199.058853	221.0
203.105164	155.0
209.684509	13.0
211.074112	140.0
223.003006	163.0
300.693481	13.0
324.817657	50.0
381.135223	27.0
381.776306	55.0
382.031067	35.0
382.125641	2966.977539
382.150787	100.0
384.131866	209.0
384.207581	85.0
384.238373	51.0
385.187164	38.0
421.947693	13.0
461.820038	13.0
509.557861	13.0
531.283569	13.0
574.679077	13.0
685.758179	13.0
723.374878	13.0
797.19873	13.0
805.949707	13.0
891.728943	13.0
983.144836	13.0
986.930603	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212050
PEPMASS=434.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_2-fluoro-6-methoxybenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)c2c(F)cccc2OC)cc1
INCHI=InChI=1S/C25H20FNO5/c1-3-16-7-10-18(11-8-16)24(30)27(14-13-17-9-12-20(28)21(29)15-17)25(31)23-19(26)5-4-6-22(23)32-2/h1,4-12,15,28-29H,13-14H2,2H3
INCHIAUX=QQLJDUHKWXPFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212050
SCANS=567
121.027687	52.083107
123.055092	31.937449
135.042709	50.901535
141.063416	13.537628
174.065079	14.625204
175.070923	57.293617
217.04509	44.26894
255.130722	35.894302
298.115692	21.9347
370.138153	125.837044
370.162964	19.823986
440.129547	14.506006
441.127258	37.377865
442.045868	29.264366
442.122528	28.021511
442.133118	50.656357
442.1586	6517.577148
442.183563	1084.307495
442.207703	39.134235
442.317413	13.594659
443.121948	1523.268066
443.179626	75.403168
444.146179	27.82724
444.168304	61.139423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212051
PEPMASS=499.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_thianaphthene-2-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)N(CCc1ccc(O)c(O)c1)C(=O)c1cc2ccccc2s1
INCHI=InChI=1S/C29H26N2O4S/c32-24-13-12-19(16-25(24)33)14-15-31(29(35)27-17-20-6-1-4-10-26(20)36-27)28(34)11-5-7-21-18-30-23-9-3-2-8-22(21)23/h1-4,6,8-10,12-13,16-18,30,32-33H,5,7,11,14-15H2
INCHIAUX=LIWUWARENUFWFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212051
SCANS=568
100.075104	46.928864
105.069832	143.817245
106.063843	26.167896
106.072662	15.588106
107.049835	202.279449
107.085571	2338.552002
107.092552	74.444565
108.051567	23.652239
109.025696	25.388334
109.064987	1570.88147
109.10141	427.313263
110.071838	21.975939
110.08194	15.927313
110.104248	39.603729
111.080391	283.46228
111.116425	128.281876
112.083206	19.018957
114.091766	28.90608
119.034203	32.788471
119.040077	25.944103
119.04911	16923.244141
119.060478	26.219286
119.061913	245.544357
120.059135	29.123814
120.092751	25.449263
120.156631	20.109131
125.132576	20.396057
126.089432	27.302563
128.105911	18.532923
128.144821	20.015234
129.1026	26.617041
133.100723	95.586372
135.043381	87.894043
135.117035	3442.12085
135.124374	39.822544
136.049667	25.888784
136.076996	36.312962
136.559677	15.721419
136.890121	20.037939
136.925568	32.812061
136.941498	18.985565
136.96846	16.116833
136.978012	35.28096
136.987579	26.644455
137.010956	42.568604
137.023224	36.627487
137.030579	23.484339
137.037292	60.217216
137.049606	86.683289
137.059662	106532.101562
137.073975	1126.940674
137.082245	44.694324
137.15184	16.065113
137.399643	32.313007
137.406769	16.924154
137.677856	21.020216
137.724457	15.741677
137.751968	18.164928
137.770508	28.261669
137.81398	16.992598
137.820557	25.918182
137.84053	23.398664
137.866791	24.175137
137.893982	17.412251
137.924347	33.07972
137.9487	17.112951
137.975174	28.380816
138.012787	20.86412
138.049149	26.501497
138.080566	51.88802
138.086853	27.92728
138.143387	24.018658
138.191284	20.130466
138.206573	27.177011
139.060715	32.19978
151.040161	29.131441
152.070862	191.703339
153.127579	535.457214
154.003937	15.720585
154.015106	34.404533
154.076065	15.744936
154.086288	29929.509766
154.097076	24.698906
154.102036	88.950302
155.082703	96.390182
165.052689	16.13129
170.153687	424.630463
171.156311	17.521116
172.096619	28.508663
180.065613	306.518127
181.069611	24.790838
182.15361	37.00061
196.169388	75.18325
197.172836	17.857586
208.13501	21.448935
222.112549	60.993149
222.148346	34.682899
236.13002	37.939583
237.0784	20.68601
250.144318	21.444132
289.177826	134.628265
289.181061	65.166374
289.188599	18.4828
290.186127	25.422503
306.20636	8502.638672
306.221802	144.981964
306.22644	41.614479
307.220123	37.725647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212052
PEPMASS=410.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_fluorobenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1F)N(CCc1ccc(O)c(O)c1)C(=O)C(O)c1ccccc1
INCHI=InChI=1S/C23H20FNO5/c24-18-9-5-4-8-17(18)22(29)25(13-12-15-10-11-19(26)20(27)14-15)23(30)21(28)16-6-2-1-3-7-16/h1-11,14,21,26-28H,12-13H2
INCHIAUX=RVTFWCNPFQWNTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212052
SCANS=569
121.029778	37.000629
135.0448	26.103888
143.010361	86.970238
153.033524	21.675274
220.061722	20.709736
275.088623	42.546482
320.105164	25.120077
368.110443	452.767059
369.105011	44.410774
394.090973	82.608513
405.138214	28.950909
412.093506	23.769871
412.102631	43.959145
438.160828	64.547485
439.146027	42.582443
439.168091	55.752224
439.799286	26.065851
439.933197	11.299402
439.968933	44.47612
440.011383	16.849905
440.032959	11.301366
440.098083	44.702072
440.106842	98.842918
440.131744	48076.214844
440.155121	443.4776
440.165009	36.515388
440.178772	38.810139
440.219208	14.628404
440.325287	25.345333
440.445068	15.000282
440.5242	21.804918
440.748383	17.442808
440.852539	10.996687
441.052948	26.602224
441.063202	13.732207
441.089905	35.88673
441.168121	38.003429
441.180023	49.474323
441.195343	24.078382
441.211884	43.354652
441.248627	27.364491
441.304626	26.506956
441.329041	15.564478
441.406097	25.061859
441.52182	18.423864
441.617554	20.837492
441.763916	10.192626
441.774445	14.542792
441.821899	18.826826
441.837158	10.513719
441.940857	13.243788
441.986115	11.244101
442.031342	11.845027
442.15683	40.832233
442.198151	37.178303
442.374634	17.402458
442.448395	14.528464
442.502747	13.429749
442.50885	17.216526
443.006622	13.194902
443.036469	11.407489
443.456238	21.810507
443.658081	21.43256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212053
PEPMASS=344.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_trans-2-methyl-2-butenoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1ccoc1C
INCHI=InChI=1S/C19H21NO5/c1-4-12(2)18(23)20(19(24)15-8-10-25-13(15)3)9-7-14-5-6-16(21)17(22)11-14/h4-6,8,10-11,21-22H,7,9H2,1-3H3/b12-4+
INCHIAUX=HNWNDFABFQLLEB-UUILKARUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212053
SCANS=570
248.089493	167.558319
318.128235	60.785339
345.2229	43.564922
346.162689	20396.150391
346.174072	35.422905
346.180237	205.151306
346.19397	56.273243
346.206207	35.259674
347.320099	10.000901
347.456055	13.2039
347.590759	13.341322
347.913849	18.221991
348.084534	12.176841
348.16394	60.708656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212055
PEPMASS=181.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212055
SCANS=572
102.126945	90.0
107.049568	486.0
118.810684	11.0
135.080658	132.0
137.060699	190.0
149.096939	95.0
182.943314	76.0
197.041641	253.0
225.076187	740.0
242.023987	65.0
252.123611	405.0
253.091553	87.0
270.132324	52.0
279.114075	108.0
279.124573	110.0
298.136169	100.0
476.197144	53.0
477.188171	93.0
478.132111	101.0
479.25235	69.0
1162.67395	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212057
PEPMASS=199.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212057
SCANS=574
105.071487	201.0
120.325409	13.0
121.894814	13.0
123.056374	331.0
125.577522	13.0
133.064743	738.0
133.951294	20.0
134.633804	12.0
137.061127	73.0
153.544296	13.0
185.268265	13.0
192.294205	13.0
199.029694	13.0
213.513519	13.0
289.174011	159.0
345.871124	13.0
408.189087	84.0
421.767059	13.0
431.668732	13.0
435.108398	13.0
504.098541	13.0
530.154663	13.0
538.825562	13.0
562.887695	13.0
675.367615	13.0
685.281189	13.0
782.122437	13.0
852.987854	13.0
874.385864	13.0
888.823486	11.0
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1016.756897	13.0
1025.358765	13.0
1033.714233	13.0
1039.377563	13.0
1096.757812	13.0
1140.120483	15.0
1142.816162	13.0
1188.413574	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212058
PEPMASS=398.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-2-methylbenzoic-acid_cyclohexanecarboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(=O)N(CCc1ccc(O)c(O)c1)C(=O)C1CCCCC1
INCHI=InChI=1S/C23H27NO5/c1-15-18(8-5-9-19(15)25)23(29)24(22(28)17-6-3-2-4-7-17)13-12-16-10-11-20(26)21(27)14-16/h5,8-11,14,17,25-27H,2-4,6-7,12-13H2,1H3
INCHIAUX=CIBGFJIPMFWTIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212058
SCANS=575
105.070656	237.0
108.803635	13.0
110.266571	74.0
111.228516	13.0
119.050476	182.0
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133.064926	2266.0
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218.452942	13.0
255.132019	94.0
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282.237335	13.0
286.145294	100.0
295.101196	106.0
295.184845	13.0
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336.498016	30.0
343.096008	13.0
353.230621	234.0
354.168945	124.0
354.263519	131.0
356.208374	136.0
358.842499	13.0
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414.086914	13.0
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488.327301	13.0
540.153442	13.0
595.251587	13.0
617.090759	13.0
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683.818298	13.0
702.108582	13.0
711.042664	13.0
761.683655	13.0
767.624878	13.0
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842.069153	13.0
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896.782593	13.0
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1030.000977	13.0
1040.187866	11.0
1047.169556	13.0
1076.916748	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212059
PEPMASS=400.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C23H29NO5/c1-15(7-9-23(29)16(2)12-18(25)14-22(23,3)4)11-21(28)24-10-8-17-5-6-19(26)20(27)13-17/h5-7,9,11-13,26-27,29H,8,10,14H2,1-4H3,(H,24,28)/b9-7?,15-11-
INCHIAUX=YJIODDLXSHAMDL-RHLVTDSQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212059
SCANS=576
103.055305	78.915413
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105.078964	260.666229
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106.064926	39.843716
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115.05143	26.72995
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119.049019	8941.055664
119.057045	129.005661
119.060974	155.872238
119.068619	39.79734
119.076431	29.028698
119.085564	18297.148438
119.093605	41.615417
119.098366	278.573273
119.103561	25.562544
120.101501	50.742733
120.128151	23.910624
120.144592	22.247408
121.102425	32.200043
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161.006912	20.825266
161.01535	25.070654
161.04509	20.211561
161.065323	31.969763
161.083267	23.930845
161.091461	25.65453
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161.107956	66.362228
161.116196	71.232773
161.122238	100.186676
161.132614	87794.242188
161.141785	76.797325
161.147919	910.242554
161.157562	54.644798
161.168182	17.675657
161.226608	31.205708
161.508163	18.603037
161.666061	23.618193
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162.031647	23.732359
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162.07045	17.139933
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162.159912	60.771412
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162.190323	22.631006
162.263351	23.359602
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206.153717	763.727234
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232.168991	50.495083
325.179321	252.287354
342.186676	73.990372
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343.176544	19.067648
343.193268	25.266376
343.234619	45.557457
344.20636	61.262131
344.222046	88.571495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212060
PEPMASS=420.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_4-ethyl-benzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N(CCc2ccc(O)c(O)c2)C(=O)C(O)c2ccccc2)cc1
INCHI=InChI=1S/C25H25NO5/c1-2-17-8-11-20(12-9-17)24(30)26(15-14-18-10-13-21(27)22(28)16-18)25(31)23(29)19-6-4-3-5-7-19/h3-13,16,23,27-29H,2,14-15H2,1H3
INCHIAUX=OKKDWOXWXAGBAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212060
SCANS=577
104.035652	26.0
105.070206	1303.0
113.0597	117.0
117.138901	131.0
123.082024	108.0
132.975128	109.0
133.065201	13450.62207
133.569824	28.0
134.074463	217.792542
134.178604	21.0
134.258667	11.0
134.276855	31.0
134.907303	11.0
136.064514	25.0
137.061127	225.0
140.610489	15.0
167.103989	100.0
179.105896	99.0
180.063538	65.0
180.616135	88.0
180.926544	84.0
187.014648	108.0
189.516571	13.0
191.371887	13.0
199.147156	108.0
241.318359	71.0
269.116241	120.0
278.786163	13.0
286.144501	1540.0
286.16391	71.0
287.880127	55.0
304.156769	86.0
310.135193	13.0
311.852417	13.0
318.555664	13.0
336.117828	101.0
350.174011	205.0
351.158691	174.0
367.146118	36.0
367.206299	56.0
367.245422	131.0
368.070587	66.0
368.10675	139.0
368.124817	147.0
368.16098	105.0
368.185455	4564.466797
368.209198	59.0
368.420197	22.0
369.261688	867.036621
369.663269	54.0
390.836304	13.0
462.576385	13.0
550.451904	13.0
585.132874	13.0
644.911072	13.0
765.554993	13.0
1089.425781	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212061
PEPMASS=334.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethyl-acrylic-acid_2,3-dimethylbutyric-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)N(CCc1ccc(O)c(O)c1)C(=O)C(C)C(C)C
INCHI=InChI=1S/C19H27NO4/c1-12(2)10-18(23)20(19(24)14(5)13(3)4)9-8-15-6-7-16(21)17(22)11-15/h6-7,10-11,13-14,21-22H,8-9H2,1-5H3
INCHIAUX=LOWMPDMYRWNDBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212061
SCANS=578
102.126244	114.552193
105.069679	45.734524
107.085388	17.202364
109.042953	33.744724
119.051155	30.815454
129.034561	36.479282
133.064804	96.202873
137.039612	684.215881
165.055069	21.337616
195.122665	28.564716
199.042969	83.533524
200.044327	16.877832
201.083984	17.053522
228.068817	119.040649
292.148895	15.088496
308.126373	44.475628
308.185822	32.061584
316.099091	163.265869
352.118073	37.830822
362.137604	34.251724
379.116608	12.130742
379.739838	10.551496
380.097046	21.095125
380.111786	14.785822
380.116364	28.169876
380.123322	38.793709
380.146942	22193.931641
380.164368	78.376839
380.170532	153.481216
380.195557	15.146799
381.081604	12.533295
381.129822	23.104746
381.169983	27.895683
381.183929	69.405823
381.238068	23.434694
381.263275	37.078388
381.340668	11.150179
381.743835	11.498922
382.249207	10.774499
382.371887	10.875173
383.361267	10.557599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212062
PEPMASS=498.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_3(p-tolyl)propionic-acid_dopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)N(CCc2ccc(O)c(O)c2)C(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C24H29NO9/c1-14-2-4-15(5-3-14)7-9-20(30)25(11-10-16-6-8-17(27)18(28)12-16)24(34)23(33)22(32)21(31)19(29)13-26/h2-6,8,12-13,19,21-23,27-29,31-33H,7,9-11H2,1H3/t19-,21+,22-,23-/m0/s1
INCHIAUX=FRDHTOZIJGODBU-MALNDZBISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212062
SCANS=579
115.075485	309.856384
122.03624	81.726562
135.043533	323.997314
135.051315	69.79808
137.059128	292.30304
165.054367	86.528961
165.090775	87.151672
279.064209	47.381886
382.131683	174.512314
410.15564	28.27685
426.114319	141.672348
437.111328	384.978973
452.151764	49.239597
452.166962	366.605164
452.195374	39.809063
453.151886	38.888748
453.173462	528.474976
453.255951	17.201187
453.93399	10.61097
454.006989	38.40453
454.114716	72.798492
454.146973	30225.404297
454.183655	65.363937
454.217682	18.385483
455.096161	692.922363
455.20816	64.131668
455.259827	31.760845
455.293335	49.790794
455.649384	18.037014
455.732697	22.0571
455.951202	19.371378
456.038116	39.485188
456.351654	15.083506
456.386383	25.309673
456.753082	38.386944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212063
PEPMASS=414.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_3,5-difluorobenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(F)cc(F)c1)N(CCc1ccc(O)c(O)c1)C(=O)c1ccccc1O
INCHI=InChI=1S/C22H17F2NO5/c23-15-10-14(11-16(24)12-15)21(29)25(22(30)17-3-1-2-4-18(17)26)8-7-13-5-6-19(27)20(28)9-13/h1-6,9-12,26-28H,7-8H2
INCHIAUX=QILYBHCNGOSJNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212063
SCANS=580
105.068268	365.0
107.048012	108.0
109.100365	121.0
117.076019	90.0
132.89183	83.0
132.924423	35.0
133.065033	2738.0
133.078384	89.0
134.065826	86.0
134.331467	58.0
134.850769	32.0
137.039993	205.0
144.088333	113.0
151.024719	80.0
153.010086	289.0
266.107605	75.0
276.159515	11.0
277.016266	11.0
281.211884	146.0
302.17688	11.0
307.135956	107.0
308.188293	115.0
358.162476	169.0
358.17218	73.0
366.13028	258.0
368.42926	31.0
382.163086	58.0
406.13913	92.416031
409.700897	96.0
416.032379	30.0
420.13974	117.0
436.173767	80.0
436.810364	12.0
437.151794	22.0
437.210907	40.0
437.848267	60.0
437.881104	27.0
438.088196	57.0
438.152435	19521.833984
438.178192	158.0
438.222992	105.0
438.354492	101.0
438.38739	54.0
438.466309	50.0
438.564972	34.0
439.002533	26.0
439.255981	30.0
439.305359	83.0
439.865143	14.0
439.878326	84.0
440.000214	26.0
440.079285	73.0
440.138367	191.0
440.352783	11.0
440.481323	48.0
440.603302	69.0
441.012207	73.0
441.107849	57.0
441.559875	58.0
443.261169	11.0
444.369598	11.0
516.28772	11.0
520.994751	11.0
546.758484	11.0
609.110779	11.0
643.938232	11.0
690.483765	64.0
725.564636	95.0
745.391418	25.0
749.750061	11.0
781.643738	75.0
782.298157	11.0
784.848083	11.0
936.091187	11.0
1091.209839	11.0
1114.744385	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212064
PEPMASS=368.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dimethylbenzoic-acid_trans-2-methyl-2-butenoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(CCc1ccc(O)c(O)c1)C(=O)c1c(C)cccc1C
INCHI=InChI=1S/C22H25NO4/c1-5-14(2)21(26)23(12-11-17-9-10-18(24)19(25)13-17)22(27)20-15(3)7-6-8-16(20)4/h5-10,13,24-25H,11-12H2,1-4H3/b14-5+
INCHIAUX=HBPNRFUYUUVRGW-LHHJGKSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212064
SCANS=581
102.126114	28.884605
123.055473	73.705605
126.090454	168.745605
129.102966	176.509109
133.064819	107.501167
135.11557	107.827568
151.019653	84.773849
156.148453	89.45433
181.064087	54.472355
239.08223	44.09901
327.203918	82.006187
348.158691	83.710365
428.150543	170.749573
472.136139	66.680946
486.24881	68.398804
496.396332	17.167839
498.167786	43.193783
499.185394	43.144028
499.191833	260.196808
499.204071	18.515951
499.301483	22.957237
499.608185	12.277758
499.920685	27.209528
500.080902	102.104263
500.167938	51300.265625
500.193573	795.7052
500.444885	34.034943
500.483917	48.584465
501.214508	116.021492
501.47287	23.265478
501.58667	41.779716
502.259491	39.027023
502.38736	40.290276
502.419312	32.804123
502.604523	10.690476
502.713654	39.333221
502.773529	29.017584
502.859375	32.549957
503.081085	24.023426
503.390015	18.020094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212065
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212065
SCANS=582
108.027969	16.263689
108.04422	24666.025391
108.051353	153.22644
108.0588	79.566254
108.195145	19.117447
109.960114	194.849731
110.05938	78.056595
111.994942	134.379578
120.27726	194.180481
126.00985	288.783447
126.054573	5406.734375
127.018814	136.935776
128.025635	3915.683105
128.049835	35.221268
131.069077	44.603123
136.039337	69011.859375
136.053223	3337.245605
136.955734	13.500772
137.036118	105.351791
137.155472	15.849383
144.080856	49.820126
154.005493	2439.726074
154.048111	3082.50293
154.065323	84.274834
170.09906	126.714012
171.098724	198.541443
172.0159	76066.9375
172.024216	6067.741211
172.035324	599.834229
172.201782	12.091527
173.011871	46.68792
173.366425	11.978042
174.011948	41.487011
174.481033	14.497137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212066
PEPMASS=377.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_6-heptynoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)CCCCC#C
INCHI=InChI=1S/C24H28N2O2/c1-3-5-7-9-15-23(27)26(24(28)16-10-8-6-4-2)18-17-20-19-25-22-14-12-11-13-21(20)22/h1-2,11-14,19,25H,5-10,15-18H2
INCHIAUX=OUYHIENVCWMIJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212066
SCANS=583
144.078979	52.621281
145.085556	46.863422
377.179382	83.150566
377.214844	14721.613281
377.248322	141.985062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212067
PEPMASS=191.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cccc(c1)n2cnnn2
INCHI=InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
INCHIAUX=UNTMKIYQHROFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212067
SCANS=584
103.017479	386.414429
108.044907	1970.329956
117.045326	2536.472412
117.053032	89.929031
118.027573	135.408234
118.065201	3371.796875
119.061516	38066.578125
120.062187	127.030281
121.027351	11773.560547
121.033913	3283.598145
121.039459	187.58728
131.062637	33.447712
135.056396	5011.445801
136.039688	132.622009
139.040161	130.605103
145.037796	3325.846191
145.050369	9131.329102
148.038254	16594.71875
191.056274	11948.728516
191.062775	8783.336914
658.349854	205.225693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212068
PEPMASS=363.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_4-pentynoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(C)n(C)n1
INCHI=InChI=1S/C21H22N4O2/c1-4-5-10-20(26)25(21(27)19-13-15(2)24(3)23-19)12-11-16-14-22-18-9-7-6-8-17(16)18/h1,6-9,13-14,22H,5,10-12H2,2-3H3
INCHIAUX=UQPHVOFSKHQFSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212068
SCANS=585
100.11496	116.0
106.185356	13.0
130.063171	217.0
141.089615	73.0
144.081451	1088.0
146.062637	230.0
146.089935	64.0
147.042542	80.0
159.052902	202.0
159.095566	119.0
160.0737	90.0
160.079666	134.0
161.105453	300.0
177.101776	403.0
178.889542	36.0
178.986191	13.0
180.728104	38.0
186.040878	73.0
186.253021	13.0
199.076294	82.0
203.029129	87.0
247.103287	121.0
253.11908	11.0
272.9534	13.0
291.194031	87.0
297.978912	60.0
308.971893	77.0
310.755096	13.0
313.919403	11.0
345.172516	286.0
353.566284	13.0
361.596893	13.0
363.115662	148.0
363.129211	125.0
365.176025	175.0
365.179749	212.487503
407.757721	13.0
437.693909	13.0
474.187561	13.0
485.416412	13.0
502.970917	13.0
537.106323	13.0
566.052185	13.0
566.231567	13.0
624.855835	13.0
636.451538	15.0
685.807617	13.0
985.944519	13.0
996.982544	13.0
1082.491089	13.0
1148.473022	13.0
1168.551636	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212069
PEPMASS=423.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclohexanecarboxylic-acid_4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N(CCc1c[nH]c2ccccc12)C(=O)[SH]1C=CC2=C1CCC2
INCHI=InChI=1S/C25H30N2O2S/c28-24(19-7-2-1-3-8-19)27(25(29)30-16-14-18-9-6-12-23(18)30)15-13-20-17-26-22-11-5-4-10-21(20)22/h4-5,10-11,14,16-17,19,26,30H,1-3,6-9,12-13,15H2
INCHIAUX=JIXXZXQDARBCBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212069
SCANS=586
107.049728	39.177094
117.070709	77.589844
120.043312	84.745247
132.080963	35.953831
134.060089	114.392998
137.070816	996.947021
144.08107	4187.729004
144.09108	136.394135
144.104919	18.564837
145.004242	29.567583
145.05986	22.164732
149.07016	44.50703
164.930695	36.203156
199.007996	28.529924
216.103439	46.564659
264.113007	44.976273
280.145111	269.7659
327.117157	71.743637
355.131775	57.308685
423.217712	6461.687012
423.23999	35.899662
423.251434	35.374691
425.160339	16.212795
425.375946	19.610504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212070
PEPMASS=321.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dimethylbenzoic-acid_formic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(C)c1C(=O)N(C=O)CCc1c[nH]c2ccccc12
INCHI=InChI=1S/C20H20N2O2/c1-14-6-5-7-15(2)19(14)20(24)22(13-23)11-10-16-12-21-18-9-4-3-8-17(16)18/h3-9,12-13,21H,10-11H2,1-2H3
INCHIAUX=QAWGJKYICOODAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212070
SCANS=587
107.049751	1298.176025
115.054031	49.451019
117.057419	109.164917
117.070229	623.707397
117.074249	121.306564
121.02877	91.994995
121.064827	67.886375
123.041252	41.072517
123.044731	189.390762
127.054848	195.832062
130.064819	117.450607
132.080887	413.558533
133.065063	111.969398
133.070801	29.661016
135.042419	44.011703
135.04599	31.458437
143.047745	50.249447
143.073196	556.810425
144.045197	33.737747
144.080902	16155.55957
144.091873	276.153473
144.102921	43.733734
144.107269	16.738283
144.909653	10.396169
145.015198	14.141274
145.064392	75.592255
149.043472	24.936501
158.095856	105.801369
160.075424	167.205582
161.062286	33.461754
162.090439	160.084763
162.098068	19.983335
170.096741	109.305984
171.09169	1207.511475
172.074982	125.753624
172.087357	55.373104
178.086395	701.60791
178.092499	68.918221
187.124207	212.609238
190.086334	638.281006
205.079712	22.114265
251.156387	29.812618
292.13208	698.335754
303.148468	271.244934
304.132385	184.920563
321.146667	36.563267
321.159821	3897.568848
321.174835	37.704559
322.153534	80.722656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212071
PEPMASS=369.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_3,5-difluorobenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(F)cc(F)c1)N(CCc1c[nH]c2ccccc12)C(=O)C1CC1
INCHI=InChI=1S/C21H18F2N2O2/c22-16-9-15(10-17(23)11-16)21(27)25(20(26)13-5-6-13)8-7-14-12-24-19-4-2-1-3-18(14)19/h1-4,9-13,24H,5-8H2
INCHIAUX=RCEWSXAMYJSWHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212071
SCANS=588
108.019798	64.559174
109.0289	195.086426
111.042656	89.558159
113.439201	26.048347
117.069962	166.927902
127.052376	30.22831
137.02356	747.286194
137.061981	117.479668
144.080963	5426.455078
144.092667	217.832611
145.076523	25.779158
209.044846	613.871033
226.07106	81.052727
252.089417	47.789505
340.114807	19.437719
352.117188	267.528778
353.115509	40.306995
369.144043	541.014099
370.164734	47.077843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212072
PEPMASS=443.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclohexanecarboxylic-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cccc(-n2cnnn2)c1)N(CCc1c[nH]c2ccccc12)C(=O)C1CCCCC1
INCHI=InChI=1S/C25H26N6O2/c32-24(18-7-2-1-3-8-18)30(14-13-20-16-26-23-12-5-4-11-22(20)23)25(33)19-9-6-10-21(15-19)31-17-27-28-29-31/h4-6,9-12,15-18,26H,1-3,7-8,13-14H2
INCHIAUX=QBCBUUWJMVFWEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212072
SCANS=589
125.034767	389.535797
130.064087	202.775986
144.080673	1621.672241
144.097794	50.986176
157.082764	46.574127
169.077103	132.068161
171.091995	197.253418
182.084503	16.665951
197.053818	34.376785
198.064224	40.807053
198.074844	90.226303
271.123291	83.782501
273.139465	367.360443
283.122925	3564.384766
285.135803	82.008026
300.149078	93.824631
312.15094	478.952789
443.222748	4125.867676
443.333496	70.962402
444.249725	41.93158
445.223328	72.274696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212073
PEPMASS=217.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212073
SCANS=590
127.054916	144.361237
151.053604	201.789871
152.062195	1529.636963
153.070328	2805.328125
153.079788	117.715302
170.053909	166.609726
173.076767	107.015808
199.055389	192.009674
217.064667	99.1987
451.64328	73.746986
976.950134	91.690872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212074
PEPMASS=428.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-2-methyl-2-butenoic-acid_2-methoxyquinoline-4-carboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1cc(OC)nc2ccccc12
INCHI=InChI=1S/C26H25N3O3/c1-4-17(2)25(30)29(14-13-18-16-27-22-11-7-5-9-19(18)22)26(31)21-15-24(32-3)28-23-12-8-6-10-20(21)23/h4-12,15-16,27H,13-14H2,1-3H3/b17-4+
INCHIAUX=ZLCLHFXAFUPXFE-HAVNEIBRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212074
SCANS=591
107.049194	33.768772
130.068207	40.629601
144.04364	288.341888
144.080872	2162.345215
144.103485	24.617701
151.039932	136.573288
156.083527	63.358997
159.090286	102.296394
167.071594	40.327461
182.096909	133.787231
187.086517	304.511566
194.096878	31.02972
210.086487	53.439064
222.089188	39.305656
224.103317	71.104233
224.108963	150.235016
250.084137	276.640991
252.10405	74.648903
255.130203	24.495811
267.148865	22.231852
284.121216	44.202648
311.135193	43.500221
311.138214	251.925705
410.186462	1202.955688
426.29068	52.428349
427.170868	108.261658
427.176819	58.14183
427.192169	425.078064
427.265076	30.309252
427.27002	47.061985
428.192505	86.199387
429.253357	31.684149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212075
PEPMASS=400.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N2CCCC(C(=O)NCCc3c[nH]c4ccccc34)C2)cc1
INCHI=InChI=1S/C25H25N3O2/c1-2-18-9-11-19(12-10-18)25(30)28-15-5-6-21(17-28)24(29)26-14-13-20-16-27-23-8-4-3-7-22(20)23/h1,3-4,7-12,16,21,27H,5-6,13-15,17H2,(H,26,29)
INCHIAUX=BCWIRXMFEYFTPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212075
SCANS=592
123.089981	30.534069
123.095573	41.440693
140.071045	74.483536
144.044571	862.468567
144.055923	57.469086
144.081039	2577.722412
145.090668	50.537415
167.07338	21.40048
170.06105	79.755013
198.090866	43.671337
212.106415	212.743332
212.112152	22.426809
240.101852	1242.706787
240.110153	56.612492
240.115921	17.745514
241.099152	54.249569
257.129059	934.650208
400.201263	305.658112
400.212097	68.110352
401.19989	38.178413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212076
PEPMASS=515.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_abscisic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)/C=C(/C)C=CC1(O)C(C)=CC(=O)CC1(C)C
INCHI=InChI=1S/C32H38N2O4/c1-6-7-8-9-14-29(36)34(18-16-25-22-33-28-13-11-10-12-27(25)28)30(37)19-23(2)15-17-32(38)24(3)20-26(35)21-31(32,4)5/h1,10-13,15,17,19-20,22,33,38H,7-9,14,16,18,21H2,2-5H3/b17-15?,23-19-
INCHIAUX=UXRREWWXNXRECR-DWKHWUFRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212076
SCANS=593
106.468773	128.0
130.06456	30.0
144.081802	2090.236816
144.101608	36.0
144.556335	15.0
144.977737	26.0
145.08934	147.0
173.106339	765.0
174.061691	29.0
185.1082	744.0
197.102325	67.0
206.521698	11.0
212.11824	93.0
265.383087	75.0
295.157898	119.0
316.149536	89.0
372.21637	127.0
475.214142	11.0
514.19165	36.0
514.223694	110.0
515.135803	12.0
515.29248	4572.007324
515.317688	235.317459
515.374695	22.0
515.442444	22.0
515.460266	61.0
516.123718	22.0
516.230774	56.0
516.437744	38.0
516.773315	15.0
517.31543	42.268135
518.059448	21.0
518.088074	14.0
520.675903	21.0
571.565979	11.0
640.753906	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212077
PEPMASS=461.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_4-methoxy-2-methylbenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(OC)cc1C
INCHI=InChI=1S/C29H36N2O3/c1-4-5-6-7-8-9-10-15-28(32)31(29(33)25-17-16-24(34-3)20-22(25)2)19-18-23-21-30-27-14-12-11-13-26(23)27/h4,11-14,16-17,20-21,30H,1,5-10,15,18-19H2,2-3H3
INCHIAUX=OGJAZPJHUGRZFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212077
SCANS=594
105.069969	62.634613
130.065414	641.255676
132.082031	76.597214
144.080734	2693.135742
145.040512	404.286865
158.095032	126.675926
170.095306	205.805634
172.11322	145.361801
175.123535	286.554535
184.113617	57.278133
187.120819	167.003403
196.100952	62.53363
283.074432	59.583824
318.196228	126.268364
461.22934	211.850067
461.269928	8595.952148
461.296448	170.867096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212079
PEPMASS=393.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_salicylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1O
INCHI=InChI=1S/C23H24N2O4/c1-16(26)7-6-12-22(28)25(23(29)19-9-3-5-11-21(19)27)14-13-17-15-24-20-10-4-2-8-18(17)20/h2-5,8-11,15,24,27H,6-7,12-14H2,1H3
INCHIAUX=BHAFQZLPDMVYSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212079
SCANS=596
107.049683	252.130447
118.065536	134.518539
144.080658	3607.316406
144.09227	160.203644
171.091782	667.752441
250.107666	226.007156
364.154205	566.480164
393.180115	2305.504639
393.21521	1058.990967
393.262024	77.966499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212080
PEPMASS=455.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_6-hydroxy-hexanoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C29H30N2O3/c32-20-8-2-5-13-28(33)31(19-18-25-21-30-27-12-7-6-11-26(25)27)29(34)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,21,30,32H,2,5,8,13,18-20H2
INCHIAUX=RSXCOFGLAJXYBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212080
SCANS=597
102.055504	165.751099
103.054436	1977.831299
105.069824	4232.099121
117.070343	750.018372
130.064636	851.302002
131.049667	1942.747681
143.073395	547.864746
145.064758	1103.31189
156.08194	341.079712
159.09343	478.43454
167.083557	243.499847
180.094757	84.825706
185.068863	180.755524
187.086456	478.266571
193.100464	155.830124
195.116348	2903.586914
203.082047	544.33374
223.111618	3229.429443
231.113831	1387.108276
234.127975	311.677795
245.131012	80.941666
248.142685	1041.504517
262.125275	66.053917
275.129883	615.799622
277.133606	1353.558228
291.149475	5540.813477
337.184784	24.954218
348.162689	79.543571
348.171478	74.543571
363.16925	99.431328
366.185516	5456.85498
395.280457	50.904716
409.190704	4055.046387
453.354614	77.667671
455.232849	11675.311523
455.278137	82.128761
455.294739	32.223797
455.317841	110.796883
455.331604	52.18243
456.260498	210.805023
457.312317	264.46933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212081
PEPMASS=359.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_Tryptamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C16H20N2O6/c19-8-12(20)13(21)14(22)15(23)16(24)17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7-8,12-15,18,20-23H,5-6H2,(H,17,24)/t12-,13+,14-,15-/m0/s1
INCHIAUX=HRCLPEOXNWEEBN-XGUBFFRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212081
SCANS=598
100.039894	174.21106
101.023735	58.237823
102.057129	71.561333
105.071266	50.499653
108.044083	404.313873
110.0224	57.060337
111.008736	108.172462
112.039825	50.107861
113.023804	344.636963
114.055595	209.109421
115.054817	328.229492
116.057541	65.213875
117.05677	228.623077
117.070068	2843.014404
117.079849	78.74456
118.065254	897.558044
124.039383	376.40155
125.023804	128.756042
125.041344	49.735268
126.055244	1478.768677
128.049255	84.492165
128.061859	84.489876
129.07048	137.760559
130.065735	415.046722
132.080658	3251.384033
134.023392	50.352345
141.017761	243.823715
142.04953	788.349915
142.066101	62.762066
143.059402	49.58107
143.072983	1250.602295
144.012665	100.160622
144.054916	75.461349
144.065369	800.29303
144.081085	154493.421875
144.095367	2596.365967
144.429169	134.583588
144.436081	141.454819
145.105484	83.720787
152.034363	1323.535278
152.045074	67.40892
155.061264	132.653122
156.081223	2645.976562
158.045288	914.494995
158.097458	420.478485
159.099686	123.287666
160.059601	105.891891
161.106735	112.031395
167.072754	81.700638
168.081009	830.991699
169.020721	64.090416
170.045166	398.512024
170.059616	75.25988
170.079193	53.113762
170.097672	113.741524
171.091003	130.387634
172.09877	52.319519
173.107071	84.761032
176.056061	764.926636
177.057404	66.084572
180.082443	90.074585
184.074966	86.130035
184.099152	590.947815
185.02858	69.293594
185.080185	88.728722
185.107635	8959.938477
185.126068	80.212952
186.091507	340.419708
186.126678	50.863323
188.055649	14201.383789
188.065552	278.640747
188.09169	59.555466
194.066071	640.851562
197.084702	228.507202
198.093216	175.568497
202.070541	135.037979
206.066147	6956.693848
208.076187	56.950352
210.0914	245.343277
211.094635	89.74955
214.087311	78.412971
215.091461	54.757889
215.119492	137.986755
220.08223	55.398762
226.110336	590.550415
227.113678	196.48497
228.103653	66.613235
233.127701	107.260315
239.118057	130.285385
254.078629	137.632996
257.129089	254.9245
260.091644	492.265717
261.094727	63.007595
272.092194	883.683228
283.108948	60.411095
290.102448	8901.605469
290.120117	69.000732
292.113495	56.217098
301.118439	1654.177734
301.129974	83.232414
301.141571	51.229
302.102722	2164.761719
302.110077	69.091629
308.110901	70.522682
308.117859	58.367172
319.128876	13341.94043
319.139832	67.732086
319.151855	142.486481
319.158936	52.469257
320.111511	133.866531
320.117554	126.873253
320.147614	88.329018
337.027405	77.037918
337.118561	58.445892
337.139587	33887.269531
337.158905	82.631668
337.165894	301.114594
338.158386	60.595886
338.165192	101.311081
339.14975	149.066025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212082
PEPMASS=319.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_Tryptamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C16H20N2O6/c19-8-12(20)13(21)14(22)15(23)16(24)17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7-8,12-15,18,20-23H,5-6H2,(H,17,24)/t12-,13+,14-,15-/m0/s1
INCHIAUX=HRCLPEOXNWEEBN-XGUBFFRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212082
SCANS=599
117.057945	153.195663
121.027702	79.230392
128.050858	55.226143
130.065887	1595.433472
132.045349	116.869774
132.080841	369.448334
142.065414	730.418579
144.044815	1440.534668
144.082291	241.805176
146.062164	35.600246
157.074646	68.212929
158.062439	261.508942
159.092163	1384.98645
160.075653	721.448486
169.076447	1534.640991
170.058701	183.356476
172.062958	44.892937
185.072495	156.092316
187.087112	6841.981445
200.096252	91.297302
314.12912	1399.586182
332.138214	3449.828125
333.201599	109.944656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212083
PEPMASS=332.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_formic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C20H17N3O2/c24-13-23(10-9-15-12-21-18-8-4-2-6-16(15)18)20(25)19-11-14-5-1-3-7-17(14)22-19/h1-8,11-13,21-22H,9-10H2
INCHIAUX=JLSHGIKTVQTYDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212083
SCANS=600
101.082169	131.0
103.052872	127.0
109.029922	272.0
113.965065	116.0
115.052444	238.0
117.068832	381.0
117.074402	143.0
117.530281	646.0
121.064957	16797.121094
130.06813	125.0
131.908798	6205.0
132.044113	127.0
133.040726	759.0
137.189941	646.0
143.074036	121.0
144.043533	195.0
144.063904	7348.0
144.079544	10081.319336
145.091797	212.0
151.005493	154.0
153.040741	138.0
156.430344	646.0
158.851974	646.0
164.070023	557.0
167.008667	158.0
171.197479	645.0
175.448593	646.0
177.141891	645.0
179.108078	145.0
181.465729	645.0
186.922363	645.0
188.954895	1292.0
189.598801	645.0
191.658844	646.0
192.616745	646.0
192.991837	162.0
207.425507	645.0
209.064148	138.0
216.939789	131.0
217.173492	646.0
226.814041	646.0
234.263565	646.0
237.089386	646.0
237.108734	142.0
244.586533	646.0
250.069839	645.0
254.700745	646.0
264.570068	645.0
265.109375	267.0
281.13028	140.0
281.175049	119.0
283.116699	179.0
283.3255	646.0
316.127167	646.0
322.819519	645.0
347.67569	646.0
368.221313	646.0
377.452484	645.0
387.589111	645.0
392.452606	646.0
395.157959	645.0
398.486847	645.0
422.296265	645.0
428.580902	646.0
437.181458	646.0
443.628387	645.0
464.294098	711.0
468.744812	645.0
476.049896	646.0
483.687775	646.0
486.067169	646.0
520.808533	645.0
522.616577	646.0
528.99823	646.0
531.327148	645.0
538.636108	646.0
541.980225	645.0
560.074341	711.0
564.677856	646.0
573.053833	645.0
621.499634	646.0
623.317749	646.0
644.161499	646.0
660.301758	645.0
664.813416	656.0
686.614014	646.0
704.991455	645.0
731.847961	646.0
734.059021	645.0
763.488159	645.0
860.969849	645.0
889.048584	645.0
959.980225	645.0
986.398193	646.0
992.504517	645.0
1004.733765	646.0
1018.360596	646.0
1039.803467	645.0
1101.84082	646.0
1171.775146	646.0
1172.291382	711.0
1181.710083	645.0
1191.426636	646.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212084
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H14N2O2/c15-8-12(16)13-6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14-15H,5-6,8H2,(H,13,16)
INCHIAUX=XMICWVXOXYERPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212084
SCANS=601
105.032944	82.0
107.049728	158.0
109.064369	80.0
117.071007	94.0
124.063309	134.0
132.078415	95.0
137.059845	3615.947998
137.066727	84.0
137.2341	13.0
137.699982	26.0
143.072159	93.0
144.067673	131.0
144.080811	6982.623047
144.097748	77.0
145.269104	16.0
155.058304	118.0
157.358963	13.0
161.10997	387.0
165.055298	1702.0
175.96489	13.0
177.627182	13.0
180.114197	13.0
184.730011	13.0
198.093597	189.0
216.729324	13.0
223.514648	13.0
224.21962	13.0
286.134705	13.0
308.116638	119.0
308.133179	65.0
324.206543	121.0
325.156799	367.0
384.515533	13.0
414.649689	13.0
420.941803	13.0
534.910034	13.0
542.038696	13.0
559.034058	13.0
593.842468	13.0
597.061768	13.0
672.904663	13.0
726.555054	15.0
750.593384	11.0
802.315674	13.0
853.942566	13.0
955.9552	13.0
962.902222	13.0
1035.998413	13.0
1049.00061	13.0
1058.156494	13.0
1060.262451	13.0
1146.557739	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212085
PEPMASS=273.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C16H20N2O2/c1-12(19)5-4-8-16(20)17-10-9-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H,17,20)
INCHIAUX=RMZXRVIQHCQVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212085
SCANS=602
130.065231	130.817947
132.079361	61.171574
140.03154	91.234528
144.081039	1430.877686
144.097397	40.602238
185.108047	96.39518
188.05571	63.54818
239.115433	87.256744
476.184875	93.954536
505.20932	249.688431
521.290222	88.89827
523.217407	1951.539551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212086
PEPMASS=241.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C15H16N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h1,4-7,11,17H,3,8-10H2,(H,16,18)
INCHIAUX=UKBJCLGSRSWGCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212086
SCANS=603
104.050171	100.0
109.598091	471.0
111.885521	11.0
112.208038	257.0
114.277138	471.0
115.056679	222.0
117.069427	528.0
117.076111	107.0
118.060417	94.0
126.088539	2573.0
127.049759	97.0
127.055069	234.0
129.038452	46.0
137.690781	20.0
139.302521	26.0
139.421173	11.0
143.072052	632.0
144.080551	12317.748047
144.090302	67.0
144.646988	11.0
145.104477	55.0
147.479004	12.0
148.063217	84.0
153.645599	257.0
155.060272	94.0
155.093521	100.0
169.091492	102.0
183.077026	471.0
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188.816757	471.0
196.20813	471.0
199.610718	257.0
200.090302	117.0
203.248505	471.0
206.93721	257.0
210.777634	471.0
211.215668	11.0
212.105362	270.0
212.541626	257.0
228.133469	99.0
230.132858	104.0
231.125092	90.0
262.011444	11.0
270.788452	11.0
277.602142	471.0
279.289917	257.0
307.904419	257.0
314.342529	471.0
314.364807	11.0
320.959778	257.0
321.432648	257.0
325.443573	257.0
369.572754	471.0
370.829865	471.0
389.570557	257.0
397.672119	471.0
420.091553	471.0
435.042969	471.0
441.777832	471.0
491.21936	257.0
505.29834	257.0
508.18335	257.0
540.810791	471.0
550.378357	471.0
557.223389	257.0
569.67511	257.0
596.440247	471.0
603.480225	257.0
605.039978	471.0
610.879761	257.0
616.388794	471.0
644.352905	257.0
662.579956	471.0
671.796936	257.0
698.567444	518.0
712.66864	471.0
717.473267	11.0
721.652588	471.0
747.223755	257.0
779.121216	257.0
800.839417	257.0
802.956482	257.0
805.397217	518.0
814.963928	257.0
838.945862	481.0
843.546814	471.0
875.129517	471.0
881.29187	257.0
883.718018	257.0
898.45813	11.0
906.422363	11.0
911.650146	257.0
963.067932	283.0
982.219727	11.0
986.200989	471.0
989.676331	471.0
1020.386536	471.0
1021.329956	471.0
1053.808105	471.0
1085.469482	257.0
1088.783691	11.0
1151.967285	471.0
1159.249878	257.0
1164.239014	471.0
1171.108643	471.0
1171.861206	257.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212087
PEPMASS=281.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccccc1O
INCHI=InChI=1S/C17H16N2O2/c20-16-8-4-2-6-14(16)17(21)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19-20H,9-10H2,(H,18,21)
INCHIAUX=XBPYTDZHCNJRBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212087
SCANS=604
103.054176	51.63369
105.044792	232.803116
105.070602	27.647034
106.988693	21.385891
107.013885	86.337952
107.025215	28.936071
107.039787	85.954193
107.0494	28913.46875
107.059082	378.684692
107.064072	75.218933
107.081116	30.830912
107.274994	37.701126
107.547104	27.006962
107.976341	21.052658
108.058434	38.702644
108.065201	47.79459
108.117683	27.203077
109.0653	883.77594
115.054848	342.199463
116.048889	43.889969
116.058273	94.734039
116.062355	56.021496
117.057877	230.397232
117.07	2624.284668
117.080185	62.403915
117.087883	28.847662
118.066132	183.266815
119.049347	1791.711792
119.060509	113.405289
121.065727	30.858919
123.044334	450.155731
125.059807	1818.502319
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145.109787	30.290939
146.06012	26.925756
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152.063141	75.092918
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155.060242	243.580353
156.06398	22.75275
159.091507	331.145172
160.07634	114.608955
160.094559	31.356745
170.061661	23.401979
178.086792	227.73262
248.07312	20.822687
250.122009	42.193588
260.100616	37.820202
260.109314	43.466988
261.112244	28.42042
263.093842	365.503296
264.09259	54.585087
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266.117615	144.748627
277.132568	124.568779
278.117218	3209.692871
278.135437	45.31691
279.108856	34.3311
295.144287	2975.983154
296.159302	34.567566
363.043854	25.32362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212088
PEPMASS=277.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-furoic-acid_Tryptamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccco1
INCHI=InChI=1S/C15H14N2O2/c18-15(14-6-3-9-19-14)16-8-7-11-10-17-13-5-2-1-4-12(11)13/h1-6,9-10,17H,7-8H2,(H,16,18)
INCHIAUX=DRMVPEKPNDBZMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212088
SCANS=605
100.075668	8042.848633
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102.048431	137.725632
103.05452	2261.811768
103.060387	164.212219
104.049622	1251.262939
104.056862	320.324005
115.054039	14325.136719
115.064964	773.318909
116.049805	1751.845215
116.061218	2660.365479
117.057419	5092.147949
117.069885	43689.988281
117.077827	1451.497925
117.083664	372.172974
118.059105	93.54509
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126.091293	3026.137695
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130.064651	423.601654
130.069214	1143.621094
131.070236	149.586426
132.080643	3474.375244
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134.059982	398.074097
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142.06694	90.388824
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143.072754	29133.851562
143.08432	258.890167
143.089539	565.096436
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144.046616	464.085785
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144.065964	102.376854
144.069244	870.501404
144.080872	567339.125
144.089233	4995.085938
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144.104935	720.867004
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144.271011	81.163742
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144.436203	394.827026
144.65239	78.951225
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145.139587	138.15918
145.365891	239.956848
145.405609	100.602859
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146.06842	274.653198
146.147568	95.806885
148.787567	87.886261
153.068848	97.348076
154.066406	141.303543
155.060364	2545.578613
155.064972	772.90155
155.072357	430.723114
155.078293	85.01664
156.064697	805.746338
156.071625	85.613976
156.079803	128.978729
158.096558	172.87236
159.092712	333.435089
161.107529	9658.087891
161.114746	361.038605
167.072784	366.088623
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169.088776	321.258392
170.096176	832.010437
171.097031	140.355423
171.101898	96.335266
171.149445	149.013794
172.151459	111.268776
180.08194	559.771667
183.068344	541.03717
187.087006	835.595459
198.090973	5041.860352
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199.130829	87.082733
208.11084	312.824066
211.076157	81.643005
214.122131	256.59787
226.122833	7225.719238
226.131485	132.75238
243.148346	2495.638672
244.151367	1136.290283
525.435303	89.658173
570.365051	87.056114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212089
PEPMASS=243.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclobutanecarboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)C1CCC1
INCHI=InChI=1S/C15H18N2O/c18-15(11-4-3-5-11)16-9-8-12-10-17-14-7-2-1-6-13(12)14/h1-2,6-7,10-11,17H,3-5,8-9H2,(H,16,18)
INCHIAUX=XHRBVPGBQAVBGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212089
SCANS=606
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120.052238	30.550125
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144.07103	45.117481
144.080917	112956.054688
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144.095779	979.581909
144.103989	29.81852
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149.07135	355.184143
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156.010269	31.506632
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218.087204	65.352242
233.109009	111.811745
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249.102341	364.015564
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278.128265	573.814209
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296.097534	31.299458
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297.10257	37.719257
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314.091492	51.003101
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314.123627	32.864067
314.131378	55.229359
315.118958	46.704239
315.129456	30.974909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212090
PEPMASS=299.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formic-acid_cyclohexanecarboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN(CCc1c[nH]c2ccccc12)C(=O)C1CCCCC1
INCHI=InChI=1S/C18H22N2O2/c21-13-20(18(22)14-6-2-1-3-7-14)11-10-15-12-19-17-9-5-4-8-16(15)17/h4-5,8-9,12-14,19H,1-3,6-7,10-11H2
INCHIAUX=CIMFNYRXRFRZEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212090
SCANS=607
125.06855	246.0
135.228653	130.0
143.074036	115.0
143.082397	403.0
144.009247	87.0
144.082275	1165.657715
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406.043762	43.0
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428.789032	30.0
429.230286	2683.93335
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449.113464	92.0
574.709351	11.0
596.156433	11.0
648.121887	11.0
718.954834	11.0
772.524109	11.0
903.776306	11.0
940.479187	11.0
1004.116577	11.0
1019.604004	11.0
1196.419434	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212091
PEPMASS=389.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_6-hydroxy-hexanoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)N(CCc1c[nH]c2ccccc12)C(=O)CCCCCO
INCHI=InChI=1S/C22H32N2O4/c25-15-7-1-3-11-21(27)24(22(28)12-4-2-8-16-26)14-13-18-17-23-20-10-6-5-9-19(18)20/h5-6,9-10,17,23,25-26H,1-4,7-8,11-16H2
INCHIAUX=ASKIFQRFVWRTHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212091
SCANS=608
103.055534	107.599159
103.060677	21.345369
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127.054382	1021.660095
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314.148743	57.741302
314.157501	26.800182
559.539246	33.975231
850.311462	73.148285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212092
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)C(O)c1ccccc1
INCHI=InChI=1S/C18H18N2O2/c21-17(13-6-2-1-3-7-13)18(22)19-11-10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,20-21H,10-11H2,(H,19,22)
INCHIAUX=XQPWWBBXGLJXSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212092
SCANS=609
102.127487	164.658325
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144.081863	197.681503
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170.097794	23.143188
225.054535	28.099804
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317.117279	115.796593
317.125763	2652.883545
317.146179	51.872375
317.162659	12.322281
318.118561	18.597345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212093
PEPMASS=310.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitrobenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C17H15N3O3/c21-17(12-5-7-14(8-6-12)20(22)23)18-10-9-13-11-19-16-4-2-1-3-15(13)16/h1-8,11,19H,9-10H2,(H,18,21)
INCHIAUX=FWDHGWNGPRPYAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212093
SCANS=610
101.52787	18.766655
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117.061447	48.533802
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127.053932	624.293213
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142.063141	71.488373
142.069046	44.556709
143.072968	1462.054321
143.081558	55.355999
143.091827	31.402042
143.706985	20.449717
143.744843	22.896177
143.814514	20.919434
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143.964005	17.585104
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144.06012	46.799461
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144.080917	115675.9375
144.095352	1084.947754
144.191406	30.957502
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144.995316	35.982605
145.014572	47.348469
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155.060791	74.935905
159.091843	57.281067
170.060928	24.174347
202.935181	5085.043945
202.947556	140.364166
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204.079742	59.522671
204.084122	28.065907
217.0896	35.017445
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219.09819	23.252947
220.947327	24.614355
221.95047	21.548464
230.828873	18.077036
230.907715	52.020401
230.916153	111.328705
230.929764	39377.796875
230.939896	512.981567
230.945724	297.15802
230.950806	165.83757
230.95726	62.280785
230.963684	22.788946
230.975815	27.516495
231.607544	21.067287
231.943024	61.686241
231.965317	26.038782
231.980133	20.843416
232.071594	18.188036
232.076431	593.092163
232.099289	20.033426
246.088608	72.603546
247.094894	133.519547
247.100006	515.008484
247.956757	2969.052246
247.988922	17.590775
248.102707	149.233826
248.968323	40.426273
273.971619	672.085083
362.003143	254.165207
373.022797	35.679008
374.003754	4493.652344
391.029785	8762.064453
391.050842	74.242065
391.061066	72.089142
392.052856	46.375221
392.079346	27.138678
393.027283	23.246399
413.016541	46.556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212094
PEPMASS=297.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-fluoro-2-methylbenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C18H17FN2O/c1-12-10-14(19)6-7-15(12)18(22)20-9-8-13-11-21-17-5-3-2-4-16(13)17/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)
INCHIAUX=UZDXMHXGCGUUPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212094
SCANS=611
102.130745	16.632418
103.019096	106.521225
103.052498	62.379669
115.053886	215.171722
116.050903	87.985939
117.054916	53.189022
117.060814	44.6744
117.070129	1641.827759
118.065376	321.817322
127.05497	439.857574
128.063431	139.68924
132.081573	159.49115
143.073563	1284.486816
143.084106	45.256142
144.021332	32.207432
144.029526	26.388594
144.045059	52.541508
144.052536	42.934582
144.060989	35.362125
144.071747	159.936218
144.080933	95784.71875
144.09465	964.704041
144.104431	70.263535
144.179672	29.129654
144.210129	10.392785
144.298889	22.199116
144.386978	31.702862
144.429764	22.841835
144.437393	18.612612
144.654556	12.318105
144.6716	37.977013
144.685989	24.133722
144.704987	11.456872
144.755066	38.395985
144.762299	15.510357
144.849777	12.830337
144.909622	18.598499
144.93425	19.003834
144.958069	12.382691
144.968674	32.080967
145.012329	10.579657
145.032959	21.45981
145.04718	35.583145
145.060959	26.103777
145.067291	120.827797
145.076279	80.274643
145.102585	13.684443
145.113937	30.763977
145.162354	23.417894
145.200714	30.339645
145.212021	16.587137
145.223694	11.500338
145.259628	13.577015
145.312241	28.958649
145.319931	13.630473
145.330292	18.565559
145.428925	14.066492
145.578445	14.145601
145.666916	14.403226
145.685287	16.371286
145.776306	12.426292
145.997513	21.138611
146.060684	131.784912
155.060379	77.470139
162.052963	13.214803
169.935303	39.167953
181.937195	400.964447
181.956909	19.142735
182.944046	42.467976
183.935043	198.410812
218.095596	43.009659
224.97673	117.072197
227.929443	482.123322
229.925781	141.939835
244.951691	56.665653
246.090897	61.022686
246.954102	21.534798
270.973816	224.335785
272.970184	88.899345
300.892365	42.015011
359.003723	170.931015
371.001617	213.577316
371.00885	97.694199
372.006439	57.841404
373.001801	334.863586
388.0289	2058.283447
389.251343	40.701988
390.027679	1253.473267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212095
PEPMASS=391.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodobenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccccc1I
INCHI=InChI=1S/C17H15IN2O/c18-15-7-3-1-6-14(15)17(21)19-10-9-12-11-20-16-8-4-2-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,21)
INCHIAUX=WGRQSEAVBPTEOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212095
SCANS=612
102.055283	131.793427
113.071686	149.784439
144.081131	107.228996
270.145294	347.643829
363.110596	66.645393
363.123474	87.185143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212096
PEPMASS=388.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromo-3-nitrobenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1Br
INCHI=InChI=1S/C17H14BrN3O3/c18-16-13(5-3-7-15(16)21(23)24)17(22)19-9-8-11-10-20-14-6-2-1-4-12(11)14/h1-7,10,20H,8-9H2,(H,19,22)
INCHIAUX=YAZBIDKIOPGUHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212096
SCANS=613
101.026917	37.481831
101.038742	13532.085938
101.04541	144.530273
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101.059166	42.019966
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102.262352	56.545227
103.054207	763.60321
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115.054276	1032.67627
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116.049141	154.800842
116.06263	37.731548
117.056717	621.369934
117.069832	6141.649414
117.084282	74.435051
118.065872	645.614502
119.04937	1946.700928
119.056351	42.991711
119.088272	56.012787
127.054413	1779.460938
127.0588	43.590542
127.065147	64.191521
128.05011	564.971436
128.063538	35.057533
128.074371	33.47393
128.845154	33.057522
128.994446	19.694492
129.016449	86.078163
129.023956	59.840786
129.033432	48269.664062
129.045425	5449.393555
129.100906	25.697533
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130.066101	117.731071
130.394699	22.696384
130.927292	18.716143
131.073151	21.52516
132.080688	551.537842
142.065506	168.677307
142.136261	35.196369
143.073013	4106.725586
143.080093	169.997131
143.086548	44.373516
143.744675	23.662447
143.8349	34.363075
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143.952774	29.585159
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144.009003	38.396667
144.023041	26.543072
144.035049	17.322151
144.042984	64.027084
144.052994	63.021824
144.069778	120.996178
144.080887	102206.304688
144.091217	54.72768
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144.767593	17.994841
144.831894	20.95665
144.890701	19.168484
144.897202	27.133858
144.930603	17.620365
144.947739	18.592716
144.958572	22.723215
145.016418	61.757046
145.065186	325.666687
145.073563	76.275047
145.101685	40.553467
145.162186	20.372477
145.170227	18.12282
145.278305	24.762304
145.397171	21.03673
146.060852	1161.784912
146.070343	18.468586
146.7052	17.640017
155.06044	453.20047
155.075745	30.537741
156.062088	78.065704
159.093369	91.388283
170.057266	29.673733
170.065033	47.081898
172.075745	485.900482
173.079071	84.361618
188.033691	49.272968
196.177826	25.067739
228.079559	51.71125
229.088333	153.397903
242.100052	28.272396
243.105637	18.437836
244.109497	89.413353
244.166656	28.683439
254.091278	61.143204
254.098862	242.923676
257.082916	690.598206
257.091705	32.173782
260.105896	109.037506
261.108307	31.279785
271.124542	22.099695
272.107117	3770.057129
272.11972	108.465599
272.133179	55.471828
273.120087	61.941906
289.1073	32.217468
289.131561	129.805542
289.134521	1213.585815
290.164703	35.123486
366.631744	51.171131
659.156128	61.755577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212097
PEPMASS=293.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
INCHI=InChI=1S/C19H20N2O/c1-2-14-7-9-15(10-8-14)19(22)20-12-11-16-13-21-18-6-4-3-5-17(16)18/h3-10,13,21H,2,11-12H2,1H3,(H,20,22)
INCHIAUX=RYJIZVKPCPSLOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212097
SCANS=614
105.907173	13.0
123.848236	135.0
130.064682	434.858582
131.078537	67.0
135.488129	16.0
143.0672	227.0
150.997787	198.0
152.041748	106.0
153.069229	1870.0
153.089325	78.0
155.085693	99.0
158.978699	65.0
159.091721	1861.0
160.075684	290.0
160.08165	13.0
160.0896	115.0
167.355927	15.0
180.255463	145.0
181.065094	9720.973633
181.07666	141.0
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181.82135	35.0
182.506042	36.0
182.665207	27.0
183.789841	30.0
193.43721	13.0
198.093613	124.0
202.568375	13.0
212.285263	13.0
229.014404	120.0
238.513504	13.0
241.833481	13.0
254.40007	13.0
260.680969	13.0
261.493073	13.0
303.051208	13.0
312.1604	92.0
315.71402	13.0
321.590363	13.0
323.587555	13.0
326.487061	13.0
339.149872	539.0
342.13089	24.0
353.164764	13.0
354.795898	13.0
356.270691	102.0
357.157623	270.0
359.131897	237.0
395.845123	13.0
398.185944	13.0
448.072266	13.0
464.537811	13.0
468.445648	13.0
485.194977	13.0
525.190552	13.0
565.2005	13.0
607.700806	13.0
630.127747	13.0
649.850342	13.0
688.64032	13.0
853.814087	13.0
966.453491	13.0
1026.134033	13.0
1028.187744	13.0
1033.674316	13.0
1037.272827	13.0
1084.04187	11.0
1099.527344	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212098
PEPMASS=357.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethynyl-benzoic-acid_cyclopropanecarboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)N(CCc2c[nH]c3ccccc23)C(=O)C2CC2)cc1
INCHI=InChI=1S/C23H20N2O2/c1-2-16-7-9-17(10-8-16)22(26)25(23(27)18-11-12-18)14-13-19-15-24-21-6-4-3-5-20(19)21/h1,3-10,15,18,24H,11-14H2
INCHIAUX=MQELEGLOUQHEEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212098
SCANS=615
103.05352	151.730316
104.049744	78.643593
111.994972	2043.897095
113.99118	36.794724
115.054718	1266.932373
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145.182327	16.239412
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145.291656	51.026283
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145.332855	29.895658
145.351303	26.440104
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145.376801	18.745457
145.587402	21.063992
145.635498	18.775738
145.775909	31.408728
145.81102	15.561175
145.899094	15.860835
145.915863	12.938989
146.048172	16.996164
146.055771	31.381847
146.068466	24.997856
146.397629	12.5996
146.528778	27.481953
155.061142	461.626953
156.063232	53.614559
157.016602	1888.613037
158.000473	425.31424
159.012756	187.184433
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167.072098	33.595192
169.016647	335.450989
183.032974	236.539597
197.49501	21.489523
271.065063	20.776129
282.079559	1128.070435
282.095642	65.166191
283.062164	462.579498
284.066284	79.257248
284.076416	156.538727
300.089325	1656.435181
1122.30896	64.86364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212099
PEPMASS=367.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_glycolic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(CCc2c[nH]c3ccccc23)C(=O)CO)c(C)c1
INCHI=InChI=1S/C21H22N2O4/c1-14-11-16(27-2)7-8-17(14)21(26)23(20(25)13-24)10-9-15-12-22-19-6-4-3-5-18(15)19/h3-8,11-12,22,24H,9-10,13H2,1-2H3
INCHIAUX=ZDCHYKAOGQNIRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212099
SCANS=616
103.054512	2823.466797
103.06073	60.861103
103.069328	24.514923
103.851608	26.902458
103.969025	35.71154
104.04216	26.865135
104.049316	84.157143
104.977051	36.866405
105.044815	42.991516
105.053406	43.896278
105.059196	85.304855
105.070023	48111.222656
105.077675	131.763824
105.082726	624.128235
105.21315	24.720488
105.669334	22.661314
105.774063	24.364008
105.779823	25.052244
105.802963	27.098537
105.922615	28.249294
106.125465	29.943537
107.073013	40.195339
107.086502	1855.961792
115.053902	913.011597
115.061707	41.159298
116.049911	107.755463
117.057335	386.252197
117.069908	4725.39502
117.076408	47.295742
117.083542	48.937992
118.064865	515.787354
118.080894	41.832169
119.084656	70.837761
123.080719	3667.77124
123.088669	65.735733
123.099541	25.866531
125.317818	28.238626
127.054665	1681.272583
127.061287	24.186512
128.049591	329.668884
128.062943	28.26269
129.065506	38.061111
131.06955	60.983372
132.080811	594.368652
132.089752	74.082359
132.945847	32.240288
132.964111	35.81691
133.000427	40.522999
133.008789	56.195889
133.027664	73.064346
133.038681	110.437149
133.055405	154.62056
133.065079	124597.125
133.077896	4075.513916
133.085434	56.287594
133.092056	28.11367
133.288727	23.743017
133.325897	24.770258
133.400589	50.685707
133.680191	23.78727
133.939651	26.707729
134.010864	46.02393
134.030197	38.123337
134.086823	41.12101
134.101837	27.997332
134.167068	27.048552
134.197174	26.479324
135.616913	22.61492
142.06456	101.647476
143.073151	3304.764404
143.087585	57.986958
143.76741	30.571667
143.952087	27.842077
143.968796	27.412594
144.027817	36.919495
144.035843	55.032173
144.045197	28.064793
144.054947	33.486069
144.07019	175.485687
144.080917	87944.570312
144.08873	98.313713
144.095261	925.642883
144.10791	35.614262
144.289871	25.609529
144.645035	25.783796
144.791138	43.602669
144.967377	44.95298
144.97551	26.251753
145.043213	29.388134
145.066437	245.04451
145.114792	29.276577
146.06073	40.48473
146.06781	26.462524
150.091537	2726.76123
155.060776	250.30098
159.091599	82.340134
159.100418	30.581509
160.095047	35.455105
170.059662	58.309315
176.107773	664.164795
176.113312	77.606194
246.091812	128.318726
247.098053	51.450253
248.141724	79.933449
258.121063	48.7686
258.130676	65.588966
261.114624	537.355225
262.118164	96.407372
264.139954	30.443426
275.155212	28.705061
276.138336	5010.685059
276.152893	96.879784
277.148041	40.469063
293.165009	4822.807129
293.178864	24.930788
294.178375	25.347929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212100
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C18H17ClN2O/c1-12-10-14(19)6-7-15(12)18(22)20-9-8-13-11-21-17-5-3-2-4-16(13)17/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)
INCHIAUX=AELIGPSVGGVAPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212100
SCANS=617
101.060966	427.848694
144.078354	96.747643
147.11937	113.611893
175.015686	2981.55835
275.067657	474.304657
331.130432	6323.703125
387.192474	3805.35376
387.223022	125.946411
387.252014	70.589096
387.270905	143.303787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212101
PEPMASS=335.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloro-2-methylbenzoic-acid_Tryptamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cl)cc1C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C18H17ClN2O/c1-12-6-7-14(19)10-16(12)18(22)20-9-8-13-11-21-17-5-3-2-4-15(13)17/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)
INCHIAUX=VRMFUQGUOZOPPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212101
SCANS=618
144.080917	2549.766846
144.094391	26.90736
238.128693	176.890854
238.134949	243.698868
290.129883	65.284592
327.121399	61.393677
358.17572	35.923965
452.222565	73.714928
455.190216	67.244156
470.200073	1070.033936
611.312988	802.090698
612.312988	27.832027
613.271973	5114.770508
613.329163	4707.905762
614.216553	26.546526
615.285522	1477.160522
615.307129	97.319962
616.316711	511.045746
617.2453	47.027882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212102
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methylbenzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Cl)c1C(=O)NCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C18H17ClN2O/c1-12-5-4-7-15(19)17(12)18(22)20-10-9-13-11-21-16-8-3-2-6-14(13)16/h2-8,11,21H,9-10H2,1H3,(H,20,22)
INCHIAUX=BMUKGMUVBJVTFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212102
SCANS=619
115.054222	2274.157227
116.060303	303.816742
117.056946	1284.55896
117.069862	14011.959961
117.078865	402.085449
118.065681	1237.433105
127.054031	5346.35791
128.048706	1127.400391
132.079865	1626.205811
132.086838	111.359039
143.07309	9909.712891
144.007477	80.154732
144.02623	306.907471
144.081253	563065.5
144.09549	25505.378906
144.278152	70.55233
144.428833	1297.769165
144.436157	1678.962524
144.552567	26.961441
144.573959	17.464195
144.627472	36.690536
144.671616	59.12719
144.716263	46.022034
144.741989	43.907837
144.772263	98.23185
144.781448	42.685028
144.865875	64.524788
144.899841	39.16024
144.91597	86.027542
144.935196	89.685028
144.988724	75.375565
145.025879	2857.780518
145.065414	990.930908
145.133484	37.176765
145.188049	13.812218
145.198639	46.988983
145.218323	17.298447
145.40387	20.464195
145.503311	18.950424
145.51329	45.033051
145.649231	55.546822
145.988068	37.696045
147.200348	20.342514
155.059174	773.204834
163.037109	323.258881
173.021027	17222.320312
173.0327	2106.403564
190.047668	696.231384
216.063583	3566.78833
216.08197	126.21582
288.098297	81.359039
301.068756	670.940247
304.096161	638.564087
316.094879	8928.857422
333.121033	10597.65625
333.14209	251.708206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212103
PEPMASS=409.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_Tryptamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NCCc1c[nH]c2ccccc12)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C25H23FN2O/c1-17(19-11-12-21(23(26)15-19)18-7-3-2-4-8-18)25(29)27-14-13-20-16-28-24-10-6-5-9-22(20)24/h2-12,15-17,28H,13-14H2,1H3,(H,27,29)
INCHIAUX=GXIZNBMHCQWRLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212103
SCANS=620
102.127037	96.0
105.069969	84.0
107.575249	13.0
113.059799	77.0
118.068954	108.0
118.514793	32.0
121.038078	123.0
123.238983	108.0
125.095833	110.0
128.107346	205.0
132.082031	155.0
133.060349	28.0
135.067978	149.0
135.934555	11.0
137.040283	4921.852539
137.976578	54.0
138.281158	11.0
144.081879	3327.5354
144.107269	14.0
147.044449	86.0
161.110794	447.0
162.531158	15.0
165.140518	118.0
172.597733	13.0
178.113144	130.0
180.780884	11.0
181.059738	111.0
183.774933	11.0
187.085602	81.0
188.057861	13.0
208.118256	97.0
215.201385	174.0
223.110962	87.0
235.206848	11.0
258.363373	11.0
261.797913	13.0
264.96875	11.0
265.122162	156.0
271.178833	505.0
271.189453	184.0
283.169556	58.0
286.211761	63.0
286.283508	97.0
290.722534	13.0
295.18219	128.0
297.139984	258.0
353.731689	13.0
361.169922	119.0
369.31311	132.0
379.141785	100.0
379.811829	13.0
394.783417	13.0
404.516602	11.0
408.198669	77.0
420.159149	128.0
423.258636	104.0
424.189728	73.0
424.25766	109.0
425.180145	143.0
425.22406	2319.690674
425.289246	941.832336
426.252777	123.0
426.385742	112.0
427.265076	100.0
427.85614	58.0
427.943848	15.0
428.054321	32.0
455.791626	12.0
457.281616	11.0
461.712158	13.0
467.012207	13.0
475.173065	13.0
511.616364	13.0
531.298218	11.0
656.239929	11.0
695.200806	11.0
699.298218	13.0
701.293213	13.0
803.187927	11.0
825.020142	13.0
856.073486	11.0
946.712463	13.0
947.427795	13.0
955.955261	13.0
976.341492	11.0
1081.333862	13.0
1146.664062	11.0
1179.529907	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212104
PEPMASS=316.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccc2ccccc2n1
INCHI=InChI=1S/C20H17N3O/c24-20(19-10-9-14-5-1-3-7-17(14)23-19)21-12-11-15-13-22-18-8-4-2-6-16(15)18/h1-10,13,22H,11-12H2,(H,21,24)
INCHIAUX=OMZZYQMNLIVJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212104
SCANS=621
144.08226	150.785522
543.282837	12663.289062
544.161621	29.340689
544.25177	87.486595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212105
PEPMASS=333.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N2O/c19-18(20,21)14-7-5-12(6-8-14)17(24)22-10-9-13-11-23-16-4-2-1-3-15(13)16/h1-8,11,23H,9-10H2,(H,22,24)
INCHIAUX=DLNMLPGZHDNQEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212105
SCANS=622
118.065605	110.707672
125.017273	501.950806
127.032906	89.804741
128.10611	345.551788
132.081161	175.226868
142.069839	95.309258
144.080841	21151.101562
144.091721	297.265259
153.010422	17875.384766
153.021759	253.040085
153.035843	95.601578
155.007446	2475.491455
161.10762	1856.176025
271.181244	4112.907227
298.119049	151.461639
313.109802	346.299103
384.159851	178.146729
424.168213	526.397278
426.171967	174.511292
441.193726	10618.383789
441.240082	194.276093
442.169067	124.980675
443.231812	1404.797607
445.443054	53.723476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212106
PEPMASS=323.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_Tryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccccc12)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C21H26N2O/c24-20(21-10-14-7-15(11-21)9-16(8-14)12-21)22-6-5-17-13-23-19-4-2-1-3-18(17)19/h1-4,13-16,23H,5-12H2,(H,22,24)
INCHIAUX=IDLAPUIGWUTOGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212106
SCANS=623
117.069313	94.0
119.08313	98.0
123.116966	127.0
127.053299	194.0
133.484619	11.0
135.115433	117.0
135.159256	11.0
144.080795	4027.477783
144.090302	109.0
161.106659	93.0
170.153107	11.0
198.146667	24.0
230.137619	131.0
238.960022	11.0
261.940247	11.0
264.038971	11.0
274.533295	11.0
296.192261	242.0
296.201355	195.0
297.166138	81.0
297.951813	44.0
313.215759	72.0
313.227997	111.0
313.233521	221.5
314.164337	80.0
334.964233	11.0
363.83429	11.0
382.989502	11.0
478.822784	11.0
646.427673	11.0
683.900513	11.0
833.867676	11.0
837.190857	11.0
886.50293	11.0
917.654053	11.0
1139.336548	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212107
PEPMASS=342.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCNC(=O)c1ccc(Cl)cn1
INCHI=InChI=1S/C16H28ClN5O/c17-14-5-6-15(22-13-14)16(23)21-12-4-11-20-9-2-1-8-19-10-3-7-18/h5-6,13,19-20H,1-4,7-12,18H2,(H,21,23)
INCHIAUX=SOVDGDFZNRWQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212107
SCANS=624
102.055634	136.88002
110.095963	96.70356
111.994926	77.073776
112.061966	15.354225
112.112427	6664.210449
112.125999	34.547585
112.873833	12.220751
126.09185	368.84726
129.138977	4252.383301
129.153305	68.148026
130.030212	20.772711
130.085144	110.786652
139.006149	136.931076
139.98967	1311.79834
142.004349	57.638916
151.005493	43.999657
158.000809	136.609055
169.016266	3029.286133
169.027863	81.747711
171.013153	184.480682
179.037521	94.397552
179.043579	43.045319
197.04808	3310.827148
197.061295	43.615967
197.165878	142.960602
198.042709	14.960887
199.044266	170.381989
201.162003	71.640137
268.121063	5005.749512
268.133423	72.020805
268.144928	34.737747
325.198792	35.341915
342.205627	4610.370117
342.220703	59.570038
342.242645	59.896965
343.20166	133.017044
343.269226	669.759644
344.202393	425.346161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212108
PEPMASS=365.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C21H40N4O/c22-5-3-8-23-6-1-2-7-24-9-4-10-25-20(26)21-14-17-11-18(15-21)13-19(12-17)16-21/h17-19,23-24H,1-16,22H2,(H,25,26)
INCHIAUX=QGYAOBOGCVYYJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212108
SCANS=625
102.055649	94.0
112.111885	4777.311035
113.091545	15.0
125.440384	58.0
129.068787	94.0
129.139145	4244.0
129.163376	133.0
129.642181	37.0
129.982178	65.0
135.117386	1156.901611
135.131882	135.0
140.106339	73.0
176.15242	85.0
177.143951	103.0
179.543396	126.0
194.086472	117.0
220.169235	2126.046387
220.181107	65.0
220.19043	35.0
221.203049	80.0
224.515991	112.0
287.523193	92.0
291.244171	1693.326782
293.282867	20.0
303.423157	93.0
365.03064	22.0
365.221252	161.412704
365.277588	250.741577
365.327118	12916.68457
365.343689	221.161697
365.347321	199.338303
365.359619	242.0
366.379211	29.0
366.908508	12.0
367.266602	66.0
367.300415	105.349205
367.40506	24.0
367.895935	15.0
368.417267	30.0
368.875641	22.0
374.179443	20.0
1104.19873	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212109
PEPMASS=414.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCNCCCCNCCCN)C1
INCHI=InChI=1S/C21H43N5O3/c1-21(2,3)29-20(28)26-16-6-9-18(17-26)19(27)25-15-8-14-24-12-5-4-11-23-13-7-10-22/h18,23-24H,4-17,22H2,1-3H3,(H,25,27)
INCHIAUX=OQVCTAGKYMWXQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212109
SCANS=626
112.11245	1783.405518
129.138336	1969.883667
140.105988	146.710648
169.13353	1026.360718
197.046936	76.982811
240.208145	337.938904
268.118164	64.092216
284.197418	186.338867
314.292572	749.112061
340.265839	110.103851
414.344086	5758.438965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212110
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212110
SCANS=627
102.215965	98.0
103.522179	1320.0
108.044701	15509.1875
108.053024	1429.255737
108.522156	108.0
109.039787	107.0
122.888794	110.0
125.080032	98.0
126.051704	1349.0
126.062096	40.0
126.092079	92.0
127.026756	231.0
128.025391	2182.0
128.943924	110.0
136.039078	40443.703125
136.047714	3742.621094
136.822281	304.0
137.11087	45.0
137.197311	11.0
137.246994	28.0
137.606018	23.0
137.712906	110.0
138.832077	11.0
139.747772	110.0
142.106308	90.0
144.949387	98.0
146.671402	98.0
154.006561	3983.596924
155.049149	2661.0
155.062225	560.0
158.480042	110.0
172.016144	35187.0
172.034851	108.0
172.051331	26.0
172.511047	37.0
172.915604	12.0
172.948639	12.0
173.012955	141.01886
173.099457	48.0
173.612289	42.0
174.011978	1786.0
174.565536	26.0
178.723587	26.0
214.266922	110.0
235.46701	110.0
258.747192	110.0
276.138641	110.0
301.020416	98.0
310.01355	121.0
313.463196	110.0
334.217285	98.0
353.471802	110.0
358.592712	98.0
370.86618	98.0
373.581177	110.0
388.158295	98.0
439.430542	110.0
470.051392	98.0
529.185913	110.0
547.155151	110.0
571.685913	108.0
603.10968	110.0
613.599854	110.0
679.389954	11.0
708.013977	110.0
769.14032	110.0
829.591858	98.0
854.640381	110.0
937.437622	110.0
949.536804	98.0
979.799561	110.0
1073.456787	98.0
1076.340454	98.0
1096.03064	154.0
1129.708618	126.0
1129.750854	63.0
1194.899048	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212111
PEPMASS=482.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_4-fluoro-2-methylbenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)NCCCNCCCCNCCCNC(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C27H36FN5O2/c1-20-18-22(28)10-11-23(20)26(34)31-16-6-14-29-12-4-5-13-30-15-7-17-32-27(35)25-19-21-8-2-3-9-24(21)33-25/h2-3,8-11,18-19,29-30,33H,4-7,12-17H2,1H3,(H,31,34)(H,32,35)
INCHIAUX=FHNGLOYKUTUWKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212111
SCANS=628
102.055504	861.0
104.695221	17.0
130.087143	458.0
130.561203	21.0
135.043976	512.0
135.051559	240.0
136.038818	469.0
136.95459	53.0
139.443436	17.0
155.124817	95.0
168.308121	17.0
191.124298	104.0
192.101151	505.0
197.045807	348.051422
201.162506	112.0
205.809036	17.0
234.114517	112.0
256.166656	104.0
330.240997	96.0
341.991486	17.0
345.684296	17.0
348.261688	80.0
384.897583	17.0
387.453125	17.0
431.629669	17.0
436.301819	145.0
479.303986	330.0
479.334015	222.0
479.358978	85.0
481.303711	1261.950439
481.32431	53.520832
482.249878	759.731079
482.297394	2142.053711
482.3349	78.0
483.224945	46.0
483.262939	66.0
483.328522	11.0
483.580627	31.0
484.143768	40.0
484.233612	182.0
485.008087	11.0
485.025391	54.0
591.1203	17.0
617.090698	49.0
620.669678	11.0
670.576233	17.0
1124.172607	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212112
PEPMASS=473.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_glucuronic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCNCCCCNCCCNC(=O)c1ccco1
INCHI=InChI=1S/C21H36N4O8/c26-14-15(27)17(28)18(29)19(30)21(32)25-12-5-10-23-8-2-1-7-22-9-4-11-24-20(31)16-6-3-13-33-16/h3,6,13-15,17-19,22-23,27-30H,1-2,4-5,7-12H2,(H,24,31)(H,25,32)/t15-,17+,18-,19-/m0/s1
INCHIAUX=LDYBSZQDMNZYDY-NQYYFHDYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212112
SCANS=629
112.111984	105.39901
113.071175	1881.734497
113.079071	21.839102
113.082794	29.113285
117.045792	592.859802
135.046021	26.226007
135.056244	79.399071
145.03981	13286.257812
145.055969	274.986816
145.065002	33.510303
146.318573	11.327895
153.101685	51.846413
153.106812	39.729038
155.118027	3698.013184
155.129623	105.285828
155.135544	12.858252
156.102997	50.212505
172.14505	51.785618
174.063858	75.520683
198.123871	301.290344
202.097626	1982.661621
253.165375	66.219238
255.18103	758.434204
255.187881	91.155991
256.163666	191.693588
256.168823	48.455643
284.196259	103.716576
299.151306	50.315899
355.221039	84.582176
356.208466	55.48819
382.187744	23.129204
383.192841	11.564728
399.213776	6576.148438
399.244049	56.886715
427.220398	113.046272
429.223663	55.74284
429.235199	111.199387
445.256409	3593.124756
473.261536	3242.658447
475.234619	54.794624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212113
PEPMASS=419.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_2-methyl-3-furoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C
INCHI=InChI=1S/C22H34N4O4/c1-17-19(7-15-29-17)21(27)25-13-5-11-23-9-3-4-10-24-12-6-14-26-22(28)20-8-16-30-18(20)2/h7-8,15-16,23-24H,3-6,9-14H2,1-2H3,(H,25,27)(H,26,28)
INCHIAUX=MISMIFRIUPCLSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212113
SCANS=630
102.056267	59.960915
109.066032	43.746548
113.070389	285.510345
116.07148	30.799662
116.080551	15.678484
119.040939	16.393425
119.04921	6149.870117
119.057274	232.373077
119.061363	10.359632
126.091652	21.684998
130.085098	94.738396
130.089157	47.426659
142.085938	72.702339
144.101913	69.214798
153.102249	49.236176
154.086288	71.15712
155.117676	633.823425
176.107498	810.332336
198.124512	40.425701
210.122787	10.579846
224.101349	62.64333
225.120285	13.582067
227.139038	31.316853
242.114777	12.285533
256.165619	38.324867
256.169159	36.317696
270.145508	688.792908
270.168488	16.960573
284.19751	35.505787
285.177551	13.682252
316.187653	497.006683
316.19516	21.016272
362.227783	96.930702
362.237335	54.329792
372.214417	48.292999
373.222931	2085.972168
373.238892	71.7071
419.264923	3514.195801
419.284302	20.614536
419.334015	10.791986
420.25827	105.755005
421.256958	17.023661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212114
PEPMASS=489.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_2-fluoro-6-methoxybenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C(O)c1ccccc1
INCHI=InChI=1S/C26H37FN4O4/c1-35-22-13-7-12-21(27)23(22)25(33)30-18-8-16-28-14-5-6-15-29-17-9-19-31-26(34)24(32)20-10-3-2-4-11-20/h2-4,7,10-13,24,28-29,32H,5-6,8-9,14-19H2,1H3,(H,30,33)(H,31,34)
INCHIAUX=CUEWAANOMMLZAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212114
SCANS=631
102.056046	373.0
106.61956	12.0
112.113251	91.0
113.07103	135.0
113.078186	120.0
116.070549	100.0
126.11853	116.0
130.095016	62.0
144.175156	12.0
155.118195	955.137573
155.124237	189.862427
156.102478	29.0
173.089127	96.0
173.73027	12.0
174.43483	12.0
185.093048	93.0
202.15947	124.0
217.618073	12.0
227.136948	301.0
227.141922	152.0
228.268646	49.0
238.154617	58.0
238.183701	91.0
255.179703	96.0
281.161865	86.0
298.453552	12.0
327.204803	548.0
327.213989	83.0
336.103516	12.0
356.478271	12.0
373.24646	467.533051
386.158875	131.0
397.207214	267.0
399.211456	190.0
399.225006	651.0
405.019043	35.0
431.564423	12.0
443.248627	2052.168457
443.277802	91.0
445.655212	17.0
488.129547	128.0
489.291748	2256.345703
491.240112	63.0
492.598663	14.0
513.977783	12.0
518.974854	12.0
567.775879	12.0
580.976318	12.0
756.577881	12.0
769.192566	12.0
787.208557	12.0
838.372864	12.0
880.639282	12.0
937.812805	12.0
1039.358032	12.0
1077.891968	100.0
1115.563477	12.0
1130.891479	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212115
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212115
SCANS=632
105.032967	88.0
105.071602	236.0
107.048126	118.0
107.085472	497.0
107.092003	86.0
107.646957	47.0
109.102119	137.0
113.061485	126.0
113.99527	585.0
114.640099	13.0
115.05584	77.0
119.084854	124.0
119.788597	644.0
120.953438	170.0
122.74955	585.0
131.813217	644.0
132.058563	99.0
133.100342	506.0
133.107468	83.0
135.117203	2351.0
135.124573	77.0
135.130051	23.0
135.374802	36.0
135.993164	30.0
136.244202	39.0
139.963226	151.0
140.957199	76.0
143.184906	644.0
143.666428	708.0
148.962799	585.0
149.308044	644.0
150.955322	103.0
151.588928	644.0
152.6427	585.0
161.098663	207.0
164.354294	644.0
168.887283	585.0
174.733658	585.0
178.280838	644.0
179.389801	585.0
180.145782	123.0
181.12381	22635.314453
181.224579	30.0
181.287994	670.0
182.001358	3991.0
182.071289	13.0
185.696106	585.0
186.986755	644.0
188.903046	644.0
198.555832	644.0
199.133865	97.0
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222.173508	585.0
224.238388	585.0
230.996109	585.0
231.923218	585.0
252.50972	585.0
268.17923	644.0
268.63208	644.0
271.005554	644.0
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282.596344	644.0
287.47525	644.0
294.095734	644.0
303.182465	585.0
313.730225	585.0
324.684692	585.0
345.754364	585.0
364.050079	585.0
372.586151	585.0
382.645386	585.0
422.580353	13.0
449.562866	644.0
481.28656	585.0
496.496521	644.0
498.317993	585.0
504.564148	644.0
522.587646	585.0
528.795837	585.0
562.306519	585.0
594.66925	13.0
598.305603	585.0
660.414734	585.0
690.421997	644.0
702.608215	585.0
717.422913	644.0
824.677368	585.0
869.192505	585.0
914.193787	585.0
924.384399	644.0
936.072449	585.0
944.91571	13.0
957.782104	585.0
972.654663	644.0
1010.736816	13.0
1037.758545	644.0
1077.907471	585.0
1087.395508	585.0
1087.462769	585.0
1092.373047	585.0
1130.321045	585.0
1151.754395	644.0
1171.345337	644.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212116
PEPMASS=217.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212116
SCANS=633
105.034576	76.0
117.543922	128.0
122.714745	128.0
124.376663	141.0
127.051865	98.0
127.056435	166.0
127.068108	232.0
127.78373	141.0
133.01326	98.0
136.389069	141.0
137.145813	128.0
145.066635	1395.0
149.037567	87.0
151.05249	271.0
151.061478	95.0
152.061935	1381.503052
152.076614	142.0
153.068909	6052.526855
153.556061	77.0
170.052628	2289.0
170.794922	141.0
173.076874	259.0
179.057587	76.0
199.057434	358.838654
217.064682	104.0
220.127502	141.0
234.398163	141.0
269.095642	141.0
294.106506	141.0
301.064026	128.0
314.520752	11.0
318.892212	128.0
320.431	141.0
324.899811	141.0
332.416565	141.0
334.171356	141.0
343.224091	128.0
356.632477	141.0
362.206451	141.0
391.557098	141.0
413.575806	128.0
437.28653	128.0
441.725006	141.0
455.174835	141.0
499.075592	128.0
519.447205	141.0
519.705017	141.0
538.198608	141.0
549.450012	141.0
554.734558	128.0
559.093323	11.0
599.258728	141.0
600.782227	141.0
622.533569	128.0
625.358276	141.0
643.316589	141.0
682.439087	141.0
722.952759	141.0
751.40271	141.0
778.419922	141.0
780.945984	141.0
801.924316	141.0
823.270752	128.0
871.676147	141.0
878.515259	141.0
899.418823	128.0
905.458008	141.0
909.432251	141.0
912.162415	141.0
927.672607	128.0
928.074463	141.0
944.76123	141.0
960.681213	141.0
970.070068	141.0
976.420166	141.0
989.9729	141.0
1005.570435	141.0
1012.275269	141.0
1036.099731	141.0
1050.506958	141.0
1061.551758	141.0
1069.118164	141.0
1087.188354	141.0
1090.110962	128.0
1097.424561	128.0
1134.697388	141.0
1158.180786	128.0
1183.438599	141.0
1194.073975	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212117
PEPMASS=581.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_flurbiprofen_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C33H42F2N4O3/c1-24(26-15-16-27(29(35)23-26)25-11-4-3-5-12-25)32(40)38-21-9-19-36-17-6-7-18-37-20-10-22-39-33(41)31-28(34)13-8-14-30(31)42-2/h3-5,8,11-16,23-24,36-37H,6-7,9-10,17-22H2,1-2H3,(H,38,40)(H,39,41)
INCHIAUX=RFJFXDPVFMWLQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212117
SCANS=634
123.023819	125.219406
130.087158	147.572006
138.090851	230.395126
152.106491	44.110348
153.033478	63.266266
155.118057	160.789383
180.081909	83.440567
423.241272	51.210903
523.312134	130.214859
523.319702	54.621738
533.274597	35.966785
535.289551	56.714996
535.297852	76.770744
536.261536	62.348785
563.32373	291.889221
564.314697	58.336357
580.255676	125.683029
580.300354	36.497906
581.3349	664.547607
582.256531	26.020351
582.329834	891.01416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212118
PEPMASS=325.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCNCCCCNCCCN)nn1C
INCHI=InChI=1S/C16H32N6O/c1-14-13-15(21-22(14)2)16(23)20-12-6-11-19-9-4-3-8-18-10-5-7-17/h13,18-19H,3-12,17H2,1-2H3,(H,20,23)
INCHIAUX=BOBZVEYQRQQHTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212118
SCANS=635
112.11187	4800.544434
112.126816	17.366598
113.060379	40.43084
122.0242	59.575348
122.072556	219.574097
122.087463	45.383251
123.023003	617.477661
123.055435	3888.208496
124.018379	61.828011
129.138611	3483.723145
131.493423	25.659021
141.067032	101.727661
152.082886	648.71759
179.082809	54.102959
180.081345	372.026062
180.088058	23.604044
180.113449	2818.385742
180.125168	45.390217
180.132248	64.588684
251.149719	129.4319
251.156403	345.469208
251.187561	3152.901611
251.204163	95.674774
307.260986	290.606049
308.256622	115.708977
325.238037	146.438843
325.271332	3319.55835
326.289429	60.044624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212119
PEPMASS=321.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCNCCCCNCCCN)cc1
INCHI=InChI=1S/C18H32N4O/c1-16-6-8-17(9-7-16)18(23)22-15-5-14-21-12-3-2-11-20-13-4-10-19/h6-9,20-21H,2-5,10-15,19H2,1H3,(H,22,23)
INCHIAUX=FRKCKSWAVOQAFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212119
SCANS=636
112.112289	6687.372559
112.1213	99.890465
119.04908	6336.916992
119.06591	82.119125
129.105499	65.776955
129.138641	5000.876465
148.072952	94.155319
149.043854	60.080627
176.106979	5062.683105
176.121353	82.836617
206.096466	76.891968
247.180222	5568.67334
248.179489	254.822296
321.264252	4969.355469
321.282959	159.43956
322.210297	43.582638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212120
PEPMASS=379.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCNCCCCNCCCN)ccc1O
INCHI=InChI=1S/C20H34N4O3/c1-27-19-16-17(6-8-18(19)25)7-9-20(26)24-15-5-14-23-12-3-2-11-22-13-4-10-21/h6-9,16,22-23,25H,2-5,10-15,21H2,1H3,(H,24,26)
INCHIAUX=RQSZHVYPMIBPIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212120
SCANS=637
112.112526	2844.872314
112.12072	73.482803
117.031662	93.754845
129.138855	2630.808838
129.146317	55.804916
129.152542	75.557968
145.028137	623.629944
177.054932	2310.07251
177.064316	30.724846
177.070923	106.711998
233.125473	47.118324
234.105179	29.356112
234.112228	1008.674561
234.120819	107.780067
305.185181	2378.771484
305.19696	80.287315
361.260895	68.632294
379.269989	5057.438477
379.293121	78.37928
380.310944	50.90419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212121
PEPMASS=367.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCNCCCCNCCCN)c1
INCHI=InChI=1S/C19H34N4O3/c1-25-16-7-8-18(26-2)17(15-16)19(24)23-14-6-13-22-11-4-3-10-21-12-5-9-20/h7-8,15,21-22H,3-6,9-14,20H2,1-2H3,(H,23,24)
INCHIAUX=WFBGZDKQIMGEOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212121
SCANS=638
112.112839	340.0
112.128212	12.0
129.138382	88.0
135.98584	13.0
165.055725	212.0
222.110306	73.0
293.186035	97.0
296.351746	13.0
308.698639	13.0
366.337128	135.0
367.269592	53.0
367.281647	123.0
368.510742	15.0
371.435028	15.0
431.942963	13.0
481.1763	13.0
492.654419	13.0
509.019104	13.0
525.348694	13.0
574.709106	13.0
586.683838	13.0
591.441101	13.0
649.129761	11.0
827.277283	13.0
921.616821	13.0
950.350037	11.0
1024.90686	13.0
1072.386719	13.0
1130.384399	13.0
1143.263062	13.0
1163.360596	13.0
1165.011108	13.0
1185.211426	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212122
PEPMASS=335.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCNCCCCNCCCN)cc1
INCHI=InChI=1S/C19H34N4O/c1-2-17-7-9-18(10-8-17)19(24)23-16-6-15-22-13-4-3-12-21-14-5-11-20/h7-10,21-22H,2-6,11-16,20H2,1H3,(H,23,24)
INCHIAUX=DMXWBYXIMQZXOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212122
SCANS=639
105.070061	481.688141
107.085197	46.52943
110.096748	39.819263
112.059433	14.868972
112.073715	20.881178
112.083572	30.031542
112.100357	11.417403
112.112152	14749.866211
112.123619	294.400269
112.131554	56.059414
113.071205	13.222357
113.109818	28.414999
113.129692	19.815243
113.527893	10.892417
119.085236	75.224342
123.055992	22.189657
123.080208	33.667892
127.123131	48.7803
129.102692	15.000565
129.106125	26.090094
129.120255	22.021797
129.12767	18.962923
129.138809	10748.795898
129.148163	75.893448
129.153214	39.746681
130.121613	16.919064
130.136185	34.48428
133.040161	23.007786
133.06488	13364.898438
133.076996	233.040024
133.082733	27.25906
133.091278	18.500553
133.384537	10.938573
134.075439	38.962982
146.09584	24.977934
146.16478	53.788864
155.117722	30.319794
161.062149	37.912598
162.0914	68.148499
174.127075	15.637844
180.112061	33.603302
189.138657	114.362907
190.122696	9044.290039
190.137848	47.291122
190.145004	29.456915
191.120148	59.210228
191.146011	16.464327
192.104034	13.1328
207.14975	47.043587
261.179138	28.985279
261.196198	10819.080078
261.208252	160.486801
261.215088	53.282341
261.220398	60.754181
262.213318	42.592793
262.218414	13.32151
262.727905	18.30195
263.03775	11.342592
263.17572	12.890065
317.269012	206.591827
318.252075	26.941975
318.255859	17.976368
335.207001	11.54361
335.216187	28.748112
335.224274	22.240875
335.231323	24.153391
335.250336	25.892017
335.260315	31.920214
335.280579	13032.927734
335.297241	102.066666
335.301147	49.823284
335.309113	33.345604
335.317139	19.716944
335.329102	20.104889
335.57312	16.73584
336.165283	13.123134
336.27298	82.69754
336.307129	42.2122
337.245636	10.738437
337.784271	11.251862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212123
PEPMASS=343.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_formic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCNCCCCNCCCNC=O
INCHI=InChI=1S/C17H34N4O3/c1-16(23)7-4-8-17(24)21-14-6-12-19-10-3-2-9-18-11-5-13-20-15-22/h15,18-19H,2-14H2,1H3,(H,20,22)(H,21,24)
INCHIAUX=BTVYOPIBRNDTIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212123
SCANS=640
101.070557	264.885101
102.055183	1471.576416
110.097908	325.260498
112.11264	8717.268555
112.125191	99.904449
113.070908	2514.028809
114.056099	162.661453
116.070549	246.618408
126.091812	6252.396973
126.110977	119.77636
129.139374	2579.147217
130.087128	1455.520874
144.103531	213.925034
155.11763	4021.110107
156.103241	459.579865
159.113373	372.417206
172.14386	96.943161
173.128296	462.243622
181.095428	89.075577
184.143707	270.830109
197.167587	160.073868
201.161011	623.952881
213.17984	79.641472
223.142563	253.030762
229.206406	107.113052
240.167038	88.432869
269.186523	1092.300415
269.197479	179.357285
280.202484	419.816406
286.212921	311.136108
297.226562	377.01535
298.210907	81.472198
325.260986	93.170509
326.243652	2158.490723
342.257874	182.945023
343.270416	41708.511719
343.807587	10.547158
345.249329	78.056221
345.564575	31.434103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212124
PEPMASS=383.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_4-acetyl-butyric-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)C1CC1
INCHI=InChI=1S/C20H38N4O3/c1-17(25)7-4-8-19(26)23-15-5-13-21-11-2-3-12-22-14-6-16-24-20(27)18-9-10-18/h18,21-22H,2-16H2,1H3,(H,23,26)(H,24,27)
INCHIAUX=XNKFOIXDKKHPBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212124
SCANS=641
100.077477	93.09626
100.111839	35.691505
102.054955	6461.59082
102.064148	177.468552
102.07196	39.393299
110.097221	52.90229
112.112549	447.023895
113.070923	1650.745972
129.138443	134.917389
130.086731	3086.728516
140.108963	135.898773
155.117767	2116.058105
155.127991	92.107765
156.101303	115.809708
156.141235	151.978622
159.111389	131.031815
183.112198	239.886444
198.125839	48.089424
199.144943	62.160114
201.160019	1156.815186
229.154953	502.339111
238.153564	147.083237
255.182617	374.556458
283.17688	219.464264
301.225555	187.205109
329.217194	1240.294922
347.262207	277.230988
356.255249	88.503098
358.252808	107.96447
374.289673	17.12347
374.320465	299.620422
375.259918	18235.289062
376.090973	37.755173
376.172058	13.696332
376.757141	15.499249
377.450623	19.743294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212125
PEPMASS=375.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C18H30N8O/c19-8-4-11-20-9-1-2-10-21-12-5-13-22-18(27)16-6-3-7-17(14-16)26-15-23-24-25-26/h3,6-7,14-15,20-21H,1-2,4-5,8-13,19H2,(H,22,27)
INCHIAUX=FROKAJPZGMMDIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212125
SCANS=642
112.076668	130.0
112.111847	2469.874268
112.129875	82.0
129.139191	993.624817
186.090103	90.0
199.048004	239.585876
199.057678	550.414124
252.479767	11.0
256.114258	486.793671
256.123901	104.0
327.186859	1106.879028
328.209106	90.0
328.556335	11.0
400.272827	88.0
400.851196	60.0
401.27182	3817.327881
403.301361	50.0
404.769348	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212126
PEPMASS=407.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_3(p-tolyl)propionic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)CO)cc1
INCHI=InChI=1S/C22H38N4O3/c1-19-6-8-20(9-7-19)10-11-21(28)25-16-4-14-23-12-2-3-13-24-15-5-17-26-22(29)18-27/h6-9,23-24,27H,2-5,10-18H2,1H3,(H,25,28)(H,26,29)
INCHIAUX=PKYLQOIJTUKQLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212126
SCANS=643
144.1035	106.0
164.082581	81.0
165.053711	139.0
197.047165	98.0
202.096939	98.0
235.156219	111.0
263.1745	95.0
314.225586	104.0
321.117371	71.0
449.27652	48.0
449.552887	52.0
451.970398	11.0
491.35849	71.0
492.258301	161.0
492.323303	79.0
493.311859	918.725098
494.32547	299.403564
903.35614	57.0
971.890686	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212127
PEPMASS=493.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)c2cccc(-n3cnnn3)c2)cc1
INCHI=InChI=1S/C26H36N8O2/c1-21-9-11-22(12-10-21)25(35)29-17-5-15-27-13-2-3-14-28-16-6-18-30-26(36)23-7-4-8-24(19-23)34-20-31-32-33-34/h4,7-12,19-20,27-28H,2-3,5-6,13-18H2,1H3,(H,29,35)(H,30,36)
INCHIAUX=HNRYWWUEALNALN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212127
SCANS=644
102.05545	620.79303
112.111984	451.507996
113.070946	1440.308472
113.083244	33.399746
114.054085	203.850449
129.139252	73.60025
130.087708	812.096497
130.094147	192.719894
155.118378	1780.095703
156.102478	431.307129
157.134399	351.459564
185.09201	82.971359
199.110672	238.150818
201.158112	199.835724
238.153748	150.937653
255.180161	247.166794
256.167816	300.113312
329.21698	669.375
358.2341	1341.936157
375.220367	133.433456
375.259979	10106.104492
376.757141	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212128
PEPMASS=391.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCNCCCN)cc1
INCHI=InChI=1S/C23H42N4O/c1-19(2)18-21-8-10-22(11-9-21)20(3)23(28)27-17-7-16-26-14-5-4-13-25-15-6-12-24/h8-11,19-20,25-26H,4-7,12-18,24H2,1-3H3,(H,27,28)
INCHIAUX=SMTMMDKGYFFBEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212128
SCANS=645
102.05587	2072.097656
122.024208	921.996765
130.086899	1697.171631
151.049118	375.835297
151.056274	85.677406
155.117554	421.935547
170.11615	183.982285
179.024612	29.310911
179.081482	3784.927002
183.160721	62.345959
199.106003	186.035049
201.15976	990.154724
250.157501	74.662895
255.178543	149.055969
468.281616	11691.731445
468.325195	166.559036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212129
PEPMASS=429.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_spermine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)NCCCNCCCCNCCCN)cc1
INCHI=InChI=1S/C23H42N4O/c1-19(2)18-21-8-10-22(11-9-21)20(3)23(28)27-17-7-16-26-14-5-4-13-25-15-6-12-24/h8-11,19-20,25-26H,4-7,12-18,24H2,1-3H3,(H,27,28)
INCHIAUX=SMTMMDKGYFFBEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212129
SCANS=646
102.056297	269.0
102.603775	25.0
112.632698	28.0
129.138382	20.0
130.087555	747.0
136.048111	41.0
136.053619	107.0
148.978134	86.0
155.116989	105.0
161.00499	86.0
164.079254	110.0
164.083832	206.0
173.132523	99.0
175.144958	114.0
201.160095	473.953003
212.999756	73.0
213.011215	75.0
235.156219	131.0
270.057495	228.0
278.157166	103.0
281.678253	30.0
297.726837	11.0
315.192413	59.0
341.132294	77.0
341.155487	24.0
348.809998	41.0
485.236389	59.0
485.430145	51.0
486.240204	118.0
487.137604	41.0
487.172272	79.0
487.235443	1852.989746
487.274536	227.0
487.296783	236.479431
487.329529	187.0
488.216278	65.0
488.372467	96.0
488.51825	26.0
488.684875	36.0
489.323944	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212130
PEPMASS=469.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dimethyl-benzoic-acid_mandelic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)NCCCNCCCCNCCCNC(=O)C(O)c2ccccc2)c1
INCHI=InChI=1S/C27H40N4O3/c1-21-18-22(2)20-24(19-21)26(33)30-16-8-14-28-12-6-7-13-29-15-9-17-31-27(34)25(32)23-10-4-3-5-11-23/h3-5,10-11,18-20,25,28-29,32H,6-9,12-17H2,1-2H3,(H,30,33)(H,31,34)
INCHIAUX=PPYQSIRJIZBOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212130
SCANS=647
102.055153	4971.793945
102.064758	102.797478
102.915833	10.366589
112.112991	198.50705
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114.055252	70.43364
120.044861	39.921452
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130.086472	4886.976562
137.107193	61.622704
144.100388	98.906136
145.040024	6707.898926
145.051361	92.464134
145.056122	46.355392
155.118484	2294.580322
155.185471	26.981371
156.100876	157.236618
173.071823	87.315887
174.065933	133.617981
198.124054	75.770714
201.159958	2080.079346
201.169189	46.188931
202.097	2706.384277
202.114044	35.673122
202.125977	23.840652
202.157471	87.328651
202.184036	16.4816
210.12384	70.659714
238.156052	254.860703
255.182205	139.603851
284.199768	109.86692
290.205902	64.439987
345.192993	232.482391
356.215363	74.160118
399.214905	666.879456
400.197418	35.649387
445.256592	871.466064
474.272583	68.861214
491.090454	26.197399
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491.320557	177.508621
491.32901	164.778824
491.343384	43.051464
491.375885	30.310194
491.955902	11.683055
492.262024	33.801426
492.396515	12.020471
492.572205	25.474573
492.903412	34.442394
493.046387	23.088455
494.386932	22.544416
517.289978	95.050163
518.280945	35.191826
519.2146	30.24122
519.270508	54.331818
519.304016	10562.918945
519.342407	59.302711
520.247803	90.18586
520.340881	47.855499
521.274841	85.566719
521.333984	82.249878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212131
PEPMASS=511.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_glucuronic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C25H42N4O7/c1-2-18-7-9-19(10-8-18)24(35)28-15-5-13-26-11-3-4-12-27-14-6-16-29-25(36)23(34)22(33)21(32)20(31)17-30/h7-10,17,20-23,26-27,31-34H,2-6,11-16H2,1H3,(H,28,35)(H,29,36)/t20-,21+,22-,23-/m0/s1
INCHIAUX=MZWQOBUYDSBFHY-BJESRGMDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212131
SCANS=648
102.055061	373.359955
112.113243	297.638702
117.030991	108.348045
129.138412	293.13678
130.086334	470.0401
140.108093	120.418007
145.02916	907.671204
155.11795	293.719055
165.05603	223.868912
177.054947	8611.418945
177.063049	113.421921
177.071579	173.367966
199.107285	75.246002
201.162933	45.975956
234.111984	5075.35498
234.126328	182.775253
255.18335	180.616913
273.178284	97.234207
305.187836	212.695587
347.266144	398.900452
478.270477	69.630234
521.33313	335.845398
522.337402	409.681152
523.266052	45.913895
523.312866	28958.505859
523.363098	39.704605
523.377686	60.184952
525.291565	141.124985
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525.420715	72.742805
526.014893	45.835953
526.595032	16.455587
526.905029	33.692051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212132
PEPMASS=499.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-benzoic-acid_O-acetyl-mandelic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)NCCCNCCCCNCCCNC(=O)c1cccc(O)c1)c1ccccc1
INCHI=InChI=1S/C27H38N4O5/c1-21(32)36-25(22-10-3-2-4-11-22)27(35)31-19-9-17-29-15-6-5-14-28-16-8-18-30-26(34)23-12-7-13-24(33)20-23/h2-4,7,10-13,20,25,28-29,33H,5-6,8-9,14-19H2,1H3,(H,30,34)(H,31,35)
INCHIAUX=JSKCBWKUWKYMBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212132
SCANS=649
102.055649	509.885162
129.034897	11.957087
130.087341	571.425964
130.093658	40.571507
133.065109	51.733524
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140.10704	40.025208
144.1008	21.558054
156.136688	20.760057
164.070526	29.060392
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165.054932	1620.292114
165.063416	120.833092
190.122025	65.430771
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207.088562	34.52504
222.111969	2321.467285
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235.1577	22.723957
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236.128967	121.511765
382.231232	56.094032
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509.283051	24.489645
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510.304565	19.658176
511.236176	30.446264
511.24884	24.40873
511.279785	85.822235
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511.33548	54.086014
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512.319458	314.88916
512.350647	35.451344
512.359924	34.997208
512.374451	21.271957
513.309143	56.922443
513.356567	32.062046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212133
PEPMASS=391.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_2-methyl-3-furoic-acid_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)NCCCNCCCCNCCCNC(=O)CO
INCHI=InChI=1S/C18H32N4O4/c1-15-16(6-13-26-15)18(25)22-12-5-10-20-8-3-2-7-19-9-4-11-21-17(24)14-23/h6,13,19-20,23H,2-5,7-12,14H2,1H3,(H,21,24)(H,22,25)
INCHIAUX=YWIAWUWBQFIBEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212133
SCANS=650
102.055374	694.518127
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113.071068	228.694534
114.053474	148.114395
130.086456	1799.190796
141.102448	355.004303
155.11821	281.155609
156.1035	960.562622
158.117279	976.142944
158.12381	52.865662
183.148956	928.471375
210.122833	83.871323
227.135803	45.155922
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238.153503	506.990417
256.166656	80.756279
355.241241	71.763031
446.22052	94.646713
446.253204	202.443649
447.317963	10075.197266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212134
PEPMASS=381.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_p-hydroxy-benzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)NCCCNCCCCNCCCNC(=O)c1ccc(O)cc1
INCHI=InChI=1S/C19H32N4O4/c24-15-18(26)22-13-3-11-20-9-1-2-10-21-12-4-14-23-19(27)16-5-7-17(25)8-6-16/h5-8,20-21,24-25H,1-4,9-15H2,(H,22,26)(H,23,27)
INCHIAUX=KDEFEHSURVNDLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212134
SCANS=651
101.069565	53.879902
102.055168	2675.446045
110.096565	80.505402
112.112221	2072.156494
112.12159	106.457771
113.071121	747.340271
116.070892	603.004089
121.028557	11279.47168
121.036568	63.825203
121.040611	190.21936
128.071899	162.249908
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130.086227	3766.358398
130.095932	26.4466
130.134674	30.986431
138.090988	78.215103
144.098816	48.718742
144.104156	67.220543
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470.027344	19.040245
470.093689	20.792973
470.216797	20.120068
470.430084	17.182413
470.915955	27.281593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212135
PEPMASS=447.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCNCCCCNCCCNC(=O)c2cc(C)n(C)n2)nn1C
INCHI=InChI=1S/C22H38N8O2/c1-17-15-19(27-29(17)3)21(31)25-13-7-11-23-9-5-6-10-24-12-8-14-26-22(32)20-16-18(2)30(4)28-20/h15-16,23-24H,5-14H2,1-4H3,(H,25,31)(H,26,32)
INCHIAUX=PVOARSXUOPRORU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212135
SCANS=652
102.055305	6250.707031
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479.77005	44.539524
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481.591919	27.056398
481.674652	36.582592
481.751862	26.813055
482.12558	36.273975
482.166962	73.248215
482.30838	11.0
482.447083	35.473804
482.551941	31.152306
482.595428	13.021758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212136
PEPMASS=423.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_2-fluoro-6-methoxybenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)C1CC1
INCHI=InChI=1S/C22H35FN4O3/c1-30-19-8-4-7-18(23)20(19)22(29)27-16-6-14-25-12-3-2-11-24-13-5-15-26-21(28)17-9-10-17/h4,7-8,17,24-25H,2-3,5-6,9-16H2,1H3,(H,26,28)(H,27,29)
INCHIAUX=NCCORNBTNSQRNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212136
SCANS=653
102.055527	3036.648193
105.069817	2383.001953
105.080605	68.865845
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155.117569	1143.258301
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201.159744	286.325348
204.138031	692.356018
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255.181198	272.797363
261.19577	838.581909
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343.24939	58.888062
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479.32251	52066.445312
480.352051	214.194168
480.47934	28.075203
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481.305542	87.66925
481.380219	70.921967
481.74942	12.411188
481.877991	63.619221
482.046936	11.31492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212137
PEPMASS=475.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_3,5-difluorobenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCNCCCCNCCCNC(=O)c2cc(F)cc(F)c2)cc1
INCHI=InChI=1S/C26H36F2N4O2/c1-20-6-8-21(9-7-20)16-25(33)31-14-4-12-29-10-2-3-11-30-13-5-15-32-26(34)22-17-23(27)19-24(28)18-22/h6-9,17-19,29-30H,2-5,10-16H2,1H3,(H,31,33)(H,32,34)
INCHIAUX=MMFKYYONCQARBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212137
SCANS=654
125.394653	13.0
155.113083	107.0
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481.128082	57.0
514.989502	13.0
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588.52655	13.0
625.766785	13.0
712.43396	13.0
756.975342	13.0
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877.528625	13.0
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990.289185	13.0
1046.763794	13.0
1089.322998	13.0
1136.984131	13.0
1184.043823	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212138
PEPMASS=457.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_3,5-difluorobenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)NCCCNCCCCNCCCNC(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C23H38F2N4O3/c24-20-16-19(17-21(25)18-20)23(32)29-14-7-12-27-10-4-3-9-26-11-6-13-28-22(31)8-2-1-5-15-30/h16-18,26-27,30H,1-15H2,(H,28,31)(H,29,32)
INCHIAUX=YRKYBNMLQCSELE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212138
SCANS=655
113.059814	100.0
152.107605	123.0
155.116989	86.0
165.079956	11.0
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213.004349	150.0
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367.230499	91.0
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526.313904	70.0
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553.358032	242.0
555.589417	57.0
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570.301086	72.0
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571.389282	85.0
572.33197	45.0
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573.328125	107.0
575.579224	31.0
875.203857	11.0
1072.160522	11.0
1173.518066	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212139
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212139
SCANS=656
101.070587	44.564308
102.055565	619.590881
113.070671	664.354004
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120.043137	28.823792
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539.218445	39.670555
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542.259888	76.520607
542.275818	266.03421
542.303223	280.744537
542.356628	50.568085
542.687134	23.900383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212140
PEPMASS=186.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212140
SCANS=657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212141
PEPMASS=501.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_4-acetylbutyric-acid_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCNCCCCNCCCNC(=O)CCCC(C)=O)c1
INCHI=InChI=1S/C25H42N4O5/c1-20(30)9-6-10-24(31)28-17-7-15-26-13-4-5-14-27-16-8-18-29-25(32)22-19-21(33-2)11-12-23(22)34-3/h11-12,19,26-27H,4-10,13-18H2,1-3H3,(H,28,31)(H,29,32)
INCHIAUX=YBYVORLIAULYFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212141
SCANS=658
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113.071503	39.316811
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470.276093	97.832359
471.318268	2424.417725
472.312897	164.291748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212142
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_4-acetylbutyric-acid_spermine [M+H]+
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016212142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212142
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212143
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorobenzoic-acid_abscisic-acid_spermine [M+Na]+
PI=Pieter Dorrestein
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INCHIAUX=AGTPCLPKJJMNGV-XGNXLGPASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212143
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462.348877	50.251221
462.578583	21.743498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212144
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_2-fluoro-6-methoxybenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCNCCCCNCCCNC(=O)c1cc(C)n(C)n1
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INCHIAUX=VZWZSTOCSUBULV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212144
SCANS=661
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212145
PEPMASS=447.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-fluoro-2-methylbenzoic-acid_2-methyl-3-furoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)ccc1C(=O)NCCCNCCCCNCCCNC(=O)c1ccoc1C
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INCHIAUX=ULCRJONKJZVGJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212145
SCANS=662
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212146
PEPMASS=471.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_fluorobenzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)c2ccccc2F)cc1
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INCHIAUX=GFCASDSTDIFNCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212146
SCANS=663
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212147
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_glucuronic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KBYMNHFNNDBDPP-KZGOVAAASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016212147
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542.300354	118.314575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212148
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_flurbiprofen_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
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INCHIAUX=QMHJFMXRZGICRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212148
SCANS=665
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1038.953003	13.0
1039.580811	12.0
1044.97583	12.0
1059.23999	13.0
1107.274902	13.0
1121.341309	13.0
1145.515869	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212149
PEPMASS=577.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=O-acetyl-mandelic-acid_glucuronic-acid_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)c1ccccc1
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INCHIAUX=XRJCMBCALYRIDZ-SVYOJDDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212149
SCANS=666
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128.075058	29.124273
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153.1026	710.476807
155.118317	8837.943359
155.133331	177.535507
156.101852	311.903961
173.093262	109.425888
178.086533	8595.436523
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198.123917	38.173027
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201.159668	402.688721
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227.139099	421.811981
237.170807	539.151978
238.151794	284.844269
244.167358	43.109692
255.183105	392.125122
256.167175	158.521362
273.176636	63.674751
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328.181274	124.814713
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356.219269	260.372742
373.151917	25.420959
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402.258179	349.395264
403.230255	81.627953
419.285339	2215.363037
420.29837	47.063175
447.223053	1157.822266
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450.259735	52.765045
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492.247162	241.260361
493.265228	22425.748047
493.326599	43.772686
493.647125	22.418419
494.10321	22.731127
494.301117	89.24881
494.685394	13.697139
494.836945	23.192404
494.941925	10.429238
494.961395	14.06835
495.293915	70.094124
495.32135	63.378738
535.184326	11.576639
537.267944	285.823456
537.309937	56.531166
538.283813	248.658646
539.307068	31723.755859
539.33075	649.812805
539.369446	43.576694
540.34259	59.83498
540.516968	17.234484
540.839844	35.653427
540.919434	28.738346
541.274597	21.793472
541.334961	149.380524
541.352783	28.562384
542.731506	16.308638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212150
PEPMASS=513.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_1H-indole-2-carboxylic-acid_spermine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCNCCCCNCCCNC(=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C31H42N6O2/c38-30(15-7-11-25-23-36-28-14-4-2-12-26(25)28)34-20-8-18-32-16-5-6-17-33-19-9-21-35-31(39)29-22-24-10-1-3-13-27(24)37-29/h1-4,10,12-14,22-23,32-33,36-37H,5-9,11,15-21H2,(H,34,38)(H,35,39)
INCHIAUX=SXZDATCJGOTFIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212150
SCANS=667
112.075302	77.772278
124.04081	72.407936
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140.107086	921.525208
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284.197296	211.744415
349.186249	509.131622
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433.223755	143.962173
433.283966	64.072563
477.270874	1224.031982
479.258911	546.398315
479.329529	61.502911
521.295044	774.596619
522.325928	95.813835
523.312866	5669.271973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212151
PEPMASS=564.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_mandelic-acid_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(CC(=O)NCCCNCCCCNCCCNC(=O)C(O)c2ccccc2)cc1[N+](=O)[O-]
INCHI=InChI=1S/C28H39N5O6/c1-21(34)24-12-11-22(19-25(24)33(38)39)20-26(35)31-17-7-15-29-13-5-6-14-30-16-8-18-32-28(37)27(36)23-9-3-2-4-10-23/h2-4,9-12,19,27,29-30,36H,5-8,13-18,20H2,1H3,(H,31,35)(H,32,37)
INCHIAUX=XMTUQWAHOZDMTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212151
SCANS=668
102.055183	1678.079468
102.070656	99.710915
113.069969	237.80423
130.086578	3878.473633
130.102997	118.655792
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155.118317	2210.701416
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373.245575	2991.493164
409.244781	3342.031006
419.285645	9905.110352
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420.326569	64.455566
455.28656	10818.40332
455.330566	70.644737
455.429535	72.287971
499.390778	105.287971
501.32785	15160.328125
503.357727	64.692688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212152
PEPMASS=519.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_flurbiprofen_spermine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NCCCNCCCCNCCCNC(=O)C1CC1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C29H41FN4O2/c1-22(25-13-14-26(27(30)21-25)23-9-3-2-4-10-23)28(35)33-19-7-17-31-15-5-6-16-32-18-8-20-34-29(36)24-11-12-24/h2-4,9-10,13-14,21-22,24,31-32H,5-8,11-12,15-20H2,1H3,(H,33,35)(H,34,36)
INCHIAUX=LPWXFYAORWQVNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212152
SCANS=669
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356.221344	103.481094
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360.182922	298.911194
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407.216095	60.310638
430.208588	8909.319336
431.241455	59.566273
431.313202	25.68446
449.25058	184.651733
450.214447	5268.470215
452.237579	28.168987
452.261078	169.095901
476.250031	4544.322754
477.280853	34.152161
495.291779	1224.693115
495.309723	185.245697
496.222076	63.743862
496.256134	31140.941406
496.332062	28.382288
497.758789	13.708458
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498.69455	18.216333
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542.298218	15899.279297
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544.361755	45.565086
544.434082	19.788206
544.932739	23.94166
545.237732	31.974495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212154
PEPMASS=509.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_4-pentynoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCCNCCCCNCCCNC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C30H41FN4O2/c1-3-4-14-29(36)34-21-10-19-32-17-8-9-18-33-20-11-22-35-30(37)24(2)26-15-16-27(28(31)23-26)25-12-6-5-7-13-25/h1,5-7,12-13,15-16,23-24,32-33H,4,8-11,14,17-22H2,2H3,(H,34,36)(H,35,37)
INCHIAUX=RZYDHBUFYWUKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212154
SCANS=671
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596.307068	496.417358
596.788269	13.703951
597.301697	124.461739
597.306946	85.490952
597.552856	19.998224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212155
PEPMASS=415.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-pyrazinecarboxylic-acid_2-pyrazinecarboxylic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCNCCCCNCCCNC(=O)c1cnccn1)c1cnccn1
INCHI=InChI=1S/C20H30N8O2/c29-19(17-15-23-11-13-25-17)27-9-3-7-21-5-1-2-6-22-8-4-10-28-20(30)18-16-24-12-14-26-18/h11-16,21-22H,1-10H2,(H,27,29)(H,28,30)
INCHIAUX=YWITYPHEFPTTHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212155
SCANS=672
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256.165558	122.440025
263.148865	189.006393
270.146057	75.105904
273.180786	2047.571411
274.19339	77.576889
281.159851	812.195557
281.172699	76.604568
283.211334	91.370163
309.192261	7916.866211
309.204681	207.158173
309.210175	68.590149
310.206818	76.703262
327.201935	1480.42627
328.192078	117.713615
353.17926	188.818207
353.18219	753.023743
353.194885	81.936493
354.180847	57.346401
355.234344	2077.976074
356.218475	622.934448
356.235107	58.152332
373.249207	56.430992
399.13028	52.017902
399.193207	121.323341
399.223907	89908.132812
399.247253	779.816711
401.276245	488.09848
402.260193	444.850494
402.269196	96.43428
403.265869	87.210747
419.28302	71.755989
445.210449	78.539307
445.233246	63.898426
445.242371	107.772499
445.2659	68094.992188
445.284332	273.125732
445.291229	374.782898
446.291992	171.137451
447.071381	50.285084
447.320404	170.605911
491.209351	71.804352
491.307495	20364.998047
491.333435	118.702827
491.342773	66.318459
491.359467	50.700825
492.346588	85.960876
493.309418	410.108765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212156
PEPMASS=487.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_4-ethyl-benzoic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1
INCHI=InChI=1S/C27H42N4O2S/c1-2-22-10-12-24(13-11-22)26(32)30-19-6-17-28-15-3-4-16-29-18-7-20-31-27(33)34-21-14-23-8-5-9-25(23)34/h10-14,21,28-29,34H,2-9,15-20H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=RQLNYQHKMRJZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212156
SCANS=673
441.266113	155.045197
467.247223	114.567345
512.879578	14.048269
512.897644	25.022644
512.927917	23.540625
513.077576	54.086731
513.092712	24.017555
513.107971	28.694262
513.182556	112.897194
513.208984	51.140152
513.223206	75.269096
513.235535	52.813847
513.268005	309.635254
513.290405	104249.828125
513.317261	1755.103638
513.385437	36.256443
513.491394	33.441315
513.57196	19.10305
513.632446	30.341869
513.820923	66.039032
513.949585	33.998837
513.963318	71.719681
514.562622	23.427507
514.578003	15.298959
514.658081	20.532494
514.743103	45.437946
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515.11438	31.798676
515.176453	28.751696
515.215698	66.801414
515.231506	39.301983
515.769592	47.617985
515.786804	28.474733
515.920227	50.205479
516.173523	19.709625
516.34967	43.242947
516.63562	22.07756
517.067444	19.38195
518.159363	14.76931
519.381348	21.915085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212157
PEPMASS=525.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_3-(1H-tetrazol-1-yl)benzoic-acid_spermine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCNCCCCNCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C24H38N8O3/c1-20(33)8-4-11-23(34)27-16-6-14-25-12-2-3-13-26-15-7-17-28-24(35)21-9-5-10-22(18-21)32-19-29-30-31-32/h5,9-10,18-19,25-26H,2-4,6-8,11-17H2,1H3,(H,27,34)(H,28,35)
INCHIAUX=VSNZFSCBZJZXBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212157
SCANS=674
130.087357	93.448875
227.136444	259.862213
399.222412	236.490753
445.268158	505.057037
491.310059	723.806946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212158
PEPMASS=513.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisic-acid_glucuronic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C24H40N4O8/c1-36-18-8-6-17(7-9-18)23(34)27-14-4-12-25-10-2-3-11-26-13-5-15-28-24(35)22(33)21(32)20(31)19(30)16-29/h6-9,16,19-22,25-26,30-33H,2-5,10-15H2,1H3,(H,27,34)(H,28,35)/t19-,20+,21-,22-/m0/s1
INCHIAUX=JBAIWNFPOMDIMC-LRSLUSHPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212158
SCANS=675
102.055359	479.5047
112.112938	94.985138
113.071411	645.306824
130.086777	1440.922485
130.094604	69.699638
144.101608	50.907387
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153.102509	507.206848
155.11824	7474.65625
155.128006	42.39278
155.135681	64.995491
155.593597	10.725787
156.101028	351.933197
156.117096	193.382599
156.138336	8802.947266
156.152466	111.988182
156.312958	19.345661
157.291977	13.41436
174.077271	33.837288
181.095474	96.496796
185.091736	39.312954
199.106781	91.612976
201.160797	53.655071
227.139465	420.481354
227.16066	31.20911
237.159485	33.837666
237.171295	453.904694
237.183609	56.381474
238.153122	96.518013
239.163956	44.748699
253.162735	55.593361
255.178177	374.985382
256.167145	179.342117
273.181152	294.693024
281.161407	596.896179
283.210754	85.743248
284.195282	235.659134
299.231934	98.0961
327.202911	6216.854492
327.22821	38.188213
327.234467	73.809204
328.184174	48.169468
328.193909	74.30706
356.218323	347.418182
373.245056	7256.141602
373.271271	37.954929
374.222687	16.803345
374.250031	182.286148
381.285675	201.026382
402.259888	378.466034
419.285461	275.95575
425.278809	242.232651
426.264069	64.015305
428.314331	73.013771
471.317932	15114.099609
471.34491	130.798096
471.368805	27.298407
471.998901	10.480297
473.001465	15.313437
473.242249	11.44748
473.318329	138.32283
473.956604	34.508713
517.13562	24.241856
517.221741	46.876369
517.359436	21542.986328
517.381592	287.491577
517.411072	37.125259
517.714722	13.607978
518.799561	29.982466
519.344238	30.775274
519.397095	10.76746
519.445557	26.644344
519.530884	13.747975
519.697815	12.342662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212159
PEPMASS=181.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(cc1)c2ccccc2
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212159
SCANS=676
102.055847	423.566132
105.070999	238.0
112.111588	99.0
119.726723	12.0
130.087402	238.0
133.016876	112.0
133.024124	38.0
133.064804	16962.824219
133.077042	272.037048
133.081879	202.0
133.227081	44.0
133.815094	34.0
133.88414	48.0
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134.278778	23.0
134.58107	23.0
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150.824142	12.0
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185.093048	94.0
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555.222961	32.0
555.482056	28.0
556.859924	58.0
574.82959	12.0
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681.881226	12.0
729.691345	12.0
760.505493	12.0
853.13501	12.0
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889.648193	13.0
915.295837	13.0
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1025.771973	13.0
1026.37561	12.0
1086.960449	12.0
1137.450195	13.0
1151.413208	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212160
PEPMASS=582.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid_flurbiprofen_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c(Cl)n1
INCHI=InChI=1S/C32H41ClFN5O2/c1-23-12-14-28(30(33)39-23)32(41)38-21-9-19-36-17-7-6-16-35-18-8-20-37-31(40)24(2)26-13-15-27(29(34)22-26)25-10-4-3-5-11-25/h3-5,10-15,22,24,35-36H,6-9,16-21H2,1-2H3,(H,37,40)(H,38,41)
INCHIAUX=SZLIJDVRRCHPBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212160
SCANS=677
140.108444	359.018005
165.054932	8076.530273
165.066116	318.449219
201.160278	97.510735
222.112366	831.278503
284.196747	588.55603
412.276886	68.196388
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594.752563	11.149135
595.270325	98.503326
595.317749	500.647888
595.467468	19.436277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212161
PEPMASS=542.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_anisic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCNCCCCNCCCNC(=O)Cc2ccc(C(C)=O)c([N+](=O)[O-])c2)cc1
INCHI=InChI=1S/C28H39N5O6/c1-21(34)25-12-7-22(19-26(25)33(37)38)20-27(35)31-17-5-15-29-13-3-4-14-30-16-6-18-32-28(36)23-8-10-24(39-2)11-9-23/h7-12,19,29-30H,3-6,13-18,20H2,1-2H3,(H,31,35)(H,32,36)
INCHIAUX=WZIGPIXOBMHEIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212161
SCANS=678
102.055649	327.0
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881.75824	99.0
959.21167	61.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212162
PEPMASS=568.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_flurbiprofen_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NCCCNCCCCNCCCNC(=O)c1ccc(Cl)cn1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C31H39ClFN5O2/c1-23(25-11-13-27(28(33)21-25)24-9-3-2-4-10-24)30(39)36-19-7-17-34-15-5-6-16-35-18-8-20-37-31(40)29-14-12-26(32)22-38-29/h2-4,9-14,21-23,34-35H,5-8,15-20H2,1H3,(H,36,39)(H,37,40)
INCHIAUX=NRLLOIUOXLDYOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212162
SCANS=679
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675.329895	96.09626
675.350952	365.779755
675.432922	7365.920898
675.470825	63.179214
675.488159	47.209988
676.505371	40.181965
677.299683	47.154205
677.351135	21.328409
677.387268	636.599915
677.41864	127.496468
677.453857	97.339966
677.608215	17.889957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212163
PEPMASS=539.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_3(p-tolyl)propionic-acid_spermine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1
INCHI=InChI=1S/C28H44N4O2S/c1-23-9-11-24(12-10-23)13-14-27(33)31-20-5-18-29-16-2-3-17-30-19-6-21-32-28(34)35-22-15-25-7-4-8-26(25)35/h9-12,15,22,29-30,35H,2-8,13-14,16-21H2,1H3,(H,31,33)(H,32,34)
INCHIAUX=BEQUZKYYDGKHSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212163
SCANS=680
113.096558	110.0
116.217812	107.0
119.088287	85.0
179.979294	97.0
250.169174	66.0
300.355896	11.0
341.596588	11.0
351.325439	86.0
379.316162	110.0
414.197205	190.0
415.244781	75.0
415.279358	110.521278
415.302124	1804.386597
415.322449	174.0
416.263153	84.0
416.404175	13.0
418.03064	24.0
432.478455	11.0
467.368591	75.0
480.294769	11.0
682.849487	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212164
PEPMASS=501.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,-5H,-6H-cyclopenta[B]thiophene-s-carboxylic-acid_3(p-tolyl)propionic-acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCNCCCCNCCCNC(=O)[SH]2C=CC3=C2CCC3)cc1
INCHI=InChI=1S/C28H44N4O2S/c1-23-9-11-24(12-10-23)13-14-27(33)31-20-5-18-29-16-2-3-17-30-19-6-21-32-28(34)35-22-15-25-7-4-8-26(25)35/h9-12,15,22,29-30,35H,2-8,13-14,16-21H2,1H3,(H,31,33)(H,32,34)
INCHIAUX=BEQUZKYYDGKHSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212164
SCANS=681
142.059174	250.351334
155.067368	41.46846
418.307251	56.158829
419.248566	82.485458
419.277039	12755.59082
419.306976	194.434189
420.580994	25.010704
421.259888	61.027195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212165
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212165
SCANS=682
108.044312	8407.182617
108.217529	16.130695
110.060577	689.399719
111.995216	45.630238
126.010704	78.741814
126.055466	3595.499512
127.019623	48.931801
128.025787	1443.122559
136.039078	23463.478516
136.052078	667.939026
154.005127	717.96698
154.012222	49.825859
154.050644	1017.2052
171.963943	16.528234
172.01619	29945.488281
172.030945	129.177109
172.03772	202.891693
172.077438	276.79425
173.026154	24.76623
253.195877	54.811367
433.615936	12.711338
983.125183	33.405197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212166
PEPMASS=191.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cccc(c1)n2cnnn2
INCHI=InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,(H,13,14)
INCHIAUX=UNTMKIYQHROFCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212166
SCANS=683
103.016235	71.916512
117.04438	9623.411133
119.060539	40396.996094
121.028542	9697.375
133.491913	123.717957
145.050095	1986.563721
148.03772	18576.748047
191.055023	13186.210938
499.384491	113.370773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212167
PEPMASS=518.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_1-adamantanecarboxylic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C30H35N3O5/c34-26(24-10-8-23(9-11-24)22-5-2-1-3-6-22)32-25(27(35)36)7-4-12-31-29(38)33-28(37)30-16-19-13-20(17-30)15-21(14-19)18-30/h1-3,5-6,8-11,19-21,25H,4,7,12-18H2,(H,32,34)(H,35,36)(H2,31,33,37,38)/t19?,20?,21?,25-,30?/m0/s1
INCHIAUX=SOAZJOLAAILGJL-GQEVMLRWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212167
SCANS=684
130.095032	122.0
159.077789	127.0
186.091461	199.0
228.131073	102.0
259.76886	12.0
274.408386	11.0
286.90033	11.0
326.152313	148.0
343.176819	159.0
350.095306	187.0
442.940674	12.0
478.705963	21.0
484.223328	114.0
501.246399	67.0
501.292114	69.0
504.006958	34.0
518.270264	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212168
PEPMASS=426.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-dihydroxybenzoic-acid_6-hydroxy-hexanoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)O
INCHI=InChI=1S/C19H27N3O8/c23-8-3-1-2-6-16(26)22-19(30)20-7-4-5-15(18(28)29)21-17(27)12-9-13(24)11-14(25)10-12/h9-11,15,23-25H,1-8H2,(H,21,27)(H,28,29)(H2,20,22,26,30)/t15-/m0/s1
INCHIAUX=JCBYUIFQUFBYBN-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212168
SCANS=685
114.055908	244.066101
115.084702	68.894447
207.101532	620.060669
335.125244	54.798698
407.146301	68.693314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212169
PEPMASS=504.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_4-phenylbenzoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NC(=O)NCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)c(C)c1
INCHI=InChI=1S/C28H29N3O6/c1-18-17-22(37-2)14-15-23(18)26(33)31-28(36)29-16-6-9-24(27(34)35)30-25(32)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-15,17,24H,6,9,16H2,1-2H3,(H,30,32)(H,34,35)(H2,29,31,33,36)/t24-/m0/s1
INCHIAUX=UPMLGYRPMXBOAG-DEOSSOPVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212169
SCANS=686
109.078453	327.56308
125.034744	4773.245117
153.065994	983.016235
197.055283	1450.098999
425.18399	275.047516
469.171509	508.566742
469.191406	87.901276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212170
PEPMASS=565.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_1H-indole-2-carboxylic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)NC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O
INCHI=InChI=1S/C30H36N4O7/c1-18(11-12-30(41)19(2)15-21(35)17-29(30,3)4)14-25(36)34-28(40)31-13-7-10-23(27(38)39)33-26(37)24-16-20-8-5-6-9-22(20)32-24/h5-6,8-9,11-12,14-16,23,32,41H,7,10,13,17H2,1-4H3,(H,33,37)(H,38,39)(H2,31,34,36,40)/b12-11?,18-14-/t23-,30?/m0/s1
INCHIAUX=FZYHEGPNDSQZDA-OJTPGPLESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212170
SCANS=687
107.04882	541.346497
139.087601	95.631615
185.09227	127.29287
457.078827	275.618896
475.086578	140.667252
522.255005	724.656738
549.233276	355.953674
565.262085	2440.876221
567.262024	190.918137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212171
PEPMASS=191.961
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dichloroisonicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1cc(Cl)nc(Cl)c1
INCHI=InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-5(8)9-4/h1-2H,(H,10,11)
INCHIAUX=SQSYNRCXIZHKAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212171
SCANS=688
100.998512	128.731949
109.980415	1392.954102
109.988411	37.730732
111.994629	1563.737061
112.007812	20.91461
118.00161	110.155937
127.989349	8272.685547
145.959763	61.639496
146.000397	39.342873
148.975266	32.024658
155.985092	4108.481934
160.813797	238.773834
163.966492	51.433727
173.994125	7333.59082
191.961349	12296.657227
191.977402	36.843842
192.971054	73.481071
193.758774	10.740055
534.343384	88.612411
647.08252	225.055389
1199.02771	106.491562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212172
PEPMASS=456.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_4-methoxy-2-methylbenzoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NC(=O)NCCC[C@H](NC(=O)c2ccc(OC)cc2C)C(=O)O)cc1
INCHI=InChI=1S/C24H29N3O6/c1-4-16-7-9-17(10-8-16)21(28)27-24(32)25-13-5-6-20(23(30)31)26-22(29)19-12-11-18(33-3)14-15(19)2/h7-12,14,20H,4-6,13H2,1-3H3,(H,26,29)(H,30,31)(H2,25,27,28,32)/t20-/m0/s1
INCHIAUX=LUNUUNAYPIQWNL-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212172
SCANS=689
102.127068	23.111065
110.09671	188.423889
111.080215	549.720459
113.071228	2147.703369
114.055923	629.166626
115.08696	1027.152344
116.070923	240.995316
128.106125	179.773315
133.093933	43.92662
135.045074	43.846657
152.984207	57.490772
153.034943	15929.503906
153.046783	117.592896
153.05101	151.376099
153.84317	11.013412
154.644012	13.536959
154.887711	22.697329
158.093506	40.977654
159.077164	3336.942383
159.095749	42.357895
163.051086	53.219265
170.059692	42.103477
171.0457	104.378914
176.096344	63.794659
176.10437	167.421661
225.165085	46.7351
241.156433	281.346741
243.170151	71.460487
255.132263	25.061951
269.149323	6786.401367
269.158997	129.203629
269.167572	96.805183
270.098785	40.943874
280.131958	103.754021
281.093903	391.801086
286.176147	563.896118
395.198547	316.199951
413.20816	1046.471802
421.177948	814.453369
422.212463	46.012482
438.206665	131.476013
439.159058	231.627762
439.187073	5667.979004
441.206421	78.374664
455.195496	61.321442
456.213074	1677.53833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212173
PEPMASS=486.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-hydroxy-hexanoic-acid_2-bromophenylacetic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)Cc1ccccc1Br)C(=O)O
INCHI=InChI=1S/C20H28BrN3O6/c21-15-8-4-3-7-14(15)13-18(27)23-16(19(28)29)9-6-11-22-20(30)24-17(26)10-2-1-5-12-25/h3-4,7-8,16,25H,1-2,5-6,9-13H2,(H,23,27)(H,28,29)(H2,22,24,26,30)/t16-/m0/s1
INCHIAUX=UOONJVHBXDRZNO-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212173
SCANS=690
104.309891	13.0
108.58107	13.0
111.840691	93.0
113.071266	1586.0
113.078194	123.0
114.056557	428.0
114.068405	232.0
114.090881	396.0
114.603119	24.0
115.027214	114.0
115.074753	600.0
115.087708	940.0
115.749413	49.0
116.69239	59.0
118.068985	13.0
124.530861	13.0
130.096832	134.0
136.235062	13.0
136.976669	14.0
140.072891	139.0
159.076004	2485.433838
159.095612	88.0
159.139191	58.0
161.869125	30.0
168.962891	163.0
189.750259	13.0
201.978699	13.0
205.054977	102.0
211.138062	132.0
217.078613	90.0
229.266388	15.0
254.150009	209.0
254.986542	36.0
255.133698	5351.658691
256.130096	232.353928
256.174194	72.0
261.696259	14.0
269.023499	115.0
269.03894	99.0
272.157074	286.069366
273.144714	570.0
274.119659	102.0
283.484131	13.0
296.057098	85.0
304.924225	13.0
306.008484	114.0
312.041077	97.0
314.119781	62.0
320.520966	13.0
320.85849	13.0
388.997375	92.0
410.973663	11.0
423.087891	107.0
425.083069	117.0
425.102509	31.0
426.114594	196.0
435.07251	94.0
438.482941	13.0
444.237366	13.0
445.112518	282.0
445.721619	14.0
449.153442	174.0
451.084106	159.0
452.104065	79.0
453.083344	514.0
469.097412	1542.057739
470.109375	71.0
470.129822	107.0
471.095001	1156.801758
471.116486	270.073029
473.117706	106.0
482.172577	107.0
486.124084	729.150696
488.11911	268.0
492.274597	90.0
501.562897	13.0
508.105377	67.0
568.520874	13.0
569.659851	13.0
588.816162	13.0
675.024719	13.0
730.115479	13.0
805.361267	13.0
821.865051	13.0
871.824219	13.0
1136.559692	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212174
PEPMASS=433.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid_6-hydroxy-hexanoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCO)NC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O
INCHI=InChI=1S/C21H28N4O6/c26-12-5-1-2-10-18(27)25-21(31)22-11-6-9-16(20(29)30)24-19(28)17-13-14-7-3-4-8-15(14)23-17/h3-4,7-8,13,16,23,26H,1-2,5-6,9-12H2,(H,24,28)(H,29,30)(H2,22,25,27,31)/t16-/m0/s1
INCHIAUX=TYGULWCSCWAHMX-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212174
SCANS=691
113.071091	170.885956
159.075806	282.59436
167.074951	68.355827
184.077423	97.115662
186.090149	1317.341675
212.070328	1017.600098
214.122818	166.840683
230.082443	395.988159
258.112488	4067.570557
415.194855	145.736557
416.184418	1034.492065
433.205994	124.249008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212175
PEPMASS=498.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glucuronic-acid_3(p-tolyl)propionic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NC(=O)NCCC[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)C(=O)O)cc1
INCHI=InChI=1S/C22H31N3O10/c1-12-4-6-13(7-5-12)8-9-16(28)25-22(35)23-10-2-3-14(21(33)34)24-20(32)19(31)18(30)17(29)15(27)11-26/h4-7,11,14-15,17-19,27,29-31H,2-3,8-10H2,1H3,(H,24,32)(H,33,34)(H2,23,25,28,35)/t14-,15-,17+,18-,19-/m0/s1
INCHIAUX=YBCMSVLKPFTMJH-AEIBSFOJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212175
SCANS=692
107.049454	2549.281494
107.058662	45.487583
113.071053	3293.626953
113.085533	31.792669
114.055214	1260.990356
114.065979	27.797194
115.087303	665.993042
115.092186	39.031487
116.071213	150.859406
124.111633	13.956118
135.041016	34.326046
135.080673	457.899933
135.085297	46.842022
139.044998	24.523907
139.050446	649.026184
141.065414	319.1492
142.05098	70.695786
151.039474	923.119934
151.070541	29.807621
153.05162	13.813138
157.062805	78.532272
159.077164	700.632324
159.085022	30.626287
161.095688	220.858658
165.054352	93.33004
168.102402	323.634644
176.103165	105.970482
177.055496	28.416327
179.033325	93.907639
179.07045	480.526123
181.085144	23.504663
184.071503	69.019394
185.055878	47.202538
189.129852	46.688297
193.086853	44.105064
197.044754	950.330688
197.055222	38.427071
202.08252	1271.255249
202.089859	69.564484
203.066238	244.413071
203.078369	41.141914
207.066803	164.145004
211.104141	33.817543
213.121735	69.135643
215.053711	53.522606
225.075623	1880.389526
229.116608	40.923538
237.073563	32.691986
255.131912	66.32296
257.11203	2030.734985
257.117188	118.560791
258.111633	118.09481
275.125031	162.568192
279.122589	1556.456177
280.13501	29.421999
292.151001	168.838837
297.131592	142.849609
297.13443	449.202148
297.140839	41.929527
340.140045	120.442741
341.135742	31.92622
361.177155	32.912354
389.168396	87.132141
392.03653	28.854727
392.170715	2026.233154
406.200958	44.629005
409.19577	70.842819
435.168854	70.955833
435.176971	287.985901
437.19339	331.494293
454.227142	27.943729
455.202667	818.405029
456.220978	28.657282
463.170837	139.532578
463.191559	25.804667
464.178711	14.053359
480.168396	20.990187
480.204285	92.276459
481.182068	2632.840088
482.180847	256.121582
497.245819	47.176708
498.207794	5875.824707
498.236725	116.823151
499.218414	477.225677
500.208618	52.640003
500.223663	12.235563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212176
PEPMASS=585.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(-c3ccccc3)c(F)c2)C(=O)O)C1
INCHI=InChI=1S/C30H37FN4O7/c1-30(2,3)42-29(41)35-16-8-11-21(18-35)26(37)33-24(27(38)39)12-7-15-32-28(40)34-25(36)20-13-14-22(23(31)17-20)19-9-5-4-6-10-19/h4-6,9-10,13-14,17,21,24H,7-8,11-12,15-16,18H2,1-3H3,(H,33,37)(H,38,39)(H2,32,34,36,40)/t21?,24-/m0/s1
INCHIAUX=RSCXGWSWFOJDGN-FHZUCYEKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212176
SCANS=693
113.071541	49.591225
139.087357	71.359604
199.089981	201.934875
326.148041	72.007973
542.273804	224.564758
568.255737	581.508606
568.276917	68.802933
585.283447	1478.737305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212177
PEPMASS=534.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_2-iodo-5-methoxybenzoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NC(=O)NCCC[C@H](NC(=O)C(C)C(C)C)C(=O)O)c1
INCHI=InChI=1S/C20H28IN3O6/c1-11(2)12(3)17(25)23-16(19(27)28)6-5-9-22-20(29)24-18(26)14-10-13(30-4)7-8-15(14)21/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,23,25)(H,27,28)(H2,22,24,26,29)/t12?,16-/m0/s1
INCHIAUX=LRERUFOMOWNMIK-INSVYWFGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212177
SCANS=694
110.09594	38.827023
111.080521	220.08165
113.071564	1331.346558
113.07811	158.312775
114.05481	263.002136
115.086136	636.665588
159.076614	1843.762939
159.087936	95.360252
230.930023	2599.003174
241.155502	240.392258
269.149902	1736.794312
358.027985	146.967972
472.076324	20.316664
491.105743	303.725708
499.06958	288.849762
517.083862	3606.395264
517.10791	100.328964
517.125366	201.738129
534.107605	834.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212178
PEPMASS=510.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_6-heptynoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O
INCHI=InChI=1S/C28H32FN3O5/c1-3-4-5-9-14-25(33)32-28(37)30-17-10-13-24(27(35)36)31-26(34)19(2)21-15-16-22(23(29)18-21)20-11-7-6-8-12-20/h1,6-8,11-12,15-16,18-19,24H,4-5,9-10,13-14,17H2,2H3,(H,31,34)(H,35,36)(H2,30,32,33,37)/t19?,24-/m0/s1
INCHIAUX=BYFFQMIMCSRVQW-WIIYFNMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212178
SCANS=695
102.12851	77.681549
107.049576	34.836407
107.08667	76.064674
110.097046	124.850189
111.080498	30.383469
113.071648	714.060974
114.055138	153.412628
115.087318	387.865051
128.107529	146.634216
135.04451	992.749451
135.055222	35.218182
135.079803	70.795883
136.043503	17.204348
142.085587	79.802414
158.091766	28.039982
159.076172	881.76239
163.07608	181.803879
176.102905	109.124237
179.032837	60.948128
186.078461	33.241932
207.065308	6683.622559
207.079559	71.5896
207.089935	43.088242
207.10054	46.517761
208.143005	11.727488
208.208908	16.661057
225.157684	32.962296
229.141815	41.947224
241.155182	116.741783
269.148743	1107.432861
269.157623	47.616623
279.008118	43.688179
286.1745	116.091583
286.18631	44.221851
288.297363	15.139873
302.137878	18.043665
334.167267	77.540588
375.209137	56.582207
391.072418	64.624535
417.050842	88.373199
419.046967	47.296646
447.21405	146.838638
449.21698	29.927523
449.228424	328.907959
463.060211	76.565552
464.093048	11.004856
465.049133	37.355598
465.086792	44.587051
467.239868	439.124756
475.207916	706.977539
491.088867	100.730507
492.223389	36.599739
492.23526	149.83551
492.246002	44.234638
493.074371	55.431896
493.09726	30.741962
493.185883	32.540462
493.217224	4333.87793
494.246368	48.378712
510.244659	3026.368652
511.094208	45.105312
511.237	27.927837
511.256104	102.825829
511.26355	25.846857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212179
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212179
SCANS=696
103.055351	31.031904
105.070671	1455.916016
107.08461	4019.220215
107.086578	1750.13916
107.09803	93.568085
111.042946	51.889305
117.069511	53.82803
119.085373	46.0853
120.953598	135.00119
122.949432	45.843594
131.08577	16.259317
133.101486	1912.676025
135.11705	7931.335449
135.130234	56.782467
138.963882	118.184547
139.078445	49.353378
140.960098	39.195499
145.099731	33.48386
151.110535	1326.43396
151.114349	48.608517
156.974747	50.967232
161.0961	352.236633
179.105423	290.935486
181.122437	29071.845703
181.138824	169.522476
459.15094	82.528534
490.189514	84.616409
629.938232	84.449173
719.965881	92.363617
994.348206	24.923195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212180
PEPMASS=536.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid_6-hydroxy-hexanoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)CC(C)(C)C1(O)C=C/C(C)=C\C(=O)NC(=O)NCCC[C@H](NC(=O)CCCCCO)C(=O)O
INCHI=InChI=1S/C27H41N3O8/c1-18(11-12-27(38)19(2)16-20(32)17-26(27,3)4)15-23(34)30-25(37)28-13-8-9-21(24(35)36)29-22(33)10-6-5-7-14-31/h11-12,15-16,21,31,38H,5-10,13-14,17H2,1-4H3,(H,29,33)(H,35,36)(H2,28,30,34,37)/b12-11?,18-15-/t21-,27?/m0/s1
INCHIAUX=VIPJJIXGBSMTKE-QPLBNARBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212180
SCANS=697
105.070168	538.655518
105.080742	27.105106
109.06488	36.825619
113.071075	1469.633789
113.079018	32.618271
114.05529	271.930786
114.091171	345.6138
115.07563	2048.357178
115.086952	646.01239
116.070663	16.514465
132.101059	33.839508
133.097183	67.600853
141.064529	23.768024
158.091797	42.439491
159.076767	2146.662354
159.085114	68.555061
160.0728	22.835337
176.101639	151.223846
209.129211	38.881569
210.147629	17.870163
211.143906	96.587891
212.128464	27.376715
227.141235	85.30246
228.123825	36.482464
229.157593	31.57217
237.124741	29.31237
254.149567	32.956261
255.1259	29.15181
255.133942	1681.752563
255.149414	17.522532
255.169662	20.305586
256.131622	85.208626
265.120453	12.553059
266.121521	13.007586
272.160431	256.122498
272.164307	23.665739
273.137024	28.68886
273.143585	318.478149
273.150604	51.026482
290.170502	128.032333
316.151306	28.259157
341.206451	62.356777
369.203888	344.021057
378.225952	16.872446
386.221466	12.183261
386.231293	58.443584
387.210999	139.335861
387.217194	27.965899
391.188171	174.333115
404.232666	34.389084
404.24176	51.079762
408.211609	90.01329
473.261841	102.400986
473.272461	21.389565
475.270386	27.470737
475.28302	287.761261
475.291168	22.137665
491.264557	17.68668
491.271515	16.348125
493.288574	123.757896
493.293671	223.909958
493.329407	13.131883
494.282196	23.746075
494.291565	18.633921
494.303772	15.949298
501.260254	538.034973
502.257782	45.365604
518.253906	12.43219
518.28009	62.061096
518.288208	111.433266
519.246033	41.457424
519.270813	2982.750244
519.299866	48.604679
519.31311	10.764203
521.262451	28.729773
521.286865	40.749981
534.27948	52.565563
536.278809	16.482462
536.297363	3980.888184
536.332031	24.202868
536.347229	15.071239
538.295898	47.78162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212181
PEPMASS=484.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_p-hydroxy-benzoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)NC(=O)c2ccc(O)cc2)C(=O)O)cc1
INCHI=InChI=1S/C26H33N3O6/c1-16(2)15-18-6-8-19(9-7-18)17(3)23(31)28-22(25(33)34)5-4-14-27-26(35)29-24(32)20-10-12-21(30)13-11-20/h6-13,16-17,22,30H,4-5,14-15H2,1-3H3,(H,28,31)(H,33,34)(H2,27,29,32,35)/t17?,22-/m0/s1
INCHIAUX=IQYJYOKUXUJGAN-UGNFMNBCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212181
SCANS=698
110.096092	237.300262
111.079498	163.131561
111.084648	46.609734
113.071152	1926.251709
114.055809	515.797668
115.087013	395.017334
116.069748	73.997292
128.107208	295.754059
128.117371	56.624924
153.068924	69.026352
155.084015	46.291012
159.076569	1451.895142
159.084854	87.116058
176.102524	155.890518
181.065125	8299.017578
181.077484	175.796555
181.081879	85.441162
181.981277	12.010684
182.090454	25.381098
182.490417	13.442696
225.159439	137.828705
241.1548	318.175903
241.160065	53.916969
269.149689	3689.890381
269.180664	29.535206
270.143646	26.843031
286.177673	251.721298
405.213104	51.816521
421.212097	51.283989
423.228088	253.284164
441.238861	576.6427
449.204926	258.812317
449.213928	185.860825
466.231934	62.645229
466.240753	52.059139
467.217712	4624.509277
467.247772	101.341202
467.255798	54.347572
467.27536	32.520466
484.244476	1235.151489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212182
PEPMASS=502.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-thiazolidine-carboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NC(=O)NCCC[C@H](NC(=O)C2CSCN2)C(=O)O)C1
INCHI=InChI=1S/C21H35N5O7S/c1-21(2,3)33-20(32)26-9-5-6-13(10-26)16(27)25-19(31)22-8-4-7-14(18(29)30)24-17(28)15-11-34-12-23-15/h13-15,23H,4-12H2,1-3H3,(H,24,28)(H,29,30)(H2,22,25,27,31)/t13?,14-,15?/m0/s1
INCHIAUX=LRRKFYQUDVWNDY-SLTAFYQDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212182
SCANS=699
110.095497	107.905624
111.081451	47.111576
113.071236	740.562561
113.079651	61.119133
114.055878	166.994263
115.087181	147.961014
116.068871	19.428478
128.108292	130.051926
158.092819	47.326424
159.075974	825.131042
159.080963	64.506523
176.104202	76.43943
199.05574	2260.624756
199.064438	25.814363
199.092545	12.874475
225.162064	23.670834
241.154053	184.950043
269.148132	914.182373
269.181396	38.566357
441.217712	112.776741
459.224976	36.068459
459.231476	123.953674
467.197968	217.18541
484.225342	78.01886
485.209595	1953.717041
486.201843	81.250778
502.230072	164.569733
502.235962	363.269135
502.247437	17.090225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212183
PEPMASS=282.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pyridazinecarboxylic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)NCCC[C@H](NC(=O)c1ccnnc1)C(=O)O
INCHI=InChI=1S/C11H15N5O4/c12-11(20)13-4-1-2-8(10(18)19)16-9(17)7-3-5-14-15-6-7/h3,5-6,8H,1-2,4H2,(H,16,17)(H,18,19)(H3,12,13,20)/t8-/m0/s1
INCHIAUX=HHTPRKQGJWOQIA-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212183
SCANS=700
105.998627	54.897591
106.039986	4564.575684
107.024551	8376.923828
109.040062	1464.198608
113.070824	945.265076
114.05542	6719.65332
121.076576	433.4729
122.02282	404.385498
122.036331	107.472885
123.055199	340.78006
124.050438	4110.414062
125.033379	575.099426
133.076309	160.132538
134.034897	917.873413
135.05423	124.740959
136.051102	353.433716
136.06546	92.087341
139.051254	727.43988
148.050491	315.867401
148.057007	122.370491
148.086472	550.780212
148.093735	202.394577
150.029816	7289.391602
158.069443	149.51503
162.064438	311.80127
164.082169	708.225281
175.094986	233.942734
176.082703	966.522095
190.061981	110.623482
191.093811	919.384827
194.092133	278.045135
201.081451	3806.300293
203.098923	349.999939
219.087479	8449.634766
219.106827	51.481915
221.10498	1533.994141
222.087479	681.718018
237.104126	109.328331
239.113098	440.096375
247.082077	1493.846802
265.092865	27914.484375
265.10907	404.408752
282.120056	1027.575928
348.763092	10.897591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212184
PEPMASS=360.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid_L-citrulline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
INCHI=InChI=1S/C17H27N3O4/c18-16(24)19-3-1-2-13(14(21)22)20-15(23)17-7-10-4-11(8-17)6-12(5-10)9-17/h10-13H,1-9H2,(H,20,23)(H,21,22)(H3,18,19,24)/t10?,11?,12?,13-,17?/m0/s1
INCHIAUX=APMMDXSNOBNZTK-RQYMUSGFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212184
SCANS=701
102.127655	139.651077
113.073471	93.644455
152.066116	26.535435
153.069443	249.55687
171.081894	24.352251
181.010483	19.867769
181.065323	3386.161865
181.077393	40.577045
181.088165	37.61599
182.072311	16.979174
198.092056	19.642435
199.053757	56.245728
199.06395	18.330109
339.135529	235.982224
340.135132	32.122025
355.280426	30.345074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212185
PEPMASS=443.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-fluoronicotinic-acid_fluorobenzoic-acid_L-citrulline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCC[C@H](NC(=O)c1ccccc1F)C(=O)O)NC(=O)c1ccc(F)nc1
INCHI=InChI=1S/C19H18F2N4O5/c20-13-5-2-1-4-12(13)17(27)24-14(18(28)29)6-3-9-22-19(30)25-16(26)11-7-8-15(21)23-10-11/h1-2,4-5,7-8,10,14H,3,6,9H2,(H,24,27)(H,28,29)(H2,22,25,26,30)/t14-/m0/s1
INCHIAUX=KLPUZCSLRJUBOY-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212185
SCANS=702
105.069878	431.030579
107.086365	37.40749
113.07164	276.504608
113.078201	18.089064
115.086494	104.885559
133.049316	33.346935
133.065109	14808.155273
133.076706	206.562836
133.08255	54.164749
133.095047	30.724516
134.01387	10.496105
134.297775	12.282832
153.054169	20.942883
159.078003	170.297485
176.101974	46.849648
243.166397	42.191837
269.150269	400.433075
286.174866	209.370316
344.189362	60.430225
345.188416	25.198093
376.232025	33.447819
393.230957	31.406757
393.237396	27.530787
393.242859	168.674423
394.228485	17.890041
401.215363	65.163551
419.217346	1091.199829
420.223358	126.028999
435.144592	11.977096
435.188538	50.204597
436.24054	166.834534
436.245636	296.410797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212186
PEPMASS=186.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212186
SCANS=703
102.046135	1020.468384
105.043999	195.27269
105.047234	44.7052
115.054497	5356.23584
115.064651	112.442955
117.070183	51.248844
126.047188	43.24445
127.054276	5751.777344
127.067245	174.736679
128.055252	81.708679
128.061523	9249.072266
128.069443	48.269512
128.075058	112.221817
129.110443	19.920856
130.08429	35.90242
139.053101	22.034369
145.064224	389.269684
151.054871	5214.923828
152.047211	13.950148
152.06218	18327.011719
152.070114	809.537415
152.076645	95.439484
152.082764	37.940323
152.087494	24.748875
153.081833	115.178741
153.089844	32.091343
153.098068	113.300095
153.334305	75.331497
154.018539	18.088068
154.091553	33.53426
154.097031	60.71899
155.049622	16.515617
155.06044	416.823364
155.066467	43.998028
155.085785	66766.984375
155.096817	121.215584
155.104843	1284.134033
155.191895	19.659643
155.25412	10.011868
155.952332	10.937813
155.984787	13.292726
155.991501	102.08461
156.008392	295.023682
156.05069	14.683634
156.286728	18.27389
156.769379	13.394822
156.793762	301.890381
156.890427	12.344242
169.065948	92.118584
171.05896	25.828714
171.081573	32.821625
177.033264	73.512657
179.0616	623.671509
181.065109	6971.308594
181.074005	1264.200439
181.081909	1050.291626
189.724304	73.850784
199.076065	3232.519043
200.076981	29.042059
416.660675	84.562889
597.813965	22.246214
625.499573	29.608934
706.426636	73.262604
937.51416	28.828943
1109.737061	45.000175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212187
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212187
SCANS=704
105.034721	63.079388
107.049461	258.207001
119.049095	1574.336182
119.064041	11.670206
121.028526	68.91317
123.079826	30.843185
131.047913	81.213875
133.029846	81.252914
135.04245	55.273079
145.028198	576.404297
145.036606	29.968536
145.062927	23.543888
145.193405	18.445808
147.033386	50.42205
147.04425	6758.614258
147.055283	108.436974
147.060974	32.08498
147.080704	212.178818
152.062408	115.14444
152.06781	31.09432
155.084793	45.634804
157.027481	44.186108
165.069458	291.687256
166.080551	70.304016
167.08577	1036.521118
167.095261	41.596825
173.02356	2170.84668
173.057617	50.584549
175.039474	1795.463745
175.075592	1312.727783
176.050278	42.899372
177.063385	41.162151
177.069931	311.803223
181.065475	54.129547
191.03334	110.424103
194.073456	98.916046
195.080627	5328.443848
195.100891	124.609962
196.076752	58.927334
196.09285	30.572653
201.056198	119.332138
203.07164	151.426559
204.056046	32.244743
217.012787	1128.141235
219.064774	161.58667
222.069473	20.787041
223.075363	2365.19873
223.111313	784.713684
233.057922	85.982498
239.07048	212.974548
241.085037	321.277466
245.035385	47.199387
245.044724	715.841492
247.059799	228.046188
251.066666	346.743256
251.071396	465.783264
251.106445	646.201599
251.115021	80.634766
251.140259	61.002731
267.065857	90.942337
267.102509	944.121582
269.080444	786.415466
269.094147	59.987598
279.100311	58.60759
279.134155	100.935814
279.14209	45.1782
285.072601	150.791245
285.079498	79.898582
295.057312	141.361633
295.063873	251.012299
295.096405	1135.132568
297.11676	40.042717
297.14563	75.128883
313.073334	68.715088
313.108185	163.509399
323.075409	47.873611
323.09198	345.081421
323.128479	361.120758
339.089172	82.33474
341.099426	411.934662
341.107117	248.650436
357.061646	36.961838
367.119171	336.240326
369.129578	188.466675
385.092163	108.977554
413.119751	40.246445
413.127533	154.217148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212188
PEPMASS=422.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_9-decenoic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)c1ccco1)C(=O)O
INCHI=InChI=1S/C21H31N3O6/c1-2-3-4-5-6-7-8-13-18(25)24-21(29)22-14-9-11-16(20(27)28)23-19(26)17-12-10-15-30-17/h2,10,12,15-16H,1,3-9,11,13-14H2,(H,23,26)(H,27,28)(H2,22,24,25,29)/t16-/m0/s1
INCHIAUX=KCGJHRPWLDPIHB-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212188
SCANS=705
100.075066	29.610464
105.033417	91.719063
115.055489	68.829262
116.058723	39.153679
125.042076	27.673586
127.053795	2553.271729
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133.045883	85.503082
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143.060257	41.652908
145.044678	43.43367
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146.047577	44.424137
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147.061691	65.383835
150.044937	92.731522
150.093781	10.020613
151.054886	6927.54248
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152.051422	64.527267
152.062286	30074.585938
152.076538	407.974182
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152.090637	31.198807
152.728119	11.775845
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152.983566	1850.270752
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153.031204	87.138443
153.052429	12.005003
153.069901	42227.21875
153.081528	1012.888306
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153.093994	26.453011
153.114883	10.69608
153.13324	29.778473
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153.743759	15.879216
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154.082458	44.737247
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154.954712	19.503763
155.060562	184.270874
155.064484	573.528687
155.428787	40.904591
169.045288	205.959442
169.064728	108.880592
170.052917	3996.700439
170.070984	31.949924
172.066757	128.235214
173.076065	2390.744629
173.091919	31.858885
174.083206	113.488876
179.059814	126.02948
180.065765	32.697819
181.127426	123.689262
187.053421	19.189493
197.06015	73.436768
199.055038	1830.800415
199.066681	26.714121
217.066101	1380.35022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212189
PEPMASS=444.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=furan-2-carboxylic-acid_9-decenoic-acid_L-citrulline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NC(=O)NCCC[C@H](NC(=O)c1ccco1)C(=O)O
INCHI=InChI=1S/C21H31N3O6/c1-2-3-4-5-6-7-8-13-18(25)24-21(29)22-14-9-11-16(20(27)28)23-19(26)17-12-10-15-30-17/h2,10,12,15-16H,1,3-9,11,13-14H2,(H,23,26)(H,27,28)(H2,22,24,25,29)/t16-/m0/s1
INCHIAUX=KCGJHRPWLDPIHB-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212189
SCANS=706
100.111404	98.063164
107.050179	218.042633
108.081139	2631.289795
109.064674	90.261467
117.069565	147.675201
126.07093	99.373322
126.091743	24255.564453
126.099152	35.265995
126.107117	36.369961
126.909485	27.924583
126.921867	31.992792
147.044418	166.830383
221.093842	170.489243
277.123444	179.486313
348.19339	996.747437
438.227966	2151.272461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212190
PEPMASS=426.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_2,3-dimethylbutyric-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NC(=O)NCCC[C@H](NC(=O)C(C)C(C)C)C(=O)O
INCHI=InChI=1S/C20H28FN3O6/c1-11(2)12(3)17(25)23-14(19(27)28)8-6-10-22-20(29)24-18(26)16-13(21)7-5-9-15(16)30-4/h5,7,9,11-12,14H,6,8,10H2,1-4H3,(H,23,25)(H,27,28)(H2,22,24,26,29)/t12?,14-/m0/s1
INCHIAUX=QKPKCMIMMLHOLN-PYMCNQPYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212190
SCANS=707
102.127739	54.124454
105.070496	126.402954
107.049843	246.88089
117.070023	65.206207
123.092049	148.308975
126.085075	44.34021
126.091408	1349.793091
133.086899	119.095657
147.044403	111.731354
198.128235	97.604034
420.215302	179.114075
436.246124	26.467035
438.226715	291.615143
448.247742	46.803017
466.259308	192.11235
508.366852	57.723747
509.183044	54.347759
509.280579	58.684818
509.309784	76.863434
510.249207	4075.605713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212191
PEPMASS=440.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_m-tolyacetic-acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N[C@@H](CCCNC(=O)NC(=O)Cc2cccc(C)c2)C(=O)O)cc1
INCHI=InChI=1S/C24H29N3O5/c1-3-17-9-11-19(12-10-17)22(29)26-20(23(30)31)8-5-13-25-24(32)27-21(28)15-18-7-4-6-16(2)14-18/h4,6-7,9-12,14,20H,3,5,8,13,15H2,1-2H3,(H,26,29)(H,30,31)(H2,25,27,28,32)/t20-/m0/s1
INCHIAUX=ICOMFHGZTHLNRD-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212191
SCANS=708
100.112625	1744.450195
102.09211	189.201691
103.055786	103.632233
104.986717	41.441307
105.06356	105.398811
105.069916	20132.625
105.082626	260.052856
107.087135	28.193066
108.080376	2272.147217
110.095596	105.041107
115.056419	125.037247
117.070251	2836.54834
117.183662	35.106564
119.049744	428.221649
119.085503	294.911377
121.065514	129.487061
122.096985	502.049927
126.091599	11273.601562
126.098831	393.799408
128.060867	139.619308
129.069733	422.779388
131.049698	200.938934
131.085251	226.942139
133.065338	202.328079
133.089096	47.134426
143.085632	511.755066
145.064713	2235.467773
145.100723	140.229324
155.087082	332.150726
157.062653	96.294319
159.044876	381.649017
159.117584	309.884735
165.073563	80.414955
170.095154	423.558899
171.082474	107.537682
173.06015	2772.390625
173.072678	85.335823
174.127548	151.880905
181.101624	71.212059
182.095703	86.27002
182.107956	84.375687
183.078812	66.315765
184.115234	59.002129
185.121689	205.364761
186.129044	203.103958
187.132339	75.505722
194.108749	136.917969
195.125061	164.940399
198.127426	6090.845703
201.077927	64.812584
202.122879	82.097084
207.114655	65.410248
209.132095	386.854828
212.142471	639.75708
214.158859	1718.721313
214.177322	59.010773
218.110931	27.533503
219.116425	583.84375
222.103333	73.028793
226.157425	214.686981
229.110703	71.494713
230.118042	233.982513
232.087463	219.809097
233.097717	125.536728
240.13472	89.38784
241.146011	474.714355
242.106537	118.850807
244.170929	81.519012
245.134277	310.485931
247.112976	213.5578
250.099625	160.971222
250.109558	22.965193
258.148773	94.287811
263.142853	193.755844
265.122528	2705.289307
273.128387	110.574348
275.142487	1168.699463
290.187164	45.581779
291.138519	1006.065369
317.17804	42.57835
318.221283	482.203064
328.206268	73.391258
331.192444	217.47522
346.216553	3801.375
346.259033	90.742798
364.131622	31.742935
364.227509	64248.949219
364.251465	536.713501
364.272797	25.064104
364.361023	11.443995
364.447998	22.19322
364.520721	38.793907
365.466278	33.72607
366.117126	20.216122
366.174835	33.080555
366.571655	19.610552
367.300354	23.505133
367.615082	35.81641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212192
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212192
SCANS=709
108.044022	13424.541992
108.050339	29.868273
108.066422	43.266659
109.041336	73.74868
110.062477	288.489929
126.01136	110.706017
126.055099	4013.633301
127.020195	25.826506
128.024857	2048.419922
136.039505	36454.898438
136.045059	494.161713
136.051971	375.455231
136.056412	529.934753
144.082306	44.593918
154.006592	9506.955078
154.047729	4794.597656
172.015732	45548.953125
172.028091	3900.863037
172.113113	20.627823
172.165894	43.227554
173.01059	18.335983
717.15387	53.948215
853.703857	33.09753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212193
PEPMASS=248.941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodobenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccccc1I
INCHI=InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
INCHIAUX=CJNZAXGUTKBIHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212193
SCANS=710
104.025467	1745.273804
104.031212	608.296997
105.024368	36.627556
105.033249	6162.021973
105.048058	29.976465
122.036949	264.11908
178.306	255.967773
191.328476	87.715004
202.93544	6130.722168
202.952347	61.910961
230.930649	12915.764648
231.942322	52.394123
248.940155	1132.308838
296.95755	279.393585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212194
PEPMASS=278.951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212194
SCANS=711
104.02552	171.639877
105.033569	4490.22168
107.04834	5777.830566
107.063248	57.932144
109.028595	353.52951
121.027168	71.533401
122.036781	984.745056
124.050262	1672.578247
133.028152	82.673531
134.036728	1486.058228
135.043915	10541.921875
135.056473	161.870331
137.025696	246.597473
151.03894	2370.520996
151.908936	35.888462
152.04715	41352.574219
152.059021	3426.290283
189.927658	62.131832
202.934494	388.277588
217.920486	555.864197
219.939148	811.702026
220.948196	51.875713
232.945129	860.419128
234.96254	48.104408
260.940552	5591.549316
260.961853	29.692419
260.967468	30.294014
262.995026	22.824411
278.951721	872.997864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212195
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212195
SCANS=712
105.069008	451.343231
107.085785	1512.116211
111.043518	79.029327
120.954491	164.054596
133.100754	3570.441406
135.116119	10127.828125
136.249542	10.030838
138.964783	66.597038
139.077209	51.248871
140.959854	177.574997
143.081818	27.606838
151.112564	189.895493
158.970612	68.760139
161.095047	1610.198486
179.105225	1692.783447
181.122467	23114.474609
181.14151	93.335396
181.713318	24.711243
182.146255	53.584244
209.839218	191.586716
962.55127	183.912827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212196
PEPMASS=204.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212196
SCANS=713
101.039589	99.038727
105.044357	128.611115
115.053848	4636.280762
116.064804	41.528358
127.053665	1713.376587
127.068298	58.61795
128.073608	48.597717
129.06926	4799.276855
129.079315	53.355259
145.064102	173.935471
150.049194	43.51778
151.046539	58.125885
151.054855	796.945129
152.06131	10023.353516
152.075439	46.626301
153.085892	49.236004
153.095825	40.130287
154.086014	85.521217
155.060425	3761.733398
155.085526	37535.953125
155.097565	2989.256592
155.970139	21.500774
179.061798	676.630798
181.065048	5840.063965
181.077164	54.439022
182.378281	13.435202
199.076614	1296.315796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212197
PEPMASS=186.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212197
SCANS=714
100.077599	62.082054
121.066299	20.194126
123.467323	187.618057
127.053719	4682.766113
145.04335	77.698227
145.066223	81.550766
150.044724	20.221146
150.050568	31.453236
151.054108	2925.464355
151.062119	24.235046
151.070984	24.374416
152.061966	21552.361328
152.069809	2813.456299
152.076157	143.562515
152.083176	54.593353
152.658066	16.290743
152.814758	13.110876
153.013794	30.420609
153.046066	37.095032
153.055466	159.008774
153.064606	4128.879883
153.06987	27546.427734
153.082489	73.26107
153.095001	14.074262
153.826157	14.071704
153.846863	12.528379
154.085938	46.07156
154.183807	123.211967
155.060379	119.76416
169.045013	1130.655884
169.065781	598.088196
170.052765	1739.411987
170.065872	722.472656
171.053864	37.22031
173.076447	2634.494629
179.061752	378.692474
199.055099	1583.196045
217.067047	613.10144
217.072266	77.163414
385.020874	85.611931
487.605865	65.231834
675.335144	136.692261
705.291992	44.743385
1192.120361	85.395157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212198
PEPMASS=375.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_4-hydroxy-phenylacetic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)N[C@@H](CCCNC(=O)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C20H26N2O5/c1-2-3-4-5-8-18(24)22-17(20(26)27)7-6-13-21-19(25)14-15-9-11-16(23)12-10-15/h1,9-12,17,23H,3-8,13-14H2,(H,21,25)(H,22,24)(H,26,27)/t17-/m0/s1
INCHIAUX=SKCSWQVRQPFQJI-KRWDZBQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212198
SCANS=715
123.056267	566.261414
136.05162	164.012772
164.082764	189.95845
194.126877	76.075073
374.230133	1185.707642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212199
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212199
SCANS=716
108.044266	2905.042725
110.059189	348.974182
126.054688	536.333984
127.019585	261.034363
136.039536	5348.57373
136.048935	348.307922
154.006042	413.550385
154.048721	611.620728
172.016327	9300.644531
174.343521	50.365349
216.165573	18.849205
237.350693	16.97451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212200
PEPMASS=391.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_3(p-tolyl)propionic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCC[C@H](NC(=O)CCc1ccc(C)cc1)C(=O)O
INCHI=InChI=1S/C21H30N2O5/c1-15-8-10-17(11-9-15)12-13-20(26)23-18(21(27)28)6-4-14-22-19(25)7-3-5-16(2)24/h8-11,18H,3-7,12-14H2,1-2H3,(H,22,25)(H,23,26)(H,27,28)/t18-/m0/s1
INCHIAUX=HKXLQXQSGBRMFM-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212200
SCANS=717
102.055206	7638.231934
102.070663	49.742176
112.111847	1081.226685
113.070831	15086.055664
114.055222	4236.955566
114.067673	273.65976
117.044991	9607.022461
119.060814	1193.175415
120.045448	129.809875
123.023735	640.487976
130.086441	4555.375977
133.071045	132.763885
135.055374	1749.880249
136.050018	668.577393
144.102219	85.46093
145.039948	84234.984375
145.053467	2733.774658
145.076523	86.590645
146.083328	50.573772
146.211533	36.034706
154.133331	189.942719
155.118271	25558.509766
155.135666	247.167557
156.101685	13295.207031
156.110245	524.553223
156.213806	31.179689
157.067337	20.370661
161.070618	113.966148
162.065948	909.115601
164.083023	612.128601
173.070053	2160.283936
180.082291	392.986816
185.07254	28.551205
201.159241	848.633789
202.096649	3104.94458
211.060959	115.898445
216.113007	4145.437988
245.140472	313.582489
290.197968	346.362915
291.21228	97.190971
299.148926	1380.060913
316.176483	12745.989258
316.19046	469.833679
316.216553	26.157976
317.1604	8143.601074
345.191345	19680.431641
345.213898	136.088562
345.225922	48.988716
346.206848	479.993378
346.560242	32.651905
362.218506	23662.535156
362.236938	250.500702
373.200012	666.706482
390.225708	3904.57251
390.278076	79.220825
391.164459	2554.851562
391.192871	2063.56958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212201
PEPMASS=445.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-bromoheptanoic-acid_fluorobenzoic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCBr)N[C@@H](CCCNC(=O)c1ccccc1F)C(=O)O
INCHI=InChI=1S/C19H26BrFN2O4/c20-12-6-2-1-3-11-17(24)23-16(19(26)27)10-7-13-22-18(25)14-8-4-5-9-15(14)21/h4-5,8-9,16H,1-3,6-7,10-13H2,(H,22,25)(H,23,24)(H,26,27)/t16-/m0/s1
INCHIAUX=HSWCBGRQYUJUJF-INIZCTEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212201
SCANS=718
102.055214	2317.0
103.477211	44.0
112.1147	53.0
113.072212	434.0
114.107437	36.0
122.024811	88.0
130.08606	2294.5
136.049789	111.0
155.117599	720.0
164.08345	265.0
175.065948	104.0
178.096313	100.0
183.936737	108.0
191.676224	11.0
194.128082	89.0
227.884491	14.0
227.923737	238.0
227.930557	254.0
228.062347	24.0
229.926331	375.0
229.949478	63.0
239.67926	11.0
278.162445	69.0
299.003143	155.0
322.179291	79.0
328.189178	69.0
387.166748	176.0
399.048828	88.0
399.062103	395.370728
401.065002	77.0
402.04068	24.0
408.623962	92.0
419.708527	82.0
428.080322	186.0
443.201752	94.0
445.106354	5686.4375
445.131714	199.0
445.161346	40.0
445.194489	45.0
445.220947	333.0
445.317108	28.0
446.185883	13.0
446.481201	20.0
446.574127	35.0
447.106171	3368.070312
447.527191	26.0
447.706604	49.0
447.879425	11.0
447.922638	25.0
448.092194	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212202
PEPMASS=251.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@@H](CCCN)C(=O)O)cc1
INCHI=InChI=1S/C13H18N2O3/c1-9-4-6-10(7-5-9)12(16)15-11(13(17)18)3-2-8-14/h4-7,11H,2-3,8,14H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1
INCHIAUX=YTZKBDDKZYNVNN-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212202
SCANS=719
178.101776	98.515114
251.138046	4639.486816
252.182968	70.636337
1145.556885	11.393939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212203
PEPMASS=485.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(4-isobutylphenyl)propionic-acid_2,5-dimethoxybenzoic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)N[C@@H](CCCNC(=O)C(C)c2ccc(CC(C)C)cc2)C(=O)O)c1
INCHI=InChI=1S/C27H36N2O6/c1-17(2)15-19-8-10-20(11-9-19)18(3)25(30)28-14-6-7-23(27(32)33)29-26(31)22-16-21(34-4)12-13-24(22)35-5/h8-13,16-18,23H,6-7,14-15H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t18?,23-/m0/s1
INCHIAUX=RYEDBBKYZCKXLX-IMMUGOHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212203
SCANS=720
102.054504	254.0
102.060181	114.0
112.077019	220.0
112.08976	43.0
113.059265	466.0
113.071297	108.0
114.40123	57.0
124.075378	114.0
128.048798	227.0
130.073334	47.0
130.089462	291.0
134.764984	11.0
146.059418	82.0
151.070984	21.0
153.035828	260.0
155.118805	124.0
155.138367	113.0
159.755753	11.0
170.117538	568.0
184.139145	103.0
206.928177	11.0
211.097015	119.0
213.100708	41.0
255.128586	299.875
257.800751	44.0
294.268158	11.0
296.871124	11.0
327.178741	111.0
341.457214	11.0
350.913361	11.0
356.195587	169.0
371.223114	131.0
383.00177	11.0
385.263153	161.0
397.183655	11.0
404.598694	94.0
411.674316	11.0
413.288361	13.0
419.222809	146.0
420.400604	11.0
439.235748	477.0
439.24884	110.0
451.963745	11.0
456.222198	623.0
465.259094	57.0
467.264954	295.401825
484.233704	115.0
484.264526	3113.140381
484.302826	14.0
484.409973	26.0
484.565552	12.0
484.603577	22.0
485.228485	276.0
485.274628	4173.415527
485.312866	84.0
485.506378	11.0
485.679443	14.0
485.95639	22.0
486.049866	62.0
486.121979	39.0
487.089203	31.0
487.1828	34.0
488.251099	25.0
488.438538	29.0
496.916718	11.0
728.757935	11.0
763.748291	11.0
781.858948	11.0
800.714661	11.0
823.955505	11.0
838.827271	11.0
846.614563	11.0
870.952454	11.0
1048.328369	11.0
1129.981812	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212204
PEPMASS=373.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_thianaphthene-2-carboxylic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O
INCHI=InChI=1S/C19H20N2O4S/c1-2-3-10-17(22)20-11-6-8-14(19(24)25)21-18(23)16-12-13-7-4-5-9-15(13)26-16/h1,4-5,7,9,12,14H,3,6,8,10-11H2,(H,20,22)(H,21,23)(H,24,25)/t14-/m0/s1
INCHIAUX=IPDCRRNNANOMQD-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212204
SCANS=721
102.053833	40.273079
113.069939	103.884682
116.072914	47.04018
130.085876	31.692842
140.106827	172.111923
155.116562	199.814575
185.005035	369.438324
187.020187	117.663315
187.026245	50.349674
198.123688	1168.473755
199.10733	24.991131
212.008484	35.492844
212.999878	2549.997803
213.007355	74.700439
213.0215	58.619583
227.137833	77.998688
244.16687	160.695297
244.173676	55.209358
326.207458	615.893677
327.079285	1183.152466
337.103363	26.002691
372.114075	35.842155
372.248108	234.006271
373.121429	358.404785
373.246124	33.665726
375.147217	12.396499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212205
PEPMASS=181.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212205
SCANS=722
105.07003	1970.365234
107.086136	1118.078491
119.087029	77.116295
120.954842	140.128983
133.100906	3231.502197
135.11763	6819.598633
135.12706	880.991089
138.961487	103.184776
161.095993	638.055542
179.107147	81.902351
181.122162	16805.386719
181.139313	30.138025
182.142624	54.472359
182.432449	26.327232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212206
PEPMASS=217.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212206
SCANS=723
127.053467	247.787842
151.054306	860.612732
152.06218	3410.814697
153.069962	4147.90625
169.046448	75.836075
170.053879	470.838226
173.076324	590.395996
199.054062	94.737854
217.063599	146.890152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212207
PEPMASS=285.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro-6-methoxybenzoic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)N[C@@H](CCCN)C(=O)O
INCHI=InChI=1S/C13H17FN2O4/c1-20-10-6-2-4-8(14)11(10)12(17)16-9(13(18)19)5-3-7-15/h2,4,6,9H,3,5,7,15H2,1H3,(H,16,17)(H,18,19)/t9-/m0/s1
INCHIAUX=WRBQVVSBCALKHP-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212207
SCANS=724
103.05365	49.465813
105.069672	2450.940918
105.087479	43.448818
107.086334	35.443096
108.035561	56.703602
109.037659	53.919537
109.100258	25.008638
110.047417	56.503147
115.054596	317.342499
115.06353	28.01454
117.069244	170.39975
121.037895	34.456451
125.033188	27.381086
127.053123	50.60252
128.061813	205.390503
129.068939	394.649292
129.102844	54.746357
131.08519	582.635864
131.09584	53.847893
132.089844	45.775948
133.065323	68.741074
133.100525	334.691406
141.07016	505.917999
141.075165	49.1166
142.062408	29.49576
143.072754	779.145264
143.07933	18.436974
143.083542	217.928696
144.055634	137.695953
144.068832	58.027081
144.090149	28.890232
152.061554	70.450539
153.059326	46.060108
153.069107	38.688896
154.061096	23.787868
154.075867	55.171082
155.060135	34.98333
155.085739	86.898911
156.078583	208.651993
156.093643	18.84886
157.065369	108.056725
157.074097	22.224411
157.1017	40.185753
158.095795	712.783752
158.102371	72.130814
158.11824	17.434433
159.080338	271.457489
165.069183	66.51722
166.06485	59.896126
167.073502	111.532066
168.070343	163.699875
169.06572	98.517258
169.076172	866.221436
169.089752	89.557503
169.100372	171.404572
170.07843	38.440781
170.086349	14.754721
171.06842	103.728142
171.075073	48.958012
171.093857	25.484528
172.108963	35.557957
179.074371	35.385258
182.074814	42.0527
183.091827	1324.119385
183.106125	34.807594
183.118652	27.077261
184.076157	47.059391
184.099533	7126.390137
184.111343	155.128433
184.115524	57.206043
184.124878	54.61504
184.779999	19.353546
185.085159	62.581715
185.111115	255.572769
186.090591	307.17691
186.097931	17.148832
186.12645	64.038269
194.087219	49.506413
195.086884	43.685944
195.093124	329.827271
196.076691	28.755033
197.027359	16.896879
197.071152	4512.825684
197.087814	83.936661
197.111145	37.467278
198.114777	21.917643
199.09906	67.398994
209.109619	26.584881
211.087067	1502.848389
211.103455	35.998066
211.115219	34.61869
212.094284	3199.88501
212.112961	46.617783
212.200607	15.962655
213.102371	10213.71582
213.113312	116.072235
213.126129	76.039978
213.139099	46.85017
213.288895	15.691272
213.947556	10.219016
214.094925	74.460114
239.081284	769.293518
240.173096	16.602182
241.133896	942.546753
257.091248	1064.060547
258.106293	19.717377
268.228149	19.014275
285.110168	17.652609
285.123352	14309.766602
285.137146	121.033424
285.145752	70.489449
285.155548	18.623791
285.970032	11.275452
286.136993	35.924839
287.603119	12.946087
658.075867	38.27734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212208
PEPMASS=438.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_indole-3-butyric-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C24H27N3O5/c28-18-12-10-16(11-13-18)23(30)27-21(24(31)32)8-4-14-25-22(29)9-3-5-17-15-26-20-7-2-1-6-19(17)20/h1-2,6-7,10-13,15,21,26,28H,3-5,8-9,14H2,(H,25,29)(H,27,30)(H,31,32)/t21-/m0/s1
INCHIAUX=IYRDXRZNRQDMDH-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212208
SCANS=725
100.11216	21.487621
102.049881	12.632545
102.055054	316.188538
102.059464	16.855728
102.126007	22.903858
110.09623	94.010429
113.023453	15.362453
114.054794	99.511375
116.070534	138.016541
126.054733	155.318832
126.061043	17.501429
127.086037	30.270124
130.086105	128.193909
140.070007	19.379154
142.086288	352.908417
142.10083	13.145214
143.07637	22.680555
144.102356	191.217743
153.101425	126.359505
155.117554	121.740135
168.065659	16.848743
170.046478	15.663965
198.121353	13.650829
199.144287	108.835358
201.15976	43.883186
210.123657	26.996122
214.072449	14.526055
216.089371	12.732158
218.186157	72.386467
232.044632	18.293674
238.113495	11.416336
240.135117	80.46669
240.141296	13.081359
255.132889	16.733561
260.073395	68.109764
260.078461	44.325462
262.17746	48.756321
269.147247	13.124909
279.115143	29.013063
282.143188	21.545988
286.177338	46.828053
374.151245	11.071498
374.155701	124.599846
374.176361	17.949919
392.160828	20.871325
420.197693	3046.967773
420.211334	11.813584
420.222748	49.431389
420.23111	27.979971
420.241882	30.723221
421.191681	10.674218
422.207703	18.071129
437.230713	16.477045
438.207825	1742.188843
438.237091	47.803368
439.202423	26.252495
439.206573	60.182705
439.219849	10.100619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212209
PEPMASS=420.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl-benzoic-acid_quinaldic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)O)cc1
INCHI=InChI=1S/C24H25N3O4/c1-2-16-9-11-18(12-10-16)22(28)25-15-5-8-21(24(30)31)27-23(29)20-14-13-17-6-3-4-7-19(17)26-20/h3-4,6-7,9-14,21H,2,5,8,15H2,1H3,(H,25,28)(H,27,29)(H,30,31)/t21-/m0/s1
INCHIAUX=KHOCVWTUUSQLCQ-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212209
SCANS=726
100.112564	14.657946
102.05497	130.884125
110.096512	89.493362
112.111374	32.279186
113.021042	10.471614
114.054726	110.889809
116.070831	99.43161
127.085663	26.637735
134.062119	10.163912
136.074951	16.895247
141.020584	34.206375
141.102524	20.583683
142.086151	555.845581
144.065094	17.341064
144.102783	214.465515
153.101807	125.813667
153.109894	27.175169
155.117508	17.125822
173.129044	27.013733
180.067657	21.107292
187.145004	62.254063
197.125443	16.487823
199.143661	265.078064
201.163132	22.618029
218.186157	20.308062
228.168503	25.878216
228.172272	37.792171
260.074036	13.32169
262.095123	20.493937
279.116608	54.409256
374.155273	70.690315
375.165985	26.046024
384.176849	20.570993
420.198029	3280.409424
420.224243	71.307137
420.27182	14.271646
421.198944	322.353546
422.194946	19.739481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212210
PEPMASS=438.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_salicylic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccccc1O)C(=O)O
INCHI=InChI=1S/C24H27N3O5/c28-21-12-4-2-9-18(21)23(30)27-20(24(31)32)11-6-14-25-22(29)13-5-7-16-15-26-19-10-3-1-8-17(16)19/h1-4,8-10,12,15,20,26,28H,5-7,11,13-14H2,(H,25,29)(H,27,30)(H,31,32)/t20-/m0/s1
INCHIAUX=NROCUVUTYNKZOJ-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212210
SCANS=727
108.397629	13.0
130.085876	50.0
155.116638	165.0
155.123398	223.0
180.065674	117.0
195.100891	13.0
195.267654	13.0
199.140564	15.0
205.079727	11.0
225.548035	13.0
226.303467	13.0
240.136597	105.0
241.999634	13.0
250.377975	13.0
266.935883	13.0
282.139801	121.0
304.47464	13.0
307.962311	73.0
310.091003	13.0
316.160706	15.0
320.116211	13.0
376.964417	51.0
385.773102	13.0
387.490173	13.0
402.191833	164.0
408.036835	13.0
410.617035	13.0
420.195496	1191.174683
420.220306	170.0
435.488586	13.0
438.209595	338.0
503.83075	13.0
556.274719	13.0
608.552917	13.0
656.191711	13.0
670.088318	13.0
686.30127	13.0
700.528076	13.0
706.39325	13.0
713.339539	13.0
730.319092	13.0
751.281799	13.0
770.22052	13.0
786.732422	13.0
805.664307	13.0
808.895142	13.0
826.915588	13.0
901.925842	13.0
911.327148	13.0
911.934143	13.0
947.61084	13.0
960.252136	13.0
1011.814697	13.0
1022.212646	13.0
1146.492676	13.0
1148.173828	13.0
1170.634399	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212211
PEPMASS=371.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-difluorobenzoic-acid_2,3-dimethylbutyric-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)NCCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)O
INCHI=InChI=1S/C18H24F2N2O4/c1-10(2)11(3)16(23)21-6-4-5-15(18(25)26)22-17(24)12-7-13(19)9-14(20)8-12/h7-11,15H,4-6H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)/t11?,15-/m0/s1
INCHIAUX=OETKKFQOVABPPD-MHTVFEQDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212211
SCANS=728
100.112679	1322.081787
102.054817	14854.90625
112.112679	1366.526733
113.070198	573.482483
116.071121	7819.589844
116.079239	214.595139
126.009636	2247.375732
130.086197	6614.34082
136.047958	126.655724
144.101959	4371.007324
154.005722	188093.734375
154.019821	7004.177246
154.999802	98.860695
155.118408	3883.663818
155.43573	26.953566
156.002838	16000.712891
183.03241	4878.169434
211.063248	91259.96875
212.956436	49.716309
213.060287	9789.646484
213.178375	12.497734
213.605713	273.697083
213.623779	20.934881
225.080444	1663.381714
228.088776	2297.20752
325.141724	23676.371094
353.173401	728.551575
354.155182	2185.127441
370.90564	436.673309
371.135925	138.553238
371.1539	627.054321
371.184204	208820.796875
371.208191	4617.457031
372.375092	22.130238
373.553619	298.613251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212212
PEPMASS=241.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methyl-3-furoic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1occc1C(=O)NCCC[C@H](N)C(=O)O
INCHI=InChI=1S/C11H16N2O4/c1-7-8(4-6-17-7)10(14)13-5-2-3-9(12)11(15)16/h4,6,9H,2-3,5,12H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
INCHIAUX=AHGWSEVODGKANF-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212212
SCANS=729
102.127869	229.02417
126.090874	1306.118774
129.102814	224.470337
155.117279	32.505363
171.148102	326.712677
184.088745	783.973328
241.115906	2866.746094
242.113571	41.14426
470.923584	54.522758
967.742249	26.799334
1102.256836	64.664047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212213
PEPMASS=442.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,3-dimethylbutyric-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)C(=O)NCCC[C@H](NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O
INCHI=InChI=1S/C22H39N3O6/c1-14(2)15(3)18(26)23-11-7-10-17(20(28)29)24-19(27)16-9-8-12-25(13-16)21(30)31-22(4,5)6/h14-17H,7-13H2,1-6H3,(H,23,26)(H,24,27)(H,28,29)/t15?,16?,17-/m0/s1
INCHIAUX=TUXRXNRLQQHIDE-JCYILVPMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212213
SCANS=730
102.055557	186.229904
112.076256	651.085266
113.059624	1747.003296
113.071503	1162.539673
124.075378	152.812729
126.091881	251.975174
152.106506	818.001099
154.121597	122.055046
155.117584	7875.853027
156.10199	712.389465
166.123642	317.746368
170.117401	2496.272217
172.144547	1480.586914
184.133011	228.189224
199.144958	266.841339
201.159821	408.388733
266.186371	5689.15918
266.204437	117.690224
267.171478	247.212082
284.197388	2205.013184
293.185516	261.541687
312.198944	184.937943
313.213989	654.472229
314.207428	134.935242
330.239807	699.581238
330.251282	115.092285
360.229706	392.794922
378.237183	1392.445068
396.250519	532.438354
406.271179	1753.487427
424.28009	6420.568848
442.232635	113.443604
442.264648	70.129265
442.292023	4525.402344
444.961273	29.526175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212214
PEPMASS=493.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-nitrobenzoic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCC[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O)C1
INCHI=InChI=1S/C23H32N4O8/c1-23(2,3)35-22(32)26-13-5-6-16(14-26)19(28)24-12-4-7-18(21(30)31)25-20(29)15-8-10-17(11-9-15)27(33)34/h8-11,16,18H,4-7,12-14H2,1-3H3,(H,24,28)(H,25,29)(H,30,31)/t16?,18-/m0/s1
INCHIAUX=ZSLLWXJXNAJLBP-DAFXYXGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212214
SCANS=731
107.012764	51.490959
107.048874	33.353176
109.06517	168.606674
122.037521	40.195499
137.06105	45.167171
150.029465	58.574078
165.054886	2802.313232
279.13443	816.750549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212215
PEPMASS=447.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_1-adamantanecarboxylic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)N[C@@H](CCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
INCHI=InChI=1S/C24H31ClN2O4/c1-14-7-18(25)4-5-19(14)21(28)27-20(22(29)30)3-2-6-26-23(31)24-11-15-8-16(12-24)10-17(9-15)13-24/h4-5,7,15-17,20H,2-3,6,8-13H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t15?,16?,17?,20-,24?/m0/s1
INCHIAUX=OTJJUMBWDSUWIQ-ZDCBYCKXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212215
SCANS=732
102.055428	120.937309
110.096634	905.358887
116.072426	382.437653
128.070389	430.920074
142.086304	486.234802
144.103226	957.024963
153.101929	520.535339
182.118118	178.814377
199.145523	277.630615
225.122757	479.1586
227.177383	126.447449
271.16806	506.229279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212216
PEPMASS=464.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_2-(4-isobutylphenyl)propionic-acid_Ornithine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)N[C@@H](CCCNC(=O)c2cccnc2O)C(=O)O)cc1
INCHI=InChI=1S/C24H31N3O5/c1-15(2)14-17-8-10-18(11-9-17)16(3)21(28)27-20(24(31)32)7-5-13-26-23(30)19-6-4-12-25-22(19)29/h4,6,8-12,15-16,20H,5,7,13-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t16?,20-/m0/s1
INCHIAUX=IBHSUOYLGRLFNW-FZCLLLDFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212216
SCANS=733
153.010132	375.649689
155.005386	128.666946
155.119308	327.550446
170.118103	166.333893
326.145874	209.299698
466.2258	110.244553
483.184937	198.742706
485.16806	1371.477295
485.25174	73.955666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212217
PEPMASS=424.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)N[C@@H](CCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)O
INCHI=InChI=1S/C21H33N3O6/c1-5-6-11-17(25)23-16(19(27)28)10-7-12-22-18(26)15-9-8-13-24(14-15)20(29)30-21(2,3)4/h1,15-16H,6-14H2,2-4H3,(H,22,26)(H,23,25)(H,27,28)/t15?,16-/m0/s1
INCHIAUX=WSRLDMFTDNSJED-LYKKTTPLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212217
SCANS=734
105.044983	184.841171
115.054352	1693.280762
116.061676	54.686863
127.053558	1898.869141
127.061279	130.155197
127.070084	72.932098
128.062042	769.480408
129.070267	2071.901855
129.078293	44.828236
145.063995	131.975449
151.054642	1990.165161
151.068802	18.885719
152.062027	8065.411621
152.073868	95.755493
152.078354	26.386005
153.041718	19.891878
153.06279	1540.775269
153.06871	9641.570312
153.078598	45.56501
153.085312	535.499634
154.089645	30.548016
154.938904	12.480306
155.062134	277.398254
155.085663	27454.822266
155.094986	13.58263
155.102264	27.660397
155.114563	20.913954
156.106262	21.329964
156.254181	10.855236
169.063599	62.256859
169.080124	882.145569
181.064941	3880.980713
181.073776	139.630081
199.074997	1342.259399
203.768311	120.344887
268.724823	88.518738
555.460083	16.146929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212218
PEPMASS=498.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_indole-3-butyric-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
INCHI=InChI=1S/C30H31N3O4/c34-28(14-6-10-24-20-32-26-12-5-4-11-25(24)26)31-19-7-13-27(30(36)37)33-29(35)23-17-15-22(16-18-23)21-8-2-1-3-9-21/h1-5,8-9,11-12,15-18,20,27,32H,6-7,10,13-14,19H2,(H,31,34)(H,33,35)(H,36,37)/t27-/m0/s1
INCHIAUX=OQQICPRKQMXDGG-MHZLTWQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212218
SCANS=735
102.126831	85.0
130.085876	118.0
145.040009	141.0
150.030365	13.0
154.004456	213.0
154.013626	72.0
155.119232	588.478271
161.072617	80.0
165.054947	6217.566895
165.952744	12.0
166.072144	33.0
177.056137	99.0
177.110474	113.0
178.085831	100.0
186.111542	123.0
192.104828	155.0
200.219177	14.0
201.156342	151.0
213.059433	58.0
222.111908	1099.0
223.0242	38.0
232.785172	95.0
270.191772	106.0
289.163391	97.0
299.181183	83.0
307.130493	84.0
308.875275	14.0
312.093811	55.0
345.187988	130.0
345.199646	66.0
352.176666	37.0
354.154205	88.0
364.220825	93.0
379.680176	59.0
430.260284	41.0
436.994263	57.0
437.033691	78.0
447.892731	101.0
451.980438	66.0
453.204224	104.385971
453.219238	213.614029
460.201477	76.0
462.224518	367.0
465.177795	68.0
465.19812	88.0
471.230377	84.0
473.151825	86.0
476.26239	58.0
477.15741	70.0
484.105835	57.0
489.197815	168.0
489.355316	84.0
490.231262	73.0
504.271515	55.0
506.227295	127.0
508.296661	31.0
518.227478	43.0
519.261292	298.0
519.315002	77.0
523.291809	45.0
527.254944	85.0
531.243958	85.0
531.94281	12.0
532.312378	84.0
533.283936	51.0
534.148682	178.0
534.217163	67.568184
534.240662	340.0
535.131653	48.0
535.194763	193.0
535.232483	4142.977051
535.382385	46.0
536.270996	33.192307
536.276245	46.0
536.862488	43.0
537.295593	58.0
537.459473	21.0
537.492249	23.0
538.202515	101.0
538.308167	88.0
539.135681	13.0
539.690125	21.0
540.241211	69.0
541.263855	67.0
543.194885	43.0
548.283813	54.0
549.233032	77.0
552.240662	69.0
554.150513	48.0
556.148804	51.0
556.233948	96.0
557.214966	510.0
558.239746	112.0
559.119568	30.0
559.212585	234.769226
565.185608	28.0
571.349976	21.0
572.133118	49.0
573.181763	78.0
574.204956	43.0
574.250122	71.0
601.179077	46.0
613.109985	60.0
621.170837	77.0
622.204651	98.0
623.148376	111.0
943.809692	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212219
PEPMASS=426.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-heptynoic-acid_indole-3-butyric-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NCCC[C@H](NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C24H31N3O4/c1-2-3-4-5-14-22(28)25-16-9-13-21(24(30)31)27-23(29)15-8-10-18-17-26-20-12-7-6-11-19(18)20/h1,6-7,11-12,17,21,26H,3-5,8-10,13-16H2,(H,25,28)(H,27,29)(H,30,31)/t21-/m0/s1
INCHIAUX=RYZPILYIQUSTKP-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212219
SCANS=736
101.071335	934.0
102.05471	6897.202637
102.064941	41.0
105.031136	132.0
107.236488	69.0
110.095016	124.0
112.109711	96.0
112.1147	96.0
113.072601	339.0
119.048668	121.0
121.028137	869.838257
121.039619	103.0
121.06208	145.0
128.062439	119.0
128.069992	683.0
128.817139	81.0
130.085663	3517.0
130.193375	45.0
131.08197	84.0
132.043976	203.0
134.770447	69.0
138.114822	117.0
141.77121	80.0
146.04422	229.0
151.973831	84.0
153.028946	105.0
153.999985	101.0
155.117325	1003.0
155.12468	102.0
157.480988	53.0
161.651184	147.0
163.742645	79.0
163.991943	37.0
164.034409	21817.478516
164.048584	434.75
164.642242	101.0
164.80954	47.0
165.295837	73.0
166.161453	51.0
166.173355	39.0
176.03363	1307.021484
176.046082	104.0
176.054413	119.0
176.970459	88.0
198.123535	1224.332642
217.875397	113.0
218.081543	11743.481445
218.093369	91.0
218.103577	174.0
218.130478	34.0
219.056992	37.0
219.594284	42.0
220.083313	95.0
220.321045	34.0
235.108139	90.0
247.106903	209.0
247.112152	108.0
261.160492	102.0
268.220428	88.0
278.403503	80.0
299.860718	46.0
299.871613	41.0
299.920563	38.0
300.135132	8604.469727
300.173553	84.0
300.590027	47.0
300.925049	56.0
301.153259	136.0
301.181213	46.0
301.737518	35.0
309.781311	99.0
316.169067	67.0
318.145996	2988.283203
318.161072	109.0
319.126801	179.0
321.45517	52.0
321.488953	42.0
341.196045	64.0
344.124786	4767.487305
344.155304	290.0
345.118378	105.385536
345.144196	102.0
346.176025	168.0
346.18103	231.0
346.192505	53.0
346.212952	94.0
347.163574	502.0
348.677948	42.0
359.414001	139.0
362.13623	140.0
379.316071	54.0
385.236511	74.0
388.699921	109.0
388.768066	71.0
389.849579	39.0
390.16571	30059.509766
390.184143	475.611938
390.240417	40.0
390.348999	117.0
390.376923	93.0
390.892212	34.0
391.02887	52.0
391.386108	46.0
391.460693	37.0
391.510406	33.0
391.659576	50.0
391.802582	51.0
392.28772	44.0
392.975494	42.0
394.758392	53.0
420.249268	86.0
435.301758	120.0
436.20752	1758.782104
437.230682	119.0
579.527527	105.0
635.39801	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212220
PEPMASS=492.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_Ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCC[C@H](NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)C(=O)O)c(C)c1
INCHI=InChI=1S/C25H37N3O7/c1-16-14-18(34-5)10-11-19(16)22(30)26-12-6-9-20(23(31)32)27-21(29)17-8-7-13-28(15-17)24(33)35-25(2,3)4/h10-11,14,17,20H,6-9,12-13,15H2,1-5H3,(H,26,30)(H,27,29)(H,31,32)/t17?,20-/m0/s1
INCHIAUX=UWUXLMKMUNBSDQ-OZBJMMHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212220
SCANS=737
102.053833	76.440414
144.100662	72.829529
151.021118	40713.925781
151.03595	466.75415
151.044189	92.443542
151.82753	23.610886
151.976578	58.979042
151.989639	26.094151
153.017136	414.592133
198.124496	899.076294
199.10553	408.736969
208.079514	4317.075684
224.102859	642.104248
226.155151	171.511963
227.137955	291.704102
270.145416	3934.791992
273.182343	581.578674
316.186432	627.789795
348.137268	1870.303223
350.134369	87.842041
394.180084	15062.763672
394.202332	204.533417
395.331482	21.325304
396.19696	85.003128
440.221008	6105.951172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212221
PEPMASS=337.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=salicylic-acid_4-ethynyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1ccc(C(=O)NCCCCNC(=O)c2ccccc2O)cc1
INCHI=InChI=1S/C20H20N2O3/c1-2-15-9-11-16(12-10-15)19(24)21-13-5-6-14-22-20(25)17-7-3-4-8-18(17)23/h1,3-4,7-12,23H,5-6,13-14H2,(H,21,24)(H,22,25)
INCHIAUX=IZVGSDLSTFBXCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212221
SCANS=738
100.112206	94.885139
102.056526	120.376335
112.038712	33.584919
114.090714	29.753805
116.063293	33.081474
116.070984	505.159668
117.007851	14.065713
141.020477	42.218964
142.086777	35.735306
144.102097	396.920227
150.090164	180.069168
169.018188	81.429298
193.093781	57.869114
193.099106	84.704117
194.081528	81.479187
212.093933	61.404282
230.099487	28.659468
237.08699	223.637726
237.097092	37.043755
239.139404	710.029114
240.150436	41.007523
245.140396	35.938721
255.096939	30.972603
273.105469	104.307442
283.127808	184.049194
291.11496	48.260384
301.137299	144.212814
301.141663	71.016235
319.143311	33.627964
319.15036	163.326447
337.030304	105.712036
337.159546	1760.022217
337.173279	134.368942
338.215607	11.333009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212222
PEPMASS=278.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_cyclopropanecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)C1CC1)c1cccnc1O
INCHI=InChI=1S/C14H19N3O3/c18-12(10-5-6-10)15-7-1-2-8-16-13(19)11-4-3-9-17-14(11)20/h3-4,9-10H,1-2,5-8H2,(H,15,18)(H,16,19)(H,17,20)
INCHIAUX=MOQHMQOCQBFNCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212222
SCANS=739
121.029076	186.29335
121.043678	50.548565
122.023537	1599.657471
140.107239	546.814514
144.102554	157.373047
157.133499	1188.025391
193.099365	162.823639
195.116516	76.485649
210.126755	223.802292
231.094803	191.025375
278.150635	255.803986
278.184265	65.548325
279.094452	151.540375
279.109406	501.762634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212223
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212223
SCANS=740
108.043915	15022.763672
126.010162	114.498428
126.054543	4473.297363
128.025757	641.919373
136.03923	38110.253906
154.006271	2394.076904
154.049072	68.048264
171.966217	48.056976
172.016144	31048.896484
172.035446	1462.835815
173.372925	20.494581
658.721069	67.972214
740.558777	190.286453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212224
PEPMASS=343.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_6-heptynoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)NCCCCNC(=O)CCc1ccc(C)cc1
INCHI=InChI=1S/C21H30N2O2/c1-3-4-5-6-9-20(24)22-16-7-8-17-23-21(25)15-14-19-12-10-18(2)11-13-19/h1,10-13H,4-9,14-17H2,2H3,(H,22,24)(H,23,25)
INCHIAUX=IDCFGQVMMRXFIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212224
SCANS=741
102.127243	1361.261841
102.137192	79.378563
135.045227	609.018372
140.107239	95.187775
157.133713	367.072906
161.128601	216.976151
183.112473	482.989594
184.101013	84.642273
192.104477	146.026871
297.19397	368.784912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212225
PEPMASS=447.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurbiprofen_3,5-dimethyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)NCCCCNC(=O)C(C)c2ccc(-c3ccccc3)c(F)c2)c1
INCHI=InChI=1S/C28H31FN2O2/c1-19-15-20(2)17-24(16-19)28(33)31-14-8-7-13-30-27(32)21(3)23-11-12-25(26(29)18-23)22-9-5-4-6-10-22/h4-6,9-12,15-18,21H,7-8,13-14H2,1-3H3,(H,30,32)(H,31,33)
INCHIAUX=ZMUIMBBBYOPKFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212225
SCANS=742
102.057068	119.0
115.086456	290.0
116.070396	130.0
119.060715	101.0
144.101639	497.0
145.040359	1551.194702
147.417862	14.0
156.012115	127.0
161.128784	407.0
162.066849	71.0
205.111176	41.0
212.138809	172.0
214.987152	79.0
216.112411	120.0
233.137894	643.0
237.662872	39.0
255.0242	107.0
255.117004	100.0
255.130768	3970.565186
255.144592	95.0
257.306671	34.0
259.121643	249.0
261.127472	67.0
265.150299	58.0
373.195496	272.067108
388.186218	78.0
401.205566	537.0
401.225555	11.0
404.131378	11.0
447.23819	62.0
447.251495	126.0
448.27179	84.0
459.258575	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212226
PEPMASS=437.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid_3-(1H-tetrazol-1-yl)benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)ccc1O
INCHI=InChI=1S/C22H24N6O4/c1-32-20-13-16(7-9-19(20)29)8-10-21(30)23-11-2-3-12-24-22(31)17-5-4-6-18(14-17)28-15-25-26-27-28/h4-10,13-15,29H,2-3,11-12H2,1H3,(H,23,30)(H,24,31)
INCHIAUX=BJTQASHJMLVPAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212226
SCANS=743
102.128479	81.0
117.033585	686.0
117.664703	22.0
120.063644	109.0
120.075691	34.0
123.091827	816.0
124.965744	28.0
141.722641	11.0
145.028427	5338.523926
145.038696	685.742065
145.045166	180.556839
146.407013	39.0
146.732162	47.0
149.058792	803.0
150.548325	47.0
152.96875	11.0
177.054825	15844.679688
177.179474	25.0
177.576904	11.0
177.805099	26.0
177.993637	25.0
178.117294	13.0
178.146637	14.0
179.492889	26.0
179.604416	57.0
179.81076	38.0
181.387421	25.0
202.425323	11.0
216.113129	337.0
233.13829	912.79425
235.043076	11.0
241.181778	34.0
248.131393	112.0
261.1427	100.0
282.628021	11.0
297.445099	12.0
306.9021	11.0
346.771454	11.0
363.510895	11.0
367.176361	81.0
375.173615	11.0
386.452179	11.0
390.203308	11.0
403.074371	52.0
409.187225	208.0
418.104553	116.0
425.633728	11.0
436.20874	184.0
436.246094	167.0
438.16394	111.0
438.252716	53.0
438.79538	56.0
439.881744	47.0
454.90686	11.0
471.496338	11.0
481.066132	11.0
531.167786	11.0
688.162842	11.0
695.516113	11.0
722.682983	11.0
736.887756	11.0
754.557495	11.0
884.745483	11.0
941.249939	11.0
982.160583	11.0
983.0271	11.0
1033.775269	11.0
1036.766846	11.0
1062.656982	12.0
1144.303711	11.0
1193.704346	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212227
PEPMASS=406.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-pyridazinecarboxylic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNC(=O)c2cccnn2)C1
INCHI=InChI=1S/C20H31N5O4/c1-20(2,3)29-19(28)25-13-7-8-15(14-25)17(26)21-10-4-5-11-22-18(27)16-9-6-12-23-24-16/h6,9,12,15H,4-5,7-8,10-11,13-14H2,1-3H3,(H,21,26)(H,22,27)
INCHIAUX=JOZPZMCHZZEIMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212227
SCANS=744
112.076508	789.402161
113.106422	81.33992
195.12471	779.450012
306.192139	5412.25293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212228
PEPMASS=382.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-nicotinic-acid_4-trifluoromethyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1cccnc1O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C18H18F3N3O3/c19-18(20,21)13-7-5-12(6-8-13)15(25)22-9-1-2-10-23-16(26)14-4-3-11-24-17(14)27/h3-8,11H,1-2,9-10H2,(H,22,25)(H,23,26)(H,24,27)
INCHIAUX=ZYIBUBAEAZUDAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212228
SCANS=745
122.061295	105.0
124.049187	239.0
130.062637	89.0
143.508209	11.0
178.096924	251.0
186.093781	510.906158
194.171829	11.0
195.124374	516.0
195.825485	51.0
196.342316	44.0
201.073441	95.0
240.682022	11.0
242.576523	11.0
248.680923	11.0
291.140442	126.0
317.113739	67.0
320.973877	69.0
379.129639	76.0
379.166321	78.0
380.212982	150.0
382.138672	68.0
427.16449	11.0
479.083984	11.0
523.651001	11.0
587.856323	11.0
687.981567	11.0
725.235352	11.0
845.09845	11.0
848.224365	11.0
849.908508	11.0
982.052307	11.0
1105.137939	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212229
PEPMASS=441.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_2-iodobenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCNC(=O)c2ccccc2I)nn1C
INCHI=InChI=1S/C17H21IN4O2/c1-12-11-15(21-22(12)2)17(24)20-10-6-5-9-19-16(23)13-7-3-4-8-14(13)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,24)
INCHIAUX=ANKRWTKMPBHZCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212229
SCANS=746
123.055862	1400.988892
194.129669	445.094818
230.928986	448.128662
302.003967	1163.036133
441.079193	1215.551514
442.096741	98.01976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212230
PEPMASS=278.951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212230
SCANS=747
105.03318	5532.323242
107.048943	569.627136
108.057556	1926.820312
109.029884	173.910324
122.036644	3936.145752
124.050911	121.089592
135.044296	4103.514648
135.054398	342.669037
137.022827	143.472443
151.038055	407.101685
152.046936	20900.386719
152.059799	66.224205
153.014786	128.907623
202.934006	296.423492
217.922546	612.614807
219.93837	459.976318
232.946228	999.796448
260.940582	4545.135254
260.953247	49.119728
278.951996	508.299255
486.607452	296.185822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212231
PEPMASS=204.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212231
SCANS=748
101.537308	13.0
103.060707	83.0
103.925102	665.0
104.051628	100.0
105.069824	109.0
105.08754	13.0
110.993385	91.0
115.054436	147.0
116.522621	43.0
116.945152	61.0
117.056335	1960.0
117.071732	430.0
117.940857	22.0
118.053459	15.0
128.049759	239.0
128.058929	62.0
130.065796	21764.074219
130.828598	57.0
131.017288	24.0
131.083817	111.0
131.605804	32.0
134.067612	164.0
135.12262	665.0
141.068985	49.0
142.063126	110.0
142.903015	46.0
143.07254	283.0
143.080276	245.0
144.08075	7808.334473
150.739166	665.0
153.731155	13.0
156.335968	665.0
156.414536	665.0
157.098877	99.0
158.09819	478.0
158.857788	69.0
159.470062	665.0
162.539062	665.0
165.782867	13.0
165.823318	13.0
167.071503	64.0
167.26442	21.0
168.078903	1059.966064
168.092148	135.0
169.222137	665.0
175.406937	665.0
176.306686	665.0
181.541855	665.0
183.825989	665.0
186.09198	3750.162354
186.102966	108.0
186.752731	34.0
187.111343	13.0
204.102356	4481.0
204.670547	13.0
206.384018	34.0
221.368973	13.0
225.067062	13.0
239.55278	665.0
244.714264	665.0
285.773529	665.0
290.122986	665.0
315.256561	665.0
326.70282	665.0
376.135559	665.0
389.421875	665.0
391.905304	665.0
392.216278	665.0
414.752106	732.0
433.615906	13.0
448.458008	665.0
469.996979	665.0
497.168732	665.0
500.536316	665.0
504.76178	665.0
506.202454	13.0
579.523682	665.0
592.863037	665.0
603.866089	665.0
637.054138	665.0
642.154297	665.0
653.651733	13.0
672.514038	665.0
678.555542	665.0
689.03656	665.0
691.115967	665.0
697.754639	665.0
701.077515	665.0
704.975342	13.0
724.305176	665.0
754.057129	13.0
762.360291	13.0
793.761597	13.0
836.500305	665.0
938.996216	665.0
946.248535	13.0
954.634827	665.0
1043.25	665.0
1132.666382	665.0
1146.685181	665.0
1162.096191	665.0
1167.735474	665.0
1184.735229	665.0
1188.219116	665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212232
PEPMASS=372.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thianaphthene-2-carboxylic-acid_2-fluoronicotinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1cccnc1F)c1cc2ccccc2s1
INCHI=InChI=1S/C19H18FN3O2S/c20-17-14(7-5-11-21-17)18(24)22-9-3-4-10-23-19(25)16-12-13-6-1-2-8-15(13)26-16/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,24)(H,23,25)
INCHIAUX=GRXYFOMSALJOGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212232
SCANS=749
102.063416	112.0
106.497803	103.0
120.974014	84.0
129.068649	78.0
138.981888	41.0
141.065247	96.0
143.119003	51.0
144.601547	13.0
146.945312	13.0
147.372086	13.0
153.994171	76.0
154.839233	15.0
171.023056	231.0
178.771866	147.0
179.032364	114.0
185.005081	3279.26416
186.015137	366.0
187.022385	952.0
189.03627	205.0
200.365845	12.0
203.014633	228.0
203.988052	63.0
211.005707	115.0
211.60614	107.0
212.010727	124.0
212.882904	88.0
212.999863	23651.617188
213.008591	1001.164612
213.061691	29.0
213.800003	42.0
213.906815	42.0
214.023331	55.0
214.101471	12.0
214.175003	16.0
214.195694	30.0
214.421021	29.0
214.494614	62.0
214.639557	12.0
214.745422	36.0
214.777634	14.0
215.095398	32.0
215.477936	11.0
215.607056	46.0
256.005829	13.0
261.033569	211.0
279.048492	91.0
287.091949	169.0
299.110565	108.0
306.200867	36.0
307.074554	175.0
307.68399	67.0
315.066956	47.0
316.831299	13.0
323.791046	13.0
327.078461	8384.932617
327.100372	60.0
327.114594	101.0
327.356079	31.0
328.032745	16.0
328.875275	56.0
337.84494	15.0
339.113434	155.0
343.171753	60.0
344.622192	12.0
355.088898	124.0
355.109619	79.0
372.113129	1043.680054
373.121002	4552.146484
373.147247	84.0
373.19278	79.0
375.073242	96.0
393.635925	12.0
403.216248	12.0
411.164703	13.0
416.468323	13.0
434.466644	13.0
453.380615	13.0
464.321167	12.0
464.443024	11.0
468.173706	13.0
525.265991	13.0
526.515747	13.0
561.234497	12.0
573.625366	13.0
573.926331	13.0
616.40448	12.0
712.132629	12.0
730.048096	13.0
738.867249	13.0
785.992798	12.0
799.0271	12.0
827.494141	13.0
846.084961	12.0
913.035339	13.0
970.500427	12.0
1007.643127	13.0
1034.684326	13.0
1093.930542	12.0
1118.208496	13.0
1151.519287	13.0
1163.488647	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212233
PEPMASS=395.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-phenylacetic-acid_4-trifluoromethyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C20H21F3N2O3/c21-20(22,23)16-7-5-15(6-8-16)19(28)25-12-2-1-11-24-18(27)13-14-3-9-17(26)10-4-14/h3-10,26H,1-2,11-13H2,(H,24,27)(H,25,28)
INCHIAUX=IHLDAOHAHLMESF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212233
SCANS=750
135.044464	1197.753784
294.179169	12026.780273
338.167847	4263.016113
394.231354	11978.419922
396.178467	126.722122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212235
PEPMASS=437.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_2-iodo-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCNC(=O)c2ccccc2I)cc1
INCHI=InChI=1S/C19H21IN2O2/c1-14-8-10-15(11-9-14)18(23)21-12-4-5-13-22-19(24)16-6-2-3-7-17(16)20/h2-3,6-11H,4-5,12-13H2,1H3,(H,21,23)(H,22,24)
INCHIAUX=BGLVLZFWIOGRFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212235
SCANS=752
117.069176	104.0
117.870934	11.0
118.98703	24.0
119.049393	4195.932129
119.05809	262.221161
120.103226	28.0
120.613251	52.0
120.884209	107.0
121.409729	48.0
122.012711	12.0
137.278137	12.0
152.665863	12.0
153.038696	75.0
159.398666	12.0
160.304153	12.0
167.059311	128.0
175.032715	97.0
177.056137	116.0
180.98996	155.0
189.140579	144.0
190.122375	857.0
218.425125	12.0
230.930817	335.126312
237.566025	12.0
243.036621	12.0
250.030106	12.0
250.803055	70.0
252.050735	12.0
252.699448	13.0
264.981537	23.0
275.077454	13.0
290.454803	12.0
302.004242	479.0
313.95282	11.0
321.455231	12.0
331.26358	12.0
377.855469	12.0
392.110535	75.0
419.933868	113.0
420.071228	138.0
437.027161	68.0
437.07196	2160.809814
437.247192	105.0
440.237579	59.0
453.113129	12.0
487.994263	12.0
605.209961	12.0
640.960815	12.0
754.186523	12.0
784.390869	12.0
836.191406	13.0
840.70282	12.0
866.80481	12.0
914.59259	12.0
982.259033	12.0
1025.731445	13.0
1028.429321	12.0
1035.14917	12.0
1050.323486	12.0
1059.485107	12.0
1067.434082	11.0
1091.251709	12.0
1103.342651	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212236
PEPMASS=413.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thianaphthene-2-carboxylic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc3ccccc3s2)c1
INCHI=InChI=1S/C22H24N2O4S/c1-27-16-9-10-18(28-2)17(14-16)21(25)23-11-5-6-12-24-22(26)20-13-15-7-3-4-8-19(15)29-20/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,23,25)(H,24,26)
INCHIAUX=OFFNAZSBWOQRNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212236
SCANS=753
129.102554	206.0
136.271576	13.0
152.871643	99.0
153.034195	5963.154297
153.676636	52.0
154.040939	13.0
154.651672	44.0
163.0681	13.0
164.016129	13.0
173.020905	81.0
213.206146	147.0
218.239471	13.0
243.112534	150.0
244.097519	518.0
245.865448	16.0
248.958405	13.0
280.761719	13.0
293.837219	13.0
298.005096	160.0
300.443024	13.0
326.9953	170.0
330.912079	155.0
337.660187	13.0
343.063782	102.0
353.011353	125.0
356.763031	18.0
382.227692	13.0
383.727631	13.0
413.149445	1791.897949
413.168793	321.0
414.103821	346.0
414.114685	154.0
414.745728	39.0
432.047485	13.0
432.569977	13.0
434.073883	13.0
460.956512	13.0
464.856049	31.0
467.38562	13.0
526.169861	13.0
611.765198	13.0
626.317261	13.0
633.44397	13.0
771.127441	13.0
782.228149	13.0
807.145386	13.0
875.519775	13.0
888.37439	13.0
913.490967	13.0
916.707458	106.0
944.66449	13.0
947.215027	13.0
1043.331177	15.0
1087.415771	13.0
1143.453735	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212237
PEPMASS=217.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1ccc(c(F)c1)c2ccccc2
INCHI=InChI=1S/C13H9FO2/c14-12-8-10(13(15)16)6-7-11(12)9-4-2-1-3-5-9/h1-8H,(H,15,16)
INCHIAUX=PFKITESTTSWHMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212237
SCANS=754
127.053101	1596.637207
127.05706	49.956367
145.046188	47.014297
151.053268	980.38916
151.062042	48.785851
152.061905	12073.214844
152.077026	176.322388
153.077271	195.498077
154.50415	12.674691
169.066071	56.443058
170.052551	393.233154
173.076294	652.546448
179.062256	64.963867
199.056473	975.801697
217.064911	269.433746
274.981079	296.601501
1060.200928	89.403435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212238
PEPMASS=426.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromobenzoic-acid_quinaldic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccccc1Br)c1ccc2ccccc2n1
INCHI=InChI=1S/C21H20BrN3O2/c22-17-9-3-2-8-16(17)20(26)23-13-5-6-14-24-21(27)19-12-11-15-7-1-4-10-18(15)25-19/h1-4,7-12H,5-6,13-14H2,(H,23,26)(H,24,27)
INCHIAUX=OCMZWKMIJRNWCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212238
SCANS=755
128.048767	370.0354
146.06073	146.84848
182.943527	1973.275513
182.951172	201.247452
182.9608	56.811642
184.943954	341.430725
184.954926	20.66186
185.072067	69.61718
226.131714	134.198059
227.119278	721.62146
253.154053	94.373512
254.018402	293.873291
256.016754	38.639145
426.081024	3692.133057
428.079987	1765.381104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212239
PEPMASS=366.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_fluorobenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccccc1F)c1ccc2ccccc2n1
INCHI=InChI=1S/C21H20FN3O2/c22-17-9-3-2-8-16(17)20(26)23-13-5-6-14-24-21(27)19-12-11-15-7-1-4-10-18(15)25-19/h1-4,7-12H,5-6,13-14H2,(H,23,26)(H,24,27)
INCHIAUX=ANTLSJCOEMTOBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212239
SCANS=756
123.02433	4488.779297
123.038422	172.0
124.366005	11.0
124.569267	41.0
125.108002	11.0
128.049377	957.0
128.249176	52.0
146.057953	142.0
146.063019	108.0
152.041641	85.0
156.043503	86.0
156.059189	62.0
194.096375	729.0
209.109558	112.0
226.133591	388.0
227.117371	329.0
235.582748	12.0
241.101303	12.0
300.791595	12.0
323.451996	12.0
329.32547	12.0
334.389618	12.0
345.18222	12.0
360.212524	12.0
365.177734	50.0
366.135773	32.0
366.161163	6010.16748
367.025879	60.0
367.147736	159.018524
367.218475	101.0
370.321991	25.0
384.943848	58.0
388.127411	12.0
435.737762	12.0
470.378418	12.0
588.267639	12.0
595.1521	11.0
627.670105	12.0
723.595215	12.0
817.225281	12.0
867.15625	12.0
905.87384	12.0
964.520874	12.0
1037.373779	12.0
1126.121338	12.0
1164.474609	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212240
PEPMASS=455.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)N1CCCC(C(=O)NCCCCNC(=O)c2ccc3ccccc3n2)C1
INCHI=InChI=1S/C25H34N4O4/c1-25(2,3)33-24(32)29-16-8-10-19(17-29)22(30)26-14-6-7-15-27-23(31)21-13-12-18-9-4-5-11-20(18)28-21/h4-5,9,11-13,19H,6-8,10,14-17H2,1-3H3,(H,26,30)(H,27,31)
INCHIAUX=MUMZMLRTLBVFBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212240
SCANS=757
111.097649	95.0
112.074844	130.0
135.722107	11.0
177.269379	114.0
199.894821	12.0
228.121582	88.0
244.144592	140.0
244.151947	114.0
257.145447	93.0
288.221375	11.0
327.18277	56.0
335.712067	11.0
355.213318	1631.819214
356.988525	11.0
372.355835	11.0
397.201233	212.0
401.187775	11.0
455.261993	73.0
480.033234	11.0
480.955902	11.0
501.605072	11.0
632.843262	11.0
643.396606	11.0
673.45929	11.0
800.483948	11.0
929.529419	11.0
968.524719	11.0
1013.034729	11.0
1145.664185	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212241
PEPMASS=416.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethyl-benzoic-acid_quinaldic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C22H20F3N3O2/c23-22(24,25)17-10-7-16(8-11-17)20(29)26-13-3-4-14-27-21(30)19-12-9-15-5-1-2-6-18(15)28-19/h1-2,5-12H,3-4,13-14H2,(H,26,29)(H,27,30)
INCHIAUX=CTQZAVUXHBIRFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212241
SCANS=758
119.086029	1374.320435
128.049698	14276.378906
128.059753	191.624863
146.060226	3749.794678
146.071854	125.980965
155.06041	1665.533203
156.054672	110.880722
171.02832	99.203979
173.020691	16367.317383
173.033966	335.656647
173.045456	123.608452
173.069153	196.287811
174.056	382.60321
185.072739	687.64563
190.046921	546.088074
190.061203	109.815056
202.049622	632.848206
209.106583	159.94725
226.135132	1223.372437
227.118088	2738.187988
244.094711	4716.173828
398.147705	1353.489746
415.301758	561.883667
416.157715	49672.078125
416.180084	393.545807
416.345551	49.609325
416.750427	17.949005
417.863739	19.949005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212242
PEPMASS=183.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_putrescine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCN
INCHI=InChI=1S/C10H20N2O2/c1-9(13)5-4-6-10(14)12-8-3-2-7-11/h2-8,11H2,1H3,(H,12,14)
INCHIAUX=CEUMJLFIASOTKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212242
SCANS=759
108.777382	103.417
112.075714	387.690582
113.059731	12737.396484
113.067223	814.758118
124.111359	20.986898
126.090813	2105.060059
142.085602	46.447308
165.139191	240.98848
166.122726	383.530701
183.148666	1503.124878
184.098633	37.80582
184.133347	10494.660156
184.156464	39.642715
201.159439	584.656189
544.469299	189.525787
546.567566	135.919403
957.704163	86.639503
1131.207886	86.780212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212243
PEPMASS=295.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_4-acetyl-butyric-acid_putrescine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)CCCC(C)=O
INCHI=InChI=1S/C16H28N2O4/c1-13(19)7-5-9-15(21)17-11-3-4-12-18-16(22)10-6-8-14(2)20/h3-12H2,1-2H3,(H,17,21)(H,18,22)
INCHIAUX=MQTYSVKODZWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212243
SCANS=760
102.055214	4572.79834
102.066193	223.0
102.069008	130.0
102.128723	555.0
112.112564	614.0
113.071564	598.0
114.042068	27.0
116.06871	95.0
130.051895	29.0
130.086182	2189.87207
130.102051	22.0
131.224106	24.0
133.844025	12.0
140.104355	86.0
145.036255	91.0
155.118668	2275.0
156.984711	27.0
157.102814	117.0
157.169754	15.0
158.084732	123.0
162.084839	69.0
162.112839	29.0
165.05365	98.0
172.113098	116.0
172.141953	47.0
173.126282	61.0
174.076126	73.0
183.113098	283.0
197.22139	56.0
201.160095	1129.994751
202.186295	24.0
204.044128	126.0
206.079529	113.0
207.120239	79.0
229.155991	204.0
255.181274	528.0
255.192261	41.0
256.408051	62.0
283.170807	142.472931
283.179352	218.527069
283.18808	22.0
292.535645	11.0
295.789642	64.0
301.219391	27.0
301.22757	135.0
304.145874	82.0
312.190948	84.0
329.220154	1256.561279
331.786896	11.0
342.243378	212.0
347.26297	102.0
347.954041	12.0
357.217133	88.301208
357.249725	123.0
358.461914	17.0
374.206848	116.0
374.240265	122.0
374.291931	73.0
375.064117	62.0
375.176666	24.0
375.188843	80.0
375.259705	11197.864258
375.286194	11.0
375.315369	153.0
375.885803	79.0
376.336609	60.0
376.364044	25.0
376.485931	53.0
376.635254	13.0
377.501404	11.0
377.834106	42.0
378.955353	23.0
379.447754	62.0
582.707764	131.0
984.662598	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212245
PEPMASS=317.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_pyrimidine-2-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCNC(=O)c2ncccn2)nn1C
INCHI=InChI=1S/C15H20N6O2/c1-11-10-12(20-21(11)2)14(22)18-6-3-4-7-19-15(23)13-16-8-5-9-17-13/h5,8-10H,3-4,6-7H2,1-2H3,(H,18,22)(H,19,23)
INCHIAUX=BVMLENSZVLDTFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212245
SCANS=762
111.041374	82.0
114.243423	11.0
117.033493	102.0
118.757576	94.0
121.028641	6251.0
121.050041	55.0
121.091515	45.0
121.131264	24.0
121.683311	43.0
121.749153	11.0
123.055428	2436.575439
124.022621	520.0
124.028198	47.0
124.09642	70.0
128.188705	15.0
148.319305	11.0
164.338104	11.0
192.102692	721.551697
194.099609	83.0
194.130249	163.0
194.679901	11.0
195.093445	761.833313
212.116913	265.0
221.584	11.0
241.084229	115.0
263.184723	85.0
278.062897	11.0
316.157928	81.0
331.174988	103.0
331.186401	140.0
332.139099	578.277039
332.147125	480.33963
332.164642	117.0
333.402374	11.0
334.168274	833.319336
334.176086	140.961792
334.202972	94.0
428.593964	11.0
571.010254	11.0
606.539856	11.0
677.950195	11.0
686.515747	11.0
732.035461	12.0
773.624756	11.0
873.123474	11.0
935.687927	11.0
963.038635	11.0
1034.401489	11.0
1088.037354	11.0
1136.877686	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212246
PEPMASS=373.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_3-(1H-tetrazol-1-yl)benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C18H24N6O3/c1-14(25)6-4-9-17(26)19-10-2-3-11-20-18(27)15-7-5-8-16(12-15)24-13-21-22-23-24/h5,7-8,12-13H,2-4,6,9-11H2,1H3,(H,19,26)(H,20,27)
INCHIAUX=OBEYGAYKZAXDIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212246
SCANS=763
102.128395	613.0
107.047966	131.0
108.092117	102.0
123.029716	93.0
135.045258	970.0
163.646225	11.0
205.106674	100.0
316.118835	73.0
317.147308	303.0
319.596588	54.0
340.419098	61.0
864.993164	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212247
PEPMASS=334.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_6-fluoronicotinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCNC(=O)c2ccc(F)nc2)nn1C
INCHI=InChI=1S/C16H20FN5O2/c1-11-9-13(21-22(11)2)16(24)19-8-4-3-7-18-15(23)12-5-6-14(17)20-10-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,23)(H,19,24)
INCHIAUX=KSLFGUMQEVSGHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212247
SCANS=764
100.112473	66.750854
107.050453	71.723969
117.046371	243.69104
121.028534	4232.842773
121.039963	127.946106
122.023125	85.371979
122.070602	764.250061
123.055656	6771.883301
141.06636	95.682137
145.040146	470.908783
150.057373	70.533768
191.117508	147.578369
192.101929	1992.262451
193.144501	885.0495
194.129501	2007.031372
217.11644	311.867523
233.138031	113.730942
234.143951	366.002075
284.201965	186.726929
313.165833	363.213593
315.19223	243.327454
330.153229	70.50914
331.176605	2638.678711
332.132599	114.536362
332.813538	14.132869
333.203552	708.406372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212248
PEPMASS=343.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_3,3-dimethyl-acrylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C17H22N6O2/c1-13(2)10-16(24)18-8-3-4-9-19-17(25)14-6-5-7-15(11-14)23-12-20-21-22-23/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,18,24)(H,19,25)
INCHIAUX=SRVJKADXAHFLJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212248
SCANS=765
100.111542	390.547546
100.670662	39.701324
101.039124	116.208176
102.055298	1363.793701
106.041473	884.209229
107.044151	96.079712
115.086571	703.078125
116.07093	2002.505737
117.020035	36.097824
117.033577	37849.777344
117.042511	34.608757
117.046791	481.205322
118.045029	124.304504
119.048691	291.867615
121.064636	306.489563
125.568687	35.352547
129.045456	256.334045
131.050781	327.001984
134.036255	2890.638916
135.046677	49.129059
136.051208	236.376099
141.066299	532.255249
144.102203	4257.577637
144.116043	35.930744
144.677109	35.104763
144.919006	43.240906
144.949554	41.576633
144.973938	216.135849
144.98143	114.67852
144.999756	74.110664
145.007004	327.023621
145.01416	65.48098
145.028702	153349.234375
145.042526	3043.780762
145.053696	41.736465
145.142838	30.308117
145.198074	98.273621
145.377838	114.127258
145.385437	107.394875
145.666458	33.478359
145.701141	31.409897
145.744873	32.022194
145.779953	54.439789
145.903168	106.437653
145.998795	36.705704
146.01149	44.370369
146.040833	105.879677
146.054535	73.826157
146.438904	53.613354
146.734482	50.618786
146.947922	44.635319
147.036713	43.937195
147.04361	389.001953
148.021072	41.599514
149.059799	21301.726562
149.068222	131.700317
149.073578	300.910034
150.071884	109.164764
151.076691	121.662582
159.044434	44.202217
161.128845	9514.996094
161.141205	90.325439
162.031448	851.708191
163.037735	201.51033
176.061325	47.751961
176.705536	32.42944
176.835602	51.46682
176.956451	93.279671
177.004684	184.106293
177.01944	92.146729
177.027786	197.260635
177.038895	202.113235
177.055099	246819.03125
177.070999	6097.835938
177.207352	40.549732
177.25296	32.536427
177.441376	325.186829
177.44989	379.787567
177.745438	55.686962
177.778244	39.842175
177.857178	49.589375
177.894867	47.857533
177.956711	33.622749
177.970993	81.994125
177.989182	34.244659
178.01889	39.895012
178.033676	35.962719
178.069611	132.545044
178.229324	37.432846
178.2621	33.146893
178.312759	49.620354
178.351288	70.454147
178.440979	38.114777
178.487534	43.687721
178.509628	31.931669
178.671097	37.289288
178.816956	32.117325
179.145981	58.713837
187.108017	727.376526
188.110168	71.841652
248.126404	97.131157
249.124466	41.906605
291.047363	61.606899
291.119415	73.268951
291.134033	31824.501953
291.154663	266.028473
292.148315	41.717491
292.156311	66.262939
293.136932	35.696957
319.17276	38.541893
337.176178	1804.572388
337.191528	87.037071
339.134735	32.416599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212249
PEPMASS=333.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_glucuronic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NCCCCNC(=O)C1CC1
INCHI=InChI=1S/C14H24N2O7/c17-7-9(18)10(19)11(20)12(21)14(23)16-6-2-1-5-15-13(22)8-3-4-8/h7-12,18-21H,1-6H2,(H,15,22)(H,16,23)/t9-,10+,11-,12-/m0/s1
INCHIAUX=NDWRKTHSVJZYHZ-USZNOCQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212249
SCANS=766
102.126892	76.0
102.164993	11.0
106.269394	11.0
117.050484	124.0
117.891403	13.0
119.057289	115.0
120.401184	13.0
126.579163	11.0
135.0569	155.0
144.881195	16.0
145.0392	1409.326294
145.0495	87.0
154.487656	13.0
157.272171	13.0
160.558792	11.0
161.395737	11.0
163.112228	87.0
164.394485	11.0
170.909836	13.0
186.087967	106.0
208.866608	11.0
216.112411	99.0
220.995239	11.0
221.090988	95.0
240.000259	11.0
248.128922	103.0
255.13205	86.0
256.025909	13.0
289.064575	55.0
291.12973	90.0
303.79538	13.0
312.240906	13.0
320.026337	11.0
322.196228	167.0
362.122803	11.0
390.203308	13.0
397.13681	103.0
403.594818	13.0
407.142761	82.0
412.2323	85.0
431.215424	108.0
433.118927	11.0
433.15094	172.577988
434.18515	105.0
435.233032	113.0
435.247681	182.0
437.227478	104.0
440.135437	104.0
450.669189	13.0
459.164337	11.0
461.199341	13.0
461.233063	97.0
461.66156	31.0
516.48761	13.0
587.201538	13.0
598.951416	13.0
680.455261	11.0
744.513245	13.0
748.306335	13.0
854.291443	13.0
883.979492	11.0
985.056946	13.0
1014.835144	14.0
1045.503662	13.0
1051.138062	11.0
1088.555542	11.0
1101.56958	11.0
1127.049194	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212250
PEPMASS=334.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-fluoronicotinic-acid_fluorobenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccccc1F)c1ccc(F)nc1
INCHI=InChI=1S/C17H17F2N3O2/c18-14-6-2-1-5-13(14)17(24)21-10-4-3-9-20-16(23)12-7-8-15(19)22-11-12/h1-2,5-8,11H,3-4,9-10H2,(H,20,23)(H,21,24)
INCHIAUX=JEGFFQCYYONRLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212250
SCANS=767
102.1278	924.448364
137.023132	648.899963
363.046539	153.169983
398.123169	1299.170044
399.107086	61.651024
399.189636	8805.375977
399.209412	169.308411
399.355865	16.126255
400.067413	135.522934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212251
PEPMASS=305.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid_cyclopropanecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCCNC(=O)C2CC2)c(C)c1
INCHI=InChI=1S/C17H24N2O3/c1-12-11-14(22-2)7-8-15(12)17(21)19-10-4-3-9-18-16(20)13-5-6-13/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,20)(H,19,21)
INCHIAUX=JKDUHINVMMNWLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212251
SCANS=768
105.03299	123.867142
107.048592	1529.352417
107.055893	169.088531
109.064697	1683.058105
120.020821	115.937263
121.029236	530.700928
124.020027	1250.667236
125.059486	259.453766
135.043915	585.294983
150.017822	849.544556
150.030853	1351.150513
165.041763	333.185944
165.054977	54038.433594
165.068268	274.553284
165.952301	51.339466
166.303223	45.57563
166.781326	13.42437
178.098221	1574.176025
359.171204	8867.641602
361.133575	1294.344482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212252
PEPMASS=399.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=O-acetyl-mandelic-acid_4-acetylbutyric-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)C(OC(C)=O)c1ccccc1
INCHI=InChI=1S/C20H28N2O5/c1-15(23)9-8-12-18(25)21-13-6-7-14-22-20(26)19(27-16(2)24)17-10-4-3-5-11-17/h3-5,10-11,19H,6-9,12-14H2,1-2H3,(H,21,25)(H,22,26)
INCHIAUX=CJNRTDAOTNMCGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212252
SCANS=769
153.102814	112.0
170.466614	13.0
200.276932	13.0
245.12677	721.397278
247.295883	110.0
271.096069	62.0
271.106415	76.0
316.152344	81.0
316.205414	112.0
316.370209	29.0
316.549011	21.0
316.937561	12.0
317.077362	51.0
317.085754	84.0
317.099762	125.0
317.130524	105.0
317.147339	50018.183594
317.169159	630.135925
317.239594	38.0
317.301147	14.0
317.345917	42.0
317.645355	23.0
318.026154	13.0
318.098999	52.0
318.113007	43.0
318.124207	125.0
318.269897	51.0
318.337128	22.0
318.359558	13.0
318.569763	91.0
318.597809	54.0
318.64212	40.0
318.720703	71.0
318.836121	31.0
318.984772	33.0
318.995667	57.0
319.105408	53.0
319.728577	15.0
320.076904	34.0
320.253937	97.0
320.515381	13.0
320.743195	18.0
322.137024	20.0
322.162415	63.0
346.496582	15.0
356.205536	13.0
364.949677	65.0
417.302094	13.0
456.798126	13.0
533.907837	13.0
970.52002	13.0
1122.392944	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212253
PEPMASS=317.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_4-methoxy-2-methylbenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCCNC(=O)CO)c(C)c1
INCHI=InChI=1S/C15H22N2O4/c1-11-9-12(21-2)5-6-13(11)15(20)17-8-4-3-7-16-14(19)10-18/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H,16,19)(H,17,20)
INCHIAUX=JABXTLHLFWUXOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212253
SCANS=770
105.069824	72.629318
119.048943	14727.333984
119.060593	453.958649
122.071526	859.206238
123.055496	4615.804199
123.065346	136.14325
124.05394	72.970612
133.064789	228.992188
141.067627	142.365128
190.122604	2512.349121
193.144852	1967.11499
194.129288	2544.232178
195.082565	25.486355
271.025421	98.067177
311.184967	146.552185
329.197144	4824.784668
329.220947	77.59478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212254
PEPMASS=386.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_indole-3-butyric-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)CCCc1c[nH]c2ccccc12
INCHI=InChI=1S/C22H31N3O3/c1-17(26)8-6-12-21(27)23-14-4-5-15-24-22(28)13-7-9-18-16-25-20-11-3-2-10-19(18)20/h2-3,10-11,16,25H,4-9,12-15H2,1H3,(H,23,27)(H,24,28)
INCHIAUX=WCCVTHOIBLVOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212254
SCANS=771
105.033859	110.024178
107.049187	1101.083252
109.065262	700.756165
109.070435	145.248322
122.036636	686.737061
123.054596	99.892937
124.018852	393.823883
124.03495	33.178852
125.058159	19.032101
135.056213	228.226898
137.05925	61.631718
150.030167	803.44519
153.043518	90.598663
165.04306	201.205292
165.054642	37452.992188
165.068405	144.572479
165.073578	111.485184
165.168457	16.712635
165.709091	10.365729
165.827362	10.049119
165.92041	39.942543
166.120819	25.054964
166.18074	17.41151
168.039215	42.896946
194.129593	71.917473
195.094055	417.859772
236.124146	88.799652
236.129669	44.049561
375.0737	54.247803
375.121582	150.236191
375.14856	103.532059
376.126404	86.832382
376.166626	5829.499023
376.205688	92.897316
376.301361	21.169384
377.147522	13.601466
377.204315	29.564764
378.167511	70.910271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212255
PEPMASS=451.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_4-pentynoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCCCNC(=O)c1cc(OC)ccc1I
INCHI=InChI=1S/C17H21IN2O3/c1-3-4-7-16(21)19-10-5-6-11-20-17(22)14-12-13(23-2)8-9-15(14)18/h1,8-9,12H,4-7,10-11H2,2H3,(H,19,21)(H,20,22)
INCHIAUX=BHRHEPWNLNKAPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212255
SCANS=772
102.127831	259.0
111.0811	102.0
113.076363	83.0
117.035194	110.0
135.043869	239.0
136.095627	53.0
145.028687	788.0
146.75499	22.0
177.056015	1616.193481
206.129135	67.0
223.141769	554.926147
223.160217	40.0
249.121994	225.0
289.120667	91.0
399.283691	66.0
400.197479	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212256
PEPMASS=412.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_4-acetyl-butyric-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
INCHI=InChI=1S/C21H37N3O5/c1-16(25)9-7-11-18(26)22-12-5-6-13-23-19(27)17-10-8-14-24(15-17)20(28)29-21(2,3)4/h17H,5-15H2,1-4H3,(H,22,26)(H,23,27)
INCHIAUX=NIKRPCRWUPEKLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212256
SCANS=773
122.071709	186.0
145.041931	82.0
251.004562	11.0
257.132874	11.0
272.216949	11.0
327.310608	11.0
331.115662	683.874695
331.126617	276.125305
332.113403	311.445221
332.122131	1508.55481
332.15033	87.0
333.119781	2032.083862
334.004883	13.0
334.386749	24.0
335.18277	12.0
422.412537	11.0
462.603546	11.0
519.075073	11.0
593.842407	11.0
610.414062	11.0
670.967224	11.0
747.859558	11.0
864.660583	11.0
983.499878	11.0
1004.315552	11.0
1066.141357	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212257
PEPMASS=375.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc(C)n(C)n2)c1
INCHI=InChI=1S/C19H26N4O4/c1-13-11-16(22-23(13)2)19(25)21-10-6-5-9-20-18(24)15-12-14(26-3)7-8-17(15)27-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,20,24)(H,21,25)
INCHIAUX=ULGKROIJRSHILD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212257
SCANS=774
101.505661	103.0
107.049591	94.0
110.060471	143.0
121.039673	109.0
123.078499	83.0
124.019455	86.0
124.112167	14.0
126.091187	233.0
129.912216	79.0
130.065826	646.0
144.082642	293.0
145.788147	28.0
152.107559	2030.913574
152.122986	111.0
152.526184	11.0
152.846405	41.0
155.496597	11.0
158.097076	539.0
160.049728	11.0
168.08165	301.0
168.097855	80.0
169.133789	2079.42749
169.14859	34.0
170.28006	54.0
171.454376	32.0
178.020874	11.0
185.991577	11.0
186.092026	4392.445801
186.115829	153.0
187.102753	118.0
188.678635	11.0
198.918976	11.0
206.819717	11.0
209.984863	11.0
224.972824	11.0
225.547989	11.0
237.159515	125.0
239.176132	63.0
240.194946	11.0
257.164703	654.0
268.202393	69.0
274.189911	122.0
288.754913	11.0
288.96579	99.0
290.179169	93.0
295.039215	87.0
323.531097	11.0
337.19281	39.0
338.567017	32.0
343.585022	11.0
353.164185	114.0
354.219116	1415.0
355.210541	105.0
358.200287	11.0
388.071716	11.0
391.619293	11.0
427.060638	11.0
431.094757	11.0
466.245453	11.0
499.468689	11.0
513.493713	11.0
609.296997	11.0
688.558411	11.0
701.792969	11.0
706.794678	11.0
715.523132	12.0
743.005554	11.0
789.501709	11.0
806.199707	12.0
867.008301	11.0
904.758606	11.0
933.248962	11.0
996.189148	11.0
1012.015259	11.0
1028.28833	11.0
1051.117676	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212258
PEPMASS=310.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_2-chloro-6-methyl-nicotinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCNC(=O)C2CC2)c(Cl)n1
INCHI=InChI=1S/C15H20ClN3O2/c1-10-4-7-12(13(16)19-10)15(21)18-9-3-2-8-17-14(20)11-5-6-11/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,17,20)(H,18,21)
INCHIAUX=SPWFMCSQOPSUTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212258
SCANS=775
131.161148	137.0
132.008774	206.0
142.087463	79.0
150.016922	101.0
150.02269	211.0
159.022141	82.0
160.043289	983.0
179.039886	189.0
212.999084	135.0
221.095657	58.0
224.144363	91.0
248.101715	131.0
248.111603	58.0
250.119522	97.0
285.088928	99.0
326.2034	111.0
352.13739	128.0
353.126465	92.0
367.140228	95.0
379.107422	277.0
407.136414	89.0
424.264191	128.0
425.14917	814.675659
425.284851	253.0
425.51062	24.0
426.236633	37.0
426.862671	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212259
PEPMASS=301.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glycolic-acid_2,6-dimethylbenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(C)c1C(=O)NCCCCNC(=O)CO
INCHI=InChI=1S/C15H22N2O3/c1-11-6-5-7-12(2)14(11)15(20)17-9-4-3-8-16-13(19)10-18/h5-7,18H,3-4,8-10H2,1-2H3,(H,16,19)(H,17,20)
INCHIAUX=XFTBXCGNVRTIPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212259
SCANS=776
102.127281	599.779236
105.034019	170.550873
107.049324	988.570068
109.065544	415.191528
117.044716	70.736259
119.060654	49.770077
122.036736	443.38031
125.058578	98.304062
135.053635	131.586624
143.449951	30.838657
145.039719	839.085266
145.049713	72.390907
150.031555	840.408752
153.011169	93.435638
161.129852	63.820061
165.023376	61.12553
165.042328	66.457985
165.054764	34442.796875
165.069778	180.392227
165.076492	134.419647
165.084244	83.500488
165.317108	15.083716
165.441147	14.8898
165.602936	27.958529
165.687897	12.242339
165.960083	11.210611
166.016769	23.341892
166.090485	17.324409
166.25235	19.876736
166.789444	17.998909
168.043335	78.646751
216.112839	430.798248
216.12735	58.897152
236.126129	415.546417
255.13205	22.4028
259.121246	61.243465
269.084137	63.077007
311.135773	92.930031
379.178223	69.063362
381.16745	84.710228
396.102509	169.183182
397.111755	43.127148
397.187317	1625.876221
425.117371	37.440426
425.192505	467.853027
426.223663	38.155453
433.245117	163.897934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212260
PEPMASS=425.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thianaphthene-2-carboxylic-acid_O-acetyl-mandelic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(C(=O)NCCCCNC(=O)c1cc2ccccc2s1)c1ccccc1
INCHI=InChI=1S/C23H24N2O4S/c1-16(26)29-21(17-9-3-2-4-10-17)23(28)25-14-8-7-13-24-22(27)20-15-18-11-5-6-12-19(18)30-20/h2-6,9-12,15,21H,7-8,13-14H2,1H3,(H,24,27)(H,25,28)
INCHIAUX=YEDSJYHSQKEZMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212260
SCANS=777
141.110016	11.0
163.971878	103.0
181.030106	126.0
184.943497	11.0
199.424332	11.0
245.599548	11.0
255.128647	457.0
255.136215	202.0
292.911835	11.0
325.041382	42.0
356.193451	562.0
358.908081	29.0
397.071075	87.0
400.185547	642.0
409.132202	123.0
454.240479	102.0
456.180664	56.0
456.249664	1820.756836
456.280273	167.0
456.31488	24.0
457.237946	28.0
457.479797	24.0
466.014862	11.0
472.219604	11.0
497.434906	11.0
609.793335	11.0
687.026123	11.0
698.651062	11.0
784.883606	11.0
799.346802	11.0
801.853149	12.0
815.322693	11.0
838.427368	11.0
955.527893	11.0
991.890991	11.0
1053.909912	11.0
1179.723755	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212261
PEPMASS=363.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-chloro-2-methylbenzoic-acid_1,5-dimethyl-1H-pyrazole-3-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Cl)ccc1C(=O)NCCCCNC(=O)c1cc(C)n(C)n1
INCHI=InChI=1S/C18H23ClN4O2/c1-12-10-14(19)6-7-15(12)17(24)20-8-4-5-9-21-18(25)16-11-13(2)23(3)22-16/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,24)(H,21,25)
INCHIAUX=FFTSTDZVEFGUPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212261
SCANS=778
117.032768	268.665985
121.029305	247.0
122.624146	115.0
135.049591	87.0
145.029175	3157.089111
146.044266	114.0
149.060471	161.0
165.394821	12.0
168.30806	117.0
177.054993	4844.261719
177.568527	11.0
177.616669	48.0
178.50737	61.0
192.100464	77.0
192.189728	42.0
209.128647	592.0
224.238434	11.0
240.6138	11.0
270.127197	81.0
291.135071	53.0
339.130798	80.0
342.180328	73.0
384.117065	142.0
384.13385	34.0
384.26004	67.0
385.177307	359.0
385.190399	83.0
385.245789	525.170776
386.100983	102.425621
393.536224	11.0
453.086365	11.0
695.980103	11.0
777.684021	11.0
806.806335	11.0
888.748901	11.0
927.461975	11.0
986.634949	11.0
1075.43335	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212262
PEPMASS=400.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_5-chloropicolinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc(Cl)cn1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C18H18ClN7O2/c19-14-6-7-16(22-11-14)18(28)21-9-2-1-8-20-17(27)13-4-3-5-15(10-13)26-12-23-24-25-26/h3-7,10-12H,1-2,8-9H2,(H,20,27)(H,21,28)
INCHIAUX=OXGVPUGLDDXSLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212262
SCANS=779
100.077103	117.0
109.220108	79.0
112.075752	815.0
114.693764	13.0
117.056145	187.0
121.936386	11.0
124.019783	913.0
125.107994	114.0
126.091148	244.0
126.943428	11.0
129.50975	90.0
130.065613	2070.389893
131.960983	28.0
133.811325	11.0
135.042297	95.0
140.106201	90.0
141.048462	87.0
141.068985	94.0
143.072464	238.0
144.081924	914.374756
144.08812	96.625259
153.046463	92.0
154.013657	22.0
154.037048	48.0
154.122665	7072.936523
154.136124	261.700531
154.233978	22.0
154.343231	11.0
154.854874	45.0
155.003448	11.0
155.68663	40.0
155.702301	20.0
156.019958	24.0
157.08902	115.0
158.096313	872.467896
158.114349	153.0
158.126205	114.0
159.24205	20.0
167.071503	176.0
167.112106	108.0
168.080002	1424.914917
168.087967	485.085052
171.039215	36.0
171.133713	99.0
171.149719	15338.0
171.167267	212.0
171.979202	40.0
171.989502	48.0
172.034805	48.0
172.185226	84.0
172.294464	28.0
172.432617	25.0
172.729736	11.0
173.144882	112.0
174.779297	11.0
174.939224	76.0
182.741577	20.0
185.108749	398.0
185.120819	88.0
185.593384	77.0
186.021561	107.0
186.091721	14523.671875
186.20369	40.0
187.119934	103.0
187.130676	48.0
187.137115	26.0
187.165054	27.0
187.246719	43.0
187.728439	36.0
188.393967	17.0
190.105164	64.0
195.093735	434.0
197.128769	118.0
207.117966	63.0
212.119995	1127.0
239.181	115.0
249.563431	11.0
256.182404	449.0
256.201874	117.0
257.165375	1101.467041
270.850464	11.0
271.678223	11.0
274.190704	1406.0
274.202911	87.0
276.647827	11.0
277.675415	11.0
308.342773	118.0
312.074402	11.0
327.142975	111.0
338.215485	244.679489
338.223022	781.320496
339.221252	111.0
340.233643	73.0
355.281281	71.0
356.205536	78.0
356.234161	7212.310547
356.374512	69.0
356.902466	12.0
357.148773	90.0
357.799103	59.0
358.170013	623.0
358.545166	14.0
476.845215	11.0
496.276123	108.0
550.746704	11.0
560.445984	11.0
697.107544	11.0
699.764038	11.0
732.596497	11.0
878.273132	11.0
973.026794	11.0
1027.825073	11.0
1053.563232	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212263
PEPMASS=397.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-fluoronicotinic-acid_indole-3-butyric-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCNC(=O)c1ccc(F)nc1
INCHI=InChI=1S/C22H25FN4O2/c23-20-11-10-17(15-27-20)22(29)25-13-4-3-12-24-21(28)9-5-6-16-14-26-19-8-2-1-7-18(16)19/h1-2,7-8,10-11,14-15,26H,3-6,9,12-13H2,(H,24,28)(H,25,29)
INCHIAUX=HCAVJRXEWHSZEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212263
SCANS=780
117.035187	79.0
129.031815	157.0
133.063843	127.0
145.005997	145.0
145.028259	1925.0
145.03537	194.0
149.060471	118.0
177.054703	4644.17627
177.068817	112.0
177.074432	66.0
177.160645	51.0
177.200378	49.0
177.735992	17.0
178.312271	34.0
178.511566	40.0
178.977722	13.0
200.103607	86.0
217.127701	170.0
217.134552	731.0
243.110641	156.0
249.129425	90.0
298.25824	118.0
393.181854	267.0
395.143677	164.0
844.404602	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212264
PEPMASS=425.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)c1
INCHI=InChI=1S/C21H24N6O4/c1-30-17-8-9-19(31-2)18(13-17)21(29)23-11-4-3-10-22-20(28)15-6-5-7-16(12-15)27-14-24-25-26-27/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,28)(H,23,29)
INCHIAUX=KNTYCXWAAIPHDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212264
SCANS=781
107.049591	171.731598
115.086731	57.430248
121.028076	2343.447998
121.040039	65.414146
128.051208	321.737488
135.115829	1915.37146
159.117645	35.870998
165.138794	38.889584
166.122772	36.595661
184.13356	107.901505
192.102722	313.414856
226.13623	77.392181
227.117126	155.728485
234.185257	97.050491
321.146881	238.09787
345.253571	1013.737366
346.249176	98.491409
346.267365	10.4022
363.16861	21.783281
363.18158	23.267399
363.263153	885.192566
363.285706	48.21323
364.165955	1441.896606
364.184967	38.722534
365.194183	4621.057617
365.212402	104.010193
365.223541	70.220978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212265
PEPMASS=350.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-pyrazinecarboxylic-acid_quinaldic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cnccn1
INCHI=InChI=1S/C19H19N5O2/c25-18(16-8-7-14-5-1-2-6-15(14)24-16)22-9-3-4-10-23-19(26)17-13-20-11-12-21-17/h1-2,5-8,11-13H,3-4,9-10H2,(H,22,25)(H,23,26)
INCHIAUX=CDJMGTCXIKQOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212265
SCANS=782
107.049438	161.189499
121.028481	17939.628906
121.036514	794.791931
128.050064	2947.092041
146.060562	888.622314
155.058884	1188.621704
156.043594	346.491516
159.117218	124.546432
192.102325	2220.544678
192.118591	36.95451
226.134277	2035.631836
227.116989	2241.294922
346.152344	693.821045
364.165955	14949.152344
365.195404	2191.729004
366.155426	219.859756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212266
PEPMASS=456.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aceto-3-nitrophenylacetic-acid_1-adamantanecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(CC(=O)NCCCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
INCHI=InChI=1S/C25H33N3O5/c1-16(29)21-5-4-17(11-22(21)28(32)33)12-23(30)26-6-2-3-7-27-24(31)25-13-18-8-19(14-25)10-20(9-18)15-25/h4-5,11,18-20H,2-3,6-10,12-15H2,1H3,(H,26,30)(H,27,31)
INCHIAUX=SGUCVKHYPJIFTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212266
SCANS=783
105.031334	51.056847
105.070351	394.544464
106.039581	182.740204
107.049278	1970.723633
107.056465	105.666367
107.062584	29.006451
107.085266	843.751221
107.091812	16.726683
109.06562	92.82663
110.296898	11.167691
115.054329	177.564514
117.069733	407.405029
119.061172	73.107361
120.056404	84.518661
122.035378	19.058046
122.07177	597.20813
123.055382	5239.833008
123.063515	22.460764
124.019348	5105.961914
124.028908	26.264519
124.722359	25.176329
125.014557	41.029564
125.059929	361.212891
128.049713	6474.952637
128.057922	104.958618
128.065781	32.410484
133.065399	31.043043
134.036697	46.278637
135.043991	7289.730469
135.054367	540.578491
135.079819	243.542343
135.195648	10.501285
135.599533	12.39786
135.775162	14.351063
136.054489	12.372902
141.044083	369.312103
141.063934	36.480125
144.100494	34.960674
146.059921	962.695679
146.067047	19.29701
152.083817	48.726372
153.038605	87.087418
153.046036	939.184082
155.060623	1058.00354
155.067978	26.548473
156.044632	579.753052
163.069763	14.462051
163.075745	656.104248
165.057831	176.796265
173.071365	64.043877
174.056152	67.930641
179.033737	237.137833
185.072052	308.499939
193.14621	101.771423
194.105133	56.764317
194.128571	533.175842
194.137863	44.539848
195.09285	1999.866333
195.116272	94.660912
196.091507	37.776844
207.065216	13291.041992
207.077209	162.937729
207.086121	66.189125
207.823792	22.03891
208.077606	26.727163
208.385681	18.000544
209.105392	61.65237
210.107773	23.154173
226.134048	206.381958
226.144012	42.942341
227.117569	2226.534668
227.127045	60.66972
278.141632	65.253662
321.13147	11.892712
321.144531	6821.054199
321.179321	23.435785
339.157227	118.914253
348.180573	210.532578
348.191071	112.602432
349.145874	411.958618
366.171417	39.797138
366.192596	5287.595703
366.211914	28.928457
367.156921	11577.793945
367.177887	74.799049
367.859161	37.114666
368.210999	14.088448
368.500732	12.101197
368.558228	20.080715
368.681427	11.564188
389.139862	15.340761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212267
PEPMASS=393.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCNC(=O)c2cccc(-n3cnnn3)c2)cc1
INCHI=InChI=1S/C21H24N6O2/c1-16-7-9-17(10-8-16)13-20(28)22-11-2-3-12-23-21(29)18-5-4-6-19(14-18)27-15-24-25-26-27/h4-10,14-15H,2-3,11-13H2,1H3,(H,22,28)(H,23,29)
INCHIAUX=BFXPEGJSMFYTEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212267
SCANS=784
103.054329	153.0
122.073311	436.0
123.055527	8401.0
123.064316	319.0
124.271446	11.0
129.629532	11.0
135.080627	80.0
141.067108	95.0
154.122833	129.0
171.150146	95.0
173.019424	1108.684326
182.16243	152.0
193.14563	434.0
194.12825	689.0
195.118423	114.0
202.048752	200.0
225.887772	11.0
244.084229	165.394501
244.09343	1534.541382
282.211731	102.996307
282.219543	451.003693
313.104614	97.0
315.165955	211.0
355.26944	11.0
361.119263	83.0
364.211945	144.0
365.157532	578.867188
383.078735	60.0
383.168488	5738.520996
383.193024	667.706787
383.22937	122.0
385.810242	55.0
386.118774	11.0
390.119537	56.0
392.938232	26.0
581.665649	11.0
694.191284	11.0
737.450623	11.0
1167.155884	11.0
1193.63916	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212268
PEPMASS=351.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_3-hydroxy-benzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1cccc(O)c1)c1ccc(O)cc1
INCHI=InChI=1S/C18H20N2O4/c21-15-8-6-13(7-9-15)17(23)19-10-1-2-11-20-18(24)14-4-3-5-16(22)12-14/h3-9,12,21-22H,1-2,10-11H2,(H,19,23)(H,20,24)
INCHIAUX=HGNPIJKIZDGIDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212268
SCANS=785
103.055405	158.839859
105.070068	1899.71167
107.085663	106.177979
123.080048	111.177902
131.047852	65.765533
133.064774	11362.728516
133.074814	355.471405
133.081253	196.873611
133.602463	12.936206
150.090851	32.95256
153.134094	66.286446
154.123016	410.186157
203.153946	230.930161
203.160034	76.468826
204.138489	3466.326416
221.165298	7771.922363
221.184341	62.274448
222.102158	15.662512
222.15831	132.501312
223.262222	20.491219
247.144699	569.042908
248.144821	95.104286
255.195679	31.608675
303.206665	1721.777954
304.200653	36.194118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212269
PEPMASS=363.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_1-adamantanecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C21H34N2O3/c1-15(24)5-4-6-19(25)22-7-2-3-8-23-20(26)21-12-16-9-17(13-21)11-18(10-16)14-21/h16-18H,2-14H2,1H3,(H,22,25)(H,23,26)
INCHIAUX=KEALEJPRVMCREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212269
SCANS=786
117.044998	6931.907227
117.054718	40.475456
117.059807	51.957005
118.040901	46.047916
119.059631	459.352783
126.010292	206.877426
127.014221	100.487633
128.00827	226.353668
128.024307	11.164676
128.049683	8303.705078
128.061646	131.426758
128.06604	23.498024
129.043991	62.277443
129.103333	51.248993
135.055222	1509.129883
144.057297	143.541946
144.988937	110.119125
145.027527	78.361526
145.039841	47427.539062
145.052368	1409.829468
145.061142	109.194321
145.515274	25.287659
145.602356	11.370739
145.705704	21.925417
145.798386	28.875879
145.816589	15.152509
145.862473	35.773521
145.876144	12.506333
145.971237	10.726274
146.026199	39.982479
146.034164	141.400787
146.060074	1850.082275
146.07843	32.314175
146.095444	17.455351
146.222885	16.059666
146.438141	10.465773
146.51915	12.554791
147.052979	31.117882
154.005936	1494.023438
155.023163	19.142601
155.06012	2565.817139
156.002518	3710.340576
156.014862	44.256653
156.026901	50.277294
156.044357	789.964783
158.083664	44.219204
162.06781	688.249329
163.051254	269.251312
172.957047	56.406162
173.022171	603.204041
173.07045	401.129089
174.054916	378.496765
185.070969	767.479126
185.078186	78.436737
186.091141	70.449654
190.046707	38.431957
202.046967	37.365021
209.107941	129.735641
215.127457	54.975327
215.131912	139.506042
216.113159	9124.328125
216.13913	53.023499
217.972305	10.244435
225.076523	119.533318
225.103348	39.968796
226.082504	144.051086
226.134293	4648.292969
226.986542	14.01441
227.072662	28.507719
227.074509	354.816833
227.108658	151.506012
227.118088	5891.921387
234.126022	31.545897
244.09462	512.579529
244.118576	38.323277
370.165863	1613.38501
370.186493	71.868309
371.161255	155.0672
387.847748	30.09631
388.176758	25583.472656
388.202087	121.799965
388.214233	27.617058
389.206482	93.771927
389.579376	17.361204
389.990875	15.450758
390.015259	13.359511
390.474945	17.101288
390.566376	18.138414
414.11972	73.59964
415.120636	4433.584961
415.148834	45.028038
416.096588	33.191895
416.182068	2396.447266
417.14682	79.740555
417.219086	29.44051
418.120789	38.636318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212270
PEPMASS=364.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_p-hydroxy-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(O)cc1
INCHI=InChI=1S/C21H21N3O3/c25-17-10-7-16(8-11-17)20(26)22-13-3-4-14-23-21(27)19-12-9-15-5-1-2-6-18(15)24-19/h1-2,5-12,25H,3-4,13-14H2,(H,22,26)(H,23,27)
INCHIAUX=NOBVKICFXIYFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212270
SCANS=787
117.035988	170.68692
145.028778	933.499939
177.054703	2027.886353
221.166046	237.060745
397.212463	254.5271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212271
PEPMASS=405.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_2-fluoro-6-methoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2c(F)cccc2OC)c1
INCHI=InChI=1S/C21H25FN2O5/c1-27-14-9-10-17(28-2)15(13-14)20(25)23-11-4-5-12-24-21(26)19-16(22)7-6-8-18(19)29-3/h6-10,13H,4-5,11-12H2,1-3H3,(H,23,25)(H,24,26)
INCHIAUX=OWXVAVFBHMLBCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212271
SCANS=788
107.048599	58.706177
109.064995	151.766205
123.02623	79.470993
135.057419	124.47596
150.031158	56.922764
165.054703	2916.817383
194.098236	86.209778
236.128052	53.735847
374.086182	108.634972
375.17215	669.616211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212272
PEPMASS=367.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_6-fluoronicotinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc(F)nc1
INCHI=InChI=1S/C20H19FN4O2/c21-18-10-8-15(13-24-18)19(26)22-11-3-4-12-23-20(27)17-9-7-14-5-1-2-6-16(14)25-17/h1-2,5-10,13H,3-4,11-12H2,(H,22,26)(H,23,27)
INCHIAUX=OWAMDINBSOECKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212272
SCANS=789
153.011444	1092.868896
153.035034	3021.088623
224.085693	644.987854
224.107117	226.403458
226.081116	114.384422
393.138092	1092.559937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212273
PEPMASS=446.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCc1c[nH]c2ccccc12)NCCCCNC(=O)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C24H27N7O2/c32-23(12-6-8-19-16-27-22-11-2-1-10-21(19)22)25-13-3-4-14-26-24(33)18-7-5-9-20(15-18)31-17-28-29-30-31/h1-2,5,7,9-11,15-17,27H,3-4,6,8,12-14H2,(H,25,32)(H,26,33)
INCHIAUX=PYTLXGLOJATOIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212273
SCANS=790
103.122383	19.503241
105.069664	20.640051
106.321205	43.611931
108.081589	19.660969
109.102989	10.954717
110.060356	39.18145
110.096298	70.312798
112.074951	135.102295
112.07962	15.223229
113.71357	38.648781
128.106796	141.06398
129.102386	2436.202393
129.11087	41.439548
133.065659	18.203323
138.091019	1640.605957
138.109329	506.999146
139.087448	31.441126
140.089951	10.695949
140.107178	3387.469482
140.117294	34.45615
140.124786	15.138918
141.066269	10.506335
141.108551	22.849548
144.035507	39.739014
145.101074	16.130236
147.135757	10.931117
153.06929	19.603067
156.149826	213.237015
167.933365	82.138321
168.056671	116.366913
168.061615	20.169802
172.780289	18.723396
174.160278	47.133297
177.164185	13.771942
181.973816	11.816594
183.110275	18.379955
183.150208	240.351715
184.146042	45.968765
185.160828	19.481871
185.165649	1302.289917
185.172989	19.462231
187.549866	39.078671
207.371201	41.573837
209.088272	13.606382
209.093018	24.541027
209.128067	23.973396
209.937454	39.978348
211.075958	180.64447
211.145248	229.823624
214.101593	20.899649
220.528519	37.856419
227.099518	16.500862
228.101425	17.390915
233.889954	49.661922
246.341583	13.780439
251.465012	40.634304
254.191864	19.424976
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255.054977	16.802477
255.11554	41.226643
255.121826	79.338142
255.131821	9111.745117
255.145874	24.567207
255.15184	18.093121
255.161194	24.585405
255.167175	10.338199
256.129639	24.157393
256.141876	26.862925
256.157837	12.517862
256.178345	11.300086
256.203522	468.988342
256.215637	46.398029
265.541718	24.715302
303.576385	79.065437
328.966431	19.898518
348.551941	43.611931
370.213196	83.187057
425.206116	53.120815
474.817017	40.788311
506.259003	84.065872
534.111084	37.687176
546.494141	35.089886
569.135315	39.709339
574.197266	79.801041
624.196533	19.162539
669.064575	10.863694
690.389465	39.077755
763.92218	41.539173
781.525513	41.828659
807.966614	39.61834
854.2547	47.666622
859.864197	84.496178
906.497925	37.863445
918.091797	40.603859
966.629211	57.865356
982.475586	42.462032
985.530212	39.701408
1028.872681	48.025337
1030.808105	36.359066
1033.734863	12.890415
1036.625244	37.322327
1041.161011	49.776608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212274
PEPMASS=307.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_3-pyridazinecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)c1cccnn1
INCHI=InChI=1S/C15H22N4O3/c1-12(20)6-4-8-14(21)16-9-2-3-10-17-15(22)13-7-5-11-18-19-13/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,21)(H,17,22)
INCHIAUX=KETBGKNXRXWYOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212274
SCANS=791
102.127953	986.895874
117.044266	688.269409
119.061325	61.137718
135.05365	121.910675
145.039688	4513.063965
145.052353	233.51796
145.059784	42.733635
173.020966	610.750671
215.131287	37.77951
216.113235	436.875824
243.10881	74.479988
244.093887	388.705811
355.113983	54.693157
393.084869	50.470177
405.148834	200.87587
405.156403	85.303291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212275
PEPMASS=383.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1h-pyrazole-3-carboxylic-acid_4-trifluoromethyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCCCNC(=O)c2ccc(C(F)(F)F)cc2)nn1C
INCHI=InChI=1S/C18H21F3N4O2/c1-12-11-15(24-25(12)2)17(27)23-10-4-3-9-22-16(26)13-5-7-14(8-6-13)18(19,20)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,22,26)(H,23,27)
INCHIAUX=BIYIGAKWXGAHFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212275
SCANS=792
107.049255	783.406616
109.066711	163.303574
111.080421	144.072708
115.086586	1818.005615
116.069855	369.991425
125.05938	85.07428
135.044022	28760.03125
135.056152	475.389038
135.065689	56.222252
135.383408	13.573892
135.956284	53.37907
136.024841	18.958628
136.037109	42.33569
136.411469	16.200115
144.102264	615.224609
161.129181	256.934326
225.161362	2500.748535
271.201294	393.627655
271.207275	50.186577
377.20697	13267.234375
379.053192	12.440876
379.131256	62.336506
423.250763	1870.034912
425.288971	346.736694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212276
PEPMASS=457.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromobenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccccc2Br)c1
INCHI=InChI=1S/C20H23BrN2O4/c1-26-14-9-10-18(27-2)16(13-14)20(25)23-12-6-5-11-22-19(24)15-7-3-4-8-17(15)21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,24)(H,23,25)
INCHIAUX=JQGVNBXVDMVGRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212276
SCANS=793
105.033546	89.939407
107.049049	152.388062
109.063232	85.088341
109.065804	327.406311
122.036179	204.133362
129.101501	54.234932
135.05542	135.55452
137.061096	31.715282
145.041199	87.26255
150.031815	260.026306
164.988571	36.667225
165.003815	57.485977
165.037308	35.832314
165.044159	99.622696
165.054779	26591.740234
165.066696	306.786407
165.072037	110.930756
165.079514	36.092472
165.13475	11.000263
165.29985	13.23122
165.314117	15.580449
165.816086	13.689092
166.043472	19.188452
166.073456	50.374874
166.296906	13.120121
166.901016	13.292215
236.128647	2644.057617
237.126938	241.496048
279.131073	351.872864
357.018188	26.579016
371.14151	33.686737
399.192902	142.897079
416.115814	23.951433
417.125641	42.99205
417.20166	11538.199219
417.22403	72.494873
417.245544	19.786968
418.128235	29.576008
418.220764	89.263947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212277
PEPMASS=435.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromobenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccccc2Br)c1
INCHI=InChI=1S/C20H23BrN2O4/c1-26-14-9-10-18(27-2)16(13-14)20(25)23-12-6-5-11-22-19(24)15-7-3-4-8-17(15)21/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,22,24)(H,23,25)
INCHIAUX=JQGVNBXVDMVGRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212277
SCANS=794
102.128479	155.0
105.068214	104.0
107.021965	93.0
108.593994	13.0
113.611427	96.0
120.098061	13.0
124.040443	119.0
124.050934	52.0
134.662933	13.0
136.051651	91.0
136.930573	24.0
139.10968	122.0
149.515259	13.0
155.951294	13.0
159.27179	13.0
165.057678	132.0
170.051971	234.0
171.060593	818.0
172.354263	24.0
176.081528	127.0
177.111816	222.0
178.096466	622.0
187.661728	13.0
189.071472	151.0
191.537079	13.0
193.43718	13.0
198.989868	27.0
199.055603	9547.387695
199.067368	420.868317
199.077087	158.0
199.24472	11.0
199.94812	15.0
200.199142	41.0
200.463684	64.0
201.247192	16.0
201.371979	71.0
201.414337	53.0
201.809052	15.0
210.905334	13.0
212.010727	13.0
217.090164	13.0
231.923248	13.0
255.129547	119.0
257.82843	13.0
270.129791	75.0
292.643097	13.0
301.085846	13.0
320.520996	13.0
324.288635	13.0
330.044098	119.0
336.898712	13.0
371.507721	13.0
381.736572	13.0
382.215424	13.0
393.137512	139.0
393.172546	3037.529541
412.184448	13.0
412.592712	13.0
426.165283	13.0
508.367371	13.0
511.701538	13.0
521.195618	13.0
553.448059	13.0
579.947205	13.0
668.089905	13.0
723.307983	13.0
794.735352	13.0
811.649414	13.0
819.327881	13.0
908.99646	13.0
910.455505	13.0
946.345154	13.0
1013.174744	13.0
1100.381348	13.0
1120.268188	13.0
1163.317261	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212278
PEPMASS=438.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_quinaldic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C22H21N7O2/c30-21(17-7-5-8-18(14-17)29-15-25-27-28-29)23-12-3-4-13-24-22(31)20-11-10-16-6-1-2-9-19(16)26-20/h1-2,5-11,14-15H,3-4,12-13H2,(H,23,30)(H,24,31)
INCHIAUX=ICYNCFCEDSBJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212278
SCANS=795
105.070099	2310.875488
110.095833	93.632851
123.080109	52.870522
133.064789	16173.264648
133.077118	241.055588
150.091064	118.106773
180.138245	1222.749756
203.154449	223.560837
204.138428	2806.024902
221.165359	5237.473633
329.223267	4873.89502
574.905029	11.610146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212279
PEPMASS=416.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_quinaldic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1cccc(-n2cnnn2)c1
INCHI=InChI=1S/C22H21N7O2/c30-21(17-7-5-8-18(14-17)29-15-25-27-28-29)23-12-3-4-13-24-22(31)20-11-10-16-6-1-2-9-19(16)26-20/h1-2,5-11,14-15H,3-4,12-13H2,(H,23,30)(H,24,31)
INCHIAUX=ICYNCFCEDSBJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212279
SCANS=796
103.054329	88.0
103.630707	13.0
105.070267	2411.0
105.078697	213.0
105.208321	66.0
107.085342	145.0
118.601875	13.0
123.078957	218.0
123.209213	13.0
131.171936	11.0
133.042099	100.0
133.064911	13998.0
133.076355	669.890625
133.089203	95.0
133.101898	22.0
133.687805	16.0
133.769531	24.0
133.974884	12.0
134.196762	60.0
134.214951	46.0
144.43161	13.0
145.102463	146.0
150.09581	95.0
161.096573	65.0
170.154556	652.0
181.063919	103.0
187.145721	229.0
203.154449	117.0
204.139511	2935.175781
205.147171	121.0
218.936096	13.0
221.165283	5694.162598
221.275513	16.0
221.827209	15.0
222.17305	250.538254
223.30806	15.0
233.821457	13.0
249.831467	13.0
251.402847	13.0
267.349121	140.0
273.160706	305.0
278.104797	136.0
295.085052	123.0
296.005798	13.0
301.224854	139.0
318.169037	146.0
319.192383	305.0
319.238647	3911.717041
319.430939	13.0
320.251129	154.0
320.501312	43.0
320.841644	39.0
320.914795	34.0
329.533569	13.0
345.766083	16.0
386.896881	13.0
402.258087	13.0
414.406738	13.0
441.05191	13.0
544.821167	13.0
545.90686	13.0
606.292297	13.0
606.416077	11.0
636.087219	13.0
666.888855	13.0
719.494568	13.0
721.079468	11.0
723.42627	13.0
743.296692	13.0
955.275452	13.0
976.164795	13.0
1002.663757	13.0
1037.495239	13.0
1046.702515	13.0
1058.503784	13.0
1067.310913	13.0
1080.156494	13.0
1098.88147	13.0
1103.593018	13.0
1133.61792	13.0
1147.919312	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212280
PEPMASS=343.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-phenylacetic-acid_3-hydroxy-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1cccc(O)c1
INCHI=InChI=1S/C19H22N2O4/c22-16-8-6-14(7-9-16)12-18(24)20-10-1-2-11-21-19(25)15-4-3-5-17(23)13-15/h3-9,13,22-23H,1-2,10-12H2,(H,20,24)(H,21,25)
INCHIAUX=RMOOSZAYKIYJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212280
SCANS=797
105.047493	282.180786
115.054047	5191.150391
115.062172	92.492485
116.051857	149.106613
126.046082	50.358978
127.054008	1496.103149
127.067551	45.416676
128.073669	48.830566
129.098984	36.268684
145.064606	240.270859
151.054367	436.282806
152.061966	18093.027344
152.073441	95.569893
153.087952	93.629257
153.14946	47.045231
154.096634	16.846449
155.060364	282.765259
155.085983	41625.1875
155.102844	1833.05542
179.988785	57.881779
181.065063	2396.025146
181.075409	113.090637
199.075012	824.847412
199.18718	31.308243
415.148834	157.865143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212281
PEPMASS=365.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-phenylacetic-acid_3-hydroxy-benzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCCCCNC(=O)c1cccc(O)c1
INCHI=InChI=1S/C19H22N2O4/c22-16-8-6-14(7-9-16)12-18(24)20-10-1-2-11-21-19(25)15-4-3-5-17(23)13-15/h3-9,13,22-23H,1-2,10-12H2,(H,20,24)(H,21,25)
INCHIAUX=RMOOSZAYKIYJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212281
SCANS=798
105.06974	360.932983
107.049385	68.55291
107.085014	253.123886
111.079109	105.291199
112.07592	381.048218
113.059708	2538.525391
113.067825	110.447266
114.091583	66.906937
124.075798	223.187088
124.11248	47.503376
126.091621	139.478104
133.064911	1043.59375
135.044189	5197.532715
135.056396	183.061539
135.117035	736.575989
153.128052	202.970551
165.138168	731.800049
166.122894	1068.549316
170.15712	56.370396
183.149307	3052.398438
184.133057	2652.362305
184.145538	78.380272
199.055573	190.37999
201.159927	2313.757812
204.137527	265.669922
206.120193	250.551437
221.163956	65.130775
223.218536	143.26178
224.200989	2946.608643
241.227524	2856.143066
247.144714	72.613037
293.259125	110.802246
335.188507	37.746498
335.269196	9022.692383
335.287292	135.119781
352.212128	49.379051
353.2276	192.482071
353.266388	16.608009
353.27887	3026.018799
354.27771	144.994247
355.200043	653.203674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212282
PEPMASS=316.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetylbutyric-acid_4-thiazolidine-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCC(=O)NCCCCNC(=O)C1CSCN1
INCHI=InChI=1S/C14H25N3O3S/c1-11(18)5-4-6-13(19)15-7-2-3-8-16-14(20)12-9-21-10-17-12/h12,17H,2-10H2,1H3,(H,15,19)(H,16,20)
INCHIAUX=SSVZHVGNCLRFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212282
SCANS=799
107.04924	469.251404
135.044128	4555.365234
135.053726	75.304741
181.064697	2070.94751
252.137726	785.715393
403.203308	1664.650879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212283
PEPMASS=433.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-YL)Benzoic-acid_4-trifluoromethyl-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C20H19F3N6O2/c21-20(22,23)16-8-6-14(7-9-16)18(30)24-10-1-2-11-25-19(31)15-4-3-5-17(12-15)29-13-26-27-28-29/h3-9,12-13H,1-2,10-11H2,(H,24,30)(H,25,31)
INCHIAUX=BYNHDBZRKCDIPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212283
SCANS=800
124.040314	186.744583
133.065506	142.883102
152.061874	224.331253
153.069748	1929.26123
153.088181	53.459217
165.100861	367.273071
165.11676	33.907627
166.086914	1210.270264
171.079849	96.055733
181.055984	334.502075
181.065079	20563.898438
181.077316	400.012054
252.132172	111.459854
252.139648	305.262268
295.146362	473.799835
296.144714	113.286201
345.157013	70.141533
345.164734	53.453835
362.147827	236.191483
362.194244	95.778992
363.170166	5192.318359
363.196198	62.507698
365.163086	487.137238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212284
PEPMASS=181.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)
INCHIAUX=JIMXXGFJRDUSRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212284
SCANS=801
111.374283	12.0
122.352982	12.0
125.464867	12.0
133.067474	110.0
134.998489	25.0
135.042648	2668.034424
135.053253	78.0
135.1427	41.0
135.819092	23.0
135.83374	29.0
145.009781	64.0
150.507858	12.0
159.374878	12.0
194.978043	12.0
199.056717	476.0
206.114563	212.0
206.530701	12.0
208.712296	93.0
262.102936	132.0
262.632111	12.0
270.127655	272.0
288.883026	12.0
313.135193	110.0
326.941345	12.0
330.143982	125.0
359.723816	12.0
376.187317	79.0
376.577362	12.0
403.194183	79.0
403.948273	12.0
404.219788	105.0
416.558075	12.0
420.226349	407.0
421.193787	625.655823
421.989777	27.0
423.119781	86.0
497.308807	12.0
509.061676	12.0
529.923279	12.0
561.472656	12.0
572.04657	13.0
588.709595	12.0
622.095032	12.0
633.048706	12.0
636.705322	12.0
656.884155	12.0
767.311768	12.0
781.086487	12.0
956.052307	12.0
977.048279	12.0
1105.012695	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212285
PEPMASS=395.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dimethylbenzoic-acid_2-fluoro-6-methoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(F)c1C(=O)NCCCCNC(=O)c1c(C)cccc1C
INCHI=InChI=1S/C21H25FN2O3/c1-14-8-6-9-15(2)18(14)20(25)23-12-4-5-13-24-21(26)19-16(22)10-7-11-17(19)27-3/h6-11H,4-5,12-13H2,1-3H3,(H,23,25)(H,24,26)
INCHIAUX=WUZJZNHUPRRLFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212285
SCANS=802
121.028877	1171.588135
121.036163	102.480835
171.062698	231.310822
191.11795	265.788666
192.102356	826.080688
199.055206	5927.565918
199.070236	170.313553
269.143585	104.123428
270.129761	890.817078
364.171448	76.095619
389.16626	47.884537
390.170715	119.073441
407.176392	3226.845703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212286
PEPMASS=329.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_2-methyl-3-furoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCNC(=O)c2ccoc2C)cc1
INCHI=InChI=1S/C19H24N2O3/c1-14-5-7-16(8-6-14)13-18(22)20-10-3-4-11-21-19(23)17-9-12-24-15(17)2/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,20,22)(H,21,23)
INCHIAUX=ZTBBYSHGDICVHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212286
SCANS=803
119.048996	3031.085693
119.064934	68.766335
130.064453	307.317474
155.005264	242.71434
158.095215	112.448982
168.079941	252.801697
186.091721	1146.781006
190.122696	992.487427
207.149673	2471.315918
256.179443	162.854446
257.164734	240.549759
374.223724	179.872162
392.232025	1904.587524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212287
PEPMASS=351.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_2-methyl-3-furoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCNC(=O)c2ccoc2C)cc1
INCHI=InChI=1S/C19H24N2O3/c1-14-5-7-16(8-6-14)13-18(22)20-10-3-4-11-21-19(23)17-9-12-24-15(17)2/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,20,22)(H,21,23)
INCHIAUX=ZTBBYSHGDICVHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212287
SCANS=804
121.028336	601.499268
121.033569	190.257523
153.008987	995.967773
192.100677	147.1073
230.928909	250.725327
260.94104	1198.096558
349.04126	2786.200684
350.049042	278.507874
375.017242	224.011459
469.060364	1693.642212
471.032959	687.976379
769.94165	11.095851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212288
PEPMASS=375.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_pyrimidine-2-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ncccn1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H22N4O2/c27-21(19-11-9-18(10-12-19)17-7-2-1-3-8-17)25-13-4-5-14-26-22(28)20-23-15-6-16-24-20/h1-3,6-12,15-16H,4-5,13-14H2,(H,25,27)(H,26,28)
INCHIAUX=SUTMBZKDLAWCMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212288
SCANS=805
109.064491	85.855667
122.0364	155.471436
150.031509	70.817238
165.054565	12169.094727
165.068649	268.205383
218.130661	464.236115
236.130981	307.404938
253.155716	1029.102051
255.12558	89.997208
399.205658	4302.074219
399.237915	86.54171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212289
PEPMASS=393.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(C)cc2)c1
INCHI=InChI=1S/C21H26N2O4/c1-15-6-8-16(9-7-15)20(24)22-12-4-5-13-23-21(25)18-14-17(26-2)10-11-19(18)27-3/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,24)(H,23,25)
INCHIAUX=RODDVLMFYWCZRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212289
SCANS=806
107.086052	201.327316
109.100563	69.194199
135.117126	560.100403
139.123535	120.176659
140.106949	8937.233398
140.119278	106.877625
141.103821	15.575747
141.21666	17.811249
141.525528	10.329369
153.127182	99.389618
157.133926	8183.00293
157.143387	39.294552
157.150177	71.970505
158.129791	74.416176
182.155304	60.553154
223.216904	325.450745
223.222778	15.272052
224.200745	1840.539185
224.209564	30.095337
241.228455	2243.954834
242.225616	122.94339
309.207245	15.233465
309.238892	42.182217
309.253723	4887.128906
309.268127	83.555916
309.27243	39.174866
310.264954	19.055937
310.280945	16.781448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212290
PEPMASS=333.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethyl-acrylic-acid_1-adamantanecarboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C20H32N2O2/c1-14(2)7-18(23)21-5-3-4-6-22-19(24)20-11-15-8-16(12-20)10-17(9-15)13-20/h7,15-17H,3-6,8-13H2,1-2H3,(H,21,23)(H,22,24)
INCHIAUX=JDYFQNVCXQQQEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212290
SCANS=807
103.131554	36.275372
165.056992	64.175217
203.056091	27.656296
255.131943	751.886963
255.163437	11.260281
295.03479	17.046516
386.205627	2709.919434
386.235077	26.231203
386.239166	34.186211
388.203094	41.109531
427.136139	13.417064
428.14212	21.921793
430.195007	1961.294556
430.212433	53.889561
430.226013	10.822041
485.269318	22.498369
486.132904	41.67894
486.227844	34.967831
486.257599	9157.457031
486.301117	25.406303
486.494598	14.321259
487.213928	20.578873
487.223633	23.090914
487.763306	12.565608
488.257141	120.387932
488.44754	14.434053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212291
PEPMASS=439.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2cc(OC)ccc2OC)c1
INCHI=InChI=1S/C22H28N2O6/c1-27-15-7-9-19(29-3)17(13-15)21(25)23-11-5-6-12-24-22(26)18-14-16(28-2)8-10-20(18)30-4/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,23,25)(H,24,26)
INCHIAUX=CXVYLBLGOLUBFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212291
SCANS=808
100.112076	28.304304
102.05555	103.000854
103.311043	20.39604
105.070595	27.248697
106.074112	48.844452
116.07103	173.096237
119.050674	139.79686
120.052834	117.172173
133.064896	191.4832
134.067734	126.932228
144.10231	243.88327
150.788544	23.243738
151.054764	217.60614
151.061371	23.401104
152.045517	23.227041
152.052551	23.948801
152.062424	2299.085938
152.072708	94.979103
153.022858	35.314491
153.06221	38.454174
153.069901	17996.882812
153.07988	173.480743
153.085159	196.699463
153.093033	44.99324
154.083099	57.767746
154.088852	24.913534
155.085602	249.268036
155.09227	36.839302
171.080856	869.188538
171.095947	32.413002
172.084305	92.780495
180.800644	47.658077
180.884323	21.713951
180.892639	26.16053
180.966461	42.63406
180.985123	41.799313
180.999329	44.700287
181.015533	21.120388
181.022888	62.333725
181.028702	99.339172
181.037537	65.838737
181.048401	213.184448
181.065201	193195.8125
181.080658	3836.75293
181.094711	31.560911
181.14389	31.702782
181.25209	27.480387
181.456329	140.055405
181.46489	160.985489
181.5737	29.288322
181.580338	28.306206
181.6017	20.822176
181.677689	24.935467
181.720657	21.057766
181.729248	28.935446
181.748993	21.739931
181.769989	20.82268
181.827362	22.748144
181.843109	30.002457
181.860153	21.651728
181.904922	39.317493
181.928299	30.440691
181.944351	26.878609
181.997147	30.550724
182.031128	27.40733
182.043488	27.859762
182.058426	72.47525
182.07988	237.006561
182.091644	24.827793
182.24205	27.566696
182.27887	25.545664
182.32579	23.553415
182.362289	22.612818
182.388458	31.143261
182.399963	24.761803
182.455139	25.882759
182.585236	30.210745
182.598846	20.120998
182.618591	20.212582
182.712662	21.341997
183.07579	21.649103
189.142151	22.905712
190.143021	23.317501
198.094086	37.09684
204.139832	45.276623
204.158569	25.447432
251.156525	31.597303
252.13855	348.081848
252.149017	39.849617
253.143875	40.641762
295.072784	25.945383
295.08429	29.575335
295.122437	47.522007
295.129913	134.701294
295.144196	52398.769531
295.162476	95.618271
295.16507	220.603867
296.134033	34.332458
296.164948	38.090302
296.174438	66.717949
297.142059	59.448181
340.210968	62.224617
341.186981	481.073486
342.187897	112.493881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212292
PEPMASS=393.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluoro(1,1-biphenyl)4-carboxylic-acid_pyrimidine-2-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ncccn1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C22H21FN4O2/c23-19-15-17(9-10-18(19)16-7-2-1-3-8-16)21(28)26-11-4-5-12-27-22(29)20-24-13-6-14-25-20/h1-3,6-10,13-15H,4-5,11-12H2,(H,26,28)(H,27,29)
INCHIAUX=REMXMWSLWCTJSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212292
SCANS=809
105.070541	267.500977
112.074844	123.794792
113.059608	1405.060303
119.084908	583.123291
124.077179	97.688797
138.129623	86.508118
161.132492	5637.854004
161.144455	274.126526
166.12233	260.085754
183.148956	921.362732
183.155029	38.367912
184.133484	1549.00647
185.14006	40.287819
201.159958	838.744446
201.16922	83.336815
260.202179	982.164978
260.208435	92.310692
277.227509	1382.133301
371.270508	7074.711426
389.27948	2307.444092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212293
PEPMASS=355.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)C1CC1)c1ccc(-c2ccccc2)c(F)c1
INCHI=InChI=1S/C21H23FN2O2/c22-19-14-17(10-11-18(19)15-6-2-1-3-7-15)21(26)24-13-5-4-12-23-20(25)16-8-9-16/h1-3,6-7,10-11,14,16H,4-5,8-9,12-13H2,(H,23,25)(H,24,26)
INCHIAUX=QGXKYHZJMDLWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212293
SCANS=810
103.054695	121.22493
105.034424	131.787033
105.068909	540.813843
105.076263	27.554388
107.049072	817.033386
107.087555	44.390076
109.064568	770.847046
122.036392	634.100159
125.05954	49.22596
133.05545	62.86816
133.06485	5758.895996
133.077988	188.751099
133.082504	48.754814
133.089325	60.162605
135.044113	84.122841
135.056213	261.786835
137.059067	81.764687
150.033478	283.901245
150.091949	45.789566
153.011505	149.199371
165.054916	32397.302734
165.07045	414.158508
165.102417	18.259005
165.611862	23.420122
165.788925	12.229578
165.927475	18.779779
165.937439	20.518427
165.952774	11.766418
166.035736	20.017567
166.039917	54.907757
166.067871	66.756966
166.434448	24.322916
166.508698	16.185812
166.53598	31.837149
168.041245	49.395935
204.137817	2301.697754
235.143768	371.859192
236.128738	2387.217529
237.127975	104.797119
243.110077	37.173134
247.14592	54.170399
269.084351	81.056694
367.204926	68.097549
384.14328	78.169777
384.170471	387.882568
385.112213	195.123428
385.187317	52.059814
385.212219	12400.1875
385.257721	1787.723267
386.280975	39.480347
386.466156	19.29108
387.528748	19.468248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212294
PEPMASS=341.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_4-ethyl-benzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCCNC(=O)C(C)C(C)C)cc1
INCHI=InChI=1S/C19H30N2O2/c1-5-16-8-10-17(11-9-16)19(23)21-13-7-6-12-20-18(22)15(4)14(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,20,22)(H,21,23)
INCHIAUX=CPTAEFXUBZQTPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212294
SCANS=811
117.043533	173.698929
145.040024	1896.445801
145.053284	38.610722
170.055908	38.244686
171.060455	1124.917725
171.071976	45.195663
181.066147	44.056293
199.046326	132.805084
199.055847	13095.319336
199.068176	385.231354
199.080521	51.635357
199.089569	67.505554
199.691711	13.128699
216.113174	691.058228
217.113312	51.995331
270.129517	711.381287
401.133362	55.839191
431.187408	1133.926636
459.135773	65.933449
459.191925	183.700378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212295
PEPMASS=335.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-acetyl-butyric-acid_9-decenoic-acid_putrescine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NCCCCNC(=O)CCCC(C)=O
INCHI=InChI=1S/C20H36N2O3/c1-3-4-5-6-7-8-9-14-19(24)21-16-10-11-17-22-20(25)15-12-13-18(2)23/h3H,1,4-17H2,2H3,(H,21,24)(H,22,25)
INCHIAUX=NUEJOOYBMSAKIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212295
SCANS=812
100.112434	11.851013
102.023796	50.9296
105.072319	24.531719
107.049965	88.465034
108.081963	15.59851
110.060204	403.317596
110.089233	18.085283
110.096443	182.955292
112.07486	103.776581
112.078102	528.055664
116.055832	12.051027
119.084641	130.195404
123.711807	46.861282
125.005295	12.772923
128.106812	260.993286
129.102386	3306.168701
129.11171	26.445349
135.071503	64.797691
136.903	97.89621
138.091324	1712.461426
139.087723	76.526031
139.103394	11.711575
140.097198	20.968645
140.107147	4792.718262
140.114563	108.16169
140.118759	28.118525
140.126648	19.770266
141.108795	16.782894
156.142776	25.319349
156.149567	340.273529
165.069626	38.963295
167.154739	19.994143
168.056671	74.18351
168.065674	16.088106
174.161453	56.723335
177.292374	33.90691
183.110779	49.57481
183.149963	1172.497681
184.145004	16.910509
184.159332	10.227585
185.165771	1253.500366
192.878372	35.627579
207.751343	44.492535
209.090637	49.084969
209.128769	53.452644
210.071213	13.504737
211.075302	118.81636
211.144104	882.104004
211.149185	20.160763
227.102783	20.056246
237.592651	57.886467
254.189743	52.781551
254.872314	14.364754
255.047928	17.528812
255.131851	11844.09668
255.142349	35.38353
255.150787	610.72522
256.196625	38.178223
256.202637	649.851868
318.040161	47.296234
324.888489	38.777676
338.202972	116.247704
348.927368	104.042038
363.870331	71.881554
365.093689	93.051384
455.040863	35.38681
536.945984	60.045444
613.366699	39.023838
869.433228	59.892334
923.56311	57.914871
1001.152466	83.858223
1036.362305	95.420555
1148.919922	35.539848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212296
PEPMASS=414.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cn2)c1
INCHI=InChI=1S/C19H22ClN3O4/c1-26-14-6-8-17(27-2)15(11-14)18(24)21-9-3-4-10-22-19(25)16-7-5-13(20)12-23-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)(H,22,25)
INCHIAUX=KVAQBSYFJUEEID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212296
SCANS=813
105.06916	240.570923
107.08535	429.853699
119.049515	1615.537842
119.060394	79.731911
122.071594	6117.783691
122.083153	117.429962
122.091606	56.767654
123.022743	42.499733
123.038322	34.550209
123.055481	18743.15625
123.065598	551.077759
123.231842	28.331535
123.981773	50.392338
124.019112	802.539551
124.052345	85.249786
133.064438	1466.92395
133.078171	89.920662
133.101944	77.037086
135.116226	574.209778
140.081375	486.564392
141.066345	461.997925
152.082245	790.347778
152.092941	57.026005
153.045258	336.320465
153.128891	125.784111
170.154236	46.715305
190.120712	142.133301
190.129074	63.383148
193.145294	1568.516846
194.128906	8751.771484
194.140533	108.38903
195.094803	516.955872
211.155502	11465.613281
211.27594	10.706473
211.938614	27.414745
212.081619	53.550491
212.119614	1531.033813
212.13179	72.10424
213.062271	84.987396
214.067429	58.342934
223.221008	117.10408
224.201889	3332.605957
227.119629	148.517136
227.133011	35.42075
345.265015	406.22403
345.272858	164.165955
362.147644	111.28363
362.184906	620.818237
363.167603	1543.869385
363.275604	13661.237305
363.311829	76.017967
364.239166	557.200562
364.251556	43.640305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212297
PEPMASS=392.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cn2)c1
INCHI=InChI=1S/C19H22ClN3O4/c1-26-14-6-8-17(27-2)15(11-14)18(24)21-9-3-4-10-22-19(25)16-7-5-13(20)12-23-16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,21,24)(H,22,25)
INCHIAUX=KVAQBSYFJUEEID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212297
SCANS=814
482.0914	1141.052124
527.085022	309.94458
582.144958	4925.02832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212298
PEPMASS=367.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-chloropicolinic-acid_5-chloropicolinic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc(Cl)cn1)c1ccc(Cl)cn1
INCHI=InChI=1S/C16H16Cl2N4O2/c17-11-3-5-13(21-9-11)15(23)19-7-1-2-8-20-16(24)14-6-4-12(18)10-22-14/h3-6,9-10H,1-2,7-8H2,(H,19,23)(H,20,24)
INCHIAUX=ALPNPPRFSBJMRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212298
SCANS=815
163.140305	89.0
397.130554	63.0
397.152435	78.0
1089.799561	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212299
PEPMASS=385.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_furan-2-carboxylic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H22N2O3/c25-21(19-12-10-18(11-13-19)17-7-2-1-3-8-17)23-14-4-5-15-24-22(26)20-9-6-16-27-20/h1-3,6-13,16H,4-5,14-15H2,(H,23,25)(H,24,26)
INCHIAUX=RDBLZNSHEPPTDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212299
SCANS=816
255.131012	46.819504
374.16214	1189.175781
418.149353	645.88385
473.095184	457.358246
473.119446	86.328239
474.211914	2887.306396
474.242249	20.120325
474.254028	46.689705
474.274658	55.187389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212300
PEPMASS=343.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_fluorobenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCNC(=O)c2ccccc2F)cc1
INCHI=InChI=1S/C20H23FN2O2/c1-15-8-10-16(11-9-15)14-19(24)22-12-4-5-13-23-20(25)17-6-2-3-7-18(17)21/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,24)(H,23,25)
INCHIAUX=VTSYMMLJCQZJRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212300
SCANS=817
107.085464	554.438843
109.10009	105.440971
115.69426	57.063557
117.044823	1897.334473
117.060951	51.712414
119.060699	361.727844
120.043198	121.959656
135.055054	487.595093
135.118591	566.187439
144.055191	101.293465
144.964386	12.51209
145.039886	23452.744141
145.051636	701.540039
145.060043	83.008568
145.112106	18.381783
145.134552	19.273815
146.371002	16.452614
153.127426	133.621628
162.066971	937.18103
163.048233	83.685646
174.066284	479.01944
182.155182	68.167725
216.113205	12656.862305
216.133438	121.343201
223.216522	77.810135
224.201187	1443.324463
224.215027	87.108551
224.230133	93.272369
233.129257	263.21402
233.139862	16888.433594
233.164642	52.153706
234.121658	121.103363
234.159241	17.22016
234.281479	20.89131
260.124329	52.823895
261.156708	77.986176
385.259674	2083.36084
386.192841	13.155141
412.13559	124.423103
413.267487	576.076843
415.096283	712.091064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212301
PEPMASS=333.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_3(p-tolyl)propionic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)NCCCCNC(=O)C(C)C(C)C)cc1
INCHI=InChI=1S/C20H32N2O2/c1-15(2)17(4)20(24)22-14-6-5-13-21-19(23)12-11-18-9-7-16(3)8-10-18/h7-10,15,17H,5-6,11-14H2,1-4H3,(H,21,23)(H,22,24)
INCHIAUX=RHLUTPFYLVVKRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212301
SCANS=818
109.100311	52.0
111.686111	13.0
115.08432	11.0
117.036888	120.0
133.065659	103.0
144.261795	13.0
145.01355	118.0
145.028976	1398.0
145.045792	153.0
146.029083	113.0
151.689377	13.0
152.107498	144.0
158.209167	91.0
177.055801	4818.0
177.072861	246.0
177.189911	73.0
177.94754	53.0
178.249359	22.0
178.984024	47.0
179.030258	58.0
183.774887	13.0
197.05159	138.0
203.822083	13.0
219.754868	13.0
220.593826	13.0
224.196091	78.0
224.203156	109.0
230.738419	13.0
240.350754	13.0
241.227615	1196.904541
257.878876	13.0
267.20929	278.0
281.520142	15.0
315.41275	13.0
373.159393	90.0
377.086487	13.0
416.104706	226.0
417.092865	275.0
417.275116	1337.527344
418.294067	154.0
419.081421	66.0
473.517426	13.0
535.011597	13.0
605.302673	12.0
633.52301	13.0
685.775208	13.0
705.659424	13.0
740.575867	11.0
753.229309	13.0
759.812561	13.0
761.649231	13.0
822.53186	13.0
899.682495	13.0
952.287537	13.0
980.035339	13.0
1003.977112	13.0
1025.590576	13.0
1076.504883	13.0
1160.972046	13.0
1174.830688	11.0
1192.055298	13.0
1198.158081	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212302
PEPMASS=407.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-hydroxy-benzoic-acid_2-fluoro(1,1-biphenyl)4-carboxylic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc(-c2ccccc2)c(F)c1)c1ccc(O)cc1
INCHI=InChI=1S/C24H23FN2O3/c25-22-16-19(10-13-21(22)17-6-2-1-3-7-17)24(30)27-15-5-4-14-26-23(29)18-8-11-20(28)12-9-18/h1-3,6-13,16,28H,4-5,14-15H2,(H,26,29)(H,27,30)
INCHIAUX=SNNGNPVNUVOGDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212302
SCANS=819
128.049576	628.393372
130.066055	449.443542
144.080154	560.663513
146.06044	144.766983
155.059174	893.102173
156.044113	377.093445
158.091919	146.288574
168.07988	1034.06311
173.070709	354.526337
185.070236	394.101379
186.091293	5969.17041
186.111893	128.0
226.133469	697.523682
227.117569	2148.280273
244.144867	4540.972168
257.164978	272.649811
411.21936	180.43689
429.229553	12610.00293
430.258728	117.657104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212303
PEPMASS=414.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indole-3-butyric-acid_p-toluic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCNC(=O)CCCc2c[nH]c3ccccc23)cc1
INCHI=InChI=1S/C24H29N3O2/c1-18-11-13-19(14-12-18)24(29)26-16-5-4-15-25-23(28)10-6-7-20-17-27-22-9-3-2-8-21(20)22/h2-3,8-9,11-14,17,27H,4-7,10,15-16H2,1H3,(H,25,28)(H,26,29)
INCHIAUX=JQHLJQKDMOLAFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212303
SCANS=820
111.994751	746.539978
115.980476	220.583115
130.004944	315.979004
139.005264	819.151672
139.989746	1594.880371
140.019547	70.457428
140.842392	19.401293
140.99736	87.466461
141.002472	161.617554
141.986557	258.180756
145.026642	345.142487
157.015884	283.655151
157.999176	303.076904
159.014206	63.29771
159.99707	110.401131
163.035263	26.053404
169.016571	1351.098267
171.013458	270.470551
172.857681	45.436375
173.020859	15787.004883
173.031143	310.669739
173.037354	172.059723
181.093964	56.104324
190.050049	301.143219
199.091644	140.194138
202.045731	148.415268
210.080032	1069.465698
211.062637	4511.686035
212.077393	173.097488
224.087936	62.634361
244.094818	4556.924805
312.047455	158.897751
360.097107	84.274422
376.062561	186.946884
382.092896	1349.958862
384.101837	95.887566
400.002686	51.979862
400.104034	13633.282227
401.288452	89.124245
401.862885	32.960178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212304
PEPMASS=491.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_p-hydroxy-benzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NCCCCNC(=O)c2ccc(O)cc2)c1
INCHI=InChI=1S/C19H21IN2O4/c1-26-15-8-9-17(20)16(12-15)19(25)22-11-3-2-10-21-18(24)13-4-6-14(23)7-5-13/h4-9,12,23H,2-3,10-11H2,1H3,(H,21,24)(H,22,25)
INCHIAUX=NTARHWAHVXLOKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212304
SCANS=821
109.030281	28.268661
161.131638	69.147621
180.101776	31.702854
199.054321	215.04361
270.128448	35.459049
395.149872	9850.467773
395.176636	215.465027
395.237823	20.768061
397.167358	41.040913
397.248077	107.249992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212305
PEPMASS=630.957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid_2-iodo-5-methoxybenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(C(=O)NCCCCNC(=O)c2cc(OC)ccc2I)c1
INCHI=InChI=1S/C20H22I2N2O4/c1-27-13-5-7-17(21)15(11-13)19(25)23-9-3-4-10-24-20(26)16-12-14(28-2)6-8-18(16)22/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,23,25)(H,24,26)
INCHIAUX=RFXCTIUBJIXUOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212305
SCANS=822
106.07357	74.0
117.033493	111.0
121.527435	11.0
133.101898	47.0
144.707321	101.0
145.028763	1661.374268
145.033585	165.625717
145.49057	45.0
147.29393	24.0
154.122818	131.0
161.130341	242.878479
161.135651	107.121513
162.134308	346.0
174.067825	107.0
176.838867	62.0
177.04361	94.0
177.054794	5019.908691
177.064499	55.0
177.072861	139.0
177.738098	30.0
178.150818	23.0
178.207428	54.0
235.146622	111.0
259.218689	139.0
260.194305	88.0
260.201904	142.0
261.251831	104.0
262.326752	11.0
265.153748	206.0
270.168518	94.0
277.227051	2451.135254
277.345764	13.0
278.264587	122.0
278.421814	24.0
281.003876	14.0
303.204193	335.0
304.258179	91.0
305.195831	97.0
376.330505	11.0
409.170319	91.0
435.269073	85.0
452.200867	121.0
453.274658	2978.800293
454.307434	57.0
455.265778	210.0
472.240082	12.0
535.236877	54.0
539.248535	83.0
1117.809326	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212306
PEPMASS=309.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopropanecarboxylic-acid_9-decenoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NCCCCNC(=O)C1CC1
INCHI=InChI=1S/C18H32N2O2/c1-2-3-4-5-6-7-8-11-17(21)19-14-9-10-15-20-18(22)16-12-13-16/h2,16H,1,3-15H2,(H,19,21)(H,20,22)
INCHIAUX=LEPFGIMFBOUAMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212306
SCANS=823
100.111992	27.04467
103.124397	22.707651
105.068214	22.998915
109.101181	537.767639
110.059898	109.849678
110.096695	143.002853
111.064545	326.916016
112.076096	132.272003
128.106796	153.058731
129.102036	3502.012207
129.108337	40.727978
129.114868	31.217628
129.123535	13.432397
138.091385	1392.652222
139.005966	60.144672
139.086105	48.604897
140.073807	70.461792
140.09877	82.284622
140.107056	4971.692383
140.119217	11.522134
140.129883	15.954911
143.190689	60.223396
151.64296	45.670956
152.060272	37.620209
153.070267	112.14592
154.664993	64.391777
156.149338	303.755096
161.491516	36.877613
168.05661	114.00901
174.161911	35.885185
181.065674	172.85022
183.080353	10.81951
183.110718	46.97271
183.149719	682.632202
184.145508	43.356659
185.164658	2725.706055
185.173569	175.391144
195.140366	20.963211
209.091431	17.304337
209.127029	24.759691
211.076279	59.288918
211.144028	680.626953
211.148026	59.695045
213.181854	13.776504
227.102173	18.111687
237.187439	17.147415
254.154083	52.350151
254.187286	36.080494
255.121979	37.331303
255.131714	7269.908691
255.142914	43.182346
255.151596	66.363899
255.159653	15.279318
255.773193	26.343927
256.046021	22.970778
256.132233	535.735596
256.16864	24.623755
256.202301	644.064026
256.222839	13.237514
281.256683	50.362961
290.379852	40.484188
298.290802	88.126274
303.018402	16.465345
358.164612	20.842039
359.962158	17.777895
413.56311	53.995834
449.336487	24.501783
484.406464	49.684067
546.112366	62.335503
584.737854	20.330008
614.471863	88.176216
618.886963	54.646694
628.630554	11.519012
659.511353	73.994995
707.84729	80.400124
738.269714	85.181442
745.85083	30.860514
775.145752	42.400707
795.071899	46.757118
880.713806	77.295952
1037.232178	54.553032
1094.179932	11.740387
1122.877075	37.595421
1167.477783	23.493811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212307
PEPMASS=464.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_2,5-dimethoxybenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1
INCHI=InChI=1S/C24H37N3O6/c1-24(2,3)33-23(30)27-14-8-9-17(16-27)21(28)25-12-6-7-13-26-22(29)19-15-18(31-4)10-11-20(19)32-5/h10-11,15,17H,6-9,12-14,16H2,1-5H3,(H,25,28)(H,26,29)
INCHIAUX=ZOJAQAGMKRCTPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212307
SCANS=824
105.07016	1264.052734
116.071678	155.15007
141.067261	351.752045
144.102905	194.486847
151.074753	513.681519
187.108215	1390.670044
205.120926	654.86499
213.124435	1385.783203
223.132462	469.91452
231.138062	80.410934
259.16507	456.120544
363.189453	171.103989
409.189941	30136.179688
409.291046	52.960415
409.360077	34.075924
410.266235	41.405907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212308
PEPMASS=427.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-dimethoxybenzoic-acid_4-chloro-2-methylbenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OC)c(C(=O)NCCCCNC(=O)c2ccc(Cl)cc2C)c1
INCHI=InChI=1S/C21H25ClN2O4/c1-14-12-15(22)6-8-17(14)20(25)23-10-4-5-11-24-21(26)18-13-16(27-2)7-9-19(18)28-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,25)(H,24,26)
INCHIAUX=USOUVHASNXLFCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212308
SCANS=825
133.065186	78.982628
165.055283	11167.280273
181.064606	1657.97583
252.137833	543.850159
433.213043	6033.564941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212309
PEPMASS=393.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinaldic-acid_4-nitrobenzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1ccc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H20N4O4/c26-20(16-7-10-17(11-8-16)25(28)29)22-13-3-4-14-23-21(27)19-12-9-15-5-1-2-6-18(15)24-19/h1-2,5-12H,3-4,13-14H2,(H,22,26)(H,23,27)
INCHIAUX=QDPHRMZBILHZRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212309
SCANS=826
105.151947	13.0
107.085388	931.0
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112.084824	102.0
115.495804	13.0
119.932884	13.0
120.022339	11.0
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123.021004	116.0
126.012581	102.0
129.015121	13.0
131.207916	13.0
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133.063843	138.0
135.117142	496.0
136.44397	66.0
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150.018677	5764.768066
150.030396	92.0
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153.068573	190.0
162.074844	13.0
167.04599	414.0
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181.034332	89.0
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224.200806	954.0
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238.118683	8908.265625
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239.083847	31.0
239.139709	128.0
239.168854	15.0
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249.092239	129.0
252.135605	88.349655
252.144882	230.650345
255.603897	13.0
266.043579	13.0
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269.196136	30.0
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277.136536	61.0
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390.240387	6430.095703
391.007233	47.0
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392.228729	107.0
454.987244	13.0
507.984985	13.0
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702.525452	13.0
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805.522034	13.0
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998.649414	13.0
1019.744324	13.0
1108.314697	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212310
PEPMASS=321.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_4-pentynoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)NCCCCNC(=O)CCCCCCCC=C
INCHI=InChI=1S/C19H32N2O2/c1-3-5-7-8-9-10-11-15-19(23)21-17-13-12-16-20-18(22)14-6-4-2/h2-3H,1,5-17H2,(H,20,22)(H,21,23)
INCHIAUX=BLTNDCJNTGZYNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212310
SCANS=827
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102.393715	15.0
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375.228821	5677.571289
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375.955841	88.0
376.272614	40.0
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403.159485	90.0
419.211121	178.0
420.215179	1385.992554
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421.196472	98.0
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422.172516	612.370789
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471.660034	15.0
497.953491	15.0
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606.663635	15.0
630.301331	15.0
732.392456	15.0
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782.280884	16.0
862.703552	15.0
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925.970276	15.0
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978.875366	15.0
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1043.752319	88.0
1068.825073	146.0
1080.569458	15.0
1110.490967	15.0
1195.180786	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212311
PEPMASS=463.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-tetrazol-1-yl)benzoic-acid_4-phenylbenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCNC(=O)c1cccc(-n2cnnn2)c1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C25H24N6O2/c32-24(21-13-11-20(12-14-21)19-7-2-1-3-8-19)26-15-4-5-16-27-25(33)22-9-6-10-23(17-22)31-18-28-29-30-31/h1-3,6-14,17-18H,4-5,15-16H2,(H,26,32)(H,27,33)
INCHIAUX=ZLWWILUNXAKPBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212311
SCANS=828
119.049156	6942.723633
190.122345	1314.604492
207.149048	2434.525391
224.198456	776.383423
359.267731	1828.011108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212312
PEPMASS=341.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-tolyacetic-acid_3-hydroxy-benzoic-acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)NCCCCNC(=O)c2cccc(O)c2)cc1
INCHI=InChI=1S/C20H24N2O3/c1-15-7-9-16(10-8-15)13-19(24)21-11-2-3-12-22-20(25)17-5-4-6-18(23)14-17/h4-10,14,23H,2-3,11-13H2,1H3,(H,21,24)(H,22,25)
INCHIAUX=LNOBPNFHWLRBSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212312
SCANS=829
133.065125	158.657349
153.072708	336.873444
181.06517	9843.466797
181.089142	138.719696
223.218948	475.143433
224.200577	986.243286
252.137848	1323.762695
269.165131	4249.311035
269.183258	27.0
421.284576	6520.083496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212313
PEPMASS=373.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethyl-acrylic-acid_4-phenylbenzoic-acid_putrescine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCNC(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H26N2O2/c1-17(2)16-21(25)23-14-6-7-15-24-22(26)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,23,25)(H,24,26)
INCHIAUX=PSTITPDYWJHTQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212313
SCANS=830
109.100319	86.0
129.293564	13.0
130.093079	75.0
133.105515	89.0
135.076981	131.0
158.104477	113.0
204.737961	13.0
217.488373	11.0
242.283081	13.0
259.056335	769.0
259.746094	53.0
261.381317	19.0
277.228058	75.0
289.598877	13.0
295.260468	13.0
335.289154	66.0
370.264557	174.0
371.150604	103.0
371.182617	2782.053955
371.211121	72.0
371.232941	250.0
371.278717	553.0
371.928619	14.0
372.364929	30.0
372.392181	30.0
377.293915	87.0
388.145966	13.0
434.361877	11.0
463.9422	13.0
502.153961	11.0
594.99115	13.0
626.427307	13.0
658.527588	13.0
736.768372	13.0
942.021057	13.0
1001.013306	13.0
1083.690063	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212314
PEPMASS=306.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)Nc2ccc(Br)cc2)cc1N
INCHI=InChI=1S/C13H12BrN3O/c14-9-2-4-10(5-3-9)17-13(18)8-1-6-11(15)12(16)7-8/h1-7H,15-16H2,(H,17,18)
INCHIAUX=NEVFHVXYIDFUDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212314
SCANS=831
102.349426	271.0
106.05275	120.0
107.060738	5342.674316
107.070915	202.0
107.077415	38.0
107.308319	271.0
108.041702	36.0
108.059975	118.0
108.823448	107.0
109.076202	9041.394531
110.283211	14.0
112.686081	25.0
133.069443	79.0
133.53183	50.0
134.982224	42.0
135.040619	124.0
135.055298	21117.111328
135.065399	199.0
135.073471	71.0
135.617981	42.0
135.744217	30.0
136.235062	70.0
145.038284	94.0
164.008163	298.0
169.960114	1299.922607
169.983093	50.0
170.618469	36.0
171.619019	38.0
171.958847	321.0
172.422379	54.0
173.095352	100.0
181.398041	13.0
182.95401	69.0
183.757904	13.0
185.670471	240.0
190.122543	75.0
190.555908	13.0
190.942017	63.0
191.911179	240.0
197.954742	484.0
205.574829	240.0
227.081406	219.0
230.280594	240.0
230.347321	271.0
235.881744	271.0
240.691757	13.0
244.066055	271.0
250.29837	240.0
265.035187	88.0
271.781738	13.0
271.983734	132.0
280.046295	271.0
286.057617	94.0
287.131775	93.0
291.558563	271.0
297.147095	146.0
299.137634	240.0
304.671875	186.0
306.024353	4216.76709
307.009308	16.0
308.006317	54.0
308.015747	217.917099
324.135773	271.0
326.543732	13.0
333.826782	271.0
336.109161	13.0
384.20752	271.0
387.106781	271.0
402.232666	264.0
413.933472	271.0
445.694794	240.0
447.354218	271.0
451.29599	13.0
456.328033	13.0
458.114685	271.0
462.522217	240.0
463.766052	240.0
504.606232	240.0
529.344727	15.0
558.261536	240.0
567.457581	240.0
591.715942	271.0
648.377563	13.0
652.607666	240.0
661.723022	271.0
662.515137	13.0
678.9151	240.0
690.223877	13.0
720.724731	271.0
739.447571	271.0
757.199829	240.0
762.082581	240.0
859.366699	240.0
896.839233	240.0
925.071899	240.0
927.385376	240.0
946.229126	271.0
963.253052	240.0
986.555969	271.0
989.597168	240.0
996.22876	271.0
1049.906128	35.0
1109.172607	240.0
1124.498901	240.0
1138.022095	271.0
1189.454224	240.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212315
PEPMASS=270.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1
INCHI=InChI=1S/C16H19N3O/c1-10(2)11-3-6-13(7-4-11)19-16(20)12-5-8-14(17)15(18)9-12/h3-10H,17-18H2,1-2H3,(H,19,20)
INCHIAUX=WOFUSEZWBAOLMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212315
SCANS=832
107.034859	12.336199
107.060677	12441.802734
107.070946	246.762024
107.074654	181.674057
107.085617	273.861115
109.076385	11069.949219
109.089012	68.510674
109.755341	22.225172
110.297058	35.489079
115.05378	92.659325
117.069206	106.607353
119.072922	173.52269
119.085808	265.108673
125.072098	69.34819
134.087769	87.047653
134.096603	1690.049927
134.105576	66.283478
134.962997	29.110619
135.000839	59.511066
135.055481	31258.03125
135.070023	164.736084
135.775192	20.572916
136.037155	68.141708
136.052368	22.367191
136.113739	392.954834
145.075684	22.560055
162.091888	324.159576
176.057617	262.172668
182.064987	46.204201
189.065887	80.405777
190.070068	29.991856
228.112213	844.76355
270.160187	11716.668945
270.174866	241.51886
275.174591	230.627808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212316
PEPMASS=378.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N
INCHI=InChI=1S/C16H13F6N3O/c17-15(18,19)10-3-8(4-11(6-10)16(20,21)22)7-25-14(26)9-1-2-12(23)13(24)5-9/h1-6H,7,23-24H2,(H,25,26)
INCHIAUX=GMSJFDQJGFGIQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212316
SCANS=833
107.060966	769.948914
108.061813	39.877495
108.079521	14.89075
108.975212	26.855263
109.064423	45.575275
109.076225	23009.441406
109.089539	309.208008
109.09671	65.012894
109.163551	45.04847
109.210426	20.469795
110.0718	75.77533
110.4095	20.143938
135.055344	3434.802979
135.070984	34.259686
135.078354	39.716698
136.063004	73.363281
151.07373	327.439545
187.016876	29.08028
227.028992	1810.640015
227.040558	95.257942
227.048264	17.811493
227.072769	31.066589
338.091003	101.291786
378.025269	39.88913
378.067383	52.918732
378.10318	17246.564453
378.126373	76.709167
378.140747	40.939713
378.863403	23.161583
379.07132	10.408986
379.128693	49.059162
380.583435	15.452318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212317
PEPMASS=180.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(N)c(N)c1
INCHI=InChI=1S/C9H13N3O/c1-12(2)9(13)6-3-4-7(10)8(11)5-6/h3-5H,10-11H2,1-2H3
INCHIAUX=IFXIZQSFJBDAAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212317
SCANS=834
107.060753	73958.53125
107.071938	3777.009521
107.557327	926.908325
107.792007	26.043337
108.0439	117.973198
125.071892	113.50827
135.055176	211875.40625
135.064072	3921.905273
135.071106	312.943085
135.092926	39.372746
136.012695	27.962175
136.239288	120.939369
180.112671	11112.723633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212318
PEPMASS=163.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212318
SCANS=835
100.034409	58.307583
102.033722	878.543518
103.040634	68.151276
106.02816	42.353683
107.06221	56.359734
108.044373	579.608521
108.066795	121.248672
110.060211	59.071613
116.039757	21.119217
117.014618	479.983856
117.045052	56221.601562
117.054459	352.858429
117.060318	530.409546
117.225227	21.726238
117.755699	80.252777
117.867569	40.379318
117.90184	30.981647
117.925644	19.803148
118.007317	21.640888
118.01358	19.182196
118.022514	35.231228
118.030907	27.76545
118.041466	891.325623
118.047562	448.603973
118.061401	1282.376099
118.067413	51.76907
118.076744	94.752197
118.499512	50.104126
118.531799	16.526241
118.800545	38.869492
119.030945	17.322731
119.039299	27.732283
119.049675	967.675903
119.060585	87248.820312
119.071075	1423.693237
119.074623	90.675835
119.078796	811.302368
119.148979	70.399368
119.568619	123.549652
119.653763	22.946466
119.822449	52.375668
119.865166	30.598852
119.870529	58.654884
119.928146	16.310793
120.027603	38.765018
120.045441	408.291687
120.057259	145.471298
120.077675	51.479862
120.186081	40.762844
120.308876	19.945187
120.566933	51.305447
130.040878	202.762207
135.055328	1099.020752
135.062622	206.992401
136.038467	37.435051
145.03981	6950.223145
145.050995	5377.016113
145.060608	397.476288
146.069977	179.451523
147.078644	36.600784
162.065353	473.076569
162.091949	66.557678
162.102921	50.090332
162.814621	111.857323
162.94249	130.968307
162.982361	31.036083
162.991425	26.322866
163.026062	761.102478
163.037415	826.129761
163.050415	197765.96875
163.063614	2030.78418
163.066254	592.47229
163.073257	584.408325
163.080963	128.300903
163.125305	44.627964
163.156799	22.319921
163.214645	50.256073
163.421341	146.118423
163.429306	131.976761
163.597305	17.548664
163.631729	24.300825
163.801239	39.441429
163.813187	59.583088
163.843826	19.264019
163.864105	27.011951
163.926788	39.690033
163.937653	89.999687
163.958496	186.334412
163.970581	46.00436
163.992569	19.538288
164.11142	120.008339
164.164581	18.14352
164.238785	16.886263
164.271637	136.870331
164.282898	68.539192
164.293732	27.73534
164.308716	22.808355
164.335571	51.4758
164.346664	17.255108
164.424393	20.991257
164.57132	42.25444
164.605453	43.620258
165.413086	57.180443
165.742508	44.861252
190.097885	1060.52771
190.125015	30.518026
623.740967	41.188477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212319
PEPMASS=220.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_2-pyrrolidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)N2CCCC2=O)cc1N
INCHI=InChI=1S/C11H13N3O2/c12-8-4-3-7(6-9(8)13)11(16)14-5-1-2-10(14)15/h3-4,6H,1-2,5,12-13H2
INCHIAUX=NAGSYLYCKUOAJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212319
SCANS=836
107.059624	263.724884
108.06765	272.604828
109.053604	62.003407
117.044884	4323.29541
118.03083	206.135376
119.059715	201.299164
127.055061	52.813034
128.050949	246.686172
129.044952	353.763794
135.055725	900.532471
141.04599	57.130188
145.040588	654.071472
151.053864	3644.315918
151.077942	218.644028
152.049286	420.366516
152.062103	262.645599
155.058319	195.437622
167.05928	99.459648
167.074173	1186.681763
167.082184	636.324524
168.067154	39.82235
168.0737	167.787598
177.057098	1498.81604
178.064575	3102.563477
179.061768	547.475464
193.07608	304.059662
194.082932	3166.923828
194.103668	86.414185
194.845245	53.443832
195.034744	31.356205
195.077209	134.053238
195.091736	85809.023438
195.108154	1866.239502
195.116425	103.330246
195.125687	209.521515
195.243607	25.672056
195.679214	19.33095
195.83429	41.701557
195.87056	19.331766
196.017593	62.489174
196.055893	38.458427
196.075806	590.210022
196.329224	61.101044
197.131088	28.436327
197.874847	12.629272
254.089493	49.162102
298.095428	20.350035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212320
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212320
SCANS=837
101.04229	22.282124
102.046295	951.200989
103.054329	17199.222656
104.075485	191.169418
105.044106	1141.098877
106.065102	15020.12793
106.07309	219.704498
109.103333	825.57666
115.054321	5157.547363
116.062553	52.1534
117.070213	10918.165039
118.065582	69.447853
119.07106	83.875748
119.085609	80809.0
119.09362	1607.896484
119.100311	73.164337
119.753769	142.451309
119.920799	21.446932
120.080948	8438.337891
121.088478	67493.265625
121.098427	601.138184
121.754417	153.230392
134.094772	106.795288
136.101273	44.204998
136.11203	50897.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212321
PEPMASS=288.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1N
INCHI=InChI=1S/C15H17N3O3/c16-11-3-2-10(8-12(11)17)15(21)18-6-5-9-1-4-13(19)14(20)7-9/h1-4,7-8,19-20H,5-6,16-17H2,(H,18,21)
INCHIAUX=JHMMSWZCYZWSAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212321
SCANS=838
107.061089	14264.521484
107.069298	217.130905
108.056831	155.945312
118.065269	1583.122803
120.080772	1063.099609
128.049835	7411.808594
129.102371	546.825623
135.046097	91.503975
135.055008	43543.875
135.06723	415.353455
138.095123	1664.969604
140.106567	268.827972
145.041122	159.83638
146.060547	2618.121582
183.152115	151.496017
184.144058	596.358521
253.098236	635.840088
254.093582	104.269753
254.128067	5612.322266
254.141144	125.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212322
PEPMASS=262.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)Nc2cccc(Cl)c2)cc1N
INCHI=InChI=1S/C13H12ClN3O/c14-9-2-1-3-10(7-9)17-13(18)8-4-5-11(15)12(16)6-8/h1-7H,15-16H2,(H,17,18)
INCHIAUX=PMLHTPBWJKLHMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212322
SCANS=839
103.054535	75.24762
105.069336	115.217216
107.060638	6357.415527
107.071098	216.627045
109.076805	3733.074219
110.097336	134.562317
112.076698	78.198647
120.081146	741.277405
122.095833	310.668701
128.10408	138.400925
129.102722	2647.288086
134.965469	36.88998
135.030746	29.849295
135.05545	14184.689453
135.071014	144.75
136.065628	55.509033
139.093826	62.507347
140.106201	3462.604248
156.147888	1391.193481
168.058441	182.944901
174.157013	63.623058
185.164627	937.45636
256.089172	153.31369
256.144318	3108.564941
256.204529	215.239014
649.770081	95.418915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212323
PEPMASS=286.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1N
INCHI=InChI=1S/C17H23N3O/c18-14-2-1-13(6-15(14)19)16(21)20-17-7-10-3-11(8-17)5-12(4-10)9-17/h1-2,6,10-12H,3-5,7-9,18-19H2,(H,20,21)
INCHIAUX=VXQFPOWEPASJAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212323
SCANS=840
102.047241	52.446209
103.054428	1366.075439
104.049408	2386.629395
105.045395	576.586182
105.050652	37.034256
105.05761	7777.372559
105.066811	45.702816
105.074768	95.869095
106.065445	2065.51001
106.074203	53.67186
107.060448	1549.041138
107.073318	459.913116
108.045189	81.94854
108.06945	21.116899
108.08017	879.419678
108.08522	70.158539
108.11805	55.441006
110.060036	2600.605713
110.074669	55.381252
114.091972	82.866669
116.048706	129.072723
117.056839	91.037056
117.063042	23.518642
118.052567	675.534729
118.065948	1876.103027
119.052322	92.957237
119.060379	9267.772461
119.067192	143.610306
119.072823	1339.845947
119.081429	83.261276
119.884468	125.652206
120.055939	10960.427734
120.068314	112.48027
120.080719	29815.322266
120.091728	458.081421
120.096275	44.136143
120.271225	47.5499
120.675529	37.321854
120.696602	51.950237
120.961243	40.747566
121.052711	157.48999
121.076363	173.734726
121.088684	3069.306885
121.09993	97.149719
122.093849	62.915897
124.0756	112.368324
126.061516	85.877853
126.080002	90.862404
126.091225	4222.494629
126.103081	168.4142
129.102341	1081.572754
132.068222	307.206421
133.076218	17266.857422
133.085663	178.466583
133.091064	42.273228
133.096313	277.036804
134.069733	32.389015
134.074432	391.772858
134.088486	517.574402
134.097321	22.459173
134.833221	23.648682
135.092148	4086.750244
135.100937	98.436905
135.110016	39.826508
136.09877	344.353302
148.082382	188.455719
148.088837	421.038757
156.148834	28.83555
166.065063	22.528801
168.07962	98.485939
169.086777	142.683701
171.148895	1327.400269
171.15419	345.403625
174.159546	30.399769
181.077011	194.412964
181.0858	192.594788
182.082474	65.281525
182.097305	24.128845
183.092438	37.258385
196.087372	75.486771
196.093735	22.166658
196.100662	67.407318
197.096176	35.185093
197.10643	31.57575
197.126663	106.711349
197.129929	51.236923
198.106613	227.494553
198.113327	61.702873
211.07579	43.689369
211.127441	27.826866
212.131332	217.81517
213.136658	62.062397
214.135788	43.020367
224.116501	53.933105
226.121307	1453.674194
226.12822	38.381313
239.127747	22.993311
240.126144	21.986258
240.134506	179.490204
240.140503	78.666168
240.971817	33.463345
241.06694	27.587849
241.144775	55554.3125
241.157608	194.960464
241.162628	210.812851
241.169281	129.186935
241.185562	41.825172
241.315262	20.733515
242.138367	140.731308
242.159821	51.589661
242.168564	112.739792
242.185318	57.506355
242.454025	20.904913
243.147125	38.804173
244.655289	22.837975
777.420959	21.023693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212324
PEPMASS=375.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(N=Nc2ccc(NC(=O)c3ccc(N)c(N)c3)cc2)cc1
INCHI=InChI=1S/C21H22N6O/c1-27(2)18-10-8-17(9-11-18)26-25-16-6-4-15(5-7-16)24-21(28)14-3-12-19(22)20(23)13-14/h3-13H,22-23H2,1-2H3,(H,24,28)
INCHIAUX=ZIHJJHITHIFRCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212324
SCANS=841
105.070526	369.171906
106.064804	91.803017
119.085358	515.712952
120.088478	262.190918
131.08606	274.13916
132.080246	97.919998
133.101578	794.994568
147.117035	961.305786
148.111206	246.013596
157.098969	70.889641
158.105469	30.586126
160.126358	154.251053
161.119034	102.108589
161.129105	91.311119
173.134155	95.784866
174.127609	513.132019
188.156509	197.768066
189.160233	245.809311
190.160339	582.035461
203.179276	4825.178711
216.174911	262.271332
217.195755	362.740692
218.188446	94.061256
230.188751	666.557617
246.221924	4258.382812
262.213989	13.959697
262.25296	108559.757812
262.273193	2457.228516
262.379547	66.224854
263.206787	26.240747
263.232788	13.95268
263.404663	16.772078
263.596344	44.629284
263.610931	29.6017
265.104797	15.806735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212325
PEPMASS=262.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-tri-tert-butylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(c(N)c(c1)C(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C18H31N/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11H,19H2,1-9H3
INCHIAUX=REJGDSCBQPJPQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212325
SCANS=842
108.079735	3677.042969
123.092606	110.865311
142.134216	4922.660156
152.108902	5629.425781
222.161484	536.661377
223.144485	168.118118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212326
PEPMASS=136.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212326
SCANS=843
102.046295	523.395264
103.053947	4992.612793
103.064148	420.152222
105.044167	483.939575
106.065453	5667.759277
106.072693	101.043251
107.073204	59.033859
107.086205	88.026299
115.05471	2389.201416
115.062309	189.376526
117.069748	3682.138672
118.076988	240.263733
119.085464	30599.013672
119.097824	627.621521
120.080292	2939.726807
121.088524	19793.306641
121.706841	95.141907
122.085754	141.65097
134.094727	258.747742
136.112228	19235.248047
137.095963	442.618042
137.120743	153.318726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212327
PEPMASS=350.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2ccc(C(=O)O)c(Br)c2)cc1
INCHI=InChI=1S/C15H12BrNO4/c1-21-11-5-3-10(4-6-11)17-14(18)9-2-7-12(15(19)20)13(16)8-9/h2-8H,1H3,(H,17,18)(H,19,20)
INCHIAUX=JJUNQNXQOQCRPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212327
SCANS=844
119.013535	104.593819
122.060364	3446.470215
122.069328	156.225952
125.059998	209.248245
142.703049	67.790466
142.949112	1993.969604
142.958267	112.117188
144.947189	426.75058
149.023315	755.50116
182.943985	692.580566
198.939026	1871.822998
200.938217	554.233032
200.950836	216.763107
202.954758	94.958168
216.952576	181.009476
226.933517	9731.526367
227.949326	113.823303
228.931366	4018.262939
228.952484	96.646599
304.129425	102.989052
316.986725	157.994522
331.992737	330.854553
333.996246	190.282257
349.984772	158.209534
350.002594	26982.542969
351.432648	14.748631
352.001495	10898.808594
352.016907	278.025421
1038.00061	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212328
PEPMASS=401.996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)c(Br)c1
INCHI=InChI=1S/C16H11BrF3NO3/c17-13-7-10(15(23)24)3-6-12(13)14(22)21-8-9-1-4-11(5-2-9)16(18,19)20/h1-7H,8H2,(H,21,22)(H,23,24)
INCHIAUX=CAHYVVXLDFYKAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212328
SCANS=845
109.044426	543.0
123.287758	106.0
123.923355	96.0
129.09729	87.0
129.102875	808.0
139.03566	136.0
142.00705	151.0
150.694885	53.0
159.042099	11381.333008
159.057877	57.0
159.930603	61.0
160.051788	95.0
160.286331	23.0
160.30423	15.0
160.44545	55.0
160.990997	20.0
166.005402	74.0
201.380768	13.0
226.936081	187.0
228.931046	631.0
229.14502	20.0
229.556519	13.0
229.806442	42.0
248.81958	13.0
309.759216	13.0
314.955444	75.0
329.05188	150.0
331.043976	346.0
358.027863	116.0
365.997498	80.0
401.112183	104.0
401.20343	80.0
401.282074	106.0
401.996918	4823.036621
402.039948	102.0
402.084656	266.0
402.790497	55.0
403.257141	98.0
403.373871	32.0
403.960785	63.0
403.992523	2416.150635
404.071289	43.0
404.087067	28.0
404.140747	28.0
405.031616	169.0
408.760498	65.0
501.520447	13.0
533.805969	13.0
599.612427	13.0
639.005615	13.0
639.164429	13.0
660.011108	13.0
677.524414	13.0
693.247498	13.0
711.880554	13.0
854.566467	13.0
896.406311	13.0
981.923889	13.0
996.644775	13.0
1002.96167	13.0
1044.020752	13.0
1120.64624	13.0
1121.151001	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212329
PEPMASS=416.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C(=O)O)cc1Br
INCHI=InChI=1S/C17H13BrF3NO3/c1-22(9-10-2-5-12(6-3-10)17(19,20)21)15(23)13-7-4-11(16(24)25)8-14(13)18/h2-8H,9H2,1H3,(H,24,25)
INCHIAUX=HXPFSUCMEASCKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212329
SCANS=846
109.045265	566.919189
109.064323	32.563828
129.101913	645.556641
129.111618	22.937479
139.035172	69.384964
142.950607	87.3974
156.149216	35.42572
159.030823	123.066574
159.041779	40669.730469
159.056976	626.937439
159.065186	29.90177
159.115326	25.329506
159.663483	13.631498
159.799393	14.693308
159.841446	14.188091
159.865967	19.406841
159.910751	10.288087
159.930588	15.05092
159.95047	20.564806
160.123352	13.975029
160.159088	10.111065
160.224701	15.456449
160.419586	21.929426
160.775879	10.606965
182.955566	29.464434
198.93985	124.980309
212.952316	33.069042
226.934296	786.884277
228.931091	268.00177
239.964447	1157.200562
239.972839	10.850198
240.948669	268.224823
241.962921	585.306213
241.974396	82.70887
242.947769	481.915375
271.972229	55.119133
288.002777	30.861629
298.006836	179.701675
299.009796	150.888626
300.006134	448.921204
343.065216	607.630676
344.059357	40.688324
345.063049	1731.603882
345.076996	64.44693
346.059814	52.071545
369.047424	15.034027
369.194916	35.801441
370.052979	27.187109
371.045105	30.236036
380.185333	39.49155
414.104675	118.865196
415.100708	20.781235
415.106812	66.285294
415.86261	29.135626
415.968323	31.384674
415.984833	59.458164
416.010284	23741.4375
416.035461	107.426956
416.08786	94.180351
416.098785	214.901001
416.104797	390.102692
416.118896	21.29682
416.17157	18.333376
417.033905	260.008148
417.115479	29.800404
417.185028	16.044706
417.652863	39.758003
417.768768	22.327698
417.927582	22.465559
418.008057	11400.553711
418.047516	112.518745
418.268219	17.706112
418.615204	25.563393
419.006805	42.762886
434.016266	40.432003
435.021362	30.718119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212330
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212330
SCANS=847
104.991058	15.0
128.395142	15.0
137.116333	12.0
142.949341	5043.0
144.11853	17.0
144.946884	177.0
144.950363	103.0
146.488815	15.0
148.076553	103.0
154.937042	186.0
155.949402	107.0
167.46965	13.0
178.566071	13.0
181.929245	145.0
182.86467	15.0
182.944046	266.0
189.101608	15.0
195.328979	13.0
198.935669	1010.800415
200.935272	184.0
213.449188	15.0
213.467545	13.0
216.948914	137.0
226.918015	176.0
226.934402	3853.0
226.949402	174.0
228.932083	933.0
251.612015	13.0
256.337585	15.0
260.751923	13.0
262.16394	15.0
263.146454	15.0
266.67926	15.0
271.067596	15.0
271.991516	4720.178711
272.009674	119.0
273.990692	706.0
274.002655	99.0
274.356354	27.0
285.571777	12.0
287.709656	15.0
289.064575	12.0
290.679688	12.0
303.19342	12.0
307.10025	13.0
315.446228	12.0
325.296295	12.0
335.18277	13.0
346.759735	13.0
355.091827	13.0
372.319397	13.0
430.925049	13.0
433.955963	15.0
447.367584	13.0
454.906677	16.0
454.933472	15.0
456.918793	13.0
458.15509	13.0
471.441589	13.0
482.665649	15.0
484.987183	15.0
521.747742	15.0
528.102478	15.0
534.967834	15.0
536.029114	15.0
538.752441	12.0
544.102661	15.0
553.211426	15.0
567.308044	12.0
571.625732	13.0
622.079041	15.0
637.22821	15.0
637.910278	15.0
648.841675	13.0
650.555054	15.0
651.420654	12.0
673.687012	13.0
684.787903	15.0
689.943298	12.0
714.31311	12.0
715.724182	15.0
742.576965	15.0
773.484619	13.0
785.657837	15.0
828.759277	15.0
839.336792	15.0
890.059998	15.0
915.94165	15.0
930.410278	12.0
955.546875	13.0
967.605591	13.0
969.463013	13.0
982.849365	12.0
990.861938	13.0
994.444519	12.0
1001.092346	15.0
1019.362732	15.0
1020.083374	13.0
1021.028198	15.0
1021.670715	15.0
1028.731079	12.0
1182.076416	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212331
PEPMASS=271.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(C(=O)O)c(Br)c1
INCHI=InChI=1S/C10H10BrNO3/c1-12(2)9(13)6-3-4-7(10(14)15)8(11)5-6/h3-5H,1-2H3,(H,14,15)
INCHIAUX=JESWCCKNPGPPGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212331
SCANS=848
198.938599	1135.332275
226.933533	2720.169922
271.99173	4695.964355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212332
PEPMASS=336.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_isoamylamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1ccc(C(=O)O)c(Br)c1
INCHI=InChI=1S/C13H16BrNO3/c1-8(2)5-6-15-12(16)9-3-4-10(13(17)18)11(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
INCHIAUX=RMFWVJOKSVQAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212332
SCANS=849
120.044365	352.084961
142.949203	3793.733154
144.947113	524.692444
182.942627	521.18689
198.938843	2655.5979
200.938461	313.583099
216.950928	289.382446
226.934433	10778.453125
226.958511	70.928459
227.826874	33.461048
228.931839	1400.545898
228.943893	183.006363
319.991547	19603.744141
321.989655	3534.498535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212333
PEPMASS=319.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1ccc(C(=O)O)c(Br)c1
INCHI=InChI=1S/C14H10BrNO3/c15-12-8-9(6-7-11(12)14(18)19)13(17)16-10-4-2-1-3-5-10/h1-8H,(H,16,17)(H,18,19)
INCHIAUX=CROMSBLAJGJQFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212333
SCANS=850
125.005684	63.923298
142.949341	485.975403
154.949966	58.127171
156.964966	432.383301
159.040054	49.368484
182.943024	1113.072388
184.941162	89.545975
198.936234	313.411224
200.955322	292.294403
225.950531	157.320038
226.933319	2315.068115
226.944824	186.881348
226.99736	38.532825
227.950882	44.440331
228.226959	32.227722
228.932343	531.025391
243.825592	17.920246
243.960526	5022.873047
245.951859	80.532768
245.958313	592.862183
271.992188	147.47673
313.919434	55.240913
314.038818	18073.496094
315.051239	208.820847
316.036102	3551.278076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212334
PEPMASS=241.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212334
SCANS=851
120.043564	243.0
131.046127	83.0
143.26004	13.0
154.947845	171.0
155.038712	117.0
156.947388	77.0
156.965286	611.0
157.830185	73.0
158.956879	86.0
158.963348	232.0
162.010925	13.0
178.818008	13.0
180.076141	101.0
182.943466	2220.0
184.941269	449.0
184.954086	108.0
185.04808	56.0
198.940994	83.0
199.94577	103.0
200.95372	680.0
200.961975	101.0
202.952896	126.0
206.900909	13.0
216.951218	147.0
216.969727	83.0
225.949478	279.0
226.933838	3026.505859
227.931747	92.0
228.931229	595.598816
243.364746	97.0
243.931061	35.0
243.960587	3168.552246
244.984528	38.0
245.028778	133.0
245.286987	27.0
245.957367	1116.086914
246.871185	13.0
247.819687	12.0
248.406006	27.0
249.799118	57.0
286.007202	102.0
291.086823	98.0
293.212952	187.0
297.271729	13.0
309.527069	13.0
325.384094	55.0
327.97583	25.0
328.053467	19023.058594
328.086792	40.0
328.300171	20.0
328.895203	49.0
329.037628	94.0
329.242798	33.0
329.317932	109.0
329.408112	32.0
329.46228	11.0
330.051788	5862.508789
330.068817	183.333328
330.089752	180.0
330.720673	47.0
331.87558	15.0
332.99527	13.0
338.827148	18.0
348.062408	124.0
358.117004	13.0
492.807678	13.0
504.098389	13.0
591.486816	38.0
604.94696	13.0
713.356323	13.0
744.906982	13.0
750.644836	13.0
764.269165	13.0
827.041992	11.0
856.771667	11.0
1101.90271	13.0
1102.424194	13.0
1108.6698	15.0
1152.243774	13.0
1157.538452	13.0
1161.4104	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212335
PEPMASS=362.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-bromoterephthalic acid_2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)c2ccc(C(=O)O)cc2Br)c(C)c1
INCHI=InChI=1S/C17H16BrNO3/c1-9-6-10(2)15(11(3)7-9)19-16(20)13-5-4-12(17(21)22)8-14(13)18/h4-8H,1-3H3,(H,19,20)(H,21,22)
INCHIAUX=YAKFCBYVBHBKHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212335
SCANS=852
105.070854	98.690971
120.080315	142.51004
129.103821	150.832825
180.929413	156.233597
182.946274	143.089294
212.95282	247.80452
214.968735	63.336082
240.948959	2395.734131
242.946777	473.887543
319.99118	29.052324
362.03775	5096.186523
362.195129	48.202904
363.243774	75.291107
364.037201	2730.978516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212336
PEPMASS=190.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212336
SCANS=853
100.032867	425.177032
102.049156	279.713989
103.030678	83.430428
103.052956	123.667145
104.049919	5455.499023
104.064117	14.467861
109.044655	914.043091
109.052322	71.885712
114.211006	97.083885
115.042122	200.613693
116.05088	279.028137
116.977158	66.34742
117.046814	108.74752
117.057678	34756.902344
117.068787	428.677551
118.04879	67.913544
118.077538	157.892746
119.060799	46.822628
119.084587	76.951851
123.661697	108.397293
130.039291	86.048515
130.065781	3315.588379
132.04451	32012.136719
132.051712	1677.213135
132.05838	438.890686
133.040222	110.897354
143.035721	106.825745
145.052719	7212.387695
146.039062	1395.813843
146.060013	44974.546875
146.069427	3056.507568
146.078537	887.12677
147.212555	656.420471
147.503052	33.505959
158.061859	221.609726
159.040421	1335.859253
159.066513	56.002556
174.055038	12800.804688
174.070496	105.133415
175.063278	44636.808594
175.08078	91.478233
190.067001	45.353096
190.086594	112786.296875
190.102966	542.59082
190.111267	1135.092163
190.268616	51.848801
190.389084	31.419924
190.486664	82.532463
190.495285	60.638805
190.756302	16.291367
190.983902	41.471252
190.992584	16.086348
191.39949	32.045555
191.455551	10.040892
191.507584	114.703888
191.695343	21.4011
191.762527	27.070957
358.342682	120.485481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212337
PEPMASS=349.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C20H32N2O3/c1-17-16-21-15-14-18(17)22-19(23)12-10-8-6-4-2-3-5-7-9-11-13-20(24)25/h14-16H,2-13H2,1H3,(H,24,25)(H,21,22,23)
INCHIAUX=RBHVOTMXSHEGNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212337
SCANS=854
109.101295	68.485939
111.116753	41.157833
121.10228	57.637444
135.117218	23.469942
152.142426	19.768419
199.155243	21.818674
255.193115	29.918272
317.212769	49.040852
317.223328	1391.993042
318.222565	129.648895
349.019653	12.996311
349.169525	11.522861
349.231995	59.472546
349.248352	33638.3125
349.267426	393.49826
349.275421	53.406818
349.283905	15.624826
349.314453	29.336197
349.474457	10.108335
349.641846	16.713806
350.204468	22.924042
350.242371	44.847233
350.279755	13.869391
350.384918	11.113022
350.445679	19.723869
350.561676	11.750292
350.684814	14.644135
350.799591	15.832461
351.032837	11.578713
351.244232	33.148571
351.25177	141.435242
351.411713	25.288366
351.485931	14.340237
351.641724	19.163715
351.784576	10.539718
352.456512	11.600224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212338
PEPMASS=195.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212338
SCANS=855
102.033005	96.140121
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195.108444	4906.731445
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195.741592	46.659943
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195.825134	97.699005
195.845413	95.418472
195.866165	25.178053
195.923065	32.628086
196.004623	51.748501
196.012756	45.792946
196.038925	76.896828
196.073898	956.846069
196.115829	194.041367
196.122162	207.102112
196.127563	65.883202
196.139877	40.967346
196.288406	28.43119
196.312439	26.71097
196.343323	39.195454
196.434219	115.047325
196.45314	57.087658
196.46434	32.752804
196.480331	82.295532
196.48761	78.201042
196.516998	65.678551
196.578918	39.113789
196.601593	84.759468
196.993622	44.755669
197.082581	24.097826
197.095383	59.579487
197.172333	84.532547
197.183334	29.740404
197.458481	74.211212
206.071365	61.244171
785.481506	43.919411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212339
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C16H31NO3/c1-17(2)15(18)13-11-9-7-5-3-4-6-8-10-12-14-16(19)20/h3-14H2,1-2H3,(H,19,20)
INCHIAUX=AURNCULKHKPSDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212339
SCANS=856
107.089272	149.542053
108.044968	376.70697
110.06012	3724.808594
120.045883	492.410675
135.117218	163.033478
136.039413	272.558411
148.074646	144.446518
164.072556	99.672646
177.164902	245.417969
195.175842	482.003326
255.19664	1456.891357
273.207001	113.40654
332.222076	9375.124023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212340
PEPMASS=364.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)CCCCCCCCCCCCC(=O)O)cc1
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INCHIAUX=QQUWRSSVTYOEAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212340
SCANS=857
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1087.534058	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212341
PEPMASS=360.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YNVYQUPWYHSTDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212341
SCANS=858
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1101.693726	15.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212342
PEPMASS=382.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YNVYQUPWYHSTDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212342
SCANS=859
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212343
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212343
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212344
PEPMASS=378.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CCCCCCCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C22H35NO4/c1-27-20-16-14-19(15-17-20)18-23-21(24)12-10-8-6-4-2-3-5-7-9-11-13-22(25)26/h14-17H,2-13,18H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=WIGAPIAOEUHNIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212344
SCANS=861
105.532478	14.0
126.233154	14.0
129.104431	129.0
147.738464	14.0
153.116486	14.0
153.132034	135.0
163.140427	14.0
175.432037	14.0
176.223419	11.0
177.870178	14.0
189.447571	11.0
198.830505	14.0
205.340775	11.0
223.171997	160.0
229.394852	11.0
231.483368	11.0
236.808929	14.0
259.313324	14.0
262.275757	11.0
263.477692	11.0
271.999176	11.0
274.223541	144.0
300.965698	14.0
308.196381	109.0
308.433563	14.0
317.230957	210.0
318.185577	11.0
318.768555	14.0
326.010254	11.0
330.277832	79.0
332.909027	14.0
349.293915	130.0
350.219147	142.0
350.228943	510.0
351.301636	24.0
354.653687	17.0
358.274323	112.0
359.199463	14.0
373.204651	11.0
382.202881	11.0
393.785278	11.0
397.53418	11.0
417.199249	14.0
425.115265	14.0
441.672089	11.0
444.594788	11.0
447.314484	14.0
512.316284	14.0
546.112183	11.0
548.64032	11.0
550.908752	14.0
593.046265	12.0
625.735168	11.0
631.093628	65.0
631.152832	11.0
636.53833	11.0
662.046082	14.0
665.396423	14.0
674.339233	11.0
677.753174	14.0
718.533569	14.0
776.037415	16.0
817.045044	12.0
857.359985	14.0
862.721313	11.0
906.762024	14.0
939.476746	11.0
951.43396	11.0
951.860352	11.0
969.462646	11.0
1009.477844	14.0
1015.975342	11.0
1022.222595	14.0
1053.623535	14.0
1067.39209	11.0
1094.615479	11.0
1120.078003	11.0
1130.657593	11.0
1162.802002	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212345
PEPMASS=376.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CCCCCCCCCCCCC(=O)O)c(C)c1
INCHI=InChI=1S/C23H37NO3/c1-18-16-19(2)23(20(3)17-18)24-21(25)14-12-10-8-6-4-5-7-9-11-13-15-22(26)27/h16-17H,4-15H2,1-3H3,(H,24,25)(H,26,27)
INCHIAUX=GJCBYEVCVBJZKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212345
SCANS=862
102.129562	175.807159
107.085251	867.531799
110.096237	229.148102
111.117271	199.462997
114.093269	229.589783
121.101448	1297.687012
124.112587	795.119873
135.117432	762.617737
138.127625	1814.126099
142.12146	306.684692
166.155807	151.809372
170.155685	248.099747
177.165115	638.172852
184.171341	404.983917
194.190887	2453.167725
195.173996	126.021652
212.200958	192.605713
222.144745	18.986485
222.185471	19107.013672
222.215134	29.124855
240.195236	1940.714966
255.198212	784.240479
282.278778	1266.34314
310.27359	40633.613281
310.293549	137.951141
311.442535	56.484608
312.451965	18.339815
341.264801	1803.589478
341.277039	107.869034
342.299622	10715.810547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212346
PEPMASS=350.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCCCCCCC(=O)Nc1ccccc1O
INCHI=InChI=1S/C20H31NO4/c22-18-14-12-11-13-17(18)21-19(23)15-9-7-5-3-1-2-4-6-8-10-16-20(24)25/h11-14,22H,1-10,15-16H2,(H,21,23)(H,24,25)
INCHIAUX=BJJPDFRTVVSVOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212346
SCANS=863
102.091736	149.474792
104.070641	985.857849
107.08567	285.006348
109.102058	140.880829
110.096237	191.29213
121.102905	459.049927
124.113358	262.744141
129.10231	14595.166016
130.119263	129.835266
135.116653	262.565918
138.127472	432.371674
143.082108	271.843079
151.147217	168.329468
152.143799	506.200592
159.041992	8394.72168
174.051361	293.916687
175.107132	221.576035
176.068832	1267.638306
177.163986	696.631287
194.190948	791.285889
209.201599	343.337677
211.217941	1174.879761
220.173767	227.19574
222.185242	5442.174316
240.197525	722.389648
255.195129	608.147034
268.227295	843.511047
300.258728	185.738876
303.770782	1444.550537
366.815308	314.264496
384.287537	123.244675
398.231476	5898.564453
414.852142	4817.044922
429.318359	11940.518555
429.345947	387.76886
429.381042	96.448639
430.259308	1544.395752
430.579529	36.889053
430.864502	10775.986328
431.257629	395.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212347
PEPMASS=408.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic acid_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CCCCCCCCCCCCC(=O)O)cc1OC
INCHI=InChI=1S/C23H37NO5/c1-28-20-16-15-19(17-21(20)29-2)18-24-22(25)13-11-9-7-5-3-4-6-8-10-12-14-23(26)27/h15-17H,3-14,18H2,1-2H3,(H,24,25)(H,26,27)
INCHIAUX=VIPPZFUPHWBUDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212347
SCANS=864
100.075783	1505.207886
100.112671	103.127121
102.092079	74.186295
105.07058	308.573303
107.085709	3106.221191
108.081055	90.296875
109.100883	3318.610352
109.110832	291.878937
110.096748	4338.010742
111.080719	1089.194214
111.117004	2374.630127
112.111267	266.422668
113.095558	394.994476
114.091362	4935.587891
114.100883	95.682045
114.129158	195.339569
116.105072	261.117889
116.11039	122.073669
119.088135	460.440247
120.081497	1259.157104
121.101349	5088.720703
122.096092	166.509308
123.080757	138.45636
123.116104	495.599243
124.112289	6299.703613
124.125511	235.619812
125.09684	939.117493
126.128052	259.264252
128.107498	3473.665283
128.119965	65.144318
129.101868	91.138878
131.085556	463.131775
132.081696	119.968681
133.102753	193.934692
134.097748	130.308197
135.116852	2795.974854
135.122375	175.712006
136.111481	298.296082
138.127792	8454.691406
139.111206	441.600861
142.123184	2912.932861
142.134064	204.519089
145.101913	209.387665
148.111618	120.31031
149.133057	290.158478
151.148956	408.090546
152.143646	5451.561035
152.154495	229.755188
153.128098	92.756149
153.134796	84.805847
154.121582	154.523849
156.138626	1741.996826
158.153946	75.025925
159.118027	91.724365
161.132568	333.688721
162.128082	88.979729
164.139816	114.139191
166.159332	107.551605
170.154449	725.028076
177.1633	3277.787842
184.16951	660.597351
185.175674	112.304092
187.148056	568.983704
188.153717	121.372818
194.190948	10441.824219
194.204788	100.856659
195.175232	1594.381348
195.183029	312.584747
198.183853	282.165283
198.218643	165.763535
204.17691	467.154602
205.157562	79.477539
205.177032	163.381027
213.203934	79.15081
222.185226	2664.51123
222.203629	86.171753
222.22258	368.743683
223.170349	544.058838
224.173096	141.548279
226.220093	113.31369
227.199936	819.792664
228.203522	242.316956
237.186707	90.137848
240.195984	474.374084
240.231567	2274.067383
250.215485	247.113586
255.195557	5990.443359
255.206863	91.985367
256.762665	153.733078
268.226868	4037.275146
268.238647	203.462311
273.206116	1395.985229
282.241028	282.113953
282.279114	5911.553711
292.264282	248.904236
300.252594	670.338074
301.25473	148.478668
309.992767	75.04837
310.210724	79.584335
310.238098	70.590691
310.247223	81.529625
310.274048	184846.09375
310.294586	3507.452881
310.79718	159.7883
311.167419	85.953812
311.263794	196.904221
311.301453	186.040207
311.528229	72.779808
312.61264	63.708366
341.26535	1071.221802
341.936249	77.099426
341.971405	110.24929
342.244415	1373.270386
342.262512	207.328751
342.279297	99.202332
342.300385	184406.78125
342.322388	3311.21167
342.839996	91.959717
342.849701	149.751312
342.994843	73.175674
343.316376	123.608543
343.473267	162.369431
343.655853	118.753952
343.716644	198.469467
343.875916	86.057716
344.259033	1726.797363
344.411346	79.264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212348
PEPMASS=172.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-amino-6-bromopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=BrC1=CC=CC(N)=N1
INCHI=InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)
INCHIAUX=BKLJUYPLUWUEOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212348
SCANS=865
101.651428	60.0
104.933167	72.0
111.015022	1037.0
111.056084	2398.0
111.80246	66.0
115.54319	84.0
116.260117	60.0
128.931412	576.0
129.801361	60.0
133.775085	60.0
137.912003	60.0
153.957214	60.0
155.945236	5499.846191
162.010895	84.0
164.458969	84.0
167.974091	84.0
172.970566	23591.21875
173.047775	92.0
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174.397461	100.0
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177.215012	301.0
179.650726	92.0
188.963486	84.0
215.593216	84.0
228.729248	84.0
231.884979	84.0
234.330872	60.0
255.503464	84.0
278.723236	60.0
287.347443	84.0
290.979645	60.0
349.713928	60.0
375.526398	60.0
386.390198	84.0
393.598297	60.0
406.122711	84.0
423.911377	60.0
482.127411	84.0
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497.238464	84.0
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514.647156	60.0
518.059021	84.0
528.477783	60.0
534.648071	84.0
548.228149	60.0
562.11261	84.0
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603.634094	84.0
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607.065552	60.0
614.346863	84.0
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650.378601	84.0
652.302612	60.0
660.043152	84.0
672.252625	60.0
675.073547	60.0
761.492798	60.0
762.030334	84.0
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801.799255	60.0
806.395386	84.0
821.30658	60.0
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842.233032	84.0
850.897217	60.0
855.539917	60.0
856.054504	60.0
914.15509	84.0
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924.803894	84.0
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1027.844604	60.0
1054.317261	60.0
1079.969971	84.0
1095.01062	84.0
1163.916626	84.0
1198.755493	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212349
PEPMASS=324.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1
INCHI=InChI=1S/C21H13N3O/c22-13-14-9-11-15(12-10-14)21(25)24-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-12H,(H,23,24,25)
INCHIAUX=COYDCHRAEIFJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212349
SCANS=866
102.033951	5147.386719
102.042946	250.917679
102.047768	67.965858
120.044861	1657.320557
120.052193	36.603725
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130.040466	5257.552734
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196.018768	76.982468
196.045319	56.090538
196.059525	62.106358
196.075912	53735.832031
196.093536	237.67395
196.099884	39.485443
196.110443	50.340591
196.270432	27.319597
196.312637	10.775191
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196.96875	34.710281
197.004822	22.550488
197.027542	12.838589
197.033066	28.388073
197.050461	22.322472
197.158173	48.291054
197.204788	22.931696
197.221375	22.695234
197.24353	23.518538
197.265381	16.135418
197.335403	14.411348
197.541397	21.569546
197.591736	12.560835
197.657654	29.727564
197.762146	18.82761
197.981033	17.230913
198.133438	26.922153
324.113098	21784.248047
324.131622	236.825745
324.148163	65.695251
324.178131	47.15564
325.099304	75.860489
325.129395	143.906769
325.14743	30.375874
325.512909	18.49346
326.220337	61.191452
327.105957	13.989727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212350
PEPMASS=300.998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1
INCHI=InChI=1S/C14H9BrN2O/c15-12-5-7-13(8-6-12)17-14(18)11-3-1-10(9-16)2-4-11/h1-8H,(H,17,18)
INCHIAUX=MAUUVEMBTRYNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212350
SCANS=867
102.034027	3313.78125
102.04818	200.545532
104.049446	263.826172
105.033554	109.530373
120.044243	1184.983765
130.028992	19358.091797
130.040283	2800.234131
130.059158	10.590859
131.112915	19.083548
142.134369	27.955809
159.039307	142.834396
169.96051	104.241409
197.956329	122.621109
222.079559	1147.943604
300.06369	196.697784
300.996826	8506.539062
301.015045	192.352753
302.202759	52.490646
303.006134	108.903885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212351
PEPMASS=319.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(C#N)cc1
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016212351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212351
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319.117859	99.803085
319.130554	189.44957
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320.585602	31.931
320.608398	45.816864
320.70993	10.928754
320.789185	10.134485
320.895386	11.345561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212352
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212352
SCANS=869
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876.188538	148.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212353
PEPMASS=217.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YAKOUCKNNNLXIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212353
SCANS=870
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347.134064	69.357468
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212354
PEPMASS=175.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=CPSNYKXHMCDALW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212354
SCANS=871
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212355
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212355
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212356
PEPMASS=297.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2ccc(C#N)cc2)ccc1O
INCHI=InChI=1S/C17H16N2O3/c1-22-16-10-12(4-7-15(16)20)8-9-19-17(21)14-5-2-13(11-18)3-6-14/h2-7,10,20H,8-9H2,1H3,(H,19,21)
INCHIAUX=ROJIJJPRWVEPLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212356
SCANS=873
102.033897	3887.515137
103.019577	51.347282
104.049866	3982.381348
104.056786	46.462418
104.07412	15.473262
119.059387	34.923893
120.04435	937.908752
120.055077	46.392704
129.044235	1462.194336
130.017044	55.883839
130.028763	15538.015625
130.040985	5202.489746
130.049149	773.682068
130.875488	14.517451
147.016174	11.372071
147.055786	20674.550781
147.061966	1082.155029
147.070175	27.593225
148.054581	58.282108
203.116699	3015.337402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212357
PEPMASS=237.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)NCc2ccccc2)cc1
INCHI=InChI=1S/C15H12N2O/c16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13/h1-9H,11H2,(H,17,18)
INCHIAUX=ZXWNNGBHVOGRKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212357
SCANS=874
102.033958	54617.441406
102.044823	313.925079
102.053635	1006.742493
102.057404	67.398514
102.565231	17.496662
102.73053	12.016567
102.760292	27.456802
102.826736	25.295031
102.935722	18.363775
103.032265	58.71032
104.037926	103.662918
104.049332	2500.049072
120.044502	14962.900391
120.053978	82.659996
120.172394	22.70632
129.045044	450.990234
129.922302	36.003742
129.937042	51.416183
129.965637	33.254814
129.992905	29.132574
130.011063	99.646469
130.02887	117684.8125
130.040146	42365.246094
130.047607	1211.151245
130.055908	216.55098
130.066788	46.3606
130.126251	11.382081
130.194626	31.55051
130.216827	733.331726
130.664185	18.042566
130.745605	78.732841
130.7686	15.588722
130.777512	22.738661
130.827377	42.714317
130.881683	24.11706
130.977737	30.621861
131.107208	24.730045
131.161484	25.007099
131.198868	20.634436
131.487015	224.910797
131.764923	20.201397
132.03688	47.467514
142.135727	132.388474
163.967285	11.788326
205.074234	633.47699
205.078888	367.407349
222.115555	114.383385
222.989578	14.121595
223.086792	29433.271484
223.101349	525.152893
223.109604	35.204788
223.145523	38.375843
223.308044	49.462742
224.101746	186.179138
224.364044	10.800077
896.76355	56.374958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212358
PEPMASS=275.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_p-anisidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1
INCHI=InChI=1S/C15H12N2O2/c1-19-14-8-6-13(7-9-14)17-15(18)12-4-2-11(10-16)3-5-12/h2-9H,1H3,(H,17,18)
INCHIAUX=QAIFQVQLECLFTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212358
SCANS=875
103.054176	698.705017
104.049431	552.15332
104.06076	26.633224
105.044403	49.286736
105.051697	63.522217
105.056877	4128.526367
105.065208	713.257141
106.054977	154.994766
106.070709	22.207798
107.066544	80.464485
107.072136	314.509613
108.086342	29.235655
110.059601	2119.524902
114.041145	26.99855
114.091377	297.593018
116.048996	44.796471
117.058395	21.134916
118.053078	28.4158
118.064354	515.958191
119.060486	3931.519287
119.072525	544.182678
119.078964	41.825699
120.055267	2161.806641
120.068291	80.204109
120.080658	14102.626953
120.102196	76.525642
121.077484	53.499756
121.089355	505.697876
126.091164	6573.876465
126.098022	554.749939
126.105995	34.228073
129.070831	26.151453
129.102554	2254.079346
129.108917	51.317986
130.041534	33.392681
133.075958	4372.366211
133.091431	83.626328
133.098602	39.044476
134.09021	59.767342
134.097733	23.751333
134.108856	539.781799
135.092743	268.437744
141.070938	12.729774
148.088104	94.756935
149.088104	16.28643
152.063568	22.563936
153.071808	51.820396
155.087082	52.601074
156.149338	62.060429
165.069183	31.586666
167.083694	17.584316
168.056503	126.371086
169.017899	23.376682
169.068375	43.290909
169.087601	55.294785
171.14978	2416.064453
171.156647	51.66037
171.163528	10.653655
182.085266	41.784859
183.0784	30.084557
184.089432	695.297058
186.038681	14.853622
195.112488	60.17342
196.052109	50.33709
196.086792	666.7724
197.12291	28.970125
197.128174	131.224136
198.114487	26.57757
211.074966	369.995056
211.124344	25.327242
212.132828	109.89846
213.12587	15.49906
224.117493	31.632906
226.122284	402.068024
239.13266	45.85231
240.029953	50.451893
240.136597	100.827187
240.460327	16.188147
240.980194	14.073622
241.026505	13.340235
241.120605	42.192612
241.144775	21473.25
241.15564	116.223267
241.164459	46.06282
241.398895	14.84409
241.421677	33.302349
241.838928	11.530467
242.060394	15.623672
242.118011	23.174622
242.13063	16.992502
242.163956	57.460999
242.186646	104.918709
242.63768	13.52265
242.667038	28.599577
242.798111	17.114857
243.011032	18.269655
243.701828	27.249193
402.812439	40.71225
1002.466492	26.46763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212359
PEPMASS=245.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_aniline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)Nc2ccccc2)cc1
INCHI=InChI=1S/C14H10N2O/c15-10-11-6-8-12(9-7-11)14(17)16-13-4-2-1-3-5-13/h1-9H,(H,16,17)
INCHIAUX=PMOXWVIRAXTQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212359
SCANS=876
104.982079	618.781799
115.003204	372.262512
115.008644	56.832645
117.01886	146.996124
118.998337	915.90741
123.090813	56.902641
131.032959	93.925407
133.013397	2808.898926
133.049515	55.413269
134.993118	67.878845
135.029419	76.716354
137.008209	310.55954
142.133453	182.119278
145.049591	48.657356
147.067276	96.293007
149.046204	103.075211
151.023132	1741.105347
158.970764	45.598804
162.970001	691.559875
164.985458	961.009766
169.035446	1232.288696
175.978455	533.371826
178.964539	1045.25354
180.980087	1139.891846
188.983002	48.567749
189.021988	1575.03833
191.000717	13445.744141
191.013535	197.011993
192.980011	125.458496
193.988297	99.537048
194.995209	241.078064
196.975983	225.554596
206.984619	81.521187
207.032501	45635.125
207.050156	196.929749
207.059082	54.850845
207.06868	62.759434
208.187286	47.55986
209.011688	4650.539062
209.026245	1096.287598
223.063446	778.952393
223.14711	95.312218
225.042435	12861.022461
225.059433	104.664619
227.022034	197.474106
228.027924	81.0495
228.996353	74.997955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212360
PEPMASS=223.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)Nc2ccccc2)cc1
INCHI=InChI=1S/C14H10N2O/c15-10-11-6-8-12(9-7-11)14(17)16-13-4-2-1-3-5-13/h1-9H,(H,16,17)
INCHIAUX=PMOXWVIRAXTQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212360
SCANS=877
102.034065	7323.708008
102.043777	64.897964
102.055702	20.058678
102.901367	16.416019
103.019302	457.911194
103.232887	34.14904
104.049522	9770.493164
104.058197	114.798134
104.064842	26.35527
105.061264	21.20961
119.06015	66.866806
120.044525	1600.210083
129.045074	1145.345459
130.028946	35590.519531
130.040314	7906.625488
130.051407	54.838337
130.119476	11.325726
131.039383	111.810722
131.048782	24.169043
131.254807	11.077207
131.872864	77.757294
133.378067	11.038144
147.05545	37184.414062
147.063919	38.295662
147.06871	447.451569
147.719666	10.735978
147.896973	11.772753
151.372391	28.919313
159.059082	499.599731
175.086411	1852.963135
181.088821	25.15551
183.060501	42.61945
184.065948	25.510141
200.085403	39.789894
201.095871	508.401123
216.116348	72.22094
216.12117	286.058167
217.100784	26.385374
217.121597	399.27475
217.13356	26472.365234
217.147797	905.604126
217.153152	48.084129
217.169403	24.170351
218.112961	137.774536
218.154709	23.004923
218.307678	13.928215
218.373169	17.428509
219.138306	37.508812
235.150452	164.634872
268.148346	51.255188
586.88147	20.360676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212361
PEPMASS=249.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)N2CCc3ccccc32)cc1
INCHI=InChI=1S/C16H12N2O/c17-11-12-5-7-14(8-6-12)16(19)18-10-9-13-3-1-2-4-15(13)18/h1-8H,9-10H2
INCHIAUX=TUMSZUGPIUJHFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212361
SCANS=878
101.988991	27.383629
102.004715	18.622831
102.023918	55.54903
102.033913	23223.617188
102.043922	378.036194
102.047455	172.890579
102.72393	17.686222
102.994156	16.965919
103.031395	66.164276
103.049019	17.971148
103.054749	693.648499
104.050316	719.609436
104.05999	43.28685
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105.083603	22.135639
106.065475	112.208572
107.030914	29.14102
107.049278	175.906021
107.063545	20.87368
108.057167	1036.133667
108.06942	20.768002
120.044571	7438.424316
120.053505	153.407715
120.058609	109.296677
120.081146	1722.797119
120.091179	45.637375
120.097992	20.089083
121.041008	60.199699
121.06498	159.634613
121.08847	422.270172
123.04464	22.532053
123.080711	5134.207031
129.044693	1054.346436
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129.834854	29.913637
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131.048676	56.408794
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131.193588	16.740791
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131.249847	21.050684
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133.077011	55.879639
148.075668	863.989929
148.08197	61.754978
149.041107	102.947861
206.09079	17.225454
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208.114807	33.303192
218.08374	125.936592
219.088287	26.922178
224.092621	18.250141
233.107498	2538.525146
233.117859	36.040878
235.084351	16.949667
236.09375	31.686409
249.103226	18.800852
250.973343	22.12973
251.04895	29.102379
251.064667	25.431656
251.078278	31.272625
251.094421	23.62639
251.101837	66.187469
251.118164	51846.304688
251.129623	41.122509
251.1371	257.737061
252.022385	18.876682
252.099045	31.096073
252.108612	39.724636
252.140076	99.753265
252.149597	48.1903
252.26828	25.222052
252.351898	18.256636
252.460144	23.01623
252.510269	27.14769
253.121628	41.079102
460.026001	26.971006
589.273315	23.558764
603.757568	41.105732
605.673218	26.299305
1031.896851	18.811539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212362
PEPMASS=287.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic acid_4-isopropylaniline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1
INCHI=InChI=1S/C17H16N2O/c1-12(2)14-7-9-16(10-8-14)19-17(20)15-5-3-13(11-18)4-6-15/h3-10,12H,1-2H3,(H,19,20)
INCHIAUX=FLPKWUVKCHIHBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212362
SCANS=879
130.029083	5195.526367
227.029236	14299.544922
353.070465	3977.860596
373.077576	16906.353516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212363
PEPMASS=220.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncccc1NC(=O)c1cccs1
INCHI=InChI=1S/C10H9N3OS/c11-9-7(3-1-5-12-9)13-10(14)8-4-2-6-15-8/h1-6H,(H2,11,12)(H,13,14)
INCHIAUX=AIHXUUNMHZJXTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212363
SCANS=880
100.345634	23.609406
109.061974	211.473053
110.006401	1859.235474
110.904144	43.168716
110.942825	39.469929
110.953644	66.513268
110.968636	65.331306
110.974762	64.006706
110.990059	277866.46875
111.001595	4329.021973
111.054977	132.760971
111.06089	22.159592
111.085922	33.565067
111.094185	35.949825
111.105133	37.888908
111.123764	29.685106
111.163116	25.53919
111.295547	99.512329
111.302155	84.788765
111.387733	74.426254
111.432396	34.169037
111.546799	17.459635
111.563286	15.260554
111.593544	53.539341
111.599907	10.186762
111.656921	19.449381
111.72847	20.741499
111.746788	22.690657
111.793259	37.07563
111.812988	91.340973
111.925339	10.460603
111.937424	18.153538
111.944954	12.754193
112.008438	41.256847
112.057533	19.922392
112.0867	23.646141
112.205727	157.450439
112.21785	21.349785
112.283836	21.8451
112.488731	495.228607
112.499794	21.187523
112.561745	14.610746
112.984863	339.855927
113.465317	18.27739
114.51442	58.957497
123.091232	42.635815
136.051651	390.841492
157.061615	94.563103
170.069733	1306.51001
175.034088	90.425079
185.015335	52.961319
202.042969	10466.396484
202.058792	41.325909
219.05928	134.779388
219.174255	77.117172
220.053894	11634.194336
220.073532	73.926781
221.05101	76.178497
221.067444	28.479912
221.087952	34.685291
221.166168	50.829643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212364
PEPMASS=136.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212364
SCANS=881
102.04641	195.588989
103.054497	29029.185547
103.06308	1363.93335
104.070877	2040.72168
106.065811	16890.298828
115.053612	11614.761719
116.057709	242.301895
117.069435	10571.017578
119.072151	2187.424561
119.085464	122965.1875
119.094002	4777.083984
119.102921	1305.786255
120.079758	15183.115234
121.088409	66161.445312
121.098221	6037.738281
136.111832	80180.671875
136.122574	2916.826416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212365
PEPMASS=222.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(F)cc1)c1cccs1
INCHI=InChI=1S/C11H8FNOS/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,(H,13,14)
INCHIAUX=GCPZKOCHNSMRNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212365
SCANS=882
110.039879	26160.550781
110.049736	229.269211
110.057556	65.333755
110.502205	194.129395
110.792717	164.916916
110.836563	46.498489
110.851044	239.792664
110.866905	103.518867
110.895493	35.77475
110.900543	94.086311
110.926788	206.455917
110.946968	384.366333
110.959366	28.034018
110.964561	289.839783
110.975159	187.847214
110.983826	493.722168
110.99012	320821.0625
111.002831	4106.224121
111.010017	326.138611
111.053253	81.251831
111.073204	393.879974
111.082321	46.174652
111.105988	10.802416
111.14315	23.031651
111.186241	12.170774
111.295616	126.331139
111.301979	131.5867
111.35881	118.253983
111.420303	180.803085
111.453949	16.648418
111.480927	17.801313
111.58094	181.21283
111.592796	11.643794
111.625435	12.316561
111.639534	176.723267
111.647942	29.991259
111.672928	24.068007
111.697937	14.748118
111.70446	12.702733
111.745689	21.406187
111.769295	85.759315
111.798828	19.007935
111.818924	58.581352
111.833244	109.107391
111.83963	95.837425
111.86145	21.417547
111.893166	31.675468
111.930161	13.108179
111.939507	12.346813
111.948746	16.351288
111.958641	134.140167
111.96698	37.310612
112.002167	338.788849
112.028793	12.249423
112.056091	13.150299
112.085045	18.629898
112.097542	17.721594
112.103119	20.877768
112.129417	24.459929
112.150459	30.519279
112.170227	18.111176
112.186302	19.878025
112.365128	14.35675
112.382881	14.222228
112.391098	26.592581
112.40638	112.928406
112.49881	13.684006
112.571739	12.522558
112.5793	21.637901
112.597168	11.631205
112.608528	15.029826
112.683029	15.870745
112.859703	30.012091
112.985703	844.339661
113.039711	1434.197632
113.786835	48.384865
120.952538	243.812897
123.03521	468.379242
138.035202	10838.03418
138.044006	673.94519
138.050308	22.878546
138.963242	48.887886
139.03418	43.030838
140.960236	43.641758
142.13353	553.332825
144.050629	28.228971
158.97052	36.044449
179.035477	52.348358
179.991074	45.708443
204.028397	379.167542
207.034134	22.969465
222.03833	27550.443359
222.049393	95.061691
222.05896	136.788986
222.069031	25.18899
222.924393	20.563585
222.990784	42.979916
223.060226	78.165985
223.067825	25.031214
223.218033	22.440018
223.361298	11.889417
223.655716	12.382069
224.034973	98.228737
225.182358	99.121849
801.426025	58.834908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212366
PEPMASS=238.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(Cl)c1)c1cccs1
INCHI=InChI=1S/C11H8ClNOS/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1-7H,(H,13,14)
INCHIAUX=FHTIWIPMVNMNHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212366
SCANS=883
100.001808	19.549599
102.02314	446.537628
106.728622	49.396126
110.005508	168.193527
110.898773	95.851631
110.954239	41.443787
110.967903	191.353043
110.990067	209491.171875
111.002007	5720.615234
111.010002	560.082153
111.042213	53.68877
111.095779	12.916988
111.127235	361.281891
111.212891	52.886948
111.295525	57.043896
111.301872	55.320068
111.441887	13.884395
111.524765	31.725302
111.574295	30.434935
111.587334	29.152082
111.635696	44.53772
111.657799	148.222321
111.673576	14.464927
111.750717	18.143488
111.772812	44.819489
111.78083	293.777832
111.801491	21.988373
111.810638	25.118807
111.830849	16.361607
111.858223	13.29178
111.909645	27.259415
111.96965	25.764944
111.988007	1006.072571
112.032822	29.310442
112.090424	33.421017
112.133698	18.148588
112.197464	52.882614
112.774361	16.463284
112.986511	416.267303
112.996956	24.117146
113.466461	402.829376
126.01091	2696.297119
126.02655	91.372215
139.006119	905.698914
154.005386	6399.777344
154.013687	12.371922
155.007126	22.586966
156.004074	81.498383
167.082565	23.007744
170.956482	36.816883
238.008987	15854.867188
238.021271	596.356506
239.025452	48.908829
239.05661	50.288128
239.201202	11.374991
240.681915	30.260538
568.835449	32.892574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212367
PEPMASS=286.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)c1cccs1
INCHI=InChI=1S/C13H10F3NOS/c14-13(15,16)10-5-3-9(4-6-10)8-17-12(18)11-2-1-7-19-11/h1-7H,8H2,(H,17,18)
INCHIAUX=IDAXSKJCUONZSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212367
SCANS=884
102.342972	58.06834
105.069855	49.797504
109.044899	7796.841309
109.052307	56.544182
109.06015	87.132576
109.628082	25.482561
110.005981	1462.699585
110.020638	27.548994
110.97155	13.16419
110.990082	7749.710449
110.998619	510.478821
111.00473	72.125122
111.990921	25.227083
112.001266	60.94939
112.128204	10.276114
112.985497	51.171066
117.997231	49.100212
119.029449	269.742126
120.036186	12.109718
122.957413	31.579641
129.101227	126.613289
130.106644	46.63871
132.013214	228.812851
133.024048	16.913074
136.042542	20.051363
137.020691	27.613062
138.965408	306.007965
139.034973	697.847961
139.039764	79.887619
140.016159	285.973297
140.106857	24.962055
142.975067	21.387281
147.0354	354.774841
150.028503	29.948883
158.91304	34.082245
158.924362	32.787148
158.977402	20.053791
158.990479	12.303953
158.998398	23.59288
159.009064	18.489025
159.026871	71.842476
159.031464	122.959358
159.04184	61675.28125
159.051224	104.541061
159.057465	585.744873
159.06778	103.749847
159.074341	17.78833
159.163147	13.811515
159.216309	13.677407
159.434448	19.199286
159.485306	58.450352
159.584213	11.566731
159.654572	10.331075
159.746918	17.656326
159.84288	10.580291
159.851105	11.130586
159.883667	14.380754
159.897842	10.839449
159.923904	12.146765
159.932449	18.094025
160.029816	29.090637
160.068314	20.272898
160.106766	11.311403
160.296844	18.114594
160.311157	14.154628
160.56868	14.554888
160.594543	11.277993
160.996979	10.357525
161.110947	10.753656
161.203201	12.034706
165.054688	394.889313
165.065689	19.067993
166.946884	27.604702
173.047546	36.494934
173.819977	24.000311
187.38942	38.866409
194.001923	29.320822
202.058792	19.474176
208.594101	65.526741
212.013794	303.858856
214.013	36.7248
216.054504	14.127221
223.038956	116.082153
225.998566	22.124811
226.039291	24.010845
227.033844	20.247578
243.045029	123.101295
266.043518	493.533936
269.024323	58.269264
286.007202	26.859222
286.039612	103.314644
286.051117	20553.798828
286.071716	123.333633
286.075745	34.052578
286.125885	13.44323
286.139404	24.220552
286.147156	96.059151
287.073212	82.919876
287.147827	40.875187
287.184052	16.486937
287.517883	11.266216
287.679108	14.670718
288.045715	200.864655
289.033844	10.770638
302.165985	58.534023
366.523346	78.538635
560.564819	75.526649
774.043945	27.032675
896.011597	26.533922
1103.927124	41.194756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212368
PEPMASS=246.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2cccs2)cc1
INCHI=InChI=1S/C14H15NOS/c1-10(2)11-5-7-12(8-6-11)15-14(16)13-4-3-9-17-13/h3-10H,1-2H3,(H,15,16)
INCHIAUX=NXJQEPMJEQMLPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212368
SCANS=885
107.085999	612.594299
110.005386	310.550507
110.876022	34.238132
110.885056	34.881664
110.949928	23.19722
110.957619	58.938641
110.972466	50.14967
110.981895	44.40823
110.99012	169102.6875
111.003143	1027.871582
111.008972	69.903137
111.295418	66.783875
111.302284	73.754539
111.432274	13.229671
111.611404	49.630981
111.794113	20.271894
111.808418	38.525578
111.899582	13.055069
112.01461	25.40308
112.051659	179.176071
112.104332	30.139309
112.191353	174.118332
112.323288	16.354563
112.32785	26.530497
112.445259	22.26395
112.698723	10.833772
112.949127	13.059801
112.986046	1179.501465
113.041374	12.807516
117.056267	64.385315
117.069374	249.375061
118.063774	53.228725
119.073654	358.186859
119.085442	121.513504
120.044456	7560.197754
124.085899	1824.139282
125.005569	114.392494
134.096115	3150.621094
162.091858	935.648621
170.061661	142.473648
186.03627	1647.326172
204.005768	43.183956
204.030716	106.565483
204.047913	65741.75
204.079208	663.973938
204.647858	22.355974
204.892334	54.029781
205.060532	631.635071
205.06926	96.967987
205.10112	10.390147
205.137222	17.626209
205.185196	28.572807
206.043594	225.347946
221.069778	26.770092
246.094604	18206.384766
246.117279	80.711472
247.105972	134.058304
248.08931	98.001686
480.556061	21.254536
535.403809	87.7136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212369
PEPMASS=354.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
INCHI=InChI=1S/C14H9F6NOS/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)7-21-12(22)11-2-1-3-23-11/h1-6H,7H2,(H,21,22)
INCHIAUX=ADKVLHFCSDOKHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212369
SCANS=886
110.00589	5000.539062
110.67601	10.643168
110.990089	26908.308594
111.012558	110.823669
111.51696	23.039606
111.666283	17.76095
111.684052	14.659243
111.694817	24.75032
111.950638	14.250863
112.986443	512.908875
123.079124	62.992168
127.035294	146.764145
138.02713	108.546951
140.018524	56.887871
158.033218	323.320007
177.030975	1162.956543
187.017761	196.516602
202.02121	122.571465
202.029312	50.999908
207.024338	341.082336
226.75238	62.095531
227.007507	98.072739
227.028854	34366.890625
227.04216	472.824707
227.059555	20.294756
227.068802	25.126333
227.466156	13.775736
227.78035	27.148056
227.917969	36.230724
228.014084	21.897484
228.226837	28.867298
232.026596	148.079971
245.038544	273.241516
247.058105	114.781975
250.027725	1547.597656
250.038696	146.992218
258.040863	79.837608
271.019836	274.126343
291.025757	4961.266602
292.025574	222.557022
293.664948	12.637966
294.016083	62.46262
311.031281	95.456497
311.03894	170.960922
314.027924	16.003239
334.031586	9198.605469
334.049683	132.993301
334.104645	20.982809
335.055695	47.511509
336.027893	162.589554
352.042145	211.47757
353.155792	57.044403
353.192444	25.981136
354.00592	123.70932
354.038574	73424.765625
354.060577	819.204712
354.196991	24.294146
354.595337	19.672142
354.783936	12.227888
355.081116	42.219349
355.156158	12.524195
355.205872	13.242886
355.257446	11.012051
355.415619	16.750496
355.498444	16.686892
355.667755	14.602644
355.800262	21.920366
356.512939	14.374804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212370
PEPMASS=205.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccncc1)c1cccs1
INCHI=InChI=1S/C10H8N2OS/c13-10(9-2-1-7-14-9)12-8-3-5-11-6-4-8/h1-7H,(H,11,12,13)
INCHIAUX=RKADCAQUGVEIJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212370
SCANS=887
110.006203	893.385315
110.977257	38.012566
110.990059	57580.402344
111.001999	957.907227
111.006096	66.505173
111.412834	12.049358
111.690796	23.459545
111.697533	20.621284
111.71328	36.706768
111.75206	12.583142
111.906044	12.640906
111.946945	25.830023
111.981323	15.981397
112.051659	20.252222
112.098213	19.465187
112.233467	17.519054
112.986366	565.890015
121.039993	964.513
205.042618	6632.570312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212371
PEPMASS=219.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)c1cccs1
INCHI=InChI=1S/C11H10N2OS/c1-8-7-12-5-4-9(8)13-11(14)10-3-2-6-15-10/h2-7H,1H3,(H,12,13,14)
INCHIAUX=FSOZFNZCNXKUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212371
SCANS=888
108.044861	185.263077
108.067963	125.473122
109.053558	186.767365
109.076538	14986.782227
110.006401	1705.047485
110.013031	57.705833
110.02356	759.387146
110.044922	18.306755
110.060272	94538.921875
110.068459	2330.447754
110.072876	1189.221191
110.084641	59.435833
110.739166	37.68544
110.901894	38.03973
110.954361	63.934303
110.96212	1813.180176
110.969254	42.072937
110.978882	1560.442749
110.98999	177725.140625
111.001328	6763.26416
111.012032	28.526352
111.041763	24.864321
111.155693	49.161663
111.168938	43.211258
111.37426	147.337784
111.433289	17.782434
111.579948	677.171753
111.590782	31.190355
111.713524	18.222866
111.748688	15.983884
112.037918	41.878254
112.080841	299.151062
112.173058	18.713251
112.214645	15.029828
112.278175	16.246883
112.987198	445.968689
125.004761	86.795181
135.056076	977.749329
219.059235	14608.28418
219.076187	42.546307
221.051102	71.747955
582.47644	183.389557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212372
PEPMASS=221.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncccc1O)c1cccs1
INCHI=InChI=1S/C10H8N2O2S/c13-7-3-1-5-11-9(7)12-10(14)8-4-2-6-15-8/h1-6,13H,(H,11,12,14)
INCHIAUX=KTJFTHWLBRWHDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212372
SCANS=889
110.990082	15301.824219
112.039528	413.258057
112.392647	21.258064
137.034134	457.451569
203.026855	1993.95166
221.037491	1427.407349
804.594849	10.473119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212373
PEPMASS=195.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212373
SCANS=890
102.034256	117.308029
103.041672	102.246674
103.054787	89.787079
104.050087	182.537354
105.044548	380.97406
115.054268	2474.331055
116.040047	119.558357
116.047867	257.904266
117.044914	35080.285156
117.052361	2030.56958
117.057465	1226.329102
117.063026	117.860725
118.060417	240.09288
119.049995	213.393875
119.06205	1711.899292
120.045746	91.135696
127.053436	1454.422974
128.049911	1290.740479
128.062088	420.056915
129.04483	3197.479736
129.052261	91.287071
130.040329	340.834656
135.055939	761.156433
140.050339	525.530273
141.070297	865.034668
141.075531	184.157425
150.050812	628.937439
151.054489	27784.962891
151.069626	424.534943
152.049362	3767.626221
152.068634	98.319992
154.06398	1346.868164
155.059814	392.925537
155.0728	643.180908
166.065384	1185.615234
167.059998	1259.610229
167.073242	7972.245605
167.094559	423.295654
168.066833	958.455017
168.080734	4080.141602
169.065094	1207.770386
169.073746	1675.947144
169.080811	3025.771973
170.059265	409.470062
170.066559	721.036316
170.078568	229.741302
176.050354	315.750122
177.056976	8062.577148
177.075684	830.797302
177.99556	244.78624
178.064514	42619.917969
178.080261	459.796967
178.092148	137.791122
179.059875	4005.269775
179.082031	1030.490845
180.057693	998.820801
180.076279	396.989838
185.070511	165.459518
192.065506	185.582153
193.076004	3798.768799
193.95816	100.258606
194.06543	236.924347
194.084061	29208.001953
194.099152	299.677124
194.762054	134.430481
194.792419	93.814072
194.926224	305.474548
194.943741	161.887863
194.980835	158.452942
195.003571	296.294403
195.01474	187.077957
195.035645	223.003204
195.061157	482.617523
195.077789	2037.867065
195.091797	923953.3125
195.108612	33657.773438
195.119141	290.804596
195.129135	476.445282
195.214447	176.87735
195.284653	149.78064
195.480347	330.442993
195.496368	1171.640015
195.505066	1486.91748
195.749573	90.259521
195.809845	113.187904
195.858322	349.106415
195.917816	117.598625
196.067276	100.781509
196.074722	3621.404541
196.114929	122.130165
196.121323	94.969017
196.200058	211.302673
196.414795	143.850388
196.55748	256.670135
196.57225	363.282684
196.815887	271.329407
197.076492	521.793213
197.100052	379.165802
197.17128	95.676926
197.189072	446.193481
197.928833	201.278198
204.055069	266.934082
206.072311	185.211945
207.074814	117.483124
248.700668	140.890717
499.117401	136.9245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212374
PEPMASS=244.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_cytosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc[nH]c(=O)n1)c1cccs1
INCHI=InChI=1S/C9H7N3O2S/c13-8(6-2-1-5-15-6)11-7-3-4-10-9(14)12-7/h1-5H,(H2,10,11,12,13,14)
INCHIAUX=TXIHZFJVWDHIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212374
SCANS=891
110.006126	834.523071
110.84095	34.777157
110.849205	1098.599854
110.876312	73.629539
110.881386	58.761574
110.901909	89.554733
110.909096	40.432243
110.918999	37.747417
110.935852	43.553669
110.942787	247.972794
110.958374	188.046371
110.972366	1389.748901
110.990097	552688.9375
110.999565	9560.848633
111.003357	4905.779785
111.01207	1193.563354
111.076431	95.04184
111.098747	13.677151
111.159798	30.97793
111.2882	21.519417
111.295921	355.395691
111.302155	353.792206
111.308083	11.266297
111.322708	187.457031
111.349731	125.361755
111.431541	36.269852
111.43615	53.737087
111.447861	100.593094
111.515923	25.774374
111.568687	21.102884
111.607552	12.527276
111.612907	28.607077
111.633904	29.800495
111.660942	20.787308
111.682228	16.87253
111.719429	74.32959
111.732681	23.469748
111.741653	39.903858
111.747818	39.955879
111.753563	22.445669
111.764252	30.678787
111.774109	21.024214
111.793915	27.581099
111.80011	383.993073
111.850586	17.144114
111.901474	423.585114
111.912292	36.893932
111.928246	234.841248
111.946373	30.760773
111.961533	314.944244
111.978806	54.452015
112.011475	295.470062
112.031349	18.669573
112.038361	40.491192
112.065857	42.981297
112.082016	47.554501
112.113113	72.275879
112.136963	40.484394
112.199646	279.229645
112.214638	405.249146
112.241264	15.161841
112.252914	257.833344
112.543129	14.675527
112.796402	54.522263
112.82505	258.692932
112.843155	19.556952
112.912018	29.309092
112.985481	5472.024902
113.033798	3705.044922
128.932678	27.843361
135.02916	36.993332
138.930725	60.373417
140.960205	27.489117
142.133011	1453.038818
156.941452	219.284348
179.955917	333.291046
203.026962	788.950378
221.036774	364.352051
221.042313	95.344254
221.056686	81.019936
221.163208	31.833433
222.032379	4905.878906
222.161057	27.70293
223.029312	146.737595
223.09671	55.412113
223.163895	11.187841
278.964539	26.868153
506.541443	59.224934
679.91394	89.148056
956.032837	40.971313
1092.850464	53.189369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212375
PEPMASS=305.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2ccccc2nc2ccccc12)c1cccs1
INCHI=InChI=1S/C18H12N2OS/c21-18(16-10-5-11-22-16)20-17-12-6-1-3-8-14(12)19-15-9-4-2-7-13(15)17/h1-11H,(H,19,20,21)
INCHIAUX=XOHPQSZONLHYDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212375
SCANS=892
110.990128	49476.308594
111.002373	608.878723
111.08947	28.166805
111.642357	28.917015
111.780556	40.081314
112.980293	59.242264
112.986603	404.159271
151.076355	545.920959
151.082138	165.31044
246.035324	120.17099
261.058563	2955.819824
279.209106	365.023407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212376
PEPMASS=220.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1O)c1cccs1
INCHI=InChI=1S/C11H9NO2S/c13-9-5-2-1-4-8(9)12-11(14)10-6-3-7-15-10/h1-7,13H,(H,12,14)
INCHIAUX=XEEJLVCDQOBGQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212376
SCANS=893
124.993904	13.0
127.755249	13.0
149.36171	13.0
230.280441	13.0
251.387833	13.0
259.89035	13.0
283.452423	13.0
308.786926	13.0
330.300873	13.0
336.057373	13.0
355.94455	13.0
371.60437	15.0
372.343475	13.0
432.857056	11.0
441.988739	15.0
478.02536	13.0
504.832031	13.0
516.9729	13.0
560.326843	13.0
564.334351	13.0
577.317566	13.0
579.266479	13.0
604.267395	13.0
614.066895	13.0
628.866638	13.0
699.71344	13.0
717.489807	13.0
719.089355	13.0
726.825745	13.0
738.439636	13.0
763.036621	13.0
765.79834	13.0
771.982544	13.0
826.988037	13.0
927.78717	13.0
990.664612	13.0
1008.421021	15.0
1010.496887	13.0
1051.362061	13.0
1109.381836	13.0
1139.612061	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212378
PEPMASS=300.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1
INCHI=InChI=1S/C14H12F3NOS/c1-18(13(19)12-3-2-8-20-12)9-10-4-6-11(7-5-10)14(15,16)17/h2-8H,9H2,1H3
INCHIAUX=ATJNLIIHJUMXAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212378
SCANS=895
105.057686	69.015854
106.065308	590.772888
107.061905	205.75296
109.010857	40.24078
110.990097	9883.308594
110.998581	274.43924
112.985641	171.579498
115.053642	105.255936
118.030533	92.786728
119.061005	761.070923
120.08094	2226.074463
130.064743	1266.800171
133.076569	2293.112793
134.084076	2824.315186
135.0923	430.763367
140.049591	513.516357
147.02626	986.216919
158.059418	258.995911
159.025879	352.969116
169.052032	473.308594
169.061157	118.291809
172.02269	446.80777
173.028809	1918.045532
175.021988	91.000793
184.019943	640.020325
190.03006	248.041931
201.028763	195.366898
202.032028	13599.441406
202.045654	277.292236
202.135864	31.613646
203.018158	55.580898
203.272888	25.850964
204.027756	420.029419
230.037766	241.865799
349.116791	26.149403
350.020294	145.217545
351.021698	38.154636
351.127533	54730.316406
351.148895	428.125977
351.837708	13.610716
352.375732	55.761959
352.455872	42.979439
352.566864	27.140505
352.825317	50.939598
352.843018	23.372677
353.015961	36.982735
353.124725	1089.445679
353.315186	17.745483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212379
PEPMASS=190.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212379
SCANS=896
100.036095	144.449738
102.049194	917.191284
104.049026	9682.988281
106.064781	56.724052
115.040855	167.666092
116.028671	108.24762
116.978432	118.827888
117.049728	65.833855
117.056877	43905.199219
117.069878	288.644104
117.282028	57.35041
117.769539	16.52026
118.042068	1890.789795
118.073662	1304.684082
118.224571	15.279396
120.045586	67.633163
128.04837	349.336548
129.058884	612.807739
129.101151	1383.187866
130.038803	375.404114
130.064728	4414.255859
132.04425	31793.300781
132.059708	352.694489
132.066025	1088.28479
143.036758	1171.810181
145.051895	15690.962891
146.000427	70.208572
146.040283	221.001404
146.059479	63609.847656
146.073914	320.903992
146.087311	280.189606
146.959747	31.100349
147.035919	48.220055
147.071884	4546.681152
147.077133	117.644493
147.291229	50.352131
148.019577	19.191288
158.059143	2100.813477
159.041199	954.093384
160.055527	30.966331
162.093369	1788.463379
174.054855	22225.650391
174.065994	123.391685
175.062561	55467.367188
175.077164	1985.955811
175.953796	15.321375
176.075592	85.962708
176.13681	19.159739
176.275085	41.24551
190.030594	18.928766
190.08606	132631.671875
190.486221	64.705719
190.746338	31.925415
190.882233	42.013126
190.917038	27.945652
191.24913	25.913437
191.439575	27.440855
191.929642	43.288147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212380
PEPMASS=297.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)N2CCNCC2)cc1
INCHI=InChI=1S/C18H20N2O2/c1-22-17-5-3-2-4-16(17)14-6-8-15(9-7-14)18(21)20-12-10-19-11-13-20/h2-9,19H,10-13H2,1H3
INCHIAUX=HHNSMEBGBBOGSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212380
SCANS=897
110.112587	26.927803
115.0522	77.364204
124.024109	69.68174
125.006256	146.145218
129.102219	1481.531616
129.112183	73.518929
135.115784	587.939758
139.053909	29.524731
140.062408	66.125725
142.133926	314.838989
151.053574	33.413441
152.062485	127.077843
153.071365	359.901031
155.08519	95.506256
165.069183	85.54213
168.057037	8141.108398
168.06752	124.798592
168.075607	62.105625
169.088242	10.895704
169.301559	25.255224
181.064423	34.253746
183.079819	897.83252
183.093842	14.316238
195.045547	62.961174
195.059845	40.042923
196.0522	399.410034
201.090408	35.090855
210.955185	42.160755
211.0448	47.970722
211.055099	19.659149
211.062668	76.911697
211.075455	20742.332031
211.085953	262.451996
211.091904	136.869003
212.057251	10.696738
212.843628	15.373546
212.929733	14.858392
213.079132	23.049141
213.392471	17.972731
213.900009	18.592216
296.174652	17.253052
296.211761	50.12315
297.159943	1282.22583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212381
PEPMASS=346.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_adenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2ncnc3nc[nH]c23)cc1
INCHI=InChI=1S/C19H15N5O2/c1-26-15-5-3-2-4-14(15)12-6-8-13(9-7-12)19(25)24-18-16-17(21-10-20-16)22-11-23-18/h2-11H,1H3,(H2,20,21,22,23,24,25)
INCHIAUX=MOHYPSLDSRZLNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212381
SCANS=898
168.055908	752.714844
168.07251	88.244446
183.079391	152.492599
196.051483	106.018517
211.074768	2873.416504
212.085297	127.493584
346.129486	1627.013672
347.172119	46.640739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212382
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212382
SCANS=899
103.052948	602.248291
104.049843	998.216431
105.044823	136.75705
105.066513	171.26178
115.054169	499.496185
115.072197	38.896626
116.0495	194.410629
117.044899	10702.489258
117.056885	293.656128
118.066093	42.383797
118.143715	91.680977
127.054497	214.317993
128.048721	122.407288
128.05481	75.881363
129.044128	976.174438
129.588882	215.271545
134.993256	250.810623
135.051224	61.716686
135.059784	46.766033
139.052994	28.044516
140.048599	99.613739
141.0495	69.446815
141.070236	1177.951416
143.071228	371.900208
145.064301	33.8596
148.073105	65.984985
151.054337	8180.495117
151.062454	813.448059
151.066818	314.759613
151.078552	555.013184
152.050232	838.420166
152.063171	60.415123
154.063828	563.60437
155.072739	183.774445
164.059692	51.968742
166.062042	115.221909
166.957596	40.054127
167.060242	122.932846
167.07341	1880.174316
167.083389	156.632736
168.067993	516.035828
168.980331	28.464678
169.066986	640.176575
169.461945	38.603714
170.062103	60.869667
176.049957	55.15834
177.056808	3716.574219
178.064682	9464.261719
178.077438	46.624054
179.059296	654.568787
179.084045	80.409988
180.055801	192.671341
180.065994	112.697151
185.075592	52.48074
192.069962	72.852142
193.076569	820.58667
194.058258	316.604828
194.083786	7501.102539
194.099304	39.032597
194.107147	81.176842
194.113739	29.735144
194.903137	50.563953
194.95137	69.653664
194.98645	54.477467
195.033051	55.924988
195.047653	123.397018
195.053864	37.406609
195.063644	86.128929
195.071396	177.009323
195.091568	228443.75
195.10083	4511.22998
195.108261	3889.899902
195.116119	363.757446
195.185043	94.556534
195.201965	114.00206
195.213425	62.446373
195.240189	25.235203
195.496567	178.681763
195.504837	179.133377
195.81015	37.624287
195.936111	30.041292
195.964966	29.024433
196.048309	281.980713
196.076569	686.097229
196.082825	303.76239
196.110657	266.272949
196.121368	50.561443
196.13353	370.859619
196.174103	221.169128
196.212708	50.078171
196.221191	36.991184
196.241409	25.782282
196.263443	56.160145
196.281097	25.529942
196.331818	34.289249
196.340836	25.889189
196.385925	30.310129
196.416092	25.598177
196.47551	55.551319
196.500107	37.236706
196.546432	25.659756
196.757614	24.54038
196.813919	32.951324
196.838531	32.205853
197.069702	46.832783
197.095398	30.035805
609.219177	46.060841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212383
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212383
SCANS=900
102.045891	268.7547
103.053764	47214.304688
105.045937	66.925758
106.077896	896.180664
115.053879	10818.237305
117.069908	19927.3125
119.085571	207609.875
120.081551	14411.604492
121.088554	125526.945312
121.100777	170.024414
134.095276	9748.769531
136.111664	122259.671875
136.122559	8601.34375
147.094223	3668.031982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212384
PEPMASS=332.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)NC(=O)c2ccccc2)cc1
INCHI=InChI=1S/C21H17NO3/c1-25-19-10-6-5-9-18(19)15-11-13-17(14-12-15)21(24)22-20(23)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)
INCHIAUX=JDOYVFONRQDHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212384
SCANS=901
113.035072	125.692055
115.053749	113.267159
124.742493	29.969851
127.053696	115.0495
128.060059	70.585236
129.070023	205.263855
129.102386	266.299774
139.054901	56.404556
140.06189	419.624054
148.055878	34.535679
149.039764	107.645737
151.054169	230.941483
152.061386	1201.764893
152.069153	94.449608
153.069595	1902.938965
153.077271	31.807716
153.088867	36.628159
154.079315	83.756172
155.085632	725.29541
156.094193	38.657345
165.069763	437.881989
166.072769	67.200089
167.951767	15.037642
168.022781	41.200127
168.045258	102.578468
168.056915	35805.167969
168.070831	754.159912
168.092957	23.042421
168.689621	17.609915
169.004379	29.588993
169.04924	47.469936
169.068436	72.566818
169.084335	19.933714
169.934158	14.87182
181.064453	97.870987
182.072174	144.247726
183.07988	4046.000977
183.09343	159.093369
183.100189	58.171917
184.093613	25.449776
195.042831	634.988953
195.053741	32.529114
196.051239	1601.443481
196.070389	32.900177
201.092407	209.924942
201.101242	22.173752
206.097168	49.519066
210.876297	22.481287
210.946594	15.231887
210.987991	21.06496
210.994568	47.675957
211.003174	29.077757
211.011429	35.20108
211.019577	22.965782
211.027008	39.677994
211.035217	74.351456
211.050095	51.748413
211.063873	137.922974
211.075562	113604.398438
211.084915	49.198906
211.092514	1611.200806
211.188705	31.966799
211.201767	17.182854
211.219284	29.519567
211.271042	14.761675
211.414398	16.205795
211.445923	17.845999
211.49826	87.861641
211.506851	109.602226
211.651886	15.834494
211.717773	20.174681
211.827576	19.456329
211.867035	20.503054
211.911499	19.163025
212.002777	24.939163
212.010361	19.399151
212.059418	46.091179
212.099503	68.724411
212.105392	20.960052
212.185486	30.035727
212.195084	15.675322
212.216537	19.978708
212.258347	34.477024
212.295715	29.190889
212.375473	29.693037
212.393372	14.692904
212.407242	17.459
212.44223	20.296604
212.456329	14.574261
212.537369	30.416666
212.5802	19.552708
212.653244	17.073288
212.722198	18.155502
213.054489	15.91276
213.078323	49.763443
213.129974	16.921286
213.154984	17.840715
213.305634	18.490925
213.436096	17.740252
213.517639	14.556264
214.698044	24.053774
251.153717	23.161283
321.113495	23.310223
321.120453	38.97332
322.106659	44.416569
322.11792	812.278198
322.12738	137.097092
322.192657	31.510469
323.128693	55.449413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212385
PEPMASS=354.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_benzamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)NC(=O)c2ccccc2)cc1
INCHI=InChI=1S/C21H17NO3/c1-25-19-10-6-5-9-18(19)15-11-13-17(14-12-15)21(24)22-20(23)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)
INCHIAUX=JDOYVFONRQDHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212385
SCANS=902
103.05481	999.742798
104.049507	1021.468262
105.044617	132.034302
105.056709	5254.989746
105.145287	13.246601
106.074402	17.622074
107.072548	165.731827
108.057617	27.076523
110.058708	382.74881
110.061684	1009.893982
110.070969	35.763412
114.089531	287.333374
117.057152	68.212463
118.051186	251.180038
118.062439	587.626526
118.066292	515.440552
119.060364	2827.143311
119.067368	11.994181
119.072929	213.760788
120.055817	5067.149414
120.080528	11198.375
120.087852	170.018463
120.093391	204.94072
121.076279	96.056877
121.088112	403.522186
121.09108	1170.755371
124.082916	123.772064
126.091721	8641.935547
126.101173	859.624878
126.183456	17.930101
127.053749	16.052799
129.101044	3407.220947
129.110245	170.004868
132.068237	32.210815
133.050125	28.09618
133.076828	10204.620117
133.087051	472.429993
133.093552	15.003338
133.098068	42.336811
133.64473	11.431617
134.070831	25.81938
134.077759	17.895407
134.096313	512.699951
134.1082	29.905207
136.095215	251.53772
148.086609	204.514969
152.062897	40.971146
153.070129	12.887446
155.08667	21.570742
156.147324	14.771892
168.057495	74.006668
169.074493	28.302671
169.090286	29.749781
170.095215	39.660065
171.091537	35.444622
171.150146	3352.663818
185.095276	78.081505
196.087616	51.639252
197.094833	20.346199
197.126892	205.184448
198.117538	24.038265
211.074692	119.190491
212.129333	90.37616
224.633438	34.908501
225.129318	38.249901
226.113815	88.482552
226.121521	625.322327
240.134186	63.722458
240.138535	188.595413
241.086075	23.364983
241.111053	26.350842
241.130112	45.879864
241.144684	24773.076172
241.153351	306.415283
241.159851	194.76947
241.165298	60.038837
241.180847	34.398804
241.305984	13.257129
242.054901	18.783401
242.103577	80.91848
242.116745	94.371841
242.124756	42.965191
242.185043	42.936703
242.194641	15.212294
242.546951	15.003441
243.030411	14.558028
243.062958	13.246747
243.150665	26.935909
243.669556	11.035497
1197.264282	30.946398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212386
PEPMASS=241.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212386
SCANS=903
114.054832	2371.233398
114.059746	71.430595
114.066528	28.477327
120.995293	36.459175
124.023262	65.715271
125.004723	444.47641
127.05529	40.554352
128.061951	46.582176
129.070267	167.66272
129.102188	2379.007568
129.267624	17.257442
139.005966	48.763256
139.054245	82.208435
140.061615	334.400391
141.069168	72.918938
145.065384	37.107117
151.054337	451.135376
152.052139	118.731331
152.061615	1077.167969
152.10965	16.711336
153.069611	1860.403809
153.079086	63.844746
155.061859	46.995102
155.085709	701.899414
156.149277	20.140974
165.070343	324.206482
166.078537	25.578705
167.738693	20.346289
168.02533	22.732641
168.033691	50.254692
168.041412	28.669754
168.047485	44.171734
168.056946	31790.810547
168.071274	447.940063
168.080658	58.454605
168.089813	43.524796
168.968628	16.962368
169.03389	21.532194
169.050812	41.754295
169.082397	52.220928
180.962158	17.94696
181.06189	37.097511
181.06781	22.012367
181.07515	29.663826
182.064499	123.578812
182.073059	159.86554
183.064102	24.746033
183.080383	2918.75
183.096512	39.41283
184.089539	28.15316
184.095123	54.338963
191.994476	20.175177
194.047501	25.664371
195.043701	705.310242
195.048416	24.757748
195.056641	19.210482
196.05188	1483.912842
196.061295	118.488213
196.066605	50.25753
197.059662	69.30143
198.972809	18.123455
201.092178	111.443871
201.110504	18.014418
202.095749	35.772396
210.812927	29.046776
210.995438	29.17379
211.037766	44.073826
211.047318	27.23431
211.06218	90.089165
211.07547	73309.945312
211.086044	227.174255
211.092422	659.293274
211.103485	44.758877
211.11293	30.459005
211.126205	20.990438
211.174942	28.728819
211.498123	17.320587
211.506454	16.54019
211.751495	18.794792
212.063766	18.466524
212.099716	61.070412
212.105148	16.342192
212.202545	17.78001
212.274857	22.239946
212.310944	21.482603
212.380234	18.336834
212.39447	23.305574
212.55307	20.778282
213.073792	23.123627
238.039261	42.133339
240.036545	16.65152
256.052277	23.036564
283.119995	39.198666
296.126129	47.04834
297.233765	17.421694
297.978882	26.856237
298.095459	24.768549
298.115051	54.02663
298.131195	90.070503
298.144043	35623.242188
298.15744	146.547729
298.164246	183.016663
298.17041	73.069305
298.175476	22.20714
298.182251	17.301975
298.197235	23.256088
299.124084	27.192387
299.16507	64.040329
299.171265	65.104408
299.255585	16.624115
299.474274	39.207756
300.14679	71.353081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212387
PEPMASS=256.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)N(C)C)cc1
INCHI=InChI=1S/C16H17NO2/c1-17(2)16(18)13-10-8-12(9-11-13)14-6-4-5-7-15(14)19-3/h4-11H,1-3H3
INCHIAUX=CKAXQXGDOZTYER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212387
SCANS=904
101.442162	12.0
105.609627	12.0
110.892265	144.0
147.07843	14.0
153.069595	96.0
157.114471	12.0
171.102615	117.0
181.346893	11.0
191.70195	12.0
200.979553	55.0
202.442841	11.0
207.551834	12.0
231.980408	12.0
250.236099	113.0
252.929031	11.0
276.639893	11.0
277.220123	140.0
278.115173	117.0
286.37912	12.0
295.226288	604.0
296.384155	57.0
297.220245	37.0
307.761078	12.0
333.872772	12.0
345.935364	12.0
366.788025	12.0
415.77597	12.0
427.579773	12.0
428.39856	11.0
441.751099	11.0
443.112183	11.0
512.241455	12.0
514.861023	11.0
566.799438	11.0
593.490112	11.0
596.954041	11.0
648.297546	12.0
664.618774	12.0
725.521851	12.0
802.297058	11.0
855.631287	11.0
858.279541	12.0
881.999512	12.0
884.819031	11.0
933.612305	12.0
985.311768	11.0
989.31897	11.0
1086.27478	12.0
1140.69165	11.0
1168.055176	12.0
1168.484741	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212388
PEPMASS=296.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_2-pyrrolidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)N2CCCC2=O)cc1
INCHI=InChI=1S/C18H17NO3/c1-22-16-6-3-2-5-15(16)13-8-10-14(11-9-13)18(21)19-12-4-7-17(19)20/h2-3,5-6,8-11H,4,7,12H2,1H3
INCHIAUX=MRVXJUYGUUHBJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212388
SCANS=905
100.114731	26.242018
103.122681	22.891747
107.049599	82.620316
110.095711	212.922318
112.075356	171.972305
115.054024	243.479767
127.054665	150.435944
128.062225	114.290276
128.10701	345.898285
128.115875	30.727751
129.068817	217.652924
129.102203	3385.791992
129.111359	60.501915
131.049774	32.25164
138.091553	183.106949
139.054108	131.885864
140.062119	567.267212
140.106888	4744.236816
140.117783	37.403629
141.069	692.323059
141.079987	24.377996
142.077408	798.944336
142.093536	32.5938
144.054169	28.455519
145.065948	32.43174
148.077286	42.577049
151.054153	726.047729
152.061829	4410.492676
152.072021	56.522141
152.076797	84.620323
153.056	34.480984
153.069702	5636.278809
153.078644	122.238808
153.086761	53.437801
154.070511	101.349724
154.083054	45.41951
155.061356	36.269722
155.084839	545.615417
155.100296	38.288918
156.147736	379.90741
157.102173	28.35581
165.070099	718.112793
167.048935	23.379669
167.084793	505.731659
167.089096	93.959137
167.996109	29.016733
168.029709	33.988434
168.044632	57.281765
168.056946	24448.486328
168.066742	205.6828
168.071304	346.412689
168.078918	76.808418
168.15094	36.146679
168.665619	22.069853
169.039856	47.411755
169.080902	72.819183
170.07254	8712.757812
170.084885	163.722214
170.091431	44.628609
170.101608	47.189724
171.086227	60.094906
174.160797	98.82682
179.062881	47.311214
181.064468	49.47567
182.066711	26.108332
182.072739	147.436462
183.080292	1541.360474
183.098251	26.407837
185.06163	25.757271
185.083313	36.51952
185.096054	21223.648438
185.105774	43.670761
185.114044	135.52269
185.164246	1768.574463
185.16925	151.826828
186.01973	40.448872
186.112061	99.807457
186.17215	36.268406
194.055664	34.480968
194.06044	318.60141
195.043427	966.088684
195.056931	56.387852
195.070694	31.999784
196.040573	25.036194
197.049393	43.009865
197.059372	1310.864746
197.070679	34.215801
197.087952	24.864311
201.090073	67.907951
210.090408	370.011383
211.062988	56.554199
211.075363	29724.976562
211.087509	223.319992
211.093216	397.899689
211.115891	51.137341
211.144012	251.503967
212.108887	31.505304
213.11409	22.966827
213.124084	30.518833
228.102829	24.635214
238.123428	47.462471
240.102066	394.86908
241.103882	70.090851
241.111023	504.056305
243.127579	24.995115
256.047363	22.611645
256.068573	30.989973
256.090027	24.745163
256.118866	58.477543
256.133514	47501.503906
256.15332	287.834808
256.179077	22.399858
256.196503	42.444324
256.203125	357.959442
256.209869	26.917543
256.608215	27.408098
257.031738	28.863852
257.116608	25.64448
257.121338	26.986212
258.135284	80.253441
258.14502	56.45369
258.263153	25.548771
555.208008	30.580692
926.561707	26.583681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212389
PEPMASS=405.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1
INCHI=InChI=1S/C27H20N2O2/c1-31-25-13-7-4-8-20(25)18-14-16-19(17-15-18)27(30)29-26-21-9-2-5-11-23(21)28-24-12-6-3-10-22(24)26/h2-17H,1H3,(H,28,29,30)
INCHIAUX=XEXOPMAEQYRVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212389
SCANS=906
108.045097	269.779358
110.060577	46.495834
111.063515	36.907776
115.054268	44.495556
117.056023	38.650612
123.067062	110.015892
129.070358	79.533806
140.06131	61.44566
141.069519	117.264534
141.080872	22.705021
151.05249	16.442842
152.062729	200.739624
153.069305	485.382751
155.085175	250.677017
165.06842	194.26239
167.070206	70.717461
168.056915	6856.487305
168.067078	225.87149
168.073425	55.92675
168.081543	134.030518
169.062897	918.207458
180.079437	69.504112
181.064896	24.164965
182.074753	39.155743
182.625626	10.089787
183.079987	1305.41626
184.073639	39.247559
184.080963	168.683716
184.095749	57.743332
194.071808	33.349953
195.040955	87.728645
195.080917	49.823769
196.051758	619.849609
197.060303	653.631104
197.081284	37.149727
201.090714	158.578308
203.083572	36.173149
211.025909	17.73847
211.075363	18561.074219
211.086792	177.902969
211.094208	55.56237
211.102798	30.527964
211.114075	23.205458
212.094498	50.239944
213.085632	22.397692
215.08577	68.918526
216.090714	125.829849
218.091843	75.82798
218.097565	73.808304
218.106033	59.819592
226.078506	124.129402
227.085175	274.248108
228.093735	70.160072
231.10202	42.939335
232.110504	66.829918
233.096176	47.012531
233.117752	94.87455
243.104553	180.784897
244.086334	125.016106
244.111984	1828.011719
245.111923	104.253014
245.133148	16.264757
246.090088	33.491745
259.112183	592.486877
261.114258	2769.587158
261.133911	81.862442
262.125732	81.900467
275.129059	50.17445
276.138672	2001.120117
276.148376	157.259003
320.128418	4153.64502
321.134064	202.731781
321.144073	14.774699
321.406189	17.907038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212390
PEPMASS=342.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_2-aminophenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2ccccc2O)cc1
INCHI=InChI=1S/C20H17NO3/c1-24-19-9-5-2-6-16(19)14-10-12-15(13-11-14)20(23)21-17-7-3-4-8-18(17)22/h2-13,22H,1H3,(H,21,23)
INCHIAUX=OTHFOJNGEQTPIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212390
SCANS=907
105.06871	22.963884
119.049042	1024.054565
119.061745	21.623636
123.081604	82.640045
129.101425	261.700287
136.05249	109.540451
140.060547	50.239849
151.075378	1691.177246
151.089325	89.422134
152.0625	62.796432
153.068802	136.947769
155.085709	51.568832
168.056564	2239.153809
168.067398	70.913658
168.073441	21.695259
168.776184	14.53729
183.078979	249.875259
183.091293	10.13875
195.123657	37.947075
196.050385	90.852798
197.054688	27.829487
201.090836	16.528765
210.841141	28.834188
210.866806	19.941633
211.075272	18289.015625
211.090088	260.1362
211.096283	86.726105
211.1026	13.863469
211.147049	12.609895
211.628876	15.71452
211.981705	10.363709
212.088333	92.138283
239.087799	24.232939
251.065125	30.590883
377.183899	12.463936
377.305908	39.55946
378.169769	1758.578857
379.163696	231.493942
379.180847	91.665573
380.773407	14.112465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212391
PEPMASS=320.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2ccccc2O)cc1
INCHI=InChI=1S/C20H17NO3/c1-24-19-9-5-2-6-16(19)14-10-12-15(13-11-14)20(23)21-17-7-3-4-8-18(17)22/h2-13,22H,1H3,(H,21,23)
INCHIAUX=OTHFOJNGEQTPIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212391
SCANS=908
103.054306	40.117279
106.040672	408.135071
108.057541	206.475769
119.049484	422.83902
120.982468	36.468758
121.064606	29493.136719
121.075554	347.872742
121.083672	63.32877
121.157265	16.813227
121.161926	14.450433
121.259018	12.572832
121.969093	20.161989
121.988983	13.148369
122.07386	52.492874
122.079712	90.903702
122.116562	19.030766
122.237312	15.142517
123.080269	261.028992
123.085442	109.461655
123.134819	12.68067
125.005745	35.575672
136.050766	13.968225
139.074875	1031.354614
149.041641	51.882545
149.071442	763.420837
150.925385	14.922042
151.01326	38.162647
151.016785	23.243126
151.045944	47.059185
151.063461	53.636898
151.075058	76929.445312
151.087387	75.103775
151.090973	561.044861
151.102921	25.00128
151.342377	17.056293
151.555161	12.693085
151.631943	12.887809
151.759735	18.705973
151.787048	14.012918
151.797546	13.533072
151.803345	15.880222
151.875763	15.948926
151.903061	22.695835
151.914841	34.788162
151.935974	15.56286
151.961105	14.685615
152.048309	13.184596
152.088348	83.028992
152.103699	52.520409
152.131851	15.07998
152.174957	12.856332
152.1922	14.601692
152.198349	24.153194
152.331558	14.145786
152.36116	20.752567
152.401947	10.115946
152.422119	14.119301
152.610428	23.709677
152.795792	10.335266
152.986923	22.598001
153.002182	20.520206
153.065765	19.570421
170.063049	14.836472
206.098801	37.596546
251.155746	54.300888
322.119568	1440.511108
323.115601	153.121704
323.179108	57.827625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212392
PEPMASS=320.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2ccc(O)cc2)cc1
INCHI=InChI=1S/C20H17NO3/c1-24-19-5-3-2-4-18(19)14-6-8-15(9-7-14)20(23)21-16-10-12-17(22)13-11-16/h2-13,22H,1H3,(H,21,23)
INCHIAUX=HWNMRHBVBIIOMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212392
SCANS=909
121.06414	159.999084
151.074829	100.676201
168.055969	26.242165
183.078979	28.093363
211.074707	127.300919
344.089203	51.400795
344.101868	3001.656982
344.111237	65.340538
344.129517	27.126236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212393
PEPMASS=400.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_3-methoxytyramine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2ccc(-c3ccccc3OC)cc2)ccc1O
INCHI=InChI=1S/C23H23NO4/c1-27-21-6-4-3-5-19(21)17-8-10-18(11-9-17)23(26)24-14-13-16-7-12-20(25)22(15-16)28-2/h3-12,15,25H,13-14H2,1-2H3,(H,24,26)
INCHIAUX=PVIJBSZLHDJIDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212393
SCANS=910
105.033203	251.860245
106.040955	255.94577
107.049171	2808.261719
107.059418	40.160633
108.06649	62.015991
108.073944	42.747139
118.039558	285.972534
119.048004	103.386223
123.083015	192.99794
135.044022	864.948181
136.051682	1126.120361
150.359344	25.102736
150.682007	70.301216
150.931488	117.112427
150.93959	43.152958
150.960022	85.424202
151.002182	18.326834
151.010529	57.160137
151.018036	19.20396
151.027618	69.301781
151.032593	22.97509
151.040268	148.702393
151.049667	79.516991
151.061996	220.233307
151.075562	257131.90625
151.090073	6993.745605
151.17395	39.433636
151.244293	65.01133
151.269897	17.787899
151.30098	20.972893
151.347321	44.21526
151.432159	453.504425
151.440247	530.443542
151.458313	17.38732
151.546875	23.459635
151.572357	15.360291
151.61821	19.121269
151.720688	18.768404
151.749832	67.859642
151.774109	22.734896
151.789703	41.695099
151.8022	20.440407
151.822693	21.782949
151.924316	52.888927
151.937775	37.77243
151.968857	21.005941
151.978989	33.474644
151.989365	25.128712
152.029785	83.926811
152.039261	48.941677
152.05307	19.25174
152.060959	66.418915
152.101151	16.448183
152.141846	23.32782
152.151245	43.975513
152.17189	18.557018
152.181473	48.052826
152.19989	33.745605
152.20755	17.59864
152.231308	40.646267
152.240326	16.150618
152.270386	21.34473
152.281509	44.452164
152.322678	20.017109
152.356445	43.162109
152.368301	24.759163
152.412369	21.551392
152.449783	34.213417
152.517441	42.251244
152.525116	32.722885
152.658554	23.823156
152.71376	16.455883
152.764404	16.321108
152.779404	16.018383
152.865219	33.197502
152.982956	20.078379
153.068359	15.146341
153.401474	29.016047
153.558594	19.728718
168.056671	1696.789429
183.078293	269.953674
196.053665	184.499313
211.056732	66.701462
211.0755	30300.291016
211.09137	347.93103
211.100021	65.184982
211.108459	36.854767
211.1306	56.709408
212.095352	67.895477
212.192703	17.028278
212.337967	21.377495
212.395706	17.505552
213.247101	31.060734
213.355423	25.150141
240.103775	218.168381
241.102081	38.938793
310.237396	28.510147
346.142792	43.923447
377.146515	34.754711
377.165588	33.850079
378.170227	782.279907
378.204285	21.857538
378.219208	28.453568
379.153595	34.18475
379.176605	45.76815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212394
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)NCCC(C)C)cc1
INCHI=InChI=1S/C19H23NO2/c1-14(2)12-13-20-19(21)16-10-8-15(9-11-16)17-6-4-5-7-18(17)22-3/h4-11,14H,12-13H2,1-3H3,(H,20,21)
INCHIAUX=OWRGVLGGFQNMKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212394
SCANS=911
106.040703	168.871994
121.064964	9086.321289
123.082405	136.325882
139.073929	591.667419
151.002594	88.050255
151.075119	51824.148438
151.086288	154.65889
151.09201	170.613235
151.587891	19.454176
151.832001	12.933495
168.056442	143.672394
211.075348	7462.708496
211.087067	500.737091
378.181976	78.42514
379.175262	93.409714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212395
PEPMASS=378.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2ccc(-c3ccccc3OC)cc2)ccc1O
INCHI=InChI=1S/C23H23NO4/c1-27-21-6-4-3-5-19(21)17-8-10-18(11-9-17)23(26)24-14-13-16-7-12-20(25)22(15-16)28-2/h3-12,15,25H,13-14H2,1-2H3,(H,24,26)
INCHIAUX=PVIJBSZLHDJIDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212395
SCANS=912
119.06736	11.0
141.520584	11.0
159.970093	11.0
160.32785	11.0
204.926422	11.0
220.574875	11.0
319.677917	11.0
322.717896	11.0
328.174896	11.0
369.162109	71.0
402.081421	11.0
431.18573	11.0
631.847534	11.0
691.164551	11.0
776.072144	12.0
829.210876	11.0
848.150085	11.0
944.798279	12.0
984.463928	11.0
1013.183044	11.0
1021.12738	11.0
1109.08667	11.0
1141.073608	11.0
1156.233276	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212396
PEPMASS=346.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1
INCHI=InChI=1S/C23H23NO2/c1-15-13-16(2)22(17(3)14-15)24-23(25)19-11-9-18(10-12-19)20-7-5-6-8-21(20)26-4/h5-14H,1-4H3,(H,24,25)
INCHIAUX=SRFZTHOZIDTHKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212396
SCANS=913
107.073708	14.735389
107.085312	63967.984375
133.090744	113.759277
134.92894	58.282673
135.004868	57.400333
135.02211	760.216553
135.117157	1284450.375
135.131119	65674.96875
135.609634	136.846725
135.839035	15.465911
135.919586	25.735731
136.190674	13.320587
136.203506	28.623354
136.223495	195.52565
136.255219	190.852264
136.579575	34.950188
136.952164	287.081879
195.122604	15.546858
210.09111	893.15625
362.071533	211.227386
362.082672	134.51915
362.212128	532580.1875
362.234863	46283.570312
362.361755	30.501143
363.299957	92.702637
363.489807	44.210495
363.856201	48.737465
364.157898	84.352829
364.422791	22.913368
364.542328	28.076826
364.712738	37.216549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212397
PEPMASS=454.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl) benzoic acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C23H17F6NO2/c1-32-20-5-3-2-4-19(20)15-6-8-16(9-7-15)21(31)30-13-14-10-17(22(24,25)26)12-18(11-14)23(27,28)29/h2-12H,13H2,1H3,(H,30,31)
INCHIAUX=TZEZHNDBZBLWJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212397
SCANS=914
105.056076	124.643166
120.081703	266.879822
211.075974	434.431885
303.122253	98.356834
451.212311	5549.912598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212398
PEPMASS=219.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ccncc2)s1
INCHI=InChI=1S/C11H10N2OS/c1-8-2-3-10(15-8)11(14)13-9-4-6-12-7-5-9/h2-7H,1H3,(H,12,13,14)
INCHIAUX=BZWHLQBTEBUUMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212398
SCANS=915
121.039658	1570.602295
124.021935	1675.727173
124.909485	92.555313
124.985542	67.862175
125.005646	311640.03125
125.018631	6344.431152
125.329941	235.473465
125.521141	18.712061
125.626793	18.492846
125.671135	53.047344
125.691772	26.365501
125.760559	46.771255
125.789276	32.323212
125.807022	44.722389
125.819382	13.445657
125.910095	60.275524
125.974838	58.305382
125.989853	101.567657
126.081062	34.373005
126.103653	44.1866
126.275383	137.97374
127.000496	296.723083
162.090714	109.028526
219.059738	34211.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212399
PEPMASS=236.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_cytosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2cc[nH]c(=O)n2)s1
INCHI=InChI=1S/C10H9N3O2S/c1-6-2-3-7(16-6)9(14)12-8-4-5-11-10(15)13-8/h2-5H,1H3,(H2,11,12,13,14,15)
INCHIAUX=XPAJVDOFTFACSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212399
SCANS=916
100.028793	90.224304
100.978767	50.660583
105.027451	73.306648
110.059341	50.379208
111.05558	432.90448
112.038734	671.810181
112.050514	26.562014
113.034431	929.040833
124.02108	111.105278
124.927094	25.324532
124.936966	153.261948
124.967651	732.684082
124.984703	550.658997
124.993607	222.531891
125.005653	399128.71875
125.01461	3994.831543
125.018768	5709.311035
125.028107	71.591339
125.102425	108.580872
125.330948	203.195221
125.337921	161.136841
125.381348	18.696806
125.550949	53.576767
125.570732	140.167877
125.578133	21.216726
125.642944	19.599947
125.659042	11.170037
125.689285	285.888306
125.697662	113.747246
125.730621	87.985451
125.762321	27.362896
125.771034	20.86923
125.79377	41.168484
125.802162	23.26634
125.81633	10.008224
125.827156	32.407597
125.836395	20.409534
125.853043	22.656403
125.877396	11.775918
125.900307	19.223747
125.929703	29.982344
125.948639	15.903642
125.977844	247.3974
126.004456	127.744743
126.019608	20.069357
126.069191	33.98922
126.086609	37.410488
126.098961	142.745483
126.131653	11.183022
126.149582	293.817963
126.178879	26.861925
126.203583	13.50271
126.267128	11.687046
126.310257	26.86784
126.335129	17.10507
126.363022	19.242697
126.376457	60.937248
126.390007	47.944187
126.439445	13.105293
126.565941	22.211651
126.587395	49.208996
126.605949	14.166697
126.775246	17.336308
126.815071	37.245255
127.001259	719.250549
127.09623	24.039331
127.570595	13.900008
132.97377	28.200346
137.034332	1233.337646
138.039352	248.90918
149.01889	33.407368
217.043427	2596.676514
218.0383	56.382927
235.05397	2950.196533
235.072495	41.133415
236.001434	21.945843
236.048615	910.445984
313.908051	41.844402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212400
PEPMASS=252.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2cccc(Cl)c2)s1
INCHI=InChI=1S/C12H10ClNOS/c1-8-5-6-11(16-8)12(15)14-10-4-2-3-9(13)7-10/h2-7H,1H3,(H,14,15)
INCHIAUX=JILDHXRJMZGOED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212400
SCANS=917
100.028198	1294.875977
110.998329	1186.145142
124.021866	63.250919
124.969292	122.531609
124.976913	43.942219
124.984619	133.696152
125.005722	221042.640625
125.019463	2045.28772
125.098274	30.549065
125.104454	12.976579
125.331169	51.512131
125.337921	30.550005
125.456474	35.905937
125.489471	30.520498
125.653809	41.712475
125.659126	11.78442
125.761223	20.624622
125.773773	152.504196
125.787048	113.646431
125.836372	136.762054
125.842506	19.871662
125.859215	34.340927
125.872795	31.047823
125.910248	16.209501
125.959663	17.281452
126.02877	40.383656
126.052193	15.020009
126.069351	10.685771
126.077728	43.19239
126.099876	16.575716
126.178398	22.18837
126.286644	32.675117
126.566765	12.393427
126.673904	46.368702
126.707306	32.899483
127.001701	936.954773
127.067299	18.954462
129.010162	228.915985
139.005768	163.835876
154.0056	2096.461426
165.052719	84.942398
252.024628	17057.128906
252.036377	270.486938
252.045868	137.351105
260.609802	15.505634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212401
PEPMASS=300.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)s1
INCHI=InChI=1S/C14H12F3NOS/c1-9-2-7-12(20-9)13(19)18-8-10-3-5-11(6-4-10)14(15,16)17/h2-7H,8H2,1H3,(H,18,19)
INCHIAUX=LRXYXBHHZXWSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212401
SCANS=918
109.044746	1156.437256
111.02813	112.252266
124.021545	746.089722
125.005455	5511.455078
129.102417	196.415405
139.036102	237.421448
159.016083	143.956955
159.041687	16003.357422
159.054779	235.75563
300.06665	8081.896973
300.085052	118.203171
300.093201	78.086105
300.155792	84.575523
302.062042	61.676746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212402
PEPMASS=295.974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ccc(Br)cc2)s1
INCHI=InChI=1S/C12H10BrNOS/c1-8-2-7-11(16-8)12(15)14-10-5-3-9(13)4-6-10/h2-7H,1H3,(H,14,15)
INCHIAUX=MHXWNMPYARMYLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212402
SCANS=919
100.023697	104.0
100.029663	483.0
100.697113	25.0
103.362274	25.0
106.684273	25.0
109.742683	25.0
112.177948	105.0
115.350677	146.0
117.458633	102.0
119.038414	308.0
119.707649	67.0
122.471123	230.0
122.987885	258.0
124.022919	73.0
124.658653	38.0
124.737579	210.0
124.8797	98.0
124.8955	194.0
124.946404	51.0
124.953026	157.0
124.970985	250.0
124.984879	702.0
125.005539	122658.335938
125.014282	1722.479126
125.021469	503.0
125.030807	97.0
125.055275	47.0
125.077126	145.0
125.09919	28.0
125.150345	62.0
125.332336	104.0
125.427895	63.0
125.642586	82.0
125.659576	107.0
125.672516	40.0
125.74823	26.0
125.764084	56.0
125.774651	25.0
125.785225	28.0
125.876831	28.0
125.901505	38.0
126.07074	82.0
126.084846	44.0
126.127182	44.0
126.160698	53.0
126.2295	25.0
126.250679	57.0
126.282448	25.0
126.349525	56.0
126.43428	30.0
126.457237	27.0
126.517296	52.0
126.718765	65.0
126.927475	26.0
127.000504	159.0
127.40036	72.0
127.598984	26.0
128.635391	44.0
128.751205	26.0
128.925903	29.0
129.102524	112.0
131.481476	25.0
140.148911	25.0
154.947021	378.0
158.964279	389.0
169.452942	25.0
169.959534	3335.69458
171.349365	30.0
174.050873	189.0
177.049713	25.0
177.962051	25.0
181.110245	25.0
181.139847	25.0
196.104538	105.0
197.954453	1409.60376
202.034286	128.0
216.969681	343.0
217.055283	71.0
223.077942	331.0
228.909653	25.0
258.312683	25.0
291.038422	28.0
295.973633	15687.273438
295.997467	58.0
296.005585	111.0
296.013672	42.0
296.046112	47.0
296.989807	47.777653
297.347351	26.0
297.390686	32.0
298.396393	30.0
298.442505	53.0
495.53772	87.0
495.572693	74.0
872.417603	25.0
873.327087	25.0
901.246643	25.0
904.474609	25.0
938.634705	45.0
1020.064758	25.0
1063.393799	25.0
1079.02063	25.0
1144.324463	25.0
1181.860474	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212403
PEPMASS=285.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_3,4-dichloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)s1
INCHI=InChI=1S/C12H9Cl2NOS/c1-7-2-5-11(17-7)12(16)15-8-3-4-9(13)10(14)6-8/h2-6H,1H3,(H,15,16)
INCHIAUX=KPEMXDUFAGCCOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212403
SCANS=920
108.269379	25.172352
125.005699	82309.742188
125.013985	2470.049072
125.018761	2147.669434
126.00103	1035.678833
159.971725	1801.456177
187.966675	656.041016
285.985748	13395.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212404
PEPMASS=368.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)s1
INCHI=InChI=1S/C15H11F6NOS/c1-8-2-3-12(24-8)13(23)22-7-9-4-10(14(16,17)18)6-11(5-9)15(19,20)21/h2-6H,7H2,1H3,(H,22,23)
INCHIAUX=QRORPJNVGYPBEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212404
SCANS=921
100.028831	1193.302124
101.021866	1028.550781
123.078468	88.776405
124.02224	7537.386719
124.932358	143.396973
125.005783	94731.9375
126.017937	555.491455
127.001747	3496.002686
127.033913	125.359795
177.031418	1979.501099
207.022812	763.923279
227.028748	55529.796875
227.046844	425.089691
245.036407	106.844978
250.028275	6555.928223
272.060638	332.902679
305.040955	5784.537598
325.047028	1160.749634
348.04718	10342.02832
367.987183	88.746101
368.053772	199668.609375
368.076935	7198.939941
368.832672	52.054977
368.953705	28.953325
369.2966	59.337814
369.34967	37.090031
369.517151	108.949684
369.57489	56.258755
369.614105	44.926006
370.418365	53.806667
370.538849	10.816647
370.632538	99.408279
371.194611	24.066889
373.119141	13.459395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212405
PEPMASS=234.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ncccc2N)s1
INCHI=InChI=1S/C11H11N3OS/c1-7-4-5-9(16-7)11(15)14-10-8(12)3-2-6-13-10/h2-6H,12H2,1H3,(H,13,14,15)
INCHIAUX=DUXFGCYAUATDNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212405
SCANS=922
105.072891	502.507904
108.054878	225.228165
109.0532	51.820255
109.0644	751.578064
110.070633	1097.828613
111.054131	783.677734
116.089462	198.745712
117.091248	32.511585
119.024048	240.441177
124.020065	147.428329
124.720032	41.757404
124.868614	443.005341
124.92598	66.225159
124.950638	512.18396
124.978271	227.063766
124.987099	71.300537
125.005898	567039.3125
125.012939	972.35437
125.019089	12766.192383
125.025566	659.203552
125.032089	67.016571
125.089287	32.215836
125.116806	46.113892
125.33062	937.40332
125.337456	874.786133
125.472511	33.175774
125.538094	16.685829
125.59436	94.515358
125.605614	20.173843
125.610893	176.496918
125.676407	37.671268
125.685158	29.962387
125.69548	75.680069
125.739655	105.143539
125.764732	20.870897
125.782814	33.00584
125.790031	102.217285
125.816612	39.276001
125.821571	163.530716
125.843979	39.726795
125.86274	23.080841
125.874306	49.693054
125.893562	42.43998
125.902794	34.719193
125.915054	237.103104
125.937622	64.089005
125.993645	44.506104
126.03344	47.035656
126.102081	30.889107
126.11483	29.349426
126.149078	54.76091
126.159874	54.653481
126.168266	53.2015
126.175278	18.439941
126.201805	31.552258
126.232559	23.97966
126.261658	50.269581
126.288383	13.81942
126.298973	31.658306
126.3078	26.567305
126.316513	53.408215
126.343109	36.792831
126.362198	174.417206
126.380013	121.906654
126.395103	26.093111
126.4524	199.877945
126.635468	25.549858
126.817314	10.203766
126.888077	69.136475
127.001823	2017.236694
132.057251	276.931091
136.050919	2529.04834
155.057602	91.663933
158.070801	119.866951
170.067764	445.111908
171.071381	87.062416
171.081696	314.266449
172.087189	125.843674
182.070496	57.423706
183.078827	1317.338379
184.086426	94.211441
201.03537	273.264648
215.051361	185.265411
216.058578	9478.243164
217.038666	70.180214
233.076035	285.562622
234.069641	13024.368164
234.080093	289.059937
234.09996	31.423065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212406
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212406
SCANS=923
104.050026	701.272705
117.045258	73975.875
118.663437	41.128811
128.048553	4913.233398
129.044647	1529.976074
130.039841	258.176422
135.054367	1764.485718
140.048492	2842.789551
141.067566	6041.597168
143.075577	72.972893
151.054077	77069.828125
151.06488	3085.423584
151.084381	83.962074
152.0495	9930.208008
152.066635	1766.026733
154.065155	1626.565674
167.062988	4617.86377
167.073013	25106.753906
169.064651	5471.503418
170.060349	246.034744
177.05751	21628.064453
177.90976	39.325611
178.064865	88381.03125
179.072006	16785.345703
181.453003	31.04273
193.07637	4078.186035
194.083527	91745.726562
194.096558	88.575829
194.929565	78.306389
195.053177	644.171509
195.058838	1202.869019
195.072037	1238.848145
195.092026	1842246.375
195.103607	30.622358
195.109161	82175.570312
195.213211	528.630432
195.245605	67.43869
195.438644	93.69352
195.577133	45.975101
195.759003	198.700699
195.983429	217.523499
196.076065	11889.611328
196.12883	95.448174
196.185822	23.954706
196.278824	48.763737
196.336441	84.863678
196.397308	106.951256
196.42572	10.684141
196.432404	182.971298
196.658966	119.40509
196.932373	35.54784
197.178986	145.068542
197.410751	40.139805
197.472198	39.937466
198.069092	112.67804
792.363281	22.007395
891.109741	13.189948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212407
PEPMASS=233.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ccncc2C)s1
INCHI=InChI=1S/C12H12N2OS/c1-8-7-13-6-5-10(8)14-12(15)11-4-3-9(2)16-11/h3-7H,1-2H3,(H,13,14,15)
INCHIAUX=NFCGRAORKOQXOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212407
SCANS=924
107.061066	98.915733
109.075844	1972.54541
109.084328	62.281723
109.86425	27.978674
110.060089	21420.464844
110.06958	411.222473
110.646172	13.326288
110.830582	16.406942
124.021553	975.108765
124.02858	82.235588
124.931335	35.523727
124.981071	25.885715
124.987434	59.02401
124.996323	145.898392
125.005775	62290.988281
125.017151	354.194031
125.751793	16.143446
126.082275	19.406029
126.148056	20.545843
126.225975	18.172972
126.832146	38.142868
127.002113	299.323914
129.106506	29.139875
135.057098	775.556213
233.074356	6750.364746
233.089798	36.035698
235.070267	56.055645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212408
PEPMASS=136.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212408
SCANS=925
102.04686	425.29834
103.053947	2777.938721
103.059532	93.210266
105.044067	41.868233
106.064911	2997.055176
115.053581	1381.043091
115.061783	138.91954
117.069916	1963.499756
119.061966	126.18045
119.085411	14950.176758
119.095253	536.500183
119.133957	33.832966
119.546539	18.023726
120.081268	1073.756592
121.088448	11528.540039
121.098419	308.760376
121.105957	136.587448
134.095322	159.663055
136.112	10205.242188
137.097137	95.021614
147.090805	476.090546
773.204834	13.005595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212409
PEPMASS=235.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ncccc2O)s1
INCHI=InChI=1S/C11H10N2O2S/c1-7-4-5-9(16-7)11(15)13-10-8(14)3-2-6-12-10/h2-6,14H,1H3,(H,12,13,15)
INCHIAUX=VRLHSPWLBLNAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212409
SCANS=926
100.024307	43.258205
100.028572	412.67041
105.069351	496.113251
111.055824	9016.624023
111.063988	439.687378
112.039474	4477.989258
112.046036	303.486176
112.052452	94.298103
113.049995	28.063459
114.086029	39.005188
121.023308	35.465836
122.00666	27.093777
123.999367	62.012215
124.02182	497.836884
124.812019	29.274157
124.829689	56.132206
124.847443	35.959312
124.858727	316.251251
124.869408	48.571377
124.880386	68.473145
124.906494	32.582947
124.91066	29.148893
124.916389	29.859797
124.924591	74.621353
124.932793	49.984741
124.943428	428.680328
124.955063	208.29007
124.960274	29.843729
124.96756	145.436218
124.972351	198.012314
124.979103	240.658661
124.986588	100.68644
124.99247	416.520996
125.005783	346806.59375
125.018623	5302.951172
125.028954	215.067474
125.089401	70.443474
125.100189	40.700611
125.120262	49.077442
125.134323	24.061575
125.150948	30.51906
125.28524	24.820621
125.330849	242.893616
125.337364	205.604752
125.427795	27.027533
125.500664	33.729473
125.568253	36.605236
125.585556	69.246094
125.602386	37.765347
125.608337	104.51622
125.651642	27.713335
125.677017	31.103678
125.707718	30.605299
125.71769	62.287128
125.731705	38.225334
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125.765236	41.285515
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125.796982	25.589392
125.804855	28.702507
125.822548	115.13958
125.853928	33.213699
125.909737	162.562576
125.925537	56.685745
125.947388	39.581646
125.980309	160.121475
125.987167	36.506565
126.033798	31.0982
126.053734	48.02824
126.061241	30.086815
126.082687	29.659935
126.219833	35.912624
126.25386	32.153797
126.323624	51.220425
126.349724	37.918949
126.359253	107.299225
126.507179	43.536182
126.532776	31.517454
126.55632	70.389359
126.628014	98.384842
126.644936	83.301857
126.7341	51.36132
127.001808	843.469482
127.008514	48.8582
127.082153	29.757126
127.291969	110.563202
137.034592	14692.291016
137.045135	116.519981
137.053391	162.739777
147.067123	42.764446
189.048218	53.176838
193.009094	36.738838
199.032562	67.331268
217.020065	108.768555
217.043381	27516.476562
217.06131	94.289276
218.038757	419.852264
218.064819	27.436113
234.13208	51.824574
235.053543	26910.933594
235.070389	173.3414
235.077728	37.85556
235.568115	36.005722
236.067673	89.400856
237.049866	113.061462
237.061188	31.147274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212410
PEPMASS=143.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC=C(C)S1)O
INCHI=InChI=1S/C6H6O2S/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
INCHIAUX=VCNGNQLPFHVODE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212410
SCANS=927
100.029846	421.905243
124.019554	271.72522
125.005577	37800.585938
125.014069	791.010803
126.065819	29.300194
126.149643	71.400085
126.182755	90.606293
170.063324	3284.225098
978.069092	12.136072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212411
PEPMASS=170.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(C)C)s1
INCHI=InChI=1S/C8H11NOS/c1-6-4-5-7(11-6)8(10)9(2)3/h4-5H,1-3H3
INCHIAUX=RBRPPMKUMKRPET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212411
SCANS=928
124.021614	1662.184937
124.803345	107.574959
124.850029	50.888901
124.874435	16.475992
124.887573	41.29641
124.894592	27.847469
124.928116	30.958229
124.942413	69.301071
124.964661	95.50547
124.97126	24.15555
124.981995	46.115875
124.989449	200.913071
124.996208	118.019424
125.005974	146246.046875
125.018784	2495.135254
125.027161	27.49054
125.03096	13.569489
125.073792	22.634558
125.087357	14.037455
125.144478	18.510088
125.154755	26.246964
125.204605	20.438477
125.304565	28.595121
125.330872	196.670074
125.337929	163.736908
125.35746	13.280062
125.370735	17.004238
125.51046	13.472723
125.572174	17.481838
125.580742	12.855154
125.585304	21.878227
125.606354	15.19812
125.623886	26.115175
125.639229	17.228333
125.649368	17.170208
125.668304	25.516665
125.698227	28.404762
125.746132	34.678997
125.759476	13.925104
125.784096	15.149621
125.794739	25.142448
125.809464	18.239107
125.827118	20.878956
125.832123	13.418155
125.85968	36.52813
125.902405	14.466699
125.909767	19.24572
125.946762	37.702679
125.961876	30.317822
126.018532	96.512886
126.074303	13.523381
126.100304	23.874516
126.133797	15.519576
126.278244	10.187616
126.285568	19.902262
126.30307	21.778994
126.319359	15.492986
126.673996	12.120797
126.726929	11.095941
126.784187	22.524839
126.799911	23.445883
126.830589	14.111652
126.843063	19.033237
127.000916	1252.141602
127.00264	198.439911
168.081436	53.809933
195.091141	762.379211
195.937805	16.685699
196.019287	38.913982
196.034393	16.702868
196.045151	33.559803
196.065414	114.734978
196.07579	35779.328125
196.096451	48.587505
196.11026	13.167223
196.137177	14.830293
196.785507	12.139539
196.893951	32.555698
196.968414	13.967823
197.34552	12.39437
197.50293	29.500534
197.572021	11.487571
197.58992	18.524134
197.662582	16.088839
197.87561	18.328915
221.074463	27.986528
260.03653	20.154825
276.086273	30.260984
319.090088	17176.615234
319.110046	149.921326
319.125153	29.325527
319.187958	29.182419
319.284729	12.494582
319.979248	13.713357
320.112274	68.878334
320.280334	13.736222
320.537628	21.529503
321.086578	285.343811
321.151855	10.705289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212412
PEPMASS=252.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_3-(methylthio)propylamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)c1ccc(C)s1
INCHI=InChI=1S/C10H15NOS2/c1-8-4-5-9(14-8)10(12)11-6-3-7-13-2/h4-5H,3,6-7H2,1-2H3,(H,11,12)
INCHIAUX=UHHMLDRFBVQEDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212412
SCANS=929
100.00737	15065.673828
100.015984	71.493996
100.021523	449.966919
100.116867	300.850037
101.003052	90.553734
103.377777	29.713428
108.97506	62.54678
108.98378	58213.933594
108.992821	138.229294
108.99733	140.702179
109.004662	39.491596
109.047455	40.780888
109.05452	16.710611
109.106873	15.150589
109.968956	12.634252
109.998978	69.128914
110.058556	531.927551
110.237579	38.427456
111.276535	559.402161
111.994926	668.819275
117.066612	14.35261
118.945442	68.578766
125.00206	38.508057
126.01107	2621.550049
126.880707	92.559486
126.967255	36.090321
126.995003	187.610046
127.008102	1259.734497
127.018166	178827.25
127.032593	2163.083252
127.038475	611.129517
127.047371	10.916464
127.091164	15.550633
127.144402	55.128143
127.217209	14.375128
127.264709	14.634235
127.634468	148.724091
127.686882	14.240285
127.705872	14.344748
127.723137	14.022525
127.736183	21.754946
127.788795	87.762207
127.818153	12.71824
127.866058	58.062519
127.891769	14.609062
127.937355	229.132248
127.94696	256.81369
127.975395	21.565872
128.002548	430.698944
128.015198	463.581909
128.352585	50.538475
128.447556	12.2902
128.464447	17.10371
128.477203	15.412044
128.71907	12.092792
129.014725	91.231285
129.045425	14.705285
129.335495	60.110641
129.669662	172.260315
133.968216	377.846497
144.960373	7346.678223
144.974655	29.136625
144.979996	344.494446
145.973068	30.609079
160.979874	1805.117554
161.959732	22.782112
161.986877	65025.234375
162.002853	1066.531128
162.848755	10.622336
162.931625	168.413528
162.96434	41.322586
162.972229	879.958496
163.079407	14.012119
172.966888	6450.285645
172.978378	48.156433
696.990417	49.2537
782.122131	41.30077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212413
PEPMASS=230.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)c1ccc(C)s1
INCHI=InChI=1S/C10H15NOS2/c1-8-4-5-9(14-8)10(12)11-6-3-7-13-2/h4-5H,3,6-7H2,1-2H3,(H,11,12)
INCHIAUX=UHHMLDRFBVQEDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212413
SCANS=930
100.025253	826.958313
100.029877	2211.678711
100.04097	14.132573
100.076134	109.212791
100.144485	13.135384
100.308212	187.233215
120.952667	47.143002
122.005745	37.512718
123.99762	20.659437
124.02166	2205.636475
124.895935	25.928638
124.963959	26.330851
124.981087	31.953085
124.991234	35.036972
124.99572	640.44928
125.005692	163276.484375
125.016823	2137.267334
125.020882	212.30162
125.030678	713.00354
125.07061	35.198044
125.082603	20.319532
125.099335	24.58267
125.298668	33.379906
125.331169	20.644606
125.46286	10.428999
125.472939	22.982546
125.600891	16.712101
125.618073	17.828033
125.675194	10.075902
125.750557	99.765793
125.758408	10.375498
125.767609	90.588539
125.788857	13.477291
125.865089	24.827042
125.88224	69.073128
125.893509	13.19088
125.959679	122.733009
125.993721	17.851328
125.998627	89.484764
126.088158	101.699074
126.110153	55.669594
126.326874	31.136513
126.479179	24.290659
126.499725	21.754469
126.819557	24.13718
126.897392	10.276478
126.99295	15.192393
127.001564	406.435364
127.562378	14.297008
138.952271	285.471436
138.962433	42.689018
142.032059	34748.648438
142.043274	164.796997
142.048096	28.375629
142.204742	16.109512
142.613144	10.733512
142.885132	112.393135
143.007172	10.55422
143.022141	10.876467
143.178085	15.578109
143.207275	14.016049
143.886276	21.317249
156.928543	20.814217
156.961517	66.78833
156.97084	22.137938
179.990036	61.921429
198.031525	11.963955
198.057541	24.801483
198.078903	33.680367
198.09494	24504.138672
198.105011	410.053375
198.111176	299.055206
198.12117	15.256925
199.087128	36.687927
199.120544	11.504001
199.285645	10.119752
200.097931	20.975069
200.130478	11.376062
230.747787	18.449926
316.383911	50.062702
410.96048	21.652002
921.768738	11.190332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212415
PEPMASS=212.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCC(C)C)s1
INCHI=InChI=1S/C11H17NOS/c1-8(2)6-7-12-11(13)10-5-4-9(3)14-10/h4-5,8H,6-7H2,1-3H3,(H,12,13)
INCHIAUX=UTMQOFBCMPRITQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212415
SCANS=932
100.029541	484.964813
123.054626	23.034689
124.021599	42.031876
125.005226	20470.396484
125.016304	388.367157
125.024605	145.179276
125.041595	10.212807
126.091301	256.074677
126.134232	18.267122
129.934662	167.623199
130.008148	328.503632
135.518829	16.465324
136.041412	72.005295
147.030975	300.493683
153.07135	18.992115
154.078461	25.821419
169.042282	25.795483
169.098312	20.69557
169.104462	19.77174
170.02626	97.530685
170.062683	1954.095825
171.090836	218.298203
212.10817	30.663967
213.11647	50.301468
425.102051	25.401686
1046.722168	13.15884
1103.175171	16.066656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212416
PEPMASS=276.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)s1
INCHI=InChI=1S/C16H21NOS/c1-10-2-3-14(19-10)15(18)17-16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,11-13H,4-9H2,1H3,(H,17,18)
INCHIAUX=WCHKRTASJUCPGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212416
SCANS=933
103.054329	171.0
105.057838	607.0
105.068214	65.0
105.818153	77.0
106.065353	11154.0
106.074654	324.333344
106.081657	68.0
106.61129	52.0
106.771889	23.0
107.034966	39.0
107.311371	12.0
107.368324	71.0
107.431801	11.0
107.780457	14.0
112.370995	12.0
118.066849	451.0
120.080948	3314.515381
120.673607	13.0
121.088409	799.452393
121.100136	12.0
121.219421	49.0
124.022919	145.0
124.825294	25.0
125.006172	5108.321777
125.012764	211.678421
125.445488	37.0
127.003571	116.0
130.58255	70.0
133.940308	65.0
134.071213	1125.0
134.083939	116.0
135.092133	344.0
143.335114	11.0
148.084061	91.0
153.279633	11.0
160.463165	12.0
192.346344	12.0
200.05011	81.0
204.198792	12.0
210.002899	12.0
213.114258	121.0
216.041122	220.963913
216.049286	939.036072
216.072998	85.0
218.03981	74.0
224.068954	12.0
239.128448	260.0
241.989639	12.0
243.131958	137.0
246.594788	12.0
264.539246	12.0
267.12558	139.0
270.736572	12.0
277.947479	12.0
304.847229	12.0
326.941071	12.0
330.392029	12.0
335.124969	12.0
350.121094	2389.5625
350.136108	288.58963
364.871307	14.0
365.04834	68.0
365.143707	18720.517578
365.209473	56.745613
365.366486	97.0
366.1745	15.0
366.411957	64.0
366.580353	30.0
366.604401	42.0
367.16095	184.0
367.224152	29.0
367.30542	22.0
367.413788	13.0
367.612488	52.0
367.742004	25.0
368.022156	15.0
368.468201	32.0
368.655151	12.0
368.7034	12.0
371.673859	57.0
372.349396	128.0
419.216034	12.0
430.312042	12.0
459.190826	12.0
478.808563	13.0
490.272491	12.0
505.509705	12.0
533.45752	12.0
555.770447	12.0
568.056274	12.0
596.769592	12.0
597.798279	12.0
608.536804	12.0
621.405151	12.0
704.607361	12.0
718.482788	12.0
745.567017	90.0
884.016235	12.0
889.947388	12.0
890.697205	12.0
928.092896	12.0
934.016235	12.0
950.678589	12.0
1088.907349	12.0
1140.481079	12.0
1159.634155	12.0
1172.355103	13.0
1178.817139	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212417
PEPMASS=298.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic acid_amantadine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)s1
INCHI=InChI=1S/C16H21NOS/c1-10-2-3-14(19-10)15(18)17-16-7-11-4-12(8-16)6-13(5-11)9-16/h2-3,11-13H,4-9H2,1H3,(H,17,18)
INCHIAUX=WCHKRTASJUCPGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212417
SCANS=934
103.055038	55.539108
104.048065	144.385742
105.058289	571.946533
106.066063	567.264771
107.074234	228.391418
111.026024	197.317993
117.056862	86.002068
117.071342	194.541565
118.027107	92.702553
118.052368	92.685738
118.062943	144.252762
119.060196	1998.20752
119.072281	50.220959
120.05542	79.093369
120.080986	5439.387695
120.090179	114.593224
121.015526	32.715267
121.03833	90.221458
123.023544	77.5756
124.021996	143.057632
125.005745	48075.796875
125.013618	169.677307
125.018547	905.874268
125.027771	49.16489
127.001343	1294.468018
128.060822	422.377991
129.071259	500.527161
130.065918	512.710327
130.154907	76.201813
133.076355	7090.452148
133.091049	186.47644
134.073837	219.97699
134.083939	10709.217773
134.097214	144.472366
134.105927	107.108009
135.024887	179.2901
135.091751	795.894348
140.050217	226.560455
140.057968	92.524925
142.064545	282.98172
143.066345	55.195599
143.072235	262.976349
144.080521	1183.328857
145.051376	333.106323
146.033096	378.230103
146.062729	64.001366
154.064926	2670.512939
154.074722	127.764061
155.083099	118.486809
157.052414	74.078308
158.060638	253.300339
159.027557	201.346924
159.067261	139.117935
161.042023	3453.498047
163.038345	79.989326
171.026505	452.466492
171.068329	234.014297
172.033081	96.350822
172.078949	555.52948
173.02951	5725.385254
173.042053	419.642242
174.050858	494.242584
175.054916	84.051201
182.060791	1482.499634
183.067886	4053.204102
186.037323	1853.50769
186.058929	123.833199
188.017456	127.85482
188.053314	3346.023438
189.021637	85.811012
195.122635	58.881069
197.070221	128.304153
198.036331	929.951843
199.038467	97.641685
200.032333	74.43248
201.024292	2944.776611
204.048157	677.146118
204.060165	82.496017
215.039978	1104.956787
216.002716	39.94783
216.03273	349.736542
216.047791	48138.597656
218.043472	1084.807617
225.122879	85.577377
241.140244	32.116665
242.12532	156.743484
244.054138	496.870239
350.1185	128.671143
364.132538	151.369278
364.77301	99.497856
364.911743	51.640121
364.958099	109.82196
365.108185	185.731689
365.117859	391.549622
365.143585	214726.71875
365.165375	10663.776367
365.30661	82.005096
365.432007	42.572292
365.709656	480.521667
366.005432	55.798973
366.089081	58.300663
366.107697	158.716278
366.164276	89.349373
366.196655	40.078293
366.401886	36.184547
366.430756	71.757309
366.615204	52.503983
366.799713	43.885303
366.83432	52.219929
366.905701	65.653557
366.983887	44.211498
367.892426	36.707611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212418
PEPMASS=190.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212418
SCANS=935
100.033836	253.500504
102.049706	533.039917
103.02977	1243.014648
104.048912	4141.107422
104.066986	70.052666
106.066483	1416.467651
109.044128	2322.757812
116.049423	131.103867
116.976471	322.670227
117.05764	28011.929688
117.068695	970.996765
117.072701	38.843746
117.987938	39.133278
118.018799	61.021984
118.045753	194.750809
118.065002	30763.097656
118.077141	1034.203735
118.084145	28.97587
119.558182	136.295227
128.049973	335.34491
130.041061	484.30127
130.065384	1695.217041
131.946503	86.529068
132.044312	36438.25
132.056427	532.874573
144.026138	144.764908
145.05217	9071.545898
145.071045	132.280975
146.040329	2015.529907
146.046524	133.922195
146.060333	48468.9375
146.073883	472.431152
146.081146	107.244568
147.0793	1798.959473
148.03627	24.270973
158.060028	1061.546265
159.04039	2325.590088
174.055069	17263.080078
174.068085	707.666443
175.063416	42115.757812
175.075607	216.934036
176.533707	14.04257
190.0336	24.550785
190.086548	106665.203125
190.103485	720.452698
190.158554	39.696827
190.486374	44.41473
190.495041	27.268192
191.081879	1315.092773
191.307144	40.294224
191.384201	21.37772
191.400497	23.906895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212420
PEPMASS=316.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_adenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncnc2nc[nH]c12)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C18H13N5O/c24-18(23-17-15-16(20-10-19-15)21-11-22-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,19,20,21,22,23,24)
INCHIAUX=AUZTYIATALWKIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212420
SCANS=937
137.045959	62.493481
152.062469	301.961578
153.069656	1418.872925
181.065231	3902.544678
181.075378	249.054489
316.109741	162.723755
316.119873	2044.147461
317.129456	78.818108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212421
PEPMASS=276.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_pyrazin-2-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cnccn1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C17H13N3O/c21-17(20-16-12-18-10-11-19-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,19,20,21)
INCHIAUX=BMWVRBDWTCHVPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212421
SCANS=938
103.054787	387.790955
105.070267	10832.938477
109.019814	330.171265
125.050713	2232.69751
136.029739	458.826477
154.041229	311.964874
155.047852	6752.328613
172.05127	3391.964111
259.111084	2730.915039
276.114777	1674.293701
277.126801	141.962921
700.528198	203.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212422
PEPMASS=424.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H15F6NO/c23-21(24,25)18-10-14(11-19(12-18)22(26,27)28)13-29-20(30)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-12H,13H2,(H,29,30)
INCHIAUX=SZTFPPZCBZZVKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212422
SCANS=939
152.062851	99.0
153.070053	417.827576
155.085861	592.0
155.095261	98.0
155.725723	44.0
180.081879	171.0
181.065674	1296.0
210.089462	157.0
227.028717	2451.425537
228.520172	42.0
258.120911	117.0
267.770294	51.0
272.105377	87.0
361.118988	98.0
364.091766	100.0
366.270752	74.0
404.112091	88.0
404.124725	34.0
422.334717	69.0
423.759308	37.0
424.113464	7323.472656
424.212067	39.0
425.008209	45.0
425.152344	81.0
425.285248	285.0
425.43573	42.0
426.479492	48.0
426.816864	39.0
428.515564	31.0
429.309235	11.0
442.127472	28.0
480.101593	11.0
604.915588	11.0
765.555237	11.0
1087.540405	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212423
PEPMASS=195.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212423
SCANS=940
104.049385	124.348831
105.044365	302.522217
115.052628	98.919212
116.049393	320.60318
117.044525	11304.470703
117.052917	311.16452
117.058914	279.268311
118.06131	244.358398
128.050156	460.898865
129.038864	269.231537
129.045578	906.719727
130.039749	112.147141
140.050385	958.135376
141.055511	87.152374
141.068542	364.995697
142.064926	38.291885
142.072418	79.81057
143.074356	276.5336
150.046921	396.896271
151.045837	56.150921
151.054779	9604.553711
151.064835	118.19648
152.048798	1009.48175
152.062775	428.54541
153.056686	358.47995
154.064301	702.166748
155.059982	179.473755
155.073837	155.778595
156.06694	42.084534
166.064941	245.317169
167.058487	119.273056
167.063843	134.950439
167.073135	2341.439453
167.081451	366.409363
168.067902	242.728043
168.080399	2768.324707
169.06485	471.219971
169.074936	708.042786
170.065506	78.970345
175.621658	41.68961
177.057724	3663.490234
177.067902	404.803772
178.065369	13767.56543
178.079285	209.526077
179.054749	137.25473
179.061203	462.168701
180.062836	614.634827
191.059067	39.934814
192.068573	100.76709
193.074738	1412.197632
194.060562	65.711761
194.070038	32.912468
194.083496	9833.544922
194.099365	134.904877
194.108566	947.476685
194.125595	39.113838
194.959885	51.97221
194.987656	40.018475
195.014221	39.591759
195.037277	166.82901
195.049164	88.093124
195.068481	103.360428
195.091904	313344.78125
195.108551	6572.800293
195.118378	56.880661
195.176132	34.547634
195.211395	182.809387
195.246109	131.519272
195.282883	40.287914
195.341125	33.633492
195.414001	30.707838
195.49736	201.947708
195.505371	264.159637
195.783798	51.78302
195.960938	32.209812
196.019302	34.668148
196.027328	51.165936
196.03981	51.30584
196.075256	487.652924
196.08374	664.744507
196.119156	219.570602
196.182648	53.8246
196.190384	28.896513
196.219971	59.488846
196.233429	53.491703
196.242172	81.046494
196.246094	143.62291
196.275375	46.770706
196.309647	445.925903
196.364716	28.993628
196.383453	46.087303
196.445724	147.542313
196.496292	30.937313
196.579254	31.593058
196.608521	32.645512
196.652924	66.96357
196.665848	48.569401
196.725418	35.875946
196.746643	87.735237
196.803177	31.172291
196.935135	147.383957
197.078506	153.107574
197.189194	115.311234
197.366821	36.575306
197.85463	40.65855
204.058167	124.691437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212424
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212424
SCANS=941
102.047279	9876.527344
103.054298	67860.25
103.061813	927.754578
105.044067	6365.763184
106.064941	66596.992188
106.077423	1113.881226
115.054031	22048.111328
116.063133	1532.196655
117.06929	43552.222656
119.085243	281741.59375
119.093758	1000.320923
119.104324	4808.080078
119.91909	1151.957031
120.080727	39062.339844
120.095169	386.349518
121.088364	225249.40625
121.10096	3244.685547
122.086632	2049.775879
134.093018	336.888733
135.100647	2949.575684
136.111893	169878.90625
136.126007	2469.511963
137.096466	1716.20105
147.090729	4792.848145
193.445801	351.548981
893.961243	1555.324097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212425
PEPMASS=267.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1
INCHI=InChI=1S/C17H18N2O/c20-17(19-12-10-18-11-13-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,18H,10-13H2
INCHIAUX=NLAJSOUSZYQAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212425
SCANS=942
109.156326	33.102734
123.090408	52.941132
123.097626	53.302841
127.055634	135.177628
132.011703	222.194244
151.053696	1048.699829
151.070999	77.187439
152.062073	8577.251953
152.075912	57.265865
152.084305	154.263367
152.677505	57.036198
152.898148	17.426798
153.060959	68.421562
153.069809	25588.591797
153.085083	383.520264
153.096893	24.441942
153.282486	29.355368
154.07872	17.091578
154.485001	11.927018
171.080551	724.979126
179.060623	112.795349
181.052765	100.393486
181.065125	73678.085938
181.075058	1477.559448
181.090439	75.747673
181.1008	66.870583
181.332367	22.029469
181.45665	30.303854
181.464584	36.590279
181.487869	32.233208
181.989502	34.567509
182.006302	22.637604
182.081482	277.618744
182.093002	141.706467
182.120911	24.477835
182.137924	16.642269
182.161102	14.349225
182.210968	35.293056
182.27475	23.814194
182.428009	23.566912
182.894669	17.179962
183.108856	36.405796
183.282593	103.948364
183.295425	18.63953
183.90892	25.108526
267.149231	3427.832764
267.205719	35.196342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212426
PEPMASS=302.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
INCHI=InChI=1S/C20H15NO2/c22-19(17-9-5-2-6-10-17)21-20(23)18-13-11-16(12-14-18)15-7-3-1-4-8-15/h1-14H,(H,21,22,23)
INCHIAUX=SKGAABAHICWYMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212426
SCANS=943
105.037346	2335.650879
151.055847	207.494232
151.067886	75.469627
152.061905	2584.619873
153.069916	9193.855469
154.07872	305.074738
171.081543	229.42041
181.065369	50231.847656
181.080231	1157.503784
181.094269	38.151752
182.093414	126.533318
182.118683	20.820814
182.231033	50.537556
182.326447	21.099718
182.433884	32.721096
196.533722	11.147398
238.123001	39489.410156
238.141937	225.4104
238.852142	39.657524
239.053543	42.163292
239.146866	132.210968
302.121277	2471.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212427
PEPMASS=314.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-fluoroaniline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H14FNO/c20-17-10-12-18(13-11-17)21-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,21,22)
INCHIAUX=HYVIQMOTXOGRJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212427
SCANS=944
100.190544	17.779688
103.05439	599.425537
103.124771	41.003239
104.037956	45.035316
104.050011	631.357605
105.046021	65.875938
105.056923	4862.998535
105.067612	73.298187
105.07402	22.007528
106.053345	141.860428
107.068436	142.344589
107.073013	47.651051
108.080215	169.831421
110.059952	987.798584
110.069649	38.661957
111.053787	24.650488
114.092239	59.411674
116.04892	47.036545
117.058044	100.786095
118.05201	128.158447
118.064888	321.963776
119.060806	4426.587891
119.067535	12.817708
119.072617	888.631775
120.055626	5779.588379
120.08075	16299.71875
120.091248	77.079224
121.076515	72.185486
121.088791	1333.441162
124.077553	48.925442
126.091385	9010.385742
126.102921	310.346527
129.101807	3267.807373
129.114609	363.395355
133.076218	6793.516113
133.084244	540.256531
133.090637	55.235172
135.0914	1747.903809
136.10289	37.810833
147.091873	27.750998
148.087326	109.114662
152.060608	47.635921
153.070389	30.12019
156.150238	25.402901
167.075714	27.303062
168.058594	29.849617
169.077896	36.996063
169.087173	74.399345
170.081146	30.651852
171.148758	1776.344849
171.154358	527.821533
184.089172	22.997862
187.029587	22.277731
196.094727	24.307383
197.096619	23.827633
197.128494	135.532257
198.11319	70.772026
211.0755	245.362076
211.123276	50.101452
211.131699	36.956387
212.130051	103.083618
224.118393	36.423328
224.162674	18.694275
225.124939	39.46772
226.121338	724.08783
226.134079	28.020365
240.135437	207.109238
240.138855	36.952309
241.028427	24.341297
241.129745	37.140274
241.144775	25336.53125
241.162674	307.876343
241.16922	84.150139
241.174347	15.425982
241.284485	24.652153
241.36142	20.900532
241.807251	19.66362
242.176956	12.730889
242.18692	75.261154
243.043686	12.681321
246.503036	10.881229
270.47821	34.396648
382.092316	19.246565
775.040527	34.933701
831.764404	11.33592
915.751831	14.403764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212428
PEPMASS=268.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(-c2ccccc2)cc1)N1CCOCC1
INCHI=InChI=1S/C17H17NO2/c19-17(18-10-12-20-13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2
INCHIAUX=WFDSANQQYSPKDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212428
SCANS=945
127.054199	1663.173462
127.059921	198.57074
127.065254	34.339027
136.611038	30.634089
138.067856	31.086926
145.065857	249.247025
145.074814	22.616877
150.04631	54.929031
151.054214	7712.304199
151.064651	241.599457
151.073898	25.025921
152.009995	25.377422
152.034698	88.780205
152.044327	44.309017
152.050995	189.733917
152.061813	66979.078125
152.072098	453.928223
152.077179	689.381531
152.083527	196.659409
152.091583	63.451855
152.136459	51.157917
152.3134	29.0597
152.767776	25.211327
152.834732	23.777012
152.895157	34.694443
152.951355	39.048973
152.965393	40.431923
152.976639	36.782215
153.005371	24.782801
153.013535	79.693954
153.020401	23.28175
153.028946	52.091522
153.036102	52.263924
153.050095	42.779129
153.057602	194.13681
153.069626	78434.9375
153.078903	232.480972
153.084442	974.327515
153.094269	183.931854
153.132751	33.308147
153.143295	31.690542
153.411697	30.378965
153.763931	23.903282
153.821381	23.639145
153.862991	40.566044
153.92775	26.157137
153.933823	37.143967
153.969543	23.589579
154.0121	32.673103
154.034851	28.562189
154.090683	102.288063
154.130188	31.589188
154.177917	22.138697
154.800995	52.83231
154.835861	64.357742
155.059906	390.346252
156.062607	58.586456
156.634491	32.976086
169.064804	769.382812
171.075409	60.662796
171.080246	783.415955
171.08345	35.757954
171.997574	24.21316
179.060455	1117.883301
180.485184	22.045874
180.820572	33.747303
180.890625	36.768486
180.898712	25.375093
180.922867	53.392178
180.990158	34.768444
181.032227	49.055485
181.040497	33.885292
181.046738	43.173599
181.052673	252.390854
181.064865	127337.742188
181.075867	2865.585205
181.080872	464.038696
181.08847	90.458519
181.098663	121.179192
181.142426	25.7311
181.4375	22.051672
181.455902	41.818947
181.806885	27.590925
182.00708	22.598518
182.057343	89.782196
182.080383	398.547852
182.101059	59.818611
182.125702	25.640867
182.319427	30.291908
182.377579	23.426363
182.4384	30.496029
182.577637	27.904041
182.670425	39.375343
182.691071	30.113838
226.065964	47.81995
226.103607	76.748657
226.109436	94.33017
226.122635	55483.433594
226.135696	377.549957
226.139893	247.460938
226.146194	114.711853
226.157166	51.974869
226.177567	34.825619
227.108017	24.609207
227.138519	142.660095
227.144638	24.91358
228.127045	30.722773
228.134811	27.915684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212429
PEPMASS=375.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2ccccc2nc2ccccc12)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C26H18N2O/c29-26(20-16-14-19(15-17-20)18-8-2-1-3-9-18)28-25-21-10-4-6-12-23(21)27-24-13-7-5-11-22(24)25/h1-17H,(H,27,28,29)
INCHIAUX=UXKAROPALYYKIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212429
SCANS=946
104.399567	208.0
107.01059	108.0
107.047958	80.0
107.695679	14.0
108.970749	47.0
109.010101	32.0
109.04464	7650.445801
109.056015	17.0
109.062576	41.0
109.374443	37.0
109.381012	11.0
109.61274	22.0
110.055511	119.0
110.385292	20.0
110.391891	39.0
110.416641	35.0
110.424896	63.0
110.581741	24.0
110.707298	41.0
121.044823	66.0
121.064224	845.0
122.035416	377.0
122.731964	13.0
125.243263	41.0
127.826157	204.0
133.029373	90.0
133.049301	57.0
135.044067	123.0
142.132324	272.0
142.145432	123.0
148.001877	94.0
149.040436	222.0
150.030563	154.0
152.064789	76.0
152.28566	13.0
155.089401	18.0
157.894974	11.0
158.645813	13.0
165.054001	4494.302734
165.075638	123.0
165.218948	32.0
165.952591	68.0
166.833878	23.0
166.846054	29.0
167.254074	13.0
168.379211	41.0
175.623169	204.0
181.061676	110.0
181.072235	169.0
186.04715	214.0
206.801544	224.0
233.11821	96.0
271.584869	214.0
289.141846	96.0
290.118835	1881.415527
291.167053	133.0
293.72937	214.0
296.070435	11.0
337.867767	214.0
357.445374	13.0
367.088806	13.0
430.468506	204.0
431.39444	204.0
431.49884	208.0
450.695465	13.0
457.106567	204.0
467.915009	214.0
495.373322	116.0
524.729187	214.0
527.582458	214.0
553.033691	204.0
610.289124	13.0
668.365356	13.0
689.82782	15.0
758.203003	208.0
813.941711	13.0
840.392944	11.0
840.79364	13.0
876.551636	208.0
883.605835	204.0
893.775208	208.0
923.773071	208.0
946.625366	204.0
981.510986	204.0
1074.898071	204.0
1147.004639	13.0
1181.407959	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212430
PEPMASS=379.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_serotonin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C23H20N2O2/c26-20-10-11-22-21(14-20)19(15-25-22)12-13-24-23(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14-15,25-26H,12-13H2,(H,24,27)
INCHIAUX=HKLLCLVRDMPTPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212430
SCANS=947
105.034065	112.701149
108.044807	433.837585
109.052765	484.776276
130.069275	40.585865
151.054382	314.731537
152.062012	4160.191895
152.077744	62.226425
152.088135	45.266838
152.978226	20.489508
153.058029	34.641537
153.069778	16331.305664
153.084732	212.496017
153.093597	61.886948
153.097687	19.355686
153.740341	28.829596
153.998932	22.45993
154.06633	39.585018
154.090012	77.17009
154.464432	11.252241
154.901489	10.44987
155.061813	45.344791
167.073288	69.0
169.066467	44.559788
171.080673	470.909607
179.05838	38.412964
181.048843	30.395731
181.064835	24767.544922
181.076721	1392.253906
181.096039	18.759577
181.138977	30.934038
181.179718	13.016796
181.77034	12.845393
181.837463	32.71804
181.879303	15.167628
181.885818	16.331594
181.973358	13.924167
182.079178	267.839935
182.087143	47.68697
182.272385	18.944368
182.820145	15.918447
182.882782	12.461775
183.01445	13.493596
183.658661	15.669733
202.072311	43.208969
203.0858	105.530785
204.095642	35.374416
215.083038	45.474148
217.084213	45.041428
217.101898	246.871262
228.092987	164.463226
229.101364	387.775116
230.098282	77.458862
231.099106	51.597073
245.09584	261.268982
246.126831	529.723389
247.133987	39.079762
289.96106	22.97731
290.056427	44.007439
290.083923	34.131462
290.103455	142.137161
290.117615	51069.863281
290.136993	303.142639
290.150177	32.150963
290.345642	15.691622
290.457275	14.715002
290.947327	10.762177
291.053009	29.828783
291.061829	27.469307
291.144073	24.250305
291.349304	10.601392
291.472168	11.440519
291.504822	26.346363
291.581909	31.050896
291.628571	36.967522
291.733978	13.354361
291.742218	28.518892
292.098999	23.947178
292.119202	49.766327
292.715454	16.126146
292.753052	25.663124
308.129181	410.36911
308.148315	13.590848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212431
PEPMASS=357.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C23H20N2O2/c26-20-10-11-22-21(14-20)19(15-25-22)12-13-24-23(27)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-11,14-15,25-26H,12-13H2,(H,24,27)
INCHIAUX=HKLLCLVRDMPTPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212431
SCANS=948
103.054329	19.963213
108.056549	42.222046
119.003136	25.103273
119.048981	1458.646973
119.057259	36.089569
123.08152	36.708191
136.052628	129.865707
149.062286	28.947487
151.054565	88.439064
151.075287	2703.283936
151.089905	20.220728
152.062088	267.241058
153.06987	3432.246826
153.090347	47.789032
155.085403	73.18409
171.081451	103.469513
172.082565	20.483868
181.02681	11.121763
181.050186	42.257236
181.065018	25364.388672
181.075745	569.38031
181.082397	161.181519
181.089142	28.782455
181.793976	13.809429
181.918945	13.472955
182.011932	12.427359
182.096191	27.649595
182.161301	18.84024
182.376205	15.758106
182.559937	15.598197
331.130768	57.504574
348.158844	1395.613281
349.173492	70.553223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212432
PEPMASS=312.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_2-aminophenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H15NO2/c21-18-9-5-4-8-17(18)20-19(22)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13,21H,(H,20,22)
INCHIAUX=UZBSAROEYHALPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212432
SCANS=949
127.054077	173.106567
127.06057	70.39782
151.038727	63.7486
151.054703	1332.0625
151.067963	41.773403
152.052032	36.621902
152.062012	10685.258789
152.073318	218.154587
152.902893	23.636063
152.955063	41.782654
153.041656	48.632366
153.046265	33.498089
153.059937	89.89669
153.069855	42357.707031
153.079529	229.367706
153.085281	561.469604
153.161682	25.134808
153.512741	14.486713
153.556976	27.751535
153.778793	19.414734
153.801025	22.487659
153.831238	10.656863
153.96991	31.678526
154.08136	44.53944
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159.288742	20.786852
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171.080887	1132.853149
171.087997	40.964275
171.111755	20.699621
179.059341	121.524391
180.820831	47.54657
180.873123	15.37494
180.913773	23.598106
180.99498	48.12595
181.004944	20.004181
181.012253	50.286865
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181.049744	79.322853
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181.879623	14.671692
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181.908005	10.933691
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181.928238	21.151558
181.939316	19.593452
181.964096	15.315804
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182.025955	17.6262
182.040787	15.47198
182.051331	11.119826
182.14859	32.897606
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182.217712	10.906122
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182.281982	32.743633
182.306305	19.380535
182.32634	24.679356
182.350998	11.486103
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182.458176	10.279124
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182.564087	24.298893
182.607498	16.909311
182.63446	21.513309
182.764587	21.932249
182.780121	10.607793
182.841248	20.818153
182.856125	17.575171
182.925552	10.042677
183.081146	61.411171
183.349182	10.545988
183.359802	21.491901
183.821976	10.092937
238.122681	6849.209961
238.139481	34.38792
239.143692	66.730812
240.853745	11.197362
286.126404	1225.650513
286.136536	69.161331
287.124084	75.650291
287.134338	26.354702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212433
PEPMASS=312.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-amino phenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H15NO2/c21-18-12-10-17(11-13-18)20-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,21H,(H,20,22)
INCHIAUX=MGFCTXVFXADUCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212433
SCANS=950
100.076057	1466.783325
105.070854	139.955963
110.061806	220.910248
113.06131	69.49369
117.995628	63.184483
127.054985	111.403633
129.069702	47.216827
129.102356	1485.221436
138.090118	1244.066895
138.098587	59.079777
140.106964	721.406372
151.054276	874.251709
152.06189	6240.974121
152.076157	215.840225
152.692947	18.237879
153.069901	18309.457031
153.085785	223.303391
153.974579	28.823845
154.237793	26.22677
155.060196	62.729324
156.148254	66.561386
171.081833	447.91922
180.083191	125.583244
181.064819	33111.417969
181.077194	1174.205811
181.094971	69.562668
181.908905	22.155127
183.148636	158.214813
185.165482	173.281601
254.140625	145.360825
254.153976	19777.509766
254.164139	158.285736
254.18042	100.401367
256.202759	128.066483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212434
PEPMASS=370.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3-methoxytyramine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2ccc(-c3ccccc3)cc2)ccc1O
INCHI=InChI=1S/C22H21NO3/c1-26-21-15-16(7-12-20(21)24)13-14-23-22(25)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-12,15,24H,13-14H2,1H3,(H,23,25)
INCHIAUX=LBXYSMPXYBYJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212434
SCANS=951
108.044472	2098.812256
108.053497	137.203033
127.053123	67.859589
136.040512	579.963074
151.052994	1663.118896
152.062088	14995.982422
152.077881	357.640747
152.936661	100.901123
153.058624	181.292023
153.069763	56016.128906
153.08519	933.141296
153.367126	108.104156
153.436142	12.052076
153.725128	30.791695
153.790421	42.635464
153.865356	46.786423
154.03363	36.218853
154.05574	125.150307
154.208435	11.578115
154.442673	36.046803
171.080719	999.885315
180.95079	76.880676
181.007843	68.375084
181.040604	113.088982
181.051422	172.697433
181.065414	136014.984375
181.079559	2962.745361
181.095596	49.281475
181.175812	35.698086
181.32547	50.369808
181.45665	73.895844
181.463974	60.442974
181.51088	49.880028
181.761765	39.937378
181.794022	39.150955
181.838577	43.849045
181.893295	47.947922
181.920532	35.161503
181.936661	27.630192
182.188629	35.328278
182.208588	77.280823
182.251221	56.073166
182.258224	96.442978
182.348984	18.739616
182.386948	32.890575
182.66391	31.364536
182.675522	12.84377
182.79129	46.328278
182.909286	29.213579
183.457657	25.218851
272.109955	390.322998
273.109497	78.557671
290.117401	18397.640625
290.138489	154.583389
291.968475	55.369808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212435
PEPMASS=348.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2ccc(-c3ccccc3)cc2)ccc1O
INCHI=InChI=1S/C22H21NO3/c1-26-21-15-16(7-12-20(21)24)13-14-23-22(25)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-12,15,24H,13-14H2,1H3,(H,23,25)
INCHIAUX=LBXYSMPXYBYJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212435
SCANS=952
100.89106	134.0
103.054329	197.0
105.044067	108.0
106.036369	136.0
106.041641	167.0
106.096214	122.0
106.617767	92.0
106.663185	97.0
108.92321	102.0
112.254471	83.0
112.755905	116.0
115.064087	96.0
118.121704	66.0
119.060684	127.0
119.28186	151.0
120.275383	42.0
120.645996	142.0
120.725357	53.0
120.846191	65.0
120.873817	108.0
120.934258	40.0
120.953255	146.0
120.967621	130.857147
121.011993	55.0
121.02063	65.0
121.032036	166.0
121.053551	357.0
121.065247	269675.0
121.077942	7590.0
121.209129	99.0
121.383904	465.0
121.390686	544.0
121.409698	85.0
121.433395	71.0
121.666473	162.816086
121.687668	124.88636
121.716202	45.0
121.726593	43.0
121.782516	56.0
121.790718	41.0
121.810989	139.621948
121.89994	48.0
121.905144	48.0
121.968117	60.0
122.010918	100.0
122.08902	128.0
122.112022	102.0
122.130676	41.0
122.151588	54.0
122.248734	112.0
122.319939	52.0
122.383858	70.0
122.401596	47.0
122.460495	46.0
122.634544	44.0
123.065056	211.402145
123.223122	55.0
123.258331	47.0
123.264969	47.0
125.635529	51.0
127.054893	227.0
136.07724	93.0
136.416397	40.0
146.933807	54.0
151.057419	130.0
152.06163	291.614868
152.980316	117.0
153.069763	3208.046631
153.096893	46.0
155.972778	43.0
170.72287	127.0
171.078079	155.0
180.981369	73.0
181.006729	45.0
181.065353	35344.078125
181.082809	246.0
181.099716	80.0
181.24559	42.0
181.531143	104.0
181.579819	49.0
181.99501	56.0
182.037247	100.0
182.083862	81.0
182.092346	128.0
182.304352	50.0
183.014343	53.0
183.087692	41.0
183.140823	42.0
183.174835	49.0
183.436386	47.0
210.091003	493.0
211.093063	190.0
220.050552	128.0
318.149231	352.303162
318.222015	123.0
331.772369	46.0
751.1875	92.0
912.835938	89.0
1023.092468	114.0
1079.650879	104.0
1099.996216	108.0
1111.773926	123.0
1127.260498	86.0
1142.413574	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212437
PEPMASS=370.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3,4-dimethoxybenzyl amine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
INCHI=InChI=1S/C22H21NO3/c1-25-20-13-8-16(14-21(20)26-2)15-23-22(24)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,23,24)
INCHIAUX=ZJVKYNGLIPEWKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212437
SCANS=954
103.054192	868.0
103.873871	60.0
105.042458	54.0
105.06353	887.613892
105.069702	28527.166016
105.082703	109.0
105.142281	294.0
105.655029	62.0
106.092979	66.0
106.33416	60.0
106.356834	138.0
106.801102	51.0
106.885521	66.0
106.961853	55.0
107.038208	48.0
107.125969	186.0
109.044731	2331.0
110.725479	38.0
112.710884	46.0
115.6241	60.0
122.060165	4751.287598
123.055809	111.0
127.051353	360.0
127.83326	60.0
131.087357	954.0
148.080215	147.0
148.995193	88.0
150.055847	530.0
151.05162	624.0
152.06221	2078.278076
152.351562	111.0
152.803589	114.0
153.060104	135.597153
153.069061	14266.271484
153.089111	116.0
153.096893	492.0
153.812866	228.0
154.167572	330.0
155.086594	1124.077637
156.08905	2822.55249
156.570282	68.0
178.180038	60.0
178.704544	123.0
181.017303	83.0
181.065109	34901.902344
181.078415	838.0
181.09549	588.0
181.243469	40.0
181.827515	61.0
181.952499	46.0
181.986389	66.0
182.059174	290.875183
182.078735	1935.706421
182.168655	40.0
182.238617	51.0
182.281021	39.0
182.310715	31.0
182.61586	197.0
182.631058	43.0
182.983566	57.0
183.787537	39.0
184.098526	50.0
184.290375	51.0
185.122833	28.0
198.091385	528.0
199.686035	43.0
215.159805	31.0
220.575073	60.0
226.171005	50.0
235.630844	60.0
302.089355	49.0
302.184906	105.0
302.906128	81.0
303.157257	16446.798828
303.180756	302.983856
303.737671	37.0
303.797882	75.0
303.858124	49.0
303.901917	38.0
304.133545	22358.947266
304.367554	47.0
304.433319	50.0
304.521027	32.0
304.66629	29.0
305.14978	305.576935
305.442596	47.0
305.579865	30.0
305.799561	41.0
305.846252	69.0
305.890198	90.0
306.127106	440.0
306.324341	50.0
306.948669	43.0
411.024261	60.0
467.004974	60.0
492.918945	60.0
542.458557	93.0
542.484192	45.0
545.099182	60.0
552.767761	60.0
640.960144	60.0
717.944702	60.0
781.735962	60.0
811.166016	60.0
867.137634	60.0
897.85553	60.0
993.613159	60.0
1035.614258	60.0
1116.570801	60.0
1134.295288	60.0
1155.232178	66.0
1193.965332	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212438
PEPMASS=290.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(O)cc1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H15NO2/c21-18-12-10-17(11-13-18)20-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,21H,(H,20,22)
INCHIAUX=MGFCTXVFXADUCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212438
SCANS=955
108.31266	13.0
120.04438	1739.0
127.054237	226.0
139.870132	97.0
145.214035	14.0
151.049698	120.0
151.055481	437.0
151.964096	14.0
152.061661	3580.242188
152.865723	45.0
153.017227	137.0
153.028885	101.0
153.0522	81.0
153.070084	13335.212891
153.082794	89.0
153.089111	91.0
153.733017	21.0
154.087631	120.0
154.130768	59.78788
154.14418	57.0
154.624237	46.0
154.860641	28.0
154.997482	39.0
155.085068	1783.077148
155.12265	31.0
155.694366	24.0
160.367584	90.0
169.076935	98.0
170.079102	94.0
171.081665	480.0
177.635361	14.0
179.070053	125.0
179.330765	13.0
180.478851	23.0
180.51683	30.0
180.64769	87.0
180.858856	136.0
181.064972	30450.566406
181.088684	76.0
181.154678	63.0
181.199066	14.0
181.235016	35.0
181.397858	21.0
181.920715	11.0
181.939789	50.0
182.075684	332.571228
182.321304	16.0
182.894348	13.0
182.928329	23.0
182.985703	40.0
183.276871	13.0
183.438507	15.0
183.664062	27.0
184.269043	28.0
185.717377	22.0
186.124268	14.0
186.312881	16.0
195.864944	11.0
235.544052	11.0
243.369614	78.0
273.18161	107.0
274.012939	13.0
274.098724	23.0
274.122742	20300.570312
274.142944	85.0
274.507111	40.0
274.720551	42.0
274.986115	25.0
275.014771	13.0
275.111145	88.0
275.152832	99.0
275.382141	58.0
275.408203	13.0
275.43689	21.0
275.773224	39.0
276.138489	108.0
276.509216	39.0
279.47876	11.0
288.157196	13.0
329.615997	14.0
386.575378	14.0
402.484589	13.0
422.166901	14.0
424.83017	13.0
456.462067	13.0
478.409943	14.0
484.69986	82.0
539.379272	12.0
563.155396	14.0
574.949524	13.0
596.968933	14.0
706.176392	11.0
722.142334	14.0
747.017883	14.0
749.217285	14.0
773.589539	14.0
830.768188	13.0
860.103516	14.0
912.56073	13.0
923.276672	14.0
955.275452	13.0
1007.9823	13.0
1045.280396	13.0
1067.126465	13.0
1080.884644	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212439
PEPMASS=318.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C21H19NO2/c1-24-20-13-7-16(8-14-20)15-22-21(23)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,22,23)
INCHIAUX=WEAABOAXWGOJPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212439
SCANS=956
105.907028	11.0
181.065765	608.0
182.35524	60.0
194.005432	11.0
222.473206	12.0
225.585617	60.0
252.110443	60.0
274.122131	75.0
317.883118	11.0
328.704163	60.0
334.883545	11.0
340.146484	11.0
365.537689	11.0
376.74469	11.0
453.540741	11.0
456.475494	11.0
529.431091	11.0
534.502502	12.0
537.469604	11.0
543.999695	60.0
579.43219	60.0
720.218994	11.0
901.247131	11.0
932.21283	11.0
987.227112	11.0
1078.237305	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212440
PEPMASS=340.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-methoxybenzylamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C21H19NO2/c1-24-20-13-7-16(8-14-20)15-22-21(23)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,22,23)
INCHIAUX=WEAABOAXWGOJPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212440
SCANS=957
121.065109	4732.366211
151.075256	14759.599609
151.096024	47.85537
152.881744	27.0
153.062897	112.867424
181.064392	2123.991699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212441
PEPMASS=268.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C18H21NO/c1-14(2)12-13-19-18(20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)
INCHIAUX=UBRIFAAONQMOLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212441
SCANS=958
153.069473	714.215942
155.085785	444.216797
181.065414	3340.753174
181.098541	273.6026
226.12207	3352.031982
226.138077	42.643181
226.565506	45.879478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212442
PEPMASS=302.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1C
INCHI=InChI=1S/C21H19NO/c1-15-8-13-20(14-16(15)2)22-21(23)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,1-2H3,(H,22,23)
INCHIAUX=OIFSUVZFNMNFMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212442
SCANS=959
268.127533	385.974243
355.285309	64.571014
356.125977	5116.313477
374.137878	273.704742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212443
PEPMASS=348.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1OC
INCHI=InChI=1S/C22H21NO3/c1-25-20-13-8-16(14-21(20)26-2)15-23-22(24)19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,23,24)
INCHIAUX=ZJVKYNGLIPEWKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212443
SCANS=960
109.044586	699.48584
153.073212	537.822693
155.085205	184.167114
159.041641	11610.432617
159.056488	172.552765
180.081375	790.388916
181.064774	3198.538086
356.125824	13335.885742
357.260681	2348.117188
358.254791	108.70005
358.475128	27.868238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212444
PEPMASS=292.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(F)cc1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H14FNO/c20-17-10-12-18(13-11-17)21-19(22)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,21,22)
INCHIAUX=HYVIQMOTXOGRJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212444
SCANS=961
105.069611	422.443207
108.482719	67.766113
120.081375	2454.589355
120.097099	98.375381
148.075043	1438.086182
151.053955	709.077026
152.062164	2842.158691
152.080444	38.246162
153.06958	11949.857422
153.081314	96.395668
153.805237	37.710762
153.891846	20.581543
155.085785	1352.261719
171.079849	473.067841
181.06488	30558.480469
181.076538	1580.557129
182.056885	179.839981
182.083694	118.830772
182.206635	11.083077
182.88913	23.833845
182.936661	27.498465
302.153595	32309.505859
302.210968	27.913853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212445
PEPMASS=300.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(-c2ccccc2)cc1)N1CCc2ccccc21
INCHI=InChI=1S/C21H17NO/c23-21(22-15-14-18-8-4-5-9-20(18)22)19-12-10-17(11-13-19)16-6-2-1-3-7-16/h1-13H,14-15H2
INCHIAUX=DNFLFKQWVXBDQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212445
SCANS=962
105.069244	90.558037
107.085503	5874.994141
107.092361	280.393372
133.101181	119.148705
133.738602	56.887623
135.056641	105.141541
135.088516	51.608776
135.101593	160.288879
135.11702	113343.320312
135.131592	1772.425659
135.144974	23.21278
135.209183	10.793876
135.454895	81.46563
135.700089	15.225463
135.821365	14.588138
136.014969	19.168848
136.038773	36.388279
136.047272	15.515505
136.180359	22.143093
136.206833	20.204969
136.309494	10.617602
136.392029	63.152592
180.079758	147.248993
181.064789	302.721313
332.094543	10.906874
332.143341	43.189724
332.177094	59.874233
332.201324	60136.726562
332.224762	341.118439
332.743896	27.328093
333.2276	153.022217
333.27713	21.764555
333.31427	24.733154
333.4664	34.736633
333.496765	14.230337
333.622162	40.925438
334.041962	18.298628
334.144257	117.84552
334.366394	22.940678
334.488983	53.495781
334.510803	37.342415
335.45575	15.679864
335.915131	17.282852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212446
PEPMASS=356.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C21H16F3NO/c22-21(23,24)19-12-6-15(7-13-19)14-25-20(26)18-10-8-17(9-11-18)16-4-2-1-3-5-16/h1-13H,14H2,(H,25,26)
INCHIAUX=BBUQZOPBRMNWBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212446
SCANS=963
103.055405	2377.059326
104.049881	272.540222
105.057816	2822.471191
106.065445	872.445435
107.072472	2271.210205
108.079979	1683.978394
118.068642	677.523132
119.061134	9912.724609
119.072578	299.597351
120.046066	153.829819
120.080849	33024.277344
120.097832	158.803711
121.039749	3525.308105
121.077576	2125.437744
121.088692	36982.234375
121.096687	869.800293
122.061256	177.912613
133.076462	50712.339844
134.05687	561.142761
134.08403	112162.835938
134.096085	1087.881592
148.082199	148.653168
152.062653	1557.42749
153.069611	14612.458008
153.083298	161.942276
153.180649	154.174713
165.070816	1621.015381
166.065918	5169.760742
166.072266	1538.06665
167.073105	3526.650146
171.080811	616.733643
179.086563	1203.883179
180.081924	1626.892944
180.909576	536.972229
180.983276	132.917679
181.023575	313.33963
181.04039	476.544678
181.065094	454245.15625
181.080994	16352.30957
181.179092	372.578491
181.186508	205.989716
181.927216	263.643372
182.043762	417.708557
182.107559	395.450104
182.139175	271.553192
191.836624	133.127884
194.058746	1763.173218
195.067749	5301.534668
196.085236	930.181458
202.077148	3433.063721
215.086517	4256.321777
216.087051	1801.961304
217.103012	3318.861816
224.118744	1073.720581
227.0728	238.29834
227.085419	1161.107056
228.082596	1067.951904
228.091263	1782.679932
229.088409	793.79303
229.100861	6542.186035
229.111649	223.783249
239.124451	122.260948
240.134659	1197.883789
241.087952	2259.640869
242.085175	369.483887
242.095703	15554.830078
242.127441	2316.416016
243.070618	717.867249
243.132904	244.222717
244.111374	31770.751953
245.102676	560.056641
246.091492	1428.384888
254.096863	3725.483154
260.107513	2455.063232
261.109528	653.573303
271.097321	2255.283691
272.080444	206.263733
272.09021	568.474426
272.107147	233691.890625
272.126068	5093.900391
273.088165	274.97937
273.135071	134.916168
273.501373	225.071335
273.610596	337.592834
273.867157	206.101608
420.198883	628.156311
420.239319	168.542801
420.679138	159.369003
420.711609	218.374741
420.787201	149.537247
420.839325	124.1483
420.854126	146.116913
420.902466	310.175873
420.942993	234.740601
421.06665	452.153503
421.090759	407.020203
421.129333	547.983459
421.1539	795.009583
421.171387	985.990234
421.201874	1310518.625
421.227905	41757.617188
421.380371	2569.188721
421.634552	182.296585
421.799011	1606.040527
421.812256	1511.607544
421.924988	166.707794
422.158752	275.200409
422.177521	734.018127
422.531799	180.552307
422.816956	173.634644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212447
PEPMASS=370.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C22H18F3NO/c1-26(15-16-7-13-20(14-8-16)22(23,24)25)21(27)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-14H,15H2,1H3
INCHIAUX=OZQSLWAGYPRVAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212447
SCANS=964
110.059418	151.587936
125.004036	2160.401367
125.035637	175.651718
125.071068	41.619694
141.065598	130.78894
152.06218	96.770805
153.066483	782.913757
181.064621	240.704193
181.097351	6348.260254
225.177704	107.297005
226.120026	2519.080566
226.154907	497.13855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212448
PEPMASS=283.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1cccs1)/C(=C\CC=O)OC
INCHI=InChI=1S/C13H14O5S/c1-16-10(5-3-7-14)11(17-2)9-18-13(15)12-6-4-8-19-12/h4-9H,3H2,1-2H3/b10-5+,11-9?
INCHIAUX=QWDUAFAKZYORSA-DBJIROAMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212448
SCANS=965
110.990448	316.632172
129.103745	540.022217
138.930435	98.716156
147.989441	57.991856
154.031265	436.64502
180.265839	24.372747
283.061401	6428.378418
283.073212	99.209564
285.055542	78.973236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212449
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212449
SCANS=966
105.070038	648.309631
107.085541	212.723419
108.080986	657.032898
110.097504	868.031982
115.055336	169.761536
122.096504	314.243683
124.112236	323.996063
128.05098	940.229736
130.066071	3048.83374
130.074966	71.910416
132.080566	640.205505
134.096848	824.407227
136.11145	554.16095
140.274017	36.317337
142.065277	2831.043701
142.074829	177.43782
143.085999	22.467913
154.065552	863.13916
154.071442	91.345749
156.04509	550.696533
156.081512	1956.852539
157.091751	45.5499
158.060425	486.93457
165.069824	103.079643
166.062378	291.062042
166.123688	244.098663
167.072784	706.215393
168.080826	2337.315674
169.075531	265.373322
169.092056	87.259682
170.097015	36.281906
171.091064	315.92215
172.076401	619.006409
180.080185	975.379944
180.093628	76.612953
181.087997	211.61499
182.09671	472.543213
184.074966	704.397217
192.081192	152.666397
193.090576	203.888535
194.094452	525.439087
195.091537	187.438934
195.109497	228.036377
196.112915	430.799072
204.078247	53.027061
206.097473	162.533783
207.096527	34.18338
208.096039	78.992531
208.111115	367.273804
209.106842	184.593597
209.117172	137.687592
218.095978	106.400459
219.092407	105.006096
219.103943	117.430634
220.11171	197.113785
221.107727	391.18515
222.118591	228.122452
222.125809	247.508591
223.122955	446.770508
231.101791	78.108429
234.127762	296.687775
234.13588	96.528145
235.12468	119.377983
237.133362	91.404427
246.12793	98.792007
248.142883	401.949493
277.16925	3336.045166
278.185699	38.567032
295.140503	37.601723
295.156769	74.22068
295.181	81170.773438
295.200928	997.083374
295.211823	47.820377
295.679169	55.988903
295.691467	75.098839
296.422668	55.000462
296.448151	67.347694
296.651947	36.272594
296.848724	103.008751
297.077332	13.237151
297.146027	43.351734
297.49646	35.797764
297.754211	36.961514
298.342529	14.673248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212450
PEPMASS=367.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl)-benzoic-acid_L(-)-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)OC2CC(C)CCC2C(C)C)cc1
INCHI=InChI=1S/C24H30O3/c1-16(2)20-14-9-17(3)15-23(20)27-24(25)19-12-10-18(11-13-19)21-7-5-6-8-22(21)26-4/h5-8,10-13,16-17,20,23H,9,14-15H2,1-4H3
INCHIAUX=VDORBEBXAJJSQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212450
SCANS=967
153.067993	31.297422
155.084457	22.909594
165.069229	30.137726
168.056442	322.254913
168.062302	20.007473
168.070786	19.273314
183.080734	48.067875
196.052109	53.640961
197.094025	59.23595
210.093155	27.924067
211.075836	3884.599854
211.087021	60.869244
211.093979	50.536568
211.101059	31.287901
238.120346	28.133022
238.125366	20.284834
239.015549	36.543991
280.040833	51.331558
283.002808	20.028875
295.143036	59.981453
311.177643	21.242386
324.031128	81.198082
342.048767	26.920496
366.208984	30.521505
366.217224	164.682068
367.152832	72.906303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212451
PEPMASS=383.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl)-benzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1ccc(-c2ccccc2OC)cc1)/C(=C\CC=O)OC
INCHI=InChI=1S/C22H22O6/c1-25-19-8-5-4-7-18(19)16-10-12-17(13-11-16)22(24)28-15-21(27-3)20(26-2)9-6-14-23/h4-5,7-15H,6H2,1-3H3/b20-9+,21-15?
INCHIAUX=GFAZZMXAUFBTAF-OSMCWTQUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212451
SCANS=968
211.075439	30.593679
295.192688	37.110645
383.037231	15.745915
383.146179	27588.414062
383.166168	170.539734
383.172028	78.962326
383.384735	23.788422
383.870514	12.027882
384.188782	22.194313
384.413361	29.298285
384.718445	12.67711
385.09549	17.06851
385.302338	19.241943
385.787628	21.535105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212452
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212452
SCANS=969
103.073456	94.0
112.430931	13.0
115.826843	13.0
137.132751	128.0
142.516449	13.0
145.991058	100.0
161.120377	138.0
173.049713	83.0
183.783264	13.0
197.093338	79.0
198.480469	13.0
198.940979	75.0
215.53772	13.0
221.137512	132.0
231.03894	93.0
236.770081	13.0
237.757111	13.0
268.982056	109.0
298.190155	127.0
325.976135	13.0
349.138245	13.0
355.064789	139.0
358.985016	13.0
360.534088	13.0
369.204102	128.0
369.246368	189.0
380.730255	13.0
599.858154	13.0
629.433411	13.0
664.78064	13.0
694.322876	13.0
710.891663	13.0
913.812866	13.0
944.779419	13.0
1138.63562	13.0
1170.827881	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212453
PEPMASS=369.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl)-benzoic-acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)c1ccc(-c2ccccc2OC)cc1
INCHI=InChI=1S/C24H32O3/c1-4-5-6-7-8-9-12-19(2)27-24(25)21-17-15-20(16-18-21)22-13-10-11-14-23(22)26-3/h10-11,13-19H,4-9,12H2,1-3H3
INCHIAUX=IKKGFTMHOHAWFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212453
SCANS=970
185.042511	2440.841553
251.065247	320.653412
413.120331	10919.243164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212454
PEPMASS=373.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl)-benzoic-acid_D(-)-Fructose [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)cc1
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INCHIAUX=JVQWOFOGFVWFGB-GUDVDZBRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212454
SCANS=971
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182.10083	74.0
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500.971527	122.0
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880.507812	122.0
883.380981	122.0
896.932556	122.0
901.849915	13.0
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940.786438	122.0
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1118.417603	13.0
1128.271851	122.0
1164.302124	122.0
1167.927612	13.0
1190.406372	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212455
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212455
SCANS=972
103.05452	24.453003
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152.061996	39267.480469
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152.72139	56.492352
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153.0522	49.096024
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153.21312	11.151681
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168.05719	23401.935547
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170.072662	34295.773438
170.087708	424.804932
170.101685	10.199886
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171.028305	18.295225
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179.048325	233.67009
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179.062943	67.958611
181.077026	215.022461
182.064789	38.694218
183.079666	2817.996094
184.086761	463.307251
185.095932	16168.177734
185.106903	42.649204
185.210449	19.202045
186.775467	13.591409
193.068054	21.637117
195.033646	42.365047
195.044205	2058.207031
195.053513	126.732635
196.052078	13174.048828
196.058731	16.802492
196.067383	116.596581
197.820206	16.935335
201.089615	82.81192
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211.075668	38056.960938
211.09285	178.30928
211.108902	11.099221
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212.089539	27.13896
212.301773	34.809929
213.056366	29.532558
213.108994	73.867783
214.061722	923.205139
214.432358	18.103075
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229.085709	4956.996094
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230.137344	29.114817
230.144272	10.994694
230.160477	30.862555
275.303864	76.105934
333.218475	11.529033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212456
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212456
SCANS=973
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212457
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(2-methoxyphenyl)-benzoic-acid_tetraethylene glycol [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1ccc(C(=O)OCCOCCOCCOCCO)cc1
INCHI=InChI=1S/C22H28O7/c1-25-21-5-3-2-4-20(21)18-6-8-19(9-7-18)22(24)29-17-16-28-15-14-27-13-12-26-11-10-23/h2-9,23H,10-17H2,1H3
INCHIAUX=JFNLYUOFTSFKLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212457
SCANS=974
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399.263947	107.169357
399.311279	557.267151
401.223999	101.763115
417.131531	50.455093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212458
PEPMASS=297.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1ccc(C)s1)/C(=C\CC=O)OC
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INCHIAUX=WHNDPDUZOGOZLO-AVUOFDSOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212458
SCANS=975
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212459
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)c2ccc(C)s2)cc1O
INCHI=InChI=1S/C14H12O4S/c1-8-3-6-13(19-8)14(17)18-10-4-5-11(9(2)15)12(16)7-10/h3-7,16H,1-2H3
INCHIAUX=JACWWAPWTLGCEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212459
SCANS=976
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1103.842896	58.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212460
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212460
SCANS=977
101.04174	328.716888
103.054054	652.458374
105.069763	1215.749268
106.065903	1430.949829
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107.085983	1653.557617
108.081009	4471.534668
109.064232	92.886971
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109.101898	317.959686
110.097023	2954.657715
115.05365	860.564453
116.059349	129.175858
117.069435	247.944138
118.062836	158.742767
120.082176	1652.186523
122.096504	1682.10376
124.076698	81.927666
124.112358	1442.471313
128.049698	3660.019531
129.069	138.101089
130.065125	12099.489258
130.08815	621.82019
131.075638	80.08548
132.080719	1633.068237
134.096832	4136.931641
136.112213	2148.727295
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138.12674	180.960312
142.064987	14217.24707
142.077911	364.946259
143.083344	182.087982
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146.097015	292.433472
154.065796	5840.49707
154.076477	128.30246
156.045685	1779.833252
156.081024	11387.324219
156.09404	162.445618
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159.06813	3821.549316
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166.06601	2124.858154
166.12056	797.789795
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168.080994	14132.21875
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169.0923	195.728271
170.062485	299.755188
170.096924	1468.550171
172.07666	2829.219971
179.086792	259.782318
180.081039	3575.947021
181.089813	895.547791
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182.097351	1520.574829
183.091263	530.221802
184.076706	2500.270508
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186.0914	711.007324
192.080093	1393.231567
193.0896	567.312927
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196.07402	217.320206
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207.084	74.973831
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208.112946	656.926697
209.10733	383.930023
210.090088	144.832367
210.127502	495.147675
214.122772	306.988831
218.09729	800.349487
219.091736	110.756523
219.101181	772.867432
220.113037	282.363281
221.107666	423.579834
221.120193	178.286301
222.116074	1010.316467
222.128082	344.191956
223.12439	1890.369263
232.111755	391.042877
233.121704	97.91552
234.127213	1615.813965
235.123627	1702.661987
236.091751	153.539825
236.146515	508.840179
237.145111	209.389389
238.161789	93.255089
246.123383	85.848953
248.142151	781.117859
249.143311	619.923035
250.151596	187.200089
252.140732	184.354401
277.170074	14467.700195
277.192047	119.875237
295.053223	92.513565
295.095673	127.241699
295.114532	129.088394
295.123962	77.781837
295.148834	173.52269
295.162567	447.612366
295.181183	292332.0625
295.201477	13775.103516
295.330383	108.254997
295.679199	394.247681
295.689911	895.011841
296.064178	71.610794
296.102112	89.083466
296.170593	241.590393
296.344025	68.866844
296.440216	83.717812
296.482086	105.104225
296.630951	165.539902
297.176239	118.48687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212461
PEPMASS=353.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1ccc(-c2ccccc2)cc1)/C(=C\CC=O)OC
INCHI=InChI=1S/C21H20O5/c1-24-19(9-6-14-22)20(25-2)15-26-21(23)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-15H,6H2,1-2H3/b19-9+,20-15?
INCHIAUX=MNFRRTZCKZINGN-RHGALQIBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212461
SCANS=978
129.105515	18.10075
181.062408	30.07807
311.155792	21.351002
350.386597	20.557476
352.969635	17.997574
353.118103	65.627258
353.135864	25326.986328
353.153748	112.836861
353.16153	78.208557
353.183411	33.324486
353.196045	21.894915
353.228119	395.67334
353.239197	32.596806
353.246429	24.220915
354.127563	97.942093
354.153717	86.04422
354.165466	69.237778
354.178436	23.102234
354.217651	19.272148
354.311279	14.759756
354.399017	20.331436
354.5737	17.826288
354.735107	27.279734
354.878815	26.33045
355.130615	19.501041
355.151978	51.672604
355.281464	29.851587
355.420044	11.326702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212462
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212462
SCANS=979
103.054543	89.591324
105.070129	1207.393066
106.065254	319.464844
107.072456	160.719833
107.08606	376.146729
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115.055588	318.324921
117.070053	211.189606
118.065529	83.782402
120.080643	453.140808
121.088913	148.775314
122.096634	651.008362
124.112328	667.228333
128.049362	1352.570923
130.065308	4998.259766
130.077362	152.780167
132.080383	478.44043
133.087143	66.9105
134.09613	2124.298096
136.111282	781.33606
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138.126755	111.401192
142.065338	4640.87793
142.076218	123.566048
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154.065231	2197.92334
154.07402	112.823555
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156.044052	804.825745
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157.054459	83.439613
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159.067261	999.068481
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167.073105	1599.859985
168.080765	3664.014404
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169.07634	836.194397
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170.096649	319.823425
171.06282	87.557663
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180.09346	63.979218
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183.092865	467.238312
183.103134	167.614014
184.074127	825.969971
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196.100876	121.228729
196.112503	735.19751
204.077347	256.337311
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208.117569	74.90731
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212.106583	76.928818
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219.105011	277.805542
220.105698	120.070259
220.11293	205.77832
221.104752	258.952118
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222.114441	458.519653
222.128418	262.154785
223.124878	337.036774
224.126404	215.405792
224.143692	134.275497
230.095428	64.579117
232.109787	145.322983
233.118088	63.801762
234.128052	716.601196
235.124405	527.105957
236.129974	240.584564
236.139938	210.220291
236.152695	60.523113
246.123901	102.498367
246.130905	65.791298
247.123016	78.479706
248.132004	61.133263
248.14386	230.783371
249.139038	162.226318
252.136581	219.451172
266.157257	109.918915
277.169464	5793.449219
277.191956	65.819794
278.162964	77.175842
278.179871	69.269539
295.117065	98.298744
295.1604	172.032959
295.180786	122612.757812
295.20108	2509.564941
295.680328	81.771812
295.690613	145.689392
296.19455	286.941132
297.195831	397.8573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212463
PEPMASS=199.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=C(C2=CC=CC=C2)C=C1
INCHI=InChI=1S/C13H10O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,14,15)
INCHIAUX=NNJMFJSKMRYHSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212463
SCANS=980
153.068909	81.445259
181.064789	192.321442
219.174118	57.761669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212464
PEPMASS=397.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_tetraethylene glycol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C21H26O6/c22-10-11-24-12-13-25-14-15-26-16-17-27-21(23)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-9,22H,10-17H2
INCHIAUX=INOORQZUMJGCDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212464
SCANS=981
125.023254	1899.439575
125.029945	47.812531
125.036377	13.824722
126.030396	392.639069
129.01889	19.073601
129.10202	223.303055
141.018463	13.907345
149.038727	85.481194
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153.069794	1854.686523
153.077286	32.465015
153.082108	84.677505
153.086807	15.052847
155.085663	298.305084
171.081192	96.890701
178.078415	13.145892
180.080765	80.386696
180.745911	11.317284
181.054153	27.483402
181.064941	4909.616211
181.076965	210.905533
194.099243	31.06497
194.11911	11.617928
198.067276	139.744156
199.074951	143.701904
206.096176	61.772972
208.112274	56.744389
209.058197	19.405352
251.155014	25.875248
279.102875	54.242504
287.070343	12.038191
305.082611	21.334021
322.192932	46.405678
322.231506	25.98616
323.068817	14.555017
323.077057	41.515491
323.091492	10398.713867
323.104858	39.826908
323.109802	27.30505
323.113556	41.103554
323.124725	122.303558
323.135315	19.582378
323.220032	11.612716
323.253113	12.595249
324.089203	46.585342
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324.175751	22.718637
324.269318	13.787483
324.288971	32.693039
325.091736	35.406315
325.107727	11.8884
341.100006	13.638314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212465
PEPMASS=475.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(-c2ccccc2)cc1)c1ccnc2ccccc12
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INCHIAUX=VGDHIHGCXOFJNZ-NYWADZKUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212465
SCANS=982
109.100189	47.0
127.053024	118.0
149.021957	88.0
152.063217	209.0
152.070526	72.0
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171.080109	30.0
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181.042603	116.0
181.064819	18482.158203
181.075897	700.48053
181.253983	38.0
181.723709	40.0
181.7957	45.0
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182.085709	74.0
182.141037	32.0
182.236435	23.0
182.338211	48.0
182.348816	23.0
182.671341	56.0
182.819962	28.0
182.941025	32.0
183.055756	56.0
183.210907	44.0
185.295898	49.0
192.180817	11.0
324.197754	11.0
363.127289	40.0
364.223511	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212466
PEPMASS=323.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1coc(CO)cc1=O)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C19H14O5/c20-11-16-10-17(21)18(12-23-16)24-19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,12,20H,11H2
INCHIAUX=KHQZDPOECFTBNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212466
SCANS=983
107.138863	11.0
119.046867	12.0
124.063042	12.0
124.229286	12.0
134.655487	12.0
156.296524	11.0
162.122635	12.0
171.378113	12.0
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283.166626	95.0
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299.172699	12.0
327.588745	12.0
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375.322266	60.0
434.531677	21.0
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480.170441	12.0
481.768677	12.0
500.746674	11.0
508.366882	12.0
520.707581	12.0
523.190552	12.0
617.948669	11.0
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649.513245	12.0
819.093018	12.0
820.963989	11.0
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854.271912	12.0
866.045471	12.0
871.656433	12.0
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909.73407	11.0
911.041992	12.0
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952.455933	41.0
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978.304077	12.0
1039.887939	59.0
1053.072388	11.0
1095.966309	11.0
1098.151123	11.0
1124.749878	12.0
1142.029297	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212467
PEPMASS=425.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-cinnamic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccccc1)c1ccnc2ccccc12
INCHI=InChI=1S/C28H28N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-14,16,21-22,26,28H,1,15,17-19H2/b13-12+/t21-,22-,26-,28-/m0/s1
INCHIAUX=YYSHDILSTXGBCT-YXFOYPEUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212467
SCANS=984
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131.049454	11642.688477
131.058731	204.461212
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132.08046	71.165291
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142.06575	1167.148193
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234.127716	755.97583
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236.143661	80.590965
246.128433	140.885773
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248.14386	315.558319
249.152237	41.047039
260.142731	58.382828
277.152771	45.07394
277.169922	15295.375
277.183472	260.827728
277.194305	80.21962
278.191742	36.71524
278.382233	15.669175
278.585114	21.099318
295.17041	60.128395
295.180695	2205.214355
295.19574	55.442822
425.125732	23.566227
425.187042	53.395935
425.221985	48498.003906
425.247406	310.507599
425.266266	34.756317
425.276672	24.179005
425.284637	92.787849
425.289795	65.749832
425.308777	60.63023
426.207367	88.863968
426.243164	117.457466
426.268372	23.85882
426.279114	22.997786
426.293701	84.872719
426.336487	17.872444
426.381897	16.471922
426.394867	15.869124
426.571045	20.494232
427.06189	16.252617
427.268829	47.164951
427.49826	20.909369
427.504364	19.643652
428.176331	18.498022
428.465515	37.796364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212468
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212468
SCANS=985
105.070396	800.24408
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107.08567	503.851288
108.081223	1902.896851
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124.118279	264.9039
128.049484	1270.110596
130.065262	5333.410645
132.080338	678.986389
134.096146	1685.82251
136.112534	690.984131
136.12175	104.575333
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152.107239	74.012428
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156.051758	87.587181
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156.092545	104.730034
157.091019	94.117325
158.061279	554.933289
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167.073105	1432.073975
168.08075	3797.409912
169.076141	780.661377
169.09317	112.479851
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170.096954	355.47113
171.066727	69.324394
171.091629	484.610504
171.099472	63.43298
172.075562	1054.046265
178.077621	75.456474
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180.080444	1159.627319
181.076874	787.480408
181.087906	362.484009
181.101776	58.923607
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184.095169	62.142868
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186.092545	75.001366
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196.076569	61.361893
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198.130173	78.067551
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206.09613	512.636536
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209.116302	71.411865
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220.096802	70.152573
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221.10556	103.181808
221.110916	125.035698
221.119751	85.119209
222.11499	268.620758
222.126801	150.444626
223.12294	568.359375
224.126999	65.90921
224.139435	118.447281
224.147095	77.621277
232.112823	155.66008
233.113281	64.949348
234.128647	704.492981
235.120712	383.478241
235.126419	167.972733
236.124817	59.163651
236.131607	183.057358
236.143433	269.969482
248.142868	315.736664
249.137451	89.883369
252.134811	236.205368
260.144135	57.436474
266.15567	83.092735
267.183899	96.854866
277.169891	6075.020996
277.186707	61.970448
295.129791	56.12714
295.13974	64.933517
295.158783	156.282379
295.166656	72.059471
295.181061	119701.171875
295.201324	2046.412964
295.680664	66.619392
295.691132	119.632462
296.17038	93.764175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212469
PEPMASS=377.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(C3=C(OC4=C2C=CC(O)=C4)C=C(O)C=C3)C5=C1C=CC(C(O)=O)=C5
INCHI=InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)
INCHIAUX=BZTDTCNHAFUJOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212469
SCANS=986
317.079224	37.099884
375.079041	31.993872
377.065674	5592.17627
377.089966	45.369946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212470
PEPMASS=449.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C25H20O8/c1-12(26)13(2)31-23(29)14-3-6-17-20(9-14)25(33-24(17)30)18-7-4-15(27)10-21(18)32-22-11-16(28)5-8-19(22)25/h3-13,26-28H,1-2H3
INCHIAUX=BOKJWHBNIRHDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212470
SCANS=987
213.053726	23.8857
231.080841	27.079844
331.061218	42.989971
345.076752	57.438549
391.081482	3882.976562
392.088196	224.635071
392.104736	39.856956
448.691132	25.689543
448.723145	15.394261
448.778229	18.366055
448.832428	21.462847
448.873901	28.802212
448.93811	19.440971
448.952362	26.896158
448.972443	33.862026
448.998962	33.305943
449.009094	43.705406
449.017059	15.7935
449.02948	47.369728
449.043762	47.987926
449.057983	47.28392
449.079315	17.502436
449.092743	287.48172
449.101746	92.459007
449.123474	150951.796875
449.148651	3143.091797
449.320465	24.272461
449.338165	14.933744
449.4198	37.30489
449.432526	32.130898
449.467804	21.764704
449.479858	25.923561
449.653778	18.502504
449.736115	46.980145
449.750061	165.223297
449.816772	15.921144
449.866638	14.866586
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450.021362	23.703884
450.056549	20.232006
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450.101715	94.645256
450.155121	93.456352
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450.643646	20.346405
450.683746	47.665588
450.697205	16.260799
450.719421	19.648495
450.759583	52.423851
450.781067	17.273687
450.793549	21.581717
450.830139	26.204678
450.87204	20.400087
450.892029	21.094427
450.957825	16.661436
450.975372	26.265205
451.055817	23.203579
451.06311	14.999707
451.178162	24.836073
451.189911	21.353333
451.224304	21.005606
451.2547	27.472893
451.304169	30.372957
451.312775	22.292915
451.334015	32.563435
451.366974	15.091657
451.400513	18.349033
451.418335	20.259672
451.431091	17.966526
451.468292	28.729395
451.513123	18.2423
451.572693	14.886278
451.632538	14.895293
451.757416	25.061739
451.778717	20.738258
451.918365	17.976227
451.968292	17.20644
452.124908	17.336267
452.130371	16.631943
452.208221	18.514606
452.289276	16.060476
452.357971	19.107019
452.397858	27.610229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212471
PEPMASS=541.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C30H20O10/c1-36-25-9-15(14-31)10-26(37-2)27(25)39-28(34)16-3-6-19-22(11-16)30(40-29(19)35)20-7-4-17(32)12-23(20)38-24-13-18(33)5-8-21(24)30/h3-14,32-33H,1-2H3
INCHIAUX=NGENYCUHGSEVHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212471
SCANS=988
332.067413	258.14682
540.434326	54.386448
541.113098	20578.6875
541.164185	25.56459
541.460022	19.016674
542.154907	20.403299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212472
PEPMASS=647.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@H](OC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(O)cc4Oc4cc(O)ccc43)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
INCHI=InChI=1S/C40H38O8/c1-38-15-13-25(18-22(38)4-8-26-28-11-12-35(43)39(28,2)16-14-29(26)38)46-36(44)21-3-7-27-32(17-21)40(48-37(27)45)30-9-5-23(41)19-33(30)47-34-20-24(42)6-10-31(34)40/h3-7,9-10,17,19-20,25-26,28-29,41-42H,8,11-16,18H2,1-2H3/t25-,26-,28-,29-,38-,39-/m0/s1
INCHIAUX=VMSHQDINNIQZGR-UCMHTSCFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212472
SCANS=989
377.066528	844.449097
647.263855	20621.394531
647.285828	478.384644
650.115845	47.737698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212473
PEPMASS=581.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C36H36O7/c1-22(2)7-5-8-23(3)9-6-10-24(4)17-18-41-34(39)25-11-14-28-31(19-25)36(43-35(28)40)29-15-12-26(37)20-32(29)42-33-21-27(38)13-16-30(33)36/h7,9,11-17,19-21,37-38H,5-6,8,10,18H2,1-4H3
INCHIAUX=UVXLTAUPGCTRIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212473
SCANS=990
101.070999	29.641146
377.065582	16144.098633
377.125763	26.432739
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580.253784	57.228188
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583.455811	50.512562
583.474243	36.92297
583.547485	36.694241
583.647095	14.913154
583.683899	75.487785
583.76709	15.550761
583.817749	10.385544
584.068848	13.571173
584.10022	48.134464
584.473633	19.726912
584.714539	49.624699
584.810669	16.187334
584.88855	12.022955
585.648926	17.121374
585.80011	46.595345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212474
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212474
SCANS=991
105.069595	293.280792
106.063889	49.959015
107.072861	201.424362
107.085144	340.063171
108.081833	626.931763
109.100136	138.826797
110.097076	481.093353
110.109589	34.698036
115.053101	114.54557
120.07859	64.577866
122.096764	160.235168
124.112259	112.647942
128.049774	743.884705
129.058929	139.784225
129.100922	19.607813
130.064758	1945.755615
134.096634	375.523773
136.111801	374.387878
142.065704	1929.730225
154.065933	1085.737183
156.044449	343.158752
156.081238	1457.692993
157.631622	13.568812
159.066483	236.666031
166.064072	250.171951
166.123306	80.011963
167.072617	608.894531
168.080643	1385.305786
168.090698	133.705002
169.098053	31.232164
170.097504	87.809937
171.091339	91.568825
172.075195	475.400421
180.080688	559.560547
181.076324	218.117783
182.095886	114.438805
183.068878	120.28138
184.075424	569.860779
184.112686	105.931465
185.106201	71.061569
186.088699	103.682602
194.095901	496.883881
196.11116	165.560013
197.107422	257.046814
205.088455	81.42601
206.094223	167.559753
207.09198	176.168228
207.105072	89.835052
208.112289	97.819893
209.106842	99.618774
209.116364	12.400242
211.123398	60.213112
218.095718	88.47245
219.090561	78.879898
219.101883	81.860168
221.105423	185.641876
222.113876	55.499207
224.145325	79.971481
233.117905	42.313591
234.12825	353.32547
235.12056	292.047363
251.982971	15.243404
252.139069	125.363564
275.15332	45.127621
277.169861	2316.963623
295.154694	83.432594
295.162567	70.976974
295.180634	49485.492188
295.193207	48.124069
295.199951	597.470337
295.298248	22.771038
296.091949	15.774574
296.427032	14.365905
296.579376	16.290527
297.196838	49.70792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212475
PEPMASS=253.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212475
SCANS=992
191.03447	22.794807
476.520081	11.590329
480.29422	23.342937
480.435364	12.976063
480.617828	15.050315
480.657288	27.087582
480.736755	15.914726
480.774017	14.779341
480.824432	12.054632
480.900909	15.924091
480.988525	44.136581
481.002014	16.352562
481.045166	32.386536
481.07074	30.236168
481.084564	65.768669
481.103821	147.436737
481.128357	98414.851562
481.154358	1393.448853
481.185577	19.703131
481.218597	15.250757
481.313599	37.271286
481.337738	15.965531
481.394867	21.059582
481.492493	41.805935
481.531006	22.172569
481.576538	20.003466
481.778564	71.163574
481.781769	19.853497
481.94278	28.648643
481.960022	22.460144
482.063873	44.335773
482.068512	19.736937
482.087616	31.813627
482.105286	66.19545
482.180176	60.916882
482.196106	25.20631
482.266937	12.13201
482.308533	42.966019
482.356171	12.874128
482.374634	19.534697
482.458923	18.201553
482.481903	15.573242
482.556702	42.843513
482.56665	11.989916
482.652557	14.644143
482.685547	17.881838
482.714813	21.889135
482.737732	15.609445
482.782837	60.057247
482.815948	37.153172
482.83136	38.964516
482.855072	28.237545
482.870483	13.955166
482.881073	12.78966
482.891449	12.75648
482.910278	19.409334
482.953796	10.118542
482.961639	15.963583
483.000153	28.948076
483.163788	25.364143
483.240051	13.247947
483.277496	30.49353
483.329865	10.673695
483.422791	27.430796
483.45047	15.478294
483.497772	15.79067
483.513855	15.129192
483.532928	16.233385
483.572937	25.220045
483.630035	28.978977
483.660919	12.367672
483.724915	21.06856
483.764374	20.945242
483.790771	16.584511
483.811523	11.53841
483.850494	23.632713
483.880615	12.836711
483.933197	11.442612
483.968414	17.691853
484.076965	18.067926
484.13092	23.82546
484.221924	27.661966
484.362976	13.930242
484.487457	11.078653
484.514435	23.44173
484.739624	11.65854
484.923401	13.046949
484.999329	13.446488
485.175171	18.544592
485.83252	20.546419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212476
PEPMASS=467.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1ccccc1)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C28H18O7/c29-18-7-10-21-24(13-18)34-25-14-19(30)8-11-22(25)28(21)23-12-17(6-9-20(23)27(32)35-28)26(31)33-15-16-4-2-1-3-5-16/h1-14,29-30H,15H2
INCHIAUX=POJMGRWIOPIGBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212476
SCANS=993
287.069427	1714.180542
332.748505	66.201164
347.084473	412.681519
480.525116	21.545486
480.753021	92.92382
480.859741	53.463779
480.907013	200.315491
480.940369	12.483101
480.979736	265.18811
481.002533	12.602503
481.043549	195.920166
481.093414	679.327393
481.127411	542392.0
481.154572	36597.96875
481.265686	41.885586
481.430603	50.687176
481.766907	305.557343
481.779816	1773.272095
482.001556	159.735764
482.181671	17.471655
482.47995	85.89904
482.554596	21.491695
482.678558	14.159068
482.707764	17.224066
482.726746	127.678551
482.937897	48.222904
482.993347	63.400429
483.055084	32.492546
483.101685	77.888405
483.304169	52.705868
483.368896	62.050583
483.403046	26.305321
483.43866	37.754482
483.541718	10.778242
483.627869	15.978447
483.819122	24.633919
484.312866	25.804817
484.375275	74.820801
484.436279	11.11923
484.453064	28.993641
484.606567	98.647102
484.626953	21.736729
485.198303	38.703014
485.533173	23.277012
486.482147	12.656397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212477
PEPMASS=461.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C27H24O7/c1-3-4-5-15(2)32-25(30)16-6-9-19-22(12-16)27(34-26(19)31)20-10-7-17(28)13-23(20)33-24-14-18(29)8-11-21(24)27/h6-15,28-29H,3-5H2,1-2H3/t15-/m0/s1
INCHIAUX=MCPGKKMGMRTXKH-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212477
SCANS=994
145.75206	11.0
151.875076	11.0
189.023773	11.0
229.946777	11.0
241.213211	87.0
265.725739	11.0
284.044739	11.0
314.141754	11.0
331.057465	53.0
332.393341	11.0
373.304657	126.0
377.058655	106.0
445.283478	54.0
447.102325	155.0
447.141602	1101.167969
447.161285	45.0
447.187866	43.0
530.371033	11.0
587.162598	13.0
597.874756	11.0
652.286194	11.0
716.984802	11.0
841.740295	11.0
895.634583	11.0
994.404114	11.0
1095.197144	11.0
1138.025879	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212478
PEPMASS=503.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_2-ethylphenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C29H20O7/c1-2-16-5-3-4-6-24(16)35-27(32)17-7-10-20-23(13-17)29(36-28(20)33)21-11-8-18(30)14-25(21)34-26-15-19(31)9-12-22(26)29/h3-15,30-31H,2H2,1H3
INCHIAUX=LQBHGLZDYMXTIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212478
SCANS=995
363.13031	51.377407
391.079865	1024.925293
475.13205	52.376335
475.139313	89.173698
475.175293	24876.587891
475.200256	247.956146
475.239868	15.828667
477.212677	128.957138
477.273468	37.945843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212479
PEPMASS=481.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C29H20O7/c1-2-16-5-3-4-6-24(16)35-27(32)17-7-10-20-23(13-17)29(36-28(20)33)21-11-8-18(30)14-25(21)34-26-15-19(31)9-12-22(26)29/h3-15,30-31H,2H2,1H3
INCHIAUX=LQBHGLZDYMXTIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212479
SCANS=996
102.095177	163.0
106.638878	11.0
111.965141	11.0
122.902565	13.0
126.282463	11.0
131.071198	118.0
132.397934	13.0
136.075439	96.0
139.517471	13.0
158.155777	101.0
200.748199	11.0
212.278137	59.0
227.102432	120.0
266.453339	13.0
266.812378	11.0
287.088959	105.0
298.708374	116.0
315.194885	61.0
328.40799	11.0
344.758881	68.0
356.252594	13.0
370.796265	125.0
389.266479	74.0
391.084473	70.0
392.085236	116.0
401.939545	56.0
403.569122	74.0
403.780548	15.0
404.159363	164.0
405.018463	58.692307
405.075531	109.0
405.097076	34805.710938
405.122955	31.0
405.268372	27.0
405.473907	42.0
405.891479	36.0
405.919952	65.0
406.062378	77.0
406.119751	431.439514
406.163666	57.0
406.258606	66.0
406.299774	111.0
406.318756	15.0
406.488617	75.0
406.584747	16.0
406.597412	71.0
406.651245	30.0
406.923676	38.0
407.072601	23.0
407.135986	125.0
407.151825	15.0
407.177185	59.0
407.218384	31.0
407.26593	12.0
407.335663	59.0
407.463531	134.0
407.497345	61.0
407.592438	31.0
407.649536	13.0
408.569641	19.0
409.376404	15.0
409.986755	59.0
422.205505	18.0
430.302216	112.0
457.717804	28.0
459.419617	85.0
460.147034	106.0
460.28183	108.0
460.318878	106.0
460.355957	28.0
460.389648	31.0
461.159637	1624.526245
461.185303	127.0
461.222412	104.0
461.27301	50.0
461.323608	95.0
461.337097	24.0
461.411316	104.0
462.332794	33.0
462.36319	66.0
462.964508	49.0
463.326172	148.0
463.365143	169.0
463.742096	46.0
465.78717	44.0
471.195709	11.0
492.305328	11.0
493.114136	11.0
525.693726	11.0
541.453003	11.0
542.374329	11.0
571.865479	13.0
602.307007	11.0
631.67334	206.0
643.523132	11.0
699.343384	103.0
702.690857	22.0
729.419128	11.0
732.051392	13.0
867.673218	11.0
908.465027	13.0
932.077454	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212480
PEPMASS=447.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C26H22O7/c1-13(2)14(3)31-24(29)15-4-7-18-21(10-15)26(33-25(18)30)19-8-5-16(27)11-22(19)32-23-12-17(28)6-9-20(23)26/h4-14,27-28H,1-3H3
INCHIAUX=KKNNBERFANHGEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212480
SCANS=997
123.09166	203.718796
376.989563	75.368988
377.065521	10066.68457
378.466095	22.008883
511.133881	119.394569
511.174896	98.149696
512.13562	75.315994
512.178162	207.427551
513.107056	24.733225
513.129883	18.281988
513.190796	44427.277344
513.212097	286.150452
513.237305	29.373358
513.33313	55.817661
513.405029	113.934494
514.219299	338.329071
514.301941	21.138023
514.408997	61.348316
514.44635	10.853287
514.70282	21.335611
514.73468	19.196363
515.438721	18.308887
515.457153	50.204872
515.671265	53.667637
846.958252	62.619484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212481
PEPMASS=461.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C
INCHI=InChI=1S/C27H24O7/c1-4-22(14(2)3)33-25(30)15-5-8-18-21(11-15)27(34-26(18)31)19-9-6-16(28)12-23(19)32-24-13-17(29)7-10-20(24)27/h5-14,22,28-29H,4H2,1-3H3
INCHIAUX=ZVJROMIBKSQOLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212481
SCANS=998
123.091301	185.352768
391.080994	2192.892578
405.097382	1303.172852
488.200409	51.455482
489.154633	7935.597656
489.19101	55358.890625
489.215912	439.063873
489.256012	53.510872
489.498596	78.475151
490.127716	77.296806
490.24057	71.578171
490.40448	12.745603
490.524841	19.445072
491.366364	29.859133
491.383423	53.903679
491.593231	22.875563
491.763336	14.131367
491.88028	28.674688
491.982697	13.300431
492.010803	51.139084
492.335236	15.643692
492.417633	33.569134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212482
PEPMASS=489.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C29H28O7/c1-3-4-5-6-7-17(2)34-27(32)18-8-11-21-24(14-18)29(36-28(21)33)22-12-9-19(30)15-25(22)35-26-16-20(31)10-13-23(26)29/h8-17,30-31H,3-7H2,1-2H3
INCHIAUX=MKVMMXDXRAYFAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212482
SCANS=999
123.093872	86.86956
391.082001	6589.586914
391.115356	60.226562
515.280029	31.994699
515.391907	3126.792725
515.413879	100.10994
516.218689	45.823132
516.424866	102.766312
516.457764	43.632713
516.689087	17.531784
517.184631	19.474342
517.196716	334.074249
517.222412	61032.132812
517.248352	824.387024
517.274597	46.323353
517.314514	46.937981
517.435425	20.263721
517.471375	26.675146
517.5177	44.243427
517.588562	19.6516
517.784058	56.84745
517.881958	15.856724
517.892883	63.529453
518.137207	52.891991
518.178894	29.51778
518.308289	40.327415
518.356628	13.596688
518.387634	45.004913
518.511902	19.942158
518.633728	19.417284
519.100708	27.468208
519.31366	36.026543
519.443054	14.944884
519.580444	18.971111
520.33197	19.128237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212483
PEPMASS=511.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-carboxyfluorescein_dl-2-octanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21
INCHI=InChI=1S/C29H28O7/c1-3-4-5-6-7-17(2)34-27(32)18-8-11-21-24(14-18)29(36-28(21)33)22-12-9-19(30)15-25(22)35-26-16-20(31)10-13-23(26)29/h8-17,30-31H,3-7H2,1-2H3
INCHIAUX=MKVMMXDXRAYFAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212483
SCANS=1000
123.093575	97.603409
377.068512	388.589661
612.472229	60.20747
623.254883	88.715683
623.269714	61.050705
624.260803	27.9062
625.270935	52.373226
627.44519	181.828354
627.48407	58.525291
627.610168	19.749174
629.118042	39.009617
629.24762	51.929256
629.302979	148.896362
629.348083	46403.554688
629.455627	31.257996
629.463074	72.550354
629.477173	27.152411
629.494873	70.72995
630.382385	62.131771
630.39386	45.855629
630.479187	72.293106
630.550415	80.015938
630.952698	26.57379
630.996948	37.388191
631.024597	31.540518
631.089966	24.166779
631.255798	15.671358
631.378723	103.565125
631.436523	17.532902
631.459717	24.950718
631.490784	71.134331
631.515442	19.210199
631.706421	28.587873
632.112183	23.223398
633.036926	10.928546
633.434204	41.47139
634.436584	39.162498
639.256714	577.520752
658.445496	12.490962
659.506287	48.698586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212484
PEPMASS=265.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitro-cinnamic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)C=Cc1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C13H16N2O4/c1-13(2,14)9-19-12(16)8-5-10-3-6-11(7-4-10)15(17)18/h3-8H,9,14H2,1-2H3
INCHIAUX=QGOXEFBFXJMPTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212484
SCANS=1001
102.047256	1152.992676
103.048889	69.489182
104.06282	189.742691
118.041199	1197.797729
130.041382	3282.645508
130.051117	97.91423
131.185898	19.437191
146.036392	189.402283
146.06076	111.118408
146.068451	100.608727
147.056808	50.946869
147.067963	961.823547
159.03125	181.047058
176.034561	5814.157715
176.055923	37.29108
193.060791	5483.123535
248.089951	131.54953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212485
PEPMASS=298.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-nitro-cinnamic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C=Cc1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C17H15NO4/c1-2-14-5-3-4-6-16(14)22-17(19)12-9-13-7-10-15(11-8-13)18(20)21/h3-12H,2H2,1H3
INCHIAUX=FWFZVKQTMZWVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212485
SCANS=1002
101.039391	213.0
101.906174	49.0
102.046303	3782.0
110.276398	11.0
117.935699	169.0
118.041473	4218.933105
118.053085	137.0
119.786682	30.0
120.718445	40.0
125.006081	75.0
129.033371	513.0
129.045395	95.0
130.041489	12769.796875
130.279404	25.0
130.731537	26.0
131.056778	67.0
146.035919	1412.906128
146.053665	115.0
147.044235	185.0
148.039246	942.0
148.055374	26.0
148.711578	38.0
155.144165	72.0
156.901978	13.0
158.051117	127.0
159.03183	518.0
165.162537	147.0
176.034973	21477.0
176.056366	74.0
176.064697	13.0
176.527649	11.0
176.957779	13.0
176.982849	22.0
177.045532	101.0
177.055984	166.0
177.093597	32.0
177.114502	24.0
177.168854	47.0
177.459549	12.0
177.518143	11.0
177.767242	42.0
177.853104	28.0
180.72998	12.0
193.629211	15.0
206.126602	82.0
212.715363	13.0
233.609833	13.0
261.215912	106.0
279.229767	434.0
298.106445	289.0
329.079895	13.0
340.099915	13.0
424.570953	11.0
446.171967	11.0
582.157349	13.0
582.415039	11.0
642.02594	13.0
900.661133	11.0
1127.996582	11.0
1166.359985	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212486
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212486
SCANS=1003
105.069901	910.833252
106.041389	176.096481
106.065048	704.288818
107.085892	686.459778
108.080727	2379.018066
109.065987	76.973022
109.10041	272.632111
110.096909	1141.05249
115.054428	209.907593
117.070366	153.990021
119.070175	86.968491
120.080086	594.304077
122.096992	932.827454
124.112648	412.083618
128.049271	1428.768311
128.061951	212.599991
129.071198	196.383774
130.065445	5574.546875
130.081085	155.750717
132.080856	749.602295
133.087387	79.606522
134.096252	1985.673462
136.040329	513.183289
136.112198	709.52063
136.122925	69.622017
137.121719	100.763496
138.127701	141.138687
142.065491	5758.098633
144.09198	84.511139
145.087158	94.871788
146.096878	78.826912
148.112625	228.088928
153.021973	72.167175
154.064804	2461.14502
155.07254	962.568665
155.085114	157.333817
156.043945	915.073914
156.080887	4794.994629
156.093063	129.34024
157.086288	393.35202
158.061188	343.199829
158.096527	71.066528
159.068283	1147.869873
166.066238	546.733337
166.12175	385.185608
167.072906	1642.51416
167.090088	69.980843
167.127014	89.115906
168.069611	84.056709
168.081207	3875.912354
168.095535	142.740891
169.076401	872.84668
170.059525	311.797485
170.09697	534.857544
171.093414	342.442566
172.075943	1054.545288
180.081116	1447.795044
181.07605	694.572815
182.083038	144.914215
182.095718	377.539856
183.091507	500.039612
183.098892	121.166763
184.076004	1107.948486
184.113419	98.159348
186.090408	222.519547
192.079727	171.020798
193.087845	269.295929
194.096497	775.474731
195.093658	380.728424
195.099838	114.469406
195.106628	103.927261
196.112335	825.703308
197.106705	706.999634
198.091125	80.425095
198.111084	73.454674
204.078003	108.847305
204.084229	242.579544
205.087692	261.434662
206.096161	322.184692
207.090942	209.208954
207.105469	179.579437
208.097229	156.671295
208.105637	114.364891
208.112778	364.381042
209.1064	171.219498
210.091873	123.630447
210.128113	210.199799
218.098129	146.340744
218.109299	101.521858
219.102692	243.298553
220.099472	116.917023
220.111389	188.284286
221.107437	253.719513
221.116348	84.435852
222.114471	320.268433
222.130814	114.802078
223.122696	635.564697
224.141998	149.276184
232.110336	201.356125
232.117157	78.786545
234.128006	847.392456
236.142593	287.207214
237.14769	93.774712
238.12471	79.707657
246.126526	153.989563
248.138901	275.992126
248.146942	105.903023
249.086533	954.16925
249.138382	157.683975
253.137924	106.862579
266.153809	186.508499
267.183533	80.496674
277.169739	7759.638672
277.184326	106.40683
294.144897	1370.822998
295.1604	161.305313
295.181122	155371.8125
295.200867	3756.176758
295.680511	156.530289
296.163422	85.027596
296.207428	79.821556
296.64743	99.156342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212487
PEPMASS=250.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)OCC(C)(C)N)cc1
INCHI=InChI=1S/C14H19NO3/c1-14(2,15)10-18-13(16)9-6-11-4-7-12(17-3)8-5-11/h4-9H,10,15H2,1-3H3
INCHIAUX=FTYNNKNVOQUWIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212487
SCANS=1004
103.054657	1952.412964
105.069908	2151.428223
109.065842	104.703964
115.053673	64.740654
118.041534	2249.787354
120.056755	164.728363
133.007111	50.718174
133.06485	15613.299805
133.087326	58.596996
133.725067	13.028228
134.083557	120.331398
135.082031	161.113052
136.076645	372.746582
145.050919	168.60054
160.074295	74.910637
160.990555	10.56875
161.060165	28513.568359
161.071289	169.651779
161.07988	87.412979
161.7836	30.191774
161.800858	17.925343
162.596115	24.130751
178.087845	701.14917
250.147171	106.636253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212488
PEPMASS=333.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)C=Cc1ccc(OC)cc1)/C(=C\CC=O)OC
INCHI=InChI=1S/C18H20O6/c1-21-15-9-6-14(7-10-15)8-11-18(20)24-13-17(23-3)16(22-2)5-4-12-19/h5-13H,4H2,1-3H3/b11-8?,16-5+,17-13?
INCHIAUX=MHTCTROSVKGYPH-NDOPGYDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212488
SCANS=1005
129.103439	5195.644043
129.115524	72.870781
133.06488	269.586517
135.080551	53.891056
161.060333	1911.936035
161.072983	81.258446
161.090637	17.47813
188.107101	67.602829
206.118103	1505.819092
218.119919	203.163223
263.174591	125.486
263.191437	194.414429
333.1315	7693.103516
333.157043	48.828026
334.210938	666.419373
334.222321	104.364555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212489
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212489
SCANS=1006
105.069946	690.846252
107.048035	302.445129
107.0867	251.997543
109.102661	260.761353
111.08107	105.329216
115.05468	167.106033
121.066093	159.227509
121.102028	151.557953
131.085434	741.527039
133.065247	5449.931641
141.069702	540.437073
144.057556	419.513153
147.081787	330.541901
153.067719	55.329212
155.087646	152.109116
157.064865	4470.32666
159.080383	5233.01416
167.08551	90.337868
171.079666	1174.132935
173.09729	145.986404
179.085373	288.447601
183.081528	379.859985
185.095825	363.869232
191.087357	91.334778
193.100647	91.554253
197.096161	1133.003784
201.126205	508.992126
210.101974	149.005569
211.112183	610.56189
213.127823	871.09613
226.125748	233.665527
253.158875	5669.939453
271.168976	2247.612305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212490
PEPMASS=389.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C25H24O4/c1-25(2,19-7-11-21(26)12-8-19)20-9-15-23(16-10-20)29-24(27)17-6-18-4-13-22(28-3)14-5-18/h4-17,26H,1-3H3
INCHIAUX=VYRHTCAICZNIQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212490
SCANS=1007
103.054626	451.050507
118.042145	455.989929
133.064713	11818.451172
133.073654	387.917786
135.081253	857.088257
149.023636	106.614059
161.060165	95724.71875
161.075516	690.599243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212491
PEPMASS=431.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IJHPWEQELFXCKR-BCCVMWATSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212491
SCANS=1008
133.064972	12951.702148
161.005997	112.011223
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161.075333	4041.782959
161.171799	15.656137
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161.7845	64.247192
161.860672	60.591057
161.867722	94.046432
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162.033051	11.840152
162.050674	74.143105
162.092667	90.719315
162.277405	16.048334
162.975311	36.687725
431.149597	75.010773
431.220154	2322.317871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212492
PEPMASS=297.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1cc(C)cs1)/C(=C\CC=O)OC
INCHI=InChI=1S/C14H16O5S/c1-10-7-13(20-9-10)14(16)19-8-12(18-3)11(17-2)5-4-6-15/h5-9H,4H2,1-3H3/b11-5+,12-8?
INCHIAUX=MFLUNXLIEQYJNJ-VBOCYWCXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212492
SCANS=1009
118.04409	39.756641
125.005875	50.993519
296.8815	18.964865
297.060883	46.483967
297.076965	12184.336914
297.092621	179.715042
298.15921	32.477139
298.255096	25.859413
299.070374	65.406723
299.148132	49.812141
299.358459	15.47768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212493
PEPMASS=419.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc(C)cs1)c1ccnc2ccccc12
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INCHIAUX=IKONTBDVHSYDPA-OVFSYLBISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212493
SCANS=1010
105.070206	344.792725
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107.073509	93.196259
107.085487	186.823151
108.080788	424.857758
109.100357	25.628729
110.096535	713.68811
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120.079437	121.150826
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125.012138	98.290169
125.017654	67.183876
125.023636	11.876954
126.014809	137.043564
127.001396	64.102234
130.064865	513.822937
132.081329	164.945724
133.084595	27.263357
134.09639	1024.349731
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136.113495	72.494385
142.064743	1157.270996
142.078781	18.181444
142.089081	11.413809
143.079285	23.768593
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148.10968	40.6408
154.065216	893.679077
154.07901	23.876984
156.080551	1332.841187
157.080887	26.769068
157.109375	36.52404
166.06395	221.112137
168.058441	28.135366
168.080963	1511.807129
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170.077179	24.270561
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196.107666	21.079977
196.112595	357.486023
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204.081528	64.798363
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222.11319	127.938187
222.127869	151.675232
223.12352	189.921265
223.135681	16.393211
231.104416	54.981499
232.107269	31.593067
232.112595	74.729851
233.114609	47.225361
234.115875	61.886375
234.126984	462.307312
235.124496	201.698212
236.143784	90.904839
237.145248	39.344975
246.11937	30.36858
246.126724	111.015892
247.130096	64.727997
248.141922	223.080902
248.146072	24.079752
249.136505	47.542812
275.151978	31.43524
277.169708	11267.744141
277.182617	252.784988
277.190186	15.127225
277.197205	51.668678
277.203888	15.197628
277.217194	31.704613
278.325653	11.643118
387.044952	19.304823
388.050415	23.527651
419.05191	48.900394
419.096924	19.622589
419.130157	13.704855
419.144226	19.353111
419.160522	110.432396
419.178894	35269.894531
419.202728	313.495026
419.208893	29.257578
419.22757	32.856953
419.425293	39.700043
420.016022	16.084921
420.209808	19.972334
420.219391	24.878708
420.229645	28.12484
420.351807	28.08004
420.388367	18.461994
420.423431	13.091841
420.50885	29.433884
420.52475	15.105635
420.573059	21.059942
420.724121	15.044112
420.922455	14.491988
420.999939	15.40529
421.125	41.644066
421.173615	516.59552
421.810272	13.123819
422.008759	16.487595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212494
PEPMASS=235.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LZDFIZIMABLEQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212494
SCANS=1011
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1101.671143	13.0
1146.575806	183.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212495
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212495
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296.161377	227.398407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212496
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212496
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207.107773	88.210693
208.111328	334.130005
209.107529	335.691254
209.119171	86.62999
210.12767	137.362915
217.088089	118.344719
218.096054	301.862823
219.103714	189.635834
220.107895	66.066711
220.11348	215.030716
221.10434	111.768539
221.117401	123.963493
222.113495	185.051804
222.129669	130.56514
223.122086	533.179626
223.138718	56.054462
224.127518	112.009033
224.143158	107.8526
232.108429	93.093857
234.128418	671.854675
235.123871	336.073364
235.132172	182.521759
236.128494	189.935822
236.136765	91.183128
236.142944	156.786591
246.128616	146.73465
248.125748	81.725922
248.141113	167.143433
248.149124	105.974632
249.142761	98.574371
252.135605	217.339142
260.142242	85.343994
267.184845	229.309891
275.156769	97.717331
277.170258	7249.596191
295.094452	58.140247
295.145721	86.687981
295.160583	226.252274
295.166138	124.052917
295.180878	137152.828125
295.201019	3074.147461
295.679749	109.094017
295.690033	186.281143
296.604279	57.462315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212497
PEPMASS=363.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crotonic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/C)c1ccnc2ccccc12
INCHI=InChI=1S/C23H26N2O2/c1-3-7-22(26)27-23(19-10-12-24-20-9-6-5-8-18(19)20)21-14-17-11-13-25(21)15-16(17)4-2/h3-10,12,16-17,21,23H,2,11,13-15H2,1H3/b7-3+/t16-,17-,21-,23-/m0/s1
INCHIAUX=AJNQYQAETVSUMT-FMVLNQIWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212497
SCANS=1014
105.069382	888.391846
107.087425	333.513855
108.080482	1021.575928
108.089554	84.588997
109.089485	232.163467
109.096619	63.770988
110.095688	1400.633423
110.107567	69.629997
117.068878	236.329636
120.08152	512.308777
122.097412	1087.82312
124.112625	43.154903
129.058716	113.519615
130.06543	1644.310547
132.081818	236.944534
133.085419	103.359344
134.096207	2811.570801
135.104889	641.428284
142.064972	3082.495117
143.0793	202.453918
144.081009	2024.928467
144.09819	68.344688
145.304459	25.292324
148.11351	72.005127
152.10704	279.608917
154.065033	2554.625
155.058929	90.351265
156.080887	3723.022461
156.096146	73.918358
158.060287	124.354019
159.06221	88.221306
166.064804	722.617432
166.120667	195.369537
167.12645	61.505482
168.080627	3484.880371
168.096207	121.229439
169.075699	590.608154
169.095947	35.460194
172.112717	61.695225
180.080276	1308.817383
181.077042	320.077606
181.091995	207.630051
182.082031	332.999817
182.095917	736.480774
183.091034	640.735168
184.146118	17.221655
192.082977	387.037567
194.096359	468.915771
195.093445	195.025284
196.111481	1039.88147
205.087936	108.689194
206.097534	406.212189
207.088028	142.951691
208.09874	76.888466
209.10701	265.057678
210.128555	187.341187
211.133133	88.930946
212.106812	126.175095
217.089203	53.521496
218.093552	189.795898
219.101715	134.381866
220.111588	239.737122
221.110168	334.036682
222.113602	316.409882
222.126694	317.281281
223.123917	1009.939636
232.110855	230.351593
232.118896	149.170364
233.129959	83.682869
234.117081	131.174866
234.127136	1382.136108
234.136902	58.448799
236.125427	207.905075
236.143433	265.79718
246.123352	76.240746
246.129654	238.801529
247.132538	69.193794
248.133987	125.278511
248.144699	528.10675
249.136459	131.957382
252.134491	63.999672
260.143494	149.511322
267.190491	31.121593
277.129944	60.11311
277.169708	27673.705078
277.18158	205.955078
277.189606	110.537453
278.186249	174.083527
278.451202	30.88529
278.47934	27.219975
278.524658	36.01614
278.892365	23.90727
295.17981	1603.986206
363.079254	38.531635
363.10495	23.687582
363.185913	56.114708
363.20697	74701.203125
363.227844	817.345764
363.372772	40.15279
363.761902	10.794363
364.080231	24.156109
364.509827	22.776869
364.544159	17.835964
364.601135	32.55806
364.83783	27.071053
364.887451	20.113111
364.985107	10.222414
365.428223	15.147218
365.533081	18.291403
365.597595	26.896456
366.024017	35.749115
366.052734	32.806938
366.07605	32.015812
366.396729	23.571949
366.46286	15.415597
366.607208	46.517544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212498
PEPMASS=301.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crotonic-acid_tetraethylene glycol [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)OCCOCCOCCOCCO
INCHI=InChI=1S/C12H22O6/c1-2-3-12(14)18-11-10-17-9-8-16-7-6-15-5-4-13/h2-3,13H,4-11H2,1H3/b3-2+
INCHIAUX=TVIRGBMWJZUCNW-NSCUHMNNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212498
SCANS=1015
123.092163	37.387371
124.990044	58.094086
131.085312	24.284283
135.080322	84.956543
138.585403	50.506157
142.825424	50.212536
163.075714	90.537186
177.0896	103.518562
199.093842	1069.476807
212.016937	64.287483
225.021942	75.995888
240.158646	43.167355
268.152954	254.161377
284.878723	79.651604
284.945343	44.36615
284.995087	78.300072
285.00528	94.378746
285.131073	257217.109375
285.151367	13170.623047
285.28479	20.077261
285.29245	47.682953
285.462555	11.556701
285.620972	273.335693
285.631897	702.822815
285.807617	87.057327
286.049286	81.163292
286.074707	59.606209
286.119293	191.138153
286.147522	79.240364
286.158203	23.808121
286.167725	19.321396
286.185883	13.378408
286.272125	16.685337
286.323303	59.143845
286.43631	13.291873
286.49704	40.356453
286.530304	45.083397
286.613159	46.571007
286.636627	22.821508
286.697815	13.128023
286.767242	11.617868
286.836548	40.465549
286.852203	77.644585
287.069305	11.574072
287.091064	10.479743
287.183594	56.224323
287.258545	24.795208
287.288483	30.28978
287.310181	51.835327
287.81546	84.81015
287.855774	11.989021
287.87915	27.426474
288.4133	21.78163
288.489868	12.782626
289.352966	24.463743
1010.237061	17.357712
1018.400391	32.412212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212499
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212499
SCANS=1016
105.070938	616.582214
106.065186	244.765335
107.071831	149.911209
107.085243	285.121765
108.081619	1209.362305
108.093681	119.668785
109.063438	61.365547
109.100899	51.461033
110.096344	762.213196
115.055031	271.201904
116.048988	86.693947
118.063385	95.471367
120.080582	286.193451
121.088997	81.422516
122.096054	387.424835
123.099281	43.342457
123.103836	54.692421
124.112137	417.921661
125.115898	67.285545
128.050095	633.717163
128.055817	151.936905
130.065277	3731.553467
130.077209	96.962029
132.081345	383.926239
133.083679	106.921494
134.096954	1345.69458
134.104507	49.768478
136.112366	605.167847
137.076065	48.512119
142.065323	3577.940186
142.078705	78.043549
143.065414	170.2854
146.09549	135.522614
151.047638	58.560795
154.065247	1815.130249
156.04541	551.674744
156.080582	2181.265137
157.064362	77.851067
157.087189	98.896828
157.094727	59.591057
158.061081	305.239166
159.067963	658.439026
159.080383	66.944611
166.064957	766.310974
166.121567	443.31424
168.070602	172.566986
168.080627	2606.540527
168.09166	71.225739
169.076859	594.805969
170.061249	198.084549
170.097488	260.4328
171.065582	65.210991
171.09021	58.020996
172.076523	432.843018
173.077881	83.803146
175.073868	51.503773
180.080734	883.955261
181.075958	248.240295
181.08905	357.579224
181.096146	49.058605
182.084808	240.692459
182.096069	353.744415
183.068237	56.034695
183.092575	243.481964
183.102829	80.832664
184.075531	785.016174
184.110977	76.618523
185.082764	67.472931
192.075836	48.709938
192.080368	56.640469
193.088409	101.425987
194.095871	425.132965
195.091354	113.973831
195.104263	132.02327
196.113571	339.465332
197.107697	409.466034
198.12674	68.861435
204.080902	126.72538
206.095154	273.832092
207.09259	100.839027
207.104355	169.196152
208.112869	584.905701
212.107208	63.880775
217.088425	82.948265
218.096207	225.890991
219.100967	82.353104
220.112274	72.030632
221.107101	367.208923
221.114883	39.963699
222.115265	204.228836
222.126282	173.75029
223.114624	48.701702
223.122284	469.708832
224.140793	135.060043
232.110733	54.960735
234.127762	301.540558
235.123291	336.971619
236.131058	113.11087
236.145386	107.457901
237.134827	47.629467
240.139587	49.667557
248.1371	135.024918
248.143829	169.959137
249.130157	41.831219
249.143433	96.698166
252.140549	199.569977
253.134613	51.155663
266.154938	118.889771
267.185486	40.210403
277.170013	4607.583496
280.120575	47.607792
295.10907	68.94886
295.157684	73.046906
295.180786	89622.375
295.2005	1209.63562
296.417664	46.416874
296.511902	37.822762
297.19339	100.366142
297.621704	43.452858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212500
PEPMASS=321.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluorocinnamic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)C=Cc1ccccc1F)/C(=C\CC=O)OC
INCHI=InChI=1S/C17H17FO5/c1-21-15(8-5-11-19)16(22-2)12-23-17(20)10-9-13-6-3-4-7-14(13)18/h3-4,6-12H,5H2,1-2H3/b10-9?,15-8+,16-12?
INCHIAUX=YAHAGRAHSOULGK-FHBOFDPJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212500
SCANS=1017
129.100906	133.361618
321.110748	23552.480469
321.125519	164.75264
321.132629	92.671562
321.141296	72.461922
321.151581	40.791988
322.194336	93.179924
322.966522	18.19268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212501
PEPMASS=443.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-fluorocinnamic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=Cc1ccccc1F)c1ccnc2ccccc12
INCHI=InChI=1S/C28H27FN2O2/c1-2-19-18-31-16-14-21(19)17-26(31)28(23-13-15-30-25-10-6-4-8-22(23)25)33-27(32)12-11-20-7-3-5-9-24(20)29/h2-13,15,19,21,26,28H,1,14,16-18H2/t19-,21-,26-,28-/m0/s1
INCHIAUX=VYHAYQPKBWGANB-WGEHHHFFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212501
SCANS=1018
108.079903	119.626144
109.102638	122.0
110.09581	268.870361
130.066696	213.891617
134.097382	291.27243
142.066574	137.560242
143.071609	301.415588
149.039749	992.812195
154.064896	75.599785
168.079773	174.082031
197.107651	82.504578
234.127563	145.147934
248.144501	75.626144
277.169189	1367.780151
443.212524	8065.716309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212502
PEPMASS=377.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethylacrylic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C=C(C)C)c1ccnc2ccccc12
INCHI=InChI=1S/C24H28N2O2/c1-4-17-15-26-12-10-18(17)14-22(26)24(28-23(27)13-16(2)3)20-9-11-25-21-8-6-5-7-19(20)21/h4-9,11,13,17-18,22,24H,1,10,12,14-15H2,2-3H3/t17-,18-,22-,24-/m0/s1
INCHIAUX=KYDZMDFKQKYDJM-OVFSYLBISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212502
SCANS=1019
105.070152	798.504944
105.076355	53.248951
106.066116	106.803375
106.080132	35.941563
107.085876	305.43515
108.081566	1024.932129
109.089561	243.897659
109.101143	155.760895
110.096634	1161.573975
110.107048	47.654312
117.058182	44.951275
117.070236	140.196869
118.064453	44.416874
119.071877	82.198364
120.080383	337.984894
121.088303	63.715954
122.097115	678.757263
124.076126	46.724857
124.113091	230.500137
129.06955	44.322594
130.065125	3180.482422
130.074646	109.159668
132.081314	439.609192
134.096558	1655.587769
135.10466	487.04715
136.112671	1035.224121
137.12294	42.083912
138.127625	339.009644
138.134338	56.570477
142.065689	1963.427002
142.07515	44.37466
146.098038	88.517395
147.104385	55.678581
148.114716	43.914528
148.120392	52.969971
152.107681	140.202805
154.065659	1561.218262
154.079971	59.866146
155.065613	42.077087
156.080902	2597.032471
157.077759	55.672131
157.092865	38.185257
158.059845	260.230316
158.096649	51.932255
159.069122	143.786789
161.120361	37.625603
166.064362	286.265778
166.123138	906.331482
166.130127	71.512772
167.073257	556.492432
167.130508	39.728371
168.080612	2586.829834
168.091461	81.852921
169.076309	393.956299
169.090622	142.638428
171.100662	51.761875
172.077362	168.685867
174.092789	54.639534
178.122025	50.974594
180.081146	778.080505
181.072922	58.225735
181.090378	59.104855
182.082001	43.443733
182.095612	472.376984
182.101883	33.266312
183.090942	310.283478
184.074387	32.338634
191.073273	37.842274
192.079926	205.94809
193.08725	104.401512
194.081329	41.725159
194.096313	512.759705
196.111984	647.330078
204.07962	76.690895
205.08934	112.176964
206.095093	255.271347
207.093918	81.521049
207.10408	118.793335
208.104004	57.12812
208.111816	268.594482
209.108551	213.902863
209.113327	59.414452
210.114624	36.38879
210.126953	87.532158
217.086319	35.548088
218.09642	194.893234
219.10524	106.866158
220.11261	187.978119
221.110489	204.545776
222.112747	156.779297
222.11824	55.433464
222.127609	224.682678
223.124176	530.076538
232.111572	206.4944
233.111191	40.722187
234.128174	1166.991089
235.123138	511.719025
236.14418	299.000427
245.119949	32.483162
246.127502	185.743118
247.125061	31.496284
248.143585	356.811279
249.140289	221.825806
250.159622	76.827385
250.171799	41.695408
260.14505	51.775387
264.13678	35.584824
275.154633	64.652939
277.142303	33.93327
277.16983	22488.78125
277.184021	97.517204
277.192017	108.240562
295.163513	37.115856
295.180481	10934.919922
295.199524	138.722107
295.229004	32.756523
296.179993	167.322601
377.134003	57.807331
377.151886	64.170555
377.193787	114.463753
377.201385	49.136257
377.222626	75876.273438
377.246399	820.203308
378.1922	50.43037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212503
PEPMASS=305.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3-dimethylacrylic-acid_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C=C(C)C
INCHI=InChI=1S/C20H32O2/c1-16(2)9-7-10-18(5)11-8-12-19(6)13-14-22-20(21)15-17(3)4/h9,11,13,15H,7-8,10,12,14H2,1-6H3
INCHIAUX=CDOPBFGHROCSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212503
SCANS=1020
119.047943	64.964729
137.05928	66.923332
273.221436	51.941856
305.247009	370.338043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212504
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-methylcyclopropane-1-carboxylic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)Oc2coc(CO)cc2=O)CC1
INCHI=InChI=1S/C11H12O5/c1-11(2-3-11)10(14)16-9-6-15-7(5-12)4-8(9)13/h4,6,12H,2-3,5H2,1H3
INCHIAUX=YWVPHEJUSKYSTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212504
SCANS=1021
101.059097	26.508902
110.060951	117.245354
110.095627	103.434395
113.025352	27.316223
123.080482	18.216942
125.023872	642.076599
125.03318	92.740982
141.066223	31.139042
143.03331	158.868271
153.065659	543.713501
181.097321	1003.952698
181.105896	86.96431
183.113983	48.211182
185.165146	580.419861
225.07579	1867.21167
225.086044	44.45224
225.142517	29.18153
226.153229	26.635653
226.156891	169.221542
256.203033	313.274292
460.834259	16.658234
628.676453	17.832649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212505
PEPMASS=377.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-methylcyclopropane-1-carboxylic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C1(C)CC1)c1ccnc2ccccc12
INCHI=InChI=1S/C24H28N2O2/c1-3-16-15-26-13-9-17(16)14-21(26)22(28-23(27)24(2)10-11-24)19-8-12-25-20-7-5-4-6-18(19)20/h3-8,12,16-17,21-22H,1,9-11,13-15H2,2H3/t16-,17-,21-,22-/m0/s1
INCHIAUX=HBRVZERRNRLMTD-FHQLIMNDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212505
SCANS=1022
105.0709	235.421432
106.065819	27.693258
107.074516	64.30162
107.086792	63.299091
107.101173	15.019717
108.080872	340.79718
110.098114	209.186203
119.075256	45.242729
119.085655	24.115206
120.081207	143.143036
122.096794	178.45871
130.065277	333.868408
132.080475	18.841204
134.096191	519.532898
142.064575	719.940613
144.08107	175.386581
154.064514	533.266235
154.075012	109.943848
156.080658	821.466125
166.064774	158.639786
168.080582	935.931396
168.08667	27.894495
169.076752	208.010361
170.097183	52.043888
180.081421	262.299835
183.091537	190.843597
192.079971	114.233345
193.085297	41.238728
194.096634	154.951904
196.111221	250.322144
197.107468	218.17366
206.0952	107.10968
208.114548	44.31292
209.106155	71.065849
218.09967	65.49231
220.114563	37.025257
221.106689	78.887733
222.122635	38.45594
223.125656	276.650513
234.128036	284.223999
235.121338	169.497131
246.123047	40.72559
246.128632	106.332619
247.133362	31.660231
248.143326	125.760971
248.151123	51.594093
249.135696	31.877001
277.169769	6236.312012
277.186188	41.493633
278.182037	52.985214
377.202911	213.743195
377.222504	28687.302734
377.244263	182.122864
377.253906	49.206993
377.283966	23.388964
377.785065	20.498705
377.979095	11.892131
378.741211	13.077812
379.158875	16.358101
379.519623	10.477069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212506
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212506
SCANS=1023
117.09021	904.0
117.101242	32.0
142.158356	93.0
152.052994	27.0
152.459961	99.0
153.067566	233.0
153.073395	67.0
154.07576	115.0
155.081406	124.0
155.087265	95.0
155.095093	77.0
165.069443	95.0
166.063736	126.0
166.077805	362.0
167.087082	1160.991577
167.095627	155.0
194.020386	77.0
199.082458	53.0
199.102402	109.0
278.447632	51.0
278.92218	83.0
278.97464	11.0
279.118958	62.0
279.134674	23.0
279.174286	54068.519531
279.194733	545.0
279.28952	15.0
279.344635	41.0
279.478546	26.0
279.670258	20.0
279.980255	29.0
280.006531	26.0
280.064362	67.0
280.232605	55.0
280.308868	11.0
280.33252	52.0
280.387756	12.0
280.39563	52.0
280.408783	61.0
280.435089	16.0
280.531372	52.0
280.56134	54.0
280.648163	47.0
280.695526	24.0
280.803436	13.0
280.858704	11.0
281.035095	27.0
281.093018	50.0
281.179901	82.0
281.22641	78.0
281.322144	95.0
281.395905	33.0
281.675262	38.0
281.807068	25.0
281.814972	28.0
281.959991	24.0
292.486877	15.0
297.18515	2643.021729
298.206299	94.0
298.314789	77.0
318.942261	91.0
323.21994	89.0
352.028839	87.0
395.257751	2266.818848
414.274933	45.0
468.982025	112.0
486.540771	99.0
490.821686	137.0
573.865173	11.0
670.412354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212507
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212507
SCANS=1024
279.172729	206.000977
487.36026	41291.695312
487.38269	332.309204
488.911072	32.726051
489.09021	16.277424
489.463654	26.320805
489.503815	36.558384
489.726685	56.618309
489.927856	35.452496
848.675903	62.304428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212508
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212508
SCANS=1025
199.096161	473.981293
478.477234	18.010904
494.99646	35.531734
495.152069	188.088867
495.166534	95.458687
495.224579	88.09803
495.243408	81.934456
495.250305	124.121696
495.272247	200316.265625
495.298309	10347.146484
495.323639	78.972694
495.442261	37.550472
495.572845	49.003197
495.754089	30.172813
495.933929	401.718109
496.03479	63.984043
496.316528	53.457821
496.336151	36.370014
496.459839	14.41102
496.608185	16.844084
496.746674	53.77216
496.766144	53.378185
496.803741	20.425852
496.960907	30.71571
496.977142	13.680897
497.006592	76.494034
497.085114	32.998867
497.41095	12.882154
497.457825	31.536762
497.49353	54.624432
497.727814	48.288151
497.896545	15.076467
498.189819	19.164368
498.226715	23.844044
498.387726	33.502918
498.705536	15.810732
499.58017	26.609888
499.619202	27.057425
500.449493	26.091919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212509
PEPMASS=288.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alpha-cyano-4-hydroxycinnamic-acid_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)C(C#N)=Cc1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-2-3-4-5-6-11-21-17(20)15(13-18)12-14-7-9-16(19)10-8-14/h7-10,12,19H,2-6,11H2,1H3
INCHIAUX=CSXWYOBHWYNAIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212509
SCANS=1026
100.040047	33.849556
111.055458	29.983665
112.039833	20.435734
114.054626	25.678225
116.032707	111.344368
116.041702	47.448708
123.090012	37.90765
127.050812	217.214874
127.08609	23.710468
128.070541	29.530664
129.102859	71.893814
130.050201	110.57872
141.064697	22.254957
144.028809	12.348397
148.07074	15.272868
155.045334	87.055153
155.083847	17.5112
156.149323	33.47953
158.046875	24.782473
167.082245	127.946617
171.076767	263.946991
172.06015	53.393734
183.076782	484.041046
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184.074875	34.003643
187.071716	63.974545
199.072769	74.423973
215.064606	63.719856
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227.102219	1526.296021
227.11235	54.612831
228.034515	11.174485
228.133118	181.691528
230.073425	27.226557
233.079071	12.919083
238.126022	25.094173
243.087524	23.758656
243.096832	917.699158
261.086273	14.627655
270.145386	790.718384
270.155121	64.037468
288.156036	2086.802002
289.108093	14.018296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212510
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212510
SCANS=1027
107.050247	250.0
107.522903	11.0
121.06546	97.0
129.102768	501.0
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135.056717	11.0
148.076248	140.0
164.05603	75.0
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210.123306	87.0
251.145859	51.0
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275.835358	11.0
286.995483	11.0
318.182312	71.0
372.039917	11.0
397.148499	254.0
397.161041	95.0
416.121399	108.0
440.243317	90.0
441.196198	68.0
441.233459	189.0
442.205902	1658.083374
443.227051	413.816376
443.329895	43.0
444.560913	11.0
493.671936	11.0
494.901062	11.0
512.966064	11.0
784.055542	11.0
844.586182	11.0
853.262451	11.0
974.574829	11.0
1127.998169	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212511
PEPMASS=424.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alpha-cyano-4-hydroxycinnamic-acid_estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)C(C#N)=Cc5ccc(O)cc5)cc4CC[C@H]3[C@@H]1CCC2=O
INCHI=InChI=1S/C28H27NO4/c1-28-13-12-23-22-9-7-21(15-18(22)4-8-24(23)25(28)10-11-26(28)31)33-27(32)19(16-29)14-17-2-5-20(30)6-3-17/h2-3,5-7,9,14-15,23-25,30H,4,8,10-13H2,1H3/t23-,24-,25+,28+/m1/s1
INCHIAUX=CSEFGZXZNXSPAX-BCCVMWATSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212511
SCANS=1028
103.055237	108.331413
105.069969	1864.488037
107.049438	1135.756592
107.056808	80.572128
107.086151	956.163757
109.101654	275.271118
111.080826	162.1539
115.055138	130.776291
117.070091	279.402252
117.998383	118.058746
119.052071	19.531502
119.085007	43.595905
121.065392	499.299896
121.100952	78.975632
125.097092	106.079315
127.049477	30.890932
127.054543	180.286209
127.062569	35.475609
129.070282	597.630371
131.049911	564.150513
131.060959	17.166027
131.085739	1319.190308
131.099182	35.907246
132.051819	26.385941
133.043747	24.285439
133.052002	32.980968
133.064926	12231.379883
133.075043	50.023197
133.081329	264.638031
133.100479	77.841034
133.106934	17.893383
133.663803	10.590644
134.076355	49.469193
136.003464	50.241398
139.112244	24.584259
141.070114	841.483093
141.0784	31.417791
141.084534	25.342226
143.087616	69.421944
144.056946	1197.698486
144.064911	22.323893
145.065002	1755.490112
145.08284	32.440777
145.101303	86.785385
146.071854	77.922073
147.077148	45.653454
147.081284	434.52066
148.121796	16.902723
149.058319	19.435753
151.112442	41.141682
151.534439	19.009935
152.063263	16.558128
153.070892	149.595871
155.06073	79.983658
155.085068	165.878052
157.065048	8126.035156
157.077484	125.201637
157.086273	34.474258
157.090698	12.587268
157.100006	50.017307
158.086914	12.473894
158.345169	18.278223
159.069611	64.467865
159.080795	9111.438477
159.09111	118.07
159.096436	101.107605
159.106705	78.414932
159.116394	114.31826
159.971405	47.821323
161.0961	172.604523
165.070526	102.802872
167.085068	204.057922
169.064728	110.417244
169.076385	151.503281
169.102417	102.578056
170.057755	13.096387
171.081055	572.424866
171.093155	19.216322
171.10228	33.931065
172.08989	107.969269
173.096802	661.697449
175.075119	39.238544
177.069687	30.087452
178.078049	78.297798
179.085953	441.862701
181.063461	57.70488
181.102585	49.732506
182.072433	267.117432
182.103867	46.608597
183.080353	890.263916
185.096313	611.389648
193.099716	30.516708
194.069016	12.051908
195.078873	31.473427
196.087585	157.749313
197.096161	2421.127441
197.107025	44.765293
197.11557	61.892277
198.082565	12.585604
198.09642	50.913368
199.118622	18.771961
201.127136	1784.465454
209.09494	136.302795
211.111847	616.28186
211.120026	54.196907
212.121658	80.705261
213.127563	2074.466553
225.120804	21.217142
225.128143	175.628143
226.118744	94.889679
226.870346	30.105904
238.133987	76.104813
251.142838	24.411272
253.14415	18.988171
253.158752	9825.40625
253.172607	93.774277
253.19191	13.753908
271.073212	22.426218
271.169586	4201.360352
271.185028	48.673737
271.192688	33.928146
271.204102	48.008724
272.191132	13.972039
570.93396	12.610614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212512
PEPMASS=203.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccccc1CC
INCHI=InChI=1S/C13H14O2/c1-3-5-10-13(14)15-12-9-7-6-8-11(12)4-2/h1,6-9H,4-5,10H2,2H3
INCHIAUX=FQEIHIJHWGZCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212512
SCANS=1029
102.045914	206.292877
103.054283	12595.257812
103.064507	77.4366
105.070137	37323.296875
105.076439	870.378784
107.049522	1277.706909
109.104202	154.063995
117.07032	223.651764
119.087006	2000.979736
120.05275	87.652473
121.064713	6775.958984
123.080734	14186.938477
127.056351	82.799995
129.075134	798.323242
131.049271	130.527756
133.065063	1631.852173
147.079697	543.69873
147.119049	190.383423
161.098969	473.692627
174.065689	622.662415
175.11113	516.497803
203.105667	1444.029663
204.468765	157.594543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212513
PEPMASS=297.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_tetraethylene glycol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)OCCOCCOCCOCCO
INCHI=InChI=1S/C13H22O6/c1-2-3-4-13(15)19-12-11-18-10-9-17-8-7-16-6-5-14/h1,14H,3-12H2
INCHIAUX=NRKYAZPUWBTAFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212513
SCANS=1030
199.091507	723.308716
296.985474	11.344909
297.005707	16.146309
297.13092	68963.726562
297.143829	59.333954
297.150787	529.447754
297.16156	29.589931
297.452484	34.40181
298.349915	38.98114
298.91571	26.676544
299.03772	18.298441
299.131042	29.478622
299.261963	10.637123
299.453979	13.278832
300.581146	22.607447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212514
PEPMASS=223.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)OCc1cc(=O)c(O)co1
INCHI=InChI=1S/C11H10O5/c1-2-3-4-11(14)16-6-8-5-9(12)10(13)7-15-8/h1,5,7,13H,3-4,6H2
INCHIAUX=FMSVNZFEOAHMQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212514
SCANS=1031
100.048164	38.548225
101.023567	34.964909
103.054337	143.012283
105.033821	619.7901
107.013756	308.994934
108.08139	560.852234
109.028732	99.74128
110.034843	44.398598
110.061707	262.205658
111.044243	267.816345
112.014114	67.083916
113.023567	1229.066406
113.030777	60.139004
116.051689	111.659607
119.047966	238.039658
122.068703	20.232161
122.950859	30.290207
123.044121	1259.119873
124.018295	32.135544
125.023346	25975.537109
125.031067	1162.838867
125.035843	181.111969
125.040176	272.835663
126.054222	17.605839
127.037994	305.426849
127.784523	37.983189
135.044647	123.922287
136.04837	71.295708
137.025131	27.670578
137.059921	41.161495
139.038757	167.511856
141.017624	792.503418
141.021957	39.296967
141.05574	65.562866
142.031876	82.173981
142.039017	14.57583
142.13414	218.71492
143.034256	17800.064453
143.044296	109.923058
143.051193	25.912924
147.045044	491.856537
149.059937	60.663864
151.038574	38.492672
153.017639	75.194069
153.057114	41.118401
163.040359	252.008911
167.068268	102.233475
177.052368	82.912506
181.049072	75.455307
185.040466	27.051386
195.06427	54.013218
205.048492	25.008877
207.033356	86.704742
222.117188	25.490395
222.15686	79.983177
223.060349	9148.541016
223.079391	57.71418
223.132919	18.352554
223.156418	26.828037
224.089157	10.924476
228.462677	24.782076
417.686188	13.696781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212515
PEPMASS=247.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentynoic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(=O)Oc1ccc(CC(=O)OC)cc1
INCHI=InChI=1S/C14H14O4/c1-3-4-5-13(15)18-12-8-6-11(7-9-12)10-14(16)17-2/h1,6-9H,4-5,10H2,2H3
INCHIAUX=MPBWGCAPQAGSLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212515
SCANS=1032
103.053329	62.05212
103.055588	461.578979
103.068481	31.698965
105.033051	1149.12793
105.042595	107.630272
105.070427	359.921539
106.041389	3352.962891
106.04863	101.512779
106.667992	28.729431
106.969971	23.857405
106.98716	16.489491
107.004166	17.050285
107.040932	133.705551
107.049332	87736.914062
107.060135	441.037933
107.065247	227.560059
107.679619	19.768997
107.691879	16.670237
107.786919	16.937082
107.818527	27.731499
107.852768	51.239975
107.897949	68.980537
107.908371	37.030407
107.984802	40.278648
108.038765	18.471302
108.067719	163.411697
108.114471	18.413855
108.127419	22.338558
108.219421	45.538574
108.364075	123.266006
108.374725	62.081242
112.100639	63.378273
115.054588	1354.675659
115.059647	46.491364
116.055679	54.230007
116.069061	97.069283
117.033737	551.6297
117.065926	37.889
118.042091	25.358774
119.01284	133.359344
119.021217	96.940468
119.049339	1305.029663
121.06485	6378.247559
121.081718	18.5035
123.044075	842.987122
123.050995	44.568325
123.08271	18.093721
124.087418	871.414124
127.054405	162.195328
127.057999	46.031616
128.061234	523.638977
128.067841	20.815229
129.658005	34.553383
130.076874	24.933384
131.049484	284.246185
131.085617	1369.082642
131.090866	16.571222
132.057327	26.313677
133.028076	269.139343
133.064972	39.756947
134.03067	285.509308
134.035889	982.527222
135.036133	34.096581
139.074112	26.551294
141.070114	1119.418579
141.080521	42.710728
143.084152	174.154251
144.057571	4333.272949
144.066467	94.931648
144.073029	34.736389
145.065079	8733.484375
145.079651	281.969696
148.053345	39.217827
149.059769	3205.673828
149.065887	357.028015
150.06929	27.547443
151.037994	16.051191
154.292282	18.885059
155.049072	57.575535
155.059113	20.624876
158.07283	615.005249
158.077103	223.964523
159.080566	8003.424316
159.089249	238.851868
159.112122	25.529465
159.92424	29.558268
163.075394	194.095734
165.056717	80.664963
165.113174	28.983511
167.070465	2464.831055
168.078751	59.144249
169.064529	314.605988
169.179901	96.804535
171.043045	51.037594
172.052963	81.695518
173.062256	72.16993
177.066238	862.431763
177.090805	25.831667
185.09581	22.099646
187.07547	10956.227539
187.083862	130.496841
187.091049	19.818037
188.089172	85.6465
189.114212	17.625004
197.062317	26.087934
205.049896	26.994566
205.085129	44.947784
215.067871	73.442543
219.102051	65.53035
220.107803	24.230555
246.077011	27.172352
247.096649	9086.709961
247.116043	27.044245
247.130676	26.246767
248.065216	19.372847
326.157227	16.374468
559.181091	17.022833
635.325134	16.5117
1093.740967	18.696114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212516
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212516
SCANS=1033
103.05439	88.776985
105.069946	1234.504272
105.082489	27.181498
105.680954	10.967263
107.049255	723.063171
107.085678	590.634521
109.065804	19.698647
109.100876	218.198349
111.080452	22.897108
115.054176	265.291931
116.062233	77.09108
117.070168	282.137299
117.99778	189.418625
119.048233	11.40476
119.086143	32.087811
120.08934	12.193122
121.065086	457.193329
121.072189	48.011593
121.100708	55.585415
127.054588	127.992531
128.059906	138.655533
128.065887	12.46259
131.048721	417.374878
131.051804	80.124878
131.085571	915.497986
131.091995	25.245924
132.05336	29.56827
133.065094	9475.668945
133.072754	67.041908
133.077255	141.728241
133.102509	28.496122
134.073624	23.529335
136.844009	28.065277
141.069565	699.47052
141.079208	33.703281
142.070404	22.014639
143.049286	45.900036
143.059387	12.108219
143.086777	33.012581
144.056717	1100.047852
144.062805	23.723207
145.054947	20.673326
145.065338	1212.405762
145.100952	135.769577
146.022141	13.013436
146.073883	16.892679
147.078384	29.677502
147.081573	252.644318
149.057632	26.199982
153.07135	95.488014
155.060913	36.133698
155.085587	184.538345
156.062851	34.900814
157.027222	13.619679
157.064941	7638.824707
157.078796	79.479904
157.083237	15.459325
157.101105	19.578901
158.075272	129.371567
158.51712	12.479495
159.080566	7209.991699
159.08963	56.188263
159.095993	219.863434
159.115021	29.743107
159.120972	40.580288
159.136322	20.144091
161.096283	104.242401
165.067352	19.807787
165.070419	128.634216
167.085297	69.564796
169.064423	22.221279
169.076279	100.694885
169.101273	114.64238
170.056305	15.606237
170.070847	56.606113
171.080597	475.354034
172.089661	80.305885
173.095581	336.437775
175.075226	98.217262
179.085052	278.8302
181.065613	160.967392
181.101044	21.95413
183.080551	751.060852
184.093536	54.06337
184.968658	22.788782
185.097076	584.770874
195.080627	18.676723
196.088867	95.665939
197.096115	2382.020996
197.106216	34.554382
197.134247	21.726582
198.086456	19.361876
198.104172	475.165192
199.085495	14.139074
199.092407	27.305429
201.127563	845.337158
201.136337	103.201233
209.096283	180.841949
211.065582	36.535488
211.112564	715.811646
211.982132	22.621645
212.111664	31.346973
213.05127	28.941977
213.127518	1376.11145
224.120468	24.257196
225.127411	90.369034
226.119781	101.830353
228.149719	36.068733
235.157104	25.050003
236.150696	29.550714
238.135788	39.127785
251.135925	24.70175
251.146835	37.62056
253.158539	8542.836914
253.17215	78.494827
253.194824	17.567892
253.23613	26.02038
254.184113	44.941551
271.158783	52.68977
271.169159	2952.727051
271.182281	17.483303
271.188019	17.891762
272.177216	100.660942
273.246124	14.537006
419.511383	15.652878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212517
PEPMASS=253.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212517
SCANS=1034
134.096542	100.873833
144.079788	88.996368
223.122162	51.109348
273.223541	115.558456
277.171082	550.546631
279.182983	24.943487
567.394592	4157.867676
567.437805	26.661316
568.435242	69.855919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212518
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212518
SCANS=1035
173.076263	321.408386
199.094772	1290.46167
244.705124	39.099792
278.888977	36.916885
487.082397	55.605221
487.34024	17.915781
487.934052	16.522335
488.539307	33.635342
488.634125	99.427162
488.80127	41.308311
488.860809	50.559303
488.878296	23.557629
488.977112	129.578979
488.994843	18.527328
489.053192	79.790253
489.079651	133.250763
489.099976	72.600037
489.11792	68.255386
489.152283	351.028442
489.202484	64.25975
489.210632	300.548706
489.235168	233.095947
489.27121	219.818024
489.284363	975.88147
489.318512	430441.875
489.344452	16266.258789
489.515137	169.939987
489.524506	66.440903
489.605621	51.706459
489.638367	23.982342
489.683838	49.948891
489.713348	39.069733
489.730804	131.319992
489.87674	22.609995
489.904663	42.999939
489.976013	796.434204
490.155426	44.549786
490.194427	168.262772
490.202148	45.672867
490.219513	32.130901
490.248749	177.055237
490.26239	65.628181
490.299835	127.99839
490.409515	96.158752
490.432434	40.365089
490.453522	137.942139
490.505707	36.780525
490.523102	34.647877
490.559357	29.257404
490.600159	108.774475
490.642456	105.078499
490.647339	31.739323
490.730774	87.282997
490.764038	44.780132
490.795197	153.004608
490.822754	38.350525
490.838318	46.176514
490.933655	54.036644
490.969849	40.749443
491.047882	56.254349
491.066162	57.045544
491.104614	106.596481
491.138397	88.783394
491.16983	90.462753
491.208893	80.673714
491.394196	32.47691
491.455841	104.112915
491.505249	29.243042
491.550812	24.603086
491.570435	39.915833
491.598389	65.724556
491.614258	71.780716
491.625824	62.366356
491.661224	53.785233
491.678223	92.68074
491.735168	37.431789
491.754333	44.494675
491.860291	91.833023
491.873779	28.381866
491.957489	115.925316
492.109528	53.151794
492.136597	33.816795
492.166687	49.514618
492.177246	99.72258
492.214844	79.513901
492.261688	26.476313
492.304443	18.860931
492.319183	47.869949
492.386749	44.752075
492.437561	78.401581
492.458038	81.24485
492.495148	17.047766
492.648712	25.130762
492.761322	47.964344
492.901306	87.496368
492.923401	32.574776
493.017487	17.774275
493.234833	42.662525
493.993805	30.914183
494.217651	100.060974
494.482117	16.624891
495.021698	26.764305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212519
PEPMASS=287.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-(trifluoroacetyl)benzoic-acid_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)c1ccc(C(=O)C(F)(F)F)cc1
INCHI=InChI=1S/C14H13F3O3/c1-9(2)7-8-20-13(19)11-5-3-10(4-6-11)12(18)14(15,16)17/h3-7H,8H2,1-2H3
INCHIAUX=POQNAGLBTRSPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212519
SCANS=1036
109.028709	469.980988
121.067169	29.527536
127.038834	18.265724
129.101013	44.79372
136.965286	31.133516
137.003723	42.933182
137.023621	19800.867188
137.037262	138.913452
137.045609	40.38205
137.236618	11.367725
138.305222	14.628812
172.098404	43.123161
195.173294	44.287876
223.168137	34.925648
286.046356	20.791391
287.090302	71.540031
382.988678	30.535582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212520
PEPMASS=253.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212520
SCANS=1037
110.035637	38.423534
121.028473	1005.09137
121.037987	123.20179
122.037964	116.710999
123.060173	45.369911
133.045532	25.716867
134.050797	29.858679
137.022278	89.928017
139.055908	28.486748
141.051651	67.181175
149.023361	1777.486694
149.032562	41.543465
149.060852	147.67189
150.031006	5085.429688
150.041061	55.200489
150.050079	70.597015
151.065521	12.625292
153.048965	31.70499
154.022476	18.815351
157.045212	232.238449
157.060135	20.431618
158.031967	27.226326
164.045792	249.369858
167.030365	159.204498
167.035263	59.521015
167.051575	169.655472
173.057373	28.880892
185.040619	1322.755859
185.046204	20.934235
185.06163	31.337456
185.582825	13.850303
186.028275	65.171883
186.050125	17.717215
189.053711	175.381866
199.033234	22.264927
199.055817	30.137121
203.031113	67.707756
209.040466	100.961189
211.021255	18.269728
211.065643	18.696505
217.04483	190.951614
218.06189	16.472567
221.059631	156.418396
229.046463	88.258209
238.062836	37.964962
239.050171	89.492531
249.05632	83.806564
257.042023	80.197922
260.061981	21.704725
287.0513	33.782948
299.074493	24.383993
307.056274	108.665855
315.046387	1467.962646
316.053833	44.6021
319.075562	143.0625
325.067291	26.493839
329.066589	31.274294
335.036713	35.177067
335.052368	5379.853516
335.063721	27.641684
335.073853	124.953796
335.080292	66.448517
337.050079	27.606005
339.083954	273.942474
339.091095	32.988052
347.071442	460.769135
348.079773	26.587561
367.078979	3124.807861
367.180817	23.487181
368.075348	34.533894
368.087555	122.039215
369.055359	12.532899
369.191223	32.959587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212521
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212521
SCANS=1038
121.028725	159.655472
137.023346	26.623316
149.023651	73.696884
150.031403	1095.352905
157.048203	42.594055
164.049515	41.432449
185.041183	50.714783
189.053818	56.888306
211.059937	35.90353
213.072723	17.425806
221.060654	163.6772
229.046829	31.848818
229.063812	31.262585
231.023682	92.663277
239.04776	26.984476
315.045166	869.314148
316.052155	45.485271
323.08252	36.611351
335.052124	2343.69458
335.069794	63.642521
336.059509	16.231379
367.078827	833.186829
367.136353	26.212154
367.17395	45.708809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212522
PEPMASS=333.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzo[b] thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1cc2ccccc2s1)/C(=C\CC=O)OC
INCHI=InChI=1S/C17H16O5S/c1-20-13(7-5-9-18)14(21-2)11-22-17(19)16-10-12-6-3-4-8-15(12)23-16/h3-4,6-11H,5H2,1-2H3/b13-7+,14-11?
INCHIAUX=AHIWMZFLNFXCRX-NSDZPOBNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212522
SCANS=1039
129.103775	44.68084
155.07045	31.411819
161.006653	49.858833
219.011032	52.73534
333.040375	26.622725
333.054718	52.891815
333.061981	102.842926
333.076843	21251.779297
333.088837	120.726624
333.098663	81.459854
333.138275	31.965063
333.208435	67.232887
333.299042	17.535025
334.06897	27.715454
334.10611	29.422678
334.114288	18.421827
334.560303	10.16347
334.97406	10.720591
335.072937	391.910797
335.079987	73.951828
335.180206	47.276974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212523
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212523
SCANS=1040
105.069992	1165.297241
106.065681	668.335876
106.069527	68.264877
107.07357	313.601257
107.084892	735.33313
108.080467	1900.852905
109.101326	185.643539
110.096291	1188.008057
115.054413	711.353638
117.070274	291.306488
120.0811	701.889709
122.096725	827.074585
123.104355	66.842819
124.11216	683.800598
128.049591	1113.312378
129.070953	173.861298
130.065598	5607.587891
130.07222	109.82254
130.079071	210.490723
132.081619	477.894287
134.096893	1764.444092
135.105164	299.448669
136.112549	1084.265381
142.065582	6281.257812
143.090134	56.916271
144.085648	323.674042
146.097366	86.412758
154.065079	2531.527344
156.044693	684.570557
156.052078	110.752838
156.081055	3739.72168
156.091293	121.231537
156.097183	138.99881
157.047485	147.692017
158.057327	260.142059
158.065842	57.696301
159.067764	674.922852
160.075806	105.578018
166.065475	964.764099
166.122925	464.559082
167.126389	57.312382
168.081299	4000.452393
168.090668	98.558319
169.075531	597.109924
169.089935	458.643646
170.060028	347.586975
170.075531	66.961823
170.096939	284.812073
171.066818	261.201111
171.09169	323.313416
171.100464	149.992172
172.075302	1068.980591
172.103378	72.458961
180.080292	1124.704712
181.077011	563.76062
182.095444	268.002228
183.093063	662.889648
184.075928	761.705566
184.097061	59.075092
185.110291	87.897842
192.080841	351.661804
193.08847	115.304695
194.09726	535.890686
195.090225	164.694305
195.100037	162.440643
196.074127	103.858559
196.111969	657.839111
197.107452	431.397156
198.109238	200.153168
199.087357	64.156487
204.081726	329.723145
205.780945	64.931313
206.084564	108.056557
206.093643	371.768433
207.093201	140.457336
207.102737	78.156212
208.11171	321.518982
209.102127	69.311829
209.108322	83.797844
210.127716	287.613464
214.121765	60.301205
218.096359	312.239166
219.09111	191.416519
219.106049	152.743149
220.111618	334.201172
221.1082	452.521027
222.116577	230.06749
223.114594	179.923584
223.123856	562.172668
224.144562	95.138474
232.111481	125.089119
233.121216	80.775063
234.126511	1130.915161
235.12381	365.770874
236.097031	166.016357
236.128357	321.025818
236.144806	119.723251
238.122452	127.693901
246.130295	308.334259
248.143478	377.995239
249.140182	108.786217
252.137909	132.203033
266.153137	164.565323
267.187592	60.493187
277.169891	8287.985352
277.18988	72.064018
295.14502	65.204041
295.160645	71.699509
295.181091	139806.8125
295.201355	2435.190674
295.425385	62.808033
295.499237	70.531784
295.680695	94.903633
295.690918	116.028816
296.075256	79.342987
296.086212	59.232693
296.170166	185.437149
296.210419	81.70459
296.33139	88.688652
296.666595	68.824036
297.104156	66.261124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212524
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212524
SCANS=1041
101.11499	111.0
127.038712	114.0
133.01033	198.0
147.116348	97.0
161.005402	278.106445
179.204056	11.0
181.795212	11.0
183.161514	13.0
188.031265	11.0
198.103897	13.0
203.964874	11.0
242.140625	113.0
281.137543	142.0
285.117462	135.0
326.185638	111.0
327.196228	119.0
327.244537	353.0
327.253876	175.0
371.022583	11.0
385.167816	13.0
402.622467	13.0
405.602936	11.0
466.732635	11.0
506.031586	11.0
554.555847	11.0
561.024902	13.0
655.755981	13.0
676.362671	13.0
705.307068	13.0
830.513489	11.0
845.023926	11.0
874.403381	11.0
898.644958	11.0
952.150452	11.0
975.241028	11.0
1124.455322	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212526
PEPMASS=298.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-cyanopropanic-acid_tetraethylene glycol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCC(=O)OCCOCCOCCOCCO
INCHI=InChI=1S/C12H21NO6/c13-3-1-2-12(15)19-11-10-18-9-8-17-7-6-16-5-4-14/h14H,1-2,4-11H2
INCHIAUX=UVSMBHJTKOFMRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212526
SCANS=1043
100.039169	100.0
101.023773	372.0
101.834824	11.0
112.037827	156.0
112.042984	133.0
116.931274	48.0
122.08181	60.0
123.093864	142.0
128.06926	91.0
129.055389	356.0
129.100937	161.0
140.071732	539.0
158.084229	108.0
172.774551	11.0
174.092102	97.0
186.112793	1406.0
186.130188	11.0
187.13649	16.0
189.343033	11.0
199.379333	11.0
218.33165	11.0
225.080551	59.0
231.169678	1680.0
237.417755	11.0
242.091797	136.0
244.143951	11.0
254.760254	11.0
267.5	11.0
302.165253	123.0
302.206207	88.0
303.222748	88.0
324.197296	11.0
333.04599	11.0
354.74765	11.0
376.012665	11.0
461.454468	11.0
483.120178	11.0
974.691772	11.0
1035.026611	11.0
1050.932983	11.0
1114.470947	11.0
1166.081787	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212527
PEPMASS=240.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1cc2c(s1)CCC2
INCHI=InChI=1S/C12H17NO2S/c1-12(2,13)7-15-11(14)10-6-8-4-3-5-9(8)16-10/h6H,3-5,7,13H2,1-2H3
INCHIAUX=VGKXQYWOFWTSRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212527
SCANS=1044
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990.070129	141.0
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1154.035156	12.0
1157.00354	13.0
1160.425171	12.0
1199.505615	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212528
PEPMASS=323.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1cc2c(s1)CCC2)/C(=C\CC=O)OC
INCHI=InChI=1S/C16H18O5S/c1-19-12(6-4-8-17)13(20-2)10-21-16(18)15-9-11-5-3-7-14(11)22-15/h6,8-10H,3-5,7H2,1-2H3/b12-6+,13-10?
INCHIAUX=FGDPERVHQXUFDC-NKDOOUOMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212528
SCANS=1045
129.103195	97.324615
151.022049	31.18388
323.061798	79.776672
323.070862	17.668446
323.092224	24780.630859
323.104248	95.755852
323.112732	160.961029
323.21402	24.650789
324.083679	37.96888
324.178162	21.842299
324.382355	11.900134
324.733978	12.341794
325.089386	226.003754
325.710175	11.705552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212529
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212529
SCANS=1046
103.054535	60.835732
105.06987	303.974152
107.048271	296.884155
107.085922	228.103592
109.101341	75.250473
111.080269	26.542553
115.054939	95.21312
117.071144	39.09074
117.998299	68.862701
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121.064674	29.813417
131.048172	129.385681
131.086243	152.783859
133.065079	2970.724609
133.100922	40.127514
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143.085632	22.359056
144.05722	406.903778
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147.080765	159.56131
151.0215	144.482758
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153.072189	30.857286
157.029816	61.431858
157.065201	2150.478027
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169.075089	63.146637
171.080719	153.670609
177.164871	26.360468
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183.114456	25.372927
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195.080566	41.527134
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197.104935	23.600803
201.126968	290.814484
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213.127975	482.409943
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271.169098	820.860535
271.176025	112.384102
271.187134	42.058254
349.220001	17.365774
822.782654	20.763924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212530
PEPMASS=305.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1cc2c(s1)CCC2
INCHI=InChI=1S/C18H24O2S/c1-2-3-4-5-6-7-8-9-13-20-18(19)17-14-15-11-10-12-16(15)21-17/h6-9,14H,2-5,10-13H2,1H3
INCHIAUX=XSPZRYRJYPIUQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212530
SCANS=1047
100.119408	38.0
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856.697021	136.0
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889.777832	138.0
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994.95874	138.0
996.128235	138.0
1011.574219	13.0
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1058.481934	13.0
1071.02771	138.0
1091.790161	138.0
1119.194824	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212531
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212531
SCANS=1048
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295.090668	82.321236
295.11026	73.557037
295.125	79.357002
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295.164185	83.098137
295.181	111156.476562
295.201599	2019.905884
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296.168396	81.604805
296.198669	100.39579
297.181458	68.86795
297.197571	169.334412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212532
PEPMASS=307.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_1,2,6-trihydroxyhexane [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC(CO)CCCCO)c1cc2c(s1)CCC2
INCHI=InChI=1S/C14H20O4S/c15-7-2-1-5-11(9-16)18-14(17)13-8-10-4-3-6-12(10)19-13/h8,11,15-16H,1-7,9H2
INCHIAUX=YZHCPIRLAPZAPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212532
SCANS=1049
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369.849762	20.635792
369.917999	21.808483
370.065857	14.015903
370.135254	12.311854
370.946594	13.227636
647.480713	17.639427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212533
PEPMASS=445.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H,5H,6H-cyclopenta [B]thiophene-2-carboxylic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cc2c(s1)CCC2)c1ccnc2ccccc12
INCHI=InChI=1S/C27H28N2O2S/c1-2-17-16-29-13-11-18(17)14-23(29)26(21-10-12-28-22-8-4-3-7-20(21)22)31-27(30)25-15-19-6-5-9-24(19)32-25/h2-4,7-8,10,12,15,17-18,23,26H,1,5-6,9,11,13-14,16H2/t17-,18-,23-,26-/m0/s1
INCHIAUX=GSNOHJWVPVFHLQ-IRJVVCLUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212533
SCANS=1050
123.026215	5445.82666
150.90329	90.28466
150.973755	40.679035
150.993011	152.777954
151.000259	42.999756
151.010864	150.178864
151.02182	225954.15625
151.035904	5294.666504
151.123169	38.563259
151.378464	365.583038
151.605911	24.245045
151.760727	16.443846
151.774536	32.371971
151.792587	45.8008
151.825775	18.434267
151.930954	35.799351
151.9814	103.807701
152.009857	27.94602
152.06279	42.084995
152.151062	20.851645
152.169174	42.972504
152.186707	56.202988
152.231171	19.556139
152.252487	50.715794
152.405624	13.564686
152.634506	13.641796
152.774704	15.144179
152.930862	45.603901
152.991257	37.926426
153.002426	33.709942
153.017303	1050.690674
153.157745	23.336542
153.338715	11.452179
153.48996	17.366522
257.06369	197.832367
317.076874	57.289246
317.085419	775.092102
318.088013	102.225304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212534
PEPMASS=341.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propiolic-acid_dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
INCHI=InChI=1S/C22H28O3/c1-4-20(24)25-15-9-11-21(2)14(13-15)5-6-16-17-7-8-19(23)22(17,3)12-10-18(16)21/h1,5,15-18H,6-13H2,2-3H3/t15-,16-,17-,18-,21-,22-/m0/s1
INCHIAUX=WYHSRQDFWFYVCU-CSOYKPOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212534
SCANS=1051
100.039223	4712.671875
110.060226	29.375704
128.071121	8205.542969
129.071884	10.149609
129.100647	3400.050293
129.104752	2278.240967
195.109146	30.224817
199.107574	29814.748047
341.212708	2029.584473
341.218689	107.617378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212535
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212535
SCANS=1052
107.084061	61.428715
122.060829	595.852051
124.038376	229.679688
128.050919	124.70015
130.064377	140.38298
133.076294	338.391327
134.096405	177.322266
143.070404	142.500259
153.066208	57.895626
166.123199	237.010239
167.046646	72.314377
167.071716	102.041718
210.121521	95.455841
224.14035	134.533783
251.102509	1640.09375
252.134491	498.22757
276.132294	541.298279
277.174988	181.876938
294.143036	2078.733887
295.166992	99.579346
295.179993	4506.214844
296.16156	1611.774658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212536
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212536
SCANS=1053
110.097397	418.717407
130.065704	467.492828
134.097626	109.041862
142.065002	303.94574
155.07225	112.592766
156.081406	286.007721
168.082214	304.285889
170.061157	99.245476
172.074112	83.759277
180.08197	293.218933
194.096817	93.041862
277.170227	530.446228
295.180023	14537.020508
295.216522	70.883926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212537
PEPMASS=377.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-pentenoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCC(=O)O[C@@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CC[N@]1C[C@@H]2C=C
INCHI=InChI=1S/C24H28N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h3-4,6-9,11,13,17-18,22,24H,1-2,5,10,12,14-16H2/t17-,18-,22-,24-/m0/s1
INCHIAUX=WEDJSCDURIWLRH-OVFSYLBISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212537
SCANS=1054
105.070808	82.989075
107.085876	70.41954
109.101791	49.49744
110.095253	38.636219
122.0961	67.658325
130.065903	208.540741
134.096664	206.991608
142.065414	177.525406
144.080292	196.927612
154.06488	132.983841
156.081314	285.060913
167.07309	48.102287
168.080902	323.213837
169.075882	116.130295
180.08046	188.204727
194.096146	19.110744
196.1129	36.85947
196.130493	13.297482
206.090378	26.449974
222.127655	25.505562
223.125305	64.47892
235.121872	24.931633
235.1315	28.812771
260.145508	27.981676
277.170319	1583.237915
278.18103	54.285698
295.181458	22.988068
377.201874	81.215141
377.222656	6131.753418
377.243469	113.82238
378.275208	21.120619
379.236938	32.376408
379.722595	18.481445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212538
PEPMASS=359.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylthiophene-2-carboxylic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1cc(-c2ccccc2)cs1)/C(=C\CC=O)OC
INCHI=InChI=1S/C19H18O5S/c1-22-16(9-6-10-20)17(23-2)12-24-19(21)18-11-15(13-25-18)14-7-4-3-5-8-14/h3-5,7-13H,6H2,1-2H3/b16-9+,17-12?
INCHIAUX=MLLGKBDVECYXNX-AQUQGUPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212538
SCANS=1055
187.020615	31.376877
358.996094	20.34059
359.092499	21562.943359
359.112854	314.014435
359.118835	27.107973
359.163788	11.857642
359.233002	17.261532
359.256073	23.897552
359.265228	12.361092
360.04483	10.102145
360.075317	31.018364
360.222626	15.81041
360.279663	18.39258
360.432434	31.107038
360.612762	23.927057
360.957336	17.506531
361.08374	59.784481
361.091156	773.715149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212539
PEPMASS=253.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212539
SCANS=1056
109.101669	130.0
121.06356	81.0
137.095703	103.0
149.023697	89.0
194.044388	61.0
281.003326	11.0
317.266937	11.0
331.889221	82.0
375.065887	2368.758301
375.194092	56.0
375.214417	264.0
375.244904	249.65625
376.296173	23.0
377.268097	337.0
377.304413	118.0
379.290894	43.0
615.545471	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212540
PEPMASS=309.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CN=C(SSC2=NC=C(C=C2)C(O)=O)C=C1
INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212540
SCANS=1057
108.998322	92.149078
110.006111	394.175293
110.018692	35.519272
110.991058	94.876434
111.022972	69.768066
111.03157	13392.616211
111.041512	222.628647
111.050179	40.871853
111.782684	12.537059
112.02887	31.022259
112.047714	27.799543
122.023277	288.410675
123.031059	576.563599
127.009018	721.751404
129.004211	48.518196
132.013092	19.248198
135.984512	29.354769
136.994232	73.115158
138.000931	114.122009
140.032761	85.072899
153.995804	57.726765
154.724884	15.336504
154.8181	12.341763
154.895599	17.861465
154.930786	20.0436
154.962067	16.390148
154.969727	12.817482
154.99321	56.137325
155.003586	37667.554688
155.018494	404.168823
155.027863	18.345074
155.095032	22.030258
155.918503	32.551247
156.116455	23.861231
156.138733	10.460576
156.192657	16.177773
156.342682	10.847833
156.579239	12.360733
156.999435	337.967377
185.96611	123.916153
186.021057	11.97767
186.974609	369.761169
186.981323	75.697876
186.989578	41.58577
219.021469	42.685875
220.01358	29.982836
230.008316	45.83696
230.015472	79.989006
231.022675	67.139793
232.030014	72.146317
232.08136	16.082224
265.010529	150.446045
275.011658	648.888672
276.030914	16.498713
290.990173	489.554291
290.99884	30.640215
307.387604	11.317082
308.015656	104.860611
308.934052	20.062613
308.984131	49.394157
308.999573	50066.738281
309.018311	287.384186
309.024536	55.872055
309.038483	14.809838
309.042847	11.225641
309.063965	22.507662
309.098724	10.555532
309.338348	21.751741
309.716919	37.016964
309.77771	20.359104
309.949127	15.686231
310.029327	25.331718
310.056244	18.594465
310.169342	34.597019
310.188782	10.622035
310.2052	15.964963
310.265808	17.763081
310.456726	14.518312
310.548065	13.816229
310.622498	20.257423
310.651093	17.3344
310.845673	15.714699
310.994629	772.361267
311.517792	21.618282
311.766724	13.801281
314.990845	10.319034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212541
PEPMASS=367.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(SSc2ccc(C(=O)OCCCO)cn2)nc1
INCHI=InChI=1S/C15H14N2O5S2/c18-6-1-7-22-15(21)11-3-5-13(17-9-11)24-23-12-4-2-10(8-16-12)14(19)20/h2-5,8-9,18H,1,6-7H2,(H,19,20)
INCHIAUX=MQKUMOWZLMLKFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212541
SCANS=1058
111.013878	52.628685
111.030907	322.487274
115.032104	150.590973
124.039429	57.246346
126.001694	98.90226
138.001358	174.962372
138.055542	65.384521
153.997086	24.307007
155.003799	3319.636475
155.013367	23.708145
155.019623	51.911484
169.042374	114.16362
170.027527	1261.044312
213.046585	140.557632
239.074478	49.99984
290.987396	199.046127
308.999298	1233.981201
309.005493	34.171951
309.016144	12.371547
309.022644	52.518326
310.992218	179.460709
332.070587	28.502598
366.056549	1007.403137
367.041565	6107.819336
367.067047	117.893951
367.083893	33.642811
367.13205	16.520334
367.276062	36.385365
369.238525	40.862514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212542
PEPMASS=381.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C16H16N2O5S2/c1-2-12(19)9-23-16(22)11-4-6-14(18-8-11)25-24-13-5-3-10(7-17-13)15(20)21/h3-8,12,19H,2,9H2,1H3,(H,20,21)
INCHIAUX=ZPZWOWOPKBXVBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212542
SCANS=1059
110.007111	94.26783
111.032135	408.342255
123.030724	149.167297
125.048447	537.68396
138.000931	807.922241
155.00383	3526.419189
156.02533	47.140827
157.002869	67.753983
168.01152	60.549156
169.019318	9554.522461
169.036636	152.680069
199.983643	63.984829
200.990906	179.853104
213.045502	557.430603
277.008453	62.259438
305.004639	808.973999
306.002289	126.798943
323.015808	3233.998535
349.032074	15.17998
381.023254	148.182083
381.057098	26356.511719
381.081146	22.953295
382.669495	27.043831
383.507294	37.063953
383.569733	18.471275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212543
PEPMASS=401.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(SSc2ccc(C(=O)Oc3ccc(O)cc3)cn2)nc1
INCHI=InChI=1S/C18H12N2O5S2/c21-13-3-5-14(6-4-13)25-18(24)12-2-8-16(20-10-12)27-26-15-7-1-11(9-19-15)17(22)23/h1-10,21H,(H,22,23)
INCHIAUX=UFDPOZLNLGTTHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212543
SCANS=1060
106.028999	48.007122
110.007652	140.505997
111.031349	241.517548
136.982605	11.089914
136.992126	80.713135
138.001129	6386.28418
138.014099	146.424301
139.996277	91.735992
155.003479	1750.776367
155.010803	38.181084
155.018875	43.827942
186.975876	159.368942
214.053238	29.144983
230.01355	64.492172
247.026917	81.962082
259.018097	45.25499
262.99292	23.248903
264.004944	263.679871
290.986938	250.372208
399.309692	26.856054
401.026428	12431.990234
401.115814	42.609493
401.17804	83.341377
403.018463	270.388031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212544
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212544
SCANS=1061
103.054909	76.297264
105.069946	884.644165
106.065163	519.887024
106.077705	113.883682
107.072319	206.877563
107.084999	479.362976
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109.091248	273.800507
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115.054863	459.683105
117.070915	181.799057
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119.086258	113.871223
120.080383	680.329224
122.095665	572.108154
123.099297	159.929016
124.111649	886.712708
128.049484	1540.167114
129.056931	476.55719
130.065567	6041.049805
130.079422	87.289604
132.080612	458.975952
134.096283	1638.974609
136.111938	905.311768
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139.134277	101.33493
142.065277	5080.169434
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146.061996	72.383652
146.09726	89.092453
148.110382	88.410446
154.065506	2412.017334
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156.045013	643.322266
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158.061508	295.117798
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166.065643	872.100098
166.082352	71.315384
166.12291	604.763916
167.073334	1850.300537
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168.080978	4496.838379
168.089813	129.186295
168.100433	79.825615
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170.060455	177.970535
170.07489	77.406326
170.096741	353.097565
171.091751	129.787323
171.099792	70.430565
172.075821	1210.177368
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180.08078	1585.51123
181.07753	371.013916
182.077316	83.070549
182.096848	420.548248
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183.093094	282.77124
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191.073135	126.99411
192.080063	155.713791
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194.094879	697.115845
195.087906	66.069519
195.093826	162.311249
196.076721	62.54821
196.111954	932.514526
197.106735	591.9552
204.081375	285.560852
205.087982	197.975632
206.095886	586.320557
207.092743	115.241287
207.102264	298.035034
208.11055	226.369553
209.106995	358.667542
209.119156	82.570473
210.116928	73.241241
212.104324	75.822685
218.091263	60.442516
218.098557	156.863647
219.098175	106.578979
219.106415	76.440575
220.102493	72.438118
220.109604	236.377533
221.108566	517.76886
222.115112	290.917877
222.126999	292.24823
223.122864	435.289612
224.125854	81.259491
224.143402	65.454956
232.112213	66.524826
234.127594	760.531433
236.145447	184.991791
246.12883	104.166679
248.142654	256.129028
249.13121	61.666374
266.155182	124.926804
277.169952	7001.783691
278.160461	64.195778
295.060486	72.030136
295.130157	60.304443
295.157104	174.193253
295.180878	134933.046875
295.201385	3071.295898
295.680389	86.110596
295.689117	214.254929
296.167053	72.950203
296.207397	98.598274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212545
PEPMASS=380.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C16H17N3O4S2/c1-16(2,17)9-23-15(22)11-4-6-13(19-8-11)25-24-12-5-3-10(7-18-12)14(20)21/h3-8H,9,17H2,1-2H3,(H,20,21)
INCHIAUX=KPGCPBZKJCYYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212545
SCANS=1062
136.993347	255.218964
155.004257	682.473389
155.019211	79.554466
166.050034	68.638351
181.018814	546.336182
262.994507	240.182358
290.988953	2121.356689
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308.999329	233.747559
330.102448	113.436058
335.015137	720.250916
335.025604	143.139801
397.051819	140.25737
467.091614	72.143349
485.105255	20194.234375
485.131256	333.405762
485.172943	32.916054
485.275391	35.119202
486.735748	32.17614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212546
PEPMASS=507.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_tetraethylene glycol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(SSc2ccc(C(=O)OCCOCCOCCOCCO)cn2)nc1
INCHI=InChI=1S/C20H24N2O8S2/c23-5-6-27-7-8-28-9-10-29-11-12-30-20(26)16-2-4-18(22-14-16)32-31-17-3-1-15(13-21-17)19(24)25/h1-4,13-14,23H,5-12H2,(H,24,25)
INCHIAUX=SMSOBINPMHDGMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212546
SCANS=1063
102.128433	15.866452
111.014137	140.434448
111.030968	545.438599
123.032722	27.842674
124.039261	63.723209
138.001358	59.593719
152.005569	35.399532
154.995514	93.866333
155.003632	9011.487305
155.013382	93.498627
155.018021	94.77404
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155.385864	13.630821
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169.018936	82.059357
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186.97789	81.728462
218.043533	25.324654
265.011902	30.731897
275.013062	149.829315
290.990967	33.260754
305.004272	83.381203
308.999573	12398.44043
309.01358	25.068882
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309.030273	63.804913
310.991333	86.450676
310.996185	361.95697
311.044128	12.375606
323.016266	12.934519
380.04538	39.955929
380.89682	37.397518
381.057709	9894.78418
381.084106	42.688942
382.089569	39.315926
383.053192	303.956451
383.057739	324.673767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212547
PEPMASS=293.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212547
SCANS=1064
114.000481	112.345757
126.000191	465.748505
136.038239	125.909958
138.002029	121.24015
141.998032	126.7481
170.027237	3541.668701
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199.028915	198.189423
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333.049774	172.389359
333.056366	240.347412
339.012146	119.647507
367.04245	3530.218994
367.058899	74.596008
367.241577	72.266006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212548
PEPMASS=253.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212548
SCANS=1065
107.990761	79.0
136.036743	127.0
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137.049805	99.0
138.007568	104.0
139.077927	78.0
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244.02858	56.0
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457.052643	4923.647949
457.078278	179.600006
458.386078	90.0
458.412994	26.0
459.067963	111.0
460.510345	22.0
492.883331	49.0
546.918701	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212549
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212549
SCANS=1066
110.006233	196.373764
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130.105408	18.026051
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473.227356	63.201969
473.30777	17.607962
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475.425201	17.593185
475.650787	16.373974
475.818512	18.629997
476.127045	28.045279
476.650574	13.405588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212550
PEPMASS=473.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C21H16N2O7S2/c1-28-15-7-12(11-24)8-16(29-2)19(15)30-21(27)14-4-6-18(23-10-14)32-31-17-5-3-13(9-22-17)20(25)26/h3-11H,1-2H3,(H,25,26)
INCHIAUX=STJIZGKMHXADCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212550
SCANS=1067
110.006409	150.34346
111.013733	578.53064
111.020378	35.74379
111.031471	1761.320312
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124.056702	67.304016
127.008209	81.903984
138.000916	193.400528
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154.917099	36.754295
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155.003342	35555.429688
155.01683	295.634796
155.02655	35.2999
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155.90979	17.545904
155.986282	15.649188
155.997421	47.98209
156.186508	11.174933
156.20903	11.077485
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156.862778	15.742949
156.999008	615.012634
169.020874	37.777184
185.968109	160.694138
186.975494	458.252686
186.9841	41.312847
192.102112	38.151581
225.08075	184.240723
225.0923	12.972568
230.015762	64.249229
231.022751	62.990692
232.029587	51.814102
262.99295	135.074936
265.011078	54.636581
274.981415	19.357128
275.011993	526.132385
290.986969	232.013229
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308.013855	45.91634
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309.010864	295.194153
309.022491	113.81723
309.025879	59.37458
309.325928	28.750505
309.552704	16.284389
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310.021027	19.873821
310.231232	11.625497
310.315643	13.472822
378.096191	55.01659
378.538635	10.737727
378.735779	22.08066
378.860016	12.108059
378.940643	24.854994
379.078156	50958.414062
379.101257	427.334198
379.158356	38.107471
379.281952	111.707581
379.449799	24.460884
379.655884	17.222927
380.017517	13.448824
380.283997	12.970638
380.308502	12.154743
380.424835	27.63208
380.496307	10.713875
380.580994	23.771132
380.610199	15.217497
380.634705	15.1209
380.902557	19.47588
381.037445	29.980724
381.19101	12.770099
381.565918	22.156
382.159149	13.930475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212551
PEPMASS=399.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)c2ccc(SSc3ccc(C(=O)O)cn3)nc2)cc1
INCHI=InChI=1S/C19H14N2O4S2/c1-12-2-6-15(7-3-12)25-19(24)14-5-9-17(21-11-14)27-26-16-8-4-13(10-20-16)18(22)23/h2-11H,1H3,(H,22,23)
INCHIAUX=WSOKJHJUHAWSJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212551
SCANS=1068
110.006424	149.444916
111.013206	38.399506
111.032639	982.43457
122.02404	172.762482
125.047798	937.244202
127.007568	176.811432
136.038956	262.453125
136.992874	269.428986
138.001328	2098.561035
138.055511	158.023438
155.003769	12782.412109
155.026642	127.770996
156.999115	375.541443
169.01947	17968.107422
169.033752	192.413223
171.014328	580.559265
183.034744	876.840393
183.049225	108.065483
186.971924	126.096924
186.977203	103.032524
197.049561	93.467613
200.986832	82.547272
262.996307	76.230713
289.02655	156.657135
290.024933	137.128647
290.038086	112.192039
290.991119	223.477982
305.006592	47.684341
308.999329	218.628311
323.015869	33122.3125
323.032928	143.488693
324.04364	66.892265
324.998047	41.715023
325.228943	29.773211
326.281921	33.318226
337.031891	1401.469727
365.02301	115.27578
365.062469	34096.457031
365.086395	279.667206
365.167755	33.83065
365.18576	39.464439
365.234863	109.313545
366.272369	90.825325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212552
PEPMASS=365.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C16H16N2O4S2/c1-16(2,3)22-15(21)11-5-7-13(18-9-11)24-23-12-6-4-10(8-17-12)14(19)20/h4-9H,1-3H3,(H,19,20)
INCHIAUX=WFKRINGKXBWUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212552
SCANS=1069
108.998497	431.496826
110.006355	1615.494751
111.014229	3052.134033
111.031517	15296.856445
111.041313	231.980591
122.024666	854.907654
123.030502	1400.436035
124.039749	5200.747559
125.047287	15446.171875
127.008942	819.784302
135.985291	1554.176147
136.039124	3334.784912
136.992767	1340.668213
137.046158	1076.531982
138.001068	28165.630859
138.055099	2225.128662
140.033447	575.88678
141.977127	1164.397949
154.044968	198.369522
154.990753	439.567841
155.003525	243204.984375
155.018341	2286.514404
155.033722	201.486084
156.018356	1579.619141
157.001007	4090.484863
157.00798	263.982727
168.011169	1526.487061
168.845276	428.985565
168.883774	399.855255
168.982498	468.354797
169.008698	1286.297607
169.019394	500694.59375
169.034622	7876.342285
169.050552	226.601181
169.405396	190.519302
170.746613	288.733093
170.828003	249.310867
171.015488	9455.984375
185.967804	1032.221313
186.974548	4648.517578
187.980408	584.774475
199.983047	2251.710693
200.990952	9473.098633
213.063385	442.91391
219.007523	386.566132
225.082474	5622.664551
227.07811	670.82605
230.014938	1248.018799
258.057281	463.732025
262.994934	1836.28833
277.011169	1107.437256
279.025635	256.133392
289.027924	7751.825684
290.988403	7069.713867
291.020782	604.149048
305.002533	3151.709717
322.999298	532.905579
323.015747	447620.25
323.037079	5661.352539
324.002136	542.211853
324.031158	3018.563477
324.046661	746.292969
324.248505	375.53421
324.602234	233.652771
325.022339	556.811279
325.033661	657.196411
325.655518	354.297211
361.067749	367.606445
392.560577	231.617615
392.615875	361.444916
392.658966	461.332489
392.813782	193.866791
392.937439	751.407166
392.954987	506.119659
393.014313	234.905457
393.035797	240.714752
393.047089	645.670532
393.066406	1902.39563
393.073273	211.932983
393.093994	1274301.625
393.117432	49447.417969
393.145721	191.003418
393.263397	215.611221
393.282745	401.515106
393.385284	506.134644
393.56012	223.501648
393.649384	215.411743
393.682037	3351.760498
393.891541	221.776459
394.120514	456.401886
394.136383	271.11026
394.177185	329.749756
394.2836	329.616669
394.347168	238.142578
394.391602	272.972717
394.46698	230.333267
394.574554	626.492737
394.670898	219.667282
394.689545	550.016907
394.719238	217.83551
394.882843	201.278793
395.125763	1360.910156
395.210419	498.933868
395.269073	354.800323
395.381195	379.037354
395.834717	216.432251
395.899597	279.877686
396.09317	643.851868
396.197327	339.55957
396.50769	323.90744
396.697601	199.60968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212553
PEPMASS=413.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1
INCHI=InChI=1S/C20H16N2O4S2/c1-2-13-5-3-4-6-16(13)26-20(25)15-8-10-18(22-12-15)28-27-17-9-7-14(11-21-17)19(23)24/h3-12H,2H2,1H3,(H,23,24)
INCHIAUX=LKCAHGHBXINFIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212553
SCANS=1070
108.996857	195.162598
111.012817	397.795288
111.031494	759.842407
122.02256	140.187332
124.039223	487.110413
125.047745	1416.702393
136.039169	449.458099
136.99231	261.540314
137.051208	155.277802
138.000702	2094.852051
138.054581	387.364014
155.003784	27169.621094
155.018326	252.229431
155.025223	143.316925
156.99939	515.016357
168.014084	105.776237
168.957794	140.914627
169.002853	163.052673
169.011093	117.869972
169.01944	54438.679688
169.035782	895.348022
169.588104	38.838886
169.804932	19.309063
169.985825	62.011131
170.014053	397.5177
170.249435	35.886959
170.800598	13.113716
170.902939	73.254723
171.015427	921.3573
183.035873	530.169617
185.967514	204.75737
186.974152	441.093842
199.984543	228.075241
200.991058	374.310181
225.997818	199.773697
238.086472	97.032784
239.091873	146.522491
262.99292	150.560425
277.009186	165.101883
289.027557	634.283936
290.032562	245.350693
290.989075	537.656006
305.007904	457.789673
308.998718	168.912781
309.004883	426.116516
322.937225	40.957573
322.96637	175.743546
322.985138	77.875771
323.015564	128501.046875
323.037231	1546.222046
323.052612	24.798872
323.936798	47.700649
323.976715	25.608858
324.03125	419.065002
324.14917	51.294735
324.186523	19.684023
324.347839	55.38834
324.389587	15.070922
324.447357	142.994324
324.743256	37.896694
325.172394	65.022949
325.352051	11.069952
326.249512	22.765642
337.031525	1964.224609
379.07782	203.894379
406.903015	11.116341
407.059326	11.181589
407.078949	151.891617
407.109558	98625.109375
407.131348	738.377808
407.149353	21.98488
407.202759	80.17849
408.05603	44.097221
408.075775	77.77462
408.162476	55.692146
408.32547	38.790012
408.403992	26.378105
408.707855	74.94532
408.721161	70.374176
408.847137	75.488892
409.248199	66.355698
409.42395	30.28544
409.697479	66.652191
410.827972	53.898922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212554
PEPMASS=393.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)c1ccc(SSc2ccc(C(=O)O)cn2)nc1)C(C)C
INCHI=InChI=1S/C18H20N2O4S2/c1-4-14(11(2)3)24-18(23)13-6-8-16(20-10-13)26-25-15-7-5-12(9-19-15)17(21)22/h5-11,14H,4H2,1-3H3,(H,21,22)
INCHIAUX=OCVDELITVVDTID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212554
SCANS=1071
110.004776	42.023731
111.014328	195.193039
111.031906	295.308777
124.038811	230.036987
125.046944	423.869232
127.060036	21.561668
137.04245	51.097294
137.048981	110.440765
138.00029	902.742126
138.057816	161.941299
155.003418	9618.750977
155.016846	183.155899
157.000046	145.71106
160.91156	23.672186
168.013367	67.165596
169.008011	121.94075
169.019333	20238.734375
169.033813	628.163574
170.210571	21.358116
171.015656	244.92218
183.035034	372.982971
185.967911	70.747078
186.975891	115.616722
199.980865	103.831657
200.990051	275.2229
221.190781	31.629602
230.017136	75.529152
262.997101	76.694283
289.029572	273.704071
305.005646	446.43338
312.900909	20.703053
322.785553	28.084515
322.98465	75.15583
323.01535	50311.398438
323.034546	351.423523
323.315552	173.492111
324.154388	82.287689
324.999512	315.546692
325.010315	2890.477295
325.104248	27.02104
337.031982	374.828033
433.322815	222.762695
435.117828	73.424171
435.140411	52291.742188
435.164673	351.359039
435.307281	12.943216
435.359131	196.178986
435.795654	34.930603
436.1698	393.372833
436.3862	56.571213
436.634155	35.495262
436.996643	25.897291
437.155304	51.83778
437.436707	21.954681
437.517426	12.131863
437.776123	52.827599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212555
PEPMASS=447.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-dithiodinicatinic-acid_L(-)-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(C)C)C(OC(=O)c2ccc(SSc3ccc(C(=O)O)cn3)nc2)C1
INCHI=InChI=1S/C22H26N2O4S2/c1-13(2)17-7-4-14(3)10-18(17)28-22(27)16-6-9-20(24-12-16)30-29-19-8-5-15(11-23-19)21(25)26/h5-6,8-9,11-14,17-18H,4,7,10H2,1-3H3,(H,25,26)
INCHIAUX=SGNGKBURMVCAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212555
SCANS=1072
125.027374	130.385025
125.048904	170.166763
137.9991	581.273804
155.003159	8943.761719
155.01326	235.969437
156.997009	81.978539
169.019211	19962.230469
169.029358	234.687592
289.026611	316.367004
290.991699	89.925812
323.015808	64431.214844
323.052948	70.550575
325.175842	31.065603
325.256348	49.93869
337.029572	146.205399
449.156708	62771.144531
449.179169	829.288696
450.437286	58.777435
525.822693	10.427958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212556
PEPMASS=462.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-aminosalicylic-acid_behenyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(N)ccc1O
INCHI=InChI=1S/C29H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33-29(32)27-25-26(30)22-23-28(27)31/h22-23,25,31H,2-21,24,30H2,1H3
INCHIAUX=YEWJNVLVVSBIQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212556
SCANS=1073
108.044815	1595.718018
128.087601	29.948071
136.039413	27635.277344
136.052261	267.710815
136.058655	55.30471
136.790604	13.620288
137.033249	49.291218
137.979477	22.860994
154.050079	9678.164062
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155.046051	34.463379
461.363068	34.491447
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462.394592	52987.238281
462.416931	475.024323
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462.456665	21.140211
462.71347	24.155516
462.978027	17.694746
463.03418	22.380219
463.196716	22.650896
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464.004913	48.639206
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464.15918	16.157526
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464.72583	19.660641
464.905273	25.623503
465.764526	13.811161
465.844299	27.75017
466.425018	34.795536
466.608124	30.154858
467.575836	13.968756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212557
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212557
SCANS=1074
108.031502	36.110783
108.04464	5451.925781
108.060349	35.186012
135.951462	56.715088
136.039139	22711.064453
136.056168	440.258759
137.037155	75.257095
154.050095	15868.350586
154.058929	268.429413
154.066803	34.508213
292.190887	1217.074951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212558
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212558
SCANS=1075
130.065369	8192.917969
159.067993	6620.459961
159.091843	3909.858643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212560
PEPMASS=243.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-phenylpropionic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccccc1)Oc1ccc(O)cc1
INCHI=InChI=1S/C15H14O3/c16-13-7-9-14(10-8-13)18-15(17)11-6-12-4-2-1-3-5-12/h1-5,7-10,16H,6,11H2
INCHIAUX=ONUUUNFAOSRJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212560
SCANS=1077
141.070953	358.162964
152.061035	1104.36853
165.069931	1560.535889
167.085327	229.60878
168.056717	489.302399
169.059921	130.070526
169.066025	2412.843994
184.089859	487.224457
196.048157	43.208088
199.113327	89.687576
211.075897	1153.585205
212.075653	116.635086
243.100952	98.157555
333.240845	187.631287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212561
PEPMASS=427.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-phenylpropionic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CCc1ccccc1)c1ccnc2ccccc12
INCHI=InChI=1S/C28H30N2O2/c1-2-21-19-30-17-15-22(21)18-26(30)28(24-14-16-29-25-11-7-6-10-23(24)25)32-27(31)13-12-20-8-4-3-5-9-20/h2-11,14,16,21-22,26,28H,1,12-13,15,17-19H2/t21-,22-,26-,28-/m0/s1
INCHIAUX=ZRGHDRJFKKHNKE-FHDYXXQDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212561
SCANS=1078
102.127365	31.229624
105.069977	1640.15564
106.0653	117.332535
107.08567	283.201233
108.0811	455.448425
109.101242	40.684128
110.09655	353.531891
110.102852	38.11607
117.070404	81.529037
120.082458	81.82135
122.096024	267.087219
122.105644	55.138161
124.112099	153.732681
130.065155	811.187256
130.072281	46.10936
131.063843	37.476269
132.080276	81.265785
134.096802	914.87561
134.106277	37.362343
135.096802	28.709776
136.112427	130.48967
137.118408	59.203876
142.065613	380.718445
143.073776	329.666046
144.069473	14.307389
144.080444	440.74707
146.095413	18.041983
148.110565	23.993896
154.065628	676.063232
156.081039	1142.079102
156.085938	14.023656
158.060562	40.329353
159.068008	50.473183
166.064896	205.380402
166.122604	131.571426
168.080643	1000.337769
169.075333	293.85437
169.087967	213.998047
172.074249	34.694462
180.08017	423.210693
182.095856	47.537998
183.091492	290.891357
189.024841	17.803926
192.08139	41.548389
193.089203	20.445169
194.095764	88.853844
195.041473	26.052702
195.099579	48.077969
196.111694	459.102661
197.106247	252.596252
197.128143	16.403107
204.083069	30.79031
206.096695	75.948822
207.099243	67.14769
208.100464	29.91391
208.112579	105.288269
209.108902	47.921009
209.114716	91.079681
218.095825	87.802162
219.104767	59.47826
220.110779	38.131599
222.114594	71.91864
222.126038	30.976545
223.123611	169.77774
223.127563	40.929047
232.11554	34.402626
234.12735	355.309479
246.126678	79.459602
248.142059	92.192284
249.143936	59.660912
277.16983	4064.232178
277.18158	72.615662
277.196899	33.094589
295.180023	213.980072
388.044647	30.061794
426.960632	20.04693
427.111298	18.333006
427.216339	96.97776
427.238007	34453.726562
427.263367	326.995148
427.281433	27.884962
427.295563	14.504282
427.830597	24.392529
428.280579	52.565086
428.326111	20.501213
428.574768	13.243975
428.821899	20.705408
428.935883	17.905298
429.225281	16.763329
429.296417	42.581486
429.49057	10.272417
429.542633	14.074793
429.734528	13.522387
429.756561	14.647335
430.441528	14.952547
430.692444	15.15054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212562
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212562
SCANS=1079
105.070473	248.439835
107.048965	121.946899
107.085358	427.290802
109.101837	50.248425
115.054192	55.953014
116.060799	56.46244
117.998009	113.769485
119.085129	83.168877
121.064735	159.685745
127.057518	44.656445
131.052139	73.749352
131.086441	190.939758
133.064774	3289.162354
133.073029	43.313438
133.102417	42.939819
141.068497	167.713669
144.057037	551.002502
145.06424	626.03479
145.596359	21.243416
147.08078	84.365837
157.065033	2737.942139
159.080887	2671.70166
159.113831	29.175484
167.084244	64.477562
169.08046	80.840889
173.09845	135.238373
179.084351	57.056248
181.064346	60.122337
182.075943	75.907173
185.096436	126.416946
197.095566	693.371094
201.129639	363.292816
211.110016	67.760063
213.125931	469.099884
226.120834	83.801628
253.158981	3047.370117
253.170517	145.56662
271.170441	1057.384155
271.17807	39.743217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212563
PEPMASS=305.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_2,3-pinanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CC(O)C(C)(OC(=O)c3ccc(N)c(N)c3)C1C2
INCHI=InChI=1S/C17H24N2O3/c1-16(2)10-7-13(16)17(3,14(20)8-10)22-15(21)9-4-5-11(18)12(19)6-9/h4-6,10,13-14,20H,7-8,18-19H2,1-3H3
INCHIAUX=LRDLQHBDVMWLBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212563
SCANS=1080
175.04924	129.358688
273.15918	854.773926
305.186005	2295.190186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212564
PEPMASS=291.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_L-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(N)c(N)c1
INCHI=InChI=1S/C17H26N2O2/c1-10(2)13-6-4-11(3)8-16(13)21-17(20)12-5-7-14(18)15(19)9-12/h5,7,9-11,13,16H,4,6,8,18-19H2,1-3H3/t11-,13+,16-/m1/s1
INCHIAUX=JJUDVLWJSKHBEK-PVXIVEMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212564
SCANS=1081
107.061432	295.607056
109.076012	495.419403
135.055481	1296.057129
153.066757	1168.230957
291.192535	253.778168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212565
PEPMASS=205.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_3-butyn-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC(C)OC(=O)c1ccc(N)c(N)c1
INCHI=InChI=1S/C11H12N2O2/c1-3-7(2)15-11(14)8-4-5-9(12)10(13)6-8/h1,4-7H,12-13H2,2H3
INCHIAUX=QUKJBOIZKPSCCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212565
SCANS=1082
175.051605	551.143005
176.05748	2184.637451
176.066345	38.179432
189.066467	1254.836914
189.075806	90.62513
203.081299	477.519897
287.174713	2578.251465
305.185852	10809.474609
306.218933	598.756714
307.07724	136.447479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212566
PEPMASS=185.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212566
SCANS=1083
102.596962	101.0
104.036919	71.0
105.07119	116.0
106.052246	267.0
106.062698	280.0
106.698578	95.0
107.060341	1614.310547
108.045929	236.0
108.534775	49.0
109.047409	153.0
109.065559	105.0
109.076248	6382.84375
109.085686	292.0
109.098366	108.0
109.108208	96.0
109.413567	52.0
110.060097	785.707336
110.849159	45.0
111.118858	111.0
118.065765	249.0
119.032944	94.0
119.058647	101.0
120.044586	419.0
120.06501	52.0
120.070168	246.0
121.075684	1433.0
121.0877	134.0
122.059196	118.0
123.055481	100.0
123.062447	135.0
124.038734	243.0
124.063141	1059.0
130.065826	91.0
131.072617	98.0
132.081345	236.0
134.085815	344.0
135.055832	4667.049805
135.078384	147.0
136.043457	164.0
136.067719	241.0
136.075043	85.0
136.535294	94.0
137.070251	517.0
138.055756	707.743591
138.062759	124.0
138.629883	53.0
142.124466	94.0
145.066071	135.0
147.055984	218.0
148.041611	114.0
150.056854	89.0
151.047379	111.0
151.053162	75.0
151.849503	101.0
151.975327	135.0
152.058228	10070.0
152.074982	320.22052
153.065689	10926.50293
153.789093	52.0
154.079437	98.0
154.301773	67.0
154.329086	45.0
161.108002	85.0
163.053513	149.0
164.073914	96.0
165.066605	5289.192383
165.079315	151.0
166.063522	87.0
176.15387	98.0
177.139145	83.0
179.08429	117.0
180.769669	123.0
185.071045	196.0
185.601303	101.0
191.156219	84.0
202.156555	55.0
206.929688	83.0
207.11499	116.0
211.918518	196.0
212.302811	101.0
217.117188	155.0
217.16925	1417.314209
218.403473	65.0
219.185364	828.0
219.242188	59.0
232.015747	105.0
234.171417	219.0
235.180405	2800.004395
235.647018	79.0
237.196472	714.46051
245.163254	581.0
263.175476	59725.0
263.194275	543.0
263.451416	74.0
263.494751	77.0
264.265259	59.0
264.316315	58.0
264.344421	49.0
264.75058	47.0
265.072662	123.0
265.44931	43.0
265.906921	44.0
280.179474	63.0
280.847626	49.0
281.126709	107.0
281.186218	2903.907471
284.798981	56.0
497.909973	111.0
710.437988	101.0
820.225159	196.0
877.638123	196.0
882.203796	101.0
887.473694	196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212567
PEPMASS=263.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_2,5-dimethyl-2,5-hexanediol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)CCC(C)(C)OC(=O)c1ccc(N)c(N)c1
INCHI=InChI=1S/C15H24N2O3/c1-14(2,19)7-8-15(3,4)20-13(18)10-5-6-11(16)12(17)9-10/h5-6,9,19H,7-8,16-17H2,1-4H3
INCHIAUX=NKHROVMEWXCQOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212567
SCANS=1084
119.060364	218.0
147.021011	12.0
148.121887	104.0
154.003418	89.0
154.009262	118.0
163.049545	754.0
172.737396	12.0
176.057999	143.0
184.14917	13.0
200.285126	12.0
206.103607	169.0
246.544769	13.0
250.764877	13.0
255.078491	126.0
260.112366	120.0
289.950806	12.0
303.881958	13.0
304.172241	85.0
304.246185	146.0
305.085052	100.0
305.101532	130.0
305.13446	117.0
305.18576	2535.0
305.219513	18.0
306.373016	13.0
307.881378	30.0
326.860748	13.0
389.048828	12.0
421.546631	13.0
616.293335	13.0
621.309814	12.0
632.872803	12.0
642.980286	12.0
663.127991	13.0
727.370544	12.0
764.962646	13.0
779.627869	12.0
832.378662	13.0
839.680908	13.0
901.433716	12.0
974.651794	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212568
PEPMASS=281.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_2,5-dimethyl-2,5-hexanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)CCC(C)(C)OC(=O)c1ccc(N)c(N)c1
INCHI=InChI=1S/C15H24N2O3/c1-14(2,19)7-8-15(3,4)20-13(18)10-5-6-11(16)12(17)9-10/h5-6,9,19H,7-8,16-17H2,1-4H3
INCHIAUX=NKHROVMEWXCQOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212568
SCANS=1085
117.044762	5958.248047
117.053566	139.034027
118.059937	63.231964
119.062073	31.864954
135.05571	1193.599243
143.062195	71.039284
145.039703	34070.371094
145.050507	2131.679688
145.061584	57.244801
145.258072	29.309275
145.38707	46.066616
145.858734	12.363593
161.069199	87.086243
163.050812	231.898819
174.04155	48.907822
187.0504	170.104507
188.055023	49.723522
213.064163	56.36462
279.232819	51.268593
297.086487	1109.553101
297.098572	78.456291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212569
PEPMASS=277.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_1,9-nonanediol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)OCCCCCCCCCO)cc1N
INCHI=InChI=1S/C16H26N2O3/c17-14-9-8-13(12-15(14)18)16(20)21-11-7-5-3-1-2-4-6-10-19/h8-9,12,19H,1-7,10-11,17-18H2
INCHIAUX=JNQRJFDEBLQFQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212569
SCANS=1086
106.029213	163.011002
106.064491	77.457611
107.036713	534.260132
107.059982	2074.435547
107.06778	956.126404
108.045319	5212.408691
108.06839	8378.338867
108.075218	141.553146
108.086906	59.104427
109.078133	1497.403564
109.101204	4376.874023
109.416206	419.295135
118.028976	277.933899
119.073151	123.068314
134.095001	22.589348
135.055435	2846.481934
136.039352	1002.202087
152.057938	718.602356
153.065674	16084.643555
154.061951	89.881332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212570
PEPMASS=319.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-diaminobenzoic-acid_7-hydroxycoumarine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1N
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274.43869	63.336113
693.593079	27.499914
821.503113	33.988285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212571
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016212571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212572
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=STNKUNIHIQAUHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212572
SCANS=1089
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354.994751	194.456589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212573
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212573
SCANS=1090
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212574
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016212574
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212575
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212575
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180.113602	1031.955811
180.534241	16.1266
180.688385	14.854921
234.57048	53.145893
395.606476	94.517815
478.134216	183.701645
661.914856	182.084106
1020.946533	124.358986
1101.755493	110.251144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212576
PEPMASS=185.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212576
SCANS=1093
105.045876	213.435104
106.975792	241.474686
107.049065	141752.109375
107.060875	2806.493896
119.049149	38488.496094
135.044922	8699.233398
163.039139	94981.929688
164.054916	3002.182617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212577
PEPMASS=278.952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-iodovanillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(I)c1O
INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212577
SCANS=1094
105.034912	2006.759644
106.041626	6567.066895
107.011757	175.536362
107.045204	42.955101
108.021011	248.087509
108.738083	17.518984
109.014771	46.235748
109.028671	102647.375
109.041328	1669.356079
109.629883	16.771875
109.753036	18.788248
109.880875	15.565368
109.927452	17.994081
110.024704	18.223532
110.242439	13.874587
110.407463	16.871754
111.043739	57.351643
119.013451	49.836094
122.03476	77.493683
123.043457	2295.279541
124.025848	20.787691
124.052185	116254.773438
124.06163	2025.235229
124.066452	54.446369
124.071747	54.385571
124.598907	27.047827
124.688454	28.119591
124.722488	23.630499
124.758415	517.552856
124.81617	18.389526
124.962334	227.575104
125.102089	21.852131
125.235191	15.226041
125.298401	34.133057
125.32225	16.43545
125.554268	23.886698
126.46492	21.312944
133.029388	38.502983
134.036331	82.117096
136.014786	64.424278
137.023621	219.587158
151.039551	13767.058594
151.048035	2522.906006
152.059631	52.900558
153.066391	19.525826
190.934525	919.942078
206.931198	36.391472
234.923187	42.268284
235.921326	32.551052
235.932755	4111.861816
235.947433	57.844784
236.934082	49.605469
250.953247	87.563789
250.957748	328.508636
251.959732	52.001228
278.951599	9797.070312
279.90979	137.573868
336.989838	115.758888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212578
PEPMASS=392.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)CCCCCCCCCCCCC(=O)O)nc1
INCHI=InChI=1S/C23H37NO4/c1-2-20-15-16-21(24-19-20)17-18-28-23(27)14-12-10-8-6-4-3-5-7-9-11-13-22(25)26/h15-16,19H,2-14,17-18H2,1H3,(H,25,26)
INCHIAUX=QNNUAMVQIBWCTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212578
SCANS=1095
101.059891	196.316238
101.067497	48.911991
101.096214	40.324539
104.050278	29.399462
105.069893	69.291275
106.065414	255.062576
107.069038	30.710203
107.085625	859.818481
107.094154	29.091349
109.064827	49.9744
109.101349	848.446777
111.080727	729.930786
111.116745	599.103455
111.124382	44.947392
112.119934	78.692734
115.074905	132.355148
115.112503	31.972927
117.070702	71.611267
118.064346	67.777786
119.073288	2231.092285
119.079758	102.772675
119.086021	164.953323
120.070267	28.512711
121.101372	1499.550659
123.081177	104.501793
123.116531	94.340721
123.127289	34.030628
125.096802	624.350769
125.132431	46.87669
126.099068	59.761688
129.091446	110.987823
131.085815	73.498634
133.100189	48.42569
133.81308	42.834545
133.99733	28.37129
134.042068	46.067932
134.066559	82.528748
134.074051	62.452332
134.086029	133.785828
134.096725	101381.507812
134.110474	1571.247559
134.121613	44.520496
134.433304	77.128387
134.439911	55.669922
135.077026	35.534966
135.092911	101.319435
137.09668	51.452553
137.132446	51.32486
139.111557	545.890015
139.119415	44.305332
140.115662	67.462418
145.101105	107.769447
147.118057	32.934528
149.132126	89.246056
151.147675	85.587624
151.974426	33.377789
152.023895	56.672752
152.030807	43.106014
152.062973	93.562683
152.074066	29.239334
152.080124	80.041969
152.091583	36.732189
152.0979	111.360245
152.107208	79375.796875
152.117661	53.577644
152.121674	1073.868164
152.131165	35.394638
152.463776	33.856564
153.102386	321.8862
153.12941	179.043793
153.137207	34.54015
153.164871	46.620087
154.10614	42.969719
159.116348	49.933899
161.133194	57.105896
163.148193	74.966438
177.164413	725.203308
187.149734	141.816147
188.15094	63.452316
195.174942	171.154938
205.160172	60.251347
223.169174	56.240936
241.179718	148.395187
241.184708	29.937017
242.182404	46.859463
259.194855	30.298164
374.268677	1778.769531
392.12207	32.066544
392.151825	28.473442
392.171936	32.11171
392.178101	27.930601
392.2052	69.553108
392.220276	70.721344
392.24585	58.594372
392.253571	165.185333
392.280151	134674.9375
392.303223	3356.690918
392.441101	34.116692
392.584808	33.571415
392.630737	27.531935
392.866577	125.183479
393.241272	30.044851
393.25174	33.281101
393.26123	101.780914
393.303345	101.79969
393.325806	27.848845
393.466553	36.013092
393.583313	37.497948
393.684448	31.451527
393.752472	31.946783
394.182861	30.083881
394.327637	35.992729
395.155212	31.147491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212579
PEPMASS=185.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212579
SCANS=1096
100.033875	28.270294
101.039383	108.130722
107.028412	174.207016
107.049164	126968.796875
107.057739	8563.677734
107.687363	802.903809
107.731491	12.629054
108.55864	24.531515
119.049011	31244.855469
135.044403	8314.926758
163.028503	1495.870605
163.038269	77610.640625
163.055237	117.328705
164.048004	2565.58252
164.055603	2837.334473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212580
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212580
SCANS=1097
102.093269	741.0
107.085289	86.0
115.122986	143.0
121.103477	144.0
139.955414	12.0
180.103302	119.0
252.908539	13.0
269.022705	126.0
271.27887	96.0
277.63269	13.0
299.636749	13.0
319.699402	12.0
324.250793	132.0
325.079956	12.0
341.264648	48.0
342.264343	2246.963379
342.336121	127.0
342.423279	51.0
343.271088	119.0
344.073151	41.0
444.023987	13.0
496.396545	13.0
570.587219	13.0
644.222961	13.0
712.852295	13.0
833.212585	12.0
874.565308	153.0
888.353577	13.0
1084.370972	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212581
PEPMASS=284.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_ethanolamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCOC(=O)CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C16H31NO4/c17-13-14-21-16(20)12-10-8-6-4-2-1-3-5-7-9-11-15(18)19/h1-14,17H2,(H,18,19)
INCHIAUX=XIPMVWHKGNPJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212581
SCANS=1098
152.997498	232.927109
189.036636	91.450943
215.05127	82.478973
265.087921	176.322388
281.172668	1574.577515
293.101746	131.627548
295.099152	784.937927
295.117798	34.568684
313.110626	501.672821
331.118866	88.288345
352.209259	49470.605469
352.239014	199.517609
353.228943	1125.230835
353.250183	95.495796
353.575531	54.504204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212582
PEPMASS=364.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_(S)-pyrrolodine-2-ylmethanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCCCCCCC(=O)OCC1CCCN1
INCHI=InChI=1S/C19H35NO4/c21-18(22)13-9-7-5-3-1-2-4-6-8-10-14-19(23)24-16-17-12-11-15-20-17/h17,20H,1-16H2,(H,21,22)
INCHIAUX=WMTPFSSLMWIKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212582
SCANS=1099
121.125946	27.0
124.112015	83.0
124.119011	75.0
130.098267	103.0
137.106827	128.0
138.127548	31.0
156.149216	1143.74353
242.108948	109.0
268.226746	114.0
268.235016	90.0
280.229492	111.0
297.143494	154.0
315.143951	57.0
315.461884	111.0
325.269714	121.0
325.282074	481.391113
325.285919	478.03186
326.62793	29.0
354.22113	94.0
356.168823	76.0
395.234863	106.0
395.291077	53.0
396.320953	1623.235352
397.877686	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212583
PEPMASS=324.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_(S)-pyrrolodine-2-ylmethanol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCCCCCCC(=O)OCC1CCCN1
INCHI=InChI=1S/C19H35NO4/c21-18(22)13-9-7-5-3-1-2-4-6-8-10-14-19(23)24-16-17-12-11-15-20-17/h17,20H,1-16H2,(H,21,22)
INCHIAUX=WMTPFSSLMWIKGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212583
SCANS=1100
102.091866	30248.285156
102.103546	402.455322
125.097298	83.225166
282.181244	110.445366
324.253662	25930.009766
342.264282	16544.134766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212584
PEPMASS=302.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCOC(=O)CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C16H31NO4/c17-13-14-21-16(20)12-10-8-6-4-2-1-3-5-7-9-11-15(18)19/h1-14,17H2,(H,18,19)
INCHIAUX=XIPMVWHKGNPJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212584
SCANS=1101
109.1008	1418.028564
111.115791	164.899368
121.101646	2106.271729
177.16333	1499.846069
187.149734	812.094055
195.176193	711.950867
255.199783	784.034912
273.207581	734.684509
313.237122	22370.716797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212585
PEPMASS=409.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetradecanedioic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCCCCCCC(=O)OCCOCCOCCCl
INCHI=InChI=1S/C20H37ClO6/c21-13-14-25-15-16-26-17-18-27-20(24)12-10-8-6-4-2-1-3-5-7-9-11-19(22)23/h1-18H2,(H,22,23)
INCHIAUX=FVZJZBDALGVUSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212585
SCANS=1102
121.100624	69.684677
129.101746	91.510048
156.148987	263.764862
223.167648	60.51759
325.286987	183.796005
361.311462	86.697708
396.319061	60.025127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212586
PEPMASS=281.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)c2ccc(C#N)cc2)nc1
INCHI=InChI=1S/C17H16N2O2/c1-2-13-5-8-16(19-12-13)9-10-21-17(20)15-6-3-14(11-18)4-7-15/h3-8,12H,2,9-10H2,1H3
INCHIAUX=WFBUDHDXDUTPQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212586
SCANS=1103
102.033958	5537.909668
102.044334	77.793236
102.051712	54.383183
103.049324	71.08828
104.0504	538.950684
105.045387	31.159431
105.055222	166.787872
105.06852	62.043449
106.065346	5132.661621
106.074821	42.470383
106.083244	49.685509
107.085205	162.064713
109.649841	45.260391
117.070992	61.856697
118.064819	1318.150635
118.077652	23.818501
119.031128	75.973991
119.037399	35.939766
119.051117	65.341309
119.06028	36.985664
119.065056	38.070152
119.072945	57130.222656
119.086632	862.314636
119.095444	36.981049
119.389687	53.154911
119.396805	37.889629
120.044464	2567.100098
120.093132	44.672077
120.186432	41.872459
121.089035	83.885658
122.063599	64.395103
124.07637	744.350952
129.957077	40.456841
130.006287	27.561529
130.015854	111.918205
130.02887	25033.259766
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134.954346	34.207142
134.969604	23.298676
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135.019409	24.231867
135.0345	52.340641
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280.978912	20.921932
281.128723	35845.464844
281.138916	36.613056
281.146271	201.903824
281.161499	27.987619
282.150726	52.549812
282.558502	31.445532
283.255829	21.229143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212587
PEPMASS=191.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic-acid_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)OCCN)cc1
INCHI=InChI=1S/C10H10N2O2/c11-5-6-14-10(13)9-3-1-8(7-12)2-4-9/h1-4H,5-6,11H2
INCHIAUX=RCVJBTQWXIOQHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212587
SCANS=1104
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1155.82605	265.0
1171.8573	265.0
1192.203369	265.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212588
PEPMASS=231.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic-acid_piperidin-4-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)OC2CCNCC2)cc1
INCHI=InChI=1S/C13H14N2O2/c14-9-10-1-3-11(4-2-10)13(16)17-12-5-7-15-8-6-12/h1-4,12,15H,5-8H2
INCHIAUX=VKUSJMABNAJSNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212588
SCANS=1105
100.018066	486.166168
100.075508	3785.539307
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102.027153	206.517029
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102.046562	1515.648804
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102.53511	34.190273
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120.026833	33.547604
120.044235	40626.863281
120.056129	592.934448
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132.031433	30.714077
137.980026	16.171335
142.06456	43.254135
143.060638	337.358093
147.054398	129.915283
153.062576	53.5425
153.218765	60.111828
159.056122	825.923523
160.060043	700.823547
171.056168	235.949341
187.08815	52.545444
213.079056	52.786987
213.102234	40441.914062
213.119141	476.945068
213.469147	43.207241
213.532272	23.64188
213.947144	20.062601
214.058167	17.919016
214.075546	19.513405
215.584976	17.217834
231.087418	52.338211
231.098648	94.296761
231.112411	26585.064453
231.130463	60.917358
232.229675	43.241707
563.348022	23.628527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212589
PEPMASS=163.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212589
SCANS=1106
105.055046	75.0
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1039.131592	75.0
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1123.147217	73.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212590
PEPMASS=231.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic-acid_(S)-pyrrolodine-2-ylmethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C(=O)OCC2CCCN2)cc1
INCHI=InChI=1S/C13H14N2O2/c14-8-10-3-5-11(6-4-10)13(16)17-9-12-2-1-7-15-12/h3-6,12,15H,1-2,7,9H2
INCHIAUX=GOWZBUWKFFIATH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212590
SCANS=1107
102.034416	609.881226
103.018204	280.868073
103.036514	1620.302368
103.041893	461.738007
104.049286	887.636475
104.052399	1054.473389
120.043724	8952.00293
121.028633	1385.038818
121.040756	128.29303
130.029999	222.913971
139.03978	187.470749
148.039337	51969.089844
148.051163	270.391663
149.035248	245.409409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212591
PEPMASS=148.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-cyanobenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=C(C#N)C=C1
INCHI=InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
INCHIAUX=ADCUEPOHPCPMCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212591
SCANS=1108
103.042183	50.735565
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230.115219	45.39296
262.127502	55.660854
262.14386	5338.053223
263.157837	24.523409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212592
PEPMASS=262.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)c2cccs2)nc1
INCHI=InChI=1S/C14H15NO2S/c1-2-11-5-6-12(15-10-11)7-8-17-14(16)13-4-3-9-18-13/h3-6,9-10H,2,7-8H2,1H3
INCHIAUX=NQDXYYHPAUREOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212592
SCANS=1109
104.049004	1147.572144
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262.109955	94.836487
262.116821	257.841217
263.107056	101.561325
264.084869	287.400116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212593
PEPMASS=221.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_2-methylpyrimidin-5-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(OC(=O)c2cccs2)cn1
INCHI=InChI=1S/C10H8N2O2S/c1-7-11-5-8(6-12-7)14-10(13)9-3-2-4-15-9/h2-6H,1H3
INCHIAUX=YMEJSNGNRIQOSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212593
SCANS=1110
110.975143	57.850285
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111.001335	565.112122
111.006447	142.88002
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111.876724	12.372413
111.90123	19.439297
111.960808	18.106567
112.987244	183.930847
221.038589	3016.900635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212595
PEPMASS=243.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_1,7-heptanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCCCCCO)c1cccs1
INCHI=InChI=1S/C12H18O3S/c13-8-4-2-1-3-5-9-15-12(14)11-7-6-10-16-11/h6-7,10,13H,1-5,8-9H2
INCHIAUX=BBJYCCRBWMGAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212595
SCANS=1112
105.070198	59.913555
106.079025	28.039003
107.049553	84.35128
114.040146	101.053558
115.05452	1342.510986
115.058075	101.672928
118.04171	210.132004
119.049294	26.701645
121.066109	156.933823
121.824181	154.31871
125.915321	29.673792
127.054474	401.541718
128.070587	25.678028
129.069794	790.720337
129.10199	152.815796
131.049591	69.465424
137.889389	26.217129
139.052139	25.057709
139.055389	391.000458
139.061539	127.687836
140.062164	1660.807251
140.068222	33.183075
141.070084	4337.388672
141.078751	76.396927
142.005356	26.140472
142.079437	168.312576
143.085281	184.861084
144.056915	48.808987
145.065002	47.221214
151.046402	187.271194
151.054169	1562.49646
151.060944	154.864624
152.06163	9717.875977
152.070724	81.728691
152.076584	72.193527
153.063263	276.276886
153.072769	109.701744
153.081451	183.729034
155.049179	40.539986
155.085037	1660.754028
155.089218	322.088684
155.100616	77.110603
156.093048	676.166443
157.052368	140.290787
157.065186	195.430206
164.062424	132.385513
165.069672	6985.279785
165.078873	1162.406128
165.08551	46.487736
166.07753	3202.261475
166.085434	434.023102
167.048996	147.173813
167.078735	179.127441
167.085556	4174.349609
167.096771	40.167072
168.023102	148.839676
168.047958	335.1026
168.057007	22090.291016
168.06546	200.465271
168.069611	71.584602
168.074142	550.226318
168.086716	48.660088
168.283844	69.562531
169.037796	136.851959
169.07869	62.855221
169.100464	100.63343
169.369553	44.008621
170.066422	24.885443
178.078934	26.876467
179.050339	318.551636
179.059525	109.357437
179.086197	287.867981
181.065033	398.766266
181.101562	146.896652
181.736191	39.890923
182.105438	105.819061
183.08049	4289.383301
183.090973	71.253647
184.088806	13276.499023
184.095596	850.006104
184.103378	146.472366
185.059174	36.965431
185.094971	195.421722
185.248367	36.811153
193.077164	151.983521
195.044601	912.562561
195.054306	101.560562
196.052139	4734.243652
196.060623	333.589966
196.070053	51.657017
197.053665	30.273626
197.069199	108.561768
197.097229	47.779144
197.128006	107.796097
199.11203	1625.644287
199.116058	220.497681
201.086121	265.608429
201.091599	67.738907
202.773407	33.710846
203.059052	108.898811
210.066284	24.935278
210.923172	44.379982
211.061157	26.906176
211.068604	313.407806
211.075485	33800.535156
211.088028	832.855164
211.09491	118.035019
212.087875	33.726212
212.099594	30.851147
212.871765	51.234482
213.082199	30.574259
228.077835	265.708038
228.082611	31.017258
243.101669	3474.808594
243.113495	53.020836
269.506958	26.441828
285.740509	26.445923
389.544586	26.538904
546.639038	29.287687
809.161865	29.779779
855.667603	28.411491
857.26709	24.573111
969.520874	31.719278
1034.360107	32.576904
1094.906616	25.359831
1130.742554	28.954758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212596
PEPMASS=212.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_(S)-pyrrolodine-2-ylmethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1CCCN1)c1cccs1
INCHI=InChI=1S/C10H13NO2S/c12-10(9-4-2-6-14-9)13-7-8-3-1-5-11-8/h2,4,6,8,11H,1,3,5,7H2
INCHIAUX=QFFMEVSEZKGKJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212596
SCANS=1113
100.076172	796.5849
105.946342	22.525415
110.06031	10646.299805
110.910095	83.073257
110.924301	703.766968
110.940285	137.507172
110.944786	118.038658
110.957108	1839.241943
110.97168	579.543213
110.99015	2185064.5
111.002724	64514.136719
111.011147	3726.077881
111.064316	129.435242
111.077782	748.761536
111.132118	150.246674
111.150314	1250.374756
111.287827	300.073547
111.295792	2259.580322
111.301918	2694.893799
111.418922	1186.929688
111.472076	88.870193
111.501602	140.392685
111.50988	13.670576
111.561554	48.068058
111.570068	38.082283
111.576591	110.255119
111.609543	42.111519
111.61969	11.724646
111.637856	778.772461
111.646332	1950.328613
111.652748	25.211111
111.710449	106.985855
111.729202	35.25663
111.738899	30.246418
111.769058	37.276127
111.778893	82.920464
111.81366	140.213043
111.826675	126.448799
111.855125	1797.828491
111.878502	157.891006
111.896774	1128.248413
111.910179	49.282066
111.917824	36.81358
111.931427	92.561005
111.951485	394.738861
111.968109	24.789673
111.981522	136.297607
112.094566	25.078541
112.144196	2627.569336
112.182358	51.177849
112.204292	64.374573
112.297424	689.112183
112.390938	62.739529
112.426064	29.868954
112.497238	561.087891
112.576958	132.292068
112.837318	63.898853
112.986053	9837.912109
112.995987	354.238342
113.996429	24.944548
128.072388	5087.882324
139.059402	268.467285
140.01622	3968.553955
140.026138	292.252014
168.046814	119.830345
168.057938	1666.911743
169.059448	177.11113
194.063797	64875.695312
194.079315	63.32719
194.907257	22.938665
195.556824	28.605444
211.07457	932.312012
212.018829	42.522385
212.061813	223.230881
212.074158	104770.546875
213.108795	58.171921
213.122711	15.163153
213.132034	160.387482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212597
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212597
SCANS=1114
105.044357	1096.069458
107.04924	85361.742188
107.061005	972.416504
107.971741	34.869724
109.026291	41.68903
119.048546	41295.476562
135.043823	10545.740234
163.021423	238.203918
163.039032	53037.519531
163.052292	2885.286621
163.870773	25.929062
556.405884	255.446991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212598
PEPMASS=330.929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_2-iodophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccccc1I)c1cccs1
INCHI=InChI=1S/C11H7IO2S/c12-8-4-1-2-5-9(8)14-11(13)10-6-3-7-15-10/h1-7H
INCHIAUX=JUKBRKFCMBMLDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212598
SCANS=1115
110.989983	51163.371094
111.003624	444.414886
111.115631	113.952538
111.602905	25.736528
111.883125	10.513439
111.950577	50.62822
112.159706	44.90638
112.302551	22.043125
112.985481	219.644241
129.000565	81294.664062
129.008942	598.549438
129.015182	570.597534
129.328949	11.877605
129.684769	24.935862
129.73587	42.68734
129.758575	57.250751
129.794556	24.296644
129.839111	11.650965
129.957687	45.002621
130.344833	27.768219
130.509018	47.545498
130.558609	55.524933
130.995773	455.470642
139.149277	111.09594
147.011108	202.158661
157.160172	89.87088
772.051208	31.66696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212599
PEPMASS=330.928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiophene-2-carboxylic-acid_4-iodophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(I)cc1)c1cccs1
INCHI=InChI=1S/C11H7IO2S/c12-8-3-5-9(6-4-8)14-11(13)10-2-1-7-15-10/h1-7H
INCHIAUX=QSKWIMPUOQZIBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212599
SCANS=1116
110.991432	50.761593
115.054977	73.694458
118.041115	37.371239
128.064316	94.792969
130.924377	16.51753
131.97348	32.586506
138.929443	37.291355
139.053802	44.990364
139.062637	22.329506
140.061615	156.230667
141.069366	639.770752
141.075882	49.305836
151.05484	96.049294
152.061523	1416.858643
152.065338	106.212761
152.074448	23.314188
153.078964	16.638021
154.07959	136.178558
155.087799	328.931213
157.062805	22.671186
165.063446	25.916224
165.069778	405.012024
165.074539	34.035625
166.071625	37.138397
166.077438	795.208313
167.084686	969.078491
167.090775	18.446783
167.097885	13.863209
168.056488	4888.676758
168.0634	679.494202
168.072159	35.66713
168.095673	51.744411
169.066574	1112.718262
169.081299	34.296162
171.081802	25.724297
183.073242	33.50227
183.080811	1649.487671
184.083176	25.730062
184.094894	1019.01593
195.044601	24.464947
196.051895	1884.784058
197.053925	74.846939
199.112579	195.624771
199.117737	21.508089
211.062851	30.220161
211.075592	7129.534668
211.097549	25.114202
212.072952	58.473858
212.094849	17.960278
242.17215	40.901531
243.100372	337.458466
243.105042	779.166321
441.274841	62.603924
472.136169	29.393097
473.844025	63.354454
501.448608	51.606724
610.365295	95.13044
840.282288	50.505733
951.976135	62.850075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212600
PEPMASS=278.952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-iodovanillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(I)c1O
INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212600
SCANS=1117
106.041153	155.548264
108.020218	61.766991
109.028488	16563.6875
109.03891	53.074539
109.684708	15.057782
123.044304	172.35463
124.05233	19210.974609
124.064148	186.335892
125.690987	13.534983
126.672318	215.732361
151.039078	6233.970215
151.050171	38.036758
235.932205	800.177551
250.952927	60.948517
278.937683	77.070213
278.951416	2705.371094
278.973907	24.326231
563.899719	23.788475
602.10498	34.883148
748.699097	31.045673
987.59967	166.584579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212601
PEPMASS=163.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212601
SCANS=1118
101.039787	607.934937
105.044624	2555.04248
107.049156	113260.953125
107.059525	5113.383301
107.763893	11.227554
108.079666	11.102693
108.217705	10.953131
108.385216	516.651733
119.049194	30261.443359
119.055435	1372.347534
135.044632	7326.227051
163.038818	102816.828125
163.055344	138.307053
164.138489	65.973007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212602
PEPMASS=303.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2cccc(N3CCNCC3)c2)s1
INCHI=InChI=1S/C16H18N2O2S/c1-12-5-6-15(21-12)16(19)20-14-4-2-3-13(11-14)18-9-7-17-8-10-18/h2-6,11,17H,7-10H2,1H3
INCHIAUX=HFEXGVZFFADNPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212602
SCANS=1119
125.005722	13911.014648
125.020821	215.93364
125.894814	24.045238
125.91243	26.999968
126.12529	11.160501
148.075943	41.880039
168.046616	154.656845
177.100906	125.488029
194.06134	68.410637
205.098663	58.351551
303.117188	964.092346
304.126648	54.565731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212603
PEPMASS=299.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic-acid_1,10-decandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)OCCCCCCCCCCO)s1
INCHI=InChI=1S/C16H26O3S/c1-14-10-11-15(20-14)16(18)19-13-9-7-5-3-2-4-6-8-12-17/h10-11,17H,2-9,12-13H2,1H3
INCHIAUX=KEFLJDVYCWWYSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212603
SCANS=1120
100.029907	291.0
100.325203	33.0
101.306076	35.0
108.046059	146.0
108.20121	47.0
117.698395	80.0
118.90271	13.0
125.005516	21467.576172
125.016205	348.555542
125.10582	11.0
125.805962	28.0
125.854889	95.0
125.920494	63.0
126.022736	28.0
126.241455	49.0
126.599937	43.0
126.935921	25.0
127.001404	283.0
130.95752	13.0
135.253616	20.0
136.194107	156.0
142.87059	60.0
142.943817	36.0
143.015732	8733.0
143.024994	163.0
143.599899	58.0
143.633789	44.0
143.731674	31.0
143.9841	30.0
144.223541	42.0
145.013031	95.0
145.209793	11.0
150.977814	13.0
158.109802	104.0
177.701706	21.0
211.845154	19.0
228.243973	12.0
230.355881	19.0
239.070694	88.0
266.01947	86.0
274.31369	13.0
281.247711	101.0
283.049561	151.0
285.02948	108.0
299.177826	421.0
309.503784	19.0
349.031677	13.0
360.879181	12.0
368.810944	13.0
435.041321	19.0
455.05249	13.0
476.610229	11.0
478.504791	12.0
601.380798	12.0
613.800049	21.0
739.274414	13.0
741.394043	15.0
875.814575	19.0
881.214539	19.0
923.732178	12.0
1005.109253	12.0
1102.609497	19.0
1113.504883	13.0
1125.718018	12.0
1173.385498	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212604
PEPMASS=226.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methyl-2-thiophenecarboxylic-acid_(S)-pyrrolodine-2-ylmethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)OCC2CCCN2)s1
INCHI=InChI=1S/C11H15NO2S/c1-8-4-5-10(15-8)11(13)14-7-9-3-2-6-12-9/h4-5,9,12H,2-3,6-7H2,1H3
INCHIAUX=MLHGCKVPHDCIBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212604
SCANS=1121
106.06588	462.507111
118.065643	108.634613
119.073006	3402.798096
124.074379	36.206341
125.005836	17909.228516
125.020508	157.582062
125.027847	21.229538
125.47081	11.992372
126.014702	218.685623
127.000793	139.39035
134.096436	20263.162109
134.108612	198.202316
134.120483	45.935184
171.137299	143.985352
217.079956	27.424706
236.053909	31.595432
275.12326	12.945331
276.105865	2178.92041
276.118652	45.094891
276.122589	36.944057
277.100006	51.398212
277.128967	41.659016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212605
PEPMASS=332.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)c2ccc(-c3ccccc3)cc2)nc1
INCHI=InChI=1S/C22H21NO2/c1-2-17-8-13-21(23-16-17)14-15-25-22(24)20-11-9-19(10-12-20)18-6-4-3-5-7-18/h3-13,16H,2,14-15H2,1H3
INCHIAUX=ZVDFPTIZPAIRHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212605
SCANS=1122
106.065437	230.417435
119.073128	1808.897583
119.083168	56.689312
119.089432	24.758022
134.085297	42.82888
134.096573	24153.966797
134.10762	136.150787
134.113861	59.35648
134.120377	36.858448
135.077591	25.678545
135.091064	39.57077
135.113358	41.74939
135.117599	23.726301
135.270691	13.837658
147.392242	18.449205
151.05481	42.872746
152.061859	868.272034
152.11734	12.070987
153.069794	5794.041504
153.078537	47.803211
154.041428	10.420733
154.082306	25.659393
154.092148	21.709814
167.103256	21.384672
169.064117	20.637247
171.081818	276.656494
171.093933	15.95835
181.002594	10.312222
181.048645	64.297302
181.054184	37.417606
181.065094	28092.021484
181.078415	662.428894
181.087128	39.982887
181.096146	78.178528
181.755844	12.36235
181.873856	10.638076
181.962906	12.562113
181.986404	12.503912
182.087601	41.66037
182.185379	10.306536
183.073578	29.74107
185.116516	41.392555
295.227875	45.841461
331.339325	44.349934
332.164642	8841.381836
332.18222	195.190994
332.1922	87.903076
334.178833	16.07188
335.143921	11.938182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212606
PEPMASS=359.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1cccc(N2CCNCC2)c1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C23H22N2O2/c26-23(20-11-9-19(10-12-20)18-5-2-1-3-6-18)27-22-8-4-7-21(17-22)25-15-13-24-14-16-25/h1-12,17,24H,13-16H2
INCHIAUX=FFOYYXKPUFMRJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212606
SCANS=1123
151.054688	45.493042
152.061081	445.931
153.069702	2808.176758
153.07666	19.54244
153.0858	18.101933
171.080902	158.944321
177.103836	184.847504
180.856796	30.58309
180.992188	14.557333
181.023758	26.462479
181.045609	22.066082
181.053757	54.716515
181.064972	24362.027344
181.077576	567.315247
181.086395	79.084404
181.092056	24.058437
181.214279	11.123241
182.050339	14.624694
182.083176	36.046288
182.090591	37.847816
182.219528	14.461879
182.805389	15.267943
183.06575	11.498891
224.108017	82.742661
359.175537	2067.974609
361.226685	32.839291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212607
PEPMASS=304.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_piperidin-4-ol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1CCNCC1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C18H19NO2/c20-18(21-17-10-12-19-13-11-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17,19H,10-13H2
INCHIAUX=ORKAMNJOPVHUDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212607
SCANS=1124
110.060387	85.337898
151.053848	93.261391
152.061874	1081.835571
153.069992	4684.81543
153.083252	112.284546
167.087021	46.599129
171.079437	305.078491
181.047821	16.656473
181.06488	15928.730469
181.075485	632.153625
181.085419	56.325089
181.08905	37.601437
182.080643	73.771362
264.138916	695.80719
282.148621	7024.930176
283.174774	102.655121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212608
PEPMASS=282.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-phenylbenzoic-acid_piperidin-4-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1CCNCC1)c1ccc(-c2ccccc2)cc1
INCHI=InChI=1S/C18H19NO2/c20-18(21-17-10-12-19-13-11-17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,17,19H,10-13H2
INCHIAUX=ORKAMNJOPVHUDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212608
SCANS=1125
145.064514	25.115692
151.051636	136.527695
152.061661	907.13623
152.068497	68.499977
153.069565	3764.31665
153.077087	102.642731
153.083939	32.286983
153.090622	84.46521
153.179214	19.027805
154.082336	28.450241
171.0811	157.887512
181.064819	12721.091797
181.07579	499.387299
181.091537	25.503954
182.084244	50.600914
182.244934	14.122525
240.06723	22.302135
264.139313	214.986053
265.149017	30.855976
282.148895	2033.787598
282.156921	19.693829
282.17392	11.577114
283.150757	87.493233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212609
PEPMASS=262.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_piperidin-4-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)OC2CCNCC2)cc1
INCHI=InChI=1S/C15H19NO3/c1-18-13-5-2-12(3-6-13)4-7-15(17)19-14-8-10-16-11-9-14/h2-7,14,16H,8-11H2,1H3
INCHIAUX=FZOAIZDMNDMKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212609
SCANS=1126
103.05584	168.597153
105.032928	27.612265
105.072021	172.057983
109.103195	118.577652
110.058823	61.163803
117.002769	45.807877
118.041603	289.193573
133.065231	2907.64209
133.075287	68.674759
133.081528	27.524546
134.102386	12.951447
161.059982	5706.315918
161.067154	118.144821
244.132339	151.522141
262.136261	112.79509
262.143402	2151.736084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212610
PEPMASS=339.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)Oc2cccc(N3CCNCC3)c2)cc1
INCHI=InChI=1S/C20H22N2O3/c1-24-18-8-5-16(6-9-18)7-10-20(23)25-19-4-2-3-17(15-19)22-13-11-21-12-14-22/h2-10,15,21H,11-14H2,1H3
INCHIAUX=JMEMPTUUGRJTOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212610
SCANS=1127
103.056084	185.853912
105.070358	121.474739
118.041641	193.584366
133.065094	3713.570557
133.074722	160.408676
133.088776	20.823702
161.05983	16713.591797
161.07486	123.138084
161.9487	12.521466
162.007919	15.581209
162.047897	28.442358
162.244339	15.31781
339.170074	26.132248
340.173767	31.42145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212611
PEPMASS=351.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxycinnamic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)OCCOCCOCCCl)cc1
INCHI=InChI=1S/C16H21ClO5/c1-19-15-5-2-14(3-6-15)4-7-16(18)22-13-12-21-11-10-20-9-8-17/h2-7H,8-13H2,1H3
INCHIAUX=UONVRMPGYBNMFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212611
SCANS=1128
135.116425	25.972649
161.059952	76.349228
205.086975	131.193497
206.089462	41.458588
315.111694	69.46843
315.119995	699.27887
316.129028	75.794403
350.940979	52.22057
351.075958	92.216087
351.097046	52390.863281
351.112305	87.26725
351.120331	306.602966
351.139862	10.919133
351.161896	32.328644
351.22052	65.317787
351.642059	11.059979
351.653229	33.975315
351.720642	13.0881
352.124603	19.533354
352.185272	11.879436
352.220642	50.310196
352.29245	10.291919
352.30838	13.419835
352.39624	10.169636
352.581573	27.965338
352.599274	27.576639
353.078186	92.797836
353.105347	276.759552
353.228302	301.554291
353.245239	52.740337
353.266785	10.681378
353.854919	26.159252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212612
PEPMASS=303.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(C(=O)Oc2cccc(N3CCNCC3)c2)c1
INCHI=InChI=1S/C16H18N2O2S/c1-12-9-15(21-11-12)16(19)20-14-4-2-3-13(10-14)18-7-5-17-6-8-18/h2-4,9-11,17H,5-8H2,1H3
INCHIAUX=LHKJLXRXWZCFDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212612
SCANS=1129
125.005859	13466.881836
125.018089	184.098679
125.024681	44.236511
125.212044	10.159988
127.003067	41.024292
136.076675	31.507683
148.076782	36.531284
168.046478	96.681404
177.102448	141.599777
194.066833	55.672852
205.0961	21.471992
260.070343	139.782196
303.115936	1446.038452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212613
PEPMASS=299.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_1,10-decandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(C(=O)OCCCCCCCCCCO)c1
INCHI=InChI=1S/C16H26O3S/c1-14-12-15(20-13-14)16(18)19-11-9-7-5-3-2-4-6-8-10-17/h12-13,17H,2-11H2,1H3
INCHIAUX=IMGMEHGRDLCGEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212613
SCANS=1130
100.029716	1001.575867
101.022247	168.705673
125.005669	27549.890625
125.021408	299.198059
143.016586	20065.105469
143.029495	224.07251
282.0513	266.492462
299.184753	508.163879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212614
PEPMASS=226.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_piperidin-4-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(C(=O)OC2CCNCC2)c1
INCHI=InChI=1S/C11H15NO2S/c1-8-6-10(15-7-8)11(13)14-9-2-4-12-5-3-9/h6-7,9,12H,2-5H2,1H3
INCHIAUX=VBDAORDAYNQJQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212614
SCANS=1131
100.077156	280.878479
110.060539	170.460129
123.082085	239.499832
124.953697	71.98423
124.995239	75.447121
125.005676	51931.15625
125.018745	661.937927
125.031715	51.375618
125.061195	35.892582
174.965195	16.213959
182.064163	266.226196
208.078018	961.266296
225.112701	67.270386
225.133911	153.203629
226.088867	3470.723145
227.096191	233.738266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212615
PEPMASS=248.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_piperidin-4-ol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(C(=O)OC2CCNCC2)c1
INCHI=InChI=1S/C11H15NO2S/c1-8-6-10(15-7-8)11(13)14-9-2-4-12-5-3-9/h6-7,9,12H,2-5H2,1H3
INCHIAUX=VBDAORDAYNQJQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212615
SCANS=1132
100.076294	155.289154
101.954636	70.995323
123.081001	82.443466
124.981842	60.488888
125.005791	39581.933594
125.015045	888.392273
125.023094	44.360577
126.130859	26.157282
126.138138	17.620134
126.232239	10.334742
127.002678	129.951477
128.069397	75.894341
128.074249	325.034027
138.964401	208.587143
163.027115	52.17897
191.003708	22.127983
208.079758	462.571289
225.148041	38.799942
226.090622	1515.380493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212616
PEPMASS=248.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methyl-2-thiophenecarboxylic-acid_(S)-pyrrolodine-2-ylmethanol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(C(=O)OCC2CCCN2)c1
INCHI=InChI=1S/C11H15NO2S/c1-8-5-10(15-7-8)11(13)14-6-9-3-2-4-12-9/h5,7,9,12H,2-4,6H2,1H3
INCHIAUX=YKILQHLNBJUTSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212616
SCANS=1133
104.05011	134.171707
106.065849	630.524231
106.08036	23.082741
118.06514	69.721474
119.053925	24.029488
119.073509	7101.79541
119.087502	59.859276
119.154526	11.59037
124.075951	135.106873
124.910492	12.637708
124.968933	25.829584
124.982292	66.12706
124.997864	57.962337
125.00592	23917.771484
125.018311	348.501984
125.027901	27.190674
125.09259	21.607662
125.13559	12.942571
125.249855	11.173888
126.030861	43.567188
126.055351	18.156252
127.001671	157.543854
131.006714	10.266956
133.984344	45.117424
134.00354	55.427406
134.073166	14.322097
134.077408	15.723306
134.08519	44.335217
134.096588	39120.75
134.109039	276.513489
134.112015	58.083855
134.12326	43.729195
134.142838	15.820193
134.376297	37.677044
134.799988	15.922349
135.04718	17.158339
135.092789	43.816265
135.116531	35.541389
135.188858	15.69777
161.097107	55.294449
276.105316	4578.82666
276.129089	30.717524
277.102692	147.899261
277.180603	58.454811
278.098755	75.993843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212617
PEPMASS=300.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(2-hydroxyphenyl) propionic-acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)CCc2ccccc2O)nc1
INCHI=InChI=1S/C18H21NO3/c1-2-14-7-9-16(19-13-14)11-12-22-18(21)10-8-15-5-3-4-6-17(15)20/h3-7,9,13,20H,2,8,10-12H2,1H3
INCHIAUX=VMBPVMZQMUGDOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212617
SCANS=1134
103.054855	682.537048
103.063286	25.264153
105.070412	58.035748
106.064796	703.672974
106.965736	18.328621
107.030975	47.324615
107.049423	19932.328125
107.060196	78.030655
107.62925	16.606792
107.766624	12.523999
108.024353	25.360184
118.064766	99.352013
118.879395	26.658779
119.073601	4633.386719
119.082504	79.625198
121.06514	10084.712891
121.086853	101.086319
124.076088	56.570347
133.065048	57.179207
133.089935	16.341188
133.984146	16.260738
134.026733	12.560884
134.032455	37.03318
134.038177	42.985641
134.058578	28.490726
134.067642	19.792349
134.096649	45113.476562
134.106293	73.133453
134.11174	337.685425
134.116943	28.601759
134.122665	47.953362
134.568405	20.030233
134.779007	10.56882
134.831863	18.015707
134.861069	20.140194
134.903015	14.000025
135.004944	10.734609
135.182266	19.301306
135.190598	13.790163
135.227859	20.133938
135.282715	10.977603
135.453125	16.847513
136.166489	12.017537
149.061829	740.638306
152.064133	28.032892
152.096939	57.995819
152.107239	31297.205078
152.120621	177.417297
152.130096	43.898712
152.137741	24.507036
152.193085	11.784916
152.261551	11.741921
152.874771	13.295981
152.92926	29.862984
153.026947	16.185638
153.103668	155.36496
153.337006	13.58232
153.505951	15.335656
154.229965	11.150384
282.15094	75.076599
299.144073	63.593918
299.17395	51.213345
299.181122	190.597946
299.187012	93.598145
300.159546	8521.374023
300.172791	231.864868
300.187317	201.073959
300.217285	13.618625
301.170319	28.917557
302.566986	17.282194
1102.943115	12.888111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212618
PEPMASS=210.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(2-hydroxyphenyl) propionic-acid_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCOC(=O)CCc1ccccc1O
INCHI=InChI=1S/C11H15NO3/c12-7-8-15-11(14)6-5-9-3-1-2-4-10(9)13/h1-4,13H,5-8,12H2
INCHIAUX=ZPIWXGCCNGOKTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212618
SCANS=1135
103.054832	2711.481201
105.033333	387.21875
107.049339	22317.208984
107.06356	245.088135
107.919159	32.02243
121.064819	8071.261719
121.081451	341.322784
133.053635	27.8431
149.061508	293.041901
192.102615	345.749146
209.118683	86.031296
210.121338	124.809341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212619
PEPMASS=154.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212619
SCANS=1136
105.045937	786.466187
107.013756	8585.865234
107.022102	483.176575
107.037109	2091.038818
107.050827	163.121613
109.052063	37.227737
109.064278	925.151733
110.059265	255.630356
111.068657	11025.856445
111.077049	38.590328
122.036552	7813.138184
122.060776	5451.187988
125.059738	2131.374023
126.092857	58.211796
137.05954	1522.070679
138.054886	30.091717
139.063751	6283.941406
154.087158	16508.634766
154.096497	42.482868
354.820129	60.661663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212620
PEPMASS=190.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212620
SCANS=1137
100.034081	56.121189
103.030632	176.564758
104.050079	7216.20459
106.066605	114.200043
109.045731	2804.278564
115.043533	111.759132
116.050179	187.422913
117.057991	24418.742188
117.069946	190.436676
118.052994	74.964058
118.076866	185.720581
118.574577	21.564959
129.057449	129.072128
130.041718	157.682053
130.065659	3629.817139
132.045074	18854.912109
132.055145	321.2211
132.066299	49.036797
132.895279	19.615709
133.045715	105.212891
140.968353	37.31683
145.052887	3665.11792
145.067169	119.068321
146.04071	74.182053
146.061081	32399.935547
146.087997	444.687408
146.995422	42.607025
147.031891	28.466702
147.047958	16.114006
147.182373	122.868607
158.060837	198.25737
159.041916	6821.994629
174.054565	10505.179688
174.073654	74.073936
174.982544	19.415865
175.063522	34784.785156
175.078842	49.890388
175.084961	31.033239
175.625702	18.703478
175.975815	15.544611
176.224884	13.114812
190.086304	78510.65625
190.097107	1819.186523
190.103027	170.427109
190.114304	401.684967
190.555405	45.619522
190.966309	32.923397
191.014496	27.425861
191.084808	3510.862305
191.911118	13.632382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212621
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212621
SCANS=1138
104.048599	561.875183
105.045532	472.138397
115.055283	355.357697
116.053909	216.110764
117.045708	21500.943359
117.059868	3756.980713
118.060043	50.32346
119.055244	65.829414
121.030235	2676.727051
127.054443	303.44104
128.050598	928.822754
129.046005	1424.620361
129.060287	73.964325
130.042053	89.092155
130.049225	38.591793
135.058701	466.469238
139.057983	250.868439
140.050125	266.452515
141.070465	281.862
142.062714	241.140945
143.074814	83.90863
151.054779	24510.259766
151.068909	738.254211
152.049515	1122.979004
152.137115	29.068819
154.067947	176.357254
155.059113	201.423035
155.067673	41.862076
166.057556	199.040817
166.065292	359.891449
166.073547	39.076851
167.062134	505.472168
167.074036	11997.90625
167.097427	165.520096
168.069778	2551.046631
168.094803	165.039703
169.065414	1485.015015
169.084869	666.684143
176.049133	206.192459
177.057434	4121.57959
177.073471	86.985275
178.064972	32366.929688
178.075653	107.626854
178.082596	337.996552
178.093018	40.519604
178.608673	62.865902
179.062134	4609.510254
179.08989	253.675659
180.055679	2779.385986
180.07663	702.953247
193.067413	148.194351
193.076645	4912.612793
194.06781	558.564941
194.084274	28996.164062
194.098755	379.851318
194.16539	1337.096436
194.424484	62.137211
194.858231	74.241264
194.95372	63.019184
194.987274	30.946581
195.017975	63.257736
195.026749	57.844067
195.051315	44.23838
195.076584	1033.597778
195.092194	638312.3125
195.10881	20033.482422
195.121872	91.849426
195.128204	512.466248
195.223282	155.04274
195.25676	40.786556
195.265991	131.636444
195.290649	106.504715
195.300674	56.097843
195.322601	29.545755
195.496841	675.875366
195.505402	1008.519226
195.513977	34.16954
195.573441	75.539986
195.684586	29.497374
195.735489	47.222115
195.851654	32.57835
195.866058	201.943375
195.973633	37.090878
195.98378	538.896729
196.006165	36.312138
196.039627	67.004539
196.052292	70.861435
196.075195	3794.915283
196.10849	193.905045
196.144821	154.052628
196.184692	95.346252
196.217346	55.71904
196.268921	64.670349
196.315338	115.611076
196.342392	39.796112
196.42572	130.167389
196.472519	36.083874
196.52179	35.389671
196.710464	33.875546
196.724396	30.089014
196.769516	48.319576
196.851471	36.017551
196.8918	39.611191
197.199127	38.170307
198.467789	91.30571
204.057419	446.52475
1095.555664	239.577927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212622
PEPMASS=124.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=o-Anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1OC
INCHI=InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
INCHIAUX=VMPITZXILSNTON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212622
SCANS=1139
107.06131	320430.375
107.074158	3329.832764
107.797066	505.011414
108.045372	28469.722656
108.060081	9490.993164
108.899681	399.385284
109.052971	568430.8125
109.072304	2954.416992
109.885277	337.472168
110.03923	454.773926
110.061516	2685.00293
123.054192	2478.38623
123.092178	467237.75
123.101578	12822.212891
123.107231	1297.101929
124.049232	1931.589233
124.076454	85294.78125
124.087555	3351.804932
1115.109253	178.416977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212623
PEPMASS=125.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-amino-2-methoxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncccc1N
INCHI=InChI=1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
INCHIAUX=YXFAOWYMDGUFIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212623
SCANS=1140
107.061218	17764.783203
108.057487	7775.387207
108.06443	34451.375
108.069313	3322.174561
109.054077	19071.447266
109.988297	665.885437
110.030396	3457.255859
110.048241	1124763.5
110.059776	10149.0
124.089897	3831.351562
124.095512	57485.769531
125.071297	88218.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212624
PEPMASS=228.943
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-bromo-4-aminothieno[3,2-C]pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nccc2scc(Br)c12
INCHI=InChI=1S/C7H5BrN2S/c8-4-3-11-5-1-2-10-7(9)6(4)5/h1-3H,(H2,9,10)
INCHIAUX=NRVPVUKWJYSNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212624
SCANS=1141
105.045418	411.327271
105.987663	363.025391
106.052429	2226.890381
122.00647	4430.919922
122.01506	358.634216
122.954056	98.543373
123.014168	23256.701172
123.036385	130.705399
124.008286	132.276108
132.998581	42901.914062
133.011246	342.856781
133.023727	51.837971
149.017136	203.837143
150.025528	46097.453125
150.043442	2196.978516
151.006989	251.224213
211.916641	33657.277344
211.936707	218.122055
211.949875	66.273323
228.914658	306.442047
228.942841	142707.015625
228.961441	1760.693237
229.390564	50.156303
229.926987	2202.020264
230.186295	29.036007
230.44635	51.390343
230.600296	48.555649
230.614609	49.834694
230.941666	16911.396484
231.635071	45.609657
231.928284	72.690674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212625
PEPMASS=163.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-amino-2-(trifluoromethyl)pyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(nc1)C(F)(F)F
INCHI=InChI=1S/C6H5F3N2/c7-6(8,9)5-2-1-4(10)3-11-5/h1-3H,10H2
INCHIAUX=IBOZOWZSXZNIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212625
SCANS=1142
107.680443	665.0
111.275894	665.0
115.474884	98.0
118.039108	105.0
118.049347	62.0
118.876701	665.0
122.008499	98.0
123.014641	273.0
123.020248	79.0
132.896347	24.0
132.905396	665.0
132.998352	712.0
140.596466	13.0
142.002258	25.0
144.081635	47.0
149.983154	81.0
150.025406	7196.0
150.03125	148.0
150.832596	42.0
154.394806	11.0
160.042633	665.0
163.550522	13.0
172.83754	665.0
174.076538	163.0
178.063126	105.0
183.092316	156.0
210.777756	13.0
211.916367	1356.0
213.917801	26.0
218.047104	135.0
225.434982	665.0
228.943253	7093.01123
229.928223	58.0
230.938675	477.0
236.306763	32.0
236.954254	665.0
244.812881	665.0
271.099182	665.0
273.306915	665.0
292.557709	732.0
293.579437	665.0
298.801575	665.0
303.358124	11.0
342.643005	665.0
350.549255	665.0
365.442413	665.0
366.214447	108.0
371.847351	13.0
381.577484	13.0
391.085358	665.0
396.633514	665.0
427.32077	665.0
460.808746	13.0
503.042114	665.0
504.014832	13.0
520.580017	13.0
539.818726	665.0
541.644775	13.0
570.366028	665.0
602.447632	665.0
626.208008	13.0
638.927368	665.0
644.928101	665.0
667.11676	665.0
681.42334	665.0
688.773804	13.0
701.894348	13.0
748.583679	665.0
792.243042	13.0
793.375122	665.0
799.953796	665.0
807.916138	13.0
826.196777	665.0
828.763	13.0
849.435974	11.0
850.351685	13.0
867.067566	665.0
902.440063	665.0
934.636047	665.0
935.366028	665.0
942.045166	665.0
942.450134	665.0
948.244995	665.0
969.546936	13.0
1004.93866	665.0
1027.166626	13.0
1032.872681	665.0
1033.276611	665.0
1043.317383	665.0
1099.076294	665.0
1100.972412	13.0
1101.5354	665.0
1131.268799	13.0
1157.804077	665.0
1177.963989	665.0
1189.527954	665.0
1197.036865	665.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212626
PEPMASS=328.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orotic acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
INCHI=InChI=1S/C14H12F3N3O3/c1-20(12(22)10-6-11(21)19-13(23)18-10)7-8-2-4-9(5-3-8)14(15,16)17/h2-6H,7H2,1H3,(H2,18,19,21,23)
INCHIAUX=AHIYKWFICFZOMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212626
SCANS=1143
105.07074	273.924652
106.06604	128.230469
106.077599	25.548723
107.087135	96.085274
109.101898	47.874733
115.054916	20.400158
117.070625	72.877724
118.076088	23.527048
119.082443	21.352644
119.086304	346.565216
119.092514	40.763889
120.081451	33.45216
120.090492	59.699978
121.10202	104.646202
122.096657	23.649792
131.086487	218.586365
132.081482	85.232857
132.093704	172.196625
132.101364	19.086273
133.085251	36.547489
133.10173	367.890015
134.097382	578.498047
134.104385	64.30143
135.116699	51.048641
142.079407	25.312611
145.101807	191.735153
146.096405	37.546387
146.108963	80.981964
147.101028	18.197821
147.117401	877.59729
147.136673	18.559006
148.112427	123.406219
149.114624	19.270084
150.128448	93.419846
157.104874	28.816114
158.111862	25.323858
159.106064	46.484573
159.117569	59.83292
160.119736	19.371462
160.125443	69.375328
161.13295	304.845764
161.139572	21.4597
162.126617	61.982243
162.136383	39.754642
173.132248	340.952271
174.128052	274.724854
174.134323	42.530331
174.137894	35.015991
174.144318	18.907902
175.133698	80.691895
175.148407	26.389387
176.141617	29.423315
187.14798	215.335266
188.141785	80.778214
188.155441	277.293396
188.162003	52.143803
189.152618	31.86952
189.163284	142.2603
190.15892	693.236145
190.168411	18.583204
191.169891	21.820969
199.146164	24.147551
200.143707	49.335396
201.163818	20.874352
202.157181	38.456562
203.179031	4001.30127
203.190979	72.258057
203.206955	26.604679
215.161087	21.749332
215.167892	26.414755
215.177643	21.736137
216.174576	366.384888
217.175156	54.301125
217.181152	30.657864
217.189346	49.498245
217.195465	129.730545
218.191437	80.971115
218.198807	22.101448
230.190689	424.337677
230.19606	20.519939
230.201233	31.854265
231.191528	18.492758
232.204391	130.639832
245.2258	112.21479
246.204773	30.839445
246.221512	3648.968506
246.231125	90.792976
246.24025	46.925362
262.105286	22.456667
262.175873	19.717665
262.218353	28.783625
262.228333	29.956427
262.237732	54.216278
262.253113	78631.484375
262.26651	31.716284
262.272156	605.096436
262.724243	41.890305
262.734283	39.818264
263.244232	33.100319
263.268982	53.43679
263.279541	75.13546
263.289886	20.500841
263.295563	18.044765
263.362	19.61911
263.431702	18.737587
263.474854	18.468798
264.146515	19.899208
264.256195	177.877136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212627
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212627
SCANS=1144
102.055	50.208004
129.101852	28.391773
211.074707	29.628986
256.133972	152.834061
268.165741	35.090122
286.182098	22.807766
300.124207	123.798584
438.097626	23.174128
568.220947	30.882633
569.191528	25.679943
596.244202	16.526283
612.268127	61.406982
613.286743	4394.65332
613.34668	25.198158
613.365906	41.568653
613.451904	38.436115
614.231018	62.695942
614.295166	253.788193
615.206726	37.180317
615.259949	13.525721
615.272949	48.330116
615.286682	122.75032
615.300842	84.123627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212628
PEPMASS=613.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_9-decenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O
INCHI=InChI=1S/C32H40N2O10/c1-5-6-7-8-9-10-11-15-18(36)33-30(42)21-26(38)24(34(3)4)23-27(39)22-20(28(40)32(23,44)29(21)41)25(37)19-16(31(22,2)43)13-12-14-17(19)35/h5,12-14,22-24,27,35,38-40,43-44H,1,6-11,15H2,2-4H3,(H,33,36,42)/t22-,23-,24+,27+,31-,32+/m1/s1
INCHIAUX=ZOCHXORKMRLIIL-ICYZAKSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212628
SCANS=1145
102.055016	4172.335938
150.011642	45.842232
169.09726	534.692322
170.045654	88.009995
239.070572	174.605835
256.131378	29.436762
371.161194	344.861816
415.149323	993.097473
417.170166	269.355499
421.079529	38.415462
443.14624	215.354187
461.155609	2232.737305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212629
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212629
SCANS=1146
106.066963	105.398254
107.049225	1112.015137
108.06781	151.908646
120.045013	149.224152
120.068474	60.199482
127.05423	52.587574
129.103226	141.739609
132.043655	138.343506
134.037048	160.761871
155.075439	52.623047
168.077606	47.253963
170.096893	94.553345
171.080307	43.148979
180.083939	96.396584
181.064484	136.321167
182.099426	67.465439
183.069382	482.129913
196.075943	83.166496
198.091385	308.381409
200.07225	37.70702
208.069977	75.983994
225.137268	51.241146
226.085464	1094.588501
227.128387	48.391994
360.219391	328.98938
361.166229	5770.720703
362.147308	20.53937
362.196777	83.73217
362.282928	68.927925
363.167389	38.072701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212630
PEPMASS=361.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_3-hydroxy-benzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(/N=N/c2ccc(NC(=O)c3cccc(O)c3)cc2)cc1
INCHI=InChI=1S/C21H20N4O2/c1-25(2)19-12-10-18(11-13-19)24-23-17-8-6-16(7-9-17)22-21(27)15-4-3-5-20(26)14-15/h3-14,26H,1-2H3,(H,22,27)/b24-23+
INCHIAUX=WPAHTPSILQTPGA-WCWDXBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212630
SCANS=1147
102.046165	66.733971
103.053917	2101.842041
103.064598	32.32877
104.04921	4057.510986
104.065269	34.566872
105.045235	761.090698
105.057121	12241.814453
105.070572	121.887253
106.011406	31.579868
106.037354	32.114159
106.058258	120.899017
106.075638	157.677582
107.069336	598.994751
107.073509	602.110901
108.044235	61.925129
108.061943	73.306267
108.080856	1158.148071
110.059776	3288.478516
111.060585	46.859924
116.04882	259.19632
116.051971	84.752342
117.044189	46.679008
117.056633	274.454926
118.052811	506.798676
118.065086	2634.47998
118.072914	85.781479
118.082199	32.046967
119.060272	11593.93457
119.067039	243.821091
119.072464	1524.730469
119.080864	106.986137
120.042145	39.503746
120.055359	14660.522461
120.071739	179.555145
120.080742	42359.109375
120.092056	497.199524
120.098907	78.85463
120.110237	32.378361
121.052483	325.296448
121.063782	67.770531
121.076263	299.769073
121.098763	255.467392
122.079933	33.837257
126.092186	79.779907
129.068436	44.380672
129.102631	93.328674
131.059433	44.136395
131.068298	31.367344
132.066711	325.452026
132.072525	54.720417
132.998413	37.227375
133.066986	63.220482
133.075775	23518.378906
133.089874	235.850784
133.099747	55.875938
134.065063	58.712334
134.07193	584.175476
134.094803	145.253922
134.101059	85.367744
135.09166	6250.976562
135.104858	132.791138
136.09758	645.703491
138.092056	32.664833
145.075089	32.162384
147.089417	48.297054
148.086853	765.42572
154.065903	68.295326
167.073578	67.669991
168.081482	62.547256
169.076859	31.590395
169.089676	316.593079
170.098175	52.812378
171.149368	59.596748
172.090729	32.777687
180.079224	54.381104
181.077042	81.712082
182.088959	71.523857
183.090057	46.793205
183.110672	35.55685
196.085602	177.211273
196.091187	30.994305
196.100418	36.525936
196.112335	34.099815
197.090897	106.559792
197.096649	46.654953
197.107834	146.819412
198.100525	40.892902
198.116425	93.728188
209.096542	70.535789
211.123428	181.455856
212.126953	120.289787
212.131378	452.023132
224.100906	31.426783
224.117615	117.983063
225.127014	44.150265
226.121277	7060.034668
226.133865	52.470375
226.13942	91.493034
239.128647	81.719086
240.136826	613.120544
241.101105	97.318069
241.117157	52.726086
241.124023	30.220703
241.129288	79.137001
241.144882	83276.703125
241.162735	729.706177
241.173065	114.809509
241.188583	30.493753
241.594955	43.257378
241.604523	58.981411
241.624741	39.091057
242.124023	46.841106
242.15976	39.208893
242.175415	54.436855
243.147537	65.663933
243.154434	31.804829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212631
PEPMASS=403.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_1-adamantanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(/N=N/c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1
INCHI=InChI=1S/C25H30N4O/c1-29(2)23-9-7-22(8-10-23)28-27-21-5-3-20(4-6-21)26-24(30)25-14-17-11-18(15-25)13-19(12-17)16-25/h3-10,17-19H,11-16H2,1-2H3,(H,26,30)/b28-27+
INCHIAUX=MBBHMZVPLHUPLJ-BYYHNAKLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212631
SCANS=1148
102.046143	29.984509
103.052322	24.595953
104.05043	28.991047
105.05722	253.733658
105.061974	24.200378
106.06546	1118.952637
107.023804	1225.577759
107.033363	57.818874
107.040062	23.63471
107.059204	125.1577
107.075218	34.911297
108.067955	85.211655
115.054153	762.116394
115.061142	36.538029
116.049461	342.052216
117.056831	78.361183
118.063408	77.589638
119.060684	458.311859
119.073441	49.766479
120.071976	32.978924
120.080917	2607.376709
120.094894	10.667294
121.030441	31.446518
121.097694	103.892769
133.075653	1366.662598
133.086563	56.235813
134.071365	61.148453
134.083481	1662.993286
134.097977	51.627384
135.073029	30.902641
135.079773	49.421234
135.088638	52.421646
140.048843	136.049408
141.049911	61.896729
141.05722	1388.924805
142.052048	44.44175
143.067932	55.82407
144.045364	80.365746
153.043396	40.331528
158.047607	36.542194
169.0522	52.88356
169.067032	49.740665
170.060776	693.110779
170.071899	198.747025
171.053513	118.893333
181.062286	66.379524
198.066666	3998.55127
198.079391	52.852879
198.098541	34.294708
199.06604	116.907234
210.100342	35.331764
211.120911	73.729851
211.124649	37.128109
216.077072	90.140671
224.117661	15.624808
226.072449	442.542175
226.098206	87.377441
238.098526	43.334984
240.133102	27.909555
320.152008	195.700699
321.145233	42.719601
332.129364	68.360825
332.138367	100.055595
346.16571	47.085251
346.170593	88.542023
346.626373	13.022007
346.745819	11.324576
346.99292	15.413559
347.134155	23.837606
347.142639	115.926575
347.16153	26899.044922
347.175385	615.225586
347.182983	93.69838
347.190857	38.384064
347.204956	38.83289
347.216064	19.187761
348.182678	35.757801
348.190948	51.076012
348.915588	17.225378
348.967407	22.586237
349.650452	12.288955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212632
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(cc1)\N=N\c2ccc(N)cc2
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3/b17-16+
INCHIAUX=BVRIUXYMUSKBHG-WUKNDPDISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212632
SCANS=1149
105.032997	95.0
106.065681	117.0
108.051506	78.0
108.984085	27.0
109.028404	4760.290527
109.039268	197.0
109.617905	57.0
109.751137	35.0
115.054474	194.0
116.050346	79.0
117.071136	99.0
119.060806	372.0
120.080597	581.858582
121.088646	822.894531
121.102165	136.0
121.107353	99.0
122.096283	69.0
123.054398	104.0
125.822556	93.0
127.046402	104.0
128.062805	107.0
129.052917	135.0
129.058273	95.0
129.069641	157.0
129.101089	110.0
130.06308	472.0
132.044342	136.0
133.047882	130.0
133.076141	1308.0
133.09137	94.0
133.858917	84.0
135.117493	94.0
135.192352	43.0
140.048965	118.0
142.06665	602.731323
143.036743	93.0
143.072311	788.0
144.066071	151.0
145.066925	101.0
154.047256	79.0
154.068314	182.0
157.052155	173.0
158.061661	233.0
160.073715	288.67511
166.155762	28.0
170.061371	635.0
184.039032	618.192993
190.125244	77.0
196.087723	113.0
197.087463	85.0
199.068527	197.0
200.070862	8523.101562
200.088654	172.0
200.099762	74.0
200.751251	48.0
201.080124	124.509483
201.107452	75.0
201.261169	45.0
201.81636	45.0
202.193604	44.0
203.766647	91.0
214.136581	115.0
220.473221	119.0
224.116821	115.0
225.140778	114.0
228.596954	88.0
242.12738	80.0
255.953842	47.0
293.692841	112.0
303.115112	99.0
333.102417	128.0
334.149536	97.0
348.133911	121.0
348.142731	139.0
348.15152	117.0
348.162476	206.0
348.201324	75.0
348.289246	116.0
348.975464	65.0
349.007751	35.0
349.125122	98.0
349.142731	62.0
349.15155	107.0
349.165588	35865.3125
349.188873	214.307693
349.200867	107.692307
349.221985	67.0
349.356995	72.0
349.433319	72.0
350.076599	48.0
350.085419	41.0
350.114807	108.0
350.141235	108.0
350.154541	319.0
350.200012	92.0
350.226471	103.0
350.237915	241.0
350.263306	192.0
350.291138	78.0
350.326416	55.0
350.421234	104.0
350.476349	49.0
350.491058	29.0
350.602814	55.0
350.720459	26.0
351.114685	96.0
351.2854	90.0
351.338409	55.0
352.384247	33.0
355.463074	26.0
610.140564	95.0
635.621826	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212633
PEPMASS=269.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_formic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(/N=N/c2ccc(NC=O)cc2)cc1
INCHI=InChI=1S/C15H16N4O/c1-19(2)15-9-7-14(8-10-15)18-17-13-5-3-12(4-6-13)16-11-20/h3-11H,1-2H3,(H,16,20)/b18-17+
INCHIAUX=YGCRSQCOTBHTNM-ISLYRVAYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212633
SCANS=1150
105.060219	50.818699
105.069626	7065.856445
105.098602	27.900093
119.059792	499.65741
120.080437	1601.257568
129.069565	1187.742554
131.048752	223.671799
132.043457	241.010437
132.055618	877.89563
133.077072	1496.005737
134.089188	490.187775
155.085251	464.870575
168.074921	186.711197
179.087036	649.163696
179.097076	296.028198
181.08815	4212.161621
184.072983	578.880615
194.096146	809.387451
195.104736	124.860664
196.112091	1011.675171
198.089569	268.306244
209.083664	1525.476074
223.098755	80.787575
224.106232	9984.250977
224.130646	54.396217
373.17334	345.660004
373.202271	74987.929688
373.224274	890.887573
374.907196	23.978621
375.931976	86.060127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212634
PEPMASS=377.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_3,5-dihydroxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(/N=N/c2ccc(NC(=O)c3cc(O)cc(O)c3)cc2)cc1
INCHI=InChI=1S/C21H20N4O3/c1-25(2)18-9-7-17(8-10-18)24-23-16-5-3-15(4-6-16)22-21(28)14-11-19(26)13-20(27)12-14/h3-13,26-27H,1-2H3,(H,22,28)/b24-23+
INCHIAUX=TYVDCJUSQPGNQY-WCWDXBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212634
SCANS=1151
105.069756	1842.702271
106.064217	1423.90918
116.048897	171.557755
117.069664	2898.438232
117.083664	54.179703
118.065544	336.09433
119.036453	122.502151
119.058731	45.369442
119.08532	5694.032227
120.044495	2170.594971
120.080276	2311.815186
121.039413	196.261108
133.074844	1200.29126
134.083832	3629.238281
134.09729	721.123962
145.063354	744.633606
145.100784	265.428345
146.059448	583.743164
148.11203	246.141312
159.116211	1137.344849
159.123413	279.98111
161.095612	1191.852173
161.132736	11902.839844
171.114746	147.369446
172.088196	136.828903
183.09903	133.624817
195.104858	446.669281
196.112595	228.95874
237.117462	439.386658
240.137115	382.170258
241.145538	413.653503
242.125809	329.908875
252.172943	107.188309
280.168549	2704.772949
428.253021	190.238525
429.138519	35.934364
429.20578	178.039398
429.26474	106272.351562
429.288483	2882.253906
429.315247	38.376614
429.428284	93.910461
429.53656	11.0
429.879303	236.50293
430.867462	80.065636
431.024414	13.68759
431.170349	96.885933
431.363586	52.376614
431.418427	107.204582
432.153351	27.0
433.503876	34.935799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212635
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-indole-2-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)c1[nH]c2ccccc2c1
INCHI=InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)
INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212635
SCANS=1152
103.017143	637.847473
107.048103	39.495602
116.069443	636.795288
117.045303	1354.885376
117.050423	59.927769
119.012146	2133.796387
119.024635	91.642548
120.021164	180.884354
135.043716	2480.159912
135.056686	83.29538
145.039902	1974.710083
145.051559	165.858185
162.056107	102.249443
653.581604	42.470516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212636
PEPMASS=303.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine_6-heptynoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCC(=O)Nc1c2ccccc2nc2ccccc12
INCHI=InChI=1S/C20H18N2O/c1-2-3-4-5-14-19(23)22-20-15-10-6-8-12-17(15)21-18-13-9-7-11-16(18)20/h1,6-13H,3-5,14H2,(H,21,22,23)
INCHIAUX=SZDRZBNDSQFAJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212636
SCANS=1153
108.080788	59.680908
109.064568	126.656006
195.066696	30.952717
195.078537	68.363037
195.091583	49598.835938
195.107925	414.939026
195.125626	24.947142
195.540497	39.044033
195.731613	15.127371
195.788742	11.788033
195.870758	19.712397
195.905807	20.093864
195.937042	21.985912
196.032333	29.658325
196.047821	45.496998
196.075806	6860.719727
196.149994	12.777272
196.210922	12.004719
196.29863	16.409412
196.34938	17.211081
196.641174	16.744915
196.669052	43.322922
196.790619	22.192055
196.945007	16.924644
197.00592	24.005909
197.202164	26.150873
197.239655	35.822807
197.406647	13.480462
197.50325	11.325541
197.603485	12.653609
257.118652	40.73608
302.209137	69.864944
303.148804	7344.924805
303.167145	48.371437
304.175812	35.998055
304.207214	34.953468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212637
PEPMASS=350.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine_quinaldic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2ccccc2nc2ccccc12)c1ccc2ccccc2n1
INCHI=InChI=1S/C23H15N3O/c27-23(21-14-13-15-7-1-4-10-18(15)24-21)26-22-16-8-2-5-11-19(16)25-20-12-6-3-9-17(20)22/h1-14H,(H,25,26,27)
INCHIAUX=CVDRQDBHOGCTLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212637
SCANS=1154
103.053078	61.064148
104.049484	157.118668
104.05793	56.598236
105.044502	483.149933
107.085159	87.331535
108.04493	60.657997
115.053871	158.919174
116.049095	129.316711
117.042137	87.796349
117.044502	8484.608398
117.052155	242.041794
117.057442	174.921173
118.045258	439.757385
118.059235	194.480011
119.061203	76.249229
119.086021	51.816948
125.038933	94.177406
125.376282	53.299374
127.054695	154.858536
128.049438	270.102448
128.061707	90.985817
129.044754	590.989502
134.101974	57.008179
135.054657	285.279114
135.116669	190.67804
140.049362	129.188095
141.069946	525.354431
143.07312	125.214012
150.04628	124.577866
151.048538	64.641037
151.053986	8085.866699
151.063187	309.149261
151.087112	61.07568
152.044662	82.402275
152.04953	865.338318
152.056427	126.01535
152.068497	70.721664
152.143234	54.293282
154.064789	192.268173
155.060532	246.79213
155.072861	62.179668
157.082199	52.395683
166.064819	157.628769
166.073029	119.560661
167.061096	280.589691
167.069824	383.954224
167.073593	2831.178955
167.084747	83.856323
168.063156	78.939911
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169.064743	613.060791
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170.059158	109.710518
176.049759	223.801788
177.049561	122.52272
177.057037	2715.954834
177.06366	350.994568
177.072891	69.815559
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178.065079	10138.361328
178.078171	504.55014
178.084244	76.141495
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179.06456	128.558807
179.07341	119.694923
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179.088348	61.862843
180.066132	118.413452
180.07785	78.214928
185.070724	93.137962
192.080841	56.455639
193.075851	1156.314453
193.083313	57.370327
194.05957	65.482773
194.076385	177.893982
194.083679	7072.185059
194.09967	105.686081
194.152145	77.51973
194.975708	64.39341
195.002472	95.875313
195.02565	61.302574
195.037338	61.344181
195.055695	116.125145
195.070877	52.840763
195.078217	455.707428
195.091766	211320.953125
195.10083	1680.834961
195.103683	76.775192
195.108292	2468.255615
195.115021	579.57074
195.121445	351.027344
195.128632	87.37085
195.13562	91.946907
195.152527	66.901878
195.167389	72.51783
195.207306	72.474869
195.448456	62.146858
195.496521	57.350117
195.505585	73.564796
196.019516	73.748795
196.075272	1266.947144
196.081711	143.056427
196.087967	390.363586
196.103409	326.806824
196.120422	51.713959
196.730545	73.592941
204.055344	102.878944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212638
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=n1c3c(c(c2c1cccc2)N)cccc3
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212638
SCANS=1155
103.053719	413.683258
104.057953	48.140182
104.955643	47.671455
105.018669	34.54266
105.047806	29.201681
105.055389	125.262253
105.069725	44370.546875
105.077766	337.73291
105.082527	309.347412
105.088867	67.07753
105.890701	33.219486
106.08371	43.522346
106.092239	56.032871
122.042816	29.241877
129.10228	480.985229
130.103928	56.043919
152.027573	33.573238
152.050049	40.840385
153.009354	312.88205
153.034943	276.295929
167.07428	78.019699
178.066559	179.431885
194.395737	48.040916
194.786148	33.078682
194.905304	40.39629
194.91153	46.173328
194.95256	36.357105
194.971527	54.731625
194.983307	46.173935
194.993347	38.936649
195.020981	43.236717
195.03096	67.403969
195.042084	54.796196
195.054031	151.999344
195.065659	122.686058
195.077423	248.392136
195.09201	224306.28125
195.108307	3892.212402
195.119888	33.806469
195.128952	49.252888
195.188202	65.381683
195.20929	48.348774
195.356949	32.811756
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195.50563	211.155624
195.705109	52.163651
195.868637	30.047009
195.894409	56.597691
195.930618	62.59528
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195.967117	33.369228
195.98996	53.716862
196.004425	60.044559
196.051636	29.754908
196.061356	94.798477
196.075638	30878.265625
196.114914	94.137817
196.128357	79.461159
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196.192551	45.334148
196.205505	32.884895
196.223022	59.496693
196.240814	34.220829
196.265732	39.378162
196.271927	69.869896
196.290405	35.42701
196.298538	30.212839
196.308167	43.299057
196.351959	38.877293
196.373932	36.569592
196.44368	41.681114
196.489395	54.006359
196.519821	35.244614
196.569382	39.572575
196.743942	29.584019
196.754654	43.491493
196.800323	29.768909
196.880463	40.222916
196.963013	29.709641
197.07016	115.525383
198.069153	29.182901
200.064987	40.257999
210.068344	109.919418
210.093307	178.939423
210.100082	31.814989
221.06694	72.60009
221.073639	223.225922
255.125763	202.539474
255.150085	187.69989
255.159912	43.864086
257.12619	45.109726
299.155426	71.802132
326.16272	29.967068
327.054535	42.737118
327.130585	37.34557
327.149292	37873.378906
327.161804	224.521301
327.17157	172.793762
327.179169	71.472618
327.190613	36.590973
328.174896	90.081047
328.187653	34.466854
329.148834	53.166336
329.194366	41.520046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212639
PEPMASS=277.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine_3,3-dimethyl-acrylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)Nc1c2ccccc2nc2ccccc12
INCHI=InChI=1S/C18H16N2O/c1-12(2)11-17(21)20-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-11H,1-2H3,(H,19,20,21)
INCHIAUX=FRICIHORBVOCHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212639
SCANS=1156
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127.053398	24.472088
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196.06337	32.0881
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196.169113	13.615465
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196.338181	120.076904
197.07959	515.500488
312.980682	44.373734
392.696808	31.483929
977.491211	31.136734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212640
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212640
SCANS=1157
105.069725	4110.530762
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197.03627	25.683369
197.088852	93.764793
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197.457214	23.019926
198.078613	40.38921
221.072235	56.114296
355.213684	70.547791
355.22406	40.721542
383.013763	16.770411
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383.187592	76.956833
383.211792	52430.433594
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383.251984	32.107578
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383.794281	17.790169
384.081024	31.239155
384.124359	24.373508
384.140564	19.457676
384.235107	120.256104
384.239868	99.633575
384.253418	23.006664
384.263611	31.664412
384.272766	25.364681
384.327942	17.120237
384.572113	16.479856
384.734467	38.478722
384.860718	18.897745
384.977081	18.77663
385.185944	16.765215
385.500793	24.150852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212641
PEPMASS=264.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-2-piperidone_4-nitrobenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCCNC1=O)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C12H13N3O4/c16-11(14-10-2-1-7-13-12(10)17)8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2,7H2,(H,13,17)(H,14,16)
INCHIAUX=GTZMZFWAKRRMCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212641
SCANS=1158
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803.144775	78.0
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862.751221	78.0
900.371948	79.0
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1005.66095	78.0
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1149.932007	78.0
1160.993774	78.0
1165.900879	78.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212642
PEPMASS=172.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212642
SCANS=1159
105.034012	262.001221
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237.125641	64.58065
238.056046	54.296104
762.284241	28.889025
872.447571	28.889025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212643
PEPMASS=183.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-2-piperidone_cyclopropanecarboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCCNC1=O)C1CC1
INCHI=InChI=1S/C9H14N2O2/c12-8(6-3-4-6)11-7-2-1-5-10-9(7)13/h6-7H,1-5H2,(H,10,13)(H,11,12)
INCHIAUX=CRILHFYXOJSOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212643
SCANS=1160
102.044724	80.456841
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658.747192	122.60569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212644
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HCUARRIEZVDMPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212644
SCANS=1161
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212645
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212645
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1165.965088	99.0
1180.705811	99.0
1194.605225	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212646
PEPMASS=201.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-o-hexadecyl-sn-glycero-3-phosphocholine_quinaldic-acid [M+H]+
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INCHIAUX=SJGFVVGPTAFAQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212646
SCANS=1163
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687.398193	43.859776
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840.075684	129.85463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212647
PEPMASS=219.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-o-hexadecyl-sn-glycero-3-phosphocholine_2,6-dichloroisonicotinic-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HBFLVNYJAVVALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212647
SCANS=1164
103.054245	4345.953125
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177.0672	661.357422
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342.789001	52.722878
532.640442	57.381454
571.5755	52.722878
669.350647	49.280457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212648
PEPMASS=208.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-o-hexadecyl-sn-glycero-3-phosphocholine_1-adamantanecarboxylic-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RMRZPLJAVNSFCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212648
SCANS=1165
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1197.016846	76.429794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212649
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-o-hexadecyl-sn-glycero-3-phosphocholine_trans-2-methyl-2-butenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(C)C
INCHI=InChI=1S/C7H13NO/c1-5-6(2)7(9)8(3)4/h5H,1-4H3/b6-5+
INCHIAUX=HAMRQYYOCABESP-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212649
SCANS=1166
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212650
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-o-hexadecyl-sn-glycero-3-phosphocholine_1,5-dimethyl-1h-pyrazole-3-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N(C)C)nn1C
INCHI=InChI=1S/C8H13N3O/c1-6-5-7(9-11(6)4)8(12)10(2)3/h5H,1-4H3
INCHIAUX=RXZVEBOISZLPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212650
SCANS=1167
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192.13797	24004.292969
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234.18486	22726.365234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212651
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,3-diphenylguanidine_pyruvic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AWRBHRWEDZJEJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212651
SCANS=1168
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212652
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212652
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212653
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,3-diphenylguanidine_undecanoic-acid_decanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DUGNTCYVRXUEKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212653
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119.074699	667.936951
195.090408	4862.671387
212.118729	8666.561523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212654
PEPMASS=534.404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212654
SCANS=1171
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311.13443	27.011648
311.15918	11.212429
311.318604	12.221309
311.448853	17.205179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212655
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OHMYHSINOJAJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212655
SCANS=1172
105.047127	1044.096558
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195.090408	4862.671387
212.118729	8666.561523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212656
SCANS=1173
103.055435	230.741974
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212657
PEPMASS=278.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=SAOARDGIWWNRBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212657
SCANS=1174
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212658
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ATWGSUSHXGCYON-GIDUJCDVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212658
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212659
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=KSZYUSSYLFGLFF-AERZKKPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212659
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352.364075	33.521088
353.364868	14.191262
354.357574	18.269968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212660
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YOLQSHUIGFHJJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212660
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434.925323	13.0
440.958099	13.0
455.275787	13.0
463.621338	13.0
473.790222	13.0
500.338104	13.0
514.750183	13.0
525.358093	13.0
527.028442	13.0
533.852173	13.0
570.271423	13.0
573.482849	13.0
621.412781	13.0
652.147827	13.0
653.429688	13.0
677.858154	13.0
688.641785	11.0
738.744202	13.0
740.746887	13.0
756.743896	13.0
761.197266	13.0
769.794922	13.0
778.440125	13.0
800.030884	13.0
813.925049	13.0
814.890076	13.0
834.996033	13.0
842.41156	13.0
843.13855	13.0
844.884521	13.0
898.857666	13.0
935.002686	13.0
936.241394	13.0
1063.956543	13.0
1071.466187	13.0
1080.458252	13.0
1100.228882	13.0
1100.622314	15.0
1101.616699	13.0
1114.020142	13.0
1158.378296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212661
PEPMASS=226.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_isovaleric-acid_tiglic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)NC(=N)NC(=O)CC(C)C
INCHI=InChI=1S/C11H19N3O2/c1-5-8(4)10(16)14-11(12)13-9(15)6-7(2)3/h5,7H,6H2,1-4H3,(H3,12,13,14,15,16)/b8-5+
INCHIAUX=GIMPODOENAAFOP-VMPITWQZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212661
SCANS=1178
101.768707	58.0
102.055695	91.0
113.409241	58.0
117.704201	60.0
126.0923	104.0
127.709412	58.0
127.926041	58.0
129.103333	1487.75
135.060974	66.0
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148.277725	64.0
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161.320786	60.0
170.057816	106.0
175.420547	60.0
177.163895	100.0
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185.094208	236.0
186.052719	60.0
188.321838	60.0
194.871719	120.0
195.650818	60.0
196.204819	60.0
198.090271	125.0
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202.556015	58.0
210.117874	120.0
210.131531	144.0
213.087875	105.0
216.549927	60.0
220.151733	58.0
222.910095	64.0
224.074677	58.0
226.11998	95.0
227.137848	265.0
228.184082	58.0
231.183167	58.0
232.80986	60.0
241.112396	239.0
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246.413162	60.0
271.179535	138.0
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273.156494	61.0
275.205811	58.0
284.347656	66.0
302.806091	58.0
303.604675	58.0
304.492004	60.0
348.27774	60.0
348.430176	60.0
352.546692	58.0
366.62735	60.0
376.972229	58.0
388.153839	60.0
426.874176	60.0
443.597137	58.0
459.374786	58.0
471.313934	58.0
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492.802612	58.0
495.987488	58.0
502.669647	58.0
520.802979	60.0
525.501709	58.0
526.841919	60.0
527.310669	58.0
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556.876648	60.0
586.145935	60.0
598.069702	60.0
624.771729	58.0
648.164429	58.0
648.340393	60.0
654.176147	58.0
698.993774	60.0
714.190002	60.0
723.943909	60.0
732.913269	58.0
733.440613	60.0
738.724304	58.0
786.302551	58.0
792.091187	58.0
793.347046	58.0
801.134033	60.0
813.736816	60.0
894.236389	60.0
934.296448	58.0
990.734863	58.0
1031.888184	58.0
1061.050659	58.0
1108.283813	58.0
1117.253174	60.0
1158.212524	60.0
1160.715332	58.0
1195.973511	60.0
1197.777344	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212662
PEPMASS=226.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_isovaleric-acid_gamma-pentenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCC(=O)NC(=N)NC(=O)CC(C)C
INCHI=InChI=1S/C11H19N3O2/c1-4-5-6-9(15)13-11(12)14-10(16)7-8(2)3/h4,8H,1,5-7H2,2-3H3,(H3,12,13,14,15,16)
INCHIAUX=LTODCJHHQBXQLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212662
SCANS=1179
110.021751	757.814636
111.016563	106.040733
111.054909	42587.148438
111.068672	357.653015
111.092209	1288.215576
112.049713	208.714874
114.091476	426.627655
123.091331	898.878235
124.07608	232.467926
124.111877	438.00705
124.373367	55.251438
125.070976	296.389008
129.068192	382.87674
129.102097	1407.200317
139.050323	25023.511719
139.086411	7378.54248
140.123398	89.550652
142.134354	542.421387
155.082092	604.8927
167.082321	28147.160156
169.097778	311.345703
181.133316	101.24099
195.113144	74235.46875
195.130768	347.489532
195.233032	35.703133
195.527695	47.619747
195.784225	25.083813
195.809647	29.071018
196.0672	39.058224
196.178421	17.479633
197.128799	1434.772583
197.265381	28.126892
239.165985	525.072815
240.1707	25554.341797
240.185974	183.776871
241.737869	27.591385
393.481842	10.718277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212663
PEPMASS=226.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_2-methylvaleric-acid_methacrylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C)C(=O)NC(=N)NC(=O)C(C)CCC
INCHI=InChI=1S/C11H19N3O2/c1-5-6-8(4)10(16)14-11(12)13-9(15)7(2)3/h8H,2,5-6H2,1,3-4H3,(H3,12,13,14,15,16)
INCHIAUX=PSRXMTZMEVJMKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212663
SCANS=1180
110.965561	85.597023
112.11898	50.350307
119.035988	91.60424
134.059128	81.33181
179.067154	82.79969
181.068146	805.075073
181.097473	372.496521
195.115158	66.44944
198.122696	398.044189
226.15419	472.388458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212664
PEPMASS=254.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_methacrylic-acid_octanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C)C(=O)NC(=N)NC(=O)CCCCCCC
INCHI=InChI=1S/C13H23N3O2/c1-4-5-6-7-8-9-11(17)15-13(14)16-12(18)10(2)3/h2,4-9H2,1,3H3,(H3,14,15,16,17,18)
INCHIAUX=QBGXVKUEYMFBAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212664
SCANS=1181
119.03643	308.636261
134.06102	3205.479004
183.076309	1176.820068
227.117355	200.930328
228.133804	327.74646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212665
PEPMASS=272.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_octanoic-acid_3-methoxypropanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)NC(=N)NC(=O)CCOC
INCHI=InChI=1S/C13H25N3O3/c1-3-4-5-6-7-8-11(17)15-13(14)16-12(18)9-10-19-2/h3-10H2,1-2H3,(H3,14,15,16,17,18)
INCHIAUX=SQFQBEGVQFSHDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212665
SCANS=1182
105.070511	508.311737
129.101669	942.725281
133.065674	1455.293457
160.112915	78.593376
178.124313	218.123077
190.124161	405.662476
235.180969	1099.727173
261.161072	174.887695
306.219666	168.959442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212666
PEPMASS=254.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_crotonic-acid_octanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)NC(=N)NC(=O)CCCCCCC
INCHI=InChI=1S/C13H23N3O2/c1-3-5-6-7-8-10-12(18)16-13(14)15-11(17)9-4-2/h4,9H,3,5-8,10H2,1-2H3,(H3,14,15,16,17,18)/b9-4+
INCHIAUX=HMAAZTVWDFLZSC-RUDMXATFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212666
SCANS=1183
100.075241	40.522949
100.11187	93.98114
103.053886	40.15073
103.122925	119.48745
104.473625	23.679346
109.056282	22.808475
110.096481	1110.759888
112.075912	451.659576
123.018402	36.266685
126.091217	22.710413
127.086121	36.217251
128.107101	1856.847046
128.11647	23.972113
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129.108871	71.98526
129.113602	385.854858
129.119858	56.240086
130.098526	90.528618
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130.125153	46.312523
133.125854	23.414415
137.503174	24.355959
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140.022919	161.752884
140.096207	80.849678
140.104874	371.684937
140.107239	8722.492188
140.11821	215.030624
141.116882	26.658012
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142.122971	90.163239
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150.712692	22.573597
151.52359	26.200703
156.145889	84.928482
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176.862991	26.079132
181.056641	23.441326
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184.888748	22.993761
185.156662	29.34623
185.165436	4819.884277
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441.561798	24.469181
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497.7099	23.362602
519.585022	24.980003
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539.155457	25.266325
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602.641479	26.29817
607.696106	24.065374
632.205566	23.635412
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665.91217	23.494812
673.828491	23.399609
692.398804	24.541925
704.619019	23.133324
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744.421143	23.380014
751.327515	24.461248
751.568665	23.164328
779.342102	25.487139
781.535889	25.771915
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800.282715	25.802143
804.694214	23.485294
807.673035	23.394684
834.11322	25.849508
864.153076	24.914593
887.504578	24.066706
888.272156	25.606537
942.668274	23.911846
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1006.577393	23.133007
1033.301392	23.68951
1079.444824	23.274496
1121.267578	25.596333
1121.709351	23.679203
1126.174438	23.54977
1156.972778	23.485294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212667
PEPMASS=240.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guanidine_trans-2-pentenoic-acid_2-methylvaleric-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC/C=C/C(=O)NC(=N)NC(=O)C(C)CCC
INCHI=InChI=1S/C12H21N3O2/c1-4-6-8-10(16)14-12(13)15-11(17)9(3)7-5-2/h6,8-9H,4-5,7H2,1-3H3,(H3,13,14,15,16,17)/b8-6+
INCHIAUX=YOWJWTGZAPREST-SOFGYWHQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212667
SCANS=1184
103.123116	47.433502
112.35463	356.429321
114.091743	876.09729
119.057999	87.525383
126.091476	26597.992188
126.10379	436.479309
129.101196	33731.753906
129.113571	175.03978
129.762283	183.330032
130.112473	40.551579
131.240692	11.253839
139.989777	55.835835
156.150116	146.681015
169.097565	48.241703
171.150269	9217.238281
174.315628	180.689682
196.099304	59.786583
196.117065	316.408234
197.128464	616.495361
198.124496	104.289871
241.131287	62.174633
241.154221	1541.65271
241.160553	65.024742
242.18364	498.743958
242.189133	564.588562
526.540894	181.644516
715.012939	180.269577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212668
PEPMASS=228.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_3-hydroxy-butyric-acid_crotonic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)N(C)C(=N)NC(=O)CC(C)O
INCHI=InChI=1S/C10H17N3O3/c1-4-5-9(16)13(3)10(11)12-8(15)6-7(2)14/h4-5,7,14H,6H2,1-3H3,(H2,11,12,15)/b5-4+
INCHIAUX=XNQJUQXYCONLKV-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212668
SCANS=1185
100.111382	98.948418
103.1231	27.242479
109.064758	10.736163
110.095955	176.576141
112.075516	100.249077
112.085426	12.915452
112.112488	28.836969
113.070763	38.363323
115.836815	58.243927
124.003265	41.190468
126.074188	16.410276
126.0905	41.873482
126.126297	75.567345
128.106583	574.262512
128.120193	11.0384
129.091797	18.525005
129.101898	6752.85498
129.11055	95.87661
129.11496	20.278585
129.121399	63.240372
129.156067	34.071804
130.098526	91.952042
138.090805	41.682171
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140.106094	4042.273193
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140.121933	24.833181
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153.011612	10.270881
155.115189	31.512272
155.118607	168.058151
156.149643	356.097717
168.056747	36.344719
169.038605	25.906347
174.157745	23.64522
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351.874481	51.281422
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405.219604	26.62018
436.834961	23.904482
457.948425	23.626921
471.054749	22.161627
472.036987	22.98522
500.067352	25.859005
520.61676	38.079948
554.536865	47.919186
564.911194	54.359062
611.603943	23.9506
628.183533	22.750097
662.541504	16.643745
697.963501	60.180641
735.210449	33.035793
748.19635	36.860554
749.502869	59.798332
757.850403	26.169405
773.65271	22.763721
792.40979	25.929989
795.578491	34.364883
815.028259	46.354771
829.638489	57.096741
856.469727	16.484699
981.343323	58.762302
1008.869385	26.285067
1031.684814	25.714645
1074.391968	16.583792
1129.991333	57.748787
1130.054688	34.896099
1177.618286	47.130524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212669
PEPMASS=228.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_crotonic-acid_3-methoxypropanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)NC(=N)N(C)C(=O)CCOC
INCHI=InChI=1S/C10H17N3O3/c1-4-5-8(14)12-10(11)13(2)9(15)6-7-16-3/h4-5H,6-7H2,1-3H3,(H2,11,12,14)/b5-4+
INCHIAUX=QQVHKGASDIADIA-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212669
SCANS=1186
100.07515	101.408058
101.071465	73.366287
103.121979	138.728088
107.085197	282.248871
108.086952	41.657372
109.100883	233.634216
110.095833	320.373505
110.105995	52.257061
111.11731	173.516724
112.084061	29.564283
114.090904	614.510864
115.094231	58.25103
123.103531	63.943882
124.1138	22.755421
127.085396	39.267338
128.105759	317.246155
128.465851	23.4937
128.796829	31.695078
128.83461	34.583733
128.888412	24.565491
128.929428	21.785666
128.936356	21.796375
128.961533	24.042112
128.995956	23.987995
129.027115	41.52705
129.036453	40.964119
129.050568	51.655746
129.062332	55.027439
129.075256	80.082214
129.08699	156.200974
129.094467	22.284286
129.102036	169256.6875
129.110031	43.271759
129.115311	2529.365234
129.124573	29.679384
129.186798	27.584005
129.192535	27.91127
129.204239	31.015491
129.280533	28.201427
129.432159	238.890533
129.439072	173.719421
129.589249	23.489063
129.645584	36.55724
129.685516	33.08448
129.725037	40.076473
129.776703	22.00559
129.830627	22.409401
129.837204	28.892673
129.84642	32.717182
129.882004	31.960424
129.898605	25.595596
129.908813	30.92334
129.917068	49.098625
129.936737	48.126682
129.956757	22.619371
129.982346	27.482653
130.062302	33.217049
130.071198	26.111879
130.098801	643.560486
130.115677	70.111
130.125992	98.336342
130.221176	24.189997
130.243851	33.849384
130.259293	32.409576
130.281494	26.75495
130.290161	30.513931
130.969971	22.294514
135.117081	407.987183
136.119904	50.864948
142.123474	204.168243
147.112457	39.800072
152.142746	504.61261
153.127075	237.052414
153.147644	23.769825
156.138	67.656311
156.151474	25.967617
156.173355	74.790192
157.140472	25.852463
174.159958	393.272125
175.164398	37.360287
180.174667	2323.013916
180.183731	33.057507
180.204483	24.982777
198.184998	11626.895508
198.196762	70.517281
198.202011	103.59491
198.212708	24.242779
199.182251	38.088783
199.200562	59.140415
210.18576	31.105444
255.242935	59.531734
281.221405	2156.579102
281.234039	81.714615
326.235413	24.973213
326.250732	27.719006
326.280365	25066.433594
326.295624	38.309174
326.300323	173.253815
326.310394	22.401791
326.329193	23.639086
326.340179	24.142269
326.471649	22.65645
327.29953	94.731659
327.307281	22.224291
327.315674	54.514965
327.325409	34.128418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212670
PEPMASS=226.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_isovaleric-acid_crotonic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)N(C)C(=N)NC(=O)CC(C)C
INCHI=InChI=1S/C11H19N3O2/c1-5-6-10(16)14(4)11(12)13-9(15)7-8(2)3/h5-6,8H,7H2,1-4H3,(H2,12,13,15)/b6-5+
INCHIAUX=OYVHPVZZVPFXHU-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212670
SCANS=1187
101.069473	105.201729
107.084625	225.088272
121.100876	87.1707
129.1017	2188.873779
129.114426	44.011913
140.105927	63.698204
149.131927	321.429932
167.144058	50.930267
196.170181	45.652412
224.200745	4697.219727
224.211487	16.405405
224.218796	49.1273
283.27478	5064.983887
283.290192	31.635174
284.286346	89.267456
295.237549	1676.844604
354.312103	1174.547241
355.283691	131.752686
355.335236	89.877037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212671
PEPMASS=226.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_propanoic-acid_trans-2-hexenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC/C=C/C(=O)N(C)C(=N)NC(=O)CC
INCHI=InChI=1S/C11H19N3O2/c1-4-6-7-8-10(16)14(3)11(12)13-9(15)5-2/h7-8H,4-6H2,1-3H3,(H2,12,13,15)/b8-7+
INCHIAUX=DCMABUWXHSOACB-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212671
SCANS=1188
105.069122	1530.684692
107.08654	118.789375
129.101929	3065.146729
129.111938	136.422363
129.125671	15.565729
133.052933	28.635435
133.064316	6132.307129
133.077255	104.407928
156.150589	95.13974
160.112305	62.914562
178.121643	774.917725
190.12207	2142.655762
190.927063	18.410669
235.180191	2607.882812
261.16217	191.912643
306.218384	1322.544922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212672
PEPMASS=461.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)[C@@H]3C(\O)=C(\C(N)=O)C(=O)[C@@]4(O)C(/O)=C2/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H]34
INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212672
SCANS=1189
100.076851	769.327637
114.090599	254.077316
119.600624	70.304085
128.105759	58.885944
136.51033	13.499105
142.122269	67.835457
149.957672	66.403999
156.13797	30.628206
156.175552	20.644196
198.18541	1174.456787
283.458679	75.619904
312.080994	26.182341
330.182159	26.182341
350.602814	46.76704
364.47699	47.20364
408.108154	24.365269
481.22644	49.446056
512.592102	36.158886
523.617126	44.786015
581.682861	30.123314
595.062195	70.179558
609.074219	29.850639
628.215149	44.786015
672.409729	28.652658
754.947571	43.932236
762.561707	11.95577
781.009033	51.402382
822.578247	72.968582
828.55304	43.320385
889.546204	70.683395
986.626099	43.282547
1017.529541	72.233719
1100.454834	16.879396
1140.640991	32.548672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212673
PEPMASS=625.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_trans-2-hexenoic-acid_tiglic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C(\C)C(=O)N(C)[C@@H]1C(O)=C(C(=O)NC(=O)/C=C/CCC)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
INCHI=InChI=1S/C32H36N2O11/c1-6-8-9-13-17(36)33-29(42)20-25(38)23(34(5)30(43)14(3)7-2)22-26(39)21-19(27(40)32(22,45)28(20)41)24(37)18-15(31(21,4)44)11-10-12-16(18)35/h7,9-13,21-23,26,35,38-40,44-45H,6,8H2,1-5H3,(H,33,36,42)/b13-9+,14-7+/t21-,22-,23+,26+,31-,32+/m1/s1
INCHIAUX=OUOMLQWBFHFXMZ-QACOOOLDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212673
SCANS=1190
147.065338	3917.061523
147.080414	74.331596
148.071182	109.670631
148.408737	15.83174
149.044647	1754.456299
149.054871	64.733612
149.061386	102.598503
165.075226	54.578285
167.056946	127.535484
207.030899	264.298218
209.013245	71.334183
221.084259	4453.948242
221.102905	37.783329
221.12674	28.150099
222.092178	89.13945
223.064514	86.816818
223.074142	42.303177
223.081711	214.737473
225.043243	153.084854
239.095215	509.999939
241.093475	49.335342
266.99823	819.203369
267.990875	22.841026
281.050354	2092.281982
283.045898	156.841095
285.003235	47.805099
285.009766	214.98288
287.006561	36.353374
295.105621	51.501881
297.085907	23.665651
299.060181	193.911835
299.07785	63.679905
327.961182	44.364517
341.014526	22.368807
344.979156	44.293468
355.069702	10699.1875
355.083435	327.800079
355.086823	39.571609
355.093811	93.659821
355.110809	10.661715
355.119019	10.466505
357.074982	15.050849
358.067719	35.462963
371.101562	774.988708
373.080902	169.013504
400.983551	74.160797
401.98819	62.669559
415.037811	574.914124
416.034363	215.210724
487.075897	30.708479
489.056183	515.42041
491.045441	80.074928
577.127441	1121.825317
578.13269	301.754639
579.115906	83.901367
579.126526	252.504044
593.158691	318.35849
594.150696	56.037495
594.172302	52.621033
609.84967	14.527122
610.183655	17905.322266
610.209229	84.936531
610.220337	61.83997
610.231873	12.172357
610.241394	12.526704
610.314209	26.758804
611.013794	27.495388
611.249756	10.789877
611.758362	33.453255
612.210388	101.727539
612.244202	14.905315
612.258118	35.473141
612.45282	15.476732
612.740967	14.562516
613.047485	35.802254
613.175415	30.013487
613.308167	11.312347
613.779297	20.681263
615.200745	19.191618
615.679199	12.808262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212674
PEPMASS=611.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_pyruvic-acid_5-hexynoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCC(=O)N(C)[C@@H]1C(O)=C(C(=O)NC(=O)C(C)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
INCHI=InChI=1S/C30H30N2O12/c1-5-6-7-11-15(35)32(4)21-20-24(38)19-17(22(36)16-13(29(19,3)43)9-8-10-14(16)34)25(39)30(20,44)26(40)18(23(21)37)28(42)31-27(41)12(2)33/h1,8-10,19-21,24,34,37-39,43-44H,6-7,11H2,2-4H3,(H,31,41,42)/t19-,20-,21+,24+,29-,30+/m1/s1
INCHIAUX=OIYSWLBSAFKHJG-KCISUGHVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212674
SCANS=1191
103.086304	115.0
103.12458	101.0
129.103027	438.0
163.265274	39.0
173.180588	111.0
174.159592	254.0
176.055023	122.0
185.089371	70.0
186.154999	25.0
196.103149	90.0
264.060272	72.0
276.095215	109.0
327.226471	67.0
337.156464	115.0
350.155945	104.0
381.069183	11.0
495.036713	44.0
509.205383	81.0
527.246033	116.0
536.195007	53.0
553.228516	43.0
554.232788	160.0
563.243896	44.0
564.220886	143.0
566.192444	106.0
567.224365	68.0
580.157349	56.0
580.274597	92.0
596.185303	73.0
596.242432	294.0
596.256348	95.0
596.273499	91.0
597.22113	124.0
597.966003	50.0
598.177246	87.0
598.203003	126.629768
598.232056	221.631149
598.257935	68.0
598.288208	2830.0
598.316589	402.0
598.342407	32.0
599.234375	253.07692
599.247803	99.0
599.787842	46.0
601.273438	27.0
601.523804	26.0
676.325134	97.0
1041.232788	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212675
PEPMASS=613.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_crotonic-acid_hexanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C=C/C(=O)NC(=O)C1=C(O)[C@@H](N(C)C(=O)CCCCC)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O
INCHI=InChI=1S/C31H36N2O11/c1-5-7-8-13-17(36)33(4)23-22-26(39)21-19(24(37)18-14(30(21,3)43)11-9-12-15(18)34)27(40)31(22,44)28(41)20(25(23)38)29(42)32-16(35)10-6-2/h6,9-12,21-23,26,34,38-40,43-44H,5,7-8,13H2,1-4H3,(H,32,35,42)/b10-6+/t21-,22-,23+,26+,30-,31+/m1/s1
INCHIAUX=OMXGAJXPNNXHCC-ZSFQBINKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212675
SCANS=1192
100.065269	10.411305
100.075478	13653.661133
100.085838	314.60318
100.089478	27.595699
100.111595	89.364166
100.992882	21.931217
101.082664	437.483917
101.092957	25.574287
102.538582	18.144306
105.068321	71.564255
107.084915	908.203186
107.094421	19.149738
109.100281	515.869141
111.079887	720.819153
111.116333	2069.163818
112.111572	21.690722
114.090988	18569.712891
114.099777	872.601074
114.105522	32.562222
114.127434	181.167938
114.143867	31.753147
115.088943	38.165295
116.106544	554.080139
125.131828	19.896364
126.091423	47.77409
126.816292	17.831497
128.106934	11340.835938
128.120148	25.30154
130.123138	278.488159
130.960037	16.693054
135.117371	1969.875488
137.132629	36.746925
142.122345	6624.243652
142.134354	33.624619
142.140503	13.775221
143.12204	103.152641
153.127579	390.035156
153.135422	34.259327
156.137924	2411.817627
156.150116	113.218361
156.157806	15.916101
156.174347	593.388184
168.138229	38.954292
170.190475	14.780871
198.027008	13.914263
198.136765	18.053686
198.167114	28.179613
198.185333	28758.035156
198.198364	430.377167
198.203781	135.077972
198.212555	32.089375
198.39653	12.019442
199.176819	49.825336
199.214478	161.46376
199.497986	23.332115
260.768066	26.280062
430.659454	16.954931
434.409302	18.644852
439.517792	30.341391
524.566345	21.775036
562.01825	10.071694
624.333496	10.799165
777.659302	10.869569
789.61792	22.525158
840.276062	24.767155
863.876831	21.89632
864.94812	16.635281
924.49054	15.045357
966.916321	30.361845
1007.035889	11.962706
1007.315002	21.888817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212676
PEPMASS=599.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_trans-2-hexenoic-acid_propanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC/C=C/C(=O)NC(=O)C1=C(O)[C@@H](N(C)C(=O)CC)[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O
INCHI=InChI=1S/C30H34N2O11/c1-5-7-8-12-15(34)31-28(41)19-24(37)22(32(4)16(35)6-2)21-25(38)20-18(26(39)30(21,43)27(19)40)23(36)17-13(29(20,3)42)10-9-11-14(17)33/h8-12,20-22,25,33,37-39,42-43H,5-7H2,1-4H3,(H,31,34,41)/b12-8+/t20-,21-,22+,25+,29-,30+/m1/s1
INCHIAUX=FCHCYUUYYGFAEB-PQIRNRGSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212676
SCANS=1193
100.075363	17711.46875
100.085289	131.485947
100.111977	380.964752
101.082962	893.964478
107.085045	692.034546
111.080666	753.532837
114.090965	11973.337891
114.10154	375.585388
114.126816	54.078854
116.107025	745.353455
121.100723	616.945129
123.118187	304.642212
125.095184	249.186005
125.130821	963.504578
126.089394	100.719574
128.106781	8914.583008
128.120758	387.710419
142.122452	8281.214844
149.131683	1686.051514
156.139114	4013.796387
167.144318	164.23233
170.154617	1749.640747
170.166199	49.643658
170.190567	812.61853
194.19342	98.722076
212.201004	25470.90625
212.216217	272.761383
212.968414	23.732981
213.427063	35.55489
213.443604	24.388847
213.811737	33.130585
698.606812	73.799706
1024.635986	15.472961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212677
PEPMASS=142.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxytetracycline_9-decenoic-acid_trans-2-hexenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC/C=C/C(=O)N(C)C
INCHI=InChI=1S/C8H15NO/c1-4-5-6-7-8(10)9(2)3/h6-7H,4-5H2,1-3H3/b7-6+
INCHIAUX=VRMAYTVPFSSPPP-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212677
SCANS=1194
100.074776	2615.813721
102.091583	3916.115967
109.101082	672.999634
114.091972	893.645874
116.107025	6295.896973
116.122932	15.550922
117.615479	53.514786
128.106415	229.310944
129.10994	66.07328
130.122757	3694.226074
130.134888	60.004948
144.138214	613.153564
158.153793	373.332794
166.159409	100.739304
168.174576	773.533997
170.354813	16.931589
172.170395	178.922394
186.185791	2027.542358
196.206741	302.802368
211.540588	43.00071
212.19902	122.951797
213.204987	72.622849
214.135239	31.425068
214.170059	223.194656
214.192612	142.757217
214.202698	274.030426
214.217026	175057.109375
214.233978	6235.443848
214.41597	81.769356
214.453491	34.610035
214.524658	33.064217
214.641129	299.714142
214.649628	524.898132
214.878372	79.0075
214.905396	22.954088
214.949219	30.214312
214.971161	12.416032
215.002106	26.384729
215.055069	85.209496
215.109344	48.88826
215.141174	92.559753
215.163803	59.942657
215.192856	22.201662
215.251389	21.139837
215.31456	29.355745
215.367996	42.4496
215.377213	19.311735
215.399109	14.516472
215.644669	34.228977
215.700989	39.302753
215.783081	14.346867
215.798798	21.931459
215.869598	10.677691
215.925903	37.417698
215.982315	36.525639
216.227432	125.412071
216.568207	16.545351
216.659821	45.556885
216.79361	28.341007
217.662262	81.302841
294.080566	62.994186
368.578369	83.794693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212678
PEPMASS=172.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_methacrylic-acid_octanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)N(C)C
INCHI=InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3
INCHIAUX=VHRUBWHAOUIMDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212678
SCANS=1195
103.054054	76.644325
103.318581	23.231855
104.048836	634.748352
105.056984	772.453308
106.058075	15.913858
107.072105	66.476311
107.15937	17.033236
108.043098	16.257847
110.059738	337.649811
110.09568	16.331823
111.054794	108.639931
111.662865	30.157845
114.091232	141.088242
115.085716	42.373638
117.056427	18.019295
118.053116	34.250259
118.064934	336.618591
119.05999	825.568604
119.072449	65.631905
120.054787	910.656189
120.058571	155.899109
120.080368	2867.554443
120.087791	28.36515
120.095024	28.62237
120.334007	17.134399
121.075569	22.727266
121.087479	407.018768
122.683357	16.343006
126.090729	5282.211426
126.105606	38.743774
126.128609	49.222431
127.090561	17.457581
129.101471	6273.453125
129.110977	24.264589
129.120514	263.899719
130.264359	19.664516
132.0681	20.729475
133.075394	2743.743896
133.082184	116.646385
133.087036	19.404196
133.097412	17.589676
134.077133	76.788795
135.090637	508.914185
139.049698	269.847595
139.055237	15.83829
139.085281	28.33124
140.072113	20.39465
140.104019	19.83354
147.093109	15.462264
148.085876	128.685211
156.148666	24.536087
162.000809	20.722202
162.631485	17.259323
167.080963	125.315498
171.148453	1075.285034
171.154434	32.667931
176.9039	17.051998
182.082184	16.697166
195.090286	22.484974
195.110107	24.831135
195.113129	445.635406
196.098541	15.762273
196.132584	21.724884
197.122421	38.351036
210.946915	16.235794
212.13147	36.831055
226.11319	15.250345
226.12149	235.111435
240.136887	26.319323
240.149796	37.435295
240.171021	73.593315
240.178711	17.924686
241.144562	6401.573242
241.154282	66.706444
241.158325	35.437748
241.165024	56.8036
241.595718	16.912312
242.103058	15.448448
242.184143	146.614136
242.20256	15.652053
265.23056	17.123045
316.592163	15.466847
322.09317	15.301705
330.159485	26.692482
383.476776	16.620152
462.044769	28.616652
490.448822	28.913248
516.025879	26.161474
517.81134	27.690506
589.619019	32.463211
610.936096	16.884583
636.699036	28.616652
659.794983	21.094995
662.977783	17.420654
668.732605	16.35671
682.629211	32.026711
683.039673	30.552759
746.117432	17.48064
750.63739	15.642682
767.234497	31.261686
776.01239	18.404947
778.604675	17.355364
807.869141	25.409536
850.395081	31.155869
876.683472	17.367472
899.034119	15.847755
960.340881	47.173824
964.218994	17.274012
971.979126	30.157845
991.149536	31.698185
1043.990845	32.517807
1048.542603	16.390814
1057.124512	19.195656
1072.396484	15.245824
1194.582275	16.501368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212679
PEPMASS=369.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_3-hydroxy-butyric-acid_propanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(C)c1ccc(/N=N/c2ccc(NC(=O)CC(C)O)cc2)cc1
INCHI=InChI=1S/C20H24N4O3/c1-4-20(27)24(3)18-11-9-17(10-12-18)23-22-16-7-5-15(6-8-16)21-19(26)13-14(2)25/h5-12,14,25H,4,13H2,1-3H3,(H,21,26)/b23-22+
INCHIAUX=HCMZEKNHAKMCCV-GHVJWSGMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212679
SCANS=1196
101.425117	35.130665
103.052826	83.064713
104.04834	549.31665
105.042976	29.209867
105.057182	1483.537842
106.055321	349.477844
107.071312	44.687809
108.08065	78.637405
110.060654	184.270523
111.054268	427.379333
112.894386	19.927721
114.090355	277.353699
118.051788	53.860798
118.064461	380.724579
119.059822	1931.032227
119.072136	141.039413
120.055298	2533.834961
120.065132	829.073425
120.080032	4261.06543
121.088478	163.242783
126.038177	33.116196
126.091293	2816.45459
129.101974	3724.658691
130.521698	21.896887
132.067322	26.131277
132.780182	20.561213
133.075577	4360.007324
133.093933	23.252283
134.073196	79.358162
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139.05162	72.300209
148.087265	83.806763
155.445984	29.303408
167.081085	80.095352
171.149216	611.958069
195.112274	741.572449
196.098511	46.693577
197.127945	182.285919
212.131653	22.417971
213.143906	22.478556
223.12352	44.207218
225.137314	26.601412
226.12088	426.776886
226.140182	39.36047
226.146973	34.165348
230.448166	37.82584
240.128204	64.214348
241.133163	502.707886
241.144272	12672.292969
241.157196	63.281036
241.163864	38.225094
241.172638	178.068375
241.182907	16.168882
241.275146	11.688731
242.159607	17.710236
242.18811	56.289906
242.440384	11.983269
242.81485	29.062025
290.525513	15.016258
335.35083	17.790945
350.614716	33.341187
358.219421	40.62878
358.385925	17.615944
404.360229	24.687439
439.307159	34.520779
441.865387	13.807871
632.979248	29.763708
750.224365	35.437523
853.292175	57.104698
877.520752	19.578211
894.218323	49.559204
909.51825	19.382105
951.948914	36.188881
952.142761	30.248949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212680
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(cc1)\N=N\c2ccc(N)cc2
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3/b17-16+
INCHIAUX=BVRIUXYMUSKBHG-WUKNDPDISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212680
SCANS=1197
106.067055	107.0
137.952652	11.0
148.072906	89.0
255.830872	11.0
279.225372	78.0
293.972992	11.0
296.288025	83.0
297.240143	408.0
335.362335	11.0
353.101196	11.0
387.497864	11.0
516.090088	11.0
659.682007	11.0
780.130493	11.0
876.311462	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212681
PEPMASS=501.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetracycline_propanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C1=O)C(=O)c1c(O)cccc1[C@@]3(C)O
INCHI=InChI=1S/C25H28N2O9/c1-5-14(29)26-23(34)17-20(31)18(27(3)4)12-9-11-16(21(32)25(12,36)22(17)33)19(30)15-10(24(11,2)35)7-6-8-13(15)28/h6-8,11-12,18,28,31-32,35-36H,5,9H2,1-4H3,(H,26,29,34)/t11-,12-,18-,24+,25-/m0/s1
INCHIAUX=YHBFMEJLNZOIKS-ZVKUQKJHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212681
SCANS=1198
126.053185	384.916626
154.049667	3315.565674
241.084579	126.488091
251.068939	128.348572
257.080292	167.559052
267.06131	118.933861
269.080292	273.455322
365.064545	248.635284
392.117096	42.466877
410.123505	9976.298828
410.199799	73.58268
427.150574	4262.707031
428.13327	3226.16748
428.173706	62.769157
429.259705	25.228086
445.161255	3362.755859
446.18158	43.54805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212682
PEPMASS=172.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetracycline_3-methylvaleric-acid_octanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)N(C)C
INCHI=InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3
INCHIAUX=VHRUBWHAOUIMDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212682
SCANS=1199
102.091621	4587.086426
116.107719	7476.785645
144.138489	25932.9375
482.357483	105.649071
641.034607	198.0
668.58728	198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212683
PEPMASS=445.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetracycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212683
SCANS=1200
100.075348	678.554626
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114.091019	1318.881714
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198.18544	430.088837
198.189285	943.986755
198.204956	48.797787
199.631378	10.263584
248.627472	29.760633
315.709747	55.377598
373.588837	26.696438
518.426392	28.8234
548.738525	31.122854
568.261292	24.715858
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620.711365	26.091749
751.207092	29.719278
758.16217	55.219357
814.024658	24.475338
842.919312	26.059937
888.72229	51.384949
993.761902	26.098543
1052.716797	27.738752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212684
PEPMASS=144.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetracycline_2-butynoic-acid_2-methylvaleric-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
SMILES=CCCC(C)C(=O)N(C)C
INCHI=InChI=1S/C8H17NO/c1-5-6-7(2)8(10)9(3)4/h7H,5-6H2,1-4H3
INCHIAUX=NILXGKHONUPPQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212684
SCANS=1201
100.074318	1430.839478
107.085968	1061.272827
109.10099	694.132141
111.079659	222.559326
111.115837	2338.099365
114.091103	1578.017822
128.107468	1285.997437
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142.121384	667.174866
152.143387	62.399006
153.12764	201.207733
156.137665	671.722412
170.152069	639.490967
170.155533	1137.607544
196.204483	61.039749
212.200272	3964.848389
605.080933	41.615726
645.67157	41.983608
1063.5271	71.822166
1127.965698	108.642426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212685
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetracycline_trans-2-pentenoic-acid_hexanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)N(C)C
INCHI=InChI=1S/C8H17NO/c1-4-5-6-7-8(10)9(2)3/h4-7H2,1-3H3
INCHIAUX=OAERLTPBKQBWHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212685
SCANS=1202
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439.399567	40.668919
1005.440857	21.723036
1049.213867	58.976788
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UMDANQNQKXIBIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212686
SCANS=1203
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232.10759	103.649986
277.133606	5276.414062
278.12384	81.489838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212687
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=n1c3c(c(c2c1cccc2)N)cccc3
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INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212687
SCANS=1204
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1111.37915	74.0
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1175.032593	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212688
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ZAAXTRQEFUXICP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212688
SCANS=1205
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212689
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=QIDKVMNUNOATQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212689
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212690
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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INCHIAUX=OWRCNXZUPFZXOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212690
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212691
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=CFOYERJCOBXPEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212691
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016212692
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SCANS=1209
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212693
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212694
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212694
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212695
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016212695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212695
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212696
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212696
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016212697
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212699
SCANS=1216
100.0755	2625.391602
100.114067	98.316406
105.069313	671.261597
107.085129	1508.391602
107.092613	127.242645
109.065575	72.100525
109.10099	3597.18457
111.079765	128.883499
111.119011	98.900421
114.09108	2714.432373
117.068886	324.118256
119.085434	559.247253
121.101089	961.968323
123.081039	56.845634
123.116455	1626.344849
125.09391	188.058502
126.127502	298.585724
128.106934	3010.447754
131.084457	461.784607
131.089569	130.456665
133.1008	344.166382
135.117065	614.193909
137.133102	679.422913
140.105499	126.330254
142.123077	1755.664551
142.15979	58.887417
145.102539	88.336067
147.117508	291.58847
149.132446	715.942444
151.11293	167.939407
151.148651	263.4617
154.121735	518.608643
156.138016	1808.915649
159.118027	148.343643
161.132538	295.461884
163.112686	327.092682
163.148087	406.902039
165.124451	55.352386
168.138809	759.737732
170.153961	2933.20752
173.134033	357.215149
175.147629	127.557411
177.164169	510.891693
179.142593	49.80481
182.15358	1772.180664
184.169647	2583.483154
187.149002	339.333496
191.089203	27.15369
191.142792	274.575623
196.169769	1388.51709
198.185318	1352.460938
201.166306	224.161194
203.180832	31.856989
208.170807	465.189331
210.185654	1258.71228
212.200912	1719.450806
217.194839	147.373215
219.211517	269.723022
222.185425	466.338684
224.201004	1636.683716
226.217896	645.188599
233.222626	191.116516
236.200455	867.382324
238.217133	789.441772
240.23114	396.295197
243.213058	746.111572
250.215271	640.468323
252.229782	198.805466
261.222626	2100.095459
264.23288	249.291855
264.241089	74.116653
306.27887	13513.123047
306.306152	290.050446
307.913788	34.891109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212700
PEPMASS=396.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline_erucic-acid_tetracosanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)C
INCHI=InChI=1S/C26H53NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(28)27(2)3/h4-25H2,1-3H3
INCHIAUX=BAIMGVZITCQYPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212700
SCANS=1217
100.075508	100.0
107.085388	419.0
109.101364	447.0
111.081177	85.0
111.114288	131.0
111.371048	11.0
114.092018	254.0
115.688423	12.0
117.069252	186.0
119.084862	103.0
121.100327	83.0
123.115768	258.277771
128.103882	216.0
128.108627	412.0
128.144485	86.0
131.085876	203.0
133.063538	234.0
133.099533	197.0
135.117447	129.0
135.44809	11.0
136.715942	11.0
137.130142	136.0
137.13356	208.0
142.125275	97.0
145.100967	100.0
147.115219	150.0
149.131851	56.0
156.135162	129.0
156.13974	106.0
156.22258	11.0
159.115906	129.0
163.110931	318.0
163.126984	12.0
163.148468	245.0
168.137695	73.0
170.151886	857.0
173.132797	126.0
175.992722	26.0
177.163544	124.0
179.521057	11.0
179.563141	18.0
182.15477	388.0
182.818848	11.0
184.173325	210.0
185.615631	11.0
196.1716	74.0
198.185852	364.0
198.30455	71.0
199.498444	11.0
200.522415	11.0
208.171295	95.0
210.184586	213.0
212.034546	11.0
212.199249	58.0
219.21138	124.0
224.201797	95.0
226.21936	56.0
235.178955	137.0
238.216278	221.0
243.211548	106.0
250.213287	114.0
250.218552	172.0
253.685181	11.0
258.288727	11.0
259.20578	88.0
261.220825	391.0
263.246979	113.0
296.012421	11.0
306.279572	1684.969116
306.589813	11.0
306.631042	35.0
306.779572	87.0
307.828583	79.0
307.836853	24.0
309.227264	25.0
321.867859	11.0
383.846375	11.0
388.735992	13.0
423.868561	11.0
436.127014	11.0
445.584686	11.0
447.257202	11.0
490.157379	11.0
500.012115	11.0
512.621338	11.0
515.170593	11.0
518.469727	11.0
525.848511	11.0
586.165649	11.0
608.036316	11.0
725.854675	11.0
728.684021	11.0
743.152954	11.0
768.663452	11.0
792.321655	11.0
803.394653	11.0
837.91095	11.0
845.840149	11.0
862.806763	11.0
883.019348	11.0
889.640198	12.0
902.691711	11.0
924.318665	11.0
935.564209	11.0
943.343445	11.0
950.922363	11.0
1021.340393	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212701
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-Dimethyl-4,4'-azodianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(cc1)\N=N\c2ccc(N)cc2
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3/b17-16+
INCHIAUX=BVRIUXYMUSKBHG-WUKNDPDISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212701
SCANS=1218
100.075279	1202.062134
102.090569	668.236328
107.084457	246.882095
109.10096	376.225739
111.080994	136.045715
111.115913	367.4646
112.110298	21.324127
114.091118	4481.091309
114.099266	155.479492
114.105301	99.399399
114.84539	23.838051
116.106247	468.837524
121.100235	249.065826
123.116104	85.276833
128.106537	2826.964844
128.12323	61.561192
129.102142	73.225716
130.123215	203.535538
135.117462	137.881729
139.112	54.634888
142.122589	1906.381226
149.131042	47.089878
156.138275	1359.499634
156.146423	66.431839
167.180908	54.517208
170.154221	903.57019
184.169205	310.013641
185.173981	58.340073
198.186996	396.06131
199.189621	28.645016
212.200272	356.072784
213.207779	52.802052
213.670059	18.877031
214.850571	19.959
226.216843	238.525879
240.231339	326.13736
254.246277	235.06517
268.262695	312.78714
274.163422	29.220467
282.279755	42.452423
283.279114	32.946609
296.294922	178.419128
310.310089	59.306973
321.316193	92.963097
324.325714	160.861816
365.842804	26.713316
366.00415	24.074251
366.192871	60.267056
366.213928	21.463955
366.248016	25.32819
366.275177	31.026087
366.291077	17.91588
366.312836	45.319298
366.340088	82.882248
366.345642	125.29187
366.353943	65.210541
366.373749	117506.695312
366.396271	2758.69873
366.487854	30.479773
366.501221	29.86153
366.631317	16.243361
366.638519	23.496244
366.684845	19.124136
366.712402	43.190784
366.752533	26.629002
366.928619	76.466293
366.940704	185.492157
367.226746	23.88117
367.264343	24.670576
367.32489	45.35228
367.345428	78.090492
367.414673	31.119015
367.468445	17.564333
367.562042	27.987188
367.599243	44.452648
367.61734	29.009216
367.639893	29.050558
367.669006	19.058117
367.682983	47.449478
367.707855	27.259661
367.726013	33.570107
367.795898	23.231199
367.916382	16.249294
368.003693	47.143227
368.033539	33.317654
368.073608	14.604386
368.161194	48.763268
368.171448	28.722631
368.185791	21.906479
368.264618	24.85725
368.310303	20.316776
368.37439	88.119545
368.445648	24.093727
368.486481	14.425095
368.553253	22.588297
368.631195	35.661144
368.681	28.930635
368.745605	21.192633
368.880859	29.717894
368.954773	34.671227
368.985992	25.433882
369.186584	15.899172
369.33075	21.032846
369.340973	14.194299
369.65213	19.922018
396.425446	41.06403
422.754578	18.94216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212702
PEPMASS=369.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetracosanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212702
SCANS=1219
284.269501	144.896667
324.303253	157.973663
369.369598	1394.568481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212703
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=n1c3c(c(c2c1cccc2)N)cccc3
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212703
SCANS=1220
109.102859	55.868603
194.836365	31.836384
194.923462	25.085213
194.944122	34.554195
194.959305	35.723911
194.9767	25.929667
195.023102	19.5247
195.05394	28.885218
195.077255	19.373404
195.091476	61296.015625
195.107986	957.987122
195.12854	39.131344
195.145096	16.527878
195.23851	23.268532
195.299881	15.001841
195.792755	17.635256
195.88475	20.284378
195.895615	15.276224
195.903458	24.493336
195.921432	12.035689
195.948914	15.009521
195.97049	17.322769
195.986206	17.491232
196.024963	20.154413
196.059036	19.318506
196.065063	35.593632
196.075592	7418.797363
196.118149	64.807716
196.18103	39.861141
196.20018	18.74416
196.228012	22.616846
196.271179	13.042035
196.316422	13.238883
196.413223	15.590356
196.468231	15.471339
196.523514	20.783588
196.801498	18.084099
196.816345	16.358622
196.861267	12.512259
196.924942	12.149762
197.198822	15.2468
198.132935	14.020278
407.981934	19.458141
473.389893	16.900021
473.394257	26.587183
473.411957	34.470276
474.367126	65.282639
474.41217	26.784037
475.145813	13.558715
475.189026	17.181896
475.204254	19.244951
475.242462	35.952801
475.327667	58.749969
475.334534	80.882553
475.345154	83.550285
475.368927	56100.65625
475.395935	526.076294
475.461578	22.273817
475.468353	24.754219
475.493805	21.076305
475.546936	29.837156
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475.798645	31.016764
475.814331	19.670855
476.256134	19.144182
476.3909	196.083969
476.409607	30.8435
476.41507	31.337994
476.427765	25.222216
476.442108	29.186844
476.462402	82.649094
476.486298	12.537131
476.592529	13.481742
476.666992	19.828842
476.713135	27.989595
476.741577	33.139397
476.803253	33.824162
476.831604	21.127131
476.846649	24.725496
476.864563	18.394285
476.870972	24.997065
476.936554	26.982161
476.951202	27.639029
477.013916	14.605066
477.032623	38.669819
477.123505	13.884451
477.240845	19.44854
477.248901	17.378895
477.2883	15.772153
477.40863	20.449244
477.631317	13.789784
477.662994	16.09919
477.797211	18.516064
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477.93927	26.590679
477.955963	19.16028
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478.070557	13.121437
478.184601	12.042731
478.320526	21.337736
478.46228	12.619462
478.640076	19.562063
478.685455	26.328779
479.335144	14.10808
480.773773	12.403684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212704
PEPMASS=417.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O
INCHI=InChI=1S/C23H42N2O3/c1-2-3-4-11-15-20(26)16-12-9-7-5-6-8-10-13-18-22(27)25-21-17-14-19-24-23(21)28/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,24,28)(H,25,27)
INCHIAUX=ZOJRSLGEQZFPGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212704
SCANS=1221
107.085297	88.111382
109.099518	144.972229
115.051727	49.111378
115.086151	67109.78125
115.098495	678.278687
115.182121	70.381142
115.309204	47.23344
115.404724	29.758013
115.615097	28.86939
116.520569	36.505341
152.141983	197.676544
238.252609	201.171204
239.238785	142.850159
307.312286	517.340271
335.305817	5315.446289
335.325958	138.504852
353.316284	10938.293945
355.281403	273.584686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212705
PEPMASS=377.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O
INCHI=InChI=1S/C23H42N2O3/c1-2-3-4-11-15-20(26)16-12-9-7-5-6-8-10-13-18-22(27)25-21-17-14-19-24-23(21)28/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,24,28)(H,25,27)
INCHIAUX=ZOJRSLGEQZFPGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212705
SCANS=1222
101.059814	62.027073
107.086365	211.369705
109.099449	258.945007
110.096214	69.452919
115.004974	88.109833
115.033829	68.418335
115.04731	33.071869
115.055733	67.12883
115.086159	76033.695312
115.098587	787.546814
115.39798	52.14529
115.404724	44.533638
115.634842	24.614822
115.88179	48.23061
115.96225	37.283932
115.977409	25.784767
116.067741	62.642384
116.133652	19.708693
117.384422	22.181356
121.101067	422.812317
135.116516	458.805756
138.125656	126.776352
141.065582	51.505455
152.142807	163.859665
194.190567	81.859093
264.267883	82.222618
333.325165	474.91684
361.321564	4903.486816
379.331573	17196.570312
379.382172	35.15802
380.504791	19.526243
380.726318	11.243293
381.574738	23.447493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212706
PEPMASS=395.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-2-piperidone_12-hydroxy-octadec-9-enoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(O)CC=CCCCCCCCC(=O)NC1CCCNC1=O
INCHI=InChI=1S/C23H42N2O3/c1-2-3-4-11-15-20(26)16-12-9-7-5-6-8-10-13-18-22(27)25-21-17-14-19-24-23(21)28/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,24,28)(H,25,27)
INCHIAUX=ZOJRSLGEQZFPGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212706
SCANS=1223
129.100143	68.325134
456.418854	55.163975
456.992401	41.798859
457.196106	14.814651
457.222961	15.231883
457.264496	81.95018
457.332245	109.372482
457.346954	45.437233
457.353943	146.222534
457.376648	65238.140625
457.401855	689.0625
457.739258	63.696281
457.816467	48.707687
457.852325	15.828745
457.996094	15.39958
458.008789	32.433071
458.223053	46.415314
458.2724	22.060116
458.345673	69.94474
458.40625	292.862793
458.417603	48.965988
458.447479	22.002029
458.55719	34.788479
459.009247	10.695056
459.041412	35.681396
459.132507	10.551962
459.268372	36.337914
459.414551	51.850704
459.546539	25.827135
459.664368	13.19045
459.730286	27.35112
459.812164	33.066208
459.865204	38.542614
459.890442	31.591883
459.948822	19.790567
460.076843	19.455173
460.103363	11.773152
460.685944	31.529093
460.917877	13.425795
461.101227	28.063463
461.582367	15.240692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212707
PEPMASS=152.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCO)nc1
INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3
INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212707
SCANS=1224
123.091782	407.328217
187.061661	841.821655
215.081284	778.30957
246.100082	471.734802
359.09903	142.561005
359.120209	15024.170898
359.145477	76.481316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212708
PEPMASS=231.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_Trans-L-4-Hydroxyproline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N(CC(=O)O)C(=O)[C@@H]1C[C@@H](O)CN1
INCHI=InChI=1S/C8H14N4O4/c9-8(10)12(3-6(14)15)7(16)5-1-4(13)2-11-5/h4-5,11,13H,1-3H2,(H3,9,10)(H,14,15)/t4-,5+/m1/s1
INCHIAUX=XDZFENWNGJXWAU-UHNVWZDZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212708
SCANS=1225
122.018623	252.21608
149.041565	32.590626
151.010422	59.199532
156.011642	59.258972
168.011887	186.495789
168.02478	36.700279
172.167877	34.430912
182.028732	68.202316
339.208038	65.922523
383.206818	45.201317
383.23584	14516.023438
383.256226	216.583389
383.262848	18.107843
383.286652	43.12772
384.174347	14.356611
384.268707	35.50341
384.461975	12.018764
384.92276	13.937431
385.232605	234.690002
385.246368	15.899104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212709
PEPMASS=359.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_citric acid_L-Pyroglutamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=N)N)C(=O)C(O)(CC(=O)O)CC(=O)N1C(=O)CC[C@H]1C(=O)O
INCHI=InChI=1S/C13H18N4O8/c1-16(12(14)15)11(24)13(25,5-9(20)21)4-8(19)17-6(10(22)23)2-3-7(17)18/h6,25H,2-5H2,1H3,(H3,14,15)(H,20,21)(H,22,23)/t6-,13?/m0/s1
INCHIAUX=BFLXFMRVTKOKLR-YLTHGKPTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212709
SCANS=1226
102.055122	832.0
102.065132	109.0
103.787582	33.0
107.135872	38.0
113.188431	33.0
121.075821	244.0
122.085403	1468.0
122.096161	95.0
129.065262	86.0
129.100937	85.0
129.683365	33.0
132.045975	87.0
133.083954	101.0
134.127808	33.0
141.584503	36.0
148.097717	287.0
148.759766	36.0
155.73584	33.0
160.746124	36.0
161.068878	143.0
163.859482	38.0
171.090775	162.0
171.473099	38.0
172.099457	846.0
172.919907	34.0
196.749939	38.0
199.526657	40.0
200.088333	181.0
202.050385	324.0
205.318466	33.0
217.095139	186.0
217.164566	139.0
227.870575	33.0
231.076904	171.0
231.555435	38.0
232.320862	36.0
233.430557	76.0
236.321381	38.0
245.091217	4092.469727
245.103027	107.0
246.08017	52.0
246.099533	4650.314941
246.297043	34.0
247.857285	50.0
248.136765	68.0
261.123077	15092.876953
261.209137	97.0
261.219696	323.055542
261.844116	189.0
262.207672	67.0
262.230804	76.0
262.240692	331.0
262.40155	108.0
286.512573	33.0
302.740082	36.0
307.117218	36.0
312.524536	36.0
325.585754	38.0
330.329956	33.0
343.766022	36.0
365.880859	38.0
403.740448	33.0
417.142212	36.0
426.795074	38.0
429.238556	38.0
434.107178	33.0
465.64267	33.0
469.337372	33.0
510.587494	33.0
514.527283	33.0
521.978516	33.0
525.630615	33.0
551.551636	33.0
569.143921	42.0
581.469849	38.0
595.505859	38.0
600.437195	33.0
617.927368	36.0
634.006531	33.0
668.342651	33.0
674.936523	36.0
680.333252	33.0
712.192139	36.0
715.481995	38.0
729.989563	33.0
730.634705	38.0
732.690857	33.0
755.171326	33.0
768.993286	33.0
770.195862	33.0
804.30249	33.0
805.104431	33.0
816.732849	33.0
816.948303	38.0
824.236816	33.0
830.054749	38.0
879.420044	36.0
887.018921	38.0
1003.670349	38.0
1010.029419	38.0
1021.080627	33.0
1022.084656	38.0
1055.084839	36.0
1074.662842	36.0
1083.454102	33.0
1125.037964	33.0
1139.942749	33.0
1155.308472	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212710
PEPMASS=278.952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodo-5-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(I)c(c1)C(O)=O
INCHI=InChI=1S/C8H7IO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
INCHIAUX=DASWULXFGZZRIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212710
SCANS=1227
102.046097	85.679405
103.053696	77.336731
104.049538	271.312378
104.058723	34.412708
104.716156	42.862869
105.052254	41.128899
105.058517	502.344818
106.065399	2086.278076
106.074203	103.016685
107.049171	3789.169189
107.056084	57.054546
107.066498	35.628185
108.044807	2266.928711
108.080772	1618.034668
109.052353	2914.002441
109.064659	675.72229
109.076393	50.185158
110.053314	75.523949
111.044037	280.373016
115.053093	172.882431
116.049446	3031.414795
117.070206	232.549316
117.170273	18.085457
118.064316	3589.319824
118.074707	68.109283
119.049263	657.318848
119.065407	43.18198
119.115234	25.400732
120.044754	1303.497314
120.056816	68.866356
120.080276	95.781868
120.953453	340.644684
121.039314	640.682068
121.054726	63.132507
121.064873	173.332031
122.021019	35.575405
122.059677	7267.180176
122.071701	87.6334
123.068535	77.57663
130.064606	36.264111
131.048019	49.494751
132.043655	217.269958
133.051712	1991.965698
134.048477	64.664673
134.060211	14458.945312
134.077759	66.58345
134.097046	215.3396
134.694702	51.298241
135.05986	154.66951
135.077988	102.690575
135.74791	63.188614
136.064621	619.723816
136.075668	65190.796875
136.089905	598.689087
136.203278	13.452537
136.41481	33.585457
136.42215	27.284435
136.701126	16.012484
136.726227	14.229224
136.749832	106.302917
136.784897	17.527504
136.793915	40.938194
137.26857	30.09153
137.294174	16.348537
137.786255	21.921543
138.770111	11.987564
138.964645	286.371277
143.072235	105.758339
144.081665	35.06551
145.064758	121.879349
146.060333	719.974243
148.07605	1049.835938
149.071869	190.633423
150.079178	239.209885
150.090149	387.484314
160.075287	168.758698
162.091843	3124.263672
177.102509	3558.487549
179.047195	61.056278
179.076187	58.23299
179.089325	19.255409
179.099091	78.082047
179.118195	70944.867188
179.127838	825.257935
179.134293	526.457031
179.232193	22.702297
179.320511	120.693138
179.912781	11.500038
179.990677	16.535551
180.023758	21.567976
180.110901	142.011566
180.464447	21.768894
180.606522	15.516529
180.751755	18.065256
181.164505	28.013378
182.337021	59.290047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212711
PEPMASS=383.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Creatine_1,11-undecanedicarboxylic acid_L-Pyroglutamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=N)N)C(=O)CCCCCCCCCC(=O)N1C(=O)CC[C@H]1C(=O)O
INCHI=InChI=1S/C18H30N4O5/c1-21(18(19)20)14(23)9-7-5-3-2-4-6-8-10-15(24)22-13(17(26)27)11-12-16(22)25/h13H,2-12H2,1H3,(H3,19,20)(H,26,27)/t13-/m0/s1
INCHIAUX=LHIWPMOFQCVOLL-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212711
SCANS=1228
107.023781	26.49408
107.032578	238.998428
107.04892	94871.0
107.057762	5334.672363
107.061737	2312.791992
107.973083	136.060974
119.049759	28451.236328
123.091759	3918.69043
135.0439	6142.45752
163.038742	59197.136719
163.047211	1691.549561
240.219711	212.391891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212712
PEPMASS=267.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxybenzoic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N(CCCCN)C(=O)c1ccc(O)cc1O
INCHI=InChI=1S/C12H18N4O3/c13-5-1-2-6-16(12(14)15)11(19)9-4-3-8(17)7-10(9)18/h3-4,7,17-18H,1-2,5-6,13H2,(H3,14,15)
INCHIAUX=PRYVMDLJVFCSCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212712
SCANS=1229
108.056313	23.923279
109.028511	1304.813354
109.972733	30.049894
110.00248	18.895647
110.017502	32.285091
110.043045	25.074299
110.053596	21.451616
110.059761	177.662384
110.071098	83118.851562
110.083817	1217.960693
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110.21785	19.32719
110.358681	26.087948
110.375893	76.473389
110.382324	44.579544
110.675903	24.503056
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110.937027	15.202655
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111.055099	476.844513
111.06765	790.064148
111.085159	100.865707
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111.315567	37.383747
111.332458	15.904097
111.343925	18.177719
111.364601	17.006687
111.382919	15.497523
111.50988	17.006239
112.087395	373.566467
112.290367	22.154543
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118.036873	23.943359
119.050896	20.618011
121.039047	53.932453
127.040123	60.34951
128.040741	21.151283
136.049957	118.326118
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136.951401	15.814393
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138.049301	29.314913
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155.794296	19.094404
155.818375	23.950359
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156.015793	19.509594
156.028931	33.290096
156.040863	43.9692
156.054764	22.021845
156.064972	72.988029
156.076889	65934.101562
156.09108	430.087524
156.103378	28.317484
156.437302	33.460209
156.447266	21.117697
157.019882	15.437084
157.041901	67.992653
157.057373	16.888077
157.072693	116.062508
157.440659	19.018156
157.472885	18.252018
157.752136	16.288919
182.056229	273.973236
213.068344	21.385134
230.09137	87.509415
246.087372	2425.433594
246.095367	15.278072
246.102051	29.954578
246.11554	26.066866
273.333832	36.304276
274.083221	516.060425
292.092834	5727.816895
292.106384	44.866314
293.080109	24.55983
293.089905	33.863205
293.108612	15.404279
302.830078	96.294411
538.908752	98.288254
713.80426	22.802336
855.203186	20.694641
957.871704	36.582386
984.75354	36.560867
1146.229126	42.121418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212713
PEPMASS=224.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxybenzoic acid_2-methylbutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)CNC(=O)c1ccc(O)cc1O
INCHI=InChI=1S/C12H17NO3/c1-3-8(2)7-13-12(16)10-5-4-9(14)6-11(10)15/h4-6,8,14-15H,3,7H2,1-2H3,(H,13,16)
INCHIAUX=NTBCEBQJEXFDMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212713
SCANS=1230
102.127167	1806.485718
103.084953	73.423149
104.070137	877.966187
109.028839	593.92688
127.039307	68.918953
128.98175	214.107056
137.023254	24616.169922
137.034134	34.908073
137.0383	69.940346
137.1371	25.639196
158.413651	182.828156
239.138031	2599.412109
409.913177	183.100235
452.186707	292.018402
524.437683	182.819412
1065.025513	155.997742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212714
PEPMASS=258.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxybenzoic acid_phenylethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccccc1)c1ccc(O)cc1O
INCHI=InChI=1S/C15H15NO3/c17-12-6-7-13(14(18)10-12)15(19)16-9-8-11-4-2-1-3-5-11/h1-7,10,17-18H,8-9H2,(H,16,19)
INCHIAUX=RASMKBLIMNJPPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212714
SCANS=1231
102.127518	431.799408
109.028389	1992.608276
119.049271	1467.905762
123.043694	1343.443115
130.064987	149.6763
136.075806	5770.375977
136.928085	34.384686
136.973465	135.549133
137.023209	130747.078125
137.031952	243.865494
137.038269	1510.804932
137.04631	16.443642
137.363281	225.174835
137.370789	111.243057
137.620117	29.423988
137.753952	31.70838
137.773651	27.529478
137.87265	38.019653
137.91864	20.642197
137.96048	33.52948
138.150558	22.642197
138.461441	36.669075
138.510193	22.019653
138.835022	53.615314
138.938797	12.311272
147.043823	637.758057
165.054657	2145.306641
165.061417	193.297272
182.081009	3586.371826
272.089966	374.210968
318.097351	316.640167
760.066528	10.688728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212715
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212715
SCANS=1232
109.028435	5408.236328
109.049248	24.471361
119.010803	36.389194
127.038223	704.609253
129.101959	35.84621
131.126953	75.388916
132.102234	3844.730957
136.038635	31.445036
136.777344	58.667904
136.817261	27.801575
136.866882	58.285244
136.914322	14.753934
136.921997	32.170204
136.930939	22.833015
136.942825	59.792706
136.956085	77.757347
136.96405	296.958099
136.969986	39.360443
136.983551	26.122362
136.990784	618.809204
136.996841	28.09465
137.003922	32.670876
137.011383	170.679489
137.023209	283196.75
137.037491	4049.875
137.11171	28.167515
137.120346	27.564514
137.127182	27.057777
137.198898	19.743298
137.224335	18.804268
137.363373	282.758545
137.37056	268.812225
137.478561	103.436249
137.526978	220.951111
137.57634	15.385931
137.603745	14.793143
137.615234	28.435442
137.624039	14.794919
137.638458	68.783028
137.647049	208.719406
137.728409	103.312263
137.750214	34.161377
137.758255	37.71064
137.766327	15.606159
137.788071	38.038677
137.799149	48.642334
137.814163	213.62912
137.822372	19.502367
137.831223	22.397877
137.842712	18.160711
137.84935	121.909576
137.869614	14.569646
137.883911	21.020809
137.890671	14.762793
137.914413	14.889346
137.921387	27.835251
137.935333	17.774298
137.94577	29.349522
137.952713	21.827805
137.969513	22.512808
137.976501	443.147339
137.982803	26.434135
137.989517	20.959116
138.003021	27.809948
138.008316	114.951263
138.043808	65.36277
138.069229	194.511658
138.075745	178.279922
138.12883	25.347153
138.145309	21.645695
138.160904	20.151119
138.178955	18.281622
138.256622	20.889235
138.262466	24.774616
138.302795	62.938511
138.335388	30.527302
138.367905	16.550095
138.527573	14.293265
138.600983	16.514669
138.64679	30.665815
138.715179	16.214735
138.868881	16.086765
138.95105	29.665842
139.003784	25.331388
139.075577	35.607315
139.254181	92.210297
140.270126	41.076336
143.114044	129.494339
171.967789	159.021667
191.359863	76.679588
210.646454	42.334202
222.103806	34.613804
222.112885	1325.318726
223.116074	511.634552
268.118195	201.160385
269.113678	14.639085
269.12561	68.305771
269.142609	80.717064
269.147675	665.779602
270.150085	28.669508
425.785156	74.684052
618.507141	76.679588
754.862244	28.087006
1158.235107	28.637117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212716
PEPMASS=292.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxybenzoic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(O)cc1O
INCHI=InChI=1S/C13H13N3O5/c17-8-1-2-9(11(18)4-8)12(19)16-10(13(20)21)3-7-5-14-6-15-7/h1-2,4-6,10,17-18H,3H2,(H,14,15)(H,16,19)(H,20,21)/t10-/m0/s1
INCHIAUX=XXHQKKRQOBEMKK-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212716
SCANS=1233
109.028114	5384.375488
109.037689	2128.180176
109.934021	11.978031
110.219856	41.562939
122.503677	162.664215
127.038925	256.009857
132.101944	1479.440308
135.381454	153.798294
136.774414	100.927284
136.803802	58.197693
136.880615	39.950348
136.952316	43.799042
136.95874	114.687271
136.968216	184.697464
136.983917	135.819687
136.994537	103.190857
137.001221	80.506783
137.012589	1572.956543
137.023239	267235.8125
137.036713	4253.021973
137.051376	16.213524
137.105835	10.598219
137.118073	45.781002
137.202652	37.112297
137.219299	40.77142
137.330917	35.85141
137.363419	357.629608
137.370682	284.345703
137.481262	22.849514
137.513214	14.112158
137.524048	15.166345
137.570251	34.908325
137.591782	14.645943
137.597305	10.21992
137.62587	17.876598
137.640594	13.917504
137.651367	22.153774
137.675079	21.052593
137.69313	19.881144
137.745468	23.905176
137.759567	51.901764
137.766327	29.823277
137.814438	44.749493
137.82872	30.261635
137.848419	43.279411
137.870071	27.193243
137.881805	12.961267
137.891846	43.477108
137.899475	19.342751
137.910568	36.875607
137.929459	43.550243
137.970825	30.460066
137.998718	12.34627
138.004639	27.169655
138.010437	80.025352
138.015839	18.366629
138.09581	30.092104
138.111725	25.526232
138.128433	30.685677
138.13829	35.149113
138.186676	30.981159
138.194229	24.670073
138.202698	11.238667
138.238846	38.078823
138.265045	51.428848
138.271606	44.851395
138.297852	13.255016
138.311264	24.786114
138.344452	22.277861
138.462357	20.135874
138.506485	26.866993
138.632721	42.434052
138.669846	31.442553
138.72258	40.195854
138.742538	17.309084
138.761276	37.205696
138.814407	15.930408
138.846176	15.205023
138.853546	17.946856
138.93071	24.19282
139.005661	32.820522
139.059738	65.252579
139.282043	16.014191
139.327515	21.647753
139.560822	21.931004
141.385071	17.190258
222.112045	618.625061
250.105911	93.490463
268.117645	416.390411
269.143707	77.037369
269.150055	653.212769
478.461182	119.102997
531.9021	121.248352
548.047607	119.102997
568.456604	189.509247
989.86615	267.138153
1032.252686	175.232788
1155.5	177.447525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212717
PEPMASS=314.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxybenzoic acid_L-histidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccc(O)cc1O
INCHI=InChI=1S/C13H13N3O5/c17-8-1-2-9(11(18)4-8)12(19)16-10(13(20)21)3-7-5-14-6-15-7/h1-2,4-6,10,17-18H,3H2,(H,14,15)(H,16,19)(H,20,21)/t10-/m0/s1
INCHIAUX=XXHQKKRQOBEMKK-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212717
SCANS=1234
119.072281	359.723206
135.02713	210.069489
136.019547	374.403564
136.034241	755.697205
148.018509	110.161507
148.022827	227.620941
150.049789	472.231079
162.039398	162.469025
163.046341	338.695984
164.052841	902.6875
166.986908	468.028595
167.9953	1674.396362
175.045059	367.08429
176.053253	3675.845703
179.995117	211.640289
181.000504	838.571289
190.069183	210.492401
191.076859	1234.565796
194.010544	273.926086
195.01561	1095.137451
208.02565	6347.066406
209.025543	32.884644
223.048096	968.224609
224.055862	7312.43457
252.087341	22107.503906
252.105423	67.49231
252.25441	19.940201
253.145096	14.579122
1041.213745	22.477957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212718
PEPMASS=302.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCCCNC(=O)CCc1c[nH]c2ccccc12
INCHI=InChI=1S/C16H23N5O/c17-16(18)20-10-4-3-9-19-15(22)8-7-12-11-21-14-6-2-1-5-13(12)14/h1-2,5-6,11,21H,3-4,7-10H2,(H,19,22)(H4,17,18,20)
INCHIAUX=HESWGUVLVAUKNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212718
SCANS=1235
103.247864	11.108812
109.050011	98.282295
115.039513	124.315582
119.035011	1667.50415
119.047043	29.430962
135.794876	48.845135
135.860123	49.068882
135.886749	28.590618
135.927216	38.776108
135.961044	53.197952
135.998505	50.849682
136.013977	65.210327
136.024261	42.780415
136.041382	127.65255
136.061874	181356.59375
136.075531	3136.372803
136.161362	46.298611
136.236023	26.964609
136.361542	10.003099
136.391571	14.301126
136.400452	338.487366
136.407837	327.298615
136.647949	43.128109
136.660995	33.34613
136.684143	69.750229
136.727875	19.071327
136.753418	16.637192
136.786362	72.289261
136.812622	20.133944
136.828705	17.400843
136.860519	23.983364
136.8703	33.432137
136.891724	12.354499
136.904816	12.971541
136.917084	13.452513
136.943039	28.0944
136.955002	18.366911
136.98465	14.943533
137.00325	35.044014
137.046432	62.94165
137.059891	188.82901
137.082855	93.161125
137.122162	12.866074
137.135956	28.168879
137.157257	13.329701
137.19313	46.456039
137.228531	28.270849
137.238922	11.855982
137.257034	23.296782
137.267197	16.018496
137.278046	12.802954
137.284882	26.010931
137.317032	15.242929
137.329834	21.984188
137.342346	20.901268
137.358826	26.484325
137.410645	15.814628
137.429016	18.554392
137.441711	26.488472
137.582474	45.804874
137.608597	12.575763
137.65834	15.66277
137.669327	22.105761
137.804794	18.734768
138.058182	13.262877
138.068039	13.460774
138.676407	15.79939
138.970444	13.712765
148.060928	68.809425
178.071533	244.365158
204.088898	75.552917
214.068665	37.401299
232.082642	79.907722
250.093124	441.868896
251.096237	140.276978
348.056213	21.894653
348.070404	14763.900391
348.089874	141.475769
348.103119	43.639488
349.064362	129.463913
349.097473	35.873672
350.070099	44.233501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212719
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212719
SCANS=1236
103.054268	229.575912
109.050797	129.013199
110.034264	1717.768677
129.52034	76.373795
129.96965	36.469456
130.025101	48.902649
130.064865	64235.003906
130.078293	620.414551
130.088196	18.050539
130.113007	17.398447
130.121841	12.815969
130.225342	11.803713
130.249466	24.130634
130.295502	26.069736
130.396484	11.543888
130.626297	30.929077
130.695007	25.615122
130.708206	20.603523
130.720337	27.981998
130.780579	10.457006
130.788574	32.210056
130.911377	11.419131
130.921661	52.709507
130.963135	25.183079
130.980301	29.050835
130.990662	26.020134
131.05632	43.934174
131.076477	97.437157
131.125656	26.772564
131.236145	12.796157
131.249786	13.195799
131.267624	13.774479
131.519562	11.960512
134.047943	112.615623
135.029968	12736.868164
135.042587	315.291992
135.929459	19.223953
135.997925	22.861286
136.012283	101.373779
136.024445	32.495541
136.095444	28.92235
136.38649	15.253924
144.081894	511.14267
152.024475	107.441383
152.042603	93.361305
152.056473	81968.585938
152.071365	790.626892
152.144958	16.662918
152.224457	16.875271
152.63443	35.799335
152.681168	20.699032
152.746201	27.68931
152.779099	15.269181
153.009491	20.769016
153.040375	526.886597
153.053436	557.534363
153.138306	13.861087
153.166565	14.21642
153.213821	47.510281
153.226822	34.515274
153.395782	21.050646
153.564514	32.236881
153.642258	10.403261
154.070114	27.803036
155.006287	16.213512
164.057327	57.388073
172.075302	1999.121216
172.080368	72.558205
176.057449	527.312744
192.107376	51.133091
194.067245	6830.199219
194.082489	238.105713
206.067184	341.647949
207.068222	20.9317
250.069427	18.154007
305.114532	372.075867
323.064056	62.186443
323.125092	16462.115234
323.143036	189.908066
323.168152	32.392738
324.116943	136.62793
324.160858	76.8853
324.167847	299.295563
324.178497	76.263977
325.164917	31.264759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212720
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212720
SCANS=1237
110.037125	45.537289
115.03894	836.89325
130.065018	13845.682617
130.076797	131.396576
131.078262	114.399269
131.510132	27.797728
131.719833	17.288324
135.028732	394.974274
144.080338	158.171249
152.042862	105.104668
152.056595	38222.386719
152.070572	309.965759
152.077164	55.580868
152.164932	18.14064
153.134567	46.035713
157.049469	197.309402
172.075699	1449.684326
175.060303	5674.651367
176.323318	20.368576
214.085571	111.301956
248.086487	49.345936
256.095398	287.664734
262.106842	70.944847
286.111206	101.569321
304.102417	75.045898
304.118103	8076.018555
305.923767	18.58201
306.120636	50.701805
324.126923	55.210468
455.163116	268.52948
457.196472	67.676109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212721
PEPMASS=327.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]cn1)C(=O)O
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INCHIAUX=VFBKANHKKRIABY-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212721
SCANS=1238
100.075439	4656.656738
100.084297	95.388199
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102.045532	30.208101
103.05365	611.705505
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154.064209	69.386749
156.079514	19.992456
172.075638	7678.972168
172.085785	108.589508
173.071167	23.591352
173.091431	28.671894
174.323547	37.592636
175.948914	19.664242
201.104126	32.067539
229.133484	9572.401367
229.150497	85.470314
232.1082	38.989666
259.122925	60.316311
259.129028	23.803932
260.130524	47.446831
277.136871	3548.781494
277.146484	97.030853
278.125458	19.215773
278.146484	91.217247
278.192291	33.201706
279.095337	28.932278
286.407318	54.990452
293.198425	54.41761
342.894318	25.103922
567.797546	28.279209
690.432983	22.007763
900.089539	54.377651
977.943359	63.142181
979.611511	34.903343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212722
PEPMASS=368.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-arginine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1c[nH]c2ccccc12
INCHI=InChI=1S/C17H23N5O3/c18-13(16(24)25)5-3-9-20-17(19)22-15(23)8-7-11-10-21-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,21H,3,5,7-9,18H2,(H,24,25)(H3,19,20,22,23)/t13-/m0/s1
INCHIAUX=JGBCIFDRJKFNOE-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212722
SCANS=1239
103.054306	330.544006
104.054771	24.602291
104.893501	16.689135
112.84967	21.065525
117.068878	47.580025
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129.93132	30.949574
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130.011795	40.623661
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130.034103	114.416344
130.039627	24.465471
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130.054276	211.444702
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130.078842	3092.493164
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130.235123	18.193264
130.245712	38.29348
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130.374451	25.695246
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131.08847	62.685432
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131.291718	17.253059
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131.460297	19.80109
131.474716	29.472281
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131.579681	25.565203
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132.038147	19.230183
132.071274	52.574203
132.101807	12307.626953
132.111633	18.439156
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172.075607	8387.904297
172.090012	55.039982
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187.085327	24.540321
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198.12738	160.598389
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256.164398	18.299564
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285.163544	140.764725
286.157776	67.012886
303.170502	1444.263794
303.189484	57.805172
304.163971	23.021189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212723
PEPMASS=346.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(NCCC[C@H](N)C(=O)O)NC(=O)CCc1c[nH]c2ccccc12
INCHI=InChI=1S/C17H23N5O3/c18-13(16(24)25)5-3-9-20-17(19)22-15(23)8-7-11-10-21-14-6-2-1-4-12(11)14/h1-2,4,6,10,13,21H,3,5,7-9,18H2,(H,24,25)(H3,19,20,22,23)/t13-/m0/s1
INCHIAUX=JGBCIFDRJKFNOE-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212723
SCANS=1240
103.053574	257.815582
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131.683258	27.247124
131.811508	21.031763
131.894485	24.625172
132.02861	16.705368
132.102005	12301.774414
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174.117889	29.239033
184.076324	37.628712
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240.141495	40.362839
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285.15567	27.005932
285.162323	168.51004
303.170044	1718.835449
303.185486	37.9333
304.171844	80.579941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212724
PEPMASS=318.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-glutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N[C@@H](CCC(=O)NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C16H19N3O4/c17-12(16(22)23)6-8-15(21)19-14(20)7-5-10-9-18-13-4-2-1-3-11(10)13/h1-4,9,12,18H,5-8,17H2,(H,22,23)(H,19,20,21)/t12-/m0/s1
INCHIAUX=GHKOKKSUHLQHNN-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212724
SCANS=1241
102.047081	50.219273
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213.161377	28.656153
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242.172943	52.200344
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259.194946	47.260677
259.202911	48.056202
260.196747	20.935154
681.269043	23.716494
858.5495	24.62772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212725
PEPMASS=326.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C15H17N3O4/c16-13(19)7-12(15(21)22)18-14(20)6-5-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/t12-/m0/s1
INCHIAUX=SLPAAHGKQPHJBN-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212725
SCANS=1242
100.074829	180.762329
103.053841	302.702148
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118.06501	29.537832
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260.177521	48.28278
592.322998	11.60228
755.949402	13.728784
843.758728	13.670011
960.765869	27.956308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212726
PEPMASS=304.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Indolepropionic acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C15H17N3O4/c16-13(19)7-12(15(21)22)18-14(20)6-5-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/t12-/m0/s1
INCHIAUX=SLPAAHGKQPHJBN-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212726
SCANS=1243
103.053459	156.932144
104.051147	27.505789
109.060265	41.606491
115.054771	297.739655
116.052208	42.939186
117.056602	120.269295
117.069557	2042.907349
118.065735	299.146179
127.053551	526.615784
127.072914	27.071384
128.049103	219.598892
128.056747	42.073669
128.061981	109.209412
129.989685	22.641851
130.035675	18.590321
130.041748	45.101868
130.054108	135.367065
130.064911	59550.371094
130.078156	742.178406
130.086136	79.47084
130.258423	21.619633
130.395828	23.258984
130.683365	22.347261
130.742874	22.677217
130.944077	19.573259
130.990891	22.109879
131.002396	23.883686
131.059494	36.362873
131.075104	58.391563
131.090469	20.135864
131.865814	18.856449
132.080994	957.366638
142.065903	78.199783
143.073013	1013.810242
143.858963	22.863983
143.88443	32.140995
143.962021	19.324924
144.011078	38.926243
144.021484	35.463448
144.033081	32.667732
144.045532	24.535332
144.05307	90.501938
144.061966	69.658066
144.067154	96.237167
144.080719	113276.242188
144.095123	1374.852905
144.105942	19.491068
144.183044	20.85055
144.204819	17.225622
144.324478	21.011442
144.428574	32.460506
144.436539	34.336037
144.590363	17.83729
144.636185	19.406361
144.697159	22.004671
144.711288	20.160877
144.719437	25.804379
144.760788	17.6038
144.777328	20.671572
144.852722	25.266357
144.879349	31.812885
144.96257	20.959791
144.977646	34.287003
145.031067	24.210428
145.063293	69.774094
145.075485	318.562988
145.10379	29.742546
145.115097	43.410427
145.388794	19.967131
145.477219	23.242155
145.55603	18.180187
145.604843	18.193489
145.676193	24.434774
146.084015	36.853455
146.280518	26.407297
155.061081	81.038071
155.067719	28.179476
156.080826	47.413425
159.091522	89.12336
161.081451	22.828598
161.107574	9737.743164
168.08136	51.838364
170.096497	21.669744
172.075424	5976.757812
172.087173	53.908127
185.107773	51.48447
186.091293	954.720154
186.101196	76.044586
186.110245	34.984829
189.10231	939.53894
198.094284	41.131294
199.095703	46.807014
201.09996	45.478615
203.117874	700.540588
203.123352	95.289406
215.118729	305.917511
216.120575	51.347195
273.137939	364.127441
273.149475	41.389862
274.1409	72.181839
295.22699	35.125023
297.139862	75.144913
303.166443	28.959442
314.161163	118.432899
315.147858	419.637177
316.151428	134.186874
332.175659	10202.522461
332.191254	122.011711
332.197235	85.463799
332.204926	17.222326
333.190552	88.167892
333.482941	23.485226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212727
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212727
SCANS=1244
104.636841	30.117323
109.05127	50.572659
119.035172	1577.280029
135.917221	49.224251
135.948151	10.912263
135.974457	23.809629
135.986115	57.437267
135.994125	50.028866
136.016434	14.479463
136.036087	167.20961
136.042618	28.117712
136.050552	97.916595
136.061569	185718.359375
136.075745	3183.193604
136.088409	17.573994
136.156006	45.716225
136.162003	14.140226
136.202316	16.332853
136.373795	23.698677
136.400314	342.556366
136.407669	306.415161
136.520767	24.42412
136.542191	20.62211
136.634293	24.532007
136.664627	11.29528
136.731094	33.185486
136.738251	77.111816
136.748001	26.92828
136.793152	34.94759
136.835419	37.006222
136.858368	43.694111
136.873642	27.655264
136.891296	13.71569
136.909912	38.129017
136.975098	18.38809
137.008865	28.547583
137.019928	16.402557
137.028549	36.954723
137.034622	11.551318
137.04628	82.554108
137.058441	1481.94165
137.089767	73.041008
137.101776	73.357025
137.116196	19.319948
137.128387	33.226704
137.153458	16.973869
137.170013	33.078892
137.231918	22.611641
137.287766	17.862173
137.295547	26.413565
137.30899	10.964482
137.3181	16.370325
137.324829	23.528122
137.447281	17.27393
137.457718	34.975067
137.554733	19.319948
137.587204	12.49027
137.630737	10.987556
137.679306	13.087685
137.706985	25.812531
137.75975	19.363482
137.80954	10.912263
137.976212	36.145897
138.026535	15.451304
138.051834	32.457626
148.060364	148.913223
149.070572	93.732529
162.078583	82.178566
178.072525	445.904114
227.10025	17.219261
232.083359	64.553345
250.089081	116.723404
250.094101	532.083191
250.103271	20.727465
251.098251	60.809937
268.102692	84.456406
317.855042	27.952787
347.200684	87.179787
348.046692	87.338402
348.070221	14358.680664
348.089539	250.941757
349.083069	24.778681
349.089844	103.286613
350.223145	27.484213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212728
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212728
SCANS=1245
115.03804	63.608036
119.035301	1350.776978
121.51696	29.998993
135.920425	12.661153
135.957626	51.139851
135.98143	43.840622
135.987549	15.14042
135.999054	53.478207
136.01091	132.619858
136.029083	74.615135
136.038895	38.710487
136.048401	164.952148
136.061813	167036.578125
136.076248	3095.957764
136.084244	37.444157
136.124115	16.811253
136.149628	36.113884
136.249985	16.148565
136.400604	271.839264
136.407898	254.662262
136.600235	11.071795
136.645828	28.933298
136.655045	33.967278
136.693863	10.069263
136.707092	15.37496
136.719315	18.804747
136.727814	16.369476
136.81041	28.222385
136.824173	27.047285
136.835342	11.479915
136.850067	21.377607
136.861343	17.755968
136.882538	51.61895
136.905716	35.535042
136.931091	24.780149
136.953903	22.183359
136.968277	23.269127
136.99324	13.514549
137.020966	16.244898
137.050003	42.246067
137.0569	65.895477
137.098297	17.387388
137.112915	15.34749
137.177597	17.456392
137.209671	17.385521
137.218079	11.547167
137.22995	37.531746
137.289932	22.044046
137.317444	20.656094
137.431885	15.658134
137.541183	11.664839
137.615753	27.914042
137.883163	38.406918
137.927551	12.718078
138.061996	30.660395
138.102234	13.778506
138.514496	14.299913
148.059143	68.937187
149.068054	18.245089
178.073517	335.929352
213.018692	49.450493
250.094345	637.897522
251.090546	41.358536
330.05896	103.031715
348.05545	143.871613
348.070312	13726.830078
348.090332	237.657944
349.05542	14.611344
349.065582	131.403259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212729
PEPMASS=453.454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Behenic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)N(CCCCN)C(=N)N
INCHI=InChI=1S/C27H56N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(32)31(27(29)30)25-22-21-24-28/h2-25,28H2,1H3,(H3,29,30)
INCHIAUX=SETUYINPHUIBQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212729
SCANS=1246
123.053658	86.620613
124.037384	91.667282
125.018959	90.615868
151.046585	493.689148
152.034027	527.225647
169.05867	577.877441
491.381622	14348.695312
491.398224	377.642273
492.415283	120.659508
492.462982	64.964836
493.477722	15.427542
494.057831	11.820941
494.139832	30.316868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212730
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212730
SCANS=1247
102.055901	440.581177
104.725883	122.545998
104.882767	90.411835
104.955803	38.326797
104.980392	33.983269
104.988998	62.69215
104.994919	61.370075
105.014694	1913.637695
105.023598	71.490974
105.032951	657178.8125
105.043678	15314.817383
105.051903	1258.498901
105.097321	40.726582
105.122871	23.833752
105.169258	25.107597
105.19281	18.114651
105.212502	29.534817
105.262894	595.398254
105.309464	13.398741
105.322304	505.016266
105.330421	242.607498
105.336494	183.239243
105.342735	10.676578
105.495308	16.706181
105.513229	14.185004
105.520889	50.40797
105.527618	245.838547
105.535812	18.610191
105.556198	26.315041
105.583916	606.472412
105.620956	10.077297
105.633469	23.501963
105.646942	327.249634
105.657669	19.869261
105.675232	21.774078
105.688408	160.509949
105.702904	27.515095
105.716873	157.869232
105.723557	29.636631
105.731918	23.073555
105.744286	19.897659
105.754982	19.940327
105.774971	57.631935
105.793472	17.123747
105.797928	29.978914
105.813316	29.513628
105.822296	260.453186
105.832047	34.208794
105.843872	28.263851
105.853127	41.598042
105.866394	139.108414
105.871071	25.331188
105.881012	639.626404
105.895515	410.591248
105.903503	18.428322
105.90934	50.341915
105.919472	36.391613
105.942421	65.776062
105.97049	239.110382
105.990791	31.099594
106.01075	351.631073
106.019394	1365.999512
106.026886	112.842247
106.050171	364.609528
106.065697	231.225677
106.094223	12.168806
106.104523	28.191948
106.110992	24.39686
106.120628	23.909184
106.130463	609.368896
106.186394	31.609238
106.212196	10.29711
106.222778	20.217058
106.230347	90.988533
106.243706	23.246172
106.288033	11.594464
106.29673	12.952675
106.38369	1484.969604
106.402412	31.243061
106.4114	31.048332
106.453255	14.610984
106.45993	30.292585
106.510368	14.696629
106.597511	20.89365
106.677856	11.586022
106.8405	41.987644
107.285339	17.250439
113.100456	13.715835
114.055168	23.847355
151.631989	45.814468
174.090973	10968.322266
202.086044	85.720039
203.090652	24.998737
220.095642	2887.493164
221.099472	261.763947
221.108063	62.101101
750.966064	231.26825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212731
PEPMASS=282.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzoic acid_L-histidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1
INCHI=InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1
INCHIAUX=AUDPUFBIVWMAED-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212731
SCANS=1248
106.036026	69.281136
115.053917	116.811501
117.057518	152.433365
129.10173	63.220444
130.064453	230.258667
130.069214	43.825428
132.080261	431.874969
142.065536	37.433933
144.059753	14.227139
144.080093	71.722557
158.08313	127.52874
159.092117	544.185242
160.078583	18.046394
167.056183	22.29812
167.060211	38.890182
185.071548	267.084656
203.082291	117.279854
204.050858	40.803638
231.11116	96.798531
231.117859	88.854004
232.055115	35.24556
232.076614	661.632019
232.089767	106.014351
278.583099	183.636444
323.199432	191.630997
487.504333	226.680893
548.488953	156.269852
788.700378	83.150002
963.654663	78.637817
1183.665283	156.269852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212732
PEPMASS=260.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzoic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1
INCHI=InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1
INCHIAUX=AUDPUFBIVWMAED-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212732
SCANS=1249
105.03331	36932.089844
105.044144	959.0
105.049103	108.0
106.700722	302.0
115.074516	100.0
116.466995	86.0
119.318253	86.0
126.540695	86.0
153.953888	86.0
166.006287	86.0
166.930344	86.0
169.145447	86.0
178.017685	86.0
180.608734	86.0
185.547363	86.0
187.865082	86.0
190.122177	1096.0
191.121033	74.0
194.606491	86.0
214.898514	95.0
218.12001	138.0
219.220871	86.0
220.889023	86.0
224.686691	86.0
225.101227	86.0
234.221512	86.0
236.126678	104.0
241.517303	86.0
242.935043	86.0
245.526978	86.0
248.944809	86.0
256.665924	86.0
259.947418	86.0
262.52652	86.0
266.932037	86.0
271.477692	86.0
278.195251	86.0
289.530853	86.0
295.537262	86.0
296.791412	86.0
306.414062	86.0
327.903564	86.0
344.746429	86.0
345.715271	86.0
347.112549	86.0
347.399384	86.0
351.356689	86.0
365.473785	86.0
374.415405	86.0
384.11734	86.0
426.316681	86.0
430.282166	86.0
434.724304	86.0
438.768097	86.0
446.354156	59.0
451.22522	59.0
458.514099	86.0
460.507233	86.0
461.856354	86.0
463.910828	86.0
464.587646	86.0
465.576691	95.0
476.333466	86.0
504.559845	86.0
513.973511	86.0
522.655212	86.0
524.085266	86.0
533.105347	86.0
544.318359	86.0
558.094177	86.0
575.578674	86.0
579.277283	86.0
593.256348	86.0
601.563477	86.0
607.820129	86.0
621.150574	86.0
632.964905	86.0
636.351868	86.0
651.047363	86.0
675.673096	86.0
689.476379	86.0
693.656128	86.0
731.332581	86.0
740.039795	86.0
764.749573	86.0
798.753418	86.0
800.31665	86.0
818.34967	86.0
868.315186	86.0
869.129883	86.0
897.829529	86.0
925.542175	86.0
932.473816	86.0
951.717651	86.0
957.637939	86.0
983.373474	86.0
1085.335815	86.0
1092.571045	86.0
1130.458618	86.0
1132.42395	86.0
1163.280151	109.0
1198.778076	86.0
1199.082642	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212733
PEPMASS=242.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzoic acid_L-histidine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1
INCHI=InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1
INCHIAUX=AUDPUFBIVWMAED-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212733
SCANS=1250
104.050224	68.644722
104.77198	53.864136
104.949921	24.938927
105.004227	96.075432
105.014641	120.41465
105.020538	2180.565918
105.033081	515988.90625
105.04393	13655.235352
105.053177	27.198963
105.07164	134.738083
105.08709	26.611288
105.104507	87.342979
105.178352	26.337826
105.241768	83.459183
105.330605	51.492344
105.33712	21.762697
105.514061	89.562637
105.54615	26.056389
105.705894	64.524696
105.771034	28.282825
105.785751	29.918076
105.793678	18.423986
105.824181	17.728159
105.880249	14.871545
105.909515	17.475674
105.944824	33.128632
105.966423	75.626434
106.052269	237.573975
106.140419	15.783059
106.553696	79.735718
149.235611	285.302185
162.084778	165.277954
163.145203	158.06459
164.068787	89.893341
190.122406	10458.21582
192.011719	29.607111
212.529633	218.725937
218.117081	88.315315
236.125778	124.893288
261.753479	170.339844
456.75354	170.702423
774.247131	185.314743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212734
PEPMASS=279.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzoic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O
INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1
INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212734
SCANS=1251
103.053795	5083.588867
103.067268	25.282114
103.752449	32.427433
104.049637	37.689526
104.570702	25.405136
104.710548	23.909338
104.78228	45.259441
104.808167	24.136112
104.84539	30.177691
104.935104	681.648743
104.960426	54.850368
104.971268	284.065033
104.983917	760.311401
105.002716	88.383156
105.011032	485.123047
105.022125	290.474976
105.033073	445586.53125
105.039688	2478.216309
105.045311	9556.572266
105.051811	567.226685
105.084221	181.093597
105.118698	43.232662
105.136421	25.253365
105.196014	143.185028
105.280022	25.769531
105.322861	167.223969
105.330452	265.128204
105.336655	243.280807
105.381996	86.1418
105.392273	31.976198
105.484856	26.533426
105.496353	29.723389
105.520981	73.678902
105.563606	41.755348
105.602692	125.828743
105.623299	32.456154
105.639137	26.584496
105.665047	44.488079
105.683083	26.853788
105.714951	35.320309
105.741028	38.943802
105.749123	213.570068
105.76088	82.441238
105.771271	241.069031
105.813515	22.568083
105.839211	222.348221
105.852295	171.704666
105.870293	24.287855
105.887093	25.198517
105.894691	26.939045
105.960037	606.93042
105.982277	139.492203
105.993317	53.492012
106.00605	188.306412
106.020638	33.472145
106.024551	112.890671
106.065041	29.396717
106.071022	64.860573
106.136887	331.398163
106.176857	22.478104
106.205925	29.849155
106.214111	117.266876
106.225449	23.55633
106.232437	106.674858
106.418968	22.537745
106.449921	25.549852
106.633934	127.118492
106.778992	167.725067
107.037659	46.915161
107.120369	167.775482
118.065308	1212.993164
119.072182	49.628639
120.080421	65537.734375
120.091393	315.595123
120.100128	30.927195
121.075691	71.88282
121.098251	36.95248
121.175117	23.590084
121.698135	331.882874
127.049347	36.636925
170.056061	41.540905
183.038315	118.949623
198.086853	51.694267
207.07959	35.08308
224.10733	6081.272949
224.115677	458.520233
224.12648	29.477011
224.149292	56.096634
252.100647	46.225964
269.14563	98.792534
269.152283	54.341663
269.160126	34.810585
270.112427	359.329529
270.150726	63.086075
271.058655	32.524162
271.10907	39.149033
271.176331	147.148041
349.780487	31.773806
561.244995	70.003601
606.318665	40.119057
651.544373	85.39109
668.831909	190.202377
683.780579	85.868675
787.501099	118.465294
1178.095581	153.771027
1181.35376	26.898621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212735
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212735
SCANS=1252
119.035713	1409.551147
120.349846	10.89213
135.943741	17.608227
135.973694	37.331024
135.98764	40.440079
135.996048	72.687988
136.01918	79.271873
136.027222	13.096129
136.032715	57.930309
136.038162	103.674751
136.048065	209.209
136.061554	185568.9375
136.070038	32.812454
136.075775	3452.922607
136.084518	29.111275
136.087311	18.45401
136.234299	28.43738
136.40033	362.527832
136.407669	280.973938
136.636963	18.274097
136.644897	14.749747
136.661957	15.971696
136.669312	17.843073
136.692871	32.646442
136.71022	23.218111
136.718689	12.55894
136.774063	49.142105
136.818985	11.096673
136.826447	22.608568
136.851196	47.808548
136.869537	46.552513
136.875427	18.91626
136.903091	12.627102
136.914703	30.261738
136.929962	49.189514
136.940674	18.081963
136.956482	17.49617
136.978867	13.806107
137.008575	40.176949
137.027878	10.458685
137.035141	21.740562
137.041946	33.529583
137.049774	37.611195
137.058197	2531.133545
137.073532	42.192142
137.105759	10.83611
137.126709	52.062962
137.149094	50.418072
137.17807	46.091232
137.227509	45.05751
137.241257	45.158283
137.299393	12.53174
137.333267	16.739361
137.397659	11.28426
137.433594	23.636486
137.445648	23.045546
137.509171	13.153726
137.618134	39.299919
137.659622	25.348042
137.667389	12.680968
137.916107	16.281387
138.040176	18.993914
138.228363	34.30925
138.290649	12.45085
138.639603	11.161915
178.071991	408.927765
214.071991	50.577412
250.092285	850.052185
348.07016	14276.250977
348.088715	144.316315
348.099091	46.997566
349.084412	91.201492
349.210907	12.846697
349.473328	21.779106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212736
PEPMASS=348.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212736
SCANS=1253
109.048325	37.927589
119.03479	1097.564209
135.98381	26.273333
135.993423	44.708824
136.008347	28.54211
136.026581	27.869711
136.035538	144.106781
136.048874	245.144119
136.061447	122467.351562
136.069366	62.90271
136.075287	1526.54541
136.085678	37.413609
136.142578	40.65398
136.23616	26.886623
136.400391	180.293015
136.407578	130.968735
136.694626	14.655271
136.703156	10.313521
136.736771	37.215931
136.772034	45.056313
136.801865	18.539841
136.818985	27.882959
136.829941	17.169308
136.849686	18.535976
136.87941	25.305204
136.895264	11.902734
136.900864	15.094782
136.91153	12.257815
136.935989	26.848316
136.951355	14.891752
136.966217	12.02597
136.988907	27.114101
137.006271	20.405043
137.046539	86.173927
137.059265	383.651184
137.07225	104.880905
137.081757	10.422545
137.113678	13.083104
137.134064	34.960712
137.169724	19.421568
137.412354	19.280226
137.474731	30.164526
137.490509	23.591015
137.539978	10.192714
137.551559	11.681583
137.624054	10.685497
137.671112	27.675953
137.761093	15.538734
137.810059	25.470665
137.834839	10.508781
138.006119	18.177282
148.063232	126.550049
178.074371	146.823456
250.093506	514.994629
301.082153	52.848732
330.061249	47.835239
348.070557	11415.240234
348.090637	224.734421
348.108215	18.733273
349.058533	20.874826
349.111115	22.156656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212737
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212737
SCANS=1254
119.034546	374.420258
136.012054	14.248503
136.031967	33.068249
136.061493	52644.679688
136.073944	378.900421
136.084595	18.270472
136.407745	19.471672
136.661011	30.000866
136.971725	17.794645
137.116119	42.639137
137.174973	43.154255
137.25592	37.366867
137.396927	36.331089
137.643829	37.893497
172.027115	33.987728
209.446457	79.767456
250.091003	368.678925
348.058655	297.122986
348.070435	4816.041504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212738
PEPMASS=524.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ferulic acid_adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(/C=C/C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O
INCHI=InChI=1S/C20H22N5O10P/c1-33-12-6-10(2-4-11(12)26)3-5-14(27)24-18-15-19(22-8-21-18)25(9-23-15)20-17(29)16(28)13(35-20)7-34-36(30,31)32/h2-6,8-9,13,16-17,20,26,28-29H,7H2,1H3,(H2,30,31,32)(H,21,22,24,27)/b5-3+/t13-,16-,17-,20-/m1/s1
INCHIAUX=OZXLOFRUILVEDI-NLGGRGNSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212738
SCANS=1255
119.034973	1105.712646
119.041359	68.945328
135.764954	78.723984
135.85788	51.617317
135.968155	21.239939
136.002121	22.134619
136.019257	14.520531
136.051163	74.363792
136.06134	121385.109375
136.068481	210.493988
136.075821	1371.267578
136.08522	54.143147
136.091675	11.985145
136.149109	23.949772
136.178436	40.30407
136.243896	27.641329
136.293396	33.958202
136.400314	140.855011
136.407593	130.580536
136.553467	12.636304
136.584854	26.468842
136.759949	23.237703
136.81813	53.070625
136.832428	47.753586
136.863998	32.645039
136.878769	25.701162
136.921539	39.390907
136.963348	62.646725
136.990921	32.902512
137.009232	33.732227
137.017151	59.545815
137.031052	36.987846
137.04689	62.318539
137.056824	124.3703
137.08754	56.524925
137.182022	16.561134
137.21666	16.446255
137.226776	46.027462
137.289017	20.729183
137.594788	21.354818
137.813812	27.602768
137.98465	15.355293
138.061783	130.056488
148.059753	43.604801
232.084335	111.791313
250.091888	347.947998
252.198669	15.278077
348.069824	10649.669922
348.084869	200.302124
348.096985	73.538322
349.231354	20.408787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212739
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212739
SCANS=1256
103.052757	120.0
104.621178	11.0
107.046402	116.0
117.033394	2373.970947
117.043846	13.0
118.043388	136.0
118.76973	11.0
122.989868	11.0
123.561844	11.0
128.470093	11.0
129.06514	1045.0
130.048599	59.0
134.035202	138.0
138.181686	11.0
139.952332	11.0
144.996979	54.0
145.006424	21.0
145.02858	7546.097656
145.04306	358.0
145.053711	78.0
146.420761	22.0
147.555649	49.0
148.966995	122.0
149.058746	1714.07019
149.072449	161.0
176.747787	66.0
177.053986	11934.333008
177.136368	68.0
177.301544	31.0
177.862457	13.0
177.885498	26.0
177.902267	25.0
177.99025	24.0
178.067795	49.0
178.074081	109.0
178.097137	24.0
178.338257	27.0
179.125656	12.0
179.350632	29.0
180.051743	25.0
187.438889	11.0
231.967392	11.0
233.529648	11.0
234.240631	11.0
246.137589	11.0
267.517365	11.0
297.256958	11.0
311.349426	12.0
325.026001	11.0
331.62262	11.0
337.194489	11.0
337.944763	11.0
348.313263	11.0
369.013275	12.0
380.138306	12.0
403.148895	11.0
418.723511	11.0
440.585938	11.0
473.540405	11.0
508.348816	11.0
516.783081	11.0
545.491394	11.0
569.595398	11.0
611.900085	11.0
655.156982	12.0
655.856628	11.0
676.276978	11.0
682.368103	11.0
707.440125	11.0
744.117126	11.0
748.42041	11.0
757.107544	11.0
804.071472	11.0
910.163086	11.0
931.725098	11.0
1003.092163	12.0
1104.918457	11.0
1119.316406	11.0
1120.299316	12.0
1140.746094	11.0
1157.848022	11.0
1161.206665	11.0
1197.841431	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212740
PEPMASS=346.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetyl-L-glutamic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
INCHI=InChI=1S/C13H23N5O6/c1-7(19)17-8(4-5-10(20)21)11(22)18-9(12(23)24)3-2-6-16-13(14)15/h8-9H,2-6H2,1H3,(H,17,19)(H,18,22)(H,20,21)(H,23,24)(H4,14,15,16)/t8-,9-/m0/s1
INCHIAUX=OSFBBAOXWKMCLF-IUCAKERBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212740
SCANS=1257
101.097961	13.0
102.057213	120.0
109.200623	13.0
112.08506	132.0
112.341278	13.0
113.069923	127.0
114.05574	105.0
116.070602	348.0
118.03157	28.0
129.102951	83.0
130.048859	838.0
131.12738	119.0
133.590195	13.0
136.061661	203.0
141.06575	259.0
141.809158	13.0
147.082977	84.0
147.700775	77.0
148.057938	107.0
159.075287	305.0
161.18512	15.0
162.073654	142.0
164.576599	13.0
171.072922	139.0
172.058304	298.0
175.12915	160.0
179.083649	147.0
180.802826	13.0
181.092255	129.0
182.080627	105.0
196.336639	13.0
215.359085	13.0
219.471954	13.0
225.089325	96.0
232.953995	11.0
241.048813	94.0
259.135162	74.0
259.162994	178.0
280.515808	13.0
286.133942	240.0
288.121521	101.0
304.150177	112.0
312.123199	77.0
329.144775	105.0
330.129089	690.571777
346.175507	1818.505249
346.187347	255.473282
346.913666	19.0
347.141876	136.0
347.165283	28.0
348.16095	92.0
350.288879	31.0
360.124969	13.0
402.190857	15.0
475.46994	13.0
515.826538	13.0
564.703003	13.0
569.385437	13.0
572.462708	13.0
585.964294	13.0
624.191467	13.0
627.177246	13.0
651.720459	13.0
661.928223	13.0
696.023987	13.0
742.674011	13.0
746.419495	13.0
754.119934	13.0
759.841125	13.0
824.507446	13.0
843.466736	13.0
866.0578	13.0
878.563599	13.0
890.905823	13.0
906.111938	13.0
911.955322	13.0
913.426208	13.0
950.167358	13.0
973.135864	13.0
985.58075	13.0
1023.068176	13.0
1044.803711	13.0
1074.352661	13.0
1118.95459	13.0
1128.241211	13.0
1139.389282	13.0
1157.485474	13.0
1187.168701	13.0
1199.799927	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212741
PEPMASS=302.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetyl-L-glutamic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCNC(=N)N
INCHI=InChI=1S/C12H23N5O4/c1-8(18)17-9(4-5-10(19)20)11(21)15-6-2-3-7-16-12(13)14/h9H,2-7H2,1H3,(H,15,21)(H,17,18)(H,19,20)(H4,13,14,16)/t9-/m0/s1
INCHIAUX=XQWXMJQXAJQMDW-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212741
SCANS=1258
113.071136	31.159094
114.054993	38.72781
119.034363	864.360474
130.049042	175.901825
131.052094	63.804646
135.997681	41.947231
136.051025	198.704651
136.061401	91219.007812
136.075516	1020.83783
136.173538	21.443134
136.186646	35.76199
136.302704	15.052815
136.400345	103.84417
136.407867	51.821026
136.923676	28.123325
136.997971	12.929237
137.02002	85.763954
137.057968	257.023438
137.433228	21.091013
179.077347	88.215546
304.152527	81.810654
348.070526	8200.390625
348.193604	19.440912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212742
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212742
SCANS=1259
101.939835	54.0
102.054832	1049.470337
102.060272	106.529663
102.50515	118.0
104.793282	96.0
105.036194	147.0
106.062431	97.0
107.048157	194.0
108.080887	99.0
108.268745	75.0
109.062805	83.0
111.044914	138.0
112.046822	108.0
118.062286	134.0
118.920532	100.0
119.04879	4264.0
119.056129	115.553848
119.062408	100.446152
119.630661	53.0
120.04158	102.0
121.063011	180.0
121.283752	63.0
123.043808	7090.0
123.050507	432.136353
126.056595	122.0
127.108429	62.0
128.034439	54.0
129.858932	67.0
129.984238	90.0
130.049759	54931.0
130.063034	598.623901
130.624817	68.870323
130.71405	70.0
130.735611	53.0
130.876068	69.0
131.044662	239.0
131.069839	63.0
132.089539	96.0
132.145508	74.0
133.619247	58.0
135.911087	56.0
136.039291	111.0
136.075638	30808.21875
136.088333	195.0
136.301376	63.0
136.73262	58.0
136.975143	55.0
137.056198	96.0
137.06131	139.0
137.067078	79.0
137.082901	854.842163
137.190292	54.0
144.065384	804.820007
144.071854	348.0
146.058655	157.0
147.043655	3512.938721
147.05632	180.0
148.057938	109.0
153.066498	81.0
154.049362	121.0
157.064148	88.0
159.08139	160.0
160.076385	139.0
165.054688	8951.614258
165.072632	102.0
166.703064	54.0
172.060593	3998.477783
172.087158	64.0
172.945312	51.0
182.082062	13547.600586
182.094772	213.0
183.556519	54.0
200.070648	225.0
201.083298	103.0
201.102036	461.0
202.073364	57.0
202.087097	6038.222168
202.258713	65.0
203.11734	100.0
220.097015	451.0
222.071609	61.0
244.09671	99.0
246.098206	106.0
247.108017	745.0
248.091736	8805.158203
249.071152	58.0
249.125046	141.0
249.951859	55.0
250.016434	60.0
250.150558	84.0
257.570007	86.0
261.119171	144.0
261.125031	184.0
265.128601	99.0
273.084503	100.0
289.118134	526.819031
289.126587	151.180969
291.144592	109.0
293.113037	3583.853027
293.125732	143.0
294.100433	573.0
294.120026	185.0
306.71936	109.0
307.110077	87.0
307.122375	472.229614
307.129761	3544.770264
311.124451	2181.25415
311.416046	52.0
312.112091	89.0
318.114655	117.0
327.087891	130.0
335.124298	2234.265381
352.199219	110.0
353.135071	2069.881592
355.158813	104.0
355.197296	112.0
356.939941	52.0
1029.291748	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212743
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212743
SCANS=1260
109.622757	69.195122
136.006378	19.760902
136.061417	22344.373047
136.071228	38.313667
136.078476	93.999748
137.05835	79.721436
174.039719	95.880043
196.026047	36.491077
215.097061	104.164604
250.093338	63.842228
258.970459	90.135925
348.06955	2158.513428
348.084442	61.546844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212744
PEPMASS=203.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212744
SCANS=1261
100.111061	20.374891
102.055779	26.081589
105.885529	144.654465
110.097084	16.240057
112.102356	17.116713
112.111824	31908.246094
112.11956	1903.723755
112.122772	47.940063
112.127571	1668.430908
112.807121	11.028117
112.849136	76.68541
113.107605	40.336575
113.117638	31.746716
114.10112	51.21526
114.998276	42.759899
116.070015	23.471212
116.932877	11.59351
121.275238	76.82254
121.995827	71.561638
127.123459	26.984262
129.138687	14057.179688
129.148041	786.55658
129.819656	10.017118
130.108215	16.721062
130.13385	20.888718
142.086868	35.179161
144.102554	284.627045
151.222336	119.22345
151.96489	54.344791
161.127426	43.636806
162.191788	74.268875
171.317566	147.340271
184.871826	42.413509
185.032776	53.189148
186.093246	90.434853
203.151138	121.565056
203.222168	152.514786
203.227066	32.838299
204.223633	17.559948
204.229141	106.489822
215.285339	67.083824
225.204788	73.948616
233.539246	72.642929
258.29895	48.439934
274.248474	137.861786
284.719177	19.335726
285.642181	137.861786
288.452179	66.618462
309.810547	97.979553
351.851471	135.698151
365.557892	50.024551
370.414581	42.325863
378.071167	65.530006
385.929443	118.685745
392.971405	113.394989
407.119507	49.312172
414.581543	118.685745
414.760651	66.214935
417.888367	19.202938
430.203918	125.273979
431.377472	48.974419
444.100586	83.591942
445.995789	74.268875
449.785034	112.047661
495.414856	66.635773
523.718445	50.102245
551.951782	49.992764
573.109314	65.250725
575.78949	66.403236
578.672424	110.244125
578.732849	72.099335
581.653381	148.196793
603.923035	65.529701
681.564392	72.614113
687.64624	42.767914
722.676697	65.409462
734.308472	148.196793
819.985901	41.920155
878.917603	71.949814
909.216187	75.787346
918.464905	50.484665
944.830383	113.394989
950.884277	119.445518
972.685486	50.192928
989.509766	113.964058
1024.978394	49.337368
1026.10498	48.439934
1032.393311	74.538223
1040.564331	146.570862
1091.076294	72.241791
1094.045776	72.502014
1107.134155	123.956795
1116.329834	96.303925
1144.081055	143.44104
1165.429077	110.244125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212745
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lactic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
INCHI=InChI=1S/C9H13N3O4/c1-5(13)8(14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,13H,2H2,1H3,(H,10,11)(H,12,14)(H,15,16)/t5?,7-/m0/s1
INCHIAUX=ZLMAUACYYVAOQD-MSZQBOFLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212745
SCANS=1262
105.736092	10.782749
108.029648	115.06488
108.055504	1230.351929
108.948418	60.640621
109.039711	574.51416
109.052216	85.082146
109.062988	5799.386719
109.075294	46.85553
109.598404	17.818195
110.06115	66.940811
110.0709	36302.640625
110.080528	4182.131836
111.055191	506.832428
111.067673	134.938782
112.988243	197.852814
118.03933	1427.994385
118.059753	25.247995
121.039726	1635.025269
121.075218	289.566803
122.044502	3637.139404
124.618835	57.067818
136.050354	18908.917969
136.064667	235.523102
137.047058	439.911224
138.102982	3344.625488
139.049149	139.218048
139.087433	204.471359
146.997498	296.32428
154.061234	1798.906006
156.077759	243.123215
164.046555	242.919632
167.312073	230.675629
182.056686	3549.20752
182.092667	32054.972656
182.107208	1240.045776
182.931656	18.719086
183.075928	94.794495
187.116577	66.29847
202.994263	229.80986
210.089859	127.830841
218.393661	418.079437
228.09816	3771.120361
228.168839	2123.496582
229.202606	60.966358
400.718109	190.088882
411.300598	23.570581
500.911407	12.555087
514.215515	43.819489
695.841614	437.109406
921.475525	61.075672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212746
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
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INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212746
SCANS=1263
100.074371	2587.639893
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271.053436	169.588837
839.348083	80.927658
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1041.324463	63.124313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212747
PEPMASS=218.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lactic acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)NCCCCNCCCN
INCHI=InChI=1S/C10H23N3O2/c1-9(14)10(15)13-8-3-2-6-12-7-4-5-11/h9,12,14H,2-8,11H2,1H3,(H,13,15)
INCHIAUX=AUKLUVPFAQGDMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212747
SCANS=1264
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212.104446	33.567619
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246.181717	36.908897
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247.180573	90.305145
248.138535	26.624424
486.062683	137.622223
517.697449	51.523533
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656.717834	70.629196
667.321472	133.485855
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954.743286	80.378639
1012.386353	135.565033
1053.35022	132.15004
1115.028809	64.635139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212748
PEPMASS=205.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lactic acid_ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N[C@@H](CCCN)C(=O)O
INCHI=InChI=1S/C8H16N2O4/c1-5(11)7(12)10-6(8(13)14)3-2-4-9/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5?,6-/m0/s1
INCHIAUX=CGJRRZVPYDESID-GDVGLLTNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212748
SCANS=1265
100.112656	3528.546143
100.121651	1024.769531
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102.054604	16669.103516
102.06646	103.983841
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108.309746	113.541237
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805.354126	47.736099
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871.835815	68.462532
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994.793213	47.720451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212749
PEPMASS=204.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Malic acid_2-methylbutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)CNC(=O)C(O)CC(=O)O
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INCHIAUX=QDFWTJAZIBWDIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212749
SCANS=1266
103.054184	2835.088379
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212750
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCN
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212750
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212751
PEPMASS=371.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palmitic acid_ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)O
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INCHIAUX=RBGAPYBYKCFGJS-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212751
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417.219482	15.694385
417.902954	12.083896
417.925659	19.537472
418.169708	18.576759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212752
PEPMASS=388.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palmitic acid_D-methionine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FCVASHHBGGKTGT-LJQANCHMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212752
SCANS=1269
102.089813	229.113907
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370.792542	78.013283
370.80954	59.155071
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370.862427	38.217819
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371.175171	63.863777
371.243317	24.92926
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371.47818	87.586884
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372.076904	38.459953
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372.210541	48.736809
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372.451721	49.615948
372.60849	29.777189
372.619904	37.093018
372.794312	28.516687
372.944794	60.629822
373.350616	26.531029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212753
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212753
SCANS=1270
109.100502	11487.179688
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371.328735	1541.063965
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399.031921	43.757744
399.054962	45.816788
413.351227	179.391312
414.333344	3277.828613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212754
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212754
SCANS=1271
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757.972046	21.0
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1114.157593	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212755
PEPMASS=413.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palmitic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)N(CCC[C@H](N)C(=O)O)C(=N)N
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INCHIAUX=YEOAYBYUFSQPNL-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212755
SCANS=1272
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803.728394	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212756
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palmitic acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)NCCCCN
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INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212756
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346.293274	362.22171
346.312592	31.132055
346.319214	48.004662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212757
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212757
SCANS=1274
108.055122	982.243652
108.069313	130.154175
109.039421	765.188477
109.062943	2420.661865
109.075806	659.285889
109.852989	11.780479
110.07077	15439.175781
110.083382	1170.034424
110.09951	68.592995
110.526047	14.848377
110.743073	32.279968
111.056175	423.881592
111.062027	51.602375
111.067894	94.051109
112.036377	26.370241
118.039185	1055.542236
121.039574	566.373413
121.063293	84.621925
121.075302	587.484924
122.057983	18.482044
123.091698	441.669434
124.231491	34.613644
136.0383	63.82193
136.050232	16828.861328
136.061188	318.50061
136.082672	55.234959
136.086838	104.391014
136.689804	16.523821
137.046692	37.015694
137.071228	108.645302
137.094269	1237.45105
138.084122	66.870857
138.102066	7817.838867
139.048965	220.960938
139.085648	458.77356
139.118942	57.709984
139.124496	67.611732
146.071228	87.475182
147.814133	25.625135
147.99472	15.542611
149.05954	126.152588
149.069977	166.578079
154.060516	1906.411255
154.069946	68.825638
156.07637	119.977196
164.045349	172.602005
164.082001	5081.548828
164.092667	95.985153
165.11525	33.426823
166.133881	263.779785
167.081161	144.58046
167.118011	61.664417
181.086151	166.297577
181.095856	2194.149414
181.104233	45.335667
182.056213	3652.671143
182.078674	73.864571
182.092789	15079.635742
184.108246	129.422653
200.069321	72.690842
208.071472	495.207214
210.087402	1289.424072
210.1241	3778.755127
211.071457	104.30426
211.109268	109.980255
211.224457	17.740114
226.043549	160.279312
226.083481	578.304504
228.098328	5709.424805
228.115494	18.578447
253.079651	436.092499
254.076492	2224.573242
254.113632	10704.150391
254.137115	66.790604
254.897507	34.827724
255.085999	138.39006
255.13414	30.47481
255.236069	19.928217
255.459503	28.067442
255.641434	18.458652
256.132477	146.12822
258.703003	15.91768
282.108582	229.344162
299.102386	54.259483
299.121552	6788.221191
299.133881	46.686867
299.13974	53.548965
299.159271	190.491226
300.0896	25.802839
300.11972	10426.455078
300.299133	16.865036
300.764282	17.483582
301.111969	105.251541
301.145905	31.429352
301.261871	14.104313
700.007324	26.130983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212758
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212758
SCANS=1275
136.061249	5466.980957
147.043869	8026.865234
243.064926	2664.447998
270.484894	12.240283
348.069794	267.946991
359.054169	3921.64209
359.077393	19.369846
361.056519	322.723206
494.106415	4138.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212759
PEPMASS=302.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-Coumaric acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1c[nH]cn1)C(=O)O
INCHI=InChI=1S/C15H15N3O4/c19-12-4-1-10(2-5-12)3-6-14(20)18-13(15(21)22)7-11-8-16-9-17-11/h1-6,8-9,13,19H,7H2,(H,16,17)(H,18,20)(H,21,22)/b6-3+/t13-/m0/s1
INCHIAUX=JLCHYZKXYMKAEG-YIALFULDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212759
SCANS=1276
103.053787	3553.706787
103.061035	51.555916
103.066292	25.20483
104.753532	27.763723
105.015083	24.801691
105.042313	115.635803
105.052071	17.873068
105.069359	31979.521484
105.081207	395.778839
105.371048	10.951087
105.491058	14.376843
105.560028	15.675518
105.743408	16.712158
105.774353	18.715214
105.831253	10.641539
105.864113	14.080009
105.891228	12.925092
105.907936	13.765331
105.946358	10.480861
106.012222	13.507913
106.064598	31.452824
106.090652	27.288727
106.110291	12.069292
106.128578	17.123373
106.2062	20.150007
107.048676	43.699471
118.063377	41.582542
119.048637	17610.042969
119.057793	248.504852
119.064308	96.692596
119.070244	20.115471
119.681892	10.241504
119.687141	13.274521
119.805237	13.986173
119.852295	14.033047
119.953667	18.244545
120.017197	10.374041
120.079643	100.813766
120.32576	11.847783
121.064301	474.105896
122.0588	70.709457
122.096344	138.656342
123.101318	27.180611
128.04924	28.054813
129.102783	16.281233
130.065125	47.275688
146.06015	34.080444
146.908463	10.468187
146.93988	20.445276
147.02597	52.776726
147.043808	48114.441406
147.057602	355.496002
147.070297	36.929844
147.121017	17.984114
147.732193	14.040642
147.741348	17.388149
147.804214	12.668003
147.964554	10.739837
148.074753	157.181122
148.154709	18.025011
148.292191	13.500004
148.302856	13.123802
148.31871	10.837821
148.365707	15.091905
148.654968	21.535629
149.073425	22.470268
150.636841	10.727822
152.10553	38.258904
164.070526	366.213715
176.07016	40.128372
190.086395	55.581818
197.095703	99.213524
197.100677	38.479687
198.100433	14.148969
222.375916	27.150171
226.126236	25.407011
268.10083	20.735706
268.11731	112.60025
268.133118	15479.000977
268.152283	27.406036
268.266785	26.879318
269.147125	57.263508
269.152863	88.659325
269.450897	11.357691
269.569183	11.657088
270.134796	24.733503
270.139862	27.140522
477.183685	53.784554
797.582092	19.673836
926.631287	27.855803
962.09436	13.095831
965.56604	37.917397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212760
PEPMASS=313.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentadecanoic acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCC(=O)NCCCCN
INCHI=InChI=1S/C19H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(22)21-18-15-14-17-20/h2-18,20H2,1H3,(H,21,22)
INCHIAUX=ULCOPHGZBDPFDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212760
SCANS=1277
109.10083	47.238014
123.118301	35.141438
136.061646	18772.798828
136.070694	174.100555
136.07782	163.290558
136.08667	57.202438
137.058136	365.193359
137.811981	17.473043
137.906891	19.838972
213.015366	46.085735
444.284668	72.989265
572.284546	10834.585938
572.342285	10.669337
572.355713	39.40168
572.363647	43.554188
572.376099	28.985573
572.520447	15.120551
573.190308	23.958031
573.319641	38.296711
574.041931	13.102903
574.274414	57.081467
574.480042	19.167904
575.161133	18.659483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212761
PEPMASS=572.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentadecanoic acid_adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
INCHI=InChI=1S/C25H42N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(31)29-23-20-24(27-16-26-23)30(17-28-20)25-22(33)21(32)18(38-25)15-37-39(34,35)36/h16-18,21-22,25,32-33H,2-15H2,1H3,(H2,34,35,36)(H,26,27,29,31)/t18-,21-,22-,25-/m1/s1
INCHIAUX=JGSRYWCYHCUTLY-PXOHRUDZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212761
SCANS=1278
103.075287	107.293465
109.101219	544.590271
110.033203	509.157654
111.116837	357.075714
113.131676	99.483055
115.039299	479.543701
116.040901	27.297129
123.116936	331.406281
125.131561	87.888214
127.147461	91.403549
135.030533	1604.828979
137.131485	94.635353
151.146561	69.594398
151.880936	55.771336
151.891632	29.177206
151.92804	78.838409
151.982147	32.351105
151.990402	35.438644
152.001617	43.899643
152.01947	135.390289
152.033539	95.698959
152.040894	216.163742
152.048523	38.532772
152.056854	248088.328125
152.071152	6874.083008
152.104248	17.951977
152.160446	25.300844
152.244446	35.210232
152.343002	22.944231
152.382065	48.01276
152.392456	70.436394
152.414368	519.048645
152.422089	585.07373
152.575867	36.761509
152.613556	15.756327
152.655685	17.66547
152.680115	38.565109
152.70433	46.183819
152.714066	19.731358
152.721451	16.236612
152.769592	12.713442
152.778061	22.436687
152.789886	24.930159
152.823975	25.630526
152.831512	18.967239
152.838715	16.03791
152.861526	11.392702
152.869431	26.784748
152.928604	33.867062
152.948959	46.588268
152.966629	27.226797
152.976761	27.818722
152.986618	19.122387
152.996582	11.143721
153.004486	27.427382
153.038422	43.786182
153.053223	80.013046
153.067291	41.110924
153.114304	12.443423
153.125854	45.136635
153.134888	72.813736
153.187714	44.00111
153.216019	22.44062
153.223282	47.860043
153.238708	26.939322
153.293732	43.089943
153.350494	31.9844
153.378494	39.841385
153.426926	29.407972
153.445084	16.032085
153.486954	21.22517
153.61467	24.641268
153.625443	45.777405
153.71817	13.245028
153.932312	14.486204
153.998657	20.662209
154.010315	11.861651
154.045807	30.251673
154.059586	369.681854
154.17395	43.679451
165.16069	229.923996
208.217102	10.376444
225.221008	1797.186279
225.231918	74.131058
243.231979	117.525688
248.076538	136.150116
261.242401	59.119614
357.246277	134.84079
357.263611	14990.449219
357.288269	144.980377
357.456421	11.331246
358.493286	24.319511
359.29364	32.930428
376.269684	521.776367
376.289734	15.903236
377.27417	303.708862
378.278412	16.323408
508.312561	8748.001953
508.334991	258.39975
508.344208	19.740492
508.358551	81.622047
509.332367	121.366196
509.364929	50.461231
510.393951	47.789948
903.901245	12.686286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212762
PEPMASS=508.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentadecanoic acid_guanosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
INCHI=InChI=1S/C25H41N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(32)27-25-28-22-19(23(35)29-25)26-16-30(22)24-21(34)20(33)17(15-31)36-24/h16-17,20-21,24,31,33-34H,2-15H2,1H3,(H2,27,28,29,32,35)/t17-,20-,21-,24-/m1/s1
INCHIAUX=AQROBPJXCYTCLC-FGSUIDRYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212762
SCANS=1279
102.054321	3330.862793
104.052483	38124.457031
104.612854	43.498466
104.924728	40.310978
105.036453	282.564087
106.048065	1078.595581
109.101501	1050.224487
123.117424	650.280945
133.031601	22187.636719
133.038773	312.659821
133.045746	267.332489
133.626572	21.638723
135.026566	448.872009
137.131134	180.404007
150.05806	52518.613281
150.073563	509.517914
150.16571	38.708851
150.619827	16.498466
150.954971	22.792681
151.104034	20.535065
151.436279	44.294212
152.053955	729.448364
225.221085	1975.665039
250.250977	106.484764
326.269165	9651.132812
326.284424	158.155289
356.261536	593.187683
374.271851	2548.876465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212763
PEPMASS=374.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentadecanoic acid_L-methionine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)O
INCHI=InChI=1S/C20H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17-25-2/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1
INCHIAUX=MVODIAVIVSDFOV-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212763
SCANS=1280
102.090637	108.060051
109.1008	1357.347168
111.115845	358.608429
116.03418	4425.852539
123.116661	467.282104
133.060623	22422.820312
133.082458	93.395241
133.966583	29.189571
137.132339	464.551514
139.151367	64.836517
141.162018	197.350647
151.150803	99.610413
207.211868	483.343231
224.236603	209.847641
225.221313	7823.151855
242.247894	2355.385254
298.239227	95.43914
312.25473	168.111649
339.265228	158.12175
340.247803	20133.537109
340.271881	173.399429
356.336334	192.838913
357.275421	1474.102417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212764
PEPMASS=348.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212764
SCANS=1281
103.086441	5156.617676
109.102135	1566.063232
111.117683	194.372208
123.116035	435.238678
127.148148	143.233093
137.132538	347.923889
151.14801	502.365967
207.211349	306.652802
225.221191	2320.013184
310.274109	3229.425049
327.300812	8121.299316
912.041199	93.682831
1088.484497	16.788921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212765
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212765
SCANS=1282
106.856583	12.0
116.074142	12.0
133.205688	12.0
141.510117	12.0
174.705338	12.0
177.900146	12.0
199.411865	13.0
217.058701	12.0
236.389648	13.0
237.288803	12.0
255.941696	12.0
261.134949	80.0
269.011963	89.0
276.187012	88.0
280.547363	12.0
302.369629	12.0
304.7229	12.0
325.947021	72.0
341.964264	12.0
357.224854	95.0
387.152222	84.0
388.516266	80.0
421.130859	12.0
427.40683	38.0
427.997986	27.0
428.498505	13.0
428.784668	17.0
428.807434	107.0
429.093689	24.0
429.185089	115.0
429.20105	31.0
429.240082	145.0
429.275879	88.0
429.296936	207.0
429.318604	61391.121094
429.343903	307.668274
429.380035	35.0
429.519989	53.0
429.930206	12.0
430.023712	214.0
430.081116	25.0
430.138641	12.0
430.164703	15.0
430.186646	92.0
430.223358	37.0
430.284851	73.0
430.444916	12.0
430.555695	12.0
430.614349	12.0
430.699554	53.0
430.7052	15.0
430.711639	49.0
430.773254	78.0
430.803406	12.0
430.852692	41.73077
431.002289	12.0
431.077271	15.0
431.149017	39.0
431.22403	45.0
431.237549	93.551094
431.297974	236.666672
431.455627	44.0
431.484985	62.0
431.527405	29.0
431.605225	77.254547
431.648132	36.0
431.896149	87.0
431.990814	24.0
432.160583	25.0
432.225891	12.0
432.38916	67.0
432.407166	99.0
432.434906	12.0
432.487152	32.0
432.578613	45.0
432.647217	14.0
432.748474	58.0
432.928192	13.0
433.013184	60.0
433.304108	55.0
433.356415	86.0
433.817535	38.0
434.517853	22.0
434.678284	13.0
439.679657	32.0
442.906403	29.0
465.861115	12.0
488.156158	12.0
504.714722	12.0
521.420349	12.0
559.29657	12.0
599.715454	12.0
710.082886	12.0
712.210571	12.0
748.824463	40.0
748.919006	75.0
750.863037	112.0
828.481201	12.0
878.936462	12.0
893.214233	12.0
954.258423	12.0
959.855713	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212766
PEPMASS=242.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyroglutamic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCCCNC(=O)[C@@H]1CCC(=O)N1
INCHI=InChI=1S/C10H19N5O2/c11-10(12)14-6-2-1-5-13-9(17)7-3-4-8(16)15-7/h7H,1-6H2,(H,13,17)(H,15,16)(H4,11,12,14)/t7-/m0/s1
INCHIAUX=WZCAYCPHICMVLZ-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212766
SCANS=1283
100.0756	1585.831421
102.054008	2846.783447
102.127991	7405.003418
111.054291	805.234558
112.038513	83.654144
113.07132	958.636841
114.100624	3213.253906
117.050774	388.157349
129.066422	505.493286
129.100449	1787.292969
131.127914	229.80545
141.064087	1767.720459
141.112228	3073.207031
154.061111	768.78418
154.134171	362.685333
165.10231	335.633606
165.113815	63.291992
180.113007	754.274963
182.128464	3087.802979
183.112244	17341.560547
184.275208	49.407867
197.139954	1075.235352
200.139359	1953.455444
208.10817	4767.824707
225.133102	8496.262695
241.906891	101.660522
242.160873	33251.664062
242.181564	27.236002
243.791763	45.432671
244.240021	28.130404
322.262756	229.089294
470.850891	139.885895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212767
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212767
SCANS=1284
100.991165	732.325134
101.070282	84096.578125
101.079796	873.93103
102.054642	19386.810547
112.040291	446.776825
112.054062	41.16711
112.074013	110.073677
113.070023	287.484772
124.076843	490.596893
129.066376	364.870117
130.085083	8645.491211
139.051437	99.369995
139.087387	1378.412231
140.071136	254.373199
141.10318	566.508545
147.113815	824.272095
152.068909	1580.379883
161.986282	378.455963
167.082123	876.630737
168.112152	2724.799805
169.096725	15741.212891
184.10524	477.831818
194.09288	275.445282
195.076309	11025.682617
197.127274	401.945007
212.103058	74194.875
212.11763	90.963707
212.742676	47.796051
212.951187	31.610785
213.262192	10.648158
213.558853	24.611319
258.143951	502.723969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212768
PEPMASS=287.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyroglutamic acid_L-citrulline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N[C@@H](CCCNC(=O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
INCHI=InChI=1S/C11H18N4O5/c12-6(10(18)19)2-1-5-13-11(20)15-9(17)7-3-4-8(16)14-7/h6-7H,1-5,12H2,(H,14,16)(H,18,19)(H2,13,15,17,20)/t6-,7-/m0/s1
INCHIAUX=LQADBJXYEWRZQV-BQBZGAKWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212768
SCANS=1285
103.124557	163.238312
113.070511	482.785828
114.090843	97.469353
120.07428	135.840363
124.611694	183.547318
129.064606	4741.116699
129.102341	140.766693
130.048721	213.198853
132.10202	12069.962891
133.101913	547.234436
138.05365	23.779644
141.065735	409.026215
152.108154	255.808975
157.107452	219.217056
169.134308	168.893768
171.149918	20.025398
179.116653	35.872887
197.127853	11203.953125
197.144928	49.20607
225.12561	75.624535
243.133041	786.802124
243.144272	37.457481
420.447906	17.275644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212769
PEPMASS=256.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Succinic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
INCHI=InChI=1S/C10H13N3O5/c14-8(1-2-9(15)16)13-7(10(17)18)3-6-4-11-5-12-6/h4-5,7H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t7-/m0/s1
INCHIAUX=WMTYFTFNLCUEQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212769
SCANS=1286
101.022156	744.0
109.713203	536.0
110.070358	43245.980469
120.439323	590.0
126.653671	536.0
137.466293	536.0
145.131302	590.0
147.590012	590.0
152.763443	590.0
153.214142	590.0
156.076141	3107.647461
158.14476	536.0
161.520233	590.0
161.56813	590.0
161.95166	590.0
167.53949	590.0
176.244858	590.0
176.695526	590.0
183.745834	590.0
188.062897	536.0
191.072983	590.0
191.1772	1126.0
191.238007	536.0
192.151321	590.0
192.425735	536.0
194.141983	590.0
202.430618	590.0
205.103027	590.0
206.987747	590.0
210.088196	7812.403809
222.085571	590.0
223.163528	536.0
223.463959	649.0
225.459351	590.0
226.110703	590.0
236.051712	590.0
238.078186	7942.265625
242.25975	590.0
256.044128	1215.0
256.093414	2210.754639
256.434418	590.0
257.126038	425.0
269.267059	536.0
298.221802	590.0
342.033936	590.0
347.891357	590.0
381.94104	536.0
383.661865	536.0
390.447296	590.0
417.182281	590.0
425.020416	708.0
430.425415	590.0
478.364777	590.0
481.047913	590.0
485.180084	536.0
485.757996	590.0
490.184998	590.0
516.18335	590.0
529.325989	590.0
535.733887	590.0
590.092834	590.0
601.239685	536.0
601.53241	590.0
643.024963	649.0
644.475525	590.0
648.964844	590.0
674.562866	590.0
682.499573	536.0
683.846069	590.0
691.870178	536.0
714.240601	590.0
715.046753	536.0
721.900269	536.0
742.400269	590.0
763.655884	590.0
768.315613	590.0
771.31366	590.0
772.779907	590.0
788.03064	590.0
816.284546	536.0
834.803894	590.0
838.165222	536.0
838.983887	536.0
846.479431	590.0
875.474609	536.0
909.177979	590.0
933.951111	649.0
934.104736	590.0
960.380615	590.0
975.783264	590.0
983.924683	536.0
994.228149	536.0
1004.804382	536.0
1008.451965	590.0
1015.586731	590.0
1026.124634	536.0
1035.766602	536.0
1043.971191	590.0
1053.808594	590.0
1057.901489	536.0
1060.048096	590.0
1068.717773	536.0
1070.484741	536.0
1072.726318	536.0
1076.515747	536.0
1091.137939	590.0
1093.878906	590.0
1154.815063	590.0
1172.602539	590.0
1197.570312	536.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212770
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212770
SCANS=1287
100.03933	540.232544
101.022682	2970.810547
107.048904	700.171326
118.064743	285.24472
119.048988	3913.591309
121.0634	117.353729
123.043808	3324.02002
125.629143	108.987823
136.075348	11793.348633
136.085129	248.270203
147.043488	818.306763
165.054382	2816.059082
172.076035	217.609451
182.080933	1295.697754
200.070984	531.208496
218.081299	4170.072754
236.092499	781.307617
264.088562	762.796997
610.238464	42.536678
687.086304	42.536678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212771
PEPMASS=231.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Succinic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N(CCCCN)C(=O)CCC(=O)O
INCHI=InChI=1S/C9H18N4O3/c10-5-1-2-6-13(9(11)12)7(14)3-4-8(15)16/h1-6,10H2,(H3,11,12)(H,15,16)
INCHIAUX=PRCZRNJOOYMHIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212771
SCANS=1288
101.319069	77.884048
103.053421	742.873779
105.070267	383.194153
106.06456	72.980812
114.018105	1554.07312
115.0448	722.094727
115.053452	7945.929199
116.053703	417.914825
117.057205	5023.458984
117.069839	769.159607
118.058754	105.250931
118.064613	16182.464844
118.075363	984.839294
118.079002	40.848236
119.059532	56.513321
127.053665	171.565903
127.397133	77.434647
128.048569	74.266876
128.060379	975.233887
130.053467	1778.082153
130.064651	55323.894531
130.073898	2313.496094
130.080627	165.241913
130.092682	48.693348
130.925323	86.375099
131.08345	45.260254
131.280487	131.195862
132.027115	65.555008
132.066406	77.65657
132.072647	93.717171
132.080246	62245.386719
132.093781	222.161728
132.105301	61.086807
133.090698	71.310982
133.09639	117.0438
139.113785	156.744339
140.049164	1406.602173
142.049454	52.348137
142.064255	15357.230469
142.076462	124.272446
142.08342	71.798103
143.056915	64.189362
143.072937	5418.671387
143.086304	167.167953
144.042542	975.579712
144.080566	6769.925781
144.091934	111.150795
144.098114	63.746834
144.190567	43.606499
144.291885	202.304977
145.064545	78.618515
146.059311	16837.707031
146.070877	139.355423
146.097321	103.028618
146.906708	276.268219
147.073517	447.693817
152.375443	54.877602
155.073654	181.80957
156.067017	1055.723511
156.072861	54.10146
156.083221	61.892609
157.076218	4131.561035
157.086777	88.205444
158.060699	1006.25415
158.073822	1196.218018
158.083405	14418.980469
158.088989	1192.086792
158.097061	1619.141113
158.105118	73.027473
158.111267	48.749546
159.09166	27830.138672
159.103317	401.832977
159.109406	92.697639
160.062027	86.816589
160.072678	1331.907227
160.076996	404.339172
160.106186	227.250473
160.112701	3153.444824
160.827835	129.501251
167.060638	7904.259277
167.07016	72.050102
167.082077	77.875061
168.069229	567.201355
168.080063	76.666855
169.075867	1832.945068
170.060394	10984.492188
170.072083	45.084686
170.097839	1801.689331
171.21048	64.825798
185.070587	32447.294922
185.083679	253.164658
185.094254	88.524315
185.103363	48.101704
186.064484	115.274887
186.086182	46.207447
187.086838	401.052887
187.122818	810.879395
187.228134	80.823547
187.692612	60.717201
188.071442	16533.955078
188.107193	75.259827
189.069168	1945.007324
195.056	171.053848
202.072983	1699.013794
203.081116	6405.475098
204.101089	84.464928
205.104126	86.547874
213.066223	200.662842
216.101379	98.669243
216.318878	105.833961
230.104156	51.729309
231.07576	5370.561523
231.086044	91.523003
231.09552	170.789322
231.112946	67173.820312
231.122681	1743.853149
231.131058	339.632935
231.320084	44.292362
232.105118	42.146748
232.12616	777.66156
232.434601	126.996895
233.113831	55.712624
244.091751	105.833961
259.106873	476.582062
260.092773	75.952049
277.106873	84.658524
277.119446	647.663452
288.249512	84.625046
678.255432	161.913361
921.265503	78.967949
945.122742	78.732605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212772
PEPMASS=325.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)ccc1O
INCHI=InChI=1S/C14H20N4O5/c1-23-11-7-8(4-5-10(11)19)12(20)18-9(13(21)22)3-2-6-17-14(15)16/h4-5,7,9,19H,2-3,6H2,1H3,(H,18,20)(H,21,22)(H4,15,16,17)/t9-/m0/s1
INCHIAUX=VOLJDEQEIPNPNA-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212772
SCANS=1289
129.10318	132.854309
151.038208	657.7677
307.140137	46.679359
325.151184	337.236603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212773
PEPMASS=306.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1O
INCHI=InChI=1S/C14H15N3O5/c1-22-12-4-8(2-3-11(12)18)13(19)17-10(14(20)21)5-9-6-15-7-16-9/h2-4,6-7,10,18H,5H2,1H3,(H,15,16)(H,17,19)(H,20,21)/t10-/m0/s1
INCHIAUX=NBHPGQQKNBBHCU-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212773
SCANS=1290
108.020134	359.943359
110.036568	28.676918
112.086769	1478.564941
113.070671	267.585327
114.102272	1295.166016
115.086655	241.414581
116.070755	1126.057007
116.089203	28.855318
121.039131	62.701542
123.04377	3593.273193
123.05352	49.919903
123.060188	37.181286
123.066551	28.55064
125.05983	126.137199
129.102875	75.487206
130.096848	1226.424438
130.106186	112.342209
131.092148	31.532579
133.098053	134.98143
134.098129	10.529345
136.015869	296.062531
137.024689	50.49958
140.08168	45.100285
141.054092	334.570068
141.064697	71.184303
150.055527	245.304611
150.299835	33.493122
150.791733	32.808105
150.972733	50.964104
150.989151	29.601154
150.997116	54.411072
151.008636	34.68087
151.025085	101.789223
151.038742	60437.765625
151.052094	1246.993896
151.059265	63.485306
151.069473	53.075119
151.08165	22.207561
151.112045	22.057816
151.208679	11.415706
151.23407	18.918283
151.395935	14.316135
151.403625	18.78083
151.466064	18.430117
151.627197	12.770362
151.643204	12.691293
151.717545	22.695839
151.74379	33.295353
151.769043	12.528208
151.863602	14.437618
151.871277	14.037374
152.010468	23.458279
152.068695	64.57515
152.092758	49.659039
152.129456	11.275197
152.158356	13.993673
152.232712	23.082165
152.435196	13.18537
152.720505	31.768929
154.428513	22.536011
157.108109	366.228638
158.092819	2208.450195
158.105179	34.375286
159.075241	105.017052
168.06604	168.579285
175.119522	1573.239136
175.128036	55.320759
175.135056	46.344387
207.089874	21.087103
220.097183	42.875225
222.115311	241.837769
246.124039	30.016479
247.103943	64.527733
247.108231	145.707443
262.119415	187.989838
263.151764	31.925611
264.134399	129.721695
265.118774	1116.415039
266.102203	1462.917847
279.145721	55.251781
281.159424	175.932526
283.12619	25.343904
283.129852	75.114899
290.106537	36.573879
290.115173	35.283699
307.138641	977.904175
308.123901	5295.683594
308.15271	31.582468
324.952881	26.257952
324.979309	13.448286
325.135498	111.443565
325.150543	36764.480469
325.16214	98.531273
325.170532	304.181488
325.181061	23.800217
325.188965	14.311413
325.282257	11.635688
325.486725	15.422507
326.071594	15.046831
326.377075	18.356857
326.736786	13.70542
326.83667	15.158802
326.867462	22.243788
327.014954	16.835566
327.026825	13.35415
327.049896	15.611098
327.147736	33.833416
327.319763	22.105965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212774
PEPMASS=325.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NC(=N)NCCC[C@H](N)C(=O)O)ccc1O
INCHI=InChI=1S/C14H20N4O5/c1-23-11-7-8(4-5-10(11)19)12(20)18-14(16)17-6-2-3-9(15)13(21)22/h4-5,7,9,19H,2-3,6,15H2,1H3,(H,21,22)(H3,16,17,18,20)/t9-/m0/s1
INCHIAUX=ASXGWNMJHDADDW-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212774
SCANS=1291
107.051147	102.480423
108.020134	74.736252
110.036713	799.184998
114.09053	131.035553
123.044205	558.534302
125.056313	38.360001
125.060692	177.140274
135.033524	52.236469
150.056259	347.166534
151.038559	2593.764893
151.048111	112.143219
196.095825	436.002502
236.360641	191.170242
238.143661	779.31134
516.440063	37.933247
645.320862	41.384804
752.964417	156.217972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212775
PEPMASS=332.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-tyrosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1O
INCHI=InChI=1S/C17H17NO6/c1-24-15-9-11(4-7-14(15)20)16(21)18-13(17(22)23)8-10-2-5-12(19)6-3-10/h2-7,9,13,19-20H,8H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1
INCHIAUX=YVFXTNOTKMUHDF-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212775
SCANS=1292
105.033424	49.730976
108.020279	920.298035
108.027702	80.058113
109.052162	32.419762
110.034721	93.913361
114.094772	99.917267
121.026077	128.778534
121.039497	104.525787
123.010941	27.558855
123.043854	3745.352051
123.054352	41.257675
123.060966	20.107611
129.105896	25.719452
135.029922	173.371155
136.014771	195.296799
136.020767	31.740999
141.054855	243.255966
150.895889	18.959337
151.017441	37.534985
151.038742	26682.904297
151.050522	1073.810181
151.061035	23.306162
151.13562	29.193607
151.279144	10.61458
152.030273	13.836693
152.064911	118.786865
152.256226	28.460716
152.428574	20.099461
152.856766	20.277552
157.016968	32.284084
187.271286	21.08029
194.737823	131.654175
204.294205	90.047852
220.060974	30.592916
266.060852	56.132912
266.066254	327.566132
283.093018	33.105354
442.222443	147.940109
550.992554	30.220592
730.53418	34.077209
1024.294189	106.500954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212776
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212776
SCANS=1293
103.08593	18919.478516
103.094086	320.425842
108.019966	26593.919922
111.043243	469.410522
121.039986	338.242523
122.90004	37.402401
123.010513	27.876215
123.043678	81781.835938
123.053192	4819.378418
129.102142	28.607349
135.028473	170.316681
136.01532	4072.817627
141.054352	8232.493164
150.867538	36.675098
150.926758	53.403824
150.967911	2296.177979
150.999649	59.223553
151.026871	599.663269
151.038696	425975.09375
151.050613	31156.65625
151.061142	366.426971
151.072418	2914.467285
151.134201	20.360823
151.157364	15.898952
151.395615	230.951859
151.590591	53.496563
151.661575	83.803322
151.709396	49.949276
151.742111	53.806515
151.838867	16.223997
151.885315	12.653825
151.957077	87.5868
152.018555	283.989807
152.142349	13.47081
152.178146	57.837528
152.185883	12.050799
152.393524	55.765858
152.405685	53.780357
152.425186	25.674446
152.527237	47.283367
152.56781	12.591745
152.84819	15.328197
152.876419	17.18173
153.033691	122.806992
153.481277	16.474331
236.090637	235.986725
253.117737	937.284241
787.854004	281.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212777
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212777
SCANS=1294
136.02507	24.470861
136.042404	80.329765
136.061401	44968.730469
136.074844	513.971741
136.407349	71.890472
137.057602	698.407837
151.038757	4806.015625
230.080276	39.286873
247.057312	434.048035
275.099182	705.875854
294.074554	722.126526
348.068481	176.351196
363.047485	1912.917236
400.124786	293.980988
418.137299	127.519142
498.102295	15171.616211
498.129669	150.386185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212778
PEPMASS=283.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-asparagine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O
INCHI=InChI=1S/C12H14N2O6/c1-20-9-4-6(2-3-8(9)15)11(17)14-7(12(18)19)5-10(13)16/h2-4,7,15H,5H2,1H3,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1
INCHIAUX=BROFOXJGWSZDEV-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212778
SCANS=1295
108.020111	92.335434
151.038666	1246.675415
151.050278	89.818901
264.131744	306.718994
281.162048	174.911835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212779
PEPMASS=305.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O
INCHI=InChI=1S/C12H14N2O6/c1-20-9-4-6(2-3-8(9)15)11(17)14-7(12(18)19)5-10(13)16/h2-4,7,15H,5H2,1H3,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1
INCHIAUX=BROFOXJGWSZDEV-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212779
SCANS=1296
101.070396	1247.191895
102.054428	14849.115234
108.020477	9640.578125
110.035355	624.936218
111.043358	298.959991
121.038391	1445.188965
123.043907	54172.753906
123.05529	920.826172
127.05117	20.841642
130.086197	14788.386719
130.097092	309.627838
130.106201	63.306625
136.01474	3056.049805
141.055283	3152.05542
147.112686	18382.478516
147.122772	84.912987
150.958405	256.076477
150.980865	321.411011
151.001465	226.898834
151.019379	493.496857
151.039154	544960.875
151.05275	27830.169922
151.061768	263.926697
151.123795	69.384224
151.190292	113.709763
151.314667	21.023693
151.39563	1033.161011
151.403381	1102.256958
151.486282	31.757656
151.620804	65.343903
151.717178	26.562651
151.738251	161.2202
151.770859	20.753017
151.778214	72.449654
151.869507	64.378983
151.89447	24.182379
151.902969	61.009872
151.941742	11.351761
151.959244	58.333515
151.981995	104.747505
152.065384	34.621426
152.160614	81.328339
152.205582	51.901051
152.220093	48.65099
152.27951	59.668026
152.290253	103.271446
152.337219	45.31406
152.460739	12.954452
152.569656	39.208408
152.62146	27.939299
152.684387	83.768303
152.782547	15.149456
152.930969	28.8319
152.942215	51.678082
153.266052	47.035213
153.537247	120.124886
208.097107	3814.486084
208.106796	301.809235
251.102524	33729.199219
251.121277	110.37883
252.11879	87.762291
297.14447	3088.592773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212780
PEPMASS=300.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_L-asparagine [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N[C@@H](CC(N)=O)C(=O)O)ccc1O
INCHI=InChI=1S/C12H14N2O6/c1-20-9-4-6(2-3-8(9)15)11(17)14-7(12(18)19)5-10(13)16/h2-4,7,15H,5H2,1H3,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1
INCHIAUX=BROFOXJGWSZDEV-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212780
SCANS=1297
101.287476	378.0
101.757477	144.0
102.00161	105.0
102.055145	854.0
103.38311	96.0
104.052811	251.0
104.794807	110.0
106.728188	87.0
108.020401	1256.0
109.029915	241.0
110.070496	251.0
111.04483	102.0
113.021416	29.0
121.038177	639.0
123.043671	6504.82959
124.016212	52.0
124.040703	225.0
124.128181	32.0
125.429962	48.0
126.011101	417.0
129.101074	100.0
130.086685	2039.0
130.620605	77.0
131.366608	52.0
136.014847	803.0
136.493881	56.0
137.473648	378.0
138.102325	227.0
141.053101	413.0
142.072906	36.0
145.930847	417.0
147.112228	973.810181
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1193.736328	417.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212781
PEPMASS=297.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=FFUXIBOTMPFWOQ-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212781
SCANS=1298
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212782
PEPMASS=281.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RHDPGNPFJNJRNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212782
SCANS=1299
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351.533234	106.210281
388.154053	130.397888
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481.929993	42.457821
824.182922	55.867706
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920.674438	49.29858
1182.778564	56.008125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212783
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanillic acid_4-aminobutanamide [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=NVJUDYPBMCJGIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212783
SCANS=1300
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212784
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212784
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212785
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212785
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166.085938	37.981743
171.044342	27.599762
172.040909	292.776337
172.076401	521.527344
174.041595	329.158264
175.023331	207.856583
176.06958	104.718117
179.033417	55.617672
180.064621	29.183353
182.060028	195.585144
182.08165	6224.754883
184.075851	139.086792
185.05809	139.244232
186.055817	73.416862
187.042191	33.561581
188.071533	196.814117
190.049591	211.949722
200.070816	894.493713
201.066391	40.263039
202.053268	58.026463
202.087723	108.597504
204.066483	395.197449
206.05014	28.55246
208.06076	92.268326
210.05658	202.624832
212.069901	556.902588
214.048599	230.005951
214.065033	44.713245
228.065582	1272.376343
229.077301	36.376919
230.08136	900.158264
232.05452	33.846661
232.061401	979.554688
238.048233	237.637939
246.075928	7011.594727
246.092194	132.158508
250.065353	96.98185
250.071869	372.677856
251.078629	32.986355
256.049988	61.754311
256.060486	2567.743896
257.070892	40.885849
260.055389	64.508041
264.049957	51.773823
264.08667	3783.389893
274.070892	9498.389648
274.083832	121.981789
275.066803	70.742317
275.103485	51.730618
284.047638	46.263912
284.055695	1341.872559
285.067322	129.170517
292.081482	16645.263672
292.102661	307.10495
292.119324	47.910553
293.058685	41.288189
296.077637	100.190643
296.116913	53.92136
302.065369	1172.656372
303.06311	88.622391
309.057251	34.696262
309.13913	36.263245
310.092133	12354.878906
310.103271	112.748741
310.113068	127.775772
311.108643	195.67746
320.077026	1044.599609
338.086639	1150.638428
355.063721	99.853828
355.149872	60.61821
355.161011	137.854141
355.179565	33.826096
356.096436	784.914429
356.158508	38.799732
357.162415	120.457748
357.17691	50.844124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212786
PEPMASS=331.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Citric acid_L-arginine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C12H20N4O8/c13-6(9(21)22)2-1-3-16(11(14)15)10(23)12(24,4-7(17)18)5-8(19)20/h6,24H,1-5,13H2,(H3,14,15)(H,17,18)(H,19,20)(H,21,22)/t6-/m0/s1
INCHIAUX=FCVVPRSFVJUIRF-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212786
SCANS=1303
105.070061	238.0
111.007187	335.0
111.659851	121.0
122.058212	109.0
124.039093	70.0
132.0896	47.0
133.590256	36.0
139.001389	1597.184326
139.608963	42.0
139.915329	46.0
142.088028	124.0
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152.069397	35.0
157.013031	86.0
159.068588	114.0
160.022827	121.0
160.074142	716.552612
160.985886	13.0
164.035187	101.0
166.052094	403.0
168.066681	143.0
176.032547	65.0
177.017487	111.0
178.049164	105.0
182.0448	82.0
182.513412	11.0
194.043961	928.936096
194.051971	151.063904
196.064011	101.0
212.05545	684.681335
212.284042	21.0
222.038895	47.0
223.022903	55.0
232.072693	149.0
239.857864	64.0
239.981934	32.0
240.05188	1593.566284
240.088181	297.0
240.144974	26.0
241.956741	30.0
266.067902	125.0
268.081238	390.0
273.084442	80.0
286.092194	1320.0
287.021484	114.0
287.088013	129.0
288.12149	62.0
297.056641	97.0
298.115997	91.0
304.046753	420.0
304.050262	344.0
306.076019	78.0
309.434692	12.0
313.139557	83.0
315.10202	78.0
315.163361	149.0
333.107178	369.0
334.891296	26.0
335.175903	93.0
335.70517	41.0
349.108185	53.0
350.09259	190.0
350.133118	102.0
351.121246	90.0
352.189575	172.0
352.194824	98.0
354.132507	47.0
355.058197	22.0
445.425385	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212787
PEPMASS=349.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Citric acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N(CCC[C@H](N)C(=O)O)C(=O)C(O)(CC(=O)O)CC(=O)O
INCHI=InChI=1S/C12H20N4O8/c13-6(9(21)22)2-1-3-16(11(14)15)10(23)12(24,4-7(17)18)5-8(19)20/h6,24H,1-5,13H2,(H3,14,15)(H,17,18)(H,19,20)(H,21,22)/t6-/m0/s1
INCHIAUX=FCVVPRSFVJUIRF-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212787
SCANS=1304
100.039879	77.592972
101.023392	365.594696
105.037415	37.218479
107.011444	26.505278
108.043755	94.022148
108.080254	27.477514
110.023643	130.777405
111.007355	5855.526367
111.0298	28.470581
112.038467	117.607803
112.075623	118.421272
113.02256	124.309784
114.0187	273.577454
115.001831	425.749664
115.006927	52.183296
116.034775	57.85791
118.086479	383.270416
120.624268	32.611557
121.065041	26.453209
122.02269	62.20768
124.038269	37.07505
126.018272	146.535156
128.022049	24.663136
128.033997	3175.237305
128.047012	48.772926
129.018372	3062.528076
129.030106	23.747934
130.024582	29.947712
130.088165	18.014898
131.088989	16.528322
131.129578	16.052467
132.101883	2947.867188
132.115036	14.86306
133.065338	51.51321
136.039001	49.895233
136.076599	41.658562
137.059845	41.029758
138.018463	2670.72998
138.029312	65.114952
138.056244	39.681618
139.002319	4214.714355
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139.016586	29.803104
139.045242	28.058241
140.009872	43.333344
140.033524	262.871338
140.068588	32.847778
143.033615	440.628723
146.04158	46.256451
146.045303	202.720032
146.059357	28.896679
146.502121	35.46241
147.028137	251.261642
150.01889	1057.678711
150.025024	25.190041
150.034866	14.521782
150.09108	76.267235
153.019913	37.164406
154.050034	54.240143
154.087784	104.971535
156.028946	2554.081543
156.039062	26.258432
156.102921	50.057461
156.952866	13.060487
157.013474	603.820251
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160.062317	60.738895
160.073883	32.642735
164.033768	325.443024
164.055298	38.899879
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168.040436	76.688164
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171.02916	128.690353
172.039795	22.055151
174.039993	1481.275269
175.025177	124.271286
178.086014	319.363281
181.107697	26.977518
182.045685	124.756599
182.081589	920.310547
186.043671	105.232018
189.040726	52.613449
190.014359	15.417937
192.051422	398.662292
192.065186	61.12569
196.009872	15.797207
196.097198	4244.038574
196.110153	56.847771
198.114563	20.203287
200.09198	828.627319
206.081253	1331.257324
210.077927	148.926605
211.014832	19.528507
214.10762	2536.599609
214.122742	29.544621
221.609818	23.350296
224.078735	30.203281
224.091965	5781.554199
224.112396	59.759743
228.083481	100.486885
228.089233	386.039368
235.180054	36.038635
237.076004	53.280479
242.044708	25.074923
242.102295	9096.099609
242.113754	60.26733
242.121262	59.180359
246.100784	35.962334
252.080536	14.698303
252.087906	439.98349
260.026917	32.091793
260.085846	27.479813
260.112946	7852.762207
260.133942	23.143253
270.037079	19.727774
270.042023	18.081917
270.096802	554.447327
288.056335	39.316769
288.108643	762.318909
288.118256	48.579037
306.117828	236.232315
306.124084	70.419945
306.128418	49.70116
323.188202	34.224926
354.436981	28.183308
439.715942	33.932644
549.15094	16.612608
723.555542	32.585003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212788
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212788
SCANS=1305
103.054489	48.628742
109.008789	63.144783
117.058266	94.105659
119.073143	409.916138
120.080574	3324.867188
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123.024933	86.514503
124.020996	38.52459
130.06427	316.484436
131.075867	95.669449
131.086838	170.046219
132.080368	238.761581
136.032944	168.268982
137.040527	271.486206
144.079727	40.322987
147.103516	157.385529
148.022293	228.883743
148.111343	278.015839
152.050323	68.103561
156.078812	57.56538
158.097687	176.359161
162.036606	4854.633301
164.05304	1324.393677
164.078033	59.52293
166.985916	3075.502686
174.036835	207.992538
175.046204	1565.475708
179.99176	1454.797729
180.083832	507.094421
190.069702	1781.429443
194.006027	2281.287354
195.009857	39.178082
196.026871	1308.923828
196.036865	64.574646
208.025742	6953.395996
208.03714	85.723785
222.039597	618.805481
224.035721	59.468586
224.046219	990.714294
224.055725	14236.448242
224.073868	191.99173
227.141754	137.841629
252.087357	32363.550781
252.117584	10.875082
253.105362	36.025463
253.113907	20.922596
253.171036	12.513971
254.081589	315.391724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212789
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212789
SCANS=1306
103.053795	1910.037964
119.034897	1287.43103
126.330429	96.663895
131.048615	41952.121094
131.795456	83.297546
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136.024185	169.343811
136.061584	586911.3125
136.075836	22543.957031
136.085449	17.36075
136.16066	94.215805
136.169769	115.766991
136.215271	87.021027
136.40715	1707.422241
136.734406	118.511925
136.757996	29.177305
136.774673	32.527737
136.817596	134.303543
136.839294	22.714861
136.859222	21.231853
136.921494	129.276474
136.936966	171.339645
136.953262	51.903225
136.965927	114.730545
137.030426	66.300606
137.058304	6471.92334
137.081757	112.394165
137.204773	71.501198
137.306549	59.407219
137.312927	91.393044
137.510345	19.276443
137.602325	60.144066
137.646561	26.007511
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169.05365	78.087608
195.004517	2051.344727
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227.069321	1795.397583
228.072983	838.292236
245.08194	185.810104
325.04837	1147.987183
326.05014	128.561661
343.057312	6318.441406
348.067932	1454.713989
380.135284	1838.118286
398.14389	620.955933
477.217865	27.536963
478.112366	131482.75
478.139038	2960.713379
478.189331	17.547092
480.145721	137.523788
480.383636	24.251606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212790
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212790
SCANS=1307
101.07077	3161.70874
101.078392	134.299286
102.045929	341.119354
103.028954	85.933945
103.053993	61570.21875
103.06604	892.886475
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129.065567	13156.024414
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132.028214	10.257481
132.039871	40.130856
132.144547	11.756606
132.220078	13.433931
132.251404	28.294798
132.395996	12.660745
132.487869	11.80022
132.56102	15.566751
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132.620285	24.10565
132.646011	24.201452
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133.094162	16.911573
133.200211	20.113476
133.23642	26.869354
133.445877	143.826523
147.039154	43.751392
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148.075592	3008.372314
148.112061	12.337332
186.092514	73.009384
214.085266	157.253616
216.058502	83.89257
220.055527	225.34935
231.111816	102.931633
232.111801	60.300117
259.108093	177.082611
260.091858	402.040863
260.109436	34.46907
261.092346	31.829433
277.121429	144.863876
304.196686	38.989227
629.397766	75.136887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212791
PEPMASS=268.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-Cinnamic acid_L-histidine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(/C=C/c1ccccc1)N[C@@H](Cc1c[nH]cn1)C(=O)O
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SPECTRUMID=CCMSLIB00016212791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212791
SCANS=1308
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232.096985	870.416016
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234.097488	158.069366
280.09967	235.960159
281.183258	51.255627
374.415466	156.085571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212792
PEPMASS=286.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=CDHSSPPKMNJBFY-YBJDMEARSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212792
SCANS=1309
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431.847382	60.760384
542.97052	122.206512
554.345398	18.643051
610.533447	51.558697
787.080322	85.468887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212793
PEPMASS=282.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=HFSRKOYVHSRJQD-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212793
SCANS=1310
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335.139221	997.834778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212794
PEPMASS=261.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212794
SCANS=1311
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212795
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212795
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212796
PEPMASS=349.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_L-serine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)N[C@@H](CO)C(=O)O)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C16H16N2O7/c1-2-18-5-9(15(21)17-10(6-19)16(22)23)14(20)8-3-12-13(4-11(8)18)25-7-24-12/h3-5,10,19H,2,6-7H2,1H3,(H,17,21)(H,22,23)/t10-/m0/s1
INCHIAUX=HXOSQAJUJMPOHF-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212796
SCANS=1313
112.075714	138.938583
120.080048	30.947113
155.083054	38.098427
166.085983	35.32515
201.122299	30.398563
247.166183	88.26487
411.199402	4888.804199
412.257996	12.540195
413.203064	45.931232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212797
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212797
SCANS=1314
102.055283	266.824219
116.07045	1617.653564
116.090378	128.990341
155.118149	394.07962
156.099792	167.785614
172.038544	141.508408
188.036209	266.440948
216.026016	376.115051
216.066284	238.363846
218.080093	1193.072021
243.074554	575.110718
244.060028	34369.363281
245.093216	35.778336
261.086182	1416.02356
262.071381	4897.263184
301.220459	126.337387
313.118683	5304.605957
331.128265	486.891418
340.128571	201.795135
358.139648	16018.788086
358.233795	251.495193
359.121643	596.324402
375.259338	1205.931763
376.150299	47865.445312
376.224884	35.385532
377.240875	119.03611
378.208496	65.110832
378.325409	48.539745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212798
PEPMASS=389.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCNCCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C20H28N4O4/c1-2-24-12-15(20(26)23-9-5-8-22-7-4-3-6-21)19(25)14-10-17-18(11-16(14)24)28-13-27-17/h10-12,22H,2-9,13,21H2,1H3,(H,23,26)
INCHIAUX=RXRISXLVCOJALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212798
SCANS=1315
118.065331	404.146362
130.065186	503.302429
133.084061	85.49984
142.066437	83.210625
146.060867	452.845276
148.039108	770.577759
158.022644	101.456535
158.059555	579.920959
160.03894	580.834106
170.060196	183.073624
172.03981	349.035004
176.071091	381.50708
186.054565	290.353394
187.026596	146.722702
188.03418	338.415253
188.073563	285.645233
200.069199	270.918121
201.041	83.574562
201.0681	81.98764
215.021713	333.58551
216.029449	3246.276123
216.043381	134.82251
216.065659	897.421387
216.080826	45.338322
229.036835	93.967346
234.036285	176.102554
243.073273	56.850441
243.873383	79.35099
244.01474	73.929024
244.042862	175.212677
244.06012	68970.875
244.072998	208.896225
244.080368	298.20401
244.109207	20.779367
244.160645	17.544794
244.513947	39.232563
244.523972	31.382071
244.534775	27.898684
244.811295	18.340649
244.882477	15.614434
244.964996	34.882618
245.081131	98.788025
245.151566	12.943278
245.224121	16.03989
245.299393	27.835068
245.312775	25.850561
245.424866	12.265061
245.515335	30.717598
245.553909	12.265061
245.764328	26.268854
245.780472	19.590765
245.809525	16.014374
245.838348	16.206078
245.869461	27.126194
246.046585	14.867361
246.070877	145.582291
246.114075	28.189089
246.7491	23.626659
262.070251	4584.009277
262.09787	13.430299
287.102509	7803.236816
288.119446	96.622849
314.122223	113.389847
315.095062	244.26947
333.090149	56.489758
333.108246	25655.103516
333.132538	118.126411
333.136505	56.831482
333.274933	16.159311
333.608917	31.044657
334.016388	37.524689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212799
PEPMASS=411.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_spermidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCNCCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C20H28N4O4/c1-2-24-12-15(20(26)23-9-5-8-22-7-4-3-6-21)19(25)14-10-17-18(11-16(14)24)28-13-27-17/h10-12,22H,2-9,13,21H2,1H3,(H,23,26)
INCHIAUX=RXRISXLVCOJALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212799
SCANS=1316
227.125061	133.0
239.065506	87.0
284.052917	734.831726
290.073486	54.0
328.352966	46.0
377.192078	11.0
389.076721	47.0
394.2052	11.0
401.111145	78.0
447.114655	3952.113037
449.082336	49.0
449.408569	30.0
449.82486	11.0
450.304657	33.0
639.00061	11.0
707.573669	11.0
1107.536133	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212800
PEPMASS=446.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)N(CCCN)CCCCNCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C23H35N5O4/c1-2-27-15-18(22(29)17-13-20-21(14-19(17)27)32-16-31-20)23(30)28(12-6-8-25)11-4-3-9-26-10-5-7-24/h13-15,26H,2-12,16,24-25H2,1H3
INCHIAUX=MKTDPCTYSFEQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212800
SCANS=1317
113.068756	80.313988
146.057877	126.094818
148.040085	80.32782
155.116806	104.649071
158.060577	46.468918
173.045547	61.079067
176.070633	56.015656
200.070663	55.159996
216.027084	126.085159
216.066086	128.07869
244.046539	118.146774
244.06044	5245.047363
245.069473	88.785141
245.126373	19.166706
262.06485	101.699646
262.072052	118.964745
271.109283	81.433762
289.118988	355.300598
289.126831	47.217369
315.231049	109.115059
331.16507	1517.716675
331.180359	141.39801
332.253143	50.613426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212801
PEPMASS=389.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_spermidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCCNCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C20H28N4O4/c1-2-24-12-15(20(26)23-9-4-3-7-22-8-5-6-21)19(25)14-10-17-18(11-16(14)24)28-13-27-17/h10-12,22H,2-9,13,21H2,1H3,(H,23,26)
INCHIAUX=VJYCIOSXHIGVQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212801
SCANS=1318
117.349884	10.266112
340.132721	153.211655
412.147705	25386.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212802
PEPMASS=300.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_1,3-diaminopropane [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C16H19N3O4/c1-2-19-8-11(16(21)18-5-3-4-17)15(20)10-6-13-14(7-12(10)19)23-9-22-13/h6-8H,2-5,9,17H2,1H3,(H,18,21)
INCHIAUX=OKZQTOGXQQYGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212802
SCANS=1319
102.055496	103.519379
118.065559	53.715691
130.064896	109.650444
130.086182	111.288925
133.032074	710.83136
148.038879	190.565781
158.060287	216.216537
173.048004	121.8918
188.069077	81.123634
216.028732	635.442017
216.065979	428.977997
218.079025	134.135651
244.06015	36562.019531
244.077454	614.919495
244.09552	173.058014
244.36879	27.003693
245.525467	17.768009
245.640991	84.089859
245.879974	18.555937
246.061874	171.182556
246.101913	12.881044
262.070831	3897.313232
299.102051	1911.435425
299.111694	145.329376
345.112091	307.116852
345.122559	103.804153
346.129333	350.498413
347.106171	7193.124512
348.129639	121.069588
375.099792	248.536301
391.17215	392.398895
392.173248	767.12323
393.111328	30309.912109
393.132233	408.05127
393.162323	75.477631
394.691803	15.409359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212803
PEPMASS=318.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_1,3-diaminopropane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C16H19N3O4/c1-2-19-8-11(16(21)18-5-3-4-17)15(20)10-6-13-14(7-12(10)19)23-9-22-13/h6-8H,2-5,9,17H2,1H3,(H,18,21)
INCHIAUX=OKZQTOGXQQYGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212803
SCANS=1320
115.053894	145.007782
117.058311	130.212387
118.065224	107.687813
118.074852	29.98093
130.064819	25.851458
131.049911	26.035463
131.073288	44.358765
132.08017	656.134949
132.088943	46.781052
133.064758	197.536545
133.080551	59.581806
134.059708	78.160507
135.065552	45.367451
142.06456	112.524254
143.074295	27.9932
146.059677	87.540268
148.039154	167.713303
148.060059	27.541325
158.060745	65.025925
159.068939	99.764519
159.93251	33.465492
160.02182	31.603979
160.033752	37.559681
160.042145	54.541061
160.075577	25852.560547
160.087448	304.268494
160.091217	221.073715
160.099014	90.427582
160.106323	26.917234
160.187134	22.99021
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161.087692	45.980175
172.036972	65.916252
175.034988	39.311321
176.070862	62.133003
188.034149	41.384991
188.070663	51.791031
200.070892	41.391422
201.039978	50.391216
201.074173	17.749901
215.0186	31.833645
216.02005	38.451286
216.028336	442.337708
216.065765	123.836906
218.081955	613.41748
234.039337	18.322031
243.075775	488.526947
243.945908	20.671238
243.977112	45.626053
244.023285	28.495468
244.045761	56.125057
244.06012	33080.195312
244.071503	205.592072
244.089706	57.585045
244.094025	29.533421
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245.073624	133.496262
245.088165	24.242254
245.097839	35.257771
245.194473	21.002483
245.218079	19.330593
245.242142	17.865564
245.804764	17.554489
246.061386	66.643341
261.086823	5298.49707
261.100464	92.45047
261.105011	71.761772
262.000793	20.251581
262.070892	2095.030762
262.102509	21.290895
262.149048	31.107466
273.086121	1636.216187
273.099945	21.968319
273.110077	27.370399
287.101013	47.476723
399.25	26.901337
402.145111	3996.37793
402.169952	28.432169
419.511627	32.140079
419.671997	34.390118
419.855835	27.936909
420.075775	28.319466
420.092896	51.424294
420.106445	42.822487
420.11554	76.94178
420.125397	72.627129
420.131744	137.036804
420.155457	77996.195312
420.179688	1008.611694
420.366669	29.153408
420.459351	26.52282
420.591339	20.637966
420.764893	18.941389
420.882019	17.615841
420.967773	21.650995
421.103607	26.872381
421.111511	22.230715
421.131531	87.010391
421.208099	23.571646
421.323669	17.698273
421.330688	16.859703
421.398132	19.437584
421.424042	27.923361
421.526611	17.404421
421.592957	20.145359
421.629761	24.028608
421.669678	19.538654
421.821014	25.190865
422.112946	22.619934
422.487701	22.406393
422.625519	18.824898
424.220978	17.05022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212804
PEPMASS=399.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C19H18N4O6/c1-2-23-7-12(17(24)11-4-15-16(5-14(11)23)29-9-28-15)18(25)22-13(19(26)27)3-10-6-20-8-21-10/h4-8,13H,2-3,9H2,1H3,(H,20,21)(H,22,25)(H,26,27)/t13-/m0/s1
INCHIAUX=OGTQPLSIWLCHRV-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212804
SCANS=1321
118.063835	175.636734
120.044014	114.564301
130.065323	262.642975
142.063934	102.837875
146.058868	524.43689
148.039139	519.763123
148.044373	44.5541
158.022644	150.377548
158.060257	545.960938
160.039139	609.953247
160.053329	41.321453
170.061569	32.791981
172.038834	323.795776
172.047302	44.901375
175.036697	32.538719
176.070572	280.805939
176.078033	29.687315
186.052765	152.2108
187.062805	124.544662
188.029861	112.253983
188.034546	272.39679
188.070709	382.015381
189.037842	45.670502
198.054749	29.001316
199.063934	43.638039
200.069107	379.582062
200.074356	36.412464
201.041977	165.998169
203.059174	41.213642
214.013702	22.369656
214.04274	20.27467
214.049133	62.640938
215.022308	475.648346
215.037933	48.389
216.029236	2188.275146
216.046173	157.616165
216.065506	872.653748
217.038589	55.682777
218.080643	1118.673096
218.093903	41.119225
229.036728	59.102875
234.037857	212.932831
234.044968	35.501884
234.060562	50.980064
243.075256	272.740021
243.839325	20.852602
243.99321	23.46447
244.020279	85.414551
244.060211	61258.988281
244.07428	192.021194
244.080124	321.151611
244.092529	67.564545
244.108627	21.344021
244.154388	19.933743
244.175156	24.950693
244.187668	16.771267
244.523773	18.020201
244.667801	27.643843
244.91301	15.105077
244.985565	23.227957
244.994247	72.84079
245.036011	18.228889
245.050323	79.993134
245.074982	154.45433
245.091263	38.70155
245.261993	18.594065
245.370758	19.401175
245.507828	24.856798
245.533203	22.999893
245.549347	15.349613
245.640945	27.747631
245.661896	24.78092
246.009628	15.32512
246.277573	28.75362
246.622833	15.045521
246.851486	16.606079
257.09201	45.134205
258.092834	31.450567
262.071075	3101.406982
262.081177	53.425209
262.093964	30.883169
273.08728	83.800423
301.118378	1565.747437
331.111908	1046.068237
332.10611	17.472439
348.810669	18.426353
349.022949	21.103079
349.047791	34.461647
349.078705	27.72559
349.089905	101.014732
349.104279	31.722445
349.121857	50864.289062
349.133698	63.821892
349.144775	455.84375
349.159515	28.267033
349.257721	16.935055
349.37674	28.945389
349.449707	15.937996
349.663116	17.503078
349.780396	17.12117
350.080078	15.214121
350.137726	71.229446
350.146729	144.155365
350.154297	57.887424
350.302917	18.512623
350.32547	29.251093
350.390594	24.181717
350.431824	27.907433
350.480438	32.130943
350.806763	24.559671
350.962219	19.60972
351.116608	702.338684
351.123413	55.378395
351.143707	55.643471
351.293427	18.845684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212805
PEPMASS=332.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_putrescine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C17H21N3O4/c1-2-20-9-12(17(22)19-6-4-3-5-18)16(21)11-7-14-15(8-13(11)20)24-10-23-14/h7-9H,2-6,10,18H2,1H3,(H,19,22)
INCHIAUX=DYDIMLNWEPBKQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212805
SCANS=1322
105.071007	30.390615
115.053177	30.631317
118.06459	127.442482
130.065094	640.457336
130.076385	40.766964
142.064362	169.294922
144.079651	317.087921
144.083023	32.071499
145.083038	19.23465
146.059601	1068.491821
148.040344	106.914093
158.058365	91.637665
159.091522	75.338379
160.040436	42.990028
160.074982	46.029984
169.073807	90.159485
169.078125	67.234879
170.060425	337.036285
170.080002	21.331881
173.039459	23.66963
176.071396	65.22551
186.055603	34.118988
188.031677	27.16082
188.070999	1189.271118
188.081009	45.195992
188.085846	26.834435
200.072174	73.974861
215.021896	41.622166
216.028671	434.921082
216.063263	72.92482
216.066772	159.817657
217.070312	36.776234
218.08075	844.470093
219.088593	53.573502
230.079941	84.329689
231.083359	43.309574
234.039932	58.183918
243.074951	88.616043
243.082321	24.211273
243.917603	26.865129
243.986115	20.034132
244.028625	20.507572
244.044724	259.684113
244.050766	53.856731
244.060135	46441.117188
244.078812	450.691132
244.100296	37.896118
244.108734	21.015532
244.171524	22.036917
245.078384	97.066895
245.087891	32.570362
245.096909	19.938828
245.155869	22.511093
255.110367	302.158997
261.087158	695.417847
261.098297	62.775326
262.070862	6608.958984
262.09903	31.826033
262.105194	20.992847
263.080627	57.65049
301.082428	68.5541
317.07663	249.693787
318.100494	21.704819
319.09256	491.889404
331.086395	22.957739
369.121643	88.373886
384.134521	1313.556274
386.1539	52.289284
402.144714	11433.936523
402.162659	38.296028
402.168945	107.021217
402.17337	38.66835
402.184601	33.583302
404.139771	48.451443
404.144714	39.464794
404.167511	33.14233
404.201233	26.615002
430.139771	1439.91394
430.146851	35.539661
431.14743	107.494621
447.83017	34.447704
448.013153	29.581726
448.023132	28.167326
448.080444	24.473946
448.096924	56.526306
448.118195	20.185776
448.125549	141.613052
448.134216	63.619377
448.150574	80314.210938
448.175232	1088.628906
448.335052	32.758167
448.386414	20.46303
448.621826	26.762384
448.681427	24.626925
448.779175	27.276165
448.913666	25.007006
448.972076	22.377274
449.072723	23.402796
449.11795	41.740105
449.133667	50.570694
449.18689	106.60849
449.213379	23.959087
449.30481	21.643763
449.345306	20.668488
449.365662	23.483553
449.465881	21.675417
449.600677	40.640278
449.892517	20.567657
449.953583	21.541149
450.128174	21.602161
450.202454	27.377033
450.940979	38.975792
450.967651	24.865528
451.813446	19.0084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212806
PEPMASS=418.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C19H23N5O6/c1-2-24-8-11(16(25)10-6-14-15(7-13(10)24)30-9-29-14)17(26)23-12(18(27)28)4-3-5-22-19(20)21/h6-8,12H,2-5,9H2,1H3,(H,23,26)(H,27,28)(H4,20,21,22)/t12-/m0/s1
INCHIAUX=YPJSSSBQYXPNSJ-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212806
SCANS=1323
103.05394	759.214539
130.064117	183.528061
132.080475	126.147102
148.038101	518.716187
188.035019	220.842529
215.024048	271.297028
216.029175	1400.109497
216.065689	174.426727
237.694153	50.161713
243.074173	409.504486
244.005768	89.260254
244.043945	93.925034
244.059998	78042.695312
244.07872	866.132263
244.154358	58.085339
244.513947	15.308816
244.523773	20.938236
245.214233	51.505894
245.403641	54.369167
245.514679	20.654408
245.556366	40.44413
246.110428	33.08675
262.070892	7833.684082
347.137451	90.098541
363.13385	16187.064453
392.133575	217.048569
409.13974	61563.058594
409.164429	377.795898
409.27887	19.44413
409.88916	39.370579
410.322296	38.926449
410.354614	46.721718
410.649261	60.839699
410.705078	32.963226
410.747742	33.551941
411.403931	26.345592
412.19455	34.494106
869.314636	10.469118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212807
PEPMASS=376.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_ornithine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCC[C@H](N)C(=O)O)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C18H21N3O6/c1-2-21-8-11(17(23)20-5-3-4-12(19)18(24)25)16(22)10-6-14-15(7-13(10)21)27-9-26-14/h6-8,12H,2-5,9,19H2,1H3,(H,20,23)(H,24,25)/t12-/m0/s1
INCHIAUX=AKJCDJKDJKGTLU-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212807
SCANS=1324
115.053604	69.726059
115.061913	24.393007
117.056282	40.536175
117.069481	410.29303
118.064842	265.710876
118.07283	54.745338
119.068031	29.172935
127.053749	116.352921
130.064499	130.186844
142.064957	44.532604
143.073166	155.93515
143.953064	31.227863
144.061554	27.675951
144.070374	64.055664
144.080673	36381.890625
144.087601	87.638527
144.095001	396.322052
144.099915	76.636871
144.108231	34.722481
145.061829	39.481922
145.073303	62.27549
145.093857	122.025017
145.098557	29.1138
145.105515	42.664402
146.059631	130.038635
148.038788	193.589462
155.061508	39.656937
158.059967	240.468491
160.0392	125.233635
170.063446	40.796783
172.039093	100.922447
176.07077	137.168579
186.053467	24.816856
187.023254	56.260105
188.034698	98.576767
188.046127	36.632664
188.069321	44.53418
200.070877	148.242355
201.04068	40.75177
201.074402	35.68988
215.021454	128.224792
216.022263	45.810341
216.029755	952.550049
216.040726	24.205912
216.065048	383.844421
217.069656	39.761902
218.08197	103.675407
234.036575	52.694633
234.045578	25.990231
243.076431	1367.201782
244.004974	30.838341
244.040802	99.740952
244.060165	45073.390625
244.083878	183.038757
244.102921	70.585663
244.169495	34.880775
244.239197	32.700146
245.085114	41.221695
245.792175	24.272291
261.071686	42.685505
261.087006	8997.980469
261.101318	107.482582
262.070496	2956.212646
262.082001	106.382301
262.105225	38.9132
263.070496	40.142807
263.103607	28.869122
273.086517	2823.131348
274.093018	47.726898
287.099945	51.988438
287.105072	78.07412
358.139099	32.296837
386.150299	5549.648926
386.179932	36.930687
403.931702	26.68417
403.970093	27.330004
403.979828	36.872589
404.001984	29.151604
404.066528	40.48708
404.078094	45.785793
404.111145	29.359455
404.119537	33.818764
404.136261	127.256027
404.140991	122.741829
404.161011	89880.882812
404.18396	1097.31311
404.226929	30.830004
404.283875	27.470291
404.334473	24.051556
404.447876	26.497009
404.506989	25.532944
404.593018	24.705479
404.754974	38.965374
405.053802	30.625633
405.065826	27.403866
405.134705	36.769035
405.325165	23.91901
405.42688	26.181862
405.516815	25.674492
405.623413	26.581963
405.721558	25.078804
405.752808	28.240673
405.867767	38.618465
406.038452	43.045437
406.052704	26.34786
406.26889	26.010263
406.280701	26.168791
406.291809	24.079483
406.459747	35.128811
406.625183	26.040417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212808
PEPMASS=346.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxolinic acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)NCCCCCN)c(=O)c2cc3c(cc21)OCO3
INCHI=InChI=1S/C18H23N3O4/c1-2-21-10-13(18(23)20-7-5-3-4-6-19)17(22)12-8-15-16(9-14(12)21)25-11-24-15/h8-10H,2-7,11,19H2,1H3,(H,20,23)
INCHIAUX=KSYWMYRUYOJBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212808
SCANS=1325
144.080521	759.512451
175.034683	60.683018
244.059311	867.805542
261.086121	220.740982
358.140472	83.458649
386.14621	88.959137
404.160339	1306.440796
404.184662	281.434906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212809
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212809
SCANS=1326
100.074547	142.92041
114.090897	1073.834961
124.07653	118.328796
131.118149	1373.952271
949.301514	11.08582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212810
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212810
SCANS=1327
121.10112	49.598408
141.125092	73.596069
201.125534	79.051308
223.105118	541.612488
273.17981	420.478882
278.222107	57.627346
295.161896	1196.291504
295.226105	165.102127
296.159363	34.864536
331.139526	9828.691406
331.162903	85.274696
331.210876	42.012074
331.332458	37.376419
332.113403	46.35358
333.135925	805.412354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212811
PEPMASS=333.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Hydroxyhippuric acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CNC(=O)c1cccc(O)c1)N[C@@H](Cc1c[nH]cn1)C(=O)O
INCHI=InChI=1S/C15H16N4O5/c20-11-3-1-2-9(4-11)14(22)17-7-13(21)19-12(15(23)24)5-10-6-16-8-18-10/h1-4,6,8,12,20H,5,7H2,(H,16,18)(H,17,22)(H,19,21)(H,23,24)/t12-/m0/s1
INCHIAUX=RXUKHVFAKWGOLM-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212811
SCANS=1328
109.048462	97.148193
115.052803	11.183473
119.034821	693.456604
135.911926	10.103883
135.954849	90.78463
136.018173	94.190971
136.028656	89.118294
136.048721	358.934692
136.06134	129644.40625
136.075394	1414.665161
136.090057	58.017258
136.13942	12.390481
136.204025	12.270488
136.219818	10.588417
136.325287	14.603687
136.400223	174.959167
136.407547	156.50676
136.472198	23.953329
136.485046	36.555916
136.548828	28.680647
136.568832	37.877583
136.635086	21.340935
136.666916	49.583824
136.686523	11.654398
136.70697	17.091568
136.740738	22.795111
136.760376	10.664862
136.815033	20.47164
136.834747	11.98194
136.946472	54.435116
136.957962	12.078262
137.000397	31.05168
137.029297	34.709953
137.043518	44.769241
137.058136	1347.212769
137.088409	26.64389
137.123444	13.906557
137.183655	45.237003
137.298203	21.187948
137.320114	14.036523
137.392776	15.146169
137.432053	31.074902
137.553406	24.470335
137.647171	12.523618
148.060913	118.576256
152.995956	37.486702
167.9991	50.477406
178.070023	192.296783
250.095032	358.889313
348.070374	11710.292969
348.086456	47.257217
348.095947	160.906754
349.747406	38.128387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212812
PEPMASS=308.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Hydroxyhippuric acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCCCNC(=O)CNC(=O)c1cccc(O)c1
INCHI=InChI=1S/C14H21N5O3/c15-14(16)18-7-2-1-6-17-12(21)9-19-13(22)10-4-3-5-11(20)8-10/h3-5,8,20H,1-2,6-7,9H2,(H,17,21)(H,19,22)(H4,15,16,18)
INCHIAUX=XEHWZHOEBQDONY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212812
SCANS=1329
110.070656	2915.621826
121.02774	1470.954834
121.037117	106.264526
122.07132	198.739014
129.102936	119.563484
156.077087	1049.464966
244.074768	153.008301
315.057281	753.44519
332.085724	205.958496
333.119263	547.949036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212813
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212813
SCANS=1330
101.070641	11273.469727
101.080742	76.304466
101.085114	37.244751
102.054459	14905.314453
102.06337	248.807465
102.067116	152.866333
102.079308	30.348507
102.160446	15.407076
102.415817	12.661928
102.561081	34.921856
102.706772	10.499222
107.048965	1226.069214
111.043869	929.896484
113.068611	227.125351
113.072601	79.130203
114.101608	89.193977
120.993721	55.167831
121.010994	33.989681
121.020111	31.89476
121.027832	67185.6875
121.040398	1471.291992
121.119736	62.213619
121.192871	19.894377
121.347565	28.093983
121.354485	14.293042
121.642189	11.232595
121.65863	19.532764
121.728889	22.475075
121.7416	25.102869
121.762398	15.587849
121.88253	15.501676
121.898476	63.208694
121.936523	32.543102
121.955139	26.032154
121.978783	14.875778
122.171753	10.499222
122.190331	18.880161
122.345795	10.812695
122.496078	15.996481
122.621559	20.136715
123.109413	26.156254
130.062851	37.518898
130.085999	15384.761719
130.097763	348.583862
130.106476	43.56974
131.331741	12.315787
132.04422	39.810112
140.08316	74.453812
141.065186	162.660034
142.049667	246.848999
147.112717	13923.667969
147.121811	70.994171
147.129257	65.98349
150.054886	4858.663086
150.137787	21.099777
168.112625	35.425552
178.05043	15896.874023
178.070877	52.171009
178.977966	13.148804
179.06839	18.798632
179.175735	21.670475
179.19101	37.237003
179.479965	15.562911
186.124023	30.64422
188.085464	52.921124
234.120911	152.756042
234.126587	170.927979
235.106094	310.998199
235.127075	18.608326
235.551682	54.621147
236.112854	55.189152
260.102081	555.38916
278.113373	6363.846191
278.128052	172.991837
306.144714	847.83429
324.155853	499.382172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212814
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212814
SCANS=1331
121.027168	358.071716
201.044495	31.026272
266.798431	10.131082
280.126678	20280.8125
280.145355	177.399796
280.196594	109.555801
280.278076	24.321756
280.848969	23.380096
281.17627	13.512681
440.770508	31.653666
747.853577	49.086178
878.39563	117.514343
1071.183594	53.220684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212815
PEPMASS=306.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=guanosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212815
SCANS=1332
105.06913	4091.47168
111.042732	131.297379
121.027893	6718.894531
121.039124	318.91626
121.044975	52.925156
122.095665	1276.71106
150.05455	542.95752
162.089569	142.848328
178.049866	426.854858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212816
PEPMASS=332.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Hydroxyhippuric acid_L-asparagine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N[C@@H](CC(=O)NC(=O)CNC(=O)c1cccc(O)c1)C(=O)O
INCHI=InChI=1S/C13H15N3O6/c14-9(13(21)22)5-10(18)16-11(19)6-15-12(20)7-2-1-3-8(17)4-7/h1-4,9,17H,5-6,14H2,(H,15,20)(H,21,22)(H,16,18,19)/t9-/m0/s1
INCHIAUX=GUPSLTUBTUEMRB-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212816
SCANS=1333
226.043274	25.919353
271.103943	473.248505
297.08197	50.432148
297.089752	31.464401
315.096375	284.610291
343.058746	21.800112
343.074524	18.967857
343.096802	35.381435
343.110504	103.192513
343.126434	37688.78125
343.137878	49.728436
343.147736	271.794373
343.153625	18.709846
343.171417	15.23892
343.180908	16.61865
343.192535	23.242573
343.256561	15.985371
343.526428	22.88106
344.093475	30.369368
344.114716	28.587128
344.162292	27.595982
344.234314	17.749205
344.259338	15.606227
344.44516	11.741596
344.478149	16.8841
344.709961	14.615341
344.821686	13.918993
344.849487	22.121298
345.054443	14.677421
345.126038	41.401459
345.973785	11.91601
346.006073	10.915766
346.639618	10.045269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212817
PEPMASS=203.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spermine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCNCCCCNCCCN
INCHI=InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
INCHIAUX=PFNFFQXMRSDOHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212817
SCANS=1334
101.319168	610.0
103.70443	610.0
105.522873	288.0
107.493874	244.0
107.956833	244.0
112.112495	16324.0
119.902237	610.0
129.138031	887.0
155.219254	244.0
156.434845	610.0
157.324173	244.0
186.123276	5124.0
201.119019	288.0
203.149429	246.0
203.845551	244.0
205.96785	610.0
207.575851	610.0
213.999115	5246.0
215.571213	610.0
222.394714	610.0
225.270798	317.0
225.516022	610.0
232.695145	288.0
242.166855	288.0
283.533112	288.0
291.040039	610.0
291.211548	610.0
307.151306	1220.0
330.285522	610.0
333.547516	288.0
335.385803	610.0
350.685822	610.0
362.035034	244.0
363.315186	610.0
367.036835	288.0
391.18631	244.0
425.823792	346.0
435.838287	610.0
443.796021	610.0
459.106018	610.0
477.49939	610.0
487.76767	610.0
495.470642	288.0
503.332611	317.0
506.438202	288.0
539.200195	244.0
547.03302	288.0
552.246948	244.0
555.218445	610.0
556.803467	288.0
572.417664	244.0
575.201721	610.0
585.979553	244.0
603.058838	671.0
604.494446	288.0
608.207214	244.0
615.027832	610.0
616.88324	288.0
628.342163	288.0
636.93811	610.0
646.582581	610.0
663.424255	288.0
681.351257	244.0
686.263245	244.0
693.457397	610.0
713.804016	244.0
715.75238	288.0
718.090454	610.0
720.331238	288.0
724.451172	288.0
725.229187	288.0
759.63324	244.0
759.910278	288.0
762.25	610.0
775.296448	244.0
778.570984	244.0
796.855042	244.0
798.451904	610.0
815.18988	610.0
820.849854	610.0
834.023621	610.0
873.765747	671.0
894.838318	288.0
912.628784	288.0
980.656128	288.0
989.845276	610.0
991.427124	244.0
1005.760376	244.0
1007.57428	610.0
1016.267456	610.0
1025.963623	610.0
1028.984253	288.0
1080.518188	610.0
1081.096436	610.0
1092.84021	610.0
1127.35498	244.0
1130.75354	244.0
1138.604614	610.0
1147.865845	610.0
1153.321167	244.0
1159.751831	610.0
1191.284668	610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212818
PEPMASS=304.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pantothenic acid_cadaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCCN
INCHI=InChI=1S/C14H29N3O4/c1-14(2,10-18)12(20)13(21)17-9-6-11(19)16-8-5-3-4-7-15/h12,18,20H,3-10,15H2,1-2H3,(H,16,19)(H,17,21)/t12-/m0/s1
INCHIAUX=CWHJLDMAITZGFZ-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212818
SCANS=1335
102.056015	71.362373
103.122025	96.718849
113.057953	55.944447
124.079414	54.280128
128.105606	152.481247
140.107925	395.507507
142.085724	142.356567
145.13298	75.834785
155.117523	59.364758
157.133835	1278.873047
174.037796	118.926727
174.160431	3368.323486
183.112213	68.074104
184.144135	138.865997
286.210999	1178.260864
286.230652	32.82885
303.23941	342.398285
304.224792	865.259705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212819
PEPMASS=355.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pantothenic acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C17H26N2O6/c1-17(2,10-20)15(24)16(25)19-8-6-14(23)18-7-5-11-3-4-12(21)13(22)9-11/h3-4,9,15,20-22,24H,5-8,10H2,1-2H3,(H,18,23)(H,19,25)/t15-/m0/s1
INCHIAUX=VDQVRVNHPAIDHX-HNNXBMFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212819
SCANS=1336
101.070206	189.884277
101.964401	27.058105
102.040398	112.203285
102.046394	41.333721
102.054626	18240.261719
102.80024	19.959471
110.094734	221.88707
112.112297	818.055054
113.07048	4582.816895
113.079094	61.505856
113.085823	54.590019
114.054253	918.060059
116.071365	241.456192
125.308716	51.635891
127.088844	124.708191
128.070923	275.059845
128.719559	12.950205
129.136871	82.518822
130.086136	8938.896484
130.101517	133.663467
131.01857	16.076433
142.082916	67.584663
155.104324	63.12011
155.117691	4981.319336
155.139984	87.591148
156.101456	1159.996582
172.145599	135.675751
173.129395	195.146591
184.131134	224.508957
184.140091	75.384949
187.147308	46.080292
199.108688	43.595371
201.159683	8391.540039
202.152771	160.947464
202.552673	25.481319
238.156631	113.902061
255.181824	1202.76355
255.189194	36.82869
256.167694	280.409363
284.197266	698.680237
301.224518	1609.822754
302.206787	142.61705
330.238007	914.379089
331.236572	47.970802
346.284882	34.759457
347.141876	21.170422
347.253357	183.627808
347.265137	37612.652344
347.284302	279.580444
347.575287	40.818703
348.10083	27.868496
348.191986	100.502441
348.249847	78.319817
348.584503	32.567009
349.610168	17.309689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212820
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212820
SCANS=1337
100.075264	328.263397
100.111801	714.418701
101.070877	3229.911621
101.081619	36.272541
102.044167	38.40715
102.054573	18696.634766
102.064384	174.733353
103.023705	15.861377
104.071022	40.910069
110.060387	113.060654
110.096405	857.384216
110.108803	57.98465
112.111855	2673.986816
112.960953	12.991418
113.070557	21264.460938
113.081818	365.104401
113.087029	31.853043
114.054634	9802.109375
114.067459	64.956841
114.257118	19.725063
115.085365	50.847576
116.07045	4117.887207
127.049919	83.064339
127.086372	9781.199219
127.098839	155.759399
127.104538	33.109608
127.247002	37.488789
128.070511	1123.998047
128.077377	24.392109
130.086044	10298.245117
130.10582	99.464294
130.79129	18.76001
138.091354	25.713005
142.086777	1245.176147
143.081253	59.65733
144.101868	2857.257812
144.117691	50.601212
145.060257	75.013153
147.113525	340.109528
153.065643	386.94281
153.102066	292.945984
154.133423	367.568756
155.073242	12.0848
155.107742	26.285347
155.117828	14709.84082
155.987701	24.885569
156.101761	8156.808594
156.110458	249.484161
161.130219	76.532623
163.088638	59.565304
172.145828	30.658522
173.09317	330.524719
173.128586	189.077209
180.114075	125.750557
181.097504	259.870087
183.149536	25.537109
185.043457	27.989601
185.093246	247.721329
198.106277	52.330738
198.112808	78.329727
198.123932	40185.902344
198.132294	219.246857
198.139374	244.330551
198.828186	28.043032
198.84198	39.868725
199.084473	45.056923
199.107986	39774.570312
199.150879	20.602961
199.17424	19.140665
199.192947	12.64775
199.206909	23.160749
199.868622	16.266092
199.898071	20.536396
199.928574	14.954688
199.996475	74.85894
200.04808	15.984215
200.085175	42.883686
200.130112	19.281879
200.174454	20.414186
200.3461	12.675311
200.425903	29.335815
201.160782	530.316895
218.185852	222.675339
219.168533	69.999832
227.13913	9567.139648
227.152328	109.952072
227.170044	41.095863
228.132919	31.297691
232.055069	25.734179
244.150635	17.674204
244.165573	20359.525391
244.176422	63.662579
244.183701	95.853516
244.496017	19.900818
245.133255	11.348976
245.147247	91.990257
245.151978	444.430511
245.180405	81.19767
245.193893	25.544283
245.240967	16.206144
273.15564	64.097412
273.180481	49764.203125
273.20047	551.523193
273.393372	16.620213
274.10965	17.490818
274.22702	21.460468
274.263245	19.349257
274.506592	31.939137
274.86261	12.363961
275.009613	11.61492
276.08255	31.076839
289.192566	32.119659
290.172546	42.706051
290.189453	142.139084
290.207336	41872.996094
290.227692	193.914291
290.246582	22.247152
290.258179	11.605102
290.44223	19.184504
291.224945	12.499804
291.233643	102.922958
291.714142	11.502647
292.30661	18.389168
661.15271	17.250593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212821
PEPMASS=283.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Isobutyramidoacetic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
INCHI=InChI=1S/C12H18N4O4/c1-7(2)11(18)14-5-10(17)16-9(12(19)20)3-8-4-13-6-15-8/h4,6-7,9H,3,5H2,1-2H3,(H,13,15)(H,14,18)(H,16,17)(H,19,20)/t9-/m0/s1
INCHIAUX=PPLUJBAIKJUNHC-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212821
SCANS=1338
100.075264	658.421204
109.051208	566.979431
109.06292	77.551262
110.034698	4642.155762
110.070969	23330.689453
110.087868	183.163956
122.07164	1490.046997
127.085495	122.42868
128.070694	595.589355
134.048141	199.876907
134.072571	122.857605
135.030304	12178.635742
135.046677	291.815735
138.065765	210.103027
139.050827	216.142136
150.067368	87.897972
152.056458	62840.738281
152.073135	1163.081055
153.041367	611.338013
153.141251	42.387817
153.39209	31.387566
156.076675	13288.400391
156.089935	837.293701
157.074158	181.292313
167.092621	880.735046
178.059753	343.368256
195.089066	452.581268
213.09726	1133.244385
221.142075	99.79644
237.134247	302.509399
265.128784	540.016663
283.139954	3878.253418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212822
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212822
SCANS=1339
100.050339	1683.249512
100.063881	67.337601
100.0755	9220.570312
100.082275	651.372253
100.087563	96.840691
100.095505	41.161583
101.071777	22.349184
101.843971	110.789024
102.371094	19.652048
111.090988	42.274654
112.074532	253.209518
112.082703	249.933304
114.09169	50.674206
114.102386	53715.710938
114.114105	678.742676
114.119057	110.825813
114.124191	17.673399
114.141418	53.721409
114.442772	45.496536
114.868301	29.962038
114.961754	155.63028
115.051468	18.960028
115.066856	63.808689
115.086838	988.216309
115.098969	305.81604
115.217842	40.763199
115.282661	16.118551
115.334167	39.68919
115.505463	50.673473
115.795052	76.638634
120.382713	19.816084
124.087524	143.337662
126.102425	1174.592041
127.086487	2011.933228
128.070312	10397.486328
128.077957	77.665215
128.083221	47.356083
128.118454	1765.907471
128.124359	26.668282
129.06749	25.425577
129.079834	19.973473
129.102005	9926.100586
129.111481	318.459473
129.116837	183.14122
130.101074	103.503128
131.128357	1653.18689
138.103409	143.215881
140.037643	188.244095
141.106888	59.018391
141.113373	1362.72583
141.121048	53.866375
142.097382	69.008286
142.109543	18.667368
142.12294	485.678406
142.128143	22.072105
146.128937	1142.951904
150.642365	16.009399
151.957077	34.023434
152.108109	18.639137
153.112457	629.724731
153.13649	21.534344
154.097641	4082.609375
154.108994	131.678925
154.121521	16.912066
155.080063	32.357731
155.105179	134.468353
158.421432	16.168165
159.149582	228.727768
160.152893	31.363482
169.134064	43.463375
170.093689	103.994781
170.141266	851.799683
171.124313	3282.149414
171.134445	31.845869
172.107971	89.813934
180.151154	182.972092
181.133163	173.987228
184.027679	139.823227
185.90921	20.265472
188.151001	725.490906
188.159058	156.746399
198.152374	143.77327
198.160965	2346.411133
199.144348	3434.728516
199.153046	80.704536
199.167725	35.531868
202.038193	31.31201
216.170364	3645.594482
223.154953	1002.422424
224.126556	100.052666
224.138885	1401.636475
224.166534	17.189816
225.138916	22.357697
240.181854	521.802368
241.157135	25.458452
241.165985	2218.442627
241.176392	20.553644
241.201355	145.559372
242.1763	16.046053
257.160858	18.120317
258.009338	18.052856
258.117096	20.048912
258.139771	16.975891
258.159302	22.449614
258.167572	20.296757
258.17569	35.269466
258.181091	404.806274
258.192383	40731.722656
258.209503	268.259613
258.215271	57.828159
258.417267	27.130302
258.440918	24.797457
259.213257	184.012619
259.71051	55.448437
260.095276	21.328146
260.201233	24.198811
274.353638	17.129324
378.877625	17.222218
403.085724	21.429874
466.851471	17.320629
467.408173	23.088186
507.272491	24.581169
613.9375	24.993528
624.081543	26.362616
627.853882	17.150204
876.851746	16.118425
1187.928101	18.679644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212823
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212823
SCANS=1340
100.075562	9999.712891
100.085045	162.76091
100.091202	33.552448
101.034576	23.93453
101.073174	51.939823
102.053391	20.207645
110.059952	35.816513
111.054962	15.592207
113.051918	22.289555
113.060135	43.995178
113.070801	14536.381836
113.082245	194.094818
113.088928	41.997906
114.020164	41.381081
114.054779	3002.682861
114.061127	50.903812
114.067352	54.211239
114.078789	64.911606
115.086411	4809.475098
115.096802	89.618393
115.107224	41.628513
116.070221	1403.422363
116.082123	51.918457
118.598381	31.975433
125.069962	308.640656
127.086281	581.653442
128.049881	29.056141
128.070435	21933.882812
128.079865	160.338562
128.091766	30.07468
129.066788	28.128744
129.080643	33.326221
130.097473	183.950836
131.082626	31.459263
133.095337	36.004044
133.098267	278.478455
138.053955	28.466846
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141.065369	285.049469
142.049225	164.35759
142.588333	20.318827
145.097473	298.036346
151.299515	25.600998
152.082092	80.908699
153.065552	137.297043
153.082916	17.69659
154.096176	20.650192
155.077713	19.679916
155.081284	108.005928
156.065369	124.008125
158.092972	1033.193848
158.103607	31.241829
159.056366	18.973917
159.076584	27047.804688
159.099228	48.780811
159.120026	24.161407
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160.072327	121.379517
161.985001	16.519365
163.289673	18.382936
168.101196	36.732197
170.07814	24.301558
170.092407	539.977722
170.096954	26.071035
171.077759	19.185907
172.108673	386.722931
173.090805	18.555639
173.096756	62.593204
175.119507	75.756195
176.094742	22.278828
176.103256	3666.337891
176.114304	47.320503
176.121521	25.830488
177.098892	15.029684
177.110641	57.131599
181.0616	42.490189
184.940201	25.020432
190.120377	60.758652
197.104904	16.853222
198.087555	658.919373
199.070786	204.518265
199.077072	26.645391
203.13887	19.433918
207.820251	19.959854
215.11467	64.178055
216.097748	3022.705322
216.106354	28.658482
216.114075	38.904686
216.120956	24.190754
216.134766	23.675873
217.095093	42.925377
217.107758	48.002914
222.121841	31.787476
224.139877	22.624165
225.120605	16.729841
233.120834	37.095978
233.124893	212.319977
238.092651	17.430799
242.142349	18.880751
242.150574	83.568321
242.155563	42.410896
243.135345	58.566917
243.154312	19.755713
260.160034	1033.890991
260.172058	42.906315
262.556854	34.678318
268.128479	1178.381836
268.137238	40.1703
285.157715	66.162521
286.115936	17.18956
286.139587	5721.862793
286.152771	35.553295
286.598389	22.607008
287.503113	23.167704
288.149445	17.498682
302.182159	268.157532
302.216705	20.935127
303.165802	576.107361
304.162964	24.694063
327.82373	20.530706
352.322815	25.388287
419.276337	18.643702
815.279358	25.407936
912.306885	22.873161
993.862671	19.287788
1060.806274	25.67391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212824
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=guanosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212824
SCANS=1341
100.075737	3758.086914
101.070961	18675.841797
101.077538	708.699829
101.083244	66.979385
101.91143	37.933483
102.054672	18282.689453
102.065224	333.285767
102.64962	38.588524
113.035049	199.675232
113.070999	319.24765
114.016556	118.434334
114.10302	1362.43811
115.086731	1273.876465
116.070374	100.713829
127.922577	70.004173
128.070526	9333.603516
128.100403	46.990463
129.065247	200.274765
129.302643	38.001156
130.086227	17512.384766
130.101349	51.21579
130.135727	29.903301
131.204468	12.343657
131.212006	14.836274
140.081924	333.178619
141.065735	2108.27832
142.049149	352.866058
147.112442	12251.597656
147.126038	49.323311
148.974579	26.918055
158.092972	7983.84668
158.102631	69.642395
167.117996	127.543083
184.144226	344.968719
185.126526	163.222458
186.124084	401.947327
204.134857	2144.487793
210.124725	905.893982
228.134445	3828.990723
229.128647	328.30426
256.165985	600.543152
274.174255	333.376221
289.359619	34.361397
451.518585	36.673191
602.02533	40.83337
1123.54187	34.361397
1181.85144	41.642368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212825
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212825
SCANS=1342
109.050644	174.210632
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119.035034	1204.200684
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136.031265	108.488647
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136.0448	10.61318
136.05101	139.132812
136.06163	182625.65625
136.076096	3254.628662
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136.090286	11.200347
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137.332001	15.954486
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137.353012	12.81475
137.378021	18.352709
137.431625	24.269102
137.454971	11.092842
137.545364	27.615278
137.579193	22.649485
137.584274	25.254377
137.634552	16.285149
137.84198	13.974475
137.92662	41.47131
137.957458	10.086007
138.105759	18.086351
138.172577	21.435846
138.180511	35.550392
138.42128	34.453697
178.071838	195.141586
232.083191	85.799667
245.048218	26.078556
250.094635	605.763794
251.095581	98.72699
348.070312	14894.764648
348.08725	76.014626
348.098572	10.9429
348.116364	56.36639
348.139374	14.203923
348.346375	30.42547
348.879272	38.97826
349.156128	22.11124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212826
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212826
SCANS=1343
109.051384	72.867386
119.035034	765.799561
135.994125	82.27784
136.010956	60.889229
136.027252	81.040565
136.034622	33.912697
136.042633	168.800201
136.050308	65.444893
136.061554	125665.515625
136.075317	1719.086914
136.085831	78.351585
136.201279	39.493664
136.227875	24.690081
136.278305	28.03266
136.308136	11.810135
136.400467	165.718353
136.407806	139.169159
136.435837	14.008819
136.453644	16.395748
136.466858	35.139328
136.511261	19.949663
136.628021	33.597797
136.643066	10.991464
136.711746	35.006428
136.721634	13.484975
136.739578	24.679317
136.758209	30.391811
136.784103	44.647587
136.828613	11.441701
136.844498	65.677483
136.898438	35.410954
136.910858	22.859385
136.923721	13.461205
136.970505	29.18565
137.035797	44.504742
137.127487	16.297213
137.156097	14.209931
137.172485	12.245897
137.203201	10.861907
137.231277	18.560446
137.264633	20.172907
137.348938	14.005294
137.364792	12.150537
137.393967	43.532387
137.408783	13.63156
137.422791	26.702337
137.468124	37.11895
137.502502	13.659574
137.68605	12.360848
137.705154	12.298102
138.096909	14.630855
138.159973	16.302286
149.068893	59.797581
178.070877	199.664368
250.093491	373.759735
330.059937	75.813301
347.834442	53.295937
348.070862	11191.879883
348.092377	94.767616
348.104187	23.778017
350.122986	19.264761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212827
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212827
SCANS=1344
109.050461	62.620659
119.035202	1375.057495
135.902542	88.068985
135.951859	17.701492
135.971695	83.050163
135.990952	65.91777
136.013123	41.102745
136.0186	41.587761
136.030411	207.239166
136.038025	89.976807
136.048706	83.221252
136.061646	189548.640625
136.075699	3385.649658
136.081375	15.288489
136.16629	16.514347
136.198029	18.687614
136.287674	37.460949
136.400299	356.221619
136.407684	337.922058
136.557022	14.518506
136.567307	15.73908
136.630432	13.688863
136.684311	21.03154
136.696945	51.264744
136.7211	39.606426
136.766098	15.072151
136.778137	23.436213
136.806732	40.349583
136.845215	43.962112
136.856461	17.76708
136.874023	22.23534
136.886185	10.615805
136.89595	23.564045
136.913834	12.078848
136.91774	34.423347
136.926605	45.165623
136.943512	14.044764
136.973083	13.571425
136.979156	19.989803
137.010925	58.702751
137.018021	26.292742
137.0289	33.882675
137.036636	43.64616
137.044952	68.585068
137.115387	20.428467
137.134796	67.078796
137.150803	54.853607
137.18399	24.680746
137.198364	14.524158
137.238037	52.103447
137.24324	26.25242
137.32959	10.758644
137.345566	14.758772
137.399246	20.287874
137.41922	24.115267
137.429001	33.692688
137.479889	31.783329
137.530945	24.116819
137.537491	12.630879
137.546753	10.216439
137.672653	15.742904
137.85434	18.729235
137.865707	17.257048
137.871933	38.946438
138.01564	14.574819
138.311661	16.951262
138.423203	18.402533
138.599823	29.353361
140.994827	31.603575
148.060638	169.607788
149.06221	73.403557
150.080078	22.282549
178.072357	382.754272
196.009155	28.025858
214.071518	109.784164
232.083023	62.082184
250.091888	287.513672
250.094528	444.89505
251.092438	136.325531
348.070435	15965.888672
348.088013	152.948135
348.098694	41.931683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212828
PEPMASS=386.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Iodobenzoic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1I
INCHI=InChI=1S/C13H12IN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
INCHIAUX=ULFOSXAOVXISLS-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212828
SCANS=1345
104.025398	891.078674
104.031242	63.994637
109.994125	28.692062
110.046013	25.540724
110.055092	42.05735
110.070892	29263.724609
110.081413	307.217438
110.086624	78.266258
110.408463	16.957108
110.567337	18.796812
110.609497	15.208659
110.642036	16.629862
110.704903	16.972099
110.799065	23.600334
110.905067	17.194672
110.948364	13.290503
111.01899	15.385268
111.026695	15.590425
111.055008	241.125946
111.067017	213.218018
111.455551	19.174376
111.715576	14.086212
112.057014	44.205578
121.038536	102.045982
136.051285	23.605255
138.065643	564.80719
139.049622	111.661217
146.203323	21.597548
169.075409	61.108204
170.086121	46.546078
195.079239	148.576981
197.099503	33.730186
202.731232	40.002754
202.911957	24.002438
202.934982	9024.206055
202.950027	236.349548
202.960129	42.376236
220.945526	47.34745
229.852646	17.379694
230.742783	16.045683
230.811066	45.709969
230.845612	36.034351
230.860504	21.666878
230.885742	42.255539
230.894745	18.023655
230.914764	289.475098
230.929962	62647.125
230.945526	725.809998
230.954041	32.689247
230.962479	48.14658
230.974487	25.946264
231.02327	24.583969
231.540009	18.215836
231.906815	21.222727
231.975174	14.369616
232.014969	17.484253
232.192612	22.31802
232.218292	28.475359
232.247635	14.408552
232.272751	14.696843
232.595383	19.430977
232.693726	21.062422
232.9646	13.078472
233.023529	26.702127
247.953476	57.876991
296.987396	44.148811
321.982513	982.319824
323.997131	872.591614
324.005951	29.774597
325.010406	54.064598
339.741669	21.136185
339.977966	76.795059
339.994141	36636.199219
340.016479	198.096863
340.062317	14.800681
340.173889	22.836277
340.980469	57.151352
341.016693	84.337311
341.02536	49.149258
341.208282	20.402346
341.251495	14.097254
341.341248	14.740959
341.629181	28.815266
341.978241	25.12999
341.999023	50.818886
342.010986	250.528305
342.020416	52.887447
342.029999	20.894472
342.394073	18.066864
367.989105	3745.77002
368.016876	41.714386
368.972778	59.084019
385.864441	14.837227
385.900177	18.753677
385.917999	13.65199
385.941589	21.081007
385.983368	58.750774
385.999573	45127.960938
386.023041	369.458313
386.039581	14.527989
386.571289	15.454339
386.583618	13.461914
387.042084	26.878586
387.285492	20.011858
387.681488	23.29134
387.991669	22.7493
388.010864	147.858078
388.046844	27.54364
388.340668	19.787291
388.55011	13.730455
388.635803	18.602497
389.304565	13.613523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212829
PEPMASS=405.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Iodobenzoic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCC[C@H](NC(=O)c1ccccc1I)C(=O)O
INCHI=InChI=1S/C13H17IN4O3/c14-9-5-2-1-4-8(9)11(19)18-10(12(20)21)6-3-7-17-13(15)16/h1-2,4-5,10H,3,6-7H2,(H,18,19)(H,20,21)(H4,15,16,17)/t10-/m0/s1
INCHIAUX=HYCANVHTCOKVNE-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212829
SCANS=1346
100.933105	69.77343
103.041077	612.894165
104.004295	23.0707
104.025673	5610.936035
104.036461	30.874266
105.027199	126.194855
105.054344	41.861526
132.08136	57.464523
134.060745	36.864967
160.076569	1709.787842
181.597641	43.607216
202.458389	24.863617
202.647507	266.615356
202.852219	11.298473
202.859955	18.50107
202.891251	16.830494
202.919052	31.015152
202.93457	28823.611328
202.94841	1137.245483
202.953888	177.070175
202.994202	15.825753
203.065811	182.664841
218.458649	73.512123
220.945679	313.109344
230.742218	11.669355
230.804718	72.065857
230.873459	29.279528
230.908096	558.755615
230.916229	253.917679
230.930069	134405.234375
230.943436	508.345093
230.949799	1315.975464
230.963974	204.810837
230.971008	30.70182
230.979416	39.504757
231.019836	278.496826
231.122406	65.46212
231.564728	10.081469
231.726746	11.822206
231.788269	19.696472
231.802948	22.648252
231.862183	13.053827
231.873825	15.743155
231.946152	82.657539
231.968811	31.820747
232.022385	40.308018
232.09935	31.430861
232.108582	10.4264
232.125732	13.354746
232.159821	23.925488
232.174606	19.422642
232.18515	14.634366
232.2043	16.312359
232.222351	12.081128
232.245438	16.758783
232.273743	15.744897
232.283478	12.690559
232.290512	17.69825
232.405319	12.573022
232.460831	35.326134
232.531387	79.584358
232.546448	28.067532
232.644714	24.140461
232.776657	16.953405
232.817871	16.628532
232.919235	10.718934
232.995544	20.795704
233.040787	24.662582
249.727051	43.660328
259.957062	567.971619
260.957397	64.446983
282.814331	83.391533
287.913788	40.698086
287.925812	30.110197
287.958923	41.609867
287.9729	60.157375
287.987701	31802.216797
288.01004	124.456421
288.977936	24.516081
289.002594	76.828148
289.012451	20.628479
289.037781	29.959978
289.199432	14.506834
289.970703	17.737648
290.33963	10.855129
290.452454	82.913399
317.984344	62.953453
335.991852	5108.980469
336.005554	84.303276
336.013031	24.291254
337.003204	66.606445
723.403076	57.937164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212830
PEPMASS=361.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Iodobenzoic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCCCNC(=O)c1ccccc1I
INCHI=InChI=1S/C12H17IN4O/c13-10-6-2-1-5-9(10)11(18)16-7-3-4-8-17-12(14)15/h1-2,5-6H,3-4,7-8H2,(H,16,18)(H4,14,15,17)
INCHIAUX=AXFMCBLYOMUPMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212830
SCANS=1347
104.025406	3343.647949
104.033195	49.622318
104.037788	47.76553
104.260994	15.232794
115.074463	29.794086
132.70575	20.143862
154.889633	17.545256
165.251633	35.146908
181.741592	17.805128
202.921051	63.470482
202.935074	21663.664062
202.946411	233.251526
202.953552	220.858414
202.96019	28.068115
202.968872	32.931477
203.739044	26.06889
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203.958725	17.589785
203.9711	26.508074
219.965485	17.731192
220.945999	364.583954
220.959869	14.608439
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229.949524	44.922634
230.660995	26.713091
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230.713638	26.484545
230.849625	47.688343
230.88002	26.71838
230.895859	27.812513
230.911652	99.603737
230.918289	54.075909
230.930283	146489.015625
230.9478	2051.268799
230.965576	54.699688
231.028717	25.320503
231.040909	19.003492
231.051743	21.767731
231.069885	15.127538
231.082443	19.265152
231.14444	19.985102
231.163513	22.0376
231.173355	16.316965
231.233215	15.242292
231.275879	20.178194
231.352448	14.395319
231.370834	64.898125
231.379898	100.820274
231.39859	27.833311
231.643463	16.028997
231.804703	14.23976
231.830963	22.110874
231.848953	29.121893
231.872803	15.428919
231.896805	25.368469
231.911469	18.088326
231.97287	22.970879
231.983459	15.879502
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232.062317	23.674875
232.074799	17.477255
232.096115	18.304249
232.112335	31.833683
232.159332	20.164734
232.175583	17.575607
232.207993	37.485321
232.222366	22.841286
232.259552	20.576931
232.290771	17.746876
232.406143	31.042297
232.466888	15.519369
232.495743	16.272182
232.659836	17.271151
232.684799	15.768376
232.73204	19.593325
232.742432	19.941101
232.770081	19.328867
232.839951	15.030931
232.86293	15.171986
233.041733	21.107935
233.19252	16.179586
233.215027	19.509096
247.956406	154.450272
248.956161	46.492027
258.228333	29.790483
259.959351	96.917519
315.979095	17.376688
316.00235	34.818089
316.019287	20571.128906
316.038177	205.476944
316.061096	27.079201
316.135956	18.31731
317.034576	61.464836
317.561798	15.19094
318.01767	49.220905
318.042786	19.267061
341.325439	76.023422
344.004242	76.397697
344.013885	884.05481
344.023682	129.469391
344.419769	17.60861
345.00177	25.617193
361.050934	17.133678
362.02475	2475.884033
362.048248	26.124109
382.014557	25.354395
389.355469	21.956705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212831
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212831
SCANS=1348
102.054169	454.341339
109.065681	990.101379
119.048798	66864.492188
119.059357	6580.614746
119.063499	2897.271484
119.140312	38.141361
970.335632	258.851898
1135.110107	111.970078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212832
PEPMASS=370.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212832
SCANS=1349
110.033646	577.514526
119.048897	25739.033203
119.061577	391.725128
119.586021	26.512403
129.101608	2825.161133
135.029755	835.001709
152.056503	69752.367188
152.070923	1277.470581
152.895081	31.194189
153.470947	40.706593
203.070496	943.075195
228.939987	124.372078
246.065018	109.582565
251.091202	7689.586426
251.106979	132.574768
401.088989	56.321758
402.14093	257.471283
403.081085	317.16391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212833
PEPMASS=274.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
INCHI=InChI=1S/C14H15N3O3/c1-9-2-4-10(5-3-9)13(18)17-12(14(19)20)6-11-7-15-8-16-11/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m0/s1
INCHIAUX=FGLMDQLESXZFQI-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212833
SCANS=1350
100.051628	162.663177
100.966957	27.441298
109.064453	1753.540649
111.275017	35.499855
118.064041	98.763222
118.860413	56.381222
118.906708	53.078415
118.962776	35.985851
118.974403	35.174046
119.0019	28.933887
119.023979	25.916517
119.036652	124.772583
119.049004	114347.734375
119.061394	3363.991943
119.068253	43.534771
119.366112	151.843887
119.372864	88.650284
119.480385	31.965158
119.611343	21.844492
119.659157	27.050762
119.667938	32.165604
119.679398	16.153257
119.702087	20.179602
119.714783	36.345886
119.728622	10.092371
119.737213	13.370026
119.765175	13.831796
119.771591	20.377443
119.797371	11.696705
119.804657	23.245264
119.831078	11.763792
119.838631	10.259893
119.854446	12.721838
119.861946	15.257243
119.875343	22.181803
119.889015	21.037798
119.916016	25.932701
119.928658	13.058284
119.944817	28.514587
119.971062	16.863503
119.991707	31.915241
120.006111	15.542544
120.018097	35.312092
120.060532	16.576918
120.088066	15.955794
120.254471	18.271296
120.26564	28.268972
120.350655	11.761376
120.453026	14.386154
120.484253	95.608658
120.505013	24.823313
120.538795	12.079739
120.564835	12.957974
120.642273	11.570266
120.80513	18.723856
121.144646	21.479059
136.075806	5553.48584
136.083359	58.65345
136.95256	10.475401
137.091141	57.531326
137.987061	15.735908
144.078659	53.164001
144.083878	29.826523
254.118301	1167.521606
254.127991	90.822395
255.110016	36.871944
282.113251	32.627613
299.180084	75.03022
300.123657	215.21019
1010.867676	82.723099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212834
PEPMASS=256.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_L-histidine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
INCHI=InChI=1S/C14H15N3O3/c1-9-2-4-10(5-3-9)13(18)17-12(14(19)20)6-11-7-15-8-16-11/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m0/s1
INCHIAUX=FGLMDQLESXZFQI-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212834
SCANS=1351
119.04998	1390.0
119.05761	85.0
125.986526	12.0
136.061279	160.0
140.994888	57.0
148.035019	70.0
196.063675	66.0
215.0802	75.0
248.083191	89.0
285.143494	137.0
327.036743	88.0
328.036987	249.945129
337.269562	29.0
346.047424	254.0
375.208954	109.0
379.030609	70.0
403.170959	98.0
419.266083	191.0
424.936249	71.0
425.065765	104.0
425.082794	262.0
435.366302	12.0
441.097015	61.0
448.29068	100.0
464.137451	80.0
464.232178	112.0
465.275055	51.0
465.306396	890.441528
467.018005	62.0
467.106262	61.0
467.350677	47.0
471.543121	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212835
PEPMASS=293.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
INCHI=InChI=1S/C14H20N4O3/c1-9-4-6-10(7-5-9)12(19)18-11(13(20)21)3-2-8-17-14(15)16/h4-7,11H,2-3,8H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17)/t11-/m0/s1
INCHIAUX=SQPANWCSEOHVLM-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212835
SCANS=1352
101.825722	211.0
104.05204	4546.0
107.47435	380.0
109.063347	3560.899414
118.064011	149.0
119.048828	266086.21875
119.059731	12723.25
119.073036	2948.0
119.766441	867.151978
119.828293	1066.0
119.838631	211.0
126.364067	380.0
132.271927	380.0
144.079666	423.0
153.83696	345.0
156.371979	380.0
167.068161	380.0
170.82431	345.0
171.897507	211.0
172.974075	345.0
174.089386	4981.80957
200.593475	211.0
204.914108	345.0
220.097107	2072.362549
222.096237	492.0
222.151154	380.0
222.441513	211.0
231.56572	415.0
232.886887	211.0
236.109711	211.0
238.277023	345.0
243.748428	380.0
248.55838	380.0
252.555969	380.0
259.684174	380.0
283.43808	345.0
350.097778	380.0
355.679901	380.0
361.89151	211.0
364.933502	380.0
380.959412	211.0
391.664734	211.0
410.943848	380.0
412.72876	380.0
419.044922	380.0
452.680908	211.0
465.034546	380.0
474.060028	345.0
475.305603	345.0
478.832123	211.0
485.467346	380.0
486.325928	211.0
490.922546	380.0
492.231842	380.0
493.459167	380.0
496.492188	211.0
513.133484	380.0
517.854736	345.0
545.007324	380.0
548.930298	345.0
551.996094	345.0
552.660522	211.0
574.794983	211.0
587.912476	380.0
600.808411	345.0
615.604248	380.0
618.475708	211.0
623.908936	380.0
629.492065	380.0
633.312317	211.0
640.192383	345.0
653.726685	380.0
661.84729	211.0
663.367432	211.0
666.234497	380.0
715.55072	211.0
742.845337	494.0
746.256592	380.0
747.698853	380.0
749.434875	211.0
756.416321	380.0
785.968567	380.0
791.172791	380.0
794.39209	211.0
799.783936	345.0
821.749878	345.0
827.016846	380.0
855.128296	418.0
862.289551	211.0
878.991272	380.0
897.226685	418.0
912.989746	345.0
916.885254	380.0
927.970825	345.0
1009.330261	345.0
1011.267212	380.0
1014.231079	171.0
1022.20459	211.0
1060.928223	380.0
1064.717163	380.0
1086.577759	345.0
1103.979858	345.0
1113.057617	211.0
1117.106445	380.0
1119.995361	380.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212836
PEPMASS=249.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCNC(=N)N)cc1
INCHI=InChI=1S/C13H20N4O/c1-10-4-6-11(7-5-10)12(18)16-8-2-3-9-17-13(14)15/h4-7H,2-3,8-9H2,1H3,(H,16,18)(H4,14,15,17)
INCHIAUX=BBUHWTBJFWYSKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212836
SCANS=1353
105.068413	208.0
119.037041	610.0
119.04911	70011.617188
119.060936	353.0
119.074745	5800.0
120.00547	610.0
124.093292	610.0
126.950905	610.0
128.043335	610.0
135.038513	186.0
145.248734	563.0
149.642639	610.0
151.655167	610.0
153.969452	610.0
154.281433	610.0
162.559845	671.0
177.163422	138.0
181.19989	610.0
183.337234	610.0
190.125366	171.0
192.13385	610.0
201.680466	563.0
220.05397	181.0
236.09523	158.0
246.275681	610.0
258.056793	610.0
258.965881	610.0
261.438568	671.0
268.082947	610.0
268.288696	610.0
278.122009	563.0
284.05188	563.0
294.663208	610.0
294.738708	610.0
304.887482	610.0
305.875549	610.0
331.81723	610.0
335.644714	610.0
343.476135	610.0
356.236969	610.0
366.326965	610.0
381.904175	563.0
388.215973	610.0
393.818634	610.0
410.765564	610.0
417.041107	619.0
418.273651	610.0
421.672546	610.0
441.773499	610.0
444.418335	610.0
446.380615	610.0
497.44455	610.0
510.859009	563.0
545.828979	563.0
546.592468	610.0
550.653748	610.0
556.810974	610.0
560.97699	610.0
583.397095	563.0
597.747925	610.0
606.968262	610.0
614.326782	610.0
642.539124	610.0
662.687988	610.0
674.220093	610.0
677.879089	610.0
702.702698	610.0
703.268982	610.0
705.403137	671.0
717.265869	610.0
723.386353	563.0
726.36322	610.0
726.989807	610.0
735.466858	610.0
735.995056	610.0
736.676941	576.0
821.371765	563.0
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848.948486	610.0
850.376831	610.0
879.103027	563.0
903.409851	610.0
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925.274414	610.0
939.66217	563.0
964.863892	671.0
1022.49585	610.0
1029.589355	610.0
1043.484497	610.0
1045.961792	610.0
1067.260498	610.0
1069.868652	610.0
1104.272095	610.0
1123.224976	610.0
1168.369019	610.0
1170.796753	610.0
1177.006592	563.0
1183.665039	610.0
1184.940552	610.0
1193.80188	610.0
1194.388062	610.0
1194.692017	610.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212837
PEPMASS=466.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1
INCHI=InChI=1S/C18H20N5O8P/c1-9-2-4-10(5-3-9)17(26)22-15-12-16(20-7-19-15)23(8-21-12)18-14(25)13(24)11(31-18)6-30-32(27,28)29/h2-5,7-8,11,13-14,18,24-25H,6H2,1H3,(H2,27,28,29)(H,19,20,22,26)/t11-,13-,14-,18-/m1/s1
INCHIAUX=ROZVDCRFHJCXBL-XWXWGSFUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212837
SCANS=1354
181.073105	239.843781
305.071228	68.346382
345.122375	3623.696045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212838
PEPMASS=221.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_4-aminobutanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCC(N)=O)cc1
INCHI=InChI=1S/C12H16N2O2/c1-9-4-6-10(7-5-9)12(16)14-8-2-3-11(13)15/h4-7H,2-3,8H2,1H3,(H2,13,15)(H,14,16)
INCHIAUX=GGZVIDVAJIJPJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212838
SCANS=1355
100.074516	26.27894
105.04493	54.851894
105.069176	12.973615
107.047813	18.771072
109.064621	1608.96875
109.075928	58.207832
114.089851	19.747757
116.048889	161.366821
117.057579	46.797783
117.068825	494.024963
118.045235	28.394041
118.051445	461.562805
118.064735	17729.939453
118.071442	368.924652
118.075539	87.490944
118.08271	50.033382
118.934143	13.879371
118.981339	54.009537
119.007225	34.133926
119.012985	507.790588
119.018631	97.639351
119.037041	782.122009
119.04882	105687.328125
119.05896	7129.056641
119.072205	69.717377
119.093323	46.170132
119.175407	91.189735
119.184456	13.896723
119.233688	27.267693
119.421822	14.93607
119.642685	18.646236
119.667671	13.769311
119.695244	10.691293
119.881119	10.224179
119.990639	90.635368
120.010162	12.714108
120.020164	40.440849
120.063774	137.625443
120.075371	37.120197
120.286476	12.469937
120.523186	40.842453
120.804222	20.466719
120.955795	56.065128
123.044327	180.119919
124.087318	18.602512
133.064957	69.909538
133.076797	745.383728
135.042313	115.125938
136.075302	441.725677
146.060349	246.323776
146.096573	3100.204102
152.25148	19.647953
161.098633	45.804676
163.530472	18.713533
164.041275	34.630196
164.106903	38666.34375
164.122009	435.685455
164.131287	22.508091
164.212494	11.620146
164.735687	17.327065
164.788788	11.922785
165.085724	94.186386
165.104248	169.593582
165.118835	248.361969
167.326065	12.661177
190.120621	29.555748
192.003235	11.778
205.071136	234.655945
205.142838	26.445156
206.074493	385.996979
206.153976	19446.347656
206.163223	444.674957
206.169739	30.769358
206.199341	10.216851
207.151062	565.974182
207.174088	33.802345
258.511139	48.962215
445.425446	20.722549
696.554382	30.500074
1115.280396	25.389835
1143.018677	40.5177
1177.685547	19.501381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212839
PEPMASS=260.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_L-threonine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
INCHI=InChI=1S/C12H15NO4/c1-7-3-5-9(6-4-7)11(15)13-10(8(2)14)12(16)17/h3-6,8,10,14H,1-2H3,(H,13,15)(H,16,17)/t8-,10+/m1/s1
INCHIAUX=RUYDEXCPWJDISY-SCZZXKLOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212839
SCANS=1356
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119.652061	49.633823
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120.020302	110.183952
120.031654	99.329826
120.073326	140.06369
120.080688	87.405426
120.238739	53.598835
120.303513	53.328369
120.51368	50.408005
120.564415	52.959068
120.772346	44.045441
121.053757	59.986176
121.365082	41.146263
126.092377	111.500526
129.102036	175.518509
130.06601	200.324722
132.067886	34.845055
136.0755	2803.276367
136.08371	82.914635
137.033234	61.767567
139.049545	34.023045
148.0755	528.728516
149.078415	186.840195
162.090363	194.640839
195.113312	289.723267
222.051758	38.170773
240.126953	269.894379
240.138138	15510.779297
240.152237	106.492165
240.162888	50.176983
240.172638	75.9104
241.11734	119.928848
241.152206	55.723282
778.378418	36.405495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212840
PEPMASS=238.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toulic acid_L-threonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc1
INCHI=InChI=1S/C12H15NO4/c1-7-3-5-9(6-4-7)11(15)13-10(8(2)14)12(16)17/h3-6,8,10,14H,1-2H3,(H,13,15)(H,16,17)/t8-,10+/m1/s1
INCHIAUX=RUYDEXCPWJDISY-SCZZXKLOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212840
SCANS=1357
103.053291	69.733559
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116.048912	105.674103
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117.069679	3254.70874
117.079475	57.47435
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119.007065	30.429199
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119.035591	89.407623
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127.060638	20.249975
127.074806	22.443918
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146.384705	10.167705
155.06134	294.978943
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233.139511	29.889688
234.044342	46.402294
244.110352	72.386589
247.098206	346.280365
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261.138977	41.723465
262.123413	3382.467285
262.145905	27.729689
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279.093536	80.530151
279.149017	1616.30481
279.190765	33.251747
321.744171	36.519718
322.691467	24.538349
356.474152	22.170443
861.717773	56.144165
905.582764	35.529591
1097.643311	35.938984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212841
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212841
SCANS=1358
119.034981	1087.475586
121.054222	68.102715
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175.034851	18.155909
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232.080688	73.965172
250.093521	480.032074
330.056976	43.273842
348.070007	13215.873047
348.091949	58.261452
349.062714	42.989445
349.164398	13.355738
350.091675	10.335138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212842
PEPMASS=263.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Ethylbenzoic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCCNC(=N)N)cc1
INCHI=InChI=1S/C14H22N4O/c1-2-11-5-7-12(8-6-11)13(19)17-9-3-4-10-18-14(15)16/h5-8H,2-4,9-10H2,1H3,(H,17,19)(H4,15,16,18)
INCHIAUX=IRYWVTYNOOORLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212842
SCANS=1359
103.053848	6179.811035
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204.15741	180.544373
220.134781	297.552734
221.166351	115.95446
228.15094	361.291687
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246.160385	1770.909058
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248.128143	19889.113281
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307.176636	264020.59375
307.197723	19341.894531
307.327637	460.152191
307.33786	191.07634
307.685608	315.167236
308.148682	81.956215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212843
PEPMASS=174.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=guanine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N1)=NC(NC=N2)=C2C1=O
INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212843
SCANS=1360
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504.728851	87.951881
573.003784	53.793163
716.727051	98.204224
764.037231	66.88932
849.4245	53.892506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212844
PEPMASS=307.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Ethylbenzoic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cc1
INCHI=InChI=1S/C15H22N4O3/c1-2-10-5-7-11(8-6-10)13(20)19-12(14(21)22)4-3-9-18-15(16)17/h5-8,12H,2-4,9H2,1H3,(H,19,20)(H,21,22)(H4,16,17,18)/t12-/m0/s1
INCHIAUX=GMPSYLOHBHEDTP-LBPRGKRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212844
SCANS=1361
103.046722	62.6441
103.054039	8789.748047
103.065193	164.723434
103.073158	44.372093
104.893921	26.255465
105.018547	42.075375
105.04422	213.750153
105.059013	56.31485
105.069801	30030.130859
105.081627	329.318329
105.087967	59.834045
105.747437	25.04719
105.870613	24.491631
105.983391	20.012316
106.084213	63.196453
106.869987	17.464853
106.885109	16.867447
107.26255	21.348465
118.041466	58.074524
118.286964	20.546726
123.080437	2982.021973
123.087929	68.284698
123.095695	17.818855
125.278816	24.327818
132.078964	188.703506
132.876602	28.168846
132.899521	42.647316
132.944992	25.281006
132.983475	26.298445
132.991394	18.209251
133.002686	32.697495
133.011795	48.206612
133.022263	72.204277
133.035614	55.304211
133.045898	43.146263
133.054932	101.942802
133.064682	162198.046875
133.077179	8892.631836
133.088211	100.114609
133.099854	16.632351
133.142029	34.491077
133.164825	28.623848
133.188782	27.639076
133.303833	31.245539
133.323334	35.029564
133.365982	23.54096
133.400101	129.800476
133.407318	89.581062
133.562836	16.394402
133.586517	42.230076
133.617813	37.790672
133.658813	20.586426
133.670563	30.913572
133.685974	22.343927
133.693649	22.977808
133.709473	16.915575
133.734253	28.994379
133.764008	52.139648
133.780365	35.897938
133.788513	22.62398
133.809433	31.071468
133.838699	24.264742
133.864777	19.96101
133.891556	18.898998
133.905869	30.340868
133.914856	30.177818
133.927567	28.197647
133.960938	32.167355
133.975052	36.959686
133.985687	29.201141
133.994186	49.827053
134.007111	47.283604
134.021515	21.898525
134.039062	42.647316
134.048386	28.740173
134.082169	115.534599
134.120743	32.490993
134.134186	49.430038
134.146194	26.07263
134.200974	25.158907
134.260941	17.575399
134.271973	22.404203
134.278854	17.750397
134.349442	32.395706
134.355576	21.833097
134.390121	16.658627
134.436264	19.680323
134.482361	21.210999
134.531036	15.866955
134.635071	18.146919
134.681244	23.334135
134.857285	16.512388
134.934311	20.080986
135.068832	28.01721
135.355148	18.195589
135.369858	48.885468
147.079529	50.968739
150.091248	29.730022
161.008148	52.475414
218.15361	1685.573242
218.164749	38.745296
219.164627	38.045349
246.023239	42.459782
246.149689	78.355171
264.160156	98.54998
918.464417	47.217709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212845
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenosine 5'-monophosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]([C@H]([C@H](N1C=NC2=C(N=CN=C21)N)O3)O)[C@H]3COP(O)(O)=O
INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212845
SCANS=1362
109.050041	59.660141
119.035225	775.844788
119.041649	73.991631
135.811218	58.697411
135.941666	62.325153
136.034439	93.348244
136.051361	123.508591
136.061523	118582.796875
136.075363	1654.953613
136.087006	29.907793
136.149628	12.673913
136.400391	220.381226
136.407486	187.71846
136.5336	16.90941
136.562088	13.961593
136.670425	19.426847
136.708191	11.690196
136.735733	17.174129
136.747726	19.909801
136.778458	13.861445
136.836136	31.929878
136.867691	18.217299
136.872833	14.45845
136.880859	61.768665
136.896393	50.168488
136.908585	53.060711
136.918579	29.547626
136.936478	24.444736
136.950027	34.358253
137.048203	19.739388
137.058578	1691.653931
137.139328	29.541138
137.213425	32.508556
137.309357	23.271236
137.362045	16.236322
137.413406	24.596245
137.438217	30.07132
137.50206	47.059757
137.936768	29.289356
138.009186	12.278522
138.179398	13.180591
148.063095	87.784264
178.072815	201.407776
233.092056	64.52359
250.094482	483.605194
348.070404	10979.416992
348.090332	144.597946
349.065155	330.162994
349.094818	59.239437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212846
PEPMASS=357.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Bromobenzoic acid_L-arginine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCC[C@H](NC(=O)c1ccccc1Br)C(=O)O
INCHI=InChI=1S/C13H17BrN4O3/c14-9-5-2-1-4-8(9)11(19)18-10(12(20)21)6-3-7-17-13(15)16/h1-2,4-5,10H,3,6-7H2,(H,18,19)(H,20,21)(H4,15,16,17)/t10-/m0/s1
INCHIAUX=XRHGTHZZQOJNNN-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212846
SCANS=1363
114.102486	1304.052246
115.086349	6247.278809
154.949448	1583.615723
154.960144	75.500641
156.946976	349.270996
156.964661	458.634735
181.959488	180.367371
182.819595	19.51388
182.930176	136.503754
182.944321	79065.960938
182.960159	1607.283203
182.969315	39.457802
183.770081	29.519176
183.936768	52.849022
184.529205	37.970345
184.538864	15.49021
184.942444	10442.762695
184.958054	248.426254
198.985519	55.846214
199.966202	127.30825
199.971954	3233.204346
201.967972	230.229095
211.970184	1304.668579
212.004349	63.329666
213.96788	161.364029
216.113388	163.04567
253.033768	8582.90332
254.017502	27043.390625
255.029602	1792.099976
255.172714	20.269724
255.599945	34.392517
256.016541	4367.686035
263.516144	16.858414
271.045074	2548.400879
273.042542	616.80188
295.055054	36.053776
296.039215	13176.543945
296.055756	92.434174
298.037201	2149.873047
313.045746	125.379501
313.066193	50094.441406
313.085175	359.008484
314.089783	78.5933
314.828705	16.851685
315.87738	43.92897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212847
PEPMASS=313.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Bromobenzoic acid_agmatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)NCCCCNC(=O)c1ccccc1Br
INCHI=InChI=1S/C12H17BrN4O/c13-10-6-2-1-5-9(10)11(18)16-7-3-4-8-17-12(14)15/h1-2,5-6H,3-4,7-8H2,(H,16,18)(H4,14,15,17)
INCHIAUX=TWUZTVSFHFRDKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212847
SCANS=1364
135.029892	105.0
136.224289	25.0
145.695709	12.0
152.05661	13129.381836
152.068802	245.0
152.078964	147.0
152.255264	11.0
153.120834	11.0
153.788177	29.0
154.250137	15.0
165.06459	84.0
182.94426	334.0
182.963409	77.0
220.095901	11.0
314.984772	81.0
406.973541	114.0
408.946686	11.0
466.039276	138.0
468.016113	46.0
898.600464	11.0
1085.790161	11.0
1193.795532	125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212848
PEPMASS=466.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Bromobenzoic acid_guanosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1)c1ccccc1Br
INCHI=InChI=1S/C17H16BrN5O6/c18-8-4-2-1-3-7(8)14(27)21-17-20-13-10(15(28)22-17)19-6-23(13)16-12(26)11(25)9(5-24)29-16/h1-4,6,9,11-12,16,24-26H,5H2,(H2,20,21,22,27,28)/t9-,11-,12-,16-/m1/s1
INCHIAUX=MZDVWRFZRVDQPI-UBEDBUPSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212848
SCANS=1365
105.070587	298.08316
133.064682	1529.572144
174.0392	1356.014526
190.123383	554.819214
261.15744	75.459747
306.083008	470.187164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212849
PEPMASS=306.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=guanosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C2N=C(N)NC3=O)O1)O)O
INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212849
SCANS=1366
100.372772	405.0
105.755272	405.0
113.502831	405.0
117.854111	405.0
125.475716	405.0
126.738548	396.0
129.790848	396.0
135.550537	435.0
137.510498	405.0
138.100494	396.0
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147.719788	405.0
150.019348	396.0
153.595413	396.0
154.546768	396.0
154.94928	6538.0
155.900864	396.0
162.143646	405.0
166.257263	396.0
171.712448	396.0
172.000702	405.0
174.157867	396.0
175.953262	405.0
178.336288	396.0
180.431412	405.0
180.752228	405.0
182.940857	21027.160156
182.950272	6330.820312
183.933426	608.0
184.941513	1385.0
190.223083	405.0
191.186081	405.0
199.704865	405.0
200.976425	405.0
201.805557	396.0
204.590622	405.0
231.661209	405.0
235.742874	405.0
243.101303	405.0
246.186737	405.0
252.000595	1750.0
259.602936	405.0
299.000519	130.0
303.933624	405.0
307.878265	405.0
337.56366	405.0
341.128113	396.0
346.276062	405.0
355.69162	396.0
360.112885	405.0
397.104248	405.0
399.235352	405.0
403.87439	405.0
408.464081	405.0
417.682678	396.0
419.430664	396.0
435.352997	405.0
445.160095	396.0
450.624542	405.0
465.07489	396.0
471.573486	405.0
531.213623	405.0
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536.577332	435.0
581.380493	405.0
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585.720825	435.0
599.953918	396.0
645.640137	396.0
666.18573	405.0
672.638611	405.0
677.519165	405.0
783.873535	396.0
816.463623	396.0
835.262024	405.0
860.095947	405.0
871.594116	396.0
881.153381	405.0
893.4104	405.0
899.05249	405.0
911.433228	405.0
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955.927002	405.0
988.797668	405.0
990.003052	405.0
1006.45752	405.0
1013.505249	405.0
1023.288757	405.0
1032.210815	396.0
1040.847168	405.0
1058.51416	405.0
1060.436279	396.0
1077.999878	405.0
1089.249878	405.0
1093.753784	405.0
1095.998901	396.0
1100.55835	405.0
1105.106445	405.0
1108.868774	405.0
1140.34314	396.0
1154.601196	405.0
1157.826782	405.0
1163.048584	396.0
1165.792603	396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212850
PEPMASS=338.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Bromobenzoic acid_L-histidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](Cc1c[nH]cn1)C(=O)O)c1ccccc1Br
INCHI=InChI=1S/C13H12BrN3O3/c14-10-4-2-1-3-9(10)12(18)17-11(13(19)20)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,17,18)(H,19,20)/t11-/m0/s1
INCHIAUX=XYLAVJHBJRSVOB-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212850
SCANS=1367
154.948273	6702.528809
154.964798	81.217384
156.948196	383.391846
172.961853	817.858398
182.927414	1012.562744
182.943756	40334.613281
182.954697	8882.552734
182.962738	4771.533203
183.676529	33.215633
184.941605	6093.111328
184.954758	983.124695
252.002136	2482.409912
252.015015	172.432602
253.998901	386.881073
279.996735	167.654099
280.484039	128.825531
298.005341	622.65863
308.065704	128.825531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212851
PEPMASS=285.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Bromobenzoic acid_4-aminobutanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCNC(=O)c1ccccc1Br
INCHI=InChI=1S/C11H13BrN2O2/c12-9-5-2-1-4-8(9)11(16)14-7-3-6-10(13)15/h1-2,4-5H,3,6-7H2,(H2,13,15)(H,14,16)
INCHIAUX=JECPKTCTAVKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212851
SCANS=1368
115.052658	127.473969
118.064972	582.501648
130.064911	9896.410156
130.079193	149.459976
130.856018	15.082144
131.096741	20.902788
132.080154	1383.307739
142.063751	276.907288
144.081116	725.282104
144.08638	77.16478
145.787003	40.038872
146.059479	1920.60498
154.949005	1735.826172
154.963638	70.842636
156.947556	737.997253
158.084259	37.700592
159.091797	8568.856445
160.076477	474.256653
160.104584	33.068409
170.060226	2129.818115
170.068527	83.258347
182.621353	29.641968
182.827942	46.625301
182.888153	33.544399
182.944107	51166.253906
182.953888	559.532715
182.959686	601.412903
182.97142	43.283501
182.982391	32.533409
183.776566	25.575247
183.933105	31.536076
184.217377	15.182669
184.328339	12.40806
184.660126	31.736624
184.814514	12.879101
184.895508	35.529049
184.903458	49.088017
184.924561	48.463013
184.941971	19021.498047
184.95195	260.047577
184.957458	91.443367
185.326492	16.367849
185.52243	13.222499
188.070862	5677.191406
188.085373	42.72665
189.08429	43.628544
199.969345	451.823669
199.987854	18.168566
201.968536	201.299042
233.085266	62.590969
239.964569	530.838318
241.964157	174.836975
251.964157	92.638359
269.978363	138.30249
298.023651	40.14045
311.999329	51.158104
314.01709	63.040592
323.014923	170.038879
325.014618	107.24984
341.028381	16778.945312
341.044952	178.238022
341.331207	18.066063
341.998932	15.275013
342.046417	69.197578
342.409515	19.086912
342.847565	37.268036
343.025543	7891.613281
343.043152	76.237129
351.012756	166.970139
353.011322	47.333637
369.023865	839.616272
370.00946	314.053192
371.00412	65.231339
372.005463	177.796844
387.03244	2073.726318
388.044098	49.504051
389.031586	557.612244
1084.96228	11.065984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212852
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JECPKTCTAVKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212852
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330.011322	327.872437
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512.023682	63.0
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716.996338	69.0
763.863647	63.0
782.344055	63.0
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907.529968	63.0
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970.354553	63.0
1078.412476	63.0
1191.522827	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212853
PEPMASS=355.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212853
SCANS=1370
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355.200806	10420.461914
356.237183	45.946964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212854
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ZXKUTOMRBVXFKV-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016212854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212854
SCANS=1371
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407.300659	5319.417969
407.665314	19.201786
408.323914	164.251053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212855
PEPMASS=433.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCIPRAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1
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INCHIAUX=KSQCNASWXSCJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212855
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284.149689	351.299927
415.221954	63.863155
433.233154	3089.064209
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212856
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212857
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
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INCHIAUX=NELSQLPTEWCHQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212857
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262.269379	28.736141
263.042816	20.102224
263.151733	50.201546
306.194885	37.335068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212858
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016212858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212858
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290.085205	17.24214
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358.121185	90.663216
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212859
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212859
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246.079132	89.558205
246.363464	16.906609
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419.204834	40.115173
420.215576	71.458107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212860
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016212860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212860
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016212861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212861
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016212862
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212862
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356.144226	1075.918823
358.133209	91.405273
360.06308	161.023926
360.097809	97.332031
361.067413	317.080078
362.073639	1548.938354
363.081787	14694.764648
364.088623	22483.486328
370.161743	493.179504
371.103607	198.574219
371.167969	840.833984
374.082733	360.175781
375.11615	128.114258
376.089172	3215.847656
377.095825	4176.180176
378.091309	696.715027
378.144897	225.992188
389.097137	121.234436
389.112091	420.466736
390.104553	2534.063232
391.113464	3468.498291
406.137054	22979.5625
406.158691	128.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212863
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212863
SCANS=1380
65.044243	65.716629
79.023483	60.876957
90.995537	254.658707
115.054436	18443.083984
115.068169	140.117218
115.695984	30.911892
115.715553	19.498989
116.062279	23772.548828
116.076012	253.634201
116.092094	82.075012
116.19973	29.075457
116.415047	29.692961
117.044693	21.639725
117.130249	20.044613
118.03817	89.198677
118.088623	17.552284
125.015038	174.993164
133.065445	134.931702
135.052628	226.275757
135.06456	196.89505
136.049408	43.345161
143.059113	586.045715
145.048553	100.314713
149.014191	423.97049
151.011887	65.442795
151.030502	30455.103516
151.0448	145.106888
151.81926	20.3193
152.044617	145.275452
152.091339	38.751118
153.027496	4623.724121
153.040527	140.356033
162.076843	2086.654541
162.086487	18.891401
192.086487	1851.056519
208.081894	55.898285
226.048386	553.577576
255.865906	15.813926
256.05896	6899.265625
256.088074	52.206841
257.241882	17.552284
274.070435	1251.496582
424.09201	1112.465576
427.656097	25.984159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212865
PEPMASS=356.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=444287-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)
INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212865
SCANS=1382
38.029984	127.152596
39.037174	664.37616
41.051594	882.337158
41.055229	50.104328
69.037933	6566.324707
77.039932	69.825279
82.031364	97.424492
89.040627	71.788185
118.042374	154.948196
132.044617	134.034256
145.028946	142.967804
160.038467	1262.799683
162.053391	569.752075
177.064789	837.101135
178.050919	158.138046
198.054794	90.95137
215.080734	114.750137
271.070679	2803.90625
288.097473	2754.585938
289.094055	61.619114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212866
PEPMASS=358.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antiulcer Agent 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1
INCHI=InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
INCHIAUX=KZOFCELNVLSKGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212866
SCANS=1383
23.157785	11.0
24.411993	11.0
35.844002	11.0
37.516758	11.0
45.276272	11.0
71.054382	103.0
77.039238	162.0
91.0569	144.0
95.050003	101.0
96.975067	96.0
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103.052551	88.0
106.073227	194.0
115.919075	11.0
119.058121	89.0
132.041016	144.0
133.975494	11.0
134.057312	131.0
134.073669	84.0
135.039246	101.0
139.069504	82.0
148.0522	140.0
149.082123	23.0
159.115768	107.0
164.083069	119.0
173.060806	79.0
175.619843	11.0
178.069794	84.0
178.130569	110.0
180.228729	11.0
182.072037	75.0
192.107895	127.0
198.154266	11.0
222.095337	91.0
227.028412	71.0
229.934235	11.0
230.658813	11.0
240.11882	72.0
245.025635	82.0
267.089203	92.0
295.141205	98.0
296.128113	154.0
301.175293	98.0
305.107544	82.0
318.238586	11.0
322.13092	91.0
646.030945	11.0
650.782471	11.0
822.015076	11.0
876.335022	11.0
898.346741	11.0
902.778076	20.0
955.076904	11.0
1119.350342	11.0
1153.545044	11.0
1259.446045	21.0
1278.051147	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212867
PEPMASS=380.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antiulcer Agent 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1
INCHI=InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
INCHIAUX=KZOFCELNVLSKGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212867
SCANS=1384
32.623981	11.0
85.029503	80.0
90.413658	11.0
100.780609	89.0
102.43013	11.0
119.083832	154.0
121.064651	83.0
131.061066	111.0
184.632584	11.0
196.556824	11.0
208.327896	11.0
209.083466	74.0
237.107895	92.0
268.052612	11.0
276.574127	11.0
289.058716	96.0
380.153229	280.0
381.186951	93.0
383.195007	31.0
519.40155	11.0
546.286377	11.0
669.133545	11.0
752.656372	11.0
817.517578	11.0
1168.815063	11.0
1173.934692	11.0
1185.721924	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212870
PEPMASS=520.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212870
SCANS=1387
42.047031	162.337936
43.030365	44.131901
43.066807	41.642376
44.061321	518.392456
55.062794	67.932472
56.056953	1908.068237
58.072483	399.141876
68.054512	456.018707
69.077133	15.776248
70.069344	1860.647461
71.064468	66.204857
71.077377	433.672424
80.053047	90.541557
81.071587	20.131313
82.067825	133.4953
82.071938	42.548306
83.063217	154.226303
84.070396	419.750366
84.083069	898.406677
84.089729	20.210432
85.064186	30.920366
86.062393	564.793701
86.08596	398.006378
91.057762	51.336147
93.046944	36.807789
94.066162	99.55191
96.082275	174.023499
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99.092712	1755.456665
107.063377	18.434605
109.078148	98.590172
111.092232	390.7005
112.075951	5069.928711
112.081856	102.481674
113.107468	9646.837891
113.118767	70.99543
113.170662	26.631126
114.117859	60.741138
119.061546	35.965202
119.08596	57.67989
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134.070557	60.925728
137.106277	142.493362
139.08757	58.411625
141.10173	1827.851196
141.111786	89.0187
144.036072	77.459503
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153.100647	104.510956
155.117279	3968.946777
155.131149	77.145233
165.037338	26.791435
171.048065	24.31826
174.089798	50.48716
176.106445	135.74556
191.052155	67.353058
232.135605	127.962914
233.168823	113.270966
247.17247	57.475254
247.184006	35.7234
272.108521	57.158585
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287.176147	44.686779
287.200134	176.027039
289.208527	56.908981
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315.219727	270.605347
330.220123	510.173492
338.151428	49.995308
356.231567	101.251038
357.22641	509.953461
364.165833	30.542738
392.162872	73.358208
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395.201477	70.978493
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405.234528	34.921471
418.236969	375.376221
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434.264221	165.966858
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438.240509	1017.063599
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452.239624	129.333237
457.23761	145.266281
460.246613	519.224548
472.247345	16.152077
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476.237274	29.129087
477.22171	1111.750244
478.218689	15.482503
478.253235	12910.523438
478.280426	62.787083
479.272858	56.98893
481.086853	28.164104
482.955811	30.234158
492.258118	372.56424
493.251038	27.209002
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500.258575	92.397453
501.271362	22.922493
519.446533	11.900116
520.264587	17644.230469
520.294189	44.531075
520.301453	16.97366
520.55835	18.361576
521.307068	77.8983
521.33728	19.033861
522.260132	149.446335
522.482056	17.350962
522.644714	17.497124
522.883606	23.680208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212871
PEPMASS=561.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ulimorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)
INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212871
SCANS=1388
178.084457	24.346123
504.231476	50.299191
533.293945	54.950554
543.283264	48.043495
561.286804	1683.058838
561.306396	72.934952
562.322388	18.501118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212872
PEPMASS=539.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ulimorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)
INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212872
SCANS=1389
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513.307434	76.476456
521.289551	152.275146
539.301147	517.44574
539.321777	88.618881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212873
PEPMASS=511.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defactinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212873
SCANS=1390
58.035927	958.423767
66.038589	156.945312
68.041336	96.377785
81.048378	60.076359
93.046242	649.874817
94.053749	2668.519043
94.061844	88.614311
106.066757	23.216251
108.055359	221.762207
109.063797	566.71936
117.026901	229.732819
119.059677	206.543243
120.055542	960.793518
121.048088	51.174751
122.071213	3009.039795
123.068329	85.031029
135.06633	134.973312
137.081833	128.869843
145.037964	165.471176
150.077576	128.533203
152.059982	68.09478
161.071198	55.563404
176.081772	67.980957
200.049957	117.375755
235.077927	174.986221
241.067642	62.204441
253.069855	639.09137
254.077301	897.674072
257.088623	239.297134
263.075592	74.685608
267.058868	121.722282
281.065002	574.792725
283.090118	182.320053
292.094727	37.682724
293.109528	147.458054
294.093262	43.711491
296.084961	80.267639
304.127106	131.693634
307.108002	38.21101
311.099152	73.973373
312.094971	92.007744
312.106415	13206.820312
312.126282	52.930847
312.159943	17.900169
314.118591	37.308834
324.107727	175.708344
347.149536	55.921532
352.10257	34.518608
353.109253	32.400455
353.121582	118.708298
356.099182	148.716675
362.115417	218.029312
363.166962	1233.607788
371.134521	111.720551
371.142487	29.027119
372.142609	297.610687
373.127258	896.529724
373.145691	212.799683
375.144714	104.883812
382.114624	29.193251
386.095825	71.636909
391.143555	352.492462
392.150024	611.058533
395.154938	106.046684
400.115479	209.255569
401.119537	502.435913
411.148132	241.246094
415.135162	278.05835
415.157654	417.4263
432.161804	4937.931152
432.192413	32.65601
432.208954	25.194693
433.146698	23.540039
434.121216	56.361343
454.124847	168.352066
461.098846	24.047861
471.122345	53.395626
471.137726	237.456879
480.105682	5073.007324
480.153748	12.770449
482.095428	34.243954
491.1427	1279.77417
511.147125	2869.440186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212874
PEPMASS=376.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethyl SCH 442416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
INCHI=InChI=1S/C19H17N7O2/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-28-15)11-21-25(17)9-1-3-12-5-7-13(27)8-6-12/h2,4-8,10-11,27H,1,3,9H2,(H2,20,23)
INCHIAUX=AXDUXMMFIPBLRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212874
SCANS=1391
43.041557	48.017689
54.043629	34.523411
77.041138	268.902618
79.032486	38.464561
79.056931	128.746857
81.047119	456.991425
82.03096	174.760895
91.055313	84.591713
92.049469	47.326004
95.049866	29.168385
96.059792	45.738934
106.040398	100.224632
107.049431	5046.398438
107.058685	48.893055
108.03289	28.724653
108.067184	11.439627
109.039948	1042.855103
121.050835	48.691376
122.045731	61.683868
133.050659	27.894518
134.04541	1264.750732
134.054428	25.685785
135.052734	76.209663
135.079834	464.214996
152.054794	46.362347
157.063232	37.3661
159.067642	38.256115
161.055939	699.40332
163.074173	23.733387
169.048004	26.957853
172.062943	63.320881
173.071487	16.496128
187.060608	25.630884
187.072006	84.634285
189.048645	14.185298
200.055756	31.939877
213.076126	132.781464
214.082932	150.01767
241.070663	243.990936
242.078537	3264.525879
242.093094	19.002296
243.47702	11.643951
254.083115	57.566612
282.110199	253.783051
348.156952	153.917633
375.238983	26.255045
376.151215	7558.939941
376.189209	15.462599
377.175781	15.428797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212877
PEPMASS=385.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Becanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O
INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212877
SCANS=1394
42.046638	244.394608
43.029797	124.186676
43.066975	194.15181
44.061329	1213.169434
45.044739	232.250519
53.046997	29.8853
55.062149	2807.202393
55.070896	105.508919
56.057022	543.620483
57.076729	130.614166
58.072098	449.02179
59.056297	113.916473
60.052959	114.752754
69.074219	78.418839
70.069206	836.718445
72.084747	5402.418945
72.090927	88.777466
73.068771	1501.754517
73.079689	60.45591
77.041641	49.302429
79.056366	210.123642
81.072899	637.248779
82.067688	324.572235
83.088135	202.546143
84.08287	1086.464844
86.09816	545.487305
88.077873	1712.857666
89.359512	11.067219
96.081573	358.275177
98.097328	727.581482
99.110825	40.78413
100.11293	3430.557617
100.119637	150.576431
100.130524	39.701843
105.033043	57.254822
106.066315	74.13237
111.103287	72.183243
112.108543	49.750324
115.099052	632.40155
118.123688	118.29203
124.111946	133.048431
126.127251	2730.804443
131.071335	72.119926
132.080444	140.417618
137.003876	269.691071
137.008057	127.402954
144.081421	15.36416
144.09639	14.579662
144.127625	62.460297
144.137848	18161.21875
144.148132	101.939346
145.385056	20.582787
224.053238	59.615627
225.060059	81.839592
226.069229	165.341492
227.045395	25.575588
235.044266	27.110085
235.098373	54.256561
238.03093	51.817764
238.065369	82.37944
240.086411	41.452202
241.055084	97.941238
250.06868	1764.676758
251.066925	62.910698
252.047119	448.334747
253.055206	3436.268799
255.077377	44.368717
266.059113	173.18631
268.078796	10314.481445
268.094147	13.033344
268.120331	20.295389
268.988068	10.406898
269.093109	131.13797
270.074097	325.864288
294.133911	33.206207
296.110718	694.899353
310.115417	31.445135
338.143829	31.088182
367.186707	24.990826
385.197327	88.341042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212878
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ceritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212878
SCANS=1395
42.046364	48.777531
55.06147	178.189011
56.05711	498.78891
67.058647	102.608543
83.07415	19.053467
84.082977	1030.038208
84.090218	35.749008
105.070114	34.662716
123.080261	29.301781
148.022675	24.041267
191.02533	64.111237
208.994904	38.751812
239.126755	16.093138
327.098633	32.076279
353.114136	23.758783
373.04895	61.345459
386.144775	24.831779
392.161499	11.624409
392.169098	33.141258
401.089752	16.895102
402.137634	101.168106
402.149719	48.966515
403.136902	25.24449
409.162354	54.050285
409.173584	40.694527
433.110229	1184.472412
433.138306	23.04476
435.106079	516.7948
438.121368	66.222771
443.130676	34.004559
444.186432	38.426392
456.125153	115.843681
458.132721	34.826778
459.123108	43.114601
475.139923	40.148964
475.157288	518.821411
476.154877	77.866257
477.152039	231.418839
479.152771	22.007502
516.182678	1805.40564
516.208435	46.048237
516.212891	16.647528
517.171692	45.456173
558.230957	856.656555
559.225708	23.174686
560.229797	267.109772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212879
PEPMASS=489.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212879
SCANS=1396
67.058449	41.163574
73.032501	54.271568
84.083649	81.962456
91.056328	383.2276
97.065277	46.992867
97.076813	71.765099
112.099968	260.583038
119.084572	234.735519
139.12233	59.783562
191.105453	607.935974
191.120056	32.431808
303.206757	874.565186
304.213379	128.882401
405.22287	33.335594
487.313354	38.120983
489.34024	35.8251
491.259613	33.148121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212880
PEPMASS=467.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212880
SCANS=1397
30.304363	11.0
45.044193	30.0
56.059223	145.0
70.069054	116.0
73.032265	404.0
81.653465	11.0
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128.095139	119.0
149.061035	93.0
162.065384	65.0
191.106262	1468.0
228.554977	11.0
241.176102	11.0
274.160706	81.0
303.207214	478.0
321.209778	86.0
333.444885	11.0
467.283447	459.0
468.302734	60.0
468.469269	11.0
847.978394	11.0
930.860474	11.0
1194.025391	11.0
1228.212646	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212881
PEPMASS=377.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Entinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212881
SCANS=1398
92.049011	329.252747
104.049232	144.469604
105.056198	512.406921
110.059723	169.253998
149.047455	1203.864502
177.040314	757.710938
269.091095	787.642456
359.149811	171.03009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212882
PEPMASS=273.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=75611-78-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O
INCHI=InChI=1S/C16H20N2O2/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3
INCHIAUX=UCEHSLHTSICLRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212882
SCANS=1399
41.039581	180.179886
43.018124	3634.916992
43.028194	60.641651
53.001751	128.917191
55.054672	84.974731
59.049091	7068.048828
72.080757	20138.539062
72.091202	70.638824
72.752754	19.771969
72.807976	26.485596
72.861977	15.145905
77.038422	1127.163452
78.033264	129.476624
79.054527	578.25415
80.050179	113.702019
89.037926	373.449005
94.064774	89.639076
103.054298	277.931458
104.049232	1618.830933
105.069824	815.082825
115.054214	506.32782
115.063095	74.498558
116.04892	940.401794
117.032158	147.50206
117.060913	104.042671
130.06665	64.970192
131.0746	119.011932
132.044281	3974.243164
132.062607	88.833549
133.065201	97.36483
144.044632	2294.328125
144.060425	48.399204
156.044998	70.134186
157.043442	103.359497
160.056931	29.499268
160.075836	15016.444336
160.096588	68.178947
178.085007	60.341087
184.075073	240.094391
202.086456	121.93512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212883
PEPMASS=382.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT7519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1
INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212883
SCANS=1400
42.0345	1005.407166
52.018623	489.360901
55.054314	6338.444824
56.049603	5166.99707
56.058964	159.060577
65.002663	247.017014
67.054253	583.296997
70.064964	120.557915
80.012115	79.394691
82.065308	516.360168
84.080772	12681.635742
84.09005	136.390854
84.096161	175.468338
98.998726	138.1707
101.106682	494.022827
108.982605	337.047211
110.03685	251.579483
120.017982	61.556679
126.993401	93.826561
136.013962	11354.579102
136.02829	95.78347
136.778519	26.936987
137.200134	25.781479
144.960938	589.51123
154.025635	596.569946
162.970291	92.113182
172.955505	8434.931641
172.969803	414.345825
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174.953018	2236.868408
265.992767	117.421562
268.001282	69.790764
273.052643	132.194992
280.997467	624.317322
281.982666	9069.780273
282.002258	30.657965
282.024017	46.114677
283.000061	188.65834
283.979858	3159.049805
299.008118	191.858292
335.042053	67.753723
364.072601	324.07663
365.055237	79.183449
366.077454	41.112579
382.081879	764.522888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212884
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levallorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1
INCHI=InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2
INCHIAUX=OZYUPQUCAUTOBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212884
SCANS=1401
39.022831	479.144958
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157.102264	81.719002
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159.080399	2745.811768
160.0914	153.608124
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166.073166	66.64666
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169.061386	18.539865
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170.072937	177.558746
171.079895	679.209534
171.115952	305.33255
172.070312	57.365047
172.076492	41.060577
179.085861	49.520924
181.10054	69.979355
184.085968	181.045425
185.083252	67.250191
185.096252	842.516418
186.081604	64.812988
186.088806	88.103439
187.64772	16.108891
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198.104706	287.561829
199.11203	13766.361328
199.127014	131.199417
201.127472	8549.415039
201.145508	51.731918
201.354797	19.013388
202.139664	54.577957
213.123779	73.85675
227.14296	781.657898
242.154099	2507.924072
242.165955	43.595108
243.169815	92.172951
284.200684	23703.832031
284.220459	147.23584
286.197662	33.29282
286.295441	14.833232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212885
PEPMASS=324.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMEFLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212885
SCANS=1402
46.230057	74.571053
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162.983017	31.488094
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248.083435	2632.888672
249.084396	84.307228
251.106476	343.817566
279.101807	16172.59668
279.114532	35.037231
279.120483	138.777893
280.203339	11.767774
281.119934	131.015213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212886
PEPMASS=484.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecastolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)
INCHIAUX=CGUIWXDBHIFQJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212886
SCANS=1403
42.034748	70.967346
44.050465	57.828003
70.065285	42.001217
79.054695	238.610611
86.06398	51.05674
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107.048264	72.047707
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332.160339	352.467957
332.167542	77.706139
484.244995	782.33728
484.270172	37.906097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212887
PEPMASS=558.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212887
SCANS=1404
84.081535	145.525436
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168.061584	110.79818
222.108109	446.119904
234.111588	95.406654
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251.164856	29.749979
263.135254	6828.757812
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279.129456	315.829163
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307.126068	1843.870728
307.144379	46.046898
375.182983	37.06012
530.231995	93.377449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212888
PEPMASS=416.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p38 MAPK-IN-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26)
INCHIAUX=IGGNAIYXGIUMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212888
SCANS=1405
24.147995	11.0
30.190083	11.0
53.511795	11.0
118.064072	91.0
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750.563232	11.0
990.433167	11.0
1045.083252	11.0
1274.588257	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212889
PEPMASS=319.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenolphthalein [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12
INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212889
SCANS=1406
105.035233	140.452637
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141.069122	555.579712
153.070282	75.409569
169.066055	74.056702
197.057236	134.905579
225.055023	832.70813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212890
PEPMASS=555.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9959714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1
INCHI=InChI=1S/C27H24Cl2N4O5/c28-20-5-2-6-21(29)22(20)23-19(24(37-31-23)15-7-8-15)14-36-18-9-11-33(12-10-18)27-30-25(38-32-27)16-3-1-4-17(13-16)26(34)35/h1-6,13,15,18H,7-12,14H2,(H,34,35)
INCHIAUX=POKKSEKKXKAASQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212890
SCANS=1407
38.015732	91.583832
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55.017559	59.486397
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250.991837	57.382385
266.012909	1679.89856
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272.103088	87.472672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212891
PEPMASS=504.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL712340 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Cc2c(c(C3CCCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCCC3)n2)C(O)C1
INCHI=InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3
INCHIAUX=BHKIPHICFOJGLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212891
SCANS=1408
45.033962	69.010544
362.173676	60.598652
406.214722	48.915489
484.2854	24.672075
486.276276	95.527596
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504.267731	167.110123
504.288116	9754.525391
504.313568	84.84407
504.32486	40.182915
506.542114	17.52949
507.458191	27.199383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212892
PEPMASS=559.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KGA-2727 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1
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INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212892
SCANS=1409
161.065125	81.0
326.184875	161.0
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559.273438	1529.719971
559.30011	40.0
1174.967041	11.0
1247.926514	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212893
PEPMASS=537.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KGA-2727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1
INCHI=InChI=1S/C26H40N4O8/c1-14(2)21-18(25(30-29-21)38-26-24(35)23(34)22(33)19(13-31)37-26)12-16-5-6-17(11-15(16)3)36-10-4-8-28-9-7-20(27)32/h5-6,11,14,19,22-24,26,28,31,33-35H,4,7-10,12-13H2,1-3H3,(H2,27,32)(H,29,30)
INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212893
SCANS=1410
42.034107	238.502502
44.04974	11565.390625
57.032486	94.636658
58.065353	231.967712
60.044544	1058.199829
70.064934	2835.240967
72.045174	92.816353
84.044334	329.331055
85.02755	221.077835
86.059029	292.302368
97.028534	101.453011
97.039734	1126.896606
101.06987	192.090027
105.068504	59.726685
111.056145	141.942963
112.075645	1179.725952
123.067871	153.142761
124.063118	1364.435791
124.076035	129.689743
129.102127	3631.180908
129.114685	18.934719
134.957779	107.453011
139.07576	155.228485
139.086288	42155.050781
139.100403	325.836609
139.428055	44.559181
139.66272	30.151005
139.69603	24.342897
140.080597	122.110115
140.836151	28.33465
141.216034	42.677547
145.094543	103.636658
166.122803	415.820648
178.12262	10943.578125
178.949066	54.461262
188.092621	131.587875
206.104996	88.783714
220.132141	287.583221
229.119476	467.6521
232.132965	128.469513
237.160309	9047.413086
247.14238	56.751076
249.162979	309.37735
273.159637	8271.645508
304.201599	728.004883
316.184784	197.18364
316.201782	15616.753906
358.210297	300.424316
375.157166	79.118362
375.192322	52.759323
375.239136	27957.853516
375.264679	353.631653
375.281097	83.278084
375.33551	41.571377
375.404938	22.30201
377.344543	13.795911
442.233582	118.887314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212894
PEPMASS=374.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212894
SCANS=1411
54.033516	120.676834
56.013084	462.07135
59.029381	54.242092
60.025681	15.302471
66.033646	41.087681
71.029541	121.607391
78.034027	368.942444
81.008156	88.761223
88.017197	113.154541
89.037827	43.925629
93.043793	44.050388
95.026588	65.897041
97.044212	47.026932
98.040146	167.71022
98.046761	57.951832
109.044853	4073.07251
109.053322	131.81546
109.064049	32.627956
109.215782	15.632331
110.039551	26.146429
111.060135	61.27404
116.049149	293.67746
121.046173	57.978359
122.040314	307.077576
133.043884	90.431717
135.04776	104.212128
136.055588	2803.137695
136.069901	68.848282
141.045807	1216.250488
141.049683	10.647315
145.072647	11.751367
165.069077	115.973419
171.08078	19.362068
175.053604	158.604843
183.053833	39.600872
183.061234	201.900452
194.052963	51.108654
195.059845	661.352661
196.068817	43.660702
201.051056	68.94429
203.066528	909.798462
212.086151	104.783638
214.058716	235.015152
215.066254	1248.516968
215.076355	37.087437
216.08493	34.162334
221.088989	390.412018
231.924072	23.82881
232.093338	11787.835938
232.114304	65.60936
233.668655	16.657482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212895
PEPMASS=394.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212895
SCANS=1412
27.121592	128.0
42.021137	100.0
56.965424	58.0
59.060394	601.0
84.486168	104.0
87.055046	3629.023926
87.293869	14.0
88.399376	38.0
89.038399	341.0
89.100693	22.0
91.052307	194.0
94.040398	111.0
98.999474	493.0
104.048698	102.0
105.044357	149.0
105.060455	156.0
111.000336	107.0
114.017258	76.0
115.049118	510.0
125.015007	1096.0
126.009468	108.0
127.011642	331.0
127.018181	87.0
129.011978	97.0
133.050415	655.990295
133.064285	141.0
133.089645	73.0
138.9944	1852.0
139.006424	110.0
140.025558	1399.0
140.037903	13.0
142.104797	13.0
150.00975	1133.0
165.071182	172.0
167.913467	26.0
168.020706	2282.950684
168.047821	59.0
168.622467	23.0
169.255295	33.0
169.308426	49.0
170.015656	134.0
182.02095	126.0
185.748016	11.0
192.077103	88.0
192.083633	61.0
213.034515	946.0
226.041809	334.0
227.048767	3323.460449
227.146133	48.0
227.935059	66.0
228.060745	23.0
228.597092	11.0
229.041367	114.0
229.088913	61.0
239.096909	77.0
244.054123	2893.925293
244.631699	11.0
246.046234	108.0
251.782532	11.0
262.018097	6506.0
263.027557	206.384842
264.014526	1670.11499
264.060516	14.0
265.509583	35.0
279.758575	27.0
280.019928	369.0
280.029388	4200.0
280.042358	51.0
281.276367	30.0
282.025177	1937.307861
282.259766	12.0
282.785095	31.0
284.353455	15.0
298.03183	117.0
304.026764	53.0
341.061432	29.0
359.03183	94.0
378.0466	65.0
401.365875	11.0
625.722778	11.0
701.064392	11.0
922.11792	11.0
1126.064941	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212896
PEPMASS=416.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212896
SCANS=1413
63.277554	11.0
64.341446	11.0
81.449142	11.0
94.8769	11.0
107.041763	11.0
118.574883	11.0
153.000336	94.0
172.276398	11.0
216.055435	11.0
242.411163	11.0
394.074188	11.0
416.051208	205.808121
416.065277	80.191879
418.047455	160.0
426.802979	11.0
431.292419	11.0
840.015381	11.0
943.241577	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212897
PEPMASS=432.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212897
SCANS=1414
38.963417	344.197815
38.966522	60.406483
43.020584	21.344584
317.17514	39.741421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212898
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212898
SCANS=1415
39.022923	101.155907
43.055023	260.395325
57.044785	201.059341
61.02737	63.126427
68.051033	47.019115
69.033791	128.743225
73.028572	73.28228
83.060242	210.561707
85.028168	90.130417
111.055153	26391.228516
111.068481	130.671097
111.076996	10.624397
111.361359	30.268299
111.367989	14.476296
111.773239	11.40702
111.823997	21.741697
112.051659	137.02594
112.094307	34.13834
139.055115	740.599182
153.102356	9946.291016
153.117432	63.832813
154.097748	58.634357
237.10466	243.0681
279.150055	10465.696289
279.175385	11.770071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212899
PEPMASS=463.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212899
SCANS=1416
301.134155	485.266968
301.141785	41.015289
463.175659	39.267223
463.185425	450.106506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212901
PEPMASS=362.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bezafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212901
SCANS=1418
59.049397	206.326004
59.684437	12.849231
77.037964	273.484619
91.053795	354.719299
93.071068	270.48584
103.054543	453.831116
110.999573	213.475861
112.99662	55.656796
120.056206	99.741814
121.065002	2354.076172
129.01062	143.401215
138.994095	3029.705322
139.007126	243.823807
140.993561	393.53125
161.093857	197.979767
316.110321	63.569687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212902
PEPMASS=482.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212902
SCANS=1419
23.07353	11.0
38.96347	213.0
40.96093	83.0
40.963943	116.0
105.248886	11.0
144.677582	11.0
218.825317	11.0
390.701691	11.0
482.102264	93.0
536.468079	11.0
752.113098	11.0
844.683167	11.0
890.496582	11.0
896.976135	11.0
914.407837	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212904
PEPMASS=444.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212904
SCANS=1421
29.255075	11.0
44.050472	223.0
45.616577	114.0
59.27623	37.0
65.038078	175.0
90.054092	338.0
91.053802	26153.0
91.069862	35.0
91.673386	26.0
91.685417	11.0
91.786209	29.0
91.942764	26.0
92.239685	15.0
93.719307	92.0
93.958176	26.0
98.059196	70.0
99.816696	32.0
103.054596	103.0
103.064163	86.0
103.118385	98.0
109.657471	11.0
117.066139	108.0
131.049026	486.0
135.043427	189.0
137.041321	138.0
149.060959	58.0
159.042389	151.0
161.060699	603.0
161.075089	89.0
161.15683	11.0
162.537506	48.0
165.072266	70.0
167.082962	190.0
173.060638	76.0
178.06749	119.0
179.083313	160.0
187.058182	118.0
189.054718	1254.0
195.080856	165.0
201.055298	620.0
206.071182	105.0
214.488449	11.0
223.042053	619.236816
226.092499	198.0
235.036728	106.0
235.045471	541.0
235.077667	185.0
237.092697	65.0
249.053574	83.0
249.093231	70.0
251.109573	180.0
279.102478	1382.0
281.047272	88.0
281.131531	12.0
295.072937	74.0
295.086426	97.0
313.090149	1317.373779
315.877441	27.0
370.148499	96.0
384.123352	116.0
385.130585	65.0
820.825623	11.0
1042.9823	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212905
PEPMASS=414.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLI001571 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C23H18ClNO3/c1-28-18-8-5-14(6-9-18)11-15-3-2-4-16(12-15)21-22(26)19-10-7-17(24)13-20(19)25-23(21)27/h2-10,12-13H,11H2,1H3,(H2,25,26,27)
INCHIAUX=ITPRBCDKYPSWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212905
SCANS=1422
55.054253	80.0
98.490486	11.0
101.335091	11.0
119.0868	123.0
394.086639	11.0
413.284027	111.0
414.085815	68.0
499.326965	58.0
705.412354	12.0
880.327271	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212906
PEPMASS=392.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLI001571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C23H18ClNO3/c1-28-18-8-5-14(6-9-18)11-15-3-2-4-16(12-15)21-22(26)19-10-7-17(24)13-20(19)25-23(21)27/h2-10,12-13H,11H2,1H3,(H2,25,26,27)
INCHIAUX=ITPRBCDKYPSWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212906
SCANS=1423
51.024132	118.0
56.732136	122.0
77.039726	421.591034
77.043419	166.408951
77.048141	14.0
78.046333	542.0
79.018211	117.0
81.032944	125.0
91.053635	631.0
93.866852	23.0
102.045204	233.0
105.033089	99.0
106.039902	118.0
120.777557	45.0
121.0644	8331.470703
121.080475	186.0
121.097084	39.0
121.119553	12.0
121.813675	67.0
123.242737	27.0
126.009468	109.0
131.001541	87.0
131.051651	224.0
131.708954	36.0
138.008286	50.0
154.000519	132.0
154.006363	132.0
192.10321	80.0
193.089539	114.0
221.082474	454.379639
226.656403	101.0
228.056	250.0
238.041641	111.0
243.027771	39.0
256.052032	450.0
266.037048	78.0
284.033081	70.0
284.048248	5189.0
285.541199	38.0
286.061615	61.0
286.072235	43.0
286.290131	31.0
287.122498	30.0
376.06424	41.0
392.111053	553.0
392.202576	120.0
394.133423	86.0
792.562744	11.0
796.937317	11.0
995.164124	11.0
1147.559204	52.0
1150.588501	11.0
1247.03894	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212907
PEPMASS=489.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212907
SCANS=1424
55.054573	174.323044
57.033722	5690.290527
77.037941	91.039925
79.055054	172.691467
81.06971	201.419235
91.054276	476.215363
93.068886	290.7677
105.069786	519.735962
107.087318	336.041046
115.03952	304.690552
117.07003	381.736755
119.086281	468.806732
121.064438	2040.034546
123.081337	79.990021
129.069992	296.294922
131.086945	214.794006
133.06221	130.856628
135.0802	793.997009
135.087891	177.202362
145.065201	342.381134
147.080002	2416.286377
151.075378	95.704178
154.078491	103.843918
157.065094	151.993652
157.098129	250.880661
158.073318	153.584396
159.115295	112.106171
161.09668	146.385666
165.091797	138.325775
171.081512	951.053467
173.096146	637.19696
177.090088	80.823959
181.103745	70.421959
185.097855	127.332123
198.103043	41.156082
199.114563	154.770416
206.10318	65.813972
209.097824	93.382034
211.113434	182.687836
221.095825	344.739563
223.111465	1043.272095
225.130539	118.744102
239.141098	49.903809
247.112305	279.755646
249.162643	125.255898
251.141327	393.165161
259.110718	74.863884
261.127991	285.283112
263.143738	539.484558
265.159973	632.132812
266.166412	1712.805908
266.176422	94.312164
275.144104	105.980034
279.173523	593.833862
289.149017	124.759758
289.1586	1285.27417
305.187378	74.627953
307.165588	209.555344
307.17569	285.643372
325.180023	445.576233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212908
PEPMASS=471.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212908
SCANS=1425
137.919739	11.0
180.249588	11.0
244.528534	11.0
311.432526	11.0
401.592468	11.0
932.928101	11.0
971.876526	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212909
PEPMASS=493.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212909
SCANS=1426
37.261898	114.0
43.017601	88.0
115.054672	474.0
117.069664	4769.114746
117.084839	125.0
117.721298	32.0
117.959991	22.0
125.514542	11.0
157.08754	52.0
183.105347	79.0
286.138672	43.0
289.316956	45.0
301.076324	110.0
350.056549	11.0
368.199066	11.0
399.134949	59.0
427.699005	11.0
434.295166	87.0
440.89563	64.0
718.571411	11.0
902.629639	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212910
PEPMASS=515.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212910
SCANS=1427
23.179272	11.0
28.794773	11.0
51.005058	11.0
56.852863	20.0
82.947113	115.0
99.041473	95.0
117.070038	1413.0
117.078041	79.0
117.084839	11.0
160.971451	125.0
167.608337	11.0
178.415558	11.0
263.078827	104.0
276.085052	95.0
277.059021	216.0
375.120667	66.0
382.109772	74.0
397.101135	90.0
471.184753	84.0
597.955078	11.0
634.680786	12.0
667.524902	11.0
690.095764	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212911
PEPMASS=549.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212911
SCANS=1428
69.070076	3062.819824
133.041855	304.410736
149.036636	1633.478882
151.05188	17538.025391
169.064484	55.720882
194.998703	243.060471
213.007431	5843.769531
231.018341	24577.148438
231.240555	20.8962
232.134644	39.688602
233.928024	10.824683
263.178192	85.256645
287.080536	6458.873535
287.098297	203.077225
307.049103	874.864929
325.06131	2522.777832
343.142914	2162.598389
343.155457	207.405716
361.1521	70.762978
381.123138	1952.776978
399.206238	872.094604
437.185608	998.72229
455.269135	282.468323
494.249268	199.541473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212912
PEPMASS=571.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212912
SCANS=1429
24.869534	99.0
27.557653	11.0
45.042393	122.0
69.070229	129.0
81.031532	109.0
85.101578	244.0
89.059784	362.0
103.038651	93.0
109.102272	93.0
133.084869	209.0
135.649368	12.0
151.052216	82.0
175.04982	70.0
184.935501	15.0
208.973999	138.0
212.96843	143.0
215.080002	112.0
234.990982	153.0
238.417389	11.0
256.119965	32.0
257.128876	95.0
271.143799	151.0
295.369781	11.0
309.061707	85.0
329.03067	3738.379395
329.044922	109.0
329.056305	113.0
329.090515	52.0
330.039093	163.0
330.222595	12.0
330.659424	50.0
330.787964	11.0
332.698853	51.0
337.595428	110.0
342.649872	26.0
343.150116	93.0
347.045166	68.0
357.135651	71.0
385.093842	3611.588379
387.785889	21.0
403.104156	218.0
403.350647	14.0
406.238831	56.0
421.195221	97.0
423.189575	101.0
437.186798	28.0
441.157684	587.137451
450.231232	80.0
459.169769	920.0
460.796753	11.0
515.22937	3378.504883
515.257935	221.0
515.323364	103.0
516.475586	56.0
516.639771	31.0
516.743347	24.0
516.779053	21.0
517.068298	32.0
517.161133	25.0
517.218262	71.0
518.251099	30.0
518.483521	42.0
518.583618	27.0
571.121582	37.0
571.292419	8124.748047
571.334961	55.447369
571.444458	25.0
573.0224	20.0
573.082581	39.0
573.24353	44.172413
573.307251	141.0
573.819763	28.0
574.169678	11.0
574.267578	42.0
574.361633	50.0
574.862366	15.0
575.208862	49.0
575.412292	13.0
575.52533	36.0
585.044312	12.0
712.404175	11.0
880.033691	120.0
905.477234	68.0
962.654297	11.0
1043.418579	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212913
PEPMASS=377.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Entinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212913
SCANS=1430
55.053436	61.361168
65.038643	106.366898
78.046593	192.457748
79.041885	77.209496
92.049934	1077.016235
93.056717	1496.34314
93.06501	106.608994
93.071281	89.247078
104.049316	406.602264
104.059875	61.650169
105.056763	1978.920654
105.071609	71.014992
110.059631	370.138489
110.078369	40.367092
133.049988	147.646271
134.061325	173.706833
149.047211	3479.741455
149.053635	206.236435
177.041855	1368.259277
178.059799	34.41293
222.106598	32.138691
225.103027	128.545258
250.09906	387.650452
269.091675	1433.132202
269.101013	30.320179
298.131226	38.115166
315.157745	83.733665
359.150604	1111.824463
378.237457	91.108154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212914
PEPMASS=273.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=75611-78-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O
INCHI=InChI=1S/C16H20N2O2/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3
INCHIAUX=UCEHSLHTSICLRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212914
SCANS=1431
28.128489	101.0
28.173487	131.0
36.016392	117.0
37.984257	115.0
40.834225	76.0
41.038597	235.0
42.925823	130.0
42.989647	142.0
43.017815	5436.525879
43.444981	85.0
43.569294	46.0
43.767529	36.0
54.03339	63.0
56.160896	75.0
57.39642	38.0
57.551208	15.0
58.975403	128.0
59.039349	160.0
59.048946	11850.533203
59.056408	164.0
59.84581	32.0
60.160912	24.0
60.359642	35.0
61.526878	129.0
67.018021	115.0
70.064407	90.0
71.769241	117.0
72.020943	14.0
72.026268	27.0
72.036934	96.0
72.055595	175.0
72.067596	163.0
72.080681	34263.578125
72.089157	192.0
72.095604	113.0
72.15963	60.0
72.687584	50.0
73.034813	26.0
73.078003	348.0
74.875732	115.0
75.022583	110.0
77.0382	2194.0
77.059097	25.0
78.345253	51.0
79.05394	1252.0
79.060036	164.0
79.543961	35.0
79.650459	24.0
79.796303	27.0
81.816612	88.0
86.549965	141.0
89.038231	608.0
91.040359	219.0
91.054665	403.0
103.053894	651.0
104.04895	2008.0
105.069031	1331.453613
106.009132	31.0
109.064499	108.0
115.054169	630.69104
115.069473	99.0
116.048599	870.964661
116.897934	43.0
117.03318	286.0
117.057243	1034.848633
117.067802	97.0
117.086494	26.0
118.01796	16.0
119.033638	104.0
119.792236	38.0
120.046783	121.0
121.046936	134.0
127.287361	121.0
128.050446	74.0
130.065689	224.0
132.031799	66.0
132.044022	6482.517578
132.07692	70.0
132.082336	215.0
132.116638	32.0
132.776382	52.0
132.801712	69.0
133.026245	35.0
133.040741	124.0
135.046402	113.0
140.050934	122.0
142.064392	407.0
144.045181	3624.230225
144.883621	35.0
144.953583	22.0
145.038681	105.0
156.044922	238.0
159.068268	90.0
160.018509	127.0
160.040375	219.0
160.075821	21985.0
160.086212	152.0
160.261703	22.0
160.503647	24.0
161.434219	26.0
161.534012	30.0
162.161407	25.0
168.043884	100.0
172.076645	356.0
184.078049	82.0
184.088699	30.0
202.084427	94.0
301.824036	90.0
974.332764	107.0
1049.94458	63.0
1144.524902	104.0
1189.164917	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212915
PEPMASS=382.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT7519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1
INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212915
SCANS=1432
33.409199	11.0
43.932896	11.0
46.028946	115.0
54.023003	90.0
54.634239	11.0
55.052963	115.0
55.801308	35.0
59.817867	20.0
64.497658	11.0
77.038422	96.0
79.054451	97.0
81.072472	12.0
84.080788	453.0
93.071175	57.0
95.071266	88.0
97.105011	11.0
101.058563	92.0
101.109093	100.0
105.068459	193.0
110.88118	78.0
111.069801	132.0
112.737877	20.0
120.086365	57.0
122.023483	99.0
123.012665	65.0
123.082352	88.0
123.612633	25.0
136.014587	195.0
147.023926	102.0
148.970917	128.0
158.049759	106.0
159.022705	82.0
159.115814	50.0
172.95491	285.0
173.590134	11.0
174.952332	78.0
179.104477	108.0
192.495438	11.0
207.571182	11.0
246.116013	235.0
248.135208	115.0
253.142944	98.0
263.02063	100.0
263.969025	11.0
264.860352	45.0
281.983215	191.0
291.217285	11.0
309.203094	76.0
313.17337	96.0
337.743286	11.0
368.115448	11.0
375.127533	11.0
382.709534	11.0
384.096497	90.0
451.339417	11.0
534.63739	11.0
545.000732	11.0
590.498169	11.0
636.72522	11.0
647.774475	11.0
658.822021	11.0
682.46051	11.0
689.569031	11.0
717.764709	11.0
728.187073	11.0
747.899292	11.0
807.919006	11.0
812.729675	11.0
841.219116	11.0
913.137085	11.0
946.990112	11.0
985.557312	11.0
1025.336792	11.0
1118.553101	12.0
1148.289917	11.0
1166.327759	11.0
1171.095703	21.0
1203.391968	11.0
1204.569092	11.0
1207.296143	11.0
1231.184692	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212916
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levallorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1
INCHI=InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2
INCHIAUX=OZYUPQUCAUTOBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212916
SCANS=1433
38.015835	78.339828
39.023018	527.599792
41.039131	1484.086792
42.034225	99.708267
43.054302	179.306839
44.049568	368.877991
55.054218	993.198181
65.038643	170.655792
67.054535	1051.169312
69.069771	968.40863
70.065048	3986.858398
77.038399	653.619873
79.054382	1253.325562
81.069328	1177.799805
82.063988	110.153419
83.085655	113.763908
84.080788	438.823944
91.053673	1191.299072
93.06974	154.034576
95.084923	855.372437
103.054825	244.327896
105.069778	3379.06665
107.048592	5427.662109
115.054214	837.934326
116.062874	172.088638
117.069786	1756.199341
117.076469	166.693512
119.086334	607.264465
121.064651	1796.848633
127.053658	1518.346436
129.069366	2741.334961
131.048599	1419.161011
131.085968	546.772095
133.052292	73.750397
133.064407	14844.118164
133.073914	202.458664
134.096466	76.569954
136.11174	1177.305298
141.070923	652.571472
143.085648	509.958374
144.057007	1126.757568
145.064926	7735.758301
146.06015	668.536194
147.080704	830.974487
152.0616	99.347374
155.062469	130.702301
155.084244	79.819557
156.979874	26.424084
157.064606	29599.050781
157.078873	220.163757
157.67952	25.76391
159.080551	4711.679199
165.069611	202.224152
166.079376	374.803345
170.07193	316.785889
171.080002	718.825256
171.116623	784.847778
172.075165	208.649826
173.093857	217.215027
181.063797	120.278221
181.100433	403.971375
185.095169	1238.294556
197.094803	92.735298
198.102722	345.721771
199.049652	64.061607
199.111572	21459.621094
199.145798	14.291733
201.127701	13810.469727
201.622513	34.103737
202.148315	86.681236
209.107086	152.515884
214.123276	393.8078
225.126312	107.398636
227.143219	544.756836
242.154984	3262.29541
284.200867	41157.214844
284.22168	346.905029
285.030701	24.673689
285.166565	30.708267
285.480377	48.347378
286.138123	50.763912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212917
PEPMASS=324.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMEFLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2
INCHI=InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
INCHIAUX=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212917
SCANS=1434
51.022751	1288.222412
77.038422	12116.235352
77.047775	230.836609
79.054436	1525.527588
105.033302	54079.085938
105.04538	780.289368
107.048157	369.429138
109.028419	128.73819
120.019966	432.373016
133.009933	35.202755
133.017578	112.640747
133.028137	36282.585938
134.044754	105.650589
135.045105	219.089569
162.977295	15.271653
163.007675	49.320866
163.03894	65659.695312
163.663742	11.0
163.867035	11.0
164.084244	27.504921
164.214325	27.55315
178.078049	337.816925
181.049469	529.112183
193.101486	584.664368
203.085907	96.291336
220.082458	43.008858
221.096558	1414.035278
234.068237	221.583664
248.083969	2975.818604
251.107849	1081.946899
279.10199	19169.287109
281.079315	10.213583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212918
PEPMASS=484.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecastolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)
INCHIAUX=CGUIWXDBHIFQJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212918
SCANS=1435
43.054546	48.190254
44.049534	241.584274
57.033756	55.781452
70.065437	232.783676
77.038612	126.653763
79.054291	556.550842
79.060036	13.280905
86.059929	313.134491
88.074669	142.047424
90.045845	107.991707
94.501465	42.570175
103.053329	569.332703
105.069687	3145.645752
107.049103	329.251495
109.063225	115.023788
118.041794	318.470367
120.056641	454.435028
121.064392	510.455261
131.048386	108.014114
131.07312	51.706398
133.064514	1985.957764
135.043625	1216.064575
136.083267	23.342321
149.060272	180.965317
149.071213	16.639021
149.083191	31.175566
150.067307	6523.378418
150.074814	128.68692
150.802231	21.833027
151.075409	89.811256
152.082413	81.986855
153.090149	85.393967
160.064682	95.029099
162.090744	97.418541
165.090866	18651.607422
165.100815	96.206055
165.106842	36.415459
165.676849	10.656518
167.056854	16.896963
179.09761	45.128914
180.102997	165.695602
194.117081	404.860931
215.083481	34.443218
220.131561	38.208271
227.123535	14.779049
237.924683	69.929832
238.143433	175.240036
289.110474	64.886543
289.119812	387.139984
332.152832	91.799324
332.163208	408.243103
396.187561	60.175438
484.235413	19.276152
484.244781	1841.074585
484.269348	51.926189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212919
PEPMASS=558.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212919
SCANS=1436
67.054169	180.16008
69.067871	19.502661
81.069649	65.12645
82.065674	28.126575
84.080544	206.633301
94.065147	56.424931
96.080597	424.838562
98.095512	22.783697
105.068459	34.966713
110.095825	223.438324
121.043015	35.582382
122.095955	60.90744
123.091759	336.43161
126.093132	23.301138
127.034004	26.227333
135.092072	52.809849
136.099594	171.356064
141.052307	25.761074
142.04483	39.029575
151.033997	26.764141
153.049927	50.21521
156.061462	148.762924
168.062347	128.470856
222.108032	364.595215
222.135956	16.762032
234.109589	159.615448
251.135437	6070.039551
251.149811	43.758755
251.159973	37.7649
251.279709	13.031304
252.130432	14.721707
252.28418	15.80518
256.951385	11.546588
263.111572	26.440077
263.11734	37.317654
263.135345	6172.530273
263.156342	15.151306
264.146729	24.753454
264.152985	40.635815
279.130463	331.732819
307.113831	30.33519
307.126221	1756.026123
375.179871	77.658676
447.166748	15.684861
530.235352	105.874619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212920
PEPMASS=416.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p38 MAPK-IN-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26)
INCHIAUX=IGGNAIYXGIUMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212920
SCANS=1437
70.029686	63.753574
70.064407	28.758558
79.05365	80.176613
84.079948	92.629631
109.066139	29.267473
109.104408	13.003285
115.055389	60.729179
120.056694	42.22839
157.059158	21.703543
186.058212	47.406643
186.099182	111.655312
186.105988	93.891991
225.953186	33.925861
285.056763	41.807003
286.06073	53.079365
287.068237	20.800291
287.072418	17.508005
289.048309	27.579813
297.064209	29.015305
301.066193	199.479568
305.068817	36.982643
312.058197	80.836769
314.086212	608.651917
316.082886	196.449112
321.087769	33.298767
322.094055	50.009098
323.082855	23.154688
324.069885	81.142746
326.064789	18.078779
327.081055	322.68692
328.066223	42.561638
329.088593	66.0961
329.097107	676.783569
331.112366	40.095413
339.080994	42.241459
339.125305	29.248367
341.096893	2019.833008
342.096069	91.004974
343.108429	21.984526
356.107819	98.590393
358.123932	546.949829
368.111206	52.388706
370.123901	90.90995
372.088013	45.644115
372.095062	127.709763
396.124329	85.993378
398.119873	408.416656
399.126434	35.22929
416.128632	1761.946289
416.147552	35.956562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212921
PEPMASS=319.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenolphthalein [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12
INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212921
SCANS=1438
77.0382	318.651398
105.033691	315.598389
107.906235	10.512396
111.043312	31.622118
115.054962	314.925323
121.028526	83.558357
121.039062	45.357357
121.100456	26.661825
141.07016	715.702332
151.05278	33.021755
151.055756	36.075523
152.061539	183.417358
153.072769	60.222149
154.566345	12.691844
168.056107	28.711184
169.064713	130.351883
197.059738	480.128052
225.054703	2480.596191
226.077179	25.179495
257.226257	22.267307
284.079468	25.055756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212922
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLI001571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C23H18ClNO3/c1-28-18-8-5-14(6-9-18)11-15-3-2-4-16(12-15)21-22(26)19-10-7-17(24)13-20(19)25-23(21)27/h2-10,12-13H,11H2,1H3,(H2,25,26,27)
INCHIAUX=ITPRBCDKYPSWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212922
SCANS=1439
77.03833	2088.767334
91.053925	1584.734131
93.070229	166.804474
95.051094	142.37384
103.054253	799.778381
121.064545	20497.035156
121.077507	54.960445
131.048843	557.578796
179.987366	76.535568
192.078613	79.770653
193.090714	404.678009
204.080353	197.223602
213.044281	96.858376
220.075363	390.515472
221.082748	509.526215
228.05896	232.70813
238.041275	531.309509
256.052307	831.456604
258.050598	166.900803
266.039551	278.158844
284.036499	151.235092
284.047424	11163.855469
284.066772	107.350075
392.105377	918.031006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212923
PEPMASS=555.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9959714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(-c2nc(N3CCC(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)CC3)no2)c1
INCHI=InChI=1S/C27H24Cl2N4O5/c28-20-5-2-6-21(29)22(20)23-19(24(37-31-23)15-7-8-15)14-36-18-9-11-33(12-10-18)27-30-25(38-32-27)16-3-1-4-17(13-16)26(34)35/h1-6,13,15,18H,7-12,14H2,(H,34,35)
INCHIAUX=POKKSEKKXKAASQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212923
SCANS=1440
37.00811	72.272865
38.015236	93.079971
39.023102	338.193298
41.038765	855.897461
55.017559	126.749741
55.053284	37.213593
67.053749	317.757782
69.033417	16211.361328
69.039467	166.662369
69.04554	41.194256
80.012329	46.822418
81.071167	138.896713
95.049156	85.728035
97.06588	81.356415
109.063881	78.618584
167.073227	126.031113
171.970322	219.846558
173.970108	119.294998
177.033386	100.323654
197.986954	2340.642334
199.984238	1589.001099
202.043732	226.120361
211.964798	201.042358
212.002655	10192.15332
213.024551	10.807977
213.125961	16.913671
214.000122	4959.984375
214.017639	88.214607
214.176605	11.965946
224.004715	153.933807
226.000671	44.881653
231.044388	942.608276
238.018936	437.828064
240.007568	73.278938
240.017456	401.16153
266.012909	5249.973145
266.033966	70.062759
268.011475	1970.887939
272.108704	57.554806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212924
PEPMASS=559.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KGA-2727 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1
INCHI=InChI=1S/C26H40N4O8/c1-14(2)21-18(25(30-29-21)38-26-24(35)23(34)22(33)19(13-31)37-26)12-16-5-6-17(11-15(16)3)36-10-4-8-28-9-7-20(27)32/h5-6,11,14,19,22-24,26,28,31,33-35H,4,7-10,12-13H2,1-3H3,(H2,27,32)(H,29,30)
INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212924
SCANS=1441
38.518509	11.0
40.849277	11.0
45.254372	20.0
49.800705	11.0
55.834164	11.0
69.217712	11.0
75.670151	11.0
95.698639	11.0
107.56234	11.0
117.360275	11.0
127.067734	11.0
229.110596	11.0
235.323654	11.0
242.176788	11.0
249.257217	12.0
253.810593	11.0
270.12619	75.0
293.591431	11.0
367.163849	11.0
395.847961	11.0
397.224152	1906.631714
398.075989	12.0
399.481079	13.0
399.556427	11.0
413.540436	11.0
439.236115	79.0
440.128601	44.0
440.939545	25.0
465.557098	11.0
468.013824	11.0
488.240479	79.0
500.241058	42.0
508.526611	11.0
559.27301	624.369141
561.276794	122.0
564.905396	11.0
629.43811	11.0
668.873901	11.0
714.335205	11.0
728.204041	11.0
751.597778	11.0
757.534241	11.0
761.880554	11.0
762.452881	11.0
796.86792	11.0
840.909424	11.0
865.84967	11.0
910.803528	11.0
980.888611	11.0
1023.125122	11.0
1056.387085	11.0
1244.091797	11.0
1247.46228	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212925
PEPMASS=537.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KGA-2727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCCC(N)=O)c1
INCHI=InChI=1S/C26H40N4O8/c1-14(2)21-18(25(30-29-21)38-26-24(35)23(34)22(33)19(13-31)37-26)12-16-5-6-17(11-15(16)3)36-10-4-8-28-9-7-20(27)32/h5-6,11,14,19,22-24,26,28,31,33-35H,4,7-10,12-13H2,1-3H3,(H2,27,32)(H,29,30)
INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212925
SCANS=1442
44.049541	11761.448242
58.064304	161.455246
60.043873	1157.577393
70.065285	2127.745605
84.043983	225.574127
85.02816	156.912354
86.05941	389.618652
89.071503	94.411652
97.027641	99.955475
97.039467	597.032776
98.060196	113.500237
101.071045	178.645676
110.060722	55.808151
111.090073	172.059204
112.075157	914.461853
124.061569	1223.581665
129.102051	3825.856934
139.068192	86.206062
139.086227	36180.484375
139.099899	358.142151
139.845947	37.985313
139.974747	19.073425
140.314392	30.779253
166.121521	295.104218
178.122849	10705.661133
178.137527	114.353851
188.092316	85.823311
219.150177	80.83799
220.132736	595.268555
229.119125	287.147797
237.159897	9342.880859
249.159119	148.983902
250.161514	253.749405
273.160004	9045.529297
304.202332	748.805176
316.163727	27.587875
316.202576	14400.644531
358.213715	272.52652
375.239685	26834.115234
376.162537	10.338228
417.250153	170.353851
483.255707	125.841423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212926
PEPMASS=374.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212926
SCANS=1443
54.034962	324.658173
56.013103	859.366638
59.028652	171.257004
66.032913	66.152817
71.029114	167.245804
78.033287	594.634277
78.042274	35.474281
81.007759	99.920418
87.024025	69.594536
88.018433	451.168793
93.044815	59.180305
97.045296	165.020782
98.039314	634.855652
99.034729	118.726196
100.018776	354.284729
109.044449	7604.774414
109.051811	192.267365
114.035667	47.348602
116.049202	804.536194
122.039421	663.777588
122.048584	72.648232
135.048096	321.88324
136.055298	4693.842773
136.071594	160.534027
141.045395	2334.918701
142.075867	19.819546
165.065598	57.323685
166.07402	97.893341
175.053986	175.483185
183.059509	548.666199
194.052948	137.36908
195.05986	926.328186
203.066147	1454.546753
212.086929	259.838593
214.058395	557.475464
215.065994	2520.870605
221.088776	744.907227
232.092941	24350.248047
232.11319	79.27961
234.247269	14.397608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212927
PEPMASS=394.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212927
SCANS=1444
22.117798	11.0
35.247631	130.0
50.747269	91.0
57.469025	108.0
59.060947	594.0
61.251228	84.0
73.006622	89.0
77.038422	91.0
87.055	4174.0
87.808174	24.0
88.052658	134.0
89.039452	282.0
90.217529	11.0
90.707504	47.0
91.056366	125.0
93.652397	103.0
97.066383	131.0
98.998779	172.0
100.995415	85.0
105.0588	252.0
109.792336	100.0
110.999802	565.0
113.016541	116.0
115.049889	674.0
125.014511	1940.0
126.652016	117.0
132.042633	150.0
133.051971	790.0
138.993561	1404.0
139.703568	23.0
140.025528	1248.0
141.536224	11.0
142.02359	158.0
146.999176	11.0
150.011612	393.0
152.005997	167.0
153.02179	27.0
159.208939	11.0
165.066345	171.0
168.021423	2389.555664
169.002167	25.0
169.059341	30.0
169.159409	55.0
170.018448	122.0
180.017868	71.0
192.077271	91.0
211.095612	51.0
213.034714	1069.0
215.031876	74.0
226.042664	297.456512
227.050812	1549.004639
228.269791	41.0
228.602127	24.0
229.042068	256.384094
244.054077	1964.002441
244.069992	143.0
245.687012	25.0
246.044098	103.0
246.056427	94.0
261.773987	14.0
262.018646	5943.0
262.032806	211.0
262.203613	25.0
262.936584	22.0
263.347687	98.0
264.016998	1621.050781
265.666107	12.0
267.016937	103.0
280.030823	4334.988281
280.04541	80.0
280.88974	13.0
282.021393	309.701599
314.756836	11.0
335.170654	86.0
337.056671	124.0
364.556244	11.0
377.046417	104.0
377.150116	89.0
379.643127	11.0
487.761688	11.0
571.25415	11.0
727.780273	11.0
835.017151	11.0
895.397949	11.0
937.790771	11.0
1109.149414	11.0
1110.232422	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212928
PEPMASS=416.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212928
SCANS=1445
43.016422	120.0
56.909599	11.0
61.25	11.0
65.039909	96.0
88.076241	73.0
118.075981	144.0
137.059631	110.0
151.110199	11.0
203.589813	11.0
208.912918	11.0
270.314667	11.0
285.074768	11.0
318.145905	99.0
326.568756	11.0
416.048248	59.0
416.061066	69.0
418.207031	33.0
537.06604	11.0
669.458984	11.0
691.203186	11.0
819.261963	11.0
985.833435	11.0
1032.208008	11.0
1112.195679	11.0
1124.886353	11.0
1222.646484	11.0
1298.249023	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212929
PEPMASS=463.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212929
SCANS=1446
300.123901	112.985886
301.134125	858.426086
463.184875	632.325684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212930
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212930
SCANS=1447
39.023129	55.718544
41.038654	107.353523
42.033592	62.496521
43.018326	28.482433
43.055344	149.202927
53.000378	16.543102
54.046455	106.097244
55.01638	18.16478
56.04969	75.39035
57.045036	285.60434
61.028709	86.068665
68.050072	149.679123
69.032494	70.768158
81.070839	27.666426
82.028061	124.800323
83.060555	306.487762
85.028336	140.216461
97.02755	131.414124
99.043854	45.427227
109.064209	12.569044
111.02153	69.602654
111.055099	39218.804688
111.067459	446.904205
111.170296	10.47955
111.361305	30.442097
111.367935	23.220755
111.592155	13.571058
111.650146	20.049837
111.754807	14.991137
111.846901	25.723747
111.972771	21.824001
112.05159	340.493958
112.076797	31.44466
112.370033	16.849144
123.042969	13.890045
125.059967	17.166092
139.05542	818.256958
153.102112	14983.71875
153.117004	36.96217
155.164871	17.577877
223.135757	12.415444
237.104279	554.131775
279.140961	31.055004
279.150787	14830.71875
279.174622	94.369797
337.166229	31.902603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212931
PEPMASS=362.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bezafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212931
SCANS=1448
41.038994	32.759354
44.01413	41.136955
55.017643	50.296902
59.04911	192.298172
69.033699	119.554863
75.022575	61.27478
77.03833	655.55304
87.043617	94.282379
91.053627	536.145996
93.069458	508.14502
94.134102	10.933772
95.048294	15.873101
97.064209	53.364132
103.053879	1028.358521
105.043648	84.800674
110.999054	908.104675
119.085579	64.080482
121.064346	5038.639648
122.085403	20.49369
129.007858	51.87785
133.064133	81.987503
134.977051	17.67379
138.994141	5384.500488
139.005249	449.169708
139.536102	25.985622
140.991745	568.555481
161.096161	366.147766
207.101837	61.636826
276.078033	210.336273
316.111359	327.042267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212932
PEPMASS=384.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bezafibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212932
SCANS=1449
95.086136	60.614922
99.044113	59.230114
298.059784	206.211945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212933
PEPMASS=492.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2881835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
INCHI=InChI=1S/C33H33NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)
INCHIAUX=FHRWHNJJQGSCQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212933
SCANS=1450
56.049278	604.866211
78.046135	186.731293
91.05468	409.812073
93.068474	103.725189
103.053276	315.479584
104.061523	3082.54541
107.049278	32.940495
115.054291	195.130554
121.065018	989.481628
127.055145	59.936657
128.061859	204.311874
131.050644	109.574226
131.084717	1049.907104
133.065033	108.345757
141.070908	59.431759
143.086746	296.634827
145.066025	235.906265
155.084564	260.889252
157.064407	188.495193
167.088333	78.517021
175.071182	84.445496
184.113159	446.195435
187.074173	71.070656
195.082184	128.094589
196.087494	154.037354
203.069382	184.014893
205.095703	47.894371
207.118851	48.832798
225.0923	50.40601
234.105392	127.440331
246.103867	69.749016
247.112213	753.829285
261.128632	96.402184
265.12085	362.419373
267.099884	143.288208
279.139984	66.627281
288.173676	349.717255
307.130219	96.106239
308.134827	233.863281
492.236206	109.717644
492.255676	870.686768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212934
PEPMASS=444.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212934
SCANS=1451
43.018261	52.922062
44.049572	493.060516
65.038132	540.735535
67.054253	93.443405
83.085602	59.32711
90.054665	461.085175
90.996574	40.275261
91.041374	76.479774
91.054001	41714.792969
91.065384	176.936295
91.292336	33.487331
91.330833	31.605349
91.336838	33.061592
91.554764	20.079954
91.927841	55.484436
92.067505	140.581223
92.120392	15.438203
95.083839	60.571445
103.054276	540.359619
105.068451	91.265572
115.052948	149.107056
123.082207	43.817551
131.049362	1150.138672
135.044128	554.953491
137.042145	84.886902
161.059341	624.494141
167.085144	349.069946
173.059784	81.408508
189.054443	2025.109741
201.055145	1102.623657
207.047256	102.522736
221.023834	186.645264
221.093277	86.447952
223.041946	1880.287964
225.090561	161.760834
235.042969	1043.291626
235.076614	131.1716
236.078796	57.878029
237.090225	307.893433
251.105865	163.409943
261.087738	113.34742
279.101501	1440.908813
313.090668	1954.339966
314.08075	114.325027
315.083496	112.467705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212935
PEPMASS=466.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212935
SCANS=1452
23.474606	10.388898
165.088074	97.833305
335.183868	62.888351
466.132568	3735.682129
467.259796	55.389366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212936
PEPMASS=511.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212936
SCANS=1453
21.478388	11.0
78.049416	11.0
87.999603	11.0
96.993599	11.0
171.848007	11.0
300.782593	11.0
385.159149	11.0
390.59079	11.0
421.199097	346.0
439.209747	57.0
474.478088	11.0
478.042725	11.0
498.111053	20.0
747.950806	12.0
815.023682	11.0
872.183411	11.0
1024.270752	11.0
1039.162964	11.0
1079.029175	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212937
PEPMASS=489.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212937
SCANS=1454
57.033443	7798.993652
77.037712	102.247147
81.070107	404.616272
91.053391	276.251038
93.070488	633.967102
95.08532	182.424149
97.064194	205.853363
105.069504	587.914368
107.085297	489.427673
115.038208	658.726379
117.070274	467.73645
119.085403	663.841553
121.064194	3225.485352
121.076332	70.836906
129.069931	116.092819
131.08461	188.126373
131.0914	99.042236
132.057831	168.083374
135.07962	682.556946
139.073669	205.653488
143.08403	218.94136
145.064789	381.327332
145.099533	281.992889
147.080017	3123.062256
151.074036	211.8927
157.100143	327.234222
159.078125	98.259766
160.084457	242.36853
165.090546	113.216721
171.080276	1679.981689
171.11792	105.379211
173.095901	1250.75354
183.091705	96.815453
186.101486	71.07
194.10881	55.471458
197.095779	293.275818
199.113251	145.232574
205.105316	96.041283
208.088516	87.398422
209.092316	107.647652
210.101212	134.906052
211.112701	132.702133
221.096359	85.936874
223.112488	1281.81311
226.13443	75.952309
231.078445	72.310349
236.116226	116.319649
237.128769	213.582504
247.112259	147.636215
247.149643	144.350159
248.119812	165.059326
251.143448	447.044189
259.111328	126.088364
260.118347	239.182404
263.146393	277.82077
265.157501	1160.366333
266.16629	1257.258545
274.13446	320.316437
276.152496	112.273994
279.134521	108.898361
279.177063	271.908875
289.157806	1444.067261
292.149048	122.898026
305.152496	94.361839
307.167206	848.131653
325.181915	325.132172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212938
PEPMASS=515.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212938
SCANS=1455
37.611534	11.0
38.963299	120.0
43.017452	105.0
45.068604	11.0
48.387733	11.0
59.057446	115.0
69.068825	131.0
76.426186	11.0
99.080513	109.0
111.759438	43.0
111.923874	92.0
115.05262	119.0
116.970955	90.0
117.070763	1797.0
121.103958	94.0
122.065117	67.0
123.082344	121.0
144.670059	11.0
221.426071	11.0
240.108551	79.0
260.142578	106.0
266.424377	11.0
268.180786	11.0
268.74176	35.0
276.088104	99.0
277.061005	146.0
278.137878	93.0
319.104675	126.0
337.113861	340.0
374.16687	11.0
381.104248	147.0
382.586609	11.0
393.218079	67.0
425.105408	11.0
438.643799	11.0
457.227661	23.0
476.272461	11.0
515.292419	78.0
569.843567	11.0
612.919434	11.0
655.247009	11.0
662.228821	11.0
696.299744	11.0
873.055603	11.0
890.141968	20.0
1297.95459	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212939
PEPMASS=493.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212939
SCANS=1456
22.39937	11.0
81.143188	11.0
82.071098	104.0
91.012901	13.0
91.053856	786.075134
92.432846	11.0
95.04982	133.0
106.582344	77.0
115.010506	156.0
115.053558	1833.121704
116.344994	12.0
117.069618	17456.552734
117.082695	216.0
117.168076	38.0
117.574745	54.0
117.665024	25.0
117.676949	13.0
117.74852	13.0
117.85762	35.0
117.867851	13.0
118.173271	33.0
118.679184	43.0
118.716072	64.0
118.918846	32.0
119.028488	39.0
119.343987	36.0
131.854996	48.0
142.584518	11.0
145.093521	11.0
152.069336	168.0
168.082565	62.0
193.084229	110.0
208.72226	11.0
210.092087	255.0
210.109451	88.0
210.112976	109.0
216.09491	133.0
250.110916	111.0
263.125061	40.0
267.078491	108.0
271.097656	24.0
275.159821	101.0
286.140961	209.0
299.071686	78.0
301.085022	86.0
302.083282	72.0
317.073822	80.0
319.152374	90.0
319.177643	109.0
319.975006	38.0
329.333344	11.0
346.867371	11.0
348.25528	31.0
359.217072	46.0
361.241119	54.0
375.12088	458.0
377.928284	48.0
397.14267	89.0
399.137299	169.0
400.332214	52.0
401.159088	112.0
413.265778	106.0
415.158081	57.0
417.13858	101.0
417.150177	133.0
429.263733	77.0
431.270569	65.0
431.28363	83.0
433.25592	82.0
435.27536	46.0
457.160492	63.0
475.172821	119.0
475.190735	365.0
476.210754	101.0
554.397949	11.0
744.467041	11.0
817.734192	11.0
1139.153931	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212940
PEPMASS=549.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212940
SCANS=1457
69.069847	3161.937988
95.048294	99.552216
113.014862	85.4179
133.040421	499.699921
149.036026	1129.545166
151.051773	17353.730469
169.064484	106.788902
194.995285	194.057541
213.007812	5506.388672
230.949524	12.876331
231.018097	26438.582031
231.035339	96.364647
287.081177	7412.045898
287.09494	151.11731
307.049377	933.306274
325.060242	3102.810059
343.143341	2432.421875
381.123871	1788.861084
399.20517	781.075378
437.187134	953.520691
455.27005	94.360359
493.245697	510.458221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212941
PEPMASS=571.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212941
SCANS=1458
43.016659	106.901932
89.059067	216.560944
109.100578	84.054985
118.986504	160.027496
151.052719	77.07058
257.125763	142.202576
287.083557	120.883598
329.031921	8950.978516
343.142761	146.46286
347.044495	147.273148
385.094696	10323.233398
393.160339	109.551773
403.103333	1242.693848
441.156372	1541.24292
449.222076	169.518799
459.168762	4593.346191
515.231201	12915.761719
571.29303	29145.951172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212942
PEPMASS=377.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Entinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
INCHIAUX=INVTYAOGFAGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212942
SCANS=1459
65.03775	360.756409
77.037605	48.106682
78.045761	686.409851
78.056358	27.07547
79.041397	83.957298
82.063622	76.425316
89.037025	55.598484
92.048546	2112.797119
92.057167	80.983978
93.056572	2937.820801
93.065208	95.051781
104.048889	1247.537964
105.056786	4661.268555
105.064423	152.796265
105.072968	54.575397
109.06266	46.163151
110.058922	822.884705
110.069397	34.905235
133.051727	294.87149
149.047028	7510.54248
149.063629	52.092274
150.044174	149.154785
150.294693	17.346502
177.04216	3360.573486
194.080612	44.302063
207.092621	64.414612
225.101166	294.214203
250.097458	1061.385254
269.091858	2818.091797
298.125641	67.572014
315.161713	264.398651
359.150879	2453.287598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212943
PEPMASS=273.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=75611-78-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2)C1O
INCHI=InChI=1S/C16H20N2O2/c1-16(2)15(19)14(18-7-3-4-8-18)12-9-11(10-17)5-6-13(12)20-16/h5-6,9,14-15,19H,3-4,7-8H2,1-2H3
INCHIAUX=UCEHSLHTSICLRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212943
SCANS=1460
23.267809	11.0
28.032997	71.0
30.777237	11.0
72.079948	204.0
94.89801	11.0
115.052467	107.0
160.072388	116.0
179.706833	11.0
181.99852	92.0
184.074539	113.0
281.453766	11.0
291.019318	11.0
321.654694	11.0
588.509338	11.0
718.918579	12.0
839.406616	11.0
892.926697	11.0
1035.023315	11.0
1082.547852	11.0
1170.651123	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212944
PEPMASS=382.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT7519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCNCC1)c1c(NC(=O)c2c(Cl)cccc2Cl)cn[nH]1
INCHI=InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
INCHIAUX=OVPNQJVDAFNBDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212944
SCANS=1461
42.033405	993.593811
45.451645	14.724864
52.017796	285.310699
53.037945	38.161026
55.05349	7860.415039
55.062382	32.00449
56.048714	6814.84082
57.068829	217.372406
65.036758	114.622391
67.053558	763.776978
70.063965	103.520393
80.012398	227.039749
82.064026	546.866516
84.080208	14776.509766
84.090225	179.952484
85.003464	16.813107
85.078308	66.539017
93.008331	149.378372
101.106155	645.993591
108.981636	99.664474
110.03524	433.999146
120.019203	176.904343
135.999832	55.254372
136.013672	12109.930664
136.025452	20.926037
136.031082	120.679817
136.970459	15.800945
137.008224	39.140995
139.061142	38.256042
144.959961	546.427246
146.957321	61.555492
154.023392	290.194336
162.970474	82.263718
171.970383	117.618507
172.955765	9539.912109
172.965881	385.586639
174.28096	11.784578
174.952789	1826.719727
174.965027	127.920502
176.012497	43.412346
183.970139	74.474754
193.106659	50.888935
256.027374	64.37648
265.986908	217.153305
267.98175	80.841133
273.054077	79.653831
280.998688	531.320251
281.982849	8877.000977
281.997498	102.138451
282.974945	20.996662
282.991577	70.699684
283.013245	144.530243
283.98053	2488.417969
299.012115	124.917984
309.032227	89.299019
347.047058	103.805229
364.072601	891.359192
366.068634	302.240845
382.082397	653.497803
384.083405	219.853928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212945
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levallorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23CCCCC2C1Cc1c3cc(O)cc1
INCHI=InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2
INCHIAUX=OZYUPQUCAUTOBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212945
SCANS=1462
39.021969	349.417389
41.038059	1367.098877
44.049908	85.596733
45.05743	309.788025
53.040398	114.017235
53.739613	53.827705
55.017262	437.88266
55.053593	912.189087
56.048618	159.11145
65.03801	138.419815
67.053474	1157.593872
68.047684	119.400642
69.069336	679.506042
70.064262	3990.906738
77.037575	349.889099
79.053703	1328.810181
81.069054	1269.786865
91.053276	1322.96106
95.08477	761.18457
96.333389	15.137181
103.052414	271.984772
105.069191	3130.088623
106.062683	128.110626
107.048599	3995.394775
115.052902	619.992371
117.069557	1226.965576
119.084335	423.335205
121.064476	1151.004883
127.053947	1303.245728
128.081741	33.166992
129.069107	2850.434814
131.047562	1465.832153
131.084213	337.513489
133.05722	67.401161
133.064301	15660.81543
133.083084	80.535118
134.266312	15.248457
136.111633	946.390381
141.07019	585.38208
144.055786	890.350098
145.064606	8492.898438
146.05957	1013.536316
147.080719	909.456848
153.06813	199.599518
155.060135	368.77597
155.083054	80.048729
157.064377	28083.097656
157.078201	172.753128
157.091476	34.886047
159.080322	4234.165039
160.075165	260.321167
165.073792	118.084908
166.077942	264.823395
169.076157	93.752373
169.100403	74.713051
170.074554	104.177223
171.080826	521.073669
171.117615	1043.690918
172.075821	123.208725
173.095978	289.934143
175.098389	76.356262
182.072174	58.715984
185.096634	1249.221802
198.105591	288.840088
199.112732	19790.830078
199.128937	135.014297
199.137344	11.677064
199.855103	19.282619
200.106232	77.642723
200.153641	10.372342
201.112549	34.77631
201.128052	12107.488281
201.140411	100.816559
201.148621	22.681664
201.271194	12.540304
214.122223	115.472725
227.142853	687.291931
242.154144	2743.281494
284.200989	37650.734375
284.221985	272.710022
286.220947	19.230408
286.447205	13.816346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212946
PEPMASS=484.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecastolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(-c2ccno2)c(OCC(O)CNCCc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C26H33N3O6/c1-4-5-26(31)29-19-7-9-22(21(15-19)23-11-13-28-35-23)34-17-20(30)16-27-12-10-18-6-8-24(32-2)25(14-18)33-3/h6-9,11,13-15,20,27,30H,4-5,10,12,16-17H2,1-3H3,(H,29,31)
INCHIAUX=CGUIWXDBHIFQJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212946
SCANS=1463
22.983046	33.149738
41.037903	117.756844
44.049412	351.340729
55.01786	51.509441
56.049316	41.300255
57.034428	57.051826
70.063736	144.965515
77.037506	391.072601
77.044128	76.39994
79.053368	1390.147339
86.059776	313.090454
88.075172	89.040977
91.054001	464.697327
93.069122	105.940277
95.048195	74.192352
103.053246	1114.222168
105.069229	3566.697266
105.07943	37.137676
107.048637	625.329285
107.084595	86.378448
107.873848	11.681341
109.065842	167.618774
117.071739	36.80983
118.041145	471.997803
120.04776	55.390697
120.055794	857.106934
121.06427	963.667175
131.04808	136.642899
131.059982	97.630722
131.073898	98.733765
132.055878	115.604889
133.064941	2147.851562
133.074265	83.950378
134.050629	59.924458
134.060455	67.822304
134.082626	133.337784
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150.080597	24.991079
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160.063309	106.748894
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164.082764	185.701202
165.079971	58.769428
165.09111	30473.146484
165.100204	25.881701
165.10585	219.319153
165.117264	21.372635
165.464493	15.064416
165.47258	10.017577
165.917786	23.818407
165.976303	28.812357
166.023956	26.060154
166.062241	20.072746
166.22226	20.573765
166.681335	14.374662
175.051987	81.567093
176.071671	50.795467
177.065277	123.225975
177.091324	163.255325
180.103012	128.643951
194.117432	608.321106
194.123428	72.148315
215.079926	29.938423
220.132919	107.929298
222.148682	28.841164
238.14595	161.334488
273.126007	264.57019
285.124268	106.660324
286.128021	42.852577
289.119965	396.769806
289.166382	42.326523
332.160217	891.21814
333.15802	99.091232
414.206787	24.893232
466.231964	85.375587
467.243347	79.830322
468.242523	33.878223
484.245789	2517.029541
484.267639	48.03616
484.280731	37.52689
485.246246	349.703339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212947
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212947
SCANS=1464
67.053802	145.129196
81.043816	24.371218
81.068626	113.994102
82.063026	46.198261
84.080055	153.033768
96.079796	536.295837
110.095642	324.328003
111.091019	74.571541
123.09024	288.100983
127.034737	100.45504
135.089005	57.039955
136.098953	261.281708
153.048477	57.343094
156.05983	110.560349
168.062668	56.88596
221.922073	30.788305
222.104477	103.825508
222.111267	325.838501
234.107651	136.527283
251.125778	63.166733
251.135651	6236.981934
251.15416	65.344536
251.164841	15.384925
263.13504	6425.770508
263.150177	113.362656
263.339111	15.995908
279.129272	247.684921
307.104279	27.150408
307.125305	1947.230591
307.13858	92.132072
530.233643	24.641546
531.236084	63.855972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212948
PEPMASS=331.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-2881078 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CS(C)(=O)=O)n1ccc2c1ccc(C#N)c2C(F)(F)F
INCHI=InChI=1S/C14H13F3N2O2S/c1-9(8-22(2,20)21)19-6-5-11-12(19)4-3-10(7-18)13(11)14(15,16)17/h3-6,9H,8H2,1-2H3
INCHIAUX=SKDVMPZQJMZEAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212948
SCANS=1465
43.017368	195.685562
57.032825	73.338562
62.990654	49.64872
65.003494	50.07724
81.068199	66.442291
101.057983	43.817543
133.103165	24.633335
139.021179	43.059444
164.029785	60.201218
190.033173	505.360596
210.040268	1626.776245
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251.08223	46.56757
311.057343	59.583996
311.066742	699.322754
311.093536	47.312134
331.072845	343.900818
331.083984	53.167511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212949
PEPMASS=492.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2881835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FHRWHNJJQGSCQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212949
SCANS=1466
55.017006	85.413406
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265.12207	638.412354
266.13443	22.207779
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279.13681	76.686073
288.174866	300.267365
289.117706	41.72768
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307.133789	586.675537
307.142609	105.446381
492.237732	24.300343
492.254242	1737.906372
492.287201	37.757233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212950
PEPMASS=555.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9959714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=POKKSEKKXKAASQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212950
SCANS=1467
38.014645	140.012009
39.022434	990.532776
39.0261	121.084602
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141.058289	81.279999
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213.029129	24.618811
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266.024078	42.142498
268.011017	4392.766113
268.029419	61.876488
269.002411	47.426529
270.085266	52.431141
272.103424	11.179343
288.100128	69.759499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212951
PEPMASS=504.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL712340 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Cc2c(c(C3CCCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(C3CCCC3)n2)C(O)C1
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INCHIAUX=BHKIPHICFOJGLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212951
SCANS=1468
123.080498	97.555733
231.164383	44.728703
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330.147247	36.993896
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505.91568	18.344624
506.001801	28.905615
506.737427	10.139316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212953
PEPMASS=537.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KGA-2727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MDBARDSTXONTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212953
SCANS=1470
42.03249	122.662132
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375.258972	85.585274
375.320526	79.091705
461.249237	70.138657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212954
PEPMASS=324.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMEFLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CN(C)C)c2c(cc1)c(=O)c(C)c(-c1ccccc1)o2
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INCHIAUX=ZXFQRFXLFWWKLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212954
SCANS=1471
50.014626	37.404564
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281.118835	168.894592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212955
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234.106262	48.827244
234.242432	10.266941
234.471405	12.229359
234.576874	17.055773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212956
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
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INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212956
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133.066055	75.0
137.635834	11.0
139.076813	98.0
150.057953	118.0
153.089874	99.0
168.900558	11.0
169.086365	106.0
228.507965	11.0
230.001373	11.0
231.103134	99.0
255.811874	11.0
256.928406	11.0
259.105591	39.0
275.926788	11.0
277.034058	91.0
280.990204	11.0
360.68634	11.0
363.142395	72.0
368.025269	11.0
372.958984	11.0
390.051239	11.0
400.034149	62.0
416.054352	850.0
416.225006	74.0
416.651276	12.0
418.047852	152.0
451.240173	73.0
494.899689	11.0
561.678955	11.0
568.578796	11.0
600.364563	11.0
610.272156	11.0
679.322205	11.0
688.423706	20.0
716.427795	11.0
767.01239	20.0
783.59613	11.0
890.544128	11.0
919.801941	11.0
920.659546	11.0
927.190308	11.0
944.390198	11.0
1230.750122	11.0
1257.272827	11.0
1258.074829	11.0
1270.920044	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212957
PEPMASS=394.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORZAFONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)CN)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H17Cl2N3O3/c1-23(17(25)10-22-16(24)9-21)15-7-6-11(19)8-13(15)18(26)12-4-2-3-5-14(12)20/h2-8H,9-10,21H2,1H3,(H,22,24)
INCHIAUX=RCPMGOCZIHMTRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212957
SCANS=1474
59.059345	504.87619
77.039368	45.000015
87.054489	4364.34668
91.052399	110.596237
104.048058	159.980743
113.014061	151.769211
115.049026	586.615295
125.014778	2966.456299
127.011063	207.519165
133.051178	698.826721
133.059402	95.500008
138.993652	1614.268799
140.025131	710.907776
141.001724	47.557682
142.023209	242.788391
150.010056	933.826599
165.067413	99.07692
168.021057	2780.06958
170.012878	62.84848
192.081039	116.711517
213.031937	439.073822
226.042038	329.533936
227.049988	2398.810791
244.053268	1887.11499
262.01825	6659.414551
264.016205	2016.891113
264.028259	81.307678
280.02948	5722.869141
281.543335	29.269234
282.026672	2088.212158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212958
PEPMASS=416.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p38 MAPK-IN-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3c(F)cc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H19ClFN5O2/c21-13-1-2-14(15(22)9-13)20-18(16-3-6-23-11-24-16)19(25-26-20)12-4-7-27(8-5-12)17(29)10-28/h1-3,6,9,11-12,28H,4-5,7-8,10H2,(H,25,26)
INCHIAUX=IGGNAIYXGIUMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212958
SCANS=1475
38.904892	120.0
59.26231	11.0
81.046638	124.0
104.005173	89.0
211.133011	66.0
286.918457	11.0
329.095032	153.0
331.094482	134.0
358.11377	78.0
371.123138	111.0
416.125671	63.0
454.247864	11.0
499.705048	11.0
629.841675	11.0
714.478577	20.0
825.233398	11.0
879.088867	11.0
945.008118	11.0
963.73645	11.0
1054.496582	11.0
1083.809082	11.0
1295.788452	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212959
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212959
SCANS=1476
30.280853	11.0
43.017906	79.0
45.033249	107.0
47.01823	148.0
55.685867	11.0
57.044495	271.0
58.813385	11.0
60.999008	88.0
79.176994	11.0
82.029472	74.0
83.086929	115.0
84.044579	109.0
97.02581	261.0
97.062943	113.0
102.085609	11.0
104.680603	67.0
111.011681	60.0
111.054596	17336.0
111.065956	161.0
111.691193	51.0
111.89711	25.0
112.015106	22.0
112.176407	30.0
115.17379	28.0
115.296867	11.0
139.050888	42.0
139.063843	113.0
153.101761	7332.0
153.971451	45.0
154.180054	44.0
165.327133	11.0
215.645813	11.0
234.68399	11.0
237.104965	161.0
276.250366	11.0
278.041412	45.0
279.011261	82.0
279.139801	85.0
279.149841	6737.237305
279.168671	56.0
280.145966	501.793884
280.582275	28.0
280.782257	31.0
281.432678	26.0
281.461639	29.0
282.199921	37.0
304.613892	11.0
441.293274	83.0
442.247284	84.0
516.47113	11.0
592.906738	11.0
695.231567	11.0
731.233582	11.0
855.922913	12.0
928.663818	11.0
937.847168	15.0
970.985596	11.0
1001.804138	11.0
1017.474121	11.0
1175.212402	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212960
PEPMASS=463.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-44847 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(Cc2c(C)n(C(C)C)nc2OC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3
INCHIAUX=AOBLNYCSGWSIPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212960
SCANS=1477
59.059868	28.037889
83.04776	50.488148
97.063667	18.145473
123.078751	10.85237
191.081543	17.121269
300.125183	33.092113
301.131378	794.142578
463.185333	575.653687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212961
PEPMASS=319.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenolphthalein [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc12
INCHI=InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
INCHIAUX=KJFMBFZCATUALV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212961
SCANS=1478
65.038109	102.700768
77.038223	1494.559448
77.051804	43.054607
91.05323	46.00774
93.033379	292.014526
95.085632	50.409248
105.032639	2053.353516
105.039719	111.196976
105.04496	96.788521
111.041473	45.057518
115.033936	10.410335
115.053894	2440.449219
119.011765	161.159363
121.027397	920.101929
121.039467	307.668488
127.051712	88.823181
129.029739	33.052917
141.06958	4457.014648
141.090561	16.135223
151.053894	1382.359863
151.067139	21.07247
152.068726	124.722176
153.069046	522.981201
168.055908	86.189468
168.065353	74.096504
169.065475	738.906738
179.045654	155.015213
179.051147	17.007038
181.066544	38.614754
182.06813	37.610882
183.043686	87.826569
197.059982	1634.771606
204.097488	20.988031
225.054718	11729.905273
225.073685	14.40514
226.381317	12.670082
255.080307	66.147446
283.074829	57.114368
284.086884	46.947433
301.085297	68.135071
319.097382	209.522995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212962
PEPMASS=362.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bezafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212962
SCANS=1479
39.021637	119.160812
43.016937	90.587769
45.032726	108.769592
59.048904	850.47113
67.052803	11.376009
69.032608	250.517639
77.037834	1429.286133
77.043762	70.588745
77.466286	17.297436
79.020752	92.872551
87.04332	307.200043
91.053276	1785.259888
91.059746	38.509327
91.064919	12.982121
93.069221	2685.715332
95.049286	36.479813
103.053421	1872.844116
103.084915	11.921629
105.043846	92.223724
105.070541	53.23452
109.065041	60.010334
110.990929	15.041349
110.998856	2089.444336
112.996269	161.69043
115.053711	30.90114
116.967636	40.005882
119.085976	129.212601
120.056755	275.719818
121.064178	10240.563477
121.07177	66.745667
121.083611	27.354517
123.07959	36.414421
129.008835	165.781815
133.063461	98.065552
138.97934	16.710255
138.994049	12746.717773
139.005981	1021.464172
139.015747	70.368828
140.991684	1243.337891
147.044434	63.041779
158.020798	36.539017
161.096451	909.959229
178.122482	40.121113
179.106522	16.817806
182.041489	63.152168
189.090057	115.010002
195.099899	44.858227
207.102707	11.555811
208.09819	58.689266
276.078644	361.416687
277.075226	22.267574
316.111176	383.03067
318.111237	47.14407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212963
PEPMASS=384.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bezafibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=IIBYAHWJQTYFKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212963
SCANS=1480
43.017582	120.969437
55.052437	15.274477
59.059361	22.966505
69.034134	26.940517
81.03167	67.087379
93.067841	29.087605
119.085747	32.929733
122.103775	22.723602
123.080498	28.48274
137.096481	32.618401
164.921417	17.757696
211.09581	17.569159
298.059326	101.188065
298.065155	42.904194
300.051453	22.717773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212964
PEPMASS=444.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212964
SCANS=1481
43.017811	45.784031
44.049034	730.472351
65.037659	905.492798
81.07119	78.275154
90.054642	1270.632324
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91.014427	33.956379
91.053551	84840.84375
91.06485	1660.919067
91.336403	72.946899
91.62796	35.752026
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92.047813	100.138405
93.155739	15.901062
103.052734	470.43161
109.065414	66.956795
115.053673	212.219116
125.095619	44.758801
129.068985	76.400597
131.048355	2239.945557
135.044205	544.600891
143.048752	72.516098
161.058975	1649.69397
167.08754	505.369873
173.059662	226.961945
175.038269	95.66124
179.085754	90.823708
189.055069	3937.811768
195.084961	135.400955
196.082169	21.317266
201.054932	1560.67627
202.047348	68.572922
202.054291	59.293591
221.099335	133.951492
223.042526	2419.522949
225.037415	162.063278
225.089569	257.403534
235.042801	1330.807129
235.075424	187.206024
237.09198	763.023254
249.088623	143.627243
251.106613	166.663483
279.103088	2279.234131
313.089508	2376.070801
314.08371	45.420971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212965
PEPMASS=466.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212965
SCANS=1482
66.903175	11.0
91.051559	108.0
93.757011	11.0
97.979599	102.0
105.619545	11.0
109.404099	11.0
139.010147	11.0
140.391281	11.0
162.559967	11.0
219.137878	95.0
257.452332	11.0
342.243835	11.0
353.167419	125.0
364.814392	11.0
419.226379	71.0
449.340454	25.0
465.290405	48.0
466.13147	477.0
552.88446	11.0
600.349182	11.0
986.492554	11.0
1000.909546	11.0
1037.187012	11.0
1061.464722	11.0
1094.839966	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212966
PEPMASS=392.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLI001571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C23H18ClNO3/c1-28-18-8-5-14(6-9-18)11-15-3-2-4-16(12-15)21-22(26)19-10-7-17(24)13-20(19)25-23(21)27/h2-10,12-13H,11H2,1H3,(H2,25,26,27)
INCHIAUX=ITPRBCDKYPSWNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212966
SCANS=1483
51.022377	273.749847
77.037842	6217.376465
79.01915	190.735184
79.053772	205.992767
91.053169	5186.826172
92.063957	96.080971
93.069229	475.080566
95.048538	139.456085
102.043861	108.801483
103.053604	3783.774414
105.043243	125.21299
106.041023	1168.499756
121.045685	46.044201
121.052597	48.095638
121.064133	79855.28125
121.077995	694.793091
121.212936	56.03677
121.390396	17.198513
122.052261	56.433796
122.174355	23.382359
123.994148	159.705658
126.009613	564.580261
131.04863	3949.812988
154.004669	1806.565552
156.002319	275.639923
165.071457	81.823586
166.005493	201.161545
179.079315	205.919037
179.985321	919.19751
193.088989	1982.308838
202.06636	118.227852
203.072845	813.557434
205.063446	106.338158
214.038773	115.830826
219.009293	54.220615
220.07579	765.789612
221.082565	1841.652588
228.056076	716.812378
230.055756	367.170502
238.042435	1160.819092
240.03743	320.080383
240.057465	127.529434
256.053101	2483.567871
266.037445	1664.064209
282.029358	80.404457
283.04129	604.220825
284.020477	161.110306
284.047272	53284.671875
284.06781	433.264038
286.043854	10035.010742
286.054565	367.718597
286.232513	26.272051
376.07373	293.061737
392.104492	3741.054199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212967
PEPMASS=511.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212967
SCANS=1484
129.519043	11.0
285.239594	11.0
293.963257	11.0
385.44928	11.0
421.201965	125.0
501.504272	11.0
510.832764	11.0
639.781982	11.0
708.513	11.0
744.595581	11.0
752.898315	11.0
901.092651	11.0
989.57312	11.0
1042.352783	11.0
1203.2677	11.0
1224.828613	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212968
PEPMASS=489.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNICARBATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
INCHIAUX=FNPXMHRZILFCKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212968
SCANS=1485
43.017517	368.392487
57.032623	12857.751953
57.039001	90.580467
77.037659	423.497345
79.053154	572.375122
81.068832	421.36731
91.052811	998.623474
93.069107	519.817383
95.048988	302.896606
95.085052	347.438385
97.064491	212.755936
105.069199	1452.04895
107.08564	861.854004
115.038254	523.443665
115.052948	204.08313
117.068405	412.121826
119.085342	1082.509033
121.064217	4854.04541
121.099907	136.566956
127.053551	180.670349
129.069061	559.605652
131.085617	413.958282
133.064438	691.567993
133.102158	287.482391
135.079636	1517.504639
139.075165	160.067154
142.076508	200.46109
143.084854	540.987915
145.064072	734.205688
145.100021	637.762695
147.080002	5939.47168
147.089966	150.918198
149.09346	270.34848
151.075851	104.615273
153.069138	162.454346
155.085495	210.497345
157.063156	213.798935
157.100311	945.73175
158.072769	456.979736
159.080429	640.609253
161.095459	332.20105
163.074203	91.284195
165.090759	137.266785
167.08522	143.01741
171.08075	2121.966064
171.119827	234.093384
173.096375	1872.2052
173.110138	64.875305
181.100616	249.194305
185.096436	409.268372
187.112061	351.54953
189.091553	81.27211
195.07814	133.247955
197.09668	521.160828
199.077118	129.005325
199.110931	648.576355
205.1017	426.311279
208.087708	360.433044
209.096466	558.699158
213.091431	76.615273
221.102173	146.479935
223.111938	2274.845459
233.098694	176.911545
237.126251	444.778656
237.136169	85.935707
246.1026	152.768021
247.110748	379.94516
248.120071	458.802826
250.168259	134.13002
251.105698	136.520065
251.143158	824.24231
257.125854	85.970512
259.110809	221.04689
261.127716	545.191833
261.164001	105.237305
263.143677	667.184692
265.123169	81.502663
265.158417	1540.600708
266.166748	2531.892578
272.150604	70.360565
274.13623	552.748779
277.156982	250.016586
279.13266	61.274872
279.139313	172.548233
279.173859	858.340271
287.143066	160.093781
289.158112	2800.516846
294.16098	87.230545
295.171997	82.384727
307.169647	1336.46106
325.179962	1055.094849
363.192108	100.384727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212969
PEPMASS=515.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212969
SCANS=1486
42.104958	12.0
47.380787	11.0
55.130543	54.0
55.422474	55.0
57.033562	98.0
67.052277	85.0
78.101761	38.0
91.051949	277.0
95.049538	92.0
110.101746	24.0
115.033936	11.0
115.052467	244.0
117.069344	2938.203125
123.036942	44.0
124.086197	74.0
135.141296	14.0
153.858444	67.0
155.06868	91.0
161.133026	186.0
174.05455	192.0
179.105164	77.0
189.163727	95.0
196.161346	11.0
207.171738	96.0
211.133011	101.0
213.7771	11.0
226.069122	86.0
235.057068	63.0
240.10202	132.0
262.065796	214.0
276.082825	209.0
277.060028	338.0
307.223572	74.0
337.119873	626.0
339.130341	83.0
353.114288	120.0
381.101501	206.0
397.093018	117.0
469.249054	55.0
471.188293	108.0
472.172729	40.0
514.552612	111.0
515.233276	72.0
517.042358	11.0
795.28125	11.0
850.912659	11.0
939.762451	11.0
950.074768	12.0
1011.770935	11.0
1280.29895	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212970
PEPMASS=493.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212970
SCANS=1487
91.053589	2364.837891
115.053368	5066.605469
116.071266	54.209545
117.069252	50162.03125
117.08297	584.717163
117.383949	39.096001
117.613495	11.167484
117.754204	39.77084
117.867889	66.645416
117.947159	26.177292
118.125336	49.421162
134.06044	56.699356
152.070526	399.680023
188.034393	78.975479
210.089523	438.977539
210.109589	88.674843
228.104507	93.827614
286.144196	299.232574
317.064056	86.009804
317.076416	1078.867554
375.119019	819.206726
417.144196	638.228394
457.17514	102.05677
475.187775	464.689423
477.283844	73.622971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212971
PEPMASS=571.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212971
SCANS=1488
69.068375	53.269615
71.083878	97.707809
83.084778	111.744621
89.059204	133.71785
99.078552	38.98061
109.09848	56.817814
121.10154	18.54137
123.080353	11.905528
123.116806	55.30098
133.10199	19.852032
139.071518	53.146584
147.115387	20.971891
151.048737	95.83358
157.099594	29.730862
161.035492	250.49144
163.145569	27.637495
175.049622	55.30957
191.084625	28.438625
215.08284	71.273491
231.022491	125.370735
234.990585	119.538475
243.112076	19.246864
253.000534	59.884533
257.126617	396.97821
271.147736	74.630287
272.148224	53.382668
291.04892	187.301315
309.060425	71.794212
329.030762	8933.977539
329.058533	62.310993
330.558136	14.485057
342.787628	22.874477
365.126434	85.781326
385.093933	10309.463867
385.11792	67.706665
385.338287	28.076279
393.155701	81.686035
403.103729	1216.096924
421.189087	188.272629
441.158081	2334.113037
449.21582	240.552948
459.167938	3858.294189
478.25235	115.974129
515.22998	12110.621094
515.271484	62.767879
515.321289	137.119629
516.180847	75.530586
516.289124	23.082167
517.352234	13.646542
571.229614	47.26009
571.262451	56.843754
571.293213	24698.117188
571.368469	31.881905
571.391174	34.520435
571.410034	25.304401
571.838867	13.162794
572.901245	10.391755
573.367493	13.530324
575.405029	10.537231
575.42395	12.706712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212972
PEPMASS=549.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belfosdil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOP(=O)(CC(CCOc1ccccc1)CP(=O)(OCCCC)OCCCC)OCCCC
INCHI=InChI=1S/C27H50O7P2/c1-5-9-19-31-35(28,32-20-10-6-2)24-26(18-23-30-27-16-14-13-15-17-27)25-36(29,33-21-11-7-3)34-22-12-8-4/h13-17,26H,5-12,18-25H2,1-4H3
INCHIAUX=QTBMDDQRDDABNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212972
SCANS=1489
39.021503	163.223755
41.038277	180.941223
57.068958	132.656433
69.069054	3610.726807
82.987503	56.180626
113.013412	61.224045
115.02977	84.94709
123.019516	78.32589
133.040207	338.921021
149.03598	1725.033447
151.027359	51.236519
151.051376	25191.580078
151.064865	212.707382
151.833206	23.860601
152.013733	35.201263
152.209854	22.065756
169.064163	189.281097
194.996521	388.280792
213.007523	8337.792969
213.023666	137.526337
227.080444	195.353958
231.01886	39260.25
231.036865	168.354874
232.355942	17.063374
232.41214	19.020262
233.00647	16.37149
269.069519	68.060867
287.080627	9971.571289
307.049042	1205.615967
325.060333	3451.937744
343.14389	3714.741943
343.158661	98.301399
344.138763	65.370056
345.142548	62.246452
363.110443	77.81456
381.121246	2588.327393
382.133911	112.895744
399.20578	1033.66333
437.186401	1701.904663
455.266479	320.139923
493.248627	386.776245
549.295105	71.546379
549.31366	177.746185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212973
PEPMASS=371.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162895 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N
INCHI=InChI=1S/C20H30N6O/c1-25-19(21)23-20(24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24)
INCHIAUX=QJELOKHPUFMIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212973
SCANS=1490
43.028923	96.122635
68.049469	39.584866
72.055458	602.302185
84.055244	594.398132
86.096199	5282.051758
110.067574	145.076492
112.074936	380.535126
112.088676	93.928177
113.069893	2648.791016
117.069801	667.718994
126.077621	30159.128906
126.091583	115.133224
126.107262	129.767487
127.074677	566.827637
131.046906	79.940491
139.085999	367.530029
143.059723	231.4608
145.064041	1681.856812
154.108887	12238.073242
286.148956	86.792152
286.166016	7696.474121
286.185547	114.484192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212974
PEPMASS=287.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LINOGLIRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1
INCHI=InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
INCHIAUX=OPPLDIXFHYTSSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212974
SCANS=1491
42.033791	222.033112
44.049988	176.121201
50.015537	146.078979
51.022938	493.200684
54.034077	78.540443
55.042549	185.154648
58.065357	907.105286
68.049187	1036.941895
69.044662	348.753479
70.066628	118.004242
72.04464	183.663361
76.820992	25.52849
77.038452	14935.176758
77.049477	56.90274
77.100121	14.487077
77.67025	10.489553
77.896515	17.830442
81.057137	1177.074951
81.066109	35.097267
82.051987	65.849953
82.066162	658.419495
84.080978	249.615082
86.059822	1577.857056
86.071449	63.318771
91.054047	288.808838
92.049767	447.624207
95.049271	751.508728
95.060593	128.383194
97.075691	3451.436768
97.083115	82.706215
103.041725	176.835419
104.049561	7188.804199
105.031975	18.531046
105.045059	739.139526
106.064774	805.49054
109.077454	50.489449
117.04438	948.025513
117.057091	164.664169
118.065056	457.002502
124.086586	2730.726074
128.049362	222.508194
130.064789	84.742172
132.067474	93.618134
132.081985	34.674637
133.074005	74.090294
143.06044	454.128265
144.082993	48.864319
145.07576	7207.695801
145.086273	53.684238
145.091888	20.448681
157.07547	45.818623
158.071548	376.519623
176.125732	68.370384
189.10228	12396.402344
189.120071	46.321632
191.172607	21.049606
198.10083	125.697708
199.964752	21.29315
200.079422	24.773413
200.105789	109.886696
200.11792	35431.964844
200.131149	83.706612
200.134155	188.872238
200.685577	23.490583
200.949005	19.376465
201.044312	43.894875
201.088715	15.951003
201.421616	10.629808
201.540665	25.254513
202.971542	22.426264
287.186462	3583.668945
287.21698	42.862312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212975
PEPMASS=347.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RACLOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)
INCHIAUX=WAOQONBSWFLFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212975
SCANS=1492
42.034729	305.347198
44.049171	94.396332
55.054268	421.066406
56.049385	803.320618
57.068592	34.194412
58.065384	3468.196289
58.072819	88.568039
60.600601	21.958878
65.039307	95.511459
67.054634	324.275818
69.069321	125.580994
70.064285	447.094849
82.065468	258.042023
84.080688	6581.02002
97.088539	117.839134
98.096458	4206.26123
98.106857	44.300724
99.001526	62.903423
110.095894	363.856018
112.111893	19432.478516
112.121399	133.358063
112.811272	18.096258
113.109489	109.751099
113.669411	20.629202
129.138519	2790.141113
129.152267	110.884682
132.960266	207.548828
139.966187	74.743019
154.991547	48.994453
175.942886	258.978485
203.938049	655.961548
218.960938	2279.022217
218.969482	108.211853
220.951996	51.861877
220.957474	216.082687
221.947479	97.007256
347.092346	1882.597046
348.092163	35.063251
349.088409	346.461975
1235.374634	44.435127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212976
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adiphenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212976
SCANS=1493
25.160952	65.0
39.554874	11.0
40.197552	12.0
44.049786	1428.0
45.035007	130.0
72.080849	1633.0
85.086327	128.0
99.881042	132.0
100.111916	2457.0
103.388084	14.0
118.122047	104.0
118.127167	140.0
124.573112	11.0
128.061066	83.0
141.070404	198.0
151.054214	388.0
152.06105	3856.158447
152.414139	45.0
153.065765	72.0
165.069687	2044.0
165.075836	270.0
165.128708	111.0
167.085266	15074.0
167.096252	22.0
167.102356	49.0
167.118591	63.0
167.533051	31.0
167.915436	29.0
167.929688	43.0
168.000931	24.0
168.096619	97.0
168.104767	26.0
169.561859	49.0
169.782822	31.0
203.661301	11.0
239.03862	11.0
239.106049	1675.0
240.112473	112.390511
296.569489	11.0
313.197815	108.0
315.414246	11.0
324.358063	129.0
490.233459	11.0
531.010986	11.0
615.144592	11.0
616.126648	11.0
667.70343	11.0
867.73468	11.0
983.013	11.0
1051.857178	11.0
1092.441406	11.0
1130.834351	11.0
1222.073608	11.0
1237.230225	11.0
1237.738525	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212977
PEPMASS=426.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci 176 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1
INCHI=InChI=1S/C24H31N3O4/c1-16(2)31-19-7-9-21-20(15-19)24(28)27(12-11-26(3)4)23(25-21)14-17-13-18(29-5)8-10-22(17)30-6/h7-10,13,15-16H,11-12,14H2,1-6H3
INCHIAUX=WMLHIIMHGSNIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212977
SCANS=1494
29.340075	11.0
56.050426	114.0
56.243431	11.0
59.304039	11.0
72.080864	1183.0
72.516365	11.0
72.860504	46.0
77.03849	139.0
83.143196	22.0
91.053421	80.0
93.069702	88.0
94.699547	11.0
106.039879	116.0
107.09375	11.0
121.064713	1215.0
123.079369	208.0
127.989975	11.0
129.044037	11.0
136.039215	127.0
137.055954	94.0
149.072388	85.0
151.074677	169.0
152.059509	63.0
163.004318	11.0
176.054871	95.0
183.054291	123.0
203.072235	129.0
265.072144	62.0
281.092041	107.0
293.093292	90.0
308.115387	155.0
309.087891	211.0
324.109894	519.0
324.12616	152.0
324.324127	16.0
325.295013	62.0
339.124725	401.0
339.133026	1176.0
339.172913	102.0
340.093353	25.0
340.385956	53.0
340.446808	88.0
341.25	40.0
342.713867	14.0
353.3909	24.0
366.157166	191.0
381.143311	68.0
381.180756	2865.0
381.851959	30.0
382.263336	28.0
382.60733	27.0
382.66571	47.0
382.914612	27.0
384.985748	11.0
387.88797	11.0
399.467651	12.0
681.507629	11.0
774.013428	11.0
777.197754	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212978
PEPMASS=352.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinolcaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H29NO2/c1-23(2,20-16-10-11-17-24(20)3)26-22(25)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3
INCHIAUX=FKFABDZLGKRECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212978
SCANS=1495
36.605507	60.461037
41.039665	73.765976
43.054996	93.82975
44.049789	240.420471
55.054253	296.253448
56.048618	20.483774
58.06501	324.152924
67.054466	908.665771
68.050598	161.019623
69.069443	154.132721
70.06517	704.352112
79.053604	70.28595
81.070312	534.875977
82.064461	326.935089
83.084488	97.436989
84.080734	916.499817
85.0886	372.895203
96.080719	776.823914
109.100822	699.190918
110.096016	2139.040771
110.99511	18.15859
112.11203	866.554016
112.122993	28.94031
124.111725	1976.820801
125.119713	4067.770264
125.125664	59.744225
125.133362	95.398788
126.01873	49.769253
140.115891	26.899513
140.143372	16134.916016
140.150375	55.092236
140.156799	34.797855
140.999985	14.121783
141.047638	37.71376
141.335602	14.264223
152.060974	230.139908
158.156738	104.418236
165.069824	158.761169
167.085068	905.886169
167.092194	46.589611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212979
PEPMASS=330.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O
INCHI=InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)
INCHIAUX=LMUVYJCAFWGNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212979
SCANS=1496
62.967022	17.3785
118.064674	103.818039
143.060226	55.420158
167.070847	19.368362
172.062012	42.761692
178.063965	49.968922
179.07402	64.10675
193.076157	57.327503
204.081863	117.994934
209.106583	45.164043
213.033859	45.700157
214.041687	320.084167
219.086258	48.252174
221.107285	43.664597
225.066162	57.142506
230.03804	37.295177
237.100052	70.962837
238.042862	134.773773
256.07724	50.079063
283.063721	89.836014
284.070923	2841.900635
284.085175	67.153542
284.093994	79.163406
285.042358	390.17334
286.065887	180.75882
299.059143	26.915543
302.067749	33.046566
312.054535	38.603798
330.063721	1735.865967
330.073669	137.821625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212980
PEPMASS=376.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tidembersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212980
SCANS=1497
43.018448	344.926453
59.049492	248.968628
107.04818	82.526459
141.015289	17.197042
149.060272	45.845371
158.043167	75.07502
161.059189	126.447289
177.090408	450.217987
177.097351	56.194431
201.091568	54.93523
219.101868	50.1413
227.024689	10.370291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212981
PEPMASS=389.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RSV604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O
INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)
INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212981
SCANS=1498
77.039116	131.217361
90.033684	66.391548
92.0494	30.556145
104.0495	263.423615
105.033661	33.818253
110.040436	73.184814
112.05545	71.656769
120.044373	26.005297
129.044632	699.134094
132.044189	565.899231
157.038864	117.287262
190.06604	38.927105
206.08316	20.322414
207.091537	5853.228516
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208.086441	136.913361
217.075333	38.573269
223.087341	46.453209
234.101959	696.707336
234.109024	29.911852
234.961517	18.552635
235.087036	4697.741699
260.081909	103.20826
278.090759	50.372169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212982
PEPMASS=535.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aprepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)
INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212982
SCANS=1499
34.379478	102.0
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295.118805	72.0
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432.650421	28.0
446.453461	11.0
1060.882324	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212983
PEPMASS=506.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bardoxolone methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3
INCHIAUX=WPTTVJLTNAWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212983
SCANS=1500
39.02327	101.0
43.01759	96.0
50.014973	122.0
55.05463	602.0
67.054779	400.0
69.032372	99.0
69.070381	582.0
77.039864	116.0
79.058701	135.0
81.070198	787.811646
83.050133	106.0
91.056221	416.0
92.048256	145.0
93.070236	287.0
94.02977	182.0
95.085297	1493.967651
97.064812	149.0
97.100967	183.0
102.927078	108.0
105.068718	353.360626
105.072777	107.639381
107.049866	132.0
107.085228	1345.0
108.095665	99.0
109.065575	216.0
109.102364	1404.0
111.08139	95.0
112.083458	110.0
119.082123	233.0
119.086617	332.0
121.06765	114.0
121.101463	1087.0
121.116043	118.0
123.081909	288.0
123.115433	139.0
131.084167	105.0
132.056992	148.0
133.064697	264.0
133.101852	616.726257
134.096802	129.0
135.082825	105.0
135.116119	158.0
143.084991	172.0
145.063141	97.0
145.100845	108.0
146.095932	129.0
147.082413	309.0
147.118073	213.0
148.073578	204.0
149.133759	116.0
150.092377	103.0
156.073364	147.0
156.081223	123.0
157.101242	263.0
159.117584	72.0
160.074326	293.0
160.11171	119.0
161.133316	476.0
162.091675	175.0
163.147751	1523.0
165.165985	144.0
166.066498	135.0
170.096069	117.0
171.117691	95.0
171.234818	160.0
172.111465	146.0
172.130005	119.0
173.077118	109.0
173.133163	283.0
174.091049	269.0
175.112106	240.0
175.146606	571.0
177.163452	1029.0
182.092957	148.0
183.118042	123.0
185.133255	135.0
186.08963	194.0
188.142334	99.0
191.146561	110.0
193.158218	111.0
197.098465	101.0
197.133743	195.0
198.05217	93.0
198.12561	104.0
198.131058	170.0
200.142426	198.0
203.099106	102.0
203.14238	692.0
212.107468	94.0
212.137207	144.0
213.128876	114.0
215.179047	117.0
216.138702	342.0
221.136108	93.0
227.18074	158.125
228.139786	203.0
229.157364	197.0
230.162292	371.0
243.174713	109.0
251.179794	117.0
253.10762	109.0
253.197571	70.0
254.154495	200.0
264.134521	105.0
268.133148	152.0
270.140991	302.0
270.150391	144.0
273.172577	106.0
279.215057	121.0
282.143677	134.0
282.188538	209.0
284.165466	96.0
284.208557	157.0
285.225494	122.0
292.170135	213.0
294.145599	126.0
298.174011	137.0
298.278625	95.0
308.163391	256.040009
318.232178	73.0
322.179382	136.0
332.201385	618.071411
340.206329	105.0
344.195404	116.0
350.212708	390.313843
358.212402	114.025642
375.254547	134.0
386.24411	113.0
411.261292	141.0
422.159576	93.0
428.294983	1563.1521
428.326172	109.0
429.306885	102.582031
446.304962	5030.262695
504.347809	98.0
506.324951	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212984
PEPMASS=519.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212984
SCANS=1501
47.704189	11.0
84.958885	75.0
96.922508	79.0
101.025444	91.0
112.98983	134.0
141.162659	11.0
163.020355	64.0
165.007629	87.0
176.054871	124.0
193.986389	98.0
206.005768	92.0
219.986176	99.0
221.054382	95.0
234.000092	114.0
243.020432	92.0
243.204102	11.0
261.029602	92.0
273.042816	91.0
301.038208	59.0
301.049103	75.0
309.039642	99.0
494.024231	11.0
580.343323	11.0
787.424377	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212985
PEPMASS=497.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212985
SCANS=1502
94.027962	42.492073
96.992104	98.648796
110.061157	166.25386
112.0392	351.910217
122.046646	1119.231812
137.071014	970.939514
155.081543	642.300964
167.04425	27.282225
182.044205	144.007004
199.070862	954.127686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212986
PEPMASS=390.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212986
SCANS=1503
44.04953	460.45697
53.03867	71.592972
56.049976	596.081665
70.028999	60.091805
70.065483	73.12326
74.059151	215.58905
79.054306	169.317825
81.069809	1538.126709
82.063995	196.571838
85.040031	493.893799
87.055191	7106.95752
87.066116	26.946802
91.05368	116.859833
96.08075	179.680206
99.055405	608.327759
110.097031	535.412354
112.075142	73.070435
112.111763	308.312988
113.070221	244.348602
125.070724	1469.763306
125.078484	66.721405
127.087341	280.221832
135.04538	97.620705
136.112488	79.133499
147.046112	103.155479
147.080338	125.369888
151.075897	72.611961
163.075272	50.374088
165.100601	151.28241
167.118103	3058.580811
167.132812	28.307037
177.092865	102.596954
184.144653	47.305977
189.089462	61.730007
190.094345	170.233398
196.14447	5721.46875
196.161789	30.744968
206.113998	34.73772
222.114761	293.700378
222.158936	224.14061
224.128464	629.559631
224.179733	65.085403
226.157791	73.574669
240.169388	392.580902
244.089828	50.905903
263.15094	62.344421
390.238007	1619.351074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212987
PEPMASS=412.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212987
SCANS=1504
107.021393	1445.952393
121.038857	169.904861
131.007736	129.271133
150.075821	89.483055
189.098755	595.672485
190.107285	2189.541016
206.125793	258.051849
218.126495	2219.081787
218.136932	118.934662
231.087708	74.803185
244.094879	1482.71106
244.142014	1876.249023
248.135727	578.645691
262.152954	810.435242
285.134277	78.723152
371.182007	536.94928
412.221954	1548.82666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212988
PEPMASS=388.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1414943-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1
INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
INCHIAUX=ACWKGTGIJRCOOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212988
SCANS=1505
78.046715	140.964432
89.03804	162.852325
90.046043	1521.186157
90.054924	44.612453
104.048874	162.758087
107.072937	285.488586
117.057724	117.342003
122.039742	258.170319
125.040359	324.064331
129.045822	71.551987
131.060562	943.951416
132.06781	3398.367676
133.064972	86.648323
133.085953	27.69293
137.041428	42.749031
145.076584	157.109589
146.071091	109.318649
149.052368	74.975372
150.03685	122.150276
151.061371	66.146721
152.050522	379.762207
158.070496	73.195061
159.079544	442.132111
161.042877	47.2644
177.046417	146.081284
186.08905	28.865919
187.095581	42.370777
223.064178	38.405552
254.107956	119.397385
265.088196	27.988426
266.086121	73.095764
267.092407	152.013504
277.086365	66.422638
279.105713	202.139404
282.098846	74.604713
282.133759	86.735718
291.103485	136.314499
292.11264	427.588684
295.095917	65.541786
309.115723	869.56665
310.122498	5471.818848
310.133179	249.93454
310.141602	18.438931
310.149994	28.933315
311.118622	20.775192
324.128693	66.585617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212990
PEPMASS=400.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212990
SCANS=1507
43.017799	209.570007
44.049488	79.934296
45.033699	107.559189
56.049946	95.074089
60.044727	77.75959
77.039467	35.754864
83.048698	63.517403
91.053383	88.826706
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119.049904	57.157784
121.064194	45.550465
122.035057	72.045639
122.060493	49.383881
125.057365	95.701294
131.047913	83.742416
133.051804	74.387299
133.06543	71.672966
137.059753	212.167633
138.054382	55.995068
145.066315	62.508572
148.050323	107.952751
151.039032	52.012459
152.072525	75.568428
165.077011	49.607922
166.059143	54.61161
176.068436	59.966263
176.081024	67.528336
181.084946	190.455948
182.07666	49.427105
188.083313	48.209038
194.092896	62.4459
195.081528	45.057232
197.059235	63.893993
203.092361	73.93795
204.066422	58.808609
205.084503	72.095062
205.094589	44.515285
210.103867	56.923481
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223.07283	114.436203
225.09375	107.834221
234.110611	222.500443
235.077637	65.35099
235.093903	51.152424
237.091248	49.830109
238.102234	40.419365
239.106491	136.853592
242.096207	62.991718
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249.09375	80.943855
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252.06546	60.652031
255.09819	77.673584
256.108398	48.962551
257.114655	73.90641
264.103394	75.018112
265.084198	97.779747
266.092773	217.67186
266.118347	69.863312
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268.110352	135.621399
270.087952	65.894485
270.124237	80.245384
273.111328	91.271271
277.085907	136.64711
277.108185	43.134769
278.08139	57.634129
278.091766	293.515472
279.067474	173.122513
281.116577	416.580017
281.122223	58.515797
282.124329	1532.874512
282.136047	96.019485
283.096558	395.277496
284.124359	73.736465
285.106354	42.596699
285.112885	837.576538
286.080597	30.873728
288.098816	69.149055
293.078522	45.053036
293.096008	43.280239
293.103851	90.243256
294.089203	305.004883
294.112	94.666977
294.118317	57.93335
295.097412	586.919434
295.119232	321.669952
295.128784	39.740993
296.089752	87.538712
296.119324	56.86998
297.112671	49.191853
298.084961	105.844467
298.104706	56.556522
298.112793	80.083092
298.121063	578.368591
298.14328	441.122711
299.115112	285.510284
299.13739	49.436321
300.120483	118.561012
301.10968	81.04406
301.141144	60.768135
302.118652	168.578766
308.102936	160.317047
308.128754	179.239502
309.113617	658.363586
309.125244	51.224445
310.119751	1493.467896
311.090942	621.569153
311.112854	269.125702
312.098389	50.738342
313.106384	183.788239
313.144501	435.656616
314.105255	75.31575
314.141724	120.761932
315.123016	97.878777
316.154297	274.985229
323.115784	53.686005
323.125031	39.7402
323.153168	57.955528
324.121155	190.040726
324.131378	57.641167
325.104492	48.963882
326.110748	74.731873
326.115875	943.863342
326.138397	988.974792
327.121674	86.049156
328.112335	58.466801
328.118805	292.490082
329.127563	73.047417
330.172058	67.420525
336.120789	95.283356
338.135834	70.777451
339.107819	40.163662
339.149292	325.215759
341.137329	901.387573
341.144409	88.736847
342.134216	338.684875
343.133057	48.696201
350.139343	49.417084
352.117706	55.126186
354.167786	98.848671
357.160095	73.083847
358.164276	1796.085938
366.136749	47.263607
367.140594	269.4039
368.155792	65.347435
382.165314	388.878723
384.14682	87.851906
400.176086	1831.495605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212991
PEPMASS=536.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
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INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212991
SCANS=1508
151.083725	49.559834
404.177521	51.245853
461.187256	315.814941
461.197479	237.757904
462.214752	23.37705
479.242279	688.035522
488.200165	17.168226
493.216248	50.335049
505.219208	768.331665
505.224762	188.226151
505.250061	20.914278
519.237305	122.850357
536.263489	13081.470703
536.288086	75.945717
536.314819	16.85401
537.221497	28.211002
537.443542	34.406425
537.966064	17.354124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212992
PEPMASS=514.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212992
SCANS=1509
58.065071	6516.862793
106.062515	120.685722
130.065872	157.833969
132.080795	665.889099
144.080521	408.760345
147.090454	99.973724
161.106827	509.818878
167.085754	98.457031
178.077438	427.609558
179.08522	20823.320312
179.095184	134.186966
179.102997	46.244881
179.109589	34.113468
196.11203	330.422913
199.086243	52.390507
222.09137	1295.293091
229.135651	70.984131
253.13266	192.92601
279.150146	30.092039
310.15332	28.335552
310.192108	111.634285
353.16394	204.222824
353.171967	84.36869
355.180267	1551.396606
355.190125	157.647659
372.207245	2834.854492
384.207886	690.617188
398.186829	2569.426758
400.203247	106.739716
412.237061	536.005188
429.229492	2190.223145
439.215393	76.837921
440.210358	86.263863
440.23822	132.553421
455.244812	81.921661
457.218231	179.812164
457.258148	651.998474
483.230682	46.522114
514.278442	21.042921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212993
PEPMASS=387.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212993
SCANS=1510
44.049324	36.408443
54.034664	58.018738
55.017715	310.109528
67.054115	50.051903
69.035271	99.411774
75.021294	65.505371
78.04686	131.289352
80.050064	60.951492
82.064812	234.468384
91.054619	579.772949
95.029137	983.623962
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96.081642	168.210983
102.046219	149.394348
103.053963	437.250793
104.062035	488.188324
107.048347	79.37542
109.044746	732.827881
109.058998	19.366896
109.089119	68.556442
113.040237	186.068237
115.054596	184.00325
117.057014	50.562904
117.069801	118.692841
118.065407	144.233826
119.048286	291.647186
121.043915	49.101749
123.023964	8524.428711
123.035912	369.827362
123.059784	90.321411
125.995857	25.012838
129.071579	109.587334
130.065247	512.971985
132.0802	645.489441
133.044769	62.37397
133.06546	21.201876
134.072556	215.295288
135.060928	541.49585
136.039215	85.889481
143.074783	94.75972
144.080719	235.562881
146.049271	39.118244
147.059967	335.100861
149.075409	146.295822
152.062363	70.613449
156.078781	199.437103
158.097916	101.871315
161.075027	59.73859
162.043228	58.663464
163.05513	204.299759
163.090179	210.375839
165.069794	50.029194
173.074158	193.176407
177.070297	411.91806
177.082062	73.516441
180.067902	140.25798
181.088684	100.43705
186.127533	537.869019
187.087875	32.76757
188.08905	53.755524
191.086349	1357.592529
192.101685	19.0049
218.09668	64.51207
220.112976	989.645508
227.083115	269.072144
259.102509	94.622147
291.137115	78.685997
308.14328	702.860474
309.103149	21.025829
309.151703	1792.541138
310.146149	62.20219
312.102936	63.014221
320.128998	33.687195
324.137787	166.684647
337.134827	477.991455
338.141968	1474.495483
338.167084	35.781757
339.139435	78.345734
353.137024	23.116848
355.145844	11367.697266
355.163147	102.36969
357.141449	79.609184
369.161255	111.86277
387.170593	1698.635132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212994
PEPMASS=412.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iomazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1
INCHI=InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=FRIZVHMAECRUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212994
SCANS=1511
41.025795	112.681404
42.033836	840.282349
81.044792	54.635994
104.047699	45.44453
109.038902	54.636574
129.056793	1144.981323
142.051392	75.471771
154.053406	163.687134
155.058426	348.020996
156.067719	729.022888
170.048477	599.606506
183.078506	277.7742
184.063354	714.078918
198.043884	109.344933
211.072525	226.796478
296.952515	263.964569
308.950317	396.95816
310.968079	253.782288
322.932861	251.215485
324.932861	119.379997
324.947845	2339.345947
336.934296	130.591324
336.946899	2026.412598
337.977814	2476.494873
348.947723	110.197563
365.972778	8425.516602
383.984253	1885.060913
412.015533	224.043625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212996
PEPMASS=437.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBA-354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1
INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2
INCHIAUX=ZXSGSFMORAILEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212996
SCANS=1513
71.025703	87.68911
116.050018	96.265518
159.062119	134.760559
165.066635	64.740837
192.081177	146.03067
225.051971	296.800049
252.062271	5171.285645
252.074631	61.607983
253.060608	101.644035
268.05722	85.797012
278.078125	3090.195068
279.073029	70.955559
282.07132	69.137024
296.090942	137.40004
407.096863	419.568573
437.107056	547.686157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212997
PEPMASS=385.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resibufogenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312
INCHI=InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3
INCHIAUX=ATLJNLYIJOCWJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212997
SCANS=1514
91.053909	180.342422
105.071655	315.388611
133.101151	100.399078
147.115433	118.468735
151.037445	98.13932
157.107605	140.911453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212998
PEPMASS=381.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8998 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)
INCHIAUX=IQIKXZMPPBEWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212998
SCANS=1515
55.053692	259.021393
66.046288	943.70752
67.040901	97.61274
79.054939	242.533981
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112.053085	40.269531
115.054413	190.443359
117.070152	849.838074
118.071136	84.811226
121.052055	29163.298828
121.064819	311.347931
122.07077	98.024559
131.085968	427.464752
133.101013	12393.959961
136.075912	2658.199219
137.058426	45.196484
184.057739	298.193939
203.817413	57.831249
204.063095	90612.820312
204.080582	1098.564087
204.478195	133.900528
204.486633	173.899185
205.030838	25.36587
205.16745	15.122168
205.383255	30.243702
221.089767	718.131531
381.178833	149.561081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016212999
PEPMASS=287.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LINOGLIRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1
INCHI=InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
INCHIAUX=OPPLDIXFHYTSSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016212999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016212999
SCANS=1516
44.06665	119.682701
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55.05373	232.069748
58.076473	391.157318
65.048477	116.320625
68.057632	657.272522
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101.060379	10.030854
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200.134796	243.302887
200.241531	12.404041
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201.541077	21.070122
202.138885	21.96335
287.187012	3152.436523
287.987305	17.630814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213000
PEPMASS=376.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tidembersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213000
SCANS=1517
56.062351	75.0
59.498814	11.0
70.072411	100.0
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81.075409	62.0
84.085884	701.0
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121.608894	102.0
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134.037979	110.0
140.031097	252.0
168.06163	393.0
182.061356	103.0
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196.082489	629.0
225.119583	804.0
225.983368	11.0
247.178864	11.0
319.113525	96.0
542.350037	11.0
798.347046	11.0
863.200562	11.0
902.513306	11.0
948.111206	11.0
1174.723755	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213001
PEPMASS=347.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RACLOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)
INCHIAUX=WAOQONBSWFLFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213001
SCANS=1518
41.057896	42.735928
42.051762	109.896095
44.067074	127.908173
55.065784	686.271606
56.061668	1013.458008
57.081966	139.135284
58.076271	2864.655029
67.064064	345.534515
68.05777	116.803246
69.07753	120.259644
70.072762	699.405151
82.069595	109.105766
83.077698	94.017395
84.08596	8101.028809
95.053558	57.571148
98.099678	4586.648438
98.10688	62.985424
98.996109	32.159973
99.004066	61.923405
110.098557	332.664154
112.095337	20.344046
112.113777	22753.236328
112.125656	301.233612
112.135567	58.116676
112.836227	11.705168
112.844154	36.202461
112.855003	14.444631
112.990814	34.580082
113.233353	33.543068
113.525993	23.813721
126.995773	45.909348
127.123764	91.692345
129.139313	4005.831787
130.138458	55.322849
154.991623	69.60244
162.971527	70.020256
175.942032	187.914764
203.937988	622.927612
218.960831	2544.711426
220.956635	275.997803
345.077026	35.01548
347.092407	2288.880127
347.105682	90.153305
349.084686	242.259705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213002
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adiphenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213002
SCANS=1519
44.066765	1464.567261
45.050346	49.599075
58.076427	59.87756
72.088066	2693.368896
72.097771	101.683723
100.115059	4291.553223
115.056175	20.054823
116.106468	157.307159
118.124649	523.974243
128.06488	95.741005
141.069366	335.263397
151.054016	327.062073
152.062164	6312.258301
152.076675	66.509392
153.225449	11.366021
165.06987	4850.666992
166.070511	59.1558
166.092224	69.311546
167.075211	72.467255
167.085388	28364.914062
167.099792	138.591629
167.109543	38.039627
167.116638	17.365343
167.285416	39.181362
167.909576	41.762375
167.945938	14.153487
168.048737	24.241785
168.099747	122.399307
169.064377	79.228661
239.107132	3229.255371
240.108002	201.108917
312.199615	157.460007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213003
PEPMASS=426.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci 176 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1
INCHI=InChI=1S/C24H31N3O4/c1-16(2)31-19-7-9-21-20(15-19)24(28)27(12-11-26(3)4)23(25-21)14-17-13-18(29-5)8-10-22(17)30-6/h7-10,13,15-16H,11-12,14H2,1-6H3
INCHIAUX=WMLHIIMHGSNIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213003
SCANS=1520
44.06665	62.668137
55.031174	81.741547
65.046844	139.833115
67.064056	32.76569
72.088211	1862.20813
77.04512	408.066498
82.034317	105.163574
91.058319	995.379028
106.045601	118.361549
119.052742	131.58551
121.066139	4543.436523
123.049187	17.632381
123.081726	1306.542114
133.052475	74.510948
134.047562	46.718334
136.040421	168.013626
139.076126	103.434738
147.04393	285.836182
149.071487	101.699158
151.075226	4727.243164
151.08963	104.21991
161.057388	45.255848
162.067993	89.059021
175.052902	111.396431
176.058823	194.612305
201.06662	297.062988
265.073334	132.863297
281.091553	100.762589
293.096436	58.081184
296.093567	64.094109
307.107574	495.399658
307.115204	71.472153
309.086456	2582.213135
324.110748	2638.689697
324.12619	42.88715
339.067474	11.781754
339.116608	90.716911
339.134644	23185.109375
339.153473	33.946056
339.159637	85.474182
339.194244	16.69968
339.93515	16.593946
340.162781	29.173025
340.322906	13.059599
349.156921	110.709236
351.133575	467.142151
351.166382	62.694199
366.157715	695.069702
381.159058	55.872074
381.181396	24881.986328
381.201324	169.529648
381.205566	26.845974
381.214966	24.343369
382.222626	21.849737
382.797546	38.741974
383.19574	35.322868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213004
PEPMASS=352.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinolcaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H29NO2/c1-23(2,20-16-10-11-17-24(20)3)26-22(25)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3
INCHIAUX=FKFABDZLGKRECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213004
SCANS=1521
41.336132	34.509754
42.051338	68.654533
44.066246	391.294373
55.06662	477.734192
56.061642	231.792587
58.076584	342.312531
65.044281	34.62188
67.062935	1809.651855
68.057861	506.310883
69.077843	196.731567
70.072914	1553.522339
72.087975	151.492447
81.075348	618.437439
82.070091	622.722717
83.091202	178.65654
84.085518	965.873291
84.090981	26.03274
96.084221	1216.193726
97.09201	1249.697876
109.102867	1154.887451
110.098419	3194.032715
110.114059	13.929355
112.114616	1364.941162
124.113052	3224.386963
125.120705	5663.253906
125.129845	134.669052
138.12709	107.374008
140.096161	17.249483
140.134033	34.635857
140.143845	21208.501953
140.15564	164.082047
152.061813	266.843414
165.069199	199.881439
167.085495	1304.317871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213005
PEPMASS=330.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O
INCHI=InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)
INCHIAUX=LMUVYJCAFWGNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213005
SCANS=1522
43.035931	77.176498
46.08128	39.919281
91.055443	15.938904
123.082535	58.929016
146.061417	25.295107
152.061874	60.008801
167.07341	63.95694
179.072937	91.787071
204.080551	95.896469
209.106644	49.253265
214.043854	67.722023
239.051498	248.005936
239.081177	60.912548
241.052322	79.712387
255.065186	45.23048
256.07785	89.46022
266.065033	44.630493
284.071808	2233.360352
285.044312	180.658142
302.071472	31.895979
330.057343	65.278748
330.064911	1248.819336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213006
PEPMASS=389.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RSV604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O
INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)
INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213006
SCANS=1523
77.045326	205.802185
77.052284	69.207512
102.036453	58.376286
104.051544	276.945251
110.041565	41.076511
112.056702	48.157879
129.045776	458.015411
132.044388	567.927002
132.054489	31.320545
180.078979	27.45698
207.091339	6710.741699
207.10434	67.597664
234.075348	71.661255
234.102844	781.101318
235.086792	4743.620605
236.097153	29.467196
260.078522	72.440552
278.094391	112.599747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213007
PEPMASS=437.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBA-354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3cnc(-c4ccc(OC(F)(F)F)cc4)cc3)COc2n1
INCHI=InChI=1S/C19H15F3N4O5/c20-19(21,22)31-14-4-2-13(3-5-14)16-6-1-12(7-23-16)10-29-15-8-25-9-17(26(27)28)24-18(25)30-11-15/h1-7,9,15H,8,10-11H2
INCHIAUX=ZXSGSFMORAILEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213007
SCANS=1524
89.042931	66.650673
116.050514	64.293854
128.064072	94.357216
155.068817	58.613529
159.057861	82.614479
192.082413	69.042343
225.055191	56.433056
251.123291	78.250679
252.062744	4269.900391
278.078217	2621.666504
279.074677	69.23513
294.076416	47.778011
332.103821	72.486328
378.16214	28.227621
407.095825	220.955978
437.109192	296.690582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213008
PEPMASS=354.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinfamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1cc2c(cc1)N(C(=O)C(Cl)Cl)CCC2)c1ccco1
INCHI=InChI=1S/C16H13Cl2NO4/c17-14(18)15(20)19-7-1-3-10-9-11(5-6-12(10)19)23-16(21)13-4-2-8-22-13/h2,4-6,8-9,14H,1,3,7H2
INCHIAUX=SBJGFIXQRZOVTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213008
SCANS=1525
39.042961	106.0
43.036095	116.0
56.472153	11.0
57.082539	83.0
59.05883	82.0
67.025482	89.0
71.463257	98.0
89.504364	116.0
94.993851	86.0
95.016296	10406.0
95.029495	339.0
95.058144	37.0
95.087242	130.0
95.211319	11.0
95.398354	49.0
95.757599	15.0
95.851364	33.0
109.066818	80.0
125.063957	106.0
131.088791	123.0
139.075607	93.0
160.523666	43.0
160.774475	11.0
171.428284	11.0
181.381729	11.0
191.140228	97.0
265.15976	21.0
295.170929	91.0
312.021362	76.0
354.021637	142.0
688.153015	11.0
792.712036	11.0
1200.339966	11.0
1263.702393	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213009
PEPMASS=535.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aprepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)
INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213009
SCANS=1526
42.322491	112.0
43.037125	119.0
43.174171	23.0
44.065609	95.0
55.042057	103.0
56.061523	706.0
59.047787	119.0
68.937508	206.0
71.056351	97.0
80.105576	11.0
83.041199	123.0
83.065529	119.0
98.037895	1855.0
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99.035332	90.0
99.060341	35.0
104.059425	126.0
109.047188	1108.0
112.047287	151.0
122.041191	1177.066895
122.052628	140.0
123.026215	1147.0
123.050606	66.0
123.063705	200.0
123.760674	50.0
124.441246	60.0
129.797318	83.0
134.052185	284.0
137.099045	111.0
141.080353	241.0
149.059464	34.0
150.071579	1232.0
151.05838	81.0
151.071899	64.0
152.048325	24.0
159.088211	128.0
162.063522	103.0
162.069519	122.0
164.051865	713.900024
176.165543	11.0
178.065948	397.0
179.020401	16.0
179.062424	150.0
179.073883	12798.0
179.085556	85.0
179.09816	94.0
179.754547	41.0
179.872482	24.0
179.899323	37.0
180.005219	25.0
180.283478	12.0
181.316162	36.0
181.584839	62.0
189.567047	30.0
192.005432	82.0
192.080093	562.0
196.076706	409.0
197.030334	58.0
198.092163	79.0
206.073654	69.0
209.076416	90.0
210.092773	140.0
231.100052	78.0
237.090729	75.0
241.043488	354.0
259.10144	166.0
277.110748	1712.973877
289.23764	11.0
295.119659	56.0
304.849823	11.0
323.217316	11.0
341.448425	11.0
347.216003	132.0
405.19931	112.0
447.238342	56.0
462.252655	60.555046
475.310211	77.0
483.3461	11.0
505.295074	51.0
517.298584	77.0
534.278564	73.0
534.372925	93.0
537.266846	96.0
538.312195	66.0
675.276489	11.0
778.32605	11.0
835.915771	11.0
973.761536	11.0
998.741516	11.0
1060.365845	11.0
1176.059448	11.0
1241.440674	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213010
PEPMASS=381.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8998 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C20H23F3N2O2/c1-13(2)16-6-4-15(5-7-16)10-19(26)25-14(3)18-9-8-17(11-24-18)27-12-20(21,22)23/h4-9,11,13-14H,10,12H2,1-3H3,(H,25,26)
INCHIAUX=IQIKXZMPPBEWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213010
SCANS=1527
43.07214	102.385452
55.066296	378.225189
65.047508	172.494766
66.055267	904.704407
67.050568	422.301819
67.062767	78.479965
77.046638	225.098419
79.05909	243.370651
91.058273	6282.130859
92.051895	251.860031
92.066177	114.930756
93.060989	21612.642578
93.072586	808.076233
94.044495	2034.89563
103.055588	274.694672
105.072113	11851.161133
105.741852	28.385452
107.085831	117.458191
115.055382	189.573929
117.070549	651.06958
120.048294	266.511871
121.030273	71.54921
121.053413	37897.246094
121.066689	341.047058
121.688576	14.239984
121.722824	35.290939
131.085556	604.58197
133.101547	15706.339844
133.110046	86.832748
133.116592	141.734741
135.065399	168.930756
136.076248	2180.756592
176.068863	94.552704
178.122742	269.281403
204.063171	85469.546875
204.081055	1522.914673
204.478226	139.054871
204.487167	167.709473
204.958252	40.541813
205.148041	23.061846
205.275421	43.821861
206.159332	35.832752
221.089249	487.130676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213011
PEPMASS=371.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162895 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N
INCHI=InChI=1S/C20H30N6O/c1-25-19(21)23-20(24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24)
INCHIAUX=QJELOKHPUFMIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213011
SCANS=1528
27.760679	11.0
33.273254	11.0
42.525913	11.0
43.036095	88.0
56.069405	88.0
72.063148	113.0
80.043747	20.0
80.708214	11.0
84.510071	11.0
86.101524	438.0
86.787285	30.0
91.057602	62.0
95.874428	11.0
98.062546	141.0
105.072731	97.0
111.05043	148.0
112.075554	107.0
112.088852	58.0
113.053612	54.0
126.078117	1640.099976
126.089989	130.0
126.796387	89.0
131.04744	115.0
139.496368	11.0
154.109253	715.595581
158.073593	153.0
159.161499	11.0
173.095917	88.0
174.676132	11.0
206.594803	11.0
217.341202	11.0
286.166595	748.0
286.184631	121.0
293.828674	11.0
328.228821	11.0
339.142181	11.0
339.26944	11.0
353.085022	11.0
354.189636	70.0
378.542664	11.0
407.329803	11.0
556.219666	11.0
566.60968	11.0
594.352539	11.0
763.863464	11.0
987.692383	11.0
1163.95874	11.0
1225.352783	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213012
PEPMASS=519.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213012
SCANS=1529
88.535393	11.0
95.597855	11.0
100.02549	111.0
132.681366	11.0
150.0159	59.0
156.438904	11.0
163.024902	247.0
163.992645	93.0
206.003769	60.0
217.063431	87.0
219.984177	165.0
238.027557	74.0
242.008331	95.0
250.024216	80.0
260.023804	104.0
271.50412	11.0
283.020996	11.0
286.033203	93.0
301.041809	113.0
323.737061	11.0
329.040253	95.0
331.014709	33.0
352.026306	98.0
356.072052	47.0
404.990692	27.0
466.126953	11.0
520.067139	64.0
541.311707	11.0
592.087891	11.0
652.74231	11.0
664.269165	11.0
743.836975	11.0
766.661621	11.0
822.816223	11.0
892.499756	11.0
907.61676	11.0
988.403381	11.0
1078.963501	11.0
1156.895142	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213013
PEPMASS=497.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213013
SCANS=1530
42.051678	44.45583
66.043633	110.795227
68.057465	214.823853
70.07196	110.559723
82.071663	139.548691
84.048767	84.371574
95.063828	273.427704
96.04834	229.806137
96.995018	524.65863
104.037773	207.939636
110.061996	280.178467
112.041512	351.328644
114.056259	210.93428
122.048607	1696.069092
122.063019	75.110458
124.040962	128.595276
126.079414	52.132771
137.071335	2304.932617
138.05365	71.217735
140.035797	117.148773
153.064804	62.833672
155.081436	1218.123779
167.046402	622.881775
181.060165	568.323853
182.04567	130.951675
199.07103	2918.664795
227.02977	78.696541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213014
PEPMASS=412.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213014
SCANS=1531
64.789848	11.0
72.932144	11.0
87.059593	139.0
90.610107	65.0
91.317024	11.0
102.541527	84.0
107.023346	632.0
109.038933	89.0
112.704887	125.0
120.292778	11.0
126.054726	105.0
136.062027	108.0
158.095322	62.0
175.037598	282.0
188.093613	194.0
189.091614	121.0
189.100235	484.0
190.107681	790.972717
190.113861	106.936646
191.705215	51.0
201.089859	106.0
203.115005	64.0
203.504669	12.0
204.114029	103.0
206.09845	76.0
206.124557	288.0
218.127106	1109.984009
218.143082	101.0
219.134033	179.0
219.392883	44.0
223.156647	95.0
231.085724	90.0
244.097107	362.84137
244.142853	1110.040771
244.548691	11.0
244.902496	26.0
245.081955	68.0
246.374527	38.0
248.140671	376.243256
262.155609	468.0
285.136108	90.0
287.152618	98.0
307.113617	11.0
312.065735	11.0
344.155701	69.0
371.18042	453.0
371.861938	25.0
375.754852	13.0
412.221741	630.506042
413.20871	103.0
563.45874	11.0
704.949219	21.0
890.24884	11.0
907.578918	20.0
947.879089	11.0
1038.161133	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213015
PEPMASS=390.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213015
SCANS=1532
39.042629	65.841652
41.058037	169.824142
44.066223	963.948853
53.051353	54.897972
55.066452	223.36824
56.061375	935.717163
58.040157	30.702583
59.072025	186.279007
60.055027	86.111214
68.056915	52.027451
68.061241	49.145721
70.036644	336.240295
70.073158	156.024689
74.066818	851.473328
79.060188	729.058716
80.054527	381.446533
81.075378	4641.86084
81.081955	21.680408
82.070175	537.278442
83.091476	37.918247
85.044052	778.690063
87.059654	15991.46582
87.070839	143.493027
87.888954	10.024408
88.05629	125.435341
93.076065	184.063873
96.083672	298.245605
99.058357	1638.058105
100.081726	44.115501
103.057411	94.274429
105.071419	446.717346
107.052299	216.130524
110.037766	94.098663
110.098183	2128.459717
112.077217	61.737843
112.113785	567.82251
113.072891	317.092102
114.091843	64.025131
119.088348	73.198235
121.029861	91.866447
121.065361	355.419434
123.045609	103.945045
123.055092	49.741436
123.080437	31.985489
124.113312	86.821396
125.071922	2782.985107
127.087685	578.483765
127.093658	19.672777
131.08519	72.715279
133.065552	95.837227
135.044724	199.548721
147.045227	62.335117
147.080322	52.966248
148.051834	147.790024
154.122955	129.153717
159.080246	180.341339
164.06868	76.061317
165.102036	472.958221
167.117615	7197.602539
182.128448	59.158798
183.089752	222.030136
184.142944	142.055695
189.091965	313.396881
196.144226	12633.561523
196.154831	14.072193
197.140915	246.715118
206.112915	88.120132
206.118866	198.728134
222.112518	490.690704
222.159073	284.694397
222.164032	77.79361
224.120041	72.940399
224.128357	1215.326172
224.17511	55.612896
226.158142	213.800735
240.169983	553.965027
264.159698	83.667435
304.194305	50.458622
349.200745	177.291977
372.231873	103.330437
390.239746	3516.29248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213016
PEPMASS=388.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1414943-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1
INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
INCHIAUX=ACWKGTGIJRCOOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213016
SCANS=1533
43.035275	19.715979
57.045124	11.04597
77.043312	62.047024
78.042519	19.093496
83.090553	21.409018
89.042923	58.797405
90.050362	1105.165771
91.058678	49.995308
104.05246	69.347198
105.058594	118.851021
107.074356	197.592529
109.068092	52.917313
117.058762	74.705452
118.067802	104.020012
122.040886	153.005371
123.080223	42.704704
124.056854	40.686218
125.040787	283.20224
131.060684	882.054321
132.068756	3156.23584
132.076279	110.012024
132.083252	38.723186
132.090469	27.42938
133.06398	18.403114
134.041092	58.419064
145.076782	135.653381
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149.051163	34.229675
150.034058	88.110756
150.058899	159.466782
152.050644	636.682434
158.068314	31.021231
159.079025	386.468506
161.096313	56.986076
162.036163	21.348276
172.088516	47.98558
175.051727	56.700996
177.047318	50.797707
186.090256	37.941959
187.096497	60.832809
204.055283	31.150953
223.077118	40.162445
241.082779	36.184845
254.10994	28.43556
266.078827	51.422447
266.085846	22.702463
267.093689	20.889273
277.088837	33.73391
279.101471	83.839622
279.108185	129.945053
281.120483	111.69632
282.09848	43.231842
282.104034	53.161678
291.09436	17.978518
291.10202	41.605347
291.107452	73.485764
292.111664	489.640961
295.098511	51.197048
308.101685	13.14285
309.115234	955.61792
310.12204	5424.860352
310.136627	40.040932
310.144714	40.677902
311.031708	10.136488
311.954773	15.383628
324.124329	67.764572
324.130463	22.923359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213017
PEPMASS=400.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213017
SCANS=1534
43.035549	373.340515
44.06665	74.379456
56.061493	130.103424
70.036537	93.829613
75.052116	71.535812
81.037613	93.820587
84.048767	113.277924
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105.072731	73.361847
119.049232	161.735992
121.065689	66.866051
123.044334	57.093399
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150.053894	258.109741
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163.074402	57.733757
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175.062973	72.905334
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220.081421	67.044052
220.094116	106.472786
222.104721	88.114174
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225.09288	122.952919
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235.073181	65.081833
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236.115692	67.438744
238.10083	80.822823
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240.077393	216.57283
242.096298	36.062687
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265.086151	170.477005
265.111176	61.61034
267.101318	567.984314
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268.110107	76.023361
269.082092	76.778954
269.11792	57.529964
270.088287	151.008133
270.116821	150.289185
270.125885	203.581467
276.12619	61.839161
277.088013	106.075951
278.095306	547.116272
278.113464	72.584801
279.063721	117.085403
280.099579	76.93248
281.118195	699.977844
282.124695	2073.29248
283.095612	334.052399
284.104462	167.010971
284.125519	79.991226
285.111542	1057.166748
286.120819	163.222443
287.093109	90.309082
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293.079041	69.636803
294.08847	281.042206
294.112701	311.458984
295.09552	748.958618
295.105011	79.115761
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295.122192	352.528839
295.134247	58.309776
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297.110504	187.966782
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298.12027	665.290405
298.138031	126.811546
298.145447	708.608643
299.128296	162.482529
301.143463	60.611835
302.113129	235.814072
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308.128448	174.145599
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309.115997	577.661072
309.133301	235.676437
310.110565	616.55658
310.120941	2800.221436
311.092834	832.486877
312.114868	66.31163
313.110016	359.214813
313.144531	838.365173
314.100586	160.549774
314.140137	177.952942
315.126221	81.152596
316.157806	419.690765
320.094086	87.942627
323.134003	103.387825
323.147766	129.37149
324.123322	248.038635
325.109467	101.162529
326.103271	76.885849
326.115662	1365.325073
326.130554	123.127022
326.139221	1423.883911
327.124786	113.183777
328.118561	773.657166
329.139984	122.426636
330.170288	61.492077
336.127411	115.35881
338.100555	62.151035
338.143463	124.977615
339.144043	238.487137
339.151215	124.234589
340.152161	483.377441
340.15625	237.562912
341.132996	298.73291
341.140137	1258.177856
342.13443	547.741272
343.132843	81.169502
350.14032	266.729279
352.117188	128.057404
352.125854	85.328796
354.128601	90.257309
354.17099	166.135971
357.158508	288.069977
358.166504	3031.912354
366.139282	114.436104
367.141571	237.552689
382.167938	667.164429
400.176025	2873.901367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213018
PEPMASS=422.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213018
SCANS=1535
364.118347	141.541672
394.162323	295.255463
422.162567	211.020554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213019
PEPMASS=320.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccno3)cc2)C(=O)O1
INCHI=InChI=1S/C15H14FN3O4/c1-9(20)17-7-11-8-19(15(21)22-11)10-2-3-12(13(16)6-10)14-4-5-18-23-14/h2-6,11H,7-8H2,1H3,(H,17,20)
INCHIAUX=IYJPTJXPJVTGRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213019
SCANS=1536
43.035065	144.265411
56.061504	649.524963
115.054489	106.368813
134.039795	79.922035
135.049271	712.361084
141.057007	105.319328
148.057526	125.173904
149.063705	288.370209
150.058228	93.928108
157.076019	228.950516
162.071945	189.12442
169.079407	123.301353
174.05838	268.260986
189.081909	275.125824
191.060638	222.773575
205.079346	171.956589
218.077713	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213020
PEPMASS=514.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213020
SCANS=1537
43.05928	117.391762
44.067547	53.135265
58.076286	9610.113281
58.085751	23.357124
58.752861	14.600119
75.061806	145.30777
118.066238	163.390259
130.064941	361.55954
132.082001	865.922729
144.080948	630.939087
161.105515	485.310822
166.080856	85.817696
167.086365	100.736549
177.100098	128.374496
178.07811	121.733566
179.085327	28520.714844
179.100677	315.836243
179.298691	21.129946
180.18924	19.805063
181.101578	475.335388
181.130173	27.204733
181.438919	24.88932
196.108292	59.673004
196.111343	189.503616
222.091888	1416.454956
253.13327	397.72464
257.12973	155.352814
353.163727	278.922516
355.180664	2159.61377
372.207336	3804.539795
372.235474	41.514767
384.207703	762.910461
398.187378	3126.660156
399.172699	82.714043
412.239136	815.464294
426.18161	32.94743
429.229401	3194.79541
439.210938	92.177834
440.231293	366.043671
457.259064	735.85083
483.237671	125.357323
514.277161	196.227112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213021
PEPMASS=536.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213021
SCANS=1538
151.08432	232.620865
404.175446	78.157295
451.208069	57.306866
461.196106	679.75592
462.188324	41.609337
479.244354	723.879944
480.253418	46.856983
493.216187	23.05662
505.222839	663.048706
506.210571	21.038185
506.221039	159.016937
519.238281	89.25145
519.247253	40.445667
536.263489	10953.036133
536.285339	61.381008
536.293884	96.514648
537.473145	46.615108
538.344971	22.214323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213022
PEPMASS=387.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213022
SCANS=1539
43.035065	64.693916
55.030159	361.127869
56.061459	32.228573
65.046646	80.134453
67.063141	134.029877
69.04184	51.326294
69.079704	75.610649
70.072983	53.575672
78.051575	48.467209
79.060677	75.935074
82.070396	121.597954
89.042931	55.232777
90.049583	95.769127
91.058884	651.940369
92.053818	54.348392
95.032677	546.969604
95.074806	86.492905
96.084099	184.679428
97.048149	26.792414
102.049553	66.790863
103.056892	307.850983
104.06411	849.921509
109.047348	986.55365
113.041336	134.054871
115.057045	124.230675
117.058662	88.366028
117.070419	26.597103
118.041847	63.175037
118.066101	141.262375
119.050201	313.332642
123.025085	6723.921387
123.036003	502.588379
123.064545	14.311279
124.18335	23.903862
129.058655	112.878632
130.066177	402.621674
131.065414	19.295855
132.081177	622.034485
133.052032	62.887428
134.074265	239.700195
135.060852	490.981171
141.070053	43.869957
143.072708	149.681915
145.043411	39.220058
146.052826	102.791435
146.059906	144.651123
146.069565	23.210159
146.094025	132.592072
147.061722	191.120087
149.038605	85.267654
149.077347	87.268784
150.05545	87.828148
153.070633	27.297636
155.073227	53.522045
156.081314	99.407669
157.089325	151.829208
157.099899	50.719055
158.099182	134.177963
161.076874	60.279972
163.055069	199.879425
163.091675	232.69574
165.070236	253.552551
173.076431	77.845322
174.091385	227.992096
177.070572	527.689941
177.07959	115.320107
178.101822	36.004475
180.064224	109.473259
181.088699	103.337585
186.128174	384.535095
186.135239	19.378502
187.086319	202.206711
189.065277	55.92292
191.086731	1241.555542
203.109283	157.541931
206.101471	26.386183
207.099808	51.890919
218.097702	61.641552
220.112259	1217.893921
222.129181	65.005516
227.081589	243.816422
231.111328	54.411392
290.135254	100.257164
291.134583	39.745903
291.141876	123.312782
308.143982	282.825958
309.103302	38.519634
309.151611	1774.489014
312.106506	29.015141
324.141388	67.424133
337.134674	655.221558
338.141754	1612.821289
339.136383	48.225449
339.149017	285.094574
355.14566	11856.025391
355.166809	168.997162
355.179779	23.766722
355.197296	28.992596
369.162598	100.214333
385.156097	86.22628
387.171844	1582.404053
388.170654	44.480476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213024
PEPMASS=412.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iomazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1
INCHI=InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=FRIZVHMAECRUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213024
SCANS=1541
42.052227	814.831543
115.044197	156.513809
129.059021	285.372253
154.050903	241.387283
155.058365	404.09082
170.046738	583.710449
183.077866	132.647675
184.063782	492.883606
296.956268	126.285217
308.949554	228.511414
322.933563	145.602936
324.947815	1621.07312
336.948212	1597.536987
337.978058	1289.994507
365.973846	6231.921387
365.997162	87.079346
383.985199	1408.901245
412.014404	180.703369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213025
PEPMASS=385.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resibufogenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3coc(=O)cc3)CC3OC312
INCHI=InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3
INCHIAUX=ATLJNLYIJOCWJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213025
SCANS=1542
53.051052	53.557312
55.030106	46.305607
55.0667	187.065582
65.047699	120.073212
67.062874	217.782074
67.067467	53.259415
77.043716	131.925735
79.060387	349.818176
81.07531	187.454437
83.090508	70.446236
91.05822	249.957108
93.073997	317.84137
95.052734	189.661209
95.089134	325.20282
99.009926	84.141754
105.071373	379.698761
105.07756	41.731579
107.087494	374.056061
109.029327	76.005699
109.033752	33.300476
109.101982	169.960037
117.072922	73.131966
119.087196	254.035751
121.065071	131.770248
121.101357	107.709099
123.044548	110.181183
123.080956	60.393013
128.061096	29.262695
129.070465	136.574738
131.05043	33.89072
131.086288	133.391068
133.101944	241.493835
135.116104	57.069847
143.086075	213.932373
144.056366	22.230467
145.10112	226.962555
147.118256	215.106384
149.132339	112.71331
151.038834	39.473186
153.054169	41.962681
157.101135	76.843842
159.079636	88.621346
159.117386	81.653091
161.133179	212.270325
163.076279	103.505104
169.10173	10.924713
171.080078	42.789402
171.116501	88.132187
173.095917	54.641125
173.130814	90.045212
175.149734	57.771152
177.094894	92.68811
183.078934	58.676933
199.147797	42.447212
201.161575	67.014816
203.068939	47.979691
205.090408	57.318466
213.08989	79.203003
215.141281	49.362835
249.125366	28.81683
253.194382	260.221863
255.211777	100.889969
307.212708	49.82169
321.221252	22.029139
331.207825	58.037548
339.234741	29.233036
349.215912	59.993923
349.224731	33.27737
367.224426	57.307869
367.234589	22.561434
385.241333	61.470707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213026
PEPMASS=405.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lovastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213026
SCANS=1543
29.678568	110.0
33.503517	112.0
41.057507	256.0
43.035065	109.0
45.049358	105.0
46.080215	145.0
55.030415	236.0
55.06678	345.0
57.516293	111.0
65.368683	146.0
67.026772	122.0
67.062767	455.0
67.066628	94.0
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69.004013	103.0
69.078133	453.0
71.01944	649.0
71.057068	411.0
77.044487	323.0
79.060425	2219.0
79.066162	92.0
81.075653	1582.383423
83.05423	708.0
85.052277	77.0
85.069656	182.0
91.051613	79.0
91.057747	1260.0
93.07338	503.0
95.053558	113.0
95.088768	234.0
97.06826	240.0
99.083786	77.0
103.057411	117.0
105.045372	77.0
105.071693	2797.718994
107.018211	106.0
107.087959	1183.0
109.102905	90.0
111.045471	115.0
117.071007	615.0
119.087723	1679.024048
121.063965	116.0
121.074333	82.0
121.103012	525.0
123.081963	123.0
125.060448	126.0
127.05471	119.0
128.065079	431.0
129.055832	147.0
129.063202	162.797714
129.070175	611.202271
130.079803	308.0
130.088837	108.0
131.085144	2221.0
133.101486	693.0
135.081879	100.0
135.091003	101.0
135.117599	216.0
136.705811	92.0
139.533463	103.0
141.070053	97.0
142.078522	590.0
142.086655	137.0
143.071198	98.0
143.085785	3847.026611
143.097488	105.0
145.101013	1568.0
145.108231	204.0
147.116074	396.0
154.077423	302.0
155.085953	888.600952
157.099854	1998.0
157.117355	129.0
159.117218	2522.285889
161.09523	278.0
163.076797	81.0
163.106888	130.0
165.126953	98.0
167.084335	96.0
168.092789	191.0
168.24147	88.0
169.100677	1023.438843
169.2146	82.0
171.11499	943.773682
171.122467	251.226318
173.131424	3342.702637
175.110245	105.0
177.090958	177.0
179.102371	193.0
181.10051	94.0
182.107971	115.0
183.117142	692.681824
184.107849	121.0
185.121506	120.0
185.13118	654.875
187.146408	144.0
189.092072	397.0
191.108276	319.0
194.104736	100.0
195.117599	171.0
197.130875	214.0
199.146896	2874.329346
201.16452	940.0
205.121048	109.0
207.116608	121.0
209.115021	82.0
209.13092	139.0
211.110916	244.0
211.147827	502.0
211.154984	187.0
213.163559	108.0
215.179337	196.0
223.148087	1003.105896
225.125076	180.0
225.163361	2538.433594
226.169586	203.054138
229.123764	230.0
236.143677	97.0
237.158447	104.0
239.178284	613.296692
241.19783	89.0
243.140915	121.0
243.173965	952.189026
249.163406	667.051941
257.149628	100.0
267.1698	206.789841
267.178925	523.127563
270.162628	87.0
285.184967	684.064941
291.156006	122.0
303.197845	203.0
375.246582	115.0
404.241943	113.0
405.259186	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213027
PEPMASS=506.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bardoxolone methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3
INCHIAUX=WPTTVJLTNAWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213027
SCANS=1544
25.088385	11.0
43.034035	112.0
49.63361	11.0
53.050213	45.0
71.093414	124.0
83.054077	132.0
93.073631	100.0
95.088768	90.0
107.086922	228.0
109.102654	270.0
121.101982	86.0
122.382538	20.0
130.065857	107.0
133.101395	116.0
144.091187	89.0
146.119263	126.0
155.084457	106.0
160.078232	79.0
161.133133	142.0
161.139114	68.0
163.149002	118.0
165.12291	136.0
173.131058	99.0
174.089188	107.0
175.11232	52.0
177.164902	298.0
200.106644	101.0
203.141861	87.0
203.179916	91.0
227.144135	90.0
237.148773	83.0
238.126923	84.0
254.156235	99.0
294.181458	72.0
332.290375	34.0
333.207184	89.0
352.695557	11.0
358.223969	103.0
362.424652	11.0
387.493347	11.0
400.263489	84.0
400.612335	11.0
438.275848	67.0
446.306152	411.016754
468.109344	11.0
487.845367	11.0
505.393951	68.0
531.273254	11.0
636.821777	11.0
652.726257	11.0
664.80365	11.0
677.809326	11.0
714.371765	11.0
720.092407	20.0
766.974792	11.0
919.657043	11.0
998.265015	11.0
1128.897949	11.0
1197.054932	11.0
1285.21582	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213028
PEPMASS=371.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162895 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(NCCCOc2cccc3c2CCC3N2CCCCC2)nc1N
INCHI=InChI=1S/C20H30N6O/c1-25-19(21)23-20(24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24)
INCHIAUX=QJELOKHPUFMIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213028
SCANS=1545
42.031548	248.514557
57.042919	231.412125
59.045895	113.021454
72.053932	429.422394
79.053169	74.573051
83.046654	135.394211
84.054771	603.435181
86.095695	4625.269531
96.055046	57.041756
97.062935	99.10968
98.059639	113.937088
99.053764	94.259247
110.071457	614.096313
111.055771	153.512405
112.059151	100.133194
112.073944	417.369171
113.069077	2345.452881
115.053688	663.286377
117.069817	816.640381
125.081192	183.361771
126.076859	31257.634766
126.094795	111.43856
126.766106	23.068146
127.074623	461.658875
127.120949	12.978802
131.047791	137.251175
132.058167	126.967285
137.082855	93.611374
139.083939	264.547791
143.060623	82.390633
145.064682	1143.289551
154.080826	63.805645
154.108673	10842.464844
154.122604	45.71912
155.105209	185.002365
158.072525	150.528519
173.096268	969.391113
286.165985	6597.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213029
PEPMASS=287.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LINOGLIRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1=NC(=Nc1ccccc1)N1CCOCC1
INCHI=InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
INCHIAUX=OPPLDIXFHYTSSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213029
SCANS=1546
39.019974	117.24807
44.048103	127.557266
50.013229	211.479446
51.021141	769.605652
55.040428	451.364929
58.063766	1020.946777
65.037109	326.328186
68.048286	1623.390503
69.043289	1033.794556
70.063065	655.682129
72.043556	111.577301
77.021164	50.996662
77.026405	91.154594
77.037605	30273.794922
77.047867	261.177979
77.298477	14.392655
77.822174	23.812017
78.046539	453.71048
81.056099	1861.040527
82.05162	201.27478
83.071274	112.147919
84.079872	333.908844
86.05909	2818.730957
91.053436	527.062378
92.047966	930.621948
95.04847	999.249329
97.075325	5168.728516
97.081993	151.748596
103.04155	388.243713
104.04879	14372.615234
104.058411	128.63739
104.065948	119.778633
105.044083	958.145874
106.06485	1046.061401
109.075874	145.704163
117.043663	1513.526489
117.054657	177.522858
118.065277	1015.961243
122.069336	106.382637
124.086479	5411.160645
128.048218	305.20697
131.060928	303.311493
143.061325	650.191345
144.083405	75.392654
145.065399	86.530563
145.07579	11628.207031
145.090088	116.534843
157.074966	359.401642
158.070831	786.770752
175.123016	463.814728
189.102615	18003.939453
189.116867	147.483612
190.122452	59.855415
200.078323	64.660759
200.087204	40.033382
200.118408	52783.011719
200.13385	226.122299
201.086197	67.84874
201.097107	31.389317
201.265961	49.020031
201.667679	33.0
201.755127	35.392654
287.187317	4632.470703
533.368103	16.006678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213030
PEPMASS=347.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RACLOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
INCHI=InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)
INCHIAUX=WAOQONBSWFLFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213030
SCANS=1547
42.031776	353.739075
44.04763	99.87558
46.063351	72.310295
55.052471	808.696594
56.047848	1273.258179
56.482208	12.034087
57.06818	108.60865
58.063652	4175.623535
58.069649	89.840256
58.073994	79.850121
67.052887	306.752533
69.053535	59.629841
69.067795	176.718048
70.063461	437.299011
82.064476	305.480255
84.07991	9967.927734
84.089447	86.303902
85.064026	48.383472
96.080666	145.900177
98.096085	5897.477051
98.108719	67.561852
98.901054	27.630049
98.998787	96.927643
99.379784	18.779421
100.994499	28.81352
110.095741	647.459778
112.08741	53.924038
112.111603	27232.996094
112.12471	167.023453
113.460182	13.691547
127.121796	19.22274
129.138535	3998.928223
132.960251	19.028862
162.951263	55.231289
175.941895	140.584
203.938095	1339.209473
205.928329	76.884903
218.960831	3099.346924
218.979523	18.354799
220.95723	812.563538
347.092468	2809.052002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213031
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adiphenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=JGOAIQNSOGZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213031
SCANS=1548
34.124008	11.0
40.129559	11.0
44.046589	122.0
46.454346	11.0
48.0784	20.0
49.6772	11.0
70.780518	11.0
72.078751	293.0
75.388214	11.0
85.090103	110.0
93.994347	11.0
100.111481	770.0
116.223038	11.0
118.122063	78.0
151.050644	124.0
152.061798	902.824341
153.732056	38.0
160.651245	11.0
165.06929	679.0
166.087296	12.0
167.086044	2949.0
167.812241	21.0
168.900467	19.0
169.353912	40.0
178.37001	11.0
208.364487	11.0
230.105972	11.0
239.105225	376.0
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241.112885	58.0
255.902267	11.0
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284.412689	11.0
313.360016	12.0
313.960846	11.0
327.949951	11.0
341.546997	11.0
430.622131	11.0
431.639618	11.0
447.484222	11.0
491.035339	11.0
573.667969	11.0
639.210205	11.0
654.549377	11.0
662.432678	11.0
672.723816	11.0
725.352478	11.0
763.470703	11.0
829.103943	11.0
880.808533	11.0
1001.236084	11.0
1009.622681	11.0
1134.556396	11.0
1194.169556	11.0
1244.403564	11.0
1248.817749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213032
PEPMASS=426.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci 176 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2nc3c(cc(OC(C)C)cc3)c(=O)n2CCN(C)C)c(OC)cc1
INCHI=InChI=1S/C24H31N3O4/c1-16(2)31-19-7-9-21-20(15-19)24(28)27(12-11-26(3)4)23(25-21)14-17-13-18(29-5)8-10-22(17)30-6/h7-10,13,15-16H,11-12,14H2,1-6H3
INCHIAUX=WMLHIIMHGSNIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213032
SCANS=1549
51.021278	70.604088
55.016277	115.268784
57.056458	73.143883
65.037041	135.306793
70.064278	72.338348
72.079567	1938.522339
72.089714	61.743912
77.036926	527.503784
82.027451	95.836426
91.05307	730.91333
91.059937	43.063229
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103.052948	41.344284
105.032578	82.714745
106.040337	46.780735
108.055634	121.158829
109.058304	52.151554
119.047356	35.699112
120.044708	56.219345
121.064278	4688.797363
121.076317	123.884621
123.043098	47.561672
123.079712	1022.177307
128.048294	57.048546
136.038071	183.647568
139.077164	238.362747
145.039322	47.355476
147.042877	81.84729
148.035675	66.809364
148.051163	229.767288
149.070602	185.875977
151.074814	4670.570312
151.082809	30.454535
151.088242	43.801594
151.097107	18.16103
152.220734	19.259443
161.059326	37.048309
162.066971	105.368896
176.058014	286.31842
199.048233	47.702961
201.067169	309.696503
227.079437	35.585945
265.075653	116.180061
281.052063	97.436874
281.095184	118.848274
293.091095	81.053558
295.105865	71.012878
296.076508	57.270733
307.106232	610.37677
309.087555	2828.808838
323.105225	160.859619
324.110809	2596.937012
338.128143	72.188019
339.11972	22.117928
339.134308	26461.984375
339.154694	169.14827
339.27594	10.78377
340.169647	24.231798
340.424622	18.20722
340.784058	12.068501
342.389282	27.339111
342.441589	12.86865
349.155182	156.427063
351.122131	18.42959
351.132904	485.909821
366.159973	1209.591187
368.147705	43.912594
381.153107	65.937202
381.181091	27289.400391
381.20282	149.323303
381.490936	13.612513
382.213348	42.148975
382.317291	10.500701
382.672943	33.731037
382.963226	21.133043
383.228027	43.490807
383.77655	19.402454
384.044434	11.941827
426.244049	34.573547
427.242462	18.932934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213033
PEPMASS=330.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1N=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)NC1=O
INCHI=InChI=1S/C16H12ClN3O3/c1-9-16(21)19-14-7-6-10(20(22)23)8-12(14)15(18-9)11-4-2-3-5-13(11)17/h2-9H,1H3,(H,19,21)
INCHIAUX=LMUVYJCAFWGNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213033
SCANS=1550
55.016178	184.186554
59.059097	34.609825
77.038818	54.836552
90.032639	32.99641
91.049736	72.324074
92.045738	30.162853
102.033279	45.777485
103.04081	51.269161
103.053833	105.061729
104.04953	130.113907
105.068726	64.28125
116.048058	204.617355
117.056976	356.431854
128.049774	167.097397
129.044586	114.460274
138.010788	300.44754
138.018356	46.934158
144.030609	38.410988
144.068359	88.912354
149.015289	173.606613
151.053589	69.401222
153.07135	27.878202
165.06926	27.021292
166.065659	84.20089
172.062897	53.751038
172.066742	44.790012
178.063843	168.638077
179.073166	556.774353
191.073563	45.251511
192.076614	16.843281
193.087723	274.537689
194.082825	31.645529
196.077072	52.725811
201.054413	60.78096
204.080002	672.97467
204.086441	45.908772
205.076813	85.77607
206.062393	36.630684
209.106461	179.644958
210.092148	33.842598
213.033295	64.187271
214.042419	857.727661
219.086823	43.818787
220.075607	113.584106
220.098038	146.294495
221.105988	336.741364
223.111954	31.420738
225.065842	68.663498
227.052322	27.138292
229.054428	66.984871
230.036987	252.097763
237.101379	327.990509
238.040863	212.730637
238.04718	123.513016
239.037674	41.604317
239.049637	778.689697
240.037186	38.990719
240.046707	148.816711
240.076935	61.016037
241.029572	47.67231
243.040924	23.333622
248.092712	77.737091
255.068359	103.170258
256.040466	63.88583
256.073456	467.061035
259.026154	81.125816
265.052612	27.92547
265.096283	160.663132
266.059631	254.146317
266.068726	35.634552
270.046722	31.119904
283.064392	240.05452
284.071106	12514.62207
284.091034	59.47493
284.101471	29.066973
285.042999	862.203979
285.085052	56.135822
285.36438	19.623392
285.863373	18.471437
286.036469	72.553284
286.054688	65.71933
286.293274	26.02844
299.059814	148.340744
301.060944	54.195736
302.069641	435.266113
312.053619	59.460129
313.056946	68.730804
330.064209	7909.567383
331.052612	67.707291
331.074341	38.82774
332.049164	64.29364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213034
PEPMASS=497.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213034
SCANS=1551
37.44949	11.0
42.58593	11.0
46.992294	119.0
54.783829	11.0
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94.026329	100.0
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104.03566	90.0
106.030006	107.0
109.075874	106.0
110.007935	126.0
110.059174	537.0
112.018547	121.0
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120.736137	11.0
122.02874	24.0
122.047249	1120.987671
123.031883	110.0
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124.990791	138.0
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130.780655	121.0
137.070129	1839.604126
137.087494	97.0
137.739243	70.0
138.054504	150.0
140.03627	67.0
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153.064285	160.0
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154.047684	103.0
155.080887	748.0
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167.044724	283.0
167.054199	102.0
168.370193	11.0
170.233948	11.0
171.075165	99.0
175.017166	153.0
181.058411	686.0
182.04245	688.0
193.034576	47.0
199.031113	102.0
199.064835	187.879227
199.07132	2507.12085
199.80072	27.0
200.676376	41.0
202.708389	11.0
203.765213	11.0
203.993958	52.0
219.03299	100.0
221.045898	127.0
236.023468	105.0
255.045029	191.0
276.260895	11.0
277.14917	11.0
283.044952	73.0
305.03363	75.0
323.05072	78.0
324.058105	134.0
328.393829	11.0
372.4375	11.0
418.991425	72.0
463.979736	11.0
499.184998	11.0
558.808594	11.0
702.706909	11.0
756.352844	11.0
808.484863	11.0
1139.449951	11.0
1224.80127	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213035
PEPMASS=519.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flomoxef [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21
INCHI=InChI=1S/C15H18F2N6O7S2/c1-29-15(18-8(25)6-31-13(16)17)11(28)23-9(10(26)27)7(4-30-12(15)23)5-32-14-19-20-21-22(14)2-3-24/h12-13,24H,2-6H2,1H3,(H,18,25)(H,26,27)
INCHIAUX=UHRBTBZOWWGKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213035
SCANS=1552
163.023956	224.396515
208.05249	78.486137
301.040344	203.428223
329.037231	115.40773
345.031006	134.979507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213036
PEPMASS=390.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213036
SCANS=1553
41.036812	111.186592
42.032112	27.887783
43.038849	50.449581
44.048328	435.008057
53.036308	34.144852
55.051464	190.442017
56.04818	1119.357666
58.063763	91.263306
59.059555	174.407791
65.563042	35.233315
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70.064621	118.663818
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74.058823	1265.022827
77.038086	98.969398
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80.048454	228.087219
81.068993	4444.397461
81.080002	66.728928
82.063461	440.499969
83.083435	96.831802
85.038979	822.59436
85.047279	45.574306
86.059212	26.59926
87.023361	43.594456
87.042595	61.875092
87.054375	14496.119141
87.06205	43.711941
87.066681	115.833496
87.762329	16.598713
87.785828	13.432446
88.051277	57.294502
91.053642	162.345032
93.069099	208.438004
95.049255	35.341984
96.079445	344.380707
98.096611	118.478867
99.055038	1881.781616
99.061508	25.347044
99.069	80.264107
105.068939	341.518982
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110.095886	2158.468994
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112.111389	628.500061
112.120216	77.907623
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121.027306	111.299179
121.065948	122.43856
123.04393	114.712891
124.112823	52.405075
125.070869	1988.362793
127.08651	580.018799
131.047745	108.273102
133.065933	94.799889
135.043991	168.486038
136.112396	86.090576
138.128448	42.534111
145.066269	143.596664
147.044632	46.046879
147.079895	133.411957
148.053253	229.489243
151.076477	18.210855
154.121628	87.642143
159.081467	57.458927
163.076385	88.239471
165.101913	395.867279
165.108398	77.152786
167.108704	61.538319
167.118011	6693.58252
167.132126	51.904755
167.14006	64.855583
177.092621	91.478531
182.125961	50.524902
183.090225	41.5079
184.095581	43.914574
184.143936	169.493881
189.090881	216.20932
196.132431	51.98444
196.14447	13593.875977
196.160126	107.883034
197.141022	11.204436
197.206879	17.00185
197.313522	20.05698
206.119461	163.978561
222.111069	750.049927
222.161652	625.880981
224.128983	1333.124878
226.155029	235.869019
240.17067	612.827026
263.152344	73.714928
304.189423	381.554047
349.194183	20.270069
349.200684	84.996262
373.206787	42.071022
373.216888	69.085724
390.238403	3306.742432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213037
PEPMASS=412.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4OF60VUF7O [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOc1ccccc1OCC(O)CNC1CCC(N2CCNC2=O)CC1
INCHI=InChI=1S/C21H31N3O4/c1-2-13-27-19-5-3-4-6-20(19)28-15-18(25)14-23-16-7-9-17(10-8-16)24-12-11-22-21(24)26/h2-6,16-18,23,25H,1,7-15H2,(H,22,26)
INCHIAUX=DNLMZBKEGBCIFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213037
SCANS=1554
65.022385	56.918766
107.020683	727.852478
108.039528	48.864136
121.037033	74.806213
188.09137	78.396049
189.09935	192.868637
190.106583	787.053345
203.116104	85.470505
206.126556	194.200455
218.127167	1265.61792
218.14212	20.984999
219.122543	93.173798
244.09433	925.235168
244.143433	860.184326
248.139435	109.589111
262.147003	111.454559
262.153351	326.351471
371.181854	252.006958
412.219635	1300.562744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213038
PEPMASS=377.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5alpha-Hydroxytriptolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C12OC1C1OC13C1(OC1CC1(O)C4=C(CCC13C)C(=O)OC4)C2O
INCHI=InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3
INCHIAUX=OKRSVUYYCJPECG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213038
SCANS=1555
43.015949	154.426727
55.015419	69.818123
57.033375	49.26086
67.052925	52.584969
69.068542	45.584869
79.054428	66.49855
81.071617	63.562206
83.048576	80.932228
85.027	43.753613
91.053375	220.744202
97.026535	42.513874
103.054985	33.979282
105.068626	104.208603
105.073128	30.883009
109.063919	110.416153
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111.044243	50.660831
115.051155	97.546127
115.074501	48.227211
117.069626	165.325806
119.048927	52.850307
119.083351	44.271076
128.060623	115.06015
131.082703	128.119293
135.043976	71.607376
141.06897	81.749481
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151.07547	49.386524
155.061066	70.662491
155.086639	78.834526
167.08342	48.921082
171.080917	90.569382
173.095306	40.464149
217.085861	23.798618
377.160614	221.366669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213039
PEPMASS=388.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1414943-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2nc(Nc3cccc(CS(C)(=N)=O)c3)ncn2)ccc(F)c1
INCHI=InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
INCHIAUX=ACWKGTGIJRCOOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213039
SCANS=1556
70.039116	100.359703
77.037712	81.60627
89.038277	164.592407
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104.049049	162.884644
105.056297	304.349213
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116.0494	126.436226
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122.040398	410.843018
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131.060684	1611.915527
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132.06778	6732.883789
132.08139	219.280182
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133.088028	54.668438
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134.038345	88.176384
134.774796	18.276962
137.040588	80.951851
145.07579	225.07692
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150.058853	342.975067
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153.04834	100.430672
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160.042236	99.699341
160.077271	75.301521
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250.075836	61.95282
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292.112152	549.602722
309.115173	2600.346191
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310.106201	114.143456
310.12207	12952.507812
310.140259	99.578529
310.149353	38.475163
310.169006	11.888548
311.74292	10.437394
324.124054	149.311401
325.123138	36.99461
388.118011	60.02935
389.123535	21.267159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213040
PEPMASS=400.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213040
SCANS=1557
43.015453	242.994492
60.043049	93.278664
75.043159	85.683556
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100.039818	78.536163
106.042938	53.062035
119.048943	76.344391
121.064529	45.943764
123.045731	70.270721
125.05954	72.659225
130.040649	54.73027
133.051437	273.25589
137.057648	300.875397
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139.03952	77.071068
145.06308	78.070892
147.066803	74.631775
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152.069534	128.583618
160.076721	73.847336
165.074631	38.149143
169.06279	74.330849
173.058716	82.056084
176.071075	101.500954
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183.080017	151.951157
188.084274	80.406944
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190.087189	62.561531
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203.092346	109.563507
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223.071976	72.491585
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234.068008	70.118011
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264.1008	89.921906
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273.112946	128.685257
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281.117676	538.923218
282.124847	2025.685791
283.095612	581.369568
283.120758	124.727058
285.112244	1229.189331
286.10965	190.183151
287.090759	153.092514
287.125092	86.655952
292.107056	133.465851
293.117981	54.937149
294.088013	305.13446
294.106506	247.56398
295.096039	921.417297
295.102753	74.685829
295.119812	481.313293
296.086212	91.134323
297.112335	157.139954
298.119751	826.736938
298.144531	593.014526
299.111755	84.444351
299.129211	126.043213
300.101746	97.681618
300.121338	281.340851
302.114807	189.584274
306.114136	75.792809
307.120392	169.895187
308.105835	106.492691
308.128815	351.451752
309.102325	79.623276
309.111847	826.155884
310.106934	424.964996
310.120422	2609.863281
311.09198	848.63031
311.106812	110.722733
311.115204	386.131927
313.108521	299.527283
313.143707	656.384644
314.103485	136.446747
314.139465	250.850632
315.115448	182.282913
315.126831	84.860077
316.156464	248.796509
322.145599	66.232918
323.127563	83.568848
324.124176	377.783691
325.103912	83.697891
326.115875	1291.757202
326.138794	1475.378174
326.148773	80.885994
328.117706	621.531616
329.129059	142.354477
329.140961	223.848602
330.166565	82.113487
331.139496	93.727997
336.123138	45.497635
338.134247	133.456772
339.14566	383.654205
340.15506	916.614441
341.138702	1619.254517
342.132996	158.057526
343.148041	85.464264
350.134338	64.378181
352.117371	188.560043
354.168304	170.751556
357.124817	46.154472
357.159302	237.847244
358.164703	2899.587402
367.14212	430.456482
382.165649	799.298645
383.156677	65.276207
400.175262	2734.862793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213042
PEPMASS=320.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccno3)cc2)C(=O)O1
INCHI=InChI=1S/C15H14FN3O4/c1-9(20)17-7-11-8-19(15(21)22-11)10-2-3-12(13(16)6-10)14-4-5-18-23-14/h2-6,11H,7-8H2,1H3,(H,17,20)
INCHIAUX=IYJPTJXPJVTGRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213042
SCANS=1559
43.256863	11.0
48.51503	11.0
56.048931	289.0
79.24942	11.0
81.071861	11.0
101.037811	70.0
163.042953	126.0
185.051514	11.0
190.078278	127.0
215.950073	11.0
225.12056	11.0
260.373718	11.0
324.862732	11.0
444.538788	11.0
480.925354	11.0
572.164246	11.0
606.707703	11.0
684.326294	11.0
713.372192	11.0
740.934021	11.0
835.701721	11.0
904.987427	11.0
943.567078	11.0
991.103577	11.0
1091.237427	11.0
1107.63147	11.0
1158.060303	11.0
1170.235718	11.0
1175.894775	11.0
1244.780396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213043
PEPMASS=514.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213043
SCANS=1560
58.06358	6491.095703
58.069324	39.760342
130.065399	196.722443
132.079758	726.341248
144.080795	354.863617
147.091476	53.862576
161.107758	411.399567
166.079941	72.993073
175.087051	62.465836
178.075806	109.998276
179.08551	20027.259766
179.101746	164.700287
179.10704	23.2078
179.679886	23.807835
180.08139	26.751616
181.101227	327.768768
194.097336	74.634491
196.112885	221.821198
222.091232	910.51416
253.133835	134.999466
257.126495	76.364754
310.185242	18.239969
353.159454	162.370834
353.175171	92.701256
355.180328	1333.152222
372.206543	2923.651855
384.209503	427.826447
398.185913	2539.139404
412.240753	554.084961
413.236267	141.79628
429.228119	3132.028076
439.212402	101.067032
455.24884	31.480528
457.224518	108.622475
457.260864	780.768921
457.291626	52.707584
483.239624	94.461746
514.284851	110.87841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213044
PEPMASS=536.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213044
SCANS=1561
151.083603	169.464691
276.122192	113.184578
461.195099	564.699707
479.236877	494.325623
493.221405	49.794102
505.219421	886.963135
519.232361	115.589058
521.230713	68.531868
536.263428	12653.337891
536.293945	138.204071
537.804993	14.107488
538.121582	16.681583
540.486633	24.619028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213045
PEPMASS=387.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213045
SCANS=1562
43.016491	15.104896
54.031898	304.491333
55.015869	744.236389
56.047199	156.5233
67.053749	151.224991
68.047577	107.354378
69.031479	104.05555
69.069656	150.469864
78.044998	447.173798
80.048088	288.867462
82.064285	360.366699
90.045631	142.45018
91.053123	1411.687622
92.024925	40.805084
95.027992	1432.170288
96.080017	478.773834
97.043304	134.722824
102.045975	81.961678
103.053764	776.529968
104.061562	1091.252319
106.065231	35.75098
107.049194	112.281181
109.044357	1405.009277
109.091522	61.454784
113.039894	291.606354
115.054657	430.604675
117.057777	168.683273
117.064392	82.748192
117.070618	230.247742
118.064041	380.623444
119.047623	293.814056
121.044632	150.30304
123.023651	19425.996094
123.035484	817.917847
123.042648	11.610811
123.059616	233.437134
127.053894	104.534248
128.062866	192.028229
129.05658	169.207504
130.064651	613.050842
132.080887	1606.531982
133.075302	107.129326
133.089233	21.54324
134.072449	528.320496
135.05957	1943.771606
141.069107	73.195953
142.06398	54.324734
143.069427	83.153084
143.08432	28.27289
144.081055	473.978485
146.059296	519.919312
147.06929	95.200386
149.03952	268.485962
149.045288	91.257561
149.075089	431.833893
156.078949	146.068802
157.087662	363.675568
160.075455	81.351852
161.076492	402.217773
162.049133	78.61055
163.055435	370.329437
163.090042	465.758575
165.070724	152.353561
173.05249	32.41917
173.075577	342.515076
176.064926	93.021538
177.070496	929.714905
177.081543	62.388882
180.064758	288.1651
181.088791	121.396179
185.061401	99.122055
186.119385	59.190189
186.128662	1858.441895
187.085968	396.423981
189.072235	199.911514
191.086365	2347.234131
191.104919	17.231647
192.083542	56.706795
202.128281	68.701881
203.079956	71.96022
203.106918	70.508347
206.096619	223.275497
208.116913	60.527252
218.10112	82.195435
219.102722	121.182091
220.113235	2496.820312
227.080963	560.14563
231.112473	56.743622
232.116531	71.393105
281.157654	92.398102
290.135498	134.452438
291.140167	419.101837
291.148865	74.85244
308.143799	1112.007446
309.152283	4026.230713
310.143219	15.074517
312.104614	182.629456
324.138184	101.695076
326.153961	66.498459
337.124115	175.07312
337.135864	1865.666138
338.14212	3122.103271
338.303833	17.920401
341.181366	41.943039
353.133301	175.992783
355.14502	30121.453125
355.168793	105.690491
355.194305	19.475014
356.176453	23.916584
356.448456	35.819485
369.158356	113.906296
385.159454	41.59874
387.172302	3116.485596
388.166382	171.90921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213047
PEPMASS=412.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iomazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3I)-n2cn1
INCHI=InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=FRIZVHMAECRUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213047
SCANS=1564
42.032257	279.239868
129.055298	342.159393
154.05011	128.948959
155.057465	253.056183
170.044846	155.426376
184.06485	407.798767
308.950012	211.577545
322.927917	99.021599
324.947144	807.53186
336.947083	532.650208
337.97937	372.998047
365.973267	2432.133301
383.98291	354.292023
550.994751	10.500981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213048
PEPMASS=352.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinolcaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1C(C)(C)OC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H29NO2/c1-23(2,20-16-10-11-17-24(20)3)26-22(25)21(18-12-6-4-7-13-18)19-14-8-5-9-15-19/h4-9,12-15,20-21H,10-11,16-17H2,1-3H3
INCHIAUX=FKFABDZLGKRECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213048
SCANS=1565
41.036446	171.201813
42.032093	337.269135
44.047726	677.002319
55.039886	97.680382
55.052555	938.288147
56.0476	439.867401
58.063725	635.916687
67.052948	1992.632446
68.047844	517.882812
69.068886	436.388397
70.063828	2140.32373
70.075127	46.624443
71.071526	120.443039
72.079903	306.073639
79.052887	203.010422
81.068504	1159.768677
82.064354	614.332886
82.073357	27.557205
83.084854	253.928391
84.079872	1578.541992
85.076996	54.242977
86.095825	244.347198
94.063843	92.662247
96.079994	1896.880127
97.08783	2067.226074
97.161072	20.931307
107.085007	47.263744
108.090378	61.993904
109.101082	1169.688965
110.086227	43.251308
110.095825	4916.700195
110.106911	207.952789
111.101669	207.229477
112.111626	2910.746094
124.111954	4291.569824
125.119553	8461.557617
125.133278	51.684837
127.112091	51.983418
138.127548	326.855225
139.892258	55.14529
140.091248	52.714455
140.099686	20.140291
140.122849	37.434822
140.130646	54.520897
140.143356	32772.820312
140.156631	212.584579
140.716843	42.817791
141.051239	21.609531
141.067139	68.064529
141.108871	24.960951
141.213348	23.42178
141.579147	23.157064
151.05307	80.179382
152.0616	326.995178
165.069443	268.418274
167.085754	1248.019043
352.22821	124.106049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213049
PEPMASS=376.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tidembersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213049
SCANS=1566
31.547716	24.550518
41.03664	33.017517
43.015778	1933.803345
43.020771	59.089397
59.047699	751.52533
79.049904	20.425138
81.069138	35.472866
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135.080002	109.75415
141.015396	359.945923
141.025116	96.736168
149.059708	233.153305
158.041809	48.037399
159.080353	130.380981
161.059784	302.127899
163.03894	29.79192
163.07457	11.570977
165.054199	57.441139
177.091095	1986.515503
177.100952	56.424294
191.104904	29.029402
201.091751	119.553474
219.102097	256.565826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213050
PEPMASS=389.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RSV604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O
INCHI=InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)
INCHIAUX=MTPVBMVUENFFLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213050
SCANS=1567
51.021278	56.663464
72.017426	13.029322
77.037041	735.113892
79.053787	22.217381
83.027718	113.549538
90.031891	160.048981
92.047424	141.77771
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102.033768	65.401451
104.048645	1389.585327
110.038696	535.891846
112.055084	660.691895
112.060585	92.001114
117.046188	57.11536
129.044495	1838.893433
130.038254	45.288055
131.060364	68.22908
132.043839	3048.539062
138.034485	213.739685
153.069443	66.449097
155.059982	108.924065
157.038818	81.604164
165.071945	29.017508
180.08046	222.957886
190.061096	146.308182
206.08284	109.105881
207.051285	65.482422
207.062927	31.10779
207.091766	30429.119141
207.103943	40.950966
207.109482	184.975082
207.116257	22.223577
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260.083344	610.748901
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213051
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016213051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213051
SCANS=1568
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213052
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016213052
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213053
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZXSGSFMORAILEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213053
SCANS=1570
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362.112915	53.822205
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407.096283	1819.012939
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213054
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=ATLJNLYIJOCWJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213054
SCANS=1571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213055
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213055
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213056
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016213056
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213057
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=IQIKXZMPPBEWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213057
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204.901581	43.033634
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205.175598	16.726145
206.074951	265.306824
221.090027	1266.218384
336.154388	84.240219
381.171936	214.352097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213059
PEPMASS=335.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prostaglandin J2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(=O)C=CC1CC=CCCCC(=O)O
INCHI=InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)
INCHIAUX=UQOQENZZLBSFKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213059
SCANS=1576
43.015903	40.961437
55.052872	83.006027
67.052979	45.647766
69.068748	29.142618
81.069397	54.085274
105.069901	29.430365
109.064888	20.971174
111.080803	54.666546
123.080666	25.347183
123.115517	28.668583
137.098526	16.486591
149.131042	33.516727
289.21106	40.508553
335.220703	26.166643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213060
PEPMASS=405.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lovastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213060
SCANS=1577
24.562292	151.0
29.256247	120.0
32.136086	113.0
41.037117	124.0
42.75317	130.0
43.01601	391.0
45.03088	121.0
48.541286	130.0
53.036739	588.0
55.015606	459.0
55.052681	1311.0
65.037582	157.0
67.015732	119.0
67.052422	1631.0
69.032318	310.0
69.068848	933.0
71.011681	663.0
71.047997	347.0
71.08477	136.0
77.037537	1435.190674
79.046799	110.0
79.053352	7550.250488
80.659439	112.0
81.032265	133.0
81.069099	5685.0
81.075714	322.0
83.048439	2220.515625
83.561287	179.0
85.063118	850.610718
87.04406	117.0
89.023247	478.0
89.832634	126.0
91.053436	2864.0
93.069176	2634.380371
95.04644	114.0
95.084595	1172.0
97.063362	1396.0
103.053734	737.0
105.069084	7778.0
107.084595	3993.941162
107.093575	368.592102
109.063187	665.0
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114.475471	132.0
115.053871	260.0
117.069382	2026.0
119.084846	2613.944092
119.097061	104.0
121.064255	120.0
121.101768	1817.0
123.080666	306.0
123.085892	116.0
125.058746	322.0
127.054893	337.0
127.074905	82.0
128.0616	1514.0
128.070099	115.0
129.069046	1709.0
131.085724	6895.0
133.100647	1428.0
135.073944	114.0
135.0849	162.0
135.117767	245.0
139.075165	144.0
141.06987	930.796326
142.078156	2207.777832
142.086319	114.0
143.068893	256.0
143.085114	13535.0
143.096329	174.0
144.064545	113.0
145.101074	8122.552246
146.106827	292.0
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147.120773	119.299507
149.097427	272.0
151.07608	611.0
154.077103	302.0
155.084869	1840.0
157.100632	4721.077148
158.116531	350.953491
159.082123	299.0
159.117188	6676.952637
161.0952	168.0
161.133209	423.0
163.075043	179.0
163.112289	262.0
165.070724	97.0
165.090912	286.0
167.085419	502.0
168.084747	215.06871
169.101227	4483.81543
169.111984	241.0
170.164276	113.0
171.116699	4629.227051
171.186096	79.0
173.095551	273.0
173.131653	12267.474609
179.082123	295.519592
179.087646	113.480408
181.100754	790.626648
183.116348	3324.304932
185.133789	825.0
187.111984	201.0
188.07843	101.0
189.092148	134.0
191.106598	1942.458984
193.09668	192.0
193.09906	251.555557
195.117859	354.0
197.133591	1691.0
199.1483	12719.84668
200.118301	130.0
200.160309	135.403961
201.163727	3356.269775
203.109497	255.0
205.110611	134.96106
205.119858	281.03894
207.117889	885.243591
209.129395	190.84906
211.109833	379.386047
211.116516	212.613968
211.147568	869.706726
213.1297	250.0
215.096954	122.0
215.179367	884.379883
219.120743	294.0
221.130844	580.0
223.147705	1802.0
224.159119	176.0
225.129105	305.0
225.148834	129.0
225.163422	8374.84668
229.123444	1013.0
234.139175	209.0
238.132874	157.0
239.180283	2208.147217
243.135269	148.0
243.17511	4291.0
243.18541	140.0
243.195206	102.0
247.147141	140.0
249.163773	2380.381836
256.146027	74.0
267.172028	788.853943
285.184143	1917.047852
286.20871	130.0
303.19577	86.0
998.052979	117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213061
PEPMASS=426.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aleplasinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cc3c(cc2)n(Cc2ccc(C(C)(C)C)cc2)cc3C(=O)C(=O)O)ccc1
INCHI=InChI=1S/C28H27NO3/c1-18-6-5-7-20(14-18)21-10-13-25-23(15-21)24(26(30)27(31)32)17-29(25)16-19-8-11-22(12-9-19)28(2,3)4/h5-15,17H,16H2,1-4H3,(H,31,32)
INCHIAUX=HSXLMAFNWCSZGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213061
SCANS=1578
91.054466	155.874969
105.070114	733.248657
107.084991	240.643494
117.06913	763.893311
119.085144	1239.980225
132.09343	1799.272339
147.116394	5570.081055
380.201019	511.381927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213062
PEPMASS=506.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bardoxolone methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2
INCHI=InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3
INCHIAUX=WPTTVJLTNAWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213062
SCANS=1579
43.01767	135.421783
67.053314	280.127747
69.034142	109.144966
69.069092	273.574127
81.069092	761.431213
83.084511	176.8452
95.084953	1027.049072
105.070549	129.581497
107.08316	323.244019
109.065559	190.133484
109.100174	352.692017
119.085159	435.391449
121.063759	78.003281
121.100998	433.94342
147.118881	69.867332
158.096603	89.859131
158.105911	74.715805
161.131927	219.121185
162.09317	161.420959
163.148483	590.544922
177.163773	913.816162
186.091309	153.416855
187.1147	98.00164
197.132935	79.570847
224.141983	89.714172
229.14035	173.701874
240.138367	79.857491
267.207428	96.715805
308.164612	206.275177
309.225128	270.827148
322.218475	48.565102
350.211212	140.419312
428.293549	906.337952
446.304016	1752.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213063
PEPMASS=317.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213063
SCANS=1580
39.023285	328.505371
41.038849	857.459534
44.049927	274.363892
44.053215	87.035576
45.034016	436.868805
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56.049469	10734.004883
56.059265	152.277206
56.880817	24.223925
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57.057156	57.912148
57.070034	7814.451172
57.077507	64.870171
58.065178	184.771408
59.990719	773.769592
62.006313	366.281036
68.049393	74.263939
69.044876	1190.541016
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74.005775	3125.405518
74.05999	24109.322266
74.069153	198.634277
75.031715	12.61511
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75.094727	24.659634
76.021271	198.164246
84.044174	58.772911
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85.051247	123.178146
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86.059265	1004.341736
99.001175	1005.788574
101.016678	827.106567
102.996895	137.283188
103.03009	24.778513
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118.03112	188.003586
126.995743	442.550537
130.124802	244.709244
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138.064453	71.206871
142.008011	113.714333
144.022614	8613.498047
145.041992	827.380798
146.018707	135.770935
154.059937	111.236618
158.038025	193.944763
158.092697	215.930374
159.022568	524.388428
168.021439	84.803856
170.036957	133.705032
172.053635	302.852081
180.076004	83.369087
182.092224	68.143219
185.026489	42.197838
188.04866	11938.929688
188.064621	58.531517
188.154633	29.643082
189.103134	18.09285
197.102341	100.357193
200.040787	41.661713
200.048355	424.0849
200.056778	112.1446
214.067352	79.659256
232.076263	80.903221
243.090149	1193.6604
243.103806	31.193655
244.074814	11443.149414
246.070389	141.578201
261.101318	5009.523926
261.111847	124.796478
261.121063	53.756447
262.591583	29.704794
317.159576	176.460648
317.164734	262.542786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213064
PEPMASS=423.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6307307 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1
INCHI=InChI=1S/C21H31N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-12,20,22,24H,7-8,13H2,1-6H3
INCHIAUX=JARRYTSQOHKAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213064
SCANS=1581
64.978592	490.981812
77.038307	311.875519
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80.049599	312.905029
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227.046265	2048.5
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285.15921	6294.00293
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288.115387	37.335922
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301.119659	2275.490967
349.131744	4123.996582
367.143066	1796.751099
395.17392	7152.555176
423.204041	12646.579102
423.250153	27.759167
424.229858	166.490036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213065
PEPMASS=414.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=noscapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213065
SCANS=1582
44.049866	1478.5354
77.037598	122.528076
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133.067993	121.987793
134.036438	111.985031
148.073166	142.98262
149.060089	115.215691
161.059723	114.710014
163.037567	74.111328
164.046783	74.791389
165.055008	231.245316
174.055923	51.825466
175.062286	44.261581
176.043503	47.283272
179.035095	92.210144
179.070099	1946.675171
188.046661	60.541672
189.057007	59.744984
189.068832	65.983421
190.088394	74.85244
191.068924	84.054878
191.084793	67.374062
193.05069	131.985153
195.064667	129.591095
205.073761	1834.236206
206.070694	52.336239
206.096085	68.838074
217.065567	45.012852
218.071136	164.746887
218.081375	266.728271
219.088104	598.186279
220.097198	18004.214844
220.115845	49.310261
220.123764	38.800419
220.15416	20.845253
220.256699	34.041683
220.73349	26.664967
220.758041	27.831778
220.809387	11.316523
221.196976	13.255085
221.453995	13.798584
221.489044	24.757069
223.07666	52.90461
235.077255	93.526199
237.056488	61.871979
247.072281	55.592793
248.081741	70.782089
248.092987	215.465118
250.064804	43.237255
251.067917	58.994926
262.061462	132.471786
264.076599	90.836945
276.077545	171.831573
279.056549	86.990433
280.074982	312.882721
280.109528	42.90847
288.077484	61.842182
290.056152	100.766388
292.069977	278.158966
295.060516	100.732079
295.098175	463.112549
304.067078	79.966164
305.079437	210.464767
306.05304	201.220932
307.057159	229.787247
307.096893	317.650543
308.066711	260.012543
311.093292	46.688622
312.099823	279.938141
320.065399	202.23671
322.082977	495.392578
323.056885	41.178295
323.091766	2334.821777
332.068542	172.469498
332.081879	59.507088
334.083588	745.104736
334.119965	60.576149
335.054352	225.988297
335.11554	112.297974
335.163208	78.25853
337.074036	89.797745
337.10611	196.581238
337.113739	111.259071
338.08078	428.166443
339.125366	67.561485
340.123901	50.107941
341.100922	112.637138
348.084717	56.34322
349.107147	88.309746
350.08075	1308.017334
350.110321	63.367565
351.078613	225.133286
351.110535	89.969421
352.012146	12.857387
352.104614	77.060989
353.102051	8486.399414
353.125885	51.84473
353.140137	48.136078
354.051178	28.840839
354.902832	29.670759
355.11795	266.257599
363.107178	48.386078
365.103363	1720.865112
365.123871	116.621849
368.1492	57.111027
371.109161	74.406555
372.115387	46.729721
378.125275	50.746227
378.134399	81.236389
379.134705	51.569576
381.122925	612.45636
383.11377	321.509979
396.143555	533.084595
414.155609	1382.890259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213066
PEPMASS=554.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3c(F)c(C(F)(F)F)ncc3)CC2)C1
INCHI=InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213066
SCANS=1583
55.055084	73.950569
66.033875	500.920044
67.054337	265.745392
70.065277	308.926727
82.065498	83.971031
94.065468	314.548615
95.060394	684.197754
108.081955	198.758438
118.041641	147.919479
133.074814	110.685524
135.091644	2089.268555
144.055771	100.314781
149.108414	50.364746
159.063492	114.987747
159.067581	344.08374
161.107269	312.609406
183.069305	72.787186
186.077667	6252.369629
186.097855	56.644337
189.635468	23.828857
192.006195	4007.676025
221.037201	227.906021
235.050262	135.27887
251.103745	3898.366943
263.105164	73.128143
273.064514	336.826691
275.079803	4807.583496
276.075836	89.744293
280.1315	216.547256
314.093231	97.14109
320.162872	63.771511
369.133667	1061.409668
554.203674	17043.978516
554.228455	196.572739
554.299927	26.844017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213067
PEPMASS=292.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12436850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2c1OCO2)c1cccs1
INCHI=InChI=1S/C15H17NO3S/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12/h2-6,9,11,16H,7-8,10H2,1H3
INCHIAUX=CBFMZONOKPALRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213067
SCANS=1584
42.033936	291.989349
44.049736	15313.97168
44.057102	131.85614
70.06591	64.654579
123.025162	154.587265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213068
PEPMASS=437.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tianeptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O
INCHI=InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
INCHIAUX=JICJBGPOMZQUBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213068
SCANS=1585
77.039726	124.577606
91.055099	314.559692
93.034187	283.766022
93.056099	49.582558
94.065048	1473.423462
95.049088	404.221039
105.057983	129.862549
106.064613	576.578369
108.005028	52.378731
109.010345	377.712158
109.025009	48.78812
111.005348	57.780132
117.058853	226.691101
120.044365	2808.251709
122.06015	3403.393555
125.015823	173.744339
130.971039	94.809662
132.045609	228.606232
134.004715	58.853962
134.064072	51.240513
138.013077	108.835457
142.971924	430.23111
144.989014	173.079437
150.007874	121.701149
165.069733	1907.843994
170.967102	638.568542
172.982086	363.522583
174.978317	58.672829
186.962051	116.827194
191.074234	225.244781
192.081848	553.979797
193.089233	2398.286133
193.10939	89.199326
199.031723	57.947227
199.044662	162.36908
200.038101	357.150452
208.079529	91.221596
211.044266	108.166946
213.034973	219.371124
214.042007	292.00769
215.025894	36.958744
226.043182	920.319824
228.037415	115.219429
228.057602	8621.366211
228.07518	131.08139
229.508636	21.371599
231.001419	134.988708
233.005249	90.762543
233.013153	46.069359
234.009293	48.611012
238.031631	217.662613
239.039658	710.068542
241.028336	75.890152
243.044479	675.375977
246.013916	930.433228
246.99823	119.569145
247.027161	100.961945
248.008377	184.315872
257.006042	287.801849
257.049103	167.344238
262.007568	43.686836
274.009125	450.441376
291.998932	94.398819
292.019165	38168.753906
292.040924	124.752357
292.515594	23.331854
292.526367	14.510707
293.278992	15.769939
293.515717	16.236696
294.053131	38.946743
294.063385	60.936474
294.249237	13.222243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213069
PEPMASS=582.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosaramicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C
INCHI=InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3
INCHIAUX=IUPCWCLVECYZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213069
SCANS=1586
39.023197	44.577805
41.038723	127.713081
44.049786	59.413631
45.033348	22.367603
46.067947	12.970758
57.05793	17.719011
58.065865	45.96476
59.049271	460.954254
67.054138	30.309114
69.033394	48.358742
69.068939	14.268925
70.066299	61.976528
71.049057	28.017624
72.080956	2012.310669
72.08728	36.627235
79.421829	16.140831
83.049088	65.689552
84.080856	157.164413
85.063995	43.501034
86.060593	63.021557
86.095863	49.723976
86.957047	15.347323
87.0439	1604.265137
87.049011	13.737636
87.055573	58.188778
88.07579	548.270386
88.081856	15.294323
88.088585	11.926757
95.049393	68.462555
97.065376	14.458896
98.059242	20.427031
98.096329	2165.327148
98.101181	49.869129
99.097588	83.554405
100.075035	156.520355
107.085693	17.521835
109.063293	16.261326
110.094322	11.444591
113.054375	16.244154
113.059326	322.710449
114.091698	213.911057
116.070389	2721.953125
116.078293	25.806955
116.082954	32.325237
116.106758	725.442993
123.082138	17.670109
128.107407	51.810226
128.112488	15.786875
140.107819	39.857632
145.100677	31.211136
158.117691	2673.608643
158.126923	25.989073
158.132034	19.39607
159.113831	20.053911
163.076645	21.308014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213070
PEPMASS=430.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarpogrelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213070
SCANS=1587
24.740007	28.905716
27.335426	22.19001
39.023277	38.017971
42.034355	499.106628
42.038754	51.348915
44.049404	209.508911
46.065323	55.212349
55.018234	335.236328
55.053539	59.787029
58.065052	9099.210938
58.073177	119.411041
58.581249	12.802229
65.038109	40.846527
69.056038	11.01436
70.064812	251.93132
72.082291	100.897781
73.028725	592.945007
77.039299	261.06427
79.053871	477.969147
83.047852	36.479774
83.645149	22.89649
84.080902	7330.535156
84.087936	112.69558
85.077667	25.310141
86.096809	693.797668
91.054359	1479.049438
93.070709	75.211548
101.023491	681.050354
101.028656	59.060589
102.091591	688.413086
103.054314	485.014862
105.042274	74.532501
105.070076	2823.066406
105.081192	88.721397
107.048836	936.912231
115.053528	289.066101
115.059456	73.144791
117.070831	180.396332
119.049492	445.585083
119.084335	126.035339
121.064995	1433.006592
123.079506	57.363251
128.062042	35.944752
129.069626	94.782707
131.049667	314.930023
131.085999	465.92392
133.059067	35.674545
133.064941	380.668488
135.080551	5555.883789
135.089676	67.538612
135.542923	26.249567
141.071198	136.149109
143.084244	35.910892
144.057343	486.966003
145.064346	812.273071
147.080811	637.957336
147.094101	10.825486
149.095367	123.616539
155.061157	68.663422
158.072754	187.903381
159.080582	2662.130615
159.093887	28.791172
160.089157	192.227112
165.072327	48.399349
173.095871	513.781555
182.068161	12.229238
183.081055	82.136734
185.097	36.269089
195.078964	105.282578
202.108765	139.596268
208.091461	31.766758
211.111465	55.479965
213.126434	129.407333
223.112137	54.640079
225.09285	30.511362
226.098175	309.366058
238.099686	40.545338
239.105011	139.22261
241.120972	241.918167
241.125809	42.632126
249.127274	109.754097
267.138153	435.14444
312.194611	947.456299
312.209198	24.662861
330.206421	1129.860352
330.21991	51.940731
430.222809	1681.848022
430.240845	24.373466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213071
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-91296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC
INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h4-12,25H,3,13-14H2,1-2H3
INCHIAUX=WFPXOWCKXUEKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213071
SCANS=1588
89.526733	11.0
240.047531	60.0
240.054825	85.0
241.346283	11.0
717.157898	11.0
832.603394	11.0
1134.810303	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213072
PEPMASS=387.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE IV-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1
INCHI=InChI=1S/C20H23ClN4O2/c1-12-18-19(24-20(21)22-12)25(13(2)23-18)11-14-8-9-16(26-3)17(10-14)27-15-6-4-5-7-15/h8-10,15H,4-7,11H2,1-3H3
INCHIAUX=BVRVGGHTZPRZDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213072
SCANS=1589
77.038818	158.291061
79.05423	484.488678
81.069801	213.356735
91.053673	245.491241
94.040695	915.423401
107.050858	155.841797
122.036156	4341.300781
137.05957	22987.080078
137.073044	206.6362
137.080032	102.905983
138.153732	25.184977
205.122314	6018.462402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213073
PEPMASS=413.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitrofenac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]
INCHI=InChI=1S/C18H18Cl2N2O5/c19-14-7-5-8-15(20)18(14)21-16-9-2-1-6-13(16)12-17(23)26-10-3-4-11-27-22(24)25/h1-2,5-9,21H,3-4,10-12H2
INCHIAUX=CQVHWLHWUZRTQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213073
SCANS=1590
55.053093	69.0
78.657051	76.0
82.941422	37.0
107.072693	150.0
168.647018	102.0
170.803635	11.0
180.081024	164.0
181.502258	37.0
182.814392	11.0
204.04039	114.0
213.716385	13.0
214.040634	2909.908691
214.732437	89.0
214.914307	53.0
215.053802	504.216248
215.552567	14.0
216.05658	623.595215
218.024612	40.0
237.01059	66.0
239.004745	75.0
242.02507	60.0
242.036819	4591.612793
242.055862	167.0
242.066605	50.0
242.988724	39.0
243.032791	99.0
244.03363	1239.177734
244.08432	28.0
250.018433	328.0
250.02626	105.0
252.021057	176.0
253.032776	75.0
257.055969	128.0
275.021484	122.0
275.99646	114.0
277.006409	2507.415283
277.028076	62.0
278.216156	66.0
279.005341	993.406616
279.816498	11.0
283.073181	94.0
295.008301	11.0
296.353241	12.0
297.008301	165.0
297.014832	156.0
337.060608	279.0
337.070587	89.0
339.62735	49.0
375.078278	11.0
968.530884	11.0
1244.489624	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213074
PEPMASS=332.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flazalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
INCHI=InChI=1S/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3
INCHIAUX=PPQZABOURJVKNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213074
SCANS=1591
42.034031	163.28743
43.952934	50.392479
44.028179	57.15403
44.049801	7905.441406
44.055687	67.38813
55.018021	9371.25293
55.026211	231.746841
77.038681	640.279541
95.028976	389.149475
97.044006	196.582123
102.045204	69.380531
103.054527	4601.733887
103.066826	55.244102
109.044846	2046.777588
115.053772	26.537567
121.044693	403.262634
123.023972	2183.02124
123.035217	203.246582
123.060623	1805.815552
127.053635	63.301163
131.048874	101.628662
133.044205	3133.227051
136.032623	85.403831
139.055908	160.67482
146.052216	103.253441
147.061874	248.692261
151.055252	10556.242188
151.066803	76.143852
152.086761	44.532562
175.057404	144.505203
182.096954	318.088043
233.074493	154.450455
243.09729	59.722237
253.082291	230.323807
271.092957	771.990234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213075
PEPMASS=428.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RANOLAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213075
SCANS=1592
23.389091	43.828411
41.027874	27.863123
41.039555	42.09576
42.034508	829.553894
42.041649	49.324692
44.049629	370.060333
55.053955	104.913338
56.049576	1463.829834
56.055443	43.581882
57.033562	137.368607
58.064903	1435.695435
68.048927	283.70459
69.044319	48.900345
70.065247	6643.445312
70.07254	34.954899
71.06102	40.760006
71.073174	673.575256
72.044281	93.705276
77.041176	66.989899
79.054344	126.038605
80.049835	217.575302
82.052292	156.248962
82.065262	916.89502
82.06955	121.694458
83.060478	858.72052
84.044518	166.162033
84.081123	404.214874
84.094322	74.193672
85.052155	61.822372
85.076164	713.873474
91.05349	191.60202
94.065437	176.348511
95.048744	246.661438
96.067139	116.75161
96.081696	223.725311
97.075981	4707.828613
97.082939	115.578453
98.059769	414.505707
98.068764	36.642635
98.083778	12245.862305
98.090248	129.659592
98.095436	99.009254
99.078339	56.797749
99.094559	405.180603
99.100143	54.386311
100.075836	642.913086
100.094101	37.847149
101.106979	1035.791382
101.115906	26.751686
102.0923	62.886646
103.053055	45.024849
104.056274	67.733047
105.071213	227.297455
107.049271	297.856567
108.080177	94.268997
109.039001	39.446381
109.063545	181.796844
109.075638	147.070694
110.059509	52.857899
111.020241	27.746454
111.091713	3350.26416
111.099464	65.333763
111.104691	65.507095
112.0756	795.155457
112.091888	79.123756
113.107483	3537.284668
113.118202	82.987236
114.09156	332.795349
114.109947	96.094788
115.053505	46.917606
119.049149	135.792603
120.079597	213.568283
121.028572	99.18821
121.064178	274.765533
122.036636	930.258484
122.047401	47.524609
122.096733	74.059189
123.09227	203.572021
124.075577	143.288559
124.100082	510.552185
125.059273	34.595997
126.091637	87.2463
127.086456	21.843527
127.122345	121.248901
132.081543	91.574379
133.064346	92.890274
134.096069	743.279846
135.042801	35.264313
135.078903	113.634125
137.06015	506.95282
137.107437	602.727295
138.114258	268.216125
139.123215	290.842407
140.090881	30.198681
141.102173	80.044624
147.042313	163.87323
148.113312	84.382843
149.060638	87.087769
151.075409	78.795349
155.117935	3301.203613
156.124405	259.556396
161.05899	361.176666
161.076477	47.549664
162.092606	59.955086
163.075302	190.233475
163.096283	29.607191
165.091003	58.986732
176.107117	39.519966
179.070251	1223.351685
188.100525	39.354893
188.108749	33.142056
191.117065	129.944046
205.133804	132.119781
217.13324	56.202728
224.119415	33.888882
224.127396	538.583191
231.147232	30.908495
236.128418	91.86084
236.135773	45.103336
245.150925	101.73777
245.155518	228.250519
248.152435	81.868172
258.158508	59.717197
260.171173	58.231937
260.176575	819.278076
260.186981	62.990532
261.161285	229.078476
263.138824	53.000744
264.14801	441.153839
277.15097	37.421631
278.163788	49.799393
279.170532	8818.12793
279.190552	55.982922
280.162048	33.99329
280.182892	27.112259
280.194885	38.152969
286.190948	498.582581
286.213196	23.972256
304.203644	818.213013
410.241058	85.048874
410.245758	53.177296
428.255127	6459.902832
428.277374	130.960342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213076
PEPMASS=450.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RANOLAZINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213076
SCANS=1593
111.091797	55.903492
213.099731	138.989944
283.168335	34.193539
304.201141	207.819122
326.181	36.282482
326.18808	62.068436
450.236633	2171.274902
451.631042	14.203737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213077
PEPMASS=396.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9379721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)20(27)13-15-9-10-25(14-15)11-12-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,15H,9-14H2,(H,24,29)
INCHIAUX=CDSXVZDXGVYHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213077
SCANS=1594
90.033722	645.370422
118.029991	68.401482
123.023933	311.559143
145.039566	441.295044
145.994888	66.93354
146.023788	13938.769531
171.056198	51.92601
189.065918	15757.662109
189.077866	202.263077
189.088303	65.065407
190.103989	159.940735
208.114258	634.385132
396.171265	1379.671997
397.195343	63.413914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213078
PEPMASS=425.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213078
SCANS=1595
41.038868	71.303329
45.044678	53.4617
54.033524	43.335564
56.013584	143.189621
57.046833	65.772118
58.032021	13.892955
69.069298	119.242294
71.060982	68.116013
73.040001	1226.490356
77.039467	67.064186
84.043587	40.338043
91.05381	169.446167
92.049911	97.223274
93.057503	2829.672852
93.065231	84.958023
99.055321	4068.557861
99.061287	33.793243
99.067482	63.911533
104.050125	129.253693
105.070831	58.25481
108.045464	32.840183
116.048409	89.69117
117.03508	64.487663
118.033508	41.043312
119.048386	287.025146
121.076401	50.731678
123.044098	14.389606
125.058891	46.596188
130.041626	114.054298
131.036118	74.785561
132.04454	1363.174072
135.031494	44.346344
135.055374	35967.171875
135.068604	310.930664
135.07338	19.155697
135.400482	17.140539
135.462036	11.872814
135.690536	13.345264
135.952179	15.86219
136.004288	27.869547
136.052292	322.658966
136.104599	15.404222
145.051926	40.876228
145.063675	84.226738
146.057709	89.339249
146.068771	42.017872
148.076645	50.528419
149.047607	109.117126
149.058334	187.287247
151.07518	678.214844
160.038986	628.121521
161.052399	49.091122
161.059753	114.733505
162.067093	910.085571
162.079453	41.251232
163.039368	54.587887
164.07193	182.516678
173.070999	445.791016
174.054764	632.311646
177.041245	463.948792
177.054001	613.984497
179.071457	194.43988
180.102112	101.205093
181.097244	600.214783
185.046585	35.079842
190.073654	126.429016
191.055054	47.029243
192.065582	871.771057
203.116989	377.370941
205.096924	333.796661
206.082886	117.513855
219.135269	88.53537
223.107849	6375.397461
223.123184	58.412453
249.157806	82.602051
273.15979	27.297888
274.160553	44.975765
291.160095	67.872383
291.170502	10467.941406
291.18869	111.215889
292.225037	17.875696
425.219086	15.457189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213080
PEPMASS=512.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2110 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1
INCHI=InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
INCHIAUX=KRKZTSDKJPIHBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213080
SCANS=1597
61.965122	11.0
64.281006	11.0
72.416115	20.0
82.398773	11.0
90.157936	11.0
125.880852	11.0
255.100601	84.0
277.37326	11.0
374.16629	11.0
512.258667	59.0
736.857727	11.0
831.08136	11.0
941.06311	11.0
1032.085815	11.0
1138.220093	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213081
PEPMASS=490.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2110 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1
INCHI=InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
INCHIAUX=KRKZTSDKJPIHBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213081
SCANS=1598
91.054718	144.011551
177.054474	3426.535156
190.087769	200.759918
233.116684	1145.547729
316.188995	261.479156
460.230896	59.687092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213082
PEPMASS=355.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-ROSCOVITINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213082
SCANS=1599
55.054634	496.042633
56.049515	202.387436
63.02248	64.01445
65.038795	889.197144
70.065826	95.658081
81.399429	10.336495
91.002853	62.585091
91.045006	129.802094
91.054314	32233.541016
91.065079	371.921478
91.33091	53.770313
91.971443	30.252907
91.995331	16.086555
92.081215	13.559611
96.055511	13.128148
106.064598	251.272415
108.042854	623.576111
120.055473	33.960938
123.052338	139.173645
134.046539	407.960938
135.028397	30.720263
135.066528	41.562992
146.04541	50.444088
150.064438	2172.763672
150.079529	71.038544
163.073914	773.856445
174.076691	196.110992
176.091843	78.889641
177.100632	309.324554
189.087784	291.100983
191.104599	1274.094971
192.110779	1699.038208
193.084991	112.617256
203.103104	82.48204
204.110809	69.788696
205.120407	807.786133
217.11879	420.605988
224.100266	16.809591
231.135818	676.490601
233.15097	6512.900879
235.128799	309.537415
239.103546	54.450504
240.106171	48.200123
240.114746	67.520813
241.119476	4234.932617
241.13649	15.022186
242.48465	10.75309
245.148987	67.311462
246.161209	74.416306
247.165222	195.289978
248.147354	66.282341
253.118301	30.36274
266.140198	306.980743
282.160522	116.647881
283.155548	60.550278
283.166229	5798.344727
283.18573	126.163185
284.187408	30.065683
295.16571	567.815186
296.155457	23.642477
313.177124	1815.167114
313.194122	85.916161
314.174683	89.668633
337.213074	946.535095
337.233734	86.736504
338.197296	51.952824
355.224213	6751.902832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213083
PEPMASS=413.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Populin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(Oc2ccccc2CO)C(O)C(O)C1O)c1ccccc1
INCHI=InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2
INCHIAUX=HHSKNLJWHGXWPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213083
SCANS=1600
67.684517	11.0
133.194824	20.0
203.04776	107.0
220.100464	94.0
268.386322	11.0
277.833832	11.0
289.074036	53.0
306.474579	11.0
316.47522	11.0
331.156708	54.0
335.167908	159.0
335.204651	58.0
353.190308	79.0
377.064117	11.0
593.585388	11.0
712.77356	11.0
787.283813	11.0
856.869324	11.0
971.681274	11.0
1116.220947	11.0
1177.704102	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213084
PEPMASS=308.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RU-32514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2
INCHI=InChI=1S/C18H17N3O2/c1-23-17-13-9-5-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
INCHIAUX=AOPXWEKLKULIEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213084
SCANS=1601
51.022259	227.699142
53.038857	78.715302
67.029701	38.701683
67.054199	101.255447
77.038605	5311.973145
77.048248	161.60849
79.055275	108.973717
81.033371	201.14296
81.045952	60.024323
91.053444	94.903397
92.052277	133.851883
94.066032	134.710266
95.049088	364.676086
104.049904	44.420284
105.033318	4376.352539
105.044853	280.93457
106.062943	22.99246
108.081413	37.320332
118.065826	51.716213
122.060661	478.88208
133.039444	56.04892
133.076492	132.692459
145.075897	254.455368
146.070465	57.073402
147.055908	62.852814
159.080093	18.747629
161.070297	184.387711
174.099564	75.40625
174.105698	33.212097
187.078522	32.907299
202.059937	137.79834
202.095535	121.847832
202.102173	28.274553
230.091949	2651.486084
248.097076	11.873822
248.103699	220.109436
280.107819	272.941742
292.108826	55.787251
308.138977	7564.224609
308.148346	32.165916
308.157928	149.945129
308.163727	22.387239
310.139435	43.808178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213086
PEPMASS=485.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213086
SCANS=1603
165.099808	379.524017
343.138062	193.859467
343.144012	125.671883
485.252106	1278.157227
486.259125	120.524643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213087
PEPMASS=463.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213087
SCANS=1604
70.064972	6750.001465
70.074257	192.435425
72.044174	650.293579
104.05938	102.586517
105.072617	104.663765
118.065514	224.085434
132.057281	89.539406
141.103638	152.03363
143.117676	728.218811
169.096878	374.177429
174.054977	144.939713
205.029999	45.567276
237.115738	96.390228
278.154694	689.938599
321.159973	1613.846924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213088
PEPMASS=419.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214212-39-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1
INCHI=InChI=1S/C24H30N6O/c31-20(27-11-3-4-12-27)17-30-19-10-2-1-9-18(19)21-22(28-13-5-6-14-28)25-24(26-23(21)30)29-15-7-8-16-29/h1-2,9-10H,3-8,11-17H2
INCHIAUX=UZMWVMXNKZSFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213088
SCANS=1605
42.033974	88.351219
55.055012	137.009872
84.080536	265.029694
84.085533	92.029999
128.049408	43.164951
143.059433	92.68779
155.062149	140.112457
170.071625	42.468319
182.074005	73.49707
197.106308	568.025818
221.080185	39.91288
224.118149	175.530075
251.131226	67.981697
320.186523	15020.900391
320.20816	80.940483
348.182465	3246.933105
349.171173	100.991844
349.201111	99.726097
419.256073	5460.45459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213089
PEPMASS=383.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9769489 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2
INCHI=InChI=1S/C23H30N2O3/c1-5-27-22(26)23(2,3)11-6-14-28-20-10-9-17-7-8-18(15-19(17)16-20)21-24-12-13-25(21)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3
INCHIAUX=VHIJFTXYGDWRBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213089
SCANS=1606
41.039368	69.811829
55.054401	1074.137207
55.060699	14.229795
56.050255	72.353333
57.070221	305.642181
59.04887	260.324677
69.070244	124.602005
71.048676	98.13015
73.065201	243.214905
81.044708	113.900627
83.06044	2769.493408
83.068733	91.92569
83.085426	981.027527
87.043762	137.202164
95.059853	168.146378
96.067993	951.958679
96.083176	67.421432
101.094971	56.800446
111.082016	14.379629
115.05777	11.954926
117.070091	339.708771
120.066673	119.700249
127.05468	137.575195
129.090973	524.520264
145.064041	732.093445
157.122253	296.667694
183.092239	135.358551
196.076065	55.27689
197.106384	740.485962
198.108551	28.979015
198.113754	765.394409
199.088928	55.999931
208.097153	15.325439
209.107742	49.264778
211.123215	157.592346
212.096161	91.684631
226.110016	545.420593
226.116287	72.46032
227.108673	71.655197
227.118011	3310.914795
237.140488	24.464666
238.144379	23.719019
239.118134	152.552368
255.150589	128.076965
309.197754	578.658203
309.210022	24.420097
355.201538	2925.814209
355.223389	87.026512
356.210236	54.650764
383.233246	21658.732422
384.084076	31.209425
384.209747	43.300674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213090
PEPMASS=412.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130064-18-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12
INCHI=InChI=1S/C28H29NO2/c1-3-9-22(10-4-1)26-21-24-11-5-6-12-27(24)31-28(26)23-13-15-25(16-14-23)30-20-19-29-17-7-2-8-18-29/h1,3-6,9-16,21,28H,2,7-8,17-20H2
INCHIAUX=DBHGMZQRJDUFGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213090
SCANS=1607
43.112423	10.958516
84.080864	10790.203125
110.095642	350.509003
112.111938	24091.070312
412.227509	7603.534668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213091
PEPMASS=410.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04418948 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2
INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213091
SCANS=1608
69.032753	157.475525
75.023689	301.902161
95.028748	3202.606934
112.112091	105.116379
113.038826	432.07251
123.023796	17241.601562
123.035652	1553.260254
159.078918	191.954453
165.070312	138.042145
170.068909	87.811127
174.067017	99.994934
182.072525	319.21756
209.09671	100.070831
225.091049	2770.424805
241.085144	689.626099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213092
PEPMASS=415.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxabolone cipionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1
INCHI=InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3
INCHIAUX=KHKDIUPVDIEHAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213092
SCANS=1609
41.038361	105.679459
45.033306	287.929108
55.054142	410.709625
57.070099	164.787689
71.085556	184.588242
77.03756	120.689743
79.054047	970.283264
81.069992	314.780273
85.101669	55.084736
91.05365	203.768326
92.392632	11.152343
93.070511	186.732819
107.086143	453.316589
120.054626	64.745346
121.064796	445.180328
145.10112	77.862976
149.132935	140.149979
255.172577	117.570053
273.185516	109.732155
291.19574	1291.822266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213093
PEPMASS=423.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6307307 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(OCC)C(CNc1c(C)nc(C)cc1)c1cc(OC)c(O)c(C)c1
INCHI=InChI=1S/C21H31N2O5P/c1-7-27-29(25,28-8-2)20(13-22-18-10-9-15(4)23-16(18)5)17-11-14(3)21(24)19(12-17)26-6/h9-12,20,22,24H,7-8,13H2,1-6H3
INCHIAUX=JARRYTSQOHKAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213093
SCANS=1610
26.444107	13.631258
53.039246	119.209175
64.978966	339.298706
77.039154	305.979736
79.054756	635.793884
80.049232	283.454834
80.063034	22.050434
80.973915	1428.531738
82.98967	215.160065
90.995277	707.358521
91.055252	449.026611
93.014351	46.410381
93.069298	164.359375
93.858162	14.614182
94.065323	842.461609
96.080505	43.642456
98.984314	224.785751
103.054001	243.298203
104.049065	170.739349
105.070374	1186.439819
106.065582	1298.769043
107.059586	110.726234
107.073265	4125.17334
107.083267	437.363983
109.005165	2262.702637
109.011734	54.410614
109.065094	592.704834
112.999847	65.797188
115.056885	269.493835
117.070641	236.970734
119.060295	51.238689
119.072044	1085.971436
119.085693	237.893845
120.055717	67.285416
120.0681	153.620422
121.040352	72.042068
121.064346	347.058807
121.070267	19.220413
121.07605	6752.021973
121.086449	22.845343
123.081322	386.196136
123.099792	33.91465
124.09565	315.265625
131.048676	394.566711
132.068375	335.881134
133.064606	1328.889526
133.076202	949.710388
133.10022	164.050034
135.080765	441.403168
135.091766	11066.000977
135.104156	137.398834
136.053055	116.668686
136.109863	171.456772
137.060425	436.561584
138.076187	73.100594
145.064194	145.888947
146.080948	165.142883
147.08017	634.260986
147.091888	1939.880737
148.051895	76.184616
148.10083	40.561531
149.051849	11.082486
149.059937	506.213043
151.075409	7272.994141
159.080765	542.842041
161.097717	119.311752
163.075256	3767.333984
164.074539	60.8424
165.091095	2962.911865
167.024872	159.846725
167.038498	656.842285
173.037766	153.064133
179.026947	71.99292
179.104874	295.085999
181.040237	64.611603
181.085632	145.108337
183.058228	79.067436
185.047668	7879.704102
186.066284	16.255644
187.112198	66.860077
191.107788	833.600159
193.043732	24.685652
194.013245	24.17934
195.021088	529.701111
197.036896	830.015076
199.055298	152.811005
201.067062	108.228729
209.037521	205.020172
211.052673	2105.120605
211.07225	52.162243
212.024094	269.122467
212.051559	66.983582
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218.034302	105.68895
223.052841	275.304291
225.068146	303.153046
227.047226	2361.563965
229.062592	6687.033691
230.03418	35.404327
233.057983	854.211243
241.061905	580.344055
243.077087	364.879333
245.009048	25.273569
245.057587	5481.292969
253.134552	261.188843
255.077011	347.778778
257.093262	1323.202271
261.089417	862.260254
269.089752	80.887955
270.135651	689.066833
273.088898	3463.168701
285.160034	4012.0271
285.172028	161.511902
286.155151	158.605301
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288.112274	17.834995
289.119415	1087.676392
289.145721	38.659653
301.119598	2178.033936
331.124054	61.37693
349.131805	3490.762939
350.145996	94.232445
350.819031	16.681196
367.141602	1236.19751
377.165039	157.436646
395.173737	5556.508301
423.205261	9983.264648
423.230042	73.226135
424.81488	12.368948
425.958862	34.167198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213094
PEPMASS=554.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213094
SCANS=1611
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120.081535	56.770691
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133.074615	140.277344
134.07164	77.055389
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144.056534	103.628906
149.107285	81.635757
157.063095	39.804157
158.060547	73.736893
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172.071198	72.151016
186.077759	8516.516602
186.094452	40.462769
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192.006973	7900.401855
192.02536	112.135307
197.081375	55.66251
198.07515	169.94429
221.035233	459.917145
251.103683	5463.723633
252.404984	26.748175
263.104431	302.372223
273.063782	335.826324
275.080597	6690.936523
275.093475	219.265228
280.129578	59.003319
309.132355	54.738617
342.122986	26.814833
369.134338	1483.741943
554.118225	30.277201
554.203918	28713.810547
554.235168	267.839111
554.900635	31.155478
555.263	73.673378
555.432068	13.100149
555.449036	17.425331
555.700745	14.117557
556.118042	29.950108
556.161743	116.974014
556.674194	34.399147
556.812012	22.992928
556.98468	17.8652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213095
PEPMASS=490.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2110 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc2c(cc1)ccn2C1CCN(CCc2c(OC)ccc3c2OC(C)(C)CC3=O)CC1
INCHI=InChI=1S/C29H35N3O4/c1-29(2)18-25(33)22-7-8-26(35-4)23(27(22)36-29)12-15-31-13-10-21(11-14-31)32-16-9-19-5-6-20(17-24(19)32)28(34)30-3/h5-9,16-17,21H,10-15,18H2,1-4H3,(H,30,34)
INCHIAUX=KRKZTSDKJPIHBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213095
SCANS=1612
55.05595	64.948524
56.049847	89.913116
68.049789	59.473991
78.043747	16.150444
79.054367	32.629501
82.06562	124.959251
83.049255	605.359375
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84.080994	318.319855
91.053604	97.537033
103.053673	52.005196
106.042023	53.837814
107.05024	55.702995
109.06488	24.362673
116.048714	33.977501
117.033554	198.614349
119.048141	400.446259
121.063431	159.475296
134.036194	57.085594
135.0439	94.964325
145.029922	36.788445
147.044128	68.18586
149.059998	78.912514
151.03978	48.904922
156.078064	35.467319
163.038071	101.163269
174.091293	59.77396
175.037567	80.41391
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177.018784	35.393265
177.054779	11508.869141
177.064011	196.690857
177.071426	55.702576
178.077835	37.088333
178.140289	16.272654
178.448456	10.145983
190.084717	185.474075
190.087723	208.748001
200.081467	98.105896
204.49852	26.411591
206.081223	28.120581
211.094711	11.10284
211.122452	182.258972
215.10582	178.772583
217.085007	57.568188
227.120636	35.248569
230.080414	57.890694
231.101196	112.440575
233.117401	3979.998047
233.12915	79.763138
258.113068	89.942528
262.146362	84.900551
272.12616	28.991861
286.146179	107.510384
288.160522	543.365784
288.1698	28.000196
288.17804	30.053646
314.167206	20.450979
314.17511	1072.903687
315.171661	23.55827
316.190826	1167.255981
322.106873	80.904884
348.122406	393.19339
359.175537	23.637062
360.127045	41.092506
377.186798	141.520157
403.166992	1253.305054
404.155975	75.815216
434.188324	36.813034
434.207794	215.229004
441.219879	399.32486
459.210693	122.363815
459.228607	7709.344238
459.24411	59.851135
459.269196	39.374161
460.218719	12.620934
460.260437	146.172577
460.357849	14.562063
461.162262	10.870677
461.220154	21.678207
461.303925	15.551964
490.272064	366.717163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213096
PEPMASS=437.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tianeptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(NCCCCCCC(=O)O)c2c(cc(Cl)cc2)S1(=O)=O
INCHI=InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
INCHIAUX=JICJBGPOMZQUBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213096
SCANS=1613
43.018017	127.549797
65.041298	59.620411
77.038742	378.291199
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120.04438	2552.569824
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292.038666	204.374908
293.645477	21.267113
293.705444	12.550716
293.898529	12.563289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213097
PEPMASS=582.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosaramicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C
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INCHIAUX=IUPCWCLVECYZRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213097
SCANS=1614
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113.060013	406.896484
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140.105103	14.862917
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158.117477	2286.685303
158.134689	15.642477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213098
PEPMASS=430.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarpogrelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
INCHI=InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213098
SCANS=1615
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430.205597	122.79335
430.2229	1887.335815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213099
PEPMASS=412.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130064-18-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2ccccc12
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INCHIAUX=DBHGMZQRJDUFGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213099
SCANS=1616
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327.138306	601.548035
412.184692	24.95669
412.227753	9034.677734
412.251038	124.891083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213100
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-91296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC
INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h4-12,25H,3,13-14H2,1-2H3
INCHIAUX=WFPXOWCKXUEKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213100
SCANS=1617
43.019688	20.879267
65.038017	55.33654
91.054398	3579.246338
91.060524	87.806496
91.071564	20.175343
97.065681	55.496151
153.090027	38.941463
155.059082	76.829811
156.068054	246.762451
183.056061	37.683083
184.063416	1188.127197
194.046478	35.008812
195.056274	115.156532
198.078308	52.665771
211.050247	76.535095
212.056915	222.222183
239.045349	513.694092
240.053833	2478.630127
240.078033	16.133684
241.04747	47.248894
253.057358	66.197845
254.068512	399.102814
257.108795	144.509811
268.085022	399.562042
273.137939	281.132477
285.1026	929.904541
286.101257	31.268671
287.155121	42.102306
303.111694	55.390419
313.098053	111.047974
317.118774	34.599228
317.13028	132.973648
331.107819	760.310364
331.125885	15.300735
335.128876	17.952518
345.125214	113.131065
359.141663	10.608615
391.25058	21.848112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213101
PEPMASS=321.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Feprazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3
INCHIAUX=RBBWCVQDXDFISW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213101
SCANS=1618
55.054844	84.013474
65.039558	182.36499
77.038506	426.134979
92.049767	127.508011
93.032547	251.000656
94.064499	235.006226
104.049507	520.516113
106.066269	136.413345
123.079193	36.906387
132.043655	329.088562
133.037399	68.058495
144.043686	182.623154
160.041428	100.616142
166.065887	64.867508
211.088394	453.148438
219.092697	84.762726
253.096359	231.19635
263.159882	35.239441
265.094513	64.460831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213102
PEPMASS=413.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitrofenac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]
INCHI=InChI=1S/C18H18Cl2N2O5/c19-14-7-5-8-15(20)18(14)21-16-9-2-1-6-13(16)12-17(23)26-10-3-4-11-27-22(24)25/h1-2,5-9,21H,3-4,10-12H2
INCHIAUX=CQVHWLHWUZRTQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213102
SCANS=1619
45.68726	11.0
87.529266	11.0
91.097313	20.0
122.750084	11.0
176.699829	11.0
197.001938	11.0
214.038345	94.0
216.058243	78.0
228.939713	11.0
242.033829	255.0
250.031708	11.0
271.162537	11.0
293.142395	97.0
299.454987	11.0
330.69162	11.0
379.175049	64.423729
412.206573	146.0
472.687347	11.0
509.760162	11.0
551.414246	11.0
572.351074	11.0
597.66449	12.0
660.144348	11.0
672.843506	11.0
718.470459	11.0
739.127014	11.0
786.049133	11.0
816.761597	11.0
843.768677	12.0
864.515442	11.0
1125.401367	11.0
1137.869751	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213103
PEPMASS=317.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213103
SCANS=1620
39.023869	225.850464
41.039688	706.707031
42.035248	294.120544
44.050365	290.170593
44.979897	94.816833
45.033936	339.493622
45.975685	160.072601
56.049984	11106.694336
56.0569	56.308319
57.034641	390.983978
57.070492	9028.515625
58.065388	182.048447
59.990566	724.303406
62.007145	228.73111
69.045898	752.746765
70.042824	32.387123
71.990379	282.270233
74.006218	3464.319092
74.017822	15.58895
74.060402	23691.259766
74.065384	300.756683
74.070595	147.835037
75.057098	100.495575
75.381706	24.988567
86.006691	107.611801
86.059944	1296.678955
90.036102	42.050537
95.059692	255.070023
99.001404	665.700806
101.017456	397.467224
104.016029	230.839127
113.058647	60.036015
113.070839	6363.54834
113.079346	165.780777
114.995934	236.063507
118.032219	287.030304
123.054794	75.415817
126.996552	602.650513
132.012222	148.343475
143.029526	63.549232
144.022583	6789.688477
144.83075	19.480497
145.043274	1234.341675
159.021378	259.893616
170.036163	436.840729
172.053833	442.163269
175.053543	131.040039
188.04837	11399.575195
188.078735	13.692714
200.048615	514.083801
244.075012	9962.180664
244.089249	245.137512
245.50267	10.578883
261.101593	4186.166504
317.164612	211.205139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213104
PEPMASS=414.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=noscapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213104
SCANS=1621
42.034805	73.944618
44.050446	1867.640259
91.054657	561.955994
93.070122	184.545914
96.089272	78.553711
103.054779	321.369995
105.069923	144.163437
119.050003	371.785065
121.064453	773.262634
121.088776	111.764656
130.039566	306.213226
133.063812	336.885834
134.035614	77.174026
134.058548	93.735519
135.047104	98.019218
147.065445	87.584435
149.058533	238.591293
149.082352	77.615608
150.031662	146.037186
151.074493	109.319901
158.03537	31.643036
160.050049	67.431198
162.092087	105.046906
163.039398	123.508492
165.054352	577.414185
165.067322	64.639336
175.073624	143.84787
177.05629	198.799255
178.077698	104.944702
179.07074	1946.72937
179.084503	86.071198
180.04129	65.669296
189.055389	116.727135
191.058014	58.60273
191.069901	355.399384
191.086731	94.316254
193.049591	382.757111
203.067749	83.412544
205.052109	107.955933
205.073578	2267.162354
206.080811	2740.68457
207.089752	76.062523
209.059891	72.498131
218.080246	608.697449
220.09668	24323.839844
220.115433	165.202179
222.069519	116.256897
224.076065	51.761482
237.054581	43.192596
248.090927	590.564026
263.070831	142.366745
267.064941	74.434799
269.119659	65.731514
274.059967	136.636719
276.079529	89.907013
277.086975	291.100128
279.066711	251.628067
279.102478	377.076019
280.077362	183.154526
289.052612	57.066528
290.057495	58.393265
291.065796	311.469269
295.097656	806.679688
295.11142	61.778183
297.076172	66.602364
298.086761	61.650322
302.057556	208.143066
305.078827	314.872131
306.051544	176.735046
306.079956	74.475708
307.059998	377.894958
307.084198	50.786453
307.094177	468.820862
308.070526	338.631653
308.103729	233.377518
310.08313	690.274109
310.114532	127.960503
312.098907	275.602081
319.05838	150.102402
319.096008	54.39389
321.076263	492.498138
322.096771	75.744537
323.091461	3250.835938
324.084808	81.670128
325.121246	54.74514
326.114563	84.248055
332.070435	252.314911
333.09317	33.731014
334.083221	1483.204346
336.054779	43.917393
337.067474	100.986824
337.074951	152.750153
337.109863	215.292282
338.078766	592.172058
339.076324	38.05904
341.100861	321.360596
343.113098	59.244717
347.094604	54.127239
350.063782	197.38649
350.078247	2209.488037
352.094086	788.271545
352.120331	82.637344
353.089508	180.565872
353.10257	11093.231445
353.122162	45.581718
353.17395	56.586712
355.102142	95.682899
355.131927	71.595406
355.293884	29.74353
362.100525	41.38073
363.108917	78.21077
365.104065	2382.757568
367.121826	48.675797
368.08728	41.054916
368.3685	30.934439
371.111389	166.521179
378.13385	181.612854
381.121368	1021.32782
383.114532	382.302795
396.146454	508.553986
414.14267	79.451225
414.154572	1579.953857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213105
PEPMASS=332.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flazalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
INCHI=InChI=1S/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3
INCHIAUX=PPQZABOURJVKNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213105
SCANS=1622
42.034115	196.880234
43.018112	151.164551
44.039932	34.697662
44.050274	7693.19043
44.05452	130.807968
45.049107	88.404732
54.965904	28.998323
55.011303	16.327063
55.018528	10750.664062
55.357685	29.613728
77.039078	665.005188
79.055	63.156822
83.029778	69.657547
95.029305	554.092224
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101.03846	40.600819
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121.044319	229.54155
123.024071	2114.363525
123.034462	86.245262
123.06105	1574.654175
123.07222	29.094723
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149.041138	71.254486
150.923218	24.263802
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155.061951	46.670403
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175.055695	331.764526
180.082413	55.895226
182.099304	344.598572
233.076782	92.015274
243.098923	25.832954
253.081741	350.963928
271.092438	835.091064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213106
PEPMASS=292.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12436850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2c1OCO2)c1cccs1
INCHI=InChI=1S/C15H17NO3S/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12/h2-6,9,11,16H,7-8,10H2,1H3
INCHIAUX=CBFMZONOKPALRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213106
SCANS=1623
42.034252	272.095825
44.05032	12590.03418
44.056721	289.892395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213107
PEPMASS=428.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RANOLAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213107
SCANS=1624
41.027458	62.18111
42.034874	887.586243
44.050533	397.067291
56.050011	1965.902466
58.065907	1628.371094
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67.041924	103.458893
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81.045212	104.684891
82.028229	28.233976
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82.073082	39.292747
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100.075424	719.116455
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102.092621	59.369438
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107.048859	339.089722
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110.03569	29.550344
111.091766	4324.30127
112.075272	630.245728
112.090462	56.468544
113.107269	4611.687988
113.119438	64.949097
114.091965	519.775879
115.088837	34.168251
119.050133	184.38797
120.081192	200.756119
121.028618	121.509674
121.036903	56.269367
121.064087	291.051575
121.07579	47.866989
122.036255	1655.039795
122.096436	116.675659
123.080368	173.807068
123.091553	309.1185
124.099487	835.710938
125.060463	148.400925
126.091774	49.150772
127.122543	219.393066
128.096069	74.792923
131.050186	103.055832
133.065369	66.728981
134.03627	115.562378
134.06926	71.219734
134.09642	1143.164185
135.079895	159.577133
137.05986	319.67099
137.107864	768.164368
139.086349	53.049828
140.094696	225.862534
147.044113	515.650574
149.060593	425.620453
151.075958	32.872498
153.098785	37.797943
155.118042	4563.329102
155.133102	10.794827
157.133102	221.202042
160.075363	32.03244
161.060806	413.777771
163.075134	315.436401
179.070892	1379.747437
186.090439	44.328434
191.118103	178.079529
203.118607	66.77919
204.121155	102.517998
205.133087	286.607513
224.127853	369.056854
236.128067	196.332672
245.15184	406.983948
248.153748	175.519623
260.176544	1007.186279
261.159088	335.346222
261.503662	19.782101
264.147705	578.6073
277.152557	95.960426
279.170624	10045.523438
279.184662	91.85453
279.219666	30.415859
279.773682	31.81395
281.120361	21.484081
281.170349	53.85833
281.187134	25.589607
281.575775	11.885814
286.19165	416.203033
288.210052	59.601494
304.203827	932.060791
305.196594	48.567013
307.164337	18.346006
410.245483	374.077179
426.24057	27.421877
428.255493	7607.114258
428.281494	79.270142
430.272217	25.727812
432.605804	19.918066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213108
PEPMASS=396.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9379721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)20(27)13-15-9-10-25(14-15)11-12-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,15H,9-14H2,(H,24,29)
INCHIAUX=CDSXVZDXGVYHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213108
SCANS=1625
43.018795	79.551994
90.033897	756.072693
95.086716	44.064205
96.080505	117.917435
103.05497	45.315887
109.045204	31.975851
117.045403	106.105171
118.032341	72.915169
120.953613	15.213479
123.024872	107.017349
123.079247	60.113892
145.03891	389.053162
145.990738	47.340755
146.023834	9888.070312
146.046204	32.437271
147.017731	28.244499
147.059219	77.753349
163.048843	48.501617
165.06955	35.641781
189.06604	13351.438477
189.076843	109.249344
190.089447	11.548363
190.102615	91.534851
190.214447	23.123787
208.113022	409.754456
208.133911	59.394264
234.129211	131.191269
396.050568	19.735271
396.171783	1166.928101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213109
PEPMASS=425.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213109
SCANS=1626
43.03096	101.593948
45.045525	135.805496
46.065968	24.154783
55.054848	17.140261
56.014164	193.323502
67.054657	20.588293
69.069801	58.304142
73.040176	1192.204102
80.049904	180.800903
82.031334	43.299141
84.044022	23.779701
89.038628	144.666245
91.054184	247.253098
93.057632	3554.807373
93.973839	10.365058
99.05542	4690.097656
104.049744	145.993484
107.061615	79.556839
117.03231	191.026245
117.06955	72.409393
119.048775	414.095215
119.05584	58.029713
122.037209	32.927074
123.040657	19.771864
123.045174	51.244144
125.060104	65.279343
127.055534	44.13467
132.044449	1026.778931
135.031052	76.471985
135.041809	12.121922
135.055328	39709.007812
135.06514	44.651146
135.070221	154.319214
135.094742	10.802992
135.393692	23.384689
135.855576	22.176432
136.050049	69.826813
136.071808	51.093685
136.158051	32.05722
136.463058	11.44074
136.537857	29.73712
136.699249	12.928158
145.063721	81.061913
146.06041	218.616486
147.045303	115.101357
149.047775	232.966125
149.058548	341.672455
151.075439	913.875549
160.039536	1293.783081
161.037003	17.835447
162.067917	1435.547729
162.078506	95.283295
164.079285	34.590527
173.072891	187.748413
174.055206	607.610107
175.062988	156.664368
176.070602	281.711914
177.041824	301.949921
177.055481	689.68158
180.101028	122.431297
181.096405	788.771851
192.065308	1103.913452
203.108551	28.45586
203.11853	663.021423
205.097672	365.010101
206.082474	75.39267
219.139801	106.249626
223.107819	6743.386719
223.122467	39.422646
224.123672	41.636703
239.09021	20.278587
245.115387	41.309807
246.118515	46.111423
249.160507	240.357391
273.160889	49.953873
291.170349	12624.244141
291.188721	27.027264
291.19696	51.633148
292.918945	22.846592
314.150818	26.304934
357.157288	52.611889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213111
PEPMASS=355.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-ROSCOVITINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213111
SCANS=1628
41.039265	30.4639
55.054516	321.894226
56.050846	154.257492
65.038437	657.69397
72.081528	24.787848
82.040337	57.863991
90.735504	13.943238
90.88308	55.30246
90.89859	68.3815
90.997444	66.048836
91.054214	26203.556641
91.062325	87.246368
91.067719	169.510681
91.331314	23.501011
91.678246	17.062363
91.814629	27.47035
91.877197	15.764719
92.714607	10.725064
106.065094	371.200806
108.042648	140.605515
134.044739	473.533966
146.046341	97.153618
147.067978	32.724121
149.082352	58.036388
150.06456	2073.493408
151.06282	46.243164
162.077255	58.708569
163.072739	429.726471
172.086899	48.870327
174.077057	13.865422
175.072479	93.416588
176.096802	78.466911
177.088806	69.237701
177.098587	38.436108
189.086792	36.837341
191.104202	1334.099976
192.10054	73.722855
192.112503	1408.066406
193.081436	73.523727
203.106445	13.299278
204.110336	52.727627
205.113327	93.518059
205.119965	353.92215
205.129501	73.202614
217.1203	311.439575
219.135727	45.976444
224.091965	41.232952
231.136063	449.528046
231.144379	51.204453
233.150848	6104.79834
233.17012	25.131083
234.150497	612.98645
235.062805	22.591202
235.128967	297.123627
235.164932	71.18515
240.113724	114.220497
241.11969	3918.224609
241.130859	81.664902
241.140259	86.229332
246.153519	60.473751
247.164841	99.987228
248.149612	68.000793
249.14769	72.739014
263.163544	38.851944
264.16983	117.704781
277.177277	42.58033
282.159729	288.454315
283.166748	5537.339844
283.185913	84.694008
295.166473	494.85376
296.153046	40.91761
313.166687	11.403771
313.177399	1248.13855
314.172058	72.916931
314.185394	10.081346
337.213013	974.68689
337.224792	88.707085
338.197601	116.762978
338.225647	24.552444
355.203918	72.934738
355.22403	5321.875977
356.220551	34.451752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213113
PEPMASS=308.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RU-32514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2
INCHI=InChI=1S/C18H17N3O2/c1-23-17-13-9-5-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
INCHIAUX=AOPXWEKLKULIEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213113
SCANS=1630
42.03479	43.954388
50.015377	35.191788
51.023808	704.336121
53.039204	93.618568
57.04427	35.379555
65.03878	58.417801
66.033813	185.706497
67.02951	187.582718
67.054756	358.372009
68.050064	174.805191
77.038994	10362.012695
77.048134	145.554184
77.144051	16.320877
78.033752	179.103714
79.054405	199.970444
80.05043	43.617016
80.062752	353.342224
81.034271	392.731293
81.043915	93.73465
81.057419	132.711807
82.028954	67.627815
85.046143	48.093353
91.054787	113.716179
92.049339	208.187241
94.028313	167.776489
94.040436	51.802635
94.065559	613.661743
95.049248	664.669373
104.050011	137.409988
105.0093	60.729191
105.0336	10839.567383
105.045273	556.640747
105.071548	26.696356
106.063133	146.052582
107.0569	10.384022
108.053757	104.97776
110.09166	17.246521
116.04921	94.07811
118.066292	182.723587
119.060532	78.733505
120.041954	50.972378
120.048309	21.983202
122.060654	595.138123
122.067146	38.959049
128.050751	43.923958
133.039734	150.493729
133.075653	267.980835
145.037506	39.777649
145.075836	378.759705
146.071381	95.476028
147.05661	46.290085
148.062775	368.196808
148.074829	35.386665
158.073166	39.539707
161.071136	314.653656
163.088943	47.169186
170.048157	52.913181
170.072418	90.587524
172.088196	123.864212
174.066071	59.815083
174.101898	155.532623
176.08075	81.642227
186.067612	55.328903
187.07579	25.613159
202.060028	333.462128
202.064667	117.987656
202.098022	144.600037
220.072922	24.307083
230.092789	5299.880859
230.107697	68.964592
231.088028	50.868469
231.104004	37.442841
231.110428	15.713412
232.314713	19.83886
244.605118	15.716139
248.1035	682.718628
280.106262	519.397278
280.111298	25.90929
292.106598	52.415348
293.117432	31.490444
307.877167	29.397108
308.139679	15128.102539
308.161896	63.892807
308.181061	11.177013
309.159119	38.068905
309.168915	12.042057
309.988678	17.278625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213114
PEPMASS=463.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213114
SCANS=1631
23.158857	11.0
25.307667	11.0
39.023964	89.0
43.017559	203.0
43.059475	105.0
46.065434	252.0
46.804424	103.0
57.73912	157.0
70.065361	11582.439453
70.074356	134.0
70.078026	70.0
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71.123329	13.0
72.045059	1249.579346
72.232285	13.0
74.061104	198.0
74.807014	14.0
79.054993	83.0
91.053848	108.0
104.061874	82.0
105.071129	308.636353
112.463249	65.0
113.392891	11.0
118.064369	70.0
119.085381	135.0
126.090866	118.0
132.043915	218.0
132.056015	488.0
140.722977	11.0
141.101685	698.0
143.118256	1193.0
146.058334	123.0
146.092499	64.0
169.095978	557.0
190.175461	11.0
237.115036	48.0
247.336975	11.0
250.158386	121.0
252.920853	11.0
263.130402	134.0
278.151581	1477.03125
317.171906	113.0
321.159088	1880.099854
321.190033	101.0
322.169434	131.964996
322.455109	51.0
322.824677	45.0
323.200104	27.0
323.279175	38.0
367.344543	11.0
379.251648	11.0
391.221283	57.0
418.220001	72.0
521.443176	11.0
558.740845	11.0
572.77948	97.0
714.501892	11.0
767.646545	11.0
861.802307	11.0
995.713623	11.0
1076.276489	11.0
1168.847168	11.0
1257.694336	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213115
PEPMASS=485.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213115
SCANS=1632
165.099289	426.190308
343.143341	173.075516
485.252411	872.83252
485.281494	30.747513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213116
PEPMASS=419.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214212-39-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1
INCHI=InChI=1S/C24H30N6O/c31-20(27-11-3-4-12-27)17-30-19-10-2-1-9-18(19)21-22(28-13-5-6-14-28)25-24(26-23(21)30)29-15-7-8-16-29/h1-2,9-10H,3-8,11-17H2
INCHIAUX=UZMWVMXNKZSFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213116
SCANS=1633
37.953171	40.65905
55.05497	124.600639
68.047394	63.267967
70.065308	408.93985
72.081825	118.573601
80.050568	155.504105
82.066345	152.004379
84.081139	480.561737
96.080505	67.084122
98.060028	140.472275
115.055916	49.909256
128.049057	74.635986
129.052185	17.940601
141.044418	89.43425
142.051697	56.058746
144.067108	39.139305
154.050034	37.076679
155.059616	394.139343
157.075195	86.554428
170.098541	52.869461
182.071503	412.639404
196.085938	143.719177
197.107208	863.274658
198.104691	101.870834
209.083099	136.756683
224.118149	280.751801
249.112076	62.443687
251.129593	182.012085
252.113922	106.388039
265.144379	31.150162
278.139587	217.322357
293.177002	64.005211
305.180908	97.013626
307.17395	56.467003
308.185028	57.12587
311.266968	46.846653
320.187073	21409.962891
320.208313	110.05442
320.352509	27.507889
321.177643	85.975494
321.892029	14.549475
321.950195	14.057707
322.246429	13.634428
348.181702	4655.50293
348.195923	240.391617
349.174316	96.787582
349.177277	79.266884
419.255737	7859.050781
419.285645	101.606026
420.287811	17.194344
421.006958	12.633637
421.259827	14.345821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213117
PEPMASS=383.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9769489 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2
INCHI=InChI=1S/C23H30N2O3/c1-5-27-22(26)23(2,3)11-6-14-28-20-10-9-17-7-8-18(15-19(17)16-20)21-24-12-13-25(21)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3
INCHIAUX=VHIJFTXYGDWRBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213117
SCANS=1634
42.034309	157.399948
43.01907	19.975296
45.035664	116.853195
55.054749	1059.924683
56.050011	185.844238
57.034218	134.409393
57.070374	411.8172
59.049686	269.280762
69.070854	164.195007
71.050499	118.261902
73.065025	258.973145
77.037804	51.849308
81.044991	144.730255
83.060471	2749.693604
83.086197	792.344299
83.094452	30.519808
87.044029	71.992142
93.070526	57.381123
95.0606	435.17041
96.068306	1001.541016
107.059982	68.041046
111.079544	17.172293
117.070282	372.180542
120.067833	98.980057
121.072647	48.810734
127.052872	60.675671
129.09137	473.260254
133.102615	13.86622
141.069733	39.339466
145.064697	705.372375
145.069	25.562059
155.062943	50.36256
157.122055	269.755585
168.056305	41.148834
171.09111	113.610588
183.090668	49.293999
197.102173	10.194539
197.10701	757.790588
197.122452	16.009468
197.129074	16.101059
198.115173	1020.48407
199.087128	49.159367
210.116211	92.895172
212.091385	65.339325
212.13623	35.874207
224.094864	24.674025
225.097534	27.194563
225.102615	366.866882
225.119507	48.127026
225.798691	13.475752
226.111023	738.946655
227.117706	2411.414062
227.126862	14.350008
227.135391	39.735584
228.114151	26.12657
237.13887	60.486324
238.144592	127.39801
239.112045	19.942131
239.118591	249.654526
255.145737	77.798531
309.196503	714.566162
337.195221	26.290056
353.187347	55.982761
354.178314	17.962437
355.201508	3094.406006
356.215851	19.167452
381.215698	210.879257
383.233398	20952.912109
383.255402	137.690659
383.261261	17.843105
383.275177	11.404255
383.447388	14.201
384.366669	11.537036
384.626617	17.48881
384.651215	18.48937
385.082672	25.058083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213118
PEPMASS=392.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04418948 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2
INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213118
SCANS=1635
53.420521	11.0
65.648682	11.0
110.158356	11.0
135.08136	107.0
144.413513	11.0
256.651215	11.0
260.165619	11.0
279.228821	11.0
291.356873	11.0
299.531097	13.0
337.247131	20.0
382.427002	11.0
454.360962	11.0
475.258667	11.0
489.817535	11.0
515.02179	11.0
541.457581	11.0
662.228271	11.0
704.111694	11.0
966.766846	11.0
1206.407715	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213119
PEPMASS=410.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04418948 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2
INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213119
SCANS=1636
69.035049	153.765961
75.023125	244.801056
95.029198	6095.036621
95.043076	51.760918
96.039268	115.824783
96.042847	87.436424
112.11219	168.261398
113.039726	1012.735046
123.024117	31317.541016
123.035812	2425.135498
123.711227	18.920284
124.047203	28.702799
127.053871	58.549374
131.050354	143.663986
142.038879	48.631161
144.058105	143.116104
145.064926	115.534431
152.059875	88.730812
153.069962	214.008835
159.045456	141.253632
159.08194	238.908661
165.069183	315.7883
169.062622	84.487976
171.080566	125.416275
173.059296	68.226044
174.066559	90.380058
181.06546	203.050476
182.071777	471.370331
185.097061	389.777832
187.076035	247.024643
192.081085	57.523033
195.081421	186.302673
198.065002	139.760315
201.052261	11.158409
210.065796	238.581772
213.091507	732.154602
223.073441	41.327579
225.090897	3949.430176
225.105118	43.28941
227.107819	65.576302
241.086349	1218.860718
253.085922	119.384491
254.088654	88.37661
412.225098	85.773468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213120
PEPMASS=387.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE IV-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1
INCHI=InChI=1S/C20H23ClN4O2/c1-12-18-19(24-20(21)22-12)25(13(2)23-18)11-14-8-9-16(26-3)17(10-14)27-15-6-4-5-7-15/h8-10,15H,4-7,11H2,1-3H3
INCHIAUX=BVRVGGHTZPRZDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213120
SCANS=1637
66.046738	140.304504
77.038956	192.342712
79.054672	431.26947
81.070183	128.183426
91.055534	194.298859
94.041527	2656.513428
122.036003	5598.086914
122.049828	100.579643
136.954285	17.463799
137.059875	29665.25
137.074448	137.217621
137.824127	16.028961
138.467453	26.425182
205.122635	6364.029297
205.145309	121.73893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213121
PEPMASS=433.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darusentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=FEJVSJIALLTFRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213121
SCANS=1638
29.771151	11.0
31.941401	11.0
37.535362	11.0
41.860081	20.0
43.018261	145.0
48.440956	11.0
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93.062546	11.0
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111.080093	98.0
119.177948	11.0
162.515808	11.0
176.199127	11.0
188.403564	11.0
198.756149	25.0
206.920258	12.0
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304.904449	11.0
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351.213165	94.0
404.014343	11.0
404.671234	11.0
415.612793	11.0
431.228333	51.0
433.257935	163.0
435.23291	40.0
491.557098	11.0
498.055237	11.0
590.513611	20.0
700.515564	11.0
750.287598	11.0
825.149597	11.0
838.903381	11.0
851.358826	11.0
888.058411	11.0
1003.897583	11.0
1038.081421	11.0
1076.400146	11.0
1184.491943	12.0
1262.020142	11.0
1297.685669	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213122
PEPMASS=411.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darusentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=FEJVSJIALLTFRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213122
SCANS=1639
35.064106	11.0
49.244415	11.0
53.002354	92.0
58.031437	207.0
59.014099	262.0
60.398151	14.0
68.013748	270.882324
68.018425	146.117676
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93.45993	27.0
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100.039841	1722.0
105.033234	854.497681
106.017609	11.0
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137.05896	251.0
137.691391	11.0
139.051117	968.0
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140.101379	75.0
142.039551	95.0
157.028809	114.0
157.046524	21.0
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165.070587	133.0
165.201767	11.0
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180.743744	12.0
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204.081146	72.0
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218.094589	49.0
219.074493	69.0
220.110199	96.0
234.096756	90.0
234.221741	61.0
237.107773	80.0
242.137939	116.0
247.989502	11.0
250.133545	38.0
255.394684	20.0
276.101379	107.0
305.127075	286.0
318.09845	143.0
322.243622	92.0
332.891602	45.0
332.968994	11.0
333.125092	2567.172363
333.143829	27.0
335.138641	682.0
335.170776	56.0
339.813232	11.0
354.233673	73.0
358.060181	11.0
361.103973	129.0
361.119202	691.721191
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364.532349	11.0
407.202759	11.0
448.04895	20.0
563.875854	11.0
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600.678528	11.0
647.022766	11.0
699.202576	11.0
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1068.931396	11.0
1076.523804	11.0
1177.734253	11.0
1201.328979	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213123
PEPMASS=415.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxabolone cipionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1
INCHI=InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3
INCHIAUX=KHKDIUPVDIEHAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213123
SCANS=1640
43.054718	116.074211
53.039391	169.646744
55.05492	1976.100464
67.054779	481.587006
69.069511	304.445618
71.087166	341.589264
77.036758	100.957695
79.054268	2557.037842
79.060799	135.99295
81.061478	73.985901
81.069733	677.155457
83.04879	238.947296
91.053757	466.307251
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95.047806	128.742111
95.085655	471.856384
97.101387	741.308289
99.04409	410.933563
107.085464	1833.736938
111.044479	200.774017
119.084839	170.674591
121.101189	158.046005
125.060684	368.972748
125.096626	270.420776
131.08522	98.643044
135.116043	150.261597
137.059204	148.268646
147.116333	106.724304
159.084396	167.801865
159.114639	134.215576
205.158676	76.113167
213.16008	73.784416
219.142456	136.685349
237.163406	99.505379
247.169449	153.717255
247.206482	113.766609
255.174622	290.130615
273.187592	283.82019
291.195984	3693.737305
321.232269	10.614842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213124
PEPMASS=317.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213124
SCANS=1641
39.023079	506.173309
41.038902	1106.336304
42.034103	98.551849
44.049889	304.192352
45.033268	471.694763
45.974648	171.286209
56.038418	32.87318
56.049431	13677.178711
56.057518	94.073044
57.03339	480.501434
57.048172	68.447441
57.069965	12387.207031
58.065407	639.133179
58.994976	75.87886
59.989925	756.208862
62.005974	135.78714
69.044662	930.617065
69.053192	97.774841
71.990532	475.096313
72.043877	42.584763
74.005836	3398.752441
74.059982	29940.353516
74.069855	202.809784
74.449471	18.66678
74.528442	34.55864
74.749207	50.371754
74.824203	23.604223
74.99968	49.658855
75.056816	167.510025
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84.98613	85.283157
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88.021996	76.951035
92.034927	102.276375
95.026085	72.030441
98.004547	87.807854
99.000633	577.775513
100.07328	80.200134
101.016403	587.051697
104.015297	105.120598
112.06266	131.957611
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118.034462	137.428741
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261.101288	6437.992676
261.143402	28.255302
317.167908	356.680664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213125
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213125
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395.173615	3775.234619
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395.200439	55.758366
423.204498	8297.050781
423.224274	133.845749
424.01358	22.84816
424.052887	19.498207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213126
PEPMASS=437.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=JICJBGPOMZQUBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213126
SCANS=1643
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213127
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213127
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213128
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016213128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213128
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213129
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=FFYNAVGJSYHHFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213129
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213130
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DBHGMZQRJDUFGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213130
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417.670929	13.0
433.897095	71.0
671.281189	48.0
1094.187866	145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213131
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-91296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OCc4ccccc4)ccc3)c2c1COC
INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h4-12,25H,3,13-14H2,1-2H3
INCHIAUX=WFPXOWCKXUEKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213131
SCANS=1648
91.053947	2626.53418
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268.084045	267.929657
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273.137421	265.998535
275.120117	40.713703
285.101532	1135.526855
286.117188	36.615185
286.162994	18.422506
303.114594	25.769705
313.096985	70.393021
317.126038	148.184128
331.098938	16.36832
331.106628	694.839966
345.120972	55.224449
345.12793	46.391865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213132
PEPMASS=413.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitrofenac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCCCCO[N+](=O)[O-]
INCHI=InChI=1S/C18H18Cl2N2O5/c19-14-7-5-8-15(20)18(14)21-16-9-2-1-6-13(16)12-17(23)26-10-3-4-11-27-22(24)25/h1-2,5-9,21H,3-4,10-12H2
INCHIAUX=CQVHWLHWUZRTQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213132
SCANS=1649
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535.981812	11.0
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620.196533	11.0
884.705139	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213133
PEPMASS=414.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=noscapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3
INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213133
SCANS=1650
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414.156067	2013.098511
415.165466	113.674477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213134
PEPMASS=436.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AKNNEGZIBPJZJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213134
SCANS=1651
33.563953	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213135
PEPMASS=554.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KTBSXLIQKWEBRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213135
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554.79541	39.743732
555.039246	18.821396
555.237183	99.471703
555.277466	19.783722
555.56427	24.924551
555.812561	11.102822
555.947754	17.220343
555.965454	30.060801
556.772705	20.47496
556.812805	12.412699
557.208191	25.438271
557.231323	19.442106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213136
PEPMASS=332.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flazalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1
INCHI=InChI=1S/C19H19F2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3
INCHIAUX=PPQZABOURJVKNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213136
SCANS=1653
42.034439	472.831482
43.01823	112.088112
43.679279	13.322101
44.049717	11989.369141
44.054214	84.515503
44.05793	98.622948
45.047356	62.733765
49.057713	17.417624
55.01786	15177.885742
55.027294	65.576775
55.235168	10.42609
56.054832	36.179729
68.996033	58.886185
74.059044	30.492506
75.022865	60.717995
77.038101	900.833801
77.596909	34.677814
95.028831	464.294769
97.044579	184.412476
101.037819	104.069473
103.054024	6064.008789
109.044533	2562.990479
109.064781	13.131249
113.039009	60.238411
121.044258	129.004837
121.102516	37.354122
123.023888	3351.042725
123.035667	286.363953
123.060066	2596.665771
123.06765	63.305969
123.075996	33.989658
127.051743	112.179855
127.63662	32.388458
131.048676	189.299332
133.044815	4826.307617
133.059128	130.097839
139.056244	266.613251
146.054565	52.018227
147.060379	161.436249
149.058609	54.032055
150.045654	56.208115
151.055161	16413.830078
151.069336	42.715878
151.825256	10.197349
152.188553	12.091231
159.054825	83.540436
175.055145	179.95816
182.097336	376.468231
233.074829	84.841545
241.08551	19.859665
253.083023	200.279755
271.092804	814.305664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213137
PEPMASS=292.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12436850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2c1OCO2)c1cccs1
INCHI=InChI=1S/C15H17NO3S/c1-16-8-7-11(14-6-3-9-20-14)19-13-5-2-4-12-15(13)18-10-17-12/h2-6,9,11,16H,7-8,10H2,1H3
INCHIAUX=CBFMZONOKPALRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213137
SCANS=1654
42.034405	143.559769
44.04982	8844.859375
44.057632	76.353653
44.112343	15.410583
70.066002	54.266178
97.01265	94.908768
123.024918	79.467392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213138
PEPMASS=428.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RANOLAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213138
SCANS=1655
41.038692	58.064751
42.03437	653.67926
44.049641	415.52832
55.041584	75.354225
55.053947	102.892975
56.04969	1963.784302
58.06522	1991.17981
59.048634	53.231796
65.038918	36.83392
67.053276	56.173645
68.049629	392.074036
69.043007	58.662632
70.064934	8411.727539
70.075325	144.074112
71.047836	58.365017
71.061142	119.769981
72.044624	291.253204
72.080391	450.567322
74.06189	131.304657
77.039215	196.787125
79.054329	288.661285
80.049011	124.959053
81.044479	82.187775
82.052216	131.536835
82.065063	949.858948
83.060257	1054.416992
84.045776	97.448135
84.080086	586.386475
85.076118	770.381592
85.087326	82.697845
85.11982	19.60219
86.061089	153.00885
86.084068	255.991959
91.053978	257.068512
93.069939	48.636372
94.064636	179.415985
95.049271	316.222076
95.060829	54.265724
96.044205	162.720139
96.068268	158.69046
96.081528	656.886963
97.07592	5885.602051
97.089706	125.860283
98.059593	575.644409
98.072464	84.055519
98.083817	17252.388672
98.091187	157.46875
98.101974	127.885109
98.705956	13.184724
98.981674	27.993811
99.081352	258.410889
100.075516	1061.946289
100.100174	174.248428
101.107071	1323.411011
102.091728	84.991707
103.05484	152.646805
105.070236	566.192749
107.048859	254.02977
108.080376	85.358833
109.064087	180.158356
109.076851	93.14666
110.035637	82.525612
111.091507	4370.191895
111.101936	56.07925
112.075027	745.161255
112.092827	38.55471
113.107155	5881.678711
113.120018	93.804283
114.091736	322.554993
114.102638	169.515198
119.048538	287.549133
120.079674	146.604294
121.02887	143.9133
121.065239	295.954651
122.035789	1547.325684
122.094704	227.634323
124.098412	538.670715
127.122208	220.153641
133.065323	130.090286
134.096802	869.628845
135.082672	215.094635
137.060226	542.17749
137.107224	372.428955
139.086563	174.141495
139.12381	524.279785
140.093445	179.99733
147.043488	222.246735
149.059708	335.980255
151.039108	87.955139
151.074081	67.972031
155.117874	3624.283936
156.126785	96.503632
161.061172	274.273621
163.075394	445.317657
179.070267	1419.749268
186.094711	124.39286
188.106461	128.624268
191.120483	156.545837
203.116135	47.110188
204.121994	77.321945
205.134888	65.46431
217.135651	102.19545
222.112778	103.274948
224.128693	682.72821
236.128418	311.94754
245.152496	299.311462
247.14682	67.146439
248.152908	333.809814
260.1763	992.187988
261.160767	167.135391
261.176392	81.052544
263.13736	167.800217
264.145355	584.930786
264.153625	28.610731
265.144836	62.444527
277.153809	165.712143
279.169678	10920.001953
279.190704	144.748993
280.102722	17.688314
286.190857	359.975952
304.191071	163.843628
304.202454	962.704529
410.244446	183.987045
428.254272	8408.697266
428.278839	14.56424
429.289124	47.057224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213139
PEPMASS=450.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RANOLAZINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
INCHI=InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
INCHIAUX=XKLMZUWKNUAPSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213139
SCANS=1656
98.084694	56.063477
100.076019	27.417282
111.091568	42.275227
136.096359	41.569263
163.071869	28.589958
170.055405	38.49007
185.080292	50.358757
213.099396	223.419922
304.202087	90.647331
310.185333	24.255758
327.182922	43.061016
450.235992	2844.562988
450.269104	36.342171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213140
PEPMASS=396.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9379721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)C1)c1ccc(F)cc1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-16(6-8-17)20(27)13-15-9-10-25(14-15)11-12-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,15H,9-14H2,(H,24,29)
INCHIAUX=CDSXVZDXGVYHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213140
SCANS=1657
90.033508	422.06134
123.025406	297.746765
123.03907	41.300995
144.04454	84.449654
145.037033	243.990005
145.040543	190.389038
146.023468	11803.820312
146.927628	12.239384
171.053848	36.192028
189.065994	15447.650391
189.080399	100.3228
189.100357	32.93412
189.953369	11.273745
190.265411	10.522849
191.104736	48.741062
192.112442	128.224869
195.088348	10.914072
208.113068	662.707947
210.790421	10.311386
379.159821	18.228374
396.172333	926.405151
396.206543	36.483727
397.17572	1055.203247
397.217407	54.141735
398.185822	112.299828
398.758301	11.700823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213142
PEPMASS=425.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213142
SCANS=1659
21.692389	22.170628
41.042667	37.048367
43.029686	45.620838
45.044979	182.853836
55.017918	72.465218
56.013096	199.075302
56.049408	65.519684
57.044556	30.298672
58.028488	29.461195
65.038475	71.117088
67.042297	86.500931
69.069679	317.665192
71.06057	138.924469
73.039436	1311.813232
73.046867	21.707861
77.037849	41.045254
80.049324	54.71859
82.028412	60.021038
89.040016	154.269104
91.053741	238.322861
92.048607	104.169685
93.057312	4650.138672
93.065536	94.802711
99.042389	24.16658
99.055283	6385.326172
99.067627	53.65062
102.045296	39.851624
104.049255	301.823639
105.035301	31.652407
106.053024	48.974644
107.0485	31.412016
115.05291	25.308048
117.033638	179.996506
117.070099	233.718842
118.036888	52.435734
118.072845	37.537708
119.048843	553.106384
122.035774	21.445333
123.043816	33.351196
123.067841	20.639311
123.080887	33.745975
125.06002	75.655205
127.054451	29.020523
128.049622	17.904701
130.041428	161.881577
131.04924	47.98222
132.044586	1774.483154
132.054108	33.592876
134.034622	33.38002
134.932343	26.883375
134.987534	20.277861
135.017914	41.720631
135.03006	63.526688
135.044159	76.934425
135.055328	49118.417969
135.069077	370.766113
135.615372	39.806835
135.791809	19.159088
135.797989	22.303041
135.821899	20.895155
135.972855	21.48727
136.05014	471.942474
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136.468872	19.510662
137.068588	91.035194
138.063187	26.397919
144.04277	27.13563
145.028152	261.528625
145.053085	97.358078
145.066223	34.414818
146.059769	229.533463
147.043686	285.307678
148.075287	39.517319
149.046448	186.100281
149.059448	468.340912
149.078094	25.197817
150.053436	111.716408
151.0625	26.672794
151.075119	1216.963989
152.074768	20.489508
160.039337	1423.603882
160.047211	34.617901
161.056503	77.82312
162.06778	1149.301025
163.03656	60.35955
164.069794	190.703217
165.078049	195.696365
173.070801	281.231476
174.055176	759.433472
174.065216	69.599907
177.042404	510.90802
177.054703	758.375549
178.083298	43.640404
179.071274	286.058868
179.084045	18.957724
180.101715	183.490463
180.108398	18.04537
181.097504	868.670959
181.114975	30.898802
190.073166	51.371521
191.057419	93.895691
192.066177	935.723816
192.080215	51.5154
203.118866	657.953125
205.097992	420.487793
206.08255	89.739449
219.139282	55.933842
223.092026	88.824921
223.107956	8169.214844
223.123871	94.750809
224.006088	22.793093
249.159882	299.344055
291.121765	18.934956
291.170166	14728.34668
291.18924	115.686134
291.973541	28.643944
292.156067	20.61384
292.186676	37.339264
292.199036	30.275814
292.484955	26.26462
293.167419	57.712692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213143
PEPMASS=355.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-ROSCOVITINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213143
SCANS=1660
41.038853	77.130241
55.054245	308.035797
56.049408	106.77021
58.065067	117.048714
65.038506	1047.161011
70.066177	74.02076
72.080757	74.483902
79.055595	74.959862
82.816475	38.504894
91.053993	35834.636719
91.06543	369.961456
91.716919	30.276169
91.916138	16.474798
92.022667	22.948006
93.836105	16.171721
106.064751	439.801636
106.072876	77.216202
108.043434	582.504333
121.048309	123.271416
133.038773	41.76952
134.046143	673.389954
135.053558	415.719025
149.081924	56.997723
150.064301	2812.243896
163.072464	717.282654
174.075348	226.976685
175.08168	97.758537
177.091263	81.701553
177.099945	127.726173
178.108948	151.004349
189.088287	198.091293
191.104477	1735.123047
192.099823	46.576065
192.11235	2103.161865
192.123596	72.831711
203.104416	66.084625
205.119247	833.179382
217.12059	455.177643
224.093262	94.272743
231.135452	508.696564
233.138367	101.275253
233.150848	8358.137695
233.159851	19.936691
234.174911	96.598686
235.131165	372.251221
235.168289	71.5364
239.10817	72.887138
241.119904	4362.127441
241.145416	68.905586
245.151459	290.306366
259.165833	19.371992
264.170685	119.650391
266.141052	66.182175
267.139282	62.829227
281.151398	123.290375
282.158295	352.461365
283.155426	43.715355
283.166046	7045.609375
295.16571	1059.927856
296.151093	57.6614
313.176727	1868.30542
337.213745	1127.604248
355.223816	8152.541016
355.25177	110.452431
356.675293	24.130453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213144
PEPMASS=308.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RU-32514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc2nc(C(=O)c3ccccc3)cn2c2c1CCCC2
INCHI=InChI=1S/C18H17N3O2/c1-23-17-13-9-5-6-10-15(13)21-11-14(19-18(21)20-17)16(22)12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3
INCHIAUX=AOPXWEKLKULIEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213144
SCANS=1661
50.015354	76.41066
50.02243	41.876766
51.023129	595.830017
53.038235	137.517456
54.034321	126.304718
55.020046	36.449703
65.038338	68.838387
66.033905	52.593002
67.029449	82.449776
67.054352	536.371033
68.049828	182.40863
77.038506	14339.813477
77.044373	63.042271
77.048943	83.758438
78.034302	197.498505
79.054253	349.941711
80.049324	43.136757
80.056351	44.620224
80.062096	382.247681
81.033142	325.443817
81.045166	104.826447
81.057198	38.583073
81.077179	14.147093
91.053352	57.654163
92.049454	390.525421
93.044182	46.674553
93.069939	56.917339
94.028244	259.301971
94.037888	98.520561
94.064827	832.623352
94.073334	42.372429
95.048859	595.098328
104.049995	133.788162
105.033325	14153.029297
105.044876	762.10022
105.759911	21.318796
106.064865	213.182419
108.081223	247.646194
116.048401	70.873528
117.044289	29.934137
118.048004	46.176701
118.064888	401.840912
119.060234	78.69548
120.04409	40.727612
120.080322	57.511002
122.060211	978.76416
122.071198	57.226055
131.060349	86.830765
132.069382	56.597965
133.040314	287.408966
133.070587	43.968891
133.076965	233.405487
135.092407	65.536972
136.049179	118.737366
136.075516	39.053608
143.060883	138.817276
144.051437	83.359802
145.075699	438.470123
145.091232	21.13269
147.055206	171.270447
147.091492	46.191406
158.071289	57.885914
159.075577	70.69149
159.092285	44.570885
161.070923	403.708801
170.070419	58.147797
172.051498	73.733467
172.086258	67.84552
174.06485	59.850273
174.103424	245.732758
184.087173	55.921135
186.063736	95.153664
186.070526	33.474762
187.075424	77.014923
188.076401	38.952286
202.062881	452.388702
202.098007	305.23877
220.073135	35.926159
230.092422	6252.611328
230.109406	106.381683
248.101883	936.749939
249.095596	28.478418
280.107697	908.606323
281.107117	60.868355
308.045532	53.712975
308.120575	10.516309
308.138977	19415.15625
308.160004	120.525253
309.294861	11.844409
309.357117	12.092822
309.456207	23.671934
309.483612	21.616608
309.569641	21.552246
309.67392	53.766232
310.142517	84.635971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213146
PEPMASS=463.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213146
SCANS=1663
39.099464	60.466076
70.053635	37.375896
70.065048	9030.460938
72.043991	1087.067383
72.049957	21.111427
74.059494	179.278671
105.069344	351.463104
132.056778	223.121307
141.104568	79.099594
143.118332	1420.140381
146.05835	99.682564
146.096878	97.636299
169.097534	447.321198
174.058121	113.448868
278.152344	638.922424
321.146851	75.066437
321.160095	1883.125244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213147
PEPMASS=485.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedovapagon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)N2CCCC2C(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C27H34N4O3/c1-19-17-21(25(32)30-15-7-6-10-20-9-4-5-11-23(20)30)13-14-22(19)18-28-27(34)31-16-8-12-24(31)26(33)29(2)3/h4-5,9,11,13-14,17,24H,6-8,10,12,15-16,18H2,1-3H3,(H,28,34)
INCHIAUX=RUOLFWZIFNQQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213147
SCANS=1664
165.099289	647.536072
343.139862	437.332367
344.136871	33.955307
485.252563	1404.624756
486.243866	47.347874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213148
PEPMASS=419.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214212-39-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c2ccccc2c2c(N3CCCC3)nc(N3CCCC3)nc21)N1CCCC1
INCHI=InChI=1S/C24H30N6O/c31-20(27-11-3-4-12-27)17-30-19-10-2-1-9-18(19)21-22(28-13-5-6-14-28)25-24(26-23(21)30)29-15-7-8-16-29/h1-2,9-10H,3-8,11-17H2
INCHIAUX=UZMWVMXNKZSFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213148
SCANS=1665
55.05423	217.581284
70.06501	374.042755
72.080376	272.948486
82.064522	352.854431
84.081001	309.213348
97.075912	134.999115
98.061684	67.670815
116.047897	65.113937
128.048782	84.85379
130.065384	203.761795
153.044449	66.042709
155.061035	283.200226
157.075333	68.398338
169.07515	193.442383
182.070709	318.400085
182.083664	145.568893
195.07814	42.52652
197.10788	1451.14978
207.064835	84.82785
208.08873	61.940037
209.08255	133.034851
222.102142	83.452919
224.118454	121.983521
249.115173	100.834023
251.126511	302.731354
252.114655	19.418215
265.147278	87.399399
292.155029	135.390045
293.175018	58.503555
305.178467	52.121723
319.826935	28.626812
320.172241	74.392342
320.18634	28361.951172
320.207306	189.620026
320.9552	14.80082
321.126343	12.230057
321.174591	50.609707
321.541046	16.519865
321.920105	15.025126
322.08017	31.583561
348.18158	6505.18457
348.198517	43.514606
348.214935	82.959915
349.171814	77.858505
419.255127	9660.558594
419.277405	39.189751
419.29129	26.714447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213149
PEPMASS=383.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9769489 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCOc1cc2c(cc1)CCC(c1nccn1C)=C2
INCHI=InChI=1S/C23H30N2O3/c1-5-27-22(26)23(2,3)11-6-14-28-20-10-9-17-7-8-18(15-19(17)16-20)21-24-12-13-25(21)4/h9-10,12-13,15-16H,5-8,11,14H2,1-4H3
INCHIAUX=VHIJFTXYGDWRBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213149
SCANS=1666
42.033936	273.0
43.017712	149.0
45.034081	102.0
55.054398	101.0
59.049274	113.0
69.033867	150.0
69.070412	109.0
73.064621	88.0
83.061806	374.0
83.085159	274.0
83.401398	37.0
83.973244	49.0
86.513718	132.0
96.057251	144.0
115.051216	124.0
120.069427	71.0
129.091125	393.0
145.06543	164.0
157.121353	80.0
170.082397	119.0
197.110336	85.0
199.086563	57.0
210.116089	63.0
225.101944	132.0
226.109161	285.0
227.113693	343.0
227.121155	535.0
238.139221	82.0
239.172821	77.0
309.197449	57.0
320.742371	11.0
355.204102	687.48468
381.070557	85.0
383.232635	4555.0
384.80481	33.0
385.26709	51.0
385.732727	25.0
386.164703	13.0
444.406067	11.0
525.820251	11.0
528.070007	11.0
546.431458	11.0
655.673523	11.0
813.920898	11.0
869.930481	11.0
870.282532	11.0
996.52356	11.0
1011.532959	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213150
PEPMASS=392.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04418948 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2
INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213150
SCANS=1667
34.568623	11.0
80.946945	116.0
127.759415	11.0
179.529892	11.0
190.917297	11.0
264.556366	11.0
296.661865	11.0
662.4151	11.0
754.848083	11.0
1015.432983	11.0
1126.92041	11.0
1203.620483	11.0
1261.491333	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213151
PEPMASS=410.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04418948 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(OCC1(C(=O)O)CN(C(=O)c3ccc(F)cc3)C1)cc2
INCHI=InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)
INCHIAUX=LWJGMYMNSNVCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213151
SCANS=1668
45.03363	113.535904
56.049656	108.69593
69.033867	35.854969
74.01535	85.621742
75.023239	513.422791
84.081184	163.108231
85.089775	50.280521
93.034088	75.499535
95.028931	9611.046875
95.036545	220.779053
95.825424	12.105263
96.19651	16.239262
109.045097	26.775986
112.110718	361.204102
112.1175	52.988003
113.039604	1479.487183
113.053185	56.980244
113.752159	48.056232
122.970459	34.940029
123.023865	50646.601562
123.035675	4242.052246
123.127388	34.862068
123.345879	80.287323
123.542679	24.008726
123.700607	30.005411
123.715042	33.879063
123.732658	11.89153
123.790703	12.870627
123.938431	12.276043
123.97113	16.064213
124.080948	12.918103
124.133446	20.550264
127.054222	48.943386
128.063156	48.338444
130.040436	58.606327
131.047485	227.923279
142.074234	84.800438
144.0569	363.617493
152.063141	77.997925
153.070816	217.026306
153.076187	72.303337
154.072235	32.39526
157.061188	47.229782
157.069305	99.628151
159.043839	183.327209
159.076981	72.73632
159.081009	198.015335
160.079971	52.429962
165.069778	818.103638
167.050598	50.616673
169.064621	85.424393
170.070618	210.432556
171.079269	261.417694
174.066055	234.994522
181.063675	193.779968
182.072784	593.653564
185.094482	606.562134
185.100769	21.792997
187.073593	286.522125
192.084702	143.208984
193.063873	40.367001
195.080566	213.534027
196.088043	34.466919
197.095871	198.990448
198.065872	223.554077
201.056442	28.764082
207.078751	64.221581
209.095627	100.785912
210.066452	371.43692
213.057236	48.784794
213.092896	990.213501
223.077301	207.906937
225.090576	6460.540039
225.109863	61.194775
226.061584	118.145287
241.086563	1094.132324
253.083908	235.850037
412.227509	313.595032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213152
PEPMASS=387.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE IV-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(Cn2c(C)nc3c(C)nc(Cl)nc32)cc1
INCHI=InChI=1S/C20H23ClN4O2/c1-12-18-19(24-20(21)22-12)25(13(2)23-18)11-14-8-9-16(26-3)17(10-14)27-15-6-4-5-7-15/h8-10,15H,4-7,11H2,1-3H3
INCHIAUX=BVRVGGHTZPRZDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213152
SCANS=1669
69.069321	233.931946
79.054939	239.264984
94.04071	1976.147705
105.033325	97.425087
109.06292	226.713623
122.036095	4627.322754
122.044579	122.874146
137.059601	28876.300781
137.07222	148.701202
187.092178	19.654964
205.12262	5604.405273
205.131149	115.804367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213153
PEPMASS=433.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darusentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=FEJVSJIALLTFRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213153
SCANS=1670
197.096725	209.237717
213.163177	53.521515
256.787018	10.387021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213154
PEPMASS=411.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darusentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=FEJVSJIALLTFRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213154
SCANS=1671
26.127329	11.0
37.493404	107.0
39.896511	94.0
44.047741	102.0
55.019444	91.0
55.836784	93.0
62.116199	11.0
68.013245	354.0
68.998642	56.0
71.500999	42.0
77.041374	201.0
81.044472	142.0
82.027283	187.0
83.013153	128.0
87.09758	11.0
95.085335	80.0
100.03894	1748.0
103.046867	127.0
103.072372	11.0
105.033287	487.0
112.112	96.0
118.040421	84.0
125.034454	156.0
130.787979	11.0
135.894882	11.0
137.059998	99.0
139.050369	848.182922
142.037704	136.0
142.063904	73.0
152.061859	153.0
157.060028	7032.633789
157.99469	13.0
158.032196	33.0
158.690369	13.0
158.840775	11.0
159.720886	11.0
160.914093	11.0
163.850159	26.0
166.075638	331.0
177.069504	134.0
178.07666	1144.065308
178.48761	11.0
179.071426	22.0
179.16391	37.0
179.218582	39.0
180.113297	29.0
194.073227	114.0
205.085648	39.0
211.114426	149.0
211.331284	11.0
232.0755	87.0
248.105743	85.0
261.078308	98.0
276.101196	91.0
330.097565	82.0
333.121643	1033.029053
336.500275	37.0
359.08905	11.0
361.117126	164.0
470.7565	11.0
541.829956	11.0
604.294434	11.0
654.59613	11.0
678.977844	11.0
719.710938	11.0
816.970703	11.0
818.67749	11.0
851.0047	11.0
934.705261	11.0
1070.88269	11.0
1084.597778	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213155
PEPMASS=415.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxabolone cipionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2OC(=O)CCC1CCCC1
INCHI=InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3
INCHIAUX=KHKDIUPVDIEHAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213155
SCANS=1672
37.009315	71.0
39.027306	204.0
41.039478	201.0
42.010048	139.0
55.01693	350.0
55.054344	5565.0
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67.018295	100.0
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79.054214	7645.0
79.06311	136.0
79.540039	49.0
79.610092	36.0
81.033165	75.0
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91.054428	604.0
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97.100479	1093.373779
97.109932	123.0
99.043777	773.72583
99.049057	121.274147
99.912682	42.0
103.054832	66.0
105.070816	499.620392
105.077126	237.379608
107.0355	46.0
107.050125	95.0
107.085396	3327.0
107.094002	159.0
109.066422	317.0
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111.043594	128.0
111.083313	126.0
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119.08493	924.0
121.063148	291.0
121.10154	466.0
123.043892	244.0
123.07914	119.0
125.059837	835.0
125.078796	123.0
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129.074692	126.0
131.084488	268.0
134.104706	158.0
135.115143	521.0
137.059586	361.493683
137.094925	88.0
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145.06543	79.0
145.101318	759.0
147.114563	170.0
147.121338	87.0
149.091965	81.0
149.097717	73.0
149.132721	560.0
151.074051	198.0
151.193497	36.0
156.091461	100.0
158.111191	76.0
159.082367	124.0
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161.133209	589.0
163.075485	193.0
165.090942	77.0
171.113663	351.0
173.131607	408.0
175.112854	76.0
175.148178	57.0
177.09079	139.0
181.100876	107.0
183.117905	159.0
185.090088	142.0
187.147446	239.0
195.122025	99.0
197.130188	108.0
199.108734	51.0
199.117599	97.0
199.146408	99.0
201.123886	49.0
207.004181	73.0
209.13829	111.0
213.16394	572.0
213.170944	134.0
217.12175	95.0
217.161102	117.0
219.137497	92.0
227.176682	418.0
227.187073	113.0
233.227783	65.0
237.161133	265.453033
237.168228	227.106491
245.185318	75.0
247.169586	282.0
255.169327	254.0
255.17691	509.0
273.185364	1005.0
275.206757	79.0
275.365723	47.0
291.059113	58.0
291.139496	83.0
291.195282	8971.140625
291.20813	325.718781
292.029907	52.0
292.215118	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213156
PEPMASS=335.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=strychnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIAUX=QMGVPVSNSZLJIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213156
SCANS=1673
41.039219	124.733101
42.034393	110.396507
43.017906	108.590515
53.039143	145.490128
55.018147	1910.957397
55.05558	388.387146
56.049911	913.97345
67.055214	131.758179
68.049561	547.037903
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80.049339	496.92749
81.069878	1387.915649
82.065483	176.713181
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91.054184	1499.749146
93.056549	798.660217
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104.049706	114.525635
105.06926	876.437378
106.064972	1706.788452
107.048874	265.553101
107.086349	215.737015
108.081047	1963.416504
109.064621	619.611938
109.091827	170.634842
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115.054016	326.865479
116.061012	143.934738
117.069504	231.373291
118.065201	852.93158
119.085037	484.258057
121.064651	559.075928
121.100212	77.307785
122.060249	540.560974
122.097023	82.757599
124.074593	556.225403
129.070648	1684.616821
130.066376	909.839111
131.088959	141.528076
133.063446	67.132149
136.076416	264.944458
138.092529	164.445129
143.071609	330.529175
144.080856	1838.92334
154.066071	368.204498
155.072571	161.493484
156.080658	6935.426758
157.069992	87.618675
167.069809	121.395584
168.079758	420.08374
168.086227	124.310814
169.078796	355.415314
169.089325	70.194031
170.095917	460.254425
171.091278	589.363831
172.09462	126.590805
176.072327	114.215355
180.080719	341.430573
181.076691	75.648979
182.093781	413.959595
183.066071	101.135803
184.075684	7927.617188
184.11084	126.411797
186.09024	119.470245
192.079422	112.441185
194.059616	190.318481
194.096802	665.867798
195.091736	114.386414
196.074158	598.926514
197.081009	49.103405
198.092529	652.921753
200.071045	64.466911
205.086472	186.891907
206.095932	363.794189
207.104584	222.730286
218.095398	125.644051
220.075546	765.652832
220.110672	412.907471
222.090103	1750.147705
232.113235	118.66272
233.084671	84.507904
233.108658	63.834419
233.122787	78.445488
234.093094	395.326263
246.091675	198.769775
248.105759	435.439728
250.12326	71.680847
260.144165	71.770462
262.085693	79.205276
262.122681	449.681183
264.101837	2570.294678
272.107819	567.655762
273.108551	99.111015
274.119751	273.174164
278.119263	83.545242
289.135345	83.093651
292.134613	408.957275
293.130646	153.425323
306.149048	504.045776
307.144409	1092.150269
334.169525	85.61776
335.175873	130348.960938
335.198151	2250.215576
335.707733	35.264668
335.719574	90.904907
335.981049	40.912174
336.436646	92.854034
337.156372	81.329514
337.652649	63.376953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213157
PEPMASS=385.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Toborinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1
INCHI=InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)
INCHIAUX=BYKYPZBCMBEEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213157
SCANS=1674
79.054985	974.483215
91.054031	4138.405273
93.068062	111.670326
106.041206	1393.243164
107.048889	10660.071289
109.451828	25.292919
151.075439	60263.839844
151.090179	222.287949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213158
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143690-42-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1
INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2
INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213158
SCANS=1675
37.779255	50.330692
39.023643	458.405457
41.039169	730.780334
43.01889	164.340134
43.052444	187.318192
44.049728	2356.932617
56.049599	4168.885254
58.065372	390.572601
65.038719	204.890793
68.049469	403.611023
70.065071	5990.500488
70.072975	216.501556
77.038368	335.819092
81.033173	160.943863
81.057999	203.059189
86.059814	192.010971
92.04953	1014.187317
93.034477	372.92038
94.065475	1587.92395
96.08062	316.711395
98.096519	22617.238281
98.108063	155.40239
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107.050728	57.929832
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110.059731	2777.983887
119.049995	110.24649
121.029083	97.151314
122.059914	4545.629395
123.048447	65.477417
125.023102	143.513138
132.078659	104.205917
133.027359	718.708618
135.046051	199.467972
147.044144	178.439911
150.091019	2777.716064
153.017975	315.104614
163.034622	57.371265
207.149765	2856.91748
222.081131	70.177849
223.079025	80.260529
232.095444	46.823677
250.106812	6932.572266
250.131989	51.834652
251.118546	186.281464
359.159637	1393.997192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213159
PEPMASS=343.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DPI-125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C
INCHI=InChI=1S/C20H26N2OS/c1-4-9-21-12-16(3)22(13-15(21)2)20(18-8-10-24-14-18)17-6-5-7-19(23)11-17/h4-8,10-11,14-16,20,23H,1,9,12-13H2,2-3H3
INCHIAUX=FMBWMNKYNXVKPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213159
SCANS=1676
43.971642	63.323769
44.979656	3235.17041
44.984852	48.294056
55.018078	1258.454224
68.978928	78.190811
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111.09198	209.609558
115.054085	947.364136
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127.05407	1667.778442
128.061783	4095.416748
130.095459	11.566363
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135.024551	161.483887
144.05658	2798.635498
144.068192	86.451103
145.064774	12944.519531
145.076096	113.813133
146.018234	85.403084
146.131119	31.191252
147.025436	622.253906
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153.138458	62.566566
155.049393	580.95343
155.060791	555.437012
156.057098	684.548218
156.068863	67.161736
159.026077	128.166016
161.041748	2590.694336
161.071365	73.345169
171.026306	5416.933105
171.039581	131.392059
174.012222	226.239532
187.022873	225.256683
188.029343	730.214172
188.898087	12.338329
189.036804	45348.910156
189.054062	336.587372
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190.031158	68.195656
190.226227	29.527153
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190.542206	12.511515
190.866623	16.742327
191.032074	713.391479
191.162048	13.745649
199.03215	208.930237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213160
PEPMASS=385.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arrhythmias-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3
INCHIAUX=KZOCHEDMAHPYCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213160
SCANS=1677
41.040012	131.638229
42.032841	49.447163
42.036125	141.084198
43.018066	129.168976
44.049942	591.704224
55.054783	193.547241
55.749184	56.008495
56.0494	196.849808
57.069534	497.368774
58.065018	7485.20752
58.072964	56.015514
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58.698589	12.044351
68.049644	220.284637
70.028297	103.355522
70.065163	419.005005
72.080772	3310.490967
72.091278	35.421719
74.059929	1911.059326
82.065002	136.22937
83.085068	296.407806
84.044533	30.935394
84.080788	1083.764893
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86.095894	481.593872
88.075211	599.013306
96.044113	80.946823
98.062233	120.10582
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100.0756	190.97197
101.095772	140.526566
103.040932	82.932053
104.04953	232.003143
110.096397	46.119411
112.073753	224.853119
112.113564	35.350651
113.115257	62.116737
114.127762	451.840942
124.07502	64.720444
126.129234	56.713764
128.107498	46.224255
128.143417	101.158844
131.060349	12389.814453
131.073364	112.536209
139.123276	69.383614
140.094696	97.973045
141.102325	393.095886
142.123077	2876.335693
144.13913	2568.430176
145.07695	112.619682
159.091721	592.396362
168.124451	83.961472
169.141098	113.807022
170.155136	79.100784
183.148926	106.37429
227.175888	2908.477539
227.196991	75.651833
239.17453	147.455307
253.192535	190.276535
255.207703	519.053528
267.206543	2245.561768
267.224579	74.269882
385.072327	29.691158
385.233765	175.698669
385.244385	39.676033
385.259949	25203.923828
385.283142	124.349724
385.303528	11.789837
385.597656	16.420732
385.628113	21.147007
386.2836	80.295883
386.639587	21.736883
386.794861	22.465754
387.455322	23.397861
387.54187	10.371061
387.873322	21.663204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213161
PEPMASS=396.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101387-97-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1
INCHI=InChI=1S/C22H25N3O2S/c1-12-17(23-8-7-18(12)27-6)11-28-20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25)
INCHIAUX=RUTMNCYLHDVUCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213161
SCANS=1678
52.030922	40.499321
65.03875	1132.532959
77.0382	319.137756
79.054024	880.884033
79.058823	68.94088
80.024925	104.265198
92.049515	63.570827
94.064667	157.283722
95.048744	29.679916
104.049355	104.835258
106.065025	4175.593262
106.072304	37.899628
106.082924	58.620605
107.072975	956.694824
107.080894	36.248932
108.056396	11.991813
108.08062	1326.121094
122.060219	1834.838867
124.076462	241.548203
134.059982	180.939453
136.022583	82.380806
136.075577	3056.260742
136.08519	14.189505
137.024933	22.239023
137.074371	155.341248
137.083359	3451.78125
137.092453	80.767372
140.071014	36.618477
152.016052	254.856384
154.087479	88.298805
156.049515	71.930382
159.091568	40.777843
166.032852	223.103638
168.036652	110.52359
168.047791	14792.228516
168.059189	42.213791
168.0672	30.316988
168.920517	15.576234
170.043686	316.736694
171.090729	98.51828
185.108688	43.600739
199.084213	100.477707
214.110291	540.362
229.133942	6630.020996
229.180573	46.363632
230.127151	46.018688
260.099274	55.391964
261.105255	117.187714
347.167694	39.93185
348.16983	798.062805
362.186249	261.620148
362.192291	99.868683
363.194397	2263.25415
364.192627	49.190113
365.192505	43.751778
396.173859	2460.431885
396.197449	40.006359
398.161743	17.201002
398.168884	110.806709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213162
PEPMASS=324.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyamemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2
INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213162
SCANS=1679
42.034489	700.159363
44.049767	341.272522
56.051075	201.851974
57.069374	85.766594
58.065144	31736.6875
58.074242	341.066864
58.289146	12.963159
58.771305	33.919136
59.275642	19.328466
59.380074	13.000891
70.065041	397.391541
70.07354	53.6549
71.073105	423.734192
84.080368	213.59201
85.088608	714.517395
91.054802	40.671318
100.112144	7694.72168
130.075714	76.447449
134.006439	79.975494
204.066559	516.125916
205.076111	3433.258057
209.028	47.773216
223.030731	145.666748
224.039322	205.781662
231.093613	201.721283
237.04776	5078.538574
237.063004	73.703514
238.06424	65.958298
239.043564	59.520462
247.119019	115.077293
251.064224	94.771622
264.074707	105.400352
279.0961	364.718597
324.165985	177.994476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213163
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-9935 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1
INCHI=InChI=1S/C15H16N2O3S/c1-8-4-14(18)16-17-15(8)13-6-9-5-10(19-2)11(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,16,18)
INCHIAUX=KIYDKXDCNSPKQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213163
SCANS=1680
41.038383	23.28998
56.049854	24.140368
68.049629	48.498318
95.058441	29.594574
96.043816	51.55006
107.047836	45.773777
111.054565	233.897888
120.046021	33.756493
121.010254	113.026337
123.02504	26.254082
125.056221	35.18721
131.048416	33.806084
133.051758	29.952379
135.026474	49.839447
139.073883	42.152084
149.058762	43.994968
151.020737	100.803574
163.022278	80.375595
164.016495	115.966499
164.030823	31.084019
166.00618	42.690331
166.029617	58.276772
174.047256	45.737206
175.017868	59.973763
176.029312	18.106041
177.002457	25.205387
177.03801	70.696899
179.013168	57.789764
179.041138	134.45546
192.023804	27.706558
193.034195	56.454723
194.025375	64.351418
194.039886	81.818947
199.042648	29.992367
201.037842	61.269875
202.044174	77.182236
203.053635	102.523895
204.011017	151.761948
204.047165	34.253414
206.038223	25.995836
207.049026	107.387749
210.058685	156.059219
216.054016	44.684933
216.061188	68.64167
219.046219	45.322079
220.044205	100.49913
220.053314	42.863686
221.030075	66.008873
221.063568	152.861389
230.06311	38.760815
231.046677	43.238163
231.06868	75.539612
233.060883	74.384491
233.066559	37.441292
235.081009	85.80603
244.043823	36.762619
244.054886	57.279572
246.058136	125.593033
246.080948	23.343634
247.046066	40.905865
247.077362	65.238754
257.049164	105.204987
259.052277	116.407959
260.072723	138.544815
261.052948	14.887894
261.084839	53.783367
273.043945	59.175259
273.07196	63.996078
274.076294	297.483337
275.046234	107.563469
277.102325	69.851761
288.064331	15.824001
289.06424	241.553741
291.057373	30.387938
305.094757	1799.186157
305.107147	60.654629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213164
PEPMASS=321.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camylofin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
INCHI=InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
INCHIAUX=RYOOHIUJEJZCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213164
SCANS=1681
30.265488	29.430361
37.007328	49.13435
39.023083	59.214611
41.038937	372.850372
42.034054	131.374344
43.054462	400.343628
43.494411	35.73048
44.049774	5182.30957
44.054352	91.735893
56.04929	16.929123
58.065968	91.1716
65.038544	72.120239
69.069901	1254.441528
70.06517	434.278412
71.085411	146.296051
72.044914	123.32811
72.080887	11855.101562
72.088997	29.690048
72.092247	52.103951
72.863617	21.782055
73.029022	137.754059
74.096619	625.090515
77.038155	100.829521
79.054314	1929.533081
79.061546	40.66312
85.089195	115.548157
86.095741	595.383911
91.054085	3624.043945
91.064888	68.293907
98.097343	140.375259
100.03981	109.525826
100.085594	83.396759
100.101685	39.847031
100.112061	31739.650391
100.124603	322.088531
100.538223	23.1007
100.888924	17.735477
101.096603	14.887289
101.109474	83.075455
101.121651	23.596951
105.033051	32.640991
105.070091	1333.975952
107.049339	1738.244629
107.056213	42.937298
117.056984	255.531433
131.086273	28.916807
132.080658	1734.321167
135.044098	1699.195557
135.053925	47.821312
145.101212	51.029041
160.075394	319.991669
178.08606	1219.42749
205.124161	48.632446
248.16423	1006.187683
304.224121	20.895557
321.250488	44.371311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213165
PEPMASS=400.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1
INCHI=InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3
INCHIAUX=JDQWJVUVMKPZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213165
SCANS=1682
42.033669	443.495026
42.037045	41.399105
50.439537	32.575428
55.018047	31.920147
56.049747	170.130951
57.997131	63.767269
58.051926	29.409967
58.065189	40733.804688
58.074375	676.808044
58.286781	62.996864
58.291935	20.092493
58.540264	12.224321
58.605312	21.681036
58.645554	17.556038
58.719166	13.050176
59.063183	59.283558
59.074284	52.243904
65.039246	49.905617
91.053864	141.013123
93.033394	47.541039
105.032944	31.560137
115.05452	87.474991
116.057594	35.800701
117.069702	559.584473
129.03476	46.398293
137.021713	44.862453
239.069992	946.056152
251.067047	25.515997
264.077454	36.706165
355.129608	118.752022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213166
PEPMASS=535.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB236057 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1
INCHI=InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
INCHIAUX=WXAKEEQOWUHGCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213166
SCANS=1683
56.04929	65.941757
58.065731	200.326813
84.080421	217.722839
110.095284	390.008209
277.098022	162.974991
535.268066	1608.864624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213167
PEPMASS=427.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2
INCHIAUX=QRJJEGAJXVEBNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213167
SCANS=1684
55.04121	59.945271
69.044403	854.286621
72.983421	16.101141
81.04467	3577.444092
81.05397	69.199608
81.962875	17.397537
82.052452	9856.132812
82.064598	93.630814
82.637611	32.989254
122.998817	154.227661
130.039551	61.680389
136.007751	117.41835
138.011734	61.48785
158.976135	10260.175781
158.990173	100.272141
158.994934	43.353569
160.479797	17.923038
160.973221	2954.24707
166.005096	382.647583
168.00116	88.130684
170.977219	244.978516
172.97403	90.431877
183.971497	52.882072
227.013412	313.222717
229.012985	46.352646
234.042984	5241.936035
234.058044	123.281174
236.038574	539.059265
268.002991	89.208115
269.012024	1099.723633
271.010498	257.662018
427.991913	727.555664
428.013947	28.603954
429.985138	586.880737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213168
PEPMASS=599.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213168
SCANS=1685
55.055447	62.652851
71.049721	140.636795
93.069206	126.109268
95.087013	249.190994
96.080772	75.896431
103.05471	35.514915
108.081902	151.446884
109.044785	1848.205566
109.062065	84.033424
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118.062508	83.825241
120.081482	126.656693
121.064941	1056.992188
123.023872	127.279022
123.063782	139.254074
123.080505	183.288544
124.075089	192.435776
127.050056	661.453308
128.034912	244.690887
135.060379	765.307129
136.075409	601.646851
146.060318	60.929722
147.060226	228.36969
149.075806	34.191738
152.070831	95.625343
153.102814	807.427979
154.086304	399.584656
159.058975	138.800201
161.077225	98.203712
163.055908	493.772522
163.085403	207.335953
163.095612	70.177132
164.070404	1149.193115
173.076324	111.226059
175.090256	41.092571
177.070816	469.02829
181.090668	54.592625
181.097321	1576.00708
182.083191	197.995087
201.106506	368.4021
205.097	46.407055
209.126129	297.1297
210.113785	458.299225
218.132904	81.833984
219.11853	948.177856
227.137711	149.4133
247.112259	93.436829
327.146667	207.384384
345.160034	752.116272
345.172424	46.323769
346.15567	80.96888
355.142975	54.294422
373.156067	224.536896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213169
PEPMASS=336.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ontazolast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2
INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)
INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213169
SCANS=1686
41.038975	211.715057
53.037315	139.637772
55.054329	2548.06958
65.03904	351.111115
67.054214	2625.01416
69.070312	245.395157
77.039085	490.434387
78.033958	1199.785767
78.041214	89.516655
79.053741	738.626648
80.049683	209.715271
80.063385	123.500145
81.069511	192.725616
83.085838	508.230713
91.054947	95.159676
92.049232	1217.337036
93.038643	113.034782
93.057213	17923.767578
93.06958	808.14502
93.620201	27.905054
94.055916	132.463943
94.092278	55.469513
95.061829	62.66703
95.085472	7405.697754
95.092682	259.609283
104.049416	135.341644
106.065117	19842.568359
106.077095	91.691841
106.085579	65.752403
107.049042	1877.565674
107.081879	158.154327
107.379044	10.097884
107.680901	47.118614
117.058121	659.27301
118.064217	1049.414673
120.080933	2752.953369
128.062485	46.985603
130.065063	582.12207
132.080582	809.932983
134.095993	392.365295
144.080078	157.199539
146.096802	358.716583
149.07106	6897.438477
149.086777	58.230679
150.068542	114.718773
159.10463	228.050339
186.127609	131.059692
188.143311	29213.054688
188.159988	155.225708
188.222244	12.466703
188.54129	14.483734
188.971497	25.290802
237.104019	59.184765
336.207153	828.721497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213170
PEPMASS=626.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoptozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
INCHI=InChI=1S/C33H25F6N3O3/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)42(18-19-3-5-22(6-4-19)30(40)43)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H2,40,43)
INCHIAUX=ZIMMTPFXOMAJTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213170
SCANS=1687
68.964508	53.761448
82.944382	18.305882
91.053612	686.831299
105.071541	249.578186
106.065506	59620.371094
106.076912	2507.980225
106.605911	58.422485
106.823708	21.090029
134.03537	115.059349
134.060486	66250.5
134.073761	3334.814697
134.160095	43.577591
167.072464	145.128693
178.078125	34.698406
183.081757	562.554321
194.073395	29.694696
195.067932	143.97551
210.090317	464.821045
211.077011	173.350586
221.077881	59.173744
238.088058	92.295372
477.101593	566.183655
492.127319	14912.978516
492.154449	102.342773
493.1698	59.200325
581.170593	120.068115
582.17041	86.190102
609.163696	939.80011
626.188965	1635.64209
627.178955	158.920883
790.703552	12.197561
870.703735	69.954247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213171
PEPMASS=399.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213171
SCANS=1688
28.519011	11.0
39.0233	115.0
42.033375	47.0
58.064838	116.0
65.036247	131.0
68.049408	108.0
70.063225	76.0
71.918472	20.0
74.059944	165.0
76.536201	11.0
77.039917	89.0
86.059814	110.0
86.067101	121.0
93.032692	167.0
98.096512	527.0
98.123077	11.0
114.091202	85.0
116.114899	100.0
123.043167	194.0
124.060242	117.0
128.061279	107.0
133.028214	104.0
133.354477	11.0
135.084885	120.0
135.35701	11.0
160.623093	11.0
169.255447	11.0
190.157852	11.0
194.610519	11.0
200.064377	114.0
233.899323	11.0
347.007355	12.0
414.895172	12.0
416.714264	11.0
565.562134	20.0
579.058289	11.0
582.343445	11.0
603.823303	11.0
625.205139	11.0
648.701904	11.0
743.746643	11.0
840.198364	11.0
1267.668457	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213172
PEPMASS=421.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213172
SCANS=1689
34.640614	11.0
43.01865	146.0
70.064537	92.0
102.090767	122.0
142.224808	11.0
146.035416	83.0
187.071228	82.0
361.160065	69.0
421.172729	72.0
464.364349	11.0
782.5495	11.0
962.129089	11.0
1125.475952	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213173
PEPMASS=429.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL6666 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
INCHI=InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)
INCHIAUX=WJHBDAIAIDOONY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213173
SCANS=1690
24.114826	122.0
25.297449	161.0
28.126163	118.0
40.918739	107.0
42.035496	391.0
43.02916	1002.0
44.037338	337.4263
50.056114	131.0
51.188084	110.0
56.935822	111.0
57.057953	135.0
58.065075	30466.0
58.074516	164.0
59.061218	100.0
60.055317	1264.0
62.315521	123.0
68.024368	261.0
72.044754	1474.0
72.055725	102.0
76.075218	138.0
83.059937	1934.0
84.073845	112.0
85.051132	397.0
85.058861	155.0
86.046707	125.0
89.039101	191.0
90.046539	3602.0
90.942581	123.0
98.071739	102.0
100.086792	12431.402344
100.097878	165.0
101.084305	145.557022
104.053139	184.0
104.062622	194.0
105.042862	161.0
105.047691	124.0
109.064674	119.0
112.007156	120.0
115.017509	544.0
118.041153	9741.0
118.048859	99.0
118.054039	142.0
118.946541	100.0
119.038887	125.0
119.049255	12229.0
119.359619	99.0
122.07225	112.0
125.083267	181.0
141.060287	103.0
142.006714	201.0
143.012329	890.0
144.002228	176.0
148.075226	100.0
156.087341	118.0
159.080185	178.0
162.091324	3757.186035
163.099091	7963.866699
167.012222	199.0
169.015015	818.0
171.013138	165.0
174.074646	158.0
178.063446	146.0
182.034637	214.0
183.050247	98.0
184.033035	127.0
185.035385	813.0
185.044586	110.0
187.101303	101.0
208.042542	265.0
210.030151	2261.0
210.04715	113.0
212.028519	325.0
215.09166	113.0
222.050415	103.0
224.068787	221.0
238.097519	98.0
243.01828	306.0
249.065002	340.0
250.061203	2077.0
250.074707	178.0
252.071243	216.0
257.166809	108.0
260.048615	135.0
263.089142	102.0
265.106232	150.0
267.088287	2937.306396
267.101349	101.0
268.085358	120.0
269.120636	210.0
270.035583	99.0
276.001709	112.0
285.042908	4170.742676
287.038361	359.0
289.083496	140.0
291.084351	513.33728
291.093018	279.662689
294.123962	1016.510437
300.075256	549.0
303.053375	354.0
303.140289	118.0
305.106232	523.081726
310.036987	593.0
311.150543	297.0
318.08667	109.0
325.073669	2852.599121
327.054108	164.970169
327.065063	1725.979614
329.059509	581.316284
329.103058	107.0
330.100403	12631.795898
331.117493	673.744629
331.133331	290.0
332.095856	1425.460815
334.150208	113.0
336.147278	776.0
342.10083	100.0
345.134674	621.0
347.036621	106.0
347.125183	1889.556519
355.094147	723.950989
367.094727	613.0
369.088989	231.0
370.132172	5155.091797
370.155975	287.0
372.121765	6119.157227
374.117554	1175.0
377.175262	152.0
387.158936	529.0
389.169312	141.0
395.124512	205.0
412.15448	2114.457031
414.148773	431.279999
429.180023	3155.857178
430.239929	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213176
PEPMASS=441.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162884 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29)
INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213176
SCANS=1693
35.348854	17.546217
56.049747	38.135319
91.05368	283.567719
106.064575	40.865227
111.048065	16.611971
117.059166	123.585175
118.065399	2926.669922
118.074646	29.786015
118.079239	65.501396
120.080429	215.800735
120.087479	17.139839
124.055916	23.816088
130.064743	36.647221
132.066254	31.706652
135.048569	49.47797
136.055099	95.558159
137.051376	87.694733
144.079514	27.230682
145.929565	11.111439
146.060074	10871.366211
146.072113	71.961205
146.078415	44.803177
147.057999	61.445023
148.056244	92.702408
151.067322	167.302139
159.093674	53.711895
163.065903	23.176687
163.081436	36.416798
163.08728	60.073536
164.077087	36.768829
165.080978	86.936859
170.081512	27.461006
171.0905	47.18116
174.057404	60.629387
175.085037	23.941332
181.078369	26.456739
181.089172	78.877182
182.050171	34.626431
187.08429	30.014679
190.089783	14.914451
195.086563	35.971596
195.092575	187.334305
195.103333	28.474768
196.101929	34.695328
209.108658	49.645035
215.119766	24.427483
222.11763	43.799679
235.124161	327.81012
235.131668	32.226036
297.124451	71.722466
322.11792	61.989128
322.12326	34.031227
362.029663	71.171326
364.025421	80.74826
390.025604	86.674004
392.024048	58.440269
397.204254	76.332146
407.050842	84.625114
409.049957	96.230362
422.052185	37.78627
423.049591	12.201827
424.041931	10.235315
424.047119	15.152033
439.074371	14.277381
441.078003	24.268997
441.197113	24.909845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213177
PEPMASS=439.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remimazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12
INCHI=InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
INCHIAUX=CYHWMBVXXDIZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213177
SCANS=1694
78.034988	118.913902
80.049217	670.934021
119.060104	303.485962
147.05748	196.899902
155.056931	60.528263
207.089401	62.967663
218.080933	283.343506
261.001648	224.656219
275.013824	65.474205
282.104919	92.654404
283.104004	61.841473
285.003326	99.054169
296.993408	52.232834
297.002716	409.081085
298.999542	176.968185
324.012482	681.408325
326.006378	162.195663
328.006927	441.861267
330.005768	264.618347
335.014648	146.44519
343.005859	63.153332
349.020233	102.097244
360.034058	741.84668
362.028778	6111.591309
364.026764	2427.201416
379.05603	231.563416
380.041138	68.627884
389.039795	59.350559
390.023285	4889.456055
392.021759	1859.417969
392.047394	39.039204
407.05014	6607.514648
409.047363	3134.921631
422.049713	2899.087402
424.047699	1357.425659
439.076599	1827.484253
440.059906	40.479176
441.076965	727.42395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213179
PEPMASS=441.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213179
SCANS=1696
42.035618	124.476906
56.04929	51.23111
77.038406	267.967499
79.054657	164.877594
80.049736	330.744904
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102.035233	40.716221
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115.05407	154.731339
116.049019	77.526024
117.044479	162.62146
128.063202	82.165367
129.044571	141.368362
139.053284	41.006035
140.048798	572.514954
141.071426	154.434845
142.066223	21.327679
147.055145	39.214985
151.051712	142.229004
152.061569	629.932312
153.070496	1277.654663
153.079498	43.701115
154.065323	123.845047
154.070648	41.694866
160.051392	21.101355
161.034851	1128.92749
161.04361	101.353081
163.053894	345.004883
164.0625	44.815918
165.069901	2328.805664
166.063919	423.29776
166.079208	212.166931
167.085114	556.681396
168.067673	87.332718
173.035263	447.508362
177.056396	223.589447
177.070221	161.215744
178.067825	428.172577
178.078033	2600.375977
178.087723	22.633127
179.046249	62.632275
179.087662	20.423506
180.080597	4636.857422
180.096039	54.357277
181.07637	80.983231
189.065491	1460.855713
190.064896	2977.897705
191.044144	210.287094
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192.057144	47.06686
192.067871	736.737854
192.080612	5197.027344
192.10054	60.108448
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196.078369	27.511322
205.075638	604.177307
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206.083725	1897.339111
206.098358	180.323654
206.110489	91.177353
207.074554	38.107075
207.091537	8650.009766
207.105667	66.887321
208.069855	12.239434
208.113358	575.624695
208.611862	14.349649
210.091324	293.069
217.089447	60.574326
218.097137	531.786743
219.102264	50.920967
220.09935	670.330811
221.119919	19.019548
223.121994	45.252026
233.071762	54.233173
233.105057	62.54689
233.110458	103.051117
233.118027	19.156593
234.115219	849.983459
235.097885	1414.578857
235.123077	3454.979004
235.141922	27.217766
239.083801	37.39743
251.127243	56.02594
261.102356	35.622757
262.103546	36.292984
262.112885	121.810829
263.129517	1405.414185
263.141571	58.189095
296.111572	54.465443
309.101593	293.362183
310.11377	61.237873
310.123047	26.016546
322.094635	27.903276
322.100464	90.292015
324.113068	104.006538
337.095581	395.670074
337.115234	15.254713
338.104828	1104.984619
338.11322	147.404007
338.122955	17.391478
339.228699	12.938
348.099518	39.588577
349.08847	88.066017
349.106232	61.446892
349.110168	689.947998
350.092316	1254.969971
350.121338	73.130119
350.129517	29.871386
352.108063	3795.800049
353.120026	135.865738
365.106018	15.825893
367.120667	371.262238
367.150421	14.098617
368.101501	13.92329
377.145569	74.95266
380.136566	509.048279
380.142303	78.191124
380.163025	32.781975
395.149017	540.453491
395.155029	117.146729
423.157135	114.497795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213180
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213180
SCANS=1697
55.053532	99.385742
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153.069763	1561.70105
163.056366	150.489456
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165.05748	35.421818
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178.06485	128.38623
178.07811	1136.800781
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180.080627	3108.675293
180.09079	101.50013
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192.079498	732.681458
193.088852	213.170105
193.100952	28.534601
194.096313	548.201599
195.08197	120.458382
196.074493	54.634541
205.074554	325.930511
205.079437	50.905045
206.083923	1305.530029
206.097153	88.991547
207.091736	9388.806641
207.109055	40.452744
208.013809	26.546631
208.075851	701.725403
208.13501	29.365459
208.35022	21.216467
208.605255	23.634634
209.115051	44.877506
210.109528	38.211864
232.112518	29.069199
235.085281	483.022308
235.097778	3188.768311
235.115601	14.242468
263.155762	85.680878
273.141571	45.655361
290.142578	58.535831
291.074921	24.209244
291.1492	2803.760254
291.173798	22.844812
292.160461	79.956345
306.172699	159.768509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213181
PEPMASS=458.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213181
SCANS=1698
79.055122	56.60828
150.676941	14.211262
178.077911	164.112778
179.085022	248.381744
206.08696	46.106319
207.091782	739.175354
207.108536	23.593639
229.074966	96.574242
235.095413	21.744438
246.099365	42.957691
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271.131195	80.318077
285.135071	164.318314
285.157867	15.038446
286.140198	23.249668
300.146942	716.49408
300.155457	39.568436
300.177856	13.280361
301.200958	18.577429
302.204498	24.264139
303.214142	24.333693
317.135681	27.235592
328.150299	75.537155
328.156921	129.192612
346.154694	49.124439
401.196106	29.754955
415.199127	15.830768
415.203522	34.911224
430.20639	49.412163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213183
PEPMASS=438.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonantradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2
INCHI=InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3
INCHIAUX=FFVXQGMUHIJQAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213183
SCANS=1700
39.023006	208.926071
43.017998	750.845581
44.050014	184.131287
55.054276	908.530457
56.012516	34.143982
57.033195	205.500687
65.038918	325.33255
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68.013138	110.096313
68.05043	331.482849
68.997955	848.478271
69.033241	226.020081
77.038429	584.404846
79.054291	3352.19751
81.069878	3665.641113
81.077545	111.999611
82.065872	1194.364746
83.085701	365.171204
84.04464	99.940865
84.081009	1135.918823
91.054184	17667.171875
93.033699	325.087097
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105.069176	2161.596436
106.065132	965.441223
107.049622	2342.349854
107.086021	2294.742676
108.043137	136.306168
108.081017	1664.260498
109.051971	523.692688
109.066086	51.393593
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110.017418	84.02739
110.038109	91.012085
110.051811	164.523666
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110.071251	133.187592
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120.080742	55.704857
124.03997	52.704697
124.075607	3461.044434
125.096512	57.280491
126.055023	5090.276367
134.059998	1872.244873
135.044083	1004.984131
135.049576	127.793976
135.059586	82.764076
136.046432	142.106125
136.07605	226.401672
138.054764	14221.597656
138.064621	37.16785
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147.117249	679.297607
148.075775	115.235611
148.112183	108.222343
148.121094	118.210411
149.095322	147.643723
150.05545	926.635803
151.057938	170.289047
151.946884	87.583321
152.010513	120.595146
152.071182	225248.703125
152.08577	7499.36084
152.253204	42.941967
152.27092	48.589367
152.429245	492.934906
152.436493	539.208252
152.57399	31.210064
152.647842	29.089226
152.852371	46.6516
152.900284	87.497971
153.06514	125.67926
153.143738	29.01436
153.409149	31.142046
153.436569	49.181732
154.049057	146.02359
159.06691	82.260574
162.054962	2171.986328
162.126251	100.312439
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166.085266	804.84198
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180.066589	481.263519
181.070251	169.173035
182.080948	548.555969
186.129379	97.229118
190.086243	2775.587158
194.081253	11733.30957
194.111938	80.984161
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202.08606	103.018784
202.101547	80.410133
203.092026	268.033539
204.137283	283.475098
214.118347	162.24678
214.127747	95.580193
215.124451	147.807053
219.090714	42.059353
230.11972	177.766815
232.096451	184.183487
232.13295	14866.525391
249.134201	87.079903
250.143768	14588.05957
250.1633	86.85218
274.134796	122.862663
274.143768	1316.324707
284.163727	126.922188
292.155701	1127.114136
298.18042	6764.763184
314.171936	138.833786
329.19812	66.76152
336.197021	213.940033
340.189667	3781.423828
378.243744	723.080261
379.241699	186.108887
396.254364	2405.81543
398.21109	32.234409
420.253998	129.373184
421.260254	52.07835
438.264801	5133.430176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213184
PEPMASS=479.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213184
SCANS=1701
25.791185	116.0
28.314724	20.0
30.47641	126.0
33.182804	69.0
47.053425	15.0
62.411026	107.0
90.046127	83.0
91.054947	86.0
91.060944	138.0
109.95385	56.0
116.03199	67.0
117.951607	133.0
118.065605	357.0
118.677666	11.0
123.120872	88.0
132.977493	27.0
133.028214	109.0
133.090988	195.0
133.962769	90.0
134.071854	45.0
134.096527	41494.0
134.111862	67.0
134.117325	27.0
134.237396	11.0
134.288345	83.0
134.381195	33.0
134.679947	46.0
134.842041	93.0
134.942535	40.0
135.017349	16.0
135.07576	21.0
135.092834	281.235931
135.182297	94.0
135.521515	68.0
135.528824	28.0
135.634903	20.0
136.374878	27.0
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136.54184	27.0
158.666443	16.0
171.058334	12.0
269.60733	11.0
346.178558	297.0
348.319305	48.0
479.266541	1728.611328
479.303223	159.0
630.809875	11.0
725.121094	11.0
763.68866	117.0
846.035706	11.0
946.738098	11.0
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1026.563599	11.0
1175.2052	11.0
1281.849976	79.0
1281.900635	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213185
PEPMASS=457.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213185
SCANS=1702
45.033245	550.48291
57.069954	195.253189
71.085655	195.862869
118.06292	129.692734
134.096573	7787.103516
148.113083	135.78064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213186
PEPMASS=385.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Toborinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1
INCHI=InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)
INCHIAUX=BYKYPZBCMBEEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213186
SCANS=1703
55.015938	115.189865
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94.040855	235.995697
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105.033104	1478.669556
106.040146	2935.443848
107.048225	18365.662109
107.060661	311.026398
108.047333	168.094742
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109.066895	121.187714
118.040298	2057.226807
119.059952	199.083984
135.044037	4942.175293
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136.060211	41.217712
150.933121	61.756603
151.038116	29.081373
151.061951	216.887909
151.07547	120936.171875
151.090195	1122.483154
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151.68895	22.296928
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151.863083	38.188431
151.869934	42.270523
151.907974	23.621698
151.940643	35.919346
152.04393	19.730196
152.275208	20.81085
152.340744	44.811569
152.563385	18.729477
152.609741	61.620979
152.674362	31.676666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213187
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143690-42-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1
INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2
INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213187
SCANS=1704
39.022812	290.628967
41.037655	653.512207
42.033009	287.739746
43.053467	114.726677
44.04834	1581.35376
55.053062	108.97831
56.048279	3320.421875
56.05447	114.99791
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92.049545	842.785217
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94.064079	1559.273193
98.095848	17385.857422
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100.075424	233.815521
109.052551	900.147888
109.066856	90.516327
110.059799	2017.373169
119.049675	95.114975
122.059647	4257.556641
125.022758	137.874313
133.027222	696.739502
148.075226	73.40345
150.091019	2190.223877
153.018265	196.594452
192.042557	86.108437
207.149765	1923.774048
222.075363	383.80011
250.108047	4465.439453
359.161896	687.683472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213188
PEPMASS=343.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DPI-125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C
INCHI=InChI=1S/C20H26N2OS/c1-4-9-21-12-16(3)22(13-15(21)2)20(18-8-10-24-14-18)17-6-5-7-19(23)11-17/h4-8,10-11,14-16,20,23H,1,9,12-13H2,2-3H3
INCHIAUX=FMBWMNKYNXVKPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213188
SCANS=1705
27.532097	36.180016
44.978291	3976.357666
44.984364	91.70163
55.016983	1198.804443
58.99398	113.951622
70.065361	123.026413
97.008186	87.987221
97.075798	58.04192
103.052116	44.42345
111.091843	226.829132
111.100563	44.677814
115.053574	1158.087402
117.069305	3717.30249
117.086357	53.60144
120.142723	21.235361
121.012482	263.881195
127.053596	2073.86084
128.061325	3851.588623
128.593887	24.839626
131.048859	474.068726
135.026764	164.931671
138.115402	70.628815
144.0569	3041.526367
144.081192	10.57891
145.064362	13959.744141
145.0811	92.299431
145.377548	17.38286
147.02626	575.746399
153.139252	276.26178
155.048218	894.675903
155.060181	349.715027
156.056229	920.707275
157.066147	44.058327
158.17897	14.167584
159.026199	115.897644
160.036224	177.216415
161.042343	2430.112061
171.026047	5882.806152
171.04155	25.534443
173.020767	70.872765
174.014023	70.105263
187.022202	277.065216
188.029648	1075.038574
189.021912	32.402058
189.037445	49703.839844
189.053345	558.836365
189.154663	12.707693
189.435577	17.421749
189.602768	24.801128
190.162827	41.663876
190.468246	27.520067
190.543991	32.713112
191.031738	640.323486
191.305588	13.975533
199.033432	130.838821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213189
PEPMASS=385.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arrhythmias-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3
INCHIAUX=KZOCHEDMAHPYCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213189
SCANS=1706
42.03244	201.850159
44.048294	519.342651
56.048244	53.867851
57.068855	617.369019
58.064266	4305.543457
68.048218	129.773712
69.069427	45.966984
70.027397	98.18457
70.064621	187.425156
72.04377	103.246178
72.079773	1770.388306
74.059166	952.295593
82.065361	96.464264
84.079453	456.323517
86.059265	502.849396
86.096024	438.438416
88.074974	279.409576
96.079834	121.098076
98.058517	74.133385
99.080711	129.930801
100.07505	81.104424
104.049721	165.612518
112.074547	118.789169
114.1287	202.936478
124.07531	110.097679
131.060364	6793.984375
131.077927	102.496178
132.055786	87.959358
139.122482	61.132851
140.093979	179.428391
140.144623	63.342575
142.122391	1853.122803
144.138641	1860.991089
145.076599	82.437653
156.137665	62.077782
157.077728	62.652443
159.092651	288.480316
168.126984	146.805298
170.153275	34.049316
183.149673	111.942085
227.175659	1531.492188
227.198975	12.080184
239.16478	96.706657
239.173294	220.378738
253.192871	105.948578
255.208481	117.553726
267.206665	1784.916016
267.220703	51.508053
385.260071	14613.06543
385.285828	161.417694
386.738953	18.187035
386.979919	15.051355
387.261871	31.380325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213190
PEPMASS=396.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101387-97-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1
INCHI=InChI=1S/C22H25N3O2S/c1-12-17(23-8-7-18(12)27-6)11-28-20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25)
INCHIAUX=RUTMNCYLHDVUCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213190
SCANS=1707
51.020912	88.223648
65.037605	1640.282227
77.037926	604.924988
78.03376	56.763149
79.053276	2076.35376
80.025589	194.369568
92.048798	73.63784
93.056236	137.357132
94.064613	56.833374
95.047241	73.819824
104.048439	253.411697
106.029724	32.084461
106.064468	8116.307129
106.077957	152.296158
106.805389	12.969555
107.048111	32.662144
107.092262	20.034977
108.074837	89.471672
108.080284	1872.017212
108.09597	37.636124
109.0504	31.853983
121.051247	50.588814
122.059654	4549.469727
122.071548	103.271446
124.070602	30.297352
124.075813	259.050049
133.053223	54.451252
134.060623	492.585907
136.021042	364.718201
136.075211	6136.973633
136.085114	161.107849
136.092819	25.832045
137.06662	37.348831
137.091003	54.100422
137.097656	45.119026
137.103882	22.747612
137.164383	14.963189
140.068176	59.649445
140.073792	18.815084
152.016098	773.590881
152.025146	69.530472
154.087128	155.255692
156.047623	83.446548
159.09079	139.507126
166.031693	313.184479
167.9039	13.831329
168.047882	27925.578125
168.058487	91.429726
168.063644	221.022293
169.085373	40.335655
169.263077	20.444338
170.043747	778.236328
171.091446	51.026546
185.107941	183.399094
187.118881	61.325596
199.087418	336.421356
213.100189	31.868378
214.109482	1360.271851
214.123077	102.353264
229.133774	10471.438477
229.143906	25.21139
229.152496	49.079308
229.170532	12.314089
230.148331	21.679771
241.129883	61.505932
242.137909	57.50639
260.097473	71.012039
261.108582	81.445091
333.181152	47.022667
347.160309	158.653748
348.170807	1154.230713
362.185638	543.083862
362.2005	91.15995
363.194489	3531.489258
396.174652	4271.706543
396.198547	130.568176
398.169159	352.359558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213191
PEPMASS=324.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyamemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2
INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213191
SCANS=1708
42.032242	604.91626
42.035133	55.847969
43.03997	87.93824
44.048504	284.996796
46.518475	17.603237
51.956486	40.922512
55.053139	276.600037
56.048695	339.853546
57.069458	92.488487
58.063976	29816.175781
58.073349	235.720764
58.29092	10.916079
59.060822	105.276939
70.063683	277.744324
71.072189	378.975006
84.079788	196.755585
85.087425	418.15036
100.111359	7222.95166
100.124855	58.597309
101.108788	46.656769
134.004196	68.510895
148.022659	41.556145
179.069077	66.637177
192.066345	47.082256
203.061737	46.247505
204.068954	426.317566
205.076614	2568.397217
205.086884	50.696594
218.083511	63.074619
223.035126	326.606445
237.04834	5132.317871
246.114883	292.116058
250.057755	43.418858
251.062363	145.97551
264.070831	38.341084
278.085938	39.296844
279.095032	681.81427
324.152374	432.896515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213192
PEPMASS=321.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camylofin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
INCHI=InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
INCHIAUX=RYOOHIUJEJZCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213192
SCANS=1709
24.545099	27.818083
37.006168	75.091225
39.021866	319.203979
40.368504	15.099235
41.037308	433.374725
42.032814	149.588867
43.053329	398.622955
43.097019	23.802462
44.048485	6446.985352
44.057755	49.522057
44.503555	30.454044
46.066235	68.546837
53.899139	11.767572
56.048027	21.261942
58.063099	124.586594
67.053635	80.24411
69.068703	1257.960693
69.076134	90.449776
70.064774	458.126984
70.529884	12.076101
71.084465	162.84462
72.04277	215.64743
72.072433	38.881058
72.080009	13143.485352
72.087776	37.216015
72.092247	93.152428
72.693207	41.094154
73.028503	76.700333
73.069061	20.459904
73.07666	92.515106
73.088287	39.409046
74.095596	663.562134
77.03727	163.753296
79.053474	2580.630127
79.06015	109.820511
85.088013	64.952003
86.095879	491.581665
91.053589	3783.591064
91.060715	101.36277
98.095795	92.331909
99.090454	26.400805
100.037796	67.275345
100.091171	52.622982
100.101494	43.997402
100.111443	33819.519531
100.119293	70.832832
100.123215	292.262268
100.129738	21.300407
100.70253	23.389591
100.775009	18.898554
100.834763	24.507584
101.108681	90.039314
101.173546	15.552946
101.366379	11.564705
101.939194	37.00507
103.053085	80.535721
104.060257	23.518019
105.069061	1622.250122
105.082581	75.06987
107.048531	1741.685425
117.056961	244.113861
119.048042	58.641792
121.06469	35.265392
121.102974	43.50964
130.066254	56.819839
132.080124	1808.55835
135.043945	1493.917847
135.055542	11.545464
137.059418	48.345974
149.059723	77.236908
150.08989	69.988228
160.077408	237.053665
178.086212	1432.971069
219.174332	64.546471
248.159012	16.23354
248.164978	771.87854
321.253235	81.590698
321.259033	41.927181
1090.626953	28.664949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213193
PEPMASS=400.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1
INCHI=InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3
INCHIAUX=JDQWJVUVMKPZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213193
SCANS=1710
20.318985	19.218782
42.032692	592.122131
55.017696	15.664533
56.048183	192.172073
57.052944	67.688896
58.036709	27.712194
58.043095	23.154625
58.054363	33.414211
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58.167404	33.861561
58.237106	25.652374
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58.290344	50.573097
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58.708515	10.849633
58.874485	24.674648
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59.071053	46.787895
65.036667	117.3004
91.053307	190.23526
93.032257	45.168633
103.052231	61.225136
109.029861	86.02636
115.053902	119.376274
117.069542	505.753906
137.022614	98.76165
162.128357	56.824539
239.071518	774.007202
241.144547	11.77699
251.06987	21.530848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213194
PEPMASS=535.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB236057 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1
INCHI=InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
INCHIAUX=WXAKEEQOWUHGCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213194
SCANS=1711
25.999121	11.0
27.335691	11.0
35.603546	11.0
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123.040451	120.0
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137.096527	68.0
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142.127365	11.0
153.068558	107.0
173.054871	89.0
194.07016	73.0
201.043533	11.0
211.244446	11.0
259.285004	11.0
277.09967	383.0
300.772034	11.0
360.095856	11.0
450.832336	11.0
489.733948	11.0
493.564697	11.0
497.480408	11.0
530.198242	99.0
533.247681	87.0
535.271667	1683.485474
535.304321	47.0
536.149414	15.0
539.46759	11.0
539.898132	24.0
555.301025	11.0
570.609131	11.0
593.203857	11.0
640.186401	11.0
652.869751	11.0
653.560181	11.0
845.071106	11.0
884.288696	11.0
925.289001	48.0
933.932739	11.0
950.30426	11.0
1039.009155	11.0
1077.656738	11.0
1131.249512	11.0
1224.553101	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213195
PEPMASS=427.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2
INCHIAUX=QRJJEGAJXVEBNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213195
SCANS=1712
54.032112	147.127792
69.043999	1361.90271
81.044052	3218.675293
81.054207	52.31551
82.035004	42.832527
82.051765	10838.412109
82.058411	78.625511
109.06321	46.214325
122.998901	96.334045
123.083275	13.782257
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138.011398	89.588013
140.004807	39.431179
158.964279	24.403193
158.976227	11790.042969
158.994629	76.011978
160.973038	2547.071533
161.905563	20.790934
166.003845	398.43399
170.975342	300.320496
227.014389	131.009064
229.009644	37.23317
234.043274	5533.643066
234.053879	131.462036
234.069504	59.596973
236.040298	709.309204
252.009949	114.532486
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268.005341	352.694092
269.012817	869.612305
270.000854	42.2514
271.009735	215.59552
427.988617	866.902405
428.987183	45.718636
429.986725	390.322205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213196
PEPMASS=599.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
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INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213196
SCANS=1713
41.038029	73.919601
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55.053146	441.981171
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119.049141	122.493011
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120.080742	1650.036499
121.06424	5328.750977
121.072571	81.103706
123.023308	1150.48584
123.057404	270.194916
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125.059174	435.280975
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134.060791	79.060844
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136.074921	3014.644287
139.050583	320.997925
139.075012	25.307089
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147.060486	1086.344238
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150.100342	11.726418
151.074341	396.665253
153.101608	4013.22876
154.085709	1829.011597
155.755997	17.595264
159.060471	492.054779
161.076599	708.078918
162.053802	70.860245
163.055054	2799.090332
163.086639	880.433472
163.100494	81.975731
164.070694	4042.622314
173.047134	84.860283
175.091705	170.234619
176.247635	28.697134
176.808487	17.684748
177.071411	2015.473877
181.097153	4987.596191
181.111511	92.161362
182.084305	369.677521
191.045639	90.38755
201.108002	995.139832
205.096542	341.104187
209.128448	1205.113037
209.14238	14.878922
210.112778	666.29248
218.130142	58.328423
219.118454	2435.498047
219.128555	14.730804
227.140076	786.417114
229.102036	42.04842
247.110245	137.489273
285.106659	65.572708
327.152924	423.107697
345.160461	2003.275635
345.173096	314.013245
355.144897	174.249069
373.15567	19.814133
373.161438	128.42485
409.185455	76.342827
409.192841	25.612122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213197
PEPMASS=626.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoptozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
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INCHIAUX=ZIMMTPFXOMAJTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213197
SCANS=1714
43.017136	113.245987
93.068871	118.704964
106.064629	1316.46228
181.083099	112.294914
492.127441	4852.32959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213198
PEPMASS=438.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonantradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2
INCHI=InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3
INCHIAUX=FFVXQGMUHIJQAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213198
SCANS=1715
41.037991	203.99675
55.053001	790.008545
56.055447	116.898499
57.03231	180.318481
62.234558	56.118515
67.052589	622.666077
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69.03289	123.342171
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91.053055	13588.938477
91.064323	246.813232
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105.069168	1360.465332
107.048553	2446.104492
107.085197	1508.519165
107.106133	51.749619
108.080559	1600.501709
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110.049011	106.79937
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112.046936	82.893814
124.075058	2801.303223
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133.051605	85.121765
134.059174	1461.439697
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138.054459	12902.432617
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150.053726	712.449524
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152.070908	192593.390625
152.085175	4216.687988
152.362259	48.682453
152.73732	46.251518
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153.031647	16.090994
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153.189957	17.864859
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153.425461	28.821417
153.434525	46.578918
154.044357	70.969055
156.056473	68.330994
162.055176	2209.950439
164.070175	2008.14563
166.083389	250.352249
168.064087	591.86615
176.069702	1401.303467
176.082474	95.601974
180.065536	614.041748
182.086044	149.522125
185.082962	88.797646
190.085464	2389.969971
194.081207	10751.612305
194.092056	70.331665
195.45314	25.640001
196.275101	19.13772
203.092087	264.579437
214.123505	384.436615
230.116211	123.820328
232.095566	411.170807
232.133347	15512.040039
233.099609	132.260208
249.870682	67.89238
250.144012	11831.866211
250.159668	113.761353
274.145477	660.369263
275.147827	80.356323
292.153748	1224.866821
298.180267	6516.278809
298.190857	272.149689
328.19162	184.682053
340.191132	2964.488281
378.239349	176.43956
380.253082	99.622673
396.254242	1725.081787
420.252075	271.568909
438.263397	4458.357422
438.281586	121.87664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213199
PEPMASS=335.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=strychnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
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INCHIAUX=QMGVPVSNSZLJIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213199
SCANS=1716
43.016975	267.042206
44.047935	101.301163
53.037361	251.17688
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307.144745	780.545593
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335.159576	58.022793
335.1763	78156.304688
335.197357	1243.036011
335.71817	71.272057
337.0177	54.064095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213200
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
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INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213200
SCANS=1717
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222.190796	43.969852
224.133331	74.160027
235.105362	238.675903
238.143906	3206.269775
254.138962	115.911972
257.128204	79.306328
275.139648	1322.822998
399.190948	1167.110229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213201
PEPMASS=429.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL6666 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
INCHI=InChI=1S/C21H25ClN6O2/c1-21(2)26-19(23)25-20(24)28(21)15-8-9-17(16(22)11-15)30-12-13-6-5-7-14(10-13)18(29)27(3)4/h5-11H,12H2,1-4H3,(H4,23,24,25,26)
INCHIAUX=WJHBDAIAIDOONY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213201
SCANS=1718
39.022449	59.932407
41.037106	157.788788
42.033321	275.750366
43.028107	781.407837
43.040287	380.639832
58.063938	23941.228516
58.072559	157.347198
58.600121	45.054882
59.060783	123.793228
60.054516	1161.871704
65.03788	46.419548
68.022751	288.033875
72.043488	1428.500122
83.059395	2233.0979
84.868614	10.352809
85.049751	560.18811
89.038208	65.625999
90.045631	2430.797119
100.086349	10687.490234
100.09742	80.656433
101.235924	21.591352
104.048134	50.043839
106.063751	69.954941
108.055473	81.170418
111.067253	63.738564
115.01709	137.128799
118.040993	7418.361816
118.06337	109.613174
119.048767	8349.844727
119.056702	97.683662
120.203041	27.181324
122.071045	86.199982
125.081947	819.075378
129.069855	122.48082
142.00293	71.019615
143.013245	1121.350586
146.060074	91.064346
156.082275	276.896606
159.079376	101.545647
162.09108	3049.397949
163.098816	6634.911621
163.113983	46.311718
167.014053	100.058792
168.008347	321.423737
169.015884	665.812378
185.035049	773.227478
204.113159	38.255829
208.04071	165.006836
210.030472	1752.562866
212.026337	391.193359
214.087784	129.116257
224.071121	500.931305
249.055908	100.783928
249.06665	499.805664
250.061081	1508.095703
252.060669	114.114265
260.044861	369.177063
264.101288	239.02919
267.088409	2360.774414
269.128235	548.417297
284.055115	44.22279
285.04187	3429.93335
289.098328	33.917191
291.086945	455.166443
294.124115	826.526062
295.454803	20.334404
300.077515	527.906616
303.051147	354.884979
303.123444	170.910995
305.106384	407.330261
307.10202	36.541695
310.037109	459.378571
311.149445	256.424164
325.073364	2551.909668
327.065125	2078.56665
329.050598	50.225159
329.794159	42.797153
329.832031	48.564316
330.100464	11981.510742
330.120514	51.929989
331.078705	27.836971
331.120697	364.054901
332.109833	39.566387
336.149139	652.432495
345.134369	318.452148
347.129639	1347.497437
355.095001	599.014404
367.094879	578.017395
370.131348	4910.999512
372.122864	4980.152344
373.115204	80.157257
374.119812	667.066956
376.177185	323.773376
387.156281	94.863922
412.153839	2068.119873
429.180054	2194.624268
429.193634	83.89827
429.226166	43.935219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213202
PEPMASS=441.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162884 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29)
INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213202
SCANS=1719
29.840376	42.813606
45.031788	38.804993
55.052055	39.997433
59.046947	73.035034
71.048843	21.750149
80.048607	18.993532
91.053802	569.272217
97.064262	41.382572
106.063866	38.13847
113.059227	20.895809
115.054207	56.147736
117.057022	423.04007
118.064697	3752.22876
120.08094	393.350983
121.073418	30.693316
123.059013	47.360504
124.054489	52.772747
130.06459	54.066708
135.048233	126.878036
137.065186	84.156448
138.059097	123.036842
144.067001	80.052673
144.078232	34.418255
145.075745	106.391281
146.048798	63.02129
146.060165	16028.852539
148.055115	522.402283
155.06076	23.852663
159.09024	84.197861
159.114655	47.175678
162.07373	170.625854
163.066177	104.459686
165.083267	48.374611
175.086273	41.852055
176.075821	48.049316
178.09343	93.490944
180.082886	56.331135
181.084564	28.233253
187.087021	171.315033
187.100983	12.937857
189.082962	110.2379
191.099579	99.203964
195.093979	207.481857
207.091843	19.957022
208.1026	98.768318
209.108856	184.503937
215.114609	48.121666
222.065964	20.873775
222.11412	71.069473
233.11087	23.804863
234.111343	48.109016
235.123947	248.183334
267.121185	12.157557
278.127838	52.926456
297.126923	176.548248
305.145966	13.99432
322.119659	45.796432
324.149139	96.730721
351.161469	43.658173
362.029572	53.802795
363.032623	22.34623
364.029175	83.086464
390.025543	77.321091
391.031372	14.232046
392.025787	76.376541
395.185638	151.105881
395.19458	22.170242
397.199036	13.354403
407.036926	10.519258
407.047882	21.356434
407.053986	46.922218
408.051483	32.477001
409.042908	17.659079
409.050018	85.672356
422.052155	27.026798
424.043732	27.310898
424.050293	55.592918
439.077118	21.128551
439.225159	16.492929
441.187714	53.235924
441.202301	104.476028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213203
PEPMASS=463.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162884 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29)
INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213203
SCANS=1720
419.190399	12.329123
463.175446	336.406982
464.172089	33.358398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213205
PEPMASS=439.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remimazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12
INCHI=InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
INCHIAUX=CYHWMBVXXDIZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213205
SCANS=1722
80.048492	914.844666
146.058182	170.988647
167.074158	143.396393
218.085785	420.494781
221.09642	85.628532
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283.104767	83.782555
297.003571	385.565094
324.01236	746.640381
326.012054	345.79837
335.009827	40.371468
337.040466	72.80748
338.029266	76.345428
348.015137	118.040733
354.029724	11.359003
360.036469	738.918152
362.029236	6128.973633
364.027161	2242.380859
379.055939	271.271759
390.023499	4926.515625
392.020966	2058.181641
407.050751	6814.14502
409.048767	3841.533203
422.050354	3158.539307
422.077606	30.588915
424.050323	1396.559326
439.076233	1900.285522
441.078918	563.053406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213206
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-9935 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1
INCHI=InChI=1S/C15H16N2O3S/c1-8-4-14(18)16-17-15(8)13-6-9-5-10(19-2)11(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,16,18)
INCHIAUX=KIYDKXDCNSPKQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213206
SCANS=1723
44.979267	43.306801
56.04874	22.004822
68.04921	162.531586
69.032715	67.889664
72.043892	34.067116
79.021355	36.267746
83.059448	79.040192
95.321739	12.202188
96.043114	17.53204
106.064461	39.088238
107.048714	76.652283
111.054573	278.774323
115.052406	104.093788
117.069839	48.472355
121.009285	26.241177
121.06366	38.161728
122.018784	74.988983
122.06144	71.156517
124.08358	18.462954
127.055283	23.702309
128.061768	35.567749
132.042618	21.045771
133.010773	32.908318
138.012985	13.539227
140.02417	31.628202
143.047287	24.598497
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150.015411	94.706009
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163.022995	141.461487
164.01387	76.90023
164.021179	26.235939
172.031006	56.117432
175.021164	131.423126
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179.017914	138.930252
179.03952	165.52092
187.022217	29.769604
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216.06308	31.551205
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219.03389	81.87603
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220.043823	154.001236
221.028336	24.718067
221.063385	89.911728
229.031723	36.442463
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230.02388	31.480284
230.059814	82.426254
232.04213	66.728073
233.052063	35.609715
233.060776	107.692375
236.076462	50.549561
243.058624	59.462551
244.044891	33.275234
244.055603	17.416239
245.049591	121.135612
246.021774	31.313089
247.05217	52.365654
247.059082	136.528381
247.06778	151.768555
247.079407	169.065079
257.046631	41.724476
257.091003	44.450783
260.053711	26.890661
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261.068817	311.325043
261.082672	17.431675
271.107361	58.383549
273.045685	72.040939
273.06778	95.209915
274.07605	431.218658
274.080933	33.41914
275.039368	22.481676
275.048767	193.49614
277.102997	51.256714
288.070129	56.788368
289.063568	530.438721
289.075928	105.707397
291.062103	45.638493
304.086426	47.903599
304.094696	12.997458
305.095947	2320.184326
305.111115	31.331829
306.087433	30.677013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213207
PEPMASS=441.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213207
SCANS=1724
77.037315	400.077545
79.055199	121.052132
80.049324	275.709045
91.053345	115.022789
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102.034393	32.957336
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115.054031	160.092407
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129.045227	134.294952
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151.051697	26.552395
152.061417	760.103882
153.06958	1634.873779
154.066376	26.968025
161.034363	1491.809082
161.056931	14.925014
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164.065567	106.733788
165.070282	1934.687012
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166.066147	114.591446
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171.05632	70.532562
173.034958	174.13179
177.05629	252.908432
177.068817	107.005295
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178.065475	349.210754
178.07785	2202.177002
179.044403	48.888374
179.057175	20.377298
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180.080948	3676.625488
180.099091	44.103649
181.07428	100.64325
181.339783	29.434788
189.066376	1296.234497
190.065369	2175.40332
190.074966	99.627579
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206.083603	1794.252319
206.08873	30.865906
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207.09198	8734.773438
207.10994	75.411499
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210.092041	366.866364
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368.103455	28.365211
377.145569	74.353226
378.123779	32.192627
380.139771	383.72467
395.150543	731.830627
395.176392	30.855467
423.152954	37.009064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213208
PEPMASS=458.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213208
SCANS=1725
43.016727	48.494545
140.047913	16.710899
140.068726	10.514048
167.072662	31.108921
178.077347	174.664444
179.085327	183.118591
192.070007	34.755379
206.08313	23.626928
207.081863	37.221947
207.089462	91.507782
207.092194	726.055786
207.100082	30.055454
229.075836	62.27998
246.100037	32.727913
271.132507	121.48056
285.135132	140.617493
285.138336	40.115555
285.158905	20.397165
300.146729	523.026855
301.153107	16.622997
306.170197	22.39805
317.139343	23.50976
328.147949	30.41017
328.155273	144.726898
330.16568	53.206444
346.14682	12.408911
401.195129	24.834246
430.207916	18.280653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213209
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213209
SCANS=1726
53.037281	45.982418
55.053246	331.732941
57.068638	338.095245
67.041351	65.831444
77.037918	351.707642
79.053131	128.163879
80.048897	121.754837
84.079742	75.933205
85.064247	85.835396
91.052925	106.900002
104.047256	60.908394
115.053741	164.515671
129.044693	288.585266
140.050095	303.350311
141.070343	103.305939
151.053146	167.810486
152.061722	432.166504
153.069382	1487.174438
154.08194	66.523422
155.06427	57.777409
163.047592	23.186087
163.053589	271.887085
165.068268	313.968903
165.072601	17.760269
166.06633	170.599258
167.086334	105.719757
177.071289	88.371101
178.06131	82.680183
178.065475	143.112671
178.077682	1314.07605
179.071533	369.926819
180.080841	3559.458984
181.063995	153.719589
190.065292	2879.074463
191.076935	95.717903
192.067856	1030.696533
192.080414	1701.52832
194.096817	454.990021
195.079483	83.619499
205.075424	340.912415
206.083908	1688.255493
207.091782	11972.118164
207.111206	20.752045
207.51825	12.468058
208.075974	790.51178
208.10733	78.78286
209.070053	27.930397
210.112228	145.191269
235.086212	653.824219
235.0979	3773.729004
236.09552	22.123775
263.153564	40.960915
290.140076	18.591311
291.149689	3229.834473
306.171082	361.415802
362.231049	12.518402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213210
PEPMASS=336.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ontazolast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2
INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)
INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213210
SCANS=1727
39.020992	192.917923
41.037231	121.652252
55.053162	3498.415771
65.037262	219.842163
67.053345	2590.047852
69.068581	335.016632
77.037086	561.672791
78.033043	1048.544067
79.053627	812.613831
80.04808	257.045166
81.06942	142.853699
83.083694	605.679321
91.053154	208.350479
92.049164	1256.140869
93.045021	94.626045
93.056519	20085.667969
93.064896	16.954388
93.069069	964.206299
93.951309	21.743248
94.073936	71.62838
95.060593	80.400932
95.084686	7258.276855
95.090698	103.648552
96.043877	55.214283
106.006218	12.51589
106.064651	21760.378906
106.077141	125.783295
107.048218	1653.107178
107.058426	221.613663
107.072334	1152.4198
117.056412	707.805908
118.064758	870.363831
119.085869	28.017944
120.080315	2311.449463
120.091232	73.657761
121.075043	143.64241
122.059616	131.483063
130.063782	426.504211
132.044922	56.822433
132.079666	831.674622
134.096008	434.056549
146.095032	375.989746
149.070557	6275.489258
149.081131	89.603775
158.094238	164.681961
160.108612	128.773666
160.112976	101.317505
188.143219	30994.085938
188.153763	86.469276
188.160965	206.89679
188.541702	29.793606
188.550323	26.407784
189.039856	28.670742
190.290741	18.176666
224.096558	72.740456
239.105011	66.03331
336.196655	98.153389
336.204681	630.034546
336.223267	51.343178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213211
PEPMASS=598.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zafirlukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213211
SCANS=1728
43.016376	99.0
67.404861	11.0
85.029297	104.0
91.612831	11.0
96.554459	11.0
97.100021	63.0
98.166183	11.0
119.086647	65.0
123.077042	104.0
123.090981	11.0
138.222458	11.0
153.833191	11.0
155.622742	11.0
209.117752	89.0
267.227875	33.0
277.138641	38.0
318.205017	76.0
321.240814	77.0
340.051453	431.0
340.064941	446.0
401.467468	11.0
445.171051	76.0
486.146637	262.440857
496.797546	49.0
500.314941	20.0
555.078979	11.0
568.390259	60.0
593.525269	11.0
598.191284	180.666672
620.142456	11.0
672.796082	11.0
820.955627	11.0
881.563171	11.0
893.767151	11.0
899.938293	11.0
932.973022	11.0
971.727539	12.0
997.373657	11.0
998.485107	11.0
1002.161072	11.0
1089.486084	11.0
1150.219482	11.0
1169.497681	11.0
1251.833252	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213212
PEPMASS=576.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zafirlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213212
SCANS=1729
63.022457	104.717552
79.054359	138.650009
85.063087	127.542564
89.037697	411.561554
91.053299	7260.726074
91.059258	272.203491
93.069466	948.057068
95.086601	153.624344
105.032768	116.239182
106.06279	141.863525
107.047394	378.48172
109.06414	499.418915
117.032356	356.407501
118.063202	136.922974
119.048653	13358.457031
119.060326	474.736542
121.063545	674.698853
134.059387	254.445999
135.043747	571.521606
137.059219	2505.137451
137.718216	41.115547
141.070801	80.277702
142.063675	297.513184
145.076126	995.039062
145.093002	98.542564
146.059708	2223.433838
146.083847	4973.01416
147.042892	1768.188599
149.058594	160.752731
154.031952	87.807426
155.015762	585.187317
159.091904	2723.372559
160.088943	183.335007
161.068665	127.855431
163.063522	348.744629
165.054977	1533.814697
166.078552	135.397995
185.07196	4807.433594
203.081284	281.511505
209.096436	153.9534
218.101013	88.581078
233.108002	103.542564
234.117844	116.45269
235.093719	95.735138
250.109589	150.793182
261.103058	983.219727
265.133911	10332.477539
278.105865	433.85437
289.072968	49.879707
290.084686	238.826416
291.112915	243.343292
293.128723	11603.167969
309.12323	2281.783447
309.147949	1241.469727
318.080383	5671.936035
319.10791	18140.619141
319.128357	65.709465
337.117981	24296.076172
337.140503	85.115547
337.180878	50.149315
338.34317	27.0
355.127533	4305.239258
405.179718	1168.173218
464.162903	1374.334595
487.147797	102.243935
508.154938	78.935806
598.202332	307.368958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213213
PEPMASS=479.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213213
SCANS=1730
46.680641	10.101472
134.096176	75042.625
134.109894	1283.893066
135.123093	26.376451
135.184799	33.666149
346.177734	656.695557
479.269257	2872.652588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213214
PEPMASS=457.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213214
SCANS=1731
43.053467	57.931263
45.032711	411.091705
57.068733	296.195557
71.084206	132.927887
89.059822	118.505974
91.05442	87.877319
120.07975	722.284729
121.065712	159.485428
134.096024	5889.009766
134.110611	73.776939
161.093887	198.542358
458.290619	39.177536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213215
PEPMASS=335.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=strychnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
INCHIAUX=QMGVPVSNSZLJIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213215
SCANS=1732
41.039425	88.449875
42.03376	62.78809
43.018101	195.148331
44.013828	89.874695
44.050014	87.100731
53.039204	114.211441
55.017628	637.750244
56.049732	540.081909
57.033123	63.076984
65.037827	126.582596
67.041435	68.746758
67.055229	234.780548
68.049286	315.328247
69.034309	201.911041
71.048607	135.726974
77.038902	593.063293
79.054062	1149.168213
80.049271	360.908997
81.069901	856.687317
82.065239	154.881699
83.049606	173.037308
91.054169	859.791565
93.057533	767.303894
93.06987	487.277039
95.049492	501.336884
95.083374	78.149307
96.080437	154.373108
97.063248	127.449814
103.053452	73.595055
105.044716	61.603226
105.069809	231.077881
106.065399	800.241882
107.073845	66.692543
107.085999	217.927032
108.080894	1223.227905
109.064362	181.71463
115.053825	184.453674
116.04995	63.133396
116.060997	69.265343
117.05722	75.925819
117.070641	162.454834
118.065292	293.98468
120.043213	81.862358
120.078804	136.517654
121.065132	369.864471
121.071632	71.516113
122.059654	594.402588
124.075378	311.810974
129.070374	780.21228
130.065536	855.688416
130.074722	116.642998
131.085648	96.747871
132.088165	70.810936
134.097107	122.385109
135.081619	123.147324
136.075851	85.531265
138.091324	198.107635
142.06488	102.44178
143.072403	93.348564
144.044098	148.592484
144.071945	88.222359
144.080444	1043.925293
149.060318	126.56456
154.064835	243.533661
155.072098	119.629822
156.081207	2753.573486
160.075302	75.941231
162.091965	69.165649
166.063782	156.994949
167.072784	270.84671
168.081268	630.524353
168.089996	112.436104
169.089691	83.017982
170.095901	62.057972
171.091965	259.984528
176.106949	65.770042
180.081329	134.761246
181.087845	195.734268
182.097382	167.83223
183.067337	101.959839
184.075958	3908.93457
184.09494	99.798698
194.096863	515.894409
196.076218	281.775848
198.092468	285.843628
205.084061	78.72348
206.095291	147.577484
207.104492	66.092056
210.093719	173.636459
218.097565	81.301003
219.099594	68.897392
220.076065	238.7939
221.120712	70.807106
222.090652	578.249817
224.092346	92.026833
234.094162	145.00238
236.108261	102.736336
236.141129	76.742661
244.111511	83.488808
248.106995	177.190643
250.122131	79.672653
252.102783	68.291855
262.120422	222.109634
263.128845	64.318398
264.103088	1125.494141
274.123352	67.08596
289.137726	126.302521
290.117859	270.563019
292.133331	162.785706
306.149811	212.865005
307.145264	958.814636
335.112915	64.968513
335.17569	55224.414062
335.197144	784.299011
336.166779	273.655182
336.19162	91.193542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213216
PEPMASS=385.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Toborinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)cc1
INCHI=InChI=1S/C21H24N2O5/c1-26-19-7-3-14(9-20(19)27-2)11-22-12-16(24)13-28-17-5-6-18-15(10-17)4-8-21(25)23-18/h3-10,16,22,24H,11-13H2,1-2H3,(H,23,25)
INCHIAUX=BYKYPZBCMBEEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213216
SCANS=1733
25.775169	90.0
49.777637	126.0
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90.046295	3627.397705
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118.04496	218.928467
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150.551361	93.0
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151.794983	24.0
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152.01178	28.0
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152.228729	49.0
152.343094	35.0
152.490448	30.0
152.606842	40.0
152.723282	33.0
152.767929	20.0
152.896072	13.0
152.954346	11.0
153.541519	54.0
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160.569916	26.0
164.468216	34.0
174.58139	56.0
188.837692	21.0
498.708282	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213217
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143690-42-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1
INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2
INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213217
SCANS=1734
22.271002	38.520283
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40.009029	23.839708
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66.803566	41.477512
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70.06498	6195.412109
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72.088699	33.79401
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100.075729	236.321228
104.047455	42.884312
105.033134	162.365524
105.0438	61.408241
105.070473	40.670143
106.066139	70.779869
107.050797	82.665398
109.027489	120.161224
109.052322	764.66333
110.060043	2447.802002
110.074486	48.833179
115.05368	81.148033
119.0495	104.031914
120.080971	43.650925
122.060387	4365.064941
122.082558	38.787571
125.023308	137.608521
132.081009	57.232025
133.028549	474.746643
135.045135	144.72406
137.022675	166.779953
148.073959	103.746536
149.081772	71.34362
150.054321	39.856903
150.091766	2795.547607
151.037231	121.850777
153.018158	462.821625
162.09317	65.601204
163.038116	269.568604
163.04393	52.814095
180.062943	34.060307
192.040253	55.01881
192.065811	37.852833
192.102753	71.347801
207.149841	3437.877686
207.160019	55.902679
207.170502	68.576797
209.069504	42.519314
220.097153	124.699989
222.076035	442.274445
250.107956	6781.714355
250.122177	63.363457
359.161591	1381.49292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213218
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213218
SCANS=1735
37.007309	43.804642
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238.144012	3583.753662
257.128693	84.905693
275.139282	1328.108887
399.192261	1274.081299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213219
PEPMASS=429.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL6666 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
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INCHIAUX=WJHBDAIAIDOONY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213219
SCANS=1736
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414.149506	534.0
429.179779	4829.225098
430.199219	108.0
1101.82312	133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213220
PEPMASS=343.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DPI-125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CC(C)N(C(c2cscc2)c2cc(O)ccc2)CC1C
INCHI=InChI=1S/C20H26N2OS/c1-4-9-21-12-16(3)22(13-15(21)2)20(18-8-10-24-14-18)17-6-5-7-19(23)11-17/h4-8,10-11,14-16,20,23H,1,9,12-13H2,2-3H3
INCHIAUX=FMBWMNKYNXVKPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213220
SCANS=1737
42.033947	78.210556
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111.093704	173.802765
115.054649	1144.387695
117.069901	4025.613281
117.077896	112.685654
117.081833	43.938122
118.085533	76.574097
121.009872	204.369614
127.054184	2921.531494
128.061798	5058.933105
129.069641	206.582123
131.049179	360.916412
132.061737	65.300797
144.056686	2680.477539
144.077286	28.736801
145.064941	16187.663086
145.074249	207.521988
145.089218	38.816303
146.082443	103.725372
147.025406	1038.711182
150.014786	64.735504
153.139328	255.741348
155.050385	681.490295
155.060303	896.184631
155.154877	107.629539
160.033798	121.688972
161.042053	3557.725342
171.026489	5807.697754
172.025238	217.427719
172.051697	27.003958
173.023514	82.026649
175.016647	51.725418
187.020935	293.736176
188.029617	1032.547729
189.037338	54541.734375
189.054794	485.688599
189.129074	39.972198
189.436005	45.225681
189.444733	60.999184
189.45282	14.49601
189.919846	50.028347
190.028458	75.897095
190.109863	16.892946
190.270615	11.787634
190.358017	24.473995
190.6203	10.349364
191.033722	680.167236
191.206467	13.876442
199.033875	154.202362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213221
PEPMASS=385.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arrhythmias-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1CC2CN(CCCNc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H32N4O2/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3
INCHIAUX=KZOCHEDMAHPYCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213221
SCANS=1738
41.039101	161.707367
42.033878	195.222382
43.018509	144.787323
44.049759	799.7948
55.054092	252.677292
56.048908	26.501297
57.056355	72.302597
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58.064991	6130.49707
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68.048599	182.234833
70.041443	76.370483
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72.08062	3778.463379
74.060165	1572.799194
77.040924	39.561012
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88.075432	268.833649
98.096115	166.012207
99.07946	222.424606
101.080551	66.08094
101.095268	54.832352
102.033165	61.98629
104.048637	292.688171
108.043915	27.486563
111.091736	69.668419
112.112144	58.01302
114.127235	617.280396
124.07576	62.728092
126.090469	12.687267
128.093582	60.034191
131.060211	10913.697266
131.070938	237.029526
140.10762	84.351807
141.103912	245.185181
142.093109	21.539822
142.122528	2996.726807
144.138153	2223.154053
145.07608	108.328148
151.074631	62.002552
155.118042	73.853165
159.090759	346.268158
165.054749	16.153233
168.1259	44.668312
168.13913	93.983704
169.134567	73.287109
170.153366	46.05957
183.149582	45.612484
227.176361	2202.193359
227.187103	46.896179
227.207611	36.504005
239.17662	120.809814
253.191605	128.74704
255.204315	271.968689
267.206512	2346.348145
385.225494	44.827305
385.237305	67.560982
385.260345	21686.113281
385.280823	91.296997
385.844177	16.997152
386.286774	65.231903
386.45285	11.284622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213222
PEPMASS=396.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101387-97-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(CSc2nc3c(cc4c(c3)C(C)(C)C(=O)C4(C)C)[nH]2)ncc1
INCHI=InChI=1S/C22H25N3O2S/c1-12-17(23-8-7-18(12)27-6)11-28-20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25)
INCHIAUX=RUTMNCYLHDVUCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213222
SCANS=1739
39.024685	52.536392
42.0345	265.52005
65.038658	1780.498047
77.038177	452.825989
78.034401	229.119125
79.054581	2164.361328
80.048477	78.570084
81.031425	89.001526
92.048744	209.85466
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104.049057	37.859192
106.065239	9693.490234
106.075027	104.444077
107.003326	30.990507
107.062057	90.567047
107.615067	16.958103
108.080711	1933.055908
109.096085	67.834106
118.453979	20.378771
121.052094	144.523972
122.060104	4105.555664
124.075439	643.71936
131.05954	40.944981
134.060822	410.472412
136.021469	174.403442
136.076111	6236.219238
136.084824	198.570526
137.030396	366.068024
137.094315	114.221161
137.101456	25.971884
152.0168	1202.331909
154.086395	130.096588
159.095352	120.889961
166.033356	596.097046
168.048203	31420.492188
168.064346	164.099609
168.576904	10.004524
168.823334	12.11924
168.978333	14.802655
169.192017	28.65867
170.044693	844.000549
170.060043	43.74115
170.920883	39.739704
185.109482	158.875702
199.086258	454.768921
213.104553	114.167397
214.110596	1667.370605
229.116272	65.660706
229.134216	11407.445312
229.148117	68.154747
230.148499	61.803299
245.081192	104.074829
260.095825	39.270775
261.102814	126.542175
348.171509	1267.816528
362.185913	718.785706
363.194489	3621.82666
363.238861	22.431885
396.17453	4923.014648
396.212097	59.869415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213223
PEPMASS=324.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyamemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2c1cc(C#N)cc2
INCHI=InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
INCHIAUX=SLFGIOIONGJGRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213223
SCANS=1740
42.034153	529.140869
44.049892	261.34964
46.064823	81.245872
51.022583	91.628494
55.053886	129.458786
56.048988	353.431183
57.069942	200.686478
57.961926	33.566944
58.050739	58.479954
58.065109	32491.330078
58.074146	329.340515
58.285446	31.227093
58.613693	15.986726
58.633598	13.139576
58.780155	20.032299
65.039345	91.563171
67.05468	43.475525
70.065918	326.207733
85.088257	714.392761
85.100365	15.965687
91.054405	102.777916
92.048134	39.508774
98.095322	50.542431
100.112129	7712.546387
100.121552	234.149673
100.127983	55.821751
129.071243	82.080673
134.00528	75.487137
144.081802	55.758732
166.065781	78.364784
204.068466	289.079224
205.076691	3182.30957
210.03566	81.043785
223.02684	33.368343
223.033188	112.070747
224.041016	76.243767
231.091904	82.088608
232.098892	36.602402
237.038651	57.990986
237.04834	6233.107422
237.1689	20.615974
237.334793	19.812502
238.058365	117.103386
239.063477	31.902864
245.107285	53.410728
246.115723	239.216949
250.053497	54.543133
251.059738	179.577606
264.073792	57.77179
279.095215	773.56543
324.152893	408.184998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213224
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-9935 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2sc(C3=NNC(=O)CC3C)cc2c1
INCHI=InChI=1S/C15H16N2O3S/c1-8-4-14(18)16-17-15(8)13-6-9-5-10(19-2)11(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,16,18)
INCHIAUX=KIYDKXDCNSPKQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213224
SCANS=1741
39.023346	105.437027
41.039017	112.921379
44.013893	72.888176
44.979168	41.979187
55.017544	55.417965
56.048191	24.038046
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58.06493	80.320862
68.049164	175.331711
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83.05101	21.741344
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107.04863	32.46505
111.054993	357.527954
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131.047562	39.332649
133.013138	37.033485
145.065689	84.851288
149.00441	74.995171
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150.013794	178.767746
151.074539	40.471386
152.063705	40.916901
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165.000412	29.173912
171.027634	42.109543
173.042221	49.289165
175.022156	131.393127
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176.015411	241.166748
176.052887	51.75388
177.035263	81.836418
178.009399	305.209229
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183.050461	109.043053
185.040726	33.208931
186.014175	71.581703
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206.040298	167.928909
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243.03392	60.959663
244.041504	93.042824
244.056793	21.108263
244.067856	34.107445
245.062027	108.661179
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247.07074	44.637192
247.078003	260.114166
256.044373	58.067055
257.051483	53.26445
259.055969	96.531258
260.075806	133.950531
261.057587	137.517014
261.070465	319.884003
262.079041	59.930836
262.090546	95.960022
272.116241	95.049255
273.068939	82.851013
274.053589	149.563599
274.077698	564.434814
275.047791	297.136444
277.10141	80.257004
288.065125	15.858245
289.063354	641.015503
289.081329	25.154814
290.06485	20.728748
305.095337	3015.759521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213225
PEPMASS=321.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camylofin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
INCHI=InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
INCHIAUX=RYOOHIUJEJZCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213225
SCANS=1742
20.277739	23.313681
39.021721	295.647766
41.038677	565.915649
42.034557	454.425537
43.054558	767.383972
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44.024078	59.341003
44.049652	9844.65625
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65.038673	42.390614
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135.044373	2743.89917
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150.091141	53.197956
160.076019	400.428802
178.08606	1158.666748
219.174988	113.854248
248.163589	1034.941162
321.252106	151.765564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213226
PEPMASS=400.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Oc1cc2c(cc1)oc(-c1ccccc1)cc2=O)c1ccccc1
INCHI=InChI=1S/C26H25NO3/c1-27(2)16-15-24(19-9-5-3-6-10-19)29-21-13-14-25-22(17-21)23(28)18-26(30-25)20-11-7-4-8-12-20/h3-14,17-18,24H,15-16H2,1-2H3
INCHIAUX=JDQWJVUVMKPZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213226
SCANS=1743
21.746786	60.747368
27.401175	56.13641
42.033638	722.362671
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44.049389	82.794479
56.049911	202.119736
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137.023926	152.512161
155.087677	53.089779
239.069656	796.17804
355.134827	87.09594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213227
PEPMASS=535.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB236057 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC2(CC1)COc1c2cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3nnc(C)o3)cc2)cc1
INCHI=InChI=1S/C33H34N4O3/c1-4-36-15-12-33(13-16-36)20-39-30-18-25-11-14-37(29(25)19-28(30)33)32(38)24-7-5-23(6-8-24)27-10-9-26(17-21(27)2)31-35-34-22(3)40-31/h5-10,17-19H,4,11-16,20H2,1-3H3
INCHIAUX=WXAKEEQOWUHGCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213227
SCANS=1744
56.048588	97.837128
58.065434	145.016388
84.080894	203.907089
110.095222	120.307892
277.099792	61.314224
533.252563	55.158169
535.270203	1162.376587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213228
PEPMASS=427.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(CON=C(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2
INCHIAUX=QRJJEGAJXVEBNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213228
SCANS=1745
43.018192	72.077248
54.033699	292.062561
69.044891	1000.235535
81.044647	3884.623291
81.052399	78.51416
81.632889	17.905016
82.052582	10891.161133
82.06237	66.197144
82.395859	18.606024
83.047981	52.647804
83.165077	17.160948
122.997696	96.9664
130.040619	49.121227
132.966965	33.11412
138.012421	58.014149
139.006104	41.341724
158.976273	12437.634766
160.973389	3046.483643
161.000977	34.894508
166.006363	383.701477
168.002579	75.233131
170.974731	286.857941
172.974167	102.01667
227.013977	330.638336
229.011368	75.80899
234.043152	5041.123047
234.059158	39.502316
235.040833	81.187248
235.26384	21.051228
235.397964	24.691286
236.03952	696.928101
239.093292	44.273144
252.010574	144.38002
268.00415	344.512634
269.011993	1027.126099
271.009827	354.009888
427.989136	803.992004
429.986725	751.000183
430.003662	41.500401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213229
PEPMASS=599.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213229
SCANS=1746
43.055462	57.466579
55.054111	114.685928
69.071472	41.940632
71.048859	62.284267
77.03997	72.451744
85.066666	40.822643
93.07135	81.749512
95.086296	245.792191
96.04258	58.973152
97.065849	119.65596
103.054955	39.124043
107.049362	54.380939
109.04483	2516.90918
109.051506	50.28841
109.063431	77.016327
109.085228	25.354321
110.023476	551.579712
110.073608	86.563553
120.080276	519.829834
121.064468	776.111206
122.126328	16.31402
123.024002	218.980988
123.057922	86.844727
123.080231	250.496552
125.039925	65.678154
125.062508	77.115913
127.050255	1107.234619
128.034149	293.093933
134.059464	34.058247
135.060516	1067.289795
136.075958	706.206055
140.069229	52.591331
146.060699	74.010063
147.061096	406.299072
149.076599	147.733292
151.097717	29.538237
152.069885	76.524368
153.102371	1320.763184
154.086548	590.475281
159.059067	167.769974
161.075043	380.39743
163.055664	781.741943
163.086578	287.986603
164.070679	1988.618042
173.077011	117.263649
175.056946	123.170303
177.07132	906.280884
181.097412	2739.416016
181.111008	22.318027
182.081436	203.376526
185.066223	12.250271
201.107849	516.822937
205.095627	126.95565
209.129288	466.840912
210.112411	782.90564
210.11998	36.750607
218.132843	81.522285
219.117996	1727.142944
227.138519	556.272827
244.112442	31.777969
246.131042	45.951
247.111176	75.64624
313.104523	22.234295
317.165405	47.826797
327.147858	86.218048
345.161346	1326.358887
346.158203	100.199791
355.143982	160.766037
373.153473	85.40152
373.162872	69.351936
409.191406	45.847099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213230
PEPMASS=626.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoptozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)n(Cc3ccc(C(N)=O)cc3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
INCHI=InChI=1S/C33H25F6N3O3/c1-44-26-11-7-20(8-12-26)28-29(21-9-13-27(45-2)14-10-21)42(18-19-3-5-22(6-4-19)30(40)43)31(41-28)23-15-24(32(34,35)36)17-25(16-23)33(37,38)39/h3-17H,18H2,1-2H3,(H2,40,43)
INCHIAUX=ZIMMTPFXOMAJTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213230
SCANS=1747
43.016613	111.780495
106.065193	2946.04834
123.042046	228.48204
134.059906	5338.607422
181.08139	156.849335
193.08551	81.997131
492.12619	6517.992676
626.189087	1271.647583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213231
PEPMASS=441.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162884 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C23H25FN4O4/c24-20-13-18(6-7-21(20)27-9-11-31-12-10-27)28-15-19(32-23(28)30)14-26-22(29)8-3-16-1-4-17(25)5-2-16/h1-8,13,19H,9-12,14-15,25H2,(H,26,29)
INCHIAUX=WNBIMQAEDMFUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213231
SCANS=1748
57.058823	43.45266
77.040794	21.393398
80.049454	47.857052
85.026779	26.512402
86.060051	36.739727
89.00602	15.788251
91.053986	521.794739
97.064682	21.782482
103.054695	35.370255
106.065224	93.429527
116.049469	57.269726
117.056717	230.736511
118.057648	34.282139
118.065048	4491.152344
118.075623	53.573902
119.059319	14.706439
119.06501	24.625902
119.075569	20.413792
120.080162	377.40387
120.085747	25.822462
122.040192	49.28598
123.04879	23.670023
123.080818	29.041042
124.055275	25.741079
125.061668	16.89274
128.047623	22.278229
130.064102	159.471558
132.080994	22.637859
135.048676	188.538345
135.060684	26.273746
137.051559	31.90307
137.063339	27.245615
138.071548	24.557455
143.060135	19.844694
144.07901	13.744192
145.075928	76.943733
145.981583	17.686058
146.049118	35.285248
146.060226	17753.667969
146.07341	112.852036
146.080597	36.477985
148.055862	427.387787
149.050125	49.855865
149.05777	18.378386
150.070602	27.451038
151.066757	127.798584
151.074066	40.433952
159.091888	84.358582
160.097015	55.997971
161.063873	23.800154
162.059036	15.389944
162.071579	116.528946
163.066574	193.825165
163.074753	24.177908
163.085876	83.40947
165.082901	84.730461
165.089996	23.342112
169.075882	29.713644
171.091721	48.814075
174.058044	36.064739
176.076263	41.85976
177.077271	43.029003
178.089737	22.052729
180.084579	34.155148
181.078842	14.231754
181.08844	102.074432
185.107849	48.415257
186.082413	17.668362
187.08696	226.753464
189.086273	90.371681
189.097977	21.794331
191.102051	74.671989
195.093979	238.297058
195.100311	34.400524
196.094177	22.162563
205.074036	16.87598
209.107895	166.696289
215.119186	73.255341
216.121155	23.634884
222.115372	26.456711
223.11702	17.437635
234.113144	52.672451
235.119431	55.092457
235.125259	464.949371
239.088623	23.840303
241.097977	33.87936
253.137466	14.393049
278.129913	14.910535
297.125031	86.776588
298.125214	22.693258
298.998474	21.844296
322.115692	23.961424
322.123077	58.501568
324.012909	23.273916
324.146606	15.507609
324.152771	22.160727
325.14682	54.100277
325.161774	15.854448
347.189697	15.33487
351.160187	77.304993
352.161285	21.108768
362.028015	137.259644
364.027344	136.379257
364.049469	25.245295
390.024872	79.299797
391.024353	53.273037
392.022522	125.045319
395.188324	135.405823
397.207062	14.386791
397.216248	33.927341
407.048615	105.14473
408.058502	20.190882
409.047211	196.575623
422.048981	17.838982
424.045288	40.845043
424.057007	15.96622
439.073761	18.142891
441.075165	19.96858
441.192871	100.807678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213233
PEPMASS=461.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remimazolam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12
INCHI=InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
INCHIAUX=CYHWMBVXXDIZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213233
SCANS=1750
97.065147	71.45932
107.083321	50.888783
461.060089	555.150024
463.051056	159.356003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213234
PEPMASS=439.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remimazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC1N=C(c2ccccn2)c2c(ccc(Br)c2)-n2c(C)cnc12
INCHI=InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
INCHIAUX=CYHWMBVXXDIZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213234
SCANS=1751
79.040276	84.292389
80.049324	1058.554688
94.028564	107.570854
105.045456	102.517578
119.061203	166.824509
147.055664	259.817871
156.067139	127.777176
179.085358	93.368202
218.083878	727.964783
245.994858	202.993698
247.991287	55.177605
263.000305	265.333069
282.103729	162.826996
293.992401	144.985046
297.001251	547.980164
299.002319	208.475372
324.012024	996.375854
325.008606	36.858673
326.006348	150.47081
326.014801	308.345245
326.029633	162.24646
328.008881	567.486572
328.02655	134.898666
330.006256	179.869339
335.019653	124.899178
338.028625	108.220062
343.008728	91.246483
349.01886	89.385803
351.026428	130.541489
352.038849	114.133636
360.034973	1119.601807
362.029236	10271.384766
362.048004	212.442932
364.02652	3379.341309
379.056702	299.614685
381.055328	181.18779
390.023956	6564.241699
392.022339	3121.10791
393.192169	30.680998
407.05069	11510.822266
408.876495	31.075871
409.047791	4324.447754
422.050568	4509.496582
424.049164	1949.169678
426.384552	22.461916
439.076569	2086.400879
441.073395	1238.634277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213236
PEPMASS=441.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=HTQMVQVXFRQIKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213236
SCANS=1753
42.034855	127.596565
44.0494	82.761551
53.038822	33.288189
67.041603	151.314392
77.03878	505.880707
78.034966	53.105118
80.049332	496.884857
89.037842	44.734535
90.034492	41.625656
91.053673	149.257339
103.472656	19.871353
105.044609	298.807892
111.04422	50.985512
115.054443	417.547607
116.049164	72.646095
117.046776	124.351196
117.055779	34.223743
123.082283	33.145313
127.055115	55.578205
129.044449	216.715271
129.072372	88.853119
133.040817	87.070526
140.049469	599.719543
141.068756	117.066978
145.039047	180.178879
147.055817	88.815994
151.054352	117.874489
152.062592	726.138733
152.072998	73.455254
153.069687	2147.388428
154.066208	87.379478
155.086746	58.988094
160.783203	25.190805
161.034668	1774.454346
161.048584	52.196388
163.05545	415.576813
165.070343	3366.637207
165.082489	17.315218
166.065308	171.560806
167.085922	534.000366
168.068253	148.243927
171.057159	94.840004
173.034271	279.692139
173.042801	49.298317
177.057648	284.870148
177.069489	179.231445
178.063095	379.236511
178.07782	2569.965088
179.059006	52.923103
179.074478	220.006516
180.081467	4667.162109
180.09819	86.554916
180.11348	27.923454
189.065918	1874.75769
189.079681	44.055279
190.065903	3420.692627
191.044968	285.723267
191.08551	48.560253
191.288147	15.648525
192.06897	1179.028687
192.081329	6375.854492
192.091431	56.242165
192.115021	47.10862
193.067398	90.970512
194.096954	2937.998291
195.101837	171.03656
205.076218	639.23761
206.077057	23.720911
206.083801	2513.579102
206.097076	224.651428
206.107468	188.656113
207.077545	264.534302
207.092224	12035.756836
207.116653	38.117622
208.112091	655.772766
209.106522	75.510933
210.09166	330.363464
217.08934	227.587265
218.095367	800.752808
218.103546	107.376053
219.079163	68.491646
219.089386	161.619873
220.09935	766.038147
220.130005	45.700855
221.115616	50.329926
223.124252	100.247581
232.098724	103.410355
233.072311	78.945129
233.107956	205.723892
234.114319	826.391724
235.098511	1685.796875
235.123199	3820.529053
235.428894	20.896027
236.14856	50.003834
251.12973	73.192757
251.16304	16.842857
262.110657	98.2696
263.130035	1623.934204
283.828156	14.62442
296.116455	42.17765
308.118866	169.710098
309.073792	37.220554
309.102722	548.74823
310.102203	100.207664
322.098572	228.618927
324.108063	48.920208
324.117737	38.50536
335.077606	40.064499
337.086517	83.218445
337.098267	615.69574
337.119507	48.399727
338.106018	1354.397461
338.118164	48.582817
338.126892	34.037708
344.945831	18.198433
349.082367	128.151962
349.089844	114.982216
349.108734	479.442535
350.092834	1617.191406
350.117676	123.490326
351.102448	192.601028
352.097565	151.720016
352.108154	4021.848633
352.120422	253.594223
353.098083	26.509516
355.100677	11.091707
361.11026	34.409096
365.103668	39.334465
366.111267	149.499481
367.117065	491.948517
367.131531	105.158646
367.161255	34.995094
377.138458	77.317581
377.150543	43.748909
380.140045	555.810425
381.164612	32.607006
393.13446	21.670845
395.14978	696.894775
423.158813	80.047653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213237
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213237
SCANS=1754
38.015984	28.279819
41.039127	76.464951
53.039352	48.286232
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152.060638	412.905396
153.069733	2007.205078
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163.054489	239.578903
165.07077	390.189453
166.063339	88.354454
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178.07814	1510.425415
180.080627	4976.13916
180.101135	41.601696
180.95549	21.275736
181.065796	97.860153
181.075943	21.175955
181.090729	76.260422
181.097076	30.96517
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190.06543	2748.373779
190.083466	46.702896
192.068695	960.07019
192.081299	1084.920654
192.090515	31.746809
193.094116	123.302383
193.103195	21.938608
194.096024	683.163391
195.091995	44.858665
205.076523	450.887146
206.084122	1771.136353
207.092026	12543.136719
207.103836	188.060608
207.120621	64.559036
208.076141	690.119324
208.267349	11.69804
208.75325	15.207211
209.107513	465.688629
211.096176	28.529676
219.035645	13.388864
220.112	42.951477
235.086533	920.506104
235.09787	4703.632812
235.126724	55.233833
236.084747	52.153103
263.151398	32.705532
273.138245	26.485903
290.138336	18.026558
291.137878	55.907295
291.149017	3403.564697
291.158966	99.810104
291.171478	42.951565
292.144714	152.290802
306.172058	602.260559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213238
PEPMASS=458.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213238
SCANS=1755
77.038727	28.688868
79.05397	40.203346
123.079742	20.651228
131.084778	18.004908
178.077896	350.263855
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190.072128	22.89859
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206.084	53.135868
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207.116791	21.626781
208.091782	18.679232
224.125854	34.651539
229.071136	73.646194
229.075699	75.878159
235.097336	17.804241
246.099976	45.080704
271.133911	189.480301
285.13678	300.884857
300.147186	957.727905
315.147736	45.804909
317.13208	50.145004
317.142975	37.660759
328.150879	172.556076
328.157349	116.467705
330.15683	45.920368
346.147217	60.770351
346.152405	90.008446
374.158783	20.305656
415.205231	16.27656
430.200287	26.120808
430.213715	15.719477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213240
PEPMASS=336.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ontazolast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2
INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)
INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213240
SCANS=1757
39.022312	123.575401
41.038048	157.402466
50.289803	43.755016
51.020084	52.094185
55.054287	2686.699707
65.041222	143.842514
66.046158	486.884583
67.041	117.1297
67.053978	3084.020264
77.038582	430.998962
78.033905	1623.361816
79.054047	814.960327
80.049156	173.712967
83.085434	848.27948
92.049583	1546.859375
93.057449	21725.492188
93.069824	1067.082275
94.054955	211.253738
94.075882	243.72261
94.127098	11.0
94.975204	26.676273
95.085487	9108.522461
96.50219	17.942356
104.761078	12.647452
105.043106	120.855888
106.064926	24262.677734
106.076225	162.0
107.048904	1934.954468
108.08136	160.049927
117.056984	573.201721
118.064545	1168.224976
120.080177	3393.661377
130.065323	385.982483
131.07402	240.206711
132.080551	1201.262939
134.09671	297.084412
144.080734	174.265045
145.086884	103.828102
145.092789	34.993313
147.100037	74.538857
149.071045	7544.087891
173.120544	207.762741
188.143463	35996.246094
188.159882	314.577362
189.971802	41.043232
336.210022	911.822327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213241
PEPMASS=438.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonantradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2
INCHI=InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3
INCHIAUX=FFVXQGMUHIJQAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213241
SCANS=1758
39.023453	98.157242
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55.054504	712.195862
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91.053902	16780.558594
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105.069649	2184.925049
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125.0466	226.103806
125.097023	167.360565
126.054535	4800.873535
133.054794	86.035202
133.064774	103.369644
134.059937	2711.775391
135.043732	1056.479004
136.047485	145.91864
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148.121414	84.347847
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152.055649	209.110413
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152.085449	7617.434082
152.428497	515.750122
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154.04982	159.532806
162.055222	2966.246094
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162.091858	195.046906
162.127838	249.663086
164.070541	2306.217773
166.086578	901.675049
168.066101	562.531311
169.068817	131.958588
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182.080246	515.035095
187.11171	82.946251
190.086426	2855.796875
194.081177	9389.748047
202.08699	200.344025
203.093323	261.26532
204.065582	103.390732
204.138809	287.844269
206.081924	92.890739
214.122086	258.774963
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224.092499	131.343582
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232.09642	458.206635
232.133209	13328.243164
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250.143875	11032.56543
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292.15509	1071.976685
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298.201416	82.134682
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336.190369	91.895126
340.189911	3202.172852
341.188141	111.303406
378.243561	360.782745
396.253265	2008.740723
420.252197	92.508141
438.263763	3949.85376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213242
PEPMASS=576.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zafirlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213242
SCANS=1759
43.016502	101.403725
77.038727	106.802368
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91.053902	7130.113281
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291.111115	282.312592
293.12793	9938.592773
293.14621	248.236572
294.099548	142.616592
309.122986	2292.327637
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355.127899	2604.548584
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424.189056	88.306602
464.164642	767.78241
577.392334	88.107285
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598.196716	234.65654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213243
PEPMASS=598.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zafirlukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(NC(=O)OC2CCCC2)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
INCHIAUX=YEEZWCHGZNKEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213243
SCANS=1760
23.755917	11.0
45.034008	104.0
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889.04657	11.0
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1002.363403	11.0
1022.372131	11.0
1033.288574	11.0
1077.905151	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213244
PEPMASS=479.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213244
SCANS=1761
31.078444	11.0
74.49192	11.0
85.028679	91.0
107.645836	157.0
111.042084	110.0
119.083786	73.0
133.090149	90.0
134.096252	6083.942871
134.388809	21.0
134.547256	58.0
134.683929	33.0
135.090714	93.0
135.638901	11.0
136.0233	12.0
139.112534	124.0
146.889282	11.0
158.109589	108.0
165.165878	114.0
284.995972	11.0
346.169128	135.0
346.180817	63.0
375.121887	11.0
389.335114	26.0
417.292664	73.0
428.994263	11.0
461.641876	11.0
477.360565	65.0
477.384613	25.0
479.26355	80.0
481.346008	92.0
824.116028	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213245
PEPMASS=457.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W54011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCCC2C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3
INCHIAUX=DVYASSBBADJRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213245
SCANS=1762
91.054169	105.511543
120.080994	348.664093
134.096191	7883.491699
161.093781	57.483017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213246
PEPMASS=391.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-GPI-562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
INCHI=InChI=1S/C20H30N4O4/c1-13(2)11-17(25)24-16(12-18(26)27)5-3-4-10-23-20(28)15-8-6-14(7-9-15)19(21)22/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,21,22)(H,23,28)(H,24,25)(H,26,27)
INCHIAUX=OPSRUAAFZJIVQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213246
SCANS=1763
26.677774	11.0
43.055862	69.0
55.055557	120.0
57.06982	1629.0
57.503819	26.0
67.051689	154.0
72.446983	48.0
78.665527	30.0
79.053261	144.0
81.069923	492.0
82.755692	39.0
82.901489	114.0
84.079918	817.808289
84.101913	23.0
85.053162	83.0
85.064743	94.0
102.032379	701.0
102.090767	215.0
108.081154	483.0
116.438316	131.0
118.298065	73.0
119.059654	2722.706055
119.220604	97.0
120.044151	230.0
120.079597	27.0
120.213875	41.0
130.0289	2833.509521
134.084915	191.0
144.101562	313.0
147.055283	10660.770508
147.11348	12.0
147.649261	31.0
147.723709	21.0
148.038849	429.0
148.066071	187.0
148.170731	12.0
149.166534	23.0
149.312347	41.0
159.060318	108.0
164.081573	294.0
165.066406	651.0
166.755539	26.0
192.940186	11.0
213.102417	1943.463257
213.792236	44.0
214.143738	41.0
214.635864	21.0
215.015701	22.0
220.142471	112.0
228.160568	63.0
230.128433	1713.0
231.123718	92.0
231.245514	48.0
231.513092	66.0
237.100143	83.0
244.148209	113.0
246.158813	986.611694
247.166183	150.0
248.518677	11.0
248.543442	26.0
255.110718	84.0
256.117645	179.0
272.138428	581.266968
289.167572	86.0
290.147858	2506.484619
291.517273	54.0
307.176025	3237.0
329.093567	11.0
356.198578	77.0
374.227112	112.0
391.230072	553.097839
391.260956	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213247
PEPMASS=563.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213247
SCANS=1764
70.064346	69.047501
84.081863	60.499371
98.096169	1615.682251
126.105186	18.188278
126.127617	10213.870117
126.139816	96.345047
126.148125	67.192329
128.631622	10.898515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213248
PEPMASS=314.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecopipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21
INCHI=InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3
INCHIAUX=DMJWENQHWZZWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213248
SCANS=1765
42.033493	183.322556
44.0499	2192.154297
44.454548	15.672694
58.064312	120.148277
77.038834	798.057007
79.054153	321.453705
91.054451	3813.325684
103.054634	1973.60791
105.033195	208.328171
105.07	2278.127197
113.015327	220.741974
115.054451	3066.384766
117.069977	13930.03125
117.08152	136.253342
119.048576	61.97121
120.057175	400.185181
127.054726	198.89299
129.069351	2134.912109
131.048721	1431.158081
132.056839	5178.666504
133.070435	79.255989
133.077042	83.164375
139.028458	156.175568
139.032043	200.627228
141.010117	3541.82251
141.018448	133.57579
141.069672	472.740479
141.996307	35.477856
143.083878	78.891151
144.057785	313.309967
146.073303	64.453087
153.070969	167.764099
155.025787	3217.565674
155.086731	448.412811
157.024414	264.260681
165.007797	130.665329
167.025986	7114.418945
167.035706	197.384537
169.022888	399.541351
169.063904	284.334747
176.119461	67.874268
179.024826	159.256149
182.03801	111.589203
196.052246	747.533875
203.087311	86.836067
205.039917	111.890289
216.087936	87.632645
217.101852	63.979687
218.07489	162.688629
219.079529	171.833069
219.115494	441.799194
229.102264	217.649094
232.088333	307.444244
233.09761	677.588379
247.111633	706.973572
248.120026	3788.238525
254.047318	95.139503
255.053619	245.440842
268.064575	520.65033
283.090393	1752.613159
314.130615	2360.54541
315.175018	31.212627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213249
PEPMASS=318.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cocaethylene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
INCHIAUX=NMPOSNRHZIWLLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213249
SCANS=1766
39.023418	101.0
42.517536	26.0
42.923019	11.0
43.042465	85.0
44.051933	84.0
53.039631	67.0
55.055805	270.610046
55.058651	140.389938
57.053318	101.0
57.056877	125.0
58.158337	63.0
58.519417	136.0
65.038452	868.0
65.064224	80.0
67.024689	134.0
67.028542	24.0
67.042114	362.0
67.05426	1516.882446
68.049515	779.0
70.065857	468.0
70.075157	128.0
74.01545	121.0
77.038467	2705.0
77.044151	98.0
77.429253	11.0
77.671295	33.0
79.053978	481.0
80.049652	314.0
80.887527	74.0
81.069855	259.0
81.95752	122.0
82.065422	16353.544922
82.075577	349.0
82.138191	61.0
82.196564	47.0
82.528671	21.0
82.709976	22.0
82.935814	12.0
82.947258	11.0
82.984451	50.0
83.049049	573.437805
83.060303	26.0
83.073013	1951.754395
83.090363	51.0
83.658264	48.0
83.928551	23.0
84.043694	113.0
84.066734	61.0
84.769493	59.0
88.091164	31.0
90.804924	43.0
91.054527	4345.634277
91.062805	182.0
91.539757	43.0
91.822479	35.0
91.867638	24.0
93.034973	111.0
93.069733	686.0
94.065804	1940.0
94.073807	312.0
94.138046	13.0
94.144142	11.0
94.682854	35.0
94.760811	37.0
94.852562	11.0
95.048462	121.0
95.302811	62.0
96.080666	1723.320679
96.134109	27.0
99.92041	11.0
100.077469	69.0
101.04924	76.0
105.03344	2072.0
106.064262	74.0
106.145157	31.0
107.073372	504.0
108.910515	83.0
109.064987	349.0
111.046761	93.0
111.103043	77.0
114.06263	99.0
117.057732	72.0
119.049667	1023.0
119.05616	104.0
119.083763	108.0
120.482658	37.0
122.060997	200.0
122.09639	810.720886
122.10862	34.0
130.065872	181.0
133.031754	80.0
137.060623	349.863068
137.066238	139.136917
137.096558	130.0
138.05722	204.0
140.071365	1024.0
140.077011	130.0
149.084061	187.0
150.093811	335.0
166.095001	66.0
167.106583	53.0
168.102753	1618.817139
195.863602	68.0
196.133148	7304.929688
196.147263	87.0
196.153854	59.0
196.373886	85.0
197.081024	55.0
197.712112	11.0
202.533401	47.0
231.118942	95.0
306.177765	11.0
318.170715	291.0
1114.098145	163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213250
PEPMASS=396.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sun-8399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
INCHIAUX=ITTHDTFPCPHJOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213250
SCANS=1767
41.026428	63.427975
41.038872	86.129234
42.034222	984.924377
53.03809	36.691074
54.033657	103.328827
55.054905	1182.800049
56.049511	1681.902466
68.049652	441.908875
69.04509	87.247681
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70.065681	296.264648
78.033913	507.838867
79.029274	834.311096
79.03511	54.550766
79.054878	81.395554
80.049385	1632.445068
81.044563	546.195007
81.071266	74.542435
81.392593	10.454366
84.080727	939.661865
95.060181	2016.878296
95.070618	72.020203
96.05574	894.997986
96.080055	268.587006
97.038994	251.078369
98.060341	142.06958
98.08284	57.364155
98.096481	6619.855957
98.105263	128.941345
99.944702	56.994568
105.044464	82.676468
106.040787	327.384613
106.050377	69.064987
107.048653	718.437561
107.056732	235.483398
110.861984	29.427336
110.973961	32.777611
119.061501	86.482986
120.02108	45.831116
120.056168	327.937134
121.028191	4122.333008
121.0383	79.100365
121.074318	105.603989
121.785088	53.921329
122.071136	37575.691406
122.083984	252.800552
122.096504	31.024862
122.202263	30.776014
122.851585	20.944601
122.895439	14.10501
122.973442	10.72878
123.04451	309.978058
123.068108	433.117554
131.058792	27.044044
132.043533	95.857391
132.055359	58.292343
133.027924	110.233055
133.062393	413.154633
135.043365	499.387207
135.052109	34.378193
136.089172	146.499588
146.071411	34.076569
148.086777	6078.320801
148.096909	102.796486
149.082001	193.468658
149.116669	46.105068
150.055099	592.996216
150.102371	4629.89502
150.121521	30.075268
151.039352	722.59021
160.040314	295.577728
162.055222	1676.187622
162.090332	111.372604
163.040833	40.660206
165.110306	57.630329
177.113205	73.72802
178.050262	1769.515747
190.050125	1385.996094
205.104568	98.296379
219.159714	345.557465
219.170868	38.858471
232.097214	2018.949585
234.115616	32.347176
275.13913	3517.867676
275.174652	21.449362
301.153839	406.564117
302.161041	32.13118
353.160522	385.447876
353.172455	57.391792
367.1633	39.939083
394.187225	33.94471
395.185516	40.112255
396.203247	8517.368164
396.222534	87.768661
396.234558	17.317368
397.898743	12.979104
398.032959	28.577318
399.179138	13.49667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213251
PEPMASS=365.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1118861-60-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21
INCHI=InChI=1S/C20H24N6O/c1-2-11-26-17-8-4-3-7-16(17)23-20(26)24-19(27)15-6-5-12-25(14-15)18-13-21-9-10-22-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,24,27)
INCHIAUX=VWWVDRUMIVMLNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213251
SCANS=1768
53.038998	65.160332
55.053951	106.355148
79.028725	160.098541
94.065521	268.518402
96.054634	118.972786
97.040756	109.047615
107.060394	218.700897
108.055534	836.207947
122.071404	177.981491
133.064774	55.959347
134.071594	1446.795288
134.085709	60.335438
146.070358	53.444748
160.050919	36.40126
162.102402	2693.162598
172.086868	181.584015
176.11821	1345.734741
188.116592	369.80542
190.097931	1947.153198
202.098419	183.156433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213252
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zabicipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)
INCHIAUX=OMGPCTGQLHHVDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213252
SCANS=1769
44.049702	678.525635
45.033932	564.855408
56.049553	1823.669678
65.038506	78.469597
73.064674	913.456726
74.023895	142.309464
82.065613	54.69487
84.045135	43.18396
91.053955	4761.647461
91.060555	87.921967
102.054596	1904.410278
105.069321	155.148529
110.096573	1116.272461
115.054558	260.127991
117.069725	6929.84082
117.082726	67.963989
119.085945	96.018288
130.086227	3135.848145
134.096161	1438.94873
138.092285	89.776733
144.082077	80.353882
156.101654	1481.334839
160.112381	2974.732178
206.118576	152.001358
234.148788	8921.166016
234.167404	68.430069
343.202148	1877.877686
344.19043	64.553162
417.238525	171.657166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213253
PEPMASS=394.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-4191834 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
INCHIAUX=DVNQWYLVSNPCJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213253
SCANS=1770
70.065948	51.133591
83.049484	301.861786
91.055191	213.879654
98.058708	84.84642
115.05407	111.560196
116.062378	116.173737
117.056557	144.389755
121.009659	68.823654
128.050323	65.631935
128.062149	316.697144
129.056046	117.889969
129.070053	1192.748291
130.064499	140.651871
130.071594	57.04044
131.086121	218.365097
135.026398	22.46678
141.072632	111.931564
142.077148	208.443787
143.058548	22.869675
143.071213	125.080948
145.075546	113.922615
147.025787	57.914677
148.022583	132.561127
155.062729	24.904968
156.068008	274.20224
158.083405	1005.32135
159.07869	109.375061
160.034378	49.651535
161.02887	32.766949
161.042664	174.285202
169.076294	165.599442
170.083511	880.980957
172.098587	49.48452
174.030533	50.506718
175.032501	254.852463
187.03125	37.795742
189.048218	7709.005371
189.061783	28.450092
189.067825	11.037149
191.04425	245.608292
191.064987	119.375565
201.048599	56.83279
203.064545	166.370895
215.063782	67.822823
267.096283	93.457855
277.080048	82.44352
279.096619	272.939575
291.096008	958.440491
293.112946	152.205551
303.091614	50.509735
303.09964	76.743057
303.105804	24.551678
305.110138	792.681396
305.126099	18.755539
316.100983	21.953333
319.126678	2901.068359
321.107086	30.933628
321.117462	142.929413
331.128174	465.556335
331.139618	38.487228
349.120972	49.901123
349.137115	2898.519287
349.150696	126.818985
362.130737	17.219479
376.14798	90.731163
377.126617	40.258308
394.159821	915.477783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213254
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83910-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC
INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
INCHIAUX=ALBKMJDFBZVHAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213254
SCANS=1771
91.054482	442.81369
168.068436	439.617767
170.083237	61.279644
182.083649	47.185997
196.061569	157.401276
212.057022	146.938004
226.069443	46.951878
226.074417	315.227478
239.041336	172.966187
239.048111	55.332401
240.042404	76.34198
240.052673	765.645447
240.058929	41.780346
254.068405	3056.890137
254.085876	94.849724
254.096512	13.727344
255.07666	116.818115
256.528168	13.22279
258.106415	30.8263
268.085968	72.529182
274.10611	22.002102
285.103302	95.089638
286.09903	12.740994
287.118347	125.338364
303.115784	63.187634
317.130707	50.2076
331.098267	50.031372
331.108368	768.847717
345.123566	1597.712036
346.119507	40.703339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213255
PEPMASS=365.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
INCHI=InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
INCHIAUX=PRKWVSHZYDOZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213255
SCANS=1772
65.037621	32.848328
91.054543	510.493774
115.052948	38.517574
131.048843	60.479263
137.013641	88.284286
149.013626	52.300957
166.016495	94.625519
200.98616	133.736008
211.065903	31.922258
228.979156	231.364914
230.975708	41.110203
240.978851	58.440712
258.993256	148.730438
259.00119	33.055683
286.98587	25.968851
286.990417	440.469147
288.982056	111.895531
351.0112	28.556803
365.033234	58.786766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213256
PEPMASS=365.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyridaben [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1
INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213256
SCANS=1773
36.641415	63.311768
55.054405	1031.871948
57.070534	88.638748
69.070084	149.218948
79.054611	154.605438
91.054314	895.561157
93.07058	396.200836
103.053886	109.193726
104.062401	331.455994
105.061386	58.251297
105.069916	9040.169922
105.08004	267.244171
107.085373	1649.746826
115.05526	142.521667
117.069618	3855.486328
117.779327	28.361256
119.08535	9857.452148
131.087875	314.801086
132.093246	12612.441406
132.101746	313.697021
145.100204	350.925293
147.116806	37164.296875
147.130112	265.890472
147.140152	66.849609
147.958633	21.697285
148.097107	35.630657
309.083405	571.055847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213258
PEPMASS=496.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GVM730CHWW [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1
INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3
INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213258
SCANS=1775
114.090134	211.0
114.438675	11.0
170.049149	11.0
242.695099	20.0
266.46524	11.0
285.339752	11.0
294.213135	81.0
311.77652	11.0
419.196228	80.0
448.181091	11.0
496.037415	11.0
496.212311	72.0
689.931458	11.0
995.799988	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213259
PEPMASS=474.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GVM730CHWW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1
INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3
INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213259
SCANS=1776
41.039009	111.031342
42.03447	1112.421021
42.038181	57.78302
43.055149	87.705994
44.049133	58.449924
45.033073	199.513992
55.055115	62.660629
56.049953	185.115463
57.05843	70.967934
58.065582	117.68235
68.049515	302.754242
70.065071	6517.517578
70.070709	163.421326
70.794846	20.596273
72.045372	153.717026
84.080772	3361.870117
85.051514	34.529003
86.060486	214.918365
86.096504	1012.207703
86.103096	20.406832
87.06752	114.905823
96.080811	76.147217
97.084595	33.897526
98.059326	68.360275
100.076126	904.692444
100.082779	72.610229
112.075661	956.683533
113.954666	15.752529
113.9916	79.484879
114.066048	46.18116
114.071045	28.88607
114.075798	102.337059
114.091362	105650.234375
114.103783	1732.010986
114.112473	22.285011
114.179047	17.249949
114.333252	18.872469
114.401665	160.82959
114.40834	104.250809
114.634941	12.509487
114.65992	24.371548
114.684113	32.496944
114.741806	10.068183
114.787285	15.539187
114.815338	13.277749
114.89917	27.129478
115.052284	13.862634
115.087448	199.51857
115.180283	26.361792
115.265121	22.552544
115.282738	34.838001
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116.047501	43.647236
116.139183	11.393378
157.073853	118.759712
172.098007	81.074326
185.071152	157.349991
186.077606	45.360428
298.158325	142.569107
299.158325	52.493385
363.157898	38.44746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213260
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213260
SCANS=1777
39.022999	497.730927
41.038795	1605.095093
42.034344	899.441895
43.054359	512.194214
44.049416	430.294189
53.040604	120.844681
55.018116	235.030243
55.054737	352.60318
56.049652	1033.188232
57.034966	84.906807
57.071114	124.880066
58.065201	2908.574707
59.048798	67.018105
67.054581	451.940552
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70.065407	5822.511719
71.072975	2597.601562
72.044151	221.497025
74.05983	1099.144287
77.03875	2905.364014
79.05442	1076.788818
81.033958	89.791199
81.057671	233.391693
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83.072296	133.977585
84.081032	3773.508789
84.090668	136.76445
86.05986	1798.112549
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93.033401	2709.323486
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94.042427	56.813618
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95.060707	88.986221
96.080307	461.043213
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98.105995	71.249329
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100.076683	426.143188
102.091034	3012.224854
104.04744	149.075912
105.069412	1500.07019
107.048912	1384.424561
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109.028358	1242.72229
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114.091232	6141.277832
116.106621	3922.980469
117.071747	257.383392
118.035141	74.942192
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120.081505	174.577255
121.028542	1021.38092
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123.044029	4633.287598
125.06012	170.323151
128.049606	335.670441
129.069885	469.523773
130.08754	82.666939
131.049347	760.953491
133.02858	1443.536255
133.064575	287.968109
133.070602	112.63588
135.080322	613.424622
136.074875	99.239868
137.059097	677.604126
144.046402	467.030212
144.081314	119.729065
145.027374	53.822258
145.067429	197.368439
148.074951	155.627228
150.069458	94.324417
150.091049	213.000824
154.064758	389.896515
157.063644	286.114807
160.03891	369.410339
162.054672	3529.612305
162.090149	116.92923
163.07431	146.075912
164.08342	1845.379272
172.076492	1143.242554
174.054733	102.640198
180.102264	805.901672
182.059921	404.453766
186.054489	161.987045
188.071442	134.133713
194.11824	1651.433838
200.070801	3475.067871
204.064484	192.5289
208.133087	121.92923
216.087051	89.386543
218.080505	3196.402588
220.130554	392.692047
222.148468	2856.861084
222.163712	65.448677
235.10878	227.750488
238.143661	2929.061523
238.161514	50.609135
254.139282	71.524582
275.139435	1110.734253
399.192749	1346.692017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213261
PEPMASS=421.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213261
SCANS=1778
81.983116	11.0
88.57238	11.0
92.191574	11.0
144.949829	11.0
204.83992	68.0
301.851013	11.0
394.548492	11.0
434.770233	11.0
667.590393	11.0
696.746887	11.0
925.002258	11.0
973.092712	11.0
1170.795288	11.0
1213.175903	20.0
1216.723267	11.0
1252.905273	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213262
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C
INCHI=InChI=1S/C17H27NO4/c1-4-21-17(20)10-9-14-7-5-6-8-16(14)22-12-15(19)11-18-13(2)3/h5-8,13,15,18-19H,4,9-12H2,1-3H3
INCHIAUX=DMLSVZSUDBKLED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213262
SCANS=1779
38.015167	44.922073
39.022945	143.19899
41.039562	496.47052
43.054741	433.137848
44.050362	135.754944
45.034077	163.744125
55.018215	267.162201
56.0495	7619.883789
56.056541	167.851791
56.48687	25.436304
57.033573	526.838013
58.065525	695.459595
58.075722	15.686495
65.038162	46.082165
72.044197	180.159058
72.080917	3404.722168
73.065147	41.419216
73.991966	42.398289
74.06002	3456.952148
74.063782	94.831482
77.038963	275.080414
79.054405	202.275528
81.069855	49.174042
84.081474	111.527962
91.054008	1400.820068
93.069466	239.35878
98.096573	2317.506836
100.112175	296.214386
102.088959	49.777359
103.05394	291.720978
105.069336	614.606567
107.049103	2088.343018
107.056961	54.023254
107.086304	38.680283
108.278847	14.175879
109.064034	36.95237
114.091629	86.13385
115.054016	285.846924
116.107071	4312.794922
116.115738	76.342934
116.121613	22.888296
116.880836	24.145386
117.069061	181.058167
117.103615	26.94824
119.047852	338.369324
119.056168	56.960728
119.086227	61.088001
119.448624	24.173151
121.064484	648.538635
131.048279	86.678123
131.08252	27.418337
133.064529	1755.205811
134.059677	65.528786
135.079163	104.955742
135.085358	55.618183
144.057907	103.173904
145.064896	3274.441162
147.079987	399.437347
149.059631	1344.057617
159.080566	609.980408
160.985748	12.111655
161.059677	1979.925781
161.067123	57.068321
161.075546	22.341881
162.091049	148.040787
163.075943	616.072815
187.074173	355.533691
204.101349	147.344299
205.085175	382.093658
222.111389	41.987801
222.148819	73.211349
246.149429	198.477264
264.157257	311.182861
268.153351	115.671463
292.190491	221.780563
310.200684	1919.02478
310.226898	39.1357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213263
PEPMASS=418.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213263
SCANS=1780
44.012756	19.013552
44.048809	26.271917
55.054401	711.704041
56.049648	191.093491
65.039688	49.368599
69.070206	73.437836
70.065475	397.141418
72.080818	88.774757
77.038261	41.539543
81.054535	31.866404
84.080719	1473.560547
91.054886	172.431229
92.050514	45.104523
94.065651	190.377914
94.071533	79.571297
96.079796	89.088036
98.060188	662.987
98.09642	2371.993164
98.106339	42.67976
105.057785	23.526247
108.041252	36.895561
108.055557	52.263226
110.096085	92.465698
111.098419	25.585169
116.10881	12.514848
117.069107	113.720764
118.065567	706.710632
118.078827	55.88361
120.044029	1452.606689
121.062675	163.939896
122.095207	57.821129
127.053932	6282.100098
127.064011	108.880508
129.069458	792.515625
129.077621	28.238522
134.059494	250.14505
137.08461	33.60442
141.070465	26.875319
145.064331	1235.378174
145.07782	48.003578
145.191971	26.184824
150.090973	1544.220947
154.974243	30.758444
155.01384	37.843536
155.02475	34.314571
155.048981	31276.544922
155.061371	1456.402344
155.074814	32.086006
155.676422	16.961803
155.965744	11.64465
155.986511	20.934443
156.074417	35.941971
156.226334	10.247862
156.584106	11.347037
156.770035	14.311065
162.089783	45.470016
163.083878	37.833771
164.105927	71.813759
172.076218	352.457977
175.085175	80.604301
178.121063	145.063293
184.075882	39.076912
189.10347	56.905628
190.10997	431.604797
193.133911	1432.755249
193.149673	29.193146
205.133957	70.152786
226.122437	7491.850098
226.143478	33.183823
227.104858	14.999816
227.115967	24.630058
245.164993	158.095993
247.180145	3915.149658
247.334473	21.029732
255.149582	327.318909
262.188171	40.255386
269.166168	452.783691
416.2341	138.612473
417.23407	60.509094
418.138947	22.156956
418.180328	39.570576
418.248932	8145.313477
418.267883	26.749962
418.273834	32.459316
420.077209	15.225792
420.291656	24.174561
423.038055	15.239912
735.974365	23.576324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213265
PEPMASS=478.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213265
SCANS=1782
82.040398	305.0
111.065742	1364.0
249.051834	789.0
250.048691	82.0
309.650299	20.0
322.209259	93.0
402.206726	52.0
409.153503	1493.033325
435.936859	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213266
PEPMASS=399.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213266
SCANS=1783
147.014694	109.311508
286.115326	642.100708
399.199432	285.460114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213267
PEPMASS=377.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213267
SCANS=1784
55.054565	527.629456
65.038086	47.570522
67.054184	2245.24585
67.06189	96.347076
69.070305	297.431366
71.075714	53.962875
79.029305	1176.075684
86.096344	2372.19165
86.103142	129.466705
91.054138	40.138866
93.069855	645.559387
93.0821	37.925507
95.085541	12418.344727
95.09333	144.995148
97.038956	206.231018
106.039902	170.462448
107.024017	2295.40625
124.050583	4624.15918
124.063385	28.249355
125.033394	267.034149
125.04892	41.929703
132.101212	173.385315
136.050598	354.586212
218.128403	1702.319336
218.144348	42.646484
226.181122	56.784237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213268
PEPMASS=503.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213268
SCANS=1785
151.097214	64.513557
194.114456	13.388127
217.08287	18.400726
237.162399	12.921081
387.220337	24.607187
401.238251	25.378033
413.277924	30.375412
415.259888	17.457315
429.268097	33.777138
430.258087	150.643585
430.278351	90.965553
430.288727	17.725914
485.335052	529.154297
486.319733	216.649979
486.341278	64.397011
487.328766	21.305571
503.305725	21.282681
503.345123	3989.753662
503.36554	12.827639
503.384338	18.095182
504.33609	20.703979
504.345764	22.168665
504.404602	13.091455
505.343018	46.677818
505.357025	86.054955
505.378632	11.940491
505.875061	16.726812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213269
PEPMASS=481.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213269
SCANS=1786
39.02282	104.955124
41.03894	280.25473
43.054699	150.957779
45.034027	1665.758057
45.038551	79.65094
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68.049301	73.539459
69.033638	486.523254
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70.065369	447.885071
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73.064941	1922.225708
74.096672	1290.574585
77.039185	102.027725
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83.086143	113.097404
85.064178	99.175301
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115.054924	100.496109
117.07003	510.300873
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121.065018	385.038361
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149.060165	430.886566
149.096619	96.657722
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201.091858	63.374641
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209.11702	5574.953125
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225.128265	60.36095
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239.146225	136.287811
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245.116165	73.297287
253.227386	86.216698
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257.119202	78.20195
257.153687	280.494385
259.131653	287.970581
261.149536	220.089188
271.134186	178.504517
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291.196289	69.707626
299.159485	95.068657
299.171906	43.148571
301.180847	65.457794
303.155243	70.029449
303.160675	122.966377
313.177612	93.151649
315.194122	75.602867
317.169281	79.459435
317.178406	133.352417
317.210632	239.089783
318.209778	409.382904
323.199768	75.327629
330.207214	261.816254
331.194092	184.800583
332.224457	64.767509
334.235016	299.756714
336.21405	72.831352
341.214294	74.924057
345.242828	79.854713
355.228668	265.746887
358.23645	253.634338
373.236053	431.619843
390.264008	946.67334
391.24173	109.319107
391.251862	94.143227
391.262604	128.50946
403.227386	64.023346
408.276093	426.210022
445.338318	67.430489
446.323944	142.796112
463.353149	165.047974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213270
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)
INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213270
SCANS=1787
78.033653	222.839111
91.055031	51.914013
92.055313	16.10981
106.027855	111.965492
115.055458	28.578287
144.081497	767.787231
172.075119	297.265564
247.122894	11041.879883
247.142471	119.293945
247.180069	37.576797
260.091278	45.815022
274.111176	42.352451
275.096954	54.462303
275.118103	7076.432617
275.136871	152.801697
277.131317	73.753128
380.159912	28.21166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213271
PEPMASS=352.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meloxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213271
SCANS=1788
42.033493	50.679516
44.980228	92.756584
70.027489	30.487183
73.010818	1532.226562
73.018394	68.511192
75.00589	27.082979
77.037254	31.38006
88.021667	417.109253
97.010315	75.908592
104.026382	36.284084
109.010628	92.979912
113.017082	98.199814
114.001152	117.078667
115.032364	7586.691895
115.048477	67.924164
115.165649	14.067107
125.018196	44.435261
125.062813	27.663988
127.031242	47.83474
137.005173	64.041237
141.011856	2490.134766
153.001129	88.010727
168.994598	42.561539
184.053055	38.742283
210.021301	63.23394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213272
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110545-79-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2
INCHI=InChI=1S/C18H15ClN2O/c19-12-5-3-6-13(11-12)21-16-9-2-1-7-14(16)17(22)15-8-4-10-20-18(15)21/h3-6,8,10-11H,1-2,7,9H2
INCHIAUX=SLPWZBSWUHLVRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213272
SCANS=1789
75.022438	32.222656
77.037804	83.378052
81.068901	30.933825
106.029213	89.030777
126.019196	55.73185
142.055695	24.630583
155.074722	45.878902
184.063599	46.746719
197.069824	51.811966
199.087814	150.11525
274.10788	44.879017
283.063965	82.122185
309.078461	183.630737
311.076477	54.622532
311.095093	6242.543457
311.105316	93.715393
311.112488	26.534853
312.128418	15.92911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213273
PEPMASS=529.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213273
SCANS=1790
257.089966	1500.358154
257.101349	114.729126
258.08847	36.26297
295.129089	63.352978
511.219574	29.742426
529.229553	1120.825684
530.227051	60.308464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213274
PEPMASS=507.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213274
SCANS=1791
56.0494	54.220505
67.054939	135.88176
79.054787	101.472809
81.070107	348.424896
81.075241	41.83091
91.054123	801.981995
93.071228	33.40506
95.085281	778.287354
105.068909	32.558765
117.063065	37.5994
117.069885	1643.061646
118.065315	766.908569
119.163223	10.857556
121.099564	53.567734
128.063385	40.699306
129.070496	61.141239
130.064987	343.757355
131.068588	88.818512
131.072586	378.480042
131.085098	276.201721
143.086197	179.560822
144.080124	662.851929
144.103943	15.147458
161.107895	31.605797
162.089813	61.601566
164.071564	408.886902
181.101044	48.532326
190.086716	3192.63623
199.150681	168.22287
209.132965	60.783478
217.094543	19.813562
217.099487	33.589619
218.079544	61.063213
227.14299	694.913757
235.108307	1349.515015
235.116699	45.393864
235.128998	17.229738
244.169571	30.580326
415.238861	121.85498
428.215942	42.227703
443.234131	155.363419
461.243011	215.362488
489.239532	47.013527
489.246704	43.464787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213275
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=465528-01-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)
INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213275
SCANS=1792
55.054668	208.364044
59.04805	45.502804
67.05426	259.717133
69.0681	47.073788
71.050011	114.755966
77.038635	142.412109
79.054047	566.356995
81.070282	1144.55957
93.069839	1525.223511
93.08007	59.274677
95.085228	174.4832
99.069351	182.166641
105.069244	261.568024
107.086388	188.214462
117.074722	66.115578
121.064331	41.029446
121.100975	1844.940186
123.116058	122.188957
125.015045	1525.542114
127.012352	353.766907
131.087921	90.655807
149.095627	1577.759766
151.028915	82.280571
153.044891	66.486038
153.126877	104.774948
166.120392	151.578506
167.107132	252.033798
170.073471	317.034637
181.121719	253.904953
194.115021	111.598564
194.119659	134.466705
318.161865	1451.059448
319.170258	48.63763
346.140594	47.615238
346.156982	2062.229492
346.17334	96.222107
347.151428	24.4814
348.149567	66.317596
350.192719	144.513901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213276
PEPMASS=418.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=465528-01-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)
INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213276
SCANS=1793
43.15382	11.0
113.566666	11.0
135.620178	11.0
207.087173	46.0
323.055573	48.0
418.174255	88.0
532.141174	11.0
541.471252	11.0
611.768494	11.0
890.535339	11.0
999.093628	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213277
PEPMASS=516.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213277
SCANS=1794
391.048096	1551.022705
417.028839	467.585632
419.016174	72.34301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213278
PEPMASS=494.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213278
SCANS=1795
25.700455	11.0
26.334927	11.0
54.431534	65.0
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77.038483	545.200012
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252.109314	99.0
256.032196	85.0
259.051849	870.971802
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261.512146	28.0
262.066101	86.0
262.674133	12.0
270.069214	90.0
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288.07901	1755.827759
288.345551	56.0
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290.077576	404.577576
290.087036	83.0
301.1474	109.0
304.073639	4505.853027
305.098694	88.0
305.705261	41.0
306.069031	683.492859
306.158539	98.0
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323.442444	11.0
351.05365	72.0
352.043091	58.0
354.035034	36.0
369.067474	2167.742432
370.054352	129.0
370.200104	11.0
371.821625	25.0
395.045746	750.110352
397.041931	108.0
520.91156	11.0
726.339783	11.0
972.485291	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213279
PEPMASS=456.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cadisegliatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1
INCHI=InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
INCHIAUX=HPGJSAAUJGAMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213279
SCANS=1796
41.03875	256.511719
43.054226	103.097755
53.038303	628.694458
55.054466	1985.818115
56.049885	108.213852
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66.046188	248.056
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98.096825	648.163879
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100.112686	85.376778
124.075706	916.157837
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181.176956	113.483704
184.133789	110.474533
190.994476	1428.259766
216.973999	953.163391
224.165176	442.664978
240.2323	2007.130493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213280
PEPMASS=478.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cadisegliatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1
INCHI=InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
INCHIAUX=HPGJSAAUJGAMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213280
SCANS=1797
81.069878	203.636429
82.047241	14.210656
240.229523	110.315338
262.214172	153.961395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213281
PEPMASS=478.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lacidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
INCHIAUX=GKQPCPXONLDCMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213281
SCANS=1798
252.122101	119.743263
260.102783	65.083488
268.133301	372.751099
280.131897	113.636414
289.078491	88.56749
290.110962	201.698624
290.117645	383.861359
293.077057	59.110992
303.122528	157.636185
332.126068	2171.0896
332.138947	225.774826
348.120026	92.660446
378.165192	168.002655
422.148346	38.753628
422.157684	7597.731445
422.179138	145.224091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213282
PEPMASS=391.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-GPI-562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
INCHI=InChI=1S/C20H30N4O4/c1-13(2)11-17(25)24-16(12-18(26)27)5-3-4-10-23-20(28)15-8-6-14(7-9-15)19(21)22/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,21,22)(H,23,28)(H,24,25)(H,26,27)
INCHIAUX=OPSRUAAFZJIVQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213282
SCANS=1799
25.803165	12.0
29.990999	11.0
36.297787	107.0
41.071285	11.0
53.038982	105.0
57.070019	1297.0
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65.039307	123.0
79.05452	282.0
81.070389	538.0
82.601791	30.0
84.080925	527.0
84.085785	113.0
85.06485	471.0
85.07811	110.0
88.038422	140.0
92.05394	239.0
102.032982	548.0
102.045021	11.0
102.091042	56.0
102.118019	20.0
103.040627	148.0
105.033455	114.0
108.081345	114.0
109.063347	525.419983
109.723618	52.0
116.14724	140.0
119.059448	3054.142334
119.069252	278.5
120.059174	82.0
120.800308	38.0
120.915993	49.0
121.074936	100.0
126.089691	183.0
130.029099	2748.219238
130.040039	272.530701
130.818558	23.0
132.198196	45.0
138.237488	127.0
144.102295	88.0
145.241425	50.0
147.055481	10703.519531
147.068359	122.0
147.184219	55.0
147.697235	12.0
147.764038	11.0
147.876709	15.0
147.964569	40.0
148.040421	360.0
159.054642	125.0
164.081772	251.0
165.063568	557.960205
176.082474	108.0
179.735916	11.0
213.102631	2279.0
214.746765	11.0
227.119232	240.0
230.129471	1364.273804
231.994186	78.0
233.117493	87.0
244.143845	62.0
246.160065	984.336792
246.172638	79.0
247.100067	39.0
248.640579	47.0
249.327057	11.0
254.133896	82.0
255.113815	87.0
272.140656	856.0
273.124084	71.0
289.160248	95.0
289.168243	57.0
290.055634	57.0
290.153839	2244.976807
290.172333	134.212128
291.410706	33.0
292.476074	69.0
307.157654	47.0
307.177216	3015.218994
308.080475	29.0
308.808685	35.0
346.540222	11.0
371.665039	23.0
376.504089	11.0
391.236938	655.636353
399.2052	11.0
528.929626	11.0
648.029236	11.0
838.355042	11.0
933.323303	11.0
1241.804565	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213283
PEPMASS=474.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GVM730CHWW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1
INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3
INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213283
SCANS=1800
39.024361	153.772232
41.039932	166.99649
42.034843	881.850952
44.05875	52.811798
45.0341	366.433197
55.042057	66.822029
55.055416	96.402695
56.050182	461.231873
57.058384	219.776306
58.065849	181.511475
68.049774	333.141785
69.069527	114.84465
70.065521	9543.822266
70.075287	108.28849
72.046143	69.121338
81.058098	84.148933
84.080978	3558.486572
85.052101	116.626083
86.060822	373.778351
86.096626	1472.158325
86.104141	55.124016
87.068329	188.096954
96.080818	109.515549
100.075836	1246.875977
100.087173	33.182941
112.075981	1308.515991
114.002495	16.870787
114.016693	16.815592
114.051132	19.279167
114.060211	49.579201
114.068321	38.895462
114.091545	138410.5625
114.104523	2615.566895
114.153473	13.002192
114.211525	22.721125
114.264252	13.175646
114.401741	223.35202
114.408485	218.177246
114.500969	18.320633
114.630539	25.961889
114.65564	13.950357
114.713852	11.757484
114.736229	29.535984
114.776558	30.133007
114.795387	14.05899
114.820755	10.807563
114.827713	38.20557
114.867966	43.734856
114.949371	22.451303
114.979576	13.332164
115.018616	53.493057
115.030342	15.672363
115.052971	42.741859
115.076584	22.614101
115.267044	12.795298
115.283607	29.52051
115.514053	12.694844
115.640305	13.28252
115.691368	22.198566
115.732864	27.061182
115.82872	17.603445
115.937752	18.255363
166.088181	77.405014
185.068924	334.619019
298.153778	132.666382
298.161285	66.676292
363.154327	85.145134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213284
PEPMASS=563.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213284
SCANS=1801
98.096672	3038.712402
126.127785	13386.744141
126.141541	200.88501
126.92292	33.80006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213285
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cocaethylene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
INCHIAUX=NMPOSNRHZIWLLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213285
SCANS=1802
42.035141	178.11377
44.050297	136.79541
55.055088	360.685852
57.058292	162.114868
65.039177	849.11792
67.042221	1027.853638
67.05442	1081.832275
68.049606	692.248108
69.034225	32.874615
70.065559	424.630432
77.038948	3335.5
79.053787	396.929016
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80.049805	214.591782
81.033653	107.013855
81.051811	36.925941
81.07058	686.809143
81.077599	34.658062
82.040733	32.020729
82.050301	48.435989
82.06546	23634.398438
82.074387	110.848244
82.078407	17.556313
83.049164	824.168213
83.062065	18.784363
83.072922	2935.666992
83.083893	26.036964
84.081818	112.554359
87.046753	77.575775
91.054123	4764.672852
91.064262	70.23941
93.03315	649.303589
93.069221	754.432312
94.065369	2273.532227
95.049675	92.769821
95.07283	667.604736
95.08551	40.813576
96.080597	2027.228516
96.092903	36.570194
105.03363	2830.485352
105.040161	169.463043
105.045876	112.844551
105.069267	47.875305
106.065277	203.212921
106.079079	17.942965
107.072632	682.304749
108.737427	14.162082
109.064598	147.453201
111.043846	306.860748
114.057167	48.55228
118.042915	69.433121
119.048904	1007.753601
120.081505	98.712364
122.05941	215.044418
122.096458	1054.507446
122.10244	106.282883
128.105957	106.435837
135.067841	89.604408
135.096863	45.643051
137.059784	427.680054
140.069931	1665.832886
150.091095	590.192749
165.090515	341.566406
168.101669	2684.103027
168.116272	36.233498
178.122559	77.798416
188.110153	16.533596
196.08606	14.498725
196.133621	12734.460938
196.145996	33.792774
197.215561	12.956813
197.871552	27.407469
198.144836	43.475735
318.173065	235.746414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213286
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C
INCHI=InChI=1S/C17H27NO4/c1-4-21-17(20)10-9-14-7-5-6-8-16(14)22-12-15(19)11-18-13(2)3/h5-8,13,15,18-19H,4,9-12H2,1-3H3
INCHIAUX=DMLSVZSUDBKLED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213286
SCANS=1803
35.148548	40.770699
39.005199	49.844193
39.023949	147.962936
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42.034996	202.732315
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43.055264	1014.235413
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45.034	353.655518
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102.091843	66.42984
103.05439	508.099792
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115.054184	487.171783
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116.118614	48.409683
117.07061	351.888245
119.048904	967.776428
121.064438	1301.463867
128.061417	55.901989
129.071091	120.256798
131.048813	57.179668
131.085327	140.712692
133.064713	3426.556641
135.04451	48.34547
135.081421	166.28006
144.056107	148.403198
145.064697	4745.013184
145.077911	31.781342
147.080765	513.963196
149.059357	1590.457886
159.0793	865.725586
161.059509	3607.152832
161.094864	69.698448
162.092209	178.409027
163.075333	533.972595
173.098541	122.199234
178.089447	54.708382
180.102859	61.903652
187.075226	538.545837
187.082825	116.339478
204.100845	334.35788
205.086472	732.61853
222.108582	91.076202
222.112656	119.309746
222.148499	126.488953
246.149033	122.167709
264.159729	241.137314
264.182892	27.100773
268.153564	98.701622
292.191711	368.396515
310.201721	2317.023926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213287
PEPMASS=365.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1118861-60-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21
INCHI=InChI=1S/C20H24N6O/c1-2-11-26-17-8-4-3-7-16(17)23-20(26)24-19(27)15-6-5-12-25(14-15)18-13-21-9-10-22-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,24,27)
INCHIAUX=VWWVDRUMIVMLNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213287
SCANS=1804
41.039085	51.639381
42.035404	46.590832
53.03904	190.062851
55.055492	150.026093
65.038795	102.886429
67.054779	417.453583
68.050888	64.858391
79.029366	184.336334
81.045151	178.317245
82.064301	143.289917
94.065269	353.760498
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106.040451	120.334435
107.059723	329.509369
108.055801	1866.636597
108.065842	62.426216
119.058968	69.117348
122.071976	490.988342
132.05455	32.280003
133.062515	100.80867
134.071686	2255.182861
134.086212	23.184069
145.074905	33.215431
146.071747	122.536613
160.050415	231.944153
162.102692	4933.554688
172.08699	115.006523
176.117676	1434.834839
188.118393	216.610657
190.097397	2735.717041
191.23735	10.659331
202.097778	202.848572
245.146729	36.971306
270.164398	56.918465
347.19989	47.594223
365.209137	100.684822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213288
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zabicipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)
INCHIAUX=OMGPCTGQLHHVDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213288
SCANS=1805
44.050205	921.286377
45.034321	663.691528
46.066006	60.729507
56.050133	3026.041748
73.064934	1184.534546
82.064728	161.217972
91.054314	7076.943359
91.06086	48.163815
91.065918	63.852032
97.360901	38.812984
102.054909	2221.455566
110.096649	2354.589111
110.108498	82.746567
115.054741	156.976242
117.069778	9518.701172
117.085327	56.252033
119.085403	58.67387
130.086487	3642.240234
134.096664	1808.594116
138.090988	150.746201
143.085571	69.522293
156.102036	2166.111084
160.112152	4612.387695
184.09317	51.035843
206.11853	203.400131
234.1409	12.15459
234.149338	13615.027344
234.162933	50.691837
343.202423	2753.376465
344.207733	41.754097
417.240051	567.943054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213289
PEPMASS=394.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-4191834 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
INCHIAUX=DVNQWYLVSNPCJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213289
SCANS=1806
41.029823	18.449476
44.01289	24.674627
54.034763	18.831367
55.054535	105.904213
57.031685	36.595692
83.049149	608.506104
91.054535	123.605896
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104.049072	50.251778
105.071205	35.245506
115.054916	159.34877
117.05793	157.41803
117.07058	190.210495
118.056168	31.154135
121.011726	119.041374
128.062668	276.152679
129.056778	68.727806
129.069809	1725.107178
129.084442	45.560516
130.065231	175.789276
130.078018	585.308777
131.049118	26.514946
131.059952	85.451347
131.071198	199.146866
135.026169	350.01358
141.071106	94.069832
142.078934	144.654083
143.07399	174.358444
144.067886	123.851685
144.097839	44.252563
145.065628	49.047722
145.075577	238.906647
147.026718	62.356789
148.021118	94.783066
149.04509	33.076466
155.059067	91.938316
156.066833	310.898621
157.078812	112.950607
158.083069	1218.848145
158.091461	15.312087
159.025513	33.809067
159.080917	130.391251
161.039337	125.646683
162.036957	263.833679
169.074463	46.713909
170.083588	885.808716
173.04213	162.403305
174.024597	168.0
175.031723	273.249054
189.048019	8848.643555
189.062332	51.409454
191.042206	48.490551
192.067017	68.792419
201.046844	80.41555
215.065445	41.990402
267.093292	70.770172
279.094238	262.718048
291.094696	1075.324951
293.095917	11.916992
303.094482	260.891846
305.111115	972.93335
306.109497	52.062763
307.129211	100.974731
318.114441	58.314095
319.12674	3697.656982
319.140106	86.02478
321.108124	80.623802
321.121246	21.418438
331.125916	500.539368
332.133514	43.62838
336.116882	44.982254
348.110809	80.006271
349.137329	3583.182129
349.158966	20.771538
350.132965	22.903183
351.133514	59.122601
362.12912	24.61038
376.143982	64.912552
376.153687	28.304718
377.135193	36.394421
394.159119	1268.645874
394.570496	10.083793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213290
PEPMASS=588.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213290
SCANS=1807
43.018955	33.76408
95.050285	24.855631
97.065216	16.758923
124.086914	16.450165
165.113007	15.615742
170.096542	41.733589
245.117569	22.489086
246.125992	25.029377
424.134094	29.513695
453.118805	20.393658
467.142029	32.750973
492.170166	27.202862
494.144775	13.310956
494.151245	40.143929
494.159058	39.763664
494.173798	17.624548
508.160217	156.167389
508.170807	348.161255
509.176636	3673.115967
509.224792	44.713573
510.169006	27.882528
511.164124	32.175751
511.175415	223.917953
588.161621	28.394466
792.822327	14.291489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213291
PEPMASS=365.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
INCHI=InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
INCHIAUX=PRKWVSHZYDOZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213291
SCANS=1808
91.054741	955.922913
105.070473	87.665642
123.04071	63.336906
131.048492	166.812668
182.974075	85.100563
200.985611	183.070953
214.983658	171.007614
228.982391	670.87854
258.991943	197.179688
286.98819	1108.653442
288.982727	199.470139
365.033997	120.619705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213292
PEPMASS=365.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyridaben [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1
INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213292
SCANS=1809
55.054737	854.602844
79.056076	94.418068
91.054497	2158.745361
93.070015	588.680786
104.968025	105.430237
105.069946	9293.46875
107.085838	2707.442627
117.069862	5324.203613
119.085625	10165.03418
131.085022	397.502045
132.093185	16709.630859
145.101196	466.169037
147.117142	44938.894531
147.132172	312.964691
309.0849	767.784973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213293
PEPMASS=399.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213293
SCANS=1810
22.728634	39.826145
38.015945	177.563583
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41.039333	1245.355225
42.034786	1711.960938
43.017452	116.0411
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51.022736	172.217056
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56.05019	3342.187988
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60.044727	110.210648
65.0392	2004.535156
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68.049812	1200.828125
69.069763	379.628601
70.065414	8377.834961
70.073776	143.611221
72.080536	1397.213745
72.085419	160.877808
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115.054108	109.876801
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116.106812	5453.859863
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124.063629	58.907322
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157.063644	211.494843
158.061203	596.116272
160.042068	480.813751
162.05481	4496.087402
162.09053	94.275963
163.075439	456.724304
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165.079193	154.152802
170.058487	42.545261
172.075226	1333.191895
174.053619	347.108887
180.103134	1437.978516
182.059311	691.361694
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186.054047	114.221657
188.070084	405.233002
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198.057175	159.474869
200.070343	4332.768555
202.0952	80.242577
204.06424	162.786896
204.070969	75.715553
210.092651	73.166473
217.094437	215.569901
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257.128204	138.051132
275.127899	79.197006
275.139771	1640.817749
399.191132	1599.500854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213294
PEPMASS=314.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecopipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DMJWENQHWZZWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213294
SCANS=1811
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151.051468	63.730614
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182.036194	313.951691
191.025269	173.063065
196.051788	762.158508
204.091248	523.380676
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219.080856	645.052063
219.116531	243.953995
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233.096268	1114.194092
241.041519	252.969757
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248.119934	4518.146484
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268.065735	652.111694
283.088684	1968.102051
285.086914	184.637314
314.130402	4098.179688
314.15564	27.976351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213295
PEPMASS=396.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sun-8399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
INCHIAUX=ITTHDTFPCPHJOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213295
SCANS=1812
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98.10453	91.078896
98.138245	14.828973
105.044136	98.26899
106.039833	369.985474
107.048897	1376.432861
107.060478	206.697998
119.059212	103.763184
120.019966	101.082939
120.055611	557.863098
121.028343	4497.802246
121.038521	171.046967
121.075653	78.864174
122.048813	22.488184
122.062508	104.214569
122.071045	42468.300781
122.085144	207.872482
122.096703	23.321894
122.523102	22.241539
122.778679	13.055983
123.044273	410.629456
123.083702	35.482006
123.095375	15.810555
131.059372	76.903976
132.056061	169.309174
133.028534	212.820877
133.063782	567.979919
135.043365	345.489624
136.087387	279.582001
146.07196	211.559464
148.087051	6938.604492
149.08432	168.059921
150.054932	1165.780762
150.102386	5656.397949
150.1203	16.091192
151.038559	919.177795
151.045609	23.235718
160.039597	513.004761
162.05545	1938.76123
162.091003	119.33725
165.110931	78.320312
176.120438	72.089447
178.049896	2146.414795
178.068817	15.773513
190.050354	1555.504883
202.089249	44.840237
219.160736	426.640686
232.096786	2192.820801
234.113724	26.574802
268.58075	15.059115
275.13913	4150.20166
301.156189	566.603149
353.160614	458.974548
367.163147	100.157936
394.188629	164.771622
396.203491	10666.375977
396.221863	78.134392
396.270233	31.872574
397.236053	21.003826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213297
PEPMASS=418.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213297
SCANS=1814
27.59325	23.818155
44.014645	66.772652
44.049923	57.642292
55.054924	1353.373413
56.05035	641.148926
69.034225	72.053398
70.06601	415.149292
72.081482	200.910492
77.03862	94.382355
84.081329	1210.079956
91.054443	345.328613
93.034447	92.468452
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96.081825	41.164436
98.059937	739.199585
98.096657	2837.983887
98.106842	128.557159
104.056496	51.514893
106.065025	73.792252
107.050163	104.725853
110.098793	139.358093
117.069252	86.977219
118.06498	1008.577942
119.073357	382.103424
120.044785	1890.729858
121.064598	233.775452
123.068748	76.294731
127.054131	6824.476562
127.064919	88.565407
129.069733	1036.632324
132.041794	74.891113
133.052521	113.798393
134.060699	281.978455
135.067749	407.504333
145.065125	2108.597412
147.103546	62.42355
148.076065	323.22113
150.091385	1995.966919
154.063751	81.113571
155.036713	67.171089
155.049072	40715.328125
155.061478	1490.475586
155.411316	53.08276
155.419144	11.116138
155.667542	31.355917
156.010483	34.269295
156.182144	17.998528
156.428528	17.077288
156.686554	14.228315
156.900101	17.98176
172.076675	218.542007
175.087677	116.2761
177.100464	14.806611
178.122437	79.277618
184.07196	56.830261
190.110199	818.040527
190.132233	43.486294
193.133072	1184.769287
210.127945	111.128273
226.122498	9061.036133
226.139465	61.331421
245.162674	245.801636
245.170715	47.690063
247.180878	5608.754883
255.150314	315.681
262.195862	37.639114
269.164307	480.870697
270.161774	41.779076
296.18811	39.8694
389.21283	209.398376
416.233734	103.475037
418.24939	10611.887695
418.274231	85.233162
418.292969	21.490782
420.157837	11.931064
420.239044	51.079201
420.249969	55.228004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213298
PEPMASS=478.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213298
SCANS=1815
55.029972	12.14456
70.041702	116.266685
82.040459	2832.779541
83.037735	30.84024
100.052864	106.751831
103.054001	37.582245
111.066521	5793.791992
120.079826	42.908352
127.054253	10.863415
130.06517	65.076401
131.071472	54.616711
142.066315	42.67791
144.080322	167.043121
152.058029	42.326881
160.077087	53.933949
161.083786	17.345659
180.058228	10.16621
189.084061	45.808582
201.050491	226.935135
211.054916	38.640961
221.057373	73.817886
229.048691	42.960125
231.057449	60.905502
231.062149	50.977592
249.0522	3645.380371
249.067719	47.371456
249.085831	12.616055
357.138611	132.149277
368.125336	106.292084
382.13797	106.868904
382.144958	67.041618
387.131287	48.66993
389.143951	74.261978
389.149719	116.129524
397.153839	53.596165
409.152802	15003.712891
409.169373	40.034466
409.177124	32.12006
409.187744	36.160973
409.872742	17.441359
410.184937	48.549133
410.193939	18.756021
411.005829	11.737807
411.934113	23.896084
412.672455	11.114223
478.178741	13.274354
478.186157	523.35022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213299
PEPMASS=377.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213299
SCANS=1816
41.041531	31.984903
55.054577	357.168304
67.054611	2058.932373
67.059296	147.012619
69.069504	280.311371
79.029472	1857.228638
79.055565	38.874069
80.06398	59.515854
81.044853	114.177208
86.096657	3093.86792
86.671097	12.721265
91.054222	116.739494
93.070107	494.684875
93.076187	54.28928
95.085571	12967.356445
95.096802	51.482048
95.777954	14.939369
97.039474	349.687714
106.039963	152.657135
107.024017	3208.134033
124.050735	5187.677246
124.063309	100.924591
125.034081	261.987457
132.103104	233.305908
136.049866	263.757263
218.129333	1950.133057
219.130417	29.605196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213300
PEPMASS=399.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213300
SCANS=1817
95.08551	47.387966
147.016586	98.643158
286.115814	973.373596
399.203766	153.125687
400.197418	22.946093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213301
PEPMASS=481.365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213301
SCANS=1818
39.02343	82.699959
41.03912	428.865601
45.034569	1810.156494
55.018677	111.724983
57.070435	462.115906
58.066189	190.667267
68.049637	154.066254
69.034187	453.193726
69.070244	147.802994
70.065735	531.880432
71.049011	286.272614
73.065094	2620.586182
73.072853	86.144363
74.096573	1164.285889
77.039299	173.939301
79.054428	460.848297
81.070023	333.655334
82.065422	91.395966
83.085915	68.219933
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86.060051	183.903503
91.054459	561.707153
93.069466	160.435898
94.041199	116.923088
95.086861	143.566879
96.079811	172.124878
98.059792	360.953705
98.096725	136.698654
100.076248	152.421448
101.060143	332.186615
103.053467	84.074448
105.069313	173.48317
107.050125	783.955505
107.085205	170.277145
109.064751	464.950775
110.096298	189.993256
112.076485	582.912048
113.060654	71.633339
114.127327	151.563507
115.052177	68.270256
117.07029	419.61496
119.049408	78.863747
119.08535	269.268066
121.064224	662.982422
121.101555	259.414337
122.035706	326.763062
123.0821	110.27932
124.075989	125.01252
124.113106	106.093094
126.090851	581.368286
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138.067001	351.315033
138.090515	133.079147
138.126663	152.044189
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179.106445	615.29126
180.138367	633.887817
186.066055	73.134071
187.076401	275.417755
189.091354	234.852875
194.154129	1206.961304
197.094147	114.737221
198.14711	66.578941
201.091614	131.445831
203.108337	207.443649
205.124023	158.116714
209.117493	6440.553711
209.129089	113.879852
211.111969	71.517281
215.106476	315.104736
217.122375	143.619492
223.133514	90.235794
227.108032	86.098923
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231.139099	134.571106
233.153961	125.856087
241.115204	107.152191
241.123505	161.577454
241.15889	116.440887
243.103546	127.27449
243.138428	353.683777
244.147705	158.253799
245.116516	152.993668
245.153717	320.323486
247.132401	107.097305
254.167389	93.108444
257.11911	133.309952
257.15332	243.007706
259.131714	120.603416
261.14679	106.410263
267.138336	128.937683
270.160828	101.024406
272.139526	86.704102
275.166779	115.57753
277.181824	187.25679
281.152557	143.759064
283.17218	160.444519
285.149719	216.915482
285.185059	683.859497
289.176941	102.483459
299.16507	122.621323
300.174042	65.255104
300.193298	170.184128
301.181	152.168167
305.211975	57.241005
313.180969	212.841064
313.215698	66.532166
315.19342	90.859581
317.170227	64.482231
317.174957	158.984848
317.209869	311.066467
318.209717	323.990234
319.192291	70.58876
323.202972	72.798805
330.208191	144.71788
331.190125	145.213974
334.237671	203.01442
341.206085	89.468094
341.213135	112.601547
345.239746	84.607452
355.229492	180.828522
358.237427	223.113205
359.217377	105.691628
373.236877	399.002014
390.265045	832.115356
391.247192	66.771965
408.274353	557.813721
445.342285	76.446426
446.327881	171.868973
463.351501	109.753586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213302
PEPMASS=503.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213302
SCANS=1819
99.042755	21.618275
164.104782	17.264929
194.115372	34.107674
412.246613	16.870193
430.247772	16.22595
430.256226	50.928806
431.288879	16.967743
485.334839	152.143356
485.340729	21.417675
486.318237	70.68708
486.331116	21.210974
503.34549	1555.609619
503.361664	12.216466
504.346344	122.669144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213303
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)
INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213303
SCANS=1820
78.035591	299.419128
78.042656	28.782787
91.053696	117.924423
106.029922	406.087708
115.054398	128.489868
117.071136	144.137802
142.065643	104.643051
143.071594	86.756622
144.080963	1149.49353
144.09494	143.057785
172.076538	338.0625
220.113083	70.577866
247.123444	22706.373047
247.248215	24.836699
248.137085	110.010849
248.142715	66.197632
275.118164	14569.966797
275.19101	32.009895
275.608551	11.20937
275.995087	22.142918
276.27121	25.294165
291.137756	47.962578
379.158203	86.097458
380.138611	109.793991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213304
PEPMASS=352.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meloxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
INCHI=InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213304
SCANS=1821
42.034645	52.859772
44.051304	53.429024
44.980404	384.505432
46.976002	26.283541
56.050865	53.39201
58.030937	45.987862
65.039307	41.955841
70.995888	15.462967
73.010704	2656.179688
73.017914	60.927647
75.005363	37.183636
77.036102	35.063976
82.053566	23.253321
86.006668	36.202534
88.021797	586.984192
91.055351	27.785776
97.01033	48.89624
104.024208	20.676273
105.034904	81.930733
107.086472	30.023623
109.010574	229.1651
113.015129	117.30864
114.000725	185.175888
115.032463	13429.457031
115.041733	61.714394
115.046265	106.510635
116.029625	80.855484
117.027435	297.657013
121.100189	18.895107
125.002281	19.433144
125.006844	33.363216
127.032646	37.227612
137.006241	132.869186
141.011749	4383.259766
141.024826	34.236034
142.047073	16.314737
153.000717	311.275208
164.017487	113.934959
168.994781	49.926136
176.999832	40.482613
184.05336	54.769909
194.026337	45.184067
210.018036	26.272629
210.023758	69.004623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213305
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110545-79-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2
INCHI=InChI=1S/C18H15ClN2O/c19-12-5-3-6-13(11-12)21-16-9-2-1-7-14(16)17(22)15-8-4-10-20-18(15)21/h3-6,8,10-11H,1-2,7,9H2
INCHIAUX=SLPWZBSWUHLVRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213305
SCANS=1822
43.018402	76.839455
51.022343	20.239979
55.054874	23.866095
65.038849	58.458458
67.054672	59.954716
75.025261	67.045982
77.039383	101.562988
78.03521	81.686066
79.053978	151.482834
79.064781	19.916849
81.068779	30.413919
91.056	83.408127
104.048241	49.270065
105.03318	51.878807
105.04351	75.057442
106.029236	71.952042
110.999382	165.364487
118.06675	44.755501
125.01387	31.383829
127.053696	29.837652
129.065201	29.84939
130.06517	18.331039
131.071274	17.407776
144.065567	44.233555
144.079666	91.108009
156.082855	13.291276
171.055145	48.764439
171.092255	34.030392
184.063354	171.296768
196.060165	30.746557
197.072586	39.966759
199.08786	443.571136
201.103058	155.445343
205.076416	21.030437
219.091599	54.512035
240.042419	24.071558
247.088882	81.702461
255.068649	45.026443
283.061462	156.297043
295.065735	89.559464
309.077362	455.873871
309.083221	91.660675
311.09491	14482.010742
311.119629	55.961388
312.088165	58.816875
312.113159	154.894684
313.019043	16.146784
313.083923	42.703304
313.10379	71.565186
313.185852	12.375792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213307
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83910-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC
INCHI=InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
INCHIAUX=ALBKMJDFBZVHAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213307
SCANS=1824
59.05238	21.596582
91.054375	1423.214355
154.066696	81.254585
155.057114	67.766151
156.069885	57.609825
168.067963	751.638489
169.065918	62.085072
170.083588	44.30806
170.090683	52.184353
181.07547	41.145737
182.083496	127.615837
196.063538	411.166962
198.078842	149.6203
212.057571	592.325745
226.073715	1064.35376
226.083099	101.230911
239.044662	638.159119
240.053558	2077.811768
241.049301	19.20059
254.068588	7854.859375
254.088211	34.381451
254.882309	17.476942
256.091553	18.862013
259.12146	83.336708
268.084412	153.589172
275.117767	107.318825
285.101044	590.118835
285.1091	28.633083
287.118561	513.580933
303.114868	145.743774
313.09787	38.0098
331.108154	2210.760254
331.122498	39.448177
345.123535	3833.053467
345.134857	160.393173
345.147949	42.338257
346.137268	31.556606
359.144257	113.545853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213308
PEPMASS=529.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213308
SCANS=1825
81.071655	34.590126
239.082809	33.610611
257.089996	2211.072021
295.128632	82.872154
295.137085	24.842398
502.240143	25.503153
529.231201	1042.419067
529.236206	52.055691
531.22876	23.790958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213309
PEPMASS=507.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213309
SCANS=1826
41.03841	30.282888
46.066895	17.902
55.055626	33.240833
56.05003	144.899765
65.038071	15.647235
67.055099	64.099312
69.068642	42.218658
79.054276	152.884201
81.069855	671.839355
83.085617	42.080635
91.054062	993.361084
91.066071	27.932631
93.069435	69.982132
94.972893	17.814495
95.085472	1428.993286
95.094955	67.329811
97.064522	45.361591
99.08181	57.216942
105.069923	208.008545
117.070045	3344.025635
117.082977	31.49748
118.064751	1211.136353
121.10099	286.288727
121.106689	51.372398
123.08107	130.263809
129.070007	195.18277
130.064713	459.967743
131.072754	974.748291
131.085281	420.986877
141.069763	58.983479
143.085892	146.857742
144.081024	1625.630981
146.094925	92.589355
147.080139	16.085651
157.099716	26.658354
159.081955	41.042465
161.106155	113.857147
162.092316	332.650299
164.070923	370.009766
168.087585	49.321072
172.078079	37.634663
190.086349	5095.924805
190.103317	31.823092
199.147751	238.539505
209.133453	148.525192
217.096329	107.232025
219.084122	49.743481
227.143051	1022.509399
235.107544	2235.439453
235.128189	29.095118
245.094971	70.693893
245.154831	84.167
397.228943	32.140202
415.23941	372.015106
443.23175	135.480377
461.243866	294.266052
471.220795	92.735397
471.233429	113.829292
489.235291	86.946556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213310
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=465528-01-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)
INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213310
SCANS=1827
43.018303	58.149807
67.054855	222.885376
69.033943	66.853874
69.070259	35.636063
71.051262	106.082146
79.054642	930.726685
81.033936	60.021641
81.070366	1028.066895
84.045464	31.260063
86.060226	54.613262
91.054909	111.574249
93.069687	1013.860413
95.084747	186.56163
99.068672	76.649231
105.068878	281.922424
107.048615	52.643906
107.08609	42.557751
119.087112	26.444799
121.101631	1148.713379
121.108749	78.703011
123.116661	181.045074
125.01506	1704.772949
127.012383	259.517456
131.084946	66.409332
137.096085	36.67543
149.096252	1615.358521
149.102112	33.915764
151.031937	91.856277
153.046082	72.039131
153.125046	53.868675
166.122665	232.276093
167.106506	224.905624
170.073303	399.140503
172.07312	32.492447
181.118118	57.7435
181.122421	260.385529
194.117081	273.626862
199.13385	56.956532
318.162598	1575.098511
346.157593	1690.1875
346.173218	19.621851
347.164062	55.936844
350.18924	91.197029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213313
PEPMASS=516.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213313
SCANS=1830
20.880934	11.0
34.870987	11.0
70.03611	113.0
78.188805	11.0
85.063622	81.0
107.084366	87.0
110.09903	11.0
112.738243	11.0
124.084885	84.0
124.328186	11.0
125.059525	109.0
151.120117	105.0
159.116043	57.0
168.773819	11.0
177.887741	11.0
191.520767	11.0
217.406372	11.0
221.136765	11.0
265.144531	134.0
271.64917	95.0
306.38739	11.0
320.478485	11.0
391.048859	1796.487793
393.048431	428.0
417.017944	116.811729
417.030304	314.188263
419.013885	84.0
419.029968	59.0
434.823578	11.0
458.804382	12.0
510.625732	11.0
516.145142	89.0
517.359009	82.0
536.163879	11.0
890.377991	11.0
977.004883	11.0
998.76355	11.0
1047.264526	11.0
1078.393433	11.0
1079.610962	11.0
1127.522949	11.0
1153.447266	11.0
1275.97229	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213314
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213314
SCANS=1831
55.055069	562.049133
77.039062	653.238098
83.086372	1124.793335
91.055054	444.891693
103.053963	1691.444458
105.070168	901.682312
107.05014	297.097412
110.999008	117.300407
119.049423	1005.364441
120.077835	136.646347
121.065491	383.442902
125.984558	145.599457
129.011658	100.250793
131.060593	517.210693
134.037369	374.240814
134.095627	288.76059
138.022797	103.101044
139.007599	181.356842
167.016708	732.390076
167.998032	83.350479
169.004837	22050.203125
171.002213	3101.097412
186.031799	86.200729
189.122849	89.000458
198.030975	345.454559
245.073944	137.049164
252.103256	87.348663
259.052277	1340.978149
261.049927	265.549377
288.079132	2063.554443
290.082672	361.390564
304.072571	4269.808594
304.096588	165.497055
369.067291	2380.389404
370.052673	235.905853
371.063477	690.688416
395.041229	307.152924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213315
PEPMASS=456.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cadisegliatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1
INCHI=InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
INCHIAUX=HPGJSAAUJGAMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213315
SCANS=1832
39.023766	245.925888
41.040337	227.390274
43.055061	340.717468
53.040005	398.462616
55.05505	3129.02832
62.02459	426.148224
74.023926	131.374512
77.039055	241.025757
79.054802	4439.472168
81.070175	57801.28125
81.081375	750.187927
81.330666	57.243099
81.336266	68.041527
81.626434	18.773718
81.980606	41.045467
83.085342	3680.781006
86.007301	128.720367
98.096649	1025.77002
100.112106	140.469376
119.087105	89.176872
124.075562	940.368835
131.981674	724.264099
141.128479	285.270691
142.086807	2362.679443
158.153885	258.115631
180.176208	301.063782
184.132767	303.316895
190.993912	2059.688232
216.974594	1258.375244
224.164627	194.522736
224.181854	30.22234
240.231979	2930.931152
266.212189	128.390274
1006.161011	53.888306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213316
PEPMASS=478.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lacidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
INCHIAUX=GKQPCPXONLDCMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213316
SCANS=1833
230.096756	141.252289
268.133881	140.754044
274.082703	134.341339
289.087067	98.822601
290.114471	769.350708
291.102173	172.169235
304.126953	154.045197
332.126892	2841.747314
422.157074	7406.811035
423.179199	69.360161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213317
PEPMASS=391.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-GPI-562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(=O)NC(CCCCNC(=O)c1ccc(C(=N)N)cc1)CC(=O)O
INCHI=InChI=1S/C20H30N4O4/c1-13(2)11-17(25)24-16(12-18(26)27)5-3-4-10-23-20(28)15-8-6-14(7-9-15)19(21)22/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,21,22)(H,23,28)(H,24,25)(H,26,27)
INCHIAUX=OPSRUAAFZJIVQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213317
SCANS=1834
41.037113	90.662872
57.068501	1108.897461
79.053932	229.546799
81.069061	450.176361
84.080269	528.144104
102.033707	474.688416
105.031212	98.886696
108.080292	280.606506
109.065544	445.356537
119.059654	2930.945557
126.092392	165.654251
130.02771	1789.795654
134.083664	273.685638
147.054855	7626.425781
147.090881	115.379616
164.08252	86.886696
165.064713	363.27771
213.102188	1372.09021
227.120346	156.362686
230.128418	1128.595459
237.104584	75.504303
246.159317	1254.505371
255.112762	176.49292
272.140717	492.682434
290.150635	2287.618896
291.16684	112.733681
307.17691	2593.171387
391.234314	383.73645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213318
PEPMASS=563.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213318
SCANS=1835
55.052841	52.216496
98.09568	2792.873779
101.056206	41.581772
126.107498	69.410828
126.127327	16920.591797
126.137108	87.85376
126.141777	15.41408
126.227608	11.670233
127.137672	81.679359
349.159851	42.114491
386.253021	25.215467
563.334961	128.190094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213319
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213319
SCANS=1836
39.021446	913.387512
41.037106	1951.666138
42.032036	1515.279907
43.052532	435.893707
44.048035	627.437256
55.016621	258.330505
55.052757	506.66861
56.047863	2424.233887
58.06395	3745.551758
65.037292	960.624146
67.053017	312.969666
68.027832	102.315216
68.047859	1300.235596
70.063789	7286.957031
70.073013	112.278328
72.079582	1251.346191
74.05838	1330.076416
77.037453	3411.840088
79.053017	1303.909424
81.068535	459.685028
82.064018	364.402313
84.079903	4541.330078
86.059212	2519.249023
89.03788	104.371758
93.032684	4063.191895
95.048035	5959.496094
96.080276	639.191711
98.095604	14130.010742
100.075317	1253.885498
102.090836	2324.603516
105.032608	512.480713
105.069191	1329.661499
107.047935	1712.490112
107.087578	214.074005
109.027351	1309.644287
109.038078	62.836933
109.062729	263.710999
111.043602	125.217422
112.077049	176.95874
114.090714	7686.002441
115.054222	10.526086
116.048462	432.993683
116.106201	4521.623535
117.069443	296.080566
121.026794	672.197998
121.064438	412.247986
123.043877	5740.45166
128.048737	488.78064
128.059891	82.313034
129.069427	588.020508
131.046768	346.166718
132.043808	746.111389
133.028046	1297.031006
133.065048	604.57196
134.059387	280.86969
135.081055	291.432343
137.059662	816.071838
144.044052	349.117432
146.058929	566.320435
149.059418	251.502304
150.091721	357.35672
154.063538	319.464447
157.06485	265.480469
159.04538	94.265228
160.039215	358.500122
162.054855	3336.332275
164.08342	1514.600342
170.062469	80.684784
172.075455	941.884888
174.055252	322.595734
180.102478	1288.204834
188.07077	287.180542
194.118896	1266.316406
198.054214	107.106529
200.070435	3429.446533
208.131409	300.710999
218.081467	3179.522705
220.131943	408.532623
222.149246	3546.898682
222.16481	85.528267
223.120972	37.213055
235.106812	278.234894
237.133011	88.0
238.143967	3742.719971
254.138184	237.656631
257.127808	210.49794
275.140259	1595.717529
399.19281	1460.879272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213320
PEPMASS=314.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecopipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21
INCHI=InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3
INCHIAUX=DMJWENQHWZZWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213320
SCANS=1837
39.02116	60.328293
44.047905	3608.654053
44.053043	130.46199
51.02177	96.507645
55.01672	58.780968
58.063473	46.665806
65.03688	478.22583
77.037811	1259.542969
79.053055	781.324707
91.036972	53.557072
91.053169	8007.582031
91.064201	21.029671
95.048729	54.996449
102.046722	236.274521
103.053291	2709.128418
103.06427	125.947357
105.034157	150.385406
105.069534	4206.039551
107.048553	69.999756
112.074203	80.469612
115.053474	5004.540527
117.030678	76.786934
117.069305	22183.783203
117.083229	38.549557
119.047043	251.99823
119.053528	91.35775
120.055321	610.440002
125.013588	64.247643
127.030556	292.573395
127.054161	201.294891
128.054688	70.540871
128.061813	1104.570923
129.069199	2776.613525
131.049042	2873.336426
131.085617	792.130676
132.056671	10238.871094
132.070038	37.082294
132.07634	20.879265
133.077911	39.246414
137.015305	209.107803
139.030548	422.703064
141.009796	4798.998535
141.026505	134.817261
141.069824	1003.639954
143.007187	442.929443
143.085831	357.863983
144.056763	270.539459
153.069748	265.129547
155.02597	4490.508789
155.049805	25.307276
155.085052	1508.426758
155.100464	18.463179
155.118073	51.876511
157.022659	450.065918
157.03923	32.063755
165.068893	139.753036
167.025864	12367.838867
167.041412	42.87458
169.023331	894.049805
169.041794	84.834824
169.058456	38.592339
169.065201	144.944534
170.072098	277.163788
176.117828	98.756622
178.078522	67.381729
179.025467	434.273621
181.028061	108.27478
182.030151	65.76944
182.03949	119.699371
191.025787	383.240936
193.191116	10.326866
194.030045	45.92625
196.052414	987.813416
198.068771	56.643082
203.085922	257.526733
204.092163	274.799316
205.043137	458.77417
206.10788	72.026711
215.085007	262.271301
217.10173	96.725342
218.070526	128.069473
219.079117	514.922119
219.116409	238.547394
220.087357	598.901794
221.095673	78.232704
228.034348	178.346344
228.093597	92.905975
229.099884	81.831345
232.088165	433.035553
233.096268	1098.199829
241.042648	381.028931
246.105408	325.096649
247.110962	1583.498535
248.11911	4951.571289
250.154907	34.133621
251.060349	25.761753
254.050507	184.610458
254.054855	59.526653
255.05748	348.924408
268.065613	429.308228
283.088715	2623.050537
283.117889	49.562309
284.097595	64.334267
314.131287	3953.501465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213321
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cocaethylene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3
INCHIAUX=NMPOSNRHZIWLLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213321
SCANS=1838
39.021492	51.0
41.036617	62.0
42.031631	191.0
42.040798	99.0
44.047878	336.0
45.029144	78.0
45.610691	11.0
50.786167	115.0
55.052616	439.93042
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65.037331	307.0
67.040154	192.0
67.045296	117.0
67.053314	757.0
68.676826	33.0
69.032623	125.0
77.037766	1818.0
77.042595	236.0
77.050041	27.0
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81.069801	228.0
82.063919	9804.0
82.070427	86.0
82.15155	22.0
82.30822	42.0
82.744827	20.0
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82.783401	11.0
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83.03511	35.0
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83.078049	25.0
83.133888	52.0
83.222702	30.0
83.390427	15.0
83.947853	14.0
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87.043961	103.0
91.053276	3598.006836
91.06002	168.848145
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92.049232	212.0
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93.041924	90.0
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94.064011	1473.0
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95.046341	98.0
95.052467	68.0
95.084625	106.0
96.079506	642.0
96.789146	11.0
96.903519	12.0
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98.094574	90.0
105.033234	1782.0
105.045677	85.0
105.076263	81.0
105.774544	11.0
107.072098	372.0
108.079956	148.020111
111.042236	213.0
112.367836	77.0
118.038391	112.0
118.045212	102.0
118.063988	146.0
119.04599	138.0
119.085625	233.0
121.086678	98.0
122.096199	535.0
122.899483	37.0
124.109085	96.0
134.059128	118.0
137.067261	106.0
140.06958	456.0
141.613083	87.0
150.090347	436.0
165.091248	257.0
168.101852	1065.0
170.475906	38.0
178.12146	156.0
196.133347	6367.743652
196.147934	67.0
198.811905	40.0
223.558655	11.0
307.383392	11.0
318.169769	292.0
319.450195	11.0
379.649414	11.0
844.199707	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213322
PEPMASS=396.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sun-8399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COc2ccccc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H25N5O3/c27-19-16-29-18-7-2-1-6-17(18)20(28)26(19)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h1-2,5-9H,3-4,10-16H2
INCHIAUX=ITTHDTFPCPHJOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213322
SCANS=1839
40.683361	51.780758
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42.032455	1984.269165
42.039936	86.683357
44.046928	309.618988
53.037186	280.069977
55.029991	88.95359
55.05267	1784.499023
56.048054	2835.736084
68.047905	501.977356
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78.032822	762.287781
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80.048164	3501.946777
81.043663	1182.75
82.06411	165.871048
84.079933	1807.997559
92.023621	38.037834
93.031319	90.562485
94.038422	131.335648
95.048042	196.57576
95.05983	4101.884766
95.071175	144.748734
96.043755	160.399612
96.055008	860.809326
96.079742	423.714813
97.039345	504.636475
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98.095695	10462.665039
98.107674	61.674995
104.049599	124.25708
105.044327	301.020233
106.039215	804.285034
107.048233	1876.942871
107.058548	230.430298
119.059853	206.484497
120.055168	816.111145
121.027611	6369.501953
121.035561	267.886475
121.042931	39.486233
121.076309	132.190063
121.649155	76.850334
122.057266	105.742249
122.070747	55681.308594
122.084114	295.815948
122.391586	44.785789
122.398537	32.366329
122.624527	16.954935
123.007889	33.613697
123.042435	80.917969
123.520935	20.40436
123.763008	29.128355
124.085526	81.184937
131.06012	294.4888
132.043152	198.191406
132.054428	145.032913
133.030136	154.692368
133.062668	757.583008
134.060898	105.872604
135.043869	405.458496
136.085571	130.708054
146.072952	127.571442
147.066116	82.306557
148.086884	8749.987305
148.10173	82.380569
149.084747	69.42247
150.054932	1566.377808
150.102539	6652.574707
150.112076	49.843113
151.038361	644.832397
160.040161	360.940765
162.055374	2533.496094
162.090576	378.690674
165.112579	164.457001
177.113754	87.671471
178.050385	2567.71875
190.050262	2354.872314
202.088348	87.088074
204.102036	239.95433
219.160736	492.521637
232.097305	3031.516357
275.13913	4823.811035
275.16275	72.702179
301.155518	625.257812
353.149719	113.994354
353.160065	604.780029
396.203247	13621.103516
396.237976	75.570694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213323
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1ccccc1OCC(O)CNC(C)C
INCHI=InChI=1S/C17H27NO4/c1-4-21-17(20)10-9-14-7-5-6-8-16(14)22-12-15(19)11-18-13(2)3/h5-8,13,15,18-19H,4,9-12H2,1-3H3
INCHIAUX=DMLSVZSUDBKLED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213323
SCANS=1840
39.02161	242.050842
41.036964	638.166809
43.016541	24.096697
43.052971	911.997009
45.031834	157.279587
49.425365	60.988808
55.015553	242.710403
56.047935	9697.210938
56.055908	78.357269
57.032158	513.938538
58.063656	938.721008
59.048176	94.991615
70.062958	188.473328
72.043152	207.698074
72.079582	3103.342041
73.062347	56.991955
74.058586	4618.126465
74.066933	134.379623
77.036797	267.418335
79.052803	314.200714
85.062843	158.354492
91.052666	1137.340454
93.069336	267.554657
95.048347	94.027863
98.095505	2953.494629
100.112343	414.17746
103.052391	428.468384
103.06852	36.147831
105.068611	750.472046
107.048386	2574.523193
108.059799	62.818676
114.091621	130.604431
115.053055	421.42511
116.106438	4665.029297
117.070518	174.988495
118.355469	13.355218
119.048424	756.860107
121.064041	771.42981
123.063789	18.901875
133.064346	2712.23877
135.079376	277.215302
145.06427	3112.317627
147.081299	444.217377
149.059204	1687.446167
149.063904	29.720272
159.080704	614.371948
161.059189	3169.515869
163.074051	617.07135
173.09848	71.318382
180.101273	92.645561
187.074539	434.343445
187.08223	38.352962
204.101227	368.837616
205.085205	482.668152
222.11084	80.225075
222.149185	83.490646
233.125885	17.923597
246.150711	78.158508
264.157349	429.123077
268.152374	119.056503
292.190948	305.167206
310.201538	1755.751099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213324
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zabicipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C2CCC(CC2)C1C(=O)O
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)19(14-9-16-7-5-4-6-8-16)24-15(2)21(26)25-18-12-10-17(11-13-18)20(25)22(27)28/h4-8,15,17-20,24H,3,9-14H2,1-2H3,(H,27,28)
INCHIAUX=OMGPCTGQLHHVDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213324
SCANS=1841
42.03289	46.421898
44.047886	1022.929382
45.031921	562.883789
45.04295	26.802834
56.047928	2976.084961
56.056511	63.477245
65.037384	48.478069
73.063461	750.112732
73.06884	35.429218
74.024254	57.864708
82.063805	163.605209
83.049423	29.72509
84.081558	12.75346
91.053177	7588.648926
91.060364	35.324333
91.068092	24.406765
102.054161	1689.944336
102.097321	13.796225
105.068443	186.192612
110.095978	2056.544922
110.103165	71.923485
115.052834	97.791878
116.106758	23.558031
117.069374	9347.299805
117.078423	53.180088
117.083382	60.705326
123.08049	28.025919
130.067017	18.25979
130.085876	3638.995605
134.096115	2127.203369
138.090775	133.206818
143.085861	68.501862
144.082535	118.927017
154.084778	70.229675
156.101913	2520.79541
156.114227	75.793983
156.168671	23.885115
160.102341	27.850229
160.111862	4269.510742
160.121628	55.601383
162.127228	28.239594
182.118637	42.413181
184.096527	39.432373
188.104965	36.402657
206.119049	261.944092
210.110214	18.925114
234.148865	12196.291992
234.919022	22.6973
235.143265	80.908615
235.170166	35.207653
235.179352	14.418984
297.196838	32.663544
343.201721	2944.109131
344.194366	14.11084
417.238159	346.19989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213325
PEPMASS=588.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213325
SCANS=1842
95.048187	27.894373
170.097885	47.464336
245.121902	173.792953
345.145447	11.085353
347.13092	17.412622
354.161224	46.168983
362.137421	24.292517
403.166809	28.170609
422.120575	32.218117
422.126343	48.656334
438.116791	32.541916
445.217682	51.493549
451.151733	10.169413
452.114319	15.422416
452.128571	93.129601
452.137726	53.164589
458.123474	17.027548
465.168671	26.844366
467.142731	62.935787
468.144043	122.351921
481.128815	28.142841
481.146973	53.619308
492.176208	55.527958
494.152344	605.014282
495.157257	18.220556
495.161591	64.658073
508.169464	1976.051392
508.196533	28.791822
508.203491	28.873156
509.084229	20.474586
509.115997	34.536972
509.176971	15318.160156
509.203979	122.063576
509.216522	16.732641
509.237854	10.931561
509.678253	13.549554
510.707733	13.076137
511.174805	522.066772
511.230347	10.607784
511.381531	14.296615
511.452576	18.308346
512.168945	29.201532
512.513428	21.487528
512.651794	13.806498
588.168945	142.91069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213326
PEPMASS=365.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2ccccc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
INCHI=InChI=1S/C18H14Cl2O4/c1-18(11-5-3-2-4-6-11)8-10-7-12(24-9-13(21)22)15(19)16(20)14(10)17(18)23/h2-7H,8-9H2,1H3,(H,21,22)
INCHIAUX=PRKWVSHZYDOZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213326
SCANS=1843
43.0159	134.145462
65.039474	192.046509
79.053482	106.954521
91.053207	1682.105103
105.033897	181.727692
131.049652	290.108612
137.015091	220.733795
150.021652	84.01709
165.009674	43.613609
166.017242	366.304932
182.977112	58.543091
199.97847	80.550919
200.98584	513.033142
202.987106	81.909508
212.983109	63.85936
212.99086	167.564987
228.981003	1055.468994
230.979691	234.338409
240.982285	112.085655
242.979523	129.765869
253.044128	65.661613
258.991486	692.417419
286.987701	1310.615356
307.031036	68.713821
335.997803	78.825516
365.032715	294.29895
365.193329	63.959148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213327
PEPMASS=365.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyridaben [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CSc2c(Cl)c(=O)n(C(C)(C)C)nc2)cc1
INCHI=InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
INCHIAUX=DWFZBUWUXWZWKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213327
SCANS=1844
36.04631	43.625168
39.022099	88.37365
41.036877	273.042297
55.052998	788.079651
57.068485	210.577423
67.053345	170.437759
69.068153	275.737244
77.036255	180.935898
79.053421	655.722229
79.788895	20.024189
81.069626	202.568329
91.053253	2471.602539
91.060379	218.319489
93.069214	870.98291
95.083458	114.73156
103.053291	80.146309
104.061974	478.69165
104.070595	103.495773
105.06916	11546.272461
107.084534	2480.072998
116.061539	105.975815
117.069489	6041.650391
119.084976	15300.011719
119.098007	351.018097
120.11348	21.698917
121.099854	64.056831
131.084457	367.991302
132.024719	88.553787
132.093018	21888.091797
132.1073	266.344543
145.102264	469.928619
147.105255	155.050751
147.116608	66385.875
147.130173	384.805054
147.468277	52.016914
147.475906	49.423206
147.977524	18.707375
148.095367	53.056835
148.129669	54.203148
148.607224	13.089479
148.837067	23.740021
309.083282	1126.925293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213328
PEPMASS=496.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GVM730CHWW [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1
INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3
INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213328
SCANS=1845
26.622156	21.0
31.505301	11.0
45.955021	11.0
52.015816	11.0
55.507111	11.0
70.063461	217.0
96.940636	11.0
114.062401	40.0
114.090767	969.0
114.102661	84.0
114.141251	38.0
189.652039	11.0
220.292404	11.0
223.558655	11.0
256.193848	11.0
274.093262	11.0
302.195648	11.0
366.676605	11.0
379.294495	11.0
496.20697	772.730896
498.399658	13.0
579.689148	11.0
590.722778	12.0
625.971802	11.0
705.462891	11.0
868.199646	11.0
1132.464478	11.0
1246.7948	11.0
1249.414307	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213329
PEPMASS=474.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GVM730CHWW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn(Cc3cc(-c4ncc(OCCN5CCOCC5)cn4)ccc3)c(=O)cc2)cn1
INCHI=InChI=1S/C25H27N7O3/c1-30-18-21(14-28-30)23-5-6-24(33)32(29-23)17-19-3-2-4-20(13-19)25-26-15-22(16-27-25)35-12-9-31-7-10-34-11-8-31/h2-6,13-16,18H,7-12,17H2,1H3
INCHIAUX=CIUKPBWULKEZMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213329
SCANS=1846
42.032887	1061.55481
43.05196	95.40406
57.056225	251.896118
68.048294	499.895844
70.063705	9757.125977
70.069244	120.814888
72.042793	89.824005
84.079933	3171.458252
86.095207	1575.311279
96.080238	317.785461
100.075401	1639.470093
112.074966	870.650024
114.077583	397.02002
114.09095	144281.703125
114.103828	3175.77417
114.179848	12.404061
114.401375	341.959106
114.408058	330.925262
114.660362	41.568863
114.742096	35.781048
114.945755	38.841969
114.976738	18.952618
115.169479	12.979693
115.204544	27.82843
115.236244	29.158033
166.086151	111.020309
185.069534	159.329605
298.154266	142.060913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213330
PEPMASS=367.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-240455 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)N(CCO)c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H,14,18)(H,15,19)
INCHIAUX=BGJHUMNCODFLCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213330
SCANS=1847
38.897964	11.0
40.389214	11.0
77.635712	11.0
81.006737	122.0
118.086174	17.0
139.004608	941.072266
144.057022	105.0
147.974152	162.0
158.769653	11.0
167.025864	148.0
168.007706	124.0
172.995178	74.0
173.97937	219.0
176.996735	119.0
201.971909	270.0
202.056061	109.0
206.015701	108.0
209.074814	102.0
215.000015	946.06543
216.996979	208.0
224.019165	79.0
229.963669	1706.0
231.962784	157.0
233.42482	11.0
236.019974	120.0
242.994492	154.0
243.972336	42.0
243.979691	74.0
244.954605	27.0
257.984253	831.516602
259.979462	386.0
269.978241	611.05835
270.991486	2460.826904
271.010315	85.0
271.28186	31.0
271.986389	199.091278
272.618317	12.0
273.500732	27.0
278.235352	56.0
322.951843	11.0
334.248535	11.0
445.532776	11.0
479.879059	11.0
560.712341	11.0
579.991699	11.0
808.013428	11.0
1015.829529	11.0
1044.749268	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213331
PEPMASS=389.969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-240455 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)N(CCO)c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C11H11Cl2N3O5S/c1-22(20,21)16(2-3-17)9-7(13)5(12)4-6-8(9)15-11(19)10(18)14-6/h4,17H,2-3H2,1H3,(H,14,18)(H,15,19)
INCHIAUX=BGJHUMNCODFLCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213331
SCANS=1848
253.946365	44.750259
312.980164	33.68454
390.977966	35.776463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213332
PEPMASS=365.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1118861-60-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(NC(=O)C2CCCN(c3nccnc3)C2)nc2ccccc21
INCHI=InChI=1S/C20H24N6O/c1-2-11-26-17-8-4-3-7-16(17)23-20(26)24-19(27)15-6-5-12-25(14-15)18-13-21-9-10-22-18/h3-4,7-10,13,15H,2,5-6,11-12,14H2,1H3,(H,23,24,27)
INCHIAUX=VWWVDRUMIVMLNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213332
SCANS=1849
39.022808	75.356522
41.038002	51.513039
52.016281	53.001488
53.037216	178.841248
55.052536	232.983398
65.037544	115.55545
67.052948	734.543152
77.038208	106.725235
79.027847	517.605347
79.030945	25.18313
81.043938	81.601303
82.064735	58.387714
83.071854	134.960815
94.063522	397.07547
96.053978	80.901978
97.038132	310.932526
105.044731	50.873947
106.040237	113.53997
107.060013	288.867462
108.054771	2003.999146
117.04335	107.389374
120.055031	326.815796
121.075798	44.98254
122.070091	682.660461
133.062851	190.317856
134.07077	3347.907959
146.071838	313.52121
160.050064	301.791595
162.092484	78.614349
162.102097	5687.5625
162.115936	88.999969
170.409073	17.20373
171.08046	38.547291
172.087234	176.171509
176.118179	3349.780762
177.114853	57.902359
188.118454	406.788879
190.09761	4580.941406
202.097641	385.035187
270.158661	293.809509
347.19455	61.2271
365.212006	101.113594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213333
PEPMASS=418.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213333
SCANS=1850
42.032909	87.651649
44.04752	66.081383
55.052811	992.621155
56.047661	297.141663
69.069054	197.552917
70.063995	350.837433
72.080482	222.08876
77.037209	276.656769
84.079597	1182.813477
91.053986	268.141693
92.048294	65.82019
93.057076	82.194557
96.079712	245.823074
98.059242	364.458679
98.095474	3251.810303
98.103477	206.01828
98.110901	62.345039
105.055923	56.655819
107.049149	243.227661
116.106186	69.928207
117.068375	78.018211
118.064499	1141.603394
120.043686	1917.682983
127.05378	7156.827637
127.070686	89.428535
129.069824	1507.965576
132.080658	84.623573
133.051758	138.062637
134.06105	403.253784
145.063965	1698.755005
150.091232	2062.144287
154.063828	47.898567
155.007095	54.638298
155.048935	38649.820312
155.060684	1921.204102
155.438812	15.35152
155.835327	11.181557
156.308716	44.8923
164.106812	108.28064
165.992996	32.436802
172.076157	332.484283
175.086304	140.841599
176.107712	89.378464
184.075699	62.24461
189.104416	81.865135
190.11087	576.726624
193.134232	1204.765015
226.122696	8614.235352
245.164932	108.526817
247.180527	5098.074707
247.191269	90.493301
248.167389	44.956116
249.499695	14.976786
249.889633	14.241929
250.115326	27.160246
255.148605	422.939056
269.16449	495.787384
416.232727	195.03653
418.248566	9526.195312
418.300415	25.93556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213335
PEPMASS=478.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213335
SCANS=1852
42.031631	58.805218
52.050148	43.732635
55.028008	366.889099
70.039948	86.836067
79.016609	31.506985
82.024269	50.211529
82.03891	3819.403809
82.044128	12.35027
83.047989	22.677748
100.049461	204.521362
105.067123	38.937572
111.065704	10089.105469
111.078697	58.580696
111.807076	12.947852
112.063499	39.761738
112.082947	13.127837
117.070511	32.866493
120.078773	89.126923
130.065369	39.951115
131.070251	44.884697
134.095505	41.362309
144.080002	289.168457
146.05954	82.416489
149.083771	24.3409
152.062012	127.414856
159.092224	57.882839
160.07666	25.010061
161.0793	72.274841
179.060593	34.141571
184.071243	66.502419
193.061783	27.361515
201.046631	24.104128
201.051605	743.199097
211.056931	66.89579
212.062134	26.276655
213.068848	66.540581
221.055344	32.211449
222.060593	26.60269
227.116104	21.642008
229.047333	17.80283
231.061066	237.124771
246.071869	46.517258
248.980225	19.006445
249.026306	22.90741
249.052307	5153.825195
341.146454	17.934536
349.132996	90.399986
357.140167	59.335411
368.121918	141.877258
368.127655	18.447727
369.139862	76.112617
370.141388	66.387451
380.129303	39.503849
382.140411	356.369507
387.13031	36.984837
389.146088	411.611542
390.144318	58.708832
396.146729	138.564819
407.141693	21.031515
408.24939	34.141571
409.118256	104.036087
409.151794	24089.849609
409.177551	109.718079
409.348145	38.183262
409.446259	32.613998
410.134949	47.849773
410.181244	38.357418
410.186981	31.323072
410.228821	19.413124
410.27124	14.750991
410.470612	17.267336
410.545807	11.958637
411.133331	25.120306
411.176819	10.856225
411.212372	11.710745
411.401489	15.136907
411.661102	10.708636
411.959991	12.502318
418.159088	24.129826
418.167969	30.783438
438.171967	149.779572
458.172882	23.950947
460.177032	32.53717
475.3284	35.542686
476.169556	42.570137
476.325531	13.457631
477.17514	10.564841
478.184937	609.940002
479.184845	41.902599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213336
PEPMASS=500.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213336
SCANS=1853
111.043167	52.507153
253.103882	34.604897
419.127625	27.95048
500.167084	52.125137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213337
PEPMASS=399.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213337
SCANS=1854
147.016602	113.725769
240.111633	150.069275
286.116638	1403.355225
399.199524	394.808105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213338
PEPMASS=377.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=402958-96-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(NC(=O)c1nccnc1)C1CCCCC1)C(=O)O
INCHI=InChI=1S/C19H28N4O4/c1-19(2,3)15(18(26)27)23-17(25)14(12-7-5-4-6-8-12)22-16(24)13-11-20-9-10-21-13/h9-12,14-15H,4-8H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=BZUKJNKTPCZNPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213338
SCANS=1855
41.037281	89.078918
52.016865	235.035522
53.037788	128.456238
55.052814	1215.033691
65.037514	116.188568
67.052917	5017.519043
67.059647	58.158905
69.068153	764.238831
69.079422	22.467718
70.062706	35.716885
71.071312	141.348862
77.037285	67.101906
79.027916	3301.609375
79.032471	159.178772
79.037483	88.128532
79.050575	60.756794
80.060432	81.585052
86.095444	6218.121094
86.103897	153.213348
87.094139	93.568428
91.0541	315.210144
93.068977	1131.358521
95.068619	97.157585
95.084648	25859.986328
95.093758	66.984627
95.096237	127.641197
95.204124	21.356794
95.23143	19.113708
95.646431	40.592304
95.767059	36.031235
96.095055	98.371643
96.10392	46.34547
97.03904	608.751038
106.038635	281.064453
107.023125	6426.578125
107.034248	25.374811
108.190987	12.728682
124.050095	9943.686523
124.060196	225.550858
124.622978	33.77018
125.03315	454.334473
125.608109	21.674786
132.100998	304.546661
136.049896	524.914429
218.129089	3808.850342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213339
PEPMASS=503.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213339
SCANS=1856
43.016926	16.01893
81.070465	27.16271
151.095383	34.038185
194.114807	37.446312
217.083557	48.490128
430.25061	13.06643
430.257812	72.609917
430.275665	14.760906
430.280487	63.090202
485.329102	39.090561
485.335815	222.218567
485.356079	25.579145
486.309021	21.84454
486.317932	83.933083
486.326355	12.917416
486.344604	74.278687
503.331299	21.430796
503.346008	2785.162354
503.367004	50.788692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213340
PEPMASS=481.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)C(C)CC(O)C(N)CC(Cc1cc(OCCCOC)c(OC)cc1)C(C)C
INCHI=InChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)
INCHIAUX=HMXUWQWZWZLSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213340
SCANS=1857
37.005482	45.237038
39.021286	129.07991
41.037025	372.529968
43.052509	179.232559
45.031792	1263.307129
55.016102	91.632805
55.052681	194.553909
57.068329	338.001923
58.064049	195.903198
67.053474	72.112549
68.047928	116.646355
69.032158	538.564697
69.068222	185.229324
70.063652	367.947662
71.048065	228.778381
73.063751	1715.676636
74.095108	1155.432373
75.042633	165.7659
79.053566	163.393112
81.032944	100.828583
81.068306	146.786102
83.084755	94.674896
86.058403	135.484039
91.053421	435.12915
93.069344	253.368744
94.040497	62.753197
95.085091	103.411568
96.079636	63.397724
97.028259	64.595573
97.09935	62.032684
98.058899	352.59021
100.074768	97.462914
101.058357	185.046722
105.069466	66.980141
107.048355	659.452454
107.08445	187.534866
109.028381	60.389984
109.06424	499.507263
110.094444	123.056229
112.075134	377.959503
112.110733	67.111496
114.090187	77.324837
114.12558	75.842575
115.053391	148.441391
116.070862	76.156281
117.069138	454.598389
119.049355	60.303646
119.085548	242.556625
121.064384	451.225311
121.101158	229.097717
122.034782	238.520493
123.080078	220.479065
124.075272	150.038254
124.114906	67.254646
126.090782	640.734497
129.070541	51.751106
131.085922	73.983047
133.066223	44.040565
135.043747	931.287537
135.080368	215.890182
137.059433	2739.23584
138.089188	135.828491
138.127579	141.954834
142.122864	606.236938
145.06514	220.80455
147.081329	167.817444
149.060822	208.940109
149.094467	214.232574
151.075241	1184.730225
152.106598	92.685806
152.142944	78.426491
156.135742	94.514076
159.081146	64.64016
160.051987	64.562256
163.075348	1214.908447
170.15303	31.817207
171.081177	109.805618
175.073502	213.315155
175.080536	72.080925
177.09108	1164.335815
179.106277	645.085693
180.137878	500.035553
185.097168	101.346504
187.075699	306.400818
189.09079	254.79483
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194.154724	1095.75061
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199.110809	94.80159
201.091934	78.5429
203.109146	122.994377
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213.126572	140.495193
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217.12529	76.523476
225.127167	65.92627
227.108017	121.721802
227.142563	73.108002
229.122787	257.688873
231.137436	85.833771
233.152954	67.637543
241.121765	162.897125
243.100983	97.090019
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244.145508	368.091797
245.116562	74.375732
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254.166611	112.020523
257.116547	73.309464
257.121704	114.479759
257.152924	188.555649
259.132355	150.581268
261.145111	130.597885
261.150848	78.861282
267.139038	75.993263
270.164642	35.233372
271.131775	103.698051
277.177277	172.188828
281.152618	150.401672
285.147888	298.458588
285.185608	493.862274
289.177795	69.762985
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300.196899	71.13855
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303.158966	113.085518
313.181671	128.928604
317.175507	209.425232
317.210114	305.858063
317.214111	146.889114
318.205505	313.089111
322.239685	78.109619
323.200348	76.96508
330.205414	281.644531
334.237305	269.552612
336.216431	91.235863
340.227112	61.072933
341.210266	89.09227
345.240021	80.991135
355.225983	173.081635
358.237579	144.12291
359.221283	110.536232
373.236664	353.852478
390.263794	792.928101
391.248169	308.089752
408.273895	455.107819
445.339539	77.860397
463.350525	109.296875
481.364807	59.757824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213341
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
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INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213341
SCANS=1858
45.83585	44.812977
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169.076538	112.547394
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246.696121	51.173054
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246.952209	31.145821
247.122864	33052.691406
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275.139587	55.768261
276.131531	42.674255
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277.098572	13.218042
277.515381	10.362569
291.139526	95.651909
379.160278	63.180141
444.608337	38.874317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213342
PEPMASS=374.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meloxicam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
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INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213342
SCANS=1859
95.086838	30.307116
109.101242	27.04195
137.015793	27.253962
227.135406	12.413938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213343
PEPMASS=352.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meloxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
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INCHIAUX=ZRVUJXDFFKFLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213343
SCANS=1860
42.032448	432.437988
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56.048508	328.613739
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61.009003	47.263401
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104.023987	267.326233
104.028297	96.630211
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111.005104	70.543587
113.016045	374.376495
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142.286346	17.89963
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143.007477	161.670288
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153.000214	488.544678
164.016708	102.555611
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166.03476	56.512146
168.997055	185.990616
184.05481	129.346161
194.025955	353.700531
210.021576	222.497849
265.01239	223.983856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213344
PEPMASS=394.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-4191834 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-25-20(9-12-24-25)16-5-7-18(8-6-16)28-19-4-2-3-17(15-19)22(21(23)26)10-13-27-14-11-22/h2-9,12,15H,10-11,13-14H2,1H3,(H2,23,26)
INCHIAUX=DVNQWYLVSNPCJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213344
SCANS=1861
44.978046	43.541618
45.03191	54.542133
55.052208	265.256927
57.032391	94.240524
67.052094	48.840153
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83.047661	1128.618408
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115.05378	263.104401
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118.05204	54.734318
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121.010475	259.498901
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128.050171	113.043159
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283.120605	52.529675
286.146271	41.582825
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293.11084	693.741028
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307.125977	167.392685
319.126099	7176.486328
319.139709	83.161316
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331.125946	878.239441
333.141876	83.456589
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348.114288	96.148842
349.136444	7137.129395
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376.146027	268.178894
377.15564	112.710831
394.157623	2449.686279
394.182556	61.796665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213345
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110545-79-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(CCCC2)n(-c2cc(Cl)ccc2)c2c1cccn2
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INCHIAUX=SLPWZBSWUHLVRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213345
SCANS=1862
51.021732	145.996048
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171.09021	132.90213
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309.078308	1171.343628
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311.093964	29388.443359
311.113861	157.247192
312.591827	10.028644
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313.367157	29.755461
313.93219	11.739691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213346
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83910-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(cc(OCc4ccccc4)cc3)c2c1COC
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INCHIAUX=ALBKMJDFBZVHAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213346
SCANS=1863
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345.142487	130.207245
346.205566	16.411018
359.137512	128.754639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213348
PEPMASS=529.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
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INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213348
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257.089386	4369.875488
295.129669	138.732864
511.221344	29.416077
529.232117	2037.008667
529.263489	21.283192
530.231934	85.941246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213349
PEPMASS=507.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
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INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213349
SCANS=1866
56.047588	157.528793
67.053398	693.743286
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121.10006	171.302185
123.080177	354.106018
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130.064484	1146.303101
131.07222	1958.727295
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136.074112	177.751999
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144.08017	5062.867188
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157.101456	178.898621
161.106247	179.065857
162.090988	453.135529
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164.07103	1129.726929
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176.068512	46.652122
190.086258	11353.266602
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193.124298	20.455046
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207.110489	63.736694
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217.096085	213.585205
218.079605	74.893494
227.143082	2004.588989
228.152008	123.387093
235.107498	5308.230957
235.128708	46.543095
237.131195	10.219975
245.095108	22.375866
245.1548	152.734375
245.164536	40.163544
255.138687	34.846962
272.162994	12.939861
398.232819	96.494339
415.238831	908.883423
443.231873	414.920135
444.183655	11.807368
461.242157	724.597046
462.235321	51.746986
471.226135	244.316971
489.237152	424.547058
489.252106	88.459015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213350
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=465528-01-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)
INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213350
SCANS=1867
41.036617	22.48732
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53.036148	46.442261
55.052799	554.368347
67.052536	1183.942871
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86.059113	90.541695
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107.084137	328.797455
110.095772	148.296036
112.072304	35.56871
115.054459	97.773506
117.067986	88.40744
119.083534	93.389687
121.064484	339.930878
121.100533	4682.353027
123.079895	65.480209
123.116493	492.425079
125.014336	6276.956055
125.030197	69.883057
127.011734	774.417358
131.086105	297.998169
138.090851	72.811134
149.083176	66.210228
149.096024	5162.34375
151.030701	308.894897
153.027435	106.737427
153.046936	329.183441
153.126602	302.726746
155.043228	67.653488
166.123123	970.397827
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170.072968	998.399719
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180.138	29.594696
181.12207	710.082825
193.983704	20.505386
194.117218	1445.234253
199.13382	161.808533
208.088104	55.340675
236.083893	129.110855
290.13266	89.53833
318.15097	42.744469
318.161438	5356.914062
318.170227	69.387146
318.187134	41.775738
320.147797	56.308472
320.157867	1048.185669
321.080414	14.382899
346.15686	6374.98877
348.150024	92.902512
350.17926	50.193348
350.186584	282.770996
378.18338	96.019081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213351
PEPMASS=418.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=465528-01-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
INCHI=InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)
INCHIAUX=UOGBJRPKRSUJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213351
SCANS=1868
26.286097	11.0
37.277332	11.0
69.07048	99.0
70.063469	75.0
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148.423462	11.0
183.065704	98.0
187.873978	11.0
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249.110825	994.996643
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250.708069	61.0
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321.117004	76.0
386.146301	29.0
418.164307	260.641754
418.177917	585.358215
418.216919	85.0
419.136017	11.0
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453.043182	11.0
480.333344	11.0
614.425232	11.0
798.043274	11.0
887.943359	11.0
898.986023	11.0
962.421936	11.0
990.97168	11.0
1054.622192	11.0
1100.03186	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213352
PEPMASS=516.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213352
SCANS=1869
45.031254	125.0
62.501621	11.0
69.069176	99.0
95.047882	96.0
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113.208527	11.0
238.134735	88.0
271.116333	76.0
310.862732	11.0
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368.03125	95.0
377.147217	51.0
391.047363	3010.414551
391.100189	75.0
392.773041	15.0
393.015869	31.0
393.044128	899.956055
393.059448	70.0
395.111023	14.0
395.179688	32.0
417.031982	1197.562012
419.029938	327.0
419.32254	63.0
455.453369	11.0
515.26178	81.0
516.122253	90.385712
517.317383	72.0
628.835876	11.0
826.820251	12.0
842.904114	11.0
1046.476196	11.0
1155.095581	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213353
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213353
SCANS=1870
55.052753	657.116882
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120.690102	77.308548
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141.011627	235.919754
155.014175	112.326912
166.032288	102.673531
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195.083008	92.711601
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198.032013	1687.112549
200.028625	181.384186
209.094757	199.672638
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245.036346	235.613953
245.072708	390.878693
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258.088623	106.134796
259.052032	1861.9021
261.048859	633.711609
271.053436	84.288849
288.078857	4427.001465
304.073547	9693.037109
352.03894	1069.820923
354.035736	103.077026
369.066895	7284.058594
369.094971	104.653831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213354
PEPMASS=456.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cadisegliatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC1CCC(N(C(=O)Nc2ncc(SCC(=O)O)s2)C2CCCCC2)CC1
INCHI=InChI=1S/C21H33N3O4S2/c1-2-12-28-17-10-8-16(9-11-17)24(15-6-4-3-5-7-15)21(27)23-20-22-13-19(30-20)29-14-18(25)26/h13,15-17H,2-12,14H2,1H3,(H,25,26)(H,22,23,27)
INCHIAUX=HPGJSAAUJGAMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213354
SCANS=1871
39.021492	93.34874
41.03746	345.757324
43.052917	245.193298
53.037006	354.443237
55.05262	2668.010498
56.048122	155.561966
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62.022331	419.355011
65.038017	165.362381
77.037384	359.140717
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81.068878	62672.933594
81.079773	728.411133
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83.084145	4346.833008
98.09597	818.140747
99.079071	623.508423
100.111259	320.839264
109.099312	105.94014
114.954437	225.565109
124.075371	1216.464233
131.979843	741.681702
135.118088	99.256302
141.126236	440.446381
142.086197	2765.078369
144.989471	173.80188
157.96077	150.584045
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170.967224	72.843491
180.173859	526.323547
184.134003	193.025223
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206.15657	296.992645
216.973557	1313.954346
224.164429	757.835571
240.231415	2730.053711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213355
PEPMASS=478.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lacidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3
INCHIAUX=GKQPCPXONLDCMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213355
SCANS=1872
240.102341	66.86097
245.055405	71.996811
268.134277	356.704865
274.085052	92.308723
286.087982	179.083313
290.115204	646.235535
303.121765	281.064819
314.114716	41.60751
332.124939	3125.718262
358.103699	350.310669
378.162231	257.264709
422.157013	9858.59668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213356
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213356
SCANS=1873
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184.063126	67.4272
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226.122269	151.839783
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303.17215	68.951241
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321.145874	129.021759
321.160187	14226.375
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322.255646	16.181398
322.299591	37.885464
323.157562	59.020813
393.216919	10190.202148
393.246674	21.831886
395.199646	14.318037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213357
PEPMASS=370.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURICAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C
INCHI=InChI=1S/C18H31N3O3S/c1-5-20(6-2)13-12-19-18(22)21(16(3)4)14-15-25(23,24)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3,(H,19,22)
INCHIAUX=OSTGVQSWUXGHKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213357
SCANS=1874
42.034397	220.297684
44.049847	8677.439453
44.055927	287.609253
55.029221	121.743248
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100.112228	12498.116211
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105.045013	756.743591
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113.071106	7483.15918
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127.087158	3453.286133
127.094345	114.020599
129.066086	1003.426331
129.102005	224.04863
133.990067	108.170219
141.000626	6352.514648
143.015381	187.752655
143.084656	36.634312
143.117844	25529.529297
143.132126	95.290489
143.138321	25.213976
144.03537	20.88196
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155.117035	226.386566
169.031906	2842.233887
186.058563	171.323975
212.037506	2141.44165
214.032639	47.192574
228.105377	548.782776
255.06192	63.652222
255.079742	24348.585938
255.096237	70.502983
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297.12677	31115.857422
297.149841	112.551315
297.355835	14.168285
298.144501	191.345947
298.250275	29.121744
298.672333	27.159819
298.718475	26.960258
299.120941	564.544922
370.216309	843.424072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213358
PEPMASS=407.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB281832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1
INCHI=InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
INCHIAUX=ZDKIAVFEUPUCMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213358
SCANS=1875
51.023186	210.888748
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70.028389	117.791466
77.038551	3051.344727
81.04406	115.739502
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104.049469	4110.416992
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115.05378	295.458099
116.048325	74.075478
117.056885	69.64164
118.065483	334.210541
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124.05645	378.22641
129.058624	71.392891
133.045212	1231.498779
134.03952	198.293945
142.065414	571.826904
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155.060242	65.955742
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158.040771	185.610428
160.055954	1737.42041
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184.086716	146.700089
185.053146	28.424652
186.058426	177.549103
187.065689	1598.015503
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195.074585	48.001949
201.07019	60.761909
212.05809	186.655685
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212.081451	192.599701
213.071075	133.879196
230.072693	1114.367554
239.071732	52.267071
240.057922	241.818222
257.081085	152.6026
264.094269	292.597717
264.100616	52.457375
290.108978	2345.975342
305.118652	102.149414
306.10791	58.240295
332.85965	38.593319
333.084259	62.693062
333.094482	98.978317
333.114899	32462.808594
333.136505	166.767075
334.060669	16.783855
334.41037	26.674908
334.446136	16.50382
335.531708	28.971548
359.129913	53.038155
389.144196	94.391403
407.150543	2483.912598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213359
PEPMASS=498.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tebipenem pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12
INCHI=InChI=1S/C22H31N3O6S2/c1-11-15-14(12(2)26)18(27)25(15)16(19(28)30-10-31-20(29)22(3,4)5)17(11)33-13-8-24(9-13)21-23-6-7-32-21/h11-15,26H,6-10H2,1-5H3
INCHIAUX=SNUDIPVBUUXCDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213359
SCANS=1876
39.023842	85.398811
41.038902	436.032196
55.017132	49.046883
57.069981	8477.328125
57.079002	56.808884
58.995667	167.428345
61.0093	109.991631
68.049538	66.10762
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110.061035	113.112679
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112.0215	2163.665039
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114.024879	1955.347412
114.03743	1769.298828
116.054848	53.112019
118.066757	44.942326
119.072937	416.878784
120.04435	151.199921
124.021553	333.752869
125.04097	98.434143
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132.990753	68.344711
134.084198	120.909904
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137.004791	84.973839
137.016586	123.668976
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143.044296	138.563324
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144.06749	130.825775
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150.031784	57.582096
150.03627	414.551575
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152.068558	75.293655
153.049072	121.708618
154.032578	93.534218
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159.05928	50.769554
161.020706	52.441437
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167.028259	54.620422
167.063995	97.051323
168.049438	139.800598
170.026932	364.413116
173.020309	810.136963
177.048462	50.68259
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180.014572	64.630318
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191.03067	174.044846
192.046143	54.08865
195.058914	203.950912
196.042709	1131.848267
197.019287	81.32325
198.022232	243.134216
198.038528	58.516399
198.059494	139.781464
208.042999	42.617367
220.081177	41.324509
237.011398	79.358307
238.090439	54.272491
242.047409	524.901489
254.077347	1777.866089
270.072205	1747.367554
271.068512	88.52092
279.114441	65.677185
280.057465	7282.161133
280.075989	87.79998
281.045776	57.566467
282.05368	265.27005
295.092773	90.411942
298.068176	11454.536133
298.085052	57.715218
299.06131	43.151852
300.062714	687.143555
312.120605	132.106628
322.11084	81.713387
338.096527	134.157623
340.115448	285.787048
356.110199	285.78949
366.08548	79.106506
366.095795	320.901093
382.120422	42.435413
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382.135529	57.69347
384.10495	1323.609497
385.111877	99.731552
468.161987	217.550964
498.172546	370.706757
499.18396	48.510178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213360
PEPMASS=505.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipyridamole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN(CCO)c1nc2c(N3CCCCC3)nc(N(CCO)CCO)nc2c(N2CCCCC2)n1
INCHI=InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
INCHIAUX=IZEKFCXSFNUWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213360
SCANS=1877
70.065582	78.420296
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150.102295	64.891441
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346.196899	149.686935
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399.261841	99.781052
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412.270172	89.21637
416.26944	55.444897
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422.251251	302.508881
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429.270111	1038.881714
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460.315247	47.951797
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487.30542	33.419067
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503.298584	66.566429
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505.351471	887.566711
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505.571686	21.222795
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506.260773	33.84029
506.301331	122.471161
506.36972	43.435013
506.442474	19.542233
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507.214417	34.838669
507.576355	21.077562
507.643402	23.078165
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507.973938	20.643232
511.4841	15.748335
514.057922	18.7757
809.905396	40.8689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213361
PEPMASS=298.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=duloxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
INCHIAUX=ZEUITGRIYCTCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213361
SCANS=1878
44.049839	3420.311279
91.055054	120.826279
97.010765	224.827377
111.025673	78.357338
123.027893	88.735016
129.070358	121.377678
1094.105957	10.418362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213362
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213362
SCANS=1879
81.055992	102.231941
82.065033	401.50415
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268.068024	39.944267
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340.182434	50.457542
354.126831	26.425508
355.118683	373.461304
357.116516	125.098366
381.138733	86.673912
383.152222	4632.385254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213363
PEPMASS=470.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nefazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1
INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213363
SCANS=1880
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70.064751	364.803467
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275.792389	14.83934
276.153229	36.853653
317.197937	130.071045
470.231781	6197.162109
470.293762	22.710306
471.253601	85.634399
472.249695	45.187153
473.222565	34.426434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213364
PEPMASS=470.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dactolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21
INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213364
SCANS=1881
401.142975	23.827579
454.165771	102.023247
455.174866	275.271484
455.189087	27.840637
470.197754	2390.47168
471.215363	27.261568
472.211334	16.470615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213365
PEPMASS=425.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9372739 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
INCHI=InChI=1S/C25H26F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h4-12H,1,3,13-17H2,2H3
INCHIAUX=FQSDVGNRPHHQCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213365
SCANS=1882
42.035141	50.666828
54.034836	21.144506
56.049683	126.590134
68.052086	141.8815
77.039001	113.318962
81.070366	77.185806
83.029114	36.508686
94.065254	132.91658
101.038612	47.187729
107.070282	50.879875
108.081947	173.435547
108.74968	11.707108
109.045021	8456.599609
109.056389	138.431915
110.096825	5685.625977
110.10421	54.21981
110.109039	15.347235
121.04586	82.982674
121.077156	53.374462
122.097214	229.580414
127.054741	709.078369
133.044968	52.112602
138.113708	67.837471
140.071182	201.711166
145.065109	137.49588
145.072327	69.445229
146.052979	765.574036
147.060455	6563.854492
151.124222	11.032135
155.060684	158.296829
195.112885	38.458927
203.066574	280.52594
209.128555	38.567196
217.082321	135.631317
221.128387	15.865243
229.077988	11.420841
243.09697	221.359512
366.188354	74.56485
425.2034	1346.816406
425.217773	50.569324
425.231812	49.06012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213366
PEPMASS=462.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-754807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1
INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)
INCHIAUX=LQVXSNNAFNGRAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213366
SCANS=1883
55.054417	40.325218
67.054626	193.906067
77.038666	35.620823
78.034401	25.697367
79.053871	288.110352
80.049461	275.759277
82.06498	100.783554
83.0662	40.186634
84.081169	379.424316
92.035393	57.33812
92.050102	40.994053
93.045265	85.763756
94.066666	29.245914
95.048164	24.985031
95.060249	46.548588
105.045082	90.308929
106.040405	367.033905
106.046608	48.062862
107.060188	35.609436
108.06826	220.907333
109.060074	29.807062
118.040382	58.92421
120.054962	16.564413
123.079872	121.320412
132.052444	13.318284
133.052841	33.400639
133.076736	54.877079
134.069763	180.594208
135.083801	33.480061
142.064453	49.866917
145.050522	71.361435
146.068268	25.6082
147.066757	54.95929
148.073929	32.714405
149.081573	69.613998
157.068497	15.358863
157.076385	32.629265
169.07695	73.683357
170.071747	37.383087
170.086929	15.548629
171.066574	15.644866
174.103287	16.183308
175.09639	139.807068
185.082275	28.693367
197.082489	13.512098
198.089417	394.190552
198.095352	28.024296
199.084915	10.316169
207.09169	32.664467
212.09111	26.595654
216.124252	207.41037
224.077896	25.917242
239.099884	32.660851
239.105347	157.04715
256.130249	54.313633
322.052673	11.300974
322.163452	54.900875
322.177948	23049.822266
322.199951	69.970482
322.206543	10.654467
323.173889	80.896133
323.438446	12.759841
323.484039	16.567812
323.776886	10.653909
323.914093	15.570101
323.991425	12.5064
324.18042	208.940308
324.700378	11.376198
324.858307	15.952471
325.082916	11.87617
350.171509	191.048935
350.180206	45.033592
462.211121	50.676155
462.217163	177.738495
462.236725	18.192673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213367
PEPMASS=443.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD9496 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F
INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)
INCHIAUX=DFBDRVGWBHBJNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213367
SCANS=1884
44.050106	122.692413
47.030937	77.484787
55.054447	4493.922852
70.064705	1042.952271
71.085953	386.506561
72.081924	123.784645
81.069923	4337.282227
83.071136	102.238533
96.080406	115.538857
98.096565	34146.09375
98.105911	513.243286
99.919983	39.969101
118.102791	17358.767578
326.099426	1133.48877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213368
PEPMASS=377.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imigliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
INCHI=InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3
INCHIAUX=UWSKGQJKQNVRJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213368
SCANS=1885
82.065742	523.0
82.9244	57.0
83.033134	67.0
87.65834	15.0
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108.071442	95.0
119.063057	125.0
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135.066711	125.0
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167.059982	92.0
177.077728	43.0
178.17038	23.0
180.967407	11.0
186.092957	93.0
190.103729	91.0
192.096848	97.0
201.078674	82.0
202.099991	82.0
203.093781	206.0
205.107483	60.0
215.091675	123.0
217.118347	172.0
227.105865	370.554138
229.110565	326.0
244.133682	858.0
246.02916	11.0
279.123413	127.0
306.133789	767.601868
308.143219	79.0
317.128021	129.0
358.362946	59.0
359.583008	25.0
360.182343	4041.791504
360.42038	59.0
360.894623	11.0
361.201996	58.0
361.213959	28.0
361.282593	27.0
377.213806	88.0
378.239441	94.0
492.866364	11.0
693.252563	11.0
1030.433228	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213370
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2
INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213370
SCANS=1887
41.039528	114.158768
43.018684	195.891006
43.054924	95.051315
44.049831	985.520752
45.034122	118.523758
54.033756	358.182098
55.017185	176.193893
56.049507	85.131447
57.033092	93.021042
57.045036	38.433167
58.06488	114.86554
59.042133	61.416607
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59.058842	231.493195
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68.049202	321.856476
69.044991	102.847427
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72.044319	1357.740723
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96.08107	522.271912
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106.05233	58.176163
130.086304	1378.796143
147.054047	102.305389
148.039124	80.517693
156.101974	153.049347
161.071304	83.657387
174.091446	375.253387
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186.091019	138.131577
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202.086334	375.358398
203.092712	1307.240356
204.076218	409.13916
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245.103928	1591.87085
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247.119034	22353.65625
247.134369	33.16819
247.140091	103.342514
248.214508	10.782267
257.105286	389.584473
258.110809	487.140381
259.118866	175.165466
271.117798	148.106537
272.114136	211.96019
273.134003	4162.527344
275.116028	222.788666
284.118042	29.066666
287.136841	1076.400269
288.145325	3784.110107
290.142029	137.258682
290.161346	25633.525391
290.181885	214.377228
291.153595	253.553528
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300.10144	67.810455
300.147888	410.993103
304.174835	177.428741
311.131104	50.059929
312.148346	109.440865
316.176483	2745.575684
326.163086	449.15094
328.139801	146.834045
332.170837	197.220459
343.161499	346.120758
344.17337	1239.095093
356.848206	25.236931
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360.166595	792.874939
361.17569	930.707825
374.183136	98.403305
376.198273	30473.173828
376.22226	201.217316
377.376678	42.65023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213371
PEPMASS=342.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENETHYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
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INCHIAUX=NMCHYWGKBADVMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213371
SCANS=1888
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103.054825	119.935959
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108.055405	990.4245
109.038544	150.522415
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112.08773	591.129883
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122.050011	101.279045
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123.056595	565.850647
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132.055389	133.800552
134.071152	1235.041992
136.086899	672.859863
137.080704	140.526077
142.06279	173.10704
148.073212	205.877396
149.055191	90.537971
150.065964	972.618713
153.049133	114.171089
163.059921	384.33667
163.097977	1244.417969
167.092621	495.272644
181.022339	84.546204
181.072037	5212.278809
207.087646	20308.185547
207.103149	67.11985
224.113617	8437.867188
250.129425	311.036591
251.128784	72.979874
342.191467	1400.951416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213372
PEPMASS=363.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C15H23O8P/c1-8-3-4-10(9(2)7-8)22-15-14(18)13(17)12(16)11(23-15)5-6-24(19,20)21/h3-4,7,11-18H,5-6H2,1-2H3,(H2,19,20,21)
INCHIAUX=REYFOMFKDYYVKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213372
SCANS=1889
41.038502	116.393753
43.019375	192.765381
47.01263	70.987724
53.038757	236.636124
55.018631	324.636108
55.054607	399.917938
57.033436	865.101318
61.028923	144.044342
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69.032906	53.162941
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80.974068	140.602707
81.033821	1356.175171
81.040184	58.497162
82.991615	184.802765
83.0131	65.706314
83.050186	458.709412
90.992012	93.262459
91.054611	66.635353
95.048866	5699.193848
95.061867	152.663971
95.996796	51.802887
98.984146	406.339844
98.999886	144.39563
102.994339	54.57967
105.010544	244.996353
105.032616	133.103622
107.048897	212.728973
109.004852	126.45652
111.045105	187.33316
117.010094	491.521637
121.005424	1711.101074
123.020218	1324.588623
123.044518	3104.732422
129.009125	348.74826
133.100342	99.433182
134.997818	44.801449
135.020645	2977.804443
136.999832	115.242615
137.036346	214.697784
139.015167	486.304962
141.007263	84.096291
142.077972	157.09845
146.071136	141.893082
147.020065	1244.102783
149.001465	97.523132
149.03598	442.803436
151.01326	312.187531
159.019989	719.973694
159.07843	59.016804
161.096268	395.428345
163.015274	1282.152222
165.031006	94.791214
171.079468	50.13187
177.031494	1302.487671
181.024109	349.891632
185.095917	328.2677
187.015564	753.182617
189.090622	233.47699
189.097214	97.910812
193.027466	117.066093
195.041382	74.474678
199.112274	211.614395
205.026291	2477.478271
209.093414	35.948616
223.036423	2339.752197
241.048248	170.94429
249.07222	49.32111
291.077515	50.248028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213373
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213373
SCANS=1890
104.049622	183.535477
117.056297	214.909424
130.038239	95.031746
132.066055	226.256775
145.076187	1761.142944
149.070755	181.915741
160.039459	445.841278
160.099777	214.628387
161.069931	179.320267
173.070984	9381.335938
173.086258	80.504906
175.086777	3403.11792
188.09462	325.006317
201.065506	12580.094727
201.083649	147.874191
202.147736	36.865547
203.120117	84.990196
218.06015	71.56723
218.092087	22423.279297
218.989731	39.865547
229.096924	302.687225
246.123734	805.883179
290.092529	1312.166748
302.13031	66.0
304.07251	1144.606934
306.121857	774.831055
307.134979	116.43277
316.106476	75.586838
317.079193	66.597809
317.102417	120.15406
334.118805	16508.970703
334.144928	138.596634
335.522125	63.679741
349.130157	400.802765
351.141174	156.503738
362.148682	383.86322
379.176453	1351.638794
380.199921	75.56723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213374
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213374
SCANS=1891
79.055038	173.446014
94.064972	21.215311
96.080292	64.559807
108.080933	27.128469
174.103729	69.579277
206.09613	21.245565
294.100037	38.616573
309.109863	62.827381
310.121582	193.650604
312.136902	97.589478
347.123871	32.258228
362.146088	52.620106
362.165009	266.418274
364.156189	1333.843872
365.16156	51.006382
372.138	158.940613
374.142517	68.978485
375.160797	138.15239
386.155029	12.706713
387.161133	623.993774
404.186981	5871.801758
404.210663	197.656479
404.229614	36.697895
422.198669	1422.157837
422.217133	26.921135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213376
PEPMASS=369.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW 245C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213376
SCANS=1893
39.026165	63.184895
41.038525	67.607529
42.034718	247.232864
55.054771	242.046112
58.029076	69.180099
67.054298	697.453003
69.071388	68.713272
70.06543	197.331757
79.054451	652.38562
81.069832	1848.846558
82.065224	177.757736
84.045166	78.874985
91.053802	155.901993
93.07019	700.778687
95.084648	324.301086
97.101051	49.069565
107.085884	50.76405
109.101875	99.479202
112.113045	652.92688
113.035004	1188.518921
121.064507	45.603722
121.10228	645.480408
123.080894	51.509743
123.116051	279.214539
124.112167	758.351135
133.1017	159.688202
139.052017	116.680084
150.129242	98.049751
152.107742	367.851898
154.123138	42.286148
167.078964	119.226524
168.101746	83.944336
170.11705	255.476379
170.125458	37.436314
182.15593	111.43396
197.127411	250.100983
205.097244	194.909912
211.10144	136.35701
211.107498	331.639465
211.144852	109.542877
213.122864	244.662308
225.125214	273.655518
234.225128	62.686798
244.205154	97.342636
244.212524	56.038776
315.206421	76.031311
333.218689	165.060226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213378
PEPMASS=315.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213378
SCANS=1895
41.039154	58.174587
55.054703	219.195511
56.047832	93.63076
58.065098	168.611282
70.065224	403.261749
77.039955	154.884003
89.038025	84.508926
91.05455	466.668304
99.091347	175.189987
102.047127	70.775764
103.053711	520.402466
105.068741	43.546452
114.046333	84.872856
115.054359	6551.504395
115.066994	37.59639
117.033646	81.2323
117.069633	2115.791016
128.06131	670.420288
128.073822	85.861015
131.050507	480.217773
135.043961	224.543976
142.078949	200.05864
143.048645	1057.072266
145.064178	301.139679
149.060608	47.179382
155.058426	51.258251
156.059204	337.856262
157.100266	325.81308
159.04451	223.088135
161.058029	426.836853
167.085709	67.554489
171.043259	64.7565
172.053711	239.003128
173.059616	24762.941406
173.069916	190.297638
173.07666	104.748276
173.090347	26.153288
173.477646	10.820025
174.076523	58.160122
174.129333	23.151012
185.06041	165.392197
185.095932	560.855774
186.065903	571.172546
186.072739	52.402149
215.107742	645.603394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213379
PEPMASS=371.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetomilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213379
SCANS=1896
63.023079	430.565186
81.032829	541.158997
90.033524	7459.647461
104.049706	104.85302
106.99498	848.475281
132.99704	266.064178
133.988297	83.262619
134.006058	10522.926758
134.016327	202.668304
135.002655	154.108704
135.031265	1076.484375
135.306824	23.567356
136.002182	301.448181
136.022125	1649.200806
152.019028	165.354141
161.017487	96.453758
191.09343	850.32782
226.056213	114.911713
268.06604	170.353378
269.031677	237.440964
269.038666	175.779053
270.046356	1003.330566
271.087738	148.082443
281.035522	150.770706
283.052521	1701.787231
296.064453	187.086807
297.069427	1681.944824
299.049072	74.372795
299.083832	681.104187
314.03598	77.995346
315.078918	140.125565
325.085907	141.369553
325.100281	10329.792969
325.120422	29.274326
325.136719	42.785683
371.106445	933.549377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213380
PEPMASS=393.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetomilast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213380
SCANS=1897
36.982628	11.0
63.417728	11.0
260.725342	72.0
299.856934	11.0
320.511597	11.0
349.099609	57.0
350.030487	118.0
387.789398	11.0
393.086243	233.0
536.643311	11.0
729.424927	11.0
873.18573	11.0
1021.900269	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213381
PEPMASS=393.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213381
SCANS=1898
59.049538	153.051025
77.038734	702.48175
79.054314	1134.882324
79.067314	41.063248
91.055244	56.789242
92.062515	54.651367
103.054558	914.231384
104.733452	34.172306
105.070213	20469.238281
105.082146	95.238182
105.715469	16.93877
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106.085266	51.807125
106.20623	20.911768
115.054749	111.23188
118.064713	278.940247
119.073151	2725.026123
119.083946	85.686745
120.083168	89.879692
128.061523	70.374077
129.070221	588.726074
130.066071	85.156342
144.079788	71.648399
145.064346	91.795799
145.901459	18.981804
146.09436	32.05114
154.065338	66.567635
156.080826	1463.530518
168.080902	27.821276
170.05925	117.455971
172.074799	239.855881
174.091614	2494.019287
174.963562	20.753183
184.063797	65.386063
184.075348	1754.490112
184.085876	53.58009
184.11412	31.190086
185.076233	129.170853
185.097687	108.362457
195.089951	64.750717
196.075882	201.813354
197.08374	55.114689
198.092712	474.091431
199.085892	837.29425
201.991394	11.562098
202.086731	6104.92041
204.100662	52.079338
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226.121796	221.74353
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230.105652	1157.721558
230.116791	82.573738
236.10849	80.639381
239.094955	28.220661
239.134415	65.96299
242.118134	29.635418
243.104507	72.516998
244.133026	134.903687
245.116974	31.655621
254.116272	41.68745
256.132446	1072.310547
257.119659	43.678738
260.129059	166.59079
272.128174	65.472305
273.137695	71.206093
274.122925	319.078278
274.139496	121.214424
275.122955	65.054359
276.137512	187.680206
286.12027	756.327637
286.167725	43.183712
288.126282	224.535522
303.071869	56.087204
303.149536	21715.070312
303.17099	156.698593
303.918152	14.697045
304.166901	120.487274
304.450806	24.407576
305.163818	97.729996
306.052094	34.093773
317.168091	55.870811
321.160309	18480.375
321.17337	55.86422
321.179779	124.957306
322.685364	15.420173
323.078918	35.380291
323.179199	99.929543
335.170624	12.761942
357.196442	29.568686
375.209473	153.969147
393.218048	14577.594727
393.247223	77.472687
393.334381	22.296795
395.023712	13.051567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213382
PEPMASS=407.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB281832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1
INCHI=InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
INCHIAUX=ZDKIAVFEUPUCMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213382
SCANS=1899
45.035408	116.588882
50.01651	75.617958
51.025234	97.354515
53.002167	81.566895
77.038773	4871.315918
77.047493	68.828407
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78.048836	112.504448
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104.049507	7358.024902
105.034477	76.278473
105.04557	374.406158
109.038841	210.404556
115.054825	198.654617
117.050575	30.985613
118.065422	473.657501
122.039963	491.983551
124.056778	276.386993
128.049744	359.362152
130.029449	83.650269
130.06636	56.225563
133.044662	2698.693115
133.831467	17.42289
136.056808	291.497223
142.065399	615.702026
145.05191	53.604259
146.060623	445.908112
147.05481	107.279686
157.077438	144.663437
158.038666	321.961731
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241.055756	92.123466
257.07785	65.121925
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290.109344	3684.966064
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333.115326	51176.832031
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333.657379	45.032516
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335.115601	38.862961
407.15152	3713.037109
409.172852	13.780691
418.394073	21.686968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213383
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213383
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236.074753	98.767082
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384.104828	1309.05835
385.095825	125.368431
468.162109	294.437988
498.173767	390.61792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213384
PEPMASS=505.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=IZEKFCXSFNUWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213384
SCANS=1901
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213385
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213385
SCANS=1902
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213386
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213386
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213387
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FQSDVGNRPHHQCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213387
SCANS=1904
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101.038391	115.46563
103.054642	67.984917
108.082085	274.204742
109.045013	17524.910156
109.055489	54.991489
109.348244	24.858677
109.690765	10.058564
109.941528	13.655655
110.09655	12881.224609
110.108414	68.833488
111.400314	15.261287
117.071632	111.279259
121.045197	442.518524
121.091187	65.636597
122.097031	291.031738
123.059364	200.667572
126.054642	79.627937
127.053909	2434.775635
129.045074	40.11478
133.044601	119.340714
134.095749	47.116951
138.112457	59.269428
140.071335	332.665558
145.045349	76.122742
145.064774	450.390717
146.052536	1966.416504
146.634186	32.834
147.060516	15389.213867
147.07048	154.977493
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149.076767	11.129683
151.121841	69.898636
155.060471	543.955627
173.052139	54.318176
177.069107	39.09301
195.112534	226.164429
197.074921	56.081879
203.068146	439.463715
209.125153	23.901245
209.130432	103.329216
214.059555	186.327011
217.081863	334.792908
217.09166	22.906208
221.126526	91.926498
243.097748	883.771912
300.15683	150.063812
329.166687	49.456955
340.189941	33.132549
354.633057	12.874485
366.192108	347.787048
381.216003	92.854263
425.204132	2845.792725
425.225433	91.157127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213388
PEPMASS=462.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-754807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1
INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)
INCHIAUX=LQVXSNNAFNGRAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213388
SCANS=1905
42.034031	138.36145
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92.049339	167.895905
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104.035248	48.759296
104.049362	26.348499
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106.040131	826.607117
106.051628	76.491119
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123.078545	175.292282
124.084976	46.022739
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134.071564	357.264343
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145.064774	70.491776
146.085068	39.244164
147.065582	35.709198
147.076645	22.402889
149.083054	257.666168
169.076492	70.326721
171.065872	106.905075
174.102448	153.802948
175.099396	390.900513
195.067719	74.761162
198.088928	558.190491
210.077332	31.246983
211.098404	48.97789
212.093384	85.114822
215.12912	41.310089
216.123489	79.561401
216.130035	121.612801
239.102966	279.371948
239.110306	83.240547
268.129822	17.1066
322.06778	28.104664
322.09668	24.374563
322.156036	96.066338
322.162537	31.096258
322.177856	41713.894531
322.200439	397.85434
322.610474	50.873196
322.697906	18.667875
322.709198	33.616241
323.091736	26.374268
323.368958	32.328396
323.672302	23.908466
323.878326	15.847784
324.050903	40.451691
324.293427	18.526558
326.14917	12.09778
350.171631	402.3125
350.183197	69.319016
411.601105	11.960362
462.21756	347.053802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213389
PEPMASS=443.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD9496 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F
INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)
INCHIAUX=DFBDRVGWBHBJNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213389
SCANS=1906
20.82814	84.0
26.311844	104.0
37.473534	11.0
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70.06514	1180.0
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81.526131	143.0
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117.696136	123.0
118.071289	133.0
118.091774	129.0
118.102737	17508.820312
118.11396	24.0
118.15493	62.0
118.501747	40.0
118.758347	28.0
118.770325	50.0
118.842224	43.0
118.869621	13.0
118.886749	31.0
119.045631	65.0
130.063477	86.0
142.065918	79.0
143.069214	76.0
149.036499	78.0
170.434845	11.0
191.816635	11.0
290.64978	11.0
306.08783	91.0
326.087891	152.0
326.098633	1302.451904
327.114288	75.0
370.167694	11.0
385.51709	11.0
410.213013	11.0
526.173889	11.0
566.444946	11.0
592.072144	11.0
593.601807	11.0
602.620544	11.0
628.398621	11.0
648.302368	11.0
893.610962	11.0
931.392761	11.0
966.692078	11.0
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987.724731	11.0
1048.353027	11.0
1231.529297	11.0
1251.384155	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213390
PEPMASS=377.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imigliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
INCHI=InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3
INCHIAUX=UWSKGQJKQNVRJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213390
SCANS=1907
82.065331	654.905945
116.050598	259.677094
129.058121	64.961914
134.071442	83.40506
163.074677	504.465088
177.090012	129.563309
178.087341	266.399506
190.084732	53.537678
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244.131561	1762.023682
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306.137329	641.623474
332.151093	343.990417
360.182861	5298.046875
377.208435	225.839493
378.241699	93.794647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213391
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2
INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213391
SCANS=1908
41.040192	232.654221
43.018459	158.920807
44.049599	937.920837
45.034122	222.877274
54.034245	206.733414
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81.057999	350.774689
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358.188812	1132.123901
360.167847	740.243774
361.175476	1016.8078
374.183716	85.789574
376.052246	62.786953
376.198334	38204.515625
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376.758789	38.679863
376.772278	40.387066
377.088104	35.333523
377.928589	37.306747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213392
PEPMASS=342.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENETHYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
INCHIAUX=NMCHYWGKBADVMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213392
SCANS=1909
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44.050133	267.014313
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148.073853	376.431274
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163.061066	61.799282
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167.092056	586.156128
180.820206	18.630365
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207.088211	19385.390625
207.102737	67.298019
224.114624	8373.640625
224.125671	116.218239
250.130234	334.608337
342.193909	1542.83313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213393
PEPMASS=363.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C15H23O8P/c1-8-3-4-10(9(2)7-8)22-15-14(18)13(17)12(16)11(23-15)5-6-24(19,20)21/h3-4,7,11-18H,5-6H2,1-2H3,(H2,19,20,21)
INCHIAUX=REYFOMFKDYYVKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213393
SCANS=1910
43.018639	401.694153
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97.064941	118.278595
98.985596	121.340904
99.04528	323.84201
102.994492	151.292328
105.009972	229.660858
105.071594	88.498123
107.049095	279.245544
107.089157	48.575058
109.004623	279.966248
111.044662	268.871948
111.603844	18.749886
113.057938	82.513184
117.010574	256.535309
119.026405	117.376244
119.083099	110.556831
121.005219	2202.003906
122.979996	17.012903
123.020485	1618.674438
123.044022	4116.273926
129.010574	240.149216
133.00531	118.210358
133.065414	53.554451
133.098511	75.590828
135.005707	82.941132
135.020645	2792.000488
139.015564	430.197754
143.086151	120.802216
145.004776	108.712715
146.074036	78.902885
147.01915	1183.768066
148.999329	61.255123
149.036224	358.556915
151.016281	200.454193
159.021057	673.401001
159.079788	172.145493
160.091476	67.675217
161.096481	135.458313
163.015442	1154.605469
163.023376	141.609299
165.030579	218.313675
177.031509	1422.415039
181.025574	418.520294
181.096741	60.374157
181.103088	72.410309
185.094986	273.70813
187.015366	959.26947
189.089249	250.234909
199.11348	64.129326
205.026093	2554.671143
209.096878	332.849976
223.037155	2901.75293
241.046692	173.527649
267.079681	122.223633
291.075897	63.077473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213394
PEPMASS=370.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURICAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C
INCHI=InChI=1S/C18H31N3O3S/c1-5-20(6-2)13-12-19-18(22)21(16(3)4)14-15-25(23,24)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3,(H,19,22)
INCHIAUX=OSTGVQSWUXGHKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213394
SCANS=1911
44.050095	6393.380371
44.056942	129.558212
55.029037	199.752518
56.03717	792.257507
70.02906	1695.813599
70.06562	392.621521
71.060997	242.285568
72.081123	4664.457031
77.030907	66.071396
77.03894	9393.505859
77.051414	117.31073
78.985138	92.939148
84.045425	133.071396
85.042068	327.395538
85.087349	93.771202
86.047935	13236.246094
86.06134	253.671478
86.09626	284.376862
87.065857	42.66531
87.091301	476.239349
87.642746	16.09128
90.985085	1677.681519
94.040848	113.95903
95.050034	890.863708
97.011711	83.0
99.055008	2369.093506
100.11219	10447.769531
100.123474	144.526764
105.044998	257.031616
113.070755	6945.138184
115.0868	10336.117188
115.10598	60.53833
115.125198	132.634888
116.084602	193.336029
125.005974	537.087219
125.109848	101.157402
127.087082	3024.34082
129.066223	992.195007
129.102112	279.786102
133.992111	153.640152
141.000519	5252.444336
141.102249	162.797562
143.018921	127.40728
143.117966	25761.939453
143.132004	71.397408
144.13559	62.46167
155.119965	180.337585
169.03241	2797.354004
186.058258	378.776581
212.037827	2465.209229
214.036285	74.939148
228.103455	420.672974
255.07991	23733.703125
255.094772	130.984009
255.545547	19.746048
256.111908	79.046234
297.06665	50.198368
297.12735	32645.6875
297.597473	18.933876
298.152069	52.3862
299.123352	458.926544
370.216064	1067.546265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213395
PEPMASS=379.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213395
SCANS=1912
53.039551	175.602112
67.017601	41.102123
77.038635	77.322853
81.033371	132.377045
93.061035	58.926544
102.033119	36.705124
103.054031	101.36013
104.050034	139.628113
106.066208	152.14415
108.044647	270.146393
118.064819	554.92218
125.072517	74.004807
128.047913	92.375122
130.04155	115.667831
130.065659	149.599915
132.066833	100.393013
133.075302	70.098366
133.088776	152.337936
145.075592	1339.407593
145.084976	52.352634
146.059402	37.100777
149.070938	303.205139
151.051193	76.525345
155.058792	285.936188
157.078049	159.230637
158.047836	55.295952
159.053635	75.079918
159.091141	185.602783
160.040146	568.01709
160.098053	265.371338
172.063828	71.00103
173.071091	8747.265625
173.083099	91.766701
175.087112	2613.957275
176.062759	43.367069
177.103119	116.699509
178.176071	39.125164
188.094177	469.297668
200.054352	45.773842
200.081589	163.887131
201.019424	12.127266
201.065994	11480.516602
201.109116	26.580761
203.119431	95.452385
217.997421	18.303392
218.09259	22252.328125
218.110825	84.83773
218.121964	17.207266
218.519501	16.354271
218.528778	15.523187
219.08403	68.789604
229.09581	150.676605
246.124741	681.203125
250.077255	27.202803
263.107727	30.8137
274.097595	62.661366
275.10495	81.890434
276.078705	80.525574
277.093933	63.837936
277.11618	52.367229
284.085419	66.401245
288.113892	102.590706
290.093384	741.143494
291.089874	44.76944
302.09079	191.108978
304.071655	1264.594482
305.124756	45.015667
306.124023	531.018677
306.134216	100.277573
307.110199	48.515682
308.140015	85.383194
317.082611	126.249802
319.096649	410.680817
319.116302	31.042408
319.124207	103.217491
332.102386	296.781616
332.108887	103.167274
333.109619	36.366207
334.090698	67.810402
334.119354	16273.115234
334.142212	161.34668
335.107117	50.145237
336.170898	67.695595
349.126434	360.838013
351.14566	117.098335
362.148468	249.812454
364.146545	31.645403
379.176361	1292.713623
380.175171	43.631763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213396
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213396
SCANS=1913
77.039307	313.428864
79.054459	366.739288
94.066498	128.039459
118.068573	115.421867
206.093109	106.696259
310.123016	505.009766
361.150604	173.077499
362.139221	210.053436
363.166473	113.002594
364.156586	2315.152344
375.165405	186.899445
387.160675	1287.735474
404.187653	7952.224609
406.622375	14.289797
422.196777	1479.290771
423.188538	134.781052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213397
PEPMASS=409.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dhp-218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(P2(=O)OCCCO2)C1c1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C18H21N2O7P/c1-11-15(18(21)25-3)16(13-7-4-5-8-14(13)20(22)23)17(12(2)19-11)28(24)26-9-6-10-27-28/h4-5,7-8,16,19H,6,9-10H2,1-3H3
INCHIAUX=GSWINTXYUFHJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213397
SCANS=1914
32.033482	11.0
33.406147	12.0
43.006687	139.0
43.018394	216.0
49.294922	11.0
71.634102	101.0
79.021431	117.0
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86.305145	11.0
99.045029	79.0
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101.005341	107.0
103.02153	105.0
107.086044	82.0
115.053062	95.0
119.083763	36.0
122.673637	20.0
132.4422	11.0
132.912567	11.0
138.540604	11.0
139.077225	72.0
142.065918	87.0
149.036499	100.0
151.073929	72.0
154.285706	11.0
157.090012	131.0
165.054642	85.0
169.084259	123.0
170.05983	77.0
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180.149002	11.0
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184.074234	69.0
194.085434	275.0
195.110916	41.0
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207.103531	108.0
208.058456	108.0
208.100494	193.0
210.113754	101.0
211.086731	429.0
220.005585	50.0
221.113541	136.0
222.868591	11.0
223.096085	75.0
229.76532	29.0
234.113831	88.0
234.121033	77.0
236.132355	319.0
236.677734	27.0
244.460602	11.0
246.596756	11.0
247.040909	102.0
247.436035	13.0
251.354904	11.0
252.988525	86.0
254.873108	20.0
257.046631	70.0
258.058197	206.0
259.075165	122.0
269.105438	64.0
273.048889	97.0
274.048859	278.0
275.087372	14.0
275.113403	41.0
288.06424	243.0
288.082306	44.0
295.716309	11.0
297.084503	60.0
299.091125	102.0
301.082703	113.0
303.091827	85.0
305.107635	109.0
315.088959	414.0
316.091522	385.550507
316.100311	885.596008
316.115692	91.0
319.062988	78.0
322.178986	11.0
331.114655	82.0
333.103394	202.0
336.186768	56.0
339.182587	80.0
348.367004	11.0
356.967529	11.0
366.069489	11.0
391.150024	118.0
394.636749	11.0
399.493896	11.0
408.411346	53.0
408.624023	11.0
445.791321	11.0
475.628693	11.0
538.450562	11.0
555.019958	11.0
558.533203	11.0
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612.111389	11.0
640.82196	11.0
644.405212	11.0
646.687805	20.0
686.602295	11.0
704.462646	11.0
920.15332	20.0
1112.085571	12.0
1123.658936	20.0
1160.899414	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213398
PEPMASS=298.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=duloxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
INCHIAUX=ZEUITGRIYCTCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213398
SCANS=1915
23.620327	11.0
38.99231	11.0
42.034794	153.0
44.050098	1095.0
52.451332	11.0
58.996445	112.0
62.540516	11.0
91.053841	104.0
96.357826	11.0
97.010941	273.0
99.616364	11.0
103.490738	11.0
115.054741	224.0
115.074959	30.0
124.037743	78.0
129.069901	531.0
133.173431	11.0
154.078979	60.0
167.086716	133.0
181.062927	75.0
183.08046	63.0
189.066193	38.0
207.300217	11.0
239.051575	53.0
247.485443	11.0
256.862854	11.0
326.126465	11.0
407.976624	11.0
410.454803	11.0
454.52182	11.0
514.323669	11.0
529.638123	11.0
529.710449	11.0
595.639221	11.0
634.333984	11.0
691.830566	11.0
711.432983	11.0
810.419739	11.0
1122.416748	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213399
PEPMASS=333.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW 245C [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213399
SCANS=1916
20.381144	11.0
25.789993	11.0
27.219425	11.0
50.299038	11.0
55.952126	11.0
102.801651	11.0
138.496246	11.0
141.910583	11.0
156.509827	11.0
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236.308182	11.0
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266.127594	11.0
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368.501556	11.0
398.402222	11.0
502.650665	11.0
557.90979	11.0
712.271057	11.0
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781.776245	11.0
807.168091	11.0
816.870911	11.0
827.806213	11.0
833.201416	11.0
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870.976135	11.0
884.563293	11.0
1014.799011	12.0
1104.22229	11.0
1108.736084	11.0
1132.943848	20.0
1227.388062	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213400
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW 245C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213400
SCANS=1917
39.022717	50.402782
42.034218	607.419678
44.050129	132.349838
55.054703	713.339294
56.049675	171.779968
58.065235	168.448273
65.037605	128.381409
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80.050316	42.780064
81.07003	4689.059082
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82.065773	269.255096
84.043793	239.457733
85.100609	48.322437
86.06076	61.890778
91.054298	272.558777
93.070045	1125.109131
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96.080414	329.028992
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101.034668	134.197998
105.070625	414.786041
107.086525	98.548897
109.102463	92.264008
110.095787	73.123741
111.054596	71.529411
112.11203	1164.953735
112.124367	16.18243
113.034477	3108.009521
114.029762	87.864113
115.050041	170.694336
119.085876	145.813629
120.079948	117.982307
121.065681	129.555008
121.10083	1734.151855
121.111389	74.554573
122.095825	134.120804
123.079742	105.660347
123.116554	504.917694
124.11235	1950.704224
125.071709	63.434929
126.090775	30.060751
126.127838	80.833633
127.050049	91.753052
133.101074	201.221588
135.11618	62.24646
138.090958	152.146408
139.049042	232.836395
140.106934	179.321838
147.115753	43.793369
150.128555	94.995338
152.107346	854.315674
152.140106	26.775936
153.066254	139.235184
154.122177	145.781342
166.084869	60.217503
167.079926	294.559906
170.11763	852.211792
178.120728	62.50164
182.152954	78.813599
183.113098	497.696838
187.088959	131.498642
192.065887	61.44088
193.094727	85.982742
195.109695	173.376465
197.129715	493.281219
205.096771	404.778259
207.11412	128.937332
211.107056	1094.882324
213.122284	246.563293
223.107925	198.548218
223.14328	48.731728
225.123779	555.151978
226.113937	10.208817
244.206772	357.575195
251.138321	76.963806
262.217346	112.754181
267.170258	64.70369
273.158752	81.887962
288.19458	98.226242
305.217377	57.04636
315.203522	380.907501
315.209961	130.974136
333.218231	215.669861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213401
PEPMASS=315.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213401
SCANS=1918
39.899799	10.256437
55.054672	116.148727
56.051235	121.060867
70.065079	323.947052
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79.054939	53.701298
89.037941	132.821503
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99.092056	254.845215
101.041359	100.789894
102.045967	147.073532
103.054108	832.745972
115.05442	8500.206055
115.066597	55.904602
117.069885	3347.615479
117.083389	138.989685
128.061264	731.806152
130.04187	283.997925
131.049194	591.117737
135.044632	301.909851
141.069885	116.141449
142.079178	186.641495
143.049011	856.603882
144.059052	75.374504
145.064377	492.787598
149.058121	48.372013
156.057281	560.289246
157.100677	446.594299
159.04303	316.428528
170.070068	66.602776
171.04454	260.477539
172.052063	521.252319
173.05957	30918.011719
173.074478	119.061653
173.442657	33.793285
185.096436	805.249512
186.06926	114.373016
187.071518	174.442841
187.077194	164.051483
187.111557	42.671719
215.106873	1435.988037
301.188995	56.283058
316.210632	108.731949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213402
PEPMASS=470.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dactolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21
INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213402
SCANS=1919
443.186249	66.809685
454.163513	302.228058
455.174072	595.445251
470.197784	4993.553223
470.251129	21.594296
471.24762	19.373274
472.194092	50.07523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213403
PEPMASS=371.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetomilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213403
SCANS=1920
63.023403	757.170288
67.017174	64.807373
81.03373	236.636322
90.034065	8683.416016
90.044495	164.334366
92.979874	155.082474
106.994957	1406.752808
132.99704	346.009155
134.005997	12540.254883
134.02507	89.85643
135.031189	1651.319092
136.000671	151.338669
136.021454	1406.877319
152.017136	195.131668
163.063309	555.042053
191.093521	901.827026
242.049805	114.797989
255.059586	328.897095
268.028687	230.844803
270.04538	1098.901245
271.086121	67.599403
280.066528	136.570923
281.037598	591.475342
281.0755	393.346222
283.053589	2374.535889
284.070129	62.097862
297.069153	2484.30249
297.081726	126.908211
299.049347	95.847229
299.06488	117.190933
299.083832	975.895813
325.101562	12421.839844
325.121277	130.551819
325.848755	32.879375
327.044891	514.46582
343.073944	189.699158
343.110962	261.710846
371.105896	1501.407959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213404
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213404
SCANS=1921
51.024635	108.829391
55.055504	122.095894
59.047878	82.170609
77.038071	907.00354
79.054337	1732.390991
91.054604	508.740967
103.054047	1780.961548
105.056358	53.298882
105.069237	31855.626953
105.080627	188.450821
118.064865	474.873077
119.071976	3131.552734
128.063156	98.669991
129.070038	868.734802
132.081085	400.539215
141.057892	107.871727
144.078995	118.011208
154.067703	97.128273
155.073792	171.967621
156.080032	2104.129639
158.097519	118.330009
160.073242	103.393524
170.061371	195.617691
170.096497	132.637604
172.0755	733.2229
174.091003	3074.890625
174.106735	56.445824
184.075851	2964.58374
186.079758	86.074722
197.069199	378.409027
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198.090454	544.363586
199.085876	1128.480469
202.085541	7425.075684
212.094193	1377.532959
213.09053	103.042343
215.083206	142.734741
217.097458	1176.362549
224.108292	167.777084
230.104492	1155.769897
238.122864	152.914062
242.116333	89.861771
256.111023	65.361145
256.132965	1485.285034
257.119415	117.830635
258.127991	291.49939
260.127777	188.646317
273.133362	124.382317
274.12149	1120.349121
274.143921	182.997498
286.118988	501.726746
286.146881	239.785797
288.125153	347.494385
303.149658	24942.400391
304.504822	10.372354
305.161957	328.615173
317.168671	70.425903
321.159821	23234.15625
321.181488	200.506912
322.121307	53.511833
322.891235	27.765877
323.156677	52.966862
323.176575	131.871735
323.36554	23.425903
375.206238	65.521042
393.21756	17689.802734
394.330139	33.564137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213405
PEPMASS=407.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB281832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1nc(Oc2ccccc2)ncc1
INCHI=InChI=1S/C22H19FN4O3/c23-16-8-6-15(7-9-16)20-21(27(14-25-20)17(12-28)13-29)19-10-11-24-22(26-19)30-18-4-2-1-3-5-18/h1-11,14,17,28-29H,12-13H2
INCHIAUX=ZDKIAVFEUPUCMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213405
SCANS=1922
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124.056503	722.977722
128.049118	509.932007
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187.066101	3812.023926
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240.056519	675.889343
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335.053436	11.372936
335.133942	40.282467
335.985535	29.015446
407.151947	4014.009033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213406
PEPMASS=498.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tebipenem pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12
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INCHIAUX=SNUDIPVBUUXCDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213406
SCANS=1923
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382.125427	50.977367
384.104828	1164.184326
468.162048	218.94072
498.174011	297.453552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213407
PEPMASS=505.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IZEKFCXSFNUWAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213407
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377.216644	56.999836
385.245178	923.772522
387.22525	86.497833
399.262634	91.844864
400.264404	58.009705
404.237946	187.411057
405.244019	148.86322
412.2724	152.736893
416.264435	285.032379
417.237427	102.106148
417.266876	150.310486
420.235626	473.534363
422.253479	457.536713
425.281647	20.641272
429.273712	941.029602
441.27298	60.515701
442.282898	129.285934
443.28772	137.28154
460.290741	1003.976257
461.289825	93.814323
487.314087	736.227173
488.294586	71.885361
503.312317	82.784218
505.056976	42.771488
505.129578	16.559792
505.18222	65.201103
505.252075	84.872826
505.280212	91.132851
505.300354	289.717102
505.325256	60661.933594
505.351837	779.448608
505.456757	40.807186
505.774628	12.861181
505.818146	15.250105
505.988098	37.110722
506.290436	31.28302
506.575928	40.077606
506.700317	19.720383
506.714508	45.496872
506.737457	29.369411
506.990417	10.925423
507.116089	37.011089
507.213135	14.674251
507.352905	106.51593
507.372467	49.577972
507.399506	23.975687
507.773682	23.334272
508.387024	21.04118
508.586609	11.511468
508.787079	13.988139
509.266724	12.573036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213408
PEPMASS=383.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
INCHIAUX=JCCNYMKQOSZNPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213408
SCANS=1925
43.017498	41.486145
55.054203	29.592916
58.063995	118.349464
67.041275	52.012402
80.048714	230.684509
82.065071	395.223511
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116.062195	75.183121
116.071449	85.384964
126.054443	284.074554
130.064484	89.806686
130.076492	97.427254
132.081345	78.397453
143.084137	51.103783
192.081848	43.6329
214.040161	268.802979
216.036804	66.899994
227.050568	56.832508
228.055954	400.130249
231.103729	67.048111
232.107895	202.410889
240.054092	43.2048
243.104218	88.396217
244.110001	139.759781
245.119858	236.747223
248.096756	71.442696
252.058578	43.344711
253.064987	285.064362
257.12204	152.300964
258.12738	597.019653
259.135193	3527.71167
266.073334	752.162842
267.08136	4307.313965
267.10257	70.58873
268.102997	42.848888
270.058044	252.414154
272.053558	34.279129
278.076477	65.032082
279.081207	742.494141
279.090393	64.518898
281.096283	2544.689697
281.115662	78.972527
282.088257	149.556763
282.116333	181.617783
283.065582	263.831421
283.09314	412.390656
287.121155	23.644938
292.088593	491.587952
293.086578	51.350128
294.069733	16.762707
294.104767	3380.168213
294.123627	59.268661
296.101166	872.321045
296.115814	35.88905
296.121979	57.645561
301.136017	71.021255
302.138947	716.35907
309.116455	154.684067
311.133118	336.894104
320.084595	22.158955
322.087463	636.856934
337.110077	21118.232422
337.13504	355.142029
337.153503	26.422037
338.097534	130.809677
338.579651	14.951068
338.99881	17.48258
339.093231	27.501177
339.119934	298.78421
339.162506	1003.392334
339.27359	21.722496
341.162781	130.631104
348.185425	64.135727
349.185089	35.133572
355.120117	512.749329
381.140594	44.822678
382.88559	15.031707
383.152466	6695.397949
385.161896	23.039679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213409
PEPMASS=470.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nefazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(CCCN2CCN(c3cc(Cl)ccc3)CC2)c(=O)n1CCOc1ccccc1
INCHI=InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
INCHIAUX=VRBKIVRKKCLPHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213409
SCANS=1926
41.039261	47.093746
44.04945	47.181152
51.023655	58.667976
56.049335	4968.495117
56.056194	113.286972
70.028664	256.13739
70.051727	129.280624
70.064827	415.729431
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77.0383	689.915527
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93.069473	808.987
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97.039436	85.727005
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103.053253	248.133316
103.066208	22.485327
105.066879	60.965263
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121.064217	1179.020508
124.049828	169.54126
125.069122	145.052216
126.065346	1794.438843
136.086624	25.069685
138.06485	197.017807
138.102158	714.619446
140.08165	1467.120361
152.0811	307.286621
153.089584	1283.989746
153.095093	127.780563
154.097717	2694.893311
154.123337	20.856342
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180.112411	2347.403076
181.121124	819.387939
195.062408	15.800498
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235.098404	63.03532
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239.110947	60.962891
246.124084	4834.598145
274.136627	72.707092
274.155579	32460.433594
274.174805	230.711166
274.634674	11.16154
275.376251	26.468967
275.927185	35.496948
276.103577	18.964027
276.169098	82.442665
276.552521	13.797708
317.197693	16.22662
470.211578	126.401176
470.231232	8514.558594
470.25238	159.649002
471.836609	31.931356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213410
PEPMASS=425.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9372739 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1N(C)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
INCHI=InChI=1S/C25H26F2N2O2/c1-18-25(31-24(30)28(18)2)13-16-29(17-14-25)15-3-4-23(19-5-9-21(26)10-6-19)20-7-11-22(27)12-8-20/h4-12H,1,3,13-17H2,2H3
INCHIAUX=FQSDVGNRPHHQCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213410
SCANS=1927
27.705374	15.020683
56.049492	342.226471
69.070244	65.513412
70.064331	105.91468
77.038551	55.917347
79.054428	179.613373
81.056099	71.16185
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91.053543	119.105751
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101.038231	38.064556
103.055252	63.07235
106.06382	40.864265
107.074074	104.480972
108.080437	350.698639
109.044594	20568.626953
109.053017	146.811401
109.057442	99.521568
109.091248	49.103477
109.99218	17.539522
110.095901	15412.47168
110.108398	112.463753
110.18293	40.925671
110.741974	10.348671
111.279999	19.715042
121.044426	688.530396
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121.088013	51.174038
122.096458	509.300629
123.060699	130.38739
123.092407	82.516487
124.111427	46.264782
127.054161	2949.651611
127.990387	20.26827
128.069824	17.701927
133.044785	239.656067
134.095718	125.781784
137.107513	92.781433
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145.04538	166.340652
145.064835	644.192932
146.051895	2166.114502
147.043289	67.562073
147.060242	17286.173828
147.070297	246.754211
147.078491	114.831581
147.732193	17.021809
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183.059479	61.368393
195.112091	310.966492
203.063782	170.794266
203.069275	71.346497
209.128983	71.945412
214.055847	11.512036
215.066849	70.434258
217.080826	397.046326
221.130341	52.954212
243.09874	839.432373
300.160431	93.544189
357.912018	26.624826
366.188232	397.679169
367.196594	44.512451
381.214233	95.291191
385.156891	10.642797
425.203339	3723.946289
426.8237	11.049475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213411
PEPMASS=462.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-754807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)Nc2cnc(F)cc2)CCCN1c1nn2cccc2c(Nc2n[nH]c(C3CC3)c2)n1
INCHI=InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)
INCHIAUX=LQVXSNNAFNGRAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213411
SCANS=1928
65.038742	66.855148
67.041275	44.047592
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77.038139	467.387512
78.033424	105.730286
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104.035713	81.723404
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120.080307	57.877285
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134.058609	71.026871
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172.055862	38.014183
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187.100266	88.102669
197.068802	55.080082
198.06369	101.711098
198.08934	956.498718
207.091736	137.478531
207.097839	51.096684
212.094849	133.042099
215.129211	64.750229
216.123581	346.730682
224.077728	59.163879
239.103699	452.448425
239.110168	78.635002
241.119492	15.481351
256.128967	109.052177
268.13382	74.268028
280.156921	43.280434
294.170776	48.032421
322.072266	44.122379
322.140381	65.004005
322.15097	136.732849
322.158661	203.034958
322.177826	60305.023438
322.199463	928.885071
322.468323	20.287086
322.709595	31.109333
323.155396	21.120537
323.16568	182.495636
323.198639	83.619781
323.419128	15.529982
323.489716	17.495907
323.728912	28.49865
323.877228	26.81633
323.888184	20.2131
323.944489	22.72336
324.152893	16.747822
324.344208	19.37007
324.421631	17.621119
324.734711	18.74646
350.169495	291.220978
351.169952	124.280922
351.177124	121.499611
462.21579	572.091064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213412
PEPMASS=443.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD9496 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F
INCHI=InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)
INCHIAUX=DFBDRVGWBHBJNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213412
SCANS=1929
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118.102188	29932.0
118.115799	302.0
118.127426	57.0
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118.866013	49.0
118.874573	42.0
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120.246727	50.0
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326.087433	99.037498
326.099976	1757.550049
327.532349	33.0
330.332397	20.0
354.127716	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213413
PEPMASS=377.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imigliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CCCC(N)C2)c2c(n1)n(C)c(=O)n2Cc1ccccc1C#N
INCHI=InChI=1S/C21H24N6O/c1-14-10-18(26-9-5-8-17(23)13-26)19-20(24-14)25(2)21(28)27(19)12-16-7-4-3-6-15(16)11-22/h3-4,6-7,10,17H,5,8-9,12-13,23H2,1-2H3
INCHIAUX=UWSKGQJKQNVRJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213413
SCANS=1930
50.260685	94.0
67.041267	83.0
81.051407	143.0
81.058479	113.0
82.064117	387.0
84.081093	93.0
99.091652	109.0
108.0681	137.0
116.049393	245.0
134.04834	105.0
135.079544	114.0
149.092026	132.0
161.093491	50.0
163.072601	660.694763
167.165741	28.0
167.86908	95.0
174.089386	119.0
177.090424	208.0
178.083466	218.0
178.10556	122.0
189.090637	156.0
191.0914	184.0
201.074554	85.0
201.090424	344.0
203.090775	166.0
205.105606	69.0
215.092239	461.826141
215.654572	11.0
216.10025	544.0
224.235275	53.0
225.865753	31.0
227.101944	92.0
228.116104	63.0
229.108734	416.0
243.124542	205.0
244.131134	1545.541992
244.839096	52.0
245.116882	45.0
245.906845	11.0
287.366058	11.0
297.279877	11.0
306.136841	657.0
332.147522	89.0
332.158966	84.0
351.961639	57.0
360.143951	49.0
360.182892	4109.089355
360.215027	208.377777
360.519592	12.0
360.883514	24.0
361.289398	14.0
361.369995	24.0
361.901642	26.0
363.031921	59.0
377.213562	284.0
378.232117	121.166664
380.016937	27.0
458.703552	11.0
483.118408	11.0
504.109924	11.0
611.840942	11.0
632.683167	11.0
632.773987	135.0
895.972473	11.0
904.171265	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213414
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2
INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213414
SCANS=1931
39.023163	96.966133
43.017517	296.293274
43.053894	159.32048
44.049706	897.711487
55.018051	332.375397
56.049213	103.836365
57.034157	125.443726
59.048996	32942.652344
59.058189	262.167511
59.272465	77.234962
68.04969	439.59314
69.044144	74.735008
70.064972	2153.109863
72.04438	893.225647
79.053642	116.845688
80.048691	89.332542
84.055168	86.718407
87.092369	129.30249
96.080994	707.493225
98.059334	985.97699
130.085785	1326.363647
156.101776	52.033298
157.103607	182.723007
174.089157	92.484589
177.0755	414.688507
186.087189	498.449585
191.091232	87.044418
202.083984	415.254669
203.091751	961.699341
204.0755	571.508667
206.078903	527.64447
220.09494	139.779312
221.103592	7938.256348
230.103806	67.98732
231.086853	2025.247314
232.10611	207.704788
234.108704	75.752266
243.085876	92.119484
245.102859	1467.025879
245.120132	40.557598
246.126953	74.600296
247.119293	24366.349609
247.142868	28.881132
248.002319	39.216354
248.077515	48.702702
257.103088	524.286377
257.117432	39.256771
273.134857	4217.940918
275.113373	187.723541
275.147644	73.630966
287.137726	694.523926
288.144928	3600.9729
290.160858	24529.076172
290.181305	80.682259
291.437653	10.980797
300.146759	404.347076
305.180267	55.842354
316.177338	2081.428467
317.172943	171.729691
326.16153	528.841003
328.140442	136.659317
333.156067	111.492416
343.161621	266.945343
344.171143	1458.036987
358.187347	827.88562
360.168121	454.241333
362.871307	32.947441
375.179993	41.298397
376.197906	29521.5625
377.862518	72.428337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213415
PEPMASS=342.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENETHYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
INCHIAUX=NMCHYWGKBADVMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213415
SCANS=1932
39.021866	249.491653
39.024971	85.292686
41.038837	339.48526
41.158199	119.170753
42.033539	212.206375
44.049149	245.977554
48.556187	72.485893
54.034607	282.131622
65.038277	2473.059814
66.033737	117.983315
67.028412	65.723999
69.044411	744.645081
71.060295	802.208618
83.061676	110.67971
90.990608	120.127083
91.027405	154.844696
91.043221	164.824097
91.054001	188828.90625
91.065414	5686.687012
91.330856	560.539856
91.336868	490.771576
91.625435	15.690628
91.667305	48.182285
91.7481	31.281771
91.826431	38.127087
91.932808	13.663028
91.96077	45.364571
91.97197	25.281771
91.981743	57.64595
92.000374	69.474976
92.02742	51.828629
92.186401	21.552626
92.248177	46.707314
92.32457	34.972401
94.040123	131.939026
95.059395	2031.539551
105.043816	119.889595
107.059891	497.911926
108.056	889.012939
110.070847	714.839355
112.086784	1114.847412
119.085281	4614.375488
121.039024	154.839554
121.061981	104.900513
122.070778	1660.988892
122.084953	92.281769
123.056351	323.231049
124.050179	1796.244019
134.070786	1574.945557
136.08783	972.250427
147.067764	160.121323
148.073792	271.11554
149.045364	146.801025
150.064667	800.1073
163.060333	218.353043
163.098236	1746.104004
181.071472	4352.722656
207.087357	18048.058594
207.102966	86.695778
208.346115	20.453142
224.113892	8273.911133
342.191895	2010.97998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213416
PEPMASS=363.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(O)O)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C15H23O8P/c1-8-3-4-10(9(2)7-8)22-15-14(18)13(17)12(16)11(23-15)5-6-24(19,20)21/h3-4,7,11-18H,5-6H2,1-2H3,(H2,19,20,21)
INCHIAUX=REYFOMFKDYYVKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213416
SCANS=1933
39.02396	129.619843
43.017769	192.591934
53.038475	534.58075
55.053818	283.848785
57.034157	349.123077
65.037918	233.824539
65.042336	114.617157
67.053909	2989.37793
71.04863	794.810181
71.05928	72.586449
81.03318	1098.734375
81.040413	68.257095
82.987762	125.011208
83.049126	486.16745
95.048744	6580.548828
95.06073	73.519432
107.049957	309.250885
109.003365	82.212257
121.004707	1596.522339
123.013626	94.737419
123.020538	764.70929
123.043465	3689.900391
123.055672	140.904831
125.058418	101.106133
129.009277	210.687103
133.005524	119.474838
135.020355	2715.139893
137.035889	311.513458
139.014435	465.787994
141.010986	213.44693
145.004562	136.860489
146.071686	132.111862
147.020111	1082.183838
157.103394	89.223465
159.019485	699.999207
161.095184	194.474838
163.015427	856.725952
165.028275	78.044594
177.03154	1272.820923
181.026169	208.022415
185.094757	125.301697
187.015762	1071.80896
193.022064	102.340805
205.02565	2506.289062
209.096024	189.988785
223.036499	2974.744873
227.107407	234.044601
241.043945	187.038864
291.07608	95.435722
362.243561	76.301697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213417
PEPMASS=370.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURICAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)N(CCS(=O)(=O)c1ccccc1)C(C)C
INCHI=InChI=1S/C18H31N3O3S/c1-5-20(6-2)13-12-19-18(22)21(16(3)4)14-15-25(23,24)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3,(H,19,22)
INCHIAUX=OSTGVQSWUXGHKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213417
SCANS=1934
42.033897	457.939209
43.017498	63.854065
44.049385	12210.397461
44.055763	101.224869
45.033867	85.081436
51.022961	357.88266
55.028717	202.044952
56.036243	1500.821167
58.064911	310.727173
63.276176	23.544565
69.045097	205.291748
70.028564	3266.682373
70.064758	775.873962
71.059845	321.122192
72.044502	43.534176
72.080467	7284.554688
72.089455	260.989563
72.783241	12.54353
74.096527	195.429184
77.038269	14996.732422
77.047462	216.11351
79.053619	327.281281
82.064972	122.304001
84.043732	547.133728
85.00634	35.040932
85.039085	252.285385
85.084572	118.932365
86.046906	23161.888672
86.058716	356.960297
86.081459	69.59761
86.095757	436.940155
86.125	19.022089
86.863953	33.201519
87.045044	96.438904
87.068321	88.546608
87.091286	1448.084473
90.984436	2994.8125
94.041634	55.894192
95.04892	1037.780029
97.074959	573.423462
99.055397	4453.965332
100.111832	16926.087891
100.118347	175.958771
100.124001	63.420231
105.044479	1081.942993
105.069855	359.539001
113.070374	12110.050781
113.082245	195.962448
113.939629	11.960301
114.07029	234.941666
114.086403	110.284134
114.092018	56.355976
115.086372	17585.09375
115.10244	120.739189
115.121262	106.276573
115.694611	16.58502
125.005798	602.806396
125.10688	65.804947
127.086174	4231.822754
129.064972	2166.054199
129.102386	263.818268
133.990158	71.225098
141.000015	7389.623535
141.015152	178.546967
141.108536	67.546265
142.996948	144.46257
143.117783	32215.654297
143.133942	225.30217
143.690567	13.550296
155.118546	555.247925
169.031357	4193.887207
170.0289	46.773567
186.058533	400.634949
212.037766	2717.829102
212.053192	65.781166
214.03183	140.874786
228.104904	446.539246
255.062759	147.271103
255.080032	28107.916016
255.098221	179.96846
255.304077	18.20887
255.391632	41.896965
256.091766	99.400826
256.125092	45.012848
257.075073	613.424683
297.127258	36592.269531
297.148163	242.978882
297.262756	45.817566
297.626587	37.686058
298.337524	32.471458
298.496002	29.956638
298.778168	16.123991
299.121948	1205.468628
299.53717	15.328994
370.202667	117.377777
370.2164	1404.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213418
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213418
SCANS=1935
42.034889	107.19532
53.04121	115.398132
80.051743	68.111008
91.053535	87.284271
93.056786	82.478432
104.066338	63.836624
105.042908	114.575996
108.044708	237.426773
108.845398	13.486938
117.057182	71.014084
118.064964	833.37323
119.07605	81.031075
128.048935	98.860077
130.039719	44.139717
130.063171	54.091522
133.087402	118.42627
134.060898	62.691277
145.076233	2489.652344
147.056213	248.696213
148.074265	86.769501
149.070862	342.748505
155.060089	492.768005
157.074219	26.448956
158.046799	249.321426
159.090424	230.549362
160.038254	712.755554
161.070343	139.733688
172.063232	98.576698
173.07048	12333.103516
173.083267	83.728867
175.085999	4702.026367
177.103638	336.967499
188.094147	475.68515
189.103668	109.876106
200.081268	95.326653
201.065323	15889.583008
217.078964	198.809143
218.092148	31858.308594
218.10936	264.548065
219.03717	19.174679
229.097427	344.774658
246.079269	84.872986
246.123016	1249.647339
273.080383	88.056419
274.098999	283.14801
276.075745	203.654938
277.100159	34.171696
288.114227	113.670418
290.092865	1870.410156
292.111328	70.545967
302.093201	343.436035
304.071625	1577.937256
306.123352	1417.294434
306.134949	40.463509
307.108398	271.658478
316.109619	66.277565
319.094177	273.539276
319.118561	300.143127
320.137665	90.961609
332.102875	572.325806
334.101074	75.968864
334.118073	25983.693359
334.139526	182.348831
335.375	29.410215
349.12851	166.938644
351.148865	91.195007
362.149994	736.129944
379.175293	1884.396729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213419
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213419
SCANS=1936
79.053917	123.002052
81.043449	81.895432
156.066757	66.309517
174.10321	58.596321
189.071136	36.549679
206.095917	128.070633
218.097519	71.203613
309.138031	33.599995
310.122314	488.204254
310.149139	55.897144
311.138855	82.461266
325.134888	18.386412
337.144562	47.543541
346.121124	35.332233
349.146271	39.280727
360.150696	181.707535
362.141846	19.085564
362.153778	42.137798
362.166199	265.554688
363.146484	124.910202
364.155945	2432.318604
372.136108	303.569458
375.160797	387.511658
377.173096	51.057995
386.151001	167.23999
387.160461	1265.389526
388.155487	182.821335
389.177032	62.590221
404.186218	8748.365234
404.212128	119.012245
405.257568	31.858978
406.227325	31.394953
422.196228	1413.465576
422.248535	51.221378
423.192383	36.81707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213420
PEPMASS=298.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=duloxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3
INCHIAUX=ZEUITGRIYCTCEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213420
SCANS=1937
44.049603	1501.626221
44.056911	117.231705
44.978546	88.218834
97.010803	333.978668
123.023392	92.454948
127.055504	114.47628
129.06958	276.699524
154.076965	107.248985
157.063828	114.853989
183.091873	68.120262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213422
PEPMASS=333.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW 245C [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213422
SCANS=1939
47.364105	11.0
194.93959	11.0
248.866287	11.0
453.243652	11.0
509.002258	11.0
622.12439	11.0
751.34845	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213424
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW 245C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCC1C(=O)NC(=O)N1CCC(O)C1CCCCC1
INCHI=InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)
INCHIAUX=ZIDQIOZJEJFMOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213424
SCANS=1941
41.038395	109.470001
42.034187	443.795532
42.038578	46.01239
44.050068	63.830971
55.053837	309.776031
57.033749	55.994289
57.058598	30.886341
57.06953	113.220818
58.028599	30.596964
58.064774	69.311691
64.031898	11.960641
67.053848	1455.901733
67.06131	85.15493
68.049927	307.000244
69.068985	322.485687
70.064377	262.382355
72.080574	72.987839
77.038757	168.358597
79.05368	1249.321533
81.069473	3993.232666
81.076973	197.022797
81.08345	19.645166
82.06414	214.336853
83.086273	67.184319
84.043648	104.602867
85.039772	98.04393
91.054703	167.097305
93.069588	1263.578735
94.064934	20.057062
95.085526	1196.683105
96.080353	285.842621
97.065361	132.579453
97.100502	44.193218
99.019341	166.410355
101.034531	55.817738
105.071022	140.972046
106.064323	30.266302
107.084221	56.920734
109.100105	70.211159
112.111496	1316.80481
112.121872	58.175987
113.034523	2713.693604
113.071594	28.216055
115.050301	47.401009
120.081009	93.953682
121.065674	30.758461
121.101074	1134.531982
122.096184	92.346588
123.081177	160.048141
123.11705	374.10257
124.111984	1277.458252
125.070908	57.059593
126.128159	113.960556
127.049156	69.48922
131.083649	69.172974
133.09903	167.703796
134.006256	29.157751
136.12265	54.462975
138.09227	128.971252
139.050293	391.621887
140.107193	271.28775
141.066055	52.19738
145.075455	85.245071
145.100906	73.677727
147.117355	52.364109
149.131638	65.543465
150.091812	68.893776
150.128098	196.592178
152.10672	540.218628
153.064407	320.978851
154.121613	29.100227
157.098465	39.052219
165.064987	101.4618
167.081863	512.837463
167.116302	15.551937
170.11705	381.281006
178.085205	94.302513
178.120956	48.198822
179.11853	72.831795
180.139542	22.315386
182.151672	35.465591
183.113327	269.454712
187.086151	86.827599
192.133408	71.971001
195.112503	111.841583
195.117249	26.580776
197.130508	331.130219
205.096024	152.321884
207.110962	67.046165
211.107162	936.770203
213.123047	334.566376
221.131256	14.684914
223.107361	184.915771
225.123688	625.663208
241.115387	30.902948
244.205124	275.654907
251.140564	92.290573
253.156418	126.942276
260.196838	44.843903
262.215668	162.921844
280.219757	33.658993
287.215607	26.768665
288.197937	66.764343
315.206482	258.533081
333.218872	103.792099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213425
PEPMASS=315.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213425
SCANS=1942
56.04892	104.99128
70.066551	281.078125
79.056801	73.120407
91.05423	903.491455
99.09066	320.437439
102.047104	244.96637
103.053673	956.297424
103.063187	78.307541
105.070961	86.589661
114.045959	212.517487
115.054146	8766.756836
115.061989	24.218304
115.068512	91.039124
116.186409	27.859863
117.069695	3005.039795
128.061783	742.14679
130.040985	213.44902
131.049973	333.780243
131.084885	55.717915
135.043915	603.310059
141.068451	75.579216
142.076401	538.219299
143.049911	697.681885
143.062668	64.607819
144.069168	60.222042
145.065475	46.340714
152.058044	84.643372
155.060486	79.811432
156.058655	182.168457
157.06427	559.998657
157.102646	566.245483
159.044678	673.355591
170.074844	45.4263
172.05162	516.723267
173.059174	36842.882812
173.073822	88.863762
173.335907	29.168291
173.925919	17.240839
173.935196	32.287861
174.14949	28.676416
174.169022	20.325764
174.253571	12.343994
174.301422	25.628855
174.347321	35.172333
174.383774	16.855047
185.060699	121.376205
185.096191	568.340393
186.067337	508.767395
215.106476	1249.768433
316.212585	45.350098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213426
PEPMASS=470.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dactolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cc5ccccc5nc4)ccc3ncc21
INCHI=InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
INCHIAUX=JOGKUKXHTYWRGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213426
SCANS=1943
327.123718	58.616188
443.185272	31.44553
454.163177	216.348022
454.169617	42.274864
454.207153	21.605341
455.172791	790.72998
455.221954	22.469175
457.170959	15.918218
470.197632	5940.575195
470.219025	35.186104
470.224976	40.313213
471.255402	25.400785
472.209381	38.047543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213427
PEPMASS=371.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetomilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213427
SCANS=1944
63.022495	789.578369
78.034302	148.523956
80.810555	58.419594
81.03231	501.493408
81.068466	102.962563
81.986946	99.609848
90.033577	12029.608398
90.043213	206.244781
92.979919	303.814789
106.994774	2009.531128
121.099243	84.20282
123.079124	86.994057
132.996719	280.638031
134.005814	17139.587891
135.030914	2146.315674
136.021164	2517.768311
136.039078	134.587402
138.016479	64.81955
152.015839	595.616028
163.063354	393.84314
181.076904	144.316467
187.146317	28.520273
191.094681	1382.835205
213.046371	76.456757
223.031204	63.993877
241.048279	198.456024
254.051071	664.82196
270.047852	1463.993896
280.066193	219.699158
281.037476	599.641418
283.053497	3288.144043
296.059937	203.966537
297.069641	3414.01416
299.086334	987.114197
309.035278	110.709961
325.10083	17959.416016
325.860291	10.761621
326.118195	69.338959
327.048218	290.808441
327.097137	548.464966
343.074982	73.685242
343.11142	636.844543
343.124084	83.147774
371.105835	1553.439819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213428
PEPMASS=393.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetomilast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(-c2nc(-c3nc(C(=O)O)ccc3)cs2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
INCHIAUX=XDBHURGONHZNJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213428
SCANS=1945
79.053719	79.830528
123.117462	51.451191
349.094177	112.981773
393.089447	55.331516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213429
PEPMASS=791.877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ioxilan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
INCHIAUX=UUMLTINZBQPNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213429
SCANS=1946
28.4587	11.0
61.353481	11.0
68.98288	11.0
74.760422	11.0
84.580116	11.0
84.886612	11.0
113.653694	11.0
126.848389	11.0
145.790634	11.0
157.935257	20.0
175.216263	11.0
260.540283	11.0
339.948792	83.0
344.979889	16.0
362.26828	11.0
369.976562	66.0
371.739899	11.0
404.999207	103.0
436.028778	60.0
460.039001	59.0
512.888184	87.0
528.87384	75.0
530.888428	66.0
561.90387	59.0
572.898254	34.0
573.899414	83.0
575.932983	43.0
579.734802	101.0
602.913269	267.935791
626.808167	32.0
654.346252	11.0
658.450684	11.0
687.829163	73.0
693.285461	11.0
699.818237	11.0
738.547485	11.0
773.852783	91.0
773.8703	62.0
773.905212	56.0
958.255615	11.0
1102.78772	12.0
1233.986328	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213430
PEPMASS=342.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deambp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2
INCHI=InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
INCHIAUX=LHJPLYUWEHXOOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213430
SCANS=1947
45.03347	112.05545
59.012424	235.692627
72.081284	118.868599
79.016983	103.62513
82.004395	332.289398
86.097076	328.9328
92.048798	206.118057
95.012108	115.369026
100.112022	314.577881
115.054779	259.767639
116.048828	235.800232
116.054985	167.389877
117.056114	98.070244
128.047928	106.758064
128.061401	174.523544
129.056931	1927.04248
134.056381	84.962029
139.054138	2128.468262
140.049088	1155.783936
142.065262	494.973724
144.080444	43.029427
152.063309	124.346619
154.064972	10135.430664
155.060913	78.199631
155.072708	17631.9375
155.088058	74.045181
156.043381	162.475357
156.067688	51.960911
157.051712	199.759689
157.391998	31.872004
158.056732	86.019653
160.07402	356.48764
165.056625	276.809235
166.064972	16863.4375
166.082901	47.378338
166.095444	83.09964
167.082458	112.587357
167.088882	97.556801
167.989883	22.045071
168.093231	132.826157
169.085083	191.484879
170.058655	368.068176
170.096436	404.827301
171.081375	190.792358
180.080826	85.990578
181.089432	466.05249
182.059952	1759.621338
182.093903	807.101501
183.034912	58.021397
183.067535	29033.751953
183.083588	248.047699
184.499603	16.964428
186.068283	68.64402
194.059952	10756.673828
197.081116	202.889053
198.091461	38824.542969
198.105392	377.495667
198.212616	28.566891
198.798096	11.501776
198.921829	22.785416
198.999664	41.199326
199.07431	175.763123
199.176697	24.865942
210.05481	240.050003
211.042984	108.11393
211.063095	4785.808594
226.036285	101.668961
226.086548	60851.617188
226.105576	484.535767
226.180344	52.054684
226.531311	52.506638
226.902618	42.177311
226.91069	46.379189
227.437561	12.98459
227.586655	16.366642
227.657928	11.899158
228.499832	24.164953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213431
PEPMASS=327.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=956590-23-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O
INCHI=InChI=1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24)
INCHIAUX=WCKZRLOUKYFJDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213431
SCANS=1948
68.997223	94.996613
72.082207	170.688309
115.054077	401.811981
140.050095	1716.206421
142.065201	1404.949219
165.044952	2175.773926
167.059235	683.710327
170.060715	1062.438721
183.056503	328.420105
193.039154	1005.415955
195.054077	1221.959106
196.050415	189.989838
211.052322	240.455673
213.064178	146.89949
221.034805	6222.48877
237.064972	146.469223
238.060349	531.540405
239.082062	1960.862915
265.021057	81.535286
265.060638	36659.890625
265.079376	120.010162
265.532837	19.474873
282.038361	67.154152
282.087372	17740.533203
282.108185	153.708923
283.106384	86.21344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213432
PEPMASS=363.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remifentanil Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1
INCHI=InChI=1S/C19H26N2O5/c1-3-16(22)21(15-7-5-4-6-8-15)19(18(25)26-2)10-13-20(14-11-19)12-9-17(23)24/h4-8H,3,9-14H2,1-2H3,(H,23,24)
INCHIAUX=GFJKFSFFMHOISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213432
SCANS=1949
42.034107	1650.761841
45.034477	186.656235
53.038597	8691.258789
53.044773	102.507027
55.019348	77.819801
55.054398	646.829468
57.033726	1640.373413
57.04126	52.091488
58.065319	505.748566
59.012989	90.275101
59.049122	5379.559082
59.058502	116.995651
60.04475	70.461548
67.054016	125.574715
71.048859	588.78772
73.028259	58.04388
77.03791	316.514221
81.001205	105.240677
81.008278	28.668972
81.03331	18218.300781
81.044289	127.021515
81.069435	73.292892
82.064819	112.310455
83.049309	1254.924072
84.044258	7639.000977
84.08255	44.800869
84.713791	25.616533
85.064735	1473.50293
85.074028	47.834145
86.059914	232.333542
94.064392	1415.247314
96.046814	55.490421
96.081108	151.167038
102.054688	6932.759277
103.052185	57.033501
106.065308	381.936279
110.060249	509.832489
110.097	550.756287
112.075249	69.866928
113.03019	63.9478
113.059769	36110.652344
113.071861	295.951691
113.739319	12.245553
113.778488	14.837373
113.891586	18.936474
117.057716	78.071381
118.06517	688.406738
125.059296	34.287838
126.055389	97.391083
128.071243	538.718811
130.065414	328.191833
131.072769	414.756042
131.736115	18.854696
142.087021	224.347
144.081955	94.1483
146.096283	11083.513672
146.108673	160.17807
146.782013	19.180414
147.430756	10.801111
150.091583	172.017303
152.073257	72.829506
154.086548	732.907837
158.0961	1407.065918
160.113632	83.600159
170.118607	179.175323
182.080399	238.074142
184.09697	56.047127
187.121185	310.630585
202.123062	1616.1521
203.154022	1526.131104
214.106964	8635.399414
214.919006	17.842461
216.228577	20.146923
243.150269	175.091858
244.14827	55.871784
247.071289	40.246243
247.143845	7510.492676
247.154449	131.809372
259.179749	1180.193848
274.143738	88.784233
275.175262	83.429916
303.170746	463.051941
307.166412	147.98938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213433
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ruzadolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1
INCHI=InChI=1S/C18H19F2N5S/c19-14-4-5-16(15(20)13-14)24-9-7-23(8-10-24)11-12-26-18-22-21-17-3-1-2-6-25(17)18/h1-6,13H,7-12H2
INCHIAUX=LOKBLLCVOKCEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213433
SCANS=1950
43.05476	66.715134
56.049427	2109.007324
56.787506	12.661548
67.041534	89.074127
68.04969	637.321838
69.045502	67.375015
70.064934	1560.442993
82.067482	177.842636
84.080795	14320.913086
84.090874	163.945419
84.149597	21.432611
84.66938	14.09723
85.07827	143.840332
93.04467	60.717628
96.066948	61.70015
96.080635	123.521683
109.045639	52.082069
111.093079	63.389088
113.018456	123.768143
119.061157	54.665356
121.045311	58.938843
127.034637	380.998444
128.029861	116.34124
136.05661	148.406342
140.030457	7150.61084
140.049118	118.997055
141.050888	124.525475
148.031723	58.890083
148.054947	225.926254
153.038651	149.629593
156.06308	570.469543
156.07016	45.441753
168.0616	5603.200195
178.043549	158.105789
180.061722	267.633026
182.07756	71.42395
195.076141	74.836121
196.080719	3831.747559
196.103577	41.492664
197.089813	100.972885
205.113037	40.515583
210.095581	176.99939
223.105072	193.674438
225.119888	17732.394531
225.131699	14.85804
225.138489	151.349503
226.109863	42.876884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213434
PEPMASS=371.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213434
SCANS=1951
42.034439	184.098526
44.049603	1423.242676
45.033375	98.64904
54.034332	110.194855
55.053791	130.752396
56.049431	488.422455
57.070004	1151.808228
58.065052	4151.987793
66.032608	73.875999
67.055	87.450661
69.255463	38.806129
70.065002	1735.780151
71.048737	62.458611
72.080803	1014.201355
74.094803	88.236649
77.039093	118.690025
80.048317	97.357086
81.001076	88.355644
84.080772	6563.433105
84.093498	47.041134
86.096428	2139.750244
86.105217	80.256813
91.054077	2307.397705
91.064781	39.141979
92.048584	164.474991
95.084785	202.982788
96.080162	78.07962
98.096657	5027.755859
99.104668	150.963989
100.111794	8888.40918
100.119003	72.659126
100.125534	62.1651
100.252281	20.343683
103.054375	568.889038
105.057304	97.255463
105.070496	296.877075
106.064911	2312.46875
106.080406	40.908936
112.112106	1179.564087
114.127396	885.394104
115.054115	4557.973633
115.064713	204.845764
116.049469	346.021027
116.06282	339.426422
116.997192	53.602531
117.069778	48318.546875
117.082878	583.897461
117.988419	15.148826
118.064705	2822.552002
118.887489	22.394581
119.079758	42.806648
120.043991	304.951996
121.076416	77.720444
122.059914	392.61731
124.112038	462.556335
126.127403	5425.742676
126.144241	50.544075
127.054405	5043.054688
128.143265	2419.20874
128.152969	86.440918
129.069702	346.345764
130.064941	3470.436523
130.078583	220.553482
130.158279	768.865967
131.078247	102.597305
135.104202	141.872772
138.127609	401.807495
140.143555	15704.603516
140.15416	247.155685
142.062988	200.150269
142.159286	4039.240234
142.179794	45.64537
143.072617	5502.737305
143.132278	27.587255
144.069305	154.390152
144.080856	54095.332031
144.095306	312.314545
144.233658	63.764126
144.807358	64.93177
144.94725	37.771526
145.046768	36.380131
145.064499	1433.683716
145.074432	49.005726
145.125763	22.268091
145.19812	19.88526
146.096115	1824.987915
148.111206	88.918823
152.144928	95.328873
153.150558	101.537834
154.159805	803.092285
155.060394	1404.357666
158.096619	104.169281
160.099976	96.519196
162.091309	244.983353
163.098297	76.633934
168.174515	1263.201172
175.122726	120.400253
182.190247	273.654297
184.041748	395.613403
189.139496	42.396137
198.058624	371.886108
217.173569	46.2281
219.186737	148.834137
224.074326	4600.95166
224.093872	90.517532
231.185974	3993.663574
249.198914	189.013351
255.118027	82.973289
259.215698	157.897675
269.135223	180.882172
270.137512	114.893112
274.240295	5366.363281
274.256348	64.017105
292.252136	432.593781
297.162231	996.532654
311.181152	808.899048
336.635406	11.97413
353.226105	19702.289062
353.245514	46.814247
354.248169	26.147661
371.234375	824.16803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213435
PEPMASS=362.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ReN-1869 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1
INCHI=InChI=1S/C24H27NO2/c26-24(27)20-9-5-15-25(17-20)16-6-12-23-21-10-3-1-7-18(21)13-14-19-8-2-4-11-22(19)23/h1-4,7-8,10-12,20H,5-6,9,13-17H2,(H,26,27)
INCHIAUX=RXWDEUWOJGGNHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213435
SCANS=1952
39.024395	29.122644
45.070099	10.567795
55.054054	81.727943
56.048519	40.792252
57.033081	17.533213
65.039444	108.532867
67.054199	32.729778
68.049446	32.925995
70.065887	25.885075
77.038528	369.27597
79.054237	750.499695
80.049377	43.755127
81.069832	29.963671
82.064461	100.918869
84.080818	126.781738
91.054008	8284.538086
91.063217	154.034912
91.598175	10.778028
91.700546	13.098956
92.062805	53.310196
94.065155	52.775398
96.080719	217.9617
98.096603	43.584881
99.044189	172.857651
103.054016	811.413452
103.085686	18.472527
105.052467	14.228345
105.069839	6763.287598
105.078606	31.609877
105.084663	15.430199
105.75341	16.012285
108.044098	50.101768
110.096252	85.209747
114.09053	30.965899
115.053833	1511.168579
117.069603	6278.618164
117.079239	81.601784
117.083298	25.664024
118.077606	24.01405
122.096649	196.393295
123.104774	43.833141
124.111923	527.481812
126.054756	32.536926
126.089722	24.056343
127.05452	116.282082
128.062576	221.277771
129.069717	1301.674683
129.08342	10.033747
130.079865	13.320566
130.085373	10.666786
140.070267	29.745932
141.069107	570.559937
142.078201	44.814491
142.085938	912.466431
143.094421	43.881672
150.089432	14.542089
153.069092	181.130447
154.07959	34.926575
154.085205	285.710327
155.08519	1592.14624
155.098907	38.274242
156.099457	107.923058
165.069901	98.883308
167.087402	12.71779
168.08902	17.093462
168.101562	786.145325
178.077438	1045.927246
178.085281	22.950853
179.084885	1137.664795
179.092712	13.198512
189.069336	30.502874
190.078278	253.473038
191.085236	3188.654541
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191.108292	15.732356
192.075714	24.35495
192.095871	217.707825
193.094604	43.9478
202.071838	26.738611
202.078781	32.250389
203.085129	613.795776
204.086472	20.736891
205.101074	1148.408325
206.109711	21.373621
207.121857	21.239838
216.093185	36.527798
217.10083	149.323486
218.096069	17.400705
218.10881	1554.145508
218.117477	21.714478
231.115677	167.623047
232.125793	41.206066
233.1194	27.569521
233.132355	3951.471924
233.146545	54.252071
233.152863	15.673487
234.61882	12.832821
235.149658	26.355412
257.144196	16.456753
316.206512	102.021271
316.214691	12.638181
344.195526	42.552177
344.203979	81.719765
362.211487	3363.20459
362.227448	18.612886
362.241364	14.93849
363.235687	27.038801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213436
PEPMASS=413.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213436
SCANS=1953
67.055176	49.277737
77.039162	165.39238
82.064995	480.555664
91.054062	7117.413574
91.060562	70.530701
91.070633	24.000551
93.069656	1700.506104
93.075294	82.176109
94.063324	139.469254
96.081268	1184.845337
96.09137	98.331299
97.075699	118.655586
98.09671	74.979393
108.080757	211.406281
109.064384	333.922577
110.096336	66.274689
119.048744	36.926872
119.058983	259.327728
121.064697	7350.303223
121.07666	185.113098
121.084633	18.462265
125.109421	50.629395
129.070999	89.424057
136.075256	74.020782
152.062515	304.114929
165.07132	170.061157
167.085876	3037.631836
167.095901	50.05764
168.410568	21.308647
179.087677	56.462711
181.102249	158.382889
191.086426	54.4203
193.100555	38.311974
216.138748	79.610497
219.118362	37.021751
226.121536	239.276138
233.163559	219.391296
276.17334	420.407837
413.25824	4714.592773
414.253387	37.746376
414.279053	48.867599
414.640472	13.763628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213437
PEPMASS=462.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213437
SCANS=1954
31.883959	11.0
32.697891	11.0
35.056023	11.0
55.054321	105.0
56.049328	112.0
67.051628	63.0
70.065887	123.0
82.065552	103.0
84.08252	112.0
97.08963	131.0
103.054665	121.0
109.044075	1658.0
123.06218	190.0
135.053787	116.0
138.119095	11.0
147.059769	294.0
149.076477	324.0
158.045807	90.0
173.075226	446.746582
179.727188	11.0
201.101456	734.815918
201.109268	136.184067
203.059036	99.0
203.067505	263.0
218.129074	112.0
287.711182	11.0
293.171478	11.0
326.165436	111.0
326.179626	68.0
328.180267	102.0
328.184967	112.0
408.534271	11.0
436.317413	11.0
457.86203	11.0
462.234619	994.63855
498.46109	11.0
720.088745	11.0
817.44635	11.0
1180.963257	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213438
PEPMASS=345.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eupatilin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213438
SCANS=1955
68.997765	87.800827
84.019653	58.485474
112.014969	71.623451
119.049164	51.502998
140.01033	241.706955
147.044113	54.145378
168.005554	137.921371
329.064423	99.368607
330.073364	1663.620605
345.092804	98.233063
345.100342	216.748627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213439
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-SFQ6J6N9F3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1
INCHI=InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3
INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213439
SCANS=1956
39.023342	62.230869
53.038418	134.78035
55.054298	1289.143555
93.059158	150.912613
119.059967	125.512939
135.073853	55.412975
145.062576	153.391083
146.07074	333.12796
161.099533	51.261898
277.015533	187.73558
292.036804	39.046024
307.035828	64.302162
316.029022	58.976959
317.035706	670.754456
319.047821	155.166504
321.046936	59.797722
330.04245	117.244507
331.047302	215.20314
332.058685	204.501129
333.046875	74.473145
334.057526	163.397247
345.066193	302.404388
347.06604	97.213028
347.082642	2948.530029
347.099945	108.297974
347.112488	80.157593
349.078522	997.910767
357.06662	56.422413
359.082184	196.954346
361.082092	167.60405
373.1008	273.577637
375.099609	149.16655
401.129486	13017.330078
401.15918	48.017193
403.127045	3968.566895
403.169128	42.767124
403.199585	44.42762
403.272125	15.986279
403.808472	17.881372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213440
PEPMASS=558.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1
INCHI=InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34)
INCHIAUX=DWNIDSJEAZSEJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213440
SCANS=1957
58.073257	94.0
58.993687	96.0
86.096138	3903.087646
86.113762	25.0
86.167702	46.0
93.033394	199.0
95.69413	70.0
96.995255	74.0
97.01059	8055.907227
97.487762	30.0
97.815247	12.0
97.849419	47.0
98.053047	53.0
98.662086	13.0
99.005745	424.0
99.283966	16.0
112.022049	88.0
123.044571	591.839294
126.034225	94.0
129.10199	1348.0
129.110199	120.0
130.097183	50.0
130.633362	14.0
131.323593	73.0
149.059158	122.0
151.038345	2391.302734
151.060043	64.0
155.628479	23.0
157.096405	438.0
182.09317	101.0
184.095093	103.0
193.008301	130.84935
193.014374	551.336365
193.049683	1264.441162
194.409042	21.0
211.045395	123.0
225.103424	109.0
239.12384	105.0
298.335785	11.0
355.138214	57.0
396.647766	11.0
463.025085	11.0
480.710632	11.0
493.257019	11.0
514.550598	11.0
1033.15686	11.0
1068.165771	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213441
PEPMASS=441.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216691-95-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
INCHIAUX=HIJCSNHREFFOML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213441
SCANS=1958
65.040085	163.437103
107.048889	233.632782
111.044136	138.040665
117.056282	163.294159
120.045731	1229.143188
121.028908	473.674072
121.039146	95.171539
123.995834	176.228714
125.015121	243.249054
129.070679	321.807495
138.009171	94.787804
141.069763	4751.241699
151.988251	115.869766
152.023087	156.616257
152.02948	145.726807
152.061981	733.296692
153.069794	4514.083984
154.041565	145.444717
155.085617	250.800507
156.081055	772.876709
165.021133	139.96315
166.04274	404.350067
177.020752	120.428848
179.036957	110.183609
180.021591	159.628326
181.064224	2766.287109
193.016754	285.902161
209.083191	172.187424
243.043243	1037.543091
246.072144	241.317947
257.047791	1597.202271
258.04245	80.164886
261.078735	188.118286
263.073944	59.420586
271.06369	2497.90918
273.061768	471.944397
285.04126	402.799225
287.060516	483.086548
294.104218	109.530495
300.06485	244.834183
305.083771	70.714104
349.147217	266.985626
384.116211	327.094818
397.109497	91.95108
412.108948	494.130432
412.125488	175.70488
413.126648	141.013748
413.14325	274.228943
441.136169	14850.265625
442.01474	20.644854
443.169891	71.934563
443.454163	21.077509
444.415253	27.297968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213442
PEPMASS=577.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantethine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213442
SCANS=1959
68.047256	427.863739
95.033958	52.00946
95.052864	21.177399
96.054482	2005.221558
114.064896	81.806053
122.057022	794.670837
125.04306	37.308712
126.064209	25.267677
137.068268	173.87941
139.073196	43.470455
139.083817	5761.833496
139.093216	79.12587
139.107819	44.60305
141.112976	113.692551
171.055679	123.655624
178.081314	76.58638
196.084137	47.790359
196.095322	535.282898
203.026672	73.684883
221.127579	66.397797
237.119873	85.731628
267.131378	736.033875
301.119019	20.632843
332.080719	268.464539
333.091522	1080.477173
334.073914	42.801773
335.088898	28.705084
376.134583	58.019844
430.144287	197.599625
447.170898	1565.782593
457.150909	82.692932
475.166016	432.207001
477.158569	31.599474
503.148499	41.14204
559.223511	561.574097
577.190613	44.644798
577.233765	25994.589844
577.261292	185.59993
577.279358	19.492416
577.419006	13.595561
577.432983	21.905962
577.661255	17.89435
577.730896	32.13736
577.749207	18.724142
577.939758	19.308189
578.277161	55.32959
578.954712	14.838399
578.973328	26.429277
579.000366	18.950253
579.098572	18.331057
579.2948	30.234381
579.527954	13.16723
579.710754	12.740137
579.94519	29.791698
580.017395	17.216095
580.230347	12.163713
580.637024	21.165375
580.805542	17.858477
580.992981	21.480234
581.053528	11.479156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213443
PEPMASS=555.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantethine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213443
SCANS=1960
43.018696	168.097275
44.049778	66.731041
45.034004	237.08989
45.045986	144.766449
57.069817	212.106201
59.048744	105.850639
67.055183	177.111847
70.028839	165.346954
71.060448	2035.939575
71.073051	26.33399
72.045021	585.297363
73.028183	552.12146
76.021744	173.978882
77.005699	1129.154907
79.000664	66.327187
83.050735	145.003159
84.044525	186.69043
85.06501	372.57312
86.095924	229.378326
87.081703	119.755379
88.021416	167.092453
92.982903	61.460888
95.048004	277.939087
98.023483	471.700928
98.059929	120.798294
99.05674	385.649506
100.038925	395.337708
100.076187	248.102722
102.036774	52.69437
103.032227	134.422623
103.075485	182.498993
107.993004	1097.266479
113.059608	515.709534
115.084129	95.316444
115.089806	53.379169
116.034851	555.263428
116.093895	45.993553
118.031784	7767.480957
120.028145	120.21199
124.076019	551.897156
130.032166	4609.447754
130.086777	227.041748
132.02565	75.570328
132.14502	16.270346
142.086609	1096.314453
143.085159	61.270245
147.05838	17181.107422
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221.114563	38.700951
224.088852	2182.760254
226.079178	71.747902
229.151718	45.695484
237.074173	103.215988
249.071747	121.086006
259.110596	535.536011
266.099152	2398.396973
277.121521	1005.50238
278.097992	3840.940674
278.115051	29.405964
279.094025	75.397575
280.096252	245.198914
295.125671	19079.46875
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297.123108	1253.026489
305.109375	954.505493
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323.117706	56.712399
333.103699	86.128105
336.141479	320.047302
377.169739	59.670593
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389.167847	377.08429
390.151031	413.823212
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407.100677	39.530079
407.178955	5969.977051
417.155334	42.390995
419.156219	50.843933
425.188263	2725.002197
435.169586	242.5271
519.233826	254.144028
537.239319	3167.320557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213444
PEPMASS=401.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL277482 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1
INCHI=InChI=1S/C23H20N4O3/c1-3-19-20(27(23(30)25-19)22(29)17-7-5-4-6-8-17)21(28)16-9-11-18(12-10-16)26-14-13-24-15(26)2/h4-14H,3H2,1-2H3,(H,25,30)
INCHIAUX=HDGGLRXLUOOMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213444
SCANS=1961
77.038643	104.616028
83.060059	42.49332
90.046143	152.360443
105.033356	366.155853
105.039352	92.79715
115.053062	74.241638
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156.069519	95.982689
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186.077957	379.817108
186.114929	490.349884
197.107086	94.420799
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200.073318	55.420025
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218.079803	55.884907
224.117615	360.856049
225.112946	2041.591919
225.125275	2634.269775
226.117615	256.13913
239.092484	43.972782
239.125076	88.935562
240.137344	1473.285034
241.084137	58.298595
242.093674	150.994507
251.107224	68.077591
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252.113403	102.961754
252.133652	44.606186
253.109924	365.376068
253.120331	27.218466
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267.124023	8409.273438
267.141632	102.702789
269.13916	43.539154
279.115387	109.45282
279.125	695.319153
280.095917	184.600113
280.108521	1236.382935
280.119019	113.026405
281.10498	1464.916504
295.118927	5500.180664
295.134796	97.015396
296.000092	30.941645
296.12619	8445.393555
296.146088	96.010086
298.119995	76.496864
318.123169	177.99556
330.158966	121.638
346.119598	832.220337
346.128143	170.013367
357.172699	1321.135864
358.155792	2240.947021
358.167358	132.650238
373.165405	175.527603
383.152435	36.915634
384.155212	36.439938
401.160858	15354.368164
401.183655	155.312973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213445
PEPMASS=340.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edivoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1
INCHI=InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3
INCHIAUX=CPBHSHYQQLFAPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213445
SCANS=1962
39.022366	107.247444
42.034451	396.62323
43.01849	252.94194
44.050411	237.823868
45.034332	221.234085
47.933434	32.869328
55.054142	828.744019
56.04958	3507.747803
57.996689	76.613396
58.065048	24404.226562
58.074078	143.367035
59.062813	196.73407
67.054413	929.378967
68.050941	247.586273
69.070557	109.861908
70.06501	250.941299
72.04409	530.094971
74.060196	2070.367432
76.074341	79.193291
77.03846	359.200592
79.056068	242.563599
81.033195	156.019318
81.07058	220.779648
83.028664	780.13562
83.049004	4408.868652
83.058319	178.082001
86.059937	7604.851074
88.075943	207.924255
89.038528	45.656731
91.053879	1065.216431
93.070038	540.692688
95.028496	82.909683
95.048401	90.264954
95.069756	37.447109
95.085152	70.460609
96.080673	182.831192
97.064522	1670.531372
98.059021	367.448425
103.054504	517.399658
105.070183	98.258133
108.079437	433.716949
109.034172	33.554443
109.044708	20680.189453
109.056541	249.044647
109.066559	53.613083
110.097588	180.926895
110.837196	11.857259
111.060722	2204.322266
111.078186	101.768173
112.075508	608.307312
118.077156	66.996788
120.080734	139.140533
121.046471	112.43866
123.07798	127.28537
125.039268	825.411011
126.091835	94.159416
127.054214	407.063812
133.04422	109.608192
137.040344	268.415039
137.050949	1414.950806
138.09137	562.099731
139.055237	14905.466797
139.066406	78.316566
140.105927	192.719223
145.06459	82.468704
149.039383	79.289673
150.045059	171.716217
152.108154	338.662323
155.04747	44.13879
162.046982	384.885529
164.066254	81.621246
165.07019	530.272827
177.071655	581.728394
179.084732	182.199661
182.119019	175.288895
183.124878	336.016205
190.078506	125.249863
193.10199	191.659454
201.069382	125.584892
203.087631	267.166016
205.10141	241.260437
209.098236	45.756435
214.081711	32.86729
215.087128	68.332169
221.094406	177.641586
233.135391	69.108337
236.108124	204.835617
238.124161	138.385361
243.117935	136.082886
247.112579	551.66626
261.127014	131.304337
276.139038	169.279144
278.155579	390.216034
292.167084	67.491768
304.168335	93.675934
305.177734	56.486095
322.180695	3728.557373
323.205231	20.539663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213446
PEPMASS=415.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2256098 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl
INCHI=InChI=1S/C20H23ClN6O2/c1-12(2)27-19(9-13(3)25-27)24-18-10-17(15(21)11-22-18)23-16-8-6-5-7-14(16)20(28)26-29-4/h5-12H,1-4H3,(H,26,28)(H2,22,23,24)
INCHIAUX=BVAHPPKGOOJSPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213446
SCANS=1963
42.034264	134.85614
53.038578	856.385193
67.028107	45.617603
70.864662	54.130085
71.060654	114.661949
80.049393	189.16185
82.053833	125.221481
90.03273	42.687984
97.062614	108.069725
97.076019	101.351128
98.071266	211.83989
108.055443	352.052307
123.065956	119.566879
128.013901	65.862259
139.004089	88.778313
143.060913	201.250931
146.070938	104.211342
148.084442	95.211563
153.044876	61.606575
155.057632	53.166332
156.055222	126.711693
156.066513	61.233646
172.074142	119.750504
180.032608	100.381317
181.064133	90.452133
182.049103	73.178246
182.07193	183.433441
184.060715	150.61351
189.02359	53.726856
190.014938	65.212532
196.061951	69.187637
198.088608	60.219494
207.04303	244.077881
209.040039	41.519642
209.079544	47.105515
211.075851	287.526093
216.034576	253.148163
220.024597	50.12014
231.033936	63.831223
231.050308	73.530144
237.07933	72.611191
244.025208	105.134041
246.024765	50.70451
246.04071	98.084381
258.048218	59.089825
261.053558	485.466705
261.064362	87.004662
265.095978	187.315674
266.111542	56.475586
269.039856	66.296883
271.031799	21.559175
271.037567	194.899933
273.049316	112.768494
277.106598	38.192814
277.120422	26.701357
278.106232	58.487328
282.034729	56.906586
282.055817	51.492123
286.048431	118.958244
287.071808	11.556224
290.101776	216.443512
290.114838	78.698723
291.111481	871.110352
298.058472	111.120735
298.088379	114.6912
298.109009	45.773426
300.060303	47.708134
304.105103	105.507057
305.115662	641.737671
306.121552	742.304688
308.068909	477.821411
310.067413	79.191475
312.079102	82.942589
318.134613	202.995499
323.082123	197.152039
325.073181	167.003006
325.082794	36.64082
325.095215	68.109932
326.059753	86.169289
326.069824	70.691849
326.080658	3440.162598
327.579559	12.713515
333.158508	1084.838867
333.1651	21.988035
340.081177	186.619278
340.128326	57.176819
341.091156	12771.743164
341.108093	16.741102
341.113983	124.805443
341.128387	12.164296
342.081512	84.466599
343.476288	14.586616
352.097931	151.947968
368.130005	40.086308
369.128906	134.352509
383.139069	425.862885
415.165558	66.184082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213447
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reboxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
INCHIAUX=CBQGYUDMJHNJBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213447
SCANS=1964
39.262196	13.259396
41.027649	405.900208
41.029602	80.633057
44.049805	412.959564
45.033588	136.505417
54.033356	101.324928
56.040512	67.46933
56.049492	14792.524414
56.057072	83.353973
56.742638	24.061094
57.057472	1264.631714
57.143547	13.972665
58.040947	17.861
58.064835	155.375443
65.038765	588.849854
68.050972	129.034927
70.028778	835.974548
70.066765	48.592907
72.04438	1078.687378
77.03833	273.939575
79.053795	236.020569
84.044052	434.746185
85.052132	10243.713867
85.058777	142.254028
91.053925	30827.029297
91.065575	170.745239
91.612312	15.061723
91.824532	13.452699
98.059967	642.482971
98.065674	120.662468
103.053925	552.542725
105.07	1042.398926
105.077827	71.9207
115.054642	561.818787
117.05735	139.037964
117.069656	974.122681
118.06311	70.481224
119.04985	78.87001
119.088577	51.052303
120.080284	100.092384
121.066994	92.978386
127.053658	41.512093
128.062576	161.32312
129.070572	504.805939
130.065308	1234.364136
130.080185	12.064069
131.08432	100.995499
133.064377	487.956299
141.070663	71.05336
143.072876	136.282654
144.074356	61.332581
144.080994	123.933609
145.088287	62.9627
146.096497	222.082657
147.081116	75.024162
148.077087	16.469904
148.111984	172.710938
158.096436	497.430573
174.090118	300.947662
176.106903	5819.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213449
PEPMASS=528.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213449
SCANS=1966
41.038975	114.404762
43.018055	154.769257
43.054581	200.43457
44.049599	778.581177
45.033363	125.36129
58.065754	604.943298
60.04649	278.610901
67.05394	179.895157
68.049774	163.459839
69.033699	361.135834
71.049393	980.958252
72.044609	1616.447998
84.080544	217.643936
85.06469	51.564705
86.060081	4152.086426
86.070709	100.655052
86.16716	13.805252
95.048653	153.416092
112.074959	158.797623
113.059372	1280.08313
121.064934	134.503326
130.086258	1464.283569
135.044495	328.924683
306.052277	200.776215
321.075653	10272.760742
321.095398	111.945808
321.107819	51.319695
323.552612	13.785196
363.086761	1645.125854
363.10553	144.926743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213450
PEPMASS=450.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131631-89-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
INCHI=InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
INCHIAUX=KSNUCNRMDYJBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213450
SCANS=1967
58.065189	511.441284
72.044464	3055.550781
72.053703	47.098152
82.064819	93.343979
84.082085	107.604057
100.036926	18.191708
100.058754	52.790508
100.065384	60.037445
100.075699	35864.945312
100.082657	25.884119
100.087669	344.777954
100.70063	29.546976
101.072403	284.988556
101.154602	15.597918
103.910164	18.14571
121.029327	540.395935
231.150497	32.976265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213452
PEPMASS=566.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213452
SCANS=1969
349.185486	54.441624
366.215332	3941.554199
367.267151	25.168869
466.263947	195.586792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213453
PEPMASS=544.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213453
SCANS=1970
44.04998	755.423401
57.069939	256.453613
58.065063	550.433167
68.049446	100.191917
72.044212	1086.463501
91.05394	1397.76355
93.07	65.296303
101.070946	42.818897
105.070702	314.952972
115.051048	47.78479
117.069794	339.84668
119.08593	109.757896
120.080521	3031.64624
120.097389	70.013588
128.061203	85.8993
129.069504	1363.100708
131.085724	442.439697
133.064362	306.550446
134.096054	4579.461914
143.072617	30.629881
143.08548	79.911186
146.060333	147.601776
146.096268	1193.788696
146.111298	22.896864
147.079208	29.761723
148.111359	255.257584
150.090866	4094.477539
150.103729	40.660336
150.19841	28.887037
158.09819	193.655472
160.112061	572.862854
160.121384	101.377327
164.068832	44.316002
164.10759	681.554321
165.106705	33.504459
176.107574	438.990173
181.132706	1070.963501
193.133469	908.671387
208.095947	46.810799
208.152359	67.089989
209.100616	78.203758
250.163361	67.036713
251.159821	85.348526
266.155029	121.465012
292.171417	54.4394
309.192932	111.28553
309.200104	173.042969
326.223022	104.042686
327.195251	91.07386
327.207214	1193.666382
344.233276	16014.62207
344.251129	162.701309
344.291779	34.260841
345.251251	14.174087
345.744598	11.351909
347.206329	27.36661
366.216522	35.346363
370.212006	215.886627
414.199402	74.13868
432.211639	590.65686
432.216492	38.710182
432.253387	56.877636
433.205231	37.562946
433.220673	16.699259
444.287323	184.059662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213454
PEPMASS=589.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telcagepant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1
INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)
INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213454
SCANS=1971
241.107437	92.078873
371.084686	55.900646
589.195557	1082.892212
591.200073	43.862171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213455
PEPMASS=567.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telcagepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1
INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)
INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213455
SCANS=1972
41.038429	17.242155
55.054806	55.943829
56.049835	143.855957
67.052032	19.706753
67.054947	103.804657
82.028152	89.338661
82.064743	56.291264
84.080597	1569.988037
84.091827	13.823478
110.020378	30.238142
127.035866	466.714661
133.044495	29.431334
136.045029	45.619572
136.050171	635.248352
136.062103	36.560581
153.051392	176.513809
167.067459	36.650013
174.06636	441.042816
174.081802	14.002262
177.051865	14.505776
179.06665	74.86293
181.023041	26.707392
194.077332	22.097994
196.090591	78.067619
202.097595	148.57666
219.123444	2860.37793
222.074524	17.594889
245.10257	1401.407104
246.11319	35.231251
278.095398	277.565765
305.110901	21.111454
349.096832	1048.411865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213456
PEPMASS=451.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suvorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1
INCHI=InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
INCHIAUX=JYTNQNCOQXFQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213456
SCANS=1973
77.03817	662.393188
103.054161	259.184113
104.049255	6859.770508
104.06546	47.533459
130.064941	202.725357
131.059921	469.146179
132.044159	896.49231
159.054703	544.067688
186.054413	56.721561
186.06575	34754.925781
186.080048	248.997208
186.084534	17.439964
186.304214	32.229244
187.106522	30.738789
187.124039	11.92561
188.06395	132.811722
451.163971	121.153969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213458
PEPMASS=791.864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ioxilan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
INCHIAUX=UUMLTINZBQPNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213458
SCANS=1975
60.044788	10.305377
277.081055	12.510783
311.941772	20.572474
344.972382	34.639896
344.977814	16.072014
368.981964	20.046749
369.151703	53.283897
388.976715	11.386031
404.996948	29.704062
419.008331	140.529114
431.013916	23.855024
435.00592	26.86067
436.034546	102.561249
449.012543	23.595678
449.023102	81.236519
470.869965	23.892593
471.875519	48.400688
496.055481	28.002861
498.864532	66.020111
501.883606	19.855957
501.891205	14.842892
512.879517	89.269859
528.869202	17.91897
530.891602	92.992058
542.870117	11.412273
542.886475	15.990813
545.908325	45.528938
545.916138	68.878899
546.905151	23.126844
557.917664	15.746909
560.90387	50.649296
561.929321	51.330605
561.935913	53.433887
572.899902	156.708145
575.919434	63.138958
596.764954	60.798531
602.906677	65.448166
602.916748	50.403912
604.947205	11.370496
622.77356	24.464127
622.942505	29.83568
622.954712	59.789082
626.762756	48.650959
626.773254	120.956696
639.754272	62.049854
640.779846	13.105807
652.787537	20.147934
656.777039	12.352803
656.788574	41.204159
670.805298	28.1936
687.828186	22.729389
700.801514	17.5492
773.830383	10.717782
773.84845	47.204521
773.857239	497.349518
774.868408	32.495773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213459
PEPMASS=342.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deambp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2
INCHI=InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
INCHIAUX=LHJPLYUWEHXOOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213459
SCANS=1976
38.663986	17.92445
115.055466	124.647774
116.050949	236.87886
128.061523	168.977264
129.058029	1166.283081
139.054459	858.75293
140.048935	574.390869
142.065491	130.343063
154.065231	6804.362793
154.07695	171.283386
155.072754	14324.90625
155.083008	25.896919
157.049957	170.07486
165.054794	77.443092
166.064987	12280.899414
167.081558	400.417999
167.202255	14.023592
170.096039	311.025452
181.088409	196.839035
182.060974	452.313812
182.097336	661.768311
183.067566	21039.605469
194.059937	6568.357422
196.076859	292.029449
197.496033	72.251991
198.071045	101.49218
198.091537	26577.939453
198.103607	150.337997
198.111816	11.298883
199.076874	106.96785
199.3367	30.602898
211.06308	2923.391846
225.913025	10.912729
226.086594	38633.027344
227.179565	10.816191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213460
PEPMASS=363.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remifentanil Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1
INCHI=InChI=1S/C19H26N2O5/c1-3-16(22)21(15-7-5-4-6-8-15)19(18(25)26-2)10-13-20(14-11-19)12-9-17(23)24/h4-8H,3,9-14H2,1-2H3,(H,23,24)
INCHIAUX=GFJKFSFFMHOISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213460
SCANS=1977
42.035355	1264.089355
43.021435	113.056725
45.036434	340.961243
53.039967	6920.367188
53.044403	92.056412
54.428719	10.641506
55.055698	534.603699
56.050713	356.659149
57.035118	1213.321411
58.066265	716.468811
59.014278	121.075638
59.050362	4310.785645
67.055176	217.829651
71.050148	528.187988
77.03904	91.660255
81.034119	15425.81543
81.045364	229.584778
81.070389	222.188156
81.589989	18.981091
81.715492	16.660416
82.066429	142.716827
83.050232	538.470703
84.044769	7856.522461
85.065681	1092.205078
86.060623	551.771667
94.06562	854.857361
96.081375	184.943115
102.05513	5310.633789
106.065308	243.528992
106.0746	115.339745
109.053635	76.377403
110.060081	658.036743
110.096977	407.848267
113.059937	34373.429688
113.072731	154.360901
118.06366	381.696167
128.071518	513.546631
130.065811	306.546631
131.072647	566.357727
136.075119	65.905769
146.096466	10407.496094
148.112259	97.905609
152.069656	116.112984
154.086731	735.654846
158.096664	1293.413208
182.081009	198.659943
184.09816	105.547272
187.123169	235.64151
187.132401	94.018906
190.091599	90.075638
202.122467	1444.507446
203.154709	1418.580566
214.107635	6584.995605
247.144165	6201.428711
259.179626	1222.481079
303.167999	463.341827
307.166107	227.49086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213461
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ruzadolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1
INCHI=InChI=1S/C18H19F2N5S/c19-14-4-5-16(15(20)13-14)24-9-7-23(8-10-24)11-12-26-18-22-21-17-3-1-2-6-25(17)18/h1-6,13H,7-12H2
INCHIAUX=LOKBLLCVOKCEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213461
SCANS=1978
39.024208	29.313988
42.036053	214.507996
43.056061	220.822464
44.051388	104.745689
56.050766	4353.872559
56.057491	108.679176
57.06163	44.141781
58.066326	141.241653
68.050339	804.240723
68.064301	31.367125
69.045074	201.099625
70.066002	2008.810303
70.074867	103.361526
78.0364	120.940491
82.064461	130.36557
83.061829	159.527679
84.048553	26.943298
84.081436	23290.238281
84.091965	140.329086
84.755554	16.925291
85.004311	14.764011
85.07885	68.307541
85.089798	43.538811
85.249886	14.440078
86.095787	131.616333
93.045654	143.535324
94.049904	59.565151
95.057587	62.549145
96.081688	273.363464
109.046776	197.438293
111.091911	143.180389
112.099976	65.586525
113.019386	146.669861
121.044189	90.700142
127.035698	597.166443
129.040237	129.991592
133.046112	42.560383
134.037994	36.641296
136.055344	131.687073
138.032623	53.726284
140.022888	51.276146
140.030518	10909.462891
140.04274	131.264297
140.746948	31.167673
140.978897	17.265909
141.02887	200.85054
141.042908	105.243164
142.045013	274.507996
148.030197	89.545837
148.055725	293.920319
149.049332	253.372375
153.037018	203.486984
154.04425	387.263641
156.062012	931.72113
156.077698	19.85478
167.055222	90.838264
168.061966	8517.236328
168.07373	110.320595
168.087921	51.940189
170.077408	154.116592
178.042236	190.051483
180.05545	108.777321
180.062988	255.347687
180.071152	44.24707
181.057877	537.241516
182.076553	311.155548
195.072754	266.977631
196.080475	5399.375488
196.097153	95.946877
197.827255	13.661989
205.108261	13.398459
210.094772	284.683075
224.110809	107.509605
225.094955	34.392246
225.119812	29711.595703
225.138397	184.965485
225.832489	27.871897
225.896042	19.823357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213462
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reboxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
INCHIAUX=CBQGYUDMJHNJBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213462
SCANS=1979
41.028111	226.716217
44.050816	594.773315
54.035522	157.439941
56.040703	21.648905
56.050808	14099.602539
56.058708	65.289764
56.59734	20.637426
57.034683	116.674568
57.058308	1064.845703
57.066898	23.565792
65.03968	766.200134
68.050095	163.346405
70.02964	815.2276
72.045616	1108.823364
73.041496	49.972912
77.039452	316.133423
79.054436	257.380432
84.045006	434.366669
85.052818	10622.402344
85.06414	128.687912
86.060661	75.254539
86.649643	25.844395
91.016335	13.909781
91.042809	89.337578
91.054565	34346.382812
91.066917	282.88092
91.331703	24.35165
91.337708	15.676664
91.711609	24.903502
91.731865	37.813305
98.060677	1046.812256
98.067329	56.180115
103.054314	776.82605
105.07048	1696.173218
105.0783	55.200603
115.054764	630.625916
117.057205	273.957733
117.070694	1158.9646
119.072792	65.406189
119.085571	116.012238
120.055771	50.12838
120.081429	149.044769
128.061905	215.240479
129.069168	414.32489
130.065262	1341.03833
131.085464	240.813736
133.064865	687.586487
143.070297	99.98983
146.095108	332.050232
148.075409	30.363329
148.11171	48.997616
158.095901	536.78894
174.090424	722.982544
176.106995	7780.722168
176.12471	20.977625
176.70314	17.530142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213463
PEPMASS=413.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213463
SCANS=1980
91.054611	1520.309082
121.064728	943.137146
167.086151	152.869354
226.125717	92.806053
413.260864	593.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213464
PEPMASS=462.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213464
SCANS=1981
55.055485	664.017395
56.050838	35.746075
67.055328	75.010979
70.0662	667.320129
83.073647	166.373672
84.081558	878.115295
95.073608	46.609074
96.080818	244.660461
98.096909	2169.801514
103.052216	205.499283
109.045235	6628.087891
109.058281	72.684189
110.052246	149.26123
110.096916	464.87561
112.109238	46.105766
121.047134	55.69817
123.060257	859.803833
124.11171	126.777985
127.052658	275.235443
130.065247	291.023651
133.045364	107.908524
135.056213	601.963928
147.060669	1962.837036
147.070526	22.34907
149.075424	976.092529
171.0914	46.961853
173.07019	730.31488
173.082886	15.549023
183.061447	106.758209
197.072128	64.427269
197.078506	53.288139
201.102081	1008.610046
201.117996	73.519318
203.067596	227.483337
217.083252	76.553116
230.129608	165.136078
243.096832	199.841705
274.139374	104.881096
326.170471	990.087524
328.187622	3873.397705
328.204529	74.976707
328.217926	54.252773
329.198181	18.93667
462.235199	9836.494141
463.256378	32.347145
463.308044	38.61504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213465
PEPMASS=345.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eupatilin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(-c2cc(=O)c3c(cc(O)c(OC)c3O)o2)cc1
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213465
SCANS=1982
56.026585	54.644657
66.011276	28.679106
68.998192	60.038036
84.02124	93.438675
91.05455	76.206688
111.080971	58.692123
112.016502	133.027573
119.048294	161.900604
137.060532	42.450523
140.009323	299.382294
162.066849	49.150211
165.055023	73.604759
168.003754	198.215424
169.020142	42.756813
170.065765	41.37302
237.142517	19.567423
284.068329	30.930262
314.045685	41.106426
315.047394	81.028374
315.05423	32.89299
329.065674	66.209358
330.073425	1655.05603
330.098053	10.874186
345.099182	283.826111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213466
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-SFQ6J6N9F3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1
INCHI=InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3
INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213466
SCANS=1983
55.055519	1527.753784
55.06329	37.003685
119.059311	67.877014
122.084061	20.791609
132.054276	40.282673
145.06279	209.107864
220.094467	44.033714
255.058548	60.77956
305.031799	29.332079
317.034515	305.197571
319.039001	67.894913
319.050201	217.443512
321.0466	59.169247
321.05072	28.34569
325.124969	62.166363
331.052032	537.555054
333.047699	51.219746
334.053894	142.08168
345.067352	158.935959
347.082458	3607.801514
347.098785	59.456299
349.094147	41.537739
359.073334	25.42551
359.084839	154.478745
361.081238	84.378845
373.099487	468.560089
375.095795	93.118759
401.129608	13750.433594
401.15094	180.850479
401.164703	28.371161
403.146454	148.370804
403.172424	66.70549
403.214233	27.150692
404.365021	29.815191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213467
PEPMASS=567.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telcagepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1
INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)
INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213467
SCANS=1984
38.2258	10.936859
55.055763	176.400711
56.050518	84.668762
65.039482	30.619066
67.055428	338.38504
69.036163	17.209538
82.029533	61.489651
82.065208	59.999519
84.081482	1489.833008
84.950394	21.151773
99.044525	36.851192
106.011574	38.729733
110.060738	50.986771
112.036453	44.465538
123.043388	41.853786
126.016907	84.710846
127.036156	448.655182
136.050369	737.92804
136.058914	32.737972
153.04982	348.522217
155.044434	23.275778
174.06662	603.854309
179.067093	73.84124
181.021942	23.490732
182.0849	26.925901
194.076691	33.396694
196.092392	117.629715
202.096558	138.602966
219.123688	3874.461426
219.133148	53.140129
222.071136	57.14592
245.10347	1678.403564
246.113052	50.868763
253.142776	11.677477
278.088989	19.072767
278.096497	312.895447
278.105835	20.96763
295.156555	15.242006
306.093231	60.074425
349.096619	1088.509155
349.102997	187.181641
349.114197	25.567524
350.088531	25.393398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213468
PEPMASS=558.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1
INCHI=InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34)
INCHIAUX=DWNIDSJEAZSEJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213468
SCANS=1985
86.09713	7003.830078
93.034309	134.701324
96.970146	90.862152
97.011147	16425.416016
97.023438	169.014618
97.798294	34.41502
99.007759	488.263794
123.043274	411.767303
129.102417	2534.303711
131.112793	29.738144
149.022522	115.052132
151.039001	4294.419434
157.097015	645.271301
160.034592	204.168488
176.033768	106.3461
193.014008	641.072937
193.049454	2390.037109
262.104767	10.330781
323.125031	70.68454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213469
PEPMASS=441.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216691-95-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
INCHIAUX=HIJCSNHREFFOML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213469
SCANS=1986
69.070091	110.216171
93.032112	95.250168
107.049057	410.113495
115.054298	357.503082
117.057915	488.616577
120.045311	2000.087769
121.028992	621.19989
125.01516	237.586716
129.007889	63.317478
129.070602	407.24881
130.064377	74.949692
131.07225	511.406586
138.010483	100.93338
140.025421	280.719269
141.069748	5140.910156
141.081955	43.082932
141.091278	75.250168
150.0121	194.03331
152.026428	365.81781
152.062958	822.241394
153.06987	4579.241699
154.078766	105.050308
155.087021	204.417404
156.080109	402.718933
163.005692	89.23317
166.042282	415.947632
169.067337	157.751892
180.021469	416.547913
181.064819	4502.654297
181.087021	141.650589
182.019135	82.90007
183.682129	24.983002
193.016907	245.968063
208.075867	113.70089
209.082809	432.885132
231.079987	152.634277
243.04451	920.430542
246.06929	352.029877
257.046997	1544.984619
259.043579	274.012878
261.078949	255.086334
271.064148	3356.460938
271.074982	252.130966
272.046722	181.416031
272.08551	90.183548
272.105835	159.763397
273.058563	425.982452
274.078949	131.934753
279.081757	169.736267
285.043457	207.063873
287.058929	581.781067
294.095276	72.700203
294.106201	180.283478
299.046326	79.549965
299.057922	656.441772
366.104065	99.883072
384.115295	574.356079
397.119507	85.333107
406.16571	105.551338
412.109497	935.046265
413.143616	581.52771
441.136871	19185.345703
441.163116	232.146118
444.730652	10.483345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213470
PEPMASS=327.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=956590-23-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O
INCHI=InChI=1S/C17H18N4O3/c1-20(2)6-7-21-15(22)12-5-3-4-10-8-11(19-17(18)24)9-13(14(10)12)16(21)23/h3-5,8-9H,6-7H2,1-2H3,(H3,18,19,24)
INCHIAUX=WCKZRLOUKYFJDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213470
SCANS=1987
68.998001	127.668739
72.081718	404.879974
113.038429	37.944489
115.054138	487.289032
130.582352	27.893486
140.048965	1434.17041
141.056412	53.217606
142.065323	1219.804688
142.07782	98.196388
164.045074	21.871143
165.044525	3138.2854
167.060211	1096.27771
168.043716	155.568481
170.060181	1245.987427
183.054352	235.290939
185.06395	72.435127
185.070496	101.281731
193.0401	846.389648
195.054428	1335.988403
196.039703	1362.175781
196.052811	118.143066
210.054337	65.683739
211.050049	451.956482
213.064926	80.86969
221.022247	87.479248
221.034424	6835.723145
222.154785	14.344114
224.030518	37.005764
237.066742	225.394104
238.040405	20.541172
238.049759	197.116318
238.06102	679.842896
239.051254	127.870811
239.08252	1912.687256
264.824921	24.983648
264.901001	31.877317
265.060852	41473.363281
265.079987	239.135849
265.533356	26.558136
265.54361	33.287216
265.779114	17.96637
265.995667	22.044083
266.226135	35.11467
266.448853	23.622175
266.567749	11.848895
266.823425	16.448814
266.949371	10.538338
267.050629	22.404367
267.089752	24.46685
282.064545	23.762033
282.073273	51.105446
282.087463	18996.320312
282.107056	43.9244
283.897858	25.079782
327.144257	93.603386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213471
PEPMASS=577.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantethine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213471
SCANS=1988
68.048187	422.270355
94.028297	212.621902
96.055153	2509.796143
96.065224	122.827011
114.064735	92.950119
122.057816	1071.997314
139.084091	4290.717773
139.099365	61.952515
196.094116	444.791687
267.130341	954.078247
332.082611	152.197922
333.089996	731.439148
447.168854	859.282532
475.166046	413.490021
561.213623	42.301674
577.230774	19974.708984
577.372925	22.175379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213472
PEPMASS=555.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantethine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
INCHI=InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
INCHIAUX=DJWYOLJPSHDSAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213472
SCANS=1989
43.020012	111.480698
45.034824	41.023262
55.018784	113.468712
57.071571	282.486023
69.071182	96.029938
70.02993	44.427261
71.061539	2247.942383
72.045753	724.925659
73.029343	497.404144
76.022552	134.514816
77.005783	1427.709229
79.001648	120.450905
83.050812	38.478294
84.044838	190.185745
85.020622	62.786453
85.065125	397.041687
86.060211	316.443787
86.098038	113.03727
88.021568	166.991013
89.07148	136.071609
95.049576	571.277588
98.023994	662.103943
98.03157	109.915688
98.059113	155.600662
98.064598	76.300865
99.05542	681.130005
100.039909	404.160858
100.07692	280.421539
102.037804	109.384003
103.031281	134.238358
107.993622	468.456909
111.008583	68.909363
112.074646	156.531006
113.059586	744.814331
114.040367	126.509697
115.087082	301.392914
116.033348	267.136414
118.032188	7499.510742
118.051125	86.391907
119.027611	59.572838
120.028618	190.151459
124.076004	549.292358
125.021011	37.158344
130.031509	4512.813477
130.0466	77.13176
130.087387	285.762909
131.028595	58.73592
131.063339	119.943123
131.069946	270.027679
132.027756	161.302811
132.046341	143.784073
132.102112	228.842453
136.023071	130.527298
142.085754	1058.018555
142.094604	125.018227
147.058502	17095.322266
147.073196	114.372833
148.053589	81.913162
149.054321	496.591431
149.074951	488.734009
150.005096	113.421471
157.043167	285.125488
157.107651	152.695816
159.058029	438.429504
160.095825	131.831131
162.004822	79.764023
166.087921	48.214878
173.037064	366.532349
175.052795	271.097809
178.0336	77.60331
179.030777	62.598122
183.110947	194.557281
184.096436	867.042969
189.050842	69.618233
195.061951	318.549438
201.067261	90.784554
202.10582	454.75177
207.061859	603.232605
213.125961	51.800106
218.089966	83.971321
218.097931	106.42028
220.104538	34.559574
224.088562	2653.868408
226.085526	82.264801
237.072357	273.106995
237.107483	52.387211
248.08609	140.323166
250.082489	40.290134
251.069214	99.478149
253.143723	53.754883
259.111053	520.460815
265.106018	46.890839
266.086884	45.273094
266.098969	1580.195801
277.114655	462.356873
277.122528	548.754578
278.098236	4722.17041
280.114044	43.281948
282.141174	40.512161
295.106812	182.651611
295.114746	76.755432
295.125519	17304.8125
295.135651	51.422787
295.144409	55.580738
297.121887	1142.739746
305.110474	1073.473267
313.155304	39.386021
321.105347	51.811771
323.120117	112.578026
329.154907	40.717411
336.140015	401.894409
354.150818	66.441887
378.150238	357.479919
389.158813	43.885494
389.166962	140.676239
390.150726	195.699646
407.177582	5453.333984
425.189331	2734.174561
427.18042	171.046921
435.176727	75.421501
463.169128	84.169609
519.231384	249.528625
537.240356	2595.385254
537.279846	41.914524
538.227966	139.426529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213473
PEPMASS=345.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=102612-16-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc(Cl)c2oc(Cc3ccc(OC)cc3)c(C)c2c1O
INCHI=InChI=1S/C20H21ClO3/c1-4-5-14-11-16(21)20-18(19(14)22)12(2)17(24-20)10-13-6-8-15(23-3)9-7-13/h6-9,11,22H,4-5,10H2,1-3H3
INCHIAUX=PLRQEJPVGOQVSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213473
SCANS=1990
36.907928	11.0
43.019653	278.0
46.945187	11.0
59.049271	82.0
67.057907	118.0
79.056389	241.0
97.065552	132.0
98.031937	76.0
103.039307	100.0
104.361977	11.0
109.065491	303.0
111.043907	135.0
118.071373	109.0
119.085548	113.0
121.099266	22.0
121.106178	102.0
125.098289	93.0
135.081451	100.0
136.411774	11.0
140.015945	67.0
158.718048	20.0
162.587906	11.0
174.33609	11.0
175.36618	11.0
177.061188	109.0
213.108765	120.0
223.844833	11.0
224.037567	99.0
239.036819	76.0
290.767548	11.0
367.104004	11.0
373.863525	11.0
420.571381	20.0
429.976959	11.0
550.587341	11.0
573.763245	11.0
583.070251	12.0
671.862183	11.0
900.838074	11.0
970.089478	11.0
979.542847	11.0
987.699158	11.0
1019.298157	11.0
1133.789551	12.0
1193.416382	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213474
PEPMASS=401.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL277482 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2ccc(-n3ccnc3C)cc2)n(C(=O)c2ccccc2)c(=O)[nH]1
INCHI=InChI=1S/C23H20N4O3/c1-3-19-20(27(23(30)25-19)22(29)17-7-5-4-6-8-17)21(28)16-9-11-18(12-10-16)26-14-13-24-15(26)2/h4-14H,3H2,1-2H3,(H,25,30)
INCHIAUX=HDGGLRXLUOOMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213474
SCANS=1991
39.091805	11.0
51.853558	11.0
54.900814	11.0
63.373821	11.0
105.033714	69.0
116.056023	146.0
118.066254	107.0
158.083649	1691.0
162.419724	11.0
172.058304	114.0
184.084656	96.0
184.218933	11.0
199.123886	13.0
203.079453	18.0
210.108963	77.0
222.858994	11.0
225.115555	107.0
225.127869	337.527924
240.135651	109.0
242.12822	110.0
254.088745	123.0
255.131287	69.0
267.099396	74.0
267.124542	1203.0
267.135345	60.0
269.698212	51.0
280.107422	198.0
281.132355	11.0
282.107544	62.0
295.117706	820.0
296.126953	1538.409912
330.146545	143.0
340.140747	105.0
346.115082	254.0
357.172546	253.0
358.154724	186.0
373.168396	57.0
401.161804	2336.890869
819.051086	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213475
PEPMASS=340.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edivoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC(O)(C2CCOCC2)C2CNCCO2)cc(F)cc1
INCHI=InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3
INCHIAUX=CPBHSHYQQLFAPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213475
SCANS=1992
34.013474	16.221741
42.035851	376.54068
43.019855	393.476471
43.043652	821.104065
55.055721	1464.409668
55.063854	27.12331
56.05088	3374.141357
56.061615	118.023857
57.898277	116.899246
58.066303	22817.267578
58.075596	245.488449
59.06255	141.617157
65.039993	115.161682
67.055809	413.547974
69.071236	159.96666
72.045456	431.037689
72.080803	103.810028
74.060997	1728.9375
74.069572	87.054298
77.03875	282.739044
77.091438	34.360462
79.054352	410.839142
81.035034	97.207191
82.067184	108.660934
83.029404	1420.973633
83.050056	5879.464355
83.055115	127.707619
86.060623	6302.518555
88.075775	431.738159
91.054718	832.4953
93.07222	256.545105
94.065491	190.069305
95.054237	43.64846
95.084862	93.044167
96.037209	71.892105
97.065262	1890.159912
98.059868	410.399841
103.054817	243.191315
107.074036	111.69368
109.006569	73.025253
109.045212	21176.8125
109.05722	220.491516
109.066002	148.362183
110.10006	84.636864
111.060295	2455.486572
111.066475	191.360184
111.073196	31.164675
111.093475	46.004036
112.075882	540.006958
118.07428	138.853333
119.050041	147.3564
121.063393	158.496872
123.034897	155.859451
123.060333	99.4963
123.07933	85.506554
124.076706	74.089294
125.03965	654.115845
125.081032	100.575798
127.055763	333.510345
137.051361	1166.756592
138.091492	354.590454
139.04512	94.72467
139.05513	17326.158203
139.065063	58.721153
140.603836	14.342319
149.041199	245.1577
152.108276	354.992004
153.069748	112.467209
163.054428	194.153992
165.070572	413.38028
177.07048	475.110382
178.234833	15.392002
179.07811	80.637787
179.085892	202.54744
182.11644	205.757492
188.058777	85.206863
189.069382	312.627289
196.133743	134.976395
201.072296	92.88501
203.087601	306.391052
207.119125	36.376366
212.101135	38.952484
214.075989	133.521454
216.095398	212.566467
219.116333	227.064819
221.098129	271.345001
229.101303	302.310028
231.119888	63.547997
235.113556	114.103455
236.107986	527.727783
240.140533	74.376373
243.119827	266.994446
247.112961	628.691406
261.131226	202.089523
278.153809	389.684357
322.156464	60.332767
322.181976	4057.911621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213476
PEPMASS=371.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213476
SCANS=1993
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41.04044	251.636917
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224.073547	4345.956543
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353.226196	17717.277344
354.122223	14.533756
354.263489	48.514519
371.237305	341.298767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213477
PEPMASS=528.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213477
SCANS=1994
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306.051208	157.306686
321.075836	10345.726562
321.097382	10.209922
335.092957	87.008347
363.085449	1569.450806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213478
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ReN-1869 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1
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INCHIAUX=RXWDEUWOJGGNHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213478
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316.205566	186.330505
344.204193	96.714287
362.212097	3988.482666
362.233063	29.344492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213480
PEPMASS=450.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131631-89-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
INCHI=InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
INCHIAUX=KSNUCNRMDYJBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213480
SCANS=1997
58.066483	1005.544922
58.071926	63.744713
72.045418	4588.203125
82.06662	110.808853
99.939392	50.007179
100.051399	37.57246
100.060585	20.241531
100.076233	60733.144531
100.087578	595.216553
100.599716	52.568329
100.639313	21.645239
100.955627	11.071857
100.98851	38.10862
101.073463	231.511444
101.200241	17.706493
121.028366	488.84256
186.089203	43.048626
213.139465	202.374451
220.097305	242.978287
231.148315	91.203476
450.235382	38.073654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213481
PEPMASS=544.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213481
SCANS=1998
44.05114	1692.365479
56.051075	116.531769
57.071007	328.663696
58.066635	626.239319
58.518814	15.559999
60.045372	214.775787
68.050621	138.422256
72.045601	1153.573242
82.06501	40.225002
91.05455	1486.334473
103.053696	121.607498
105.070518	394.721375
115.053543	64.798553
115.060196	84.426132
117.069427	396.207001
119.071167	13.094377
119.085915	152.491013
120.080772	4821.99707
120.089272	41.449146
120.096184	50.698105
128.062698	73.027588
129.07016	1854.575562
131.085098	618.286804
133.064163	681.15625
134.096634	6397.995117
134.107697	267.446655
135.094574	133.572021
146.060272	238.519501
146.065964	75.434212
146.095856	2473.121582
147.080414	120.077621
148.112122	538.44812
150.091431	6586.99707
150.10434	19.704853
158.096222	148.789337
160.111923	1031.510498
164.068802	123.893776
164.107101	1608.729004
176.106705	540.436279
181.134018	1759.83606
181.935257	12.662107
190.122437	25.25198
193.132477	1006.694763
250.159149	192.258179
264.178406	30.703192
266.156372	147.083481
292.170471	47.434368
309.196533	830.757751
326.220032	334.072418
327.195251	23.226528
327.207581	1532.447266
327.232025	82.579933
328.214539	36.623325
335.176178	75.886528
344.055939	27.015152
344.21579	169.596268
344.233795	23564.646484
344.255707	137.162979
345.284149	26.260483
345.803833	11.02352
353.187714	135.493698
366.215637	27.461861
370.212799	210.500778
414.204468	21.028963
432.212677	781.259338
444.288025	345.48587
488.272339	34.261604
651.373291	11.410468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213482
PEPMASS=566.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213482
SCANS=1999
366.215546	2594.328857
366.235626	36.517849
466.266815	175.77681
467.277527	45.95137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213483
PEPMASS=451.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suvorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1
INCHI=InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
INCHIAUX=JYTNQNCOQXFQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213483
SCANS=2000
51.025875	45.754948
77.039833	1062.098511
103.054054	823.471802
104.049614	9079.756836
104.058212	122.573784
130.065247	121.198967
131.06044	692.317627
132.044296	1168.230103
159.053497	457.906952
186.008072	18.478128
186.06601	52095.714844
186.076248	63.662354
186.084229	489.450378
186.740143	19.060041
186.820969	19.628204
186.939056	22.203287
186.965088	24.63521
187.316437	43.81308
187.514908	16.524252
187.592346	13.321041
187.663696	32.953911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213485
PEPMASS=791.866
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ioxilan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
INCHIAUX=UUMLTINZBQPNGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213485
SCANS=2002
344.973846	47.837391
362.983032	22.963892
374.983398	27.857912
400.996216	18.170324
404.999207	15.208861
419.01535	35.443752
435.015076	25.167723
436.037079	50.248627
449.022797	84.470955
451.82373	27.228535
451.831665	22.756361
470.870941	21.828169
471.874054	44.570896
496.053314	25.673988
498.856812	12.477541
498.865417	28.454781
498.881226	16.601902
512.870972	19.380955
512.880676	68.451035
530.886047	24.612988
530.894226	55.449509
545.91156	64.226913
560.896179	41.347866
561.923279	17.161846
561.929443	87.0373
561.943604	10.862504
572.901184	86.869522
596.761841	18.817631
602.905945	18.553408
602.915161	37.640877
622.78186	16.220518
622.942566	15.598407
622.960754	25.508141
626.773376	82.904961
639.755188	13.750706
687.824158	15.570621
700.80127	21.388807
700.809509	20.256933
773.823242	14.475095
773.853455	224.583023
773.857666	51.981995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213486
PEPMASS=342.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deambp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2c(ccc(OC)c2)OCc2c1cccn2
INCHI=InChI=1S/C20H27N3O2/c1-4-23(5-2)12-11-22-20-16-7-6-10-21-18(16)14-25-19-9-8-15(24-3)13-17(19)20/h6-10,13,20,22H,4-5,11-12,14H2,1-3H3
INCHIAUX=LHJPLYUWEHXOOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213486
SCANS=2003
44.043861	96.580353
55.013691	119.502037
55.049263	45.608109
72.0784	82.928368
79.016006	195.436249
82.003593	158.266617
92.047638	104.648827
96.104164	53.703514
100.111572	372.177338
101.114365	104.640099
109.026955	40.758755
115.052338	226.898453
116.049934	459.632721
128.060577	277.217957
129.056976	1971.258667
138.003342	46.970093
139.053879	1833.192017
139.066391	57.314438
141.069122	95.257164
142.065689	391.764954
143.066467	91.581352
144.082809	67.931366
154.064941	12743.262695
154.072662	114.29644
155.072906	24730.949219
155.08873	199.702423
157.051727	294.14389
160.077957	197.19426
165.057312	289.193329
165.925568	36.657837
166.016693	35.486649
166.055252	51.965942
166.065231	18953.779297
166.080673	189.513962
167.092102	34.963711
167.52179	20.580507
169.05246	226.578934
169.086975	105.445633
170.059998	669.759705
170.09639	630.028931
171.08046	299.891724
180.079773	251.748428
181.088394	563.095276
182.06015	2006.459717
183.051071	67.605682
183.067902	36072.242188
183.083359	260.855621
183.840485	49.568272
184.054443	262.975067
185.058014	55.410606
185.974716	16.090425
194.060425	12645.022461
195.071442	477.306396
195.334976	12.354991
197.083282	280.198212
198.069229	126.298065
198.091446	52101.367188
198.108566	502.809204
198.508408	57.24271
199.076523	190.731003
199.141968	17.150423
199.186417	10.994008
199.318375	38.833088
210.053162	313.559326
211.062714	6271.67334
211.079956	134.632599
226.086929	83278.40625
226.104996	1250.176392
226.204742	32.800987
226.215546	92.882713
226.522995	42.619415
226.532532	51.349487
226.825302	16.993382
227.25351	21.932758
227.312714	48.652218
227.332855	88.92263
227.370789	36.467369
227.441849	46.490067
227.632751	27.274904
227.672913	11.952222
227.70372	27.181852
227.734406	37.162392
228.048615	35.962814
228.358429	23.399891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213487
PEPMASS=363.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remifentanil Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1
INCHI=InChI=1S/C19H26N2O5/c1-3-16(22)21(15-7-5-4-6-8-15)19(18(25)26-2)10-13-20(14-11-19)12-9-17(23)24/h4-8H,3,9-14H2,1-2H3,(H,23,24)
INCHIAUX=GFJKFSFFMHOISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213487
SCANS=2004
25.972683	58.499184
42.027569	1261.505859
45.027809	246.850021
51.018494	144.056381
53.034225	11357.498047
55.013668	85.916801
55.049877	1145.048706
56.046268	392.149963
57.02969	1617.256714
58.061573	424.943634
59.045605	7403.13916
59.0541	139.203613
60.040936	162.181183
67.051529	149.787628
71.046638	517.635986
73.026352	171.571976
77.034241	177.53038
78.040436	104.4636
81.031792	20475.632812
81.043159	104.147232
81.068275	79.723595
81.117973	36.719208
81.807213	42.328407
82.063095	295.381531
83.047531	1182.842529
84.042747	8300.488281
84.079247	79.297211
85.063477	1955.461792
85.073784	59.130814
86.058754	678.967712
94.063965	1942.773926
96.079483	565.85553
102.054253	7592.36084
106.064545	535.181152
110.05957	729.781067
110.095329	880.680115
113.05938	43534.0625
113.071884	474.109497
113.369247	20.598797
113.375938	11.9792
118.063782	799.183899
128.071014	795.411621
130.062668	250.90477
131.073135	647.424744
132.083099	173.845642
142.085434	473.191589
146.096497	12269.323242
146.115616	83.359604
148.112	106.854408
152.071884	119.016418
154.085388	575.205383
158.0961	902.52594
170.116974	118.188828
172.097382	102.239189
187.125076	524.883423
202.123795	1684.088013
203.153763	1344.978149
214.107864	8326.754883
214.119324	71.69239
215.303299	19.422003
243.146301	60.629997
247.14389	7302.595215
248.689117	33.567596
259.179962	1174.708862
303.172241	376.635529
307.161682	107.266006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213488
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ruzadolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(F)c(N2CCN(CCSc3nnc4ccccn34)CC2)cc1
INCHI=InChI=1S/C18H19F2N5S/c19-14-4-5-16(15(20)13-14)24-9-7-23(8-10-24)11-12-26-18-22-21-17-3-1-2-6-25(17)18/h1-6,13H,7-12H2
INCHIAUX=LOKBLLCVOKCEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213488
SCANS=2005
42.027813	902.034363
43.048363	101.465012
56.045437	4507.471191
58.061783	184.70607
68.046761	1456.575562
70.062584	3977.844971
78.03244	105.972008
83.060387	187.427719
84.079544	34830.515625
84.088898	255.9767
84.78392	14.78849
85.076653	77.195946
89.037331	133.77449
93.044594	108.46344
95.028343	106.830482
109.044022	157.650085
113.020004	187.917587
127.035873	1377.308105
128.029892	172.833603
135.047333	63.28149
136.055786	159.353043
140.030792	17219.978516
140.040787	292.720062
148.055725	561.648621
153.038956	245.441711
154.046967	688.42627
156.061401	1471.40918
168.062119	12280.012695
168.079178	88.707542
170.077972	73.718506
177.080994	75.816483
178.046494	423.131866
180.061554	558.57373
182.07753	439.514832
195.073303	329.02182
196.080383	8019.066406
210.095413	173.891159
223.101761	125.800919
225.120224	43713.496094
225.138962	254.301758
225.565109	34.534992
226.703476	38.451012
227.995911	14.53499
376.144073	79.31105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213489
PEPMASS=413.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213489
SCANS=2006
55.052097	32.402534
56.04567	212.34404
65.036186	495.440582
67.051735	128.66861
68.046898	248.819946
70.062782	96.03125
77.03656	373.532898
80.047157	48.434669
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129.068268	152.887039
131.085037	66.647369
136.075455	79.115379
141.070038	56.156994
152.061981	717.195068
153.063187	26.168804
155.085495	74.45826
165.06897	637.225647
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166.077713	215.448715
167.085312	9227.05957
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181.101562	425.114197
184.112045	92.429306
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191.086685	72.134514
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198.128738	61.622475
200.105148	14.753775
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208.112411	82.209679
216.138153	271.643219
226.124207	510.981476
229.14772	65.927391
233.164963	776.029297
274.15921	40.252972
276.175446	1366.082275
316.167999	24.349386
342.184906	110.329262
396.228363	145.857147
396.237701	20.348335
413.258911	12856.030273
413.282928	67.858101
416.936798	14.608449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213490
PEPMASS=345.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eupatilin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213490
SCANS=2007
43.011524	22.790499
55.013092	53.172237
56.022072	137.240082
68.994537	290.490967
84.019646	327.524933
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102.046028	89.316338
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131.048706	59.593357
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147.04187	64.797623
149.023987	61.435364
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162.067245	282.486694
165.054092	114.602837
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168.001358	65.702873
168.005661	853.145081
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287.056061	38.199577
298.083771	35.282227
299.091309	62.686882
300.061035	29.609041
301.068604	141.725143
315.050659	367.696838
329.06427	514.109009
330.059814	86.147087
330.07309	6893.335938
330.09845	76.054886
331.736145	14.111856
332.024323	19.879433
332.0849	51.334686
345.08429	10.199223
345.096771	1997.80896
345.10791	118.029671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213491
PEPMASS=462.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213491
SCANS=2008
39.019238	35.132877
42.027058	72.052078
44.043579	389.391571
53.034672	140.67366
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55.05621	73.70488
56.045403	788.197632
65.037415	41.863529
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69.055054	192.275131
69.066154	56.305592
69.070015	72.195435
70.062737	1168.987671
77.03698	40.765972
80.046715	57.122162
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83.027092	36.900742
84.0793	1667.024048
92.047707	37.260708
95.074921	66.963333
96.079803	803.189392
97.077827	17.176712
98.095695	5619.374512
98.105499	80.566208
98.192139	23.77039
99.021355	60.849541
99.0924	67.564651
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103.053223	681.416992
104.294678	14.455519
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147.070206	43.31028
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155.061142	71.413544
158.044937	34.124947
173.064896	23.123108
173.071228	3152.084229
178.102127	69.011314
183.06015	269.969299
187.083023	22.063021
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196.069611	14.128745
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201.102432	3244.280273
202.108139	32.775764
202.525223	22.332981
203.066772	994.243042
217.08165	195.741119
218.128387	103.61274
230.128998	361.781311
232.114365	12.908138
243.097168	221.442383
274.141174	701.783508
326.172394	2408.955811
328.172058	69.951286
328.187073	11671.125
328.205872	36.959908
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460.221222	60.836555
460.630066	18.401707
461.707855	29.294128
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462.005951	34.584263
462.141418	16.748095
462.194427	36.284004
462.235931	25962.515625
462.262695	130.617447
462.282562	22.277594
463.223358	146.130554
463.281952	26.308018
463.743195	19.672318
464.221588	43.962696
464.30481	22.907568
464.325134	49.293831
465.656128	10.573435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213492
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-SFQ6J6N9F3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1
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INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213492
SCANS=2009
53.033447	112.684509
55.050381	2794.82251
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78.032028	52.945515
105.041008	53.669598
106.051117	78.146309
107.06044	61.748417
108.067009	72.531998
122.083931	138.321869
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201.127914	92.537491
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290.021057	45.190975
291.032562	69.149475
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304.041565	47.532436
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402.77948	42.32452
403.067047	20.106171
403.127625	6416.131348
403.420715	40.67041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213493
PEPMASS=441.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216691-95-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(Cc2cc3ccccc3cc2)N=C(c2ccc(O)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3
INCHIAUX=HIJCSNHREFFOML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213493
SCANS=2010
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89.03688	606.66803
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107.04808	2317.40332
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285.043213	1922.287109
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294.104553	656.151306
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349.145782	862.9198
366.101776	105.477989
382.097107	156.584213
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397.115723	274.57132
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413.141846	2200.537109
425.11322	88.452888
441.137024	90914.320312
441.16217	2197.809814
441.761261	159.765244
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443.367035	17.990871
443.427185	10.818389
443.450256	32.004562
443.662323	53.275841
445.7453	21.820671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213494
PEPMASS=327.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WCKZRLOUKYFJDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213494
SCANS=2011
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402.135559	90.0
481.955902	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213495
PEPMASS=555.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantethine [M+H]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213497
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reboxetine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
INCHIAUX=CBQGYUDMJHNJBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213500
SCANS=2017
25.904268	11.0
68.967552	11.0
111.043388	111.0
160.048004	220.0
273.604706	11.0
317.208679	11.0
357.460571	11.0
366.640961	11.0
831.260071	11.0
1057.601196	11.0
1152.88501	11.0
1179.783936	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213501
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reboxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OC(c1ccccc1)C1CNCCO1
INCHI=InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
INCHIAUX=CBQGYUDMJHNJBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213501
SCANS=2018
29.925644	54.833805
41.019524	362.167328
44.044262	344.083252
54.029846	178.36615
55.03756	61.787003
56.010319	69.26783
56.045555	15907.694336
56.053604	132.40007
56.724773	17.944136
57.053532	1200.687012
65.035759	569.086487
68.046738	166.617447
69.927597	25.321316
70.025955	1373.884888
70.065216	79.047989
72.042046	1387.782227
74.058159	40.133457
77.037361	202.884613
77.041718	168.48642
79.052124	481.656982
84.043533	782.726807
85.050713	14246.68457
85.061836	144.254593
85.773979	18.98307
86.047188	56.81427
90.914474	35.962997
91.040321	147.74437
91.052933	40103.785156
91.063988	383.67334
91.331406	56.031502
91.635887	24.356787
91.658936	17.83515
91.813828	26.354073
91.968933	15.966281
92.021019	22.219261
92.183701	12.478099
92.216568	18.385929
92.481102	15.934272
92.779945	11.683586
98.059036	1135.351685
103.053207	1159.691284
104.048538	64.283165
105.069183	2083.172607
115.053444	672.947998
115.058052	20.04616
117.057213	298.699982
117.069572	1305.196289
119.085365	179.088226
120.079781	79.819183
121.064919	42.516991
128.061371	165.020996
129.069794	497.665314
130.064697	1407.657471
131.050491	81.159447
131.085678	315.3237
132.080765	722.245483
133.065002	440.751251
133.072372	39.72366
143.071655	158.932495
144.082184	40.192154
146.096695	472.879181
147.079727	30.927328
148.076965	51.466419
148.112091	174.624634
156.081985	32.886051
158.096481	910.395508
174.090973	924.682861
176.107147	9583.25293
176.126785	46.52504
176.332031	22.788946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213502
PEPMASS=528.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213502
SCANS=2019
41.03183	131.732925
43.011826	412.014954
43.047939	83.291771
44.043446	386.867706
45.027824	161.151901
57.030319	121.743057
57.065628	68.150909
58.060692	468.006104
60.040474	449.275146
61.025993	87.473648
67.052109	226.567886
68.047081	75.314156
69.030457	171.880951
71.046707	863.510925
72.042236	1559.265869
72.049858	83.891266
84.079216	210.280701
86.058815	6459.908203
86.067535	127.330147
91.052261	93.801392
95.048271	519.109192
105.033577	113.910812
107.085495	68.314537
112.075851	216.664551
113.05899	1679.407715
115.053658	34.910873
121.0644	171.318237
130.086014	1682.116943
135.045044	346.751007
159.044052	47.946209
185.021759	147.185898
306.050629	347.637634
321.075897	14530.133789
321.094696	53.664116
322.096344	120.908546
322.262482	11.546564
322.344177	17.36002
348.059967	106.755669
363.086761	2089.539307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213503
PEPMASS=362.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ReN-1869 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN(CCC=C2c3ccccc3CCc3ccccc23)C1
INCHI=InChI=1S/C24H27NO2/c26-24(27)20-9-5-15-25(17-20)16-6-12-23-21-10-3-1-7-18(21)13-14-19-8-2-4-11-22(19)23/h1-4,7-8,10-12,20H,5-6,9,13-17H2,(H,26,27)
INCHIAUX=RXWDEUWOJGGNHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213503
SCANS=2020
42.027576	44.168812
43.011703	30.551634
44.044132	66.21524
55.050541	54.151695
56.04554	61.685623
56.107441	11.439662
65.035568	177.130264
67.052788	75.052773
68.048042	33.538933
69.0532	20.487574
69.067017	51.389709
70.062332	39.143826
71.046387	50.148815
71.053436	12.565531
77.036819	709.217529
79.052368	1019.512024
80.046669	26.658381
81.068481	49.23959
82.063774	55.29332
84.078789	96.447372
91.053085	11065.914062
91.062553	77.646935
91.071342	13.361468
91.917732	14.681639
92.046463	12.557393
92.183029	18.011154
95.084641	45.678158
96.080551	429.670746
98.09565	64.547653
99.043243	373.942352
103.053146	767.999695
105.06945	8642.462891
105.07711	64.212234
105.082863	68.386856
110.096565	65.628456
112.07431	57.506035
115.053925	1755.346436
115.064095	30.876703
117.069641	7972.036621
117.082489	63.711861
122.096359	158.801102
124.109268	45.878933
124.112556	689.093933
127.053902	192.850555
127.096115	29.752346
128.070068	75.87677
129.06958	1993.040771
129.079559	19.920088
131.086197	39.432945
140.070038	38.658943
141.069366	788.611145
142.086227	967.204041
142.099686	11.593146
145.067596	32.385738
152.108002	28.448238
153.07045	218.654968
154.070694	36.401978
154.086624	292.336365
154.104599	15.238153
155.060272	32.589226
155.085373	2093.453369
155.091385	26.19207
155.097656	31.874907
156.103302	122.320709
165.071213	178.037079
168.094864	17.850508
168.101654	1118.420776
168.106873	37.412449
168.118652	43.968502
178.077209	1114.192627
178.098419	29.206129
179.085373	1467.927856
179.105133	58.58699
189.067642	10.411549
190.077896	205.966644
191.085663	3623.496338
191.095337	66.400055
191.104721	17.435036
191.112747	33.785046
191.153259	22.549686
202.078323	46.685631
203.085464	766.912354
203.844269	18.781193
204.105042	21.070358
205.10144	1511.202026
206.109482	35.605667
215.083511	23.864088
216.093323	101.383453
218.108536	2046.241943
218.11972	31.061289
219.11911	21.701382
231.11705	265.708313
233.132309	5469.803223
233.147324	25.396641
233.709686	12.159462
234.128967	52.818962
234.144958	30.175894
235.171326	14.802094
316.205933	179.10466
344.199524	161.795898
362.211487	4437.901367
362.237061	21.871101
362.251404	15.382267
362.261047	14.141871
363.209534	11.804842
363.236298	31.471706
364.21463	53.428593
364.231567	34.542606
364.993805	12.786706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213504
PEPMASS=450.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131631-89-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
INCHI=InChI=1S/C26H31N3O4/c1-19(30)27-15-4-18-33-23-10-7-21(8-11-23)26(32)28-16-13-22(14-17-28)29-24-6-3-2-5-20(24)9-12-25(29)31/h2-3,5-8,10-11,22H,4,9,12-18H2,1H3,(H,27,30)
INCHIAUX=KSNUCNRMDYJBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213504
SCANS=2021
43.012218	120.020676
58.061153	961.304932
72.041969	6484.899902
72.048599	149.141235
72.052956	49.948055
73.038712	49.656055
82.064453	139.395233
84.07946	216.043594
93.032196	83.655975
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99.849037	52.770588
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100.024765	50.8172
100.034416	34.700722
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100.06485	96.532967
100.075195	85371.0
100.087372	1506.070312
100.225952	17.363894
100.36586	154.143448
100.37233	152.102661
100.588036	14.835085
100.675995	50.150379
100.705116	15.507112
100.727173	19.95048
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100.773987	13.857191
100.791954	10.385343
100.805611	14.631631
100.967384	13.39747
101.002434	32.210369
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101.035904	19.883217
101.071915	346.654388
101.158096	13.1026
101.207214	30.009298
101.310043	14.556239
101.364784	11.694022
102.643913	17.471075
121.028427	1351.948364
121.047218	51.325222
148.074524	48.609425
178.085083	28.959881
185.108597	87.424294
204.100937	88.82618
213.135071	51.783733
213.140076	215.743011
214.141541	42.423054
220.094925	274.39975
220.105301	44.459652
231.148453	185.437805
257.128906	72.689484
736.50708	47.006454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213505
PEPMASS=544.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213505
SCANS=2022
44.043865	2389.538574
56.046539	373.680298
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250.158966	455.322357
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266.154083	207.928574
280.171112	157.22139
292.169586	141.484116
309.19458	869.439026
310.180634	57.100044
326.222412	355.795532
327.206543	2944.507324
344.200745	20.397429
344.212189	106.068756
344.233948	45282.253906
344.256653	367.038422
344.69104	24.593466
344.734772	13.466715
344.755371	16.572876
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344.783051	30.719305
345.18808	19.608006
345.226929	178.445816
345.268829	27.95302
345.578033	27.345888
345.761414	18.678293
345.829224	25.692394
345.944275	10.004161
346.018463	23.081768
346.232025	49.948177
346.247314	208.488678
346.670074	20.341833
346.679626	25.613676
353.188263	168.006531
353.218719	28.230152
370.213684	441.48407
414.203552	146.667755
432.21347	1072.788086
444.284729	254.57103
488.27301	115.178185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213507
PEPMASS=567.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telcagepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1
INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)
INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213507
SCANS=2024
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127.04303	64.692802
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133.046417	95.240395
136.01413	35.846642
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137.033661	106.665695
137.047333	21.373852
141.050064	43.790287
146.054062	27.212664
148.049561	43.341473
151.036407	33.400116
151.059174	21.17733
153.05101	826.67218
153.062317	35.945988
154.050598	22.462172
155.042633	275.818726
159.059204	49.212704
164.04274	44.664944
165.052261	36.913273
167.067154	199.577026
174.066055	1892.387329
174.077744	36.556248
174.092896	31.098417
179.066879	322.05127
181.021652	225.866501
181.048386	38.305546
181.081284	182.386688
181.094742	15.644543
194.078323	73.172386
196.093353	470.537109
202.096954	528.186707
205.045547	47.454353
205.065292	40.34026
217.073212	79.889755
219.028229	20.1562
219.124054	13623.398438
219.140518	27.076666
219.65213	11.772182
220.141022	45.530632
221.124924	62.215832
222.072357	281.803253
235.070938	47.725014
237.142242	14.511114
245.103012	5746.09375
245.122879	61.027771
247.113068	48.323421
278.09671	1354.800537
278.105835	93.390472
304.072693	56.538055
305.107452	86.051933
306.093475	100.988045
322.102478	20.395914
329.088867	29.124798
349.09726	4989.053223
349.110107	49.605129
349.122803	53.297501
350.086792	23.632723
350.11319	26.443588
350.116608	18.37233
353.156433	20.654234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213508
PEPMASS=589.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telcagepant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCC(c2c(F)c(F)ccc2)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3c2cccn3)CC1
INCHI=InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)
INCHIAUX=CGDZXLJGHVKVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213508
SCANS=2025
133.102341	21.781153
137.09433	13.917389
241.107315	228.402084
251.202255	33.862896
371.075928	135.698624
589.194702	1439.617188
589.200745	210.388641
591.195618	43.587963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213509
PEPMASS=558.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1
INCHI=InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34)
INCHIAUX=DWNIDSJEAZSEJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213509
SCANS=2026
25.140467	89.0
44.043861	140.0
44.33942	120.0
51.575428	70.0
53.034164	135.0
55.775379	80.0
69.067375	456.0
73.061256	108.0
78.572075	100.0
82.074272	149.0
84.216843	100.0
86.089447	83.0
86.095108	12276.665039
86.670448	29.0
87.359077	25.0
87.552963	21.0
87.907516	64.0
89.416039	14.0
91.052757	134.0
92.056679	107.0
93.032639	573.0
94.604309	63.0
95.20565	85.0
96.86335	99.0
96.965401	41.0
96.993248	105.0
97.009972	31477.472656
97.018356	102.0
97.022118	162.0
97.549362	23.0
97.614525	32.0
97.620735	33.0
97.709213	11.0
97.802391	34.0
97.963997	13.0
98.044853	28.0
98.117958	51.0
98.480797	11.0
98.593056	24.0
98.667931	28.0
99.005814	722.0
99.302368	28.0
102.909363	46.0
107.253044	11.0
109.007126	133.0
110.014664	102.0
114.017365	97.0
115.051109	97.0
117.034027	92.0
119.008179	65.0
119.049072	307.0
123.044418	908.41217
129.101944	4344.0
129.902313	39.0
135.023148	64.0
135.041397	76.0
136.012299	93.0
143.120056	96.0
151.018127	83.0
151.03923	6640.0
151.046921	335.0
151.054794	103.0
151.659592	27.0
151.824051	24.0
157.09639	625.205872
180.083893	23.0
182.102341	167.0
191.051956	93.0
193.014465	1494.743896
193.049622	2760.474609
193.766464	25.0
193.812378	21.0
195.013748	193.0
195.334991	12.0
210.034302	101.0
210.041122	141.0
210.054779	71.0
225.10762	190.0
227.121613	446.0
229.030472	60.0
240.131165	68.0
253.098633	69.0
281.022003	11.0
293.166992	101.0
317.533264	11.0
323.124298	42.0
345.155975	51.0
350.675201	11.0
369.268066	11.0
402.910736	11.0
420.127411	11.0
460.427826	11.0
791.909485	11.0
935.335144	23.0
1179.363403	93.0
1181.677856	46.0
1184.037964	11.0
1256.322144	11.0
1259.641479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213510
PEPMASS=580.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamoylamino]propanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(NC(=O)NC(CC(=O)O)c1cc2c(cc1)OCO2)C(=O)N(Cc1cccs1)Cc1cccs1
INCHI=InChI=1S/C27H31N3O6S2/c1-2-3-8-21(26(33)30(15-19-6-4-11-37-19)16-20-7-5-12-38-20)28-27(34)29-22(14-25(31)32)18-9-10-23-24(13-18)36-17-35-23/h4-7,9-13,21-22H,2-3,8,14-17H2,1H3,(H,31,32)(H2,28,29,34)
INCHIAUX=DWNIDSJEAZSEJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213510
SCANS=2027
22.094286	11.0
44.015717	58.0
65.037415	67.0
69.030182	11.0
83.008965	112.0
114.091164	106.0
158.49295	21.0
169.268341	11.0
205.265762	11.0
240.552399	11.0
289.435608	11.0
310.076996	11.0
327.984314	11.0
335.490479	11.0
345.106384	252.0
371.092529	268.0
374.331573	12.0
388.11319	1517.988647
389.32605	27.0
389.4841	47.0
390.110474	91.0
401.147217	11.0
484.313751	23.0
547.5047	11.0
578.911316	38.0
581.033203	22.0
687.924866	11.0
990.927673	11.0
1175.86084	11.0
1180.172363	11.0
1240.986084	11.0
1259.28479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213511
PEPMASS=451.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suvorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1
INCHI=InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
INCHIAUX=JYTNQNCOQXFQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213511
SCANS=2028
51.017891	58.603191
77.036766	1305.767944
77.04866	28.895824
95.048012	68.476181
99.042725	45.27475
103.05294	780.449463
104.039665	76.948471
104.048714	15170.910156
104.05941	116.50898
104.06604	38.1404
104.671684	12.836594
105.068169	41.122894
109.062889	48.326374
130.065445	156.019623
131.06015	755.594421
132.044037	1862.408447
159.055176	1013.803406
160.052612	75.623512
181.013229	52.657993
185.8311	51.699135
185.94899	51.533195
185.988297	20.684639
186.009857	47.129353
186.054688	95.601585
186.066162	97042.492188
186.083328	1009.012451
186.161667	54.276634
186.16922	10.167336
186.188538	48.135445
186.463074	64.48436
186.470932	66.169556
186.854309	29.561548
186.95166	10.161149
187.244553	48.626026
187.291916	23.168867
187.32782	24.628656
187.349167	14.383132
187.428604	40.260883
187.604126	17.619616
187.775467	21.367224
188.009308	14.774229
188.159927	10.464264
235.127228	19.325058
275.177063	33.262344
305.137512	15.967047
451.167908	134.722443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213512
PEPMASS=473.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suvorexant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CCN(c3nc4c(ccc(Cl)c4)o3)CCC2C)c(-n2nccn2)cc1
INCHI=InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
INCHIAUX=JYTNQNCOQXFQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213512
SCANS=2029
27.272062	11.0
85.063629	118.0
95.084618	76.0
103.038467	92.0
110.103645	99.0
135.081558	55.0
171.663437	11.0
175.77037	11.0
179.073639	107.0
473.151489	818.206909
475.156494	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213513
PEPMASS=549.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NABITAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN1CCC2=C(C1)c1c(cc(C(C)C(C)CCCCC)cc1OC(=O)CCCN1CCCCC1)OC2(C)C
INCHI=InChI=1S/C35H52N2O3/c1-7-9-11-15-26(3)27(4)28-23-31(39-33(38)16-14-21-36-19-12-10-13-20-36)34-29-25-37(18-8-2)22-17-30(29)35(5,6)40-32(34)24-28/h2,23-24,26-27H,7,9-22,25H2,1,3-6H3
INCHIAUX=MCVPMHDADNVRKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213513
SCANS=2030
23.903057	11.0
25.56304	11.0
33.905682	11.0
47.052475	11.0
73.813698	11.0
86.903107	11.0
86.938248	11.0
87.931084	11.0
109.101044	181.0
123.042595	113.0
145.984619	11.0
177.180801	11.0
177.917465	11.0
195.097992	92.0
195.106766	98.0
217.513245	11.0
221.403442	11.0
268.392395	11.0
291.716644	11.0
321.241119	94.0
347.289337	84.0
363.127808	122.0
381.721436	11.0
431.316986	73.0
433.253418	93.0
443.017151	11.0
445.364044	98.0
448.73465	11.0
451.296783	96.0
470.566376	11.0
484.41745	47.0
498.497498	11.0
504.448364	11.0
527.233704	11.0
545.40094	58.0
545.422974	86.0
545.477966	93.0
546.454163	50.0
547.437317	156.0
549.376831	87.0
576.468994	11.0
612.351257	11.0
615.246155	11.0
618.054199	11.0
623.140503	11.0
765.597046	11.0
770.210205	11.0
958.70575	11.0
1026.336426	11.0
1097.268555	11.0
1192.828979	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213514
PEPMASS=369.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrithioxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213514
SCANS=2031
58.670963	93.0
58.96125	77.0
79.040771	102.0
93.053261	101.0
97.991035	39.0
106.065918	972.0
107.074959	262.501251
110.275352	56.0
122.061935	97.0
123.067291	711.0
124.048088	11.0
124.075874	3320.273438
124.08905	248.0
125.033127	23.0
128.404633	69.0
135.068436	1579.174805
136.037689	148.0
136.789795	62.0
136.97171	90.0
138.054642	1034.64978
152.069839	1537.0
152.946182	74.0
153.078491	6010.0
153.101608	118.0
153.665695	13.0
154.494263	34.0
154.54306	14.0
155.258499	11.0
158.925766	107.0
166.033691	181.0
192.983887	11.0
199.011078	300.0
199.92897	48.0
217.022354	207.0
268.126648	62.0
324.505493	11.0
329.663788	11.0
352.082611	167.0
415.343292	11.0
730.239441	11.0
1211.885254	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213515
PEPMASS=330.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sinomenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O
INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3
INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213515
SCANS=2032
42.034756	612.860657
43.017788	136.071091
44.04974	6807.548828
44.055672	95.964241
44.361645	30.94346
45.033779	282.687927
55.0187	198.722641
56.050171	274.615845
57.033813	347.692383
58.065212	5686.131348
58.070438	264.838959
59.04911	401.170502
60.081593	117.381462
67.055016	96.029526
77.039345	214.381882
79.054733	67.786224
80.061966	72.736511
81.069267	89.712845
83.048943	386.271027
85.028389	144.014252
91.054497	1148.010254
96.082382	320.727478
97.06279	75.984268
99.042999	140.831787
101.059708	104.683159
105.037544	75.534241
108.055687	198.028488
111.043617	143.960434
115.053795	346.169098
117.068886	102.541367
119.049118	199.565262
122.03627	561.144897
123.080559	1290.262939
128.060059	135.329529
131.051071	147.712387
137.060364	1706.715454
137.071976	92.099884
139.05455	271.746674
140.062897	331.868256
143.049911	146.980759
146.036514	101.072189
150.092239	636.617615
151.053635	338.32309
151.063141	23.759365
151.075348	1122.397095
152.061905	1223.335571
153.06926	4247.840332
155.049149	244.837479
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160.050308	138.158707
164.105469	80.544258
165.069427	1059.544434
167.085983	724.784363
168.057358	1477.194702
168.068253	102.660461
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171.077377	179.355194
172.051727	453.542297
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175.073868	158.821701
178.075348	263.876617
178.088303	293.158691
179.049011	546.768555
181.064484	6254.074219
183.04277	154.587799
183.081772	320.451111
185.06076	133.110489
187.075089	632.051758
190.076797	116.578979
192.100815	155.216293
193.065887	465.287231
193.110306	1017.581238
195.080399	2184.540527
195.095505	175.86853
196.051514	636.371338
198.068253	705.82843
199.068253	48.280174
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205.089554	92.369591
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207.044418	3167.325684
207.07991	774.746948
209.059998	2607.412354
209.097916	149.262817
211.073212	996.211609
211.093323	68.387993
213.091019	3367.147217
222.063293	83.672554
223.075333	3852.450928
223.090286	80.71788
226.062256	131.706238
227.068985	285.70929
227.107422	280.655518
229.110535	134.309189
230.097794	132.844849
231.103775	440.415161
235.074173	423.491882
237.095001	193.577362
239.070374	5480.012695
239.092285	49.839352
239.106003	500.018646
239.924698	26.876904
241.086044	3432.418701
241.109863	242.530731
242.114639	291.276245
244.106522	46.472652
245.117752	904.51947
251.067856	87.3759
252.076935	70.334641
254.093582	182.804016
255.102219	1799.659058
256.116241	134.802261
256.132782	63.968987
259.09726	208.226028
265.109375	64.196777
266.094513	151.589005
267.100739	493.405365
269.081146	163.268158
269.119751	146.205002
270.148468	342.737946
271.095886	526.456177
273.112427	510.407837
280.13504	335.358368
281.119324	261.216949
284.10611	261.810791
287.127106	219.493958
298.152466	105.72419
302.174805	237.939468
330.147217	64.532906
330.170044	21532.720703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213516
PEPMASS=348.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=257892-34-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1
INCHI=InChI=1S/C16H11Cl2N3O2/c1-23-13-5-4-11(10-3-2-6-19-14(10)13)16(22)21-12-7-9(17)8-20-15(12)18/h2-8H,1H3,(H,21,22)
INCHIAUX=FSDOTMQXIKBFKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213516
SCANS=2033
89.038208	394.547546
116.049843	7241.792969
116.065254	124.780098
128.051331	109.418526
130.064621	201.73349
134.060089	321.266937
144.04451	6503.650391
144.053543	100.409843
145.05426	127.391876
158.059723	127.831161
159.067795	4949.242676
159.087158	91.596718
170.047989	56.95089
172.039322	25300.316406
172.049332	138.273758
172.055313	117.014076
172.102768	60.114056
172.996826	34.918915
173.024414	19.918676
173.053421	28.733171
174.234344	24.704718
185.070831	110.715317
186.053955	608.467468
284.059021	137.56543
297.028748	228.004791
312.054016	74.46373
314.051025	43.89584
348.030304	14331.658203
348.047791	278.978516
348.053345	74.291412
348.141815	18.210815
349.401947	27.470585
350.027588	3895.927979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213517
PEPMASS=607.455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasidotin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C
INCHI=InChI=1S/C32H58N6O5/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39)
INCHIAUX=QMCOCIWNMHBIIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213517
SCANS=2034
42.03429	98.24279
44.050106	92.045372
55.054451	106.853142
61.763981	18.91123
70.065376	565.278564
70.073891	42.897598
84.081558	188.819061
85.088921	365.8797
86.084747	60.943287
86.09655	14684.457031
86.104301	63.561127
86.108864	110.151161
86.880226	16.077143
86.90712	16.167318
87.093925	99.617134
87.110344	43.856037
98.059128	153.163849
98.096519	147.262939
99.803329	28.172991
100.043457	17.969879
100.06427	17.703714
100.072945	57.843182
100.078056	22.061069
100.090599	48.705173
100.098465	36.800194
100.112373	50933.125
100.124153	836.882385
100.17054	19.111874
100.283417	27.26899
100.4021	74.408966
100.40831	60.673626
100.723312	11.45817
100.826813	14.315507
101.092514	16.901068
101.108505	189.872437
101.124115	20.481579
101.267059	19.301807
101.368591	11.198653
101.566315	12.280185
114.052185	23.359488
114.091614	1262.81604
115.086357	156.996506
126.054474	117.720436
142.086578	206.987778
143.118469	257.240967
145.133316	14.805845
154.159241	266.952606
169.170135	36.102795
171.148483	753.258057
195.114334	80.399345
196.133682	262.666107
199.181488	1499.276367
200.191208	35.607548
211.143234	53.302437
225.159988	25.75325
227.175232	7358.975586
228.171204	16.564186
228.185272	101.118469
228.25354	10.740357
268.195801	24.919054
268.201965	1270.401489
268.21283	23.179567
295.202545	253.452225
296.206085	21.351057
340.227875	52.531197
340.247833	47.76815
340.259521	11151.1875
340.275391	17.259058
340.281616	45.007492
340.289398	24.146338
340.683929	19.974499
341.180725	10.680631
341.283691	67.26622
341.517334	12.986377
342.278687	53.530293
381.283661	64.94001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213518
PEPMASS=307.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2
INCHI=InChI=1S/C18H14N2OS/c1-12-19-8-9-20(12)10-14-11-22-16-7-6-13-4-2-3-5-15(13)17(16)18(14)21/h2-9,11H,10H2,1H3
INCHIAUX=OCIJPMWDLRFFCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213518
SCANS=2035
30.995859	39.018108
44.979694	1192.292847
68.97892	295.149841
95.060577	602.448547
127.054993	93.361786
128.060959	85.481468
139.05455	202.886749
151.053558	97.427109
152.062698	1027.444824
153.069809	3414.746094
155.048492	606.006409
158.02037	239.21875
164.062805	551.317932
165.07019	2565.016846
165.083817	72.347656
171.027069	449.79892
181.060532	79.009842
181.066727	82.147491
186.013748	59.597179
196.033463	100.022865
197.041702	33050.445312
197.055389	156.427795
197.847427	12.813559
197.925613	85.693794
198.19339	26.481266
199.036102	437.377838
213.035355	152.148514
225.036804	17962.367188
225.049576	155.018631
227.031937	132.862274
266.06604	38.015202
307.089081	311.775665
307.101593	134.933243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213519
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162856 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12
INCHI=InChI=1S/C18H18N2O2/c21-18(22)11-4-1-7-14-13-20(17-10-5-6-12-19-17)16-9-3-2-8-15(14)16/h2-3,5-6,8-10,12-13H,1,4,7,11H2,(H,21,22)
INCHIAUX=POZDQLXUBPQRNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213519
SCANS=2036
43.018639	42.10936
52.031528	132.676575
55.05444	276.873871
59.049423	164.58754
65.038551	58.232964
78.033936	756.944824
79.041908	1722.175415
79.859291	17.387489
83.049545	60.275482
90.046204	98.304657
91.054543	666.543701
103.05381	45.724201
105.045059	400.727417
107.060112	63.581871
115.053711	122.590866
118.049355	44.697872
128.050461	232.239227
128.059998	49.48835
129.070038	82.652824
130.065323	1371.784668
130.079666	83.478302
132.08078	36.860199
140.062302	24.246408
141.068619	31.832027
144.079712	128.950348
145.098587	58.647457
154.064713	109.189087
156.077957	36.725029
167.072937	197.682419
180.079636	136.228256
191.074356	19.056906
193.075287	176.765045
194.084671	866.130188
195.091232	1329.302002
205.072342	48.719818
205.078323	74.268524
206.083527	566.985657
206.094955	42.368179
207.0914	2299.288574
217.086899	71.919067
218.083466	152.887695
221.105865	276.755829
223.085068	24.933973
231.091415	136.433716
233.107468	4299.566406
233.116867	45.136684
234.084442	11.133406
244.103027	20.453276
247.12178	41.444935
249.102478	37.001347
249.138367	1241.181519
249.154678	33.385448
253.106445	61.512516
259.125061	200.166
260.107452	32.250103
277.133972	1830.965698
295.14328	1613.106201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213520
PEPMASS=616.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LTD4 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)
INCHIAUX=ULMFXAMQUGLVGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213520
SCANS=2037
91.054253	228.237259
119.049347	77.363434
303.104401	53.766068
306.115448	287.349976
322.107727	346.188721
324.128815	65.593437
445.173004	2889.696045
445.206177	20.23596
463.184174	980.244263
464.178497	124.326118
475.131378	3169.317627
588.252808	52.701488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213521
PEPMASS=366.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revatropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1
INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3
INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213521
SCANS=2038
42.034039	697.299255
44.049892	109.282639
53.039539	211.046402
55.054543	581.64502
55.060806	73.041687
56.04977	886.013123
67.054329	219.616714
68.049347	1296.920532
77.039215	574.103027
79.054512	1786.390503
80.049889	126.351196
81.056038	32.21059
81.069878	6790.173828
82.06485	3680.425537
83.049568	93.092621
83.087418	277.173828
91.05397	2217.893799
93.069901	178.269028
95.071892	213.003098
97.066452	91.008949
98.06031	138.397202
98.096718	496.042267
103.054382	4036.027588
105.033508	1390.878052
105.070518	83.631111
108.079948	254.632446
109.979263	79.386429
110.035591	93.591736
110.096283	29143.755859
110.105431	103.453461
110.906036	21.362793
111.091614	79.059845
111.112839	66.587311
115.054459	322.419098
117.069847	3715.033691
118.041901	209.895981
119.085823	351.78067
121.066994	158.472961
126.090874	2096.859375
127.052979	402.269287
127.107117	63.938831
128.107025	6591.287598
129.069733	7827.756348
129.117828	42.087139
130.085617	100.698128
131.048965	473.03653
131.085251	793.757385
139.101913	76.654266
144.057755	354.236298
145.064972	410.869232
147.08078	409.731873
148.052521	261.125916
155.056808	108.300827
157.064987	424.5177
163.056747	33.238068
175.074219	258.278595
216.101822	25.253197
239.073517	236.083893
258.149017	4850.557129
271.155426	250.602844
272.164856	2558.852783
273.146881	56.227482
273.941772	10.099222
275.15152	4289.605469
286.178284	130.346359
300.161377	150.158844
302.132233	52.405376
302.174896	22068.986328
302.198944	124.146042
351.151825	381.141357
351.16217	49.446178
366.173553	2089.925293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213522
PEPMASS=368.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prucalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
INCHI=InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
INCHIAUX=ZPMNHBXQOOVQJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213522
SCANS=2039
42.034561	138.616959
44.050045	422.538025
55.054607	3176.053467
55.062878	52.301189
56.05389	36.91523
67.054657	78.363533
70.065331	4116.927734
77.038979	1121.817383
83.072891	178.727066
96.080788	689.455017
98.087097	73.946404
98.096634	23612.972656
98.109756	96.771919
99.11132	43.044857
104.049393	3157.458252
104.060173	30.763178
105.034462	260.208557
113.015594	911.378967
117.058861	243.031174
123.000298	695.106079
124.111862	689.659607
132.045105	2614.35498
133.044571	208.138367
133.052261	4962.893555
133.064362	116.829765
140.02652	1491.750122
142.025681	131.056519
150.010452	98.873291
150.99437	364.915955
154.006592	196.484421
154.123398	548.671448
156.138626	1847.837524
168.021393	833.192322
173.164948	716.24353
196.016037	100198.46875
196.032928	1260.111694
196.970291	37.028255
196.981262	38.819691
197.100357	16.61404
197.148865	20.180309
197.232178	15.383046
197.518555	28.149137
197.638229	30.078941
198.012863	10915.603516
198.023682	115.230995
213.041763	145.563354
280.09314	293.542664
368.17337	5801.114746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213523
PEPMASS=466.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1
INCHI=InChI=1S/C24H27N5O5/c1-3-34-20(31)13-18(15-7-5-4-6-8-15)27-19(30)14-29-22(32)24(2,28-23(29)33)17-11-9-16(10-12-17)21(25)26/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,28,33)
INCHIAUX=SSGOEPXWNBXKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213523
SCANS=2040
51.023792	94.146851
77.038803	767.206299
79.054405	7870.03418
79.061928	165.212173
79.064949	146.482269
91.054085	3603.872314
91.06601	74.842728
95.050308	136.289429
103.054405	3064.48877
103.06295	109.674599
105.069901	11823.0
106.065216	4167.569336
107.049118	23375.1875
107.061432	224.912659
108.344292	28.920332
116.049332	442.487793
117.073677	111.339218
118.063202	151.294083
120.068512	1151.918579
129.044342	36.437141
131.049271	7431.032227
131.086288	127.90139
132.079742	682.892212
133.101044	449.764099
133.10463	146.096466
135.080551	17486.382812
135.094833	97.54142
135.727402	33.737534
145.07608	311.207703
146.070969	915.380737
148.075577	195.76355
148.083649	161.515518
149.059616	429.867645
157.075577	1493.008789
161.096069	66.849426
162.103058	191.419296
171.055618	269.430847
174.101852	2774.545166
177.091019	749.37207
185.07132	296.900543
188.081818	1834.363159
200.081192	623.002258
202.098022	156.311172
217.10791	2342.978027
228.075897	1202.043457
230.073685	33.469357
230.085846	88.843796
243.087479	67.214294
244.090042	61.531498
245.101562	1676.821289
246.087112	159.931671
256.072418	176.117477
263.114655	109.781487
271.078735	95.869522
272.114471	2899.773926
272.130981	62.0816
273.097992	2930.788086
273.109863	51.198296
290.124695	16949.681641
290.135284	87.866615
290.143341	82.871445
291.108032	307.165588
316.105042	241.172073
318.151978	77.232407
318.159363	134.93515
361.123962	116.327042
361.130341	355.29184
362.129059	53.815613
378.156555	4998.225586
378.176483	177.657349
388.160645	17.392574
420.164246	338.77179
451.180878	37.049835
466.208893	2991.383057
488.194672	20.589153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213525
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odapipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1
INCHI=InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3
INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213525
SCANS=2042
42.034328	197.625046
43.018337	78.399445
44.04982	2865.905762
51.0238	87.824234
77.038612	1353.11377
79.054466	1812.493042
79.06385	96.547974
91.054482	1047.444824
91.06572	75.237572
93.070374	196.119675
103.054733	1293.307251
105.033974	51.287155
105.04657	65.359138
105.070015	5109.04248
107.04834	143.881561
115.054489	2217.001953
117.07	586.161316
118.041229	156.304398
119.08503	349.188049
120.057388	39.588177
121.065659	411.496887
127.053581	252.195129
128.061707	695.844727
129.084549	17.80382
131.049423	267.461487
133.064789	15559.551758
133.087112	51.423222
141.010422	1288.024414
143.009766	88.169617
143.050064	1322.813232
144.057159	4206.381836
144.064148	58.458366
147.080124	1577.569458
153.009369	71.480637
153.071426	114.919212
155.025375	653.704956
157.089737	63.15057
158.073547	50.553425
160.074478	240.979935
161.080597	268.854645
165.068451	62.830303
167.026459	167.521149
169.043152	175.832443
171.080948	769.50293
174.091614	146.179245
176.108231	89.24958
179.025665	4811.901367
181.041092	274.013672
193.099457	155.167664
196.05278	1541.446411
198.047546	125.132851
202.073273	88.480133
210.066788	151.900482
220.088043	201.317505
252.113739	107.35228
263.106995	553.325928
264.115662	1137.198853
264.132233	33.68848
270.042938	128.835114
271.089752	59.389141
284.058594	212.534439
287.085907	174.41806
294.150024	160.142044
299.084656	1195.289551
301.100067	260.458191
330.125092	4003.005859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213526
PEPMASS=335.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radequinil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1
INCHI=InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
INCHIAUX=JQOFKKWHXGQABB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213526
SCANS=2043
43.01873	94.777023
168.069122	41.885662
180.070618	54.65477
181.073853	71.075157
185.052399	136.910172
208.061249	103.135605
209.070755	317.564301
223.074432	33.333088
224.068741	384.898102
234.062561	27.262888
236.059402	143.39241
237.065338	463.930664
249.076599	700.523193
250.062515	56.762878
250.084763	1465.311279
251.065872	124.203194
261.077057	210.359085
265.109009	128.894058
276.075012	458.202576
277.071838	1483.755005
278.081909	2128.527588
278.092255	451.483887
279.068573	48.82095
292.093933	343.921234
293.08606	150.806885
293.103577	16449.353516
293.121796	144.804153
294.076477	275.105652
294.087189	2489.668945
320.092224	338.492035
335.114105	12747.314453
335.134552	45.625671
336.298462	19.162167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213527
PEPMASS=392.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1
INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213527
SCANS=2044
39.023464	51.112164
41.039246	122.380745
43.054016	39.057377
45.03458	286.143768
73.028679	250.600861
75.022873	27.967136
77.038582	83.645042
79.053825	38.75592
91.053703	260.671906
94.065353	49.022808
96.044525	72.400146
97.028542	21.693159
101.039001	182.008377
106.028526	40.721992
107.013168	41.221626
107.052864	29.197046
109.027962	46.431198
115.074829	33.289631
116.050339	62.607391
118.064911	304.16925
121.039055	23.007349
123.054604	79.580917
124.038406	21.579542
128.049255	97.205887
129.044327	124.465088
131.061783	22.669121
133.039581	70.124725
134.024658	12.577634
134.058212	31.41186
135.043762	22.637787
136.038788	163.008881
143.025177	24.089499
143.060303	101.439972
145.065704	24.725721
147.039703	15.236629
150.042664	17.335712
151.049301	62.406265
151.055573	38.880051
161.034836	267.148041
162.056137	120.774338
176.049606	22.68465
178.065216	115.657196
179.075455	25.128777
187.050659	63.571846
190.064377	48.262241
203.059982	30.894152
204.068863	38.831478
205.076599	51.84663
206.057114	41.946056
206.069519	47.39183
207.084061	11.723907
215.066849	11.261636
219.077271	34.357582
220.087479	182.334137
221.07106	46.366592
230.073608	60.268417
231.070145	21.893997
231.079025	169.021378
237.067169	54.217758
246.06636	18.407246
246.101883	21.886549
247.073593	65.44828
248.080872	322.640686
248.117538	99.594803
250.081955	21.622278
250.097534	164.088928
258.06546	45.532719
258.071899	17.156876
259.072906	79.525841
259.109955	23.313393
260.082031	162.822083
260.100891	28.958595
261.065369	16.705591
261.094818	26.942797
262.090485	40.434181
262.098236	102.09111
271.075104	41.017105
274.096466	30.456692
276.069366	33.607319
276.076172	280.699646
276.082245	38.369652
276.090546	34.375423
276.108948	21.029684
276.11438	92.547707
276.126068	13.954775
277.085754	469.284119
278.092438	4906.63623
278.104584	67.785431
278.112946	19.819469
279.089447	69.606712
279.102509	28.987064
280.109741	31.96068
286.097046	14.865519
288.110992	17.572672
289.084167	49.236557
290.092407	192.233353
291.100464	265.336731
302.094696	74.059227
304.095764	169.392776
304.108002	7635.65332
304.126801	105.193459
304.133301	31.466112
304.157471	34.520134
305.135803	29.334887
306.120178	73.831909
320.102509	21.251806
320.139709	13.478877
330.115631	12.289256
348.134308	965.958435
349.140564	42.663799
392.161194	4136.382324
392.18927	27.094393
394.160889	10.868619
478.975159	11.70469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213528
PEPMASS=529.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)
INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213528
SCANS=2045
53.038975	91.847893
54.034367	200.17601
68.048882	90.047455
78.035255	125.071297
79.055946	60.199379
81.04496	1189.679932
82.065689	92.270996
83.06041	1532.207397
83.067528	100.641602
93.033783	476.059723
93.044601	537.880066
95.060989	538.335632
107.066223	47.156597
108.043701	86.977554
109.039841	41555.792969
109.051956	488.555237
109.317772	18.526793
109.342178	46.895039
110.036751	169.47728
110.069611	39.953011
111.054169	227.824219
121.075294	67.383514
123.055145	9390.347656
123.064629	103.544907
123.742584	15.854878
124.074821	306.093109
124.259415	31.43997
125.067482	31.831125
126.065887	406.610962
126.076294	82.797951
127.04937	132.41983
133.860626	54.594406
136.038208	47.271862
147.090805	178.787766
150.06575	47.765659
150.905014	14.681866
151.03894	84.899399
151.050369	20673.466797
151.062668	242.2845
151.07222	64.804016
152.070862	62.386951
153.062195	14.480843
175.085159	141.666245
176.081696	289.401672
190.096924	158.503632
192.113907	66.4076
201.075684	113.898247
203.094681	44.508011
218.091385	648.89917
231.088928	198.120972
232.107071	76.963287
236.104858	92.70929
246.088364	42.907654
246.10759	60.906933
247.085342	77.440575
249.992111	18.665142
250.118729	14338.148438
250.131363	80.692726
251.414078	17.352821
253.175003	30.184013
259.08078	88.822578
262.154785	107.840385
278.113403	467.262268
308.151001	50.920723
314.078674	126.778549
329.197662	129.505051
330.202972	47.218872
342.192017	155.141205
344.198334	41.894295
354.120392	373.02655
368.137512	71.345879
372.1651	58.055805
379.122101	71.09581
396.128815	582.126282
396.142517	91.07373
397.137665	41.431675
400.213531	109.616539
410.141754	113.583397
428.155701	1315.273438
497.252136	63.209862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213529
PEPMASS=551.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)
INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213529
SCANS=2046
105.043007	67.36972
274.15448	237.945847
284.139252	65.276588
317.178162	28.428364
342.19635	87.947998
469.208191	97.534004
551.256958	1410.235596
552.254822	18.086535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213531
PEPMASS=366.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_613690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C
INCHI=InChI=1S/C17H23N3O4S/c1-11-14-9-16(24-5)15(23-4)8-13(14)6-7-20(11)25(21,22)17-10-19(3)12(2)18-17/h8-11H,6-7H2,1-5H3
INCHIAUX=LCOLXNYRAYSOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213531
SCANS=2048
42.034081	558.130432
51.022465	53.42804
54.034168	221.590942
55.018333	61.796051
62.005241	23.500967
74.005905	137.068771
77.03952	264.96814
79.054268	450.778534
81.032913	66.540855
83.060257	147.045593
90.045837	65.31871
91.053894	1228.818115
91.061356	134.088745
93.068901	91.112076
94.040215	36.205299
95.060486	1047.732178
97.075478	243.137268
103.053741	250.27832
105.069283	721.590027
107.048721	291.924957
107.086021	81.05349
109.065063	127.147644
109.077026	120.375748
115.032501	89.959702
115.054016	648.411621
116.055786	25.382835
117.05574	57.005978
117.070274	946.994934
118.041023	143.047028
119.048904	227.748413
119.085464	416.825684
121.064796	850.410767
123.091347	29.798994
123.096085	26.844795
127.05603	127.235161
128.063187	298.791473
129.070007	814.606567
131.048782	210.036453
131.070862	38.746151
131.086548	322.393738
133.064514	1064.435913
133.075439	142.228958
134.037201	224.312225
134.059555	155.517715
136.049576	163.64743
136.087784	79.042313
137.061172	261.282166
141.069687	28.778446
143.048019	55.827499
144.057358	502.743378
145.044327	45.790642
145.064499	2651.511963
145.071365	22.049093
146.096497	82.926445
147.080643	1162.94519
148.038986	56.664959
148.082947	29.158308
149.059402	377.907257
150.067337	1180.713745
151.075668	314.156067
157.065125	62.848343
157.072815	74.343002
158.072556	206.748581
159.022369	1482.026367
159.068024	50.396008
159.080673	1278.150879
159.087372	33.857815
160.075577	449.471375
160.088028	5605.819336
161.019333	31.091648
161.059921	1557.151245
161.082642	233.962372
161.096466	75.586449
161.168137	10.53316
162.052567	147.486618
162.067947	25.342791
163.073898	247.425522
164.083237	512.856262
164.107727	62.057663
165.091019	4666.810547
174.06842	126.437248
174.094284	52.44503
175.052124	25.015896
175.074982	521.482727
175.078934	59.381531
175.098877	661.058044
176.071365	142.532242
176.083008	3683.092285
176.106705	74.178085
177.033737	550.350342
177.07785	489.629059
177.090897	121.485962
178.099228	336.699432
188.049088	193.449921
189.091125	156.565018
190.098541	1888.981934
191.054138	21.024256
191.106506	7094.392578
192.10202	2745.133545
192.115692	13.113039
206.116714	726.378845
207.125397	6145.28418
207.133865	30.057121
207.14241	22.335133
218.119186	48.539722
259.143921	128.447433
302.186829	51.185513
323.107361	382.814545
366.147552	832.053955
368.138367	44.065968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213532
PEPMASS=435.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-17493 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F
INCHI=InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3
INCHIAUX=ODEBBNRINYMIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213532
SCANS=2049
40.181816	11.0
91.053635	236.0
110.633545	11.0
117.057899	84.0
132.08078	115.0
132.095215	80.0
160.08815	123.0
160.112747	552.0
162.083511	120.0
164.042953	66.0
179.073013	112.0
190.09729	85.0
199.07489	135.0
199.083755	36.0
229.082016	35.0
249.534897	11.0
259.092194	422.065216
261.911102	11.0
381.165192	78.0
385.306732	11.0
400.243805	97.0
417.869385	11.0
435.228088	141.923843
681.803894	11.0
986.168884	11.0
991.819336	11.0
1200.800659	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213533
PEPMASS=371.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Davasaicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1
INCHI=InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)
INCHIAUX=VVMIHZHLNJMAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213533
SCANS=2050
42.034859	218.957962
44.049973	6832.790039
44.056408	79.034821
45.061745	96.954308
55.055176	79.395393
77.037575	61.202332
79.055191	317.473297
91.054001	748.288391
93.070107	68.062775
94.041542	553.142761
103.054138	81.282242
104.062767	91.369835
105.069931	895.447083
105.081642	30.372095
107.047791	115.869049
107.086815	152.707596
109.065781	167.419662
117.068741	72.771347
119.085533	20845.996094
119.097824	92.375771
121.063232	118.691101
122.036812	1692.460083
122.059349	157.007736
133.099762	196.460205
135.043427	245.709488
136.054626	82.2705
136.076584	196.782822
137.059799	17532.902344
137.684677	18.695528
145.101578	159.066345
147.117111	4804.341309
148.074753	410.687378
149.060257	271.497925
150.083801	87.135666
161.134766	48.611286
162.092545	137.675293
163.063522	137.929657
163.07515	402.232483
164.046982	76.071243
164.143555	16607.283203
178.158203	59.324825
180.102341	991.811218
208.098709	1027.958618
328.190338	2525.276855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213534
PEPMASS=393.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Davasaicin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1
INCHI=InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)
INCHIAUX=VVMIHZHLNJMAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213534
SCANS=2051
239.095688	21.112436
270.076996	14.363548
393.216492	56.336349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213535
PEPMASS=399.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213535
SCANS=2052
135.049927	44.08527
146.039139	689.339294
173.049026	345.089539
201.046387	142.879684
221.058273	119.790359
221.064423	55.622433
223.062256	106.340813
226.038498	91.749748
274.077148	218.785065
275.064362	108.399414
275.084686	465.962036
276.070648	512.14978
303.079834	4045.67749
303.098877	28.195162
354.002228	425.003082
381.999176	10454.540039
382.016266	112.262947
383.996368	5237.270996
400.009094	1858.116577
401.024658	55.588219
402.005676	623.828552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213536
PEPMASS=421.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213536
SCANS=2053
31.547962	11.0
39.851963	11.0
49.858685	11.0
51.721138	11.0
72.667793	11.0
155.24675	11.0
164.161652	11.0
173.408157	11.0
238.669907	11.0
268.160065	11.0
308.865997	11.0
421.013824	149.0
492.629395	11.0
577.955322	11.0
649.566467	11.0
679.411011	11.0
905.067627	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213537
PEPMASS=426.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LS2265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O
INCHI=InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)
INCHIAUX=IYNIXDBLAVOMAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213537
SCANS=2054
69.033455	470.653503
84.081688	121.642189
108.011612	127.275085
121.028816	546.924377
138.995346	740.1698
140.991653	110.097511
166.053726	384.024933
233.036362	471.367828
235.03476	193.146255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213539
PEPMASS=435.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPENTHIXOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2
INCHIAUX=NJMYODHXAKYRHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213539
SCANS=2056
41.039558	101.266426
42.035473	232.179443
56.049259	1458.227905
70.065117	1979.068237
82.06514	2233.477783
96.08123	1853.434082
97.076164	5205.403809
98.097908	240.433441
99.093239	226.859726
100.075859	6341.061035
109.012238	87.840141
123.092697	191.151016
124.100067	655.135193
128.094193	2613.655518
221.038269	108.934288
279.042847	219.818878
305.060211	5873.378418
307.074982	1475.657715
362.118988	2050.210205
390.136963	1939.82251
435.170776	10628.785156
437.166321	426.340637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213541
PEPMASS=584.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213541
SCANS=2058
42.034431	129.167328
44.049973	453.82724
55.018738	79.3218
55.055214	337.608459
56.049751	492.763123
58.065868	69.904747
68.05014	183.70961
70.065086	755.477844
72.081245	533.840149
77.039032	210.723755
79.05452	461.230957
81.070915	84.775795
82.065407	276.423035
84.080849	12139.011719
84.092957	151.730164
86.060463	211.164032
86.097107	49.159119
93.069931	102.379707
95.04892	114.407722
96.08065	547.360596
98.095871	437.328949
105.069557	2366.534424
107.04911	1245.304443
107.062813	35.087833
110.086906	20.687452
110.096436	7519.576172
110.10759	184.643814
110.891579	12.247475
112.075439	42.072975
112.111351	231.384171
115.054222	65.795448
121.064186	119.968109
126.092239	757.439392
128.106903	3055.000977
128.114395	65.943245
128.123337	46.19825
131.046967	39.132294
133.064819	1872.308228
133.072556	38.736504
151.866547	16.706524
160.038193	59.701572
165.07785	40.514111
168.102722	44.773335
180.098022	11.310512
180.104248	157.350098
192.066193	206.848206
194.084274	153.774643
202.126663	49.367107
204.139008	974.029968
206.078537	62.270435
220.132645	3136.262207
220.146179	27.205925
222.1371	54.153946
222.148621	16900.820312
222.165817	99.448212
222.300995	43.444359
222.353516	18.268225
223.424408	14.711771
224.092178	620.296387
249.13385	73.241722
299.064026	349.699249
303.095642	86.369858
331.092133	1228.085815
417.165802	78.33744
451.149048	65.921684
481.162415	67.026764
520.206787	608.376831
552.217102	37.453964
552.231201	505.47168
584.260315	774.302246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213542
PEPMASS=606.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213542
SCANS=2059
55.054451	29.336075
84.081261	154.213211
107.050285	39.746494
110.096474	88.603844
128.107452	76.46933
133.053558	48.77058
150.089996	38.553833
162.016159	147.56163
204.141479	24.369423
222.149658	257.539276
223.145737	28.776779
224.092911	59.818424
244.12883	127.403496
244.135284	15.843901
246.072784	58.902874
353.071289	35.073292
353.076447	26.052586
369.099365	25.716705
385.101288	460.168152
385.105621	66.338699
606.242554	707.341431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213543
PEPMASS=379.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162075 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C23H26N2O3/c1-3-4-11-20(27)18-15-24-23-17(9-7-12-21(23)28-14-13-26)22(18)25-19-10-6-5-8-16(19)2/h5-10,12,15,26H,3-4,11,13-14H2,1-2H3,(H,24,25)
INCHIAUX=UWSBEYFISUDRTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213543
SCANS=2060
45.033707	146.682907
55.018536	86.572067
57.069897	284.807129
83.049248	21.03783
93.037857	23.385508
105.071869	24.565619
106.065453	315.458496
117.057304	78.663254
118.062469	83.416206
120.044655	79.143623
131.061111	51.651241
133.051849	39.655144
144.045944	88.726074
146.060165	85.215889
155.07283	42.193333
159.056412	55.219524
160.063019	97.867317
170.060287	68.691833
173.073029	37.7663
175.057495	38.642563
185.076294	28.2533
187.050064	361.065521
198.076736	70.182602
207.090149	38.371227
212.067154	32.757065
215.081482	77.262283
227.117477	29.533794
230.116699	53.367779
235.086685	109.97966
247.086655	70.517075
249.101578	863.281677
250.112686	274.657349
251.127029	33.43618
261.101135	90.568848
261.109253	32.585033
262.108948	59.386692
263.08197	130.36824
271.093658	52.674225
272.093292	61.637447
273.103821	432.527893
273.11441	56.002834
274.114044	36.699413
275.146667	33.369038
277.09668	1620.164917
277.130188	78.89386
280.159302	57.561779
287.117432	445.611145
288.130402	41.26897
291.111084	273.622223
295.144684	54.844418
299.117767	90.131378
301.132874	237.839401
305.12796	792.833862
305.146027	27.752371
306.168793	26.404366
306.176605	141.224411
315.148254	65.891853
316.154449	396.58017
316.160889	35.237026
317.129639	242.638931
317.164825	1474.493774
319.133057	29.74799
319.144012	5852.822754
319.157745	36.049343
319.177124	23.188898
320.140747	165.086472
320.155579	86.025757
321.123505	41.664371
322.126251	58.449356
333.151154	88.732979
333.161102	631.447144
334.167419	3636.355713
334.176605	90.886993
334.18631	80.120026
335.140747	34.821053
335.175171	6997.103027
335.192078	137.458908
336.175018	29.289139
337.156219	64.466309
338.055634	22.212589
343.179504	168.506927
345.159882	12.34646
347.178711	58.848019
361.191345	1091.799438
361.202728	27.352728
377.187225	25.088007
379.20163	23940.8125
379.227478	45.355156
379.529541	21.113314
379.909698	14.312728
380.22699	97.115196
380.290894	21.049791
380.782013	24.117191
381.019562	28.682344
381.480194	10.617358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213545
PEPMASS=438.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=269079-66-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1
INCHI=InChI=1S/C28H39NO3/c1-20(2)17-22-12-14-23(15-13-22)21(3)27(30)32-26-11-8-10-24(18-26)28(31)16-7-6-9-25(28)19-29(4)5/h8,10-15,18,20-21,25,31H,6-7,9,16-17,19H2,1-5H3
INCHIAUX=HPUAIJLEUZEGSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213545
SCANS=2062
42.034264	461.509399
56.049572	360.613373
58.065422	39059.878906
58.075527	377.855103
58.292267	20.0
58.676231	29.05204
58.811085	29.784388
59.062595	159.152451
119.084587	167.788055
161.131424	288.36438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213546
PEPMASS=378.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C22H23N3O3/c1-15(2)13-14-25-22(26)23-20(16-5-9-18(27-3)10-6-16)21(24-25)17-7-11-19(28-4)12-8-17/h5-13H,14H2,1-4H3
INCHIAUX=ACTBTIOGIHVBQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213546
SCANS=2063
39.02388	429.911926
41.039024	865.638367
63.023148	57.132393
67.054077	126.316635
69.070137	2138.697754
77.038773	2798.234619
79.054008	817.224731
89.037971	76.365723
91.041618	865.010437
91.054459	193.675323
92.025948	604.101868
94.040787	55.102341
95.049507	62.596191
105.043846	78.980606
106.06562	57.44622
107.049324	1908.395508
110.801788	11.522388
116.048538	142.999542
119.037315	1582.90918
121.065842	220.404144
125.060287	300.307434
131.036209	125.815842
133.051849	47.426628
134.029846	53.90786
134.04776	156.876694
134.060226	21840.457031
134.076385	166.219177
135.044144	167.104492
135.05542	892.262451
137.047958	95.754288
146.060425	867.086548
147.054581	46.197372
168.077606	90.743179
180.081528	885.136292
180.095581	55.978065
192.080536	67.84362
194.07312	43.01757
195.079956	306.465302
196.074707	473.173309
208.075363	518.425354
210.090759	147.825607
211.099533	649.912598
222.065659	73.278984
222.091263	399.147736
223.076935	175.172882
223.099747	3074.292969
236.0952	96.583336
237.09227	129.756165
238.086731	96.37619
238.098755	439.92511
239.094559	1798.432373
239.11055	44.493805
252.101868	180.0448
254.117554	3162.48877
266.106873	83.078262
267.112762	107.469261
279.101105	74.631889
283.109863	120.703659
293.091644	238.711472
303.224945	33.667595
310.118774	16995.199219
310.138367	174.241989
313.33844	13.044014
379.200684	12.749687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213548
PEPMASS=443.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL408939 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
INCHI=InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2
INCHIAUX=ZYCNTFPWNABXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213548
SCANS=2065
89.039139	516.866577
94.028503	225.359741
99.000076	205.764343
112.03952	1000.665283
124.834885	74.111824
125.015343	34469.804688
125.027779	308.250854
125.849335	13.226582
125.895958	25.848946
126.276505	55.187347
127.012459	5185.443359
127.023872	87.057381
153.070511	192.570862
167.073868	228.918335
180.039169	75.262878
180.054733	88.389648
180.080872	42212.796875
180.095993	371.272949
181.542358	18.320255
206.095825	232.985046
207.104431	1457.580688
208.099792	68.72805
208.112137	7555.26416
209.685287	33.009075
236.047409	2957.570557
238.043594	639.350159
304.088898	2203.584961
304.10376	168.384567
318.135956	736.760437
443.153412	1458.418335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213549
PEPMASS=554.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213549
SCANS=2066
61.054695	117.467537
105.069199	100.354973
271.133881	514.339539
510.259979	702.980164
554.252197	6663.203125
555.231018	99.259422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213550
PEPMASS=532.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213550
SCANS=2067
45.034073	35.339966
53.038006	140.818069
57.070244	704.769714
59.049397	7865.453125
59.058151	140.52562
67.016785	136.565521
67.053886	369.620605
68.997086	927.792053
73.027443	192.264389
77.038795	849.174622
79.054222	737.890015
81.033501	294.966217
81.070137	953.162048
91.053688	572.529785
93.069923	1038.033936
95.049217	876.483154
95.085213	78.49707
99.043373	272.149658
103.054413	290.338867
105.070389	358.808624
107.049332	492.409912
109.064354	509.269836
121.06514	2625.809082
121.937035	17.121588
123.042809	388.966553
124.084129	75.625893
133.065262	93.412987
135.080521	381.67981
135.086792	129.177994
137.058853	162.654053
139.076004	124.536995
147.078964	84.819527
148.054413	109.744904
149.059494	7227.523926
162.06752	139.312042
163.075195	1053.808594
175.074081	117.988258
177.089462	74.017426
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177.107437	71.85701
181.086105	5276.172852
189.090393	71.209854
204.081253	130.507278
207.09996	591.895935
209.117264	67.137383
232.074387	261.838043
239.128235	1547.433472
249.151489	131.379395
262.15799	382.540802
288.138	350.84906
306.146545	372.513824
342.113861	405.893127
398.175812	94.081039
400.15509	2105.827393
424.188263	117.187973
426.166779	290.522247
430.203583	198.131821
456.219818	593.016235
458.197845	778.35437
470.23465	97.229271
482.232239	404.312592
486.26828	149.334198
488.278473	262.608551
514.257874	2053.937012
531.388611	141.689285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213551
PEPMASS=504.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213551
SCANS=2068
20.18849	11.0
43.017788	70.0
47.1161	11.0
51.872604	31.0
57.069984	113.0
57.079479	36.0
74.733391	11.0
77.039398	186.0
78.012245	37.0
87.043343	78.0
91.053635	161.0
93.069984	650.0
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105.071983	93.0
119.085991	385.0
121.06459	2016.0
123.080887	97.0
123.478485	13.0
128.189377	11.0
148.99025	30.0
149.05957	10422.259766
149.070786	26.0
150.027267	12.0
150.601089	41.0
150.925079	25.0
151.056305	55.0
152.017197	32.0
159.931198	11.0
161.131363	1148.302124
208.21431	11.0
231.733032	11.0
258.112274	26.0
309.363068	11.0
468.054047	11.0
473.643188	11.0
506.459808	11.0
632.894592	11.0
640.996643	11.0
671.248047	11.0
753.613831	11.0
849.017334	11.0
971.471863	117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213552
PEPMASS=526.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213552
SCANS=2069
91.054222	142.001709
109.025894	622.989746
119.085312	403.691803
161.132019	1297.486328
262.081909	744.615479
278.078491	195.743149
366.131927	4790.328125
526.25592	2716.601318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213553
PEPMASS=330.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sinomenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O
INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3
INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213553
SCANS=2070
42.035042	1006.757141
44.050732	9791.525391
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55.053825	33.293045
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181.065155	7582.054199
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183.080399	699.326599
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315.155212	120.929588
330.170563	31642.726562
332.734467	34.775482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213554
PEPMASS=348.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FSDOTMQXIKBFKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213554
SCANS=2071
89.038788	507.502045
116.049408	10582.708008
130.065918	234.215729
134.059464	411.658844
144.044434	7707.260742
158.059967	45.474495
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278.093781	90.035301
298.038574	276.569183
312.054077	209.600037
333.004028	104.517647
348.030762	18654.539062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213555
PEPMASS=607.454
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QMCOCIWNMHBIIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213555
SCANS=2072
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100.061806	38.298164
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200.191345	15.760507
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241.149933	16.889717
268.202026	1069.071655
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340.278412	60.204643
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381.285431	82.125076
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387.197693	14.290947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213556
PEPMASS=307.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1Cc1csc2c(c1=O)c1ccccc1cc2
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INCHIAUX=OCIJPMWDLRFFCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213556
SCANS=2073
34.114223	37.444599
44.980679	1396.767944
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70.995247	60.388107
83.06163	63.037369
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121.06617	24.077971
127.053513	206.011215
139.055618	76.782631
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153.070419	4415.169922
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155.061615	86.850067
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164.061157	556.345703
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166.078735	122.7491
171.026154	519.269409
179.056702	35.793064
181.065781	166.283936
186.012939	141.239212
192.058197	149.961502
197.041901	38871.648438
197.058792	284.242737
197.072632	37.312897
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198.133682	10.840564
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213.037003	278.19339
224.029755	219.036972
225.018005	58.210629
225.037354	20064.974609
225.052673	113.456856
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226.061615	81.642319
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307.091278	600.641785
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213557
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1
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INCHIAUX=VVMIHZHLNJMAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213557
SCANS=2074
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328.191132	2661.698242
328.203369	114.403725
371.231964	103.067566
371.24118	121.671585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213558
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=POZDQLXUBPQRNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213558
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213559
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NJMYODHXAKYRHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213559
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290.775604	112.0
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303.0383	270.0
303.053528	79.0
304.860748	90.0
304.959503	94.0
305.039032	43.0
305.061707	3852.96167
305.076904	159.415848
305.100037	197.0
307.055786	67.0
307.076111	1484.0
307.088806	124.0
307.405426	86.0
309.070923	116.0
330.109436	84.0
331.068939	64.0
336.100403	66.0
342.110352	71.0
362.119751	1098.410767
362.158508	80.0
362.170471	49.0
371.140167	136.0
387.137848	100.0
390.138702	1330.604004
392.70163	44.0
395.158508	147.0
405.170807	51.0
406.129303	55.0
415.14566	85.0
415.163513	401.0
433.16153	92.0
435.049683	31.0
435.172119	8703.839844
435.239685	59.0
436.198975	171.0
436.508667	52.0
479.754791	40.0
516.59137	39.0
710.769409	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213560
PEPMASS=451.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL185356 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)OCc1c(Cl)cc(Cl)cc1)C(=O)NC(CC(=O)O)C(=O)CF
INCHI=InChI=1S/C18H21Cl2FN2O6/c1-9(2)16(17(27)22-13(6-15(25)26)14(24)7-21)23-18(28)29-8-10-3-4-11(19)5-12(10)20/h3-5,9,13,16H,6-8H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)
INCHIAUX=ANNPALXBOKTDBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213560
SCANS=2077
43.019173	109.092209
72.081871	291.846893
95.085083	133.914948
158.976791	1566.38623
160.972885	492.428009
304.88269	10.44539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213561
PEPMASS=616.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LTD4 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
INCHI=InChI=1S/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)
INCHIAUX=ULMFXAMQUGLVGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213561
SCANS=2078
33.263657	117.0
43.019741	149.0
55.055248	94.0
59.062145	112.0
61.045948	142.0
69.069794	86.0
73.030357	133.0
77.021378	122.0
85.030663	109.0
86.324425	47.0
91.054398	310.0
93.663765	15.0
97.068558	77.0
109.065102	112.0
111.08197	81.0
113.035484	13.0
119.049278	577.0
121.064743	101.0
123.042793	98.0
123.081123	90.0
124.088562	96.0
127.061142	106.0
131.068527	61.0
137.058319	114.0
139.062439	98.0
143.979904	62.0
146.058487	214.0
147.043381	86.0
149.057587	68.0
149.130463	105.0
152.114273	130.0
155.104172	83.0
162.069763	136.0
193.084625	119.0
205.085449	91.0
217.119339	59.0
223.056107	130.0
223.13118	99.0
272.498901	50.0
277.133362	63.0
281.09552	48.0
288.071594	81.0
293.174835	39.0
295.152069	94.0
296.108032	185.0
303.102753	117.0
303.110962	92.0
306.114166	378.0
309.13443	79.0
317.177704	128.0
321.207123	99.0
322.097229	40.0
322.106903	179.0
322.113708	168.0
322.170532	82.0
325.154358	110.0
333.204254	85.0
340.123322	55.0
363.253265	105.0
366.207764	86.0
373.226044	49.0
377.193146	66.0
391.17804	96.0
391.237061	53.0
403.206818	108.0
427.180817	67.0
445.111816	64.0
445.174561	3735.565674
445.44986	48.0
445.589081	30.0
446.136292	25.0
447.171906	65.0
447.235016	78.0
450.29599	53.0
451.233002	82.0
456.241241	77.0
463.063263	54.0
463.164642	42.0
463.184631	1238.494507
463.387451	33.892857
474.707733	27.0
475.13446	2544.799316
476.375702	42.0
476.646545	46.0
476.821442	41.0
477.125336	208.0
477.946991	20.0
486.160858	54.0
489.317261	64.0
493.142883	29.0
499.205719	82.0
509.37027	51.0
537.131836	151.0
548.32428	104.0
549.376648	44.0
557.308655	57.0
561.338806	83.0
564.315918	62.0
565.742065	29.0
597.288025	72.0
606.373291	84.0
608.203979	58.0
617.359802	165.0
619.351624	102.0
621.360046	151.0
622.388428	60.0
628.303284	78.0
646.407166	82.0
647.381897	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213562
PEPMASS=369.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrithioxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
INCHI=InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3
INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213562
SCANS=2079
106.065392	651.416931
123.068459	991.762939
124.076332	3388.262451
134.060822	243.263779
135.068787	1211.953735
136.972229	40.943359
138.055145	617.79187
148.97049	57.159718
152.070526	1483.563599
153.078598	6751.822754
153.102982	36.49308
166.030777	81.305054
184.040955	73.238503
199.013657	135.282135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213563
PEPMASS=366.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revatropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1
INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3
INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213563
SCANS=2080
42.035248	466.288635
44.051517	382.317444
53.040276	281.901337
55.055691	1465.956787
56.050797	635.071655
66.045753	93.658394
67.055008	271.712799
68.050293	691.178772
70.06604	119.487038
72.344147	53.337646
77.038971	568.391663
79.054695	1921.230347
81.070496	7976.778809
82.066002	3850.094971
83.086342	112.107307
91.054504	2286.589844
93.069206	159.18541
95.073563	231.89711
98.096046	507.500397
103.054268	4372.97168
105.032837	1082.786255
105.070511	77.826042
108.081596	302.003906
110.096672	30167.585938
110.10685	195.532257
110.195702	33.81477
110.83712	27.600456
110.861465	32.192497
110.969444	17.328838
110.991508	42.609558
111.060974	17.576389
111.395927	30.634836
115.05407	207.102493
117.070045	4511.562988
119.085915	338.815887
126.091797	2345.850586
128.061584	881.315979
128.107224	6013.971191
128.11998	53.456131
129.069901	6817.311035
129.0784	174.649994
129.66922	45.317963
130.21196	38.494804
131.049576	598.182068
131.086121	908.383057
139.101334	86.389481
144.056213	302.165619
147.081161	300.044373
148.047562	58.999744
157.06514	360.819489
200.144287	47.576481
212.126785	73.307083
239.075165	314.68988
245.141464	109.54274
258.149139	5444.147949
272.164703	3130.247803
275.150696	4978.538086
284.166321	365.499542
300.160156	182.803848
302.129456	52.1022
302.150879	127.265953
302.175934	23674.371094
302.196503	89.391792
303.192993	57.22937
351.149048	437.715637
366.173645	1974.050415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213565
PEPMASS=466.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1
INCHI=InChI=1S/C24H27N5O5/c1-3-34-20(31)13-18(15-7-5-4-6-8-15)27-19(30)14-29-22(32)24(2,28-23(29)33)17-11-9-16(10-12-17)21(25)26/h4-12,18H,3,13-14H2,1-2H3,(H3,25,26)(H,27,30)(H,28,33)
INCHIAUX=SSGOEPXWNBXKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213565
SCANS=2082
77.039841	1111.385498
79.054909	10044.138672
91.054901	3349.815186
92.612389	21.183601
103.054169	3594.271973
105.070114	14722.726562
106.065277	3951.077148
107.049187	24448.085938
108.147461	14.614896
120.068268	629.748596
131.049179	7350.637207
132.080963	1053.693604
133.101257	197.321426
135.080658	19937.0
145.076385	765.163452
146.070343	651.717957
148.07518	133.654861
149.060272	638.957764
157.075439	1405.05481
162.101654	410.865112
174.102036	2507.508545
175.08432	95.942955
177.091324	814.446472
188.081192	1943.65564
202.098663	318.711914
217.108261	2763.779541
228.077728	1327.977173
233.103134	124.068649
245.10347	1660.511963
246.088501	107.447548
247.118683	170.148727
256.071564	338.911743
272.104919	360.025635
272.114441	3401.388428
273.09848	4144.295898
290.124939	18356.361328
290.135864	28.778414
290.14389	48.49131
291.10733	76.748947
291.482605	19.346371
361.128021	477.653046
378.157745	5820.34668
420.167938	675.709351
466.209442	2899.803955
467.238281	103.274536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213566
PEPMASS=330.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odapipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1
INCHI=InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3
INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213566
SCANS=2083
42.035038	243.823883
44.050713	2634.253906
44.060581	48.278275
44.563095	37.904526
51.022236	63.273224
58.06633	80.034821
63.385178	38.185768
77.039108	1588.749512
79.055	2367.772217
91.055023	970.214355
91.062416	60.41449
103.054794	1400.385132
103.062744	106.118126
105.070236	5302.621094
105.080856	175.360138
107.048477	357.810181
113.014214	80.565788
115.054626	2351.318848
115.064201	71.703995
117.070198	397.878052
118.042397	70.209198
119.048615	134.497787
119.085854	207.162598
121.064758	455.81485
126.047424	96.982574
127.014153	69.793373
127.054077	191.120773
128.06218	511.80835
129.046356	70.754356
130.081314	89.524765
131.050308	429.539307
131.070724	104.16497
133.064865	18552.640625
133.076996	331.200043
133.879318	18.560928
135.081543	88.493958
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141.009979	1090.930664
141.070831	53.371887
142.076294	57.622551
143.049255	791.80658
144.056915	4687.274902
144.112	12.662008
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146.073227	182.664993
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171.080154	759.554993
174.092392	139.428711
178.077423	73.803604
179.026031	6055.773438
179.044876	60.971706
181.022614	240.250397
181.041534	335.70813
182.035553	168.425461
183.052765	65.01899
195.047043	46.823235
196.053131	1944.671753
197.048447	69.324875
198.049271	88.575249
207.081482	96.297897
210.067764	477.223724
220.090454	62.256786
221.095825	77.341072
235.111633	147.86647
236.084122	306.494354
237.127106	47.679306
249.089325	144.792786
251.10466	46.234921
252.114868	212.053268
263.109924	603.350098
264.113861	1496.047974
265.113434	99.433014
270.043152	227.065155
284.05954	181.642609
287.084198	376.865509
294.149628	152.437698
297.066986	105.663834
299.083374	1306.44519
301.084167	111.150719
301.099701	430.255524
330.125824	4548.73584
330.141724	115.207512
330.147736	53.733418
331.822632	19.388279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213568
PEPMASS=335.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radequinil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1
INCHI=InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
INCHIAUX=JQOFKKWHXGQABB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213568
SCANS=2085
43.019039	83.0
106.04908	48.391891
130.041138	204.948837
169.060333	111.62886
170.07428	184.417709
180.068619	350.713898
185.044922	344.485046
205.062973	122.056709
207.079422	81.603043
208.062576	262.0
211.083893	68.974182
221.082352	94.969109
223.07341	81.170128
224.069672	433.697144
237.063736	335.587738
246.067139	232.000473
250.08493	2825.132812
276.078674	861.095215
278.079254	3568.074219
292.095917	574.315857
293.103363	23460.96875
293.123901	246.144791
293.147125	15.144305
294.087555	4143.109863
294.507538	10.31443
320.09314	715.347473
335.095703	149.611801
335.11441	15982.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213569
PEPMASS=392.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1
INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213569
SCANS=2086
39.02845	25.066862
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115.054848	36.728275
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116.049736	47.093418
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117.05687	164.624359
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243.080399	50.186935
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248.081985	465.606628
248.093307	32.841873
248.119232	49.743191
248.127945	28.220219
250.098099	394.16626
258.060883	23.027786
258.068237	99.429329
258.103149	39.592167
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260.082245	217.754517
262.095642	177.161697
264.089874	35.623013
265.083191	26.807753
274.097534	29.844591
276.077423	576.695374
276.085876	39.571369
276.095306	25.394539
276.115173	159.916412
278.078064	23.07061
278.09256	8376.632812
278.105011	22.532627
278.112091	55.944931
279.084229	27.371035
279.106171	59.502636
280.093475	30.915777
286.09726	46.775032
288.07959	25.546589
289.085999	105.471413
290.09198	398.67514
291.105408	61.6325
291.117035	29.372713
292.106995	59.438229
302.089233	30.405746
304.093384	44.912193
304.108154	13588.983398
304.124908	65.266762
304.132233	57.051472
305.125519	52.19416
318.126953	31.603216
348.134338	1502.071533
349.133057	64.492165
392.135803	28.294466
392.161133	7298.158691
392.187927	73.153282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213570
PEPMASS=414.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icotinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1
INCHI=InChI=1S/C22H21N3O4/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20/h1,3-5,12-15H,6-11H2,(H,23,24,25)
INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213570
SCANS=2087
169.044434	59.153862
905.116211	10.471464
1275.320068	10.528536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213571
PEPMASS=551.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)
INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213571
SCANS=2088
28.185732	10.491619
274.153595	278.971771
343.196228	90.726273
469.204956	116.826843
551.240723	303.722565
551.258179	1739.421143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213572
PEPMASS=529.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)
INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213572
SCANS=2089
54.034611	385.63681
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78.034447	239.040314
78.042709	58.296318
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107.05896	76.567017
108.97261	82.542793
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109.040031	56200.265625
109.052231	906.763
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109.342407	103.430557
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109.828369	21.402861
110.037392	639.572876
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123.055359	12953.771484
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250.118927	21492.949219
250.139191	57.143291
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251.232666	25.962706
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252.171799	114.281273
252.633682	20.033581
258.101532	57.794827
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262.150818	90.231567
272.070587	43.404526
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278.114227	513.384644
314.078522	250.315628
329.199066	186.441452
342.192474	63.044746
346.103363	127.341751
354.122375	356.656769
368.134644	140.187714
371.207977	30.921139
372.165527	59.066418
378.119904	174.354843
396.131226	866.839355
403.232758	84.782578
410.143433	71.420761
411.156677	31.91478
428.156525	1988.40271
428.194214	25.329208
429.146881	96.898216
455.238647	74.466148
480.246857	50.961853
497.252045	34.905567
511.264099	67.259895
512.266846	42.02211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213573
PEPMASS=388.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_613690 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C
INCHI=InChI=1S/C17H23N3O4S/c1-11-14-9-16(24-5)15(23-4)8-13(14)6-7-20(11)25(21,22)17-10-19(3)12(2)18-17/h8-11H,6-7H2,1-5H3
INCHIAUX=LCOLXNYRAYSOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213573
SCANS=2090
119.058167	91.586548
210.030655	229.623901
388.119263	61.905746
388.130402	223.375717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213574
PEPMASS=366.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_613690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C
INCHI=InChI=1S/C17H23N3O4S/c1-11-14-9-16(24-5)15(23-4)8-13(14)6-7-20(11)25(21,22)17-10-19(3)12(2)18-17/h8-11H,6-7H2,1-5H3
INCHIAUX=LCOLXNYRAYSOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213574
SCANS=2091
42.035259	1045.710327
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176.083069	5464.195312
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177.079254	406.219391
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302.187775	114.026009
308.116302	31.079813
323.107025	247.850403
366.14917	1375.620605
367.13913	64.785744
367.172455	21.308165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213575
PEPMASS=435.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-17493 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F
INCHI=InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3
INCHIAUX=ODEBBNRINYMIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213575
SCANS=2092
43.020527	74.213295
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261.18866	19.53764
418.195984	142.432785
435.228027	746.961304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213576
PEPMASS=399.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213576
SCANS=2093
53.003864	94.950089
84.03833	150.830963
99.022614	73.461212
122.040428	130.330002
126.035477	75.606316
127.041389	271.547607
135.045975	78.102547
146.039856	659.888489
146.055176	32.340191
147.03508	51.548771
154.051666	71.240356
155.037674	115.756531
155.043533	73.218147
173.051315	524.966736
174.036957	152.122528
182.050995	307.181335
221.064026	261.599304
223.064758	205.806213
274.077881	320.615631
275.059875	173.498016
275.084808	806.999512
276.068756	551.34198
300.97464	41.008347
301.982697	61.700871
302.071808	471.180481
303.080414	5225.442383
328.991791	132.373047
354.000397	372.790894
356.001892	325.239502
381.998413	14363.90332
383.498322	35.646362
383.838318	18.920906
383.996368	7199.310547
384.022705	67.366096
384.335724	31.713531
400.009033	2108.879395
402.007141	831.183594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213577
PEPMASS=426.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LS2265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O
INCHI=InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)
INCHIAUX=IYNIXDBLAVOMAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213577
SCANS=2094
41.039494	123.107117
43.019035	53.898094
69.034721	828.987122
84.081474	163.356812
95.046005	24.165077
105.069885	33.654198
110.998901	186.855499
111.080566	82.48381
112.998077	24.520729
121.028496	766.246948
125.097641	45.315731
127.077751	29.974218
138.994644	1244.810303
140.991547	42.107246
140.992691	243.030762
166.052567	419.361664
179.104172	41.91103
194.048752	61.715061
233.035797	739.30011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213578
PEPMASS=448.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LS2265 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O
INCHI=InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)
INCHIAUX=IYNIXDBLAVOMAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213578
SCANS=2095
85.031258	71.9916
97.066338	112.226601
216.031799	226.304062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213579
PEPMASS=606.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213579
SCANS=2096
84.081383	157.666138
110.098228	154.138092
128.107117	52.376369
222.147766	201.232224
244.131775	171.006943
385.048553	31.939945
385.09903	459.136017
606.236633	173.415909
606.246521	183.251602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213580
PEPMASS=584.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213580
SCANS=2097
42.034477	83.0
43.131065	32.0
44.049957	313.0
51.024044	85.0
55.055481	627.983276
56.050243	207.0
56.103168	149.0
59.047661	33.0
60.305805	122.0
60.775059	11.0
61.584606	63.0
62.550961	11.0
68.048958	29.0
69.059349	47.0
70.065445	470.0
72.082291	198.0
72.096527	118.0
73.074661	166.0
77.039299	233.0
79.055305	121.0
80.049889	116.0
82.065269	412.0
83.87162	11.0
84.018394	69.0
84.04287	152.0
84.081429	5655.102051
84.097534	166.0
84.150887	113.0
84.589447	28.0
85.459816	35.0
85.936699	37.0
86.059044	198.0
86.098389	93.0
88.072586	27.0
88.71492	14.0
91.054115	89.0
94.066994	86.0
96.082298	119.0
98.097084	591.0
100.11412	93.0
101.443253	11.0
103.015343	76.0
104.057304	141.0
105.069458	787.0
107.04895	422.0
110.096909	4534.266113
110.106674	211.0
111.93277	11.0
113.959099	21.0
119.087296	133.0
123.042793	85.0
126.091209	342.0
128.107681	1976.539551
128.614944	50.0
131.081116	119.0
133.064941	783.393494
133.071442	145.606506
139.036514	98.0
149.059494	99.0
153.053253	113.0
160.997833	102.0
180.099075	252.0
182.102005	122.0
190.002365	107.0
194.085449	146.0
204.137299	514.208313
204.153091	83.0
211.059509	102.0
220.119659	51.0
220.133026	2472.0
221.849716	32.0
222.149307	10913.0
223.098328	28.0
224.092819	860.0
224.275177	24.0
224.621078	12.0
226.07814	22.0
234.871323	11.0
281.056	95.0
299.066711	267.0
303.121887	73.0
329.07724	88.0
331.091492	447.0
345.651947	11.0
397.900848	11.0
409.157654	108.0
452.154266	27.0
520.210083	400.924713
521.098999	11.0
524.237244	64.0
533.193359	43.0
552.236755	253.269058
584.259583	261.545441
586.235168	41.0
612.732544	11.0
633.178528	11.0
786.117798	11.0
787.950684	11.0
997.096375	11.0
1177.875	11.0
1210.348999	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213581
PEPMASS=438.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=269079-66-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1
INCHI=InChI=1S/C28H39NO3/c1-20(2)17-22-12-14-23(15-13-22)21(3)27(30)32-26-11-8-10-24(18-26)28(31)16-7-6-9-25(28)19-29(4)5/h8,10-15,18,20-21,25,31H,6-7,9,16-17,19H2,1-5H3
INCHIAUX=HPUAIJLEUZEGSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213581
SCANS=2098
21.439089	11.0
22.113329	11.0
22.744797	53.0
23.177517	11.0
26.175907	123.0
26.669975	126.0
26.957869	143.0
27.951088	129.0
28.882036	102.0
30.26384	125.0
30.466352	74.0
32.721493	117.0
33.043911	111.0
33.429626	98.0
34.916874	116.0
35.868954	109.0
36.995106	102.0
37.362835	41.0
38.082428	90.0
39.662785	116.0
40.644039	91.0
41.028427	116.0
41.041508	149.0
42.034775	1482.0
43.636921	15.0
44.04977	118.0
46.100521	15.0
46.218964	108.0
46.303356	52.0
46.311905	22.0
47.470161	119.0
49.46883	119.0
51.328522	107.0
52.326889	139.0
52.899906	101.0
55.412422	120.0
55.69688	82.0
56.050301	782.0
56.476704	24.0
57.070763	113.0
57.614273	79.0
57.92942	116.0
57.940605	219.0
57.998775	118.0
58.008343	95.0
58.047459	331.828857
58.066654	127672.0
58.075218	4419.0
58.132683	38.0
58.174732	23.0
58.195099	11.0
58.25502	12.0
58.281395	32.0
58.287201	515.0
58.291862	488.0
58.295784	31.0
58.361755	23.0
58.446049	35.0
58.457783	31.0
58.507027	40.0
58.585136	23.0
58.603172	33.0
58.639244	50.0
58.653679	14.0
58.681347	34.0
58.690971	57.0
58.775227	23.0
58.778839	27.0
58.804127	22.0
58.857132	27.0
58.91016	49.0
58.954769	12.0
59.004223	51.0
59.009048	22.0
59.025665	35.0
59.063519	315.0
59.111641	26.0
59.13942	27.0
59.196198	47.0
59.280815	11.0
59.598061	14.0
59.65506	33.0
61.29039	32.0
63.517326	23.0
66.07859	47.0
71.71032	16.0
84.081749	128.0
103.056801	107.0
105.070702	75.0
107.051392	125.0
110.097595	104.0
118.078232	114.0
119.085724	612.0
122.305222	11.0
136.17717	11.0
145.063675	199.0
161.13446	500.0
161.145279	119.0
162.133759	89.0
420.288055	101.0
421.293243	119.0
438.297516	112.422226
439.302307	100.0
714.41687	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213582
PEPMASS=378.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C22H23N3O3/c1-15(2)13-14-25-22(26)23-20(16-5-9-18(27-3)10-6-16)21(24-25)17-7-11-19(28-4)12-8-17/h5-13H,14H2,1-4H3
INCHIAUX=ACTBTIOGIHVBQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213582
SCANS=2099
37.00848	87.203476
38.016552	88.596527
39.024841	621.568054
39.026573	101.984581
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43.052425	90.254135
51.02438	80.596359
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92.02623	1120.853638
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105.044388	137.161331
106.064407	372.111237
107.049118	3128.413574
116.050385	162.304779
119.036873	3176.519531
119.049522	496.206573
121.063858	202.233566
125.059715	679.319946
131.036819	51.162029
133.052597	68.887985
133.995529	10.092381
134.021515	42.032303
134.059921	38412.402344
134.073593	417.124023
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135.023621	11.2503
135.044571	438.147247
135.055923	1133.629639
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152.060867	101.04805
168.081558	171.336624
177.066147	254.071472
180.080795	1420.159668
181.062332	58.288017
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194.096649	181.139099
195.079788	765.955383
195.10051	46.281292
196.067276	79.919846
202.061523	67.944084
208.075699	856.806091
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210.093002	551.196777
211.099411	664.612732
212.096375	99.876686
222.090683	237.154343
223.073547	73.229294
223.099045	6340.346191
224.070496	112.711243
224.090485	84.425217
224.115982	41.498486
227.106491	138.550674
236.094299	99.297256
237.086884	51.690998
238.085983	260.482086
238.096985	393.619934
239.080292	27.38213
239.094177	3085.681396
240.089294	59.90728
240.107361	88.921753
253.109314	488.679108
254.101334	25.308603
254.117676	6445.984863
265.096771	98.848129
266.091644	91.03421
266.10495	252.190094
267.11145	337.861481
278.091949	140.378662
279.09906	126.094765
283.107086	177.457809
293.092743	406.213135
295.096069	230.967575
310.064728	51.887794
310.118408	30878.470703
310.139557	202.443481
311.25766	26.58742
313.233307	29.69771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213584
PEPMASS=443.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL408939 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
INCHI=InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2
INCHIAUX=ZYCNTFPWNABXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213584
SCANS=2101
89.03965	927.970093
94.029572	184.924911
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100.998795	87.161339
112.03949	2200.90918
124.04007	108.838661
125.015785	79939.992188
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152.060867	52.276325
153.070206	419.677429
166.063004	85.677322
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179.073318	83.3834
180.055283	27.928133
180.0625	110.325905
180.081024	76882.820312
180.097473	536.276306
180.216385	11.853036
180.348923	18.397772
180.469482	58.527134
180.477921	64.6166
180.961731	11.0
181.032288	40.662952
181.467636	33.530361
182.628006	10.573482
193.088989	96.752419
206.096802	1213.170654
207.092468	43.853035
207.103775	3336.653809
208.073257	71.73159
208.112488	11828.352539
220.11322	122.401001
236.046463	5106.928223
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238.044617	1221.794922
304.088623	3354.378662
318.138245	872.857666
318.167053	83.988853
443.153137	2576.818848
444.173157	65.103844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213585
PEPMASS=554.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
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INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213585
SCANS=2102
55.055248	101.0
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128.353241	11.0
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558.61084	52.0
613.96167	11.0
666.729553	11.0
774.483154	11.0
1236.429688	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213586
PEPMASS=532.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213586
SCANS=2103
23.662422	97.0
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356.122345	81.0
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514.258057	3042.611084
515.29187	130.024826
533.371094	70.0
761.101318	88.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213587
PEPMASS=504.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
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INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213587
SCANS=2104
43.019676	274.742676
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258.112305	870.208252
326.139557	149.342209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213588
PEPMASS=526.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213588
SCANS=2105
149.060394	839.788513
150.331604	10.717949
161.132401	225.538406
171.041885	398.769135
217.071487	294.8974
291.12085	34.692329
366.130493	1372.215576
527.259399	205.512802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213589
PEPMASS=330.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sinomenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC2C3Cc4c(c(O)c(OC)cc4)C2(CCN3C)CC1=O
INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3
INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213589
SCANS=2106
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315.146332	206.642105
315.154022	169.687607
330.169922	23901.822266
331.187347	158.907455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213590
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=257892-34-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncccc2c(C(=O)Nc2c(Cl)ncc(Cl)c2)cc1
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INCHIAUX=FSDOTMQXIKBFKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213590
SCANS=2107
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349.53186	57.0
349.652252	41.0
350.016846	217.513718
350.042969	81.0
350.20752	46.0
350.225159	35.0
350.733826	29.0
351.345917	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213591
PEPMASS=607.455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasidotin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)(C)C)C(C)C
INCHI=InChI=1S/C32H58N6O5/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39)
INCHIAUX=QMCOCIWNMHBIIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213591
SCANS=2108
44.049465	161.325562
55.054688	256.797852
55.081474	12.72729
58.065491	53.817204
70.064812	423.084595
72.081345	28.195265
84.080833	138.848099
85.088684	335.825287
86.078239	42.130981
86.096466	14125.383789
86.105095	83.170815
86.113914	48.489059
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86.797348	15.177818
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97.065224	10.063674
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98.096344	69.699844
99.909172	25.671467
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100.072159	40.55764
100.0933	32.298889
100.10273	40.263916
100.112213	52401.957031
100.124084	732.173157
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100.238556	12.876204
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100.408081	48.931362
100.569427	13.764545
100.727646	13.595922
100.74556	12.380247
100.801239	15.949227
100.826302	19.457624
100.912796	16.942137
100.942062	20.558714
100.973518	14.567148
101.059082	13.634652
101.065941	16.406622
101.075348	11.214013
101.107918	169.809784
101.26091	22.010294
102.121933	15.440318
114.091171	978.938538
114.096527	16.929926
115.084564	34.795128
126.056137	145.649139
142.085724	264.171265
143.117783	236.69516
144.101822	99.604439
154.159027	312.879486
169.168091	46.995243
171.149307	866.187561
172.6539	10.906837
182.115036	15.056969
183.146408	44.778355
195.113464	70.631302
195.149612	64.933823
196.134552	248.887329
197.066162	21.447426
199.180679	1615.875732
200.164322	54.803539
200.174149	16.549435
227.160385	22.119669
227.17543	7250.695801
227.188416	37.464268
227.202271	36.544754
229.175827	26.521463
239.124405	10.022577
268.202759	1019.136597
295.194183	24.798601
295.202209	353.778778
297.2742	12.760863
340.259491	10725.75293
340.275146	105.79303
340.283844	85.303986
341.254089	30.352549
341.279663	71.3517
341.571564	19.775766
351.142792	15.789328
381.28775	114.33197
578.912537	19.648989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213592
PEPMASS=307.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Naphtho[2,1-b]thiopyran-1-one, 2-[(2-methyl-1H-imidazol-1-yl)methyl]- [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OCIJPMWDLRFFCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213592
SCANS=2109
44.979862	1242.227539
68.979858	358.790833
95.060669	332.296387
115.054573	124.98185
127.054764	246.762817
139.056625	55.352245
140.06073	34.698563
141.069809	184.685913
145.063065	57.227604
151.054291	221.653015
152.062103	1748.95459
153.070129	4592.96875
153.085922	33.203564
155.048828	784.812866
155.058929	169.167267
158.018402	169.861694
163.056366	70.064087
164.061371	330.108826
165.022476	44.195107
165.069382	3268.891602
165.084061	53.506653
169.064819	53.196121
171.026489	403.147736
181.063995	84.693581
192.058228	90.795883
195.026443	55.533512
196.03421	160.393005
197.030518	103.195145
197.041779	36203.316406
197.058258	190.942047
197.086014	28.631908
197.968582	23.568199
198.008362	29.4168
198.028397	60.392967
198.163284	29.371489
198.238922	14.44016
198.252502	15.61984
199.017273	40.20089
199.038239	464.4104
207.02298	120.153183
213.037857	128.227585
214.042114	90.252739
224.011642	49.307148
224.029373	155.697159
225.03653	20011.759766
225.05275	84.041008
225.977249	29.649935
226.058212	37.940758
226.084885	26.548382
227.051285	40.515133
279.098053	24.980282
307.089111	399.881653
307.111237	32.958904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213593
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162856 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCc1cn(-c2ccccn2)c2ccccc12
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INCHIAUX=POZDQLXUBPQRNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213593
SCANS=2110
43.018276	60.048607
45.033119	43.060249
50.015213	82.589821
51.023567	215.145981
52.031265	397.898132
55.018475	176.829178
55.054768	926.035522
59.049236	262.908447
65.039726	75.25985
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78.033623	1501.631592
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80.049927	285.419434
83.049278	117.535782
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89.038216	89.771027
91.054123	1446.225464
91.064423	26.984797
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101.041382	22.630766
103.055084	101.603714
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117.070114	95.967072
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216.082718	78.460754
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234.133514	16.471695
235.087143	24.231371
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249.102615	30.469965
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259.123108	1027.872559
259.134644	32.962639
260.107819	228.74498
277.133301	4506.329102
277.151917	46.77013
278.122803	35.346134
295.117157	21.27747
295.143951	3211.358398
295.158569	74.461861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213594
PEPMASS=435.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPENTHIXOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
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INCHIAUX=NJMYODHXAKYRHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213594
SCANS=2111
44.049259	51.322853
45.034149	218.042236
56.049149	272.127899
58.064121	56.822449
70.065575	654.152832
74.060684	112.780548
82.064209	645.884888
88.07563	200.214111
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123.093002	99.843529
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139.122009	857.156677
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265.029114	762.667725
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362.119354	474.892426
390.137024	714.146179
415.169098	76.296799
433.155243	72.434975
435.171509	2772.638428
435.196411	98.272491
436.17749	25.307997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213595
PEPMASS=451.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL185356 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)OCc1c(Cl)cc(Cl)cc1)C(=O)NC(CC(=O)O)C(=O)CF
INCHI=InChI=1S/C18H21Cl2FN2O6/c1-9(2)16(17(27)22-13(6-15(25)26)14(24)7-21)23-18(28)29-8-10-3-4-11(19)5-12(10)20/h3-5,9,13,16H,6-8H2,1-2H3,(H,22,27)(H,23,28)(H,25,26)
INCHIAUX=ANNPALXBOKTDBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213595
SCANS=2112
105.069832	76.268181
122.99826	72.819328
158.975464	1743.729248
160.974136	687.542725
232.048706	98.118034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213596
PEPMASS=616.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LTD4 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2cn(C)c3c2cc(C(=O)NCC(C)CC(F)(F)F)cc3)ccc(C(=O)NS(=O)(=O)c2ccccc2C)c1
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INCHIAUX=ULMFXAMQUGLVGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213596
SCANS=2113
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547.35675	82.825554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213597
PEPMASS=369.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrithioxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
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INCHIAUX=SIXLXDIJGIWWFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213597
SCANS=2114
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152.070648	2430.236084
153.078476	12528.274414
153.089539	128.467484
166.033157	222.156113
199.011398	356.741364
217.022415	263.139404
255.110062	86.17717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213598
PEPMASS=366.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revatropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1
INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3
INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213598
SCANS=2115
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42.034157	493.432678
44.050129	193.21434
53.038593	98.785294
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258.148682	5246.152344
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271.156342	516.492981
272.165649	3251.400146
275.151825	5169.511719
300.163269	253.656738
302.148193	138.58107
302.175018	24892.392578
302.195435	73.420288
303.498047	23.937504
303.530884	51.279678
348.156067	81.008347
351.147003	625.740845
366.173767	1777.489136
366.190796	76.151474
367.191284	27.480038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213599
PEPMASS=466.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(NC(=O)CN1C(=O)NC(C)(c2ccc(C(=N)N)cc2)C1=O)c1ccccc1
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INCHIAUX=SSGOEPXWNBXKPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213599
SCANS=2116
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263.111816	161.774231
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290.143463	120.419464
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291.108673	355.746857
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316.10553	511.890015
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361.129883	639.93573
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378.155762	7537.975586
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378.22049	58.492252
379.174683	40.597824
420.168213	862.506042
438.171234	49.187637
449.181091	68.708008
466.208984	4995.605957
466.240448	23.987711
467.600281	31.379271
472.243683	25.220776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213601
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odapipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1
INCHI=InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3
INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213601
SCANS=2118
42.034096	157.044968
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55.016495	99.481895
58.065483	185.334045
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91.05439	1466.236694
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128.062164	533.245667
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133.786072	34.851963
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198.049011	70.237144
210.070557	286.645508
235.072098	59.892982
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236.085571	29.236973
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248.085464	65.840157
249.09111	218.014069
251.109634	32.715939
252.112396	108.713959
263.107452	499.473358
264.11499	1475.401367
266.152527	102.04982
270.044281	235.659195
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294.148926	335.633606
299.082733	1258.928589
301.099854	260.939697
330.125763	4298.029785
330.144836	50.537186
334.994873	10.457481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213602
PEPMASS=335.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radequinil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1
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INCHIAUX=JQOFKKWHXGQABB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213602
SCANS=2119
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317.105133	100.082558
320.090698	1080.852905
335.113495	21840.443359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213603
PEPMASS=357.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radequinil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c3cc(-c4noc(C)n4)c(=O)[nH]c3ccn2)c1
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INCHIAUX=JQOFKKWHXGQABB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213603
SCANS=2120
123.688217	11.0
171.276642	11.0
287.080994	71.0
300.080811	59.0
314.07782	90.0
357.089294	69.0
728.671326	11.0
877.768921	11.0
1014.013794	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213604
PEPMASS=392.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)ccc1
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INCHIAUX=QQLKULDARVNMAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213604
SCANS=2121
39.023273	50.162666
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348.118835	33.51746
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349.132599	62.475143
392.160095	7233.487793
392.179993	107.9814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213605
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
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INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213605
SCANS=2122
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231.087387	168.187988
232.108032	66.186462
236.105042	65.918892
246.087601	65.005936
250.118652	21986.755859
250.137207	173.278091
250.82048	59.521347
251.12558	33.837528
251.944153	33.674831
252.170624	355.513245
252.419724	15.360243
259.084045	349.898163
262.152527	56.119125
272.066345	78.936638
275.102142	121.574959
278.112335	718.823792
278.196167	16.649979
286.083954	44.127136
308.149536	67.585762
329.198608	181.861038
330.195404	111.59903
342.192993	276.570496
346.102264	47.890648
354.118958	494.96814
354.128845	180.199966
368.136047	247.385956
369.138062	72.328941
371.210052	153.652512
378.118835	194.626495
396.131317	757.659363
400.156708	24.122196
410.144653	81.963455
411.147614	69.05513
428.157135	2093.345215
479.240417	151.755219
497.246063	210.387482
498.257538	66.442734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213606
PEPMASS=551.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZED-1227 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CNC(=O)Cn1cccc(NC(=O)C(CCC=CC(=O)OC)NC(=O)c2cncn2C)c1=O
INCHI=InChI=1S/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)
INCHIAUX=VHGWUSABWIEXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213606
SCANS=2123
274.152527	737.4552
469.205841	134.629242
551.256226	2689.948975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213608
PEPMASS=366.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_613690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1cn(C)c(C)n1)C2C
INCHI=InChI=1S/C17H23N3O4S/c1-11-14-9-16(24-5)15(23-4)8-13(14)6-7-20(11)25(21,22)17-10-19(3)12(2)18-17/h8-11H,6-7H2,1-5H3
INCHIAUX=LCOLXNYRAYSOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213608
SCANS=2125
20.540604	29.484079
42.034077	650.962891
43.017803	83.312286
45.033875	150.902283
54.034054	708.17395
55.017963	109.985733
55.054508	219.63649
56.049519	178.256516
67.052841	65.22007
69.043938	64.22673
74.005341	113.167236
75.043839	71.634781
77.038567	81.746391
79.05452	665.09198
83.04908	71.005219
83.059158	163.410721
91.05439	965.286194
93.068588	43.894554
94.041145	67.326393
95.059631	864.070496
97.0755	111.364525
101.015785	117.960472
103.054291	600.451599
104.049118	85.178253
104.061226	208.170807
105.069305	1678.197998
107.048744	355.748688
107.085884	72.037796
115.031593	72.262283
115.054253	565.566345
117.069534	1044.167114
118.040329	163.464874
119.048973	426.623383
119.084366	627.296692
121.065285	1311.618896
123.080452	38.662441
127.054741	95.685707
128.061935	291.75061
129.069183	1293.529053
131.049332	297.681213
131.08522	572.279602
133.065247	1565.495483
134.059845	194.894577
134.074142	456.766663
134.094727	82.16362
135.043671	272.924347
137.059326	332.307709
137.094666	99.412521
143.025665	78.577301
143.048889	74.715004
144.056091	691.167725
145.041809	79.158875
145.064224	3445.216309
146.072723	399.057281
147.067764	203.124435
147.080765	1572.919067
148.039322	52.574673
148.08847	239.667358
149.058945	508.899017
149.082764	207.008545
150.066864	1691.616821
151.075714	429.70874
155.05574	61.423016
157.063934	141.08812
159.02269	1446.962769
159.068817	67.202347
159.080566	1732.241089
159.091278	55.814079
160.077942	719.729858
160.088318	7122.142578
160.100876	105.804642
160.109695	58.212105
161.059662	1293.369141
161.067673	15.750831
162.053162	50.398571
162.09996	23.177113
163.07605	221.304901
164.082184	683.568359
164.105057	192.500671
165.091263	5911.44043
166.099014	74.357964
166.195999	28.429874
173.09436	78.645073
174.069916	99.085823
175.075668	1014.964111
175.099075	734.678162
176.071487	194.907043
176.083023	3991.648682
177.033981	165.985962
177.078842	493.11969
178.077332	77.578835
178.098907	412.451965
188.049652	75.245461
189.088623	244.941574
190.098343	2168.172119
190.670853	26.064585
191.106659	7251.634277
192.108932	21.213987
193.722565	19.076773
206.117645	750.731689
207.125031	6995.159668
207.141174	68.772682
259.144409	143.589157
273.159058	71.5448
323.106506	545.427612
366.147034	752.848694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213609
PEPMASS=435.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-17493 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc2c(c1)CCOC2(C)C(F)(F)F
INCHI=InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3
INCHIAUX=ODEBBNRINYMIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213609
SCANS=2126
27.490219	11.0
27.592424	11.0
29.847738	11.0
53.951828	11.0
58.184818	11.0
59.060253	96.0
78.475014	11.0
91.052315	81.0
105.25898	11.0
121.102722	106.0
123.079353	119.0
128.884048	11.0
136.477966	11.0
160.110458	114.0
161.692291	12.0
241.644928	11.0
244.593399	11.0
247.092926	99.0
259.093048	165.0
259.113251	17.0
273.396942	11.0
418.194702	52.0
431.509338	11.0
432.789215	11.0
487.173218	11.0
556.835205	49.0
587.274902	11.0
595.877502	11.0
611.42041	11.0
628.580322	11.0
708.964905	11.0
846.686401	11.0
941.499207	11.0
957.17804	11.0
958.753052	11.0
1134.231079	11.0
1162.376587	11.0
1246.121948	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213611
PEPMASS=371.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Davasaicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN)ccc(CC(=O)NCCCc2cc(C)c(C)cc2)c1
INCHI=InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)
INCHIAUX=VVMIHZHLNJMAQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213611
SCANS=2128
42.035625	168.960968
43.019814	224.563446
44.049629	10139.538086
77.039032	398.442108
79.054062	218.693329
81.070076	89.530396
91.054108	821.832947
93.070221	54.003578
94.041039	821.333862
103.054512	155.994629
105.032997	159.707016
105.068878	528.767151
107.049248	518.167908
107.085976	103.825638
116.06118	56.909908
117.068718	237.517181
119.085457	27185.6875
119.099777	197.581192
119.132896	98.09201
119.806465	16.997877
122.036232	1889.36731
130.066483	248.261017
131.085297	206.783157
133.100815	302.960724
134.058533	133.70993
135.042877	144.276672
135.078629	168.160522
136.075882	464.749115
137.051392	63.938477
137.059662	24703.589844
145.101334	169.992859
147.116867	7936.024902
148.075928	539.343018
163.075775	180.190735
164.143494	20845.173828
164.156647	98.967216
165.127411	22.09379
165.134506	28.945272
165.155502	59.09322
165.368713	20.971909
176.071793	227.055649
178.160446	142.863815
180.102295	1177.650635
208.097534	834.77948
222.111328	331.068176
328.190063	3495.60791
371.233948	261.921143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213612
PEPMASS=399.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213612
SCANS=2129
53.002983	151.679688
95.028473	81.704338
122.040901	111.07222
146.040146	1299.074707
174.033371	313.3237
182.052658	737.491089
209.063751	92.025475
226.044098	53.547153
248.076492	87.937126
275.08786	710.645142
276.069397	516.814514
303.080811	7540.98877
304.991028	179.059479
354.00531	784.32605
381.997711	18888.945312
383.20517	26.31196
383.996216	9077.946289
400.009399	2128.985352
402.007233	963.038696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213614
PEPMASS=426.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LS2265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O
INCHI=InChI=1S/C19H20ClNO6S/c1-19(2,18(23)21-11-12-28(24,25)26)27-16-9-5-14(6-10-16)17(22)13-3-7-15(20)8-4-13/h3-10H,11-12H2,1-2H3,(H,21,23)(H,24,25,26)
INCHIAUX=IYNIXDBLAVOMAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213614
SCANS=2131
41.038677	170.802399
69.033295	753.728638
69.043312	58.5411
70.064812	27.353245
84.081261	103.026932
93.034508	59.464298
99.044136	21.883545
110.998894	82.259415
121.028496	809.67981
121.06398	34.096844
123.079353	32.208118
138.994278	1566.212891
139.006516	75.269295
140.990356	124.510544
153.048981	35.007683
166.053787	605.453613
194.047058	82.712074
233.034775	723.539978
233.039017	171.251907
235.033737	73.475883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213615
PEPMASS=606.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213615
SCANS=2132
84.080841	82.38649
99.044456	24.22327
107.048721	36.288681
110.096542	50.68119
123.081886	13.710793
128.106567	42.932236
137.097275	13.464784
162.016907	75.780762
222.147827	249.321808
224.087753	31.983065
224.09584	18.133165
244.129517	106.393547
277.057922	44.436203
353.074738	17.72847
368.098175	40.98547
385.087402	37.044422
385.100922	338.782379
386.10907	39.054333
606.218567	22.892473
606.240662	415.325623
607.235107	46.520367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213616
PEPMASS=584.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9826022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(OCCCCNCC(O)COc2ccccc2)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C30H37N3O9/c1-19-26(29(35)39-3)28(27(20(2)32-19)30(36)40-4)24-16-21(33(37)38)12-13-25(24)41-15-9-8-14-31-17-22(34)18-42-23-10-6-5-7-11-23/h5-7,10-13,16,22,28,31-32,34H,8-9,14-15,17-18H2,1-4H3
INCHIAUX=GQJFGCIETONRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213616
SCANS=2133
21.644939	140.0
23.785194	59.0
23.792089	65.0
42.035072	211.101013
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44.050014	872.0
55.054573	1995.0
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62.613686	49.0
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69.058113	204.0
70.065117	3309.0
72.081528	548.0
74.02375	123.0
77.038437	892.0
79.053658	779.517639
79.058708	128.48233
81.068657	131.0
82.06501	584.0
84.069824	171.0
84.080933	22705.0
84.091522	122.0
84.159157	57.0
85.179459	56.0
85.458878	68.0
85.795174	38.0
86.06015	216.0
86.096581	236.0
88.076675	118.0
91.053818	85.0
93.070107	102.0
94.042358	147.0
94.072823	93.0
96.080177	585.146851
98.096657	894.0
104.057129	127.0
105.070107	2569.0
105.592796	47.0
106.160034	44.0
107.049194	2513.179688
107.074692	95.0
108.081184	319.0
109.975555	128.0
110.096558	11658.0
110.107353	48.0
110.112305	127.0
110.532967	43.0
110.666756	37.0
112.073952	137.0
112.111717	657.0
113.08493	244.0
119.049538	105.0
123.042763	62.0
124.078041	68.0
126.091103	1060.0
126.101631	133.0
127.841309	112.0
128.045609	88.0
128.106506	4406.555176
131.086533	64.0
133.06488	2949.925781
149.048111	70.0
154.713364	70.0
164.071548	103.0
166.085434	153.0
168.097336	48.0
192.064743	269.0
195.082458	90.0
204.139755	1143.0
206.076477	114.0
218.108856	51.0
220.13353	4980.28125
220.142181	415.718719
222.069962	181.0
222.081589	97.0
222.116699	41.0
222.149017	27067.0
222.156494	131.0
222.168228	254.0
222.184586	47.0
223.497543	53.0
223.91803	52.0
224.090485	723.339905
235.138824	43.0
253.073654	69.0
258.115601	96.0
279.161011	96.0
299.066406	685.0
301.077423	135.0
304.101776	64.0
309.170471	86.0
330.94043	78.0
331.089935	1472.941895
331.099548	189.058044
331.120483	77.0
332.08429	114.0
341.117645	71.0
350.236908	77.0
363.115631	158.0
375.121826	116.0
385.13797	90.0
409.157776	65.0
451.15332	99.0
452.152405	156.0
458.192841	78.0
492.216278	66.0
520.20874	698.175537
552.212158	79.0
552.233704	428.0
553.260803	76.0
566.247498	57.0
584.260498	571.678894
585.262817	638.0
586.209656	46.0
624.534973	57.0
1137.17395	141.0
1237.786255	113.0
1278.227783	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213617
PEPMASS=438.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=269079-66-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)Oc2cccc(C3(O)CCCCC3CN(C)C)c2)cc1
INCHI=InChI=1S/C28H39NO3/c1-20(2)17-22-12-14-23(15-13-22)21(3)27(30)32-26-11-8-10-24(18-26)28(31)16-7-6-9-25(28)19-29(4)5/h8,10-15,18,20-21,25,31H,6-7,9,16-17,19H2,1-5H3
INCHIAUX=HPUAIJLEUZEGSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213617
SCANS=2134
42.034416	881.431213
56.048634	172.791931
58.065407	65270.574219
58.073978	1115.056396
161.131287	156.547897
420.289795	330.785889
439.302124	80.45211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213619
PEPMASS=378.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazine-3(2H)-one, 5,6-bis(4-methoxyphenyl)-2-(3-methyl-2-butenyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc(=O)n(CC=C(C)C)nc2-c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C22H23N3O3/c1-15(2)13-14-25-22(26)23-20(16-5-9-18(27-3)10-6-16)21(24-25)17-7-11-19(28-4)12-8-17/h5-13H,14H2,1-4H3
INCHIAUX=ACTBTIOGIHVBQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213619
SCANS=2136
38.0158	97.909309
39.023132	1087.966797
39.027481	76.711205
41.038795	2194.970215
44.013443	69.192093
51.024204	142.442322
53.037811	161.161316
64.031303	103.581062
65.038231	141.239075
69.069733	7137.138184
69.079773	79.695763
77.038574	10504.37793
77.046753	274.316162
79.054047	2147.101807
80.048401	90.94574
89.037483	210.860321
90.034767	56.243637
91.041695	2500.743408
91.053696	724.174988
92.02549	2595.640869
94.041359	175.463898
95.048927	579.780151
102.037338	48.555489
103.041351	127.598099
104.049126	60.223976
105.044434	263.44455
106.065201	667.824219
107.042419	45.787731
107.049095	6367.023926
108.059692	65.326241
109.06385	194.014725
116.049118	605.552124
119.036362	7103.258301
119.042328	58.600426
119.048264	930.201355
121.064674	483.479462
125.059402	918.392944
131.03685	41.63332
132.042633	74.607773
133.050537	276.283264
134.018692	81.049522
134.040329	121.941612
134.060104	88844.210938
134.073929	1005.109009
134.397034	72.993942
134.403854	44.39975
135.044662	930.204956
135.055054	2945.422119
146.059662	2829.532715
146.075562	42.980911
151.05397	93.769264
152.071167	156.335709
153.07019	98.154396
157.049545	71.020607
159.05394	236.522659
165.069366	254.452927
168.08046	281.491364
180.080475	3550.255371
180.091751	77.281296
180.099442	60.040428
181.063904	154.486221
181.089386	95.417526
182.064285	73.89537
184.089478	121.834999
192.081482	129.777618
193.090393	55.721008
194.07373	153.532379
194.098404	110.778214
195.066513	46.474361
195.081711	846.541931
196.075897	1220.757568
202.061401	41.248257
207.065903	86.052902
208.07692	1457.492065
208.090561	79.439049
209.058441	77.160988
210.090439	764.375
210.122955	57.151508
211.099091	1594.908813
221.070663	67.295258
222.069336	274.025208
222.090515	666.130005
223.076401	279.743225
223.098877	10189.350586
223.119339	50.668617
224.071228	770.425781
224.086975	116.233894
224.094772	41.344997
225.086273	69.184502
227.107086	163.662506
236.095444	93.643967
237.090012	250.430466
238.085327	569.587646
238.09848	1003.799927
239.09407	4775.986328
239.1073	97.538925
240.111679	50.451313
250.072479	79.190765
252.089264	72.559647
252.101364	206.695206
252.111572	70.058846
253.096237	71.374283
253.110794	884.357971
254.10257	98.160172
254.117798	8440.555664
254.137787	53.72118
263.088165	98.805679
266.100281	123.472923
267.111511	363.549774
268.118774	338.245361
278.091827	417.49646
279.10025	244.442383
283.108643	277.558502
293.091309	747.13092
294.084717	71.820946
310.027802	48.95644
310.118622	52431.480469
310.140015	439.551636
310.156158	51.15086
310.279755	44.672512
310.630341	55.092407
310.641418	110.23967
311.110657	141.810257
311.143585	146.04454
379.198975	46.233284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213621
PEPMASS=443.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL408939 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
INCHI=InChI=1S/C27H23ClN2O2/c28-24-11-4-1-8-20(24)19-29-16-14-21(18-27(29)31)32-17-7-15-30-25-12-5-2-9-22(25)23-10-3-6-13-26(23)30/h1-6,8-14,16,18H,7,15,17,19H2
INCHIAUX=ZYCNTFPWNABXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213621
SCANS=2138
59.062019	72.811035
70.028488	91.462181
89.038345	901.701477
94.029617	89.890717
98.998322	330.146973
112.03949	1912.971191
125.015396	54835.652344
125.028557	541.305542
125.339111	10.731091
125.756668	12.268909
127.012512	6596.603516
127.02343	205.836334
152.060623	281.689087
153.070282	299.869446
180.065842	92.516563
180.080963	67524.578125
180.096893	501.285858
180.642685	39.474831
180.649017	55.869717
180.874176	24.428534
181.186371	39.924362
181.236908	45.453835
181.253815	38.054642
181.438797	29.6681
193.089081	318.063263
206.097	630.379333
207.103668	3019.460205
208.111801	12186.975586
208.125473	175.729233
209.123016	188.200027
236.047302	5905.241211
236.120071	10.634455
237.038055	114.151276
304.077393	123.5933
304.089752	3343.442871
304.103546	89.794083
318.134033	712.223572
332.117157	200.298508
443.151764	2684.025391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213622
PEPMASS=532.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213622
SCANS=2139
39.617249	70.62381
55.054508	432.467407
59.049194	22404.554688
67.054291	1759.404541
69.070023	966.974487
77.038849	2261.02417
79.054085	2804.432861
81.070198	2214.88623
91.05497	2229.852539
103.054565	1474.184692
105.069221	460.557434
107.085106	155.37944
121.064896	8421.498047
135.043106	101.511253
137.060242	945.379089
149.059784	17008.685547
151.07579	707.31311
181.086044	7919.401855
207.101807	1576.37854
239.12764	3048.205811
250.083252	355.639893
306.152832	602.512451
400.153809	4790.612793
411.145844	79.887444
514.259033	2931.355713
533.379578	72.103966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213623
PEPMASS=554.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK376501A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1
INCHI=InChI=1S/C32H37NO6/c1-32(2,3)24-12-10-23(11-13-24)29-27-8-6-7-9-28(27)33(30(29)31(34)35)21-22-18-25(38-16-14-36-4)20-26(19-22)39-17-15-37-5/h6-13,18-20H,14-17,21H2,1-5H3,(H,34,35)
INCHIAUX=OIDYMQICWGYEDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213623
SCANS=2140
271.133362	420.158081
510.261841	485.489349
554.25061	4974.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213624
PEPMASS=504.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213624
SCANS=2141
24.583811	75.0
39.022484	116.0
43.018833	110.0
45.033535	209.0
57.070053	968.0
57.086662	112.0
59.397488	65.0
63.205406	121.0
69.033638	216.0
70.389915	127.0
72.344276	24.0
77.038689	1474.0
77.044357	76.0
77.877892	24.0
83.086304	149.0
87.037659	78.0
87.043961	893.0
90.733383	107.0
91.053673	2723.0
91.063438	171.0
91.148262	55.0
91.15876	72.0
93.033424	243.0
93.069771	3093.0
94.805443	27.0
103.04705	110.0
103.054626	263.0
104.60257	39.0
105.069588	1755.0
107.460213	34.0
107.468353	57.0
108.043053	170.0
108.056931	141.0
110.060143	357.744965
111.065308	95.0
112.533325	111.0
117.068283	98.0
117.752419	134.0
119.08535	4021.584717
119.349625	29.0
121.064857	10122.103516
121.073349	43.0
121.793335	44.0
122.056938	107.0
123.079536	475.0
129.042801	73.0
133.099213	109.0
134.035828	69.0
136.037964	164.0
139.073624	104.0
139.093994	154.0
139.440598	92.0
139.860062	116.0
140.643127	24.0
146.34726	70.0
148.423691	38.0
148.674454	47.0
148.781708	61.0
148.843018	53.0
148.912018	21.0
149.011688	84.0
149.025116	98.0
149.032776	93.0
149.048386	127.0
149.059586	101115.0
149.074371	1028.0
149.160431	88.0
149.170868	59.0
149.182373	22.0
149.220749	24.0
149.41333	63.056721
149.420135	68.943275
149.516342	90.0
149.591263	54.0
149.614304	50.0
149.743866	23.0
149.760849	38.0
149.796875	45.0
149.808395	22.0
149.96608	50.0
150.004547	51.0
150.023788	26.0
150.031479	71.0
150.146988	45.64706
150.158478	42.0
150.179642	27.0
150.237396	28.0
150.333664	33.0
150.66507	39.0
150.670853	23.0
151.062836	141.0
151.089493	25.0
151.365677	58.0
151.491302	46.0
151.974976	44.0
152.087296	32.0
153.203049	52.0
154.102493	44.0
161.119629	133.0
161.132202	9785.47168
163.440475	41.0
165.492905	22.0
178.084915	263.0
196.099121	199.435318
258.112244	1524.832153
260.429596	35.0
326.137939	85.0
418.239685	73.0
1049.243896	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213625
PEPMASS=526.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-3805 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
INCHI=InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)
INCHIAUX=XWNSOVPLENXWNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213625
SCANS=2142
43.054897	123.0
55.541534	11.0
59.048183	96.0
72.858162	11.0
103.263992	11.0
109.024719	184.0
114.536499	11.0
121.062981	68.0
131.034393	107.0
133.102844	86.0
149.054565	340.528564
149.059753	999.471436
161.132401	577.0
171.042358	717.0
216.063217	105.0
217.06633	122.0
217.073563	435.0
262.079681	154.0
263.125732	80.0
263.365265	44.0
277.09964	113.0
279.255493	42.0
280.090759	92.0
291.124298	458.0
293.102448	89.0
304.181213	14.0
305.294373	11.0
306.109802	281.0
321.131256	97.0
352.291565	64.0
364.113983	155.0
366.129761	971.77417
366.201813	50.0
367.404999	56.0
448.681396	11.0
451.920929	11.0
526.254395	1090.551758
526.273865	146.0
527.342529	58.0
527.591431	53.0
631.055664	11.0
764.042053	11.0
795.335754	11.0
880.376648	11.0
928.417542	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213626
PEPMASS=435.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Estradiol-3-glucoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3c4c(cc(OC5OC(CO)C(O)C(O)C5O)cc4)CCC3C1CCC2O
INCHI=InChI=1S/C24H34O7/c1-24-9-8-15-14-5-3-13(30-23-22(29)21(28)20(27)18(11-25)31-23)10-12(14)2-4-16(15)17(24)6-7-19(24)26/h3,5,10,15-23,25-29H,2,4,6-9,11H2,1H3
INCHIAUX=NBTNMFAIKGGNJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213626
SCANS=2143
26.007109	114.0
43.017502	200.0
56.02953	11.0
59.060253	58.0
69.070541	114.0
75.089676	36.0
82.943199	101.0
93.593582	11.0
107.086067	68.0
109.063332	95.0
111.004074	116.0
111.0802	111.0
121.099274	93.0
123.080551	158.0
159.064865	106.0
163.073242	98.0
165.078979	73.0
176.387085	11.0
179.107086	108.0
187.073914	76.0
187.977234	11.0
195.097809	76.0
207.139786	77.0
221.118332	69.0
223.061035	94.0
234.337524	11.0
246.28627	11.0
247.500458	11.0
248.559128	11.0
249.146317	75.0
260.097656	100.0
279.116425	58.0
281.158936	11.0
289.139069	107.0
302.089325	73.0
305.061157	95.0
321.733856	13.0
331.149048	118.0
358.197174	20.0
373.232147	82.0
375.16748	105.0
375.252655	58.0
376.098938	46.0
376.226868	58.0
377.235901	100.0
380.482483	11.0
407.298187	11.0
434.293549	78.0
436.230072	107.0
436.266174	76.0
436.282562	66.0
441.223907	102.0
506.454437	11.0
560.63678	11.0
716.663696	11.0
730.436096	11.0
1036.745728	11.0
1253.317749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213627
PEPMASS=387.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1
INCHI=InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)
INCHIAUX=MDSVGJAUFNXYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213627
SCANS=2144
70.065125	1792.124023
93.071625	103.98317
95.085495	148.691422
98.060272	189.783264
105.069649	76.874916
112.113731	126.036026
119.073051	627.73822
131.049606	23.988768
134.096481	4682.355469
134.107925	86.291565
134.113541	33.958344
134.123306	26.634453
140.106827	78.300735
209.164917	867.029114
226.191391	1281.188721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213628
PEPMASS=467.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cephaeline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21
INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3
INCHIAUX=DTGZHCFJNDAHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213628
SCANS=2145
55.01704	119.82843
55.054501	508.592438
67.055969	97.600494
81.07045	113.285538
82.067375	238.464508
84.080627	145.888504
95.085098	186.912979
103.05368	155.823502
105.069672	360.009857
110.104553	127.142151
120.081429	264.036804
131.047974	740.465515
135.079849	264.582184
137.059845	216.837067
145.06218	129.286774
145.073502	151.479126
148.049362	131.344376
148.077042	238.204132
150.068069	182.518402
151.075455	1433.105835
160.087646	237.802719
161.06041	101.029419
163.07399	779.367615
165.091141	1119.578369
165.108765	23.713228
176.084534	231.201721
179.108887	201.812012
180.101898	802.622437
189.091064	197.578476
190.087402	217.524582
191.108185	694.575012
192.102112	1017.87262
201.094833	205.199753
205.112579	299.589386
220.134491	346.515472
222.144302	104.344376
229.120224	77.512245
230.114075	215.687515
243.136246	130.023254
246.149002	5447.035645
260.165771	304.167694
272.16333	695.663025
274.179413	3177.218506
274.203186	130.111496
288.196442	399.14798
300.195374	330.284393
420.214905	111.062531
421.249023	100.599258
422.236633	299.234314
435.239288	127.602959
435.265015	91.112732
438.26181	113.718163
450.264709	2614.826904
465.275909	345.045258
467.290924	11356.263672
468.375336	32.513474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213629
PEPMASS=481.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213629
SCANS=2146
55.05423	259.347351
67.054207	23.819761
84.082565	60.100365
93.071312	59.578468
105.068687	76.483597
110.096062	82.4403
146.057617	64.116669
150.068985	101.566719
161.088165	52.207672
161.095245	149.74649
162.064209	75.621887
164.08609	47.403259
165.091095	638.041138
176.070297	97.313118
177.091385	363.831177
179.094009	38.781635
179.105545	312.532532
185.121063	25.563807
189.078705	53.305618
189.091263	75.42543
191.106918	190.704987
192.099731	287.000122
194.116455	512.355469
201.092087	48.932693
205.11084	279.670654
214.123077	23.896317
218.11908	34.18327
220.130753	214.819321
244.132736	121.147011
246.148514	1607.718872
257.154724	59.982468
272.163635	156.044724
274.179352	775.691528
274.193665	32.901066
286.177673	109.468285
288.200378	96.971375
401.233459	25.223448
420.248108	59.271355
436.247864	29.395266
464.280151	904.326538
481.305725	3198.116455
481.322266	68.242371
482.336273	41.190895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213630
PEPMASS=344.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ko-3290 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC(C)(C)NCC(O)COc1c(C#N)cc(NC(=O)C(C)C)cc1
INCHI=InChI=1S/C19H25N3O3/c1-6-19(4,5)21-11-16(23)12-25-17-8-7-15(9-14(17)10-20)22-18(24)13(2)3/h1,7-9,13,16,21,23H,11-12H2,2-5H3,(H,22,24)
INCHIAUX=OPEGAEBRVGIBAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213630
SCANS=2147
22.736479	55.127472
37.007122	224.052917
39.023129	939.059265
41.027908	22.347641
41.038929	2271.828369
41.043137	78.731491
43.041359	56.782757
43.054504	2703.821533
43.060913	79.136147
51.02327	133.065079
56.049763	6842.713867
56.057941	46.625885
57.033859	96.974915
57.057472	320.608215
60.044788	59.030281
65.03862	1811.533203
65.05011	35.594746
67.041344	79.114861
67.054451	4239.829102
67.06517	27.855371
68.048836	134.941772
71.048958	882.070801
73.051498	94.02504
74.059875	1023.159729
80.04982	173.331085
81.069786	67.959412
82.06517	2546.888184
82.077698	50.628582
84.081314	232.059448
90.032417	97.040428
92.049072	538.987854
93.069107	47.556534
94.064972	711.293457
96.080399	157.985565
105.044579	73.854874
105.071686	99.039871
106.064857	93.445641
107.06134	249.140411
107.0728	54.420982
108.045685	323.166199
108.080948	319.19516
116.049767	155.850296
117.059593	52.951771
118.052338	1005.421997
119.048347	59.118732
119.060791	1055.963623
122.096809	84.869011
124.111023	180.206528
126.09137	577.787903
128.048523	148.253601
130.040924	65.462242
131.060104	66.20639
133.039185	246.842041
133.076538	230.393845
134.059753	275.830017
135.055313	2025.286133
135.061783	108.116707
135.06926	65.700226
136.042175	158.036453
140.104996	47.536644
143.061035	459.037384
145.039841	252.143875
145.074722	239.316849
146.059753	63.397484
147.055084	1094.212158
148.074371	183.4552
155.060715	43.041985
161.071121	550.351685
171.057358	25.37896
173.071411	651.064636
187.08844	54.599426
190.09758	60.093216
191.079666	150.938065
204.103256	95.421432
205.097046	9384.770508
205.118729	34.9613
206.08078	1127.011597
217.095551	191.334824
217.102783	49.571739
218.12001	37.821644
220.1147	54.133583
223.107361	103.503586
224.088943	49.042164
231.112854	10321.959961
233.129471	303.478119
243.113739	718.863464
260.139221	706.11615
261.124481	190.306778
276.133514	33.539349
278.149506	3869.535889
278.165649	134.077164
344.19931	263.647308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213631
PEPMASS=403.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTS-79018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1
INCHI=InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3
INCHIAUX=QHLRKDSRGUZHSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213631
SCANS=2148
55.054153	65.675583
69.058655	114.717896
69.070206	324.917969
79.054085	133.4711
79.064148	34.463127
94.064903	56.022797
96.080887	129.694733
105.056847	151.355621
107.048248	351.447754
108.044273	90.091843
108.080566	57.713272
120.043839	250.387787
121.06443	31.22925
133.052338	1077.874634
133.067581	20.45764
134.059937	1137.102783
134.072922	23.396051
136.075073	357.814789
138.128418	61.626858
146.059006	63.126472
148.077057	131.275146
149.086075	32.059784
150.090805	385.805939
160.075363	759.765259
162.091736	123.692055
174.090851	458.375702
175.099411	1464.081665
188.1064	149.808502
202.123993	78.759895
204.138138	14287.010742
204.150879	112.644249
204.166855	15.456776
204.258804	25.018572
205.445068	27.403713
280.10733	75.433563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213632
PEPMASS=367.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linaprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNc2cc(C(=O)NCCO)cn3c(C)c(C)nc23)c(C)ccc1
INCHI=InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27)
INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213632
SCANS=2149
33.75071	82.0
37.008324	112.0
39.022358	82.0
39.024323	133.0
41.038425	132.0
41.804623	108.0
53.038418	124.0
63.923946	72.0
65.03756	90.0
75.924652	95.0
76.162964	32.0
77.038734	1269.0
78.046661	448.0
79.054527	1844.0
79.064384	185.0
80.936928	90.0
82.306198	96.0
84.678375	101.0
88.726128	101.0
89.155663	158.0
91.054253	16020.0
91.068481	62.0
91.101456	95.0
91.727654	34.0
93.069695	2076.322266
93.080254	102.0
95.04998	140.0
97.076477	173.0
99.890602	97.0
101.589951	127.0
103.054756	2206.404053
104.062469	2804.579834
106.046524	106.0
115.054291	514.94519
116.057396	58.0
117.070183	5550.828613
117.078209	47.0
117.088234	92.0
117.990868	60.0
118.843719	42.0
118.973877	120.0
119.040703	133.0
119.045837	84.0
119.085785	130975.0
119.098907	1600.644775
119.116112	39.0
119.210403	48.0
119.301308	57.0
119.328758	72.0
119.402733	197.0
119.409966	91.0
119.598274	45.0
119.689568	59.0
119.72197	38.0
119.771812	33.0
119.787735	67.0
119.848343	67.0
119.866371	31.0
119.879593	34.0
119.976746	46.0
120.019455	47.0
120.060753	39.0
120.165756	60.0
120.170921	48.0
120.176086	37.0
120.200195	43.0
120.258743	32.0
120.458206	79.0
120.567245	44.0
120.777733	51.0
121.063721	218.0
121.240761	40.0
121.353195	57.0
131.059753	202.0
131.837143	56.0
133.075684	297.0
157.070007	66.0
159.078232	101.0
160.088043	1297.98877
160.104004	68.0
173.098022	81.0
174.102264	300.0
188.084641	338.0
188.101639	91.0
189.080856	116.0
190.097748	174.0
191.106064	202.0
202.096451	231.0
203.10379	88.0
204.098053	172.0
204.112289	88.0
205.105286	136.0
205.123276	100.0
206.111954	95.0
214.084	119.0
231.804749	117.0
243.123505	158.0
247.119202	1102.816162
248.127365	373.213226
248.137558	166.0
248.147919	40.0
249.132996	656.016541
261.13559	162.0
262.139893	129.0
306.161377	77.0
367.21463	76.0
368.220551	63.0
1227.539429	68.0
1289.532349	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213633
PEPMASS=375.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CARMOXIROLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1
INCHI=InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)
INCHIAUX=AFSOIHMEOKEZJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213633
SCANS=2150
28.964821	34.815971
44.049683	378.570404
56.04985	125.707092
70.065094	3198.813965
84.081245	235.070404
115.055565	84.545258
118.07074	57.363041
128.06279	62.671547
129.057129	167.736298
129.068115	143.379395
130.065445	1801.483398
143.072815	164.595657
143.085892	348.308899
144.043716	33.685455
144.08017	334.641266
154.066055	134.373108
155.061203	70.301964
155.073074	419.200165
155.084335	13.332411
157.09166	29.571907
158.05986	2949.42749
158.068329	11.388599
159.059631	102.799011
168.080612	292.297241
169.091171	23.320395
170.059921	48.296223
170.096313	1494.792114
172.075256	151.098816
172.111832	1265.816895
172.166061	26.567526
182.095306	41.372009
184.112534	87.18174
185.074631	136.097458
196.076385	201.199295
198.089813	97.33284
200.1082	87.075554
214.084518	405.446899
227.104401	37.470287
227.117706	10461.607422
227.134766	56.750366
227.350525	35.747078
228.100677	160.539444
228.202713	19.229939
245.127792	1071.81604
357.191559	82.235039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213634
PEPMASS=266.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=albendazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2
INCHI=InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213634
SCANS=2151
44.979809	47.622814
104.036507	77.973709
119.047623	133.278824
120.99704	36.99485
131.047531	214.987869
134.069016	77.595963
136.009232	281.44931
150.025192	45.096954
159.042786	1251.889771
160.053955	70.187889
163.020187	226.512238
164.003769	45.720562
191.014877	2200.138428
191.031113	59.923943
222.974594	12.46253
223.041565	36.232037
234.069839	5679.054688
266.096527	102.065331
266.105225	54.396866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213635
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tiagabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1
INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)
INCHIAUX=PBJUNZJWGZTSKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213635
SCANS=2152
25.092516	11.0
31.720982	11.0
43.054756	114.0
44.980289	73.0
53.962036	21.0
79.056007	79.0
81.057076	187.0
91.054993	157.0
96.081757	131.0
97.01078	315.0
99.007233	110.0
99.044739	123.0
99.641167	117.0
105.069115	280.0
111.02639	2610.0
111.537277	49.0
112.073685	137.0
112.871536	23.0
115.054382	501.415771
116.199562	11.0
120.081406	23.0
121.010864	67.0
122.094833	92.0
122.98674	27.0
123.019836	140.0
123.02549	368.0
124.471703	39.0
125.041679	1352.567627
125.057648	118.0
126.965263	74.0
127.036064	91.0
134.019608	284.0
140.981979	84.0
141.067764	92.0
142.086472	443.089905
148.031296	79.0
149.020874	83.0
149.043121	1093.0
150.063782	68.0
151.038895	81.0
165.050247	85.0
165.070435	96.0
166.086197	148.0
168.10054	332.135132
171.025497	70.0
173.040161	110.0
180.087448	92.0
183.605316	11.0
187.058365	73.0
198.050186	69.0
199.05777	230.0
205.01532	54.0
208.132706	11.0
213.068207	93.242424
213.073654	191.757568
216.074097	73.0
217.012436	105.0
219.027695	98.0
234.245422	11.0
245.044785	134.0
247.060425	2013.121216
249.053802	83.0
278.121887	717.741821
338.057678	90.0
376.143402	342.0
376.186493	106.0
429.819885	20.0
741.675232	11.0
1058.245972	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213636
PEPMASS=326.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Motrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
INCHIAUX=CWCAUFWLFIUQHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213636
SCANS=2153
25.513603	129.0
29.626678	11.0
45.033588	233.0
54.597294	11.0
65.038826	135.0
89.824242	11.0
90.044678	63.0
91.054153	932.926025
93.131927	12.0
104.050453	244.0
104.303734	11.0
105.031631	96.0
117.056114	60.0
117.251617	11.0
130.007721	71.0
130.053665	170.0
130.065033	131.0
133.732025	88.0
139.060318	81.0
143.057678	132.0
155.683411	42.0
156.071671	72.0
167.064026	128.0
169.206436	12.0
172.064316	103.0
177.056824	99.0
180.079025	58.0
181.083649	91.0
185.098038	79.0
190.06694	55.0
192.078262	142.0
202.676498	11.0
205.076035	68.0
207.091721	199.0
208.359344	11.0
209.083176	99.0
218.086014	186.0
219.102081	101.0
220.098938	1250.989136
220.191437	22.0
220.245041	12.0
221.070938	129.0
221.098953	75.0
222.114304	307.0
226.240631	28.0
230.071945	96.0
232.06546	142.0
236.094666	438.0
237.068726	107.0
239.081055	205.399994
248.085602	96.0
249.066483	252.0
249.103958	450.0
250.110275	1557.042358
251.2771	36.0
257.628021	11.0
261.809418	11.0
264.073517	124.0
265.092834	12.0
265.814453	11.0
266.090912	1854.035278
266.100311	238.0
266.108032	155.0
267.08606	85.0
267.188751	11.0
267.306854	11.0
267.972351	27.0
268.111206	106.0
268.229523	23.0
269.127686	36.0
279.110352	55.0
280.120239	195.0
282.086823	2385.0
282.333923	70.0
282.872528	13.0
283.168457	14.0
283.572968	26.0
296.099976	2383.0
296.112823	36.0
298.737488	47.0
310.125977	132.0
326.114899	256.0
338.42453	11.0
343.983063	11.0
417.150513	11.0
522.734314	11.0
803.62085	11.0
945.907532	11.0
1104.060669	11.0
1112.69873	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213637
PEPMASS=350.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cetiedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
INCHIAUX=MMNICIJVQJJHHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213637
SCANS=2154
44.049652	234.596664
44.980145	89.42733
53.039265	179.128128
55.05444	2099.508789
55.062119	29.877642
56.049599	153.775421
58.06501	407.237732
67.053337	63.516521
69.069756	25.51079
72.081268	716.664856
73.027977	32.564224
74.06044	12.264814
79.054588	137.189194
81.07016	356.885132
83.085678	889.73938
91.05735	53.653065
93.068283	36.756588
95.085434	564.16394
95.091553	76.307961
97.010658	25908.119141
97.021271	315.871307
97.027802	53.53027
97.29718	24.305794
97.303375	20.068102
97.339127	17.355453
97.574951	22.464565
97.763657	35.105015
98.016922	25.584438
99.006798	351.940033
110.989281	39.784035
111.026169	206.496399
123.028267	107.800636
123.998383	89.231491
125.005463	346.492035
126.127716	5327.474121
126.135033	92.744507
126.143265	69.429359
142.122574	283.063721
144.136765	243.391159
144.143097	89.242538
169.031662	4626.940918
169.048737	42.262173
170.043884	56.391521
171.027328	75.245789
179.089081	2581.955322
251.110764	3180.905273
251.122787	107.082909
350.215668	2349.586182
350.237396	74.503166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213638
PEPMASS=541.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pilaralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1
INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213638
SCANS=2155
27.412785	17.948992
42.033146	17.099163
43.041767	17.710703
58.065224	3882.462158
58.07217	76.229324
58.074638	22.803307
59.062187	19.567108
86.058403	18.424992
92.049324	50.135818
133.074646	29.787474
222.091248	22.758686
249.071976	21.919889
249.079163	22.519793
250.083038	57.243885
264.100281	1065.074829
264.116089	18.720736
265.094574	16.325073
265.108093	2802.547363
265.121918	28.916712
265.130432	12.5492
266.102417	24.664402
266.115692	26.531599
266.132965	21.313931
299.057922	13.621192
299.069855	29.227932
300.068237	26.296293
300.077209	486.819458
300.083221	46.803375
300.096344	16.335289
301.07663	17.595081
302.074402	139.979309
392.117401	14.205506
392.12796	15.339618
393.127533	24.55171
456.087708	786.66803
456.093445	131.744598
456.106293	31.168192
457.084625	19.419867
458.07959	30.562611
458.096954	63.384693
496.125	19.015627
541.136719	13.133413
541.144836	40.22261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213639
PEPMASS=465.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LM-1484 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12
INCHI=InChI=1S/C28H24N4O3/c33-25-19-26(28-29-31-32-30-28)35-27-22(10-6-11-24(25)27)15-12-21-13-16-23(17-14-21)34-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-17,19H,4-5,9,18H2,(H,29,30,31,32)
INCHIAUX=KBTDCXSSQDGWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213639
SCANS=2156
53.038418	128.0
65.03756	95.0
67.016914	81.0
89.028175	11.0
91.053886	1837.0
92.060394	110.0
105.036461	134.0
115.759789	11.0
129.06926	103.0
156.054001	81.0
156.059891	93.0
165.070435	98.0
178.07605	98.0
184.050369	63.0
202.841995	23.0
203.085892	122.0
207.082672	91.0
231.078369	188.0
243.547348	11.0
249.092712	203.0
249.113297	27.0
250.679947	33.0
259.074524	120.0
334.184814	13.0
633.716736	11.0
924.983093	11.0
943.609619	11.0
1144.121216	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213640
PEPMASS=338.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213640
SCANS=2157
39.023212	270.745331
53.039249	214.518387
55.017513	963.539307
55.054245	12544.270508
56.012878	981.328979
56.050034	213.834305
57.072456	115.846184
67.054382	697.624329
69.033653	708.709717
69.070183	1006.013428
70.065247	1971.169189
74.023552	947.043396
76.039268	1133.240723
76.075264	78.587181
82.065033	246.680496
83.048866	1703.16272
84.080238	976.704651
87.026215	269.83432
102.055756	490.239227
104.070747	6615.396484
112.057816	93.202454
112.064919	23.206408
112.07576	16117.858398
112.843933	18.052591
119.035118	732.401733
121.050079	884.390076
140.069763	123.251083
153.022568	3700.246338
158.081116	2357.979736
159.067245	100.761169
165.023941	282.404907
168.100388	101.117439
173.08226	228.886902
186.112198	14969.160156
207.070297	907.039185
235.065887	582.219421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213641
PEPMASS=360.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213641
SCANS=2158
124.987396	11.0
175.006378	89.0
186.111115	142.0
208.094193	78.0
332.07785	49.0
346.703308	11.0
360.110413	436.0
399.631317	11.0
416.842621	11.0
457.593262	11.0
463.917786	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213642
PEPMASS=377.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mirfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
INCHIAUX=BJZZDOLVVLWFHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213642
SCANS=2159
39.021866	99.380875
51.024765	117.040207
55.054134	1326.233765
55.058174	97.89595
55.063072	74.010292
56.049892	335.540802
67.018204	45.228325
67.054016	192.395569
69.070221	581.684998
70.064713	49.322208
77.038414	2375.962646
79.029099	308.228241
79.054344	3815.12915
79.067871	93.726532
84.081085	2437.105225
91.054016	709.522034
95.012947	6017.568359
96.0812	305.226105
103.054184	3097.17749
103.069099	48.204578
105.03495	51.493324
105.046883	274.739929
105.059799	83.471008
105.070183	102479.945312
105.08197	1760.397095
105.367683	199.723312
105.374718	109.765953
106.222878	17.012125
106.643349	22.734076
107.403282	15.814183
115.054749	157.18924
117.069756	931.923279
119.087837	91.113083
120.080177	807.518616
129.069489	153.19368
130.066833	88.090698
131.086395	54.972973
132.080643	157.453812
132.088608	86.027138
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146.09639	2019.914062
172.051636	446.798645
178.084457	99.905098
186.126953	780.463806
188.121033	57.127262
188.14325	46705.324219
188.15976	267.099121
188.541321	52.708977
188.550476	55.600697
188.821793	12.330944
188.85849	19.850042
189.07547	17.960659
189.122314	23.809288
189.225601	16.56476
190.060608	196.755508
190.459274	15.012361
190.554459	11.868206
256.108887	92.624275
377.19751	1163.989502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213643
PEPMASS=429.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376640-41-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl
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INCHIAUX=YDPRNGAPPNPYQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213643
SCANS=2160
42.03426	573.974609
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182.037186	68.12944
183.046402	3233.466309
183.06395	26.876802
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196.057465	121.693573
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208.053406	65.499062
222.092896	124.412834
240.104706	1309.655151
300.985443	678.651794
302.984802	99.092461
328.981812	3649.072021
329.004395	44.870743
330.977356	902.252502
372.024719	411.271637
386.037476	282.757538
398.040192	160.63942
429.081329	3334.247559
432.075165	53.685501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213644
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etilefrine pivalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1
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INCHIAUX=DRMHNJGOEAYOIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213644
SCANS=2161
38.016399	79.304543
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41.038708	1337.804199
46.066021	82.401718
56.049427	364.189453
57.069981	13470.491211
57.077137	74.818268
57.081818	14.171817
58.06559	95.963112
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65.039696	178.50029
77.040115	501.603546
79.055199	91.230812
81.070107	409.318054
82.03595	52.837311
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91.054268	5238.244629
91.06601	95.983253
93.069351	244.054794
94.041649	195.399826
94.064537	68.519722
103.054672	230.516998
107.049759	319.684113
107.075226	63.341419
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109.064934	1298.598633
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118.06572	605.578918
119.049568	595.475098
121.06562	751.047607
134.061295	532.433105
135.068024	1641.513916
136.084183	65.35704
164.107285	8103.243164
164.121597	68.040771
165.175369	19.931883
248.164658	5720.171875
248.179871	24.876701
248.185226	15.064865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213645
PEPMASS=389.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ilomastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213645
SCANS=2162
55.018166	398.156158
55.054588	199.050766
57.071049	97.280846
58.028667	698.453491
68.049698	220.624802
69.033768	130.210312
69.070145	531.129272
70.028893	35.241226
83.08548	350.796967
84.043877	183.399277
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102.055023	102.703537
102.092392	149.546295
111.055023	415.849396
111.080765	303.40976
115.053482	281.011139
117.057907	422.752655
117.070351	408.132812
117.076294	80.899971
127.054733	132.959793
130.065048	4342.53418
132.080719	3844.65332
132.091537	54.071064
142.064514	1703.044189
144.080902	8555.875977
144.091293	255.048004
146.061157	129.044632
157.076797	95.304199
159.091751	7770.749512
160.085938	85.81472
167.117584	437.307343
170.059647	1756.842529
170.119049	79.428513
172.096451	792.76593
173.107224	55.798771
183.091614	71.522835
185.068695	127.789803
187.090805	74.576027
201.102356	1975.59436
209.127686	524.600159
227.139938	2306.964844
279.149536	548.401489
297.160156	3554.052246
297.180115	123.622856
325.156555	63.654369
338.188751	92.108261
356.196564	113.879288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213646
PEPMASS=411.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ilomastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213646
SCANS=2163
79.117462	24.0
118.980728	116.0
240.110901	218.0
268.798279	11.0
308.137726	43.0
333.140533	96.0
374.847351	11.0
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411.198669	306.779083
623.415833	11.0
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960.104004	11.0
972.250183	11.0
1088.087036	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213647
PEPMASS=362.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213647
SCANS=2164
42.034386	215.229568
44.049698	2559.272217
44.054478	128.674835
55.054516	172.912903
73.065086	306.968018
115.052887	71.40303
117.070839	86.453163
130.064713	93.777626
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144.080841	115.322075
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146.042175	39.723026
146.084793	46.33186
146.096436	22277.183594
146.110062	286.001129
146.720383	10.872316
146.827972	14.879451
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147.011597	23.073893
172.076019	86.185745
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191.117508	1340.124512
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201.100922	64.896469
214.08522	68.062363
217.13179	58.945225
245.128143	197.942566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213648
PEPMASS=400.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213648
SCANS=2165
38.962708	194.679611
38.964966	193.948746
38.968884	99.368446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213649
PEPMASS=384.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213649
SCANS=2166
106.084877	30.473269
146.096115	429.802734
193.096451	20.21287
197.105255	33.568134
213.100601	147.196991
284.136108	474.638184
294.116364	108.171478
294.125092	83.334564
312.130035	34.089439
384.190308	3263.518066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213650
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213650
SCANS=2167
41.038742	271.369904
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128.06601	33.948994
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128.118927	119.660233
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129.263138	46.079205
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141.07074	55.82267
152.061966	562.719299
165.069641	521.062134
167.085464	2182.439453
167.098755	39.026047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213651
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1
INCHI=InChI=1S/C22H25N3O2/c1-24(2)13-4-14-25-22(26)21-12-9-18(15-19(21)16-23-25)6-5-17-7-10-20(27-3)11-8-17/h5-12,15-16H,4,13-14H2,1-3H3
INCHIAUX=HDFMVHGMQMBXPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213651
SCANS=2168
45.03381	54.910767
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232.075256	177.4814
234.091263	128.851822
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236.083496	79.155991
248.068481	56.657181
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263.094147	1730.5448
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278.105957	330.736877
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290.118317	110.789612
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291.130615	72.304604
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293.129761	47.135468
304.121094	755.984314
319.122162	39.035641
319.14444	17288.214844
319.161133	76.078552
319.168518	64.005173
319.314911	50.227268
320.164734	89.689629
320.92157	17.513552
364.203918	247.888351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213652
PEPMASS=408.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016213652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213652
SCANS=2169
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408.259003	26.703297
408.27829	16.413391
408.285706	18.166843
410.223999	43.889133
410.242371	10.96514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213653
PEPMASS=442.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=LTEJRLHKIYCEOX-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213653
SCANS=2170
44.048733	61.368916
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353.132751	80.61808
353.14325	221.013123
371.154663	127.054955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213654
PEPMASS=535.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213654
SCANS=2171
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461.244537	614.099304
462.266754	31.553724
471.226135	258.203705
489.238098	574.529846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213655
PEPMASS=557.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daglutril [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213655
SCANS=2172
62.981884	96.0
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953.191345	65.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213656
PEPMASS=522.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CO 177843 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1
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INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213656
SCANS=2173
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522.363586	22.945723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213657
PEPMASS=544.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CO 177843 [M+Na]+
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INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016213657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213658
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MDSVGJAUFNXYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213658
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213659
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213659
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469.280365	96.859573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213660
PEPMASS=481.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMETINE [M+H]+
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DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213660
SCANS=2177
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464.279144	1398.404175
479.283417	126.338516
481.30722	4627.295898
482.293793	230.988617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213661
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OPEGAEBRVGIBAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213661
SCANS=2178
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260.138733	967.746704
261.117828	84.443687
278.150391	4475.747559
344.196198	187.54213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213662
PEPMASS=367.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linaprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213662
SCANS=2179
39.025162	323.829468
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249.133743	1337.4375
261.134552	96.472549
280.182007	203.173035
306.160889	65.392906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213663
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=albendazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCSc1cc2c(cc1)nc(NC(=O)OC)[nH]2
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INCHIAUX=HXHWSAZORRCQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213663
SCANS=2180
44.981209	38.355068
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234.086472	52.406162
234.093338	57.690727
236.064621	243.574768
266.097382	337.255371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213664
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tiagabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1
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INCHIAUX=PBJUNZJWGZTSKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213664
SCANS=2181
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213665
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990.102295	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213666
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MMNICIJVQJJHHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213666
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98.288925	11.688897
99.007294	644.597412
109.064491	23.258339
109.100655	61.011253
110.991402	83.82399
111.026878	150.755966
123.025513	150.502594
123.998947	74.522919
125.006248	547.261536
126.12812	6834.96582
126.138565	86.793282
126.145531	31.892693
137.043274	44.411472
142.122864	178.580338
144.13797	935.22229
144.14505	39.079292
155.01561	57.134693
168.022324	58.397953
169.031662	5481.670898
179.08844	3653.519287
179.103333	46.682846
181.08429	51.219131
251.110275	3781.267822
251.13678	10.440051
253.103424	32.081028
350.215118	3366.717529
350.2341	15.0522
352.107697	14.175466
352.209137	24.958284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213667
PEPMASS=409.954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-332235 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2c(Cl)c(Cl)ccc2)c1O
INCHI=InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)
INCHIAUX=WTLRWOHEKQGKDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213667
SCANS=2184
20.071934	11.0
21.03161	11.0
27.496952	11.0
40.103775	11.0
49.078022	11.0
79.041725	100.0
79.054291	101.0
87.000237	107.0
90.034698	305.0
99.045525	153.0
100.037407	108.0
106.029358	621.0
111.993927	175.0
112.606972	49.0
114.009766	1315.0
114.023033	91.0
114.607407	43.0
123.042976	138.0
123.996033	248.0
126.011879	133.0
126.082413	23.0
126.848953	36.0
128.010223	90.0
130.004593	116.0
132.961655	102.0
132.970703	11.0
133.104752	65.0
139.988968	210.0
139.9935	150.0
141.987442	191.0
142.005737	1820.880737
143.003601	136.0
145.08461	56.0
146.849289	48.0
156.991653	35.0
157.998856	101.0
161.986923	281.590149
162.708313	11.0
163.984299	207.0
163.993011	106.0
167.98732	80.0
169.582947	11.0
170.13562	25.0
179.10701	72.0
189.967773	57.0
205.96814	82.0
207.967804	88.0
209.081375	83.0
221.087784	151.0
222.993652	337.89325
231.958344	43.0
232.001404	12.0
233.945587	73.0
235.314468	11.0
239.087967	115.0
265.072998	91.0
275.160309	84.0
277.14389	124.0
293.137299	32.0
302.681915	11.0
352.188507	65.0
369.207642	110.0
409.183289	72.0
451.086487	11.0
528.626587	11.0
548.158997	11.0
687.605042	11.0
728.607788	11.0
755.059631	11.0
1000.467285	11.0
1048.885864	11.0
1148.920044	11.0
1266.641602	11.0
1275.442871	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213668
PEPMASS=338.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213668
SCANS=2185
37.009281	153.720444
41.040798	60.680275
42.03537	177.880463
53.042271	232.574127
55.019447	2115.407959
55.055752	13511.641602
56.015171	596.056824
57.199844	51.213261
58.098866	20.426519
67.055466	326.227631
69.034348	581.614624
69.070808	2023.208984
70.066597	1360.804077
73.061539	41.892883
74.024582	1095.097656
76.040474	1364.071167
76.077003	196.174072
83.049957	1427.221924
84.081894	1309.418945
87.026611	93.06662
94.066238	130.146957
96.052872	89.133247
96.0802	139.279556
102.055801	666.255371
104.071075	6265.11377
104.079079	241.094055
105.064384	42.199543
112.075974	18218.650391
112.090057	72.252449
119.034927	906.763855
121.050781	444.77536
126.011749	383.12149
135.065247	58.599934
140.071213	560.160706
153.022964	5555.004883
158.081253	3075.808594
160.07457	72.547028
165.024078	338.903198
168.10022	190.080017
173.080887	324.880157
179.038467	74.293274
186.112793	17523.708984
186.127777	123.265839
187.105392	68.973221
187.40329	12.146636
207.070557	821.73645
235.06424	601.28833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213669
PEPMASS=360.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213669
SCANS=2186
25.293068	11.0
43.018276	91.0
54.501308	11.0
55.962608	106.0
171.118317	103.0
360.111176	90.0
373.426514	11.0
639.390442	11.0
748.978271	11.0
1278.810181	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213670
PEPMASS=403.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTS-79018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1
INCHI=InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3
INCHIAUX=QHLRKDSRGUZHSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213670
SCANS=2187
41.041775	87.159828
43.019566	112.875328
55.055122	69.348366
68.050552	66.588402
69.071487	316.901733
70.065002	47.022846
79.055832	163.27388
81.070061	76.323387
96.081055	85.669823
107.050865	150.837936
109.052628	91.839516
110.0952	61.247715
120.04538	95.264206
121.051598	368.96225
121.101227	31.653141
130.065109	277.443665
133.052063	1114.540894
133.064957	152.416916
134.052673	70.484085
134.082993	86.407913
136.076126	387.427643
138.12883	53.197506
144.080444	138.841476
146.059036	76.708855
147.068253	63.651527
148.075638	65.057251
150.093201	238.264954
160.075348	635.567505
162.091446	204.310898
174.091125	374.209717
175.099503	1122.2146
175.105927	57.296989
188.108521	173.129929
189.12175	102.332909
202.12059	124.366226
204.138184	14148.545898
204.149338	162.677612
204.163025	60.862911
213.080063	66.570816
278.095642	28.644861
281.090637	22.948076
403.17453	67.974075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213671
PEPMASS=377.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mirfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
INCHIAUX=BJZZDOLVVLWFHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213671
SCANS=2188
39.024853	167.130356
51.024689	161.502869
53.039894	107.191307
55.05574	2243.163086
56.051128	811.703979
67.019447	226.689804
67.055458	313.853485
69.057594	168.268097
69.070816	1127.90979
77.039589	3580.408936
79.030083	499.878387
79.05497	5922.117188
79.062775	96.650726
79.067741	39.426071
84.08149	3096.723877
91.055138	931.331482
93.069817	340.065338
95.013229	9804.964844
95.027908	202.205795
95.756958	39.330414
96.00309	40.540585
96.080811	184.186935
103.054886	5370.734863
105.053085	307.541016
105.059196	77.373863
105.07074	153004.25
105.082779	5582.07373
105.158714	45.584038
105.368034	399.222992
105.374138	400.796844
105.729866	33.430447
105.781433	40.143482
105.790756	34.124622
105.819054	49.717411
105.913483	14.952172
105.926735	40.569553
106.036728	39.397102
106.05043	22.176826
106.300789	21.157967
106.502197	17.808691
106.913757	13.253621
115.054306	168.544968
117.058098	139.985519
117.069679	841.335815
120.081573	1391.134766
120.089928	97.723145
129.07077	357.412933
130.066071	364.954865
131.072906	63.946442
131.085083	148.407211
132.081757	964.996826
134.097015	1682.82019
146.096512	2229.605957
148.087097	77.459412
148.114105	128.253616
160.118423	217.857864
172.050934	241.04541
178.08902	87.889862
186.126724	945.997742
188.143143	47796.34375
188.160385	264.846405
188.541748	67.665207
188.550369	54.363758
377.196442	1512.429077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213672
PEPMASS=429.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376640-41-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl
INCHI=InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
INCHIAUX=YDPRNGAPPNPYQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213672
SCANS=2189
42.035652	1161.982544
44.052288	277.718292
56.050865	245.426071
58.066532	3154.883789
59.991344	130.778488
70.029549	115.060394
70.066376	3532.251221
70.077438	130.224823
70.996422	63.67778
82.066063	7766.211914
83.061806	164.939606
84.045479	121.144356
84.081673	552.615417
84.999062	439.540588
97.074295	124.721596
98.084412	2058.523926
101.017075	83.11747
101.107834	11548.303711
101.121552	98.760269
102.256424	40.939606
110.018738	114.04364
112.008698	409.476685
112.020363	116.150986
113.016998	1387.240601
113.031021	232.31192
114.024918	5394.717773
116.020866	222.094086
122.070282	85.060394
125.015182	2604.553955
125.026505	78.355736
125.070244	227.181183
127.011307	424.513702
127.087479	573.61792
128.039963	495.40097
128.999893	69.150986
138.027573	123.547043
139.018906	213.161118
140.004181	5572.541504
143.027786	158.62088
153.021286	587.151001
155.050278	240.419617
158.038361	910.690552
166.019424	108.550362
170.037567	227.412811
172.054398	92.775177
183.046387	3800.452148
185.036209	100.969803
188.977829	201.741486
197.061874	761.003113
208.054184	89.090591
237.021957	88.728226
239.096298	125.147667
240.104553	1099.524414
300.987457	734.677795
328.981995	4627.070312
330.978333	1051.422485
372.027679	116.138283
374.020355	118.201431
386.042145	290.751801
398.03894	97.476524
429.080933	3668.34375
431.077667	737.310852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213673
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etilefrine pivalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1
INCHI=InChI=1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3
INCHIAUX=DRMHNJGOEAYOIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213673
SCANS=2190
37.009621	184.850754
39.024868	911.90033
41.04031	2447.769287
41.044128	90.475151
43.041973	86.622688
55.020489	33.934727
55.055584	58.999241
56.050797	975.122314
57.071232	29284.783203
57.080402	371.933258
57.183445	26.085236
57.290924	77.893959
57.295734	54.465439
57.547295	26.085236
57.806419	22.7876
57.890484	27.355692
58.066727	205.648911
58.243385	16.930332
65.040024	584.081848
67.043404	92.757095
71.073769	35.354549
77.03965	495.940979
78.009575	45.173435
79.054802	272.943604
80.050522	291.263031
80.059387	110.655479
81.070267	635.255737
81.076256	47.588081
91.054817	12107.367188
91.064972	96.602646
92.050201	243.116058
93.033264	49.179691
93.070686	459.638977
94.040726	599.394653
94.065491	100.121132
103.055634	552.265503
106.065857	439.396606
107.049332	985.596252
108.082031	221.452423
109.065445	2601.236816
117.057587	250.098831
117.069244	235.081161
118.065575	956.052124
119.049438	1225.7146
119.05661	164.454163
119.084366	104.667397
120.045044	399.07663
121.065376	964.950195
122.061714	30.245327
129.070999	89.810905
132.055908	107.003181
134.053589	103.493103
134.06015	1299.593384
135.068436	3993.385986
135.080658	146.713318
136.111328	67.612312
145.064407	18.868725
147.081131	105.653694
163.098541	114.429306
164.10704	12954.079102
164.120743	11.056382
165.102341	70.981529
165.492813	20.68585
221.135406	46.94286
248.16452	9006.601562
248.180191	59.643799
249.159378	127.333443
259.801178	10.698274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213674
PEPMASS=411.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ilomastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213674
SCANS=2191
32.391483	11.0
66.995026	11.0
93.694466	24.0
153.31189	11.0
164.669495	11.0
223.093689	15.0
240.109528	518.0
297.106232	33.0
308.130188	65.0
375.20108	104.0
410.878387	55.0
411.196838	84.0
636.518433	11.0
678.705444	11.0
741.124695	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213675
PEPMASS=389.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ilomastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213675
SCANS=2192
41.039883	167.478317
55.01976	622.200562
55.055702	1269.414917
55.062355	108.01815
55.876755	21.018148
56.05011	127.078125
58.030487	1358.756836
60.046829	198.306976
69.034988	210.565048
69.045631	307.521667
69.070862	864.09375
69.078087	185.704941
83.049828	119.01815
83.086266	541.007996
84.081955	130.916336
87.056198	145.794846
93.058571	95.370964
93.070015	392.433411
103.054398	112.138107
111.055069	387.962769
111.081161	520.793335
115.053459	798.142456
117.057121	311.990448
117.070755	869.676575
118.065712	668.354553
125.070953	416.908447
128.048523	163.214706
130.065277	8059.342285
130.078232	158.689362
132.080841	6411.823242
140.049835	165.205154
142.065109	2894.799316
144.081116	15268.174805
144.094818	45.629036
146.058075	158.676407
158.081528	140.910797
159.091766	14856.288086
167.118088	468.234375
168.102997	648.419861
170.059509	2864.513428
172.097046	666.463257
173.110596	93.156258
182.083939	81.407257
185.069427	188.434952
188.073898	187.700089
195.092331	55.663799
196.096481	160.516144
201.101929	4447.070312
209.128281	801.190674
218.1306	150.514618
227.139069	3522.681641
227.151733	212.231323
270.165588	133.820053
279.148743	745.318237
297.160126	4995.593262
325.154633	274.068573
338.184509	188.140747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213676
PEPMASS=362.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213676
SCANS=2193
38.965378	42.638618
42.035984	322.219269
44.025002	27.029665
44.051304	4330.745605
55.055759	413.689026
73.065643	439.715912
91.05365	15.101406
116.105591	49.034077
117.069443	163.363541
130.065094	88.635147
131.073425	535.789246
141.072418	20.669458
144.080154	198.294357
144.101501	510.207611
146.077591	23.848791
146.085922	57.852009
146.096481	29781.111328
146.109985	296.708008
147.011902	14.104674
147.364777	19.549921
172.075104	161.226761
191.117538	1661.543457
214.083725	139.332153
227.118454	38.5853
245.129395	247.37265
262.157867	27.937366
263.157104	58.584911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213677
PEPMASS=384.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213677
SCANS=2194
146.096146	279.682068
194.081131	51.865208
212.09108	66.032555
213.100082	151.561371
284.137177	892.638489
302.148041	55.0942
384.189575	4830.313965
384.209229	73.722198
384.225952	56.163589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213679
PEPMASS=375.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CARMOXIROLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1
INCHI=InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)
INCHIAUX=AFSOIHMEOKEZJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213679
SCANS=2196
43.055859	43.750248
44.051132	430.087799
56.05056	155.72229
61.07349	33.122093
70.066231	6448.911621
70.075783	132.490662
70.597115	14.981771
82.065926	100.781013
84.081833	539.414795
91.055389	86.865097
94.065773	57.124557
109.14727	36.963764
116.049484	103.878418
117.068756	105.008331
118.065636	378.632233
128.062378	433.642578
130.065308	3273.856201
130.079727	42.208622
131.065857	47.106068
141.070114	51.497147
142.066528	98.746277
143.072845	648.971497
143.086014	712.421936
144.057388	58.150913
153.069839	91.411613
154.065125	256.189575
155.073807	917.330505
155.084122	89.861588
158.060211	5533.430664
158.074829	106.824303
158.094269	75.117523
159.056015	34.572102
162.055283	65.974625
167.074356	192.871353
168.081039	754.738403
169.090454	268.681
170.061035	153.355911
170.096573	3392.39917
172.07608	167.459808
172.111832	1576.396118
173.11702	135.41597
174.053329	339.738098
184.065125	13.4932
184.112671	201.532898
185.070679	142.226532
188.06929	240.615005
196.075485	233.663773
198.092178	181.639511
200.075882	48.148514
200.110016	78.955498
210.088654	61.566425
214.086441	823.03009
216.097687	105.314766
227.117874	20367.384766
227.136551	106.288841
227.21077	19.69243
227.92392	23.932194
228.100159	136.693878
228.369827	27.487453
228.454025	18.611177
228.8685	16.883923
245.128296	2395.98584
357.197662	159.628983
375.207672	64.24588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213680
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213680
SCANS=2197
36.000156	24.52931
39.024776	96.385521
41.040333	152.529205
42.035912	166.313431
43.01923	408.194397
43.023914	80.736679
44.051418	2453.366943
44.05624	106.888954
53.041462	150.767151
55.019608	296.419373
55.055775	1444.99292
56.050781	1562.17041
57.035275	1179.856567
57.070198	45.365993
58.030384	253.33223
58.066818	51.869236
67.055458	577.671875
68.050529	463.814636
69.070839	648.415222
69.077286	17.438507
70.066521	139.957977
71.050598	88.307304
71.085846	103.856316
74.061134	52.056042
77.040123	223.940552
79.055138	2021.312012
79.629196	20.085365
80.050262	168.948288
81.070663	3693.055176
81.082062	20.42934
82.018639	19.168941
82.065552	1353.309692
83.087044	89.668762
84.081635	8696.884766
84.093086	146.832626
85.078735	81.392548
86.060486	239.735565
91.055664	102.61058
93.070297	276.116211
95.049309	72.849251
95.073273	192.044159
97.065414	672.867493
97.09024	152.936188
98.09697	297.762451
99.080795	249.558746
100.113518	97.650795
105.032234	91.358017
108.082436	80.249199
110.096634	4049.634766
110.104836	28.896313
110.108765	69.791862
128.107346	20841.378906
128.121597	137.123749
128.220642	36.532795
129.103989	97.853279
131.576233	12.0769
151.054718	115.784439
152.062286	437.598877
165.069077	240.902603
165.082352	91.78701
167.085236	2340.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213681
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1
INCHI=InChI=1S/C22H25N3O2/c1-24(2)13-4-14-25-22(26)21-12-9-18(15-19(21)16-23-25)6-5-17-7-10-20(27-3)11-8-17/h5-12,15-16H,4,13-14H2,1-3H3
INCHIAUX=HDFMVHGMQMBXPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213681
SCANS=2198
58.066933	441.917511
86.09761	210.084015
121.063202	62.455177
165.067978	106.458656
177.062866	41.011673
179.081482	43.833931
191.0737	94.367599
192.083511	134.00824
194.065811	50.458797
202.065384	105.272461
203.073151	133.665588
207.080322	49.078732
208.088913	476.349457
220.078323	32.586868
221.082108	124.845467
221.803696	13.946871
222.102005	64.961563
232.074005	128.237762
234.090195	22.454451
236.083954	56.241959
248.070999	47.073986
249.080795	81.599731
262.0867	621.487
263.094604	2401.35791
264.111542	70.663063
276.092255	14.953024
278.104462	645.350708
278.117401	57.50729
291.095398	83.616081
291.113037	12809.416992
291.134125	25.225544
292.125336	124.189972
292.131317	22.554335
292.187897	15.709745
292.766327	40.536007
304.121124	750.000061
319.144318	21870.677734
319.166412	85.155991
319.844208	15.609025
320.996185	11.52382
321.499481	16.12504
364.204529	76.523773
365.207794	62.483852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213682
PEPMASS=408.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=94936-90-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O
INCHI=InChI=1S/C24H29N3O3/c1-8-27-19(18-9-10-20(29-6)21(13-18)30-7)14-22(26(5)24(27)28)25-23-16(3)11-15(2)12-17(23)4/h9-14H,8H2,1-7H3
INCHIAUX=OYGHXRNCHYRYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213682
SCANS=2199
91.05439	150.197311
103.052277	34.429878
106.066109	42.699966
116.050041	89.851875
117.071335	124.639633
118.079002	154.569473
120.045784	98.449638
130.065704	51.068096
131.072632	34.150753
132.094971	60.617599
133.09996	55.928005
134.060822	41.395309
134.096222	290.66449
144.044113	41.568798
144.080399	114.527306
145.087769	170.735718
148.038818	48.872009
148.053284	73.917465
158.095016	87.107452
160.111221	45.126266
163.072449	45.979088
164.069916	162.732056
173.07045	279.46875
174.115768	52.257729
186.056229	16.647827
192.097305	11.984017
319.168396	72.478928
322.157349	36.800785
322.16745	60.606964
335.16275	273.741333
336.171265	381.02832
348.204132	84.44632
350.184235	64.291428
351.201782	50.112549
363.195862	412.801086
364.165344	3038.981689
365.19577	26.516182
365.212952	18.843557
366.183075	54.244556
366.191284	59.642105
376.202148	28.822824
380.197388	11949.368164
380.22052	80.568863
380.263062	27.476812
380.291138	17.009089
381.222809	29.821043
392.197296	2726.627686
408.228577	16955.410156
408.262543	54.412312
409.534973	14.385788
409.933411	12.612812
410.488586	11.988437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213683
PEPMASS=442.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brivanib alaninate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1
INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3
INCHIAUX=LTEJRLHKIYCEOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213683
SCANS=2200
59.050003	1717.54248
87.044472	4593.401367
148.054489	927.753357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213684
PEPMASS=541.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pilaralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1
INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213684
SCANS=2201
39.025051	30.148951
41.042057	63.667023
42.036392	45.971035
58.059689	17.230171
58.06649	6366.253418
58.073612	58.044468
58.076275	11.495003
58.571712	11.145702
58.652973	17.812183
59.062725	51.18182
65.040108	16.644949
92.049751	78.454353
149.107391	48.333176
221.080811	32.242405
234.091156	41.923077
249.077118	98.847588
250.084595	60.448341
264.08432	21.32695
264.100739	1661.31958
265.108643	5082.648926
265.118164	48.918262
265.122955	44.012108
265.1297	19.553568
265.136932	19.935843
266.104095	22.725391
299.068298	31.421497
300.077606	839.831909
301.067963	39.942844
302.074646	454.629486
302.081055	16.477472
392.128937	103.039284
456.089142	1388.887939
456.108398	39.524544
456.122772	15.635032
458.102661	12.49709
484.086884	22.714525
485.088928	39.699844
496.11911	47.584049
496.123932	54.807873
526.107056	28.984716
541.13623	24.207987
541.142456	62.537834
543.129211	15.375469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213685
PEPMASS=535.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daglutril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
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INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213685
SCANS=2202
67.056473	331.674622
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131.072983	870.367371
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141.068863	276.095306
143.085632	1214.214233
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227.142532	7344.024414
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245.092072	106.028885
255.139664	110.926819
273.186127	895.369812
415.238983	1217.647339
443.234009	567.278137
461.241943	875.374817
471.227295	481.915985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213686
PEPMASS=557.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daglutril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
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INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213686
SCANS=2203
91.049934	39.747864
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322.176605	297.414703
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513.268494	82.570992
557.263062	9937.407227
557.288452	55.53764
559.518433	29.982796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213687
PEPMASS=544.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CO 177843 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1
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INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213687
SCANS=2204
46.066982	103.966301
59.062641	150.911118
544.302185	1081.772339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213688
PEPMASS=522.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CO 177843 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1
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INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213688
SCANS=2205
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505.196716	30.678263
522.320923	5110.206055
522.356201	80.177048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213689
PEPMASS=465.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KBTDCXSSQDGWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213689
SCANS=2206
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213690
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COLLISION_ENERGY=N/A
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016213690
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213691
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GHVIMBCFLRTFHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213691
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213692
PEPMASS=387.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE [M+H]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213693
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016213693
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365.175354	36.326336
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467.290527	17863.091797
467.314697	202.467239
467.353699	50.383728
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213694
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213694
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016213695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213695
SCANS=2212
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213696
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016213696
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016213698
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234.069138	36462.59375
234.087479	292.357605
234.831116	16.34301
234.885574	17.788223
235.238586	13.213764
235.38443	24.270845
235.671432	27.266171
236.065002	445.535858
266.095612	769.864441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213699
PEPMASS=376.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tiagabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=CCCN2CCCC(C(=O)O)C2)c2c(C)ccs2)scc1
INCHI=InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)
INCHIAUX=PBJUNZJWGZTSKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213699
SCANS=2216
43.018425	179.070282
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55.054298	74.780685
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58.99506	521.629211
67.041779	151.859222
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84.081123	136.258896
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103.054588	360.69046
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111.02594	19668.855469
111.036858	74.959915
111.04277	11.105483
111.054787	25.282558
111.576401	10.86578
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136.112946	28.341803
136.844803	13.708297
137.042191	1691.651367
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140.981812	48.909615
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154.085358	246.751083
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161.044739	102.818535
163.057266	271.432312
165.069824	183.063217
166.086624	1004.005188
166.094971	27.366491
168.102097	1907.925537
171.026245	82.4944
172.033295	163.204224
178.078033	47.604244
179.087494	55.91996
180.09259	263.238037
184.03299	414.905609
187.057922	359.667938
189.072388	218.302002
198.049683	649.52948
199.057022	954.680969
201.073059	336.980164
203.094711	59.11953
204.006409	143.084991
207.028336	161.288147
212.066299	86.717628
213.073273	1503.673706
214.081207	1659.737305
215.087723	45.413029
217.010742	138.567062
218.022995	51.621307
219.030136	331.969025
221.04425	121.37941
231.031448	117.372177
232.037933	497.146912
232.118378	84.254707
245.047638	156.390121
247.061157	9485.145508
247.081024	31.822599
248.710922	23.831076
249.053146	64.775246
260.110352	66.58477
264.101349	46.372791
278.120514	5240.622559
278.1409	25.777584
376.139954	1483.200317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213700
PEPMASS=326.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Motrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCN1C(=O)CN=C(c2ccccc2)c2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C17H15N3O4/c1-24-11-19-15-8-7-13(20(22)23)9-14(15)17(18-10-16(19)21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
INCHIAUX=CWCAUFWLFIUQHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213700
SCANS=2217
45.033802	1189.927612
89.038803	120.324356
91.054283	482.516968
116.051727	33.632759
117.058449	81.339188
118.066048	200.452148
143.059784	41.045311
153.07016	55.559116
164.064148	56.984066
165.069672	93.612732
180.080597	116.023422
192.080246	92.167435
193.088898	113.462547
203.073029	125.991501
208.090912	78.914772
208.101013	134.692245
209.080658	65.934189
218.086456	136.595184
219.087662	85.377327
220.098984	1107.521484
236.093109	373.707214
238.07457	135.590714
249.064545	205.537567
249.103485	164.457672
250.110779	2144.677979
265.087555	27.32192
266.091217	1605.001343
282.086914	2408.428467
283.079956	77.182556
283.093872	201.177078
296.102905	1558.155396
326.116821	165.244431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213701
PEPMASS=350.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cetiedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCCC1)C(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
INCHIAUX=MMNICIJVQJJHHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213701
SCANS=2218
39.022713	109.698074
41.038872	71.59227
44.049908	702.063232
44.979935	149.806274
45.033421	124.506523
53.038475	386.011261
55.054287	5094.06543
55.063095	43.995953
56.049385	331.401062
58.065243	873.634521
67.053886	152.959091
68.980339	79.91304
70.064163	47.277622
72.08078	1449.47168
73.028366	433.029144
74.059624	45.504421
79.021362	36.827721
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81.069656	1039.661743
83.085297	1344.466064
91.054649	53.82391
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179.08905	5456.376953
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251.095932	46.407684
251.109924	5774.150879
251.12587	15.791458
251.13269	71.18512
252.649796	11.507266
253.10318	96.109367
350.215149	4830.517578
350.229492	16.806993
351.204895	52.84042
351.223663	56.992393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213702
PEPMASS=409.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-332235 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2c(Cl)c(Cl)ccc2)c1O
INCHI=InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)
INCHIAUX=WTLRWOHEKQGKDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213702
SCANS=2219
79.040939	252.340332
106.02858	1801.555054
114.010643	5574.897461
116.007568	1013.436951
123.996262	543.361694
126.010986	1061.853027
132.960388	325.56192
139.989609	799.712769
142.0056	9536.483398
144.001999	1161.460083
159.97197	961.772095
161.987595	1828.68457
163.983978	658.535278
167.984985	95.037796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213703
PEPMASS=465.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LM-1484 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccccc4)cc3)cccc12
INCHI=InChI=1S/C28H24N4O3/c33-25-19-26(28-29-31-32-30-28)35-27-22(10-6-11-24(25)27)15-12-21-13-16-23(17-14-21)34-18-5-4-9-20-7-2-1-3-8-20/h1-3,6-8,10-17,19H,4-5,9,18H2,(H,29,30,31,32)
INCHIAUX=KBTDCXSSQDGWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213703
SCANS=2220
55.019493	133.784058
55.054245	194.864334
56.837009	46.740757
65.038551	259.83139
91.053871	14703.470703
105.069748	351.996552
121.029503	264.285706
127.052132	111.087753
129.071182	105.870087
148.0466	99.04158
152.05896	50.912819
155.049438	139.127029
178.074692	204.176666
181.062698	100.869514
183.044785	281.072906
193.099731	130.742477
202.077805	546.724365
206.071533	180.692856
209.06105	98.262695
221.094955	482.396637
231.08046	956.11731
237.05452	71.217667
248.08374	70.912247
249.09021	1139.067505
260.081787	173.828506
277.084778	307.420074
437.185944	588.437256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213705
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglufanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213705
SCANS=2222
30.250465	55.0
39.023262	132.0
39.026203	110.0
41.039146	336.0
43.017597	101.0
56.049767	1109.0
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84.043861	5620.562012
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102.054306	487.560669
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139.051575	289.0
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187.404877	11.0
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199.068787	74.0
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224.120132	66.0
225.101395	367.41217
246.111145	71.0
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252.127411	53.0
253.097763	246.111115
257.674011	20.0
270.124359	831.0
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270.754242	14.0
271.183411	74.0
284.2854	12.0
321.654633	11.0
446.036407	11.0
620.886414	11.0
621.685059	11.0
803.327271	11.0
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901.602539	11.0
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1000.076294	11.0
1156.702515	11.0
1172.051514	11.0
1258.457397	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213706
PEPMASS=338.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213706
SCANS=2223
39.022453	135.038391
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44.049168	105.815224
53.038372	430.064941
55.017582	2467.058105
55.054264	18620.707031
55.06287	230.055893
55.270103	16.085629
56.013309	995.444092
56.048981	583.619385
65.037567	96.481255
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68.049797	217.883194
69.033134	1295.077637
69.069695	3054.665771
70.064972	2365.750244
74.023842	986.755371
76.039139	1726.107178
76.044533	91.741478
76.075714	380.53714
82.066864	334.611542
83.049347	2205.17627
84.080437	1738.268799
87.025284	143.231674
94.039047	94.788734
94.065666	298.779175
95.04866	329.154236
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101.059586	95.028976
102.054604	887.344055
104.070183	8403.043945
104.935165	39.973831
112.065544	94.325233
112.075424	23355.408203
112.084869	136.668961
113.070358	46.954891
119.034538	1959.517212
121.050659	1049.340332
126.012917	470.545624
135.997528	71.381012
138.010971	154.946365
140.070511	538.957031
142.08844	88.811989
147.066422	178.04039
153.023102	5854.729492
158.058044	113.602264
158.081512	3074.287598
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161.079712	135.216675
165.021805	467.101715
173.082596	483.770844
186.112625	19173.494141
191.037857	228.336014
207.069122	1397.551392
235.064331	1017.473267
235.074463	179.332031
237.725159	10.34298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213707
PEPMASS=360.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1
INCHI=InChI=1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)
INCHIAUX=GOZRRIWDZQPGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213707
SCANS=2224
32.127312	11.0
156.466629	11.0
427.031067	11.0
599.471558	11.0
809.285522	20.0
829.552551	11.0
1005.885986	11.0
1045.114746	11.0
1064.661987	11.0
1127.489136	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213708
PEPMASS=403.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTS-79018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCC(CNCC2COc3c(cc(Cl)cc3)O2)CC1
INCHI=InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3
INCHIAUX=QHLRKDSRGUZHSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213708
SCANS=2225
41.039616	116.43129
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55.053753	49.824047
59.04974	41.705414
69.057281	78.127151
69.069153	419.919037
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104.049789	45.648293
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106.064796	324.480042
107.04895	547.407043
109.064896	42.429115
110.096184	76.573288
118.064346	135.734512
120.044365	371.329742
121.052055	740.787842
123.066292	37.907063
130.065735	175.344269
132.046707	54.058708
133.051987	2217.375
133.062881	71.110046
134.059875	2327.122559
136.07547	1360.294067
137.060196	25.789602
138.126465	89.470978
143.071793	69.092354
147.068359	73.653519
147.080902	32.177895
148.073685	335.602814
149.097076	31.651527
150.091461	682.193298
158.094437	155.227509
159.065933	65.330276
160.075943	1460.382812
160.095169	75.988747
162.090515	388.847351
172.112976	85.695488
174.090775	979.813965
174.097626	143.891541
175.098663	2212.061768
175.107956	80.157852
175.112793	18.297726
188.105148	198.725464
189.114807	402.547699
202.122498	311.848663
204.138214	25692.779297
204.147186	73.607239
204.156311	102.719666
206.288879	26.371159
212.050247	70.711571
280.114227	101.584335
403.177673	124.156532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213709
PEPMASS=377.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mirfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccco1)N(c1nccnc1)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
INCHIAUX=BJZZDOLVVLWFHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213709
SCANS=2226
39.023674	191.642059
42.034069	88.121513
51.022953	283.611755
53.037918	183.235062
55.054165	1937.449341
56.049721	509.42215
67.054222	111.616585
69.033516	65.880241
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70.073814	111.478394
77.038414	3615.050293
79.029526	726.088684
79.053871	6644.017578
84.080673	2523.972412
91.054283	700.002563
92.056	92.502075
95.01268	9452.854492
96.051224	132.726044
96.081619	176.578613
97.038414	115.083801
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103.054329	5003.483398
104.911369	108.588081
104.956421	93.883278
105.046951	96.160095
105.054451	33.109447
105.07	149754.40625
105.081879	5787.509277
105.156998	43.231285
105.233688	28.254171
105.367287	469.951324
105.373901	471.509155
105.555099	24.676586
105.6436	15.202687
105.804489	40.139923
105.813744	28.58036
105.84568	20.502611
105.857269	34.635696
105.868942	55.985542
105.889923	37.934612
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106.158043	18.922253
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106.2453	16.544659
106.342796	35.180161
106.401115	22.293085
106.460381	27.606983
106.591423	46.269058
106.633255	35.784744
107.427811	20.623846
115.052711	148.451523
117.056847	220.855286
117.064613	122.716217
117.070541	378.792419
118.053749	55.492981
119.086411	360.180023
120.080643	1357.200684
122.034447	337.121094
122.047043	32.61607
129.068146	289.271667
130.065811	193.503128
131.074417	147.301117
132.080719	617.720276
134.096024	1051.221436
144.052826	95.800987
144.077469	80.345909
146.096756	2248.249268
148.086044	143.289886
160.111572	125.917931
160.119675	90.27874
172.050705	483.80484
184.112991	82.114708
186.122314	104.444359
186.128021	842.445618
188.127533	88.265007
188.14325	48628.863281
188.160294	245.770355
188.54184	31.94367
189.095856	20.087984
189.115021	31.771196
189.16777	27.100439
189.349274	12.660899
189.462936	11.963861
189.566208	29.210686
189.622589	16.499723
189.641602	23.003397
190.060532	135.995026
200.079193	22.006918
228.075806	56.091099
377.196106	1102.478394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213710
PEPMASS=429.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376640-41-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CC(=O)N3CCN(C)CC3)cs2)cccc1Cl
INCHI=InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)
INCHIAUX=YDPRNGAPPNPYQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213710
SCANS=2227
42.033894	1312.410278
44.049713	55.569553
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56.050564	390.931763
58.065033	2911.094727
67.041359	62.6521
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70.075539	136.559525
70.996284	35.485966
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81.056984	143.021912
82.065041	8743.279297
82.075981	62.088554
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84.986084	40.448101
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98.08345	1777.673462
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100.099411	174.326691
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102.103661	183.522919
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111.054512	67.948944
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141.022629	44.768192
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143.025223	186.960251
150.063736	84.799538
151.034515	64.846245
153.020782	401.146088
155.020325	102.728722
155.05159	433.086243
158.0383	989.956848
166.018219	80.639931
170.038391	291.903809
170.963654	97.821503
172.983597	195.28511
174.977737	63.645451
183.046036	4637.008301
183.347397	12.365653
188.976761	407.634308
197.060425	992.216858
209.062378	157.362686
222.093002	84.504341
240.103577	870.836975
256.094635	78.267136
300.983734	534.84314
300.994415	44.309277
302.985992	160.369583
328.980927	5049.754883
329.981232	398.4729
330.977448	982.718506
372.026184	284.064789
374.018311	129.167847
386.038483	390.973175
388.031982	94.607941
398.039307	217.718552
400.036652	114.786896
429.080963	3576.459961
431.075439	984.573853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213711
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etilefrine pivalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)c1cc(OC(=O)C(C)(C)C)ccc1
INCHI=InChI=1S/C15H23NO3/c1-5-16-10-13(17)11-7-6-8-12(9-11)19-14(18)15(2,3)4/h6-9,13,16-17H,5,10H2,1-4H3
INCHIAUX=DRMHNJGOEAYOIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213711
SCANS=2228
37.008057	129.883179
39.023315	930.265503
41.038631	2436.528076
41.046429	105.071915
46.065514	137.57019
55.053841	155.916901
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57.062725	39.317619
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103.05439	489.195892
105.05883	53.135609
106.06459	399.597473
107.049522	833.742432
107.060318	12.377492
107.084656	73.242981
108.084076	73.032951
109.064583	2496.924561
117.057518	414.770691
118.038483	29.471552
118.049866	47.390759
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119.048531	1461.755981
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121.064667	910.97937
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134.059708	1768.245728
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135.081741	85.019051
136.066849	65.657272
147.079559	61.178707
164.107132	15740.94043
164.12175	153.218628
220.133789	58.86607
248.164627	10934.59668
248.177811	195.537735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213712
PEPMASS=389.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ilomastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C
INCHI=InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)
INCHIAUX=NITYDPDXAAFEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213712
SCANS=2229
41.038353	271.043854
42.033756	150.596069
55.017799	822.256042
55.026798	42.812782
55.054356	1555.988525
58.0285	2786.379395
68.049141	316.698914
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269.164368	269.153473
279.148346	1771.191895
297.15918	8316.74707
298.334717	21.01475
308.1492	87.403931
325.152771	133.88295
356.195953	203.330582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213713
PEPMASS=362.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213713
SCANS=2230
20.471432	14.772791
42.034237	171.888977
44.035732	12.466795
44.049683	4553.300293
55.053818	239.995331
73.064552	786.753723
105.068329	84.623688
117.070137	309.184296
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131.072235	891.654724
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146.096313	36966.335938
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172.09523	61.259243
174.091293	80.191772
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191.117737	2432.419434
191.126205	32.385525
192.116928	88.498154
214.08638	74.298882
227.118561	58.926926
245.127502	158.373291
262.155212	92.370682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213714
PEPMASS=384.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213714
SCANS=2231
146.096237	606.227844
155.066101	30.142164
213.100601	151.645599
284.136322	764.996521
294.119446	87.034248
310.115356	30.380209
338.183319	37.259129
384.188538	4914.688965
384.221008	55.851017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213715
PEPMASS=400.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semagacestat [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21
INCHI=InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)
INCHIAUX=PKXWXXPNHIWQHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213715
SCANS=2232
25.289473	11.0
38.963375	335.0
38.965397	81.0
61.982498	11.0
131.205093	11.0
213.482956	11.0
326.665375	11.0
400.159302	60.0
413.585052	11.0
456.217438	11.0
591.530212	11.0
624.60199	20.0
633.377991	11.0
656.5755	11.0
1030.926025	11.0
1065.420532	11.0
1089.112183	11.0
1293.170654	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213716
PEPMASS=310.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213716
SCANS=2233
21.554438	36.318222
27.607914	17.456217
38.01627	45.218819
39.023304	176.554382
41.038391	279.113617
42.034134	371.497498
43.018242	401.700806
43.054825	174.8647
44.04953	3529.928223
44.054348	49.117615
51.023117	56.638622
53.038383	111.760086
54.033543	96.155334
55.018974	141.641663
55.054214	2016.484497
55.060127	35.175705
56.04932	1603.466553
57.033134	1399.690063
57.042557	27.821701
57.06992	49.969231
58.0284	159.581543
58.065128	38.049648
60.04393	165.518661
65.036583	47.059483
67.041786	66.01236
67.05397	867.468506
68.0495	382.31485
69.069794	1492.699463
70.064949	215.793152
71.04911	231.270706
71.086494	145.157242
71.725815	16.198721
72.044395	94.756104
74.060471	121.24189
77.038506	473.489044
79.054077	2993.565186
79.064842	52.635078
81.069862	5981.144043
81.076286	63.834698
81.08371	83.213783
82.065025	2118.916016
83.085602	170.729202
84.033234	12.545203
84.065018	45.547642
84.080635	10622.463867
84.087334	56.414074
84.092293	37.571087
86.059517	48.335224
86.096504	101.802994
91.054749	178.049728
93.069702	348.461243
95.050308	92.024071
95.072655	209.798431
97.064705	1294.108154
97.089355	35.732868
98.09623	354.871429
99.080254	331.980591
100.076012	69.280243
100.113983	184.114044
105.033066	254.981445
105.043739	59.602497
108.080894	187.955124
110.096085	4521.058594
110.108627	117.256447
110.121254	24.55629
128.016876	66.496445
128.087997	67.701324
128.106964	30183.611328
128.121262	162.441605
128.133469	22.163406
128.217514	22.784735
128.711243	14.824515
128.750092	16.220011
128.815292	10.299823
128.86084	25.518557
129.06459	12.146978
129.103531	56.901974
129.400497	23.174593
152.062088	789.354187
165.069946	580.062378
166.078888	222.09462
167.085358	2640.740967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213717
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(E)-2-(3-(Dimethylamino)propyl)-6-(4-methoxystyryl)phthalazin-1(2H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=Cc2cc3c(cc2)c(=O)n(CCCN(C)C)nc3)cc1
INCHI=InChI=1S/C22H25N3O2/c1-24(2)13-4-14-25-22(26)21-12-9-18(15-19(21)16-23-25)6-5-17-7-10-20(27-3)11-8-17/h5-12,15-16H,4,13-14H2,1-3H3
INCHIAUX=HDFMVHGMQMBXPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213717
SCANS=2234
44.051075	47.389187
45.035206	26.685419
55.017761	48.842049
56.048389	35.151306
58.065414	276.432922
84.081703	85.765594
86.096344	399.272308
103.054832	41.111313
107.048805	56.992157
116.050415	69.758614
119.922211	29.536345
121.064339	133.134277
128.049011	105.521973
145.063843	49.995121
153.062134	39.144814
156.042557	26.538164
159.055222	25.84269
165.070114	418.469788
176.060471	27.730749
177.070892	257.942719
181.065094	57.148102
190.064468	26.020586
191.068314	26.4205
191.076355	90.320168
192.078156	178.394669
193.063736	91.857124
194.074371	87.821922
202.063583	134.715088
203.072784	88.32856
204.082672	141.44426
205.065506	99.654816
207.078476	52.135315
208.088028	959.102112
219.065979	152.425674
221.054169	43.048592
221.097244	60.34985
222.10112	59.909847
232.07692	203.545151
233.08168	213.644089
236.08107	99.282906
248.069931	129.103836
248.096115	33.386959
249.079254	125.624855
250.080521	87.302368
261.102203	91.000694
262.085297	968.664246
263.080261	55.229446
263.093445	3057.877197
263.116425	73.151833
276.088806	183.393555
276.218994	40.534023
278.105896	779.947571
278.118866	20.758696
290.111481	91.37706
290.117706	109.739853
291.112732	18433.015625
291.128845	62.449173
291.140137	10.38115
292.154724	29.857763
293.977631	25.040663
304.111298	61.916065
304.120636	819.882446
305.117706	115.391472
317.156799	50.089218
319.126495	46.377396
319.14389	27676.867188
319.164764	189.581284
319.611633	19.454462
319.674652	19.572344
320.093201	39.83522
320.134247	72.007378
320.408447	10.222589
320.515259	13.280198
320.86795	14.153171
320.978943	11.86657
321.988647	11.466894
364.201355	32.697556
364.213318	37.15427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213718
PEPMASS=442.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brivanib alaninate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(ccc(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)c2F)[nH]1
INCHI=InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3
INCHIAUX=LTEJRLHKIYCEOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213718
SCANS=2235
59.049049	1374.239136
59.053562	35.198677
87.04348	3149.036621
130.085587	158.117081
148.054535	681.903442
149.063675	1220.634399
164.044357	63.82262
313.108795	1590.056274
314.392853	41.784367
315.11731	82.629662
325.143494	164.162262
353.139496	393.041656
371.154724	269.403625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213719
PEPMASS=408.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=94936-90-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(-c2cc(OC)c(OC)cc2)cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O
INCHI=InChI=1S/C24H29N3O3/c1-8-27-19(18-9-10-20(29-6)21(13-18)30-7)14-22(26(5)24(27)28)25-23-16(3)11-15(2)12-17(23)4/h9-14H,8H2,1-7H3
INCHIAUX=OYGHXRNCHYRYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213719
SCANS=2236
65.038834	45.018551
77.038399	166.412033
81.044418	130.78035
91.053902	354.684265
104.048752	82.546959
104.061211	122.09594
115.054169	49.633804
117.070213	132.360672
119.083862	311.160492
120.045197	98.875786
122.060844	48.793041
130.064911	144.401917
133.099457	162.30304
134.060562	101.407982
134.096786	303.046936
145.087234	138.478699
148.038773	157.222687
148.048935	101.393646
158.097244	195.236923
159.104614	89.538841
160.107727	112.705849
160.113113	37.139191
163.074539	115.571693
164.069107	210.855072
166.085342	50.8941
173.070801	262.292389
173.110947	39.137043
175.123779	177.20816
192.101227	59.65382
201.0672	74.063553
248.111084	29.179193
307.166687	40.848412
319.16684	50.554146
335.163727	346.782288
336.169464	756.768799
336.177734	77.490089
347.203796	89.960793
350.187286	51.970146
350.194244	82.013489
351.212097	37.503647
363.193756	472.134247
364.16507	4075.807129
364.200836	591.257568
366.179047	152.376678
376.196777	79.865112
380.17041	98.686157
380.19635	20215.912109
380.223083	70.998222
381.274445	39.597569
382.217987	74.710861
383.373383	31.595238
391.485931	16.611368
392.196198	3991.585938
394.823578	20.314758
407.892242	18.595249
407.970917	20.778116
408.064758	48.009666
408.084076	13.735945
408.227417	25393.476562
408.247894	75.158356
408.255035	41.138771
409.25293	83.500725
409.276245	23.688663
409.352509	12.196778
410.255981	97.328232
696.971802	15.980655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213720
PEPMASS=541.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pilaralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c(Cl)cc1
INCHI=InChI=1S/C25H25ClN6O4S/c1-25(2,27)24(33)28-15-7-6-8-17(13-15)37(34,35)32-23-22(29-19-9-4-5-10-20(19)30-23)31-21-14-16(36-3)11-12-18(21)26/h4-14H,27H2,1-3H3,(H,28,33)(H,29,31)(H,30,32)
INCHIAUX=QINPEPAQOBZPOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213720
SCANS=2237
32.21283	11.517578
35.686058	25.650898
38.406067	12.857965
39.022701	49.074505
41.038895	71.85157
42.033726	111.673225
43.042095	198.572067
58.054771	42.108784
58.065033	13512.249023
58.07336	210.335846
58.533566	12.030418
59.063358	96.857887
92.04953	117.942947
133.065689	18.780912
133.07663	24.650379
137.135483	12.824548
144.055267	14.755234
161.070541	55.16906
176.094131	16.075436
208.036407	15.979432
221.083481	63.393578
222.087677	59.689438
234.086502	19.895035
234.090652	31.075733
236.100632	26.712168
249.078476	240.63028
250.075745	18.563936
250.086258	102.214653
263.093292	85.706459
264.100769	4136.306152
264.11264	30.917326
264.126007	20.144466
265.087646	21.808908
265.096893	168.376846
265.108398	10700.480469
265.116943	95.502106
265.122437	28.3829
265.128235	18.500902
265.134338	15.059522
265.138489	22.08614
265.466919	13.562086
265.576965	13.251344
265.99295	12.483533
266.118988	16.222601
267.107483	11.261876
267.120697	27.219852
299.06958	95.608185
300.06897	37.188271
300.077393	2180.50415
300.092133	22.315735
300.100861	14.284948
301.068268	36.369606
301.074402	16.305471
301.089325	30.267675
302.067993	70.554993
302.081604	16.623798
375.097046	10.411745
392.127686	100.440544
392.143036	17.311728
432.162323	25.711073
433.164368	13.373471
456.089325	3450.86792
456.107697	47.25317
458.022552	11.191668
458.06662	28.115435
458.095886	21.965899
460.077179	36.744774
484.085754	29.955378
486.080261	24.967976
496.120331	107.93
496.125732	12.465236
498.105347	24.545679
524.118713	52.036777
526.116333	18.237638
541.14386	216.802704
543.155823	19.02483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213721
PEPMASS=535.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daglutril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
INCHI=InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)
INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213721
SCANS=2238
55.054298	165.47467
67.054367	776.107422
69.070526	334.691376
79.054169	852.780518
81.069817	3412.095459
83.086121	308.84848
91.054115	3854.009521
93.069435	487.891235
95.085388	6970.483887
105.070229	694.629456
115.054016	280.696716
117.069618	15628.389648
117.08223	187.056274
118.064888	513.879822
121.101517	892.955933
123.079483	950.757324
128.063477	92.72702
129.07016	1137.721191
130.058792	88.673546
131.072678	1247.375732
131.08493	2537.639893
131.097916	160.563797
135.080688	204.0
143.085983	1250.491211
144.080917	3234.494141
144.913437	24.744843
145.06456	540.472351
159.08223	227.576004
162.091064	396.893555
164.071518	204.932007
172.076843	151.142593
181.104675	122.266876
183.116943	61.0
190.086319	6592.362305
199.149673	1056.310791
209.129395	312.958405
217.096008	93.744843
227.142822	7216.676758
228.033112	17.691368
235.107727	1526.635254
255.13765	193.035645
273.183868	1169.520996
387.241821	85.810036
415.23584	735.371521
443.234314	509.4953
461.24411	881.33667
471.227234	325.379303
489.239349	491.363647
1129.620728	10.427299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213722
PEPMASS=557.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daglutril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)CC1(C(=O)NC2CCc3ccccc3N(CC(=O)O)C2=O)CCCC1
INCHI=InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)
INCHIAUX=XMQODGUTLZXUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213722
SCANS=2239
95.084961	208.638229
117.069313	186.500275
341.169678	163.521515
529.231445	237.97876
557.24292	156.712296
557.262451	10436.167969
559.922668	43.09584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213723
PEPMASS=522.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CO 177843 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(O)CCC2(C)C(CCC3C2CCC2(C)C(C(=O)COc4ccc5c(c4)ccc[n+]5[O-])CCC32)C1
INCHI=InChI=1S/C32H43NO5/c1-30-14-15-32(35,20-37-3)18-22(30)6-8-24-25-9-10-27(31(25,2)13-12-26(24)30)29(34)19-38-23-7-11-28-21(17-23)5-4-16-33(28)36/h4-5,7,11,16-17,22,24-27,35H,6,8-10,12-15,18-20H2,1-3H3
INCHIAUX=URXMRSFPBTZPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213723
SCANS=2240
43.017941	223.173096
45.033531	182.361465
53.03788	134.26413
55.018177	73.441124
55.05418	533.326477
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67.054131	907.449646
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79.054222	2126.928955
81.070381	2121.776367
83.049828	103.534462
83.086563	100.89077
91.054138	1283.358032
93.069809	2469.738525
93.075974	42.497276
95.085815	5885.401367
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105.06971	1390.394043
106.064911	83.325813
107.085693	2347.193848
107.099815	17.144066
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109.101257	658.855164
111.080002	94.124687
116.049644	198.067688
117.054695	187.173935
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119.061043	63.361843
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121.065681	59.953728
121.101227	1750.780029
123.116592	222.85408
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143.08522	129.353134
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145.100525	455.368225
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147.115997	569.357849
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155.085022	109.601486
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157.100235	54.813824
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159.116516	751.13916
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162.055038	11582.425781
162.069138	61.566811
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169.101593	125.929771
171.116913	242.360031
173.132385	419.463684
174.055298	1208.107544
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176.06955	159.231415
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184.119736	42.603859
187.147141	235.695312
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201.165726	79.522095
202.045639	29.219492
204.065384	201.503784
214.086319	92.368561
230.080658	99.00499
244.093124	82.77951
269.22525	419.224762
295.151733	101.670479
298.142059	312.142944
310.141968	123.402992
324.158264	161.418045
336.161316	54.289936
338.174866	105.163956
350.177429	101.993065
352.190704	277.337494
364.193939	203.158157
366.205658	468.027893
376.187042	157.513809
378.204742	2283.346924
390.20694	145.697815
392.221252	289.819794
404.220947	275.088287
418.229401	51.717865
419.240997	84.954224
454.27417	476.974121
460.284332	266.470642
472.284302	10500.259766
472.502899	11.067693
504.310638	43349.273438
504.337982	576.044922
504.976379	71.227577
505.281708	181.750046
505.358826	33.799793
505.828247	22.776773
506.59375	14.84382
506.609222	18.254961
506.87439	12.531507
522.321228	6344.410645
522.350037	95.469994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213724
PEPMASS=541.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3
INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213724
SCANS=2241
41.038834	468.269775
43.054562	1536.600952
45.033504	1026.051147
55.054047	233.737564
67.053581	127.087471
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77.03746	190.226944
81.070786	81.801811
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85.067253	56.847881
89.059448	1079.460449
89.066582	87.658264
91.054138	178.635025
93.06945	224.633713
95.085503	1298.631592
97.101891	53.728352
99.04483	62.485767
105.06942	302.820709
107.086357	98.762199
109.065453	135.909836
111.041954	81.498795
117.068535	152.293869
119.084526	234.428711
121.064957	1196.921631
133.085083	171.382233
135.080063	606.624207
137.061264	61.666115
143.083908	118.859398
145.066223	196.23111
147.080414	1932.44812
147.092987	161.5383
149.059494	147.838333
159.081299	301.015472
161.097015	206.478882
171.080475	599.779785
173.096359	952.731384
177.111618	38.65234
185.095444	143.262741
199.1138	106.197021
211.112259	326.729736
222.101898	93.807297
225.127167	1178.296997
237.12709	286.863098
239.143982	135.000107
248.121719	63.633598
251.144821	92.58252
261.12915	89.893524
263.145111	225.773697
265.158478	282.980042
272.121796	168.635849
277.153503	274.441406
277.160034	506.601715
279.141388	116.226204
281.154175	299.001709
287.143921	389.143158
290.130432	77.115669
295.169098	313.695496
305.154633	502.679321
323.165222	617.797119
323.173828	65.876442
523.306885	250.837006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213725
PEPMASS=379.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Venritidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1
INCHI=InChI=1S/C18H26N4O3S/c1-19-16(9-22(23)24)20-4-5-26-10-13-3-2-12(25-13)8-21-18-11-6-14-15(7-11)17(14)18/h2-3,9,11,14-15,17-21H,4-8,10H2,1H3
INCHIAUX=NIEBFIZWKXFMDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213725
SCANS=2242
42.034241	310.288177
43.017849	69.652527
44.050377	82.361214
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55.041313	641.503723
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88.020805	466.676788
88.03244	41.88586
90.036377	184.172272
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102.036987	9671.24707
104.03302	142.715393
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125.020752	44.75428
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129.048615	411.302948
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130.062912	142.927353
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132.044403	267.807648
132.052994	100.399162
132.081741	71.960869
133.05191	551.533508
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135.025574	285.299011
135.034195	47.50515
135.067703	92.652061
135.092163	1570.653564
136.074982	505.332703
138.01358	45.614159
138.109955	77.410286
144.076538	257.741547
147.068542	273.771149
148.076019	1851.13208
148.100571	151.063644
149.070145	549.488281
151.024109	132.090302
152.05397	71.428894
153.036713	651.110107
153.047989	48.814011
154.056732	130.331238
159.048279	85.472099
163.086319	496.612823
165.10202	2033.098511
165.119751	48.232933
167.065338	425.191071
170.063324	493.726318
174.126282	90.021233
176.048828	7504.147949
176.065552	76.637039
177.1017	913.625977
178.032715	129.232376
178.042358	205.361923
178.109375	91.130203
178.114716	85.171333
180.042358	36.764061
181.077866	762.732483
191.118103	2208.686035
192.047668	386.214233
193.050522	145.96283
193.057083	621.963745
195.071167	229.568283
202.121964	428.391602
207.094467	101.062103
209.073639	124.590019
223.089111	235.703674
224.097763	2453.604492
270.090302	212.505402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213726
PEPMASS=286.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213726
SCANS=2243
27.432541	11.0
54.913437	11.0
55.018234	114.0
66.07653	11.0
72.078468	109.0
72.089142	26.0
77.038437	557.0
78.046654	790.0
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103.053162	161.0
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119.375076	120.0
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121.064774	9636.657227
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121.150833	22.0
121.720253	24.0
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196.129776	11.0
241.134247	57.0
316.821991	11.0
326.920532	11.0
332.338379	11.0
378.541901	11.0
487.941742	11.0
562.593201	11.0
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650.511475	11.0
803.549744	11.0
849.346924	11.0
1001.875732	11.0
1171.848755	11.0
1211.141479	11.0
1224.536987	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213727
PEPMASS=388.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegoprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1
INCHI=InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)
INCHIAUX=CLIQCDHNPDMGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213727
SCANS=2244
44.049614	79.49752
56.012711	217.983337
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58.065956	66.891785
68.011917	70.7071
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222.027206	38.70747
311.122528	43.335243
323.081879	1347.148926
323.091675	55.737602
368.140442	1599.634399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213728
PEPMASS=386.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(alpha)1 adrenoceptor-MO-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O
INCHI=InChI=1S/C20H24ClN5O/c1-16-15-24(18-7-4-6-17(21)14-18)13-12-23(16)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3
INCHIAUX=ORJUEHXQOBCAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213728
SCANS=2245
44.049801	157.45575
51.023857	175.583496
56.050083	195.950394
58.065163	252.581589
65.03846	125.118057
66.034409	139.680176
70.029121	82.390465
78.033791	9534.675781
78.531441	11.887434
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84.079491	190.848999
92.035675	157.674301
93.044716	1404.60144
93.054779	81.106895
95.06134	162.608231
96.045143	1334.200806
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105.044373	1039.549561
106.064995	157.779434
107.060898	374.54541
116.049004	340.865082
118.051941	131.417587
119.059982	541.589172
119.067665	45.128651
119.073036	94.332062
120.032051	812.897156
120.055222	1194.863403
120.067719	155.938293
121.076981	670.482483
131.059906	167.326721
132.068069	322.267151
132.080704	59.344902
133.075241	2464.636719
135.043961	462.171448
146.034775	50.201736
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148.050385	27875.730469
148.06311	513.332458
148.086853	4889.969238
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154.042221	213.339935
166.040085	323.452057
176.081787	28975.560547
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194.07164	87.959526
196.066772	35.662457
208.074066	28.370007
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219.123856	270.263275
223.101868	259.506683
233.140121	110.170441
251.131195	208.998993
253.128845	96.394272
386.174286	4854.847168
386.19516	51.48798
388.679749	28.517448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213729
PEPMASS=540.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nintedanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2
INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
INCHIAUX=CPMDPSXJELVGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213729
SCANS=2246
70.06514	1348.559692
98.082436	107.82386
113.107613	587.399841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213730
PEPMASS=420.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8SBZ5D77MS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21
INCHI=InChI=1S/C25H26ClN3O/c1-17(30)29-16-19(21-4-2-3-5-25(21)29)10-13-28-11-8-18(9-12-28)23-15-27-24-14-20(26)6-7-22(23)24/h2-8,14-15,19,27H,9-13,16H2,1H3
INCHIAUX=YVIUVYJJSZFGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213730
SCANS=2247
43.017517	65.746407
44.049755	1591.731323
44.056694	67.572136
91.054474	29.021364
117.056198	89.852196
132.080933	1707.441772
143.072205	65.409622
144.080902	2305.888184
157.086441	10.18791
158.097427	234.478561
174.003006	24.040382
174.091492	3366.478271
174.10527	22.994799
186.092102	310.347809
217.133179	497.184937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213731
PEPMASS=323.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mequitazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
INCHI=InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
INCHIAUX=HOKDBMAJZXIPGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213731
SCANS=2248
32.730244	35.038208
41.039124	134.245544
42.033619	32.689907
43.041515	58.198299
44.049801	137.807678
44.979607	45.510532
53.038406	67.309601
54.034176	85.889282
55.054688	226.484512
56.049454	611.605042
56.055904	99.528183
58.064541	93.007103
65.038857	71.056946
67.040932	176.518753
67.054848	175.363541
68.049477	5427.666992
68.054779	71.533401
68.062134	161.120453
69.057846	575.64563
69.070496	145.893066
70.065125	3116.135742
70.077019	49.61776
77.03862	116.680153
79.053703	305.402039
80.049576	362.850861
81.069778	424.661926
82.065132	7565.842285
82.075363	114.112892
82.922447	25.487238
83.067528	128.534637
84.081085	389.795258
86.099197	35.99155
93.07029	111.835754
94.06498	235.386932
96.080666	4274.466797
96.088951	20.679825
96.092964	166.885864
96.563797	14.407624
98.096451	1317.263794
98.106331	68.630936
98.111397	26.859165
108.081711	43.322456
110.096329	1983.72644
112.111916	36.286102
124.111839	2532.32251
124.962547	10.967334
125.131653	64.249619
167.073502	115.152931
178.06514	51.310383
179.072693	163.58812
180.080078	1735.765015
198.036011	105.319618
199.043671	586.916321
199.046463	18.41678
212.052811	4027.763184
224.054855	83.311424
226.067795	99.960464
236.053665	353.569305
237.060974	789.509277
237.078491	17.827618
245.12236	46.209034
250.069901	262.020905
252.079498	17.440046
268.113098	17.678593
278.099213	179.942398
294.132477	128.227173
306.13089	194.342911
306.136902	104.39064
321.143829	17.15601
323.135437	100.413239
323.144135	29.519825
323.157806	7809.899414
323.177979	120.013336
325.153656	53.395649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213732
PEPMASS=371.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-75440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1
INCHI=InChI=1S/C25H26N2O/c1-2-9-22-24(28-17-8-16-26-18-19-10-4-3-5-11-19)15-14-21-20-12-6-7-13-23(20)27-25(21)22/h2-7,10-15,26-27H,1,8-9,16-18H2
INCHIAUX=UPGXTVJBIFAVHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213732
SCANS=2249
26.982286	22.960197
39.018456	57.809982
39.023205	82.733047
43.041424	34.962826
56.049606	85.700249
57.056839	51.395947
58.065132	2531.394287
58.075603	26.015173
65.038803	1156.030273
70.065468	31.688557
79.05368	170.019073
90.278542	10.685006
90.983414	39.759789
91.018959	11.301028
91.032227	31.817806
91.054085	42559.507812
91.065475	297.009674
91.331017	13.030019
91.336967	19.028427
91.343361	15.20828
91.421097	13.602225
91.60614	10.367265
91.729362	12.368432
91.742538	10.363689
91.768745	10.361071
91.786682	13.082717
91.843742	18.331589
92.074455	79.564018
92.206268	15.502484
92.913506	14.290719
105.068848	18.438292
106.065308	752.112915
117.070251	33.361362
120.081383	370.751526
129.072113	24.517328
131.084488	119.037575
146.094818	73.265846
148.112213	1695.216309
148.130295	31.120108
154.065643	75.887321
167.072006	267.981415
168.086731	20.577814
180.0802	154.176819
182.058212	17.532736
183.067535	364.826721
194.096832	64.119682
195.067261	157.677811
195.072021	72.644814
195.102554	71.417564
196.075241	370.558685
197.08194	29.772976
204.076462	37.311188
206.096558	64.743225
208.075546	449.241486
208.106827	25.399292
210.093048	17.981308
220.073837	88.910568
221.081924	41.260929
222.091415	415.674103
222.105362	20.315659
223.099655	6624.867188
225.106888	11.258348
225.124176	15.067617
234.093323	16.605968
235.09903	113.416298
235.123718	46.131313
236.098984	29.751299
236.105728	375.116394
246.123474	27.792049
248.105759	31.647739
251.117279	52.353039
262.120148	173.365173
263.130188	1048.935181
263.140991	23.727297
264.129242	108.512032
273.110992	119.414558
273.115082	1213.095825
273.348419	22.623573
274.125214	41.647717
276.13559	41.391258
277.147339	28.865223
280.157928	183.680206
284.107239	30.267164
285.117371	96.60627
286.120392	50.909157
312.140442	57.59272
313.146667	1058.572876
316.170959	22.366011
326.151489	27.012186
327.161957	30.787897
330.16925	104.452034
330.176147	23.303995
354.190552	33.974033
371.211914	318.208771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213733
PEPMASS=516.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taranabant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
INCHI=InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)
INCHIAUX=QLYKJCMUNUWAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213733
SCANS=2250
39.023849	252.340195
41.038509	426.588196
58.065147	4789.977051
58.075684	59.793121
59.049221	88.958076
69.033432	2663.972168
69.496521	37.698971
86.060059	9563.883789
103.053947	673.446533
116.049095	862.787598
125.01532	27765.125
125.030029	240.916153
127.01284	4034.484131
130.064957	10191.803711
139.03096	1372.318481
141.030365	120.837807
146.022202	370.336731
157.082184	65.607574
164.031311	7077.478516
190.064926	177.005524
204.063339	1815.421143
210.068604	236.439865
226.041626	875.707031
232.057953	609.859924
268.087402	185.638474
270.085876	62.13884
325.147461	3620.287598
327.420532	32.219933
353.12915	121.750618
353.141541	8167.064941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213734
PEPMASS=574.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talotrexin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1
INCHI=InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
INCHIAUX=NYQPLPNEESYGNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213734
SCANS=2251
70.065193	168.035355
92.04966	35.481342
116.071587	138.769913
120.044403	3500.177002
120.055786	53.112965
120.060287	26.617994
121.040459	52.37252
133.052811	45.080814
149.023422	65.703217
175.072876	3229.281494
175.087784	38.664093
176.068176	51.121899
294.109863	7346.538086
294.127625	30.252041
294.136444	41.626663
296.111053	24.099075
312.119934	315.488739
408.191437	91.716713
426.199341	171.94165
426.211243	72.429916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213735
PEPMASS=310.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bazinaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
INCHI=InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)
INCHIAUX=KRNDIPHOJLIHRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213735
SCANS=2252
41.038921	149.788788
42.034401	855.756226
44.050163	174.592575
45.034817	57.049694
50.015602	76.835602
51.022984	102.365273
56.049114	165.82962
58.064919	339.630066
64.01841	155.0504
66.034119	222.368256
68.050056	177.297684
69.034386	57.608788
70.065414	2879.160645
72.080772	43.070305
77.038673	3609.536377
78.031998	69.054054
79.028862	289.682068
84.080627	1275.564819
86.095894	368.200989
88.074257	79.708893
91.028976	2771.534424
91.042213	76.20903
91.054276	178.71579
93.04435	1914.797852
93.057236	137.286697
95.050217	279.740509
100.075783	242.640335
103.053673	191.777863
104.024399	194.264297
104.048485	614.755554
112.074554	77.650635
114.091354	6425.553223
114.104179	22.370697
115.054909	370.454102
116.049812	68.096359
118.065613	127.908447
119.061249	59.871784
120.055252	1226.165405
120.081879	138.781662
121.040222	105.457092
127.055405	112.218422
128.049606	168.43013
129.054962	187.694748
130.065979	96.096909
133.063644	50.304424
140.049576	776.22406
140.059402	78.043114
141.069733	136.161179
142.057175	58.018017
142.064529	446.879547
145.061401	49.176277
153.044266	158.332993
155.05957	416.759308
156.055984	83.498726
167.059509	365.978851
167.076355	137.12381
168.069504	115.221832
169.075699	434.421753
179.056625	147.200333
180.055954	261.825562
182.073471	84.022011
194.07132	328.529114
196.074783	63.23061
196.085449	1191.311523
197.094086	82.462738
198.101212	210.430252
208.07225	103.018616
223.097839	26313.744141
223.114868	76.341621
223.48645	37.593838
224.115036	51.204445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213736
PEPMASS=459.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213736
SCANS=2253
203.062561	70.721008
216.072281	292.031281
230.090469	357.818848
246.082596	205.842453
246.09024	74.116943
304.124756	596.018372
400.082794	77.847343
459.262909	31.927572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213737
PEPMASS=437.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213737
SCANS=2254
58.040623	39.569538
66.03347	377.799683
67.043159	78.259254
72.057175	141.818832
75.044022	69.066803
76.050301	1696.858398
77.071175	70.933548
80.049065	729.868042
82.065216	3867.371338
83.066444	39.242573
85.052299	492.370331
86.035133	120.048225
88.038673	113.889389
91.054237	2221.145264
91.066116	43.949245
92.049889	75.655556
93.0448	1531.779907
95.059525	31.578625
102.066032	177.722351
107.060265	9442.106445
107.06955	41.802391
107.07325	80.588921
108.043922	320.071198
108.055656	76.504021
108.082062	164.299225
109.052757	2283.45752
109.064903	174.581024
109.075935	299.140167
111.026131	351.048553
119.059746	330.608002
119.092575	1563.598633
123.055077	3231.769287
125.070145	620.232727
135.055008	549.75238
136.063065	10915.264648
136.075317	49.231674
136.182922	11.722975
137.059021	256.478119
137.078018	58.771278
139.020859	3151.829102
141.01593	70.76178
145.076218	83.751411
155.016144	547.51062
163.052261	225.632721
164.057739	9917.689453
164.082962	151.980576
165.075668	103.487396
189.091721	76.680046
199.122696	152.205658
206.091812	253.657043
207.099792	4436.961914
208.093399	55.976879
208.108063	9347.396484
209.119614	58.602219
223.095642	252.002518
263.085785	1852.506958
264.093994	213.455536
282.143402	465.783081
291.079987	2199.456787
292.087738	50.606266
319.06012	56.289436
319.074738	31599.019531
319.095184	239.582047
319.10144	41.255444
320.104645	57.32653
320.426208	35.640869
321.074341	603.07843
437.151093	104.838089
437.163239	93.969879
438.1633	30.067457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213738
PEPMASS=375.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indopanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1
INCHI=InChI=1S/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3
INCHIAUX=KTODVGFADXOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213738
SCANS=2255
41.038601	126.498802
42.034096	182.650421
44.049717	454.080444
55.053925	209.864197
56.049488	3586.721924
57.057388	498.235474
65.039459	41.61602
68.049622	533.612122
70.065613	371.926147
72.080612	91.898048
74.060165	223.365997
77.032776	25.313721
77.038574	1111.984497
80.0485	102.988892
82.064903	795.917847
82.074142	47.574638
84.081055	723.031128
91.054115	1090.305176
93.07016	749.726868
95.048485	57.966042
100.075783	2339.290283
102.090813	38.940285
103.054558	417.973785
105.068947	237.497208
107.048607	96.942116
117.057312	51.065853
119.048401	53.140621
120.057083	205.035187
121.064461	1643.505249
121.072464	55.067764
129.069244	53.646667
130.065018	109.981102
131.072861	882.247192
133.065933	303.907928
144.080307	60.71418
146.059967	294.320374
150.091156	2577.018311
150.105331	24.63648
157.089111	530.057617
158.058075	33.750008
159.068344	54.655281
164.025024	211.260574
166.041565	140.167221
172.073578	87.805817
174.091003	77.527023
176.106628	1563.452271
178.041458	161.147705
178.124542	91.797913
180.021729	310.642426
181.028305	382.986115
184.071854	181.825989
184.076248	330.055756
185.078171	84.140289
185.084625	1037.288208
185.09877	33.153801
192.057785	139.402115
194.036499	1007.497192
194.117798	2764.974609
194.127258	123.734787
196.032532	52.67622
208.052078	38.659695
220.052414	1636.27356
222.047318	198.03624
222.065506	49.638222
281.105225	120.691299
357.168732	10.675264
375.147186	367.255066
377.139587	64.782867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213739
PEPMASS=397.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indopanolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1
INCHI=InChI=1S/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3
INCHIAUX=KTODVGFADXOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213739
SCANS=2256
34.301334	11.0
129.069244	131.0
139.038086	121.0
203.007645	90.0
213.071854	92.0
216.099579	88.0
261.047668	91.0
266.947571	11.0
397.129791	112.0
755.874939	11.0
860.847046	11.0
1164.0979	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213740
PEPMASS=442.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIP-142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Nc2c([N+](=O)[O-])cc3OC(C)(C)C(O)C(NC4CC4)c3c2)cc1
INCHI=InChI=1S/C23H27N3O6/c1-23(2)22(28)21(24-14-6-7-14)16-11-17(18(26(29)30)12-19(16)32-23)25-20(27)10-13-4-8-15(31-3)9-5-13/h4-5,8-9,11-12,14,21-22,24,28H,6-7,10H2,1-3H3,(H,25,27)
INCHIAUX=HWADWMAQVCHLHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213740
SCANS=2257
41.038712	141.075729
43.018219	88.562386
58.065147	1206.201172
59.049255	325.412323
59.061291	27.118217
68.012802	35.173798
69.033585	119.970123
77.039124	259.129822
80.049911	67.962456
91.054535	222.005722
94.065353	41.389568
103.052956	51.567158
105.034393	23.638004
106.064621	66.983124
108.045624	52.246811
108.056534	927.693359
118.064827	187.132431
120.800926	44.418713
121.064629	15461.992188
121.072906	12.458985
121.077415	176.422241
121.082405	61.521458
121.789078	15.040835
121.80162	17.351738
121.90226	18.854059
122.058701	46.036694
122.135765	25.074627
131.046646	25.922752
131.050766	18.786026
131.065918	39.109615
132.043442	33.25565
134.06044	43.871372
135.055695	20.925867
144.079926	29.066187
145.051117	32.469727
145.064743	104.8284
146.05928	99.369499
147.033234	62.03355
148.036346	33.556473
150.054306	19.797768
161.045425	142.401047
172.07251	60.345001
173.05954	24.243999
173.082367	45.663441
174.016235	34.722973
174.054977	65.860115
174.068054	45.494366
174.077164	56.530876
174.087204	42.119488
176.034424	77.263802
177.067108	117.726395
188.032166	59.757027
188.07045	318.285553
188.075623	46.001514
189.079651	116.788033
191.080215	83.698792
191.094742	38.577503
195.076248	407.460846
196.081146	29.912413
199.062271	96.005295
202.08754	50.470257
213.077805	50.229057
214.077744	42.198608
214.086029	719.210144
216.064636	164.357346
219.076294	907.252197
231.089767	126.63063
237.087219	491.63327
247.143387	35.648087
255.089508	328.747925
268.093262	12.570627
269.104706	848.229187
278.116638	47.548271
282.11319	30.968178
284.08905	112.073517
284.09549	111.836243
294.115814	87.097305
296.083435	19.310709
296.090149	295.031799
296.102081	52.916767
296.112885	18.048525
296.127502	554.605957
297.124542	19.279036
306.110992	308.582916
308.128052	176.537933
321.136688	221.130646
321.913452	17.586824
322.143677	6551.473633
322.156342	86.498215
322.164307	43.223648
322.210114	16.974083
323.13681	22.121807
323.171387	32.360897
324.123962	444.743744
338.137024	171.18219
339.145508	1400.954224
339.160034	68.004784
340.162811	29.966351
529.088135	30.553492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213741
PEPMASS=421.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213741
SCANS=2258
143.013977	65.615669
184.098251	69.098083
204.100189	163.764542
206.079712	303.983002
238.087997	53.668961
240.066193	1407.843384
324.123871	1632.841187
394.191772	50.251732
421.177246	2576.60376
421.204559	71.466972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213742
PEPMASS=399.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213742
SCANS=2259
44.049816	2140.486084
55.054607	461.47876
83.085503	4389.893555
111.081078	802.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213743
PEPMASS=423.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL182852 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213743
SCANS=2260
46.065128	1324.974609
86.060013	489.231293
101.070045	162.161926
103.055008	318.671844
103.086533	6162.938477
105.069946	897.381348
129.067337	770.661621
132.046478	701.166565
132.056992	974.204834
146.061386	170.01918
146.097778	431.592377
172.077057	39.318195
174.057129	536.136108
174.093826	271.657013
236.111115	128.376083
251.162689	70.281578
278.154053	3144.804932
295.180573	507.239166
321.160004	3473.344482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213744
PEPMASS=445.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL182852 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213744
SCANS=2261
27.01298	11.0
28.214582	11.0
39.933201	11.0
79.096542	11.0
85.396782	11.0
112.165138	11.0
125.066406	106.0
142.69722	11.0
339.129913	11.0
343.141327	158.0
356.432983	11.0
361.154266	85.0
445.215363	204.0
445.221497	264.0
775.780945	20.0
946.526123	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213745
PEPMASS=528.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doramapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213745
SCANS=2262
57.070438	200.185455
100.07592	119.784149
114.091156	508.84433
120.081268	83.372635
145.074753	21.2659
147.092346	155.693466
174.101517	425.434418
174.109039	41.722382
186.091568	62.081875
188.111572	21.071842
200.080872	161.375839
230.165573	963.339783
256.144806	1560.875977
256.15741	56.466263
273.161163	78.095375
299.142426	78.570068
528.298218	140.763458
528.301331	60.183182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213746
PEPMASS=313.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213746
SCANS=2263
55.05455	980.962341
72.044655	143.601257
83.085167	611.183167
129.072144	49.934498
132.081116	187.636627
144.07872	67.033691
146.096191	53.125458
174.091751	258.662933
203.118973	526.382874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213747
PEPMASS=335.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213747
SCANS=2264
54.013992	11.0
58.893635	20.0
63.653027	11.0
72.989388	11.0
88.052841	11.0
105.087982	11.0
109.848495	11.0
201.045395	100.0
387.579163	11.0
401.366394	11.0
589.33844	11.0
665.206787	11.0
1019.431091	11.0
1034.490234	11.0
1149.482666	11.0
1195.233643	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213748
PEPMASS=421.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipebuzone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CN2CCN(C)CC2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C25H32N4O2/c1-3-4-15-25(20-27-18-16-26(2)17-19-27)23(30)28(21-11-7-5-8-12-21)29(24(25)31)22-13-9-6-10-14-22/h5-14H,3-4,15-20H2,1-2H3
INCHIAUX=XGNKHIPCARGLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213748
SCANS=2265
33.543926	11.0
55.015903	89.0
57.069889	113.0
64.91732	11.0
79.054649	77.0
93.772697	11.0
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125.058609	151.0
153.052994	155.0
224.361847	11.0
294.269836	11.0
366.597931	11.0
497.36792	11.0
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650.383301	11.0
707.78479	11.0
1162.447998	11.0
1194.321655	11.0
1234.074585	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213749
PEPMASS=379.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Venritidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1
INCHI=InChI=1S/C18H26N4O3S/c1-19-16(9-22(23)24)20-4-5-26-10-13-3-2-12(25-13)8-21-18-11-6-14-15(7-11)17(14)18/h2-3,9,11,14-15,17-21H,4-8,10H2,1H3
INCHIAUX=NIEBFIZWKXFMDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213749
SCANS=2266
27.164753	25.572924
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55.042236	658.000366
56.050064	1035.487671
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80.05024	62.385498
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85.040466	226.854614
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99.055618	180.825836
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120.081947	406.847443
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127.074272	28.768921
129.047974	634.161133
130.055954	11614.623047
130.068359	151.593857
130.130066	27.050552
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132.052444	303.836212
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133.078888	122.665237
133.100525	126.718582
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135.071915	202.108337
135.091782	1556.858032
137.106598	124.823372
138.014297	91.825455
143.062546	89.607178
144.075897	570.25946
145.043762	202.740341
147.022461	169.155884
147.068283	309.185394
147.089752	75.115608
148.075668	1618.952026
148.099304	347.326141
149.071854	520.842529
151.018234	123.843178
153.036026	191.52948
154.055618	105.768951
159.047913	292.117767
160.099258	96.415565
163.086105	596.090088
165.102386	2412.769287
167.063477	681.183105
170.063904	970.363647
176.048645	9784.791992
177.045822	162.291214
177.102097	1235.949951
178.031494	359.711823
178.036316	52.523605
178.044968	343.500061
181.054184	164.052399
181.079163	1040.495972
191.117706	2986.141846
192.045685	179.970963
193.056046	648.664001
202.122208	604.623413
209.075684	68.897331
223.090164	398.640228
224.096954	2377.085449
270.089539	203.316986
379.190308	48.986115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213750
PEPMASS=286.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213750
SCANS=2267
51.02372	744.053711
53.039967	160.890289
55.113503	19.690634
65.039337	574.071167
72.080643	816.562744
77.038872	11358.228516
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78.032959	218.26442
91.046371	76.795158
91.054184	8942.697266
91.066528	90.696129
93.07	563.902344
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103.054848	412.008453
104.056084	85.115318
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119.060875	291.51651
121.029549	100.858696
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121.045609	110.968407
121.065033	112423.484375
121.078346	2265.402344
121.085976	23.188932
121.383911	111.372856
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121.687027	16.748791
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121.802589	46.486012
121.841324	14.939731
121.887489	13.336226
121.906021	20.78182
121.92775	38.226585
121.947151	37.114601
121.99041	18.322327
122.050537	53.75222
122.509041	14.861222
123.179169	10.558921
241.134064	1271.234863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213751
PEPMASS=310.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bazinaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
INCHI=InChI=1S/C17H19N5O/c18-13-15-12-16(14-4-2-1-3-5-14)20-21-17(15)19-6-7-22-8-10-23-11-9-22/h1-5,12H,6-11H2,(H,19,21)
INCHIAUX=KRNDIPHOJLIHRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213751
SCANS=2268
42.034603	833.00946
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51.023415	94.190895
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197.083435	370.121155
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223.025665	30.514528
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223.115555	123.812744
223.796539	16.7845
224.216446	14.308731
224.35051	28.20071
225.462143	12.205431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213752
PEPMASS=388.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegoprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1
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INCHIAUX=CLIQCDHNPDMGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213752
SCANS=2269
30.088322	10.383045
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220.108276	8951.849609
323.078766	202.775467
323.088379	74.23391
369.146912	189.566956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213753
PEPMASS=375.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indopanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1
INCHI=InChI=1S/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3
INCHIAUX=KTODVGFADXOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213753
SCANS=2270
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375.14801	754.282288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213754
PEPMASS=420.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8SBZ5D77MS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CC(CCN2CC=C(c3c[nH]c4c3ccc(Cl)c4)CC2)c2ccccc21
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INCHIAUX=YVIUVYJJSZFGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213754
SCANS=2271
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158.096146	167.174377
174.0914	5765.359375
186.090836	319.967926
217.133347	888.486572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213755
PEPMASS=371.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-75440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1
INCHI=InChI=1S/C25H26N2O/c1-2-9-22-24(28-17-8-16-26-18-19-10-4-3-5-11-19)15-14-21-20-12-6-7-13-23(20)27-25(21)22/h2-7,10-15,26-27H,1,8-9,16-18H2
INCHIAUX=UPGXTVJBIFAVHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213755
SCANS=2272
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220.077179	153.246063
221.08371	82.309746
222.093048	309.513855
222.389404	10.484529
223.099442	7957.371582
223.118256	44.61763
224.117661	40.986248
225.114182	231.505402
225.12233	61.910702
226.120453	58.17886
235.098007	164.175613
236.107208	414.476746
248.105545	87.818954
250.119141	104.873405
251.118011	121.915443
251.126236	53.973156
262.124969	176.198654
263.130798	1115.84668
264.141907	57.281136
273.115753	1686.178101
273.13269	72.189392
274.124908	94.372276
280.158264	223.092834
284.10376	77.806206
285.116455	52.721729
293.167694	72.674484
294.170624	46.097519
296.145172	23.62225
311.134094	47.529881
312.141541	86.947044
313.146149	1568.347656
326.157593	102.981834
330.173279	134.52446
354.183258	52.354828
355.186768	61.622128
371.20871	168.707336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213756
PEPMASS=516.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taranabant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(C)(C)Oc1ncc(C(F)(F)F)cc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
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INCHIAUX=QLYKJCMUNUWAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213756
SCANS=2273
28.62096	135.0
32.239124	71.0
36.138672	111.0
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124.99118	60.0
125.015579	39905.0
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125.990524	167.0
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152.08139	105.0
156.077881	185.0
159.090454	78.0
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223.072571	93.0
224.084747	73.0
226.042282	738.0
228.037231	413.0
232.058533	1365.150024
232.113846	103.0
232.796295	106.0
233.050385	105.0
246.966766	66.0
253.140854	81.0
268.087799	275.0
283.095001	78.0
325.128754	182.0
325.146576	3996.040527
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327.139526	612.0
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335.130615	115.0
352.388672	64.0
352.813354	98.0
353.117279	118.0
353.142151	10713.173828
353.625092	90.0
354.17395	260.0
354.227844	56.0
355.121124	137.0
355.136902	3645.602783
355.150726	155.0
356.225983	51.0
357.011963	52.0
553.519348	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213757
PEPMASS=574.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talotrexin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3)nc2c(N)n1
INCHI=InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
INCHIAUX=NYQPLPNEESYGNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213757
SCANS=2274
120.044495	3323.702393
120.058113	29.105536
175.072586	3874.140137
294.109406	7025.049316
294.124756	242.430847
296.136414	22.795033
312.119049	167.000763
329.158417	130.795746
408.190369	161.46843
426.199036	262.631653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213758
PEPMASS=437.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213758
SCANS=2275
43.019127	150.13295
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44.04945	195.68222
53.039738	204.822937
59.024227	58.705872
59.048363	151.692932
60.05024	68.059204
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76.059639	72.269005
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78.035255	88.472382
80.049545	1024.533569
82.065399	4125.23291
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88.040733	70.810638
91.05439	2253.452881
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102.065788	249.627426
105.06897	107.406227
107.060303	10757.626953
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119.049545	98.315651
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191.082382	57.355957
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321.543671	33.777939
362.119293	132.453827
392.034424	18.534922
437.164062	321.256256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213759
PEPMASS=459.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213759
SCANS=2276
160.061859	179.348633
203.066238	92.268517
215.066254	60.955925
216.066284	94.318642
216.075806	376.628998
230.094986	65.247414
358.083588	102.838608
459.149414	94.993469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213760
PEPMASS=386.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(alpha)1 adrenoceptor-MO-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O
INCHI=InChI=1S/C20H24ClN5O/c1-16-15-24(18-7-4-6-17(21)14-18)13-12-23(16)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3
INCHIAUX=ORJUEHXQOBCAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213760
SCANS=2277
51.023449	121.448151
58.064743	140.422226
66.034927	114.024155
70.029472	38.093864
78.03392	8023.565918
78.046402	114.806808
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80.048943	508.572662
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92.038193	118.281029
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96.044937	835.398132
105.045082	1188.2854
106.064095	208.519684
116.049416	249.425735
118.063995	178.432098
119.061127	579.759338
120.03318	211.140656
120.056404	1064.8125
120.068718	285.193573
121.039139	499.5625
121.076622	1230.446655
131.060379	229.10672
133.075928	2192.998535
133.090881	77.077614
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136.049667	504.502411
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144.080139	86.49659
148.050705	20707.607422
148.086823	4807.655762
149.317719	29.093184
149.945953	29.094509
154.0401	340.500488
176.081802	24787.755859
176.098953	267.91864
176.941437	39.967934
177.077759	351.871063
177.647934	35.614315
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211.100479	241.375427
219.12352	329.115051
219.132446	73.435516
220.106201	81.105103
223.099564	264.81543
233.139679	80.571716
251.130814	284.918701
386.173767	3796.592529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213761
PEPMASS=399.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
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INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213761
SCANS=2278
27.829128	11.0
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427.401581	11.0
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443.340881	20.0
765.928528	11.0
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850.778809	11.0
991.625854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213762
PEPMASS=421.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213762
SCANS=2279
67.053757	54.552063
123.077087	93.057487
138.08931	96.065079
143.013489	289.566162
204.101547	93.475052
206.075592	249.766815
240.065735	1774.627563
324.123993	2204.744385
421.175049	3583.844482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213763
PEPMASS=381.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213763
SCANS=2280
43.017853	92.94545
57.033459	44.537239
79.022354	46.153198
79.053604	17.653385
80.948624	21.645163
93.069923	16.908302
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123.042	34.111046
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125.021912	14.87284
139.073746	25.7341
149.0979	14.122077
153.053314	18.617901
163.071121	14.415309
177.087341	35.723522
179.10524	67.84481
181.084091	12.408997
187.035187	11.536459
189.024078	17.837719
195.101013	14.804238
209.077744	74.775208
223.093689	23.191063
227.056854	20.832024
233.115387	18.897921
307.150909	30.438629
321.167633	11.155536
381.190369	26.05892
381.221008	17.582264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213764
PEPMASS=540.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nintedanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2
INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
INCHIAUX=CPMDPSXJELVGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213764
SCANS=2281
42.034267	119.243835
65.27832	37.381142
70.065453	2551.971191
70.073914	48.268333
98.084641	184.808075
107.073715	23.22049
113.107704	2661.209473
113.121071	61.264194
540.248047	52.056976
540.254883	26.165035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213765
PEPMASS=423.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL182852 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213765
SCANS=2282
34.522778	11.0
39.891861	11.0
44.049095	106.0
46.06575	248.0
66.470688	11.0
72.045486	112.0
75.545059	11.0
84.395729	11.0
85.478432	12.0
86.058792	106.0
91.055397	103.0
93.226318	11.0
93.602776	11.0
103.054359	209.0
103.061447	145.0
103.086815	2751.990234
103.278404	62.0
103.735397	28.0
103.841003	31.0
103.876213	57.0
104.060448	585.0
104.071594	11.0
118.869675	11.0
120.08168	75.0
122.555435	11.0
128.97319	11.0
129.06691	196.0
132.04538	799.0
132.057159	540.200012
132.099045	45.0
132.176682	30.0
133.100983	98.0
143.072998	54.0
146.060425	78.0
146.094589	102.0
147.275848	29.0
147.976196	11.0
174.056061	308.0
174.081329	130.0
174.089615	82.0
186.091278	132.0
206.103424	95.0
208.160385	11.0
223.152344	95.0
236.105835	269.0
250.15358	81.0
251.159424	160.0
263.127991	90.0
278.154022	1840.133301
278.284943	16.0
280.816406	11.0
295.178955	340.0
295.197845	15.0
321.159729	1756.400024
322.154602	142.0
322.170441	67.0
322.178894	51.0
322.3255	35.0
322.607544	12.0
323.036469	25.0
325.284546	61.0
350.445465	11.0
379.667847	11.0
392.841583	11.0
396.523468	11.0
403.105804	20.0
474.954376	50.0
514.224304	11.0
582.875916	20.0
595.119019	11.0
595.732239	11.0
755.22113	20.0
784.363831	11.0
863.857422	11.0
930.919739	11.0
935.564209	11.0
952.608887	21.0
1072.770264	11.0
1120.87146	11.0
1136.108887	11.0
1139.56311	11.0
1161.790283	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213766
PEPMASS=445.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL182852 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213766
SCANS=2283
125.068611	149.701843
151.047928	20.060978
317.163391	104.752457
343.142059	164.153381
445.222076	847.186096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213767
PEPMASS=528.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doramapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213767
SCANS=2284
42.034229	59.108868
57.069923	293.293762
70.065918	73.494522
84.081131	35.43293
86.059578	47.311337
87.067627	79.452797
100.07605	184.042267
114.090683	627.334839
119.060364	19.785582
132.067581	49.014977
133.075134	136.113998
147.090042	118.982803
159.067596	51.362392
174.103485	655.798157
200.08197	216.095718
230.16452	1215.798584
256.144623	2255.003174
257.15274	35.000172
273.158142	130.858597
299.139771	156.720093
528.298889	222.616608
529.312378	19.261925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213768
PEPMASS=330.96
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tienilic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1
INCHI=InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
INCHIAUX=AGHANLSBXUWXTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213768
SCANS=2285
82.994614	89.966789
110.989815	1140.967407
119.088097	34.157539
123.043045	46.358707
132.961441	229.947357
134.958572	98.451714
174.012955	15.755113
178.966217	29.421238
185.048126	13.585192
188.951126	615.611389
190.948578	42.697258
221.97377	27.85095
246.956818	356.800354
248.952087	66.407753
284.95462	130.303787
311.999023	16.891483
330.956726	55.842804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213769
PEPMASS=335.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213769
SCANS=2286
25.443369	11.0
26.454594	11.0
48.226746	11.0
48.248566	11.0
53.392818	11.0
55.352264	11.0
62.555458	11.0
64.760849	11.0
75.610603	11.0
84.823349	11.0
97.818771	20.0
115.733032	11.0
121.881737	11.0
137.337967	11.0
149.493225	11.0
206.739761	11.0
207.078644	91.0
218.510162	11.0
220.035828	11.0
260.703125	11.0
339.361847	11.0
366.815033	11.0
481.55246	11.0
499.978424	11.0
511.393219	11.0
535.641235	11.0
548.807068	11.0
563.339905	11.0
586.354431	11.0
611.55304	11.0
667.073242	11.0
667.251709	11.0
679.347351	11.0
726.884216	11.0
732.110474	11.0
734.832764	11.0
740.44635	11.0
775.031311	11.0
824.217163	11.0
845.63739	11.0
860.168396	20.0
895.551758	11.0
952.376221	11.0
954.956543	11.0
971.040405	11.0
980.617432	12.0
1001.422913	11.0
1056.126831	11.0
1071.782715	11.0
1081.657227	11.0
1102.960205	11.0
1109.061035	11.0
1115.430542	11.0
1117.571655	20.0
1206.233887	12.0
1218.001343	11.0
1235.16333	11.0
1240.003418	11.0
1290.843384	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213770
PEPMASS=313.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213770
SCANS=2287
23.116158	11.0
26.92194	11.0
55.05394	195.0
70.89035	11.0
83.085381	292.0
85.612076	11.0
91.937263	71.0
108.15657	11.0
126.212753	11.0
129.073105	107.0
132.077377	112.0
132.082794	116.0
139.986343	11.0
141.127762	71.0
146.094757	95.0
148.787384	11.0
158.095566	159.0
159.015182	58.0
174.09169	207.0
175.125229	101.0
203.119247	474.0
203.126663	126.0
215.345673	11.0
243.449844	11.0
370.748047	11.0
387.468475	11.0
403.686249	11.0
422.170532	11.0
452.314697	11.0
555.583191	11.0
619.408325	11.0
878.282898	11.0
996.57782	11.0
1001.243958	11.0
1013.306946	11.0
1033.787842	11.0
1060.950684	11.0
1208.39502	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213771
PEPMASS=379.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Venritidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CNC2C3CC4C(C3)C42)o1
INCHI=InChI=1S/C18H26N4O3S/c1-19-16(9-22(23)24)20-4-5-26-10-13-3-2-12(25-13)8-21-18-11-6-14-15(7-11)17(14)18/h2-3,9,11,14-15,17-21H,4-8,10H2,1H3
INCHIAUX=NIEBFIZWKXFMDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213771
SCANS=2288
43.016769	112.883774
44.049831	350.221375
55.041645	675.079834
61.010357	510.16983
68.049095	173.813568
71.060226	1232.400879
77.038673	1022.831909
80.050613	50.149139
81.033272	6518.817383
81.044556	28.823477
81.071014	110.120598
82.06517	87.82785
83.060112	635.311401
84.068199	1836.454346
86.006577	334.509766
88.020851	464.880127
91.054138	1397.237427
93.069832	1798.792358
94.041451	410.834259
95.049103	896.422668
95.058281	103.348679
97.01088	296.588715
97.075775	8718.220703
101.028473	454.315765
102.023857	646.744141
102.036957	17426.539062
102.36795	17.116224
103.044426	58.070202
104.322929	41.097584
106.040207	134.506561
106.06414	361.142456
107.049156	2663.827393
108.080826	123.972618
109.029106	291.305847
109.074326	224.990097
110.060677	589.993286
110.072159	127.460533
115.033043	455.053589
117.048523	708.953674
120.080917	609.792603
121.075348	1127.089966
123.090935	155.408966
124.075508	1622.619873
125.00531	16172.141602
126.05513	116.739006
127.000366	378.410004
127.020782	73.064667
129.047989	803.953674
130.055801	14774.999023
132.044724	847.772278
132.052444	337.701721
132.079361	211.882614
133.076782	221.599762
135.091278	1814.401733
135.097153	130.632675
136.076263	172.608505
138.042389	53.545002
144.076477	636.047302
145.041901	194.724731
145.054947	11.711622
147.020447	69.078941
147.06665	247.456161
148.075134	2105.832031
153.037048	543.553772
153.048233	232.101959
160.076096	254.813568
163.087051	694.204224
165.102234	1937.296509
167.062454	361.249939
170.061737	573.590515
174.12793	215.013107
176.049133	9417.482422
177.102417	1679.567871
178.029678	173.431992
178.04425	160.740173
181.079819	1065.331543
191.117981	3131.801514
192.048096	488.381805
193.055008	865.08197
202.122864	710.113892
223.091415	152.259827
224.097595	2163.366943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213772
PEPMASS=286.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
INCHI=InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
INCHIAUX=YECBIJXISLIIDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213772
SCANS=2289
43.017921	49.589367
44.049667	59.961891
51.023174	848.44043
52.031048	209.197418
53.03857	72.037834
55.017563	690.716248
58.064888	208.286224
65.038628	1709.527588
67.053658	128.519638
70.065155	285.884308
72.081161	1653.206055
77.03862	17774.197266
77.048317	318.101013
77.509575	16.256004
77.699547	40.045189
78.032639	315.753296
78.046501	8253.982422
78.056496	129.038925
79.017944	108.57029
81.032799	161.648849
91.054024	14994.186523
91.066216	130.6716
91.49781	28.946754
92.041206	12.519992
92.220322	18.289436
93.034019	228.766357
93.069595	1242.138306
94.065399	187.37471
95.049866	830.819336
95.060539	49.447056
96.052704	71.898331
102.04673	32.817856
103.053574	338.452332
105.0439	710.66626
105.317932	26.217428
106.040985	3638.007812
106.066086	84.660675
119.048004	120.158012
119.05938	392.392639
120.871094	98.55616
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133.077301	60.463238
135.09201	31.627413
241.132874	1297.528442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213773
PEPMASS=388.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegoprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016213773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213773
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323.082336	1664.044556
323.108063	38.113247
324.080414	69.0765
368.140137	1698.734009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213774
PEPMASS=420.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8SBZ5D77MS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YVIUVYJJSZFGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213774
SCANS=2291
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186.090622	421.515167
217.133591	1333.095459
217.15947	79.491013
218.133865	81.156197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213775
PEPMASS=371.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-75440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c2[nH]c3ccccc3c2ccc1OCCCNCc1ccccc1
INCHI=InChI=1S/C25H26N2O/c1-2-9-22-24(28-17-8-16-26-18-19-10-4-3-5-11-19)15-14-21-20-12-6-7-13-23(20)27-25(21)22/h2-7,10-15,26-27H,1,8-9,16-18H2
INCHIAUX=UPGXTVJBIFAVHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213775
SCANS=2292
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236.11026	321.016052
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250.123276	129.201736
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326.155823	152.648376
330.169983	50.186298
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371.213593	316.280029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213776
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QLYKJCMUNUWAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213776
SCANS=2293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213777
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NYQPLPNEESYGNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213777
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213778
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bazinaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
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INCHIAUX=KRNDIPHOJLIHRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213778
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223.128952	62.0
224.089523	112.0
226.177444	62.0
283.147736	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213779
PEPMASS=437.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213779
SCANS=2296
43.019398	39.677933
43.030174	226.05072
44.05011	385.489288
44.980965	99.853706
57.056973	35.431831
58.039429	183.685501
59.048073	201.114746
60.055801	321.026031
62.061226	65.211906
65.038513	173.72467
66.033821	196.647354
67.040665	107.490433
72.05632	132.369339
75.042465	469.349121
76.050697	2861.858398
77.038162	51.23571
78.035042	144.016052
80.049492	1272.930908
82.065315	6007.849121
82.074829	48.297417
84.614502	30.455006
85.051971	1027.254761
85.063461	49.485229
86.035339	139.686874
88.039001	57.998505
91.054482	4165.444824
91.062752	161.491074
91.069473	105.81498
92.049332	175.727417
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95.050232	163.498062
95.059425	284.860718
98.059914	97.894188
99.054985	95.547638
102.065742	661.499329
105.043785	75.24704
106.064468	78.314453
107.06012	17698.603516
107.080322	27.549906
107.844513	41.683434
108.029114	98.390251
108.043762	871.167603
108.053528	139.890945
108.061768	149.507568
108.074501	36.462425
108.079155	64.331207
109.040215	66.68232
109.052109	3895.703857
109.063828	375.341797
110.047195	66.931786
111.025871	348.651215
112.040611	59.842655
119.059685	576.872437
119.092545	2987.671387
123.054962	4669.898438
123.062195	156.039276
123.079994	80.666641
124.052597	160.297714
135.055344	517.058289
136.062912	20042.697266
136.074829	209.416992
137.012482	46.666122
137.060059	182.491592
137.08049	203.765076
137.189835	31.169701
139.021301	5534.509277
139.033615	57.872169
140.035461	37.918663
141.016312	164.546906
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147.055222	82.708572
148.063263	69.969833
149.059235	121.21653
149.070938	80.834236
150.079391	61.235424
155.016022	930.827637
162.065598	247.051117
163.050247	237.222397
163.07431	137.745834
164.046341	84.387253
164.057755	13759.288086
164.07811	56.415905
164.081467	237.043839
164.095047	90.103546
165.073944	71.988373
165.081711	58.495972
165.087662	149.178268
166.057037	54.249611
176.081146	268.730225
177.066772	55.119984
178.095657	124.241463
179.045197	51.002151
179.069443	90.562363
180.052078	56.242092
189.090012	29.399252
191.07933	89.205811
199.121414	272.801971
206.092545	807.982361
207.100479	5787.801758
208.098129	56.202164
208.108078	12888.46875
208.124985	119.973564
223.095657	196.464462
225.111389	197.38295
240.12233	131.712265
263.084656	2653.30127
282.142944	729.212708
291.080139	3009.043213
291.101959	76.071625
309.08844	59.979908
318.978546	38.136341
319.074219	50542.5625
319.095734	371.054626
319.330811	52.456139
321.001404	27.395317
321.070129	1169.472534
362.119415	144.276886
381.191589	41.095871
437.159485	273.666382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213780
PEPMASS=459.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-445167 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCON=C(N)N)c2=O)ccc1
INCHI=InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
INCHIAUX=GHCPCZIUEYRYJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213780
SCANS=2297
159.053452	59.767784
160.061325	244.814819
203.066132	487.00116
216.074158	1025.562866
231.097839	100.853027
304.12854	593.556152
459.13504	227.130844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213781
PEPMASS=386.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(alpha)1 adrenoceptor-MO-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2cc(Cl)ccc2)CCN1CCCn1nc2ccccn2c1=O
INCHI=InChI=1S/C20H24ClN5O/c1-16-15-24(18-7-4-6-17(21)14-18)13-12-23(16)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3
INCHIAUX=ORJUEHXQOBCAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213781
SCANS=2298
26.648186	44.924206
39.023468	142.936584
51.023331	292.398773
51.028145	42.477631
58.065941	139.42572
66.033913	84.171875
70.028069	143.660828
78.033981	11452.710938
79.054108	81.515793
80.049255	786.008362
82.030197	73.858994
84.079559	311.855438
92.052795	110.925369
93.044487	1493.962524
96.044754	1035.659058
105.044495	1081.497925
105.053719	54.388145
106.051842	18.526968
107.060013	636.874756
116.049835	155.614487
118.066025	278.401764
119.059853	924.204163
119.072586	348.050873
120.030251	58.231918
120.055679	855.99585
121.039703	644.940613
121.076469	1559.445801
131.060974	220.223801
132.082275	162.0961
133.075256	2005.190308
135.042557	601.232544
136.050476	615.524902
145.087616	113.014221
148.050537	26320.152344
148.064789	237.282242
148.086899	4712.255371
148.842468	20.33654
148.85817	18.34408
149.047668	326.326355
149.139252	16.930477
152.02858	70.117943
154.041687	212.536301
154.055511	11.19964
156.081711	100.746506
166.042572	158.867371
175.685196	24.213247
176.019333	21.935543
176.082047	30017.191406
176.431656	13.733309
176.670837	22.828001
177.318604	31.670446
194.074265	40.076939
208.075073	185.938034
219.124664	232.824219
220.108994	132.219421
223.098068	105.176102
251.13446	292.505798
386.174316	4518.293945
386.192993	34.577778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213782
PEPMASS=375.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indopanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c2c(cccc2OCC(O)CNCCOc2ccccc2)[nH]1
INCHI=InChI=1S/C20H23ClN2O3/c1-14-20(21)19-17(23-14)8-5-9-18(19)26-13-15(24)12-22-10-11-25-16-6-3-2-4-7-16/h2-9,15,22-24H,10-13H2,1H3
INCHIAUX=KTODVGFADXOWDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213782
SCANS=2299
42.034142	515.700134
43.055557	88.530968
44.049812	1408.32959
55.054531	266.754974
55.061405	84.106972
56.0495	7193.194824
57.057388	951.856689
67.054733	117.633263
68.049706	1294.275513
70.065331	605.580811
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77.045654	113.588913
80.048958	238.239502
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82.065086	1222.755615
84.080467	984.569458
91.054459	1184.204102
93.07019	1876.562256
95.050041	271.311768
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100.066666	15.651241
100.075867	5271.349609
100.086456	30.682993
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103.054749	773.294006
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107.049591	694.99823
107.08728	64.23513
112.008987	46.490799
116.049072	95.792648
117.057358	130.989319
119.050003	493.201599
120.081314	57.406452
120.087318	81.337158
121.064995	3173.040527
128.049011	123.541687
129.068848	117.645729
130.064514	579.230896
131.072693	1676.050171
133.064407	378.430054
135.078308	48.511589
144.080383	211.75972
146.059753	564.382141
150.09166	5237.057129
152.02565	366.377167
156.076599	39.528881
156.081482	119.183266
157.088196	995.422119
158.058624	50.771194
159.066986	261.392303
159.079529	76.27607
164.02681	556.259033
164.106552	162.203552
166.023132	75.120674
166.036804	161.729446
166.046707	153.468948
170.059814	81.980583
172.076218	90.437897
174.081345	78.886795
174.090393	76.28508
176.107117	2814.946289
177.005768	66.32148
178.042145	226.301102
178.120255	349.576599
180.020981	558.504089
181.029495	781.454102
184.075439	916.178772
185.083328	2427.997803
192.056595	469.5896
194.036636	2866.164795
194.117752	5270.876953
196.033356	578.791565
200.094666	92.490166
205.030975	66.24881
220.052643	2953.683838
281.104523	779.899597
375.147522	1150.439209
377.141541	360.459534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213784
PEPMASS=421.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213784
SCANS=2301
70.064766	127.090942
83.085747	126.633797
114.055	125.606796
143.014297	260.550079
204.100342	100.768242
206.077896	319.514526
240.066788	1881.183594
240.081039	42.446724
324.108337	71.689919
324.123627	1979.987183
393.172913	55.78059
421.176636	3942.325928
421.197571	126.129585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213785
PEPMASS=399.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moveltipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CSC(=O)C(C)NC(=O)C1CCCCC1)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C19H30N2O5S/c1-12(17(23)21-10-6-9-15(21)18(24)25)11-27-19(26)13(2)20-16(22)14-7-4-3-5-8-14/h12-15H,3-11H2,1-2H3,(H,20,22)(H,24,25)
INCHIAUX=QIJLJZOGPPQCOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213785
SCANS=2302
39.023468	102.0
41.039055	229.0
44.050076	2170.0
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55.054352	1800.0
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83.046143	22.0
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84.234024	11.0
111.080681	1188.0
116.069633	703.636353
154.121979	1595.0
154.13739	103.0
172.078125	196.442032
172.082458	93.0
182.117188	986.014221
182.131821	11.0
195.137314	13.0
218.083267	57.0
364.094543	11.0
505.5914	11.0
666.545044	11.0
1024.583374	11.0
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1277.632324	11.0
1285.306763	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213787
PEPMASS=540.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nintedanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(cc1)c(C(=Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)c(O)[nH]2
INCHI=InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3
INCHIAUX=CPMDPSXJELVGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213787
SCANS=2304
23.177896	11.0
29.92675	11.0
37.321545	11.0
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180.45694	11.0
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527.839417	11.0
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1021.488892	11.0
1038.647461	11.0
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1080.258423	11.0
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1145.705933	11.0
1147.450317	11.0
1170.720703	11.0
1274.086792	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213788
PEPMASS=423.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL182852 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CNC(=O)NCC(=O)N(C)C)ccc(C(=O)N2CCCCc3ccccc32)c1
INCHI=InChI=1S/C24H30N4O3/c1-17-14-19(11-12-20(17)15-25-24(31)26-16-22(29)27(2)3)23(30)28-13-7-6-9-18-8-4-5-10-21(18)28/h4-5,8,10-12,14H,6-7,9,13,15-16H2,1-3H3,(H2,25,26,31)
INCHIAUX=KJEZELOIMUVVFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213788
SCANS=2305
46.065346	4130.92627
46.875278	16.013844
46.966553	17.611143
55.055805	84.540298
56.013714	73.255692
58.065437	318.355316
72.04422	539.759827
74.061089	126.229431
77.03878	62.962189
86.060295	285.253387
101.071754	129.500916
103.054352	643.038635
103.07473	64.194427
103.086533	13154.112305
103.098701	226.639175
103.103889	34.22924
104.069626	66.726524
105.069389	2436.511963
105.078384	139.670212
118.06517	251.109161
119.049728	698.784058
119.062141	96.737831
121.066208	42.685684
128.049637	74.379684
129.065201	722.129822
131.078735	11.544541
132.044434	2592.664551
132.056656	2202.719727
132.065811	61.089081
132.080109	120.729942
133.066696	187.411011
144.07991	262.724792
146.058441	386.671234
146.095657	499.785004
146.107513	79.561798
148.07692	335.500183
172.075409	190.078476
174.054611	1567.266846
174.092178	440.097412
186.091705	161.638367
194.095612	36.420795
208.112091	79.899651
235.135712	89.844101
236.107086	608.078552
250.123749	36.837204
250.158279	1313.320679
260.138184	44.586948
263.131531	428.513031
266.15448	164.867065
278.153717	7114.429199
278.173828	65.116852
279.851196	29.994436
280.053558	28.915956
295.179718	1348.53064
321.159485	6126.926758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213789
PEPMASS=528.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doramapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
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INCHIAUX=MVCOAUNKQVWQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213789
SCANS=2306
57.060894	30.229307
57.070206	815.439331
70.064766	80.439659
86.060898	66.220596
87.067764	312.205231
100.07682	580.652832
106.065155	86.186256
112.077148	58.77552
114.090889	1480.329712
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120.079536	212.796997
130.065979	146.107788
132.068024	177.159958
147.091232	289.731293
148.085815	62.253292
159.063599	45.89595
174.102676	1754.764771
174.112427	75.520729
186.092896	79.258087
200.082031	757.587036
212.070374	95.320747
230.165176	2855.910889
230.182556	17.472345
231.160614	98.770592
231.308197	15.324965
256.144867	5470.259766
256.159821	82.551826
257.140442	84.316139
257.168457	34.289425
257.714233	13.103486
273.160645	480.512726
299.137451	593.641479
300.14975	18.337049
528.298035	1133.550781
529.311584	34.392467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213790
PEPMASS=330.96
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tienilic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1c(Cl)c(Cl)c(C(=O)c2cccs2)cc1
INCHI=InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
INCHIAUX=AGHANLSBXUWXTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213790
SCANS=2307
39.023434	70.104141
43.017895	33.835743
82.993958	106.25338
96.983948	46.915283
110.989868	2423.962646
111.001266	89.083138
111.042961	26.883656
132.960922	324.615051
134.956757	70.018738
159.948944	56.898338
161.944595	45.736431
178.9655	26.905128
188.950531	1454.988159
190.947968	232.269363
200.952362	19.609232
238.947128	14.634807
246.956085	830.011169
272.956146	42.986134
274.953094	48.851826
284.953674	175.131287
330.957458	68.810562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213791
PEPMASS=313.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213791
SCANS=2308
33.809467	13.04847
55.054413	3081.475098
83.08577	2659.30835
115.052162	98.061592
117.069321	202.01268
129.069305	349.848114
132.080566	1680.898071
144.0802	47.333725
146.096512	757.954407
174.091217	992.25415
175.121017	105.654793
185.108032	91.81427
203.117294	1602.047852
256.169128	282.577423
285.199646	66.254608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213792
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alniditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1
INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213792
SCANS=2309
42.033493	81.0
44.038387	25.0
44.050125	510.0
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75.89872	37.0
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100.086304	1417.0
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108.055077	149.0
112.087105	4137.0
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112.101997	19.0
112.106987	65.0
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116.504555	11.0
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119.009903	11.0
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121.0662	117.0
123.091309	81.0
128.116455	83.0
131.046707	122.0
138.102615	130.0
139.707489	43.0
139.941483	68.0
140.052994	13.0
140.118179	11178.250977
140.1353	194.0
140.201721	11.0
140.385895	54.0
140.678207	14.0
140.933533	25.0
141.07341	11.0
141.945908	33.0
142.479706	11.0
142.757309	28.0
145.06456	356.0
145.071014	70.0
147.080917	619.0
162.756058	11.0
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174.966934	11.0
176.105179	149.0
176.113098	207.0
180.148621	237.0
184.346695	11.0
197.17485	454.969849
202.122406	199.0
204.139435	458.0
246.159805	161.0
286.191925	406.021667
287.500793	50.0
303.218994	2622.0
304.217194	210.694199
305.752014	29.0
579.239868	11.0
591.628296	11.0
782.989319	11.0
825.026001	11.0
833.746643	11.0
1149.695923	11.0
1254.779541	110.0
1269.594116	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213793
PEPMASS=394.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirenperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
INCHI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3
INCHIAUX=HXCNRYXBZNHDNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213793
SCANS=2310
51.023151	71.038834
67.054298	128.582443
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78.03363	10339.290039
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122.036446	93.105469
123.02433	220.424377
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158.082382	42.030243
159.091904	1605.421265
186.985641	21.959606
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187.103546	687.802734
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208.114609	31.886526
234.130081	47.522747
394.192322	2057.891846
394.224213	14.969585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213794
PEPMASS=411.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buparlisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
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INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213794
SCANS=2311
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414.876038	11.485492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213795
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1
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INCHIAUX=WPUIZWXOSDVQJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213795
SCANS=2312
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272.164307	8763.470703
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272.187286	27.529652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213796
PEPMASS=454.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRX-07034 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC
INCHI=InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
INCHIAUX=BSLXKMCHXRCBIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213796
SCANS=2313
44.049572	224.547287
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167.025543	204.281342
169.003845	667.136353
169.041031	59.841457
171.021194	89.324127
177.120697	32.214581
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183.01976	93.44944
184.016983	131.85675
184.028549	15619.900391
184.039093	60.615925
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186.02565	2008.078003
186.037384	92.645096
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199.051834	14074.914062
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201.049438	2306.826416
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213.0681	107.742867
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254.094513	48.128471
256.111267	3046.47168
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258.108185	28.015642
282.125366	509.279388
317.181366	13.393477
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320.124084	115.162834
333.137482	529.531677
335.136017	59.25536
344.15448	60.065742
360.140076	18.607248
360.147675	163.321793
375.168335	103.237854
377.169739	99.117096
454.156006	38.404179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213797
PEPMASS=452.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209481-20-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1
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INCHIAUX=LOCQRDBFWSXQQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213797
SCANS=2314
42.033493	57.62067
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160.099564	50.795856
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163.086777	1559.628052
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165.10228	2299.508545
174.101776	85.202721
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184.02887	36.947727
190.109467	77.208549
192.112991	11319.430664
192.124435	74.14537
206.127991	1092.008545
207.061737	25.563055
207.136597	6313.819336
207.148819	44.229595
207.163284	40.961567
208.096481	13.028827
302.040985	50.713467
304.036377	35.788437
314.063843	69.068611
316.037537	62.137554
330.058105	34.47028
379.033936	67.118248
395.027344	176.581345
409.0448	2096.703125
411.061981	97.082169
452.085876	5511.713867
452.118652	108.235382
454.09967	33.35746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213798
PEPMASS=511.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VP-14637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1
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INCHIAUX=BLUJRJMLDHEMRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213798
SCANS=2315
57.045437	78.270592
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236.069885	68.744873
239.082947	63.273109
287.092316	31.151688
302.117035	57.428982
343.107574	49.180092
409.167694	28.982475
429.224152	20.978106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213799
PEPMASS=463.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapracorat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2
INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3
INCHIAUX=VJGFOYBQOIPQFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213799
SCANS=2316
123.060585	44.793739
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186.090805	148.153732
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235.082703	14.113576
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254.079437	415.980865
255.086365	635.251831
267.111206	117.834755
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283.104736	480.327942
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463.430756	13.097664
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464.893402	29.078369
465.061859	10.977139
465.472931	18.480026
465.550598	19.013165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213800
PEPMASS=565.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213800
SCANS=2317
42.034092	99.906128
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160.112	105.176392
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413.189087	1154.185303
565.27179	2387.268555
565.307007	76.204239
567.266907	147.6297
567.295044	21.794817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213802
PEPMASS=273.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sotalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213802
SCANS=2319
39.023029	87.619835
41.039059	172.790787
43.054832	97.037857
67.042969	163.455246
77.03904	180.544678
79.05439	994.078918
80.050163	123.976913
81.066269	37.674698
89.039406	57.910599
91.054443	100.375412
94.064102	69.199677
105.058861	39.433456
106.065071	4433.77832
106.081688	40.629856
107.083038	82.409584
116.048805	666.748657
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118.065109	452.687958
132.068558	488.429474
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144.056595	21.846771
176.130478	858.682495
196.043365	70.198547
213.069702	2528.935547
214.067276	70.441063
255.11644	324.106171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213803
PEPMASS=344.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6beta-Naltrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1
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INCHIAUX=JLVNEHKORQFVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213803
SCANS=2320
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53.039635	133.0
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55.054428	1129.0
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224.091309	86.0
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326.174622	3305.866943
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387.665649	11.0
570.278381	11.0
650.511536	11.0
671.248047	11.0
1186.713379	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213804
PEPMASS=628.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFBUPERAZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O
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INCHIAUX=SMSRCGPDNDCXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213804
SCANS=2321
27.600664	11.0
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1000.305481	11.0
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1284.186035	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213805
PEPMASS=650.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFBUPERAZONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O
INCHI=InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)
INCHIAUX=SMSRCGPDNDCXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213805
SCANS=2322
139.005234	283.152344
143.081284	462.786194
165.063339	1990.374634
177.993546	48.948135
220.004196	123.906609
288.043152	702.606201
320.066467	641.970581
364.058441	1359.969971
425.031403	65.304497
444.131592	67.301056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213806
PEPMASS=309.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INDECAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
INCHIAUX=UCEWGESNIULAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213806
SCANS=2323
165.072418	262.154022
179.085098	955.562195
208.077301	77.14212
250.121948	326.189209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213807
PEPMASS=402.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=moxifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)
INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213807
SCANS=2324
44.051014	61.273094
55.054401	170.45076
56.049408	77.356529
67.053925	76.128166
68.049644	594.544189
69.070381	45.013371
70.06517	285.40094
77.038147	61.166241
81.069054	202.686386
82.065384	539.7099
83.072594	571.602295
91.053978	90.109428
94.065376	133.24437
96.080734	1044.902832
98.096886	354.613983
108.080978	201.841309
110.096581	2019.425293
110.105881	55.055096
110.113899	37.99799
124.098846	37.481281
150.057816	78.66584
161.06189	65.85376
163.042068	86.280647
163.065399	159.367813
177.056503	66.14975
179.040543	80.110825
184.081024	37.207676
185.066025	69.35331
189.044113	29.427862
190.085953	36.2393
191.03833	40.456726
191.059982	53.587906
191.074478	105.465584
192.034622	49.550915
192.046432	65.923897
193.04274	145.488449
195.058197	72.906143
199.04306	47.112267
199.063248	46.629463
201.085358	18.68388
202.066605	91.123047
203.063507	147.481247
203.078064	16.750971
204.046783	141.22168
205.041229	204.216721
205.082321	48.984837
206.046158	217.849854
211.086899	170.289856
213.081787	71.177963
214.059631	56.592094
215.06015	100.363274
216.071381	68.668518
217.042145	88.437378
217.077057	236.035065
219.055435	213.058289
219.06752	110.289757
220.06398	450.02356
228.080826	24.469097
231.055267	148.85643
231.059509	62.856869
231.092926	734.977905
232.077454	42.353413
233.074081	209.246017
234.080566	468.296234
235.079559	57.152359
238.072464	57.748096
242.084732	50.758938
243.092072	218.288437
243.10939	37.763073
244.075882	37.491798
245.071808	385.510162
247.05043	184.926971
247.07457	75.332428
248.095108	193.152115
254.094711	68.883133
255.111801	77.110573
258.079102	118.26667
260.09436	411.21225
261.10379	2236.422852
262.097198	72.743065
263.08255	41.121704
270.102814	21.946732
271.095154	57.626015
275.118774	111.004929
278.066986	48.183025
285.098419	33.756607
285.105927	75.270569
286.134155	102.152657
287.072205	74.816841
287.081299	402.333771
287.09198	53.052246
287.117432	34.82235
288.115295	54.849308
289.113281	47.344212
292.084808	32.913223
298.149719	48.990444
299.07962	25.788496
299.117615	82.060875
302.130432	343.598022
305.095215	762.812439
306.160431	62.490231
308.141479	44.851315
313.132904	73.538254
323.127686	27.816145
323.162079	383.595978
324.151886	30.206465
326.135956	30.931488
327.167175	70.564552
327.173798	261.566498
338.17746	41.9855
338.187042	330.574677
343.170929	660.861755
356.174957	23.399866
358.169495	13.467882
358.192993	2306.96875
358.215729	50.935406
365.169373	35.204807
384.170471	724.329529
402.182587	1195.817749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213809
PEPMASS=307.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propentofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
INCHI=InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
INCHIAUX=RBQOQRRFDPXAGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213809
SCANS=2326
42.034195	449.51239
42.039986	82.115097
43.018265	3161.945557
43.024693	42.655739
43.055691	89.134766
69.045021	476.970184
70.064651	113.640305
95.059708	124.951744
96.056023	1129.61084
99.019867	75.94709
99.080673	1882.38855
111.09362	205.999634
122.035591	71.02076
123.066116	429.244629
124.050713	3870.57666
124.059845	94.119057
136.087357	125.387604
138.102737	394.042175
150.031372	140.287445
165.113174	58.916309
166.096771	1117.833984
167.056198	3450.863525
207.088715	105.851418
209.103363	3344.326904
265.124725	189.536438
265.130463	108.82637
307.1763	213.981461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213810
PEPMASS=378.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Famprofazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
INCHIAUX=GNUXVOXXWGNPIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213810
SCANS=2327
27.384905	11.0
39.023415	100.0
41.038502	192.0
47.180756	11.0
53.921734	78.0
57.069935	111.0
66.047211	130.0
68.049927	220.0
70.957497	118.0
77.037277	89.0
79.05468	124.0
81.075531	93.0
82.028648	193.0
82.065636	167.0
82.071327	85.0
82.085556	13.0
83.049538	234.0
91.054329	2039.0
91.061058	92.0
91.403091	31.0
91.831543	26.0
92.280609	57.0
93.033501	150.0
94.065414	568.0
95.073326	599.0
96.094131	40.0
100.093254	11.0
105.06871	142.0
108.08036	246.0
109.074593	79.0
110.097252	316.0
112.063751	85.0
117.057426	181.0
119.067123	145.0
119.086716	259.0
121.076561	114.0
123.47496	11.0
128.048904	103.0
128.05423	148.0
130.064575	296.0
132.048264	88.0
132.528778	12.0
133.088058	100.0
136.07431	102.0
143.084015	47.0
144.079575	98.0
145.075699	198.0
146.09697	294.0
147.090759	33.0
149.118713	91.0
156.081512	179.0
157.086044	300.0
162.12558	278.0
162.128632	199.0
162.135498	123.0
170.096359	123.0
172.112808	204.0
174.077927	217.0
183.058807	52.0
187.088013	243.0
187.121658	172.0
201.138885	69.0
213.101608	79.0
214.109879	1002.0
217.13356	286.524994
227.11795	92.0
229.122421	110.0
229.134323	578.516113
230.155365	32.0
230.188721	111.0
232.154022	60.0
236.93576	11.0
260.175293	297.0
263.214111	11.0
265.379333	11.0
289.664612	11.0
319.191376	84.0
338.176025	85.0
348.213898	101.0
378.221039	62.0
442.454041	11.0
444.451721	11.0
518.405579	11.0
739.094055	11.0
1187.167847	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213811
PEPMASS=294.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Add 196022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C
INCHI=InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
INCHIAUX=XFETUZOSYZRHMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213811
SCANS=2328
37.007275	59.895393
39.023609	144.94371
41.038635	308.752777
55.055405	70.125572
67.019051	69.841217
67.053329	68.56723
68.99662	77.826347
69.0336	1954.6073
69.042976	26.416855
69.072182	42.342453
75.022415	68.076584
77.040276	59.284195
79.055283	79.754456
99.000778	59.220074
110.999168	50.402359
126.010796	181.634003
129.069702	98.224594
130.064438	109.518494
137.014709	49.540447
156.079956	264.372681
170.095886	209.598923
178.041382	75.189789
183.068192	37.118755
190.04332	69.845642
191.049774	145.093094
192.022308	149.646317
193.028427	500.567108
194.016006	41.510036
194.038269	548.43866
198.087784	50.737675
199.098572	234.008911
199.114044	21.99118
206.073776	1204.03186
208.06929	39.371761
218.034103	73.795151
219.041275	102.289482
220.018616	23.542505
234.068481	3007.107666
235.081909	28.623461
236.063522	204.746063
262.054626	67.176208
262.06311	1106.886963
264.058929	186.037445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213812
PEPMASS=488.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoliflodacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4
INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)
INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213812
SCANS=2329
42.034058	50.440277
57.034161	49.042255
57.05727	18.973454
58.065357	68.252449
102.054207	78.139015
141.030502	29.846888
147.033615	17.810919
150.032257	20.487
150.062805	12.294137
163.030777	68.708778
164.05011	24.098238
198.077652	14.884892
203.060867	10.250934
216.082672	25.301464
217.076569	33.520386
220.088455	25.533436
231.092255	21.706331
232.089157	30.312422
244.083511	10.034267
246.100677	21.776501
249.10202	62.879463
258.105896	19.29999
262.100464	82.705833
264.077759	49.9118
276.076141	12.896723
279.124969	25.511312
290.094543	25.713375
298.133545	28.173845
301.036499	20.15304
302.095245	57.918446
303.052002	60.536247
304.143463	135.738876
315.087067	56.004616
316.108124	47.075657
316.112244	14.742358
329.065155	19.961927
330.125885	20.715481
341.067535	19.673298
342.119232	25.279652
342.127136	22.714592
347.131592	17.190331
348.134766	183.255768
358.098297	19.767998
384.108704	31.146933
386.130249	21.408445
387.112427	50.503887
387.120728	35.232628
388.125031	59.186455
402.084991	58.124535
404.095734	27.651522
404.103607	18.408901
410.115143	21.428534
427.142273	20.204929
428.100647	23.138609
470.134491	31.370533
470.15094	58.128544
488.149261	65.319023
488.159637	243.780731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213813
PEPMASS=510.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoliflodacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4
INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)
INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213813
SCANS=2330
96.022507	19.623989
241.037796	25.891893
410.092712	22.745705
410.105713	25.822603
510.139862	73.555977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213814
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213814
SCANS=2331
91.054031	486.624176
332.123047	64.721581
332.133606	29.724037
408.124115	1994.264282
408.181122	60.264099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213815
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213815
SCANS=2332
43.017036	216.0
51.797924	11.0
63.059258	34.0
63.921509	123.0
65.038261	580.0
76.040573	213.0
76.370148	34.0
78.281548	100.0
79.145477	130.0
91.016098	107.0
91.031082	163.0
91.040077	11.0
91.054039	39207.0
91.063171	71.0
91.064934	76.0
91.110519	39.0
91.331032	33.0
91.337036	41.0
91.481194	35.0
91.622452	53.0
91.682503	60.0
91.696136	29.0
91.729225	45.0
91.754799	48.0
91.768341	27.0
91.789406	13.0
91.821007	32.0
91.83004	12.0
91.843422	63.0
91.915848	38.0
91.967049	22.0
92.113213	14.0
92.212723	13.0
92.582603	52.0
92.665848	57.0
92.771606	29.0
115.054329	261.0
117.069641	1467.51709
118.118904	34.0
129.069656	463.0
129.916443	11.0
137.043869	287.0
145.065048	1161.0
149.324005	13.0
157.066147	290.0
163.058746	123.0
179.051636	318.0
181.09848	90.0
183.116196	80.0
191.053452	78.0
192.09256	94.0
193.130112	94.0
207.114456	401.333344
220.079605	108.0
226.380066	11.0
235.068268	87.0
235.110168	1116.97876
235.128464	127.0
269.104797	83.0
296.688751	11.0
954.641907	11.0
1094.042969	114.0
1139.286987	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213816
PEPMASS=424.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213816
SCANS=2333
38.96357	1070.93335
38.965855	185.359833
40.961063	98.807152
406.897919	10.432821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213817
PEPMASS=446.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213817
SCANS=2334
41.038853	229.525024
53.038593	438.617126
55.054379	5746.566895
55.060253	188.293442
57.069935	175.37883
65.039322	162.976608
67.054588	334.278351
69.069519	1136.167603
73.010895	150.467072
77.038223	294.752686
79.054047	1852.975464
81.033112	238.029938
81.069756	4664.988281
81.077835	115.013611
91.055016	559.768677
94.06472	457.716339
95.048248	446.981628
97.010193	87.143654
97.064934	1099.464722
97.101151	5891.453613
105.069824	160.313995
106.063766	165.681488
107.048576	441.684174
109.011589	78.798874
117.070648	214.102951
119.085289	338.709106
122.060814	899.620728
123.025963	209.224609
124.021744	432.060913
125.0411	384.732086
130.065445	206.717239
130.077148	262.803253
131.084915	326.145874
136.026932	159.19548
145.086761	712.828125
151.058228	85.634872
152.053177	97.283958
158.073547	87.143654
160.0345	25.564325
160.074142	404.874115
161.019608	72.05835
162.037521	118.630371
163.045151	1220.59668
163.0616	33.770668
165.07338	555.475098
175.057251	162.901199
177.059967	111.088417
177.074142	242.485107
180.083298	474.411987
185.122391	119.67408
188.052139	89.27137
191.039658	168.586334
192.084976	117.05069
193.057968	54.251785
194.1017	74.0728
196.112885	115.482849
198.123032	57.634933
201.056595	41.907383
206.063248	4484.735352
206.075256	93.491226
208.057968	93.883842
208.078445	2963.942383
210.068665	75.929619
216.083328	390.634613
224.074478	322.306091
226.153763	95.292725
228.083694	58.447098
230.062866	231.137131
230.098602	157.896301
232.078598	458.088928
237.979004	35.871277
242.101471	328.32959
243.113434	128.76152
244.079163	766.749695
253.091324	286.128693
253.140335	84.82412
254.07814	82.426361
254.089478	194.385971
258.131622	3192.699463
268.115265	3651.182373
270.091522	138.988647
271.102722	1672.846069
271.11499	188.097748
276.144928	147.232773
286.125977	25569.552734
286.145966	169.665558
304.136871	9457.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213818
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alniditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1
INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213818
SCANS=2335
29.698404	11.0
35.765457	97.0
37.01561	135.0
42.041618	321.0
44.038864	64.0
44.056137	249.0
44.524727	28.0
55.033775	92.0
55.999039	11.0
56.054283	79.0
58.069878	670.0
70.068031	2689.004395
70.081161	32.0
72.624031	98.0
81.070969	85.0
82.066658	76.0
83.062698	135.0
83.987015	69.0
84.05687	181.0
84.083473	100.0
85.078613	210.0
91.055779	672.0
91.061485	87.0
92.024658	31.0
93.07016	101.0
95.074715	91.0
97.079796	216.0
97.615105	44.0
98.071831	356.0
98.098274	111.0
99.093193	100.0
99.334099	31.0
100.014587	27.0
100.087967	1475.702148
100.10099	109.0
100.864525	30.0
102.10173	32.0
103.056114	150.0
107.050224	447.0
112.087769	4295.0
112.209419	66.0
113.239914	32.0
113.373657	32.0
115.053764	107.0
117.071053	513.0
118.322906	11.0
118.844536	37.0
119.050087	97.0
121.065979	176.0
123.093727	113.0
125.089935	94.0
126.102768	180.0
127.054398	71.0
129.069855	109.0
132.056778	137.0
138.104889	95.0
140.118652	12627.651367
140.128372	194.96431
140.132584	145.03569
140.879852	26.0
141.107376	60.0
141.223068	71.0
141.340683	33.0
141.462067	27.0
141.58725	52.0
141.663879	25.0
141.68071	47.0
141.8116	28.0
143.118195	11.0
144.21759	11.0
145.065964	337.0
146.088974	81.0
146.944458	39.0
147.079666	362.0
147.407455	77.0
147.880737	11.0
155.059235	79.0
159.35202	12.0
161.084427	201.0
176.107819	692.0
180.150085	886.9953
189.93306	11.0
197.179901	258.187927
203.229553	22.0
204.13736	584.532532
204.143082	120.467438
230.969101	11.0
246.162338	183.0
285.261017	101.0
286.191528	164.0
287.677399	54.0
302.810486	43.0
303.218964	2035.421265
304.060791	13.0
305.914978	52.0
470.300598	11.0
503.538635	11.0
631.220276	11.0
724.156311	11.0
794.26062	11.0
819.133301	11.0
1214.087158	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213819
PEPMASS=394.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirenperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
INCHI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3
INCHIAUX=HXCNRYXBZNHDNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213819
SCANS=2336
44.055145	40.622078
51.028954	377.337799
65.042137	281.779388
67.058083	485.699585
78.00724	111.689957
78.036484	17961.849609
78.047462	181.993958
78.611603	13.997501
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79.061447	14.177402
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80.053879	177.481354
92.05072	183.625244
93.035309	32.308865
94.054146	248.898468
95.062523	123.425095
96.045677	2908.301025
105.047234	51.649658
117.058685	45.680523
118.052322	109.240746
118.979294	44.118893
119.029518	31.693647
119.038864	151.138824
119.060791	55972.273438
119.074409	591.455261
119.155533	13.402417
119.312408	21.179306
119.377609	136.749405
119.384476	120.228859
119.649788	28.826246
119.843994	33.449127
119.870689	40.765488
119.970268	17.873526
120.185478	14.789704
120.362068	28.734238
121.040543	2219.447998
121.049637	70.523705
121.076057	161.497589
121.943031	10.077944
123.023438	219.914169
131.058594	84.158707
144.066727	85.915855
145.076233	1259.452271
145.083694	80.73938
158.083054	95.036263
159.091675	3276.98291
159.105331	59.392178
160.105362	96.222977
169.075684	128.246826
177.070358	127.203835
187.086929	95459.773438
187.102798	1583.889038
187.110992	38.729019
187.207184	14.401773
187.292908	10.056636
187.350952	26.414307
187.399216	55.321835
187.482559	61.569832
187.490936	91.415466
187.777512	22.3316
187.897278	32.565521
188.002625	36.299591
188.030502	44.323364
188.07753	51.396297
188.221802	25.400463
188.411591	15.327234
188.429779	20.15904
188.50531	28.013317
188.523712	12.901887
188.561829	15.407437
188.670135	24.312117
188.693817	19.457125
188.860962	12.438676
188.877106	41.339848
188.897552	28.056471
189.086884	98.165306
189.492493	12.936475
189.873032	38.418709
190.906281	15.066218
191.084335	37.543446
191.241211	14.93421
208.11702	170.985092
234.128021	76.871124
394.192993	2759.336914
394.224091	34.902184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213820
PEPMASS=272.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1
INCHI=InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
INCHIAUX=WPUIZWXOSDVQJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213820
SCANS=2337
37.01767	122.672935
39.031757	208.162903
41.046326	319.738159
42.040756	422.99408
44.056679	454.689911
51.028259	223.044388
53.044445	75.203003
55.059559	415.220612
56.054733	500.815277
65.042175	1113.901611
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68.053017	2735.858398
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78.052048	111.012032
79.057213	338.422852
80.052551	243.830475
80.064316	38.208233
81.072014	90.347565
82.067596	1081.394043
83.087395	98.081291
91.056	11598.707031
91.065514	50.933559
91.069473	99.729752
92.063835	44.47744
93.059708	61.173634
93.071587	22873.791016
93.083092	183.728729
93.439346	16.105446
93.787262	13.547952
94.066315	432.008331
95.050728	572.499817
95.061615	58.772301
95.087128	1442.011963
98.097725	279.527924
98.106049	65.106331
103.055473	13071.723633
103.066978	97.317322
105.045906	657.667175
107.085747	98.552078
108.081085	569.074768
122.09726	154.152603
124.112656	24430.558594
124.123734	179.56044
142.122971	372.411652
272.1651	8958.633789
272.179382	54.473576
273.156097	74.827652
273.180969	76.71093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213821
PEPMASS=454.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRX-07034 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC
INCHI=InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
INCHIAUX=BSLXKMCHXRCBIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213821
SCANS=2338
44.056843	162.232559
77.042244	275.492889
79.057327	88.20179
91.056053	96.833916
103.055618	476.709564
105.071762	140.804886
113.014404	81.207787
119.048782	115.116859
120.069481	110.430984
121.065323	87.024879
121.076416	344.016418
131.049683	555.811951
132.069214	154.694443
133.029373	120.391609
133.075851	462.117676
134.068512	22.39481
134.073334	98.53727
134.084106	1416.664673
135.092041	3756.453857
136.08667	72.298767
139.031464	387.684692
141.00914	272.100128
143.024261	96.062386
145.077454	80.590523
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149.058975	622.050781
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154.027039	75.28656
155.025284	311.878052
156.009903	43.999695
160.098602	163.073227
161.106552	256.521851
163.07724	151.469391
164.083038	862.692505
167.028137	212.748871
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171.000702	210.396988
172.227402	15.142351
176.119019	60.686291
177.125687	713.141235
183.019775	273.696014
184.015488	59.825024
184.028336	17809.898438
184.044754	149.874237
184.955231	22.753918
185.05777	72.690475
185.095612	13.939014
186.025146	3096.012451
186.039673	89.806229
199.009918	70.402657
199.052002	17051.978516
199.069473	28.205046
199.461014	15.797325
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200.075592	125.974602
201.049057	2310.234131
201.062439	20.413107
201.204636	21.523922
213.067688	282.115814
254.096436	33.405834
255.101227	88.364235
256.102081	50.417095
256.111267	3985.891357
282.128021	476.075348
319.119934	89.536263
319.130188	20.960924
333.134216	514.017212
333.147919	27.477203
335.135681	82.121178
344.149078	104.889359
360.14743	191.735733
362.142151	117.330925
375.166229	187.104095
438.119476	33.014954
454.156189	129.130066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213822
PEPMASS=452.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209481-20-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCNCC2)cc(NS(=O)(=O)c2c(C)c3c(ccc(Cl)c3)s2)cc1
INCHI=InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
INCHIAUX=LOCQRDBFWSXQQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213822
SCANS=2339
42.040749	119.105072
44.056591	514.934998
50.564972	51.734291
56.054478	1055.896973
58.069885	994.35675
68.051949	206.083466
70.068451	619.487976
71.06353	435.464905
72.083031	80.906143
79.057327	47.007912
80.051605	297.938324
83.063354	255.343323
85.078232	634.406921
94.066872	93.70253
96.045921	49.455093
96.083458	55.852417
104.050247	142.787033
106.065941	167.808044
108.045464	661.312744
108.068916	125.300804
108.082314	44.337807
109.053993	77.550003
110.060936	381.984375
118.05397	122.66024
120.047127	65.270958
120.067413	93.700699
120.080475	85.595772
121.053696	118.136055
121.076599	526.648315
121.087265	58.490524
122.060043	701.252991
123.091309	72.104362
131.061157	321.595184
132.045578	344.027802
132.067749	450.110443
134.047195	144.7509
134.060486	248.451462
135.05571	815.551208
136.076172	589.274414
137.071198	1564.824097
137.090576	54.918106
145.077744	146.684189
146.044571	41.758652
147.055252	300.54715
147.066162	16.608627
147.081985	47.745277
147.091568	225.451797
148.06366	687.040588
148.085999	57.259262
149.071106	7042.636719
149.080673	41.982994
149.084946	88.829582
149.110199	28.660015
151.086334	803.737976
161.071136	585.804077
162.100677	12.641335
163.087204	1935.553833
163.096466	57.093849
164.082306	337.235016
164.115402	51.124088
164.918167	22.516172
165.102371	2426.748047
174.100357	139.022781
175.08728	294.481354
176.082047	31.490759
176.119324	400.879547
177.105621	85.479027
178.096115	145.545532
179.117432	54.166416
180.98674	66.835297
191.105026	69.112251
192.103943	107.119232
192.11319	10552.765625
192.128296	91.139992
205.119659	44.692848
206.128708	1281.299316
206.134247	29.782804
207.136261	5859.01709
208.133331	106.856705
288.043182	14.945893
300.028107	48.153172
302.041321	65.85186
313.062836	50.204983
315.069641	38.758537
317.050415	61.069878
330.057251	50.648228
344.074371	51.961689
345.08374	43.804604
379.033051	86.947884
393.552124	25.030989
395.028076	168.459427
397.022095	86.076729
409.044495	2072.260986
423.043213	36.486477
450.069153	176.164856
452.086578	6875.895996
452.121216	33.132637
452.465881	19.257809
454.079346	101.286514
455.886749	13.531682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213823
PEPMASS=511.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VP-14637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1
INCHI=InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25,36-38H,1-2H3
INCHIAUX=BLUJRJMLDHEMRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213823
SCANS=2340
121.052406	129.549774
140.048828	58.274586
155.083588	18.439529
156.04451	86.35479
165.067886	50.285992
166.065018	109.410484
167.050537	31.557039
180.080093	130.898285
184.082993	86.062653
190.065964	95.20311
194.060364	50.177547
194.073837	54.215168
196.075516	50.230427
208.074326	134.902969
211.077606	116.765053
224.070816	140.343979
343.109283	96.746536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213824
PEPMASS=488.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoliflodacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4
INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)
INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213824
SCANS=2341
42.041618	16.252939
56.063042	27.588226
60.066975	16.535814
67.047592	16.761614
82.945648	16.628233
98.026726	35.075581
102.05574	33.217812
112.076111	56.597858
123.081528	33.111767
153.091797	27.751936
191.061523	27.763796
216.075806	15.540679
219.094254	34.573071
231.056152	11.598145
246.103867	20.949436
259.090363	44.554508
261.105194	38.698723
262.095856	37.230171
264.077576	39.951366
274.138611	29.49444
283.088806	32.987309
295.080627	22.466913
301.035461	16.737644
302.040253	35.082027
302.093964	162.335663
303.04895	102.768135
304.147644	105.325035
307.090302	43.400528
316.110657	120.494286
330.122742	18.760345
342.087433	40.504025
342.12442	53.342808
344.102478	13.370656
348.137268	245.707214
370.083466	37.915817
384.134094	24.076822
387.108368	60.992363
388.12558	26.027275
402.121857	24.56871
404.103302	33.741177
410.119781	25.11937
428.102142	35.374653
430.118103	93.935486
444.17157	22.432486
446.108215	34.52002
470.150116	126.892487
488.158905	475.368561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213825
PEPMASS=463.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapracorat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2
INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3
INCHIAUX=VJGFOYBQOIPQFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213825
SCANS=2342
95.08654	29.940056
105.068329	17.708847
108.088493	45.982746
123.117271	11.764498
131.074097	75.886559
143.073181	1809.320801
143.087982	22.224979
144.092331	71.435455
151.058258	49.362606
156.068054	65.997185
157.076035	180.003769
157.089005	159.606262
158.083954	1912.960205
158.098297	272.36676
171.091583	4802.406738
171.105133	48.461002
172.099487	4808.054688
172.107971	129.67836
179.086594	31.408213
186.0914	178.222992
207.030106	12.010493
215.117081	191.896683
240.061646	91.546631
254.079147	250.545471
255.087219	540.011658
267.112366	120.049278
268.116547	50.089359
283.104889	506.200745
325.149506	10.864308
462.792542	30.667135
463.180603	40.717239
463.200928	26354.529297
463.226685	294.164276
463.265076	20.162621
463.297485	16.573008
463.368469	14.83176
463.83786	15.36435
464.237091	14.878034
464.406281	13.48497
464.446899	29.625608
464.514618	14.721114
464.754059	32.507629
464.920898	23.397663
465.002167	31.714842
465.224579	116.878281
465.260071	38.765018
467.022888	11.912362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213826
PEPMASS=273.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sotalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213826
SCANS=2343
39.031704	60.524506
41.046112	219.913193
42.041405	65.53022
43.061207	105.946686
67.045029	141.204056
77.041656	379.882019
78.036362	184.288269
79.056877	1732.151611
80.052277	349.296356
80.064865	97.415466
81.001549	21.050343
89.03949	135.648422
93.059448	160.768112
94.06768	63.647072
95.051178	130.068985
104.050438	134.171555
106.065994	7602.888672
106.07711	89.835609
106.974373	11.003329
107.082123	25.042271
107.086876	33.986942
109.114616	26.341072
116.050339	1235.421387
117.064865	120.221283
118.052063	174.185547
118.066208	1243.813232
119.061279	651.471558
120.080757	116.893822
132.069122	967.245667
132.076675	91.984978
133.063416	24.966303
133.076141	12625.105469
133.083572	85.247566
133.090897	94.274765
144.05574	69.688721
144.079437	65.034042
149.120071	61.257378
161.108734	107.588409
175.122513	61.371014
176.130508	1591.563721
198.056366	72.699364
213.069519	3911.068359
215.064529	72.458809
255.115143	470.450562
255.12056	52.106812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213827
PEPMASS=344.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6beta-Naltrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1
INCHI=InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2
INCHIAUX=JLVNEHKORQFVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213827
SCANS=2344
55.059425	11810.428711
84.083015	226.934235
104.050034	105.569016
132.055664	122.916794
147.044449	231.216263
157.067001	206.397629
178.078262	87.813652
210.09201	147.828598
211.071335	75.833588
214.084122	117.009972
217.084427	67.085701
254.116669	2894.351318
267.127136	457.638794
270.113617	64.455902
308.16449	9440.348633
326.175293	35838.464844
327.19696	93.186348
327.967316	24.54908
344.187439	6613.532715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213828
PEPMASS=628.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFBUPERAZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O
INCHI=InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)
INCHIAUX=SMSRCGPDNDCXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213828
SCANS=2345
58.03355	89.209549
60.049503	235.309296
68.053177	204.878769
72.04673	166.85144
81.060516	97.75428
82.032143	62.756958
84.047478	71.583878
87.053841	52.535297
95.063492	38.041969
99.055954	109.28347
100.022263	45.252739
102.001778	100.063614
104.017021	1103.470459
106.05394	52.312511
110.007462	89.278122
110.062431	196.978516
112.021996	488.830017
112.040459	996.981384
113.034698	87.513771
113.070641	112.612946
114.038307	735.151489
115.050346	284.407471
115.085457	96.625748
122.048218	106.519043
126.995293	64.072968
137.071121	866.675049
139.001495	24.590223
139.032288	851.557739
139.995361	13.195216
141.066727	287.094574
143.06633	95.902611
143.08168	16553.15625
143.0979	48.255016
143.103378	64.103401
144.050919	37.189659
144.076584	41.623978
144.095352	62.454727
154.019287	99.975311
156.011566	449.166626
156.035248	132.18573
159.076614	257.841553
167.104919	12.85791
171.058594	1793.938477
171.089478	66.509575
173.055405	118.394737
181.097031	59.446583
183.022949	233.071091
188.082886	96.48835
196.109955	190.755157
197.037048	401.822205
199.023438	103.280838
214.94017	35.126144
215.04805	5543.754395
217.043259	160.925201
220.052948	58.035294
222.067764	96.072395
224.10173	195.180115
225.034607	69.943451
227.006073	36.060333
227.016693	85.58548
237.033005	137.411163
238.062759	105.889412
241.029251	36.197697
242.11348	1418.748779
242.125504	53.456879
252.099609	277.874908
264.043579	71.858749
266.020142	62.904232
266.059204	1287.956909
267.110779	485.966675
269.125366	421.161285
270.108124	286.728455
270.116211	95.470909
280.037994	86.495796
280.048157	12.908457
280.073883	59.484768
283.116394	13.759989
292.039581	285.55777
295.103821	1045.242676
298.090332	165.418488
307.056763	20.382572
310.03833	54.162537
310.049957	1039.670654
310.403503	23.313354
311.046753	120.898994
324.065613	154.400406
329.156708	22.720655
353.160217	53.908791
367.176666	99.145187
381.150513	53.409534
417.885773	29.055262
434.10199	53.282333
434.11499	104.671883
452.124512	247.949615
629.312927	33.759094
630.323853	22.897022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213829
PEPMASS=650.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFBUPERAZONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O
INCHI=InChI=1S/C22H29N9O9S2/c1-5-29-6-7-30(16(35)15(29)34)20(39)23-12(10(2)32)14(33)24-22(40-4)18(38)31-13(17(36)37)11(8-41-19(22)31)9-42-21-25-26-27-28(21)3/h10,12,19,32H,5-9H2,1-4H3,(H,23,39)(H,24,33)(H,36,37)
INCHIAUX=SMSRCGPDNDCXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213829
SCANS=2346
25.957523	11.0
86.027161	96.0
100.930779	74.0
112.991028	103.0
122.007561	198.0
122.019951	242.0
139.007004	318.0
151.172455	11.0
153.066925	151.0
156.077866	11.0
165.026337	75.0
165.063354	2616.0
165.072739	131.0
175.050308	84.0
178.999741	43.0
195.036209	71.0
208.979141	130.0
209.04953	69.0
221.013046	86.0
228.246506	11.0
233.984024	68.0
240.381699	11.0
250.017059	99.0
252.015228	111.0
263.039001	90.0
264.061432	93.0
271.046509	71.0
271.276703	11.0
276.039093	77.0
288.04248	580.0
289.628143	68.0
290.050476	108.0
294.009308	324.0
296.010956	140.0
305.042023	105.0
305.050262	89.0
311.037476	66.0
320.012207	66.0
320.066284	1112.0
320.102112	44.0
321.393219	27.0
322.077789	84.0
348.047913	34.0
348.064697	527.0
353.132507	11.0
364.056458	2093.383545
364.22113	21.0
365.325012	12.0
366.141998	12.0
366.358398	54.0
367.315002	39.0
374.04303	115.0
381.040558	92.0
385.085876	57.0
392.054871	184.0
423.045227	77.163269
445.14859	51.0
447.135712	69.0
449.300354	11.0
462.138	134.0
480.064758	61.0
506.132324	90.0
508.067932	1653.973633
508.092712	175.0
508.130676	136.0
510.686493	42.0
511.162201	34.0
511.606171	11.0
543.048767	78.0
593.127136	11.0
654.201599	11.0
765.36792	11.0
768.534363	11.0
774.239929	11.0
905.101501	11.0
969.309326	11.0
1027.988281	11.0
1032.303223	11.0
1041.50769	11.0
1058.955444	11.0
1061.205444	11.0
1083.112915	11.0
1205.106934	11.0
1242.998901	11.0
1248.298096	11.0
1253.028076	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213830
PEPMASS=309.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INDECAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
INCHIAUX=UCEWGESNIULAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213830
SCANS=2347
56.054096	309.319427
58.069572	290.454651
72.082054	80.00248
77.041275	198.518814
98.097542	422.294556
107.163399	17.153391
153.070511	130.13475
153.079987	120.743683
165.069504	11837.926758
165.08284	89.505943
177.070328	464.996124
178.077164	8520.643555
178.144577	25.11484
179.085342	23301.326172
179.102158	235.412399
179.124695	14.431843
180.089539	1123.509033
180.096115	257.610535
180.175323	14.161425
180.288391	25.827648
181.525375	34.843765
190.077911	1516.084595
192.092697	480.720337
203.086411	1216.423828
205.100937	3940.19043
206.096161	832.757019
207.116638	3736.648926
208.07576	1173.862915
215.085083	2563.525146
217.08989	191.505402
220.110992	137.302094
222.094162	84.269684
222.128937	159.088348
232.111603	978.587402
233.09317	341.746948
250.122559	12126.816406
250.141922	76.870079
251.11615	74.360954
251.153275	81.595245
264.1745	988.028381
309.19754	271.808502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213831
PEPMASS=411.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buparlisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213831
SCANS=2348
41.046886	61.82737
42.041336	229.988922
43.035988	60.820995
43.062096	40.728939
56.054573	139.967285
66.037483	105.43644
67.033165	100.793381
67.058334	111.683617
68.027168	58.809963
68.052513	162.776672
69.047874	741.652832
69.060066	44.718811
70.033333	101.193863
72.047203	177.609497
78.036682	83.834457
81.047157	137.263504
84.046547	80.254707
86.06189	180.735931
86.072098	102.356483
93.046913	243.992432
94.029915	138.262131
94.042343	57.58672
95.062164	274.664856
95.067055	70.097862
96.045639	214.734283
111.056313	206.597672
112.077637	522.374451
113.071724	486.675537
113.086205	18.91292
120.056381	64.079819
123.078239	56.777794
137.071167	1428.644653
137.079102	163.813858
138.065201	271.58371
165.046509	69.168083
167.041153	131.533447
168.0466	87.521896
170.051544	97.704041
174.045731	31.770176
185.053986	88.407913
187.048065	428.293823
189.0569	233.201645
190.048737	63.868
194.056137	139.094803
195.062088	31.59045
208.069916	104.934059
209.060425	100.157196
212.044373	264.484833
213.062973	138.582962
215.071854	292.660461
219.048538	62.950638
222.078568	130.354309
223.082825	55.803417
235.081223	196.767456
236.096664	57.0914
239.051331	352.012848
254.083191	10.437418
282.093567	60.838749
283.103149	75.210808
295.088043	51.593182
307.131622	377.584503
323.121277	260.907501
325.111786	45.044891
327.137299	50.923309
347.138763	129.877899
351.15387	114.775467
365.135895	44.615906
367.149353	3460.348145
391.171112	546.199341
409.157776	126.541687
410.624329	39.324936
410.869568	16.539043
411.102356	51.155758
411.1763	65110.042969
411.199982	1296.113525
411.294617	39.544754
411.346039	21.169786
411.50592	21.139584
411.63974	21.270519
411.779755	69.593178
412.072021	19.920835
412.2211	37.856922
412.521667	27.276224
412.926147	21.625153
413.011261	45.713249
413.464478	10.830914
413.624176	15.208659
415.86438	20.238451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213832
PEPMASS=307.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propentofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
INCHI=InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
INCHIAUX=RBQOQRRFDPXAGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213832
SCANS=2349
31.81904	11.0
43.024811	593.0
43.031868	35.0
43.060711	124.0
69.047729	94.0
70.069328	142.0
94.040825	82.0
96.058578	278.0
99.081787	522.0
99.12915	11.0
111.092575	116.0
121.02372	116.0
123.681648	23.0
124.050949	1018.156921
136.087585	122.0
149.046158	107.0
167.054398	441.0
167.064316	136.0
167.100861	134.0
194.356842	11.0
209.103897	461.0
249.131271	71.0
290.328735	11.0
307.177155	85.0
327.160034	11.0
385.566833	20.0
556.589905	11.0
577.880432	20.0
760.370605	11.0
995.398376	11.0
1031.233765	11.0
1179.358765	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213834
PEPMASS=378.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Famprofazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
INCHIAUX=GNUXVOXXWGNPIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213834
SCANS=2351
56.054474	114.993187
67.058395	198.271988
69.073761	324.730072
77.041473	604.938721
82.067848	516.188171
91.055847	6525.630859
92.051132	172.379013
94.066727	635.809143
95.07328	1283.25354
104.051689	476.473785
105.071281	170.779144
108.082283	965.368835
110.097397	359.412384
110.110374	22.535788
119.086136	1074.369507
158.091599	114.042946
162.128189	958.7771
172.112061	405.144531
187.086426	90.263794
201.135147	101.685753
214.110184	2008.28772
229.133972	2445.72583
260.175507	459.381073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213835
PEPMASS=294.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Add 196022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C
INCHI=InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
INCHIAUX=XFETUZOSYZRHMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213835
SCANS=2352
39.031075	411.192017
39.034283	150.952469
41.046623	169.007019
69.037086	2328.860107
98.998817	136.482971
111.000732	111.53569
123.082184	15.337309
126.010315	543.287292
129.056915	47.639977
129.069855	22.735233
138.010742	160.09256
150.009567	82.069839
154.004929	34.372383
156.080414	401.092285
159.063446	63.736843
162.010025	17.56468
164.025269	132.849457
170.096512	469.025238
171.105286	283.589966
178.041656	42.573467
190.040466	43.03199
191.048584	266.517242
192.019897	573.147644
192.031921	64.495132
194.018951	65.53614
194.036209	954.872681
199.098724	604.701904
206.073257	1787.868652
218.035004	297.41449
219.046127	131.821014
234.068207	5496.941406
234.081406	36.354588
236.077347	98.200684
262.061981	2178.475586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213836
PEPMASS=565.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213836
SCANS=2353
55.024128	68.581123
58.069771	5860.36084
58.080093	61.040974
65.04274	32.814266
67.056465	38.514824
77.041344	395.508698
79.056793	901.074158
79.068497	14.998828
86.097557	132.234802
90.047302	140.33876
91.056137	379.612915
93.036827	40.116108
103.055122	597.456604
105.070976	2702.633301
105.079941	92.798912
107.049469	471.042511
107.086174	97.934677
109.065689	148.141739
117.071251	83.539711
118.042374	341.586121
119.059402	92.507172
120.056587	549.172241
121.073181	49.279602
122.073395	348.326263
131.051529	62.818943
132.058182	81.049477
132.077652	108.958214
133.065186	2104.245605
135.044312	692.129333
136.085983	152.953659
137.095306	68.890671
149.053299	53.434769
149.06102	179.73143
150.067673	9922.420898
150.083694	79.123566
151.095764	30.425465
158.094345	63.798912
165.090881	32981.898438
165.102127	80.383987
165.1073	114.378433
165.699677	49.574287
166.162979	25.938866
166.989655	17.164541
173.118668	85.264862
186.126541	82.349541
208.13829	71.863495
236.167374	132.259933
309.90451	33.222778
413.190552	2086.80542
418.397247	14.942009
565.273438	3601.178467
567.297424	60.506374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213837
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213837
SCANS=2354
25.885597	112.0
36.792423	11.0
43.024658	368.0
43.557739	11.0
52.752541	11.0
65.042488	352.0
69.07122	230.0
78.460815	87.0
79.731804	11.0
81.073792	145.0
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84.322693	11.0
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91.055901	12866.0
91.067009	255.0
91.097458	24.0
91.169418	91.0
91.693512	11.0
91.728104	27.0
92.445473	21.0
93.285423	36.0
98.822914	13.0
105.534081	11.0
109.103561	120.0
117.072021	566.0
117.834816	55.0
123.119865	84.0
127.052628	101.0
137.043808	38.0
145.06427	292.0
149.057663	99.0
157.065475	208.0
161.091522	54.0
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179.054367	15.0
180.054031	81.0
191.055939	131.0
193.099869	92.0
193.106415	126.0
202.078094	81.0
205.103424	66.0
224.110596	65.0
235.112518	132.0
241.120102	85.0
269.100555	447.357147
305.250549	60.0
308.270935	117.0
362.233582	11.0
497.032715	11.0
519.494324	11.0
667.354797	11.0
799.829712	11.0
838.012146	11.0
981.887207	11.0
1030.709229	49.0
1224.485107	11.0
1245.192627	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213838
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213838
SCANS=2355
91.055977	608.185303
91.064789	109.565742
407.242676	40.860886
408.124542	1036.588623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213839
PEPMASS=446.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213839
SCANS=2356
55.05933	7296.367188
55.064514	67.278122
67.05851	192.695312
69.073112	393.290833
77.041183	176.483032
79.056862	2689.012939
81.035889	96.42086
81.072311	3829.087891
91.055748	469.085083
94.066422	172.853592
95.050972	271.475677
97.012421	483.046448
97.066254	1024.961304
97.10231	6450.599121
102.002083	118.351326
105.034836	96.752968
107.048531	316.096954
117.055618	108.370552
117.071312	241.02742
119.086365	460.750122
122.060349	604.071228
123.027367	191.606552
124.020729	104.683434
129.07019	116.926796
130.066147	317.788574
130.079941	188.93866
137.040497	163.02742
144.08136	217.702652
148.035477	108.366875
150.050293	132.015549
163.045975	1068.69043
165.073654	421.131317
177.062119	71.775864
192.0849	298.795929
200.054123	96.563599
201.059052	102.752968
206.063416	6323.450195
208.079727	2480.773682
218.064713	431.518646
218.100174	391.414337
225.145874	38.127193
230.100998	250.185928
234.125793	68.486717
235.132339	113.347656
243.110367	231.983093
244.078674	1409.691772
254.091431	20.845394
256.114777	271.9039
258.13147	3191.577393
268.116394	3758.950439
270.095581	207.093262
270.103149	171.545486
271.102386	1056.201416
276.144287	463.928833
286.126862	23572.470703
286.147888	114.266411
287.150787	56.312889
288.12085	782.77655
304.136688	9158.775391
304.156128	94.015541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213840
PEPMASS=468.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213840
SCANS=2357
81.071785	136.240189
206.062302	192.372116
208.082108	48.976315
253.09848	80.580513
286.12616	1252.651489
304.137604	994.053955
328.112396	97.02639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213841
PEPMASS=459.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fumagillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C
INCHI=InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)
INCHIAUX=NGGMYCMLYOUNGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213841
SCANS=2358
57.075867	121.0
59.052563	87.0
60.695347	11.0
70.075905	115.0
81.070969	105.0
83.088463	114.0
88.840698	11.0
93.07103	236.0
95.085434	80.0
112.079697	11.0
121.061737	14.0
124.083702	72.0
127.077415	77.0
139.244171	21.0
146.634293	11.0
147.11586	130.0
185.07486	92.0
185.363419	11.0
190.869278	11.0
258.678467	11.0
259.057129	316.439911
265.707642	11.0
301.137451	84.0
358.170715	64.0
371.184357	409.0
441.318237	274.0
456.546906	11.0
457.319061	69.0
459.329956	199.0
461.294281	71.0
505.274078	11.0
574.050842	11.0
629.627136	11.0
653.735718	11.0
712.270081	11.0
757.947266	11.0
815.03894	11.0
823.742676	11.0
935.690491	11.0
1030.971558	11.0
1284.155029	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213842
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alniditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1
INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213842
SCANS=2359
22.606453	89.0
38.031479	121.0
41.053051	123.0
42.089359	35.0
44.061836	542.0
44.455814	24.0
55.03701	287.0
56.057693	194.0
58.07272	190.0
62.46999	11.0
68.05513	120.0
68.678329	109.0
69.075798	139.0
70.070503	1925.0
70.600616	50.0
77.042816	94.0
80.079727	93.0
80.089561	40.0
83.065186	119.0
84.051323	150.0
84.058525	82.0
84.074364	131.0
85.075188	85.0
91.056396	707.0
98.072258	159.0
98.098396	319.0
100.088806	1481.856079
101.070023	35.0
105.07019	67.0
107.050331	1026.0
111.091064	29.0
112.087608	3664.69165
113.012848	15.0
115.122925	11.0
117.071533	207.0
120.044365	88.0
121.065201	210.0
123.86335	11.0
124.087189	107.0
127.054359	111.0
129.902618	31.0
133.061295	122.0
138.104797	100.0
139.730072	75.0
139.852631	55.0
140.118652	13200.686523
140.125458	262.109772
140.551849	28.0
140.928223	11.0
141.135254	38.0
141.161377	49.0
141.514282	11.0
141.559113	33.0
141.779709	53.0
141.796539	39.0
142.431244	11.0
142.65625	34.0
144.691269	47.0
145.065887	408.981049
146.060394	110.0
147.080063	423.037903
149.376022	29.0
152.118088	99.0
158.093445	119.0
176.106033	178.0
176.111115	116.0
180.148163	289.0
186.584183	11.0
197.176559	287.0
204.136673	1037.38269
204.143143	88.617279
231.148041	105.0
286.192383	270.0
286.201538	165.0
303.219666	2321.311279
326.347443	11.0
696.182678	11.0
1164.66748	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213843
PEPMASS=394.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirenperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
INCHI=InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3
INCHIAUX=HXCNRYXBZNHDNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213843
SCANS=2360
51.033653	311.817291
67.059929	238.773575
69.039627	74.748856
78.037567	14660.24707
78.049675	106.038757
80.053787	188.895294
92.05127	287.798645
92.971046	24.216377
94.054153	247.084061
95.062378	345.400818
96.046242	2091.118408
117.056908	193.280762
118.065872	156.259567
118.901077	62.55138
119.050827	53.854294
119.060883	37819.1875
119.07386	487.51535
119.708542	33.628654
119.715446	18.484724
119.810356	33.853024
119.929611	16.993265
120.019318	28.674196
120.055756	125.22686
121.039825	1831.683838
121.07782	102.965012
123.023994	345.798126
131.061462	223.803574
144.069061	249.303207
145.076477	720.818298
159.091522	3132.265625
177.071655	66.293205
187.0121	19.767458
187.069702	82.987648
187.086456	80813.109375
187.103256	731.326721
187.260208	15.216595
187.309052	28.643778
187.483475	43.600971
187.558044	43.914257
187.764603	17.407846
187.816788	26.781149
187.944626	56.523396
188.024338	24.916906
188.059692	21.84951
188.229187	32.72361
188.290726	32.530788
188.378586	19.903049
188.416504	15.964279
188.520004	12.924516
188.743576	14.781887
188.823212	18.225285
188.917633	21.919777
189.099335	67.479271
189.328278	14.398116
208.113571	76.530014
220.113617	92.041977
394.192108	2162.675049
395.189575	124.886429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213844
PEPMASS=411.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buparlisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
INCHI=InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
INCHIAUX=CWHUFRVAEUJCEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213844
SCANS=2361
41.052414	164.56897
42.04792	151.980942
43.067501	55.221825
45.045776	477.055756
56.058598	78.620979
66.03994	150.091187
67.034592	208.394516
68.028366	78.959595
68.039154	82.989708
68.055092	498.161682
69.038399	75.768311
69.050262	770.754089
70.035217	183.394394
70.070145	369.662903
72.048698	355.768524
81.047401	73.248672
81.052444	167.378922
82.069275	153.210022
84.047646	346.392883
86.063438	768.188232
88.078308	150.476135
93.046898	261.209961
94.032242	109.730614
94.041687	316.292175
94.067108	167.164749
95.062683	1361.228027
98.06208	131.864777
107.062225	37.983837
107.073135	78.431725
109.077438	200.006653
110.061882	119.184174
110.073189	91.586555
112.075897	819.074646
113.071388	1071.330322
118.053185	44.552528
119.061981	158.18689
137.070694	2491.902832
139.087479	87.144485
167.042542	371.021729
168.046829	75.214195
169.057053	57.961002
173.049911	23.707035
174.050049	50.969799
185.093704	362.436798
187.046204	526.186584
188.060654	432.384644
189.049194	77.697113
189.056824	279.136841
192.0345	132.601852
192.059662	27.473967
194.052536	184.669235
195.056595	85.416527
208.065186	259.039062
209.062943	41.088341
212.042282	1220.182007
214.062225	166.002701
215.07196	434.201996
216.079041	133.145035
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224.094574	58.726456
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235.07869	130.551605
237.06488	62.827251
238.050369	60.447323
239.054749	637.728943
239.073273	70.879684
262.091187	42.710449
279.104828	423.910431
282.095367	125.44825
303.116211	72.80706
307.130157	438.279358
309.106567	80.724419
320.127502	54.835903
323.123322	241.015045
324.105255	26.990747
327.137207	101.865013
340.133057	96.272552
340.141602	196.124649
347.143555	141.777679
348.145782	35.697216
365.131348	203.802658
366.972168	19.933594
367.148102	6962.34082
367.167114	162.280075
371.162415	165.663254
391.168182	1234.422241
393.158173	84.207771
409.148102	143.942764
409.159821	212.426788
411.013641	26.959074
411.081085	76.283691
411.09079	35.556511
411.117798	42.777508
411.151428	57.534027
411.174988	123679.742188
411.198425	5193.443359
411.776062	199.359695
412.081024	25.660185
412.457825	26.361683
412.486023	23.041142
412.637756	18.255995
412.794769	25.230087
412.829193	25.275787
413.130798	23.778961
413.242035	19.329233
414.899658	23.385592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213845
PEPMASS=272.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apoatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1
INCHI=InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3
INCHIAUX=WPUIZWXOSDVQJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213845
SCANS=2362
39.037518	233.356155
41.052456	848.24884
42.047161	380.278442
44.062077	580.205994
50.025944	56.027725
51.032482	431.094696
51.039028	17.057749
55.063011	363.144104
56.058361	495.655609
58.072758	101.948402
65.044724	1771.359253
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67.047974	229.286011
67.059914	12437.294922
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68.055023	3086.819824
68.909492	12.833047
69.07547	56.790497
70.070274	1438.271606
70.07457	15.73857
70.079926	10.388906
77.04261	17111.75
77.05143	201.389359
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78.049217	63.181019
79.057106	270.238281
80.053207	275.947479
81.073502	53.123692
82.068344	1197.017822
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91.005417	32.841335
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91.056374	15125.426758
91.066261	164.865143
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93.072075	27932.871094
93.083557	204.205658
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94.067123	796.42511
95.050735	657.544556
95.087456	2528.43335
96.082146	1539.882935
96.169724	17.263058
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102.050491	32.950768
103.05542	15364.804688
103.06617	197.287323
103.142792	15.240526
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108.081276	677.861328
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122.097198	222.544266
124.085152	32.588406
124.112625	30171.929688
124.126305	251.940125
124.136177	33.856598
124.607086	11.315854
124.707039	19.2285
124.862907	16.708881
124.94767	25.954393
125.275414	21.930948
125.611671	15.167709
126.509697	18.074007
134.095947	83.306648
140.106995	39.032295
142.121964	296.027313
272.153076	104.956207
272.164429	11803.27832
272.17984	78.602486
272.186157	106.485435
273.177338	32.962345
273.183685	97.305527
273.812256	11.773578
294.262573	16.998068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213846
PEPMASS=454.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRX-07034 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cl)cc(C(C)Nc2c(S(C)(=O)=O)ccc(N3CCNCC3)c2)c1OC
INCHI=InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3
INCHIAUX=BSLXKMCHXRCBIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213846
SCANS=2363
37.814423	37.025169
44.062172	313.22641
77.042282	96.04541
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103.055466	599.175537
105.071907	217.676956
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108.056992	32.516529
113.017807	100.554947
117.053116	28.926191
119.05043	149.120926
119.061348	81.776787
120.069374	144.845047
121.066132	512.088257
121.075958	355.44519
131.049713	1019.883911
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133.064941	218.176239
133.076263	516.328613
134.035431	94.153824
134.084305	1488.608154
135.09166	4296.585449
135.099792	111.276619
135.119019	10.415872
136.007339	58.427227
137.016144	67.322296
138.021744	49.529633
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141.010071	591.483704
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143.026688	40.668282
147.09082	207.552887
148.054291	85.687439
149.059402	621.809265
154.018982	239.989716
155.025131	398.76297
158.012497	27.369541
159.091721	92.531906
160.099106	106.042503
161.105286	132.708282
162.103256	183.855621
162.111649	22.021708
163.07547	347.125305
164.083496	1328.810547
167.026398	104.930847
168.027832	49.945908
169.004608	1770.354858
169.012909	56.877659
169.037476	137.875168
169.042847	51.901913
171.003235	284.909943
171.020187	134.302948
171.056122	71.811836
176.116669	53.875557
177.125839	1596.933716
183.020416	282.062775
184.009323	63.459332
184.016357	58.899567
184.028442	22482.960938
184.042953	189.031342
184.155945	26.131828
184.733368	18.136173
186.025711	3430.651123
186.037201	41.47224
186.206787	11.817494
199.051559	22294.861328
199.069321	18.964773
199.774307	19.303637
199.970337	20.992384
200.141647	15.501816
201.04895	3574.377197
201.058304	68.212265
203.139191	31.232952
213.062592	64.869789
213.069061	300.313477
213.075073	153.930573
239.083984	55.972744
254.096207	174.743576
256.111145	5414.800781
256.132172	44.6134
256.141235	29.956799
257.164825	13.550673
258.102356	55.022606
282.118622	27.216825
282.126678	837.544556
319.121552	67.274307
319.127228	35.684048
320.12027	20.605093
320.129456	93.468224
333.135864	1021.466309
333.148895	31.446947
344.150177	190.432251
344.154083	167.582489
346.147522	16.500013
359.135742	72.904678
360.145142	292.729462
375.170013	456.754272
438.123871	73.18531
454.153717	130.653458
456.149994	16.350935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213847
PEPMASS=463.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapracorat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(NCC(O)(CC(C)(C)c1cc(F)cc3c1OCC3)C(F)(F)F)ccc2
INCHI=InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3
INCHIAUX=VJGFOYBQOIPQFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213847
SCANS=2364
93.070999	43.04031
131.073883	235.154404
143.072968	2942.450928
143.090881	33.874668
151.056503	104.051361
156.069153	77.850273
157.075867	349.000702
157.087708	400.449188
158.083405	4174.756348
158.096878	613.978821
158.853241	23.250889
159.093201	174.068924
165.068542	41.970634
171.078812	58.675877
171.09137	8249.328125
171.103165	54.750248
171.112503	30.532894
172.084747	81.034889
172.09906	8729.410156
172.10968	64.606781
172.118073	31.858864
173.094788	115.344971
186.0914	156.126663
187.094269	36.928078
215.119019	161.92186
240.064667	57.388596
254.069397	29.423979
254.079178	742.977661
255.086746	1101.78833
267.109772	139.21846
283.098938	278.167786
283.105591	867.503174
283.122742	23.418209
285.125244	77.490425
325.153259	21.068394
463.182434	75.03598
463.200226	49190.503906
463.22583	411.101807
463.83725	25.878937
463.881256	12.850223
463.939545	29.724937
464.142975	11.565512
464.183746	242.632324
464.389618	26.164896
464.462341	12.946468
464.56012	20.42979
464.642303	11.989824
464.940277	10.924373
465.145172	30.979856
465.251312	32.531555
465.44281	13.308013
465.461975	11.311135
465.604828	17.129387
465.679932	21.596613
465.753418	10.152822
465.955078	10.851521
466.117889	17.274946
466.190704	16.727409
467.013123	12.587202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213848
PEPMASS=273.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sotalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
INCHIAUX=ZBMZVLHSJCTVON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213848
SCANS=2365
39.038589	75.740952
41.051922	186.011993
43.067917	79.83931
77.042587	534.2453
79.05809	926.365356
80.0532	293.812439
91.05629	178.167145
93.058624	50.443054
94.064087	163.060394
106.066193	6573.041016
106.076797	97.241699
106.08197	60.292873
107.088509	43.391575
116.050125	1673.685547
117.046165	106.604332
118.065712	913.904907
132.067947	866.026794
133.076324	10763.341797
133.100555	62.751759
176.130386	556.486389
213.069031	4814.796875
255.116791	786.339294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213849
PEPMASS=344.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6beta-Naltrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CC2)cc1
INCHI=InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2
INCHIAUX=JLVNEHKORQFVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213849
SCANS=2366
30.363495	11.0
44.063156	82.0
53.04763	102.0
55.063438	1070.0
70.033096	106.0
70.068581	135.0
82.033585	130.0
94.068794	108.0
100.455208	119.0
110.061562	194.0
110.096809	91.0
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122.06955	146.0
132.081192	122.0
134.096695	157.0
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136.114975	84.0
149.082474	123.0
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152.059982	128.0
161.062042	145.012589
161.068771	133.987411
164.087357	70.0
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166.077042	86.0
170.709518	11.0
171.081146	103.0
173.094086	87.0
174.054184	54.0
178.076263	76.0
179.108917	131.0
184.07402	93.0
212.08287	93.0
225.084961	78.0
228.10643	140.0
235.753052	11.0
241.122406	107.0
254.103775	76.0
254.114685	268.0
264.730316	11.0
266.119751	123.0
268.247986	11.0
270.147156	70.0
272.128174	98.0
280.737366	11.0
282.154938	72.0
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308.164001	226.0
326.077972	31.0
326.174744	2752.0
326.188568	94.0
327.187805	84.0
344.181427	108.0
344.190186	146.0
345.175751	82.0
345.189148	461.0
387.301025	11.0
461.03363	11.0
505.5914	11.0
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516.827026	11.0
533.389587	22.0
537.059509	12.0
555.975708	12.0
650.107727	11.0
676.121643	11.0
1066.234253	11.0
1076.99292	11.0
1234.576782	11.0
1261.799072	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213850
PEPMASS=309.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INDECAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
INCHIAUX=UCEWGESNIULAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213850
SCANS=2367
20.937857	11.0
22.707222	11.0
26.246372	11.0
50.319893	20.0
51.031792	118.0
107.919296	11.0
120.095985	11.0
130.386368	11.0
165.070236	588.024841
167.155579	21.0
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210.04071	23.0
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233.093445	65.0
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252.22702	11.0
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273.152527	27.0
292.167084	40.0
376.82663	11.0
446.819244	11.0
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522.311646	11.0
557.502502	11.0
647.211487	11.0
667.961792	11.0
710.813721	11.0
741.558655	11.0
960.861023	11.0
1014.832336	11.0
1119.601562	11.0
1261.307983	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213852
PEPMASS=307.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propentofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
INCHI=InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
INCHIAUX=RBQOQRRFDPXAGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213852
SCANS=2369
42.048634	130.0
42.905922	161.0
43.031212	1197.0
43.066471	124.0
70.008133	117.0
70.070404	694.0
80.02774	78.0
83.069443	80.0
94.043625	177.0
95.089012	123.0
96.057228	415.0
99.081894	484.0
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100.129646	26.0
100.321457	11.0
111.091484	354.854828
121.051376	93.0
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123.065842	434.0
124.050613	708.756409
138.101746	592.0
144.832993	11.0
149.046051	94.0
149.055634	98.0
166.08963	144.244247
166.097198	644.755737
167.055801	712.0
184.108109	61.0
201.564819	11.0
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210.170471	24.0
307.17453	157.318741
307.181488	73.681267
308.198761	133.0
327.881348	11.0
801.370056	11.0
924.4198	11.0
934.745911	11.0
938.49585	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213853
PEPMASS=378.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Famprofazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C24H31N3O/c1-18(2)23-22(17-25(4)19(3)16-20-12-8-6-9-13-20)26(5)27(24(23)28)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3
INCHIAUX=GNUXVOXXWGNPIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213853
SCANS=2370
22.480621	11.0
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35.593178	11.0
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160.072403	93.0
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162.127731	1205.0
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172.112595	434.627106
174.078796	894.078064
174.091492	161.0
185.108948	119.0
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186.091064	155.0
186.11441	253.0
188.11264	116.0
197.083527	111.0
201.139145	116.0
213.102661	383.0
214.110214	937.03363
215.118896	407.0
217.130814	95.0
217.140076	132.0
229.132721	2021.843994
230.191498	203.0
233.172577	40.0
260.173492	736.72644
261.169861	76.0
272.177399	134.0
382.113403	11.0
398.708862	11.0
544.275879	11.0
641.629395	11.0
675.631653	11.0
739.370239	11.0
887.691406	11.0
1217.412354	11.0
1254.331177	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213854
PEPMASS=294.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Add 196022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cc2)CC1C
INCHI=InChI=1S/C15H16ClNO3/c1-9-7-12(8-13(18)14(9)15(19)20-2)17-11-5-3-10(16)4-6-11/h3-6,8-9,14,17H,7H2,1-2H3
INCHIAUX=XFETUZOSYZRHMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213854
SCANS=2371
37.023899	51.995953
38.031181	132.078842
39.03817	346.831665
41.052513	502.580841
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43.030739	20.595087
52.340935	38.013271
66.040039	13.485825
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68.018875	245.242447
69.001968	136.695709
69.039024	4566.532715
69.045181	116.138023
69.074493	49.915165
77.042297	256.568573
79.058723	147.053482
80.052406	13.262443
91.044167	64.179382
94.067894	50.679794
99.001144	475.705383
110.999725	87.027481
115.054581	161.283478
117.059067	70.453766
119.085686	16.857622
122.060562	79.121193
123.000397	45.866749
123.082146	26.061035
125.015831	64.300362
126.010834	548.989441
128.047729	285.498688
129.011292	70.311424
129.056259	32.812462
129.069321	133.669891
130.063583	225.52066
138.01033	221.657745
143.072708	84.248978
150.010178	50.87336
152.025482	153.008743
154.004288	33.684483
156.06752	20.311314
156.080582	564.251099
157.051773	112.242325
158.095749	27.696735
159.069107	27.53414
164.024567	405.19516
170.096771	432.888916
178.005554	93.772438
178.041428	384.756409
180.04129	39.457516
183.064941	33.261513
190.043549	97.866058
191.04715	104.608253
191.052231	243.534119
192.022079	619.70874
192.031616	90.500313
193.045609	61.857098
194.014328	33.446255
194.036469	2124.398438
194.044998	31.562963
195.02597	57.983768
195.077393	28.72562
196.032852	170.724503
198.090546	249.018204
199.099518	645.742188
206.073669	2902.17749
206.084671	52.876984
208.070053	201.380402
218.037842	243.992233
218.044739	55.950165
219.044418	376.206116
220.053345	423.350616
221.040359	84.326393
234.068115	8668.770508
234.086121	38.240047
234.269226	11.199426
235.077362	30.651169
235.083908	86.250137
244.054733	122.109909
262.063995	2770.559326
262.081451	16.505428
264.058868	157.751099
294.092834	80.496658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213855
PEPMASS=511.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VP-14637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnnn1N=Cc1cc(C(c2ccc(O)cc2)c2c(O)ccc(C=Nn3nnnc3C)c2)c(O)cc1
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INCHIAUX=BLUJRJMLDHEMRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213855
SCANS=2372
55.026333	125.751114
57.052784	148.427582
77.042389	67.307777
79.021606	148.389236
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105.035721	83.610741
107.050285	256.702209
116.058357	20.199919
119.047333	33.504524
120.044571	294.917297
122.061432	75.461182
133.050537	110.752853
139.055801	150.465469
151.053528	27.050974
152.062454	165.043106
153.068787	419.804901
155.085876	52.002239
156.043365	35.388485
159.071915	32.904945
161.068863	51.587139
165.069336	504.777344
167.086533	25.737202
168.053818	53.621948
169.062912	107.980499
176.062958	39.324894
176.082642	71.626884
177.067474	49.333458
178.080338	33.215343
179.274094	11.322898
180.090027	25.976238
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183.081238	204.065216
190.065018	52.103203
192.08075	13.710999
193.051025	57.260933
194.059799	119.867157
194.071579	103.35997
196.075439	46.179443
204.078934	37.34568
206.057571	75.491875
208.073181	80.042435
210.067108	162.083893
210.089844	69.798485
211.074692	418.898834
220.048645	54.57769
220.077118	83.80291
222.051834	90.066902
222.091995	55.961716
223.078354	79.965401
224.070633	574.976501
231.078796	45.181053
235.086151	63.991814
236.070679	219.170547
249.068039	134.158234
251.093567	164.796097
252.080185	13.294835
264.106354	45.707802
285.092072	31.334833
286.098785	51.018017
288.097107	91.296684
289.087708	57.396873
298.086182	80.776146
302.121857	97.987602
313.114227	12.756469
315.119293	20.193321
316.09787	47.201965
327.114502	87.221878
330.110687	61.238533
343.102814	122.576828
345.126923	54.617458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213856
PEPMASS=510.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoliflodacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4
INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)
INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213856
SCANS=2373
38.979103	22.984549
81.074165	38.144539
98.977264	27.244259
241.037048	42.417149
263.076965	29.80937
371.121552	27.369621
510.14209	214.16301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213857
PEPMASS=488.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoliflodacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN2c3c(F)c4c(cc3CC3(C(=O)NC(=O)NC3=O)C2C(C)O1)c(N1C(=O)OCC1C)no4
INCHI=InChI=1S/C22H22FN5O7/c1-8-7-33-21(32)28(8)17-12-4-11-5-22(18(29)24-20(31)25-19(22)30)16-10(3)34-9(2)6-27(16)14(11)13(23)15(12)35-26-17/h4,8-10,16H,5-7H2,1-3H3,(H2,24,25,29,30,31)
INCHIAUX=ZSWMIFNWDQEXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213857
SCANS=2374
43.031452	40.989498
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102.055939	244.606842
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137.057587	34.068745
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150.035507	111.18367
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154.381454	10.375986
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167.046463	26.984251
175.029419	26.777582
176.037445	63.070011
176.051147	68.010826
178.066437	15.60372
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180.054855	44.840061
190.065323	82.97966
203.062241	50.317753
204.058746	28.37538
216.071426	35.52087
216.081558	65.4785
220.087799	68.410461
232.090668	56.524891
242.083496	58.333321
243.079239	21.362158
244.088593	55.862282
248.095032	26.65167
249.102081	89.891846
258.101471	29.736498
259.084991	46.203594
260.11142	35.535522
262.098022	128.357254
264.075409	49.811413
272.124756	86.147064
275.059509	41.151417
276.113434	24.036337
286.136749	62.607788
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290.096863	35.373177
298.135284	61.421959
301.097656	20.726973
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303.052155	243.46524
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304.144867	259.332611
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315.092163	56.553223
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316.146149	37.029198
318.127686	41.406666
320.107483	94.003357
329.067108	18.8312
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331.128204	46.490112
342.090698	33.993629
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345.102783	14.121648
347.125854	23.409361
348.125854	41.283272
348.135345	330.760223
354.125336	14.973182
358.097748	33.121281
359.117279	35.972012
360.134979	94.304901
362.114471	29.974253
369.102966	44.213207
371.111725	40.546307
374.15451	32.488052
382.118408	37.47044
382.12262	18.617876
386.128235	28.946346
387.111908	171.188522
387.13797	42.499779
388.115875	242.139313
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402.083252	42.783573
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404.098328	65.429413
410.114136	71.158829
426.153564	46.378429
430.096832	30.936359
430.115601	163.141556
431.124878	51.145561
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444.167236	85.179237
446.113861	45.40062
470.144409	266.263184
470.150421	68.572609
471.136841	44.825882
488.139984	22.752491
488.157715	1149.645752
488.183868	20.59174
489.297974	12.550003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213858
PEPMASS=565.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
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INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213858
SCANS=2375
42.04702	171.056488
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90.048668	97.146263
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103.055855	1186.671143
104.054146	62.588558
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106.0784	77.18042
107.050232	958.697998
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115.055527	89.670578
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144.080109	110.581871
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149.05928	284.399048
150.067535	14911.311523
150.079681	49.923538
150.089615	11.050982
150.77478	15.565625
151.035248	23.876886
158.095078	105.123695
165.090897	65898.007812
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165.909714	16.334438
166.018677	22.863874
166.027603	20.159576
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186.126205	194.485809
188.106216	114.840591
194.120331	52.973782
236.166672	139.263321
413.188782	3751.344727
565.273376	6706.058594
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565.333313	26.901352
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568.753845	39.95055
947.893799	24.491413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213859
PEPMASS=386.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
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INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213859
SCANS=2376
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710.729919	11.0
732.195312	11.0
879.901978	11.0
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1052.36731	11.0
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1269.373047	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213860
PEPMASS=408.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213860
SCANS=2377
91.056419	1712.135132
277.13736	96.413147
332.127106	199.006912
407.241669	68.859512
408.124512	4268.112793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213861
PEPMASS=339.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11-Deoxy-PGE1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,16-18,21H,2-11,13,15H2,1H3,(H,23,24)
INCHIAUX=DPNOTBLPQOITGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213861
SCANS=2378
23.94628	11.0
30.077135	11.0
57.067272	11.0
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239.42308	11.0
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754.532471	11.0
851.909912	11.0
861.509888	11.0
1000.94751	11.0
1155.976074	11.0
1164.452881	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213862
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213862
SCANS=2379
41.052883	119.856773
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103.055077	139.818893
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208.07991	4114.232422
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211.055222	60.071114
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220.11116	259.160858
224.073349	277.45105
224.141846	134.825897
226.077835	153.463379
229.049881	79.644676
230.051712	79.404716
230.063156	568.844543
232.078751	811.693542
234.125656	96.934364
235.13681	153.572372
238.119904	156.284225
241.105713	68.465546
241.113434	67.902275
242.100876	729.806152
244.078384	1959.403809
252.084595	294.915161
252.134308	85.582054
253.092728	686.246582
253.146408	264.360229
256.079956	76.047928
256.116333	152.274048
258.130981	5234.91748
268.11557	5799.789062
270.095856	482.64032
271.101685	1823.525146
276.143158	557.558105
284.107178	132.416412
286.126068	38481.070312
286.147247	305.657898
288.121826	919.888489
304.137085	13953.292969
304.151154	58.100174
306.130798	315.116364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213863
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213863
SCANS=2380
81.075264	262.216827
175.057755	111.0
206.06543	324.783234
208.078964	382.321564
258.131012	134.405609
268.110596	197.498108
286.126495	2382.544922
288.118622	70.163719
304.137787	1344.556885
345.127197	70.75811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213864
PEPMASS=551.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Convallatoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
INCHI=InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3
INCHIAUX=HULMNSIAKWANQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213864
SCANS=2381
21.001038	11.0
35.268097	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213865
PEPMASS=360.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LAVOLTIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
INCHIAUX=VTLNPNNUIJHJQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213865
SCANS=2382
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160.062576	116.038231
167.092773	6904.16748
169.108643	2403.285645
174.077774	67.248779
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186.090515	74.062073
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190.12265	886.555664
192.137512	2287.619385
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255.121674	67.394325
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342.227386	1243.264404
358.222443	78.905022
360.239288	5323.460938
361.085236	10.270277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213866
PEPMASS=349.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Intoplicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NCCCN(C)C)c2c1[nH]c1c2c2c(cc1)cc(O)cc2
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INCHIAUX=QROONAIPJKQFMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213866
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213867
PEPMASS=298.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CON=C(Cl)c1cnccc1)CN1CCCCC1
INCHI=InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2
INCHIAUX=NMOVJBAGBXIKCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213867
SCANS=2384
41.03944	270.740173
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213.042709	1132.409302
298.132538	2758.108887
413.821869	10.302115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213868
PEPMASS=355.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Barucainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCCCCNC(C)C)c2c(COC2)c(Cc2ccccc2)n1
INCHI=InChI=1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3
INCHIAUX=KXSKBNFNSAMNEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213868
SCANS=2385
55.054333	242.909531
67.054596	364.532623
69.03492	110.195976
70.065742	105.608047
72.080887	6908.380859
79.054214	140.246262
80.050026	141.829163
91.054413	760.461975
93.056946	146.949783
95.049141	254.90947
108.081345	1043.30603
109.06662	175.561508
114.127556	4968.169922
118.064903	168.075348
123.044609	546.463745
136.075592	5474.623047
136.088715	50.974861
164.068802	413.738647
212.108215	115.140678
214.12326	1685.024658
242.117599	10413.147461
242.147964	64.517586
244.837021	33.286442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213869
PEPMASS=424.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160760 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)CNC(=O)CCSC(=O)c1ccccc1)C(=O)O
INCHI=InChI=1S/C18H25N5O5S/c19-18(20)21-9-4-7-13(16(26)27)23-15(25)11-22-14(24)8-10-29-17(28)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)
INCHIAUX=BHTKHJZCTLBYFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213869
SCANS=2386
60.055157	393.657135
70.065331	2385.628662
71.049866	75.549553
77.038918	2213.828369
82.065666	88.014641
84.043724	262.851471
89.966927	36.618843
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95.059097	175.437668
100.092499	71.118347
105.033409	9765.805664
111.055313	96.716591
112.038742	202.055664
112.088997	302.573425
114.104164	57.182953
115.087006	61.693859
116.070778	284.269012
118.031799	211.133255
134.06041	93.811241
140.081451	66.218323
146.023743	141.670105
158.093246	607.554688
174.093033	146.609879
175.117813	838.198181
197.10379	240.07019
424.162964	399.969604
424.169708	98.054947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213870
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adenosine antagonist-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1-c1c(-c2cccc(C#N)c2)nc(Nc2nccnc2)s1
INCHI=InChI=1S/C18H13N7S/c1-12-21-7-8-25(12)17-16(14-4-2-3-13(9-14)10-19)24-18(26-17)23-15-11-20-5-6-22-15/h2-9,11H,1H3,(H,22,23,24)
INCHIAUX=YNGFNKUXMJZNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213870
SCANS=2387
44.979713	1403.56543
52.018524	331.824677
68.037422	157.778839
68.048859	141.522339
69.974426	135.021103
79.029526	1369.153442
81.044891	276.032867
83.060539	6305.044922
83.068672	185.235336
97.0382	61.168182
98.006943	60.435165
102.033928	94.36779
106.039558	837.497375
114.033707	3665.073975
120.043419	338.796539
129.044586	12030.240234
129.055832	87.732681
129.063522	90.988594
138.013016	251.337296
141.045746	78.556602
146.006668	96.377754
147.053894	72.901215
150.012985	104.713844
156.054276	42.813763
158.005493	3620.090576
158.015854	147.955124
159.226822	21.007076
165.046692	36.40181
173.017792	367.071442
184.023254	163.192932
196.084488	49.002399
197.013	83.691681
207.068405	93.175552
223.099792	86.303307
224.023209	132.434982
234.078278	734.287964
245.069046	252.822845
251.039291	597.640076
253.035477	39.327621
278.049652	5819.734375
280.047089	117.75676
280.068237	59.670139
319.072754	43.536377
333.090942	198.910904
360.069916	16.100216
360.102539	9094.162109
360.127655	70.986244
361.469116	13.224773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213871
PEPMASS=337.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=146998-34-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2CC(N3CCN(c4c5OCCOc5ccc4)CC3)Cc2c1
INCHI=InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
INCHIAUX=QJPPEMXOOWNICQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213871
SCANS=2388
42.033848	46.135838
44.049717	543.620667
53.038815	75.616974
55.019047	277.255554
56.049507	191.796921
58.065395	349.374512
70.065544	334.436768
77.038651	220.945435
79.054604	462.523315
80.025757	98.894966
81.033531	348.006378
91.054268	5400.07666
91.060944	48.467731
93.03331	88.731674
94.06501	739.635315
94.076981	40.956573
96.043892	142.512558
104.0495	179.349808
105.034622	38.169983
105.070496	15.566157
106.028961	47.827709
106.065796	866.392212
106.074821	27.295979
107.03727	38.462219
107.048645	61.255608
108.04425	104.558784
109.028534	878.130432
115.054176	10550.367188
115.068253	114.413368
116.048988	362.591492
116.818115	50.351837
117.059708	115.174454
117.06987	29932.017578
117.082726	400.539398
117.804024	16.489401
117.871674	33.687927
118.027313	23.066362
118.060005	92.821487
118.065048	259.421051
120.045494	652.754578
120.090202	37.78186
122.059769	3771.244385
122.096756	68.070976
123.044418	72.160439
128.060349	69.482574
131.064163	13.806206
131.084885	192.386581
132.044022	254.598648
132.07991	107.445595
134.059708	470.882141
135.045486	179.83696
136.038895	351.971436
136.05249	373.110229
143.086075	70.539932
146.058334	168.566925
148.039795	68.510986
148.074951	271.356537
150.055328	3548.749756
151.052307	19.106169
152.07077	52.52636
152.775513	21.475809
158.096298	62.121407
160.112396	1794.993042
162.055511	215.491852
164.07132	993.130127
165.068481	74.506065
172.111038	164.533173
174.05162	23.177954
174.129105	103.723137
175.062134	173.201614
176.070862	1140.831177
178.086136	14376.742188
178.099655	166.4888
178.112869	67.30265
189.07843	49.71479
190.087234	254.760071
191.080185	128.638184
192.089706	182.133179
192.100204	10.574698
204.102661	439.111969
218.095703	13.231651
218.105453	217.814514
219.113556	745.203552
219.130081	25.592857
221.128357	12566.202148
221.14093	28.513926
221.146423	110.299141
335.165192	104.920715
335.176086	1346.592651
337.191223	10604.125977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213872
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213872
SCANS=2389
37.009998	94.586868
39.023361	575.392822
41.039246	1328.484863
42.034515	216.970505
43.029579	948.500549
43.055183	86.815796
44.015129	172.912781
44.048985	253.970856
46.028778	101.74765
54.034523	145.610245
55.018291	789.413391
55.054604	1209.570679
60.055786	1412.656372
61.040234	313.879761
65.040245	304.959442
67.054207	247.590622
68.013519	295.875305
68.049614	161.695053
69.070335	6824.193848
69.07589	51.506298
70.064308	154.983765
72.055031	81.491783
77.03894	1505.468262
79.053749	2387.160889
81.056969	316.651245
82.073502	68.903717
84.081421	352.93573
85.039528	1370.581543
86.070999	648.815308
93.033142	235.636414
94.065392	398.143616
95.049088	2973.292725
96.040009	70.092049
96.080719	5637.935547
97.065453	614.107117
100.085602	66.640816
103.018288	154.471878
107.05027	28.67823
110.060013	32.765438
111.091698	264.843048
112.075417	178.716476
114.09137	4959.404297
114.820091	11.805846
121.028343	5783.113281
122.060913	64.317398
133.105621	42.476311
139.038025	1137.548706
139.086426	975.237671
149.058777	53.613556
156.113922	265.361053
167.070679	827.063171
179.070068	57.782246
252.120483	121.695107
259.108032	119.583199
280.156311	24.674011
294.144653	1297.863159
294.154572	93.825706
294.158508	96.564445
322.175934	4414.065918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213873
PEPMASS=404.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=perphenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213873
SCANS=2390
42.034237	537.605896
45.034275	363.529785
49.803528	50.112541
56.049469	1169.686523
58.065483	577.655518
70.065186	7172.98291
70.070061	214.661942
70.075111	119.853539
72.043106	88.100494
72.081291	199.317993
74.060318	178.68219
82.064888	470.727203
83.060585	152.068588
84.080864	864.712097
86.06028	190.947571
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96.080147	49.626057
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98.057297	24.830568
98.084015	5406.20752
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99.091537	163.550049
100.075592	8743.124023
100.111488	173.891846
111.094376	139.308365
113.106682	1080.670776
113.1166	46.330013
117.070793	59.972504
126.113564	180.531494
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141.102539	174.4142
141.138519	489.809479
143.117828	12435.489258
143.125595	57.86821
143.131439	60.800785
144.046463	20.063019
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157.13147	92.103325
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198.036652	54.770195
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211.044128	69.681236
213.035629	58.237328
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242.066513	38.707588
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248.00885	208.024796
272.03363	68.644585
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276.039032	87.293053
404.15625	3283.157715
404.178375	77.42952
405.142365	33.366665
406.153625	1074.869141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213874
PEPMASS=477.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY 60-7550 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(Cc2nn3c(C(CCCc4ccccc4)C(C)O)nc(C)c3c(=O)[nH]2)cc1
INCHI=InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)
INCHIAUX=MYTWFJKBZGMYCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213874
SCANS=2391
42.034191	74.747551
54.033844	149.060089
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326.133301	65.487915
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328.138519	15.601172
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340.15451	109.954842
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341.167175	70.450714
342.157257	58.793232
353.161255	1154.450439
355.16571	16.446692
367.172729	96.298409
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399.181854	31.605192
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429.193573	116.43396
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433.223694	32.549171
443.18869	24.249401
443.205872	544.061462
458.73233	28.887644
459.239105	18929.611328
459.265045	119.252571
459.595398	25.919531
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460.316223	46.59433
460.618744	18.170763
460.646515	16.56164
461.247375	48.946552
462.230682	13.777616
477.25058	4825.618652
477.266327	57.88451
478.269806	31.150536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213875
PEPMASS=418.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bretazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)c1c2C3CCCN3C(=O)c3c(cccc3Br)-n2cn1
INCHI=InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3
INCHIAUX=LWUDDYHYYNNIQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213875
SCANS=2392
54.891441	59.890026
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68.049774	1823.537354
69.033318	53.793434
80.0504	92.778419
94.06472	157.514679
107.060654	57.008671
117.044296	80.077065
207.9384	50.939514
221.953842	58.546356
236.967606	80.713577
248.963745	122.210182
273.984467	67.826683
274.944672	1488.164185
276.941711	659.932434
276.960938	1391.68689
276.979218	20.057606
278.957916	432.086365
288.997772	137.533081
290.997467	126.400223
292.951874	239.633835
298.982025	121.763893
300.97998	254.587494
300.995575	98.425652
314.974304	408.353027
316.007385	782.762939
316.014984	79.661835
317.997864	61.768066
318.007935	314.986023
318.023956	71.181
325.99231	3466.11792
326.979218	157.915588
327.989929	1470.567627
344.003418	16936.126953
344.029541	120.195213
345.529968	22.273085
345.939789	29.511816
346.001892	8093.668457
346.03598	45.765823
362.013824	2537.192383
364.011292	880.016357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213876
PEPMASS=603.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4449096 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cnccc2)cc(OC)c1OC
INCHI=InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
INCHIAUX=FPYPCCMYCGEALM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213876
SCANS=2393
59.050468	43.859802
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105.071793	57.732105
106.064606	713.722656
107.085106	81.001556
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111.080612	99.791069
121.10128	58.806396
122.035034	86.253197
123.079636	97.515686
124.049812	151.88327
131.084625	50.935284
132.080658	205.896667
134.098068	128.654236
139.076279	362.699219
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152.046616	211.799377
160.112717	52.110413
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169.08725	92.638458
176.105515	27.414501
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197.091354	24.90452
252.175156	4653.73291
253.168655	17.777477
253.59552	13.764612
285.167358	54.366772
324.144684	71.873276
349.204926	16.642792
413.285797	38.032269
507.3078	10.188861
603.285767	61.208477
603.306091	64.629623
603.314209	102.786034
605.287292	42.220596
605.399353	30.101067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213877
PEPMASS=330.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sunepitron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1
INCHI=InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2
INCHIAUX=UXWBIYCPUVWKHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213877
SCANS=2394
42.034554	323.0
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188.113327	103.292351
188.118835	211.707657
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224.150635	78.0
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234.152283	84.0
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235.143539	4075.215088
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285.136688	246.0
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312.185089	106.0
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328.175995	806.779663
330.180817	82.0
330.191742	17368.0
331.211884	82.0
332.191101	181.0
1174.992432	120.0
1298.047974	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213878
PEPMASS=366.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revatropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1
INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3
INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213878
SCANS=2395
53.039127	92.352074
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68.049957	555.834595
77.037994	514.521667
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275.152588	3103.981934
302.174927	15155.011719
302.190857	168.417511
366.172028	1804.943726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213879
PEPMASS=339.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIRMENOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3
INCHIAUX=APUDBKTWDCXQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213879
SCANS=2396
39.024132	92.29216
42.034504	120.061752
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226.106064	173.116562
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260.201233	1645.263184
339.243927	1390.165649
340.254578	140.336548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213880
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tramadol N-Oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1
INCHI=InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
INCHIAUX=HBXKSXMNNGHBEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213880
SCANS=2397
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201.127975	3649.071045
219.13649	228.828522
262.180054	3595.511963
280.191956	393.345123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213881
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1C(=O)C2C3CC(OC(=O)c4c[nH]c5ccccc45)C(C3)C2C1=O
INCHI=InChI=1S/C23H27N3O4/c1-25(2)8-5-9-26-21(27)19-13-10-15(20(19)22(26)28)18(11-13)30-23(29)16-12-24-17-7-4-3-6-14(16)17/h3-4,6-7,12-13,15,18-20,24H,5,8-11H2,1-2H3
INCHIAUX=DERUTCGXSAXUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213881
SCANS=2398
58.065548	570.910706
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63.02301	106.665703
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268.202148	26.02424
365.13916	28.204201
365.15033	1104.806396
410.207001	9004.055664
411.230988	66.761162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213882
PEPMASS=468.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bepafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FWYVRZOREBYLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213882
SCANS=2399
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345.074066	85.0
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353.03775	79.0
353.063171	1779.374634
353.214844	24.0
353.297485	11.0
354.05658	76.0
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355.058197	306.415222
355.079865	84.0
355.088745	105.0
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415.12326	87.0
416.010132	14.0
416.103027	99.0
435.141357	70.0
440.10257	89.0
451.099152	309.0
468.124451	3155.99585
468.157867	129.0
469.113251	140.0
470.109222	286.0
556.382202	11.0
619.019775	138.0
646.192017	11.0
693.615479	11.0
762.121216	11.0
891.412415	11.0
1135.793823	11.0
1218.789307	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213883
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
INCHI=InChI=1S/C18H21NO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,19H2,1-4H3
INCHIAUX=QSAMWSFELUCKOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213883
SCANS=2400
66.045097	39.353321
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300.116699	59.940479
300.125153	169.552444
301.130524	1089.967285
302.143829	25.013945
382.808197	31.149176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213884
PEPMASS=482.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=515141-51-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
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INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213884
SCANS=2401
41.038998	239.308929
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452.119598	74.841888
480.109161	39.324318
480.121918	64.503906
482.130768	3310.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213885
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCV-295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(Cl)cc2O1
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INCHIAUX=YUEQBWZPZJXBHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213885
SCANS=2402
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336.973663	961.142029
338.970978	537.165222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213886
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-67657 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
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INCHIAUX=QSUSKMBNZQHHPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213886
SCANS=2403
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426.197449	5160.790039
426.21344	101.516602
426.230194	19.926781
426.250427	17.975328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213887
PEPMASS=509.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CL-329167 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(cc(C(C)(C)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=XZCUIMYYMKTCBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213887
SCANS=2404
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434.22403	591.576538
449.234589	323.542358
466.250549	992.490723
477.239594	105.834816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213888
PEPMASS=493.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213888
SCANS=2405
91.054131	970.555603
115.054413	2751.505615
117.069862	21542.509766
117.592194	31.54845
210.091888	321.578186
210.112701	275.862396
271.082642	67.973511
317.078156	274.976105
375.119629	618.372925
377.123016	68.407623
399.135376	149.076233
417.144928	90.786179
433.251709	65.108528
475.188477	252.897949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213889
PEPMASS=515.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213889
SCANS=2406
26.087666	11.0
30.481253	11.0
37.385216	11.0
46.066872	105.0
47.056034	11.0
57.599457	11.0
67.054565	126.0
74.6576	11.0
79.054947	131.0
88.744209	11.0
95.050285	187.0
97.065216	62.0
102.073593	27.0
107.830063	20.0
110.100716	104.0
116.057587	81.0
117.034225	11.0
117.06958	1561.0
123.075775	128.0
124.088448	114.0
124.097191	85.0
125.059593	77.0
133.064667	91.0
135.07782	117.0
137.095032	104.0
141.379684	11.0
155.106125	145.0
160.81456	11.0
165.090927	69.0
176.441238	11.0
183.093185	118.0
191.008286	11.0
201.123749	75.0
210.888504	11.0
233.112793	11.0
246.017517	98.0
261.06601	88.0
274.142609	93.0
277.058746	217.0
277.065948	136.0
313.00705	107.0
337.117035	228.741379
347.221802	66.0
360.260071	84.0
370.264465	20.0
381.108246	343.0
381.294739	94.0
399.123627	61.0
410.340302	11.0
425.196442	11.0
463.080139	85.0
515.346313	79.0
517.273438	69.0
550.234802	11.0
578.998413	11.0
754.785461	11.0
862.853577	11.0
883.813538	11.0
1058.972412	11.0
1105.57373	11.0
1192.114624	11.0
1213.728394	11.0
1249.598022	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213890
PEPMASS=411.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alpha-Mangostin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O
INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213890
SCANS=2407
55.018227	179.700775
68.997368	117.316368
69.070312	118.062004
77.039207	92.167168
145.063644	89.042152
165.016617	179.387955
174.065567	74.812294
193.05098	51.324982
200.048141	76.728653
217.04863	53.773315
225.055557	86.619247
228.042557	162.290405
242.059998	49.201553
243.065033	168.875031
253.050674	71.560669
254.05867	93.462891
256.037292	219.727966
271.059753	1155.199707
272.068298	1797.932251
277.088196	296.961456
281.046753	112.60891
282.050049	91.655594
282.17627	13.818496
283.062225	30.942324
284.031921	965.047852
284.065796	52.305569
285.051025	75.259018
285.077881	64.96183
291.101074	72.063553
293.04187	132.482697
293.048248	178.854767
296.066864	78.867821
296.096375	69.897865
297.039673	1556.142456
297.076782	204.309769
299.055542	8824.728516
305.078308	95.403954
305.084473	32.143967
307.060822	963.48822
307.080627	34.884155
309.114258	122.974617
311.057129	442.942993
312.054047	128.259171
313.073547	160.752029
313.115967	91.436157
319.089417	204.985245
319.096222	152.955063
322.082977	1636.048584
323.080475	75.906319
323.092316	268.450378
325.069946	1075.897705
326.085266	76.85704
327.125702	62.58445
337.107178	5805.269043
337.128479	118.880768
339.08429	43.602623
340.093048	404.4841
355.001709	45.943802
355.039642	86.678513
355.102905	127.988907
355.11795	24361.691406
355.141113	129.975769
355.931396	28.070946
356.326935	21.89348
357.086304	34.680355
358.014221	15.701499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213891
PEPMASS=360.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LAVOLTIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
INCHIAUX=VTLNPNNUIJHJQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213891
SCANS=2408
36.098362	149.0
39.035999	133.0
41.038956	294.989349
41.050327	113.0
42.045403	387.0
43.028873	127.0
43.04092	186.0
44.059601	91.0
53.047886	90.0
54.042198	257.0
55.037685	740.0
56.056763	581.0
56.652195	133.0
57.052006	1528.0
58.072071	104.0
66.040077	147.0
69.049637	5103.786621
69.914635	120.0
70.0644	125.0
77.043449	176.0
78.036964	104.0
79.058273	341.0
80.052513	141.0
81.048042	232.0
82.043549	103.0
82.069153	367.0
82.235687	88.0
83.06369	1008.0
83.078049	111.0
84.08419	1776.715698
85.080528	386.0
91.056488	367.0
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97.078178	1418.290527
98.061371	332.036133
98.07251	367.0
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102.953018	147.0
105.072021	91.0
106.066017	151.0
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108.052254	129.860352
109.065697	504.638916
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111.056549	90.0
111.068253	3020.101807
111.081161	771.53009
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120.057182	177.0
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122.059395	98.0
123.06778	6078.010254
123.080048	168.0
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137.066055	123.0
137.086594	282.765625
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181.10733	95.0
188.106415	93.0
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192.138245	3794.510742
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199.098862	154.0
200.079544	191.0
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215.091095	140.0
215.119949	110.0
216.106415	92.0
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217.117172	111.0
228.116165	182.0
229.106827	2391.0
230.146484	140.0
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234.123535	123.0
240.13353	102.0
241.108047	95.0
241.122681	84.0
244.107239	106.0
245.141296	369.0
247.117432	1271.794189
255.124069	177.0
257.139954	2868.661377
259.155334	2152.446777
275.150391	12492.0
275.165924	168.0
275.186554	90.0
276.147278	492.793335
298.192993	103.0
314.200439	86.0
342.209351	88.0
342.230377	1367.0
352.052948	127.0
358.21936	159.0
360.240051	7089.0
360.280731	126.0
582.378845	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213892
PEPMASS=349.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Intoplicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NCCCN(C)C)c2c1[nH]c1c2c2c(cc1)cc(O)cc2
INCHI=InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)
INCHIAUX=QROONAIPJKQFMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213892
SCANS=2409
58.073318	301.964508
86.098862	455.91568
219.091019	81.382645
247.083008	87.595566
261.090088	137.339798
263.106537	668.10675
276.113007	2356.851807
304.144958	11371.512695
349.2052	126.511497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213893
PEPMASS=298.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CON=C(Cl)c1cnccc1)CN1CCCCC1
INCHI=InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2
INCHIAUX=NMOVJBAGBXIKCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213893
SCANS=2410
42.045353	358.164429
44.06044	1385.983276
51.032379	95.99147
55.062073	737.945801
56.056946	1284.849487
68.054077	90.247871
69.063026	99.512787
69.07534	347.723511
70.07032	4259.774902
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84.063477	78.723511
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85.097435	472.430817
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92.051445	538.118774
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96.083084	867.165649
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178.102005	280.199768
213.04245	1049.802124
214.133652	408.616882
262.15448	79.928749
298.132843	1506.159058
298.145294	112.592567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213894
PEPMASS=355.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Barucainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCCCCNC(C)C)c2c(COC2)c(Cc2ccccc2)n1
INCHI=InChI=1S/C22H30N2O2/c1-16(2)23-11-7-8-12-26-22-17(3)24-21(19-14-25-15-20(19)22)13-18-9-5-4-6-10-18/h4-6,9-10,16,23H,7-8,11-15H2,1-3H3
INCHIAUX=KXSKBNFNSAMNEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213894
SCANS=2411
20.255594	11.0
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242.414551	42.0
242.426773	11.0
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243.136475	84.0
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245.446442	25.0
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753.575317	11.0
1023.361633	11.0
1050.0448	11.0
1099.415405	11.0
1219.115723	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213895
PEPMASS=424.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160760 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)CNC(=O)CCSC(=O)c1ccccc1)C(=O)O
INCHI=InChI=1S/C18H25N5O5S/c19-18(20)21-9-4-7-13(16(26)27)23-15(25)11-22-14(24)8-10-29-17(28)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)
INCHIAUX=BHTKHJZCTLBYFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213895
SCANS=2412
55.026062	54.80962
60.062824	405.066162
70.069908	1289.628052
70.078842	100.300285
72.086227	64.50367
77.04274	1524.41394
84.04731	162.209747
95.052376	95.848816
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100.092026	58.430191
105.035004	6412.956055
105.044662	250.88942
112.08783	363.296448
113.072296	37.156361
114.10408	124.607422
115.089149	63.023777
116.071045	304.493378
130.097992	333.167786
140.083298	69.050056
146.027466	49.884666
158.091568	128.916962
158.100128	77.676285
173.089188	45.497265
175.118576	360.71228
197.101395	34.062611
197.106552	110.06739
250.052505	113.175194
268.14389	51.747475
286.150482	148.403702
424.165039	483.921265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213896
PEPMASS=360.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adenosine antagonist-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YNGFNKUXMJZNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213896
SCANS=2413
43.982525	80.905846
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102.034409	199.781372
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121.06411	41.379528
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155.06131	16.621809
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158.021713	84.694221
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172.02005	119.173744
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219.070267	47.717255
220.072357	247.869873
223.098511	80.707787
234.077805	1055.220581
245.068756	347.713226
250.029083	77.061745
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255.072922	45.706367
261.100769	217.731903
278.049866	9386.419922
278.066437	116.16291
280.046753	151.378815
292.063507	100.997734
319.06842	59.661133
319.073547	220.022873
333.08902	185.969055
344.072571	75.892136
360.102966	15452.790039
361.129333	69.340668
361.472717	16.744535
363.853058	21.597118
1174.188965	68.491417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213897
PEPMASS=337.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2CC(N3CCN(c4c5OCCOc5ccc4)CC3)Cc2c1
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213897
SCANS=2414
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106.066933	793.941895
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107.038689	97.440453
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118.48214	35.193153
119.037636	93.966904
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120.045853	809.244873
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123.046013	169.256592
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131.071045	97.204872
132.043793	347.828217
133.029175	173.598297
133.064407	54.769318
134.060394	1317.220215
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136.039688	734.318237
136.052338	409.117798
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146.05957	110.26078
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148.07576	267.841797
149.058441	187.357285
150.055237	5494.836426
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160.112503	3359.888672
162.053955	461.0177
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172.112274	525.751892
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175.064087	107.684769
176.070496	1410.207153
178.086716	20412.318359
178.102692	142.246994
179.100647	120.680962
179.253937	27.789345
180.103043	104.225212
190.087738	518.371033
204.101944	487.928284
206.117569	149.502686
218.105606	589.089417
219.114624	1130.081909
221.029526	18.825567
221.114029	116.296356
221.128174	20309.539062
221.147141	242.308838
221.853546	43.715626
309.166626	89.079857
335.176544	1194.159058
337.173492	136.231628
337.191559	14672.388672
337.204254	54.393456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213898
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
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INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213898
SCANS=2415
39.035961	830.003418
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294.135956	12.367899
294.145599	2590.143799
295.139557	110.541901
322.176239	5074.006348
322.19339	97.22377
323.164154	30.57122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213899
PEPMASS=404.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=perphenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
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INCHIAUX=RGCVKNLCSQQDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213899
SCANS=2416
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260.027954	57.971916
272.031342	47.319458
274.044006	656.564026
404.155731	3279.160645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213900
PEPMASS=477.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY 60-7550 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MYTWFJKBZGMYCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213900
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477.217224	87.033325
477.24939	7577.77832
477.279114	73.295799
479.262543	63.582714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213901
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bretazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)c1c2C3CCCN3C(=O)c3c(cccc3Br)-n2cn1
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INCHIAUX=LWUDDYHYYNNIQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213901
SCANS=2418
39.035999	91.227722
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68.054817	2514.043945
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325.992584	4450.674316
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344.002563	21190.958984
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345.25415	28.297028
345.765045	37.138611
346.000458	8266.500977
362.012634	2167.873047
364.011719	883.274597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213902
PEPMASS=330.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sunepitron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(=O)N1CC1CCC2CN(c3ncccn3)CCN2C1
INCHI=InChI=1S/C17H23N5O2/c23-15-4-5-16(24)22(15)11-13-2-3-14-12-21(9-8-20(14)10-13)17-18-6-1-7-19-17/h1,6-7,13-14H,2-5,8-12H2
INCHIAUX=UXWBIYCPUVWKHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213902
SCANS=2419
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331.040588	29.0
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332.975159	35.0
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414.352448	11.0
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521.378845	11.0
560.844543	11.0
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732.23938	11.0
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1092.924927	11.0
1150.17688	11.0
1192.75708	11.0
1273.886719	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213903
PEPMASS=366.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revatropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(CO)(C(=O)OC1CN2CCC1CC2)c1ccccc1
INCHI=InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3
INCHIAUX=VGXACJMXDYPFDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213903
SCANS=2420
39.03685	40.615166
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257.139709	199.359299
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300.160614	138.945938
302.175446	18427.517578
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303.566223	11.707026
336.161072	65.308006
351.152618	404.466461
366.173737	1455.503662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213904
PEPMASS=339.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIRMENOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
INCHI=InChI=1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3
INCHIAUX=APUDBKTWDCXQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213904
SCANS=2421
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260.219574	77.351601
321.234253	80.861694
339.24292	2085.420898
339.269867	23.110735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213905
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tramadol N-Oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1
INCHI=InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
INCHIAUX=HBXKSXMNNGHBEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213905
SCANS=2422
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280.192688	503.030914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213906
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1C(=O)C2C3CC(OC(=O)c4c[nH]c5ccccc45)C(C3)C2C1=O
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INCHIAUX=DERUTCGXSAXUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213906
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267.148499	50.647938
267.170868	26193.398438
267.188141	125.13298
268.194122	68.256096
269.168274	101.006973
365.151001	1335.715942
409.188782	34.721397
410.187073	70.286087
410.207977	7603.581543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213907
PEPMASS=468.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bepafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc4c3CC(C(=O)N3CCOCC3)C4)-n12
INCHI=InChI=1S/C23H22ClN5O2S/c1-13-26-27-19-12-25-21(15-4-2-3-5-17(15)24)20-16-10-14(11-18(16)32-23(20)29(13)19)22(30)28-6-8-31-9-7-28/h2-5,14H,6-12H2,1H3
INCHIAUX=FWYVRZOREBYLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213907
SCANS=2424
42.045357	948.152771
45.042946	248.580856
70.010521	42.284641
70.0336	12465.351562
70.042999	68.963837
70.939888	12.301706
84.059151	567.210876
86.064514	93.569283
88.07827	616.359497
114.056137	5722.657715
121.00985	191.18428
148.02124	425.558319
149.0047	92.861435
175.033081	242.563797
210.053696	66.766556
216.061615	328.928284
238.044998	90.051201
243.064484	87.14608
246.024292	82.759041
258.064453	442.501007
270.012573	174.328323
271.028503	30.817757
285.1138	480.326904
289.081482	139.286667
302.074829	278.21637
304.053406	45.739944
312.038452	146.958344
313.109558	289.828735
317.086761	763.919312
318.093933	923.379456
319.072601	1322.766968
322.098206	153.724915
327.04599	246.062775
336.041199	75.072609
338.050323	1267.871826
345.080627	745.752991
347.072571	519.686157
348.075714	827.240295
353.062714	5496.890625
353.104492	38.155628
355.061768	986.483643
364.03125	540.270325
381.058167	3247.717773
382.619934	26.060747
383.056519	635.467896
385.069305	89.352905
406.145172	92.586349
440.10614	270.685303
452.101807	66.888054
468.126099	7799.754883
469.148834	169.895752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213908
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(z)-2-methoxy-5-(3,4,5-trimethoxystyryl)aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
INCHI=InChI=1S/C18H21NO4/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11H,19H2,1-4H3
INCHIAUX=QSAMWSFELUCKOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213908
SCANS=2425
55.025532	45.887733
70.033745	50.50964
77.041847	186.098709
79.04557	55.680538
79.057114	224.048019
89.040634	70.938904
91.056763	281.060577
92.050713	56.017033
93.05999	162.807175
94.042778	80.555374
102.047073	67.365433
103.055672	204.293884
104.051376	309.083862
104.063301	46.645214
106.067207	424.086395
107.05294	87.346634
108.045975	83.470184
108.081779	84.909264
111.044182	73.276749
115.055626	123.914017
116.050438	695.406067
117.052979	47.834209
117.058212	876.169495
120.055305	42.055904
120.07991	83.194572
121.052292	288.809845
121.065781	264.780243
124.05246	43.388073
124.075775	99.622353
127.05378	88.059807
130.065491	486.482605
132.044479	288.968323
133.028351	54.004616
133.052887	1046.748657
133.066086	74.905701
135.044418	71.924728
135.067657	48.558533
136.076157	517.163635
137.060669	92.999413
139.054169	109.948807
139.07457	52.715958
140.049011	72.475136
141.070892	132.129059
145.050705	59.809296
146.063217	81.876076
147.067978	262.888916
148.05368	53.119579
148.075851	2578.092529
149.085892	46.032372
150.090775	321.963776
151.075073	93.827827
152.062241	417.730865
153.056366	79.382736
153.069931	600.845642
154.06366	137.355011
155.049896	236.38089
155.072266	146.496552
155.084793	41.491489
162.06633	63.280949
162.090973	406.826752
165.056137	55.565063
165.06929	268.480347
166.059937	101.722786
167.049133	55.622738
167.072159	325.562012
167.079712	43.237427
167.086639	119.221062
168.056442	203.121506
172.074402	139.13176
177.05513	39.427258
177.068283	63.606663
180.05748	160.25499
180.081741	144.273834
181.06395	565.905457
181.086472	226.941162
183.04454	89.411636
183.067963	430.8013
183.080338	99.597549
184.053162	101.597382
184.085434	63.218849
187.097504	38.439247
192.080368	54.985798
194.059311	42.964642
194.07164	40.084763
195.066147	81.899208
195.079941	127.146309
195.097443	35.639496
196.050919	64.405502
196.070099	76.234459
196.075531	82.763786
197.059158	160.772598
197.084503	128.560471
198.066055	344.47998
198.091385	383.82547
200.069061	166.29245
207.068207	92.041039
208.052597	114.226379
208.075958	155.51442
209.057404	164.663406
210.066116	185.805099
210.091751	268.265167
211.074234	95.287277
211.077164	197.632812
213.090958	286.984283
220.073212	43.464954
222.057419	71.205444
222.065536	36.805977
222.08815	85.041245
223.07756	83.107361
223.099731	104.545815
225.07724	244.11322
225.090775	483.677643
226.061859	143.503738
226.087296	869.51123
227.094391	157.482056
235.0728	44.774708
236.052795	40.11235
236.074295	100.584427
237.053726	152.478714
238.08699	398.418304
239.060989	117.654449
240.067139	57.047131
240.102783	487.478027
241.086166	274.540131
242.118637	482.270233
251.069305	72.878113
251.095444	76.842636
253.0746	198.299667
253.086746	423.677673
253.107895	244.972824
254.053162	66.270752
254.081497	998.341919
256.137726	46.44754
258.112122	326.964478
268.088776	100.129555
268.097534	612.55542
269.079865	350.02597
269.098663	41.287956
270.112274	3130.992188
270.125824	45.378941
271.084167	339.617584
271.123535	65.714432
282.111877	48.615166
284.127899	278.884949
285.13623	2630.119873
286.107574	7125.806641
300.124512	122.436386
301.12207	84.641037
301.132538	1594.212036
315.146027	41.472424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213909
PEPMASS=482.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=515141-51-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213909
SCANS=2426
39.035782	72.38205
41.050331	108.40847
42.0453	208.776306
43.052834	463.30191
55.062141	1351.153198
56.057011	4688.551758
56.95541	36.53793
58.072384	199.49559
65.045586	54.925907
68.054199	55.260963
69.074593	1151.52063
70.069893	9068.662109
71.072227	264.330994
71.083618	39.628597
72.084808	447.714783
77.043274	42.472836
84.084	4605.252441
84.090057	118.982506
96.083	381.98877
98.098541	16570.714844
98.10463	138.256012
98.109299	158.394226
106.042313	37.262459
111.044968	58.737965
121.06768	100.988327
244.994461	84.374809
312.013275	31.793886
355.03006	113.03186
381.011505	47.277431
381.045593	153.163254
382.017365	99.808212
383.024994	479.275879
383.0401	115.216751
383.055634	67.662529
396.036316	155.969894
411.056854	741.519226
412.053528	69.158531
413.054321	162.094696
440.079529	33.574703
452.114716	70.782158
482.129822	4716.046387
482.152283	86.33007
483.110504	87.97522
484.154724	33.32111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213911
PEPMASS=366.985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCV-295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(c2cccc[n+]2[O-])c2cc(Br)c(Cl)cc2O1
INCHI=InChI=1S/C15H12BrClN2O2/c1-15(2)18-14(12-5-3-4-6-19(12)20)9-7-10(16)11(17)8-13(9)21-15/h3-8H,1-2H3
INCHIAUX=YUEQBWZPZJXBHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213911
SCANS=2428
26.020605	98.0
32.48838	126.0
43.028877	86.0
44.060646	118.0
50.024155	111.0
56.056957	92.0
57.572998	23.0
65.044701	116.0
67.710693	121.0
78.037918	745.0
80.053177	812.0
84.962288	109.0
92.0522	350.0
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104.049065	102.0
105.046455	389.0
106.030434	103.0
107.076065	31.0
111.986977	68.0
112.008583	211.0
114.005318	90.0
117.060699	72.0
118.064369	233.0
128.003494	73.0
131.063614	115.0
133.843552	37.0
145.079086	104.0
152.06218	55.0
154.065796	2121.0
155.061813	150.976929
165.01033	120.0
166.063126	156.0
177.032181	79.0
180.045746	89.0
180.080765	488.0
182.05722	284.0
182.063965	45.0
188.026718	28.0
195.091187	113.0
202.035828	164.0
202.069305	108.0
208.07605	256.0
209.067856	129.0
209.965836	133.0
214.040192	168.0
215.037048	91.0
216.019791	677.593201
217.028305	2911.189453
217.930237	22.0
218.921402	76.0
219.02533	405.857147
219.046906	60.0
220.00798	50.0
228.018921	24.0
229.004227	99.0
229.028412	392.0
230.020218	62.0
231.916992	197.0
242.027893	138.0
242.038116	153.0
243.034485	185.090714
243.044327	847.909302
245.973312	100.0
254.031479	89.0
258.056854	449.0
259.930511	70.0
259.988739	85.0
260.977875	564.0
262.97757	277.0
269.948792	74.0
278.944092	261.0
287.943085	434.0
289.939087	148.0
289.948914	25.0
294.939209	87.0
294.947296	137.0
295.649017	56.0
295.932648	33.0
295.947754	2617.619141
295.960632	342.566467
295.976044	66.0
296.944763	50.828934
297.799866	44.0
297.944427	1495.666626
298.081818	38.0
299.069641	58.0
299.164734	37.0
303.015533	68.0
306.951508	85.0
307.948029	320.0
308.93866	74.0
309.92868	151.0
310.948853	93.0
310.973785	29.0
321.959778	406.0
322.952148	113.0
323.957733	87.0
326.322479	32.0
332.95108	144.0
334.958496	113.0
335.964722	708.290039
336.960632	169.66571
336.973267	1953.334229
337.628418	84.0
338.318512	21.0
338.969727	1205.110718
348.974304	62.0
349.946808	203.0
349.960815	79.0
349.981384	102.0
351.956299	258.0
352.150208	41.0
366.985413	175.0
368.984314	71.0
565.873413	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213912
PEPMASS=426.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-67657 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCC#Cc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1CCCc1ccccc1
INCHI=InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2
INCHIAUX=QSUSKMBNZQHHPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213912
SCANS=2429
91.056885	2754.894531
93.060234	102.18174
278.109222	610.239319
304.12439	199.682175
308.120117	1216.930176
396.187042	425.869873
426.19632	1365.275146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213913
PEPMASS=603.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4449096 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CCCc2cnccc2)cc(OC)c1OC
INCHI=InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3
INCHIAUX=FPYPCCMYCGEALM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213913
SCANS=2430
43.029236	136.568176
79.057701	197.070816
81.074066	282.440002
84.083038	96.454865
91.056702	2352.441895
92.051476	343.984406
93.059685	1397.545166
95.0886	105.83728
106.066231	850.935364
119.072784	64.623207
121.101364	130.888321
122.035912	181.041321
123.078735	131.801117
124.052223	223.301743
128.071548	265.431732
133.087906	102.120438
134.092941	98.952057
139.075684	768.921387
152.046875	587.516785
153.088577	45.122265
160.110962	140.699921
167.069717	964.269531
174.128204	131.51976
185.079269	75.521301
195.052887	212.80983
195.064789	21532.160156
252.174789	10446.878906
254.189224	89.331505
307.13736	32.957516
324.141968	150.710678
603.306213	769.346619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213914
PEPMASS=509.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CL-329167 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(cc(C(C)(C)OC)cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H32N6O2/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28/h7-10,12-18H,5-6,11,19H2,1-4H3,(H,32,33,34,35)
INCHIAUX=XZCUIMYYMKTCBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213914
SCANS=2431
46.68327	125.911263
67.046959	205.252548
77.042816	2506.695312
77.05423	58.463303
79.057983	2869.021484
80.053085	3615.884521
84.083054	122.744873
104.051094	325.410431
105.072044	40.503418
115.05407	213.546127
116.049522	148.217606
117.058296	440.674072
127.054092	263.705658
128.062744	102.192825
129.045212	2248.104736
129.069458	159.037537
139.054153	99.740616
140.050049	1416.993164
142.051895	95.740616
147.056961	103.955627
151.053726	1371.432129
151.068954	89.629692
152.050278	131.328522
153.06955	4538.40625
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160.075623	2051.970703
163.053589	626.980408
165.056061	115.55204
165.069443	2192.340088
166.064224	600.056274
167.072662	1857.171509
168.069473	293.517578
169.063873	76.536697
177.056992	256.134766
178.064987	5011.618652
178.077896	1610.845093
179.058121	456.912323
179.332748	33.596413
180.04364	111.396744
180.069412	175.851547
180.080811	23000.900391
180.095047	275.129395
190.065079	5619.740723
192.068085	5229.8125
192.080444	7053.70166
192.101578	90.696243
193.174927	36.718433
196.075653	412.587219
200.093933	291.274719
201.102997	130.321686
205.075714	4080.113281
205.093857	44.918098
206.083267	11367.168945
206.651016	26.248291
207.019241	78.406319
207.028564	68.804443
207.037292	73.755966
207.072083	305.255127
207.091965	140960.671875
207.108643	4288.59375
207.182693	15.303753
207.322113	15.055463
207.849396	33.077648
207.903748	15.381401
207.921066	49.58532
207.949387	53.359215
208.042633	28.762802
208.078125	265.759705
208.103546	227.841965
208.118668	110.603256
208.169525	12.66297
208.281433	41.911259
208.29718	29.011093
208.521683	22.33703
209.082489	70.811424
209.088593	236.680664
209.469269	23.144203
229.133041	226.68515
235.097778	4681.327637
243.14888	25758.576172
244.17186	66.077644
245.127762	943.552612
275.17511	39094.574219
275.195374	190.627106
434.223633	1391.359863
449.227905	39.492329
466.249359	1237.282104
466.267426	104.252541
477.23996	380.138031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213915
PEPMASS=493.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213915
SCANS=2432
64.219109	85.0
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235.131561	48.0
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286.078705	11.0
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333.20163	87.0
343.22702	95.0
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433.249786	88.0
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491.30658	84.0
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492.229553	99.0
492.355011	32.0
493.261505	63.0
544.260986	11.0
574.088989	11.0
1051.552002	11.0
1276.781616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213916
PEPMASS=515.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilnidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
INCHIAUX=KJEBULYHNRNJTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213916
SCANS=2433
69.885757	11.0
83.053391	245.0
84.788681	11.0
91.056694	594.0
93.070892	89.0
95.087646	100.0
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109.066246	112.0
111.043312	105.0
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115.052689	205.0
115.062531	74.0
117.070778	3082.676758
118.468468	40.0
118.827713	37.0
178.768799	11.0
197.081558	64.0
232.09726	54.0
235.095444	35.0
239.19986	12.0
250.146362	90.0
261.067505	197.0
267.166473	107.0
273.984192	54.0
276.082733	54.0
277.054901	342.0
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277.295776	47.0
280.453644	14.0
285.051575	60.0
323.098938	82.0
337.1138	160.94545
337.119781	101.0
353.197296	67.0
354.109955	89.0
355.518158	49.0
366.544647	11.0
373.235291	74.0
381.101868	382.0
384.050781	13.0
384.158508	43.0
399.117432	86.0
448.308472	11.0
471.189667	73.0
499.356659	82.0
510.902832	11.0
515.310791	159.0
516.184692	55.0
516.336548	186.0
517.315369	92.0
517.359314	56.0
548.195984	11.0
929.197449	11.0
1081.013794	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213917
PEPMASS=411.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alpha-Mangostin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)C)c2c(cc1O)oc1c(c(O)c(CC=C(C)C)c(O)c1)c2=O
INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213917
SCANS=2434
55.02639	321.0
69.002251	387.0
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79.057129	102.0
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160.040863	99.0
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184.052948	104.0
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187.042267	173.755432
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214.06163	111.0
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219.03064	105.0
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225.047516	120.0
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235.078583	106.0
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241.046173	220.0
242.057541	107.0
243.06073	367.865723
243.068451	211.0
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269.043793	104.0
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271.074402	109.0
272.068329	3135.037354
277.08667	1029.0
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281.041504	145.0
282.055817	692.340454
284.032196	2523.256104
293.045471	658.40509
293.522156	99.0
294.0896	414.0
295.063293	119.0
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297.039001	2700.499268
297.061279	128.0
297.071472	147.781067
297.079193	215.204651
299.055084	15573.0
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304.074524	245.0
305.08017	574.0
307.058594	999.971191
307.072052	198.950516
307.270782	151.0
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309.115387	163.0
311.04303	173.0
311.055267	994.980713
313.069824	384.0
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319.096283	268.0
322.073273	333.237946
322.084839	3140.071533
323.101166	293.259186
325.073059	2084.705566
325.984955	100.0
327.124268	163.0
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340.094666	715.606995
354.639191	154.0
355.099609	204.0
355.11792	47869.0
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403.228943	107.0
411.17572	234.216217
434.087097	123.0
451.670135	136.0
476.15976	137.0
595.570801	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213918
PEPMASS=437.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-633 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
INCHI=InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)
INCHIAUX=JFCXCBBSUORTNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213918
SCANS=2435
41.037392	255.0121
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59.050884	107.409279
65.038559	81.026802
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70.028755	1002.338928
70.066208	149.003815
71.012772	224.404388
72.080612	5195.293945
80.013405	189.40567
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86.569397	11.835567
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110.02372	2599.233643
110.059608	182.750259
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112.0858	143.692902
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120.044334	34997.695312
120.053284	111.666695
120.780762	27.129126
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124.075462	235.785568
127.085106	156.412888
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137.014145	42.959793
137.070892	101294.789062
137.085663	775.677917
137.238434	36.808762
137.411194	153.115723
137.418716	78.088921
138.001129	19.520103
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138.055862	314.945099
138.144012	21.479897
138.472321	24.253351
138.858276	33.897678
141.101395	161.196136
142.050446	337.791748
142.084656	323.482208
152.070602	4436.492676
156.065186	5106.751953
168.699036	58.323967
170.08197	640.787537
173.092758	94.377579
184.060913	1647.734009
187.105865	200.4384
198.075714	1081.386719
202.071518	215.164429
205.096146	190.143723
223.107574	173.795364
237.121857	1111.586548
248.142258	201.417786
255.133759	2291.021729
283.127869	813.9021
283.358795	20.479897
301.139709	8960.456055
320.124176	724.125244
338.134796	464.777069
437.201172	1365.235474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213919
PEPMASS=371.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1
INCHI=InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)
INCHIAUX=VSWPGAIWKHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213919
SCANS=2436
42.033192	2487.980469
44.048771	118.211555
54.033859	98.451424
56.048939	1141.740112
58.064659	1147.331177
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114.103828	102.37204
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143.058777	130.675232
185.069763	47.442966
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201.047501	90.482841
227.064285	247.349655
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243.056213	39.34864
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271.049652	156.667526
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272.056213	122.40155
314.098267	473.929749
371.15387	8852.880859
371.172638	216.407333
372.925842	10.664616
373.149292	173.641891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213920
PEPMASS=308.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buflomedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213920
SCANS=2437
41.037571	154.287476
55.053787	97.838417
69.033157	769.961426
70.06498	537.810181
71.0494	171.258926
72.081276	78.645363
77.038223	255.356262
80.049187	105.322189
86.059395	268.095398
91.05394	539.475098
92.024811	120.999672
93.071228	131.612595
94.040031	127.710251
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103.052765	311.229065
105.070953	143.775146
106.042267	185.839066
109.028687	102.999672
119.048454	153.741074
121.064163	795.485413
122.037621	92.418884
123.080688	293.25827
133.0634	91.03212
135.079895	137.484421
136.051163	540.987671
137.02269	675.782593
139.0728	203.77449
140.106873	1012.368713
150.032425	141.129791
151.078247	214.064575
152.047943	509.337067
168.074081	128.419861
178.061523	207.70993
179.107498	99.968201
180.040817	433.189178
181.086639	679.936707
191.106445	90.806297
195.064819	2873.961426
195.10434	167.480759
209.116455	262.130127
237.113266	3787.346436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213921
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GALDANSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213921
SCANS=2438
39.021538	55.709717
41.038044	123.777664
42.028255	54.616779
42.033024	1441.665283
53.038223	1371.884521
53.04467	39.195835
54.033409	3922.17627
55.01741	125.877647
55.018963	84.702835
65.0382	129.330856
67.040009	131.077957
67.052994	91.14753
68.0494	3544.683838
68.057419	51.848679
70.028015	123.784645
77.037964	201.994812
80.049492	6312.388672
80.056801	86.95015
81.045547	250.476227
81.059135	155.725998
81.06469	49.256512
82.065247	112.76889
83.060287	721.049255
83.066818	90.019806
91.05307	183.562531
94.065056	565.390686
95.044167	54.783516
95.049492	38.825783
95.060524	45049.023438
95.072044	613.099182
95.080696	26.302214
95.116707	31.257896
95.342331	66.901299
95.695786	26.880848
95.935272	21.521873
96.045715	45.36314
96.056335	159.497025
96.067696	3525.795166
96.078644	92.477097
96.646629	25.58779
97.082291	58.621548
103.054375	61.411026
104.04953	71.61319
109.042564	53.329754
109.075722	218.399551
115.054268	342.870178
117.056793	70.02021
117.069237	131.197968
118.064171	163.867996
120.068939	118.891029
121.076187	5464.01709
121.088051	46.183453
122.060173	50.839634
122.085793	102.655045
127.050804	22.391909
128.049759	320.839355
128.060745	71.451591
129.07074	79.031281
130.067734	156.475159
131.072266	279.357788
133.074448	50.896126
135.090927	209.173523
137.072098	229.26091
142.063843	101.216805
143.072617	610.021973
143.087479	31.697689
144.080704	8234.6875
144.093628	82.536346
145.075989	86.442863
145.089722	98.61924
146.096588	310.596619
149.070984	15374.375977
149.07901	166.70546
149.084198	103.120773
149.091675	28.263779
149.730209	21.313303
149.961823	23.231224
152.061752	48.20528
154.068665	114.334221
155.072403	151.841293
156.078445	75.598076
157.086594	243.184677
157.091949	53.20961
158.097168	774.254456
167.072983	345.692535
169.088989	285.568329
170.0961	2026.320801
170.104584	61.389771
172.076233	301.759186
172.111465	99.239265
180.08046	253.084839
182.09671	609.967712
183.066788	869.540527
184.076416	162.784943
184.112595	442.954315
193.08609	96.172043
195.098389	81.578377
197.083252	46.014973
198.091049	4024.102783
198.104126	130.25676
199.088745	112.858849
199.114792	50.244095
200.106644	5259.025879
208.111145	122.516113
210.089066	62.863693
212.107117	824.332764
219.090179	28.631048
220.100067	91.344795
220.107574	56.169277
224.106628	104.635475
225.134171	61.03886
235.122925	198.764771
236.106079	1460.084595
236.125381	43.543251
253.132126	62.785709
254.135895	68.266739
254.139679	79.492935
266.166718	173.550125
276.148682	606.251831
293.795776	22.849178
294.143127	64.568481
294.159973	19466.339844
294.171295	95.966728
294.180817	150.449356
295.179382	52.996418
295.25769	21.497919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213922
PEPMASS=315.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorcinadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2
INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213922
SCANS=2439
91.038612	58.278656
91.046104	103.578537
91.054253	5224.0
91.061783	283.78183
115.054253	9634.378906
115.062531	298.232147
117.069862	20525.449219
117.081917	308.416992
117.135262	21.637081
117.989471	14.596831
118.417152	11.780463
199.074081	70.995483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213923
PEPMASS=306.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213923
SCANS=2440
39.022041	96.741898
55.053539	221.848907
67.04203	205.082352
69.045311	167.149384
77.037796	125.372902
80.048805	63.485378
81.044624	1482.740601
81.058708	58.443691
82.064545	473.090332
82.070007	79.634361
92.049942	84.987015
104.049835	945.741272
109.076035	2054.795166
120.044609	568.484009
130.041794	36.210022
198.091873	1969.095459
306.161163	123.24334
306.167969	40.353886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213924
PEPMASS=370.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213924
SCANS=2441
42.032616	94.340599
43.017944	50.871227
56.013557	26.626881
56.049023	396.81015
57.033321	45.551201
68.049614	119.115143
69.992126	21.777765
83.072037	157.582504
84.046738	65.144669
109.043449	36.396503
135.060593	65.639214
163.016922	59.872005
178.104248	67.406143
180.119247	615.933228
180.127731	44.430683
191.012665	88.720917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213925
PEPMASS=362.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoxdiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1
INCHI=InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2
INCHIAUX=PXZDWASDNFWKSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213925
SCANS=2442
44.048771	352.0
44.525414	11.0
45.677265	11.0
55.05262	186.0
69.070129	258.0
70.06562	708.0
70.704811	11.0
98.037651	45.0
98.096657	13658.0
98.109016	124.0
98.6716	11.0
99.215271	21.0
99.453209	25.0
99.748543	21.0
99.829468	11.0
100.068138	14.0
104.063339	12.0
287.221283	11.0
339.164581	11.0
354.348511	11.0
404.683441	11.0
412.097717	11.0
445.552002	20.0
574.562134	11.0
683.903687	11.0
706.162659	11.0
819.400879	12.0
824.2995	11.0
875.370605	11.0
949.552734	11.0
999.179871	11.0
1052.71875	11.0
1068.594727	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213926
PEPMASS=443.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2
INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213926
SCANS=2443
55.018311	116.327034
55.053978	25.453205
67.053528	123.522781
72.082535	136.225357
77.038857	682.201965
79.054337	1413.440796
79.061745	61.030128
81.033035	30.985317
81.069374	377.913727
84.043983	59.807083
84.081223	37.273914
86.096336	113.019402
91.054817	486.76297
92.064392	26.072029
93.06881	58.295177
95.04895	54.569859
95.085335	497.985107
95.090179	61.994537
98.060425	65.955452
98.095734	145.66748
103.05407	1735.736206
105.034607	69.921677
105.04158	42.570816
105.069801	6226.706055
105.082321	87.364929
105.204681	23.963205
106.079185	36.796135
107.049171	2736.575439
107.064735	21.409363
107.085701	173.707748
109.064163	678.008423
109.101013	318.791412
114.128044	423.204529
115.053474	93.375771
117.06942	213.442871
119.04863	150.968735
120.056793	608.827026
121.059288	28.312487
123.044403	359.6026
123.080055	235.600555
124.113457	68.135567
126.091393	166.566925
131.04863	498.234283
132.897888	32.170631
133.064346	789.17334
135.043625	44.253735
135.061218	33.722855
135.080643	9137.285156
135.090836	157.547379
135.100937	57.635815
137.059357	73.872139
138.063873	57.177887
140.107086	192.170197
145.063507	122.475464
147.043427	85.46328
148.051376	400.069519
152.100494	22.106787
152.10701	784.919434
161.068451	95.335724
163.058075	43.976803
163.075073	17875.773438
163.09201	164.081802
163.915497	19.50211
164.01445	14.95505
164.036926	39.96323
164.239685	28.650484
165.112366	25.203951
168.102066	597.629517
180.101654	449.637482
222.148544	1437.858398
279.204834	35.226868
281.22229	902.210083
281.239777	22.906433
307.236053	143.71048
443.29071	6298.836426
443.31604	35.479622
443.360016	19.641201
444.324829	90.889534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213927
PEPMASS=300.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRENTIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2
INCHI=InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIAUX=JHBWYQRKOUBPCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213927
SCANS=2444
58.959579	32.814796
65.03775	68.055634
67.054771	20.239185
77.038292	366.144714
92.049942	162.318466
94.064476	214.637421
94.070526	47.861347
95.049477	131.547729
96.00222	174.612747
108.046371	17.837217
110.059525	162.852051
111.014046	511.921295
111.026527	36.172161
120.046356	140.649979
121.063126	23.41082
122.060822	50.937931
123.996986	75.956696
133.039597	92.315987
138.024384	2146.951416
138.031738	25.025024
138.039886	12.33576
139.007294	22.976444
139.022034	207.156845
149.016586	44.064178
150.024307	348.194702
152.016174	12.998239
154.031113	108.135017
164.002975	101.114594
166.019547	4433.396973
166.03627	17.536055
167.039734	17.753157
167.14798	11.817372
168.015396	118.074448
178.01326	32.676075
179.027939	39.217354
181.043121	7192.15625
181.054153	34.176903
181.06105	111.645775
181.766708	11.491683
181.955551	10.724266
182.03952	58.630264
183.040497	192.852737
191.99762	67.014549
192.008423	35.048988
207.021896	590.207825
208.01915	19.65118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213928
PEPMASS=415.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9061654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2
INCHI=InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2
INCHIAUX=JMNBNUMMQJHTOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213928
SCANS=2445
152.060226	88.684143
165.069748	6350.23877
165.085358	72.035614
166.096741	42.633877
170.05307	125.281631
183.060242	637.054382
183.080109	31.301344
185.076355	7076.855469
193.066299	243.402649
193.088165	44.932243
195.059479	515.09198
212.061432	65.59494
213.071426	15673.318359
213.086456	68.762642
213.093201	70.308983
214.092804	36.042862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213929
PEPMASS=357.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O
INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213929
SCANS=2446
40.018337	135.077744
41.038113	244.975586
42.032734	649.190186
43.016163	116.125725
43.054283	368.969788
44.048752	1007.711304
52.017532	92.574852
53.037613	327.460693
54.034	173.868073
55.02898	130.766754
55.053967	1957.616577
56.049072	760.280334
65.03833	6065.10791
66.033768	125.078178
67.01725	160.766327
67.029297	925.310547
67.041306	1611.87207
67.046028	178.739899
67.054543	295.698547
67.988922	38.018208
68.012939	9706.290039
68.049103	1831.272461
69.05677	702.147583
69.069672	921.052979
70.029266	133.790314
70.064949	17731.265625
70.075691	113.897835
71.601349	15.449133
78.033615	1845.812256
79.873032	29.239452
80.049568	3780.672363
81.045143	189.466476
81.060608	233.67659
82.028343	109.754768
82.065125	9902.904297
82.0737	152.544662
82.078789	86.928032
83.059525	154.239456
84.08091	6944.069824
85.0886	594.502441
85.100128	18.586849
85.571877	10.287428
92.049576	21983.677734
92.058296	185.197693
93.033493	409.689026
94.028915	244.562439
94.065178	2958.821045
95.060043	645.157654
96.044273	15537.984375
96.080498	124.485542
97.523369	31.377169
98.096512	35030.25
98.109016	144.305206
98.113617	86.053757
98.184334	10.287428
98.653992	39.814308
98.663795	38.97023
98.774376	35.802315
105.043892	162.245239
108.044258	1236.669067
108.05603	128.652603
108.068329	3836.092773
109.076111	12610.966797
109.087044	409.627319
110.060066	5951.541504
111.102577	136.281219
112.10463	106.299423
119.061493	1581.390991
120.044144	6029.000488
121.076256	1807.156128
122.098137	189.74234
123.019096	230.712143
132.081558	262.945801
133.089111	422.454071
136.063858	162.053757
136.111862	286.645966
137.071274	2757.280029
138.055069	282.413147
147.056824	337.7659
148.038483	1535.987671
148.073883	355.430511
150.042938	649.429626
161.084457	112.32341
163.12381	128.059967
165.066116	17347.720703
166.201859	23.538874
187.000458	29.832512
191.117081	104.401154
192.126984	195.496674
193.133316	34402.039062
194.399094	20.347399
357.191315	497.166199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213930
PEPMASS=363.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mexazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12
INCHI=InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)
INCHIAUX=ANUCDXCTICZJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213930
SCANS=2447
77.037743	88.504211
98.99865	52.154606
105.058556	105.736977
113.015541	103.735451
122.999725	40.488834
125.015457	217.799957
129.717438	12.860751
130.051575	29.719564
133.05072	95.280746
138.007919	23.785454
138.994263	81.872704
140.026352	1729.382568
142.0233	180.551636
150.010376	496.709717
158.045395	76.889366
165.021133	518.785583
166.006256	240.910706
168.021606	46.894714
178.004349	100.545624
206.085648	48.245613
214.039505	91.59845
227.04895	97.161659
241.053482	99.65979
242.061874	63.09705
269.047516	75.17762
276.02124	57.470783
276.030548	61.810211
277.028503	181.237656
277.037628	94.954758
278.014648	57.603962
279.030792	64.892227
305.024048	6679.419434
305.03656	99.577866
305.048309	34.690914
305.061188	43.603256
307.021301	1153.776123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213931
PEPMASS=413.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162162 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1
INCHI=InChI=1S/C18H18Cl2N2O5/c1-26-15-5-2-10(6-16(15)27-12-4-3-11(23)7-12)18(24)21-17-13(19)8-22(25)9-14(17)20/h2,5-6,8-9,11-12,23,25H,3-4,7H2,1H3
INCHIAUX=JXKGTOUCNDDMOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213931
SCANS=2448
55.017796	195.587296
65.037704	173.457001
67.054153	478.793213
77.038307	583.339722
80.024498	78.362289
93.034523	217.499557
95.049995	331.52652
108.020363	615.93573
123.043892	2213.053467
141.055115	426.042542
151.038834	15637.201172
151.050049	1137.337158
204.956497	105.58992
217.085556	114.407463
235.096588	9525.300781
235.11647	47.702858
329.013641	136.47348
413.065765	184.36142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213932
PEPMASS=418.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-80556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1
INCHI=InChI=1S/C21H18F3N3O3/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30)
INCHIAUX=CQSCBORSOIETFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213932
SCANS=2449
55.054951	15.251068
65.038368	26.393068
67.041763	26.647537
67.05423	75.176559
107.028053	39.597076
134.038376	42.106613
140.039978	16.488268
146.039948	120.427086
173.052338	50.113338
181.048706	17.250401
201.044678	15.163204
219.057175	19.930096
227.051483	16.525799
252.071259	11.950047
258.053223	18.531216
261.064575	21.601538
263.096893	16.813517
273.065216	13.377236
274.041168	33.917274
274.047821	141.073654
274.05307	21.943369
275.063324	25.439716
287.076965	25.549368
289.0737	18.51144
290.066315	109.495956
291.064667	14.377188
296.075317	78.12384
296.08606	12.555529
299.079651	17.266922
301.05304	53.57766
301.059479	273.317749
303.073059	126.320381
304.080627	13.713588
310.101074	12.050527
312.094604	153.305603
315.06723	50.538628
315.074493	1023.363953
315.080292	21.6943
315.090027	18.875093
316.082672	92.211792
317.054688	22.423426
329.092133	15.13412
332.093353	19.610556
332.101379	152.597015
333.100922	33.460266
337.111145	15.624808
337.116058	57.90884
339.109619	14.589562
341.047577	14.755961
341.053802	292.629608
341.060455	20.915129
341.088501	28.327032
347.063202	29.088638
355.101837	11.863944
355.107544	21.696581
357.121582	2483.743164
357.149811	14.356536
357.163971	12.328147
358.073273	22.763018
358.078918	60.780819
358.087402	20.20886
358.121765	85.142265
358.139221	19.122931
359.066711	31.107313
376.089813	148.226761
376.100067	31.459621
383.103638	15.512444
400.128479	15.566261
401.10968	48.930584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213933
PEPMASS=357.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1
INCHI=InChI=1S/C21H28N2OS/c1-16(24)21-20(17-10-5-4-6-11-17)23(15-9-14-22(2)3)18-12-7-8-13-19(18)25-21/h4-8,10-13,16,20-21,24H,9,14-15H2,1-3H3
INCHIAUX=NLHSAORUHYEBFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213933
SCANS=2450
42.033188	560.59259
44.980854	103.507912
56.049217	176.877457
57.056686	202.557419
58.043961	33.001945
58.052979	110.28466
58.064781	47746.734375
58.073982	527.573059
58.533474	21.696505
58.763283	24.494619
58.769436	24.038612
59.062531	216.844604
59.288326	16.858496
70.065002	131.146027
72.080963	1859.310913
86.096443	3176.98999
86.109169	117.416862
94.064995	724.483276
109.010643	90.888054
118.065392	85.300026
130.066727	220.133301
131.073593	185.8694
133.086258	21.860062
136.022034	317.039337
137.028885	637.856689
149.028702	386.187073
152.053406	840.548706
164.053024	272.48761
164.059738	36.575954
178.067749	134.244003
209.110626	142.829193
357.198975	116.744339
357.206818	17.801569
358.19693	41.895744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213934
PEPMASS=416.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213934
SCANS=2451
43.017555	130.411316
60.043823	62.778984
61.011211	65.807915
91.0532	35.391766
93.057144	47.454746
95.069344	55.368587
115.055061	63.635571
121.065117	69.448341
131.048767	37.819523
147.043564	42.319233
153.038025	66.158371
158.059738	42.786629
159.043213	36.366833
160.073486	49.255348
165.07756	47.174862
168.048065	55.177952
176.07103	82.893318
179.070602	41.772118
181.085831	69.926598
192.052185	66.537903
193.084442	66.559326
195.046844	50.083149
195.083984	44.524204
200.081238	37.370632
203.094742	39.466553
205.086014	52.055805
207.080566	39.051407
207.100296	88.715027
208.086533	45.876045
209.056458	48.452908
220.088013	74.415489
234.113647	302.364563
235.075394	43.073383
236.082443	82.499718
236.106873	57.270782
238.058884	52.053135
242.08876	41.434071
245.10173	44.069599
248.082916	67.957596
250.09816	78.721176
251.072632	38.226212
251.094925	40.632309
251.104538	212.728683
251.112564	93.828644
252.081787	36.756199
255.103073	93.667282
256.100494	48.569916
263.072144	83.053322
263.094391	55.334591
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268.05722	37.916771
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271.133728	62.114285
277.086853	54.627796
277.11142	52.766777
278.098572	67.198837
279.06427	39.548851
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280.109955	98.816849
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281.079132	43.706978
281.116364	282.998901
282.123291	775.42334
283.073486	51.413666
283.081238	115.026016
283.095306	60.563362
283.119537	74.8685
284.129364	190.903275
286.06665	88.183937
286.146088	210.876572
293.103882	37.664989
294.085358	35.333176
294.112061	109.534058
295.075714	42.377644
295.097168	575.925781
295.118073	162.501358
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296.091797	132.626999
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297.113159	82.658646
298.101227	413.719696
298.139282	68.499207
298.145111	483.683289
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315.106842	47.841576
316.060852	35.28072
316.070374	55.041023
316.09549	51.494827
316.111908	89.062645
318.096405	107.228516
319.119934	56.619457
323.145233	52.81039
323.153046	38.455791
324.105713	45.861099
325.130829	51.708916
326.08902	262.313324
326.099731	587.317932
326.139435	531.227661
326.154205	42.891384
327.066406	116.076591
327.144257	596.462036
327.163574	39.346676
329.120911	433.235382
330.090515	72.868019
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336.126495	83.081573
338.103882	52.506081
340.10083	194.386581
340.15094	51.43898
342.094025	276.142303
342.104279	57.898182
342.120544	39.296864
344.089264	117.275505
344.098511	136.682373
345.116089	50.944717
346.108124	55.978981
346.147858	67.154633
353.126068	34.079094
355.115448	36.710674
355.126526	41.060253
356.132416	400.295898
357.115784	691.100586
368.094757	58.233192
368.151184	155.457916
370.144012	85.907684
374.142151	2008.033813
375.136902	36.249405
398.143341	103.040924
416.146423	60.921627
416.155975	190.478516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213935
PEPMASS=438.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213935
SCANS=2452
362.134888	23.128345
380.090759	23.930531
410.143524	83.233276
422.103638	25.823011
438.132874	135.290115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213936
PEPMASS=430.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
INCHI=InChI=1S/C21H24ClN5O3/c1-4-29-18(28)14-7-5-6-13(10-14)12-30-17-9-8-15(11-16(17)22)27-20(24)25-19(23)26-21(27,2)3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
INCHIAUX=ULQOBYILCHQFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213936
SCANS=2453
21.498787	46.620483
42.032787	206.715164
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56.047943	58.998817
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100.086914	4053.506348
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208.03894	600.105835
210.03035	1664.804688
212.027542	299.150696
217.041962	13.445321
224.072174	210.856934
249.065491	221.56192
261.049286	21.189758
267.088196	2044.685303
267.109955	59.03215
269.085632	257.908081
270.109802	157.012054
285.042114	1038.829468
286.036194	73.989769
286.052765	83.46711
289.06311	40.841492
303.056427	138.961121
310.038391	87.975975
312.032684	64.637512
312.130463	107.551193
325.074097	424.624329
327.065033	5044.023926
329.062286	772.140686
330.08667	85.769653
330.093201	106.331673
343.084412	243.260315
345.069519	47.087429
345.082581	47.271954
346.118042	535.143555
348.111694	2714.661865
348.133698	68.240921
350.103271	18.357529
368.102081	72.270088
371.114655	2083.034424
373.1073	4509.683105
374.104523	146.730118
375.102356	783.763733
388.142914	153.499252
394.184631	53.126492
403.130432	88.953102
413.134583	327.386597
415.133575	90.03537
430.165588	3693.040283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213937
PEPMASS=360.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propanidid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213937
SCANS=2454
72.080391	157.818893
94.062111	286.704468
108.044739	46.449677
137.083191	138.444092
159.042572	187.59581
230.094147	89.221359
231.064285	136.005096
246.086105	548.339722
259.095734	31.007164
274.14151	61.567326
318.130676	208.534607
329.164917	23.567369
331.173401	25.38871
342.166931	29.620081
360.176636	1435.797852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213938
PEPMASS=400.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11beta-HSD1-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
INCHI=InChI=1S/C18H14ClF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3
INCHIAUX=RLMHTTIIAURQCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213938
SCANS=2455
56.048824	102.123924
68.049118	807.516174
82.064896	575.94397
97.075882	354.055206
149.052917	125.312881
156.001572	471.451141
170.016785	533.849365
190.076996	4610.347168
190.090164	86.810631
190.764877	15.500205
218.109665	1597.451294
224.037979	2582.089111
225.046173	20190.605469
226.035309	693.600647
226.085434	85.063393
226.168213	26.375051
227.043121	3666.617188
238.054276	12980.292969
238.069382	161.788803
238.161423	33.875256
240.050629	2237.539307
252.069336	9338.328125
253.077408	37563.882812
253.097168	176.689987
254.067581	1259.571289
255.07457	6873.42627
255.094955	68.061348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213939
PEPMASS=348.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=86283-81-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3
INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213939
SCANS=2456
39.022041	107.358665
41.037651	259.226318
42.033321	99.830063
53.037354	180.054703
55.017685	875.195007
55.053928	3469.753174
57.06987	1598.607666
58.028488	13826.382812
58.035744	272.299805
67.054001	1453.046143
69.069832	1044.010498
70.0644	309.259735
73.053131	42.491856
74.060638	173.978714
77.038544	2017.385986
79.054359	4803.744141
79.740334	11.207516
81.069794	4009.581543
82.082382	97.09478
83.085686	3058.12207
85.064629	503.069092
86.060486	905.104431
87.043976	315.052216
91.054115	5180.009277
93.069977	10659.391602
95.049446	237.165771
95.085579	3931.693604
97.064384	269.675598
97.101082	258.809601
98.096626	407.787201
100.074974	371.548218
103.055122	268.826721
105.030724	120.357834
105.036194	101.60376
105.044243	64.264717
105.069794	6311.54541
105.815125	71.227966
107.085419	5678.211426
107.093567	213.370407
109.063698	354.691864
109.101234	755.693542
111.080078	331.295624
112.110321	116.924011
114.091316	4729.982422
117.069824	626.150757
119.048279	119.39624
119.085693	5370.529297
119.096626	64.07682
121.064026	742.551208
121.10125	3239.07373
123.08075	590.195007
125.09684	292.924011
128.061142	253.357834
128.105896	259.168274
129.071182	326.526093
131.085449	1601.766968
133.101486	4265.270508
133.113434	73.640503
135.080078	370.752228
135.11705	2516.101562
140.106232	951.367004
141.069443	485.215485
143.085541	1074.763916
145.101196	2650.824463
147.116806	2652.557129
149.09584	1002.363647
149.133301	219.772034
151.112091	268.749908
154.122269	712.55072
155.084885	485.582458
157.101715	669.253296
159.079483	131.01712
159.117111	1101.233398
161.095566	637.160217
161.132782	1716.085815
163.111496	1714.881348
166.122635	307.789154
169.099304	538.25824
171.116959	612.073486
173.095978	155.884766
173.133255	473.146149
175.111099	479.464752
175.145905	215.734451
177.127151	435.465576
178.119888	124.340706
180.13913	827.368042
182.155228	250.038406
183.115936	999.626221
185.096817	104.226303
185.13443	174.14386
187.147827	76.49102
189.127594	255.826736
192.137985	846.417114
194.154541	873.584106
195.117096	163.054703
197.133362	707.639099
199.113083	80.339874
199.148819	230.812103
201.12886	348.279358
203.181335	81.188728
206.154251	349.579987
208.169327	476.309418
211.110107	144.360321
211.149216	274.976227
213.163452	873.095459
215.141998	99.226303
215.179337	2458.46875
216.137909	98.943634
223.14653	278.870972
225.125916	428.741486
225.163147	879.015869
227.141678	144.243423
229.124496	106.963257
229.159073	121.51049
229.191406	471.177979
232.169266	699.039307
239.179077	3956.868652
241.169128	227.619217
244.178711	91.263885
249.164383	1552.419312
256.166992	105.848854
257.189545	4526.395996
257.200684	201.120087
267.173889	2479.850586
267.185486	260.01413
270.224945	151.380783
285.184784	878.163696
288.231232	1938.320068
298.216492	1055.342651
316.227966	332.79071
348.252991	41749.300781
348.273346	374.945282
349.444794	16.358664
349.598663	12.0
349.774872	14.566179
350.128601	48.811275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213940
PEPMASS=421.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desethyl kbt-3022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1
INCHI=InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27)
INCHIAUX=KJSPVPWIMGZXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213940
SCANS=2457
78.035362	215.819733
80.049271	1099.766357
94.029869	47.366909
105.044487	865.433655
107.061081	279.495789
121.065758	191.575043
122.005501	337.832794
123.014	344.352112
140.0168	88.201744
151.02066	132.0923
151.050522	114.705948
162.014618	79.912048
177.033264	130.693176
185.042557	106.382004
195.07843	133.9095
208.033096	103.431351
211.076202	108.710304
212.029999	90.339043
223.077438	240.418579
225.037506	149.105087
227.047882	117.89492
238.098068	465.512634
240.058563	572.551208
241.02919	184.122208
242.069214	119.731789
255.048187	197.169525
256.05423	858.415833
270.070709	481.337067
271.078369	1166.016113
296.075836	143.364883
298.091553	601.665466
304.076355	109.399132
310.089996	156.802612
319.090027	239.268219
330.080231	66.332657
331.087799	462.03891
333.104126	735.948547
336.103668	290.684753
347.083801	268.437744
348.108002	181.37561
349.103912	97.530045
359.084198	83.590134
360.093109	1118.029175
362.108582	3310.847168
363.078613	113.349785
375.11615	17262.462891
375.137146	107.339043
375.161865	38.810749
377.098694	155.829575
377.132294	11035.978516
377.149353	137.846527
403.11203	423.553406
406.098083	1553.561523
421.121582	10478.240234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213941
PEPMASS=512.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmetacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213941
SCANS=2458
41.190334	11.0
48.588387	11.0
59.042744	11.0
109.519585	11.0
110.998894	114.0
112.996773	116.0
129.742859	11.0
133.318268	11.0
138.993988	2593.0
139.002945	154.0
139.025177	125.0
139.989807	109.0
140.991348	476.0
141.831802	24.0
151.620499	11.0
159.078278	135.0
173.021439	737.0
173.027832	112.0
312.073395	112.0
314.068726	67.0
450.138733	60.0
483.317871	11.0
497.466125	11.0
513.102051	54.0
627.091125	11.0
751.921936	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213942
PEPMASS=371.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1
INCHI=InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)
INCHIAUX=VSWPGAIWKHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213942
SCANS=2459
22.864346	19.889557
28.551626	47.723553
42.042725	2625.97998
42.050076	59.299477
44.05748	36.561523
51.182438	17.714716
56.055367	792.176575
58.07066	1266.824585
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68.053062	76.39946
69.04863	28.550516
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70.059029	85.58374
70.069183	61209.125
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70.472137	11.204299
70.495216	20.480925
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70.540504	13.014602
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70.615692	19.317699
70.624489	10.828157
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98.060982	83.399307
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101.108704	48.58387
103.00061	51.495728
111.09185	359.834564
113.071823	33.866375
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113.108299	30949.447266
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113.124588	136.180084
113.84877	12.108041
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113.963005	14.125328
114.046722	27.339474
114.054878	16.620298
114.156799	18.398266
124.103119	44.224049
139.08989	101.443497
141.103745	129.730011
142.110413	37.338539
184.097031	38.648674
185.069504	31.321796
186.036041	197.057541
201.04567	71.98912
212.019043	210.68544
213.050003	43.654293
214.030762	27.757139
227.063507	83.308807
228.067719	44.042038
229.033417	77.469696
229.042831	550.085876
230.028625	90.432297
231.058258	265.981903
241.040649	28.095047
243.060898	91.891098
243.067688	25.548956
257.073334	42.762218
271.053345	477.976685
314.09436	229.563873
315.100586	100.245468
369.141663	127.312691
371.153564	7896.912109
371.178467	69.418549
372.182007	28.528952
373.145966	33.019535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213943
PEPMASS=308.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buflomedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213943
SCANS=2460
39.032578	965.178772
41.047207	959.747498
43.062389	197.858093
45.042534	149.525604
53.04443	159.048874
55.024055	113.592453
55.060356	528.128479
57.037796	144.137512
59.018349	114.469719
64.035561	70.870361
65.042892	471.253662
65.204605	50.193832
66.050735	491.830353
67.059212	123.518166
68.053291	499.415619
68.064941	197.179733
69.000587	238.361298
69.03775	5447.170898
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70.069313	6483.373047
70.074135	65.715416
71.05304	1968.878174
72.084587	1464.095581
77.041809	2787.552246
78.049591	728.795715
79.020775	170.806992
79.057236	2723.385986
80.052116	204.12114
81.036659	720.35614
81.073257	209.94072
83.053154	141.183426
84.083214	1697.64624
86.06189	1011.205017
90.04908	107.449257
91.056152	4693.015137
91.072815	163.070953
92.027908	270.456604
93.071655	441.485382
94.042656	555.574707
94.066963	155.357468
96.05867	1272.740723
96.082062	161.30011
97.090454	719.513184
97.969536	75.034492
98.061432	5821.52832
99.045059	61.270798
102.048019	279.420868
103.055397	1218.929077
103.065071	65.18322
105.035904	420.630371
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165.054916	1736.405762
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173.06105	126.3722
175.035782	65.616051
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177.091187	1058.568604
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178.073273	69.004761
180.041183	4764.628906
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189.055008	740.903076
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190.100296	110.949036
191.070068	3642.730957
191.106705	157.237228
194.093491	400.208374
195.064743	29275.951172
195.078705	254.208084
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203.069595	80.211784
204.078888	1100.58374
207.06604	92.19709
209.116821	1095.883667
219.101532	361.877258
221.118881	574.491516
222.088943	682.307312
237.111984	35697.59375
237.13266	179.260361
239.12114	44.971699
239.133942	65.634659
290.177094	257.491089
308.185333	46.549366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213944
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GALDANSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213944
SCANS=2461
42.042679	2194.922119
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118.064735	167.675659
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169.090332	81.300415
170.096252	2160.075928
172.075653	660.532288
180.079712	278.33783
182.095245	1035.93457
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184.000763	49.253643
184.112381	782.302734
193.085815	85.502068
196.111542	120.723511
198.091141	6164.66748
199.114914	156.14032
199.691742	19.164238
200.106674	7824.668457
200.125595	81.840981
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212.105942	1047.162354
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220.098633	139.877319
236.106888	2573.615723
253.131256	288.566467
266.165527	245.959518
267.169922	77.591476
276.148865	816.245422
294.142303	108.755714
294.160004	31809.828125
294.178986	142.456116
297.30661	38.164238
382.232208	40.760929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213945
PEPMASS=315.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorcinadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2
INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213945
SCANS=2462
65.042587	185.420181
91.056252	8820.09668
115.055092	15988.188477
115.066139	199.535614
117.046997	72.813576
117.070755	30622.166016
117.083008	56.986481
117.095505	55.00676
117.859818	19.186428
117.988503	12.091524
142.014786	101.450859
197.058975	129.837234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213946
PEPMASS=370.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213946
SCANS=2463
41.048878	59.193714
42.042183	357.150635
44.059025	85.266006
54.039017	129.886719
56.055279	2172.176514
56.060085	175.945709
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102.058647	20.612064
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127.052429	230.106812
149.074402	56.291611
162.059402	94.918335
178.103165	504.658051
179.112778	145.24147
180.118195	3049.522705
181.115372	46.202595
191.012527	567.578369
192.118622	336.239349
256.077423	73.366707
259.100159	88.853401
299.121857	51.276493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213947
PEPMASS=362.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoxdiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1
INCHI=InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2
INCHIAUX=PXZDWASDNFWKSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213947
SCANS=2464
22.193649	35.083473
35.109989	22.492126
39.032822	284.504974
41.046875	126.919792
42.042953	343.470886
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55.06023	2076.634277
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100.01001	17.172874
100.354622	15.864599
206.095184	62.044765
979.41571	10.74871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213948
PEPMASS=443.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2
INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213948
SCANS=2465
43.026295	134.75148
51.029793	42.7794
55.024448	394.735046
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57.039165	38.749699
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91.055832	733.065979
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105.035027	65.605499
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106.040527	65.633881
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131.050369	495.900909
133.064896	1591.822144
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151.07399	154.324646
152.106964	864.031311
161.060608	96.052177
163.075256	27848.113281
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164.377457	12.755449
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168.10289	822.904602
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192.138565	42.192432
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281.222015	698.647156
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293.219971	90.656044
307.233063	73.903305
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401.242157	61.114223
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443.271606	45.916809
443.291138	11352.96582
443.319336	123.122467
444.32312	86.900497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213949
PEPMASS=300.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRENTIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2
INCHI=InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIAUX=JHBWYQRKOUBPCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213949
SCANS=2466
39.166092	11.0
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989.903503	11.0
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1177.325073	11.0
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1210.319702	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213950
PEPMASS=351.994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182498-32-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br
INCHI=InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
INCHIAUX=MQBZVUNNWUIPMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213950
SCANS=2467
58.965424	97.131989
65.042557	149.406982
79.044212	115.441254
80.052177	150.412903
80.950989	53.827606
91.042686	603.462158
93.058929	1185.892822
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107.036888	43.780842
108.045639	270.477753
109.053406	1529.401001
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119.036949	247.140732
124.040909	99.022087
136.976227	68.625885
138.042953	239.370285
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154.036179	51.529762
155.045395	771.847717
169.95845	332.701019
171.976288	202.493561
179.065628	50.831184
197.955734	355.149414
352.18396	38.517345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213951
PEPMASS=400.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RLMHTTIIAURQCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213951
SCANS=2468
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255.803177	41.02478
256.246429	25.480911
256.368683	16.202276
256.917206	27.557268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213952
PEPMASS=357.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213952
SCANS=2469
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213953
PEPMASS=363.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12
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INCHIAUX=ANUCDXCTICZJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213953
SCANS=2470
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363.066986	338.482086
363.083801	42.868469
365.06427	53.220207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213954
PEPMASS=435.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162162 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JXKGTOUCNDDMOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213954
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162162 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1
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INCHIAUX=JXKGTOUCNDDMOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213955
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213956
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CQSCBORSOIETFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213956
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016213957
PEPMASS=306.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213957
SCANS=2474
55.059948	126.334129
65.044235	52.494476
67.046638	283.686249
69.049179	67.300468
77.042862	90.897263
81.047714	1509.820801
81.060631	118.404541
82.067886	382.440582
92.051033	97.350822
95.052834	69.552132
104.051079	951.909851
109.077675	1505.637695
120.045097	698.678345
198.091492	1658.344849
225.107513	40.213062
225.891678	10.604322
306.156036	59.618832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213958
PEPMASS=357.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1
INCHI=InChI=1S/C21H28N2OS/c1-16(24)21-20(17-10-5-4-6-11-17)23(15-9-14-22(2)3)18-12-7-8-13-19(18)25-21/h4-8,10-13,16,20-21,24H,9,14-15H2,1-3H3
INCHIAUX=NLHSAORUHYEBFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213958
SCANS=2475
42.042671	823.615051
43.025951	120.918694
56.055183	332.894684
57.06348	291.037933
57.98851	31.143181
58.030476	49.353725
58.062405	184.760406
58.07069	67538.59375
58.07988	1173.637207
58.292	199.634018
58.296738	94.632431
58.388596	40.26144
58.494831	21.651674
58.544819	23.617983
58.596222	22.800514
58.643009	37.957371
58.684124	19.896378
58.702114	32.280495
58.779224	22.454674
58.802689	21.31736
61.088284	21.58449
62.716656	10.167602
70.068665	61.570248
72.084473	2814.577637
86.098946	5566.320312
93.059616	111.3601
94.066887	1347.233398
106.074722	76.030128
111.026604	60.320442
117.058891	93.175735
130.06633	155.420181
131.073898	285.686829
136.021164	670.410706
137.022736	146.32373
137.029358	1181.296753
149.028427	270.664764
150.036285	157.090591
152.052307	1298.093506
164.052795	619.855408
209.108826	160.160324
357.199921	144.034653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213959
PEPMASS=438.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213959
SCANS=2476
410.146454	16.06155
422.106232	16.522682
438.132935	134.93042
438.143005	41.187443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213960
PEPMASS=416.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213960
SCANS=2477
43.027153	95.075775
56.055599	107.932442
61.015892	85.17881
70.032326	60.891163
73.015343	61.506767
77.042839	73.000397
79.05645	39.976238
87.028275	51.375515
88.022934	102.390869
91.055542	79.299065
94.043701	74.802933
105.070534	39.583187
116.016205	55.968121
120.057999	32.130695
130.066452	72.334534
133.055481	66.951599
136.05249	48.235996
141.037796	67.043907
145.063599	99.05159
147.042984	36.609695
153.036148	153.95314
159.065842	50.545338
168.046143	62.977245
175.076401	78.397522
181.064926	92.610458
181.0849	214.441528
188.071609	119.283989
191.069672	52.320702
192.049057	79.404404
193.073181	39.410488
195.080856	89.15744
203.097412	74.957085
205.085388	42.921635
206.062714	40.574356
207.07901	82.265076
207.098862	158.469147
219.090866	27.575357
220.073883	43.725574
221.097702	67.743462
226.099976	46.679924
231.096649	39.226257
231.104248	57.355434
234.06752	33.952045
234.111557	124.840263
235.075409	49.807587
237.086487	66.141731
238.097839	146.835999
240.095673	44.899731
246.110596	42.490524
249.09082	155.924789
251.106964	390.191101
252.076492	86.471741
254.092102	41.807404
255.061462	89.386002
257.120422	81.337021
258.062347	38.493481
263.06897	94.946472
265.114777	69.931534
266.095825	53.736343
267.100647	507.735626
267.118378	96.370911
267.126648	169.281982
269.085236	46.653065
270.114136	120.596718
271.09903	54.637398
272.100739	96.766853
276.100342	46.860538
277.108185	58.166767
278.095276	302.050323
280.105652	73.33329
281.081482	49.452549
281.117218	385.235321
282.124939	1036.987915
283.077332	261.185822
284.091553	47.990993
284.106506	110.445534
286.059906	65.667702
293.084442	60.459583
293.107544	66.680145
294.088074	191.252426
294.098267	42.317348
295.095673	491.286774
295.103546	72.650223
295.119751	314.839722
296.093079	168.422012
298.067322	39.384468
298.087036	38.201084
298.104065	693.622803
298.114166	53.378399
298.144073	628.287598
298.155914	55.33572
299.07486	121.133972
299.114868	131.938095
299.121948	106.045845
299.130524	32.048443
301.088745	511.767914
302.133392	32.636192
308.132111	324.531464
309.111176	465.049591
310.091492	129.161667
310.112457	33.36837
310.118927	1238.630005
311.075623	286.019928
311.117462	230.48056
312.114563	63.991188
312.122772	318.5784
313.11377	99.775589
314.09668	643.565796
316.114746	48.220867
317.081848	137.257614
318.117493	123.990761
323.151581	289.467041
325.09024	129.694107
326.08374	59.294216
326.097961	653.637512
326.13913	823.885193
327.063507	56.957214
327.067871	135.174271
327.089233	116.418419
327.094543	56.853428
327.106201	31.799561
329.062653	34.389511
329.080231	41.428539
329.121674	585.55072
332.103394	48.677704
332.132874	85.381592
336.121796	94.018127
339.105438	70.965439
340.100403	90.515274
341.126434	36.386917
342.08493	36.79147
342.091278	216.843002
343.116882	101.278831
344.095215	401.419891
346.092163	48.734295
346.107758	154.759018
350.136841	70.239128
351.147552	168.363098
356.132233	631.751709
357.11615	935.0401
359.120605	259.646393
368.146973	262.684967
370.141937	41.638988
370.149323	96.953537
372.125061	65.843353
374.142273	2995.869873
375.13916	32.607674
383.121246	112.564262
398.145691	223.780396
416.154755	363.596191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213961
PEPMASS=430.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
INCHI=InChI=1S/C21H24ClN5O3/c1-4-29-18(28)14-7-5-6-13(10-14)12-30-17-9-8-15(11-16(17)22)27-20(24)25-19(23)26-21(27,2)3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
INCHIAUX=ULQOBYILCHQFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213961
SCANS=2478
42.043327	394.816528
43.038033	644.045227
56.055202	118.054482
58.038551	129.405975
58.070587	19957.453125
59.067898	133.094101
60.061134	984.2724
68.027847	175.876175
83.063278	1140.238281
85.053093	505.289551
89.040543	159.495132
90.048325	2014.33728
100.088577	5724.180664
100.10025	39.207859
108.048836	111.376259
114.004639	71.485222
115.019142	597.562439
118.042358	5893.962402
118.066048	99.66832
119.06913	62.128777
125.082985	924.327393
135.043793	1016.027222
142.006058	326.564636
146.060455	205.534744
160.057999	113.831764
163.076981	901.241394
168.009323	771.669495
169.015793	1022.968567
183.041275	221.881287
185.03595	1715.787598
193.003098	77.985138
198.088837	63.316822
208.039139	724.481934
210.03009	2308.705322
211.024826	230.353882
221.070572	44.227673
224.070175	121.113754
249.064026	264.089325
264.101318	96.683174
267.089569	2858.289062
270.111755	199.223999
285.041901	1828.277588
289.065887	189.33168
303.056244	190.020325
310.038879	312.351654
312.136108	89.5298
320.078552	111.014862
325.074738	474.297485
327.065308	6731.276855
330.089417	122.821861
343.092133	75.727753
346.120575	795.288391
348.110229	3312.721191
348.14566	142.920914
350.096924	116.584122
350.109222	698.743286
367.092773	121.391121
371.116058	3490.771973
373.10733	5253.44043
402.133972	159.925873
413.136749	663.351379
430.164459	5448.960449
430.191956	154.485229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213962
PEPMASS=360.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propanidid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213962
SCANS=2479
72.084068	326.524841
94.064781	677.707336
114.091202	55.814835
137.082199	267.978119
159.041901	294.473022
230.092239	381.215576
231.0625	412.858398
242.113098	48.887302
245.076309	67.077858
246.086258	999.349304
247.086151	54.465054
274.14679	59.858719
286.142242	17.911592
300.122559	66.011887
318.128998	337.30603
330.167725	33.946762
360.060516	11.500001
360.178101	3173.815186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213963
PEPMASS=415.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9061654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2
INCHI=InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2
INCHIAUX=JMNBNUMMQJHTOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213963
SCANS=2480
54.828957	50.618195
115.054695	329.512817
118.073814	71.437576
152.06369	25.669371
165.05806	87.873825
165.069763	12172.226562
165.085098	43.817467
165.094025	24.075914
166.837067	16.339518
170.052765	555.236572
183.060135	1350.646362
183.078766	98.81411
185.065018	36.599155
185.076141	13259.098633
185.09053	89.533195
187.867233	37.658623
193.064941	440.880249
194.051773	62.164696
195.061539	760.693665
196.060699	68.595459
212.063766	78.460136
213.070847	30048.634766
213.087936	95.208168
213.364746	14.281056
214.00856	28.917959
214.280991	26.989544
214.329269	10.553314
215.96199	19.547731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213964
PEPMASS=370.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=86283-81-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3
INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213964
SCANS=2481
72.880478	11.0
91.633751	11.0
103.863106	11.0
131.381989	11.0
138.311783	11.0
184.125244	11.0
185.757065	11.0
186.889023	11.0
245.916412	11.0
265.574402	11.0
288.340942	20.0
372.662048	11.0
424.523315	11.0
428.961761	11.0
453.009857	11.0
515.107788	11.0
546.513184	20.0
620.6745	11.0
703.296448	11.0
736.415649	11.0
768.501953	11.0
897.806885	11.0
955.789368	11.0
1038.761475	11.0
1242.330566	11.0
1272.786255	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213965
PEPMASS=348.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=86283-81-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3
INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213965
SCANS=2482
39.033016	146.096878
41.047165	66.079819
43.06229	160.442139
51.02977	97.604729
55.023376	560.13385
55.060219	3335.894775
57.075665	825.94812
58.034164	10028.041992
58.042931	108.144028
59.018612	126.370575
65.043129	194.550552
67.058655	1611.72876
69.074127	805.445801
70.068916	314.931
72.084251	86.263847
74.063972	157.044983
77.041962	1744.526978
79.05748	3549.910156
81.072609	3347.400879
83.087784	1878.6604
85.066971	323.202454
86.062477	681.795837
87.046913	323.041321
87.053177	89.006882
91.056488	4966.227539
93.037193	102.856743
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232.169998	729.08136
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240.185333	236.436081
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243.137344	94.506592
243.174866	368.381622
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257.189972	5435.052734
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285.184998	1045.512939
288.231812	1790.991699
298.216949	1242.455933
299.195648	72.71859
316.229767	170.677032
348.226471	67.30706
348.253113	47565.246094
348.27594	343.524658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213967
PEPMASS=421.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desethyl kbt-3022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1
INCHI=InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27)
INCHIAUX=KJSPVPWIMGZXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213967
SCANS=2484
79.043724	619.522034
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362.109467	4862.397461
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377.006958	22.618374
377.08783	400.359436
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378.106049	557.624939
378.211975	17.476128
379.126984	485.28006
403.11145	479.597961
405.088806	83.350708
406.09964	2411.273193
421.121826	17324.449219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213968
PEPMASS=512.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmetacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213968
SCANS=2485
20.575766	11.0
55.060349	101.0
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80.666145	11.0
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1283.320068	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213969
PEPMASS=490.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213969
SCANS=2486
20.210129	11.0
23.585596	11.0
36.49744	11.0
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109.481438	11.0
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133.028488	453.0
133.047012	61.0
135.317444	11.0
139.11087	85.0
141.141052	11.0
170.246185	11.0
189.022858	86.0
196.235611	11.0
263.168793	71.0
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333.23877	66.0
362.891327	11.0
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433.289215	53.0
489.322662	203.0
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491.331207	21.0
491.376465	145.0
611.132812	11.0
662.342407	11.0
902.802246	11.0
942.492554	11.0
1015.566284	11.0
1023.711121	11.0
1288.795044	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213970
PEPMASS=371.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(cs1)C(=O)Nc1ccccc1N2C(=O)CN1CCN(C)CC1
INCHI=InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)
INCHIAUX=VSWPGAIWKHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213970
SCANS=2487
42.032795	3977.408203
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253.04512	85.449272
271.052979	608.71405
314.095123	427.099823
371.153229	9337.630859
371.174347	55.453117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213971
PEPMASS=308.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buflomedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
INCHI=InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3
INCHIAUX=OWYLAEYXIQKAOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213971
SCANS=2488
35.721603	55.883705
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39.021416	937.172974
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238.230423	52.594696
239.290955	33.814686
239.834167	24.501209
290.173798	245.053864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213972
PEPMASS=294.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GALDANSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213972
SCANS=2489
42.03273	1236.484619
53.037727	1267.69104
53.682888	22.088966
54.032516	4381.29834
55.017445	71.93998
67.053093	284.353088
68.048592	3552.716064
80.049019	6686.60791
80.058807	141.022781
81.045082	113.021851
81.056625	300.320465
83.059586	639.761169
91.052528	316.730103
94.064095	763.068665
95.011841	25.305792
95.059845	42424.980469
95.066429	65.427971
95.071426	256.377777
95.664261	18.448792
96.05674	243.948395
97.075653	681.721191
109.075127	195.340759
115.054871	258.660248
117.056175	133.02713
118.067131	101.069611
121.075333	6129.791992
121.088577	67.083313
127.052841	33.71767
128.04892	420.296326
128.056	65.88369
131.072296	418.990021
135.091187	272.894989
137.068512	246.299179
143.07225	535.936523
144.080322	7800.904297
145.075806	170.759399
146.096573	489.290741
146.125153	17.924726
149.07077	17590.714844
149.950516	52.104801
155.071777	227.766983
157.087646	324.475494
158.096863	625.610901
169.088974	194.858429
170.095383	2089.746338
172.0755	271.067688
180.07988	459.015808
182.096329	578.107178
183.068054	987.367188
184.11203	476.945557
194.0952	173.890472
198.090851	5285.741699
198.107651	94.479637
199.117218	11.265623
200.086197	44.333549
200.106796	7979.343262
212.10704	719.940796
235.120773	128.696091
236.107864	2242.290527
236.117691	176.940384
253.132324	185.098557
266.162445	224.772308
276.146484	494.462372
294.159698	24144.339844
294.178619	224.40155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213973
PEPMASS=315.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorcinadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2
INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213973
SCANS=2490
91.053314	11395.301758
115.053719	20286.220703
117.036842	71.478607
117.069382	40700.503906
117.08181	334.939575
117.565674	12.942067
118.017593	17.060961
183.049896	25.41613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213974
PEPMASS=362.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoxdiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(Cc2noc(CCN3CCCCC3)n2)c2ccccc2)cc1
INCHI=InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2
INCHIAUX=PXZDWASDNFWKSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213974
SCANS=2491
31.538128	46.890385
39.021484	157.398224
41.037643	111.513214
42.032677	323.524109
44.048523	469.015564
53.037857	85.797432
55.053284	2078.299316
56.049763	91.128273
67.052971	74.140198
69.069351	1135.594604
70.064262	4147.509277
83.072792	188.431549
84.080025	52.734314
96.0737	61.569874
96.080261	500.514557
97.083946	63.097404
98.016785	158.998444
98.027824	39.188824
98.045097	25.645058
98.051315	11.867688
98.060455	53.978897
98.068436	117.065094
98.080338	48.851063
98.08709	92.980827
98.096207	118204.6875
98.107544	2298.461426
98.113159	10.550027
98.189285	23.805752
98.240814	46.873146
98.366844	19.090799
98.383354	215.623337
98.389725	154.077438
98.539742	22.695621
98.609917	17.224798
98.667763	17.365616
98.719963	23.593056
98.739136	16.609297
98.752365	21.674093
98.759705	21.0075
98.789886	20.28363
98.797127	13.871597
98.836189	14.131897
98.881142	27.674414
98.892181	10.711584
98.903862	24.006495
98.938942	30.126539
98.996223	19.300261
99.005264	16.53854
99.017387	32.16473
99.03183	12.183448
99.044975	27.686014
99.068817	10.846691
99.09201	171.166061
99.156944	15.702742
99.164337	13.941007
99.209503	12.378246
99.315796	29.272303
99.338585	29.011169
99.602341	12.506362
99.965248	18.648283
100.105988	12.518219
103.055481	53.927402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213975
PEPMASS=443.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2
INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213975
SCANS=2492
43.017155	58.490166
55.016628	342.417816
55.053185	93.514229
57.031883	228.662216
59.012352	101.839561
65.037842	87.303963
67.053391	493.426727
70.063881	62.487743
72.0802	352.700165
77.03801	1186.834595
79.053314	2266.4646
81.03273	26.265802
81.069206	1217.276489
82.194778	44.948627
84.042969	50.169094
84.079552	68.970734
86.096413	103.092278
91.053612	995.077759
92.063118	69.163452
93.069702	278.611969
95.048759	265.176453
95.085251	1186.848022
95.09153	30.967257
98.059273	95.283737
100.11026	45.34407
102.044983	86.117653
103.05378	3569.218506
103.068626	47.98774
105.041222	42.211998
105.062027	38.213932
105.069359	12730.612305
105.082298	110.230164
105.808884	14.668696
106.053383	18.591751
107.048531	5110.731445
107.057266	61.788414
107.086136	243.319199
109.063843	1428.442993
109.1007	612.887939
111.043388	69.891029
112.112404	68.921188
114.127975	315.536682
115.054184	317.624207
115.0606	71.880806
117.069778	362.976013
118.039169	36.818283
119.048744	192.92453
120.056908	1379.561035
121.028633	77.528046
123.043625	738.768616
123.080437	545.026001
124.11219	102.299042
124.484138	19.133974
125.06115	40.114822
126.091537	116.615906
127.055084	60.132938
131.049194	514.534668
131.059845	18.943197
133.040176	22.287027
133.064453	1913.800781
134.095596	58.825493
134.958069	36.857426
135.04425	160.862228
135.079926	18949.056641
135.088089	67.812531
135.093018	216.608521
135.098419	24.727802
137.060074	516.796448
140.106766	630.148743
140.117554	10.615458
145.063965	167.947708
148.051437	791.42218
148.060181	48.505329
150.091705	39.499786
151.074203	197.765366
152.106415	1481.161865
152.115326	45.613804
161.059006	148.164566
163.060349	35.93235
163.066177	36.747543
163.075195	36893.488281
163.088272	152.277191
163.171188	12.582519
163.19548	12.166318
163.456207	13.956545
164.027374	21.764565
164.070358	17.184248
164.461044	31.26893
168.102005	928.256531
180.101791	982.488037
222.149078	3133.453369
279.19931	38.969849
279.207733	66.69828
281.222931	1366.370972
293.218903	90.191727
307.235565	90.986725
308.241302	29.325277
401.236908	49.459763
443.213959	40.060307
443.290497	14141.594727
443.31424	75.764877
443.320435	31.533358
443.730927	16.192364
444.073425	17.142473
444.319061	66.070595
444.898438	15.56111
445.292969	123.487915
446.423279	10.683788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213976
PEPMASS=300.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRENTIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(NC(=O)Nc1ccccc1)s2
INCHI=InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
INCHIAUX=JHBWYQRKOUBPCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213976
SCANS=2493
22.610384	11.0
39.425079	11.0
53.037296	112.0
58.577271	11.0
60.399181	11.0
65.03801	115.0
76.121277	11.0
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78.137878	44.0
79.042923	121.0
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92.049133	236.0
93.985435	99.0
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95.048187	84.0
96.002716	130.0
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104.852852	11.0
105.044319	97.0
107.036873	127.0
110.059158	127.0
111.012802	157.0
111.025177	76.0
111.636688	11.0
111.950546	34.0
122.058357	174.0
124.000778	72.0
133.039185	109.0
136.012085	74.0
136.039566	90.0
137.833359	84.0
138.024185	1898.307617
138.03627	134.0
140.235306	11.0
150.024628	201.0
154.034119	90.0
164.007065	71.0
166.01944	4098.714355
166.079269	12.0
166.788437	23.0
168.017853	49.0
168.030075	80.0
178.015747	92.0
181.043106	5820.218262
181.05455	132.0
181.177139	36.0
182.037491	189.423233
182.28447	11.0
207.023743	588.0
208.775055	46.0
209.027039	67.0
213.12973	32.0
219.966095	11.0
220.889496	11.0
226.517792	11.0
250.325165	11.0
347.774994	11.0
494.577454	11.0
561.737793	11.0
602.721558	11.0
656.881836	11.0
872.884277	11.0
886.318298	20.0
911.463623	11.0
1095.873535	11.0
1146.420532	11.0
1221.093872	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213977
PEPMASS=351.993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182498-32-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(O)cc([N+](=O)[O-])cc1)Nc1ccccc1Br
INCHI=InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
INCHIAUX=MQBZVUNNWUIPMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213977
SCANS=2494
65.037529	38.042587
79.020363	187.570465
79.041176	97.526199
82.027641	17.476488
91.040894	307.833527
92.051064	42.199383
93.056625	1099.162476
93.064972	29.366915
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101.002121	36.559696
107.036629	24.179647
108.044472	94.644997
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136.974426	53.895176
138.04277	275.487335
153.020844	16.930317
154.98468	19.593338
155.045776	452.610687
164.025467	26.371433
169.960236	169.120605
171.958572	28.275717
171.97435	170.84436
193.083832	17.88168
197.954834	57.796379
199.95314	14.188867
235.094254	14.52733
351.178802	55.823074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213978
PEPMASS=400.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11beta-HSD1-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2c(Cl)cc(F)cc2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
INCHI=InChI=1S/C18H14ClF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3
INCHIAUX=RLMHTTIIAURQCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213978
SCANS=2495
34.569778	10.793972
42.03297	192.899689
56.035473	221.367081
68.048592	1998.637817
70.063538	154.84436
97.075043	974.278992
170.016174	1706.440308
190.077744	16291.079102
190.941544	25.291498
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218.108551	3005.675049
224.038025	9142.517578
224.059036	152.392273
225.046829	36140.65625
225.065186	174.281601
227.043869	5673.123047
238.054443	27648.861328
252.069916	19517.533203
252.082947	102.366615
253.037537	44.467388
253.078384	80459.085938
253.096802	1352.767578
254.066864	3044.524414
254.327301	52.623032
254.766327	36.613136
255.093231	137.748993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213979
PEPMASS=357.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O
INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213979
SCANS=2496
24.895607	128.0
26.225649	120.0
31.173906	106.0
33.779964	94.0
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82.064003	9923.667969
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92.04879	19168.933594
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96.043419	13051.075195
96.080421	314.0
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98.057541	80.0
98.082214	226.0
98.096016	31386.798828
98.104797	228.296616
104.049973	338.0
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107.060089	901.0
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109.075722	9072.117188
110.05957	4534.862793
110.06575	103.0
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110.125076	78.0
111.056625	141.0
111.103973	187.0
111.114563	109.0
118.062462	93.0
119.037209	216.0
119.059273	488.0
120.043823	6527.710938
121.054016	116.0
121.075455	1162.302856
121.102402	131.0
122.098267	116.0
123.017258	341.0
132.081253	248.0
133.051865	100.0
136.111359	287.0
137.069763	2498.013672
137.076187	266.986237
137.083908	134.0
138.054901	235.0
147.05481	329.5
147.08902	107.0
148.039078	1202.0
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150.027466	91.0
150.041382	519.0
161.085571	423.0
163.123245	74.0
164.10817	163.0
164.13179	116.0
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165.065674	14922.473633
176.111832	100.0
192.125732	189.0
193.133286	25634.0
245.16597	148.0
272.177612	100.0
357.191467	794.77124
1166.583984	99.0
1274.391357	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213980
PEPMASS=437.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-633 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
INCHI=InChI=1S/C20H28N4O7/c1-11(2)17(20(29)30)24-19(28)14(10-16(26)27)23-15(25)4-3-9-31-13-7-5-12(6-8-13)18(21)22/h5-8,11,14,17H,3-4,9-10H2,1-2H3,(H3,21,22)(H,23,25)(H,24,28)(H,26,27)(H,29,30)
INCHIAUX=JFCXCBBSUORTNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213980
SCANS=2497
27.488909	111.0
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112.038643	111.0
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120.044418	3470.290039
120.184639	12.0
120.772507	24.0
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124.931213	31.0
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137.070847	11062.734375
137.654327	38.0
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137.758209	31.0
137.811234	25.0
137.853638	36.0
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138.655121	31.0
142.04953	216.0
145.059814	141.0
152.067764	288.0
156.064484	568.0
156.498032	33.0
157.73436	11.0
170.080338	111.0
184.060608	363.0
187.108307	66.0
188.065552	56.0
195.062744	11.0
198.07637	172.0
202.069382	65.0
207.126236	66.0
209.129227	81.0
213.538071	11.0
230.859467	11.0
237.125046	84.0
238.11525	127.0
244.102295	11.0
245.773758	11.0
248.138245	77.0
250.046921	29.0
255.134018	217.0
255.387466	49.0
257.008942	88.0
257.049225	60.0
258.516846	22.0
263.972107	67.0
269.131226	98.0
283.127075	320.0
286.01474	89.0
289.024078	110.0
301.13974	1666.20752
321.125458	109.0
338.1362	95.0
374.130585	60.0
378.261322	96.0
423.106689	115.0
438.2099	67.0
621.591187	11.0
718.4823	11.0
891.112915	11.0
1026.342163	11.0
1059.002563	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213981
PEPMASS=363.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mexazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(c3ccccc3Cl)c3c(ccc(Cl)c3)NC(=O)CN12
INCHI=InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)
INCHIAUX=ANUCDXCTICZJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213981
SCANS=2498
59.050648	201.0
70.065193	155.0
72.41153	74.0
77.036652	62.0
78.044891	120.0
90.04438	116.0
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133.053665	150.0
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138.027039	78.0
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138.851242	15.0
138.990067	125.0
138.995621	88.0
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140.025604	4354.418945
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150.010437	801.0
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154.004883	158.0
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202.091705	101.0
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215.041229	213.0
225.012192	84.0
225.033401	102.0
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241.032425	115.0
241.055359	609.909119
242.091843	105.0
243.05072	84.0
245.988022	67.0
248.002197	81.0
252.047684	173.0
253.425964	29.0
260.003815	53.0
262.005829	91.0
262.015991	65.0
263.013245	117.0
269.04364	119.0
276.023407	521.752441
277.026794	554.0
278.018738	191.0
278.038849	159.0
278.337494	13.0
287.011658	63.0
287.999664	47.0
288.018341	84.0
291.936462	124.0
305.011597	119.0
305.024506	15928.0
305.036285	141.0
305.044525	79.0
305.069214	40.0
305.283234	19.0
305.914703	23.0
306.07132	73.0
306.205963	13.0
306.252686	71.0
306.392883	13.0
306.475372	17.0
306.577118	30.0
306.72287	42.0
306.863159	22.0
306.948456	78.0
307.020935	4020.0
307.033783	12.0
307.044769	22.0
307.490784	20.0
308.449951	44.0
309.08194	26.0
309.112305	25.0
312.543091	48.0
361.196564	108.0
363.066254	277.366913
365.067322	160.0
367.079742	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213982
PEPMASS=413.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162162 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCC(O)C2)cc(C(=O)N=c2c(Cl)cn(O)cc2Cl)cc1
INCHI=InChI=1S/C18H18Cl2N2O5/c1-26-15-5-2-10(6-16(15)27-12-4-3-11(23)7-12)18(24)21-17-13(19)8-22(25)9-14(17)20/h2,5-6,8-9,11-12,23,25H,3-4,7H2,1H3
INCHIAUX=JXKGTOUCNDDMOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213982
SCANS=2499
39.021114	85.644997
52.029816	87.550713
55.017067	419.822968
65.038361	471.694763
67.053368	1070.010376
77.037682	847.55011
93.033081	475.830963
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108.020752	1598.547852
122.037163	63.964367
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136.013916	78.574944
141.05481	522.121216
151.038773	22383.830078
151.050522	1370.63562
151.063065	14.43265
152.098312	19.884562
162.983368	137.568695
187.95192	96.745743
217.087753	112.267494
235.096191	11760.044922
235.10994	79.345589
293.03006	65.703163
329.003082	47.851723
331.346741	18.755785
413.064545	132.837723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213983
PEPMASS=418.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-80556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1
INCHI=InChI=1S/C21H18F3N3O3/c1-10-4-12(25)8-26(10)19-7-18-13(6-16(19)24)20(28)14(21(29)30)9-27(18)17-3-2-11(22)5-15(17)23/h2-3,5-7,9-10,12H,4,8,25H2,1H3,(H,29,30)
INCHIAUX=CQSCBORSOIETFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213983
SCANS=2500
23.956327	11.0
55.052094	27.0
57.03326	121.0
57.067661	92.0
67.054726	110.0
79.922279	11.0
84.080666	86.0
102.044571	26.0
111.041733	88.0
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133.890167	122.0
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144.062744	149.0
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147.047119	88.0
148.060181	67.0
149.047943	98.0
169.086319	71.0
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177.042664	101.0
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315.072357	1405.509766
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332.099457	729.939392
333.777802	25.0
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357.120056	3903.307617
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358.081726	335.0
358.152405	11.0
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359.065491	95.0
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418.13858	201.0
420.320038	55.0
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442.593567	11.0
446.275452	11.0
503.785156	11.0
504.927979	47.0
542.178223	48.0
808.860352	20.0
912.374268	11.0
1280.931885	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213984
PEPMASS=306.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213984
SCANS=2501
55.052593	248.930099
65.038231	174.633072
67.040581	213.518356
81.043816	1538.960571
82.064278	191.458862
104.048744	922.987305
104.058006	90.794128
109.075844	2405.161133
120.04335	1013.666565
124.084457	102.763229
198.090637	2160.549072
306.15564	380.173431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213985
PEPMASS=357.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1
INCHI=InChI=1S/C21H28N2OS/c1-16(24)21-20(17-10-5-4-6-11-17)23(15-9-14-22(2)3)18-12-7-8-13-19(18)25-21/h4-8,10-13,16,20-21,24H,9,14-15H2,1-3H3
INCHIAUX=NLHSAORUHYEBFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213985
SCANS=2502
22.319265	25.26808
22.486456	39.311623
26.004177	11.970944
42.032581	912.404541
42.036953	52.364159
43.017181	17.1646
43.045315	30.904089
44.0481	160.386719
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70.063881	65.308525
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72.079765	1901.438354
84.079872	26.934258
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91.055061	130.552567
94.064392	929.122864
94.070969	48.63055
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104.048653	37.499035
105.069275	201.565063
109.011627	60.547287
111.025177	64.218277
118.066383	116.990891
123.027252	40.668003
130.064117	198.255112
130.082458	48.253834
131.072342	260.522766
136.02095	525.549683
137.028656	933.082764
137.035675	40.756813
149.029068	244.221451
150.03598	150.714478
152.052704	1058.787354
154.049179	23.023991
161.133759	10.829405
164.052338	446.063019
166.068161	247.564789
178.068558	79.288948
209.110977	157.343277
268.114105	101.302155
357.197296	263.200867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213986
PEPMASS=416.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213986
SCANS=2503
43.016354	78.238708
55.016712	61.905491
56.048523	72.968857
80.049965	52.279732
88.021248	61.434959
91.054344	48.283081
104.047638	46.520222
120.057259	45.313324
122.059456	43.679543
130.064743	104.591171
137.060333	45.0923
145.065491	44.53746
148.050705	69.822098
153.034592	78.852104
153.053619	66.353561
153.067001	79.793236
166.075607	43.931328
167.051834	48.440033
168.048431	145.542358
175.071991	54.44812
176.08342	44.791622
177.050919	46.129822
179.082886	90.74482
181.087662	277.121094
187.079269	59.522163
191.07164	72.046547
192.046387	49.505184
195.078186	70.692757
206.062973	64.715065
207.080078	85.183495
208.103882	58.304737
219.099564	106.418663
221.098801	69.872063
222.113281	106.543701
224.08226	94.147141
226.099594	40.395828
232.096619	53.63311
234.111221	226.964508
235.100861	61.953297
236.082092	83.83902
237.094086	50.07399
239.070801	48.03196
239.107101	97.383881
240.06601	58.13372
241.087814	75.650772
243.099609	62.730469
247.076309	60.187542
250.098297	119.976288
251.07309	50.835102
251.105911	478.270844
252.074173	67.477005
254.091492	125.61245
255.091705	36.171242
255.099304	140.035187
261.098602	45.405769
262.085327	44.032879
263.068298	79.313698
265.071533	100.815971
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266.09433	137.749893
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267.101562	585.585876
267.122772	61.679527
268.111145	132.753555
270.109222	82.513962
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277.088379	158.349731
278.092834	375.557159
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283.0784	223.397583
284.095337	90.345757
284.10376	58.686844
285.110657	73.111237
286.066864	168.920731
287.120178	53.483356
287.147552	49.781494
294.086243	51.588585
294.112946	208.495621
295.094482	615.376953
296.085175	121.525291
296.102356	160.82901
296.127808	412.039948
297.111694	146.063171
298.102844	686.822937
298.143127	1098.472412
299.074646	171.37085
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301.089417	508.885498
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308.128296	461.885712
309.097504	59.064812
309.111023	507.975037
309.139008	71.06279
310.119446	1309.926636
311.073578	135.803864
311.097321	48.179737
312.105957	51.979599
313.114136	186.385284
314.097961	626.147644
315.096069	107.194023
316.099579	171.511444
316.110626	70.765945
317.085358	99.250397
323.146057	67.672585
323.152527	408.15387
324.105347	56.722771
325.092773	106.846169
326.097321	951.737854
326.11792	55.150181
326.136993	1164.784546
327.066986	346.372681
327.09314	135.522934
327.141937	65.760895
328.152893	150.418427
329.110779	114.496071
329.121429	426.429657
330.115967	152.966522
331.085999	66.706932
332.126038	106.016449
332.137115	65.539932
336.122711	166.794907
340.09433	140.195847
340.154907	116.018219
342.09317	523.814941
342.115173	123.347046
343.119019	146.66861
343.12738	145.800217
344.095032	211.565643
346.144684	81.048477
351.145844	102.146324
355.124054	147.029068
356.130737	670.94574
357.11438	762.170715
357.140259	77.428711
368.083252	44.797981
368.096344	111.816231
368.149048	103.898109
370.147491	125.126404
374.141724	3060.825195
398.131073	118.581345
398.138	59.522625
398.157166	53.36739
416.1521	410.004852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213987
PEPMASS=438.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicine. [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(SC)ccc1-2
INCHI=InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=CMEGANPVAXDBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213987
SCANS=2504
79.849281	11.0
300.29834	11.0
373.007416	11.0
376.363739	11.0
410.136505	15.0
467.273682	11.0
773.397522	11.0
824.227356	11.0
836.174438	11.0
856.240601	11.0
1178.378296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213988
PEPMASS=370.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213988
SCANS=2505
44.048107	85.84613
56.048355	1087.605835
57.03244	103.246346
82.064201	131.952881
83.072693	268.533264
84.043289	700.403564
84.052406	72.530899
109.042366	91.109772
113.03376	68.441925
120.010803	62.118282
121.045532	115.268364
123.079048	57.829102
127.047897	124.961258
147.06105	61.258469
163.018204	72.591736
178.104919	222.986053
180.118591	2126.426514
191.011459	407.168427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213989
PEPMASS=430.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cccc(COc2c(Cl)cc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
INCHI=InChI=1S/C21H24ClN5O3/c1-4-29-18(28)14-7-5-6-13(10-14)12-30-17-9-8-15(11-16(17)22)27-20(24)25-19(23)26-21(27,2)3/h5-11H,4,12H2,1-3H3,(H4,23,24,25,26)
INCHIAUX=ULQOBYILCHQFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213989
SCANS=2506
39.023022	88.990005
42.032387	390.937683
43.02792	388.21582
43.040257	55.741554
57.975368	71.767143
58.063976	16937.019531
58.072769	269.495178
60.054268	809.226929
68.023262	149.358337
80.049019	190.170822
83.059883	1857.477661
85.049782	638.44281
89.036736	73.716743
90.045341	2463.848145
100.086456	5826.036133
101.100067	19.039118
107.048752	108.951683
115.017906	539.289368
118.040756	5161.28418
118.054588	78.709816
118.063286	96.632423
120.080254	61.592915
122.069969	73.891754
125.081589	389.134308
135.043472	1401.359131
142.00264	220.953018
143.013031	607.91803
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150.065323	130.179504
153.068634	82.189484
156.081161	41.792999
157.039902	259.376312
163.07457	1313.741821
167.014313	167.900513
168.009048	911.284912
169.022797	55.462528
173.069778	150.22258
180.045135	119.632004
181.065109	86.917465
181.076447	34.339298
185.035248	2294.991699
187.031967	50.0387
208.039062	608.958801
208.046051	48.172447
210.031189	2935.115234
224.071213	161.249329
249.065872	274.682495
260.046875	64.080284
261.029694	56.322666
267.088196	2809.387695
269.084839	464.276855
270.113953	199.15947
285.032715	204.290833
285.04361	1022.969543
286.137756	12.189148
287.039551	312.550018
292.093689	95.995369
303.052887	125.863373
306.088623	56.771973
310.045502	95.425117
310.145569	141.718918
312.031555	38.88995
325.063477	91.5149
325.072815	245.360046
327.044067	32.561749
327.064087	6239.589844
327.08316	150.784973
327.109436	75.151588
328.056244	233.570572
329.061188	1416.272461
330.089386	143.719696
332.086884	237.630386
343.083466	124.547134
346.120422	580.952759
348.110413	3694.833008
350.111481	913.358459
367.095551	100.451767
371.115814	3345.861816
373.105774	5964.426758
413.138	578.811584
430.164093	4811.834473
430.191833	80.626732
431.892365	12.118451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213991
PEPMASS=360.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propanidid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213991
SCANS=2508
72.079659	306.411682
94.025932	38.571804
94.062164	527.393005
108.041519	123.829407
137.081284	285.200348
159.041031	109.248985
217.079041	19.794561
230.090149	309.463989
231.061981	391.586395
242.115616	39.72958
244.069168	45.623161
245.07338	132.97995
246.085892	1315.052856
247.082962	10.286612
259.115662	29.285152
272.066193	60.909519
288.121582	33.25201
300.111908	15.862229
300.123077	39.321671
318.131012	601.612427
345.14859	44.868637
345.155701	90.880112
360.178009	3310.477295
361.223206	18.948977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213992
PEPMASS=338.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propanidid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3
INCHIAUX=KEJXLQUPYHWCNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213992
SCANS=2509
29.780525	11.0
58.0639	230.0
72.044449	83.0
83.08844	129.0
86.094444	105.0
91.054703	99.0
95.049713	114.0
105.652069	11.0
109.489792	11.0
121.065346	217.0
135.046677	97.0
137.061844	82.0
149.059357	442.0
167.072525	122.0
177.053955	212.0
177.74971	11.0
375.06076	11.0
774.953247	11.0
840.959167	11.0
864.921143	11.0
1048.3573	11.0
1071.510742	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213993
PEPMASS=415.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9061654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)C(N1CCN(CC=Cc3ccccc3)CC1)c1ccccc1CO2
INCHI=InChI=1S/C27H27FN2O/c28-23-12-13-25-26(19-23)31-20-22-10-4-5-11-24(22)27(25)30-17-15-29(16-18-30)14-6-9-21-7-2-1-3-8-21/h1-13,19,27H,14-18,20H2
INCHIAUX=JMNBNUMMQJHTOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213993
SCANS=2510
115.054047	89.898109
117.069153	115.432716
128.059952	27.433548
147.05751	41.485012
152.060486	184.103378
165.069611	13251.15625
165.08284	133.671906
165.088608	66.226082
165.097031	42.228615
165.207672	18.80607
170.05278	407.592499
175.054993	190.91481
183.060318	1380.502808
183.080902	60.750996
184.06926	84.312386
185.063263	52.777691
185.075821	14478.739258
185.085938	114.557236
185.104599	19.279936
193.064896	552.797241
195.06076	1112.851807
195.074661	11.192513
201.136261	23.32897
204.918457	46.201351
212.921127	20.467829
213.005142	20.088421
213.045853	54.756454
213.070908	32972.140625
213.08844	133.384323
213.656067	15.760653
213.744675	20.913
213.914627	21.313364
213.995605	12.756673
214.089249	40.905243
214.098846	48.250977
214.586716	10.25877
214.868042	24.288612
215.082581	65.892899
215.225113	30.393873
215.25824	19.842068
215.296631	14.303519
395.212463	11.597016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213994
PEPMASS=370.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=86283-81-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3
INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213994
SCANS=2511
31.983282	11.0
93.85453	11.0
114.906219	11.0
117.084923	11.0
158.295059	11.0
265.139557	11.0
329.407745	11.0
377.48584	11.0
512.494568	11.0
567.245605	11.0
586.80304	11.0
589.316772	11.0
596.721375	11.0
733.700989	11.0
925.132874	11.0
986.186646	11.0
1076.142822	11.0
1081.260132	11.0
1213.794067	11.0
1251.022827	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213995
PEPMASS=348.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=86283-81-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H33NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h13-17H,5-12H2,1-4H3
INCHIAUX=IVJOAORQVUYFDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213995
SCANS=2512
39.0228	167.530197
41.03756	348.679047
43.052052	212.800354
51.022198	111.158707
53.037781	171.45282
55.016655	1223.535889
55.053017	2956.273926
56.048817	161.147842
57.068985	796.652649
58.02774	15545.128906
59.048302	206.258789
65.038483	111.199623
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81.069115	4415.115723
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208.170486	715.190369
211.105423	118.433487
211.113159	184.747696
211.150024	257.352417
213.164749	606.961365
213.17807	118.564056
215.141769	420.579803
215.179184	3247.155029
223.150711	281.358673
225.128357	403.149536
225.16246	921.606384
229.152618	143.738495
229.160095	222.013443
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230.161697	104.61927
232.169174	726.378845
237.164185	129.03981
239.141937	297.019897
239.179733	5917.959473
241.15834	409.115875
243.138824	212.083511
243.175934	212.644287
244.177444	112.45713
249.163681	1858.856079
257.190063	6548.020508
267.173706	3096.960693
270.220093	169.788834
285.184937	1853.633545
288.231781	2898.218506
298.216736	1210.243652
299.20166	350.45697
316.227203	741.976746
348.226624	157.001373
348.253113	67513.054688
348.274353	1136.753662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213996
PEPMASS=443.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desethyl kbt-3022 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1
INCHI=InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27)
INCHIAUX=KJSPVPWIMGZXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213996
SCANS=2513
22.247366	11.0
38.589298	11.0
43.800629	11.0
59.059097	101.0
90.184532	11.0
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133.060913	11.0
221.225754	11.0
251.947952	11.0
267.086731	11.0
281.474884	11.0
325.315735	11.0
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429.644714	11.0
450.545807	11.0
453.644836	11.0
661.527283	11.0
756.957764	11.0
860.216064	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213997
PEPMASS=421.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desethyl kbt-3022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(-c3cccn3CC(=O)O)n2)cc1
INCHI=InChI=1S/C23H20N2O4S/c1-28-17-9-5-15(6-10-17)21-22(16-7-11-18(29-2)12-8-16)30-23(24-21)19-4-3-13-25(19)14-20(26)27/h3-13H,14H2,1-2H3,(H,26,27)
INCHIAUX=KJSPVPWIMGZXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213997
SCANS=2514
55.053261	37.406559
67.040581	236.894806
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121.064209	287.473572
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152.062073	387.175171
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175.25415	34.41021
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184.03244	114.514114
185.042084	203.292526
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196.031921	39.715405
197.03923	197.586777
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213.036331	274.499054
223.075333	187.154953
224.026123	24.156179
225.035828	377.271332
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227.103302	113.166565
238.098938	1018.66626
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241.029938	217.458511
253.056229	74.404182
255.047241	383.661713
256.055145	1372.780762
266.061035	120.016411
270.070343	713.097595
271.078827	2196.595703
281.055176	71.630836
283.06604	135.572922
283.077545	81.513504
298.090118	1121.271973
319.088287	194.584732
331.092224	466.082825
333.10614	1009.180847
335.09729	256.85083
345.103912	40.617428
346.115753	120.649223
348.098877	111.930984
348.105682	297.227997
360.092865	3085.8479
361.08725	45.779537
361.119904	58.139065
362.108398	4624.805664
364.099792	158.717575
375.115875	24176.722656
375.140381	44.558517
376.155518	42.342049
377.09433	138.829453
377.109375	793.933716
377.131866	17411.453125
377.153931	97.517601
378.169708	28.019815
379.102875	56.667858
403.110504	593.137146
405.083557	166.228394
406.095947	2117.539062
421.122101	16101.407227
421.141876	209.195953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213998
PEPMASS=490.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213998
SCANS=2515
77.03791	230.519653
105.032646	1106.906372
111.000076	465.863525
133.028259	8180.661621
138.994247	5897.991211
140.991135	1055.827271
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174.091187	3520.890137
276.101715	179.42482
306.112793	502.112061
312.07959	302.539764
489.295563	92.957596
489.319519	91.470322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016213999
PEPMASS=512.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmetacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3
INCHIAUX=XYRIRLDHOQSNLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016213999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016213999
SCANS=2516
30.232233	94.0
38.972725	11.0
41.046986	11.0
43.016232	99.0
70.379761	11.0
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123.080788	54.0
132.669876	11.0
138.994171	2542.948242
139.010437	82.0
139.952744	11.0
140.054947	101.0
140.436249	12.0
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140.99176	322.0
145.103317	49.0
153.090164	100.0
169.088364	78.0
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177.130432	140.0
191.032257	86.0
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225.365723	11.0
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313.132019	71.0
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340.178253	76.0
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377.269226	78.0
432.266144	11.0
468.197601	11.0
482.731598	11.0
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634.738647	11.0
851.100952	11.0
949.502258	11.0
1005.3573	11.0
1108.366821	11.0
1118.828491	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214000
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214000
SCANS=2517
56.049572	202.120636
58.066635	89.336136
70.065544	202.016983
76.039413	121.614082
97.076118	496.3909
98.084076	860.958374
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111.091362	113.654045
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124.100937	208.813217
131.060226	134.331039
145.077271	172.996323
170.104477	86.636459
183.106567	70.968529
183.113098	107.379417
185.129623	228.183945
299.143799	58.58305
299.149597	171.694885
342.15271	231.70224
373.186737	1205.469727
373.216309	59.161114
416.193512	722.55658
448.218231	90.960968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214001
PEPMASS=378.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Murocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC
INCHI=InChI=1S/C19H27N3O5/c1-20-19(23)21-14-15(24-2)13-7-11-26-16(13)18(25-3)17(14)27-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,23)
INCHIAUX=ZXISMUFCWBYFTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214001
SCANS=2518
37.008457	72.240143
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38.015583	61.928116
39.023411	769.840332
41.02697	109.774643
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42.034439	443.818573
42.183186	29.802555
43.041264	172.194504
43.054657	96.213005
44.049885	2187.694336
55.054501	3525.205566
56.040215	60.342587
56.049686	4888.518066
58.065575	2472.461914
67.054825	528.713318
69.070145	8704.704102
69.079094	67.840462
70.065269	1862.908203
82.064392	294.821442
83.085213	632.935913
84.072525	113.215225
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84.087624	77.588211
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84.095459	61.545841
85.077072	177.830475
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112.425171	89.839149
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112.731613	23.03841
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112.791656	36.421375
112.811256	20.063934
112.841705	11.578466
112.864265	13.470369
112.934349	38.774017
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113.017006	21.006458
113.096451	21.451256
113.107765	408.595459
113.130959	66.498001
113.192337	31.307558
113.243515	17.840235
113.541489	12.241028
132.043671	131.589859
133.025909	58.832832
150.055008	64.307167
163.036209	103.296318
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193.035431	73.742279
206.080505	173.306824
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232.060806	305.320099
234.038773	434.251312
235.041458	198.478729
236.09375	77.322891
237.093552	71.371811
262.067078	155.969696
262.072113	154.953232
291.132751	66.387848
317.14917	87.420219
321.171967	62.69099
321.183167	861.798706
322.181305	220.660889
332.143768	59.45089
347.160034	6599.652832
347.179138	94.638962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214002
PEPMASS=299.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piribedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1
INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214002
SCANS=2519
50.015438	471.89566
51.023071	3302.981934
65.038628	115.091698
77.038689	34081.503906
77.049477	392.320862
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105.63665	22.020256
107.049187	987.96698
122.068993	154.615112
134.644028	68.070358
134.948547	67.606621
135.028305	344.259918
135.044617	163067.3125
135.058167	2477.44751
135.381714	171.634293
135.388992	160.21991
135.593369	12.191897
135.69986	29.081028
135.716675	32.454151
135.728745	29.979744
135.838379	39.531025
135.960876	39.909389
135.969284	12.424309
136.062668	91.727074
136.160202	43.706818
136.173386	44.373123
136.236496	36.262253
136.617294	46.686562
143.502258	10.404052
163.098541	579.189697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214003
PEPMASS=352.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-20627 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1
INCHI=InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)
INCHIAUX=IDNZRSXQOGDYGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214003
SCANS=2520
55.054279	545.286743
63.023651	116.788315
67.054611	211.101501
67.059792	119.09549
70.06546	160.615341
79.054756	76.888588
81.069878	432.882874
84.081131	315.243134
90.033714	902.49115
90.039398	159.99054
92.048302	80.010559
93.057564	705.800781
97.08744	25.74712
98.096619	1201.716797
110.096909	277.651154
113.003166	423.43988
120.045464	35.876446
126.010391	1519.89917
128.02623	641.953125
138.995056	73.692665
140.997971	2579.812744
142.995544	331.219116
144.020355	132.900894
150.128128	335.591797
152.143494	5973.731445
154.006226	399.618195
156.020935	152.911316
168.991638	1131.363159
169.169571	695.322632
183.998535	31.366076
184.016083	29107.943359
184.031296	304.22702
184.295517	31.766977
186.095428	31.334267
187.003723	104.77681
187.314865	28.622725
352.178619	2421.370117
352.196594	12.593974
354.173492	334.348724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214004
PEPMASS=326.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritrexim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1
INCHI=InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
INCHIAUX=VJXSSYDSOJBUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214004
SCANS=2521
55.019295	49.437347
78.046295	32.188431
91.0541	298.272583
105.043083	55.98595
108.059845	45.74572
121.051498	34.135483
121.064842	428.442566
123.079971	86.306984
133.062393	191.780273
146.072495	47.223076
151.074295	204.676926
171.067566	43.150074
172.085907	28.337137
174.079391	72.385582
175.085785	513.063721
188.09285	222.313339
188.101395	49.040592
191.059967	36.631725
196.074219	60.573936
209.092636	64.116219
213.09906	123.936966
221.092209	50.237087
224.101639	38.415432
225.101044	50.369576
233.082703	53.320919
234.073715	32.913673
237.089203	22.863972
240.124298	38.564293
250.109482	33.253044
252.112549	183.202637
262.110718	29.805635
268.117737	198.576767
277.106995	272.285583
278.103119	127.551544
278.141083	17.359549
279.084198	110.569542
279.088928	40.450333
280.122803	144.134155
281.088806	79.473145
284.132996	43.476521
284.139404	113.620728
292.120728	108.123009
292.125702	83.543922
293.114166	70.167061
294.134796	9206.890625
294.157898	46.882
295.120697	95.616318
296.113953	7609.089355
296.126068	134.46019
296.134521	120.172218
309.13385	559.603882
310.15213	24.954897
311.136597	684.765442
311.155792	16.02179
326.161285	5579.733398
326.178619	83.431816
326.186646	22.863522
327.155212	110.681953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214005
PEPMASS=306.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prosidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1
INCHI=InChI=1S/C18H27NO3/c1-3-17(20)22-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-21-4-2/h5-9H,3-4,10-15H2,1-2H3
INCHIAUX=IOLPYQBYMPDUNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214005
SCANS=2522
41.025948	132.899719
43.043476	143.370438
45.03389	2846.356689
56.049694	8073.300781
56.055355	113.763611
58.065228	21666.375
58.074482	231.236938
58.816345	22.77825
59.062214	155.742554
70.06562	181.951752
73.064735	1595.949341
74.060211	656.454346
82.065712	99.547028
84.080734	339.905945
91.053719	867.999146
102.091377	9020.988281
103.054657	647.127258
115.054146	312.945892
117.069908	135.869156
128.109192	60.51186
129.06958	109.754112
131.085892	571.663269
143.086868	86.661682
174.128464	212.537201
186.127594	1261.33252
186.136551	145.597794
188.142639	274.64502
232.169983	1111.6875
306.207367	372.607056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214006
PEPMASS=394.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQW4X08BXE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2
INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27)
INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214006
SCANS=2523
44.013077	348.153778
44.049961	1076.327637
44.056534	66.698013
53.041042	163.201569
55.017181	80.154877
55.054649	2021.41626
56.050251	122.095551
67.054771	79.164978
69.033745	217.330994
70.065346	1280.253662
77.038254	242.796234
81.03331	230.746948
83.04895	93.760201
94.064972	233.113266
96.081612	146.61116
98.060097	32195.513672
98.072121	319.56427
98.09581	49.269569
98.764816	10.418397
99.055344	179.830597
103.054749	126.732094
105.070709	186.886063
106.065758	2600.441895
107.049339	99.70401
110.060249	574.361206
112.075905	1136.563477
124.076881	229.09967
127.086838	212.821945
135.080887	181.234695
137.05928	462.789764
137.071075	73.313263
139.088638	204.486221
141.102463	2681.435547
163.075806	723.419189
244.142303	129.894226
260.128601	559.536804
287.136597	58.11623
289.154419	540.102112
394.211761	2702.841309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214007
PEPMASS=415.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138779-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1
INCHI=InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)
INCHIAUX=DLGGQRFVOGBFAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214007
SCANS=2524
39.948051	82.210419
41.038708	340.24173
41.043312	76.481102
42.034245	33.144932
43.018669	144.032455
46.06575	901.901611
55.054466	55.785149
56.049553	518.775208
57.070278	4669.063965
57.077854	31.719732
58.02916	728.76532
58.065025	93.514656
58.079388	47.17429
70.064995	2250.2146
72.080986	668.346802
77.038727	173.481171
79.054031	380.300812
85.088699	1141.45752
91.054169	2492.880127
93.069908	298.921051
96.070343	53.493172
97.051979	207.179657
103.054314	349.709564
105.06971	2705.072021
107.049644	1617.869263
107.056587	218.791
111.068062	211.231064
111.092186	204.161896
114.07872	284.591949
115.054832	640.694275
117.071609	51.494637
119.085426	279.17041
121.027672	125.078934
121.064842	1940.402954
129.069427	81.841438
131.048828	799.858887
132.093521	222.030518
133.065002	1897.66626
135.080902	1798.988647
145.063995	624.339783
145.089447	90.888046
145.101379	101.435684
147.043015	169.455933
147.069443	142.652084
147.115891	380.324188
149.059906	589.71405
159.078629	58.550369
160.075623	204.063507
160.08255	51.386326
160.113556	148.691116
161.059143	1665.341553
161.095306	81.438766
162.091522	1694.547363
163.074905	1205.745239
163.112976	242.773438
165.069611	244.80748
165.12233	29.233067
166.0802	95.429199
167.08696	140.921234
171.042908	100.534088
174.091049	207.894058
175.123383	104.118011
176.107452	237.957703
177.127258	1469.575073
178.086441	632.753174
180.403458	17.756155
188.069885	182.996231
189.116043	56.305161
190.126404	110.548622
191.107651	251.355484
191.141998	667.928223
193.06311	57.487053
195.079666	387.895111
206.080856	249.618774
209.094696	175.591583
209.106522	88.115044
211.110916	70.639259
218.152863	309.548523
219.07547	117.617218
220.122559	82.862251
222.066925	48.357224
223.073578	732.572021
227.10408	48.773464
233.094635	205.403793
233.127365	142.803802
237.09024	573.789185
237.128983	678.869934
239.106201	911.981506
251.106613	2314.359863
269.11676	1351.097168
269.151306	173.637253
279.137909	715.524475
282.149963	74.517387
293.151306	389.915985
295.168915	1486.524048
296.135864	109.012482
307.169922	1833.479126
308.199768	1870.206299
314.138458	337.742493
320.160828	111.726944
322.218658	382.251831
324.134125	10.452825
324.195587	757.938293
325.17868	521.722412
337.166718	155.877457
338.212067	448.062439
339.218597	1411.451416
341.18454	130.87178
342.191956	59.152359
352.187775	73.97728
380.226746	83.647636
397.248444	27414.277344
397.272125	246.869522
415.260315	179.637177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214008
PEPMASS=433.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159551 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1
INCHI=InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)
INCHIAUX=OPPQEWZOPDBGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214008
SCANS=2525
38.783005	30.756905
44.015137	88.791054
77.038467	360.546143
79.054138	841.745544
79.061226	74.068024
91.054138	11618.666016
91.063057	140.211349
93.070419	318.270142
103.053925	1567.091431
104.063423	254.148621
105.069984	5721.557617
106.065262	9954.522461
106.076141	276.70166
115.053535	554.704102
117.070343	261.188293
118.065186	704.127258
120.080971	2465.87207
121.065971	92.745293
130.065201	18414.556641
130.073959	167.2202
130.082108	125.044441
131.002716	43.149727
131.048798	47.15163
133.102371	205.643982
134.044373	21.921284
134.060211	6014.589355
142.065842	150.711395
144.080887	784.995728
148.11322	447.516327
157.081924	42.243847
159.080811	428.427155
159.100876	59.208462
160.113144	37.154758
176.107239	408.620453
178.07785	72.508789
190.080917	67.009415
193.101135	273.694458
204.093292	275.995056
205.101318	1460.818604
220.112137	708.890808
222.127457	6152.472168
222.136581	69.381134
239.125137	77.820595
240.13649	695.016541
250.158005	144.950439
258.150116	61.372448
268.167725	406.92804
278.148773	27.41544
295.18103	1249.850708
305.169647	49.214626
306.172424	41.092735
397.227203	666.360291
415.238312	2007.783447
433.251068	175.34848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214009
PEPMASS=374.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prasugrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1
INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214009
SCANS=2526
39.023067	173.9832
41.039265	187.261414
53.0392	19.723698
69.033607	50.984238
109.044823	4433.92041
109.049667	25.532097
109.059563	47.432632
115.054726	40.446388
121.044388	51.371273
123.024734	50.209507
125.040443	99.008751
127.019943	16.392782
127.054573	14.915833
128.062714	42.01125
129.036774	22.227942
129.070892	555.360901
129.076706	76.891396
133.043243	81.639
134.052734	579.279053
135.055344	24.471458
135.060791	651.761475
136.031647	62.345932
139.02066	40.714096
147.061356	312.56073
149.040115	1258.122803
149.050262	44.239109
149.076309	5276.11377
149.086624	13.104232
150.093216	40.134403
154.032516	51.59903
159.060593	34.543606
162.047958	86.188675
176.086304	184.472702
177.070877	6143.348145
177.080704	53.518509
178.10231	28.782583
206.097687	3225.52832
207.106659	34.017101
332.110321	69.190826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214010
PEPMASS=345.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphencyclimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214010
SCANS=2527
42.033981	208.098373
44.049698	1007.287415
55.054893	273.441376
58.029366	116.487755
58.065186	520.890076
67.055054	323.954437
68.05043	495.725098
69.070038	109.482933
70.065697	172.744644
71.061348	114.878365
72.044319	2639.989014
72.080917	748.735718
77.038811	155.225327
79.054314	1775.987671
83.060501	798.445618
83.084732	127.943039
91.054184	1785.637817
94.073128	34.350784
99.089485	134.843109
101.071571	154.510941
105.034706	102.498718
107.049355	2293.875732
111.091606	986.8172
117.069557	243.11763
129.069031	467.799103
129.102402	69462.070312
129.115829	533.322266
129.679062	17.140631
129.843872	20.195328
129.905853	14.433111
129.952896	10.126506
129.968857	14.085253
129.991165	33.007408
130.015427	22.525949
130.035431	17.313461
130.098404	103.020248
130.220078	56.87336
143.084366	85.588409
171.117508	418.923737
189.127029	443.489746
189.134888	46.953819
327.208008	227.273849
345.207703	11.817213
345.217041	1568.040771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214011
PEPMASS=517.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siponimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1
INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)
INCHIAUX=KIHYPELVXPAIDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214011
SCANS=2528
39.023476	79.382416
41.038696	57.712952
55.054508	473.836578
67.056007	174.086838
69.070389	1833.713257
79.05587	319.954437
81.07	3515.384033
83.086624	629.124573
91.054489	1436.407471
93.070412	270.60144
95.084938	337.959412
103.056618	102.662117
104.062538	89.904968
105.071091	359.681763
115.055603	108.089905
117.070641	749.151855
118.06662	541.391418
119.051384	357.068542
119.085838	2828.69873
130.077759	70.564087
131.084641	123.200447
132.044785	58.622871
132.080383	278.045807
132.087357	152.434769
133.045197	49.733425
133.06369	72.713844
133.069122	98.957626
133.100922	200.281616
134.072815	290.116974
135.060471	66.295448
139.036392	167.499893
142.065125	277.145233
143.084488	145.183578
144.080368	154.418625
144.093857	97.530823
146.060074	5737.663086
146.069839	99.238678
146.07782	14.875171
146.096237	58.843815
147.103775	149.51123
151.095001	73.977776
153.050125	608.756226
158.095276	256.228729
159.019852	61.361946
159.029343	27.911743
159.041367	47568.007812
159.056671	392.566254
159.407333	19.522818
159.924271	43.529526
160.075668	1430.79187
160.08374	54.634655
160.112122	8659.519531
160.136948	23.996964
161.056503	159.594589
162.127472	113.409248
163.070938	84.050301
173.056931	3275.057617
173.07222	24.747124
174.09108	343.804321
175.098511	1546.859375
178.122559	4544.36084
185.056396	613.610657
187.075317	34.546364
188.108139	89.199059
190.117752	84.13501
191.066483	88.328682
197.057831	167.6604
199.073105	334.22168
211.07164	503.093109
239.104492	4634.92041
239.121399	50.09129
239.131638	96.625511
241.119598	10094.083984
241.139343	33.823364
245.128494	80.568779
303.134247	380.004395
305.098816	65.613121
314.132507	110.462639
314.188477	108.483467
319.169037	75.138962
328.156464	90.5755
334.145416	215.985687
335.146851	100.690666
347.195251	10.300231
348.15741	4166.96875
357.183167	530.796265
359.201538	94.537895
362.170929	71.664543
371.197845	1542.976074
371.227814	116.935448
376.207001	181.354477
386.221832	3047.868408
416.219543	10150.660156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214012
PEPMASS=383.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IGN-2098 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1
INCHI=InChI=1S/C22H30N4O2/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27)
INCHIAUX=INJSHTCBZFXDQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214012
SCANS=2529
21.772322	109.0
27.850468	85.0
41.037556	106.0
43.05386	132.0
51.938248	98.0
53.038559	91.0
55.054466	96.0
56.049473	50.0
57.046276	124.0
65.038971	100.0
65.210075	109.0
67.054352	80.0
68.005554	42.0
68.049599	229.0
68.835701	51.0
70.051582	114.0
70.065437	1356.0
77.0383	443.623749
79.054077	293.0
80.048592	177.0
81.036011	130.0
81.043083	102.0
81.89933	45.0
82.065712	115.0
84.081001	745.149231
84.087753	236.850754
84.674187	58.0
86.096436	92.0
91.053894	2227.697998
91.060768	256.302094
91.066261	206.0
94.051376	44.0
95.048637	104.0
95.059357	176.0
95.513168	100.0
96.043854	552.0
96.068092	234.0
98.097359	361.0
103.054947	307.0
103.576981	51.0
105.035057	254.0
105.057587	103.0
105.068855	102.0
107.048851	3957.0
107.06118	281.0
107.908348	53.0
108.07972	101.0
109.038666	99.0
109.076035	290.0
110.071045	104.0
111.078865	264.0
115.055099	965.0
117.058014	123.0
117.166794	54.0
119.051178	93.0
121.066559	227.0
121.076714	239.0
123.054771	575.0
123.063583	99.0
123.081001	119.0
125.071884	91.0
128.062439	225.0
129.069992	1024.0
129.076569	121.0
130.050888	81.0
131.048676	664.102295
131.085709	720.0
132.080643	445.0
132.584961	42.0
133.065979	183.0
133.077316	135.0
134.097504	92.0
136.076263	112.0
139.07402	3304.0
139.088257	108.0
140.081772	4784.643555
140.094711	168.0
140.425095	61.0
141.069626	401.0
144.032547	41.0
144.055771	950.0
144.079681	119.0
146.073547	125.0
146.08493	64.0
147.092758	148.0
149.055527	117.0
150.067749	186.0
150.905853	54.0
152.073975	168.338058
152.081757	668.554626
155.057068	77.0
156.413376	90.0
157.062241	138.0
159.080658	3076.0
161.101288	129.0
164.081558	967.0
166.066833	64.0
166.096939	136.0
173.069168	72.0
175.084793	345.683746
177.0905	448.0
188.700974	136.0
190.097656	272.0
190.121109	189.0
192.113113	3857.640869
192.12587	330.362976
192.137024	810.239441
212.915909	93.0
216.113342	102.0
216.131821	43.0
224.401733	43.0
244.16333	301.327759
244.170578	747.672241
253.137817	51.0
263.119812	142.0
270.159607	90.0
281.126556	73.0
298.15451	6286.495605
299.022644	54.0
299.144867	124.0
299.370392	48.0
300.167145	119.0
303.088531	93.0
340.235077	281.0
381.237579	201.0
383.226868	130.557693
383.243073	3591.202637
1025.492676	108.0
1295.280396	145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214013
PEPMASS=514.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefuzonam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)
INCHIAUX=CXHKZHZLDMQGFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214013
SCANS=2530
69.04538	260.854553
80.049347	48.404533
82.945488	29.585236
85.009758	699.032837
97.01149	320.968201
98.006355	328.756805
99.00206	201.150009
101.017006	123.481819
102.000832	115.155678
106.028709	238.913589
107.059998	90.398865
112.022079	1344.518799
112.028534	113.20179
113.017899	58.548874
124.009499	98.989769
124.050201	532.116943
125.004532	2262.661621
125.016449	86.807968
125.999825	171.202271
126.012283	4141.725098
126.025475	39.248859
128.009171	105.461357
128.027634	1148.145508
138.012085	368.652283
140.016373	248.496613
140.0401	90.704552
140.999985	318.59201
156.012115	309.446564
156.024017	594.515442
163.034485	96.66819
166.031982	301.077301
168.99704	93.906815
181.016068	141.819305
182.025803	2914.410645
183.033478	5757.621582
184.005386	330.647736
184.016312	76.202271
185.028305	238.114944
190.043152	77.388634
193.014893	97.151108
195.036789	100.263657
197.056412	120.518311
199.982544	101.803398
201.046295	232.871552
209.011185	225.072723
211.027374	277.215424
213.983612	89.47049
225.045029	395.54541
227.004532	612.316223
233.049881	162.703445
241.035706	171.212494
244.064789	98.844322
245.046921	80.186371
249.026932	173.23407
250.011459	89.694321
253.989563	180.638596
257.015564	170.631821
277.022461	132.839767
285.010864	183.983002
294.042755	151.310623
349.014008	141.477249
397.056519	58.398865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214014
PEPMASS=516.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1
INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)
INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214014
SCANS=2531
199.046783	26.015629
222.006302	31.376251
274.005524	41.147171
294.013824	103.322708
314.023682	91.278259
323.041656	13.96459
343.026398	21.860229
343.042999	60.248791
343.053589	36.787716
351.036835	111.038948
356.018677	130.407532
371.010681	28.696701
371.042053	3715.033447
371.066101	45.705204
371.077728	38.718895
372.041626	339.823273
373.03656	47.955822
389.048645	37.501976
413.05014	23.850889
413.089172	4883.179199
413.116119	69.96479
413.335663	10.407031
414.083191	10.11811
414.768494	11.05907
415.077759	19.357349
415.084595	298.957031
431.09082	21.173832
431.101776	103.376556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214015
PEPMASS=538.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3965 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1
INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)
INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214015
SCANS=2532
366.077057	15.180684
420.046661	44.622238
422.054718	52.534855
435.072266	28.916576
464.094971	77.46994
466.067871	27.202394
466.081512	108.162354
496.08313	27.810965
508.122681	21.684542
538.129028	16.47867
538.135864	71.502846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214016
PEPMASS=275.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NISOBAMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C
INCHI=InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
INCHIAUX=CBDPCXYQNVDTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214016
SCANS=2533
25.611397	63.0
26.409172	11.0
36.841438	84.0
37.007191	166.0
39.01857	78.0
39.02354	905.0
39.027397	101.0
40.335289	153.0
41.0285	143.0
41.039047	2217.72583
41.050636	11.0
42.324261	11.0
43.05386	199.0
44.012394	107.0
44.477283	88.0
45.032055	109.0
53.038555	115.0
55.053833	913.0
55.062626	89.0
58.96006	68.0
59.049335	69.0
59.587624	14.0
62.023479	3258.0
62.034584	118.0
62.807644	25.0
62.989506	47.0
67.053062	103.0
69.046959	121.0
69.070038	5542.210449
69.074715	206.566193
69.077736	110.223213
69.618454	25.0
69.719398	60.0
69.752182	13.0
84.08844	34.0
87.080002	117.0
104.071083	270.0
111.119621	300.0
143.072845	91.0
190.144928	93.0
214.17363	87.0
279.711548	11.0
284.75647	11.0
299.889648	11.0
326.318817	11.0
365.095947	11.0
449.205994	11.0
468.992401	11.0
490.929779	11.0
533.286987	11.0
575.541504	20.0
843.516235	11.0
908.056152	11.0
1139.917725	11.0
1144.461426	11.0
1154.984497	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214017
PEPMASS=501.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolapitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)
INCHIAUX=FIVSJYGQAIEMOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214017
SCANS=2534
55.01783	174.089096
110.060219	399.566528
129.070831	153.153214
181.099808	119.303795
184.111984	128.453888
198.08963	376.090637
241.043793	376.367432
241.112183	10.432517
243.14447	286.293945
261.161774	68.785301
334.403137	10.567483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214018
PEPMASS=433.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Padsevonil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3
INCHIAUX=DCXFIOLWWRXEQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214018
SCANS=2535
45.034149	1098.175781
68.049431	70.658836
85.044815	123.357285
93.055817	76.338608
102.994652	64.85141
103.034927	29.705935
104.992516	36.569157
112.054855	32.914204
117.01384	22.294361
124.994949	49.152454
148.032516	27.341032
167.006989	165.156998
168.038116	517.685364
170.038101	37.392509
196.033295	800.932068
198.030304	30.342361
198.048935	40.939522
232.035904	250.984406
246.014069	131.034882
250.025162	4074.52002
252.020004	125.891991
413.052948	14.173388
415.045746	33.121315
433.050598	534.627136
434.074615	38.086639
435.047302	87.470001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214020
PEPMASS=403.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214020
SCANS=2537
57.069656	113.640305
127.054497	551.901794
145.064346	365.651215
155.049377	1979.373535
156.062241	94.966698
159.060501	113.086807
171.137039	95.478752
173.062531	363.99292
186.070648	319.250092
220.07724	67.682625
232.076981	1489.230713
232.088867	91.272171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214021
PEPMASS=583.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivosidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1
INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)
INCHIAUX=WIJZXSAJMHAVGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214021
SCANS=2538
103.031113	129.851929
130.039108	61.309219
131.06105	157.273895
131.072006	33.275887
144.053513	37.141258
156.056473	114.676079
157.064972	194.87851
158.016113	11.133759
158.071198	16006.270508
158.081512	58.572613
158.088959	30.457293
158.193253	16.233902
158.836746	23.751009
159.066299	66.72699
159.082169	109.940681
159.31102	13.960784
166.039536	59.923561
172.050354	235.509552
186.065857	27924.050781
186.08342	121.85437
186.092636	125.391312
186.21698	12.56218
186.84906	54.82444
187.187576	10.385764
187.334503	41.446186
204.077011	113.95079
214.061005	2348.727539
230.054169	314.365082
232.049423	102.396797
235.043976	170.110748
370.091949	893.583191
372.088379	176.985336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214023
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214023
SCANS=2540
70.064575	301.850525
97.075607	307.173218
98.084038	819.048218
112.105263	10.571608
124.099304	187.15947
145.077133	155.880539
299.149841	248.258926
342.153931	79.295181
373.186462	1055.841431
416.184265	199.063065
416.196075	301.869995
721.33905	10.428392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214024
PEPMASS=378.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Murocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC
INCHI=InChI=1S/C19H27N3O5/c1-20-19(23)21-14-15(24-2)13-7-11-26-16(13)18(25-3)17(14)27-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,23)
INCHIAUX=ZXISMUFCWBYFTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214024
SCANS=2541
31.543633	11.0
31.879728	11.0
41.094204	11.0
44.04818	108.0
54.323311	11.0
55.053886	97.0
56.050079	140.0
83.704048	11.0
85.088654	219.0
98.093498	105.0
112.111511	631.0
112.125221	69.0
138.185806	11.0
166.999451	11.0
226.938766	11.0
347.174957	98.0
372.807373	11.0
384.050598	11.0
407.811646	11.0
414.2948	11.0
455.875641	11.0
598.510559	11.0
660.130127	11.0
720.849854	11.0
971.805847	11.0
1284.201782	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214025
PEPMASS=306.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prosidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1
INCHI=InChI=1S/C18H27NO3/c1-3-17(20)22-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-21-4-2/h5-9H,3-4,10-15H2,1-2H3
INCHIAUX=IOLPYQBYMPDUNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214025
SCANS=2542
40.017982	58.810226
41.026043	175.939514
42.03381	277.276093
45.033085	3171.212891
56.04892	8777.838867
56.056461	113.270538
58.064571	23077.880859
58.073521	190.777405
58.202694	18.725767
58.468948	34.247829
58.587898	19.805779
70.065643	112.065804
73.064789	1545.877197
74.059761	358.823273
84.080208	319.350281
91.053879	1287.970337
102.090813	11209.442383
103.054161	610.230774
115.054863	145.261246
117.064331	131.178345
117.070938	156.070312
129.065781	28.875717
129.072403	67.97702
131.084808	231.809326
157.102539	83.640648
174.126968	92.421692
186.127075	1542.347656
188.143982	59.5191
232.169495	1374.300293
260.163025	245.514618
306.207489	724.015503
306.220581	19.047548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214026
PEPMASS=394.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQW4X08BXE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2
INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27)
INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214026
SCANS=2543
44.012798	696.294312
44.049423	1344.946167
53.038219	278.414551
55.017639	198.313644
55.053661	2641.625244
69.033478	124.984482
70.065346	2324.854248
70.07074	75.399979
77.038811	129.574844
79.053253	344.725708
80.049217	177.336151
81.034721	219.252563
82.065224	124.97982
83.04892	62.927074
91.052177	76.160446
94.064178	293.869904
96.080833	427.497925
98.041824	54.94751
98.059677	61222.667969
98.071663	515.293335
98.093674	43.296749
98.145378	26.720837
98.186378	33.966595
98.209663	26.215418
98.243797	11.749138
98.347244	105.100052
98.353355	82.699463
98.588791	13.531871
98.668777	22.869808
98.676285	29.636648
98.810295	24.310604
98.864311	48.008255
98.921753	12.947426
99.057068	324.437286
99.188057	13.643775
103.053337	177.62825
105.068024	193.335281
106.064896	4882.256348
106.076813	140.704849
110.059296	856.93866
112.075668	2367.989258
112.084579	46.164768
118.064857	173.201096
124.075119	375.970276
124.094772	44.025665
126.091446	93.677963
127.085709	57.5214
131.049683	91.508247
131.070145	77.31282
137.059921	405.439178
139.085983	227.50769
141.10231	4621.144043
146.097107	141.675034
160.075073	14.54817
161.061142	83.629601
163.075363	972.181396
175.087143	96.093399
244.14389	74.817528
260.12851	1697.569336
261.128845	30.288855
272.130127	71.394768
289.156097	1441.579956
394.212372	1977.970825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214027
PEPMASS=415.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138779-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1
INCHI=InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)
INCHIAUX=DLGGQRFVOGBFAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214027
SCANS=2544
39.023678	113.134338
41.038536	399.574493
43.017632	76.318146
46.065186	608.374268
55.040722	226.113449
55.053886	80.529861
56.049084	533.999512
57.0695	4978.947754
57.08065	74.787064
58.028072	1036.949219
58.064728	144.098267
69.056335	90.513313
70.064545	2014.072876
71.072754	453.551422
72.044159	126.051071
77.038376	115.183578
79.053955	453.566711
84.0812	262.460876
85.088425	1924.587524
88.076279	69.564369
91.053581	2559.989502
92.374046	68.813301
93.069321	248.419174
97.051491	378.927277
97.076195	160.849701
103.053879	533.035706
103.059471	100.199303
105.069489	3756.689209
107.049179	1535.314453
107.084923	89.961693
111.067802	134.957001
111.091164	398.620758
112.074959	184.44548
114.078674	164.863525
115.053841	590.559753
117.07093	279.191772
119.048859	775.259705
119.08506	327.89389
121.02742	319.09787
121.064377	2234.36377
128.092987	132.287979
131.04863	751.476379
132.091675	123.415939
133.064835	2969.600098
134.097061	237.551987
135.042374	115.62204
135.080231	1249.267578
145.064301	854.385498
147.04245	148.062714
147.067078	260.753662
147.117447	676.091492
147.127289	98.230415
148.048935	120.008286
149.060272	857.216187
158.096497	121.123619
159.054489	145.555405
159.079498	216.083466
160.112427	282.842194
161.059479	1778.611084
162.091171	2040.889648
163.075424	993.588379
163.113693	397.28006
165.06958	225.495026
171.046555	250.590714
174.091705	304.619537
175.123077	107.841049
176.072235	88.059502
177.114243	93.846771
177.126999	2723.032471
178.077667	146.738205
178.086411	1136.40564
179.091614	66.208664
188.071121	528.023926
189.053452	273.839569
191.083237	80.085121
191.143295	1062.600098
192.093063	65.98027
192.13829	125.371574
193.062042	98.45842
194.074768	81.787285
195.07901	145.46492
205.100235	91.463539
206.082611	434.475494
206.154251	68.506393
209.095886	218.418991
211.075836	175.206039
218.154358	142.64444
219.156219	75.254013
223.07637	416.707764
223.110931	292.565399
232.16925	91.218246
233.094437	236.621811
233.132095	60.331989
236.080536	56.521069
237.091049	676.746094
237.126999	467.504608
239.106384	1154.531372
251.10643	2820.536377
251.138428	175.583435
263.096313	95.283394
267.175049	158.372055
269.116882	1587.393188
269.127838	68.159515
269.155945	163.488373
279.100983	407.95105
279.137146	1464.673584
292.143646	123.22583
293.152802	179.239243
294.161438	1725.5802
295.144073	63.637947
295.168549	1982.296509
296.125885	336.468719
296.134033	107.132484
297.114044	125.142334
307.168915	2229.980469
308.193115	238.573547
308.200287	1614.7948
322.215179	468.221344
323.146698	75.729126
323.22171	104.565804
324.19574	932.910278
325.181854	399.832733
335.162384	79.732079
338.170959	117.949394
338.212677	511.378052
339.218964	1107.365479
339.252563	91.135185
341.185944	480.889465
352.188721	160.047028
352.22522	89.004066
367.201324	385.82666
380.220551	73.475342
382.226807	137.900818
397.227356	159.60257
397.248505	33498.453125
397.275665	175.234116
398.220154	84.409302
415.258362	142.080627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214028
PEPMASS=433.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159551 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1
INCHI=InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)
INCHIAUX=OPPQEWZOPDBGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214028
SCANS=2545
43.017097	112.49044
44.012123	251.192642
55.053886	93.641411
65.037224	163.764374
77.03772	552.165588
79.053375	1002.784607
91.053642	16263.841797
91.062057	105.352669
92.200531	32.111229
93.069115	320.822968
103.053513	2651.742432
104.048759	117.279579
105.069786	7385.169922
105.841019	18.275667
106.064651	11579.964844
106.593018	22.091305
107.047607	32.987324
115.053192	802.236511
117.056671	337.123962
117.06929	592.679565
118.064301	929.657654
120.080475	4604.771973
127.055298	234.913025
130.064926	26050.34375
130.073181	69.197327
130.07814	150.967453
130.199081	33.153351
130.978027	10.336028
131.048965	12.871781
131.060043	49.086796
131.084442	88.600403
132.079483	1279.233154
133.100677	292.211212
134.028763	24.466091
134.050186	101.637749
134.059799	9079.581055
134.074402	63.551445
135.008301	16.290895
142.064835	151.314285
144.080276	1426.042236
148.075485	96.113197
148.11232	353.345947
159.079987	626.498779
160.094498	60.175278
176.106934	473.427887
178.07666	196.777939
180.093002	97.948799
181.101486	111.375938
193.101624	583.137207
203.084473	169.795441
203.118301	34.995747
205.101059	2265.718994
205.118073	12.927386
206.136383	16.937538
220.112442	1353.136597
220.123444	49.965919
222.127335	10320.037109
222.144272	18.895046
224.144806	31.262115
239.129868	157.567535
240.124863	55.543545
240.137878	1110.729126
250.160187	420.770813
251.145782	36.728027
253.13356	64.647614
258.149536	68.225266
261.124451	59.162964
262.156464	34.629223
268.158752	33.56604
268.169586	781.925537
279.158295	114.312782
295.180328	1262.869629
305.159576	103.435516
306.143494	45.969864
309.195251	72.607826
339.156555	56.163177
355.178894	132.277466
380.203491	81.103882
397.166504	68.821716
397.228485	1951.973267
415.237488	3373.434082
433.245117	61.767818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214029
PEPMASS=345.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphencyclimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214029
SCANS=2546
42.033619	332.527649
44.048809	1323.253662
55.05341	209.738617
58.02858	128.266846
58.06477	624.792114
65.03746	85.868637
67.054276	137.984558
68.048813	676.081177
69.070358	81.385742
70.064301	110.625656
71.059219	350.081482
72.044067	3274.629395
72.080345	884.404236
72.944847	23.44492
79.053696	2119.447754
83.059875	1085.505615
83.065842	39.912853
83.085594	161.159058
88.658859	55.350677
91.053673	1357.52478
93.069572	179.117493
93.093826	42.442471
97.064873	19.225641
98.082611	66.052292
99.092117	297.977936
101.070335	234.387833
101.080795	41.171898
105.070602	130.750595
107.049004	2238.398193
108.02446	12.512293
111.09201	1004.221619
115.054024	93.308014
117.071182	121.804573
118.071587	74.835732
123.079651	11.957961
128.060425	69.413658
128.960526	74.200111
129.054291	18.947969
129.070114	664.650024
129.085724	95.136162
129.101913	85206.140625
129.115387	1132.276245
129.122589	23.021011
129.256332	38.022781
129.666534	24.497223
129.809143	12.33211
129.908829	28.822624
130.05513	12.815379
130.066925	15.062882
130.143967	23.024534
130.27774	15.856374
130.30722	26.679209
130.409271	12.687256
130.43132	16.389101
131.062424	24.635874
143.085587	238.452621
157.097046	13.843224
171.117416	347.878998
189.129593	583.440186
327.207672	339.209595
345.215637	671.591431
345.220612	1362.537598
345.228363	26.733879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214030
PEPMASS=583.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivosidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1
INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)
INCHIAUX=WIJZXSAJMHAVGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214030
SCANS=2547
28.505697	41.914963
43.016285	31.137325
76.01693	140.703934
103.028259	116.171333
105.07003	25.141071
111.078239	17.667562
123.041321	39.825836
123.116058	34.454174
128.062866	59.049843
129.064117	66.562454
131.060013	143.460327
132.064758	30.9529
136.056412	31.548485
137.013641	51.378487
141.043579	73.534409
143.0466	70.577087
147.117371	21.950096
157.062332	301.169678
157.982193	36.689533
158.018204	13.73614
158.060013	73.990044
158.071335	25712.765625
158.086014	255.140564
159.027191	26.024605
159.098358	21.457872
163.030212	92.45079
167.108139	20.963854
172.052094	383.790558
182.089493	22.37962
185.730179	31.914516
186.037949	47.2355
186.066147	48225.640625
186.082077	318.427521
186.468811	13.944998
186.669266	10.403326
186.798447	30.444906
186.826828	18.862507
186.83403	36.494774
186.863052	10.401099
186.904785	27.775164
186.997604	26.171034
187.014786	38.349014
187.136246	10.189911
187.182358	23.51449
187.249557	23.98925
187.37674	34.214325
187.701736	15.991673
187.737427	18.639271
187.846024	24.739071
188.077652	62.717899
214.061066	4047.658936
215.298294	28.550543
229.066223	42.169392
230.054352	571.290955
232.051086	219.034882
235.044556	177.664597
236.048447	32.897301
359.039978	38.86935
370.092072	1035.87085
372.089508	415.762177
517.67749	34.282749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214031
PEPMASS=383.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IGN-2098 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(=O)[nH]c(NCC=CCOc2cccc(CN3CCCCC3)c2)n1
INCHI=InChI=1S/C22H30N4O2/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27)
INCHIAUX=INJSHTCBZFXDQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214031
SCANS=2548
41.038845	27.0
43.066559	104.0
53.037956	120.0
58.662014	20.0
68.049156	85.0
69.033478	132.0
70.051155	120.0
70.065132	540.0
79.053024	212.0
82.065407	149.0
84.079735	519.0
84.09391	112.0
86.095802	230.0
91.053642	1519.0
92.887993	85.0
94.064835	117.0
97.046303	135.0
97.075249	761.0
98.095627	200.0
99.879555	11.0
103.008461	67.0
103.054695	59.0
104.999397	73.0
105.068916	338.0
106.064278	112.0
106.120895	89.0
107.049515	1063.0
108.079491	380.0
109.076195	420.223297
109.82872	23.0
110.07148	139.0
111.078491	352.770691
115.053391	162.0
115.057732	203.0
117.057831	165.0
117.071426	83.0
118.036957	23.0
118.086449	124.0
121.062737	73.0
121.687386	65.0
121.701248	50.0
122.079254	89.0
122.997238	11.0
123.053658	213.0
124.112808	111.0
129.069885	435.09259
129.080048	11.0
131.048569	92.0
131.085754	947.0
131.091721	103.0
132.042923	81.0
138.067673	69.0
139.073593	1616.0
140.072296	237.590912
140.081604	2858.725098
140.094025	97.0
140.879608	11.0
141.06813	431.0
141.308701	11.0
144.056778	287.019989
145.167679	53.0
150.064026	79.0
150.081345	64.0
152.083206	541.0
152.09877	73.0
159.080231	2214.671387
159.605911	48.0
161.095551	80.0
162.17981	11.0
164.083252	768.0
166.096756	394.0
169.076111	64.0
174.029572	136.0
175.087875	368.0
177.089233	224.0
177.310257	11.0
186.112778	107.0
190.097794	55.0
190.123779	126.0
192.11293	2712.013428
192.131012	198.0
192.140564	460.0
193.154633	102.0
216.111694	11.0
237.497665	11.0
244.173492	97.0
258.782104	28.0
267.307587	37.0
272.447205	13.0
297.750885	11.0
298.155151	3151.0
298.171112	68.0
298.17926	11.0
298.209076	59.0
298.3013	29.0
299.148254	108.0
319.523285	11.0
382.230621	11.0
382.439453	11.0
383.10318	24.0
383.243378	1648.473999
384.235291	50.0
384.269165	78.0
385.911896	35.0
395.785736	11.0
461.243378	11.0
572.727661	11.0
602.312866	11.0
689.372375	11.0
746.785034	11.0
861.164307	11.0
920.046143	11.0
1229.281982	11.0
1290.1073	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214032
PEPMASS=299.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piribedil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(N2CCN(Cc3cc4c(cc3)OCO4)CC2)nc1
INCHI=InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214032
SCANS=2549
32.085796	10.493505
51.02261	5103.703613
55.017193	89.571442
56.049484	121.026062
65.038445	310.013397
68.049965	219.974274
77.038223	33833.867188
77.04879	175.610489
77.226685	15.571441
77.767296	50.467442
79.017532	175.129807
79.054108	16644.431641
79.064537	174.038879
79.473892	38.415569
81.031456	81.818153
93.034866	117.311653
95.048637	894.332336
105.033325	15398.02832
105.044739	921.597229
105.215187	29.532473
107.048546	1024.947754
120.053902	169.441635
134.863358	73.090927
134.947266	46.701332
134.983765	59.428474
134.996506	25.194838
135.027679	188.727142
135.032593	129.23381
135.044479	169289.375
135.057938	3706.49585
135.146713	43.766277
135.190033	23.15587
135.20372	21.142881
135.381485	178.714325
135.388245	201.233978
135.584747	31.220732
135.592972	11.987011
135.627747	11.0
135.642456	68.766281
135.724091	40.610325
135.778671	37.987011
135.825363	33.571442
135.948059	76.94796
136.003174	23.675354
136.276001	35.545464
136.452087	32.714237
136.651871	35.298752
136.814667	15.428559
137.072906	12.532473
146.071198	151.220642
163.097748	508.427368
308.612793	10.493505
1125.529053	10.493505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214033
PEPMASS=352.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-20627 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1
INCHI=InChI=1S/C18H26ClN3O2/c1-11-4-3-5-13-8-12(6-7-22(11)13)21-18(23)14-9-15(19)16(20)10-17(14)24-2/h9-13H,3-8,20H2,1-2H3,(H,21,23)
INCHIAUX=IDNZRSXQOGDYGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214033
SCANS=2550
44.049603	88.671951
53.038727	52.903561
55.053474	893.375977
56.048904	172.915634
63.022804	161.114731
67.054131	450.378479
70.064301	46.205338
77.040253	83.474823
79.053543	122.299721
81.068665	459.671356
90.032951	1434.839966
92.049568	269.387482
93.056778	723.653442
95.085548	155.221405
98.095772	1248.326416
113.00264	967.304504
115.001175	19.079084
120.045006	216.591583
124.112801	447.906067
125.902191	10.651432
126.010063	2101.520508
126.019821	53.813602
128.007523	161.973236
128.026413	889.945801
140.997086	3195.657959
150.127274	418.088806
152.143112	6065.71582
152.15686	48.804401
154.006668	295.484802
156.020782	199.939529
168.992554	874.823242
169.002777	198.023514
169.170074	621.768433
184.016174	37831.089844
184.032623	186.820435
184.036911	28.621965
184.697983	25.712255
184.825134	39.44865
184.960266	54.643772
185.097	26.879358
185.105423	19.461739
185.678543	18.232018
186.012543	3135.755127
187.005188	88.729408
352.179169	2937.06665
352.193909	43.875069
352.207062	81.765625
353.189789	285.962952
355.141968	13.370124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214034
PEPMASS=514.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefuzonam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)
INCHIAUX=CXHKZHZLDMQGFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214034
SCANS=2551
56.012459	119.888039
80.050423	84.190666
81.044182	111.72934
85.011116	314.228546
97.011421	111.414124
98.004471	91.171486
107.057541	42.496132
111.013718	81.921646
112.021469	1216.889893
124.050484	105.619614
125.004158	461.624725
125.009331	82.108154
126.003403	78.134911
126.011566	2356.134521
128.006989	126.975677
128.028671	376.085266
138.0103	195.412216
139.0327	223.696594
140.015671	145.795654
140.99855	189.128708
154.008789	49.128387
155.017212	98.159149
156.008377	59.400845
156.021072	201.404327
166.007339	113.821907
166.031677	147.098251
181.014618	232.584488
182.025238	2052.901611
182.042816	44.898602
193.018524	70.497955
197.048935	112.685173
201.044022	260.266235
210.021912	193.944656
213.044632	246.929504
225.043152	166.14679
227.006714	242.719803
233.045975	155.601959
237.033173	40.89164
241.040405	347.278137
249.025528	123.73246
250.011917	162.645493
257.017059	143.845688
278.020599	64.434608
285.010468	82.751457
293.038666	23.202648
294.050232	173.14537
324.057831	39.587353
366.031525	666.113281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214035
PEPMASS=326.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritrexim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1
INCHI=InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
INCHIAUX=VJXSSYDSOJBUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214035
SCANS=2552
55.017277	174.266708
91.053947	501.888702
119.061287	80.869087
121.064468	550.062134
123.079765	183.428787
133.063828	452.341034
146.071732	91.299469
151.073837	465.726379
171.067245	65.777054
174.077225	91.446106
175.085541	1003.048645
187.084671	99.878601
188.093338	247.571213
213.100937	278.235474
218.416489	31.098515
238.091431	50.550461
249.100586	91.104675
261.078766	83.939766
268.117096	280.969879
277.1073	337.590851
279.089661	269.459686
280.118286	299.718933
284.137421	712.769226
292.118561	378.501678
294.107727	54.693573
294.134857	16288.745117
294.158325	83.091476
295.105255	67.838409
295.128998	194.088165
295.538239	33.927685
295.726685	47.428383
296.086823	23.01148
296.102234	352.962616
296.113983	13314.166992
309.134399	852.173096
311.137726	1227.613037
326.160828	10491.956055
326.178589	130.367752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214036
PEPMASS=374.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prasugrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1
INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214036
SCANS=2553
37.006741	59.427486
39.022396	320.403717
39.022926	106.8433
41.038063	879.684143
43.017288	150.195709
53.038376	160.023529
83.02948	78.75396
101.039742	94.441666
105.068611	21.538921
109.044678	9921.460938
109.053345	171.221863
109.058113	71.048454
111.026955	24.293833
112.046555	35.396656
121.044724	377.836487
123.060776	86.012573
124.05481	89.83329
125.038933	150.480011
126.013931	66.582611
127.021034	353.073639
127.055466	103.703865
129.042313	60.194107
129.069733	1510.097656
129.083374	13.486038
133.045242	134.059174
134.052261	1153.882568
135.060242	1618.510986
135.068573	98.552666
136.03093	171.463684
136.054779	94.075745
141.036591	101.200081
147.060165	795.558472
149.039825	2925.285156
149.055634	39.665222
149.075974	12429.544922
149.088165	165.587601
149.102249	32.880039
154.030655	125.670433
157.064972	38.495777
159.061371	74.610252
162.047104	293.119324
176.087326	393.457672
177.071152	14964.158203
177.082474	149.697342
177.096924	13.88369
177.261261	29.387199
177.839569	13.248202
178.101486	57.766937
186.073044	92.385681
192.082321	61.851307
206.031906	22.063805
206.097763	10756.469727
206.108368	20.702925
206.116501	32.240112
207.110413	79.454498
332.112122	172.64743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214037
PEPMASS=516.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1
INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)
INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214037
SCANS=2554
58.0284	54.273636
81.069633	10.423871
95.084885	33.552814
97.063469	18.466625
111.079918	11.56886
123.042023	23.814732
123.07901	13.62182
164.001572	16.757116
197.038971	35.050644
205.970901	22.382097
218.017029	42.980419
238.023102	30.39517
253.140945	13.03952
258.019196	58.863861
266.020081	32.994194
281.169373	44.342922
286.023804	39.092144
294.011322	62.382809
302.047821	52.938808
314.019867	121.883507
323.043243	84.307564
323.172577	14.57596
343.045624	163.672852
351.036011	109.60601
356.010315	52.673504
356.018738	72.995132
371.027191	27.466024
371.041443	5419.073242
371.060059	119.332619
373.037201	150.712967
373.042206	14.431239
389.053925	104.883629
413.08902	7743.952148
413.116882	41.517929
414.077942	36.03854
414.109985	17.309647
431.098907	113.198708
693.919373	27.946095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214039
PEPMASS=373.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bicyclol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO
INCHI=InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
INCHIAUX=KXMTXZACPVCDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214039
SCANS=2556
43.017799	39.952065
67.053894	59.063259
79.052513	23.01786
81.06971	29.205996
97.064972	61.008606
115.052841	39.46336
121.099747	57.133698
139.054596	100.276917
152.063583	42.71756
155.051376	40.969639
169.062698	56.30946
183.045532	91.823891
197.060791	43.114712
198.06665	89.568214
211.03714	56.890911
213.090591	147.898148
226.060486	65.03376
226.064178	24.223122
228.073898	35.425884
238.063095	79.299866
240.042969	93.830582
241.087051	65.079903
253.047562	41.193932
255.064163	159.672607
268.035767	118.894043
270.085876	82.881226
282.054047	19.9042
283.060516	257.839081
283.08725	15.118993
296.030609	40.340473
298.050293	71.357788
299.054169	441.064087
311.052643	75.662277
311.055908	303.443542
313.075043	77.200775
314.077972	907.190918
326.03183	71.791458
326.039856	86.348106
341.065887	439.698395
341.078156	48.236698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214040
PEPMASS=413.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bicyclol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1CO
INCHI=InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3
INCHIAUX=KXMTXZACPVCDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214040
SCANS=2557
43.018143	67.893044
67.053894	33.572418
95.08667	28.924383
97.065643	44.185825
123.082619	84.502335
171.117722	18.672663
225.114639	11.033346
413.086792	43.94289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214041
PEPMASS=501.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolapitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)
INCHIAUX=FIVSJYGQAIEMOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214041
SCANS=2558
43.016552	89.719826
53.038326	306.40918
54.033794	238.982544
55.017551	2668.76123
55.053127	108.42482
56.048962	222.17421
59.046116	33.091789
59.059662	59.830402
68.049103	65.034668
70.064949	490.979401
72.043793	119.030655
77.038582	90.393837
79.05439	427.368286
80.048492	185.543655
81.033478	80.576782
81.069977	307.708344
82.06472	1135.831177
83.04866	222.391006
84.044189	671.498657
85.075661	1840.080933
91.05381	2657.042236
91.060127	45.512932
91.067268	25.279896
92.050865	31.457865
93.069374	109.814301
95.048119	198.795715
96.044144	3284.608398
96.063225	45.482979
96.080208	184.68042
96.085518	43.085274
98.059456	1546.973511
103.053596	96.645096
104.04953	112.58577
105.033264	889.708923
105.069168	1206.557983
105.083595	48.958591
106.064987	327.071808
107.048233	256.116455
109.063187	118.367073
110.059654	5343.19043
110.069504	49.645168
112.016159	43.434254
112.075485	417.149841
112.084663	54.811481
113.070625	4859.665039
114.068405	114.534805
115.054268	262.633545
117.057716	189.080276
117.069511	1374.034302
119.083443	56.579639
120.08075	164.431335
121.063469	60.94009
122.060165	353.571594
123.04715	85.391403
124.075798	434.092346
125.070007	64.748192
126.056694	22.982197
127.08609	676.17926
128.056137	63.560547
128.0625	183.690659
128.070282	25.71636
129.069717	3669.083496
129.082535	30.465872
130.064133	227.314636
131.048798	18.685825
131.084122	270.477631
132.080307	1013.113342
133.06517	327.282745
133.076782	63.235241
134.060257	82.029877
134.096634	396.39093
136.07196	108.057945
138.090622	549.082642
139.085709	52.635994
141.069382	357.480499
143.085037	183.192764
144.080795	186.055573
146.097931	114.860992
147.082718	102.205551
148.07637	173.774979
151.08667	92.151466
152.04277	131.665482
152.069717	28.663509
154.077301	86.267113
155.085449	869.953003
155.098312	23.252726
156.080582	290.781158
157.099609	227.877533
157.105057	48.331539
158.096939	90.314484
160.111145	87.91748
162.130219	32.782513
165.069733	82.359779
166.07637	172.975204
167.085373	1324.73938
169.102463	233.586716
170.097122	177.467499
171.116577	153.658981
172.110779	144.663422
174.125259	73.835304
179.086075	61.810249
181.085037	33.936581
181.10083	587.058838
182.096634	58.975552
183.116425	131.00502
184.112198	2497.307617
185.089188	46.93829
185.097733	113.989189
185.106628	69.59539
191.08313	36.344532
197.096298	324.348846
198.091385	7815.928223
198.127472	509.335083
199.111572	297.992981
201.032501	1660.652832
201.089706	42.057755
202.122757	1425.702759
202.12764	45.320091
209.096619	279.912231
212.104904	143.507675
214.119965	211.090149
214.128006	26.228004
215.116028	86.443306
216.138184	275.782043
221.038437	2001.00647
225.1371	23.777645
226.123001	5901.21582
226.136429	19.482344
227.107849	263.433105
227.140305	37.753727
241.044693	7816.276855
241.13562	34.048561
242.156052	30.455376
243.123917	112.448296
243.149658	7069.778809
243.186722	19.24822
244.133575	2850.822998
255.155884	39.416264
259.141266	65.255409
260.154297	166.4245
261.159485	4067.201904
261.172668	38.49527
261.179352	46.715523
318.089844	73.554825
424.150421	85.76786
442.158539	453.530212
484.163635	101.060028
484.169983	325.267151
485.168671	23.141869
501.196075	1688.760254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214042
PEPMASS=455.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Padsevonil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3
INCHIAUX=DCXFIOLWWRXEQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214042
SCANS=2559
101.003441	77.0
116.192802	11.0
137.058212	124.0
151.041077	155.0
153.053268	142.0
156.999466	52.0
164.411606	11.0
201.003601	110.0
209.079269	79.0
225.071121	102.0
243.085037	98.0
264.929962	11.0
288.767883	11.0
341.071167	60.0
455.041016	73.0
536.528259	11.0
661.761414	11.0
694.064941	11.0
694.28009	11.0
872.521362	11.0
926.03949	11.0
1011.270508	11.0
1014.969971	11.0
1075.161987	11.0
1117.555054	11.0
1143.452271	11.0
1156.191772	11.0
1156.768677	11.0
1250.585938	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214043
PEPMASS=433.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Padsevonil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3
INCHIAUX=DCXFIOLWWRXEQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214043
SCANS=2560
45.033195	1429.131104
45.037239	73.053558
48.023994	28.038311
69.054733	31.332178
74.998978	109.738419
83.02877	64.614334
89.018784	40.548183
92.051125	51.844116
99.000771	11.899586
102.993843	200.03656
103.035309	283.80542
112.056221	104.146858
119.005432	40.809746
119.086586	12.663407
124.996246	41.050529
131.071243	46.956535
132.062042	189.036316
134.016861	46.326496
139.07399	28.589731
148.034302	93.186615
160.057907	53.433235
166.110992	23.874598
167.006699	115.137016
168.037811	563.686768
169.00412	40.363949
174.992676	23.350014
196.033722	1598.556763
196.047485	62.179272
198.029922	221.437485
232.032455	190.127792
232.036728	88.911293
246.0177	89.361397
250.025467	5982.282715
250.039337	34.007317
250.160751	18.187681
251.022461	48.411716
252.019394	191.419037
413.042297	33.005322
413.048462	199.740494
415.044098	90.467751
433.038574	29.214725
433.053253	751.739807
435.049652	134.171921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214044
PEPMASS=403.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214044
SCANS=2561
85.063866	36.733147
127.046761	50.506149
127.053818	922.522705
127.064774	99.846352
145.063843	244.288559
155.048721	2494.362061
155.059799	455.649658
159.061844	111.926598
172.053894	105.804504
173.063049	396.493195
220.076859	50.160423
232.07756	1595.259155
405.224487	62.118668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214045
PEPMASS=425.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipiprant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214045
SCANS=2562
43.017883	44.869869
105.071449	17.273924
111.081085	42.342014
221.117523	14.275205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214046
PEPMASS=517.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siponimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1
INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)
INCHIAUX=KIHYPELVXPAIDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214046
SCANS=2563
35.698082	116.0
37.006744	140.0
39.022736	151.0
41.038288	415.0
46.598324	115.0
51.022598	118.0
55.053772	1986.0
66.198799	132.0
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69.068954	5085.0
79.053787	870.0
81.069717	6459.0
82.065407	125.0
82.078217	126.0
83.085037	1133.0
85.042847	112.0
91.053642	3494.0
92.061844	129.0
93.069496	826.0
95.085358	1200.0
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103.054169	297.0
104.06076	235.0
104.072845	120.0
105.069229	509.940613
106.04126	317.0
106.076637	1174.0
109.044586	770.0
114.054329	131.0
115.053894	161.0
115.307373	132.0
117.068886	2551.294189
118.064049	881.0
119.050789	511.812042
119.085297	6632.048828
120.080544	172.0
128.061005	354.0
129.070572	303.0
131.083313	220.0
132.079391	730.0
133.042236	161.0
133.064194	194.0
133.101669	455.0
134.072327	813.0
136.082367	187.0
137.072922	125.0
141.049301	116.0
142.060242	127.0
143.085907	129.0
144.078293	215.0
145.08847	131.0
145.093445	171.0
145.100906	264.0
146.059738	10712.0
146.07515	203.0
146.098022	113.0
146.826309	113.0
147.092865	177.0
147.104294	325.0
150.092072	218.0
152.110397	122.0
153.050003	326.0
153.0578	257.0
154.055573	125.0
158.097122	816.537537
159.003799	218.0
159.027618	254.0
159.041519	100093.554688
159.056778	2175.0
159.407562	198.0
159.415497	169.0
160.075165	2465.722412
160.112152	15336.427734
160.122238	119.0
161.054657	186.0
161.095535	152.0
167.621109	118.0
173.057281	6184.260254
173.078339	119.0
174.066879	117.0
174.092133	1135.0
175.099396	2589.102783
178.12262	9462.0
179.068497	234.0
179.086075	126.0
181.099731	197.0
185.057343	1355.0
187.03566	510.0
188.105682	164.0
190.122314	228.0
191.065628	154.0
197.063263	339.0
199.067932	264.0
199.074417	320.0
199.08876	187.0
211.07135	806.632629
215.08548	121.0
219.098648	385.0
221.112854	117.0
239.104813	8598.329102
241.120331	15787.310547
275.103027	212.0
288.139709	199.0
289.117645	129.0
303.137238	732.0
314.13623	122.0
317.149811	124.0
318.164825	185.0
328.15329	156.0
329.154205	115.0
334.137512	435.562256
334.144318	202.437744
335.139404	143.0
336.158417	407.0
348.157074	7880.329102
349.150177	387.0
349.214752	125.0
356.193481	117.0
357.181427	832.0
362.170929	394.0
363.169434	151.0
369.170349	201.0
371.197174	1807.025391
376.208313	692.0
386.222198	3943.77002
396.217407	228.350006
416.22049	19203.0
416.248077	145.876785
416.252167	139.941391
417.240326	254.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214047
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(=N)NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214047
SCANS=2564
70.065155	214.903854
97.0756	1398.369141
98.08371	2225.068115
111.091232	150.534576
124.098038	481.489685
145.076614	377.1716
170.104935	166.503128
185.128769	195.644485
211.145767	223.087097
299.15097	835.654175
342.156464	514.348999
345.153748	106.426384
373.186981	3400.36377
388.204926	71.541267
416.193329	1280.0354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214048
PEPMASS=378.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Murocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCCC2)c(OC)c2occc2c1OC
INCHI=InChI=1S/C19H27N3O5/c1-20-19(23)21-14-15(24-2)13-7-11-26-16(13)18(25-3)17(14)27-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,23)
INCHIAUX=ZXISMUFCWBYFTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214048
SCANS=2565
37.498116	11.0
41.03838	137.0
44.049744	113.0
55.053631	163.0
55.73819	11.0
56.049091	389.0
57.68615	37.0
58.065472	216.0
65.122513	11.0
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70.066803	529.0
70.32653	33.0
79.02681	11.0
82.065712	103.0
83.08474	110.0
84.080147	980.38855
85.562447	11.0
90.388	11.0
94.037674	116.0
96.080399	86.0
98.096962	431.0
100.412605	26.0
101.572708	11.0
107.050217	133.0
111.099976	34.0
112.07885	24.0
112.111801	4294.751953
112.631561	68.0
112.801643	11.0
113.107109	94.0
113.112541	114.0
113.205681	11.0
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150.05452	126.0
234.039688	89.0
263.077393	12.0
321.180725	180.0
348.162048	93.0
454.971008	11.0
475.375641	11.0
540.282104	11.0
633.979187	12.0
638.051086	11.0
639.750183	11.0
706.82605	11.0
797.782227	11.0
817.743958	12.0
844.731079	11.0
934.360413	11.0
1068.746216	11.0
1157.216675	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214049
PEPMASS=306.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prosidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN1CCC(OC(=O)CC)(c2ccccc2)CC1
INCHI=InChI=1S/C18H27NO3/c1-3-17(20)22-18(16-8-6-5-7-9-16)10-12-19(13-11-18)14-15-21-4-2/h5-9H,3-4,10-15H2,1-2H3
INCHIAUX=IOLPYQBYMPDUNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214049
SCANS=2566
21.662302	99.0
23.076481	133.0
28.337238	30.0
30.340387	149.0
39.117531	93.0
40.990101	121.0
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42.033859	631.0
42.804657	34.0
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45.03334	1964.097778
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58.064911	23819.005859
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58.30452	13.0
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72.0812	116.0
73.065063	1583.591675
74.059959	561.0
82.065712	89.0
84.081245	90.0
91.023727	51.0
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102.091278	6962.866211
102.102081	84.0
102.397476	40.0
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143.085754	146.0
148.094711	11.0
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186.128387	1740.006592
187.908676	49.0
204.135666	112.0
232.170441	746.0
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260.166138	158.0
264.587646	11.0
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275.030273	11.0
288.005188	11.0
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306.202911	173.0
306.20813	133.0
307.229401	33.0
359.74469	11.0
367.459351	107.0
404.994049	11.0
517.027527	11.0
720.824402	11.0
777.751831	11.0
806.143982	11.0
816.433044	11.0
1080.051392	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214050
PEPMASS=394.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQW4X08BXE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2
INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27)
INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214050
SCANS=2567
41.03838	62.198502
42.034687	128.704117
44.013348	600.772278
44.049538	1326.425293
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56.04818	91.330971
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83.048515	176.213547
94.040344	54.653755
94.063622	154.064926
95.071594	65.273071
96.04245	74.280693
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118.065613	119.518753
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122.059898	30.1649
123.090797	41.410488
124.075668	288.117218
127.087234	151.67691
130.065369	100.32019
131.050949	60.074638
135.080612	449.806396
137.059692	488.783264
139.086365	270.936859
140.091705	35.805813
141.102295	4896.479492
153.103165	67.684395
158.096527	58.908169
161.057892	132.920654
161.065079	41.966682
163.074402	1070.838745
175.087677	38.249271
232.144287	70.44236
244.143784	194.490005
245.149551	25.485922
259.163086	43.836945
260.128845	1535.468262
287.136902	25.405643
289.155029	1420.018066
394.212555	3209.174805
394.231537	17.518368
394.258606	23.28195
394.309479	57.955921
395.205078	21.525368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214051
PEPMASS=415.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138779-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(O)(c2ccccc2OCC(N)=O)C(C)N(C)C)cc(C(C)(C)C)cc1
INCHI=InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)
INCHIAUX=DLGGQRFVOGBFAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214051
SCANS=2568
39.023277	96.127785
41.038769	303.618134
43.017899	316.27179
46.065121	1179.723633
55.042393	210.869644
55.053326	98.552773
57.064663	81.398239
57.070049	5556.851562
57.078495	148.738937
58.029022	1342.290405
58.065449	307.322479
70.064835	2200.427002
72.0439	72.776558
72.054985	93.412788
72.080078	499.712982
72.088951	63.282402
77.039543	407.745544
79.053322	256.345551
84.081146	256.097748
85.088623	1567.909058
91.0541	2965.72168
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214052
PEPMASS=433.25
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016214052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214052
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415.239044	3539.493408
415.270264	50.463516
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214053
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214053
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345.230103	117.893616
346.210175	62.547638
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214054
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=INJSHTCBZFXDQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214054
SCANS=2571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214055
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OQDPVLVUJFGPGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214055
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214056
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214056
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214057
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=CXHKZHZLDMQGFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214057
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292.052063	80.0
293.037933	90.0
324.053772	109.0
349.003632	94.0
359.997955	56.0
401.166016	44.0
423.197662	78.0
453.043427	11.0
585.312622	11.0
588.036438	11.0
591.026184	11.0
993.848755	11.0
1071.417847	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214058
PEPMASS=326.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritrexim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)c(OC)cc1
INCHI=InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
INCHIAUX=VJXSSYDSOJBUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214058
SCANS=2575
55.01812	135.994614
65.038719	61.308815
69.03315	52.339737
77.038467	109.417252
91.043274	41.622227
91.053909	361.998657
106.052536	30.67893
108.995621	43.95583
119.050217	50.941868
121.02861	36.19352
121.065018	580.577515
121.074265	42.016171
133.063797	434.877136
145.063736	39.299698
146.072144	94.98922
148.076141	37.845642
149.069412	65.049698
151.076645	521.336914
158.058731	96.674217
171.06723	134.067017
171.079559	22.555584
171.091888	30.480267
174.077728	150.478043
175.085907	754.72052
187.084244	47.494167
188.09198	284.383209
190.070801	31.13154
191.06012	29.959908
195.067459	31.193115
196.074341	44.761642
199.086456	88.027908
208.088333	98.532669
209.072769	31.219568
212.090805	82.474434
213.100616	205.994019
225.100372	41.225578
226.099869	90.740685
233.082382	119.990448
235.071594	31.175032
237.063858	36.210049
238.075241	34.158131
240.127472	26.390696
250.106812	67.525787
251.093811	68.915215
252.110901	125.099777
252.116745	144.499237
253.095261	84.882828
254.091888	146.503067
262.109253	78.775459
263.112061	20.346394
263.119537	50.594929
268.119263	369.76712
277.075226	29.806036
277.109375	430.77478
278.102753	213.400864
279.087646	288.921356
279.103546	56.280331
280.118103	362.928528
281.092499	114.485794
284.137573	242.054123
292.11676	259.375336
292.122833	66.753723
293.126678	276.688263
294.096863	186.609634
294.11322	52.099785
294.134583	17485.322266
294.154785	170.174072
294.983337	13.145812
295.118835	20.492674
295.127258	133.82338
295.172974	24.647793
296.099518	87.478371
296.113922	14916.331055
296.466003	21.014254
296.484802	10.521937
309.125183	54.144871
309.134827	722.342651
310.140259	120.868927
311.13623	1549.630493
311.148987	186.489136
312.13562	102.452156
326.147308	57.376099
326.161041	11856.916992
326.181915	147.559143
326.211761	13.421907
326.753784	20.568115
327.105927	17.408972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214059
PEPMASS=374.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prasugrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc2c(CCN(C(C(=O)C3CC3)c3ccccc3F)C2)s1
INCHI=InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
INCHIAUX=DTGLZDAWLRGWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214059
SCANS=2576
38.012585	83.820679
39.02322	718.503357
41.038746	1604.030762
41.04604	30.719406
42.034668	41.792503
43.018127	139.767944
53.038586	263.827789
56.050808	64.019295
57.012951	92.497025
65.628532	30.930479
69.032852	66.428185
70.067055	72.384789
109.044701	17163.603516
109.057411	131.976608
110.071388	30.25827
111.027145	70.672272
118.065094	76.302666
121.044815	1075.818726
122.041	91.125854
122.059341	142.122406
123.023674	265.503601
125.040199	162.580475
127.019485	273.192596
128.062119	525.939209
129.069412	3254.371826
129.07962	74.129387
133.044586	247.234619
134.052505	1981.71167
135.060394	3104.063965
147.060562	1531.216919
147.072021	51.333645
147.791321	23.49777
149.013565	58.44508
149.039841	5782.731445
149.056015	39.255795
149.075974	19617.621094
149.090637	159.752777
149.771835	12.791873
150.027161	60.656017
150.039047	108.772896
154.033386	241.659225
157.066025	49.724098
159.061295	95.651733
162.046829	261.753021
174.071136	65.132401
176.087433	626.081055
177.059967	27.766884
177.071503	21157.246094
177.820816	11.900607
178.102325	107.868134
178.192093	15.341543
188.08609	96.63649
206.0979	13275.584961
206.114899	91.844116
207.115265	13.524314
332.109894	404.497528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214060
PEPMASS=516.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1
INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)
INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214060
SCANS=2577
58.029968	111.891678
97.065117	35.406532
101.058914	30.783056
113.060349	54.260143
138.003769	21.367849
163.043182	62.884995
163.048737	96.752701
286.024078	31.313795
294.002197	26.192078
294.015686	198.076233
302.045593	121.708588
314.019775	92.260918
323.034088	37.97356
323.040497	44.492405
343.040161	40.324352
343.048828	274.860962
351.035583	229.407761
353.032013	37.286922
356.019379	304.560608
371.041626	8865.806641
371.092194	17.694525
371.262634	20.598169
373.064423	16.244581
389.058533	63.557938
413.089172	12324.758789
413.111938	120.762489
413.145782	20.514275
414.075439	91.463348
414.407043	25.548418
415.083771	169.91185
415.311737	12.036064
431.095856	82.361313
431.101654	79.534409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214061
PEPMASS=538.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3965 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(=O)N3CC(C)(O)CO3)c3c(s2)n(C(C)C)c(=O)n(C)c3=O)c(C(F)(F)F)n[nH]1
INCHI=InChI=1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)
INCHIAUX=PRNXOFBDXNTIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214061
SCANS=2578
137.059677	45.789417
366.072723	29.686865
420.048096	121.790207
422.049255	40.5569
435.072906	38.273468
464.099915	291.566254
466.076965	254.566071
496.087921	33.258804
508.12027	38.826332
508.134705	66.054916
538.13446	177.12381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214063
PEPMASS=275.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NISOBAMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C
INCHI=InChI=1S/C13H26N2O4/c1-6-10(4)13(5,7-18-11(14)16)8-19-12(17)15-9(2)3/h9-10H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
INCHIAUX=CBDPCXYQNVDTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214063
SCANS=2580
38.01503	191.762619
39.023056	633.823242
41.038589	883.855042
43.054596	374.507721
44.012871	133.029205
55.054607	1942.219482
57.069565	368.340088
62.023781	3267.560059
67.052994	170.28891
69.069717	4600.66748
69.080666	49.150463
73.064613	219.987976
83.086166	125.329437
104.073227	73.583992
111.114525	216.728958
129.127274	74.878387
214.179138	147.780136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214065
PEPMASS=415.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159551 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)N(CC(O)c1ccccc1)CC(O)c1ccccc1
INCHI=InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)
INCHIAUX=OPPQEWZOPDBGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214065
SCANS=2582
55.054363	416.53656
59.049229	72.48819
67.053574	38.627712
69.069801	43.827999
79.053612	96.860107
83.084602	149.205322
93.069183	44.394466
97.101685	162.419815
107.084892	98.618889
125.095184	115.403687
153.088348	49.001442
171.102036	90.093948
172.472458	16.048204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214066
PEPMASS=313.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS-23885 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CC1=Cc2c(ccc(Oc3ccccc3)c2)OC1
INCHI=InChI=1S/C17H16N2O4/c18-17(20)19(21)10-12-8-13-9-15(6-7-16(13)22-11-12)23-14-4-2-1-3-5-14/h1-9,21H,10-11H2,(H2,18,20)
INCHIAUX=FPOBKZCHKXONBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214066
SCANS=2583
43.018585	67.534317
46.02887	421.401276
77.03833	213.377655
91.059265	58.896992
103.054016	658.67041
105.069038	51.312546
115.054039	1657.512329
116.062347	1753.207642
116.069992	83.177917
116.075485	40.984726
119.047752	34.63625
131.049118	768.517151
143.04863	103.271935
144.057007	3513.080078
144.075302	17.448256
147.047684	94.476433
152.060333	45.75042
165.071259	164.747864
189.070297	70.486816
191.085129	99.68634
193.120941	14.374822
209.095474	118.795181
219.081146	54.401196
222.069199	29.165915
237.091354	6082.314941
237.101456	84.537277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214067
PEPMASS=501.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolapitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34)
INCHIAUX=FIVSJYGQAIEMOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214067
SCANS=2584
43.018234	54.90712
53.038811	491.095154
54.033657	193.657303
55.017963	2711.020752
55.026398	82.766563
55.054024	113.042549
56.049618	187.624771
58.06432	34.311848
65.038643	106.961464
67.045235	80.757195
69.034027	49.972847
70.028328	45.669624
70.064957	621.256592
71.059814	76.146576
72.044014	107.90773
77.038956	88.113243
79.053635	473.252747
80.049492	249.990082
81.069962	435.888641
82.064819	1318.403564
83.048912	160.394547
84.044655	1208.990234
85.076012	1934.499268
91.054169	3412.331543
91.060776	62.282249
93.06987	70.98896
95.049675	78.562576
96.044167	3956.281006
96.05191	69.69973
96.057312	35.573204
96.08062	160.421539
97.075768	74.722549
98.059937	1886.269531
103.053322	77.054871
104.049606	303.520508
105.033455	900.073914
105.069832	1480.706055
105.08094	52.785976
106.065269	339.290436
107.049217	322.937592
109.047707	45.447788
109.06472	191.938583
110.059982	5493.866211
110.066353	41.408398
111.05468	48.337646
111.06752	434.935608
113.070755	6530.567871
113.078949	137.588135
113.08532	46.958675
115.054062	222.626709
117.056854	211.493942
117.069817	1696.347656
119.050438	51.292294
119.085938	144.666641
120.081207	211.167877
121.06514	206.478241
122.060287	375.181335
122.067238	56.900887
124.076279	612.848694
126.091629	32.277107
127.05262	91.051041
127.087006	964.958496
128.062714	398.762421
129.069702	4627.797852
130.063705	93.540329
131.085892	404.107086
132.081116	1102.114746
133.065063	363.573639
134.096222	519.466797
135.08017	37.556744
136.076584	179.218689
138.091125	505.337616
141.069748	354.377686
142.0802	61.594318
143.073547	66.71524
143.085617	341.494598
145.063568	77.378899
146.098175	131.321274
147.079849	137.075455
148.075439	400.194305
148.085159	32.647907
151.0354	47.549885
152.070755	55.549931
152.096115	41.844326
155.051865	48.356041
155.085571	915.693054
156.080002	349.790314
156.095352	36.409897
157.101288	481.512878
158.096359	172.266647
165.068573	38.040283
166.078995	132.55658
167.086227	1501.566284
169.102707	108.679893
170.096954	198.562042
171.080154	81.98674
171.117142	109.525177
172.112015	274.174652
174.128143	81.268806
179.087067	55.957958
181.101776	602.635254
182.096237	126.34671
183.078339	63.261387
184.112473	2702.759033
184.123856	74.843704
184.129303	33.671211
185.096344	234.313354
187.111984	33.623814
191.089035	35.31897
195.021149	58.354939
197.096878	459.614471
198.091812	9362.765625
198.104706	43.3218
198.12854	310.807434
199.112183	326.647552
201.032288	1669.028809
202.123199	2633.241455
203.135681	51.015068
208.112167	126.872589
209.096512	316.240723
209.102631	57.737598
213.116287	41.774082
214.124023	260.559143
216.13797	470.095093
221.038467	2157.942139
221.053207	46.13361
221.073227	57.3032
225.138367	49.934155
226.123474	6873.094727
226.141373	102.505264
227.104874	36.148632
227.109024	86.655396
241.045059	8957.0
241.05835	118.319962
241.135178	72.449722
243.125076	35.372009
243.149673	8284.089844
243.158524	75.829628
243.166412	48.662319
244.133896	3408.432129
260.153564	218.15712
261.160034	5458.096191
424.147064	32.029285
442.160797	586.105713
443.170959	53.295925
483.185211	108.266678
484.164459	169.192261
484.170471	254.913055
501.198944	1855.470947
501.222961	96.880661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214068
PEPMASS=433.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Padsevonil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1
INCHI=InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3
INCHIAUX=DCXFIOLWWRXEQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214068
SCANS=2585
45.033535	3883.283447
67.055237	74.477509
69.057281	265.786774
74.999153	92.915565
77.019051	134.883621
82.06646	103.154823
83.0289	210.169693
83.989342	95.604897
85.044579	79.555878
89.019875	192.08316
95.060135	71.569847
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102.993523	410.343872
103.03553	541.643311
104.991562	61.94199
112.055962	424.624756
119.006187	113.863533
124.996155	301.823334
130.044998	44.060097
132.061813	452.50705
134.016846	63.775089
148.031815	185.614166
160.056839	171.270889
160.064224	17.843353
168.038391	1529.574219
169.004135	67.810249
169.647614	25.167717
170.037827	215.666885
181.089233	32.496204
196.033966	3918.126709
198.031815	560.036255
206.001266	46.309822
215.68129	52.51194
220.014465	99.146957
232.035751	565.96521
238.026154	83.067413
246.015045	202.780991
250.025635	15457.648438
250.039902	53.267185
251.500275	10.614594
342.007782	35.532669
367.039032	34.93454
373.028259	46.544968
413.046631	695.016113
415.043945	119.495132
433.037537	50.140053
433.053223	2380.192871
433.101807	26.915697
435.052063	592.453857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214069
PEPMASS=425.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipiprant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214069
SCANS=2586
67.052994	20.380733
83.050385	21.946047
95.085976	43.838066
123.078522	27.978411
295.152283	30.637793
425.12735	30.177284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214070
PEPMASS=403.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c2c(CN(C(=O)c3cccc4ccccc34)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
INCHIAUX=IHAXLPDVOWLUOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214070
SCANS=2587
59.37191	11.0
64.737778	11.0
81.929176	11.0
127.054176	420.0
127.056854	325.0
127.603394	12.0
141.069946	97.0
145.063736	154.0
145.68866	11.0
155.049316	2676.0
155.059616	297.220001
155.080811	72.0
156.048523	81.0
157.011368	41.0
159.062805	69.0
162.071976	219.0
163.08931	17.0
166.065292	82.0
172.056747	140.0
174.072479	208.0
182.060074	77.0
185.061035	213.0
186.073654	167.0
232.066406	81.0
232.08017	1079.510986
283.396637	11.0
288.261108	11.0
317.975586	12.0
405.262756	75.0
445.241364	11.0
454.153961	11.0
530.788574	11.0
884.257568	11.0
1238.923096	11.0
1240.692749	11.0
1275.947021	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214071
PEPMASS=605.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivosidenib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1
INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)
INCHIAUX=WIJZXSAJMHAVGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214071
SCANS=2588
37.548141	11.0
97.065109	50.0
99.838982	11.0
110.498199	11.0
158.069962	108.0
237.07933	115.0
302.3815	11.0
403.011536	11.0
593.013367	11.0
605.131409	139.0
605.293945	113.906593
607.117554	81.0
615.03009	11.0
799.380066	11.0
896.235352	11.0
983.202332	11.0
1120.413574	11.0
1155.22998	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214072
PEPMASS=583.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivosidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(N2C(=O)CCC2C(=O)N(c2cc(F)cnc2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)ncc1
INCHI=InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)
INCHIAUX=WIJZXSAJMHAVGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214072
SCANS=2589
27.866827	10.19535
103.028275	161.631882
123.042778	49.615742
131.059921	154.09053
132.067307	101.294075
157.062622	333.215027
158.07106	40078.347656
158.087799	268.143494
158.877777	21.869532
159.006485	18.911869
159.350006	20.085352
163.030991	53.659767
166.042145	77.707504
172.051086	830.814514
186.050659	77.893318
186.066513	68896.695312
186.082809	725.441528
186.17923	29.768051
187.025879	44.427139
187.613831	36.76683
187.93544	26.651115
188.121872	24.986465
214.061172	5574.22168
230.053757	608.412537
235.043365	136.343857
235.052322	99.470154
236.045105	89.512306
370.092316	1723.485596
372.090027	529.970886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214073
PEPMASS=517.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siponimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CN2CC(C(=O)O)C2)ccc(C(C)=NOCc2cc(C(F)(F)F)c(C3CCCCC3)cc2)c1
INCHI=InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)
INCHIAUX=KIHYPELVXPAIDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214073
SCANS=2590
39.023285	142.232254
41.03899	368.108948
43.018246	106.210457
53.038288	247.328125
55.05397	2394.70459
55.061779	156.898483
58.028538	128.600876
65.038399	125.937706
67.053825	635.621399
68.057846	137.894135
69.069664	7954.130859
77.038155	117.210457
78.045761	562.444519
79.054443	1660.980103
81.069748	10205.793945
81.077011	84.995644
83.085258	1650.580933
91.054123	5169.950195
93.06971	788.02356
95.085014	1177.431396
105.034653	118.952065
105.069618	1004.06958
106.04184	212.569092
106.077423	1624.816162
109.044724	749.664978
115.054367	404.786011
117.069786	2934.962158
118.063843	1050.55896
119.029922	115.197388
119.048889	1125.537842
119.085335	7222.620117
128.061539	196.336838
131.085648	520.220947
132.044861	162.930267
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132.093109	298.53421
133.045013	587.795715
133.065857	423.119446
133.100906	721.059265
134.072998	809.714722
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141.052032	96.399132
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153.050491	937.075195
153.071625	96.986923
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159.016464	150.284546
159.041641	170298.515625
159.056839	4954.379395
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160.075394	3827.983154
160.112183	22968.541016
161.09761	105.513718
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172.114426	110.149452
173.05722	9743.282227
174.091644	1510.729004
175.099213	4531.356934
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178.10379	470.62265
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185.057541	2006.928833
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187.073273	139.776474
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189.10849	135.473206
191.067871	260.003082
197.05806	973.543579
197.094742	112.837479
199.073334	1284.39856
201.106369	94.995644
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213.089142	103.815689
215.087677	250.806976
219.095398	186.163406
220.10849	124.863625
221.113373	481.621368
239.104538	12662.898438
239.123627	157.43399
241.120102	25105.492188
255.099106	94.22789
255.136383	374.595245
265.083832	111.776466
275.105438	408.563782
288.138458	109.7939
289.120117	283.017426
293.115143	143.562851
294.128418	128.845612
303.134918	694.515808
303.150513	91.789543
304.142303	286.573456
328.15332	318.172333
334.140533	1169.337158
336.157715	464.537292
347.171021	87.013077
348.157013	10807.644531
348.172699	87.504456
356.199066	207.240967
357.182831	1188.407959
362.171692	477.955688
371.197876	3468.819336
376.207764	523.133301
377.21167	144.529861
385.212646	143.872345
386.222351	6827.604492
387.184387	121.959496
399.216644	285.668976
416.091766	90.091515
416.219574	27672.142578
416.243713	219.942062
417.246948	148.344971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214074
PEPMASS=419.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRG8701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)
INCHIAUX=IWLUMUDDKHJJPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214074
SCANS=2591
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337.156616	90.324013
338.079498	46.37965
338.140198	100.49231
338.165985	42296.761719
338.187531	345.505005
338.345215	43.796803
338.741577	25.329918
339.259674	25.030308
339.377167	30.079979
340.057465	23.87965
340.161133	939.338196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214075
PEPMASS=425.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214075
SCANS=2592
56.01289	185.64328
57.044968	84.826569
69.071419	109.413834
73.039604	425.048615
80.049789	95.234344
92.049103	150.548294
93.032219	88.706627
93.057747	1765.661743
99.05555	1906.401245
104.048523	116.972435
119.048859	256.720459
130.041122	91.306656
132.043915	388.473724
135.055435	15761.470703
135.065857	106.843269
135.136108	17.916943
136.049103	176.53447
145.050247	102.919678
147.044189	196.414612
149.047867	221.885788
151.075546	308.262634
160.038956	711.099548
162.067062	684.789246
164.071335	241.184433
174.055588	325.354034
177.052338	93.569527
181.098511	322.390564
192.064362	366.914337
192.072281	68.468407
205.09845	37.196999
223.107529	2953.727051
223.125519	132.663345
224.105759	41.762764
249.160095	224.135925
291.171021	5634.870117
291.184082	47.534859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214076
PEPMASS=403.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rafabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)
INCHIAUX=FHEYFIGWYQJVDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214076
SCANS=2593
41.038437	130.0
67.041374	95.0
69.340797	87.0
91.055046	68.0
100.016281	95.0
103.054047	673.0
103.840752	21.0
108.042038	111.0
115.053612	128.0
115.972885	101.0
116.049004	145.0
116.064873	235.0
116.077774	44.0
121.216621	136.0
125.015244	268.0
127.014473	150.0
127.052345	105.0
129.071014	517.0
130.064896	832.0
131.085922	171.0
131.09169	83.0
132.044144	1269.0
132.059128	88.0
132.07991	115.0
132.171051	24.0
133.041	103.0
134.137436	23.0
139.028656	772.900757
139.379135	24.0
141.028671	108.0
141.056656	38.0
143.070908	268.0
143.080292	11.0
144.055099	105.0
145.052521	314.0
145.061584	113.0
145.088455	774.0
146.059204	714.909729
151.02739	98.0
153.047226	85.0
156.052124	28.0
156.080582	351.0
157.603973	89.0
157.779495	45.0
158.058868	183.0
158.071823	295.0
158.096893	374.0
160.07428	91.0
163.562576	46.0
167.078308	101.0
171.0681	360.0
172.068512	118.0
172.546814	26.0
173.083923	898.129028
174.092773	218.0
179.977936	21.0
180.039047	88.0
180.057083	2859.0
180.066452	117.0
182.051208	188.947372
182.067825	11.0
182.525864	58.0
184.073868	82.0
186.091019	5063.674805
186.114487	105.0
186.912399	47.0
187.866989	56.0
191.055435	314.0
198.068985	373.390411
200.065674	278.0
204.065765	185.0
206.08046	74.0
206.091721	83.0
206.427811	94.0
214.087341	209.0
231.087982	60.0
232.096863	7810.0
232.115768	21.0
233.136246	12.0
233.234573	42.0
233.443298	48.0
246.90213	11.0
319.713623	11.0
328.564026	27.0
358.110321	105.0
477.918671	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214077
PEPMASS=388.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nemonapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1
INCHI=InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)
INCHIAUX=KRVOJOCLBAAKSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214077
SCANS=2594
65.038284	219.81694
77.038544	1083.177856
82.065552	270.70224
84.081329	105.278412
91.0541	7656.819336
91.067032	48.108547
91.791542	11.806211
92.049866	268.889435
95.050034	70.68705
98.999474	43.956348
100.008041	105.16433
100.997635	105.411377
104.050423	993.644287
106.059532	11.923947
107.072723	669.760498
107.360718	14.18388
113.014771	584.829468
115.00959	44.494926
120.082108	93.335152
127.01812	1273.191162
127.086601	70.23893
128.030045	53.212391
129.015747	165.1418
134.06012	72.598663
140.025787	2220.393555
142.023514	297.937164
142.042099	290.953796
144.039734	97.888298
155.013306	3625.898682
157.010025	480.129822
158.035706	58.460098
160.03154	46.918159
168.021408	886.990723
170.016449	222.165054
170.035843	212.663742
172.112228	40.600609
174.127899	329.172668
183.00798	775.920776
183.018478	26.560408
197.856735	16.815483
197.91011	31.341042
198.017487	53.202675
198.031631	40212.078125
198.049942	142.147186
198.236893	13.209836
198.981445	37.362026
199.050812	39.514252
199.175064	44.000736
199.320511	11.737224
199.600861	23.045778
199.754913	30.887367
199.765411	17.072962
200.02887	5776.829102
200.044983	21.778656
200.317825	29.053541
200.604141	13.075347
201.042969	10.722166
215.059036	33.561516
281.104462	238.569733
388.180634	635.897461
390.171173	87.11628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214078
PEPMASS=282.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terodiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
INCHI=InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3
INCHIAUX=UISARWKNNNHPGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214078
SCANS=2595
39.023075	97.402931
41.038715	678.629944
51.024197	122.148239
57.070038	3410.610352
57.074631	101.665855
65.038452	262.654114
74.014999	41.965122
77.038612	805.763855
79.054382	1600.805664
79.063148	48.351364
91.054123	11742.538086
91.061226	85.990944
91.06488	149.689575
92.615875	37.360317
95.049522	111.045471
103.054436	907.786926
105.044609	39.324127
105.069855	12480.682617
105.086227	102.013092
115.054527	150.525116
116.062782	151.552155
128.060913	291.682343
128.069565	22.780445
129.072021	52.958248
131.085098	1050.462769
141.069122	237.554306
151.052383	198.967117
152.061935	4175.567383
152.072647	152.563065
165.070145	3866.748047
165.078537	127.921783
167.08551	16269.709961
167.099121	55.455315
167.112213	14.969086
167.687866	20.320776
168.588013	11.484018
169.06456	81.568398
226.159378	270.821899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214079
PEPMASS=441.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAF-AN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
INCHI=InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3
INCHIAUX=FKRBSORUVOGNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214079
SCANS=2596
29.524187	11.0
44.753067	11.0
45.018234	11.0
85.768745	11.0
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91.055046	87.0
136.078018	107.0
162.675949	11.0
201.542297	11.0
207.096298	49.0
219.769867	12.0
228.640106	63.0
231.91481	11.0
236.551559	85.0
242.103424	110.0
259.848724	33.0
260.131531	4645.73584
261.012115	11.0
261.123779	114.0
262.516418	26.0
263.387451	11.0
293.80661	11.0
340.16037	71.0
346.066132	111.0
368.154327	55.0
379.183411	215.0
383.145599	92.0
386.53479	12.0
395.172913	56.0
396.175781	99.0
408.169464	101.0
411.093933	51.0
411.168488	463.0
411.172272	467.570343
411.205414	63.0
419.547058	25.0
421.005615	81.0
425.187653	586.0
428.326691	41.0
441.218842	5090.404297
441.238098	90.0
441.255737	78.0
441.315979	51.758621
442.513641	44.0
442.797821	24.0
442.896973	37.0
445.362854	35.0
445.379425	96.0
914.276001	11.0
1007.86969	11.0
1015.743164	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214080
PEPMASS=463.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMCINAFAL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3
INCHIAUX=NSZFBGIRFCHKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214080
SCANS=2597
87.080681	77.486862
93.070946	156.184464
109.065536	37.709114
147.081268	56.230061
159.076614	62.571911
171.080383	37.733932
213.1259	96.325035
263.145355	78.232376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214081
PEPMASS=374.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214081
SCANS=2598
39.022648	95.639969
53.038395	296.10083
63.025097	47.609039
64.032257	75.720421
65.038544	2384.080811
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78.046394	509.36377
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102.034622	50.119942
104.027908	69.371994
105.033081	136.183716
105.045418	90.168785
106.028519	121.230812
107.049568	93.256577
108.044548	3624.192139
108.053642	69.546379
111.045937	114.597046
115.053757	187.019699
117.057892	78.256363
118.028549	405.677643
119.060173	87.394371
120.044083	2624.809326
120.053772	100.596878
121.028671	387.070618
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148.040939	203.997086
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184.076935	83.065643
192.068359	128.263626
194.058029	152.271606
196.076233	220.510269
209.069962	207.67131
211.064606	62.339134
211.086166	262.105743
212.068817	97.063293
224.07106	28.299076
225.078583	123.614922
227.083298	55.106949
237.067413	117.890694
240.064819	473.449615
253.082901	45.964439
255.076569	241.248199
312.115082	37.556976
327.098419	54.069469
329.111938	66.737335
330.122864	62.837357
331.104919	110.72464
331.112946	56.047939
346.119568	744.944397
347.125977	28.885834
356.102631	63.479774
373.911438	20.888266
374.113373	26534.964844
374.138519	96.703766
374.937653	14.306274
375.138184	86.527908
375.152588	74.243713
375.28421	16.772238
376.565826	18.563934
376.916809	12.280342
379.844818	11.79215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214082
PEPMASS=419.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
INCHIAUX=HEUAVAATAFEENP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214082
SCANS=2599
65.038864	767.700317
91.054054	40101.445312
91.066284	319.205109
91.331139	38.510586
91.337021	10.457451
91.553986	40.053135
91.701576	26.468241
91.777351	47.361565
327.037018	57.372353
341.050873	150.903702
419.097046	415.505127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214083
PEPMASS=343.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14976005 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1
INCHI=InChI=1S/C19H26N4O2/c1-2-25-19(24)16(10-14-8-9-18(20)21-11-14)17-12-23(13-22-17)15-6-4-3-5-7-15/h8-9,11-13,15-16H,2-7,10H2,1H3,(H2,20,21)
INCHIAUX=UMNZFTZTLPYOTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214083
SCANS=2600
23.388487	11.0
36.074135	166.0
50.61108	11.0
53.038437	85.0
55.053532	205.0
55.057842	98.0
80.049232	128.0
81.044388	139.0
83.035957	11.0
83.085999	470.0
83.093216	110.0
83.691299	26.0
85.085022	69.0
93.045609	85.0
95.059219	76.0
102.344933	73.0
107.06015	2077.0
107.067986	37.0
108.032242	102.0
108.810684	59.0
109.038246	304.0
109.563972	26.0
110.154961	32.0
116.050697	100.0
119.057907	85.0
122.744827	79.0
128.047165	115.0
131.059326	115.0
133.064545	67.0
133.073868	100.0
142.811768	67.0
143.059631	249.0
143.067139	100.0
146.070557	151.0
155.08049	104.0
160.086197	171.0
166.463745	11.0
170.071808	110.0
187.097809	4261.76416
187.245361	25.0
187.277603	51.0
188.688065	32.0
188.962158	76.0
191.115768	190.0
233.102661	106.0
236.150742	63.0
237.163101	126.0
249.673889	11.0
261.134827	184.0
263.193756	31.0
269.143494	26.0
269.175415	1885.507812
271.801392	43.0
342.64447	17.0
343.153442	88.0
343.210205	430.0
555.478088	11.0
657.838806	11.0
795.945496	21.0
821.744873	11.0
971.25116	11.0
1246.796509	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214084
PEPMASS=396.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIAMOCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1
INCHI=InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3
INCHIAUX=JSELIWGNAHBPAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214084
SCANS=2601
24.736609	89.0
42.033432	97.0
44.050423	220.0
54.033611	103.0
56.049328	1359.619629
57.046154	140.0
58.064934	565.0
65.03833	224.0
68.048187	101.0
70.064613	222.0
77.03862	337.0
80.47699	20.0
82.061333	88.0
82.067024	118.0
82.862877	31.0
84.079689	92.0
91.054276	680.0
92.048386	202.0
92.994102	46.0
93.070107	450.0
95.051567	115.0
97.082016	133.0
103.052948	740.979492
105.05584	120.0
106.065422	1223.00769
109.09922	11.0
115.056282	129.0
115.967804	107.0
116.062073	211.0
118.065506	1342.990967
118.071167	216.009094
118.122566	678.0
119.553688	39.0
119.837212	21.0
119.955879	64.0
120.080742	11913.3125
120.181328	98.0
120.660217	39.0
120.874481	31.0
121.077919	128.0
121.223541	11.0
121.330772	11.0
121.458832	13.0
121.548851	34.0
128.059601	33.0
131.086304	430.0
132.08049	900.0
132.646362	38.0
132.874374	48.0
134.097412	73.0
135.12149	88.0
149.106567	2690.312744
149.118759	28.0
150.140823	28.0
151.808167	44.0
158.152573	93.0
159.092575	595.0
160.111557	1149.0
161.108017	1536.0
161.117218	116.0
161.408401	22.0
162.105545	91.0
172.110519	176.0
174.128677	165.0
174.134888	108.0
186.060913	56.0
186.12796	1653.0
187.12114	254.0
187.783035	28.0
223.53447	11.0
279.184265	779.739441
280.158325	24.0
282.72995	44.0
303.244385	153.0
319.781006	11.0
711.70105	11.0
854.627808	11.0
921.718506	11.0
995.938477	11.0
1242.186768	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214085
PEPMASS=416.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3
INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214085
SCANS=2602
57.057014	670.113464
58.065048	4829.318359
70.065071	244.73497
84.079689	93.690094
86.05954	496.764618
88.076653	200.630829
100.075294	145.398819
108.044258	641.141418
115.053688	2781.114502
116.048416	883.804688
120.045341	105.06266
121.053528	77.103302
122.060829	256.844208
130.064972	5007.992188
130.076813	182.155792
140.049805	844.781555
142.065338	17191.595703
143.001968	55.497883
143.072845	23317.236328
143.087906	127.070282
146.060043	810.004639
156.083511	129.442841
157.074829	449.631653
158.061722	266.830658
160.076035	708.47937
164.072906	212.498734
168.081512	631.955139
171.091614	4014.305908
172.07486	707.547058
180.080765	122.486877
182.098602	125.084671
183.091461	639.87616
184.110733	145.73497
185.107391	6383.789062
185.11879	129.790009
187.031265	93.741745
195.112335	489.691772
197.106812	394.124969
211.122955	1491.030518
215.117859	433.410675
226.050919	408.606262
229.132095	684.955139
249.100952	102.195595
250.110245	583.986938
257.096436	67.690094
273.091034	104.646065
287.104095	844.566467
329.094208	162.955963
398.154236	645.971497
416.163116	9345.878906
417.571411	28.793396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214087
PEPMASS=326.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CAPOBENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC
INCHI=InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
INCHIAUX=MPTXLVRHYGBOQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214087
SCANS=2604
39.022812	160.172897
41.038868	334.761108
43.018139	97.381287
45.033733	114.247551
51.022354	34.610794
53.038799	809.716431
55.054432	421.633118
64.030754	49.041393
65.038788	394.152618
67.016724	96.413918
67.053909	256.130798
69.070023	1002.640686
70.065483	42.725231
71.048492	173.770035
73.063766	23.926529
77.038887	2617.351074
79.054031	1058.500977
81.033028	2204.702148
81.070198	286.394043
92.026428	294.00592
94.040817	744.586304
96.05661	1491.057617
96.080269	61.329395
99.042397	54.431316
104.02536	64.006996
105.033501	156.69873
105.042961	68.45903
105.05262	52.452389
106.040779	182.425339
107.013268	258.541656
108.055969	278.411804
109.02771	408.854218
109.065987	785.594971
111.043884	361.341095
111.07972	142.200912
113.059334	259.302704
121.029022	672.2453
122.036423	1266.681641
123.036301	24.126993
124.051735	1632.474243
125.667747	44.595837
134.035675	297.885956
137.023438	789.796753
138.066986	225.346863
139.038467	1404.070679
139.075165	1683.434082
150.029785	94.128792
151.039139	768.884827
152.046448	2095.418945
154.062622	1774.482056
155.294662	27.751791
167.06958	1029.286011
169.087494	21.957886
180.044952	46.088764
185.081009	28.864258
195.065186	14562.772461
195.080215	161.625519
195.991211	23.599735
196.174942	25.234562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214088
PEPMASS=448.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2256294A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1
INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)
INCHIAUX=LQHDJQIMETZMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214088
SCANS=2605
42.033997	119.184021
55.029877	61.864189
55.054379	363.979675
57.04491	1793.539185
59.060692	1762.703735
68.049484	69.43055
79.053467	172.050781
81.069473	1778.12439
82.039841	1950.415161
82.055016	54.874336
83.085373	562.489075
84.055099	900.156311
98.070541	679.646423
106.067436	36.747303
109.064362	131.583008
126.089615	56.229721
134.038605	113.506935
140.09314	6999.691895
140.108795	62.333359
141.045563	41.844296
141.091263	122.85907
151.084885	107.04863
161.051895	162.598785
162.034973	114.539909
164.093216	140.142166
166.072464	384.62207
184.03688	2790.890137
184.054688	17.73222
185.031372	16.912344
220.154709	227.196579
227.043106	112.933205
230.138718	61.764771
248.150711	7269.889648
248.167084	85.568489
289.116547	80.488869
306.116211	48.046902
309.120697	1140.324219
430.196899	181.892944
448.207001	7611.418457
448.258972	63.89674
448.814819	45.684074
449.239899	32.845837
449.334351	16.108885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214089
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pratosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
INCHIAUX=KCTFTBCZZUBAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214089
SCANS=2606
65.039642	57.358959
77.038361	760.347961
79.054436	485.344727
80.049477	490.815979
129.044754	322.074341
136.100998	42.57095
137.109619	18.546705
140.047668	140.128967
149.107849	56.359818
151.053284	290.348297
152.061615	525.791199
164.09523	391.573456
165.068314	431.72522
165.139618	90.677292
168.06691	157.062637
178.065002	519.372375
180.080948	2781.397461
190.064789	550.567261
192.068954	417.949097
192.080887	974.428955
193.123535	64.320045
193.133423	11532.103516
193.150253	64.947426
196.074783	65.229179
205.07489	666.242737
207.081787	56.836212
207.091873	20928.347656
207.103333	61.571033
235.099411	267.756378
384.207672	829.561462
398.208649	63.861744
399.219025	61.25005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214090
PEPMASS=428.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C6EK6NL6LL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O
INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214090
SCANS=2607
207.091187	49.774422
301.067078	14.819806
428.120239	25.469967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214091
PEPMASS=406.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C6EK6NL6LL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O
INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214091
SCANS=2608
65.038727	702.113037
91.019035	82.171066
121.028427	2815.991699
121.041016	120.041824
139.039322	50.262276
149.023224	12058.589844
149.035095	204.298813
149.056519	30.108742
149.378693	11.215141
150.044617	23.038477
152.999771	16.937086
289.093842	98.385132
360.13559	45.236351
388.130493	56.979538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214092
PEPMASS=483.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seletalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1
INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)
INCHIAUX=LNLJHGXOFYUARS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214092
SCANS=2609
103.029434	147.008133
121.038811	55.857735
130.037811	163.896729
132.055527	54.978062
147.066772	442.667236
251.037262	20.574217
253.036743	19.141794
266.046814	542.983826
269.02652	161.215759
271.024475	24.095631
277.038452	53.125469
282.037354	65.245468
283.06427	17.666748
284.023407	25.067863
300.027954	70.398651
310.023682	31.030254
317.020508	33.663006
317.027679	36.944149
319.023773	646.984436
319.03717	12.496305
320.033112	500.694061
321.02005	57.377731
321.027802	54.006634
335.018677	22.934631
337.035614	172.470932
348.033264	16.644888
350.041534	20.732866
360.111145	18.618553
368.071686	75.968178
380.05426	21.984222
387.101227	27.94455
394.068634	29.663275
395.080109	1083.466309
396.112366	13.426246
397.076935	151.994171
398.057983	30.808331
398.100677	10.655438
406.07254	421.823822
407.084076	94.295311
415.088684	84.992821
423.076416	181.748062
425.064728	12.024151
425.071442	235.661728
426.064087	14.247615
426.077057	21.788256
426.09256	16.156446
443.08255	1189.217285
465.080841	86.927971
465.08725	53.845596
483.095093	377.554962
484.083527	14.714616
485.091064	108.415161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214093
PEPMASS=524.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENFLURIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214093
SCANS=2610
42.03442	854.245667
56.05027	711.177979
77.039871	245.049881
83.028885	277.522919
84.081131	115.84272
98.096016	140.358337
103.054619	1837.190552
109.030701	155.56871
109.04493	26097.105469
109.056213	257.755188
109.269897	27.723957
109.611656	10.910418
109.663383	31.835426
115.054443	81.656258
121.046761	184.486435
123.060226	2760.384766
128.060989	107.506279
129.070206	248.949219
134.05278	163.246857
135.060898	1361.073486
147.060867	621.898743
149.076263	4000.577637
183.061432	533.664429
196.068176	100.246864
201.050613	186.627075
203.0672	1765.122803
262.060913	530.072571
292.071747	315.245789
524.177551	28172.40625
524.204407	143.162537
524.330017	11.089582
526.369202	11.544791
526.862976	35.910416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214094
PEPMASS=343.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METENEPROST [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC(O)C(C=CC(O)C(C)(C)CCCC)C1CC=CCCCC(=O)O
INCHI=InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)
INCHIAUX=WMLGLMGSFIXSGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214094
SCANS=2611
47.782421	11.0
56.058762	98.0
87.264664	11.0
88.076424	18.0
136.866974	11.0
562.086609	11.0
682.804993	11.0
1172.342773	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214095
PEPMASS=401.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METENEPROST [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC(O)C(C=CC(O)C(C)(C)CCCC)C1CC=CCCCC(=O)O
INCHI=InChI=1S/C23H38O4/c1-5-6-15-23(3,4)21(25)14-13-19-18(17(2)16-20(19)24)11-9-7-8-10-12-22(26)27/h7,9,13-14,18-21,24-25H,2,5-6,8,10-12,15-16H2,1,3-4H3,(H,26,27)
INCHIAUX=WMLGLMGSFIXSGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214095
SCANS=2612
35.61245	11.0
43.018707	112.0
130.928101	11.0
214.136917	120.0
247.82103	11.0
253.200348	11.0
314.801239	11.0
332.017792	11.0
393.501221	12.0
421.279572	11.0
438.143524	11.0
486.52713	11.0
612.748413	11.0
617.172974	11.0
705.279785	11.0
740.990967	11.0
857.992065	11.0
1060.556274	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214096
PEPMASS=356.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azastene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2
INCHI=InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
INCHIAUX=AXLOCHLTNQDFFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214096
SCANS=2613
55.054348	73.0
56.050529	77.0
59.061287	96.0
74.099228	89.0
79.02253	121.0
82.945816	108.0
84.186295	30.0
93.069267	191.0
93.074394	87.0
93.85334	24.0
94.063431	108.0
95.002571	21.0
95.085258	69.0
105.070335	34.0
107.084015	270.0
109.099998	288.0
110.06102	53.0
111.066765	125.0
119.087044	175.0
131.087357	160.0
133.100784	66.0
134.093781	58.0
135.099594	98.0
136.110992	137.0
137.131683	137.0
138.091583	63.0
142.080719	80.0
145.101318	51.0
150.09079	127.0
161.667908	11.0
168.082687	57.0
169.165665	11.0
174.124527	118.0
181.068924	11.0
181.100632	121.0
188.334427	13.0
210.805939	11.0
223.149536	72.0
225.167099	83.0
227.144028	127.0
232.86293	11.0
241.178116	120.0
243.172531	79.0
249.160446	56.0
267.199066	31.0
310.242188	84.0
314.248108	171.0
314.254242	90.0
321.217804	56.0
324.70929	11.0
338.248352	68.0
342.388702	20.0
356.255127	152.0
399.731873	11.0
427.335846	11.0
428.921722	20.0
435.583008	11.0
475.271667	11.0
574.005127	11.0
575.752441	11.0
700.782349	11.0
762.929504	93.0
767.874329	11.0
806.579834	11.0
964.020447	11.0
971.094543	11.0
1012.682068	11.0
1067.544434	11.0
1071.285645	11.0
1239.663818	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214097
PEPMASS=491.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edasalonexent [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O
INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)
INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214097
SCANS=2614
79.054985	211.977539
91.054344	586.484314
93.069092	198.631638
117.069092	233.302124
121.02874	1356.798462
129.070068	129.074814
141.095444	29.998283
354.278595	1143.768066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214098
PEPMASS=513.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edasalonexent [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O
INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)
INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214098
SCANS=2615
57.07272	118.822098
93.069389	101.134689
393.290833	292.027832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214099
PEPMASS=419.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRG8701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)
INCHIAUX=IWLUMUDDKHJJPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214099
SCANS=2616
55.023449	100.072334
56.055824	1231.503906
58.070576	1606.796387
65.042908	161.731354
66.567078	109.524124
67.059334	97.650314
70.069542	2171.444092
72.046722	237.970657
73.055946	225.377045
77.042068	269.967529
78.049866	252.569153
81.03656	431.088135
82.067055	263.437256
84.046989	660.328552
84.083527	21871.953125
84.096207	42.266285
85.736595	10.749111
86.061905	83.067017
86.098618	3450.022949
87.071114	176.797806
90.049614	191.073624
91.056328	946.881348
92.033775	92.008781
96.082336	124.570427
98.098289	4086.347656
99.069565	3850.043701
99.083923	48.113453
99.929146	38.845657
100.044815	33.26432
100.077675	5852.222656
100.087967	101.025955
100.818771	20.655661
104.01725	152.833237
104.063347	278.248749
105.070793	1043.401611
107.05043	9773.623047
116.016289	90.591385
116.071594	576.582397
117.069656	670.326294
117.997116	228.364563
119.049889	3654.465332
119.058357	102.327858
119.074104	59.505573
119.08609	747.096069
122.072845	613.721191
129.070953	209.355286
131.049606	1131.034058
132.083572	132.090286
133.065186	6258.554199
133.089355	674.262817
134.026886	148.609085
134.079575	140.158356
144.055618	75.769348
145.06427	1353.36731
146.027039	564.673401
146.072739	15629.181641
147.035614	1373.806885
148.052856	109.101318
148.088608	1599.772583
148.106659	95.992599
162.051514	190.121521
162.092102	299.623657
162.127914	84.75325
163.136093	177.590622
165.116241	752.412659
175.13504	1127.662598
178.046616	87.439598
181.034409	23.824005
189.152573	84.034019
190.085251	90.842171
190.123703	511.536499
191.130219	21794.416016
191.142807	48.102127
192.358627	29.057312
192.433243	18.940832
202.156326	91.801643
203.167709	823.082886
204.099823	201.313614
204.138443	29100.4375
204.155487	148.813217
204.803345	33.519615
205.1091	1182.417358
205.160873	14.820536
207.128036	150.112274
217.170959	642.184631
218.154495	8469.639648
221.129227	216.106033
222.132355	79.186966
235.147095	665.114563
236.076035	136.004944
245.167755	81.368744
247.144394	699.924988
249.197678	4782.81543
253.077271	104.913368
260.190918	380.234039
275.175568	1109.851562
290.200165	1762.866821
321.164703	1040.719238
338.083832	42.001961
338.129791	166.814133
338.167511	67718.734375
338.189545	911.608459
339.072906	10.92995
340.161407	1090.633423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214100
PEPMASS=425.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214100
SCANS=2617
45.052681	161.387405
56.018375	87.964005
69.074272	164.534897
71.064713	58.897865
73.04306	684.231445
73.050636	72.957535
85.068459	10.911436
91.056847	143.180771
92.052284	196.83168
93.059227	1785.950806
99.056831	2551.317383
99.06739	128.853287
104.052444	46.085552
117.058975	123.080109
119.051697	215.955261
130.040497	106.540276
132.04512	545.193359
135.055786	19935.414062
135.067154	110.572754
135.790039	13.364518
136.053101	248.327316
136.125183	15.142578
146.06131	123.018494
149.047165	132.562988
149.054779	64.53273
149.060837	220.860825
151.075272	545.46991
160.040466	542.221069
161.05899	78.54274
162.067566	280.21698
164.073242	62.884155
173.068954	154.613663
174.055634	322.236084
177.041245	303.788757
177.055206	584.372009
181.097961	607.35376
192.066711	291.433167
203.113495	164.71312
203.120026	268.144592
205.096481	144.270447
223.107468	3650.591553
249.157715	79.412056
291.170349	7227.649414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214101
PEPMASS=403.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rafabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)
INCHIAUX=FHEYFIGWYQJVDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214101
SCANS=2618
43.02639	152.789185
81.059586	77.27314
91.05558	94.39679
103.055878	779.348267
115.055748	91.102478
117.054672	110.031311
117.059532	155.324432
127.054916	245.012451
128.063248	341.756592
130.065247	1027.878418
130.076172	115.402008
132.044388	1333.308105
138.010986	61.04509
139.031754	428.437592
141.026352	24.61104
141.070724	115.977791
143.076462	291.417145
144.04335	95.009399
144.082077	441.901581
146.060196	644.439392
152.026871	81.433792
154.025558	81.227341
154.040039	33.83672
155.069626	87.252602
156.081497	271.403442
157.066956	142.051865
158.060013	674.550354
158.095673	255.508163
158.104034	46.986313
159.080322	198.158981
168.083054	91.908524
171.067566	426.508331
173.083389	1448.15686
180.057571	3697.750244
182.054459	416.965912
186.091003	4442.631348
191.057755	492.164215
198.068634	441.727417
198.076065	91.09964
200.064896	59.84959
206.080002	222.902695
214.086899	357.59726
232.096802	7926.466309
232.863464	34.467739
356.105743	125.233582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214102
PEPMASS=388.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nemonapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1
INCHI=InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)
INCHIAUX=KRVOJOCLBAAKSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214102
SCANS=2619
32.172615	11.0
47.763752	11.0
59.959568	20.0
62.262379	11.0
77.042068	114.0
77.053093	96.0
91.056374	310.0
92.052231	53.0
105.060631	91.0
128.695663	56.0
131.17334	11.0
142.041931	109.0
147.441971	11.0
157.092133	11.0
167.501205	26.0
168.030121	124.0
176.700073	11.0
197.946762	11.0
198.032074	2353.248047
198.063904	148.0
199.119644	49.0
199.281464	52.0
199.328033	11.0
262.099915	105.0
298.912048	11.0
330.520691	11.0
471.800262	11.0
483.857391	11.0
523.310059	11.0
560.405518	11.0
750.650391	11.0
1250.492188	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214103
PEPMASS=282.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terodiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
INCHI=InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3
INCHIAUX=UISARWKNNNHPGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214103
SCANS=2620
38.024372	62.137714
39.033314	133.414658
41.047615	452.960785
51.029472	86.185486
57.075844	3581.242432
65.042931	566.255981
77.041786	857.901855
79.057556	1524.547852
84.361313	10.762831
89.040482	55.350529
91.056488	13468.347656
91.064415	280.593262
103.056168	1090.658447
105.050972	10.148186
105.071396	14061.541016
105.078644	122.554657
105.084099	67.026505
105.094536	36.501595
105.126434	26.842741
105.85656	13.112205
106.121552	37.258423
106.198898	17.960194
106.209763	10.662863
115.055443	67.827469
127.056412	69.478584
128.063934	77.493736
129.068924	74.395218
131.086426	1686.184204
141.072128	159.974213
151.05484	136.867188
152.062424	4608.858887
152.076126	56.64344
165.070435	3330.94873
166.821732	22.059244
167.085434	20135.224609
167.10112	183.150391
167.196442	50.32312
169.06543	27.375378
209.132629	63.915291
226.158539	368.870056
282.222168	54.142967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214104
PEPMASS=441.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAF-AN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
INCHI=InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3
INCHIAUX=FKRBSORUVOGNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214104
SCANS=2621
121.104652	51.904633
217.089722	90.602364
258.111023	48.234341
259.124725	64.435989
260.131073	8924.760742
260.147705	25.268938
260.151428	17.36898
260.158783	18.731924
261.562805	20.900421
262.141541	53.972984
379.181061	506.057892
383.175354	258.434601
395.176941	89.494873
397.191498	251.392303
398.192444	53.820038
407.169647	39.3381
407.1763	112.955833
409.203339	63.258247
411.170837	2492.303467
411.279572	19.584127
412.149597	49.588165
425.186157	742.798828
426.183472	51.585709
426.195984	335.181213
441.172089	35.27446
441.217651	10877.083008
441.255493	14.546032
441.301331	15.331249
442.25238	26.385849
442.731689	22.98168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214105
PEPMASS=583.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azelnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214105
SCANS=2622
97.104134	85.921516
167.085571	16236.206055
167.102051	264.270996
167.187149	16.902317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214106
PEPMASS=374.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214106
SCANS=2623
46.072433	39.204529
53.045181	715.024414
63.027481	285.63266
65.043365	2400.129883
65.050644	149.779251
75.026817	58.981819
77.041977	509.148987
80.052734	2127.427734
81.035851	674.457458
81.047493	89.641563
90.035927	1007.348022
92.027435	98.582207
92.051979	1529.146729
93.037003	209.841721
94.030594	214.89772
97.027458	12.168623
102.034912	144.56636
106.041641	238.003403
107.056602	99.045776
108.045471	5367.619629
108.054649	42.01228
115.055367	273.266022
117.059715	104.701195
118.029854	683.503479
118.05204	183.485138
120.045265	2812.18457
121.05854	117.296547
122.031631	104.743843
127.054634	76.11908
128.063187	215.83316
129.070419	690.620056
130.182297	11.119145
133.039856	70.01577
136.039749	1325.973389
136.055191	149.801682
148.039474	174.72052
149.035873	79.562859
152.063004	258.36676
155.086578	164.748001
156.08078	260.466858
165.069641	183.740829
166.065369	562.753967
169.067154	98.538727
179.057541	74.75618
181.065292	245.515671
181.078033	269.992035
182.083359	327.997009
196.075638	103.078545
209.072113	224.979538
211.086685	444.137604
227.080292	145.381958
237.066376	250.487228
239.058441	322.417511
240.067352	324.119476
255.076096	173.883423
331.108215	248.528305
346.119171	655.598267
346.133698	67.862137
356.099701	153.634201
374.068481	102.255463
374.113647	41800.238281
374.138062	161.403641
375.132751	217.117676
375.294006	25.282997
376.199615	28.325924
377.031189	10.569254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214107
PEPMASS=343.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL157878 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=O)cc(-c2cc(Br)ccc2)c2c1nc(C)cc2
INCHI=InChI=1S/C17H15BrN2O/c1-3-20-16(21)10-15(12-5-4-6-13(18)9-12)14-8-7-11(2)19-17(14)20/h4-10H,3H2,1-2H3
INCHIAUX=NKSWMXJXZNKDFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214107
SCANS=2624
81.072945	115.609306
95.087387	88.113647
97.067238	158.821426
315.012817	11919.510742
344.042847	227.805573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214108
PEPMASS=419.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C24H19ClN2OS/c1-29-21-13-9-19(10-14-21)24-22(18-7-11-20(25)12-8-18)15-23(28)27(26-24)16-17-5-3-2-4-6-17/h2-15H,16H2,1H3
INCHIAUX=HEUAVAATAFEENP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214108
SCANS=2625
65.043015	1402.061157
83.013153	85.632683
91.047905	56.2668
91.056267	52748.179688
91.06749	424.470703
91.333397	102.227737
91.339401	69.839455
91.621246	44.509766
294.053558	125.083855
327.033356	121.122917
341.051331	151.833725
419.097565	833.504883
419.277191	1140.976196
421.093597	108.792557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214109
PEPMASS=343.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14976005 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1
INCHI=InChI=1S/C19H26N4O2/c1-2-25-19(24)16(10-14-8-9-18(20)21-11-14)17-12-23(13-22-17)15-6-4-3-5-7-15/h8-9,11-13,15-16H,2-7,10H2,1H3,(H2,20,21)
INCHIAUX=UMNZFTZTLPYOTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214109
SCANS=2626
21.459404	20.0
39.649158	34.0
55.060287	1418.532227
62.828686	11.0
69.04847	99.0
81.04834	168.0
81.095573	11.0
83.089081	118.0
105.046143	108.0
106.751183	115.0
106.764168	62.0
107.061508	2245.938477
107.170242	81.0
107.989601	37.0
108.033989	402.0
108.090813	43.0
109.021881	25.0
109.041382	479.0
116.048431	121.0
119.058929	29.0
120.056656	99.0
121.041267	76.0
131.058243	137.0
133.077225	335.0
143.061188	647.0
143.765457	11.0
145.078094	179.0
146.073639	254.0
147.080215	270.0
159.088593	70.0
159.931625	51.0
160.087433	599.0
161.071747	95.0
162.101929	67.0
170.069839	540.0
170.078323	118.0
170.088562	170.0
183.112335	48.0
187.097961	6379.761719
187.131851	45.0
187.157639	26.0
187.572556	65.0
187.815689	23.0
188.12146	135.0
188.599991	27.0
188.632355	25.0
190.865051	24.0
191.116699	431.0
191.129852	13.0
197.08371	77.0
236.153702	84.0
239.865784	11.0
261.135498	416.208954
267.158661	88.0
269.176544	3342.63208
270.899139	37.0
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281.891479	23.0
343.211884	382.521729
424.898743	11.0
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497.522888	11.0
522.44812	11.0
662.438965	11.0
699.635376	11.0
771.342712	11.0
822.952148	11.0
841.510498	12.0
858.32373	11.0
1054.226685	11.0
1219.340698	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214110
PEPMASS=396.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIAMOCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1
INCHI=InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3
INCHIAUX=JSELIWGNAHBPAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214110
SCANS=2627
30.582935	80.0
34.819637	87.0
37.184624	115.0
41.949463	11.0
42.043068	208.0
43.122932	29.0
44.058479	236.0
55.046455	90.0
56.055878	1899.0
58.070538	324.0
65.043549	111.0
68.054062	153.0
71.732162	11.0
74.612114	11.0
77.042068	126.0
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80.052422	141.0
82.067871	203.0
91.056229	475.0
91.069443	13.0
93.072113	74.0
93.942291	35.0
97.514679	124.0
103.056999	253.410614
104.049782	215.0
106.065994	735.0
107.150734	13.0
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117.057274	123.0
117.069168	103.0
118.065338	1533.0
118.085846	183.0
118.122261	251.0
120.081039	7412.0
120.090942	335.0
121.070641	22.0
121.373245	64.0
121.520363	26.0
128.06572	45.0
131.084213	320.0
134.085342	115.0
134.097778	340.0
142.079376	83.0
142.090607	90.0
149.107117	1654.0
160.111557	808.049866
160.117859	162.950119
161.109467	569.202942
161.309036	11.0
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174.122803	101.0
186.128342	685.592224
198.601379	11.0
279.184662	882.0
280.193207	64.0
281.245789	27.0
283.359558	12.0
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476.410126	11.0
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557.123596	11.0
571.389832	11.0
628.004822	11.0
772.686768	11.0
792.245605	11.0
956.64325	11.0
1085.460571	12.0
1100.060425	11.0
1132.91272	11.0
1236.335938	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214111
PEPMASS=438.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3
INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214111
SCANS=2628
39.154434	11.0
79.057915	69.0
101.021111	56.0
190.956192	101.0
193.073776	104.0
197.584549	11.0
205.047287	91.0
208.62291	11.0
213.505798	11.0
219.300262	11.0
237.100769	118.0
250.951721	16.0
331.423615	12.0
357.906097	11.0
360.167877	97.0
407.161987	46.0
419.155609	11.0
438.148132	448.0
456.493042	11.0
489.150696	11.0
644.6922	11.0
807.865112	11.0
829.796814	11.0
890.292175	11.0
1088.049438	11.0
1090.371704	11.0
1185.140747	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214112
PEPMASS=416.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3
INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214112
SCANS=2629
42.042515	191.92598
44.057568	366.751221
55.023159	92.195557
56.055084	88.247047
57.039963	22.558641
57.062977	1032.279297
58.070919	5410.474121
58.075451	112.669647
68.052536	83.496681
70.069176	501.515961
77.041908	127.449783
84.084007	94.42791
86.062294	539.37262
88.078606	468.359192
92.051987	163.085388
93.058746	123.795509
94.068954	56.51635
100.078499	155.888977
108.045906	343.86853
108.051712	18.994711
109.067711	78.909561
115.055237	3559.46875
115.070656	94.612808
116.050827	723.907898
116.063591	149.578613
118.066109	324.19162
120.043617	79.327835
120.081718	66.241379
121.050659	61.957355
122.060478	456.145325
128.049316	80.009674
130.065567	5593.069336
130.075729	116.748199
130.087906	33.34412
134.062439	53.488045
136.039368	79.794128
136.076385	85.917618
140.050446	1183.24292
142.06575	23216.585938
142.079788	160.263763
143.044876	34.934715
143.062256	189.044785
143.073227	33239.980469
143.08316	164.588608
143.093155	113.46804
143.177414	10.073512
143.725159	16.784344
143.977859	16.630758
143.98587	15.618916
144.025101	26.937399
144.053726	21.512037
144.094894	120.041534
144.177917	12.615122
144.335556	12.416329
144.961853	35.801113
146.060333	873.415771
156.081894	617.01416
157.07489	358.19516
157.08934	78.601379
158.059906	231.785461
160.074509	635.300598
164.071045	441.165771
167.072159	89.612526
168.080643	561.286194
169.075485	253.985931
169.098236	26.064829
170.09726	172.187973
171.069061	72.178535
171.091843	5579.755859
171.103409	108.640793
172.076508	1005.882507
172.084518	80.568748
173.107224	903.575684
177.101959	146.739456
182.097473	124.279472
183.093109	755.767151
184.101746	77.454964
185.1073	10085.248047
185.121048	95.525421
185.127457	60.695007
186.089874	50.780632
187.12204	51.878559
194.096466	49.075783
194.106674	111.484497
195.113586	388.764069
196.100281	188.17334
208.118622	66.638962
211.123184	3226.627197
212.1203	85.035187
215.118378	363.024139
226.052795	356.796692
229.134628	1025.697754
249.102127	534.717712
250.10994	876.014404
276.127838	54.27956
287.106323	1293.393555
319.171417	52.363911
336.172302	86.223434
383.132263	119.418625
398.15387	648.288757
402.144897	52.369495
414.148041	79.980446
416.164429	20309.021484
416.185883	270.815643
417.215698	27.700243
417.341095	37.938
417.444611	20.548256
418.488434	14.218723
1239.408447	10.756019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214113
PEPMASS=326.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CAPOBENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC
INCHI=InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
INCHIAUX=MPTXLVRHYGBOQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214113
SCANS=2630
39.032669	277.157288
41.047596	439.437042
43.026867	142.958069
45.04129	78.184448
51.028748	77.983215
53.04504	1151.833984
55.024197	94.330521
55.047371	65.08551
55.060337	403.649567
55.064285	124.776199
64.035912	88.344795
65.042778	903.072449
67.059029	261.156677
69.074219	1800.89209
73.068024	579.494019
76.033638	54.604145
77.042061	3885.189697
78.049332	285.788239
79.057648	1517.530029
81.036484	4079.994873
81.046867	54.950573
81.073067	523.485901
83.052582	121.677246
85.067543	88.281792
91.056816	120.40139
92.027695	336.712402
93.035728	780.573425
95.050941	895.195312
96.058861	2064.405518
96.067352	64.978889
96.082336	255.750687
99.047569	250.005081
105.034729	127.189606
105.04567	114.750351
106.042542	100.201004
107.014664	699.688904
107.050949	160.773132
108.058739	329.078186
109.029495	1005.076599
109.06617	1361.997803
111.044518	560.057373
111.081184	286.096436
113.061165	404.064484
113.068787	74.220665
121.028969	921.931152
121.040733	52.019535
122.036896	2428.711914
122.067299	114.001717
124.052818	2415.954102
127.038956	102.500153
133.050171	45.982922
134.037491	413.617889
137.023743	1972.973511
137.060806	115.097672
138.069321	497.0513
139.039474	1941.692383
139.076019	2622.823486
139.083771	48.621075
151.038818	796.41449
152.047119	4377.248535
152.062851	105.067574
154.062775	2877.016357
162.032364	100.302834
167.071213	2014.364868
169.085617	232.276276
195.054443	142.27298
195.065002	26064.837891
195.075638	111.302368
195.085159	109.017464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214114
PEPMASS=448.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2256294A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1
INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)
INCHIAUX=LQHDJQIMETZMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214114
SCANS=2631
36.338879	13.332086
42.043873	53.474236
43.037342	94.909294
54.050205	26.642984
55.035221	84.175537
55.060322	452.188171
56.055386	44.608849
57.050716	1643.162842
59.066185	950.886047
60.450642	14.897051
73.080444	44.402172
79.057915	85.60437
81.072693	1873.471191
81.079369	58.302837
82.042931	1029.27002
82.05233	10.336116
83.088814	552.11731
84.057991	683.471069
84.065697	45.823509
98.073425	483.722992
98.082367	19.098328
99.067871	941.630798
99.079018	44.642834
109.066505	199.419647
123.065689	64.799225
123.081787	22.363134
126.091164	50.704048
134.04303	47.172066
140.093384	6075.71582
140.105988	200.810883
141.090668	206.840561
151.087112	55.805813
160.039978	76.065765
161.051819	92.053551
164.093643	48.67696
166.073227	212.596313
178.110123	33.309597
184.036987	2043.151733
184.05864	26.258392
207.124039	49.291759
220.155426	287.761749
227.041626	56.890003
248.150726	7559.147461
248.174713	21.176991
249.144485	28.449358
249.175476	10.82642
289.111481	35.198574
289.115021	28.385088
291.109222	37.332073
309.121765	1353.112549
430.196472	241.962204
448.19046	14.543603
448.207062	8005.624512
448.242096	52.601048
449.190735	68.391449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214115
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pratosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
INCHIAUX=KCTFTBCZZUBAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214115
SCANS=2632
51.029381	79.31633
77.042007	951.297424
79.057281	566.263062
80.052696	1191.559326
115.055962	91.049141
116.050858	59.258095
117.058464	41.532944
123.093369	152.919708
129.045425	529.529907
129.054031	73.648048
140.051102	333.664307
151.053284	550.589478
151.086197	51.342354
153.069794	913.447266
154.065781	58.206051
163.053635	103.551605
163.123352	50.658192
164.094574	538.169983
165.070831	585.449219
167.07193	204.279175
178.064911	1286.821045
178.073334	161.180725
179.059525	11.412004
180.080627	4437.275391
184.980042	42.131512
190.064575	906.365723
192.067047	639.717285
192.080841	1558.11377
193.133392	17450.625
193.149124	116.886597
194.149445	75.433044
194.952957	10.447776
196.077362	97.694061
205.076019	1298.887695
206.08374	2627.385742
206.095657	82.560646
207.079163	170.408508
207.091873	30711.410156
207.110992	160.515991
207.211105	16.225416
207.300186	10.740545
207.508286	22.843548
207.697388	33.628616
207.923218	18.177385
208.077835	68.842918
208.468674	26.058208
210.605469	24.607327
210.893829	11.753036
235.097809	560.564087
384.207581	1190.463623
398.21051	24.620821
427.225098	90.390152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214116
PEPMASS=428.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C6EK6NL6LL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O
INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214116
SCANS=2633
178.075394	32.337631
207.091354	85.597908
428.116791	81.834572
428.124969	40.856869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214117
PEPMASS=406.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C6EK6NL6LL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O
INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214117
SCANS=2634
65.043159	2003.228882
91.018494	55.274712
121.029221	6677.261719
121.036263	95.974136
128.050659	73.261658
139.039032	128.496704
149.012817	28.393913
149.023605	23696.695312
149.036331	294.968964
149.866776	20.769424
149.992111	11.725424
150.049927	50.280598
360.135803	198.082367
388.125214	32.926601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214118
PEPMASS=483.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seletalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1
INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)
INCHIAUX=LNLJHGXOFYUARS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214118
SCANS=2635
37.361607	35.298626
93.047012	90.11982
103.030479	295.227722
105.049698	67.22554
119.048645	42.388378
121.041817	51.812225
121.06675	33.48053
130.040924	383.771698
131.025879	61.872475
132.057144	114.800667
133.039856	48.20929
147.066971	1595.52478
149.036743	33.803986
153.090408	18.098122
209.07843	34.507816
240.038773	49.987644
251.039749	150.264908
253.031921	35.393776
257.047455	77.245667
259.042999	33.600159
266.048798	1431.716797
268.043701	161.833618
269.027374	337.857788
277.041992	54.293747
282.025238	30.625494
292.05188	85.957672
296.037659	135.650406
300.025482	92.931824
302.024689	29.146595
302.06839	17.988836
310.019623	22.226999
317.027405	238.007507
317.034851	104.718094
319.025146	2325.983887
319.038239	57.484039
320.01828	38.113678
320.057953	26.659351
321.021759	163.504715
321.041931	22.827988
323.047638	170.742264
334.034729	62.510616
337.034424	381.848053
337.050751	31.6227
338.042053	41.287926
346.028961	43.809307
348.048248	71.384163
353.053894	53.251762
355.058594	27.367317
368.069183	73.418861
380.07016	36.285244
382.046722	87.265862
382.067169	46.15715
394.073059	76.379639
395.081665	3635.891357
395.104187	34.326797
395.110352	31.633833
395.145721	18.769875
396.068512	29.410425
397.077362	320.909302
399.066925	80.963211
405.064758	191.491486
406.072479	981.429749
406.095215	58.246082
412.070923	27.029177
415.087189	164.143845
415.105652	17.366001
418.068481	31.80084
423.072998	245.227234
423.078156	432.11792
425.07135	599.507446
426.085663	34.780212
427.06897	18.921198
438.083008	28.604109
440.08313	37.214512
443.082489	4351.481445
443.101349	100.459343
444.090088	229.11351
445.274353	17.813261
450.07547	44.017765
456.083282	77.886993
463.090179	39.737274
465.08316	168.158188
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466.069977	82.608696
482.246765	16.646183
483.094727	1606.578003
484.117126	29.061909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214119
PEPMASS=463.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMCINAFAL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3
INCHIAUX=NSZFBGIRFCHKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214119
SCANS=2636
35.424377	11.0
72.206429	11.0
87.084023	92.0
92.405151	11.0
95.087387	176.0
97.029861	149.0
121.06604	195.0
127.038704	109.0
137.075272	150.0
141.312866	11.0
171.082626	220.0
191.092941	39.0
195.113068	71.0
198.052841	11.0
225.094528	123.0
227.106644	98.0
237.124954	55.0
253.120224	160.0
253.153473	103.0
257.134827	81.0
259.115662	91.0
263.14679	182.0
265.162598	77.0
345.205566	93.0
388.58252	11.0
647.342834	11.0
672.371521	11.0
695.619751	11.0
769.755676	11.0
912.64386	11.0
946.739563	11.0
984.868469	11.0
1063.7948	11.0
1201.199707	20.0
1268.977783	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214120
PEPMASS=449.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trombodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C
INCHI=InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
INCHIAUX=MCNAAGLIGWJLQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214120
SCANS=2637
23.17304	11.0
67.021553	338.0
67.875168	11.0
69.039337	144.0
70.100288	21.0
79.05854	187.0
84.082558	137.0
87.525703	11.0
91.055946	105.0
96.083878	122.0
97.067993	203.0
105.036484	110.0
105.057404	134.0
105.070282	83.0
108.056519	101.0
108.079376	112.0
110.060715	83.0
118.064384	256.0
120.044601	210.0
120.056648	60.0
120.080742	192.0
121.029167	71.0
121.214111	171.0
122.098778	310.0
123.043457	76.0
128.072815	121.0
131.778412	11.0
133.065216	111.0
134.72261	11.0
137.854187	11.0
146.45195	11.0
148.075531	1174.303223
148.892975	58.0
150.090073	471.0
151.062561	753.0
152.999084	88.0
156.103043	189.0
168.996506	96.0
169.090439	74.0
169.215042	11.0
175.865952	11.0
176.070114	74.0
179.094421	96.0
194.081223	1907.834717
194.096451	92.0
195.145981	23.0
196.266541	29.0
210.021667	179.0
210.849701	28.0
212.025848	107.0
222.112198	4962.0
222.151657	115.0
222.313217	93.0
223.108521	138.505554
223.685272	24.0
223.729904	21.0
223.86618	57.0
286.806915	11.0
300.249512	11.0
302.539917	11.0
335.191315	68.0
365.288849	11.0
373.88797	11.0
375.797607	11.0
403.096985	253.0
427.791443	11.0
449.256897	20.0
451.24649	17.0
454.12027	11.0
461.095093	11.0
511.279236	12.0
558.948975	11.0
622.224548	11.0
670.011536	12.0
714.066223	12.0
753.148254	11.0
816.566589	11.0
883.313843	11.0
928.656067	11.0
938.233948	11.0
952.877258	11.0
981.362183	11.0
1122.722046	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214121
PEPMASS=471.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trombodipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C
INCHI=InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
INCHIAUX=MCNAAGLIGWJLQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214121
SCANS=2638
46.075859	43.674545
81.072945	31.714537
95.087845	98.590851
107.088959	78.347992
210.023178	186.329681
471.120178	1387.059814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214122
PEPMASS=524.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENFLURIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214122
SCANS=2639
42.042244	699.453125
56.05555	1584.709717
83.031563	219.732788
86.098801	152.615707
103.055099	1892.810791
103.066505	89.836548
109.046181	40646.867188
109.058617	405.875092
109.349571	91.763077
109.71286	28.419649
110.185966	11.291552
121.045906	429.681366
123.061195	4023.572754
128.063416	160.970154
129.071548	313.959137
134.052063	147.978409
135.061127	2500.981934
147.060593	363.409363
149.076263	7110.270996
183.060684	1031.978638
197.075806	123.457756
201.027954	86.286049
203.067276	3449.820557
203.079071	111.912766
217.082367	112.831039
262.062408	434.362701
264.058136	69.286049
294.070435	93.457756
523.347046	75.670341
524.17804	40891.824219
524.310364	77.087234
524.384888	42.294304
525.252014	47.076221
525.852234	18.376032
527.732422	19.539488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214123
PEPMASS=356.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azastene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2
INCHI=InChI=1S/C23H33NO2/c1-20(2)18-7-6-15-16(21(18,3)12-14-13-24-26-19(14)20)8-10-22(4)17(15)9-11-23(22,5)25/h7,13,15-17,25H,6,8-12H2,1-5H3
INCHIAUX=AXLOCHLTNQDFFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214123
SCANS=2640
41.047508	108.788628
42.042503	61.040604
43.02684	224.03772
44.058079	173.847473
54.040295	327.140991
55.060638	229.449356
56.055656	609.738586
67.058479	426.176849
68.053917	168.872086
69.073952	82.930771
70.032814	793.375549
70.06987	354.956146
77.04126	288.405212
79.057564	719.186401
80.052422	66.462059
81.07267	473.329346
82.03183	159.14975
82.068771	288.645081
83.051308	132.364914
83.08757	53.276672
84.0467	1007.71167
84.08345	74.675133
91.056488	1142.565796
93.07177	1465.026489
94.067558	126.449806
95.05024	102.004883
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96.045876	251.376282
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100.04052	87.377602
103.055122	139.706604
105.071739	1293.217773
106.066643	250.855591
107.049255	57.103642
107.087021	1530.479126
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117.071671	357.844574
119.074425	76.86792
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121.066841	109.261719
121.101974	773.508606
122.061218	276.476349
123.0811	276.467743
125.096115	232.871429
128.061859	142.639771
129.070587	464.414459
131.085526	637.67804
132.081192	153.275879
132.095459	74.558403
133.101273	540.16272
133.109634	70.553406
134.059875	47.422321
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136.078079	96.483643
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143.072571	120.658859
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148.07579	100.775322
148.111984	471.9552
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153.069031	68.879807
155.084961	171.414337
156.083084	78.601936
157.100754	485.428131
157.10994	79.480118
158.095139	250.522766
159.082642	55.048603
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160.114792	150.592636
161.134628	219.451172
162.090317	64.83799
162.127441	79.564934
164.106964	109.29863
168.093521	94.462708
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170.107376	192.961014
171.118301	330.199097
172.112839	87.076141
173.098434	74.389374
173.132675	285.77655
174.128571	188.249496
175.109055	94.916275
175.147903	123.273743
178.123016	82.811722
181.099594	114.911934
183.117432	317.255524
185.134781	424.253204
187.134583	69.84893
187.152023	54.257458
188.109421	53.431709
189.163361	54.70108
190.123581	92.545044
191.144012	53.114712
195.118057	140.247437
198.139053	50.570511
199.149841	148.079102
200.142731	122.389641
201.161606	85.091911
209.13266	74.436409
211.146027	134.287079
212.115997	53.565769
213.128479	114.162529
213.163879	104.193466
215.139648	90.09668
223.145096	146.822571
225.163498	80.615944
227.178284	133.195053
229.161011	60.228855
230.153534	57.269924
236.162201	74.171242
241.193619	142.204849
243.176483	72.714462
250.172485	43.525646
253.194702	107.790977
265.195831	54.087914
267.211578	226.034103
268.200684	44.449051
269.192657	84.376427
279.210907	120.913208
282.194794	67.332321
285.222504	63.006123
286.215546	327.04068
293.225952	87.513412
296.204346	83.376854
296.238617	218.172256
298.213928	129.142319
300.196838	37.715416
302.248596	59.870678
312.241943	47.014736
313.240906	148.143768
314.248657	1417.976929
315.266571	51.262302
321.222565	197.22937
328.263214	297.84845
338.247955	256.16452
356.258026	3934.185303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214124
PEPMASS=491.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edasalonexent [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O
INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)
INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214124
SCANS=2641
44.056908	231.0
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117.072563	76.0
121.030243	1098.175415
123.08004	106.0
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131.085205	107.0
133.103256	53.0
137.463531	11.0
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162.179916	12.0
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181.094635	110.0
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353.294708	75.0
354.269592	63.0
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354.310974	108.0
356.668121	24.0
370.470184	11.0
390.234467	82.0
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437.78949	11.0
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491.370514	180.0
657.564758	11.0
667.558289	11.0
996.515442	11.0
1042.895264	11.0
1100.873169	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214125
PEPMASS=419.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FRG8701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C22H30N2O4S/c25-22(18-29(26)17-21-9-5-13-28-21)23-10-6-14-27-20-8-4-7-19(15-20)16-24-11-2-1-3-12-24/h4-5,7-9,13,15H,1-3,6,10-12,14,16-18H2,(H,23,25)
INCHIAUX=IWLUMUDDKHJJPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214125
SCANS=2642
39.024364	91.593353
55.054699	118.197784
56.014194	185.494736
56.049797	2092.919922
56.057049	212.37265
58.065369	2751.533447
58.071171	63.542011
67.054611	306.22049
68.050323	132.311539
70.065041	2035.725098
70.071678	168.226959
71.03421	79.787628
72.044556	865.141113
77.038979	507.857819
78.046867	1054.668579
81.034119	1193.701538
82.065598	207.729279
83.07283	824.510437
84.043892	665.187256
84.060028	87.340721
84.081169	28683.287109
84.091614	345.246185
85.077614	224.623093
85.088455	2190.562744
86.096512	4525.879395
87.068069	322.784119
90.045715	470.066498
91.054596	961.155701
95.048454	109.30397
97.088577	86.750877
98.09655	5640.076172
99.068146	6059.118164
100.075951	8587.436523
102.001274	161.652267
104.062996	133.564178
105.032608	201.967316
105.070435	1655.565796
107.048965	12298.191406
111.107292	82.56768
117.069199	981.698792
117.996872	154.681442
118.993111	100.802216
119.049225	6230.311523
119.067291	45.988918
119.085297	1293.083862
120.040497	39.011082
120.294197	22.604433
121.064667	511.820129
122.059883	243.845978
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124.050781	133.0
131.049561	885.192078
133.064774	6588.919922
133.076385	148.080521
133.08786	640.942749
134.026932	164.718185
134.059525	279.577087
135.025742	110.274796
136.076141	368.000885
144.056824	159.784119
145.064056	2356.007812
146.027374	599.646301
146.072403	19128.332031
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148.051819	299.759888
148.087585	2362.649414
150.014236	79.406647
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161.081253	87.197784
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162.125336	96.289383
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174.091324	72.26371
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190.084564	413.359375
190.122772	1160.043945
191.130295	27635.027344
191.144897	324.834808
192.081558	36.908401
193.055161	65.56768
194.041229	101.681442
202.160248	149.285873
203.169708	587.766602
204.102676	358.103241
204.138351	34491.347656
204.155273	349.440765
204.330719	38.43232
205.110275	1472.447632
205.280701	41.512836
205.33165	47.564175
217.169785	300.644684
218.154251	12366.71582
219.28038	26.0
221.129562	535.55658
235.068146	69.146446
235.143509	951.283264
235.154144	98.985413
246.172546	159.377472
247.144836	340.64563
247.182648	69.249123
248.185913	184.05835
249.196289	4989.634277
250.189774	176.420685
253.076965	513.282349
260.187439	651.533997
261.15976	185.703049
262.161194	75.666298
275.176117	1819.334473
289.191711	837.203369
290.197815	1342.501099
322.169556	85.908401
337.868134	54.725208
338.029449	21.31505
338.091125	44.879227
338.128662	69.315048
338.165985	76882.015625
338.187927	932.433411
338.708557	60.985413
339.460327	36.380978
339.585815	20.025669
339.606079	41.761959
339.749786	29.278301
339.763214	24.842474
340.085663	49.813297
340.515381	47.329639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214126
PEPMASS=403.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rafabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1c[nH]c2c1cccc2OCC(=O)O)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)
INCHIAUX=FHEYFIGWYQJVDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214126
SCANS=2643
103.054573	975.407959
111.04557	64.155502
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117.05764	569.794861
125.014503	511.098969
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130.065613	901.378235
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171.06868	724.812195
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186.091614	4380.79541
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198.068604	440.594574
200.06424	117.950188
206.08252	162.312469
232.096848	11118.376953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214127
PEPMASS=388.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nemonapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(Cl)cc(C(=O)NC2CCN(Cc3ccccc3)C2C)c(OC)c1
INCHI=InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)
INCHIAUX=KRVOJOCLBAAKSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214127
SCANS=2644
20.170284	11.0
22.630869	11.0
27.536552	11.0
28.403708	11.0
65.046822	11.0
77.039009	193.0
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106.50676	11.0
107.071571	106.0
113.018806	69.0
121.580338	11.0
140.02533	99.0
142.041763	120.0
155.013763	284.0
169.178452	11.0
183.008438	97.0
184.360123	12.0
191.708115	112.0
196.876755	61.0
197.527405	49.0
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198.031296	2052.473389
198.349396	11.0
199.825302	27.0
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226.517883	11.0
261.317383	11.0
276.981873	11.0
303.671814	11.0
333.617218	11.0
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401.197296	11.0
404.564117	11.0
425.760345	11.0
457.077301	11.0
481.945709	11.0
547.711365	11.0
565.646118	11.0
696.209473	11.0
704.088989	11.0
707.076233	11.0
722.174133	11.0
837.026184	11.0
843.709961	11.0
858.795105	11.0
1093.328979	11.0
1122.604614	11.0
1124.499878	11.0
1195.921143	11.0
1229.260498	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214128
PEPMASS=282.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terodiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
INCHI=InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3
INCHIAUX=UISARWKNNNHPGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214128
SCANS=2645
37.006435	48.496033
39.023666	74.966537
41.039028	426.584229
55.054699	50.246449
57.070133	3770.97583
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63.022762	26.922867
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165.082031	255.096008
167.085541	22385.914062
167.100555	130.202621
209.132889	147.281158
226.159378	488.01944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214129
PEPMASS=441.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAF-AN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCc2ccc(C3=Cc4ccccc4C4=NCCN34)cc2)cc(OC)c1OC
INCHI=InChI=1S/C28H28N2O3/c1-31-25-16-20(17-26(32-2)27(25)33-3)9-8-19-10-12-21(13-11-19)24-18-22-6-4-5-7-23(22)28-29-14-15-30(24)28/h4-7,10-13,16-18H,8-9,14-15H2,1-3H3
INCHIAUX=FKRBSORUVOGNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214129
SCANS=2646
121.102737	33.461952
123.079498	14.952099
205.089417	81.404633
216.081589	39.851349
217.092499	56.893333
232.098022	55.73756
258.116943	101.296112
260.130676	16686.632812
260.1492	48.441708
367.18222	45.707573
379.179474	576.015198
379.187134	14.70183
380.174408	42.361904
383.174011	335.353577
395.166351	50.004551
395.179718	128.847107
396.174835	41.506149
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398.180695	12.624115
407.176544	93.301315
409.190491	19.413961
411.169769	4158.657715
411.206757	65.974319
425.186279	1436.880615
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441.217163	20023.923828
441.240356	200.58226
441.395538	36.782253
441.789307	70.374229
443.121063	13.109714
443.678864	22.851736
444.009338	18.562021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214130
PEPMASS=611.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KPT-9274 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(C=CC(=O)NCc2cc3cc(-c4ccc(C(=O)N5CCC(F)(F)CC5)cc4)cc(-c4ccc(F)cc4)c3o2)cc1
INCHI=InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)
INCHIAUX=MRFOPLWJZULAQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214130
SCANS=2647
85.045013	122.577446
123.040405	45.090717
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147.055099	1560.918335
148.068039	105.803223
149.1978	18.913876
448.154846	287.411316
490.156891	2053.424072
611.226379	2417.112793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214131
PEPMASS=583.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azelnidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OC(C)C)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
INCHI=InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
INCHIAUX=ZKFQEACEUNWPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214131
SCANS=2648
59.049747	12.651497
117.069511	65.968674
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167.101379	5989.998535
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167.450546	15.523648
167.460617	195.7612
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167.830124	36.232285
167.846405	28.915178
167.912842	15.819061
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180.116241	25.841068
222.133148	69.415695
240.138641	123.501961
281.063568	11.103182
300.058929	36.799892
302.077881	694.628845
305.17157	21.558836
344.123718	621.767761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214132
PEPMASS=374.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214132
SCANS=2649
43.017239	16.462994
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337.3685	103.115456
346.11853	2821.186279
374.048859	59.531712
374.082184	265.505646
374.113312	117921.6875
374.136749	4850.696777
374.319153	31.142231
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375.418213	85.225731
375.699982	66.831367
376.078186	34.669434
376.302795	45.37188
379.26413	40.583298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214133
PEPMASS=343.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL157878 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=O)cc(-c2cc(Br)ccc2)c2c1nc(C)cc2
INCHI=InChI=1S/C17H15BrN2O/c1-3-20-16(21)10-15(12-5-4-6-13(18)9-12)14-8-7-11(2)19-17(14)20/h4-10H,3H2,1-2H3
INCHIAUX=NKSWMXJXZNKDFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214133
SCANS=2650
208.100052	454.531586
218.083542	6996.341309
315.012878	67164.8125
343.043976	15564.818359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214134
PEPMASS=419.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(-c2nn(Cc3ccccc3)c(=O)cc2-c2ccc(Cl)cc2)cc1
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INCHIAUX=HEUAVAATAFEENP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214134
SCANS=2651
51.023441	85.396446
65.038445	2164.45459
89.444168	64.125252
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91.05468	128175.023438
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294.056732	234.541275
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327.039337	106.036491
341.052612	541.86853
419.096863	1143.526733
419.273254	165.97554
421.098053	215.650055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214135
PEPMASS=356.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azastene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2=CCC3C(CCC4(C)C3CCC4(C)O)C2(C)Cc2c1onc2
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INCHIAUX=AXLOCHLTNQDFFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214135
SCANS=2652
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195.115997	186.239532
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198.136902	178.628998
199.148209	213.436691
201.125854	126.671387
201.164597	194.197235
208.120651	110.544586
211.153214	191.685959
215.145081	214.915497
223.148163	171.464737
228.172531	137.070435
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234.186752	93.431938
237.160324	185.596283
238.16835	220.984787
239.145569	90.962448
241.194992	96.863876
242.153397	107.741737
253.196487	322.62442
256.169617	197.497711
256.204193	103.572723
257.191223	105.215965
263.180267	110.821579
267.213318	175.446014
279.212158	166.694778
286.215881	469.891418
293.229675	127.164261
296.236908	771.080017
298.214905	197.006348
298.222076	120.355164
312.24057	141.342773
313.238953	315.206635
314.248016	2407.197754
321.221802	194.460159
328.262848	705.624207
338.249939	364.157623
356.258057	5894.14209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214136
PEPMASS=343.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14976005 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1cnc(N)cc1)c1cn(C2CCCCC2)cn1
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INCHIAUX=UMNZFTZTLPYOTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214136
SCANS=2653
25.188864	11.0
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343.208008	497.487457
343.222443	158.512543
344.473267	36.0
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525.533508	11.0
647.591736	11.0
653.536621	11.0
800.571411	11.0
1004.036926	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214137
PEPMASS=396.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIAMOCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC1(c2ccccc2)CCN(CCNc2ccccc2)CC1
INCHI=InChI=1S/C25H37N3O/c1-3-27(4-2)21-22-29-25(23-11-7-5-8-12-23)15-18-28(19-16-25)20-17-26-24-13-9-6-10-14-24/h5-14,26H,3-4,15-22H2,1-2H3
INCHIAUX=JSELIWGNAHBPAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214137
SCANS=2654
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143.081512	98.322906
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186.127899	1058.333862
279.185883	735.237732
358.958496	10.548364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214138
PEPMASS=416.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H25N3O4S/c1-24(13-18-8-7-16-5-3-4-6-21(16)22-18)14-19(25)15-28-20-11-9-17(10-12-20)23-29(2,26)27/h3-12,19,23,25H,13-15H2,1-2H3
INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214138
SCANS=2655
28.635595	33.548576
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417.36322	10.155433
417.559143	35.158607
418.116486	18.15657
418.956207	10.200649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214139
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methanesulfonamide, N-[4-[(2S)-2-hydroxy-3-[methyl(2-quinolinylmethyl)amino]propoxy]phenyl]- [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1nc2ccccc2cc1)CC(O)COc1ccc(NS(C)(=O)=O)cc1
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INCHIAUX=DOUINBOCIFSYBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214139
SCANS=2656
81.070847	60.105717
142.06636	88.713104
438.145111	402.818176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214140
PEPMASS=326.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CAPOBENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC
INCHI=InChI=1S/C16H23NO6/c1-21-12-9-11(10-13(22-2)15(12)23-3)16(20)17-8-6-4-5-7-14(18)19/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
INCHIAUX=MPTXLVRHYGBOQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214140
SCANS=2657
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139.082214	76.682457
139.087997	19.225185
140.072098	109.601486
150.031982	86.678925
151.038956	999.548828
152.046661	4347.502441
152.069809	40.981274
154.062408	4324.499512
154.069672	198.196274
154.078003	39.053661
162.030197	69.730621
165.053314	87.604973
167.070358	2665.476807
169.086243	269.7323
180.041382	114.845619
180.047165	51.323009
186.08194	64.312447
195.05629	45.221725
195.065277	29169.914062
195.08255	185.140778
195.276642	19.018847
195.559967	22.331854
195.758713	29.451464
195.904785	25.360035
196.547501	28.951965
197.059708	13.087616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214141
PEPMASS=425.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214141
SCANS=2658
56.014656	168.613647
56.05024	96.272385
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69.034172	34.377647
69.070343	71.282967
73.039848	915.4245
73.054565	16.175344
77.03772	34.199562
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91.055313	336.220093
92.049934	93.413704
93.05732	3210.662842
93.065826	132.340958
99.055389	4999.313965
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104.04982	297.993103
106.052681	58.766094
107.060471	48.417686
117.032913	111.68161
117.068886	75.405579
118.074867	85.582817
119.049675	413.21405
130.04216	99.161934
131.07045	66.146309
132.044403	1390.114014
133.066696	42.923542
135.025314	46.473167
135.032486	55.461525
135.042648	168.888336
135.055573	36635.242188
135.067947	318.767609
135.07312	48.370319
135.887863	36.263962
136.051926	715.401245
136.202972	20.641956
136.403442	36.723389
136.429977	11.087904
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145.029282	37.666718
145.051758	16.199173
145.06311	30.366064
146.060318	138.61232
147.044067	157.925293
147.06424	99.594978
148.077301	49.960133
149.045853	118.566689
149.059937	376.818665
150.054184	199.807358
151.075043	969.558716
159.029266	68.237038
160.039627	1060.444458
160.96875	40.464771
162.055267	20.869129
162.068054	957.891907
164.070908	117.417336
165.076447	210.826279
173.071747	253.676193
174.053986	323.206635
175.063873	115.596222
177.037201	50.84214
177.043091	385.746399
177.054657	606.156128
177.071304	44.345612
179.070816	155.397415
180.103928	95.72747
181.096939	781.794617
181.107544	43.027184
190.073471	101.089325
191.056732	95.505676
192.066132	569.045532
192.079254	37.877415
203.117813	638.958923
205.097229	472.468445
206.078232	115.084106
219.139786	112.708679
220.141937	73.901421
222.978989	16.1992
223.097046	59.715717
223.107697	6398.274902
223.124817	94.524826
224.123718	32.232204
243.121216	27.559231
249.161469	151.943161
250.155334	38.367931
291.170044	10052.321289
291.196899	56.232517
291.974091	11.109594
357.157501	57.326805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214142
PEPMASS=447.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY127093B racemate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2CC(=O)N(C(=O)NCc3cnccc3)N2C)cc1
INCHI=InChI=1S/C23H28N4O4/c1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29)
INCHIAUX=JBTJXXDPSJKBRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214142
SCANS=2659
21.198807	12.0
22.58009	11.0
41.833393	11.0
79.022926	110.0
85.208611	20.0
96.139168	49.0
97.06382	36.0
108.906052	11.0
109.0569	11.0
118.380554	11.0
139.075562	89.0
139.477783	11.0
160.540085	11.0
241.11998	195.0
241.134903	122.0
283.999634	11.0
284.137299	11.0
308.83905	20.0
313.151306	1029.0
313.204346	109.0
450.959778	11.0
581.958679	11.0
754.124512	11.0
865.694458	11.0
1087.831055	11.0
1254.810425	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214143
PEPMASS=448.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2256294A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(NC2CCCC(C(=O)NCc3c(C(F)(F)F)cc(C#N)cc3)C2)nc(C)n1
INCHI=InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)
INCHIAUX=LQHDJQIMETZMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214143
SCANS=2660
42.03463	237.044769
43.029335	238.596146
55.0285	98.993217
55.054459	459.099365
57.045197	1946.141113
59.060421	1891.527954
79.053749	225.112915
81.070236	2525.154053
82.040253	2207.401611
82.048248	57.931503
83.085579	917.659851
84.055756	1027.688354
91.054741	110.445236
98.071304	681.35907
99.066368	1337.422485
109.064438	343.688354
134.040039	462.551727
140.092834	7569.177734
161.050354	226.829102
166.072586	442.190094
184.036896	3304.313965
184.060654	25.452017
220.154587	350.58902
248.150574	8597.873047
248.170471	46.993221
309.121002	1432.942139
430.195465	227.305069
448.206177	7847.087891
448.237915	94.380714
449.633301	40.510345
450.598022	35.726009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214144
PEPMASS=427.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pratosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc2c(C(=O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
INCHIAUX=KCTFTBCZZUBAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214144
SCANS=2661
51.024906	133.013504
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77.039024	1663.526001
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127.055222	178.894821
129.044678	930.510437
131.042603	95.638687
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139.0569	108.520378
140.04924	501.184296
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149.106934	309.006531
151.054932	590.902161
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153.057114	103.07814
153.069778	1998.240356
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180.080597	8763.399414
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181.154449	18.654335
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190.065186	2450.570801
192.069031	2239.053223
192.080811	2817.483643
193.12204	120.456528
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193.149857	202.559357
193.26149	20.884529
193.283585	30.84306
193.804657	17.492432
194.058395	51.544762
194.15361	46.317112
194.395538	28.449394
196.074646	79.567352
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205.076553	2086.04126
205.09726	52.741455
205.13472	53.135303
206.083786	4952.187012
207.044983	65.264168
207.080505	102.574852
207.09198	42286.867188
207.107925	364.936737
207.11731	37.404251
207.656799	12.067479
207.992188	48.042351
208.020859	31.225027
208.119583	45.74448
208.143585	11.211137
208.162827	24.189407
208.217117	10.73317
208.264282	17.193989
209.104172	74.876022
235.098129	440.805573
384.207642	1934.999634
398.212677	72.162872
399.217224	160.304382
427.224182	35.891125
428.22699	66.34182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214145
PEPMASS=406.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C6EK6NL6LL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(=O)NC(Cc2c(C(=O)c3cc4c(cc3)OCO4)[nH]c3ccccc23)C1=O
INCHI=InChI=1S/C22H19N3O5/c1-25-10-19(26)23-16(22(25)28)9-14-13-4-2-3-5-15(13)24-20(14)21(27)12-6-7-17-18(8-12)30-11-29-17/h2-8,16,24H,9-11H2,1H3,(H,23,26)
INCHIAUX=SXWTYPIIBMLMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214145
SCANS=2662
21.758701	16.980858
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121.028397	8609.34375
121.040192	113.831169
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149.023254	34372.363281
149.03656	262.383301
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150.244415	26.648249
150.333313	16.728231
188.259964	10.951234
256.110901	35.187851
278.081299	89.450783
289.096741	434.305969
360.136047	143.342468
388.130951	107.159439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214146
PEPMASS=483.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seletalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(-c2c(C(Nc3c4ncccc4ncn3)C(F)(F)F)cc3cccc(Cl)c3n2)c1
INCHI=InChI=1S/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)
INCHIAUX=LNLJHGXOFYUARS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214146
SCANS=2663
78.034752	59.517094
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103.029221	163.016693
105.043724	42.349045
118.039658	37.87854
119.048607	88.986519
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399.058197	33.487915
400.058136	63.396057
405.064453	181.065933
406.072906	1396.365112
408.062042	96.89299
415.086975	361.360596
416.080444	42.412945
416.102814	58.58493
423.076996	705.415283
424.053284	49.776535
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426.056183	35.99049
427.073975	93.387611
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443.064545	66.172409
443.08197	6582.008301
443.104675	80.921906
445.094391	39.157566
445.103027	59.380611
456.080566	56.975407
463.0896	91.106438
465.084412	478.045471
466.067017	24.40276
467.078003	72.727798
468.065582	43.536804
483.095032	2920.462402
487.095917	52.211552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214147
PEPMASS=463.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMCINAFAL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(CC)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3
INCHIAUX=NSZFBGIRFCHKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214147
SCANS=2664
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107.04882	99.171455
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129.072128	90.339989
131.08606	189.319931
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133.065292	616.49115
135.080017	615.429993
137.059006	74.728958
139.075348	157.134888
141.071915	180.243622
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144.056503	64.748634
145.065598	227.481094
146.066055	33.891239
147.080414	1631.008179
147.095459	33.149666
151.037842	74.167923
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155.085968	177.718658
156.059555	45.293587
158.072876	199.377869
159.08078	665.561096
161.059311	71.16053
161.09642	354.495239
161.105377	72.463242
169.064209	82.889496
169.101349	59.669601
171.080826	1237.062622
172.088547	148.601837
173.096222	599.416077
175.077148	37.190487
179.085571	99.987839
182.072144	37.381565
183.116821	52.606194
185.093521	120.829758
185.100327	59.029526
185.137787	76.365417
187.075638	524.278748
187.110245	134.022202
189.066422	40.738136
189.090179	59.161259
195.080429	53.253944
197.095093	214.681961
200.113663	80.881699
205.100876	54.461082
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207.117126	137.242935
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209.101273	31.575453
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213.089661	82.045555
213.127274	1506.775269
215.144852	86.566742
219.115005	79.075874
221.094193	197.332825
221.130737	62.041153
223.111496	393.404114
224.120239	102.135994
225.127686	872.5271
227.10437	152.430954
229.097	30.926197
233.128647	109.462753
234.96904	32.319427
235.112701	170.240601
235.149292	109.520302
237.127991	264.384613
239.104996	74.18618
239.142578	359.246033
242.13205	55.746872
243.117035	135.278976
247.113831	42.233517
247.146179	44.991829
248.120926	146.946808
250.143127	100.40271
251.108582	92.030869
251.14325	302.237213
252.142502	42.151634
253.121918	432.437927
253.154282	35.119267
257.132477	126.404945
260.118774	70.056366
261.129517	247.788971
263.142548	946.478821
267.139771	56.736584
269.153839	55.081371
273.131622	37.046165
275.141022	224.932159
275.147552	106.895088
277.119751	70.189438
279.138214	288.372284
280.146271	47.8834
281.155365	177.608994
291.138763	131.065063
293.152802	260.81665
295.132477	106.623314
297.14682	70.643127
303.138367	118.420998
309.14743	76.334511
311.163513	484.214142
311.170746	38.223705
321.149353	270.687439
339.159576	296.269745
425.230927	129.858109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214148
PEPMASS=471.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trombodipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C
INCHI=InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
INCHIAUX=MCNAAGLIGWJLQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214148
SCANS=2665
179.0961	182.629242
210.019821	199.062119
216.065613	126.795593
247.077103	64.288582
250.012924	147.883759
250.022156	73.412827
266.137512	541.260559
443.086456	90.76152
471.121094	3530.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214149
PEPMASS=449.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trombodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C
INCHI=InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
INCHIAUX=MCNAAGLIGWJLQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214149
SCANS=2666
105.059036	135.390121
118.064758	102.894821
148.075912	2766.108887
194.081467	4818.583984
221.817078	39.613819
222.112656	14546.258789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214150
PEPMASS=524.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENFLURIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2cc(C(F)(F)F)c(Cl)cc2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
INCHIAUX=MDLAAYDRRZXJIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214150
SCANS=2667
41.027428	177.615067
42.034206	3187.73877
42.037441	248.990189
56.049873	2774.807373
56.057716	108.458572
57.014133	126.816093
59.028343	101.023026
60.044102	107.16938
70.064705	395.953796
71.070335	169.214798
72.081215	206.908417
77.038429	538.450134
83.029411	967.503113
84.043724	163.915726
84.080093	222.722824
91.055466	164.788513
97.045883	107.304146
103.053932	4698.936523
106.053391	47.167328
108.769394	71.22937
108.953941	59.582119
108.987709	41.733566
109.026108	255.768661
109.031982	23.915089
109.045258	140635.328125
109.05732	4411.492676
109.324097	11.111676
109.347816	324.213745
109.35424	310.770081
109.561989	23.860146
109.628777	35.615551
109.705063	31.455322
109.854477	21.55302
109.880775	41.978214
109.984222	27.295095
110.011604	34.622486
110.031021	58.353069
110.067955	73.884033
110.10659	35.427582
110.137459	36.285885
110.192215	18.572094
115.055206	331.786377
121.044312	1399.511353
123.060516	12444.829102
123.075111	186.568237
123.840355	34.31937
129.04541	172.472168
129.070007	1408.758423
133.045685	119.753021
134.053497	617.14801
135.060455	6962.528809
147.060532	2241.188477
149.076309	19817.994141
149.089096	298.841827
150.088699	177.044693
183.060547	2540.008545
188.044159	249.537292
196.067932	89.457329
197.058823	120.029472
197.076035	136.558762
201.028397	761.329712
202.051773	215.516327
203.067001	8940.716797
205.50975	15.566297
206.135925	113.205849
217.083496	122.391708
250.062363	88.760384
262.060089	1641.633423
264.055603	200.329437
274.060364	325.89856
279.053375	55.218262
292.07019	1232.042969
344.180664	72.522026
428.14093	261.1073
523.993591	22.611977
524.046082	30.8382
524.065491	90.377869
524.178894	117885.90625
524.205566	4838.946777
524.376221	24.610296
524.462524	73.596634
524.48053	18.224491
524.554626	16.156815
524.760376	24.505608
524.856445	216.309784
525.071289	77.567162
525.460022	28.772255
525.570984	31.160931
525.593262	28.639229
525.648743	44.797775
525.669373	22.572689
525.766113	58.755619
525.994446	26.596424
526.039124	27.240152
526.128357	61.490162
526.153442	390.278229
526.499878	64.60585
526.678589	70.487816
526.704285	34.595882
526.843445	67.689728
527.479553	20.182281
527.696045	34.060307
527.842468	20.371984
528.238831	35.079975
530.090759	11.028286
808.376099	45.952206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214151
PEPMASS=513.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edasalonexent [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O
INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)
INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214151
SCANS=2668
37.061211	11.0
40.647301	11.0
45.033916	212.0
57.033463	119.0
77.781059	11.0
89.059761	289.0
95.085648	99.0
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109.101189	87.0
133.084808	92.0
151.077972	86.0
156.072174	111.0
161.135651	89.0
173.470795	11.0
196.777603	11.0
319.204956	150.0
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346.168976	79.0
392.776367	89.0
393.031647	45.0
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422.848633	11.0
429.931641	11.0
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513.29541	100.0
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514.305115	180.0
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515.343506	77.0
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596.614197	11.0
671.062073	11.0
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933.536438	11.0
1051.281128	11.0
1177.654785	11.0
1296.635254	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214152
PEPMASS=491.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edasalonexent [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O
INCHI=InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30(35)32-26-27-33-31(36)28-23-21-22-24-29(28)34/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,34H,2,5,8,11,14,17,20,25-27H2,1H3,(H,32,35)(H,33,36)
INCHIAUX=JQLBBYLGWHUHRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214152
SCANS=2669
25.416393	11.0
38.016739	129.0
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232.169113	63.0
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240.172501	101.0
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258.183655	92.0
266.655762	87.0
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283.216736	68.0
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353.292328	225.0
354.248657	88.0
354.280823	2270.050537
354.30484	28.0
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356.048248	37.0
371.306885	180.0
401.34201	58.0
489.349121	76.0
492.372986	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214153
PEPMASS=319.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isosteviol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4C(C)(C(=O)O)CCCC34C)(CC1=O)C2
INCHI=InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)
INCHIAUX=KFVUFODCZDRVSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214153
SCANS=2670
23.719563	11.0
27.08349	11.0
37.648678	11.0
46.066803	148.0
111.033981	11.0
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172.240097	11.0
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622.343201	11.0
890.678284	12.0
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1168.488525	11.0
1198.39917	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214154
PEPMASS=570.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8848 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1
INCHI=InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
INCHIAUX=FEFIBEHSXLKJGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214154
SCANS=2671
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206.117828	242.274567
208.083099	5039.605469
208.094223	233.291794
220.132004	158.119659
232.130936	190.390091
236.115204	115.25972
264.145905	4001.436768
264.171112	92.195297
426.214722	120.611687
455.242249	543.272522
483.270172	1390.188721
570.34082	2282.286865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214155
PEPMASS=377.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REMIFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
INCHI=InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIAUX=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214155
SCANS=2672
39.02832	87.050926
41.042854	340.802582
42.03772	1637.111206
44.053478	205.914062
45.037544	442.294098
53.0415	11257.887695
53.049244	82.860298
57.035896	2497.738037
59.015461	726.251099
59.05175	7072.436523
59.061375	151.814178
71.050964	920.949646
72.046982	67.157265
77.039833	319.223724
79.055374	282.358276
80.050446	258.027252
80.935318	88.090744
81.034676	22488.552734
81.044983	279.037018
82.066254	73.839752
83.050552	688.829407
84.045464	11002.955078
84.052704	230.829605
85.066254	1695.656372
94.065903	1748.454712
95.049538	10.606723
96.081047	716.018982
100.075523	195.155289
106.066093	688.874756
110.060532	270.583008
113.012383	56.694504
113.060249	50060.019531
113.07309	229.681305
114.029793	35.677193
114.093315	153.556015
116.071007	14028.398438
116.083191	124.341293
117.056412	468.521606
117.069046	142.041763
118.066124	578.520935
122.059486	211.990494
126.092064	307.529175
128.068863	29.201431
130.065384	557.903625
132.080856	614.077087
136.075851	2212.634766
142.086594	750.656372
144.082092	171.472824
146.096649	10497.825195
147.223495	63.223194
148.1138	80.035568
150.091949	368.414307
152.071701	113.75325
154.086838	1034.712524
156.104019	172.426483
158.096207	1677.510132
168.102448	1003.22583
196.097122	1327.407715
198.038559	36.794052
198.113373	156.347504
202.122986	2184.840576
203.130447	86.676582
203.142273	27.361277
228.028244	37.491165
228.123032	13206.182617
228.134796	43.504009
229.145355	76.450989
243.148254	422.243713
247.065994	34.011723
247.143585	285.939789
261.160187	7771.28125
274.14212	424.298859
275.173798	299.076538
285.16037	2133.791504
303.175201	225.536118
317.186829	733.208374
321.182434	226.937057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214156
PEPMASS=299.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carazolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214156
SCANS=2673
41.043434	251.082291
43.058475	572.886047
44.052979	117.440697
56.052238	4167.30127
56.058289	79.479713
57.036076	185.159561
58.067814	1076.609619
72.082718	1533.161377
74.061607	3817.117432
74.069107	69.702911
98.096939	1050.133179
100.112503	508.230865
100.118607	49.308056
116.050835	68.077629
116.107162	6222.975098
116.1222	49.61718
128.062546	142.105499
129.069473	717.239868
139.052872	141.391037
141.071457	33.298691
152.062805	161.401001
154.065308	329.292542
156.080597	1091.098267
166.064545	831.127441
166.076065	79.406845
167.072906	492.227234
167.086807	118.435318
168.080658	875.783997
179.07431	67.18988
180.08075	183.244507
183.070755	232.730103
184.075577	3677.439209
191.072327	92.556595
193.087646	263.305267
194.096619	2713.925781
196.076141	1585.570068
204.080292	139.945236
207.067215	141.143585
210.090652	221.700333
221.086807	147.288086
222.091583	4104.862305
257.125458	81.557129
299.174835	984.561157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214157
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25935 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccccc1)C(CN(C)CC(=O)O)CC2
INCHI=InChI=1S/C21H25NO3/c1-22(14-20(23)24)13-17-9-8-16-12-18(25-2)10-11-19(16)21(17)15-6-4-3-5-7-15/h3-7,10-12,17,21H,8-9,13-14H2,1-2H3,(H,23,24)
INCHIAUX=UEBBYLJZCHTLEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214157
SCANS=2674
39.70937	11.0
47.672939	11.0
57.239944	11.0
58.770889	11.0
77.040253	67.0
91.054794	391.0
105.071068	90.0
105.127426	25.0
105.224068	11.0
119.0858	114.0
121.064941	126.0
139.251495	11.0
144.057251	231.0
166.674805	11.0
173.096283	103.0
207.00174	11.0
215.474716	11.0
304.444122	11.0
315.270172	20.0
320.849792	11.0
327.409821	11.0
343.645966	20.0
403.497009	20.0
501.285339	11.0
533.099182	11.0
544.326721	11.0
563.950562	11.0
658.338013	11.0
673.153442	11.0
709.757874	11.0
747.60614	11.0
785.468872	11.0
853.83667	11.0
902.572083	11.0
925.11438	11.0
941.581726	11.0
958.388794	11.0
960.490417	11.0
1127.917847	11.0
1168.490723	11.0
1220.774536	11.0
1226.730347	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214158
PEPMASS=391.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipazilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1
INCHI=InChI=1S/C24H30N4O/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29)
INCHIAUX=PRHCHMGCDBUACR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214158
SCANS=2675
58.067848	91.30809
86.061455	875.516907
86.097275	375.85965
103.054802	1144.286865
104.049423	538.76416
117.057388	1823.298828
130.064743	2664.632812
179.084183	600.661499
190.073486	31.141712
233.107849	17209.421875
290.129913	2132.966553
318.160187	10912.327148
391.25	708.589111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214159
PEPMASS=503.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2016-03-02: Efatutazone hydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(Cc4c(O)[nH]c(=O)s4)cc2)n3C)cc(C)c1N
INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,32H,12,14,28H2,1-3H3,(H,30,33)
INCHIAUX=MBOKSSYXJPVPOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214159
SCANS=2676
56.052349	35.915272
77.040253	71.925468
91.054955	40.022427
92.049522	39.191925
106.065102	50.94265
120.081039	207.686279
130.053329	205.253174
133.077545	16.358601
136.076035	259.554474
144.067062	221.604935
145.07695	316.545593
158.084961	68.89537
161.071884	181.995728
249.031662	33.999489
250.097137	48.689846
266.120605	26.886089
266.128571	3330.559082
268.144196	78.388474
280.144104	5223.554199
280.162476	50.601704
280.16983	11.120813
280.921173	10.389584
280.955292	45.552586
281.005127	10.304392
281.076416	56.856926
281.130768	35.937157
281.139465	16.872068
281.151764	29502.425781
281.161713	31.202633
281.173096	132.270477
281.370483	14.07866
281.38681	11.219077
282.186768	28.989803
282.366821	11.472619
282.503448	23.807547
282.724243	21.6635
283.165344	67.754967
283.886749	15.31034
368.106781	42.989769
382.088776	22.724733
387.194672	399.636139
432.176208	101.638496
503.174896	1918.850952
504.173706	40.951942
505.175507	54.181965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214160
PEPMASS=565.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CUDC-427 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1
INCHI=InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)
INCHIAUX=HSHPBORBOJIXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214160
SCANS=2677
37.365276	23.204475
58.067581	8130.545898
58.075634	157.521881
70.066986	6001.703613
70.07209	116.834579
95.086433	729.638977
112.112587	2211.422119
112.118095	146.663269
112.125893	11.809531
123.027809	177.8936
140.105957	222.89325
150.037277	112.84668
179.152481	36.000034
197.165207	892.660828
225.15773	50.914543
225.163437	29.565557
244.053665	3793.46875
244.069138	49.785378
245.050964	159.004333
272.049347	78.387215
341.106689	8409.12793
341.122284	138.246033
341.133789	28.633926
341.138397	22.718626
342.129578	36.526352
343.096558	38.952877
343.105164	392.421204
480.203247	171.695999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214161
PEPMASS=403.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE5638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCc1cc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)ccc1
INCHI=InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
INCHIAUX=FTLQSQQQFMZPKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214161
SCANS=2678
55.021023	79.724953
55.056622	218.827774
56.052147	1487.388672
67.057137	72.383904
79.019005	76.388412
81.035973	112.178085
82.066734	143.759964
84.081108	166.126404
91.055244	608.564453
95.013779	150.670486
103.053505	36.022449
105.068947	76.516106
108.04538	77.904671
109.045464	280.870819
115.053833	208.259094
116.063446	246.580765
128.062775	183.516434
131.0858	1086.282593
133.045471	329.82428
142.076263	61.687679
143.073822	66.254379
143.080551	42.528584
143.087723	122.494843
146.055115	89.123909
147.020584	83.485672
151.05394	195.816193
155.086945	136.303253
157.044785	6287.978516
157.08316	43.861603
157.091431	37.963509
157.100037	266.686188
157.822571	23.685532
157.926468	17.746468
169.046707	60.175884
170.054092	477.651917
171.061203	884.54364
172.112579	538.535156
174.128082	151.587296
179.086502	83.176872
191.087799	64.593575
199.054932	1469.443115
200.106018	225.54248
204.093994	66.426033
210.125763	37.687183
213.034882	4233.154297
213.166229	32.585091
217.083527	26.305124
217.13269	79.335632
226.075653	98.041557
227.050156	154.988571
233.077301	203.31134
235.092789	83.060844
238.115967	43.790382
238.123764	78.510033
242.060577	228.792145
246.085983	253.92868
247.091782	1905.882935
249.112274	73.162483
252.091263	31.2339
253.098404	37.655193
257.078949	72.534081
258.084717	65.674469
259.088959	82.010544
260.101227	97.762093
261.107086	304.797852
271.091217	35.342049
273.108154	201.465881
275.087555	660.719177
275.123749	178.399124
283.094177	51.696758
284.100708	173.324265
285.10907	352.407715
287.109161	66.366379
287.123322	190.528122
289.102966	206.464752
297.11087	175.786301
301.095947	117.878426
301.135071	27.440931
303.065155	79.071976
303.081787	6390.738281
303.099945	129.461136
303.11496	119.799858
313.099915	72.069489
315.114624	51.997757
315.137299	27.241123
315.156647	91.420616
316.137146	31.72859
317.133942	25.999598
323.121765	95.830406
330.127258	115.686913
330.165588	175.925201
331.112396	1097.707153
338.154968	100.637054
341.153412	55.210545
358.130127	121.194
358.160889	1213.41687
358.181244	33.048351
375.186798	72.345772
386.154907	1104.603149
386.168121	29.960253
403.17981	82.680832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214162
PEPMASS=461.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=41332-24-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214162
SCANS=2679
115.055008	37.712982
128.061874	347.484406
141.069977	90.930527
151.053879	1051.016602
152.062042	21067.933594
152.075821	181.029373
152.979614	19.751368
153.036224	73.179153
165.069336	18166.828125
165.07959	202.508102
165.085663	92.910576
166.868576	89.579498
167.050735	50.572208
167.064346	62.398521
167.086197	201230.84375
167.101135	4465.726074
167.386337	40.287018
167.461227	370.738617
167.469284	454.976318
167.703476	17.499088
167.836502	57.928703
167.855103	26.606947
167.913284	47.847935
167.974884	51.747723
168.008545	40.645332
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168.200729	62.288837
168.323151	10.928701
168.333481	59.926727
168.339111	23.784437
168.390549	10.464351
168.397614	18.213896
168.419022	43.745899
168.486206	25.998177
168.604462	19.641685
168.698578	24.177334
168.736252	59.03656
168.753525	37.572208
168.802063	35.248634
168.859482	34.641685
169.520584	38.321754
169.653534	38.391232
179.058762	113.819023
181.951416	10.464351
282.651306	10.535649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214163
PEPMASS=439.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Turofexorate isopropyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C1=CN(C(=O)c2cc(F)c(F)cc2)CC(C)(C)c2c1[nH]c1ccccc21
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INCHIAUX=INASOKQDNHHMRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214163
SCANS=2680
113.019066	537.664429
130.064346	83.550484
141.014679	3786.312744
141.024429	435.940002
154.060715	69.970695
181.081879	105.26059
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211.122391	570.231262
239.117599	810.994629
363.09671	343.204559
396.127655	50.945564
397.134186	822.098755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214164
PEPMASS=424.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214164
SCANS=2681
44.053478	62.429962
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56.052135	703.962585
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58.076458	99.547363
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70.066917	1518.564453
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85.991661	26.816912
86.047394	60.90667
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86.073616	74.003128
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100.077019	1102.134033
107.049614	5397.64209
110.097099	88.588028
112.076004	83.129471
112.112022	629.595276
113.107574	39.4118
114.128067	2853.728516
114.142525	19.542303
117.071762	236.165726
118.072304	59.692329
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125.106949	334.154694
126.092407	111.458008
127.087059	1301.137939
127.123108	2852.431641
127.137749	45.744263
140.107224	5559.762207
140.119049	65.254295
140.735947	10.107773
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169.03157	931.190857
169.098145	36.781307
169.133545	15425.533203
169.144913	255.671341
169.151016	53.566391
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170.127365	52.465565
171.600571	13.531047
197.061951	155.759125
228.207153	849.11145
254.221954	102.112335
256.136749	195.573166
308.169708	234.868454
310.183746	503.695892
310.194672	43.606789
312.171997	16.443571
424.263336	6149.224609
424.320953	21.981171
425.247498	70.4618
425.302368	46.092159
426.372925	42.586342
426.769958	21.086092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214165
PEPMASS=446.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214165
SCANS=2682
98.097664	104.913521
169.133469	244.626617
254.222702	123.22229
276.205353	255.272018
446.243896	371.39151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214166
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tramadol N-Oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1
INCHI=InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
INCHIAUX=HBXKSXMNNGHBEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214166
SCANS=2683
39.028122	212.759567
41.042755	575.87616
42.037663	1060.588379
43.02206	703.233276
43.060097	44.242046
44.053516	891.220764
44.061298	79.751976
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50.017994	114.558426
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51.033691	34.654575
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54.725536	60.614071
55.020855	761.09375
55.057034	3072.77124
55.062965	74.992661
56.051949	1271.010254
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58.067654	27092.304688
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58.289131	21.232714
58.542278	30.666618
58.697845	18.995321
59.064571	92.963226
62.062386	1056.339844
64.033165	341.055206
67.056412	1403.014404
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72.082756	499.561005
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77.040154	20440.164062
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78.048256	711.757263
79.055847	3397.613281
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80.051086	310.199005
81.035217	39.739399
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161.057983	150.260773
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169.098511	42.476101
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189.126221	231.611694
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202.025925	28.485807
219.137695	430.432587
234.1465	166.570419
247.152405	79.293953
262.180237	5454.148438
280.182007	64.812874
280.190125	766.967957
281.200897	57.514557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214167
PEPMASS=465.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tozasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
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INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214167
SCANS=2684
39.026974	84.046928
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467.215485	466.057739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214168
PEPMASS=373.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL16053505 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2c(-c3cnc(N4CCOCC4)nc3)nc3c2cncc3)cc1
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INCHIAUX=JFFLQACNEMRJEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214168
SCANS=2685
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374.466278	38.285545
374.553192	40.599964
375.785278	17.603529
375.861389	27.545383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214169
PEPMASS=347.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1
INCHI=InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
INCHIAUX=HGEYJZMMUGWEOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214169
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217.133316	2319.067627
218.141861	43.613823
218.613892	13.560583
347.21106	66.102699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214170
PEPMASS=399.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=755753-89-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
INCHI=InChI=1S/C24H16F2N4/c1-30-14-20-21(15-2-6-18(25)7-3-15)22(16-10-12-27-13-11-16)23(28-24(20)29-30)17-4-8-19(26)9-5-17/h2-14H,1H3
INCHIAUX=VMAKTIDYMSNPOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214170
SCANS=2687
79.043533	129.394012
80.051338	344.362061
93.057823	186.819336
104.050392	573.802856
109.044937	115.48101
115.053444	62.719467
117.057289	95.583031
128.047821	77.005173
133.043655	145.102875
155.05986	83.865822
198.070358	299.198151
199.485855	11.637075
207.060272	103.795227
222.071259	97.682343
235.064728	69.010948
235.078918	98.35968
237.079712	75.180183
248.088226	55.962776
273.08075	44.725941
303.103699	216.274139
304.110779	70.091736
333.106812	66.678917
344.10321	57.039112
355.094666	56.897884
355.10553	70.777367
356.100067	395.400482
371.13559	564.617737
399.072418	60.113121
399.118408	169.661911
399.142151	46723.28125
399.164917	547.925049
399.332886	42.373814
399.720032	25.286402
400.114655	67.71727
400.130005	299.819763
400.279175	19.491108
400.415222	15.644745
401.29895	30.367544
401.952942	24.092941
402.620972	17.149578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214171
PEPMASS=449.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=220051-79-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2CCC(NC(=O)c3ccc(N4CCOCC4)cc3)Cc2c(N2CCN(C)CC2)cc1
INCHI=InChI=1S/C27H36N4O2/c1-20-3-10-26(31-13-11-29(2)12-14-31)25-19-22(6-9-24(20)25)28-27(32)21-4-7-23(8-5-21)30-15-17-33-18-16-30/h3-5,7-8,10,22H,6,9,11-19H2,1-2H3,(H,28,32)
INCHIAUX=IHDRUIHIJWCTIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214171
SCANS=2688
42.037495	335.544373
55.058304	37.212624
56.053253	92.345253
57.03854	79.578171
58.067665	144.706818
65.039772	61.413292
70.03299	136.450897
70.067047	2230.297363
70.077469	33.477001
77.040169	234.371567
79.055557	184.385696
80.050789	62.861549
91.055077	795.413208
92.051033	118.095413
93.070953	196.161102
94.066017	46.041874
97.077713	233.942459
104.052071	143.350677
105.071426	110.827705
106.042236	65.203362
106.065231	323.583771
117.059494	89.331581
117.066887	59.423958
117.071907	41.141361
118.041786	54.864414
118.065773	162.006439
119.074387	230.492828
120.043198	49.317379
132.081726	269.450043
134.097153	274.038635
144.081436	226.688354
158.097046	159.571243
162.09079	581.777771
165.108246	52.482735
170.097748	49.014637
171.105652	51.769867
172.112335	41.341763
184.112991	153.781372
186.124619	95.099838
186.13002	25.887266
189.992905	66.823868
190.00885	37.181938
190.054321	43.125153
190.070831	190.324493
190.086395	40406.390625
190.103226	239.008514
190.121841	56.934631
190.208725	14.461232
190.48761	24.778185
190.496277	18.776033
190.868378	18.147907
191.027451	16.727648
191.200516	21.694881
191.223465	21.010361
191.24118	10.347527
191.297318	16.642281
191.43811	15.631865
192.118668	10.005727
192.614426	12.4309
200.145065	178.983566
228.158478	109.712112
243.185532	651.792603
449.291077	1256.381348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214173
PEPMASS=337.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KF 13218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)c2c(cncc2)C(=CCCCCC(=O)O)c2ccccc21
INCHI=InChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-15(18)14(7-3-2-4-10-19(23)24)17-13-21-12-11-16(17)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)
INCHIAUX=QFZVHDITZGTVJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214173
SCANS=2690
67.056313	70.699791
77.041595	43.062996
78.035004	253.849823
79.056198	132.902069
80.047157	25.642294
91.055511	97.969307
92.049278	73.225075
104.050201	38.022575
106.029022	244.518753
106.065544	168.204514
117.057236	238.369415
119.059891	254.290833
119.071281	56.884949
127.053276	57.337154
130.066437	138.470444
132.080475	81.609604
134.061142	163.96962
143.073105	118.03511
144.080734	225.078751
147.068863	36.266468
157.09024	92.698433
166.063995	74.028603
168.079727	36.896709
169.08432	61.691029
170.058441	46.606163
180.079575	174.671692
192.076584	161.379303
193.088348	370.962616
195.06694	33.790295
195.091034	285.422668
195.101227	50.562592
205.075363	162.837387
206.084885	136.060547
207.067276	46.898804
207.09021	431.388763
207.098694	110.421509
209.106232	95.995041
210.081909	69.769814
212.107346	23.527952
218.084473	101.729233
219.093338	159.927216
220.076233	111.860352
221.070282	347.599426
221.107193	619.761658
221.120087	45.835625
222.090744	70.099037
223.086319	477.820862
231.094727	127.819939
231.102448	69.552254
232.074646	45.027451
232.099304	178.644272
232.106888	67.685936
233.083923	87.000198
233.108688	189.424393
234.07959	1391.753418
234.091354	18.287876
235.120468	86.015282
236.140793	16.049273
237.099823	146.553406
245.107925	62.379948
246.107437	64.831299
246.115448	89.827599
247.083374	292.476105
247.097626	46.692631
247.124359	96.65062
248.0952	755.123962
248.133163	65.71254
248.188904	13.059619
249.101685	3793.825439
250.109573	1168.210815
250.115524	225.699814
251.080383	120.834671
257.100372	57.274811
257.107819	159.367737
258.116974	92.19474
260.096008	150.453461
260.106537	94.585342
261.104797	167.670181
263.081512	126.618095
263.117096	294.348297
273.098663	74.230141
273.137756	332.257019
275.11795	963.720215
283.117645	28.536861
286.108551	27.067608
289.133545	50.082703
291.149567	893.722656
301.134186	404.07431
302.134705	46.049137
309.160004	694.547546
319.133728	83.520576
319.144592	2079.070068
337.154968	15883.856445
337.177124	241.939453
339.338837	10.644995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214174
PEPMASS=403.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clascoterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3
INCHIAUX=GPNHMOZDMYNCPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214174
SCANS=2691
43.021774	197.490189
55.019871	141.173553
55.057289	53.922626
57.036259	143.468033
67.056	278.345459
69.072311	206.194336
77.040176	117.071259
79.05555	602.275879
81.070702	539.230408
81.088287	53.271214
83.050537	612.812439
91.055367	396.579224
93.070282	301.500885
95.04892	57.860691
95.086319	121.51664
97.065514	3274.263428
97.070778	125.996429
97.07869	57.511875
105.070999	499.596527
107.051003	128.237152
107.085625	166.481018
109.064987	3105.193115
109.100197	55.094559
110.007179	18.036572
115.055908	51.419491
117.069756	251.061539
119.086311	198.129486
121.039986	46.000004
121.064774	163.301834
121.101051	87.229599
123.080818	630.200745
123.086533	29.030085
128.060791	78.560066
129.069168	207.722397
131.085419	287.070679
133.100845	141.165619
135.079391	67.519325
137.095825	46.116161
141.071381	35.266529
143.08577	320.248566
145.101181	379.297791
147.116928	76.064384
149.096924	186.591995
153.092163	49.085476
154.078476	42.729931
155.087036	71.651794
157.101135	356.513763
159.117035	242.91217
161.097	264.229309
161.132736	143.192261
163.110443	92.822891
167.085632	81.693336
169.09967	209.155731
169.105591	20.570221
171.11795	257.902527
173.095703	164.799118
173.13269	139.751312
175.111038	119.025848
175.148026	77.717056
180.094116	34.369263
181.099213	66.286911
183.116928	122.41758
185.132309	292.226898
186.099319	51.182373
187.111816	171.239975
195.116959	113.393517
197.132584	101.385468
199.149124	80.060173
202.127899	28.165396
203.143112	86.089119
209.134918	62.960964
211.147629	129.43483
213.128922	51.01342
215.141647	153.992325
223.152039	23.088556
225.129822	21.000175
225.16423	73.417458
229.160507	68.079216
233.152786	77.156853
237.163315	73.191154
249.164139	48.900799
251.142242	54.393074
251.177979	74.973259
252.182541	96.572067
253.154724	44.501415
265.19986	45.284576
268.18222	23.63229
269.189941	233.255539
271.203918	129.365128
281.192749	37.396446
283.20517	43.122143
289.218231	42.335274
293.196899	23.743176
299.202087	144.304535
311.201233	229.28241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214175
PEPMASS=398.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrrole-derivative1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1
INCHI=InChI=1S/C23H21NO4/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)
INCHIAUX=CNBLGGYQBCKUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214175
SCANS=2692
76.345695	11.0
103.996819	11.0
135.979401	11.0
139.577881	11.0
152.067825	85.0
184.270248	11.0
229.120529	21.0
242.676086	11.0
384.777405	11.0
416.804993	11.0
453.196869	11.0
455.889069	11.0
603.792969	11.0
702.96228	11.0
833.309692	11.0
1066.637573	12.0
1176.902466	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214176
PEPMASS=376.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrrole-derivative1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1
INCHI=InChI=1S/C23H21NO4/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)
INCHIAUX=CNBLGGYQBCKUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214176
SCANS=2693
25.10882	28.759224
65.041206	411.831818
89.040428	66.31353
91.055115	12175.37793
91.068146	146.512741
103.05439	179.065704
105.036407	78.441277
105.069427	418.355194
109.065117	672.616516
115.054878	17174.339844
115.066742	157.616409
117.070206	5495.887695
118.987213	69.65802
119.049644	20684.191406
119.061195	1542.294678
119.502968	11.486341
119.748283	24.635929
120.022995	28.009912
131.049606	137.467529
133.06488	1134.395386
140.947891	59.867371
143.060669	1437.515381
143.070694	39.702099
145.064774	8862.84375
186.090851	222.958557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214177
PEPMASS=391.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72238-05-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(O)c1)[nH]3
INCHI=InChI=1S/C24H30N4O/c1-5-28(6-2)13-7-11-25-24-22-16(4)21-19-14-17(29)8-9-20(19)27-23(21)15(3)18(22)10-12-26-24/h8-10,12,14,27,29H,5-7,11,13H2,1-4H3,(H,25,26)
INCHIAUX=CPRASSMXAHKLHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214177
SCANS=2694
43.021465	68.422554
95.084755	55.892879
333.205658	113.952225
391.245667	166.438538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214178
PEPMASS=509.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibipinabant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214178
SCANS=2695
38.087585	12.0
63.535053	11.0
69.045998	268.0
80.833931	11.0
109.065422	110.0
128.051086	96.0
135.445145	11.0
141.0905	91.0
167.039978	11.0
168.309036	129.0
237.797714	11.0
252.975983	83.0
296.091858	23.0
307.03656	11.0
316.431366	11.0
339.80191	11.0
369.28595	11.0
369.732758	11.0
403.314056	77.0
415.113678	11.0
426.25943	11.0
460.703857	11.0
509.052582	133.0
509.288818	40.0
511.062561	36.0
530.636169	11.0
552.536194	11.0
567.013123	11.0
631.788818	11.0
645.856995	11.0
664.655762	11.0
675.469971	11.0
741.041687	11.0
1036.871948	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214179
PEPMASS=487.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibipinabant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214179
SCANS=2696
29.478453	182.0
42.038334	118.0
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103.054184	2884.0
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117.057999	1130.841431
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152.013901	1228.504883
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157.072296	110.0
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165.022049	254.468765
165.07074	140.0
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174.9608	6851.038574
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175.112686	166.0
175.95636	126.390305
175.967697	332.0
176.958679	2208.18042
178.030289	126.0
179.035614	370.0
192.079834	172.0
193.088135	7639.111328
193.109756	213.568176
194.078888	116.0
201.047852	649.0
208.051575	120.0
213.05159	109.0
213.689377	93.0
219.740005	110.0
222.115326	144.0
226.04274	106.0
227.049469	617.26416
228.0569	14653.0
228.074112	105.788918
228.081711	101.211082
229.042084	128.0
230.054108	2220.408936
232.995224	93.0
240.057907	409.0
242.055023	93.0
254.409409	85.0
255.06868	545.900024
256.075623	5013.081055
257.028961	93.0
257.08374	30720.0
257.104126	102.0
257.692932	86.0
258.075073	1563.326294
258.099579	224.498917
259.067871	101.0
259.081116	4651.0
259.10791	100.0
280.061646	89.0
281.069916	1476.091064
296.095428	2007.413818
487.069885	850.151672
489.088562	155.739441
489.317322	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214180
PEPMASS=443.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H28CX8CF0Z [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
INCHI=InChI=1S/C26H34O4S/c27-25(28)18-19-31-24(20-26(29)30)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-17,24H,1-4,6,9,12,15,18-20H2,(H,27,28)(H,29,30)
INCHIAUX=QTZPRMCKSZATQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214180
SCANS=2697
38.967735	47.072948
46.066772	26.119062
132.986069	30.141642
135.044327	40.398396
177.087357	47.063786
183.063034	145.271011
197.072632	37.897346
237.109177	55.517517
385.201172	24.854284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214181
PEPMASS=424.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214181
SCANS=2698
42.033737	84.4683
44.049755	355.634857
55.017784	116.584351
55.053883	765.155884
56.049522	1398.547974
58.065128	3240.557129
58.071217	83.387932
68.048233	59.839958
70.065063	1920.881226
70.077568	70.784607
71.060745	62.094803
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72.08625	85.08049
73.076691	46.165134
77.039223	91.823318
84.044319	99.193489
84.080803	927.331238
84.089096	58.825253
85.075813	9097.192383
85.084785	202.267075
85.087624	58.5947
85.093002	39.626503
86.05983	2047.389771
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91.055138	29.584459
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97.076096	138.46936
98.059769	867.766235
98.096252	1636.90979
98.10511	55.566021
99.055939	72.095924
99.091599	197.18428
100.075752	1286.311401
100.08226	21.634605
100.113121	42.733135
103.054268	51.393997
105.069504	37.240074
107.049149	5245.772461
107.06176	97.788139
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110.095901	118.263771
112.11235	601.471802
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123.078575	46.465546
125.108116	272.71579
126.091911	65.10051
127.08728	1156.932373
127.123062	3372.204834
127.136909	22.543299
135.078888	96.146194
140.107101	4797.12207
140.118591	58.001194
140.124146	78.107956
141.102554	223.606232
142.88002	11.316953
168.138184	62.910065
169.031448	560.033997
169.133545	15210.03125
169.142792	96.609818
169.14949	105.675163
169.165833	24.777279
169.42366	19.115393
169.434937	17.353786
169.700745	16.788601
170.047836	42.0508
170.128403	46.681561
170.275162	10.454605
171.584854	13.986403
197.06189	248.998001
198.162476	49.733601
208.180908	18.873245
228.20723	1259.651123
228.22644	18.608351
256.137085	192.021225
268.132507	43.524609
308.167755	230.222626
310.183716	388.637665
396.23877	18.205822
424.262146	6063.824219
424.304352	17.321722
426.252594	10.951112
426.257324	273.787964
426.2771	71.539284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214182
PEPMASS=391.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72238-05-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(O)c1)[nH]3
INCHI=InChI=1S/C24H30N4O/c1-5-28(6-2)13-7-11-25-24-22-16(4)21-19-14-17(29)8-9-20(19)27-23(21)15(3)18(22)10-12-26-24/h8-10,12,14,27,29H,5-7,11,13H2,1-4H3,(H,25,26)
INCHIAUX=CPRASSMXAHKLHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214182
SCANS=2699
54.033607	117.0
58.06403	381.0
86.095787	1244.0
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260.096405	209.122452
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261.083832	100.0
261.100586	483.614166
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263.031403	12.0
263.118011	104.0
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266.053375	21.0
273.713776	57.0
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277.12381	1028.848511
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288.149048	114.0
289.156586	199.0
290.128082	1566.596436
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317.860687	121.0
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318.159668	28669.498047
318.180176	115.0
318.221985	38.0
318.423737	62.0
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319.06308	31.0
319.281921	42.0
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319.461578	11.0
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320.197479	62.0
320.419525	25.0
320.571381	35.0
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320.731689	23.0
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321.080566	47.0
338.280731	11.0
391.246155	152.0
413.467041	35.0
418.737213	11.0
701.690002	11.0
979.325256	11.0
999.67981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214183
PEPMASS=570.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8848 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCN(CCCN3CCOCC3)Cc3cccc(CC(=O)OC)c3)c2n1
INCHI=InChI=1S/C29H43N7O5/c1-3-4-16-41-28-32-26(30)25-27(33-28)36(29(38)31-25)13-7-12-35(11-6-10-34-14-17-40-18-15-34)21-23-9-5-8-22(19-23)20-24(37)39-2/h5,8-9,19H,3-4,6-7,10-18,20-21H2,1-2H3,(H,31,38)(H2,30,32,33)
INCHIAUX=FEFIBEHSXLKJGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214183
SCANS=2700
56.049332	183.204575
70.064362	229.408203
72.079857	53.063049
96.080734	179.156143
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100.075752	12077.357422
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103.056107	98.296898
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264.145416	4379.785645
295.115662	80.578613
455.24057	534.151733
483.271454	1125.988037
570.339905	2015.297119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214184
PEPMASS=377.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REMIFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
INCHI=InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
INCHIAUX=ZTVQQQVZCWLTDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214184
SCANS=2701
25.841021	61.294178
41.038952	205.240097
42.033943	2437.766357
43.017735	158.13208
45.033321	503.755066
53.038605	14701.116211
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72.04493	136.630402
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81.033318	27659.574219
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91.054283	86.246338
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100.075798	226.073624
104.048943	165.505753
105.069443	66.151237
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108.08255	266.608002
109.051651	62.808575
110.060394	326.476654
111.596298	16.701042
113.059914	64324.164062
113.072128	504.119568
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120.081596	111.35643
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130.065384	524.789307
130.071686	82.427353
132.080948	1522.21106
135.067841	25.911867
136.075455	2540.175781
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142.086639	1093.910034
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150.090454	217.758774
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153.071472	68.476624
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156.103912	286.393616
157.088989	47.606552
158.096146	2645.372314
164.07103	31.276541
168.102097	1213.641479
186.091309	116.2435
186.115326	96.751442
187.124191	695.453186
190.086349	117.721588
196.096924	1586.051147
198.112656	567.323914
202.123199	3388.76123
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215.115891	77.179176
216.140289	124.067894
228.123077	16124.933594
228.967117	52.466404
229.977844	29.445011
230.121094	46.347012
243.149445	537.237488
247.145111	524.039551
261.15979	10588.099609
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262.188049	38.48576
274.142487	525.109802
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285.160126	2962.600342
303.17276	705.548584
317.185547	1406.304321
321.179688	395.164612
345.180664	107.660362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214185
PEPMASS=299.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carazolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3
INCHIAUX=BQXQGZPYHWWCEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214185
SCANS=2702
36.733917	24.109306
39.023281	161.513885
41.039429	162.481018
43.019527	64.105522
43.05431	296.719635
44.048813	109.045319
56.049538	3995.444092
56.057423	102.331802
57.029747	25.602251
57.034145	78.096764
58.06522	995.404663
72.080597	1252.303101
74.060013	3494.435059
84.08107	141.527603
98.096794	952.975403
100.112534	387.028931
102.938736	13.577784
116.050896	67.824532
116.107147	5953.969727
117.104805	54.324581
128.062332	114.933876
129.070358	666.388611
129.078079	63.347855
130.065353	85.926674
139.054474	307.246002
154.065918	304.037231
156.080719	653.326904
165.069	28.112364
166.065079	887.972107
167.089767	81.665131
176.061707	57.78558
180.0802	210.815765
182.061996	51.857826
183.06723	222.252472
184.076248	2840.040039
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192.079269	141.925934
193.088257	421.380707
194.09642	2343.865723
194.104828	31.489292
194.11412	63.38509
196.074982	1035.89209
204.082123	118.683052
207.069458	24.428471
210.092209	179.495544
222.091202	2983.669922
236.1409	23.222464
257.128693	97.303368
264.138916	29.81122
299.175842	566.450012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214186
PEPMASS=465.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tozasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GCIKSSRWRFVXBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214186
SCANS=2703
42.033764	214.473495
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382.143036	184.273346
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399.206848	43.818554
408.159821	5484.330566
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434.176025	931.13147
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465.265289	16.931171
467.214294	632.774353
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214187
PEPMASS=373.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL16053505 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JFFLQACNEMRJEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214187
SCANS=2704
91.053841	524.918762
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374.305481	23.106857
375.046967	15.766109
375.24469	21.533838
376.263245	22.076696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214188
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25935 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccccc1)C(CN(C)CC(=O)O)CC2
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INCHIAUX=UEBBYLJZCHTLEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214188
SCANS=2705
24.020004	11.0
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610.070679	11.0
633.505188	11.0
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1131.401367	137.0
1166.767578	11.0
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1229.058228	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214189
PEPMASS=449.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=220051-79-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2CCC(NC(=O)c3ccc(N4CCOCC4)cc3)Cc2c(N2CCN(C)CC2)cc1
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INCHIAUX=IHDRUIHIJWCTIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214189
SCANS=2706
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449.292419	1084.983276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214190
PEPMASS=565.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CUDC-427 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nc(-c2ncco2)s1)C1CCCCC1
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INCHIAUX=HSHPBORBOJIXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214190
SCANS=2707
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480.206573	146.035233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214191
PEPMASS=403.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE5638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCc1cc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)ccc1
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INCHIAUX=FTLQSQQQFMZPKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214191
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386.15506	1870.037964
403.17984	107.30941
403.210632	15.013753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214192
PEPMASS=439.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Turofexorate isopropyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=INASOKQDNHHMRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214192
SCANS=2709
141.014648	5383.981934
141.025803	505.142792
169.076477	258.894073
182.0979	564.38623
194.094055	155.653625
211.123108	622.085022
223.082657	117.707458
239.118118	1549.911743
363.093781	142.427979
379.123352	1137.812012
381.104187	116.410545
397.136292	1312.362183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214193
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tramadol N-Oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1
INCHI=InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
INCHIAUX=HBXKSXMNNGHBEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214193
SCANS=2710
31.141533	58.895691
39.023346	250.001053
41.038963	451.293243
42.034294	1139.127563
43.017982	845.348572
44.049976	453.054871
44.058197	140.37883
46.064312	401.398254
51.022934	489.219879
51.029037	21.36418
53.038933	132.956299
55.017761	336.262207
55.054146	1373.339111
55.059837	69.23465
56.049492	468.800751
57.033062	378.942108
58.057648	67.995728
58.065018	19925.726562
58.074287	215.508942
62.059845	718.464661
63.023045	262.691589
65.038734	803.324036
67.054314	1185.997681
68.049385	314.954529
69.033615	57.905251
69.069847	534.548889
70.064888	1031.392822
72.080063	577.312744
74.060707	193.69783
77.038528	13678.418945
77.046371	162.676056
77.052666	49.639439
78.046829	378.846924
79.053963	1636.244507
80.049698	85.553215
81.057297	178.684265
81.069572	639.99054
81.075554	71.443886
82.065155	1340.709595
82.974243	29.52018
83.086006	451.847656
84.080627	2508.262451
91.045074	86.259117
91.05394	6900.39502
91.065842	72.845634
92.025574	4630.779297
92.036804	150.704071
93.06913	765.710144
93.082169	18.053835
93.46698	26.28455
94.041039	848.202393
94.064651	824.354187
94.075691	54.879269
97.066299	64.682503
97.089951	94.617966
102.591423	49.30368
103.05481	214.784546
105.045113	483.563232
105.070427	757.396973
107.049088	11544.085938
107.085777	53.534103
108.080833	304.561218
109.065094	1422.852661
110.096504	2246.374023
111.105354	59.301506
112.111046	22.590176
115.054512	728.501404
118.042305	58.792679
118.075218	54.996925
119.048805	125.664955
119.060051	58.791611
121.064957	11275.472656
121.078064	71.030098
125.059822	1752.686035
126.130379	200.33815
127.053978	298.440247
128.060913	715.764038
129.070023	899.777954
131.049561	504.382263
132.058105	356.741577
133.101517	41.578373
135.044144	16273.538086
135.052094	42.785374
135.055481	641.060669
135.061646	60.964367
135.080948	1022.790771
135.97644	17.836048
137.060791	222.961487
142.076401	151.237762
143.052628	118.350166
144.057098	1674.865479
144.065353	98.811577
145.072861	26.481358
147.080292	1075.908447
148.088654	57.560593
151.076599	19.755703
157.063431	193.507614
158.0728	862.307068
158.081161	65.224602
159.080673	4004.616455
160.052353	76.449303
163.074753	110.233307
163.111801	55.911812
171.081436	119.245155
171.120148	25.248178
172.087006	237.90976
173.09639	638.61145
175.11087	24.044954
186.102783	140.490753
189.129196	144.30304
191.105774	138.445953
199.109039	105.404091
201.127594	2898.933105
201.145096	25.06905
219.134171	129.765533
234.148895	122.426682
247.154892	38.822968
262.179626	2458.413574
262.187408	35.67627
280.189209	223.643616
940.838562	58.813843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214194
PEPMASS=481.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIP2 kinase inhibitor 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)S(=O)(=O)c1c(OCCO)cc2ncnc(Nc3cc4c(cc3)scn4)c2c1
INCHI=InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
INCHIAUX=UHDOJINBFLDQJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214194
SCANS=2711
31.620155	11.0
97.066742	134.0
106.641327	96.0
123.29052	11.0
133.48204	11.0
134.019699	11.0
140.070251	113.0
145.098038	104.0
151.041397	86.0
151.110901	73.0
196.997894	96.0
199.173004	11.0
205.083405	83.0
221.263123	11.0
249.101608	88.0
295.149506	84.0
317.043549	143.0
321.136841	88.0
344.059479	11.0
359.172699	11.0
365.198486	11.0
393.187073	85.0
395.167145	12.0
407.240753	105.0
417.157471	11.0
425.025787	63.0
425.038635	222.0
425.07959	67.0
486.437897	11.0
503.235443	11.0
533.324585	11.0
576.953308	11.0
698.830627	11.0
766.056274	11.0
780.873291	11.0
795.742676	11.0
814.871765	11.0
952.653687	12.0
1015.573608	12.0
1050.036255	20.0
1101.004639	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214195
PEPMASS=347.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)[nH]cc2CCCCN1CC=C(c2ccccc2)CC1
INCHI=InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
INCHIAUX=HGEYJZMMUGWEOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214195
SCANS=2712
42.033764	462.927307
44.049709	544.153198
56.048935	333.012848
70.06488	26571.730469
70.074387	256.084747
70.56752	23.023987
70.685234	16.975479
71.063499	119.541809
77.037872	174.316483
79.053329	59.527874
80.049324	123.882393
84.080544	2836.380615
84.084831	72.913254
91.053574	447.282257
105.069832	175.329865
106.064713	311.655396
107.050186	327.048828
115.054329	453.852844
117.057076	350.054291
117.068855	354.889862
119.04805	84.354546
120.08004	439.81604
122.062378	48.353344
129.069794	131.13501
130.065964	618.390808
131.085602	522.11731
133.052322	306.298584
134.060242	1894.634766
141.069489	545.298035
143.073029	195.990524
144.04541	107.88485
144.056549	241.48555
145.050735	82.246712
146.059967	3181.351318
148.075745	2684.235352
148.092178	93.785286
153.056488	130.78392
154.066391	289.37442
156.0784	405.683136
158.059021	607.483032
158.072632	281.519257
158.097351	791.182617
159.081238	531.534119
160.075378	5406.147949
161.085037	40.618984
162.091644	468.375122
168.082413	113.251373
169.077133	115.961273
169.088638	251.183289
170.059845	829.703369
170.068329	160.804413
171.067459	2186.026367
171.105225	223.065979
172.076431	116.256378
173.703751	32.963577
174.091568	788.922302
183.10585	91.241737
184.075882	447.120819
184.083786	108.716316
186.074722	54.851849
186.091248	17746.40625
186.103928	346.477112
188.10675	2709.04541
200.107025	6157.109375
217.133041	2565.189941
347.211578	113.260902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214196
PEPMASS=399.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=755753-89-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc2c(-c3ccc(F)cc3)c(-c3ccncc3)c(-c3ccc(F)cc3)nc2n1
INCHI=InChI=1S/C24H16F2N4/c1-30-14-20-21(15-2-6-18(25)7-3-15)22(16-10-12-27-13-11-16)23(28-24(20)29-30)17-4-8-19(26)9-5-17/h2-14H,1H3
INCHIAUX=VMAKTIDYMSNPOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214196
SCANS=2713
51.023083	102.11293
78.033676	127.467606
79.04142	198.360382
80.04924	305.511749
93.058197	180.977707
104.04911	776.704102
109.045441	140.180389
117.05748	175.251221
122.040672	367.373932
127.055786	86.942245
128.050186	79.555931
130.067368	159.68605
133.04509	112.472137
174.068939	129.488174
183.058762	136.689194
185.062698	117.676758
198.070938	655.144409
208.057053	141.19194
210.073868	104.282936
211.078247	54.495907
211.08609	39.172451
222.07016	122.373955
223.075363	67.24041
235.06488	186.841766
235.076904	259.352722
250.103455	102.203911
260.073364	98.38559
273.082031	27.016788
275.098999	143.677612
276.096497	69.529747
303.1026	305.640594
328.093475	110.765358
332.101166	228.195908
333.105194	70.8451
355.110657	62.673424
356.098328	785.32074
369.119873	61.03146
370.110199	79.561775
371.118713	78.447174
371.136871	277.414551
382.109375	110.046753
382.121735	72.742813
397.128082	102.480194
398.128906	126.138817
399.079132	96.803978
399.112915	210.487152
399.141907	57402.792969
399.165833	752.459106
399.549072	25.979902
399.739349	48.584362
400.507233	55.324177
400.663727	27.508768
400.879059	11.824414
401.09317	34.770714
401.451416	23.085272
401.499847	14.506368
401.550995	38.879513
401.78299	25.570383
401.803131	19.887014
402.102112	14.18755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214197
PEPMASS=391.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipazilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNC(=O)Cn1ncc(-c2ccccc2)c1-c1ccccc1
INCHI=InChI=1S/C24H30N4O/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29)
INCHIAUX=PRHCHMGCDBUACR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214197
SCANS=2714
58.028481	631.21814
58.064999	324.392975
70.063629	73.179138
72.082169	179.644363
74.096092	154.999252
77.038208	324.264679
82.064911	67.534096
86.059471	1299.397339
86.096237	1692.352661
86.103477	15.689558
89.037209	84.680511
91.054016	1339.204712
93.0588	95.800926
103.054047	2304.681396
104.049171	1047.455688
112.112564	275.154755
114.12822	562.299622
115.052505	169.657715
116.049713	1709.828003
117.057228	3957.357422
128.049393	263.390259
130.065323	5966.085449
130.081482	79.17749
131.061005	186.137665
131.158066	64.363533
155.059662	330.752563
168.068848	180.109024
178.075424	107.616844
179.083923	1362.760742
189.069092	56.846985
192.080063	51.887711
193.086197	121.962982
202.263153	20.754347
205.088501	179.848114
206.096146	1899.373901
216.079941	564.695557
220.107193	36.079723
221.107727	89.538521
232.099014	255.102737
233.107376	30763.646484
233.126953	127.05661
233.559113	12.877696
233.619125	26.966293
234.122253	29.630562
234.221634	13.09551
260.119537	120.836685
261.103302	595.228088
261.114288	67.082825
261.125153	15.342445
263.118164	361.068787
273.137238	68.2117
290.117859	41.196239
290.129303	3194.498291
290.137848	126.244011
318.15976	15912.327148
318.174469	43.608753
318.19397	24.277338
319.147919	189.014038
319.551392	17.001949
319.710205	16.568529
320.381744	13.145779
391.24884	1240.386963
392.238861	80.244316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214198
PEPMASS=337.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KF 13218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)c2c(cncc2)C(=CCCCCC(=O)O)c2ccccc21
INCHI=InChI=1S/C20H20N2O3/c1-22-18-9-6-5-8-15(18)14(7-3-2-4-10-19(23)24)17-13-21-12-11-16(17)20(22)25/h5-9,11-13H,2-4,10H2,1H3,(H,23,24)
INCHIAUX=QFZVHDITZGTVJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214198
SCANS=2715
32.652935	11.0
63.150318	11.0
106.064705	103.0
123.11618	93.0
156.089905	145.0
163.973099	11.0
169.219284	11.0
206.083267	105.0
209.104248	33.0
226.101944	11.0
232.102036	91.0
234.080261	73.0
239.119659	100.0
242.113831	20.0
247.087906	134.0
250.12146	78.0
282.065521	11.0
291.148132	59.0
292.124451	20.0
319.141632	32.0
330.206512	11.0
337.15509	417.0
433.35083	11.0
437.677307	11.0
457.412537	11.0
647.848145	11.0
702.255859	11.0
770.967712	11.0
793.35199	11.0
1065.811035	11.0
1072.345337	11.0
1113.296021	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214199
PEPMASS=503.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2016-03-02: Efatutazone hydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Oc2cc3c(cc2)nc(COc2ccc(Cc4c(O)[nH]c(=O)s4)cc2)n3C)cc(C)c1N
INCHI=InChI=1S/C27H26N4O4S/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23/h4-11,13,32H,12,14,28H2,1-3H3,(H,30,33)
INCHIAUX=MBOKSSYXJPVPOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214199
SCANS=2716
77.038345	26.314547
91.054131	106.271088
92.0485	31.096354
93.07074	91.657669
106.066322	111.12442
120.081055	176.335617
121.089127	86.144341
130.050064	67.714539
133.075104	104.957512
136.076477	203.948914
137.083481	447.757568
144.068726	261.881958
147.089386	62.997486
158.084351	182.064514
161.072769	106.889763
240.123764	73.298653
251.109375	74.35218
252.125015	28.95587
266.128876	4430.84082
280.144257	6704.000977
280.159027	48.434689
281.021545	22.668427
281.137421	167.258362
281.152039	42950.128906
281.172119	333.549927
282.079407	20.573059
282.449005	20.664938
282.861755	21.569826
282.965729	10.075283
283.153351	40.033978
283.182922	52.843056
382.086212	131.793762
386.184631	35.675877
387.195251	639.397339
432.171844	59.829906
503.17395	2471.329346
503.29184	19.157486
505.165253	74.865685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214200
PEPMASS=403.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clascoterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3
INCHIAUX=GPNHMOZDMYNCPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214200
SCANS=2717
43.018856	236.853683
55.01722	67.563004
55.054348	176.593674
57.033691	291.649384
67.054276	140.015259
69.032974	45.298779
69.069084	157.34256
77.038963	147.52243
79.053917	385.380188
81.032265	99.405418
81.069817	720.280396
83.048897	460.577881
83.055061	55.836311
91.054527	202.95491
93.069839	364.968842
95.048935	68.488632
95.084702	91.95739
97.064514	2564.148682
105.069946	445.64679
107.08535	217.330048
109.064674	2617.31543
115.055	91.481453
117.068481	132.798386
119.086021	232.952682
121.064339	156.129303
123.08036	652.338257
123.084167	24.651896
129.070877	253.908157
131.086044	360.53006
135.07933	46.305538
141.069687	130.482208
143.083496	190.855133
145.100876	299.843719
147.079788	207.577576
147.117966	115.98291
157.101212	197.478455
159.117844	66.348282
161.131638	130.738129
167.085648	85.331284
169.101425	97.767632
171.116974	76.750427
173.098984	48.512005
173.132172	257.590332
175.148026	106.292984
183.114243	84.698715
185.132004	103.930374
187.10939	72.854584
187.148422	27.858942
189.126999	99.677567
189.164185	31.819338
195.115387	95.524643
197.13353	85.021271
199.108566	68.581146
201.129761	25.494331
204.146576	101.701744
223.146942	29.989271
225.164703	114.826347
227.178177	40.321815
229.159531	39.725761
235.141586	31.511091
237.16333	31.17823
251.179657	112.466827
253.192215	90.988235
269.180695	43.14777
269.189087	173.062378
270.197235	261.674591
283.2052	94.604637
293.188812	90.497589
299.197998	37.034706
299.203156	47.902222
300.203003	98.36306
311.202209	126.598763
329.20932	87.047173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214201
PEPMASS=376.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrrole-derivative1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2cccn2CC=Cc2cc(OCC(=O)O)ccc2)cc1
INCHI=InChI=1S/C23H21NO4/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)
INCHIAUX=CNBLGGYQBCKUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214201
SCANS=2718
55.054279	54.398407
65.038246	481.706879
89.038269	262.517242
91.054184	19598.873047
91.972404	29.572744
103.053825	349.983673
103.063881	44.99889
105.069176	331.473816
109.065102	1088.893188
115.039055	56.948715
115.045753	157.3862
115.05452	29944.949219
115.068123	239.759369
115.365189	10.182659
116.253067	52.118382
116.360092	32.905865
117.070145	9894.49707
117.077583	186.848068
117.083961	137.073151
119.03878	136.728745
119.049446	33423.0625
119.061317	1618.112793
119.707878	20.41687
119.722488	33.094891
119.9048	77.961304
120.023415	23.772902
132.056778	870.185913
133.065063	2499.743164
143.061157	2859.5
145.065247	13640.018555
173.062454	111.361244
186.092163	312.49469
376.15213	167.243073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214202
PEPMASS=461.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=41332-24-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C32H32N2O/c35-31(25-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-21-23-34(24-22-33)32(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,32H,21-25H2
INCHIAUX=VCPMZDWBEWTGNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214202
SCANS=2719
115.054863	149.83905
128.061844	214.241791
151.054031	1331.121826
152.050232	113.758926
152.062225	19003.289062
152.076416	477.706573
152.747147	21.72418
153.074524	77.770027
165.070343	16016.981445
165.085175	218.988892
166.860794	18.298746
167.004608	79.701256
167.067505	197.176117
167.086075	187277.25
167.101288	3653.688721
167.299301	21.81612
167.450104	37.55164
167.550598	34.229969
167.73645	58.045849
167.764114	75.804779
167.779953	44.390926
168.065323	31.528717
168.26741	51.344837
168.467834	38.436775
168.628906	34.678089
168.844025	30.218388
175.162842	12.344836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214203
PEPMASS=509.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibipinabant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214203
SCANS=2720
45.034012	98.0
69.032539	100.0
69.044495	400.0
71.050156	129.0
73.723923	11.0
103.327927	11.0
109.101219	98.0
119.048058	88.0
123.081337	89.0
144.068802	85.0
159.090698	70.0
176.162003	11.0
217.156555	103.0
252.983643	66.0
254.976028	115.0
296.097351	77.0
383.675079	11.0
399.876801	11.0
510.903015	30.0
793.617493	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214204
PEPMASS=487.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibipinabant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)
INCHIAUX=AXJQVVLKUYCICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214204
SCANS=2721
69.044456	4751.56543
69.053795	174.039444
75.022888	415.063629
91.053925	17243.039062
93.033455	490.854767
93.069153	340.633942
103.054832	1422.961304
110.999496	11054.197266
111.012436	99.266304
112.996826	1275.761597
116.052917	174.722183
117.057419	1152.030151
118.065353	7760.780273
119.072571	359.335602
120.080971	6092.325195
125.015968	317.312622
128.049744	897.367615
129.010117	2012.77356
131.010269	285.328217
138.010803	1160.547852
139.006104	5963.368652
139.017654	386.204681
139.026169	96.163483
141.002106	725.583008
142.023178	86.351234
143.059906	225.039444
144.068909	1718.679199
152.013519	1155.425659
152.026215	363.599976
159.092178	2159.658203
165.021393	328.662445
166.079605	289.022766
174.961304	5603.017578
176.958679	697.435608
179.038666	411.169281
193.088486	5642.316406
201.044571	641.630615
222.117126	125.390671
227.05069	319.14917
227.060104	99.595078
228.057098	13769.768555
228.078903	60.849865
228.212097	20.348495
230.07135	126.186844
240.05835	559.925781
255.066299	587.715576
256.076538	5074.840332
257.084229	25908.830078
258.073364	813.031128
281.071381	1621.423706
296.094818	1459.96875
298.089752	323.377197
312.115082	143.7052
456.023254	147.572052
489.073944	269.602264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214205
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMETAZIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c(CN2CCNCC2)cc1
INCHI=InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3
INCHIAUX=UHWVSEOVJBQKBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214205
SCANS=2722
51.021683	96.041245
53.0359	31.951679
65.038124	1316.728271
65.046059	72.270226
67.053131	182.624023
77.038536	1138.1875
79.054108	408.834259
81.070503	69.094467
89.039833	40.75346
91.054405	4553.70459
91.063599	105.339859
93.032845	141.930313
93.070946	162.388901
95.048996	110.878159
105.033615	579.368469
105.070587	54.508018
106.041855	930.629089
108.057442	703.191223
119.049988	181.024612
121.029045	1382.765259
121.065231	313.007294
123.044853	386.604492
123.081482	459.520782
131.050262	48.222519
133.027222	99.171242
135.044693	2285.754395
135.055878	69.40451
136.052582	4240.470703
136.063004	50.955109
138.067764	158.516357
149.025955	60.350628
149.060135	131.114365
151.039459	1575.754883
151.07634	80.522728
152.048248	85.824165
153.090881	240.025665
165.055527	768.054504
166.063171	10073.196289
181.086777	5672.305176
182.093918	128.026672
201.047424	68.645065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214206
PEPMASS=393.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL113139 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214206
SCANS=2723
59.047733	139.0
79.055107	117.0
86.336105	11.0
103.055527	138.0
105.070496	3100.777588
106.079659	116.0
106.742302	12.0
118.066055	150.0
120.004768	57.0
129.071838	110.0
156.082245	400.0
170.060181	56.0
172.077408	80.0
175.098526	101.0
184.074814	398.0
196.075363	75.0
197.088318	67.0
198.075134	88.0
199.086594	162.0
201.063766	112.0
202.087204	426.0
211.109879	101.0
213.113632	87.0
214.088303	215.0
216.294052	65.0
217.096313	59.0
230.1082	58.0
230.115829	267.0
238.119888	95.0
245.136215	107.0
254.117188	129.0
256.709106	23.0
258.107605	87.0
258.13031	66.0
267.18396	95.0
272.128021	102.0
286.12326	211.0
288.12561	237.42308
303.151093	2253.0
303.170685	30.0
303.263672	25.0
304.057373	15.0
305.461182	48.0
321.1586	1838.846924
322.175659	88.0
358.199463	67.0
393.219116	1058.738525
393.235687	95.429207
394.249298	103.0
533.058411	44.0
682.084595	11.0
1064.306641	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214207
PEPMASS=356.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214207
SCANS=2724
42.031872	26.34864
43.017246	53.228466
51.021194	49.405769
55.053398	173.523178
56.049469	56.038162
59.048313	143.688507
65.039505	52.114349
67.040596	54.891148
78.03289	115.51297
79.041893	210.649811
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80.049667	1498.131104
83.048904	48.345154
84.053627	37.15218
91.056534	98.420433
93.057343	1588.826172
94.042252	60.4356
94.05262	296.532135
101.060112	89.752319
104.04995	86.377579
105.045601	34.349586
106.052551	332.737732
106.064842	276.955139
107.051025	130.006622
107.060715	6333.248047
107.069756	61.897148
107.07415	123.34111
108.046326	94.804672
108.056732	240.89595
116.049553	72.913361
117.057907	65.339561
118.066071	70.720497
119.062057	39.711147
120.044113	455.473145
120.068085	128.352997
121.039307	13.251619
121.051979	938.484924
121.076355	2896.409424
121.087395	52.182652
122.072647	32.996502
123.092628	113.130066
132.043991	42.114063
133.049911	33.815128
133.077728	409.684845
134.060043	808.410828
135.068436	975.194519
135.092636	530.210327
146.06131	86.907303
146.09697	55.374241
147.092941	72.70015
148.076569	713.181274
148.096573	36.291454
149.072525	69.695862
149.107254	378.804932
162.092072	92.382439
162.104218	57.648651
220.095093	82.126724
248.131088	41.270397
254.122055	82.696777
254.13092	69.399803
255.129654	124.911697
255.137375	1230.40564
338.186584	711.846375
356.06839	10.702945
356.197906	19266.611328
356.219421	215.911011
356.254944	35.63126
357.722565	22.531288
358.749603	16.450924
359.094025	11.561913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214208
PEPMASS=358.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chf 1255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2
INCHI=InChI=1S/C21H27NO4/c1-13(20(24)14-4-8-17(23)9-5-14)22-16-7-10-18-15(12-16)6-11-19(25-2)21(18)26-3/h4-6,8-9,11,13,16,20,22-24H,7,10,12H2,1-3H3
INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214208
SCANS=2725
43.015705	118.803703
55.053226	182.958344
56.048584	74.396011
57.032494	186.538681
75.044304	97.101883
77.0382	132.129227
77.047806	31.516285
79.05471	162.201004
91.054611	1104.091919
103.054581	205.589615
105.070084	1751.726196
107.04985	1023.009827
115.054352	559.628235
115.061249	110.186043
118.041595	60.087875
118.075531	102.383667
119.04985	271.343262
121.065033	1231.997314
128.062515	210.799088
129.070709	847.693359
130.082306	101.005325
131.051392	80.538132
131.087158	513.07196
133.06514	885.193665
134.035187	201.960663
134.044571	27.936165
135.080994	295.618805
137.060928	401.118988
144.057114	825.779053
145.065231	2807.359863
145.073395	53.281895
147.080597	851.024597
148.051346	115.097824
149.060074	425.311707
150.09079	749.15686
151.076355	438.726715
158.072845	313.982758
159.080704	1565.210815
160.076309	61.12162
160.088913	7589.219727
161.060043	1107.294189
161.097412	126.001305
174.070831	112.30941
175.101974	90.43718
176.083755	2135.032471
189.089157	85.291374
191.10704	14514.669922
191.115479	93.788963
191.125259	97.035347
191.917755	32.467434
191.968552	27.377516
192.038574	50.837994
192.116791	143.17775
192.89856	12.074167
193.245575	14.398063
206.110916	13.756059
206.118073	341.010437
340.191925	280.110748
340.198059	27.868944
358.203796	33.687679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214209
PEPMASS=362.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136310-66-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
INCHI=InChI=1S/C18H19NO3S2/c1-19-12-6-7-13(19)11-14(10-12)22-17(20)18(21,15-4-2-8-23-15)16-5-3-9-24-16/h2-9,12-14,21H,10-11H2,1H3
INCHIAUX=WUOOUIFCFAXEKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214209
SCANS=2726
23.56513	93.0
28.348911	79.0
29.79812	128.0
29.870197	134.0
37.053032	117.0
38.04929	117.0
39.007721	55.0
39.021458	93.0
41.024723	509.0
41.038784	135.0
41.547512	103.0
42.031872	511.0
44.047642	704.0
44.979031	81.0
45.733273	151.0
50.22438	103.0
50.639328	128.0
53.0378	117.0
55.016552	114.0
55.053719	871.0
55.971325	92.0
56.048767	7339.053711
56.05949	112.0
56.575771	58.0
57.056755	610.0
57.574898	134.0
58.028675	159.0
60.044884	208.0
63.323826	74.0
65.037788	626.039062
67.042747	133.0
67.054321	342.0
68.048294	404.0
69.454811	120.0
70.066124	133.0
71.073029	260.0
77.038612	1062.0
79.054047	2081.0
79.063484	228.0
80.049866	488.149353
81.034996	72.0
81.057083	974.0
81.069885	4088.0
81.083076	105.0
82.993958	260.0
83.085678	532.400024
84.323822	97.0
86.991142	111.0
87.439972	107.0
91.031754	128.0
91.048241	152.0
91.054459	23174.480469
91.062813	274.277771
92.06205	251.0
92.58329	118.0
93.056908	94.0
93.069595	946.0
93.076607	111.0
93.216064	118.0
94.065056	2383.0
94.074791	114.0
95.08596	210.0
96.00248	73.0
96.081078	830.0
97.011551	114.0
98.060104	69.0
98.097435	118.0
102.031288	127.0
104.060852	80.0
105.070595	456.837402
106.065308	996.0
107.072975	2829.0
107.083069	165.0
108.095001	118.0
109.011375	104.0
109.065315	1887.814331
110.983086	80.0
110.990372	11856.0
112.885681	135.0
112.987221	325.0
115.053635	111.0
119.891243	142.0
120.080498	856.0
121.934288	112.0
122.045311	93.0
122.097023	24233.0
122.104904	258.746338
122.118195	118.0
122.99102	95.0
123.025856	105.0
123.99984	69.0
134.018112	62.0
135.02182	71.0
135.029114	91.0
140.107391	9091.594727
140.120651	103.0
141.117065	121.0
151.975327	62.0
159.080963	93.0
167.000961	197.0
176.982864	418.0
179.000519	749.032288
190.984634	95.0
194.118561	108.0
194.994446	5750.0
196.001755	219.309875
196.990891	174.0
204.005219	70.0
204.975464	67.0
208.026215	238.0
209.006577	92.0
222.989624	3875.698486
223.009277	119.0
224.98143	195.0
266.663055	91.0
357.590363	114.0
361.50061	58.0
361.86499	74.0
362.087311	5119.834961
362.110291	189.0
364.064117	71.765625
1138.948486	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214210
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abeorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC
INCHI=InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3
INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214210
SCANS=2727
43.062588	11.0
71.086082	127.0
77.039032	126.0
95.089027	111.0
105.017929	105.0
115.053635	107.0
119.002083	83.0
128.062103	111.0
130.191238	11.0
141.285019	11.0
149.096436	58.0
152.056656	131.0
152.062469	122.0
176.502075	11.0
177.067993	87.0
195.078186	64.0
204.099442	102.0
205.06366	109.0
205.069672	94.0
216.335632	11.0
219.119629	227.0
223.076294	573.0
235.451767	11.0
246.32782	112.0
247.111496	219.747543
247.120926	87.252464
247.123657	87.0
253.253189	102.0
447.905457	11.0
459.614838	11.0
460.773865	11.0
615.943298	11.0
640.092834	11.0
731.735046	11.0
776.65564	11.0
1023.412231	11.0
1087.54895	11.0
1108.949463	11.0
1225.160278	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214211
PEPMASS=389.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fipexide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214211
SCANS=2728
51.022369	323.022308
77.038528	4336.75293
77.046135	189.269012
79.054169	3582.611084
79.062897	70.77346
83.060074	18.043938
95.047646	221.887527
105.033394	1781.967529
105.042427	239.091843
105.045029	68.868568
107.049294	214.934097
135.02684	14.054673
135.033752	37.73333
135.044342	60100.035156
135.055954	316.87854
135.059479	156.371613
135.381577	38.775547
135.388885	45.682735
135.683517	29.248819
135.732101	14.187983
135.759216	32.065308
135.88092	13.996065
135.920288	22.545259
136.067215	35.130646
137.077225	16.247341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214212
PEPMASS=391.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214212
SCANS=2729
42.032318	142.728806
44.047581	51.007153
56.048672	445.067078
65.038841	241.637054
68.049133	17.189104
70.064964	191.408783
80.048653	57.369091
81.047318	53.033718
82.064972	58.228626
84.080505	1521.995361
92.049545	1046.724487
96.081352	47.701965
106.064781	179.423126
116.048035	71.514275
118.066803	497.658966
119.032188	38.57222
119.060684	26237.294922
119.073517	372.019684
119.08091	16.059303
119.627296	21.219896
120.06057	81.521103
131.072647	173.833374
133.042587	50.375355
133.076019	3441.042725
133.083679	81.480385
134.058121	60.438084
135.05632	159.437637
145.024796	142.934723
161.071381	39870.523438
161.079712	35.451317
161.0858	330.74765
161.439011	16.620998
161.446991	16.634941
161.950195	20.952728
162.099731	21.341877
162.192001	17.881699
162.216782	31.904745
162.272232	20.308115
166.045212	72.907837
168.058914	58.900703
172.03624	567.5849
186.051041	76.800743
188.067459	924.015076
200.068481	960.26178
200.083252	49.160019
204.113815	657.112854
204.123383	52.052418
210.097168	247.524857
214.084106	43.278641
217.079132	30.18325
227.076996	38.741539
228.084274	228.582535
231.109863	318.884338
237.11882	183.87738
255.110703	238.890656
257.126373	1611.404419
371.168243	1251.357178
371.198212	38.781548
391.17453	9042.329102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214213
PEPMASS=426.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carfenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214213
SCANS=2730
57.032719	93.0
70.06514	934.0
70.070068	86.0
70.653709	69.0
71.850891	39.0
72.045403	91.0
82.064713	58.0
87.068794	136.0
97.076988	245.0
98.061661	94.0
98.083755	411.0
98.095879	378.0
100.076195	669.624451
101.040573	12.0
113.109398	57.0
113.221336	11.0
120.046066	12.0
128.094086	94.0
141.13945	142.0
143.117508	817.0
171.149597	826.0
171.16124	231.0
172.332977	42.0
206.101288	119.0
239.07692	246.0
268.078186	273.551178
269.094818	93.0
282.094086	118.0
296.113037	93.0
370.194275	129.0
426.224701	204.0
537.797424	11.0
641.746887	11.0
885.999207	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214214
PEPMASS=417.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MMP INHIBITOR V [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCOCC(CC(C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1
INCHI=InChI=1S/C22H28N2O6/c1-3-28-15-29-14-18(13-16(2)21(25)24-27)23-22(26)17-9-11-20(12-10-17)30-19-7-5-4-6-8-19/h4-12,16,18,27H,3,13-15H2,1-2H3,(H,23,26)(H,24,25)
INCHIAUX=HDWWQELUBWGQGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214214
SCANS=2731
115.055054	86.076279
141.070358	978.45636
197.059402	2244.26123
197.070679	113.517128
197.082901	46.122566
308.128265	210.170547
326.137299	59.893009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214215
PEPMASS=380.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crobenetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1
INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3
INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214215
SCANS=2732
41.036629	252.905319
42.032516	349.355377
43.01685	133.753296
43.05228	82.58802
44.047943	1086.222656
55.053181	109.32058
56.048515	239.859528
57.069016	328.078033
58.064514	1170.614868
59.049629	48.190311
63.021694	45.53064
65.038429	602.127075
65.802361	20.472282
67.054871	57.977695
69.068909	447.667999
70.064644	2247.803711
70.073463	40.320259
71.083649	34.634094
72.080284	1320.543579
72.086189	54.079102
82.0653	61.003117
83.085487	52.788456
84.080719	443.779388
86.060143	290.700684
86.077751	30.905661
86.09639	3108.560547
86.102081	99.476799
91.030991	25.426462
91.040985	69.775375
91.054268	28070.177734
91.065384	208.836655
91.069954	28.111902
91.606133	19.590483
91.872398	10.190662
91.887154	16.184641
91.984299	10.787006
93.069695	71.189926
96.080978	81.43792
98.097145	92.536217
100.07724	73.178917
102.091591	233.470978
105.070137	173.416275
107.04882	378.844971
109.101578	83.928917
112.112335	70.724236
117.069893	109.485931
117.073944	27.807653
121.065964	125.820412
129.069275	197.358978
131.049149	197.32489
131.085236	400.597778
131.094925	31.812683
133.064377	594.929749
141.071579	232.961136
143.085526	49.632999
144.056259	259.973236
144.093521	105.441086
145.064743	718.24939
145.072571	110.629776
145.101135	477.008362
147.080505	1108.122681
147.087387	35.741486
147.314438	14.524878
155.086533	61.407822
158.071838	500.232086
159.080856	3341.367676
159.116425	290.006775
160.079132	22.033234
161.096527	208.346817
166.123947	98.506187
169.07515	234.996811
169.101562	302.065613
172.088135	1538.127075
172.096237	77.717522
178.12442	353.781769
185.096588	108.459846
186.104248	97.495407
187.111847	3174.531494
187.12439	78.534851
187.130859	39.453568
189.127426	353.648956
192.137711	80.691803
198.105515	27.650305
199.11409	42.948711
201.128342	27.533567
215.140762	268.414978
215.147186	57.914349
216.139313	54.641895
244.169907	6593.259766
249.123703	47.44688
272.189667	104.567253
272.200714	8736.510742
272.211914	118.074478
272.219971	54.121586
273.219055	64.68557
273.692566	16.626062
288.19577	2715.210938
288.216766	50.12833
289.877594	26.467026
323.217316	14.666587
379.959351	19.058008
380.147888	29.863066
380.258514	19276.130859
380.282501	90.694717
380.505005	17.149265
381.29129	47.413906
381.42453	28.624498
381.588501	19.341433
382.795807	21.70488
383.588135	13.177935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214216
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214216
SCANS=2733
55.01709	166.156906
55.053486	278.858551
67.053719	189.22258
69.035545	103.368248
69.070518	183.137848
77.038994	121.868828
79.054199	576.720154
81.072083	83.37072
83.04924	220.499237
91.054344	329.386017
93.069847	756.811218
95.049011	123.42627
95.084969	141.444351
97.064812	1426.81958
105.069069	1005.973572
107.050697	130.746109
107.085083	368.929504
109.065186	99.373894
109.099937	108.694252
115.054703	79.126137
117.070877	191.876541
119.085876	679.62561
121.066399	115.698982
121.100883	37.574013
123.081284	496.120911
129.068695	272.849182
131.085587	434.860931
133.101349	235.046875
135.081207	31.050451
143.086823	112.047844
145.101166	382.208832
147.116638	211.352661
149.095322	330.710693
157.101089	123.311676
159.116379	260.680054
161.095413	86.859177
161.12912	72.385124
165.091156	88.737358
169.101654	146.060028
173.094604	92.469231
173.132278	62.462929
175.111755	33.422279
179.107681	82.064423
185.132462	81.19458
189.127548	82.430389
199.147232	74.433716
205.121902	133.302124
219.138016	109.686333
227.142975	65.167946
259.173492	53.342686
267.171997	40.486431
277.159637	105.756073
319.205566	78.035637
337.212524	146.302094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214217
PEPMASS=499.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1235403-62-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1
INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214217
SCANS=2734
72.997078	621.985962
100.009079	4291.321777
100.017105	172.584656
101.016937	361.511536
102.004913	92.489761
259.023407	177.947418
266.069458	40.376106
272.027649	107.705521
274.025696	115.301796
284.015594	38.862434
291.969788	62.257992
300.034027	763.051208
301.041534	6175.540039
301.058868	151.027573
302.031921	185.309784
308.00769	51.826385
335.002441	56.650856
336.010712	2771.195068
336.026825	177.323334
338.005768	987.507446
338.026672	689.593323
338.060638	41.917027
349.008698	55.310707
375.024567	99.125137
383.977112	69.253487
384.981567	141.72908
434.003662	86.785408
438.00943	38.03109
499.982025	681.837219
501.982666	369.662567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214218
PEPMASS=370.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MAO-B-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(F)(F)F)onc1-c1ccc(C(=O)N2CCC(C#N)CC2)s1
INCHI=InChI=1S/C16H14F3N3O2S/c1-9-13(21-24-14(9)16(17,18)19)11-2-3-12(25-11)15(23)22-6-4-10(8-20)5-7-22/h2-3,10H,4-7H2,1H3
INCHIAUX=ZVHVXPKTOZCJJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214218
SCANS=2735
29.839588	30.822771
39.022053	184.089981
41.037312	100.358986
42.031868	257.065979
53.037991	402.878784
56.011993	1369.656006
56.048904	113.713661
65.037811	155.9767
67.053986	2605.696289
68.978867	121.496422
77.03788	182.831009
81.986923	373.43576
82.994743	1176.71875
83.992828	56.766434
92.048538	126.312187
94.065674	1494.532593
95.048714	112.945885
95.061455	83.894943
95.991592	88.94458
107.989571	151.327927
108.001938	106.506073
109.07618	598.880249
110.040321	49.86795
110.060555	330.651062
120.045166	139.623154
134.006088	307.976624
135.983612	170.611877
137.071381	3349.669189
163.997849	126.880013
164.011459	36.293316
184.000107	176.409286
188.032745	1036.536377
210.001221	344.920502
230.997803	45.2332
232.004593	1049.58374
259.998535	13106.641602
260.015625	47.539703
261.992981	193.583954
370.083649	1927.246094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214219
PEPMASS=340.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O
INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3
INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214219
SCANS=2736
42.032436	179.815994
55.053299	432.138245
56.048901	516.934509
57.044025	60.385685
63.021408	141.496933
64.025909	75.822815
65.03759	112.975655
66.045204	72.211006
67.053955	550.791504
67.058868	124.963112
68.012878	320.93515
68.049141	334.245697
69.057182	482.057434
70.028732	76.562996
80.048874	163.610168
81.044708	180.55191
81.054878	65.817207
82.028526	489.986816
82.065491	1167.396484
83.080086	69.396706
84.080925	3213.862549
84.095123	56.720318
87.055611	57.117718
89.038567	5486.63916
90.034012	129.341431
94.050423	114.217087
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97.039398	129.192108
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106.063484	78.931976
107.072029	113.512833
108.081955	227.883743
109.039253	112.540611
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112.063309	88.927986
115.055023	67.917755
116.039284	63.349594
116.049805	43108.265625
116.063347	373.90274
118.065041	56.042679
121.040199	285.325867
121.053123	63.82233
121.078056	146.42128
122.061584	65.631226
122.083786	63.530483
123.056969	300.715454
123.093811	79.280281
125.035812	260.655334
125.107628	70.615479
126.102867	82.980774
131.058197	86.730576
131.074432	78.937912
133.05307	156.662735
133.075943	277.824463
134.060959	360.447021
137.036453	83.246437
139.052063	99.421562
140.057632	315.143677
142.065247	196.533813
145.076691	148.913696
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148.088333	67.750137
149.072754	269.853607
150.066559	57.425922
151.087189	1108.563721
152.04425	102.986885
152.081833	95.102333
154.062027	370.078918
154.075333	113.480873
156.076813	445.72113
158.062103	121.061127
163.082352	74.233971
164.057892	188.006088
165.054703	126.903999
165.065323	92.338326
167.070786	94.612579
168.073914	134.734467
168.083633	159.400787
169.08284	125.314774
170.070419	70.132912
177.067291	221.059128
178.06131	239.501572
178.09996	126.480301
179.083786	90.604759
180.076859	156.427597
181.085526	239.832703
182.093689	318.625275
183.054703	110.427834
192.078384	482.425751
194.092911	1413.612427
195.090317	84.497917
197.107376	204.417633
198.119354	58.111
199.083145	82.385475
199.123337	505.973633
206.092529	883.831848
207.100525	2187.039795
212.081131	123.007729
215.083923	61.80294
220.1082	182.939178
223.122513	302.094666
224.082489	366.321808
224.119263	69.515266
226.099167	76.723351
236.118805	64.865479
238.098068	78.934769
238.135208	126.111633
240.148209	91.567863
250.104813	57.255291
257.104492	77.132637
266.129333	2965.277588
267.126404	107.131012
269.103363	229.945709
283.155823	374.203461
295.123138	149.505478
323.150421	5005.779785
323.165497	87.627472
340.17746	1097.785767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214220
PEPMASS=388.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214220
SCANS=2737
31.549831	38.417683
39.020657	104.030258
41.035767	79.896523
42.032063	1743.344971
42.036514	83.284233
43.052856	39.036758
44.047607	251.137589
54.03297	1138.923584
54.040024	68.811531
55.017002	195.365997
55.053215	644.046265
56.011745	111.464996
56.048935	1261.908081
57.045105	60.538498
58.064152	538.044922
58.071728	53.386978
65.038361	168.317795
67.040955	107.18782
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68.013489	194.930939
68.049446	245.403625
69.044373	1412.836914
69.049561	74.128464
70.040413	71.892097
70.064934	13665.90918
70.074272	137.599396
70.081223	65.449203
71.061279	138.169312
72.043678	70.106018
72.080887	549.388489
77.037361	288.702515
80.048462	162.073395
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82.029015	1917.130371
82.064941	8903.391602
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83.06028	129.994064
83.073708	340.912018
84.022659	42.632626
84.044426	1774.159912
84.05114	116.095596
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85.075256	76.016541
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190.099167	66.559929
190.110672	11497.801758
193.134628	840.594421
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196.068771	29.21916
196.108475	12599.844727
196.125504	109.543823
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203.116959	479.643066
205.134491	12176.172852
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217.133392	285.712433
219.149384	4710.312988
219.158951	280.673523
223.126556	45.459854
229.134781	47.263195
231.15033	351.344818
232.14447	102.845818
233.165466	10382.986328
234.338303	25.514996
234.681213	23.680191
235.166122	76.352936
236.140137	51.554237
239.14978	627.043945
240.158691	46.979599
247.168839	2352.786865
276.174347	86.838768
331.212921	51.354305
386.214874	113.02668
388.235168	5110.333008
389.264893	83.195419
390.303589	22.869892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214221
PEPMASS=410.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214221
SCANS=2738
55.422729	11.0
73.028595	123.0
276.140442	65.0
402.591339	11.0
410.218781	319.111816
413.613495	28.0
1038.782837	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214222
PEPMASS=322.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1
INCHI=InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)
INCHIAUX=XEZLBMHDUXSICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214222
SCANS=2739
43.052517	40.059021
55.054089	742.896484
56.048866	926.969543
58.064487	2091.30957
69.069061	364.519226
70.064796	1949.979736
84.080986	2868.14624
98.096657	14408.692383
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98.109276	57.204468
98.114555	110.671692
110.095825	101.947617
112.112442	3748.041016
322.166931	1303.861938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214223
PEPMASS=381.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214223
SCANS=2740
42.032085	169.802734
44.049103	196.066437
56.048798	270.085632
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67.053665	64.895889
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77.038536	2462.73877
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93.033821	803.625366
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103.054398	1398.113037
105.045296	112.981506
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117.070114	2304.352783
117.07901	86.906845
119.053253	234.074661
121.028763	595.837708
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129.070709	1520.817993
130.06601	1534.638306
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150.037613	85.947945
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158.096741	5780.040039
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178.076828	132.606171
179.012802	46.832878
179.086487	959.627136
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181.102081	110.419861
184.04274	219.984924
186.10231	328.903534
189.063202	91.338356
193.101898	137.211639
194.028336	116.431511
195.075989	79.520546
197.099091	111.531509
198.054169	97.026024
205.103287	581.552734
206.096725	114.078079
207.080383	788.920227
211.054108	234.965744
213.070877	128.550003
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218.071793	226.05275
221.095947	376.620544
222.12709	210.174652
224.084061	330.091278
228.112442	85.918495
233.097839	374.082184
239.085373	6710.81543
240.115707	137.449997
241.081955	201.104111
250.097122	416.787659
250.123138	565.691101
252.102203	397.57486
254.15506	60.739727
257.098053	105.82534
263.10614	88.018494
265.123169	285.999298
267.127777	628.933594
280.132599	176.219177
282.149017	683.101562
346.11026	149.76506
363.137787	2351.512695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214224
PEPMASS=304.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pseudococaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214224
SCANS=2741
39.020996	79.469818
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42.032372	863.832153
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44.048214	752.805542
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53.037609	1005.597107
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57.056332	1136.55481
58.02792	157.55806
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59.012283	1314.357666
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65.038231	5122.583984
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66.045815	317.37146
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67.054184	1948.612671
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68.049431	4321.778809
68.0625	36.437229
69.045761	100.254517
69.070908	116.032372
70.064972	1468.508057
70.074501	59.807606
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77.030029	56.952816
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77.053932	22.280252
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123.080536	418.995331
125.059944	1538.730103
128.072769	62.709774
130.066971	98.658722
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132.081451	713.801025
133.063965	176.616409
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135.068298	1248.798462
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138.054016	97.176117
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150.091736	7407.17041
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182.103699	68.097115
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184.365524	19.781893
272.128998	688.648254
304.15509	3642.576172
305.211456	49.306667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214225
PEPMASS=404.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1
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INCHIAUX=LTDOHCZUKCZDEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214225
SCANS=2742
53.038033	116.513184
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204.063553	38.115177
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323.089539	121.507111
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347.064911	413.044067
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348.07547	44.829411
357.084259	56.061893
361.082642	10.294268
369.086761	31.599339
387.097839	39.192707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214227
PEPMASS=401.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-(2-(4-Carbamoylpiperidin-1-yl)pyridin-3-yl)-2-morpholinooxazole-4-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(c2c(NC(=O)c3coc(N4CCOCC4)n3)cccn2)CC1
INCHI=InChI=1S/C19H24N6O4/c20-16(26)13-3-6-24(7-4-13)17-14(2-1-5-21-17)22-18(27)15-12-29-19(23-15)25-8-10-28-11-9-25/h1-2,5,12-13H,3-4,6-11H2,(H2,20,26)(H,22,27)
INCHIAUX=YAINOXAKUDEPBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214227
SCANS=2744
41.03677	59.385551
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384.20401	47.002018
386.165009	26.099108
386.866821	18.758787
401.193817	2296.534424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214228
PEPMASS=456.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C24H26ClN3O4/c25-18-7-4-6-17(14-18)23-26-21-9-8-19(15-20(21)24(31)28(23)16-22(29)30)32-13-5-12-27-10-2-1-3-11-27/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,29,30)
INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214228
SCANS=2745
42.031719	134.799057
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371.079742	1659.039551
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398.165466	472.76947
412.18042	1730.893677
454.156097	189.713455
455.956573	14.592412
456.169861	19424.839844
456.19104	232.569016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214229
PEPMASS=397.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacrinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1
INCHI=InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3
INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214229
SCANS=2746
42.032047	118.495987
44.047436	523.070007
57.032978	139.333115
65.038857	101.231918
77.038361	1160.262451
77.045906	125.256332
79.054062	3610.905518
88.076813	52.584396
90.046356	240.627106
91.054352	1631.661499
92.026482	54.412624
92.055496	64.227486
93.069267	213.367737
94.040939	357.062714
102.046753	38.300465
103.054604	2758.331543
104.056755	66.858017
105.032791	49.015045
105.03923	57.317513
105.06144	101.52697
105.070297	8084.57959
105.082512	28.412489
105.08876	50.959736
106.079659	76.914421
107.049675	2157.385986
107.055382	35.03899
107.08622	138.230713
109.065971	29.570969
110.07328	18.762566
118.04142	2000.675415
118.058212	68.468582
118.074783	39.538429
120.057274	1791.495239
121.065155	3686.921631
121.075142	134.25174
122.066879	143.153656
123.045166	124.621613
124.052315	108.777763
131.049591	376.065155
133.065094	4480.433594
133.072876	73.162743
133.077515	39.549946
133.939331	91.102509
134.072784	4972.433105
134.095764	34.339497
135.044662	3699.639404
135.05899	125.351059
135.093643	36.832127
137.09613	278.568573
138.067368	98.839516
149.06044	679.1922
150.068192	15839.076172
150.079193	143.810181
150.489365	14.505797
151.920273	23.067978
153.086746	141.287857
153.092651	254.326736
164.085907	72.533333
165.081757	45.337822
165.091446	30716.521484
165.107254	229.401276
165.116058	24.587366
166.450912	14.005435
166.750259	24.460983
172.07782	69.830132
194.117218	112.203751
238.14151	56.443676
245.129272	179.49144
397.210968	109.552086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214230
PEPMASS=316.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Penequinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COC1CN2CCC1CC2)(c1ccccc1)C1CCCC1
INCHI=InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2
INCHIAUX=GTKRIWMDLNOSLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214230
SCANS=2747
37.005238	49.131107
39.022488	90.397942
41.038021	107.208412
42.031944	251.544006
44.048012	567.082336
53.037315	161.132645
55.053497	1029.910522
55.065556	32.43734
56.04895	1273.40625
57.031605	38.0919
58.063969	71.336304
60.043686	93.921906
65.038475	111.644333
67.041641	165.552155
67.054214	317.965027
68.049194	1259.601807
69.057022	1678.240967
69.069626	500.257538
70.029785	137.793259
70.059547	21.77035
71.050156	35.26503
72.045433	58.475613
77.038155	177.062332
79.054108	670.198853
80.049469	135.314346
81.060104	106.844543
81.069611	1612.040039
81.088081	74.259354
82.065216	3849.468018
82.073296	65.808723
83.048981	31.809256
83.072868	1035.943604
83.086433	65.118378
84.091026	26.31864
86.060921	84.308266
91.046745	65.301865
91.054245	1681.942749
93.070114	362.671204
95.073509	223.533966
96.080673	354.572479
97.065163	89.123642
98.069237	22.198416
98.096802	4098.115234
98.106865	54.482792
98.635849	16.117912
99.092941	38.566746
99.10482	101.726273
100.07502	128.423218
100.110268	33.744587
103.054207	312.876373
105.037453	34.997375
105.07061	90.2174
107.04921	37.715794
108.080925	67.272797
110.096703	3100.124756
110.102715	51.337681
111.07946	85.724312
112.075241	54.374649
112.082787	18.107412
117.069969	108.765297
118.076195	67.364319
121.066353	80.047493
126.092239	425.501678
127.09938	1429.573853
127.106483	67.918533
128.061279	97.212944
128.09639	39.437599
128.107483	5710.334473
128.114975	15.59691
128.127869	21.982075
129.070602	485.682831
141.071533	54.755852
143.085938	118.057076
158.118774	52.39719
171.114548	53.101631
171.119843	95.723022
188.144409	71.663086
316.132599	16.03256
316.154297	44.26556
316.199768	53.811943
316.21048	29.633844
316.227356	30233.078125
316.24176	30.28466
316.247894	282.470367
316.59848	15.928901
317.127106	13.788239
317.210236	28.219534
317.241943	35.096863
317.582947	17.863455
318.759583	13.095156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214231
PEPMASS=429.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214231
SCANS=2748
58.02858	350.017792
68.0495	66.013901
70.064819	2390.04834
88.075592	2327.137695
114.054985	884.665222
127.035378	1019.763733
133.050766	137.113693
160.061035	117.013916
167.066925	406.475891
188.058487	172.455048
228.086655	94.474777
287.107941	144.314636
314.12146	574.879944
316.132965	110.977158
342.11615	4133.486328
342.184937	54.312485
429.1875	1078.630127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214232
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levopropoxyphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214232
SCANS=2749
42.032375	543.37915
43.045364	49.041412
45.267689	13.993641
56.048706	208.049072
57.031532	30.129595
57.055939	45.992546
57.914196	25.572229
58.008003	38.173962
58.025612	55.137314
58.029869	18.193552
58.04171	57.497402
58.04715	70.846657
58.064529	60375.648438
58.073689	941.214111
58.148266	18.940357
58.286022	132.307114
58.290932	60.033379
58.403206	11.751448
58.466503	23.186323
58.515293	10.536862
58.537487	16.086445
58.559414	13.871463
58.566971	14.885081
58.659019	11.189991
58.666931	15.067445
58.678879	26.620575
58.712681	14.119958
58.722637	17.116606
58.768826	16.833355
59.061581	366.047791
59.601208	14.028974
65.038277	77.642982
71.074478	52.899601
72.079559	43.186295
79.053062	51.071503
91.054344	4006.810547
103.055183	371.90097
105.069389	858.203003
115.053513	128.955688
117.069305	168.315979
127.053802	206.149185
128.062485	1537.689697
128.066971	41.251438
141.071259	38.041054
143.086227	1254.25
153.070114	27.873188
155.059845	74.926208
156.065506	24.063999
165.071182	43.515892
166.079117	87.200752
181.103256	84.083717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214233
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TT-301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1
INCHI=InChI=1S/C23H21N7/c1-2-5-19(6-3-1)21-17-20(18-7-11-24-12-8-18)22(28-27-21)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2
INCHIAUX=ZPJGUEPHFXPAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214233
SCANS=2750
34.016048	134.0
42.032887	127.0
53.037796	93.0
53.484856	21.0
66.033173	98.0
68.04702	115.0
77.038513	1116.0
77.04454	129.0
78.033218	119.0
79.029465	715.0
80.049675	781.240479
81.044167	371.0
84.475327	94.0
91.052734	104.0
94.064133	96.0
95.050735	127.0
95.059929	230.0
96.056229	624.0
96.983704	11.0
97.039948	230.0
100.454132	22.0
102.036041	95.0
103.055527	99.0
104.049911	280.0
105.058167	124.0
105.071053	136.0
105.633659	88.0
107.075211	125.0
109.587715	11.0
115.053635	62.0
116.048035	119.0
117.058609	312.0
117.065407	64.0
118.053093	86.0
119.060341	239.0
120.055618	611.0
122.071495	3943.0
122.079308	161.0
125.453934	38.0
127.240509	12.0
129.045074	163.0
129.725723	15.0
130.066544	178.0
131.078018	130.0
132.068863	72.0
133.062286	221.0
135.0784	133.0
141.059219	122.0
143.060654	622.082581
143.07724	24.0
144.082199	115.0
145.075531	340.0
146.071518	710.946533
148.086426	1218.0
148.095139	149.0
149.081085	98.0
156.056549	374.0
157.051086	104.0
157.074707	75.0
158.071289	208.0
159.067093	69.0
163.095566	156.0
166.06749	113.0
169.501495	43.0
170.082703	107.0
172.086517	393.0
175.017487	58.0
179.058975	121.0
184.08728	123.0
196.086365	69.0
196.092957	128.0
197.087982	253.0
198.103867	71.0
206.078751	105.0
207.555923	11.0
214.114456	88.0
222.103989	415.817078
231.09082	88.0
233.095917	118.0
235.104858	60.0
238.107758	52.0
246.106018	112.0
252.371658	27.0
258.102539	100.0
260.106262	191.0
273.113983	133.0
275.006287	89.0
275.129211	9233.0
275.152161	48.0
275.368439	33.0
275.483124	70.0
276.623474	13.0
277.004974	32.0
277.26123	28.0
277.635315	59.0
289.146515	85.0
293.147583	56.0
301.142242	80.0
302.140594	86.0
311.114319	61.0
317.14743	1281.053223
317.180023	99.0
317.389832	138.0
318.058929	24.0
318.156982	87.0
318.165375	31.0
354.150513	98.0
365.149933	95.0
379.165558	31.0
396.19397	2181.0
396.220123	142.0
649.040527	11.0
697.428589	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214235
PEPMASS=384.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214235
SCANS=2752
35.996437	134.0
41.03677	128.0
45.031719	82.0
55.017014	249.0
55.052673	46.0
69.032654	111.0
69.070503	96.0
73.028351	565.0
83.078018	87.0
91.054634	248.0
98.059868	743.0
98.072548	11.0
100.038986	316.0
100.043694	78.0
101.022766	400.0
113.072647	95.0
115.053627	115.0
119.489166	11.0
124.111794	73.0
126.05452	86.0
152.062469	93.0
155.085083	120.0
165.069916	687.0
166.251709	43.0
167.085526	1604.084473
167.11348	108.0
168.323715	11.0
178.078476	1922.84082
179.721603	56.0
192.958344	23.0
193.101196	3462.355957
194.118546	84.0
194.125122	60.0
194.398743	17.0
194.819412	28.0
206.096786	123.0
221.130386	703.781616
223.093719	68.0
231.120361	187.0
248.145401	95.0
266.15387	4138.0
266.201599	35.0
267.14801	74.0
267.168549	95.0
321.161591	75.0
404.181152	11.0
427.975708	11.0
508.813141	11.0
610.793335	11.0
755.046265	11.0
1069.220459	12.0
1257.159668	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214236
PEPMASS=366.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214236
SCANS=2753
24.925755	11.0
76.560028	11.0
79.958405	15.0
94.1464	11.0
152.058594	109.0
152.072144	12.0
261.720825	11.0
279.094879	108.0
310.848419	11.0
358.675232	11.0
360.134216	11.0
368.166351	87.0
559.323059	11.0
726.510315	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214237
PEPMASS=401.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deprodone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3
INCHIAUX=DRSFVGQMPYTGJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214237
SCANS=2754
43.01598	656.177856
57.069439	303.540619
67.053177	336.11557
77.038658	161.295151
79.05407	723.455994
81.069344	236.784073
83.049385	60.82634
91.053551	797.103943
93.069778	715.06665
95.085854	161.002335
105.069374	454.106232
105.077766	84.344749
107.085312	1283.05127
115.054237	267.687469
117.070084	649.95636
119.085869	509.644165
121.065048	2707.824951
128.061081	174.547104
130.078369	87.889519
131.087646	276.00354
132.056229	113.441612
133.102203	168.487991
135.080536	807.266724
141.072052	133.799393
143.086243	255.625336
145.065613	251.433167
145.102951	198.165085
147.080444	1782.286011
149.096573	299.894287
157.1017	46.967686
158.074463	129.771133
159.080826	560.504089
159.11615	281.893311
161.098801	128.936996
163.075348	219.107193
163.114044	108.267502
168.093994	125.566803
171.08017	3128.718018
171.139557	317.343628
173.096451	1411.609985
183.117554	172.09993
185.094452	92.606903
193.101028	99.930138
195.075439	104.52533
196.08902	92.268417
197.096512	276.19809
199.113174	57.393085
201.129257	159.3367
207.118942	51.887234
209.095062	253.634689
211.112503	359.394775
213.126877	117.319435
219.115387	93.256065
221.097198	219.731308
223.112259	564.801941
224.110123	74.744774
225.127151	430.238342
235.114471	107.374245
238.132629	215.87825
247.15181	49.70554
249.128159	147.5513
251.143448	693.26825
263.141449	168.952774
265.158875	1159.993896
265.167572	154.83226
266.166046	1256.138062
277.155823	148.068466
285.186554	180.601196
291.173553	218.569199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214238
PEPMASS=450.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asoprisnil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C
INCHI=InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3
INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214238
SCANS=2755
45.031601	520.532166
55.016727	526.884338
55.053093	355.365967
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71.048882	433.178986
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107.04892	1532.243164
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115.053574	531.485046
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117.070175	940.10553
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127.054153	135.472961
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201.123123	128.296463
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204.09108	124.740189
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220.111481	461.874542
222.09169	161.983215
223.133072	131.947739
224.108429	335.477142
224.119339	77.728752
226.122391	354.326508
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230.106033	69.39299
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238.123993	1135.657104
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239.14415	446.219025
242.095306	120.082054
244.113037	350.352936
246.127731	441.672699
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252.137131	676.625671
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256.112183	673.180359
258.129059	376.707916
258.158936	182.613876
259.135834	915.434814
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260.107941	132.432083
261.117676	374.952484
262.124725	471.312286
264.139343	554.615356
265.160583	445.599457
268.113098	156.71965
270.147278	265.027374
272.144196	186.653915
272.166046	132.317322
274.121643	507.136292
276.139648	1083.451416
278.116302	469.559998
280.134247	873.152527
286.158722	153.82637
291.123016	122.194725
291.158539	165.433731
292.133942	198.374054
294.127014	151.376633
294.147034	185.419022
299.131927	146.170578
304.131989	304.905823
309.151947	57.541088
312.136902	188.755524
313.146332	218.162964
316.132263	139.211319
316.171448	160.617661
318.149902	162.225204
322.157379	61.137867
326.153351	126.840485
330.146667	188.315628
330.185303	227.069794
332.163483	197.900208
341.180115	65.617432
344.165588	274.117188
348.192871	267.344177
354.178925	152.379349
356.203003	465.307648
368.201019	328.683136
373.203247	340.354065
386.210266	1183.127441
418.237488	774.373474
419.237274	152.876205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214239
PEPMASS=388.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214239
SCANS=2756
41.048779	124.0
42.044033	500.0
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779.813416	11.0
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1122.801147	11.0
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1223.359253	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214240
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL113139 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214240
SCANS=2757
77.042046	461.00528
79.057549	702.475037
103.055779	317.75885
105.071182	8560.845703
119.073334	517.902405
129.070389	358.694244
132.082413	85.034134
144.078094	55.573174
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172.074905	103.366516
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260.128418	71.565292
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285.116547	82.181953
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303.149567	7503.943359
303.172791	112.330948
321.144073	36.700844
321.159424	7047.314941
321.189148	50.536461
375.208984	55.588665
393.217133	4344.724609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214241
PEPMASS=356.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214241
SCANS=2758
62.258049	20.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214242
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chf 1255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2
INCHI=InChI=1S/C21H27NO4/c1-13(20(24)14-4-8-17(23)9-5-14)22-16-7-10-18-15(12-16)6-11-19(25-2)21(18)26-3/h4-6,8-9,11,13,16,20,22-24H,7,10,12H2,1-3H3
INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214242
SCANS=2759
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1128.323853	11.0
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1173.853638	11.0
1235.895508	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214243
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abeorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC
INCHI=InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3
INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214243
SCANS=2760
67.059616	66.578033
167.083557	116.686554
177.066559	81.400246
204.093765	154.490982
205.064575	218.790283
207.083023	64.544548
219.115402	404.711212
223.07576	1028.819702
247.112259	704.32666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214244
PEPMASS=389.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fipexide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214244
SCANS=2761
77.041908	3094.560547
79.057762	2913.579102
95.052643	223.510666
105.034935	2028.789307
105.045624	281.133789
107.049553	216.666626
135.044205	61265.101562
135.059006	305.810944
135.621826	16.147058
135.89624	19.231283
136.013016	25.401518
136.113312	19.670462
136.290192	25.821621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214245
PEPMASS=426.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carfenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214245
SCANS=2762
42.044018	405.023224
43.063496	69.660904
44.058716	139.700272
45.041809	428.06546
56.056541	726.584534
57.040009	130.173889
58.071999	603.178833
70.069664	9136.999023
71.078178	178.109756
72.04834	205.240448
74.06398	305.775299
82.068527	219.289276
83.063148	128.560196
84.083763	869.447388
84.088425	70.354378
86.062531	308.091827
86.099838	445.830933
88.078979	233.051636
96.082397	41.160847
97.078743	542.790894
98.062271	87.241516
98.085442	4396.748535
98.097939	1062.09082
98.105438	99.431679
98.839691	36.144253
99.081848	73.608154
99.096497	180.351089
100.077026	8021.760742
100.113358	63.233727
101.082596	58.971302
106.066582	82.63015
112.10022	153.409668
113.108978	608.673279
115.087685	46.631744
117.069984	28.811424
125.107101	165.582748
128.094406	1051.441162
141.139297	386.272644
143.118073	10734.4375
143.131607	126.270294
144.116226	27.179962
171.149246	9190.920898
171.163528	49.44157
171.548492	21.287703
172.145981	83.297226
180.079193	70.69416
211.045578	76.575943
225.060471	51.658138
236.108047	158.993179
239.076141	677.767761
239.096634	19.445688
240.086014	390.088684
250.06546	66.338776
255.067902	101.060837
255.073776	49.766792
268.078796	2190.616699
296.111115	581.26416
339.155731	31.826143
426.221527	2747.183838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214246
PEPMASS=380.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crobenetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1
INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3
INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214246
SCANS=2763
39.033867	74.625511
41.048813	247.22905
42.044098	632.979126
43.028473	104.658035
43.064724	90.315308
44.058975	884.219299
55.060471	75.402634
56.05669	381.401398
57.076134	397.731293
58.071224	1332.908325
58.077404	39.36441
65.044228	450.821625
67.058525	119.228424
69.074944	172.878082
70.069611	2701.869141
70.076424	62.946625
72.085159	944.772827
83.087891	55.271667
84.076736	24.037762
84.083549	537.555786
86.06469	262.974274
86.099045	2743.349609
86.106842	39.410564
86.112541	40.443226
88.077782	66.388924
91.005165	62.948635
91.02211	23.506027
91.028564	52.35738
91.038422	50.192471
91.056305	26631.119141
91.066597	342.356415
91.333511	34.936298
91.339508	29.770437
91.516701	17.585098
92.015182	12.357198
92.02195	11.86962
92.772232	23.910595
93.070358	120.415581
96.083214	68.485023
97.103767	90.003418
98.098007	90.107697
100.078323	43.646534
100.115013	24.547375
102.092415	194.115036
105.072334	121.326553
107.051064	89.360321
107.057861	44.705349
110.098572	17.457726
112.11441	129.685791
115.055679	69.614395
119.049683	49.145561
119.083969	18.587336
120.089073	49.326637
121.064705	142.13208
127.0541	179.031265
129.07019	110.965622
131.051468	107.285408
131.085495	557.41803
133.066055	306.586426
135.078873	30.229034
141.068985	357.213928
143.084595	55.362598
144.057465	392.450958
144.093613	128.546539
145.065186	816.590698
145.101379	130.786987
147.080536	756.047485
155.057281	43.956268
155.086624	55.393753
157.065125	52.96946
157.099854	27.905136
158.071991	295.708771
159.08017	3177.853516
159.092102	44.807941
159.11673	374.315857
160.08905	52.396355
166.120377	59.329403
169.072754	74.108635
169.101944	230.107254
171.080048	77.068176
172.088074	1225.824097
173.107727	30.063128
175.112625	21.032438
178.121948	402.300842
186.10672	35.617775
187.111832	3033.773926
187.125626	88.310471
189.135849	21.810394
192.138428	86.642075
199.110641	46.346462
213.127182	71.931908
215.141571	179.949768
230.155365	44.015953
232.168961	72.684158
237.12793	25.345478
244.116837	22.110855
244.169525	5691.194336
245.177338	20.286591
245.327759	19.223915
272.200867	9180.542969
272.21524	104.137772
272.222198	82.277962
273.19458	30.13258
274.198883	42.116272
277.156952	38.010204
288.195923	3181.737305
288.210388	28.746212
288.218109	24.931175
362.249481	48.256424
379.848602	10.678218
379.94574	33.138168
380.143555	15.020684
380.231323	31.305944
380.258575	21124.515625
380.279663	149.811447
380.284149	21.410383
382.291016	16.187586
382.304443	24.584217
383.830383	15.312095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214247
PEPMASS=499.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1235403-62-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1
INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214247
SCANS=2764
73.002373	404.950562
98.039124	26.540333
100.010468	3894.460205
100.020302	110.923546
100.025673	36.604259
100.941902	12.445906
101.011703	41.032612
102.007576	109.541481
143.010742	15.547124
189.05658	32.007957
193.039917	69.593529
232.008392	95.318489
240.068939	12.443494
247.968445	13.989248
258.014435	77.196136
259.021179	110.995193
261.013641	37.04306
266.978851	53.107018
266.985535	43.591011
268.975128	26.097933
274.028687	27.197277
274.038544	73.95874
291.972168	49.155552
300.034027	416.303192
301.031555	45.989937
301.04126	4894.645996
301.062225	32.909313
302.034302	268.76181
303.029816	38.2342
303.051575	85.550217
303.057648	36.298809
304.038116	96.952141
307.985474	26.057516
310.008728	39.79409
336.010742	2585.580322
336.030029	47.415382
337.007416	234.599319
337.028046	70.728195
338.006531	1618.643188
338.023651	381.57074
383.977051	128.477066
436.001007	52.394829
499.979156	573.778687
501.975525	404.151611
501.980286	81.811333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214248
PEPMASS=349.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-157 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2
INCHI=InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
INCHIAUX=PDIMOTRDGUQMNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214248
SCANS=2765
25.134495	11.0
30.242407	11.0
43.027443	94.0
62.986217	117.0
91.561783	11.0
92.028221	65.0
97.029915	101.0
115.001778	29.0
120.035919	90.0
125.039146	93.0
127.020897	111.0
137.640244	11.0
142.996155	85.0
146.052948	202.0
146.976868	26.0
170.039246	71.0
173.040436	43.0
174.04599	115.0
179.031235	87.0
180.583374	41.0
182.09346	11.0
186.049194	167.0
187.370255	11.0
191.032013	66.0
202.040085	97.0
207.028778	191.0
227.175171	11.0
257.769775	11.0
285.051331	74.0
301.044617	78.0
301.052795	43.0
349.010498	181.0
349.017365	109.0
418.255585	11.0
473.097412	11.0
481.855591	11.0
529.797241	11.0
621.003418	11.0
636.028687	11.0
675.438721	11.0
733.929993	11.0
761.483765	11.0
977.536865	21.0
1123.011719	11.0
1142.401978	11.0
1205.950806	11.0
1252.406006	11.0
1280.714355	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214249
PEPMASS=340.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O
INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3
INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214249
SCANS=2766
32.844139	11.0
37.018063	109.0
56.056103	91.0
57.051529	137.0
66.050995	61.0
69.075027	72.0
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108.043434	116.0
108.082619	228.0
110.060677	77.0
113.112206	284.0
114.091011	701.0
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116.036522	11.0
116.050308	8097.945801
116.060204	175.0
116.107582	114.0
116.454765	22.0
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121.040588	125.0
121.077469	87.0
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136.074844	69.0
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142.041794	110.0
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150.079559	101.0
150.08725	23.0
150.406815	27.0
151.087524	125.0
152.081436	108.0
154.061478	91.0
156.075928	108.0
164.059296	81.0
164.115631	60.0
165.048523	104.0
170.074066	11.0
170.096603	86.0
170.826599	26.0
173.168564	21.0
176.958893	11.0
178.061661	91.0
178.070312	116.0
180.077194	160.0
194.093826	655.0
194.10289	54.0
195.088806	115.0
196.075027	157.0
199.119522	116.0
206.091919	594.989014
207.098846	115.0
207.110153	110.0
208.10878	548.822327
208.121735	53.0
209.164902	236.0
212.080612	61.0
216.088348	75.0
220.110107	244.0
223.084213	116.0
223.125275	144.0
224.079956	279.0
225.103836	86.0
226.191467	111.0
236.375687	11.0
238.10051	101.0
249.098953	80.0
266.128204	1270.676758
266.142914	13.0
267.179077	21.0
269.105408	63.0
281.108734	83.0
297.168488	94.0
322.249573	88.0
323.148804	1281.785522
323.799286	64.0
340.180847	492.0
341.193085	47.0
341.265625	87.0
485.669312	11.0
791.82428	11.0
906.643555	11.0
1174.714844	11.0
1183.382202	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214250
PEPMASS=381.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214250
SCANS=2767
42.04454	248.127853
44.058983	283.131195
53.044636	98.891823
56.056198	507.38681
65.044144	474.222839
67.059174	218.452469
68.054497	558.351624
77.042206	3172.076904
79.057632	204.170547
79.983444	150.344284
80.053223	203.3311
91.056458	5180.67041
91.670769	17.524586
93.035873	1219.348633
93.071686	787.065491
95.051079	2422.320068
103.055611	2078.128418
105.070862	1987.459106
106.067223	134.816422
107.049934	84.90493
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250.122894	400.888519
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254.152679	156.032776
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265.121216	207.20787
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280.133453	384.570557
282.148712	995.699219
346.116211	186.390106
363.137177	4357.32666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214251
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pseudococaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
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INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214251
SCANS=2768
37.145203	16.0
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167.094772	89.0
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182.117264	6138.315918
182.969818	42.0
183.690735	34.0
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226.323776	11.0
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304.156982	600.825134
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383.939911	11.0
400.43634	11.0
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507.125549	11.0
661.664001	11.0
1020.246155	11.0
1064.688843	143.0
1286.499756	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214252
PEPMASS=362.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136310-66-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
INCHI=InChI=1S/C18H19NO3S2/c1-19-12-6-7-13(19)11-14(10-12)22-17(20)18(21,15-4-2-8-23-15)16-5-3-9-24-16/h2-9,12-14,21H,10-11H2,1H3
INCHIAUX=WUOOUIFCFAXEKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214252
SCANS=2769
20.313751	44.475128
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119.047134	46.300751
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134.0177	145.486176
140.107254	9905.641602
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166.99765	547.223511
176.983078	89.299751
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178.998383	534.533569
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194.992813	3837.335938
196.984833	11.857768
204.005081	135.16861
205.981888	58.679947
222.988266	3999.913818
224.984238	96.437401
243.028503	36.23814
285.039215	86.196579
362.088013	6821.519531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214253
PEPMASS=456.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C24H26ClN3O4/c25-18-7-4-6-17(14-18)23-26-21-9-8-19(15-20(21)24(31)28(23)16-22(29)30)32-13-5-12-27-10-2-1-3-11-27/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,29,30)
INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214253
SCANS=2770
41.049217	85.677483
44.058617	558.628296
55.061401	1017.896484
56.056438	480.704559
69.073563	360.902374
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111.000168	35.392864
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456.168243	19007.832031
456.19455	98.158386
457.217499	24.521414
458.188507	51.441063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214254
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacrinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1
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INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214254
SCANS=2771
44.059025	507.787323
55.026371	32.922226
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77.042076	1572.786011
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120.057587	2220.153076
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194.119675	88.375504
245.126358	361.085266
397.210144	101.329292
398.208984	40.661667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214255
PEPMASS=429.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
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INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214255
SCANS=2772
41.049156	91.272064
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342.141754	55.928242
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412.185333	24.775579
429.184204	1974.623291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214256
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levopropoxyphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214256
SCANS=2773
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91.056564	3377.606934
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103.054398	265.593079
104.057816	71.091446
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127.054527	105.561203
128.06218	1452.741455
142.072708	38.425171
143.086563	1083.760498
181.10199	166.309448
182.105774	24.800837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214257
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2nnc(N3CCN(c4ncccn4)CC3)c(-c3ccncc3)c2)cc1
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INCHIAUX=ZPJGUEPHFXPAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214257
SCANS=2774
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241.125748	23.748533
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248.119308	104.972946
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273.11261	12.109487
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275.128967	11164.654297
275.143311	37.427704
275.151703	37.797836
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277.11087	10.286542
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300.053497	16.225309
301.143494	278.856293
317.151398	1745.874634
353.152832	94.430733
353.1604	14.041645
368.163757	38.609104
381.161346	16.458666
381.180237	24.106342
394.18161	80.383461
395.198639	16.908545
396.177856	59.727142
396.193542	2999.854004
396.227142	45.82132
396.26358	19.432047
398.191925	23.041969
398.205231	42.726273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214258
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
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INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214258
SCANS=2775
43.029285	57.877563
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103.056061	28.552284
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128.06102	67.324051
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169.102295	149.519379
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181.10022	78.811272
183.117523	115.478165
185.132172	168.590393
189.127304	127.883362
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223.145477	80.573135
234.157913	17.205002
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239.142227	49.902145
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255.171707	78.450943
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301.195496	42.000919
309.222626	100.973335
319.203339	10.103878
319.209015	169.131592
337.216919	141.559952
355.225922	36.57457
373.231293	103.262604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214259
PEPMASS=384.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
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INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214259
SCANS=2776
21.145737	23.73731
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278.159973	25.926435
320.163818	126.835968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214260
PEPMASS=366.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
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INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214260
SCANS=2777
93.072197	48.356915
133.007126	35.336349
193.099701	207.935287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214262
PEPMASS=401.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deprodone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
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INCHIAUX=DRSFVGQMPYTGJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214262
SCANS=2779
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281.191833	23.011608
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291.17511	592.802429
292.172699	50.857864
309.182129	221.945648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214263
PEPMASS=450.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asoprisnil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C
INCHI=InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3
INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214263
SCANS=2780
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169.100723	338.504791
170.093765	378.625305
172.075333	172.796097
173.096085	581.184753
174.089172	296.16507
175.111526	342.496002
178.09938	201.708694
179.083649	480.259796
181.102051	486.178955
183.080521	189.634079
184.075256	764.540771
185.097137	235.76297
187.109985	201.570633
192.084122	74.343971
193.101898	282.371277
194.094818	276.634491
195.078384	184.086594
197.09584	339.128876
197.133408	86.21508
201.128632	223.55986
204.093811	178.08107
206.0979	365.048126
208.107712	175.774536
209.098022	141.268951
211.11142	190.091705
213.12616	260.839203
219.104218	180.215088
219.117584	182.848358
220.111923	494.141663
221.118683	668.514343
221.131638	181.311646
223.138489	159.065048
224.108124	242.957306
225.125656	469.11026
231.118332	247.483643
235.137634	326.565186
236.106232	228.602554
237.126572	185.376297
238.122543	703.476562
239.141068	496.28244
240.139023	332.227051
243.103241	282.290894
246.127609	282.672333
250.124207	163.118912
252.137817	939.560669
252.150589	777.924988
256.112305	486.430969
258.127228	1048.292114
261.112549	381.689545
263.13147	596.037048
264.104736	138.47287
265.159485	344.206116
270.149994	272.237366
272.14566	214.635284
273.112793	139.247803
274.119415	437.779938
276.137848	1934.845337
278.117462	1024.05542
280.134277	1364.361206
286.122986	204.774948
290.150787	192.65683
291.163727	231.018646
292.133209	148.23703
294.150421	214.409424
299.132416	96.710297
302.152374	243.7099
304.134033	247.205505
310.159119	176.193542
312.137665	139.09697
316.134216	139.656433
316.169739	165.429367
318.14798	190.999603
327.15979	144.376297
329.175171	172.329514
330.150421	270.818451
332.161835	200.095184
344.167969	161.505188
344.201294	209.949997
348.194763	265.236237
354.181946	127.300476
356.202026	1003.78418
358.180878	200.462677
368.200256	301.225464
373.204315	880.101379
386.212036	1308.390747
400.228241	95.376701
418.237518	1464.33728
450.264893	216.473068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214264
PEPMASS=388.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214264
SCANS=2781
42.03717	324.0
44.061329	110.0
56.051613	461.0
58.067719	251.0
61.845013	82.0
63.830616	11.0
65.04084	150.0
65.950867	11.0
69.045685	568.0
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72.08284	119.0
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82.027588	244.0
82.066368	686.0
82.62851	13.0
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84.045692	631.0
91.054703	63.0
96.045303	207.0
97.077011	420.0
97.086075	126.0
97.192886	11.0
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106.066422	256.0
110.061691	40.0
111.056511	250.0
111.093895	130.0
118.063858	211.0
118.155319	12.0
120.043213	212.0
121.063271	125.0
133.054062	97.0
134.061203	407.486938
139.085495	376.0
139.696732	30.0
139.711594	37.0
141.065964	407.0
143.086273	91.0
145.075165	74.0
146.058624	112.0
147.051132	117.0
147.068268	121.0
148.085205	104.0
150.092728	484.0
162.073868	59.0
162.090179	466.0
164.109695	196.0
166.666763	11.0
168.076904	561.0
175.088959	223.714279
177.101822	246.0
177.14502	26.0
182.091476	165.0
189.102875	223.0
189.113678	93.0
190.110443	1261.0
191.307938	34.0
191.63176	37.0
194.874008	11.0
196.108307	2137.0
196.121338	110.0
197.169708	16.0
203.118759	162.0
205.133163	2422.096924
205.481552	13.0
206.455307	31.0
206.640396	29.0
207.424576	35.0
207.607834	11.0
219.148743	1004.0
233.165344	1741.786377
233.187088	88.0
234.488815	55.0
235.331329	40.0
239.151108	80.0
244.806931	115.0
247.170959	130.0
248.170288	101.0
263.959259	11.0
264.541382	11.0
300.175903	71.0
364.784546	11.0
388.218597	153.07547
388.235413	600.402283
389.939606	26.0
444.161377	11.0
479.26651	11.0
571.224731	11.0
583.072327	11.0
615.862976	11.0
652.147095	11.0
700.150574	11.0
754.286316	11.0
771.028259	20.0
846.016785	11.0
873.908203	11.0
881.632446	11.0
901.629333	11.0
950.277222	11.0
960.47168	11.0
1083.942749	11.0
1165.22937	11.0
1256.325806	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214265
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL113139 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214265
SCANS=2782
77.040154	184.530716
79.055946	419.843933
105.070259	5661.152344
119.073395	745.759949
156.079956	296.478699
172.07756	104.617027
184.075302	467.229675
186.090759	93.436172
197.070847	125.748215
199.086761	204.712753
202.086685	1344.268433
212.091904	183.185562
217.097794	265.151276
230.104935	118.580383
256.136108	252.455078
286.12439	191.186737
303.149353	4164.378418
321.160339	4321.15332
393.216492	2977.0979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214266
PEPMASS=356.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214266
SCANS=2783
33.282986	11.0
34.519096	115.0
43.020958	110.0
43.058048	78.0
43.09103	11.0
52.033646	74.0
55.055664	150.0
59.053902	99.0
59.063557	162.0
69.070854	117.0
72.236267	11.0
77.040154	94.0
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87.459671	23.0
90.041451	119.0
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93.033066	90.0
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93.072456	78.0
94.052513	103.0
94.066025	1004.0
94.143715	26.0
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105.043732	70.0
106.04734	118.0
106.052887	519.0
106.065872	445.0
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107.067093	113.0
107.073593	73.0
107.480263	39.0
107.737679	22.0
108.068863	192.0
116.05014	315.0
118.066559	111.0
119.06015	88.0
120.04425	625.0
120.081993	89.0
121.040054	178.0
121.051353	770.599976
121.059822	144.0
121.076164	3010.0
121.227501	23.0
121.895905	31.0
122.453156	25.0
123.090553	111.792358
123.094955	266.207642
123.26265	32.0
125.096825	114.0
130.138977	11.0
133.052261	95.0
133.076035	471.0
134.059418	874.0
135.092804	619.0
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136.077347	565.584229
136.23233	11.0
139.038528	90.0
144.383621	11.0
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148.075272	818.495178
148.090942	67.0
149.107147	725.164978
160.072601	93.0
162.089859	62.0
239.126816	150.0
240.106598	105.0
240.113892	99.0
250.14119	43.0
252.149826	99.0
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255.138245	1125.154053
255.146591	303.845917
255.158997	60.0
255.174057	78.0
256.155975	89.0
256.344543	58.0
257.424438	11.0
263.133148	84.0
263.141998	208.0
269.98468	22.0
278.159302	118.0
303.026215	92.0
338.180054	289.164246
338.187256	185.835739
340.19577	102.0
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344.193512	11.0
355.674957	48.0
355.980133	26.0
356.140167	89.0
356.157959	119.0
356.196716	15537.0
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356.5849	66.0
357.000244	36.0
357.23175	103.0
357.380188	51.0
357.546478	44.0
358.063416	46.0
358.220947	18.0
358.515289	25.0
359.637299	39.0
360.161713	35.0
362.047943	34.0
362.065887	11.0
363.088684	13.0
407.913269	11.0
497.971405	11.0
503.073395	11.0
574.427429	46.0
582.420166	11.0
606.4823	54.0
610.511536	11.0
725.612061	11.0
889.821655	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214267
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chf 1255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2
INCHI=InChI=1S/C21H27NO4/c1-13(20(24)14-4-8-17(23)9-5-14)22-16-7-10-18-15(12-16)6-11-19(25-2)21(18)26-3/h4-6,8-9,11,13,16,20,22-24H,7,10,12H2,1-3H3
INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214267
SCANS=2784
25.937166	39.231022
55.056313	172.490402
79.055214	96.235329
91.054871	899.338623
93.071388	101.28569
103.055061	160.634216
105.070168	1248.084351
107.049324	761.08313
108.088455	94.867363
109.06546	116.600174
115.055115	563.503052
121.065376	1165.676758
128.063782	341.416779
129.069351	1419.091309
131.086014	501.504639
133.065231	797.934387
135.080551	195.829422
137.060272	312.165375
137.09343	31.556545
144.058365	637.200195
145.064575	2606.968994
147.043503	81.875046
147.0811	570.089661
147.091125	50.911411
149.059631	364.324097
150.091705	472.567383
151.075287	173.352936
157.066757	103.304283
159.080505	1272.224854
160.088318	8060.908203
160.098953	268.5784
161.059952	762.603516
175.073563	215.834366
176.08287	2044.262329
189.090561	75.690674
191.10643	12742.12793
191.119644	42.403149
192.294037	31.264103
206.118362	223.125687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214268
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abeorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC
INCHI=InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3
INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214268
SCANS=2785
36.660378	12.249183
152.061295	203.790665
165.070816	68.672882
191.077728	29.077654
205.066086	143.281204
219.116089	219.746933
223.066666	70.492485
223.0755	747.456604
247.112198	442.959412
249.125763	87.074326
311.19104	23.12686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214269
PEPMASS=389.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fipexide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214269
SCANS=2786
48.023464	27.821459
51.025578	360.480713
76.999939	12.342379
77.039978	4301.575195
79.055412	3753.813965
79.06958	14.830042
83.062157	75.162704
84.333221	17.971184
95.050163	321.013184
105.034111	2535.506348
107.050285	202.708038
108.053123	65.560913
123.079498	34.202419
134.953415	14.318035
135.030045	34.959747
135.044357	71121.382812
135.058105	850.809265
135.219284	15.528703
135.290985	22.561747
135.38858	11.784161
135.518326	19.307615
135.663986	18.479807
135.845245	31.429478
135.913544	13.539744
136.293457	36.128277
136.32399	13.873917
136.458908	35.993206
136.68605	12.592137
136.894333	18.613518
136.935364	15.556421
137.181198	13.554385
137.343704	11.683582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214270
PEPMASS=426.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carfenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214270
SCANS=2787
23.175156	39.051559
42.038399	172.032501
45.036621	248.297241
56.052116	885.597778
58.067005	475.425476
68.051628	84.869507
70.066574	7002.42627
70.07225	266.072235
72.046692	63.883205
72.080833	146.903595
74.06179	252.910431
82.06604	309.658905
84.070419	70.304092
84.081963	799.484253
86.061615	261.634949
86.098045	187.11351
88.077126	159.75383
91.695244	23.301451
93.065201	35.75671
94.066628	98.079536
97.076805	1005.115356
98.070122	43.246384
98.084785	5543.510742
98.097366	1087.45752
99.092285	323.481018
100.076675	7779.053711
106.06617	78.796883
112.076042	82.708405
112.096207	244.530411
112.102333	76.379105
113.107353	671.104919
117.072029	38.623306
125.107864	157.134842
126.120125	78.253159
128.095093	720.968323
141.104324	176.344345
141.137985	271.988312
143.118103	10912.494141
143.125992	290.03476
143.132141	58.281094
171.14917	8915.867188
171.163193	120.887131
172.868896	22.500963
179.069183	79.514366
236.10675	196.492371
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240.083664	471.276337
255.069763	81.202049
264.136475	45.921177
268.078217	1719.698608
269.093109	85.627396
296.116577	210.47438
426.220612	2668.762207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214271
PEPMASS=380.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214271
SCANS=2788
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244.156326	39.210171
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272.211914	82.803802
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288.189362	61.579197
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322.216003	85.993614
379.912842	26.808006
380.011902	23.733103
380.231934	34.833065
380.258453	20199.40625
380.28064	70.717133
380.293304	11.852477
380.496368	19.801062
380.944183	17.000837
381.033691	12.089016
381.287048	22.049114
381.446838	34.830193
381.686279	13.03575
381.987152	17.775209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214272
PEPMASS=499.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214272
SCANS=2789
71.993462	63.603642
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281.032349	15.075871
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300.033997	623.466614
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301.04129	4774.725098
301.05365	52.59409
301.07724	26.987806
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335.001373	38.469448
336.01062	3251.879883
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349.012268	62.436001
365.021545	16.434071
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436.014587	34.15506
499.958344	22.70026
499.979187	835.270447
500.988129	193.082031
501.962646	27.288969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214273
PEPMASS=340.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214273
SCANS=2790
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1294.69165	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214274
PEPMASS=322.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XEZLBMHDUXSICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214274
SCANS=2791
43.021713	99.922409
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98.09742	7710.863281
111.102173	88.255508
112.113106	2439.968994
322.165344	639.059143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214275
PEPMASS=381.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
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INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214275
SCANS=2792
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363.13736	4450.685547
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364.405029	22.647699
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
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INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214276
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272.12793	427.100922
304.154572	2565.884277
305.151062	86.649963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214277
PEPMASS=362.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136310-66-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WUOOUIFCFAXEKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214277
SCANS=2794
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57.05965	917.233276
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110.99028	13120.560547
111.002312	42.631435
111.145485	13.25344
112.112633	80.139603
112.985489	123.279762
113.835373	10.228384
119.052544	47.481785
120.081612	987.370178
122.086571	93.514099
122.097023	24740.210938
122.112228	354.344635
123.028885	40.97007
123.081367	44.183979
123.151077	22.206446
134.018021	222.00174
140.107132	9804.898438
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166.997986	212.600998
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178.998657	578.728455
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204.007858	134.846451
204.977554	48.670452
205.986923	115.485863
208.026184	86.969833
222.988113	4683.958984
222.999771	189.784485
224.13829	10.999175
224.982224	91.887787
257.045471	72.779427
258.043335	36.634411
287.039734	34.713913
362.088196	7200.551758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214278
PEPMASS=456.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
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INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214278
SCANS=2795
39.027649	46.810303
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103.054703	144.146042
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120.046288	220.197632
124.112709	217.150436
126.128357	6856.942383
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133.064163	142.792435
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262.073303	113.64727
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325.073242	566.601013
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343.048859	978.027527
344.065308	34.320107
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353.069794	465.106079
355.065033	38.980499
371.080017	1431.083984
398.162567	322.121552
412.177399	1646.605835
413.193329	173.339737
439.160522	113.64727
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456.146362	49.379559
456.16806	19290.712891
456.194794	106.344704
457.199097	69.870094
457.412842	19.895393
459.188141	15.323064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214279
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacrinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1
INCHI=InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3
INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214279
SCANS=2796
42.037788	288.696625
44.052994	619.741028
44.058998	56.306797
45.037167	99.599281
55.020325	130.58786
57.035839	292.443634
65.040154	166.229416
69.037086	62.487602
77.039856	1502.767456
77.046997	161.885254
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103.054977	4114.078613
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131.048828	815.682312
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133.027847	80.881386
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134.058136	47.650719
134.06572	96.562843
134.07283	7257.117676
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134.095016	59.824207
134.100403	65.687706
135.044052	4367.150879
135.057953	30.585241
137.060196	62.189945
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149.060181	572.6073
150.067856	19162.632812
150.086334	127.697487
153.091415	290.091766
160.074585	21.392601
164.082397	86.877319
165.0746	102.521919
165.091156	43081.75
165.106735	257.085846
165.803162	17.82089
165.813171	15.188596
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172.075912	75.145134
180.104309	51.450409
194.117813	45.42543
238.145248	112.768448
245.129593	289.868408
397.214691	285.763519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214280
PEPMASS=391.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214280
SCANS=2797
42.037224	174.880936
56.051991	265.729126
65.040756	171.069092
70.066971	513.500427
84.081955	2123.570068
91.054886	279.944794
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106.029541	78.979759
107.060104	51.466099
117.059601	73.054535
118.066109	302.368561
118.93219	11.706342
119.052177	104.254608
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119.067291	93.208763
119.074188	339.33136
119.377396	28.258646
119.384262	22.760185
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145.027283	82.519226
148.056	99.333992
159.04187	63.993408
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161.03244	44.288589
161.071136	46545.476562
161.086182	351.656158
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389.156403	70.510315
391.174133	11383.864258
391.194183	61.213089
391.208221	22.296499
391.324036	19.667229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214281
PEPMASS=383.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=althiazide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
INCHI=InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
INCHIAUX=VGLGVJVUHYTIIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214281
SCANS=2798
38.967308	60.952999
44.983932	80.550575
46.979271	41.809681
80.948265	63.747791
97.065689	100.970261
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107.086586	47.828594
123.083107	59.367935
197.975616	90.415154
220.978165	75.192596
260.953949	126.532883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214282
PEPMASS=429.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
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INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214282
SCANS=2799
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341.100708	56.484402
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344.040009	11.815637
344.138153	15.467304
386.179382	19.769936
429.18396	1456.004272
429.228333	14.412472
430.181152	29.095926
430.196289	28.329603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214283
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levopropoxyphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214283
SCANS=2800
42.037422	526.023987
56.051792	114.339371
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128.06221	1258.564941
128.08255	37.182278
143.085785	1465.60083
143.213028	19.422539
165.065491	36.947548
181.10083	56.502785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214284
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TT-301 [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZPJGUEPHFXPAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214284
SCANS=2801
43.030716	19.844809
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51.024925	37.74358
53.041199	111.449463
68.051529	96.180008
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120.081703	77.74707
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156.082153	70.944572
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161.081848	228.011688
168.07016	32.066532
172.086273	556.910706
172.095123	57.286541
180.078629	14.560049
182.081909	40.656235
192.066833	24.964575
192.07962	53.302147
195.090027	11.363542
196.087448	328.846313
197.083008	80.538429
198.107513	23.226149
204.095261	15.725947
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208.093857	35.482693
222.101364	293.01889
232.085114	204.229584
234.102585	140.13472
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246.101486	74.415413
248.116257	131.609055
258.100983	31.294195
259.111908	40.119381
262.116425	33.940102
273.107391	67.897362
274.135132	20.95369
275.128876	11978.337891
275.147461	31.388626
275.151733	107.634369
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276.276459	15.351951
301.143402	336.144226
317.151276	1687.103149
318.168701	35.192451
328.139008	22.299593
353.14859	52.6646
366.171722	36.60136
396.192871	2885.81665
396.212921	30.186676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214285
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214285
SCANS=2802
41.043331	57.854477
43.02232	37.249363
55.020538	248.28096
55.056892	264.406219
67.056152	441.991638
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137.096664	90.385231
141.070053	109.014694
143.084015	172.398239
145.10199	494.501282
147.11644	84.999252
149.095001	324.308167
159.117065	271.933838
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163.10968	61.112877
167.086746	49.696384
169.102417	131.768555
171.11618	125.53804
173.096344	64.466385
173.133041	62.571217
177.091309	77.802628
179.105667	35.203033
185.132324	332.41748
187.111832	89.067314
193.122147	81.228203
194.10675	30.685287
195.11647	45.989388
197.127396	41.513462
197.132889	56.07695
200.117188	101.056168
211.146271	36.180828
225.161926	42.917233
237.162628	86.654549
239.179489	97.964035
244.141846	47.428284
245.155914	114.449944
255.173264	71.048218
274.190155	71.21685
277.19577	54.733719
291.174561	68.698601
301.194092	62.729721
309.215393	75.000687
338.219696	142.592804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214286
PEPMASS=384.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214286
SCANS=2803
39.027164	72.632874
41.042377	84.302399
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100.040421	589.60498
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165.069717	1538.470093
166.08493	32.088795
167.085617	2436.777832
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191.085098	56.396927
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248.145462	81.984474
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278.116119	176.947632
278.151428	26.598978
320.162292	156.930389
325.203644	10.274957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214288
PEPMASS=401.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deprodone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3
INCHIAUX=DRSFVGQMPYTGJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214288
SCANS=2805
43.021511	1969.037476
53.041164	99.618813
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57.072254	58.525753
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276.150452	88.52092
281.188202	96.713135
285.18399	188.183319
291.174438	466.709137
309.185303	144.532654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214289
PEPMASS=450.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asoprisnil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C
INCHI=InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3
INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214289
SCANS=2806
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386.213531	1469.435181
418.238464	1299.747681
450.264923	181.768677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214290
PEPMASS=388.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
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SPECTRUMID=CCMSLIB00016214290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214290
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187.082611	84.905869
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190.110245	17603.933594
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193.133499	1017.18219
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196.108017	17733.166016
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225.133698	282.147644
231.149139	1217.533813
232.14212	260.129425
233.164871	17319.521484
233.187149	66.512184
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276.17099	187.773529
318.18277	183.55275
331.21286	121.671684
358.18277	72.891571
386.220215	208.878036
388.233734	7447.932617
388.875397	44.87381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214291
PEPMASS=393.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL113139 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214291
SCANS=2808
77.038162	398.42038
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184.07605	730.951172
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274.123779	155.531219
286.122925	358.160004
303.149811	9510.075195
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305.471893	16.188625
321.160339	8058.496094
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357.197693	67.971931
393.217682	5603.320801
393.243835	154.243408
393.287476	22.2227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214292
PEPMASS=356.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214292
SCANS=2809
43.01762	41.638817
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356.227631	21.077633
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357.609314	30.200359
357.881104	17.259434
358.633057	20.005951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214293
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chf 1255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2
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INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214293
SCANS=2810
55.016396	74.717812
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160.087769	1877.375122
161.060135	313.083282
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191.106842	4174.046387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214294
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abeorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC
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INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214294
SCANS=2811
177.07045	365.328308
205.064178	188.016006
219.117157	244.151978
223.075943	1438.784302
247.110886	568.204529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214295
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214295
SCANS=2812
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214296
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214296
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428.247772	27.904627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214297
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crobenetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1
INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3
INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214297
SCANS=2814
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145.101929	359.830078
147.068146	52.419865
147.080505	983.432312
147.089539	29.986818
155.061234	16.125256
155.086853	68.584045
157.064209	150.882889
159.080765	3342.092041
159.098755	29.790213
159.116776	551.149048
159.124527	66.916061
159.721268	15.121202
160.093643	76.49437
161.096405	221.093491
166.1203	45.815529
169.077164	87.832855
169.100693	167.503052
172.088074	1401.663696
178.123032	245.880493
185.093628	72.093307
186.105286	59.287964
187.111725	3356.549072
187.149979	51.813751
189.127625	421.359161
201.125702	46.119484
215.141464	211.225739
217.161194	51.244877
230.154419	27.439367
244.169128	5331.872559
245.165817	51.856041
257.170166	11.260903
271.176514	12.902122
272.192108	21.258436
272.201141	7826.527344
272.222595	52.106453
273.24054	35.007725
274.486633	21.53043
288.132324	10.279088
288.195557	2502.665771
289.189911	45.626873
289.210968	16.456614
380.259125	16724.992188
380.279297	102.708565
380.283417	22.989111
380.297333	50.283913
380.327698	44.256161
381.514008	11.298639
381.684814	16.734663
382.269806	77.606918
670.849121	29.305868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214298
PEPMASS=349.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-157 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2
INCHI=InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
INCHIAUX=PDIMOTRDGUQMNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214298
SCANS=2815
37.007301	24.0
44.978146	96.0
79.018417	99.0
81.033165	72.0
83.010292	67.0
83.563568	12.0
93.471916	11.0
96.020386	119.0
97.86525	11.0
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102.999245	122.0
107.996613	11.0
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110.030022	86.0
125.023003	95.0
127.020622	122.0
136.974014	41.0
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142.997406	114.0
146.053757	591.318909
149.038696	74.0
157.044998	123.0
163.057297	98.0
173.046967	68.0
174.048416	268.0
175.687042	24.0
179.031586	711.0
179.416336	13.0
186.04805	329.0
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202.040375	143.0
207.025558	635.25415
217.029282	101.0
257.087067	96.0
267.937164	85.0
289.067078	95.0
289.112457	89.0
300.040161	238.0
328.998566	135.0
331.935852	98.0
349.015717	1154.970703
357.021484	11.0
469.681	11.0
619.385315	11.0
641.038635	11.0
1134.611816	11.0
1264.417847	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214299
PEPMASS=340.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O
INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3
INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214299
SCANS=2816
41.038372	98.3265
43.017639	90.508728
43.041462	103.582344
54.03429	161.917007
56.04858	593.522461
58.028076	431.775726
67.041176	160.52652
67.054016	478.398346
69.056442	845.898987
79.021057	12.579501
80.04924	482.570892
82.027878	773.793274
82.064857	1521.535767
83.073288	1584.852295
83.082527	30.194094
85.038773	60.016037
89.038338	6316.357422
89.04705	99.211411
90.033035	104.216194
96.081688	102.774971
97.074432	37.223373
97.089912	76.813904
99.030884	75.501022
99.055023	149.13768
105.056099	61.844753
108.080116	573.080078
109.075493	177.941284
115.053551	111.359291
116.049339	49040.460938
116.062164	460.310333
116.571533	38.944016
116.816933	20.845589
116.968201	31.737825
117.046448	225.39003
121.006134	21.360752
121.040489	198.447144
122.048134	219.1418
125.033905	206.30899
131.073334	167.899139
132.998383	38.091496
134.060272	410.22522
139.004059	13.614199
139.049088	87.723663
140.057709	431.706146
145.077072	150.619034
147.089813	129.810791
149.07132	497.969299
151.087082	1107.859131
152.075729	124.47776
152.083755	187.669556
154.061707	280.678375
156.07692	456.882111
166.059097	223.052673
167.067368	148.73819
168.078949	205.600571
169.084946	295.727295
170.098587	24.144001
171.092468	132.090515
176.082809	17.809015
177.06694	212.853622
178.061127	300.940704
178.069901	202.250885
178.098679	204.769012
181.084824	172.714661
182.093719	37.327213
182.125076	15.371393
184.057602	58.285118
190.072266	76.850632
192.077438	201.798889
194.092377	1240.869873
195.089493	64.686646
206.093689	663.493225
207.10025	2639.315674
209.079132	45.253227
212.079056	144.557983
215.080582	258.84198
220.103531	15.631307
220.108871	131.626892
223.124374	410.893402
224.082535	236.978638
224.113937	32.559826
238.132538	300.465332
240.150711	134.630295
242.129089	15.8268
248.116455	72.632088
249.103394	312.370667
255.093948	68.913246
266.128296	3582.433838
269.10321	496.850372
281.108948	79.16362
295.117767	192.171616
298.1763	62.553211
323.151031	4558.035645
340.177216	1304.735352
341.159119	16.666477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214300
PEPMASS=322.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1
INCHI=InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)
INCHIAUX=XEZLBMHDUXSICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214300
SCANS=2817
44.049271	278.673798
55.055424	373.737
56.049812	225.896637
58.065788	837.317017
67.054199	110.523476
70.064934	1741.157227
84.080452	1401.938843
98.096291	11488.916016
98.109215	217.084915
112.112457	1927.33728
322.16568	1118.86792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214301
PEPMASS=403.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214301
SCANS=2818
43.172276	11.0
144.221512	11.0
149.098145	130.0
188.736069	11.0
318.653931	11.0
403.128448	129.0
469.858002	11.0
490.729279	11.0
1119.678955	11.0
1224.131226	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214302
PEPMASS=381.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214302
SCANS=2819
42.034317	371.825287
44.049294	251.13501
44.978592	76.368408
51.024376	140.444885
53.038914	104.542953
54.033588	83.794601
55.018044	151.14801
56.049454	740.065674
63.022457	161.126511
65.038467	832.378784
67.05397	194.189133
68.049034	1183.138062
77.038513	4907.955566
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78.045967	244.609741
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80.025208	113.349258
80.049294	224.56897
90.045822	95.372383
91.053825	7334.106445
91.059296	201.734665
92.024902	76.695114
93.033295	1427.611572
93.068657	587.763428
95.049103	3280.61084
102.046356	218.808151
103.054169	2944.151855
106.074028	257.130035
107.049019	134.380203
108.056633	436.069336
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111.024696	225.562454
115.05426	4436.760742
116.069962	244.94545
117.05748	1569.948364
117.070236	4455.033691
119.049767	521.675964
119.084679	274.474884
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188.052338	67.268616
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199.074341	88.079544
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207.080002	1566.964722
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210.101486	143.968506
211.053696	422.957458
214.097794	183.402908
215.084732	244.917709
218.072586	601.825928
221.096832	312.078278
222.059982	375.211029
222.091782	100.434807
222.128586	289.06427
223.11203	162.62178
224.059555	210.85498
224.083099	514.067993
225.06749	545.611694
227.105453	169.111816
232.09082	115.745346
233.095901	1649.262695
234.090698	173.0616
235.075012	239.691803
237.075577	116.376701
238.089584	119.732033
238.098236	314.65332
239.084885	12760.841797
241.079788	357.657959
241.09729	104.585037
250.097717	660.091187
250.122772	792.272827
252.1026	722.751099
253.103409	87.593239
253.123108	157.314743
264.137451	218.597198
265.108612	76.736099
265.123962	426.969299
267.126007	1465.690674
280.132599	289.891968
282.148041	1195.578735
346.10965	306.435089
348.11499	94.651909
363.137909	5361.853516
381.151489	95.61245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214303
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pseudococaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214303
SCANS=2820
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122.09623	6596.318848
123.079994	180.096298
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130.065536	91.718521
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182.117447	54261.902344
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182.352448	10.785185
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183.314011	45.325928
183.882675	34.688889
185.26535	14.318519
186.952896	49.251854
272.128632	464.718536
304.154419	3588.209229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214304
PEPMASS=362.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136310-66-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2C=CC1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
INCHI=InChI=1S/C18H19NO3S2/c1-19-12-6-7-13(19)11-14(10-12)22-17(20)18(21,15-4-2-8-23-15)16-5-3-9-24-16/h2-9,12-14,21H,10-11H2,1H3
INCHIAUX=WUOOUIFCFAXEKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214304
SCANS=2821
41.026012	376.747345
42.03389	979.394409
44.04937	1479.106323
51.022503	56.808971
53.038582	150.133347
55.018211	110.342865
55.054169	608.813416
56.049412	9466.083984
58.029083	341.763611
58.062775	158.21962
60.044327	298.620178
65.038292	1023.037048
67.053833	376.761383
68.049332	333.591583
70.065315	136.956863
71.072792	170.371948
77.038902	1267.683472
79.054138	2934.285645
80.049957	793.130493
81.069839	5448.509277
81.079384	153.700272
82.995392	234.612274
83.084892	233.260223
91.043465	150.139511
91.053886	33266.109375
91.064003	328.267212
91.870758	17.459946
93.069847	1552.713135
94.065018	2493.783936
94.078026	28.50308
95.049545	121.681786
95.085258	280.003937
96.002693	111.950699
96.081154	521.21344
97.01123	162.543991
98.095337	207.459946
103.053444	111.515404
105.070213	585.192261
106.064812	1372.981689
107.073013	4847.971191
107.084526	73.250427
107.089401	97.521568
109.06472	2046.110474
110.096748	82.268921
110.989746	16227.983398
111.000923	127.975349
112.987038	195.127182
120.081665	1376.463867
122.096825	29507.402344
122.109406	102.55854
122.792206	12.993837
123.116135	60.765835
134.019485	127.474487
135.02536	198.880692
140.107224	13171.895508
176.9832	602.437012
178.998474	921.091675
194.99324	6105.916992
195.012329	136.170319
196.9897	210.919891
204.008102	191.061615
205.987473	99.024651
222.988754	5607.660156
257.047668	137.59552
362.087341	8458.533203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214305
PEPMASS=456.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C24H26ClN3O4/c25-18-7-4-6-17(14-18)23-26-21-9-8-19(15-20(21)24(31)28(23)16-22(29)30)32-13-5-12-27-10-2-1-3-11-27/h4,6-9,14-15H,1-3,5,10-13,16H2,(H,29,30)
INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214305
SCANS=2822
41.038704	199.004715
42.034389	123.533203
44.04953	415.451141
55.054245	1034.761475
56.049568	580.732666
69.069374	621.55188
70.064842	2400.326416
77.038689	159.584518
79.054459	113.850662
81.056915	28.583092
84.06472	50.040245
84.080582	7227.154297
84.090767	121.418884
84.936577	20.091751
85.089676	105.574669
86.096252	502.322296
96.080078	406.018433
98.096275	39833.972656
98.108551	532.38855
98.184448	16.664835
98.384674	18.230238
98.49086	17.367422
98.736389	25.553638
98.985054	31.379265
99.030357	33.156124
99.09269	114.757034
99.571541	15.069388
105.069595	384.890991
112.110657	82.227806
120.042274	64.171379
124.112091	388.889648
126.127861	7146.421387
126.141006	95.412025
133.065262	65.301979
138.99559	528.465088
152.025909	45.956234
161.06987	48.842487
214.041336	46.350052
262.076355	78.383194
270.068329	1537.060547
275.081787	93.655479
284.084534	62.414333
289.09552	135.785538
290.105774	2771.984375
296.032745	274.946442
299.05069	24.585302
299.058746	337.7453
311.095764	88.037857
313.030396	45.011532
314.058594	66.989319
325.064972	72.745491
325.074219	705.823975
327.070465	55.56086
327.089539	958.333618
327.096954	206.429977
328.085266	115.883057
329.088959	217.645462
343.049255	758.819824
353.069794	354.824188
371.079803	1322.401733
398.164124	416.264587
400.162811	107.259285
412.178894	1765.427002
412.972931	15.968863
413.196136	34.826656
438.011383	42.235943
454.148956	117.203461
456.139648	101.93734
456.168549	19351.693359
456.188599	54.051788
456.195557	242.351227
456.2276	14.483619
457.687469	21.337431
457.817596	40.700256
459.055634	33.622272
459.174377	13.31686
459.695862	20.507996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214306
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacrinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1
INCHI=InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3
INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214306
SCANS=2823
42.034138	205.60759
43.01865	41.424873
44.049259	440.060577
55.018211	133.733978
57.032848	131.964737
63.291267	43.935455
63.749344	42.678936
65.036568	84.913864
70.064651	25.236568
75.467049	63.89624
77.038757	1888.956665
79.054253	5034.498047
79.065147	184.394257
86.060951	228.348465
89.040947	119.051834
90.04599	542.860229
91.053909	2026.855591
93.033592	89.649597
93.069923	370.275574
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96.057327	91.756027
102.045921	211.443985
103.054192	4312.412598
103.060669	135.259354
104.061913	1327.386597
105.034164	160.632339
105.069885	11021.143555
105.078384	194.509811
105.088013	43.251137
105.161613	21.126831
105.802345	14.293374
106.211815	26.167845
107.049576	2738.000732
107.059738	94.251625
107.084373	278.049835
109.065674	262.945587
115.055237	142.578506
118.041214	2471.810791
119.060593	74.705688
120.057053	2597.999268
121.065193	4478.230957
121.074799	116.629173
123.079933	216.882339
131.046036	148.597916
131.050247	304.440033
133.065079	5818.803711
133.076126	254.324249
134.072571	7096.591309
134.083603	134.836472
135.043976	5348.307129
137.059753	174.09259
137.09552	105.477119
138.067657	291.718018
142.064331	78.295769
148.077133	66.452377
149.059555	748.744141
150.067673	21003.169922
150.080765	65.175774
152.024963	30.007593
153.091202	168.113266
154.092896	56.283031
164.083298	32.253822
165.079437	14.572615
165.09111	44099.644531
165.098816	173.264816
165.106995	407.191254
165.117172	27.035046
165.464737	46.936752
165.472824	48.612068
165.973709	42.012962
166.295502	24.26918
166.454132	31.186436
166.824448	33.479988
194.116318	58.962494
245.128754	184.400436
397.215698	52.316299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214307
PEPMASS=391.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214307
SCANS=2824
43.05426	148.646484
56.049664	381.232513
65.039062	233.259186
66.041397	75.550827
68.048965	93.313309
70.065224	399.432648
74.885963	37.852398
84.08049	2547.391113
90.043762	17.114866
91.053917	228.831482
92.048836	1601.924927
106.065536	268.985413
116.048576	79.739853
117.058632	156.73053
118.064949	648.114075
119.036293	60.134537
119.060349	35618.675781
119.073166	685.540771
119.676949	30.709446
119.683685	14.252743
120.057549	289.415192
120.192963	23.84347
127.034218	93.456429
131.06189	109.248108
131.074142	90.812447
133.038284	83.33857
133.076065	4381.918945
133.085663	72.019707
134.044464	74.373047
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143.058365	122.399986
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161.027908	49.945362
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204.113571	903.094788
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228.087311	547.598267
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237.118591	200.841949
255.103989	49.024723
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257.125641	2600.075195
351.164093	163.063583
371.144928	67.160339
371.167786	1015.45166
389.162048	162.09726
391.17392	11025.892578
391.202667	34.299618
391.231323	12.700028
392.126526	11.06528
392.639954	35.38731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214308
PEPMASS=383.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=althiazide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
INCHI=InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
INCHIAUX=VGLGVJVUHYTIIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214308
SCANS=2825
38.964088	76.338112
44.979485	156.780167
74.005814	249.101883
87.994781	77.213516
99.026344	338.250854
102.00769	69.998375
107.990295	68.07341
109.065155	106.226845
114.009445	64.447899
122.046928	52.858669
129.021484	96.204803
153.020523	38.659222
157.016739	132.366135
168.978882	113.478554
181.080978	69.235451
181.982498	47.346313
183.962601	64.65419
183.977417	61.883217
193.004105	99.608231
197.976379	126.768234
204.982849	482.884735
204.989395	100.966621
220.977234	248.322052
225.984909	53.855019
248.956711	209.257141
252.950531	81.722443
260.954681	339.974976
261.962219	661.114075
262.950684	104.365257
268.94516	425.589264
270.944305	96.336929
271.842194	17.470634
280.947021	54.742733
341.944519	84.233673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214309
PEPMASS=429.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214309
SCANS=2826
39.02314	43.244862
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42.034214	104.410294
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58.02869	275.761627
68.049629	257.159668
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70.072014	26.270624
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88.075447	4532.413086
88.08905	63.334
113.056961	16.463409
114.054741	1669.831055
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121.05085	107.11113
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127.0354	2005.314941
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127.057404	36.946178
133.0513	753.7146
133.06366	26.151562
139.035172	92.385071
145.063965	33.187527
147.05751	157.95842
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152.043625	39.377918
153.050049	50.837811
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160.062057	390.357147
167.066696	1419.373047
167.084152	14.006932
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176.057999	74.047638
188.055878	739.947754
200.092651	24.598265
201.062302	53.76833
201.06958	47.47538
228.088211	360.471893
261.10672	20.682573
287.110809	290.223816
303.144104	26.289604
313.073334	24.337584
314.115204	90.971062
314.122589	766.434998
314.131195	65.387184
315.108154	41.305992
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315.165558	27.584305
316.122498	18.227648
316.137024	340.200867
341.10675	83.768967
342.09967	51.093998
342.116455	11116.043945
342.140106	52.310066
343.114899	64.951981
343.136047	82.732498
343.207581	11.479067
343.817627	10.48937
344.437988	21.269133
411.175568	40.099174
429.184662	2288.012939
430.178436	48.472538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214310
PEPMASS=451.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214310
SCANS=2827
22.448555	11.0
25.207407	20.0
27.315737	11.0
29.92655	20.0
43.01762	198.0
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50.140629	11.0
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73.064598	132.0
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114.735069	58.0
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129.605606	11.0
142.423981	11.0
146.387329	11.0
165.093216	86.0
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223.093826	98.0
230.153641	11.0
237.110535	97.0
251.031433	78.0
256.857941	20.0
297.128113	116.0
364.098389	43.0
364.110382	118.0
427.694305	11.0
451.162354	688.566284
451.273468	51.0
452.184753	77.0
562.244568	11.0
577.81366	11.0
577.843811	11.0
592.096252	11.0
716.025024	11.0
876.671326	11.0
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987.383911	11.0
1043.533325	11.0
1070.987183	11.0
1071.02832	11.0
1192.640625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214311
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levopropoxyphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214311
SCANS=2828
24.086233	76.764267
42.033897	676.631836
44.049736	52.396568
49.876675	54.335316
56.049633	528.840027
57.97398	60.881706
58.045044	27.395414
58.04969	124.291374
58.05547	146.119537
58.065132	86048.625
58.074402	1897.661987
58.103821	14.492572
58.125404	20.723269
58.131699	13.669504
58.179852	13.087453
58.22237	20.480211
58.280525	22.45577
58.285938	223.308075
58.290436	179.055267
58.294914	11.465613
58.475548	15.006976
58.503658	18.868605
58.5177	15.628778
58.547508	11.679685
58.551685	28.591728
58.604408	39.005009
58.620483	19.096287
58.627331	20.869251
58.641476	14.045804
58.658619	11.354383
58.68214	40.687176
58.795486	11.350271
58.812691	22.836529
58.866936	17.766569
58.962139	25.397804
58.98402	16.617428
59.062569	161.876938
59.073864	95.123383
59.157372	14.130122
59.169662	10.152066
65.038338	245.364456
70.06855	20.585199
71.071564	96.727867
79.05378	156.442902
84.080078	36.868755
86.09552	84.934021
91.053955	5345.259766
91.062607	23.755861
91.068542	64.079857
103.054222	306.931396
103.062965	40.563759
105.069984	752.509888
115.055389	170.572098
117.070137	271.731567
127.054428	143.14917
128.061874	1701.424072
141.071548	93.809875
143.085373	1613.088013
165.069153	96.554344
181.099487	138.180618
182.102264	48.997456
192.094589	28.350897
208.141251	33.285324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214312
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214312
SCANS=2829
41.03812	131.880096
43.017975	296.864594
55.017181	380.858276
55.054256	85.303413
65.039337	68.633766
67.053963	311.468231
69.034416	81.83606
71.04882	92.662933
77.038284	395.802795
79.053993	800.802551
81.069633	504.658844
83.04866	705.586304
91.053886	879.309692
93.069405	960.795105
93.077988	31.249319
95.085266	375.560425
97.064842	2581.058594
101.023621	21.356266
105.06987	1327.689209
107.050354	160.227921
107.085419	460.91156
109.065453	237.118713
109.101158	78.234222
111.045425	94.999962
115.054939	110.047539
117.070442	245.342819
119.085724	900.391785
121.065918	392.757141
121.102318	185.082794
123.081146	575.301941
128.062927	80.648346
129.067719	178.325699
131.085358	587.02533
131.101654	18.542881
133.101089	317.702057
135.08078	67.224365
137.096634	20.586124
143.086243	219.461685
145.101822	254.577469
147.079895	205.195663
147.117615	163.459839
149.096237	467.870239
149.101395	11.122306
153.090698	90.909386
155.087982	52.596542
157.101715	339.369415
159.117325	137.017975
161.095154	106.833969
161.132111	103.897499
163.111084	59.483776
171.118591	241.102203
173.09613	57.109867
173.131195	73.754883
177.126816	52.27663
179.106705	111.14505
181.102051	90.0467
186.137024	66.554176
187.111252	120.231964
189.129364	115.129517
193.119766	49.924435
195.121353	30.105978
199.145065	41.727455
201.124359	103.826187
209.137634	56.347649
213.12674	31.671524
217.122467	33.297359
219.13768	82.719063
221.132309	30.065994
223.148651	105.21199
225.128281	57.115604
227.143692	45.349518
228.183319	27.907564
235.146729	37.44574
237.164398	58.872406
239.178619	131.375702
241.157547	36.048519
245.139923	50.050655
245.153458	61.90694
271.169098	52.871513
273.184998	72.661758
320.206238	32.537266
337.215881	183.682373
355.229401	77.12059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214313
PEPMASS=406.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214313
SCANS=2830
288.142151	74.218285
289.118988	54.917046
306.150146	53.999043
406.166504	220.295242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214314
PEPMASS=384.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sacubitrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
INCHI=InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214314
SCANS=2831
55.01725	250.627274
55.022305	52.139835
55.054333	62.007145
69.069878	146.369751
72.045189	84.84375
73.028671	185.605484
98.060661	182.087891
100.038078	162.120255
101.023369	378.930969
165.068207	319.737427
167.086945	612.918152
178.076782	759.310242
193.101044	1484.720581
221.132202	178.302948
266.154572	1800.319702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214315
PEPMASS=499.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1235403-62-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1
INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214315
SCANS=2832
72.997658	607.925354
100.00872	6937.762207
100.014488	79.269318
100.020668	42.1469
101.009056	131.188889
102.004379	190.301025
150.055969	21.752663
166.004913	69.380028
208.027008	40.236416
232.005035	60.652275
240.067307	56.737362
258.005066	42.970055
258.011414	54.565334
259.016388	270.498657
266.97821	71.428345
272.022308	17.057575
272.028168	75.141182
273.024811	125.832954
273.042908	100.230225
274.030975	61.571442
292.980194	68.097206
300.034241	817.752441
301.041656	7206.233398
302.029083	107.506874
302.069641	47.254623
302.150177	16.945192
303.09668	27.172169
308.999512	41.269989
316.001617	25.108192
316.005157	22.650782
320.977417	34.594902
336.010468	4437.882324
336.023499	87.216972
337.034393	34.375263
338.007874	1987.677246
338.015625	50.039951
338.024506	808.395142
338.044128	30.588533
339.00705	37.232815
339.037445	25.59623
340.025146	47.216339
357.011963	66.252975
375.02655	70.760063
383.977539	166.672363
398.028687	26.860966
499.980591	947.989746
501.473389	11.930858
501.976135	390.75824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214316
PEPMASS=401.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deprodone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3
INCHIAUX=DRSFVGQMPYTGJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214316
SCANS=2833
39.997875	16.415815
43.018127	1664.142334
57.033531	519.219604
57.070492	105.93763
59.049217	60.960709
67.05426	244.230148
69.033836	48.062355
69.070381	74.036606
77.03772	206.967834
79.053757	806.243286
81.069794	513.510437
85.064079	99.929413
91.053963	1604.748901
91.063553	52.155617
93.069443	521.30365
95.049194	82.870857
95.085815	313.332611
97.065147	73.019279
99.080612	202.732147
103.055038	35.627804
105.069679	731.233704
105.08239	42.234608
107.049843	80.064232
107.085541	1145.878296
109.065147	105.779594
109.101624	253.97345
111.0793	65.08078
115.053894	237.667374
117.069984	509.348236
119.084785	543.083374
121.064491	3348.749023
121.074142	123.25666
121.101189	201.081375
123.081955	66.380623
128.061966	329.777069
131.085068	464.054749
132.056229	252.680191
133.101761	397.331299
135.080917	1246.90918
141.069839	99.617554
143.084656	485.719635
145.064743	349.87326
145.100769	533.396362
147.080597	2712.099365
147.095718	23.761848
147.116043	98.055016
149.0961	425.58136
153.071793	103.856728
155.082397	138.173355
157.064316	100.686569
157.102783	178.420715
158.071426	193.015747
158.083511	28.597218
159.080917	694.570068
159.116287	426.041931
161.098221	258.741241
163.072464	410.473083
163.111496	140.092712
165.068756	10.844227
168.093063	269.575653
170.110275	53.563519
171.080002	4719.432129
171.092789	108.893921
171.901215	21.814054
173.096054	1758.576416
173.133362	91.31855
173.152023	13.87073
179.085419	37.588181
182.073303	37.836548
183.11499	224.453354
185.095139	267.658173
187.112823	132.987732
190.078384	63.281235
193.100845	141.400482
194.072052	20.058655
195.081421	111.685242
197.096237	227.703339
199.111725	175.399765
201.127609	179.122925
203.105667	38.720272
207.117752	96.552834
208.084854	52.113705
209.096588	434.344666
211.112747	315.489594
221.097015	172.07016
223.111053	608.970215
225.127655	285.382233
235.112045	196.494659
237.129166	180.709473
239.142746	87.266846
247.110794	84.586769
249.127213	336.989288
249.137253	49.863174
249.164276	164.277618
251.141769	1070.868164
262.133148	99.481308
263.141693	119.549843
265.157684	1978.123047
266.165009	2284.794189
276.149933	62.77742
276.15448	91.262238
285.186523	145.071335
291.171265	332.425446
292.172302	39.335346
309.182251	157.155029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214317
PEPMASS=450.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asoprisnil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(OC)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(C=NO)cc3)CC21C
INCHI=InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3
INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214317
SCANS=2834
45.033768	1404.0
58.049343	134.0
71.049728	1244.96228
75.043785	770.904236
77.037743	874.0
79.053978	1800.0
83.048286	1216.0
85.065155	729.0
91.053993	3802.961426
93.070007	3475.0
93.076408	158.0
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103.054115	775.0
105.069397	3558.623779
106.063759	311.0
107.048904	2209.0
107.084633	2024.0
109.063965	380.0
111.079674	243.0
115.055145	263.0
116.047325	434.0
117.070335	2663.0
119.085396	1351.612549
121.066322	302.278809
123.080162	786.0
125.096992	728.412231
127.054787	276.0
128.051132	102.0
129.071243	821.0
130.066193	237.783783
131.085938	942.649231
133.065689	2274.0
134.059921	7766.566895
134.091568	272.0
135.080353	13676.0
137.096512	1471.0
141.070679	514.0
143.084732	712.0
145.063614	475.0
147.079971	372.0
148.075623	558.982727
149.098145	122.0
153.070007	413.0
156.078278	678.0
157.064697	558.0
159.080414	2010.222534
160.089188	166.0
164.071259	617.0
167.086075	464.0
171.077454	335.0
173.096909	768.377808
175.112747	689.0
178.078751	188.0
181.098343	211.0
181.105377	155.0
183.093384	78.0
184.076187	1000.620667
185.096878	463.0
193.101013	546.0
194.096359	287.585724
196.12323	151.0
197.097427	681.868774
199.112396	330.0
203.088242	337.0
206.094971	284.221558
208.112167	482.0
208.124268	195.0
209.097443	305.0
209.122421	81.0
211.093933	264.0
211.111633	438.0
213.12973	228.0
216.079361	87.0
217.09845	336.0
219.117264	539.0
221.120163	1451.0
223.13652	377.411041
224.116333	310.0
229.100235	180.0
231.114975	331.818176
235.108047	215.0
235.133621	652.0
237.131317	199.0
237.163757	74.0
238.122864	1364.0
239.143707	746.0
240.138367	854.0
241.087448	192.0
245.122879	438.986481
246.106308	89.0
247.135788	730.625
248.10817	297.0
252.137527	798.0
252.152191	367.764709
256.114227	630.784424
256.134338	268.0
258.156372	238.214279
259.135895	1556.0
260.111908	328.0
261.110199	297.672455
263.125885	644.0
264.08963	82.0
264.139648	738.236816
265.158356	460.0
266.120056	204.0
270.148224	460.0
272.109894	228.0
274.122162	493.0
276.137939	2376.335938
278.113892	1545.671631
280.133179	3012.817383
284.140259	275.0
284.174316	283.928558
286.121216	210.0
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290.150574	314.0
292.135345	222.0
292.165222	284.91333
294.153778	354.0
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300.137817	324.0
300.148987	81.0
302.152191	229.0
304.131714	311.0
304.141174	314.0
306.151367	137.0
310.1604	240.0
312.136047	266.0
314.183868	132.0
315.160431	276.0
316.130249	181.0
320.175323	95.0
324.177368	201.0
327.197083	92.0
329.178711	362.0
330.147339	432.3013
337.17572	76.0
341.178467	250.0
344.166626	288.0
350.195557	145.0
354.187103	78.0
356.200989	941.20813
358.181396	524.0
368.200836	348.0
373.197296	490.043213
386.212433	1513.0
401.235474	82.0
403.210449	101.0
418.237488	2235.89209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214318
PEPMASS=388.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=urapidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
INCHI=InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
INCHIAUX=ICMGLRUYEQNHPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214318
SCANS=2835
39.023422	85.851028
42.034184	1662.067505
54.03392	1113.797363
55.017708	389.31134
55.054077	769.286499
56.049412	1592.640015
58.06522	639.894348
65.038994	109.91124
67.042282	92.172432
68.048973	377.225006
69.044739	1410.801636
69.058762	192.545151
70.065109	15430.569336
70.074127	162.774994
72.081161	174.115433
77.037712	285.040039
79.054146	182.897476
82.02858	2662.767578
82.064713	8052.822754
83.06179	259.48642
84.044212	2020.192993
84.080727	2220.407715
85.556717	11.452895
89.071091	44.326778
91.054192	499.896362
92.0495	63.842766
93.033089	119.353035
94.064293	504.809204
96.082031	209.206207
97.075699	1823.836426
98.096298	626.153442
99.092216	95.167061
104.049149	87.37307
106.065285	830.561646
107.049393	798.034119
108.044365	210.135635
108.056847	155.808823
111.055557	735.934387
111.092003	518.3302
111.099144	93.004387
117.056259	173.998016
118.06472	1029.999023
120.044365	2612.761719
120.081116	93.610619
121.064873	877.02771
122.098663	20.390812
127.049873	89.228317
131.051514	139.755417
131.061249	199.838348
131.073837	119.914444
132.044449	281.037048
133.051376	607.92926
134.059952	3302.000488
134.096664	513.79834
135.081329	508.22641
136.076859	259.666016
139.086746	3494.797119
141.06601	3039.126953
141.078156	161.820648
145.076096	301.688904
146.059982	303.314087
148.076248	1203.96582
150.091293	1659.220825
151.09726	45.541054
159.065964	103.800705
159.089355	144.66925
160.076202	240.567841
162.0914	3835.760742
164.106979	130.872574
168.077103	2067.009766
168.095367	33.776096
173.082367	91.688377
174.091995	482.797333
174.113754	167.661575
175.086349	1020.918152
175.099716	138.058167
177.086258	22.265158
177.101898	818.474426
177.111389	59.430233
177.201965	19.241619
182.095078	92.130508
189.101135	505.624878
190.022766	25.810501
190.11026	11950.387695
193.133911	406.072632
194.092026	59.215717
195.990463	35.182045
196.108063	11655.782227
196.126678	38.666821
196.312912	66.273087
202.118759	38.772907
203.120575	309.760162
204.119659	56.108978
205.13356	11565.725586
205.146194	31.851677
205.156326	83.447594
205.550003	31.911407
217.134781	181.495361
219.148758	3770.203857
219.158432	147.465607
226.137909	36.692097
231.147583	472.962677
233.156189	41.952774
233.165253	10754.027344
239.149124	580.501465
247.168259	2420.433594
276.171997	62.250423
388.234558	4848.954102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214319
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL113139 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CO)nc2cc3c(cc12)OC(C)(C)C(O)C3NCCc1ccccc1
INCHI=InChI=1S/C24H28N2O3/c1-15-11-17(14-27)26-20-12-19-21(13-18(15)20)29-24(2,3)23(28)22(19)25-10-9-16-7-5-4-6-8-16/h4-8,11-13,22-23,25,27-28H,9-10,14H2,1-3H3
INCHIAUX=ZZUSANGEAUESFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214319
SCANS=2836
51.023201	81.986343
59.04884	82.192795
77.038681	209.958954
79.054108	427.276245
103.05526	415.945679
105.069595	8231.962891
106.066238	10.894608
116.048424	72.059837
119.073097	933.889465
119.081818	75.823624
129.068893	137.928055
156.080276	474.404144
174.091446	727.923767
184.07518	551.391418
185.105377	53.304623
196.075333	59.27507
197.069427	152.937714
198.09108	229.726654
199.085693	275.242249
202.086456	1803.067261
212.095734	332.353149
214.087936	52.460922
217.097855	370.006683
230.106613	428.994751
230.122086	77.552223
238.121292	124.54715
256.132111	551.97052
258.127106	44.75893
274.121521	104.531158
274.136444	30.946096
286.122101	530.367493
289.128418	52.947063
303.149567	7110.960938
303.16922	81.219391
321.159149	6229.026855
321.180908	105.984558
393.217133	3800.841797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214320
PEPMASS=356.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214320
SCANS=2837
42.032887	69.19606
43.018707	201.300751
53.036549	69.56057
55.054401	223.407028
56.050056	207.254562
59.049187	312.070618
59.055973	91.454468
67.041519	85.284515
67.053505	96.347343
77.038162	121.650894
79.04129	239.148514
79.05381	187.967545
80.049355	1744.932373
83.049332	265.744385
91.053764	221.145065
93.057335	1993.437256
94.043137	103.065445
94.053024	308.083466
106.053566	472.295441
106.064415	401.987915
107.049782	558.766479
107.060249	10689.191406
107.07119	119.602585
108.045433	146.827423
116.04866	135.57019
119.060692	156.125824
119.070847	90.741898
120.043938	837.789612
120.056358	69.856812
120.081757	60.359024
121.040588	73.104736
121.052246	2108.225098
121.076157	4421.790527
121.087891	57.049759
123.091217	254.228729
133.076981	474.066925
134.059937	846.296082
134.083435	738.283447
135.06778	1642.357544
147.066406	56.611736
148.074875	1261.477417
149.106873	785.497681
150.093033	208.848389
162.092712	220.952408
163.086365	126.943275
254.127014	184.033997
255.136169	1852.547729
262.140656	67.933212
277.158081	85.521957
338.186249	713.818237
356.124237	40.074665
356.19693	18675.494141
356.220703	54.167095
357.170898	45.648685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214321
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chf 1255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(cc1)CC(NC(C)C(O)c1ccc(O)cc1)CC2
INCHI=InChI=1S/C21H27NO4/c1-13(20(24)14-4-8-17(23)9-5-14)22-16-7-10-18-15(12-16)6-11-19(25-2)21(18)26-3/h4-6,8-9,11,13,16,20,22-24H,7,10,12H2,1-3H3
INCHIAUX=JWRFCMVNMCTPJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214321
SCANS=2838
47.773148	10.34285
55.055557	298.40271
79.053436	249.830093
105.069519	744.402161
107.049675	394.602539
109.063545	112.342026
115.053749	166.544052
117.07093	352.317047
121.065056	521.392761
129.069916	914.922913
133.064423	572.772705
144.056198	524.590027
145.064529	920.287659
150.09021	206.201218
159.080475	631.088379
160.088104	4099.464844
161.059494	365.684326
175.097702	123.371948
176.08226	487.174866
191.106369	7526.064453
206.11792	345.830353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214322
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abeorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1c2c3c(ccc2)-c2c(ccc(O)c2O)CC3N1CC
INCHI=InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3
INCHIAUX=IJBNWYRAKMOUIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214322
SCANS=2839
35.730701	11.0
53.038544	83.0
55.987171	11.0
67.054382	247.0
94.040802	100.0
94.051468	11.0
113.095566	133.0
119.065033	11.0
141.070053	109.0
152.060226	54.0
166.077377	110.0
177.067841	65.0
177.075348	156.0
179.084061	108.0
203.086533	71.0
204.094177	157.0
205.065369	477.0
207.083328	79.0
210.063797	67.0
219.116699	461.0
223.075623	651.979614
247.109894	387.045441
312.704437	11.0
335.317963	11.0
651.499084	11.0
970.441528	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214323
PEPMASS=389.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fipexide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
INCHIAUX=BFUJHVVEMMWLHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214323
SCANS=2840
51.023201	140.0
67.051811	107.0
67.15731	123.0
69.960953	90.0
77.033287	132.0
77.038628	2059.0
77.832108	39.0
79.054382	1760.0
91.05526	118.0
91.413803	111.0
105.033386	1486.0
105.056076	103.0
134.884583	60.0
135.043915	29246.96875
135.057968	446.0
135.127304	17.0
135.176605	24.0
135.496353	37.0
135.668259	13.0
135.745102	88.0
135.763397	24.0
135.779861	41.0
135.832947	22.0
135.948288	55.0
135.966599	34.0
136.027054	11.0
136.151642	26.0
136.441345	29.0
136.63588	11.0
136.797485	26.0
136.882004	33.0
137.135696	11.0
137.496429	30.0
137.89267	35.0
138.19899	22.0
233.16568	61.0
264.115112	93.0
382.630341	11.0
488.269287	11.0
563.034485	11.0
574.70697	11.0
655.304993	20.0
1190.213501	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214324
PEPMASS=426.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carfenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
INCHIAUX=XZSMZRXAEFNJCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214324
SCANS=2841
35.692501	25.524876
42.03474	476.491943
42.035641	63.155891
44.049679	28.55349
45.034004	316.526276
56.04953	657.480042
57.035175	74.150513
58.065121	515.757019
69.033531	55.246414
69.044472	45.550301
70.065063	7908.589844
71.074356	78.957787
72.044754	78.61734
74.059776	342.482239
82.065102	161.015244
83.060631	43.969818
84.080292	587.190552
86.059875	222.772675
86.096703	188.259079
88.076904	83.496643
94.06469	128.435333
97.075691	574.76593
98.060188	93.684334
98.08387	4750.93457
98.096573	963.095337
100.075851	7732.319336
100.112335	172.616333
106.065575	36.209129
112.075279	121.955574
112.098816	137.321411
113.107407	627.079834
114.090775	76.816223
117.070992	80.994507
123.091698	103.882568
125.107193	33.937386
126.116364	162.013474
128.094894	635.461243
131.118851	90.54245
139.124039	42.727245
141.102646	69.548683
141.137848	381.321014
143.076141	25.840445
143.118042	11481.980469
143.127167	165.399078
143.135132	27.577425
144.132294	34.807163
171.149155	8954.439453
171.161774	68.620468
171.854782	21.329416
212.054184	103.89563
236.107956	486.176392
239.073944	433.546661
255.069275	56.159908
256.077759	134.418655
268.079498	1321.656006
269.092438	33.41975
296.109314	412.413116
342.116486	22.579199
426.220947	2187.76001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214325
PEPMASS=380.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crobenetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1
INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3
INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214325
SCANS=2842
43.053154	201.0
44.049171	263.0
44.051697	155.0
58.065422	523.0
65.038643	428.0
69.070496	177.0
70.064766	320.0
72.081055	491.0
77.056717	11.0
79.021317	97.0
84.078445	98.0
84.082771	91.0
86.061562	110.0
86.095856	895.0
91.053741	5419.0
91.721909	37.0
92.221977	52.0
97.103905	99.0
110.092575	151.0
126.119354	95.0
131.083649	209.0
133.065247	336.0
141.068741	173.0
145.063843	210.0
146.427139	11.0
147.077835	72.0
158.068069	132.0
159.081726	799.0
172.091644	55.0
173.088226	125.0
173.095749	227.0
173.81012	12.0
173.97374	21.0
187.113159	282.0
197.094894	79.0
201.130585	94.0
215.140762	104.0
215.811661	24.0
232.178635	96.0
244.169891	1094.549072
271.934204	13.0
272.201355	1389.851807
272.20755	454.516022
272.232147	44.0
272.429108	23.0
272.553558	41.0
284.328064	11.0
287.600189	11.0
288.194458	323.0
310.375824	11.0
316.515411	11.0
321.948151	11.0
338.951538	11.0
358.41153	11.0
380.256897	2697.0
380.274506	241.0
380.991547	11.0
381.371765	13.0
381.519012	42.0
381.531281	11.0
382.212646	16.0
385.310944	65.0
919.690918	11.0
1009.578491	11.0
1128.695679	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214326
PEPMASS=499.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1235403-62-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2c(Oc3cc(F)c(S(=O)(=O)Nc4cscn4)cc3Cl)ccc(Cl)c2)cn[nH]1
INCHI=InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
INCHIAUX=ZYSCOUXLBXGGIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214326
SCANS=2843
72.998459	624.641296
73.91449	11.516876
74.993027	48.724152
100.008774	6411.382324
153.009232	78.987823
162.960968	31.160378
166.004761	73.57798
191.021469	48.186813
232.011719	59.907246
240.065399	39.822807
258.009369	75.967171
259.019745	370.519409
266.977753	116.059807
273.019928	142.434509
274.03183	173.562958
292.981506	66.392113
300.03302	406.316467
301.028442	54.771309
301.041473	6819.680176
301.060364	60.544895
302.0354	118.806847
303.049194	41.748779
303.055756	93.458443
319.986145	59.097736
335.019714	44.758194
335.99704	44.956341
336.009644	4790.365234
336.022919	86.100662
336.037811	70.779518
337.997498	108.729424
338.007874	1878.010742
338.022919	374.235077
338.028229	499.528961
377.018524	72.420357
384.984467	272.409302
409.007538	42.428764
434.001282	107.502159
499.971832	363.845184
499.983063	668.761841
500.000916	86.446686
501.981079	573.50708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214327
PEPMASS=349.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-157 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2c(cc(F)cc2)Oc2c1ccc(OCC(F)(F)F)c2
INCHI=InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
INCHIAUX=PDIMOTRDGUQMNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214327
SCANS=2844
22.777313	11.0
51.023201	79.0
58.962479	94.0
68.025024	93.0
79.021317	102.0
81.034683	119.0
81.923576	11.0
83.028641	337.0
96.020821	132.0
110.015137	142.0
115.000954	325.0
115.017792	13.0
142.997482	314.469391
146.052902	302.0
150.044998	100.0
157.044907	85.0
161.039902	86.0
173.0401	167.0
179.03096	192.0
186.051987	220.0
186.331467	66.0
191.032318	67.0
201.032578	110.0
207.025955	895.927063
221.008575	114.0
223.005768	177.0
223.014114	11.0
233.040985	70.0
248.972763	129.0
253.061111	51.0
289.107056	64.0
300.042084	218.0
305.03656	133.0
321.024475	110.0
322.511993	11.0
332.014832	293.0
349.015503	410.72229
349.023346	184.695663
351.007721	63.0
351.146027	72.0
352.04718	11.0
390.399109	11.0
433.560883	11.0
653.167847	11.0
1033.290649	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214328
PEPMASS=340.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O
INCHI=InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3
INCHIAUX=ZSBOMTDTBDDKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214328
SCANS=2845
41.03952	131.0
42.034599	335.0
43.041454	139.0
47.869408	178.0
51.888443	146.0
54.034431	200.0
55.041645	127.0
55.054104	303.0
56.049473	1314.0
58.028976	410.0
63.023186	245.0
65.038773	784.0
67.054642	1078.0
68.013206	371.0
68.05024	623.181213
69.069191	128.0
70.028275	334.0
70.064812	1678.0
72.284126	112.0
79.054558	122.0
80.049423	405.0
81.0457	371.0
81.057304	111.0
81.07003	111.0
82.029243	716.0
82.064316	2237.0
83.023277	186.0
83.077667	140.0
84.080986	5515.0
84.088531	116.0
87.055847	172.0
89.029991	122.863205
89.03849	10306.044922
90.034073	518.0
91.053764	126.0
93.057945	143.0
95.059799	286.0
96.067963	320.0
97.039482	338.0
98.059624	128.0
107.037354	164.0
107.060104	235.0
108.017792	116.0
108.0448	216.0
108.081322	552.0
109.07486	241.0
110.023376	119.0
110.059692	290.0
111.016243	227.0
111.042183	115.0
111.055748	530.0
111.065361	112.0
112.074005	126.0
115.053413	260.0
115.817589	127.0
115.917336	124.0
116.027275	127.0
116.03479	149.0
116.049583	73466.0
116.062492	1014.0
120.068497	190.0
121.039207	1180.0
121.076233	230.0
123.053619	197.0
123.056953	206.0
125.034653	540.0
126.043549	846.0
126.104736	197.0
130.06543	172.0
132.061249	112.0
133.075729	432.0
133.084793	109.0
134.058838	687.0
134.070465	109.0
139.05011	304.0
140.059006	735.344849
142.062134	514.0
144.079498	269.0
145.074738	221.0
149.070633	970.0
151.085892	1549.854614
154.063614	604.05072
156.043457	197.0
156.074661	259.0
157.077744	268.0
158.060181	139.0
158.079926	112.0
160.058807	150.0
164.045441	125.0
164.05661	229.0
167.07045	347.0
168.078156	384.73233
170.094803	206.0
171.095398	213.0
177.065262	262.0
178.074524	116.0
178.095825	299.0
179.080811	240.0
180.076141	338.0
181.337921	150.0
182.092865	217.178574
192.077835	328.0
193.685471	123.0
194.092453	770.0
195.100418	285.0
197.069458	190.0
199.123779	313.582947
206.09317	918.0
207.099655	2218.0
212.081985	181.0
223.114975	122.0
224.081848	205.0
224.117218	166.0
238.096527	202.0
238.102783	151.0
238.132996	221.0
240.151672	154.0
266.128967	3399.159668
283.156494	322.0
295.12262	114.0
296.129883	109.0
323.150848	3354.98877
340.178284	1023.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214329
PEPMASS=322.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Oc2c3c(cnc2C#N)[nH]c2c3cccn2)CC1
INCHI=InChI=1S/C18H19N5O/c1-2-23-8-5-12(6-9-23)24-17-14(10-19)21-11-15-16(17)13-4-3-7-20-18(13)22-15/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,20,22)
INCHIAUX=XEZLBMHDUXSICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214329
SCANS=2846
28.242981	11.0
38.802002	11.0
43.018787	121.0
53.037403	66.0
58.065029	123.0
70.065681	330.0
70.076599	102.0
84.080795	431.0
84.66272	28.0
98.095955	2384.0
98.660881	53.0
112.11042	277.0
117.277466	68.0
148.112015	62.0
167.466736	12.0
169.086456	97.0
180.53302	11.0
219.314362	11.0
227.154129	85.0
244.711273	11.0
248.054199	11.0
249.937729	11.0
322.165466	288.620758
408.440399	11.0
448.96106	20.0
477.432709	11.0
602.043579	11.0
652.734375	11.0
777.98053	11.0
857.396545	11.0
926.830261	11.0
927.499756	11.0
1048.553101	11.0
1145.771484	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214330
PEPMASS=403.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214330
SCANS=2847
21.933756	11.0
34.46162	20.0
34.483753	11.0
79.025505	105.0
91.052261	111.0
93.065521	11.0
96.083572	11.0
97.065216	13.0
101.059036	108.0
119.049614	31.0
159.253082	11.0
181.869171	11.0
195.37001	11.0
250.106598	11.0
267.156158	57.0
284.381042	11.0
299.080505	11.0
352.52475	11.0
365.535187	11.0
367.230743	11.0
370.476379	11.0
403.125214	101.0
440.811798	11.0
474.92395	11.0
496.088165	11.0
528.576782	11.0
662.836914	11.0
666.821777	11.0
745.711975	11.0
787.29541	11.0
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941.731445	11.0
1030.465332	20.0
1096.592407	11.0
1099.361084	11.0
1110.093872	11.0
1130.22644	11.0
1204.539429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214331
PEPMASS=381.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amosulalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)c1cc(S(N)(=O)=O)c(C)cc1
INCHI=InChI=1S/C18H24N2O5S/c1-13-7-8-14(11-18(13)26(19,22)23)15(21)12-20-9-10-25-17-6-4-3-5-16(17)24-2/h3-8,11,15,20-21H,9-10,12H2,1-2H3,(H2,19,22,23)
INCHIAUX=LVEXHFZHOIWIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214331
SCANS=2848
42.034527	140.446991
42.040554	69.830124
44.051067	263.206696
51.022617	116.189522
53.038666	165.707321
54.034878	120.837906
55.017975	183.322952
56.049774	1096.026611
57.033226	77.432663
65.038567	851.246521
67.054008	423.448242
68.049461	1024.334839
77.038368	4763.939453
77.049828	74.189522
78.045517	406.862854
79.05468	706.967041
90.044235	101.682358
91.053871	8661.480469
92.047943	64.492836
93.0336	2010.460815
93.069679	667.865356
95.048729	3272.479492
103.054291	2846.862061
104.061859	2848.822021
105.044464	155.397461
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116.0476	114.710556
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120.088638	71.290215
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122.036591	1434.72644
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128.062851	1059.367554
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130.065216	4617.441406
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148.019562	119.622192
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158.095947	11970.87207
158.109772	207.865326
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160.075729	83.108475
160.111755	1126.6604
165.068756	357.16333
167.017517	577.602051
173.08493	197.230042
176.105484	287.275879
178.029419	78.722878
178.076965	438.291809
179.085709	1373.748291
180.105804	110.967262
181.064178	154.992218
184.042313	453.814178
186.099564	309.416718
188.050629	54.047073
190.078217	294.146515
194.027222	176.479736
194.109665	102.35817
196.086456	222.250931
204.096024	101.925499
205.100403	842.849548
206.067596	74.69545
207.066422	34.411785
207.080246	1425.695068
207.116043	89.392143
211.053986	119.30455
215.08696	197.778488
218.071304	420.882599
221.097382	251.104401
222.052643	135.873123
222.091278	195.580429
223.113205	277.530487
224.082092	549.677124
225.069458	484.367462
225.128891	82.061401
233.095795	1373.128296
234.110184	112.304535
236.10733	180.763412
239.0849	8447.21582
239.105637	368.185455
241.079163	146.122803
250.086548	170.623428
250.0961	330.763397
250.122269	630.647217
252.102509	599.483337
253.121765	197.997269
265.1203	364.157928
267.124817	1120.591675
280.131775	412.281189
282.149445	1069.722778
346.114014	428.518646
363.138092	4296.458984
363.160004	102.589676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214332
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pseudococaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
INCHI=InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
INCHIAUX=ZPUCINDJVBIVPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214332
SCANS=2849
34.953754	81.773407
39.023293	224.770752
41.038601	231.168472
42.03429	1526.089355
43.017338	70.018829
43.029011	71.256424
44.049526	1123.373901
50.015762	183.773773
51.0228	752.70813
53.038773	703.018005
54.032536	65.267693
55.01754	173.439056
55.054253	304.219849
56.049095	509.652069
57.057175	896.97821
58.065361	144.708633
59.012825	1731.209473
59.049644	121.094315
61.358929	51.709621
65.038483	4117.151367
65.043449	97.057037
66.04628	152.531326
67.041809	1397.863525
67.054199	1405.019287
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105.070137	199.283859
105.778633	28.795147
106.063911	228.506622
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107.072762	879.003601
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108.08062	4904.353516
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109.088692	158.348221
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118.041771	1591.682617
119.049011	6313.027832
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122.058479	329.012573
122.096527	4697.764648
123.079529	208.97905
125.059898	1005.681702
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134.060547	93.698479
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149.083282	64.652374
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150.109039	223.893997
151.075851	643.386841
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154.085983	1160.715454
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182.117493	35940.210938
182.132996	180.380417
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183.050919	23.362003
183.225143	15.348691
183.834564	20.196766
184.629929	20.931627
272.126862	419.465881
304.143219	27.624954
304.154663	2385.500977
304.16684	169.390869
304.175049	55.326649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214333
PEPMASS=456.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
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INCHIAUX=PKOWPNSZLDHRMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214333
SCANS=2850
37.766712	100.841431
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55.054382	1079.799316
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103.055328	46.241356
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112.11187	179.776276
124.112297	224.026886
126.127831	7320.309082
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152.026062	155.538849
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270.067627	1500.371094
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290.105316	3354.118408
296.033844	358.457733
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313.0896	91.299057
325.073486	655.002136
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327.088959	1123.52771
329.081787	122.199867
343.047394	1166.082153
353.069153	467.63504
371.0802	1696.260986
398.165344	607.984619
400.160645	199.674393
410.16684	78.463654
412.179321	1822.181396
432.201508	12.318184
454.157135	67.758957
456.14267	92.911255
456.168762	22884.205078
456.247253	44.994209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214334
PEPMASS=397.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacrinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2ccc(C(C)=CC#N)cc2)cc1
INCHI=InChI=1S/C23H28N2O4/c1-17(10-12-24)19-5-7-21(8-6-19)29-16-20(26)15-25-13-11-18-4-9-22(27-2)23(14-18)28-3/h4-10,14,20,25-26H,11,13,15-16H2,1-3H3
INCHIAUX=BMAJJBHGPUHERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214334
SCANS=2851
39.023499	54.2644
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45.034374	184.953201
55.01767	97.832504
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102.047775	84.113777
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133.065048	5985.925781
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137.05896	90.28801
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142.066559	86.517227
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148.086151	65.795181
149.059998	674.783264
150.067566	20703.140625
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150.082703	151.407532
152.045151	45.29763
153.089737	90.208961
155.07312	36.393986
159.067902	59.37323
165.015442	31.453705
165.05896	48.690784
165.091064	43527.34375
165.107025	205.180847
165.464661	40.685341
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165.813187	48.028217
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166.289978	25.715475
166.302231	14.017317
166.438828	13.50404
166.497574	19.556015
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172.074112	65.641441
180.102142	129.794312
186.095184	39.553757
194.117111	110.750801
198.089417	63.277596
245.128159	265.965546
397.209229	224.104324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214335
PEPMASS=391.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214335
SCANS=2852
42.036285	87.231255
56.049576	799.837463
56.05838	18.699459
65.0382	372.413818
68.049088	122.415726
70.064621	369.189636
82.736191	23.161407
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119.039261	85.429626
119.060104	37725.613281
119.072601	404.490082
119.139565	11.685164
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161.048721	37.709553
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224.11322	196.525635
228.08696	850.156677
229.095947	59.31805
231.111511	358.425385
237.121094	123.120476
255.111038	346.073669
257.126892	2521.48877
257.14212	34.839661
351.156982	48.160618
371.166229	1026.879761
389.160583	50.8269
391.067902	29.094418
391.132812	21.201279
391.173859	10967.258789
391.207275	11.430305
392.219727	46.581699
393.292267	20.959232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214336
PEPMASS=451.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214336
SCANS=2853
65.77317	11.0
71.917381	11.0
83.049034	47.0
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110.057976	104.0
113.060493	98.0
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121.102798	88.0
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156.68689	11.0
160.054825	11.0
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189.081451	11.0
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451.151215	169.209061
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544.481567	11.0
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603.863892	11.0
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963.330811	11.0
992.504333	11.0
999.463501	11.0
1078.650146	11.0
1149.133789	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214337
PEPMASS=429.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Larotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2nc(N3CCCC3c3c(F)ccc(F)c3)ccn2nc1)N1CCC(O)C1
INCHI=InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)
INCHIAUX=NYNZQNWKBKUAII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214337
SCANS=2854
39.022438	126.0
43.01873	117.0
58.029129	97.0
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70.0653	1837.0
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342.116333	1993.951782
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580.96283	84.0
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771.606506	13.0
840.592529	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214338
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levopropoxyphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
INCHI=InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
INCHIAUX=XLMALTXPSGQGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214338
SCANS=2855
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103.053955	373.420288
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127.054077	132.558624
128.061752	1741.995728
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141.068253	39.668011
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143.095947	24.805265
165.068253	65.666527
181.101395	172.395264
192.094055	51.149418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214339
PEPMASS=396.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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353.150696	100.007607
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394.18161	25.861019
396.193207	3267.295166
396.217194	25.778612
396.22522	19.4505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214340
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214340
SCANS=2857
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337.217926	213.629181
355.228882	34.335754
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373.241333	98.330757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214341
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214341
SCANS=2858
288.135803	21.867254
289.118652	33.516193
306.143951	57.781574
406.164978	56.150455
406.172424	43.721947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214342
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=DOBNVUFHFMVMDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214342
SCANS=2859
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214343
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016214343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214343
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327.19693	56.777435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214344
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=GJMNAFGEUJBOCE-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214344
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314.157318	169.100525
327.161896	134.217361
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368.20108	228.841949
373.202179	728.92395
386.211395	790.932312
418.235413	1519.887085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214345
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214345
SCANS=2862
39.022984	540.023071
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162.093597	140.628616
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192.067093	126.198158
207.149277	3760.189209
222.075317	321.218903
222.079727	246.719421
250.107758	9097.317383
359.162109	1691.574829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214346
PEPMASS=360.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Poskine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IDTQMAFSZYEUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214346
SCANS=2863
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121.065353	106.578545
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136.075394	199.137512
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139.46608	12.483377
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156.101364	892.63147
177.092087	384.982849
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286.143188	2851.744385
286.159393	87.664749
360.180054	2354.125977
360.209015	36.894527
361.177704	234.755753
361.567078	17.728247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214347
PEPMASS=455.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fuprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1
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INCHIAUX=HMTJIKVWJRSKMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214347
SCANS=2864
42.033379	114.4263
53.039261	133.718384
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70.065392	937.801697
81.033409	1028.326294
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115.054749	1066.127441
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117.07962	158.042862
123.044304	88.026344
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132.069962	53.479836
172.111374	101.363617
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183.093063	490.614746
193.073334	95.977547
211.087143	1704.826294
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215.154816	5006.774902
216.110519	60.739464
226.110611	80.758507
241.096405	131.580811
253.10141	69.558823
255.109924	92.569107
270.122803	106.640747
337.166962	323.447632
357.161407	282.0672
455.244904	136.344406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214348
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
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INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214348
SCANS=2865
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117.070175	1394.209473
131.047714	263.783966
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195.088989	55.946262
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212.049759	20.02141
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268.081512	266.809143
368.17688	678.481628
368.211731	38.763145
369.352448	39.833988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214349
PEPMASS=293.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ELANTRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12
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INCHIAUX=YFFIQHDMUUCCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214349
SCANS=2866
58.065216	167.800491
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207.103699	173.781357
209.120621	60.884579
222.126373	426.410065
248.144089	234.033203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214350
PEPMASS=338.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82945 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(-n2c(N)nc3c2ccc(C(F)(F)F)c3)c(OC)cc1
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INCHIAUX=RUTNWAGOFFGBCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214350
SCANS=2867
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202.059952	169.253174
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322.080322	101.170937
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338.081635	67.480232
338.111389	23537.169922
338.133392	186.73407
339.906342	14.511292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214351
PEPMASS=299.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VORTIOXETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1
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INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214351
SCANS=2868
44.050083	106.0
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256.111206	99.0
256.118744	72.0
299.154999	176.0
1001.737244	11.0
1207.444702	12.0
1286.475586	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214352
PEPMASS=510.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
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INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214352
SCANS=2869
42.034126	145.834106
44.049484	502.371643
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46.071766	21.082922
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70.06514	840.870483
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72.08078	7765.184082
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147.081467	21.665691
171.11528	27.538418
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223.111053	48.768475
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249.124649	35.514725
269.093475	39.215389
275.048035	39.041737
291.171631	35.793453
303.077789	336.249146
346.123444	36.3526
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395.106049	25.209929
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430.274597	314.314056
438.158966	129.258057
468.194458	84.404381
492.225464	186.70137
492.237518	26.585281
510.241486	2012.821167
510.266846	39.262924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214353
PEPMASS=449.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MBX-2982 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214353
SCANS=2870
44.979488	195.479172
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94.065086	728.925354
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100.021347	3979.573486
100.032364	54.914623
103.054588	93.134468
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106.065369	2183.550781
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114.03688	506.693634
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141.041214	193.731064
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148.086838	10885.623047
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176.120361	615.803772
180.058853	248.049088
180.072174	186.078964
181.079376	434.836639
182.075027	1384.662842
186.103302	1740.341309
188.118134	4353.5
190.13353	216.075821
198.10228	320.221436
200.119339	488.336212
201.115387	157.701843
204.05867	999.603638
208.092285	704.908325
211.11409	95.816437
215.126297	288.27536
217.079147	59.813232
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218.074768	5522.641602
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232.052185	61.675556
232.092056	210.615814
233.084259	346.46048
241.144135	305.622223
242.071777	59.996796
243.095947	84.672356
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244.104355	155.294052
253.144516	1273.233032
260.108002	597.434143
270.103638	534.475281
272.110199	471.324097
285.115356	498.29834
287.111298	57.68837
287.132324	24863.744141
287.152222	87.045891
288.034637	10.636072
288.477295	39.586979
288.504822	35.124859
289.128448	408.320129
298.09845	294.80899
421.180542	3089.480713
421.213684	79.495193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214354
PEPMASS=409.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3573952 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2c(ccc1)c(-c1nsc(CN3CCCC3)n1)cn2CC1CCCCC1
INCHI=InChI=1S/C24H32N4S/c1-2-19-11-8-12-20-21(16-28(23(19)20)15-18-9-4-3-5-10-18)24-25-22(29-26-24)17-27-13-6-7-14-27/h8,11-12,16,18H,2-7,9-10,13-15,17H2,1H3
INCHIAUX=YIDNWGOGVOGBSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214354
SCANS=2871
42.034306	74.287941
84.080711	12812.566406
84.090431	155.686691
84.6894	41.810413
143.063538	642.490967
257.208923	125.397423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214355
PEPMASS=371.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pivoxazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)
INCHIAUX=FTJLKTBLZOULCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214355
SCANS=2872
53.002914	63.322411
57.070076	1575.661011
78.043839	173.262665
100.019516	84.936928
104.049599	483.118652
110.99984	414.318665
129.011673	163.740662
135.995529	94.043152
138.010025	1957.724854
139.00383	402.87677
163.005753	1962.965942
165.001877	229.790878
166.004654	2027.29834
167.999496	171.744827
178.062439	104.431953
205.071503	78.102905
206.082047	345.584656
214.040283	63.408714
241.052536	34537.308594
241.069962	179.827393
241.904068	16.518257
243.081696	54.092945
243.256821	17.013277
269.046936	5209.925293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214357
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O
INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214357
SCANS=2874
45.033218	269.271942
71.012474	94.251434
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150.030731	412.594696
152.01062	371.280975
153.055771	221.054916
159.043106	117.165421
162.031586	539.095032
175.038666	146.633881
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191.03331	423.13858
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193.04921	578.095337
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202.022995	117.520073
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207.030441	165.49382
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216.038925	127.197395
219.069199	339.161011
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237.040604	233.168732
245.045868	130.5569
247.059677	262.097473
252.059601	115.017204
263.055573	153.828842
275.054871	77.479927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214359
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214359
SCANS=2876
29.520536	132.0
43.029274	139.0
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51.100998	11.0
58.064301	211.0
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120.044388	7723.0
120.051361	76.0
120.059967	25.0
121.264168	32.0
121.440643	11.0
135.077682	619.0
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145.039627	1364.130493
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162.066299	3546.635254
162.817154	23.0
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214.186234	62.0
254.076828	104.0
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296.08136	91.0
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298.231049	50.0
399.166595	200.0
447.892944	11.0
705.651062	11.0
1050.942017	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214360
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214360
SCANS=2877
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245.143158	39.097965
246.12883	18.076101
246.160278	31317.035156
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247.991302	13.423952
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270.093628	210.431946
289.166412	1323.531128
289.187988	23.655228
558.252808	220.944016
558.25885	29.664492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214361
PEPMASS=332.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nip 502 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OC)ccc(CNc2c(Cl)c(=O)[nH]nc2)c1
INCHI=InChI=1S/C14H16ClN3O3/c1-3-21-12-6-9(4-5-11(12)20-2)7-16-10-8-17-18-14(19)13(10)15/h4-6,8H,3,7H2,1-2H3,(H2,16,18,19)
INCHIAUX=MLZKFBZEYADEIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214361
SCANS=2878
54.715122	11.0
62.875423	11.0
82.543793	11.0
82.772263	11.0
106.155846	11.0
144.512543	21.0
155.104889	129.0
161.018494	103.0
215.26561	11.0
329.097443	20.0
615.89801	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214362
PEPMASS=374.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214362
SCANS=2879
42.034237	115.24292
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216.138641	114.430458
217.121094	324.964539
217.144379	62.561619
218.134186	529.689758
219.125183	66.999161
232.133377	2417.027344
234.150375	46.780941
246.146957	137.339111
310.16214	76.382256
313.149017	71.630486
324.177002	390.053314
326.154114	89.250259
328.168488	30.561049
340.166199	93.403542
341.177734	969.660278
356.202271	29905.480469
356.225403	155.477631
358.148315	18.114056
374.210693	430.223145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214363
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
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INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214363
SCANS=2880
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204.065704	108.589577
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295.073456	121.971977
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305.094391	77.089607
323.093292	18.575197
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399.140778	87.83448
416.147949	16.878345
416.163239	2491.798584
416.184265	48.153503
417.195709	19.88496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214365
PEPMASS=456.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-1015 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1
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INCHIAUX=BSPMYKLEFGUTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214365
SCANS=2882
41.03965	34.279102
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205.102371	170.074448
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231.112015	74.865868
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300.174377	1598.726318
317.20108	50.550159
456.210754	23.180256
456.264435	10272.852539
456.288269	148.251358
457.625061	17.007288
458.267334	12.580975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214366
PEPMASS=431.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzthiazide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1
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INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214366
SCANS=2883
63.995457	51.269039
65.038902	230.995361
91.033722	84.351196
91.054367	16495.246094
91.063034	124.95237
92.147446	12.693306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214367
PEPMASS=435.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGD-8243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1
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INCHIAUX=VTANGSDRFFLTSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214367
SCANS=2884
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162.056183	129.872269
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172.03511	153.94516
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435.128876	83.764969
436.126068	78.90419
436.567749	22.475361
436.580231	22.23217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214368
PEPMASS=431.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1
INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214368
SCANS=2885
43.017437	261.149109
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361.071442	140.678284
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389.090607	341.874908
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390.604156	27.781748
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390.879059	15.955401
391.453064	14.776892
413.068481	213.255173
431.079163	1779.979858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214369
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O
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INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214369
SCANS=2886
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247.062653	232.337189
249.074249	98.0
263.056793	65.0
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371.074951	11.0
606.250061	11.0
999.628845	11.0
1012.701416	11.0
1042.830933	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214370
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143690-42-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1
INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2
INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214370
SCANS=2887
38.022251	50.237724
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42.040283	337.701324
42.055901	45.1432
44.05555	4272.773438
54.038609	89.456169
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81.072502	189.644379
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94.066353	1987.319702
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98.097694	38239.199219
98.10965	204.621979
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100.077202	209.132004
105.036011	135.174347
105.070633	210.740585
108.043243	47.506413
108.081245	171.294266
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109.053192	1458.749146
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115.05455	76.686569
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120.081467	94.391273
122.060783	7197.482422
125.024857	232.397949
133.029602	657.921875
135.044312	165.974228
147.044449	81.359314
148.075272	141.946014
150.091354	3887.875244
150.106567	30.202374
151.039978	191.749023
153.017822	1172.888062
207.148788	4835.683594
209.066742	89.722374
221.100006	136.499542
222.07637	490.693237
250.107849	9539.375
252.121063	61.337402
359.161041	1697.963135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214371
PEPMASS=360.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Poskine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1
INCHI=InChI=1S/C20H25NO5/c1-3-17(22)24-11-14(12-7-5-4-6-8-12)20(23)25-13-9-15-18-19(26-18)16(10-13)21(15)2/h4-8,13-16,18-19H,3,9-11H2,1-2H3
INCHIAUX=IDTQMAFSZYEUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214371
SCANS=2888
20.419744	168.0
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286.15451	185.197403
309.949707	11.0
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503.101532	11.0
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639.264221	11.0
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767.160461	12.0
955.922363	11.0
1047.542969	11.0
1206.4021	177.0
1249.622559	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214372
PEPMASS=455.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fuprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1
INCHI=InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2
INCHIAUX=HMTJIKVWJRSKMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214372
SCANS=2889
56.053612	108.080032
58.069427	80.101501
70.067902	738.206848
81.035789	815.396179
83.062126	99.22628
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91.055077	344.075317
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113.109077	74.175735
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115.331566	64.830315
117.070618	10867.15332
117.08007	88.056824
117.087044	21.602043
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118.043938	11.57778
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123.043228	72.089371
124.100372	1417.367554
129.069199	155.764236
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225.103958	41.856403
237.104309	92.859421
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255.11171	301.330566
267.110687	32.168518
337.167267	130.272644
357.160004	325.381653
455.242493	183.446091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214373
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214373
SCANS=2890
42.040447	359.0
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70.06794	6002.0
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790.336487	11.0
967.553528	11.0
1018.748108	11.0
1041.984131	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214374
PEPMASS=338.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82945 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(-n2c(N)nc3c2ccc(C(F)(F)F)c3)c(OC)cc1
INCHI=InChI=1S/C16H14F3N3O2/c1-23-10-4-6-14(24-2)13(8-10)22-12-5-3-9(16(17,18)19)7-11(12)21-15(22)20/h3-8H,1-2H3,(H2,20,21)
INCHIAUX=RUTNWAGOFFGBCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214374
SCANS=2891
43.023621	53.515915
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252.074936	217.041946
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280.069153	399.051697
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338.093475	123.532745
338.110992	23905.804688
338.133575	199.582428
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339.1026	119.829811
339.143158	39.118267
339.200806	25.932276
339.718048	18.79858
340.012573	14.991343
340.357819	13.83156
340.678314	14.889986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214375
PEPMASS=299.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VORTIOXETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1
INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214375
SCANS=2892
41.044605	45.352501
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209.116409	15.623147
213.061127	727.60199
213.069992	41.396114
223.135941	41.761353
226.066879	16.180092
227.07843	48.570164
228.081421	32.418507
228.089554	29.931229
229.092285	80.334419
239.074997	58.284496
240.083939	264.852875
242.098434	333.241608
254.102173	57.00975
256.115234	2867.037109
256.128479	27.043745
256.137756	64.480331
258.110382	23.59656
270.119965	63.483837
282.130798	31.214231
297.135132	65.337257
297.142456	464.030853
299.157959	4428.104004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214376
PEPMASS=510.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)
INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214376
SCANS=2893
23.448589	21.492044
42.040379	190.059326
44.055504	1410.303223
56.053402	172.540359
57.062412	225.495529
70.068176	804.523987
72.002686	15.822534
72.08358	9698.286133
72.09304	81.015419
73.946861	13.621872
91.056572	104.193382
127.054512	147.93364
129.070023	482.140991
147.080124	97.653549
155.063263	51.609375
187.015686	96.634933
205.099014	36.566666
219.081375	19.086809
225.031021	171.442017
249.127365	92.025002
289.056946	59.7649
291.178925	48.423183
303.040009	19.192991
303.078613	453.140289
353.191345	15.834256
367.074036	30.822525
368.08075	39.5816
395.097931	42.932606
430.263336	95.425964
430.269287	127.60598
430.275635	195.166306
431.278107	228.607864
438.161407	83.842041
468.19635	31.525337
492.226013	147.309036
510.239868	2397.325439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214377
PEPMASS=371.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pivoxazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)
INCHIAUX=FTJLKTBLZOULCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214377
SCANS=2894
52.03093	60.804485
57.074154	2088.188477
77.041527	429.869659
104.051468	278.577606
111.001358	901.181824
130.03981	192.003021
138.010132	1716.570679
163.005737	1686.850586
166.005722	2319.964111
168.001419	260.075287
205.078445	225.734985
241.05246	39348.75
241.071945	189.656433
241.086624	41.174797
241.503174	18.099266
242.928879	18.154078
269.046509	5988.925293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214378
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214378
SCANS=2895
86.061714	529.545288
92.051598	307.554749
95.086052	43.376682
104.071518	2811.57959
118.053703	255.381454
120.045403	4673.075684
135.080948	450.120026
145.039383	977.5
162.066055	2866.447021
296.10498	2044.608276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214379
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214379
SCANS=2896
91.055351	125.372131
99.019753	279.76947
117.056808	162.672089
118.064949	336.176056
127.052063	215.016296
130.070221	93.343033
131.072983	479.470642
139.088638	99.902618
144.084366	169.986023
146.096497	11726.451172
146.110443	199.183548
165.103134	137.670944
244.145538	1259.769775
246.160202	28795.513672
246.180695	274.282074
246.616486	10.76329
289.164886	1698.449829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214380
PEPMASS=374.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214380
SCANS=2897
103.055481	26969.277344
109.046028	734.528564
123.060829	52968.140625
136.051788	7641.660156
136.06398	45.152454
149.077011	75.717155
152.087067	9183.412109
357.205566	8112.42627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214381
PEPMASS=293.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ELANTRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12
INCHI=InChI=1S/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3
INCHIAUX=YFFIQHDMUUCCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214381
SCANS=2898
25.738646	11.0
37.935162	11.0
41.725529	119.0
56.559128	11.0
58.070301	198.0
83.37336	11.0
84.082649	183.0
91.053856	108.0
98.954025	11.0
116.063393	92.0
117.058716	68.0
125.628082	11.0
126.997826	11.0
141.066727	182.0
161.083679	49.0
180.089981	82.0
183.546158	11.0
186.129837	81.0
187.456406	11.0
192.082138	111.0
196.781754	11.0
206.098907	79.0
207.105667	341.0
222.128342	227.0
248.145599	74.0
263.806244	11.0
293.05127	84.0
324.574158	11.0
350.445709	11.0
365.360809	11.0
423.34613	11.0
527.168701	11.0
655.584717	11.0
661.808411	11.0
870.179749	11.0
990.453491	11.0
1001.198669	20.0
1004.521118	11.0
1035.722168	11.0
1054.89624	11.0
1118.699829	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214382
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214382
SCANS=2899
39.029461	148.787521
41.045021	344.564636
45.051582	18.567131
56.053612	58.271946
58.068882	380.154846
77.040421	383.754456
82.043007	46.604343
83.061943	196.061844
91.055756	48.127106
94.041428	728.809937
95.062943	66.709389
104.050171	644.598022
108.043739	62.741257
109.052887	229.490402
109.061531	56.030518
110.041008	250.837738
115.054138	65.312408
117.070213	72.157883
119.035774	780.430115
120.043373	46.907269
121.051231	998.367126
121.062248	41.5229
122.043152	33.117523
122.071167	208.313095
132.055588	667.224976
132.081207	151.068817
134.057938	59.939327
134.071457	168.502213
135.050339	71.413177
135.055511	588.636353
135.066956	323.296631
136.050537	48.002136
136.061707	3180.360352
136.074509	22.366081
138.035355	2130.093262
138.983795	18.079473
141.997543	11.916806
144.080795	989.252747
144.092209	46.296726
147.06572	97.070969
148.019852	60.133877
148.062073	928.038391
149.08226	2645.984863
149.094223	25.258636
150.035385	59.055588
159.067154	531.716797
162.069473	140.220627
164.053986	33.119125
173.066956	39.624001
175.809036	27.433762
175.994659	45.66695
176.092941	34779.660156
176.109161	257.202301
176.867691	24.593075
177.246964	10.209628
177.33226	13.716531
178.625519	23.181589
185.056549	56.442059
186.078568	50.366474
187.06311	53.1115
187.078445	15.391184
188.048691	95.659988
204.06813	260.788727
232.062439	143.608627
234.073669	24.007202
241.048996	73.703415
241.076935	5513.75293
251.062653	89.785187
252.058426	44.116989
252.069763	1752.772461
270.111237	61.675865
279.093262	55.73584
281.108643	2868.862793
281.131714	31.043148
294.070404	78.475914
295.069153	186.831238
295.108673	136.565384
305.091278	28.262339
306.081696	47.291683
323.098999	76.603043
323.10495	492.980682
325.104279	45.326488
371.108246	12.57694
387.122711	200.074036
416.162781	2654.255127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214383
PEPMASS=456.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-1015 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1
INCHI=InChI=1S/C29H33N3O2/c33-21-32-18-13-25(14-19-32)29(34)30-15-20-31-16-11-24(12-17-31)28-26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)28/h1-10,21,25H,11-20H2,(H,30,34)
INCHIAUX=BSPMYKLEFGUTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214383
SCANS=2900
41.045708	90.096977
42.039989	126.532806
44.055534	1149.510986
45.039101	742.886169
54.038818	80.515343
55.05788	133.318451
56.053516	1045.504517
58.033066	112.551933
60.048668	106.607269
62.062481	237.915939
67.045364	61.640636
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68.052612	1180.229004
70.067406	152.020096
72.046745	229.494339
73.078072	57.382515
77.040871	110.07357
78.036263	63.618515
79.055977	98.569328
80.05159	90.487381
81.059204	201.957382
82.067146	1508.902954
83.050186	65.87281
84.082672	3498.391846
84.851868	21.693027
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103.055473	106.984642
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108.081795	65.775352
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110.059479	97.757774
110.084618	536.995422
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111.070099	46.276375
111.092461	1605.140869
112.076447	11413.78418
112.098854	41.17717
113.07325	29.363344
115.055397	61.905407
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120.082336	179.754562
122.060257	968.134399
122.097359	83.767723
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123.093491	58.330677
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126.09166	168.251678
129.071533	234.884674
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138.103989	38.328293
139.086761	15917.058594
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139.102478	64.059052
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140.070694	52.685268
141.071304	109.241966
153.068985	32.969887
153.102417	128.021683
154.110107	144.055252
155.117874	2707.049072
155.134399	90.752808
157.095261	97.261909
165.102112	68.690735
166.085556	125.19577
168.089142	30.017282
179.086334	79.169632
181.097107	44.832409
182.091019	55.242374
182.095337	228.857162
182.102936	54.659882
183.079575	35.321144
183.112595	31656.425781
183.125748	99.540817
183.147003	22.436703
184.029861	24.140543
184.107162	60.120777
184.198349	34.472179
191.084717	689.344055
203.084122	59.441105
205.10141	245.174973
207.119324	60.480648
212.139816	643.180603
215.085449	50.722591
216.093994	100.642342
217.100494	153.247543
219.116272	19.588383
229.098267	136.477905
229.105759	38.480595
230.105255	126.260742
231.11673	162.535522
242.107529	91.098312
245.131409	287.802032
257.132141	80.863914
274.158875	9514.868164
274.172516	87.77356
275.180115	52.87991
275.744263	19.873281
300.173981	2070.817871
316.195679	41.676579
317.199585	40.641865
456.244324	161.425049
456.264557	12713.576172
456.287231	32.256664
456.306213	33.791203
457.834259	21.278002
458.717133	19.16881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214384
PEPMASS=431.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzthiazide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1
INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214384
SCANS=2901
63.026138	17.827578
65.041359	311.942322
91.038773	54.798599
91.049049	60.412453
91.055519	17615.78125
91.066818	108.88575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214385
PEPMASS=435.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGD-8243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1
INCHI=InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-14(7-5-13)31-19-15-8-3-12(10-17(15)29-11-30-19)18-16(21(25,26)27)2-1-9-28-18/h1-11H,(H,29,30,31)
INCHIAUX=VTANGSDRFFLTSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214385
SCANS=2902
77.039375	78.020775
93.058228	430.355621
95.031982	120.815224
115.035652	95.098022
125.021507	73.561386
142.046494	895.194946
145.025864	1042.444458
162.052139	279.984161
168.067902	32.928719
172.03775	146.856796
202.046799	106.437103
222.049423	139.747879
229.058777	63.645191
247.049911	42.285931
264.072693	19.954248
274.056824	15.352635
395.083435	30.19215
415.096344	232.333054
435.062469	78.169128
435.08255	56.986961
435.104187	28414.208984
435.131042	201.270966
435.142914	17.215551
435.726257	16.258461
436.089935	116.448524
436.381805	21.834887
436.554718	12.763412
436.696869	22.980631
436.725372	10.751581
436.86795	16.607985
437.328705	10.478587
437.47522	21.557737
437.721619	28.001427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214386
PEPMASS=449.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MBX-2982 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214386
SCANS=2903
44.984901	288.605011
53.043858	137.86409
55.058079	67.255203
56.053215	278.889038
65.041801	105.71891
67.057915	69.119598
68.052513	664.839294
69.046722	82.145576
70.068329	120.415237
70.997528	1629.403198
72.005959	95.140617
72.992416	112.231682
73.013107	356.477905
77.04081	224.24231
79.056702	217.051682
80.051651	1128.492798
82.066925	1243.769287
83.07679	99.907982
85.01252	440.984131
92.050766	402.067474
94.066254	604.0271
95.061478	86.953773
97.012283	911.194275
98.007629	810.826965
99.015816	148.362198
100.022736	3535.668945
103.056183	92.208061
106.065895	2225.720459
107.04837	155.169266
107.061295	1693.629272
107.071762	172.40564
108.081772	305.877441
109.077271	282.727722
110.006035	77.976753
111.027412	225.285141
112.0224	1851.470581
114.038002	257.984711
117.058029	330.41861
118.065742	709.86615
119.061386	208.035568
120.080467	622.516052
121.062843	162.239944
121.077187	748.779968
122.07132	1351.852539
123.025841	72.869949
123.067238	136.843307
123.092842	85.447624
124.021973	181.187195
124.086975	1509.92981
125.028763	683.003601
125.071854	340.107574
126.037643	10323.544922
126.050797	110.11544
128.051941	70.218086
130.064819	877.415405
132.079834	262.696411
133.063431	108.608711
134.071503	2135.918701
135.054169	110.373444
135.079224	6604.745605
135.090408	196.309189
136.021591	306.099304
136.07579	154.407547
136.09996	228.850388
137.029266	918.206421
138.037415	3065.61792
138.047119	106.017593
140.052887	3525.36377
141.048126	126.783325
141.06073	243.695755
144.053513	96.358589
145.075729	304.240173
147.079117	396.914856
148.087051	8321.847656
148.099182	114.667206
148.112564	61.310642
149.029495	282.702576
149.08226	175.50296
150.037567	309.688568
150.102859	1715.141602
151.119385	84.235481
152.053055	2020.521484
154.069427	171.537704
158.073639	73.926125
159.079468	148.626511
159.091507	231.617554
160.685425	64.253883
161.1082	220.657608
162.036728	176.628326
162.102661	4024.668213
163.031067	64.634285
164.05307	4052.095459
164.062439	96.945908
164.069916	67.469032
165.048294	1112.801147
165.061768	413.179718
166.068466	2597.304932
167.081711	99.706947
171.07518	92.414795
171.07933	58.688145
171.092316	302.537354
173.094986	177.814651
174.10257	1466.40918
174.111038	131.732773
176.117981	1114.358398
177.04776	58.977764
180.072113	100.910019
181.06781	201.442719
181.078125	799.514526
182.067261	95.686081
182.08371	62.955574
186.103683	1077.987793
188.11792	4299.645996
189.033554	167.374649
189.114456	125.041443
189.134384	63.838512
190.134537	383.374146
191.064545	99.464493
198.101776	208.426331
200.119263	452.881378
204.058472	909.636963
206.074112	476.316986
208.088959	367.039734
215.130768	559.337463
218.074615	5903.907715
225.110535	72.234825
227.062759	66.241417
230.07663	151.190475
238.120804	72.546768
241.146484	187.104752
243.094818	142.700638
244.09053	3162.446533
253.14537	841.353271
258.106476	165.652725
260.108246	899.120422
260.120789	134.142532
270.105743	519.291626
272.08548	98.39212
272.108215	62.087433
273.117737	334.605682
275.134308	62.45586
285.116608	373.373444
287.132965	20802.134766
287.151184	159.237976
288.125122	185.405014
288.152466	162.270309
288.170349	60.481789
289.13092	686.7099
298.101013	300.038574
421.181	2855.298828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214387
PEPMASS=409.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3573952 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2c(ccc1)c(-c1nsc(CN3CCCC3)n1)cn2CC1CCCCC1
INCHI=InChI=1S/C24H32N4S/c1-2-19-11-8-12-20-21(16-28(23(19)20)15-18-9-4-3-5-10-18)24-25-22(29-26-24)17-27-13-6-7-14-27/h8,11-12,16,18H,2-7,9-10,13-15,17H2,1H3
INCHIAUX=YIDNWGOGVOGBSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214387
SCANS=2904
26.04055	10.490598
42.040554	121.282074
46.19252	26.189718
55.058201	190.333481
56.054237	373.997894
84.082611	22235.689453
84.091797	451.97348
143.063843	781.738403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214388
PEPMASS=431.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1
INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214388
SCANS=2905
44.019054	594.304749
105.046356	432.270416
108.043785	90.469948
112.022995	482.718201
117.044365	175.039536
122.006355	3170.390381
122.025192	78.64904
125.006302	213.820038
134.005615	299.729065
136.022552	197.418884
140.017303	525.853516
149.01709	2857.159424
151.036789	449.731537
159.039261	142.97789
164.016464	97.485176
166.045883	264.092194
167.026398	1406.841675
171.041626	2518.516602
173.022003	86.089508
176.028091	4708.531738
177.794495	40.352024
186.051712	162.103394
196.032501	86.244034
196.041306	57.274704
198.054642	97.137482
213.061264	87.944725
214.047455	11013.194336
214.062439	198.632584
241.061264	152.814423
362.058624	340.303619
388.98056	34.19368
389.067902	48011.0
389.090057	398.318054
389.219269	33.317482
390.438873	38.831814
390.468994	19.808861
391.532562	12.59067
413.071869	346.767944
431.078827	2247.706543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214389
PEPMASS=453.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-517 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1
INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214389
SCANS=2906
23.908766	11.0
29.88534	11.0
57.327011	11.0
63.601429	11.0
68.12262	11.0
69.072113	123.0
70.721153	74.0
74.920738	11.0
80.956223	39.0
83.05246	115.0
137.097244	104.0
156.066223	129.0
163.430374	11.0
181.075623	96.0
209.058701	11.0
209.949844	20.0
213.120438	11.0
266.178864	134.0
321.029968	11.0
339.998932	11.0
359.09256	117.0
374.058014	11.0
390.231293	11.0
391.277588	50.0
429.260986	11.0
453.477875	11.0
473.589539	11.0
501.482391	11.0
513.896362	11.0
517.705933	11.0
731.988892	11.0
735.733032	11.0
827.08374	11.0
857.034851	11.0
1207.853638	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214390
PEPMASS=383.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNO-Moxisylyte [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CC(C)(C)SN=O
INCHI=InChI=1S/C19H30N2O4S/c1-13(2)15-11-16(25-18(22)12-19(4,5)26-20-23)14(3)10-17(15)24-9-8-21(6)7/h10-11,13H,8-9,12H2,1-7H3
INCHIAUX=KHAWQRZRRJLHHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214390
SCANS=2907
55.993668	11.0
59.235531	11.0
83.086815	82.0
191.546982	11.0
235.883453	11.0
250.16362	55.0
267.119324	184.0
327.142822	65.0
341.529755	11.0
384.204712	113.0
451.353241	11.0
476.629547	11.0
505.401062	11.0
558.013672	11.0
604.318115	11.0
895.415649	11.0
977.133057	11.0
1042.546997	11.0
1150.590332	11.0
1188.900146	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214391
PEPMASS=365.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3319231 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cnccc1
INCHI=InChI=1S/C16H24N6O4/c17-16(18)20-7-2-1-5-13(23)21-10-14(24)22-12(8-15(25)26)11-4-3-6-19-9-11/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
INCHIAUX=CQDWPOURVPAZAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214391
SCANS=2908
38.970463	31.881828
39.030506	11.723525
43.023624	12.393353
43.026752	21.855673
46.070583	30.423025
59.052723	12.641872
59.064053	30.866507
83.051033	11.654914
95.08712	19.175886
97.066551	16.300997
99.044281	14.751842
107.048676	17.516186
122.069107	14.673325
123.042236	37.11565
123.079468	17.999359
124.012924	11.780824
150.064819	13.284554
163.075836	17.161854
177.089752	13.42057
179.104309	13.038399
193.08255	66.836929
207.098953	18.231602
209.077118	16.125118
217.121597	19.634253
223.094299	19.623022
235.094604	14.079666
235.131439	14.868917
237.109314	17.836601
249.107346	15.814532
251.124527	27.013262
277.179657	14.723657
293.137207	11.32433
305.132599	11.862304
305.170868	12.490901
307.151337	23.825483
347.184662	12.831379
365.136719	10.065523
365.155945	28.163445
365.19281	87.480591
367.170563	25.569897
367.213013	22.096046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214392
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O
INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214392
SCANS=2909
30.826204	74.0
43.018936	109.0
44.954205	100.0
55.017315	134.0
57.033241	243.0
59.83535	11.0
61.028198	88.0
62.36422	11.0
65.036591	42.0
66.041061	95.0
67.053902	226.0
68.997543	74.0
69.034073	103.0
77.037537	110.0
78.320724	70.0
80.027054	102.0
80.055153	81.0
82.041763	177.0
82.617455	43.0
84.675827	11.0
85.040421	74.0
87.046501	124.0
91.053848	512.0
93.138321	11.0
94.002777	114.0
95.01355	82.0
95.048759	84.0
102.046631	72.0
102.0625	122.0
102.870132	61.0
103.054634	363.0
105.036064	183.0
105.995018	11.0
106.009567	80.0
107.04866	121.0
110.046356	105.0
119.049042	321.0
120.686485	25.0
121.024902	99.0
121.038727	78.0
122.036057	167.0
122.126297	29.0
125.059631	136.0
128.061539	114.0
131.009155	65.0
131.048737	455.0
133.028488	164.0
133.03392	47.0
135.008514	88.0
135.035889	43.0
136.014084	203.0
139.034668	83.0
140.790253	17.0
141.030746	84.0
146.030701	144.0
147.047226	89.0
150.031052	541.0
150.601379	14.0
152.007828	87.0
152.040741	197.0
154.026398	63.0
159.005325	86.0
159.044937	306.0
161.057739	49.0
162.029892	69.0
163.04509	93.0
164.047012	209.0
166.026703	77.0
175.040695	272.0
175.075439	82.0
176.046829	431.0
177.016541	574.345642
177.06778	40.0
178.034653	159.0
180.005783	117.0
180.075317	75.0
181.050598	612.0
187.035309	52.0
190.028549	82.0
191.032623	386.0
192.077866	73.0
193.051727	351.0
193.713882	25.0
194.016327	260.0
195.064972	83.0
196.398743	12.0
197.046295	677.0
199.048904	112.0
201.054855	56.0
203.032822	92.0
205.049911	555.991333
206.02243	125.0
209.042969	216.0
211.023254	90.0
216.044785	201.0
217.043213	102.0
219.030716	100.0
219.066971	187.0
220.940903	57.0
221.045181	320.0
222.648407	27.0
223.022903	362.0
223.032913	60.0
223.058716	130.0
223.075134	67.0
225.7715	11.0
229.047073	117.0
230.022675	55.0
232.03511	96.0
233.045456	453.282623
235.064178	109.0
238.045044	73.0
245.04335	282.0
247.057724	180.0
248.673019	43.0
257.510345	24.0
263.051819	180.0
264.771515	47.0
275.053162	311.568634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214393
PEPMASS=360.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Poskine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(C(=O)OC1CC2C3OC3C(C1)N2C)c1ccccc1
INCHI=InChI=1S/C20H25NO5/c1-3-17(22)24-11-14(12-7-5-4-6-8-12)20(23)25-13-9-15-18-19(26-18)16(10-13)21(15)2/h4-8,13-16,18-19H,3,9-11H2,1-2H3
INCHIAUX=IDTQMAFSZYEUKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214393
SCANS=2910
39.02393	121.301338
42.034252	716.882385
44.049671	378.518768
53.039776	234.318176
56.049606	109.533195
57.033604	10280.837891
57.043121	105.408646
58.027748	97.899895
65.039124	103.43412
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70.065025	1620.882935
72.045044	389.454437
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77.044426	125.398354
79.053909	1257.117554
80.049774	325.303406
81.033737	1247.007935
81.069374	394.331604
82.064949	1897.158691
84.045731	361.487122
91.054199	199.759903
94.065208	1506.522583
96.044556	839.921265
96.080719	1050.619385
97.051788	2946.454346
97.063789	433.005554
102.047241	158.097015
103.039482	62.897839
103.053917	32628.953125
103.068039	63.130726
103.243065	27.968348
103.752342	34.601646
103.836136	25.565878
103.920624	46.693214
107.04866	376.955994
108.080093	399.823212
110.059837	1458.258057
110.09597	3019.882324
120.080627	949.322388
121.062454	191.95668
121.067047	88.16787
131.048874	1358.89624
136.07637	71.799797
138.09137	16407.884766
138.104324	162.631241
154.086121	198.497421
156.10202	497.239075
177.08931	320.829376
286.144104	2619.752686
360.181335	2324.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214394
PEPMASS=455.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fuprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1c(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc21)c1ccco1
INCHI=InChI=1S/C28H30N4O2/c33-26(27-13-7-21-34-27)14-16-32-25-12-5-4-11-24(25)29-28(32)22-31-19-17-30(18-20-31)15-6-10-23-8-2-1-3-9-23/h1-13,21H,14-20,22H2
INCHIAUX=HMTJIKVWJRSKMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214394
SCANS=2911
26.124289	20.0
42.034676	96.0
45.176674	11.0
58.065163	112.0
70.065674	174.0
81.033379	87.0
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85.076637	103.0
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115.054741	347.0
117.069862	2205.0
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119.076904	134.0
124.099655	252.0
130.072449	55.0
130.926468	29.0
135.119858	11.0
145.075058	144.0
145.090195	21.0
158.099564	127.0
172.112183	96.0
183.089066	165.0
184.010422	11.0
200.131714	125.0
211.080292	126.0
211.088852	231.0
211.098541	63.0
215.152908	819.103394
216.33345	13.0
223.079819	96.0
237.100922	87.0
255.109024	69.0
282.123627	88.0
357.159637	221.0
413.956146	11.0
455.242157	57.0
534.412964	11.0
748.613586	20.0
809.304749	11.0
809.894653	11.0
1276.690918	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214395
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214395
SCANS=2912
26.447386	57.625393
42.034622	1502.569214
55.01828	1135.081177
58.065262	257.476349
68.048462	86.30864
70.053444	103.9543
70.065216	61553.34375
70.075493	698.567139
70.307892	54.342617
70.312759	63.382755
70.500137	35.860466
70.630165	22.549456
70.692154	38.145947
70.766617	27.34417
70.818153	32.457691
70.830635	28.748096
71.061127	177.512314
71.485428	43.993607
73.319374	66.997292
82.064964	240.829865
83.060913	182.193253
91.054787	211.034073
97.073593	166.264496
98.083855	6848.248047
101.106728	157.978683
111.090858	197.857025
112.099045	140.561462
113.068222	18.274878
113.10717	38597.6875
113.118607	333.185272
113.416382	25.287701
113.423073	15.354021
113.472321	38.873356
113.642509	17.956171
114.104637	581.876465
115.052811	228.402725
117.069801	1262.798462
121.011078	92.763206
131.049118	144.320465
136.023117	285.466248
146.059586	108.576721
162.037888	157.271454
214.068497	401.674133
268.080688	152.290421
368.179993	580.298462
370.184235	72.441612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214396
PEPMASS=293.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ELANTRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CN(C)c2ccccc12
INCHI=InChI=1S/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3
INCHIAUX=YFFIQHDMUUCCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214396
SCANS=2913
42.034195	365.202026
43.018932	40.474293
56.050152	83.066185
58.065071	1547.907959
69.055214	93.637383
70.066147	178.187149
77.039268	155.044815
79.054672	84.748398
84.080688	2049.736084
91.053978	977.248291
103.053406	42.442085
105.070023	382.088287
106.064415	117.136475
115.053879	660.782654
117.058105	173.638397
117.069641	778.931335
120.080193	1041.177856
120.086472	61.673714
128.049103	38.54488
128.060211	178.05014
130.064224	354.917725
131.085846	153.808289
132.080353	212.345749
141.069763	914.450256
142.077896	43.835163
143.084793	334.986084
155.086639	74.889038
156.079727	54.085602
157.087692	120.864906
165.069473	258.062683
167.08519	121.611336
168.078995	57.764618
178.07695	363.561127
179.085541	554.074646
181.09967	88.680672
186.127075	228.617584
191.080276	12.781322
191.087891	121.965179
192.080017	308.40097
202.075668	57.782909
204.082077	149.444855
205.097198	78.104424
206.094574	287.386566
207.103455	1779.21875
207.109329	26.674843
208.115646	169.787292
216.092743	67.441376
217.088943	178.657623
217.100418	30.439667
218.095581	530.916321
218.104752	91.964905
219.116653	118.042007
220.108337	42.573616
220.11261	512.98761
220.121948	43.780369
222.127792	3004.7771
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232.112656	413.82666
233.119568	771.583435
247.13916	39.626476
248.142227	1308.943237
248.157761	23.137239
249.142014	51.80637
250.159439	104.293724
293.198029	137.733337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214397
PEPMASS=299.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VORTIOXETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Sc2ccccc2N2CCNCC2)cc1
INCHI=InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
INCHIAUX=YQNWZWMKLDQSAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214397
SCANS=2914
44.050018	102.0
44.054188	106.0
44.979481	75.0
52.955219	11.0
55.0546	130.0
56.050785	126.0
65.039108	576.0
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106.064629	166.0
109.010117	4198.0
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117.007065	53.0
117.057327	919.554321
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120.080132	961.585083
120.105728	69.0
120.126381	55.0
120.134987	27.0
120.508835	16.0
124.023758	103.0
131.084671	60.0
136.021408	92.0
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450.372742	12.0
554.61322	11.0
661.736694	11.0
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1114.199829	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214398
PEPMASS=510.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)
INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214398
SCANS=2915
42.034958	89.2155
44.049995	783.443848
56.049557	61.775085
57.0578	184.134918
70.065247	765.528198
72.080841	7861.104004
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129.069183	476.346924
143.086746	57.914574
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171.080048	24.450136
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187.01973	51.889919
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303.038422	10.186321
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395.103973	52.405064
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492.224426	20.070635
492.233002	204.100769
510.240601	1461.610596
510.379761	13.091699
511.258057	15.770967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214399
PEPMASS=449.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MBX-2982 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
INCHI=InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
INCHIAUX=NFTMKHWBOINJGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214399
SCANS=2916
44.97937	405.372284
53.039478	181.198868
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100.021706	3446.436035
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103.054413	248.693619
104.049248	137.93129
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120.080627	486.194427
121.06385	109.623283
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180.071869	238.167343
181.066879	706.829834
181.079926	479.048004
186.091568	114.980598
186.102722	1625.096191
188.11792	6059.080078
190.135284	544.80542
198.102982	373.252563
200.118057	563.515747
200.127258	33.098625
204.05925	1029.407959
205.072372	94.475342
206.07666	262.109131
208.089539	1003.751099
214.134003	83.143494
215.127869	346.022858
215.13681	119.110123
217.14566	362.679871
218.074509	7183.161621
219.200623	31.286983
220.070343	164.832657
226.122894	106.807198
231.079117	53.089737
233.081268	189.696442
241.143555	125.246559
242.075302	116.48423
242.151886	91.539612
244.089859	3562.36377
244.107544	199.361771
246.107086	129.73848
253.14473	1083.905518
258.104584	85.469276
259.099976	115.436546
260.110992	1012.697632
260.124847	234.481415
270.10318	322.477386
272.109955	387.511932
285.117767	844.453064
287.132416	27129.130859
287.154022	157.119675
288.099884	56.267586
288.128204	313.06842
298.098694	282.808441
421.180817	3541.602783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214400
PEPMASS=371.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pivoxazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OC1N=C(c2ccccc2)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C20H19ClN2O3/c1-20(2,3)19(25)26-18-17(24)22-15-10-9-13(21)11-14(15)16(23-18)12-7-5-4-6-8-12/h4-11,18H,1-3H3,(H,22,24)
INCHIAUX=FTJLKTBLZOULCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214400
SCANS=2917
96.392944	14.403211
125.055267	23.98667
138.009933	511.212067
163.005783	886.839478
166.00563	572.002258
241.052719	16941.558594
269.046814	3026.970215
269.055725	137.484131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214401
PEPMASS=431.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc2c(Oc3ncnc(-c4ccc(C(F)(F)F)cc4)c3)cccc2s1
INCHI=InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
INCHIAUX=YUTIXVXZQIQWGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214401
SCANS=2918
21.106981	128.0
43.018936	103.0
44.013542	108.0
68.013489	96.0
73.067513	102.0
84.985397	73.0
85.01001	98.0
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124.023758	90.0
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164.015167	31.0
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196.033539	84.0
214.047287	5184.526367
214.14444	13.0
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215.044037	116.0
215.232941	45.0
215.274429	25.0
215.841675	50.0
216.948364	12.0
217.212158	12.0
220.348328	11.0
228.004761	78.0
241.052002	74.0
241.059311	190.0
293.648529	73.0
335.053223	79.0
361.071442	30.0
362.055511	97.0
374.054901	54.0
375.578278	28.0
377.229828	13.0
388.935425	96.0
389.003571	88.0
389.051056	141.0
389.067932	22720.0
389.090607	261.0
389.142975	39.0
389.641937	20.0
389.846588	15.0
389.871399	37.0
389.970642	24.0
390.048187	104.0
390.20639	16.0
390.553955	57.0
390.625336	25.0
391.280609	11.0
391.609985	37.0
391.641052	11.0
392.586517	64.0
393.118835	21.0
394.777252	11.0
410.932343	11.0
413.06189	64.0
431.076141	1331.820923
433.256378	74.0
439.312256	38.0
650.08783	88.0
659.786682	105.0
663.952576	20.0
1146.260132	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214402
PEPMASS=359.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143690-42-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(OCCCNCC2COc3cc4c(cc3O2)OCO4)ccc1
INCHI=InChI=1S/C19H22N2O5/c20-13-3-1-4-14(7-13)22-6-2-5-21-10-15-11-23-18-8-16-17(25-12-24-16)9-19(18)26-15/h1,3-4,7-9,15,21H,2,5-6,10-12,20H2
INCHIAUX=WLVASKVDVJJUEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214402
SCANS=2919
20.694122	123.0
25.076967	112.0
26.212667	91.0
32.069782	99.0
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35.091583	90.0
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39.023445	1500.0
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70.065018	10780.484375
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107.012917	110.0
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133.028687	1129.320801
133.039352	101.0
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134.059402	108.0
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136.076767	381.961243
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146.049042	86.0
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250.116379	333.040649
250.128189	204.107895
359.159973	1613.852661
359.193604	99.456757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214403
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214403
SCANS=2920
27.214336	11.0
40.747398	11.0
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104.070168	3702.659912
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120.044205	7647.640625
120.052071	239.712173
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162.065643	3657.252686
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179.21434	13.0
279.074402	89.0
294.572388	15.0
296.104553	3079.881348
296.205505	56.0
297.363556	44.0
297.669678	11.0
354.103943	85.0
767.867249	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214404
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214404
SCANS=2921
44.049721	46.500473
69.992569	86.377289
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488.153015	110.218933
513.190552	20.045998
514.187134	31.067999
541.183533	22.619354
558.251526	270.050598
559.254517	182.116318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214405
PEPMASS=374.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214405
SCANS=2922
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148.054092	192.837036
148.08403	70.749077
149.0616	209.195511
149.074722	105.446457
150.063217	33.527603
151.075424	1735.79895
152.079391	144.756607
152.086487	6016.757324
157.065582	177.175018
158.069443	172.299393
159.080612	597.057251
161.062027	170.994598
161.078049	41.903263
162.069077	63.716137
163.07547	91.870483
164.082397	138.089569
165.091034	126.479248
166.10318	495.16095
171.081223	272.910004
171.09169	39.793964
173.094086	97.142075
174.064804	45.846043
174.102951	180.325668
175.07579	180.904327
175.1073	78.186348
176.085098	147.978714
177.086227	43.320168
177.092575	130.278275
178.102402	1315.002563
185.091751	91.990425
187.076111	64.024513
189.08876	78.819771
190.095947	133.900635
190.100235	75.298851
191.106903	331.26535
197.09668	43.70052
200.08316	96.485802
202.104553	67.816528
203.108109	174.177109
204.095886	38.969986
204.118271	10432.044922
204.127975	69.986557
214.122696	57.792412
217.122162	314.169739
218.133331	597.532898
232.133179	1598.906128
235.152298	93.14399
246.148026	111.306198
310.161682	90.500069
324.174408	411.61972
326.156708	121.239632
327.158661	79.466484
328.171967	40.014896
340.168152	79.683678
341.176331	802.396118
356.177002	86.812965
356.201782	24938.544922
356.223907	94.301498
374.211639	421.498047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214406
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214406
SCANS=2923
39.025616	87.2547
41.039532	224.291245
58.065212	426.306244
77.038193	205.61795
94.039467	208.298065
104.049393	307.688293
110.038971	178.524414
119.036575	436.371155
121.049522	460.956635
132.057175	190.997269
135.053741	201.650391
135.065964	304.592316
136.062424	783.613586
138.034927	1108.387817
142.06221	59.998634
144.079575	484.689758
148.060287	423.390656
149.081787	833.304504
159.06398	289.721039
176.093124	11691.650391
205.076782	85.869919
232.062561	83.565041
241.077164	2557.324219
252.068451	863.376892
261.10553	72.219528
281.1091	1406.373657
416.163147	1049.786865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214407
PEPMASS=456.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-1015 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CN1CCC(C(=O)NCCN2CCC(=C3c4ccccc4C=Cc4ccccc34)CC2)CC1
INCHI=InChI=1S/C29H33N3O2/c33-21-32-18-13-25(14-19-32)29(34)30-15-20-31-16-11-24(12-17-31)28-26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)28/h1-10,21,25H,11-20H2,(H,30,34)
INCHIAUX=BSPMYKLEFGUTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214407
SCANS=2924
44.049877	780.938599
45.033623	657.598206
54.034714	28.15379
55.05542	83.45163
56.050049	1137.928345
58.028465	91.718719
58.065948	50.629951
62.061188	145.455368
65.037857	53.750931
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68.0495	619.53772
69.070343	25.432077
70.065453	58.756641
72.044342	246.550812
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78.033264	43.977364
80.050941	167.935684
82.065201	1534.508545
83.049889	26.375502
84.080681	3022.382568
84.088188	51.798161
84.095253	36.718578
85.077164	41.019356
91.053452	180.902222
91.05748	36.289989
93.057045	48.594353
94.065086	4694.214844
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96.043892	91.716164
96.080765	3910.130615
96.095253	12.185928
107.072792	17.962009
108.080948	107.110634
109.075211	47.103355
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111.091499	1804.645264
112.075539	9109.725586
112.099487	42.82489
112.175964	26.427254
115.054443	183.442322
117.070023	116.835571
120.080505	110.231804
121.06292	38.775253
122.060028	827.149841
122.095009	87.549294
124.076233	47.692108
129.069824	135.055023
131.084671	39.078632
131.128311	13.134743
138.078293	378.899017
138.091476	1920.770264
139.086472	13056.449219
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139.105408	58.256382
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140.083405	87.705025
140.327774	11.23752
140.596725	13.556634
153.071411	94.926231
153.102356	61.715061
154.108795	128.052414
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155.117386	1982.926636
155.127625	65.34726
156.116486	42.539036
166.085464	114.403313
167.086395	116.944992
179.086563	47.803215
180.097305	74.596123
181.097748	54.368122
182.09581	262.283142
183.076935	45.533569
183.11261	24932.130859
183.126236	166.412567
183.13179	51.362377
183.889008	12.201389
183.899811	17.136501
184.108521	142.585831
184.17955	31.239994
184.196198	17.623159
184.217087	15.285477
185.035629	14.430223
185.122879	36.63921
191.085556	545.759888
193.10202	28.008335
205.101044	153.519943
206.11261	35.734028
207.117233	34.876175
212.136887	416.387695
212.145279	37.590172
215.080475	37.991573
215.090103	27.585217
217.097336	66.326195
217.102463	102.497307
218.10495	42.98819
228.094254	36.675747
229.104385	29.72049
231.114319	140.537582
243.116257	22.778128
245.133591	248.78653
257.133575	86.005783
274.158783	7574.82959
274.175385	67.463135
286.159485	15.820613
300.17569	1310.143799
301.175873	141.847076
317.193451	26.739639
317.203033	62.208614
456.264221	8976.981445
456.287048	136.37175
456.317596	10.89811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214408
PEPMASS=431.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzthiazide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1c(Cl)cc2NC(CSCc3ccccc3)=NS(=O)(=O)c2c1
INCHI=InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
INCHIAUX=NDTSRXAMMQDVSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214408
SCANS=2925
65.039169	152.618362
91.054276	16758.201172
91.060875	262.700989
91.065216	219.126831
209.025818	18.473497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214409
PEPMASS=435.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGD-8243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2c3ccc(-c4c(C(F)(F)F)cccn4)cc3ncn2)cc1
INCHI=InChI=1S/C21H12F6N4/c22-20(23,24)13-4-6-14(7-5-13)31-19-15-8-3-12(10-17(15)29-11-30-19)18-16(21(25,26)27)2-1-9-28-18/h1-11H,(H,29,30,31)
INCHIAUX=VTANGSDRFFLTSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214409
SCANS=2926
93.057838	388.751251
142.046478	1177.133179
145.026367	594.745056
162.051941	93.07653
172.03566	49.989868
173.028244	44.661049
197.049408	26.316837
202.047363	183.397873
222.054337	51.224018
224.059402	134.92955
229.055725	122.143089
247.047165	61.059021
366.105591	58.870514
415.094543	146.710876
418.078491	58.280235
435.053925	24.555742
435.103607	24098.205078
435.128052	272.985321
435.135345	11.66207
435.142426	20.553764
435.707825	10.766829
436.942413	23.305178
437.071411	31.082493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214410
PEPMASS=383.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNO-Moxisylyte [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN(C)C)c(C(C)C)cc1OC(=O)CC(C)(C)SN=O
INCHI=InChI=1S/C19H30N2O4S/c1-13(2)15-11-16(25-18(22)12-19(4,5)26-20-23)14(3)10-17(15)24-9-8-21(6)7/h10-11,13H,8-9,12H2,1-7H3
INCHIAUX=KHAWQRZRRJLHHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214410
SCANS=2927
31.282196	11.0
56.378147	11.0
57.070137	67.0
59.060341	80.0
85.066498	133.0
93.453865	11.0
95.050293	87.0
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117.066536	102.0
134.492554	11.0
189.565506	11.0
197.187515	117.0
383.204742	49.0
434.188599	11.0
561.707825	11.0
806.394165	11.0
888.803833	11.0
1150.986938	11.0
1168.015137	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214411
PEPMASS=365.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3319231 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cnccc1
INCHI=InChI=1S/C16H24N6O4/c17-16(18)20-7-2-1-5-13(23)21-10-14(24)22-12(8-15(25)26)11-4-3-6-19-9-11/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
INCHIAUX=CQDWPOURVPAZAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214411
SCANS=2928
38.963413	32.01125
43.018543	60.386814
46.064949	49.720039
59.060471	30.583799
69.032959	14.703784
77.03891	12.317291
80.947716	31.425783
85.027794	10.617311
91.055618	10.020933
95.086098	13.269773
111.044403	10.674226
115.075546	10.840575
121.061859	17.230194
123.040741	27.627707
123.079605	39.642941
125.096512	18.089476
153.053589	14.941264
179.068634	14.046166
179.104126	18.804785
193.082825	83.081528
195.099731	18.674715
207.101364	12.509139
223.093491	34.365746
233.113632	10.226748
235.12793	10.342257
237.110764	15.74321
251.126877	14.376691
265.143066	28.636335
277.181183	10.750051
279.151825	10.749377
291.154541	14.512017
305.169281	13.906752
307.118744	11.822287
307.147491	13.498302
307.152832	32.766273
309.129456	15.135501
309.166473	15.149198
347.146271	18.795424
364.180573	15.728887
365.152374	11.649796
365.176086	10.607828
365.192596	101.255692
365.229004	13.227183
367.169708	14.095695
367.207428	54.301937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214412
PEPMASS=369.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161522-25-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCN1CCC(=C2c3c(cc(F)cc3)OCc3c2nccc3)CC1
INCHI=InChI=1S/C21H21FN2O3/c22-16-3-4-17-18(12-16)27-13-15-2-1-8-23-21(15)20(17)14-5-9-24(10-6-14)11-7-19(25)26/h1-4,8,12H,5-7,9-11,13H2,(H,25,26)
INCHIAUX=VNMVYPKXIOJAGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214412
SCANS=2929
31.087162	48.0
39.032021	106.0
41.039272	126.0
42.034286	2477.0
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102.054955	2931.984863
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265.088989	2956.070312
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266.65918	41.0
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268.113251	10535.986328
268.138489	38.0
268.159058	54.0
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269.039398	26.0
269.049683	12.0
269.078033	24.0
269.456879	38.0
269.505859	53.0
269.848907	14.0
269.923737	29.0
269.983063	11.0
270.331573	49.0
271.264587	24.0
278.098846	149.0
278.104065	82.0
280.052063	12.0
280.096741	90.0
280.112518	6332.960449
280.125641	136.0
280.725311	46.0
281.283478	76.0
281.562744	12.0
281.68399	15.0
282.507019	12.0
292.114502	74.0
309.124268	46.0
309.13913	1075.630737
309.148956	51.369255
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310.151276	73.279602
349.136322	120.0
367.143921	235.0
369.165802	357.911591
397.093811	66.0
407.387726	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214413
PEPMASS=296.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
INCHI=InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
INCHIAUX=QPGGEKPRGVJKQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214413
SCANS=2930
44.050011	79.514763
51.022961	155.180222
56.050293	51.554649
57.05748	123.749969
58.065235	151.723724
65.038475	65.714104
70.065163	252.279129
72.080627	1682.879883
72.086884	122.161453
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78.046684	169.248322
79.054962	175.670212
91.053902	814.212708
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102.034882	42.716785
103.042358	56.861378
103.052635	67.787476
104.02684	50.665611
104.048759	690.211121
104.061134	54.458096
105.033005	399.507324
105.043365	102.995293
105.047966	60.29604
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116.047836	198.263397
117.057022	138.592865
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118.058456	92.650597
118.065155	515.461426
119.036598	52.464104
120.081268	860.808716
128.051331	51.493279
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130.065201	241.733597
131.056351	46.228142
131.060333	48.121342
131.070541	41.940121
132.044006	238.284317
132.080612	99.64904
133.076431	49.317642
134.062332	73.503105
139.054031	44.706917
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145.076309	141.252182
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153.057983	179.095245
154.055405	65.774666
154.064728	207.530106
159.056183	77.144943
166.065033	981.827148
167.088821	73.872177
168.081223	270.765961
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179.061417	115.529236
180.068375	4375.661133
180.080246	1722.572876
180.098373	76.392815
181.099854	110.645752
182.053711	115.565254
182.061584	158.559021
192.068634	442.780334
193.087372	88.94976
194.059814	1696.620972
194.096054	589.590881
195.067825	3084.073486
195.091675	3229.827148
195.102539	168.848541
195.109436	48.120674
196.085114	87.19165
196.099426	53.760357
198.09256	55.584606
205.074936	158.851746
205.080673	63.421173
206.07666	106.372513
206.082657	74.133041
206.097382	112.196327
207.055161	171.465805
207.090393	597.225464
208.075745	1565.441162
208.099686	261.706207
209.083344	10003.927734
209.098663	103.728119
209.106781	90.453499
210.078156	228.971344
211.097443	87.443741
220.101273	91.215828
221.070953	702.846069
222.080154	88.069954
222.116516	244.395081
223.088379	644.315369
223.124451	570.964355
233.108124	66.238701
234.080582	71.284401
234.089645	53.890682
234.119644	56.181259
235.086731	1301.373169
235.106232	56.70042
236.094315	6821.116211
249.103485	176.073318
250.610336	60.817383
251.022705	45.26228
251.093842	46.156631
251.102051	112.18998
251.118393	88470.28125
251.137268	1792.633179
251.258804	48.343594
251.577576	126.950493
251.587509	159.067581
252.131866	52.512951
296.175781	106.668221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214414
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kf-24705 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1
INCHI=InChI=1S/C26H27NO3/c28-17-19-10-11-24-23(16-19)25(22-9-5-4-6-20(22)18-30-24)27-14-12-26(29,13-15-27)21-7-2-1-3-8-21/h1-11,16,25,28-29H,12-15,17-18H2
INCHIAUX=HTKMOYJGKQSOKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214414
SCANS=2931
43.017635	133.161804
53.038868	184.735199
55.018116	1114.14563
55.022949	31.704149
55.054909	14.626238
59.692898	34.071293
68.997467	30.771454
69.034813	134.750015
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81.033142	297.590515
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91.054016	266.728516
91.064156	28.649208
95.012688	58.159256
97.028168	454.628662
103.053734	302.726318
105.03199	87.555161
109.028221	125.639839
110.034607	60.990192
115.054131	798.123352
116.062637	98.373764
119.050781	138.869583
128.062149	171.054108
129.070023	798.398987
131.050125	101.026512
132.058334	43.446472
141.069626	3855.121826
141.080399	63.989166
141.085693	20.134607
143.04953	82.937508
144.052612	98.711769
151.056107	57.438179
152.063034	364.889893
153.069489	1080.895874
155.049835	39.191055
155.085693	901.127747
155.093384	26.651716
156.052475	42.138908
157.065628	277.375763
165.069443	4176.92041
165.07692	140.831818
166.070251	175.986115
166.077393	5862.045898
166.091141	106.967995
166.140427	11.609129
166.308182	21.406134
167.095917	31.825056
169.101608	377.846619
170.072571	45.067066
177.070282	542.603821
178.077942	3990.907959
178.098679	16.313917
179.085571	14735.073242
179.097595	190.442673
179.103241	139.369598
179.799698	10.488464
180.100006	39.641808
181.064178	144.721649
181.100632	1441.358765
182.072479	125.389778
183.079971	813.66626
189.069595	185.239304
190.080597	82.958267
194.074127	62.345531
195.08046	523.81488
197.096161	665.284546
205.057343	20.189754
206.0737	112.684799
207.068405	60.765179
207.080475	6667.97168
207.098114	77.677017
208.095169	29.954336
208.226013	26.423454
225.063812	58.598022
225.070648	33.34148
225.090927	43622.800781
225.10965	300.424011
225.183655	37.500095
225.230652	13.763068
225.535507	14.778596
225.833054	22.640089
225.947296	12.549831
226.019135	34.161995
226.050919	13.250147
226.083984	24.501097
226.136688	21.972124
226.194992	11.073036
226.270584	14.932862
226.289566	12.618644
226.3992	10.65027
226.686584	11.184717
226.784882	10.408093
226.900208	22.182104
227.094315	71.388634
227.679749	15.847311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214415
PEPMASS=252.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xibenolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(OCC(O)CNC(C)(C)C)ccc1
INCHI=InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3
INCHIAUX=RKUQLAPSGZJLGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214415
SCANS=2932
37.007225	60.566219
39.02301	259.948273
41.03886	851.572083
43.01778	93.236519
55.017635	95.842514
56.049736	5667.707031
56.057468	135.203766
57.033516	263.938263
57.070187	4643.134766
57.079994	60.991917
65.038918	153.864044
67.053947	70.424164
74.060135	4174.70752
77.038612	2437.899658
77.046669	67.927101
79.054245	2967.058105
79.06147	95.700912
81.069717	55.400188
91.054604	1951.972046
93.069908	494.613647
95.084953	285.694061
103.053757	1334.230469
105.035637	71.593468
105.04557	59.568775
105.069824	11325.978516
105.082153	39.452278
105.984795	52.229893
106.163193	11.080596
107.047523	151.296371
107.085175	431.373077
108.056534	748.888123
115.054085	746.347168
117.069038	563.447144
118.078644	284.000519
119.085526	504.013336
120.177132	21.352839
121.064423	284.492859
121.10302	72.856918
123.080139	1681.869507
128.061707	420.306854
131.048996	277.653687
131.055634	92.710938
131.085617	713.806763
133.074615	75.280746
133.101135	3546.126465
133.112732	104.651047
135.080444	2222.759521
141.070053	75.211327
143.085403	196.085022
144.056763	54.138485
145.067764	92.891029
146.072815	1261.457153
149.0961	883.511169
155.058716	78.873901
159.081635	50.38319
161.09613	6022.369629
162.826218	29.781065
178.120514	68.42585
196.132568	1967.859375
252.192276	36.880119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214416
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214416
SCANS=2933
41.03923	705.882141
42.034298	523.825012
43.054844	490.813904
53.038883	179.404007
55.054535	715.027344
57.070297	2330.773682
58.06554	10447.621094
58.072598	181.257187
65.039078	342.547333
67.041664	686.898804
67.054298	1841.84021
68.049522	769.300232
69.057724	45.4884
69.070076	587.781128
79.054367	1278.91748
80.049278	166.638092
81.069931	8613.330078
81.085007	43.301434
81.861412	23.618801
82.065163	1720.254028
83.05117	72.408485
84.044205	200.28566
84.080788	18651.976562
84.091446	163.510666
90.034996	70.781075
92.049896	1462.32312
92.056511	60.141762
93.069344	268.229034
94.064415	26.235878
95.085327	2181.070068
98.999825	438.613953
105.069717	53.815441
108.093094	196.407486
110.06012	4009.519043
110.070747	61.572025
110.998795	193.699188
121.102562	307.077667
123.116768	8023.52002
123.127869	49.897343
124.247581	12.957089
126.010345	6011.704102
126.023354	200.165695
127.125343	29.617676
128.00708	317.896851
128.025757	187.044113
138.010162	185.21167
140.141449	90.929108
154.005859	1718.08728
155.036606	107.971489
156.002182	250.733551
181.0177	65.380089
183.149063	107.073181
209.012817	541.436584
239.062302	53.108994
247.062836	327.074127
248.047043	177.466049
265.074036	9392.353516
266.367645	35.968304
321.137604	71.298248
338.162384	391.029236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214417
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT1A modulator 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1
INCHI=InChI=1S/C21H25N3O2S/c1-22-18-8-7-16(15-20(18)27-21(22)25)9-10-23-11-13-24(14-12-23)17-5-3-4-6-19(17)26-2/h3-8,15H,9-14H2,1-2H3
INCHIAUX=RTHIBOYVHBRSHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214417
SCANS=2934
42.034088	298.945312
56.049835	58.948612
58.996658	117.787514
66.046593	52.061344
70.065506	1272.107178
70.995529	86.979736
72.080429	80.189186
77.038582	566.312622
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84.080261	65.056831
91.054123	1791.41333
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102.047455	84.892395
103.05368	853.299988
103.069611	82.331825
104.050346	252.830536
107.048645	44.490307
109.010017	180.202255
115.054459	288.390411
115.689278	55.946812
116.046089	56.126514
117.056686	1525.764404
118.06459	1842.112427
120.044403	4439.285645
121.065109	160.779984
121.084457	197.066742
122.059593	375.950592
123.026314	1118.330811
130.065887	1678.982422
131.058243	110.358444
131.072739	4660.612305
131.089371	98.520134
132.080261	5855.352539
132.088943	153.585159
133.051697	70.169868
134.018967	130.269531
134.059814	641.371216
135.011627	30.589014
135.026443	4175.466309
135.035233	79.539597
135.986969	19.060595
136.02121	942.459229
137.024551	266.280151
147.026566	234.745087
147.06546	136.701782
148.076523	291.003754
149.029373	1604.311401
149.038391	238.795135
150.091293	4465.212402
151.01886	43.129871
159.068298	65.704895
160.080734	67.89444
162.038437	162.522293
162.091217	542.034424
163.043381	83.160515
164.052673	11367.951172
164.067642	154.309662
166.047531	261.880005
175.087143	129.192444
175.122787	126.690407
176.105576	75.674469
177.025467	721.283142
177.100998	98.863792
189.099182	121.59861
190.110779	1312.739258
190.117401	22.672314
192.035965	247.541321
192.047989	40131.375
192.063995	198.983795
192.247177	20.354731
193.032272	57.410851
193.133118	74.348587
193.296829	32.177143
193.657425	12.073779
194.044067	835.128296
203.118759	68.913078
205.13353	1540.693848
207.07225	92.351143
235.089828	657.480042
245.076767	65.415863
247.092026	239.66803
249.104492	88.921661
261.105804	100.520332
341.133575	100.180923
382.156494	510.759796
384.1745	10076.793945
386.168549	246.849045
387.803619	10.645736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214418
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1
INCHI=InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
INCHIAUX=OEGDFSLNGABBKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214418
SCANS=2935
30.908468	27.235771
42.034222	168.553146
44.039837	39.80706
44.049713	5805.730469
44.055805	77.214813
56.050114	139.206589
58.066368	137.643753
70.065514	293.771301
72.080872	10791.091797
72.09169	93.382889
85.086769	85.974701
91.054337	506.949615
91.059586	100.572617
98.098007	40.34248
100.111877	18905.824219
100.12178	210.001236
100.126709	77.110558
100.354103	14.709628
100.610725	28.3106
100.633331	16.536528
100.657089	13.236426
100.683662	13.435724
100.880577	17.709221
100.99826	13.238478
101.03273	13.613847
101.10688	79.732491
101.12159	39.228554
101.208916	21.3314
253.120895	28.339367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214419
PEPMASS=411.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-3635 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2
INCHI=InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)
INCHIAUX=WZXFXUCKNJCHJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214419
SCANS=2936
35.971233	11.0
91.055214	337.437866
92.411514	11.0
105.032692	92.0
115.055122	855.0
128.061676	618.0
135.044022	62.0
152.062912	80.0
156.622787	11.0
165.072174	272.0
177.09584	90.0
178.075974	459.0
178.085846	62.0
179.088593	258.0
191.085709	439.0
193.063904	110.0
193.101349	927.0
203.084747	470.200012
204.113831	12.0
219.076599	114.0
219.081757	207.0
220.752716	39.0
220.904419	78.0
221.097321	1709.728638
221.126236	35.0
221.579559	28.0
222.201874	11.0
237.090363	291.0
247.071869	350.0
247.093735	13.0
265.085327	1321.0
294.672882	20.0
593.437988	11.0
1109.815308	11.0
1127.613037	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214420
PEPMASS=392.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TPA-023B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1
INCHI=InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
INCHIAUX=PCZLQMGFNUNVOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214420
SCANS=2937
36.953739	11.0
39.619022	100.0
41.038265	97.0
55.142715	21.0
82.05529	100.0
108.054443	115.0
149.734238	11.0
184.124252	66.0
211.067474	95.0
239.05423	271.0
244.012421	11.0
266.756622	11.0
280.06781	83.0
281.083313	119.0
308.103394	68.0
324.119476	84.0
325.211823	95.0
333.339844	11.0
348.101135	60.0
350.119751	255.028458
365.120148	457.0
365.138397	112.556076
367.011505	47.0
371.441803	11.0
389.912506	11.0
392.1362	67.0
400.918152	11.0
429.798889	11.0
454.767334	11.0
472.350586	11.0
578.187195	11.0
811.500061	11.0
815.944458	11.0
841.13385	11.0
868.075378	11.0
950.440674	11.0
1038.845459	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214421
PEPMASS=429.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-JBJ4VCT98Y [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2
INCHI=InChI=1S/C22H19F3N4O2/c1-14-10-15-7-9-29(19(15)11-18(14)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-13-17-4-2-3-8-26-17/h2-6,8,10-12H,7,9,13H2,1H3,(H,28,30)
INCHIAUX=KLAHZRONIHBPPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214421
SCANS=2938
65.039078	1107.865112
92.049469	7310.804199
92.056541	44.879253
92.06308	34.450321
92.701622	11.881992
93.056473	948.354614
110.059814	529.68512
131.087311	33.996639
155.061539	74.165421
200.068069	258.437439
200.08667	40.688438
210.054459	52.970181
210.065689	399.289764
228.063507	46.518425
228.076553	3659.84375
273.126373	47.423431
337.101776	88.319702
429.154266	205.249802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214422
PEPMASS=704.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUDIODARONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)OC(=O)Cc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1
INCHI=InChI=1S/C27H31I2NO5/c1-5-17(4)34-24(31)16-23-25(19-10-8-9-11-22(19)35-23)26(32)18-14-20(28)27(21(29)15-18)33-13-12-30(6-2)7-3/h8-11,14-15,17H,5-7,12-13,16H2,1-4H3
INCHIAUX=ZXOSVKYCXLTVGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214422
SCANS=2939
27.484264	123.0
29.2822	97.0
32.023212	151.0
32.469147	135.0
34.549988	107.0
37.642429	131.0
39.138062	134.0
39.601231	97.0
40.388878	93.0
40.727959	116.0
41.095634	119.0
42.034271	106.0
42.07909	98.0
42.353596	95.0
42.513199	123.0
43.223766	98.0
44.02459	120.0
44.049831	2763.0
45.102386	122.0
45.656784	136.0
49.951565	115.0
55.019157	120.0
56.106747	92.0
56.416576	166.0
56.84798	96.0
57.068802	353.0
57.851826	105.0
57.90918	125.0
58.029957	115.0
58.048706	246.0
58.054966	159.0
58.065716	82894.0
58.074329	1608.0
58.286591	162.0
58.291386	96.0
59.062519	299.0
68.265732	163.0
70.06517	469.0
70.076141	108.0
70.674316	88.0
72.080887	16498.0
72.090378	143.0
73.08857	11253.990234
73.098106	228.0
74.096298	825.0
79.562027	154.0
85.089005	130.0
86.069733	132.0
86.096298	26371.503906
86.107681	159.565216
86.996002	125.0
87.108841	98.0
98.096725	127.0
98.706947	106.0
99.103455	289.470581
99.981194	154.0
100.089577	98.0
100.095863	108.0
100.103722	131.0
100.111839	30068.912109
130.039246	95.0
159.044952	880.823303
175.03685	266.0
203.03595	112.0
209.059753	129.0
221.059189	146.0
247.067184	151.721375
247.074493	396.278625
250.05777	115.0
275.074951	449.015869
371.964722	173.0
373.940216	109.0
373.981476	860.191956
375.959595	255.0
376.995728	115.0
384.972321	147.0
398.836212	427.0
401.976257	629.09259
403.991211	162.0
439.935547	88.0
444.937775	371.0
445.951172	465.515869
448.036835	96.0
462.061035	169.0
478.078552	105.0
504.851349	92.0
518.852722	141.0
528.839478	763.0495
530.899841	370.937836
531.895325	131.0
546.576233	118.0
556.859375	143.0
556.876526	498.0
574.890381	195.0
601.237976	131.0
603.983704	22366.167969
604.014282	187.0
605.018005	92.0
606.015076	93.0
625.524902	108.0
629.963135	6875.227051
647.727905	90.0
647.972656	8974.243164
651.390503	97.0
703.996643	267.0
704.0354	38590.0
704.064331	320.0
704.647644	100.0
704.80603	89.0
705.011353	469.25882
705.070068	172.0
1114.288208	119.0
1118.517822	102.0
1229.506104	127.0
1237.802856	111.0
1239.770752	87.0
1256.47229	176.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214423
PEPMASS=564.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC
INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)
INCHIAUX=LEQAKWQJCITZNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214423
SCANS=2940
43.018528	179.116302
57.034496	270.048248
59.048965	80.724014
61.0289	90.042473
69.032242	307.487518
73.010544	114.054749
83.012711	41.342064
85.028862	399.891724
97.028259	279.878845
116.01783	110.105949
140.055481	103.899605
164.045471	91.267906
166.046555	67.00312
168.048584	110.154472
179.085098	122.621391
181.056107	185.376862
188.071518	149.210785
193.084808	187.438995
208.087082	226.048798
220.096008	183.990921
235.077942	204.339996
250.08696	96.295906
262.108551	217.615555
263.071442	340.779968
267.102356	317.74469
268.108307	1074.43335
269.081573	108.669395
272.128052	145.777008
279.085327	79.596291
283.126068	99.599167
284.083191	213.563339
284.128937	347.909943
287.075378	163.198471
294.111267	102.88958
295.096069	498.032928
296.104431	2157.573486
309.134949	467.812866
311.071655	362.433228
312.123474	1569.175171
313.120667	110.389854
314.144012	138.774597
315.104858	932.413269
322.109375	76.199608
326.138702	195.800217
328.075653	427.494019
328.086517	117.096931
330.113098	93.338593
342.115265	776.272827
343.099121	2285.124512
345.103485	385.235016
354.13327	2923.616699
354.151581	71.760063
356.086487	93.954163
356.126068	93.479118
360.126373	11032.455078
384.124146	1445.057007
402.136414	14160.74707
402.163269	103.52227
564.188843	208.447662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214424
PEPMASS=546.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RGB-286638 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1
INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214424
SCANS=2941
56.049553	381.449463
58.063946	108.343536
70.063698	37.11293
83.06118	138.867142
84.067703	651.794312
86.06131	191.313446
88.074776	73.699623
89.038338	53.584347
99.091278	921.690369
101.070816	365.246429
102.078857	1241.360474
102.092537	91.320457
103.087868	133.269409
111.092529	298.899628
113.106361	129.621521
114.091507	56.514675
127.047981	88.583725
143.118561	860.18689
145.039978	50.858665
145.13266	564.849304
145.137802	110.234169
189.067215	60.492363
201.069107	35.967415
217.082413	51.418526
273.088745	49.555389
274.097198	9758.342773
274.116852	21.112881
300.076935	1789.812378
301.083771	2011.041992
301.095306	125.312813
317.105469	162.755432
402.156616	947.239197
412.172638	18.381163
413.182159	56.72559
418.223785	1955.135742
444.202454	1587.830688
445.760925	13.089551
546.284241	193.884659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214425
PEPMASS=399.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-37947 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1
INCHI=InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)
INCHIAUX=GGOAQSGCBDRTHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214425
SCANS=2942
36.174988	11.0
38.963219	241.0
39.76646	11.0
59.825115	11.0
59.839695	11.0
65.375931	11.0
84.963013	81.0
88.185158	11.0
156.214218	11.0
180.120483	36.0
213.105438	11.0
228.715271	11.0
258.762756	11.0
316.412628	11.0
319.038605	119.0
394.865448	11.0
449.783905	11.0
566.01593	11.0
580.637024	11.0
658.053589	11.0
788.842529	11.0
1060.829224	11.0
1104.865967	20.0
1181.099609	11.0
1240.954468	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214426
PEPMASS=384.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-37947 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C3OS(=O)(=O)OC3COC2(COS(N)(=O)=O)O1
INCHI=InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)
INCHIAUX=GGOAQSGCBDRTHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214426
SCANS=2943
33.099533	11.0
45.833118	11.0
58.960896	95.0
79.05291	109.0
81.03273	28.0
82.95977	84.0
96.742928	11.0
120.972092	113.0
126.950401	68.0
132.755936	11.0
136.972763	91.0
136.987045	146.0
137.000336	120.0
137.911819	59.0
138.965149	110.0
138.985519	84.0
151.003418	33.0
153.001755	114.0
154.984497	293.0
181.952652	11.0
198.031693	102.0
214.98735	56.0
218.8759	11.0
227.036697	116.0
230.963013	55.0
230.970169	92.0
244.395309	11.0
305.050842	314.0
402.126678	11.0
446.658264	11.0
486.546417	11.0
765.149658	11.0
769.866333	11.0
883.226379	11.0
914.035645	12.0
1129.069092	11.0
1143.108276	11.0
1155.567749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214428
PEPMASS=329.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162444 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1
INCHI=InChI=1S/C18H16O6/c1-21-12-4-3-9(7-13(12)22-2)14-15-11(8-24-18(15)20)16(19)10-5-6-23-17(10)14/h3-7,11,14-15H,8H2,1-2H3
INCHIAUX=KVJNLOLCYGSWLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214428
SCANS=2945
77.038315	870.099182
89.038635	626.973572
91.054115	4235.242188
119.048882	470.556458
135.043472	909.599365
138.068634	129.979309
145.028732	652.716553
147.044922	291.02948
173.024414	581.744141
191.034653	183.368423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214429
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bornaprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C19H29NO2/c1-13(2)20-11-16(21)12-22-19-6-4-3-5-17(19)18-10-14-7-8-15(18)9-14/h3-6,13-16,18,20-21H,7-12H2,1-2H3
INCHIAUX=NACJSVRGPPMZRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214429
SCANS=2946
38.015995	37.600513
41.039471	216.265915
43.055096	84.784477
44.050282	31.186888
53.039158	68.157402
55.05452	244.620209
56.04966	1764.623413
57.034626	147.323975
58.064907	352.362671
65.038078	100.333908
67.054352	1302.375732
72.080994	871.510864
72.08741	63.985172
74.060326	892.954407
77.038383	318.591003
79.054543	69.774071
84.080971	99.991043
86.095528	15.083455
91.054214	1814.860352
91.068649	21.863741
93.069893	568.43219
95.048035	23.081709
95.085403	2993.316162
95.096466	28.419443
95.477806	10.085695
98.096237	699.54248
100.112503	127.62532
103.05349	54.58757
105.069695	215.362549
107.049843	141.72583
109.066139	43.848221
116.106659	1646.787354
117.069626	129.644135
119.048592	43.713699
119.060493	163.33017
119.0849	220.704773
121.064491	759.708923
121.082237	29.810095
132.057983	51.897884
133.064148	335.520996
135.080154	192.006226
145.064606	42.798824
145.074036	33.903214
147.079971	394.542053
150.09166	39.862099
158.068222	10.821815
168.102417	344.540405
183.119003	30.679083
185.130325	34.004318
192.137375	73.001511
199.110672	52.167004
201.127686	97.773438
210.146179	22.803316
210.15062	175.855011
227.143356	597.957886
262.178802	188.675842
286.216644	107.055847
304.227112	2927.444092
304.247223	89.264336
304.262909	16.082661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214430
PEPMASS=330.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloperastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214430
SCANS=2947
85.084656	41.266354
112.11084	70.291504
128.106766	145.381287
139.05336	57.248802
165.069839	13044.285156
165.084702	96.786873
165.975922	31.144556
166.001694	20.437866
166.077423	21442.521484
166.086884	49.94088
166.09317	133.603699
166.105133	14.685309
166.468094	10.094254
166.620117	12.631219
166.831299	26.748758
166.991623	15.233704
167.815277	14.769441
183.07872	179.578293
183.086975	52.673153
193.076035	292.597198
199.032272	198.949738
201.031189	83.06842
201.046692	25724.375
201.063904	182.479553
202.088989	16.470898
202.139526	18.165895
202.350845	17.537905
202.74437	11.161884
203.030151	24.438744
203.043304	2181.14624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214431
PEPMASS=475.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214431
SCANS=2948
77.039215	172.86499
79.053772	47.251251
92.062393	26.695887
93.05706	148.461685
104.049309	43.658897
106.06514	13452.658203
106.075867	89.323326
106.081497	130.021912
106.840584	12.094696
106.906883	16.969236
107.060364	29.111242
108.067192	16.006264
108.080338	2028.978271
118.06472	74.261818
120.079979	33.336216
132.04245	23.928402
134.059875	355.038147
144.044968	126.928047
161.070587	1232.679565
162.053482	202.513245
163.086044	338.803253
164.071289	55.578087
172.039322	93.980713
189.065842	1012.240417
189.080917	31.227047
190.049637	283.814056
191.08168	699.207031
207.076447	3353.0354
217.063095	87.705147
235.065475	75.734802
235.07103	785.847778
241.132889	885.634399
241.140427	58.952259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214432
PEPMASS=497.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214432
SCANS=2949
320.136292	2728.314209
346.118958	437.89801
497.180023	2208.435547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214433
PEPMASS=407.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214433
SCANS=2950
33.797131	12.0
57.044727	93.0
66.77002	11.0
86.004173	11.0
92.048882	208.0
110.045517	143.0
116.853333	11.0
117.06395	95.0
147.069046	99.0
151.070984	93.0
158.09671	357.0
161.052643	67.0
166.06604	92.0
168.075806	101.0
170.058746	103.0
178.076996	270.0
184.075623	315.0
186.090149	20.0
214.083267	103.0
234.081192	120.0
345.147797	111.0
350.120117	11.0
390.142029	71.0
410.516205	47.0
460.559906	11.0
727.514587	11.0
916.544434	11.0
1075.880859	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214434
PEPMASS=429.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214434
SCANS=2951
200.059296	34.345684
385.144592	45.049889
429.134155	1265.396606
429.158783	52.776745
430.124451	43.006256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214435
PEPMASS=398.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2171396 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)
INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214435
SCANS=2952
67.028419	75.022263
77.038589	541.206543
91.054443	952.533875
91.064537	31.18969
93.069778	5082.904785
93.080154	62.188622
95.04847	33.520798
97.041336	33.390404
104.064453	47.976791
109.032486	654.52533
109.045151	190.819733
115.054756	60.141273
117.069427	181.749924
119.08519	141.150406
121.031754	93.662941
121.064629	5692.247559
121.075798	11.113891
122.03923	119.238258
123.03656	43.939575
129.814804	13.369167
134.040283	903.309509
143.058823	24.667824
145.063705	137.884796
147.036774	56.178425
148.043457	341.691315
149.065002	14.101168
150.03418	200.660828
157.039246	26.960331
160.041855	33.037434
164.051041	20.821115
175.028702	44.763004
176.03801	669.345703
190.054596	25.230682
219.056427	9483.09668
219.070847	55.58585
219.082397	15.241114
219.858994	16.903246
220.840729	15.70383
236.082108	331.97757
237.065277	681.442444
237.977417	13.174478
323.038147	14.289584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214436
PEPMASS=420.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2171396 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)
INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214436
SCANS=2953
258.065582	141.004211
259.050201	87.468109
360.111816	16.560984
405.108459	33.993622
420.133972	40.752872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214437
PEPMASS=405.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374886-51-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12
INCHI=InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3
INCHIAUX=FQGLDGKVKDPVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214437
SCANS=2954
116.100731	11.0
263.32016	11.0
298.166504	11.0
387.794067	11.0
604.739868	11.0
748.471924	11.0
1065.376587	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214438
PEPMASS=383.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374886-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12
INCHI=InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3
INCHIAUX=FQGLDGKVKDPVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214438
SCANS=2955
36.770653	11.0
48.648121	11.0
77.952187	11.0
91.030708	129.0
109.43676	11.0
134.01297	118.0
155.071869	149.0
181.080841	14.0
181.922974	14.0
197.071533	110.0
197.089172	67.0
210.791473	11.0
238.928757	30.0
249.112411	108.0
265.140442	37.0
276.488922	11.0
284.09314	67.0
284.101074	52.0
286.119202	81.0
302.144623	44.0
302.223816	21.0
311.10733	124.0
323.119293	63.0
324.150574	42.0
338.145782	62.0
354.42392	11.0
383.15976	651.0
597.54657	11.0
888.761536	11.0
931.305481	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214439
PEPMASS=372.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinmetacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)C=Cc1ccccc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C21H19NO4/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25)
INCHIAUX=NKPPORKKCMYYTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214439
SCANS=2956
67.055229	106.0
103.054222	134.0
103.0606	142.0
131.044144	56.0
132.052917	96.0
135.098785	49.0
135.117035	88.0
147.118561	104.0
264.159302	53.0
276.131256	85.0
333.936554	11.0
334.120239	11.0
384.149994	62.0
384.168457	65.0
649.764099	11.0
878.769714	11.0
1030.5802	11.0
1227.89856	11.0
1231.235962	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214440
PEPMASS=547.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMD 69943 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C29H34N6O3S/c1-3-4-7-25-17-16-24(20-34(39(2,37)38)18-21-10-11-21)29(36)35(25)19-22-12-14-23(15-13-22)26-8-5-6-9-27(26)28-30-32-33-31-28/h5-6,8-9,12-17,21H,3-4,7,10-11,18-20H2,1-2H3,(H,30,31,32,33)
INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214440
SCANS=2957
41.03875	93.878143
77.037857	58.375443
79.053635	84.933975
80.050537	305.785217
91.055061	163.526352
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192.097794	230.792664
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192.490387	12.013439
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193.121689	20.523849
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289.145752	129.034897
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328.141388	75.411148
341.159363	20.438372
341.190918	40.852226
342.188202	70.192459
370.191833	1948.309692
398.203278	54.958595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214441
PEPMASS=369.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161522-25-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VNMVYPKXIOJAGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214441
SCANS=2958
31.825804	10.646299
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263.110138	2988.959961
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280.113495	8874.581055
280.130402	107.790886
292.114624	104.662628
309.139435	1308.220581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214442
PEPMASS=296.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
INCHI=InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
INCHIAUX=QPGGEKPRGVJKQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214442
SCANS=2959
51.022469	42.457863
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221.070145	618.514465
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223.117889	269.601044
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233.106201	157.33931
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236.093994	6356.542969
236.115112	57.238438
249.100266	99.382614
250.796692	24.70149
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251.118378	84389.585938
251.137497	1925.124634
251.588837	121.910622
252.106216	28.765549
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252.37854	25.934055
252.41243	15.512627
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252.711975	51.616093
252.734604	35.6656
252.899429	10.517817
253.236588	26.785625
253.670151	11.961386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214443
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214443
SCANS=2960
39.006969	41.438335
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321.136871	70.179131
338.162262	670.84967
340.162781	86.08976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214444
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT1A modulator 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1
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INCHIAUX=RTHIBOYVHBRSHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214444
SCANS=2961
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382.158722	325.81723
384.174194	7299.770996
384.198547	56.849724
386.687469	13.724705
387.311066	36.582783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214445
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1
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INCHIAUX=OEGDFSLNGABBKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214445
SCANS=2962
23.761816	20.721537
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326.214508	39.792198
326.233612	10.553012
327.213623	64.978516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214446
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-3635 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2
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INCHIAUX=WZXFXUCKNJCHJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214446
SCANS=2963
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221.108902	80.379379
237.090836	894.558777
247.075485	1526.095459
265.08667	3578.26123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214447
PEPMASS=392.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TPA-023B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1
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INCHIAUX=PCZLQMGFNUNVOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214447
SCANS=2964
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377.108337	1444.484619
377.128357	38.894482
378.102997	57.551373
392.131989	2834.66748
392.258728	20.125656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214448
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-JBJ4VCT98Y [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KLAHZRONIHBPPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214448
SCANS=2965
65.038383	1340.039551
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273.117554	32.963188
273.123901	67.353027
337.104065	48.175568
429.153625	140.89566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214449
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LEQAKWQJCITZNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214449
SCANS=2966
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445.143616	47.988419
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214450
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kf-24705 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1
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INCHIAUX=HTKMOYJGKQSOKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214450
SCANS=2967
31.963593	17.388119
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227.090469	77.204025
227.362946	29.365616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214451
PEPMASS=546.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RGB-286638 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1
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INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214451
SCANS=2968
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300.07663	718.932068
402.15564	229.673569
418.22348	596.421631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214452
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bornaprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2
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INCHIAUX=NACJSVRGPPMZRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214452
SCANS=2969
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262.178406	101.374901
286.217316	85.968788
304.227325	1849.109131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214453
PEPMASS=330.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloperastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214453
SCANS=2970
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214454
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
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INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214454
SCANS=2971
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241.13295	1073.037842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214455
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
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INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214455
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214456
PEPMASS=429.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214456
SCANS=2973
38.962101	23.485453
109.063408	41.930824
139.075317	19.953232
323.115723	16.110392
429.119476	71.379845
429.132935	634.066711
430.140106	26.463619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214457
PEPMASS=407.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214457
SCANS=2974
37.056118	38.850483
43.017277	18.106236
55.05447	42.168541
57.044422	349.266357
68.012611	44.870045
69.008522	89.425285
92.049736	1898.541992
104.047859	72.306641
106.025261	13.450843
106.063889	76.985413
109.045311	279.617096
113.037498	31.216417
117.057991	236.901825
122.041061	259.376434
124.055115	156.633728
128.061676	40.262974
130.064728	535.973389
132.081284	327.660431
134.040009	121.724884
136.036789	142.11232
136.056259	513.586487
139.05162	32.662834
143.072281	568.892029
144.081802	16.439875
146.060349	99.674965
151.066696	266.001068
155.073425	80.429947
156.080856	420.271637
157.03717	38.405586
157.065292	54.769444
158.096481	2412.237793
159.0952	128.596924
160.04039	117.999344
166.064972	2388.60083
167.080399	15.488389
168.080811	581.664124
178.077438	6791.934082
178.094925	56.679546
179.073471	33.829632
183.068817	235.692505
184.076157	6261.04834
188.060059	453.966125
190.077255	203.075043
194.057663	152.452347
200.068054	56.514359
202.086823	458.527649
204.055679	489.360535
205.109467	15.781317
212.071518	288.92453
214.077576	1617.036865
232.087112	346.922516
317.122955	126.394814
345.150635	1090.401123
353.117737	139.846344
363.160187	400.859772
371.129639	1143.80127
389.141693	906.335632
390.127014	79.044174
407.148712	213.353806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214458
PEPMASS=398.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2171396 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)
INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214458
SCANS=2975
51.022007	24.991432
67.028023	25.974482
70.028908	59.183556
77.038338	629.676758
77.044632	45.372581
78.033195	15.724591
81.070244	18.503109
91.037247	23.540098
91.054077	709.305542
91.064705	10.784139
93.069923	5025.236328
93.075829	43.439388
93.079956	50.480858
95.029343	35.14436
95.041176	40.265587
95.048393	13.589217
107.027641	18.687193
107.034691	37.535095
109.032417	596.856873
109.044708	72.010056
115.054611	70.134117
116.049934	50.95528
117.069466	277.266785
119.085869	217.504517
121.030663	114.350311
121.064743	5377.712402
121.076233	26.742489
122.272537	13.778255
125.06192	31.562872
133.034607	45.110924
134.040588	647.663513
134.046036	42.721577
134.058472	17.543684
136.028122	19.071209
136.05571	87.640099
143.058273	75.310844
145.065292	122.560913
147.035416	17.708109
147.044083	23.880875
148.042969	427.739746
150.035233	326.402313
152.049515	26.587862
160.041428	30.224249
161.049805	15.515601
163.066391	22.515789
163.075195	21.219193
163.078415	31.942984
164.051147	54.594372
175.029709	29.091318
176.037704	675.664612
189.724075	15.449286
219.056107	10492.770508
219.065033	51.952988
219.072586	87.373886
220.200806	13.62706
221.053391	24.693983
236.08342	401.998627
237.06691	1050.628418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214459
PEPMASS=420.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2171396 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NC(CC(=O)O)c2ccccc2C)nn1-c1ccccc1F
INCHI=InChI=1S/C21H20FN3O4/c1-13-7-3-4-8-14(13)16(12-20(26)27)23-21(28)17-11-19(29-2)25(24-17)18-10-6-5-9-15(18)22/h3-11,16H,12H2,1-2H3,(H,23,28)(H,26,27)
INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214459
SCANS=2976
258.064301	235.514801
258.144196	21.327442
259.046265	120.975716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214460
PEPMASS=431.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
INCHIAUX=BHQCQFFYRZLCQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214460
SCANS=2977
55.054123	22.072491
83.0849	21.411201
105.070061	27.375469
431.228729	30.250797
431.278015	547.200562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214461
PEPMASS=426.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic acid [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)
INCHIAUX=BHQCQFFYRZLCQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214461
SCANS=2978
81.068954	124.889786
93.069801	121.179611
95.085884	101.0457
105.069473	131.280106
107.086166	88.391098
119.085808	120.31485
133.100876	112.183472
227.17952	198.134491
254.204102	72.16021
355.262299	583.53772
427.265381	43.702461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214462
PEPMASS=383.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374886-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12
INCHI=InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3
INCHIAUX=FQGLDGKVKDPVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214462
SCANS=2979
56.04916	139.322754
64.018623	522.060486
69.045639	75.414787
76.019302	111.16008
77.025734	153.935638
77.038834	203.432343
77.998512	105.19545
91.028549	205.644547
91.041901	96.779686
91.054482	78.361473
103.028786	87.479004
103.05381	34.308784
104.036545	150.421768
104.048897	96.954727
116.036766	714.681519
118.04071	56.585838
118.051979	91.149681
119.022171	262.604004
120.057671	61.538818
127.05368	359.545807
129.045349	147.59613
130.064987	110.719795
131.048035	122.724411
131.059753	250.865295
141.044647	58.899872
143.060883	280.04425
146.035431	1366.211182
153.056839	122.541618
154.065506	286.241302
155.062027	53.244354
158.083862	203.039474
167.075378	193.985474
171.066803	134.529663
172.088257	82.1007
179.060196	103.89637
180.06752	190.426041
181.07547	1145.871704
182.072937	67.007896
188.08873	37.273563
195.079483	233.738739
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208.087296	65.014534
236.106262	218.569595
249.113144	1682.508911
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263.129272	1436.279419
268.6875	11.697995
275.22287	10.196981
276.12381	161.417236
283.096161	330.805908
284.103424	537.681885
289.149628	50.563969
295.107941	29.703722
297.114349	51.567883
298.106018	36.36692
299.092834	326.723663
302.148438	112.302429
310.108734	321.831818
310.132324	111.989235
311.1297	226.458252
314.137451	163.672638
323.117981	187.469437
326.147247	86.762833
326.156067	100.037743
338.140442	2007.458984
341.112579	115.524986
352.156342	2136.806396
353.108673	97.652298
353.118103	85.758095
353.139313	40.875896
353.176544	78.310257
356.147034	80.16552
365.150787	167.077499
368.144196	37.463345
383.162109	19516.851562
383.18158	231.665298
384.848389	31.319334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214463
PEPMASS=547.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMD 69943 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214463
SCANS=2980
42.033955	157.817703
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229.100479	118.72715
235.097672	4840.851562
261.138031	136.665665
289.140961	121.699974
326.132233	87.235306
326.154175	86.790161
341.164917	17.730404
370.191895	1763.599487
370.209198	84.45488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214464
PEPMASS=532.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214464
SCANS=2981
67.055725	289.268921
79.054817	201.794632
81.069138	444.801514
103.054428	2045.319336
105.069809	6923.17334
121.064888	2066.156494
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196.100601	687.878052
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299.154144	3093.03833
366.204926	288.909515
367.216614	3135.002441
395.208862	683.00116
515.269958	321.230011
530.289001	49.594971
532.294739	2665.971191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214465
PEPMASS=554.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214465
SCANS=2982
28.339779	11.0
28.430162	11.0
29.858072	11.0
36.851707	11.0
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48.51432	11.0
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59.711136	11.0
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84.361038	11.0
119.796234	11.0
124.742058	11.0
131.568954	11.0
155.677948	21.0
173.507874	20.0
183.18042	11.0
191.999451	11.0
197.982208	20.0
230.396667	11.0
237.73967	11.0
238.001282	11.0
251.225464	11.0
277.562439	11.0
286.689819	11.0
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302.605377	11.0
305.146118	152.0
343.878967	11.0
348.88327	11.0
361.199799	86.0
362.080902	118.0
419.07843	11.0
420.739105	11.0
429.48233	11.0
434.470215	11.0
522.046204	11.0
540.434998	11.0
553.333923	11.0
554.280151	80.0
554.302307	46.0
554.605591	11.0
555.33075	11.0
563.394958	11.0
576.322144	70.0
605.410828	40.0
611.613525	11.0
629.81604	11.0
647.102234	11.0
650.783081	11.0
676.171204	11.0
728.387634	11.0
752.421021	11.0
814.372253	11.0
836.190674	11.0
882.333862	11.0
883.696594	11.0
891.069702	11.0
897.43811	11.0
964.338135	20.0
969.240845	11.0
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1000.805054	11.0
1068.322754	13.0
1077.14917	11.0
1122.625977	11.0
1134.443481	11.0
1144.962158	11.0
1146.259033	11.0
1156.789429	11.0
1279.459351	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214466
PEPMASS=564.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiocolchicoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2OC(CO)C(O)C(O)C2O)cc2CCC(NC(C)=O)c3cc(=O)c(SC)ccc3-c2c1OC
INCHI=InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)
INCHIAUX=LEQAKWQJCITZNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214466
SCANS=2983
57.033512	52.180252
60.144676	27.170465
69.034111	253.827118
71.047676	106.471344
73.011086	89.196487
76.020744	35.277237
81.03331	99.332382
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116.017014	67.797195
130.069321	51.747864
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153.039261	98.420578
167.070557	281.861023
173.059082	84.76899
181.057281	120.324226
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220.095459	127.303421
221.058243	110.44294
225.055878	37.518402
231.088409	93.714531
235.075943	315.80722
259.099426	66.888573
262.109924	92.05069
264.083344	85.145012
268.109802	793.454407
281.080963	154.700333
282.114532	71.566933
283.075287	202.468567
284.125824	558.403259
287.072968	97.845886
294.109741	40.031746
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296.105255	1105.134155
300.079224	269.789093
309.137573	278.420715
311.071045	271.923218
312.122986	1177.224365
315.107391	442.855988
328.072205	92.492744
343.099487	1643.777588
345.104431	374.646362
354.134979	1398.569214
354.159882	72.200188
357.132538	97.14286
359.115021	99.815971
360.127472	6377.78125
384.126648	858.355591
402.137115	9182.948242
402.169403	68.908585
522.181946	75.353706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214467
PEPMASS=296.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
INCHI=InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3
INCHIAUX=QPGGEKPRGVJKQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214467
SCANS=2984
42.03466	53.179874
57.058311	88.683815
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72.080849	1236.56311
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118.065292	286.494202
120.080246	471.334412
120.091415	55.933434
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166.065292	825.249146
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182.061066	93.363663
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207.090637	539.984741
207.098175	94.429344
208.075714	1161.487915
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210.077835	134.930984
210.106812	26.825079
221.070053	531.917908
221.106644	69.082649
222.090729	27.775707
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224.1082	25.635748
235.085144	594.719666
236.094238	5123.664551
236.102386	64.346733
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237.091873	52.332073
249.096313	149.844925
250.716202	21.039223
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252.152664	21.07382
252.233948	10.246009
252.531494	18.397541
252.766953	15.913637
253.434143	16.552153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214468
PEPMASS=252.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xibenolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(OCC(O)CNC(C)(C)C)ccc1
INCHI=InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3
INCHIAUX=RKUQLAPSGZJLGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214468
SCANS=2985
25.951963	62.547283
26.298805	26.489607
37.007927	59.895954
39.023842	481.438995
39.027355	129.891678
41.038815	715.395081
43.017605	104.072159
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55.017284	96.868279
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91.053925	2085.82959
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103.054306	1438.348267
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107.048683	208.31102
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108.078064	74.530312
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159.081848	57.67852
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161.10347	28.965439
196.132889	2508.960693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214469
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214469
SCANS=2986
41.03899	566.824646
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121.102371	291.255432
123.116814	5407.361328
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126.01049	4919.52002
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183.149216	114.362534
209.01387	160.081848
248.854172	27.323671
265.073669	4478.279785
338.164368	181.785461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214470
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT1A modulator 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCc2cc3c(cc2)n(C)c(=O)s3)CC1
INCHI=InChI=1S/C21H25N3O2S/c1-22-18-8-7-16(15-20(18)27-21(22)25)9-10-23-11-13-24(14-12-23)17-5-3-4-6-19(17)26-2/h3-8,15H,9-14H2,1-2H3
INCHIAUX=RTHIBOYVHBRSHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214470
SCANS=2987
44.978481	117.07338
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235.090088	859.450806
247.089706	196.082138
382.16037	492.652832
384.1745	7266.258301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214471
PEPMASS=546.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RGB-286638 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)cc2)CC1
INCHI=InChI=1S/C29H35N7O4/c1-39-16-13-34-9-11-35(12-10-34)19-20-5-7-21(8-6-20)26-25-27(32-31-26)22-3-2-4-23(24(22)28(25)37)30-29(38)33-36-14-17-40-18-15-36/h2-8H,9-19H2,1H3,(H,31,32)(H2,30,33,38)
INCHIAUX=XLSYZSRXVVCHLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214471
SCANS=2988
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386.189484	15.104359
402.156647	1033.789185
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444.20108	406.333008
536.187561	13.355407
546.261475	12.638753
547.286438	25.703346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214472
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1
INCHI=InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
INCHIAUX=OEGDFSLNGABBKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214472
SCANS=2989
42.034061	71.643135
44.049911	4897.436523
44.056065	100.039711
44.058777	12.360813
56.049568	70.329544
58.065586	100.226059
68.050468	53.657269
70.065239	307.898438
72.058693	24.027199
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72.091438	33.476822
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77.039619	40.944206
85.088249	86.946396
91.054131	374.612427
97.084885	37.422905
100.112152	16255.469727
100.120033	85.225899
100.257355	11.866368
101.109505	79.236397
105.069153	66.991608
326.211548	44.224232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214473
PEPMASS=411.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-3635 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC=C1c3ccccc3COc3c1cc(C(=O)O)cc3)cn2
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INCHIAUX=WZXFXUCKNJCHJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214473
SCANS=2990
43.018368	223.894608
55.0186	188.976471
65.038696	50.890751
77.037926	73.125473
91.054337	1255.918335
103.053627	82.016693
105.033546	148.027557
115.054245	3296.228271
127.052963	56.676949
128.061523	1360.213379
135.043396	199.552155
141.070084	36.578796
147.092499	42.223885
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152.062119	190.613861
165.071091	684.009216
177.070557	127.545204
178.07782	3704.01001
179.090836	14.314399
190.076477	114.452988
191.086319	1152.921509
193.101532	3637.013672
201.071594	46.177456
202.077835	1138.697998
203.08548	2228.174316
205.066177	87.722191
209.096146	206.138184
219.080307	966.996399
221.083893	58.204514
221.096375	4580.747559
235.078369	70.191635
237.091339	622.720459
247.074966	1590.465576
265.086243	3932.932373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214474
PEPMASS=392.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TPA-023B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2nc1
INCHI=InChI=1S/C21H15F2N5O/c1-21(2,29)18-11-26-28-17(10-25-20(28)27-18)12-6-7-15(22)14(8-12)19-13(9-24)4-3-5-16(19)23/h3-8,10-11,29H,1-2H3
INCHIAUX=PCZLQMGFNUNVOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214474
SCANS=2991
39.02356	41.499275
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42.034191	107.687256
43.018299	392.493774
43.023106	13.269615
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108.055153	91.445518
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135.047867	76.680107
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216.061569	42.636642
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228.060471	204.990204
233.05899	32.098808
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238.042694	35.621666
239.053635	2953.862793
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254.070053	66.364258
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282.107574	20.312469
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295.105103	60.191704
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298.079559	717.707764
298.093628	15.12611
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322.118225	84.168144
323.109924	888.871704
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331.09613	21.609638
333.093903	175.465134
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335.08844	32.308807
337.113129	82.639114
337.125977	1275.637695
337.135071	67.294296
337.13974	86.844574
347.109131	417.889893
347.118713	80.588402
348.096832	142.572601
348.106171	939.888489
349.093475	93.999779
349.112183	1780.775635
349.119965	26.486504
349.726746	22.401373
350.109497	70.552841
350.122162	1515.251831
351.097778	28.095694
351.108948	74.36496
360.081085	30.03174
362.082428	26.085135
365.04071	32.768135
365.120728	15456.337891
365.140106	94.825569
365.161682	14.454973
365.192444	16.577118
365.513672	10.774467
365.925171	17.460117
366.148285	33.343689
366.348907	22.201237
367.13382	30.332041
367.316284	14.347989
374.118774	88.536362
376.097076	28.854197
377.101166	22.904377
377.108368	1324.501465
377.121399	35.868385
377.142944	43.655369
392.132172	2282.782227
392.150665	25.732229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214475
PEPMASS=429.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-JBJ4VCT98Y [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cnc(OCc3ccccn3)cc1)CC2
INCHI=InChI=1S/C22H19F3N4O2/c1-14-10-15-7-9-29(19(15)11-18(14)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-13-17-4-2-3-8-26-17/h2-6,8,10-12H,7,9,13H2,1H3,(H,28,30)
INCHIAUX=KLAHZRONIHBPPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214475
SCANS=2992
39.023453	119.049667
65.038795	1574.453247
92.049576	8919.792969
92.058044	71.474854
93.047165	55.462894
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110.060043	1087.375488
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132.078796	20.32889
137.037323	36.874779
145.05304	42.555004
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200.066772	198.294449
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201.07486	673.079956
210.054459	57.354942
210.066605	382.469116
228.077011	5609.671387
228.09462	89.444023
273.120239	136.477173
337.102631	75.801003
429.154877	320.005737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214476
PEPMASS=704.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUDIODARONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)OC(=O)Cc1c(C(=O)c2cc(I)c(OCCN(CC)CC)c(I)c2)c2ccccc2o1
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INCHIAUX=ZXOSVKYCXLTVGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214476
SCANS=2993
44.0499	2291.325928
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703.430298	33.027588
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704.037537	30692.9375
704.071777	169.313599
704.236145	36.341568
705.06842	360.010834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214477
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kf-24705 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCc1cc2c(cc1)OCc1ccccc1C2N1CCC(O)(c2ccccc2)CC1
INCHI=InChI=1S/C26H27NO3/c28-17-19-10-11-24-23(16-19)25(22-9-5-4-6-20(22)18-30-24)27-14-12-26(29,13-15-27)21-7-2-1-3-8-21/h1-11,16,25,28-29H,12-15,17-18H2
INCHIAUX=HTKMOYJGKQSOKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214477
SCANS=2994
43.018391	256.319397
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55.018173	2389.970947
68.99749	45.15583
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129.0625	45.467369
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133.029434	83.702148
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226.307266	12.859971
226.334625	11.151937
226.532745	10.011981
226.886902	38.105053
227.068298	11.008081
227.081512	20.110596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214478
PEPMASS=362.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-37947 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GGOAQSGCBDRTHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214478
SCANS=2995
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888.728882	11.0
900.303223	11.0
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1176.598145	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214479
PEPMASS=351.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162444 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1
INCHI=InChI=1S/C18H16O6/c1-21-12-4-3-9(7-13(12)22-2)14-15-11(8-24-18(15)20)16(19)10-5-6-23-17(10)14/h3-7,11,14-15H,8H2,1-2H3
INCHIAUX=KVJNLOLCYGSWLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214479
SCANS=2996
55.054569	76.0
108.69619	11.0
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121.081932	11.0
125.265213	11.0
135.081497	95.0
136.061691	82.0
173.971451	109.0
183.252548	11.0
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436.823303	11.0
697.652222	11.0
855.373535	11.0
941.538086	11.0
988.46051	11.0
1005.111633	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214480
PEPMASS=329.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162444 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2c3c(cco3)C(=O)C3COC(=O)C32)cc1
INCHI=InChI=1S/C18H16O6/c1-21-12-4-3-9(7-13(12)22-2)14-15-11(8-24-18(15)20)16(19)10-5-6-23-17(10)14/h3-7,11,14-15H,8H2,1-2H3
INCHIAUX=KVJNLOLCYGSWLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214480
SCANS=2997
63.024025	66.204971
65.038872	460.521149
77.038506	693.440308
79.054558	619.300598
89.040573	389.439056
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107.049393	256.779877
117.034172	170.240891
119.047974	273.171112
123.044525	175.697815
133.026657	80.65802
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138.067764	74.695328
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144.054047	73.925781
145.027771	478.641296
147.044952	416.37384
153.068787	53.254585
163.039017	262.289917
173.023361	643.374573
191.033691	395.433136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214481
PEPMASS=330.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloperastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C20H24ClNO/c21-19-11-9-18(10-12-19)20(17-7-3-1-4-8-17)23-16-15-22-13-5-2-6-14-22/h1,3-4,7-12,20H,2,5-6,13-16H2
INCHIAUX=FLNXBVJLPJNOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214481
SCANS=2998
84.08065	106.561356
128.107117	195.212143
164.060165	29.616562
165.069809	13553.263672
165.085449	88.199745
165.097565	26.975409
165.758194	13.008811
166.049988	41.493725
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166.094498	108.604599
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201.033844	84.599113
201.046661	25387.367188
201.060883	65.603622
201.457901	21.156452
202.199982	24.576468
203.057678	32.061722
203.548325	10.418249
203.784882	18.771305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214482
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bornaprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C19H29NO2/c1-13(2)20-11-16(21)12-22-19-6-4-3-5-17(19)18-10-14-7-8-15(18)9-14/h3-6,13-16,18,20-21H,7-12H2,1-2H3
INCHIAUX=NACJSVRGPPMZRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214482
SCANS=2999
39.023384	112.137245
41.039124	329.624756
43.018497	39.458889
43.054817	285.613922
44.050079	120.099541
49.661171	30.476801
53.038151	37.961494
55.054775	371.467468
56.049694	2075.798584
57.034019	42.216412
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72.0811	1362.883545
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84.081993	115.460144
91.054077	2179.196533
91.062111	66.405449
91.630127	15.352748
93.070366	1132.603271
95.049988	32.331226
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95.094185	94.833282
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100.111763	344.572601
103.052902	92.318527
105.069618	415.936646
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107.050117	190.521484
107.083847	22.795773
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115.053467	46.858231
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116.11396	49.683773
117.069908	104.515526
119.061485	21.221289
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121.05851	18.693083
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129.069656	27.520647
131.049271	31.870625
132.057465	62.039455
133.065231	312.713623
135.081375	136.5784
141.068039	65.827232
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147.080963	477.730194
159.08075	50.236374
161.095505	33.436886
168.093842	22.349154
168.101868	479.371552
183.115875	71.739738
192.136993	125.999908
192.143356	36.712376
201.129578	54.113125
210.148743	267.956024
227.14328	363.40802
227.148758	57.997978
262.181244	244.646805
262.188232	42.143131
286.210083	16.314856
286.216553	39.300362
304.227203	2422.19873
304.240143	62.405727
304.262817	24.258879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214483
PEPMASS=497.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214483
SCANS=3000
106.066315	91.381538
257.051392	154.454651
320.136475	2910.977783
320.152161	117.807915
346.11557	898.995911
497.151703	78.62764
497.180237	2045.051636
497.197784	18.151949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214484
PEPMASS=475.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP-69758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
INCHIAUX=CRUWRCOXWORZBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214484
SCANS=3001
56.01231	51.684525
77.039253	226.525055
79.053551	163.016022
93.057373	193.618698
106.046753	26.408913
106.065025	15740.240234
106.077515	131.837082
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107.060059	37.210888
108.080704	2332.695557
109.089539	64.485428
134.059906	191.747772
144.045853	177.139084
161.064789	23.456686
161.071213	1020.203064
162.053818	221.97699
163.086884	709.533691
172.040833	109.182297
189.065445	651.743896
190.049133	277.354675
191.082138	440.432709
207.076675	3164.350342
207.101166	54.431637
217.056946	157.199707
235.071625	1331.104492
241.132782	990.297913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214485
PEPMASS=407.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
INCHI=InChI=1S/C22H19FN4O3/c23-17-3-1-2-4-18(17)27-12-8-19(26-27)25-20(28)14-5-9-22(10-6-14)16-13-24-11-7-15(16)21(29)30-22/h1-4,7-8,11-14H,5-6,9-10H2,(H,25,26,28)
INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214485
SCANS=3002
55.029293	97.218498
57.045143	527.395081
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78.033646	138.380676
80.046021	72.134483
80.050873	28.69968
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104.049438	286.069244
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122.03978	380.412811
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240.092438	71.068062
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343.133667	101.458923
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389.142456	1067.222778
389.172363	11.175717
390.137848	14.885062
407.153931	258.114899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214486
PEPMASS=429.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0557 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(CCC(C(=O)Nc3nn(-c4ccccc4F)cc3)CC2)c2c1ccnc2
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INCHIAUX=RMYZIRFUCOMQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214486
SCANS=3003
71.049004	31.73827
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137.059219	19.483421
166.97908	21.47542
385.140778	22.494957
429.133972	849.08429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214487
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2171396 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RQQTYVIPHKLYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214487
SCANS=3004
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238.064743	63.098953
277.075867	19.914547
339.13269	11.621908
1247.765259	26.072697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214488
PEPMASS=383.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374886-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nnc(-c2cnc(-c3ccccc3)cc2)n1-c1cccc2nonc12
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INCHIAUX=FQGLDGKVKDPVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214488
SCANS=3005
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262.121643	107.036613
263.129211	1545.454956
263.141144	106.393326
264.125977	23.488621
265.146729	17.583267
269.093567	85.261482
270.097961	116.431526
274.123535	40.262878
276.12558	76.668121
283.097473	422.576447
284.105133	549.55896
285.115051	133.886612
296.094513	41.532333
296.104401	10.283945
299.091034	224.566818
301.147919	140.82515
310.032532	25.699657
310.107971	184.431198
310.132416	182.772934
323.118713	256.444855
326.153534	66.524475
327.162018	52.694256
337.141144	107.540863
337.147125	47.234348
338.129303	46.676544
338.140564	2893.203857
339.132812	67.198906
339.15509	76.617599
340.15683	106.743134
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351.135223	106.554962
352.144684	92.253372
352.155823	2722.40332
353.114624	191.035553
356.151398	126.692528
365.15036	205.882019
382.162933	30.988457
383.161713	19519.792969
383.185486	146.847366
384.020721	12.763436
384.213043	38.793129
384.597382	26.04217
384.869598	19.216995
385.599274	15.406269
630.238647	32.633595
646.56897	15.760547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214489
PEPMASS=547.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMD 69943 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214489
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190.064774	1883.741333
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192.080505	43195.414062
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235.098007	4782.486816
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313.123688	55.048779
325.170288	77.261078
326.152557	52.444683
328.144684	122.916069
341.164368	115.796959
355.179596	54.121635
370.191589	1829.782104
371.191406	129.769562
547.38678	47.373241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214490
PEPMASS=569.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMD 69943 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ccc(CN(CC2CC2)S(C)(=O)=O)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=BKGUAOVTWDGOAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214490
SCANS=3007
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571.787781	46.0
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1177.869873	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214491
PEPMASS=532.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214491
SCANS=3008
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533.367188	19.722435
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535.77356	36.808792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214492
PEPMASS=554.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214492
SCANS=3009
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1021.188965	11.0
1163.661011	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214493
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2
INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214493
SCANS=3010
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213.125961	413.43396
229.036652	889.672974
229.04985	87.777962
297.117523	58.583469
297.126373	91.655998
314.127441	2602.449707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214494
PEPMASS=348.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNS(=O)(=O)c1c(OC)cc(N)c(Cl)c1
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INCHIAUX=YSWVLPFCGJOQQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214494
SCANS=3011
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219.982651	1466.522217
348.114471	4465.440918
348.153687	52.764927
349.126556	225.251877
350.101685	142.468536
350.132446	55.542572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214495
PEPMASS=408.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIDISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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SPECTRUMID=CCMSLIB00016214496
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214497
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016214497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214497
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016214498
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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288.05191	83.633568
288.059326	72.678848
288.082886	275.943237
297.070587	51.704678
297.07901	1201.917847
298.068665	51.267754
299.070862	84.299118
299.076752	346.770905
313.066467	79.518127
313.075317	366.712769
313.083923	46.743679
314.081848	835.540283
315.07019	223.104645
338.081421	48.302185
352.06012	71.033676
362.103455	102.404785
377.10495	88.923882
378.076172	56.643375
379.084076	71.48172
388.085938	91.463295
390.088654	358.014954
390.095337	183.480286
391.107025	69.29705
392.117126	72.87735
393.089691	46.547146
394.109131	126.831909
403.106781	78.124115
404.114502	81.423485
406.09491	46.492714
414.056702	170.109055
420.112762	124.641518
421.101135	48.501705
421.118713	320.063812
422.117706	69.225639
423.111908	46.952599
426.05719	205.823929
428.051178	51.340252
428.058807	56.146263
442.05246	192.694336
443.058594	47.885246
454.050934	10378.224609
454.070068	87.640785
454.075623	56.301254
455.084686	76.849937
456.048218	4325.77002
456.06604	5706.240723
456.087738	56.371967
457.096954	78.742599
458.045746	68.484055
458.063446	2625.845703
458.098267	62.69936
459.095917	60.419724
460.060822	77.254395
485.093903	396.617981
486.09259	60.491718
487.091888	136.327393
564.137817	92.278458
576.115784	49.539497
592.128174	282.280304
592.135071	142.294678
594.125977	70.968613
594.142212	46.95332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214500
PEPMASS=461.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECARFARIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F
INCHI=InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
INCHIAUX=QFLNTQDOVCLQKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214500
SCANS=3017
65.038933	161.21257
68.996315	110.412254
77.019562	411.178406
77.038513	2583.569824
79.054382	3593.713135
79.061394	207.529541
89.038315	72.054283
90.04657	70.789665
91.054619	380.553558
93.033806	276.330017
95.049179	284.333527
103.054497	919.621887
105.032654	142.837692
105.044731	121.199554
107.029373	15.3471
107.048782	14136.307617
107.060791	209.947922
118.041405	284.655823
120.019173	193.63121
121.028297	5571.840332
121.041458	63.687321
131.048645	908.091553
135.044006	521.285767
145.006195	186.675125
146.034973	115.445755
147.042679	659.055481
159.043701	26.819939
165.070404	99.271416
167.086517	113.608734
174.032501	62.412289
175.038971	24919.990234
175.053391	236.332092
176.141769	12.727628
177.069977	86.989052
178.077377	183.057312
195.083603	98.5858
223.074844	227.6147
249.055771	71.275818
252.079605	163.767563
279.065369	5709.33252
279.077454	126.12262
287.046753	172.193085
297.075378	573.623535
299.047577	162.805557
339.04425	98.528694
461.082062	4666.13623
461.110046	89.683098
462.111389	60.104958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214501
PEPMASS=607.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC647055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14
INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)
INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214501
SCANS=3018
55.055012	112.023796
56.049938	26.726656
58.065289	602.027466
70.065331	141.05899
72.080917	74.940376
80.948021	45.936337
83.084717	122.17923
86.059258	104.957581
99.067886	39.332928
100.0756	5762.358398
100.087463	37.185692
106.06559	32.920071
110.058182	53.704662
112.07589	124.860649
112.098999	63.244106
130.109695	204.398911
130.120636	12.787907
248.10318	44.404705
248.112183	81.427521
253.123749	39.929527
259.086517	28.797243
259.100555	101.047951
260.107178	258.097961
262.085327	177.547592
288.100159	422.268921
301.132019	37.292053
302.115997	63.837322
315.147064	37.23843
316.096558	661.243591
316.168488	120.457199
327.111633	44.034737
341.121735	63.725342
342.182892	147.168335
342.188446	165.921661
344.162781	235.287369
345.159637	802.459473
345.173492	68.139282
346.156738	99.948395
346.171722	39.599621
370.178772	1090.458862
371.143341	75.095299
373.154663	2297.928711
387.171844	70.160141
395.172882	35.945255
398.175873	1875.430664
401.218536	48.726913
413.186371	48.489613
413.202148	46.504917
414.187714	120.758293
415.164154	39.930538
417.205994	163.245377
418.206238	93.309372
427.238281	4117.798828
427.256073	71.529785
428.261688	26.641607
429.265411	14.604898
444.179443	44.931271
444.191711	195.159454
445.18457	56.539242
446.207794	4759.215332
447.576904	11.321449
448.201355	54.330894
452.233948	3190.309326
453.218842	71.522476
454.226501	42.257729
455.23288	10954.791992
455.259796	85.706848
455.280243	22.950798
456.259338	31.256321
456.271851	27.143265
456.417023	14.599168
457.193573	29.436535
457.255798	40.259193
457.270447	44.174461
469.209747	93.752197
469.248932	172.073486
470.245392	772.413147
471.227478	761.313965
497.242767	102.578522
498.279388	18.56254
499.279755	59.006981
500.290924	259.658905
510.272186	188.973648
526.270996	188.579239
527.300842	466.007904
528.178162	22.440924
528.285583	21633.628906
528.3125	244.152695
529.232605	17.49053
529.722778	11.084334
529.879944	16.297102
530.143555	13.730325
531.566589	16.693548
532.185608	46.549416
577.87323	30.370258
607.259338	434.937134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214502
PEPMASS=473.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Corosolic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)
INCHIAUX=HFGSQOYIOKBQOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214502
SCANS=3019
43.018597	106.0
48.78413	11.0
67.05661	91.0
69.518578	43.0
79.053009	95.0
83.085037	234.0
83.092964	100.0
85.064484	135.0
91.054756	129.0
93.068024	234.0
95.085564	834.0
95.308662	11.0
104.92347	92.0
105.069336	242.0
105.076363	88.0
107.087135	838.349548
109.100563	356.0
119.082916	268.931946
121.102036	221.0
123.115242	87.0
123.122215	125.0
133.102066	231.0
135.115875	306.0
137.132996	54.0
145.102676	185.0
147.115021	242.0
148.851746	13.0
149.106705	80.0
151.111771	98.0
160.121414	151.0
161.140579	75.0
163.113907	169.0
163.146484	77.0
163.574066	11.0
164.126923	111.0
173.136795	122.0
175.149277	78.0
177.166595	324.150238
177.173386	112.0
179.110321	110.0
187.149551	279.0
188.385574	12.0
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192.181274	74.0
203.177841	196.0
203.183197	101.0
204.778732	24.0
205.158936	643.0
206.199371	87.0
217.155365	101.0
217.183136	11.0
221.191833	73.0
253.197144	78.0
285.174591	54.0
285.190491	64.0
285.628296	40.0
287.252441	61.0
293.498932	11.0
295.246582	140.0
299.535309	11.0
313.254211	133.0
327.436615	11.0
339.267761	82.0
409.343384	259.0
412.370728	93.0
427.354156	12.0
437.342194	206.0
475.31842	62.0
476.428497	11.0
529.469727	11.0
579.851013	11.0
581.864807	11.0
616.929443	11.0
721.934448	11.0
756.590149	12.0
1070.675415	11.0
1128.712158	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214503
PEPMASS=345.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adenosine kinase inhibitor GP515 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O
INCHI=InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15)
INCHIAUX=LTTBFVDMHCIDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214503
SCANS=3020
23.183817	11.0
44.051762	115.0
45.032871	132.0
68.05188	118.0
82.958443	160.0
87.06498	114.0
89.022018	118.0
107.049698	122.0
108.041611	99.0
114.057297	102.0
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124.967659	85.0
130.120132	11.0
132.06279	234.0
132.06813	192.0
132.939041	119.0
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148.063324	143.0
158.95694	101.0
186.963318	451.0
188.961594	121.0
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198.226532	95.0
206.908157	63.0
213.972595	7772.0
213.989258	85.0
214.969299	333.881195
215.591309	28.0
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215.96936	2655.312256
215.983521	97.0
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230.047546	65.0
245.044174	62.0
255.982925	163.0
257.511414	13.0
268.998474	12.0
305.045807	83.0
694.566406	12.0
715.904053	11.0
848.896606	11.0
863.473877	11.0
1237.086792	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214504
PEPMASS=357.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL926206 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1
INCHI=InChI=1S/C14H20N4O5S/c1-8-11(13(19)18-14(15)16)6-9-4-2-3-5-10(12(9)17-8)7-23-24(20,21)22/h6,10H,2-5,7H2,1H3,(H,20,21,22)(H4,15,16,18,19)
INCHIAUX=RHXRMOPPAISNSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214504
SCANS=3021
60.056744	151.009384
69.007858	216.734512
77.037788	136.268005
79.054565	210.325104
80.048996	65.604752
86.034866	54.673016
91.053528	115.119286
94.064835	165.946243
103.055115	42.088413
105.069679	225.025253
106.06514	708.607361
115.054497	99.161453
117.07077	334.231934
119.072853	136.517502
119.08461	199.827255
121.064011	69.003113
122.059792	226.775909
128.061844	260.088135
130.065094	612.581726
130.077515	79.763077
131.086884	167.363525
132.080627	491.334015
143.084656	191.334259
144.080917	289.955414
145.089172	339.387115
145.100891	310.631989
145.107941	59.733707
156.081009	68.833946
157.072617	81.404778
157.088882	510.002472
158.061172	335.879028
160.111649	2385.725098
172.111572	660.620667
173.097534	69.994644
174.12764	135.273636
188.106827	9525.169922
188.975479	34.332386
190.127045	50.225281
200.107773	936.445374
218.104843	147.453522
218.117401	12606.083008
218.138672	64.636269
242.128922	606.757874
260.139343	2069.812988
277.165436	1458.596313
298.074188	352.345001
340.096497	562.57196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214505
PEPMASS=404.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5312779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN
INCHI=InChI=1S/C19H22FN5O4/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28)
INCHIAUX=FBFAUZJZQKXEGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214505
SCANS=3022
57.069912	312.427795
97.078163	52.56649
147.048691	117.31398
171.13765	188.613266
175.064484	162.100998
201.070312	30.648127
203.060654	65.279213
228.076874	57.656918
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256.074432	202.719437
258.068268	55.456375
270.126678	58.742802
284.069611	296.892761
299.150757	53.418686
301.117981	47.055862
302.08075	66.544746
315.087402	42.340427
323.114258	80.292046
325.109467	166.124756
327.150452	1860.635742
357.13208	33.657684
386.161804	2361.291748
386.181091	43.571217
387.187134	89.034401
404.17157	316.553345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214506
PEPMASS=598.82
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPODATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
INCHI=InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)
INCHIAUX=YQNFBOJPTAXAKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214506
SCANS=3023
21.207199	56.829899
44.049679	207.536041
46.065464	3182.594482
57.044949	242.365265
58.065037	224.973648
103.054054	44.294666
117.058296	73.074768
117.068916	145.800797
118.06324	122.439941
130.06456	315.47052
131.060867	148.276459
132.080383	879.474854
133.088379	75.235603
134.060318	120.1716
144.081802	252.343903
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146.096466	335.293884
148.075806	142.402145
157.051559	134.554535
157.070496	130.985138
158.057297	76.23848
158.083649	123.29113
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159.091125	850.551636
161.069458	225.844833
171.067154	108.723923
171.090912	152.495438
172.099075	200.223709
173.082001	79.859116
173.107193	5507.493652
174.100174	65.148781
174.117371	462.596252
176.070496	381.53476
177.081177	164.07196
199.08699	161.311096
200.094376	440.987305
203.082932	169.660583
217.095001	239.856979
270.96109	74.595055
272.988495	263.898102
281.941437	66.942383
284.96106	80.808578
284.987427	202.28476
285.969177	122.587265
285.996552	60.117378
299.003143	205.909943
299.954407	140.184357
299.982117	121.89045
299.98941	50.055496
301.020386	970.534729
301.965515	33.286804
301.987366	15.764384
302.028992	42.707485
303.983032	258.410248
317.989258	92.119942
317.997681	658.622009
326.99884	2003.272217
327.013733	106.480392
328.375824	10.797132
344.002625	147.50296
345.009369	8685.675781
345.033722	88.120316
345.06073	27.038443
383.877991	70.740242
399.890656	136.22818
410.888062	85.460548
412.90094	406.614471
426.916962	5365.161133
429.878693	198.903671
443.89209	209.906876
452.903259	27.414204
454.910065	55.954483
456.891266	604.044556
470.906006	1559.192993
539.807861	208.957321
553.760132	262.800781
598.818359	33768.25
599.845093	251.009476
600.467102	17.543783
600.843994	61.391769
601.535645	33.459095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214507
PEPMASS=423.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-488043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1
INCHI=InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
INCHIAUX=DBPMWRYLTBNCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214507
SCANS=3024
51.023869	43.978008
77.038681	3011.497314
77.047844	105.000519
80.050331	141.924698
94.030205	74.321342
94.066086	123.228271
95.049316	90.169846
105.020561	93.947792
105.033699	15052.796875
105.046234	319.062714
105.053818	45.576164
117.044548	128.466919
118.028221	126.732376
119.023338	31.10416
119.060394	220.684372
120.044739	143.849197
121.076111	74.580772
129.045853	117.158386
131.06076	94.128494
134.047241	1248.268677
143.02153	63.635567
144.032578	59.439487
145.039001	505.558624
147.053604	358.875763
148.001312	134.281967
148.038864	109.016899
149.073471	36.33873
150.056259	48.574574
159.013977	54.445824
162.042435	1318.327515
173.035446	578.829285
174.091217	72.567406
175.013077	1965.840454
175.050278	404.077576
177.065399	502.658752
180.053223	112.087738
190.037231	7358.445801
190.054672	119.673668
190.065109	97.274803
191.035141	118.365562
191.118057	60.908867
191.21286	21.98801
191.261383	21.46381
192.049911	119.550926
193.025208	129.035782
205.06105	42625.222656
205.078354	271.954681
206.262375	36.83271
206.667984	10.998596
207.061676	91.386024
208.04689	438.066803
217.096115	134.328278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214509
PEPMASS=458.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bentamapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1
INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214509
SCANS=3026
42.034344	48.574104
56.049198	114.593948
58.06654	40.2845
69.056435	27.985115
70.064835	50.696949
71.036865	46.731152
71.073318	221.455765
78.046394	169.669601
86.059883	50.843567
91.054352	820.5979
93.071823	13.217052
98.060982	569.671753
103.054642	325.201416
104.062073	1955.609253
104.068108	66.902939
104.074959	52.491501
105.069786	1140.494507
107.084839	17.969542
115.054977	31.015362
117.057381	82.671196
117.070412	382.168274
117.077423	44.195545
118.06517	209.996887
119.073616	81.148682
119.08577	298.730652
127.056877	27.094009
129.069244	87.158737
131.072784	95.458992
131.086075	107.155258
132.081635	357.228851
143.073608	45.516659
143.084213	34.299335
144.081741	351.127228
145.100266	15.148796
146.096527	186.85379
148.077057	53.282001
158.097443	27.331949
160.110977	125.059555
162.088898	52.98156
188.09903	13.515462
190.123016	2161.870117
198.075119	21.261505
226.043121	32.535751
243.095947	22.434311
252.024307	54.044792
252.046509	76.037376
267.031982	56.882164
269.046783	28.302639
269.053894	24.178085
277.081726	54.790268
371.096924	1265.59729
372.082336	23.265289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214510
PEPMASS=493.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3
INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214510
SCANS=3027
77.038834	209.862152
91.054192	20435.552734
91.061523	185.399872
91.066566	53.897602
92.098137	23.55036
101.03965	99.356728
103.053947	1878.441772
103.064514	85.243179
105.033363	133.145767
105.057587	527.018005
109.044731	9384.998047
109.054123	60.763638
109.747185	15.21797
119.048576	990.953674
121.044502	1139.484009
122.060471	233.853104
123.068222	1850.046509
132.043533	283.907196
133.044418	52.45779
133.050827	444.207703
133.078506	40.855751
141.050171	27.627712
141.069824	96.354248
149.03952	358.082886
149.071121	512.686951
150.078827	3643.294434
153.073532	38.405155
155.08345	91.116478
165.069595	245.658997
169.045975	637.886292
177.072632	82.793312
178.078033	2070.512939
179.085358	6290.70459
179.098465	129.378159
181.065063	46.817902
182.07312	105.195801
183.056564	20.934986
184.068573	313.580841
186.023087	58.827984
196.089249	59.926468
197.095535	666.287964
199.091232	814.643616
207.080246	870.049255
207.092712	318.877411
227.085968	495.352417
229.064499	4106.729492
229.927521	15.623241
246.748795	52.304932
246.995239	30.905973
247.093231	19335.103516
247.117188	18.218336
248.107239	19.986067
248.12085	34.570484
248.136475	25.467386
248.218063	12.214911
248.257278	55.23394
248.44577	16.976656
248.667206	15.271987
475.14444	21.693113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214511
PEPMASS=515.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3
INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214511
SCANS=3028
211.059784	42.127125
217.0802	25.768675
397.151367	97.781296
515.139771	159.095093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214512
PEPMASS=479.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7545 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
INCHIAUX=DTDZLJHKVNTQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214512
SCANS=3029
42.034645	65.150887
43.018917	74.575661
72.044746	1247.228394
72.05233	82.108826
79.054741	64.572632
98.999275	64.554237
103.017113	95.945442
104.026054	219.023376
113.020973	137.545227
120.080505	478.055573
121.028435	851.67041
126.011147	156.553497
127.018654	353.135925
142.005142	159.303299
144.000977	61.913933
148.075668	68.77037
149.082886	190.387024
154.004135	53.788265
173.977066	1758.166748
173.985016	132.463699
174.96344	11.19389
175.973679	387.44809
266.016052	105.925529
293.997955	171.006042
295.997498	19.953804
305.981934	26.145187
313.986267	164.626907
315.982941	24.045511
321.98645	41.690556
321.994415	152.619598
329.982819	116.827202
339.055908	1447.825806
341.051147	217.603973
349.044739	37.449398
351.0354	36.784893
367.051575	218.46344
369.04834	109.546059
433.056122	60.504131
434.00708	2962.095703
452.0177	97.740791
478.991302	12.013985
479.010986	48.508251
479.065247	3395.188721
481.061768	1090.286377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214513
PEPMASS=422.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214513
SCANS=3030
146.037323	121.610931
343.070282	59.811317
363.080933	33.608562
376.087006	278.714752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214514
PEPMASS=400.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214514
SCANS=3031
38.015369	49.236126
39.023224	192.050797
41.039051	557.907227
55.017628	340.062195
59.036865	43.713093
59.049076	5054.812012
175.068222	58.457355
177.045609	128.472534
205.07666	258.067688
219.094543	45.135201
231.047745	20.886595
231.055817	1492.40686
231.063141	86.792412
232.979263	16.642698
233.111649	41.150303
259.086548	317.492249
261.066315	939.307373
289.09787	5904.118652
289.110107	105.795372
290.090179	14.899545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214515
PEPMASS=394.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DARODIPINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214515
SCANS=3032
30.305822	11.0
50.608707	11.0
156.324402	11.0
196.063202	101.0
235.48201	20.0
317.296478	11.0
320.094696	86.0
373.612762	11.0
395.218597	106.0
944.389648	11.0
957.641296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214516
PEPMASS=372.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DARODIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214516
SCANS=3033
43.018166	178.948425
67.018028	97.825729
79.053963	674.019348
82.06337	83.18087
91.054558	70.694054
92.049385	65.200935
105.043617	170.065857
106.064812	454.790619
108.043442	200.089371
114.047005	89.581566
128.04921	292.861694
128.881607	19.500795
130.06488	390.692169
136.037994	246.842712
140.049515	523.642883
152.07016	650.877502
153.056076	1135.696411
166.053894	206.743347
169.046921	96.165558
169.091415	77.15905
170.059235	102.221115
171.052536	201.98703
179.059738	495.076508
179.072495	82.200531
181.076218	409.576233
183.069199	572.913757
191.061462	322.731995
193.064011	756.702576
193.076721	328.120117
195.054474	54.913616
196.076096	58.428284
207.078796	426.157837
208.086075	1696.393311
209.048264	573.797852
221.069687	373.252319
222.079788	2590.6604
225.089935	95.873329
234.064575	88.4552
236.079773	361.204529
237.066116	466.119598
239.045151	210.963791
239.058304	63.89949
240.08754	810.892883
249.070511	69.797035
250.073792	4949.491699
250.090958	11.980071
258.076263	93.157372
262.060028	135.384674
263.070068	367.595337
268.12085	657.991882
278.129028	48.488773
280.063232	32.095261
280.07196	5620.817871
295.108704	637.751038
326.113403	1959.490601
342.15979	133.245331
344.176331	25.560722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214517
PEPMASS=415.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gestonorone caproate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
INCHI=InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3
INCHIAUX=XURCMZMFZXXQDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214517
SCANS=3034
33.512917	55.0
39.023258	85.0
41.039059	363.0
43.018337	1898.544922
43.054722	1291.167114
44.189468	25.0
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107.085373	376.0
109.064545	3277.136475
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130.082504	110.0
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133.064026	100.0
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146.109009	84.0
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177.129486	89.0
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183.117722	771.0
185.1306	200.0
186.105347	100.0
187.148682	255.0
189.13002	90.0
191.107193	93.0
191.144104	140.0
195.118698	89.0
197.095978	60.0
197.131683	568.0
199.114243	92.0
199.143021	377.0
199.148727	509.0
201.127197	100.0
209.134888	78.0
211.111023	91.0
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212.15976	96.0
214.132721	170.0
216.146057	165.0
219.110825	132.0
223.147934	397.0
227.145752	65.0
229.157486	71.0
231.139877	116.0
236.152496	76.0
239.178406	1343.078247
241.157806	119.0
253.159668	101.0
255.172241	270.0
257.156158	69.0
257.189087	1388.0
257.20163	216.0
259.703705	43.0
261.163635	66.0
271.161438	37.0
276.204651	102.0
281.190399	472.0
299.200104	448.0
373.178741	101.0
416.338226	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214518
PEPMASS=348.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNS(=O)(=O)c1c(OC)cc(N)c(Cl)c1
INCHI=InChI=1S/C14H22ClN3O3S/c1-3-18-6-4-5-10(18)9-17-22(19,20)14-7-11(15)12(16)8-13(14)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3
INCHIAUX=YSWVLPFCGJOQQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214518
SCANS=3035
39.030464	114.873611
41.044979	110.711998
42.040844	1224.411011
42.049118	65.369377
43.061741	100.175087
44.05624	211.759338
45.447342	33.303623
53.043636	125.010857
55.058796	3839.401123
55.065079	97.230553
55.746174	23.095758
55.754383	12.536797
56.053951	6502.537109
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63.02663	334.382233
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68.052811	343.923737
69.07283	631.712097
70.067841	2465.421631
71.075943	350.309143
77.039978	66.126526
78.035995	202.375443
80.05143	228.810562
81.059349	157.03981
82.067154	2155.97168
83.991089	54.131332
84.082626	37613.609375
84.093651	340.863464
84.492905	37.202965
84.532944	24.282021
84.733139	22.765388
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84.846359	11.431938
84.857506	13.206987
84.967697	28.051609
85.009789	10.838631
85.078522	24.35799
85.385971	18.564981
85.830803	23.868778
89.016739	79.08123
90.035416	2938.76123
90.04641	166.11232
90.055481	80.814095
91.04332	77.530144
92.051712	282.692566
93.058792	1765.599609
93.071091	167.989716
94.030312	115.798401
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96.08226	205.64299
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98.097809	31381.445312
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98.162346	18.800644
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98.70472	29.686508
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99.106918	157.472473
101.015877	64.780655
108.045395	414.469879
108.080597	85.579514
109.052864	4466.179688
110.097359	2597.523682
111.994148	32.652405
112.08828	43.22551
112.100731	92.258041
112.112831	59779.625
112.125786	508.219147
112.274391	13.507176
112.419151	35.349419
112.425743	22.147924
112.717354	16.461941
112.792397	10.731602
112.799072	15.451404
112.901283	33.303623
112.987854	61.87466
113.003105	412.159851
113.368835	13.596597
120.044632	354.926147
121.06517	31.426506
125.107498	146.243469
126.010887	3844.293457
127.124977	424.293488
128.007034	337.240082
128.025864	591.190063
128.997833	376.866486
129.137909	151.467194
136.03949	119.271698
140.997177	877.029236
144.021469	3437.693604
144.036621	75.983681
156.022003	354.898438
163.053192	276.513641
172.015793	3967.017334
191.084778	15663.875977
191.297653	36.444645
192.226532	19.476646
193.081207	279.259216
219.98259	1308.953979
220.000046	32.445908
221.976105	52.567646
329.265381	23.453571
348.114197	4044.46582
348.131287	102.727646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214519
PEPMASS=408.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIDISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C
INCHI=InChI=1S/C22H34ClN3O2/c1-17(2)26(18(3)27)16-12-22(21(24)28,19-9-5-6-10-20(19)23)11-15-25-13-7-4-8-14-25/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,24,28)
INCHIAUX=GTEPPJFJSNSNIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214519
SCANS=3036
43.023594	193.922852
43.060078	105.006027
60.04821	52.38166
67.058083	203.893127
70.068054	116.003792
72.083092	1593.229248
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102.091614	160.610962
114.090714	262.326935
116.062164	284.050842
125.015884	1360.629761
128.063568	260.369568
128.107147	7492.314453
128.192398	12.983
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129.702271	31.757797
130.066483	257.615723
137.015594	437.50766
139.01207	96.693855
139.031631	521.013367
142.077103	379.25705
143.074295	101.344269
143.085846	2059.790527
144.093445	3520.602051
151.031479	2067.314453
153.028412	159.170105
159.082565	30.866159
165.045944	28.320755
165.050461	331.526825
166.042603	228.714462
167.074707	77.179016
169.08754	62.600643
178.043732	163.934387
179.061722	4595.420898
179.075668	100.450027
181.058655	569.911865
181.837875	51.541008
194.071625	208.767426
195.045563	104.814873
196.07074	69.534477
222.067749	5745.385254
224.065247	1411.283203
246.10379	249.587006
263.131409	107.721901
264.078918	268.543121
264.115021	11925.398438
264.137115	75.565933
266.124298	155.30835
281.103729	116.561005
281.139893	1595.942139
282.151825	116.394135
283.138397	357.760529
307.153931	241.058975
323.152252	22096.652344
323.17392	255.573074
324.355408	45.069916
325.126556	15.689668
349.205505	402.164032
349.217957	58.488335
391.214386	236.502014
408.241058	2850.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214520
PEPMASS=349.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=951155-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)
INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214520
SCANS=3037
42.040974	41.985855
43.047714	31.766842
44.055614	639.610291
51.028107	207.152847
53.0439	54.018291
55.059189	169.804001
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70.067886	550.070923
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143.073502	98.95253
143.084427	38.651161
145.086319	34.058662
146.096924	126.350349
156.079102	62.695747
157.085953	92.40461
158.094666	78.408676
178.079559	39.263824
182.095581	38.838512
184.111664	35.875332
186.126251	206.697006
188.143616	1033.490967
205.088913	64.355232
213.139526	56.794235
214.145416	122.761711
217.1698	193.323822
219.18576	3466.124756
219.195435	126.976189
220.112579	665.279724
223.13826	41.239071
224.144226	72.212967
225.147934	30.271482
226.158615	42.321758
232.114838	48.367157
234.127777	55.490894
236.108505	59.82317
238.124817	40.439793
245.162827	88.049553
248.141449	38.943451
274.159851	174.649078
275.161652	35.590603
300.175476	148.690323
306.185181	43.126331
331.217041	1997.690308
331.228058	40.71822
332.223969	184.002258
347.207214	43.160854
349.227783	11661.962891
349.245697	50.03297
351.227844	58.015518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214521
PEPMASS=458.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bentamapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1
INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214521
SCANS=3038
42.040665	69.403397
56.053555	152.979462
71.07637	39.187065
72.04776	49.720837
77.041786	39.665882
78.04879	88.083885
86.062462	186.125519
91.055748	756.366577
93.070518	50.622196
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103.056335	156.099213
104.062805	1010.141968
104.066414	30.631218
105.070778	1256.728271
115.055405	37.977451
117.058174	82.044868
117.071159	360.55426
118.066101	209.051468
119.086861	275.684906
121.065994	73.227921
131.073715	84.19146
131.08786	65.695381
132.080444	235.477921
144.080795	369.293793
145.101685	31.330517
146.09729	268.120331
148.108673	18.514336
160.109512	28.697052
161.081696	35.805
173.096329	36.288292
189.115829	36.241859
190.122147	1670.129761
190.1353	47.515236
226.04129	25.84758
252.018433	26.535593
252.048248	37.485664
277.079712	115.097366
328.088196	42.702957
370.0784	22.823526
370.088226	39.236362
371.096527	562.119629
371.198944	17.738266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214522
PEPMASS=390.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9316528 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C
INCHI=InChI=1S/C22H31NO3S/c1-16(2)12-23-13-19(25-4)14-26-21-17(3)15-27-22(21)20(24)11-10-18-8-6-5-7-9-18/h5-9,15-16,19,23H,10-14H2,1-4H3
INCHIAUX=GDXHUQOLWNEHCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214522
SCANS=3039
38.022781	51.665081
39.030373	49.195377
41.045261	379.688141
43.025608	65.853813
43.333557	17.134079
44.056217	364.482758
45.039566	146.686539
53.044399	57.827511
55.023716	75.030624
55.058796	163.7146
56.053867	6764.911133
56.059826	146.488007
57.07423	6689.631836
58.069267	284.9263
65.042336	43.565292
70.068001	1228.859375
71.052246	208.219284
72.083046	194.05278
77.04068	305.941742
79.056099	506.148834
84.082375	103.935799
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88.077827	1181.538086
88.088326	68.867393
91.055664	7035.622559
91.062515	53.774021
91.074905	16.66839
92.332077	28.299965
95.088562	113.857338
97.012505	69.925507
99.028694	117.357033
100.113327	32.379673
103.056053	268.431488
105.070793	11136.6875
105.078812	65.068092
105.084824	58.025639
112.112793	4581.480957
112.119545	30.360453
113.005348	36.715939
114.128456	641.543335
115.054474	67.826752
125.043671	430.290009
127.02343	283.019257
128.10762	371.725983
129.069885	137.941177
133.06543	82.949867
138.011337	116.051376
142.124786	76.079697
144.138641	11800.05957
144.151154	80.07962
144.76268	16.202507
146.1548	12.898747
151.021606	109.310493
153.037338	609.625549
160.135605	110.597893
220.13147	109.809113
231.083023	58.905861
245.175949	28.734116
258.15274	1689.247192
276.195923	1833.637207
276.209625	41.399902
277.190979	44.783207
285.094757	2165.17627
358.182983	123.056023
390.20929	1680.777344
391.196777	15.882398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214523
PEPMASS=623.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL26788413 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1
INCHI=InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3
INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214523
SCANS=3040
42.040638	343.036438
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121.065048	285.646606
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148.0746	48.761494
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171.011078	13475.230469
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388.080536	81.447746
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393.089081	93.255692
393.123047	85.443367
394.103912	104.696075
404.090668	55.42474
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405.106201	37.114536
406.093964	38.558949
414.052612	123.914238
420.109589	79.178131
420.120728	44.906956
421.112823	96.855766
421.120667	124.568886
423.114105	39.016022
423.119873	113.788002
424.038208	51.740391
426.057587	172.646805
442.046173	61.238842
453.069519	40.390923
454.051147	7640.535645
454.066132	36.308323
454.075256	60.670132
456.048462	3078.835205
456.066101	4022.193115
457.062317	195.159515
457.100616	44.594749
458.041626	58.802563
458.064178	1824.108643
485.088928	124.954269
485.095917	200.01033
485.100861	54.479935
487.091156	58.024113
564.132263	37.907417
564.138855	161.431839
592.113281	48.103783
592.129272	141.840988
592.13446	163.406036
594.130188	154.445526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214524
PEPMASS=372.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DARODIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214524
SCANS=3041
43.023758	478.996216
77.041794	540.577881
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141.04213	61.405502
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176.030914	96.198166
178.087341	332.998108
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196.059616	281.917358
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205.073807	70.875221
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225.064819	72.244034
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250.200851	11.188993
254.095215	722.702515
263.069061	1015.445862
268.120728	576.93927
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280.072266	6558.144043
295.099365	214.665985
295.107971	532.073242
326.113525	2537.51123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214525
PEPMASS=607.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC647055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14
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INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214525
SCANS=3042
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462.221405	46.126545
469.212219	26.239948
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470.245239	1182.788086
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491.334198	13.820991
499.277435	81.085548
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500.289215	148.599991
500.295563	250.880585
501.290833	267.023407
510.276154	335.930878
511.272461	61.289436
526.270691	202.422501
527.301819	791.532166
528.257507	126.203491
528.26355	123.342514
528.286499	30338.71875
528.311096	411.360046
528.698669	47.533176
529.025391	12.808192
529.226624	30.607805
529.344788	17.332195
529.60968	10.661243
530.155151	25.538925
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530.487183	33.316669
530.700684	10.692265
532.238831	25.373655
532.536133	30.532307
549.377869	36.810478
607.261597	617.500671
607.384644	20.839413
608.24054	26.740152
609.248108	18.33457
609.433044	38.736359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214526
PEPMASS=473.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Corosolic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C
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INCHIAUX=HFGSQOYIOKBQOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214526
SCANS=3043
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339.26947	81.0
361.235596	62.0
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486.777771	11.0
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712.67627	11.0
798.060608	11.0
1236.467041	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214527
PEPMASS=345.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adenosine kinase inhibitor GP515 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O
INCHI=InChI=1S/C10H13BrN6O3/c11-7-4-8(13)14-2-15-9(4)17(16-7)10-6(19)5(18)3(1-12)20-10/h2-3,5-6,10,18-19H,1,12H2,(H2,13,14,15)
INCHIAUX=LTTBFVDMHCIDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214527
SCANS=3044
60.048676	321.305054
69.036774	155.297241
72.046532	324.981079
85.029755	153.948151
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158.956741	84.047287
186.961136	122.896133
196.946777	110.580139
213.972046	10118.0625
215.970978	3668.458984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214528
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2
INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214528
SCANS=3045
21.192083	10.341991
39.030544	269.510864
41.045906	418.24234
42.04039	686.50293
43.048035	1037.699219
54.038288	95.601738
55.020882	91.822495
55.046261	363.268951
55.05917	1223.471924
56.053841	2489.272461
57.037422	104.74025
67.057915	418.372162
68.052757	378.138458
69.060661	134.034668
69.072296	1101.536743
70.055061	149.571381
70.067917	9614.186523
70.081215	118.346313
74.06295	122.06929
78.035912	99.839828
78.997017	124.688301
79.044281	114.515175
79.056564	99.735931
81.071182	104.709961
83.074516	1645.480347
84.024239	17.865807
84.082756	98369.390625
84.093666	1647.740234
84.234474	23.285723
84.348526	119.857109
84.354187	119.199097
84.609726	24.575766
84.674973	66.341995
84.681435	43.632034
84.688347	79.636353
84.830322	41.735931
84.971672	35.004318
85.003029	41.463226
85.068237	91.935036
85.079399	171.571381
85.101242	113.957573
85.339821	26.792202
85.718407	15.445891
86.282036	29.839832
90.012276	113.476181
93.020508	49.129875
94.029678	332.432373
94.065338	292.649323
96.08194	1253.147461
98.090843	110.155846
98.097733	26289.650391
98.106491	193.112396
104.03791	297.40683
108.044685	112.320335
110.097359	229.549728
111.103508	244.324661
118.053741	378.502167
120.033127	268.692627
121.040154	2598.587891
124.112541	2433.21582
126.090256	93.766228
127.099365	651.801147
128.107239	1550.900269
135.056046	170.614761
137.033707	230.497772
140.107544	365.177368
142.12265	15023.625
146.072693	853.347229
156.007889	280.294312
158.11734	1170.467773
163.051361	597.973877
173.012283	82.969704
194.096436	84.974022
213.124603	1246.224731
229.037872	1866.533325
230.132126	133.302994
231.034317	30.679665
296.115204	994.132385
314.127136	5177.062012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214529
PEPMASS=357.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL926206 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1
INCHI=InChI=1S/C14H20N4O5S/c1-8-11(13(19)18-14(15)16)6-9-4-2-3-5-10(12(9)17-8)7-23-24(20,21)22/h6,10H,2-5,7H2,1H3,(H,20,21,22)(H4,15,16,18,19)
INCHIAUX=RHXRMOPPAISNSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214529
SCANS=3046
69.011482	86.310593
70.066368	40.87606
77.040802	175.761215
79.056358	69.503128
81.057976	64.211304
82.945885	39.584694
91.055855	255.765808
93.073021	57.822468
94.068047	65.518257
103.056816	133.771255
105.071136	159.66333
106.066216	586.298035
117.057808	134.498749
117.072121	257.340607
119.073349	142.073547
120.089653	78.877991
122.060005	85.822807
128.062149	301.032135
130.065567	622.30896
130.078171	107.918938
132.076218	53.096584
132.081955	603.459595
135.120102	86.732063
136.075699	34.754662
143.07312	55.747208
143.086731	199.177841
144.079956	318.600494
145.101395	528.497925
146.058655	55.586372
146.097061	362.323792
155.073944	49.266933
155.084152	77.054459
156.08284	137.475754
157.073334	69.827461
157.087494	220.941254
158.060211	233.25145
158.113388	52.099876
160.111832	2236.875
161.107559	35.452255
172.11174	621.670593
173.122147	65.645294
175.084686	50.193245
175.093765	29.138214
182.872498	43.27874
184.074203	36.559139
188.106613	7289.938965
188.120224	131.713989
200.082352	93.656822
200.105576	796.429077
218.117203	11803.181641
218.130722	43.76022
218.138885	23.148632
218.88179	16.520231
219.136322	25.009033
220.527985	11.450098
242.128342	999.681335
259.153534	49.800346
260.139221	2838.643066
277.165619	1461.540039
298.075287	574.672241
300.069824	61.300167
340.09668	438.686249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214530
PEPMASS=294.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gyki-52466 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
INCHI=InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
INCHIAUX=LFBZZHVSGAHQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214530
SCANS=3047
42.040585	187.688385
51.028133	234.459824
63.025974	22.378401
65.042343	276.216736
75.025406	400.914307
76.020905	48.700111
77.040955	2904.209961
77.049423	86.392723
79.056473	97.106476
80.051376	288.340637
80.058594	82.889587
89.039307	126.141373
91.056023	273.845886
92.050804	562.540405
93.058861	1129.369019
93.064049	35.654449
95.051949	91.533211
102.034996	1619.969604
102.043228	31.324301
102.050179	32.04084
103.055603	308.408813
104.012474	34.886066
104.050644	1867.751099
105.033653	88.015717
105.046295	86.60392
105.058296	185.705856
105.06694	40.441784
107.061401	651.809509
108.076569	58.581856
115.055511	119.117523
116.050407	227.919693
117.046753	53.661335
118.028481	115.310089
118.065865	1131.514893
118.073669	41.235413
119.04834	23.36857
119.060921	932.066895
119.075264	104.862617
128.049683	482.477509
129.789093	63.147949
130.029266	1291.603638
130.039047	179.845581
130.06514	113.747513
132.046066	105.701218
134.037354	82.598915
140.047852	23.620491
141.069717	164.75824
143.060577	343.657257
143.073151	50.153496
144.044601	75.267052
144.074997	76.863464
146.060455	694.959351
151.053528	156.246689
155.060028	67.521866
155.074905	54.953911
156.04393	153.428497
159.033508	53.549847
160.039169	10629.902344
160.048248	58.271301
160.052719	67.658028
160.058685	41.314533
161.058472	43.038624
167.07222	188.541855
168.079895	244.28035
171.055984	348.220856
173.061203	47.726055
174.05455	177.78537
174.078262	46.239811
176.048141	34.647808
176.065582	69.926666
176.07077	282.182404
178.066681	163.282394
180.080276	173.046371
181.062897	59.820518
181.075195	61.223061
182.067154	42.031513
182.082733	47.959965
184.038834	36.558887
186.051285	24.283253
188.070816	28.529345
189.069382	40.44994
192.069	25.259098
192.080566	139.813919
194.083527	106.61731
194.096313	159.476822
195.091599	796.315369
196.076172	44.292198
197.10791	142.830658
200.071411	50.208523
201.066177	291.126984
202.066635	106.988251
206.097763	39.725273
207.074097	24.379026
207.104553	50.407303
209.059052	103.054024
209.105011	40.90517
218.083054	42.606331
219.092422	575.96051
220.089615	78.640526
222.090637	128.984558
222.109238	71.4394
224.068298	55.874996
225.077133	39.603123
226.087646	21.185976
234.081345	56.31525
234.089371	56.38559
235.079636	42.889576
235.100555	109.063477
236.068665	193.211792
236.118698	1318.477661
237.078827	422.41687
237.098312	26.323484
237.116684	22.29895
238.137344	124.889954
247.086777	377.549683
247.111313	49.869091
248.094727	171.947784
248.118362	31.698378
249.101288	283.830627
250.087555	237.813522
252.088974	439.743591
252.099976	22.87237
252.108276	55.568966
253.097214	6260.358887
253.11293	88.950081
260.073669	37.753952
261.076111	43.945267
262.071625	217.358368
262.085083	444.270935
264.100769	86.746269
264.112885	391.649597
265.110199	738.342773
265.124695	63.265667
266.128937	89.503494
276.088593	61.940395
276.108093	46.667229
277.097229	3130.16333
278.089081	167.896835
278.094604	563.516235
279.09967	1041.672852
292.110352	111.704712
294.021301	50.208523
294.123749	15252.257812
294.139587	105.457733
294.149353	56.002647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214531
PEPMASS=404.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5312779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN
INCHI=InChI=1S/C19H22FN5O4/c1-19(8-21)9-24(7-14(19)23-29-2)17-13(20)5-11-15(26)12(18(27)28)6-25(10-3-4-10)16(11)22-17/h5-6,10H,3-4,7-9,21H2,1-2H3,(H,27,28)
INCHIAUX=FBFAUZJZQKXEGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214531
SCANS=3048
44.056118	121.770569
55.060165	42.711994
82.06852	39.690063
147.047318	188.761581
173.048813	45.510662
175.067978	172.971649
186.060455	35.315605
187.05394	22.633183
190.052963	30.157656
201.070831	23.174885
202.051468	64.229126
202.075226	97.255554
204.056915	72.001297
216.021408	35.448265
216.059006	37.130146
216.093063	20.612961
217.101532	85.676971
218.037674	38.006783
223.109238	58.756599
228.07251	62.757172
232.087082	103.590607
243.031784	59.889011
245.059219	103.371803
245.088318	65.048828
245.096191	275.257294
256.075409	155.702652
258.069336	45.503002
258.095215	39.316544
273.089142	92.785355
276.081726	51.696407
279.125885	13.32757
284.070435	343.365631
291.102783	64.829926
297.120728	37.969589
298.121094	128.154205
300.115051	37.190941
302.081665	46.386116
306.109375	136.503494
323.115692	31.268724
325.110168	193.291672
327.140106	70.47995
327.149078	2292.62207
327.177887	10.412375
339.119049	35.31419
339.128754	28.59527
343.121826	80.049339
386.161957	3558.043701
386.179047	85.179466
404.16568	136.716507
404.176117	136.248184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214532
PEPMASS=598.82
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPODATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
INCHI=InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)
INCHIAUX=YQNFBOJPTAXAKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214532
SCANS=3049
44.055325	358.764648
46.070999	3743.461426
162.06813	283.322906
173.106873	3951.862305
176.071121	306.19223
218.101593	465.655762
272.988281	370.909485
285.993713	175.01416
301.019684	724.959167
345.008606	7254.666992
426.917145	4155.191406
429.871552	145.904877
471.909729	632.579102
598.818909	23542.582031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214533
PEPMASS=423.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-488043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1
INCHI=InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
INCHIAUX=DBPMWRYLTBNCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214533
SCANS=3050
39.187569	11.0
46.665726	11.0
50.125851	11.0
57.665333	11.0
61.145954	11.0
70.030853	109.0
75.694832	11.0
77.041214	1312.0
79.055649	98.0
95.049492	196.0
95.66964	11.0
105.0345	2362.65332
105.045692	110.0
106.07193	44.0
106.109138	43.0
107.902702	26.0
108.044685	87.0
116.15979	76.0
120.030548	80.0
120.042587	95.0
133.805222	11.0
134.046951	93.0
136.038147	12.0
145.039261	210.0
149.032806	55.0
157.32048	11.0
162.043869	121.0
173.028152	103.0
173.036407	107.0
175.017151	83.0
175.0504	120.0
176.022156	208.0
177.065567	58.0
180.049896	84.0
190.035782	929.0
193.02356	132.0
204.460693	47.0
205.060089	3734.080811
206.159775	49.0
206.33345	35.0
207.386108	13.0
207.970062	14.0
208.051605	77.0
240.820206	11.0
248.831375	11.0
279.271088	11.0
280.248322	12.0
375.322662	11.0
428.519379	11.0
444.545502	11.0
475.834473	11.0
584.8797	11.0
601.034058	11.0
667.316772	11.0
697.313293	11.0
740.566772	11.0
873.006287	11.0
904.90509	11.0
1003.379761	11.0
1064.586304	11.0
1109.304443	11.0
1227.469482	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214534
PEPMASS=445.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-488043 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c2c(OC)cn1
INCHI=InChI=1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
INCHIAUX=DBPMWRYLTBNCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214534
SCANS=3051
23.094198	11.0
32.911488	11.0
55.058895	53.0
120.636986	11.0
156.392044	11.0
199.381241	11.0
247.218658	11.0
258.032135	11.0
283.042267	11.0
375.042786	11.0
415.097748	93.0
431.134094	74.0
444.313751	85.0
546.351929	11.0
642.812927	11.0
720.884277	11.0
794.993103	11.0
933.245422	11.0
1085.225708	20.0
1098.491577	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214535
PEPMASS=493.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3
INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214535
SCANS=3052
30.879543	20.0
51.029297	114.0
55.912788	161.0
75.525505	11.0
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76.63092	165.0
82.298462	11.0
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90.04953	76.0
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91.011848	85.0
91.05571	19441.056641
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92.20536	44.0
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103.055283	3297.0
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106.042824	59.0
108.045151	251.0
109.045464	8559.196289
109.103485	77.0
110.192177	14.0
115.055405	152.0
119.050591	349.0
119.065475	83.0
121.046165	439.0
121.051346	81.0
121.07621	238.0
122.060852	166.0
122.088615	126.0
123.067993	1732.0
123.746277	40.0
129.043106	64.0
129.109116	11.0
132.043381	129.0
141.052231	243.0
141.068237	109.0
148.073761	136.0
149.040024	1025.303345
149.070755	402.0
150.078995	2257.0
159.056824	36.0
165.07283	53.0
166.076767	125.0
169.045288	661.0
170.039352	75.0
170.252411	44.0
170.756912	35.0
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178.078049	2117.0
178.093216	78.0
178.099503	22.0
179.084473	5017.73584
179.095367	383.076935
179.283615	52.0
180.106812	32.0
180.976273	47.0
181.062912	100.0
181.130539	91.0
184.067001	226.0
192.184387	70.0
196.086136	112.0
197.072662	54.0
197.110153	71.0
199.092331	500.0
199.103439	110.0
207.080887	264.0
207.094437	80.0
208.094666	95.0
224.296402	11.0
227.078232	58.0
227.087326	342.0
228.987457	12.0
229.063797	2049.930664
229.07753	389.659882
230.983429	16.0
231.999023	49.0
243.040817	82.0
247.028549	21.0
247.092896	13491.085938
247.114548	52.0
247.611465	29.0
247.658417	15.0
247.900696	63.0
247.997147	11.0
248.066406	26.0
248.182693	13.0
248.306412	29.0
248.32869	47.0
248.551498	34.0
248.648071	32.0
248.841278	46.0
248.88588	14.0
249.1362	92.0
249.188263	11.0
249.309769	41.0
249.999649	30.0
255.101334	67.0
277.091614	134.0
347.93338	11.0
415.485046	11.0
430.654846	11.0
491.669006	11.0
495.290558	95.0
612.936523	11.0
667.852478	11.0
852.871704	11.0
921.803467	11.0
1133.309082	89.0
1163.478027	154.0
1275.454346	159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214536
PEPMASS=515.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3
INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214536
SCANS=3053
181.083054	70.644493
269.118317	22.503374
367.118134	32.184261
397.156036	103.164047
515.140137	101.341202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214537
PEPMASS=479.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7545 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
INCHIAUX=DTDZLJHKVNTQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214537
SCANS=3054
42.041935	70.545837
43.024719	71.060654
56.014923	29.728668
72.04744	1300.334473
76.033104	41.177597
79.057045	48.702923
91.056381	16.466637
94.024017	64.735756
98.998848	72.757286
103.019859	115.009201
104.026672	289.876221
113.020561	188.066544
119.04834	17.062244
120.081894	294.297577
121.028763	512.256897
121.038612	66.407196
121.06517	32.634594
126.010231	202.907974
126.997032	23.040482
127.018188	387.226257
129.014557	22.653648
137.083191	55.388683
142.005234	367.112762
144.000977	60.303165
147.981812	15.71126
148.077957	122.256577
154.00235	87.030609
166.08403	40.312958
171.195312	10.83594
173.977768	1992.813965
173.986877	32.200291
175.974426	182.837952
176.041855	16.800787
201.973236	54.035049
232.05574	34.662342
266.013916	120.936691
293.132355	21.969429
293.993378	21.469744
294.000519	118.988068
294.019958	24.539684
295.997314	65.556107
303.990906	26.577589
313.986176	198.96199
313.993134	68.138153
321.994537	148.254318
339.056091	1172.921875
340.043884	15.711766
340.049957	38.686138
349.034607	16.425253
349.041656	24.465271
351.038483	34.59528
367.055298	144.849243
434.007904	2563.193604
435.123383	11.169089
435.800293	11.420941
436.000122	167.999374
436.007202	79.228035
452.018921	140.022812
479.065948	2837.20459
479.100098	23.221903
481.472015	16.248957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214538
PEPMASS=422.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214538
SCANS=3055
146.040649	47.108376
363.082123	38.448135
376.083923	40.339478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214539
PEPMASS=400.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214539
SCANS=3056
38.970394	44.706619
39.030983	63.021782
41.045345	486.802887
43.024002	159.198441
55.022022	142.472702
56.040852	32.58643
59.027054	10.370039
59.053322	4819.400879
59.05994	54.98558
59.065052	37.662823
60.024601	11.432087
79.055649	22.964849
81.072525	53.712189
97.065445	41.442158
99.046165	37.888035
107.086433	38.561085
109.064468	33.365616
153.091232	20.944447
175.026993	111.179512
175.067184	99.343483
177.044952	242.59166
191.061142	35.981678
205.077637	179.875885
231.056717	1652.589966
233.105774	54.996399
259.087708	307.944427
261.067047	1469.314941
262.107452	34.228729
288.991211	17.745049
289.098145	6363.769531
289.109558	26.02733
290.095123	65.914879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214540
PEPMASS=415.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gestonorone caproate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
INCHI=InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3
INCHIAUX=XURCMZMFZXXQDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214540
SCANS=3057
41.045341	297.408691
43.024883	1163.095825
43.060955	283.352173
55.058941	170.629227
67.057938	159.790253
69.07299	104.452789
71.087936	1081.645996
79.056519	769.840515
81.071739	798.728271
83.051712	1008.940491
85.029778	233.121521
91.055664	615.706665
93.071724	1178.968506
95.086853	466.972198
105.070076	1010.212952
107.049484	580.013977
107.085968	74.147034
109.065445	2519.6604
109.075684	97.201241
109.100723	205.295654
117.070541	422.723663
119.084991	682.523315
123.080101	123.224449
129.070938	443.119232
131.085449	520.524597
133.101135	523.299011
135.079636	286.758575
135.115891	107.171837
143.085419	406.164886
145.100616	957.897461
148.082016	49.274757
149.094009	403.240753
149.130447	244.356064
156.09343	197.138535
157.099564	449.763062
159.080276	286.710541
159.118271	254.834366
161.096542	206.230652
163.110916	588.095276
167.087387	99.582817
171.115601	328.678833
175.114166	108.801064
181.096054	100.985298
181.103058	143.825867
183.117416	133.790253
185.128006	120.397202
195.118134	44.171833
197.132706	435.471405
199.147858	540.452759
203.143021	131.195038
213.162415	68.115326
223.146591	250.687332
237.162094	166.846771
239.179337	1128.346069
241.159119	120.725243
255.173874	621.855774
257.190796	1589.6875
281.190369	389.161041
299.200836	283.4505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214541
PEPMASS=408.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIDISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C
INCHI=InChI=1S/C22H34ClN3O2/c1-17(2)26(18(3)27)16-12-22(21(24)28,19-9-5-6-10-20(19)23)11-15-25-13-7-4-8-14-25/h5-6,9-10,17H,4,7-8,11-16H2,1-3H3,(H2,24,28)
INCHIAUX=GTEPPJFJSNSNIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214541
SCANS=3058
42.033817	101.999504
43.054855	162.204849
44.049511	644.28595
56.048023	27.086159
70.065826	48.802139
72.080696	965.537292
84.079948	114.56237
86.059959	6664.73291
86.096222	463.451324
98.096603	1118.260986
112.111687	158.803436
114.090927	242.683014
115.053291	160.242508
116.060852	227.070038
125.014725	1120.934937
127.011856	104.807999
128.062668	301.469727
128.106903	5841.939941
128.118607	90.474335
128.125793	56.060143
129.068893	807.549133
137.014297	229.758621
139.030441	376.450867
141.069	80.925545
142.080627	122.446899
143.085876	1659.373657
143.098083	97.464325
144.092987	3644.353027
144.10614	141.037155
149.017502	88.352402
151.030869	2650.484131
153.028214	266.294861
162.019684	105.952133
165.046829	336.620941
166.038971	111.943588
169.089432	313.682098
179.024704	128.142258
179.041718	109.488724
179.062347	4265.887695
181.058868	773.609863
193.042236	79.448517
194.072571	314.62616
204.054672	82.381821
222.067749	5713.717285
228.13974	114.169533
236.083801	112.390778
236.119553	132.12294
238.117569	74.029198
263.129639	204.217453
264.072632	71.669281
264.081055	179.003525
264.11496	10931.084961
272.123016	54.648331
281.141235	1779.689819
282.222778	16.330746
291.130615	43.489677
305.141968	104.527054
307.156525	170.526276
323.152588	17297.050781
323.167908	39.016949
323.176392	53.392101
325.162598	309.476379
325.17688	11.476093
325.373108	10.73558
391.217499	348.735474
408.240509	1645.039062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214542
PEPMASS=349.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=951155-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)
INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214542
SCANS=3059
44.049248	193.847702
67.054146	481.968933
69.069801	86.32621
70.065041	335.465393
77.038498	3304.777344
84.080154	205.548218
91.053902	1238.031128
93.070892	87.32621
95.085297	172.048096
98.096329	1062.75708
102.046715	311.005341
103.054092	36766.765625
103.067543	385.775513
103.210114	51.983971
103.822136	16.679134
115.053024	215.644409
117.070351	226.52417
124.113953	119.927864
126.126884	149.919846
130.064957	485.160797
131.048889	44120.332031
132.010483	54.291477
132.044388	606.093872
132.080734	112.32888
132.65065	11.331553
134.099579	133.403687
146.097015	208.5215
156.079041	95.681808
158.095688	115.446442
186.126144	195.703186
188.142609	1002.249573
209.117645	57.2701
214.144958	65.061447
219.186401	2062.827637
220.111176	431.158264
225.153397	93.633713
331.217651	982.637451
349.227631	7757.366699
350.249817	74.248726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214543
PEPMASS=458.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bentamapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1
INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214543
SCANS=3060
44.049595	46.740822
56.049198	78.38253
71.073128	47.942276
77.03875	94.310326
79.053322	114.10527
86.060471	101.458267
91.053894	804.25061
93.070534	63.164577
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103.054436	61.300716
104.062096	784.690491
105.069664	1147.920898
106.064247	59.071064
116.061279	92.094704
117.056976	84.401382
117.069717	430.442535
118.064232	157.048477
119.08593	186.222321
129.070389	120.997337
131.085693	47.120186
132.081375	195.210587
144.07959	236.927078
145.063766	31.828737
145.096451	60.604507
146.094879	111.949577
160.110703	90.184517
161.08374	129.113205
189.11264	45.150856
190.122421	1851.770264
371.0961	588.156982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214544
PEPMASS=390.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9316528 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CNCC(C)C)COc1c(C(=O)CCc2ccccc2)scc1C
INCHI=InChI=1S/C22H31NO3S/c1-16(2)12-23-13-19(25-4)14-26-21-17(3)15-27-22(21)20(24)11-10-18-8-6-5-7-9-18/h5-9,15-16,19,23H,10-14H2,1-4H3
INCHIAUX=GDXHUQOLWNEHCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214544
SCANS=3061
34.475746	18.742588
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39.026386	47.615742
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88.075325	1304.557861
91.054001	7933.453125
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100.110947	74.812592
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102.091911	42.066158
103.053757	403.349487
105.069916	12633.00293
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111.025688	110.273827
112.112068	5467.94873
112.120613	82.268692
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114.127693	564.925354
115.053711	33.180344
117.071022	43.428432
125.042267	487.407227
127.019653	130.041031
128.1064	265.057648
130.123062	18.840042
133.064285	138.684311
135.024826	20.690676
138.015686	35.96059
142.123291	97.369591
143.085449	45.186398
144.138184	13213.045898
144.149368	140.068207
152.060059	25.198637
153.036392	588.905334
160.133148	147.44014
161.04158	30.492838
167.084198	46.660496
168.094421	57.692005
181.033142	216.269211
191.165756	34.440994
202.092026	43.900433
220.134262	320.806946
226.127609	96.917389
229.069046	167.14856
247.078308	54.87775
256.134308	38.228397
258.151978	1579.332153
259.14856	23.374384
267.085327	54.455292
276.196014	1905.27771
285.095703	2412.352783
287.089844	23.612221
358.179474	20.743544
358.190247	33.239616
359.19043	66.868698
390.18515	35.484505
390.209961	1885.932251
1141.623779	22.073311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214545
PEPMASS=623.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL26788413 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1
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INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214545
SCANS=3062
42.033802	465.721313
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105.044998	261.74234
106.04039	452.46225
107.048958	9909.361328
107.059006	56.92823
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121.06488	420.061584
122.061852	43.546429
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123.044052	10052.646484
123.056396	150.157333
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171.010986	17106.71875
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244.052902	58.556747
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250.087341	99.508545
254.0383	337.134918
255.023636	44.566475
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256.031769	205.473495
256.042053	119.695206
256.05246	4120.166992
257.062561	82.106529
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283.051544	50.226933
283.06192	91.240356
284.029968	155.671722
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285.077911	360.272217
286.05899	935.21167
286.067108	66.882462
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288.073242	65.763107
288.08371	325.079437
297.07901	1208.241333
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362.105255	75.434738
364.093048	63.521774
377.102814	80.052612
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388.090607	50.822044
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390.085358	72.851013
390.089661	175.269241
390.10022	180.794357
392.088531	196.199799
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393.129669	92.291168
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394.109589	119.931267
396.105347	55.382
402.099701	50.790112
404.09613	71.893623
404.116699	57.771191
414.055756	215.471863
420.109558	101.113281
421.107574	57.141159
421.119324	287.486816
423.116852	116.749504
424.04245	44.893318
426.058411	69.864006
427.058716	73.660194
428.051514	111.198608
442.04657	51.481079
442.053192	82.985519
443.052002	54.821621
453.065491	60.631897
454.051575	9034.479492
454.074341	55.434261
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456.049347	3509.156738
456.066772	4950.198242
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458.045441	55.950089
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485.078979	50.759487
485.095581	381.155731
564.133606	69.966492
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574.122681	44.193153
592.134705	282.789886
594.132629	103.946747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214546
PEPMASS=607.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC647055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214546
SCANS=3063
42.03323	74.806473
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306.138763	17.010355
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316.171997	127.111076
328.095306	33.934975
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455.232788	7380.015625
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499.276733	58.886494
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527.301941	208.963303
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529.314636	120.048866
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607.259094	252.575272
607.277893	18.117119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214547
PEPMASS=345.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adenosine kinase inhibitor GP515 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1OC(n2nc(Br)c3c(N)ncnc32)C(O)C1O
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INCHIAUX=LTTBFVDMHCIDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214547
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520.400391	82.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214548
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214548
SCANS=3065
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1223.204468	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214549
PEPMASS=357.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)N=C(N)N)cc2CCCCC(COS(=O)(=O)O)c2n1
INCHI=InChI=1S/C14H20N4O5S/c1-8-11(13(19)18-14(15)16)6-9-4-2-3-5-10(12(9)17-8)7-23-24(20,21)22/h6,10H,2-5,7H2,1H3,(H,20,21,22)(H4,15,16,18,19)
INCHIAUX=RHXRMOPPAISNSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214549
SCANS=3066
43.016983	98.169731
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80.049255	147.574188
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91.053833	173.167007
93.070618	113.292999
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106.065323	746.669739
115.054657	57.464275
117.069298	355.133759
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131.087021	181.187973
132.080719	560.100586
143.085632	145.897568
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155.084122	232.819397
157.088089	510.62738
158.061172	247.315262
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218.117416	12130.842773
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219.132111	55.244419
242.128662	739.512268
260.139862	2440.453613
260.148224	63.28133
277.166656	1490.639282
298.074677	391.561432
340.09613	526.616516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214550
PEPMASS=294.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gyki-52466 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
INCHI=InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3
INCHIAUX=LFBZZHVSGAHQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214550
SCANS=3067
42.033295	201.422272
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238.071304	85.586891
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252.09024	963.767578
253.097977	11244.375
253.119049	86.044945
262.069519	201.310532
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264.11261	681.675293
265.110382	744.224915
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277.097412	5301.887695
277.112671	61.652485
279.112244	75.116096
294.10257	109.61718
294.124725	22305.798828
294.148285	98.931282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214551
PEPMASS=404.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5312779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1(C)CN
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INCHIAUX=FBFAUZJZQKXEGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214551
SCANS=3068
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214552
PEPMASS=598.82
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPODATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YQNFBOJPTAXAKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214552
SCANS=3069
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214553
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=DBPMWRYLTBNCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214553
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208.047867	675.267822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214555
PEPMASS=515.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
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INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214555
SCANS=3072
160.035889	29.717709
217.042374	20.885723
269.137421	38.706959
397.153625	153.71965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214556
PEPMASS=493.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-196085 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(Cc2ccccc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H26F2N2O5S/c1-34(31,32)28-21-14-18(9-12-22(21)29)23(30)15-27-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)33-24(25)26/h2-12,14,20,23-24,27-30H,13,15H2,1H3
INCHIAUX=XWLVOJZVWRCRMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214556
SCANS=3073
65.037888	98.732445
77.03862	245.825577
90.957146	19.561451
91.053856	25899.326172
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91.669037	24.419651
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91.930779	11.256381
101.03952	23.277176
103.054306	3064.357666
103.062752	155.832367
104.048973	63.788136
105.033638	122.54995
105.057953	658.328979
108.043198	136.021667
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109.033676	67.335419
109.044624	10758.758789
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115.052979	76.010292
119.048637	1101.151489
121.044266	971.309875
121.075569	188.712738
122.059471	204.553986
123.067764	1679.915527
127.035698	51.586212
132.044083	208.658127
133.042892	78.151993
133.052216	315.816925
133.075638	114.613403
141.070007	58.559952
148.064484	50.470036
149.039169	434.867615
149.049805	53.891285
149.070465	493.881622
150.078613	4287.814453
150.085983	59.1129
153.069397	44.040573
159.060593	48.145035
165.069748	162.886017
168.095245	59.474777
169.046036	838.824646
177.063339	48.341198
177.070526	144.092163
178.077606	2958.84375
178.100388	139.424088
179.085449	6776.454102
180.444992	13.07586
181.062836	81.005119
181.101425	240.984787
182.071503	42.945667
183.059708	117.27652
184.06778	408.758728
184.076797	81.414749
186.022568	63.571274
197.074966	88.392235
197.087143	127.248581
197.096527	761.931213
199.0914	771.92627
207.081253	1052.347656
207.092346	260.404205
212.035645	45.854958
227.08667	822.05719
227.097717	18.567755
229.06395	3930.700195
229.077377	24.539194
247.075729	70.713768
247.092773	19021.277344
247.103287	32.014965
247.111771	78.62793
247.12645	18.409733
248.115601	24.853083
277.090454	42.817471
475.151428	51.988979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214557
PEPMASS=501.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7545 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
INCHIAUX=DTDZLJHKVNTQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214557
SCANS=3074
38.963314	111.0
72.041046	107.0
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219.137405	112.0
286.052094	108.0
296.000183	100.0
307.317566	11.0
341.053986	17.0
342.470917	50.0
367.206451	12.0
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435.013428	96.0
436.006165	333.303284
443.188477	60.0
481.05014	230.955887
481.066193	606.044128
579.944763	11.0
622.029236	11.0
663.401733	11.0
809.142395	11.0
1106.283203	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214558
PEPMASS=479.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7545 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1ccc(S(=O)(=O)c2cc(Cl)c(NC(=O)C(C)(O)C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)
INCHIAUX=DTDZLJHKVNTQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214558
SCANS=3075
93.033607	109.642075
121.027893	173.173508
341.055359	95.642075
434.012054	281.200562
479.065582	300.388153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214559
PEPMASS=422.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214559
SCANS=3076
123.080132	109.581238
239.055145	51.778049
376.085999	63.023655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214560
PEPMASS=400.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-51204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2c1cc(F)cc2
INCHI=InChI=1S/C21H19F2N3O3/c1-2-29-12-26-17-11-13(22)7-8-16(17)25-10-9-18(27)19(21(25)26)20(28)24-15-6-4-3-5-14(15)23/h3-8,11H,2,9-10,12H2,1H3,(H,24,28)
INCHIAUX=VQOQDABVGWLROX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214560
SCANS=3077
26.281443	11.0
28.550699	11.0
39.022827	322.0
41.038658	1108.0
41.784122	11.0
49.016918	11.0
55.020397	195.0
59.049004	4631.0
59.061142	34.0
59.691677	48.0
59.804581	38.0
60.734905	24.0
76.742447	11.0
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107.084305	55.0
111.048622	91.0
139.351395	20.0
149.05365	104.0
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152.112228	11.0
161.053543	111.0
175.066864	30.0
176.03244	109.0
176.076202	115.0
177.046219	232.0
197.110046	91.0
203.854691	11.0
204.065536	13.0
205.074173	126.0
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217.123962	117.0
219.093231	91.0
231.055649	838.0
231.066971	45.0
233.10556	72.0
243.001678	25.0
259.087372	214.0
261.066437	1083.0
261.078735	76.0
261.091431	110.0
263.110352	101.0
271.03363	11.0
289.098602	2803.615723
289.115692	110.0
289.122467	55.0
290.178925	11.0
290.797272	11.0
291.089294	69.0
354.101074	69.0
374.173401	20.0
390.014008	11.0
413.802582	11.0
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568.863037	11.0
571.217957	11.0
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671.728638	11.0
737.532471	11.0
897.381714	11.0
908.993103	11.0
944.91217	11.0
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1035.206299	11.0
1079.574707	11.0
1094.197021	11.0
1100.606934	11.0
1110.822266	11.0
1204.163574	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214561
PEPMASS=528.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atopaxar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)c(F)c2C(=N)N(CC(=O)c3cc(C(C)(C)C)c(OC)c(N4CCOCC4)c3)Cc2c1
INCHI=InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
INCHIAUX=QWKAUGRRIXBIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214561
SCANS=3078
138.03508	195.548721
160.074966	284.679962
162.09613	179.988083
166.030197	19694.675781
166.044388	308.697876
172.114456	127.906578
189.115372	182.94635
194.061447	5956.967285
202.086273	1441.990356
203.108292	78.807144
203.130157	178.72757
209.067368	413.706757
222.091202	1438.655396
226.126129	109.846916
233.137665	133.147995
237.103775	621.981628
252.125214	454.298279
276.159302	407.067627
441.210785	121.636604
454.210327	336.900818
466.25415	93.21759
468.227875	398.072906
482.228607	91.713722
482.24115	227.813156
500.261871	354.439819
510.282349	58.316105
528.28717	10664.708008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214562
PEPMASS=372.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DARODIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214562
SCANS=3079
42.034393	304.367218
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77.039078	196.649002
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81.070351	117.308014
95.04892	315.760681
103.053505	116.226639
106.06414	157.157379
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107.08593	87.429764
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114.045403	91.230637
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120.044716	77.427971
122.06115	257.229248
123.043671	158.221558
124.037666	46.448154
129.043365	123.358307
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144.042358	91.092026
150.05423	345.117462
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167.06044	297.90329
170.062424	164.21489
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250.073349	3953.815674
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252.085068	68.772102
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280.072021	3269.244629
295.107971	650.00647
295.122314	64.760284
298.080322	284.057831
326.114044	1304.417725
342.160339	117.009323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214563
PEPMASS=394.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DARODIPINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc2nonc12
INCHI=InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3
INCHIAUX=QERUYFVNIOLCHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214563
SCANS=3080
24.524349	20.0
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526.440735	11.0
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629.556763	11.0
681.140015	11.0
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1129.282227	11.0
1151.003906	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214565
PEPMASS=384.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR-58042 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1
INCHI=InChI=1S/C22H29N3O3/c1-18-6-3-11-24(15-18)16-19-7-2-9-21(14-19)28-13-5-10-23-22(26)20-8-4-12-25(27)17-20/h2,4,7-9,12,14,17-18H,3,5-6,10-11,13,15-16H2,1H3,(H,23,26)
INCHIAUX=HJZUEASXFDHGDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214565
SCANS=3082
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78.03373	19580.888672
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298.158905	89.676422
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324.17099	209.173203
366.217865	1208.957153
382.213043	1276.688843
384.199799	64.320091
384.228485	21281.191406
384.256561	103.216049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214566
PEPMASS=417.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OFYWYKMCRWMPPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214566
SCANS=3083
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235.09758	3660.087646
235.119873	48.663708
330.193573	67.985023
342.172394	123.934692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214567
PEPMASS=300.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136722-45-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1
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INCHIAUX=BCOZTAXOTDBLEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214567
SCANS=3084
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282.182617	27.445919
283.189026	35.215466
300.19455	400.693329
301.195892	18.41024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214568
PEPMASS=355.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=I3NE36R0XJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1cc(Cl)c(Cl)cc1)C1CCCCC1N1CCCC1
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INCHIAUX=JUBNVWGVNWIXMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214568
SCANS=3085
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355.146545	112.999336
355.161133	59.447414
357.130951	1413.606567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214569
PEPMASS=403.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulforidazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2
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INCHIAUX=FLGCRGJDQJIJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214569
SCANS=3086
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373.112732	48.998623
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214570
PEPMASS=338.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160291 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2
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INCHIAUX=PNDQKXNDZMRPAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214570
SCANS=3087
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222.103455	407.058136
234.102859	131.723587
338.166748	626.830261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214571
PEPMASS=454.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE5-IN-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2
INCHI=InChI=1S/C23H31N7O3/c1-4-17-19-20(30(28-17)12-13-33-5-2)21(25-18-14-15(3)6-9-24-18)27-23(26-19)29-10-7-16(8-11-29)22(31)32/h6,9,14,16H,4-5,7-8,10-13H2,1-3H3,(H,31,32)(H,24,25,26,27)
INCHIAUX=IQZQWPRZFLHJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214571
SCANS=3088
82.065598	2211.360107
119.05896	357.948334
128.070724	1920.118408
138.066772	96.971123
165.077759	89.57531
308.163025	447.982727
321.192596	841.351013
362.204712	90.781425
382.195648	70.080406
391.189331	79.180038
408.212128	861.531677
408.251038	464.526031
426.227142	153.682068
436.245117	333.751678
454.255432	8540.211914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214572
PEPMASS=312.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talsupram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
INCHI=InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
INCHIAUX=FKHYYOUFMJBLAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214572
SCANS=3089
39.023579	73.512062
44.979855	112.357262
46.995514	159.868652
51.022911	44.213139
53.038242	104.551903
55.054413	37.845387
58.994804	70.23555
61.0107	2647.570068
61.020035	27.99716
65.039062	408.26593
69.070808	39.961372
75.026115	32.656467
77.038551	469.521729
79.054237	739.417908
85.010094	62.578808
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91.054161	12052.505859
91.06424	172.045044
91.493614	22.323999
91.681252	20.597902
103.05423	497.658051
105.069778	5464.049805
105.081993	52.903214
106.163925	11.205949
110.803116	25.880062
115.053894	937.442688
116.061218	140.122147
117.069244	1993.080811
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127.054565	257.531464
128.061386	2486.350098
128.073257	115.47757
128.083206	22.874958
129.063889	115.909081
131.085205	1050.091187
137.040421	64.226562
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142.078094	95.128296
143.085342	4120.554688
143.092865	33.454395
145.063293	68.006973
145.102188	66.280571
153.064148	42.553207
153.070129	208.722809
154.07785	1023.753174
154.08989	110.620491
155.060516	94.330681
155.074066	62.794258
157.101639	265.68277
162.047287	15.396845
163.057526	397.085114
167.085098	191.302536
169.101379	2226.281982
170.059967	33.73703
175.058762	121.003166
178.075989	492.080872
189.068939	60.805424
190.077682	322.638489
191.085129	933.401489
192.093521	626.595764
202.078033	131.661575
203.085327	723.41925
204.101593	69.304489
204.110168	13.271008
205.101105	3860.629883
205.108948	33.042107
206.113052	38.907581
215.084396	42.062866
217.101456	461.713104
219.116333	2548.461182
221.132553	2704.481689
222.880417	17.821043
224.067963	77.539017
231.118347	62.074245
232.119034	44.231995
232.125488	917.732544
239.088257	120.058266
247.148422	2319.459717
247.163055	77.248245
252.096405	28.931232
266.111908	1534.048584
267.123749	95.450096
281.124176	66.538857
281.135864	5922.09668
281.150024	129.989975
281.950806	16.39868
283.131836	93.558144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214573
PEPMASS=290.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENCYCLANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
INCHI=InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
INCHIAUX=FYJJXENSONZJRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214573
SCANS=3090
39.024174	72.37323
41.03796	126.382172
41.041065	28.348831
44.048958	93.187943
46.065037	491.716461
55.054264	2251.364258
55.059975	15.477736
55.122528	10.776203
56.049156	189.927124
56.964619	38.774918
57.611645	14.655665
58.065178	5351.238281
58.073227	42.42474
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65.044075	50.175621
67.02784	18.924496
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69.070099	148.569321
71.072823	789.564453
77.038734	427.949402
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81.069099	97.859055
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84.080742	116.109291
86.096367	5214.413574
87.093117	26.995241
91.031136	46.468952
91.054153	27587.484375
91.065033	124.908592
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91.127953	28.367174
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91.812134	26.708374
92.070679	10.530532
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103.053314	383.696777
104.037262	10.533802
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104.118141	151.694916
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104.130699	33.072872
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105.079781	146.699188
109.101723	454.890625
115.053734	46.440464
117.069717	557.266724
119.085548	125.97551
131.084793	603.253967
135.01239	18.163067
145.101425	58.056995
147.048767	34.778393
181.053696	123.0401
187.149918	126.071907
211.065384	136.099365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214574
PEPMASS=411.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cerm 11956 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)OCC(CN(Cc1ccccc1)c1cc2c(cc1)OCO2)N1CCCC1
INCHI=InChI=1S/C25H34N2O3/c1-3-20(2)28-18-23(26-13-7-8-14-26)17-27(16-21-9-5-4-6-10-21)22-11-12-24-25(15-22)30-19-29-24/h4-6,9-12,15,20,23H,3,7-8,13-14,16-19H2,1-2H3
INCHIAUX=ZOLZLONOVWCZEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214574
SCANS=3091
41.038925	11.295326
42.034542	330.737549
55.054489	282.463287
55.06023	20.328594
56.049873	112.223564
57.033615	159.023727
57.070011	304.723419
65.0382	98.371902
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84.089958	62.696384
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84.346054	16.799852
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85.076599	99.684303
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91.054298	5510.864258
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96.080101	25.726711
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104.050728	135.158508
105.033539	186.733582
110.095497	689.054504
112.111656	290.423035
112.198631	11.658394
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122.06089	112.920677
132.044128	1617.45105
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135.059601	11.713627
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148.040054	95.421761
150.049438	102.632736
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162.054459	1671.396973
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184.169235	1562.853394
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224.109177	55.615597
226.087341	25.730026
231.111374	37.01347
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236.127304	876.135986
240.102509	1030.867676
249.133926	60.143742
249.139648	119.805153
266.116364	184.21199
283.122375	51.684528
284.124756	33.539532
353.233887	11.4471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214575
PEPMASS=524.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idoxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
INCHI=InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3
INCHIAUX=JJKOTMDDZAJTGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214575
SCANS=3092
39.022991	442.031799
39.025158	250.284622
41.026314	303.565369
41.038818	1487.022461
42.034309	2629.818848
42.041969	225.249283
43.042149	3284.862793
43.04739	207.647293
53.038292	550.328125
54.033901	260.854004
55.054298	16293.004883
55.063541	213.353531
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56.049782	62204.710938
56.058716	1675.103882
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81.07	589.617859
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96.08075	7691.138672
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103.053528	325.112457
104.061607	817.423523
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115.054428	755.504639
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133.06543	269.351471
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236.117981	372.605103
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248.119354	327.487
249.127213	1521.337646
253.102859	252.229218
255.115204	367.646759
256.123596	203.993027
269.09491	436.822784
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270.101166	511.929901
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279.118927	198.626709
283.112183	768.357849
284.120514	343.10675
292.981049	1119.263184
293.135986	227.678894
297.12854	978.848511
298.135254	1595.629272
308.155304	235.008316
311.142914	1427.428589
312.145996	206.311081
326.166931	1147.749878
333.014465	382.399628
334.993103	999.196533
357.012695	273.490692
383.026459	218.76265
409.00946	327.458466
409.045471	408.838684
411.021942	311.445862
424.030945	1740.894531
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453.071594	4593.331543
522.129272	277.141754
524.101746	217.169113
524.145264	122105.265625
524.172119	3240.062256
524.825134	210.89357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214576
PEPMASS=367.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1120125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1
INCHI=InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)
INCHIAUX=VCIBGDSRPUOBOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214576
SCANS=3093
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324.148804	1601.037231
325.165283	13.127369
336.153564	422.877075
367.1922	193.683197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214577
PEPMASS=464.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-317180 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30)
INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214577
SCANS=3094
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73.065216	743.725769
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1006.721313	11.0
1016.432129	11.0
1107.635864	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214578
PEPMASS=502.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-317180 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30)
INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214578
SCANS=3095
38.962883	174.845673
38.964996	91.619904
40.958202	79.258301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214579
PEPMASS=486.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-317180 [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30)
INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214579
SCANS=3096
58.067921	116.812332
88.039505	126.476913
139.059814	92.273064
151.083633	1392.409302
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166.069595	180.681412
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182.077911	61.560085
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237.135056	33.727951
257.125824	1145.810669
284.13797	594.927795
309.119019	132.896179
313.167816	83.061295
325.157013	38.544655
353.158813	53.34095
368.182465	24.211761
428.22998	133.580414
458.228699	59.648331
486.243256	623.233765
487.238281	54.087433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214580
PEPMASS=379.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxapram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214580
SCANS=3097
42.035137	187.760223
56.049522	1643.984741
58.064999	1768.145996
65.038742	615.979736
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70.064842	497.201111
72.043564	56.804691
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88.075592	788.596313
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100.075424	3241.217285
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124.07515	154.921494
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128.061554	7554.903809
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129.081573	95.22049
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129.22583	17.18889
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140.104614	85.022232
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152.062454	660.183044
152.071823	44.839478
155.060471	299.687073
156.081787	68.664055
157.058609	71.826324
157.065048	878.217834
157.090576	100.162575
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160.110245	146.133621
165.068558	475.958893
166.077789	196.306854
167.075226	81.379494
167.085312	13477.827148
167.101074	248.314011
169.064468	133.476196
172.111923	360.372681
178.078384	127.067894
182.094879	77.391586
183.103989	77.438766
186.125198	401.451202
188.105698	315.078766
192.106201	51.270725
195.080963	1362.865723
196.113892	78.784805
200.104919	266.027039
207.116486	1620.974609
214.123276	460.250641
219.116882	103.623283
221.13089	74.560982
247.115479	102.372421
264.175079	13227.401367
264.185516	79.880692
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265.186951	53.293419
265.547699	14.986073
274.158234	206.94632
292.13382	44.565044
292.169342	20640.339844
292.187531	54.275898
292.669403	18.55055
294.183441	312.841919
294.194336	51.891518
379.237335	12163.116211
379.280792	10.838799
380.684265	19.858547
615.91217	27.304344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214581
PEPMASS=425.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MCHr1 antagonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1
INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214581
SCANS=3098
30.243538	11.0
50.836849	11.0
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77.038368	84.0
115.634331	11.0
135.043823	2201.344971
136.040802	11.0
275.018463	11.0
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355.572662	11.0
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720.803955	11.0
841.244324	11.0
1177.260864	11.0
1232.273682	11.0
1234.47998	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214582
PEPMASS=392.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=memogain [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3
INCHIAUX=JKVNJTYHRABHIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214582
SCANS=3099
43.042454	35.898743
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58.065418	1552.067383
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60.128563	19.842751
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227.10582	639.813599
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236.109222	17.888023
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270.174561	16.833157
271.155426	58.433506
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392.185486	205.495789
393.179352	20.889641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214583
PEPMASS=430.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=memogain [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3
INCHIAUX=JKVNJTYHRABHIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214583
SCANS=3100
38.963371	79.0
43.017513	123.0
55.171913	11.0
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417.630859	11.0
605.297485	11.0
772.257324	11.0
1235.495605	12.0
1237.130127	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214584
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluprednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3
INCHIAUX=MYYIMZRZXIQBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214584
SCANS=3101
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283.149384	52.562706
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295.173615	42.667534
305.153259	89.234764
323.163696	107.02771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214585
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7376048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2
INCHI=InChI=1S/C27H24N4O2/c1-4-24-30-25-16(2)13-17(3)28-26(25)31(24)15-18-9-11-22-19(14-18)10-12-23(29-22)20-7-5-6-8-21(20)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)
INCHIAUX=DNGCOPYVPFRMSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214585
SCANS=3102
115.054451	61.746357
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188.114334	53.177643
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245.082642	169.761734
262.086853	3501.251221
419.185059	610.292419
437.195221	19.864698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214586
PEPMASS=488.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214586
SCANS=3103
101.06945	52.777447
141.062943	196.880951
376.143982	122.907593
416.128815	87.131378
442.113007	53.104614
460.124786	137.186996
488.126434	40.126312
488.155121	4357.654297
489.194946	32.829029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214587
PEPMASS=466.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214587
SCANS=3104
44.049503	411.065979
56.049507	3995.949219
72.044456	6575.918945
72.056358	77.458092
74.060524	120.97599
84.044563	672.236206
94.063118	59.037079
96.04393	224.635162
100.038376	141.096481
101.070862	4763.854492
101.079857	168.480698
122.060257	34.94099
124.040596	162.743164
125.014641	75.436218
129.065552	141.793793
138.994995	33.98801
141.069138	40.491112
148.038818	180.572708
163.029602	71.846512
165.009918	163.523163
170.06073	18.994661
175.028793	27.614441
176.034256	500.690094
181.086792	103.158249
183.019806	95.201729
183.075455	79.141434
191.077499	79.48645
208.060059	889.2005
208.07785	119.948982
215.044754	29.284559
216.058197	75.720123
222.048798	43.064327
224.10347	73.155861
225.077072	71.794441
230.037338	47.062107
231.075562	82.385117
232.05069	127.157707
239.091827	56.61478
240.100861	209.177078
242.0345	47.329525
244.046341	69.183533
244.053574	325.159882
245.090073	98.734055
246.052155	41.546158
254.103714	16.488222
260.047211	583.53772
261.056366	59.187725
263.102783	262.361908
270.033783	239.427292
275.071106	167.012177
278.057587	13.680417
285.079285	59.724865
286.063385	76.986031
288.043304	1030.31897
288.051117	139.497025
289.039307	84.926758
290.038361	26.134317
291.099487	70.043419
302.060455	380.204773
306.052429	199.659409
306.090363	129.612854
308.088074	152.926208
314.076355	47.814915
315.08963	233.777222
316.073608	734.505798
318.091492	81.456749
320.06958	164.086105
325.071869	35.19273
332.065582	54.897091
334.084198	4284.741211
334.106476	32.430733
335.078064	43.401779
335.09433	64.046272
336.080994	780.272461
336.099945	104.770103
343.084259	1550.443237
345.081696	157.877792
347.116394	148.340363
351.110962	193.925262
353.151276	52.24585
357.098328	136.587128
360.104248	252.602737
361.133118	46.468636
362.106476	73.124588
371.080353	256.175507
375.110962	1489.441895
375.137329	22.512953
377.108276	191.683502
388.107178	173.83754
389.124786	656.873352
391.122284	163.83873
403.09787	120.833717
434.148224	1729.764648
434.185944	49.890678
435.145203	76.280632
436.141968	243.407074
466.174774	46.076176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214588
PEPMASS=414.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1179636 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1
INCHI=InChI=1S/C18H25N5O3S/c1-4-14-11-20-23(12-14)18(19-5-2)21-27(25,26)16-6-7-17-15(10-16)8-9-22(17)13(3)24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,19,21)
INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214588
SCANS=3105
55.029846	125.378654
83.059235	56.058662
124.086426	68.691292
152.118576	239.295898
183.066849	29.910025
316.073486	380.208466
414.159576	179.964188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214589
PEPMASS=392.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1179636 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1
INCHI=InChI=1S/C18H25N5O3S/c1-4-14-11-20-23(12-14)18(19-5-2)21-27(25,26)16-6-7-17-15(10-16)8-9-22(17)13(3)24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,19,21)
INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214589
SCANS=3106
41.038685	72.803818
43.030499	99.686066
43.05479	162.56749
55.029552	592.835083
55.037048	13.605185
55.054684	54.845047
56.050282	305.628845
57.043991	69.269699
67.043602	33.879368
68.05127	53.052502
69.045052	328.250092
70.065353	1233.039185
70.866821	10.087568
72.081055	666.10083
82.064232	35.76548
83.060455	87.122719
91.053932	399.486115
97.076843	139.726181
99.091553	12112.143555
99.102608	124.91848
99.555176	19.352379
100.089279	165.776337
105.069809	44.649445
116.050095	33.146465
117.056358	121.701149
118.054688	62.172047
118.065132	8146.285156
118.075722	15.270205
118.078636	32.486481
124.086525	748.428467
132.081238	116.625084
136.075089	142.301575
152.117996	1116.303589
152.122543	51.357555
160.075577	6384.595703
160.086502	37.122879
178.086029	448.559692
182.026596	69.063858
188.083237	38.726089
208.042358	47.673458
224.037582	1230.208984
226.032593	37.055954
242.048645	56.826668
294.09024	360.019836
305.099884	58.443333
392.168671	18.787149
392.175476	260.809998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214590
PEPMASS=465.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ-31765 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3
INCHIAUX=GZJHZWDNNABIOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214590
SCANS=3107
43.018089	2234.81665
43.0228	149.937531
43.02562	55.186306
44.050411	34.046387
51.023598	62.271095
57.05677	30.089748
70.064774	174.985779
72.080894	4547.29834
72.087677	78.266716
73.027641	96.767906
77.038795	327.16922
79.053787	129.309082
87.044113	1236.152222
87.050026	105.408562
91.053986	389.913208
93.070129	78.30809
94.041412	117.489151
103.055534	75.428246
104.056282	54.291325
105.071053	139.680817
106.038368	36.899834
109.064781	734.304932
118.039459	48.968121
121.012115	26.281767
121.064255	11151.964844
121.072266	23.941935
121.076828	96.874329
130.041183	29.23708
133.064621	919.384094
135.043961	1267.05896
135.05867	17.882452
135.080536	385.308777
137.059601	1443.082642
137.067566	109.575378
143.071686	182.946426
145.063828	134.511093
145.07164	61.010975
147.080688	183.185272
149.059525	509.498505
154.065765	230.280624
154.069687	19.221603
155.072708	807.671753
155.079697	24.289732
158.089584	24.07266
165.053818	30.234945
166.047516	141.978745
167.049347	42.173584
178.04303	73.795265
180.061401	152.981995
184.052582	73.445557
186.052582	251.875397
192.06279	107.359482
194.078918	20.170099
198.05278	1287.362915
200.068588	248.422043
204.060272	330.868347
212.068329	706.016663
214.044525	38.600204
214.084457	248.559647
222.072739	161.769943
224.050903	58.779305
224.068283	6281.043457
224.084686	79.688805
225.060577	40.692467
226.047379	116.346069
228.053879	33.113228
228.063431	109.538445
230.077454	35.827217
240.063416	231.933487
240.070618	39.67168
242.078796	1549.639526
244.059601	78.297241
252.06398	16.553143
270.073517	1762.717896
284.084076	70.678711
284.089386	283.123535
298.080261	31.606148
301.068542	71.840233
303.087799	33.595455
304.09259	52.15905
305.093353	67.526443
305.102417	622.049805
312.084595	2455.948242
312.094757	24.837296
315.084503	115.098709
316.095825	581.224548
320.121338	31.687353
329.103516	36.997883
330.109772	256.744781
332.087585	88.857254
332.126282	446.173187
333.096283	83.396217
336.119995	24.482635
342.100861	24.955944
342.107941	32.725937
346.104889	336.043854
346.112885	115.587112
347.104187	118.811447
347.112885	1139.17334
348.121094	21.801781
348.12619	59.47237
349.130402	115.477486
349.133514	27.060944
350.140259	278.772095
358.126709	134.485672
359.129303	53.270901
360.120819	6296.700195
360.140289	20.233778
361.15332	40.476311
378.131348	5670.317871
378.165161	47.89967
379.456818	17.699539
380.045837	20.097799
390.123962	55.113892
390.131287	15.245384
391.139221	90.262222
392.139862	47.97139
420.119812	122.466347
420.141479	39978.332031
420.166809	222.514053
420.750031	18.000515
421.060608	16.397161
421.12085	100.41819
421.454407	18.24206
422.441864	14.329502
423.188599	663.560059
423.250488	20.146296
465.198425	1521.133667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214592
PEPMASS=365.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8576056 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2
INCHI=InChI=1S/C14H15F3N2O4S/c1-8(20)18-19-7-13(2,3)12(21)10-5-4-9(6-11(10)19)24(22,23)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20)
INCHIAUX=YXNXPCYFPFDZDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214592
SCANS=3109
43.017536	198.836823
60.045006	177.946823
91.063766	31.014322
92.062248	39.601006
105.058617	15.446699
128.062134	116.755173
130.064911	626.344788
131.064148	41.670731
132.067978	61.119476
137.028595	24.43342
144.079163	368.800629
145.050064	28.816994
155.072128	88.078453
158.059372	108.40152
172.074692	71.360168
172.099762	36.225163
173.083344	686.751831
181.054901	32.287239
190.110046	43.928638
211.064926	203.712036
214.110443	70.498085
264.031158	94.552734
278.042847	29.069098
279.041565	56.193501
279.05072	25.581213
305.055267	30.537676
306.039551	130.429688
323.064941	69.049812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214593
PEPMASS=431.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDC801 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1
INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)
INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214593
SCANS=3110
91.053986	143.096924
119.049103	258.125977
136.049957	39.404701
151.075638	190.256241
152.07135	221.765686
170.020432	229.016068
219.139862	33.97084
220.130432	30.265902
220.134995	391.661621
262.146484	47.824356
284.123505	280.102814
284.137573	38.562634
302.135406	29.338884
431.157776	66.443542
431.167999	31.267443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214595
PEPMASS=409.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDC801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1
INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)
INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214595
SCANS=3112
65.038986	225.540421
77.038895	91.517746
89.038322	396.794098
91.054222	6151.15625
93.032951	1088.810181
95.04673	138.65448
105.034004	55.253876
107.047745	61.977978
110.03566	560.941467
117.03315	456.764984
119.048965	7116.334473
119.056129	251.79924
119.917259	28.132141
120.046219	93.16378
121.06395	64.594345
125.059944	1406.413452
130.028976	189.3255
134.03418	191.059143
136.051437	2094.744385
137.047546	536.017334
145.028854	183.299347
148.039658	141.616455
149.059143	1804.670776
149.069412	54.828098
151.038452	224.793091
151.075027	5983.887207
151.091064	15.137325
152.016922	32.106796
152.070709	7899.928711
152.087662	98.647903
153.08075	116.540092
162.031174	574.599487
172.037079	50.294262
174.054916	403.353546
177.054382	5391.196777
194.079651	69.930916
200.034668	190.749176
219.137665	661.230042
220.133286	8455.820312
262.145538	314.138123
282.079773	181.10939
295.083984	22.785473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214597
PEPMASS=482.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Web-2347 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl
INCHI=InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3
INCHIAUX=SCSIRWUYQVAIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214597
SCANS=3114
39.023964	175.221024
41.039078	973.41571
43.054626	1331.041504
43.061314	33.070816
58.064697	94.322029
86.060165	1322.658569
100.112122	303.621704
102.128136	524.11084
109.051849	79.353828
128.107056	727.065735
138.007751	47.432476
148.021698	373.498535
175.031738	155.946365
216.056259	59.314751
238.040176	36.426003
245.018173	97.779587
258.066101	76.851471
261.113068	30.199823
271.021332	41.797497
285.104004	41.630917
285.113892	225.957413
289.080292	51.724476
298.009216	114.207161
302.074982	51.549816
305.073395	26.284008
312.100616	78.30748
313.108429	137.24791
317.085541	270.615082
318.093903	481.580078
319.076172	163.300278
319.086975	29.754456
328.053162	77.707466
328.063629	48.67989
336.039734	66.197388
338.05304	351.401184
339.038025	64.22821
345.072113	65.267097
345.081238	270.642853
345.097412	65.545341
347.068726	79.83036
348.079285	150.71727
351.082947	23.701973
353.061859	1881.953979
353.074524	18.273186
364.03302	172.728821
366.036316	86.139137
381.056122	766.250916
383.048645	106.821556
428.147552	120.263199
428.156281	267.796204
454.173065	74.672989
465.152435	45.331005
482.176941	2965.591553
483.183441	610.692566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214598
PEPMASS=397.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1807642 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1
INCHI=InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
INCHIAUX=YSOMBHFITHOMPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214598
SCANS=3115
77.039742	89.381088
115.054169	1228.282837
117.069229	477.555603
117.081139	25.522497
118.073158	90.032135
128.062073	1888.356323
135.026443	248.717178
146.017868	109.122124
159.025635	1243.751099
161.023468	366.662994
161.04216	110576.804688
161.05722	1276.90564
161.306122	18.051422
161.41127	111.787025
161.419357	93.59507
161.687347	30.496786
161.761215	10.496786
161.851135	15.464647
161.960037	36.329666
162.181992	30.987144
162.222	34.032139
162.460144	29.471075
162.594299	32.916439
163.038025	1449.016846
163.159531	30.128555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214599
PEPMASS=356.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vidofludimus [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)O)CCC3)cc2)c1
INCHI=InChI=1S/C20H18FNO4/c1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25/h2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=XPRDUGXOWVXZLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214599
SCANS=3116
39.023151	269.81723
41.03933	312.527954
43.019218	199.603867
50.019028	38.68222
55.017101	127.248901
55.05426	1392.283936
63.27494	54.764282
65.023705	64.95948
65.038712	4975.743164
65.047165	96.235222
66.046379	159.075836
67.047379	111.450859
67.054138	12081.116211
67.061989	160.404419
69.033562	149.804794
83.048943	5560.444824
93.033356	4003.096436
93.044273	18.474514
94.041222	519.02594
99.024101	24.553661
108.057106	114.276039
111.044037	2998.556396
121.027603	257.4646
139.038712	23889.548828
139.051971	236.478958
139.65126	10.788699
139.708221	28.834743
139.977188	12.020588
140.172821	19.707397
141.070312	61.688831
148.053757	20.463587
154.064987	479.057526
155.072769	1595.848022
157.044098	98.688782
158.052246	185.434631
166.065125	321.129852
167.072296	942.370789
170.05304	122.622055
171.07991	109.497559
175.076843	372.94989
175.084244	92.156113
183.067657	1595.896484
185.057022	66.155403
186.069702	612.306091
188.060287	66.036011
189.071045	335.256653
198.091537	1416.143799
202.065918	195.678543
203.075439	1470.285034
216.082611	1565.426147
218.097504	14237.004883
218.109558	155.00293
219.073807	29.669024
219.458649	12.724571
219.602509	13.039732
229.06369	71.159271
230.065125	59.367054
244.077225	371.673279
247.097397	138.853928
254.099014	155.797318
267.106445	490.041382
269.086792	121.157433
277.085724	116.464409
277.106079	52.837181
278.108398	58.889744
282.091034	153.014435
282.129852	548.184998
288.08371	38.586147
290.117798	97.473671
292.113251	783.836792
295.101746	464.260162
302.094177	103.159164
303.100067	64.930725
305.084015	215.173447
310.123993	5825.080566
320.106567	970.806091
323.100464	95.348022
338.119019	4873.883789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214600
PEPMASS=455.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=halcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3
INCHIAUX=MUQNGPZZQDCDFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214600
SCANS=3117
41.039124	75.828781
43.01823	318.523468
48.983654	272.616089
53.038258	209.811142
55.017982	538.244141
55.054234	546.389038
59.049068	1197.095337
67.053635	338.615662
69.033554	477.925842
69.070244	201.445724
76.979492	786.796631
77.039886	318.043915
79.05442	953.776123
81.032272	167.475235
81.069778	716.542542
83.049202	711.961243
91.053879	1023.404968
93.069534	1544.684937
95.049248	451.865967
95.08522	733.992371
97.06469	1799.442017
101.039223	1534.28772
105.009521	290.446655
105.06942	2143.472168
107.048866	533.604919
107.086082	516.771851
109.064468	888.45752
111.080383	222.3797
115.053856	256.115204
117.070023	680.855713
119.08506	1652.910522
121.064217	3103.862793
121.072289	98.720444
121.101173	350.595642
123.061432	254.154617
123.080345	2417.57959
128.061646	338.593872
129.069351	501.414581
131.085709	1861.069824
133.004456	183.271133
133.065018	578.009949
133.100662	814.262451
135.080322	1115.464966
135.117172	192.261719
137.095535	275.975098
141.069305	267.269867
143.02684	208.150986
143.085648	1776.161377
145.064697	362.55722
145.100616	1165.446167
147.08046	1235.911743
147.115173	253.40892
153.069565	198.016556
155.085144	676.876709
157.042007	192.682434
157.065552	138.144241
157.100739	769.32074
159.080383	956.421692
161.075027	169.991821
161.096115	1574.322876
163.111191	939.252258
165.107101	189.513702
167.084686	256.400024
169.040634	321.736511
169.10321	340.544281
171.020462	170.71933
171.07962	512.501709
171.117767	338.850159
173.095169	686.254028
173.131821	301.971588
179.088516	212.381821
181.101761	1083.779419
183.116104	870.453125
185.096069	212.518524
185.131577	497.085846
187.112686	492.071533
189.089996	734.073914
189.127426	498.346252
193.102112	161.599792
195.117279	367.358856
197.09494	292.576019
197.13414	439.96463
199.051788	84.389458
199.111328	218.785568
199.1483	271.895203
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219.057236	404.896637
219.115616	118.989059
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223.109802	118.314583
223.146255	268.083435
225.127716	579.837891
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236.153625	184.95079
237.066879	216.472305
237.127823	369.80011
239.142334	648.951477
241.156265	221.716553
244.145462	309.96167
245.133392	180.959198
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246.138153	276.671783
247.150146	309.10083
253.157104	291.751526
255.137726	833.207642
259.145508	149.915146
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263.142914	457.239929
264.113831	71.515846
265.157654	697.741394
267.138062	195.720734
277.098816	88.878624
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281.154968	391.41687
283.168732	915.591614
285.164642	372.629822
289.133514	60.346813
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299.120667	459.749054
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303.176544	78.288963
305.153412	527.09845
313.13623	594.080688
315.113831	98.838226
317.132385	838.488464
323.165527	1006.992188
325.116119	86.066925
331.145355	640.788269
333.126434	503.997559
335.141266	170.13298
341.130096	804.667725
341.172943	233.189987
349.152008	48.332661
359.140625	2135.355225
375.172546	600.87561
377.150269	2375.700684
379.148834	667.895203
417.183716	221.631424
435.194061	495.393524
455.199097	7272.222168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214601
PEPMASS=323.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
INCHIAUX=MYNMGQGXYYHMEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214601
SCANS=3118
41.039043	325.87027
55.055313	35.5961
57.069641	1295.085083
57.076241	111.787422
59.990486	143.255539
105.069885	98.510193
120.044655	264.19043
152.016617	110.447296
160.075638	108.531448
176.106415	477.19101
202.121948	96.722771
211.000046	469.191254
232.168335	322.421112
238.020081	136.275482
267.062012	5424.374512
269.05658	80.467674
307.096222	253.812698
323.124969	4987.977539
323.143829	105.511505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214602
PEPMASS=406.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL416411 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1
INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214602
SCANS=3119
41.03936	961.966736
43.05508	579.877625
55.05545	568.141785
57.06982	565.412598
77.03846	1091.219482
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81.070602	624.700867
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101.039253	320.217316
102.046158	629.142517
103.0541	10311.983398
110.99987	794.435547
115.053574	796.336853
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125.015228	10986.727539
125.023895	436.949066
127.012001	1016.669922
127.053749	2882.439209
128.061707	5133.626953
130.077164	1291.258789
131.074234	240.412903
137.01561	713.291809
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153.046387	2482.870117
153.070297	1180.206055
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163.03093	5261.495605
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210.071045	702.471252
213.070663	358.777069
214.066071	4283.901367
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234.084503	305.414154
236.063812	581.972168
238.066406	7716.794434
238.099014	376.747101
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250.082748	249.534607
250.102554	872.121094
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336.094788	1170.74939
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348.058289	31743.611328
348.079712	355.31543
350.055695	4538.44873
352.090485	324.829498
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355.132538	448.809906
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361.066406	542.074951
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374.087067	926.19696
374.112518	1285.003296
376.090027	6610.040527
377.096802	7474.364746
378.085846	775.326294
378.140747	299.925873
390.105713	4350.713867
391.112549	6599.844727
392.101898	635.045044
404.119232	359.784027
406.136963	48741.304688
406.16153	561.729675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214603
PEPMASS=571.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FGLL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccccc1Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1
INCHI=InChI=1S/C31H26N2O7S/c1-3-40-31(36)20-9-5-4-8-19(20)14-18-13-12-17(2)23(15-18)33-24-16-25(41(37,38)39)28(32)27-26(24)29(34)21-10-6-7-11-22(21)30(27)35/h4-13,15-16,33H,3,14,32H2,1-2H3,(H,37,38,39)
INCHIAUX=ZVYXQMCQMAIJNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214603
SCANS=3120
91.055168	137.596451
195.079544	122.399666
207.080368	1273.134521
207.105011	225.064697
210.055893	147.804413
222.091965	643.204346
317.023529	399.959137
326.09671	36.910122
425.128967	2149.037354
427.14093	120.016479
428.113129	126.49334
443.140045	2729.68042
524.106567	170.011993
525.112976	5120.952637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214604
PEPMASS=593.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FGLL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccccc1Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1
INCHI=InChI=1S/C31H26N2O7S/c1-3-40-31(36)20-9-5-4-8-19(20)14-18-13-12-17(2)23(15-18)33-24-16-25(41(37,38)39)28(32)27-26(24)29(34)21-10-6-7-11-22(21)30(27)35/h4-13,15-16,33H,3,14,32H2,1-2H3,(H,37,38,39)
INCHIAUX=ZVYXQMCQMAIJNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214604
SCANS=3121
144.644424	30.326057
222.090805	340.001831
339.004395	501.135071
467.135681	778.192017
547.05603	45.084473
547.094788	4567.114258
593.134216	551.503662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214605
PEPMASS=384.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR-58042 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1
INCHI=InChI=1S/C22H29N3O3/c1-18-6-3-11-24(15-18)16-19-7-2-9-21(14-19)28-13-5-10-23-22(26)20-8-4-12-25(27)17-20/h2,4,7-9,12,14,17-18H,3,5-6,10-11,13,15-16H2,1H3,(H,23,26)
INCHIAUX=HJZUEASXFDHGDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214605
SCANS=3122
51.026871	372.974731
56.018333	95.733536
56.053516	242.758362
65.042114	322.466736
70.067719	137.322433
77.041061	368.623474
78.035728	8302.865234
79.056763	655.84552
81.071564	220.160583
84.045708	74.797951
92.098907	54.361397
93.034378	189.009216
95.050011	204.528931
96.081726	101.035461
98.097565	2799.190918
105.046333	257.216827
105.070351	348.960571
105.975807	77.175095
106.029739	28854.964844
106.04129	92.507416
106.329254	21.784058
106.830193	32.701984
106.839233	11.636394
107.049736	4194.080078
107.084572	28.812065
107.610085	21.739731
107.711044	53.316826
111.045372	96.07782
119.086525	278.172699
121.028542	1103.07373
123.044609	1101.251343
130.065735	96.627312
133.063828	173.11731
134.049042	410.739716
135.056351	1384.513428
146.071487	147.966049
147.055786	145.495514
151.050674	2085.40332
163.086899	3947.470703
170.060654	192.618225
172.076813	238.488495
179.081406	1015.86554
184.074142	99.632416
268.123871	106.490578
269.128296	1554.605103
285.12323	15484.626953
285.149506	15.411758
285.160706	62.559498
286.15683	40.980396
287.030304	12.052904
366.220642	115.208199
382.211487	614.280823
384.228088	5985.266113
385.709961	16.732389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214606
PEPMASS=300.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136722-45-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1
INCHI=InChI=1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3
INCHIAUX=BCOZTAXOTDBLEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214606
SCANS=3123
38.021854	71.870705
41.044464	140.694504
41.093723	45.409973
43.023502	48.917313
44.055328	120.698235
46.070454	45.532185
51.027592	126.296249
53.042995	128.226868
55.022091	314.901703
55.04636	113.32914
55.058571	2467.402832
58.068871	674.654663
65.042252	625.216125
67.057335	620.720398
69.036049	181.448257
70.06707	119.427277
72.047379	122.875801
77.040916	3828.793213
79.055939	127.911743
81.071808	26.389269
82.063766	63.204128
82.076256	36.717979
83.0504	360.204163
91.055435	1234.790039
95.050079	305.683594
95.086754	31.907272
96.082481	95.835587
103.055962	110.800499
105.034431	4875.541016
105.041985	188.200821
105.046021	198.702271
105.071762	134.549133
107.050179	79.524361
110.098213	61.395378
111.046158	54.380028
115.055191	646.875488
117.070709	467.357697
127.055489	115.369499
128.06311	606.196899
135.108139	10.002337
137.059326	36.643398
138.092941	204.840515
141.070511	496.431213
143.0867	283.507233
152.06366	169.736618
155.08609	100.315567
165.070389	234.936508
166.076736	240.370987
178.079208	150.981842
181.10022	122.699722
183.077942	62.289661
191.084686	46.253693
210.098724	67.562752
222.101059	36.114204
227.130325	102.624115
228.139832	227.586533
254.152649	80.386917
282.182098	70.239723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214607
PEPMASS=355.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=I3NE36R0XJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1cc(Cl)c(Cl)cc1)C1CCCCC1N1CCCC1
INCHI=InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3
INCHIAUX=JUBNVWGVNWIXMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214607
SCANS=3124
70.068253	606.652161
72.083366	550.486084
77.042404	93.11274
79.056931	334.766785
81.071701	1305.184937
84.082588	733.325684
108.083107	59.741894
108.983009	182.177979
110.098198	350.521576
112.111862	306.573822
127.832542	15.262479
144.960022	704.322144
146.958176	259.733246
150.126892	114.510674
152.143768	4582.817871
162.971466	112.768761
172.955429	11937.0
172.96701	1228.392944
174.952652	2267.734131
174.965546	294.947876
185.986923	164.634644
203.996674	262.394531
205.995682	90.791779
284.059875	1735.862915
286.056305	519.755005
355.133087	2208.306641
355.156006	29.69059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214608
PEPMASS=338.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160291 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2
INCHI=InChI=1S/C20H20FN3O/c21-16-5-6-18-19(12-16)25-22-20(18)24-9-7-23(8-10-24)13-15-11-14-3-1-2-4-17(14)15/h1-6,12,15H,7-11,13H2
INCHIAUX=PNDQKXNDZMRPAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214608
SCANS=3125
39.029152	29.926193
44.055302	36.933933
56.052799	83.537079
65.04174	35.418121
77.040749	24.167439
78.045219	44.552643
83.030556	51.803589
83.061516	128.032272
91.055763	6082.384766
91.066139	51.190834
91.629555	16.102571
91.845474	15.616752
92.071022	39.737797
97.078644	59.390366
98.040108	28.421045
98.085686	62.772953
102.048729	37.604885
105.072411	53.149319
110.035477	10.216575
111.046875	12.830462
115.054932	10136.03418
115.066422	154.45369
116.637787	15.917315
117.070511	14100.054688
117.083237	139.335739
117.090942	37.279446
117.626884	13.036504
117.764732	24.302067
117.817741	16.58662
119.085739	43.654381
124.057465	31.756824
138.035034	115.516655
138.051147	18.879814
145.087753	26.748032
179.056808	38.668156
179.062103	126.237312
222.095276	33.788734
222.102646	202.291977
234.09964	37.956932
338.164246	34.787273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214609
PEPMASS=392.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1179636 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1
INCHI=InChI=1S/C18H25N5O3S/c1-4-14-11-20-23(12-14)18(19-5-2)21-27(25,26)16-6-7-17-15(10-16)8-9-22(17)13(3)24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,19,21)
INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214609
SCANS=3126
55.032429	189.298416
55.058643	86.445442
69.047195	104.634491
69.731384	22.302298
70.067619	411.109283
72.083145	248.279083
79.023422	79.287308
99.092934	2883.485352
118.065399	2051.669678
118.077377	63.856216
124.084579	61.210976
124.089172	140.001602
152.11882	155.55397
160.075485	1388.244995
178.086014	160.501678
182.026474	47.873852
224.038147	226.413544
294.098053	69.190437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214610
PEPMASS=454.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE5-IN-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(CC)c2c1c(Nc1nccc(C)c1)nc(N1CCC(C(=O)O)CC1)n2
INCHI=InChI=1S/C23H31N7O3/c1-4-17-19-20(30(28-17)12-13-33-5-2)21(25-18-14-15(3)6-9-24-18)27-23(26-19)29-10-7-16(8-11-29)22(31)32/h6,9,14,16H,4-5,7-8,10-13H2,1-3H3,(H,31,32)(H,24,25,26,27)
INCHIAUX=IQZQWPRZFLHJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214610
SCANS=3127
46.034595	44.772331
55.058277	59.106861
59.052608	26.833017
65.04142	93.498909
67.056183	149.318207
73.06839	71.662224
80.052429	71.934868
82.066513	1400.682373
84.081825	180.345413
92.050644	472.230499
92.059074	63.715202
94.066444	90.288208
95.061775	107.896828
107.061852	135.874557
109.075058	231.013794
109.08168	33.116108
110.059967	111.254112
112.0755	165.117355
119.060547	333.116608
120.08139	70.913483
128.070709	1788.627441
130.0867	158.740387
133.062256	43.748829
133.076553	83.660759
135.094101	25.207682
138.066193	73.370728
146.071259	84.236183
147.091019	42.198254
157.096939	81.330078
158.069763	86.055283
164.082367	100.765228
168.114685	64.323822
174.099075	30.690886
189.075317	25.147966
194.129547	50.492001
199.097321	163.514542
220.108093	39.917061
254.122208	42.799576
279.133423	51.525391
282.148682	64.408829
287.13623	25.869236
288.143646	39.537609
293.154877	28.10993
294.150696	54.369247
308.163605	239.672501
316.163239	27.014822
318.15509	65.739357
321.192017	607.941589
325.175903	103.460625
334.178009	20.58461
353.173126	108.365822
354.202576	79.643997
354.206635	47.483692
362.213104	57.464512
364.183411	15.725056
367.178284	37.882599
380.180725	73.791862
380.187164	91.904297
381.208069	48.084591
382.182526	38.861496
382.199951	273.0242
390.205566	67.243484
391.183472	81.728806
393.16861	65.7379
393.192322	78.491753
395.20575	121.330971
399.2146	28.907921
408.214935	1189.375366
408.249817	309.60788
409.196686	38.450264
409.223389	86.321602
436.24472	745.34198
437.230103	52.905731
452.241089	55.398159
454.216187	35.031052
454.255585	9630.587891
454.28949	77.239975
454.318848	15.660846
454.522247	34.438446
455.722046	12.119263
456.276978	27.215815
456.667358	16.780922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214611
PEPMASS=465.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ-31765 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C24H27F3N2O4/c1-15(30)33-22-18(16-8-10-17(32-4)11-9-16)14-19-20(24(25,26)27)6-5-7-21(19)29(23(22)31)13-12-28(2)3/h5-11,18,22H,12-14H2,1-4H3
INCHIAUX=GZJHZWDNNABIOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214611
SCANS=3128
43.023861	761.555664
44.055115	64.029411
50.960556	10.886778
56.053299	74.834373
67.057343	33.867798
69.038055	48.604916
70.06749	48.823601
72.083183	1225.560425
73.030884	38.992371
77.040489	129.81897
79.056023	43.284771
87.046753	354.835205
91.055855	63.010769
94.04213	69.609772
103.053764	53.448845
109.064606	99.285149
121.029068	10.148718
121.065178	3039.052002
121.078033	97.96418
133.063782	175.237625
135.044037	354.567139
137.059219	406.012817
146.066101	32.685417
149.060318	212.668686
154.06488	44.182446
154.069794	71.510918
155.071121	139.462799
166.042877	51.641125
198.051193	320.913605
198.059494	34.489338
204.061569	114.135132
212.066696	199.181732
214.08313	32.655888
224.068008	2112.091553
226.046082	65.020828
230.080505	24.764416
240.063858	179.709473
242.078049	355.460846
270.07309	447.580261
284.088654	77.420929
304.092407	52.371246
305.100922	186.810669
312.083374	905.208313
312.095215	92.194252
316.09787	41.957321
330.095917	15.193217
330.109589	57.116989
332.127045	146.288757
333.097961	24.023701
346.107605	217.520721
347.113586	273.474304
350.129089	122.059372
358.124664	51.115765
360.11972	1684.541626
376.117859	77.497719
378.130432	1884.099976
391.138458	63.906342
420.141571	11176.124023
420.16391	105.62706
420.187408	19.450409
421.149231	151.087875
423.19812	53.862858
436.932861	11.817226
465.198547	315.410614
465.26944	47.976795
466.196136	45.089272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214612
PEPMASS=312.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talsupram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
INCHI=InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
INCHIAUX=FKHYYOUFMJBLAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214612
SCANS=3129
47.00061	33.831001
51.027351	46.686108
55.057903	44.689072
61.01413	659.795715
61.019295	35.233715
65.043884	57.478062
69.07312	49.386822
75.028038	43.351254
77.040092	184.315002
79.055893	111.41066
91.055672	3425.083008
91.066177	76.747055
91.071884	40.511715
103.056404	182.110519
105.070595	1341.120972
115.054367	440.026062
116.065414	38.03627
117.070198	416.260162
117.079048	29.307205
118.078003	42.326294
119.085564	105.491776
127.05513	48.135124
128.062485	457.49411
129.069931	567.583557
129.078049	56.054924
131.085464	372.753296
141.070053	307.982758
141.075256	105.326591
143.085754	878.749329
143.092361	66.827232
153.06929	83.871994
154.07666	177.98465
157.098831	29.289499
163.058365	44.558571
167.084595	122.201073
169.100037	295.322174
175.058182	43.681355
177.073456	45.273563
178.079803	53.780502
179.085846	62.777348
190.075027	22.795769
190.07991	50.191788
191.084686	173.605316
191.097137	20.800919
203.087204	285.280243
204.094681	208.517273
205.101059	1238.201538
205.109543	19.366699
205.115707	16.034227
207.11702	103.18438
218.108795	92.258286
219.115997	455.450897
221.132095	699.216003
222.139328	37.009171
232.124588	345.11496
239.09201	43.112026
247.14827	795.738464
266.105743	31.553785
266.111816	443.672058
281.136444	1764.523682
281.149567	71.154488
282.159515	33.473515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214613
PEPMASS=290.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENCYCLANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
INCHI=InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
INCHIAUX=FYJJXENSONZJRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214613
SCANS=3130
39.029945	31.553066
46.071095	248.279434
55.058666	393.211151
58.069084	918.91626
58.074318	93.995255
59.05307	137.908813
65.044266	52.600285
67.058929	72.176628
71.074951	191.109497
79.055534	22.796362
81.073425	32.834759
83.087517	237.129532
84.082573	23.406601
86.097946	815.74469
86.104836	28.891972
91.055504	4401.855957
91.068192	32.736389
95.087082	183.339111
103.055443	57.872849
104.108223	2265.152344
105.070633	1040.883423
109.101578	110.842468
117.071129	46.420464
119.085571	89.884148
165.089783	13.5543
195.039337	13.733498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214614
PEPMASS=365.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8576056 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2
INCHI=InChI=1S/C14H15F3N2O4S/c1-8(20)18-19-7-13(2,3)12(21)10-5-4-9(6-11(10)19)24(22,23)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20)
INCHIAUX=YXNXPCYFPFDZDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214614
SCANS=3131
43.023426	202.865234
59.052521	83.29483
60.047421	139.244324
131.072006	272.806976
145.087769	119.102776
155.074646	68.12516
173.083557	136.037384
173.089523	58.754608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214615
PEPMASS=482.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Web-2347 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl
INCHI=InChI=1S/C25H28ClN5OS/c1-4-10-30(11-5-2)24(32)16-12-18-20(13-16)33-25-22(18)23(17-8-6-7-9-19(17)26)27-14-21-29-28-15(3)31(21)25/h6-9,16H,4-5,10-14H2,1-3H3
INCHIAUX=SCSIRWUYQVAIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214615
SCANS=3132
43.060661	111.894417
353.063751	252.095901
381.053802	31.625078
428.156647	114.952599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214616
PEPMASS=524.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idoxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(I)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
INCHI=InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25(29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18-21H2,1H3
INCHIAUX=JJKOTMDDZAJTGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214616
SCANS=3133
20.306044	119.0
29.922359	127.0
31.17531	111.0
33.853333	105.0
33.973106	112.0
34.854542	146.0
35.834629	133.0
37.395531	174.0
39.029961	464.0
39.687969	124.0
41.0326	304.0
41.044876	1116.0
41.856438	112.0
42.034401	131.0
42.040367	1518.02063
42.314827	115.0
43.047985	2645.0
43.055508	107.0
45.052265	115.0
47.110481	105.0
48.413807	116.0
51.247936	115.0
51.619579	175.0
53.044563	225.0
55.021324	133.0
55.050449	126.0
55.053944	110.0
55.058567	8235.0
56.053532	26987.0
58.069389	359.0
65.040863	221.0
65.743126	107.0
68.051697	276.0
69.072754	6829.0
69.077934	181.0
69.962364	130.0
70.037201	146.0
70.067657	42810.0
70.077576	821.421692
70.898109	149.0
71.085526	580.0
72.083336	2503.510742
79.055534	121.0
79.843643	109.0
80.2061	121.0
81.071663	322.0
84.082718	12127.0
84.090744	168.0
90.047974	211.0
91.055267	3003.064941
96.081985	3768.972656
97.066399	120.0
97.091156	108.0
97.877335	121.0
98.019196	191.0
98.097939	110687.0
98.109993	1442.0
98.385071	231.433578
98.391884	203.566422
99.092819	377.0
103.054405	299.0
104.059456	195.0
105.064987	129.0
105.070404	743.0
105.077866	118.0
107.048576	482.0
107.054398	126.0
116.061661	328.0
117.071465	447.357788
118.077599	151.0
119.08744	341.0
121.06469	271.0
128.0634	543.828857
129.070923	1020.0
147.089279	128.0
156.056396	119.0
166.076996	306.0
167.081757	189.0
171.079895	205.0
179.086914	162.0
183.076218	124.0
191.086121	1782.960449
195.108704	123.0
203.084152	204.0
204.083618	148.0
204.093964	197.0
205.101715	958.883728
206.108551	3582.316895
206.12825	131.0
208.087051	216.0
216.950989	649.0
221.096161	208.0
229.118225	146.0
230.966751	113.0
241.100616	105.0
253.100967	141.0
254.101425	168.0
268.083557	105.0
283.113129	250.0
286.127014	168.0
292.983337	301.0
297.128418	506.0
298.133514	232.76416
326.17038	165.0
333.013123	214.0
424.029419	305.0
426.055115	175.0
452.053192	141.0
453.05722	299.544983
453.07016	806.455017
524.144165	21431.451172
524.177002	194.0
525.205261	105.0
831.021423	116.0
1101.474609	127.0
1138.568481	144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214617
PEPMASS=486.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-317180 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30)
INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214617
SCANS=3134
28.53809	11.0
46.015423	11.0
112.087944	105.0
139.073792	11.0
149.067352	106.0
187.215668	11.0
191.121185	92.0
223.159424	11.0
224.101669	262.0
225.115753	25.0
239.126862	93.0
241.139633	99.0
257.125061	339.0
285.13092	73.0
314.147339	131.0
315.582611	11.0
428.223419	102.0
486.063934	95.0
486.24527	231.0
644.230408	11.0
803.213623	11.0
820.865356	11.0
827.321899	21.0
1185.365967	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214618
PEPMASS=464.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-317180 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
INCHI=InChI=1S/C21H33N7O5/c1-21(2,22)19(30)24-17(15-32-14-16-8-4-3-5-9-16)18-25-26-27-28(18)11-13-33-20(31)23-10-6-7-12-29/h3-5,8-9,17,29H,6-7,10-15,22H2,1-2H3,(H,23,31)(H,24,30)
INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214618
SCANS=3135
42.040443	95.993401
45.0392	500.839569
55.058472	1681.74353
58.06889	5872.183594
58.075768	117.96891
60.22242	48.555202
73.066971	858.596436
82.067726	99.324203
88.040909	15632.125977
88.05262	254.076859
88.726295	26.093815
89.159805	29.650297
90.978828	21.207588
91.055412	11429.882812
91.063004	141.201889
91.744942	14.010742
91.808784	33.551918
91.923317	13.613848
92.327682	36.751877
98.060928	269.986816
99.094246	69.476944
100.039635	163.721085
100.076775	218.407562
142.085663	560.70874
148.111679	628.408508
150.091705	463.762787
160.096619	10956.311523
160.107727	160.345047
190.122253	284.571198
205.107697	137.040802
217.133301	54.51202
250.144135	120.745827
264.144196	62.995422
320.170837	104.38298
349.197021	89.986816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214619
PEPMASS=379.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxapram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
INCHI=InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
INCHIAUX=XFDJYSQDBULQSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214619
SCANS=3136
43.020119	73.59436
44.058479	63.724396
56.053539	674.492004
58.069355	461.135681
65.041336	255.838776
68.052513	341.563721
77.041031	144.438766
79.057213	164.772888
82.067146	6347.067383
82.07753	39.036346
88.077934	168.625153
91.055573	9905.186523
91.066673	83.0756
96.081924	1870.214355
96.08947	155.164658
97.089859	8106.211914
100.076988	744.854004
103.054382	106.386848
105.07148	1066.850586
115.05468	529.82489
117.070503	1520.459961
117.082047	27.029026
127.053902	83.343819
127.782288	30.223772
128.061859	1651.942871
129.070038	7277.53125
129.078949	280.184113
131.086304	126.97348
143.085678	5128.89502
145.062622	62.269257
152.063507	117.459076
157.064896	235.233231
167.085754	4012.583496
172.111542	36.299545
173.115646	72.583832
178.079971	74.58329
186.12793	242.338623
195.079254	277.890869
200.103409	105.285248
207.117706	413.49707
214.125137	127.21859
217.096649	66.625771
247.111801	42.445774
264.175262	4547.383789
265.168243	112.766861
265.186829	75.741577
292.169495	8159.181152
379.238434	3887.500732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214620
PEPMASS=425.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MCHr1 antagonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1
INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214620
SCANS=3137
51.027378	90.77047
77.040413	1150.468994
79.05677	1166.431152
105.034752	603.491272
135.044342	22502.470703
135.056351	344.665771
135.064575	78.809952
135.85379	37.269016
135.886185	42.377201
135.919327	10.891813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214621
PEPMASS=417.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dmp-811 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C23H24N6O2/c1-3-7-20-24-19(4-2)21(23(30)31)29(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-25-27-28-26-22/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=OFYWYKMCRWMPPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214621
SCANS=3138
55.032402	70.13768
68.052513	85.788895
77.040642	72.599747
79.055534	95.243271
80.051605	303.671478
115.053978	231.073715
140.049911	419.472656
141.071701	72.243301
152.062622	88.226227
153.070175	2072.573486
163.053421	224.679367
165.068497	61.79174
165.102219	2002.634155
167.073029	393.22171
178.06514	336.10672
178.077377	2124.486572
180.080917	4034.805664
180.096313	99.033127
183.111115	460.698608
190.064529	2200.986816
195.111923	139.523636
205.07608	689.577942
207.091751	15922.074219
207.110306	11.149229
207.118347	22.185375
235.098099	1531.756226
371.188293	139.577759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214622
PEPMASS=392.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=memogain [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(OC(=O)c4ccccc4)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3
INCHIAUX=JKVNJTYHRABHIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214622
SCANS=3139
44.055614	180.333206
56.054893	90.111877
58.068993	352.967865
77.040741	1390.81311
77.045906	110.718086
91.055191	228.779739
93.0718	106.658142
105.034042	2907.09668
105.043709	182.652557
115.053749	53.474602
132.081665	59.829166
137.061325	46.919212
152.061188	73.319221
165.071564	161.041809
169.064743	163.626495
175.073715	71.368256
181.061462	85.028641
181.067078	151.74292
181.099792	311.841583
182.072678	445.282928
182.110291	93.151558
183.043594	287.878387
185.096344	81.320641
189.091934	118.399635
191.088211	233.602966
197.056335	101.069359
197.061676	52.647499
197.094131	71.81311
198.067169	1554.681274
208.090164	51.404583
209.097198	799.743652
211.073288	63.481361
213.091293	3362.543457
214.086166	33.069786
227.106461	99.371101
239.107239	168.281097
241.121765	84.513405
253.12468	62.359795
255.125153	72.055298
270.148987	561.811523
392.188202	50.098278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214623
PEPMASS=437.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7376048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)O)cc2
INCHI=InChI=1S/C27H24N4O2/c1-4-24-30-25-16(2)13-17(3)28-26(25)31(24)15-18-9-11-22-19(14-18)10-12-23(29-22)20-7-5-6-8-21(20)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)
INCHIAUX=DNGCOPYVPFRMSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214623
SCANS=3140
35.410122	11.0
50.348103	11.0
93.209373	11.0
105.134224	11.0
115.055405	155.0
141.070129	98.0
176.120346	796.0
177.781082	31.0
188.127945	11.0
191.082108	80.0
202.820129	11.0
214.305191	11.0
215.387192	52.0
218.09639	969.220093
219.081696	115.0
220.91272	55.0
245.087204	101.0
245.13884	12.0
247.762268	11.0
261.891388	11.0
262.085083	1102.0
262.099854	86.0
262.988007	42.0
263.382935	51.0
273.900818	11.0
275.274994	11.0
318.154724	11.0
360.77597	11.0
395.898285	11.0
419.187073	207.0
437.881348	11.0
470.695465	11.0
642.270569	11.0
676.140808	11.0
694.494568	11.0
735.308777	11.0
743.765686	20.0
815.294922	11.0
835.019653	11.0
926.344971	11.0
977.670532	11.0
1022.349365	11.0
1104.61499	11.0
1119.216919	11.0
1240.635376	11.0
1279.84436	11.0
1284.884033	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214624
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluprednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3
INCHIAUX=MYYIMZRZXIQBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214624
SCANS=3141
43.023575	197.967728
55.02203	80.54705
73.066681	113.840263
79.056061	244.41246
81.071884	266.048706
91.055527	314.729248
95.087257	190.21936
105.071022	430.816223
115.054955	330.569489
121.06498	1148.306152
121.07592	96.706787
131.086121	99.446938
135.081421	91.193108
143.083466	144.978653
145.064346	517.132202
147.080673	470.049683
161.097626	118.919029
171.080811	1086.534912
210.101379	170.520798
221.095276	242.647156
223.112686	106.885658
237.126083	220.635132
248.119812	127.252731
263.14328	181.093002
265.159393	201.480316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214625
PEPMASS=403.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulforidazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2
INCHI=InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=FLGCRGJDQJIJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214625
SCANS=3142
24.004265	11.0
24.441538	58.0
42.039494	116.0
44.054626	138.0
46.37402	11.0
55.697826	13.0
56.053501	107.0
58.069118	767.0
67.057343	83.0
67.072777	36.0
70.068565	438.0
70.655006	11.0
70.760651	11.0
75.083824	11.0
77.459259	11.0
77.575409	11.0
78.948051	11.0
82.606392	11.0
84.083839	144.0
85.065254	103.0
96.083267	106.0
96.553375	119.0
98.097862	7281.0
99.013306	24.0
99.028931	17.0
99.113342	63.0
101.210091	11.0
111.080917	12.0
123.083275	82.0
126.128235	3041.411865
133.065048	63.0
137.099045	120.0
179.07341	68.0
185.577438	11.0
202.58757	11.0
211.989288	22.0
212.048737	55.0
238.961731	12.0
258.054871	114.0
277.023651	90.0
290.031616	308.0
316.043152	72.0
369.177277	11.0
373.116821	84.0
389.871338	11.0
403.151184	1212.497437
403.16748	151.561218
513.554626	11.0
551.25238	11.0
639.534973	11.0
650.945007	11.0
705.030884	11.0
711.652161	11.0
728.459412	11.0
737.849304	11.0
742.41272	11.0
833.314026	11.0
855.549683	11.0
971.453308	11.0
979.675293	11.0
1036.661621	11.0
1060.054688	11.0
1083.86377	13.0
1127.640015	11.0
1213.630981	11.0
1281.822998	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214626
PEPMASS=466.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214626
SCANS=3143
56.0536	784.569824
72.047127	1304.749023
72.054077	61.087799
84.046356	185.776825
97.06485	62.666306
101.071846	847.858032
113.058304	56.852341
176.034515	104.794655
208.057617	109.672729
208.074936	67.309151
211.814041	20.594036
231.0755	47.019604
263.104492	85.312325
270.031189	89.027908
288.042725	167.944092
290.059875	33.076733
306.050629	31.83733
316.07428	189.234482
334.073547	44.555344
334.085052	752.764771
343.083832	220.541656
343.090637	68.23243
351.116302	30.892107
375.106995	56.641102
375.113342	183.727692
389.12442	95.679665
403.10498	52.287567
434.146423	336.241913
465.20697	24.933506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214627
PEPMASS=488.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214627
SCANS=3144
101.060051	70.730072
488.155396	690.920227
490.154907	288.95752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214628
PEPMASS=397.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1807642 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1
INCHI=InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
INCHIAUX=YSOMBHFITHOMPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214628
SCANS=3145
91.055542	231.234711
115.055214	466.701202
117.070465	571.33313
127.056221	89.260445
128.062454	1430.04834
159.02684	814.15033
160.959091	23.719517
161.041855	64289.785156
161.057602	242.177994
161.420731	14.899828
161.869385	23.020035
161.914993	20.899828
162.027908	17.839724
162.241852	11.469948
162.965866	28.550087
163.036743	1370.553833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214629
PEPMASS=455.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=halcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3
INCHIAUX=MUQNGPZZQDCDFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214629
SCANS=3146
43.023739	288.169739
59.052502	320.293732
67.057129	108.09259
76.98024	432.559631
79.056931	114.538445
81.071907	225.449173
83.05072	280.890045
91.05661	336.047394
93.070938	172.795532
95.086655	248.779572
97.066162	432.47229
101.041	272.505371
105.070496	779.965271
107.050148	149.142914
107.086357	211.200897
117.069481	145.087357
119.086319	239.72554
121.065285	1056.293945
123.079887	199.846237
131.086212	592.848145
133.065811	108.085693
133.100784	228.188766
135.081253	281.702942
142.078476	35.909069
143.086334	56.071648
144.089737	102.466797
145.064285	182.608429
145.100937	385.601288
147.080048	175.837418
156.09285	49.604855
159.080429	310.339203
161.09552	381.537354
162.107574	59.771008
163.112747	377.115448
167.082718	87.949295
169.104416	95.898598
173.098007	237.657471
181.103165	212.707916
183.117752	240.806
185.131393	203.868835
189.094177	343.035004
193.09964	95.431801
197.034515	158.91954
197.097885	73.045464
197.130035	80.31469
207.119293	161.141632
209.132996	227.795532
211.107513	60.344444
223.14769	141.384674
225.125381	270.918762
227.148148	229.102402
235.050583	65.066414
240.150452	115.812897
245.154495	172.313019
246.139267	81.807663
249.165588	106.477264
254.161514	75.674843
255.137299	180.569855
259.151031	66.319923
264.149689	156.840042
269.15332	132.354919
277.060272	78.202812
295.168915	117.557724
305.153168	64.400383
317.128387	200.690552
319.121979	121.071648
323.163086	99.020943
331.144958	95.832184
341.132385	441.529236
359.142761	354.24588
375.173584	144.223755
377.151611	608.989502
379.149597	208.769348
437.193787	152.160919
455.199615	1366.349731
457.200043	483.027527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214630
PEPMASS=323.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
INCHIAUX=MYNMGQGXYYHMEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214630
SCANS=3147
211.000763	146.807144
267.063385	468.277924
323.124023	226.820541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214631
PEPMASS=419.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=simvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
INCHIAUX=RYMZZMVNJRMUDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214631
SCANS=3148
43.022545	133.0
57.018173	11.0
69.03936	112.0
81.627274	11.0
137.054916	98.0
142.682709	11.0
145.101715	46.0
153.096176	114.0
172.122437	108.0
276.039032	81.0
292.229095	86.0
319.2258	50.0
331.220459	116.0
361.348969	11.0
417.302094	33.0
418.21701	47.0
418.306946	83.0
419.27832	129.0
420.320221	165.0
421.293213	98.0
627.485962	11.0
679.706726	11.0
710.328796	11.0
755.807434	11.0
804.558472	11.0
1121.00415	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214632
PEPMASS=406.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL416411 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1
INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214632
SCANS=3149
39.029945	117.364204
41.045498	237.805862
67.05748	171.960739
77.040939	233.691193
79.057587	251.172668
81.07164	34.854012
83.087814	149.11409
89.039284	179.564636
102.047638	104.161171
103.055397	2821.251465
115.05629	178.131882
125.015427	3598.734619
127.013138	455.199341
127.054161	599.986328
128.062317	919.476013
130.077713	275.355316
131.070206	175.05336
137.015442	409.363129
138.995285	739.795532
139.009857	88.934059
139.03125	3994.227539
141.028778	277.062256
142.077682	143.11409
144.094193	120.967026
145.065781	71.821037
149.041183	174.501297
151.031693	155.722122
151.05452	131.975922
153.045654	428.052277
153.070892	484.453613
155.05928	347.37204
163.031738	1304.523926
165.046036	205.387207
167.085281	190.79068
169.096024	142.713226
175.031296	164.519089
179.063309	154.662476
181.060654	244.14859
183.059769	169.237076
198.07634	115.949242
199.055313	587.150146
201.058563	703.899719
202.075378	94.304558
213.073395	32.465725
213.092941	103.567245
214.066132	2018.112915
216.082291	1279.118042
218.09079	67.465729
224.087143	318.694366
226.064575	139.596527
227.075302	288.482758
230.096466	266.223419
237.073242	126.829933
238.066559	2105.314453
238.107254	90.406075
239.050949	52.026684
241.090546	398.133423
243.103912	346.652557
250.102783	173.635788
251.085815	169.382004
251.112503	265.145996
252.082397	8032.999023
256.113159	589.858154
264.079926	87.534271
264.118378	573.200989
265.103058	106.229721
266.07312	92.271584
266.096893	3995.430176
277.101562	383.986481
279.104797	1047.965942
281.121124	7541.080078
283.109039	114.856613
294.128571	4768.099609
295.113007	209.205643
297.110931	52.626896
314.097321	1492.306885
322.078094	214.443817
324.062897	84.593925
325.069458	79.313446
326.105957	134.09523
328.112915	1237.52417
329.120605	2649.80249
335.051727	491.784485
336.099243	165.415436
338.077271	414.115814
340.114685	123.883301
341.120789	229.14859
347.062744	317.129639
348.059204	11831.726562
348.077271	177.143982
348.449158	27.695446
350.056091	1977.743408
350.074341	3797.405273
350.092163	270.728058
356.145081	1212.470459
362.075195	1172.829712
363.082336	10375.876953
364.069427	167.960739
364.089355	16840.369141
370.158661	370.957062
371.166992	558.569763
374.087555	318.805847
374.111206	481.703918
376.089844	2922.437012
376.159821	65.65358
378.140076	296.11676
389.112854	386.828857
390.105316	2093.965332
391.11261	2575.745117
393.109222	516.376099
404.127045	74.692841
406.136627	17206.398438
406.442688	10.26269
408.157715	82.781784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214633
PEPMASS=384.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR-58042 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCCN(Cc2cc(OCCCNC(=O)c3c[n+]([O-])ccc3)ccc2)C1
INCHI=InChI=1S/C22H29N3O3/c1-18-6-3-11-24(15-18)16-19-7-2-9-21(14-19)28-13-5-10-23-22(26)20-8-4-12-25(27)17-20/h2,4,7-9,12,14,17-18H,3,5-6,10-11,13,15-16H2,1H3,(H,23,26)
INCHIAUX=HJZUEASXFDHGDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214633
SCANS=3150
39.023453	202.639282
41.03867	406.334717
50.015568	208.332687
51.02356	870.836426
51.030754	94.258545
53.03915	127.953148
55.018303	155.549805
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56.013252	231.393585
56.049835	581.143799
58.065338	406.29303
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68.049049	106.584137
69.069305	246.959991
70.065155	611.457153
77.038811	1755.231201
78.033813	27523.212891
78.043602	292.076416
79.041634	1400.36438
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81.033463	275.830017
81.071121	470.080658
83.048576	152.218079
84.044655	130.051468
91.054955	1088.317139
93.033493	1316.231201
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96.044044	147.340332
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98.09597	8923.623047
105.044922	977.747925
105.069603	813.064636
106.01152	182.304504
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119.085007	1375.633057
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123.054352	385.606628
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135.093201	300.649597
136.050476	149.787048
139.050568	349.857422
143.076843	112.136887
144.080643	398.712585
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146.059906	294.433258
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147.079575	1476.929443
151.05014	9374.663086
151.073608	174.250702
156.083664	215.977295
161.069412	239.688568
162.077774	205.047485
163.086609	17258.923828
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170.06073	463.786499
171.066422	204.510071
172.076599	222.151306
173.079666	89.111252
179.081711	4294.825195
182.060303	135.022293
183.067963	174.16217
184.076401	271.059052
185.070969	104.961296
196.074188	164.855988
198.056183	210.970703
198.091263	95.649704
204.137573	494.445679
205.144669	124.010101
206.15274	730.446106
210.055939	105.804924
211.066193	197.322571
241.09758	129.228699
267.114197	206.847961
268.120819	244.216644
269.12796	4140.616211
285.123169	68545.28125
285.143951	777.862183
287.138275	234.686554
366.218109	730.636108
382.211731	1765.402954
384.227966	19159.509766
384.248749	180.882019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214634
PEPMASS=300.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136722-45-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CCCC(=O)C(O)(c1ccccc1)C1CCC1
INCHI=InChI=1S/C19H25NO2/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3
INCHIAUX=BCOZTAXOTDBLEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214634
SCANS=3151
41.039276	113.880623
42.0331	106.504333
43.01844	98.432945
44.049503	559.32489
51.022377	144.269943
53.038792	280.409851
55.01775	626.116821
55.054329	4078.718018
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83.048607	673.384338
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91.054268	2649.063477
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103.054482	185.2565
105.033279	8559.908203
105.040199	230.568237
105.044678	163.380112
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110.095985	201.889313
111.043007	90.779022
115.053986	875.664612
115.064911	34.382668
117.069702	1115.249023
127.055603	158.896255
128.061844	1300.560669
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152.063141	193.478592
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157.064117	177.611816
159.079193	99.349854
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167.085693	357.30603
169.10051	43.036156
171.079453	176.301041
173.096359	289.340942
178.078033	85.417923
181.06395	34.597469
182.074768	62.67466
182.105377	57.750263
183.079422	255.347519
184.112183	172.220749
191.084442	76.523438
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204.093399	132.347107
207.115448	10.932407
226.123016	69.622147
227.129303	144.715881
228.136963	464.39325
237.132919	69.290688
254.153015	120.068649
282.186554	92.426262
300.197632	145.882355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214635
PEPMASS=256.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diphenhydramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
INCHIAUX=ZZVUWRFHKOJYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214635
SCANS=3152
65.03698	53.21302
72.081131	61.423138
89.038734	51.781368
102.045662	34.960728
115.054031	1064.565308
127.052864	236.791061
128.061661	1800.565063
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153.074554	52.142788
153.152206	15.984584
164.061188	95.489723
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165.069443	19574.482422
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168.943176	16.346601
169.06459	158.246567
169.30275	15.573834
179.058212	173.414658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214636
PEPMASS=403.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulforidazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2c1cc(S(C)(=O)=O)cc2
INCHI=InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=FLGCRGJDQJIJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214636
SCANS=3153
29.463438	21.869181
41.038975	16.653215
42.034119	233.810547
44.04982	598.187073
55.054546	808.699402
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58.065147	4244.273438
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84.087227	32.935284
95.084892	321.480743
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98.096352	45439.601562
98.106796	469.503143
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98.898918	10.842881
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99.092865	121.176903
99.32531	10.156895
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123.08255	14.088653
126.127602	14859.462891
126.140175	150.82666
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127.139519	96.579178
167.072968	199.333374
179.073685	124.845329
210.047287	15.209697
211.045059	692.015747
226.070679	42.022411
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237.058609	61.330708
258.058868	180.02832
277.021271	85.849396
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290.048065	44.954662
291.0242	88.061882
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302.028839	69.34948
316.045898	84.858284
324.164124	25.307011
403.15036	5114.58252
404.150085	79.157776
404.171234	31.300713
404.552734	33.99728
405.146332	423.452789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214637
PEPMASS=338.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)c(N1CCN(CC3Cc4ccccc43)CC1)no2
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INCHIAUX=PNDQKXNDZMRPAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214637
SCANS=3154
38.015995	29.535412
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115.054161	31313.667969
115.06601	306.213715
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116.845062	26.952425
116.91172	16.315254
117.008926	21.674236
117.036331	38.833675
117.057449	119.335953
117.069702	45717.734375
117.080132	15.800442
117.082283	138.995407
117.500923	19.660467
117.573738	15.671437
117.726921	17.287441
117.863831	32.781788
118.085678	18.806887
119.085907	64.792938
124.053261	31.640003
131.072189	123.357506
135.048798	42.247864
137.02565	99.510674
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144.08284	66.268524
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150.033829	23.5065
152.049728	147.599045
158.095383	48.563889
160.111572	92.260086
170.096542	44.327175
178.054443	46.639847
179.061401	544.981384
205.082031	54.120529
219.0793	72.671761
220.089371	70.83902
222.104416	391.656128
234.104904	102.602203
295.124847	65.883804
338.163605	265.859131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214638
PEPMASS=465.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ-31765 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
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INCHIAUX=GZJHZWDNNABIOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214638
SCANS=3155
43.018105	1833.177979
44.052032	129.862961
57.058086	74.222328
70.065376	188.962341
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103.052155	47.911289
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121.064507	8377.208984
121.073227	40.165302
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133.064941	915.153442
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135.055725	47.554558
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137.059692	1468.908691
144.076477	58.837639
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155.072464	513.294861
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172.05632	60.133152
173.066544	49.191788
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184.052094	41.335983
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192.061951	150.750824
198.053406	888.710693
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200.069199	185.86763
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205.731506	10.025579
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228.061508	167.673157
240.06192	249.651764
242.078461	1518.355591
242.096802	45.041065
244.055069	62.498718
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252.062927	101.859245
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270.073425	1913.203003
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292.116028	37.14785
301.070496	106.093056
304.095093	179.029099
305.103241	384.136414
312.084351	2552.406494
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315.088745	84.473579
316.095856	644.014038
318.105591	236.777344
318.116974	45.262684
330.111267	135.64064
332.087891	116.190163
332.125488	448.574249
333.096802	119.984879
340.11322	40.628254
342.106995	51.840397
345.098969	79.876564
346.10498	541.428528
347.111603	1008.19812
349.128479	535.808655
350.141113	99.573013
358.124573	105.127686
359.129425	93.878387
360.120148	5160.330566
360.144653	86.98661
376.118073	23.871061
378.130524	4922.944824
378.152832	42.817898
378.163269	37.608326
390.132843	58.863972
391.14035	153.910416
392.142731	76.15979
419.765991	30.719975
420.030609	10.112518
420.113586	29.279037
420.141144	34118.523438
420.16629	191.831467
420.23703	23.95623
420.857544	23.297773
421.916412	28.832584
422.089264	18.871548
422.420074	17.658142
423.189209	446.589844
465.199219	565.795532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214639
PEPMASS=312.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talsupram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)SC(C)(C)c2ccccc21
INCHI=InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
INCHIAUX=FKHYYOUFMJBLAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214639
SCANS=3156
39.023167	29.709944
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53.038509	37.82798
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61.010696	3238.35791
61.019073	10.253105
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73.009613	72.985916
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103.054184	648.820435
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169.100662	2571.186279
169.112701	14.255648
175.05864	173.542603
178.077576	543.784363
181.102188	108.499672
189.07045	132.919388
190.077927	260.457489
191.084793	922.91156
202.075104	53.45808
203.080414	35.217991
203.087708	745.351562
205.101471	4150.066895
205.118164	66.109604
206.101807	61.495213
206.120804	82.801514
215.08757	71.345856
217.10144	618.1203
218.1017	12.506953
219.11618	2138.616455
219.252487	10.699837
221.132858	2111.177979
221.146774	25.298704
224.06723	65.981216
232.125443	1547.305664
232.138596	107.942322
247.143784	23.418653
247.149139	2189.247559
247.166702	52.847855
266.112366	1199.652222
267.108215	60.354942
281.135834	6169.286133
281.154602	66.244881
281.377411	10.623897
282.144409	162.702087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214640
PEPMASS=290.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENCYCLANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
INCHI=InChI=1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3
INCHIAUX=FYJJXENSONZJRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214640
SCANS=3157
39.023663	102.007446
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104.115189	93.138443
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129.068176	52.431225
131.085007	340.26535
145.101746	87.602257
187.147995	24.163736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214641
PEPMASS=482.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Web-2347 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C1Cc2c(C1)c1c(s2)-n2c(C)nnc2CN=C1c1ccccc1Cl
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INCHIAUX=SCSIRWUYQVAIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214641
SCANS=3158
22.356514	11.0
24.171227	11.0
32.423691	11.0
39.00182	11.0
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67.295044	11.0
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148.170914	11.0
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549.273682	71.0
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1068.129272	11.0
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1251.158813	11.0
1253.626587	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214642
PEPMASS=406.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL416411 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1
INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214642
SCANS=3159
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339.117706	179.677872
341.120911	284.197693
342.126648	392.689545
347.061279	296.252716
348.058746	17142.447266
348.080994	197.313522
350.056061	3012.29834
352.086212	140.944321
355.139069	579.775635
356.144653	1312.99353
360.070923	106.284096
362.075134	2264.655029
363.082001	13799.654297
364.068115	461.928345
364.088867	23209.759766
364.112976	137.31395
370.160004	451.362488
371.10083	151.680069
373.083405	112.293846
374.08551	458.678558
374.110779	766.006958
376.089996	4199.125977
377.096924	4526.233887
377.119507	209.869019
378.138245	582.917969
380.135773	111.527969
390.106201	2709.547607
406.136871	20845.357422
406.161377	342.627899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214643
PEPMASS=571.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZVYXQMCQMAIJNE-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214643
SCANS=3160
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612.989868	11.0
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1032.19751	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214644
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=VCIBGDSRPUOBOG-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214644
SCANS=3161
96.055725	98.636536
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196.085602	210.166611
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323.13916	243.087494
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336.149506	1175.391846
367.191864	250.714951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214646
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KJXOYJXMFGXDRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214646
SCANS=3163
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92.145912	38.141079
98.059822	1475.312378
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250.143295	174.280243
264.145477	191.580902
331.187195	356.185822
349.200348	433.796631
350.198273	213.778946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214647
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016214647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214647
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214648
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016214648
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214649
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=JKVNJTYHRABHIY-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214650
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239.106583	259.282654
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254.114487	114.365707
255.12532	570.117065
270.148834	2397.075928
392.184631	252.008499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214651
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluprednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MYYIMZRZXIQBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214651
SCANS=3168
43.019394	143.820023
91.055534	66.161545
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121.064339	355.932404
145.063477	180.010818
171.081223	234.413818
210.102768	108.426109
263.144226	62.401524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214652
PEPMASS=437.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7376048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNGCOPYVPFRMSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214652
SCANS=3169
140.04718	158.605576
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176.117279	1174.263184
192.082001	84.795929
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216.084305	51.772633
218.09639	4199.838379
262.085876	3037.217529
419.185333	746.157898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214653
PEPMASS=466.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
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INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214653
SCANS=3170
44.049297	731.336304
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288.042603	1934.740967
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297.079956	68.824524
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309.143036	48.721718
315.045135	60.127213
316.073608	821.806519
318.059082	44.897766
318.073151	328.488373
318.09256	95.537094
320.068787	198.701599
325.073334	254.251175
332.06897	92.743347
334.084137	5365.512207
334.096039	112.882545
334.106506	79.20192
336.072784	38.168758
336.081757	1133.864502
343.071289	99.642265
343.083679	2112.796631
343.114075	64.157295
351.111359	196.442383
353.104919	238.487
353.152313	32.19651
360.099365	387.881531
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371.079285	258.544861
375.112091	2068.863525
388.106476	236.528503
388.148407	57.056732
389.125458	641.928101
391.120209	278.937134
403.10733	313.778687
405.100983	121.36573
434.148041	1954.3302
436.146942	475.368866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214654
PEPMASS=488.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK51656 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCNCC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
INCHI=InChI=1S/C22H28ClN3O6/c1-4-32-22(29)20-16(12-31-10-9-25-11-17(24)27)26-13(2)18(21(28)30-3)19(20)14-7-5-6-8-15(14)23/h5-8,19,25-26H,4,9-12H2,1-3H3,(H2,24,27)
INCHIAUX=FAKQIHAUXYAVJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214654
SCANS=3171
141.06633	132.704727
142.061035	28.971939
488.155792	1644.859741
488.187683	11.409038
489.23703	61.100212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214655
PEPMASS=392.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1179636 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1
INCHI=InChI=1S/C18H25N5O3S/c1-4-14-11-20-23(12-14)18(19-5-2)21-27(25,26)16-6-7-17-15(10-16)8-9-22(17)13(3)24/h6-7,10-11,14H,4-5,8-9,12H2,1-3H3,(H,19,21)
INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214655
SCANS=3172
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1179636 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1cc2c(cc1)N(C(C)=O)CC2)N1CC(CC)C=N1
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INCHIAUX=OOZDUCWFFHOFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214656
SCANS=3173
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316.070984	824.456787
414.145874	37.24474
414.153442	448.100433
414.160553	78.140228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214657
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE5-IN-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IQZQWPRZFLHJFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214657
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281.137482	55.598446
281.145477	100.098717
281.154358	116.546211
282.143311	92.825188
283.152283	74.433197
287.137268	143.210144
288.143433	160.11615
294.143341	118.434296
295.154205	171.548767
297.165466	54.971729
300.14447	162.772202
303.181305	67.148178
308.161591	435.141144
308.179871	90.362404
321.19223	1823.368042
322.188232	165.72847
325.138458	53.838036
325.17926	276.006012
334.17807	105.423325
336.192413	142.630081
346.177582	68.921463
346.186737	98.906639
353.169098	132.457932
354.17511	72.07148
354.18988	57.238605
354.204468	817.384277
355.154663	61.588852
355.21283	62.697456
362.208557	442.350342
365.171204	97.973213
367.183197	72.026543
379.184113	150.768417
380.182007	483.760712
381.201721	333.971283
382.198059	913.104858
383.196167	106.371918
390.204681	416.342651
391.186859	456.790588
395.203278	683.934387
406.195557	139.296295
407.240753	66.74453
408.214081	3514.336914
408.250061	1302.256836
409.197479	116.882263
426.228729	117.655312
436.245758	1933.577515
437.227661	77.81588
438.231964	103.799141
452.230255	98.494247
452.242279	163.40416
454.234161	58.231651
454.255829	31671.111328
454.281494	304.748901
455.235748	54.700249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214659
PEPMASS=365.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8576056 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NN1CC(C)(C)C(=O)c2c1cc(S(=O)(=O)C(F)(F)F)cc2
INCHI=InChI=1S/C14H15F3N2O4S/c1-8(20)18-19-7-13(2,3)12(21)10-5-4-9(6-11(10)19)24(22,23)14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20)
INCHIAUX=YXNXPCYFPFDZDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214659
SCANS=3176
43.275646	12.0
60.043098	77.0
80.946968	100.0
95.08535	132.0
113.247292	49.0
117.059509	67.0
129.063904	86.0
130.063248	96.0
131.035889	124.0
131.075439	121.0
144.080124	221.0
145.080505	88.0
145.088165	295.0
146.100052	59.0
160.074356	92.0
165.020172	56.0
173.085403	362.0
173.104462	90.0
174.077042	126.0
185.047089	78.0
214.110504	110.0
249.111298	95.0
254.018661	72.0
278.044983	218.0
279.060913	42.0
279.079285	33.0
286.843811	11.0
302.544922	11.0
307.047241	101.0
472.18866	11.0
547.636902	11.0
842.522095	11.0
850.784607	11.0
954.845337	11.0
1050.605713	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214660
PEPMASS=409.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDC801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1
INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)
INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214660
SCANS=3177
44.0135	182.75148
65.038437	431.759918
69.070007	181.042892
77.038246	96.71138
77.04631	41.637188
79.054054	56.653549
89.038177	415.820129
91.054245	6293.793457
91.06459	190.010269
91.748901	18.918917
92.049294	30.417028
93.033524	999.192322
95.048973	226.026062
103.054031	31.719757
104.025017	119.951897
105.068703	52.361217
107.049576	195.501907
107.059601	38.183895
109.028679	69.293602
109.053841	35.653675
109.063087	55.790329
110.036324	940.208801
117.033638	585.271362
119.049011	8111.837891
119.061401	174.523499
120.044083	21.649698
121.063942	47.250725
123.042473	33.222683
123.08255	32.954388
125.059387	1651.300293
125.073158	42.149574
129.033646	71.687294
130.028458	409.845245
130.039673	27.663731
133.030655	89.538605
134.0327	188.282516
134.038895	62.970577
136.051788	1289.94519
137.046387	469.361572
137.062561	108.070648
145.028671	241.076324
147.044067	329.885284
148.039032	152.186584
149.059433	1526.009033
151.037369	204.350998
151.042435	68.953896
151.075302	6826.492676
152.070389	7488.316406
152.077408	268.715668
152.08461	168.212692
152.092133	69.624863
153.051682	20.393305
162.030441	437.915802
162.039032	24.311073
172.038757	71.522079
174.055603	584.915161
175.050217	141.278534
177.054764	5332.317871
177.072189	40.956032
177.31691	12.218474
177.576981	12.072177
177.891647	18.089249
178.065796	38.528442
194.081146	227.860657
200.034286	122.648552
219.138489	877.356201
220.133331	8964.882812
220.143845	125.592819
220.151733	41.289024
221.084198	21.637939
262.144867	496.977875
267.088593	181.236053
282.07666	368.207397
295.084686	227.077164
324.081512	56.604416
324.090454	31.404556
351.144135	14.58258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214661
PEPMASS=397.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1807642 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(Cn3c(SCCCC(=O)O)nc4ccccc43)csc2ccc1
INCHI=InChI=1S/C21H20N2O2S2/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25)
INCHIAUX=YSOMBHFITHOMPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214661
SCANS=3178
44.980156	369.434418
77.037849	26.376957
115.054001	2411.030518
117.069382	2035.20752
127.05394	406.580566
128.06192	6546.620605
128.089325	42.298809
134.018021	34.178436
135.025116	600.062134
155.059036	91.324715
159.02562	3343.469971
159.040894	139.571976
160.975327	43.524673
161.02002	201.217819
161.028519	50.375187
161.04184	286149.21875
161.057159	10678.533203
161.409836	584.929626
161.417191	726.539551
161.474121	33.953033
161.600861	46.406067
161.720139	50.563133
161.748276	13.095769
161.869217	41.764091
161.876129	31.090786
161.887711	31.769302
161.97406	19.284399
161.991684	93.422997
161.999481	22.105196
162.01387	37.58765
162.033463	185.784714
162.119263	23.21253
162.157257	10.096766
162.206223	47.369518
162.328751	34.377338
162.46257	21.033405
162.904495	24.953192
163.037903	4574.916016
397.103394	100.262482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214662
PEPMASS=455.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=halcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
INCHI=InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3
INCHIAUX=MUQNGPZZQDCDFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214662
SCANS=3179
67.053185	150.192245
76.978188	729.51001
81.068695	66.302361
99.043365	85.572342
101.039238	1262.367676
105.069046	2087.288086
107.08564	654.812378
117.06971	136.494598
123.06073	223.159866
123.07959	1070.417236
141.072495	205.822937
143.085648	882.942078
145.10202	519.505615
147.079086	841.405518
171.079529	484.561768
179.08577	82.585335
181.101562	1036.20752
185.134689	222.172867
191.105881	58.796963
195.119003	288.984406
237.125473	394.906891
259.087524	63.190048
295.168427	465.751801
299.117554	415.604919
361.140564	298.084351
377.149933	1742.618652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214663
PEPMASS=323.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(-c2nnc(S)s2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)
INCHIAUX=MYNMGQGXYYHMEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214663
SCANS=3180
57.069645	415.703491
160.075363	75.550247
232.170197	101.323776
238.020828	108.490517
267.062378	705.37085
323.123718	1306.077759
324.120056	94.919586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214664
PEPMASS=419.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=simvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3
INCHIAUX=RYMZZMVNJRMUDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214664
SCANS=3181
52.999847	93.729622
109.102455	59.905861
142.060104	40.650726
149.023087	131.987991
293.129791	58.261902
293.137756	124.065155
419.276794	1695.426147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214665
PEPMASS=346.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KUL 7211 racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23)
INCHIAUX=KKXPBQQLKHBRDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214665
SCANS=3182
77.038933	831.278442
77.045776	37.754158
79.05439	600.458862
91.054359	703.770325
93.069664	630.376953
95.049782	154.262405
103.053566	3050.131836
105.069862	3385.536133
107.049011	268.212952
109.06488	141.999847
119.047173	74.098351
121.064323	5678.376953
131.059799	503.390106
133.064911	2969.836182
135.081207	149.639481
179.070053	5647.331543
179.089722	86.196701
328.154114	882.168335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214666
PEPMASS=308.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8989364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(Cn2cncn2)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3
INCHIAUX=AIBHLZVVPXCTKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214666
SCANS=3183
39.02367	153.441986
41.039047	120.863724
44.04995	1260.992676
67.054291	153.261505
70.039619	431.209961
70.065193	829.186035
72.080948	1544.900635
77.039421	98.281769
84.080551	1031.066284
91.054848	160.29834
94.064713	89.85083
96.081108	921.959534
110.071815	193.792877
110.09687	85.852669
127.053154	357.333344
129.069244	592.826904
130.065109	2422.646729
141.069061	485.763763
143.072632	183.018417
153.071106	404.369781
154.064697	6953.772461
155.061035	95.4291
155.084503	101.85083
155.937057	10.714549
165.071472	1056.769897
165.111008	185.891342
166.067551	106.005524
167.07309	4466.332031
167.083389	317.075531
170.09642	906.030029
179.086609	783.965088
180.081696	1999.419678
182.096359	273.741821
192.080429	1409.872192
193.088821	2393.77002
196.112091	3206.418213
197.107208	868.480713
206.097305	223.335175
208.112106	11704.998047
208.126266	75.143646
224.128891	170.423569
224.14743	32.988949
238.1409	89.141808
239.154068	3213.696289
306.172577	153.607742
308.187012	7185.816406
308.208832	110.580109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214667
PEPMASS=322.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiptor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C
INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3
INCHIAUX=MDEJTPWQNNMAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214667
SCANS=3184
41.038914	606.880981
43.018021	412.264648
43.054604	123.823456
45.033566	82.508469
51.023457	164.060974
53.038322	296.092133
55.017689	238.713684
55.054344	2797.849609
55.784161	37.87315
57.034012	270.786774
65.038101	630.162048
67.054123	7385.054199
67.060532	65.090302
67.066086	15.895161
69.06974	1026.325073
77.038376	3344.648193
79.054283	10308.625977
79.06144	53.750816
79.066048	63.95023
80.049065	129.827271
80.064461	140.988052
81.069824	8420.387695
81.080406	198.916641
82.065407	233.635605
83.04921	472.993469
83.085625	585.156616
91.054329	9383.34082
91.064194	84.114815
93.069824	8604.966797
93.081703	156.744186
95.049515	111.637306
95.05764	37.422539
95.085434	15426.612305
95.094681	209.450928
95.79364	18.215563
96.080269	48.485012
97.064507	231.844162
97.100288	372.265503
103.055305	231.687164
105.044212	119.973824
105.069626	6600.001953
105.077194	215.840851
107.046204	60.746346
107.085449	11652.001953
107.100304	111.580482
108.080826	121.523788
109.06469	242.61969
109.100914	2126.906738
113.096558	78.764236
115.054214	263.973816
117.069901	607.452087
117.077263	59.345356
119.05938	87.559067
119.085106	3711.591064
119.092468	57.11396
120.093315	111.897858
121.101265	2759.694092
123.080391	306.078491
123.116417	673.858643
125.096313	656.821777
128.061035	56.161583
129.069901	148.181076
131.085266	857.198242
133.096008	54.316864
133.100922	2036.06958
135.116501	1152.739746
136.111252	146.031052
137.096375	135.591461
143.08606	219.871017
145.100662	795.249939
147.116608	1993.484375
149.09462	86.335091
149.132584	1167.47998
157.101471	461.606445
159.116043	955.559509
161.132172	1780.342285
163.109451	93.39698
163.147644	1284.900391
165.127335	137.889069
169.10022	18.209766
171.119522	41.959446
173.131195	557.33728
175.148438	707.857178
177.165054	550.026855
181.121323	414.840881
184.12677	108.070061
187.148056	554.485413
189.165482	170.837372
191.139923	89.290825
191.180862	106.586212
199.148209	246.355606
201.166351	299.971741
203.177429	192.527191
213.166183	373.775848
217.193451	60.814003
226.169876	60.66843
227.179138	170.212051
229.194992	109.9645
241.193985	19.136709
257.224548	268.196716
269.227478	380.508545
274.251648	84.891708
286.253601	1191.051514
286.263062	138.813766
287.238129	187.631119
304.263306	6336.270996
322.275848	969.236572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214668
PEPMASS=322.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxazidione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1
INCHI=InChI=1S/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2
INCHIAUX=YYRYCTNXXHOENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214668
SCANS=3185
51.02409	109.0
62.423347	137.0
75.022598	118.0
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111.018356	91.0
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130.048523	98.0
133.026749	150.0
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152.06131	73.0
170.022247	85.0
177.064865	132.0
177.071136	155.0
178.061066	83.0
178.077576	5346.0
178.088272	172.0
178.100876	12.0
178.950775	23.0
179.095779	31.0
179.104187	12.0
179.142029	11.0
181.066422	82.0
183.609253	11.0
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191.08522	181.0
206.075592	77.0
207.071091	101.0
207.080063	18116.992188
207.72023	14.0
207.928543	13.0
208.096252	148.0
208.127884	34.0
208.481506	30.0
208.538208	26.0
208.565414	74.0
209.19191	49.0
209.68515	26.0
217.063904	658.944214
230.961105	52.0
234.964401	35.0
235.075241	4215.727539
236.304871	23.0
236.45459	27.0
236.77832	22.0
272.036591	11.0
332.827454	127.0
355.629089	96.0
547.414917	11.0
846.628479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214669
PEPMASS=329.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11616564 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cc(CN(CC)CC)c(N)c(Br)c1
INCHI=InChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-11-7-10(14(18)19-6-3)8-12(15)13(11)16/h7-8H,4-6,9,16H2,1-3H3
INCHIAUX=NSPDFNKTKFZSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214669
SCANS=3186
46.065414	1156.439697
55.018661	27.280849
65.038338	269.917236
74.064087	28.763861
74.096352	22445.455078
74.107246	194.188812
74.669991	16.539686
75.093361	79.436287
77.037796	251.39679
78.975739	21.788982
92.049652	573.45929
93.033913	79.18631
93.057419	3976.164307
93.068954	29.047583
103.04184	173.870911
104.049744	1546.165527
105.031662	65.977776
120.043488	680.926697
121.052628	2303.506836
130.029144	303.817841
133.051361	919.360718
134.027817	115.961601
148.039413	596.573486
149.047562	1098.852173
171.974213	433.37207
173.973129	105.304504
181.960037	317.975403
183.968719	76.385139
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199.970001	57.320427
211.971115	503.855988
213.969788	287.965179
227.950211	90.624451
227.965332	16359.458008
227.982529	173.410629
229.501282	30.372404
229.963638	3632.766357
255.996643	16345.441406
256.01535	115.914726
257.123199	11.230433
257.994446	4059.220703
258.005432	67.190765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214670
PEPMASS=355.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neraminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1
INCHI=InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24)
INCHIAUX=QKSHPHAGYABOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214670
SCANS=3187
41.026394	123.528847
41.038639	149.390625
42.033985	691.636597
43.043427	95.12912
43.055687	85.579369
44.049297	416.460541
55.054653	361.059998
56.049469	12229.682617
57.05732	517.410767
65.039299	211.454666
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72.08062	278.253296
74.059853	434.190613
77.039055	548.092529
79.054482	674.9021
80.04953	454.210602
82.065384	923.96283
84.080711	2811.045166
86.061188	143.009247
90.032883	153.845139
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100.057281	86.829468
100.075638	19098.259766
100.091133	41.725647
103.054352	357.851196
104.048836	129.702286
105.044022	306.95932
105.069672	3506.188232
105.079445	209.150803
106.06488	58.166286
106.070213	116.246696
107.05941	482.326141
107.085785	92.591156
108.044029	45.110085
116.061119	132.542572
117.044785	417.799835
117.057449	119.055374
118.064819	1768.174316
119.086586	243.292252
120.080223	2596.895264
121.101135	56.137775
128.048813	402.720276
131.073532	152.536316
132.080276	673.728699
133.040665	247.495407
133.073853	76.172478
133.087677	1585.776855
135.055145	1719.497192
135.061401	190.06337
145.050644	45.072918
145.076004	2069.224854
146.059067	290.959778
147.055267	1173.066772
148.111771	8151.903809
148.128372	19.942087
155.060562	170.414886
159.067947	49.109486
161.069977	586.088867
172.06398	71.86499
173.071136	3938.926514
191.080063	242.845749
208.108826	278.12854
216.111862	181.852814
234.123642	12551.709961
234.13475	315.371094
234.148254	31.773493
235.148849	63.280621
235.376266	26.608776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214671
PEPMASS=383.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eletriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2
INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3
INCHIAUX=PWVXXGRKLHYWKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214671
SCANS=3188
42.033909	1081.280884
55.055855	134.766907
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70.065163	240.300629
82.065132	2658.74585
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84.346283	464.059479
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84.715378	27.164902
84.722031	39.820374
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84.95739	85.801613
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85.079071	532.560242
85.093666	100.81134
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98.097153	517.405029
128.060501	100.223465
144.081009	1515.605225
144.09819	98.513214
154.065536	111.476517
210.128784	106.699562
353.136627	96.175507
383.178375	991.885315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214672
PEPMASS=357.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfabrom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=KWXCNODTHBHSIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214672
SCANS=3189
65.038284	1864.530273
68.049316	90.034859
80.049133	422.057953
92.04969	5517.939941
94.064819	237.0
105.930695	81.906342
106.051849	130.552292
108.04425	4046.734619
131.944107	76.86602
156.011139	1600.519775
159.974564	87.26796
199.978836	257.311615
201.997253	1917.244385
203.995926	549.281006
263.942719	1236.870117
265.941742	260.036957
291.023743	238.909668
357.001129	235.994537
358.994293	78.818138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214673
PEPMASS=395.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
INCHIAUX=VHEOUJNDDFHPGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214673
SCANS=3190
58.065372	6671.144531
58.072361	47.769688
86.059959	77.401131
86.073006	55.306694
86.081375	95.630135
86.087059	110.716591
86.096359	100408.28125
86.107468	1819.294922
86.167809	17.403505
86.253159	13.423609
86.291595	17.554935
86.304573	35.22226
86.365761	261.389557
86.371666	199.410812
86.515915	17.831247
86.661888	16.107832
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86.715752	17.542931
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86.743851	24.533175
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86.885063	19.306913
87.029892	31.127111
87.046425	40.228844
87.068932	110.892792
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87.39949	14.3745
91.043053	12.040112
322.050873	64.469131
395.138794	80.760506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214674
PEPMASS=398.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[3-(diethylamino)-2,2-dimethylpropyl] 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C21H26F3NO3/c1-5-25(6-2)13-20(3,4)14-27-19(26)18-12-11-17(28-18)15-7-9-16(10-8-15)21(22,23)24/h7-12H,5-6,13-14H2,1-4H3
INCHIAUX=YPMWMLWNPZVQGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214674
SCANS=3191
39.022938	249.611908
41.038834	301.459534
43.054886	48.521633
46.066513	79.382668
56.049934	93.43705
58.065575	1459.704102
58.07304	13.485299
67.05407	46.87434
69.069473	733.461365
70.065025	285.528412
72.080498	503.002136
74.09639	798.946777
84.081215	339.75061
86.096268	11066.392578
86.106613	25.658978
98.096001	1126.799194
112.111748	632.799316
114.129326	105.311157
127.133743	31.072536
133.044144	45.178982
142.158875	4782.299805
142.167175	11.966189
183.041199	1121.600464
239.031235	2355.220947
239.045029	89.402824
257.038086	27.375021
257.043976	283.260651
325.093597	34.037441
325.104187	504.6698
398.195282	1292.460205
398.212616	12.999269
399.190399	17.168335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214675
PEPMASS=292.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Faranoxi [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc([N+]([O-])(CCCl)CCCl)cc1
INCHI=InChI=1S/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
INCHIAUX=QSHNQORUBZSFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214675
SCANS=3192
58.961548	79.02906
62.99963	463.488434
64.995636	57.141411
74.928764	50.382706
79.054092	106.894241
91.05336	34.717495
106.06678	103.696716
107.049736	49.024204
118.066498	91.150604
121.064857	107.620201
130.063599	44.642826
132.079468	84.136513
134.059967	401.816833
149.081223	38.228424
162.09111	65.442154
164.068085	41.603512
183.0448	156.638138
184.052094	795.514893
186.047287	95.517815
195.084671	32.783653
246.04393	951.699097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214676
PEPMASS=442.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=folic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214676
SCANS=3193
65.039001	111.919952
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106.040176	1744.913452
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120.044479	8691.614258
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148.061844	301.084778
149.046906	71.044182
176.046951	40.993168
176.056534	6079.462402
176.07402	47.931118
177.052399	130.763672
295.093781	19284.779297
295.118774	52.556881
313.10321	148.088593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214677
PEPMASS=464.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=folic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214677
SCANS=3194
120.043594	284.064636
176.054916	140.134338
198.03801	549.990723
295.09433	637.812256
335.085968	642.071655
464.130463	165.880585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214679
PEPMASS=440.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-Deazaaminopterin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1
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INCHIAUX=LGFLRHWJJKLPCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214679
SCANS=3196
108.05574	119.275345
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133.051193	534.443726
148.06131	307.624725
175.072449	19436.996094
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176.191589	10.636232
265.11908	362.050964
293.114471	17325.412109
293.131683	65.633354
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310.141449	335.817383
311.124664	7261.416016
312.499237	30.549252
334.17865	192.733292
394.162476	1193.193848
396.179321	272.558167
422.158325	433.251801
440.168182	7692.307617
441.865448	15.273906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214680
PEPMASS=512.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmenoxime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
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INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214680
SCANS=3197
53.038624	605.777344
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106.051743	256.861969
107.060532	1045.435181
108.044411	209.943771
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124.022049	832.462769
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125.672737	17.231588
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140.016907	3686.824219
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141.048706	489.475708
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149.016815	302.466888
149.999725	92.228973
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152.015488	1103.307617
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157.01561	186.466629
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166.030396	205.749268
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178.044495	90.200066
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181.017029	757.148621
183.02562	89.964882
183.036392	201.821228
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186.035797	82.683395
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195.020004	68.452835
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200.037979	130.282715
205.030563	64.790138
209.01297	455.036224
211.016632	221.084869
211.028564	1394.110596
215.988464	218.253189
218.036438	202.379761
224.990524	140.207733
227.003372	180.873657
230.04985	72.996704
231.056473	301.325409
232.043625	111.473785
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236.007996	85.474319
236.018738	103.979065
241.037964	284.666138
244.065445	1140.717529
245.051559	430.540833
248.018066	138.564529
249.025986	713.673462
260.019562	176.787613
260.057404	186.082321
263.004272	188.892059
264.036682	126.946152
265.019531	199.688843
267.0383	80.159027
276.035187	166.704453
277.020386	1074.881714
277.04425	397.408386
293.040161	287.307495
319.018372	64.834038
324.059174	812.354858
347.011841	167.546219
368.048279	177.120026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214681
PEPMASS=529.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1197958-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1
INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214681
SCANS=3198
77.015465	427.295776
136.034348	140.302856
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160.076004	405.085144
168.057846	105.905594
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174.088242	138.508316
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228.034821	105.890038
297.067749	217.017197
376.13559	41.481308
385.094604	90.445023
388.136108	156.472031
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408.15625	255.687866
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418.180084	470.127716
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430.117523	445.147125
432.119568	90.251022
435.179443	171.235474
448.190063	615.452393
452.139038	1265.813599
456.13446	3003.602051
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467.135895	98.230286
469.141876	386.268524
484.166351	13952.785156
494.256744	431.975189
529.224304	5618.195312
529.253418	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214682
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5856881 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1
INCHI=InChI=1S/C20H26N2O2/c1-15(2)22-13-16(8-9-20(22)23)12-21-11-10-17(14-21)18-6-4-5-7-19(18)24-3/h4-9,13,15,17H,10-12,14H2,1-3H3
INCHIAUX=UHSRTNOSWQFEHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214682
SCANS=3199
53.004074	49.200127
53.038475	1367.191406
79.017784	120.025459
80.04937	3769.239502
81.032227	194.223587
108.044212	29987.046875
108.054558	221.548019
150.09079	3578.013428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214683
PEPMASS=346.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRISNATOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)(CO)NCc1c2ccccc2c2ccc3ccccc3c2c1
INCHI=InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3
INCHIAUX=SBRXTSOCZITGQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214683
SCANS=3200
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242.893021	21.041555
243.097046	14.576853
243.375473	25.670242
411.960602	14.750522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214684
PEPMASS=408.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropodifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1
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INCHIAUX=WYYRXLABEPJODI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214684
SCANS=3201
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214686
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162.091125	5158.67041
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332.134674	23.33444
332.140747	226.83577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214687
PEPMASS=354.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214687
SCANS=3204
108.0457	31.634359
212.069931	66.328041
354.125977	57.655788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214688
PEPMASS=389.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=449811-92-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21
INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214688
SCANS=3205
25.567293	16.638517
38.012398	16.980829
39.023586	321.3909
41.038986	492.399261
43.018219	1176.176758
43.027786	45.750919
55.054214	5924.345703
55.063015	52.927319
56.064503	68.774338
57.033417	226.033066
57.070137	1215.895874
65.03891	317.664246
67.042496	44.624607
67.054405	3480.441895
85.064667	375.380737
104.036003	147.115143
106.039001	61.38945
107.06073	85.04744
118.03952	33.86343
122.034798	77.119507
131.047699	189.366821
135.065521	132.30275
136.050842	231.46991
146.057831	129.825653
147.066574	819.62854
148.046478	106.387115
148.074112	872.460754
163.061523	3071.457764
164.060806	197.694031
164.085281	54.311283
176.069366	66.346756
187.054932	23.519045
191.055923	464.078735
192.06575	20.471653
217.080551	98.320694
247.122162	131.181473
275.114777	133.182922
290.065247	44.847885
305.084259	14186.243164
305.103058	99.503136
305.108704	19.16465
306.477173	14.035405
317.085327	509.870148
331.100311	420.036682
343.102081	164.28653
359.130341	109.75116
389.141449	2598.829102
389.168701	59.523411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214689
PEPMASS=397.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376594-67-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214689
SCANS=3206
25.650963	11.0
41.03833	139.0
49.519672	11.0
82.287521	111.0
107.047974	591.0
113.020897	158.0
119.537788	11.0
132.04422	76.0
134.093307	81.0
135.00238	119.0
135.075775	195.0
140.942413	104.0
141.013458	2041.0
246.071884	317.0
260.091431	194.0
274.098053	182.0
274.105804	687.0
327.141388	11.0
339.155212	87.0
471.027802	11.0
487.545441	11.0
739.49408	11.0
811.197205	11.0
825.322144	11.0
1226.194702	11.0
1268.472046	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214690
PEPMASS=517.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6542423 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2
INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27)
INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214690
SCANS=3207
137.023361	589.635681
171.025986	593.264893
199.020233	329.54306
270.04303	85.498444
273.021667	452.006989
326.079834	75.97509
352.061157	432.211548
382.073669	488.190491
421.015869	63.504669
446.033295	8685.592773
482.009552	1152.88855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214691
PEPMASS=522.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6542423 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2
INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27)
INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214691
SCANS=3208
447.038696	390.180389
449.035156	130.487946
485.015717	79.526871
523.006836	167.022858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214692
PEPMASS=492.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone D [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3
INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214692
SCANS=3209
38.010517	125.0
43.49894	11.0
53.038303	108.0
55.055374	163.0
57.068554	160.0
58.994774	94.0
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59.062347	129.0
67.05407	60.0
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69.074089	150.0
70.995659	98.0
71.049629	667.0
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93.069633	105.0
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103.052872	127.0
105.068359	127.0
107.083862	108.0
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111.026108	322.0
112.021477	318.0
119.084885	219.0
120.051773	112.0
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125.041451	93.0
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151.044296	88.0
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153.093414	112.0
154.068558	92.0
159.131348	113.0
163.044327	124.0
164.054626	46.0
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173.782333	71.0
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178.067932	554.611328
191.08786	71.0
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204.08284	102.0
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218.100021	170.0
219.118073	96.0
225.091644	232.0
232.115417	236.0
237.15065	55.0
244.118454	89.0
245.091187	79.0
246.134827	92.0
248.003647	11.0
248.147125	66.0
264.175232	70.0
286.159882	274.482758
286.170349	79.0
288.158478	107.0
304.170044	600.256287
304.176422	514.743713
304.190857	94.0
305.427521	55.0
306.191071	61.0
315.185272	11.0
316.209747	244.0
321.107361	13.0
334.201355	90.0
386.240631	54.0
386.254211	188.0
386.308533	87.0
388.243378	77.0
388.261963	43.0
404.262299	188.0
417.631042	11.0
443.994171	11.0
492.335938	89.0
493.141296	60.0
493.162231	124.0
493.308716	91.0
499.098877	11.0
729.669434	11.0
991.391907	11.0
1093.593872	11.0
1130.358765	11.0
1291.995605	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214693
PEPMASS=514.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone D [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3
INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214693
SCANS=3210
211.093384	98.2258
326.155884	3987.153564
426.242676	3401.088867
514.261536	1572.407104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214694
PEPMASS=400.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-715 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1
INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214694
SCANS=3211
21.692308	61.84478
44.979816	197.514328
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50.01572	563.910095
51.022957	2396.739258
53.039402	120.051155
56.050438	88.380241
73.010422	107.058281
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367.114319	67.857925
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400.148132	34529.847656
400.17218	132.106277
401.121826	62.66468
401.177582	107.580727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214695
PEPMASS=440.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-Deazaaminopterin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1
INCHI=InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
INCHIAUX=LGFLRHWJJKLPCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214695
SCANS=3212
121.05072	131.72084
133.05188	608.497681
150.07399	95.673386
175.072632	19447.595703
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310.145142	168.463959
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394.161743	1436.628296
396.176575	454.540894
422.157501	702.00116
440.167725	7380.225098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214696
PEPMASS=346.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KUL 7211 racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23)
INCHIAUX=KKXPBQQLKHBRDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214696
SCANS=3213
50.301769	11.0
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117.184052	11.0
126.036453	11.0
126.983315	11.0
183.443939	11.0
225.568344	11.0
232.978439	11.0
248.821396	11.0
265.502716	11.0
334.817352	11.0
385.924194	11.0
396.198242	11.0
398.916443	11.0
400.851105	11.0
450.926025	11.0
462.026184	11.0
509.164825	11.0
528.814392	11.0
573.268799	11.0
896.00415	11.0
901.881104	11.0
975.963074	11.0
1039.779907	11.0
1157.477417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214697
PEPMASS=322.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxazidione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1
INCHI=InChI=1S/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2
INCHIAUX=YYRYCTNXXHOENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214697
SCANS=3214
55.020222	48.956078
77.03994	584.13678
103.054291	258.837769
105.034607	1341.22583
105.049667	33.545773
115.053551	192.211105
129.033615	478.052765
131.04866	151.661423
153.070435	126.068451
164.060455	65.79512
176.065842	58.65752
177.06929	315.391907
178.077927	10767.993164
178.09523	97.245193
179.103973	142.661713
179.115784	29.978006
189.069351	1364.895874
189.07811	63.966122
193.061752	95.974007
206.07225	164.567123
207.065292	103.580902
207.080505	42423.589844
207.095612	405.40329
207.100784	22.380838
207.278397	17.429558
207.499176	36.057331
207.508469	28.24939
208.376526	22.444927
209.084564	44.861282
217.064667	1470.479614
234.067001	108.403893
234.930817	14.669076
235.003204	34.939342
235.075607	9560.433594
235.09169	87.901321
235.107803	58.619411
236.088379	36.16058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214698
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11616564 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cc(CN(CC)CC)c(N)c(Br)c1
INCHI=InChI=1S/C14H21BrN2O2/c1-4-17(5-2)9-11-7-10(14(18)19-6-3)8-12(15)13(11)16/h7-8H,4-6,9,16H2,1-3H3
INCHIAUX=NSPDFNKTKFZSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214698
SCANS=3215
46.06908	415.389526
65.040428	83.082497
74.097992	13511.52832
74.105598	217.735779
74.201759	13.078439
77.038994	113.602745
78.047508	203.7668
92.049973	557.411377
93.057693	1688.966553
95.03791	83.15345
102.033577	39.345558
103.042519	327.22464
104.050163	904.865601
105.034912	70.457237
105.043564	29.361681
105.057503	1021.141235
120.044785	580.636902
120.256317	19.754654
121.052284	1005.0177
130.029297	112.347343
131.036163	241.148132
133.051575	344.193085
134.024048	136.168884
148.040466	317.939636
149.045151	422.99704
171.976059	246.717285
181.961304	155.580017
182.945007	64.586952
199.971207	109.5382
211.970596	467.453094
227.965317	9501.539062
227.993896	100.868347
229.96286	1424.05603
229.974777	51.073471
255.996429	9903.134766
257.993652	2097.336426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214699
PEPMASS=355.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neraminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1
INCHI=InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24)
INCHIAUX=QKSHPHAGYABOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214699
SCANS=3216
39.027302	137.815811
41.030369	75.674446
42.038094	347.197266
43.057995	156.334564
44.05299	625.103088
44.085098	13.115512
53.041267	117.197227
54.035389	112.946068
55.057011	425.682831
56.052105	10232.255859
57.035015	75.549919
57.059608	718.396179
65.040016	151.561188
67.043526	123.885277
68.051834	232.156647
70.066818	551.579163
72.046806	103.846756
72.082771	200.819824
74.062477	254.398834
77.039902	353.126678
79.019974	46.967289
79.055107	757.972778
80.051048	135.119568
82.066536	1015.438721
84.081688	2462.32373
85.053162	83.808067
86.061951	242.837357
90.034103	87.709595
91.055222	790.723816
92.05056	747.896851
93.07029	114.228615
100.060905	39.142921
100.076187	15910.704102
100.087036	186.037491
100.154083	17.531393
101.074928	91.748901
103.054672	396.980316
105.045815	344.552551
105.070175	2375.337158
106.0672	112.456573
107.049042	13.594857
107.060394	392.298004
107.067772	77.861359
107.08712	103.19104
108.045151	177.247314
115.054665	216.818253
116.050201	61.211494
117.045578	500.545105
118.065704	1754.315796
119.060425	1378.855347
119.067291	13.289423
119.086235	173.204575
120.081062	2370.395508
128.048264	475.415497
131.060837	121.717278
131.071701	127.961205
131.084106	244.584366
132.081512	626.925598
133.040268	300.67511
133.076736	137.701645
133.089233	1546.220459
135.055359	1535.98645
144.068832	55.101364
145.076172	2004.142212
145.08577	156.905624
146.060287	59.032974
146.099121	39.330811
147.05513	1291.000244
148.112305	6763.128418
148.120819	109.53611
149.071182	106.516418
155.060776	65.741783
156.069305	28.186411
161.071426	282.421082
171.05455	73.726341
173.071091	3833.223877
173.084656	37.136627
173.091141	52.770329
177.141739	39.181324
190.099747	116.593224
191.078629	119.0159
234.123672	10244.095703
234.138138	30.57329
234.147095	29.354485
234.250854	44.996555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214700
PEPMASS=383.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eletriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2
INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3
INCHIAUX=PWVXXGRKLHYWKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214700
SCANS=3217
41.042439	59.412815
42.03812	900.539856
42.042973	105.383247
43.020718	24.282927
56.517033	45.857605
67.056152	91.671654
82.066505	2112.782227
83.794739	41.848312
83.902733	27.691442
84.049721	41.80743
84.067932	44.230976
84.082222	123744.789062
84.092896	2653.639404
84.268211	52.590195
84.341759	16.296949
84.347847	304.233002
84.353584	240.20784
84.509521	41.579151
84.643982	22.427994
84.654465	18.938219
84.697487	28.103085
84.727859	17.972017
84.756096	30.422384
84.78405	16.561878
84.85836	34.178944
84.90921	21.056923
84.916786	12.060731
85.049477	12.195
85.078392	299.56424
85.22805	39.387009
85.291595	16.092228
85.36602	26.341921
85.374611	10.351418
85.431732	19.855106
85.841362	13.920135
86.310425	10.758295
98.097008	509.134308
117.058273	36.748192
117.070709	173.557724
128.062805	83.813545
144.081055	1448.792358
156.07991	199.769104
168.0746	26.423193
169.090408	62.060108
170.092407	54.530788
182.09787	102.063057
210.128265	117.115211
298.092346	86.321152
383.178741	669.333069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214701
PEPMASS=357.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfabrom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=KWXCNODTHBHSIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214701
SCANS=3218
39.027599	134.0
43.022484	127.0
52.973808	11.0
65.040466	1199.0
65.047211	111.0
80.046364	152.0
80.05085	333.0
80.063225	90.0
92.050194	2810.8125
93.472733	15.0
94.065857	183.0
108.044983	2636.699463
108.529602	52.0
122.067467	134.0
123.04287	11.0
156.011322	484.306946
156.016418	146.693054
167.389282	11.0
172.966583	118.0
172.971283	151.0
173.013611	115.0
174.963058	70.0
174.969284	122.0
184.972336	75.0
188.766037	11.0
200.990051	90.0
201.997391	856.183716
202.006241	184.816269
202.987823	53.0
203.995193	191.112244
208.541183	11.0
226.97406	55.0
245.906586	11.0
263.9422	166.411758
263.948212	78.0
270.831787	11.0
291.022034	165.0
291.031891	151.0
293.021545	71.0
356.996735	295.0
357.020874	31.0
358.99411	99.0
372.152557	11.0
419.425446	11.0
436.856445	11.0
551.414673	11.0
750.13623	11.0
1151.30835	11.0
1274.366089	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214702
PEPMASS=395.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
INCHIAUX=VHEOUJNDDFHPGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214702
SCANS=3219
25.79924	11.0
25.943787	110.0
58.06781	1785.0
58.072636	293.0
62.523743	89.0
75.299362	165.0
82.323174	140.0
82.709793	86.0
83.571869	91.0
86.043564	85.0
86.066872	61.0
86.097466	29941.636719
86.109367	313.282288
86.367279	11.0
86.489929	11.0
86.690521	50.0
86.70623	30.0
86.864243	12.0
86.878883	57.0
86.900841	28.0
86.956482	28.0
87.060493	69.0
87.166039	15.0
87.271645	34.0
87.769722	20.0
87.877167	11.0
88.111412	40.0
93.066238	15.0
121.101128	81.0
182.347931	20.0
191.216644	11.0
280.035309	60.0
299.411682	11.0
393.274384	63.0
405.569122	11.0
493.481293	11.0
498.349915	11.0
748.932251	11.0
766.293396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214703
PEPMASS=372.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Incyclinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC2CC1=O
INCHI=InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)
INCHIAUX=NBRQRXRBIHVLGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214703
SCANS=3220
23.834894	141.0
43.021454	224.0
80.949585	109.0
94.657799	11.0
104.330086	11.0
133.104645	137.0
163.002838	93.0
175.039932	114.0
216.862534	39.0
253.053406	69.0
281.082336	115.0
283.084473	11.0
309.075348	177.0
310.072357	138.664551
313.143097	152.0
327.088654	71.0
337.071381	176.0
342.203247	11.0
424.561829	11.0
434.325867	11.0
503.707581	11.0
617.642151	11.0
625.567688	11.0
739.728149	11.0
813.968628	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214704
PEPMASS=398.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[3-(diethylamino)-2,2-dimethylpropyl] 5-[4-(trifluoromethyl)phenyl]furan-2-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C21H26F3NO3/c1-5-25(6-2)13-20(3,4)14-27-19(26)18-12-11-17(28-18)15-7-9-16(10-8-15)21(22,23)24/h7-12H,5-6,13-14H2,1-4H3
INCHIAUX=YPMWMLWNPZVQGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214704
SCANS=3221
37.013412	24.802021
39.026772	138.195526
41.042709	135.687927
42.037773	26.423965
42.203304	12.876809
43.05751	27.506067
44.054028	68.44046
46.068859	51.315701
56.051956	62.762669
58.067394	1023.745911
67.056152	65.420258
69.07151	672.972717
70.067017	261.660889
72.082176	550.879761
74.097862	703.532898
84.081535	100.527435
86.097313	10045.746094
86.10675	214.023666
86.163757	13.858614
89.912567	22.505199
98.097069	1114.412598
98.106583	25.944756
100.111267	27.73711
101.117882	32.564072
112.112526	355.914764
113.119965	425.776489
127.134857	37.616558
140.16217	22.358704
142.095688	10.372398
142.159073	4113.025391
142.167664	30.870522
183.041458	933.743896
239.031601	1689.40918
239.043564	34.659386
240.039368	32.951519
240.692642	11.651554
257.041901	355.920898
257.050598	55.576004
325.104187	356.006104
326.109406	20.759617
398.181	54.282101
398.194885	919.779785
399.193085	84.384636
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214705
PEPMASS=400.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-715 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1
INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016214705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214705
SCANS=3222
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400.171661	162.853821
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401.696289	69.948532
402.063446	50.664314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214706
PEPMASS=464.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=folic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214706
SCANS=3223
120.044029	476.503693
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214707
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=folic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
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INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214707
SCANS=3224
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176.056473	7016.791016
227.087921	57.215561
295.093536	22877.445312
295.112305	107.509659
313.104187	133.477676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214708
PEPMASS=512.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmenoxime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
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INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214708
SCANS=3225
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324.058105	973.214722
368.050385	299.193604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214709
PEPMASS=534.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214709
SCANS=3226
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214710
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1197958-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214710
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214711
PEPMASS=322.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiptor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C
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INCHIAUX=MDEJTPWQNNMAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214711
SCANS=3228
37.012993	82.225945
39.027565	386.847595
41.042965	901.460144
43.02174	1085.96582
51.026798	112.249039
53.041302	492.897522
55.020905	383.79837
55.056953	3706.489258
57.037472	98.734749
57.072411	208.788513
65.041	363.593109
67.056129	7734.525879
67.062576	58.32262
69.071251	1601.029053
77.040024	3950.194336
79.055367	10677.15332
79.731712	28.289656
80.062828	300.455475
81.070923	8340.228516
81.080833	87.138428
81.083725	17.595413
83.050629	600.087585
83.086342	247.624832
91.054886	8114.705566
91.066338	317.501221
93.070442	9147.211914
93.081535	197.585098
95.050529	394.226593
95.086105	15903.230469
95.098282	108.5793
96.083832	21.239882
97.064667	483.096527
103.054298	252.317444
105.04406	139.393723
105.070122	6492.256348
105.079376	73.312141
107.086113	11375.674805
107.093468	221.196152
107.104393	127.047203
109.101746	2570.770996
111.080948	215.421555
117.069794	740.036377
119.06176	196.676132
119.086311	3884.168213
121.101097	2340.176758
123.07946	72.719269
123.11657	554.973145
125.096077	724.093872
128.058289	14.376503
129.069565	351.887756
131.085739	664.625488
133.101074	2321.150146
135.116516	1093.312256
137.098511	62.388737
137.133087	204.791733
139.11055	102.097809
142.078033	175.741501
143.08493	267.854187
145.101242	982.69873
147.116364	2050.491943
149.132156	1299.994141
157.100662	280.728699
159.118286	724.729614
161.132446	1809.445435
163.111145	32.690639
163.148392	1008.624573
171.117142	422.995789
173.132858	762.653381
175.14801	875.163574
177.163132	150.856232
181.122574	236.24176
185.132889	263.953796
187.148102	397.708588
189.162613	113.613777
191.178711	130.435013
195.137741	332.829468
197.130768	71.604469
199.148392	91.246574
201.167389	43.469242
213.161331	551.780884
213.172531	53.938782
215.176865	92.557487
231.181549	69.556885
255.211655	18.947706
257.225983	190.48172
269.224884	320.400421
286.244843	138.512238
286.252167	851.979431
286.261444	160.973282
287.239258	59.544865
304.26297	5643.272949
322.273468	519.608276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214712
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5856881 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1
INCHI=InChI=1S/C20H26N2O2/c1-15(2)22-13-16(8-9-20(22)23)12-21-11-10-17(14-21)18-6-4-5-7-19(18)24-3/h4-9,13,15,17H,10-12,14H2,1-3H3
INCHIAUX=UHSRTNOSWQFEHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214712
SCANS=3229
53.041271	1869.037109
80.050697	4878.383789
80.059868	95.802368
108.035179	125.116516
108.044556	31832.951172
108.055962	262.939087
108.346428	32.538353
108.352966	16.091448
108.524406	22.989672
108.604523	25.735987
108.620247	31.619473
108.766975	49.253685
150.091858	4731.103516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214713
PEPMASS=408.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropodifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1
INCHI=InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3
INCHIAUX=WYYRXLABEPJODI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214713
SCANS=3230
24.318682	11.0
36.806786	93.0
41.043446	105.0
56.051956	61.0
67.056282	1064.0
67.070297	62.0
68.051994	289.0
69.455116	11.0
70.067688	125.0
70.195267	14.0
77.039848	790.0
79.240456	13.0
81.069733	24.0
83.068687	100.0
83.074409	349.0
91.05468	501.0
91.501701	23.0
93.070724	1526.126099
95.087502	289.0
96.07341	112.0
97.084366	60.0
97.089012	121.0
98.096886	376.0
103.052261	101.0
105.07019	176.0
108.080116	126.0
119.049217	337.0
119.823807	17.0
122.096962	109.0
124.085129	74.0
124.111664	3032.0
126.091118	73.0
140.106552	505.0
153.833405	11.0
197.095322	457.0
209.967972	11.0
239.141357	66.0
259.152466	151.0
259.161041	43.0
294.712372	11.0
344.799774	11.0
408.218567	1526.0
408.312866	57.0
659.855408	11.0
733.538574	11.0
1201.470947	11.0
1274.455811	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214715
PEPMASS=332.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214715
SCANS=3232
28.067236	11.0
31.254013	11.0
43.057911	220.0
43.065754	47.0
58.99852	44.0
65.040878	85.0
65.274132	11.0
67.057434	62.0
84.082336	130.0
91.053055	81.0
94.06517	202.0
94.073471	85.0
99.081505	80.0
100.021713	91.0
101.018517	534.856262
102.013786	86.0
103.053856	68.0
119.080544	106.0
120.080429	4719.0
120.093872	118.0
121.06321	265.0
121.156441	21.0
121.239433	62.0
127.034149	201.0
143.063507	1925.0
145.057999	84.0
147.777527	15.0
162.081741	51.0
162.089752	78.0
319.006836	11.0
340.497009	11.0
594.092041	11.0
609.332825	11.0
756.360718	11.0
794.12384	11.0
938.79718	11.0
1076.152954	11.0
1116.486816	12.0
1205.961182	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214716
PEPMASS=389.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=449811-92-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21
INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214716
SCANS=3233
37.012302	32.324596
39.027138	247.505157
39.031666	24.896515
41.042686	194.512634
43.021729	673.999817
53.041996	119.998283
55.056911	3266.848877
55.062576	25.516207
57.03611	241.841248
57.072262	659.122681
65.039566	92.889236
67.056076	1774.390259
67.063126	69.295349
67.067627	14.44461
85.065506	175.422882
85.102135	12.208103
103.029945	21.120501
104.03788	96.266052
120.05584	40.563362
129.015259	22.805712
131.048523	96.462234
135.066071	54.049541
136.050323	67.947487
141.014709	81.548126
147.066452	566.43396
147.074524	12.33865
148.071182	15.418785
148.080231	30.614759
149.045197	28.249189
149.070999	10.166532
158.059402	22.120066
163.061279	1413.982666
163.078156	40.766438
163.083664	43.888336
164.050766	12.719237
164.058441	22.462276
174.088684	34.016762
175.061539	38.689697
175.087723	30.434521
176.069153	40.985977
191.056274	221.788483
201.076889	52.662113
247.121887	28.190054
275.113831	72.484558
277.090668	37.966534
288.057037	29.899239
304.081421	22.0868
304.838806	10.878992
305.08432	8265.681641
305.100128	61.657253
305.10672	17.944752
305.114624	21.458963
305.128479	13.70083
306.081268	24.458927
306.108734	28.929222
317.084229	320.276825
317.097595	25.134613
331.100403	265.587738
332.09967	30.884819
343.08902	30.037956
343.098694	112.70047
343.107056	38.400043
356.108704	23.366129
359.130219	104.943321
361.105896	15.678249
371.132202	20.031199
389.142365	1541.580688
390.141479	152.760529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214717
PEPMASS=397.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376594-67-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214717
SCANS=3234
38.021038	81.88868
39.026745	201.004166
41.042866	254.766174
43.021767	74.995262
43.057732	263.459778
58.067966	159.221756
77.039818	149.592072
79.05603	99.97274
91.055206	249.478577
93.070274	78.51857
95.050629	106.98378
103.05545	96.38092
106.064957	88.954124
107.049492	9735.138672
107.062317	95.397491
107.086418	12.395427
113.019661	1634.729248
113.026108	41.912144
115.055161	219.688049
117.058899	52.280483
118.065582	313.820953
120.079155	66.537399
121.064743	572.504089
131.030502	311.087982
132.044388	155.054291
132.080399	178.294052
133.089966	187.760025
135.080505	4200.702148
136.088654	91.351982
137.096542	11.650533
140.030579	449.32666
141.002075	59.849022
141.014526	26539.6875
141.026871	1023.986084
141.714905	13.954413
141.803421	14.888065
141.856827	15.735271
141.97905	14.00302
142.024063	42.386021
142.063873	39.591839
142.102341	17.213238
246.072067	3533.297363
256.094696	277.362305
260.087555	831.676758
274.089081	52.211086
274.103699	13100.101562
274.122864	48.740288
275.045715	15.699156
275.124146	118.753639
276.10498	125.569923
281.68927	12.149014
316.144745	41.289215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214718
PEPMASS=517.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6542423 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2
INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27)
INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214718
SCANS=3235
34.412994	20.0
59.062469	65.0
77.033188	11.0
90.397835	11.0
95.050903	120.0
95.086128	105.0
97.06546	333.0
115.07354	134.0
123.044609	59.0
131.127899	38.0
135.081558	124.0
137.023407	105.0
153.130981	92.0
171.025787	77.0
177.128204	122.0
184.526169	11.0
199.019867	81.0
208.090088	47.0
254.106354	116.0
274.022919	79.0
309.440979	11.0
345.044769	75.0
352.064453	69.0
382.073975	154.0
382.095459	11.0
391.280426	62.0
426.006378	75.0
440.234283	89.0
445.957062	65.0
446.037598	1711.105469
447.646881	37.0
448.321686	26.0
458.27301	56.0
482.00531	158.0
482.019226	178.0
484.009247	87.0
517.302185	68.0
518.274292	100.0
660.28717	70.0
949.201355	11.0
1126.375244	11.0
1137.21814	11.0
1216.631958	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214719
PEPMASS=522.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6542423 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=C(c2cc3c(cc2)OCO3)c2ccccc2S(=O)(=O)N1c1cc2c(cc1Cl)OCO2
INCHI=InChI=1S/C23H14ClNO8S/c24-14-8-18-19(33-11-32-18)9-15(14)25-22(23(26)27)21(12-5-6-16-17(7-12)31-10-30-16)13-3-1-2-4-20(13)34(25,28)29/h1-9H,10-11H2,(H,26,27)
INCHIAUX=GARQTRGDYMHQJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214719
SCANS=3236
97.064255	63.408768
251.127136	48.107708
448.043884	68.601448
522.013306	117.600197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214720
PEPMASS=492.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone D [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3
INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214720
SCANS=3237
37.584415	59.0
38.078926	106.0
39.027599	77.0
43.057606	169.0
44.982819	81.0
57.034821	214.0
58.997314	100.0
59.051609	151.0
67.058723	93.0
69.072151	128.0
70.994904	137.0
71.014069	165.0
71.051445	364.0
76.394928	11.0
79.057419	81.0
83.923996	53.0
84.302818	26.0
97.065796	87.0
109.101372	95.0
111.022552	26.0
111.028847	326.0
111.647308	11.0
112.021828	457.0
113.058578	194.0
114.021278	125.0
115.582901	95.0
120.081825	67.0
125.096657	84.0
126.037643	313.0
138.038284	62.0
143.086121	106.0
143.099274	12.0
146.094559	75.0
150.15448	11.0
151.044952	107.0
164.051239	87.0
166.002274	51.0
178.067993	255.0
178.086853	77.0
180.062607	100.0
192.083008	150.0
218.1017	104.0
225.087402	91.0
232.113815	51.0
286.163422	241.0
304.173859	130.0
314.233551	11.0
316.209625	181.0
328.467743	11.0
353.250122	11.0
355.245483	94.0
357.721588	25.0
386.250397	187.0
474.266357	76.0
493.28244	78.0
607.48877	11.0
730.920593	11.0
760.218628	11.0
778.673279	11.0
822.234558	11.0
930.174011	11.0
992.519348	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214721
PEPMASS=514.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone D [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3
INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214721
SCANS=3238
211.094406	143.509583
326.154785	1078.271362
426.244263	1031.075195
427.234314	117.846901
514.259216	412.505859
515.30365	60.002735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214722
PEPMASS=440.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-Deazaaminopterin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(N)n1
INCHI=InChI=1S/C20H21N7O5/c21-16-15-17(27-20(22)26-16)23-9-12(24-15)6-3-10-1-4-11(5-2-10)18(30)25-13(19(31)32)7-8-14(28)29/h1-2,4-5,9,13H,3,6-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,21,22,23,26,27)
INCHIAUX=LGFLRHWJJKLPCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214722
SCANS=3239
43.017647	72.03022
84.044243	91.942924
106.039253	159.615921
118.043434	248.533813
121.050865	78.514442
133.051147	762.635376
140.050934	49.051441
148.0616	58.547413
149.069153	82.24659
159.054062	57.354965
162.063889	67.878036
175.01561	22.672188
175.032486	45.2314
175.072906	20910.585938
175.083313	25.423561
175.719772	36.428932
176.065399	142.569962
176.092178	39.059574
176.098328	13.756023
176.858841	15.924078
265.118286	211.590179
276.088898	46.984383
292.134705	124.663567
292.920959	33.408604
293.102142	82.907387
293.114624	18078.910156
294.10614	386.276886
310.140015	195.967453
311.125488	6605.138184
334.178986	131.333252
360.153137	32.36063
376.153107	67.771042
378.165771	78.535927
394.161682	1119.054321
396.1745	410.09198
422.155853	523.092224
440.166565	5446.555664
440.211639	50.842594
441.207916	95.032059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214723
PEPMASS=346.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KUL 7211 racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(OCC(=O)O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H23NO5/c1-13(19(24)15-4-6-16(21)7-5-15)20-11-10-14-2-8-17(9-3-14)25-12-18(22)23/h2-9,13,19-21,24H,10-12H2,1H3,(H,22,23)
INCHIAUX=KKXPBQQLKHBRDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214723
SCANS=3240
77.03817	1093.914185
79.053337	668.615723
91.053406	716.827576
93.069626	821.116089
95.0504	150.078476
103.053696	3071.404541
103.060867	207.2444
105.044182	93.237099
105.069458	4188.59375
107.049622	408.71347
109.065971	208.713287
120.05822	316.432709
121.064644	6806.383301
121.125046	12.93778
131.060562	450.694214
133.064575	2426.34668
151.075912	57.983738
179.070099	4534.304199
179.088257	61.875561
328.007935	41.336319
328.152496	867.484741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214724
PEPMASS=322.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxazidione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)C1(CN1CCOCC1)c1ccccc1
INCHI=InChI=1S/C20H19NO3/c22-18-16-8-4-5-9-17(16)19(23)20(18,15-6-2-1-3-7-15)14-21-10-12-24-13-11-21/h1-9H,10-14H2
INCHIAUX=YYRYCTNXXHOENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214724
SCANS=3241
48.287445	28.202129
77.038124	789.246155
101.040001	173.101212
103.053383	302.473083
105.033043	1348.294434
115.054787	130.970596
129.033157	810.271362
131.048477	209.498856
133.028183	110.092865
153.068848	114.888145
157.029541	78.39444
165.069794	103.568413
176.061584	135.408417
177.070038	906.188721
178.077728	12037.008789
178.093094	133.611374
178.104797	37.845016
179.093994	111.273254
179.101761	78.693291
181.063034	80.759361
181.069366	21.521263
189.07048	1744.33252
189.08519	55.781635
194.221329	19.467913
206.072876	313.157349
207.036972	44.845303
207.044342	49.641685
207.052979	18.499268
207.066422	66.54055
207.080704	46716.277344
207.098007	375.119812
207.499359	28.968161
207.508408	46.989063
207.708618	11.010222
207.786514	23.977882
208.054611	20.020269
208.703583	10.189947
208.931473	48.463566
209.006561	13.259126
209.056519	22.39566
209.08519	48.554249
217.064728	1832.306641
217.087112	40.138695
234.070496	56.653442
235.0755	9309.584961
235.093109	55.392681
235.269989	35.766857
235.677139	38.312214
236.088364	37.895447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214725
PEPMASS=355.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neraminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCNCC(O)COc2c3cn[nH]c3ccc2)c(C)ccc1
INCHI=InChI=1S/C20H26N4O2/c1-14-5-3-6-15(2)20(14)22-10-9-21-11-16(25)13-26-19-8-4-7-18-17(19)12-23-24-18/h3-8,12,16,21-22,25H,9-11,13H2,1-2H3,(H,23,24)
INCHIAUX=QKSHPHAGYABOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214725
SCANS=3242
42.033371	591.823669
43.018734	72.224197
43.054157	134.174133
44.04911	503.523102
45.033958	131.745651
54.033813	131.479736
55.05407	455.020386
56.049171	11115.095703
56.550591	25.091017
57.032589	147.906128
57.046761	18.687
57.057339	772.16217
65.038933	56.662907
68.049332	32.467487
70.03022	50.079014
70.064812	870.44281
71.049271	85.80574
72.080276	256.497009
74.059212	354.03064
77.038048	305.295898
79.054054	1185.578613
80.049347	182.518341
82.065041	856.049683
82.082207	48.985443
84.080544	2300.018311
86.060135	370.17984
91.053711	862.647827
92.04911	547.247986
93.070747	145.823608
94.065712	68.892754
100.075714	16655.789062
100.084351	103.538597
100.091026	128.778809
101.520897	22.13126
103.05397	299.920532
103.057617	60.979912
105.044662	325.406219
105.059105	71.065002
105.069763	2307.967285
105.077827	52.250031
106.065376	101.714035
106.293205	32.689983
107.060272	370.897614
107.084229	182.177094
108.043175	164.514572
116.061203	118.133034
117.04438	532.495422
117.056541	237.631683
118.065018	1413.623169
119.04895	156.10498
119.060036	1363.995361
120.080963	2024.404419
121.100883	111.326286
128.049057	300.783752
131.062271	54.440052
131.072281	83.587044
131.08551	155.374176
132.081375	526.262695
133.039627	146.936111
133.080246	114.298027
133.088959	1441.440918
133.104782	70.340263
135.054718	1464.60791
145.05043	216.10939
145.07634	1505.016846
145.088303	89.300171
145.105331	27.998512
146.060806	434.158875
146.096176	161.927826
147.05484	1032.190552
148.112259	7363.187988
148.130997	71.791039
148.831223	17.351419
155.060074	179.321609
161.070328	421.181152
173.071365	3945.857666
174.083496	44.062572
177.065125	50.257294
191.081818	383.234039
208.105896	94.494408
230.639923	37.405373
234.123596	10434.415039
234.143814	89.039856
235.002594	35.42757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214726
PEPMASS=383.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eletriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1Cc1c[nH]c2c1cc(CCS(=O)(=O)c1ccccc1)cc2
INCHI=InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3
INCHIAUX=PWVXXGRKLHYWKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214726
SCANS=3243
42.033504	1236.667725
44.049435	81.749275
48.344082	70.027672
55.054058	80.467499
67.042023	113.519775
81.797882	30.317032
82.065056	2742.349365
82.074265	62.216637
84.013145	63.409554
84.019203	60.028229
84.027565	21.309093
84.059631	107.965889
84.067139	200.038696
84.080833	123414.320312
84.091408	2815.282227
84.097618	28.668461
84.20826	22.882078
84.340546	43.782146
84.346336	334.140381
84.352089	266.370514
84.498047	18.975719
84.525093	21.411367
84.55127	19.986788
84.634842	13.994902
84.644592	16.035604
84.689972	11.441499
84.717796	22.342205
84.728752	18.986294
84.758575	25.959019
84.765976	16.191927
84.835503	29.342665
84.865036	31.569923
84.928047	18.537861
84.954926	18.842369
84.991707	23.0543
85.029419	20.352943
85.062668	28.544182
85.077721	250.217758
85.100098	39.844799
85.183266	17.444094
85.208481	10.726225
85.465256	10.554518
98.096306	541.710571
115.053993	63.444458
117.069382	175.164352
143.995361	19.94508
144.08107	1543.498169
144.0923	22.703501
156.080917	148.989502
169.088608	176.133575
182.09584	87.27623
210.127472	161.183472
211.133118	77.914948
286.088654	31.273087
298.089294	104.082726
352.143677	67.606514
383.177948	369.347992
384.173492	132.918411
384.178711	131.4328
384.185364	46.950901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214727
PEPMASS=357.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfabrom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)c(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=KWXCNODTHBHSIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214727
SCANS=3244
42.033985	32.048092
65.038071	2116.041992
77.037476	97.780418
80.049232	382.145416
92.04921	7021.667969
92.058075	389.123993
94.063492	21.24778
95.060799	215.746765
106.052742	65.012177
108.044159	5700.782227
123.07869	340.630646
145.958115	120.776642
156.011276	1695.603394
172.971115	234.718109
184.970871	49.125252
199.982025	105.796326
201.997574	1676.836914
203.995163	372.488007
205.215134	29.744169
263.942993	881.462952
291.022247	501.045044
293.02356	179.72467
356.999176	224.587875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214728
PEPMASS=395.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC(=O)N1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
INCHIAUX=VHEOUJNDDFHPGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214728
SCANS=3245
25.608982	29.767597
58.064713	6337.828613
58.072639	113.114235
85.990746	48.001385
86.036591	19.521999
86.050201	19.008957
86.066566	101.643715
86.070145	28.014713
86.081108	211.594116
86.096329	99939.429688
86.107605	1419.779541
86.150261	25.41613
86.365982	258.493286
86.371841	192.225281
86.481499	15.200481
86.540642	30.771738
86.558205	21.670771
86.575043	18.76474
86.627594	22.665821
86.641411	21.934784
86.659531	27.848587
86.71048	16.117872
86.726883	22.606752
86.735359	18.091576
86.752647	38.497066
86.768272	51.455074
86.77533	24.122309
86.780678	13.826885
86.913757	11.830593
86.982803	16.095276
87.054123	24.100164
87.072899	19.794474
87.093346	213.441986
87.164848	23.719624
87.306076	13.543528
87.957565	13.695945
88.031731	23.226593
88.201004	12.078558
88.260513	14.972407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214729
PEPMASS=372.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Incyclinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)CC3CC2CC1=O
INCHI=InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)
INCHIAUX=NBRQRXRBIHVLGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214729
SCANS=3246
24.250841	11.0
83.104652	11.0
85.025627	115.0
90.48349	12.0
91.052094	104.0
105.067154	39.0
135.118011	71.0
187.039581	80.0
189.12677	24.0
240.075043	86.0
281.077667	170.0
291.088959	89.0
309.075806	586.311951
310.796082	11.0
381.830963	20.0
390.907104	11.0
444.762939	11.0
473.417358	11.0
782.080688	12.0
846.552551	11.0
1007.693481	11.0
1018.571472	11.0
1028.943481	11.0
1031.141235	11.0
1166.758057	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214730
PEPMASS=292.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Faranoxi [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc([N+]([O-])(CCCl)CCCl)cc1
INCHI=InChI=1S/C12H15Cl2NO3/c13-5-7-15(18,8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
INCHIAUX=QSHNQORUBZSFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214730
SCANS=3247
43.017845	41.739048
62.998707	131.645905
74.931572	11.308953
78.043159	59.01302
79.054588	38.590179
95.048546	27.284
103.054848	31.82435
106.063652	138.240509
106.069969	40.221062
118.066093	93.96183
119.031525	14.257184
120.044289	99.638512
121.065292	61.796864
123.079239	45.794147
132.081711	36.084538
134.059601	422.310883
145.103104	23.379089
148.074249	179.883896
149.097641	39.218979
162.090652	95.840317
164.071106	87.986923
168.057465	40.540806
183.044861	177.061615
184.052353	504.31073
197.060959	36.994946
246.045532	669.481567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214731
PEPMASS=400.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-715 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc(-c2cccc(C)c2)c(-c2cc(NC(=O)c3ccccc3)ncc2)s1
INCHI=InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
INCHIAUX=HEKAIDKUDLCBRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214731
SCANS=3248
49.007492	83.80542
50.014271	380.946075
51.022755	2894.817871
53.038441	147.570099
56.049473	82.232544
70.029694	169.676651
73.011101	179.480286
77.001175	112.087982
77.023804	175.176147
77.038605	123178.757812
77.049255	4804.113281
77.293213	417.533356
77.298523	428.078644
91.057014	88.154228
95.048805	7481.658691
104.04924	1813.044189
104.908997	74.94693
104.968224	87.263504
104.978012	95.467102
104.983978	109.192078
104.992569	80.458961
105.022705	181.125504
105.033508	254481.25
105.045578	16483.123047
105.123665	211.936874
105.32328	168.167328
105.330322	674.382446
105.336678	747.492859
105.342499	103.051346
148.032471	167.226532
152.061554	285.672394
153.070114	1721.616699
165.071869	205.083206
167.074142	194.283279
171.023621	117.149857
172.035263	132.335587
175.021957	77.121506
178.064575	105.009644
180.081177	6947.672363
180.092911	181.782486
184.021713	995.702332
184.034653	526.438782
185.024323	167.639633
190.06604	455.058289
191.072601	1817.800293
193.088333	489.622711
195.026337	260.894226
196.034195	738.338318
197.041931	3329.918457
198.038467	463.742859
199.037704	199.529144
207.027527	84.726288
207.089996	246.408936
208.020035	89.670097
208.02684	81.892853
209.028946	3608.368164
214.051712	79.482147
214.06958	102.648483
215.052673	180.754166
217.073624	122.080467
218.083664	132.116653
219.091614	193.830872
220.098099	74.236122
222.035034	313.463989
223.045685	1205.560425
224.041107	94.574867
224.053024	12115.606445
224.065826	191.39006
226.046829	249.658493
226.05397	110.402199
227.076752	95.617859
232.097214	76.04834
233.10788	77.040962
235.047867	191.924225
236.055115	435.152313
237.060852	865.988708
238.067841	415.779297
239.063461	365.844574
240.06926	104.699356
245.1082	145.026733
246.115082	239.832047
247.116776	93.725685
247.124176	79.940674
249.05069	297.043213
250.055267	364.838745
250.068344	2142.104736
251.063278	459.121002
251.085297	106.236534
252.083954	4539.021484
262.067963	150.50647
263.058838	303.696381
263.065277	133.695877
264.072083	6175.501953
265.066833	146.414871
265.083496	110.019539
277.079742	1021.33252
278.087494	2608.597412
279.057343	84.314789
279.070953	108.619408
279.095367	106544.734375
279.115631	3670.248779
279.23996	75.285294
279.580566	192.378159
279.590729	266.799133
280.085938	105.39814
296.122894	140.265442
297.105469	12801.71875
297.124756	87.861702
299.098969	242.853928
299.104065	208.904785
322.101196	1451.451782
327.09494	402.800781
367.115723	79.642021
382.112061	98.11161
382.136993	29744.09375
382.160797	129.007904
383.164734	143.201614
400.072449	91.683258
400.147125	34191.710938
400.171173	181.331329
401.172333	107.582329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214732
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=folic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
INCHIAUX=OVBPIULPVIDEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214732
SCANS=3249
79.028648	183.130966
81.044136	792.346252
92.048782	696.35614
106.039841	2483.668457
107.023903	111.943642
108.055168	4445.875977
119.999695	48.654053
120.044022	12053.429688
120.055527	145.760391
120.065804	51.009125
124.053421	202.757385
132.044388	239.944443
134.034348	917.289307
134.044235	203.346222
148.062271	212.720352
176.056015	8935.918945
176.066025	97.420555
295.093475	24278.816406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214733
PEPMASS=534.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmenoxime [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)
INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214733
SCANS=3250
22.97485	11.0
33.019619	11.0
43.019299	142.0
118.825035	11.0
125.003387	133.0
128.292664	11.0
138.029022	92.0
149.850632	11.0
157.371704	11.0
160.978027	11.0
167.027939	114.0
168.953659	47.0
180.031067	106.0
218.011414	97.0
218.062439	126.0
234.020172	103.0
237.023438	48.0
266.048126	47.0
270.028534	83.0
273.334381	11.0
314.016266	56.0
316.903412	24.0
330.043488	51.0
345.06488	83.0
348.029572	44.0
374.037842	115.0
375.979492	75.0
388.46402	11.0
413.217407	59.0
419.765717	11.0
430.43869	11.0
474.114746	11.0
551.523499	11.0
754.619934	11.0
789.529968	11.0
901.672852	11.0
965.741516	11.0
983.392212	11.0
1040.218994	11.0
1147.18457	12.0
1156.779663	11.0
1169.764282	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214734
PEPMASS=512.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmenoxime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1
INCHI=InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)
INCHIAUX=HJJDBAOLQAWBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214734
SCANS=3251
43.017715	96.568138
53.038322	518.921875
59.989899	134.464081
68.048988	277.667511
70.026962	82.175499
70.994995	93.831253
71.990372	105.737823
72.997772	197.737335
80.049095	1727.616333
81.045006	79.841896
82.064919	191.129715
83.98951	291.706055
85.010704	1677.253784
86.00544	279.428192
93.04554	118.010788
95.059265	182.515778
97.010788	1330.169678
98.00618	426.386536
98.018158	189.140381
99.000557	642.714783
99.985451	188.533005
100.021034	218.624008
105.045105	449.479187
106.028778	229.631561
107.060249	1106.23645
107.067162	72.44516
108.045715	200.073181
109.075684	219.93222
110.060623	127.404243
110.999847	72.622215
111.013702	450.689026
112.01384	79.775497
112.021339	3943.878174
112.039238	105.580444
113.0205	99.286652
114.0009	467.789001
116.01693	106.141106
121.038673	115.6157
122.005707	191.233002
123.054047	56.601704
124.021248	1349.209717
124.991905	81.747635
125.00396	14932.762695
125.015755	377.186493
126.00367	542.839722
126.034943	242.891296
127.00174	223.175659
128.02562	213.956406
129.038788	139.593597
133.040085	207.597778
135.054123	92.267319
138.010574	112.030457
139.032318	2518.692139
140.016235	4685.79541
140.025986	246.846893
140.998932	2594.446777
141.048889	709.167419
142.01178	205.830231
142.97345	83.609108
151.033264	172.74855
151.990616	173.058395
152.015518	947.538818
156.012741	184.246353
156.022659	3608.327881
156.047745	214.731384
157.0616	105.032082
165.010345	193.360046
166.027893	129.688675
166.032364	113.259964
167.011841	105.784546
167.027542	8417.507812
168.007202	173.127243
169.02269	297.18866
176.028366	177.683807
179.003067	511.742126
179.026291	72.518936
181.008835	80.272064
181.017822	1025.467529
181.988739	78.745171
184.020187	322.885834
189.055649	36.432747
191.028076	61.88348
192.034317	91.89846
195.032211	106.433723
197.049591	64.736137
199.994247	163.960022
200.038757	173.9879
201.046432	347.185211
202.02919	154.089523
207.002975	59.916462
209.013138	704.531372
211.027191	1389.74231
215.991898	342.246277
216.04686	248.646179
221.007935	104.092743
227.006042	151.866562
230.049759	276.51178
232.062973	387.34964
234.99791	103.094376
236.016373	96.496826
241.036163	336.092224
241.049438	84.238617
243.058044	197.488739
244.065552	1076.475952
245.049423	1016.205383
247.011063	292.316711
249.002563	69.897621
249.026917	723.662415
250.012039	76.694351
260.06665	147.988693
264.002014	124.028008
266.025085	78.900085
274.021515	111.201767
275.027863	150.24115
277.020691	1065.347656
277.050201	270.269653
279.030365	153.784592
293.040161	335.555298
296.064667	81.988617
306.042725	104.805855
323.03067	38.377079
324.056671	791.882385
365.024017	87.87059
368.046417	214.21991
396.042725	106.136185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214735
PEPMASS=529.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1197958-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1
INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214735
SCANS=3252
86.096016	174.891861
118.065231	131.453552
154.042953	99.981422
170.069153	86.620773
179.036377	145.312531
185.083542	185.363983
188.107285	176.501663
194.071411	91.408768
255.046967	134.289658
297.066193	253.483093
398.086609	98.342064
406.141205	96.511345
417.168213	190.305115
421.170563	128.935028
430.120239	215.591232
434.171509	441.48288
448.190155	236.79895
449.197083	457.556854
452.139709	1270.068237
456.132965	2354.04248
458.131958	569.129211
463.235382	130.84346
470.154388	42.832775
484.16452	10093.507812
484.190002	190.572647
494.250732	175.95015
529.221069	3153.5896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214736
PEPMASS=304.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiptor [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C
INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3
INCHIAUX=MDEJTPWQNNMAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214736
SCANS=3253
50.971165	11.0
85.556511	11.0
102.925743	11.0
136.966385	11.0
159.729034	11.0
176.737717	11.0
316.872681	11.0
327.92691	11.0
348.78299	11.0
418.646667	11.0
518.326416	11.0
620.398254	11.0
700.65509	11.0
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862.363647	11.0
1049.438232	11.0
1058.228027	11.0
1102.434814	11.0
1115.573242	11.0
1128.261841	11.0
1223.174316	11.0
1233.412354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214737
PEPMASS=322.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiptor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C
INCHI=InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3
INCHIAUX=MDEJTPWQNNMAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214737
SCANS=3254
39.022617	118.755661
41.038631	486.588196
43.017239	735.37738
43.055038	150.107758
53.037868	130.211395
55.017281	256.724304
55.053852	4049.571777
57.033405	163.657242
65.037643	458.356323
67.05394	7460.012695
67.06115	39.088833
69.069641	1084.623169
69.444733	12.961858
77.038521	3993.509521
79.053955	10724.360352
80.063019	93.788368
81.032143	329.607025
81.069717	6674.808594
81.078362	271.799561
82.04921	18.533264
82.064705	433.103638
83.04966	459.405609
83.084763	207.216736
91.054115	8248.847656
92.063187	269.536804
93.069695	7323.594238
93.078072	240.325195
94.064507	234.369827
95.085251	13753.410156
95.094353	155.613983
95.098343	36.437054
97.063866	127.413185
103.052193	388.023254
105.043854	87.752632
105.069138	6244.758789
107.085281	9675.487305
109.065277	119.687622
109.100647	2106.228516
111.080528	238.006973
117.069481	769.478516
119.059708	80.789238
119.085281	3327.773193
121.100792	2192.4729
123.11602	426.763336
123.12281	75.41069
125.095528	239.607132
129.061462	20.348698
129.072159	141.192139
131.086533	727.69165
133.101242	1649.634277
135.117416	715.035278
137.096146	172.985382
143.087189	225.794891
145.101639	711.569275
147.11673	2010.763428
149.132706	1086.816895
151.11113	66.54557
157.100937	315.107635
159.117096	595.431763
161.132675	1740.415283
163.1492	1168.656006
165.124344	58.265778
171.115265	105.270378
173.131714	1035.598633
175.148407	620.971069
177.163345	367.835541
179.146561	84.381042
181.122711	70.078552
185.134003	152.515106
187.148407	407.866608
189.16391	337.152283
195.136414	116.001823
199.146576	134.804626
201.163574	226.986084
203.17778	107.702553
204.173813	205.947662
213.163834	469.572968
231.172729	68.713737
241.193909	70.753113
269.22464	307.424774
274.248657	76.377899
286.251465	952.624878
287.235107	143.556671
304.262909	4543.775391
322.273712	588.472778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214738
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5856881 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cn(C(C)C)c(=O)cc2)C1
INCHI=InChI=1S/C20H26N2O2/c1-15(2)22-13-16(8-9-20(22)23)12-21-11-10-17(14-21)18-6-4-5-7-19(18)24-3/h4-9,13,15,17H,10-12,14H2,1-3H3
INCHIAUX=UHSRTNOSWQFEHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214738
SCANS=3255
53.038361	1102.518921
80.049316	4312.373535
81.033554	136.679749
108.04435	27087.177734
108.054466	402.704651
150.091309	3720.444092
176.106277	88.175339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214739
PEPMASS=408.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropodifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(CC(C(=O)OC2CC3CCC(C2)N3C)c2ccccc2)cc1
INCHI=InChI=1S/C25H29NO4/c1-17(27)29-22-12-8-18(9-13-22)14-24(19-6-4-3-5-7-19)25(28)30-23-15-20-10-11-21(16-23)26(20)2/h3-9,12-13,20-21,23-24H,10-11,14-16H2,1-2H3
INCHIAUX=WYYRXLABEPJODI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214739
SCANS=3256
22.92732	21.728598
39.022858	26.774681
41.038517	114.116852
42.033882	149.399887
44.049355	471.826874
47.78651	26.20793
48.708405	27.828289
50.014721	53.474838
51.022758	52.511742
55.053772	228.239685
56.048794	207.14267
58.064999	113.686913
65.038544	305.631622
67.053894	4194.103516
67.059212	10.154338
67.065117	51.113297
68.04895	969.286621
70.06472	952.277527
70.07515	28.29644
73.000641	10.92103
77.038345	5346.524902
77.04538	144.16275
79.054756	59.942318
80.06324	39.052505
81.057076	36.197063
81.069572	108.240196
82.06472	1001.950867
84.081436	42.596386
86.059364	258.137939
86.063126	57.032665
91.054047	6273.111328
91.060669	78.903809
91.06768	76.503708
91.577217	11.356707
93.056122	71.789291
93.062637	28.737951
93.069801	18594.275391
93.079353	199.70726
93.084076	45.643433
93.864647	21.904184
93.9412	12.318229
94.065125	328.332458
94.090897	31.33742
94.244827	16.345181
95.050056	292.708466
95.06723	40.576286
95.085365	1682.999634
96.080795	925.956421
98.095993	1224.317871
98.110764	58.878864
103.053749	99.700005
105.033684	59.190208
105.045593	168.313858
107.049332	658.372437
107.072906	33.156143
107.084938	87.552048
108.081177	124.811195
109.088646	421.588684
111.079582	38.015171
119.048973	1636.100098
119.061058	34.79274
122.096428	313.806213
124.103661	79.280724
124.112007	22612.673828
124.123245	136.857864
124.197899	12.376038
124.962646	15.677091
125.110222	144.525635
125.375938	13.555212
126.091621	170.189789
140.107162	5360.887695
140.117737	169.930634
141.127441	26.292608
142.122025	167.87674
169.104767	26.543831
178.078339	51.402458
179.085892	97.126869
180.088043	49.327518
197.096527	1442.917969
197.107254	57.55151
239.107285	80.452164
259.156952	1026.7229
259.165649	53.230305
367.209991	44.405457
394.320129	20.955273
408.198151	49.011925
408.216217	15547.84375
408.235077	33.752075
408.239014	112.116302
408.25824	10.656618
408.568024	19.448824
408.802979	15.595451
409.184692	32.218491
409.242371	39.505592
410.248535	53.266037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214740
PEPMASS=332.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214740
SCANS=3257
39.022415	72.407448
41.03788	154.654877
42.03326	156.462555
43.018532	93.479401
43.054134	136.046722
58.073029	27.779991
58.995094	280.492401
67.054451	161.013931
68.048035	60.049923
74.00528	68.960632
77.038689	357.014069
79.053825	213.273529
80.049187	46.996849
84.079567	191.351593
86.011284	34.454655
91.053764	205.976685
92.048805	120.213104
93.056839	153.967407
93.06971	662.453918
93.077675	69.217705
94.064766	253.058792
99.026543	120.279968
101.016342	3952.191406
101.029312	32.892365
101.042053	36.908073
102.013351	24.463213
102.029022	16.169758
103.013397	46.352924
103.053787	1756.579346
116.053101	117.493073
118.065392	409.972687
120.070229	27.581135
120.080452	31893.330078
120.094292	249.556244
120.102715	38.170574
120.398453	32.562199
120.40535	11.816132
120.75296	21.844688
120.780334	15.647467
120.828995	30.480373
121.054268	51.373806
121.064621	1528.137085
121.075195	135.719696
121.311058	16.944767
127.031853	974.494568
127.039062	40.441936
128.032791	49.770138
128.040009	3261.250977
128.047089	62.778748
129.037766	58.219902
130.035721	41.406773
143.06369	23361.242188
143.074478	104.383865
143.081268	66.367096
143.086349	42.9454
143.139221	34.228928
143.953201	10.175593
144.061417	60.472336
144.079651	32.487823
144.46431	12.123778
145.050278	46.978252
145.060028	165.922272
154.057281	45.198658
162.091171	4891.884277
162.098389	11.150568
162.105072	30.066982
314.130371	28.451303
332.141388	224.298813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214741
PEPMASS=389.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=449811-92-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(Oc2c(F)cc(F)cc2)cc2cnc(NC3CCOCC3)nc21
INCHI=InChI=1S/C19H18F2N4O3/c1-25-17-11(10-22-19(24-17)23-13-4-6-27-7-5-13)8-16(18(25)26)28-15-3-2-12(20)9-14(15)21/h2-3,8-10,13H,4-7H2,1H3,(H,22,23,24)
INCHIAUX=KKKRKRMVJRHDMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214741
SCANS=3258
39.022388	238.475937
41.038177	247.477371
43.01762	735.843567
55.054157	3040.193848
55.061123	14.792591
57.033379	280.221741
57.069454	806.535217
65.038536	280.924164
67.053795	1545.585815
85.064194	217.476944
104.036026	210.852997
135.066895	136.98851
146.835526	22.237522
147.066895	575.01178
160.075882	86.076698
163.061188	1661.769409
163.07193	99.663025
176.068314	200.280792
191.057327	339.561005
305.072052	108.768112
305.084808	11032.079102
317.084747	663.470459
331.098297	182.034424
343.100952	161.478104
343.109131	27.363066
389.141724	1265.1073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214742
PEPMASS=377.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethinylestradiol-3-sulfate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCc4c(ccc(OS(=O)(=O)O)c4)C3CCC21C
INCHI=InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)
INCHIAUX=WLGIWVFFGMPRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214742
SCANS=3259
38.962212	11.611557
43.017681	29.94676
51.023125	34.238716
55.054539	10.595148
65.038124	290.539917
67.053413	20.47547
78.033234	705.755188
91.054001	6445.168457
91.066803	67.397949
95.049507	16.711807
106.028229	1689.723999
106.038628	51.68502
109.063911	385.119293
119.049004	11918.820312
119.060379	1089.997925
119.438026	10.078834
123.082176	30.816141
124.039505	208.013092
128.064148	27.281197
134.023651	91.754333
134.060333	77.783333
152.068802	158.785736
198.091217	1296.190674
226.086884	85.334915
335.141296	150.062256
377.232208	13.016558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214743
PEPMASS=419.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376594-67-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214743
SCANS=3260
43.017414	115.403755
97.065071	87.155609
109.064011	51.545589
137.096893	46.780212
313.112091	140.717697
419.119904	1489.417603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214744
PEPMASS=397.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=376594-67-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1
INCHI=InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)
INCHIAUX=ACOXQYLJOQAHST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214744
SCANS=3261
38.015648	57.376385
39.023285	41.849346
39.025803	85.468529
41.038288	557.074036
43.018269	81.358109
43.054268	413.76593
58.063599	235.020477
63.022846	64.810936
76.18618	20.47341
77.03759	286.885376
79.053947	79.850609
83.028786	63.812897
91.053574	134.340088
93.06942	93.623451
95.04969	136.814667
105.068764	22.753605
106.065041	89.095375
107.048874	11947.074219
107.056305	202.689972
107.061203	77.610306
111.023537	246.927963
113.019699	2802.814697
115.053421	302.406647
117.06913	199.09845
118.065788	363.746338
121.064682	1037.425171
131.030823	790.664246
131.039612	122.02388
132.045181	114.875671
132.080414	481.165161
133.063675	43.345436
134.096695	324.636475
135.080292	4537.986328
135.091415	33.004421
140.031143	673.415283
141.014435	30872.582031
141.026428	1091.641479
141.361069	10.807117
142.045593	20.699987
142.06781	31.506041
142.095093	10.618398
142.169739	13.575747
142.557632	22.34602
142.928131	12.677883
160.076584	66.189934
246.07222	4020.978027
246.109909	27.940924
256.091614	442.586273
259.081635	43.70285
260.088074	620.205322
274.103607	16267.766602
274.124054	43.378551
274.160706	29.2798
275.551178	11.226319
316.153748	49.756691
379.120605	30.22526
380.118866	28.199276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214745
PEPMASS=514.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone D [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1
INCHI=InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3
INCHIAUX=XOZIUKBZLSUILX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214745
SCANS=3262
33.523331	11.0
35.262226	11.0
41.411095	11.0
52.075985	11.0
56.019684	11.0
62.08622	11.0
66.657249	11.0
69.071503	116.0
81.069801	32.0
95.08683	11.0
96.490257	20.0
99.043274	56.0
111.080055	132.0
113.060295	82.0
211.093918	92.0
305.283051	11.0
326.154083	410.0
326.543274	74.0
416.958038	11.0
426.242279	387.0
454.236206	110.0
454.259644	85.0
514.258118	62.0
538.179321	20.0
642.721558	11.0
658.553589	11.0
788.118408	11.0
1201.366699	11.0
1230.589844	11.0
1257.890503	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214746
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214746
SCANS=3263
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456.25769	322.234467
474.265808	1999.33606
492.277893	1878.116577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214747
PEPMASS=563.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214747
SCANS=3264
98.096405	3104.235107
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386.257812	30.373764
563.339111	42.211395
563.346069	45.732101
564.337036	99.271004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214748
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O
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INCHIAUX=UEFWDVMEDFCHGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214748
SCANS=3265
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306.120026	35.931541
380.19632	4901.20459
380.218597	68.220695
381.215271	86.34494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214749
PEPMASS=462.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=JTWOMNBEOCYFNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214749
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998.168823	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214750
PEPMASS=359.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21
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INCHIAUX=OOVJCSPCMCAXEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214750
SCANS=3267
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361.13205	38.415936
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=VBTNUSHFBRTASB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214751
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424.492401	84.0
451.585052	69.0
511.550873	87.0
794.805969	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214752
PEPMASS=441.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016214752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214752
SCANS=3269
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314.161072	93.428963
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398.152161	19.982018
405.213531	76.606644
406.219574	22.931387
441.19397	2737.618164
441.227478	11.549104
441.238434	25.756607
443.206604	25.388292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214753
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repaglinide [M+H]+
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INCHIAUX=FAEKWTJYAYMJKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214753
SCANS=3270
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292.150055	15.747811
292.154724	251.85611
453.27533	305.340454
454.273651	27.691929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214754
PEPMASS=327.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etymemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=USKHCLAXJXCWMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214754
SCANS=3271
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282.128632	159.859894
282.13623	83.174324
284.12735	47.832508
327.188385	295.0289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214755
PEPMASS=379.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5S3JHR3VC1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1
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INCHIAUX=HKVWLCPNTJYNBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214755
SCANS=3272
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217.158737	3728.448975
217.176727	52.440369
217.186127	25.38644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214756
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214756
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=FSPQPTIESJXFGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214757
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214758
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83901-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1
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INCHIAUX=KLYSDWDGUUKBSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214758
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152.062439	74.014206
157.086563	165.673401
158.097	463.377838
162.127304	1337.03479
165.070557	109.352425
170.096344	151.998779
172.111984	948.495056
193.089066	116.948586
194.097031	654.670532
207.105301	58.817322
208.111862	33.759022
222.128189	1163.994629
248.141724	118.563843
250.159393	28066.197266
250.176163	69.049927
250.842789	10.758223
251.143051	73.787125
251.1745	26.03326
251.182831	63.647369
251.53891	22.68766
268.098145	156.044891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214759
PEPMASS=500.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halofantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1
INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214759
SCANS=3276
38.016079	91.448792
39.02335	637.885437
41.039345	1681.366821
44.049683	7422.095703
44.054031	209.544296
57.069935	7291.436523
58.065601	90521.03125
58.074413	2276.192383
58.189301	25.409231
58.246181	59.973625
58.286343	288.83371
58.291458	184.637955
58.785061	25.675459
59.062775	314.585205
86.096497	3888.839355
100.090263	287.41687
100.100113	165.928497
100.112091	236652.78125
100.12426	9497.029297
100.197433	81.435608
100.402451	633.361633
100.408585	703.969604
100.625221	23.05172
100.635513	32.324543
100.776268	59.896561
100.901543	30.928497
101.029793	15.792088
101.039619	38.214508
101.109116	393.768799
101.239021	40.876778
101.443726	28.876778
101.505005	13.467546
101.568314	11.467546
130.15979	198.17598
142.032562	22.266228
142.083603	30.402637
142.12027	29.603956
142.159363	142346.296875
142.174042	2703.347656
142.430664	51.889965
142.5056	361.494965
142.512817	346.118683
142.910309	40.344322
142.925934	14.467546
143.020828	23.045126
143.12027	18.402637
143.249496	29.123222
143.819717	23.941685
318.047791	70.740364
320.053986	165.013184
326.994446	434.51474
482.162415	2360.322754
484.158386	1094.987793
500.173187	4543.849609
502.169342	1784.793945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214760
PEPMASS=357.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O
INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214760
SCANS=3277
42.033531	376.177612
43.018074	280.103912
43.027512	49.596905
43.05463	500.689758
44.049923	483.742065
53.038734	360.305817
55.028584	116.550476
55.054256	1341.342651
56.049541	696.144165
63.497883	58.281506
65.038704	2351.302246
67.029167	734.966125
67.042175	368.780396
67.053696	164.103912
68.0131	4823.631348
68.049355	1752.816528
68.743172	51.252762
69.070717	209.535736
69.497665	13.355195
70.028824	168.773026
70.065384	7776.077148
77.037308	157.291077
78.033531	711.329407
80.049309	2249.685059
81.043365	142.353714
81.057098	248.289612
82.065147	4520.65332
84.08065	3915.717529
85.090958	121.448044
92.049469	10727.899414
92.061996	165.300659
93.045265	239.442886
94.065025	1557.107544
95.03717	196.529846
96.044434	8180.12793
96.081894	230.926315
97.042076	137.998474
98.084297	91.353722
98.096428	17273.091797
98.106209	256.419128
107.059464	332.326447
108.044586	678.754639
108.06826	1689.757324
108.075066	114.859245
109.07589	6645.489746
110.060066	2616.02002
110.072937	120.662491
111.103127	265.217407
119.059654	867.081787
120.044174	3734.217285
121.076202	875.512878
122.097229	119.374359
135.054688	115.262344
136.110657	134.00148
137.070847	1699.239624
148.043335	317.055023
148.11235	213.158432
161.084259	243.265289
165.065887	8900.570312
165.139587	123.897568
192.124283	139.123062
193.120651	112.868828
193.133377	15155.133789
193.169052	69.372879
245.165894	72.691231
357.191315	242.89241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214761
PEPMASS=367.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rovatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C
INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)
INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214761
SCANS=3278
56.049969	394.096436
56.96447	128.165283
67.041451	76.331161
69.069954	302.100098
83.060783	85.097786
84.044708	327.286224
85.008324	11.074266
86.096291	1935.215088
88.038361	14.111134
98.005127	158.973251
100.021317	1351.209106
100.037941	184.988037
106.06459	54.974003
111.014175	51.1087
112.021759	457.777496
112.029243	48.508881
112.032822	26.387882
124.022392	87.193573
126.001076	44.127632
127.032356	3296.633301
127.056435	19.308456
128.017029	129.724655
135.002518	30.473696
137.016541	46.849648
138.037308	178.348969
140.053894	54.776215
148.024628	45.599602
153.011581	311.653015
153.023361	42.477436
155.039062	24.810865
165.04834	618.458313
167.063339	387.555908
176.016922	35.330364
181.00676	58.573029
181.053268	74.506744
182.076111	49.280598
193.042679	186.079742
193.05481	23.116049
209.037369	438.610168
210.030045	46.129589
210.069626	433.598358
210.288666	13.659829
211.064346	891.481689
229.069946	36.345287
229.076218	66.82901
237.035019	54.669498
250.104446	43.392582
254.059265	2184.084473
255.065384	60.515106
282.053741	70.737701
367.134705	30.59288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214764
PEPMASS=385.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214764
SCANS=3281
26.656546	141.0
27.107674	91.0
33.393909	124.0
43.017857	2749.0
43.024788	108.0
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53.038311	203.0
55.016457	187.0
55.02916	201.0
57.003323	122.0
57.033134	959.0
58.104271	131.0
61.029015	105.0
64.791946	141.0
65.018433	119.0
65.041237	97.0
66.639313	87.0
69.033661	2473.0
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71.012871	394.0
71.991653	70.0
83.047821	236.0
83.368134	83.0
84.555412	112.0
84.890808	110.0
85.028275	27739.220703
85.038689	263.0
85.116699	22.0
85.295021	22.0
85.911148	53.0
85.962112	41.0
86.119446	26.0
86.311951	43.0
87.296745	49.0
87.308487	12.0
92.414688	47.0
95.629478	49.0
97.028061	4907.698242
97.050781	2236.0
98.209488	24.0
99.001389	3324.0
99.011719	119.0
99.822906	13.0
100.10714	30.0
106.978333	105.0
110.088737	137.0
114.011696	314.0
115.039108	1754.0
115.55349	32.0
115.769691	54.0
126.011162	83.0
127.038284	826.0
128.290436	63.0
129.027969	80.0
140.767334	113.0
140.968658	71.0
140.985428	73.0
141.000351	111.0
141.015274	95.0
141.022552	18845.0
141.037659	42.0
141.283966	55.0
141.459503	22.0
141.47258	23.0
141.61647	42.0
141.629547	25.0
141.700592	24.0
141.792206	97.0
141.887604	27.0
141.900085	80.0
141.984909	15.0
142.0186	99.0
142.558151	12.0
142.610672	60.0
143.017639	402.0
143.055527	21.0
143.093094	32.0
143.704346	13.0
144.01329	90.0
157.050049	75.0
157.055954	76.0
168.703949	33.0
168.987625	117.0
169.005997	195.0
169.017914	26932.0
169.034592	33.0
169.042755	60.0
169.048874	84.0
169.093811	32.0
169.234756	13.0
169.398254	44.0
169.707062	55.0
169.725479	31.0
169.774582	61.0
169.792999	45.0
169.833939	21.0
169.870789	24.0
170.040726	26.0
170.135345	91.0
171.013062	426.0
171.107376	15.0
172.585648	20.0
172.682632	43.0
175.058029	232.0
184.016373	681.765869
186.019836	49.0
217.070343	838.447388
961.845459	144.0
1093.786499	85.0
1236.998413	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214765
PEPMASS=382.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1
INCHI=InChI=1S/C23H31N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28)
INCHIAUX=FHFHNAQEPILWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214765
SCANS=3282
39.023758	138.348633
41.039055	209.503128
43.018936	101.493835
43.054668	94.056709
45.033363	61.532646
55.054218	76.465271
57.034157	87.375015
58.065941	111.014168
67.052834	92.17141
68.049767	661.487122
70.065765	413.320129
71.049446	214.126816
77.038887	408.53299
79.054214	575.950623
80.050056	279.908386
81.05722	127.185951
86.060143	294.916779
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103.054176	2288.611328
104.047806	95.512283
104.062889	185.679184
105.03756	16.070126
105.051613	84.408463
105.069946	17399.3125
105.084518	133.739868
106.085121	85.905548
115.05423	1802.349731
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128.061462	228.713181
129.057373	87.423523
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130.065018	1850.256714
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133.063217	235.910248
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134.064026	122.172127
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142.063141	301.767517
143.07222	624.936768
143.08844	74.903984
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154.065765	80.824997
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162.092743	220.835648
168.080292	94.957771
169.08522	25.057455
170.0961	5895.664062
170.104813	109.885101
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172.128311	15.646516
188.105789	298.139587
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190.092545	80.790329
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190.122772	65961.445312
190.140396	463.717468
190.337463	19.525246
190.530289	55.830994
190.999893	24.328588
191.029236	18.691664
191.071106	44.768784
191.094437	82.079605
191.117676	212.476105
191.21814	32.172565
191.242889	36.391857
191.408844	13.596855
191.474396	30.636086
191.654922	33.98378
192.086731	27.336754
192.396622	12.462869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214766
PEPMASS=404.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-15161 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1
INCHI=InChI=1S/C23H31N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28)
INCHIAUX=FHFHNAQEPILWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214766
SCANS=3283
70.066132	120.603592
254.094666	184.796921
255.093475	20.524309
404.219482	24.920637
404.230164	122.649651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214767
PEPMASS=401.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214767
SCANS=3284
42.034142	129.40744
43.053635	60.758396
44.050102	76.130798
45.034225	543.936768
54.034184	106.36705
55.054642	88.261116
56.04977	845.018311
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81.058311	42.43914
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84.080727	881.700439
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94.064796	191.029755
96.08062	1591.943481
97.076004	4150.328613
98.059135	79.306152
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100.0756	5310.851074
100.087608	58.83844
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109.075089	27.058897
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110.097115	172.019836
111.092194	742.501099
111.102852	68.660782
111.107849	89.906425
115.054649	348.716522
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127.087471	287.770233
127.123482	95.146965
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131.117447	67.743835
137.106827	295.743073
139.123016	3285.624023
140.130737	314.50061
141.102951	348.785156
143.118118	506.488037
147.024719	39.786091
152.133087	146.970993
154.110672	34.828293
155.117294	88.872993
169.133789	281.437195
193.991562	58.864433
202.081039	165.137573
203.085175	337.746002
210.050446	133.775757
221.041977	1300.179688
231.002899	3350.087646
231.022278	129.153702
233.00029	693.257202
234.051163	300.202118
235.05751	1600.461548
236.054123	42.106709
236.064957	1945.356445
237.047562	58.274258
238.054184	616.732239
238.080032	96.141769
245.018021	244.671555
256.012268	285.93573
269.019135	231.477158
271.034027	5670.651855
271.045532	282.002808
273.032532	1290.127441
273.049622	1815.832764
314.075867	43.427704
316.089386	24.968721
316.094055	29.467228
328.091522	722.190125
356.111206	2340.291748
359.840515	12.554022
370.111969	16.60568
400.127869	27.069057
401.144775	5317.552246
401.167053	176.983734
402.186188	87.496635
403.142609	1158.187256
412.256287	14.352385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214768
PEPMASS=409.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icomethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214768
SCANS=3285
43.018002	139.565094
57.033466	84.243958
67.055145	153.612213
69.03363	71.876259
71.051575	43.347874
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81.070274	108.334084
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103.053848	87.314194
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107.050461	75.072136
107.08474	460.915283
109.06469	173.748917
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111.080925	99.308548
116.063477	99.112625
117.069557	266.82196
119.085854	587.434692
121.064445	1799.745361
121.102722	72.771217
123.081116	76.203148
128.062576	140.900406
131.086243	252.928665
132.056702	82.580231
133.064316	330.463043
133.100922	146.575485
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137.096405	60.732624
141.067505	60.094769
143.085419	179.032104
145.065369	179.403549
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147.080948	1935.462158
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157.101425	153.698044
159.078812	117.984932
161.095734	521.169617
165.089554	44.648399
171.081909	508.477112
171.116455	66.779701
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175.112396	73.410812
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182.07106	105.68856
183.120453	63.191116
185.095642	308.446686
187.076141	70.608727
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208.087326	107.388985
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209.129623	138.434341
211.111298	269.938995
213.126373	67.398857
215.104645	63.062454
221.095566	134.768646
221.133072	31.952301
222.07489	13.673533
222.104553	371.60257
225.127731	81.13369
235.112137	130.32103
237.127045	1336.5354
239.143326	671.383606
246.110519	84.231186
246.133835	56.291012
247.104828	70.685486
247.114716	86.501472
249.126495	285.280212
251.14476	214.820236
252.184723	54.516266
259.113007	52.352711
260.123962	100.861382
262.133453	148.894272
263.143005	334.543213
273.104095	90.210541
273.123627	99.47374
275.140991	96.293083
277.154877	152.242142
277.162048	393.334503
279.173798	638.632935
280.140472	65.809547
286.135895	76.742668
289.158447	160.832306
291.134644	41.406376
291.175598	164.202896
297.181885	65.141937
301.165405	65.168274
307.167908	134.26442
311.165436	30.223866
319.168304	156.722916
355.189758	96.01683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214769
PEPMASS=395.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflucortolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3
INCHIAUX=OGPWIDANBSLJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214769
SCANS=3286
72.723778	11.0
78.764267	11.0
91.053314	124.0
93.072639	90.0
98.711876	20.0
107.04982	114.0
117.071167	108.0
119.091866	108.0
121.064713	235.0
123.171181	11.0
123.701653	11.0
129.654922	11.0
132.857742	11.0
142.080368	104.0
144.054749	119.0
147.07901	109.0
163.71489	11.0
167.970352	67.0
168.055862	96.0
187.073105	110.0
199.110001	89.0
207.032623	11.0
224.067535	110.0
255.125397	104.0
263.119385	72.0
293.152222	103.0
301.155151	60.0
303.23288	11.0
312.769684	11.0
503.69873	11.0
516.553955	11.0
517.396729	11.0
638.429382	11.0
690.021179	11.0
725.060974	11.0
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769.188049	11.0
816.879395	11.0
827.86908	11.0
832.068054	11.0
941.958801	11.0
1050.808105	11.0
1051.174683	11.0
1074.955566	11.0
1104.711304	111.0
1115.286499	11.0
1189.428711	11.0
1239.142578	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214770
PEPMASS=351.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1
INCHI=InChI=1S/C21H19FN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-5,10-14H,6-9H2,(H,25,26)
INCHIAUX=XWVBOPKUSVZZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214770
SCANS=3287
55.017403	35.755089
55.054413	156.484222
67.054077	67.087685
77.037971	32.663437
79.054916	215.051712
80.049973	70.439606
81.070061	341.412537
92.049355	123.910957
107.0485	65.179008
116.04969	463.503571
118.002029	12.316762
129.04451	92.066933
130.067581	15.544313
131.058792	127.383789
142.05043	210.487259
143.061172	461.756226
144.068481	76.723076
154.070969	71.537857
155.060211	145.536469
156.06813	133.899124
157.077591	88.587769
166.068207	54.542145
167.058472	55.128788
167.070648	61.375488
168.067612	235.945297
180.080826	61.280499
181.076462	202.440979
182.097122	96.306953
186.068436	60.450985
191.073715	83.940971
192.080185	219.742065
192.086975	79.318939
194.083664	75.972267
209.10791	181.19223
212.076263	62.708138
218.084	28.884684
224.07373	156.101013
225.079666	85.827599
225.085831	30.507685
233.105453	56.646717
237.083817	177.377258
238.090042	445.993805
244.097137	45.108719
251.098877	441.144318
256.119141	133.372116
262.093506	64.307442
263.097382	279.362549
275.099304	70.382172
277.116028	84.929863
278.117218	14.751524
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285.140381	30.259558
305.144867	1711.232178
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315.131561	134.619583
331.138702	45.322067
331.145599	102.22094
333.1409	96.144447
350.136566	63.13089
351.133759	41.605465
351.150543	34977.261719
351.168274	16.806122
351.17395	267.834961
351.304169	10.674408
351.43457	22.777452
351.837555	18.426992
352.33905	20.81002
352.740814	13.170506
352.993164	25.014647
353.145874	84.596092
353.726685	17.750418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214771
PEPMASS=419.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214771
SCANS=3288
107.028717	435.081635
116.98951	114.738167
143.005661	9114.250977
143.016418	60.847458
143.026199	64.630791
143.64975	20.120817
145.002914	1174.75293
204.078308	66.472534
247.079926	44.620895
377.082306	104.659599
401.082489	37.407791
419.091431	44.731289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214772
PEPMASS=441.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214772
SCANS=3289
143.006683	10.143124
441.070801	41.575535
441.078644	28.714071
441.087952	27.846748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214773
PEPMASS=339.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1165910-22-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1
INCHI=InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2
INCHIAUX=OPSIVAKKLQRWKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214773
SCANS=3290
185.04744	209.839249
199.047592	1474.072388
220.081787	562.335693
240.087112	417.749664
303.068817	10.703642
339.093445	1718.490234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214774
PEPMASS=563.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214774
SCANS=3291
70.071037	55.711601
98.09874	3510.437256
109.064796	66.98484
126.051079	39.894596
126.128349	18411.949219
126.140816	207.393356
126.684891	14.341862
126.861725	13.767915
563.336182	127.352409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214775
PEPMASS=382.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1
INCHI=InChI=1S/C23H31N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28)
INCHIAUX=FHFHNAQEPILWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214775
SCANS=3292
43.029171	227.381851
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103.055717	1657.973145
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105.211647	11.218037
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106.082237	58.466103
115.054222	1138.4823
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119.050636	73.777733
119.073837	1280.239258
127.053772	108.117722
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128.062408	708.697083
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130.065842	2050.563477
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134.070435	55.956886
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144.080948	4062.146729
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153.069077	87.229218
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162.090683	276.43045
168.078583	140.216156
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172.126663	98.009285
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172.949097	34.878479
188.10463	61.365982
188.111191	86.01564
189.111069	33.821598
190.039917	54.835522
190.105209	101.992943
190.122864	62967.601562
190.138885	625.623535
190.147736	30.729662
190.381332	24.033354
190.522217	69.845863
190.530884	81.929382
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191.038986	12.080778
191.103973	20.339451
191.347137	37.012081
191.427582	45.860058
191.882996	39.294544
191.974319	34.522881
192.014145	23.868298
192.125473	56.508312
192.696259	22.128548
210.129501	88.412201
211.128906	111.384964
295.182251	100.562569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214776
PEPMASS=462.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=azlocillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)
INCHIAUX=JTWOMNBEOCYFNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214776
SCANS=3293
70.034233	497.115356
87.059196	226.525177
106.066963	2708.249268
113.034683	322.964935
114.001144	65.975525
130.062927	274.531738
132.044296	663.182251
137.070816	81.341766
160.04274	55.297615
174.055435	134.330399
175.086945	740.192688
218.092422	3128.540771
219.726517	18.06118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214777
PEPMASS=359.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethoxanate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3
INCHIAUX=OOVJCSPCMCAXEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214777
SCANS=3294
41.050175	128.898758
42.045715	784.342834
43.029228	93.638474
44.060665	2135.135254
56.05722	959.87854
58.07209	166.675339
70.070244	1802.012207
72.085335	32305.867188
72.095444	369.602356
72.772781	25.345621
72.945793	13.611714
73.061806	67.771523
73.312302	18.329716
101.086136	325.703583
116.10807	6353.28125
116.119751	59.483719
154.064362	121.739708
194.100845	54.425148
198.037018	3993.27124
270.057953	3050.322754
359.143677	866.46814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214778
PEPMASS=441.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O
INCHI=InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3
INCHIAUX=USCSJAIWXWYTEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214778
SCANS=3295
42.045372	56.194294
44.05917	44.010803
56.057312	423.202484
58.072437	1116.278809
70.070526	497.139099
72.086365	173.586288
79.057686	17.026621
83.06324	193.781281
84.071716	1315.576294
84.083656	326.104492
86.098747	20.210497
89.041512	270.621979
96.081657	117.809288
97.077919	193.14119
98.097664	101.089081
99.000977	110.09771
99.093704	2450.63916
111.092262	68.047234
125.01593	14410.928711
125.023636	173.650391
125.029648	38.575985
125.108444	425.384827
127.01265	1229.018311
127.024529	46.167614
127.124458	480.976593
145.10347	34.509022
180.058228	61.014797
203.070328	75.400414
217.171539	66.777115
223.099655	102.985428
225.096741	45.043663
251.132416	335.180786
253.129898	64.043747
274.146393	127.168472
315.159576	41.216064
315.171875	1065.086914
405.220032	16.687004
441.193695	2258.20752
441.202423	25.409422
441.223328	23.724806
443.206726	35.787224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214779
PEPMASS=453.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repaglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1
INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
INCHIAUX=FAEKWTJYAYMJKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214779
SCANS=3296
41.051159	185.207886
44.060154	223.636383
67.060738	71.986214
69.075569	131.091156
86.09964	8801.827148
86.111275	113.497986
91.057091	298.206665
95.087509	42.496349
106.066696	906.343811
107.051781	122.305786
117.057823	491.738586
118.066376	1478.092896
120.082253	610.46167
129.068268	38.748127
130.066895	469.014099
131.080109	107.418907
132.081619	828.618164
133.06517	128.333557
134.583542	11.757874
144.081528	385.379517
146.096786	2563.345947
146.110413	45.965992
151.039505	141.357697
158.096725	339.291626
160.112045	248.161942
162.12793	4181.302246
172.111984	1061.42749
174.12735	4229.356445
179.07077	323.249969
186.128479	69.447914
187.136002	70.345535
202.157715	112.034088
203.164566	56.001251
207.066345	74.282547
230.190536	28222.267578
230.224594	18.093384
231.13002	22.436981
231.311539	27.516769
231.511719	13.344234
231.793777	17.09914
231.953461	13.123389
232.069763	12.87903
292.154694	211.142929
453.273407	177.952423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214780
PEPMASS=327.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etymemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3
INCHIAUX=USKHCLAXJXCWMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214780
SCANS=3297
37.678146	24.53738
42.045864	607.843994
42.049541	15.225379
44.060734	386.924194
55.061607	139.600281
56.056667	287.133331
57.077759	10.876306
57.987591	61.377201
58.062328	17.296301
58.072266	25479.367188
58.077312	30.664104
58.081646	235.550812
58.65181	26.089626
58.742344	11.088747
58.986961	18.375931
59.068272	60.289936
70.070107	174.092651
71.078087	459.692322
77.042282	37.846638
85.09156	592.43457
91.057274	55.74041
100.106323	16.278265
100.113991	8614.842773
100.123627	180.802261
109.010193	19.560003
131.086273	45.76366
144.082352	52.533913
167.073898	61.95068
179.068985	67.455154
179.074982	124.737785
180.080627	114.98983
192.084534	62.223011
193.087418	184.08934
199.043228	81.711296
207.105011	76.848381
208.103592	26.900541
208.112045	1334.022339
208.12851	38.663788
211.044708	187.389786
212.05275	224.252762
225.05838	122.763382
226.068527	77.34082
227.075592	562.816101
234.126221	44.069191
240.08429	3475.25293
241.07901	18.816902
248.14241	36.331039
249.147385	41.209526
249.155197	34.777771
253.083923	46.871403
253.092957	213.639221
282.13147	333.170074
327.182404	48.745026
327.190735	463.456512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214781
PEPMASS=379.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5S3JHR3VC1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1
INCHI=InChI=1S/C25H34N2O/c1-3-28-24-11-7-8-22(20-24)25(14-12-21(2)13-15-25)27-18-16-26(17-19-27)23-9-5-4-6-10-23/h4-11,20-21H,3,12-19H2,1-2H3
INCHIAUX=HKVWLCPNTJYNBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214781
SCANS=3298
39.035744	144.319916
41.050888	134.111237
44.060455	263.899811
53.047352	230.931366
53.998138	47.435566
55.025738	82.810509
55.062527	446.751495
56.056374	135.591446
58.07209	131.047668
65.046272	159.407608
67.059769	1722.869629
67.071373	59.93528
69.043411	35.39558
69.074913	702.465088
70.069916	184.378662
77.042854	704.618896
79.057755	2571.851562
79.066711	128.53244
81.07341	2963.270752
91.05661	3165.294189
93.072731	768.697998
95.050957	33.8564
95.087753	8902.87793
95.100868	103.686905
103.056305	124.205116
103.695877	22.447496
104.051613	76.156822
105.070808	912.848511
106.042252	68.520927
106.066696	229.860596
107.050636	7968.628906
107.059395	70.036575
107.087303	716.486084
109.066338	276.816284
115.056282	60.348694
118.065666	607.186707
120.081589	7160.363281
120.091644	168.227631
120.100731	79.09787
121.065254	869.079102
131.071381	65.137894
133.064941	2164.353516
133.075027	49.151909
135.044388	41.85318
135.080627	23029.453125
135.092667	175.351547
135.097687	82.452278
135.247055	23.778477
135.258224	25.774769
136.028503	31.115236
137.099106	55.912392
146.096207	296.184509
149.097168	1139.384399
161.09581	1021.515015
161.108078	281.393463
163.123016	10811.054688
164.135376	48.221928
175.113968	207.962311
189.127213	77.602501
217.158218	3191.293457
219.747925	19.29273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214782
PEPMASS=617.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GR100679 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CNC(=O)C1CCCCC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)C
INCHI=InChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)
INCHIAUX=IBHXDZADSPABSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214782
SCANS=3299
43.028366	29.69816
44.060047	315.208527
46.075146	163.342606
83.088234	166.881729
95.08699	43.918526
99.046181	16.18368
99.056755	273.011047
111.081902	140.765366
112.112625	212.760468
112.128036	18.805172
120.081505	1116.770264
130.065872	458.314423
132.081711	398.106476
140.109055	102.846413
142.064926	48.485661
159.091705	8354.483398
159.102753	91.327309
160.087555	53.466473
160.136963	11.664139
160.234848	10.138258
168.10144	930.027222
169.076447	23.52841
170.059906	117.287598
177.101959	52.810818
187.086151	377.326996
188.082565	62.477871
193.133514	340.91568
196.094803	22.545845
230.127213	355.668427
233.112625	32.449081
239.140366	525.865784
258.124298	515.795044
289.131714	31.028128
296.156281	86.197708
296.164581	52.813309
306.157043	73.091469
306.162384	82.504013
334.155884	60.509148
353.130432	10.23857
397.22522	376.842773
408.1922	28.366915
425.21582	125.182762
526.280579	47.545593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214783
PEPMASS=493.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL195121 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
INCHI=InChI=1S/C30H34F2N2O2/c1-21(2)24-5-6-25(30(35)28(19-24)36-3)20-33-15-4-16-34(18-17-33)29(22-7-11-26(31)12-8-22)23-9-13-27(32)14-10-23/h5-14,19,21,29H,4,15-18,20H2,1-3H3
INCHIAUX=FSPQPTIESJXFGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214783
SCANS=3300
70.069725	46.863644
82.067307	30.00032
91.056343	282.569
91.061615	24.577007
93.072472	31.680346
97.078194	110.753456
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100.583099	17.931971
105.071739	423.033905
107.049591	59.434841
116.062019	41.199669
117.071449	62.83292
131.084396	132.258881
133.101486	373.024628
137.096954	72.20945
141.068832	32.42556
144.057404	30.891386
148.088272	73.101967
149.060867	52.591518
159.079681	170.125366
163.112778	318.880554
174.09726	21.9986
183.052689	36.919094
183.061081	1408.786865
191.1064	1473.207764
191.118073	19.146984
191.125366	14.691369
192.117096	98.459763
201.051193	337.770355
201.060944	20.534916
203.066513	13237.240234
203.080124	34.508793
203.086975	58.557739
203.099167	45.935917
204.089188	14.408802
205.078613	17.34444
247.150787	39.013142
275.179108	82.976212
282.153046	56.614151
289.19281	292.4935
290.200989	10.23585
335.242798	32.09853
473.248749	27.162289
473.260803	205.119247
493.263489	112.800743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214784
PEPMASS=429.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83901-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1
INCHI=InChI=1S/C27H28N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h1,3-6,9-16,26H,2,7-8,17-19H2,(H,28,30)(H,31,32)
INCHIAUX=KLYSDWDGUUKBSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214784
SCANS=3301
55.061821	152.865005
56.05814	58.283375
65.045105	160.977448
73.086609	15.671975
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91.041679	14.717716
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103.056671	52.686436
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106.066414	13927.074219
106.07579	273.964813
106.434265	13.240137
106.468811	15.761567
106.800529	13.123684
107.051796	166.077728
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115.055031	234.734695
116.050453	175.784073
116.063713	55.991234
117.070702	906.202087
118.065872	763.229431
118.081795	71.238335
120.079628	187.829819
128.062973	92.105469
129.070694	539.108215
130.065582	2027.997559
130.074768	42.902718
131.073654	442.03064
135.044983	864.688171
141.067917	58.139519
143.072388	227.717712
144.080841	1724.737427
144.089447	52.305862
145.097931	39.133007
146.098114	53.562763
152.065338	85.373878
156.082245	55.017544
157.093994	28.23867
158.095062	105.327171
159.102905	196.455368
162.128616	515.917847
165.068466	152.628113
167.087036	84.782722
170.09491	30.749874
172.046051	12.953039
172.111237	1188.432617
194.094009	324.499908
206.095764	113.532295
207.104889	104.176285
222.127609	906.018005
248.143234	91.034241
250.148621	41.488918
250.158783	24171.320312
250.178268	154.318542
250.618271	14.908779
251.412827	19.659552
251.513474	56.667377
251.705475	15.95751
251.841507	13.516693
268.09726	169.835617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214785
PEPMASS=357.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O
INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214785
SCANS=3302
21.001392	83.0
23.579176	119.0
25.995287	100.0
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39.036793	78.0
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82.06884	6442.394531
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89.621925	88.0
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104.050713	95.0
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107.061485	802.0
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108.056656	121.0
108.069557	2498.743896
108.761429	95.0
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109.077042	7362.341797
109.085968	85.0
109.153229	63.0
109.747139	77.0
110.061668	2727.0
110.074013	91.0
111.105843	148.0
119.06086	918.0
120.044685	2211.0
121.076759	742.439819
122.047256	129.0
122.099312	136.0
123.017998	206.0
124.047211	128.0
124.075203	108.0
131.072586	119.0
134.061646	95.0
134.098007	136.0
136.038269	140.0
137.071533	1848.0
138.055191	120.0
138.069946	89.0
138.081024	72.0
147.068314	111.0
148.03891	610.0
148.07695	326.0
148.089066	131.0
148.113098	194.0
148.818146	114.0
150.042236	510.0
160.076523	85.0
161.454559	52.0
162.087799	67.0
164.099548	68.0
164.82666	63.0
165.065308	7996.0
173.108643	100.0
176.108749	178.0
192.121185	107.0
193.132965	15004.381836
193.379272	86.0
244.106979	70.0
245.168198	90.0
252.069931	80.0
357.190613	288.0
945.14856	108.0
1184.078003	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214786
PEPMASS=389.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rovatirelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C
INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)
INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214786
SCANS=3303
36.489609	11.0
43.029427	632.0
48.235916	20.0
49.792294	11.0
62.352951	11.0
62.991898	108.0
65.704948	11.0
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105.072067	95.0
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115.076027	126.0
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122.021233	88.0
123.081787	104.0
127.072319	123.0
135.487442	28.0
145.097931	92.0
149.554779	11.0
153.092224	122.0
155.029938	55.0
170.56601	11.0
174.402557	11.0
178.583893	11.0
187.105911	99.0
194.680984	11.0
195.095383	93.0
207.137253	11.0
216.122955	43.0
234.313171	11.0
253.093338	97.0
255.15892	86.0
260.824829	11.0
264.117432	90.0
266.145416	73.0
268.366394	11.0
276.041779	365.287994
276.04892	159.569138
276.370392	21.0
289.034668	63.0
335.4729	11.0
338.194	11.0
345.103119	59.0
389.118896	111.445946
415.612793	11.0
474.751984	11.0
492.811401	11.0
525.727051	20.0
612.671448	11.0
627.360229	11.0
667.67334	11.0
677.023926	20.0
678.332275	11.0
761.83197	11.0
768.836304	11.0
856.455078	11.0
891.164124	11.0
984.134949	11.0
1099.856689	11.0
1152.695312	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214787
PEPMASS=367.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rovatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C
INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)
INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214787
SCANS=3304
56.057266	482.675873
58.073071	116.907616
66.992798	22.015982
69.038269	79.009872
69.075417	392.290344
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82.032249	40.848724
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84.046906	384.782867
85.012421	137.456375
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110.006935	121.429146
111.027367	38.916851
112.022308	532.250549
112.066467	51.573303
123.07901	40.983425
124.020035	39.724823
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127.040909	55.256527
128.017578	382.531158
129.029831	40.873569
136.021225	18.632162
138.036957	208.744232
153.011597	324.556915
165.047272	824.929504
167.063675	587.909668
182.072739	23.101667
193.041779	418.11676
209.038635	465.280792
210.06926	633.780151
236.048721	60.766785
237.032455	192.393707
238.064117	52.207802
253.993256	32.149536
254.059235	3033.005127
255.066406	105.659706
255.075729	28.045197
282.054596	176.564392
367.209167	24.118208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214789
PEPMASS=385.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214789
SCANS=3306
43.0289	601.000977
53.046974	68.839729
57.040897	76.127312
61.020245	12.447858
69.038582	1174.188354
71.995331	31.926691
81.073303	58.967144
85.031509	9274.475586
85.041	143.377304
85.694466	17.103754
93.071472	34.45776
97.031479	1216.678955
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114.01355	133.822617
115.039948	662.366699
123.041138	72.232025
127.038605	295.507782
141.023407	5563.312012
157.050674	52.604988
169.017914	11869.858398
169.035049	166.159393
170.015625	134.636932
170.296265	19.170441
217.071396	428.133148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214790
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=879409-35-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O
INCHI=InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
INCHIAUX=UEFWDVMEDFCHGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214790
SCANS=3307
42.045887	243.88472
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55.062225	2556.922607
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56.056892	1977.92749
57.041119	250.832458
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66.053116	103.71489
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101.062035	135.778595
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106.065811	149.931854
118.0653	390.006897
126.091881	565.619141
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167.04892	75.704384
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194.059769	3506.52002
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223.086777	129.217361
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362.187042	75.629196
380.196899	3905.463135
380.212921	193.745728
381.221313	29.054976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214791
PEPMASS=405.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloxypendyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1
INCHI=InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2
INCHIAUX=VBTNUSHFBRTASB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214791
SCANS=3308
42.045849	57.444572
43.030182	41.201355
46.074539	41.213955
56.0574	83.783432
70.059906	52.365993
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84.083855	147.680435
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100.077408	1516.035645
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141.138	37.55909
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168.069717	53.359879
171.149109	1372.347656
171.160812	45.994568
199.033585	73.89373
204.039505	59.695019
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212.039658	71.179565
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234.001312	673.932129
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247.009171	6716.525391
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248.303818	12.150093
249.00531	1160.025391
249.019211	66.881897
274.9953	31.978163
275.040283	21124.404297
275.05661	44.677895
275.062103	180.950806
276.101074	20.224993
276.560394	21.491026
277.053162	85.708611
277.496887	17.618544
405.152008	485.324493
406.138885	81.663185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214792
PEPMASS=401.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214792
SCANS=3309
42.046032	134.957352
43.06583	72.271393
44.060535	134.722687
45.043999	673.739746
54.042488	75.342384
56.057049	1107.368774
58.071842	333.927887
67.047424	98.278145
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84.084099	754.436584
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88.078423	577.91571
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100.077606	5643.528809
102.091377	83.367302
106.06768	27.647606
108.080566	108.023293
110.09906	238.342255
111.092636	744.236694
112.075951	83.001907
113.110153	75.990479
115.055031	178.417572
123.091911	123.957108
124.100204	156.118835
125.018837	22.165287
126.081589	38.627098
127.0877	232.994324
127.121231	87.261459
128.063202	411.858246
128.095322	2347.804199
130.079025	150.459427
137.015991	34.30122
137.10817	211.744537
139.123459	3424.428223
140.134918	176.516083
141.102768	245.368958
142.10997	332.764465
143.122482	72.325226
149.015549	72.853523
152.131073	60.015888
159.034988	30.992897
162.02182	131.256912
169.134827	372.714264
192.984344	45.45528
194.984344	49.152
202.077332	116.724953
203.085388	558.88623
210.049484	88.706451
221.041641	1650.666016
231.002625	3032.268555
232.000214	25.59918
232.999496	599.69397
234.05011	182.656128
235.056412	1362.030884
236.064896	2413.749023
237.04985	39.245522
238.054794	567.474182
245.017288	184.487228
245.024826	27.501308
256.011841	427.922668
259.032471	180.114731
269.017731	62.402821
271.015289	69.878899
271.034088	5425.462891
272.0401	239.897949
273.024475	39.32333
273.033386	944.613708
273.049713	2505.877441
275.043976	465.507477
275.050812	34.713875
297.049835	53.602409
328.091614	769.797302
328.105469	30.497871
355.102295	46.767445
356.110504	2204.426025
370.128326	95.971703
401.145386	5531.925781
401.165771	156.786331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214793
PEPMASS=409.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icomethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214793
SCANS=3310
43.028481	125.353401
77.042305	159.889847
79.025093	66.095879
79.057465	94.860519
81.073013	139.069107
83.052368	42.927582
91.055832	351.097382
95.051071	78.48291
95.086937	48.992729
97.066765	23.361282
105.071533	562.796631
107.05011	49.912369
107.085999	283.184479
115.055244	45.470016
119.086479	431.360382
121.06591	882.004883
123.08213	110.733528
129.070053	69.656166
132.057053	94.396614
135.080994	207.790619
145.101715	91.143211
147.080734	900.609253
151.077133	110.206909
161.096512	317.335205
170.072708	31.415775
171.076889	139.264496
172.090363	83.61277
180.096863	42.109123
181.102829	89.222374
199.110641	66.245659
205.104126	51.17178
208.088699	130.150406
213.124863	59.410553
223.112	119.091286
225.125534	85.811958
227.146744	74.745697
237.12413	214.471359
239.141678	316.967682
261.164856	40.599934
267.17514	80.868126
273.103302	65.208763
276.149841	61.87278
277.158661	300.596313
279.173187	348.367798
281.152527	55.546608
291.170319	41.382538
295.170532	109.632866
355.196594	77.422028
391.168518	82.779755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214794
PEPMASS=395.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflucortolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3
INCHIAUX=OGPWIDANBSLJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214794
SCANS=3311
43.029167	64.576363
55.062237	104.607735
67.060173	61.332867
69.039482	48.430477
77.043846	42.920471
79.058601	95.464027
81.078888	45.095856
83.052368	22.689447
91.056511	161.827087
93.072021	154.625702
95.051651	25.9848
95.087906	69.891556
101.060806	28.858696
103.053482	60.320259
105.071747	152.12851
107.050667	52.830723
107.087524	246.538422
109.046951	13.841433
109.06646	44.202454
109.103355	141.249847
111.063484	22.031237
115.054367	139.97522
115.077492	65.805145
117.070244	115.508842
119.085144	90.312363
121.065292	1570.016479
122.104523	27.210718
125.059105	66.7276
128.062424	58.919792
131.085815	123.94323
134.104691	42.122314
135.081116	91.752632
141.073257	63.720036
145.064041	87.900894
145.100037	72.292297
147.081329	183.90686
153.091949	29.99334
159.081421	204.552917
159.117508	21.303707
163.110077	46.764164
171.080963	241.217087
183.074417	29.609255
183.079926	56.024963
185.09613	134.496506
187.076279	45.193886
187.113358	47.427376
190.076645	43.007549
190.110535	46.221928
203.086212	37.672565
209.094879	25.432468
211.112701	34.210194
230.108109	45.192955
235.114716	51.16708
237.131348	39.326206
240.09314	30.831419
247.108246	26.550455
249.125534	58.71904
253.124542	92.885941
255.11795	58.60923
260.119598	63.10638
262.134491	74.826607
263.161102	16.658815
275.144592	29.381504
276.152008	47.396469
279.178497	32.643158
286.130188	78.338493
337.17807	19.392878
338.182434	38.854008
357.191467	26.375126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214795
PEPMASS=351.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1
INCHI=InChI=1S/C21H19FN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-5,10-14H,6-9H2,(H,25,26)
INCHIAUX=XWVBOPKUSVZZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214795
SCANS=3312
67.059799	66.713043
77.041946	101.722198
79.058304	275.945679
81.072876	276.760193
91.057274	265.907013
116.050087	281.03183
118.066055	42.880852
128.062134	25.529137
129.044815	102.940941
131.062469	45.585602
142.065018	53.987408
143.060318	282.283386
155.060791	74.221512
156.068726	79.021355
156.078323	24.440718
165.066696	35.678921
167.059784	46.207539
168.067688	115.229561
168.076736	113.93177
180.076431	166.183029
181.075577	271.279724
192.079559	25.828482
193.085236	84.622772
194.097046	36.074142
205.080872	41.266235
209.107834	209.504791
210.070175	163.530579
212.07312	77.796692
224.076233	112.235062
225.083481	38.108475
231.09198	53.812965
235.084229	37.947994
237.082367	91.90583
238.090607	287.647064
243.091461	63.821209
248.089233	50.746063
251.097061	463.823792
255.113083	42.803699
262.090851	74.789017
263.096008	597.701599
266.119781	63.561047
275.10022	55.012806
276.10675	52.529713
277.113403	258.765228
289.117035	81.339561
305.135071	181.51265
305.145508	1255.609863
331.143219	142.980499
332.14856	71.945007
333.135406	44.809711
350.139771	46.153126
351.127625	105.960236
351.150696	30571.876953
351.174164	93.019295
351.341705	35.393501
352.178558	35.218403
352.492157	22.530533
352.775818	13.060665
353.055328	13.932456
353.13205	37.526329
353.150177	162.76297
353.24353	19.491304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214796
PEPMASS=441.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214796
SCANS=3313
43.029259	27.393299
67.06044	31.162891
69.038597	22.519627
79.058601	20.988808
85.030869	11.549449
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97.067642	27.79563
109.066826	11.968567
123.042847	18.941883
123.079742	18.372559
137.058212	44.843884
137.097931	15.797755
153.091324	25.627424
251.161865	19.686155
309.116455	26.364555
439.231262	20.166878
441.076752	24.922539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214797
PEPMASS=419.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214797
SCANS=3314
107.030647	161.923203
122.075706	23.280054
123.081795	50.901524
143.006241	5057.922363
143.017899	33.220486
145.002914	703.768738
261.103088	42.03503
401.082031	22.434065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214798
PEPMASS=339.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1165910-22-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1
INCHI=InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2
INCHIAUX=OPSIVAKKLQRWKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214798
SCANS=3315
156.066071	134.312836
185.044846	203.624603
199.047516	166.579269
220.079971	98.530746
239.076965	90.001068
279.038696	93.655884
321.081787	123.748665
339.094208	298.801544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214799
PEPMASS=563.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCCCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
INCHIAUX=UXXQOJXBIDBUAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214799
SCANS=3316
70.065964	106.324554
96.082047	84.808754
98.09626	3968.81665
98.104713	44.421803
99.112022	12.562671
126.105881	72.283073
126.127693	19963.759766
126.13987	161.257751
127.148109	27.347988
563.339844	57.298031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214800
PEPMASS=382.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1ccc(N(C)C(CN2CCC(O)C2)c2ccccc2)cc1
INCHI=InChI=1S/C23H31N3O2/c1-3-14-24-23(28)19-9-11-20(12-10-19)25(2)22(18-7-5-4-6-8-18)17-26-15-13-21(27)16-26/h4-12,21-22,27H,3,13-17H2,1-2H3,(H,24,28)
INCHIAUX=FHFHNAQEPILWDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214800
SCANS=3317
33.544613	50.0
41.039661	113.0
42.047852	107.0
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53.040394	136.0
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90.045052	91.0
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103.054359	1451.0
104.065086	53.0
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105.060814	85.0
105.070374	8764.0
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105.483017	21.0
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106.064522	134.0
106.268425	42.0
115.054161	962.0
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162.092789	191.0
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170.096848	2507.869873
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190.136414	287.459503
190.162643	62.0
190.435638	32.0
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191.0495	44.0
191.114639	108.0
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191.557831	11.0
191.699142	15.0
191.755692	39.0
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192.014587	25.0
192.062469	37.0
192.086411	14.0
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208.028976	11.0
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255.158981	11.0
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293.877106	11.0
295.178986	56.0
316.548553	11.0
383.306	18.0
453.096619	12.0
483.684784	11.0
601.134888	11.0
909.914307	11.0
1050.544312	11.0
1121.0271	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214801
PEPMASS=359.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethoxanate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3
INCHIAUX=OOVJCSPCMCAXEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214801
SCANS=3318
42.035336	743.088684
44.050652	1628.468262
46.06572	56.811554
56.050488	435.52713
57.058086	820.417603
58.065029	67.401749
63.085732	10.00503
68.838821	48.544941
70.065239	2737.934326
72.070518	20.289429
72.081161	25174.787109
72.091972	202.9366
72.17585	25.76915
72.328484	10.964718
72.520317	27.400564
72.616997	20.605286
72.690987	24.774727
73.077339	183.906616
82.072937	35.657578
88.075264	77.678215
100.076164	156.589111
116.107101	3927.670166
116.116585	87.934761
116.126938	73.73819
116.954514	13.825169
117.105278	35.944908
194.094681	20.284216
198.037369	3757.189209
199.04567	163.946411
226.066696	49.335419
270.058319	2665.029541
359.142181	1214.291748
360.142944	41.764858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214802
PEPMASS=405.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloxypendyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2ncc(Cl)c3)CC1
INCHI=InChI=1S/C20H25ClN4OS/c21-16-14-19-20(22-15-16)25(17-4-1-2-5-18(17)27-19)7-3-6-23-8-10-24(11-9-23)12-13-26/h1-2,4-5,14-15,26H,3,6-13H2
INCHIAUX=VBTNUSHFBRTASB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214802
SCANS=3319
43.019272	23.987904
45.035107	34.562229
58.065598	66.049072
70.06543	894.340942
84.0821	30.032099
97.065826	18.579138
97.0755	133.360641
98.083298	702.054138
98.097824	150.305588
100.075424	971.296204
112.097946	68.680328
126.115562	82.695152
128.09317	82.619576
143.118103	1080.742798
158.975494	22.444023
168.068161	53.496552
171.149124	824.585327
212.041565	205.922638
214.030518	74.417397
215.037537	675.63385
226.048889	36.320335
234.002136	688.629333
235.724228	20.264088
240.07222	734.835449
242.066025	17.352951
243.069489	149.493454
247.009521	4815.881348
247.023087	53.034161
247.032791	72.756699
248.993393	29.74794
249.005859	853.624695
275.016968	68.282745
275.027374	45.061157
275.040436	15825.672852
275.062347	35.991047
275.997803	19.353045
276.035858	25.274832
276.331238	18.608437
405.15274	354.219696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214803
PEPMASS=577.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bafetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2nccc(-c3cncnc3)n2)cc(NC(=O)c2cc(C(F)(F)F)c(CN3CCC(N(C)C)C3)cc2)cc1
INCHI=InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)
INCHIAUX=ZGBAJMQHJDFTQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214803
SCANS=3320
58.065491	374.030212
69.058807	81.051964
72.081161	95.407524
86.084129	1417.750732
159.038879	80.297295
165.086868	98.948921
174.034607	40.593822
254.075455	58.642738
254.083832	63.711777
404.13678	79.491196
423.138062	242.248383
443.142029	330.190125
463.149689	1147.460571
467.165283	28.222589
492.173706	459.97583
532.2052	1172.054443
532.229187	46.145302
533.667664	13.970529
577.263367	781.174866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214804
PEPMASS=441.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2)oc1=O
INCHI=InChI=1S/C25H29ClN2O3/c1-18-19(2)25(29)31-24-16-22(8-9-23(18)24)30-15-3-10-27-11-13-28(14-12-27)17-20-4-6-21(26)7-5-20/h4-9,16H,3,10-15,17H2,1-2H3
INCHIAUX=USCSJAIWXWYTEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214804
SCANS=3321
44.051266	282.936859
56.050396	553.440002
58.06583	2434.238037
70.065376	1685.360718
72.081451	118.733368
82.064781	141.494843
83.061104	508.014984
84.068481	2087.779541
84.080978	399.009949
84.085785	65.433228
86.096024	104.83181
89.038345	108.986679
96.081955	228.826065
97.076561	280.757965
98.096413	154.665863
98.999992	213.571045
99.091797	3336.24585
99.104156	108.311775
100.109512	69.858711
117.06987	29.533304
125.015289	22057.40625
125.02816	100.076385
125.037857	47.99749
125.107536	631.384033
126.046227	41.291847
126.490204	17.562307
127.012062	2819.511963
127.123306	912.115906
147.079498	88.471397
215.116745	51.843254
223.095047	77.457077
231.100845	125.173286
251.130386	615.932312
253.127792	134.650879
260.130829	27.504322
274.143951	1299.811279
286.150116	45.456516
314.16272	170.548309
315.170074	2177.145508
405.215912	98.805305
441.193512	3431.685791
442.212952	159.045212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214805
PEPMASS=453.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repaglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)O)ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)c1
INCHI=InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
INCHIAUX=FAEKWTJYAYMJKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214805
SCANS=3322
41.040115	121.747681
43.05566	367.647095
44.050529	673.957886
55.055962	91.031189
57.070847	256.31897
67.054871	26.482874
69.07077	374.483582
77.037941	70.950768
86.096664	10471.775391
86.105461	241.61528
86.815796	10.084052
87.093407	84.081032
91.054993	552.658264
94.066246	88.228386
95.085052	57.56366
105.033104	234.495682
105.069382	69.348923
106.064812	1171.334839
106.071159	98.697639
107.048965	151.22998
108.081314	131.441711
117.057426	292.891998
118.065048	2060.976562
119.031914	19.199314
119.076118	39.360497
120.080414	486.010925
123.043556	215.651688
130.064728	831.39386
130.076752	30.74778
132.080368	1201.383667
134.0961	21.650343
144.079239	581.62915
145.088409	260.355927
146.096375	2912.300537
151.03801	195.95816
151.076492	62.303299
158.0961	555.936279
161.115982	194.25563
162.127625	4277.512695
162.142624	95.398193
172.113068	871.94989
173.121841	143.923615
174.127716	5882.935059
174.141266	111.639832
175.652069	22.291185
179.070618	648.472961
184.112762	24.014168
186.130005	86.038803
187.135376	192.784378
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202.160187	132.024551
207.067688	135.934143
230.076691	18.00589
230.172562	32.329353
230.190445	30474.892578
230.209534	211.680618
230.230164	29.279613
231.020538	16.981073
231.18132	50.819633
231.705627	14.051548
232.14682	11.28924
232.295151	10.749558
292.154785	231.941406
453.272125	125.093018
453.27655	32.547749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214806
PEPMASS=327.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etymemazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3
INCHIAUX=USKHCLAXJXCWMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214806
SCANS=3323
42.035549	817.675293
44.050877	350.4729
55.055107	69.441895
56.051289	365.697632
58.065769	27900.341797
58.07523	138.543182
58.742268	16.695457
58.818958	10.172601
58.932255	17.420568
70.065224	179.577759
71.073761	376.125336
84.081291	185.506714
85.089516	524.588196
93.070122	37.119884
100.112206	11122.19043
100.122681	116.445015
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100.984032	10.461813
179.073074	80.576302
180.081711	88.437225
185.041885	35.040794
192.074402	69.841805
192.07988	60.21603
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224.05246	57.11544
225.062836	204.20668
227.076004	816.980774
227.090912	39.326733
230.079193	34.891628
238.070236	59.370831
240.084244	3316.082764
240.097336	129.174606
242.079956	80.14296
249.149277	123.096947
253.09137	533.86908
282.126617	60.979004
282.13266	346.686188
327.188477	338.353088
327.193695	19.158777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214807
PEPMASS=379.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5S3JHR3VC1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1
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INCHIAUX=HKVWLCPNTJYNBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214807
SCANS=3324
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215.796478	24.897377
217.158661	3361.318359
217.177582	35.407494
218.170868	86.232742
321.196014	11.726748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214808
PEPMASS=493.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL195121 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)ccc(CN2CCCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
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INCHIAUX=FSPQPTIESJXFGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214808
SCANS=3325
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275.173584	101.14463
289.188904	468.439941
473.255859	215.762604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214809
PEPMASS=429.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83901-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccccc1)c1ccccc1N1CCCCC1
INCHI=InChI=1S/C27H28N2O3/c30-25(19-20-13-15-22(16-14-20)27(31)32)28-26(21-9-3-1-4-10-21)23-11-5-6-12-24(23)29-17-7-2-8-18-29/h1,3-6,9-16,26H,2,7-8,17-19H2,(H,28,30)(H,31,32)
INCHIAUX=KLYSDWDGUUKBSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214809
SCANS=3326
55.055004	378.422943
65.039253	89.131058
69.07151	44.078003
77.038895	120.275642
79.054192	1232.289795
79.487549	11.885955
84.078423	57.494213
91.03437	12.822692
91.054543	5325.861328
91.064415	102.228928
103.054688	245.962006
104.048744	152.801422
105.069565	1137.411499
105.075912	69.557861
106.064964	16002.31543
106.075768	157.237808
106.079941	43.349792
107.049118	195.864243
115.053841	209.443069
117.057487	303.889191
117.069458	1308.875122
118.07106	80.045204
120.081459	77.867668
129.069916	474.856384
130.064758	2828.481201
131.086761	61.862244
132.08107	93.397461
135.044418	898.266541
143.073349	197.428329
144.080566	2640.882812
145.100174	130.589096
157.089066	126.312706
158.096512	401.888397
162.128067	1075.823242
165.069183	121.198021
167.084641	54.219444
170.096649	43.834373
172.112518	1284.584595
172.122345	38.866714
182.095688	59.614838
193.093399	30.55192
194.092773	50.454613
194.096863	224.037659
194.105988	32.068855
196.109024	62.954475
206.096054	117.005806
207.106033	46.652107
208.110535	46.854687
222.127853	1366.783081
222.148376	29.141491
250.118317	27.196651
250.159012	27021.425781
250.176025	244.835541
251.381042	23.313156
251.47937	10.52318
251.97226	19.570408
268.09726	183.660645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214810
PEPMASS=268.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prinomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cccc1C(=O)C(C#N)C(=O)Nc1ccccc1
INCHI=InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20)
INCHIAUX=KBQUAIAGRLAZGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214810
SCANS=3327
53.039577	713.620605
65.038353	169.018982
67.042336	42.619816
68.013794	386.653534
77.038727	1072.892822
79.053627	84.945686
80.04985	823.083679
81.069687	112.000488
82.065163	954.480225
90.033455	109.721245
92.049469	490.007935
93.991295	92.685738
94.064919	224.841248
95.085503	22.796385
104.049507	123.260704
105.043304	123.470078
106.063469	69.042221
108.04454	2948.328369
109.100983	49.495922
114.033531	1927.15332
120.043953	401.992401
131.060013	76.028687
132.042984	63.250679
141.045776	280.342834
144.045151	114.075478
144.094482	46.802269
169.039612	1197.177002
178.050903	12.300062
187.049927	1531.105469
187.057648	82.735413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214811
PEPMASS=357.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NCC=CCOc2nccc(CN3CCCCC3)c2)c(=O)c1=O
INCHI=InChI=1S/C19H24N4O3/c20-16-17(19(25)18(16)24)22-7-2-5-11-26-15-12-14(6-8-21-15)13-23-9-3-1-4-10-23/h2,5-6,8,12,22H,1,3-4,7,9-11,13,20H2
INCHIAUX=XMDYZASWLGWIPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214811
SCANS=3328
55.055141	1860.823242
67.029968	511.492615
68.049751	1470.429077
70.065239	10481.987305
80.049492	2597.397217
82.065659	5488.708984
84.0812	5656.208008
92.049675	12392.892578
94.065048	1594.736572
96.04438	8768.049805
98.096397	19674.802734
109.075935	7686.570312
110.060074	3120.251709
119.061165	773.427612
120.043884	3388.091797
133.086899	283.770905
148.040634	542.836731
165.065903	9216.330078
193.133133	21244.154297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214812
PEPMASS=367.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rovatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C
INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)
INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214812
SCANS=3329
56.013645	81.0
56.050091	137.0
60.498459	11.0
69.069534	116.0
69.078667	127.0
84.045471	98.0
86.096642	919.896484
86.100586	287.103485
86.111229	133.0
86.550476	12.0
93.044365	75.0
98.006737	150.0
98.019173	106.0
100.021332	1245.0
100.029037	120.0
107.8806	29.0
111.013908	76.0
112.021446	208.0
123.44017	102.0
124.020187	157.0
127.032425	1677.0
128.0159	234.0
133.017532	11.0
134.981049	120.0
135.116119	141.0
138.038177	127.0
145.103333	125.0
148.021957	101.0
165.047577	361.0
167.060272	88.0
167.06636	88.0
181.010056	87.0
184.069931	124.0
193.045731	297.0
194.990219	74.0
209.037872	454.0
210.07045	311.0
210.724289	13.0
211.01622	108.0
213.044754	40.0
231.050262	67.0
236.048355	135.0
244.094788	71.0
254.058121	847.075317
282.052155	208.0
300.192108	66.0
335.731812	11.0
560.042236	11.0
797.060547	11.0
869.624939	11.0
1123.82666	11.0
1189.829712	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214813
PEPMASS=389.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rovatirelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(=O)NC1C(=O)NC(Cc1cscn1)C(=O)N1CCCC1C
INCHI=InChI=1S/C16H22N4O4S/c1-9-4-3-5-20(9)15(22)12(6-11-7-25-8-17-11)18-14(21)13-10(2)24-16(23)19-13/h7-10,12-13H,3-6H2,1-2H3,(H,18,21)(H,19,23)
INCHIAUX=WTXWDXWZGJGIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214813
SCANS=3330
43.018818	63.958397
81.070572	130.626846
109.064896	102.787971
111.046455	63.036316
113.058487	59.263702
123.040894	135.184448
389.125977	75.863785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214814
PEPMASS=385.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214814
SCANS=3331
25.206587	11.0
25.361355	11.0
29.698689	11.0
41.039661	107.0
43.019016	1263.0
43.029121	75.0
46.098415	11.0
57.033821	97.0
61.028564	100.0
67.017471	81.0
69.033943	634.0
70.471909	70.0
72.081589	112.0
73.028748	84.0
79.348549	111.0
85.028488	8556.0
85.034561	354.309845
85.590256	29.0
85.819984	24.0
85.914589	23.0
86.022346	17.0
86.159332	12.0
87.045044	94.0
88.50766	11.0
88.5653	78.0
97.028473	1404.317749
97.052361	209.0
99.001434	504.0
114.010429	312.0
115.037842	234.0
124.815536	11.0
127.03817	970.0
135.185501	11.0
141.022827	5557.0
141.038116	23.0
141.562729	12.0
142.108917	11.0
142.165085	11.0
161.073563	11.0
169.017883	11153.952148
169.807938	11.0
170.012085	347.224121
170.51886	48.0
170.629639	26.0
217.070786	157.0
245.950943	11.0
528.591064	11.0
646.506592	11.0
951.774963	11.0
1012.269653	11.0
1064.708862	103.0
1122.226562	11.0
1142.459106	11.0
1271.239014	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214815
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=879409-35-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CN1CCN(C2=Nc3ccccc3Oc3ccccc23)CC1)C(=O)O
INCHI=InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)
INCHIAUX=UEFWDVMEDFCHGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214815
SCANS=3332
42.035698	268.177063
43.054878	124.283485
53.039608	38.170567
55.055138	1877.550049
55.063267	122.0653
56.050201	1986.832397
57.034599	141.853455
59.049889	158.465714
65.039085	101.711372
69.069855	165.460083
70.066078	1211.947021
71.060379	188.166183
71.084991	72.608353
73.064987	180.93222
77.039017	92.522202
79.054657	257.408295
80.049751	188.60553
81.069595	218.505661
82.06498	1069.569214
82.06881	284.611877
83.049339	119.434471
84.068741	128.690125
93.056419	209.564224
97.076073	175.135437
97.100861	506.042297
98.096512	6088.310059
98.102928	164.037613
98.108589	59.450344
101.059776	542.69928
104.049576	334.225494
105.069046	79.807137
106.064728	187.099777
107.049179	101.31218
115.053528	273.823669
117.055168	73.234238
118.065109	554.313416
124.109482	88.956985
126.091141	577.779358
128.049637	72.683899
130.064316	148.240875
139.053162	623.753479
140.049438	228.096344
144.101425	713.145386
164.0466	52.742504
166.064453	2764.426514
167.06102	70.79332
168.081512	97.423531
169.074692	96.517052
170.117889	1614.121094
171.087143	31.142696
171.093613	55.514217
171.111694	824.041077
180.081497	86.791084
193.051773	192.707321
194.05954	3993.432617
194.073807	62.936096
194.09494	82.359024
195.072495	16.489208
196.076431	718.121704
197.092758	51.600971
209.105911	125.46978
210.080276	92.39579
210.090942	153.713409
211.085999	1270.506592
211.094376	59.708847
220.075089	38.631046
235.087738	135.959076
237.102554	44695.078125
237.120529	287.32724
237.130737	15.536245
237.550751	48.022205
237.976151	33.162743
248.09111	21.247601
263.117828	10854.348633
263.1315	157.549683
264.116455	26.499264
265.135773	125.111504
292.137177	16.158594
292.144623	1747.698364
337.154938	35.242367
380.196594	3723.913574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214816
PEPMASS=401.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214816
SCANS=3333
42.034729	108.199219
45.034908	366.013489
54.034527	203.162308
56.050388	870.408691
58.065624	445.371826
67.053635	99.588753
68.049889	1055.071289
70.06514	1759.009033
70.072205	78.426178
72.044258	161.722794
72.082161	261.65155
74.060501	410.193115
81.057236	131.017685
82.065163	1992.949829
83.060715	277.110596
84.080605	510.332306
86.061081	63.407761
86.096283	148.727692
88.075729	280.718048
94.065857	258.631104
96.080856	981.695007
96.09288	114.464287
97.07605	4297.770996
97.088181	261.667114
98.059044	207.456619
98.084282	277.92627
100.075661	5304.710938
102.09111	139.808868
103.054451	175.150085
110.097687	173.483963
111.091454	627.57489
123.090843	210.34494
124.099129	235.406754
126.089394	15.854074
127.086258	421.147705
128.063049	369.346649
128.094223	2755.686768
137.108383	52.042088
139.123199	3127.755127
141.10202	511.020447
142.097931	82.597778
143.117538	572.796143
149.014236	72.737961
151.121674	63.169056
169.13356	312.273956
202.076843	270.329285
210.050491	231.555099
221.042618	1205.666992
223.050797	57.000324
231.003128	2799.155273
231.01236	257.22348
231.029175	69.987206
232.999725	553.850525
234.040665	17.208763
234.050568	219.966385
235.058441	1253.686035
236.064804	2117.550293
238.054642	1019.247253
256.009674	183.876892
258.005585	109.973442
259.036438	81.844162
269.017761	47.082111
270.969513	49.095978
271.034698	4988.585449
271.054077	44.895752
273.030548	1214.376343
273.049927	1859.241211
328.092865	396.394318
330.08313	60.714928
356.111115	1759.321045
401.14447	4577.183594
401.182343	78.581123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214817
PEPMASS=409.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icomethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214817
SCANS=3334
43.019901	280.562653
55.055443	84.162354
57.033367	138.814804
67.053719	119.673965
71.0494	191.804123
77.03801	195.842178
79.054153	214.615311
81.071114	115.218216
83.050247	88.093178
91.053879	798.472656
93.069817	257.294586
95.083672	134.454849
95.088669	36.583443
97.064095	36.083572
103.053482	118.258583
105.069931	354.405396
107.048737	193.095795
107.085159	545.754028
109.064713	133.350266
109.100731	151.307892
115.055458	102.48101
117.054581	34.888855
117.07016	256.411469
119.086761	398.53949
121.064354	1673.649536
121.103691	48.758171
123.081154	172.91008
125.059555	54.097885
125.095177	61.265823
128.063232	45.845345
131.085251	213.690094
132.055008	113.395332
132.060211	61.062172
135.08078	989.374634
137.097656	55.131714
141.067215	54.391655
141.072205	28.333508
143.085327	227.088928
145.065155	155.916397
145.101562	126.620865
147.080353	1835.718384
147.095596	16.823723
149.095734	124.683365
151.075684	140.046783
153.091354	80.217606
155.085876	75.057831
157.06749	54.36433
157.10112	106.156853
159.080948	335.479645
161.096634	327.429352
163.076981	93.285172
170.071304	23.207775
171.081772	615.859192
171.114746	58.793835
173.096481	318.409912
177.089737	53.924942
181.06604	44.593063
181.101517	31.944754
182.073212	65.778221
183.092728	44.011425
185.096069	140.116394
187.113037	160.242783
194.106628	80.835709
195.085526	42.080788
197.09758	24.171612
201.127777	73.115677
207.114532	70.823524
209.053116	23.312017
209.094849	113.060875
209.098907	49.158047
211.110748	254.757034
215.104813	88.477104
219.118027	152.891525
221.094803	58.551022
221.13031	73.768852
222.103897	198.655182
223.110504	245.258408
223.115982	40.623737
224.11972	40.307568
226.131058	132.471283
227.144485	38.769848
234.103378	56.712154
234.135406	36.932323
237.126724	1069.126343
237.140625	68.96109
239.143616	623.367554
241.120193	90.03894
245.132385	51.08456
247.11293	41.878906
248.118744	70.872482
249.128906	125.662804
251.144104	110.137848
253.116898	37.821693
253.162567	24.944401
255.133377	38.1064
257.131927	33.378395
260.1185	116.793228
262.132629	211.920898
263.144196	370.510162
264.142975	44.082985
264.156738	38.478973
272.119446	58.050323
273.130127	65.401665
275.144501	89.040161
275.309143	13.530703
277.152466	118.483505
277.160034	279.875366
279.174377	492.213348
283.169006	17.024374
289.156067	182.312729
291.172119	111.68895
295.128784	11.150091
297.182617	127.675079
301.154083	41.973602
301.158722	76.647629
304.145355	46.010269
307.16745	194.263245
307.179932	39.97448
319.168884	203.462463
338.185272	32.511948
391.165436	61.193642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214818
PEPMASS=395.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflucortolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3
INCHIAUX=OGPWIDANBSLJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214818
SCANS=3335
43.018871	77.71109
55.055767	43.537964
55.060345	97.929176
67.053757	165.606003
69.033997	103.538391
69.070496	89.180206
73.045944	67.299438
77.039391	279.999481
79.055	196.307968
81.069382	24.749125
83.048927	139.701859
91.054474	697.216431
93.069939	415.393677
95.050034	103.356247
95.085762	340.65567
97.067429	32.030048
103.054497	73.054359
105.069893	568.662476
107.08654	471.396484
109.066734	58.913197
109.100456	466.919678
115.055756	135.64563
117.069946	86.754845
117.078987	61.38356
119.085335	276.218353
121.06443	3074.668457
121.071007	98.257195
121.100716	100.982452
123.059731	42.097561
123.07975	57.248032
125.074165	43.354523
128.064728	55.8843
129.070984	160.702438
131.085754	264.107361
133.06723	95.154663
133.101059	212.440933
135.08049	401.308075
137.096939	49.627052
139.092041	125.122658
141.069824	62.909683
143.084946	168.722458
144.057449	88.166328
145.064011	303.657593
145.101669	189.044418
147.080383	442.845978
150.100555	52.712906
153.069794	22.717209
153.091461	47.629856
159.082474	237.050583
159.091095	55.830196
161.059601	41.657043
165.070297	51.610271
165.090897	68.44931
169.063782	23.212511
171.0811	430.029816
173.096283	105.897324
179.085556	35.136944
181.103943	88.450478
183.07869	91.389679
185.096451	292.014954
187.076462	371.189636
189.108932	42.315079
191.084854	62.984821
195.112259	43.666458
195.118851	58.930523
196.086716	65.500214
199.111572	49.279961
203.106506	87.983521
205.10144	52.383133
208.088959	169.808365
212.072739	18.161581
213.08699	42.842182
219.116684	15.672229
221.094803	28.9324
222.104172	96.460754
223.112473	234.772354
235.113373	284.037933
237.120834	43.213108
237.128906	103.81601
241.120682	37.618275
245.098404	46.588097
247.145004	40.225883
248.118896	97.662315
251.107712	54.601559
253.121124	70.555466
260.118744	29.684467
263.140656	88.339828
263.147766	55.689209
272.120483	41.283127
275.143616	82.255936
277.159576	256.580231
279.166016	33.338276
279.173645	150.423615
286.135132	40.66378
293.155975	42.144127
301.158051	48.119576
337.179993	45.721889
340.180511	41.545101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214819
PEPMASS=351.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[8-(3-fluorophenyl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxylic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCC(c2nc(-c3cc(F)ccc3)c3ncccc3c2)CC1
INCHI=InChI=1S/C21H19FN2O2/c22-17-5-1-3-15(11-17)20-19-16(4-2-10-23-19)12-18(24-20)13-6-8-14(9-7-13)21(25)26/h1-5,10-14H,6-9H2,(H,25,26)
INCHIAUX=XWVBOPKUSVZZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214819
SCANS=3336
26.161581	11.0
41.041676	21.0
142.050873	124.0
156.069962	98.0
194.076752	133.0
194.08989	123.0
251.100937	66.0
266.124969	115.0
268.721588	11.0
317.756897	11.0
351.150208	1055.746094
351.172058	48.0
353.625092	31.0
354.55603	11.0
834.34436	11.0
947.18689	20.0
988.464294	11.0
996.996033	11.0
1292.874878	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214820
PEPMASS=419.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214820
SCANS=3337
107.028587	402.409149
116.989151	49.478649
133.100876	25.493208
143.005692	12809.96875
143.016861	148.798325
143.986252	16.783964
145.003387	2137.151123
145.013092	31.400747
164.080551	50.590408
176.082565	42.467926
192.079254	67.792374
247.086014	46.3241
249.063431	47.121284
261.09671	26.056238
275.040405	29.896626
276.050903	11.542541
377.072723	79.635643
377.083923	77.549461
419.094238	27.280554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214821
PEPMASS=441.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3581701 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nn(-c2cccc(NC(C)=O)c2)c(=O)n(Cc2cc(F)c(Cl)cc2)c1=O
INCHI=InChI=1S/C19H16ClFN4O4/c1-11(26)22-13-4-3-5-14(9-13)25-19(28)24(18(27)17(23-25)29-2)10-12-6-7-15(20)16(21)8-12/h3-9H,10H2,1-2H3,(H,22,26)
INCHIAUX=ACUSBTRHNPGPSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214821
SCANS=3338
145.003403	29.600887
163.079666	18.390448
441.071869	42.227863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214822
PEPMASS=339.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1165910-22-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(C(F)(F)F)cc(N2CCCC2C(O)C(F)(F)F)cc1
INCHI=InChI=1S/C14H12F6N2O/c15-13(16,17)10-6-9(4-3-8(10)7-21)22-5-1-2-11(22)12(23)14(18,19)20/h3-4,6,11-12,23H,1-2,5H2
INCHIAUX=OPSIVAKKLQRWKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214822
SCANS=3339
73.047882	69.536568
151.020889	46.177338
185.042877	98.472603
199.046112	201.657928
213.077927	63.184315
220.079697	51.404793
239.0802	49.355049
240.088669	73.676254
281.051544	59.962807
321.081543	44.139729
339.092346	235.740234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214823
PEPMASS=327.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Promegestone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)CCC2C3CCC4=CC(=O)CCC4=C3CCC21C
INCHI=InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3
INCHIAUX=QFFCYTLOTYIJMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214823
SCANS=3340
41.040394	169.638443
43.019512	268.332642
55.018661	231.140381
55.055523	482.026825
57.034294	12079.594727
67.054955	1555.60791
77.039505	297.470032
79.054634	1007.25061
81.069504	1576.68457
83.049759	134.56572
91.054367	1824.533813
93.070198	1281.879272
95.085594	1802.24646
99.080048	201.070633
105.07045	2262.714355
107.049103	1853.643677
107.085747	1897.786255
109.06424	162.294785
109.101044	2846.948242
115.05513	434.626526
117.06971	1630.557373
119.048676	90.358566
119.084961	758.472717
121.063751	386.269928
121.100792	928.140076
123.116081	388.718018
128.060989	215.458115
129.069351	401.213104
131.086227	598.061707
132.057709	522.73291
133.064804	1806.08374
133.100784	1226.022095
135.080246	5990.244629
136.038834	110.411324
141.069443	338.960052
143.085083	336.202087
145.064453	441.075714
145.100052	552.106934
147.081146	605.83844
147.115723	440.141266
149.09642	177.78479
149.130981	409.665039
156.090683	90.084648
157.065231	106.562744
157.102219	169.521912
159.08078	1557.06189
159.117081	292.831573
161.095886	4815.395508
161.132065	333.7836
163.111984	1102.753784
165.128738	185.049774
169.099274	263.545746
173.09726	328.110413
173.133942	99.28286
175.112671	524.587463
185.095703	100.833679
187.111298	278.376434
199.111526	211.099548
201.16478	195.898361
203.14679	113.927269
215.143555	541.473877
226.13591	55.431297
229.155685	231.344559
238.168427	144.481079
242.158417	79.638451
252.154099	85.641434
252.185486	181.729065
253.19516	252.089554
256.180389	88.484055
269.189667	889.209778
271.20462	1578.736938
309.220398	494.347534
327.231201	3088.712402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214824
PEPMASS=332.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piroxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214824
SCANS=3341
24.815725	28.605608
42.034481	174.03038
44.049545	223.9711
50.01487	75.060547
51.022697	153.084259
53.039223	84.320183
58.029026	169.943283
65.03804	64.394852
77.038528	290.676453
77.919106	36.787354
78.0243	33.413147
78.03392	8186.991211
78.043289	45.495911
79.029747	22.097698
91.053795	86.147423
94.052193	147.980835
95.06031	20383.693359
95.070656	145.046906
95.076645	65.809517
95.847435	19.84016
95.881577	11.144566
96.043869	505.162903
96.056343	231.148544
96.078064	27.985846
97.010757	227.56218
104.02581	85.189247
105.033112	197.265228
105.044136	406.683044
107.057961	80.14959
109.01017	368.503113
109.015564	34.118107
117.056908	32.59037
118.066025	131.242889
121.039566	9402.200195
121.050903	35.682453
121.065262	38.355583
121.368973	29.460583
122.235817	24.261171
123.056648	100.163765
125.00589	130.126709
130.066071	68.520058
135.998093	65.765038
136.087524	207.254501
137.004654	148.817017
146.060013	70.905014
148.050308	172.281952
151.993652	59.641941
153.001053	502.814667
164.017349	126.409241
164.082458	961.40155
168.995316	359.706024
194.028976	30.131952
210.02182	419.636383
217.078735	29.850113
217.084595	38.990379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214825
PEPMASS=470.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C25H28ClN3O4/c1-32-23(30)17-29-24(18-7-5-8-19(26)15-18)27-22-10-9-20(16-21(22)25(29)31)33-14-6-13-28-11-3-2-4-12-28/h5,7-10,15-16H,2-4,6,11-14,17H2,1H3
INCHIAUX=ZMHQMVCRHNNQRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214825
SCANS=3342
41.038929	137.892532
42.034241	141.938751
44.05032	307.149689
55.016556	70.787476
55.05452	1301.239502
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56.053951	71.96582
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68.062317	47.671185
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70.069221	92.495338
72.081039	344.75293
79.055138	55.85548
83.072289	75.334457
84.08062	7270.803711
84.093285	41.382931
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96.080933	467.162262
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98.076843	36.373848
98.08873	33.324417
98.09642	40625.644531
98.107971	359.9953
98.191422	32.626377
98.384407	32.347404
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98.940361	23.338697
98.990517	11.611652
99.094177	130.184418
99.641586	27.093624
103.052742	128.674103
105.069847	331.360901
124.112358	456.23233
125.015228	95.613976
126.127602	9511.727539
126.140656	143.033249
126.146797	26.535095
126.185081	13.766677
133.061935	91.395844
142.122772	66.65448
150.010696	46.168289
152.02594	106.412239
161.06958	35.73315
182.036942	120.260307
210.032043	41.224987
214.039093	51.405029
250.074036	32.24408
270.068726	1312.185303
272.063934	209.166794
275.081848	137.854965
289.099792	65.143913
290.10553	3544.291992
296.032257	83.224998
297.042725	59.671074
325.072937	1040.338379
325.094116	71.361755
343.043701	33.721104
353.068115	1364.947998
355.063293	196.929276
357.062592	1007.702881
358.072723	84.314835
359.062347	180.411575
385.09549	1966.925659
387.109283	123.157883
410.163605	47.435982
440.152985	20.03923
468.167877	75.571854
469.172058	43.405384
470.184509	22793.945312
470.210297	115.795746
470.314911	15.390793
470.784882	29.41654
471.076782	12.113601
471.121674	13.489574
471.217957	24.311628
471.248169	20.438826
471.923828	12.46245
472.018768	13.162979
472.116882	24.424046
472.129608	28.01939
472.212799	49.366497
473.314545	15.083861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214826
PEPMASS=498.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenyl-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1
INCHI=InChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2
INCHIAUX=JAUARQFUHQYXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214826
SCANS=3343
44.04958	51.49448
54.034294	329.748749
56.049667	1183.91272
56.05555	89.441917
58.064796	74.622627
77.040207	71.160057
80.01123	37.869072
81.04454	10719.280273
81.730019	15.42243
82.041412	132.658508
83.061005	77.128365
91.053696	82.683594
93.032921	44.313309
93.043549	42.616146
95.059875	406.621155
96.055336	200.075668
108.054703	156.845001
108.066589	121.40522
110.071945	179.867233
118.064514	130.721848
122.070587	598.940979
133.090393	98.204247
136.051651	46.970993
136.085999	354.495026
139.016754	73.777435
140.026062	245.333359
140.048965	63.614208
141.067902	172.679581
142.022629	78.154648
152.025162	115.232559
152.0625	248.428238
153.059998	74.447716
153.069489	2254.981201
153.081055	71.51506
154.040848	596.657166
158.08165	67.72963
164.025467	79.479393
164.043365	41.514507
165.07048	123.818771
166.003754	188.257568
166.042557	142.702347
167.057175	56.463303
167.06427	10.160364
168.05835	398.57608
168.066086	43.168671
178.039413	64.729233
178.063065	74.370842
180.081146	513.631104
181.052414	1195.459351
181.064133	427.680084
182.036514	207.823624
182.060577	65.935944
183.049377	75.713928
190.064468	825.598328
193.052048	1133.184082
195.068573	2435.586182
195.079956	139.880936
197.064133	202.836304
206.046371	52.254032
206.058258	226.713806
208.075653	7175.056152
208.085678	228.682968
209.047592	2251.979736
209.065323	37.704548
209.085922	65.203728
210.047333	170.037552
211.061859	139.89801
223.062424	623.659851
225.059067	265.545868
237.102371	40.103271
249.103149	15.384204
251.116577	281.930695
261.091583	558.077515
261.106049	31.418459
263.086456	58.085968
263.118683	52.540989
275.068817	41.170292
276.113586	880.504883
279.111786	257.599213
288.112854	1467.807617
288.127045	106.403267
289.07959	99.08786
289.086487	635.163818
290.126923	24.462734
290.130493	12.758622
291.080719	137.955276
291.100861	46.692585
347.094818	24.308983
359.094757	249.696182
361.110077	396.01004
361.128174	66.80545
373.110413	193.764542
390.136597	1283.748291
391.144958	60.683159
418.131989	1505.768311
420.125092	27.081203
498.172333	795.660095
500.158234	201.79306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214827
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xanoxic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O
INCHI=InChI=1S/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)
INCHIAUX=NYKPKXPWOWUPJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214827
SCANS=3344
65.038933	123.747849
77.039085	177.450165
92.025352	116.695946
107.013779	74.379723
115.054779	78.856674
121.02961	43.561718
121.064552	29.732023
127.053528	151.147842
128.061066	359.379425
136.01239	13.717353
139.052689	323.404877
155.048462	195.722931
157.064072	243.154663
157.069397	89.89666
168.057495	80.642548
183.041855	28.811298
184.05014	66.002518
185.060257	212.999512
211.040146	34.413738
212.047791	133.478592
213.05394	1031.454346
229.049713	24.641783
239.035416	177.390656
257.044312	3525.76123
257.062653	11.379813
299.090149	24.292839
299.09549	48.113495
299.18631	34.197273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214828
PEPMASS=384.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelonemdaz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214828
SCANS=3345
52.030663	657.460571
79.041595	8273.350586
79.050323	40.644775
80.0383	102.42823
107.036644	7932.140137
108.029999	41.812019
135.031448	27814.109375
135.046402	135.213333
153.042328	5729.312988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214829
PEPMASS=380.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IMISOPASEM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2
INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2
INCHIAUX=MTQZSJFDXWEENV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214829
SCANS=3346
38.963043	16.365257
380.277771	1455.724976
380.299225	29.814688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214830
PEPMASS=358.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IMISOPASEM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2
INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2
INCHIAUX=MTQZSJFDXWEENV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214830
SCANS=3347
41.038467	16.277092
44.049702	331.671753
44.054813	52.748455
53.038303	72.026291
55.055046	61.237766
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58.064964	58.985294
65.040451	65.812408
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68.04895	60.569241
69.070091	65.660797
71.060555	27.867025
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79.05439	441.415588
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80.049759	228.902664
81.069931	1717.520386
82.064201	167.305145
92.049736	71.579582
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105.056717	51.745224
105.069641	46.185894
106.064598	570.872375
106.071754	18.102524
106.080147	18.305769
107.084824	58.52158
110.095718	132.815994
112.113937	35.427628
119.059982	19.153471
120.069633	83.262146
120.0802	51.276691
121.075951	616.589111
121.082428	22.709919
122.074165	35.930939
122.085091	157.542648
122.096634	155.258499
124.111893	824.666626
124.127441	41.004627
132.068619	36.855267
134.083511	38.312351
134.095245	31.636282
136.08609	60.03463
138.102478	622.309631
138.113724	198.435211
139.086182	40.774746
141.139175	753.281799
145.077621	28.10615
147.091293	70.329857
151.123077	17.610281
153.139572	63.77243
156.082642	41.143147
157.076721	35.558563
162.112701	22.325678
164.118683	211.062683
178.156555	60.738182
184.113312	186.533005
187.122589	42.492119
189.138748	147.486237
201.138428	301.796265
201.144333	45.484077
205.169083	68.725395
216.150085	47.563423
218.165909	1534.19519
218.177673	61.860798
219.159866	23.203859
221.19281	54.656494
221.201889	1061.45459
221.224884	33.408436
222.20343	66.780647
244.18045	33.386993
261.20694	792.340088
262.199158	39.7967
262.205292	57.890812
278.23175	20.154827
298.221161	49.62886
298.227997	657.993591
298.236877	63.780251
298.270416	18.875637
315.257721	89.3862
315.266327	25.681889
341.269501	464.296661
341.286743	46.164303
342.2612	27.108686
358.296875	4044.396973
358.318451	27.031672
358.324158	142.35199
358.33078	20.267225
359.312164	32.829037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214831
PEPMASS=287.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZOLAZEPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
INCHI=InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214831
SCANS=3348
41.026283	85.822395
42.033661	1572.000122
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55.044567	103.563751
56.049583	4760.623047
56.057011	150.25267
57.045292	761.408936
58.029205	160.587036
65.038322	302.813965
66.033829	881.667542
67.054939	99.561768
68.04953	3803.843018
69.044052	466.383514
69.058212	612.931396
70.064964	2083.49707
71.060143	514.531433
77.039314	172.200394
80.037224	237.204132
80.049355	2610.732178
81.044128	489.330719
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82.064445	403.949554
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90.033539	129.446045
92.049644	627.81427
93.044624	558.160156
94.064957	6055.30127
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102.033554	334.475006
107.028313	354.191772
107.060051	589.548584
108.054367	338.012787
109.044891	3366.911865
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111.079704	102.378197
116.050919	572.338135
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120.03688	175.93541
120.055412	363.689026
121.041092	319.405548
121.075714	193.37912
122.040161	2556.257324
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123.023994	789.292603
123.034073	79.077744
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123.09684	77.162224
124.05616	191.175659
125.069099	81.489693
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133.04451	738.53479
134.04007	2869.984863
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138.102463	34911.871094
138.117661	332.022278
139.228622	88.801979
140.047943	104.539017
143.07309	115.875259
146.035782	85.108299
146.043259	231.392014
146.052917	92.223099
147.067535	746.744934
148.055862	423.99115
149.082733	621.797546
152.08017	86.014648
159.033096	88.450264
160.056427	854.642883
162.035645	805.731873
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166.066177	247.463089
166.097305	256.105865
172.056183	381.709442
173.049591	85.560112
174.07074	358.793884
175.062241	96.269852
175.068481	95.366219
181.07756	142.661865
183.080719	101.601051
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186.072189	288.043854
187.068039	308.497406
187.079788	133.06601
188.085587	82.371017
189.080856	353.999329
190.085495	216.119507
191.091904	237.138123
194.069534	83.376114
198.103256	157.493958
199.065796	128.96785
201.071106	83.049423
203.096085	171.897369
210.104111	118.601387
211.103027	84.807991
213.082932	1071.375366
215.08522	1373.384399
216.09317	280.611664
217.076096	357.189758
218.109009	2069.323486
228.097275	120.973083
229.101303	827.574951
230.109406	1322.176147
232.127579	175.187927
243.104065	2358.525879
251.091904	119.292023
253.108017	413.258453
257.11853	509.612885
258.102875	102.355888
259.135223	5877.152832
271.099609	607.949158
272.10849	97.116142
287.130676	76234.09375
287.151093	1135.112793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214832
PEPMASS=469.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=16139-47-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-12-1-3-14-16(25)7-20(22(27)28)33-18(14)5-12)10-32-13-2-4-15-17(26)8-21(23(29)30)34-19(15)6-13/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=QFLQVUAJKXUXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214832
SCANS=3349
68.997177	346.79541
79.054314	122.752632
93.034019	374.629028
103.054901	89.87133
107.048409	137.720306
111.044518	462.0159
115.053291	54.645241
121.029083	131.052261
121.064163	28.239702
131.050018	135.680984
137.021591	73.364578
147.044739	118.942085
163.038605	5003.185059
175.039352	223.5793
179.032806	167.805893
187.039719	59.157104
189.018753	95.674675
191.032394	47.852116
201.055984	314.456329
207.029099	2942.064453
219.064774	933.379395
245.044418	281.046295
245.05162	73.513809
251.066254	29.530935
263.055756	257.625214
267.077728	35.78854
276.092224	51.139126
323.05127	41.085728
379.082123	54.780815
381.098083	686.694519
407.075836	289.766937
425.082825	162.539185
469.077362	181.310532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214833
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Epi-6-epi Doxycycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2
INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214833
SCANS=3350
44.049877	105.050331
46.064083	99.013206
55.016956	72.148544
58.064835	206.901276
58.071301	125.501686
83.012909	68.703545
84.04409	91.862846
95.012108	178.89093
98.059792	1984.700317
108.083923	99.410736
122.031868	97.919281
126.054619	810.371582
145.065765	216.053574
154.04895	1288.989014
165.01709	75.293556
173.060043	74.926575
175.078506	91.670219
185.061493	44.587612
187.072525	100.818993
198.067657	98.076813
201.051788	170.944946
241.089615	82.237663
267.066162	671.769836
269.081848	306.520294
283.059814	65.013741
319.057098	392.614746
321.074707	862.894531
337.070343	136.505112
339.085052	1029.451294
339.096161	206.076965
349.071564	103.820801
354.135529	91.861176
365.069153	19.88022
382.126831	327.200867
383.064545	81.903023
392.112122	292.558624
410.12265	1704.78418
410.134949	14.919518
428.133881	5591.533203
428.151825	149.371887
430.610474	19.88344
433.477631	25.457428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214834
PEPMASS=506.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214834
SCANS=3351
39.024029	34.349468
41.03904	45.151924
42.034454	247.909607
44.051064	111.979889
53.851871	24.258181
56.051407	21.331652
58.006702	56.636662
58.052444	30.211174
58.06517	9631.533203
58.073334	130.670395
58.678474	16.23597
59.072037	43.875813
65.038696	327.889526
70.064629	219.387451
80.048622	104.528763
82.064423	236.753647
84.080452	93.179008
86.060493	39.161743
91.045166	80.966904
91.054176	25012.318359
91.064835	178.202255
91.160027	20.492105
95.059677	62.852226
96.063133	34.703129
98.060333	50.576061
99.091988	498.716858
100.075615	711.820801
105.069717	71.82235
107.033447	33.152748
109.075012	57.516701
110.060303	36.760464
110.072258	43.178448
111.055115	747.642151
115.055389	46.520634
115.087227	123.705551
117.069527	145.863983
120.080688	67.271141
122.045837	31.180233
123.052155	65.165855
123.069145	31.624126
124.062439	159.651505
125.071175	211.255508
125.077011	40.793236
127.062241	45.059566
127.086273	198.898743
129.101105	35.791134
131.087173	35.773098
132.081268	97.956528
133.064194	50.179661
137.070847	2462.010742
139.086334	165.605789
144.078217	46.114117
148.111923	845.006104
148.124771	122.223022
150.091629	396.903992
152.081985	151.409943
152.096298	38.126171
153.089813	2874.311768
153.10907	42.065659
153.386597	18.576807
157.097931	40.773052
160.077362	75.093834
162.091537	76.689049
166.098877	344.623199
170.099686	59.095078
172.112473	60.349197
173.106049	70.978844
176.104584	42.250648
181.100525	129.160889
189.138474	83.102333
190.122604	1698.90918
199.088287	64.66684
201.102783	359.613647
206.079681	107.665665
207.086472	45.476002
213.101364	109.917702
215.11792	3089.120605
216.315353	14.91667
232.142532	255.494843
232.147903	30.813446
235.143814	3296.604492
235.158127	87.698563
242.129425	115.945236
244.098221	10.167999
244.144363	21105.898438
244.161163	33.858173
244.180847	12.45555
244.937271	47.415524
245.133789	37.330589
245.168396	11.635432
245.221252	12.631513
245.352783	38.373852
245.427887	30.493544
246.671112	19.248289
247.142822	157.980606
263.139404	185.564911
293.165253	42.855286
299.154022	61.204857
300.153137	40.890915
301.166199	19.487516
306.168182	19.368191
313.163849	266.239624
313.177032	56.881214
322.190918	67.19677
322.197266	47.449398
334.184174	178.967926
334.190338	262.338684
341.158447	179.206787
354.204102	32.355618
369.194977	34.882805
391.209595	206.749954
392.223297	76.48455
398.220428	97.127655
399.222687	53.185505
403.214905	38.836147
421.223724	1454.529907
459.237091	22.605537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214835
PEPMASS=528.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214835
SCANS=3352
151.084885	193.691284
437.201935	428.780609
528.261108	464.279205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214836
PEPMASS=337.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apovincamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12C=C(C(=O)OC)n3c4c(CCN(CCC1)C42)c1ccccc13
INCHI=InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3
INCHIAUX=OZDNDGXASTWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214836
SCANS=3353
44.049843	466.301086
56.049938	361.792847
58.064861	158.143463
68.050201	78.915375
70.064934	123.215378
79.054497	39.629128
82.064896	249.004303
91.054184	765.704346
96.080383	56.736546
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103.054062	53.973289
105.06926	200.366119
110.095329	88.692398
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115.053772	236.751923
117.070175	67.006012
119.086716	184.904755
128.061035	56.328438
130.064545	70.863228
131.072739	72.702026
134.096481	138.011459
144.081329	281.703735
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154.074905	45.921394
156.077972	88.801666
158.094971	82.265549
160.074539	77.64962
161.107513	31.388834
165.071579	117.835304
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178.064117	70.060814
178.074387	36.001938
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186.086334	13.936514
191.074142	286.957367
192.094543	160.425842
192.10408	71.960449
193.097168	125.54248
194.117661	98.665138
195.10495	72.127762
204.080475	400.666901
206.097061	464.434418
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208.111526	338.13092
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216.102539	43.443913
217.085022	128.438873
219.104019	413.751495
220.104797	36.34351
223.136002	188.399445
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268.132507	1730.852539
275.118011	56.48624
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280.13269	8575.082031
280.153442	113.261108
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290.116486	103.49015
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292.134399	1048.766235
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294.148468	10121.65918
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305.140533	59.820038
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320.164612	421.4729
337.191254	14178.357422
337.204285	48.02446
337.219971	58.479439
338.18512	114.86808
338.198914	114.802979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214837
PEPMASS=441.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214837
SCANS=3354
106.064667	1035.030884
132.014572	68.559639
187.059021	267.143707
218.077835	30.64699
238.082306	84.664978
278.101593	257.795013
292.118317	311.798889
323.136475	64.846405
441.201202	226.070007
441.207214	27.504314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214838
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214838
SCANS=3355
56.037209	109.996437
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180.083008	28.854368
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195.089081	413.923279
196.095337	2249.900635
202.10054	44.304741
222.097687	75.010826
227.093521	119.493629
271.155121	165.589737
314.146393	67.053314
314.161163	5705.947754
314.177124	19.840122
314.199249	38.372467
314.206726	27.233648
315.161011	718.073547
315.173706	25.241144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214840
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taurohyodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)
INCHIAUX=HMXPOCDLAFAFNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214840
SCANS=3357
41.038498	42.506454
43.01701	75.353401
55.054516	180.33725
67.054054	365.712982
69.069901	99.029922
77.037956	57.048164
79.053741	162.386642
81.063057	81.386459
81.070374	861.658325
81.079765	33.415176
83.084778	106.947861
83.089127	33.307808
85.064117	176.729507
91.054153	339.533173
93.070663	482.180817
95.085327	442.322388
95.092239	31.40049
97.064781	42.456646
105.069534	653.702393
107.080711	60.861309
107.085701	833.199097
107.092087	31.38344
108.011086	64.004402
109.064484	117.234642
109.101448	352.844147
117.070084	40.049236
119.085258	735.281494
119.091858	47.687496
121.100517	503.309143
121.115044	28.290918
123.080299	38.89362
123.116882	189.99971
125.095413	74.124184
126.02169	2624.971191
126.03363	30.182671
129.069763	71.143639
131.08551	161.032578
133.101532	438.993073
135.116516	580.99469
143.085587	125.132721
145.10083	237.023865
147.116623	361.526459
149.096405	117.849197
149.13237	322.496643
151.110046	72.247604
157.102112	87.127243
159.112488	36.569538
159.116791	351.296936
161.131805	534.440002
163.111679	92.845718
163.148254	140.233582
173.132538	161.349915
175.113052	69.090904
175.148163	612.702454
177.121704	59.950329
177.127625	270.769531
185.140564	62.079067
187.146225	61.274021
189.128052	73.319511
189.165024	161.19809
191.143723	44.679283
201.164093	257.484375
202.011795	21.439859
203.144867	103.721001
203.179001	65.470985
208.064102	420.50177
213.163635	51.331371
215.180511	476.183899
217.08165	23.230606
217.15802	39.826084
222.079651	71.128792
225.165543	64.734985
227.181381	108.179688
229.159042	84.48748
229.195053	152.861115
231.172623	45.000778
239.177475	88.780113
243.209793	69.508461
245.190567	35.767406
257.190704	203.953949
273.224487	61.323021
274.109985	146.490891
276.126282	43.197166
285.257263	45.940426
286.110931	66.739853
288.126862	166.811264
297.25824	125.504509
300.124756	90.44838
302.130463	92.191628
302.142761	274.68158
314.140533	248.89212
316.154053	31.715912
318.171692	43.52602
321.257507	737.297852
328.15741	64.812973
339.267029	1159.56189
339.275146	78.12178
342.176971	51.207264
354.17157	38.683189
355.180115	57.266533
358.280457	33.292549
370.2052	80.278175
382.206573	63.481922
464.283447	1411.398193
465.27536	18.520769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214841
PEPMASS=353.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPD-1116 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1
INCHI=InChI=1S/C22H16N4O/c27-22-19-18(14-15-8-3-1-4-9-15)24-25-20(19)17-12-7-13-23-21(17)26(22)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25)
INCHIAUX=NOZMPLJNURLIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214841
SCANS=3358
68.036934	668.724976
68.979416	33.429348
69.974976	336.219269
77.037788	300.765594
91.053764	1294.295776
94.041321	66.936356
95.988106	92.11937
104.049324	85.703552
106.03891	1306.003296
111.000519	322.468719
123.001717	2503.433105
128.049469	72.842102
138.012009	939.825134
142.052277	64.643906
150.012558	7369.81543
150.025192	67.248413
169.05011	46.591366
181.076248	69.044044
181.982193	83.492729
203.07225	81.093979
205.078079	78.710327
217.073364	90.652428
218.084473	379.530609
231.093658	28.241207
262.086243	54.086395
274.084991	1445.479492
275.092712	1855.11853
293.108246	79.486557
325.130859	39.715065
353.140198	6982.308105
353.16861	26.594217
353.359039	19.210205
354.158844	34.462833
355.139465	135.292465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214842
PEPMASS=391.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPD-1116 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1
INCHI=InChI=1S/C22H16N4O/c27-22-19-18(14-15-8-3-1-4-9-15)24-25-20(19)17-12-7-13-23-21(17)26(22)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25)
INCHIAUX=NOZMPLJNURLIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214842
SCANS=3359
21.019548	11.0
38.963448	58.0
76.659851	11.0
150.073135	11.0
180.490005	11.0
189.841599	11.0
201.510803	11.0
265.527496	11.0
321.158234	11.0
359.52887	11.0
545.036499	11.0
687.762329	11.0
698.147827	11.0
804.661987	11.0
917.326416	11.0
1002.003479	11.0
1042.008911	11.0
1046.556396	11.0
1067.102051	11.0
1068.107788	11.0
1200.417603	11.0
1224.590088	11.0
1256.029419	11.0
1294.278076	11.0
1297.104858	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214843
PEPMASS=346.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bms 182874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C
INCHI=InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
INCHIAUX=MJRGSRRZKSJHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214843
SCANS=3360
42.035294	124.632637
42.044975	15.031928
44.049583	26.093733
55.018967	49.464314
68.048843	125.390739
85.45549	19.281658
98.06073	59.743645
114.046455	55.858177
115.054268	4402.055664
115.062653	127.060158
127.054535	234.284851
128.062439	1174.624878
129.070297	1637.103394
130.065765	160.80925
130.080414	18.034647
131.072647	669.816895
131.083328	12.771676
139.051346	11.778656
140.04924	41.323048
141.057327	284.9328
141.069778	137.266266
143.076767	100.686111
144.057938	59.409866
144.080505	274.98587
145.066437	50.59605
154.064972	643.948059
155.056564	23.99378
155.062363	32.090153
155.072845	1402.446045
155.089935	19.443928
156.066147	90.835022
156.080765	15101.166992
156.089355	59.795502
156.093521	105.092705
156.099197	170.238556
156.187805	38.555939
157.00766	20.729507
158.09642	155.453796
163.023529	28.634569
168.082825	374.287201
170.096298	9269.314453
170.106674	103.156097
170.866486	15.170261
171.093826	44.861782
171.103897	18761.833984
171.118668	116.30043
171.539688	27.902807
171.908401	11.471836
172.077148	91.922073
172.09552	18.535898
173.081818	39.727848
173.830048	25.281359
174.015549	109.518242
186.091263	654.829712
195.104797	70.604347
196.112244	28.513115
197.115753	35.925327
198.114838	34.224957
206.063873	163.956985
207.090942	45.096622
209.106934	118.457573
211.085999	190.920319
211.10907	18.416601
218.064758	89.199715
222.129166	10.176577
223.120651	27.674942
223.126541	47.731495
223.143295	45.015182
224.116714	40.954662
224.131256	307.050323
224.136902	53.505733
225.124069	30.449524
226.109879	92.040817
234.056915	364.216705
237.140244	96.212868
238.132874	101.678505
251.062805	43.586006
346.120087	66.315041
346.126953	59.864063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214844
PEPMASS=371.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1010975 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214844
SCANS=3361
67.028389	47.80674
73.045982	103.136055
91.054459	4848.819824
105.07	94.000694
108.031006	177.064392
115.054169	506.725098
117.032478	425.119507
118.930138	123.108749
129.069336	1551.767822
131.085495	4402.31543
131.093033	141.249374
143.943268	275.322357
168.939529	601.652771
170.935928	160.738403
195.949081	164.453918
223.945084	6744.658203
223.963669	46.253681
225.942444	2611.485596
225.953308	172.315842
240.973267	21.494375
241.955505	551.966675
267.000946	52.496277
371.049225	577.837219
373.048523	415.890869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214846
PEPMASS=406.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8075 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1
INCHI=InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26)
INCHIAUX=JBWZKSTUPNBNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214846
SCANS=3363
55.054386	4037.631348
55.064762	22.788105
83.085197	778.39502
200.060638	103.313118
213.034515	1360.184937
213.04892	159.653015
220.008743	932.018127
222.009735	73.867104
246.996964	347.909363
248.003708	2872.664062
248.024414	36.299416
248.993378	41.740791
249.994553	77.665779
261.012024	696.028503
278.037262	466.488434
291.047333	76.638359
307.016541	35679.382812
307.038605	273.804962
307.525604	14.477645
308.158478	26.633614
324.044769	367.909851
347.108307	395.604065
349.107269	67.607323
406.121552	2870.547363
406.247131	77.053879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214847
PEPMASS=575.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ataciguat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1
INCHI=InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
INCHIAUX=PQHLRGARXNPFCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214847
SCANS=3364
86.059692	916.707153
92.049484	890.12738
154.004868	1292.082642
234.984482	3621.760986
243.080002	2025.781738
268.946136	447.688751
269.953522	10880.044922
333.916595	3801.259277
458.025696	535.524658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214848
PEPMASS=332.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piroxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
INCHI=InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
INCHIAUX=QYSPLQLAKJAUJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214848
SCANS=3365
42.033958	427.914154
44.0495	241.800247
50.016571	36.19466
51.023125	222.079361
58.028816	231.787003
65.038185	61.141506
73.01075	27.856638
76.034805	65.603981
77.038414	399.898315
78.033661	10193.907227
78.043518	104.692177
84.849976	27.160622
91.053665	159.99295
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92.048332	32.151978
94.050789	38.996925
94.054855	85.623825
95.000694	14.686208
95.051109	51.200584
95.060181	26581.701172
95.071304	265.634766
95.342651	11.433802
95.956314	34.369167
96.044571	635.279053
96.05687	100.014786
97.011223	304.928986
104.025749	275.77655
105.033676	327.14975
105.044746	101.37709
107.06105	199.951324
109.010361	648.623047
111.008713	21.771643
113.005432	61.602806
117.056068	64.121361
118.06385	69.623932
120.021759	50.22583
121.029366	35.166458
121.039558	12818.639648
121.050179	151.24173
121.06089	60.451809
121.515419	12.751701
122.03434	78.648117
122.167191	16.27874
122.224991	14.622231
123.055389	265.958466
125.002953	125.680962
135.055542	81.326355
135.997864	46.313812
136.088043	209.09549
137.006165	98.073303
140.997879	38.68087
146.059158	268.092102
146.072815	40.276642
148.051819	104.991776
149.058289	320.623108
151.991241	79.603912
153.000259	584.304932
162.065643	97.53331
164.01622	126.031738
164.081512	1224.875488
165.093842	58.524307
168.995148	195.302063
182.02565	27.32555
210.021881	435.787567
245.037918	70.627632
332.068359	57.716202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214849
PEPMASS=470.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C25H28ClN3O4/c1-32-23(30)17-29-24(18-7-5-8-19(26)15-18)27-22-10-9-20(16-21(22)25(29)31)33-14-6-13-28-11-3-2-4-12-28/h5,7-10,15-16H,2-4,6,11-14,17H2,1H3
INCHIAUX=ZMHQMVCRHNNQRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214849
SCANS=3366
39.022579	96.423225
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83.07267	93.468948
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98.107925	464.841614
98.214691	14.167716
98.231987	21.002571
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98.68708	14.63038
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126.127541	9816.693359
126.135315	123.645256
126.140961	38.415684
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152.026001	66.822624
182.0354	136.475174
210.031677	69.967567
234.080078	62.955101
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275.082214	134.422516
276.08548	117.767708
289.097015	102.038895
290.104797	3379.264893
295.058441	20.176283
296.033417	144.817963
325.072235	753.811218
325.083679	136.989594
327.070557	187.885696
343.041656	15.647657
353.068115	1151.158081
353.094208	52.844048
355.06427	314.139099
355.07962	49.117062
357.062531	1068.931885
358.079803	39.91433
385.095154	1975.105347
386.092133	35.72686
387.088806	122.118721
411.167633	38.328403
440.154999	31.784914
468.16098	37.894192
468.169861	99.973419
468.176971	47.747765
469.175171	36.994968
470.080994	24.889246
470.146484	43.881477
470.161407	54.592426
470.183807	22538.642578
470.207184	385.459808
470.232147	43.142834
470.280365	29.285793
471.170258	51.050133
471.442932	12.735785
471.692627	24.623287
472.623718	20.720505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214850
PEPMASS=498.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenyl-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1
INCHI=InChI=1S/C28H24ClN5O2/c29-23-5-4-6-24(14-23)34-12-11-32(19-28(34)35)18-25-16-31-20-33(25)17-21-9-10-22(15-30)27(13-21)36-26-7-2-1-3-8-26/h1-10,13-14,16,20H,11-12,17-19H2
INCHIAUX=JAUARQFUHQYXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214850
SCANS=3367
39.074974	43.908825
54.034691	238.51178
56.049519	1155.282104
69.045776	62.942383
77.037788	149.342224
81.044533	13791.130859
81.053406	226.955032
82.027588	34.462242
82.0606	111.194641
83.050858	38.485973
95.059669	593.642151
108.055977	194.228683
108.069984	47.156197
109.078217	122.147469
110.070358	174.271042
117.05777	60.947121
119.071892	170.160309
122.071167	987.563293
124.051483	80.399498
124.087112	101.682831
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131.072968	92.826065
136.087997	276.750458
139.016891	201.702957
140.025833	713.693115
140.049271	107.345055
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142.022644	116.731407
151.057175	98.400055
153.034286	157.906174
153.07019	2588.937988
153.097778	47.224865
154.04184	929.924805
156.041504	128.212418
163.053406	70.187538
164.025253	152.685242
165.06987	84.528671
166.002167	51.639973
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180.080643	794.353638
180.096558	65.306992
181.052399	1435.116943
181.065857	508.313782
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182.051895	172.210571
190.065826	1292.646362
190.078873	68.661964
192.080383	59.569973
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195.068588	2920.941406
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206.060486	170.743774
207.069672	199.913483
208.040207	36.178486
208.075928	7559.583984
209.048187	3134.928711
209.061493	44.208179
211.042725	128.588531
223.063599	572.301575
223.07605	108.404762
225.055878	82.436241
232.065231	19.550316
237.102417	47.974152
244.063492	64.018723
251.118362	579.013733
261.090698	729.403503
261.101532	209.987808
276.114685	1198.966797
279.111847	127.239075
288.114532	1875.986328
288.129669	20.611681
288.138153	10.00999
289.085327	1500.775391
289.124237	92.182541
359.090546	74.456741
361.111847	532.889465
373.111084	93.557037
390.136627	1531.30957
392.129944	43.043762
418.13266	1359.669922
418.164276	51.095413
420.493835	27.458645
420.558228	16.663214
498.170471	2262.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214851
PEPMASS=346.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bms 182874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C
INCHI=InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
INCHIAUX=MJRGSRRZKSJHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214851
SCANS=3368
42.033485	241.945511
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154.065308	854.051086
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194.09433	36.100281
195.105347	89.60923
196.113251	42.689747
197.082413	41.676224
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202.087021	25.51988
206.064713	22.132772
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211.08696	178.430405
211.110764	36.982471
211.125656	23.163551
216.046829	55.953747
217.054993	54.67292
218.053696	30.703753
222.115524	40.344307
222.127625	75.163406
223.124466	48.500481
223.133118	22.122505
224.10585	53.716549
224.117188	69.690804
224.122101	105.005272
224.130859	210.012802
226.106781	64.33493
234.057739	281.464722
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237.137085	69.065849
238.135315	111.859428
238.143799	29.383812
239.15358	81.040115
239.159378	55.160591
240.122375	19.174307
251.063538	33.850933
252.064957	41.430252
252.071518	48.807701
262.039124	45.606968
266.125092	20.839571
267.140656	43.5457
318.128632	67.053879
346.120941	18.407404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214852
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xanoxic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O
INCHI=InChI=1S/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)
INCHIAUX=NYKPKXPWOWUPJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214852
SCANS=3369
92.025726	155.785934
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155.051132	277.295135
157.064133	201.59848
159.16951	10.413985
168.055161	108.892319
213.055023	808.452698
239.034546	210.009857
257.044312	2297.257324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214853
PEPMASS=384.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelonemdaz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214853
SCANS=3370
51.022938	116.191925
52.030731	1662.525146
78.033257	108.969719
79.041306	43093.9375
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107.027054	146.04039
107.036293	36803.847656
107.048309	442.01004
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125.047012	405.434235
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134.987045	118.383842
135.018082	161.373703
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135.045456	2835.807129
135.368088	217.13121
135.524643	14.696975
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135.771469	28.858576
135.958145	39.373737
136.223419	20.989893
137.330338	12.060605
153.041687	25483.859375
153.05545	185.494904
153.831909	39.252525
274.545685	10.313131
302.040192	118.151459
322.041595	91.373734
338.037933	95.100998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214855
PEPMASS=358.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IMISOPASEM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2
INCHI=InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2
INCHIAUX=MTQZSJFDXWEENV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214855
SCANS=3372
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133.075455	116.997902
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244.182526	50.686371
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262.203979	27.674137
298.223083	35.658623
298.228729	398.716278
299.227234	117.054085
315.248413	59.441769
315.254669	56.169605
341.260284	30.047312
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342.278687	17.709993
358.296417	2686.270752
358.330688	41.479927
359.292664	51.267639
359.320129	13.865232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214856
PEPMASS=469.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=16139-47-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(cc(OCC(O)COc3cc4c(cc3)c(=O)cc(C(=O)O)o4)cc2)o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-12-1-3-14-16(25)7-20(22(27)28)33-18(14)5-12)10-32-13-2-4-15-17(26)8-21(23(29)30)34-19(15)6-13/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=QFLQVUAJKXUXOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214856
SCANS=3373
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68.997002	1052.777832
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121.064735	137.236084
131.050491	94.351021
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163.038864	6809.828613
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175.040039	280.66684
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407.07019	100.639778
407.07901	617.299072
425.082306	125.28643
469.079468	608.836731
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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367.081177	217.828369
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392.111694	249.566833
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428.116821	56.225155
428.133331	4341.611816
428.156219	41.008495
430.300659	12.172946
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214859
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403.217834	66.705582
421.222473	1588.534546
506.279816	216.661255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214860
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OZDNDGXASTWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214860
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214861
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214861
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016214863
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214865
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1
INCHI=InChI=1S/C22H16N4O/c27-22-19-18(14-15-8-3-1-4-9-15)24-25-20(19)17-12-7-13-23-21(17)26(22)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25)
INCHIAUX=NOZMPLJNURLIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214865
SCANS=3382
65.03933	101.565193
68.03669	365.949493
69.974709	116.288971
77.038689	244.205124
79.028328	131.61969
91.053711	1226.020142
106.039757	399.527832
110.999191	54.362835
123.001274	627.784302
138.012177	407.640381
143.05777	25.806095
148.040024	21.964184
150.01268	2330.869629
154.064682	34.068623
156.053604	76.60527
181.075638	96.150543
218.083984	153.999344
247.096313	45.579731
274.084656	1544.58606
274.112213	43.437881
275.092651	2063.563721
276.104095	45.618069
293.104736	224.423264
325.130463	51.163071
353.140503	6363.166016
353.155548	43.696865
353.162659	88.830444
354.155914	99.357452
354.527496	16.672157
355.392914	15.537202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214866
PEPMASS=371.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1010975 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214866
SCANS=3383
43.018932	57.476364
53.03828	63.684612
82.027451	88.222176
91.053909	2968.119629
91.059486	35.241684
103.053642	120.889893
105.069656	77.939804
108.032112	93.352303
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115.054329	281.151733
116.060745	376.493561
116.93338	389.003479
117.031654	435.978058
117.045723	20.038773
119.08429	41.041325
123.041626	52.328163
129.070114	583.821838
131.084946	2065.334473
131.094849	128.16098
131.106003	41.632698
132.080948	87.638733
141.929092	54.539867
143.943924	160.900055
145.941956	185.897827
157.959137	55.596928
168.939484	70.037697
179.409515	30.761053
195.950775	147.574631
197.948669	111.896927
223.945312	4994.898438
223.962448	52.260509
225.503876	17.718954
225.943085	1508.996948
225.961136	25.283766
241.956833	198.196701
353.038757	166.122284
371.045898	283.105011
371.050507	121.041306
373.048523	226.864258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214867
PEPMASS=406.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8075 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1
INCHI=InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26)
INCHIAUX=JBWZKSTUPNBNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214867
SCANS=3384
46.799549	16.331686
55.054092	5549.512207
83.085342	1142.035034
123.077293	67.828377
157.044205	176.595612
213.034149	1678.019897
214.222336	17.947676
220.00737	1342.873535
222.00531	268.271332
233.015823	80.64473
235.030655	87.349838
246.99501	459.146881
248.003876	3662.596924
261.012939	740.415833
263.010803	46.489967
278.0383	328.892609
307.016998	32222.140625
307.039154	130.680634
308.610687	29.280682
308.876709	28.889086
309.026337	203.109558
324.041748	330.392151
347.108978	410.65567
406.121887	1991.320312
406.145782	67.387032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214868
PEPMASS=428.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8075 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1
INCHI=InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26)
INCHIAUX=JBWZKSTUPNBNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214868
SCANS=3385
43.017506	88.231026
84.23954	11.0
369.090759	1247.678833
387.09845	81.486237
428.103882	1906.434204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214869
PEPMASS=575.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ataciguat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c(NS(=O)(=O)c2ccc(Cl)s2)ccc(Cl)c1
INCHI=InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
INCHIAUX=PQHLRGARXNPFCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214869
SCANS=3386
56.048332	176.150162
68.050346	22.811262
69.957825	23.230253
70.065308	94.073792
72.983513	37.899017
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80.012154	99.818291
84.042908	116.50927
86.059967	845.436523
91.040802	44.568489
92.049484	1011.068298
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103.05629	16.902521
104.954971	473.388458
106.952644	202.446335
116.956459	254.176575
123.993599	164.542435
125.986816	88.032982
126.008492	117.991592
128.00766	116.886276
132.949905	496.977722
134.949936	89.537239
136.926422	41.665234
142.00531	77.320374
148.926331	46.368721
148.930862	39.335018
150.931747	44.124977
152.99704	460.328857
154.004868	1235.131348
154.995407	125.305664
155.185135	16.413818
156.000671	264.123047
156.011047	272.973846
156.979263	26.693129
162.009186	30.282089
163.989044	117.150223
164.921707	169.261353
165.987137	46.243305
166.919754	152.606339
166.926071	72.913605
171.962433	42.952496
179.985886	38.695053
180.917725	816.45459
182.915619	288.646271
189.972	31.893917
190.003693	14.654088
200.014923	52.031143
200.028214	33.938599
205.984207	126.64183
207.975494	42.780518
208.061508	36.739483
215.037186	50.937202
215.953171	476.13681
217.948868	104.918983
220.635452	17.595831
225.981415	99.308701
225.989044	64.186714
227.979141	123.243698
228.04007	58.036682
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234.98494	4356.169922
235.975052	242.129089
235.983444	116.293144
236.103867	13.022545
236.981506	1426.772095
236.993835	37.956108
243.030884	217.20961
243.080139	1014.117371
243.088684	74.758102
245.029587	116.779892
245.046661	62.949436
249.971634	1708.745728
251.968613	425.700165
251.981506	17.338951
268.94574	201.722717
269.926422	42.12516
269.953735	9228.404297
269.969116	65.410736
271.161102	15.898496
271.375763	15.378773
271.950867	6634.808594
271.96759	71.535751
273.948395	799.823547
285.949615	44.604031
306.988434	40.783375
333.879333	14.108739
333.915924	3083.235596
333.942932	50.32946
334.99762	44.767475
335.91333	3162.371582
335.932068	60.591614
336.908081	69.062767
378.067932	1009.510437
380.064911	416.954559
440.013306	58.699142
458.024628	745.736389
460.020752	250.8134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214870
PEPMASS=470.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
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INCHIAUX=ZMHQMVCRHNNQRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214870
SCANS=3387
26.636742	23.376663
38.016045	61.225842
39.022144	119.745232
41.037334	71.377518
42.033344	125.661789
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44.048477	240.04306
55.05378	934.571106
56.048794	514.939453
67.054848	69.64695
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112.111252	65.469376
124.111847	354.198212
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152.027481	119.75988
182.032318	106.071251
210.030136	55.565254
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262.074921	95.087708
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289.096649	124.278778
290.105194	4156.78418
290.127197	50.373283
291.10376	140.747971
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313.030426	42.68169
325.074585	1029.1521
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353.066864	488.005402
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357.064056	1099.956421
358.072662	82.611374
385.095703	2348.669922
410.163757	49.035923
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471.21463	53.861576
472.454224	21.271799
473.429413	29.0138
473.56366	16.41329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214871
PEPMASS=498.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenyl-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(Oc2ccccc2)cc(Cn2cncc2CN2CCN(c3cc(Cl)ccc3)C(=O)C2)cc1
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INCHIAUX=JAUARQFUHQYXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214871
SCANS=3388
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470.174561	108.088249
498.160431	19.346611
498.170319	1394.084961
500.160339	283.072479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214872
PEPMASS=353.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPD-1116 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c(Cc3ccccc3)[nH]nc2c2c(nccc2)n1-c1ccccc1
INCHI=InChI=1S/C22H16N4O/c27-22-19-18(14-15-8-3-1-4-9-15)24-25-20(19)17-12-7-13-23-21(17)26(22)16-10-5-2-6-11-16/h1-13H,14H2,(H,24,25)
INCHIAUX=NOZMPLJNURLIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214872
SCANS=3389
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77.0382	488.190582
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247.086121	78.992188
274.08609	2180.853271
275.834595	23.023445
353.139832	7733.353516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214874
PEPMASS=358.297
CHARGE=1
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358.296906	2376.237061
358.319061	34.757999
358.364319	10.927972
359.263184	15.790379
359.29364	34.710152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214875
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=GDSCFOSHSOWNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214875
SCANS=3392
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214876
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QFLQVUAJKXUXOF-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016214876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214876
SCANS=3393
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214877
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Epi-6-epi Doxycycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2
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INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214877
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428.132172	7434.946777
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016214878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214878
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421.196198	35.492764
421.223206	816.85144
421.225922	79.240402
506.275665	68.171951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214879
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OZDNDGXASTWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214879
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278.180145	250.764755
280.132599	7872.648438
282.151093	243.90863
290.113739	187.647064
291.125397	481.85437
292.132751	1113.006104
294.148804	10565.46582
294.16803	24.383036
295.185516	70.160431
295.40683	27.646439
296.14859	75.630775
305.162292	165.838409
306.149719	413.482758
307.164246	36.704842
308.153076	1935.027466
308.164551	3182.243652
308.175781	154.190704
310.181274	242.536926
320.158051	86.336952
320.167511	494.395782
322.166992	215.348358
337.190277	11823.052734
337.214386	166.319534
339.189514	50.431835
437.337494	59.933369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214880
PEPMASS=441.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214880
SCANS=3397
106.064705	335.422058
145.060944	50.171722
187.05751	83.648682
219.087463	44.347466
238.081223	51.782139
278.100525	142.755554
292.112762	72.231056
323.141998	36.060291
441.202576	133.628632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214881
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214881
SCANS=3398
51.021702	42.191128
78.034203	2140.727539
78.040115	53.34259
79.056252	211.357422
83.048729	191.853607
86.05941	237.440613
88.076752	227.568451
94.053436	81.747253
96.04538	97.538727
105.964142	31.470423
106.065117	48208.664062
106.0774	429.689087
106.364128	44.925652
106.370613	68.462578
107.06086	217.959503
107.445374	24.593328
108.056679	70.321701
110.035225	181.592148
110.069847	110.603142
111.043106	268.370239
113.070961	173.842667
123.079781	176.934769
136.051865	51.280136
137.069595	138.193436
138.067169	102.982765
139.060577	202.796555
139.074295	522.762207
149.058914	72.046387
151.063263	193.019684
153.041748	147.488876
153.077271	439.862915
154.099167	58.571655
165.078217	498.324341
170.093689	178.399933
177.07605	56.82325
179.097382	38.107769
180.074402	53.760574
181.072617	46.426113
195.088089	297.351868
196.095673	1724.966553
196.111206	66.59845
202.098282	84.293816
227.092453	203.886337
271.154694	105.399139
314.161133	3436.224854
314.200775	93.335045
315.156952	209.391327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214882
PEPMASS=500.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taurohyodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)
INCHIAUX=HMXPOCDLAFAFNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214882
SCANS=3399
41.037186	39.035736
55.054409	177.366043
57.033264	65.68998
67.055046	223.745972
69.070084	121.551682
70.029182	66.399452
71.048859	24.125065
77.039673	83.292206
79.054909	296.880402
81.070244	1369.991455
83.085846	176.692383
85.065697	215.049835
91.05442	167.069031
93.070152	602.856384
95.085693	853.10553
95.096603	42.197506
97.101952	53.863655
105.070206	513.201294
107.085861	741.570923
108.010971	272.713074
108.018402	15.327327
109.065285	72.872452
109.101631	344.228516
109.106804	23.246998
119.085693	639.881104
121.101921	495.755188
121.107529	62.764671
123.117165	69.347908
126.022095	2750.564453
126.033569	51.583927
126.111549	17.217562
126.971489	18.401781
128.018188	105.415016
131.086609	219.065979
133.101028	634.767578
135.080841	32.824963
135.117035	685.343994
137.131638	28.57589
143.083679	64.256805
145.099258	140.907867
147.117172	497.812439
149.131836	600.607178
156.096069	18.769112
157.104156	52.109928
159.116562	378.684723
161.133041	499.372101
163.110138	126.159866
163.148071	263.445374
164.040085	50.561996
165.127151	47.715885
171.115448	67.998909
173.132645	298.542389
175.111954	248.291489
175.143982	43.076008
175.14801	239.706467
177.125275	237.40451
185.133545	56.203007
187.148468	77.468605
189.125839	71.901329
189.16304	80.550957
191.181549	53.02187
193.15831	84.528732
197.13443	46.644661
199.146973	133.056717
201.162476	428.842041
202.172775	52.926937
203.146805	45.414921
203.179459	84.402565
208.06337	341.680908
211.14859	152.370514
215.178757	238.249176
227.17923	47.956341
229.157288	70.832748
243.21019	146.718262
255.212738	32.123672
257.190979	48.081074
259.205048	35.896378
262.108002	10.219199
265.193176	59.771347
276.126007	162.216568
288.126587	181.596329
297.257874	95.516869
302.141479	302.07428
314.13855	76.296165
316.1604	47.590797
321.256378	497.415955
328.156555	52.035225
328.169006	30.411541
339.268097	1102.775513
342.175995	34.251522
354.17749	59.377655
356.191681	60.832466
382.206512	43.627457
384.227631	84.149086
398.235962	46.935188
464.283081	1365.899658
465.303986	48.873825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214883
PEPMASS=373.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxametacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)NO
INCHI=InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)
INCHIAUX=AJRNYCDWNITGHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214883
SCANS=3400
43.017925	30.124241
75.022713	140.303848
93.033829	36.711269
93.070435	44.411289
109.10231	36.651485
110.999405	1584.257202
111.01078	47.472893
112.996567	245.544388
129.010498	385.684479
129.017593	31.697803
131.006332	51.869892
131.072174	10.756305
137.096085	31.463411
138.994553	5631.047852
139.005829	876.161987
139.015518	24.559334
139.022964	29.489456
140.99115	390.125397
141.006195	82.739159
159.067749	128.741837
161.047745	39.320675
174.091766	525.151062
175.084167	27.72003
176.070023	55.647709
312.078247	34.226246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214884
PEPMASS=346.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bms 182874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)c1C
INCHI=InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
INCHIAUX=MJRGSRRZKSJHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214884
SCANS=3401
42.032921	329.763824
44.048115	45.875256
68.0495	32.210064
70.065163	22.678379
86.060196	153.576248
96.043655	27.928705
115.054062	5792.056152
115.064423	43.234833
115.069977	78.281029
116.050285	36.665012
127.05455	409.783081
128.062027	1321.295288
129.069901	1387.400146
130.063736	311.703033
131.072784	923.742004
139.054626	48.542557
140.049057	36.339767
141.053558	64.270706
141.058273	238.582428
141.070267	139.387115
143.074493	81.255707
144.079178	206.723282
152.06012	79.896141
153.069229	123.389572
154.064911	906.406738
156.080612	15062.777344
156.093536	185.677078
156.101456	56.515068
157.168015	11.060122
158.095917	62.008987
168.080383	418.59668
169.095016	16.869808
170.096344	8174.958496
170.106583	144.123734
171.093323	161.229279
171.104004	16822.732422
171.119781	85.600883
171.848465	18.214109
172.077942	59.09515
174.012558	36.895786
183.092133	69.494453
186.09259	722.405151
195.102692	113.731728
196.075165	60.310738
197.109467	188.598373
206.062027	122.136864
209.107071	152.752884
211.083725	180.856476
217.053864	117.300636
223.120178	54.849747
223.135101	69.536583
224.121933	119.484589
224.131439	239.98111
234.057541	294.047638
237.13974	110.073883
251.063614	41.404377
262.041809	45.285206
289.061462	23.217194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214885
PEPMASS=371.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1010975 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214885
SCANS=3402
20.494459	11.0
43.076351	11.0
77.038811	99.0
91.055389	91.0
109.066704	66.0
111.043877	124.0
129.931076	60.0
139.112518	99.0
162.105835	113.0
169.090393	107.0
181.041794	105.0
199.296982	11.0
213.125	100.0
225.525925	11.0
250.732742	11.0
265.216187	78.0
274.23877	11.0
278.182861	91.0
281.274628	11.0
290.633698	11.0
315.923065	11.0
317.208496	44.0
394.780151	11.0
506.254395	11.0
596.931458	11.0
723.748962	11.0
811.017944	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214886
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xanoxic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)oc1c(cc(C(=O)O)cc1)c2=O
INCHI=InChI=1S/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)
INCHIAUX=NYKPKXPWOWUPJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214886
SCANS=3403
44.995831	24.690115
65.037491	64.610092
80.025581	36.637619
92.025871	115.97596
103.056709	37.529633
109.10009	38.603931
115.053513	91.825363
121.029915	47.793694
127.054565	108.028008
128.061905	275.622437
139.054657	294.901093
145.063751	26.786812
155.045929	77.170609
157.064835	230.618134
185.054932	33.677376
185.059784	78.926506
211.039429	31.228947
213.054764	793.742859
239.034744	271.771881
257.03653	25.299025
257.044861	2073.164062
258.055664	65.230865
299.092316	13.226973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214887
PEPMASS=384.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelonemdaz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1
INCHI=InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
INCHIAUX=HABROHXUHNHQMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214887
SCANS=3404
23.101656	11.0
57.03397	131.0
79.041473	2372.0
79.067429	46.0
79.624252	11.0
81.01918	95.0
83.006172	119.0
89.185707	11.0
89.803802	11.0
97.065315	132.0
100.556076	11.0
107.037201	1951.0
107.318703	11.0
109.066704	82.0
121.725807	11.0
123.081154	81.0
123.116005	100.0
131.086563	89.0
135.031311	4857.0
135.039612	193.0
135.973862	42.0
136.283554	40.0
136.437607	12.0
136.915009	21.0
149.32048	11.0
153.041809	643.0
166.960892	94.0
174.954834	11.0
175.378891	11.0
243.729324	11.0
293.126465	65.0
303.836029	11.0
325.145874	11.0
331.177551	11.0
615.678833	11.0
616.583252	11.0
618.253479	11.0
669.540649	11.0
721.975586	11.0
919.216064	11.0
998.161987	11.0
1093.028931	11.0
1155.14563	11.0
1240.959961	11.0
1287.857056	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214888
PEPMASS=428.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8075 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCN1C(=O)c1c(Cl)cc(-c2c(OCC(=O)O)ccc(F)c2)cc1
INCHI=InChI=1S/C21H21ClFNO4/c1-21(2)8-3-9-24(21)20(27)15-6-4-13(10-17(15)22)16-11-14(23)5-7-18(16)28-12-19(25)26/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,25,26)
INCHIAUX=JBWZKSTUPNBNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214888
SCANS=3405
79.054039	30.824631
99.047295	48.097389
119.085983	52.636192
121.097221	24.162481
123.081154	69.065651
147.117737	26.811914
369.091034	440.235962
370.108551	109.425987
371.083405	69.512901
428.103546	552.143433
430.101562	123.397209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214889
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214889
SCANS=3406
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55.053864	4548.704102
83.048615	64.145844
83.085472	737.105347
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308.38916	27.714727
324.049225	115.045845
347.10849	670.356079
406.121399	3210.790039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214890
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214890
SCANS=3407
57.058113	168.494095
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306.994415	121.536362
333.915985	3835.648682
335.91394	2204.248047
337.937042	59.253609
378.068604	863.724121
380.090302	56.830929
458.02359	538.780579
460.018616	241.497299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214891
PEPMASS=448.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016214891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214891
SCANS=3408
58.994114	48.816895
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281.052521	99.178383
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282.049225	171.983902
282.069336	72.82605
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388.102997	21.339817
389.106995	12.458708
448.143707	441.301636
448.162811	12.244311
449.140625	19.589308
449.156647	16.716351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214892
PEPMASS=595.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sultamicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
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INCHIAUX=OPYGFNJSCUDTBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214892
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271.113068	86.098747
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305.0914	27.519602
313.12149	21.571167
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486.150391	18.045477
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551.137085	17.738613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214893
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimetotiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWNWVCJGUMZDIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214893
SCANS=3410
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YJMYSLFFZJUXOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214894
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214895
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XPCFTKFZXHTYIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214895
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016214896
PEPMASS=437.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-423562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1
INCHI=InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)
INCHIAUX=NJBFJCJKWWIKRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214896
SCANS=3413
55.282253	20.116467
56.049667	3678.510986
56.057537	61.235962
57.070778	290.50824
58.050091	76.166893
74.060066	734.227722
91.053635	171.948807
91.057037	102.063202
103.052696	58.181885
115.053711	367.544098
116.048256	46.929585
117.069771	9416.213867
117.083061	211.794678
117.946312	16.684673
128.052856	34.598076
131.085358	1237.543091
132.044617	3737.446777
132.054688	32.838699
144.042801	52.657253
145.054474	42.424553
145.099777	72.33165
146.05957	689.832947
146.068802	17.520664
158.058456	183.630753
170.059723	234.331268
173.134598	140.667709
174.05484	159.871475
184.075714	39.047337
187.08728	84.992027
188.070221	135.886642
192.065018	1045.993286
193.049667	555.626587
210.077255	27.614511
218.082764	147.659973
220.094116	128.23465
230.08374	337.407562
247.107697	1147.604492
248.092361	127.206818
265.101868	59.125126
265.118011	7762.464844
266.12915	21.529156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214897
PEPMASS=380.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Licofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
INCHI=InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
INCHIAUX=UAWXGRJVZSAUSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214897
SCANS=3414
73.065186	237.746048
125.014786	437.098694
129.068161	95.30175
140.060822	113.733879
243.105469	270.4888
265.065155	425.383881
296.078644	84.608032
298.15921	134.893097
299.165436	2201.880615
299.177917	445.184418
321.127502	1913.050781
332.115997	73.677032
334.122467	232.873322
334.136017	4695.835449
336.149658	109.943153
380.142212	1626.612915
382.137421	406.91629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214898
PEPMASS=321.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FPMPDAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1
INCHI=InChI=1S/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15)
INCHIAUX=GFVHBMMZFJJYDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214898
SCANS=3415
57.034279	103.312927
59.029881	45.93288
64.978546	192.861618
84.960228	498.657593
93.045021	101.316856
94.990646	172.440094
107.034439	48.425591
118.039276	46.648106
121.051254	72.592056
134.045532	296.678741
146.047195	68.27153
147.065277	324.585632
148.963608	81.283699
150.065903	132.173706
151.015503	52.126831
151.072861	474.89093
162.972977	185.608139
163.07103	291.049896
163.98703	282.706726
164.976364	37.412449
167.073029	187.590683
172.062042	232.9487
189.088058	318.683655
192.070541	72.477158
207.098114	108.463074
209.095459	241.617798
239.104813	956.577576
253.061066	204.497253
261.056213	67.679253
273.066101	549.576843
283.071198	312.230408
285.064728	156.763657
302.079987	41.88887
303.076324	460.750427
321.087677	1031.628052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214899
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orbofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O
INCHI=InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)
INCHIAUX=VJDOPFARMOLELX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214899
SCANS=3416
28.89101	11.0
34.10936	194.0
44.049942	347.0
44.979248	120.0
50.531769	85.0
55.017963	1833.0
56.014061	82.0
56.049332	140.0
59.415443	92.0
63.018024	34.0
63.876228	11.0
65.040077	102.0
69.992271	130.0
72.045311	404.0
80.049164	68.0
82.029968	129.0
82.06411	102.0
82.57283	11.0
82.909988	11.0
84.045181	412.0
86.342712	11.0
90.82431	11.0
93.057625	134.0
96.047813	145.0
98.023476	109.0
99.015335	146.709656
99.05558	84.0
102.033554	93.0
106.065788	128.0
108.066299	26.0
108.071198	120.0
108.198586	31.0
110.059135	81.0
118.051971	466.0
118.064041	84.0
118.901733	21.0
119.060516	735.0
127.049286	1203.41394
127.058846	126.0
131.059845	1466.0
132.042572	71.0
135.079285	1523.898926
135.090149	106.0
136.076706	114.0
136.622391	47.0
138.958221	44.0
139.049973	1408.0
139.058228	128.0
140.601562	140.0
145.076401	67.0
145.082077	81.0
148.087906	767.0
150.286804	30.0
157.075668	99.0
160.077942	94.0
162.101425	93.0
162.163223	43.0
181.060181	63.0
185.069519	400.0
185.093552	67.0
189.113037	115.0
199.070221	200.0
200.073105	126.0
200.082703	313.0
200.090881	113.0
201.858749	52.0
201.894455	12.0
202.097855	827.0
204.085144	92.0
205.375076	50.0
210.454636	11.0
213.110535	92.0
220.104996	102.0
227.091675	80.0
227.101257	411.0
228.077469	671.359314
238.099777	33.0
245.105179	520.0
253.600067	74.0
255.123795	328.884216
256.107361	97.0
257.103394	199.820175
257.126343	79.0
262.127655	718.0
271.123047	55.0
274.115631	106.0
281.049835	56.0
281.63205	11.0
284.133636	99.0
299.107056	110.700111
299.114685	704.299866
299.231384	104.0
300.948181	20.0
316.136993	151.0
316.145386	109.0
317.85675	11.0
334.150208	1166.886475
334.163849	159.113556
334.207336	70.0
362.181396	3812.041992
362.20813	57.0
365.473572	15.0
365.677795	11.0
427.718475	11.0
495.582428	11.0
543.980896	11.0
573.105347	92.0
661.896301	11.0
678.87793	20.0
790.256592	11.0
1232.363525	11.0
1264.773071	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214900
PEPMASS=415.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tisocromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O
INCHI=InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)
INCHIAUX=CXGGLKVQGDLNGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214900
SCANS=3417
29.658487	65.379425
43.05479	195.309464
44.051346	58.034168
46.065468	2122.755615
55.054371	1899.014282
72.079887	108.387726
83.085747	4333.952637
121.029564	185.606827
135.042694	50.084179
136.052994	669.078369
138.068512	71.341675
151.075104	2741.351807
154.007538	210.929855
163.036636	87.796951
167.068848	48.438824
169.031616	254.824493
178.062225	386.193787
197.026367	641.80658
206.114746	54.507622
215.036789	3391.854492
217.031494	109.191246
243.031464	9544.669922
243.049377	117.5821
245.028748	120.965965
288.050232	78.670143
314.069519	1229.928101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214901
PEPMASS=358.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enecadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1
INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214901
SCANS=3418
39.023346	228.611984
41.039352	462.768646
41.100552	38.292675
42.034527	76.693268
44.050674	140.581284
55.054672	336.439667
56.051125	163.138336
58.068108	16.679768
67.054192	63.442383
69.070099	954.898682
70.065842	471.686829
74.016144	24.323381
83.072304	105.842461
84.080742	682.786499
86.096603	1423.902466
96.080223	277.784821
98.096474	6122.970703
98.104401	32.084072
98.866859	15.593349
111.104156	110.039841
121.044205	41.021671
123.023277	97.312683
146.039932	287.353729
152.143143	58.860081
154.158844	20903.802734
154.170074	78.771339
154.917175	13.473888
155.182816	50.304398
157.440033	16.555367
205.077148	184.04303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214902
PEPMASS=412.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bimiralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214902
SCANS=3419
41.038891	97.233055
42.035084	227.138733
43.054966	207.438309
44.048775	68.55571
45.033432	85.366188
49.353733	38.925709
53.533405	10.62633
56.049332	63.778843
58.064598	116.447212
67.030167	75.350128
68.023888	84.609245
68.049042	77.555954
69.044807	4858.20752
69.053421	89.324097
70.028412	146.651978
70.042061	98.413315
70.065125	214.963058
71.048958	183.759277
72.045006	249.995224
85.039764	36.996769
86.060112	336.121979
94.039108	587.356323
95.060669	42.673176
96.05571	52.161716
110.074379	93.632507
111.054932	40.177773
111.066689	104.432785
113.046974	41.99535
113.07106	8252.181641
113.083939	119.940262
113.713539	19.123188
114.05619	84.13562
114.069229	75.550667
138.065659	1419.618042
139.030045	23.793766
141.024292	186.913971
168.037094	867.370911
181.107895	333.166748
186.04567	189.871857
188.042679	546.570251
209.065964	66.755859
210.059189	173.779816
213.035019	124.471931
216.063095	42.671768
236.073105	115.101997
256.083984	104.222717
257.086029	51.495899
280.100647	502.877594
283.088409	48.987873
325.122131	52.451019
348.135834	151.808868
368.144043	1435.505249
392.164673	1119.887573
393.174286	156.586334
412.081116	23.845518
412.170471	28070.791016
412.193665	173.383331
412.210297	12.735051
413.396301	11.355829
413.483887	17.030869
413.752441	23.353355
413.991516	15.280725
414.149048	19.625921
414.668488	13.555608
415.12384	27.024267
415.324829	10.350881
416.21759	18.927204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214903
PEPMASS=370.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214903
SCANS=3420
39.02351	150.116302
41.039204	221.1996
42.033958	290.632202
43.017075	32.670086
44.049736	308.348755
54.034744	77.568428
55.05439	623.357849
56.049232	523.848816
57.03368	76.07827
57.070328	103.614662
58.042152	84.146294
58.065655	311.850891
59.049229	11431.134766
59.055489	114.517349
59.059978	105.833481
59.111706	34.146904
65.03923	54.583225
67.054321	584.70282
68.025467	50.47538
68.049866	443.716766
69.072037	133.880646
70.028831	84.64505
70.065338	1507.59082
72.081108	76.967209
74.060448	179.15831
77.03862	60.927891
78.033676	471.462708
78.046227	45.753403
79.055672	221.881683
81.05497	77.214966
81.069511	115.344536
82.065201	1457.199341
83.060936	60.917065
83.085678	343.079437
84.080734	4168.752441
86.060486	738.200378
86.095375	82.88308
88.074867	52.277241
91.054573	185.630463
93.04493	77.579819
93.069183	68.418854
93.077003	42.549793
94.065178	53.170795
94.075432	27.318312
95.06044	4980.395508
95.066986	79.168938
95.073082	318.011414
96.09343	15.130696
98.061417	87.889717
98.095795	262.82901
100.075661	465.395874
102.091469	171.454056
102.097427	91.211685
107.049049	429.218079
108.060112	51.483963
108.080261	215.574799
109.064148	79.467651
110.096214	2396.667236
110.999268	39.851421
112.073166	69.243843
112.11274	91.596649
113.081696	20.838163
114.09156	167.285873
115.098915	411.358521
116.106972	3342.981934
116.116486	137.056778
120.055626	6848.630371
121.028313	81.907791
124.051849	313.366241
126.091446	5305.094238
126.099953	47.496063
126.10817	20.951996
127.090614	126.666298
130.122131	24.363939
131.093216	165.192093
137.058792	166.47348
139.075012	151.425507
140.107193	93.713013
141.009338	69.379333
142.122528	3328.973389
143.116272	48.112225
144.139267	72.027908
145.05072	1926.248413
145.062469	50.363827
146.118622	97.60865
154.062836	44.666111
159.078979	60.525398
165.052032	51.88446
167.070404	228.317215
171.125244	870.944641
174.149002	27771.328125
174.164413	190.580566
174.549789	10.422231
175.085129	46.042953
175.095505	10.846114
175.140961	65.189224
175.169098	11.059203
175.994461	10.908465
177.053741	48.588711
180.076797	56.146603
195.103119	341.451019
228.116379	95.923035
338.191498	75.631012
372.158997	308.344421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214904
PEPMASS=392.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214904
SCANS=3421
59.049088	347.740936
67.055473	79.496063
116.106689	222.655502
132.103653	95.190269
142.122131	90.959038
174.148987	2664.72583
196.130997	368.62674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214905
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214905
SCANS=3422
55.05431	1158.236084
56.050213	156.249893
57.069168	74.401703
59.049206	2236.822998
67.055153	157.729111
68.023949	270.896942
68.04995	136.586472
69.07029	46.143108
70.064583	308.766571
78.033768	824.778687
78.044121	12.964981
79.054398	53.587711
81.057404	64.311882
82.065201	127.996239
82.072647	43.129978
83.085754	133.113525
84.080437	786.778442
86.06076	117.576546
93.045097	230.207916
95.06044	14671.730469
95.071968	182.591187
95.736053	13.395749
96.043198	71.695526
96.057442	218.697495
96.082405	58.745007
98.097275	79.055267
99.101181	66.869034
100.077606	44.723648
100.113998	77.520805
102.093338	38.225033
108.079704	116.252464
110.096954	704.271179
110.103302	55.920799
112.113411	51.581387
115.098366	113.782692
116.107208	753.985779
120.055534	16752.988281
120.066391	175.323349
121.077896	86.046936
121.102234	11.582508
126.09137	593.048401
127.09021	56.465103
141.006958	69.59771
142.121445	447.516663
145.050995	5191.248047
167.067764	75.807098
171.125198	78.014641
174.14888	3396.115967
175.146347	278.576538
175.168274	44.939232
181.081314	35.038979
188.093658	214.65416
228.114426	163.139099
230.111343	80.718147
253.107574	26.042175
330.137878	85.974022
372.158051	639.075378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214906
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1
INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214906
SCANS=3423
53.407211	11.518709
182.022095	52.093929
182.02681	108.364616
265.060028	49.947601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214907
PEPMASS=402.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1
INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214907
SCANS=3424
43.017872	229.817871
43.024601	83.724136
55.05632	60.631882
70.065872	69.859055
77.038727	561.617432
87.026276	607.890015
95.049332	74.174988
100.03952	87.706993
105.045975	100.951584
114.037148	3443.723145
114.052292	36.126984
116.033508	112.876755
128.049606	536.098267
130.06488	1108.205811
142.066574	60.123211
144.044632	2200.308594
160.042938	1459.803101
160.059769	39.950779
172.075363	685.586731
186.053696	55.863304
188.070389	139.466568
199.087234	186.569702
229.07756	77.234268
243.076569	741.569153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214908
PEPMASS=384.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL301166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O
INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3
INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214908
SCANS=3425
39.024342	35.100082
41.03875	71.487495
43.054764	65.553253
59.049614	173.074661
65.038483	38.010136
78.034325	232.310547
91.053009	39.532433
92.049583	124.708656
96.044769	114.987602
106.063728	38.991547
106.067276	37.077969
108.044579	10.552276
117.058998	39.902977
131.074295	30.345705
142.076752	104.881393
142.082825	15.035172
144.080917	145.021576
167.07222	91.212112
179.073364	38.123768
204.08046	290.788116
205.091003	24.516222
218.096893	48.317417
219.10289	81.99781
219.107117	41.124607
220.111008	279.486542
221.122101	16.850891
228.06073	19.504345
229.06752	140.089218
229.088058	40.985104
232.076141	49.883503
233.083649	75.358444
235.078812	20.791262
244.056473	37.167698
247.100861	74.545372
249.095032	81.116486
254.078232	48.992447
257.065887	21.243753
269.097656	71.726936
278.077148	19.888403
282.07373	20.709539
285.055145	50.002094
285.072693	21.500488
286.063843	153.799316
293.083069	40.608128
295.060303	25.531406
297.099762	26.901087
298.062561	329.128021
298.069916	193.332001
298.085358	67.459007
303.067657	26.564566
305.078217	26.248085
307.097992	30.187847
308.10379	122.284187
311.072205	27.068497
311.085724	29.761812
312.0802	207.56633
313.044861	22.359955
313.051514	250.218246
314.059052	568.628357
314.066803	33.503056
314.095795	128.013153
316.094086	27.492813
320.107574	54.867584
321.074799	74.83477
322.065369	74.061272
323.073273	162.423462
324.066833	26.944576
324.075226	20.788843
324.080994	368.514343
324.084595	38.298607
326.060486	837.083496
326.072662	15.796233
326.096619	268.147858
326.113037	35.843929
327.072632	47.827858
327.097626	28.323587
335.094391	22.14996
336.075378	22.440531
336.084076	60.413303
336.10144	93.12928
337.052155	144.255981
337.081116	29.036005
338.097351	1357.909424
338.112976	30.226955
340.076019	287.741516
340.107941	65.672157
341.087494	111.962021
342.057861	60.192993
342.089813	239.647903
342.095886	17.958778
346.08606	18.835272
347.094818	44.505539
350.05481	19.54377
350.06427	14.494761
350.087982	131.955368
350.097015	40.623806
350.116821	17.798264
351.067474	98.303062
351.072144	30.974911
352.075348	2935.661377
352.087341	54.608395
352.095947	23.176567
352.132446	24.94702
353.072327	45.504333
354.091675	42.458412
355.099884	274.966278
355.10788	48.265476
355.117157	14.890067
356.066406	27.074417
356.108643	413.022461
356.126312	17.130732
357.104401	21.904877
364.097046	102.995209
366.091339	1115.108765
367.114166	33.68008
368.069366	20.319561
369.078644	1160.033569
383.863281	11.831925
384.078796	15.559487
384.102081	5470.154297
384.123352	52.266346
385.110809	75.489281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214909
PEPMASS=412.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indeglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1
INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214909
SCANS=3426
105.034241	48.284847
182.058304	98.197983
217.079971	59.867878
241.070496	63.841778
412.171265	75.266098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214910
PEPMASS=390.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indeglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1
INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214910
SCANS=3427
38.962048	20.782652
55.017776	82.982162
73.046448	33.253193
77.03849	1816.593506
79.053833	197.628174
92.025383	479.552246
95.049683	166.789017
105.045013	39.929626
107.04921	978.626526
107.055756	25.587746
123.043617	749.608032
123.052719	33.357086
125.059982	140.416397
133.05336	49.031639
135.054688	515.035156
145.051819	43.981071
158.059448	70.101013
160.075806	801.81781
171.011734	851.71582
174.088943	151.187164
176.070312	30.149685
186.053024	17.605755
190.99791	30.829472
201.075912	129.122421
207.030472	19.177645
217.083954	61.315018
219.089417	398.856689
219.096405	40.788109
281.049835	29.522776
282.053925	34.081017
330.076965	31.257887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214911
PEPMASS=500.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214911
SCANS=3428
99.045044	156.234344
100.113205	160.415146
101.060974	72.276833
127.039375	84.073364
128.142853	74.991547
149.021484	224.586258
175.019089	167.54715
182.151291	409.116699
215.016205	168.811935
250.176987	158.184326
268.19101	109.59687
308.182495	1894.792358
341.046722	2097.868164
341.060883	141.759857
342.056641	29.196943
500.208435	5485.266113
500.281799	15.94484
502.205414	202.573944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214912
PEPMASS=478.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214912
SCANS=3429
41.039555	302.957703
43.018513	112.682373
43.055305	376.330688
44.049915	942.756653
44.979858	56.535088
45.034321	402.131866
53.039001	1051.471191
55.017971	244.884033
55.05444	249.725693
57.033146	117.886452
58.065781	466.628357
59.050701	73.15493
67.054192	62.614548
69.033882	94.950165
70.06768	62.152714
71.049637	127.136078
71.085365	133.034836
72.042824	51.280918
72.081421	52.984215
73.047646	38.479576
73.065239	655.688293
81.033592	2574.486816
82.065529	43.791889
83.048569	208.602722
84.080025	46.633625
85.064384	41.945446
90.091621	99.842209
93.072166	27.755884
95.087036	80.805946
96.081108	93.124695
97.027023	49.63213
97.066978	59.667835
98.059326	118.051659
98.097549	23.159199
99.044266	9907.199219
99.079475	28.625328
100.052521	70.180054
100.111816	2448.972656
100.123253	45.98349
101.060204	52.475151
103.052635	29.308851
108.044914	240.533997
109.028412	347.889069
109.101112	134.61055
110.060226	1262.781128
111.045219	86.433479
111.078804	38.078129
112.075699	141.425385
113.083786	35.76516
114.126595	39.738548
115.052795	59.905861
122.097084	81.709412
123.11657	39.290977
124.076515	134.730759
126.054832	18.685524
126.091545	220.126938
126.126732	112.959686
127.038841	2556.715088
127.052971	570.021545
128.061996	4976.73877
128.071564	43.357738
128.078796	11.911538
128.143158	1757.858032
129.078903	97.904617
131.048721	458.877686
138.054596	697.250854
138.091568	231.233521
147.026016	2312.715332
147.036469	66.303169
147.04631	47.773483
151.110077	33.008251
151.113388	72.935165
154.08728	77.906387
154.121964	120.741226
155.06044	200.862244
158.154434	154.254776
160.169571	3135.216309
160.178925	70.404015
161.167374	27.587198
166.086273	1694.639526
166.092972	39.472973
168.137726	96.377449
174.010437	65.47216
174.878235	32.663406
175.020981	14239.681641
175.038055	109.332413
175.709869	13.642527
176.16777	12.500478
177.017227	501.322327
177.030167	12.870308
180.13916	136.664627
182.153046	414.47287
184.096863	1355.338867
191.014694	76.653679
193.031387	3713.696289
195.027557	80.467216
196.169281	122.042252
208.131912	77.163681
210.147247	254.266785
236.156921	52.671986
236.164627	715.723389
240.187378	71.615608
240.196152	598.96051
254.175186	6955.452148
255.478333	10.484654
268.190552	3863.123047
283.047546	58.973656
320.065765	60.01981
376.124359	73.37616
400.195557	39.690563
428.191589	293.335022
432.218323	443.765045
433.209015	72.681458
446.199738	5297.392578
446.219849	84.461082
447.225342	25.962685
447.234985	73.659157
448.195496	308.572113
460.208374	30.550365
461.215851	86.059235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214913
PEPMASS=514.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quilseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2
INCHIAUX=NCEHACHJIXJSPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214913
SCANS=3430
119.027473	119.434135
127.034599	800.784668
139.03447	1436.879883
147.034409	364.218811
152.049728	906.106018
154.045578	338.149261
180.055939	368.73941
197.054047	266.541626
238.046646	606.698242
238.050888	566.31134
266.039551	222.461868
271.060638	1627.894653
297.067291	112.572594
376.076111	3971.145508
376.118134	75.898041
377.060883	71.518555
396.082214	428.630005
403.086273	12713.664062
405.077393	363.388855
407.074493	1380.89209
418.097443	221.828506
423.09259	17010.796875
425.080505	151.750244
425.197479	20.969616
426.072998	3397.781006
429.064178	270.059967
431.082367	1345.383179
443.100037	1465.877808
446.096985	111.740036
450.073914	225.082382
451.08847	6296.550293
469.07782	106.817703
471.091248	1416.12915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214914
PEPMASS=485.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATZ-1993 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1
INCHI=InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34)
INCHIAUX=GEVQMCFWDDZLMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214914
SCANS=3431
36.000061	68.374054
38.016186	54.137764
39.022991	202.850769
41.038921	480.412506
66.035583	105.412598
77.03804	658.40863
79.054314	2848.818359
79.061241	138.381485
91.054054	3204.560303
93.044609	801.224304
93.069168	141.722198
94.041573	714.387207
94.052704	4652.366699
105.069206	272.369507
107.013206	27.524284
107.023445	101.083488
107.049133	44190.722656
107.061424	268.393677
107.085548	353.929108
107.120819	14.933395
107.350731	21.465994
107.656876	19.998451
107.738266	15.428847
107.805222	27.47069
107.845055	11.580441
107.941353	10.641385
108.027985	62.882504
108.059174	250.872803
108.152847	37.073227
108.735214	26.414722
115.053436	66.445488
116.060585	65.904175
117.06913	219.711334
119.049065	75.816628
119.060257	79.677902
120.056946	53.321609
121.065285	596.803711
128.064819	305.29184
129.056946	417.681793
133.06604	60.63224
134.073532	312.21698
135.059402	40.704609
135.071152	133.042679
135.080276	46010.703125
135.093826	406.647095
135.775742	16.224243
135.936661	18.375156
136.553467	19.130356
136.911774	34.399342
137.523697	27.068882
155.049713	69.381355
155.059799	210.835846
155.068451	67.708092
156.056747	4959.378418
156.067581	492.463165
157.05191	849.868103
163.111633	11745.668945
164.032623	32.542473
167.060852	53.324612
184.052063	353.42514
184.063782	378.292297
185.805649	26.093737
195.08287	69.910606
212.0578	3123.648926
212.078812	41.185349
229.057617	54.975189
230.06813	5526.925293
230.091476	80.35054
296.103088	143.910706
305.1026	20170.962891
306.316193	23.194059
307.138824	15.302214
323.113861	3179.641357
323.134338	33.381496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214915
PEPMASS=448.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3697 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1
INCHI=InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
INCHIAUX=VSOUDUXMPUHJEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214915
SCANS=3432
26.479338	11.0
28.449022	11.0
42.894951	11.0
49.457718	11.0
55.810543	11.0
124.077034	152.0
139.518738	11.0
152.071747	78.0
200.224655	11.0
254.071213	75.0
254.83284	11.0
264.643463	11.0
267.738922	11.0
278.916718	21.0
280.048401	52.0
281.113892	23.0
281.187622	43.0
293.871704	11.0
331.297516	11.0
358.274292	11.0
380.672211	11.0
391.385956	20.0
408.585724	11.0
476.738831	11.0
553.939941	11.0
605.802063	20.0
657.695068	11.0
661.325195	11.0
679.052673	11.0
704.465271	11.0
759.978394	11.0
767.409302	11.0
799.48291	11.0
810.123413	11.0
850.290039	11.0
874.589111	20.0
936.287292	11.0
943.761414	11.0
953.941345	11.0
986.781738	11.0
1020.880737	11.0
1234.820557	11.0
1268.521851	11.0
1281.738159	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214916
PEPMASS=449.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parogrelil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br
INCHI=InChI=1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26)
INCHIAUX=YJMYSLFFZJUXOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214916
SCANS=3433
65.045212	504.719971
92.052483	5637.570801
92.060799	77.760544
93.072227	13.259466
125.016045	1094.801147
127.012901	69.816216
201.054474	80.31604
201.075577	39.091789
217.070282	534.294312
217.076904	100.431854
296.998291	644.401367
297.007294	117.753784
298.996582	982.354309
369.113556	222.463608
449.046722	34.414898
451.033936	273.648254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214917
PEPMASS=392.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimetotiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C
INCHI=InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3
INCHIAUX=VWNWVCJGUMZDIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214917
SCANS=3434
42.047596	87.794655
43.055485	332.743347
44.062447	681.847046
48.216534	33.746437
56.058571	1764.477905
58.073952	507.059814
70.070587	440.308411
71.07869	12104.5625
71.088974	148.155212
71.764488	21.782393
72.08474	127.721466
84.084877	1695.199341
84.092293	90.140915
86.05777	84.517799
86.084541	106.634079
86.100044	45043.496094
86.110718	489.507782
86.549652	31.325319
86.701645	14.232809
87.008766	27.267159
87.095932	296.718018
131.074051	168.481171
154.064102	270.072968
186.036957	288.534332
197.031586	296.362854
198.036758	2820.36084
204.080658	151.724213
205.089172	182.479263
206.096268	171.547272
214.031631	1940.317017
223.041687	148.935654
224.044891	103.907486
224.05426	203.818848
238.068588	2067.212891
240.066452	56.046455
241.066284	45.117813
261.99823	1265.246948
276.014526	138.920868
305.040833	5669.336914
347.08902	999.143616
392.140564	162.021805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214918
PEPMASS=425.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benazepril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O
INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)
INCHIAUX=XPCFTKFZXHTYIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214918
SCANS=3435
56.058945	237.282944
59.0569	80.085556
65.045265	234.436157
71.873444	41.746307
91.047508	23.376648
91.057121	13224.132812
91.063881	94.52562
91.569336	27.060432
95.944016	59.801159
115.055588	482.17746
117.058807	259.85675
117.071121	3724.294922
117.689453	37.92374
118.066055	17236.988281
118.075012	274.594482
118.079781	173.121582
118.085762	32.191505
120.082901	520.061096
127.055679	88.428825
130.065903	3795.914307
130.077072	36.97422
131.073166	4745.309082
133.088562	276.46402
136.074554	301.987762
142.065979	25.173513
143.07457	107.841019
144.05928	40.230862
144.080521	4760.87793
144.090698	100.586533
146.061218	158.026199
146.095947	1738.020386
146.109924	41.994347
155.059235	82.759438
160.112396	23.208136
162.090973	989.442566
164.070633	3174.136475
164.083878	29.220198
171.091141	171.664062
172.077118	348.636505
172.112961	225.225006
173.106247	72.840729
174.089447	67.482071
188.068542	80.602577
189.07608	88.477875
190.027695	42.713799
190.086288	18121.994141
190.095459	240.818222
190.103012	38.377609
191.241974	22.977116
200.070374	80.036507
201.109909	34.407925
216.064636	76.372925
217.097717	69.890335
218.085007	111.943176
229.097153	59.881355
233.092346	67.400307
235.108276	593.011108
246.148117	126.986656
247.105957	274.977905
268.134827	57.233799
277.171936	45.080849
280.134827	186.009918
305.166199	77.308105
351.111755	17.285099
351.11908	70.401253
351.149963	110.048828
351.170502	29159.027344
351.194244	217.857132
351.727264	44.169441
351.917084	18.858892
352.154266	45.110172
352.213959	27.02973
352.226318	32.851719
352.236664	85.0299
352.620331	11.495992
352.633423	16.088051
352.981995	17.089937
353.366913	19.352238
353.545044	17.696072
354.096527	20.227177
363.210571	19.662165
425.206635	674.438232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214919
PEPMASS=437.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-423562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1
INCHI=InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)
INCHIAUX=NJBFJCJKWWIKRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214919
SCANS=3436
56.058666	2506.5354
56.063667	60.260021
57.065716	143.127838
57.07888	77.64193
58.075302	69.926964
74.065018	289.191711
91.057053	409.951599
115.055992	434.965668
117.071114	6679.474609
117.079437	111.084015
117.089737	19.347755
128.046783	52.695896
131.049255	67.080315
131.085709	974.508179
131.09375	104.996208
132.045074	3284.342285
132.061615	63.620064
133.028595	32.778076
144.045914	52.810951
145.063171	19.273308
146.059143	250.868073
146.065735	73.389641
150.053024	52.542606
158.05899	89.205742
160.075745	59.940022
161.166519	48.041145
162.055389	112.903915
170.058594	181.844879
173.133713	42.391918
174.051788	89.750397
184.07486	77.38604
187.085663	30.925844
188.065247	60.136585
188.071701	92.726662
188.091095	39.173431
192.065414	869.642639
193.050629	302.959137
204.065689	123.679817
205.083893	69.78273
218.083481	188.804657
220.096954	190.830719
230.080917	308.14917
230.089478	28.73498
247.106903	850.855225
247.114243	21.708069
248.089737	57.502308
265.118347	5057.062988
265.141724	60.397915
266.117493	125.985909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214920
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214920
SCANS=3437
42.047295	155.751465
43.031281	103.085991
54.043789	12.97107
55.063396	501.032227
59.057343	2536.113281
67.061287	191.234344
70.037064	68.024986
70.070709	239.605804
78.039505	410.883148
82.071274	100.601746
84.08448	989.280701
84.099495	17.209181
86.062912	144.754807
95.049171	35.565548
95.063057	6229.570312
95.071762	116.179382
96.08329	46.110306
96.192001	16.28404
101.061096	27.862234
108.054276	90.759483
110.097969	429.673859
113.016624	77.659279
115.100601	61.082706
116.107635	509.175201
120.056572	7431.546387
120.068825	96.355515
121.329071	27.656826
124.051666	78.795151
126.093109	770.570312
142.121429	373.474274
145.050995	2412.22876
145.066528	62.699505
162.076752	66.804817
174.148743	4083.785645
174.1595	45.467983
196.10527	85.722572
253.105789	62.130035
372.156616	153.294907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214921
PEPMASS=485.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATZ-1993 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1
INCHI=InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34)
INCHIAUX=GEVQMCFWDDZLMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214921
SCANS=3438
39.037117	167.815079
39.039757	86.797684
41.053642	256.471893
66.039345	377.098633
67.049179	141.808701
77.043594	964.86969
79.058777	3629.772461
91.056862	4057.914795
93.047249	1376.011841
94.043732	1147.489868
94.055389	6724.322754
94.066666	174.045212
105.072388	894.839478
107.023842	139.146088
107.050896	69263.78125
107.062859	1221.273071
107.087616	397.708984
107.371292	12.073044
107.637604	15.325797
107.734879	42.039421
108.186501	11.0
108.713013	11.308986
115.055962	192.191299
117.071136	765.177429
121.06601	501.951294
122.073914	949.797241
128.062622	833.329285
134.073303	274.910156
135.015533	25.511305
135.080887	59735.992188
135.09523	798.301453
136.491119	45.438259
155.059174	740.609863
156.056549	8621.612305
156.068878	554.035034
157.587067	27.275362
163.11171	11897.263672
184.050369	472.045715
184.062393	446.210114
186.073929	73.623772
211.05159	71.741447
212.057907	3498.770508
230.068085	5409.399414
231.064423	98.848114
296.103394	107.371017
305.102905	15771.327148
323.113953	2949.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214922
PEPMASS=321.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FPMPDAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1
INCHI=InChI=1S/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15)
INCHIAUX=GFVHBMMZFJJYDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214922
SCANS=3439
43.029831	32.979424
59.036915	50.890194
64.985069	163.844254
84.963249	574.893433
85.975372	67.538925
86.958984	89.33931
93.048019	70.801186
94.992226	225.316437
108.044083	145.820984
113.00061	46.19318
118.051491	22.432489
119.03421	44.451107
121.052444	115.199303
130.038269	55.812439
134.046722	530.855896
146.044846	74.434982
147.06633	469.94751
149.967987	57.866222
150.061859	164.859299
151.072144	686.526245
162.97287	131.994385
163.072372	249.942368
163.98703	162.53093
167.072586	144.944809
172.062622	169.453018
177.087326	80.381531
189.087357	471.751587
190.073624	42.624672
206.089096	64.874077
207.09906	190.341324
209.094788	290.751831
222.078217	101.014717
227.10434	210.644257
239.105957	942.497437
241.051651	60.420704
241.998718	74.551849
253.058319	155.369217
261.054443	31.12495
273.066223	429.480255
283.070923	284.75882
285.067749	74.173103
301.084869	132.651825
303.076599	1151.221558
303.089386	84.569633
321.087341	1238.408081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214923
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orbofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O
INCHI=InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)
INCHIAUX=VJDOPFARMOLELX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214923
SCANS=3440
41.052433	395.391113
43.030697	138.50853
43.042522	376.066223
44.027477	109.810677
44.062031	573.710327
55.027283	10439.845703
55.034061	166.135941
56.022499	515.751587
56.057735	980.598267
57.04158	322.9534
68.057503	106.982208
70.034859	450.284729
72.050003	4532.371582
73.033524	453.47937
74.028824	215.437347
74.064461	127.828476
82.033081	246.923126
83.028809	291.160156
84.048203	1361.790161
91.044746	394.621368
96.045738	231.160156
98.025658	849.462646
99.020981	1615.403198
99.056679	228.845535
102.05706	453.059814
103.044479	251.745926
106.06707	1278.873413
108.069153	880.842041
110.023628	251.255188
110.061226	205.946609
111.055161	273.243073
115.049805	49.574024
116.036491	126.077232
118.053009	2100.739746
118.065529	105.804619
120.078979	147.449829
127.050995	6967.70459
129.044449	479.024963
130.039536	113.792885
131.061249	9397.936523
134.086319	136.798569
135.069794	163.242706
135.079269	9442.133789
139.050476	6381.594238
145.076279	592.710693
148.087204	2516.097168
153.065674	90.57402
157.07515	549.698242
160.075348	423.764465
162.102814	1519.712158
169.061981	105.53363
175.086365	257.900024
177.101105	131.182907
181.061172	1605.545166
185.071274	1321.233765
200.081833	3065.254395
202.096954	6425.004883
202.118164	65.319572
203.083206	590.383545
204.978928	23.668684
214.095886	400.710693
219.124313	236.053391
220.107864	135.012115
227.092468	1815.007446
228.076294	7648.379883
238.097641	194.939514
245.103928	3302.326172
255.123291	1019.848022
256.109161	837.855591
257.103302	1458.728638
262.130188	3338.881836
263.141571	83.384697
274.130188	382.409302
281.104523	917.037842
299.113831	5334.223145
316.140167	2989.256348
317.127167	536.40741
334.137573	114.875801
334.150726	10429.932617
334.169159	67.40818
345.157806	234.527054
362.126526	83.15979
362.182312	36675.121094
362.404602	45.360851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214924
PEPMASS=415.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tisocromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O
INCHI=InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)
INCHIAUX=CXGGLKVQGDLNGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214924
SCANS=3441
39.038097	128.730591
44.062489	227.985107
46.077339	3276.033936
46.598854	10.591736
55.063652	2857.71582
77.043495	92.446297
83.089577	6148.16748
91.057045	332.505737
106.044601	101.087608
108.058525	279.81485
121.029411	129.623138
121.066284	103.02314
136.053009	1252.778442
151.075317	5036.871582
163.040268	349.2117
167.069031	318.654541
169.030716	418.308228
178.062317	1007.322571
190.085373	88.609917
194.058472	125.904137
197.025299	398.18573
215.037247	4032.16626
216.047699	101.347237
227.035446	63.935535
243.031921	11872.458008
243.050903	73.454552
244.143295	10.816529
271.027008	260.428101
288.053436	150.234726
314.068787	1725.853149
370.133148	265.239105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214925
PEPMASS=358.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enecadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1
INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214925
SCANS=3442
39.038006	119.137314
41.052368	314.719818
42.047703	116.777328
55.062817	239.720871
56.057629	58.027382
67.060753	94.439941
69.075851	1083.893799
70.071144	515.486145
83.076599	41.114685
84.084785	838.441406
86.100464	1296.547607
96.083046	421.081573
98.098709	5748.132812
99.111656	100.082436
111.105057	221.311188
112.116051	125.447693
121.04657	55.909954
123.023872	79.563049
126.035294	40.128403
146.039948	219.421768
154.037964	19.586414
154.111023	28.449001
154.158936	18953.519531
154.170105	102.715324
155.287766	20.150738
155.5923	14.147661
155.951157	11.26605
205.076965	317.620422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214926
PEPMASS=412.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bimiralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214926
SCANS=3443
41.053299	252.850098
42.047344	482.584625
43.04195	150.656113
45.046028	203.134735
54.044132	56.835587
58.075863	136.628555
68.031151	381.758759
68.055191	60.086166
69.050865	6156.73877
69.076485	19.995777
70.033691	119.872894
70.071396	257.531464
72.049141	243.682571
72.208145	25.035851
81.050133	18.99103
84.050842	74.709778
86.063614	402.745819
88.080559	61.780773
94.042953	954.85083
95.064163	116.032066
96.058464	181.014923
98.072815	43.49099
110.059975	98.465416
111.067276	268.363037
113.072083	9103.537109
113.087128	24.630953
114.056694	66.551804
114.069786	33.515232
120.057175	84.789238
137.08168	58.013092
138.044754	60.967606
138.066605	1348.025757
138.079193	18.67557
139.08609	49.858345
141.026871	164.615005
145.050903	51.053535
163.096237	26.566727
165.058243	25.565346
166.041351	64.271385
167.079163	11.208825
168.036743	817.68927
176.049088	40.336807
181.109222	286.582275
186.046722	166.231674
188.042496	735.641968
209.068176	45.643993
210.055542	134.725601
213.037689	28.913986
216.068939	111.895081
236.075577	38.561829
241.091064	17.720217
256.08136	194.710983
264.98175	19.538836
280.100922	616.494568
307.113525	49.444332
324.1138	71.999268
348.137909	134.11731
368.144165	1662.210815
392.164459	1214.141968
411.987793	29.390696
412.117249	12.45028
412.139618	63.082722
412.170471	29617.197266
412.193542	213.969345
412.230316	14.172356
412.94812	12.569867
413.247498	15.935955
413.929077	20.528259
414.169495	27.141386
414.260071	18.24505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214927
PEPMASS=392.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214927
SCANS=3444
42.047436	60.447517
59.057007	657.628784
84.084534	284.612488
86.06369	62.427303
110.097824	236.577972
116.107826	178.986145
142.122772	181.388794
174.148529	2168.186523
174.162933	64.821854
191.073074	88.113853
196.130219	768.269775
392.208282	60.840538
393.232178	61.664379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214928
PEPMASS=370.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214928
SCANS=3445
28.182249	34.633137
28.905621	30.717421
39.037941	185.994949
40.446911	54.714607
41.053604	238.415634
42.048153	328.604614
44.062485	88.088966
55.063435	608.796997
56.058319	374.282562
57.078346	236.663422
58.073586	321.154114
59.057404	11257.263672
59.065033	72.04229
59.761047	26.111538
59.90435	36.410275
65.046677	59.097843
67.047287	54.298988
67.060547	818.50415
68.056068	479.975372
69.063438	42.127048
70.070969	1811.221436
70.998985	18.502632
71.054024	90.086647
72.086601	214.312607
74.065163	247.174866
77.044502	235.549332
78.037392	81.895317
79.045769	76.554718
79.058502	414.970215
81.073318	247.916046
82.069572	1039.819458
83.068832	145.63736
84.084656	5970.629395
84.092293	59.529808
84.099045	53.528412
85.068588	66.327278
85.080948	52.816978
86.063591	982.94104
91.057198	252.292114
93.073433	120.966095
94.068802	82.138214
95.053482	69.700378
95.062981	1391.851929
95.075386	187.975037
95.080208	98.859268
97.091026	39.814297
98.061935	22.296385
98.099327	410.637085
100.077881	820.376465
102.094521	196.297241
105.070572	76.878204
106.042397	88.526779
107.052017	277.470428
108.08149	175.617767
109.06752	137.2108
110.098122	2434.862793
112.11441	63.194778
115.10006	467.645508
116.108223	4243.206055
116.117897	40.159824
117.104538	49.003017
120.056824	1355.833374
121.029404	279.002686
123.082443	57.402355
124.051834	275.036835
126.092041	6057.182617
126.106422	73.516914
130.122421	78.330421
131.091003	102.852203
131.095947	304.831726
136.053802	167.675476
139.075439	307.901062
139.099487	97.300034
140.106827	42.802834
140.111801	52.412884
142.12291	3555.460449
142.131714	50.324711
142.705246	24.034983
145.051178	348.23645
149.06012	29.24774
156.101089	79.839096
163.075607	41.036488
166.062943	43.717422
167.069962	201.472046
171.125122	824.500793
174.111588	15.852427
174.14888	30813.642578
174.158417	132.289185
174.165421	46.932583
174.264435	23.390055
174.902542	13.969991
175.142685	80.003922
175.274734	23.811892
175.430573	11.770895
175.698303	18.057041
176.354004	18.735077
180.081345	17.490864
195.101913	27.030596
196.100433	31.061756
338.197601	99.329414
370.222748	70.550896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214930
PEPMASS=402.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1
INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214930
SCANS=3447
43.031059	247.005157
53.048203	60.589874
67.061081	50.546337
70.072029	197.232971
77.043716	776.208557
87.029945	669.729675
95.051315	38.854713
97.066071	38.231255
99.046326	76.287865
101.06057	29.880533
114.03849	3635.781738
114.96769	51.800808
115.097076	24.208315
116.052933	73.036781
121.062126	22.267885
125.096703	27.852497
128.051712	470.065613
130.065994	909.405579
137.060791	50.660866
144.044647	2488.053711
144.057938	59.91309
160.042801	1569.40686
161.040482	168.739273
170.060898	72.843597
172.076019	683.382507
188.068283	125.722397
199.083984	79.401665
243.076035	687.838684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214931
PEPMASS=384.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL301166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O
INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3
INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214931
SCANS=3448
38.978252	22.555614
39.03793	21.469013
41.052322	65.92086
43.031464	30.010595
43.067192	74.673386
51.033073	31.919184
59.05756	205.218475
65.046318	44.469738
78.038368	353.531067
78.051987	30.244057
79.046242	157.577454
92.053062	171.302216
93.05999	324.714447
93.068916	19.414951
95.088142	21.573059
96.047485	102.356277
97.067245	38.195747
104.05233	29.323462
106.066986	60.545349
107.088844	24.989027
108.043816	29.921703
110.062134	21.194324
117.058678	79.406479
130.064972	49.530632
131.074142	74.901031
136.972427	26.154913
142.078033	74.934067
144.081192	243.30069
145.026566	19.759085
152.060715	24.103821
167.071915	97.621414
170.071976	27.469202
177.050323	23.778526
191.009613	22.334736
191.064514	33.80022
194.09845	18.770334
204.074417	30.275457
204.080811	218.031204
205.082047	18.445448
210.043121	32.589363
215.072357	31.360384
216.062866	25.101395
217.067825	26.168358
218.094452	116.329453
220.111526	288.082001
229.069336	38.478878
229.089493	28.881001
232.07547	53.458088
244.055405	30.849998
247.108124	18.616657
248.108551	18.480186
249.095398	61.520645
254.074646	20.625881
257.064117	84.084869
259.042145	31.884827
268.091309	24.831741
269.099945	39.583256
272.088409	24.955267
277.058472	27.720667
282.072754	38.981544
285.055817	60.151184
286.045715	39.930481
286.064575	128.68454
286.075195	40.111961
288.100952	31.964712
289.064423	28.135839
293.08075	53.633343
297.097382	49.171284
298.063965	573.656433
298.069824	138.919373
298.082184	75.526115
299.049316	23.72665
300.093292	19.03034
303.067535	34.176018
306.053589	78.391014
308.105225	42.439384
310.065674	28.59635
312.081635	285.86554
313.051453	339.991974
314.055511	26.474539
314.060242	563.061279
314.069885	54.486893
314.095032	154.202118
316.098419	37.074116
318.088684	110.657219
319.105927	24.234554
320.110962	55.410748
321.076508	21.746902
322.063934	104.271019
323.07431	274.721344
324.072968	24.53208
324.079224	393.794312
324.084412	140.587158
324.108643	17.770851
325.076782	19.356359
325.091034	20.850433
326.059113	866.417786
326.068298	103.608414
326.078308	22.427423
326.095917	299.213928
327.094971	62.183361
328.110718	127.917603
336.07962	63.466789
336.10318	21.760891
337.051147	198.779816
338.061127	21.377619
338.09671	1620.909546
338.108246	39.806583
338.4617	21.665638
339.106689	174.123016
340.074219	219.689117
341.084656	304.947174
342.054962	51.648212
342.082153	19.49559
342.093964	107.619247
347.09314	37.112652
349.073517	93.933945
349.087708	26.76861
350.059753	38.673748
350.095337	249.070908
351.067505	184.177231
351.095551	19.440409
352.06015	47.73172
352.075592	3225.734131
352.088013	119.412971
353.069244	21.261576
353.092041	22.853359
354.093384	73.155159
355.099213	315.947906
356.106537	473.640228
356.120026	17.940666
364.095184	126.114594
365.090424	17.049726
366.091217	1198.560669
366.105316	40.971539
367.098328	1228.636475
367.125916	33.650608
368.073639	41.720764
369.078094	982.375916
370.086823	26.584209
382.081909	50.203396
384.102081	5429.204102
384.126129	62.779976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214932
PEPMASS=406.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL301166 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O
INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3
INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214932
SCANS=3449
67.060127	58.403774
109.065651	52.532558
138.962769	38.393612
405.191589	17.476879
405.221893	51.499569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214933
PEPMASS=390.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indeglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1
INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214933
SCANS=3450
43.031094	88.298454
55.026947	126.526207
71.055908	30.800755
77.04332	2383.95166
79.058876	281.372467
80.950729	25.709356
92.028763	735.76239
95.052315	148.889694
105.04718	96.66526
107.050507	1750.222778
113.060768	33.303188
123.044289	976.630432
125.060623	179.503952
135.055588	575.070374
145.050171	43.300644
158.059448	53.329189
160.074921	955.938721
171.010361	1349.79126
173.08223	117.807281
201.078979	36.797874
202.083466	98.1353
219.08812	392.849731
219.096527	42.276764
330.079071	171.609543
330.086517	21.334124
391.211975	49.130962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214934
PEPMASS=461.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OSU-03012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cc3c(cc2)c2ccccc2cc3)cc1
INCHI=InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
INCHIAUX=YULUCECVQOCQFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214934
SCANS=3451
117.056885	44.283936
127.036163	101.136147
131.060745	172.618347
132.069077	888.928284
154.046097	208.55542
157.066986	98.309601
161.048843	67.647461
181.057724	219.763229
202.059616	316.52771
203.08432	915.456543
308.130768	633.565186
309.139191	1260.937378
334.132721	209.8508
364.122742	91.680885
384.130615	309.52478
387.111145	583.939941
404.136719	13557.519531
404.176666	19.20463
406.163879	15.4581
416.139862	35.439365
461.151978	36.79311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214935
PEPMASS=461.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL61211 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1
INCHI=InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)
INCHIAUX=BATSJXIVNKJCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214935
SCANS=3452
92.052834	121.0
93.062256	86.793991
105.055504	102.764809
127.036667	250.478943
131.06102	572.584656
132.069046	2147.14209
154.045441	337.332428
161.051315	341.442932
181.056488	602.225647
181.068146	94.794853
185.043915	81.412018
201.064102	143.561401
202.058167	1075.613403
202.0784	123.087547
203.085541	2812.932861
282.124847	88.175964
286.079865	53.618896
292.114685	125.351051
308.13092	1047.365112
309.138916	3467.875244
309.153687	82.945099
320.126404	109.296158
334.133392	268.402405
335.141907	531.915283
364.124237	465.619019
384.131042	1021.938354
387.11084	1267.731079
404.137177	25369.265625
404.163483	189.673798
404.213226	20.941635
404.721771	10.441202
405.896271	45.940769
408.850677	36.559666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214936
PEPMASS=478.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214936
SCANS=3453
41.054028	138.74678
43.031132	48.948704
43.067612	108.610634
44.062164	647.913452
45.045998	249.117554
53.048244	728.379578
55.02705	329.638397
55.063038	203.702896
56.059582	91.316811
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58.037464	55.81781
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67.061661	48.739994
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69.076492	65.728813
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73.070747	355.430817
80.951202	88.876137
81.037689	2741.634277
81.048241	62.485683
83.052826	433.212524
84.084137	61.905067
85.068588	80.289879
92.052628	73.95208
95.075821	40.536682
98.062691	106.922073
98.102448	124.390907
99.046425	9987.986328
99.056122	191.411621
100.114342	2052.530518
101.062309	95.733696
103.055901	42.957703
108.046494	201.504074
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110.062103	1462.514893
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121.100891	15.08633
123.080139	27.294678
124.078339	117.042923
126.055367	66.446518
126.091713	139.61319
126.129356	234.030609
127.040123	2326.26709
127.055588	398.421844
128.062759	4151.145508
128.074173	64.222771
128.143921	1629.23877
129.086792	32.340752
131.049393	318.384216
138.055389	841.976379
138.0914	295.254242
145.062958	29.327206
147.026825	2136.238281
151.113617	77.47435
152.069824	59.742737
154.086395	76.024345
155.060883	149.815155
155.123779	56.359196
158.154648	86.381126
160.160553	108.95887
160.169434	3753.352051
166.086365	1398.831787
168.136963	23.801723
170.117706	21.119591
174.013077	100.702194
175.021103	13745.558594
175.035355	120.703484
175.847412	36.819176
176.281082	15.396325
177.016998	382.550781
182.153122	299.748108
184.096634	1031.750244
193.031937	3295.612793
196.132568	145.592834
208.175278	42.023441
212.129227	109.791252
236.165375	402.422974
240.196045	940.749756
254.175095	7350.621582
254.192032	50.304768
255.59201	11.664524
268.190887	3672.926025
400.195709	57.755146
428.186005	181.460373
432.220459	110.860283
446.200104	5464.626465
446.229584	37.362755
446.254974	48.063774
448.18689	154.618683
460.215668	175.039871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214937
PEPMASS=500.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214937
SCANS=3454
43.031029	42.159847
95.08654	39.074078
149.021286	50.941055
175.022003	160.102768
182.152206	251.776459
215.013504	101.646141
254.175262	64.691826
268.192474	97.40416
308.183441	713.810913
341.044861	973.765869
500.207916	2700.672119
500.232452	71.89415
501.200714	110.601814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214938
PEPMASS=514.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quilseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2
INCHIAUX=NCEHACHJIXJSPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214938
SCANS=3455
77.025581	83.0
113.021637	87.0
119.029053	530.0
125.039322	117.0
127.035439	873.722351
127.054688	105.0
139.034973	1130.832764
140.029358	107.0
141.013458	414.0
142.062439	74.0
145.04686	94.0
145.058197	81.0
147.035767	253.0
152.049911	1075.044922
155.069016	107.0
156.038635	137.0
169.059631	128.0
172.05632	117.0
175.033615	88.0
180.056061	73.0
181.058502	100.0
187.037125	113.0
197.051041	367.0
197.05925	80.0
202.066803	63.0
203.050339	96.0
219.039642	73.0
227.056747	66.0
235.468536	61.0
238.048798	1257.421021
256.059448	178.589737
265.058319	137.0
265.063965	211.0
266.043823	251.0
271.061584	1119.0
272.400543	46.0
279.068878	46.0
280.077301	92.0
288.039551	82.0
288.050201	91.0
293.640228	78.0
296.051208	105.0
297.336243	72.0
307.102539	67.0
312.068451	59.0
319.096588	100.0
322.066162	75.0
326.066864	104.0
336.483368	48.0
337.091553	45.0
338.078461	67.0
342.098633	79.0
346.078308	77.0
357.07724	97.0
375.999329	52.0
376.076385	5630.834473
376.104401	183.0
377.342468	53.0
382.070862	87.0
383.081268	1310.0
384.095612	94.0
391.056671	49.0
391.07843	81.0
392.072968	52.0
395.110962	80.0
396.084778	339.0
402.078308	68.0
402.106659	121.0
403.066772	161.0
403.085999	15455.0
403.21286	96.0
403.522003	48.0
403.764984	68.0
404.032959	100.0
404.693359	54.0
405.078949	701.226074
405.116821	81.0
406.698975	73.0
407.073059	1212.15564
407.091522	132.873276
409.10022	65.0
414.066895	257.0
418.091492	282.0
419.106934	80.0
421.079987	318.0
422.819153	60.0
423.092957	17611.28125
423.117493	266.0
423.139465	52.891891
423.756226	52.0
424.163818	78.342468
424.33194	64.0
425.07962	71.0
426.071991	3732.586182
427.095886	78.657898
427.414276	49.0
427.566895	45.0
428.092773	301.576782
429.052338	103.0
429.066101	229.0
431.080658	1557.107056
431.107605	117.0
431.228271	75.0
432.448914	58.0
441.089539	154.0
441.988983	86.0
443.098572	1429.217407
444.079254	537.856567
446.063019	78.0
449.072784	1414.216187
450.10907	102.0
451.08725	8129.230469
452.110107	133.987564
452.143372	99.18148
452.51474	76.0
453.059479	61.0
453.77182	52.0
469.064392	75.0
469.082733	193.0
471.092255	1202.513794
471.11438	46.0
472.087067	97.0
591.140259	67.0
648.959534	83.0
661.591858	92.0
711.134277	88.0
756.47522	90.0
792.357666	62.0
793.463379	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214939
PEPMASS=380.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Licofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
INCHI=InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
INCHIAUX=UAWXGRJVZSAUSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214939
SCANS=3456
48.801891	11.0
53.66864	11.0
55.062393	118.0
57.078575	36.0
69.039955	119.0
74.072098	118.0
95.08654	29.0
96.261642	11.0
98.948814	11.0
113.060043	115.0
117.071045	80.0
125.016327	906.0
128.062286	421.0
129.059402	116.0
129.763336	22.0
132.348755	11.0
133.103256	107.0
150.021851	80.0
154.063431	116.0
169.237335	103.0
178.974442	41.0
180.081345	104.0
216.090576	124.0
224.150421	91.0
230.089005	34.0
230.096146	141.0
231.100647	179.0
235.982162	68.0
239.700195	11.0
242.101334	119.0
243.092087	103.0
243.234131	11.0
245.120224	185.0
265.060699	279.969238
265.07196	156.030762
267.338165	57.0
275.238342	102.0
298.163544	248.0
299.166412	2899.135254
300.47522	28.0
306.098755	95.0
306.109741	67.0
308.232025	102.0
319.110626	92.0
321.127319	1719.636475
321.142334	164.0
321.164856	82.0
322.114075	116.0
324.076141	137.0
324.542847	33.0
332.124207	85.0
334.135742	4278.307617
334.162415	23.0
335.78653	22.0
336.154083	148.0
337.154968	108.0
343.70697	58.0
346.279938	90.0
347.180695	83.0
363.286041	108.0
380.142456	1609.0
380.984863	13.0
383.029266	44.0
402.106659	21.0
453.089569	11.0
481.97937	11.0
529.554749	70.0
534.143921	11.0
572.591919	11.0
685.3703	11.0
785.035461	11.0
946.504272	11.0
1144.250122	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214940
PEPMASS=321.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FPMPDAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(N)c2ncn(CC(CF)OCP(=O)(O)O)c2n1
INCHI=InChI=1S/C9H14FN6O4P/c10-1-5(20-4-21(17,18)19)2-16-3-13-6-7(11)14-9(12)15-8(6)16/h3,5H,1-2,4H2,(H2,17,18,19)(H4,11,12,14,15)
INCHIAUX=GFVHBMMZFJJYDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214940
SCANS=3457
84.959602	1379.112183
147.06871	121.524857
148.963028	372.848267
152.078339	56.479507
162.975327	164.140808
163.987457	471.939697
164.07634	57.28923
189.088409	73.738029
207.099991	51.682365
239.106812	264.8125
253.059311	176.907272
303.075104	155.627884
321.089081	147.364624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214941
PEPMASS=448.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3697 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)cc1
INCHI=InChI=1S/C23H21N5O3S/c1-14-8-15(11-24-10-14)19-9-17(18(13-26-19)23-25-6-7-32-23)21(29)27-12-16-4-5-20(30-2)22(28-16)31-3/h4-11,13H,12H2,1-3H3,(H,27,29)
INCHIAUX=VSOUDUXMPUHJEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214941
SCANS=3458
57.988358	51.017239
67.053741	23.171709
68.057037	23.08185
78.033714	271.592377
80.047302	21.580275
81.057617	40.76236
83.047997	16.81575
93.04512	17.269184
93.057137	30.252512
95.073494	45.070454
104.049423	43.703022
106.028397	182.097656
108.045052	48.275558
109.052399	243.194305
110.006012	25.467722
110.046181	21.863167
121.042213	27.548912
123.067421	42.356606
124.075569	552.271362
126.055916	29.58543
132.04483	64.932159
137.047226	131.416443
148.02179	31.381477
152.069916	1455.679443
153.065567	380.214691
181.0755	46.126396
193.075851	20.770752
194.068405	12.199213
225.046631	46.223171
227.052872	111.931129
227.059036	18.072304
244.056412	15.905716
252.057755	178.368362
252.060257	47.56369
253.065628	305.050354
280.053528	4703.799316
280.074463	11.194923
280.078613	11.103791
281.080597	21.469143
282.051239	285.704437
297.080353	40.247391
370.127991	21.805027
448.143188	154.40332
449.15271	33.192612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214942
PEPMASS=449.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parogrelil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]nc(OCCCc2ccc(Cl)cc2)c(NCc2cnccc2)c1Br
INCHI=InChI=1S/C19H18BrClN4O2/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26)
INCHIAUX=YJMYSLFFZJUXOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214942
SCANS=3459
65.038933	731.390503
92.049316	6910.193359
125.014503	1062.515625
127.011871	327.015076
217.071747	1213.0
296.999023	1364.773804
298.995972	1132.367798
451.035126	431.644135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214943
PEPMASS=392.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimetotiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2c1cc(S(=O)(=O)N(C)C)cc2)N(C)C
INCHI=InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3
INCHIAUX=VWNWVCJGUMZDIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214943
SCANS=3460
42.0341	289.233368
44.050205	443.677246
44.979752	143.607788
56.04953	1420.010254
56.05648	75.909561
58.064903	682.829346
70.065544	423.138702
71.072815	10886.726562
71.083908	97.274666
71.824745	13.966795
72.081184	182.460617
72.089989	11.157379
84.080788	1670.851807
85.076408	72.469505
86.08638	81.584351
86.096306	45730.902344
86.107651	402.944092
86.36602	92.969917
86.372063	40.548767
86.496857	17.123686
86.680122	29.668064
86.752464	23.217562
86.795067	18.433359
86.828079	25.28874
86.836861	12.773222
87.092522	37.710461
87.250298	22.171022
87.255943	11.913273
98.030319	10.431209
105.069527	236.78717
116.048538	49.049984
131.073212	56.000454
135.012527	53.998817
146.006134	11.247972
154.06427	349.201233
161.029388	103.751419
166.066116	56.268944
171.026871	36.239456
180.078156	55.087482
185.029816	49.385246
186.037506	478.039948
197.029327	405.409943
198.03717	3356.822021
198.04631	76.972092
204.081665	194.220764
205.088043	302.227142
212.048599	74.627594
214.032196	2215.537109
216.02565	66.522942
223.04303	375.282074
236.052124	11.456047
237.057358	102.353828
238.068695	2417.657227
238.094482	50.001621
239.073563	237.732819
240.062607	46.14621
261.998993	1215.452637
263.007996	66.95668
269.034729	84.353455
276.004761	15.328134
276.016571	213.640945
305.040619	5524.36084
306.070953	12.82488
307.028473	69.171585
307.039337	165.142838
307.056641	48.617073
315.124756	31.584938
347.087738	1107.935791
347.102783	138.767212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214944
PEPMASS=425.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benazepril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O
INCHI=InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)
INCHIAUX=XPCFTKFZXHTYIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214944
SCANS=3461
55.018139	68.673996
55.041748	40.471642
56.050533	158.437714
65.03772	307.655853
68.048805	50.795681
86.024635	45.39098
90.0467	22.692429
90.935493	33.809471
91.053963	10908.351562
91.063232	147.502975
91.646187	32.870285
91.681877	22.485931
103.054817	24.957996
106.064812	83.259438
109.068214	57.245758
115.054626	343.617523
117.057259	158.612656
117.069771	3868.288574
117.082291	71.958229
118.065079	17095.677734
118.073608	233.041351
118.078545	157.122009
118.76046	12.105927
120.080582	662.014832
120.2565	11.113858
130.065033	3767.474609
130.072647	58.95121
130.083023	33.074493
131.046753	12.434042
131.072617	4545.245117
131.085114	44.615204
132.077438	199.005096
132.095734	47.409542
133.087875	238.952545
136.077164	160.160446
142.064163	98.323959
144.080765	4674.461426
144.093063	177.525146
146.096069	1858.440063
157.075623	25.091513
158.096359	202.562149
159.067276	31.025784
162.09079	1242.73584
162.833862	22.593168
164.070526	2919.410889
164.087067	54.17577
171.103821	14.440153
172.075394	222.905914
172.094818	37.537434
172.111771	264.661743
188.071472	154.407242
190.035355	28.899445
190.049164	28.846489
190.086243	18951.974609
190.100632	84.841316
190.10762	33.832127
190.124298	12.701344
191.00798	11.332316
197.10704	38.726768
200.092621	33.106644
202.088409	63.406834
217.09726	76.955147
234.147903	37.469822
235.10228	175.564514
235.10881	365.726501
247.108887	279.826935
259.109711	61.256855
268.13324	114.48642
273.12384	71.885025
287.159027	16.261814
323.176666	81.950661
333.152191	64.447861
333.163666	60.313602
351.126801	39.632057
351.153168	109.207985
351.170258	28723.716797
351.18161	43.518192
351.19342	115.181732
351.21405	13.557021
352.18576	47.563385
352.197723	86.951752
352.507355	17.960752
352.579468	31.760839
352.624237	11.213056
352.881958	24.368145
352.915497	19.358772
352.972321	11.354818
353.452698	12.199766
425.204285	327.045227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214945
PEPMASS=437.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-423562 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(C#N)ccc(CCC(=O)O)c1
INCHI=InChI=1S/C26H32N2O4/c1-26(2,14-19-11-20-5-3-4-6-21(20)12-19)28-16-23(29)17-32-24-13-18(8-10-25(30)31)7-9-22(24)15-27/h3-7,9,13,19,23,28-29H,8,10-12,14,16-17H2,1-2H3,(H,30,31)
INCHIAUX=NJBFJCJKWWIKRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214945
SCANS=3462
56.049698	3804.68457
56.057411	28.415516
57.07003	303.752594
74.059486	536.741455
74.062843	135.545074
91.054123	634.561829
104.050522	94.402374
115.054901	456.574799
116.049759	117.101753
117.069664	14225.349609
117.086037	86.852501
117.092461	72.557449
117.64875	12.896545
118.066353	164.252045
129.070648	222.962357
130.062759	79.342339
131.085098	2314.856201
131.098907	67.235062
132.044601	5832.969238
133.076035	16.611435
144.041489	129.591385
145.053986	120.866005
145.064163	36.377541
146.059586	897.443298
150.055588	205.093796
158.061707	64.435165
159.045105	123.468056
162.055084	190.973511
170.059006	435.995819
173.133545	209.881317
174.056076	237.846527
174.227661	36.210632
184.07695	103.035416
187.087265	100.13591
188.070038	319.580444
192.065186	1463.933105
193.049515	589.074463
204.064255	203.66716
210.080978	77.207008
218.082123	200.569809
220.097137	204.922791
230.079514	332.88031
247.107986	1849.536621
248.0914	157.875
265.118103	9927.216797
266.140106	56.248951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214946
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214946
SCANS=3463
42.036335	124.346481
55.054569	538.532166
56.049564	214.70697
59.049324	2083.290283
66.033257	170.69574
68.022987	133.718307
70.065712	141.022552
78.03405	403.304138
83.070648	106.047897
84.080452	755.687378
86.097008	131.321152
95.060188	8156.654297
100.07415	77.845093
107.049438	100.580284
111.099518	276.712646
115.098976	197.963333
116.108192	400.236298
120.055359	10325.808594
120.071144	81.385933
126.091148	501.151062
142.122803	261.656403
145.050568	2417.074219
174.148895	3044.904541
175.002869	19.225359
228.115463	73.692963
230.112411	109.726746
373.161346	160.166245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214947
PEPMASS=485.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATZ-1993 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cccc(C(CC)n2nc(C(=O)O)c3c2-c2c(cc(OCc4cncnc4)cc2)CC3)c1
INCHI=InChI=1S/C28H28N4O4/c1-3-25(20-6-5-7-21(13-20)35-4-2)32-27-23-11-9-22(36-16-18-14-29-17-30-15-18)12-19(23)8-10-24(27)26(31-32)28(33)34/h5-7,9,11-15,17,25H,3-4,8,10,16H2,1-2H3,(H,33,34)
INCHIAUX=GEVQMCFWDDZLMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214947
SCANS=3464
39.023289	200.766571
41.039398	271.389526
63.283546	10.648432
67.041496	122.398254
77.039062	720.943176
79.054253	2405.618896
79.063599	124.749825
91.054237	2812.913086
93.044426	1014.018311
93.068939	64.484322
94.041229	572.474182
94.052498	4476.230957
95.058167	169.031128
105.069695	418.742523
107.021431	90.148788
107.048721	39622.453125
107.061111	321.329651
107.085144	562.99054
108.835831	34.484318
116.056259	91.053993
117.069962	421.412872
119.048119	161.7491
120.058319	143.649139
121.064415	300.999298
122.073265	904.994263
128.060913	495.084625
134.073029	186.031357
135.058273	97.414291
135.080032	43955.703125
135.09465	340.539032
135.103271	35.031361
135.321243	45.023342
136.914139	48.265503
155.06105	145.280823
156.056549	4606.59375
156.067383	292.266937
157.051971	516.343567
163.111496	11475.415039
163.120178	124.284431
163.1297	135.374191
184.051956	154.866531
186.077393	180.234848
212.058014	4147.568359
230.068329	5460.958984
278.093719	169.03064
305.103058	19219.369141
306.120392	68.679794
323.113831	3362.065918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214948
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orbofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCNC(=O)NC1CCN(c2ccc(C(=N)N)cc2)C1=O
INCHI=InChI=1S/C17H23N5O4/c1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19/h3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25)
INCHIAUX=VJDOPFARMOLELX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214948
SCANS=3465
44.049149	155.825882
55.017868	3428.616943
56.013355	375.549591
56.048843	245.103394
72.044281	1017.512512
73.027115	104.659798
83.024101	143.903275
94.066696	162.692703
98.023575	239.784012
99.018204	779.001221
108.067177	667.049927
118.052315	1041.459717
127.049583	2796.588867
127.059151	92.871887
131.060059	4399.973633
132.080811	116.408577
135.079025	3824.822266
139.050201	3389.879883
145.076797	232.63121
148.086746	1479.360718
160.074417	131.660065
162.102158	534.127747
169.059586	314.418579
177.101578	82.228714
181.06012	425.36676
183.055252	106.207321
185.068146	428.090271
187.07431	71.979843
199.069183	168.948669
200.082047	1261.832642
202.096252	2199.242188
203.081177	248.263672
227.092102	496.879425
227.099594	506.617035
228.077087	3110.880371
255.12381	657.754395
257.10202	591.785767
257.115051	79.362946
262.129639	2101.027344
281.101074	261.716187
299.111969	1839.458496
316.141785	1083.699951
317.123413	148.680862
334.150665	4085.803955
345.153015	289.601257
362.182068	12775.874023
362.239868	387.927795
363.166809	37.232178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214949
PEPMASS=415.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tisocromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CC(C(=O)NC(C)CC(C)(C)N(C)C)OS2(=O)=O
INCHI=InChI=1S/C19H30N2O6S/c1-12(11-19(2,3)21(4)5)20-18(22)16-9-13-8-14(25-6)15(26-7)10-17(13)28(23,24)27-16/h8,10,12,16H,9,11H2,1-7H3,(H,20,22)
INCHIAUX=CXGGLKVQGDLNGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214949
SCANS=3466
38.016018	96.0
40.81987	11.0
46.065762	110.0
55.054565	193.0
64.167953	11.0
73.239273	11.0
83.08757	118.0
88.433571	20.0
108.058357	98.0
133.278442	11.0
151.073807	213.0
165.569458	11.0
178.063705	105.0
215.034515	95.0
243.028412	507.0
243.040604	56.0
255.178848	11.0
314.068939	75.0
413.444611	11.0
477.17157	11.0
564.885437	11.0
645.135559	11.0
683.42688	11.0
829.404175	11.0
1025.782227	11.0
1028.097656	20.0
1045.983765	11.0
1276.938965	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214950
PEPMASS=303.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EF-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F
INCHI=InChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)
INCHIAUX=JGGDSDPOPRWSCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214950
SCANS=3467
28.874151	40.910538
42.033855	205.04277
43.019012	123.504448
44.046608	62.351109
48.025105	84.942986
51.00473	42.664486
52.01981	49.622066
54.034184	456.385681
60.024387	743.765869
61.009357	317.957306
62.040287	71.863777
68.037186	539.60907
69.008797	506.09848
72.023766	96.10643
78.015739	160.774948
80.030548	76.463089
81.044449	1781.715576
81.054367	41.082405
82.040764	40.324066
82.052498	271.432465
84.031723	838.187927
84.038284	64.622314
92.030228	143.503494
96.01812	397.280304
97.038658	170.791855
103.00666	33.799179
110.022415	69.339714
114.030113	505.046265
119.001511	65.574837
122.022087	75.185898
130.027237	1339.900269
142.027344	884.640991
143.054062	12.232804
143.612442	13.7755
146.997192	36.306484
154.058914	66.94136
156.007019	43.310055
162.033646	3364.720703
173.026382	121.941566
174.033539	235.856934
190.028458	1548.662476
190.043259	21.869808
191.06575	13.58967
208.038528	76.585045
228.055344	36.008072
257.057007	513.822449
273.048004	32.825085
303.042236	26.691954
303.050507	239.544876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214951
PEPMASS=358.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enecadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1
INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214951
SCANS=3468
32.413376	37.306595
39.023476	222.146057
41.039188	492.272552
42.034531	39.42992
44.049629	35.781303
55.054688	448.952393
56.049538	211.283707
67.053917	57.188438
69.069588	1176.334595
69.074585	74.567955
70.065414	813.152344
83.073906	72.043556
84.080467	1127.596069
86.096428	1444.864868
96.081619	463.18689
98.096558	6315.700195
98.108078	93.54641
99.103203	23.256062
110.095932	125.918053
112.11113	414.547302
112.124954	76.221382
121.042862	168.726959
123.026184	83.056778
146.039825	271.572327
152.145538	123.900139
154.102783	11.634802
154.130005	30.9461
154.150085	77.515625
154.15892	21546.388672
154.174271	126.860741
154.693069	14.210447
155.083099	10.146625
155.182861	14.608657
205.072067	59.142242
205.078644	102.803017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214952
PEPMASS=412.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bimiralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)c1
INCHI=InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
INCHIAUX=ADGGYDAFIHSYFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214952
SCANS=3469
42.03447	378.25528
44.05072	67.949425
45.034161	49.623482
56.049854	62.509968
58.065792	299.957275
68.024414	144.217957
68.050629	63.861816
69.044655	4540.952637
70.065285	187.157608
71.050446	107.66996
72.044579	219.934387
78.03363	79.220741
86.059967	513.085632
88.076508	169.915848
94.039917	387.998535
95.061745	38.103619
111.06662	68.960831
112.047783	27.639479
113.070602	7435.792969
113.085617	16.867426
114.069496	79.233955
120.054359	74.055595
121.059532	52.25024
133.098999	27.382517
138.065948	1095.664185
139.062286	40.236801
141.025879	137.754593
166.040604	232.121811
168.037369	381.604553
171.066849	18.778429
181.107346	155.33252
186.048569	318.927704
188.042435	464.637421
188.049759	134.099243
190.054291	54.7201
196.061356	39.639103
210.057175	120.556206
236.073532	111.477638
256.08075	207.384048
280.100525	645.530884
348.134369	49.481277
348.138947	141.988586
368.143951	1660.915161
392.164429	1238.771484
412.125641	71.300316
412.14743	56.05582
412.154907	87.102341
412.170685	25704.769531
412.194031	240.867462
412.461578	12.136798
412.946564	15.800775
413.905853	14.996195
413.934845	31.465202
414.159302	15.361868
414.221802	26.902456
414.355347	17.458008
414.390442	16.089256
416.016235	13.989631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214953
PEPMASS=370.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214953
SCANS=3470
41.038944	290.712982
42.034733	565.988342
43.018661	114.003113
44.050289	254.368744
53.037514	70.091751
54.033844	106.369186
55.01947	62.200886
55.054684	1138.517944
56.050045	878.051453
57.070213	356.462616
58.041443	236.593826
58.06546	246.73291
59.049347	14854.126953
59.056221	119.345444
59.124565	13.459106
59.557404	19.950363
59.756897	13.662967
67.054077	773.898193
68.049706	679.463684
69.070114	130.2957
70.065079	1789.53833
71.049881	106.395714
77.038231	131.421783
79.054573	265.264404
80.048927	139.319931
81.069176	63.531609
82.064987	1713.114624
83.085052	114.183266
84.080734	5660.62793
84.091354	56.667309
86.059715	969.640869
88.075035	73.11972
91.054329	299.019501
93.069923	163.908722
94.065018	104.949623
95.060875	1194.924316
95.073463	254.783356
95.088989	121.88707
98.096764	576.837219
99.080788	181.674164
100.075912	502.936096
102.091415	86.32283
107.050125	455.871948
108.079887	315.608429
109.029716	77.645264
109.063812	156.103699
110.095909	2415.024658
110.10424	130.633926
112.073265	97.989883
113.082993	88.921944
114.092224	137.364838
115.099304	415.648407
116.106644	3967.013184
120.056221	1449.450439
121.028595	126.178619
124.051102	122.221115
126.091072	5224.276855
130.123154	148.761261
131.09343	270.005859
136.052399	121.446411
137.060333	115.581718
140.107224	111.661842
142.122452	4258.99707
145.050125	586.346741
165.054596	105.950821
165.090851	66.92498
166.060852	244.665665
171.125214	649.350159
174.148911	29212.65625
174.160873	162.911682
174.484833	35.859688
174.531174	23.252436
174.806549	14.143967
175.160233	57.30505
175.52121	11.16973
176.248489	23.746504
195.098221	284.305756
338.19696	100.895424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214954
PEPMASS=392.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214954
SCANS=3471
42.044189	11.174208
55.054569	24.876385
59.049294	778.184448
70.06472	39.156704
79.021217	36.317009
79.053337	11.80617
82.06459	54.500061
84.080803	326.956635
93.070496	20.469221
99.043266	37.237404
102.091743	50.401875
110.096367	111.422089
116.079315	10.95318
116.107025	259.310852
126.092072	128.252075
142.122513	231.943527
144.04158	16.468128
145.049789	58.514336
174.148972	2033.334839
174.161835	71.03109
192.068787	31.222254
196.130615	354.849243
392.208008	32.202873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214955
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1
INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214955
SCANS=3472
26.129446	10.381062
59.060196	73.356728
135.041443	34.939915
351.168793	49.322346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214956
PEPMASS=402.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2)no1
INCHI=InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)
INCHIAUX=UWYHMGVUTGAWSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214956
SCANS=3473
43.018715	770.654785
58.996601	228.770584
70.065269	235.693665
77.038643	1107.686523
87.02581	1239.305908
89.020218	100.076912
103.055908	193.001175
114.036827	5207.146973
114.045395	211.537659
116.048264	796.767212
126.059235	37.692646
128.049072	771.898804
130.064774	1493.176514
142.066711	126.538307
144.043976	4436.758301
146.061295	81.230446
160.042694	2970.482666
172.074387	1247.353882
186.05423	239.386093
188.070816	487.481659
199.086533	196.005524
201.06572	94.461761
226.096756	109.15419
243.075912	666.075806
490.729309	10.538456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214957
PEPMASS=384.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL301166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2c(ccc(C(F)(F)C(F)(F)F)c2)C1=O
INCHI=InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3
INCHIAUX=OQXOSPSIJZPLHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214957
SCANS=3474
41.04018	47.112274
43.018677	35.557236
43.055168	52.085075
59.049046	235.259842
65.039314	26.283096
69.033913	43.9711
78.033394	332.494202
79.045311	45.033592
91.054176	16.853619
92.047798	20.032682
93.056854	216.6474
93.070747	21.377527
96.044746	118.633148
106.029892	31.480637
106.065544	113.034241
109.043823	30.150097
110.060448	33.809669
117.069588	16.080782
118.063568	54.786079
120.045326	18.474447
123.043297	14.388741
127.069778	23.295057
131.073364	116.991493
137.057739	12.580525
142.07785	61.791672
144.080307	134.822021
146.097183	27.157072
152.059982	24.171284
167.073212	79.503746
188.07283	27.145679
191.06662	36.399479
204.07991	260.334045
216.063431	47.374268
218.096558	108.043655
219.102783	198.673569
220.105865	28.155865
220.112503	300.989288
229.068832	43.011097
229.089844	95.586914
233.078598	80.548828
233.08461	44.358315
244.059326	49.647957
247.097961	69.921974
249.094421	50.906487
255.083511	49.419601
257.059662	15.67914
268.090942	11.793633
269.102295	36.593712
277.066528	23.299366
278.073425	25.32859
279.062164	13.935926
283.07843	77.473114
285.056335	57.520161
286.048889	19.985001
286.062103	218.011703
286.066925	25.975683
293.083038	54.810043
295.064209	18.641092
298.057251	28.021526
298.065002	633.194031
298.071564	52.918736
298.083527	115.891853
303.060303	35.860565
303.069489	76.850456
306.050751	16.932991
308.10498	61.994766
311.150421	19.692616
312.068024	38.671398
312.079376	296.072632
313.050629	455.365631
314.052948	40.43536
314.059662	520.129761
314.100006	60.819103
316.100159	20.034811
317.086548	14.720601
318.082397	25.460999
318.087036	27.722357
318.091919	40.937309
321.078369	15.032491
322.062805	78.967285
322.067413	31.932785
322.080933	45.281921
323.073578	210.82338
324.079407	578.775635
324.09375	13.901959
325.079224	15.551806
326.059723	984.408508
326.081573	31.160368
326.089233	33.967014
326.096527	273.437012
328.03656	12.974407
328.111694	42.001488
332.067871	20.729837
336.079071	74.654556
336.089722	34.66008
336.104431	21.001593
337.052032	137.133484
338.050568	25.019428
338.091034	78.954384
338.096375	1392.522217
338.108398	95.834213
339.110443	29.184643
340.059143	29.749983
340.075439	213.237991
340.085999	48.568409
340.110779	57.35408
341.067108	33.747913
341.084991	119.445816
341.093201	24.128996
342.051788	23.77475
342.09137	209.59314
346.085419	15.337686
349.073395	66.409164
349.082031	63.743961
350.062988	22.08392
350.092377	14.257391
350.097809	111.586273
351.062836	20.619768
351.069305	151.718445
351.076202	19.461388
352.062012	85.854706
352.075714	3379.287842
352.087158	166.229248
352.1026	32.153538
353.086273	101.26516
355.087555	17.466852
355.096954	244.448639
364.077667	18.679613
364.096497	81.11692
365.089111	25.733782
366.09137	1127.84082
366.110138	47.967552
367.097504	1432.341919
368.096832	27.716679
369.0784	803.839233
382.088043	47.677826
384.101471	4076.90918
384.124084	16.945517
384.129547	43.600292
384.156799	14.321464
386.103363	49.774933
386.114014	31.646461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214958
PEPMASS=390.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indeglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1
INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214958
SCANS=3475
43.017578	220.0
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55.019302	198.0
55.027767	115.0
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68.589645	99.0
76.969795	22.0
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77.052498	109.0
77.252525	38.0
77.783524	11.0
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79.054115	1061.0
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92.025604	2695.570557
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105.042969	100.0
105.063896	147.0
107.049454	4590.0
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108.022438	12.0
111.050201	78.0
115.054581	70.0
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123.651321	61.0
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186.053009	165.0
189.050949	95.0
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200.007034	20.0
201.079315	651.423523
203.090729	154.0
204.065536	209.0
218.080734	162.0
219.090332	1510.3927
239.345276	11.0
248.945114	11.0
251.148026	73.0
264.21933	11.0
266.122162	92.0
330.079895	219.0
335.210815	81.0
354.638519	11.0
387.449554	11.0
391.205536	75.0
497.082031	11.0
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528.562622	11.0
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594.408325	20.0
603.186584	11.0
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660.44873	11.0
996.989807	11.0
1001.319336	11.0
1009.467407	104.0
1248.582764	20.0
1254.033813	25.0
1269.831299	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214959
PEPMASS=412.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indeglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3c2ccc(OC)c3)cc1
INCHI=InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
INCHIAUX=YMPALHOKRBVHOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214959
SCANS=3476
43.018101	41.406628
69.069145	28.870564
93.070488	29.72864
105.032463	58.946281
182.056671	58.217182
336.144196	20.192146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214960
PEPMASS=514.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quilseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H14F7N5O2/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2
INCHIAUX=NCEHACHJIXJSPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214960
SCANS=3477
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238.047211	1605.420166
256.056641	645.366516
266.04184	125.946861
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288.046448	42.224075
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418.097137	288.777832
421.073364	769.984436
423.09314	23535.917969
423.117371	165.136368
426.073364	4006.514648
426.927368	11.31178
429.064026	250.849533
431.082062	1499.076172
443.098724	2073.737305
448.087555	115.110748
449.071716	2481.189697
451.087921	8002.063477
451.114594	155.519852
471.094666	1008.055603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214961
PEPMASS=380.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Licofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
INCHI=InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
INCHIAUX=UAWXGRJVZSAUSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214961
SCANS=3478
41.039398	48.766285
55.054283	171.319855
69.069611	150.354019
73.063591	52.562294
83.086143	62.875549
95.085312	57.609043
96.055824	22.713989
109.101196	111.758614
115.053757	69.143433
123.080376	36.221413
123.116272	147.891388
125.015533	278.640778
125.0233	60.640392
127.011017	83.536682
128.061905	210.292755
168.078201	20.779745
202.07753	58.604172
216.092987	78.791557
222.128143	86.882156
225.046722	33.141933
231.106293	85.985443
242.097061	67.220932
243.104614	255.102493
264.056549	117.011925
279.084991	44.738625
298.161224	48.738647
299.167419	1818.006104
311.067291	63.740643
321.126221	1140.225952
322.137146	80.317139
323.126862	271.316162
332.113556	42.425724
334.134369	1941.489502
336.151733	81.191216
363.134247	44.664661
380.141663	1204.506958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214962
PEPMASS=299.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=minaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214962
SCANS=3479
39.024231	124.897934
41.038532	135.339142
42.03426	974.237793
44.049744	2593.088379
51.02272	617.105713
56.049774	580.267761
58.065269	203.831024
65.038696	254.09375
66.041473	107.149239
67.04184	202.018204
68.04911	1010.158813
70.065453	3644.635254
71.060371	300.154205
77.038445	9086.023438
80.041695	25.225151
80.049446	3756.499268
82.065521	2875.627441
84.080536	1122.998169
86.096779	458.843353
91.054131	394.060638
92.049362	1219.380249
92.059715	91.351158
93.045181	459.932251
93.061554	146.530975
94.065849	288.427429
95.048668	416.26416
95.059967	331.835144
100.074539	83.261902
100.078644	131.470245
101.079842	116.650734
103.054298	83.345688
104.049294	839.539917
105.045036	290.100311
106.051277	35.422089
108.076553	78.094032
109.075729	1862.905029
109.08651	222.208603
112.074951	98.999588
114.091309	7355.819336
114.099548	138.813263
115.054604	694.869141
116.049156	107.008316
117.055061	349.883911
117.069168	149.373886
118.065933	212.956512
119.060486	377.459747
120.081665	173.180695
121.083305	63.028366
127.054504	182.080887
128.059387	171.368179
129.069855	421.599548
135.078217	376.693726
141.070358	103.454185
142.065094	6256.894531
142.076813	133.982422
144.080856	381.197083
155.061493	109.538345
155.072266	147.189499
156.070419	262.307556
156.081299	137.666153
157.087814	215.167023
158.082413	45.276333
158.097321	159.010834
167.071747	256.510956
168.067978	197.078949
168.083328	276.713715
168.090942	187.764084
169.076416	2214.104248
169.084442	299.517853
169.100891	96.908691
171.09201	453.095306
182.06897	94.309929
183.093842	381.439728
185.107117	1536.21875
185.114594	186.043076
185.129578	25.959578
186.102264	632.466553
195.09462	234.391953
196.088181	254.216339
200.119751	58.769684
210.101608	85.259949
212.118301	71428.914062
212.135727	839.156921
212.541199	80.758629
212.832794	11.515626
213.009262	19.599426
213.046326	13.864473
213.059616	13.527597
213.315018	17.620102
213.674225	30.284561
213.68544	26.852736
213.715851	39.502522
214.133606	163.207306
299.188354	205.64653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214963
PEPMASS=373.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimdazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nc(-c2c3CN(C)C(=O)c4c(cccc4Cl)-n3cn2)no1
INCHI=InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3
INCHIAUX=JCYLWUVDHLVGER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214963
SCANS=3480
42.034157	596.637756
44.049847	56.529812
56.049839	395.518646
57.058254	101.442558
57.97633	83.398651
58.039097	20.199919
58.045364	101.468658
58.057034	105.566444
58.065456	82725.148438
58.074333	1452.39563
58.191055	15.822371
58.286407	188.876663
58.291447	85.640877
58.492722	19.211306
58.594585	15.967911
58.638763	47.517326
58.685951	23.238934
58.696079	21.483387
58.704502	25.976423
58.770149	16.169113
58.928036	13.151631
59.062435	225.802139
230.014908	69.173592
273.054169	106.05526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214964
PEPMASS=303.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21
INCHI=InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
INCHIAUX=BRPOADLGOFPKKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214964
SCANS=3481
29.988544	119.0
32.645824	11.0
42.032772	194.0
51.131943	105.0
56.050488	86.0
58.064972	5930.0
58.074051	204.0
58.994873	108.0
59.99065	15.0
65.716934	11.0
77.139206	11.0
126.480682	11.0
145.089722	105.0
170.053116	11.0
182.095108	27.0
196.111893	66.0
198.126572	174.0
212.140717	133.0
217.086243	130.0
217.104767	17.0
224.142776	55.0
230.09552	107.0
230.106384	149.0
231.603668	49.0
258.12207	108.0
258.13446	208.0
490.365723	11.0
540.484741	11.0
702.886902	11.0
789.285767	11.0
950.017151	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214965
PEPMASS=488.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-3008348 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1
INCHI=InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)
INCHIAUX=ZMXBIIQMSGOIRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214965
SCANS=3482
80.049149	61.368069
81.05703	72.559792
82.06617	110.614967
96.080482	6133.740234
96.086639	140.975449
96.0933	38.927845
115.054626	162.761505
120.069229	52.998474
120.081535	164.64592
128.061157	122.092041
129.070404	115.865784
130.064774	162.104477
147.091797	1380.25415
148.09848	1531.790283
153.069458	48.573292
155.072876	78.499588
159.093201	171.708786
161.106354	556.104187
170.096222	191.908295
173.106491	474.554749
175.121933	94.486061
182.096252	62.543388
183.067642	106.331795
185.107285	298.854614
187.123642	627.827393
196.101898	56.398907
199.08371	76.978333
199.121429	314.056763
201.137253	96.25354
203.15358	1396.786377
203.163361	90.890076
211.122543	179.164185
213.139557	720.690918
215.154572	2059.516602
216.153046	198.492126
223.12001	57.57423
226.111115	96.178055
232.181458	1002.118225
239.118744	254.069901
244.180969	1131.161621
257.128662	501.222717
268.144073	525.23822
286.156769	607.479248
338.186646	721.662903
470.291534	6945.865234
472.281525	26.270046
472.307831	75.636337
486.287415	609.074097
487.647766	37.726097
488.302124	27942.666016
488.329193	115.355667
489.265472	53.68232
489.583496	17.963116
490.249359	40.198723
491.014709	25.766041
491.089386	21.178259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214966
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214966
SCANS=3483
90.993446	386.863617
94.987602	97.966629
115.054268	21919.884766
115.066284	211.087784
115.930908	64.761513
116.062164	29279.390625
116.070305	84.088318
116.355255	15.878309
116.604935	27.033369
116.854378	23.739935
133.064957	550.104431
136.061752	438.817566
143.060974	1319.968018
145.050858	180.006897
149.017914	119.520134
151.030945	36654.652344
151.040939	358.667847
153.027649	4537.073242
162.077408	2807.31958
174.078064	123.486763
192.088196	2249.748047
226.048492	980.401001
256.059113	8028.216797
274.06955	1181.306519
424.094208	1724.140991
426.089081	292.486755
426.102051	52.424919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214967
PEPMASS=342.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitroxazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21
INCHI=InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=CGYWLLGTCBIGSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214967
SCANS=3484
41.038769	70.470291
42.034927	60.176796
56.049541	79.800171
58.065002	1084.449463
58.070461	67.533966
71.07196	101.327332
77.039642	74.456299
86.096207	568.698975
92.0243	33.556309
105.069389	51.044998
114.033737	32.392231
117.056473	132.356094
120.045418	20.475857
127.055397	44.982697
132.080475	135.254807
139.053879	850.872864
154.06459	195.735458
155.047394	69.587814
164.053589	16.670155
166.063553	116.294647
167.050491	212.255203
167.072433	153.411667
183.069519	93.948303
184.053116	39.986977
193.05397	126.377121
194.056915	41.369133
194.062988	50.665184
195.043808	498.940613
195.058258	96.911354
195.069061	158.309769
211.032562	23.304256
211.061615	648.875671
222.054718	885.207764
223.062225	5982.245117
223.076904	65.286476
223.08902	14.818247
223.100616	30.862434
225.041901	20.690962
225.080383	83.296043
238.050003	22.051912
239.044968	181.089066
239.053268	57.615559
239.058823	134.668533
239.09433	75.427299
241.03714	65.789139
242.044662	173.375381
250.087097	36.14769
251.093979	1759.824341
252.053116	240.070129
252.063812	32.638611
252.103455	47.763969
256.043701	71.93573
269.039703	27.093994
269.043457	20.103878
269.055511	30673.273438
269.067383	38.608082
269.075256	161.418747
269.796661	11.094069
270.032837	27.146065
270.045715	28.386633
270.35675	28.905827
270.979919	11.79348
271.054016	124.321449
271.071381	170.467987
280.085724	44.123798
296.888641	23.563593
297.086578	24583.765625
297.108093	137.414337
298.102539	92.428459
298.108368	44.709297
298.114594	42.083881
298.331818	13.495542
298.584442	25.596886
299.087677	106.617149
342.145325	540.408875
343.145782	51.08696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214968
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214968
SCANS=3485
32.377163	11.0
41.040436	102.0
102.111343	11.0
104.026337	94.0
104.048759	51.0
109.051483	115.0
110.041077	92.0
119.035431	148.0
132.055298	40.0
135.053726	30.0
136.365585	40.0
138.035995	80.0
138.845398	43.0
144.077484	116.0
144.122726	11.0
149.083984	89.0
169.991684	84.0
175.754974	64.0
175.894501	74.0
176.093216	2145.907715
181.868408	20.0
191.663727	11.0
218.082443	90.0
241.077026	532.0
242.621445	12.0
267.157623	11.0
281.106354	218.0
283.289703	11.0
297.137665	76.0
384.782379	11.0
387.111908	80.0
389.1521	90.512192
418.228607	91.0
542.019409	11.0
722.002869	11.0
737.34375	11.0
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804.71582	11.0
829.153625	11.0
891.612976	11.0
1005.447388	11.0
1194.505249	11.0
1255.607422	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214969
PEPMASS=346.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1
INCHI=InChI=1S/C24H27NO/c26-24-11-9-21(10-12-24)23-8-4-5-19(17-23)18-25-15-13-22(14-16-25)20-6-2-1-3-7-20/h1-3,6-13,19,26H,4-5,14-18H2
INCHIAUX=GHLIXCKZQCRDAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214969
SCANS=3486
43.054752	57.010193
44.049915	1215.565796
55.054523	116.304649
56.048138	23.434683
65.037666	49.751095
67.054832	699.318176
68.049843	199.629578
70.065201	207.11499
77.038452	816.952942
77.044655	43.848946
77.050949	24.381376
79.054108	346.952026
80.049736	538.648499
81.072876	45.728134
82.064651	275.329346
91.054016	1099.761963
93.069809	802.591553
93.077461	49.399841
95.048256	68.442551
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96.079422	94.829079
103.054626	140.038788
105.044418	29.091927
105.06839	229.106415
105.071625	55.95536
107.033463	63.17857
107.048843	24717.5625
107.062004	180.44252
107.107864	27.564981
107.143379	24.822453
107.152504	16.252117
107.705315	19.926943
107.859749	17.042974
107.920639	11.845611
108.025932	27.476549
108.041611	14.13395
108.083611	25.711529
110.095779	175.9673
117.069107	146.742859
119.049149	901.946167
119.061798	28.930902
121.064896	289.899414
122.096581	588.4646
122.102753	15.780705
127.055397	56.95393
128.061813	34.221664
129.069077	281.122131
131.047668	292.661011
133.065079	578.616455
141.068558	59.60603
142.077026	171.709808
144.056549	224.943375
145.064453	1432.933716
146.074265	52.331863
149.096786	147.06366
152.061462	106.435303
155.059128	80.999451
157.064484	707.831177
157.102844	57.639641
158.073242	81.787231
159.082092	190.707428
165.068237	35.958065
165.073822	78.215622
167.086121	135.418106
170.071609	88.739769
171.073364	39.839893
173.09584	121.976173
174.100586	60.652767
183.07811	30.775316
185.096054	4701.076172
185.114532	39.16713
187.111511	1508.886841
187.120468	47.228195
189.75618	12.586822
199.111435	129.933853
201.114136	45.173714
216.127548	80.140175
216.138351	3298.397949
216.150055	28.961699
346.216309	78.656052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214970
PEPMASS=402.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilmakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O
INCHI=InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3
INCHIAUX=LKAQWOWWTKFLNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214970
SCANS=3487
41.03857	52.611031
43.01857	179.323349
50.015465	58.592598
57.069839	48.513706
59.049126	969.215271
69.033607	110.962029
70.06543	97.830276
77.038582	3361.529541
77.04808	145.998734
86.060097	5334.118652
86.065712	303.548523
86.545113	13.363007
91.054306	207.228836
95.049805	69.820099
98.059265	42.817879
103.053856	134.14003
105.045303	169.839752
105.070183	665.240967
116.060822	26.403162
117.031883	72.983566
117.067886	30.082603
117.071678	60.651333
118.041512	161.974426
119.049202	1037.26001
120.020386	46.824802
125.004395	195.109894
128.070312	36.749821
130.079926	53.553268
131.047943	59.068428
133.028702	83.401947
133.06517	695.736328
134.072891	2420.065918
141.00119	982.338806
141.015518	55.041718
142.997864	25.70027
143.01738	13.626124
145.039566	43.991192
145.065811	32.92067
146.073013	177.699539
148.085983	38.736652
149.059662	50.60218
157.065903	50.301258
158.070877	96.613983
161.060364	271.714996
161.071671	53.571476
171.137558	184.057037
176.084656	31.366112
197.025726	63.092285
201.075882	46.547878
247.042572	153.560593
247.054092	47.988445
259.040588	539.164978
259.044983	59.505135
261.022705	26.928015
275.073334	3233.999268
275.085785	65.822304
276.083252	21.941862
276.095978	10.568473
289.092529	13.828886
299.06842	10.236874
299.074097	207.500351
317.081848	61.765629
317.089752	78.923187
330.079468	85.299736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214971
PEPMASS=466.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodium Channel inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1
INCHI=InChI=1S/C26H25Cl2N3O/c27-22-12-11-21(18-23(22)28)32-20-8-6-7-19(17-20)26-29-24-9-2-3-10-25(24)31(26)16-15-30-13-4-1-5-14-30/h2-3,6-12,17-18H,1,4-5,13-16H2
INCHIAUX=MLHTWZWDLJAELM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214971
SCANS=3488
41.039116	107.297745
44.050365	430.144531
55.054478	507.832886
56.049706	709.129517
58.065445	433.667267
69.070084	1547.727783
70.066093	92.110672
82.065872	70.22068
84.081146	697.998535
110.096397	57.157917
112.071205	22.067038
112.111908	31246.554688
112.124306	214.45575
112.276627	38.693993
112.919182	32.791622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214972
PEPMASS=522.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214972
SCANS=3489
91.055252	169.642975
185.018997	44.939503
309.07608	55.837692
336.06311	69.648407
385.11969	62.409828
386.121552	117.739441
402.120667	100.962105
412.114746	40.445568
413.117096	101.908829
416.103851	45.940079
430.12146	186.270096
431.118683	84.551048
431.12677	377.786926
522.183655	53.045811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214973
PEPMASS=500.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214973
SCANS=3490
65.038773	787.749146
90.969925	29.369474
91.054428	103556.242188
91.06546	1298.633423
151.038895	122.231247
168.056824	674.835754
179.033066	606.634521
212.079483	460.795959
243.101746	4950.503418
271.087189	266.262054
271.09671	7948.073242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214974
PEPMASS=599.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15229296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1
INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3
INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214974
SCANS=3491
35.764442	49.0
39.022358	55.0
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43.017658	87.0
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77.038536	78.0
77.755653	29.0
79.054497	827.0
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81.023094	49.0
81.069855	9974.273438
81.08107	49.0
81.713043	30.0
83.085693	864.0
97.027916	7277.860352
97.461395	66.0
107.048576	588.0
111.025208	63.0
115.051033	96.0
119.048149	186.0
128.082489	127.0
129.072678	108.0
130.471817	55.0
132.055298	134.0
133.064316	123.0
134.812912	64.0
137.057892	133.0
143.050003	92.0
143.06691	74.0
144.073715	82.0
146.536774	103.0
147.047913	3920.494629
147.058167	55.0
147.065796	67.0
147.344009	45.0
148.010117	33.0
157.063461	277.0
159.078049	109.0
173.060638	128.0
181.068649	102.0
182.076035	100.0
182.880127	37.0
183.077713	68.0
203.070007	93.0
217.040649	317.0
219.034424	105.0
242.785385	84.0
250.267029	81.0
256.658081	47.0
280.852386	75.0
340.823578	76.0
359.22525	106.0
361.06427	101.0
362.067719	73.0
363.033661	68.0
363.081604	29946.0
363.105591	152.0
363.264099	30.0
363.494629	54.0
364.012085	76.246475
364.0578	105.0
364.164795	45.0
364.297577	49.0
364.552429	32.0
364.666412	38.0
364.975403	56.0
365.078979	8766.014648
365.101074	93.704079
365.131439	50.0
365.176453	31.0
365.326538	32.0
365.416595	40.0
365.548706	35.0
365.927155	33.0
366.465149	48.0
366.636566	57.0
367.211182	52.0
367.900726	28.0
368.654236	51.0
369.016205	51.0
391.114685	52.0
403.092041	114.0
453.172119	71.0
469.128662	138.0
470.125244	85.0
471.120148	73.0
491.092865	66.0
491.110291	57.0
493.118286	108.0
507.141479	1606.263306
507.177185	52.0
509.12796	114.0
509.143463	349.0
517.122131	112.0
519.109863	95.0
535.134155	56.0
578.725342	79.0
622.964355	120.0
639.239685	52.0
641.604553	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214975
PEPMASS=299.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=minaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214975
SCANS=3492
39.024109	362.959503
42.035141	1729.144653
44.050816	2961.352783
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51.024151	196.627762
54.034725	185.996292
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56.050446	621.469543
58.066105	450.618896
65.039078	660.774475
66.034378	437.177948
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71.061798	100.44249
72.044456	91.555992
77.039017	10688.427734
78.033478	112.901085
79.056671	96.495621
80.050049	4952.570801
81.058296	523.909302
82.048164	102.40921
82.065689	3208.22168
83.060974	286.657837
84.081161	1086.210571
86.096901	366.511322
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95.049393	295.294128
95.060692	266.431671
96.066872	101.435242
96.078156	52.28595
100.076035	487.419342
103.053894	313.197601
104.049965	944.50885
105.044884	316.510376
106.053322	279.923309
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112.075645	227.924591
112.712311	13.796593
114.091576	10188.341797
114.104988	91.320816
114.816879	14.773244
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117.047379	98.820999
117.057823	380.672394
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118.065659	350.088776
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120.062782	176.448853
120.067947	115.668343
120.081566	718.160278
128.050049	141.492401
129.068802	297.000458
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131.058334	200.461884
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140.048874	52.245682
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142.065643	8955.357422
142.079498	206.594803
144.089218	97.151192
154.065628	202.188065
156.080719	356.418823
158.095627	292.044739
161.772659	37.823044
167.072449	115.657608
168.084167	329.84256
169.061737	53.521935
169.076431	4586.998535
170.093597	143.332947
171.091553	514.994446
183.091125	682.408447
185.106903	1707.390259
195.091721	359.763794
196.087402	219.364548
197.091843	84.026283
210.106049	84.336617
211.110474	84.055809
211.585388	52.459381
212.118652	128521.0625
212.136841	2186.778809
212.542435	148.852234
212.551147	197.438751
212.781143	11.492687
212.88205	119.716164
213.080612	50.875477
213.349701	21.976509
213.397903	52.17857
213.473648	70.181366
213.580704	18.704006
213.590591	28.342663
213.648804	16.758759
214.584167	38.055534
299.191376	159.227814
300.188507	78.77095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214976
PEPMASS=373.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimdazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nc(-c2c3CN(C)C(=O)c4c(cccc4Cl)-n3cn2)no1
INCHI=InChI=1S/C17H17ClN6O2/c1-22(2)8-13-20-16(21-26-13)15-12-7-23(3)17(25)14-10(18)5-4-6-11(14)24(12)9-19-15/h4-6,9H,7-8H2,1-3H3
INCHIAUX=JCYLWUVDHLVGER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214976
SCANS=3493
36.863503	73.811333
42.034931	1111.447998
56.050644	679.861328
58.008007	122.733719
58.034695	184.85994
58.058376	117.126228
58.066093	123864.015625
58.075146	2695.712891
58.287128	419.829407
58.291912	303.177521
58.448204	47.341213
58.602833	14.943131
58.626705	25.316235
58.678844	20.708742
58.721207	32.728146
58.754665	17.158117
58.835228	39.582516
58.851013	16.94313
59.052273	33.024979
59.062756	587.204956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214977
PEPMASS=488.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-3008348 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1
INCHI=InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)
INCHIAUX=ZMXBIIQMSGOIRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214977
SCANS=3494
82.065308	512.187988
84.080254	110.28157
96.080917	8030.556152
115.054169	82.917679
130.065033	111.003754
131.073181	92.502335
143.08577	94.173065
147.091721	2630.587402
155.072403	311.270294
159.092621	268.437775
161.107758	368.255371
170.082291	124.792328
171.091553	166.420013
172.099487	192.359222
172.109589	99.095413
173.108765	566.097534
174.115784	266.783905
183.067322	238.665146
185.109573	193.003754
186.115646	536.234375
186.124619	69.303085
187.123123	1271.258179
199.121796	216.15155
203.152985	1553.819092
211.12381	195.09166
213.139893	724.75946
215.154144	3328.385254
223.121658	221.336792
226.137161	95.952293
227.118149	117.047707
232.17926	894.431091
239.118179	332.159973
244.180908	1055.108398
257.128571	278.083527
268.144836	694.86438
286.155029	637.55127
338.190094	336.770508
470.291595	7570.03125
486.286804	536.712341
488.249176	52.840031
488.302643	33347.664062
489.331055	227.762375
489.935852	29.978481
490.457458	10.593078
490.60498	31.943869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214978
PEPMASS=303.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21
INCHI=InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
INCHIAUX=BRPOADLGOFPKKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214978
SCANS=3495
42.035187	782.687317
44.980759	42.450062
56.050163	145.552734
58.036282	85.921013
58.052166	74.640099
58.065853	34186.648438
58.074799	387.910278
58.287357	90.653259
58.406361	10.237715
58.643108	14.296848
58.712391	12.643831
58.761284	11.936852
58.8027	19.428547
58.96043	14.394507
58.994919	61.231079
59.063232	136.700195
59.406548	11.814847
81.068779	41.109844
87.026535	54.542091
98.098419	86.798714
99.026527	70.069473
142.065445	79.467682
143.070984	52.431507
144.08168	125.090073
154.063889	44.287853
156.079056	139.44577
157.086563	63.71981
158.092239	30.482643
158.104111	19.438374
167.071274	71.72525
168.080307	246.853165
171.105331	44.364655
172.11171	176.579681
173.026642	27.587128
180.081131	54.063801
181.089661	128.905151
182.092987	25.077951
182.095947	125.090233
183.097733	53.831902
183.105331	201.399124
184.113449	219.671219
194.097153	96.219521
195.103333	48.648201
196.113403	347.99881
198.127808	232.283569
202.066727	19.770609
203.077347	43.656719
204.080841	68.759651
209.117386	109.018349
210.12735	261.636444
212.142822	468.666809
216.084259	187.16803
224.143738	242.212662
229.092667	22.096943
230.100189	530.587891
258.130463	1018.533569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214979
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214979
SCANS=3496
90.995247	201.060577
110.444656	49.076248
115.054543	25722.511719
115.068726	157.859375
115.95459	23.542994
116.051147	168.157959
116.062309	29735.853516
116.075134	129.480286
125.015289	177.890732
133.064789	470.298584
135.066986	217.833969
136.061279	259.16983
143.060898	1213.924072
145.049515	133.783142
149.014236	409.420532
150.988983	36.0
151.009186	82.156296
151.03125	37648.472656
151.042679	176.763016
151.388733	21.904276
152.460266	23.070309
152.76683	24.070309
153.028427	5647.940918
153.959122	18.798813
162.078293	2521.496826
163.073044	61.664135
163.086044	72.376961
192.088242	1701.027588
226.04892	732.806763
238.047104	95.281235
256.059937	7873.405762
274.069855	1616.46936
424.091705	878.816833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214980
PEPMASS=342.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitroxazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21
INCHI=InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=CGYWLLGTCBIGSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214980
SCANS=3497
37.00565	43.770317
43.037788	75.023643
58.065762	1145.053223
59.210434	36.418671
84.080872	65.403526
86.096848	316.431671
105.072281	65.468163
129.063858	42.63649
139.054169	610.15387
143.035736	30.920225
154.064301	50.893169
155.049408	90.989342
155.070999	164.483521
160.072861	36.100719
167.048599	365.692078
167.073303	172.863556
168.061935	98.802238
182.060791	89.829384
183.067627	49.556103
193.052444	210.631546
195.04451	178.937958
195.052017	66.31562
195.069382	218.625778
211.057617	49.239529
211.063538	597.841614
222.054886	703.396667
223.062988	5186.431641
223.073868	236.428604
223.083389	30.666027
224.043869	68.71003
239.04538	265.307098
239.053955	134.701569
239.061844	37.129478
239.094818	183.729309
241.041656	64.457581
251.094025	1591.6521
252.054428	276.101257
269.055786	30472.115234
269.074677	158.081696
270.382904	13.959579
270.647522	19.307581
271.056854	49.313541
271.659485	12.380983
280.0849	141.657959
297.045776	16.50346
297.05542	13.429492
297.086945	22141.998047
297.10614	177.403595
298.069397	54.961315
299.464264	25.290855
342.145142	284.659607
417.379974	57.039726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214981
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214981
SCANS=3498
39.024715	92.609718
41.039803	305.169464
54.034733	16.88562
57.014153	21.55191
58.066208	320.607849
77.039581	95.892426
82.040115	39.529675
83.061394	173.967728
89.359718	23.266436
90.03421	141.168655
94.03968	243.531219
95.061005	58.260181
96.05719	36.23138
104.048958	260.528717
107.063248	63.408089
108.043533	38.795959
109.051735	229.998611
110.040764	207.004166
111.078979	24.488062
118.038467	33.00346
119.034546	350.576416
120.056824	54.196587
121.051132	693.824219
122.047737	37.378273
122.070587	145.852112
132.055283	549.104431
133.046616	12.05958
134.059006	95.440796
134.071457	143.15097
135.05368	475.590698
135.067307	397.738708
136.061707	2154.7854
136.874786	12.060144
138.022293	50.196255
138.034698	1708.227417
138.045151	15.108999
144.04274	21.897356
144.080627	579.909302
148.018784	93.658699
148.061935	578.244568
148.075516	45.0826
149.082001	1638.956909
150.035187	47.732803
159.065826	547.347595
160.064194	51.754276
161.068283	67.883171
162.072464	94.542488
164.050003	20.586296
165.044495	48.519951
165.052841	21.283617
171.056641	72.754745
174.079193	72.802269
175.997253	18.321827
176.084183	61.992905
176.092987	25221.585938
176.105667	158.748734
176.11763	35.653111
176.819778	17.446012
176.932587	15.659383
176.982056	17.895729
177.0905	31.46401
177.756622	14.588706
186.075592	47.834488
188.048477	27.339935
204.068359	69.563164
205.074554	19.930828
225.082657	15.113501
232.064178	33.732929
233.072662	38.520863
241.069351	12.618398
241.076706	3267.412109
241.101242	10.903925
251.065247	33.302158
252.068527	807.37439
253.077606	137.33696
263.098785	36.91288
265.078003	32.890732
281.108521	2232.660156
295.072998	85.386848
296.118469	35.275337
297.125092	71.126968
323.098694	50.70504
323.106598	259.990143
386.117554	55.776077
387.118011	39.716297
387.123993	240.501923
399.146942	37.896809
416.163239	1801.675415
416.18866	33.575935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214982
PEPMASS=346.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1
INCHI=InChI=1S/C24H27NO/c26-24-11-9-21(10-12-24)23-8-4-5-19(17-23)18-25-15-13-22(14-16-25)20-6-2-1-3-7-20/h1-3,6-13,19,26H,4-5,14-18H2
INCHIAUX=GHLIXCKZQCRDAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214982
SCANS=3499
44.050709	1085.69104
44.055351	243.005203
67.055016	608.120911
77.038803	508.308533
79.054817	755.837708
80.049973	1062.318481
81.070427	100.762932
82.064827	80.024933
91.054497	1364.345703
93.070213	726.130676
103.053871	170.778931
105.070175	340.260132
107.049171	27527.558594
107.059914	198.54187
110.097626	105.135468
117.070557	135.142532
119.049767	651.664673
122.096748	437.684387
127.057526	109.033867
129.06897	121.593597
131.048309	218.66832
131.085175	149.306671
133.066116	719.578552
144.057816	217.45813
145.063675	1217.552124
149.096313	277.030121
152.061691	196.07666
157.065231	579.05011
157.102737	171.63266
159.079346	275.234619
167.08519	355.410126
173.099258	248.094528
185.095505	4647.366699
187.11142	1637.189697
216.137802	3349.946289
216.156082	90.706001
346.21759	108.728325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214983
PEPMASS=466.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodium Channel inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1
INCHI=InChI=1S/C26H25Cl2N3O/c27-22-12-11-21(18-23(22)28)32-20-8-6-7-19(17-20)26-29-24-9-2-3-10-25(24)31(26)16-15-30-13-4-1-5-14-30/h2-3,6-12,17-18H,1,4-5,13-16H2
INCHIAUX=MLHTWZWDLJAELM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214983
SCANS=3500
39.024643	72.041359
41.040222	134.211655
44.050144	101.14489
55.055866	157.682556
56.05022	492.920441
58.065601	163.193542
69.070312	693.022949
70.06572	70.454163
83.087257	95.181816
84.081825	264.533264
112.112144	14952.134766
112.122887	83.804985
112.131027	31.140089
112.138107	32.327103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214984
PEPMASS=500.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214984
SCANS=3501
22.240404	11.0
23.017365	11.0
25.950466	11.0
56.18074	100.0
61.028679	153.0
83.085197	42.0
85.0653	91.0
91.054214	11366.609375
91.062401	191.722229
91.06694	30.611111
91.408104	26.0
91.541794	61.0
91.700897	60.0
91.893761	56.0
92.441978	21.0
92.756966	29.0
95.085724	11.0
96.053017	30.0
96.111519	20.0
109.066719	109.0
111.085258	79.0
111.090225	14.0
121.798553	11.0
123.082855	65.0
168.054428	74.0
180.036209	156.0
181.049026	263.0
183.080383	168.0
183.097382	91.0
188.239883	11.0
190.019684	11.0
192.338959	11.0
194.006699	11.0
207.044678	65.0
211.075455	225.0
212.147003	25.0
216.106857	110.0
216.397873	11.0
239.447449	11.0
243.103989	349.0
271.097717	950.0
272.651825	26.0
310.148651	11.0
335.139282	11.0
353.232422	109.0
450.792664	11.0
453.10318	11.0
499.261841	20.0
499.275879	70.0
510.029785	11.0
576.899109	11.0
668.986816	20.0
674.033508	11.0
713.158875	11.0
721.673218	11.0
735.73175	11.0
759.33136	11.0
769.143738	11.0
846.397766	11.0
863.591309	11.0
894.264954	11.0
965.047302	11.0
970.715149	11.0
1063.636719	11.0
1161.617432	20.0
1163.738159	11.0
1177.77417	11.0
1193.977417	11.0
1236.703125	11.0
1252.993896	85.0
1270.398682	11.0
1294.379272	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214985
PEPMASS=522.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214985
SCANS=3502
175.158417	10.546
413.109619	82.055984
431.130249	240.457657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214986
PEPMASS=621.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15229296 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1
INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3
INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214986
SCANS=3503
311.147949	72.757347
621.16626	1357.832031
621.200134	105.566223
621.360352	60.374695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214987
PEPMASS=599.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15229296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1
INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3
INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214987
SCANS=3504
40.950882	20.0
43.019623	195.0
48.336395	20.0
57.03389	82.0
57.429546	24.0
67.054932	87.0
68.99794	123.0
69.069733	275.0
73.845917	20.0
80.024536	91.0
80.947441	94.0
82.907776	11.0
83.086632	119.0
95.048973	129.0
97.06543	114.0
98.106483	127.0
99.043648	104.0
102.075371	34.0
109.065079	235.0
109.101303	218.0
121.101021	70.0
123.041328	312.0
123.082771	325.0
123.112473	148.0
123.119446	57.0
125.024567	112.0
127.108932	61.0
134.057602	125.0
135.081528	68.0
139.075394	118.0
143.069214	87.0
145.103409	87.0
153.164032	98.0
169.061737	87.0
179.104858	95.0
192.075485	105.0
195.097656	91.0
211.166763	119.0
217.16098	86.0
234.111313	115.0
239.090317	84.0
241.151718	69.0
263.120331	51.0
297.127747	100.0
307.223633	74.0
309.120544	116.0
318.210632	95.0
319.191986	71.0
340.181183	94.0
349.197052	67.0
361.235443	109.0
363.082458	214.0
365.231537	81.0
375.139954	95.0
377.226624	68.0
377.263245	52.0
380.470093	12.0
421.25769	94.0
422.276978	47.0
423.307159	76.0
435.267853	115.0
449.26001	78.0
459.312561	85.0
461.291138	196.0
479.293884	77.0
487.307739	67.0
497.267029	44.0
508.335754	63.0
531.316467	34.0
533.211548	49.0
533.309448	44.0
533.382019	38.0
533.635925	12.0
547.357544	34.0
551.311096	90.0
555.345398	85.0
561.342651	53.0
563.357605	70.0
576.397461	81.0
577.355652	55.0
581.370361	33.0
582.36676	100.0
585.304077	50.0
588.33252	89.0
591.384094	60.0
596.210144	31.0
596.451782	67.0
598.340454	67.0
599.274353	27.0
603.352905	69.0
603.414673	109.0
605.364563	45.0
605.5578	59.0
607.371765	29.0
608.382446	78.0
609.336548	170.0
616.447327	67.0
622.330017	80.0
625.401611	56.0
639.343262	87.0
648.33374	81.0
649.381897	65.0
651.440735	65.0
677.806396	20.0
687.346497	65.0
715.039124	20.0
729.372498	43.0
1037.963135	79.0
1142.130371	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214988
PEPMASS=299.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=minaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
INCHI=InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
INCHIAUX=LDMWSLGGVTVJPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214988
SCANS=3505
38.007748	84.375908
39.026901	202.582855
42.037136	1150.505249
44.052242	2528.611084
45.035652	211.571838
50.018265	191.960403
51.024872	382.800812
56.051208	526.317566
65.039711	420.118347
66.035805	175.110611
67.054039	171.783676
68.049957	903.650574
70.065552	3770.427979
71.061035	286.216309
77.038963	9440.814453
80.049942	3796.10498
80.058182	162.931763
81.04483	147.453476
82.065033	1668.392578
82.180878	50.597141
84.080956	1085.221436
86.096481	103.440819
91.053276	362.837128
92.049736	895.53833
93.044418	549.580811
94.063934	169.832657
95.049942	214.19101
95.060112	596.407227
103.053268	79.439186
104.049347	651.959961
104.055359	77.647758
105.044365	498.805267
109.075684	2408.890137
114.091087	6434.552246
115.053513	625.226807
117.0578	229.695099
118.064987	184.887741
119.060211	1032.899902
120.080605	543.999573
128.062576	118.382462
129.070053	370.497528
130.064529	178.328568
135.078629	317.288971
141.069855	270.946106
142.064636	5957.040039
144.081345	289.228455
145.077942	327.274689
157.08757	148.059998
158.096039	145.914688
168.079758	323.651031
169.076172	2475.414062
171.092819	261.39035
183.089172	251.582855
183.095886	131.350601
184.0952	135.631836
184.099503	162.740799
185.107025	955.267761
195.092758	354.833862
196.08812	488.476685
212.083527	91.197556
212.118927	78899.703125
212.136551	1053.750977
213.055603	26.110615
213.101456	46.063274
213.287003	38.49918
213.400314	21.012655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214989
PEPMASS=488.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-3008348 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2cccc(C(CC(=O)O)CN3CCC(CCc4nc5c(cc4)CCCN5)C3)c2)c(C)c1
INCHI=InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)
INCHIAUX=ZMXBIIQMSGOIRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214989
SCANS=3506
96.08107	3740.543945
119.062637	31.424953
144.081131	128.945511
147.091751	1333.319824
161.107224	417.983002
172.097015	273.881317
187.12265	759.636658
201.137375	100.630745
203.15419	942.517639
215.160538	100.244919
286.154236	619.445435
339.187347	140.153732
471.296051	1449.854004
488.301636	18188.697266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214990
PEPMASS=303.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c2c(CCSC2(C)CCN(C)C)c2ccccc21
INCHI=InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3
INCHIAUX=BRPOADLGOFPKKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214990
SCANS=3507
39.028069	85.803886
42.03672	506.030548
42.295273	37.887699
56.051407	323.934021
58.040028	61.50655
58.057552	83.371498
58.066505	42950.691406
58.075459	538.762207
58.177841	13.455531
58.287506	46.799339
58.291821	36.345009
58.568024	12.234873
58.702129	17.291395
58.821117	18.649235
58.996948	181.631912
60.234776	11.550105
95.084396	26.458654
99.027443	74.542816
143.072128	29.586611
144.080826	78.990761
145.08902	15.10307
154.064133	39.352798
155.074402	171.153976
156.081665	135.519684
157.087921	29.897505
157.099731	19.025993
167.073807	79.225861
168.081375	283.843964
172.113113	207.981064
173.025284	85.510605
173.118118	131.533218
180.078049	19.97155
181.090683	89.800552
182.095825	434.038574
194.09346	61.691719
195.103165	167.588898
196.110046	323.920227
198.126709	616.750061
198.135391	16.470058
199.125244	51.556065
201.061417	64.652145
201.0681	62.770302
202.068039	89.176979
203.075226	25.681509
204.086823	76.563858
209.1194	60.011211
210.125198	84.73719
211.134048	220.726578
212.144135	751.819824
216.080261	86.381027
224.143387	403.432587
229.092712	69.501984
230.092453	51.124218
230.100418	716.036926
230.106644	27.078272
258.130737	1473.951294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214991
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214991
SCANS=3508
90.996338	136.727234
115.054184	25916.369141
115.364738	18.093756
116.061798	33811.320312
116.069572	140.454483
116.075073	169.20137
117.082726	102.943169
125.015083	272.358002
133.065262	594.647949
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143.059784	1080.264404
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149.014984	871.06842
151.030991	35262.488281
151.047287	144.478546
151.869614	31.196018
152.599503	41.673302
153.027756	5038.939941
153.063553	17.457376
162.077835	2714.875244
192.08786	1555.004395
226.04483	277.418549
238.045776	268.116547
256.059143	7196.327148
257.057312	319.305817
257.35144	11.289774
274.071716	1419.755005
424.094879	785.650513
425.021484	29.531221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214992
PEPMASS=342.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitroxazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1C(=O)c2c(ccc([N+](=O)[O-])c2)Oc2ccccc21
INCHI=InChI=1S/C18H19N3O4/c1-19(2)10-5-11-20-15-6-3-4-7-17(15)25-16-9-8-13(21(23)24)12-14(16)18(20)22/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=CGYWLLGTCBIGSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214992
SCANS=3509
32.22205	34.758728
58.067055	1016.624756
75.02375	56.792336
84.080376	24.18663
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119.012512	85.200035
120.02092	70.046898
129.057693	116.01162
132.077454	123.2724
139.054642	789.742615
155.048721	249.273117
166.063904	111.931557
167.048157	490.377625
167.071671	171.67067
168.073654	90.553032
183.066437	55.993549
184.070541	53.585251
193.052277	124.434204
194.060944	129.754669
195.044662	515.954163
195.068344	273.476318
210.051193	80.434937
210.059143	41.677895
211.063766	616.342163
222.054443	1030.254028
223.062469	6699.160156
223.078278	23.835258
223.08374	66.190292
224.047226	14.424662
224.084656	38.178108
239.045425	274.001312
239.060593	103.287674
239.094086	167.626038
241.034805	45.022285
241.03949	96.565353
242.045609	276.744324
250.084457	33.874073
251.094101	2532.488525
252.053268	554.648987
252.088196	16.372864
268.981781	26.309256
269.055847	34788.816406
269.068359	23.158159
269.076294	219.415009
269.98172	12.425076
270.089355	24.524187
271.069519	115.840683
296.930176	30.065067
297.087128	21186.787109
297.106567	109.480629
298.482452	17.394196
299.096893	55.171528
342.145325	473.32196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214993
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
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INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214993
SCANS=3510
38.019127	54.562572
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136.061691	2472.410645
136.078781	20.622637
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147.06781	53.746555
147.691833	12.399718
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149.082016	2569.235107
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160.061432	168.558548
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162.077713	13.844191
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176.093124	27872.224609
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176.710709	10.094463
176.985107	15.854653
177.043945	14.796492
177.109604	65.938141
177.300262	14.691149
177.37262	13.402287
178.089935	31.137835
186.075653	73.131119
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188.063095	18.998688
204.066742	15.75077
205.073166	111.713676
212.093338	42.236683
232.064331	77.553406
233.06813	18.000423
241.077255	4417.694824
241.09581	40.134167
242.088547	30.2544
252.069321	1203.983643
253.06839	33.342133
254.083923	21.545179
261.102173	73.986473
267.078339	31.339954
268.088684	35.62167
269.103516	34.757027
279.09314	32.585464
281.108551	2609.747559
282.103546	44.429115
294.062958	20.918005
294.068146	44.291534
295.071869	154.474457
295.078735	35.583561
296.12027	40.433884
305.092377	81.057144
305.099335	35.256256
306.079498	36.177643
323.105957	296.989929
359.10257	44.22414
360.112671	147.687271
372.126495	31.18576
386.118469	34.178272
387.125641	247.731308
388.120941	16.140524
388.130615	14.675136
399.136414	60.891617
416.15744	95.539192
416.163422	1404.006348
416.182159	34.644447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214994
PEPMASS=346.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenol, 4-((5R)-5-((3,6-dihydro-4-phenyl-1(2H)-pyridinyl)methyl)-1-cyclohexen-1-yl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2=CCCC(CN3CC=C(c4ccccc4)CC3)C2)cc1
INCHI=InChI=1S/C24H27NO/c26-24-11-9-21(10-12-24)23-8-4-5-19(17-23)18-25-15-13-22(14-16-25)20-6-2-1-3-7-20/h1-3,6-13,19,26H,4-5,14-18H2
INCHIAUX=GHLIXCKZQCRDAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214994
SCANS=3511
35.53019	24.91659
42.036274	116.08419
44.052273	1100.037842
53.040436	86.137474
55.055943	133.121506
65.039536	96.077568
67.055099	692.984802
68.050583	264.791687
69.070496	36.561008
70.066383	105.598846
77.039177	1357.648193
77.045555	80.71434
78.046501	62.258495
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80.050041	756.686401
80.055687	96.307526
81.070908	159.549332
82.065147	197.722458
91.054703	1337.254761
91.062309	88.262154
93.070076	752.563843
94.065643	130.766464
95.049858	85.494537
103.051659	45.269836
105.069908	395.208038
106.064003	78.901642
107.015442	12.764751
107.039764	60.217949
107.048882	28567.740234
107.055923	95.314796
107.060867	182.124283
107.187737	10.807749
107.619949	13.511925
107.701569	10.887673
107.794037	15.292129
107.805878	18.128782
108.123672	12.27322
110.097923	264.82074
115.054398	87.214424
117.069344	223.205353
119.048813	773.120544
121.064285	658.776367
122.096153	338.063324
127.053093	108.071648
128.05928	195.66629
131.049438	178.137375
131.085251	71.481926
133.064331	852.902405
141.070541	106.448662
142.077423	146.842697
144.056671	250.008865
145.06427	1972.251465
149.097687	214.749496
152.06337	134.890503
153.069244	88.826782
154.080795	56.974739
155.059082	29.141376
157.064743	714.757263
157.100525	168.34523
159.080292	189.469467
165.069336	69.943146
166.076889	121.924644
167.084885	257.528503
170.071732	317.363708
172.114075	25.005585
173.097275	94.620049
185.096344	5748.612793
187.112396	1826.559204
201.15007	25.7043
216.138062	3707.505615
216.151062	34.257332
217.065475	10.206895
217.132553	16.904982
217.147141	115.903938
346.21167	24.627188
346.221008	78.882164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214995
PEPMASS=466.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodium Channel inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(Cl)cc(Oc2cccc(-c3nc4ccccc4n3CCN3CCCCC3)c2)cc1
INCHI=InChI=1S/C26H25Cl2N3O/c27-22-12-11-21(18-23(22)28)32-20-8-6-7-19(17-20)26-29-24-9-2-3-10-25(24)31(26)16-15-30-13-4-1-5-14-30/h2-3,6-12,17-18H,1,4-5,13-16H2
INCHIAUX=MLHTWZWDLJAELM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214995
SCANS=3512
39.028259	129.526657
39.03648	22.406052
41.042297	91.680962
44.051582	204.252991
55.056087	249.766296
56.051025	379.579071
58.067089	243.086563
69.07122	685.355591
83.086136	25.958418
84.081482	750.626953
110.095711	269.089661
112.111961	19440.25
112.123337	293.927246
112.196442	10.079307
112.835693	25.226664
112.891594	10.538404
112.966705	20.477293
113.108643	12.023846
113.208282	25.445776
113.5149	33.278103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214996
PEPMASS=522.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214996
SCANS=3513
26.857159	11.0
291.068573	197.618469
336.064514	95.062088
385.122498	160.485992
404.119324	120.365936
431.125641	251.909073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214997
PEPMASS=500.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US10125097, Example 4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)N2CC(F)(F)CC2C(=O)N2CCCC2C#N)cc(OC)c1OCc1ccccc1
INCHI=InChI=1S/C26H27F2N3O5/c1-34-21-11-18(12-22(35-2)23(21)36-15-17-7-4-3-5-8-17)24(32)31-16-26(27,28)13-20(31)25(33)30-10-6-9-19(30)14-29/h3-5,7-8,11-12,19-20H,6,9-10,13,15-16H2,1-2H3
INCHIAUX=RYGXYKCVBXEBDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214997
SCANS=3514
21.779255	11.0
39.33918	12.0
42.120831	11.0
43.021435	134.0
45.035484	81.0
57.402828	11.0
67.055145	240.0
74.447723	92.0
81.492241	11.0
85.083931	100.0
89.114487	11.0
91.046318	79.0
91.054138	9327.0
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92.013977	24.0
92.256691	50.0
92.616074	43.0
94.072853	135.0
107.087502	64.0
115.07309	50.0
127.075035	116.0
129.067505	94.0
135.115997	100.0
135.953445	14.0
137.056274	108.0
137.133514	76.0
143.934509	11.0
151.037109	104.0
153.090073	136.0
155.084518	83.0
157.019028	97.0
165.074722	77.0
169.086227	97.0
171.029907	49.0
174.572739	11.0
175.114777	101.0
179.033432	140.0
183.08139	156.0
195.078003	136.0
195.084595	152.0
211.073334	147.0
211.187439	27.0
215.108429	137.0
225.205368	20.0
239.068619	86.0
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262.850494	39.0
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309.291779	11.0
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436.561127	20.0
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655.30957	11.0
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906.960571	11.0
1001.255554	11.0
1235.933228	11.0
1256.230225	11.0
1257.121338	20.0
1268.219238	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214998
PEPMASS=599.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15229296 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1
INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3
INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214998
SCANS=3515
39.026779	86.716537
41.042233	161.064117
43.020832	37.229618
55.020046	80.377586
55.055485	229.618912
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81.042007	36.361378
81.070251	10097.001953
81.078346	92.601265
83.085388	683.292908
91.052414	78.314705
97.028351	6053.830078
97.041183	45.686203
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105.000259	69.862648
107.048965	669.879578
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129.071075	68.168045
137.096725	43.271507
143.070328	176.428726
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147.047272	5992.284668
147.061691	98.435455
147.078491	40.528706
148.041122	30.669283
148.047363	82.726837
149.042664	230.89769
153.069107	43.179615
157.065247	209.38092
161.05751	101.956291
182.073181	292.180725
197.951233	47.167133
203.071915	80.839317
217.037079	50.353386
217.043289	273.979095
218.092545	58.783928
219.037643	69.496094
220.042313	40.544327
363.063843	86.767426
363.081238	28102.214844
363.104034	148.441208
364.064728	37.316689
364.359924	24.625427
364.602753	17.230015
365.004883	19.602987
365.078552	10303.65918
365.331848	13.770102
366.10376	28.698778
366.393921	11.873455
401.098694	50.625816
403.091431	25.955351
429.176178	26.931137
469.123291	176.846771
492.123932	60.594898
493.122162	169.085953
495.129333	15.981061
507.139221	900.95282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016214999
PEPMASS=621.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15229296 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1(c2ccc(OCc3cc(-c4c(Cl)cc(OCC5CCS(=O)(=O)CC5)cc4)ccc3)cc2)COC1
INCHI=InChI=1S/C32H35ClO7S/c1-2-38-31(34)18-32(21-37-22-32)26-6-8-27(9-7-26)39-20-24-4-3-5-25(16-24)29-11-10-28(17-30(29)33)40-19-23-12-14-41(35,36)15-13-23/h3-11,16-17,23H,2,12-15,18-22H2,1H3
INCHIAUX=UFBCHGLHTZVHBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016214999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016214999
SCANS=3516
113.056061	26.703674
121.063553	45.716118
123.080833	90.274147
139.10849	18.30624
251.126007	41.775337
503.334778	29.659893
591.160767	72.270432
621.171143	490.251556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215000
PEPMASS=557.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR145237 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(CN(Cc1ccccc1)C(=O)Nc1c(F)cc(F)cc1F)c2-c1ccc(Cl)cc1
INCHI=InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
INCHIAUX=GJRPAGNTTAPJCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215000
SCANS=3517
29.299217	11.0
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378.267395	83.0
421.325348	15.0
500.913391	11.0
505.352356	56.0
517.381775	40.0
551.353699	46.0
557.12439	123.0
557.38147	57.0
559.400513	52.0
560.117676	98.0
571.403564	124.0
575.38269	68.0
580.991028	11.0
755.568604	11.0
879.041565	11.0
1148.145264	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215001
PEPMASS=535.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR145237 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(CN(Cc1ccccc1)C(=O)Nc1c(F)cc(F)cc1F)c2-c1ccc(Cl)cc1
INCHI=InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
INCHIAUX=GJRPAGNTTAPJCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215001
SCANS=3518
67.056229	93.456268
91.04287	126.851776
91.054329	85688.421875
91.065277	1042.876099
91.858185	46.916405
91.989281	46.349842
92.079819	21.171055
120.080513	6163.517578
192.093872	1506.583862
220.088486	2107.237305
255.05658	3167.554199
257.054138	527.580078
433.330597	97.460136
531.388672	150.828949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215002
PEPMASS=450.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14203135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1
INCHI=InChI=1S/C19H31N9O4/c1-27(2)15-14-16(24-11-23-15)28(12-25-14)9-4-3-5-10-32-19(31)26-13(17(29)30)7-6-8-22-18(20)21/h11-13H,3-10H2,1-2H3,(H,26,31)(H,29,30)(H4,20,21,22)
INCHIAUX=WDXGFWJKUKJXAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215002
SCANS=3519
43.028976	93.544922
60.054901	131.677048
70.065331	1076.519775
71.049248	105.051796
112.087204	384.243347
113.072937	141.197144
114.053322	139.305679
130.097824	265.290222
135.066864	170.737656
141.06572	63.162663
164.093201	593.994019
176.094116	79.768837
201.098038	1710.929077
232.155075	1016.344482
250.167526	783.035889
293.171661	507.971741
294.158234	266.712372
390.223175	544.210754
408.236084	54.297493
432.243317	38.443672
433.234253	155.104553
450.258606	198.943146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215003
PEPMASS=368.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Blonanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1
INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215003
SCANS=3520
81.548447	11.0
104.223419	11.0
129.069077	14.0
228.101181	100.0
261.794006	11.0
297.176575	640.161133
368.249634	126.012985
773.376099	11.0
781.89032	11.0
812.45105	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215004
PEPMASS=315.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methopromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=BRABPYPSZVCCLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215004
SCANS=3521
39.024006	66.286263
42.034458	375.177429
43.053715	67.778473
44.04977	178.592377
48.654861	45.924137
56.049385	125.996147
57.984898	35.804096
58.045303	43.884777
58.054085	19.302263
58.065052	22027.390625
58.073368	222.505524
58.285503	13.900515
58.511463	27.587957
58.672916	13.740737
59.064186	23.500544
59.561531	11.720708
71.072594	275.512207
86.039413	37.142036
86.088715	60.704018
86.096352	11946.646484
86.103958	206.217575
86.59301	17.09971
86.717194	11.041095
87.299789	15.213727
91.055023	72.216125
106.064713	48.5877
117.070244	79.046921
130.064026	68.978996
136.021484	93.171463
136.078827	95.734238
147.026382	49.36713
167.072037	263.510101
179.040955	38.687092
181.051025	21.700012
186.036118	283.488098
195.067505	92.656113
199.045258	330.105347
204.082352	32.261379
209.084015	76.164391
210.090897	636.055664
211.041626	19.290451
214.033203	203.37323
227.038635	304.076935
229.055267	1458.821167
229.062088	19.553917
230.061691	51.598625
236.107498	44.024879
237.114227	226.951035
239.074905	182.553116
242.063126	2268.567627
270.087677	132.975357
270.095642	457.445068
315.155273	225.725235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215005
PEPMASS=390.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL102825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1
INCHI=InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26)
INCHIAUX=AIJJGHXRGHAKEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215005
SCANS=3522
64.970413	11.0
88.055702	11.0
89.066666	11.0
95.129539	67.0
104.048714	82.0
116.049713	159.0
121.027237	280.0
135.044571	127.0
151.052231	196.0
153.066422	96.0
165.080383	104.0
178.5793	11.0
178.982513	30.0
180.079666	450.0
208.077637	533.0
208.168869	11.0
210.090363	69.0
211.929214	45.0
223.100113	129.0
236.070908	952.0
236.078674	141.0
238.086197	736.0
238.095062	92.0
264.065247	329.0
264.073334	135.0
268.100739	75.0
276.97052	11.0
282.074219	382.0
344.125458	57.0
372.121277	82.0
390.122894	127.9095
390.136719	339.090485
392.143555	94.0
713.08374	11.0
726.381592	11.0
812.594299	11.0
961.553955	11.0
996.681458	11.0
1210.560913	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215006
PEPMASS=452.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
INCHI=InChI=1S/C26H27F2N3O2/c27-21-9-5-19(6-10-21)23(20-7-11-22(28)12-8-20)4-2-14-30-15-17-31(18-16-30)25-24(26(32)33)3-1-13-29-25/h1,3,5-13,23H,2,4,14-18H2,(H,32,33)
INCHIAUX=WOBPETXURNZKDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215006
SCANS=3523
71.067238	98.0
78.035072	275.0
80.947533	129.0
84.081047	126.0
92.0513	120.0
97.077217	109.0
109.044724	1349.0
119.059364	130.0
121.07518	1302.0
121.083252	87.0
123.061462	94.0
127.425621	11.0
128.064667	115.0
135.059174	112.0
138.802811	11.0
147.054794	1971.31958
147.090546	84.0
148.402069	53.0
149.075851	219.0
157.718124	20.0
161.097061	66.0
165.066071	948.0
167.082169	110.0
181.051834	71.0
191.083725	105.0
192.080627	190.0
193.097244	116.0
204.069565	62.0
217.084076	80.0
222.441406	11.0
288.161407	85.0
290.758698	34.0
314.171417	69.0
342.068665	11.0
342.882507	11.0
410.17688	129.0
434.907623	11.0
452.211151	556.0
452.222412	368.0
452.239929	12.0
452.313416	12.0
1002.918945	11.0
1061.17981	11.0
1246.20813	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215007
PEPMASS=309.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85273-95-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
INCHIAUX=HYOLQGVNMQNERE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215007
SCANS=3524
72.080948	1623.497925
177.070099	105.520348
204.081024	655.945312
230.093933	381.955841
249.061493	180.403992
264.083954	1959.743164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215008
PEPMASS=652.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ 224-015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C30H35Cl2N3O9/c1-5-42-24(37)14-22(23(36)16-43-29(40)25-20(31)12-9-13-21(25)32)34-27(38)18(4)33-28(39)26(17(2)3)35-30(41)44-15-19-10-7-6-8-11-19/h6-13,17-18,22,26H,5,14-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)
INCHIAUX=VMKPCENEHPIWJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215008
SCANS=3525
43.018028	76.001869
44.049755	187.556183
57.034985	28.62229
57.350719	36.116692
65.038361	149.682587
68.049316	105.968742
70.028786	116.178268
72.08049	919.022522
80.948975	38.933903
84.044754	81.354576
86.060257	138.661911
88.042114	63.724781
91.053932	26461.179688
91.06002	153.68428
91.066017	156.266571
91.330917	16.360046
91.483215	12.560773
91.739639	25.0166
109.076439	66.864098
112.039078	2338.74585
112.048355	39.196255
113.021713	83.210213
116.069809	180.045578
130.043777	50.447548
130.050568	150.563248
134.096069	3420.090332
134.1064	86.465881
134.112106	56.454929
138.055511	24.700974
158.074127	118.298492
158.081146	3408.25
162.128159	1663.052002
169.097229	184.715958
172.955688	5585.391602
172.966553	127.915428
172.973938	30.47323
173.967575	55.717731
173.97438	15.134337
174.952576	2393.359863
174.971512	26.242315
176.110733	45.746689
176.949463	165.058746
189.981964	574.040771
191.979736	278.152802
197.089218	59.391468
211.106979	114.519096
229.115311	158.607132
229.12175	113.983505
233.166336	177.197662
234.111618	151.919495
259.985138	530.275024
259.990814	70.655571
261.985077	366.088715
301.997406	250.110428
303.994873	219.532898
305.148102	64.222931
330.029419	245.076965
348.039917	1291.863525
350.038269	1167.713867
438.084442	110.572594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215009
PEPMASS=378.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=134067-56-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)c3ccccc3)CCC12
INCHI=InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27)
INCHIAUX=ZYTQEOWFSVTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215009
SCANS=3526
51.024174	101.0
69.03344	394.0
69.038948	119.0
69.088547	30.0
77.038506	838.0
81.066986	126.0
96.004707	79.0
105.033173	3724.0
105.06852	92.0
105.464928	48.0
105.652107	28.0
105.93158	43.0
106.986534	23.0
107.084023	108.0
110.059143	93.0
121.06424	100.0
133.062469	77.0
134.098969	11.0
147.079117	144.0
164.068924	100.0
164.103119	148.0
171.432297	11.0
172.119827	101.0
174.232117	11.0
195.931686	11.0
245.438202	11.0
247.183365	64.0
249.043762	11.0
249.676193	104.0
310.209778	164.0
310.217468	384.0
311.524017	46.0
336.234741	55.0
336.548737	11.0
360.226196	109.0
378.217651	97.0
378.243561	1501.698853
378.284851	72.0
378.871582	23.0
379.259064	126.152397
384.218842	61.0
436.415588	11.0
516.297668	11.0
644.316467	20.0
655.318481	11.0
688.075562	11.0
724.165222	11.0
844.619751	11.0
864.656738	11.0
898.944031	11.0
1107.119873	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215010
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215010
SCANS=3527
113.016968	164.321701
121.008194	72.215889
138.012772	154.93132
193.98082	155.151657
239.04068	905.680115
265.046661	35.605381
281.06134	863.167358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215011
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215011
SCANS=3528
43.029922	168.746338
44.979908	191.056931
54.0336	1082.737793
69.044502	192.948822
70.995522	724.082886
71.060501	6078.967285
71.071411	32.570305
72.99147	65.244408
85.050728	204.649582
86.005898	773.159729
88.021461	159.56456
101.949318	428.869751
102.011444	252.046341
112.991692	58.690994
113.016663	9798.763672
113.031525	70.653656
113.036514	146.186447
114.01635	283.277679
128.027191	62.452148
138.011963	4226.602539
138.021194	51.66354
138.026733	75.445381
147.003906	757.174805
155.038879	9689.839844
155.052429	80.110138
155.058868	87.681313
156.0345	52.045574
172.000671	521.276855
179.963013	25.377281
181.959579	17.847616
188.975372	26.76416
189.026459	13115.074219
189.043594	101.506592
191.02037	106.541595
191.108459	11.479711
259.076904	48.79541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215013
PEPMASS=426.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215013
SCANS=3530
53.039978	87.254837
55.054306	1225.783569
78.034264	1480.824829
79.052856	110.373688
93.056953	200.868988
106.051636	54.351578
106.065178	18958.964844
106.077515	143.51741
106.085472	136.079041
124.075508	950.255981
132.068085	709.332825
153.033264	309.83197
167.036346	258.022675
173.986359	291.792145
180.044373	105.953011
188.003204	907.553223
188.992218	58.165836
189.999527	334.121613
203.015366	290.176178
285.092224	2327.37085
287.088898	624.578064
303.101379	2003.042114
305.100861	924.189819
408.16095	462.046997
410.172485	99.393585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215014
PEPMASS=367.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1120125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1
INCHI=InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)
INCHIAUX=VCIBGDSRPUOBOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215014
SCANS=3531
44.049957	342.802979
130.064438	114.830414
184.086182	278.532898
225.112671	663.972168
237.112152	88.436768
241.099289	187.969666
322.135742	49.174335
323.141998	160.518265
324.150757	1310.355713
336.138733	109.297424
336.150421	763.179199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215015
PEPMASS=419.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197077-52-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C17H12Cl2N6O3/c1-28-7-11-23-24-15(8-3-2-4-20-6-8)25(11)14-12(19)9(18)5-10-13(14)22-17(27)16(26)21-10/h2-6H,7H2,1H3,(H,21,26)(H,22,27)
INCHIAUX=YDYJCQIIFXPRMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215015
SCANS=3532
45.034405	177.934784
78.033302	324.43045
104.049629	282.373657
105.044258	239.320465
106.064911	55.052799
119.059219	40.965618
172.966171	51.879589
193.000732	82.256813
220.013702	36.586552
254.981766	195.317154
254.98497	124.710007
261.077362	960.77887
267.038544	74.424042
268.050079	404.80069
289.01593	48.931244
289.082642	159.328522
295.038422	238.527664
296.045654	925.329346
297.036926	71.920494
302.012299	548.284424
304.004944	561.436157
305.016205	92.91256
314.998047	116.508842
323.042816	88.826752
324.034912	37.74855
324.052155	273.927399
325.049377	48.474869
330.007812	51.94265
331.015381	2119.343994
332.992157	142.741104
333.010437	561.88208
353.039612	41.877609
353.053558	379.036804
358.002228	783.114197
358.016083	100.014206
359.999542	312.31485
387.015991	985.212341
389.014221	270.929413
401.031189	83.030067
419.042908	5688.300781
419.065826	129.179443
419.072205	31.213411
421.040131	1714.539673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215016
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacaterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1
INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)
INCHIAUX=QZZUEBNBZAPZLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215016
SCANS=3533
67.05394	212.753555
91.054146	1199.748779
105.069817	757.867065
115.054222	1313.950317
115.064865	111.196449
117.031883	19.487103
117.06958	27098.478516
117.083984	123.167526
117.38353	13.91267
117.71328	11.66046
117.81163	24.877434
117.883614	14.102284
119.084763	516.573792
119.097519	30.487858
128.061722	408.207336
129.06958	2476.539062
130.064865	524.000549
130.098251	16.121672
131.081055	78.871918
131.086273	538.113403
132.046768	72.654869
134.054794	75.173119
142.064697	378.335266
143.085632	1062.201538
144.04512	58.143826
144.079849	35.287964
144.09259	2260.4021
145.091614	15.693331
145.101059	19443.253906
145.113586	211.81427
145.119843	43.03368
145.704803	13.653766
145.85881	11.580944
145.970749	29.548178
146.059433	280.437775
146.790359	29.890934
147.113861	33.120998
148.038773	45.537846
148.076431	56.977848
158.060715	1012.815247
158.109222	120.800125
159.104416	427.94812
159.113449	52.262333
160.038315	145.055786
161.045105	287.001434
167.05954	154.580917
168.043228	312.408325
170.060257	476.614197
171.112976	62.895176
172.113037	82.644028
173.086838	15.855967
173.11673	141.995712
173.13237	17622.939453
173.143463	33.244232
174.139297	27.288185
176.069519	412.487244
185.07251	131.353851
186.053772	537.078003
186.126419	75.12957
188.059036	65.99276
188.070572	4314.55957
188.142944	954.463623
189.062714	54.901527
200.143738	162.717056
203.081314	4887.612793
204.062317	47.701099
329.138458	82.550636
346.169952	61.254433
375.206238	4207.356934
375.232971	58.158115
376.253143	18.04114
377.651703	29.238585
378.154602	41.297092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215017
PEPMASS=375.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacaterol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1
INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)
INCHIAUX=QZZUEBNBZAPZLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215017
SCANS=3534
117.069374	835.836365
144.092361	215.295563
145.100388	966.921448
159.10318	144.74559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215018
PEPMASS=414.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C25H23N3O3/c26-25(29)28(30)16-18-5-3-6-19(13-18)17-31-24(23-9-4-12-27-15-23)22-11-10-20-7-1-2-8-21(20)14-22/h1-15,24,30H,16-17H2,(H2,26,29)
INCHIAUX=LNTKCGMOHLNVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215018
SCANS=3535
50.015759	85.175682
51.020306	45.605137
51.023781	78.580894
53.03928	63.598675
65.038795	83.885727
77.038589	2944.754883
77.047157	131.670303
78.033379	68.407898
79.054337	5925.905273
79.065117	15.213262
91.054749	489.385315
92.048767	667.490295
92.063019	50.520969
93.070747	43.117882
94.065834	70.560745
95.049454	69.747589
102.047836	64.639915
103.053978	3517.728271
103.061821	120.388779
103.070038	95.364075
104.049759	69.471565
104.060448	148.438339
105.044388	102.547447
105.050613	72.155045
105.063103	18.483982
105.069847	31354.085938
105.082062	282.64212
105.116295	19.844662
105.201614	18.210043
105.292892	10.370556
105.36776	14.473838
105.895226	26.606039
106.028915	210.407959
106.064919	28.270742
106.623215	11.682069
108.043747	88.993515
115.055588	23.211798
118.064865	328.868652
128.06279	121.65123
136.077911	117.299561
141.069427	268.931427
153.071701	97.456215
165.070297	20.035402
178.076874	28.35042
178.091782	12.957507
179.07959	50.688759
179.087051	37.944237
180.082794	249.187607
191.086075	152.448685
192.088623	54.56039
193.094299	14.527241
193.100906	90.59919
202.074234	95.557312
203.086609	144.617859
204.081543	74.67218
205.088135	64.489571
215.084717	251.035431
215.097366	29.296808
216.093201	1435.051514
217.077652	33.154003
217.090378	1044.820312
217.101456	84.935188
218.096786	8107.290039
218.114578	79.86911
218.132141	18.987268
219.11467	40.337822
220.098663	40.32869
220.111633	2958.849854
220.123505	94.348679
220.13385	48.864334
229.101929	331.80835
231.103714	35.773697
231.115509	613.260315
232.122589	47.994701
234.091202	1278.859497
291.115021	39.061382
308.132172	20.577673
308.143402	2401.392822
308.157501	60.441059
338.141083	11.812964
338.154388	1307.168701
339.146881	46.783249
339.152405	79.737465
339.161957	3150.942383
353.166321	306.170959
354.147125	40.780251
371.175201	5037.768066
371.193207	62.840637
372.192047	15.277678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215019
PEPMASS=603.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)
INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215019
SCANS=3536
246.068939	209.324539
268.049316	115.486847
603.142212	237.189865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215020
PEPMASS=581.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)
INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215020
SCANS=3537
39.02383	31.029783
40.019054	24.050602
44.04924	86.249146
55.01704	34.273243
64.371346	18.965218
65.038704	83.474083
69.044876	166.858597
70.028587	58.203735
77.038544	30.324175
78.036308	29.189209
80.048531	22.67841
87.023018	55.325581
87.310074	19.609434
89.551155	11.588709
91.034821	42.690155
91.054054	9450.96875
91.063927	61.702793
91.678406	13.932142
91.961586	14.489655
92.067757	39.537487
94.040848	191.709229
95.023628	50.289066
95.059998	96.730515
110.037956	53.143639
111.042648	256.335175
111.052734	33.993462
112.050484	2972.403809
112.05899	92.265625
112.06781	14.86447
116.031494	50.936714
121.028717	26.305784
122.032814	72.744385
123.041328	24.813309
124.015045	99.872177
134.096115	49.81612
136.051315	198.226089
137.050079	184.704163
137.058655	396.262177
149.058792	143.984055
156.053375	35.058353
157.05545	46.273804
160.058304	66.77636
165.010406	70.174812
165.045334	68.955841
166.053894	53.428818
166.060898	2442.947021
166.070984	55.666451
167.057526	80.44194
175.015457	39.047825
185.052368	108.968491
200.047348	225.725418
200.062973	136.172852
202.097534	373.451508
206.05452	26.980034
212.045837	31.207043
221.683105	11.588709
226.063736	64.830574
228.057129	405.527649
228.064728	29.581104
246.068405	21467.228516
246.078751	15.122025
246.087524	117.980103
247.015472	10.651958
247.065491	85.430023
247.411697	11.078665
250.038742	343.089417
251.036774	30.118647
258.03421	329.839569
263.026825	22.13484
286.028412	27.09313
290.094116	90.424339
290.101471	22.870792
291.02121	159.785767
308.021667	34.916515
334.064941	375.373688
334.072083	25.811953
334.080261	19.414608
335.073669	29.772783
336.108643	18.899887
336.11441	525.280334
337.125214	27.108984
352.07608	36.892612
354.127899	64.458572
380.070404	549.974365
383.065216	18.128714
402.066528	2292.140381
403.090363	25.668579
404.068848	62.547127
416.076111	54.549053
416.081818	119.275688
424.108765	62.586472
442.122162	19.386402
459.12149	31.867807
470.121429	193.078033
487.118286	37.250904
487.12561	11.694864
488.119324	29.152605
492.113373	20.036337
581.163513	48.524109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215021
PEPMASS=445.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-100635 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
INCHI=InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=SBPRIAGPYFYCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215021
SCANS=3538
84.082481	42.891094
220.155319	36.105541
231.149414	168.51326
335.184845	211.284988
335.195221	43.489922
445.253235	55.696644
445.260498	394.117828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215022
PEPMASS=423.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-100635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
INCHI=InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=SBPRIAGPYFYCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215022
SCANS=3539
20.926733	24.073235
26.701082	19.080107
39.023529	49.528095
41.039989	90.024971
51.023876	109.389076
53.038742	85.826378
54.034985	72.370598
55.05439	7797.61084
55.059521	67.152184
55.06406	69.890984
55.906609	17.952694
56.049587	66.879936
67.054916	75.309494
70.066208	49.337658
77.038101	53.874783
78.033867	1396.935669
78.04007	54.326576
80.049088	170.425949
80.053749	70.574577
81.069756	78.081963
83.085541	14836.118164
83.093666	85.966888
83.097473	53.774811
84.081009	885.086548
91.054779	91.837967
93.069618	282.57074
94.065208	761.674927
94.076775	23.393059
95.049164	16.507868
95.059944	292.476196
95.085495	276.811096
96.044724	35.596996
96.077942	19.598522
104.049149	175.846222
105.043709	85.837044
106.064545	31.33139
107.048302	45.295326
107.060005	226.043152
108.045525	30.193134
108.068787	36.153355
109.064552	31.581921
109.075607	33.544682
109.10276	50.145229
111.079285	102.573708
119.060364	527.569519
120.045364	77.44516
120.800323	28.198105
121.039703	496.196014
121.047516	34.387333
121.062263	99.428421
121.067749	46.156242
121.07608	56251.410156
121.08934	419.443512
121.140289	22.667477
121.755592	25.184597
121.811111	17.784082
121.930618	34.471989
122.019867	16.348558
122.049591	20.566885
122.058907	20.584896
122.07235	276.266235
122.087166	80.489273
133.049789	85.104622
134.059448	211.642441
136.112305	98.567696
137.070572	432.9711
139.085892	222.281189
145.076279	106.340973
147.091187	29.494362
149.071442	1126.533936
149.084488	45.451481
150.093796	23.924835
159.091156	91.044983
160.087311	157.233902
160.11145	147.893387
162.090057	152.745255
162.093903	87.178146
175.086044	68.689758
187.122986	204.723724
188.117737	46.235905
189.094879	28.223368
189.10199	47.861408
190.10968	950.982849
193.132065	26.448246
193.137924	57.851284
217.134949	35.928978
219.149857	1018.960327
231.094254	15.409115
231.102982	48.34782
231.119827	21.630594
231.135834	115.210014
231.14917	40631.59375
231.167496	296.633087
231.177139	17.351646
231.391769	35.975048
231.900192	20.488684
232.084503	17.151897
232.292908	17.450733
232.416489	16.990543
232.476532	17.560089
232.653519	22.051647
232.787216	22.537321
233.034698	17.119947
233.124786	20.634043
233.145294	80.13929
233.66156	21.878098
311.184387	188.488647
312.18985	23.062153
313.202301	2156.87207
313.222687	46.112972
314.209717	104.489769
423.275665	945.903625
424.27475	66.602417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215023
PEPMASS=433.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEQ506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1
INCHI=InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3
INCHIAUX=POERAARDVFVDLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215023
SCANS=3540
56.049004	99.188141
65.040276	215.735855
67.042183	68.377434
68.049019	120.189369
70.064545	72.135498
79.054131	103.198929
81.046074	215.332382
82.064491	160.756195
91.054237	4149.271973
91.061302	105.574677
91.067352	87.209618
92.048897	506.332214
93.06942	123.390556
93.07428	45.762165
94.049019	57.374447
94.066284	198.082138
95.059975	363.91391
103.056656	126.338356
106.06485	150.384735
107.059647	56.766281
108.080757	361.286224
109.075958	522.686279
118.065681	116.999863
119.060661	471.59436
120.054253	90.988655
121.075134	170.674088
121.08078	140.850784
122.070549	268.587799
122.084328	197.919754
123.090393	204.410828
129.068695	55.56662
132.080002	36.453938
133.075195	235.968582
133.088165	79.709282
134.084976	62.157669
134.095963	179.281631
135.091522	430.156433
137.072266	32.274624
147.092453	64.216675
148.088837	227.591156
148.113922	81.016563
149.108322	90.316238
159.093964	95.780281
160.08606	187.036346
162.102295	5768.777344
162.110245	41.126911
162.119598	16.366894
163.097488	50.486622
163.112747	113.431709
164.119217	33.565029
165.089539	164.746109
173.104904	76.064964
176.118469	459.822998
180.111343	92.440475
180.119263	68.597237
185.104355	33.357727
197.109619	62.785992
199.122635	35.27253
202.13324	516.345764
214.133148	126.735779
215.127945	410.930054
226.133667	217.824265
238.134293	255.938858
240.149765	7022.408203
241.176941	47.03458
252.142609	60.457825
254.165192	4698.458496
264.153442	30.440592
280.178955	723.491821
307.198029	28.671968
324.201477	74.349098
332.186462	131.82283
346.200806	203.556076
358.200226	249.127335
358.205139	63.580471
372.216492	367.644653
413.246826	164.263062
415.133636	32.205997
415.259888	29088.691406
415.276062	60.702564
415.286469	60.311562
415.302399	26.01568
415.863556	10.778434
416.285065	81.679657
416.697968	24.624147
416.758698	27.136435
417.039154	17.282438
417.292297	16.507483
417.384064	16.747414
417.472839	26.5874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215024
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215024
SCANS=3541
54.033974	56.946407
55.054325	1847.887573
68.024269	883.844849
68.049286	179.72139
77.038559	168.076416
78.033936	1215.236816
79.034081	30.910042
79.041557	1396.842651
79.045555	47.026424
81.071175	42.278355
83.061432	29.28319
83.084976	185.929932
93.044792	528.268494
95.048508	89.66671
95.060364	29055.191406
95.071228	376.271118
95.077469	64.597023
95.129028	13.612424
95.848488	20.195311
96.056953	280.561249
98.095703	60.050137
108.066307	40.923191
110.999405	202.480118
113.015297	273.684082
119.049316	51.94746
120.05545	33092.761719
120.069153	176.494019
120.189873	12.22036
120.693405	27.301546
120.861649	14.88789
121.053452	486.024231
141.00914	229.027832
145.050873	9712.021484
145.065277	84.163658
146.068314	35.836559
162.079895	53.696846
188.093643	227.830566
228.114273	274.064392
230.111679	79.45932
244.156158	147.05867
278.102295	56.04491
330.137299	62.447117
372.159607	916.602234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215026
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215026
SCANS=3543
93.057213	329.077301
120.045525	178.459122
121.052208	1039.331787
136.07399	413.100494
149.047104	1284.839966
161.044373	45.170086
217.037384	3868.5896
217.05957	53.279301
232.060486	17894.132812
232.087158	70.047516
232.503418	13.193114
232.787796	11.147589
232.878128	23.902842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215027
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215027
SCANS=3544
110.998528	193.88353
112.009735	55.91716
115.0541	756.56488
116.049828	48.202106
125.014923	102.879402
129.044083	97.071205
139.00444	75.281898
140.04866	76.901436
142.064407	90.710625
176.065933	33.78561
202.079849	83.93335
203.075638	277.564575
211.030777	93.120583
212.068726	63.027576
217.090683	103.870674
226.04187	62.695786
227.047028	124.648705
228.0354	63.372795
229.076263	78.925568
237.04686	36.602634
238.042404	255.565201
242.058945	179.224579
252.057373	822.282654
254.034317	85.71003
263.037384	70.131371
266.037109	37.024162
271.085938	46.30592
279.052429	56.094799
279.068329	614.404358
280.05249	279.831299
281.066406	85.219948
281.082764	125.350998
293.083649	56.707863
306.051208	32.631302
306.067657	99.785973
307.062988	13109.286133
308.046356	300.262482
308.340485	11.100244
310.042725	87.928383
321.08136	99.790977
349.066956	19.596966
349.073761	266.021759
366.100952	232.062622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215028
PEPMASS=520.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2391315 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)
INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215028
SCANS=3545
39.023323	118.011536
41.038689	276.789886
57.070107	3476.567871
57.078957	31.769382
94.064499	50.48671
101.073265	57.636379
108.984192	115.805038
118.063873	297.330231
133.076431	39.714359
134.082108	90.642426
135.091461	451.391266
140.107239	486.003326
144.958893	151.409805
159.095139	65.892166
172.955338	7981.132812
172.972397	145.424057
174.953003	2501.869629
201.101929	129.479141
228.114426	98.425591
246.123169	866.57373
278.015381	103.562431
290.013702	134.405838
296.006958	98.33699
307.040222	866.12915
309.035492	222.937347
318.006226	79.782166
336.015869	148.35611
373.050079	58.507362
400.058624	94.65451
418.072357	203.156067
447.072876	17.674986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215029
PEPMASS=542.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2391315 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)
INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215029
SCANS=3546
57.069832	65.139
106.026031	12.500842
164.105133	19.675911
175.957062	35.277225
208.094421	427.970795
301.001434	17.094007
314.010712	75.590225
314.026672	18.081011
317.009918	16.280739
329.021973	867.724426
330.007629	119.274727
330.035248	33.365482
331.017731	477.802307
331.023071	62.260651
332.005096	25.708069
359.010406	85.604271
361.006042	70.081848
375.025543	95.078217
377.026123	55.005676
401.010468	119.57132
403.008575	51.254997
443.051697	119.026588
445.051849	105.208992
445.060394	20.537024
447.036133	23.102356
459.055634	18.273333
496.121307	33.038273
542.121094	737.188354
543.104553	18.84008
543.11615	74.031776
544.120178	602.579834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215030
PEPMASS=573.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O
INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)
INCHIAUX=ZRYMMWAJAFUANM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215030
SCANS=3547
55.053936	102.935776
81.07119	34.795338
82.074081	55.238415
122.042595	29.609051
124.055473	63.206139
152.051163	780.465454
195.054413	28.700018
254.094299	88.227608
274.101471	103.364845
344.145874	41.155418
456.102509	44.131809
456.117279	159.006561
467.144531	145.132614
470.127228	93.342522
473.142975	235.103882
482.134033	310.168854
488.16922	48.029011
495.139679	279.367462
495.164398	40.5714
495.178314	80.946564
496.145752	1645.794678
496.177521	26.924608
499.160034	259.588959
509.156525	39.323242
511.19458	33.588219
512.165833	394.667755
513.171082	651.760742
514.158569	270.998291
520.182007	49.122345
523.174072	82.375092
537.91626	11.231202
538.147156	48.020607
538.165588	85.9086
538.194092	18938.914062
538.220032	273.717712
538.240723	29.223644
539.16394	13.558558
539.348389	16.25256
540.716125	13.502024
555.220825	4062.520264
555.25415	36.147228
556.2052	4028.57373
556.226562	157.996002
557.2052	358.142914
557.285583	24.367432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215031
PEPMASS=555.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986142 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O
INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)
INCHIAUX=ZRYMMWAJAFUANM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215031
SCANS=3548
181.098328	99.0
205.922516	11.0
231.221558	11.0
359.481354	11.0
452.19986	97.0
599.654297	11.0
1073.720947	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215032
PEPMASS=422.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cathepsin Inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
INCHI=InChI=1S/C19H21F6N3O/c1-2-7-18(21,22)10-14(16(29)28-17(11-26)8-9-17)27-15(19(23,24)25)12-3-5-13(20)6-4-12/h3-6,14-15,27H,2,7-10H2,1H3,(H,28,29)
INCHIAUX=SPJXTKFUGDUWFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215032
SCANS=3549
39.023926	64.852768
43.054974	252.322647
56.049664	290.717682
71.049706	181.027954
77.037926	319.13327
79.054443	1548.319946
79.061691	78.532616
80.049782	101.187302
81.068871	140.505585
83.06015	314.772705
84.044785	111.789818
84.049034	149.067108
92.048286	81.907928
93.04435	61.471649
94.065002	193.950775
95.047707	54.658401
95.05925	53.141029
99.060448	1649.003052
99.065918	59.025753
101.022461	108.128647
107.050255	314.093872
108.050438	44.222855
109.043579	81.292625
109.065727	61.636753
111.055122	131.063889
111.060379	33.230549
113.05249	81.755028
116.086685	116.722282
118.063293	55.885002
120.031319	82.924751
120.081642	60.326302
126.978287	19.715969
127.010094	36.507793
127.022766	125.60289
127.035507	74093.195312
127.048737	1174.829346
127.055237	1263.094116
127.27594	14.939694
127.353912	24.073637
127.361877	148.417221
127.368927	99.737679
127.541069	18.550627
127.76445	43.721565
127.823448	15.361229
127.954498	14.275055
128.028702	58.303314
128.261597	14.137825
128.35582	19.58201
136.03717	69.387489
136.092957	509.597595
137.019257	71.839012
137.058151	264.435791
138.06694	103.122231
143.041138	81.568161
157.026001	258.009338
158.030472	43.000229
161.107712	506.069336
162.278442	18.922619
170.051132	58.02029
176.988495	46.628143
177.002975	21.377865
177.016205	141.371506
177.023483	140.721313
177.032257	134215.5
177.048233	1689.858276
177.397522	12.499352
177.418411	135.491196
177.426743	129.722931
177.742859	20.566017
177.787766	40.672474
177.806305	27.741602
177.843079	50.97451
177.92688	24.929268
177.953247	27.555607
177.996048	21.976889
178.014877	43.012207
178.06218	18.443405
178.658859	26.399918
178.822845	18.468786
180.070541	103.382538
181.115524	436.47406
182.098846	589.013672
183.102768	36.358219
189.101318	264.458344
200.067459	231.945847
204.044479	329.726013
204.05098	54.541153
206.058426	192.812164
209.108109	996.463867
218.053467	182.111053
219.126526	54.317608
220.074692	207.206589
224.048874	116.049843
225.12616	121.918884
270.107758	87.411125
272.10788	120.794044
290.115234	600.901917
292.111511	7800.161621
292.132721	28.314493
294.087952	65.795532
312.118073	10905.527344
312.138397	136.40654
312.155121	19.029272
314.091583	633.516724
315.09256	144.253326
382.15448	423.464539
402.158264	503.610168
403.166382	86.734085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215033
PEPMASS=598.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cronidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3
INCHIAUX=CNIJVNPIIHWRRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215033
SCANS=3550
39.023716	26.016577
57.03389	510.421906
57.047382	43.836205
67.017441	523.792114
67.025291	85.882996
71.049812	111.704689
110.998535	47.095024
112.007812	43.743191
140.026184	4461.677246
140.037048	70.049171
140.070618	53.375935
141.023224	77.601128
142.023636	969.064819
142.043869	36.693039
151.061493	35.878773
154.041809	331.506348
166.042191	114.782036
166.051636	32.519512
168.047165	15.359337
168.081253	169.669144
171.104065	46.325058
178.048981	98.110985
181.089035	22.20694
182.099579	77.653244
183.104584	273.267853
192.058655	103.751152
199.099152	58.923252
200.034683	42.062702
209.081436	185.202866
210.074081	737.214844
210.087784	33.9963
210.093033	214.770248
211.073547	88.890984
212.066772	60.677727
217.060471	29.428083
226.08667	562.772217
238.072098	38.085991
239.080582	129.493698
240.083054	39.130898
242.081253	40.45509
253.07373	124.211632
254.079483	244.1017
255.089447	102.82766
266.10437	98.158394
267.089539	167.371841
268.091949	32.419933
268.099182	139.70134
269.089722	88.19104
269.104187	820.749084
283.070251	608.86322
284.10614	55.827686
298.095825	324.814331
301.081879	3180.705322
301.09726	37.266376
302.074615	47.353664
302.094788	17.046524
303.10733	24.570042
311.112762	25.750273
313.080963	132.012207
315.051727	31.721827
315.075562	39.770939
315.097717	19410.634766
315.119598	53.780106
315.992126	21.259195
316.111969	18.117743
316.123932	69.847656
316.281738	23.695818
316.762238	12.806503
317.116943	58.757172
317.315369	15.828393
317.330658	14.002659
317.489014	21.223135
331.095001	48.578697
357.108307	2375.025391
388.624542	10.008077
389.037567	29.945431
389.075775	40.901711
389.102753	30.558058
389.111938	67.824654
389.134613	42474.648438
389.157776	346.141052
389.318909	39.90749
389.408264	36.759914
390.068695	27.226357
390.099731	32.185215
390.445801	30.164913
390.514832	17.6866
390.660919	22.897795
390.797302	16.078836
390.809174	13.102499
390.959473	10.537868
391.00293	11.232606
391.28064	11.205523
392.483856	12.787755
427.152344	31.085419
459.174011	26.833054
598.19043	107.596214
599.204834	57.390701
600.18927	49.963757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215034
PEPMASS=450.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14203135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1
INCHI=InChI=1S/C19H31N9O4/c1-27(2)15-14-16(24-11-23-15)28(12-25-14)9-4-3-5-10-32-19(31)26-13(17(29)30)7-6-8-22-18(20)21/h11-13H,3-10H2,1-2H3,(H,26,31)(H,29,30)(H4,20,21,22)
INCHIAUX=WDXGFWJKUKJXAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215034
SCANS=3551
69.073563	367.004517
114.055038	133.20903
164.091766	829.727295
164.101593	103.239281
201.096954	1386.279785
232.155273	1624.233643
250.166443	670.62677
294.151276	184.252029
294.175262	148.226639
434.233246	86.647408
450.254944	312.145813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215035
PEPMASS=368.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Blonanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1
INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215035
SCANS=3552
72.083298	70.273117
72.088692	245.164627
93.072701	86.547333
98.098167	134.872955
131.086945	78.684402
227.095383	52.220966
271.16217	158.389969
283.161987	104.915901
297.176147	4784.470703
298.166412	80.792725
323.193512	161.914169
325.208069	172.698563
368.25058	773.711853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215036
PEPMASS=414.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C25H23N3O3/c26-25(29)28(30)16-18-5-3-6-19(13-18)17-31-24(23-9-4-12-27-15-23)22-11-10-20-7-1-2-8-21(20)14-22/h1-15,24,30H,16-17H2,(H2,26,29)
INCHIAUX=LNTKCGMOHLNVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215036
SCANS=3553
51.030609	154.714066
65.043137	51.317829
77.042191	2351.023438
77.04985	50.760025
78.037582	58.009907
79.057236	5050.1875
79.069794	32.481293
80.052559	55.712585
91.056473	275.974854
91.060966	24.554077
92.051338	726.969299
92.064896	77.295914
93.057495	43.468067
93.070999	26.277836
103.055664	2658.108154
104.062775	65.310516
105.033791	49.647953
105.04631	176.083191
105.065804	43.924126
105.07122	23871.390625
105.08091	141.15596
105.651199	15.558393
105.783401	10.992722
106.030411	121.111633
106.037956	27.343206
117.058525	87.13475
118.066681	206.766617
119.073235	231.809982
136.075653	138.775543
141.071838	133.708374
153.069916	21.481846
166.076355	39.3503
178.077103	56.296825
180.081024	181.047287
191.085846	243.5905
193.102585	46.847141
203.084625	183.984818
205.087662	34.48167
205.100281	44.945461
207.101074	16.369907
215.085052	281.699951
216.092834	1286.977417
216.104462	34.716721
217.086639	240.384399
217.112411	33.895893
218.096436	5828.630371
220.111954	3008.912842
220.125977	32.92897
220.153763	13.257287
221.107605	21.264593
221.132019	50.299198
229.102036	240.232819
231.116623	655.624023
231.129257	39.786217
234.090424	637.08667
241.096344	19.645554
308.142578	2316.128418
308.160828	74.260483
320.14267	53.221725
338.155365	796.708435
339.153625	21.384705
339.161896	2230.785889
339.185455	43.743423
340.158813	47.394688
353.158691	29.342777
353.166229	232.938004
354.154053	53.044525
371.175415	3938.152588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215037
PEPMASS=423.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-100635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
INCHI=InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=SBPRIAGPYFYCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215037
SCANS=3554
41.048622	109.070694
42.042938	46.356651
44.058498	41.218121
50.023018	75.41143
53.049629	16.355875
54.040455	109.240486
55.060734	6922.708496
55.069759	62.313469
56.056	169.615128
56.450317	14.528042
67.058929	35.882023
68.053825	59.444736
77.042702	248.654999
77.783287	20.864353
78.036987	1297.574585
80.05262	246.407532
80.060143	136.302277
81.07238	24.305662
82.145599	18.19418
83.065376	58.769562
83.088524	12737.321289
83.098915	160.734863
83.820793	18.830273
84.083481	638.486023
84.096764	125.202904
91.05632	124.422951
93.071831	124.615364
94.067253	692.60376
95.062714	341.343994
95.087753	282.842163
96.045937	79.815636
97.048477	69.726593
104.049911	161.144196
105.045334	96.626747
107.049965	63.593185
107.061508	199.173325
109.076279	61.769154
119.060631	489.313477
120.044403	69.969589
121.039276	315.035889
121.047722	21.52696
121.052292	48.479603
121.076759	53727.714844
121.083977	13.226029
121.089584	709.851685
121.208015	11.307889
121.397331	28.158861
121.404358	23.196396
121.686562	19.918123
121.915878	14.982842
121.928543	24.398449
122.024681	25.763563
122.061089	36.557343
122.074013	91.588104
122.159492	18.779243
122.19371	24.651924
122.270348	12.471032
122.845779	18.021914
123.066948	75.322655
133.074661	128.53215
134.059814	49.206333
135.064331	16.775885
136.113434	27.057772
137.070999	260.809753
139.087967	276.841431
145.072388	24.219576
148.074356	31.9468
149.071472	736.430481
152.106094	77.992119
159.092453	30.024607
160.065598	53.604012
160.086334	128.45607
160.111267	177.402191
162.091507	126.962631
175.085358	20.736975
185.108047	45.921299
186.1147	43.367405
187.120972	64.549713
188.11705	29.080261
189.101471	61.71096
190.110245	1219.94397
205.130386	78.227974
217.134613	79.539642
219.149139	793.453308
231.097885	29.606153
231.122925	55.013065
231.148972	39684.597656
231.167236	244.642593
231.175278	49.289776
231.590073	46.223782
231.599548	32.728592
232.050812	37.079453
232.161499	55.51619
232.168823	30.320229
232.489548	19.498293
232.614624	12.012226
233.011902	11.304083
311.183929	215.922928
311.189545	43.718254
312.194733	37.381054
313.202789	2171.546143
313.234924	47.200165
423.276154	1061.606689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215038
PEPMASS=452.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
INCHI=InChI=1S/C26H27F2N3O2/c27-21-9-5-19(6-10-21)23(20-7-11-22(28)12-8-20)4-2-14-30-15-17-31(18-16-30)25-24(26(32)33)3-1-13-29-25/h1,3,5-13,23H,2,4,14-18H2,(H,32,33)
INCHIAUX=WOBPETXURNZKDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215038
SCANS=3555
44.058498	38.594303
78.037704	179.032135
92.050789	37.692913
103.055756	39.656273
105.044548	16.987823
106.028099	40.997211
109.045738	1178.057983
109.058617	32.358414
119.061928	100.617134
121.076912	757.294128
123.061554	168.656281
132.068787	68.904152
134.053314	49.616245
147.055557	2545.677979
147.066589	48.446846
147.092133	74.983673
148.054825	10.08712
149.076797	337.655609
161.070724	113.031563
165.065735	935.217041
191.077606	32.607834
191.081772	80.678329
193.097641	22.314234
203.06694	90.449402
288.156311	310.368835
300.154816	66.857155
300.161255	27.139851
406.212738	24.689806
434.200836	38.224453
434.205902	35.503994
452.214813	399.863281
452.239288	45.140862
453.212769	66.623116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215039
PEPMASS=652.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ 224-015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C30H35Cl2N3O9/c1-5-42-24(37)14-22(23(36)16-43-29(40)25-20(31)12-9-13-21(25)32)34-27(38)18(4)33-28(39)26(17(2)3)35-30(41)44-15-19-10-7-6-8-11-19/h6-13,17-18,22,26H,5,14-16H2,1-4H3,(H,33,39)(H,34,38)(H,35,41)
INCHIAUX=VMKPCENEHPIWJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215039
SCANS=3556
44.057686	127.372467
55.059647	39.208679
65.043526	104.174706
72.084816	559.8302
85.033386	81.656982
91.056473	25286.943359
91.068344	195.72728
91.333473	38.025078
91.339478	17.461582
91.744583	41.236019
97.064667	100.794449
112.040443	1990.081421
113.024696	164.312393
123.042068	175.92955
130.053024	139.427521
134.096619	2711.786865
138.05629	58.852474
139.075104	57.712643
158.081223	3560.443604
158.091431	244.626785
159.07991	68.687843
162.089813	159.347931
162.127686	1790.187378
162.146194	29.540691
172.955688	5322.930176
172.965698	37.566788
173.979309	65.640396
174.229797	35.050259
174.952591	3056.910645
181.084625	36.912357
183.076965	45.381111
189.982315	716.59021
191.97905	348.820435
212.110321	33.109802
233.165298	108.635529
234.112198	300.597046
235.095154	75.079933
243.998184	72.848274
248.130585	59.81358
259.987762	526.101746
261.158722	78.025345
261.976654	181.679825
261.986023	242.084198
290.016541	57.981304
293.138245	70.17881
301.997498	249.801437
303.994781	73.690964
305.151947	209.576736
330.031128	127.450577
332.026947	42.697178
348.022156	52.338058
348.040283	1859.677246
350.03717	707.420349
354.168854	47.842861
373.036621	38.719543
438.089478	63.695621
440.087128	68.913597
462.226837	31.614338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215040
PEPMASS=378.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=134067-56-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)c3ccccc3)CCC12
INCHI=InChI=1S/C25H31NO2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(27)26-21)18(24)9-10-20(24)23(28)16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,27)
INCHIAUX=ZYTQEOWFSVTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215040
SCANS=3557
43.062927	82.545166
51.030628	125.715919
55.024113	376.647675
56.055649	96.33638
68.055969	17.381229
69.037773	1698.289551
70.068947	71.647964
77.041985	4492.341309
79.058212	166.597961
81.073723	133.328552
91.056343	447.658783
93.072906	334.451538
95.050285	291.741272
95.088036	178.02327
96.045662	146.411896
98.061073	228.883438
105.017181	102.657654
105.034874	15193.588867
105.044342	284.167908
105.050095	44.732868
105.071037	95.785484
107.086708	146.502899
109.051254	41.970043
110.060715	91.453369
117.070839	98.609314
119.085381	107.597206
122.055611	41.771145
122.061218	250.618271
124.076912	58.691444
128.06308	84.245209
131.085968	123.927475
133.066071	271.547577
135.117584	97.753151
143.087219	86.240471
146.098068	42.609344
147.080978	166.134888
157.103622	150.332169
159.116226	87.262863
161.130356	75.214684
171.116196	57.257957
175.148468	66.407585
310.202362	73.602562
310.215881	3568.176025
310.231018	44.713696
360.232025	122.710693
378.225739	87.646019
378.243408	9461.056641
378.285889	46.028942
378.314819	54.931488
380.780334	16.042347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215041
PEPMASS=598.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cronidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C30H32ClN3O8/c1-18-25(28(35)39-3)27(20-5-4-6-23(15-20)34(37)38)26(19(2)32-18)29(36)40-16-24-17-41-30(42-24)11-13-33(14-12-30)22-9-7-21(31)8-10-22/h4-10,15,24,27,32H,11-14,16-17H2,1-3H3
INCHIAUX=CNIJVNPIIHWRRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215041
SCANS=3558
43.026775	26.759838
48.705532	28.448549
53.047459	75.205757
57.039474	448.943146
59.065224	26.908381
67.022713	704.574707
77.041504	27.345526
78.041733	43.772045
84.047836	80.615913
105.058884	129.797943
109.066154	29.975502
123.043266	62.284927
123.081543	48.615227
134.060516	64.566071
138.011154	48.47522
139.956268	27.21431
140.008194	42.834293
140.026505	7176.912109
140.040543	94.173477
140.069489	42.222374
141.054535	39.265106
142.023178	1536.616943
150.030502	37.170658
151.07457	37.891399
154.041809	226.232071
156.038895	104.39357
157.089462	36.454754
158.097961	26.185156
161.131851	35.581356
165.077255	60.068813
166.042114	369.970184
166.086304	93.186119
168.058853	44.860947
168.080307	190.79776
171.103378	90.354431
176.033463	111.286804
178.048584	87.77282
179.053711	45.167267
179.106476	32.334694
181.090012	46.115311
183.103745	222.929703
192.059402	78.181908
192.067612	30.297474
196.074554	48.199429
197.082642	49.008389
200.033768	68.295624
207.06749	27.996346
208.077789	44.938686
209.060196	28.758226
209.083099	330.302704
210.067139	637.734619
210.076233	1340.091431
210.090897	411.079559
217.059937	30.095415
226.086838	538.274963
239.077438	29.189085
239.083084	111.264626
241.05899	51.663944
241.10788	61.166473
242.078629	53.072147
253.073883	128.636978
254.080566	307.10556
255.075409	186.748199
255.088348	388.182678
256.100037	27.260454
257.091827	49.039402
266.103149	230.516876
267.083557	61.845554
267.089569	238.382538
267.107513	60.443371
268.089111	37.152008
268.096893	187.239944
269.091217	66.697792
269.105316	958.734192
270.100281	70.868942
283.063629	44.534245
283.070801	698.550598
283.082367	42.528713
284.104126	123.020157
285.091187	43.235538
285.743774	30.252316
287.103516	55.106731
298.087769	27.125029
298.095184	389.609406
301.082123	5003.688477
302.074707	55.327488
311.112946	48.117775
314.896942	45.594063
315.079102	45.295227
315.097626	28296.933594
315.109436	36.310829
315.119202	165.157867
315.311066	32.021816
316.115082	62.536472
316.121826	56.915184
317.108521	129.455093
331.090057	57.03186
340.104828	55.570713
357.108398	2857.694824
357.129913	64.350533
358.13385	25.522081
388.963196	31.650652
389.03775	30.503679
389.058716	31.392887
389.070496	26.910082
389.109283	62.200756
389.112671	98.065269
389.134674	63359.140625
389.158142	1517.862305
389.720734	69.296677
389.856628	29.543869
390.120605	99.286125
390.460541	35.821205
391.073303	50.017033
459.176849	26.709866
577.400269	30.231609
598.197083	317.295502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215042
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215042
SCANS=3559
43.037895	515.346008
44.987659	128.390381
54.040432	2167.297607
54.048458	43.150917
69.049454	221.167618
70.998825	1140.528687
71.06456	8415.044922
71.074425	97.269272
85.053741	361.232971
86.008614	600.8479
88.024109	203.907181
101.951057	160.002182
102.013519	524.878418
103.032829	185.211136
111.002846	141.115753
113.017723	14001.904297
113.029266	227.259628
114.026413	295.545593
115.015129	48.500298
133.007019	208.61377
138.012604	5684.203613
138.024521	79.614189
138.039017	30.141071
139.019608	150.163223
140.008728	48.374958
147.005417	1500.86084
155.038742	14958.158203
155.059555	71.915123
157.035355	189.783218
157.053299	111.477821
171.999146	903.054626
179.963913	25.517952
181.958374	23.829428
188.922409	53.325607
189.026535	21142.017578
189.04213	102.708031
191.022125	743.574219
191.040131	32.84761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215043
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215043
SCANS=3560
211.008713	190.893036
239.039505	491.814423
281.062592	453.110565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215044
PEPMASS=426.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215044
SCANS=3561
51.031025	75.432076
55.060898	1879.379883
77.043716	107.338303
78.037239	1694.724854
79.058182	157.073227
83.088081	153.875748
106.031555	66.171715
106.057381	46.075985
106.066269	25559.142578
106.08007	295.553131
106.801498	35.181709
107.036095	42.85664
107.130836	26.782434
124.076225	576.145081
131.059982	192.107697
131.073318	45.818207
132.068878	553.21283
145.076096	77.157234
151.018417	77.956909
153.033905	480.926575
155.031906	43.152321
165.033386	94.492622
167.036316	121.559074
168.044235	97.038124
173.987122	564.724976
175.98317	155.988297
179.036194	355.397095
186.994232	45.117542
188.002457	1261.333618
188.015579	38.265625
189.997818	331.25119
200.001678	92.162613
202.006241	123.24044
203.014145	368.043243
204.000626	138.907608
206.155701	319.754181
213.137985	71.3899
214.143936	74.483681
215.016464	76.109779
217.029175	138.95488
232.157883	60.729767
249.116074	199.047867
251.110794	56.679676
285.091187	2832.028564
286.090515	159.20755
286.968872	27.554155
287.089966	917.127563
303.103119	2646.714844
303.120392	41.255608
304.091888	81.809929
305.09848	832.631104
408.157532	686.346924
410.156219	329.56488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215046
PEPMASS=367.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1120125 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(-c3nnc(N)cc3)c2)C(c2cc3ccccc3cc2)C1
INCHI=InChI=1S/C24H22N4/c1-28-14-20-13-19(23-10-11-24(25)27-26-23)8-9-21(20)22(15-28)18-7-6-16-4-2-3-5-17(16)12-18/h2-13,22H,14-15H2,1H3,(H2,25,27)
INCHIAUX=VCIBGDSRPUOBOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215046
SCANS=3563
129.069504	103.102135
141.070724	55.939514
225.113571	392.320892
229.10228	143.055023
241.10318	121.967773
309.126984	143.849518
322.133484	188.041641
324.149628	1170.539795
324.176147	62.366879
336.149506	834.924622
367.190033	304.798828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215047
PEPMASS=419.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197077-52-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C17H12Cl2N6O3/c1-28-7-11-23-24-15(8-3-2-4-20-6-8)25(11)14-12(19)9(18)5-10-13(14)22-17(27)16(26)21-10/h2-6H,7H2,1H3,(H,21,26)(H,22,27)
INCHIAUX=YDYJCQIIFXPRMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215047
SCANS=3564
45.042145	666.859436
77.041458	104.247337
78.036446	305.675964
104.055786	224.972275
105.045982	625.11853
117.058113	177.776871
119.061562	123.471558
129.043274	119.986053
131.060989	96.0
184.97081	117.083672
199.975372	305.942017
226.989471	143.73175
227.971481	223.762924
254.982498	544.004944
261.077179	928.725037
268.049835	385.694672
288.007599	155.549362
289.06955	168.684036
295.036011	363.71521
296.046356	1482.999634
297.03363	131.667892
297.057953	58.591194
298.043701	323.32074
302.013	718.308594
304.005554	986.93396
305.990387	93.098717
306.995789	185.443665
313.00238	169.929169
313.991974	133.535416
314.994934	135.140549
324.052307	624.39679
326.036896	145.984955
330.007812	155.224228
331.015472	2698.290283
332.005157	174.104599
333.011719	728.329102
353.056946	393.45462
358.002686	1350.621704
360.018921	144.113892
369.003479	167.134674
387.015106	1220.467163
401.031708	325.170746
403.028198	137.37175
419.025085	224.328812
419.042419	8726.958984
421.038116	3274.208984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215048
PEPMASS=395.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1218942-37-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc(-c2c3c(=O)n(-c4ccccc4Cl)[nH]c3cc(=O)n2C)c1
INCHI=InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3
INCHIAUX=RGYQPQARIQKJKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215048
SCANS=3565
146.08255	118.50856
345.13443	158.039734
395.12677	1569.869385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215049
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacaterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1
INCHI=InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)
INCHIAUX=QZZUEBNBZAPZLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215049
SCANS=3566
67.059029	166.082199
83.474503	58.601395
91.056519	1361.342773
103.055878	237.046677
105.071281	927.94812
115.055389	1493.582153
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116.070724	40.842449
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117.034767	35.688076
117.054466	14.140101
117.059258	80.097061
117.070839	29261.990234
117.084152	174.85376
117.777107	16.730236
117.875984	19.187479
118.027901	17.482031
118.064598	26.577133
119.087357	415.881042
119.099808	53.235443
119.254997	27.27108
127.054695	108.148178
128.06369	423.832764
129.071228	2561.474121
129.084579	139.637741
130.066269	606.241089
131.086212	832.869934
132.044708	109.679977
132.080124	92.105141
133.076019	68.982925
133.100922	116.794014
140.050629	103.625946
142.066238	367.393585
142.071533	98.031944
143.086349	834.15033
143.094513	92.941917
144.04306	52.834831
144.078979	117.191505
144.093307	2609.670166
144.106567	36.913212
145.064911	134.276932
145.101501	22907.076172
145.110779	53.47337
145.117691	138.788452
145.686722	10.626376
145.787048	17.377962
146.114044	91.730003
146.163712	13.740981
158.060532	1012.339111
158.108734	205.893692
159.104324	725.371155
159.116028	41.313782
160.038574	368.414642
160.075714	192.84639
162.055283	93.927307
167.059952	284.226776
168.042755	212.868927
170.060562	395.59082
170.984726	12.107346
172.113556	150.51181
173.132401	18631.861328
173.151276	89.431641
173.36705	27.806417
174.055939	95.800659
175.065094	120.110062
176.070068	727.062317
185.072067	375.618591
186.054321	782.481201
187.137665	109.300125
188.070618	4836.737793
188.143127	1564.455811
200.143738	210.093491
203.081375	5485.90918
203.09375	29.335024
204.065491	58.593548
232.166687	42.636906
329.133087	40.76825
346.164246	59.738987
375.207153	5114.362305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215050
PEPMASS=315.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methopromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=BRABPYPSZVCCLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215050
SCANS=3567
42.043392	330.146027
43.026638	35.44598
44.058315	174.626068
56.055542	234.53714
58.071026	21761.384766
58.080475	145.71463
58.41	22.738297
58.62748	16.733938
58.657429	10.795653
59.064964	53.530132
59.279774	12.828241
71.07811	234.658524
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86.091385	63.990242
86.099144	12147.751953
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86.110161	124.30323
87.097145	120.801544
91.056023	30.970001
106.06723	55.009731
109.01342	36.051647
115.054558	73.426331
136.021774	33.676998
136.075958	53.250957
139.02063	101.682938
139.053482	26.317438
147.027756	21.050631
166.06546	37.748138
167.071167	243.76709
186.035614	323.709503
186.042496	42.424358
195.064331	72.39743
198.086456	18.748888
209.083008	134.730621
210.092499	907.602661
211.052567	41.116249
214.026215	54.397324
214.032135	135.141708
222.091385	58.107967
227.039581	236.537888
229.04744	24.784515
229.056137	1245.546265
236.106018	56.477219
237.114517	446.969482
239.073502	176.872086
242.062424	1429.552734
242.076141	68.217041
255.071091	71.239006
270.093384	464.380371
315.152466	340.995422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215051
PEPMASS=581.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)
INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215051
SCANS=3568
44.059887	58.5965
51.012482	38.405212
55.023605	24.864719
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81.047714	60.154625
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89.022041	34.400116
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120.082764	21.779572
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309.033875	22.1709
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380.071594	636.241455
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470.123138	27.657413
471.119934	30.898022
487.119965	59.915298
581.158386	93.075455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215052
PEPMASS=603.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
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INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215052
SCANS=3569
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753.201477	11.0
1044.891235	11.0
1120.753052	11.0
1182.795288	11.0
1277.309204	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215053
PEPMASS=390.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL102825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1
INCHI=InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26)
INCHIAUX=AIJJGHXRGHAKEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215053
SCANS=3570
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89.041138	249.891418
94.043205	285.883087
104.050842	1050.314331
104.065498	39.234276
107.049965	56.382858
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116.050171	2341.12793
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302.112335	28.051365
313.11087	67.755791
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330.113525	110.886436
344.128784	1045.280151
390.133728	5943.219727
392.145844	83.278015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215054
PEPMASS=433.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEQ506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=POERAARDVFVDLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215054
SCANS=3571
55.060345	42.594288
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237.134293	54.069962
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240.149323	6749.912109
240.166794	90.555618
240.177048	47.202446
240.186783	62.05817
241.144272	280.352051
254.165009	4851.186523
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280.179596	938.263672
281.177094	289.428345
282.173492	19.527761
307.191711	185.312576
324.205078	66.33242
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413.244293	61.594475
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415.136322	17.732489
415.162537	49.688267
415.217957	17.366926
415.260437	28744.175781
415.285767	230.004974
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416.621613	16.149794
416.910736	19.793484
417.484985	36.604744
417.605499	23.348568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215055
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215055
SCANS=3572
38.637371	37.685299
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51.030571	72.074478
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55.060242	1045.402588
68.02861	433.234863
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119.048615	55.661968
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145.051193	9661.688477
162.076477	80.397125
174.07695	37.611065
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188.092834	294.244263
228.113968	248.459396
244.156036	70.63591
330.132843	39.031754
372.158905	926.194092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215056
PEPMASS=309.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85273-95-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
INCHIAUX=HYOLQGVNMQNERE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215056
SCANS=3573
70.069504	151.625565
72.084671	706.026062
177.069107	111.060112
204.085144	204.414444
230.096588	360.875061
249.060135	181.124023
264.083038	818.449097
264.093201	125.201965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215057
PEPMASS=429.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
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INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215057
SCANS=3574
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141.090073	23.941957
254.042252	710.080322
254.0495	49.947319
254.058716	26.860449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215058
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215058
SCANS=3575
64.24337	16.034424
80.952393	27.108047
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120.044579	73.9282
121.052216	928.983276
136.077118	213.977768
149.046722	1205.21936
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232.060394	16286.443359
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233.083832	10.515335
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234.070389	22.021046
235.045303	39.778564
250.064087	16.102634
250.071564	210.322968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215059
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215059
SCANS=3576
43.026951	139.526947
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111.001259	80.366875
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125.016975	177.405045
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166.006348	39.990582
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184.074844	42.239994
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213.07251	104.091125
217.091095	70.907608
227.047791	162.27092
227.057648	59.642117
228.040527	57.453808
229.075562	169.529022
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252.057434	1208.629028
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279.068878	1563.734985
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309.07251	49.548042
321.085693	113.13958
349.07428	352.318573
366.100983	218.309341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215060
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2391315 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
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INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215060
SCANS=3577
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172.955658	8237.080078
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218.128021	229.615814
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336.019775	333.002533
338.01593	50.210781
373.043182	78.229965
381.040192	45.303211
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392.073944	91.143913
418.07135	80.389641
436.082367	53.390049
448.065735	26.160309
464.079498	53.470016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215061
PEPMASS=542.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2391315 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)
INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215061
SCANS=3578
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174.951706	25.268826
208.094147	499.174744
301.005188	37.349552
303.00058	30.13014
314.005798	67.247032
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329.022766	888.372559
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331.020203	661.59845
359.002197	34.53561
359.008972	68.648956
361.002502	94.397263
375.02655	101.904343
377.021027	37.035671
401.001495	34.116703
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403.001343	39.645897
403.009247	72.560783
443.053741	181.631699
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525.120422	31.379034
542.102905	20.469496
542.123413	637.095459
544.114319	87.648865
544.122253	540.866821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215062
PEPMASS=573.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O
INCHI=InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)
INCHIAUX=ZRYMMWAJAFUANM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215062
SCANS=3579
55.060726	90.450294
69.073845	108.553696
79.056938	174.741928
81.072655	408.578064
89.063179	31.193972
124.055443	109.699486
152.049286	913.168579
233.076508	91.027359
264.08609	67.68959
318.115417	76.489128
344.143311	181.138809
456.11731	469.908417
466.13736	62.220825
467.143311	522.60675
470.124207	199.191757
474.126221	58.087109
482.131165	626.114319
482.151978	65.982742
487.159241	167.190262
494.130646	27.936888
495.177216	216.106644
496.148163	3315.483398
497.189941	65.864456
500.141571	164.23201
501.150452	129.20047
510.202454	370.922058
511.14856	23.551809
511.169708	22.422506
512.164246	376.480286
513.173706	987.704407
538.155396	77.57045
538.19397	33739.828125
538.220154	302.187012
539.777954	19.75635
539.997925	15.722149
555.219849	7411.291504
555.251038	177.136093
556.205383	7884.791504
557.093994	29.138552
557.225769	277.099579
557.28302	92.555901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215063
PEPMASS=422.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cathepsin Inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
INCHI=InChI=1S/C19H21F6N3O/c1-2-7-18(21,22)10-14(16(29)28-17(11-26)8-9-17)27-15(19(23,24)25)12-3-5-13(20)6-4-12/h3-6,14-15,27H,2,7-10H2,1H3,(H,28,29)
INCHIAUX=SPJXTKFUGDUWFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215063
SCANS=3580
39.033367	153.382034
41.047615	190.366409
43.063236	229.273636
48.03207	228.257141
56.056053	668.68042
59.034752	162.375549
69.074333	166.524307
71.053299	729.163208
74.04184	209.093674
77.042183	581.146057
79.057869	2943.691895
79.064842	176.31958
81.073792	196.712524
82.054726	147.508698
82.068054	162.3508
83.063118	447.715454
84.047272	768.978821
85.046951	169.718109
93.04702	211.615311
93.071686	199.251556
94.068535	195.126663
96.082993	126.866859
97.044861	194.446243
99.062202	3329.996582
101.020515	167.883362
107.030937	159.834747
107.050484	740.320496
109.047905	158.774078
109.063866	261.853912
111.054703	238.258026
111.062279	94.554642
116.088036	1238.841553
119.06044	236.629745
120.033401	93.734612
126.946571	122.17997
126.995277	82.874222
127.020981	45.038582
127.036736	170049.484375
127.04985	6087.826172
127.056168	1781.386719
127.362915	368.404999
127.37001	446.192902
132.068817	127.007362
134.060226	143.391174
135.04924	115.847298
135.055359	239.767578
136.037674	118.320473
136.093567	569.724487
137.058624	444.773346
138.066391	146.443588
138.072739	62.031223
140.049789	85.336082
147.06929	67.781441
152.037888	107.960526
153.052399	81.968781
157.025879	894.839417
158.031021	347.863068
161.108353	550.162598
162.092163	204.539032
170.051575	127.093666
174.051376	169.068924
176.92131	55.898083
176.968338	54.562
176.994431	58.179974
177.018158	149.428864
177.032593	261295.28125
177.04866	8346.826172
177.234848	45.312222
177.418747	630.601501
177.42691	691.758484
177.774231	53.320347
177.881241	43.007362
177.900375	54.202946
177.93631	50.710751
177.9823	53.265388
178.028976	196.111679
178.054443	41.04071
178.220016	51.312222
178.391937	40.679527
181.11348	331.546722
182.098541	639.05957
185.04303	193.529892
189.104691	171.016495
200.069214	325.013153
201.120819	399.178192
203.046936	143.36731
204.043823	535.332581
206.05928	207.577606
209.108093	1135.938477
218.054657	345.247986
220.074905	189.164368
224.048157	91.898087
245.135406	175.607101
259.084198	129.829163
270.111053	101.523415
272.105682	345.692322
273.113647	83.663918
287.079407	138.797943
290.117035	745.838196
291.118988	133.132248
292.112061	14778.680664
292.126587	120.625153
312.118805	17822.421875
314.091187	1247.034546
315.093719	117.780556
382.154144	349.529449
402.159729	857.358154
403.164581	142.267166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215065
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215065
SCANS=3582
43.026585	193.755463
44.976719	101.366814
54.032536	1205.135132
68.024673	70.714287
69.044296	453.018768
70.994293	1347.083496
71.059921	6781.936523
71.069916	63.104912
85.050659	314.877991
86.005371	629.217224
86.015251	66.969048
88.022545	203.912292
101.949852	314.891235
102.012474	592.345459
103.031616	75.021591
111.000671	112.444084
113.016731	11736.587891
113.031776	69.930702
114.016998	263.154907
115.011925	139.336273
115.032333	208.785034
133.005646	199.880981
138.011765	4981.288086
138.033371	75.855988
147.00351	1241.048218
155.028244	62.505592
155.038422	12713.869141
155.049103	159.26535
155.098282	18.497328
155.851013	15.261219
157.035004	390.505432
157.053055	90.132233
171.999634	658.962769
179.962234	105.618568
189.025986	13954.098633
189.034103	93.312325
190.024857	1053.149414
242.054291	148.560837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215066
PEPMASS=426.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215066
SCANS=3583
39.020634	111.0
41.036598	219.0
42.945408	113.0
53.03595	94.0
55.053185	1227.0
55.057804	111.0
74.065109	103.0
78.033264	2163.0
80.047676	83.0
82.064072	81.0
82.108185	120.0
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102.803139	25.0
103.842445	61.0
104.956154	96.0
106.064728	24680.0
106.071304	77.0
106.137283	14.0
106.184212	44.0
106.472488	28.0
106.530838	12.0
106.564888	58.0
106.597313	14.0
106.60218	31.0
106.699501	55.0
106.759537	25.0
106.798485	14.0
107.025841	14.0
107.046967	34.0
107.061592	100.0
107.232292	40.0
107.305496	32.0
107.318512	44.0
107.47477	11.0
107.502449	35.0
107.93605	22.0
108.164612	42.0
115.041237	82.0
123.043297	168.0
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124.086708	128.0
132.06488	192.0
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153.0354	732.0
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168.04422	379.0
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180.051117	93.0
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206.152893	82.0
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215.154282	103.0
217.027817	621.0
218.115524	29.0
219.028061	109.0
232.15918	69.0
239.09024	89.0
247.09996	90.0
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268.067902	57.0
283.076416	102.0
285.080322	117.0
285.092163	3295.0
285.114807	87.0
286.10199	240.974609
286.229736	56.0
287.088745	1360.0
294.612518	82.0
303.092896	246.0
303.102753	2113.754639
304.082306	33.0
304.090515	72.0
305.100586	698.876099
305.132172	43.0
318.193756	102.0
336.201019	53.0
339.121704	53.0
379.208832	67.0
408.160492	303.0
410.162811	280.0
411.645447	43.0
425.21875	71.0
435.432587	12.0
506.707001	17.0
1140.797974	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215067
PEPMASS=368.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Blonanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(c2nc3c(CCCCCC3)c(-c3ccc(F)cc3)c2)CC1
INCHI=InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
INCHIAUX=XVGOZDAJGBALKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215067
SCANS=3584
44.047916	92.43351
72.080551	125.944382
98.078468	18.079124
98.096344	121.492271
109.043556	17.924913
227.098053	36.828564
241.11261	13.747462
295.164398	27.189915
297.175995	3453.025635
298.184692	70.522667
298.194885	57.089661
323.189392	78.687981
323.196503	95.798141
324.19931	101.954979
339.21579	20.755795
368.250275	299.109131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215068
PEPMASS=414.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)Cc1cc(COC(c2cnccc2)c2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C25H23N3O3/c26-25(29)28(30)16-18-5-3-6-19(13-18)17-31-24(23-9-4-12-27-15-23)22-11-10-20-7-1-2-8-21(20)14-22/h1-15,24,30H,16-17H2,(H2,26,29)
INCHIAUX=LNTKCGMOHLNVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215068
SCANS=3585
36.586452	12.185919
65.0382	137.167847
77.038086	3633.808105
79.041901	37.754955
79.053688	6750.666992
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91.053398	454.10968
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105.14679	35.971828
105.214348	21.283287
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105.862389	11.359252
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108.045662	183.345078
118.065407	286.28714
120.080772	286.255005
136.075256	114.771149
141.069077	85.847878
153.07103	78.952286
156.090836	29.347303
165.067245	69.54718
167.072433	49.43185
178.076355	80.642265
180.081711	349.533966
191.087997	197.920731
193.104202	75.651016
202.077667	98.672493
203.084976	241.351227
204.930695	21.451624
215.084366	402.588135
215.095032	65.750984
216.093201	1367.833374
217.08844	913.073181
218.096405	7270.953125
219.087097	22.315596
220.103729	20.71525
220.111938	2936.650635
220.132706	31.613361
229.102585	256.468384
231.115341	540.00708
232.114136	52.039879
234.090836	1272.538696
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308.142944	2462.445557
310.155579	15.975333
320.13501	80.583359
338.150299	497.566132
338.15451	282.178192
339.161865	2836.693115
339.182617	54.716618
340.17392	90.828743
353.155609	35.849079
353.16629	89.427925
354.168915	121.059875
371.174713	3113.120117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215069
PEPMASS=423.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-100635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1
INCHI=InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=SBPRIAGPYFYCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215069
SCANS=3586
26.074146	103.0
32.772415	94.0
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83.0373	102.0
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83.095604	197.023804
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104.047409	99.0
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106.229538	58.0
107.048592	118.0
107.059097	258.420349
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119.044319	79.0
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120.408836	146.0
120.422623	84.0
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121.062897	258.0
121.075974	67601.0
121.089378	591.0
121.170067	62.0
121.176979	60.0
122.071068	283.0
122.449326	58.0
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134.060211	232.0
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138.215424	103.0
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150.091415	219.0
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162.090912	236.0
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184.605087	81.0
187.122574	159.0
187.772537	77.0
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192.118973	99.0
193.147873	78.0
217.12851	72.0
219.148972	706.354797
219.154968	288.645233
219.17453	142.0
220.147537	74.0
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223.988235	82.0
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229.241669	132.0
230.608673	111.0
231.149185	50260.0
231.16835	354.0
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311.185364	150.0
313.201843	2443.891357
313.215271	76.0
321.178833	80.0
392.446198	129.0
403.023621	101.0
423.273987	850.277771
424.289764	63.0
1195.713989	105.0
1226.714111	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215070
PEPMASS=452.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
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INCHIAUX=WOBPETXURNZKDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215070
SCANS=3587
70.064529	86.250557
78.032478	211.86525
92.049957	46.505203
109.044785	1222.921631
114.092224	27.385977
119.06057	372.112518
121.07666	881.558289
123.060364	179.469818
132.066498	58.629559
134.052353	61.318596
135.057068	117.577164
135.090546	40.929478
147.055008	2108.246094
147.092499	161.62767
149.075653	254.545105
161.072128	148.863205
165.065582	1457.203003
191.08049	71.426491
193.094604	46.968498
203.066666	187.074478
288.153534	477.152069
314.171021	35.479218
434.203522	159.825043
452.210876	671.34314
453.22049	65.482651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215071
PEPMASS=372.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=200484-11-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1
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INCHIAUX=BOIPLTNGIAPDBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215071
SCANS=3588
55.053268	1524.899048
68.023712	452.597107
68.048805	294.462952
78.033485	1391.059814
78.041473	89.440216
83.084961	135.318054
93.044243	439.652466
95.060204	25159.066406
95.070427	143.417618
95.777	28.64752
96.072655	77.545204
96.167679	15.516567
96.211563	14.138645
96.542763	30.039198
105.043564	30.582479
110.999878	160.411285
113.014153	151.34613
120.040726	60.97831
120.055565	32059.699219
120.069679	294.603455
121.138451	43.788998
121.409554	12.423837
135.063232	86.7696
141.009644	177.529465
145.050919	8499.419922
145.782684	27.388596
146.058243	171.00087
162.075195	153.466888
188.092697	321.069183
228.114868	182.796722
330.134979	94.756073
372.158875	331.935974
374.147156	16.418533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215072
PEPMASS=573.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3c4c(CC(C(C)(C)O)CC4)[nH]c3c(C(N)=O)cc2F)cccc1-n1c(=O)c2c(c(F)ccc2)n(C)c1=O
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INCHIAUX=ZRYMMWAJAFUANM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215072
SCANS=3589
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343.931152	11.0
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364.097717	89.0
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467.14328	150.820221
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473.141022	86.0
482.123657	65.0
487.161285	45.0
495.137543	107.85714
495.173859	87.0
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497.147003	238.0
498.06485	20.0
500.142029	116.0
510.198242	317.0
510.230804	106.0
511.157135	108.0
511.615295	95.0
512.173218	150.0
513.169556	316.743988
514.158447	60.0
522.141479	44.0
524.171143	73.0
536.17334	74.0
537.588928	81.0
538.190979	5018.868652
538.210999	266.250824
538.243774	198.0
538.346619	38.0
541.079468	30.0
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543.350586	36.0
543.379822	54.0
553.202454	59.0
554.78833	49.0
555.217285	1223.581177
555.250793	103.0
556.203369	1847.239624
559.964478	13.0
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571.315796	98.0
575.38855	57.0
892.546387	132.0
903.119507	63.0
904.441406	60.0
908.54541	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215073
PEPMASS=598.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cronidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC2COC3(CCN(c4ccc(Cl)cc4)CC3)O2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=CNIJVNPIIHWRRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215073
SCANS=3590
43.015659	286.737305
59.04826	89.530388
67.017136	1377.431519
69.033302	58.555099
81.07029	510.266998
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121.101311	254.771011
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140.02597	14360.642578
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142.022736	2293.412354
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153.091751	72.320465
154.042252	865.303528
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197.083603	137.931976
198.091949	163.43782
200.035324	128.133865
209.083527	620.372192
210.07695	2195.693848
210.090958	780.262939
211.106613	113.816528
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225.074463	144.146393
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235.092941	62.146214
239.081375	148.363037
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257.088684	183.493439
266.099762	572.360474
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269.103333	1721.711914
271.103119	47.638153
276.304779	35.765854
283.071014	886.678833
298.095642	680.906494
301.080811	4809.975586
315.08609	96.658867
315.097412	24409.216797
315.117188	246.237274
331.094788	139.614105
357.107483	2595.426758
388.885559	39.22163
388.983887	65.230621
389.108032	83.327003
389.134033	51010.597656
389.156921	703.561279
389.716064	23.751192
390.367462	35.90411
390.506287	30.878574
598.196594	95.345001
599.355591	25.433952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215074
PEPMASS=450.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14203135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O)c2ncn1
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INCHIAUX=WDXGFWJKUKJXAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215074
SCANS=3591
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250.165604	979.639404
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293.1716	785.080566
294.156647	499.824036
390.225952	231.027206
433.229553	247.231293
450.257843	309.9664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215075
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197077-52-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(-c2cnccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
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INCHIAUX=YDYJCQIIFXPRMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215075
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129.043381	80.130898
164.000443	104.624466
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387.015869	1166.637207
389.013031	574.821167
419.038147	571.175415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215076
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indacaterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC)cc2CC(NCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)Cc2c1
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INCHIAUX=QZZUEBNBZAPZLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215076
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354.236694	11.0
374.853943	146.0
375.207581	1769.881958
376.229675	85.0
377.253967	11.0
623.152832	77.0
796.327454	11.0
806.338806	11.0
989.905029	11.0
1002.335022	11.0
1105.21167	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215078
PEPMASS=405.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bentiromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
INCHI=InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)
INCHIAUX=SPPTWHFVYKCNNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215078
SCANS=3595
20.605696	52.139725
77.03817	2379.305664
77.049004	70.376198
92.049171	69.831604
95.049118	238.851807
105.020531	27.358219
105.033279	12201.483398
105.040993	117.472755
105.044678	47.178509
106.271629	27.768677
120.043892	134.363571
240.101273	461.761505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215079
PEPMASS=315.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methopromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C18H22N2OS/c1-19(2)11-6-12-20-15-7-4-5-8-17(15)22-18-10-9-14(21-3)13-16(18)20/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=BRABPYPSZVCCLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215079
SCANS=3596
34.026264	14.444662
42.031475	368.643707
44.047073	101.448181
56.047909	209.574936
58.064011	17470.970703
58.071327	89.339523
58.07365	37.961369
58.608276	17.821606
58.701878	10.788768
59.060993	101.987511
71.07235	304.791504
86.086304	27.156796
86.09626	9036.621094
86.10762	146.76326
86.869347	10.825994
95.084801	28.924709
96.001854	48.70612
106.065224	55.036659
115.054497	46.794392
130.064148	50.319214
135.024246	11.468942
139.053131	26.241684
166.064392	53.904785
167.073273	266.087799
180.08197	35.504017
186.03627	302.316895
194.094238	12.864564
195.067139	63.287514
196.071747	86.044678
197.083328	43.63414
198.038101	46.676777
199.045685	186.016342
209.082397	49.697392
210.091217	756.167175
211.045151	19.758129
212.052521	62.102085
214.032776	275.478668
214.040268	32.260738
226.067139	40.553062
227.04039	318.356262
229.055832	1291.715332
236.110672	63.130501
237.113098	175.43573
239.075562	48.640949
242.062912	1372.693848
242.089676	30.50473
243.058136	62.629524
270.094635	570.408081
270.112579	15.038433
315.152435	255.763519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215080
PEPMASS=581.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)
INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215080
SCANS=3597
42.032097	43.80267
44.048286	49.65469
59.02813	43.417664
65.037964	107.23008
69.043228	44.415798
70.027351	26.620674
87.023834	19.80109
91.053993	7911.401855
91.064171	153.693024
92.683937	16.693798
94.040413	85.273232
95.024071	31.278851
95.046997	104.672119
95.059586	67.876625
96.026306	61.312347
97.040039	45.240822
104.031395	29.344166
107.031418	29.620815
110.040443	34.436443
111.042778	117.060143
112.050499	2260.424072
112.059425	92.509071
112.066414	23.954597
113.057953	35.563717
113.093071	11.855722
114.037338	34.147274
119.031349	32.364632
121.064568	61.243126
122.034187	138.207382
123.055611	66.552979
124.05172	38.371483
132.025131	48.171463
134.096527	34.856117
135.025406	60.865875
135.060181	22.129328
136.051376	201.546234
137.051117	182.34433
137.058365	334.254486
149.059479	68.129433
156.058197	35.904335
160.054611	75.514473
165.010117	42.261681
165.044479	11.730858
166.061005	2830.936035
166.072906	123.152672
167.060928	24.52025
167.073578	18.860649
173.051788	11.645347
174.03064	40.528263
182.039459	56.096146
183.021988	27.133156
200.046738	333.805878
202.065781	19.409859
202.097778	299.768066
212.051498	30.529535
228.0578	385.093994
239.090881	24.407072
246.019135	19.602121
246.056396	49.582153
246.06842	20627.429688
246.087814	177.054642
246.716751	14.000654
246.860535	20.171392
246.928421	13.901003
247.014877	16.695475
247.058884	76.804214
247.114441	17.681427
247.126053	10.075175
247.277908	11.444892
247.296234	25.868109
247.455597	12.420095
248.06926	69.52549
248.568649	10.392348
250.040054	39.164726
258.0336	210.590866
290.091095	95.50708
290.095612	29.860012
291.017334	114.705956
291.023254	293.113373
291.031403	52.182415
334.063934	319.180664
334.077454	31.032627
335.072418	16.584488
336.113647	339.937897
354.121399	13.777319
380.065857	82.269058
380.071533	387.039307
402.067352	234.980515
416.08194	183.200897
424.126587	26.185043
425.107208	26.412237
425.115143	43.034283
428.642426	14.470049
459.118011	79.23629
470.103912	22.175161
470.117798	75.985596
487.119232	32.626408
510.114716	22.00297
581.159302	79.828842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215081
PEPMASS=603.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acelarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)
INCHIAUX=NHTKGYOMICWFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215081
SCANS=3598
32.656506	11.0
40.756706	20.0
55.05431	106.0
68.173393	20.0
73.529457	11.0
80.948135	62.0
157.111618	11.0
170.660385	11.0
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222.036819	84.0
223.088867	77.0
224.054062	92.0
246.073715	123.0
282.920532	11.0
315.091553	47.0
350.663025	11.0
358.084015	85.0
474.758301	11.0
489.156555	39.0
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497.146942	103.0
497.174957	21.0
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684.152222	11.0
737.008911	11.0
858.768555	11.0
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1048.289917	11.0
1125.158691	11.0
1140.18811	11.0
1267.965088	11.0
1290.946655	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215082
PEPMASS=390.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL102825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2c3c(cccn3)C(c3cc4c(cc3)OCO4)C2C(=O)O)cc1
INCHI=InChI=1S/C23H19NO5/c1-27-15-7-4-13(5-8-15)20-21(23(25)26)19(16-3-2-10-24-22(16)20)14-6-9-17-18(11-14)29-12-28-17/h2-11,19-21H,12H2,1H3,(H,25,26)
INCHIAUX=AIJJGHXRGHAKEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215082
SCANS=3599
65.038635	63.217503
77.038757	310.526123
78.033478	156.752197
79.053398	51.844105
89.037369	92.946899
91.053146	37.996307
92.049461	45.683147
93.034447	21.707584
94.041718	271.773651
104.049301	854.882568
104.055672	80.858742
105.033096	120.757011
109.064018	198.441971
116.049217	1757.205933
117.057228	277.945679
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121.028198	894.509827
121.06414	46.465004
122.036331	1856.818848
122.042976	28.541132
122.064461	42.164902
123.03746	50.329594
132.039459	44.939095
132.045364	401.419525
134.060715	227.693039
135.043854	944.951843
147.041519	51.94128
149.02301	846.340637
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152.053192	97.308006
153.070007	541.679932
160.038315	151.268112
165.067703	38.192814
166.063828	109.060646
167.072205	267.250244
168.080719	320.252869
169.064713	43.500191
178.064133	654.977356
180.08078	7288.784668
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184.076248	67.185829
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223.064285	63.842434
223.098816	336.231995
223.107239	71.856506
224.070526	604.828735
225.076508	43.575348
226.091095	23.036833
234.055984	417.08197
235.048935	17.400099
235.056061	84.91848
236.070557	9235.53125
236.090973	69.972481
238.027725	21.185509
238.073761	41.00827
238.085892	7275.158203
238.101929	34.872692
239.05661	298.683167
239.079788	94.977699
250.085861	386.218964
250.129105	49.051281
252.058441	21.96184
252.066742	414.558197
254.080811	691.798767
264.065063	4547.498535
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268.096222	2646.210938
269.095154	11.414823
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282.075836	4859.542969
282.093842	61.571121
286.120178	108.203239
314.118652	35.584675
329.106049	70.737892
330.104462	41.296379
330.113037	140.860184
344.128143	632.702209
372.124207	158.726654
390.13385	4326.158203
391.170105	24.338797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215083
PEPMASS=433.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEQ506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCN(c3ncc(C(C)(C)O)nc3)C(C)C2)nnc1Cc1ccccc1
INCHI=InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3
INCHIAUX=POERAARDVFVDLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215083
SCANS=3600
42.03167	84.102745
56.048374	91.627197
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240.149582	6224.225586
240.166016	101.683296
241.13092	31.791262
250.131104	46.182636
252.147171	69.253525
254.165054	4747.206543
255.160034	80.330208
280.180969	1029.590088
281.176941	286.220703
307.182251	70.155319
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324.206482	65.206963
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346.195282	37.451134
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358.202759	171.408386
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413.243256	208.291931
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415.259949	20716.480469
415.281555	33.664509
415.290619	126.059799
416.279694	31.594202
416.364838	42.924698
417.263733	59.972454
476.276611	29.739408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215084
PEPMASS=309.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85273-95-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C19H20N2S/c1-21(2)12-13-22-19-17(15-8-4-3-5-9-15)14-16-10-6-7-11-18(16)20-19/h3-11,14H,12-13H2,1-2H3
INCHIAUX=HYOLQGVNMQNERE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215084
SCANS=3601
56.048706	40.813766
72.079987	734.549561
177.069672	103.868889
204.078323	453.389496
230.094955	141.337891
249.060104	124.344887
264.0755	156.039017
264.084778	884.776062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215085
PEPMASS=429.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215085
SCANS=3602
24.247454	10.440719
56.669636	10.440719
254.040024	372.372498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215086
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215086
SCANS=3603
93.057396	348.292267
94.041389	127.217743
120.02021	62.197041
120.045433	200.829819
121.052277	1123.279297
136.076782	255.029617
149.04776	2022.524658
149.062866	50.258488
164.071259	131.615128
217.037018	3502.467529
232.06041	22793.826172
232.078262	130.472321
232.092957	25.270933
232.16304	23.247454
232.884842	20.941229
233.155762	15.071057
233.347656	13.820345
235.048828	65.095108
250.070953	246.093781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215087
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215087
SCANS=3604
111.000847	51.187599
115.054161	717.634521
115.060516	65.674492
140.049896	156.180557
142.065781	177.788818
142.073105	40.472561
155.050461	74.322945
166.005981	120.638611
176.062515	75.705566
202.067093	39.440868
203.071823	344.050201
203.077286	163.213669
211.030762	54.90221
213.072144	36.910984
217.089035	113.435432
226.043015	35.507618
227.049728	209.57103
228.040863	96.213234
228.068726	36.176334
229.075836	99.576797
238.041595	560.59259
242.064758	85.636681
252.057678	1138.865356
254.036423	49.703159
254.054108	177.864502
266.035217	38.81039
271.085327	50.60144
279.068542	875.854553
279.087189	29.528248
280.05069	505.730469
282.05188	62.499485
297.076233	64.90081
306.053162	34.803886
306.931824	37.367329
307.063019	12797.618164
307.085999	42.673355
308.048767	354.866852
309.19986	10.760809
321.079681	85.988075
349.075806	260.345032
351.073761	39.899597
366.100433	198.747238
368.094513	48.745987
368.121063	28.974886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215088
PEPMASS=520.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2391315 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1=NOC(C)(C(=O)NC(Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
INCHI=InChI=1S/C25H27Cl2N3O5/c1-24(2,3)19-13-25(4,35-30-19)23(34)29-18(22(32)33)12-14-8-10-15(11-9-14)28-21(31)20-16(26)6-5-7-17(20)27/h5-11,18H,12-13H2,1-4H3,(H,28,31)(H,29,34)(H,32,33)
INCHIAUX=ZZQVVTQOTXKPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215088
SCANS=3605
41.035969	65.720329
57.068642	2916.047852
57.078373	55.539009
94.030785	52.912319
97.06662	17.477936
118.063332	198.369522
123.081017	78.727882
135.091522	334.540955
136.075348	106.282127
140.106934	304.089478
144.960571	157.966553
172.955475	5495.535645
172.967773	89.975937
174.952179	1807.071411
174.970795	29.718582
218.123383	69.655281
246.122223	508.610657
290.016937	127.604294
292.007721	70.773323
294.007141	91.404152
307.040558	454.488983
307.04776	65.336464
308.017548	28.218712
309.036316	326.292389
318.003571	90.253906
318.009552	47.662178
336.015564	135.129745
336.023743	45.972725
338.013397	61.534908
390.078125	89.455818
419.073578	22.006615
438.080933	28.788757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215089
PEPMASS=422.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cathepsin Inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(F)(F)CC(NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
INCHI=InChI=1S/C19H21F6N3O/c1-2-7-18(21,22)10-14(16(29)28-17(11-26)8-9-17)27-15(19(23,24)25)12-3-5-13(20)6-4-12/h3-6,14-15,27H,2,7-10H2,1H3,(H,28,29)
INCHIAUX=SPJXTKFUGDUWFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215089
SCANS=3606
41.036976	92.031952
43.052227	130.984161
47.027714	38.507145
56.047382	388.843475
59.027912	144.421524
65.0382	49.689121
67.053078	70.048439
68.047661	103.313232
70.064156	81.699669
71.048515	382.117523
73.044922	114.29509
77.038368	347.065033
79.054077	1617.075439
81.068939	113.700302
83.059967	312.557709
84.043716	420.545502
93.044418	56.52425
93.070137	83.994896
94.065971	197.491196
95.047729	40.397923
97.047615	49.415192
97.062904	62.176693
99.023262	56.76305
99.060509	2130.201416
99.066696	75.317223
107.029648	44.629848
107.049271	240.617325
109.063362	46.543812
110.041359	44.671837
111.054581	36.907253
112.05558	34.829079
115.05471	50.732903
116.086739	494.283264
120.081604	63.106335
121.075523	44.074234
123.036461	53.264347
126.057175	94.722885
126.973564	68.180695
127.00148	125.092171
127.012749	86.448845
127.021873	64.205795
127.035728	92008.453125
127.042862	37.242069
127.049599	2666.890137
127.05558	1057.28186
127.362236	225.475098
127.369263	231.937317
128.046707	104.29187
131.073853	40.850502
136.056519	73.506714
136.063507	118.687538
136.093277	247.515701
137.05864	336.700104
138.065109	105.112144
139.06694	102.308479
145.073395	35.343285
149.05394	45.889191
157.026566	479.580841
158.031387	51.652241
161.071106	109.971565
161.108368	300.879211
162.092255	116.085571
163.047318	89.26683
164.08728	37.979527
171.091522	55.609451
175.49736	54.899296
176.964798	81.535545
176.970566	33.064137
177.010452	97.387482
177.019989	99.717506
177.032288	130609.789062
177.048569	2226.694336
177.187592	54.408901
177.418716	196.69104
177.426987	138.761856
177.990784	68.15139
178.393631	45.118446
178.47644	42.265984
178.636642	47.618408
179.220932	37.197937
181.112457	178.171967
182.097382	606.114685
183.042099	53.390903
183.100418	89.759026
189.102036	40.285339
200.068649	496.602509
201.068039	34.280891
201.119293	132.82959
203.048523	77.858627
204.04248	164.93988
205.045868	76.910042
206.056656	143.983841
209.109558	477.803558
210.112579	53.921734
218.05098	33.75967
218.059113	117.012192
219.128265	38.129929
220.073868	166.417572
245.135315	159.777054
273.113678	69.34864
290.118378	202.108948
292.111877	5622.875977
292.128265	71.717781
294.082611	38.384827
312.11795	7836.181152
312.131775	121.700005
314.090607	803.19043
382.157715	119.496017
402.159332	381.297577
403.161865	60.143471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215090
PEPMASS=393.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Toreforant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
INCHI=InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)
INCHIAUX=FCRFVPZAXGJLPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215090
SCANS=3607
42.034382	200.847305
44.049984	426.055573
55.054207	886.900269
58.065273	1367.956055
67.054527	584.37384
70.065018	1130.179688
98.095764	201.629547
120.080925	217.479324
126.123985	98.891121
138.129333	175.282822
140.143478	1780.271606
202.133301	86.83194
214.134583	1544.806152
239.130142	279.376343
254.140625	480.544373
391.25946	870.698547
393.275818	9894.073242
394.30481	17.188164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215091
PEPMASS=560.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LANEPITANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
INCHI=InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)
INCHIAUX=CVXJAPZTZWLRBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215091
SCANS=3608
70.064522	544.718384
91.053955	727.716553
93.069862	383.147034
96.080658	649.185669
98.095978	205.859909
121.064133	1633.212524
124.111481	433.996338
364.200989	135.319595
560.356018	344.87085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215092
PEPMASS=449.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLENTIAZEM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H25ClN2O4S/c1-14(26)29-20-21(15-5-8-17(28-4)9-6-15)30-19-13-16(23)7-10-18(19)25(22(20)27)12-11-24(2)3/h5-10,13,20-21H,11-12H2,1-4H3
INCHIAUX=GYKFWCDBQAFCLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215092
SCANS=3609
42.034103	169.511017
43.018276	86.006889
44.05027	117.804008
56.050137	30.515224
57.057652	85.93055
58.065277	1549.227539
70.064613	672.704102
72.08078	5319.40332
72.087433	135.391251
72.094994	22.202028
77.03965	16.181957
91.054909	72.712875
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105.069489	83.775269
108.002579	529.180786
109.063927	691.72583
117.056602	640.702942
119.048492	74.466499
121.064346	5140.700195
121.076958	43.709942
133.065735	192.704575
135.079147	49.912144
136.084976	59.116585
137.059418	4794.530762
142.97139	3748.338623
143.818634	11.447937
144.968552	648.682617
147.080414	56.912323
148.020813	179.571457
149.058746	221.646652
151.01767	313.391235
163.074493	154.588379
168.972382	74.812851
173.031647	11.412985
176.026825	81.06366
177.052292	173.738403
181.98317	130.167038
183.960648	71.711967
183.997894	8268.362305
184.013367	126.630005
185.994965	1548.373169
196.001053	37.38662
209.000412	56.801689
211.99295	26561.558594
212.014465	96.588127
213.4375	32.457733
213.989929	4821.719238
214.00116	116.094627
214.545334	14.800056
225.001495	753.341553
257.048157	284.469757
259.047638	82.13308
344.050323	1743.07605
346.049805	554.806885
346.063873	611.551636
348.062988	198.690002
363.060974	18.206108
364.057739	46.92075
389.107178	165.754395
391.104675	109.718765
404.076691	137.269379
449.129028	317.939209
449.143311	49.897572
451.129333	69.17971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215093
PEPMASS=476.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Monatepil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21
INCHI=InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
INCHIAUX=WFNRNNUZFPVBSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215093
SCANS=3610
58.994183	75.724297
69.03315	59.615116
69.070961	37.045555
71.04998	95.296196
84.079865	91.871704
112.074898	694.242798
126.091957	42.48296
152.062637	86.214058
153.067337	28.288849
165.068268	308.709869
167.085419	391.059601
178.065338	49.24659
178.07756	19043.810547
178.088135	188.40831
178.093292	94.920898
178.09877	37.258656
178.577606	24.31284
179.096725	55.74625
179.128708	22.539209
179.141968	10.146195
180.094467	136.481567
181.112015	38.497707
181.521164	12.11812
209.04277	106.404472
210.051544	34.567936
210.92569	44.621418
211.015503	16.992002
211.043808	88.109657
211.057419	44264.613281
211.068146	29.320265
211.075836	361.961273
211.15657	15.884686
211.48082	10.454117
211.749237	17.648443
211.8022	10.920298
211.993546	16.159143
212.01506	10.746954
212.02742	13.464098
212.07312	59.756466
212.09375	10.934069
212.154572	17.05975
212.238586	21.369816
212.75029	17.725676
213.053177	1234.854736
213.069	51.218559
214.052704	11.744189
249.139908	1144.849976
250.133469	29.845913
476.218781	242.086273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215094
PEPMASS=498.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXAMETHASONE ISONICOTINATE [M+H]+
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907.136963	11.0
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950.171509	11.0
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215095
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429.230133	2967.801025
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215096
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FIDLLEYNNRGVFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215096
SCANS=3613
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215097
PEPMASS=429.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WUVPAYPBMZMHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215097
SCANS=3614
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215098
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215099
PEPMASS=360.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lusaperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCc3c(C2)c2ccccc2o3)c(=O)n2ccccc2n1
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INCHIAUX=ZYXHQIPQIKTEDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215099
SCANS=3616
65.03875	253.794891
78.033508	11270.182617
78.044975	136.881042
96.044434	1228.629639
96.049316	132.54776
119.026718	22.075472
119.059692	26930.277344
119.071526	324.07135
119.225571	14.504126
121.039963	1598.842163
121.076248	46.695835
122.058777	170.88623
144.069336	112.471046
157.066742	248.043533
158.06781	90.02951
158.079666	69.137367
159.090851	1484.888794
187.018417	37.993454
187.046631	74.616333
187.072296	165.252167
187.086334	82848.445312
187.102554	822.044617
187.119156	44.503204
187.492645	56.435455
214.095276	120.513512
216.112991	6921.316895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215100
PEPMASS=382.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-10287069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1ccc3OCCc3c1)N(c1ccccn1)C2
INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)
INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215100
SCANS=3617
51.022831	301.890533
77.03849	74.950775
78.033943	7004.357422
79.018814	74.539001
79.04274	93.021545
80.049812	145.595917
92.049461	615.506042
92.062065	16.174107
95.059868	1015.3255
96.044258	500.135803
104.049553	119.125252
105.044556	202.712173
110.060715	77.204544
115.054886	148.634247
116.049629	53.863949
116.056396	52.258057
117.057526	289.356537
120.043694	472.26181
128.050583	128.875748
129.044998	73.313599
130.064163	1427.250488
131.048431	96.440224
131.061081	204.727753
133.063202	246.521057
140.049988	53.632011
141.069336	73.050461
158.059998	2961.360107
167.073395	133.606674
184.062515	727.921997
206.083115	261.360291
217.089401	355.236481
223.08699	352.695557
232.075928	408.150421
232.085724	80.40049
232.110703	43.414566
234.081772	129.173019
234.104752	82.007195
235.085938	538.259338
235.105286	65.251221
237.1035	131.288086
242.099213	64.646744
244.086395	187.099976
245.083771	295.616241
248.105515	107.034325
259.10025	107.233337
260.106384	2243.40625
262.097351	39481.613281
262.108612	97.738808
262.115631	148.052383
262.153442	19.764118
262.801178	13.619401
263.069397	40.080879
263.088348	177.730682
263.310669	22.499485
270.090302	260.71286
276.102692	1117.331177
278.117157	1496.493652
279.123779	112.142693
286.086975	102.769875
287.092682	142.433365
288.090698	81.904793
288.102081	11308.152344
288.116119	148.671112
288.123566	41.081966
290.099243	77.1157
303.113403	74.112961
365.129517	161.455582
365.149353	37.754517
367.133545	174.163269
382.155792	2049.088623
382.174683	133.092484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215101
PEPMASS=339.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LISURIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)NC1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)
INCHIAUX=BKRGVLQUQGGVSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215101
SCANS=3618
42.739929	11.0
51.479515	11.0
54.020824	11.0
55.302757	11.0
104.210518	11.0
133.241791	11.0
162.743729	11.0
173.991592	11.0
180.080215	471.141815
196.697372	11.0
209.67157	11.0
221.107849	266.0
270.980835	11.0
330.547943	11.0
476.758301	11.0
509.383087	11.0
603.907532	11.0
710.100403	11.0
856.896484	11.0
889.90625	11.0
970.946594	11.0
1089.692261	11.0
1160.808228	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215102
PEPMASS=330.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=paroxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C2CCNCC2COc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2
INCHIAUX=AHOUBRCZNHFOSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215102
SCANS=3619
39.022308	199.0
39.026234	114.0
42.04253	72.0
44.049873	480.0
56.050438	78.0
59.068432	89.0
67.054123	86.0
70.064606	1283.530273
81.031532	58.0
82.035591	122.0
83.071602	138.0
85.155884	11.0
86.061218	137.0
97.088593	184.0
101.03804	136.0
103.05455	64.0
109.046432	60.0
117.067749	50.0
124.063477	89.0
125.138168	13.0
134.051575	63.0
135.060883	178.0
135.579758	11.0
147.059952	79.0
151.037186	192.0
163.096558	103.0
163.104568	12.0
192.118942	601.0
237.017715	11.0
253.157562	32.0
261.285889	11.0
262.516113	11.0
262.801178	11.0
267.080658	66.0
330.149139	198.0
384.424988	11.0
537.494629	11.0
763.831299	11.0
911.892517	11.0
954.087341	11.0
1096.317749	11.0
1176.205933	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215104
PEPMASS=383.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=utatrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1
INCHI=InChI=1S/C18H19FN8O/c1-10(2)28-16-6-15(25-26-16)27-9-22-13-4-5-14(24-18(13)27)23-11(3)17-20-7-12(19)8-21-17/h4-11H,1-3H3,(H,23,24)(H,25,26)
INCHIAUX=AYOOGWWGECJQPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215104
SCANS=3621
55.017612	133.24881
66.03508	165.738312
80.03595	175.755417
83.025162	105.565826
93.044609	177.322556
99.035866	200.161972
107.047134	1860.756592
110.034882	957.50354
110.043266	67.350616
118.039551	323.576233
120.056023	180.175781
123.066597	64.82518
125.050552	2722.387695
126.058174	455.75708
134.057861	1391.101929
134.067795	60.44244
135.056412	93.005234
135.065826	3395.330811
136.050888	54.225079
137.048141	58.839661
140.062393	149.721283
144.054733	147.523438
148.06517	123.501732
158.057846	309.113617
160.073822	288.044678
161.071014	113.120255
161.082626	667.940308
161.823364	17.058733
162.064102	172.043137
171.067245	69.288635
172.062195	371.421631
175.071686	90.579636
176.056747	87.666954
187.059479	70.229042
187.072678	174.157074
189.076523	87.007706
189.084091	65.777451
201.065979	247.511276
216.075638	1703.33667
217.070847	120.203323
229.087585	50.46246
243.099503	154.73555
259.110321	1336.688843
260.103973	66.869858
260.124939	25.26697
296.108276	56.509029
297.113922	286.096344
326.10379	154.849854
340.119659	894.206665
341.126831	17971.013672
341.147858	68.190414
341.153961	47.231239
343.091797	17.523981
383.174683	2209.852051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215105
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HMN-214 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1
INCHI=InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3
INCHIAUX=OCKHRKSTDPOHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215105
SCANS=3622
117.017899	78.390007
233.068817	25.706905
261.066101	41.771576
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215106
PEPMASS=409.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-191095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O
INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)
INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215106
SCANS=3623
26.925852	73.572777
43.01778	1226.847168
54.034115	249.759308
59.049335	4875.652344
69.04464	736.364197
77.038719	92.305969
79.054405	115.452866
81.044609	28096.992188
81.050743	149.119873
81.055771	225.241562
81.341446	30.018915
81.644394	27.980051
81.84935	10.005383
82.051811	69.310791
104.049118	411.114532
116.049873	229.462921
120.043274	73.099953
127.018921	77.462234
128.025574	1059.530151
128.041641	35.077324
130.023621	90.690315
132.044037	1784.904541
140.025192	330.467987
142.068329	63.558628
144.043747	2335.563232
144.051361	59.667816
144.080948	21.840595
157.455963	25.523533
160.075638	15114.019531
160.088043	29.789062
160.095978	11.958458
161.015213	19.418837
172.076096	220.405991
184.075882	212.947815
202.087646	332.903046
208.063461	3325.315674
210.060577	695.582642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215107
PEPMASS=368.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenbutrazate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1
INCHI=InChI=1S/C23H29NO3/c1-3-21(19-10-6-4-7-11-19)23(25)27-17-15-24-14-16-26-22(18(24)2)20-12-8-5-9-13-20/h4-13,18,21-22H,3,14-17H2,1-2H3
INCHIAUX=BAQKJENAVQLANS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215107
SCANS=3624
27.386425	23.589392
41.038906	67.962112
42.034397	234.792099
44.049568	35.17104
45.034	607.952576
45.044479	12.498943
56.050091	75.567986
62.059223	13.491363
65.038391	116.910835
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73.028305	2641.096924
73.037857	32.709671
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82.064568	33.373146
84.08062	32.460922
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88.075615	1139.884644
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100.074524	28.011364
103.053856	20.578436
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105.033501	465.286865
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119.085442	5615.528809
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128.0625	72.9403
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132.078278	49.748432
133.06282	20.03607
133.088394	21.801544
143.085968	91.115463
143.089996	13.442784
144.079803	80.158295
145.087067	20.839941
145.101761	34.42255
146.096878	111.319252
147.07933	65.449242
149.059753	601.24115
155.061966	43.07217
158.095123	114.720558
159.103149	91.322456
160.112564	83.762619
161.115173	17.823109
162.066803	722.188843
163.078247	128.30835
175.098022	18.817705
178.12294	47.390743
188.1064	17.384005
189.113022	14.69101
191.082458	32.293224
191.106705	15047.258789
191.115768	25.220318
191.123062	41.312878
191.868073	14.453228
192.196335	10.559103
192.774307	13.305585
202.12355	32.273518
204.138458	2042.308594
204.146545	31.118317
204.15332	40.400745
222.149231	99.14035
234.149017	38.90506
234.157806	14.356005
368.222656	1249.056274
369.221161	10.696639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215108
PEPMASS=479.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-603 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(-c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2nc1Cn1cncn1
INCHI=InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3
INCHIAUX=CLQRMSBSMHXMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215108
SCANS=3625
163.077377	107.091911
176.070541	18.180691
248.069672	62.174767
250.086578	48.389935
278.073639	49.541939
280.09845	81.817879
290.070038	52.220154
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292.097076	142.336166
293.107574	48.242504
294.106232	75.776436
295.118713	29.403315
302.077484	46.144825
302.085419	27.391191
305.106262	91.088081
306.109589	37.555538
306.117035	75.10833
307.112579	18.882534
307.119385	456.299225
307.140106	25.60281
308.095337	79.655663
318.078613	125.365837
318.116241	47.532799
319.086731	118.628105
321.099152	267.444336
323.118805	59.729595
324.086456	88.823669
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335.083618	61.91909
336.123108	228.443054
338.098846	306.126709
338.138763	866.580994
347.115204	309.044373
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350.103271	899.890137
350.135132	28.354969
352.078491	98.488136
354.128143	340.110687
354.153503	23.127207
362.10791	73.603745
364.040405	24.791206
364.117737	20575.123047
364.142609	40.034576
364.186584	15.083835
365.137756	99.555565
365.569641	19.268637
365.635712	10.795116
365.684814	37.507637
366.92627	11.3094
367.10556	1202.650635
378.1315	61.772636
379.12442	39.706654
379.129028	72.118774
379.140381	58.326881
381.121765	162.425308
381.137054	44.314339
382.128479	15805.085938
382.14978	84.178299
382.157196	14.247042
383.390991	14.245788
384.434204	26.862888
395.136353	10.571727
395.143036	65.546524
406.140625	53.146175
410.158783	661.044006
411.155914	19.430429
433.151154	3142.366699
479.199432	38.94614
480.196838	31.962687
784.388	13.217069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215109
PEPMASS=500.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosquidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2Cn2cc3C(=O)c4c(cccc4OP(=O)(O)OCc4ccccc4)C(=O)c3c12
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INCHIAUX=UXTSQCOOUJTIAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215109
SCANS=3626
91.05426	953.082764
91.06076	53.805637
211.057709	24.109545
420.154358	54.349941
482.11676	79.594345
483.102966	15.173159
498.187195	13.178299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215110
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgs-12970 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cnccc2)n(CCCCCCCC(=O)O)c2ccccc12
INCHI=InChI=1S/C22H26N2O2/c1-17-19-11-6-7-12-20(19)24(22(17)18-10-9-14-23-16-18)15-8-4-2-3-5-13-21(25)26/h6-7,9-12,14,16H,2-5,8,13,15H2,1H3,(H,25,26)
INCHIAUX=CVVKIXNPXDBREE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215110
SCANS=3627
39.0238	97.246346
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233.10907	175.34166
235.086914	205.46199
235.123047	200.488983
235.132309	43.928001
247.118179	156.087616
247.127045	74.739799
248.133133	50.185936
249.139557	127.472832
263.360016	27.083389
277.170715	57.596954
290.177826	243.813873
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306.224792	59.436951
315.185425	45.018074
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333.182129	41.355698
333.19632	27713.818359
333.218781	233.263474
333.24176	11.528552
334.237823	21.132425
334.561218	29.657137
351.206787	4153.90918
351.227173	56.588608
352.221497	54.032906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215111
PEPMASS=571.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-869298 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(CC(c2cc(OC3CC3)c(OC(F)F)cc2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
INCHI=InChI=1S/C23H18F8N2O4S/c24-20(25)37-16-6-3-13(9-17(16)36-14-4-5-14)15(8-12-2-1-7-33(35)11-12)18-10-32-19(38-18)21(34,22(26,27)28)23(29,30)31/h1-3,6-7,9-11,14-15,20,34H,4-5,8H2
INCHIAUX=YDLQPURWTSDWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215111
SCANS=3628
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353.012939	53.260815
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533.069031	49.730362
551.085876	1586.139038
553.098694	62.476757
571.094604	850.104004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215112
PEPMASS=367.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 163443 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(COc2ccc(Cc3n[nH]nn3)cc2)ccc(C(C)=O)c1O
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INCHIAUX=OKLGLROKXFUYEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215112
SCANS=3629
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191.124588	50.22261
191.359406	14.466013
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193.58374	10.828001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215113
PEPMASS=560.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LANEPITANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
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INCHIAUX=CVXJAPZTZWLRBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215113
SCANS=3630
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561.358643	490.934784
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215114
PEPMASS=383.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=utatrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1n[nH]c(-n2cnc3c2nc(NC(C)c2ncc(F)cn2)cc3)c1
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INCHIAUX=AYOOGWWGECJQPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215114
SCANS=3631
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215115
PEPMASS=449.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GYKFWCDBQAFCLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215115
SCANS=3632
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362.06311	153.352081
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404.075562	218.420853
449.126038	33.567356
449.130676	182.638214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215116
PEPMASS=368.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenbutrazate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1
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INCHIAUX=BAQKJENAVQLANS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215116
SCANS=3633
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368.221313	1045.192383
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215117
PEPMASS=476.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Monatepil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WFNRNNUZFPVBSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215117
SCANS=3634
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476.2229	63.366699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215118
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXAMETHASONE ISONICOTINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BQTXJHAJMDGOFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215118
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215119
PEPMASS=571.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-869298 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(CC(c2cc(OC3CC3)c(OC(F)F)cc2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
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INCHIAUX=YDLQPURWTSDWCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215119
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339.096863	48.941216
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342.041168	250.44812
355.034943	758.596741
365.096039	3379.749268
371.026459	171.91185
383.107025	79.809891
385.102295	982.703613
402.005554	432.047089
405.105255	109.358521
410.031128	233.189987
422.030487	305.778564
448.059814	18.806236
491.051147	552.834045
492.033417	86.183556
503.082977	112.72451
531.08197	1123.887085
532.073059	55.463367
551.086426	1383.572266
553.080444	182.241074
571.093994	760.788391
754.164246	23.183031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215120
PEPMASS=484.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12
INCHI=InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2
INCHIAUX=FIDLLEYNNRGVFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215120
SCANS=3637
38.965275	18.130299
43.017776	21.04512
56.966629	12.553143
69.03157	11.328195
80.948761	27.861382
93.070992	28.668993
95.045158	21.967144
95.086441	28.765306
97.065338	18.938013
109.101791	14.270761
110.021805	14.206882
115.073051	11.103762
121.061638	37.445198
123.042282	79.714302
135.074463	10.444241
137.058044	33.355736
155.066925	23.260767
165.090179	17.31341
177.087967	16.950762
179.105728	33.897861
181.050049	10.08052
183.060898	18.271112
193.083771	24.074135
195.063721	19.777538
205.083099	17.034914
207.097961	25.910545
214.059113	242.014984
217.125839	19.527292
227.028336	17.880217
236.064392	33.242741
236.067734	105.70385
237.112167	19.671259
247.038452	1406.111938
248.048386	41.097332
249.030624	17.19269
251.089432	14.299073
251.123215	17.496136
256.136902	11.494024
295.149994	46.234558
335.182556	30.50905
349.198303	13.070801
393.218109	17.187225
409.222412	18.632776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215121
PEPMASS=546.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-24-4736 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(C#CCn4c(=O)c5ccccc5c5ccccc54)c3)-n12
INCHI=InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3
INCHIAUX=MPMZSZMDCRPSRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215121
SCANS=3638
57.045898	134.56015
66.033951	84.880249
96.056633	402.004974
121.0112	99.155205
129.043747	83.703514
138.007797	87.131165
140.004822	37.878571
146.004166	273.359375
151.055695	157.064926
159.02655	78.11409
165.070007	104.353615
173.015945	155.184067
173.020966	55.658588
178.064438	1098.001099
178.089676	97.275475
180.081375	47.331154
189.029297	64.35675
193.075821	136.887558
196.076294	405.854919
198.042679	22.472786
200.026352	123.130478
204.08075	71.592224
208.0336	90.622726
208.075348	208.967499
214.042587	151.211517
220.076096	399.495758
220.084534	90.352882
221.993698	40.203365
222.036667	47.067062
232.076035	1817.873413
236.10704	325.837646
238.039902	51.159081
241.051697	35.517773
242.049194	59.330498
243.00293	54.619755
246.038132	66.495697
247.042038	219.078461
255.997665	594.572021
256.076202	560.384338
257.005219	84.710869
258.98996	61.824253
261.060638	67.413673
264.04834	55.504944
266.064301	56.865131
269.05957	653.375427
271.05777	337.676025
274.037262	51.139549
276.048584	180.694061
276.057465	86.998528
282.015228	315.922363
283.009888	123.403671
288.045837	116.077652
288.05249	154.492554
289.077209	71.445015
291.067352	59.883419
293.060272	32.702332
296.029694	86.612968
307.067596	68.777008
307.077545	41.338985
309.022644	57.083813
310.019409	369.729523
311.029388	74.332458
312.015839	92.463974
314.037872	100.861176
314.043121	67.114677
314.062744	104.619469
315.070099	1070.626465
316.102905	25.524761
318.061737	101.33329
319.08667	92.125252
323.039856	297.329285
324.033539	36.388683
326.062042	102.953941
327.046783	400.861603
335.071228	27.660814
351.046967	6333.589355
351.06134	126.709686
352.811768	14.565671
353.059357	68.483612
354.134644	19.157518
395.118408	116.559341
401.084717	88.549438
407.105682	57.072983
409.112488	188.91394
415.090027	939.108337
416.114471	75.828331
427.089569	77.193832
439.059967	33.177166
440.095673	47.155956
443.089172	47.439152
450.064667	98.930656
450.177673	92.987778
451.067291	1098.439453
453.062683	411.413605
455.109741	69.554253
456.086212	105.344566
459.077972	47.030537
463.066498	301.378052
465.061157	130.475906
465.108154	36.333904
469.109711	79.98925
471.101715	102.203598
476.152588	48.087921
477.083099	123.995514
478.164917	211.822403
482.133118	94.9627
482.146515	98.193398
486.108612	40.730614
491.092102	43.985298
493.094543	107.591217
493.107483	88.429504
494.120453	162.09938
495.12149	202.016418
505.088867	78.302475
510.129456	62.690655
510.139893	271.78656
512.128479	250.824234
515.125	41.600517
517.088928	116.025307
532.09845	20.853144
546.114868	1062.050415
546.139526	178.988754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215122
PEPMASS=393.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Toreforant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2nc(-c3cnc(NCCCC4CCN(C)CC4)nc3C)[nH]c2c1
INCHI=InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26)
INCHIAUX=FCRFVPZAXGJLPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215122
SCANS=3639
30.1437	40.412285
42.034962	57.131191
44.050209	223.287628
55.05484	104.324776
58.066261	215.432114
67.055061	122.400452
70.066154	307.771057
82.066078	48.657944
93.068733	76.59481
95.087608	52.761532
96.080635	196.085434
98.096207	64.826523
138.128113	118.99263
138.134155	27.666193
140.142899	603.607727
214.134613	257.176025
239.131256	54.133564
309.215912	53.395195
391.263214	98.210152
393.276855	2327.525391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215123
PEPMASS=360.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lusaperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCc3c(C2)c2ccccc2o3)c(=O)n2ccccc2n1
INCHI=InChI=1S/C22H21N3O2/c1-15-16(22(26)25-11-5-4-8-21(25)23-15)9-12-24-13-10-20-18(14-24)17-6-2-3-7-19(17)27-20/h2-8,11H,9-10,12-14H2,1H3
INCHIAUX=ZYXHQIPQIKTEDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215123
SCANS=3640
25.318188	10.208231
65.03817	76.186722
78.034355	11204.856445
79.031403	109.413795
92.049454	326.081085
95.062752	199.591415
96.04509	1465.025146
119.060486	31616.070312
119.073372	348.589905
119.377037	38.288754
120.056244	276.931763
121.03949	1419.427246
122.059196	119.082253
129.07048	354.690582
131.060394	131.180298
145.075317	507.783844
157.064011	171.022415
157.074707	145.25119
159.092438	1773.151611
187.086655	80612.796875
187.103027	726.269165
187.114304	31.545036
187.482101	77.94352
187.490768	90.259338
187.56929	21.70137
187.82724	35.0084
188.026871	60.127304
188.254272	24.708376
188.481827	35.301487
216.112976	7750.038086
361.174683	71.327354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215124
PEPMASS=382.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-10287069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1ccc3OCCc3c1)N(c1ccccn1)C2
INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)
INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215124
SCANS=3641
51.024071	418.256012
55.017715	15.216278
77.039215	244.790756
78.033928	4556.453125
79.030006	54.294533
80.049721	121.448105
92.049858	741.856689
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119.060936	45.681446
120.043732	121.324341
130.030518	98.65799
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223.082413	87.314362
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234.091034	81.720703
234.100723	115.445953
235.081528	221.323364
235.087891	205.291351
237.102005	135.913376
238.107346	48.323498
242.097351	95.866318
244.087051	144.710312
245.083771	209.989227
248.106567	123.602379
259.066345	46.98568
259.098389	129.151535
260.071167	199.014679
260.107025	1822.11499
262.074158	97.208748
262.097198	32823.320312
262.117828	158.407272
262.124634	15.365887
263.117462	54.099354
263.345428	53.337822
270.094238	148.984512
273.077667	211.048233
276.091888	106.747597
276.103088	1188.62793
277.097107	23.262737
278.119324	1369.414917
279.134521	72.808983
286.086853	89.79464
287.798645	35.150036
288.044708	17.788509
288.101685	10223.263672
288.115173	49.205467
288.135345	49.044815
290.102905	100.626144
303.112549	67.720566
382.153656	1594.286377
382.171692	19.890732
383.388489	29.558565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215125
PEPMASS=339.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LISURIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)NC1C=C2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)
INCHIAUX=BKRGVLQUQGGVSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215125
SCANS=3642
42.034584	553.694275
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190.068192	92.099838
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192.080566	13900.254883
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224.977142	24.353104
225.472702	15.301697
239.14299	62.800034
251.105927	227.663681
266.128235	2022.120605
266.139069	108.296974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215126
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HMN-214 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1
INCHI=InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3
INCHIAUX=OCKHRKSTDPOHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215126
SCANS=3643
117.019188	120.873489
153.950241	16.5149
220.098022	50.152149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215127
PEPMASS=409.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-191095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O
INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)
INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215127
SCANS=3644
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184.076675	283.346985
202.086426	376.520538
208.063263	2458.371338
210.063263	675.561096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215128
PEPMASS=458.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LMJFJIDLEAWOQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215128
SCANS=3645
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330.140533	46.344257
330.145508	23.500071
330.157074	9623.001953
330.179077	57.684021
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332.175507	42.994152
350.108948	55.943119
370.111816	23.544439
385.138855	47.590759
393.121674	166.461411
393.132446	50.849937
413.130676	1438.964233
443.161896	27.675608
457.891541	13.366136
458.18866	9516.707031
458.205872	74.534485
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460.016052	14.422553
460.205444	50.937466
460.905792	24.134333
461.019836	18.144835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215130
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgs-12970 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cnccc2)n(CCCCCCCC(=O)O)c2ccccc12
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INCHIAUX=CVVKIXNPXDBREE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215130
SCANS=3647
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334.216278	82.863312
336.182648	64.379211
351.207581	3566.198975
351.219147	43.710831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215131
PEPMASS=429.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lobuprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3cc(Cl)ccc3)CC2)cc1
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INCHIAUX=JFGXBHHLHQAGRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215131
SCANS=3648
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233.153564	18532.527344
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241.109543	4396.104492
429.231293	2967.935303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215132
PEPMASS=429.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DICIRENONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WUVPAYPBMZMHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215132
SCANS=3649
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387.215881	1339.903809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215133
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 163443 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OKLGLROKXFUYEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215133
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173.095978	9385.421875
177.092514	242.198944
191.106369	6835.808105
269.168274	35.922028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215134
PEPMASS=449.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLENTIAZEM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3c(ccc(Cl)c3)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
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INCHIAUX=GYKFWCDBQAFCLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215134
SCANS=3651
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108.002754	384.539978
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117.053314	379.694366
121.058662	5083.678223
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121.073967	21.130941
133.05484	102.125214
135.070694	56.18187
137.049377	4552.905762
142.960236	4415.072266
142.977005	62.480549
144.957748	564.971863
148.009689	475.437775
149.046509	322.871796
152.014801	135.96283
159.031479	61.982079
161.048386	59.240391
168.963913	126.969406
169.969543	80.029282
176.016037	89.41217
177.04332	184.437088
183.986374	7834.997559
183.997284	166.645935
184.007202	51.322083
184.76651	23.685036
185.983109	1349.033325
196.063614	32.652042
197.980835	49.173161
207.989044	97.471878
209.986191	55.312683
211.932281	36.04916
211.984451	30605.302734
212.000809	55.350479
212.006851	61.164268
212.537094	17.869761
213.100403	20.707808
213.98201	4215.344238
215.1875	22.608829
219.057114	108.949181
224.994598	1003.037292
226.002411	143.620529
226.989685	45.161407
257.049835	405.786896
258.842377	11.165443
259.048248	56.23526
268.021973	61.583752
300.030243	75.655396
316.064178	48.845364
344.060883	2064.695312
346.058105	279.13324
346.077332	862.01355
362.071564	394.449677
364.06424	101.31292
389.123016	172.621292
404.084595	390.836884
449.133789	139.059723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215135
PEPMASS=458.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(F)cc(F)c1)c1c2oc(N3CCOCC3)cc(=O)c2cc(C(=O)N(C)C)c1
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INCHIAUX=LMJFJIDLEAWOQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215135
SCANS=3652
35.117119	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215136
PEPMASS=498.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXAMETHASONE ISONICOTINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1
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INCHIAUX=BQTXJHAJMDGOFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215136
SCANS=3653
34.722275	11.0
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967.352417	11.0
982.000488	11.0
1006.087036	11.0
1048.642578	11.0
1275.844604	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215137
PEPMASS=484.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3SCc3c2ccc(F)c3F)C2COCCN12
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INCHIAUX=FIDLLEYNNRGVFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215137
SCANS=3654
39.0756	15.230102
43.117081	22.326113
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215138
PEPMASS=411.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vesatolimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2NC(=O)CN(Cc3cccc(CN4CCCC4)c3)c2n1
INCHI=InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
INCHIAUX=VFOKSTCIRGDTBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215138
SCANS=3655
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351.21228	10.16688
393.239471	21.769093
410.271515	17.648518
411.246368	16.821571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215139
PEPMASS=479.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-603 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(-c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc2nc1Cn1cncn1
INCHI=InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3
INCHIAUX=CLQRMSBSMHXMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215139
SCANS=3656
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480.1987	36.754978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215140
PEPMASS=476.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Monatepil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21
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INCHIAUX=WFNRNNUZFPVBSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215140
SCANS=3657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215141
PEPMASS=477.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)cc1)c1cc(F)c(NS(C)(=O)=O)c(F)c1
INCHI=InChI=1S/C21H21F5N2O3S/c1-11(12-8-16(22)18(17(23)9-12)28-32(3,30)31)27-19(29)15-10-20(15,2)13-4-6-14(7-5-13)21(24,25)26/h4-9,11,15,28H,10H2,1-3H3,(H,27,29)
INCHIAUX=YWBAWSMSIKXKGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215141
SCANS=3658
35.469578	11.0
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107.086685	97.0
112.116798	77.0
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120.796402	11.0
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133.091583	142.0
156.046814	422.0
231.133606	98.0
234.03479	56.0
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235.03624	143.0
273.404419	11.0
294.184662	110.0
306.172333	74.0
373.272247	117.0
404.279266	11.0
479.256378	84.0
606.750183	11.0
973.918762	11.0
1074.880615	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215142
PEPMASS=320.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215142
SCANS=3659
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137.064301	25.55447
138.09111	6013.768555
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139.099777	38.478455
156.101578	6574.981445
157.088699	33.871723
244.143768	12.754206
320.148773	1435.035156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215143
PEPMASS=364.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC
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INCHIAUX=BWMMRMDCODVQBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215143
SCANS=3660
39.023354	228.927094
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162.054642	120.251343
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178.050034	33.672264
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191.022064	150.60582
191.05928	222.696182
195.052658	123.265099
206.045349	288.83963
206.083771	56.827393
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221.069962	116.600502
231.053757	105.520393
232.057404	179.663208
232.062012	182.581604
233.066345	50.98064
234.034302	27.877104
234.039474	523.272522
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236.091812	169.740433
237.095184	48.044498
248.047348	74.030411
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277.119904	89.912834
292.144287	41.144634
301.119019	128.387253
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303.096771	206.356705
307.164703	1385.3396
318.118896	290.892395
333.144073	5786.136719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215144
PEPMASS=542.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saracatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215144
SCANS=3661
42.034702	212.066193
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215145
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR194738 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FQZFIVOMFHKBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215145
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440.259766	1337.547485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215146
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215146
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215147
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016215147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215147
SCANS=3664
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607.649597	11.0
1099.398926	11.0
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1218.947021	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215148
PEPMASS=585.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sampatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)
INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215148
SCANS=3665
56.049606	404.422699
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362.158417	255.635086
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386.173248	2311.790039
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403.20224	626.311951
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567.247437	713.625122
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585.258972	2848.024658
586.23584	77.05648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215149
PEPMASS=607.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sampatrilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)
INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215149
SCANS=3666
42.908588	11.0
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620.133118	11.0
780.450195	11.0
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987.776123	11.0
1255.473389	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215150
PEPMASS=424.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL353985 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1
INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215150
SCANS=3667
42.034664	333.945404
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272.123749	63.791885
407.16687	76.222984
424.189392	1278.19751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215151
PEPMASS=446.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL353985 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1
INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215151
SCANS=3668
62.981911	68.0
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446.17276	150.0
459.469543	11.0
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527.607239	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215153
PEPMASS=350.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitomycin A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21
INCHI=InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)
INCHIAUX=HYFMSAFINFJTFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215153
SCANS=3670
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257.091431	1563.250732
259.071991	183.134415
259.105133	269.488312
260.090637	155.029572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215154
PEPMASS=361.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
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INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215154
SCANS=3671
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343.158203	20.680519
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344.139832	37.15662
344.159027	103.153603
344.163208	10.093743
344.171112	14.956799
361.154358	315.896973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215155
PEPMASS=294.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binedaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
INCHI=InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3
INCHIAUX=SXYFFMXPDDGOEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215155
SCANS=3672
42.033825	108.45295
58.065155	3945.131836
58.076218	35.52882
70.064354	119.025963
72.080574	144.67746
101.108963	86.563484
164.061676	57.567589
165.070908	747.058594
191.069916	44.288422
192.0811	1798.480469
192.099579	29.925291
193.078217	61.57983
193.100952	46.3624
211.064041	43.834076
235.118942	35.890583
249.138016	163.880814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215156
PEPMASS=326.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150493-34-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21)
INCHIAUX=GXQCVUZORDAARJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215156
SCANS=3673
64.026695	59.098995
65.038849	245.553543
89.038521	4505.457031
89.044487	75.826782
90.046021	1333.107422
98.999237	2031.528687
100.996231	265.869873
125.015167	63152.402344
125.029266	655.820435
125.079361	11.722093
125.73172	34.610344
125.76889	35.918617
126.195412	26.38183
126.601135	21.89632
126.979218	29.979624
127.012344	6060.233398
326.064972	141.587021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215157
PEPMASS=492.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 353433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21
INCHI=InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36)
INCHIAUX=QEZYDSSGVBTNBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215157
SCANS=3674
45.034386	64.087593
67.055145	157.628372
79.053963	241.464066
81.069809	96.358032
82.065948	110.565163
82.075233	38.379749
93.070549	431.904022
107.085655	615.807434
107.098206	12.274223
110.095688	148.859329
127.122162	167.063766
131.061478	53.030991
135.116623	4727.649414
135.13945	57.1777
144.055618	2170.235352
145.039795	2411.9104
186.102356	1128.439209
186.109741	63.189186
187.086319	1212.543335
188.081726	2691.878174
228.367523	22.930506
229.962082	10.232898
230.083069	31.88213
230.108185	65.707428
230.128754	25242.369141
230.141495	123.62709
230.146942	170.358627
230.157089	31.058163
230.271973	17.252443
230.735443	16.957546
231.051025	13.664959
231.726578	16.391176
246.187347	385.642059
263.211304	727.486633
273.173981	52.270557
285.17334	42.431728
289.227203	819.055542
311.185669	149.798172
311.193237	32.435211
313.202972	696.751526
474.317719	109.934517
475.323547	65.788017
492.33316	20248.765625
492.357117	112.127647
493.3573	74.748497
493.37442	79.654396
493.528778	26.301962
493.614136	16.024168
493.661896	13.429558
493.975128	13.7684
494.159241	12.192148
494.362671	73.935989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215158
PEPMASS=514.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 353433 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21
INCHI=InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36)
INCHIAUX=QEZYDSSGVBTNBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215158
SCANS=3675
514.315002	3368.296143
514.340271	124.10437
514.382751	41.869099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215159
PEPMASS=286.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=probenecid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
INCHI=InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
INCHIAUX=DBABZHXKTCFAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215159
SCANS=3676
39.02364	93.264435
41.038857	21.692055
43.054665	257.257202
44.050941	93.735924
58.065121	115.922653
65.038841	962.633728
65.04541	26.094604
72.081215	1997.592896
72.091553	22.084261
75.024414	95.731857
79.05407	41.053638
93.03373	115.552353
100.111504	144.533005
103.017578	70.02037
121.028816	627.416931
121.03791	73.417557
132.987015	20.995213
139.037872	67.24099
149.034393	541.057007
184.990982	529.281799
202.017853	200.707047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215160
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nateglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
INCHIAUX=OELFLUMRDSZNSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215160
SCANS=3677
38.016468	87.044373
39.023201	475.793976
41.039078	761.640076
55.054337	2339.360596
57.070156	725.952942
67.055153	71.395599
69.069626	8386.78418
69.078362	35.023968
77.0382	138.540375
79.054214	144.821228
83.085472	2449.94043
93.070732	137.476517
103.054504	735.764771
107.049881	87.94249
120.080887	4534.333496
125.133369	589.19281
166.086243	125.827728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215161
PEPMASS=320.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12
INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
INCHIAUX=JEJREKXHLFEVHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215161
SCANS=3678
41.04892	69.393501
42.044346	516.087524
43.028217	70.066185
44.059509	946.206482
45.709473	12.888659
53.046104	125.093285
55.025265	78.763084
55.061844	327.326447
56.056866	62.169739
57.040005	150.760284
58.035583	68.991928
59.043259	36.634777
59.048611	13.818763
65.044159	539.262512
67.046432	316.520874
67.059013	539.625183
68.054283	850.231323
68.063278	87.405838
69.037468	78.025291
69.075073	225.488403
70.033424	44.13715
70.069748	1448.368408
70.076797	31.530624
72.048309	206.628876
74.064644	320.02243
77.042465	310.011139
79.023628	53.211578
79.057686	991.146179
80.052528	167.602982
81.037224	546.678284
81.072906	378.696075
82.068146	1545.220093
83.051987	1881.991943
84.046875	68.17392
84.083801	747.95459
86.062614	187.750214
91.047318	63.135487
91.056709	23155.505859
91.068153	273.196686
91.073265	72.637054
91.333672	19.7017
91.891449	23.241014
94.067406	948.152954
95.050514	162.4646
96.046494	480.810333
96.070007	65.675392
96.082649	978.39563
97.054077	2735.942383
97.066589	326.226624
97.517441	12.05772
97.888428	13.786005
98.061829	7152.497559
98.069313	78.009689
105.061905	50.227772
107.050323	213.601898
108.081802	661.226929
110.061638	912.365906
110.097542	4527.477051
114.094955	69.558884
115.065453	90.917793
116.417587	14.0657
116.979485	12.888659
119.050186	7292.669922
119.061066	41.96883
120.081268	755.463745
120.82505	10.795924
123.068787	188.890305
125.059685	54.627308
136.075684	88.711723
137.060394	1056.717407
138.091675	11676.458008
138.102661	59.046879
138.24469	10.123984
156.086456	75.698608
156.101791	11475.541016
156.110916	60.043949
156.118118	124.383873
157.214081	15.810198
184.094009	74.382011
320.149567	1890.104492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215162
PEPMASS=364.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC
INCHI=InChI=1S/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22)
INCHIAUX=BWMMRMDCODVQBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215162
SCANS=3679
31.434772	39.310162
36.954037	62.152729
38.026878	87.818748
39.034721	346.423615
41.036736	135.706985
41.040298	74.038345
41.049286	651.370178
41.053833	135.454758
42.04422	693.128296
42.052353	121.075516
43.051773	1345.783936
43.064316	44.023834
43.067768	41.746857
53.046799	186.31543
54.041473	172.395599
54.102791	63.667114
55.061424	6645.444336
55.068966	65.899246
55.765285	42.640896
56.04792	76.693253
56.056427	23535.537109
56.065422	299.755402
56.273994	41.915356
56.278706	30.171188
56.747147	22.504539
56.956203	35.28413
57.079002	140.629242
57.495026	40.273151
58.07198	771.760986
67.059639	62.565876
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70.069763	23617.566406
70.078987	323.123352
70.822128	29.831699
71.086685	347.111053
71.790329	42.799564
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84.070473	70.659332
84.083885	22105.277344
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85.109909	64.784744
89.041641	101.701538
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96.082771	2275.857666
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98.110725	2872.66748
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98.794945	25.073881
98.802979	53.498486
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99.04734	38.459579
99.07399	34.151035
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100.346138	32.81284
104.051308	22.794077
120.043571	105.2584
121.055832	49.062489
122.057053	51.283848
132.045914	130.891876
135.043579	48.50555
146.023956	49.852955
149.023224	78.623749
150.05426	176.510513
162.054123	160.531586
163.039658	168.670441
164.032288	174.283844
166.023666	88.253296
172.038986	84.689392
173.023041	77.64473
187.062317	35.605953
191.021255	59.48243
204.065247	79.226753
206.044418	157.559753
206.077942	173.885284
207.064575	72.204048
208.06073	253.224258
220.057877	70.036842
221.067993	147.067963
221.081192	217.534012
231.053864	47.682728
232.061127	321.478027
234.039459	891.500977
236.092392	550.787415
262.069519	481.480438
277.118805	273.311554
292.141937	139.441315
303.097076	381.888916
307.165802	1918.354248
308.157623	94.011795
318.120667	538.037964
333.144196	10371.568359
333.166138	151.229568
333.182251	47.983616
363.249786	116.56517
1206.284912	29.124119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215163
PEPMASS=424.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL353985 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1
INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215163
SCANS=3680
21.554943	111.0
29.317455	96.0
31.106508	126.0
41.049927	119.0
42.045361	224.0
42.048714	110.0
44.05928	2483.0
44.062553	241.0
44.065876	194.0
57.039864	267.0
58.071663	892.0
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59.051994	85.0
60.312363	170.0
65.054428	91.0
68.52166	92.0
69.038681	136.0
70.070457	835.0
70.245613	107.0
71.053406	221.0
71.077385	853.0
76.032768	126.0
76.050575	96.0
77.041733	625.825562
78.052063	103.0
78.987175	128.0
79.057709	1797.339722
80.065506	105.0
81.072433	243.0
90.048683	368.0
91.056587	1161.0
93.037521	93.0
93.049637	133.0
93.072159	857.0
94.04454	133.0
96.071777	95.0
103.055885	2079.0
103.072563	95.0
105.035645	227.0
105.055923	144.0
105.07132	5493.591797
105.08007	138.0
106.054695	116.0
107.049889	1323.0
107.087448	169.0
108.017448	98.0
108.045197	107.0
108.069687	93.0
109.066193	2280.0
110.049263	123.0
116.058617	122.0
118.041794	668.0
119.049774	1331.314941
120.066994	100.0
121.065826	2776.196777
121.075836	83.0
122.038574	169.0
122.047554	446.0
122.092369	101.0
123.045197	124.0
123.055878	1121.411011
131.049576	489.0
133.02713	92.0
133.065247	3958.976562
133.077957	116.0
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149.059875	890.0
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150.079315	603.276733
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152.083405	13419.650391
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163.09111	101.0
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164.083023	2563.616943
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180.110901	110.0
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193.115067	97.0
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196.134949	359.334869
200.035843	87.0
201.024292	192.083252
201.032883	700.680664
201.056732	103.0
201.068665	229.0
206.121277	83.0
207.124969	180.0
208.132996	1066.372681
215.049133	1451.742798
217.052109	83.0
222.140152	146.0
222.148651	2500.0
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232.094574	95.0
241.06279	345.0
243.079849	82.0
272.091949	88.0
272.107361	2315.763184
272.117859	82.0
291.319519	125.0
424.189911	1902.66687
424.204346	306.492371
1002.282288	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215164
PEPMASS=542.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saracatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1
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INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215164
SCANS=3681
42.04438	273.939972
56.05669	283.989563
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70.069733	4792.473145
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127.130371	177.226837
127.137451	227.447601
127.585411	20.664469
127.824081	14.644474
127.874649	20.936171
128.298431	15.531028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215165
PEPMASS=350.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitomycin A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21
INCHI=InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)
INCHIAUX=HYFMSAFINFJTFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215165
SCANS=3682
67.022102	87.422096
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102.046158	66.48661
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145.038101	34.769054
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161.049606	93.790169
169.07518	115.324364
170.080978	199.319672
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184.061523	79.214447
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199.08609	797.453186
200.070312	109.845703
201.104355	116.072739
204.063217	104.139885
211.084579	136.876999
213.058716	98.227242
213.065765	129.391937
214.07428	1065.604614
215.060181	113.978348
216.091141	125.05571
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225.064941	58.16534
227.080521	1201.938232
228.090073	1994.636719
230.081863	107.423767
230.106522	69.699097
239.083862	207.168808
241.060242	69.654449
242.067947	457.801788
242.076599	164.568848
244.084381	439.192657
246.079178	218.40477
255.076416	2642.919434
257.091309	1423.542114
259.108643	162.629959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215166
PEPMASS=580.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=QJ6KY7R5SS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C)c1nc2c(cc(C(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2)o1
INCHI=InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)
INCHIAUX=RGTBBKSFLZZHLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215166
SCANS=3683
44.058537	24.724606
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120.081566	136.79837
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134.09671	23.02149
146.059586	10.355925
146.097458	65.132431
147.091629	1732.359009
158.097046	32.627987
171.114105	37.673672
175.050873	365.707642
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188.141342	25.141941
202.160614	43.006454
203.072006	19.342657
203.081268	17547.373047
203.0961	160.696793
203.101624	19.174814
203.110092	40.968563
203.955551	10.397538
204.077637	76.907845
204.106445	36.452091
204.182159	10.730419
204.311493	10.04002
204.440674	12.832148
204.765167	10.118423
205.38855	14.574714
244.090134	32.571964
261.160767	96.294945
274.09967	55.934437
274.10614	86.558563
300.073608	121.247116
300.081085	248.089081
463.178711	25.47732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215167
PEPMASS=382.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=celecoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215167
SCANS=3684
75.027695	206.731384
79.984871	80.552231
91.057281	233.394363
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109.107025	60.557983
115.055794	62.435394
116.063393	117.422363
123.061363	58.299927
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133.100891	40.946766
165.038452	94.133011
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206.093246	79.268227
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287.079224	223.716232
300.087555	755.791321
301.293945	13.270254
302.102875	1187.390381
303.109802	1258.353516
317.084656	82.139252
342.071747	85.079735
362.076904	3130.39624
364.063416	64.500572
382.083374	4644.39502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215168
PEPMASS=358.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=551936-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)
INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215168
SCANS=3685
41.049511	122.796623
44.059372	2232.182129
55.061256	2946.431641
55.069824	71.931007
56.056774	204.423828
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76.042801	807.2276
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102.057106	1192.945923
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126.118095	89.326454
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159.076797	132.412094
187.07074	1765.88147
187.086716	84.604736
205.083084	40.528049
255.170166	341.945892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215169
PEPMASS=585.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sampatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
INCHI=InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)
INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215169
SCANS=3686
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56.05645	484.097931
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550.217957	65.38736
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585.258667	1889.737793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215170
PEPMASS=383.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215170
SCANS=3687
105.072021	12.966027
132.081955	15.806304
158.095566	11.647515
203.1203	24.219576
339.146881	17.111536
383.137268	278.321045
384.136169	26.811249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215171
PEPMASS=294.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binedaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
INCHI=InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3
INCHIAUX=SXYFFMXPDDGOEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215171
SCANS=3688
42.044769	82.471466
43.028088	67.995857
55.134064	36.26786
58.071732	6195.995605
58.07822	120.812057
58.512581	16.607801
59.07925	734.672302
70.070335	138.478424
72.079956	18.590786
72.08548	515.984253
79.024857	30.885435
90.047844	75.184319
101.109184	139.202698
128.049683	30.014818
164.064636	56.613712
165.069611	976.577148
166.06636	84.332771
192.080322	2693.895264
193.055344	15.03419
206.097748	81.11982
234.117676	35.835674
249.137695	218.227295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215172
PEPMASS=326.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150493-34-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21)
INCHIAUX=GXQCVUZORDAARJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215172
SCANS=3689
60.367428	62.54987
63.029694	146.094299
65.043411	180.465012
72.988403	166.954651
75.003815	137.530045
89.031021	29.212866
89.041565	4601.577148
93.070457	28.12019
99.001686	1793.736816
100.997353	94.203064
125.016113	68933.867188
125.029854	522.569336
125.339767	72.766296
125.346756	59.162277
125.522652	20.276134
125.965111	18.872707
126.149643	39.369957
126.171875	13.631663
126.411049	16.339785
126.750984	45.593651
127.013161	3683.271973
127.025368	81.455215
127.030235	61.049335
326.058929	114.955734
327.068817	68.329315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215173
PEPMASS=492.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 353433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21
INCHI=InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36)
INCHIAUX=QEZYDSSGVBTNBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215173
SCANS=3690
55.062069	38.575939
56.056293	83.021439
67.058807	155.100098
79.05751	253.863693
79.064606	91.630157
84.083633	147.37294
93.071693	380.725189
107.086922	444.071655
110.096855	181.35759
127.124123	321.914124
132.079636	60.470287
135.106216	51.537815
135.116974	7482.350586
135.131805	82.463112
144.055969	2450.829834
144.067535	54.95195
145.03215	49.325066
145.039795	3035.864258
163.048477	31.933414
186.102142	1414.606689
186.11763	31.118553
187.086929	1452.518433
188.081802	2743.395264
188.089142	89.003578
230.129028	27721.994141
230.1409	99.775993
230.149567	130.281479
230.159927	31.46484
230.892578	10.460103
231.144714	56.005512
231.685593	21.642157
232.052994	13.886257
232.281998	25.356722
246.185043	321.028473
246.187485	80.524933
259.152161	33.833
263.21106	720.15271
264.220612	15.923495
287.18988	33.406384
289.228516	956.377869
289.240387	133.542267
311.186371	211.267059
312.2211	26.482206
313.20282	922.667786
313.216064	45.192524
464.337921	178.274811
474.32431	18.236006
492.333527	22996.597656
492.518524	11.285346
492.741638	19.217236
493.363708	66.972153
494.945099	14.232049
495.427399	10.096807
495.957794	20.939795
496.009094	40.873379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215174
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nateglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
INCHIAUX=OELFLUMRDSZNSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215174
SCANS=3691
37.020885	88.684311
39.034573	1733.203613
41.049274	2173.077393
43.064091	181.505554
53.046108	228.474213
55.061501	6191.094238
55.073128	113.219208
57.076851	1617.485352
67.058449	426.599854
69.05629	11.952763
69.074829	24548.751953
69.085144	202.460892
77.042671	310.297119
79.057236	244.83992
81.072601	150.879623
83.088966	6863.243652
83.101593	120.950699
83.573936	29.627783
91.05825	196.892975
93.07283	230.855576
103.056099	2307.509277
107.051025	254.835495
120.081619	12216.541016
125.134048	1633.286743
131.049316	333.164429
149.061569	83.452698
166.08699	865.425476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215175
PEPMASS=440.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR194738 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1
INCHI=InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3
INCHIAUX=FQZFIVOMFHKBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215175
SCANS=3692
39.034378	1051.0
41.049664	2677.0
43.027752	880.942078
43.064449	1920.0
44.989475	392.0
51.03109	2167.0
53.046608	811.0
55.025208	352.0
55.061447	9978.0
56.05629	555.0
57.076611	1458.0
58.07243	1750.0
59.001068	721.909058
65.04409	1120.454956
67.059288	3562.923096
69.075287	1029.0
73.014977	297.0
77.042526	127425.960938
77.052917	3614.761963
77.297318	328.332062
79.057854	61454.03125
79.068153	1253.0
81.073143	4972.192383
82.068024	297.0
83.05127	795.030701
83.088112	1399.161133
85.013412	687.0
90.047859	314.0
91.056686	129078.0
91.068161	2925.0
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91.339676	334.0
93.072304	144984.0
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95.023308	85.0
95.05101	6136.341309
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96.08252	426.0
97.012703	56975.0
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99.008629	1639.726562
103.05574	12668.0
105.045631	3534.952881
105.071136	52233.953125
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106.085083	367.645172
106.0905	383.0
107.050285	12835.4375
107.08712	2682.0
108.082161	510.0
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111.027626	1963.23938
111.079727	387.0
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119.051613	355.0
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121.06588	2254.0
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125.042854	424.0
127.022324	1229.842163
128.06163	1202.863525
129.070633	1997.244019
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131.058273	343.0
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133.10144	1450.915161
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143.084839	1042.453491
144.053696	294.0
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145.101288	1552.846191
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170.072922	1063.995972
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173.04245	1280.946411
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175.058578	972.040527
177.090591	3953.059326
179.107056	1189.877563
181.062714	342.606934
183.02475	372.481018
183.080414	1113.436523
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184.02916	402.242432
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185.095871	949.117188
187.021164	657.0
187.058441	292.0
188.027054	389.0
189.034561	1449.039307
189.112152	297.0
195.08136	426.0
196.090378	292.713043
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198.101364	311.0
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199.112015	1155.0
200.027435	399.0
201.036636	2783.281738
203.052017	4121.214355
204.06218	513.875671
204.137573	4098.488281
206.153275	401.0
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211.110092	1157.630371
212.121017	365.0
213.127655	312.0
215.052734	836.0
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223.112549	458.872772
224.117096	750.151367
257.099091	1708.395264
265.06778	354.0
275.10849	510.40094
281.189575	398.923737
300.141205	341.0
318.153595	8409.0
440.260193	1180.759766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215176
PEPMASS=322.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL25709709 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cocc2)c1
INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-8-20-15-9-13(3-4-14(15)17)18-16(21)12-6-7-19-10-12/h3-7,9-10H,8H2,1-2H3,(H,18,21)
INCHIAUX=HVFFXNZVPZNDGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215176
SCANS=3693
39.034378	1233.541138
41.049278	2469.80542
66.038681	564.7901
69.074829	5789.883301
72.988319	326.913666
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91.020081	389.134186
94.030724	6348.308594
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101.000122	157.404755
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111.090553	43.521427
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125.006065	250.202057
126.01416	494.422241
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151.008438	613.435425
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220.016068	2172.300293
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231.034042	67.67469
254.003281	3489.413574
254.024338	59.012196
255.998108	365.289154
758.554321	10.26994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215177
PEPMASS=339.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABX-464 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215177
SCANS=3694
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337.034943	166.538467
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339.0513	201716.0
339.072815	10728.0
339.587067	174.0
339.596802	562.235291
592.6297	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215178
PEPMASS=385.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215178
SCANS=3695
30.902	11.0
40.164577	11.0
55.06031	120.0
66.537041	11.0
109.889511	12.0
118.624077	11.0
134.105286	75.0
191.720734	11.0
222.249817	11.0
223.370438	11.0
227.194046	11.0
254.486969	34.0
255.118759	126.0
255.160919	234.0
293.174805	96.0
329.12851	61.0
335.277374	88.0
366.204712	100.0
369.18927	11.0
547.203003	11.0
654.780334	11.0
924.660278	11.0
935.389404	11.0
947.088989	11.0
948.617004	11.0
964.921082	11.0
1174.722778	11.0
1175.648926	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215179
PEPMASS=320.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12
INCHI=InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
INCHIAUX=JEJREKXHLFEVHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215179
SCANS=3696
20.106432	23.040899
25.972239	11.317716
39.024113	36.63422
42.034637	541.014343
43.019234	147.545135
44.049793	412.924896
53.03952	133.962067
55.018215	101.500534
55.054459	161.228668
56.051075	148.090668
57.033466	192.926163
58.029049	60.819683
58.065628	105.113388
59.036411	62.784077
60.043762	12.123482
65.038696	435.298828
65.042885	33.536514
66.06031	15.05251
67.041977	84.643547
67.054352	508.743896
68.049606	429.428101
69.035873	44.68227
69.069481	42.656471
70.065193	817.559937
71.050583	56.385578
72.045174	40.268581
73.027443	19.053745
73.05294	48.135571
73.896767	10.634098
74.060081	371.909821
77.038658	300.804413
79.020111	26.631638
79.054657	1030.502441
80.050743	167.265472
80.063538	56.626446
81.033577	761.913452
81.046913	38.810646
81.070412	520.357117
82.06514	1570.463257
83.049248	1338.566406
83.054817	54.476749
84.044807	128.418274
84.080788	672.433289
84.09314	43.254158
86.060081	201.758652
91.054222	15567.948242
91.066208	109.261627
94.065201	735.639526
95.049828	157.404602
95.063469	15.671308
96.044991	517.749451
96.055496	12.573762
97.041023	34.571098
97.047707	25.763315
97.052612	1993.033691
97.059593	74.045158
97.06514	227.381836
97.08873	68.927734
98.06002	4954.77002
98.06897	47.251701
98.651825	14.500734
99.066696	56.977432
107.049309	358.938629
108.08049	321.210632
109.063805	25.446413
110.060043	434.340698
110.096436	3108.830078
110.753853	10.632904
114.09153	48.679386
119.049011	4891.77002
119.060593	23.563187
120.081528	358.97699
124.069626	41.414093
136.074417	56.668789
137.060135	567.948364
138.091248	8529.978516
138.107605	74.821884
139.09935	89.363319
139.736099	12.911817
156.1017	9452.360352
156.11084	92.869415
156.116119	14.001281
157.097229	33.928322
320.13269	15.412038
320.148651	1981.528809
320.157471	43.697693
321.142426	23.291685
321.173279	34.950214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215180
PEPMASS=364.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC
INCHI=InChI=1S/C18H25N3O5/c1-19-18(22)20-13-14(23-2)12-6-10-25-15(12)17(24-3)16(13)26-11-9-21-7-4-5-8-21/h6,10H,4-5,7-9,11H2,1-3H3,(H2,19,20,22)
INCHIAUX=BWMMRMDCODVQBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215180
SCANS=3697
23.175707	90.142448
34.271633	19.932671
36.873352	47.814194
39.02393	303.917847
39.027935	73.566994
41.027023	114.186356
41.039238	422.999084
42.034019	945.445984
42.043163	133.759094
43.042	1455.008179
43.055218	50.455513
53.038536	306.435944
54.035229	51.965626
55.054726	6707.859863
56.04987	21514.710938
56.469547	21.135759
57.046112	142.44072
57.07291	99.303505
58.066189	938.85144
58.072556	20.971701
67.053978	138.653091
68.049858	91.520622
69.070328	4146.283203
69.084312	68.391541
70.065262	22793.224609
70.074738	280.369415
70.136101	23.126032
70.171234	56.04974
71.084671	42.401775
71.66391	22.22014
79.021767	69.112053
81.070518	261.064636
82.064667	90.425476
84.000565	59.590794
84.0811	21791.117188
84.090668	186.158783
84.937798	37.221024
85.077766	115.45031
89.474693	64.434921
91.054039	77.19342
93.546959	31.862543
94.040184	102.196594
96.080757	2827.398926
98.007843	56.111668
98.021675	78.694946
98.037804	50.972607
98.060715	97.092438
98.068253	53.08321
98.079529	18.572304
98.096992	137430.6875
98.108322	3388.863281
98.184959	21.268856
98.384216	359.711548
98.390289	376.542023
98.639137	26.525723
98.782806	19.997721
98.79174	45.330952
98.845291	65.181427
98.893059	39.199947
98.950363	41.02
98.989182	41.529686
99.035645	32.179363
99.093147	209.662796
99.212563	32.119488
99.296585	19.77692
99.31002	23.986532
99.430466	18.318836
99.50634	30.271347
100.221893	24.329079
107.049568	69.36367
113.058929	37.518486
131.050293	56.234699
132.044846	146.793869
135.04451	200.326614
137.046967	50.636326
148.03833	70.555367
150.053253	102.974457
163.04187	87.571297
164.030991	120.192696
164.039398	33.777439
178.049652	49.3083
188.035446	43.834717
190.049622	203.79184
191.021362	214.352982
191.058334	61.275642
193.03389	135.545364
204.065445	87.552933
206.046585	318.486176
206.080963	46.96685
207.085007	100.322578
208.058319	105.765869
208.068558	44.190624
209.067078	176.415192
221.066299	193.039062
231.051666	66.821396
232.059326	261.278015
233.062759	115.764648
234.039886	1064.982666
236.092072	211.642426
247.04686	97.967369
262.071594	330.743713
276.145386	54.521805
277.116486	244.775665
292.143036	87.275146
303.094543	344.237
307.16394	1686.005371
318.121582	620.121826
333.144073	9626.270508
362.23941	269.838715
363.243134	187.617249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215181
PEPMASS=350.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitomycin A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(C)C(=O)C2=C(C1=O)C(COC(N)=O)C1(OC)C3NC3CN21
INCHI=InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)
INCHIAUX=HYFMSAFINFJTFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215181
SCANS=3698
43.018608	50.021809
54.034073	33.985893
71.048637	24.165421
79.054466	65.676216
83.012276	119.158089
86.061066	42.305523
91.054115	49.140244
116.049362	108.676689
118.065804	122.120461
127.054192	24.120922
128.059128	91.600311
130.051132	46.81266
130.065842	240.913849
131.059875	98.179657
131.072098	255.162689
134.063217	42.713196
142.066818	83.43396
143.058136	44.389137
147.068329	87.639282
154.066437	42.369663
156.067276	291.806152
156.08197	48.186104
157.076569	710.397522
159.055908	180.190598
159.066437	83.357681
161.049805	69.274384
168.06871	61.009048
169.074127	113.495674
171.06897	48.68911
171.092834	167.857605
175.063736	72.837814
182.086411	77.336838
183.067856	72.50087
184.062592	119.817451
185.08165	62.153927
186.079803	213.893448
188.067749	68.181549
189.077652	173.960281
197.070145	124.990784
199.086823	810.072144
199.10524	46.130562
200.073685	109.200844
201.103455	133.809235
202.088211	71.44989
211.083893	88.070244
213.065048	219.852997
214.07399	781.742554
214.083496	32.893059
218.079834	70.403854
226.073334	92.468948
227.080887	932.512817
228.066956	50.942112
228.088715	2438.693359
230.078415	132.707382
230.094254	57.853851
239.080002	324.675354
242.069412	892.749634
244.085037	533.589294
246.078354	185.16922
249.144699	67.959641
255.076706	2462.944092
257.091644	1464.59436
289.117706	116.632935
293.13858	40.27821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215182
PEPMASS=326.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150493-34-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(ccc(C(F)(F)F)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C15H11ClF3N3/c16-11-4-1-9(2-5-11)8-22-13-6-3-10(15(17,18)19)7-12(13)21-14(22)20/h1-7H,8H2,(H2,20,21)
INCHIAUX=GXQCVUZORDAARJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215182
SCANS=3699
43.020241	78.60598
55.054707	42.482643
55.085857	28.361357
72.984138	39.348133
79.054688	88.459358
80.947853	67.305244
89.038788	4059.717529
89.050941	34.637257
90.053589	60.891514
97.065903	41.880173
98.999657	1771.030518
105.069115	42.419724
121.103645	48.787678
124.978561	66.586861
125.000801	76.921631
125.015396	55172.035156
125.028801	260.176208
125.112038	25.765087
125.339302	44.944862
125.500282	11.2585
125.692863	11.549717
125.71357	18.631262
125.835114	19.579762
125.876465	38.380215
126.028542	142.688126
126.03511	72.365646
126.114113	13.878831
126.32428	12.512652
126.451706	10.382994
126.511978	16.441216
126.89016	19.245173
127.012283	2987.610596
214.05867	57.550594
326.06546	86.334045
327.067169	115.424568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215183
PEPMASS=286.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=probenecid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
INCHI=InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
INCHIAUX=DBABZHXKTCFAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215183
SCANS=3700
39.023506	79.291222
41.039463	271.736481
43.01852	128.877014
43.054844	233.666107
44.049633	134.953186
58.06525	278.754211
65.038589	1927.599243
65.045662	55.022415
72.080963	3397.149414
72.089134	41.986004
93.033539	253.096924
100.112015	149.009903
121.028114	1203.85437
121.036728	142.627655
123.044022	74.482506
139.038544	89.40332
149.034622	476.880615
184.990875	585.738098
202.01503	282.196259
244.062195	52.530914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215184
PEPMASS=580.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=QJ6KY7R5SS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C)c1nc2c(cc(C(=O)N(CC(C)C)CC(O)C(Cc3ccccc3)NC(=O)OCc3cncs3)cc2)o1
INCHI=InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)
INCHIAUX=RGTBBKSFLZZHLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215184
SCANS=3701
86.097343	70.907028
98.005363	739.502075
98.010597	48.488583
98.01886	13.909313
100.111687	80.907089
119.059441	26.772186
120.079552	17.215055
123.081993	33.971966
129.070007	65.076736
139.075912	42.319992
146.097549	46.740673
147.055786	61.969582
147.0923	1413.684448
175.049164	376.57785
175.085724	273.283356
189.101486	62.979733
202.155609	80.757065
203.00946	12.752882
203.081482	11704.775391
203.091782	160.369766
203.101349	33.560352
203.109253	11.83655
221.093582	26.360086
237.10733	16.398624
261.163849	64.746391
274.102417	36.589317
300.073883	35.504993
300.079803	151.534332
360.176544	34.97995
581.256165	25.888777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215185
PEPMASS=382.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=celecoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215185
SCANS=3702
75.022858	100.279739
77.038017	156.271927
91.054207	163.856827
95.086609	52.399422
115.052475	148.323257
118.064766	110.965843
131.07402	109.320656
160.056885	31.122375
208.110626	100.565758
282.09552	207.878784
301.090942	199.097687
342.071167	54.529873
362.075012	836.913818
364.072479	82.703369
382.083588	1688.623779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215186
PEPMASS=358.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=551936-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)
INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215186
SCANS=3703
39.023594	36.474384
41.039253	197.275879
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53.038322	47.803432
55.018692	37.692451
55.054653	3763.94751
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76.039497	698.953125
76.635719	35.845066
83.086014	6138.466309
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84.491646	13.452993
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102.055054	1283.512451
102.902328	17.190992
109.101402	938.401367
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127.101997	14.528472
130.049347	60.404415
141.064819	40.285892
159.075211	121.943321
169.062164	51.171879
187.071442	2174.355225
205.082153	57.101082
210.147949	65.067818
255.170517	493.27533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215187
PEPMASS=585.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sampatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCC1)C(=O)O
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INCHIAUX=LPUDGHQMOAHMMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215187
SCANS=3704
44.049755	91.283981
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198.125015	69.912895
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297.126617	621.852112
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316.15448	393.320007
325.12146	347.046936
326.137329	1110.96582
329.152557	818.579712
330.188324	105.6157
332.150726	184.835861
340.169189	379.937347
341.1539	800.610291
343.13208	62.78104
343.148621	163.789856
343.165619	70.682327
344.149384	357.253754
344.171967	96.7658
358.179321	7474.154297
359.163544	386.998444
360.174896	353.813141
361.176331	423.609924
362.159088	138.548569
363.165771	74.484436
368.168396	68.164841
370.145844	135.691528
376.189972	2416.475098
379.187164	874.705322
381.193939	62.334881
386.174103	3245.287842
387.160461	511.454498
387.198334	60.651062
403.201019	1004.250854
404.184875	12374.511719
422.194153	121.444336
422.199158	123.940239
521.243042	947.292358
522.228699	1184.750854
524.218689	110.639549
539.253418	3178.179443
541.247375	78.568008
549.235352	255.678452
549.240723	189.742798
567.247681	1401.362183
568.240234	61.977985
568.247009	116.958221
585.259155	3963.203613
585.292358	96.161301
607.239807	197.264481
609.236877	72.398674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215189
PEPMASS=424.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL353985 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1
INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215189
SCANS=3706
42.034519	580.337585
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70.065399	980.802002
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91.054222	1841.419312
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103.05468	2663.283447
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107.049294	1952.821289
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120.056412	1541.887939
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122.047462	306.608917
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131.048187	210.882614
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165.116043	13.0
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201.033203	1666.435181
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215.04834	4541.064453
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222.148788	4087.649902
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229.063721	2738.809814
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241.064087	446.569458
272.106384	4574.87207
424.189514	3583.255127
1184.943481	10.341159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215190
PEPMASS=446.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL353985 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCOc2c(N)cc(NS(C)(=O)=O)cc2)cc1
INCHI=InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
INCHIAUX=ZOQHJQODUHVVEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215190
SCANS=3707
73.047737	172.513947
150.06781	243.511292
165.090912	393.345947
222.150955	212.350372
446.17157	187.217621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215191
PEPMASS=380.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=551936-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)
INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215191
SCANS=3708
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231.047913	99.0
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1183.084351	11.0
1199.890503	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215192
PEPMASS=542.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saracatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1
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INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215192
SCANS=3709
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128.601791	11.53239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215193
PEPMASS=361.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215193
SCANS=3710
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186.061417	31.845388
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201.080048	21.053316
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214.090729	35.755871
215.096603	30.177399
217.041245	46.356258
242.050171	49.575695
257.072876	299.392395
271.087708	38.422195
283.088013	407.896179
284.096191	46.436226
299.117676	117.982277
301.097321	323.680878
325.125946	23.059742
325.133667	171.740509
343.125549	33.975285
343.14505	18983.251953
343.158112	52.401234
343.16452	93.097389
343.169678	23.678629
343.316101	11.263166
344.152832	50.065479
344.167786	61.677959
344.262207	11.777464
344.29834	14.271213
344.589844	13.696777
345.144012	31.927187
361.154266	939.203186
361.159576	93.39473
362.239166	17.399931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215194
PEPMASS=294.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binedaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
INCHI=InChI=1S/C19H23N3/c1-20(2)13-14-21(3)22-15-18(16-9-5-4-6-10-16)17-11-7-8-12-19(17)22/h4-12,15H,13-14H2,1-3H3
INCHIAUX=SXYFFMXPDDGOEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215194
SCANS=3711
42.034836	116.414124
44.050575	93.6987
56.050541	74.352058
58.065369	6268.764648
58.072739	178.114395
58.479465	32.458332
59.073368	901.550964
60.079334	99.910576
72.058945	24.671066
72.081039	366.645966
101.107971	149.877533
128.048965	128.08989
152.060883	87.446045
165.069305	991.086182
190.065353	103.032532
192.080261	2465.927002
192.100647	32.89642
206.094498	33.562695
222.114243	52.741524
249.139954	123.078087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215195
PEPMASS=492.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 353433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c2ccccc21
INCHI=InChI=1S/C29H41N5O2/c1-19(2)34-25-6-4-3-5-24(25)26(32-34)27(35)30-9-12-33-10-7-23(8-11-33)31-28(36)29-16-20-13-21(17-29)15-22(14-20)18-29/h3-6,19-23H,7-18H2,1-2H3,(H,30,35)(H,31,36)
INCHIAUX=QEZYDSSGVBTNBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215195
SCANS=3712
43.054352	33.921402
44.051205	158.977097
45.034874	42.560719
55.054214	41.826687
67.054482	159.922562
77.040367	44.107277
79.054329	342.229889
81.068909	105.773605
84.080307	84.091522
89.040565	37.094154
90.03331	56.427582
91.054459	52.68729
93.070572	500.957489
107.085243	385.052399
110.097664	125.90065
116.046631	30.465977
117.045868	70.184639
125.106583	53.703629
127.123077	164.887161
135.11673	6489.724121
135.128265	52.912521
144.055756	2352.616455
145.039642	2722.933105
145.969543	12.217686
160.074768	56.598133
186.08876	35.551853
186.101593	944.732117
187.086441	1388.221436
187.090851	12.870454
187.095871	40.969131
188.08165	2589.121582
230.114655	12.576191
230.128616	23997.992188
230.146454	192.337845
230.568314	18.255222
230.57785	16.184858
230.956345	10.780981
231.120422	57.869648
231.169617	11.440355
231.188858	14.409081
231.206177	28.923676
231.313034	11.915687
231.387894	27.048691
232.036758	11.573689
246.184647	267.035675
259.156006	21.368937
263.211639	457.708679
264.225922	36.831882
289.22757	851.716858
289.240265	32.457386
290.235382	206.909409
311.188538	91.929115
313.202484	671.307434
464.335297	51.848057
474.324463	77.163872
492.076385	29.01869
492.118103	14.194744
492.333527	21190.603516
492.355438	128.547974
492.365448	49.371826
492.518066	34.243061
492.834381	18.477667
493.289276	54.090561
493.320068	30.513252
493.365479	19.774281
493.37323	51.63271
493.842926	11.610028
493.900574	10.389096
494.363037	73.767349
494.475128	20.807047
494.728638	14.818656
495.021637	14.221711
495.353668	22.578806
495.710266	18.259594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215196
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nateglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
INCHIAUX=OELFLUMRDSZNSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215196
SCANS=3713
39.023804	554.552917
41.038971	1453.163818
41.041714	106.936256
55.054577	3153.686035
57.070278	780.558655
67.054321	180.267929
69.070145	11826.257812
69.082153	39.422386
69.260216	16.589983
69.713203	19.593019
77.038269	180.760635
79.054497	198.540085
81.070015	148.236526
83.085411	3005.840576
91.054512	65.112923
93.06926	213.573288
103.055992	736.492615
104.728096	18.424582
105.070076	77.885017
107.048111	161.471756
120.080574	6206.279297
120.092361	94.240379
125.131912	516.184387
131.049149	115.00032
149.060699	77.958954
166.087143	411.289337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215197
PEPMASS=340.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nateglinide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1
INCHI=InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
INCHIAUX=OELFLUMRDSZNSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215197
SCANS=3714
31.305264	11.0
31.696648	11.0
34.20248	11.0
36.96006	11.0
127.763313	11.0
195.681824	11.0
198.929214	11.0
233.151154	11.0
304.115265	11.0
430.667999	11.0
437.776459	11.0
453.51825	11.0
541.122131	11.0
581.965881	11.0
764.832947	11.0
1136.932983	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215198
PEPMASS=440.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR194738 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC=CC#CC(C)(C)C)Cc1cc(OCC(C)(C)OCc2cscc2)ccc1
INCHI=InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3
INCHIAUX=FQZFIVOMFHKBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215198
SCANS=3715
39.02367	311.044006
41.039371	970.314026
43.018017	323.066742
43.054558	1178.259521
45.043209	23.416641
51.023529	380.309204
53.039406	234.115234
55.054783	4381.454102
56.04982	199.801559
57.070171	776.179016
58.065384	1962.498535
58.995937	185.998505
65.038788	242.383423
67.05442	1379.827637
69.069778	593.221497
77.038948	48750.203125
77.049507	637.21405
79.054443	27069.466797
79.064629	199.459152
79.832779	96.947021
80.064507	570.625183
80.071487	60.93026
81.070206	2232.028564
83.049324	149.07872
83.085732	510.1745
85.010834	352.772827
90.04538	133.853043
91.054199	47496.222656
91.06562	413.985046
91.337517	50.827297
91.595871	18.537863
93.070122	59716.757812
93.081635	420.677338
93.092453	67.542099
93.68573	43.486382
93.768921	25.146961
93.848465	29.806046
95.04937	2082.736816
95.085831	408.21521
95.311356	27.877283
97.010811	27095.15625
97.021904	265.11673
98.004608	26.951511
99.006416	402.400177
99.02533	92.316673
102.048042	80.974258
103.054604	7320.771484
103.064354	48.193954
105.04496	2116.009033
105.069717	26815.824219
105.879631	19.02574
107.049347	5955.754883
107.084511	1363.222412
109.0653	234.321152
109.101242	66.245438
110.992218	21.46513
111.026443	1068.135254
113.004829	495.933563
115.054085	589.86554
117.069702	624.324463
119.049377	284.622864
119.074524	129.559113
119.085556	5191.112793
121.065689	458.312195
121.101089	3603.871338
122.059967	1252.803711
127.020554	482.909332
128.061096	738.359619
130.079376	339.375671
131.04895	1217.754028
131.056229	119.913223
133.064651	528.739624
133.102005	841.135315
135.026062	645.460938
141.069962	247.260712
143.085373	662.095825
145.06488	1087.117432
145.099411	894.881958
147.027603	581.065979
150.09166	3472.193848
157.066132	1160.896973
159.024841	43.66058
159.080368	477.866821
161.096359	4983.649902
164.143829	989.341248
165.068436	151.612091
166.074921	94.559113
168.093262	156.607605
169.064774	1084.628662
173.042892	439.768341
173.095703	829.595154
175.056854	673.647888
175.111069	130.343903
177.074631	161.239456
177.0905	3462.797852
179.106888	453.113739
181.064224	288.819824
183.028061	166.557617
183.081833	215.604614
184.089813	108.121223
185.041901	191.800064
185.095276	484.21521
187.05719	105.366653
187.110519	441.374451
189.036896	425.96228
189.074417	82.975754
189.116638	222.449585
195.081955	165.533371
201.037186	1962.469116
202.082214	73.780304
203.052307	2068.896729
204.138153	2494.918945
206.155029	282.186462
209.09433	304.621368
211.059097	89.757553
212.119598	189.01976
213.039703	80.266685
215.05191	474.76535
215.089432	44.778809
220.133408	335.869812
223.110733	340.841064
226.134491	331.427429
232.086349	123.292427
257.100464	1051.458252
267.08316	311.575867
268.167694	44.0
275.109131	245.065262
286.177338	109.049988
308.121735	72.487877
318.151917	4592.057129
321.129456	107.365158
440.260345	848.507935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215199
PEPMASS=339.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABX-464 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215199
SCANS=3716
51.027237	154.559509
75.0233	207.438461
80.049721	674.317566
83.029289	91.23381
89.038582	1860.146484
95.030006	201.119019
100.017693	325.018829
100.028297	106.906067
108.044113	5323.344727
108.055244	99.79332
111.00209	97.327736
116.049446	4639.594238
117.068443	90.125298
125.014168	93.732788
126.033806	4029.335693
127.041718	7284.195312
135.000717	134.962357
142.051147	1577.794556
144.041214	225.58197
149.019043	126.933197
150.010468	411.183807
154.040482	2621.770996
162.010422	35077.835938
162.023407	365.700256
163.005554	389.048157
163.712921	44.906071
164.00737	2209.792236
176.032303	293.484406
177.020844	190.939468
177.040283	1102.201294
180.020615	1291.170898
206.082458	251.298584
217.075974	411.014771
218.083969	1249.35791
226.042511	226.01947
235.083359	161.602783
242.061829	944.167358
253.05278	3630.182617
253.062866	263.665985
270.055908	1499.516479
303.072693	1895.092407
339.007324	88.872673
339.050079	142460.140625
339.07251	7492.491699
339.595978	345.467804
340.583527	46.507584
340.667755	64.279755
340.708435	47.340286
341.067535	294.233093
341.250366	22.167006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215200
PEPMASS=385.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215200
SCANS=3717
38.96381	35.330421
43.018322	36.147076
59.061558	15.657939
80.023903	20.858175
80.948151	15.876753
95.047318	21.558111
121.063019	37.666615
123.042061	111.06031
123.081337	14.411234
125.021324	15.101307
137.057022	19.852221
163.07428	18.087149
164.082489	11.898081
165.05217	13.105638
181.08316	32.859909
183.061935	35.207432
197.077972	22.496305
209.078537	16.161623
237.108627	15.764045
253.102386	12.471587
255.120163	76.942024
383.168121	11.753561
383.205536	19.268253
385.184082	13.759599
387.198334	11.051201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215201
PEPMASS=381.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arpromidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1
INCHI=InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
INCHIAUX=KZZIVOLMJPSDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215201
SCANS=3718
54.034763	131.777847
55.055069	238.786072
81.044823	2492.981445
82.065498	261.473877
89.037758	61.653229
91.054848	189.684418
92.049835	318.576782
109.044136	1377.922852
109.075874	18755.597656
117.057434	439.709778
118.065071	1608.562378
121.04361	106.240196
126.102982	1509.950562
151.097549	269.443207
185.062988	1250.666016
186.071304	4076.21582
198.072083	48.389931
213.094482	72.172157
213.932144	43.065456
214.089828	171.184082
214.102493	35023.207031
214.118256	66.974571
214.283752	17.007261
214.757629	10.855531
214.848557	31.188896
214.918777	47.201885
214.983261	21.200546
215.32074	18.908848
215.628525	10.852186
231.132629	177.021286
381.220551	888.033386
381.24292	88.211906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215202
PEPMASS=474.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18231355 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O
INCHI=InChI=1S/C16H20N5O10P/c17-14-11(15(24)18-5-8-1-3-9(4-2-8)21(25)26)19-7-20(14)16-13(23)12(22)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,22-23H,5-6,17H2,(H,18,24)(H2,27,28,29)
INCHIAUX=OUEBBIUZRQCBPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215202
SCANS=3719
69.033302	582.731445
78.046791	143.374496
82.039925	205.843658
84.055458	111.338501
94.040443	151.984528
96.056274	242.49086
97.028122	6531.741699
97.039337	102.719757
110.034805	22031.792969
110.043724	128.829758
110.749054	13.89789
122.037628	169.920471
124.050598	391.007538
128.045074	765.33136
136.050461	140.5896
150.069901	26.142103
152.045593	255.222412
164.044846	233.428024
188.045715	452.926575
206.056046	356.878937
224.065079	192.750565
262.094666	859.256226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215203
PEPMASS=405.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retelliptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3
INCHI=InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)
INCHIAUX=PAVKBQLPQCDVNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215203
SCANS=3720
289.157715	174.591461
317.151062	85.277306
332.17627	1689.567261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215204
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl 36378 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C23H32N2O6/c1-3-30-23(29)18(10-6-9-17-14-16-8-4-5-12-20(16)31-17)24-15(2)21(26)25-13-7-11-19(25)22(27)28/h4-5,8,12,15,17-19,24H,3,6-7,9-11,13-14H2,1-2H3,(H,27,28)
INCHIAUX=HTBXOXWJOIKINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215204
SCANS=3721
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91.054451	1661.641602
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155.085144	84.284462
156.102371	22.955822
157.06813	66.960213
159.082581	41.266804
161.095398	33.894291
170.117188	207.604233
171.080063	284.151215
173.095947	646.654968
173.105255	28.642338
184.131775	68.50219
190.122665	561.092896
195.088303	14.366968
199.076874	16.775089
199.109924	10.955573
200.112366	36.617508
201.088806	47.6311
216.137955	5080.443848
216.148773	64.036072
216.159302	13.425365
216.168091	15.633754
217.405777	15.296125
218.152817	48.064224
262.145142	301.221802
262.177063	28.490007
263.15094	19.027355
290.162689	53.642368
290.174896	5744.833496
290.198303	54.624172
291.1828	17.632788
359.19574	453.833344
359.202179	56.837097
433.233368	17.434719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215205
PEPMASS=411.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1
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INCHIAUX=LLDXOPKUNJTIRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215205
SCANS=3722
41.025974	27.319946
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115.054558	960.658447
116.048019	217.977554
117.057281	1035.511353
117.069656	1304.812378
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119.072723	1370.894531
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167.071503	92.583183
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168.058411	127.232658
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180.057571	6455.476074
180.089645	22.206116
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182.05394	1239.287231
182.067184	78.216263
182.260086	15.279537
192.082886	102.660172
193.085892	127.126831
194.096497	1657.687866
194.104782	132.77478
196.111908	1635.947021
196.470993	46.938488
197.117737	64.540596
198.068069	687.933716
200.06604	148.555557
204.07692	64.578659
204.085129	81.442535
212.07045	93.456497
217.079391	32.11573
220.075851	465.523132
222.090851	419.001099
222.118576	75.128143
224.072723	76.433151
226.085953	246.106567
238.07814	36.447887
238.086533	500.371735
240.101822	14988.955078
240.110901	53.688171
240.118027	121.062103
240.217743	29.459423
240.860352	21.63879
241.071014	13.603142
241.321182	11.841312
254.103302	134.499878
350.096619	33.547611
376.107574	68.649216
393.139221	29.894745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215206
PEPMASS=384.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafronyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
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INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215206
SCANS=3723
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216.093445	250.344788
219.119202	140.288589
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221.096191	140.851303
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249.12767	3610.38916
250.153351	16.871084
267.138031	1123.761475
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268.146637	68.305885
311.164612	438.178955
311.174133	52.701313
384.252319	183.912659
384.256439	140.219345
384.276245	13.064934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215207
PEPMASS=363.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revaprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1
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INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215207
SCANS=3724
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363.173645	52.152477
363.198059	38559.023438
363.221924	187.674866
364.223511	88.098389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215208
PEPMASS=374.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103253-15-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2
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INCHIAUX=JLPYLHLUHJOPNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215208
SCANS=3725
89.03849	1818.403442
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230.096451	157.099014
249.117676	357.52124
251.107788	99.668633
286.079224	2229.114502
328.128326	208.240509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215209
PEPMASS=398.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2L5SGH4CVS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1
INCHI=InChI=1S/C22H31N5O2/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)
INCHIAUX=MNIPVWNHCWNYRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215209
SCANS=3726
41.039318	174.140228
42.033764	269.268829
51.023819	161.898026
58.064991	1786.158203
68.050064	72.659485
70.064995	2670.82251
70.069397	175.808121
72.044762	143.443832
72.081078	254.265076
77.03788	103.252411
78.033554	1144.401123
80.049171	49.455605
82.066589	81.632004
83.06958	136.468918
84.081367	151.90889
92.049477	231.576462
93.056404	157.455872
96.044632	114.186172
96.079369	126.881355
98.082916	251.22757
105.044022	743.998413
106.028595	3596.301758
106.065041	560.98761
107.061996	79.97023
108.044861	220.689713
116.049171	378.744568
118.06459	257.693939
119.061348	176.870071
119.074463	90.90937
120.044472	410.229309
121.038422	88.838936
121.04377	127.471298
121.064415	287.962677
122.023636	336.290833
124.039917	1055.363281
131.06012	240.274567
132.064697	105.523567
133.039566	21105.820312
133.053711	360.67804
133.075882	2322.635986
133.317215	36.942738
134.016373	13.249316
134.059708	612.599915
134.081955	58.901928
134.096191	85.454109
135.055817	1039.234497
135.067307	81.983604
136.076538	187.882019
140.034256	92.245811
143.061325	54.797482
146.059082	70.189011
150.091309	241.272034
151.049866	401.876129
151.08844	40.08062
159.065704	42.511005
159.090652	339.769531
161.027252	46.843452
161.050232	79.2994
161.056351	71.477203
161.071091	73446.59375
161.084732	1020.972595
161.262405	37.409348
161.440079	84.602478
161.447968	77.483078
161.694672	14.631823
161.784561	35.028908
161.99736	26.162558
162.036774	32.327103
162.060516	124.544952
162.091522	747.039368
162.172821	15.640474
162.239334	30.021452
162.254822	14.494703
162.290512	33.729176
162.45546	20.92742
163.086823	1133.062378
174.090073	86.851868
175.086258	162.682922
178.09758	958.927673
178.108871	64.261826
179.080841	487.604065
189.10289	90.947189
190.10936	2255.737793
190.122849	110.93338
203.118164	61.693905
205.133453	1935.299805
206.028915	21.849092
206.128571	33403.769531
206.145294	58.014179
206.83963	17.131983
231.149536	270.694061
233.16452	1505.25415
234.361832	12.127443
353.195221	38.799755
398.255005	1195.558105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215210
PEPMASS=481.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162110 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H32N4O6S/c23-22(24)33-12-8-3-1-2-7-11-18(27)25-16(14-19(28)29)20(30)26-17(21(31)32)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H3,23,24)(H,25,27)(H,26,30)(H,28,29)(H,31,32)
INCHIAUX=RGWPXFSVDDQSJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215210
SCANS=3727
41.04047	177.22084
43.01823	486.545258
43.02887	128.367035
44.049438	443.950226
46.029175	103.329185
55.017765	494.273193
55.054337	5957.505371
55.06451	91.518921
56.049343	86.778641
59.990719	791.677063
67.054199	245.170547
69.033203	65.290825
69.070267	964.955444
70.028915	9530.338867
77.016632	8000.324707
77.026161	99.278381
77.040527	148.031616
78.01461	200.994827
79.054138	930.804565
81.06958	674.226624
83.050766	204.632446
83.084892	670.074097
88.039307	12082.12793
88.049812	86.962158
88.438461	28.031622
88.726082	28.689995
88.780602	19.639191
91.054222	1056.729736
95.085144	245.720581
97.100975	5008.265625
98.097488	159.537582
99.026588	90.050804
103.05349	1212.361816
105.069473	156.778122
107.049217	521.449951
107.085609	315.685333
113.041405	286.974091
115.055878	86.905136
116.034508	377.510986
119.072456	120.474861
120.08091	19497.265625
120.398216	30.354588
120.716248	49.942974
123.104668	184.942978
124.111496	614.106812
125.09523	944.718506
129.072998	465.002502
130.06633	556.671326
131.050171	482.930023
131.087158	83.310005
134.0448	1465.839111
141.074097	303.423523
142.122696	259.012451
145.065979	116.689995
147.091904	90.84137
149.059143	489.524109
156.084488	972.656372
157.075775	180.752716
158.057281	108.968376
158.101013	97.031624
159.083664	1660.840576
166.076401	126.202698
166.086212	8089.995605
166.098663	55.917572
172.07518	517.08136
175.086929	1224.772095
182.059143	167.81134
184.078873	3189.875488
185.110397	790.000183
186.131699	115.715401
190.105728	124.031624
200.071121	1107.084961
200.121216	905.999451
201.106049	3292.686523
202.089569	227.531357
202.127518	256.421051
212.1259	407.821136
213.105942	116.753242
217.096848	454.847595
218.079361	134.468643
218.134476	367.621918
219.116898	809.206604
221.090942	902.447388
228.065094	113.575943
228.105881	336.414612
235.106995	2158.161621
240.12265	268.950226
244.147415	240.652145
245.093414	230.20787
246.075729	1028.734375
246.112717	79.822708
253.099686	4253.70166
254.094864	119.583916
261.130737	106.86055
263.10257	618.950623
271.111145	1866.469482
274.110626	812.080872
281.11264	2298.200439
282.108276	109.107826
299.106476	2322.678223
316.132263	3962.733643
317.117065	216.703064
334.143188	5611.50293
334.161469	99.031624
400.170227	244.004807
435.209045	221.950241
481.211456	2777.044434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215211
PEPMASS=410.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balovaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
INCHIAUX=GMPZPHGHNDMRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215211
SCANS=3728
44.049774	511.496094
67.053696	101.315445
78.033302	523.702942
79.053818	545.98291
81.069901	852.497253
91.054588	102.673531
96.044502	2710.658203
108.079987	84.20977
120.066513	72.888763
125.337585	39.336189
131.072128	100.731514
138.010162	265.178955
139.032822	80.50666
150.009033	63.173698
157.064606	114.017509
165.020996	3254.590576
167.018326	231.598236
176.025772	67.949806
180.040909	65.180206
191.039352	99.525948
192.031769	136.921051
193.051086	126.985481
204.031265	253.469589
206.029053	65.310638
208.06366	194.68132
210.058685	43.679321
216.029724	91.455536
218.047592	240.840515
234.068268	93.646637
261.089996	1527.876343
270.079865	342.821167
272.076874	90.378189
272.096619	760.801331
274.088806	158.508194
284.09491	141.664948
288.125793	59.588104
315.13681	24521.597656
315.15506	65.494286
316.153809	49.962864
316.268311	13.66208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215212
PEPMASS=443.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215212
SCANS=3729
55.054768	192.702515
67.055008	63.357929
77.04097	174.405807
79.054588	109.351646
83.048767	97.08477
91.05294	215.963104
93.069733	126.066719
97.064316	150.981949
98.984711	68.503143
105.068321	235.295914
107.085381	126.121666
110.983574	193.726837
119.084541	300.642059
121.064636	312.582428
123.079842	187.404037
131.08577	168.660919
145.100784	302.804535
158.107452	76.097336
163.113464	83.175827
181.102325	138.278656
183.115982	67.993721
197.132202	117.266876
223.146896	117.218208
225.12851	143.87912
241.158188	179.333603
267.173523	197.824173
299.200073	143.138931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215213
PEPMASS=465.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215213
SCANS=3730
20.735466	11.0
31.978069	11.0
40.331196	11.0
47.21307	11.0
55.054337	69.0
69.070297	95.0
92.478233	11.0
120.965858	123.0
135.119492	11.0
176.469894	11.0
179.10434	109.0
205.237793	11.0
242.132431	11.0
268.319244	11.0
269.400879	11.0
274.289886	20.0
287.503143	11.0
291.088135	113.0
326.145325	91.0
349.087463	11.0
367.188904	163.0
369.142914	27.0
389.181976	72.0
429.142578	88.0
438.346741	11.0
447.150513	66.0
455.022797	11.0
465.16568	438.0
468.944122	11.0
491.395538	11.0
512.777405	11.0
517.296997	11.0
726.16156	11.0
749.144409	11.0
809.552734	11.0
878.902588	11.0
881.773132	11.0
987.717407	11.0
1118.206055	11.0
1269.873047	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215215
PEPMASS=446.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cerdulatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215215
SCANS=3732
42.034466	116.0
56.050453	363.0
56.73695	11.0
58.064888	98.0
68.376335	11.0
80.050575	126.0
82.052734	95.0
82.062691	22.0
92.048271	100.0
94.06179	141.0
105.042831	74.0
107.04673	120.0
109.076118	74.0
112.794716	11.0
119.07489	84.0
120.069283	126.0
120.988319	38.0
121.052246	95.0
129.044189	89.0
131.219223	17.0
132.080612	105.0
136.044861	142.0
147.092499	94.0
160.085983	92.0
174.981277	103.0
175.110107	97.0
179.735458	58.0
185.080765	76.0
197.259491	36.0
198.089767	84.0
213.007355	58.0
226.734406	76.0
229.921646	12.0
239.091904	682.0
241.185104	22.0
252.121536	93.0
265.105347	92.0
265.125793	69.0
266.132721	144.205917
266.140594	703.8974
269.462738	13.0
278.121704	92.0
279.112671	59.0
280.122345	201.0
280.150085	117.0
281.128479	835.0
281.136749	133.0
282.705811	44.0
293.120148	103.0
293.128204	104.0
293.152405	75.0
294.13327	4239.429199
294.150909	88.0
294.460785	65.0
296.307129	47.0
297.137695	70.0
297.14975	224.272324
305.125885	93.0
307.16922	122.0
308.164948	203.0
308.174957	1025.382446
309.185944	66.0
310.136688	83.0
311.163452	518.125
321.146057	339.0
322.020142	71.0
325.178833	90.0
334.813507	61.0
335.164215	81.0
336.168793	5305.962402
336.179413	282.037476
337.324188	32.0
337.459778	12.0
338.193024	102.0
346.135773	107.0
347.920532	63.0
352.178406	105.0
353.027771	23.0
353.195038	1036.728027
361.141876	138.0
362.136444	97.0
365.209473	12.0
374.125305	358.0
375.16626	22.0
386.154541	109.0
389.133087	124.0
390.338531	48.0
400.123901	90.0
401.137146	163.0
401.15567	94.442619
401.174286	1177.528198
401.195953	12.0
415.147522	111.0
415.797394	86.0
429.142334	74.0
429.169647	4133.066895
430.027771	18.0
430.162384	254.949844
432.2388	17.0
444.166504	41.0
446.196442	4068.396484
447.223602	76.0
447.522583	31.0
448.989014	50.0
451.932404	11.0
622.796143	11.0
629.449646	27.0
713.885071	58.0
772.590088	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215216
PEPMASS=346.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215216
SCANS=3733
44.049721	589.883179
45.033695	260.097229
46.243767	24.324539
56.051121	85.468864
57.033733	227.079895
59.012997	109.302475
65.039268	158.653473
67.053688	57.230858
69.03376	102.108147
70.065742	53.00436
75.04332	54.362244
77.006081	23.166237
77.038498	2855.746582
77.046776	76.978027
78.046753	409.854858
79.054184	4978.663086
80.041199	60.502388
82.041779	37.499313
86.060089	405.04129
89.040627	45.397057
90.046715	393.477173
91.054199	3169.727539
91.063919	16.196594
92.025208	61.614944
92.06147	547.972839
92.068947	53.470348
92.079918	20.673988
93.031273	61.820526
93.069618	600.281128
94.041145	372.753387
102.046196	109.336716
103.054321	5143.919922
103.069794	62.838669
105.033569	322.751801
105.04557	41.043385
105.069916	8908.904297
105.081223	139.485825
105.088821	66.666512
105.310211	23.219732
107.049484	4142.117188
107.067856	74.685516
107.086067	73.496513
109.065224	311.580597
115.053345	163.029831
116.061905	44.348072
117.071167	106.001389
118.041428	2199.67334
118.049767	40.60841
119.049179	2839.982178
119.06131	55.07206
119.086426	512.834351
120.767822	10.980047
121.064926	5126.738281
121.071434	61.047573
121.082291	52.911491
122.036133	149.826736
122.062469	27.37051
123.043015	87.783035
124.052208	173.780609
131.048752	1052.757446
133.029617	125.883553
133.065018	4543.350098
133.074905	252.762527
134.072662	7668.433594
134.084564	45.732502
135.044037	6154.009766
135.05986	118.109505
135.097931	31.427042
136.060303	56.818497
137.096329	202.571121
138.066879	63.651279
147.069077	20.939318
147.079971	398.175507
149.059143	814.353027
149.068008	115.454247
150.067535	17332.839844
150.082062	212.867172
150.934631	14.196377
151.745209	15.079935
153.089661	109.484566
163.098633	92.555672
165.091003	42347.816406
165.107208	274.261749
165.115356	43.092064
165.464005	50.753639
165.922302	15.828103
165.99884	34.191673
166.192093	24.409286
166.714813	26.176846
166.91069	24.699886
166.930496	12.280343
177.091217	183.40213
179.093918	46.946102
180.104141	47.181355
194.118607	338.98642
220.130615	29.523273
238.143494	141.622253
346.203705	190.307343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215218
PEPMASS=362.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06650833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F
INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)
INCHIAUX=JKDGKIBAOAFRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215218
SCANS=3735
39.023453	51.574696
41.038746	100.04689
44.013241	96.683212
44.049908	40.556278
48.024624	109.000732
53.038555	519.235413
55.054543	169.212601
56.049465	106.544975
59.029152	189.963226
67.041115	26.711115
67.053871	166.206268
68.049538	453.384979
69.069603	773.671875
70.064568	114.013817
73.044769	593.361328
74.039619	212.281891
77.037697	199.388977
79.054451	1353.988892
79.062706	50.676563
81.033615	93.713608
81.056862	215.326233
81.069733	1497.261963
81.078613	37.84687
87.059952	44.602489
91.054932	73.1548
94.064911	370.768066
95.04924	95.917557
96.080193	868.9823
101.04023	200.732315
101.075249	178.607834
102.034683	165.321381
116.047691	128.574493
116.086662	700.037964
117.031609	113.375824
118.065552	180.564423
119.048668	62.431084
121.063141	105.615952
124.075851	75.770264
128.04953	762.696045
128.05513	66.332893
129.043747	22.051668
131.036865	20.766975
132.043732	200.607315
144.044159	714.421692
144.081863	311.185608
146.059235	529.181946
148.074738	49.905777
158.059525	1255.979248
158.07579	44.514412
159.029587	46.727318
161.033981	17.362301
161.046906	2721.945312
161.059189	29.314514
169.03891	126.378082
172.062088	54.359547
174.05455	430.609894
176.069931	1851.17041
187.023453	224.999588
201.065704	441.679016
202.049576	3444.255615
219.023209	32.061443
219.076172	13938.515625
219.092865	91.102036
220.072815	15.144458
220.085693	189.4711
220.09259	18.714598
345.121063	277.394073
362.153168	38.857876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215220
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215220
SCANS=3737
37.008617	67.789886
39.023159	855.835815
41.028698	67.221512
41.039097	1522.894043
41.043488	32.082195
42.034554	149.34903
43.029648	1168.754272
43.054783	99.774872
44.013889	86.937553
44.049797	367.892944
46.026932	69.323669
51.02383	64.729156
54.03381	388.968506
55.018124	641.774353
55.054211	1531.430786
60.055836	874.392517
65.038712	189.820847
67.054398	675.391968
68.013466	388.582703
68.049324	507.470367
69.070061	7565.23291
70.065079	278.937042
71.048729	55.169098
71.086121	161.914658
72.057396	115.613899
73.063812	403.337646
75.022041	226.990036
77.038528	2055.528564
79.054161	2671.977539
80.012543	60.768215
80.050156	76.750809
81.058952	242.018082
84.082031	235.134552
85.039284	1401.352173
86.035057	67.437813
86.071472	358.03595
86.096512	204.939377
93.034035	156.987427
94.065941	425.471344
95.049141	3713.540527
95.056602	156.506378
96.080788	6652.461426
96.089203	37.831306
96.201813	29.086514
97.065147	548.507629
100.086357	125.604622
103.017609	295.842651
105.043991	79.739136
107.048851	123.88932
109.076622	55.139919
111.044022	75.755447
111.090775	366.21283
112.075729	77.107674
114.091263	4854.754395
114.103683	117.909317
121.028305	6242.036133
121.039696	358.131012
123.079948	341.568512
139.038788	1927.876221
139.0867	939.368286
156.113342	494.167847
167.069473	942.106934
167.078491	22.10762
221.120911	115.636719
235.095673	89.335739
252.121536	67.204674
259.104553	124.454498
264.130249	55.167999
280.156738	179.499313
294.144989	2112.772217
295.139832	64.386086
322.176422	4233.154785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215221
PEPMASS=519.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)
INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215221
SCANS=3738
86.058815	66.384964
118.06501	616.493286
120.081108	559.256409
122.092346	87.690224
134.097244	102.53759
135.09285	357.551697
147.091949	163.325562
148.0755	631.46167
203.154037	523.143005
205.133865	1333.116577
233.126801	883.056274
263.150909	59.375938
376.237701	289.355591
388.233734	356.72406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215222
PEPMASS=541.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)
INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215222
SCANS=3739
203.155075	80.829414
205.134598	131.575134
541.279907	332.962036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215223
PEPMASS=276.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OCTRIPTYLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC=C1c2ccccc2C2CC2c2ccccc12
INCHI=InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
INCHIAUX=MILRTYCRJIRPKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215223
SCANS=3740
65.039085	259.927216
70.065163	904.42749
77.038246	133.377335
91.054436	3063.407227
115.05442	2823.124023
117.070175	2145.150391
127.052162	208.686401
128.061691	1292.369019
128.070587	350.807159
129.070129	1808.374756
141.070633	1137.727051
152.06366	314.208344
167.086105	211.656799
178.075882	108.294273
179.079529	203.995468
191.08609	382.199127
202.077682	1762.301514
203.08577	4100.629395
215.085663	3152.948975
215.105835	18.390215
216.093445	736.486084
217.101929	2043.125366
219.117599	186.155838
229.100433	373.811035
230.110794	463.764923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215224
PEPMASS=411.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8187635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215224
SCANS=3741
41.039074	74.048019
43.055286	118.61248
44.980114	257.835724
62.98885	109.254051
71.049736	41.445869
73.010582	464.887909
91.020798	1047.928711
103.054535	28.078993
106.065208	47.049393
129.058136	38.577446
131.061935	49.733681
144.079422	11.261462
160.064133	40.872013
186.087997	33.014927
187.049149	262.945984
216.100632	45.420979
233.109558	49.597332
234.111481	53.968624
235.084854	49.242161
240.099426	10.093884
249.101898	1323.222778
261.101227	51.420067
263.120667	121.669701
273.103516	165.225708
277.095703	1477.639526
286.108307	57.340538
287.117554	356.763367
291.112091	561.856506
292.120941	24.282475
292.157288	41.048859
293.121155	82.647629
299.116547	114.814903
303.150269	282.234344
304.121948	149.70163
304.129333	77.791382
304.158478	74.958145
305.115875	33.672596
305.128387	9752.763672
305.144409	66.891273
306.498016	11.752106
306.741364	10.852661
307.140686	33.599323
318.171387	242.996933
319.144806	1436.848999
319.171417	31.771908
320.134583	42.11198
320.15155	10362.797852
321.684662	22.766619
323.123047	130.743744
329.163391	201.551819
333.157928	768.541992
335.082336	58.540405
345.156525	62.188366
347.175598	9898.854492
347.195709	33.548405
348.18866	58.991074
348.20163	38.03125
348.535065	48.66946
349.13736	67.565445
376.15686	38.145199
393.163177	1709.733032
396.149658	355.259369
411.172974	220.028824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215225
PEPMASS=433.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8187635 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215225
SCANS=3742
41.796528	11.0
62.836136	11.0
94.470467	11.0
157.083649	74.0
304.262299	11.0
327.104767	72.0
342.135468	78.0
446.061859	11.0
450.944672	11.0
466.756378	11.0
888.445679	11.0
942.789124	11.0
1259.395142	11.0
1290.237183	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215226
PEPMASS=324.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GE-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1
INCHI=InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3
INCHIAUX=XPEXCFSBFPOSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215226
SCANS=3743
37.007977	15.472968
39.023232	251.513824
41.039215	687.719543
43.020512	15.355767
43.054611	762.404114
43.058338	18.349895
44.052185	136.645142
55.017891	195.144592
60.044472	59.279057
65.038887	268.993835
67.054199	16.132555
70.0653	124.976402
72.08075	1378.520752
77.038635	983.294617
77.0448	115.530197
79.054031	868.408386
80.048546	73.236046
86.09626	107.792168
91.053986	8990.912109
91.065384	184.874161
92.18605	26.650274
93.070656	65.147598
94.065361	64.589821
95.049011	78.160835
95.073311	94.66378
102.090958	113.827347
103.054131	883.539978
105.033669	2563.883789
105.044449	34.53022
105.070076	4471.083984
105.081696	251.25386
106.041252	35.321472
106.062347	46.047512
106.552963	13.1607
107.049889	220.75383
112.075653	73.554199
115.054115	9346.955078
115.067726	176.72377
117.069313	297.870178
118.041489	48.078979
119.049187	364.907593
120.08075	61.399464
122.094078	57.008869
127.053856	224.989594
128.062439	1322.566772
128.805222	26.918671
130.072357	52.249245
130.078186	62.311028
131.049164	1492.246948
131.059158	23.720816
132.056931	62.411121
132.06366	45.870865
133.062912	198.881348
141.069931	243.773666
143.049393	537.7547
143.085739	57.759926
144.080887	733.597412
145.065125	961.117065
146.072937	274.500702
152.061768	24.990561
153.069824	102.728691
155.05069	155.23555
155.085754	55.369457
157.062714	80.147018
158.06015	35.170536
158.071594	100.140007
159.066818	158.507187
159.079895	44.933521
165.07074	297.786346
169.064819	479.541473
172.075912	3239.30835
172.091705	49.45797
172.105972	30.853685
172.113617	41.500519
173.086273	96.430687
174.12764	121.854507
177.069778	99.35923
178.077484	2276.406006
178.098251	42.937862
179.086761	79.116844
181.063171	55.824429
186.091278	460.270203
189.06929	38.503273
191.083359	25.176111
191.090607	51.96397
192.09433	108.878586
193.100632	6993.22168
193.121628	32.168869
193.551361	11.38418
194.11647	38.732189
201.115021	1389.789795
201.123535	34.378468
202.076935	748.14032
203.084869	1984.506836
206.072144	96.366661
214.122253	1070.037231
215.084595	13.014006
215.132263	12.005692
217.102463	40.62603
219.077698	156.245193
219.116531	52.087879
221.096024	9676.916016
222.080902	40.24366
223.333603	12.34203
228.135681	79.42038
229.099747	161.914154
231.082321	154.421539
232.089493	460.613953
235.110672	317.4151
245.103897	82.886444
247.110413	790.559631
264.136658	95.925064
278.184448	36.764793
278.191528	293.124451
306.173065	15.061989
306.184387	1531.522217
306.207764	40.442844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215227
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=49830-89-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1
INCHI=InChI=1S/C17H13F3N2O2/c1-24-12-7-8-14-13(9-12)15(11-5-3-2-4-6-11)21-16(23)22(14)10-17(18,19)20/h2-9H,10H2,1H3
INCHIAUX=MZGQIBQVSJDWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215227
SCANS=3744
51.023617	105.471382
66.033386	22.373177
77.038651	737.971375
91.054184	52.897339
92.055473	27.684013
95.048683	14.488736
101.949402	72.473457
104.048286	223.070435
105.033836	251.845184
109.043861	14.065938
114.02816	55.896786
115.054451	35.148228
120.045189	71.075333
127.036324	58.561871
130.027344	35.097153
134.059326	77.552361
139.054962	57.444607
140.051758	62.973866
149.046997	45.17123
152.061447	44.20557
153.069763	248.203842
157.046265	43.680794
159.017792	63.99614
159.054947	237.970917
165.057281	29.720198
165.069687	35.313801
166.063919	367.630768
168.089294	56.366505
169.051682	138.680283
174.041977	377.68811
179.961548	63.309181
180.080658	140.586792
181.06395	251.377304
181.06868	31.166265
181.077164	259.376495
184.057571	90.492043
193.08519	42.934265
194.084885	23.338816
195.079529	24.034727
195.092896	155.046997
203.061523	21.496418
205.076172	57.540394
208.062637	212.046494
208.076004	99.127907
209.050964	84.423813
209.068954	525.270691
210.089645	462.795654
221.070862	256.027527
222.081802	54.602451
223.086029	103.817001
223.097275	94.075592
224.093964	149.506195
224.100891	47.65028
224.109329	28.815428
229.056732	266.867615
229.065109	22.17487
235.085938	158.346695
236.059601	54.281986
237.06662	222.470108
238.114319	35.069939
251.080688	1926.906738
252.080246	23.065281
252.300339	14.431546
257.052917	100.595665
265.098267	34.911304
272.07373	59.268932
276.865875	15.343563
277.069885	179.615784
283.065826	65.632355
292.070312	54.001183
292.08197	1749.608765
292.092163	133.156036
292.101105	40.499638
299.062317	70.405449
303.072327	1027.645386
303.078491	21.59919
315.093384	1080.825439
316.091339	95.911697
319.067352	767.694458
320.077271	263.19873
334.615265	11.614263
334.725586	11.373115
334.827911	22.648546
335.059875	15.985216
335.10025	27999.738281
335.115814	23.639095
335.12381	112.455444
335.130219	19.569529
335.153595	10.892968
335.273499	22.628262
335.338287	13.960171
335.876312	11.709105
336.09433	62.555515
336.128174	19.285564
336.36145	17.662548
336.612091	15.671617
336.681244	11.496202
336.717804	22.921829
336.757568	21.126223
336.779236	14.965124
337.307312	28.810736
337.713745	14.100974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215228
PEPMASS=460.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivebresib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1
INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215228
SCANS=3745
237.090622	47.739731
254.092178	1791.904663
367.112396	3103.05127
460.114014	180.82753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215229
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215229
SCANS=3746
105.068581	68.39724
107.085381	40.01268
119.08432	105.722664
121.064911	82.998375
129.069168	75.690063
143.084595	85.312462
171.118927	23.716322
208.126694	29.037817
209.134216	52.483982
268.182922	35.655949
269.191345	75.311844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215230
PEPMASS=367.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Drospirenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1
INCHI=InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3
INCHIAUX=METQSPRSQINEEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215230
SCANS=3747
39.022892	51.308796
41.039085	124.9291
43.018364	185.680328
54.042862	74.627945
55.018513	607.579285
60.069157	37.985016
67.054657	882.35498
69.032547	133.206009
69.070236	232.337784
77.038742	743.35022
79.054352	1360.099121
79.063553	86.855545
81.07	364.556366
83.04995	1165.690918
85.02858	304.261017
91.054466	2043.623291
93.07019	1043.692383
93.079597	47.069111
95.050598	119.386551
95.08577	433.677155
97.065071	3040.690186
105.070404	1235.168701
107.04866	130.275497
107.085823	886.271301
109.064873	313.148346
111.044601	446.288513
115.05336	233.216446
117.07003	486.746094
119.085091	762.860413
121.064484	324.054504
121.100975	121.116982
123.080086	492.541565
125.059441	98.06192
128.062592	331.317657
129.069839	437.507172
131.085297	982.156921
133.101151	244.407196
136.090302	140.059464
141.070709	121.275078
143.085358	754.038025
145.10141	346.827667
147.08165	246.821075
147.117279	57.660782
149.096085	262.375671
155.0858	214.251389
155.092819	54.790379
157.098724	349.280426
159.080261	267.725433
159.116806	228.261307
165.068924	40.372364
165.092743	297.328857
169.101532	146.171036
171.116196	384.175049
173.098557	186.739639
173.132828	86.412331
177.09137	131.302017
183.117004	159.669739
185.100739	51.02523
185.13504	212.025452
189.125549	121.155457
193.099136	123.421852
195.116394	250.843765
199.148605	56.420918
207.119049	144.373718
209.128876	84.673286
211.110199	57.191444
211.146744	45.713558
213.128876	39.038208
215.141418	28.847553
217.121765	152.957062
221.134262	98.092094
223.109604	27.91967
224.151199	69.003494
225.12674	49.772385
235.143738	106.012207
237.161575	80.332428
239.144501	77.091606
243.136276	33.356125
253.157547	73.546288
257.150238	74.22406
265.194855	40.542061
289.198303	157.592026
307.204712	169.489151
349.217957	157.52977
367.226868	289.867828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215231
PEPMASS=402.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154015-73-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2
INCHI=InChI=1S/C25H17F2NO2/c26-16-9-11-22-20(13-16)23(25(29)30)19-6-3-4-14-12-15(8-10-18(14)24(19)28-22)17-5-1-2-7-21(17)27/h1-2,5,7-13H,3-4,6H2,(H,29,30)
INCHIAUX=LYVZEIIGDIHNFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215231
SCANS=3748
55.017746	63.7687
57.070652	25.59247
109.045898	227.607254
122.038979	127.452583
136.055511	76.682915
146.039474	39.421299
148.055573	311.718903
153.071213	76.577103
158.038528	67.53936
160.053375	153.067108
165.068268	59.262501
171.138336	80.987648
184.057846	45.016792
185.077866	168.767853
204.043808	113.590576
209.074814	71.111374
328.091187	41.76329
336.116638	53.134457
341.104248	78.98098
356.128845	117.775612
358.141754	407.236023
374.100433	118.117683
374.12793	41.198643
384.115479	12.527716
402.075897	37.872379
402.130402	36565.292969
402.155579	203.608032
402.374664	25.570282
403.172089	68.251961
403.182343	48.27224
403.393646	18.278753
403.841034	39.856579
403.965942	18.448503
404.006989	20.555344
404.321594	29.76405
404.35318	26.2946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215232
PEPMASS=462.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215232
SCANS=3749
121.04335	207.941559
171.042191	372.143066
314.116486	10735.858398
314.164124	69.090416
316.110687	36.398815
316.869141	33.055977
462.148712	65.529663
462.168182	6766.890625
462.196228	74.77713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215233
PEPMASS=440.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215233
SCANS=3750
75.023018	522.144592
77.038818	790.499268
79.054802	594.352417
81.069839	4659.712891
83.049339	55.158688
91.054008	1465.266968
93.070015	1565.456299
95.028679	430.747101
101.038536	1606.963013
103.053658	399.590942
105.070251	546.80603
119.048157	109.637283
120.989693	27.988665
121.030472	82.784134
121.045197	90792.289062
121.058815	1217.098511
121.365059	145.840805
121.372017	132.136017
122.169388	19.829472
123.006508	22.727457
123.024712	1976.366211
123.044144	91.533752
129.044983	957.82843
131.050049	322.390503
133.06604	139.862976
135.082672	139.533752
147.043945	625.144531
148.055878	19697.402344
149.050293	121.420906
149.059479	32268.625
149.074234	226.566238
149.088257	29.091185
149.775864	65.159195
149.993439	48.89748
150.893265	20.738792
157.064941	190.159195
167.086212	40.715614
176.035767	105.943329
176.050674	27278.595703
176.067749	164.113342
177.280777	46.079346
181.102493	65.692947
183.116409	264.612091
185.061111	109.283875
194.06073	1924.905151
256.107361	56.488411
274.122742	453.743958
275.132294	77.863472
324.105133	131.920151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215234
PEPMASS=421.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LG-101506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O
INCHI=InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)
INCHIAUX=BHIBZAZKKARFIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215234
SCANS=3751
107.050308	233.238007
153.055435	525.762634
420.2789	30.946959
421.257538	77.148048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215235
PEPMASS=381.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arpromidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1
INCHI=InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
INCHIAUX=KZZIVOLMJPSDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215235
SCANS=3752
55.053585	42.84148
78.032204	103.181618
81.044868	1679.949951
91.053413	323.694794
92.048943	161.367691
109.045044	778.684937
109.07608	12951.180664
109.086205	234.805771
109.09436	106.781075
110.072586	249.578217
117.058266	305.345215
118.065338	1305.858521
126.102348	973.701355
151.097534	375.985687
185.063065	1073.584106
186.070801	3071.171387
212.086227	120.317627
214.10257	28261.128906
214.116852	238.083023
214.840149	24.047789
214.967773	26.193758
215.50795	34.688095
231.131348	103.132729
273.153687	54.195274
381.220154	747.830933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215236
PEPMASS=474.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18231355 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O
INCHI=InChI=1S/C16H20N5O10P/c17-14-11(15(24)18-5-8-1-3-9(4-2-8)21(25)26)19-7-20(14)16-13(23)12(22)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,22-23H,5-6,17H2,(H,18,24)(H2,27,28,29)
INCHIAUX=OUEBBIUZRQCBPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215236
SCANS=3753
41.03643	73.407944
69.033119	104.951805
82.041008	280.126465
84.055565	268.932587
94.039261	96.627945
96.05529	170.038864
97.028465	3519.720215
97.040825	71.985855
98.984543	100.17485
107.060036	26.508083
110.026588	10.50432
110.034927	13347.262695
110.04615	88.470901
111.0326	168.825226
122.034035	150.000076
124.050018	166.369644
126.05265	87.502563
128.045059	325.631927
136.055908	56.529915
136.062195	77.437027
152.044983	175.602066
162.065796	34.90049
164.047302	128.71344
188.046448	53.514065
206.055496	111.485283
224.066864	165.831863
262.091583	749.173096
304.035095	63.956093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215237
PEPMASS=398.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2L5SGH4CVS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1
INCHI=InChI=1S/C22H31N5O2/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)
INCHIAUX=MNIPVWNHCWNYRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215237
SCANS=3754
56.048786	274.707703
58.064491	1996.143677
78.033745	1802.731812
122.023148	250.268585
124.039551	635.443176
132.043182	74.960335
133.039352	19094.486328
133.076294	3224.870605
161.070953	74320.5
161.085907	640.796692
161.981705	55.69519
163.087616	1236.111694
177.103027	123.719551
189.103882	270.811371
190.110565	2090.578125
205.132782	2193.209229
206.128555	46323.875
233.165604	2250.573486
398.257263	1500.804199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215238
PEPMASS=405.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retelliptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3
INCHI=InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)
INCHIAUX=PAVKBQLPQCDVNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215238
SCANS=3755
86.096291	186.68689
114.127884	136.310211
275.1185	60.819454
289.121094	179.889175
289.157654	137.971252
291.135162	356.29187
304.141083	274.028992
317.107727	50.098297
317.152588	1208.108887
332.175812	9946.746094
333.152588	44.967819
333.196869	42.088196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215239
PEPMASS=443.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215239
SCANS=3756
43.016834	152.536804
67.052734	176.240692
79.054337	311.696472
81.068962	213.138962
91.055229	279.269653
93.06852	96.938797
97.063805	363.586121
98.984451	203.846985
105.070793	140.30603
119.087906	50.467327
121.064735	304.746887
123.081711	277.320953
131.082886	116.248962
133.098419	69.467331
143.085587	197.622849
149.097092	111.022324
155.087372	90.004143
159.080765	195.005737
159.116562	151.30603
241.162582	165.538437
291.17276	319.124908
327.194916	89.034744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215240
PEPMASS=346.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215240
SCANS=3757
41.037834	41.295361
42.032101	49.633286
43.015862	79.457626
44.049015	914.544067
44.200588	61.434757
55.016449	45.215935
57.031963	114.941177
65.038078	76.571663
67.053902	130.289978
70.065063	91.302544
71.04953	105.919777
75.044342	123.138908
77.038551	2394.666504
79.054512	4131.272949
79.062187	233.637009
81.06974	55.154526
86.059868	299.172333
89.037445	91.829865
90.046318	460.033051
91.054131	2810.04248
91.066391	29.519636
93.033669	52.983006
93.069809	442.18158
93.076096	73.810608
94.04126	160.771454
95.042725	128.860092
95.050545	229.536621
95.092247	35.451866
97.099213	42.396061
102.045822	269.881805
103.054169	4992.080566
105.034081	290.192719
105.069992	8832.882812
105.07901	65.500038
105.137962	28.460783
107.049316	3460.792725
107.086037	260.453552
108.014175	35.627125
109.064896	433.887421
115.054764	85.163597
116.055939	99.698677
118.041679	2269.072754
119.049355	2675.464844
119.085968	464.81076
120.063667	88.509094
121.064865	4499.945312
121.078094	131.147903
122.035881	40.171265
122.804466	20.053555
123.040985	59.411797
123.079926	170.437561
124.052544	123.38485
131.049194	726.544556
133.064697	4537.919922
133.071167	189.054459
133.585373	10.244388
134.057953	36.248482
134.072525	7319.962891
134.086685	28.671015
135.043716	5392.397949
135.059128	121.815453
135.080231	1815.673584
135.08812	118.29425
137.059387	307.273987
137.098602	43.442554
147.068146	98.76722
147.080139	206.288315
149.06015	895.763367
150.011597	13.547593
150.067673	15659.254883
150.07872	166.971664
150.085007	26.456438
150.127563	22.124266
153.09108	196.221848
162.089447	119.039635
163.099136	59.62162
164.081863	109.54274
165.090912	36969.828125
165.101151	192.365356
165.106827	160.923004
165.464462	16.430281
166.114487	65.884354
166.247452	10.279304
177.093475	119.627602
188.083817	73.357864
194.118866	614.924561
203.106277	57.424976
346.200317	520.655334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215241
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl 36378 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C23H32N2O6/c1-3-30-23(29)18(10-6-9-17-14-16-8-4-5-12-20(16)31-17)24-15(2)21(26)25-13-7-11-19(25)22(27)28/h4-5,8,12,15,17-19,24H,3,6-7,9-11,13-14H2,1-2H3,(H,27,28)
INCHIAUX=HTBXOXWJOIKINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215241
SCANS=3758
27.946949	15.067504
42.032852	87.687622
44.04879	48.926212
45.032646	314.086914
56.048801	348.726593
58.064926	752.081543
65.037888	18.107697
67.041161	25.103582
67.054268	221.484497
68.049095	20.675547
70.064865	1294.48584
72.081131	64.190582
73.065117	289.520538
77.039085	35.484116
79.053284	52.228683
80.049316	21.410114
81.070496	21.553038
82.065216	336.516541
84.045464	13.800873
84.080879	1645.228638
84.088432	84.807716
91.054169	1183.970215
91.05999	27.933111
91.064682	12.632071
93.069328	40.690254
94.064949	26.44276
95.071716	19.163101
95.084198	14.149095
96.080933	346.16922
98.059601	53.479916
98.096619	368.802124
100.038445	11.951363
102.054596	200.180817
105.032097	21.431978
105.069771	32.197201
107.039879	17.238384
107.049255	1400.156128
107.064377	14.199818
109.088264	70.271858
110.096703	224.061722
114.05394	12.376334
115.054794	35.65535
116.070892	98.386139
116.077934	10.200572
117.069725	152.261536
117.083107	26.473425
119.049759	285.885376
119.085701	29.020304
121.065369	33.471363
122.096954	76.004684
127.055344	10.811929
128.061554	44.608089
128.070496	34.030861
129.069977	78.771812
130.086288	300.742035
131.049011	815.560181
133.064362	79.103844
138.091553	11.593589
142.086136	168.717407
145.064194	553.29834
145.06897	28.860424
145.101013	593.925537
145.112854	23.559074
147.079285	113.973106
147.085281	21.678202
153.070206	24.295546
155.085342	61.054169
156.103088	15.9231
157.063858	26.835493
158.071838	12.978698
160.07608	13.09576
161.095718	55.091122
170.117554	257.684723
171.080261	216.143768
173.095993	531.608643
173.101486	17.412523
174.089676	17.13316
190.122574	454.907166
199.073181	13.636981
199.11293	11.192841
201.090942	38.762005
216.138184	3581.240479
216.152679	21.389593
217.148315	12.913445
217.15979	14.413536
244.133148	33.234295
262.144165	286.921143
262.146393	19.614449
262.15564	19.75452
262.178528	28.435932
290.17514	5880.714844
290.188721	26.839279
290.19986	10.950852
290.247284	12.409245
291.169189	14.026287
291.184418	56.252033
359.196869	484.77887
359.202148	11.174916
360.203918	53.606037
433.231995	28.390549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215242
PEPMASS=411.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1
INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)
INCHIAUX=LLDXOPKUNJTIRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215242
SCANS=3759
42.03297	447.048615
44.048595	160.98526
54.032955	62.032242
68.048538	105.658417
77.038635	247.151047
89.03968	92.575539
91.05423	570.836304
91.065033	18.884975
102.045685	193.643356
103.054054	2165.291992
103.063789	33.283539
104.06192	64.046143
115.054245	873.27124
116.047691	144.658325
117.057014	718.515259
117.069359	966.174927
118.074554	91.848724
119.073463	1314.095459
125.015205	3327.605469
125.713356	17.935209
127.011292	203.686172
127.053566	130.788696
128.060913	491.569214
128.070221	56.517723
130.065353	1459.553101
133.090088	44.197086
137.013779	119.608749
138.023453	84.762215
139.030777	881.358032
141.071198	82.499023
144.080597	675.318054
145.065048	59.669113
145.088486	1140.08606
146.098969	37.804909
146.240219	17.935209
151.018539	440.178741
151.031265	932.997314
151.045639	47.259914
151.053772	68.788239
152.029022	50.272923
152.062424	399.922241
154.041489	1111.726318
154.076782	364.964813
155.060287	74.203484
156.039963	238.571777
163.030411	86.949921
165.030075	190.171616
166.021652	57.834801
167.075043	51.835159
167.085815	224.131622
168.0578	48.679367
172.050964	47.259914
177.067612	38.237431
177.072632	129.03801
178.040771	44.171299
178.064484	122.711769
178.077652	346.03476
180.05722	6387.422852
180.079895	591.839172
181.253693	12.719496
192.081818	113.869408
194.0625	92.526291
194.096603	1251.704224
196.082977	31.53397
196.110672	1422.775024
198.06781	677.868225
204.078583	117.930664
213.074478	45.706089
220.076019	408.505371
222.090393	425.291809
224.072617	51.356907
225.080276	59.096478
226.087952	122.714333
238.08606	312.024323
240.101761	14746.771484
240.114868	112.988037
240.121552	124.385269
241.724167	24.313456
242.938583	12.495706
254.10321	112.575356
350.092773	96.651451
393.137146	75.737206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215243
PEPMASS=384.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafronyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215243
SCANS=3760
38.260201	11.0
43.017445	150.0
44.048595	127.0
55.054901	113.0
57.032574	131.0
67.054016	149.0
69.03363	133.0
72.080887	581.0
85.06485	129.0
97.06517	118.0
100.111885	1872.0
100.953217	37.0
100.984779	12.0
113.060402	100.0
118.121338	173.0
126.976128	11.0
141.070938	970.0
153.068817	116.0
155.108093	121.0
165.07074	206.0
179.087646	313.0
181.056519	104.0
181.064972	198.0
181.07132	107.0
181.105133	140.0
183.078262	92.0
193.063507	211.0
205.098923	83.0
207.114716	110.0
219.11644	51.0
232.120941	105.0
249.126785	975.579224
267.137878	166.0
321.581543	20.0
385.258148	94.0
442.719421	11.0
453.651794	20.0
465.340729	11.0
529.132202	11.0
584.468323	11.0
615.566101	11.0
668.433716	11.0
716.483154	11.0
727.048401	11.0
893.413818	11.0
899.997803	11.0
1097.631714	11.0
1226.93103	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215244
PEPMASS=363.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revaprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCc3ccccc3C2C)nc(Nc2ccc(F)cc2)n1
INCHI=InChI=1S/C22H23FN4/c1-14-15(2)24-22(25-19-10-8-18(23)9-11-19)26-21(14)27-13-12-17-6-4-5-7-20(17)16(27)3/h4-11,16H,12-13H2,1-3H3,(H,24,25,26)
INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215244
SCANS=3761
39.020809	108.0
42.032101	113.0
45.634663	65.0
53.036594	79.0
55.05024	147.0
55.054901	87.0
56.048786	105.0
68.049187	2049.280518
70.064476	164.0
77.03862	100.0
80.051567	197.0
81.04554	675.0
82.06572	556.645874
84.084114	102.0
91.053833	5362.0
91.064224	123.0
93.04361	216.0
94.887978	112.0
95.060432	176.0
96.072754	86.0
97.076942	700.0
103.054176	808.863647
105.070091	849.03009
106.05323	87.0
107.060036	112.0
107.064911	148.0
109.076271	4688.208984
109.08873	62.0
110.03862	560.09845
110.087555	107.0
115.05455	728.0
115.066551	107.0
116.061539	1852.581909
116.068779	204.418091
119.085503	103.0
120.086815	73.0
122.039551	98.0
122.069748	182.0
123.037498	119.0
129.070831	1565.0
131.04512	83.0
131.073883	140.0
131.085587	4359.524414
132.08197	183.0
134.055771	105.0
137.051682	544.0
141.071777	100.0
143.061707	90.0
148.111847	86.0
149.051849	116.0
156.081772	151.0
157.088028	312.0
162.540009	131.0
165.048553	101.0
171.103882	102.0
174.058487	130.0
175.066193	518.0
175.079453	102.0
178.076401	107.0
178.082687	144.0
180.077271	95.0
182.091431	87.0
183.091019	94.0
190.702271	83.0
194.70079	108.0
196.101486	103.0
200.058167	85.0
201.070206	99.0
205.105682	83.0
214.075226	63.0
214.141876	86.0
216.093826	1186.0
216.104538	110.0
224.122284	92.0
228.115952	101.0
229.103821	189.0
231.106201	220.0
232.441696	86.0
233.107849	73.0
233.121414	1524.0
234.113678	73.0
243.103958	305.0
245.028046	77.0
245.111298	410.703003
245.119598	8817.585938
245.1436	83.0
245.150986	104.0
246.278549	59.0
257.118042	200.0
294.591003	160.0
307.152039	81.0
315.836426	90.0
318.28067	110.0
319.158295	89.0
320.149536	63.0
322.176117	100.0
325.151459	110.0
333.14801	91.0
333.154083	165.0
334.156708	75.0
336.191284	214.0
338.133362	68.0
346.174805	78.0
347.166138	63.0
348.173553	189.0
363.086212	109.125
363.176758	230.0
363.198639	33248.0
363.223328	139.0
365.199005	290.78006
366.309967	68.0
432.916504	123.0
633.30896	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215245
PEPMASS=402.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154015-73-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2
INCHI=InChI=1S/C25H17F2NO2/c26-16-9-11-22-20(13-16)23(25(29)30)19-6-3-4-14-12-15(8-10-18(14)24(19)28-22)17-5-1-2-7-21(17)27/h1-2,5,7-13H,3-4,6H2,(H,29,30)
INCHIAUX=LYVZEIIGDIHNFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215245
SCANS=3762
55.015652	99.209343
83.084717	20.686127
109.044899	409.94577
136.054962	179.15654
147.046921	46.191631
148.057037	199.953522
149.039139	81.508209
165.067978	101.844505
185.061417	48.873615
185.074844	286.764984
234.07283	49.575714
356.119629	90.568031
359.143036	121.807915
386.099579	138.680878
402.129974	40677.476562
402.153229	340.69104
402.714996	37.494999
404.027222	19.096989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215246
PEPMASS=374.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103253-15-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2
INCHI=InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
INCHIAUX=JLPYLHLUHJOPNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215246
SCANS=3763
89.038567	1721.127686
98.999954	298.88858
100.995743	86.201691
101.520912	21.923128
115.055687	177.039505
125.015381	41262.570312
125.029602	222.227798
127.012291	4353.493652
127.024879	239.37941
162.071243	4414.47168
162.086136	74.477432
174.06958	229.572647
186.074448	79.477432
230.098526	596.699036
244.115768	48.302532
248.107651	274.432526
249.115891	528.888245
286.078583	2527.791992
286.096924	78.344849
287.071167	80.267982
328.130463	175.844574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215247
PEPMASS=481.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162110 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H32N4O6S/c23-22(24)33-12-8-3-1-2-7-11-18(27)25-16(14-19(28)29)20(30)26-17(21(31)32)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H3,23,24)(H,25,27)(H,26,30)(H,28,29)(H,31,32)
INCHIAUX=RGWPXFSVDDQSJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215247
SCANS=3764
39.022186	143.854889
41.03804	109.992905
43.016682	680.115723
43.027519	120.754456
44.048435	617.88916
46.028439	148.86998
53.038765	89.515396
55.017227	1321.122314
55.024826	94.555954
55.053749	9729.516602
55.063843	77.30069
57.070221	131.034973
59.99012	1401.442261
67.054047	961.988159
69.069771	1616.34375
69.073883	87.893188
70.028603	13083.311523
70.038055	57.86665
70.064941	63.707363
72.04483	125.592278
74.022987	408.613007
77.016617	11320.884766
77.038277	77.207848
77.843658	55.253841
78.013901	147.532593
79.054176	1426.900513
81.070045	1275.03479
83.049065	219.46344
83.085899	1291.002563
84.080917	105.865883
85.063911	80.634972
86.060333	143.680969
87.026276	314.41925
88.039413	17912.029297
88.048569	92.448105
89.035805	232.389847
91.053825	1957.217773
95.072006	121.50811
95.08606	164.967438
97.066124	55.597321
97.101044	7707.02832
97.112747	127.661568
97.121872	54.95668
98.024254	249.304749
100.022797	59.412205
103.05468	1534.904907
105.071114	242.813248
107.048416	655.425232
107.086014	1761.134644
109.100449	165.164627
113.04113	130.604523
115.041428	82.363556
116.034073	742.323547
118.064102	100.047424
119.085503	96.343857
120.080742	29166.185547
120.093346	239.768906
123.104164	244.876953
124.111862	967.69751
125.09642	1030.148071
126.129372	120.014183
129.072052	831.829712
129.076996	66.890144
130.065552	994.949707
131.049088	1009.868347
131.091187	63.952194
134.044601	2201.776855
141.073242	574.917114
142.121384	150.826904
144.080383	271.21286
146.096756	166.420746
147.091522	246.8992
149.059921	917.56604
152.143173	65.690788
156.083511	1054.276001
157.065552	140.035461
158.099014	69.483696
159.083237	2168.342285
159.09726	83.141411
166.066437	69.569008
166.086517	9097.835938
168.140533	106.13369
172.076324	742.619446
175.086823	1837.065186
182.059937	348.708527
184.079208	3921.436279
185.110168	670.223328
186.054977	73.96302
186.133087	69.873993
189.102097	224.839996
190.085709	314.853241
194.115906	61.252602
200.070679	2402.315674
200.081833	76.387756
200.121994	830.317139
201.105759	3337.178955
202.089264	287.984039
203.081146	84.123878
211.127945	95.549767
212.128052	418.923553
217.097824	767.236023
218.083694	116.1427
218.131653	512.318115
219.114807	1026.981934
221.091858	1293.393188
228.064835	100.722717
228.106827	238.026703
235.107742	2698.641846
240.122986	414.880371
244.14827	569.519409
245.093872	166.315414
246.076202	1423.453003
246.115173	159.854721
253.100418	4285.438477
258.135468	88.654617
261.129395	114.702316
263.103058	863.273499
264.087311	85.42926
271.110718	1733.457642
272.141418	59.231239
274.11087	949.256042
281.113434	2404.341553
281.136658	67.72419
292.117126	226.930359
298.115234	72.605431
299.105347	2975.610107
300.102234	110.536606
316.131622	5037.714355
317.11554	385.226868
334.143127	6197.475586
334.164764	75.29464
336.130981	94.612328
336.139069	119.449661
400.17038	457.974884
435.205078	309.404114
446.177673	92.623299
463.201508	157.9673
481.211853	3749.520996
481.246429	99.412682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215248
PEPMASS=410.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balovaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
INCHIAUX=GMPZPHGHNDMRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215248
SCANS=3765
44.048397	1350.641113
77.03968	131.815506
78.034218	554.883484
79.053703	356.479431
81.069847	876.330261
91.05452	68.520081
96.036583	55.936047
96.044312	3584.156738
96.055237	133.02179
108.055573	161.05069
109.085068	23.760792
110.999947	65.556244
125.013618	174.098648
131.072113	362.183624
150.009903	123.595917
162.016861	71.301048
163.005936	93.684044
165.021286	3030.03418
166.043625	224.698532
166.06311	61.118748
167.01825	240.811996
192.029861	115.397293
204.032684	391.367737
208.061981	110.36142
216.030991	256.265228
218.048691	550.962463
235.074768	86.500542
247.103653	55.480747
261.090118	1522.516968
263.085632	330.077972
270.078125	465.81369
272.074799	156.006256
272.094238	1007.70105
274.090424	74.608826
315.136963	25300.408203
315.160309	88.035896
317.047516	26.413656
317.150787	154.637451
318.092255	27.515972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215249
PEPMASS=446.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cerdulatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215249
SCANS=3766
44.05024	85.903778
56.04895	245.103531
58.064957	99.375359
68.012642	106.678963
82.065956	78.815918
95.060333	149.09024
108.044617	150.424683
120.079666	48.179096
121.075035	66.337532
132.080963	46.848476
143.057404	49.855282
160.09874	116.205681
171.063797	25.979179
175.108185	12.025202
176.114639	58.048744
239.092178	658.31366
253.135986	114.021683
254.109314	25.358648
265.111237	62.414497
265.130768	58.175858
266.13974	502.862549
268.112061	307.126831
281.126465	1258.595947
292.121521	41.884773
294.119446	56.068359
294.135559	5658.004395
295.130524	169.029434
297.146667	262.095612
308.138275	61.472824
308.176117	1105.035889
308.19342	64.514679
311.162506	1192.052979
321.147461	132.461731
326.184967	53.711788
335.163727	152.406815
336.169556	7062.282227
336.182465	59.14175
336.200104	28.033081
336.207916	48.393185
337.443451	14.552899
353.195892	1110.141479
353.204926	56.039619
374.12851	880.489624
389.141266	133.447861
401.140289	98.57933
401.176056	2115.581543
414.146301	177.579788
414.162628	73.756218
429.170868	6141.608398
429.195435	167.856674
431.164093	111.163635
446.196747	5039.473145
448.193237	22.082775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215250
PEPMASS=362.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06650833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F
INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)
INCHIAUX=JKDGKIBAOAFRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215250
SCANS=3767
42.033337	182.90918
44.012119	48.057411
62.039059	96.891426
67.053055	80.224686
68.049156	412.861511
69.069473	235.968597
73.044731	434.395752
74.038933	152.42424
77.037811	166.361557
79.054199	562.945984
81.03241	121.18219
81.057922	145.925171
81.069862	1061.314209
94.065338	278.200775
95.049591	77.656174
96.08065	466.003204
99.05999	105.323143
101.074768	78.881508
116.048302	87.065445
116.052292	117.833313
116.08712	433.62439
118.066208	92.725044
128.050644	529.583191
130.065292	69.874359
144.043869	497.84314
144.0811	111.821053
146.06012	224.237488
149.058029	45.920261
157.047775	49.382626
158.059937	608.042603
161.047165	1965.557983
169.039612	72.850418
174.054337	40.38232
176.070023	990.887512
185.195312	11.803947
187.026749	62.879196
201.066376	318.280304
202.049576	2187.526123
219.076141	8292.104492
219.11412	38.171883
345.124207	201.917267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215251
PEPMASS=384.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06650833 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F
INCHI=InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)
INCHIAUX=JKDGKIBAOAFRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215251
SCANS=3768
43.017639	83.51902
69.070175	52.555546
161.044449	71.644508
181.09169	64.022026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215252
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215252
SCANS=3769
37.007122	49.448666
37.997608	51.533669
38.013874	177.05072
38.131874	101.886276
39.021526	900.882935
41.037399	2195.493408
41.044891	101.500778
42.032635	254.667114
43.02787	1915.527588
43.052864	268.116302
44.048462	243.142548
54.032955	243.692322
55.017151	974.866882
55.028236	256.688843
55.053642	1838.249512
56.047741	93.166634
60.055012	1086.370728
65.038567	213.289169
67.053604	749.173035
68.013115	538.810852
68.049385	385.395996
69.069786	8561.958008
73.06353	360.470123
75.023361	66.637703
77.038498	2617.101807
79.054085	3505.861816
79.063744	37.778114
80.050049	76.515266
83.061501	50.992722
84.080757	400.842468
85.039665	1855.577026
86.071373	576.508911
86.095665	319.763794
91.053871	67.661789
93.033699	510.889069
94.065918	459.856171
95.048737	4074.737061
96.080696	7406.289551
97.065826	574.479919
103.017609	423.385803
105.043861	88.775047
110.06044	99.685059
111.04306	173.268311
111.091644	312.602203
112.075623	323.535034
114.091461	4714.649902
114.1073	20.180107
121.028244	7193.737305
121.03968	272.349884
122.060371	195.470444
123.082634	174.442947
135.081512	136.504623
139.039291	1829.881836
139.086578	803.27948
156.113052	582.395203
167.069611	1026.217041
259.107208	335.923187
263.125397	102.91481
280.15509	201.153976
294.145569	2628.890137
322.175812	4996.631836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215253
PEPMASS=519.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)
INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215253
SCANS=3770
44.048244	150.157257
69.068687	200.533768
70.029373	134.903564
77.03862	36.403286
79.053635	35.734871
84.043442	141.616669
86.05954	303.533356
86.095863	73.937614
91.054565	315.469635
93.069519	114.659004
96.079796	94.50563
97.064415	290.735809
106.065125	143.113098
108.080872	162.170502
110.058296	28.370888
114.05484	228.412354
117.057755	103.516273
117.067238	57.678974
118.065285	4557.936035
118.081093	66.9412
120.080627	3220.552979
120.0923	57.073338
121.079369	111.722679
121.088791	3748.186768
121.099113	109.243431
129.069092	176.352539
133.074524	269.298981
134.06073	106.69413
134.096848	289.618805
135.091278	1495.453613
136.077652	210.619675
136.830399	14.231519
142.063828	98.146683
144.080673	278.405426
146.059692	3324.056152
146.075577	37.359814
146.083603	193.964798
146.096466	457.656586
146.840607	11.1087
147.090271	542.941833
148.07579	3396.622803
149.107086	119.490486
156.07785	27.755674
158.09671	65.745041
159.091187	194.657043
160.061996	218.477646
160.0755	83.186287
160.112778	234.703049
162.089386	77.451714
162.126587	59.137966
163.088272	495.523804
174.092804	100.850212
175.121841	82.045303
185.108032	42.484272
186.127625	90.802032
187.085587	54.77454
189.1026	195.289505
203.118057	41.274834
203.1548	4079.070557
203.165939	56.800179
203.902725	25.149572
204.126495	144.04689
205.098923	33.186806
205.120575	157.122986
205.133728	9834.807617
205.145889	189.489273
211.146973	133.139191
215.119843	173.125549
215.153534	114.999458
218.104355	74.099236
218.110367	42.901756
231.102692	30.403111
231.145996	184.811874
233.115875	257.15329
233.128952	9968.969727
233.148621	24.293579
241.137039	46.333771
243.149658	87.077217
259.141174	162.939407
260.175049	129.936691
263.155029	731.747192
272.176239	223.313141
275.156494	91.818115
289.181244	29.584339
292.179688	73.695351
348.171234	80.123573
360.240936	47.292671
371.199738	12.588721
376.238434	4200.279785
376.25351	19.483715
377.2565	57.596939
377.833984	16.707207
388.239716	2451.888428
404.232147	1149.9646
404.236664	422.444244
432.219757	23.921989
432.228607	1436.99353
519.277588	26.788927
519.296997	2238.805176
519.322144	73.241096
520.283936	48.884224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215255
PEPMASS=276.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OCTRIPTYLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC=C1c2ccccc2C2CC2c2ccccc12
INCHI=InChI=1S/C20H21N/c1-21-12-6-11-16-14-7-2-4-9-17(14)19-13-20(19)18-10-5-3-8-15(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
INCHIAUX=MILRTYCRJIRPKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215255
SCANS=3772
39.021255	109.297432
41.037666	53.371315
42.032665	30.045721
43.036289	31.031448
43.053051	43.314163
44.048523	746.641296
65.038307	204.480896
67.054131	124.503624
70.064873	1701.205078
70.076302	48.467236
77.038101	90.611557
91.043472	50.607471
91.054047	4841.557617
91.065216	42.211411
102.046463	67.62191
103.055344	126.16803
105.07003	105.781326
107.084435	20.434275
115.054527	4551.361816
115.066139	69.907936
116.062347	115.858574
117.070061	2645.919189
117.081146	64.286659
127.053925	667.321594
128.061905	2332.587646
128.067474	10.087122
129.069733	3474.220459
129.07782	97.136337
129.082443	64.002907
131.085007	81.68148
141.06987	1906.53186
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143.086761	41.44891
145.064407	114.373955
152.061691	590.109497
155.060272	58.135685
165.069565	367.052551
166.081726	10.290428
167.085434	686.365601
167.100815	21.569014
178.076782	463.005737
179.085663	299.700317
185.116119	36.487312
189.067047	84.538422
190.075928	176.57547
191.085052	834.304993
201.069717	52.460529
201.920441	11.14415
202.077454	2633.576416
202.08638	87.396591
202.094452	55.353428
203.085052	6514.893555
203.095779	92.768585
203.103546	34.115467
205.148697	11.82114
206.107834	87.962486
215.075195	58.648777
215.08548	4700.731445
215.095184	79.346497
215.102112	36.680084
216.104187	22.69096
216.119247	15.959017
217.091522	28.456331
217.100876	3919.104492
217.119293	16.721352
220.120483	30.337273
228.09465	210.157959
229.100632	673.113464
229.11937	46.636238
230.10881	1505.790527
231.118637	53.445187
243.117126	116.551292
243.121078	43.7318
245.131805	534.720825
276.17157	34.524876
276.177673	178.082764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215256
PEPMASS=411.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8187635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215256
SCANS=3773
44.978626	304.767792
69.03138	120.134064
73.009743	335.007294
75.997894	67.637733
91.020782	1082.673828
104.050285	66.894913
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118.065697	51.899525
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147.062424	58.912235
157.052597	26.905411
159.051865	58.946564
171.055466	19.659025
185.070938	34.675858
187.049988	299.410583
197.084732	51.808022
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214.08606	120.515892
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233.073563	49.320045
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277.097351	2030.693481
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318.171692	463.655243
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319.14505	1414.933594
320.140625	24.589561
320.151886	14673.506836
320.169556	128.424622
320.763672	22.657528
321.117279	34.152592
321.144836	121.159653
321.177551	169.371521
323.125	61.404316
323.45224	20.951138
324.3349	19.077177
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333.150513	31.017965
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345.167358	31.812515
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347.175476	13401.294922
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347.203369	42.947281
348.192383	117.855659
348.200867	83.181671
349.125793	33.839779
349.22348	32.792267
349.522919	31.792404
350.145721	17.851522
375.153381	65.505859
393.164154	2923.853027
393.181702	39.661987
396.150604	660.125488
411.170654	99.158607
411.17923	81.448067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215257
PEPMASS=433.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8187635 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCC[S+](C)[O-])cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C23H26N2O3S/c1-4-8-20(26)18-15-24-23-17(10-7-12-21(23)28-13-14-29(3)27)22(18)25-19-11-6-5-9-16(19)2/h5-7,9-12,15H,4,8,13-14H2,1-3H3,(H,24,25)
INCHIAUX=XNTVAQRDRZKWDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215257
SCANS=3774
271.082153	73.982132
327.111481	413.045532
342.134766	361.883362
344.143921	66.871902
433.158325	40.516472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215258
PEPMASS=324.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GE-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)c1c(CCc2ccccc2)c2ccccc2o1
INCHI=InChI=1S/C21H25NO2/c1-2-14-22-15-19(23)21-18(13-12-16-8-4-3-5-9-16)17-10-6-7-11-20(17)24-21/h3-11,19,22-23H,2,12-15H2,1H3
INCHIAUX=XPEXCFSBFPOSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215258
SCANS=3775
29.909288	39.220333
39.02179	178.493317
41.03767	509.385773
43.040974	36.076668
43.05304	1010.078491
51.022476	83.43071
60.044548	80.068207
65.038071	81.935204
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70.027664	80.944687
70.0653	163.706894
72.080254	1205.634033
77.0382	1258.475952
79.053856	722.432617
80.049286	109.677383
86.095917	118.674431
91.053978	9037.725586
91.05983	62.64185
91.065178	112.402397
94.073723	52.101624
95.047638	48.503601
95.072731	116.233398
102.045326	175.113159
102.09079	187.818008
103.053848	1216.881958
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159.067047	147.442169
159.080902	114.037491
165.070175	367.838226
169.065659	322.31723
171.060745	54.646526
172.07579	3843.102783
172.110596	55.749668
178.077866	2582.029297
186.09021	174.20871
187.113937	10.89549
191.086639	245.836777
193.101379	7614.525391
193.114746	99.608368
194.11171	25.125782
197.096375	63.831318
201.114655	1561.069702
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203.075089	33.659714
203.085861	2592.090332
204.095581	60.262726
205.102966	119.425407
206.072342	261.012329
214.122849	1543.540649
215.12088	35.091404
215.135666	49.364815
218.079239	28.090984
219.079437	124.185059
219.118011	210.55719
220.089355	292.458801
221.069778	25.560272
221.096283	10270.838867
221.10939	69.798592
222.137512	17.633095
228.093185	55.087177
228.140518	18.21216
229.100647	186.818283
231.080734	139.87825
235.107208	20.541407
235.112473	319.744629
245.096466	25.477781
247.111893	839.572449
264.139526	89.515594
274.878845	39.220333
278.190155	304.683502
306.180511	136.152176
306.186829	1423.530884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215259
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=49830-89-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(CC(F)(F)F)c(=O)nc2-c1ccccc1
INCHI=InChI=1S/C17H13F3N2O2/c1-24-12-7-8-14-13(9-12)15(11-5-3-2-4-6-11)21-16(23)22(14)10-17(18,19)20/h2-9H,10H2,1H3
INCHIAUX=MZGQIBQVSJDWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215259
SCANS=3776
51.021645	31.900782
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77.037964	635.598938
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104.049347	191.009964
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153.068268	92.188515
154.06366	69.961403
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165.056992	75.801895
166.064667	250.023071
167.07312	412.946259
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220.064468	43.980877
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251.081528	1590.505371
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266.10437	38.690292
272.07785	61.178173
273.059113	24.994184
277.068542	68.390633
277.075928	126.955307
292.081482	1881.562622
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303.073151	935.986023
315.093262	1118.354004
316.092133	127.493416
319.070404	524.167236
334.973755	18.229418
335.079468	88.196693
335.100067	27846.330078
335.121735	101.270424
336.259033	34.31665
336.777374	19.952944
337.104431	42.866055
337.112488	79.645866
337.859985	11.022542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215260
PEPMASS=460.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivebresib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3c2cc[nH]3)c(Oc2c(F)cc(F)cc2)cc1
INCHI=InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-14-5-7-19(31-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-25-21/h4-12,25-26H,3H2,1-2H3
INCHIAUX=RDONXGFGWSSFMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215260
SCANS=3777
43.028061	40.171719
58.028885	45.607491
97.065994	23.167395
139.110596	12.682418
147.054382	48.801048
185.069809	36.434055
213.064514	82.295486
226.095779	102.370422
227.083267	23.692688
237.091263	65.964798
254.092102	4225.956543
254.108322	92.23909
340.105591	36.170231
366.10257	11.415338
367.112823	7945.051758
367.136078	134.852081
371.969971	13.426701
460.108673	85.372581
460.114868	1362.292847
461.115204	78.27475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215261
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215261
SCANS=3778
41.037273	63.558552
43.053246	334.111938
67.05481	186.318054
69.070183	55.488544
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91.053566	498.772949
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103.054741	42.284542
105.070251	550.275269
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107.085068	120.012909
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111.080353	28.519361
115.05645	53.010708
117.068123	168.565384
117.07177	45.437946
119.085548	348.870575
121.06459	1978.991333
121.074211	38.309608
123.080872	366.21817
128.062332	80.804924
129.068756	193.612488
131.084946	372.435791
133.065643	83.498863
133.10202	192.510391
135.080856	130.625931
141.068848	249.246307
143.08606	281.828491
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147.116837	540.870361
155.085098	157.384964
157.09787	17.80327
157.100616	163.534012
159.080521	33.591385
159.116623	241.858109
161.096878	79.442993
163.075073	29.408785
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167.084274	55.776165
169.100204	176.356171
171.081299	50.842987
171.117157	147.854141
173.099045	145.436737
173.131424	96.475716
175.113358	87.057373
177.128387	82.628769
179.08667	69.981659
181.098953	59.837177
183.116165	160.370819
185.096268	140.553772
185.130966	61.992546
187.111588	43.858246
195.117844	68.893013
200.117371	36.070488
206.106384	58.211697
207.119186	100.59893
213.128616	71.48037
221.12883	12.884947
225.12587	115.833702
239.141617	20.857115
239.152664	30.607666
239.18158	17.593971
247.145203	46.605057
251.138763	62.120682
254.164734	73.18042
261.148102	12.089978
265.159821	48.43465
267.168701	101.29258
267.181549	53.346878
268.18103	109.584923
268.186584	160.269501
269.156372	36.992439
279.176422	64.118393
282.070587	20.60465
286.192596	38.09029
291.171112	88.585556
297.185181	199.586472
327.193604	216.366898
346.212799	40.766853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215262
PEPMASS=367.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Drospirenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1
INCHI=InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3
INCHIAUX=METQSPRSQINEEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215262
SCANS=3779
41.037712	259.337341
43.016136	210.956558
55.017834	520.24054
55.054161	315.27243
57.032578	195.242188
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67.054001	1157.925293
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69.06926	190.281967
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103.054985	77.460159
105.070084	1960.801758
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111.042984	424.9534
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115.052719	172.172531
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119.086288	1053.802368
121.064781	308.488464
123.080315	664.840698
125.060059	187.665329
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133.10054	536.340149
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167.084305	147.42691
169.10144	442.981964
171.11618	502.849823
173.095963	273.256683
173.132385	264.604645
175.111542	61.59964
177.089066	238.228058
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183.079178	78.237328
183.117371	183.386383
185.096329	92.222122
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187.110092	137.872528
193.102081	78.063995
195.117035	152.155396
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197.13295	357.256836
199.148392	45.320347
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207.115311	57.13813
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211.146698	161.146622
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215.108261	68.951813
219.13707	171.485947
223.149765	91.454422
231.138245	29.197884
235.151566	71.425575
239.142944	56.908524
248.14975	45.299454
249.163345	106.618271
253.156982	234.414261
263.142426	54.767517
265.193878	38.98148
279.17276	112.301804
295.168854	248.920319
307.172455	93.56501
307.205597	286.858368
367.225281	605.699097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215263
PEPMASS=462.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215263
SCANS=3780
25.310175	11.0
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316.151917	12.0
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497.354767	11.0
643.240479	11.0
768.144287	70.0
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856.254639	11.0
1161.189575	11.0
1164.145386	11.0
1274.019653	11.0
1287.778076	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215264
PEPMASS=440.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215264
SCANS=3781
56.058105	102.750298
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176.050308	43980.398438
194.060654	2791.545654
256.128204	10.68085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215265
PEPMASS=443.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LG-101506 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O
INCHI=InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)
INCHIAUX=BHIBZAZKKARFIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215265
SCANS=3782
55.055756	12.627702
67.054024	18.625546
69.06926	86.453026
81.068657	42.082569
83.08532	20.591669
85.063744	16.661551
95.084618	64.008781
107.085365	34.154678
165.087723	54.456776
183.099167	150.064697
189.01593	30.9464
275.108063	31.564159
301.14032	24.386711
313.105225	85.212219
331.114014	152.106033
443.238373	98.899582
443.243347	105.806358
443.292938	30.530743
443.302551	81.348221
443.335205	3584.928467
443.356354	55.53891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215266
PEPMASS=421.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LG-101506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O
INCHI=InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)
INCHIAUX=BHIBZAZKKARFIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215266
SCANS=3783
57.070004	355.903656
97.063622	68.411194
171.139679	170.918198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215267
PEPMASS=381.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arpromidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1
INCHI=InChI=1S/C21H25FN6/c22-17-8-6-16(7-9-17)19(20-5-1-2-11-25-20)10-13-27-21(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,19H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
INCHIAUX=KZZIVOLMJPSDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215267
SCANS=3784
67.041214	67.750999
70.333839	34.668194
81.044533	2124.379395
81.051262	119.52639
81.056503	49.05706
82.064423	530.890747
91.054207	328.386719
92.049065	146.03627
107.058144	133.007004
109.044952	1102.735596
109.05703	34.299381
109.075813	16560.724609
109.087814	226.136826
117.05706	566.917664
118.064484	1658.487671
118.809059	44.003147
119.073891	165.463379
126.102669	1513.256958
151.099457	263.21463
185.063934	1580.852783
185.071274	105.092361
186.071747	4371.170898
186.08168	102.010117
187.084396	59.585514
199.07962	101.23996
214.071884	47.155735
214.103165	34137.46875
214.111893	98.349617
214.121201	28.34853
214.31485	31.368618
215.123459	37.644276
215.568283	18.641867
216.209702	13.594522
231.129471	113.53582
273.14505	47.368065
381.220398	1090.30481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215268
PEPMASS=474.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18231355 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(C(=O)NCc2ccc([N+](=O)[O-])cc2)ncn1C1OC(COP(=O)(O)O)C(O)C1O
INCHI=InChI=1S/C16H20N5O10P/c17-14-11(15(24)18-5-8-1-3-9(4-2-8)21(25)26)19-7-20(14)16-13(23)12(22)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,22-23H,5-6,17H2,(H,18,24)(H2,27,28,29)
INCHIAUX=OUEBBIUZRQCBPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215268
SCANS=3785
37.000637	13.74187
39.022968	115.923172
41.042583	83.586197
42.042503	38.916142
55.028561	250.490692
69.033798	200.503357
82.040054	86.26667
84.054703	181.225433
94.038475	64.394127
96.054596	108.181755
97.027847	5815.083496
97.037018	137.333176
97.951729	27.990904
98.983528	152.801544
101.058983	29.046698
108.054085	62.821465
109.028343	51.567471
109.381546	14.248391
110.034668	17434.964844
110.04689	102.275635
110.881775	22.697029
110.902939	14.240638
111.030396	174.585693
122.034119	174.629547
124.051125	215.145386
128.045502	683.189697
152.044708	355.003784
160.052338	124.169334
162.066116	145.902115
164.045074	34.615295
178.06131	29.719486
188.044327	428.229919
206.057159	339.249756
224.069046	160.255447
245.064651	86.491753
245.072708	28.858913
262.093475	613.125793
286.094543	29.59931
304.036072	43.289986
340.103485	66.296707
473.241791	29.764736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215269
PEPMASS=398.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2L5SGH4CVS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCNc2c(C(=O)N(C)C)cccn2)CC1
INCHI=InChI=1S/C22H31N5O2/c1-25(2)22(28)18-8-6-11-23-21(18)24-12-7-13-26-14-16-27(17-15-26)19-9-4-5-10-20(19)29-3/h4-6,8-11H,7,12-17H2,1-3H3,(H,23,24)
INCHIAUX=MNIPVWNHCWNYRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215269
SCANS=3786
42.034164	149.710327
56.048996	294.316895
58.064857	3657.107422
67.041718	104.413933
68.049332	114.055412
70.064735	4182.053223
70.073029	193.318665
72.080482	129.601608
78.033592	2757.067871
79.055107	154.615417
82.064575	410.298126
91.527779	52.976311
92.049881	145.400269
93.044243	141.762878
96.04364	87.013329
96.080414	391.273865
97.075989	126.054214
98.082352	118.85183
98.096695	200.451981
105.044678	1320.992798
106.028519	5742.309082
106.044586	33.195145
106.064278	878.871399
107.049065	289.577393
108.043434	350.195435
108.051804	61.458298
108.081169	121.100494
116.048576	298.450989
117.057083	285.622314
118.051918	277.255707
118.0634	343.304474
120.044357	519.449341
120.050018	96.706665
121.038376	311.13385
121.050209	282.084656
121.064552	446.463165
122.023277	477.006836
123.068726	72.414009
124.038979	1230.349731
131.061783	158.939926
132.06694	296.34668
133.015732	65.3358
133.039352	34429.722656
133.054108	326.132385
133.076065	4755.359375
133.710464	22.510571
133.821823	51.492931
134.060013	1484.536743
134.135315	23.645769
134.219406	14.810428
134.248917	28.539463
135.054947	1974.974243
135.092407	62.042988
136.07518	158.627426
143.058655	113.779099
145.077652	126.356377
146.083099	189.255188
147.054825	102.018303
148.074722	154.518143
149.080627	97.855209
150.09079	618.248169
151.049438	563.002197
159.05571	151.229446
159.089386	88.11129
160.974167	10.992955
161.045441	83.262047
161.071426	149904.875
161.086563	1834.159058
161.204712	55.451141
161.231766	22.180456
161.441452	124.850571
161.644867	46.16151
161.818985	29.593952
161.86937	23.213211
161.891357	21.191168
161.938599	32.951965
162.050827	40.402702
162.205597	26.998611
162.521454	31.221737
162.630829	14.426507
163.069321	142.312332
163.086945	2606.609863
163.159592	44.766567
164.085327	105.495323
175.086945	533.409302
176.08931	101.025345
177.102325	382.616516
178.097626	2277.596924
179.081512	606.430664
189.102585	279.265137
190.110458	4347.465332
203.115982	93.945633
205.133698	4368.541016
206.08902	135.516663
206.129379	90912.914062
206.146378	731.140564
206.555038	80.186562
207.024796	46.974319
207.099487	54.61293
207.542343	43.257786
208.219803	11.425512
231.150513	425.896027
232.153992	53.139835
233.16481	3441.252197
398.221069	99.347427
398.254456	2964.186279
398.308411	127.254654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215270
PEPMASS=405.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retelliptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1c(ccc(OC)c1)[nH]3
INCHI=InChI=1S/C25H32N4O/c1-6-29(7-2)14-8-12-26-25-23-17(4)22-20-15-18(30-5)9-10-21(20)28-24(22)16(3)19(23)11-13-27-25/h9-11,13,15,28H,6-8,12,14H2,1-5H3,(H,26,27)
INCHIAUX=PAVKBQLPQCDVNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215270
SCANS=3787
86.09713	116.192734
291.137817	136.231995
304.141602	139.239227
317.153534	1066.682617
317.164154	106.144814
332.176239	6309.816406
332.191742	183.318222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215271
PEPMASS=346.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215271
SCANS=3788
39.023052	81.405342
43.017395	57.533352
44.049232	1041.093262
55.016834	74.422165
65.03756	413.619629
70.065079	84.650246
77.038086	2244.895752
77.045959	59.704868
78.046021	248.505417
79.053711	5543.995117
79.061409	35.617409
79.063927	24.503796
80.177826	14.979107
81.069862	84.133034
86.05941	529.997559
90.045227	491.897583
91.053886	3246.845703
91.060684	178.652298
93.069687	494.910095
94.041435	187.037842
94.079811	74.011009
95.048363	277.19342
102.048523	341.489136
103.05407	4356.924316
103.06295	107.465668
105.003555	60.366268
105.033279	339.851715
105.044167	121.873718
105.06955	9851.107422
105.07888	131.822739
105.935852	19.847771
107.048973	4130.049805
107.060913	125.191887
107.085274	148.183044
108.087898	42.218777
109.063904	505.535339
115.054703	242.441864
117.069794	178.029663
118.041336	2612.644531
118.050552	89.979858
119.048599	2680.19751
119.085899	372.392883
121.026505	95.615692
121.064781	5011.423828
121.076553	64.653587
122.066002	165.30397
123.043114	143.477997
124.051628	101.322044
131.049316	845.486633
133.064621	3857.296631
133.076981	173.949585
134.072449	7527.675293
134.085678	150.724442
135.043823	5801.477051
135.055634	62.755409
137.060608	220.620361
137.095306	54.506588
138.067001	158.947861
138.097733	33.157124
139.073349	215.256973
147.069	158.83812
147.080383	173.024887
149.059967	1067.67627
150.06752	17879.140625
150.07785	174.217087
151.076828	52.660538
153.09053	66.174698
162.092361	125.000877
165.074951	87.618919
165.091263	45978.605469
165.107544	413.619476
165.464783	57.836441
165.47287	12.839154
165.556793	18.551807
165.581512	24.605984
165.683197	27.351013
165.732666	28.993736
165.994537	29.144207
166.00061	14.220789
166.063812	14.378036
166.963348	13.703131
179.106934	47.063412
194.118225	564.750854
220.13414	85.890961
238.142715	148.55307
346.203766	370.636261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215272
PEPMASS=433.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl 36378 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCCC1Cc2ccccc2O1)NC(C)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C23H32N2O6/c1-3-30-23(29)18(10-6-9-17-14-16-8-4-5-12-20(16)31-17)24-15(2)21(26)25-13-7-11-19(25)22(27)28/h4-5,8,12,15,17-19,24H,3,6-7,9-11,13-14H2,1-2H3,(H,27,28)
INCHIAUX=HTBXOXWJOIKINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215272
SCANS=3789
39.024403	28.09852
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45.033291	468.055786
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55.054123	95.459854
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67.051781	20.993057
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72.08094	160.809784
73.064384	523.990479
77.038216	66.76548
79.054573	168.26091
81.068954	73.849693
81.073738	70.927406
82.064568	541.17749
84.01664	14.706834
84.080444	3608.036865
84.089706	14.183594
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91.053772	2245.834961
91.060356	82.734596
91.071762	18.090855
93.069641	56.725285
94.065414	65.169556
95.085136	51.518177
96.080902	403.534454
98.059021	188.799042
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102.054695	610.615112
102.066299	27.32539
105.068161	64.503349
107.048576	2527.098389
107.057335	53.653015
107.072037	11.834825
108.080482	36.948975
109.08831	159.920303
110.095757	345.588135
110.102615	34.773701
114.090683	27.865448
115.054169	28.732141
116.070786	251.266373
117.077278	59.847492
119.049141	510.40274
120.083214	34.446724
121.064423	143.665405
122.096367	178.418564
128.059219	63.405178
129.069687	216.622681
130.085953	554.741455
130.108307	19.888577
131.049088	1162.152222
131.062881	48.373264
133.065491	266.572876
135.078629	74.562897
142.085556	215.184067
142.091385	45.042252
143.085541	375.792999
145.064606	1216.651855
145.073929	39.07003
145.101074	1329.575562
147.080658	371.131989
155.060104	25.332245
155.086487	124.423958
157.066406	80.087746
159.080688	37.423847
161.09581	160.560577
170.117111	328.943726
170.121704	95.033646
170.704071	11.373432
171.081223	401.556396
173.096359	980.171448
190.116577	21.599323
190.123703	1059.189453
196.131302	17.099798
199.078445	25.344854
199.112366	67.134888
201.088608	31.51993
216.124115	30.799675
216.138824	6579.118164
216.152557	48.775433
216.158203	10.77685
216.999527	10.639649
244.132172	57.029194
247.130508	36.439102
262.143616	329.131195
262.181274	34.572529
290.156555	20.992882
290.164734	30.536379
290.175018	10516.094727
290.190277	131.32663
290.216614	24.000301
290.228027	26.354822
291.093781	13.933889
291.187714	19.353222
291.334778	11.020118
359.196716	883.881836
360.209747	24.748482
433.230103	67.022598
433.234619	36.211636
433.250793	20.813393
435.242584	14.385785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215273
PEPMASS=411.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c1
INCHI=InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)
INCHIAUX=LLDXOPKUNJTIRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215273
SCANS=3790
40.017723	26.968554
42.033958	280.396729
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54.033863	66.886642
55.041103	56.341751
68.049202	110.721245
77.038315	192.152191
80.05014	46.512417
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102.046745	124.431503
103.053558	1810.505859
104.061272	86.287048
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116.052948	143.665695
117.056404	810.982422
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119.072403	1123.488647
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144.080505	518.23761
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152.037674	110.404526
152.061798	146.691345
153.046539	223.722122
154.042191	1353.108887
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155.085693	90.167717
156.040405	132.685104
164.024597	64.704193
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166.080963	47.496796
167.073196	120.011154
167.086792	291.473907
168.080978	234.613037
169.061508	41.801403
177.070862	110.474892
178.042831	127.150177
178.065094	79.320999
178.077805	337.399811
179.103256	33.33564
180.057877	6854.555664
180.065063	93.668602
180.079987	805.872803
180.10556	16.33062
192.078384	93.343422
194.096725	1570.764404
195.113464	62.313282
198.068039	864.7677
204.075226	103.603157
204.080811	51.781403
213.080872	88.847054
220.076096	567.504272
222.090836	382.809235
226.08728	143.760696
238.087051	355.795044
240.065552	54.052044
240.102051	14095.988281
240.119705	51.12394
241.123795	47.920998
241.345856	20.04874
241.752823	13.111358
253.098892	33.541431
254.103256	134.812881
350.094086	191.575974
376.111481	91.113098
393.14212	134.871613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215274
PEPMASS=384.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafronyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
INCHI=InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
INCHIAUX=KBAFPSLPKGSANY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215274
SCANS=3791
39.0224	73.085251
41.038147	62.293839
43.0173	230.461426
43.053455	80.573883
43.056892	72.761642
44.049416	1362.123779
45.033173	167.915756
55.017952	154.197876
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57.034142	23.315882
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58.992302	14.160124
64.091721	41.829273
65.038559	73.771843
67.05426	1177.183472
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69.033501	496.897797
69.069862	199.111786
70.065689	70.911644
71.049072	1589.230591
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72.086571	137.816711
73.028206	114.16082
78.058731	43.708157
79.05455	54.649216
81.069664	269.579773
83.050201	52.101898
85.064568	2018.445923
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91.054237	58.841251
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97.0644	736.523926
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99.043205	56.829544
100.048889	18.542225
100.105247	33.432289
100.111923	15852.005859
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115.054001	187.987274
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125.058838	76.316833
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139.077194	19.967848
141.019302	44.703011
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153.069595	812.627502
155.085251	162.378555
165.070801	1052.65332
167.086273	735.494202
169.086639	28.211018
170.094208	284.462708
177.070389	108.897675
179.086166	1804.461548
181.065384	1888.649414
181.073288	43.504417
181.082092	47.932915
182.074997	49.160805
183.080307	234.745468
183.102615	144.913635
189.064972	13.77002
191.087296	133.489655
193.065735	530.818176
193.079895	37.934582
193.102432	426.33371
194.108521	133.441681
195.080551	718.993408
195.089462	28.467415
202.079422	50.612053
203.086105	133.522827
205.10202	257.666565
206.112198	36.212574
207.078918	235.349884
207.109283	61.655376
207.117462	97.412857
209.134125	70.803986
216.092361	177.037186
219.116379	111.903389
221.098648	98.561989
221.133179	719.036621
225.128708	35.943203
227.103333	64.166908
231.108749	35.939095
231.117554	884.842285
237.0952	28.803162
237.128616	359.901337
249.127487	2840.538818
250.211853	14.164617
267.13739	1258.143188
311.161499	257.490143
311.17746	11.194833
384.253906	340.6633
384.259644	22.510891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215275
PEPMASS=586.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cadazolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4c(F)cc(N5CC(CO)OC5=O)cc4)CC3)c(F)cc2c1=O
INCHI=InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)
INCHIAUX=XWFCFMXQTBGXQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215275
SCANS=3792
568.189514	328.331696
586.194702	132.814072
812.730347	10.530469
875.210815	10.469531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215276
PEPMASS=374.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103253-15-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2c1cc(F)cc2
INCHI=InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
INCHIAUX=JLPYLHLUHJOPNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215276
SCANS=3793
89.038452	2104.813232
98.999687	692.328003
125.014931	42226.109375
125.029366	222.947601
125.338936	34.630459
125.34597	10.590761
127.011826	7217.536133
127.023781	348.038971
161.061035	169.610977
162.071533	4944.796387
202.102737	540.940796
204.121323	117.636955
230.097672	407.860687
230.109589	63.759296
248.108612	341.88562
286.080292	1694.123047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215277
PEPMASS=481.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162110 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)SCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H32N4O6S/c23-22(24)33-12-8-3-1-2-7-11-18(27)25-16(14-19(28)29)20(30)26-17(21(31)32)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H3,23,24)(H,25,27)(H,26,30)(H,28,29)(H,31,32)
INCHIAUX=RGWPXFSVDDQSJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215277
SCANS=3794
20.756531	11.0
71.053932	11.0
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97.066513	94.0
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105.068687	136.0
106.231026	11.0
107.046837	125.0
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113.060226	37.0
120.814072	28.0
129.014099	130.0
166.083588	89.0
184.0811	74.0
191.067398	92.0
209.549988	11.0
223.063644	63.0
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293.131989	58.0
316.132629	66.0
405.203064	92.0
570.460022	11.0
599.664062	11.0
637.947937	11.0
695.820557	11.0
759.697876	11.0
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1060.290405	11.0
1138.093384	11.0
1148.970459	11.0
1242.473389	11.0
1245.13208	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215278
PEPMASS=410.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balovaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(Cl)c2)-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
INCHI=InChI=1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
INCHIAUX=GMPZPHGHNDMRKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215278
SCANS=3795
42.034592	68.247948
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64.82473	32.21386
78.033401	733.241211
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81.069611	1324.354004
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115.052017	33.957958
120.069275	103.227921
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140.027908	119.526321
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150.010223	67.681091
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162.102493	95.626564
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204.030579	476.475494
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207.106873	90.262993
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214.042603	39.919098
216.030853	236.193619
218.046829	416.056915
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234.064957	77.930878
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242.04808	122.561363
244.063385	207.230545
261.089508	2151.214111
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263.081451	196.811768
270.078705	920.334412
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272.093567	1196.84021
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284.09613	138.105652
315.13678	33951.132812
315.158142	154.90892
315.450287	15.262305
315.93866	29.165117
316.165009	53.964565
316.306976	30.003939
316.379974	31.078482
316.463776	15.00933
316.849182	37.799454
317.406067	32.147068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215279
PEPMASS=443.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H31O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=BGSOJVFOEQLVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215279
SCANS=3796
43.017757	129.019791
77.037865	101.349327
93.072945	48.714069
97.064331	352.831085
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105.070854	115.639771
115.055481	81.138832
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128.061447	44.960533
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133.062927	70.309486
143.086212	99.938103
161.095749	106.67009
163.112396	80.875076
175.113281	112.438545
183.119186	73.260368
185.096817	59.923069
199.111008	52.899635
201.130936	75.178047
223.150436	55.300838
225.136337	26.954016
239.144028	48.243954
241.159714	137.915298
251.143402	64.863174
267.175568	85.781227
291.174957	84.022552
309.187286	227.76857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215280
PEPMASS=446.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cerdulatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1
INCHI=InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
INCHIAUX=BGLPECHZZQDNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215280
SCANS=3797
56.049744	288.15274
68.013062	90.881073
71.060051	50.938759
82.065392	83.284683
95.02314	109.578613
106.062233	66.228951
109.073692	70.484741
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215282
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016215282
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215283
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215283
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215284
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215284
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215285
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CHARGE=1
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215286
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
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323.170593	60.990986
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349.177429	121.612053
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393.163147	2631.531738
393.194489	15.220633
396.150787	941.206299
411.172241	217.782928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215288
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215288
SCANS=3805
271.082184	42.149422
327.110382	259.438263
341.126526	29.136736
342.126404	76.04792
342.134918	312.839417
343.143066	59.897961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215289
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XPEXCFSBFPOSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215289
SCANS=3806
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235.111252	421.922882
247.111191	1051.807983
249.128723	175.617447
278.191376	167.809158
306.18515	2379.333984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215290
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215290
SCANS=3807
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336.563049	24.266912
336.811157	19.439024
336.897217	11.171415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215291
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215291
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462.107635	78.150154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215292
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=LECZXZOBEZITCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215292
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215293
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016215293
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294.159607	49.711308
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309.186584	275.154236
327.19458	209.469803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215294
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=METQSPRSQINEEU-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215294
SCANS=3811
41.038368	247.89978
55.018017	464.929077
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67.053818	793.952087
77.0383	685.208618
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143.085037	781.759216
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159.116928	699.379517
161.095215	259.048126
161.133621	54.945774
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168.091736	134.138306
169.100296	311.805969
171.1185	343.502014
172.088669	72.054413
173.098389	168.37767
173.133728	247.41861
176.116165	85.400894
177.092514	423.623291
179.107758	167.59375
181.102798	138.511307
183.117676	172.494202
185.132217	245.019638
187.11142	98.933846
191.106979	125.501335
195.11853	184.546539
197.13298	465.224274
201.128693	125.568039
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211.149155	214.303604
213.130066	152.742432
215.145538	176.381851
217.121948	86.360664
223.147064	76.010818
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227.146194	92.655647
239.143524	63.208767
257.152252	170.065613
281.155304	103.943871
297.184814	91.763947
307.167816	99.603714
313.200439	83.532639
367.22876	471.532257
368.224487	104.607216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215295
PEPMASS=402.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154015-73-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2CCCc3c(ccc(-c4ccccc4F)c3)-c2nc2c1cc(F)cc2
INCHI=InChI=1S/C25H17F2NO2/c26-16-9-11-22-20(13-16)23(25(29)30)19-6-3-4-14-12-15(8-10-18(14)24(19)28-22)17-5-1-2-7-21(17)27/h1-2,5,7-13H,3-4,6H2,(H,29,30)
INCHIAUX=LYVZEIIGDIHNFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215295
SCANS=3812
43.017887	36.713383
57.070423	89.876587
101.059692	97.520561
109.043823	239.571777
122.03788	67.690002
133.045502	99.942192
146.039505	67.983093
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148.053528	167.117325
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171.137543	72.110352
183.060379	148.160721
184.054932	89.924751
185.077606	213.628937
186.071136	155.623383
204.046814	26.458797
209.077805	38.364487
210.076645	44.811855
329.111633	37.527878
341.100403	15.186004
342.106567	82.862282
356.123657	153.648956
356.150085	39.403229
358.140106	285.950195
373.09256	43.628315
374.099487	95.842468
374.137726	312.135651
384.120667	49.618477
386.101471	102.407715
402.056274	66.891907
402.130219	43077.511719
402.14624	136.230484
402.225372	15.681837
402.72818	12.063778
403.117401	51.712246
403.155548	65.220161
403.33139	25.634821
403.464691	14.146701
403.487305	43.868946
403.813141	31.362816
403.839386	25.421721
404.065369	30.089289
404.307007	25.331785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215296
PEPMASS=440.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215296
SCANS=3813
77.038048	906.561218
81.069633	5128.306641
93.069122	1876.955444
106.072433	137.598465
121.044937	113128.585938
121.225395	28.691719
123.023781	2657.480225
123.719475	50.187195
129.04425	782.592896
148.055954	22130.744141
148.073746	64.990952
149.059357	35047.25
149.49321	11.869172
176.050644	30127.064453
177.08287	33.495476
194.061752	1551.720337
211.109955	42.7286
239.097855	15.952678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215297
PEPMASS=462.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4830119 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)c(COC2CCCC(OCc3coc(-c4ccc(F)cc4)n3)C2)ccc1
INCHI=InChI=1S/C25H26FNO5/c1-16-4-2-5-18(23(16)25(28)29)13-30-21-6-3-7-22(12-21)31-14-20-15-32-24(27-20)17-8-10-19(26)11-9-17/h2,4-5,8-11,15,21-22H,3,6-7,12-14H2,1H3,(H,28,29)
INCHIAUX=YMHHKFPAJUWMQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215297
SCANS=3814
26.263632	11.0
49.451042	20.0
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315.109894	203.0
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315.270294	28.0
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345.862518	11.0
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462.169006	6949.58252
462.229706	46.0
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464.322235	11.0
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484.383423	11.0
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591.583923	11.0
848.212891	11.0
880.068298	11.0
1013.462158	11.0
1187.512573	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215298
PEPMASS=421.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LG-101506 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC=C(C)c1c(OCC(F)F)c(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O
INCHI=InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)
INCHIAUX=BHIBZAZKKARFIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215298
SCANS=3815
50.450062	11.0
54.124622	11.0
55.674667	11.0
55.712173	11.0
73.026497	182.0
76.283554	11.0
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106.295776	11.0
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153.055267	81.0
196.473938	11.0
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314.70166	11.0
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331.09201	11.0
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410.773773	11.0
502.398071	11.0
725.207947	11.0
1112.048462	11.0
1183.402832	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215299
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10555271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1
INCHI=InChI=1S/C17H21N3O2/c1-3-22-14-6-7-15(13-5-4-8-19-11-13)16(10-14)20-17(21)9-12(2)18/h4-8,10-12H,3,9,18H2,1-2H3,(H,20,21)
INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215299
SCANS=3816
44.049759	3634.492676
44.054489	148.001343
69.033752	166.034485
115.054237	586.563477
116.048721	82.171867
117.056915	140.283966
118.065399	270.810822
120.041817	67.469521
130.064819	45.993389
134.060455	31.597404
140.049042	156.46402
142.065079	595.402954
143.048798	154.709579
145.075623	166.750656
146.060379	274.185974
157.075516	952.231934
158.083694	1235.927002
162.089417	220.087494
169.075165	256.830902
170.058105	288.473053
182.08168	72.069717
184.075119	166.808777
185.07074	449.057098
187.07338	107.857834
187.086563	5304.522461
187.102936	73.398849
188.069183	269.656921
188.108078	151.057037
194.058624	143.587845
195.051926	132.917664
201.104919	107.249359
211.0858	922.959717
212.07103	682.78186
213.101929	207.480347
215.117538	9920.94043
216.102188	28.725435
228.09259	246.616516
229.097366	1430.638062
229.120804	10.679594
229.134964	84.440338
239.118317	746.718628
240.102203	330.141479
242.103149	169.62558
255.10968	96.603912
257.128754	5014.502441
283.144012	223.324921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215300
PEPMASS=354.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193746-75-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
INCHI=InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
INCHIAUX=PDTYLGXVBIWRIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215300
SCANS=3817
28.439428	101.0
34.348244	141.0
39.023224	356.0
42.000839	94.0
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187.06604	468.140747
197.052383	61.0
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212.059662	109.0
215.061783	56.0
216.090271	99.0
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230.074341	98.0
240.05249	150.0
244.086853	96.0
271.098419	7372.118164
271.118103	27.0
271.187927	12.0
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281.060547	11.0
296.123444	70.0
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309.114227	34.0
311.127777	120.0
325.147766	80.0
337.142944	755.94342
338.386627	40.0
353.887085	22.0
354.169891	1062.620117
354.218079	99.0
354.289032	13.0
356.877502	44.0
380.61615	11.0
863.899719	11.0
916.318909	11.0
1241.046631	11.0
1285.682495	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215301
PEPMASS=281.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215301
SCANS=3818
42.034718	312.212738
44.049812	332.938354
44.057175	21.097431
55.054066	259.607422
56.050121	150.967255
57.071507	61.601776
67.054588	1184.991211
69.070236	410.731873
70.064713	520.267761
72.080933	6005.858398
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86.059837	76.938683
91.053459	308.495087
91.059677	81.979744
93.061752	84.449005
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102.054512	13.709955
102.09079	201.666855
105.070633	233.267593
107.07621	45.461529
107.085533	2942.290771
119.087967	48.884388
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133.101364	109.903
135.116791	15802.178711
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135.687775	11.473626
135.858643	13.442234
135.866302	34.197353
145.096832	258.464294
236.164505	333.063843
281.222687	6696.526367
281.240967	69.160416
282.193146	17.116182
282.236145	38.358418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215302
PEPMASS=306.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215302
SCANS=3819
55.054104	180.76683
67.041328	173.175568
69.04512	120.625038
80.049362	237.406113
81.044876	1905.814575
81.057747	61.455364
82.065094	643.851379
92.048157	130.15126
104.049355	875.255127
109.075867	2353.515869
109.087959	107.018127
120.045341	699.982666
124.087128	60.066364
198.091629	2297.969238
306.158173	162.018204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215303
PEPMASS=349.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=851723-84-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O
INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215303
SCANS=3820
101.038727	119.84874
103.053276	83.69416
109.045578	140.568222
115.044861	59.897312
115.054092	3784.147461
115.061836	133.265167
116.048676	1218.152344
123.059692	58.828217
128.049438	364.794037
130.064926	595.635681
133.04599	144.045776
135.047531	250.936829
135.060394	284.909149
140.048767	588.585632
142.065079	4942.752441
142.077942	59.914513
142.088089	106.630226
143.064102	62.129421
144.080948	499.953278
146.039658	392.544434
147.057846	98.339874
148.055496	7119.427246
148.064789	59.077301
148.069031	87.089348
150.070755	726.272034
156.081085	1190.288208
160.053528	110.313858
160.058182	58.625526
160.074738	124.580322
161.063599	810.985901
162.071396	19426.216797
162.08342	135.21228
164.051193	81.561325
174.07225	131.428467
176.084793	339.237427
178.066116	5563.51123
178.079193	96.910271
188.049927	87.434937
206.061188	3912.32251
206.077484	40.489635
206.911819	10.044467
211.06459	164.27626
220.075943	402.37677
263.095764	68.640434
270.115295	106.250664
275.097626	141.054779
276.106537	303.658295
289.112518	99.394722
290.119781	352.721069
290.126984	220.620377
303.132843	350.678223
305.144958	3113.589111
335.114502	30.492977
349.122498	129.791382
349.13562	3629.066162
349.147705	187.735321
350.131409	145.78775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215304
PEPMASS=310.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amolanone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21
INCHI=InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3
INCHIAUX=HPITVGRITATAFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215304
SCANS=3821
44.049313	61.514931
56.051365	25.727613
58.065174	7185.700684
58.073215	40.038841
59.062458	56.998226
72.080704	300.593048
72.086777	44.315613
74.095932	26.318144
77.038429	153.572815
86.096527	1086.028931
86.690964	13.551793
91.054329	331.999664
100.113136	81.642113
103.054787	144.942184
105.032944	399.710175
107.05088	26.869518
115.053703	469.460968
121.026985	48.725418
131.049911	71.995712
133.028824	366.276367
152.061249	349.233398
153.069977	969.458801
153.076996	47.68816
159.042923	30.705383
165.069733	135.64035
178.077255	269.737579
178.083145	14.752638
181.064087	409.142212
181.103149	143.776321
183.080688	78.706306
189.07132	37.446201
194.07283	17.607164
209.059402	1906.779907
209.067261	14.927235
209.097061	126.5214
219.080887	12.037191
237.090393	147.238205
310.179474	1714.104248
310.188751	14.777312
310.195679	17.972891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215305
PEPMASS=415.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215305
SCANS=3822
42.033417	74.189926
43.017857	95.805801
44.049831	270.189667
57.058056	266.025208
58.065052	812.02002
65.03907	237.498474
70.065636	432.0979
72.080887	5440.175293
72.091339	49.852108
77.03994	103.791931
79.054588	72.741959
91.05452	198.238312
108.9701	25.128069
109.010689	10293.310547
109.019814	122.29731
109.02507	22.863239
109.06514	883.644226
109.831856	15.102263
111.007492	95.043243
116.050941	84.114609
117.057198	588.162292
118.066414	378.75412
121.064423	1185.985229
125.025818	101.981384
130.064819	73.165627
133.066071	106.655937
135.012772	119.02578
135.080002	59.867115
136.02179	119.025551
137.036362	79.618843
137.05954	2895.385498
149.059158	241.266495
150.037033	22810.986328
150.04744	61.004539
150.053085	78.118668
150.117752	13.923841
150.674545	24.393629
152.033508	583.164978
152.053802	206.000351
158.059555	73.572144
161.06041	120.371986
162.036469	131.145752
164.05751	80.238373
165.035751	69.859985
174.036789	305.851685
177.971939	27.732561
178.031921	41528.847656
178.049835	250.046524
178.056152	22.679052
178.419891	47.26244
178.428284	40.092327
178.797714	28.696985
178.871872	11.614265
179.02533	32.920162
180.028778	1101.578247
180.047363	79.042656
191.039871	1128.316895
193.036209	115.048096
223.090302	439.657318
234.058228	108.99379
310.089233	1717.33313
312.105316	604.113892
328.099487	497.942963
370.114288	380.942444
415.164185	101.336075
415.170074	50.776249
416.175171	29.064425
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215306
PEPMASS=586.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1
INCHI=InChI=1S/C26H19F4N7O3S/c1-13-33-19-9-7-15(11-17(19)24(31)34-13)37-21(12-23(36-37)26(28,29)30)25(38)35-20-8-6-14(10-18(20)27)16-4-2-3-5-22(16)41(32,39)40/h2-12H,1H3,(H,35,38)(H2,31,33,34)(H2,32,39,40)
INCHIAUX=XPHVEPITOPVRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215306
SCANS=3823
139.054382	148.180191
158.071106	347.003479
167.049225	111.499802
176.078751	53.560555
185.062027	56.966125
198.087753	36.396572
224.09259	43.509956
225.097519	36.248051
278.055634	91.596611
320.075684	379.507294
320.088654	25.646734
463.118347	14.962935
477.137695	50.567314
485.134003	122.66993
505.140717	360.825623
506.134399	205.42688
531.079468	45.107235
532.086914	39.881248
546.120789	65.929062
569.087036	57.793633
569.10144	391.746368
570.097961	13.075444
585.352539	10.94631
586.128052	17236.3125
587.084961	52.803997
587.151306	62.407104
587.343994	23.365469
587.660706	13.476142
588.017883	18.925108
588.27832	14.268715
589.089966	17.454584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215307
PEPMASS=305.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVN-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1
INCHI=InChI=1S/C21H24N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
INCHIAUX=IBUHDDLETPJVGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215307
SCANS=3824
38.157539	29.887276
42.034077	39.171413
44.049774	2225.961182
44.055256	53.673923
45.047169	45.18066
51.023708	83.933838
77.03862	2653.910156
77.547493	10.682353
79.054314	4263.596191
79.067009	71.372696
91.054504	290.980225
95.04953	61.685623
103.054237	3526.526611
104.976097	10.29553
105.01281	17.864254
105.046638	78.711304
105.056587	96.421677
105.069923	26363.980469
105.082596	254.088303
105.182266	23.063759
105.36795	14.831417
105.934784	22.19573
115.055267	102.560234
117.070305	41.758724
130.074814	31.790911
131.072433	54.54681
142.065475	31.36562
143.072617	336.299103
155.073868	77.822403
156.081329	219.507507
158.096878	1862.977295
160.114136	26.341599
170.095108	441.597473
171.104797	669.957092
232.1147	70.045776
246.126343	51.77869
247.133392	168.553986
261.151581	41.633701
262.159332	15373.070312
262.181854	61.332718
263.181976	31.180643
264.079132	10.464022
276.176392	473.899628
276.19635	23.341761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215308
PEPMASS=295.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimetacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
INCHI=InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3
INCHIAUX=RYQOGSFEJBUZBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215308
SCANS=3825
24.921112	49.775902
42.03434	312.786041
44.049316	136.875214
56.050423	309.649078
58.005161	22.336164
58.044682	24.040882
58.056091	15.37241
58.065109	21485.412109
58.072933	184.304428
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58.286217	12.331038
58.290707	11.661962
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58.661766	18.497751
58.69445	22.410042
58.711029	11.939499
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59.026699	31.475729
59.062	84.169617
71.073074	371.349915
84.081345	46.644001
86.096375	12256.201172
86.107803	69.85675
91.054649	117.836288
105.069778	81.854034
106.065308	94.324486
115.054298	38.670097
117.05761	52.585167
117.069931	94.207428
118.074287	28.507172
130.065353	78.456474
131.072601	21.415096
132.081329	51.533207
158.096817	20.516666
171.104599	36.428116
179.071198	44.30584
180.080444	330.930084
192.081192	170.50206
194.096924	390.230682
194.10437	56.740211
206.096191	186.213654
207.103668	1306.785522
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220.112213	31.513348
222.054962	10.763453
222.128021	2592.239014
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223.123138	54.765213
223.136749	91.238083
234.12735	600.910767
249.149323	29.013605
250.159439	1437.236694
295.219482	139.987961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215309
PEPMASS=528.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumefantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1
INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215309
SCANS=3826
41.038818	560.082764
44.049774	101.281952
57.070057	1680.007202
58.065037	193.847244
74.096474	267.174927
86.096268	198.210587
100.111244	377.337708
130.158432	346.215454
276.090424	52.470383
327.08194	411.171906
346.031036	2463.501709
348.0271	730.752441
348.045837	812.291382
360.046082	115.182716
362.049866	82.835121
374.047668	76.211983
376.065735	135.364746
383.014191	2167.312256
383.143829	508.618256
385.013123	834.664673
397.018799	85.38829
398.026794	163.658813
418.114227	147.022858
428.055237	220.457123
433.132874	92.106339
453.079773	241.868713
454.088409	3258.976318
456.087219	1817.373291
468.10437	660.047363
475.18219	208.999466
510.151245	10913.458984
510.178406	126.072067
511.128998	21.941463
512.149292	6857.758789
528.169067	296.293976
530.158325	332.806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215310
PEPMASS=401.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=35423-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1
INCHI=InChI=1S/C18H28N2O6S/c1-5-20(6-2)9-7-8-19-18(21)16-11-13-10-14(24-3)15(25-4)12-17(13)27(22,23)26-16/h10,12,16H,5-9,11H2,1-4H3,(H,19,21)
INCHIAUX=GKMUNXZFFRKDML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215310
SCANS=3827
59.049393	289.452332
65.038811	129.252548
72.079315	124.379112
86.095741	375.144196
107.046089	92.484108
108.057938	291.115234
114.128677	166.525558
131.15535	112.90522
136.053207	383.051666
138.065445	98.799103
151.075394	2050.244629
151.089996	64.169113
163.038315	68.673111
178.062302	808.452332
188.070511	77.779221
190.061691	382.022125
192.101212	236.166885
197.028534	252.652954
215.038452	1463.445068
227.037003	124.463669
243.032333	2900.46875
271.028992	201.451218
328.084747	5563.846191
401.175232	1555.497314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215311
PEPMASS=310.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safironil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1
INCHI=InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)
INCHIAUX=HLSXICGBWKECLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215311
SCANS=3828
39.024506	148.590897
41.038548	173.937881
42.033871	78.254707
45.033791	1283.689819
50.015541	209.442612
53.039825	52.22884
56.013405	113.486038
56.04953	147.337097
59.048958	230.40509
63.022911	291.009735
65.038872	205.691727
66.010147	189.605133
71.048958	681.19104
73.065353	205.239166
76.018074	144.004257
78.033951	3290.556152
78.04248	32.013775
79.054619	252.553268
80.048943	360.99118
81.033463	1449.818115
84.043915	134.675735
90.034065	822.588196
91.053871	1050.285278
92.049332	736.298889
94.06472	700.792236
103.029114	1658.87439
103.035011	109.351387
103.056824	57.895267
104.013939	219.613739
104.049538	40.824738
105.044121	743.843933
106.028542	6179.404785
106.064583	64.304443
107.0728	68.233322
108.04451	2829.071289
110.059029	92.344513
113.511139	53.080791
116.048523	357.337616
117.056976	1182.419067
118.065201	2038.887573
118.078278	106.378441
120.043945	2077.43042
120.063217	91.849663
120.081146	365.780365
121.040863	109.23188
122.059753	783.656189
130.064301	145.214432
131.024216	3857.885498
131.035461	206.880753
131.042862	39.359394
132.068954	259.912628
132.081314	83.445175
133.039215	566.768982
133.054108	157.450302
134.059372	585.634521
135.054764	484.79071
135.068069	834.295105
136.039246	3328.049072
137.083603	79.300865
143.060272	97.269714
145.076675	100.976776
147.054276	84.352173
148.038773	78.569046
148.076691	375.199738
149.032455	113.871948
149.047318	145.513916
150.054581	348.983368
150.077087	64.471855
150.091339	4965.044434
151.049423	106.652664
159.056046	160.869202
160.049957	356.495117
161.071259	1383.79248
163.085892	1185.669922
164.071106	743.093445
174.066879	168.131454
175.086197	80.415527
176.071213	493.391998
178.073898	147.091278
178.081131	106.413071
179.082245	342.013977
188.082275	1279.683105
189.065445	542.889099
193.097229	3372.498535
206.092682	97.318451
211.10791	608.531433
218.093872	874.458374
220.109024	815.916931
221.092636	2130.66333
228.112671	48.884548
234.123337	682.988342
239.102966	966.046875
246.125259	578.411682
250.118774	5084.804688
251.111664	120.821075
260.139862	250.145111
278.14975	2109.043945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215312
PEPMASS=400.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adrogolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1
INCHI=InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3
INCHIAUX=KTEBZVJGMARTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215312
SCANS=3829
43.01897	267.360504
55.053551	105.585121
56.049686	2432.088623
58.994884	235.67598
79.053429	115.929832
97.009911	1085.994751
99.025681	393.580322
111.025528	472.054779
123.044044	5349.846191
123.055061	71.96759
124.034111	128.359741
130.063507	126.290169
131.048752	838.577942
135.027496	96.35659
137.059937	772.965271
139.057526	2845.435791
141.074341	464.352722
148.07518	109.740082
149.059906	1447.886597
153.073196	1759.514648
158.05838	253.55777
161.061661	199.675888
162.054016	51.51405
163.064011	330.376587
164.070984	1178.243896
168.08432	419.021545
176.07048	4148.796387
178.069656	276.957031
184.034225	159.632385
185.050873	65.192474
192.08342	71.463257
193.091064	146.681931
206.082214	655.197571
210.048615	1607.246338
213.094315	81.758263
217.031326	258.051819
219.116745	159.928665
220.098083	101.725266
224.082291	66.387802
226.044968	251.702972
236.110489	68.727676
238.046143	720.016663
238.090317	65.787125
239.107635	587.860168
242.102509	60.60918
243.809235	37.80719
247.105423	196.082535
247.112549	791.846313
252.100967	74.437317
253.06517	55.235664
253.105438	5268.541992
253.117645	101.534477
255.045105	107.191399
255.070572	87.866684
255.083344	1035.775635
255.098587	101.462486
256.056915	863.311279
265.123383	1083.671875
271.081085	328.277557
271.115509	49.702328
273.094177	1584.454712
281.09964	4317.745605
282.147614	117.812096
297.095673	440.656555
297.101837	20.004679
298.123596	379.502533
299.110107	12811.845703
315.106812	772.652832
316.136444	2686.276611
323.109833	241.047714
341.122498	2097.812012
358.147278	3326.165527
400.158905	1089.802124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215313
PEPMASS=479.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1
INCHI=InChI=1S/C24H26N6O5/c1-15(14-33-3)34-19-7-17(23(31)29-18-10-25-16(2)26-11-18)8-20(9-19)35-22-13-27-21(12-28-22)24(32)30-5-4-6-30/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)
INCHIAUX=MCZFNLTYIHTJSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215313
SCANS=3830
41.038422	123.0
43.053722	109.0
45.032967	110.0
73.065117	235.0
118.070854	86.0
152.344437	11.0
169.251312	11.0
215.043365	88.0
232.024796	11.0
253.365234	11.0
262.495941	11.0
287.096008	27.0
298.080719	79.0
299.095734	111.0
320.179626	11.0
321.2034	12.0
322.093262	231.0
330.239746	11.0
350.086853	313.0
370.138763	178.439255
377.680267	11.0
390.124573	107.0
395.156891	187.0
408.918274	24.0
411.810364	11.0
417.336304	11.0
431.064392	11.0
493.612854	11.0
506.198212	11.0
531.873169	11.0
622.952332	11.0
733.833984	11.0
871.487061	11.0
1178.082153	11.0
1258.324829	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215314
PEPMASS=517.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1
INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)
INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215314
SCANS=3831
202.073242	45.97718
232.081848	42.351875
248.103806	25.929125
330.121948	52.463409
386.183167	27.702307
430.173126	333.246277
489.250275	20.407797
517.242004	2413.65918
517.281799	39.46006
519.242981	62.893921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215315
PEPMASS=495.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1
INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)
INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215315
SCANS=3832
42.034084	43.787186
55.055531	95.492912
68.049629	2087.397949
69.069992	277.378448
82.064125	73.413589
84.045525	193.984802
84.080757	2133.187988
84.087517	104.143692
88.075226	141.587082
95.060356	125.930946
96.044388	7828.701172
96.05439	148.909485
96.080605	109.365082
97.042648	107.673676
98.061317	56.077694
108.080833	111.351059
109.038284	67.3545
110.059357	51.091095
110.097473	188.291122
111.054901	2261.191895
120.080322	409.884705
122.063385	86.818146
123.055511	714.210815
124.074715	202.695724
129.069977	931.621277
137.071152	117.448524
137.107468	338.051483
138.093384	154.168579
139.084702	81.126175
141.102463	145.300507
144.079437	403.572327
146.096298	140.40506
162.091354	54.532436
179.084152	68.280846
179.105026	49.229649
179.117935	14461.198242
179.129227	87.093224
179.134933	62.326012
180.078857	83.381096
180.176239	16.878553
180.613937	21.315554
181.095963	351.520477
181.107422	39.383511
181.134323	339.407928
187.226135	16.493519
207.11293	1061.403809
209.092667	41.543365
212.106689	143.169998
214.157806	283.21817
236.139709	854.750427
237.138229	77.193245
239.118713	5133.560547
239.139832	44.168907
270.148315	293.878235
324.130096	48.917233
324.138	75.222069
336.200195	38.318947
352.201843	5928.710938
352.21933	43.607265
380.195984	351.309509
408.183624	162.169876
408.192017	374.584686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215316
PEPMASS=376.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C25H29NO2/c1-21(20-28-24-16-10-5-11-17-24)26(2)18-19-27-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3
INCHIAUX=NHXOILLCRMVISV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215316
SCANS=3833
36.308922	16.11017
77.038612	185.977402
95.049583	37.199181
107.049965	103.574409
115.054321	62.753384
128.061478	176.611496
135.079971	53.942413
136.083954	52.944965
141.069275	236.366486
144.603653	24.481274
151.053787	553.52301
152.061859	9468.337891
152.069519	52.557907
152.076691	74.207359
152.087067	32.59478
152.141891	14.688441
152.872192	12.923314
153.056717	11.502623
153.077164	22.353916
159.555984	18.319111
165.070053	7264.422852
165.080292	186.962189
165.086136	49.682262
166.070419	128.544403
166.089798	61.912285
166.102936	32.027287
166.112137	23.977848
166.408875	12.353809
166.678879	18.226618
166.931702	11.638483
166.940125	10.425201
167.012634	15.861794
167.018402	36.740158
167.049713	33.973999
167.065613	13.010139
167.075958	91.627266
167.085663	46960.101562
167.101059	304.50528
167.113068	19.060364
167.461349	10.689535
167.469986	16.38419
167.55394	11.332119
167.781311	17.21385
167.789932	16.936501
167.803253	17.494965
167.838272	11.743734
167.923523	10.074821
167.937195	21.968126
167.961563	23.949125
168.036057	12.2284
168.054153	26.749292
168.074478	22.514612
168.164703	12.849881
168.214478	17.005133
168.235931	14.993681
168.304962	18.076006
168.325912	14.416606
168.399811	10.206341
168.442062	14.053158
168.572678	12.883796
169.064804	82.417641
169.122849	15.857995
179.060776	26.642551
208.132172	88.525307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215319
PEPMASS=462.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bitolterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1
INCHI=InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
INCHIAUX=FZGVEKPRDOIXJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215319
SCANS=3836
39.023708	113.161423
41.040016	162.539078
57.069984	2957.78833
57.079666	44.632385
65.038582	549.623718
91.033234	61.128769
91.053955	19958.78125
91.064705	169.272873
91.074852	45.600517
91.597366	30.240314
92.068321	80.648895
92.36293	18.184237
93.069748	37.320721
109.064644	1451.816162
118.939407	23.527117
119.022194	74.837242
119.04921	135393.703125
119.061966	5064.705566
119.366165	357.777649
119.372955	259.921783
119.594627	22.87607
119.6026	13.708893
119.612785	15.045178
119.662621	22.715927
119.684143	17.818398
119.745682	18.361475
119.827202	19.640146
119.834358	21.365887
119.841362	12.490747
119.908073	27.806139
119.927513	27.803572
119.96312	49.91127
119.979103	30.721968
120.000519	29.077482
120.03495	43.960342
120.066956	128.284088
120.184059	31.480986
120.246475	23.704142
120.287003	27.010778
120.356728	27.058916
120.377403	13.427938
120.535469	21.738813
120.551765	17.864164
135.043747	70.277771
136.075562	438.406219
270.111877	1472.601196
388.151489	170.441437
388.157104	111.89753
389.162964	44.009563
445.220551	92.179817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215322
PEPMASS=452.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162810 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1
INCHI=InChI=1S/C23H25N5O3S/c1-5-32(29,30)17-10-12-21(31-4)20(14-17)24-22-7-6-8-23(25-22)28(3)16-9-11-18-15(2)26-27-19(18)13-16/h6-14H,5H2,1-4H3,(H,24,25)(H,26,27)
INCHIAUX=QIDOWFBCEBFREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215322
SCANS=3839
56.049324	96.0
58.052906	89.0
93.051559	110.0
94.064835	95.0
95.037659	107.0
101.039665	123.0
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129.058334	82.0
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143.057495	104.0
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187.098816	128.0
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221.078445	148.0
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226.120178	113.0
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237.114334	232.0
238.109711	198.0
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250.120712	77.0
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252.134689	527.0
252.151703	96.0
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306.097961	99.0
314.140839	89.0
316.142731	63.0
318.153778	65.0
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326.13974	75.0
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328.1586	393.0
330.154144	112.0
330.165558	63.0
330.174133	76.0
334.750366	108.0
340.160004	28.0
342.135498	242.0
344.151367	383.0
345.113892	83.0
347.09787	97.0
355.14093	81.0
356.14859	200.0
357.162384	52.0
358.124756	80.0
358.166016	979.84967
359.174072	2045.243774
360.144196	243.0
361.096222	139.0
363.108551	87.0
364.243713	74.0
371.16452	42.0
373.095673	174.0
373.144012	143.928574
374.831787	35.0
375.112671	366.142853
375.930298	43.0
376.106934	78.0
377.228668	48.0
378.140503	105.568962
378.156586	30.0
382.376984	81.0
388.122711	372.0
388.147888	60.0
394.136627	101.0
405.125427	257.0
406.134125	401.784637
420.125946	37.0
421.156738	93.0
422.117798	78.0
423.458008	71.0
436.14389	786.0
437.148468	1006.955933
451.091797	81.0
451.74585	42.0
452.059692	44.0
452.157104	116.0
452.17392	11333.686523
452.197327	147.240326
452.323547	70.0
453.720856	48.0
454.393555	56.0
454.617889	42.0
454.812134	36.0
457.999725	51.0
721.830139	103.0
782.984436	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215323
PEPMASS=462.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edicotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC=C(c2c(NC(=O)c3ncc(C#N)[nH]3)ccc(C3CC(C)(C)OC(C)(C)C3)n2)CC1
INCHI=InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215323
SCANS=3840
59.048992	244.97467
67.054283	117.462875
95.08638	640.822693
95.092178	72.079727
109.100677	45.264851
134.050415	42.15274
160.063263	40.433971
196.111221	55.02663
199.087296	88.694572
210.073425	75.359673
239.119415	132.324783
255.147949	210.979965
269.165894	46.696072
269.203125	94.747391
281.164734	25.400518
295.117279	18.977343
295.180573	9029.644531
295.203033	71.86274
296.330505	18.992283
297.370697	30.61833
314.193726	23.978308
325.261047	69.478928
348.179718	160.365265
350.162354	30.65723
351.24295	5888.462891
351.299805	25.649126
369.251495	476.989807
374.193787	32.008816
388.213531	4886.39502
388.239502	126.959473
444.276825	4107.708496
444.300262	83.169449
462.285767	882.698486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215324
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10555271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1
INCHI=InChI=1S/C17H21N3O2/c1-3-22-14-6-7-15(13-5-4-8-19-11-13)16(10-14)20-17(21)9-12(2)18/h4-8,10-12H,3,9,18H2,1-2H3,(H,20,21)
INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215324
SCANS=3841
38.099277	86.0
42.033028	132.0
43.796478	50.0
44.049358	1478.755737
44.07653	11.0
62.72403	11.0
104.048935	85.0
107.068008	79.0
115.054611	87.0
118.064331	57.0
120.083221	77.0
135.24025	11.0
146.059433	288.0
148.035309	103.0
157.074188	212.0
158.059921	84.0
158.089554	85.0
169.049469	21.0
169.076004	181.0
170.059753	115.0
180.663651	11.0
185.06636	59.0
187.087997	809.836304
187.097412	106.0
193.132645	11.0
195.058182	111.0
200.095947	92.0
203.088562	110.0
211.089188	114.0
213.066574	159.0
215.118607	3009.0
216.097656	82.0
216.132278	81.0
227.080551	111.0
229.098175	464.0
239.118408	266.0
240.099243	60.0
241.366409	35.0
242.565964	25.0
257.127625	938.0
260.728455	27.0
288.191498	11.0
309.308319	21.0
404.532379	11.0
447.357971	11.0
609.379639	11.0
614.554871	11.0
668.517639	11.0
671.265625	11.0
883.688721	11.0
976.625122	11.0
997.050964	11.0
1017.808472	11.0
1018.57019	11.0
1238.072876	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215325
PEPMASS=281.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215325
SCANS=3842
42.033028	260.990204
44.049416	470.11087
55.054306	397.893066
56.049519	59.66745
57.056946	343.072784
67.05407	1340.684082
69.070412	278.263428
70.06469	797.779602
72.080505	8059.586426
72.087578	91.557381
72.092422	93.711098
77.038231	603.772949
79.053947	4286.055176
79.064095	56.024609
80.060928	185.481766
81.069717	1469.312256
81.077454	62.538586
91.053802	713.53064
91.059608	87.986855
93.069946	5150.869629
102.090996	247.6577
105.068741	154.04866
107.085312	3133.933838
130.086639	335.460052
133.099777	151.2388
135.099319	86.519302
135.116714	16332.849609
135.128662	169.38089
136.896881	11.401438
145.096695	352.402008
236.165405	655.997559
281.22229	6494.369629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215326
PEPMASS=349.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=851723-84-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O
INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215326
SCANS=3843
89.037682	124.107437
109.044899	147.82428
115.054146	4686.776367
116.049362	1259.103638
124.055206	164.704315
128.048859	291.027802
128.988861	20.465935
130.065079	1071.303955
133.044876	166.272095
134.039291	87.940498
135.047043	213.602295
135.059479	290.673004
140.049759	600.636597
141.95166	33.200138
142.065216	6407.18457
142.077423	139.914612
143.05722	58.169907
143.062729	59.227272
144.094162	63.690453
145.085327	85.084389
146.040039	257.275146
146.059418	82.948135
148.055649	8431.316406
148.064774	142.642014
148.072281	70.693848
148.634979	14.355488
150.070847	893.123474
156.081085	1857.875
160.055222	204.237808
160.073288	137.37117
161.063553	1504.308716
162.037079	51.703285
162.071381	23441.564453
162.088852	115.936348
162.545975	38.735596
163.161926	20.223951
163.209671	45.154259
167.071396	81.426247
170.096619	93.590843
174.071609	289.976868
176.087219	247.644638
178.066315	5905.918945
206.060959	4430.641113
220.077545	276.416931
263.099121	64.597786
275.095917	55.464962
276.103485	332.846802
285.136078	32.029724
288.106171	45.005222
289.099609	39.442333
289.111206	41.128578
290.12085	191.311676
303.129059	799.598816
305.144836	3439.590332
305.164795	20.7003
306.155762	95.271004
334.119324	45.227966
349.134888	5229.57959
349.151062	94.551056
350.160339	43.460644
353.605896	14.355488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215327
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amolanone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21
INCHI=InChI=1S/C20H23NO2/c1-3-21(4-2)15-14-20(16-10-6-5-7-11-16)17-12-8-9-13-18(17)23-19(20)22/h5-13H,3-4,14-15H2,1-2H3
INCHIAUX=HPITVGRITATAFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215327
SCANS=3844
33.995945	52.632652
44.049419	46.286221
58.064873	11461.808594
58.072754	162.271973
71.560165	31.855145
72.080231	298.087311
73.088341	428.641815
77.039246	55.309872
86.096046	1285.373047
91.053604	912.079773
100.1119	369.907806
103.054016	223.626282
105.034149	530.723633
107.046875	96.678452
115.054443	1199.727417
121.028412	202.677597
131.049377	148.787262
133.028519	542.962952
152.060684	574.802307
153.070084	1170.764038
165.069687	142.676483
178.077423	813.348022
181.065018	397.544189
181.101822	112.888954
183.081451	99.738739
192.091812	64.201759
209.059357	3368.092285
209.094879	223.108063
219.081619	74.413261
237.091339	420.746979
310.180542	3749.847412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215328
PEPMASS=415.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215328
SCANS=3845
43.017887	266.853271
44.048916	278.50177
56.049152	157.01059
58.06501	946.776733
65.038452	72.199486
70.065094	327.145142
71.073563	92.787148
72.060364	26.77906
72.080536	4604.303711
72.086418	29.286587
77.038986	139.237701
91.054649	84.468079
94.040634	56.427559
105.069504	161.192902
109.010551	9539.12207
109.018951	32.088226
109.027489	20.292843
109.064056	656.831116
109.917351	45.856514
110.007141	74.97805
110.338623	34.839828
111.006805	97.820297
117.057549	326.125275
118.064758	572.519897
119.073349	33.013111
121.064407	1318.134644
124.020439	107.14637
135.078873	51.830246
136.022903	262.43222
136.084702	66.34581
137.059631	3071.951172
147.082413	100.010338
148.020309	194.839249
149.06134	197.774368
150.037003	22990.173828
150.046585	122.864143
150.052841	112.990051
151.03331	27.928583
152.032486	215.657654
153.05806	28.870443
162.035782	110.730675
163.046173	79.55909
174.03598	178.544037
177.054077	153.674118
178.032104	48858.785156
178.048019	340.196991
178.054733	52.06757
178.420273	24.252117
178.816483	10.306699
178.827499	13.97265
178.865311	19.491413
178.944489	31.179426
179.015762	25.65674
179.688202	19.082222
180.028076	386.379456
191.040054	1133.203979
207.097366	101.513496
223.088959	568.112244
223.094604	36.558231
234.058823	162.834198
310.08609	57.252514
310.089752	1742.490845
311.094421	35.208572
311.100372	168.112366
312.104004	624.076172
328.100586	538.071106
328.111633	81.420288
370.111084	536.979309
415.168823	296.277252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215329
PEPMASS=586.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(N)c2cc(-n3nc(C(F)(F)F)cc3C(=O)Nc3c(F)cc(-c4ccccc4S(N)(=O)=O)cc3)ccc2n1
INCHI=InChI=1S/C26H19F4N7O3S/c1-13-33-19-9-7-15(11-17(19)24(31)34-13)37-21(12-23(36-37)26(28,29)30)25(38)35-20-8-6-14(10-18(20)27)16-4-2-3-5-22(16)41(32,39)40/h2-12H,1H3,(H,35,38)(H2,31,33,34)(H2,32,39,40)
INCHIAUX=XPHVEPITOPVRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215329
SCANS=3846
37.634392	11.0
42.034046	115.0
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100.175018	11.0
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134.068375	66.0
139.053055	190.0
139.071579	68.0
141.067932	84.0
158.071884	624.0
163.832031	12.0
167.049225	207.0
168.121597	11.0
175.033707	11.0
176.082535	138.0
184.073502	150.0
185.062073	55.0
185.688629	43.0
189.859512	88.0
198.088165	95.0
200.18927	11.0
202.087067	105.0
224.094116	191.0
236.762207	11.0
255.716202	11.0
257.018829	64.0
271.116119	93.0
278.054443	254.0
282.081146	84.0
292.078583	63.0
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301.327942	11.0
303.047974	82.0
305.091064	102.0
313.284821	58.0
314.077606	82.0
320.075592	209.0
338.087097	57.0
343.084106	45.0
352.067383	23.0
367.167053	73.0
368.610046	11.0
370.134399	81.0
371.222992	77.0
382.430206	81.0
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400.093689	76.0
411.059601	90.0
427.11911	80.0
450.986206	67.0
485.129669	106.0
485.178101	113.0
487.124268	126.0
505.142822	425.0
506.743866	15.0
507.143463	78.0
527.078918	79.0
533.082031	47.0
549.101318	48.0
569.092407	103.0
569.098755	40.890526
569.104675	93.109474
569.15509	60.0
570.561035	30.0
575.086914	40.0
580.137451	25.0
580.375793	11.0
584.552917	35.0
584.837769	81.0
585.704041	78.0
585.928345	15.0
586.065247	89.0
586.093262	116.664772
586.111023	1426.966553
586.128662	14145.048828
586.205933	33.0
586.30481	26.0
586.742188	22.0
587.17981	54.0
587.202637	74.0
587.244507	27.0
587.286377	27.0
587.514771	40.0
587.583313	34.0
587.903137	23.0
588.371643	28.0
588.965515	60.0
589.17572	39.0
589.328247	20.0
589.675293	11.0
589.740112	53.0
589.835449	14.0
590.667297	16.0
591.664001	24.0
591.736572	13.0
605.497131	60.0
611.164429	11.0
701.565735	11.0
787.250977	11.0
796.638733	11.0
902.36853	11.0
974.486328	13.0
1022.729858	94.0
1035.623413	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215330
PEPMASS=305.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVN-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCc1ccccc1)c1c2CN(C)CC1
INCHI=InChI=1S/C21H24N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3
INCHIAUX=IBUHDDLETPJVGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215330
SCANS=3847
44.049263	2437.255859
44.054592	207.818527
51.022564	87.165939
77.038147	3216.927002
77.047424	69.165794
79.054192	4485.331543
79.06263	40.4132
91.054932	264.786621
103.054207	3939.32373
105.044182	47.87495
105.050453	73.361153
105.069679	29352.742188
105.081459	282.389099
105.197174	10.99369
105.627884	46.927101
105.75972	12.004707
105.90432	11.915792
106.042336	35.513649
115.054626	282.610168
117.07	86.921272
128.061417	73.785103
143.072754	385.420959
154.065475	48.028137
156.077774	105.456284
156.084473	230.110489
158.096939	1664.059937
170.097382	328.03418
171.104309	660.453552
171.111557	66.198746
184.110504	127.708771
247.136642	85.402916
248.143158	81.315056
262.159149	17194.759766
262.175995	67.243683
263.181885	123.472984
263.272095	16.590366
264.570038	15.010714
276.174927	481.105133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215331
PEPMASS=376.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C25H29NO2/c1-21(20-28-24-16-10-5-11-17-24)26(2)18-19-27-25(22-12-6-3-7-13-22)23-14-8-4-9-15-23/h3-17,21,25H,18-20H2,1-2H3
INCHIAUX=NHXOILLCRMVISV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215331
SCANS=3848
23.931557	11.0
44.421303	11.0
71.989105	11.0
81.375587	11.0
87.153236	11.0
107.438858	11.0
114.15004	11.0
123.948433	109.0
126.097923	124.0
128.062775	207.0
135.083221	116.0
140.670868	11.0
141.071655	56.0
145.889511	24.0
148.580429	11.0
151.054535	86.0
152.061478	3293.0
152.07547	28.0
154.410507	11.0
155.462265	11.0
159.209229	11.0
165.070587	1660.136963
166.060944	230.0
166.08287	105.576767
166.482193	36.0
166.974991	107.0
167.041977	34.0
167.085587	14626.297852
167.210495	20.0
167.995361	13.0
168.105301	26.0
168.700439	13.0
168.924911	36.0
172.582123	20.0
175.150085	104.0
194.083282	109.0
208.130875	127.0
226.42778	11.0
227.260452	11.0
232.13295	85.0
272.49884	11.0
283.750732	11.0
309.319366	11.0
321.637848	11.0
683.627319	12.0
699.304504	11.0
761.015015	11.0
924.29718	11.0
1020.756836	11.0
1122.992188	20.0
1233.788208	11.0
1250.793701	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215332
PEPMASS=462.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bitolterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2c(OC(=O)c3ccc(C)cc3)cc(C(O)CNC(C)(C)C)cc2)cc1
INCHI=InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
INCHIAUX=FZGVEKPRDOIXJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215332
SCANS=3849
29.057678	11.0
48.823463	92.0
50.794224	11.0
57.070297	224.0
65.038742	115.0
67.585068	91.0
76.409897	11.0
91.053963	1154.0
91.061104	95.0
91.259048	30.0
91.584923	23.0
94.47979	11.0
109.074631	73.0
110.067627	100.0
118.972252	11.0
118.99453	32.0
119.049324	8068.267578
119.060883	262.246826
119.699722	15.0
119.81488	26.0
120.057404	106.0
120.413902	25.0
136.076248	78.0
155.897308	11.0
243.38121	11.0
270.113647	135.0
326.171753	82.0
355.035309	11.0
357.086151	11.0
395.473328	11.0
646.129761	11.0
702.414612	11.0
1093.62854	11.0
1144.228638	11.0
1175.37915	11.0
1252.816406	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215333
PEPMASS=452.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162810 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1cc(Nc2nc(N(C)c3cc4n[nH]c(C)c4cc3)ccc2)c(OC)cc1
INCHI=InChI=1S/C23H25N5O3S/c1-5-32(29,30)17-10-12-21(31-4)20(14-17)24-22-7-6-8-23(25-22)28(3)16-9-11-18-15(2)26-27-19(18)13-16/h6-14H,5H2,1-4H3,(H,24,25)(H,26,27)
INCHIAUX=QIDOWFBCEBFREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215333
SCANS=3850
43.017292	116.0
55.052967	71.0
57.032917	72.0
64.016808	109.0
69.044159	99.0
71.048714	114.0
77.038605	94.0
81.030258	101.0
81.070808	238.0
82.943436	169.0
83.06031	56.0
85.025665	105.0
93.059303	119.0
93.069908	83.0
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95.084671	181.0
97.065033	105.0
105.051033	83.0
107.049591	179.0
107.085884	100.0
108.043678	99.0
109.100876	196.0
111.078362	65.0
115.054611	92.0
117.056206	130.0
120.943581	142.0
121.102547	119.0
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123.043358	225.0
132.066406	104.0
132.984894	106.0
133.09903	98.0
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144.064621	98.0
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149.026825	72.0
153.053192	82.0
153.090118	168.0
160.086365	103.0
161.133347	110.0
165.052536	121.0
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172.079041	55.0
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199.081924	50.0
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219.137421	84.0
226.097046	90.0
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240.128448	74.0
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290.221405	101.0
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301.115295	129.0
306.211365	110.0
315.219849	64.0
321.167633	110.0
329.15976	91.0
331.154572	100.0
335.176636	82.0
344.154877	343.0
345.103088	64.0
349.197021	112.0
353.214691	69.0
356.142975	87.0
358.166626	422.0
359.174713	731.855835
360.164551	66.0
362.101593	79.0
363.175323	85.0
370.200867	129.0
375.118652	154.0
379.248718	58.0
383.982849	109.0
386.19577	102.0
388.124146	76.0
394.259277	62.0
406.137177	212.0
418.139893	82.0
424.17041	77.0
436.141113	207.0
437.217743	90.0
446.318817	84.0
450.15274	66.0
451.262543	199.0
452.175293	4376.338379
455.051147	44.0
457.318817	53.0
469.313171	91.0
473.254669	104.0
477.24353	83.0
483.2565	73.0
716.327515	73.0
1163.600464	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215334
PEPMASS=528.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumefantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1
INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215334
SCANS=3851
39.022667	221.0
41.03746	201.0
44.049423	125.0
54.314297	11.0
57.070015	537.0
71.845253	11.0
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86.093452	157.0
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142.159439	105.0
151.151062	75.0
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200.233719	11.0
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276.096283	68.0
308.45816	11.0
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346.030945	828.801941
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348.044525	62.0
349.678497	35.0
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363.055603	66.0
365.084442	11.0
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376.046997	107.0
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385.010651	229.4104
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389.824738	83.0
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399.019989	97.0
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412.028198	67.0
412.040955	58.0
419.118042	159.916672
453.082825	159.656372
454.089691	775.088379
454.116882	101.0
455.78183	27.0
456.085815	394.200012
456.117188	76.0
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510.15155	3576.098633
510.176819	158.0
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510.651093	45.0
510.825012	80.0
511.563629	122.0
512.004211	36.0
512.150513	2075.0
513.786255	51.0
514.181519	35.0
528.161194	214.0
530.188049	88.0
530.339966	67.0
542.247925	11.0
585.715454	11.0
606.467529	11.0
635.981567	11.0
850.337524	11.0
858.449524	83.0
1195.886108	11.0
1206.773315	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215335
PEPMASS=354.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193746-75-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
INCHI=InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
INCHIAUX=PDTYLGXVBIWRIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215335
SCANS=3852
42.034016	1727.124512
55.054024	6574.088867
56.049236	4035.570801
57.069695	103.375557
67.054184	843.987732
69.055908	100.943382
80.048965	482.333557
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109.040123	554.105469
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150.065674	889.469055
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187.066208	2430.48999
197.048798	112.056618
199.065872	755.386963
254.110855	129.920975
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297.111084	246.68837
311.128967	168.30101
354.172058	1732.493774
747.763123	11.624439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215336
PEPMASS=401.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=35423-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1
INCHI=InChI=1S/C18H28N2O6S/c1-5-20(6-2)9-7-8-19-18(21)16-11-13-10-14(24-3)15(25-4)12-17(13)27(22,23)26-16/h10,12,16H,5-9,11H2,1-4H3,(H,19,21)
INCHIAUX=GKMUNXZFFRKDML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215336
SCANS=3853
41.038017	59.967113
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59.049065	176.621078
74.098366	193.64917
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133.061905	56.072136
136.052124	455.34198
148.049561	52.63615
151.075134	2380.161133
163.03894	92.357124
163.075974	208.449661
167.070343	154.279373
169.035095	57.531845
176.049072	72.381271
178.06308	365.179932
188.070724	80.527573
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190.06395	148.265015
191.069443	356.923798
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215.03688	1906.246338
225.018936	88.070702
227.03624	182.360962
243.032349	3310.641113
243.051254	76.449272
245.029251	62.991692
247.122269	54.814484
248.127808	236.878799
271.028839	139.944809
283.063263	29.747086
300.087433	44.904102
328.084778	6400.203125
328.104736	32.678566
330.030914	20.131063
401.174225	1686.438965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215337
PEPMASS=310.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safironil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1
INCHI=InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)
INCHIAUX=HLSXICGBWKECLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215337
SCANS=3854
41.03862	277.880859
45.033489	873.77179
50.01479	128.772491
51.022057	531.309631
56.049152	166.64502
59.050133	154.986282
66.009926	657.557983
71.048912	264.657532
73.063774	393.642059
76.019432	287.841919
77.038597	76.911255
78.033531	3995.452148
80.049629	450.732544
81.033394	1601.291626
84.043816	448.512146
90.033409	1329.841431
91.054344	1860.560913
92.049728	1305.437866
94.064735	244.205444
96.044395	113.088745
103.029068	1019.921204
104.013184	443.41922
104.047417	241.837967
105.045479	544.520508
106.028557	6856.345215
106.065201	187.163773
108.044006	4522.867188
116.049034	433.145874
117.05661	1423.658569
119.07296	152.522919
120.044197	2134.70166
122.060066	1268.302246
131.023926	5172.850098
132.042633	168.485413
133.039871	865.505554
133.052063	583.247742
134.060074	634.570496
135.054825	541.912964
136.039017	3585.250488
143.059845	287.041687
147.054657	154.750427
148.076172	419.904633
149.032806	197.665848
149.047577	173.008331
150.091171	6214.121094
160.050751	624.661682
160.064514	48.974991
161.071136	1222.447144
163.086578	1843.947998
164.070114	575.217957
176.070007	659.960144
188.081818	752.631104
189.065384	525.88208
191.080826	183.636673
193.097275	4126.074219
194.110199	66.173325
218.085403	165.533157
218.092438	1918.424438
220.108353	1363.649414
221.092346	2954.547119
234.124634	1005.418091
239.101059	920.142944
246.123215	656.862976
246.130737	100.295418
250.118881	5590.717773
278.149933	3316.621338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215338
PEPMASS=306.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215338
SCANS=3855
67.041267	177.233536
81.044495	1967.577759
82.065163	357.988007
104.048744	681.71991
109.075829	2682.820068
120.043739	684.419067
198.091019	2306.986572
306.158783	281.990997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215339
PEPMASS=409.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288989 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(COC)Oc2c(cc(C#N)cc2)C(Nc2nn(C)c(=O)cc2)C1O
INCHI=InChI=1S/C19H22N4O5/c1-23-16(24)7-6-15(22-23)21-17-13-8-12(9-20)4-5-14(13)28-19(10-26-2,11-27-3)18(17)25/h4-8,17-18,25H,10-11H2,1-3H3,(H,21,22)
INCHIAUX=FMCCXEOPBHXPAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215339
SCANS=3856
43.017292	145.0
55.055298	133.0
55.426514	11.0
60.778965	11.0
62.500328	11.0
71.054008	77.0
89.396172	11.0
95.083771	130.0
109.064789	135.0
113.096992	90.0
135.08139	112.0
137.135437	94.0
138.346481	25.0
180.030884	11.0
199.194962	11.0
211.26265	11.0
220.93132	11.0
234.698059	11.0
240.993225	55.0
271.077332	115.0
313.610168	11.0
425.546295	11.0
464.947784	11.0
465.19165	20.0
478.125732	11.0
507.451233	11.0
521.931641	11.0
554.058838	11.0
600.063965	11.0
712.725403	11.0
737.43988	11.0
762.870544	11.0
832.805298	11.0
837.034912	11.0
875.825256	11.0
944.499329	11.0
974.780518	11.0
1083.53418	11.0
1182.583862	11.0
1210.027344	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215340
PEPMASS=400.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adrogolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1
INCHI=InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3
INCHIAUX=KTEBZVJGMARTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215340
SCANS=3857
41.0382	50.155357
43.017941	554.974182
43.053925	105.654907
55.018013	173.281906
56.049263	2547.561523
58.993042	41.379711
79.05397	126.306358
85.011147	109.657845
87.02597	307.874817
91.055687	76.680229
97.010864	718.258179
99.02652	237.74588
103.054817	314.211548
105.073479	55.375286
110.018555	225.417831
111.025795	641.113525
115.052803	199.420929
119.049942	63.248608
123.024086	63.248608
123.043961	3638.307129
124.03418	124.860405
125.028229	104.164856
128.062149	37.83112
130.065033	217.774841
131.048706	916.14325
135.025513	46.225933
136.051331	99.467026
136.075134	59.181599
137.042786	52.712093
139.044235	81.428085
139.056992	1867.267334
141.072235	249.846954
143.048447	67.855423
144.079712	96.406143
147.043762	221.221634
148.075714	55.859203
148.087524	40.832081
149.060242	1498.979248
150.037552	181.115448
151.056885	210.166367
153.072784	966.981323
154.066788	145.468704
158.05986	283.578491
159.044586	286.2258
160.11261	39.601646
161.054184	37.223824
161.05983	105.322662
162.053909	297.617706
162.065201	107.342674
163.046356	52.102043
164.070908	861.067139
165.05632	163.429291
165.077881	97.865173
168.084702	578.417542
173.04155	92.004906
173.060333	259.892426
176.070892	2898.012939
176.084122	75.429192
178.068405	263.738251
181.067734	86.053215
184.033783	52.243279
191.075714	168.762894
191.082474	47.177883
191.088974	37.203506
193.093582	110.183762
193.099609	133.604752
197.059357	505.403412
204.066101	96.93615
205.100296	42.134193
206.082077	490.540283
209.043274	56.494568
210.050385	895.300842
211.076218	464.005463
213.097992	68.008888
217.026779	52.667042
218.080078	670.086548
219.08725	40.813244
219.119034	120.196594
220.091904	74.27964
220.098236	71.772491
221.042374	122.341797
223.074341	182.197617
224.063553	52.778374
226.045242	237.10556
227.088943	175.37265
229.107025	58.82555
231.045837	102.387352
231.050217	47.202892
236.116608	43.803513
238.044403	182.820007
238.051773	125.610329
239.052795	512.78949
239.106918	626.902161
242.097687	71.680748
242.106888	47.613678
243.048645	108.841927
243.081573	50.63744
245.062607	197.558121
247.111938	696.088806
247.126709	43.698662
248.094025	76.218758
251.090042	199.030487
253.104904	2780.701172
253.117065	138.077652
253.128342	37.636585
254.100174	88.683212
255.084396	1431.255737
256.053589	507.132965
257.061981	552.318909
259.058319	38.076031
259.076294	330.183228
263.088989	174.149948
265.121796	785.198914
266.129883	73.179344
269.09552	35.689098
270.066681	45.293049
270.092072	109.16333
270.130371	247.586441
271.078186	295.77887
273.059448	50.34914
273.094635	1447.033936
275.112305	69.584084
280.08844	38.468079
280.114014	38.2033
281.099854	3160.883545
281.112946	226.608612
283.155762	42.341797
287.110046	349.894348
295.119171	39.429516
297.09317	444.530121
298.109802	88.763672
298.125946	492.863068
299.093384	192.86232
299.109985	8416.275391
301.107391	146.174759
315.100128	46.53883
315.108734	317.375702
316.136078	1823.180176
316.163055	47.43845
322.129547	66.25914
323.111023	90.82206
329.126038	76.462402
339.105164	116.320633
340.136536	191.334747
341.121643	1683.691406
356.133545	38.096161
357.133636	51.326397
358.146606	2089.761963
400.157318	604.496399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215341
PEPMASS=295.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimetacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
INCHI=InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3
INCHIAUX=RYQOGSFEJBUZBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215341
SCANS=3858
32.455532	44.858707
42.033272	380.195953
44.050026	91.441238
56.0494	106.700119
58.018818	33.776211
58.053608	18.086519
58.064907	21065.371094
58.073063	63.128685
58.075802	70.037148
58.47403	14.982205
58.736523	13.199508
59.061668	64.058701
71.072563	321.417725
86.096344	12514.892578
86.10305	235.389496
87.093681	55.678471
91.055397	99.174072
105.070107	59.395496
106.066895	44.454296
117.070068	53.763653
119.084633	52.478367
129.067825	59.605007
144.078537	52.555218
171.100769	55.345047
179.072433	27.060423
180.083481	125.34388
192.080093	188.305969
194.09581	245.199509
206.094177	116.011612
207.103561	1029.281128
207.116516	52.212894
207.145172	15.210383
208.111786	129.000351
220.111694	70.005173
222.127487	2840.860107
234.127716	789.295898
250.149307	84.719872
250.158768	1350.793945
250.167191	17.627403
295.217865	74.630539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215342
PEPMASS=479.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)nc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1
INCHI=InChI=1S/C24H26N6O5/c1-15(14-33-3)34-19-7-17(23(31)29-18-10-25-16(2)26-11-18)8-20(9-19)35-22-13-27-21(12-28-22)24(32)30-5-4-6-30/h7-13,15H,4-6,14H2,1-3H3,(H,29,31)
INCHIAUX=MCZFNLTYIHTJSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215342
SCANS=3859
37.007126	21.828686
39.022869	416.329132
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41.042473	173.90535
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103.054062	30.293978
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111.054787	330.448578
120.055687	50.846657
123.019234	134.513153
130.049042	39.319805
131.060303	133.651367
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136.050705	490.081329
148.039474	87.13636
152.04541	38.518742
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160.039642	69.375206
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267.08786	85.724709
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287.102478	2171.63208
295.077362	35.179249
298.082306	6557.906738
299.107819	37.825741
309.052338	82.172493
309.063416	242.257919
313.081177	51.557678
315.093506	16.276997
316.093262	65.923782
322.093658	1931.16748
327.069366	58.597645
333.057922	53.887058
338.088196	25.770376
338.114258	293.97168
349.100159	68.823166
350.088135	2074.071533
350.312225	12.086482
351.101044	62.626575
362.123627	161.236832
366.118744	601.128418
366.134521	74.363785
366.154694	139.901138
368.095093	74.487534
370.140106	4952.410645
370.167175	43.795765
379.114594	160.920822
389.129669	37.347168
390.120056	241.983887
394.150208	2294.543945
406.154144	55.812847
407.146545	3443.118408
421.163239	148.109589
422.147034	1430.321777
423.156372	17.056063
438.172882	56.600105
438.177856	104.355713
451.173004	24.47764
479.203674	1929.971802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215343
PEPMASS=517.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1
INCHI=InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)
INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215343
SCANS=3860
43.018108	47.203838
46.065067	23.607864
77.039368	23.741972
82.075302	25.731241
95.048096	28.474878
169.085663	43.896427
179.117462	54.399361
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202.070694	55.512989
232.081635	85.241669
293.181549	10.448277
330.132141	21.365793
386.184845	44.02018
430.172699	160.536743
517.226013	95.547951
517.242371	2015.120483
518.220215	69.468491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215344
PEPMASS=495.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1
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INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215344
SCANS=3861
68.049103	1935.290405
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154.08522	91.799507
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236.139557	795.833191
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269.158112	29.356491
270.149597	529.818665
324.132904	76.556732
352.201294	5081.183594
380.19577	505.358459
408.192841	524.093445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215345
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OCQPZTCGZAFWSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215345
SCANS=3862
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126.99369	57.206631
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139.005722	445.415771
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149.01532	101.454285
167.024979	665.036865
210.043961	86.194168
310.132416	338.887177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215346
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD 138387 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZJFXWSPUWDWLPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215346
SCANS=3863
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317.130219	6430.550293
319.125214	228.059128
332.153809	5515.272461
333.178223	94.74324
478.606659	88.0
479.194397	79.0
622.864319	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215347
PEPMASS=462.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edicotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215347
SCANS=3864
55.054062	173.007492
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444.275726	7625.919434
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462.287292	1258.060913
463.327911	61.805748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215348
PEPMASS=300.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215348
SCANS=3865
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283.141296	107.474838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215349
PEPMASS=281.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215349
SCANS=3866
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281.222351	7867.121582
281.241943	67.433182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215350
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HPITVGRITATAFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215350
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237.090622	393.080353
310.180511	4574.366699
310.191559	42.186707
310.198486	93.43573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215351
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
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INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215351
SCANS=3868
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328.099365	448.424988
370.113617	436.300812
370.119385	14.678741
415.168823	461.425171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215352
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=XPHVEPITOPVRPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215352
SCANS=3869
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925.291931	11.0
1233.748169	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215353
PEPMASS=305.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215353
SCANS=3870
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276.174561	455.286255
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303.186035	31.431814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215354
PEPMASS=295.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYQOGSFEJBUZBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215354
SCANS=3871
29.282639	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215355
PEPMASS=376.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHXOILLCRMVISV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215355
SCANS=3872
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215356
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FZGVEKPRDOIXJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215356
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215357
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215357
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215358
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016215358
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215359
SCANS=3876
40.902065	11.0
43.024212	152.0
44.016796	11.0
57.072392	184.0
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138.132538	64.0
148.825851	11.0
211.153214	12.0
235.343613	11.0
245.690201	11.0
265.10144	84.0
271.287262	11.0
295.91922	124.0
309.129211	74.0
310.035614	63.0
329.735931	75.0
346.017181	50.0
346.031189	351.753174
346.040405	63.246841
348.034271	130.0
348.044739	56.0
350.042999	80.0
368.999207	83.0
373.933289	54.0
383.01709	54.0
387.567413	11.0
394.773956	11.0
396.013824	76.0
409.373566	11.0
412.047241	49.0
414.035828	105.0
427.060577	80.0
450.766022	11.0
453.069824	74.0
453.083191	84.0
453.116638	11.0
454.088379	305.0
456.089905	342.205872
468.10202	318.0
470.102814	232.0
470.119904	47.0
471.305756	86.0
475.197418	70.0
484.700897	169.0
509.86731	48.0
510.151001	1388.658203
512.148376	1942.690796
513.359436	49.0
523.27124	60.0
528.165222	50.0
624.061096	11.0
628.573425	11.0
641.992981	77.0
1015.386597	11.0
1067.5896	11.0
1076.207764	11.0
1094.483154	11.0
1150.445435	11.0
1154.497681	11.0
1222.937134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215360
PEPMASS=354.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193746-75-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
INCHI=InChI=1S/C19H20FN5O/c1-26-19-22-11-8-16(24-19)18-17(13-2-4-14(20)5-3-13)23-12-25(18)15-6-9-21-10-7-15/h2-5,8,11-12,15,21H,6-7,9-10H2,1H3
INCHIAUX=PDTYLGXVBIWRIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215360
SCANS=3877
42.034386	1630.143921
55.054443	5394.827148
55.063431	28.810347
56.049843	4000.036865
56.65929	24.452316
56.712139	12.904001
57.033489	43.132957
57.071503	87.932915
65.037277	47.941795
67.05455	577.586121
69.021835	45.372902
69.057922	127.350166
70.027763	46.236927
78.033798	89.859833
80.049652	73.194931
81.045158	200.695435
81.049042	58.457157
81.05555	68.496956
82.065506	722.053528
83.05928	99.981346
84.044601	699.099976
84.081047	5896.552246
84.094841	101.245316
84.728279	19.990389
85.040535	43.753559
85.078201	57.787621
95.061172	382.369629
107.047462	74.141151
107.060516	161.577499
108.058441	92.369507
109.03952	906.145691
110.049477	40.49828
111.055504	69.054642
121.043221	63.400169
122.040398	255.240891
122.069878	179.842468
123.055679	73.657494
124.056145	184.154968
132.055023	169.517471
132.081131	46.023106
133.044968	1574.398438
134.042923	42.202007
135.042221	240.005539
136.053345	101.906326
147.064026	97.465652
148.056366	59.483696
150.066254	888.616028
150.073364	18.20364
151.060593	15.997306
152.082321	59.581852
160.055573	1992.490845
161.053085	36.339138
172.056488	133.919037
174.071808	107.505196
178.065735	166.542465
178.096146	65.283875
181.077713	47.931255
187.066284	1814.761353
188.06044	472.290375
190.097137	83.046135
197.049805	79.512779
199.063934	331.666107
202.061707	68.030205
202.077591	276.776917
212.058731	98.936531
213.082916	59.476791
214.078415	46.751434
215.06282	58.269707
228.093094	522.804626
230.071976	485.519073
242.071777	130.183945
244.089417	172.145752
259.100739	22.876589
271.076202	42.629093
271.086334	27.366528
271.098511	32690.515625
271.113403	62.608246
271.117493	133.958496
271.577087	34.88168
271.77124	23.299702
271.950806	24.479685
272.089783	78.021446
272.129272	45.016048
272.362793	17.028399
272.459503	18.483776
273.118713	166.145386
273.702026	19.626957
298.119843	34.599457
337.145721	458.088593
352.160797	148.185043
354.17276	1467.157349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215361
PEPMASS=401.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=35423-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNC(=O)C1Cc2cc(OC)c(OC)cc2S(=O)(=O)O1
INCHI=InChI=1S/C18H28N2O6S/c1-5-20(6-2)9-7-8-19-18(21)16-11-13-10-14(24-3)15(25-4)12-17(13)27(22,23)26-16/h10,12,16H,5-9,11H2,1-4H3,(H,19,21)
INCHIAUX=GKMUNXZFFRKDML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215361
SCANS=3878
22.73872	10.467073
58.065754	206.382919
74.096519	385.363373
84.044785	119.778038
86.096504	591.448792
95.047867	135.029251
107.048843	195.762238
114.129318	90.107307
121.028297	279.897552
136.051025	425.252472
138.068283	150.8134
151.075684	2382.843994
163.074066	192.935806
165.093079	113.86219
167.071045	160.390259
178.062424	474.540283
190.062241	421.704834
191.094467	121.623177
197.025879	477.290192
215.03746	1678.025513
243.031403	3662.903076
248.130341	197.641479
271.032104	155.084152
328.083801	6753.04248
401.155029	114.154861
401.173706	1912.938354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215362
PEPMASS=310.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safironil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1
INCHI=InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)
INCHIAUX=HLSXICGBWKECLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215362
SCANS=3879
29.59111	69.0
34.955074	48.0
38.013866	126.0
39.023544	190.0
41.038788	120.0
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73.06588	209.0
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78.03418	3424.800049
78.881996	41.0
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163.04715	73.0
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190.061371	576.090698
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202.093842	73.0
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218.08606	179.922684
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220.101212	41.0
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234.125488	401.0
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246.125244	421.44574
250.107437	214.737259
250.118561	4857.262695
262.123016	83.0
278.150879	2242.0
278.175354	103.0
278.198944	108.0
364.781525	92.0
425.83136	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215363
PEPMASS=332.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safironil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCNC(=O)c1cc(C(=O)NCCCOC)ncc1
INCHI=InChI=1S/C15H23N3O4/c1-21-9-3-6-17-14(19)12-5-8-16-13(11-12)15(20)18-7-4-10-22-2/h5,8,11H,3-4,6-7,9-10H2,1-2H3,(H,17,19)(H,18,20)
INCHIAUX=HLSXICGBWKECLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215363
SCANS=3880
22.854105	11.0
51.631081	11.0
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182.543182	11.0
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316.867584	11.0
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333.623138	11.0
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737.935242	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215364
PEPMASS=306.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139191-80-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cnc[nH]1)N=C(c1ccccc1)c1ccccc1O
INCHI=InChI=1S/C19H19N3O/c1-14(11-16-12-20-13-21-16)22-19(15-7-3-2-4-8-15)17-9-5-6-10-18(17)23/h2-10,12-14,23H,11H2,1H3,(H,20,21)
INCHIAUX=SBUFZXRNKJQHLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215364
SCANS=3881
55.054115	122.122574
67.042168	303.902222
69.045425	79.294281
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81.044701	1392.637939
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120.044121	833.527344
124.086899	109.0373
198.091339	2056.962891
306.161194	175.823105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215365
PEPMASS=349.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=851723-84-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2nc3ccccc3cc2)c2c(ccc(F)c2)n1CC(=O)O
INCHI=InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
INCHIAUX=FATGTHLOZSXOBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215365
SCANS=3882
89.039024	84.438255
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115.054489	6287.120605
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140.048904	1483.990723
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150.071396	1188.164917
156.080963	1995.057861
160.055939	260.451691
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161.063629	1292.71228
162.071503	28080.289062
162.084885	193.420853
168.083679	81.210449
173.04921	62.582439
174.071304	103.714516
176.086578	520.267883
178.066177	6950.366699
192.085068	69.079468
206.061172	5016.304199
207.279892	25.577419
220.076355	402.183502
263.099915	73.267403
275.096436	303.635498
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277.102692	100.038986
288.105591	81.844765
290.122498	377.201233
303.12738	522.055115
305.144043	5144.058594
305.158234	84.063988
306.13208	11.887696
334.113342	59.960979
349.134613	6382.53418
349.147064	125.428322
350.052063	47.049099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215366
PEPMASS=400.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adrogolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(CNC3CCc4cc(OC(C)=O)c(OC(C)=O)cc4C23)s1
INCHI=InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3
INCHIAUX=KTEBZVJGMARTOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215366
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357.115356	49.409126
358.147736	2743.923584
400.144836	64.032089
400.157257	502.040283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215367
PEPMASS=479.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215367
SCANS=3884
36.84166	40.121979
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215368
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+Na]+
PI=Pieter Dorrestein
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INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215368
SCANS=3885
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215369
PEPMASS=495.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PLVGDGRBPMVYPB-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215369
SCANS=3886
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215370
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edicotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BNVPFDRNGHMRJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215370
SCANS=3887
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462.286041	1247.731689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215371
PEPMASS=298.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spongosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
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INCHIAUX=AJACDNCVEGIBNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215371
SCANS=3888
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211.066467	76.804398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215372
PEPMASS=313.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tofacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1
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INCHIAUX=UJLAWZDWDVHWOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215372
SCANS=3889
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165.10466	2176.713867
172.086075	97.333923
173.085068	699.944458
313.179535	8269.939453
313.213287	23.511486
313.967804	16.35512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215373
PEPMASS=392.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galunisertib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1
INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215373
SCANS=3890
38.502155	11.0
225.051575	97.0
253.105209	70.0
261.115906	11.0
392.149841	233.718307
530.422424	11.0
538.89093	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215374
PEPMASS=370.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galunisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1
INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215374
SCANS=3891
42.02803	79.198929
284.119446	541.916138
302.119507	115.560211
312.116241	343.231842
325.108521	216.639557
325.145172	136.246017
335.133636	256.315704
336.113831	281.387177
336.137695	637.638428
337.1521	98.727913
338.120819	211.580856
353.141998	1235.854614
370.168335	4277.912109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215375
PEPMASS=343.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15656174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1
INCHI=InChI=1S/C17H18N4O2S/c1-10(22)17-20-14-8-19-13-5-7-24-16(13)15(14)21(17)11-2-3-12(4-6-18)23-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3
INCHIAUX=YMFIMTJNSGCVCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215375
SCANS=3892
39.016533	142.516922
41.032391	227.192352
42.028648	218.650269
43.012272	307.713348
51.018448	151.845428
53.035019	409.750916
54.031673	290.270905
55.050739	2629.933838
67.052658	506.358521
68.018951	66.822342
68.048126	231.551666
69.067894	1356.751587
77.037834	1863.054565
79.05336	3699.670166
80.04834	400.844238
81.032814	302.162079
81.056564	733.020813
83.048584	1443.743652
93.044228	104.26326
94.044678	136.784943
94.065269	297.605377
96.081161	3015.624756
97.064262	113.577026
105.045311	3232.811523
105.052856	162.131256
106.066521	100.766953
107.050636	194.526306
113.034561	19.820526
122.006981	3476.269287
124.07695	155.450775
131.061523	192.590439
134.008865	222.620773
149.018555	2054.796631
158.07312	475.24176
161.018173	90.53701
170.074081	68.469048
175.033722	182.075562
176.029694	1097.417969
202.046097	36248.039062
202.059845	279.987854
202.797699	19.64086
203.077911	10.091415
204.040451	399.741882
217.056992	200.886292
220.056274	3379.287354
239.05336	71.735626
258.071716	97.270531
299.098816	2117.034424
325.113495	943.774109
343.124298	7759.384277
343.143768	123.656181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215376
PEPMASS=391.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chidamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=WXHHICFWKXDFOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215376
SCANS=3893
77.037582	997.458191
79.052605	166.874207
89.038345	1623.981567
104.049843	6405.701172
105.034088	1370.301392
105.045959	66.227196
105.058197	955.764587
105.070274	46.278275
107.049187	186.637955
116.051796	231.120697
119.073685	93.268288
132.036636	119.820511
132.045837	22219.367188
132.059479	189.06572
133.054428	133.246933
134.061401	1741.883423
135.632675	10.33095
157.535385	14.634866
192.083145	143.075058
220.078857	245.59993
223.086945	103.043922
225.082092	248.917969
237.103851	280.701324
265.099487	18193.445312
437.666595	41.015957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215377
PEPMASS=346.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=omeprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215377
SCANS=3894
77.037193	43.951454
77.044121	61.862061
79.053276	308.759644
91.055069	82.505234
93.070358	72.926834
94.063637	91.767868
105.044067	70.678444
106.053581	56.76096
106.065231	555.668457
108.081451	1059.439941
108.091606	31.6537
120.081726	1198.020874
121.08963	4346.803711
121.097305	51.423405
121.10434	64.49073
123.06765	37.327225
134.047195	269.877655
134.052505	61.664524
136.011429	99.533478
136.026138	72.7733
136.077164	11013.851562
136.085861	114.331627
136.094513	51.474571
148.023956	32.537334
149.072372	1324.880493
150.093399	2916.945557
150.104462	94.999619
151.101074	3495.95874
152.018417	398.917572
164.01889	105.235359
165.025787	472.090973
166.087585	136.354813
168.103989	536.955322
179.029907	449.989807
180.050018	2234.362549
180.071518	45.616955
198.060287	2012.655884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215378
PEPMASS=411.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=risperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215378
SCANS=3895
39.016651	67.095757
41.032928	120.19381
42.028542	178.269287
55.050591	508.986816
65.037148	193.794357
67.014572	129.125961
67.052048	505.324677
68.047783	559.334961
69.031769	3375.877197
82.06472	3239.947021
96.079636	29.438932
98.096779	222.122681
99.091957	76.763733
106.064903	99.367126
110.060852	5900.840332
111.071144	107.094048
120.081657	329.53653
125.071297	275.549713
148.113892	613.454346
149.072418	126.613991
150.079681	318.322418
151.077286	106.225067
163.087158	108.073837
163.124893	336.163757
191.099792	92.309563
191.120407	83813.71875
191.137482	1067.928223
191.887985	21.940744
191.896698	12.405002
191.943344	37.463039
192.038254	31.974688
192.047302	30.085257
192.099091	33.40963
192.110214	73.356323
192.195831	15.36931
192.249115	22.260559
192.365433	24.489462
192.452393	22.21393
192.529129	39.44318
192.719986	16.847822
193.120224	168.678009
411.219696	2480.779541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215379
PEPMASS=370.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galunisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1
INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215379
SCANS=3896
39.037323	116.06443
42.047443	1259.391235
44.026352	38.821266
65.046516	165.712143
92.052513	731.220398
110.061104	73.673103
228.084412	89.516769
241.088379	186.338089
243.081345	99.268517
255.130402	47.885849
256.087891	241.741211
268.087891	99.671486
284.118195	6873.136719
284.138855	36.750881
285.118561	392.803223
297.1008	201.945618
308.1203	292.141449
310.084045	72.551453
310.106415	131.2258
312.097961	158.248428
312.113678	2957.354492
325.108398	469.648346
325.14563	1656.744751
326.130707	133.343658
327.162689	140.272125
335.129669	4265.616699
336.115112	2614.058838
336.137665	7080.615723
336.149536	30.446571
337.110046	297.781311
338.116791	3670.002197
351.122925	121.138191
353.140167	22524.804688
353.161407	110.968994
354.129761	325.722778
354.436707	15.855811
370.166473	4778.569336
371.1521	1101.142456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215380
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Keto-dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(C(=O)C=C4CC(O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3
INCHIAUX=KPRGOTLNGIBVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215380
SCANS=3897
67.060829	266.471924
77.043732	310.835785
79.058929	605.248718
81.07457	1209.555908
91.056969	384.824921
105.071785	430.639465
107.087196	282.956055
119.087029	203.152435
145.100357	175.174606
147.118668	75.940536
157.102692	100.338364
175.108521	87.550255
285.188019	142.91835
303.195587	200.758377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215381
PEPMASS=427.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxatomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215381
SCANS=3898
56.058113	40.049194
83.064095	47.129196
84.073112	202.180771
107.212189	35.983719
115.054794	92.75988
120.063751	42.174892
125.106895	145.611877
128.062393	123.937523
141.070831	265.063599
147.054306	608.340637
151.054718	475.210815
152.062134	8420.43457
152.073532	161.032043
152.078384	95.581238
152.938812	14.508883
157.15506	36.275604
165.070282	6854.818848
166.087708	140.747345
166.152679	17.210264
166.171783	27.010029
166.860306	69.044014
166.985306	20.045053
166.996017	38.499992
167.038254	38.499516
167.085297	73588.796875
167.094193	150.475235
167.101166	498.902222
167.117935	36.753918
167.364944	24.279108
167.46228	42.688885
167.470459	29.214197
167.577301	25.001368
167.597992	15.310928
167.778442	10.81926
167.852539	29.424124
167.874359	22.977945
167.922699	32.313141
167.991348	14.456442
167.999512	54.575294
168.061203	33.114277
168.145508	30.037821
168.155304	17.00839
168.165756	27.373486
168.22699	14.739431
168.25705	27.804449
168.304977	10.566687
168.34166	18.186275
168.455795	15.76381
168.639297	17.128613
168.98407	15.128632
175.08609	1129.331421
175.094681	73.752754
179.05954	98.627335
259.154053	394.8284
427.246124	53.26598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215382
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clomipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215382
SCANS=3899
42.047489	367.323914
44.062317	131.982208
56.058666	311.778748
58.025982	33.730892
58.073547	21867.509766
58.08112	133.583633
58.084457	23.832708
58.136696	21.468473
58.614803	66.482567
58.758923	20.459427
71.078384	547.834961
86.087036	16.034403
86.100128	12834.433594
86.108841	43.275372
86.120056	11.407126
87.235817	11.255545
91.056854	59.663589
105.073997	62.10973
130.06514	46.649921
192.0793	223.25705
206.097916	70.833961
207.102493	134.313324
220.112015	203.682968
227.049103	806.700256
234.127396	112.617989
235.135681	409.224152
242.072861	2035.719604
242.097153	74.528419
243.079102	141.029282
270.104767	310.690857
315.163605	42.597771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215383
PEPMASS=553.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163500 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCC(OC(=O)C(N)C(C)C)C2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C28H29ClN4O4S/c1-16(2)25(30)28(35)37-20-10-11-32(14-20)22-9-8-19(12-23(22)36-3)33-15-31-21-13-24(38-26(21)27(33)34)17-4-6-18(29)7-5-17/h4-9,12-13,15-16,20,25H,10-11,14,30H2,1-3H3
INCHIAUX=LMEXEZAEHUJVGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215383
SCANS=3900
41.052517	31.538521
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436.002014	22.835112
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436.171906	32.444595
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437.120239	39.717472
437.145233	29.426346
438.04071	19.063433
438.085022	8267.347656
439.117615	21.476181
439.123291	50.589851
440.102356	27.278908
440.109833	49.991444
454.09787	1063.848267
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455.117065	33.409954
456.08902	144.282745
456.095612	265.56662
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482.086334	22.081642
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482.11145	25.508739
484.085175	29.730673
553.156616	22.868448
553.164734	79.310707
554.169922	38.441566
555.165588	40.497822
556.16272	40.617779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215384
PEPMASS=349.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUMIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)[nH]c(C(F)(F)F)n2)cc1
INCHI=InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)
INCHIAUX=OPYFPDBMMYUPME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215384
SCANS=3901
53.052246	19.979523
77.04348	301.677979
91.04467	248.960968
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275.081421	303.656525
279.069031	46.210865
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280.121246	594.515137
283.067932	63.506584
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287.077515	110.933037
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297.08194	107.58477
303.073151	179.135208
305.088898	1161.317139
306.0979	1221.575439
306.1091	82.415298
314.086121	63.505653
316.079468	39.396694
317.089172	318.937744
318.064453	24.499722
319.066376	149.962128
329.109741	1470.023193
330.101776	35.946487
333.084595	3398.712402
333.096802	184.400253
333.108185	13.677595
334.092072	6294.162109
334.112457	88.88736
335.066467	34.502815
348.986725	40.685303
349.115662	22827.804688
349.130859	28.760042
349.140289	148.489563
349.66983	10.571356
350.995636	13.752194
352.362274	12.169616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215385
PEPMASS=554.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PX20606 trans racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(C2CC2c2c(Cl)cc(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)cc2)cc1
INCHI=InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)
INCHIAUX=XBUXXJUEBFDQHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215385
SCANS=3902
39.037815	193.692047
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232.052231	989.207458
233.040253	89.00235
234.048874	315.391205
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238.017853	403.187134
238.99025	1781.567749
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240.987	1064.470825
242.010788	46.75882
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536.055542	238.4711
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556.067322	372.840393
559.385681	27.031
561.396362	43.276718
596.386902	40.63784
610.335571	30.375261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215386
PEPMASS=298.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spongosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
INCHI=InChI=1S/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=AJACDNCVEGIBNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215386
SCANS=3903
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167.056305	80.574974
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208.084122	25.945393
298.115265	33.735493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215388
PEPMASS=313.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tofacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1
INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
INCHIAUX=UJLAWZDWDVHWOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215388
SCANS=3905
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124.076332	886.133545
132.05629	2358.263428
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134.059036	2000.357178
136.051605	197.439255
147.067184	156.363724
149.065475	29.956596
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174.081879	96.705635
187.096405	47.66061
201.112381	148.682358
229.144821	221.332199
246.172348	523.789001
272.149323	302.740936
296.154053	86.395699
313.150208	63.623325
313.177887	10191.523438
313.198395	62.359516
314.169647	92.636696
315.826843	14.527743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215389
PEPMASS=343.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15656174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1
INCHI=InChI=1S/C17H18N4O2S/c1-10(22)17-20-14-8-19-13-5-7-24-16(13)15(14)21(17)11-2-3-12(4-6-18)23-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3
INCHIAUX=YMFIMTJNSGCVCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215389
SCANS=3906
39.038807	200.739594
41.052204	453.698822
42.047436	482.333862
43.032066	361.233185
53.048931	590.729431
53.053097	43.715515
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55.06361	2886.744873
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216.058517	120.923828
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241.05098	45.065525
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299.095551	1789.196777
299.103333	207.822372
325.104553	44.601139
325.113037	1466.293701
325.123444	51.398495
343.122711	10217.912109
343.142273	198.947372
343.150665	51.210396
344.483978	11.478795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215390
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chidamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1
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INCHIAUX=WXHHICFWKXDFOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215390
SCANS=3907
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265.097351	25458.210938
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266.587311	20.145653
267.478271	22.796535
271.274994	17.854362
283.107117	129.276642
373.148956	162.769745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215391
PEPMASS=411.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=risperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1
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INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215391
SCANS=3908
39.040283	258.783142
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191.134659	1800.341431
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192.672318	26.871815
193.217224	11.349442
193.336472	35.513508
233.108826	99.67675
411.218597	4024.736328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215392
PEPMASS=392.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETC-159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O
INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215392
SCANS=3909
40.036621	12.027196
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392.14447	513.301453
392.151978	12.940815
393.143738	23.579138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215393
PEPMASS=578.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydroergocryptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5c6c(c[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12
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INCHIAUX=PBUNVLRHZGSROC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215393
SCANS=3910
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561.315735	64.358879
578.331787	1021.470825
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215394
PEPMASS=368.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
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INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215394
SCANS=3911
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370.161102	30.262667
370.351013	11.488329
370.762482	23.846224
370.868317	24.646711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215395
PEPMASS=433.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136609-53-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1
INCHI=InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
INCHIAUX=POQMHHDKXWTFHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215395
SCANS=3912
30.481915	15.057119
39.038284	243.278976
41.053154	474.047089
55.063702	75.510048
56.058445	80.086708
65.046272	427.93457
67.060593	446.228394
68.055931	169.44989
69.076317	2009.354736
70.070694	60.728596
71.000069	218.708755
80.054611	73.651634
81.073677	86.18988
82.069862	166.237366
89.009758	150.710739
92.052757	76.195824
94.067947	50.998272
95.062775	597.910828
96.070663	1952.515137
96.077942	63.573135
97.078445	8301.049805
97.086906	115.971359
97.876144	28.325195
98.074211	76.25177
99.028458	922.873535
103.047867	88.24984
104.050064	27.301846
108.070717	112.88105
109.077721	18276.552734
109.08593	166.802078
109.092728	145.650253
109.926575	21.014252
110.24218	12.398839
123.092491	1223.168091
134.080765	58.328308
135.092468	205.822372
137.109375	85.844261
138.110245	53.593655
146.096725	39.704041
147.014755	115.830833
147.092056	40.831154
148.101654	34.298286
149.107971	123.769089
151.123352	419.01236
163.123306	2750.55835
165.138687	13655.039062
165.152679	81.586349
166.067093	17.535583
166.134979	157.50235
167.086227	129.096329
178.076706	51.595749
193.088608	6422.021973
193.108093	12.055834
195.095673	1498.598389
196.107834	45.911114
213.105469	376.474854
220.099915	321.834442
221.106705	984.291138
221.116745	72.659981
234.118164	78.324875
251.064529	370.572662
252.070938	661.834412
268.064789	221.624527
269.07431	7723.146484
270.024933	31.351629
270.091644	26.155451
271.068329	100.406525
319.127716	574.153931
415.194397	256.366058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215398
PEPMASS=448.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBC-3711 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1
INCHI=InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
INCHIAUX=IAYNHDZSSDUYHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215398
SCANS=3915
42.047665	316.164825
43.031391	151.196518
44.061626	73.770607
54.043938	59.922211
55.026413	165.000031
57.055107	182.51886
66.040436	55.188972
68.055832	2988.557617
71.06601	165.369461
72.050392	27.391697
79.059792	100.582077
81.061668	137.383347
82.999001	48.689716
84.047752	65.146812
85.081429	47.65934
86.992989	115.348869
91.057968	43.273453
93.047028	22.431234
95.063438	359.455231
95.075569	39.712193
96.046967	2945.629883
96.058914	33.445351
102.970352	58.254139
108.081528	133.70723
109.012459	82.705688
110.007088	178.577545
110.991516	130.667755
111.055763	126.152664
113.072701	400.935242
115.05542	80.366249
117.073189	32.686184
119.085724	274.53949
121.012093	27.350925
122.097244	745.951111
122.102402	32.957851
123.995354	45.434437
124.023071	69.295471
125.008606	13.795773
126.985733	27.698441
130.963165	116.382782
131.073685	26.336039
134.006989	126.220779
134.060638	90.196701
136.074951	151.879425
142.958847	74.96386
142.963623	62.884163
146.072937	66.536301
146.095978	232.550552
146.958359	52.197109
150.03627	113.932381
152.016632	109.527985
157.946671	27.520632
158.957138	261.997803
160.074585	39.179085
162.000473	175.023941
162.089096	144.373871
164.107086	952.351318
165.049606	44.780525
171.952896	46.940022
171.985703	52.828915
172.975571	22.987419
174.951965	231.591797
178.031952	344.386017
180.011902	34.94009
189.963348	38.831001
193.042206	261.939758
194.025635	94.076599
198.974365	55.057201
199.05806	31.264147
199.946152	54.816372
211.049255	26.528872
212.053452	162.397736
213.038651	44.39257
215.981583	51.103062
226.069092	433.478241
226.084045	32.750889
227.038773	32.696213
228.04483	60.102791
230.06485	26.950617
239.033478	88.992722
239.040314	190.312241
241.993271	216.031113
252.04689	30.221933
254.06395	845.732239
254.073608	65.74353
255.072083	1215.328613
256.080566	16.535316
272.025909	14.798168
284.999481	2632.493408
286.004852	90.932808
286.993011	122.783424
294.019958	27.207954
294.024933	287.107697
318.026276	845.838135
336.035858	4726.856445
336.062988	70.149033
338.029633	154.823593
430.086945	404.59967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215399
PEPMASS=470.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBC-3711 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1
INCHI=InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
INCHIAUX=IAYNHDZSSDUYHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215399
SCANS=3916
96.047157	58.117741
132.98558	16.37068
184.072998	198.751144
186.092468	32.500221
198.05275	81.349442
241.111267	15.395378
251.046204	23.589363
251.051819	219.585129
252.045639	409.365265
262.083527	289.651367
267.067902	76.631187
277.056793	22.017204
278.061462	114.381027
280.040955	186.148163
295.064453	704.376831
335.087097	60.40546
342.025696	46.232929
360.034576	27.042925
361.116089	38.875042
378.125122	100.466675
401.014618	18.389538
401.026855	51.108032
406.120819	37.514721
442.084137	210.140244
442.088226	740.764893
470.083954	66.823494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215400
PEPMASS=491.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215400
SCANS=3917
29.201563	13.603314
41.05336	122.6474
42.047733	60.031403
43.067417	921.43457
44.062603	6113.259277
44.068657	76.947113
44.111446	22.505716
56.058949	145.788025
57.042324	905.674988
57.078499	159.020462
58.074013	2670.111084
59.057411	562.421631
68.055382	184.453003
69.076004	365.570404
71.091423	2327.593994
86.099228	159.84819
87.058815	539.077881
88.042099	31.037304
88.115227	195.629944
91.05719	3482.816406
93.073273	244.923462
96.083664	108.486801
97.067101	100.880943
99.058914	215.07579
99.081726	87.297073
100.039902	37.424809
100.114594	3166.992432
103.056038	429.326324
105.071205	185.588379
110.09761	35.354935
113.106102	84.833382
114.09185	1785.611206
114.129044	1112.754272
114.142166	23.283741
115.076416	327.936646
115.082726	68.045197
117.071777	367.198181
119.086716	240.432266
120.081589	8915.107422
124.077026	194.107697
128.050552	117.519661
128.063019	268.805664
129.070358	5395.26123
129.078369	236.719116
129.139923	146.881607
130.065948	72.329643
131.085922	3427.707764
131.119415	306.442108
134.096298	1205.477417
141.101624	521.309326
141.138809	41.298927
142.086334	2687.1875
143.07045	209.84726
145.088852	406.242706
146.05957	86.689316
146.096313	4968.632324
147.080399	305.474609
160.096634	82.828102
160.112335	1838.115723
164.106857	554.35968
178.120392	80.798431
187.181519	101.72522
216.131317	38.980736
216.158279	107.611122
216.17421	23785.261719
216.19458	116.506584
216.601227	17.965307
217.198868	57.0877
217.338623	16.998053
217.502686	24.205059
233.200638	683.528809
233.208496	154.664825
234.185226	1688.350342
244.132324	354.224854
244.146317	71.39711
251.211838	4501.696289
258.15033	134.127991
259.180298	1257.150635
270.147339	77.554398
276.205811	55.487091
277.164825	70.848152
277.1922	315.566162
277.208588	36.966202
287.174469	542.140076
288.159515	3394.679932
305.185699	1137.216187
309.032349	36.817287
333.25116	184.34137
347.273895	32.186951
357.255554	388.070099
357.822693	14.106778
373.248505	51.336952
374.281219	780.187317
375.264801	6393.120605
375.366852	21.231314
382.249573	135.804581
392.275879	62.51582
392.291656	4363.645996
392.326721	78.255623
393.296387	98.018822
400.255249	33.345966
400.259857	551.496033
401.237976	70.545128
418.272034	489.21579
419.279694	81.697128
474.333374	1110.311646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215401
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215401
SCANS=3918
396.262573	39.010307
414.272491	3172.716309
414.302063	35.862801
415.290405	78.006233
513.342834	460.014984
513.348328	77.766861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215402
PEPMASS=511.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 59257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C29H34O8/c1-4-7-22-25(12-10-20(18(3)30)28(22)34)35-15-6-16-36-26-13-11-21-24(31)17-19(9-14-27(32)33)37-29(21)23(26)8-5-2/h10-13,17,34H,4-9,14-16H2,1-3H3,(H,32,33)
INCHIAUX=BBCHUVZBELDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215402
SCANS=3919
27.999189	11.0
39.037319	122.0
39.039284	103.0
43.030952	193.0
69.093567	11.0
103.05542	103.0
107.092659	131.0
109.064919	69.0
114.312653	11.0
121.065659	74.0
123.044228	225.0
123.07962	208.0
126.02832	128.0
137.058762	89.0
138.441238	53.0
152.081528	111.0
161.13147	75.0
179.069748	211.0
188.239853	11.0
193.121674	65.0
196.737595	11.0
235.056717	84.0
277.107117	1516.7771
278.497345	29.0
278.856537	11.0
279.633392	52.0
317.133026	95.0
375.258636	50.0
394.299774	84.0
441.187012	95.0
469.222198	940.319336
469.254883	98.0
493.774078	11.0
511.229279	410.287659
748.353271	45.0
831.469299	11.0
904.247559	11.0
1063.45105	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215403
PEPMASS=533.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 59257 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C29H34O8/c1-4-7-22-25(12-10-20(18(3)30)28(22)34)35-15-6-16-36-26-13-11-21-24(31)17-19(9-14-27(32)33)37-29(21)23(26)8-5-2/h10-13,17,34H,4-9,14-16H2,1-3H3,(H,32,33)
INCHIAUX=BBCHUVZBELDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215403
SCANS=3920
27.678005	11.0
74.050583	11.0
91.328293	11.0
109.06662	158.0
113.063461	88.0
169.086258	105.0
178.491592	11.0
212.799454	11.0
249.106415	68.0
277.593811	11.0
317.169373	51.0
348.707184	11.0
349.232361	49.0
365.769043	11.0
402.765228	11.0
403.206635	117.0
412.059937	11.0
475.23114	107.0
491.208771	39.0
531.2547	76.0
532.330383	12.0
533.193176	76.0
533.213745	1096.0
533.240906	128.175674
533.316528	101.0
533.341919	51.0
534.270874	65.0
535.35321	126.0
536.07666	44.0
684.498291	11.0
685.830322	11.0
1189.57666	11.0
1281.238525	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215404
PEPMASS=313.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tofacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)CC#N)CC1N(C)c1c2cc[nH]c2ncn1
INCHI=InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
INCHIAUX=UJLAWZDWDVHWOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215404
SCANS=3921
39.022709	263.277466
41.038506	363.384216
42.03426	135.39595
53.040081	183.488434
54.034298	94.605476
55.029057	704.384521
55.052357	154.812164
56.049515	3250.331055
57.045063	1289.812866
67.02858	613.580566
67.054413	170.036285
68.0121	213.239777
68.049583	362.589478
69.034317	97.817863
69.070335	1326.404663
70.065002	568.477905
78.033203	113.118462
79.05426	915.873779
81.035423	41.972603
81.044624	2175.209717
81.059135	43.763069
81.07016	3409.022217
82.029442	145.63002
82.064911	849.926331
83.073326	276.898956
91.028809	313.445038
93.044632	4060.603027
95.048538	266.193542
95.060471	186.492706
96.043777	804.143677
96.080627	968.977966
98.096252	10741.333008
98.10437	118.64888
98.113258	97.073639
105.044708	1834.362183
106.06514	441.967987
107.048225	3452.908447
107.059326	888.172913
118.040459	1511.94043
121.063049	208.585205
122.071098	2982.490967
124.076012	2406.56543
132.055374	3988.541992
134.058945	3993.79834
136.051407	208.121307
147.067307	623.418701
149.017059	112.978302
149.08226	50577.222656
150.631424	27.95233
159.065598	179.737091
161.082657	255.099609
165.102936	3925.129395
173.082428	1759.649048
201.114227	240.947372
246.170837	612.981384
272.14856	509.335968
313.177002	16595.238281
313.20697	169.260895
315.504608	10.744219
1132.484985	10.744219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215405
PEPMASS=370.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galunisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2nn3CCCc3c2-c2c3cc(C(N)=O)ccc3ncc2)ccc1
INCHI=InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)
INCHIAUX=IVRXNBXKWIJUQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215405
SCANS=3922
42.034218	1719.064209
65.038452	382.179871
92.048935	235.814529
101.107903	90.034874
192.073074	96.951164
241.08844	437.251343
256.087463	436.620239
268.089203	102.330307
284.118408	7982.66748
296.085022	184.867523
308.118439	279.418396
311.131744	196.043381
312.114502	3993.322754
324.132416	87.168686
325.108612	570.728027
325.145233	2050.333984
326.12738	113.779236
335.128662	5283.772461
335.134521	67.006401
336.114532	2418.182617
336.1362	7881.589844
338.115295	3375.42627
338.128876	100.6166
352.132355	447.205566
353.139771	29617.130859
353.663788	30.260231
354.162598	65.899605
370.165039	7689.326172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215406
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Keto-dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(C(=O)C=C4CC(O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3
INCHIAUX=KPRGOTLNGIBVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215406
SCANS=3923
43.017494	50.221043
65.039452	63.418926
67.054405	177.481735
77.038704	137.768875
79.054802	329.896362
81.034752	27.061304
81.069946	1101.795654
81.079552	21.569592
91.05397	309.828735
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95.047241	40.506924
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105.07003	192.625717
107.048576	236.70871
107.085426	197.841354
109.064392	55.713924
109.102089	51.595825
115.05484	17.754221
117.069588	108.281105
119.085037	157.967438
121.063965	54.80521
121.099945	61.692741
127.076385	24.379757
129.069778	94.148819
131.086029	150.464645
133.06424	49.438427
133.100494	35.916901
135.0811	93.908005
142.077911	96.786072
145.101059	150.976532
147.115967	50.926456
149.097183	217.646179
155.085312	67.662613
157.102676	123.877953
159.117157	147.306885
161.127762	47.265076
171.118408	32.149906
175.111847	122.422142
177.091492	101.658638
177.127304	72.799263
181.099289	30.610855
183.116486	45.732433
188.113586	34.076275
199.146729	15.967382
201.128677	39.615616
205.102524	47.468979
205.120956	41.377052
209.1315	28.075506
215.139999	36.269646
223.144974	36.806835
225.127945	31.309032
227.143372	32.540089
239.180298	68.598793
243.1371	74.769768
243.173569	51.306568
267.171906	104.202988
285.185822	271.39325
303.196014	160.060822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215407
PEPMASS=330.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Timofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CSCC1C(=O)O
INCHI=InChI=1S/C14H16ClNO4S/c1-14(2,20-10-5-3-9(15)4-6-10)13(19)16-8-21-7-11(16)12(17)18/h3-6,11H,7-8H2,1-2H3,(H,17,18)
INCHIAUX=QSNOWCXXECLALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215407
SCANS=3924
39.023357	64.145058
41.038185	141.07402
43.054256	114.863373
55.05172	37.537613
58.995117	109.482346
67.053764	29.741646
69.033546	110.579514
79.054123	77.353516
86.006256	1515.242676
88.021523	919.716125
109.099983	45.563049
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123.115105	65.522713
129.0112	229.318253
132.010773	826.898132
134.067963	48.23772
139.005188	117.741776
141.009598	369.59552
169.041855	640.250061
331.209137	83.273018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215408
PEPMASS=553.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163500 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCC(OC(=O)C(N)C(C)C)C2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C28H29ClN4O4S/c1-16(2)25(30)28(35)37-20-10-11-32(14-20)22-9-8-19(12-23(22)36-3)33-15-31-21-13-24(38-26(21)27(33)34)17-4-6-18(29)7-5-17/h4-9,12-13,15-16,20,25H,10-11,14,30H2,1-3H3
INCHIAUX=LMEXEZAEHUJVGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215408
SCANS=3925
32.724201	18.851484
42.033501	21.423862
53.038921	36.78896
55.054089	277.646454
65.039024	44.293262
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103.041344	925.506104
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118.06617	40.635563
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120.044067	43.890141
129.058075	45.112511
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368.036652	12.694654
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422.048157	26.98131
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436.059509	35.002834
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436.088776	27787.640625
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436.259888	13.0513
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437.021942	14.291316
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437.597778	19.644711
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438.01593	16.41608
438.085938	10328.722656
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440.071777	48.787743
454.098022	1522.740112
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455.093414	17.772478
456.094788	40.620804
482.095978	284.205627
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553.166138	85.784882
554.168213	80.731453
554.175354	68.333832
555.16626	38.9207
555.18573	23.876041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215409
PEPMASS=349.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUMIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)[nH]c(C(F)(F)F)n2)cc1
INCHI=InChI=1S/C18H15F3N2O2/c1-24-13-7-3-11(4-8-13)15-16(23-17(22-15)18(19,20)21)12-5-9-14(25-2)10-6-12/h3-10H,1-2H3,(H,22,23)
INCHIAUX=OPYFPDBMMYUPME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215409
SCANS=3926
39.023277	30.450129
55.018661	82.157433
77.040314	157.110123
91.054207	97.791672
92.024345	28.853056
103.039703	69.972694
104.050056	97.666466
109.048615	67.132805
121.065453	81.996094
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154.021011	59.822155
169.043961	94.241478
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180.085587	93.779793
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193.076035	66.159241
194.082275	22.160894
196.058655	81.504898
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216.06369	146.425125
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238.086227	230.825302
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263.078613	100.581947
265.093353	84.320572
273.057953	93.518059
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275.076965	424.828583
275.084351	105.084351
280.120392	491.919678
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287.079224	70.533287
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301.055634	12.25403
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305.087738	936.270081
306.097473	1198.714966
316.080597	63.126385
317.085571	19.059032
317.089111	311.709747
319.070435	134.547485
322.121521	52.92778
329.109924	990.318909
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349.13916	296.450378
349.179688	64.439758
349.242462	14.024237
350.04599	25.941721
350.204712	20.208233
350.565155	18.565435
350.976562	32.046738
351.576782	19.357191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215410
PEPMASS=554.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PX20606 trans racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(C2CC2c2c(Cl)cc(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)cc2)cc1
INCHI=InChI=1S/C29H22Cl3NO4/c30-23-2-1-3-24(31)26(23)27-22(28(37-33-27)16-6-7-16)14-36-18-10-11-19(25(32)12-18)21-13-20(21)15-4-8-17(9-5-15)29(34)35/h1-5,8-12,16,20-21H,6-7,13-14H2,(H,34,35)
INCHIAUX=XBUXXJUEBFDQHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215410
SCANS=3927
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486.047394	217.401443
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536.057373	156.813507
538.053284	208.940506
554.069702	498.842804
556.067444	273.472473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215411
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spongosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1
INCHI=InChI=1S/C11H15N5O5/c1-20-11-14-8(12)5-9(15-11)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=AJACDNCVEGIBNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215411
SCANS=3928
31.163889	14.611353
42.033646	70.22065
43.017826	55.194149
43.026703	10.549904
45.033337	100.256348
55.01844	181.881439
55.029408	78.723381
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57.033501	322.427032
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78.997375	11.883527
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81.044502	108.166504
82.03981	202.771805
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92.023941	156.134018
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98.070152	28.181765
104.023209	18.832836
106.039719	63.450798
107.034851	511.997803
108.017906	43.664696
108.053711	21.719576
109.028244	109.291222
109.057198	19.660223
110.034691	449.126526
115.039085	39.765289
121.051109	254.492905
122.035507	60.921772
123.06646	1850.017212
123.079811	24.571283
124.038582	99.500847
124.050369	165.958511
124.063362	27.578266
128.380722	12.074289
131.885406	12.330853
134.022415	321.597656
134.029037	22.04125
134.045975	2163.217773
134.05484	24.957865
135.02977	921.97699
149.045837	3525.195068
149.05365	41.264538
151.049393	466.086609
152.046722	34.023983
165.660904	25.495901
166.054901	28.931818
166.072617	17002.998047
166.081528	56.244267
166.089279	57.300243
167.057266	92.806984
167.069046	248.814529
167.093628	32.501431
168.081985	20.844152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215412
PEPMASS=343.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15656174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1nc2cnc3ccsc3c2n1C1CCC(CC#N)OC1
INCHI=InChI=1S/C17H18N4O2S/c1-10(22)17-20-14-8-19-13-5-7-24-16(13)15(14)21(17)11-2-3-12(4-6-18)23-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3
INCHIAUX=YMFIMTJNSGCVCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215412
SCANS=3929
39.02383	243.626312
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202.04364	59893.359375
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202.454865	10.631731
202.462967	21.680962
202.689224	18.246128
202.933014	18.130627
202.96965	12.993056
203.259247	18.666218
203.29303	55.077396
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204.020935	82.186127
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205.033447	50.252712
216.058807	170.342178
218.037354	141.769424
220.05426	5106.414062
220.065491	57.091278
222.049515	188.563446
231.082352	54.023613
258.072815	93.797997
299.095398	3070.21875
300.107117	99.376747
325.110626	1283.55896
326.125092	74.25325
343.106628	99.958496
343.122131	12890.982422
343.156128	32.925625
343.173218	26.504854
343.292877	12.234143
345.115326	135.544083
345.174805	17.383574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215413
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chidamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)cc(F)cc1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=WXHHICFWKXDFOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215413
SCANS=3930
46.348606	11.156218
51.02224	128.439438
77.038597	1372.163574
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78.034004	515.458191
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165.071091	137.212021
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191.072845	59.763435
192.081573	144.626999
193.077484	32.794582
193.08725	83.212807
194.095367	118.536972
195.093018	125.23082
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236.068939	11.384377
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237.103836	367.873474
265.097076	34388.96875
265.117828	119.615623
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265.151611	16.979118
265.933167	10.128644
265.976105	18.29826
266.127716	24.52803
266.270294	14.546509
266.609741	14.980939
267.090454	11.177512
267.117767	11.952826
267.986084	25.054037
283.107819	73.899376
373.146027	107.334702
374.145111	48.489391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215414
PEPMASS=411.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=risperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2CCCCc2n1
INCHI=InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
INCHIAUX=RAPZEAPATHNIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215414
SCANS=3931
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191.738022	15.373456
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191.971558	24.769051
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192.016708	20.949215
192.094238	15.219233
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192.109589	67.723892
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192.320694	40.937477
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192.377548	59.292553
192.468933	11.87142
192.509445	16.94433
192.635559	37.345284
192.670151	31.004755
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193.236557	22.024786
193.246002	15.251884
193.417953	19.044485
193.680847	15.669696
193.728119	10.426868
233.110031	43.420937
411.219543	4670.759277
411.266113	23.481802
413.520874	20.521814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215415
PEPMASS=392.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETC-159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(-c3ccccc3)cc2)n(C)c1=O
INCHI=InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
INCHIAUX=QTRXIFVSTWXRJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215415
SCANS=3932
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154.062744	63.618778
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172.087357	7868.283203
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173.084793	89.371193
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184.079742	70.449234
184.086975	7664.69873
193.061157	31.941282
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193.089325	154.639236
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221.06749	1489.693604
307.128174	107.264915
335.124573	32.599243
392.144623	795.835144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215416
PEPMASS=578.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydroergocryptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5c6c(c[nH]c6ccc5)CC4N(C)C3)(C(C)C)C(=O)N12
INCHI=InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)
INCHIAUX=PBUNVLRHZGSROC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215416
SCANS=3933
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271.061554	30.905731
271.080719	22.247198
271.191467	37.957478
271.316315	27.425846
271.453217	34.713406
273.420349	25.870981
291.170868	1161.078003
292.164795	19.390285
305.127472	38.027458
306.197693	99.213516
322.192352	1331.447021
340.204926	86.257553
350.154114	30.177197
350.172882	19.853291
350.186584	6363.060547
350.207642	46.797565
351.207245	22.772417
351.224579	32.638218
352.197937	20.8736
532.328674	496.38028
560.307007	20.796507
560.322266	827.122498
560.330017	51.284275
562.316406	35.749382
578.331543	1581.746948
578.375366	28.578156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215417
PEPMASS=427.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxatomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
INCHIAUX=BAINIUMDFURPJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215417
SCANS=3934
83.059113	74.475418
84.068909	266.683807
125.107193	268.891632
128.063049	63.981319
141.071121	146.05426
147.054993	434.844849
151.046295	51.56041
151.055237	654.895935
152.061966	8936.120117
152.075378	125.941734
165.070053	8021.641602
165.078644	236.9319
165.088852	110.659805
165.812546	17.393164
166.095123	30.906164
167.074707	140.294113
167.085846	82821.109375
167.101471	593.744263
167.109299	16.552094
167.462463	62.095688
167.470245	50.491222
167.48439	20.546261
167.853928	26.457792
167.913544	23.16638
168.020691	12.943903
168.06987	27.961277
168.289093	49.606197
168.608536	24.739262
175.087158	701.977173
259.15567	543.793274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215418
PEPMASS=315.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clomipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2CCc2c1cc(Cl)cc2
INCHI=InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
INCHIAUX=GDLIGKIOYRNHDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215418
SCANS=3935
42.034126	444.705383
44.051708	133.64444
56.049728	451.367737
58.037285	53.986736
58.065128	23996.035156
58.073547	149.621857
58.53051	15.408244
59.061916	107.669449
71.07225	398.704315
86.096306	14049.885742
86.105171	52.30022
91.054131	108.662025
103.053459	102.016479
125.015854	100.559631
178.07431	70.547546
206.095459	115.776268
207.102402	118.555801
207.108658	39.096775
220.113007	329.721436
227.041245	96.911385
227.049942	777.624207
229.074371	82.564369
234.127136	81.136444
235.135254	469.091644
242.073349	2504.013916
270.101471	533.148315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215419
PEPMASS=368.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
INCHI=InChI=1S/C20H21N3O4/c1-12-9-10-26-14-5-4-6-15(17(12)14)27-16-8-7-13(11-21-16)23-18(24)20(2,3)22-19(23)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215419
SCANS=3936
41.038685	163.587891
51.023037	261.524597
55.017307	112.420578
55.05481	195.659393
55.059563	71.480179
58.065361	514.652649
65.039078	345.229492
69.033607	126.698952
77.038406	1664.038574
79.054016	417.677063
91.05397	8527.131836
91.062828	130.467926
92.023506	23.308884
93.044617	150.69487
93.069496	171.269547
103.053772	225.613312
104.062744	354.815765
105.033546	1678.562744
107.022919	207.210312
107.049004	1345.608643
109.038109	45.241455
115.054802	430.22171
117.069588	450.95285
119.023392	60.510414
119.049095	394.143738
119.085655	643.768677
121.040062	83.504257
127.054161	275.980347
131.049957	281.564728
132.041931	61.866901
132.057037	1025.212402
133.064407	1219.885864
133.069717	137.080002
134.058334	149.786224
136.025223	135.823868
137.033813	865.33429
145.06398	115.329018
147.080841	239.032455
148.087952	257.883453
149.069458	100.684853
151.088226	74.790993
160.076492	95.171196
170.061676	158.655548
176.0802	152.970642
185.070633	102.745995
198.054993	355.324585
198.093124	70.927185
211.053207	93.385948
212.067627	130.585632
212.072845	195.656113
222.085648	169.294281
229.059296	317.443695
240.100647	131.86412
241.060928	480.85556
255.071869	87.712708
255.078552	202.500214
282.123199	97.31102
283.107727	10414.53125
283.127014	62.590099
296.100647	92.953835
296.104828	59.79166
297.118286	53.750977
297.159119	1312.72876
298.124115	29.696808
299.122894	39.401543
313.104401	120.426994
314.114166	581.54541
325.154816	681.94342
326.11322	689.753906
340.128418	1150.012817
340.163696	45.942982
353.134369	821.168091
366.150177	75.087601
368.160614	22160.037109
368.182281	54.892776
369.187469	58.513626
369.291687	47.728912
369.455139	30.869713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215420
PEPMASS=390.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
INCHI=InChI=1S/C20H21N3O4/c1-12-9-10-26-14-5-4-6-15(17(12)14)27-16-8-7-13(11-21-16)23-18(24)20(2,3)22-19(23)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215420
SCANS=3937
20.253332	11.0
20.722525	11.0
34.507713	11.0
43.05587	101.0
57.79966	11.0
86.054337	11.0
89.342949	11.0
117.687721	11.0
158.599838	11.0
169.485168	11.0
197.434937	11.0
229.082962	11.0
235.401627	20.0
251.414978	11.0
282.366425	11.0
333.818207	11.0
459.182098	11.0
565.504333	20.0
622.241089	11.0
670.337585	11.0
715.310303	11.0
757.223877	11.0
803.80011	11.0
817.321899	11.0
873.186401	12.0
930.09259	11.0
966.226929	11.0
1094.853638	11.0
1204.634644	11.0
1236.193726	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215421
PEPMASS=433.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=136609-53-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1
INCHI=InChI=1S/C25H28N4OS/c1-19-18-20(2)29(28-19)16-10-5-11-17-31(30)25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
INCHIAUX=POQMHHDKXWTFHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215421
SCANS=3938
38.014946	86.647629
39.022949	240.181686
41.03896	695.488525
53.039696	24.449747
55.055176	124.911255
56.049553	263.224365
65.038841	396.382324
67.054726	1006.571716
68.048195	152.602875
69.058479	107.148308
69.070084	1834.1604
69.076462	83.513618
70.99482	157.297302
79.054359	109.149788
80.049751	75.812088
81.044624	49.468742
81.070129	115.462662
82.065254	274.696594
93.07003	17.047562
94.064857	102.405853
95.060303	579.599304
96.068085	1904.921753
96.075554	115.713356
97.065544	85.49453
97.076042	8346.124023
98.073372	82.29734
99.026291	769.170227
99.038803	11.296054
103.040367	59.873905
108.069847	255.37233
108.958351	62.135906
108.992966	13.59656
109.027794	24.154093
109.076126	20531.058594
109.085426	104.343361
109.09066	47.716438
109.691582	42.675301
109.777565	15.030669
109.911316	21.542425
110.083572	280.554993
112.115883	16.934439
117.037094	90.575462
122.084518	99.77861
123.091789	1037.078491
135.09024	171.0634
135.09993	85.408424
137.108536	378.26178
147.013123	135.29039
149.107529	343.98587
151.12326	416.443451
161.108246	62.870533
163.123505	2888.248779
163.141632	52.692719
165.128967	64.547302
165.138931	14174.1875
165.146957	125.695465
165.157578	43.469238
166.072922	42.159912
167.087173	115.161873
175.03566	38.442963
183.14946	46.05423
193.089111	5601.773438
195.095078	1859.151489
196.093018	46.709175
213.10553	776.370056
214.115982	158.182571
219.089142	184.269455
220.099838	375.969971
221.10672	997.090759
247.124191	65.19236
251.064575	360.067688
252.069473	484.063232
268.068115	206.932343
269.073883	8228.954102
269.091431	98.531937
269.100525	39.451286
270.105255	44.802837
271.068573	321.788879
277.079773	53.743759
307.13028	69.760826
319.124847	544.802856
415.195099	241.855225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215423
PEPMASS=448.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBC-3711 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1
INCHI=InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
INCHIAUX=IAYNHDZSSDUYHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215423
SCANS=3940
42.033722	553.492554
43.018837	455.941315
44.979691	64.497139
54.044128	28.955208
55.017979	369.074036
57.044178	315.013336
57.124367	39.125267
58.065834	81.728577
68.049675	3818.692139
68.248047	13.38903
68.433266	25.380707
80.03727	71.955971
80.048988	50.891533
82.028862	85.723488
86.060013	151.816055
86.992043	101.264977
91.053513	140.205582
95.060417	520.235413
96.04425	4013.789307
96.051048	193.991745
97.041023	73.737579
102.967659	170.249619
105.06897	91.60508
107.98941	86.688866
109.011459	46.946236
109.984741	57.050953
110.005325	121.150993
110.990982	253.897675
111.056107	360.658752
113.071014	922.80481
117.057426	94.064873
117.069069	35.825092
119.085762	553.617249
119.093613	44.500496
120.081062	256.328888
121.061897	65.070839
122.096481	867.823853
123.984718	120.036163
124.02179	167.243195
125.004738	38.372612
125.998253	32.808689
126.984138	25.895128
130.065765	64.876396
130.959885	102.440239
131.074997	261.304108
132.054611	54.359558
134.005264	134.768875
134.060349	364.524384
136.020569	150.845383
136.990448	23.84272
138.001083	133.045944
142.069855	42.337574
142.961563	152.336594
144.080032	117.770775
144.08754	113.354294
146.097702	320.164886
147.069611	46.88356
150.038483	139.678558
152.016968	140.353027
155.956314	97.438263
157.948013	146.054077
158.956802	753.606995
160.076157	141.206665
162.090851	260.143372
164.107254	1247.449219
167.95784	68.419357
171.952499	191.486618
171.986771	168.749176
173.96933	63.706856
174.951141	337.232605
178.03302	281.718231
180.011444	187.840683
181.973404	85.850548
182.093506	65.928024
193.042999	434.567352
195.028763	71.93618
199.94487	69.712151
200.067612	23.291092
211.047089	50.839191
212.05188	140.542221
215.978851	81.391846
217.980087	33.503384
222.095932	44.043362
226.068298	639.540771
227.986023	44.606651
228.048294	77.393036
230.061829	51.621971
238.994492	40.654381
239.040359	291.465698
241.9935	373.596039
246.013702	60.328625
254.06279	1078.882935
254.081696	31.172764
255.07132	1788.40979
256.085938	25.735184
258.003845	10.80869
259.008057	64.471214
270.054657	47.388145
272.023987	145.964233
284.999969	3937.462891
294.024384	332.715576
300.011902	60.367516
302.02655	53.271969
318.023834	914.562073
318.029968	435.25174
320.044983	50.236877
336.036102	8419.165039
336.055084	126.483475
336.073181	16.744179
337.02533	103.984406
338.031342	244.823441
384.08374	33.499031
402.096741	42.067722
430.083069	51.762287
430.090454	362.102325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215424
PEPMASS=470.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TBC-3711 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(C)cc(C)c1NC(=O)c1c(S(=O)(=O)Nc2c(C)c(C)no2)ccs1
INCHI=InChI=1S/C20H21N3O5S2/c1-10-8-11(2)17(15(9-10)14(5)24)21-19(25)18-16(6-7-29-18)30(26,27)23-20-12(3)13(4)22-28-20/h6-9,23H,1-5H3,(H,21,25)
INCHIAUX=IAYNHDZSSDUYHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215424
SCANS=3941
96.044807	57.006138
96.051132	39.814896
109.103882	33.920891
184.07695	173.888046
198.052704	51.887539
205.084793	29.217133
215.026825	28.378222
251.049988	211.369843
252.045227	624.818848
262.083252	365.116394
268.150665	21.476109
277.054138	23.361118
278.061981	48.035439
280.040802	495.486267
294.056763	27.417601
295.06369	691.515564
313.072449	20.953751
337.096436	48.851608
378.12561	28.963465
402.023651	22.500824
442.087128	1140.19812
470.085358	20.246572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215426
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215426
SCANS=3943
36.913849	11.0
43.758476	11.0
44.955109	11.0
66.95285	11.0
83.084877	80.0
91.325302	11.0
99.766945	11.0
111.793182	11.0
111.992546	11.0
147.049301	39.0
148.787567	17.0
153.389847	11.0
211.518936	11.0
212.827515	11.0
215.161804	11.0
256.058289	11.0
260.08255	63.0
309.173279	103.0
328.16629	84.0
345.792297	11.0
375.919434	20.0
380.403046	11.0
396.258698	197.0
414.272095	1826.0
414.311279	91.0
414.691803	11.0
415.261749	129.0
415.299713	62.0
415.882446	13.0
419.426025	11.0
423.21402	124.0
440.254791	51.0
447.890259	11.0
513.242432	12.0
513.341187	613.0
692.211548	11.0
696.797668	11.0
823.818481	11.0
837.906921	11.0
853.215454	11.0
860.645264	20.0
900.048035	11.0
1040.297852	11.0
1150.249634	11.0
1180.164551	11.0
1269.637939	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215427
PEPMASS=491.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215427
SCANS=3944
44.050251	3747.951904
58.065018	1059.302002
68.049652	336.141022
114.092255	680.368103
117.073639	97.767036
120.081383	3361.186035
129.069702	2790.562256
131.085037	1353.579346
145.093704	16.479139
146.096939	2444.179199
216.175217	9954.466797
234.186356	540.268677
251.211746	2315.652344
305.186096	949.514099
375.263885	3162.505371
393.293549	691.83905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215428
PEPMASS=346.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=omeprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215428
SCANS=3945
31.057037	10.644898
246.077499	226.436478
259.087677	199.615143
261.101135	243.228653
271.07254	225.820557
286.096832	708.311584
290.07019	69.212189
305.0914	449.359711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215429
PEPMASS=368.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=omeprazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1
INCHI=InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=SUBDBMMJDZJVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215429
SCANS=3946
42.861313	11.0
48.22213	11.0
57.070019	119.0
78.739594	11.0
83.087738	153.0
100.062096	11.0
109.101112	121.0
111.080254	109.0
133.507309	11.0
137.098938	76.0
160.966324	11.0
251.703949	11.0
272.447357	11.0
283.285614	11.0
378.811798	11.0
601.419067	11.0
618.95459	11.0
905.730042	11.0
1077.77124	11.0
1182.194092	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215430
PEPMASS=511.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 59257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C29H34O8/c1-4-7-22-25(12-10-20(18(3)30)28(22)34)35-15-6-16-36-26-13-11-21-24(31)17-19(9-14-27(32)33)37-29(21)23(26)8-5-2/h10-13,17,34H,4-9,14-16H2,1-3H3,(H,32,33)
INCHIAUX=BBCHUVZBELDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215430
SCANS=3947
43.01775	101.0
43.952976	25.0
57.034428	103.0
63.527943	11.0
69.069962	234.0
71.048973	126.0
83.086311	126.0
88.106178	135.0
93.068619	132.0
95.085533	32.0
99.72773	24.0
105.07058	90.0
107.084488	84.0
107.764931	11.0
109.065018	98.0
121.106247	11.0
123.043037	439.0
123.079422	98.0
125.068542	54.0
131.848358	25.0
135.118179	121.0
147.114059	133.0
151.076172	568.0
161.059998	98.0
179.06543	98.0
190.057755	230.0
191.106445	93.0
193.122574	318.0
195.133316	113.0
207.135635	93.0
208.668762	11.0
221.153656	97.0
231.09845	110.0
243.09996	68.0
249.183655	112.0
251.166016	91.0
259.095673	77.0
271.11908	53.0
277.026459	29.0
277.107422	2615.0
277.125824	108.0
277.389954	21.0
277.939545	40.0
278.120239	72.0
279.182068	45.0
279.544312	14.0
280.574646	23.0
283.063599	98.0
283.856873	11.0
289.109711	67.0
297.761841	11.0
308.403259	11.0
317.14151	135.0
322.207336	104.0
337.244629	49.0
451.273712	63.0
469.225006	2412.658447
470.192108	70.0
470.253418	32.0
473.651794	37.0
488.887543	11.0
508.584747	11.0
509.335938	59.0
509.350098	64.0
510.311157	100.0
511.232513	551.0
511.255463	76.352112
512.245972	56.13958
551.371277	11.0
559.737549	11.0
674.49176	11.0
765.822815	11.0
817.658691	94.0
933.659668	11.0
997.347595	11.0
1005.598267	11.0
1083.036987	11.0
1279.911133	12.0
1293.770874	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215431
PEPMASS=533.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 59257 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CCC)c3c(cc2)c(=O)cc(CCC(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C29H34O8/c1-4-7-22-25(12-10-20(18(3)30)28(22)34)35-15-6-16-36-26-13-11-21-24(31)17-19(9-14-27(32)33)37-29(21)23(26)8-5-2/h10-13,17,34H,4-9,14-16H2,1-3H3,(H,32,33)
INCHIAUX=BBCHUVZBELDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215431
SCANS=3948
38.137627	11.0
43.01672	108.0
61.024406	11.0
66.968269	11.0
99.043495	86.0
116.477715	11.0
127.35173	11.0
180.157867	12.0
202.167984	20.0
203.129379	57.0
217.323563	12.0
222.156799	21.0
317.208649	58.0
321.162262	73.0
327.137146	11.0
356.860931	11.0
373.208038	82.0
392.331635	11.0
432.302795	60.0
439.237091	11.0
445.32785	53.0
517.310303	48.0
531.285034	43.0
533.214966	1755.490479
533.259888	14.0
533.303406	125.0
533.350525	146.0
536.878357	25.0
780.004883	11.0
807.098633	11.0
809.331116	11.0
829.761658	11.0
914.809143	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215432
PEPMASS=546.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215432
SCANS=3949
59.049492	90.541
150.093033	258.43985
176.072861	103.566071
227.091354	67.821602
229.111023	80.280724
240.081207	89.857925
251.106979	181.844696
255.104553	76.037178
266.117981	99.149635
281.117218	75.157661
298.143738	1263.987061
298.151794	180.831848
298.190552	53.032116
316.15506	258.467316
546.268066	185.40033
546.278625	139.119278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215433
PEPMASS=464.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sipoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O
INCHI=InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)
INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215433
SCANS=3950
38.962891	68.0
69.033699	453.0
70.994713	95.0
83.087624	156.0
90.914368	11.0
104.048904	66.0
105.297424	11.0
109.064705	58.0
174.038345	142.0
200.512695	11.0
327.103302	83.0
455.878815	42.0
461.216187	105.0
463.235413	78.0
463.309784	80.0
463.587036	62.0
813.26947	11.0
833.313904	11.0
1151.380249	11.0
1185.264526	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215434
PEPMASS=546.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215434
SCANS=3951
43.026493	119.054947
44.057796	412.88855
55.023838	789.146118
55.059612	661.433655
56.05611	517.996948
59.054432	1950.653687
68.05352	345.401794
69.073929	681.409607
70.068771	1182.318726
76.05024	94.144241
77.041458	213.192322
81.073349	358.91507
83.075356	127.993134
83.087975	638.00531
85.067291	610.990662
91.055664	556.034363
93.071999	2032.208252
96.058144	137.160477
96.082268	456.635345
100.076935	249.585541
103.055885	180.154541
107.086967	1852.599731
109.065826	2742.840332
110.06041	305.034332
111.082504	493.323761
117.070343	123.530441
118.065727	349.513977
120.082535	740.390686
121.065323	1102.122437
123.080986	1193.518066
124.075737	501.669678
125.095573	245.188889
126.091614	2063.780518
129.054626	955.507874
129.067764	158.877304
131.050064	1257.984985
135.043915	1020.627808
135.080719	322.079926
138.091507	195.982834
143.049316	297.675629
146.057831	314.014679
148.075806	175.903839
149.060196	1290.709473
150.091324	11006.896484
151.086212	104.0
153.091888	334.565704
159.044006	1018.223511
161.058807	452.117615
163.076416	92.380272
163.099548	186.674683
165.070114	496.613495
167.107407	428.829926
172.051529	152.435211
173.058731	1189.210693
176.070618	3076.517822
179.086411	580.474854
181.065521	348.458435
185.059402	474.311584
187.075546	204.188889
190.086548	281.829224
191.071213	220.216354
191.085236	810.457031
193.064957	104.356232
193.085327	107.383705
195.079529	319.689362
196.083145	97.277237
197.09613	228.137375
199.075333	401.535736
200.045563	105.986259
208.088577	101.667809
208.113052	344.428345
209.05899	192.479858
209.093719	175.752731
209.116165	167.404312
210.068512	278.791443
211.071686	243.517639
211.078522	173.020599
212.070007	94.280678
214.085876	112.564781
215.070267	1020.190613
216.102402	234.774277
219.076599	178.103027
220.090485	140.130325
223.075363	673.098999
223.109833	665.136414
224.072632	170.503906
226.087112	3181.192383
229.085083	740.122375
229.111282	919.714905
236.107208	255.791443
237.090424	200.907272
237.11441	143.109894
238.086456	455.184357
238.096512	223.824402
239.069595	401.055878
239.096863	172.195755
239.105606	387.501404
240.077972	481.079224
240.103027	2247.802246
242.083115	515.456055
243.100983	260.22229
249.0923	307.171783
250.092056	181.814545
251.092834	167.140808
251.106567	2834.341309
253.086075	1096.39917
253.103317	530.097168
255.089691	199.684982
255.101944	1575.082031
255.125504	265.135803
256.133881	191.643768
266.117218	5194.673828
266.137817	89.290977
268.099884	358.965668
269.136993	107.04808
270.11264	734.322815
281.118103	1120.912354
283.120758	859.072998
283.13739	179.147675
284.128021	4393.310059
298.144226	69578.695312
298.165466	654.646545
300.161652	172.273605
316.154175	4263.229492
472.230988	292.123627
546.27063	16607.136719
546.293762	176.178589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215435
PEPMASS=530.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215435
SCANS=3952
58.071533	127.512711
70.068726	4122.801758
70.073708	139.667572
84.082787	256.317017
98.085495	344.302307
98.098846	265.67569
113.108086	7369.310547
113.122116	61.69199
141.138962	11624.936523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215436
PEPMASS=334.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1059615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1
INCHI=InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)
INCHIAUX=QDITZBLZQQZVEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215436
SCANS=3953
263.063293	3495.360107
264.070526	158.878769
334.066193	250.879776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215437
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215437
SCANS=3954
25.288412	71.813393
42.042759	2270.575684
42.049667	137.195648
55.023819	543.913208
55.029659	94.827332
57.064392	37.542347
58.070152	317.948029
70.045609	31.565126
70.069145	75156.671875
70.074936	73.497124
70.078957	1324.95813
70.106377	11.203978
70.312279	190.879745
70.437141	56.380844
70.738831	33.371151
70.864693	32.316975
70.925514	23.400372
71.065643	262.93396
77.041245	152.019196
82.068474	535.039856
83.062592	128.718414
84.08239	60.650719
85.080719	76.750534
86.083748	97.367317
91.056107	100.445503
98.085358	6295.696777
101.108459	59.609062
103.055763	340.434052
111.092484	259.657013
112.099197	94.578659
112.111481	64.980354
113.10817	35622.164062
113.120384	309.823975
114.12191	48.020794
115.055435	445.127411
117.070335	923.751648
124.021217	108.400352
131.050064	97.945717
136.022766	346.782318
143.047501	10.666457
152.015701	68.198692
214.071106	275.814636
215.069534	41.378853
268.077637	196.176407
368.179657	520.006409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215438
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215438
SCANS=3955
39.032898	64.202858
41.047615	202.983261
42.043037	1712.991211
43.063999	251.424393
45.041676	684.167297
56.055077	159.76973
58.070362	302.470917
68.053566	565.88208
70.068779	12825.316406
70.074684	78.393288
71.065765	81.596756
80.052132	88.495003
84.083336	4772.532227
84.091759	107.303543
85.054359	222.075043
86.098862	2127.473145
96.083206	131.378632
112.076637	284.899902
114.013397	107.639809
114.043869	54.468086
114.092155	79695.453125
114.104866	1050.273438
114.164375	11.989652
114.402786	69.988083
114.409508	49.7309
114.557381	14.196901
114.702316	68.420479
114.738312	23.857498
114.874336	28.828686
114.943985	10.453422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215439
PEPMASS=346.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69121-82-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1
INCHI=InChI=1S/C21H28ClNO/c1-20(2,3)16-11-15(13-23-21(4,5)6)19(24)18(12-16)14-7-9-17(22)10-8-14/h7-12,23-24H,13H2,1-6H3
INCHIAUX=QXEUTSONLCRQHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215439
SCANS=3956
37.017529	83.305031
39.032784	289.292297
41.047779	1072.095947
55.060398	124.34687
57.070751	51.729076
57.075428	6294.785156
57.082806	82.062851
67.058449	44.255917
74.100693	159.017258
75.025642	52.844143
105.071342	87.507759
125.016411	413.230988
137.014465	72.486694
138.994598	114.052917
139.004959	94.184929
153.069565	122.841736
154.076965	112.452713
165.067932	164.176285
179.085495	123.959969
180.092896	219.439468
181.065491	78.639938
182.073105	436.546326
189.047745	61.865643
194.110062	42.989349
195.080658	312.563751
195.116364	351.717957
205.099976	41.839085
208.090805	27.76207
215.061523	131.32077
216.069946	62.061947
217.037155	63.038273
217.042709	123.096436
219.054321	43.782158
223.110687	787.229675
224.119141	50.479118
230.085007	103.044693
231.054733	132.634033
233.07225	150.768799
245.113358	78.407036
257.0737	25.409208
258.080261	494.179382
273.103729	27643.632812
273.123657	158.478531
273.576996	16.29089
274.396851	16.118399
274.495697	34.844749
275.044128	13.950478
275.111786	66.967445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215440
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215440
SCANS=3957
39.032879	1211.660522
41.047913	1658.8396
42.042686	1931.076416
43.062855	1125.969849
43.997341	13.510583
44.057175	712.256042
54.03923	118.135628
55.023605	250.688568
55.06044	762.484192
56.055267	3340.82959
57.037827	203.224838
57.07616	208.502151
58.070713	4158.400391
59.05368	331.015778
65.043091	990.041931
67.058296	739.758667
68.053627	1920.233032
69.072578	161.447556
70.068703	9805.568359
70.079727	45.305397
71.069374	270.715332
71.081909	179.671021
71.087387	94.845917
72.047882	437.759918
72.084305	1627.418457
74.0634	2638.167725
77.041573	4665.359863
77.05143	77.711464
79.056854	1387.355225
81.060585	215.722031
81.072098	892.865417
82.067612	440.455688
84.083405	6343.257812
85.065628	88.164268
86.062065	3765.164795
86.075333	126.414047
86.098457	124.953346
87.623711	39.557747
91.055893	582.856873
93.035332	4112.880371
93.070976	27.638481
94.043922	183.242722
94.066429	171.46489
95.050636	8231.939453
95.057236	175.431076
95.061554	171.998352
96.082062	1093.98938
98.097961	17933.6875
98.105003	170.256149
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100.076866	560.61438
102.092659	4566.058105
103.055283	507.072144
104.049255	119.159065
105.035156	370.601593
105.070976	2143.333008
107.049721	2233.74585
107.08712	231.059464
108.058296	375.773499
109.028839	1660.558472
112.077744	259.98584
114.092072	10684.580078
115.054657	203.224777
116.107727	4888.969727
116.121689	20.175262
117.069679	389.422516
117.104607	97.365784
119.049622	214.64418
121.029007	1169.438599
121.064171	255.997452
123.044769	5834.041016
124.052231	6982.708496
124.067001	11.42681
124.146912	23.465176
128.050369	421.818268
129.070374	733.47345
130.029816	124.970016
130.065125	321.467987
130.086044	318.953461
131.049591	760.002441
132.043961	329.395538
133.02887	2316.517578
133.064896	625.233521
134.059021	323.302704
135.043625	209.651627
135.080826	1497.404297
137.059814	723.576416
142.065048	97.207283
144.044434	759.304626
145.063965	178.66748
146.059662	726.726257
146.073807	94.398613
149.059433	286.988983
149.07962	58.662937
150.09166	634.436096
151.075699	91.505096
154.065552	896.792053
155.047745	140.570129
156.083237	31.231716
158.060135	446.983154
160.039993	559.619446
162.054642	5136.665527
162.067795	54.761471
162.09108	85.197105
163.075974	293.966248
163.096252	39.450161
164.083054	2718.396973
165.077026	96.55027
170.062271	49.751476
172.076431	1241.510254
173.059875	201.928696
180.101974	1390.234497
182.060577	939.877136
182.119522	179.493896
183.045425	50.486343
186.052765	115.725975
188.071121	222.624298
194.117645	3225.924316
195.8125	27.847887
200.070358	4022.274414
200.097168	57.490742
204.063721	294.973602
208.133926	291.980408
217.094254	156.94606
218.080734	4452.619629
220.133499	404.694397
222.148438	4817.134277
223.088699	90.089546
224.128357	127.597458
235.101746	115.108849
235.109512	351.969299
236.129807	115.97821
238.144043	4527.506348
242.054382	19.671545
254.13559	153.701599
257.12915	126.504967
275.139191	2137.770996
276.135559	58.776836
381.187378	52.858627
399.192108	1756.754395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215441
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215441
SCANS=3958
38.69104	26.784607
44.057266	154.472519
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116.049858	249.849258
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122.039803	331.654846
124.055565	660.844421
130.066452	55.927471
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133.074982	137.611649
135.048416	1459.602295
135.056213	112.168892
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138.071533	30.971514
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142.065384	349.841522
144.078049	60.439774
145.075302	107.755333
146.040863	109.91394
147.091843	65.815384
148.055893	3355.883057
149.051254	710.763
150.072021	378.590271
151.065872	1087.756348
151.081711	51.689785
152.049377	41.668354
153.082153	591.395142
154.06665	109.551659
156.067841	135.865631
161.062286	228.506348
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162.070465	788.0672
162.080185	69.001488
163.066254	1509.83606
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171.090912	165.015579
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177.045288	132.450439
177.083115	347.83667
179.059738	124.398491
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185.108078	80.288109
187.066422	187.434036
189.082794	734.825745
190.093826	179.378296
191.096573	1269.268311
191.117584	85.974281
195.05545	107.85289
195.09259	1690.763428
197.07132	296.548645
201.080322	48.716576
205.078201	88.888382
208.104187	48.809444
208.111954	52.025856
208.120407	63.897888
209.107498	640.278198
215.118622	419.234802
217.113602	246.517029
221.106445	126.109901
223.124161	79.072723
235.12355	1851.435425
238.09938	201.423935
241.098282	676.434448
244.138123	27.65802
249.122635	121.988304
249.128525	46.397411
249.138657	46.391304
250.099228	427.925873
252.11528	354.476593
252.121124	108.45974
253.100067	67.805244
278.130035	259.106842
294.159882	427.941895
295.895569	33.102047
296.139771	2162.777832
338.150818	1530.822021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215442
PEPMASS=462.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prulifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1
INCHI=InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
INCHIAUX=PWNMXPDKBYZCOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215442
SCANS=3959
56.054516	48.860474
69.037697	66.614799
70.068642	66.091942
79.023933	63.487694
82.066917	54.111103
96.082939	13.106526
113.021111	12.442877
138.090134	54.319374
139.04306	23.194975
164.04892	101.814682
169.085663	64.926537
191.010071	18.918137
191.060303	43.04948
192.073288	34.662601
218.082626	45.370197
332.082581	34.471279
332.089996	44.584705
360.135223	1719.517822
361.144745	53.706001
444.102753	997.939514
462.109222	18.567223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215443
PEPMASS=299.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215443
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196.07637	317.424713
198.091263	5033.289551
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299.211853	1199.307129
300.224915	30.901989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215444
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215444
SCANS=3961
165.052948	105.901596
278.156769	60.828789
522.244263	117.895729
579.26947	1417.137695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215445
PEPMASS=557.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
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INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215445
SCANS=3962
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653.482483	10.755651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215446
PEPMASS=383.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL136936 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BXLSCEOVEPCFSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215446
SCANS=3963
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205.151154	271.335144
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365.16452	80.674355
383.183136	65.603951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215447
PEPMASS=452.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215447
SCANS=3964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215449
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215449
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215450
PEPMASS=313.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215450
SCANS=3967
41.047813	62.330181
44.058002	71.952354
55.060249	3404.121338
55.067852	111.457405
72.048492	71.187355
83.087784	2662.903809
91.056839	70.70208
111.081795	36.870369
115.052124	24.823639
117.058723	45.313431
117.071205	186.200745
127.052513	47.501274
128.061203	121.826546
129.070709	273.290558
129.077682	34.295784
130.064819	101.660866
132.08078	1109.150513
138.955231	26.82489
141.069153	29.475872
144.080902	301.491516
146.095856	432.554932
158.097458	60.588383
173.106903	66.710037
174.09082	999.139893
175.125153	162.754959
203.118576	1731.247314
204.116928	145.869461
256.168732	123.729515
285.193909	88.036743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215452
PEPMASS=468.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z-Lvg-chn2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C
INCHI=InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
INCHIAUX=KRMMQWXJLDORCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215452
SCANS=3969
91.055862	74.582481
198.12352	33.434944
203.079575	26.383749
242.116409	41.964291
288.121582	38.739258
341.184387	285.752167
341.216248	10.570262
368.196259	251.941971
398.209442	16.421642
440.211578	98.453987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215453
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2
INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)
INCHIAUX=ORDHXXHTBUZRCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215453
SCANS=3970
43.027332	26.428938
153.070816	52.201469
165.070938	123.377625
179.073074	173.403122
193.088074	188.380814
208.111938	393.101135
288.0896	141.329773
289.086395	38.667477
289.097168	692.507507
364.121124	50.663532
368.136871	42.27314
375.110657	763.572449
383.156616	78.25679
389.126678	1524.942017
390.133789	2445.500732
405.156494	2799.124512
405.189728	19.065189
407.137543	851.112183
407.207428	14.464816
423.13916	60.897488
423.168365	24511.669922
423.193207	202.201096
423.249023	14.610092
424.54248	11.926453
425.159332	88.036995
426.263916	20.758863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215455
PEPMASS=372.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1133819-87-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
INCHI=InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
INCHIAUX=YAUMOGALQJYOJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215455
SCANS=3972
55.061062	89.204391
65.042778	65.705345
77.041443	459.364075
79.057625	49.403492
91.056175	1417.140015
97.064896	58.663925
106.042488	100.741318
107.050476	239.486679
107.086388	46.55471
119.049599	109.156235
121.065498	3118.318359
135.026749	98.802368
135.04361	97.293045
149.060165	378.225342
194.071243	38.762566
237.090851	690.642212
255.10199	97.811508
255.113861	18.63402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215456
PEPMASS=554.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REBASTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1
INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215456
SCANS=3973
57.075367	152.950195
77.040405	14.937984
170.070358	37.174152
184.086975	105.12709
211.098892	255.405121
229.03952	54.901188
237.076462	49.424698
262.099487	130.159424
267.156189	52.81369
267.160583	790.390076
267.172943	45.984371
270.067139	115.465767
288.076904	869.697449
288.088043	131.93335
293.139313	1054.753296
293.148407	117.517395
293.158783	23.996338
498.16568	64.89006
498.173462	24.462166
554.231018	1282.741699
554.266296	38.886436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215457
PEPMASS=391.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALFADOLONE (aDOLONE) ACETATE, BP STANDARD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
INCHI=InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3
INCHIAUX=QRJOQYLXZPQQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215457
SCANS=3974
43.026501	166.989792
55.060085	143.559753
67.057358	142.042343
77.042732	49.829704
79.057457	192.410843
81.035896	36.758991
81.073051	169.72316
83.087776	23.669411
87.045975	56.063564
91.056366	85.292831
93.071976	175.644714
95.087357	158.391449
99.081818	25.651979
101.061462	62.306763
105.070969	237.921524
107.087166	152.716309
109.066223	57.82835
109.101273	94.517349
111.083115	23.499535
119.087349	132.736298
121.066956	23.833889
123.08062	31.484344
131.085312	194.965805
133.101379	89.643082
135.080765	88.960045
135.117905	179.661697
143.085632	41.327747
145.103058	55.21331
147.080643	56.790352
147.116455	92.052704
149.132477	33.396511
155.08609	30.208778
157.101456	138.371277
159.079468	34.353081
159.116913	74.116173
161.096146	31.044807
163.111176	28.57188
169.101562	28.929077
171.116196	23.95439
173.098343	26.941185
175.1492	14.335618
183.118317	79.203369
185.097229	27.767399
187.109131	26.509371
188.150864	31.754986
193.100113	31.404865
197.133423	49.152428
199.147705	22.992653
201.128113	14.974512
205.122086	25.8188
209.132431	32.620216
211.151016	18.613642
220.126144	14.990949
224.15126	10.145116
225.164658	40.677818
227.13623	11.44359
227.176254	20.747154
235.152924	25.689724
239.142105	19.381506
251.181519	17.940355
253.195328	45.346695
257.154449	31.440105
267.174835	25.259245
267.208618	43.466011
277.192383	18.112671
278.19754	22.118206
295.200745	69.19738
295.207397	134.75592
313.217957	82.537163
331.225677	86.757614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215458
PEPMASS=464.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sipoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O
INCHI=InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)
INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215458
SCANS=3975
22.301161	76.298752
40.590031	64.47216
44.987457	3119.878174
44.996044	16.268084
46.34668	50.778214
46.983559	142.901123
70.99852	51026.570312
71.008842	483.992737
71.090454	19.033157
71.243279	141.420715
71.248581	78.778687
71.682312	37.061989
72.994301	880.878052
104.050957	12920.135742
105.047974	191.886444
109.04071	213.801437
120.086899	44.762119
128.05014	87.101273
140.049393	129.167694
147.025848	1444.331909
174.03743	159516.796875
174.053589	2188.541992
174.14476	12.258104
174.152313	22.385996
174.198059	52.000839
174.419205	233.219742
174.427567	311.560089
174.64743	33.433884
174.764435	43.824631
174.814117	59.004059
174.823166	31.36318
174.976715	39.783905
174.985336	38.951626
175.163895	25.845442
175.250931	86.767906
175.258194	17.262541
175.351578	30.803776
175.421906	12.186185
175.706421	14.90416
175.743576	12.401942
175.765884	24.579254
175.865845	36.405846
175.963669	63.299175
176.033936	3092.792725
176.327042	20.146633
177.068359	15.382774
193.085434	114.485565
280.077301	489.201752
281.086731	99.416344
362.222351	67.061249
379.212097	33.52784
391.236877	10.171624
463.266022	63.886936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215459
PEPMASS=449.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Karenitecin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O
INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3
INCHIAUX=POADTFBBIXOWFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215459
SCANS=3976
43.00864	116.834709
45.023586	200.889053
73.050476	2497.135742
219.090897	53.242126
233.108307	97.72377
318.130493	98.04081
318.138489	165.318268
320.165802	255.377579
320.173859	231.057541
348.166199	272.729401
363.150024	74.886055
377.203247	307.853851
389.170776	88.478638
392.155518	59.0
405.199249	4704.653809
405.229248	90.38456
407.192291	78.435905
421.193268	79.900299
449.189392	1968.214233
451.18457	146.148041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215461
PEPMASS=420.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215461
SCANS=3978
43.025555	58.5121
65.042885	96.026642
73.404442	36.948761
77.041756	491.400482
79.060661	75.524117
91.055916	3531.591797
91.567398	28.059244
94.042488	100.626984
97.065819	89.601265
103.055	188.173019
104.05024	577.015991
105.071236	185.917358
107.05011	290.562256
109.065437	36.08535
115.055359	532.435852
116.050262	534.845764
117.05864	2147.700439
117.070694	111.620872
119.050507	163.303284
119.087364	147.010864
120.057877	70.313789
121.064529	412.867218
126.078079	45.432667
132.044769	1126.479614
132.057816	59.02211
141.071518	103.845329
145.063599	152.404648
147.08017	225.431183
149.059311	396.866791
154.065094	1038.64978
154.073334	119.942833
155.086792	274.021606
165.069992	1215.380005
166.078094	60.247677
167.071869	721.24646
180.084839	183.897125
182.059769	10758.119141
182.079697	257.324554
182.097031	1431.571655
183.024216	19.203278
183.04274	57.36713
183.067642	32702.869141
183.083633	399.400177
183.137756	14.274143
183.206451	22.648878
184.01358	53.349396
184.034882	37.21814
184.062317	32.142418
184.158157	16.784342
185.733566	23.958658
191.071487	82.248436
196.075592	576.128906
208.07457	64.679756
209.083252	204.447372
210.091217	10717.374023
210.101578	145.613647
210.975449	25.556108
238.122986	186.830856
240.064392	167.799759
268.096405	67.448845
307.189575	58.656887
346.134949	66.745071
361.234497	83.744354
374.139038	52.789494
423.270264	83.596878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215462
PEPMASS=412.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215462
SCANS=3979
35.863308	11.0
42.557816	11.0
81.072655	99.0
192.027588	14.0
197.136566	157.0
246.892776	11.0
397.424744	11.0
412.225586	624.354309
413.288452	51.0
454.950531	12.0
555.168274	11.0
564.264404	11.0
570.984863	11.0
657.518127	11.0
891.257751	11.0
960.643921	11.0
1048.4198	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215463
PEPMASS=390.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215463
SCANS=3980
34.567539	109.0
41.047424	75.0
43.062679	479.0
46.074207	118.0
55.060482	926.512146
55.067291	69.0
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69.073891	1409.099976
69.087372	22.0
71.0896	137.0
72.04879	84.0
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84.894966	30.0
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97.10244	1607.649414
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100.956123	21.0
111.116882	301.0
111.12574	69.0
125.13739	107.0
125.480217	11.0
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133.103058	97.0
148.110031	113.0
159.084488	128.0
167.180069	85.0
196.08168	86.0
203.146729	17.0
245.156006	55.0
250.37973	11.0
291.190948	32.0
322.176239	65.0
362.412598	11.0
389.257538	59.0
389.310211	67.0
453.772095	11.0
465.584564	11.0
526.130798	11.0
560.881897	11.0
718.710205	12.0
760.341797	11.0
958.483643	11.0
1060.17041	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215464
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215464
SCANS=3981
43.016972	242.269775
45.032879	157.238861
55.017509	519.237
55.053913	255.142242
56.049625	382.507385
59.048996	2164.576904
60.043957	131.093613
67.054092	157.850754
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70.06501	1018.356018
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75.043571	358.748657
77.038383	263.222443
79.054657	303.567749
83.047783	157.401581
83.0858	380.980194
85.064201	986.936829
87.042351	129.892029
91.054352	874.047546
93.069954	1962.366211
94.065186	221.059555
95.048462	339.551239
96.081146	334.941315
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100.076767	227.07341
103.053368	214.896698
107.085487	1384.008667
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110.061363	400.647583
111.080612	495.691986
115.055397	481.128418
118.065247	341.742554
119.048126	337.556244
120.080215	1048.362183
121.064522	636.996765
123.080841	1542.954468
124.074654	182.900818
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126.091278	2014.547607
129.05426	749.234314
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131.048889	787.846619
135.044739	868.009521
135.079987	518.929871
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139.073715	157.675537
142.064697	293.931152
143.047256	249.177856
147.04509	161.221985
148.075073	318.612427
149.05835	886.425598
150.091156	9487.916992
153.068985	177.885788
153.091629	266.796844
156.054382	105.490898
157.064102	297.799652
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161.059677	640.585876
163.099762	120.889412
165.071106	341.595215
166.078369	191.421387
167.106674	204.961456
168.082123	148.684631
169.065674	206.563797
169.10141	104.896919
170.060074	287.022247
172.053925	194.856369
173.059631	806.614868
174.05603	310.553986
175.074722	143.683609
176.070633	3473.377686
181.065689	312.417389
183.080521	193.539932
185.05867	521.155151
187.078003	135.47995
191.069641	121.336662
191.085236	552.294861
195.080124	328.480865
195.115997	113.2472
196.083984	125.472427
197.060989	223.98938
197.095764	395.881287
199.075134	357.120056
200.071503	224.109756
208.085327	157.379654
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209.057281	157.139282
209.095993	164.39093
211.075287	443.629639
212.070755	269.298523
214.084671	393.335785
215.07077	987.369873
219.080246	226.098038
220.085007	173.151245
223.075668	950.059631
223.111603	980.35144
224.071503	173.60527
225.054382	126.913887
225.090363	486.171661
226.086197	2461.636719
227.094009	3996.072754
228.091248	102.315315
229.085037	1149.511841
229.109421	1615.218872
236.106155	285.508484
237.090103	540.595886
237.100983	124.627579
238.076614	132.737823
239.073593	286.534332
239.105667	155.262207
240.079208	543.199219
240.10228	1945.810669
240.140259	176.945724
242.080429	655.921204
243.101425	198.252747
249.091019	303.942261
250.099014	424.039825
251.090729	179.797913
251.106567	2663.867432
252.099716	137.814545
253.085068	1107.985229
255.092422	306.480927
255.101822	1140.22168
255.107849	126.307831
264.101624	150.560669
266.094269	240.235184
266.117432	4772.190918
266.134735	152.851547
268.097748	435.522766
270.113037	1146.999512
281.117828	1989.859619
283.120331	844.353333
284.127686	4712.084473
296.126862	477.408569
298.14389	70406.945312
298.16449	1081.471802
316.140747	123.912163
316.15448	4597.618652
472.23526	444.020508
528.264465	147.184418
546.269775	19717.041016
547.247314	176.78392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215466
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215466
SCANS=3983
38.473431	13.080831
41.252213	17.810791
42.032986	1006.714905
43.019581	20.99365
55.017448	294.737579
56.048466	66.075104
58.06472	87.633705
70.046761	44.016914
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84.861252	50.480957
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91.052628	28.929834
97.075119	34.382259
97.081345	71.261604
98.084038	3151.053223
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103.05423	64.794678
105.068939	31.060667
111.091667	147.720184
113.091843	21.481421
113.107361	21832.714844
113.117477	96.00219
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114.103325	63.37883
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115.054848	112.1297
117.069878	597.968872
131.04837	128.058899
136.021469	31.814226
152.016602	261.734772
211.133133	10.481388
214.069702	63.607998
268.077087	113.931915
368.17746	396.368835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215467
PEPMASS=299.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143918-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2
INCHI=InChI=1S/C19H26N2O/c1-3-12-21(13-4-2)16-9-8-15-6-5-7-17(18(15)14-16)19-10-11-20-22-19/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3
INCHIAUX=OAPKLRKDZATNCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215467
SCANS=3984
39.022141	62.081135
41.038166	328.815063
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43.053421	287.546387
55.017673	363.481384
60.080482	931.882568
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68.013153	4002.221191
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100.111671	120.444229
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102.139603	14.347899
103.05439	219.345108
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127.054092	1909.443359
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130.06546	439.389221
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131.04837	133.825928
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140.049744	410.639618
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141.070435	709.754639
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152.073685	50.630447
153.055786	42.110615
153.069611	5305.758789
153.087463	121.878197
154.06546	1058.160522
155.048843	388.04007
155.06076	681.234009
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168.082901	204.422104
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170.06015	832.242065
170.096512	911.967896
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178.06601	127.463409
180.080414	3021.686279
180.094009	136.669113
181.06488	3558.475342
181.407593	15.725209
182.058807	115.727081
183.067886	2774.080322
196.074615	268.836182
198.091583	6417.713379
299.213409	749.942139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215468
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215468
SCANS=3985
37.007206	67.686455
41.037487	492.276154
42.032902	2046.503906
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44.049046	125.806976
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55.053818	107.934029
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115.063095	44.822601
115.077103	15.974927
115.401199	48.508224
115.467789	16.256353
251.116348	214.464996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215469
PEPMASS=346.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69121-82-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1
INCHI=InChI=1S/C21H28ClNO/c1-20(2,3)16-11-15(13-23-21(4,5)6)19(24)18(12-16)14-7-9-17(22)10-8-14/h7-12,23-24H,13H2,1-6H3
INCHIAUX=QXEUTSONLCRQHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215469
SCANS=3986
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244.05928	72.55291
245.109406	215.195724
258.081573	276.64801
272.967407	29.682959
273.103638	30136.164062
273.124207	128.957687
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273.972626	12.594043
274.118256	91.268951
274.124939	48.116791
274.266693	36.452427
274.58902	13.661079
274.612152	18.885475
274.824219	19.945818
275.12149	36.569935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215470
PEPMASS=464.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sipoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O
INCHI=InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)
INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215470
SCANS=3987
44.978615	2323.226074
70.994621	29368.496094
71.822304	35.884048
72.990227	521.845642
97.064659	107.876999
104.049271	7210.841797
104.656044	26.981422
147.027054	472.120453
151.047668	83.484947
151.111908	50.197311
173.951401	121.011528
173.968155	51.190262
174.03743	78550.742188
174.053391	657.373413
174.419357	92.700836
174.427582	68.589363
174.434555	23.399103
174.682251	36.809738
175.134888	28.809738
175.361694	27.55221
175.760315	11.085842
176.032166	1954.370239
280.077484	347.550659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215471
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
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INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215471
SCANS=3988
37.006031	89.078918
39.021946	1071.574707
41.02504	103.609154
41.038017	1427.568115
42.033009	1417.283203
43.016708	54.798454
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80.024529	75.071518
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81.056755	322.640015
81.071388	380.730499
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84.080956	5723.822266
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100.075493	951.880005
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102.100601	62.805202
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123.044113	6058.401855
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128.049072	115.373329
129.069611	728.047302
130.030045	95.811234
130.063995	174.92749
131.049332	675.635132
132.044449	435.553009
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136.075653	68.1866
137.059738	1283.571411
144.043961	850.642517
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148.075302	123.483986
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150.091904	186.914337
154.06575	734.425171
155.058899	83.87899
156.045212	112.127777
156.081024	97.809898
157.06517	281.598297
160.039352	398.496948
162.054855	5513.958984
163.073746	175.350723
164.083191	2791.986328
165.113205	50.098003
172.075974	1021.85144
173.058319	161.055115
174.056168	321.639771
176.105606	149.444656
180.102066	1087.588379
182.060242	743.983154
182.117584	180.69754
186.05574	142.575058
188.072891	215.042419
194.118195	3231.186279
199.06076	121.336746
200.070908	4349.952637
202.086914	98.459557
204.064713	92.159798
208.132126	101.133987
210.093231	110.636497
218.081085	3748.324951
218.105423	55.527588
220.133286	555.269714
222.148544	4537.454102
222.167023	76.166473
224.132156	117.84436
235.106491	280.595001
238.143661	4727.60791
238.157913	90.192307
239.118103	101.394836
254.138596	145.304214
254.146408	50.835297
257.128601	161.657135
275.138916	2420.722168
381.181183	61.337894
399.191376	1841.747437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215472
PEPMASS=530.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215472
SCANS=3989
42.03331	230.503235
70.064934	3985.136719
70.071053	85.220169
70.89579	14.801413
84.079865	175.951508
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100.098198	87.862411
113.107346	6349.195801
113.117966	133.852661
139.125671	59.172974
141.11647	26.63122
141.138733	10500.628906
141.152893	77.872414
142.135422	126.227165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215473
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215473
SCANS=3990
43.017139	99.839485
45.032928	367.72464
56.049072	2826.573975
60.044094	171.332001
77.038177	238.731339
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233.104004	36.182541
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238.104416	96.435509
241.100342	527.838196
246.126312	63.427425
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250.099915	235.864594
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252.116287	396.783051
294.161469	465.225555
296.141327	1938.494873
338.150482	2031.291992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215475
PEPMASS=462.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prulifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1
INCHI=InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
INCHIAUX=PWNMXPDKBYZCOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215475
SCANS=3992
44.04636	20.85915
56.048904	36.943005
69.034187	28.623959
70.065521	55.205677
83.06131	35.038074
93.06665	28.859863
95.049644	23.647446
122.062157	37.65115
138.093033	56.590401
164.051346	60.865566
178.0681	23.930405
191.063782	32.242832
289.045349	37.173332
314.132172	10.967246
360.135498	1136.493286
444.103302	667.537048
463.192871	19.507114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215476
PEPMASS=557.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215476
SCANS=3993
25.113914	25.741354
53.039692	47.387707
66.046234	137.775131
70.030228	31.99165
77.038803	745.113586
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81.069481	120.836761
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105.045731	51.384182
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111.091812	65.849747
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137.059906	2656.143066
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138.112137	30.763556
155.070343	125.314583
164.985397	28.999729
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277.917114	10.837925
278.170746	75.541153
278.234131	12.27627
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557.268433	19.895161
557.288513	887.383423
558.296143	55.347004
559.288391	27.231117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215477
PEPMASS=579.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215477
SCANS=3994
43.024574	21.44747
165.054138	165.577988
277.157349	121.718834
427.19223	30.903576
579.267639	1120.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215478
PEPMASS=383.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL136936 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
INCHI=InChI=1S/C22H26N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16,20,25H,10-15H2,1H3
INCHIAUX=BXLSCEOVEPCFSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215478
SCANS=3995
42.033089	2035.734009
44.048035	176.268997
56.049103	580.112183
65.039436	310.577271
70.064812	19830.865234
70.074203	138.769928
70.807495	16.176773
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72.0811	408.593872
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105.057671	77.974396
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106.064751	1730.730713
107.049599	861.752991
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116.048569	72.396317
117.058571	299.860382
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120.045036	391.811798
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131.046982	89.834541
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132.044373	200.624603
132.081451	232.789551
133.056442	240.243317
134.059875	4973.724609
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143.07196	49.039803
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162.091446	6244.714844
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173.106003	143.139099
174.091873	520.61969
174.11554	430.224792
175.086716	1781.350952
175.098679	99.256271
176.08519	71.869873
176.106842	63.795937
177.101898	1533.428223
189.10202	423.178833
190.110367	17162.5
190.127701	79.917564
191.018661	31.419548
205.072906	57.951553
205.133636	22628.648438
205.152817	270.334381
205.446472	13.478109
205.549118	28.949453
206.467117	43.549072
365.16687	76.84655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215479
PEPMASS=452.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12
INCHI=InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3
INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215479
SCANS=3996
39.021835	226.335205
41.037773	309.109863
55.017548	57.888088
57.043728	53.927593
68.048332	28.896961
69.03347	2349.300049
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80.049126	171.647324
84.044136	61.993649
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91.055969	50.835667
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96.056816	41.735699
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108.055626	119.03894
109.050163	89.245476
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121.009727	46.287685
126.037918	157.790054
136.019989	44.530865
138.012024	89.514351
138.036987	533.953003
152.051834	45.108059
218.072006	99.858238
220.071304	39.77248
224.053162	110.736938
230.07486	55.466846
237.058655	24.222689
246.011185	47.988754
247.077667	108.390076
247.101181	378.349426
248.026627	33.529041
250.026855	39.655666
258.012421	49.128742
260.033234	42.860512
261.01004	33.126026
261.036896	62.10149
262.026001	35.842533
262.122314	148.683243
264.057678	103.560631
272.028778	80.485497
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273.020996	35.146645
273.089935	161.378922
275.038239	242.349442
275.048187	37.208973
278.074738	34.2635
280.075714	33.207928
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287.038574	28.15604
287.128845	92.02401
290.077667	28.173141
297.088562	46.786354
297.092529	66.389946
299.10553	148.367798
299.119812	31.21291
301.055695	177.559311
301.062073	37.950333
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302.139587	52.169014
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305.100281	24.797129
307.103973	82.146378
309.09137	94.572128
314.14032	42.261692
315.045746	162.302567
315.083252	45.365891
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320.107361	64.335457
321.088715	66.811104
323.083771	49.283298
323.105988	150.659653
327.074432	48.387196
328.055481	68.054031
330.088043	39.623669
331.100494	190.007202
333.095123	149.075745
334.09137	38.329266
338.050751	181.757675
339.04953	41.972153
340.053741	317.509003
340.068756	130.645844
342.145142	21.546452
343.079041	231.830292
348.126923	152.01445
350.05368	40.70903
350.106689	103.891991
350.118469	509.954834
353.123688	57.719048
355.078583	968.558899
356.097168	40.176697
356.626312	44.209225
357.075745	146.28418
358.097229	55.425785
363.123474	54.56065
366.059418	76.373169
366.070648	184.251343
367.064453	177.266602
367.077271	974.68103
368.064026	115.532265
369.057739	40.284698
369.079895	826.548035
371.07547	82.03244
375.127808	68.13604
377.115936	93.005928
379.076843	86.86734
381.09375	147.435379
384.104706	1346.895508
384.117096	31.677469
384.12265	40.014549
385.095337	45.7113
385.111908	46.017063
394.080048	50.824066
394.087769	39.303127
399.119476	59.965057
399.12915	113.989517
400.13562	2286.015137
402.134216	77.193947
409.077087	81.128975
409.087372	88.600578
410.095123	381.062103
411.08374	24.700161
416.149475	43.652927
418.14389	62.316902
419.145782	140.401932
422.078888	62.629452
424.101624	31.577383
434.100128	53.810894
435.105408	2234.496094
436.102783	213.099304
437.104828	1106.081177
438.100159	57.644882
452.130981	3866.818115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215480
PEPMASS=414.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215480
SCANS=3997
42.033424	137.0
44.012402	118.0
65.038582	1489.0
65.048836	127.0
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91.063828	216.399994
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91.712906	55.0
91.776085	65.0
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104.050735	138.0
106.050041	112.0
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117.059807	83.0
117.07	169.0
123.054405	311.0
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130.064987	839.0
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150.250809	90.0
155.059265	114.0
156.070068	68.0
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168.082169	176.0
170.068054	87.0
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174.075134	143.0
177.245392	80.0
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183.05072	146.0
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206.101166	88.0
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219.093292	79.0
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250.121368	724.0
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265.136841	68.0
275.08728	81.0
278.107361	95.0
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279.123688	528.0
280.130127	1700.01123
281.128265	110.100357
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293.123688	113.0
293.137146	119.0
293.145203	82.0
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314.166718	93.0
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323.138306	387.0
325.148621	90.0
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336.155029	79.0
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342.127716	36.0
345.307404	47.0
367.156128	370.0
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371.18631	5893.761719
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384.180145	783.0
397.017792	120.0
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397.215179	40.714287
398.197601	117.444443
414.191772	1562.905884
414.214996	87.304878
417.269989	39.0
417.96759	55.009804
1091.087646	93.0
1168.622314	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215481
PEPMASS=436.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215481
SCANS=3998
43.017162	51.019131
43.554806	14.437328
79.02124	76.325119
97.066116	54.088474
131.085678	19.46073
436.182129	75.397583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215482
PEPMASS=313.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215482
SCANS=3999
39.02116	119.826096
55.053967	1271.0896
83.08519	1462.953979
132.080902	648.443054
146.095474	299.826904
174.09201	441.13031
203.117859	537.707153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215483
PEPMASS=468.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z-Lvg-chn2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C
INCHI=InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
INCHIAUX=KRMMQWXJLDORCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215483
SCANS=4000
91.05471	236.681198
123.119446	12.812881
341.181671	214.023941
341.187714	46.271927
341.197021	30.692226
368.195892	216.718658
368.207184	29.895687
440.21933	147.81868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215484
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2
INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)
INCHIAUX=ORDHXXHTBUZRCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215484
SCANS=4001
165.068802	230.209534
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208.11319	267.408081
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423.192322	118.170952
423.250397	31.788019
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426.389069	13.345069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215485
PEPMASS=372.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1133819-87-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
INCHI=InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
INCHIAUX=YAUMOGALQJYOJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215485
SCANS=4002
43.017658	71.320236
46.067154	20.705494
65.038704	64.356445
77.038139	230.271652
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121.082909	61.72702
134.035828	56.451748
147.043442	44.625221
149.061554	261.225555
194.070801	80.244423
222.066345	63.808617
237.079697	55.149715
237.091873	585.552429
249.091141	60.602463
251.105881	16.52002
255.101364	95.140984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215486
PEPMASS=554.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REBASTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1
INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215486
SCANS=4003
37.005894	16.191799
38.685905	17.179647
57.069923	165.474533
123.079788	20.117939
144.066574	37.191498
170.071106	24.910513
184.083847	56.596275
211.098007	343.511627
229.04213	87.706566
237.077667	73.573135
244.087402	26.239214
262.093567	33.618507
262.098236	213.632462
267.159943	575.924072
267.165955	78.998985
268.165741	35.248661
270.06601	186.477158
288.067993	48.211506
288.077179	955.261597
288.08374	18.771379
289.0737	17.142307
293.139709	880.12323
293.15033	85.410782
294.135132	55.404118
523.193604	12.837069
554.230652	1429.33374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215487
PEPMASS=391.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALFADOLONE (aDOLONE) ACETATE, BP STANDARD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
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INCHIAUX=QRJOQYLXZPQQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215487
SCANS=4004
41.039528	45.601547
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101.061035	109.331856
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107.092751	32.187332
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117.066559	23.823019
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121.102188	55.042789
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133.10112	87.117531
135.080399	72.267975
135.115631	105.066322
143.084305	32.043289
144.092224	64.167809
145.099854	145.284012
146.071854	20.179056
147.11795	116.351639
149.097229	61.526802
154.07515	10.251773
157.100815	59.001545
159.116104	215.464371
167.084274	53.693409
170.106415	34.205524
171.115601	50.384056
173.097092	95.845818
173.132599	36.786518
175.11142	21.13674
183.116592	46.169918
185.133881	31.912222
187.113495	47.84906
189.12645	62.269619
191.143646	21.996586
195.113098	16.417337
197.133026	37.376877
203.107407	38.898788
209.132477	29.791937
211.149368	21.512033
213.127304	56.127346
221.135162	25.022957
225.161163	34.799675
227.179367	90.828247
229.157135	29.54126
231.13913	61.204124
233.131912	11.578645
243.175537	47.281803
245.149948	23.339598
253.191498	79.921822
255.173843	39.894447
267.205841	37.792404
277.194427	49.81604
295.207123	267.167542
300.170349	24.945704
313.216003	197.2229
331.221619	27.500488
331.232422	60.419613
345.205811	53.669853
349.236206	33.822895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215488
PEPMASS=449.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Karenitecin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O
INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3
INCHIAUX=POADTFBBIXOWFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215488
SCANS=4005
40.288166	11.0
42.556431	11.0
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320.171844	779.397156
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365.162506	63.0
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387.153229	81.0
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389.169922	254.0
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403.187805	61.0
405.066437	66.0
405.19931	6480.002441
405.226562	148.0
406.642151	56.0
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407.32019	53.0
407.665771	34.0
407.745056	37.0
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408.598633	32.0
419.464111	11.0
420.148743	490.686371
422.138214	145.0
422.180176	76.0
448.830719	21.0
449.189392	2868.89502
449.207275	205.405792
449.260071	29.0
449.489777	24.0
450.382629	40.0
450.469299	58.0
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452.10083	25.0
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477.233063	11.0
510.12915	11.0
596.328979	20.0
601.032593	11.0
611.473694	11.0
683.513733	43.0
693.740479	23.0
716.904236	11.0
832.761658	11.0
951.662598	11.0
952.457275	11.0
1055.286133	11.0
1080.535889	11.0
1099.471069	11.0
1179.594482	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215489
PEPMASS=442.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215489
SCANS=4006
22.42053	11.0
33.750031	11.0
50.726753	11.0
73.02697	11.0
81.674942	44.0
94.504402	11.0
129.873764	11.0
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152.682449	11.0
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270.40802	11.0
288.628937	11.0
357.57309	11.0
368.127319	109.0
442.165558	218.0
444.085175	39.0
581.480164	11.0
735.083435	11.0
833.32373	11.0
922.529114	11.0
1056.898926	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215490
PEPMASS=420.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215490
SCANS=4007
43.017574	140.562164
91.054291	2769.108398
104.049446	314.429718
116.049118	103.208107
117.056976	1527.386719
119.050621	420.983765
132.044754	1445.746704
145.064636	303.454041
149.060104	249.921616
153.069199	81.445946
154.065552	603.978394
165.070892	1328.664795
167.07283	959.917664
182.05957	8740.148438
182.096909	1708.521729
183.06778	25300.380859
195.06813	212.778381
196.075348	412.186493
210.091553	9466.305664
218.46373	10.840541
259.872009	10.159459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215491
PEPMASS=412.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215491
SCANS=4008
20.551025	11.0
24.389971	11.0
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42.893177	11.0
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59.059772	91.0
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871.582214	11.0
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1016.107971	11.0
1244.364502	11.0
1248.711548	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215492
PEPMASS=390.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215492
SCANS=4009
41.037682	215.880264
43.053253	232.442322
55.053982	1831.533081
69.069626	2085.699951
71.085602	236.983521
83.085915	906.872437
85.101486	183.365799
97.101578	1343.533081
111.116699	358.867798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215493
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215493
SCANS=4010
37.008198	174.716019
39.023743	674.254211
41.039078	1743.927124
42.034588	1440.140381
42.038265	98.075371
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51.022797	70.705048
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55.054558	318.199951
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58.06554	3683.647217
65.038925	1372.36438
67.054016	449.514954
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69.057686	92.862625
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127.053612	214.728928
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180.1017	865.478271
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182.059875	293.784912
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183.041962	57.006657
188.070007	226.128464
194.117905	2919.456787
198.053482	47.896027
199.083954	63.430073
200.070465	4513.890625
200.085403	87.659187
204.068237	69.243996
208.133896	235.428528
216.066864	76.949165
217.099243	90.506966
218.07164	78.334267
218.081116	3421.584717
220.134003	288.994446
222.149017	4748.712402
222.167023	59.628113
224.126907	142.938721
235.107864	363.163605
236.128052	107.521881
238.144073	5194.469727
238.178207	56.043079
239.119049	109.449715
254.13681	144.480118
257.131195	141.705704
261.127502	74.603027
275.139587	1958.108521
399.191956	1760.857544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215494
PEPMASS=530.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215494
SCANS=4011
38.960934	10.537678
42.033787	91.236259
70.065224	7538.583984
70.076714	146.018219
98.084297	824.369995
98.096275	578.474365
113.068893	65.38295
113.107445	10844.977539
113.115631	311.231537
114.105049	176.425568
141.121307	50.863495
141.138702	20185.998047
141.150711	387.035919
142.554245	54.914452
503.454468	10.462322
1113.729736	10.537678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215495
PEPMASS=334.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1059615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(=Cc2cc3c(-c4ccncc4)ccnc3cc2)S1
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INCHIAUX=QDITZBLZQQZVEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215495
SCANS=4012
192.080368	84.310631
231.092941	123.288673
263.063416	4844.622559
264.060791	133.253311
334.066925	418.161407
335.063324	61.267895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215496
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215496
SCANS=4013
42.034161	1354.680298
55.01786	238.0
70.065323	46490.007812
70.071587	176.46228
70.075684	378.951538
70.308868	56.021782
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71.061096	175.440491
82.065971	397.622406
97.075462	99.139572
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113.1073	30078.771484
113.117058	130.716019
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114.368599	11.514724
115.057144	318.453369
117.070068	912.634094
212.05423	97.102455
214.068436	355.687744
268.078674	134.375153
368.178375	394.594177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215497
PEPMASS=299.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143918-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2
INCHI=InChI=1S/C19H26N2O/c1-3-12-21(13-4-2)16-9-8-15-6-5-7-17(18(15)14-16)19-10-11-20-22-19/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3
INCHIAUX=OAPKLRKDZATNCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215497
SCANS=4014
41.03899	227.417496
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55.017914	274.64328
58.065094	97.602234
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68.013458	3608.330322
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77.03833	203.33519
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91.054413	1188.10022
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100.112785	118.602524
102.045204	57.000916
102.127754	3496.104248
102.140419	18.666445
103.05426	291.282257
115.05442	1621.824585
116.048729	54.968235
116.062386	156.894165
117.068199	375.601105
127.053879	2579.501953
128.050491	367.589325
128.061722	9936.424805
129.079163	112.820015
130.065689	348.164917
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131.050308	102.085503
131.084717	828.348022
131.09227	88.348938
131.531631	18.897886
133.06488	40.590527
139.052551	32.689091
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140.061981	315.101501
140.068573	94.035538
141.06839	386.833496
142.076736	122.596657
143.047928	61.351402
143.072983	230.986328
143.085678	4727.37207
143.094101	72.754219
145.065826	593.566833
147.08165	115.608826
151.053131	505.246185
152.047363	146.528519
152.061859	2247.76123
152.071411	66.411293
152.97644	24.923515
153.070129	4842.67627
154.064682	1443.040405
155.049637	346.893127
155.059982	458.473724
155.084549	262.16333
156.043594	370.164032
156.082031	262.988617
157.064896	2523.726074
158.059723	243.420029
168.080185	133.648834
169.063492	100.780136
170.059357	1029.80603
170.071854	131.292618
170.096588	726.327087
171.080078	1981.062744
179.059967	77.859734
179.070343	71.751595
180.0802	2723.961182
181.06424	3945.749756
181.076859	75.938606
182.074142	160.105087
183.067856	2520.567383
183.078995	49.839756
196.075928	444.016266
198.09108	5719.07959
299.210999	1432.651733
299.226013	110.369278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215498
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215498
SCANS=4015
37.968143	33.574261
39.023926	100.675102
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42.034248	2287.099854
43.054775	306.254791
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54.033989	130.123428
55.041908	84.422043
56.049824	326.393494
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58.065281	589.121155
62.718555	37.395809
67.05394	97.786285
68.049637	739.619202
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72.044113	195.559387
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84.091667	88.78476
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85.052124	154.630997
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112.075645	111.484894
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114.060532	60.322208
114.073769	99.927437
114.078201	36.885822
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114.104179	1322.046631
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114.191322	35.981388
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114.85038	22.435415
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251.116943	85.112808
337.176056	13.217899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215499
PEPMASS=346.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69121-82-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1
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INCHIAUX=QXEUTSONLCRQHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215499
SCANS=4016
38.016117	70.525574
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274.413239	13.317276
274.917877	18.833166
275.087982	157.00975
277.116516	21.686255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215500
PEPMASS=546.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
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INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215500
SCANS=4017
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528.259766	200.620865
546.270874	27724.462891
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215502
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
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INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215502
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126.06765	46.342224
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131.06015	356.69339
131.074051	32.745724
133.455292	32.043133
134.039642	143.093307
135.047592	2351.036377
135.06691	114.004128
137.063492	1039.802368
137.073746	155.855316
139.066162	374.209717
142.066635	188.687302
143.059875	200.127594
144.080811	62.570404
146.039978	158.536957
148.055679	3844.546387
149.048386	389.557068
149.054565	269.997375
149.070602	23.374695
150.070999	706.529724
151.067078	1277.614746
153.055908	11.608353
153.083344	559.539673
154.06543	75.33989
157.074875	310.327881
161.058472	49.538944
161.064514	238.056107
161.094254	34.132732
162.058701	156.291443
162.071655	1328.580078
163.06723	2116.490479
163.080032	42.063354
164.075546	87.94783
164.086426	116.894516
165.081207	1266.317139
167.098907	60.939587
168.069168	73.838211
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171.092331	158.935486
172.055252	141.533539
174.057846	736.850159
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176.073654	272.636566
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177.082047	936.162598
179.059723	19.219667
179.066025	28.039087
179.096451	482.774597
180.091324	45.353493
181.077057	128.743408
181.088913	363.51828
185.107758	171.301849
187.064453	185.931808
189.082001	1426.496216
191.097153	1868.293335
191.117615	29.571207
192.095932	68.308472
193.084427	65.489288
195.054565	106.171654
195.060806	114.866226
195.091934	2588.071289
197.070694	253.486801
201.076782	83.245117
205.077209	120.748169
209.107834	855.558472
215.115891	443.610748
217.113617	363.633209
218.095444	45.308624
221.104034	175.303955
222.103317	466.092682
222.110626	117.803337
223.088531	103.538368
223.119843	125.442001
223.12677	251.395584
232.089157	44.27483
233.111435	60.959225
234.102386	61.08778
235.123123	2782.006592
235.138275	60.928299
238.095947	177.692001
241.098465	990.751953
241.111237	47.720421
244.143845	169.089844
247.12825	30.320534
249.127441	427.321808
250.09874	329.523621
252.116333	775.223999
278.132446	244.682312
279.114075	206.288101
294.124969	120.109184
294.161865	818.463562
296.141327	2626.345703
296.156036	32.028595
297.135162	72.208313
338.150482	2351.546387
338.16922	31.123713
338.959167	17.227503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215503
PEPMASS=462.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prulifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1
INCHI=InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
INCHIAUX=PWNMXPDKBYZCOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215503
SCANS=4020
56.050365	53.47929
67.054924	55.685627
69.0345	93.017952
70.06501	84.17617
82.064278	37.530979
93.072815	94.04039
95.048912	35.721363
112.073959	68.094315
113.058891	38.378296
136.053955	54.591034
138.089386	57.525375
164.048462	188.477707
177.058533	87.422211
191.061264	25.924942
205.075806	95.91188
246.103836	45.567635
360.135681	2480.000732
444.102631	1000.794617
462.105957	35.805447
462.1203	33.530224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215504
PEPMASS=557.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215504
SCANS=4021
22.21295	11.0
33.38797	11.0
39.472374	11.0
57.893082	77.0
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107.745453	11.0
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121.466072	11.0
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159.907898	11.0
161.109695	14.0
165.054794	6511.708008
165.072327	37.0
166.140015	14.0
166.462036	41.0
166.853348	13.0
174.269821	11.0
179.508514	11.0
180.908463	11.0
224.089401	11.0
234.111404	107.0
234.13063	110.0
238.884094	11.0
277.141571	158.0
277.155151	6433.0
277.214783	64.0
278.232971	53.0
278.52121	26.0
278.581512	49.0
278.594604	69.0
278.883057	12.0
279.544403	11.0
287.403259	12.0
303.929474	11.0
309.132019	14.0
309.159637	71.0
342.843018	11.0
447.198547	11.0
502.693542	11.0
510.640869	11.0
516.677979	11.0
535.583496	11.0
537.460693	11.0
557.285828	306.0
677.481201	11.0
782.815735	11.0
838.981567	11.0
855.255127	11.0
865.352966	11.0
943.226746	11.0
966.737	11.0
1039.38916	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215505
PEPMASS=579.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215505
SCANS=4022
137.058884	56.50795
165.054276	201.405029
522.249756	55.340145
579.269775	1375.302124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215506
PEPMASS=383.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL136936 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
INCHI=InChI=1S/C22H26N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16,20,25H,10-15H2,1H3
INCHIAUX=BXLSCEOVEPCFSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215506
SCANS=4023
42.034473	1684.607666
44.050106	404.829041
56.049904	599.192566
60.032452	42.463795
67.042274	139.832291
68.050049	298.414276
70.065125	18042.927734
70.073997	86.633606
70.077408	40.230408
71.060173	85.280815
72.0812	450.341797
77.038857	485.31076
79.054588	709.211243
80.049255	78.824677
82.065475	1410.065186
82.078049	54.466541
83.060707	130.307663
91.054359	282.159912
93.033844	229.847336
93.059174	76.368294
93.070625	123.74157
94.06488	75.207886
97.075951	512.855774
98.083778	1206.689941
105.07016	294.719574
106.065079	1262.899292
107.049034	834.635742
108.056015	35.480785
116.049095	140.933456
117.057793	384.557281
120.044235	325.317871
121.064796	1394.511353
122.771248	11.372203
130.065399	309.227753
131.059921	454.171844
132.043716	356.822296
134.059601	4396.06543
134.095627	285.444061
135.025101	92.088661
135.081131	375.183502
142.064224	84.210251
144.081421	150.143463
145.077591	284.723816
146.058578	220.156921
146.08342	1083.787964
147.02562	127.901878
147.067795	623.719116
150.092224	125.291771
158.059723	160.620621
159.090546	379.682129
162.079605	321.802673
162.090897	6312.396484
173.107193	32.47578
174.090897	362.686188
174.113846	339.933044
175.085556	997.203735
175.094101	223.122116
176.102615	60.893494
177.101257	1594.773682
189.101547	487.978729
190.109146	15078.058594
190.131134	86.681046
190.158142	25.869883
190.168579	37.565407
190.626175	19.908447
190.970428	23.829426
203.116531	181.160843
205.132828	24829.011719
205.150528	87.605797
205.232208	13.441639
205.548904	12.608444
206.124374	52.60881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215507
PEPMASS=452.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12
INCHI=InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3
INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215507
SCANS=4024
41.039406	165.0
48.42329	134.0
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245.082367	92.0
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323.09964	198.0
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346.116577	70.0
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355.079956	76.0
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400.008881	43.0
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435.088959	112.0
435.108643	72.0
436.436493	11.0
442.732574	11.0
452.130219	347.0
453.397614	11.0
465.476349	11.0
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519.16571	11.0
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630.906128	11.0
654.476318	11.0
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728.036133	11.0
733.334534	11.0
755.566101	11.0
767.128235	11.0
790.215637	11.0
817.32312	11.0
829.563904	11.0
865.260559	20.0
868.071777	11.0
930.76532	11.0
1093.651733	11.0
1184.510742	11.0
1192.35083	11.0
1205.773315	11.0
1208.043091	11.0
1284.910889	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215508
PEPMASS=436.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215508
SCANS=4025
55.054882	74.151497
97.100388	36.199284
99.04361	50.092957
436.157623	36.589718
436.175507	100.068481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215509
PEPMASS=414.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215509
SCANS=4026
53.038811	78.248924
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106.051147	70.385155
106.065262	581.641968
122.071243	108.799065
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128.063156	116.856255
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130.065414	634.628601
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150.063019	28.245794
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280.132263	3763.256592
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384.18219	1200.571899
397.165436	13481.646484
397.183563	96.699997
398.200134	48.174873
414.192657	2505.311279
414.21701	48.267899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215510
PEPMASS=313.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215510
SCANS=4027
39.023487	149.783768
41.03812	89.679985
53.038815	91.557205
54.033215	63.854801
55.054649	5380.464355
55.060318	53.963772
55.09164	11.846498
72.044891	410.921295
83.085762	5049.29541
83.103226	82.425354
91.054634	136.307297
105.071129	116.803398
117.056511	73.009018
117.069641	456.681641
128.062286	99.152809
129.070114	528.628723
129.168411	22.451504
130.066391	201.653412
132.080673	2664.082275
132.090683	69.028625
144.081406	292.8526
146.096375	1049.841187
158.095169	135.118149
174.091293	1434.51001
175.121246	198.819778
175.130051	25.919256
203.116791	3455.691162
256.170563	146.255356
271.19342	19.729483
285.189575	46.610531
285.197205	65.253464
313.191681	41.746964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215511
PEPMASS=468.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z-Lvg-chn2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C
INCHI=InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
INCHIAUX=KRMMQWXJLDORCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215511
SCANS=4028
91.054451	236.488159
242.116364	36.879253
271.142365	18.682077
288.117279	14.736062
332.163361	49.008514
341.182892	359.920929
368.193634	379.492767
398.207428	128.880386
440.213623	266.811127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215512
PEPMASS=423.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2
INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)
INCHIAUX=ORDHXXHTBUZRCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215512
SCANS=4029
43.017479	12.140306
65.038162	53.216328
128.060242	45.238724
152.06218	30.558201
165.069351	159.027634
166.078186	230.867401
167.086319	52.164505
168.076645	66.101257
178.044647	59.330788
179.070999	127.64566
180.082077	42.915222
181.101639	235.976837
192.080261	143.82988
193.088242	620.027649
206.097031	10.284825
208.106079	49.80489
208.112152	450.848969
231.091476	44.926422
246.11293	29.692291
288.084625	85.901703
288.090942	82.065369
289.094971	937.478271
289.116608	28.068266
363.10968	32.422527
363.14917	85.034798
365.118256	39.14151
365.146149	59.15519
366.1297	40.548016
368.131592	176.944565
375.108551	961.353882
380.11795	36.810307
383.156616	248.167038
383.163269	18.191542
384.157074	58.232021
384.165222	42.613251
385.151642	82.138451
389.125671	3071.9729
390.133484	4712.226562
390.157043	20.652006
403.138245	12.70427
405.133698	13.506067
405.157379	6034.211426
405.187256	61.769863
406.177765	85.336151
407.137115	1644.318848
409.152222	61.084179
421.15683	28.795065
422.160797	22.0488
422.995544	14.928782
423.125702	41.765835
423.139984	112.692421
423.151947	67.797531
423.167847	51521.558594
423.192474	340.74173
423.400116	29.08189
424.108398	60.699455
424.141296	33.9814
424.147583	21.164995
424.237335	20.015888
424.249146	13.059984
424.290436	24.452707
424.30835	37.042423
424.319214	14.498065
424.455505	19.065283
424.512024	10.429097
424.532776	25.103222
424.688232	27.350889
424.731079	13.680456
424.786804	11.238567
424.81131	22.71402
424.879089	12.928469
424.925598	20.010744
424.948273	40.898632
424.989166	11.995761
425.013824	16.606403
425.03009	10.355016
425.045441	18.285938
425.078064	11.258606
425.271149	18.459448
425.475708	11.109171
425.533142	41.573589
425.560944	14.250051
425.880066	11.128326
426.232117	22.124912
426.314484	14.009514
426.34317	12.50257
426.361572	14.321181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215513
PEPMASS=372.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1133819-87-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
INCHI=InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
INCHIAUX=YAUMOGALQJYOJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215513
SCANS=4030
43.018162	99.779839
65.039177	232.206512
77.038338	225.866333
91.054161	1899.393433
91.06308	41.141884
93.070267	46.939083
106.041779	63.600506
107.049065	328.073578
119.04966	100.890724
121.065201	4289.20752
122.076073	127.705841
149.059433	704.599365
194.074326	53.273392
222.070526	63.443565
237.090698	810.616211
255.099548	117.734871
295.121185	20.123617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215514
PEPMASS=554.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REBASTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1
INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215514
SCANS=4031
43.018261	33.127762
57.03463	19.333395
57.070202	331.045197
97.06472	27.714384
128.048981	21.970203
129.066635	42.736176
144.067703	92.086105
157.075012	42.625114
157.097809	17.236921
167.06131	11.553768
169.076248	54.848351
170.071716	121.885811
184.085907	194.029266
194.069122	44.990074
210.06691	29.523085
211.091675	16.983625
211.097214	722.547119
211.113022	20.92275
212.095886	38.950058
226.133804	36.070518
229.037918	106.978996
229.04393	83.74884
229.204758	11.149737
237.07576	152.853333
247.05069	53.267059
257.037964	29.969164
262.097504	467.730591
267.161041	2307.17041
270.067627	340.558167
288.078369	2596.24707
288.089722	71.065857
288.095947	19.645336
288.102417	12.941738
293.139526	3256.637451
293.152069	48.669762
293.157166	70.392555
293.164612	39.233292
294.133636	56.204956
498.172058	210.419235
554.231689	3900.022949
554.268311	21.35029
556.224915	32.066849
556.242859	50.384289
556.256287	31.515884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215516
PEPMASS=391.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALFADOLONE (aDOLONE) ACETATE, BP STANDARD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
INCHI=InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3
INCHIAUX=QRJOQYLXZPQQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215516
SCANS=4033
39.022961	27.079596
43.019424	151.695145
45.03474	14.769123
55.054237	104.698692
57.03429	27.475822
65.038635	25.60627
67.054474	132.252289
69.070229	43.999752
71.048103	20.852863
77.038475	51.914845
79.054665	168.982635
81.070297	289.011169
83.048592	57.822929
87.044304	73.716858
91.054321	288.283569
93.070282	305.108643
95.085579	197.784058
101.060417	44.013309
105.069794	327.621307
107.048851	30.80677
107.085686	391.029968
109.064735	77.649269
109.100708	109.224861
111.079903	32.572636
117.065559	16.771063
117.070343	73.494705
119.086189	190.760376
121.063408	64.459991
121.100937	104.203926
123.081207	36.681519
128.064499	13.437654
129.070251	44.172501
131.085464	38.172859
133.101501	84.892456
135.081573	41.641441
135.115738	28.676762
135.118744	50.66256
137.098083	59.30703
142.077332	15.538386
143.085541	33.561577
145.1017	175.940323
147.081558	63.808571
147.116852	136.071838
149.131699	12.180074
155.085861	17.253904
157.099899	57.890903
159.11586	82.339966
161.096985	105.887749
161.131622	21.008419
163.148666	15.44809
169.10141	52.435101
171.116501	40.769455
173.095367	32.979729
173.132339	34.418949
175.109024	53.579609
175.151077	27.945961
181.102859	15.487064
183.118057	32.29789
185.131729	99.82589
187.10907	62.729137
187.150177	29.005299
189.125031	16.526651
191.140442	23.468065
193.099701	17.565273
195.112823	65.002136
197.133316	40.851231
199.109528	27.952217
199.151108	28.41419
201.12381	26.912321
211.150528	32.199883
213.126862	117.986259
220.13913	18.424829
223.147583	27.34153
225.164963	14.826176
226.166336	21.59746
227.183273	26.154028
229.160507	25.57852
235.148117	33.784863
239.18074	18.707615
243.175598	18.581272
245.151077	34.185162
249.163452	26.999157
251.179062	35.536293
253.158585	25.823145
253.193649	34.705921
254.209244	18.744267
267.206299	37.662731
267.213867	56.641754
277.196228	82.07103
287.198456	25.373703
295.206818	189.911346
313.206635	63.850342
313.215485	183.317978
313.221497	28.896236
329.214264	11.673105
331.227081	164.096161
332.223724	21.283421
349.234528	40.995941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215517
PEPMASS=464.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sipoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)cc1CCC(=O)O
INCHI=InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)
INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215517
SCANS=4034
42.776325	18.546349
43.018902	133.300446
44.97998	3154.800049
46.843182	68.888611
46.976479	206.066742
64.897461	90.511612
70.930077	85.339485
70.95694	18.514994
70.995209	56262.527344
71.005424	841.873962
71.210152	23.377598
71.239906	218.896881
71.245247	156.059265
71.636955	10.840595
71.993668	27.404055
72.968002	12.913772
72.990967	763.830383
73.992767	13.256081
104.010948	39.049778
104.049377	16017.208984
104.069107	17.733173
104.506744	15.639874
107.04937	105.780579
117.668831	81.719635
123.079605	85.982971
130.064743	279.048859
140.051071	86.259041
145.100861	14.896317
147.026428	1746.58313
147.034851	206.486816
151.049469	117.008972
173.921158	65.127724
174.01123	84.858109
174.037186	162617.453125
174.052917	5064.533203
174.419128	332.623962
174.427414	436.727295
174.575806	37.692307
174.627121	10.947538
174.661392	27.188677
174.81601	18.686157
174.884506	23.95944
174.925598	26.545551
175.075439	19.641382
175.12204	47.817204
175.347015	18.646151
175.396927	60.589134
175.464752	37.491722
175.640533	59.267803
176.007919	25.711283
176.032928	3419.551514
197.093704	105.833427
198.095123	95.239182
237.10939	15.319067
280.077484	582.61499
349.194336	12.137076
463.269623	20.206463
465.285126	20.524069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215518
PEPMASS=449.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Karenitecin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(CC[Si](C)(C)C)c3Cn1c2=O
INCHI=InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3
INCHIAUX=POADTFBBIXOWFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215518
SCANS=4035
43.000332	200.012375
45.015686	401.994995
57.03331	232.96286
73.046768	5517.632324
73.657974	22.948645
91.05677	205.350281
139.622498	12.329207
195.090546	202.283371
204.271881	10.835397
233.107925	209.863831
318.135254	478.334717
321.174438	388.498779
348.163116	745.582031
373.130219	60.707928
375.153168	119.730415
376.170715	85.823021
377.164917	174.660248
389.167023	605.836853
391.149078	167.520401
404.191284	78.835396
405.154907	58.644196
405.199158	13700.019531
405.223999	89.923889
421.154053	154.500092
449.189301	6844.471191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215519
PEPMASS=442.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215519
SCANS=4036
30.349455	11.0
46.142548	11.0
54.597691	11.0
56.295753	11.0
70.932724	11.0
85.028946	107.0
102.210274	11.0
104.663757	11.0
129.030411	218.0
134.321548	11.0
154.278076	11.0
168.22757	11.0
189.699188	11.0
191.372849	11.0
244.058121	11.0
249.297501	11.0
354.976349	11.0
368.114929	282.0
368.126343	436.0
442.16153	279.120697
450.099457	11.0
453.451111	11.0
492.421722	11.0
635.870667	11.0
652.035645	11.0
729.969849	11.0
910.370056	11.0
918.520081	11.0
977.333496	11.0
983.431396	11.0
983.451111	11.0
1115.596436	12.0
1118.935303	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215520
PEPMASS=420.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215520
SCANS=4037
59.571945	20.159554
77.038834	184.177795
91.054153	3534.511719
91.060608	94.920219
93.070496	88.61348
103.054863	244.208115
104.049225	560.582581
105.032722	112.00618
107.049179	422.851898
115.053726	220.889603
117.05764	2070.194824
117.06942	219.98764
119.048393	289.840759
121.064476	655.576965
129.068939	221.441254
132.044846	1229.56958
133.066635	162.582565
134.065781	124.963203
145.067932	100.920219
147.044083	125.337654
151.026611	46.828381
153.069397	142.508972
154.065689	935.431763
155.08429	479.60199
163.075485	230.631424
165.069427	1304.38501
167.073837	646.962402
173.062286	89.079781
173.092957	75.656464
180.08255	168.525253
181.084229	136.638214
182.05954	11952.512695
182.071182	182.154816
182.095291	1312.228638
183.057922	214.20842
183.067429	35714.800781
183.082932	150.607605
183.469315	11.0
184.033829	22.276127
184.453476	42.202534
191.071884	219.416824
196.07431	771.862732
209.081985	184.840439
210.090729	14368.598633
238.123383	254.742722
344.123749	94.88961
345.133545	353.840149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215521
PEPMASS=390.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215521
SCANS=4038
25.126665	100.0
27.211184	146.0
38.913887	12.0
39.023277	271.0
43.05481	557.0
48.272583	77.0
48.355553	83.0
54.916134	101.0
55.041908	13.0
55.054581	2101.001953
55.061958	38.0
55.13633	31.0
57.069077	112.0
69.070213	2035.317017
69.077263	83.0
70.291313	11.0
70.718597	13.0
71.059769	110.0
71.084923	143.0
72.389893	11.0
83.085358	2036.828369
83.090416	183.1716
83.095062	114.0
84.23716	46.0
97.101128	3215.0
97.111801	11.0
111.116646	1337.0
112.032509	27.0
112.282013	11.0
112.33194	11.0
125.131821	265.0
193.088776	95.0
224.117599	86.0
242.793671	11.0
250.46936	11.0
260.287689	11.0
263.161438	135.0
303.226166	119.0
476.808044	11.0
484.67334	11.0
688.432007	11.0
895.870483	11.0
999.23584	11.0
1017.910339	11.0
1050.11084	11.0
1055.431152	11.0
1074.827148	11.0
1175.468506	11.0
1203.200439	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215522
PEPMASS=412.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
INCHI=InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
INCHIAUX=YZQLWPMZQVHJED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215522
SCANS=4039
93.070267	122.0
106.29615	11.0
111.713562	11.0
142.442612	11.0
187.189606	11.0
204.622208	11.0
253.691147	11.0
275.236145	48.0
284.407654	11.0
284.757385	11.0
315.036255	11.0
366.791138	11.0
412.222656	59.0
445.963837	11.0
512.132568	11.0
544.489075	11.0
570.745483	11.0
668.858521	11.0
751.151733	11.0
799.265808	11.0
827.918091	11.0
1020.598022	11.0
1115.890137	11.0
1198.21521	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215523
PEPMASS=530.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)cc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
INCHI=InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
INCHIAUX=UBPYILGKFZZVDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215523
SCANS=4040
29.172318	10.417789
42.034595	462.81955
56.048866	95.684624
70.065086	8253.151367
70.557739	26.293779
76.452522	74.625397
98.083206	408.078247
98.095818	476.784485
113.107323	11744.154297
141.069321	75.706223
141.138779	21903.152344
141.484528	16.266838
142.426086	11.582211
389.574432	10.582211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215524
PEPMASS=368.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTM-1086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC2C(=O)Nc3ccccc3SC2c2ccccc2)CC1
INCHI=InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)
INCHIAUX=YGOYABDTPZVXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215524
SCANS=4041
42.034214	1454.358521
42.564224	18.223284
55.018066	277.772491
55.040535	38.066051
56.051914	73.841049
58.065434	189.251862
58.071659	74.199577
70.037666	82.786766
70.048897	75.33252
70.065018	41729.992188
70.075485	441.027527
70.141769	23.173231
70.266472	16.985859
70.308479	44.97097
70.314507	23.212543
70.469727	14.657433
70.617455	15.834733
70.706543	14.023445
70.862045	12.650675
71.062355	163.039078
82.065536	185.382996
83.061287	56.923054
85.07444	99.127731
91.053925	70.918388
97.076126	51.169422
98.083481	4115.749023
98.090805	62.350063
101.107742	289.284149
103.054298	97.026894
111.092613	153.166229
112.098602	85.265015
113.097282	60.621376
113.107231	28829.576172
113.119835	196.68721
113.126076	23.928337
114.103317	66.125237
114.120949	38.128838
114.188049	11.559132
115.054855	113.006882
117.069176	823.390503
124.018631	60.003227
131.04776	125.625465
136.020615	265.362885
143.04689	64.172394
152.015442	112.986275
212.055084	85.490128
214.067886	231.999557
250.067276	40.582493
268.077637	113.729248
268.083954	41.506897
368.179504	777.791565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215525
PEPMASS=299.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143918-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(-c1ccno1)ccc2
INCHI=InChI=1S/C19H26N2O/c1-3-12-21(13-4-2)16-9-8-15-6-5-7-17(18(15)14-16)19-10-11-20-22-19/h5-7,10-11,16H,3-4,8-9,12-14H2,1-2H3
INCHIAUX=OAPKLRKDZATNCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215525
SCANS=4042
39.023487	156.42659
40.018116	180.13797
41.039059	336.493896
43.018856	69.727928
43.0541	532.656494
55.017906	186.364471
58.062698	85.981644
60.081154	882.903809
68.012894	3643.239014
68.477943	18.782431
69.033211	60.983212
70.028839	1211.432251
77.038704	319.4664
91.054291	1073.235352
91.06015	84.31308
100.111343	138.464539
101.039619	73.190086
102.127472	4033.216553
103.052963	140.055862
104.708153	45.200256
115.053856	2528.425537
127.05368	1888.276978
128.048248	178.111893
128.061783	8648.799805
128.074387	147.939804
128.081802	94.949776
129.096878	61.464745
130.06543	260.621765
131.052017	66.079453
131.085526	748.897461
138.047058	56.019955
139.053055	152.523239
140.048126	333.103668
140.053406	114.597931
140.061554	241.121628
141.070206	451.245392
142.078522	123.739677
143.050629	88.666878
143.085663	4380.939453
145.064835	267.783203
151.054718	395.500793
152.061859	1869.375122
153.069794	4855.680176
154.065109	722.86676
154.07959	85.085114
155.049118	229.92543
155.06015	400.118134
155.085526	172.152252
156.072571	29.703712
156.08429	209.598053
157.065002	2309.429199
158.059998	177.565979
158.078659	40.865402
165.057388	126.935425
167.073486	99.824478
168.07991	332.698425
169.06485	69.263748
170.060089	890.681335
170.089706	54.941425
170.097397	989.619995
171.081314	2266.622803
178.063873	202.680603
180.080475	2990.310547
181.065598	2976.115234
181.08786	111.418327
183.06839	3425.956055
196.074509	583.68866
198.091644	4994.771973
299.213257	1120.897217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215526
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215526
SCANS=4043
30.327709	20.557011
39.025448	98.679916
41.039543	227.923553
42.034111	2992.127197
42.04034	136.374939
42.832268	99.21946
43.054752	200.237244
45.033657	606.083191
55.041241	40.878998
56.049416	420.709991
57.053745	47.618935
58.065556	558.583557
68.049065	879.376953
68.055656	68.734238
70.065094	15612.134766
70.075684	211.244446
71.063583	85.05117
72.044067	285.140442
81.07045	12.563124
84.080841	5159.334473
84.09137	58.686184
85.052261	314.281494
86.060638	243.539429
86.096771	2234.207764
91.82946	21.92592
96.079865	232.14357
112.07618	126.101318
113.997032	63.721413
114.053696	60.294056
114.091545	101327.851562
114.104416	1135.80835
114.401939	116.096153
114.408676	88.181961
114.481758	11.633076
114.647537	13.420965
114.709503	23.901834
114.7351	24.669388
114.761925	12.944071
114.846062	12.016468
114.99086	30.847462
114.998497	16.078136
115.025368	43.826649
115.080139	19.299334
115.15168	45.672256
115.286484	11.74219
115.388672	15.797181
115.490318	13.102611
115.793938	22.256746
116.490105	13.671754
251.115509	76.402451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215527
PEPMASS=346.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69121-82-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCc1c(O)c(-c2ccc(Cl)cc2)cc(C(C)(C)C)c1
INCHI=InChI=1S/C21H28ClNO/c1-20(2,3)16-11-15(13-23-21(4,5)6)19(24)18(12-16)14-7-9-17(22)10-8-14/h7-12,23-24H,13H2,1-6H3
INCHIAUX=QXEUTSONLCRQHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215527
SCANS=4044
38.015213	135.26207
39.023342	802.090881
41.038883	1599.351196
41.046272	40.200451
55.053959	154.693909
57.070057	7729.297363
57.078678	121.48806
74.095963	296.276825
103.054398	78.002029
105.069336	58.908367
110.998436	82.154968
117.06768	32.916058
125.015419	498.650818
130.079453	84.026848
133.09993	80.800148
138.995041	45.517399
139.005814	52.422466
139.029892	98.602829
142.07756	61.464321
151.032272	131.947495
152.061111	59.958046
153.046249	47.50695
153.070023	260.62619
155.087921	46.939095
163.031021	56.705185
165.07164	319.567047
167.084778	94.476273
168.095535	52.724705
178.077316	57.854473
179.079041	75.086067
179.086685	515.874756
181.06424	217.262619
182.072495	809.61377
189.046661	48.059444
195.081268	350.970032
195.117661	693.305908
198.103668	104.524567
200.038864	33.030174
208.089081	118.949417
210.141617	237.106918
215.056747	107.207703
217.042252	267.225189
217.059891	31.406
219.039032	52.933403
223.11235	1701.230713
229.080994	46.356003
230.087189	170.565918
231.056488	206.312134
233.073792	321.824158
235.070114	102.512688
243.058914	59.208061
245.10881	122.574142
258.078949	250.930771
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273.087982	87.673973
273.10437	40562.472656
273.124451	180.800797
273.890259	15.619492
274.128754	49.444035
274.378357	21.441525
274.561096	17.642385
274.76062	12.070686
274.770966	39.104725
275.112518	151.175919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215528
PEPMASS=546.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215528
SCANS=4045
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472.231262	482.432281
528.262512	349.386475
529.262268	239.926056
546.271606	29842.271484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215529
PEPMASS=399.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215529
SCANS=4046
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257.127777	67.322144
275.139923	1898.039307
276.135742	98.870354
399.191406	1987.940796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215531
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215531
SCANS=4048
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338.151031	2243.733154
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338.176453	56.159893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215532
PEPMASS=334.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1059615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QDITZBLZQQZVEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215532
SCANS=4049
55.053829	51.919422
230.085052	45.309124
263.063812	5455.867188
263.081696	57.085922
265.124695	12.351988
334.065399	556.106018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215533
PEPMASS=462.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prulifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1
INCHI=InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
INCHIAUX=PWNMXPDKBYZCOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215533
SCANS=4050
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462.106537	30.525551
462.115082	11.006918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215534
PEPMASS=557.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215534
SCANS=4051
39.302624	11.0
50.24543	11.0
53.039764	170.0
53.769737	11.0
65.097359	78.0
67.054466	132.0
67.959061	11.0
77.037506	127.0
88.005997	11.0
90.504684	11.0
94.042412	98.0
105.031967	111.0
108.686478	11.0
109.0634	105.0
113.106552	205.0
117.865013	12.0
137.060333	97.0
138.067963	85.0
138.518631	11.0
138.999649	11.0
160.176071	86.0
161.125656	11.0
165.038773	98.0
165.055069	5604.0
165.07106	23.0
165.079132	88.0
165.636566	24.0
165.98645	11.0
166.229355	28.0
166.302261	41.0
166.46434	62.0
193.841141	11.0
237.624008	11.0
254.753326	11.0
273.568695	11.0
277.154083	3069.147949
277.168457	284.0
277.186249	12.0
277.196716	88.0
278.146729	74.0
279.660156	11.0
281.277802	31.0
293.092041	101.0
307.163696	96.0
307.185699	30.0
325.843475	11.0
340.300629	11.0
344.847107	11.0
344.893768	11.0
345.302246	11.0
349.1185	11.0
362.186066	11.0
403.321136	11.0
411.627472	11.0
421.771362	11.0
423.178864	56.0
431.125122	11.0
458.132935	11.0
459.350677	132.0
474.739624	11.0
476.548218	11.0
558.289612	98.0
560.28418	81.0
621.787842	11.0
695.059387	11.0
751.1698	11.0
751.445374	11.0
780.48053	11.0
1056.922241	11.0
1058.658936	11.0
1060.990479	11.0
1066.789551	11.0
1068.288086	11.0
1126.956787	11.0
1166.761719	11.0
1228.017578	11.0
1258.430786	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215535
PEPMASS=579.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9051967 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCN(CCn3c(C(=O)N(C)c4cc(C)cc(C)n4)nc4ccccc43)CC2)cc1
INCHI=InChI=1S/C31H36N6O4/c1-21-18-22(2)32-28(19-21)34(3)31(39)29-33-24-8-6-7-9-25(24)37(29)17-14-35-12-15-36(16-13-35)30(38)23-10-11-26(40-4)27(20-23)41-5/h6-11,18-20H,12-17H2,1-5H3
INCHIAUX=LJYNSQPCSIYXIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215535
SCANS=4052
124.089279	46.984898
165.054855	187.940445
277.152771	217.184753
523.247192	48.927509
579.263184	124.045151
579.269531	1721.920166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215536
PEPMASS=383.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL136936 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC(O)c2csc3ccccc23)CC1
INCHI=InChI=1S/C22H26N2O2S/c1-26-21-8-4-3-7-19(21)24-14-12-23(13-15-24)11-10-20(25)18-16-27-22-9-5-2-6-17(18)22/h2-9,16,20,25H,10-15H2,1H3
INCHIAUX=BXLSCEOVEPCFSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215536
SCANS=4053
42.034168	2037.982544
43.030178	56.175514
44.049744	234.241684
44.055187	105.334564
56.049896	954.725403
65.038483	152.876266
68.049133	141.510559
70.065033	21294.818359
70.07547	232.748672
70.136627	32.888401
70.543533	11.895804
70.727852	12.076591
70.788071	15.57797
70.885345	12.757894
71.062065	235.606644
72.08046	374.222656
77.038727	519.813721
79.053589	251.7379
81.044258	89.069534
82.064697	1377.867554
83.060028	262.435608
83.072716	437.964081
91.054504	525.462646
93.032822	233.532806
93.058678	104.557732
93.070602	61.080063
93.81086	10.713986
94.066147	70.515594
97.075554	741.333191
98.083557	929.852112
106.065086	1350.070557
107.048859	1128.775635
108.04335	236.435455
115.054871	93.335281
116.050484	108.504028
117.058884	213.364532
118.066444	259.154388
120.044998	669.717896
121.064865	1976.528931
123.068573	183.099747
130.066177	81.687325
131.059616	483.887817
131.071716	190.520386
132.044678	446.259003
132.053513	54.317356
134.059875	5037.007812
134.071243	211.706116
134.097046	653.609985
135.025101	83.705048
135.081345	633.122742
136.076233	355.904938
143.072632	60.796886
144.080566	78.792503
145.051834	56.14566
145.076935	461.023529
146.059769	387.730286
146.070114	45.807316
146.084427	1451.040039
147.025101	133.193314
147.055023	32.357758
147.067764	446.383881
150.092041	278.994812
159.068954	151.070953
159.091522	237.855103
162.09137	6107.997559
162.106857	34.105373
171.09317	96.063324
173.041016	121.113846
174.091019	512.098511
174.116272	301.326416
175.086899	1364.759644
176.108734	112.041306
177.102737	2045.693726
189.101868	558.573914
190.110138	18884.365234
190.125092	111.931404
191.088547	17.587381
191.105835	171.589661
191.134155	71.711388
205.133957	28012.648438
205.152039	174.183929
205.549759	18.74301
205.744751	18.895844
205.915359	49.591721
206.4711	15.78696
207.129929	56.361256
207.805344	61.468384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215537
PEPMASS=452.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12
INCHI=InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3
INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215537
SCANS=4054
39.022892	164.538834
39.024467	45.897224
40.015469	48.303463
41.038624	264.668304
55.017612	46.198517
56.050194	44.902073
57.045166	43.044533
69.033669	2977.197021
69.043571	101.004303
80.051064	40.181946
84.056419	250.368744
93.056671	77.282967
97.064445	34.530567
108.055405	162.854065
109.009186	84.725021
109.050972	129.568512
110.070122	179.152374
112.01944	41.721367
118.065208	87.64341
125.015869	79.246773
126.037392	160.398026
128.048447	50.106205
135.014633	38.986759
135.025406	52.408894
138.009216	97.818993
138.03717	716.024292
138.043533	42.049107
144.08078	36.173557
150.037933	34.518742
180.045334	60.752834
206.064346	81.797539
213.112854	45.196934
216.082184	59.468616
218.074127	127.8032
223.04509	52.93745
225.057785	62.631817
230.074875	173.903473
240.056824	41.568489
242.060562	38.985821
247.075836	90.161438
247.100861	616.041443
247.107285	75.876671
250.120422	35.936832
260.021545	57.969391
260.029755	366.111359
262.114868	142.779922
262.123993	290.482025
263.067139	38.158596
264.052856	52.364105
272.026855	44.962662
272.081207	79.452942
275.040771	371.469391
278.075989	35.335957
280.077515	58.913448
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285.116577	37.022156
287.12793	51.551308
298.095642	47.990608
298.11731	42.007458
299.085114	52.668018
299.105713	149.1315
299.133423	59.357014
300.036285	75.22377
301.055115	232.722992
303.084167	79.195816
307.101013	190.461899
309.091797	147.980911
313.04184	45.825825
315.045715	237.717636
315.058044	38.996799
315.126892	148.386795
315.148529	73.864334
317.043365	85.954323
319.098755	189.883194
319.106201	49.397579
322.096954	152.024399
326.050476	68.622169
329.057861	117.284119
330.094391	96.859711
331.096741	218.066925
331.104462	180.609177
333.092743	105.817139
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343.067352	158.204468
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345.113159	44.129948
347.105743	42.291683
348.126801	164.704041
350.108124	80.577278
350.117493	712.466797
352.055603	69.538971
352.106476	48.760395
352.115082	82.638741
353.062225	100.262634
355.055573	39.063244
355.07724	1148.258179
355.087311	85.840584
355.105164	27.788704
357.074158	217.304794
357.086975	35.10952
365.066254	88.254089
366.060822	133.508835
366.068512	191.739655
367.078674	955.367493
368.067352	203.627045
369.082184	903.119629
369.101837	55.404591
370.061279	40.509571
371.079529	164.717331
375.128693	104.542915
377.111725	67.16748
381.082153	40.263241
381.098022	151.738632
384.104462	1619.626465
384.187683	35.353748
396.072906	47.536964
399.126953	154.261719
400.135681	2434.13208
400.171387	47.437393
401.122864	62.075397
401.143585	96.363106
404.126617	67.77742
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409.091095	137.211838
410.097412	489.690247
411.072083	40.022804
416.155823	95.339737
418.143158	38.569973
419.151276	78.828537
424.125732	53.774109
435.084442	51.743107
435.10498	2928.849365
435.148376	39.793148
436.119781	39.447056
452.131104	4466.302734
453.125427	50.340199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215538
PEPMASS=414.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215538
SCANS=4055
37.372429	26.0
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314.164551	92.0
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323.137726	174.0
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336.147034	69.0
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344.068817	42.0
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384.177246	481.191772
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397.129242	131.91803
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397.228333	78.0
398.14917	32.0
398.64447	51.0
398.779327	41.0
399.155792	93.0
414.192902	2037.569824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215539
PEPMASS=436.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215539
SCANS=4056
177.090317	34.73547
235.132782	42.633251
436.172119	129.908356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215540
PEPMASS=378.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122199-02-4 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1
INCHI=InChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
INCHIAUX=KLHGVVMGPFOGGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215540
SCANS=4057
38.963802	287.576294
43.021042	49.26506
95.085564	29.472294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215541
PEPMASS=362.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122199-02-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1
INCHI=InChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
INCHIAUX=KLHGVVMGPFOGGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215541
SCANS=4058
43.01807	36.531803
69.07058	37.79068
107.085403	41.010483
334.084717	33.358524
362.112152	1175.891113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215542
PEPMASS=340.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122199-02-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1c(C(=O)CCCNC(C)=O)ccc(Cl)c1
INCHI=InChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
INCHIAUX=KLHGVVMGPFOGGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215542
SCANS=4059
41.038113	83.58477
43.018543	301.786407
46.029194	116.764374
55.053371	20.059774
56.049892	208.780731
60.044441	47.136211
68.049286	103.452576
69.034988	105.314209
77.037514	22.996513
79.053123	97.72924
82.064468	51.01796
84.042908	35.16526
84.078979	38.412926
85.052002	29.375196
86.059807	1040.487305
97.06546	23.217749
103.05349	47.208904
110.05986	115.605507
115.053825	263.081787
117.070778	48.534431
119.086586	27.417665
123.079353	43.737888
123.085464	15.018284
125.01532	531.757568
127.011604	89.42646
127.05394	1207.202637
128.061874	2292.391113
128.074936	77.75647
130.076935	248.914124
137.014801	74.023697
139.057297	25.913679
141.069168	525.658569
142.077637	31.413204
144.092773	48.414165
145.063446	114.460365
149.015518	1483.642212
150.021988	303.569641
151.012573	89.763496
153.070679	820.268494
154.077057	1555.416748
155.061508	257.921082
156.092789	1112.489746
156.098099	133.319916
162.021606	225.90213
163.023315	59.826515
163.031006	3164.926758
163.04895	33.017277
164.739349	16.145563
165.010071	160.033676
165.028305	262.676117
165.047684	104.866997
167.007858	27.078884
167.025345	55.223034
167.045197	55.449581
167.067581	36.494675
169.006348	45.664974
170.098846	45.141918
171.102859	80.614723
175.031021	1017.27417
175.04364	80.404259
177.028702	55.873775
179.103821	19.557735
180.081177	287.87561
181.075226	22.14761
181.088165	479.014526
181.091553	92.361328
182.075409	79.765121
183.018616	59.570099
183.034225	11.965435
189.011093	36.669502
189.046921	1582.602661
189.052948	42.001595
191.02536	36.07888
191.041946	137.851807
191.062607	2460.860352
191.084335	26.548775
193.001068	44.875381
193.005203	31.802145
199.031311	83.600624
206.073624	203.303543
206.084457	32.924618
207.059174	73.988899
208.090286	78.821922
216.057373	2327.695557
216.070999	32.405807
217.041702	970.654114
218.052917	187.325821
219.040756	199.466949
233.070023	101.108871
234.068222	11320.783203
234.08252	98.673309
234.107208	22.465952
235.052444	1070.947754
235.065506	45.167591
235.334381	25.325182
236.079575	92.405952
237.046463	71.01828
237.339539	16.529968
250.096329	49.386055
252.078079	581.152222
252.093063	47.419365
253.060776	39.164974
263.081696	69.471725
276.07486	104.583153
280.109436	388.734955
281.088165	36.661945
281.096222	256.284363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215543
PEPMASS=313.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215543
SCANS=4060
41.03949	95.377625
44.050945	74.194038
55.054508	5727.112793
55.059906	150.098465
72.044693	127.241623
79.052734	33.449268
81.06778	62.997463
83.085754	4565.109863
91.054993	143.526413
103.054184	60.773956
105.069107	182.641693
115.05452	140.870804
117.055832	22.767248
117.069054	279.912811
127.053596	22.619272
128.057755	58.300938
128.063477	85.403831
129.069443	508.626373
130.065399	237.019684
132.080658	2266.821777
132.098221	53.538216
144.081268	185.180634
146.095886	576.754395
158.095627	98.812805
173.11058	37.31226
174.091354	1618.38562
175.122864	434.991333
203.11821	3094.556885
256.169128	220.288391
285.192352	91.826942
313.187744	66.219742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215545
PEPMASS=468.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z-Lvg-chn2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C
INCHI=InChI=1S/C22H31N5O5/c1-14(2)10-18(26-22(31)32-13-16-8-6-5-7-9-16)20(29)27-19(15(3)4)21(30)24-11-17(28)12-25-23/h5-9,12,14-15,18-19H,10-11,13H2,1-4H3,(H,24,30)(H,26,31)(H,27,29)
INCHIAUX=KRMMQWXJLDORCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215545
SCANS=4062
91.053345	498.908997
106.026512	31.824604
207.148346	41.862457
212.172653	54.865318
228.114319	17.315901
242.11586	24.156889
269.12735	46.59552
288.120117	34.257183
324.203217	34.02235
332.158508	57.047394
341.181	207.730026
341.187531	489.364777
341.199921	53.220764
368.19519	571.982727
386.204865	33.719486
387.185822	31.250172
396.151459	40.667133
398.208191	253.400345
440.217499	368.885376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215546
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ccccc1-c1cc2c(cc1)nc(C=Cc1ccc(C(F)(F)F)cc1)[nH]2
INCHI=InChI=1S/C25H21F3N2O/c1-24(2,31)20-6-4-3-5-19(20)17-10-13-21-22(15-17)30-23(29-21)14-9-16-7-11-18(12-8-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)
INCHIAUX=ORDHXXHTBUZRCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215546
SCANS=4063
91.054817	90.356125
92.04966	82.720299
152.060364	45.124226
165.068512	131.578979
165.078751	84.191475
166.077393	63.417797
178.048843	29.682644
179.074371	100.61174
192.081177	201.089539
193.088104	438.391815
208.113159	374.895203
289.095856	926.178162
357.110657	24.634912
363.111359	87.817833
368.131378	114.302414
374.096222	39.563782
375.109131	704.901794
375.115295	134.878525
376.104218	63.194244
383.151886	27.240919
383.158081	62.008614
384.159332	92.396378
385.145477	50.094185
389.12619	2015.980347
389.156067	27.680111
390.134613	3463.362793
390.163177	30.30916
390.180359	24.6131
390.441071	22.471975
392.769165	14.476472
405.157349	4353.61084
407.136536	1270.03479
422.792816	20.665154
423.168152	38115.332031
423.194275	425.915131
423.553741	21.250509
424.096527	31.199173
424.236053	25.155127
424.351166	23.546366
424.664276	11.452467
424.789398	15.623677
425.062042	26.463173
425.318573	28.604671
425.443542	11.891788
425.505096	27.653595
425.801544	25.457418
426.452881	11.215014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215547
PEPMASS=372.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1133819-87-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1
INCHI=InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)
INCHIAUX=YAUMOGALQJYOJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215547
SCANS=4064
43.018715	41.939507
55.054123	37.286316
57.032021	38.835842
65.03862	144.819656
77.037941	519.665527
79.056946	94.438942
85.027817	52.792492
90.046555	28.444437
91.054352	1617.83667
93.070648	141.754547
97.064049	63.240704
104.994804	31.701136
105.044846	73.517159
106.040878	193.246338
107.049477	298.495026
119.04882	137.96048
121.064735	4682.632812
123.079445	27.570438
135.045181	38.091381
140.078308	25.051147
149.059906	453.699982
194.074478	83.15799
237.090591	906.773682
239.201782	30.038275
250.09671	56.758823
255.1017	155.475357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215548
PEPMASS=554.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=REBASTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1nccc(Oc2cc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cc4c(cc3)nccc4)cc2)c1
INCHI=InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
INCHIAUX=WVXNSAVVKYZVOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215548
SCANS=4065
57.044964	19.645515
57.070087	460.441315
57.077694	36.252934
116.048225	49.932381
123.079933	22.490696
143.060165	77.655266
167.081589	79.505356
170.071609	261.247131
174.036575	34.146389
184.086411	317.435516
194.072083	44.34898
211.097885	1061.0979
229.040344	276.148438
237.078735	150.806824
244.08963	222.666214
247.051865	57.574314
262.095276	303.131104
262.101593	106.012115
267.1604	2505.917969
268.154846	11.90763
270.065704	497.136505
278.115295	46.910786
288.077484	3062.662842
288.083466	52.194939
289.084106	117.884018
289.106873	34.485085
293.139862	3907.960693
293.175415	49.289768
294.15509	39.281555
495.195831	31.014914
498.160736	50.131123
523.187683	43.660465
536.21814	74.84362
554.231506	4068.249023
554.274109	34.116512
556.242859	71.913551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215549
PEPMASS=391.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALFADOLONE (aDOLONE) ACETATE, BP STANDARD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
INCHI=InChI=1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3
INCHIAUX=QRJOQYLXZPQQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215549
SCANS=4066
41.037857	11.339075
43.018238	418.354553
55.017754	41.489441
55.054371	111.76609
67.054466	246.313004
69.032913	70.562225
69.068497	94.410088
77.038887	38.893627
79.054192	205.769424
81.069702	287.586182
83.049324	86.304413
85.065742	29.457798
87.043106	28.156284
91.054634	170.088394
93.069962	311.922394
93.076225	24.529772
95.050499	41.364727
95.084915	284.375488
97.064659	56.19265
99.081909	16.732357
101.059013	76.871552
105.069916	324.345642
107.050385	36.373562
107.085457	349.44223
107.104774	10.03198
109.065506	153.061707
109.100372	118.294998
117.06855	203.282608
119.085335	199.708817
121.064316	189.901886
121.100685	221.966431
121.114227	10.128731
123.080307	49.287315
123.084938	23.596598
129.071182	98.789619
131.085297	113.19648
133.100769	163.447388
135.078857	98.528679
135.117798	106.043907
137.060272	20.520771
141.069519	123.697876
143.085373	132.856842
145.101135	150.332336
147.080093	101.196419
147.116043	127.983429
147.119797	17.747128
149.095596	108.448814
149.131332	117.777435
157.100708	74.484528
159.117706	151.434402
163.110077	30.183912
165.069794	48.776665
169.100067	77.500687
171.118134	123.694267
173.094727	37.332928
173.130127	21.58378
173.135452	42.333126
175.112671	79.88279
175.147476	42.513565
177.089691	37.190327
181.102249	30.762094
183.118103	38.728767
187.112915	38.085194
189.127228	20.514206
189.165619	33.39793
192.092697	33.573792
193.122452	39.969364
195.12027	18.489981
197.131393	81.599724
199.149094	16.995792
201.126938	25.284693
203.107147	23.193422
205.121002	39.89658
209.131622	28.628307
211.150284	53.942081
213.127762	33.860546
219.141327	38.125042
221.117218	36.201797
221.131973	30.529224
225.129379	30.380959
225.164352	67.487541
227.140472	26.594746
227.177094	45.788773
229.157623	20.905479
231.141647	53.107513
235.149597	48.258263
237.164124	60.659618
239.179016	74.921379
243.174683	87.056252
243.207153	21.838436
251.177948	80.890015
252.110947	23.589863
253.195831	144.723282
266.19986	33.578892
267.208282	78.723961
267.216827	32.35833
271.169708	39.333042
271.203918	75.279922
277.195709	130.037888
285.190918	41.028362
285.218933	13.616094
286.226624	18.683046
289.211517	19.822622
289.218964	34.074936
295.207214	169.333206
313.213806	100.803612
313.22168	136.03923
329.210022	12.565652
331.226501	53.067482
331.238159	20.65654
355.224457	82.594711
373.236023	46.911736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215550
PEPMASS=464.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sipoglitazar [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=SRFCAWATPLCLMG-UHFFFAOYSA-N
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215550
SCANS=4067
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176.058517	49.868664
176.266495	46.136215
280.080322	404.513336
281.08493	80.250648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215551
PEPMASS=449.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215551
SCANS=4068
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405.200012	12722.207031
419.141418	82.70578
420.149384	783.516663
421.209106	83.163193
449.189575	7081.42041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215552
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215552
SCANS=4069
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184.808517	12.292516
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210.102066	76.377609
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344.134003	53.77763
345.136719	338.825531
374.138306	124.31897
419.280518	49.117207
421.235992	13.401165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215553
PEPMASS=442.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215553
SCANS=4070
74.094078	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215554
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcetrapib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215554
SCANS=4071
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215555
PEPMASS=412.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215556
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215556
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215557
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215557
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215558
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INCHIAUX=OAQSALGVFQVOGT-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215558
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146.071579	58.353619
147.037323	29.536007
148.050964	970.580872
148.074631	183.255478
149.058624	69.827995
150.066818	1953.689819
151.03833	39.037964
152.045502	128.15744
163.036652	115.314445
163.061188	308.891754
163.098907	218.771759
164.068939	669.124084
165.052338	42.597656
166.061203	908.707275
173.050323	18.516401
175.062439	36.050098
178.05864	22.451744
180.076111	355.534485
192.064255	1083.294678
201.046585	304.220856
205.072525	90.094284
207.087296	5335.145508
279.095917	167.067856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215559
PEPMASS=441.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MT-7716 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21
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INCHIAUX=PJANMOWVUZBDQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215559
SCANS=4076
42.034527	330.633514
55.05463	1505.785645
56.049698	2066.554688
82.065712	1114.738281
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151.055099	112.94767
152.062988	1695.070679
152.903198	42.110294
153.037628	80.147484
153.07019	76962.109375
153.084488	640.603577
153.779968	11.122932
153.785812	26.554125
153.8573	11.199164
154.294586	18.199797
154.407745	24.950367
154.534195	29.856354
154.632629	44.990402
155.722168	38.384514
175.050171	2777.425537
185.071625	85.364174
206.092804	2555.245361
206.106293	61.688385
230.128769	4301.90625
258.123932	1948.420776
272.139252	426.945221
289.166382	14596.011719
289.183258	40.048412
442.226135	93.950089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215560
PEPMASS=416.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NNC45-0781 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2
INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215560
SCANS=4077
39.02314	208.188812
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42.033684	262.395264
43.041752	636.862183
53.038155	85.930382
55.054653	2452.298828
55.061188	44.294621
56.049725	8796.830078
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58.065475	156.596176
65.038361	100.715729
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68.050278	140.302628
69.070412	2045.83728
69.076347	97.396843
70.057884	64.567177
70.065231	10284.114258
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71.062225	97.588539
71.073013	5347.292969
71.083374	51.900261
72.080917	420.475983
72.085594	62.694992
81.070633	55.807922
84.081093	249.212982
84.519028	36.300983
91.054222	7348.209473
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98.10775	303.915344
98.198135	28.708101
99.00383	19.029125
99.092743	202.925842
99.194984	11.592691
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105.071037	82.947891
115.054695	405.307892
121.064987	199.941299
123.045105	192.916138
127.057129	46.946339
141.071365	82.525093
142.077194	67.327019
147.04306	388.323151
155.08255	46.864689
192.137299	418.423096
195.082977	81.077873
197.059723	409.942444
197.095566	50.948284
223.074036	50.854008
224.0811	63.82618
225.09053	1923.565796
225.100677	60.112034
225.109406	55.889069
235.112411	68.170891
241.085236	273.930115
301.122528	43.196575
317.121704	86.704872
345.148376	55.152409
416.223267	12412.99707
416.243774	130.756866
416.258148	50.527275
416.29068	14.270897
417.275269	43.721447
417.326935	25.853491
417.483215	11.710745
418.253754	10.32131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215561
PEPMASS=427.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fevipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1
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INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215561
SCANS=4078
127.037743	157.632278
131.062042	97.126755
133.075729	48.396679
144.902603	40.977871
145.076416	22478.826172
145.090164	93.511841
146.016174	12.744603
146.025436	19.477613
161.069977	137.242142
175.036972	547.865967
190.073563	2394.782959
249.079544	189.991745
262.091797	54.478523
268.08078	186.314331
328.069702	327.630463
328.08374	111.730957
328.101593	1156.171631
328.116699	45.81741
333.049683	133.3367
339.081787	42.512375
347.066437	1745.190796
348.108429	310.919189
349.088104	50.63245
356.081726	88.659515
357.087585	53.249699
361.082214	234.031326
380.106781	37.608814
381.088684	769.293884
387.081238	274.013977
407.087738	10349.905273
407.110138	84.081596
407.137299	11.944366
409.083221	261.629333
427.094482	13323.257812
427.113739	124.664253
429.08905	158.259521
714.964539	21.983292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215562
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=73694-50-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O
INCHI=InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3
INCHIAUX=CSSJMOBIYDNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215562
SCANS=4079
39.022926	142.909729
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43.054623	321.081696
51.994011	31.745193
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266.153809	999.481934
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283.153442	55.671196
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294.18631	868.341736
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340.305847	21.365967
341.217194	29.954666
358.201538	431.437073
359.200226	52.041527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215563
PEPMASS=342.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=116686-15-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DIIYLGZNZGPXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215563
SCANS=4080
43.018303	451.144012
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219.056641	63.211449
221.064362	680.394226
248.044617	72.941147
248.052963	668.754456
263.072388	85.864189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215564
PEPMASS=477.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
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INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215564
SCANS=4081
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215565
PEPMASS=300.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cancer-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1
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INCHIAUX=OLHKCEIOFAUDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215565
SCANS=4082
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246.034409	95.398109
256.091095	302.498169
300.079346	383.761627
301.084381	21.896456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215566
PEPMASS=297.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adelmidrol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO
INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215566
SCANS=4083
255.131042	143.647324
279.16745	245.447525
297.178864	4711.958496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215567
PEPMASS=275.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adelmidrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO
INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215567
SCANS=4084
42.034855	96.0
44.04987	520.0
54.034016	100.0
55.018631	128.0
55.053871	714.0
55.429466	44.0
58.064114	58.0
61.839569	11.0
62.059696	854.0
63.480618	17.0
69.069427	118.0
79.053619	135.0
80.759399	46.0
81.071411	353.964081
83.047775	265.0
83.084991	98.0
85.708023	11.0
86.060257	91.0
91.052452	80.0
96.07917	69.0
99.04525	96.0
105.069183	57.0
107.086327	139.0
124.111458	45.0
125.094986	107.0
196.128159	158.545456
196.133865	606.454529
214.143433	81.0
216.505707	27.0
257.186615	81.0
297.12677	11.0
1135.434082	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215568
PEPMASS=405.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzquinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215568
SCANS=4085
43.018017	83.739975
44.013592	1957.880981
44.049793	159.583954
53.038803	320.613678
55.018181	229.608643
55.054115	402.544281
56.050446	252.936829
62.362614	39.800274
68.049644	123.458786
72.044319	12145.837891
72.081421	796.165405
74.096886	838.423523
80.050331	204.477676
81.033569	777.725708
83.048706	628.400085
86.096657	641.15509
94.063644	81.508385
98.058662	95.268158
98.097176	78.447006
100.076035	9768.265625
100.084297	183.165863
100.089737	43.319016
100.917107	30.10178
105.069191	231.324463
107.046349	102.132645
110.09584	118.002304
112.112282	921.275391
117.070755	106.731369
121.064735	160.171814
124.112534	232.125473
126.089668	221.962524
126.128067	1935.416748
128.107605	565.795654
131.074036	109.650826
133.065353	237.719284
135.043304	83.162872
135.079361	153.868546
137.060242	63.586861
145.065674	137.905823
146.073166	304.780579
148.051743	50.701656
148.075821	103.192429
149.060043	155.066299
150.068008	216.853912
152.109207	60.670631
154.122986	14632.03125
154.134506	54.45615
154.140594	83.254074
155.083008	59.574116
157.087875	91.952789
159.065842	41.68647
160.076492	160.028458
164.080353	73.080513
165.090927	1865.542847
175.076508	90.978188
175.098434	190.758911
176.070526	486.828339
176.083328	203.075226
181.087784	42.682613
182.088852	93.140007
184.087784	65.165123
186.08757	79.655357
190.085739	1239.397339
191.103394	127.572052
192.102097	2715.506592
193.086014	1721.949585
198.08963	172.690369
200.085739	79.339859
200.108627	139.101547
202.08638	133.903
203.093384	175.92981
205.108994	1184.547974
212.107376	131.155487
215.104233	56.035862
217.105743	83.740631
218.116196	1235.759888
228.101807	133.565048
228.571548	30.252737
229.086349	92.914848
229.109634	250.52269
240.099457	66.032036
242.118454	1772.659302
242.137161	29.327934
243.101715	261.972412
243.126404	97.900307
244.133331	6179.569336
244.152039	80.125259
245.200058	12.929753
254.115387	67.021439
257.106018	62.875122
270.111023	307.883148
272.12851	4325.796387
274.145325	45.76807
290.138763	134.169769
329.18158	117.423393
343.202026	391.928314
345.218323	14776.558594
345.237823	140.908798
346.206177	131.656265
405.238403	407.262482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215569
PEPMASS=427.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzquinamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215569
SCANS=4086
44.012676	134.0
55.055916	89.0
68.049873	99.0
72.044189	126.0
72.078857	77.0
80.700127	11.0
96.09919	119.0
100.076828	312.0
100.089005	23.0
126.128242	103.0
126.142357	26.0
145.794769	11.0
149.057541	21.0
154.123596	1261.0
173.083542	94.0
176.107178	91.0
177.08812	76.0
230.119217	106.0
243.127975	102.0
272.124664	98.0
272.132446	109.0
319.067535	11.0
345.22049	998.494568
345.245056	32.0
345.265472	13.0
346.229218	87.0
356.562897	40.0
413.43042	11.0
530.698181	11.0
610.82666	11.0
767.513733	11.0
897.73468	11.0
898.224182	11.0
936.294861	11.0
1292.486328	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215571
PEPMASS=410.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fanapanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O
INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215571
SCANS=4088
145.068481	54.358456
157.076065	64.757195
176.06105	97.833107
180.068405	55.090168
184.087769	78.786591
188.06189	82.581284
190.077606	47.893974
202.078018	110.459534
212.082306	269.495514
228.074875	321.348541
232.088684	101.743164
242.072815	138.335449
252.059036	62.400654
252.094589	198.479645
254.053146	203.742661
256.069916	285.114899
260.084717	98.803787
262.079407	59.476742
272.099701	343.87381
280.089935	169.09404
284.062042	94.354813
288.006592	84.270393
295.078186	61.218906
300.095001	360.515381
304.047882	179.516754
308.023712	97.856705
308.088745	54.315411
324.021423	55.096218
328.030182	668.434631
342.063354	124.338638
344.061615	329.211914
346.040924	1468.186523
346.053558	107.457138
348.034821	728.186218
364.066711	117.548218
366.046509	322.237823
372.057434	1266.337646
390.067291	2079.729736
392.063538	2032.753418
392.082031	56.409706
408.057465	68.51931
410.0737	2964.675781
410.100433	65.732903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215572
PEPMASS=324.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepixanox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2
INCHI=InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
INCHIAUX=PYSOHOOUXFWCFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215572
SCANS=4089
51.023197	73.006523
53.002834	118.579239
56.049702	134.522934
65.038727	61.989864
77.038712	296.418213
84.081352	393.012115
84.52565	12.533107
89.039215	704.283691
91.055031	255.351303
105.033585	231.037003
115.054482	71.806763
116.026123	169.293488
118.040848	55.267807
119.049759	17.924747
121.02771	249.611191
127.053055	187.905289
128.060516	45.318439
129.070282	21.782148
133.029648	470.694153
141.069382	60.393063
147.043365	87.785278
151.041031	41.282497
151.05455	453.841461
152.062042	2967.9104
152.080872	59.131851
152.859528	21.696524
155.049652	259.480316
155.06163	74.742401
155.084564	288.384644
165.070099	419.598358
168.054825	226.261139
168.063278	43.627605
169.062607	45.362896
180.057968	621.764038
181.041351	51.424427
181.054092	72.923164
181.064697	10277.476562
181.080719	83.782471
181.092529	26.888893
183.066299	35.402325
183.080338	312.328979
184.047455	90.232628
184.055191	47.522793
185.062317	209.646194
193.063583	187.161469
196.052795	270.87442
208.050461	282.732483
209.048828	95.632416
209.059753	29401.466797
209.069595	89.232895
209.07518	285.497009
209.170486	10.785372
209.864838	10.577933
210.018326	16.153465
210.416656	17.848
211.043182	46.049198
211.075272	4483.650391
211.086975	68.958145
212.481339	22.897839
224.048599	32.637798
227.068604	175.93457
237.055817	41.979221
237.066177	429.351135
239.000473	41.037872
239.035095	51.857014
239.053131	128.508102
239.070175	48729.078125
239.08934	375.419373
239.282501	16.434137
239.527481	35.733212
239.688232	13.980458
239.802277	20.577419
239.909592	10.224815
239.919525	29.435438
240.062286	98.124474
240.309937	23.674784
240.322739	12.274325
240.385651	17.232367
240.479568	11.2241
240.653168	12.577257
241.557556	16.48834
324.161438	61.025295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215574
PEPMASS=503.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL18872 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1
INCHI=InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37)
INCHIAUX=RVAXPKJGCHKWJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215574
SCANS=4091
58.065254	11729.126953
58.075256	146.077133
58.642292	72.301453
69.033508	115.181519
85.076355	807.594604
99.055771	148.392502
113.071167	5201.222656
114.06826	61.04483
117.058182	85.444298
127.087448	63.849834
129.070953	251.379196
130.065384	9420.928711
130.075394	79.975853
132.081284	1794.219116
143.072083	102.595718
144.06752	52.349949
144.081177	22804.316406
144.094864	167.269379
144.10965	49.884243
145.075562	86.30291
145.210419	26.27244
146.096603	2569.655029
155.086456	14.947072
156.011002	30.890402
156.080963	13483.269531
156.091568	199.116821
156.098099	108.702019
158.096054	3540.826904
159.101715	216.888351
160.075989	47.016434
171.090149	267.952362
172.09938	12073.874023
173.098389	163.351685
173.120026	178.969055
174.209503	11.268542
176.630615	10.495009
183.092682	99.525429
184.075989	1198.856567
198.126358	160.281296
201.102188	7386.632812
212.103897	80.626198
213.102692	16.619455
213.138565	451.42984
218.127899	1175.491089
219.123337	51.316944
224.109634	51.214531
230.128036	138.943069
241.133499	395.960144
258.123016	437.580078
258.139587	37.401535
258.160309	9407.050781
258.182678	46.594517
286.154327	847.272827
343.179108	73.600166
355.176147	51.988354
373.198364	67.076035
373.203491	228.836151
373.22702	52.463398
401.193054	144.683716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215575
PEPMASS=441.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)
INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215575
SCANS=4092
67.054626	95.052834
70.066315	78.692192
80.049263	101.976723
84.080597	64.597626
96.023766	169.868469
110.098755	105.884682
117.058319	50.493816
119.059387	75.196419
120.077873	66.561081
121.040787	128.915543
130.06662	66.133484
131.061462	46.301037
133.077621	221.786102
134.098358	88.386688
145.075729	240.236298
147.05751	167.388062
157.093033	64.260742
159.090729	124.247276
160.064133	95.814529
172.114609	241.363892
173.07048	355.942352
187.1241	258.514435
189.137863	184.866211
190.046341	431.172424
208.034393	213.689194
208.042664	55.383301
210.05217	2466.644287
210.067383	95.127045
215.117447	1067.376099
232.144623	640.662354
236.033188	94.594818
330.084229	326.896118
382.116821	123.815331
404.158936	319.86084
406.153076	289.05661
424.163971	7456.212402
424.194824	72.771217
441.19046	3747.208496
442.216705	29.003668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215576
PEPMASS=338.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voxelotor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1
INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215576
SCANS=4093
77.038521	524.716919
77.044876	63.359005
78.033348	84.457954
79.044891	39.956623
93.057961	68.059189
102.046478	88.845062
103.054031	1286.674561
103.061737	104.44915
104.049927	300.317078
114.03405	60.478405
117.056808	69.802299
118.05294	313.830231
118.065353	176.218002
128.049988	380.523865
130.050385	46.5112
130.065399	4889.475586
130.078781	40.97448
131.060928	3182.835449
131.076996	24.342789
139.040817	35.273609
141.044815	256.408478
142.05545	76.279404
145.077286	198.58284
146.059296	25.630863
157.063141	123.737457
158.071472	9853.203125
158.089188	31.913828
159.054688	87.061371
159.070099	252.056107
160.087952	77.780388
181.072159	15.889484
183.032776	55.562099
186.101089	332.800446
186.108566	75.540253
200.118164	113.519699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215577
PEPMASS=493.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGC-20-1531 (free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1
INCHI=InChI=1S/C26H24N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-15H,16H2,1-3H3,(H,28,29)
INCHIAUX=IXDVRRPNWPOPGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215577
SCANS=4094
43.018867	147.829346
51.022381	61.836468
53.039631	88.017685
65.038681	407.918488
69.033249	52.93351
77.039078	223.952347
79.017258	158.39888
80.026382	76.167725
83.048149	82.0336
91.054115	5598.813965
91.062263	172.846054
92.053322	19.148634
93.033981	207.848297
94.041367	393.29541
95.048843	491.993408
96.044357	78.291023
98.033066	60.124866
106.066063	554.281982
107.05011	90.90654
108.047935	71.644608
108.057945	375.767303
110.03418	62.210869
110.058449	40.663525
111.026566	593.042542
111.043724	609.343811
113.021996	34.645969
119.049873	82.707672
119.059998	158.900986
120.044327	677.207275
121.028702	1213.439575
121.041214	30.358978
122.037239	246.815231
130.063431	173.976212
131.0495	74.47654
135.02504	21.506313
136.020554	77.30024
137.046875	259.940643
138.05513	599.845825
139.02037	207.270584
139.038559	237.493027
140.030518	106.255157
143.085327	14.280939
146.098892	55.338745
147.067657	197.616928
152.034729	657.778625
152.063278	24.318863
154.033081	49.343994
155.016083	775.844971
155.025131	14.633372
155.086655	296.345612
158.057755	105.440735
158.063919	260.873322
159.068069	2773.303467
160.052963	102.525253
160.075516	236.554596
160.087646	20.824806
166.077759	32.191391
168.057495	49.015877
169.050507	61.318832
170.059998	125.93
172.077499	171.253311
173.026138	33.223694
173.042221	56.473675
173.083389	2171.755859
174.100159	39.079941
183.080734	554.550232
184.074493	64.345428
186.053894	191.602478
187.063126	2374.24585
200.069824	283.34314
201.078461	3372.885498
201.099945	57.576923
201.968719	28.988934
202.073212	87.162346
202.086166	49349.773438
202.097412	66.721985
202.104843	298.226746
202.224197	17.689289
202.244263	26.139097
202.497406	16.558455
202.505295	16.818068
202.834503	20.114737
203.051605	32.271027
203.10083	44.333023
203.228592	21.081266
203.265518	21.198183
203.310562	30.083124
203.330826	17.038137
203.4319	23.462938
203.793961	30.876703
203.890701	20.556883
204.145676	15.082377
204.275848	16.405586
204.358917	15.231283
204.781876	14.912241
218.016083	18.710024
229.033066	57.780106
238.122833	33.820335
250.117828	49.55241
251.097015	53.894203
252.1017	193.368271
253.110306	29.422302
266.117798	184.797592
276.099182	112.328239
279.088898	50.09277
280.095184	46.141682
292.063812	2875.253906
292.083862	30.450495
293.063599	100.347115
294.059448	85.704376
294.112732	3543.508301
294.129059	29.692009
296.129944	189.948364
297.13385	90.528214
321.124847	1042.358154
321.135193	90.311119
322.107635	3419.415283
322.13562	34.560776
322.149719	44.142387
341.122223	40.135387
493.142975	3169.241699
494.164398	74.441864
495.16507	25.502502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215578
PEPMASS=453.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138046-43-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1
INCHI=InChI=1S/C31H36N2O/c1-21-16-22(2)30(23(3)17-21)32-31(34)33(27-11-6-4-5-7-12-27)20-24-14-15-29-26(18-24)19-25-10-8-9-13-28(25)29/h8-10,13-18,27H,4-7,11-12,19-20H2,1-3H3,(H,32,34)
INCHIAUX=FMLJREWZCZHGGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215578
SCANS=4095
28.228926	35.830357
39.278786	12.39097
45.033566	1282.398926
55.054459	920.041992
57.070286	29.226206
63.046291	21.966537
67.053337	75.741096
69.070641	80.995926
71.085579	49.465805
79.42971	18.049347
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97.101677	1093.108276
112.112549	385.336578
112.118126	14.648911
119.08522	58.342014
121.087555	42.959293
126.127922	3226.864014
127.119728	38.797058
133.086914	245.641342
134.090515	79.865776
134.09639	61.964252
148.111801	56.008408
161.107269	62.517143
162.089905	47.829433
177.069458	123.396553
178.077011	3540.755127
178.091721	44.043636
178.998138	16.736835
179.00882	27.991945
179.024216	38.854183
179.06134	48.851212
179.08519	94678.578125
179.101349	1037.528442
179.115173	10.741382
179.195206	50.72998
179.204819	28.255054
179.285248	20.127352
179.47084	58.794613
179.479309	74.677132
179.716614	57.86544
179.745468	20.364115
179.884293	27.44742
179.894836	39.0256
179.921051	18.587969
179.949829	62.18264
179.958817	17.870564
179.990082	27.229834
180.004181	36.274933
180.050507	16.079767
180.120041	23.076519
180.13887	29.723577
180.259598	12.136982
180.278229	18.497683
180.301163	44.59005
180.309784	44.17477
180.349869	18.211016
180.376114	19.755747
180.388474	44.981987
180.396454	28.889397
180.576447	34.275848
180.768784	24.872398
180.787781	12.945285
180.878601	19.794884
180.891281	27.922588
181.098312	39.716137
181.25322	21.937681
181.468918	19.057085
181.626587	20.595461
181.707581	18.830509
191.116791	104.492142
194.098114	81.452682
205.07576	76.888512
275.210571	120.569382
453.29126	398.756104
454.293915	180.998383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215579
PEPMASS=329.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cPrPMEDAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)O)c2n1
INCHI=InChI=1S/C11H17N6O4P/c12-11-15-9(14-7-1-2-7)8-10(16-11)17(5-13-8)3-4-21-6-22(18,19)20/h5,7H,1-4,6H2,(H2,18,19,20)(H3,12,14,15,16)
INCHIAUX=PDHWTDJKKJYOGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215579
SCANS=4096
39.021297	27.776026
41.279392	23.553141
43.017025	65.0495
45.035278	20.931271
46.96656	21.337032
58.06535	84.197876
64.977913	181.869736
69.045052	31.200367
82.039116	25.024517
90.993675	128.692337
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108.043213	17.319208
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113.00087	30.104574
117.022743	12.796697
121.051529	29.699617
122.07209	30.056934
133.048553	29.598841
134.045853	46.187141
134.050339	22.826616
135.065872	85.769104
138.064026	44.815674
149.082092	23.053867
150.062744	53.300255
150.066055	17.081802
160.062759	30.242729
165.07579	37.860703
173.070755	15.906282
173.083389	10.228252
174.075409	107.217339
175.097961	41.703995
181.028824	24.421267
190.075043	22.088251
191.104462	365.555328
206.092178	23.327929
217.118439	188.433685
229.049606	32.215477
231.134171	26.39905
233.115585	30.494686
235.128372	36.177212
247.129425	649.934631
248.13826	75.917511
267.07254	12.124352
269.0802	112.760239
281.091278	682.688538
282.102234	10.263811
287.09137	24.160994
293.083557	33.580196
293.092041	96.432365
311.101898	464.05423
329.112366	556.606018
329.126312	57.850121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215580
PEPMASS=274.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mopidralazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)n1Nc1nnc(N2CCOCC2)cc1
INCHI=InChI=1S/C14H19N5O/c1-11-3-4-12(2)19(11)17-13-5-6-14(16-15-13)18-7-9-20-10-8-18/h3-6H,7-10H2,1-2H3,(H,15,17)
INCHIAUX=JBVCSNJKVNKDHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215580
SCANS=4097
39.021626	111.0
43.028591	127.0
52.01757	123.0
53.03812	238.0
53.492619	11.0
54.032093	226.0
62.058655	74.0
68.036148	93.0
68.0504	53.0
75.992943	11.0
80.032265	35.0
80.04866	178.0
80.056152	113.0
86.059235	194.0
94.052841	87.0
106.775764	11.0
123.067108	143.0
124.075569	3063.126709
124.083244	64.0
124.282768	51.0
124.713875	32.0
124.801582	13.0
125.159775	13.0
137.082245	38.0
151.087311	449.0
152.000076	11.0
154.145325	46.0
157.75415	11.0
179.094452	63.0
180.098587	240.0
183.318573	54.0
217.105515	84.0
227.56366	11.0
275.472931	11.0
316.710632	11.0
498.588379	11.0
605.446045	11.0
832.329468	11.0
932.539856	11.0
971.733521	11.0
992.582581	11.0
1123.817749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215581
PEPMASS=299.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz ICT 322 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12
INCHI=InChI=1S/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3
INCHIAUX=NVYPANNIKFKQTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215581
SCANS=4098
42.032394	210.935699
44.048409	109.42691
53.038288	79.89682
55.052792	73.225212
67.040611	103.814011
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68.04863	270.104309
70.064766	145.507019
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96.080353	93.250244
97.052025	544.635864
107.046967	61.196468
108.080902	429.508545
110.096298	4304.814453
116.04924	7616.07959
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145.281357	23.388704
156.101746	11678.982422
299.13855	2121.44458
300.140106	140.610596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215582
PEPMASS=280.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etheofazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(N=NN(C)C)nc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C11H17N7O2/c1-6-18-7-8(12-10(18)13-14-15(2)3)16(4)11(20)17(5)9(7)19/h6H2,1-5H3
INCHIAUX=OAQSALGVFQVOGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215582
SCANS=4099
39.020943	287.779358
41.036953	164.759079
42.032345	1601.049316
52.017426	795.562866
53.01231	950.656982
54.03294	4276.914062
54.041451	148.049347
56.048714	190.434494
66.020485	1101.817871
66.032227	491.127106
67.028366	3585.134766
67.040253	260.232727
68.039223	97.765869
68.049065	2737.673584
69.044403	1570.005005
78.033821	847.573486
79.028076	298.037018
80.048843	189.26593
81.044434	7620.160156
82.052261	337.140015
93.044075	1362.803223
94.039986	3748.824951
94.052162	408.023438
95.023193	227.347275
95.060226	5259.020508
103.066025	57.458698
105.044449	776.246643
107.023582	195.982452
107.047554	3510.453857
107.061798	250.123428
109.063248	104.815659
110.071976	198.014404
113.64875	36.461266
119.0233	118.06118
120.054596	1361.494385
121.038689	338.136505
121.077309	113.139175
122.071266	9984.555664
123.055374	1217.502441
123.068489	190.772049
124.050522	244.036102
134.033966	93.192009
134.072174	938.351074
135.018555	319.427917
135.042755	4013.049805
135.064926	187.521454
136.039505	66.849678
136.051254	176.953812
136.085983	339.706055
147.066315	423.000824
148.051208	857.597473
150.066574	2376.834961
152.046555	54.380165
163.037994	465.394958
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163.098251	228.118729
164.070953	483.804077
166.060333	878.081299
180.064026	103.656723
180.076202	535.769531
192.064621	1285.939697
205.069794	94.813828
207.087845	4809.453613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215583
PEPMASS=416.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NNC45-0781 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2
INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215583
SCANS=4100
39.021439	166.49324
41.023777	43.85231
41.037998	237.113251
42.032391	177.386765
43.040424	588.359985
53.007504	29.630316
53.036709	38.65358
54.032814	148.19278
55.047661	38.17907
55.05352	2109.258057
56.048687	8105.844238
58.065651	188.332214
68.049019	88.785774
69.069595	1340.522461
70.05114	25.236261
70.064484	9960.726562
71.078293	20.727428
71.084877	48.679363
72.079544	461.673248
72.086052	117.857216
77.03894	41.302219
79.053276	60.488651
81.069778	44.079685
84.080498	376.357605
91.054077	6495.52832
91.065834	82.054916
91.974037	42.522861
96.081001	938.540955
98.048256	29.360832
98.07296	57.705238
98.096512	28612.412109
98.107117	189.380768
98.115326	46.503208
98.384804	14.308914
98.61956	19.4842
98.733452	13.896204
98.945641	20.118099
99.298576	14.166636
99.716209	20.628372
103.053802	148.728745
105.032867	81.881752
115.053955	295.031372
121.03009	23.717154
121.06353	230.156815
123.044434	250.633606
129.068298	44.697395
133.064743	13.229032
141.068069	29.688612
147.044495	319.855591
167.085083	41.407051
178.077591	70.649422
179.085953	29.871553
192.137817	711.301941
197.060455	271.666199
210.068207	19.254284
211.113449	74.394699
223.073776	48.909225
224.086792	86.698326
225.08284	93.807091
225.091599	1855.454834
241.086655	139.984543
312.159515	166.293594
317.119659	84.048004
345.148895	117.50174
414.210754	15.087865
416.222076	10639.349609
416.248566	43.767647
416.26236	16.575268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215584
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fevipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215584
SCANS=4101
59.061413	12.642671
62.989109	48.09866
117.059166	81.445549
144.067261	22.683453
145.076065	17824.646484
145.088181	122.52327
145.931793	11.547639
146.072784	232.284286
146.08606	68.511139
175.036438	287.587311
175.044891	24.682531
190.073608	1428.764893
190.08197	108.227219
248.07341	20.618017
249.081604	39.490963
268.081482	172.406647
276.046722	33.015846
299.086121	49.481091
308.096039	29.926975
323.082031	81.170456
327.051575	110.100357
328.066589	469.033508
328.101624	840.202271
333.05127	12.793886
347.064484	1272.349243
347.071075	73.84623
347.083282	52.671249
348.108643	248.510056
350.113495	50.70351
356.078918	145.030182
361.081421	145.248505
364.100311	34.573097
381.088074	426.17691
387.077789	183.918228
407.087067	7018.021484
407.111755	15.654572
427.093811	9142.34082
427.117554	102.527412
427.121735	19.445383
427.232666	10.454522
428.936066	11.11608
429.092651	392.217407
429.264679	13.114514
430.550354	13.888036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215585
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=73694-50-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O
INCHI=InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3
INCHIAUX=CSSJMOBIYDNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215585
SCANS=4102
23.537289	11.0
26.325428	11.0
41.035851	113.0
43.053326	84.0
43.131687	12.0
55.053528	75.0
57.068771	285.0
63.26215	11.0
64.861176	11.0
65.039658	137.0
67.053825	206.0
77.037071	98.0
79.055153	225.0
80.047722	103.0
91.054131	565.0
95.766548	11.0
96.081894	72.0
101.430275	11.0
103.054909	97.0
105.031799	99.0
105.068825	244.0
105.075264	149.0
107.048592	74.0
107.069725	116.0
109.084572	104.0
117.069923	104.0
117.677383	31.0
118.077629	197.0
119.085541	2087.796387
119.095757	59.0
119.906143	12.0
122.063828	87.0
124.069839	171.0
124.076195	1928.0
128.239349	11.0
133.097351	107.0
134.059647	382.0
134.833405	21.0
135.068771	42.0
136.07486	449.0
138.054901	157.0
138.071503	79.0
147.068192	78.0
152.070877	3140.0
152.124039	12.0
153.566727	33.0
154.118027	47.0
160.024902	82.0
161.131943	1254.786621
161.24115	29.0
166.249359	21.0
171.118362	50.0
172.978622	11.0
173.276199	11.0
194.628571	88.0
224.103577	54.0
226.182114	11.0
236.107788	110.0
237.115219	120.0
238.161148	48.0
239.13652	78.0
246.236725	96.0
253.148346	132.0
265.106171	105.0
266.153778	189.0
267.167694	173.0
283.156799	178.0
293.180145	70.0
294.177002	195.0
297.19809	109.0
304.476868	11.0
310.167969	106.0
312.196014	360.0
322.176056	71.0
325.650024	11.0
327.386902	11.0
338.16217	104.0
340.190613	3562.00293
340.22168	157.0
341.401764	11.0
342.51123	43.0
343.183014	26.0
343.727295	11.0
358.202057	251.0
358.223755	11.0
358.259399	23.0
361.886414	11.0
388.346924	11.0
446.454773	11.0
451.780273	20.0
467.063293	11.0
492.114594	11.0
557.005066	11.0
666.14679	11.0
693.252014	20.0
698.837585	11.0
710.980164	11.0
711.734192	11.0
770.591187	11.0
873.292847	11.0
1036.400024	11.0
1104.109009	11.0
1113.228882	11.0
1192.977173	11.0
1228.231934	11.0
1296.636475	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215586
PEPMASS=342.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=116686-15-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3
INCHIAUX=DIIYLGZNZGPXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215586
SCANS=4103
43.018944	105.717636
79.041016	190.329803
221.064713	542.588745
248.049896	194.005585
344.121002	159.77623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215587
PEPMASS=477.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215587
SCANS=4104
46.064041	2144.730713
143.071777	33.761547
144.080231	176.599487
159.068237	247.279388
172.074051	386.215942
215.057693	116.595184
250.988846	101.280365
250.996613	182.191132
252.994431	128.238449
264.973206	31.311211
265.98056	322.462677
268.985107	83.32029
277.974335	147.610962
278.97226	199.547028
278.988556	5810.367676
279.000244	33.745193
280.986633	2813.321777
281.009766	55.307449
293.976471	6571.359863
293.999359	98.180794
295.973083	3475.354248
296.971802	81.022469
322.008698	767.463074
322.024811	75.552353
323.014709	8644.351562
323.029877	224.833435
324.005707	424.919434
325.013367	2915.925781
352.101715	62.58873
388.000275	5377.277832
389.997803	3457.984375
432.026794	6977.55127
432.053192	84.405716
434.024261	4285.004883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215588
PEPMASS=300.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cancer-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1
INCHI=InChI=1S/C15H13N3O2S/c1-15(2)9-20-14(19)18(15)13-17-12(8-21-13)11-5-3-10(7-16)4-6-11/h3-6,8H,9H2,1-2H3
INCHIAUX=OLHKCEIOFAUDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215588
SCANS=4105
20.005608	124.0
26.564543	11.0
29.028643	11.0
42.033958	87.0
55.052734	725.0
62.015354	116.0
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70.170815	27.0
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76.0532	11.0
89.040115	84.0
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96.34687	108.0
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114.033798	229.0
116.04306	186.81366
116.050415	2517.530518
116.071136	87.0
116.51828	37.0
117.723389	34.0
118.178825	11.0
127.027466	123.0
127.926521	11.0
131.059525	88.0
132.136948	87.0
133.012283	290.0
136.911285	11.0
141.042877	215.0
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157.038895	93.0
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159.01265	502.0
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160.052734	92.0
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188.035339	96.0
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201.011002	219.0
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201.449097	13.0
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228.04631	131.0
229.134827	15.0
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240.625229	11.0
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255.625809	11.0
256.089691	823.610229
256.099762	151.013138
256.110687	78.0
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299.215973	80.0
300.07782	11.0
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459.949005	11.0
537.54718	11.0
795.872864	11.0
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910.855042	11.0
1140.622314	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215589
PEPMASS=275.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adelmidrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO
INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215589
SCANS=4106
39.021469	185.583694
42.032482	319.115173
43.016171	203.8871
43.053783	100.08284
44.048325	5331.038574
44.052929	241.885117
45.032448	371.457092
53.037529	263.373291
55.017124	1242.376343
55.053406	4652.78125
62.059593	5288.923828
62.071579	56.921089
65.037773	209.834702
67.053986	641.851135
69.068863	400.304993
70.028397	265.950775
71.04715	85.200706
77.037689	267.544891
79.053986	3715.076904
81.06929	1531.357666
82.064651	256.999573
82.076279	72.920715
83.048782	180.90361
83.085419	419.164856
83.093002	71.137711
84.078697	133.33728
85.052368	249.908783
91.053894	679.199463
93.069504	155.763107
96.081894	230.410156
97.100044	191.487122
98.05954	574.980286
99.044189	813.871826
105.068764	212.906464
107.084747	492.694458
117.070099	148.288376
124.112381	2018.286865
125.098473	139.272476
152.108322	571.043518
153.091125	103.666565
168.137695	862.698181
196.132858	8955.504883
196.151947	106.076309
197.116714	419.439362
214.143478	2734.577637
239.174316	352.461487
257.186401	266.118439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215590
PEPMASS=405.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzquinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215590
SCANS=4107
44.011879	3641.664551
44.047642	158.756149
53.038185	597.257751
55.017185	363.977142
55.053398	1026.731812
56.048847	255.694733
57.068527	83.958626
58.064461	91.681374
68.04892	363.488708
70.065079	281.82959
72.031586	76.190735
72.04393	23289.179688
72.054558	258.656433
72.080185	1231.633911
73.04071	83.379951
74.096291	1816.226685
79.054802	188.438187
80.048996	591.807007
81.033157	1637.923584
82.064796	200.418259
83.048721	745.791748
84.080338	128.405487
86.096123	930.820801
91.053703	181.099762
94.066597	103.656342
95.073418	234.213333
96.044945	72.201759
97.089828	118.08683
98.060471	68.372749
98.09594	257.828003
100.075699	19245.939453
100.087097	243.572693
105.069	432.118927
107.049049	103.094048
108.042931	68.659592
108.055138	62.878845
109.089493	59.716572
110.061882	78.203423
110.095421	126.297752
112.075539	91.740334
112.112038	1461.744995
117.069107	190.065323
118.039436	84.543533
119.048599	72.32122
121.06414	113.250916
124.111908	686.769165
126.0923	281.930786
126.127815	2339.828369
128.107132	1458.764282
129.071182	112.921875
131.049469	135.990982
131.072678	94.947441
133.063904	470.777435
135.043106	112.1092
135.081268	173.718292
140.106262	64.730583
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146.072845	317.231201
147.067535	86.879707
148.051453	106.980553
149.060486	60.677368
150.067505	1087.723389
150.077011	92.887466
151.076523	438.219116
154.122375	24398.251953
154.137833	205.78064
155.083267	83.750725
157.065369	133.491959
160.07518	283.427399
160.088379	197.220932
161.059601	232.843216
164.084061	156.765778
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168.079041	63.379509
171.081726	104.316658
174.053299	74.452888
174.091309	127.082161
175.063675	200.381592
175.07605	207.817062
175.097549	128.608368
176.070969	1031.445679
176.085281	185.776566
177.089905	828.776978
178.060349	82.862694
184.088806	92.222878
185.095886	115.14534
186.092392	59.313553
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189.092346	194.996689
190.072693	70.500473
190.086639	2200.815674
190.102264	64.960945
191.108597	238.536743
192.101746	4231.591797
193.085617	2659.085938
197.081009	108.528931
198.090363	169.0504
198.104187	111.24942
199.099808	256.767487
200.078934	65.088928
201.092911	261.167755
202.085419	216.474472
204.101288	425.325989
205.109818	2034.558228
212.106323	163.669128
214.086731	169.538696
215.106735	90.904808
216.102707	176.841476
218.116791	1940.994141
225.090012	94.53968
226.086639	228.340042
227.092758	531.207947
228.080368	109.014091
228.101608	713.726257
229.122284	122.979515
230.12619	72.841988
234.118668	61.381153
240.105042	101.208153
241.109146	102.16053
242.11705	3085.116455
242.137787	73.249199
243.101852	361.045929
244.109268	65.134407
244.132935	9087.373047
254.118851	61.302345
255.099625	117.529213
256.092957	144.604889
270.112305	398.4021
272.128326	7376.912109
290.138947	311.896057
316.192505	72.379364
317.192749	99.698753
329.188416	515.778015
343.201202	466.126892
345.199371	60.508327
345.216888	26370.328125
345.238617	96.470154
346.10025	64.259239
347.227417	141.910049
405.241211	452.303192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215591
PEPMASS=410.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fanapanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O
INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215591
SCANS=4108
74.040367	36.004513
188.062607	135.042587
204.056702	120.717888
206.050842	189.056946
208.06813	225.029877
212.079224	123.889442
226.057251	143.28862
228.073837	494.203491
230.088348	112.678352
232.086624	161.42215
236.064056	112.546135
236.997818	69.2929
240.040543	96.253151
252.094101	416.381012
254.053818	114.203957
256.07254	131.937897
262.079987	111.553818
266.096161	55.325432
272.099396	516.071289
280.090088	187.265808
282.084961	87.733788
294.029968	109.988098
300.037659	153.752335
300.095459	537.874939
308.020172	110.552597
318.043701	166.232208
322.056732	71.733437
328.030487	914.841064
332.001099	28.328043
340.04303	73.597748
344.019379	101.149422
344.0625	312.044678
346.02298	83.633804
346.04007	1667.211426
348.036957	619.003235
354.042755	164.865372
361.062256	68.973373
366.049805	454.783661
372.055664	1782.139648
389.970459	27.194696
390.066406	2241.650879
392.062714	1860.284668
410.072754	4105.483887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215592
PEPMASS=432.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fanapanel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O
INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215592
SCANS=4109
51.765259	11.0
72.132874	11.0
87.91143	11.0
92.366684	11.0
108.042145	128.0
118.397469	11.0
123.079308	69.0
146.512558	11.0
158.117325	117.0
159.082565	74.0
187.955658	11.0
299.093719	78.0
302.834747	11.0
351.964203	11.0
414.045441	88.0
418.885254	20.0
432.054016	93.0
495.744781	11.0
512.160339	11.0
531.924988	11.0
608.386658	11.0
706.397705	11.0
728.279236	55.0
850.35083	11.0
869.787598	11.0
882.711914	11.0
1137.823486	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215593
PEPMASS=324.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepixanox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2
INCHI=InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
INCHIAUX=PYSOHOOUXFWCFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215593
SCANS=4110
91.05471	92.577675
121.028755	269.941711
127.053543	174.876541
133.029587	182.406372
151.05304	444.102539
152.062668	3514.427246
167.086761	91.921638
168.056549	317.241577
180.057312	553.279602
181.064804	7366.02002
209.060181	17344.068359
209.082016	57.889748
209.749634	137.518005
210.195099	17.436901
211.064301	115.509758
237.066544	226.051956
239.070236	27572.705078
239.088867	102.841911
239.248901	27.531208
240.446274	13.124828
240.594208	29.625515
240.629456	14.249658
241.223633	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215594
PEPMASS=503.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL18872 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1
INCHI=InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37)
INCHIAUX=RVAXPKJGCHKWJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215594
SCANS=4111
58.064369	8349.332031
58.073544	155.825287
59.061832	64.687202
85.075851	424.743988
99.054474	107.87851
113.070961	3569.016113
127.050758	107.620697
129.06955	343.577118
129.103424	68.401527
130.06517	5509.648438
130.077927	147.382812
132.080582	1340.327148
143.071274	101.626266
143.078506	133.410202
144.080612	17303.90625
144.09259	278.295685
146.09642	1334.680176
147.092178	55.903362
155.081161	88.841019
156.080566	9827.366211
156.090225	67.741898
156.098557	77.458916
158.058563	36.460602
158.096817	2706.859863
159.090744	508.162598
171.091782	201.274231
172.099625	7972.5625
172.111404	50.78442
173.90358	28.895208
174.103729	102.336998
183.092697	154.224762
184.075043	1107.268311
197.108002	76.983208
198.129898	110.378616
201.1026	6996.208496
202.086334	129.864929
202.119476	17.375845
212.102234	168.197189
213.138855	564.58667
218.129593	724.263123
228.113663	69.456078
241.098541	55.035145
241.13269	346.966095
242.129318	120.23082
258.123627	220.915817
258.145935	161.676895
258.159943	8865.209961
261.049622	26.21314
286.155731	426.677002
328.179535	66.802139
373.203064	357.376221
401.198792	247.25415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215595
PEPMASS=525.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL18872 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1
INCHI=InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37)
INCHIAUX=RVAXPKJGCHKWJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215595
SCANS=4112
30.111715	11.0
74.131447	11.0
78.494133	21.0
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102.095718	11.0
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131.084686	114.0
145.084534	117.0
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166.999481	100.0
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169.086334	63.0
172.09816	278.0
173.994339	21.0
179.004074	77.0
188.826569	11.0
193.866806	11.0
201.103714	43.0
209.081421	57.0
213.134201	116.0
214.949448	11.0
215.10376	128.0
243.104446	92.0
245.709595	20.0
259.07254	11.0
301.153442	106.0
309.924591	50.0
315.066467	83.0
316.867188	11.0
347.581696	11.0
348.050354	93.0
367.133942	98.0
368.353729	146.0
410.27655	11.0
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423.2005	92.0
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525.25415	151.0
525.27002	225.0
615.099243	11.0
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790.193909	11.0
800.842957	11.0
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1116.563965	12.0
1146.251587	11.0
1179.476318	11.0
1221.987427	11.0
1263.106567	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215596
PEPMASS=441.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)
INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215596
SCANS=4113
114.066269	67.0
121.064651	113.0
125.061401	122.0
145.075073	108.0
171.093704	88.0
188.130112	89.0
204.343979	11.0
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232.14975	54.0
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290.082275	11.0
331.083099	121.0
348.100189	75.0
356.30304	11.0
424.16037	533.156372
425.219055	97.0
441.184906	327.0
531.44696	11.0
545.632141	11.0
629.94281	11.0
844.133667	11.0
960.58374	11.0
1045.317749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215597
PEPMASS=441.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MT-7716 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21
INCHI=InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)
INCHIAUX=PJANMOWVUZBDQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215597
SCANS=4114
39.780964	70.934036
42.032299	402.851349
55.053421	1616.36438
56.048748	2162.821045
57.069145	58.346073
67.054115	179.497055
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84.080742	12261.175781
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147.055328	4356.571777
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152.06163	1050.894775
153.049454	23.122007
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153.069977	68881.78125
153.084808	786.921936
153.428574	85.277756
153.436356	63.074741
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154.148483	38.836605
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154.459427	26.647045
154.698547	22.315807
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175.050171	1831.735474
206.086517	45.712849
206.092545	2352.671875
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230.129196	4556.185547
258.124634	2003.445801
259.123627	22.518944
272.139069	266.575439
273.142639	91.04348
289.165527	11490.875
290.182465	81.387184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215598
PEPMASS=338.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voxelotor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1
INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215598
SCANS=4115
41.037243	53.460693
43.01685	38.393288
63.026653	25.10067
77.038216	437.640533
78.034554	20.166599
79.020432	17.721954
79.05452	29.896973
80.947037	19.453146
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92.049469	89.615486
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111.080498	10.017166
114.035294	42.614483
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159.05542	96.571968
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186.102783	436.650513
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297.107513	14.140786
337.165375	11.631951
337.199066	11.264389
339.180786	15.192265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215599
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGC-20-1531 (free base) [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=IXDVRRPNWPOPGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215599
SCANS=4116
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321.123566	1222.518433
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493.142853	3184.735352
493.243042	28.923571
494.166687	68.005531
495.138458	147.585785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215600
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138046-43-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FMLJREWZCZHGGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215600
SCANS=4117
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453.2901	374.640442
453.303741	105.244057
454.292389	192.728638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215601
PEPMASS=329.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cPrPMEDAP [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=PDHWTDJKKJYOGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215601
SCANS=4118
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294.07547	48.195671
311.101532	553.268738
329.112976	924.664429
330.118439	11.908011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215602
PEPMASS=299.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz ICT 322 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12
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INCHIAUX=NVYPANNIKFKQTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215602
SCANS=4119
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215603
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etheofazine [M+H]+
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INCHIAUX=OAQSALGVFQVOGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215603
SCANS=4120
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215604
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215604
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416.222137	11845.986328
416.251801	61.430805
417.252136	83.478249
417.554047	20.231991
417.690857	26.680376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215605
PEPMASS=427.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fevipiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2c(nccc2)n1Cc1c(C(F)(F)F)cc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)
INCHIAUX=GFPPXZDRVCSVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215605
SCANS=4122
43.019066	86.371971
81.068863	16.794003
123.042915	30.61647
144.06897	122.313446
145.075821	17723.087891
145.082932	115.93409
145.088898	106.886024
145.09906	74.930725
145.949646	15.063547
145.991714	13.797697
146.071594	231.731735
146.38913	11.903752
175.035294	276.931488
183.059891	28.219912
189.065674	65.988106
190.073654	1895.734741
203.079697	18.472647
225.071442	23.781214
249.083099	71.527016
268.083466	73.77932
327.080627	10.905072
328.067261	280.871246
328.079468	88.266159
328.088806	28.188406
328.100739	848.220459
333.049866	90.658333
347.05542	39.304325
347.065948	1446.05481
347.079102	95.541229
348.060455	110.46994
348.065704	69.346451
348.107361	183.036499
356.085419	137.20755
361.074768	59.450302
361.089691	46.218445
362.084198	40.1199
363.095703	66.068176
364.098328	18.86282
367.077332	31.156725
369.083008	37.535213
381.088501	687.384338
382.08725	40.040665
387.082489	175.175507
407.086853	7694.425781
407.116058	24.25856
409.08374	236.391251
426.245667	41.774296
427.093079	10991.297852
427.115143	73.940979
428.127533	24.997982
429.083191	69.831177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215606
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=73694-50-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(COC(=O)C(C)c2ccc(CC(C)C)cc2)c(CO)c1O
INCHI=InChI=1S/C21H27NO4/c1-13(2)9-16-5-7-17(8-6-16)14(3)21(25)26-12-18-10-22-15(4)20(24)19(18)11-23/h5-8,10,13-14,23-24H,9,11-12H2,1-4H3
INCHIAUX=CSSJMOBIYDNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215606
SCANS=4123
24.185404	11.0
38.016777	160.0
55.05357	67.0
56.772854	11.0
57.069962	982.0
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69.06945	142.0
77.039108	585.0
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78.033401	103.0
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81.056732	155.0
87.095001	154.0
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92.048843	146.0
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100.439644	93.0
103.05452	157.0
105.070686	776.0
106.064827	505.0
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107.082985	59.0
108.079948	575.781372
110.059738	93.0
110.086098	24.0
117.069267	225.0
118.064667	116.0
118.080032	230.0
119.085548	2486.0
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120.892105	11.0
122.062096	227.0
123.081245	99.0
124.075653	2312.0
124.092186	84.0
124.503677	11.0
124.812309	11.0
134.060165	1096.0
135.06839	93.178986
136.075058	1442.0
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138.055069	311.0
140.060867	100.0
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150.054688	84.0
152.070114	3348.039551
152.083542	107.0
152.08934	115.0
152.799088	45.0
153.069336	155.0
155.180725	132.0
161.131775	2490.787842
161.213409	12.0
162.144028	56.0
162.300049	36.0
167.056427	117.0
167.084839	29.0
173.131561	89.0
208.124191	55.0
209.086014	81.0
209.113266	98.0
210.092346	181.0
213.111328	23.0
215.795441	20.0
224.113098	59.0
225.11821	98.0
239.131882	77.0
239.151306	83.0
239.175598	11.0
239.899979	97.0
252.137619	105.0
266.151062	518.999146
266.194489	79.0
266.381592	76.0
267.14859	86.0
276.767853	98.0
280.130341	98.0
280.217102	11.0
281.180176	82.0
283.116608	101.0
283.124542	94.0
284.161896	174.0
294.181824	515.031189
296.203186	264.0
297.8461	38.0
299.140442	62.0
310.182343	87.0
312.198303	476.0
327.614868	11.0
330.806519	11.0
340.164337	153.0
340.19043	7340.0
340.216461	92.0
341.271759	30.0
341.805847	29.0
342.261871	29.0
342.337433	12.0
343.56485	11.0
344.04245	13.0
347.769714	15.0
348.519928	12.0
358.201691	177.0
479.335846	11.0
513.612305	11.0
595.759216	46.0
636.251343	11.0
715.361938	11.0
740.036316	11.0
1036.333862	20.0
1106.718018	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215607
PEPMASS=342.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=116686-15-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc(Oc2c(F)cc(F)cc2)c(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C15H13F2NO4S/c1-9(19)10-3-5-13(18-23(2,20)21)15(7-10)22-14-6-4-11(16)8-12(14)17/h3-8,18H,1-2H3
INCHIAUX=DIIYLGZNZGPXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215607
SCANS=4124
43.018471	514.426758
79.042274	85.772583
91.054817	78.596512
108.04528	244.887924
198.021332	87.373459
221.064468	1269.927124
248.052124	602.584595
263.0737	48.510246
344.12262	140.382797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215608
PEPMASS=477.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
INCHI=InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
INCHIAUX=KCFYEAOKVJSACF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215608
SCANS=4125
28.014187	106.0
46.064804	1257.0
49.319229	11.0
51.965679	11.0
60.813805	11.0
123.077759	11.0
143.351364	11.0
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151.733154	102.0
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169.049667	78.0
170.061996	114.0
172.080994	340.0
172.103943	99.0
187.063126	118.0
198.00206	108.0
201.747925	11.0
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236.982422	89.0
248.977798	173.0
250.993347	456.0
252.8414	14.0
252.984451	90.385559
252.990692	198.614441
265.979645	207.0
276.982147	70.0
278.98764	4839.0
278.998505	197.0
280.416931	22.0
280.986267	1689.140259
293.975403	5835.532715
295.974609	2409.0
297.848816	32.0
299.050812	34.0
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304.326691	91.0
307.00946	140.0
307.998199	96.0
309.082397	143.0
322.007111	814.526611
322.946686	12.0
322.99469	103.0
323.015472	7271.021484
323.037018	70.0
323.12735	13.0
323.613129	40.0
324.002625	285.0
324.01355	366.568634
324.693329	11.0
325.013275	2914.968506
325.038696	77.0
325.993652	43.0
326.248901	24.0
326.291473	48.0
328.661865	68.0
353.111938	86.0
375.128296	11.0
385.983368	69.0
387.55246	57.0
387.999786	4216.419434
388.121582	30.0
390.001282	1913.49231
405.243958	62.0
425.375061	97.0
432.027008	5417.099121
432.070892	43.0
432.083954	27.0
433.057404	87.0
433.658997	13.0
433.98938	67.0
434.024689	2960.314209
434.156281	27.0
434.306824	39.0
434.558899	46.0
435.440063	11.0
436.253235	45.0
437.116425	35.0
455.809113	122.0
477.079346	32.0
478.08844	54.0
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498.298065	94.0
500.273865	11.0
535.263611	11.0
759.015686	86.0
789.2099	11.0
846.386475	11.0
870.980896	11.0
1136.658447	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215609
PEPMASS=300.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cancer-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)COC(=O)N1c1nc(-c2ccc(C#N)cc2)cs1
INCHI=InChI=1S/C15H13N3O2S/c1-15(2)9-20-14(19)18(15)13-17-12(8-21-13)11-5-3-10(7-16)4-6-11/h3-6,8H,9H2,1-2H3
INCHIAUX=OLHKCEIOFAUDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215609
SCANS=4126
55.054516	580.341187
69.008934	501.913788
69.070755	70.029526
71.991631	89.304764
73.066681	138.135468
85.969765	100.230057
89.039452	200.410965
114.033722	91.791428
116.049377	1743.693726
123.117302	82.826912
129.046707	102.853348
131.060852	41.435776
133.010834	435.741241
141.041992	92.253265
146.006592	230.475861
157.039001	194.33075
158.006714	87.242271
159.013443	435.271545
160.021866	1166.875977
173.016983	268.855621
175.031784	66.985924
185.013046	50.55558
201.011658	248.986557
202.044754	400.350311
214.03717	48.470161
214.068497	51.274445
228.022171	6416.878906
228.043945	32.511715
230.017853	77.609077
246.032486	77.793266
256.091064	222.021408
300.080139	490.8508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215610
PEPMASS=275.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adelmidrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCC(=O)NCCO)NCCO
INCHI=InChI=1S/C13H26N2O4/c16-10-8-14-12(18)6-4-2-1-3-5-7-13(19)15-9-11-17/h16-17H,1-11H2,(H,14,18)(H,15,19)
INCHIAUX=PAHZPHDAJQIETD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215610
SCANS=4127
43.018372	101.662811
44.050068	6583.3125
44.056305	305.870575
45.033909	438.560577
53.038174	284.804443
54.034428	161.165573
55.017944	1543.210449
55.05463	5470.233887
57.033401	515.201416
57.070274	236.242294
60.045311	118.996956
62.060303	5483.933105
65.039131	139.466309
67.054665	604.096802
69.069992	255.299118
70.029572	314.54007
77.037659	191.948212
79.05468	2732.592041
81.069946	1611.582153
83.048874	164.115631
83.085091	541.154358
91.05426	966.655579
93.07029	174.74617
95.086357	110.137779
97.101204	677.529968
98.059807	793.779053
99.042763	123.970062
107.085426	647.625732
124.111649	1902.416748
125.095795	315.38443
134.094955	86.965073
152.10672	602.466187
152.124207	24.344648
168.136185	615.823975
196.132568	7426.632324
196.146545	67.669456
197.116806	510.803986
214.143921	2877.093262
215.151779	101.207726
239.174118	306.780914
257.185944	262.743896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215611
PEPMASS=427.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzquinamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215611
SCANS=4128
20.247984	11.0
60.43227	11.0
72.04422	126.0
72.890541	22.0
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100.367256	23.0
110.095985	91.0
131.460968	11.0
139.615112	11.0
227.620682	11.0
269.335083	11.0
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328.01297	11.0
345.220367	86.0
416.395081	11.0
538.203674	11.0
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847.648071	11.0
891.326416	11.0
937.775024	11.0
941.511047	11.0
1032.151733	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215612
PEPMASS=405.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzquinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
INCHI=InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
INCHIAUX=JSZILQVIPPROJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215612
SCANS=4129
44.013676	3638.550781
53.038692	425.568665
55.017925	487.355621
55.054543	412.336273
56.049744	220.580154
70.065948	195.615143
71.959526	60.915401
72.044456	18808.103516
72.054268	63.887726
72.081291	1167.828247
72.096817	60.672066
74.096855	936.089722
77.039757	125.250648
79.043182	125.462143
80.05011	374.174927
81.033371	1286.974487
83.048973	529.137024
84.079384	98.384857
86.096214	539.502869
91.053368	123.572845
98.060608	167.858475
98.096527	292.916962
100.075844	14848.796875
105.069901	451.811951
107.048859	107.265274
112.11219	1005.54657
117.07061	223.257965
118.039894	104.027672
120.056709	110.972328
124.112198	435.85849
126.092354	183.128464
126.128349	1956.271484
128.10762	898.549866
131.074081	89.524803
131.083939	93.370232
133.064713	489.83551
135.045212	78.034988
146.072281	193.65744
149.058517	120.895042
150.068222	849.525146
153.070068	98.65744
154.076324	45.637077
154.122498	18252.142578
154.136307	110.148827
155.541885	16.272585
159.078995	189.725845
161.081757	139.978073
161.091721	76.40522
164.080704	107.230286
165.090286	1886.802368
175.09935	72.174934
176.07106	618.510498
176.082169	147.547318
178.092209	94.237595
181.086227	130.594772
183.103943	99.34256
189.078049	67.895042
189.091003	101.607834
190.086273	1170.009888
190.098846	78.364494
192.101593	3605.884033
193.085129	2302.596191
199.072083	90.244911
199.09761	79.867363
201.092422	125.406792
203.094208	96.902351
204.098114	253.909561
205.109238	987.056946
211.075287	71.727417
213.115906	262.913818
215.105865	95.384857
216.101212	136.021927
218.116211	1586.721558
226.084229	227.433228
227.092529	331.371216
228.081833	80.182243
229.080215	73.104958
242.116989	2171.494629
243.131332	125.119583
244.103668	90.797386
244.132629	7952.077637
244.145294	71.902351
245.146393	82.677803
255.103409	145.581726
257.102661	139.285645
272.12796	5131.71582
290.139557	150.475189
301.190613	231.705475
329.185822	384.839691
343.202118	495.938049
345.217102	21146.1875
345.237549	239.121155
405.239075	668.407349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215613
PEPMASS=432.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fanapanel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O
INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215613
SCANS=4130
20.705673	11.0
55.05357	102.0
178.131012	11.0
191.069092	111.0
253.158661	88.0
360.32309	11.0
362.027435	64.0
414.042999	291.0
431.274689	44.0
432.064362	63.0
469.851379	11.0
486.764313	11.0
519.409119	11.0
528.786316	11.0
717.800415	11.0
828.605774	11.0
917.359741	11.0
1271.234131	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215614
PEPMASS=410.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fanapanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(N3CCOCC3)c(C(F)(F)F)c2)n(CP(=O)(O)O)c1=O
INCHI=InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
INCHIAUX=WZMQMKNCWDCCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215614
SCANS=4131
79.021019	121.04895
123.07708	92.650352
300.032104	118.178528
411.199921	401.701904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215615
PEPMASS=324.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepixanox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CN2CCCCC2)c2c(cc1)c(=O)c1ccccc1o2
INCHI=InChI=1S/C20H21NO3/c1-23-17-10-9-15-19(22)14-7-3-4-8-18(14)24-20(15)16(17)13-21-11-5-2-6-12-21/h3-4,7-10H,2,5-6,11-13H2,1H3
INCHIAUX=PYSOHOOUXFWCFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215615
SCANS=4132
84.080338	494.778656
89.038757	120.606773
91.053772	263.219299
105.033104	302.901306
129.071075	98.088577
139.055664	91.811653
151.053696	241.531708
152.062332	2825.758789
165.069305	182.67778
168.057922	284.686462
180.056763	546.030579
181.06459	9809.455078
181.077698	70.318115
185.06221	168.715561
193.064575	154.063248
196.050507	99.498077
209.05928	22242.832031
209.076965	108.208488
209.886185	44.343811
211.075272	4052.378174
221.057556	87.739388
237.067245	149.802505
239.070206	38238.121094
239.087631	359.002472
239.097885	10.621704
239.681656	31.15037
239.924866	17.393986
240.081665	212.439255
240.294235	30.945438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215616
PEPMASS=503.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL18872 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(NC(=O)C(Cc2c(C)[nH]c3ccccc23)NC(=O)C(C)(C)N)C(N)=O)c2ccccc2[nH]1
INCHI=InChI=1S/C28H34N6O3/c1-15-19(17-9-5-7-11-21(17)31-15)13-23(25(29)35)33-26(36)24(34-27(37)28(3,4)30)14-20-16(2)32-22-12-8-6-10-18(20)22/h5-12,23-24,31-32H,13-14,30H2,1-4H3,(H2,29,35)(H,33,36)(H,34,37)
INCHIAUX=RVAXPKJGCHKWJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215616
SCANS=4133
44.049534	38.623699
58.046349	25.725119
58.065437	7891.133301
58.076153	55.712879
58.60355	10.802594
58.686405	10.432471
59.075691	21.841534
85.076164	575.209045
99.055779	65.883133
113.070557	3296.209961
113.081863	113.378159
127.085014	49.595108
128.046951	51.780205
128.061478	23.995432
129.06958	131.445602
130.064957	4175.494141
130.076141	117.126854
131.063477	91.637199
132.080292	919.802368
143.073196	47.14064
143.990631	20.223734
144.050369	15.44849
144.064682	43.584808
144.070557	36.800335
144.080658	13113.047852
144.089951	75.146111
144.094696	106.351868
144.794098	14.849874
144.88942	14.949615
146.087967	34.127991
146.096329	1428.494629
147.091125	70.076157
148.074493	42.181156
155.075089	67.110458
155.08223	28.447796
156.080963	6580.287598
156.092728	208.130783
158.038574	14.193943
158.096436	1634.302002
159.088104	164.778519
159.092804	282.109314
159.108902	66.15358
171.091629	80.232338
172.075439	25.639788
172.099167	6861.785156
172.109665	30.68833
172.115082	15.002702
173.118927	95.583519
174.115601	30.183794
183.095154	30.655836
184.074814	1005.392822
196.108185	30.433468
198.127228	268.58429
201.101822	6024.003418
201.120224	22.615585
202.084915	30.250877
212.101913	55.458965
213.102921	73.287491
213.137695	643.273193
215.152206	19.120092
218.128708	941.505676
220.373322	13.07129
224.105972	67.268539
230.125839	34.705475
241.098938	15.317036
241.133118	496.28421
251.127716	16.52416
258.122986	207.47113
258.160278	7623.057617
258.178162	31.681093
259.204346	51.254475
286.150543	38.85556
286.156097	579.040405
287.15152	88.518608
328.186127	13.181803
343.177765	58.63422
355.176178	109.665962
356.543243	17.493404
373.205261	289.687958
401.197784	183.06514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215618
PEPMASS=441.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)
INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215618
SCANS=4135
70.065178	63.651623
80.04908	36.076813
81.069489	59.798088
94.064507	47.844311
95.085686	35.18256
96.023735	42.166859
105.069092	50.451214
108.079765	75.533699
110.095398	106.830811
121.040176	139.433395
121.074219	35.314419
123.042801	54.928036
123.08004	19.632832
130.067627	85.359924
131.058914	95.589699
133.078003	195.28421
135.05658	99.307434
144.078888	12.182319
145.076691	259.877655
146.096237	128.95253
147.055893	224.597656
157.088242	70.799088
159.091553	61.16227
172.111984	262.992554
173.07164	469.723724
187.121567	231.679382
189.140015	233.911591
190.046036	291.000854
208.035034	115.55024
208.040253	44.036156
210.052505	2773.072998
211.06015	70.056671
215.117477	791.396362
227.050049	65.27066
232.144119	560.474182
236.033554	124.766068
330.081726	315.306976
330.088287	39.377586
341.147034	25.755602
381.160217	41.995369
382.120575	52.177834
386.688904	31.320068
396.162903	34.468945
404.157532	210.966583
406.15567	146.162628
423.180298	40.113293
423.977264	10.047382
424.088501	23.150908
424.162994	7906.131836
441.189087	4737.514648
441.213501	15.627638
441.243866	13.817046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215619
PEPMASS=441.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MT-7716 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cn1c(=O)n(C2CCN(C3Cc4c5c3cccc5ccc4)CC2)c2ccccc21
INCHI=InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)
INCHIAUX=PJANMOWVUZBDQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215619
SCANS=4136
42.034222	346.323273
55.054676	1820.885254
55.057846	68.443748
56.049679	2091.579346
67.054314	310.213531
82.064827	1058.698242
84.023239	54.401985
84.080818	14263.509766
84.090279	249.584717
84.56398	28.234165
85.094833	40.695385
85.24147	10.68493
119.060524	210.238617
147.055145	4568.394531
147.067368	250.410706
151.055801	177.404541
152.061447	948.917236
153.036499	37.291866
153.052048	132.594864
153.058716	143.062836
153.069733	73962.742188
153.084732	686.303894
153.170074	10.245074
153.428757	126.033058
153.436539	100.496468
153.521149	18.945162
153.731445	14.141316
153.759171	10.980058
153.835403	23.096355
153.88237	27.997719
153.896774	27.400455
153.939209	19.220175
154.00029	72.83828
154.064835	104.292
154.082245	113.229683
154.144516	28.736435
154.261017	11.155169
154.633392	18.289362
154.659943	29.45673
173.071045	33.030067
175.049484	1601.363403
175.056	136.222656
177.073975	31.857983
185.073776	86.5793
206.091949	2227.852783
207.099518	32.596832
230.11882	92.612724
230.128357	4343.177734
230.1465	56.919933
258.122955	2247.291748
259.129364	14.814732
272.139618	525.255005
289.16571	14866.541016
290.185303	129.081772
290.194794	33.557545
291.344635	12.346448
291.923737	10.15228
441.227142	248.075729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215620
PEPMASS=338.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voxelotor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nccc1-c1c(COc2cccc(O)c2C=O)cccn1
INCHI=InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
INCHIAUX=FWCVZAQENIZVMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215620
SCANS=4137
38.963089	10.602918
41.040134	32.347218
43.017807	24.762453
56.966473	28.379324
61.010651	13.713601
68.050423	13.282015
69.034462	19.472067
69.070755	28.105944
77.039017	671.711731
78.033669	77.590729
79.020744	52.418144
92.049408	37.112255
93.068054	24.697563
102.045235	27.380499
103.054123	1869.118896
103.060707	24.635956
103.835991	10.843835
104.030228	22.179955
104.04953	536.974609
104.068466	19.589689
105.044296	68.414368
114.034035	63.376869
116.048965	34.345963
117.047371	49.365021
117.057167	62.83033
118.052658	167.833801
118.065056	206.908661
119.086884	13.968437
128.049561	360.006927
129.045975	46.506207
130.041122	10.126094
130.05719	12.035749
130.064972	4577.788574
130.073868	74.958435
131.060593	2898.814453
131.078903	19.983799
137.061081	26.368341
139.037537	20.096012
139.049683	22.789995
141.044815	298.332611
145.076004	200.686905
145.085098	29.723047
155.064911	15.320313
157.067673	45.384274
158.071259	10233.789062
158.084381	96.414154
158.088531	30.737734
159.032242	19.801838
159.055649	54.742214
159.066467	60.309589
159.078445	50.562366
159.198776	10.083418
160.086334	71.569603
169.075516	23.423145
175.110291	10.91362
186.102264	543.483154
186.109177	22.253988
200.117126	149.307388
297.106873	14.140115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215621
PEPMASS=493.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGC-20-1531 (free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cnc(-c2ccc(OCc3c(C)oc(C(=O)NS(=O)(=O)c4ccccc4C)c3)cc2)cc1
INCHI=InChI=1S/C26H24N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-15H,16H2,1-3H3,(H,28,29)
INCHIAUX=IXDVRRPNWPOPGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215621
SCANS=4138
43.018421	241.835907
51.023163	74.28508
55.018616	71.139565
65.038757	553.193848
69.034241	107.49749
77.038803	308.558044
78.032417	32.139503
79.017738	44.93446
80.025337	65.951485
81.03318	76.589874
83.049278	103.747513
91.038971	41.495724
91.054192	7144.594238
92.048843	49.493359
93.03347	285.375854
94.031052	41.32943
94.041405	611.626221
95.048645	806.515137
96.044151	94.377014
97.029465	102.327728
97.050171	71.268829
103.054428	104.037636
106.065636	809.040466
107.012413	101.455376
107.048927	183.600021
108.044327	117.753304
108.057236	198.178802
109.051842	38.479263
109.065704	378.818512
111.025475	362.667145
111.043625	709.247009
119.049545	174.301163
119.059814	450.111298
120.04467	663.736267
121.02829	2102.982422
121.037659	95.880486
122.036453	245.718475
123.026405	38.877365
123.043465	126.471375
124.039009	67.736427
130.065735	78.837486
131.04892	59.693375
131.065704	52.636456
132.055374	62.446018
133.064514	44.738144
137.047516	477.463501
138.048309	35.594433
138.054474	661.663879
139.020676	156.4953
139.038742	356.977203
140.032074	36.771336
142.063248	39.974018
142.079254	32.55138
143.04689	36.794807
147.068878	137.050598
148.065353	52.257385
148.072632	58.058834
149.771011	32.286663
152.034393	818.416565
152.040314	39.269451
154.031677	60.533058
155.016144	960.335571
155.034027	43.787052
155.085098	469.097687
157.102081	37.49556
158.059708	251.386002
159.068069	2623.746826
159.078506	51.771107
165.070969	61.536552
167.085953	59.293629
170.059601	87.847572
173.027802	112.444145
173.083221	1852.3479
174.090881	425.954132
182.097	63.273239
183.080887	454.562439
186.05545	40.368935
187.062317	2174.557129
188.0728	56.634094
200.071762	219.156052
201.040924	43.773819
201.078781	4342.398926
201.112457	48.717926
202.03656	55.415051
202.086212	58101.472656
202.096909	31.619999
202.104584	392.592957
202.498184	31.78377
202.506989	57.943138
202.690628	37.535561
203.080063	78.30275
203.127792	40.190437
203.289902	33.964409
210.088745	32.752094
214.086288	106.4198
226.085831	117.313263
229.03038	37.96386
241.067993	49.105556
241.076233	51.675766
247.040985	93.496117
250.12265	101.495354
251.097122	37.475334
252.101303	193.491974
253.112	33.24345
266.117523	314.849243
276.100922	101.524048
279.088196	88.493126
292.053192	45.078033
292.064514	3319.686523
294.058197	42.78508
294.112457	4116.156738
294.128723	86.551323
295.1203	119.524849
321.123291	1226.609131
321.136322	57.517132
322.10788	4395.557617
340.116669	71.805519
356.097443	39.645027
465.143677	50.157318
493.143311	3843.068604
493.242859	40.360142
494.169434	35.771233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215622
PEPMASS=425.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergolexole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(OC(=O)C2CC3c4c5c(cn(C(C)C)c5ccc4)CC3N(C)C2)CC1
INCHI=InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3
INCHIAUX=RJBJIKXTJIZONR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215622
SCANS=4139
39.709557	11.0
66.388817	11.0
80.056694	67.0
81.619888	11.0
176.257782	11.0
315.117249	75.0
375.712585	11.0
382.181976	11.0
425.286774	582.7854
425.352386	33.0
428.324677	13.0
443.301636	11.0
451.674042	11.0
467.933258	11.0
593.14386	11.0
766.415527	11.0
912.551941	11.0
994.377136	11.0
1112.326294	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215623
PEPMASS=453.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138046-43-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)N(Cc2cc3c(cc2)-c2ccccc2C3)C2CCCCCC2)c(C)c1
INCHI=InChI=1S/C31H36N2O/c1-21-16-22(2)30(23(3)17-21)32-31(34)33(27-11-6-4-5-7-12-27)20-24-14-15-29-26(18-24)19-25-10-8-9-13-28(25)29/h8-10,13-18,27H,4-7,11-12,19-20H2,1-3H3,(H,32,34)
INCHIAUX=FMLJREWZCZHGGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215623
SCANS=4140
43.018486	46.026005
43.055172	75.483826
45.034206	2464.551025
45.038216	92.64814
55.054386	446.648804
57.070274	291.557251
69.069893	126.599083
71.085381	154.827393
85.101738	56.212601
89.059654	2013.533447
95.084152	150.833832
97.100746	438.373016
97.107315	45.338444
112.112099	218.397491
113.132416	25.351152
121.088303	60.88512
126.127533	1751.698975
133.086044	342.815002
136.112015	96.008118
161.106995	49.054947
162.088867	26.542509
177.067581	35.915508
177.112549	31.633991
178.077209	2049.231201
179.008026	48.988239
179.051605	36.149563
179.067123	64.829208
179.085312	46038.699219
179.099777	269.317261
179.475113	23.131805
179.483521	13.079852
179.78717	18.934971
179.818237	11.387849
179.936646	12.531195
180.00528	15.615681
180.018372	16.467979
180.066788	31.44487
180.18277	14.817014
180.190674	23.425318
180.275421	27.818707
180.443954	40.600365
180.652756	30.464134
180.699829	19.976215
181.158264	21.612341
195.122711	61.207359
239.1492	52.899956
275.209167	76.590851
453.287933	188.116013
454.291016	75.844376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215624
PEPMASS=284.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cadralazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1
INCHI=InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
INCHIAUX=QLTVVOATEHFXLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215624
SCANS=4141
36.000587	79.146362
39.025242	79.172691
41.02647	54.334713
41.039204	283.154755
42.034218	184.463867
43.029846	143.624084
44.049942	306.68573
52.018597	491.753784
53.039299	212.012405
54.034138	3871.478271
54.04483	100.687477
55.017941	864.22583
56.049496	724.138184
58.040939	36.254509
58.065098	1125.549927
59.047783	453.023224
62.023331	74.533806
65.039116	214.571182
66.034554	110.646416
67.029022	137.661743
67.04216	395.261597
67.054962	318.473022
68.036835	299.098907
68.049622	654.93811
68.063019	67.783691
69.044121	140.819611
70.06559	369.565491
77.039665	109.293465
78.033844	190.764008
79.029045	4924.307129
79.034073	75.188652
79.040176	128.395157
79.05439	205.302246
80.013214	197.030884
80.0494	1301.450806
81.044807	1909.233887
81.058922	207.253937
82.065521	1372.575562
83.060669	304.549469
84.080833	982.960938
86.055206	21.92709
86.096672	2581.324219
92.049522	566.013916
93.044373	475.51593
93.064438	78.474945
94.039825	193.046585
94.052437	234.288544
94.065567	1388.744141
95.047745	961.588257
95.060196	1566.478882
95.073578	347.485229
96.045486	65.178398
96.068398	260.915283
97.038597	59.523186
104.056801	41.254791
105.04493	173.407471
106.027969	51.379147
106.039352	78.864136
106.052582	371.705963
106.06546	487.045898
107.06028	808.291077
108.056015	593.876221
108.080879	841.584167
109.076355	1741.317017
110.058708	581.989502
110.096024	139.953979
111.055794	59.932621
112.075798	168.974533
119.060585	755.398071
120.055794	1636.363037
120.068306	219.461288
120.081665	27.373667
121.050728	206.871399
121.076065	517.415161
122.071884	1124.309326
122.095573	153.611221
123.066452	899.44281
123.091858	435.845276
124.100822	131.600906
125.0709	179.116791
133.077072	133.293655
134.057953	101.782433
134.072357	876.911255
135.067459	242.986267
135.091049	435.800446
136.08728	1752.376831
137.047287	275.581696
137.076111	19.675503
137.08287	457.133698
138.079941	146.778549
138.089172	830.111511
139.087753	158.73703
140.094269	59.627743
140.107376	2212.929199
146.068237	93.41555
147.093033	62.381626
148.076553	42.981102
148.086761	240.913849
149.044464	59.423077
149.081497	826.204041
149.107681	209.16449
150.053757	68.663811
150.065704	181.843002
150.076874	967.366089
150.089569	332.990265
150.099716	38.332092
151.098083	1488.146606
151.107956	245.573303
152.093887	1175.379395
154.10968	323.686737
161.093597	45.140629
163.0979	772.145508
163.112762	123.898392
164.118729	1638.654663
165.077881	731.671692
166.109131	550.254211
167.117462	248.12088
175.062836	42.242809
176.058701	323.458405
177.113083	71.576302
178.07135	368.73349
178.121368	5956.65918
179.080429	466.953766
179.119125	88.506378
182.127686	39.722813
184.119873	48.285213
191.107895	77.004059
192.088745	1473.538818
192.124298	803.722717
193.08255	29.130856
194.140137	6975.458984
195.136414	191.707596
196.083176	126.736771
196.131714	792.170715
210.106873	171.315338
210.131546	62.398212
211.121002	45.609459
211.142273	183.202347
212.149994	2401.935547
213.14679	93.193352
220.120148	2914.701416
220.141449	59.15947
221.115906	42.56839
222.100632	208.564011
224.112549	133.553314
238.129715	2709.94165
256.141327	917.914307
266.161102	2008.006592
284.172394	2540.390381
285.170929	114.59391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215625
PEPMASS=304.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215625
SCANS=4142
43.018211	91.488121
77.038612	885.111267
79.054718	520.374207
91.054077	262.824493
107.038002	106.68364
107.04911	18970.814453
107.061256	54.37476
108.057869	34.92775
125.059868	297.368378
135.0811	2788.193115
135.091827	142.700577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215626
PEPMASS=315.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215626
SCANS=4143
68.037109	86.860268
69.044785	47394.746094
69.05407	648.560364
70.042297	262.159454
75.023155	240.281952
77.039062	3814.048828
95.029243	1848.134399
95.050163	172.062851
95.060333	1656.826294
97.045097	312.987579
102.047005	217.333954
103.054253	25119.861328
103.06501	45.906479
103.559799	37.294933
103.762878	20.879734
105.044823	145.383957
105.06926	136.310883
109.043594	457.223907
113.040176	301.603668
121.044678	242.158936
123.023872	6448.055176
123.03614	856.057617
123.060516	25920.091797
123.073723	157.930649
133.04541	354.45517
151.055359	8281.683594
165.068268	127.713257
214.059036	75.769218
315.131042	293.610352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215627
PEPMASS=427.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cariprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1
INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215627
SCANS=4144
41.038963	72.641907
42.033718	202.989868
43.054272	63.201836
44.049896	635.19458
46.065487	1976.44397
55.053333	154.235992
56.049927	139.110977
58.065426	1763.040771
65.038322	101.022804
67.054474	4390.102051
67.064133	38.320465
69.069611	95.266121
70.064964	1532.512329
72.044472	5004.142578
72.054123	79.837624
72.080757	321.621826
79.054733	294.274506
81.069786	1068.810913
82.030624	56.27235
84.079887	307.071686
89.071342	809.671936
99.086739	48.208599
107.085938	232.479294
109.101425	1396.888428
117.05751	313.162537
138.008911	21.712734
152.025543	435.985199
152.142975	308.895264
153.03389	2222.826172
154.024765	132.572968
159.97084	54.841827
166.028656	120.883728
169.132721	19.064739
171.972702	76.731804
173.988327	121.266441
188.00296	2569.179688
188.01799	65.946571
189.999481	783.838501
195.06572	35.517639
195.072311	83.030624
195.149033	1529.751099
200.001114	163.083267
202.001022	69.171623
228.022202	159.070709
231.046051	352.812958
233.042542	121.7631
240.206116	75.943199
243.045197	737.452026
245.037155	99.509026
339.139191	2320.535156
348.129333	78.030121
380.130066	299.071625
380.147308	25.60211
382.120209	63.194664
382.125793	77.043411
382.145264	19730.53125
382.168884	55.381947
383.862	18.186672
384.142273	5631.632324
384.162689	132.923065
384.194397	28.923012
427.203857	5219.98584
427.237122	23.188278
429.20108	1532.615845
431.577087	17.135008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215628
PEPMASS=315.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215628
SCANS=4145
42.03471	75.577736
56.049156	80.763245
58.064278	157.148193
70.064926	112.399376
91.054039	350.649597
99.091759	171.552551
103.053909	307.532471
115.054649	2240.65918
117.069305	967.914612
128.063019	158.744522
130.042221	33.659607
131.049286	221.487915
135.04364	93.379692
142.077316	99.144447
143.049515	189.235641
156.05748	78.357803
157.100189	246.90593
160.049622	95.351128
173.059753	9543.667969
173.112503	11.647199
185.095779	284.021271
186.067108	108.611847
215.105286	223.070755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215629
PEPMASS=285.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iprindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21
INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3
INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215629
SCANS=4146
39.023872	16.629566
42.034424	145.912323
43.043842	42.507607
53.039474	34.448872
55.054539	1666.950684
58.050251	45.861816
58.06538	7652.824219
58.073738	48.996956
59.061855	94.177803
65.040802	37.176281
67.05381	198.373962
69.069878	122.637459
71.072342	201.275085
77.038887	64.330902
79.054985	173.045532
81.070251	106.519501
83.086609	75.683929
86.096565	3806.075928
86.105385	55.717209
91.055077	533.142334
93.057877	49.199596
93.069336	61.234138
95.085869	160.509232
97.102684	117.414246
103.054283	97.948914
105.070694	25.785208
106.065132	1003.64679
106.074615	35.41967
107.086388	37.365486
115.052521	101.906876
117.056816	620.664246
117.072227	88.721107
118.065247	2295.77002
120.081451	383.709869
121.101608	17.382559
122.097626	23.280121
128.064621	41.889832
130.065201	1058.294434
131.084213	31.36129
132.080826	1800.303101
134.096313	45.044308
142.06575	265.498352
143.082901	55.469673
144.080841	1200.785645
145.080612	48.567669
146.096466	460.678802
146.102295	10.606524
155.072983	56.092041
156.07402	10.813156
156.080399	445.823883
156.088043	49.859787
158.095993	919.833496
168.079361	121.692833
170.096344	1369.162109
170.106033	44.155567
172.112564	63.979851
173.11554	43.552784
173.121201	48.029266
183.099823	29.693811
184.111908	393.474243
186.129089	41.439644
196.112152	64.418007
197.119446	39.176296
198.125671	57.959553
212.143356	1757.859619
212.150574	11.998086
213.149704	55.257607
214.159271	13155.445312
214.177872	29.493673
215.156021	48.882496
240.173935	892.112671
285.2323	414.834198
285.248596	14.684329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215630
PEPMASS=411.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6773824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C
INCHI=InChI=1S/C22H27ClN6/c1-5-10-29(12-16-6-7-16)22-14(3)21(26-15(4)27-22)28-19-17(23)11-13(2)18-20(19)25-9-8-24-18/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,26,27,28)
INCHIAUX=IZVNOOHIAZYNQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215630
SCANS=4147
39.023941	140.496506
42.033546	85.43782
43.054775	94.810989
55.054733	3192.004883
56.050068	115.69223
67.054359	65.781799
68.050064	45.363937
70.06485	39.327801
71.060455	36.32951
72.080383	61.346123
77.038872	48.652756
79.055222	70.795624
80.049103	278.372955
80.05825	76.382233
81.044647	810.042969
81.057816	51.926437
81.072472	53.299099
82.065071	105.101494
84.055595	291.16629
91.053963	77.621811
93.044373	124.62207
93.057701	232.54007
93.06945	147.624786
98.096581	99.270256
105.045914	43.519817
106.064735	147.75032
107.059563	163.558212
108.081146	112.022324
110.096878	204.963745
112.112854	72.153381
120.067085	44.116714
121.076118	53.244556
121.089745	79.271637
123.0914	166.702057
126.102341	126.595779
134.096481	41.76379
135.092209	96.512497
137.106506	85.157539
142.052979	82.773994
150.127686	30.789555
151.098434	56.078129
151.130722	81.14492
152.143158	192.067841
164.119263	52.6073
172.08783	40.818413
176.115326	78.554291
177.020615	42.266296
177.135361	67.571915
177.139984	61.373016
178.031097	156.926208
179.125671	115.203529
194.073624	35.995575
196.085541	93.491539
204.031204	95.641785
205.040833	172.20932
211.095901	63.531708
216.032028	58.732666
218.046219	60.311577
219.04245	192.605209
221.082306	244.394424
222.0914	416.851257
222.106964	47.944038
224.107651	90.149864
230.046829	94.464638
232.063217	451.814331
237.100571	380.697571
237.116165	67.050179
242.037659	57.123043
244.063309	68.201538
250.108231	141.745377
251.123032	67.773117
251.129791	196.384369
257.04718	39.068813
257.05896	2606.267334
259.054932	106.398224
259.084229	35.854939
261.084625	30.993425
261.112183	80.489586
263.130432	103.059715
265.145264	355.630066
275.128265	89.401978
276.13681	69.683334
278.123138	57.123043
279.14624	283.581177
280.15567	1112.925903
286.110748	223.564117
291.139221	149.908264
291.149353	210.088898
292.155396	380.147675
293.164612	51.709122
297.090454	219.448822
299.106323	2757.75293
300.099213	66.165527
301.120697	128.179688
304.155914	69.153084
307.168152	30.023907
311.107422	235.980011
313.098175	66.582619
316.115143	32.335651
319.166992	263.247284
320.174927	207.074539
321.168549	31.815357
321.183472	2211.776611
322.183258	74.966537
326.116608	79.044601
327.112244	983.651428
327.11969	49.813904
327.132172	37.476387
333.184235	176.417725
334.202972	1063.42688
335.217224	46.269772
340.136108	32.257702
341.12793	287.322052
345.189026	52.790207
347.199066	102.972527
355.14386	974.739502
357.159607	5876.194336
360.210358	41.190456
361.205292	29.857071
367.148315	38.761211
369.158661	303.772095
370.181	59.575081
371.151581	63.672001
375.230042	832.060364
376.236389	82.938301
383.175629	335.992157
410.904877	30.745617
411.206421	16350.580078
411.223511	124.23526
411.230988	74.027512
412.231171	74.349884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215631
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2
INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215631
SCANS=4148
39.023373	332.672577
41.038868	378.498901
42.034359	484.365906
43.041855	727.290588
43.055302	133.043304
55.054672	4301.251953
56.049782	14435.298828
57.047592	171.607483
58.066444	105.039764
65.039116	189.710373
68.049393	167.184891
69.069885	2573.470947
70.06517	17101.425781
70.07444	146.644135
71.082024	165.373047
71.0877	97.052231
79.053833	168.288284
82.065445	94.771492
84.080978	1350.97583
91.054382	6315.870605
96.080612	2087.614746
96.090126	51.656693
98.042885	46.310284
98.09655	71405.632812
98.108284	588.169495
98.328369	19.400984
98.382202	104.482903
98.389175	34.360569
98.694702	37.814449
98.737701	78.937233
98.877396	64.95668
99.092499	256.427856
105.069908	1644.848633
105.07975	97.647919
117.06958	249.636627
119.085663	5899.270508
128.061829	275.320068
131.083939	99.204399
132.093826	364.662628
137.059326	1364.266357
143.085464	1031.497559
151.074036	95.732292
157.063461	103.913933
161.059647	103.822937
165.091476	1385.307617
175.076309	385.808105
176.083496	1622.01709
189.089035	212.231705
190.092224	67.811264
199.075195	91.76162
211.075363	158.256561
224.083405	93.503731
224.121201	104.294571
225.086548	82.982246
225.092941	148.600632
227.072174	241.278564
229.0858	180.151871
251.110489	116.277336
255.102081	893.023987
267.138153	2801.55542
294.186523	299.294891
326.177368	707.574402
340.18927	60.907116
388.204712	131.434647
458.236237	50.815971
458.269501	35722.308594
459.063812	25.597851
459.565186	50.458088
460.060516	27.322983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215632
PEPMASS=674.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GFJ69DDT2E [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)NCc1coc2c1cc(S(=O)(=O)N(CC(C)C)CC(O)C(Cc1ccccc1)NC(=O)OC1COC3OCCC13)cc2
INCHI=InChI=1S/C33H43N3O10S/c1-4-42-32(38)34-16-23-19-44-29-11-10-24(15-26(23)29)47(40,41)36(17-21(2)3)18-28(37)27(14-22-8-6-5-7-9-22)35-33(39)46-30-20-45-31-25(30)12-13-43-31/h5-11,15,19,21,25,27-28,30-31,37H,4,12-14,16-18,20H2,1-3H3,(H,34,38)(H,35,39)
INCHIAUX=WBFPRQKPFYYTPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215632
SCANS=4149
41.042107	95.539673
43.017292	118.361809
43.026096	20.670456
45.033524	17.824192
55.054058	338.115631
57.034451	73.541779
57.069717	368.794891
65.04113	23.578911
67.053841	1991.370605
67.059502	136.81044
68.993927	80.705078
69.033546	24708.138672
69.043137	693.789551
71.060638	98.067978
84.081711	85.53167
85.028641	324.676178
85.06459	469.248077
86.096336	83.449867
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96.079704	182.437393
102.055267	420.832794
105.069252	67.752411
113.05954	6845.896484
113.107262	547.707031
114.090546	113.170929
120.073784	58.378735
120.080627	2015.430908
120.087532	77.697289
127.12394	277.092621
128.107056	189.660263
129.033417	1709.904297
129.040619	96.709595
129.070236	502.784576
131.084412	91.676033
132.079575	34.974136
134.097473	101.397827
144.081192	324.486908
146.057281	121.79554
146.096436	645.125488
147.044281	635.238525
147.079712	148.111435
157.06546	138.733078
158.096085	360.663361
164.106293	332.121521
192.007965	53.950626
192.995285	554.948059
195.011978	217.618774
200.145737	120.289085
201.149307	158.309219
210.02269	127.714912
218.082016	668.553467
218.092468	74.978447
222.020355	81.392326
238.014328	80.540215
246.076279	85.509216
246.087692	235.806168
282.043488	846.585449
292.099121	68.880043
300.05368	441.41098
308.078003	122.520737
356.089569	31.261099
367.133362	1940.317627
394.140076	27.130346
397.144318	68.167603
411.181854	62.889523
412.155609	149.492584
455.166412	44.652813
483.194489	291.054596
500.21936	48.641151
501.205353	84.742775
518.23114	2429.72876
519.21106	28.217623
520.223267	11.99986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215633
PEPMASS=339.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SX-3228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1
INCHI=InChI=1S/C18H18N4O3/c1-24-18-21-20-17(25-18)14-9-13-11-22(8-7-15(13)19-16(14)23)10-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,19,23)
INCHIAUX=BZLLVTYOOJNQIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215633
SCANS=4150
51.024055	201.859207
54.033936	115.366341
59.012646	545.072205
65.038734	2119.044678
69.992867	224.118286
77.038864	679.18219
78.035538	135.160141
91.041649	482.112183
91.054306	60888.53125
91.06588	581.591431
91.329384	33.171341
91.336136	21.207767
91.683891	43.442562
91.743416	67.545815
91.75116	46.732388
92.181831	15.177263
92.319618	24.982641
103.053886	168.598282
104.049889	2154.467529
104.062279	34.825745
108.045372	139.413834
117.045029	251.791382
117.057152	148.538803
118.050339	132.17865
118.05648	291.432617
120.081276	1675.322754
121.052696	398.956573
132.042999	128.017441
133.03775	84.165741
133.050827	134.498993
133.06311	90.933075
134.059326	133.536285
146.047546	3588.57666
146.05722	227.280975
148.07785	47.537956
151.037643	97.793205
160.049606	158.944962
160.063797	86.904099
161.060242	373.52475
162.042603	396.526184
164.069534	474.366394
172.04834	79.065735
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177.067322	274.482086
178.086899	94.2229
188.045624	1861.741821
202.060501	88.446732
215.057892	125.37606
220.072098	13077.569336
234.086182	280.700043
235.084335	173.948441
235.093643	217.461594
236.090027	363.729889
247.08223	610.114136
250.098373	349.204376
278.093811	485.820618
298.117493	66.295242
310.117218	457.765198
339.144684	420.825623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215635
PEPMASS=478.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI-155387 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(Cc1cc2c(cc1)[nH]c(N)nc2=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
INCHIAUX=LTKHPMDRMUCUEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215635
SCANS=4152
77.038811	564.128601
103.054161	1254.201416
119.03756	160.773941
120.045776	195.247009
130.065155	758.480042
132.044571	6091.313477
132.056717	161.507782
144.046021	98.977112
157.042679	62.029613
158.049118	76.031578
158.060135	43833.019531
158.074188	223.498444
159.013412	32.482758
159.020035	15.762063
159.150665	35.616245
161.058853	74.22554
167.557877	12.540145
174.066483	40375.601562
174.079178	454.576965
174.09462	62.139572
174.865723	27.629408
175.060852	115.566467
175.493546	31.128782
175.639221	27.97637
291.091309	111.206001
331.09433	246.623444
331.11972	13982.053711
331.140259	105.4869
332.115784	11.95922
333.058655	33.08482
349.124603	210.513504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215636
PEPMASS=378.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=720691-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1
INCHI=InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
INCHIAUX=YFRBKEVUUCQYOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215636
SCANS=4153
37.007282	107.143677
38.015362	177.044418
39.023003	497.429932
41.039093	198.808746
53.039017	749.0802
54.971458	99.052162
55.017624	73.610176
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55.063393	120.170891
56.049969	387.315491
67.041954	94.628731
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69.033676	283.144379
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77.0392	78.018501
78.046043	96.910561
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84.080727	337.346069
86.061096	215.516495
91.054466	926.690796
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103.055367	103.723221
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107.05957	201.548538
108.080894	295.513458
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117.055962	104.826828
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124.075912	630.984131
128.061874	799.322083
129.070023	1757.1073
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130.078613	361.873779
131.060181	164.891312
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132.045731	108.160217
132.081009	452.217712
133.040604	92.334663
134.06192	106.045738
134.082321	158.927246
135.061508	214.091766
136.076202	265.434937
141.069077	282.220612
143.069931	275.226929
143.085373	375.856415
144.079941	1075.132935
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146.06105	83.165359
146.095184	1881.024658
147.081802	155.039261
149.070648	285.344849
152.070862	615.0401
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156.079193	98.550117
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157.088623	180.602081
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159.105133	848.230896
159.11499	117.020638
160.076904	350.135773
160.104446	219.384674
161.071304	2436.073242
168.082245	69.907532
171.117218	825.28772
172.076294	77.676804
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175.086273	90.881477
177.065521	727.650635
179.081635	532.437256
182.098648	246.722458
196.07724	142.632843
200.143951	1396.466797
207.069321	145.544464
210.091736	653.906433
222.090988	250.928299
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251.119202	300.505646
264.143127	197.74472
265.13327	145.457199
267.148987	140.149155
277.138	182.338501
280.122253	122.829216
281.129425	272.563049
282.136719	100.008766
293.127716	235.011261
294.13562	389.219055
294.167236	207.930359
295.144989	8421.792969
305.125336	66.220207
307.143982	2152.988281
319.14444	159.858154
321.160522	223.372147
322.155212	2443.493896
324.171234	29919.677734
324.19223	242.837204
334.151154	125.304405
335.164093	203.706573
335.173767	171.98732
336.17157	14291.65625
336.190674	220.326462
342.184784	174.252228
347.178284	162.29509
349.19104	2990.06543
350.198944	425.862183
351.188843	105.933647
361.192505	646.770264
376.202881	327.072388
378.197601	96.608665
378.217987	54919.925781
378.240387	858.472717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215637
PEPMASS=484.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215637
SCANS=4154
44.97945	53.629925
56.049877	441.894623
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65.038162	78.489075
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116.070175	1107.805298
121.064934	62.478069
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123.080894	543.027283
125.004486	232.590958
126.055489	126.999519
127.038231	81.087349
130.086548	132.972641
139.021088	1073.913818
143.08168	331.491669
150.054108	187.333801
150.128632	87.48513
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157.096298	759.961304
158.081451	275.759369
165.038147	97.875214
169.059753	127.506927
178.120697	41.109829
181.031693	41.66518
206.117752	1160.995483
206.128464	31.196407
216.069443	294.696136
221.10141	79.558418
234.111511	301.06839
234.117813	74.408859
239.091599	56.544445
247.148224	49.293541
249.094437	203.094864
265.153412	374.971191
266.084503	31.413164
277.088898	921.065796
293.150543	213.016693
294.121765	52.794884
298.11203	19.107159
325.121399	696.308228
325.177612	90.623428
332.131805	837.90686
360.123108	46.724262
391.1698	66.163811
391.183258	67.421463
451.195923	46.602253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215638
PEPMASS=506.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215638
SCANS=4155
139.022858	72.960854
197.091644	108.259171
222.10228	53.572197
223.068649	37.389885
277.116852	221.17894
321.180603	213.843628
488.184021	188.606186
506.19632	104.882217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215640
PEPMASS=473.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1
INCHI=InChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-2-1-3-17-18(16)19(26-33-17)31-12-15-4-8-27(9-5-15)13-21(20(28)29)6-10-30-11-7-21/h1-3,15H,4-14H2,(H,28,29)
INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215640
SCANS=4157
41.038963	70.715836
42.03458	200.317017
44.049641	110.557877
54.034039	104.8937
55.041744	457.2164
55.054535	91.131073
57.032749	72.420624
58.065182	412.830627
65.038696	182.932037
67.054237	2225.278564
68.049469	305.895142
69.034203	122.07534
69.070007	476.022858
70.064491	394.722778
71.05014	189.870895
74.059898	201.532593
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79.053848	289.602448
81.069489	358.586517
82.065285	1780.276733
83.048462	67.606979
84.08091	126.479485
95.036888	35.393906
95.048759	1960.791748
95.06192	68.058731
95.074615	98.388519
96.081665	1189.173706
97.06514	821.618164
98.096642	5071.006836
98.104805	107.505768
99.043831	55.222065
99.081345	35.214729
100.110214	144.448135
108.08271	126.262634
109.088669	536.416138
110.075577	67.286598
110.096298	4262.100586
111.025101	76.054695
111.044083	99.990532
112.112701	1022.995911
113.059875	3360.089844
115.07534	213.267395
123.042992	633.514404
125.088379	17.845245
125.107925	71.005882
126.091072	225.712189
128.107056	146.268082
133.053467	28.565113
138.091095	126.74971
141.054718	701.889771
143.070648	1362.485352
172.100433	135.25177
196.170334	66.331329
219.026352	206.848785
232.086395	23.868322
240.133484	98.025192
240.159622	27255.628906
240.17038	61.593872
240.179688	80.212646
240.838654	24.00297
240.973038	42.152206
241.142517	10.122248
241.695694	24.286402
246.038757	296.557281
343.127014	10767.923828
343.149628	113.756462
343.275574	22.163151
473.191498	3118.123779
473.238495	44.639351
474.204254	24.522383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215641
PEPMASS=506.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215641
SCANS=4158
39.022888	187.378128
41.039253	300.086334
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44.050419	164.401169
57.070007	1012.239197
60.044846	222.386536
65.038574	1584.224854
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91.054192	1789.64563
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93.068108	92.876236
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100.112183	786.97406
103.053993	368.598328
105.067474	119.041824
107.98542	37.536739
108.037651	133.254364
108.044403	11966.025391
108.056297	178.220291
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115.054848	62.108582
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120.080856	3645.647949
126.092369	132.742142
127.123474	205.091049
128.049988	415.358643
128.062347	263.461151
128.116119	31.344593
129.069839	3872.971191
129.081512	79.361069
131.085907	573.717712
134.097336	490.791168
140.016205	59.21257
144.078171	212.40152
145.10289	22.468351
146.060043	1036.014893
146.096191	1001.978394
147.081055	80.473625
150.091949	33.411892
153.102203	53.435337
156.011322	14349.054688
156.020294	270.776794
157.409134	15.099531
158.008041	258.592926
164.069717	238.609848
164.106308	166.713608
171.112137	59.055145
172.075302	307.154755
189.098145	53.43277
189.102707	842.051758
200.143387	184.028107
202.159576	1678.795166
207.113907	208.329422
208.097382	1348.131226
209.094193	34.136703
219.183762	122.40873
220.168442	61.557873
237.193604	85.321274
237.198898	46.398335
241.09819	43.608479
241.104385	716.891785
245.165131	2303.460938
261.159058	743.296753
263.176147	1320.217407
263.187683	75.158211
281.188507	65.717392
336.137177	14.969049
351.227417	511.905396
352.238129	49.062622
392.201447	112.652077
418.179321	186.824966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215642
PEPMASS=365.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1477-57-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
INCHI=InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
INCHIAUX=FAOMZVDZARKPFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215642
SCANS=4159
38.004356	119.0
38.019852	113.0
39.023819	427.0
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43.054272	114.0
53.038994	94.0
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63.994873	1843.0
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111.115623	375.0
127.966225	1080.753784
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129.11969	11.0
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129.319641	14.0
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152.003998	110.0
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171.149124	74.0
184.13382	116.0
209.999725	68.0
237.988831	100.0
238.077911	498.0
366.041687	101.0
367.024933	72.0
685.291931	11.0
799.979919	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215644
PEPMASS=467.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esaxerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215644
SCANS=4161
79.053757	155.676498
81.069748	148.895111
108.044258	410.987549
166.06456	48.681252
171.060104	40.387436
172.053131	17.989853
180.078537	110.392006
182.095993	137.112457
186.071808	348.40979
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204.059586	46.262257
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212.086334	116.934586
226.084442	100.227684
230.097946	205.066254
232.056351	146.595627
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250.1026	318.092896
252.062714	37.177479
252.100784	287.424042
270.110535	4862.106445
278.077667	49.564655
296.089539	3078.716064
296.100677	42.709129
449.117828	119.19503
467.122955	98.791687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215645
PEPMASS=474.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enasidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1
INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215645
SCANS=4162
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44.04998	37.932205
53.021751	51.564369
53.038818	1795.341064
55.054352	4553.40918
55.063141	69.643768
56.049458	145.568909
67.042831	48.519676
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153.02597	310.280121
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294.10022	31.748138
318.047699	83.954109
335.073547	24.28093
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361.069458	43.944698
401.093689	129.459564
402.082703	36.48439
402.089539	805.499023
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415.10968	116.68486
416.119843	25.541811
429.123993	17.013014
436.129547	534.945007
439.099091	16.677124
455.926056	48.242817
456.005188	22.290918
456.042023	75.527992
456.067047	42.783939
456.113342	21.069929
456.136871	53918.683594
456.162201	808.106079
456.460388	20.365278
456.617584	17.731695
456.753326	18.740362
456.766571	20.461187
457.033844	15.693617
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457.512848	15.299417
457.542114	23.703539
457.567047	20.761
457.6203	14.853875
457.657776	19.728352
457.810242	12.594644
457.836731	13.673513
457.880981	26.2843
457.897186	12.595351
458.134155	47.819427
458.308411	17.97415
458.45578	23.911873
458.511078	12.35684
458.612	12.45034
458.641205	18.676571
474.148132	1124.036011
475.144836	104.941208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215646
PEPMASS=337.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1
INCHI=InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3
INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215646
SCANS=4163
39.022888	264.251282
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43.054504	902.949768
65.037788	244.708435
77.038696	1724.819336
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91.023872	82.01136
91.054352	6749.80957
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103.054062	980.358704
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104.062325	1602.72583
105.033401	381.777618
115.054955	349.668304
117.070045	698.848877
119.059631	176.143204
119.085754	1126.209229
120.044189	2455.486816
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130.064972	1577.299561
131.049988	600.914917
131.07283	4136.407227
132.033112	85.99897
133.03891	311.387909
135.030884	237.65715
136.076538	122.503616
146.096512	5998.928223
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147.054993	26589.787109
147.06749	536.126648
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148.067123	277.519409
148.075089	189.898163
150.054825	532.57074
167.072556	362.637512
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175.050095	6022.295898
181.075256	831.446167
192.063202	88.37027
192.070053	119.600807
196.077515	205.630295
209.069672	794.420288
210.077164	1463.977539
221.069809	445.185547
222.077011	187.124619
235.086853	1129.25061
236.091705	142.385193
237.066086	5144.44043
237.103531	520.050598
238.120819	168.124619
251.1185	361.65509
252.089859	1011.03949
252.125107	3116.649414
252.156036	81.990707
253.07811	91.499481
253.09726	8010.143066
253.111206	83.877457
264.089996	64.873322
264.11792	182.867126
277.133118	3050.835938
279.112854	7256.457031
280.104401	248.456619
280.120575	14723.6875
294.686005	43.864025
294.942871	14.873322
294.981628	92.247162
295.002197	25.498451
295.102875	138.093628
295.112152	63.005165
295.144958	241010.34375
295.164886	16390.085938
295.289978	196.763168
295.305389	106.388298
295.375763	34.754906
295.624878	45.504646
295.640991	390.397583
295.653442	854.676758
296.166321	67.985542
296.322601	43.992771
296.365814	31.367641
296.405823	51.258522
296.472534	11.0
296.533844	71.882614
296.607758	19.376936
296.69873	35.250259
296.812347	20.62203
297.025848	37.116348
297.507477	14.12358
297.517303	25.502583
297.537964	20.121513
299.648743	29.873322
336.657501	40.364544
337.192261	1503.393799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215648
PEPMASS=284.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cadralazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1
INCHI=InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
INCHIAUX=QLTVVOATEHFXLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215648
SCANS=4165
54.039158	1931.075562
55.022953	563.231628
56.054642	487.780029
65.042862	178.837067
67.057808	155.927277
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80.05172	628.608704
81.047447	1058.37915
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86.098358	1213.237793
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107.060974	277.063812
109.051285	102.314507
109.077087	573.935791
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110.057816	213.108902
120.05587	571.026001
123.066856	332.538818
124.09008	42.819584
134.062531	117.987411
134.070023	180.359619
136.086029	622.29541
137.045425	240.674118
140.107346	914.312012
150.077301	559.547363
151.098587	632.130066
164.119247	651.159546
178.120682	1779.536255
192.087479	728.80304
194.140091	2270.1875
212.150864	1196.158569
220.119232	1046.629883
238.128052	724.804199
256.143311	157.612762
266.160522	789.478943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215649
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215649
SCANS=4166
39.031837	182.134857
77.041794	1417.282837
79.05703	1041.480591
91.05571	387.61734
95.050148	317.656738
107.049873	28854.28125
107.060677	117.604202
107.128944	17.59457
108.064575	54.149738
119.049751	63.287216
135.08078	3825.147949
152.070892	893.043518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215650
PEPMASS=315.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215650
SCANS=4167
42.041775	208.7966
43.025219	92.127029
68.039391	65.361641
68.042603	53.551865
68.971626	76.723686
69.048035	31383.560547
69.05822	268.398529
69.127533	32.876446
69.53685	14.541433
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77.041397	2641.747803
81.049614	85.21994
95.030647	1420.349854
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101.040619	90.478691
102.047844	139.104324
103.05513	16491.976562
103.064201	44.009655
103.069244	16.558393
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103.921577	11.659122
109.045677	345.515442
113.041817	272.265625
121.048164	100.859207
122.049767	67.00148
123.024582	3688.760254
123.035973	575.036011
123.060791	18863.089844
123.073845	105.749542
123.957253	16.985989
123.99794	31.585621
124.084587	15.196326
124.30529	12.424768
133.046173	284.313416
135.058655	64.558395
136.029404	84.279076
151.055725	6001.174805
185.078613	51.586102
247.095718	62.337452
315.127136	23.603611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215651
PEPMASS=427.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cariprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1
INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215651
SCANS=4168
41.04636	136.711884
42.21077	30.354548
43.060383	66.193443
44.056969	421.207947
46.072281	1561.955444
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55.059101	73.400253
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58.069912	579.073486
65.04335	63.475281
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70.068672	1177.219604
72.047523	3474.417725
72.055489	29.057268
72.059402	96.244186
72.082916	187.825424
79.057137	336.727753
81.07225	966.402771
84.083328	340.540436
89.071922	638.202026
94.079399	60.791939
109.101616	1156.76062
117.054329	83.264908
152.02739	441.356445
152.14241	221.790222
153.028763	221.389526
153.034027	928.635498
171.972015	176.142853
188.003891	1551.082642
188.017212	102.537682
189.99942	312.4375
195.150314	996.406555
200.001129	56.924583
224.106384	35.188351
228.023438	62.328339
231.044113	239.423813
243.046143	283.856018
245.040771	197.027817
339.129486	42.050259
339.138641	1673.991699
339.150726	52.865173
341.139526	358.789001
382.144684	14060.658203
383.17691	19.598505
384.14267	3336.432617
384.715668	14.113611
427.202606	3225.034668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215652
PEPMASS=315.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215652
SCANS=4169
115.055077	1350.432129
117.070274	664.640381
128.061874	82.271889
143.047089	270.930817
159.043732	149.211929
160.052628	285.783295
173.059525	6236.717285
185.095154	137.875549
215.105652	259.248779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215653
PEPMASS=285.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iprindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21
INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3
INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215653
SCANS=4170
39.031063	31.698185
41.046593	32.310387
42.041874	193.00647
55.059879	929.023865
56.055004	53.582634
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103.056587	29.258757
104.049576	53.351788
105.071495	14.09923
106.066208	440.098389
117.057983	248.745544
118.06546	984.414795
118.074196	37.874638
120.081657	149.134537
128.047897	39.50034
130.065552	527.380615
132.081207	903.343628
141.070465	139.227158
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144.080536	480.58728
146.100739	43.636257
155.075516	44.104301
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158.097198	334.42099
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184.112198	184.161301
186.126053	28.726648
212.142487	652.842529
212.147614	31.090687
214.158585	5884.846191
214.179276	40.184528
215.310989	33.028439
240.173859	512.696228
241.171722	42.588406
285.229584	66.854073
285.236145	85.032784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215654
PEPMASS=411.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6773824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C
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SPECTRUMID=CCMSLIB00016215654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215654
SCANS=4171
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327.112305	1041.657104
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383.174194	255.976166
411.206116	13063.438477
411.221954	122.099365
411.229553	32.914326
412.230164	47.634754
413.226074	26.941998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215655
PEPMASS=674.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GFJ69DDT2E [M+H]+
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215655
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146.059296	92.040413
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300.051941	273.138397
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355.110474	107.159073
367.133606	1381.126709
455.163971	230.709351
518.231445	1752.774536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SX-3228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(-c2cc3c(CCN(Cc4ccccc4)C3)[nH]c2=O)o1
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INCHIAUX=BZLLVTYOOJNQIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215656
SCANS=4173
39.240063	11.0
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767.268799	11.0
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803.233643	11.0
844.014832	11.0
894.766663	11.0
1103.790649	11.0
1145.741943	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215658
PEPMASS=478.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI-155387 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LTKHPMDRMUCUEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215658
SCANS=4175
103.055473	1063.251221
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331.118744	9500.908203
331.131531	163.17247
332.127228	125.901413
333.40744	16.125061
349.130493	144.667511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215659
PEPMASS=378.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=720691-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YFRBKEVUUCQYOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215659
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361.189331	423.964783
376.202515	382.086761
378.217499	35684.648438
378.241364	319.255493
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215660
SCANS=4177
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321.179871	133.765808
470.177582	58.812771
488.182098	46.960857
506.193848	134.424225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215661
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215661
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325.120239	706.072876
326.478241	39.457645
332.136566	171.77858
391.166687	68.782753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215662
PEPMASS=473.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid [M+H]+
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INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215662
SCANS=4179
41.047653	95.559624
42.041836	201.31752
43.025654	113.940628
44.057129	243.62825
55.047161	167.900711
55.059669	156.239075
56.055378	275.714539
58.070126	728.930969
64.313255	51.185162
65.042061	83.409042
67.057846	2224.127686
68.053596	175.881378
69.036407	93.124481
69.060974	295.804077
69.07354	652.443359
71.052193	240.464279
77.040741	188.988281
79.058815	283.720184
80.051582	56.810703
81.072037	651.748779
82.067413	1656.629761
83.049683	165.209656
83.080902	102.764259
83.087021	66.801636
83.142685	14.552814
84.082481	66.889641
85.02935	58.014637
85.066673	48.173645
91.056396	56.846889
93.03418	28.640535
93.070633	117.380043
94.065422	33.656918
95.050522	3140.143799
95.057487	33.326485
95.073296	42.105808
96.081375	1156.606445
96.086609	136.893311
97.027863	54.027939
97.066696	797.98175
97.077377	25.447447
98.086464	15.936086
98.097839	5662.10791
98.108665	87.27446
99.046494	111.496994
100.11187	125.096581
105.031555	59.290783
108.081444	251.613434
110.058029	29.477699
110.097313	4158.352539
110.108284	132.503601
111.023735	32.088272
111.044983	151.258804
112.112282	594.424316
113.06012	3882.757812
113.065987	22.485653
115.076813	224.292999
123.044731	449.117371
126.091904	479.240356
128.106644	87.878937
137.02565	40.001228
141.054337	792.012695
143.033554	19.350014
143.070953	1290.717163
146.024399	65.168571
172.097549	89.346596
196.171356	99.923073
202.046692	89.86274
207.099045	34.555733
212.130753	24.664675
218.019592	59.259392
219.021118	26.164459
240.136429	33.905231
240.159424	25661.341797
240.175903	136.809082
240.184341	38.289013
241.043701	13.272752
241.461548	19.832483
246.036743	268.920349
260.115479	31.193108
343.104523	39.466663
343.116577	27.289547
343.126617	9265.828125
343.145874	59.573753
344.143341	29.106827
345.162598	13.222281
473.189484	2958.519287
473.21698	32.260494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215663
PEPMASS=495.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1
INCHI=InChI=1S/C22H27F3N2O6/c23-22(24,25)14-32-16-2-1-3-17-18(16)19(26-33-17)31-12-15-4-8-27(9-5-15)13-21(20(28)29)6-10-30-11-7-21/h1-3,15H,4-14H2,(H,28,29)
INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215663
SCANS=4180
95.050827	59.933662
165.049149	43.833588
191.065521	48.868153
240.160736	158.638962
262.142212	488.79129
495.165436	41.128555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215664
PEPMASS=506.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215664
SCANS=4181
39.031761	111.90065
41.047436	94.373718
43.061966	278.46225
44.05711	132.14212
57.074989	424.559631
60.048855	64.084221
62.027077	83.317871
65.042595	372.736267
71.052208	2010.278198
82.030708	51.78101
84.084824	108.53109
86.026901	24.535553
86.098335	1255.350708
91.055893	865.524841
92.050926	7438.274902
92.060204	117.240196
92.06414	39.15646
96.082405	50.347256
97.041191	72.625778
98.09864	41.537632
100.112625	314.492188
103.056152	132.607849
105.070259	114.706078
108.045052	6061.687988
108.052879	139.011566
109.04216	87.450661
117.070869	154.334732
120.081261	1465.484131
127.123405	41.819862
128.048279	186.22052
129.070236	1590.852783
131.085815	341.717743
134.096909	100.302788
142.085297	17.608242
144.080765	49.735878
146.05983	345.985962
146.095444	436.937073
147.082596	135.194656
153.102768	50.522381
156.011276	7044.926758
156.028793	38.39357
158.0047	70.317474
164.070374	351.341431
172.075882	89.395943
189.101212	379.254639
200.141922	121.020081
202.158966	753.23175
208.096466	778.82428
237.194443	106.620033
241.098114	109.383278
245.164825	1024.101807
261.159454	495.982758
263.176392	568.460815
351.226532	256.223358
392.201508	97.105377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215665
PEPMASS=528.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215665
SCANS=4182
257.102661	41.639771
414.181396	261.002167
441.165314	33.018253
527.312988	28.89633
528.214111	704.072815
529.225525	101.672516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215666
PEPMASS=365.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1477-57-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
INCHI=InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
INCHIAUX=FAOMZVDZARKPFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215666
SCANS=4183
37.090939	11.0
38.972031	102.0
41.04744	125.0
43.30167	11.0
55.060837	250.0
63.999001	200.0
67.058022	131.0
69.073868	388.0
69.93013	47.0
74.063126	127.0
81.073799	141.0
91.991486	85.0
93.992058	180.0
97.066544	118.0
99.899918	11.0
111.120667	111.0
116.071777	96.0
118.505722	100.0
127.966202	370.0
139.967316	470.0
141.963104	77.0
171.510849	11.0
176.232574	11.0
180.739594	11.0
186.91478	11.0
201.212708	11.0
288.383545	11.0
300.946411	11.0
304.290588	11.0
306.948425	11.0
334.805878	11.0
346.166016	113.0
365.195496	58.0
381.309937	11.0
404.456512	11.0
471.472595	11.0
523.022644	11.0
544.972046	11.0
570.5495	11.0
610.15509	11.0
611.925476	11.0
614.835083	11.0
691.882019	11.0
715.647583	11.0
716.891785	11.0
762.247742	11.0
767.494995	11.0
793.063416	11.0
795.435974	12.0
853.954834	11.0
871.040161	11.0
932.191101	11.0
977.794617	20.0
1036.609131	11.0
1074.740234	11.0
1152.152222	11.0
1172.006714	11.0
1196.56897	11.0
1231.507812	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215667
PEPMASS=467.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esaxerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)
INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215667
SCANS=4184
45.040329	26.504313
65.042	18.41037
67.058022	24.175758
79.056541	44.510098
81.036507	12.079302
81.071167	61.877064
107.086952	27.342493
108.045624	202.257263
109.104584	21.72681
121.101433	17.303642
123.080879	17.787691
155.085144	14.325753
171.059967	24.321743
180.081284	41.747528
182.097122	29.513525
183.103989	57.497906
184.052246	10.675262
184.075409	22.079342
186.069641	75.32402
191.064835	32.997837
198.024597	43.638618
204.061691	43.913132
206.077454	77.476402
210.086594	41.127407
210.092361	139.113327
212.087997	17.963314
217.070679	19.42993
223.072495	13.686981
230.096619	92.421539
232.090576	81.779373
235.132233	15.939159
250.104294	58.324741
252.062195	10.319059
252.099045	185.600067
270.099152	30.974072
270.110107	1875.812378
270.118408	45.764252
270.131866	15.874786
271.110352	65.395889
278.075409	23.80171
296.089386	1233.330444
296.098267	32.319431
317.167725	11.858931
407.162994	12.063087
449.115173	145.961761
467.128143	58.645943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215669
PEPMASS=474.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enasidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)CNc1nc(Nc2cc(C(F)(F)F)ncc2)nc(-c2nc(C(F)(F)F)ccc2)n1
INCHI=InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)
INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215669
SCANS=4186
38.025177	89.048233
41.046783	131.586166
43.036617	184.491028
43.061687	106.990868
53.044369	1578.778931
53.054157	55.986904
55.034042	29.29394
55.059578	3918.804443
56.054504	214.327515
59.062672	10.299038
68.027496	45.233147
68.053886	72.140335
70.068352	4312.591309
70.077606	132.999237
72.083755	576.801697
80.052055	2455.194824
80.058243	54.759914
82.054817	153.497498
95.061386	341.970551
97.07737	2256.27832
98.376007	16.816793
122.072769	228.772537
131.023773	92.344795
146.019775	203.133102
153.024872	273.358826
153.031738	78.63459
155.061157	43.474499
157.662689	23.216019
163.046539	135.035736
168.037567	271.708099
171.035049	67.107925
173.03157	2804.682617
173.042191	55.627277
174.014908	56.881805
187.048874	205.874664
188.042374	1645.563354
201.064163	97.407928
202.068466	52.530914
213.038162	1096.243164
213.050812	75.414482
220.066544	110.437424
227.077026	118.151283
242.08934	503.510315
247.079346	65.481003
252.073578	134.380859
267.08551	4740.758789
267.099731	80.562866
268.081482	201.598465
269.099304	769.966553
284.109955	225.062057
294.094452	50.032131
335.073578	67.991707
360.068054	320.00119
402.089386	724.206238
414.094452	122.315559
415.091125	42.411072
415.108307	151.199768
436.115265	56.24511
436.132935	317.342926
439.108612	94.315903
456.064331	52.034737
456.105835	84.166443
456.120056	179.356262
456.13681	42900.796875
456.16214	427.863525
456.177002	18.191322
456.430511	20.821552
456.774689	34.753479
457.117981	75.411461
457.416382	45.276405
458.136566	79.117538
458.358063	18.254734
458.664307	27.982615
459.811157	12.303837
474.148407	1161.718262
474.173065	20.317726
475.145935	62.919033
475.329895	10.717031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215670
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2
INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215670
SCANS=4187
41.046295	110.485435
42.041283	316.604614
44.056931	811.028259
55.059338	2612.532715
56.054607	9333.527344
56.06311	131.616959
57.051701	53.841125
69.073326	1849.335815
70.068367	7741.95166
71.084328	89.323036
72.082863	721.383118
81.073235	239.138565
84.083817	624.256226
91.055496	3970.581787
91.065948	24.187998
96.082184	945.128845
98.097778	30124.460938
98.108276	189.051193
98.3862	10.43248
99.094704	92.812004
105.070641	709.116577
119.086044	2525.912354
128.063171	334.784637
132.093857	104.377762
137.059509	738.02124
143.085526	680.247559
151.075882	104.786407
161.058517	99.757278
165.092239	826.55957
168.057297	126.270081
175.076202	248.951782
176.083725	520.121155
189.090454	183.952332
223.11705	127.350395
229.087509	110.025597
255.10173	463.372467
267.136749	1281.190552
267.152252	103.728157
326.174713	392.196808
458.239746	87.193245
458.269287	15314.056641
458.29126	107.494247
458.314301	31.162401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215671
PEPMASS=359.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1
INCHI=InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3
INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215671
SCANS=4188
21.639172	11.0
22.574713	11.0
98.542046	11.0
115.213806	11.0
157.336136	11.0
171.264114	11.0
177.084274	11.0
189.526306	11.0
317.130127	78.0
318.137817	64.0
329.983826	11.0
359.175659	215.0
369.140961	11.0
375.237305	11.0
545.324097	11.0
620.017761	11.0
654.39624	11.0
686.011597	11.0
832.990295	11.0
922.605652	11.0
965.730225	11.0
1033.294312	11.0
1046.016357	20.0
1121.604736	11.0
1155.844604	11.0
1221.012817	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215672
PEPMASS=337.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1
INCHI=InChI=1S/C21H24N2O2/c1-13(2)15-6-8-16(9-7-15)20-18-12-17(25-5)10-11-19(18)23(14(3)4)21(24)22-20/h6-14H,1-5H3
INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215672
SCANS=4189
43.062008	739.030884
77.041351	1603.583984
79.056557	701.091187
91.055984	5529.544922
92.050659	77.082649
93.071327	411.715851
104.042816	89.312523
104.050919	1194.957642
104.063354	1283.712524
105.03447	385.145447
117.070374	324.901398
119.08667	911.181824
120.044548	1528.562378
122.060463	461.236267
130.064438	1171.601074
131.050705	390.77655
131.074966	2819.532959
146.097015	3241.385742
147.05542	15293.640625
147.080109	388.492035
175.050095	3499.520264
181.076202	543.155762
181.083557	151.633209
182.083603	248.786453
210.079407	716.43689
235.088028	408.025024
237.066345	2613.31958
237.103149	170.391281
251.08345	124.923378
252.089264	463.848175
252.12645	1373.710449
253.09726	3366.813477
254.117035	27.489887
262.111725	111.304359
263.115143	359.24408
277.13324	1811.77771
279.027679	63.262154
279.112457	3647.028564
280.120483	7230.156738
281.148895	95.356865
294.826385	15.324582
295.079926	105.675415
295.097748	177.108902
295.144928	113981.023438
295.165527	3444.460693
295.586029	54.637108
295.642242	96.415398
295.651703	198.716812
295.917969	52.790352
337.191376	691.748901
1098.016113	10.719759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215674
PEPMASS=284.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cadralazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)NNc1nnc(N(CC)CC(C)O)cc1
INCHI=InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
INCHIAUX=QLTVVOATEHFXLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215674
SCANS=4191
22.117317	134.0
22.337978	112.0
28.51577	11.0
29.265398	11.0
39.990887	11.0
50.55761	11.0
52.020943	169.0
53.014572	90.0
54.033348	390.0
55.018269	498.0
55.053345	50.0
56.048344	94.0
58.065079	73.0
61.688766	11.0
67.027428	90.0
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70.063507	69.0
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78.034599	115.0
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80.049271	602.0
80.062126	21.0
81.046051	195.0
82.064438	130.0
86.095139	115.0
86.103882	142.0
89.663902	11.0
92.048676	90.0
93.056488	99.0
94.040855	88.0
94.05304	106.0
96.05545	270.0
96.068214	120.0
96.856461	60.0
97.03894	121.0
107.060089	109.0
107.07309	114.0
108.056267	234.0
109.076332	631.0
109.089607	89.0
109.191338	13.0
110.057953	248.0
112.077301	129.0
112.445068	11.0
119.08728	22.0
119.445763	11.0
120.055298	189.0
121.049187	107.0
122.072586	90.0
123.065453	69.0
123.48571	13.0
124.076332	11.0
124.087013	316.0
124.654327	21.0
125.069489	207.0
127.734818	11.0
134.072235	258.0
135.041473	66.0
135.090759	192.0
137.045471	120.0
137.08049	117.0
137.091522	84.0
137.817032	40.0
138.078979	31.0
138.091888	147.0
140.105927	209.0
150.066147	126.0
150.077698	93.0
151.103043	105.0
152.116394	13.0
155.112198	118.0
164.118301	415.396027
165.111206	86.0
178.119415	449.0
193.09259	143.0
194.13974	468.0
195.35672	24.0
196.128006	136.0
196.676071	23.0
212.145767	186.0
215.06012	24.0
220.119629	225.888885
238.129959	103.0
240.3479	11.0
254.129318	89.0
256.140869	129.0
257.810547	11.0
266.160919	172.0
267.685516	58.0
284.173462	296.0
284.566803	11.0
295.284882	11.0
401.380127	11.0
436.331787	11.0
480.780762	11.0
594.092163	11.0
833.748047	11.0
872.091919	11.0
946.179565	11.0
981.106384	11.0
988.262512	11.0
1016.766296	11.0
1026.726685	12.0
1072.766235	11.0
1186.779175	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215675
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
INCHI=InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
INCHIAUX=LSLYOANBFKQKPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215675
SCANS=4192
55.017223	73.832321
77.038673	1889.795044
79.053955	1537.718628
91.053032	413.738861
95.049133	639.174561
107.022301	84.839394
107.048958	51196.402344
107.061615	417.309479
107.34893	10.380523
107.354431	13.805223
107.613724	11.0
107.806412	37.637543
109.454079	16.46888
110.03492	213.211853
110.06105	165.760071
115.054428	256.170624
120.057144	150.573334
125.059891	764.493042
134.059067	97.813278
135.080429	7078.207031
147.078323	141.266052
152.069946	1530.548462
164.108185	96.202827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215676
PEPMASS=315.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215676
SCANS=4193
42.034195	427.959381
51.023479	150.140671
56.979103	36.594868
68.037331	171.602219
69.016113	32.136593
69.030617	56.169903
69.044624	43260.65625
69.054832	558.570923
69.28611	167.344437
69.291321	81.97345
69.71888	37.211193
69.846802	42.846096
70.042473	121.793846
75.023407	235.869324
77.038849	3351.957031
95.029266	1988.154541
95.034767	113.786942
95.048653	196.533218
95.060379	1557.225464
97.04451	614.409729
102.045433	234.057831
103.054108	23021.619141
103.065186	57.754154
103.35022	18.860434
103.686546	29.437199
103.933731	23.107138
104.065041	67.174911
105.044434	50.936935
105.072174	83.571388
109.04554	367.290588
113.03862	190.119293
119.76342	14.956207
121.044563	422.802673
123.024025	4716.498047
123.036369	918.642151
123.043564	138.764816
123.06041	25162.841797
123.069458	65.700478
123.073181	90.62133
123.588348	31.1772
124.081177	60.287434
129.043533	88.704712
133.044739	254.668045
151.055344	7884.239258
165.067261	52.009243
209.075897	93.723572
247.090591	95.249611
315.131378	262.621735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215677
PEPMASS=427.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cariprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)NC1CCC(CCN2CCN(c3c(Cl)c(Cl)ccc3)CC2)CC1
INCHI=InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)
INCHIAUX=KPWSJANDNDDRMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215677
SCANS=4194
39.023796	41.574921
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69.06926	65.723312
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72.04435	5600.331543
72.051849	74.099937
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73.187103	44.250481
73.748352	54.987347
79.053673	310.499359
81.070229	1330.118042
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84.081383	476.202911
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125.015816	75.336464
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153.03389	2607.640137
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188.002838	3359.976074
190.0	522.928101
190.013275	90.313301
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195.148956	1542.199829
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200.002289	229.769897
202.015762	59.820637
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228.020996	309.313965
231.046051	516.841125
240.206726	89.728584
243.044861	848.052368
245.039734	145.493912
245.057983	60.165955
339.130402	43.239712
339.140259	2036.316284
340.138428	63.580307
341.136383	507.024475
341.447113	15.221081
348.13089	27.624428
380.133636	207.204819
382.120819	182.620041
382.14502	22034.203125
382.165405	31.823544
382.169495	141.182251
382.261871	13.001505
383.408508	12.380097
383.434235	13.76257
384.142426	5852.967773
384.160675	109.784088
384.1716	87.309563
384.880524	23.374882
385.294067	20.145609
385.372681	22.995939
425.182343	78.579765
427.203125	6240.356934
674.341919	31.76532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215678
PEPMASS=315.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7325915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=Cc2cc3c(cc2C1N1CCN(C)CC1)OCO3
INCHI=InChI=1S/C19H26N2O2/c1-3-4-5-14-10-15-11-17-18(23-13-22-17)12-16(15)19(14)21-8-6-20(2)7-9-21/h10-12,19H,3-9,13H2,1-2H3
INCHIAUX=LWLXLDYYQYTXME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215678
SCANS=4195
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70.065247	118.416008
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99.094101	50.258564
103.054062	266.847382
115.054268	2435.541016
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128.062378	303.646881
130.042847	109.369247
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145.06572	55.899033
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157.100418	98.428261
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173.059509	11093.891602
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174.082382	76.407692
185.09407	185.128784
187.074905	123.882622
215.107101	459.351196
215.115402	51.668602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215679
PEPMASS=285.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iprindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c2c(CCCCCC2)c2ccccc21
INCHI=InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3
INCHIAUX=PLIGPBGDXASWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215679
SCANS=4196
41.027248	77.679474
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42.034405	84.154991
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55.054428	1644.193481
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118.065414	1993.855957
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120.0811	449.580109
130.065323	1099.286743
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143.065247	42.540279
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168.080673	126.595627
170.09639	1390.202759
172.111496	100.353996
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212.144089	1784.110474
214.158859	11963.857422
215.172745	95.761978
215.183746	38.580463
215.563309	25.132803
215.913956	28.677486
240.175034	1073.568481
285.22464	78.839355
285.234406	414.387817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215680
PEPMASS=411.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6773824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC1CC1)c1nc(C)nc(Nc2c(Cl)cc(C)c3nccnc23)c1C
INCHI=InChI=1S/C22H27ClN6/c1-5-10-29(12-16-6-7-16)22-14(3)21(26-15(4)27-22)28-19-17(23)11-13(2)18-20(19)25-9-8-24-18/h8-9,11,16H,5-7,10,12H2,1-4H3,(H,26,27,28)
INCHIAUX=IZVNOOHIAZYNQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215680
SCANS=4197
42.033916	76.628601
43.05489	69.790253
53.038589	100.118774
55.054459	3066.456787
56.050117	132.43866
59.060692	89.349442
67.05513	63.275665
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411.205811	18156.412109
411.229645	75.666161
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215681
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016215681
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215683
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215683
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SCANS=4200
65.037842	331.648987
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215684
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LTKHPMDRMUCUEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215684
SCANS=4201
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331.100983	35.421803
331.11911	5057.334473
331.140747	30.462296
333.621643	20.479523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215685
PEPMASS=378.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=720691-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCN1c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1
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INCHIAUX=YFRBKEVUUCQYOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215685
SCANS=4202
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378.794739	95.098373
378.993347	73.763939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215686
SCANS=4203
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215687
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215687
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215688
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215688
SCANS=4205
37.070564	11.0
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838.85321	11.0
854.886658	11.0
953.207397	11.0
979.04126	20.0
1017.267151	11.0
1099.307739	11.0
1271.789429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215689
PEPMASS=473.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(CN2CCC(COc3noc4c3c(OCC(F)(F)F)ccc4)CC2)CCOCC1
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INCHIAUX=HSMMHNBGQLGCBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215689
SCANS=4206
41.038918	369.553467
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81.069473	891.541809
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93.071152	87.000816
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96.06926	57.18927
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108.080627	891.535889
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111.044395	412.08374
111.103439	584.848572
112.111931	1547.47644
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115.036713	68.106651
120.043854	13.934064
123.042137	380.793182
126.091125	531.38916
128.108185	225.042404
141.054794	1038.802612
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155.020905	17.637669
171.020828	28.252819
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197.172684	71.477295
218.042419	79.323944
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234.035461	95.230034
240.159927	36833.433594
240.179855	215.251541
246.037521	295.075684
260.118134	73.255791
300.083069	65.340897
343.126312	13070.77832
343.148102	117.991692
427.186859	34.817696
473.188751	4935.175293
474.232452	77.334198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215690
PEPMASS=506.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
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INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215690
SCANS=4207
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241.102402	673.865845
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245.204071	48.949951
255.112839	41.593327
261.160187	669.028015
263.176056	1296.085938
281.184204	76.494606
293.198029	57.010689
307.162048	91.053085
336.135529	30.997465
351.229523	864.971008
392.201904	84.756081
418.178802	237.017334
506.236115	11.710237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215691
PEPMASS=365.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1477-57-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl
INCHI=InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20)
INCHIAUX=FAOMZVDZARKPFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215691
SCANS=4208
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1231.957886	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215693
PEPMASS=467.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esaxerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2C(F)(F)F)n(CCO)cc1C(=O)Nc1ccc(S(C)(=O)=O)cc1
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INCHIAUX=NOSNHVJANRODGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215693
SCANS=4210
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467.127502	55.072289
467.260468	18.724012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215694
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enasidenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DYLUUSLLRIQKOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215694
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474.148132	969.049316
475.140228	46.723862
475.324036	40.560051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215695
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215695
SCANS=4212
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255.101639	740.606018
267.138031	1713.371094
294.182251	67.320084
326.175842	293.802368
458.268372	21767.529297
458.294373	188.025787
459.760681	13.515574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215696
PEPMASS=359.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1
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INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215696
SCANS=4213
27.137251	11.0
42.964249	11.0
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925.959351	11.0
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1213.811401	11.0
1270.848633	11.0
1285.943237	11.0
1286.371338	11.0
1298.884521	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215697
PEPMASS=337.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-isopropyl-4-(4-isopropylphenyl)-6-methoxyquinazolin-2(1H)-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(C)C)c(=O)nc2-c1ccc(C(C)C)cc1
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INCHIAUX=FGKAKPPMUXXDDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215697
SCANS=4214
39.023033	168.861038
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263.116791	582.471985
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277.13385	3051.099121
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294.389526	98.446976
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295.164673	12513.338867
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298.509552	26.735676
303.274078	33.678379
337.209229	103.595665
338.194885	658.970581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215698
PEPMASS=438.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1
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INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215698
SCANS=4215
54.034836	104.268394
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381.217651	467.00058
396.225281	956.978516
420.261719	32.640896
438.272949	1987.71167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215699
PEPMASS=320.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3
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INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215699
SCANS=4216
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238.122971	6905.968262
239.70195	15.475311
302.165558	58.983006
320.176331	6507.750488
320.199341	87.225067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215700
PEPMASS=388.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
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INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215700
SCANS=4217
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318.356323	20.224409
319.082764	757.211426
330.128479	43.249718
388.160767	445.963654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215701
PEPMASS=347.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Traboxopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SQODSURYUNVIBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215701
SCANS=4218
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225.078522	2007.248291
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232.051193	79.048393
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245.016953	62.125454
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302.093872	844.776611
303.106689	83.42131
347.15329	2241.248779
349.150909	402.990723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215702
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215702
SCANS=4219
56.049477	1012.772339
70.065399	2162.993896
72.0821	794.288635
88.076401	81.228729
91.166824	98.774101
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100.055481	59.327965
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100.832863	16.647444
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134.051498	195.892273
146.054489	214.181503
161.065353	104.562355
164.026611	79.906418
188.051239	459.194763
204.045898	1150.278809
220.017731	4047.258545
232.081787	132.644608
234.068771	116.162567
257.083557	194.377151
267.976715	78.319481
270.051666	183.669205
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273.103088	359.583252
297.035828	968.202271
308.007782	166.225891
314.016388	52.771275
347.962555	598.891418
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351.016022	85.581284
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377.959991	243.287277
378.011871	194.902802
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382.046753	846.415771
383.069763	84.123833
384.04483	540.055115
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384.10025	63.903591
392.000549	21.746681
393.964417	2252.105957
395.965424	1275.306152
408.043549	173.126663
418.000458	257.116333
420.005737	292.820679
423.006104	269.724609
423.994141	1083.919434
447.012512	64.253319
463.024506	1389.026123
465.02417	968.631714
492.038208	243.167358
509.065582	1720.110962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215703
PEPMASS=568.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
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INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215703
SCANS=4220
41.03952	118.748062
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123.043388	317.553497
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178.06897	69.979073
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180.132828	57.581528
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190.158676	2358.891602
195.149048	172.971512
196.080704	43.532261
197.062515	621.915955
199.057816	57.569538
202.085022	1547.422119
202.088806	29.019115
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236.163498	78.588966
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251.208191	115.275864
265.229004	63.337326
312.105225	365.042633
316.173187	28.142353
330.115997	15619.782227
330.137848	86.424843
331.138824	51.878502
332.115448	534.987
344.167114	62.960976
399.238129	77.508308
399.247498	336.450989
400.250214	147.359436
449.222778	51.372429
467.236542	11313.453125
468.267517	171.947983
469.236725	1241.190063
469.249664	46.796288
568.320984	1783.297485
568.345093	26.524641
568.356018	26.73744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215704
PEPMASS=455.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3
INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215704
SCANS=4221
43.017422	74.519928
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68.05024	167.578476
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115.055	271.387817
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121.06488	3342.960205
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131.085114	1055.325317
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145.102386	167.218124
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161.107422	1839.030518
163.111649	24430.177734
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164.123291	227.132492
165.070663	178.477921
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167.085632	1744.688354
181.101501	254.193176
275.211395	603.826172
276.175659	851.272644
358.217316	711.098022
455.306641	1437.302856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215705
PEPMASS=360.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DUP-860 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2
INCHIAUX=RNKZWLLOIOLSMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215705
SCANS=4222
41.688087	63.305866
42.02145	75.774826
43.029209	581.389832
43.034397	89.45491
69.964355	64.184746
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70.040092	80228.46875
70.049438	1213.795044
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165.069977	80.578148
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202.077133	703.768372
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213.046204	154.946487
214.055786	88.195999
225.047516	76.212219
226.05455	647.962891
228.052109	38.127655
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235.006805	155.2827
237.047394	350.700745
238.054337	5900.960938
239.076355	23.683102
239.327484	34.439415
249.025192	104.065735
254.047211	124.358917
255.051178	40.6367
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261.02359	441.883789
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265.035461	78.077507
273.023285	355.727417
289.021362	45.460361
290.019684	93.666344
361.068115	42.642246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215706
PEPMASS=316.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rac-Efavirenz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1
INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
INCHIAUX=XPOQHMRABVBWPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215706
SCANS=4223
21.96666	94.0
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373.504913	11.0
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536.417603	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215707
PEPMASS=705.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTK-853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
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INCHIAUX=JQLOVYLALGSISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215707
SCANS=4224
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705.118774	29489.685547
705.173584	69.652809
705.311951	24.326023
709.327515	21.874617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215708
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215708
SCANS=4225
42.03418	134.364792
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101.019432	107.17157
107.031403	28.921831
118.021156	195.161743
123.019432	67.617744
124.034782	45.1185
125.997025	28.100588
127.02475	11.307177
127.035477	9142.643555
127.045883	96.515305
127.699043	11.449363
134.040634	911.490906
137.020111	45.916363
137.032043	361.345154
138.027466	2480.116455
145.025787	687.499634
147.040314	84.232536
150.027832	975.644043
153.037537	383.678741
154.04628	8043.365234
154.061676	93.185623
155.433365	18.941696
157.025253	92.387169
157.033844	24.200878
158.018051	27.912909
164.042908	37.610996
165.038635	134.895462
168.03891	200.441238
169.024902	52.713634
171.041458	1742.525024
171.060089	65.43293
174.037079	36.192688
174.052628	28736.195312
174.061859	95.189827
174.067444	204.691879
174.073944	32.591522
174.077621	27.568571
174.862686	18.242533
174.923965	20.46398
174.937164	11.007548
175.124466	16.535353
175.195755	17.518337
175.216385	12.317226
176.044037	248.344238
191.054932	57.847424
192.063553	83.062042
192.99585	16.160534
193.069717	16988.216797
193.087006	133.742859
193.094543	20.675053
199.037979	141.997284
200.06749	36.362587
212.071762	19.934141
216.063217	29.773605
219.05011	448.482971
235.069397	35.812683
235.08017	11423.677734
235.090515	41.027096
235.097168	70.071793
235.106674	30.675589
236.071915	41.395725
236.098251	47.480301
236.544907	10.631999
254.078125	151.478943
320.056793	43.306934
349.091095	73.088768
366.1138	82.476288
391.099609	1926.284058
409.130402	61.244301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215709
PEPMASS=317.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11H,5-8H2,1-4H3,(H,19,21)
INCHIAUX=NMYCTBARPUAEQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215709
SCANS=4226
107.084991	87.229988
116.048027	68.791946
117.057716	89.255554
119.059166	67.275681
130.064957	231.276657
132.08075	262.473328
141.069748	35.225189
144.082001	673.648743
156.067902	358.912354
158.082977	111.393143
158.096863	251.844315
162.12886	162.70755
168.079941	57.101986
169.076401	58.882961
169.088547	132.552689
170.084045	96.660896
171.091446	1855.855591
172.088867	135.437439
175.086807	47.18705
176.130829	47.54422
180.080154	44.985817
182.09874	82.870354
185.107254	474.462616
187.050461	63.52869
189.13916	178.249573
196.112106	601.73645
200.094254	294.852692
200.130585	1529.394897
210.127594	237.482269
211.050613	66.546181
214.072647	54.836845
214.144119	207.608704
214.151367	113.070961
215.080185	166.633713
227.082535	454.282623
228.125824	741.419861
229.150101	25.678499
229.170135	95.143608
241.096054	173.805435
256.119995	604.8479
257.163483	115.536194
285.160034	16644.548828
285.178375	85.336838
303.170593	835.015503
317.186859	66.334503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215710
PEPMASS=520.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDARUBICIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1
INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215710
SCANS=4227
30.785656	11.0
86.060684	11.0
191.01503	86.0
256.656494	20.0
313.043915	244.0
313.054626	247.0
313.076385	13.0
373.074036	91.0
854.268066	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215711
PEPMASS=419.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aticaprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1
INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215711
SCANS=4228
89.039207	89.469337
90.046165	817.908936
107.0494	367.938049
121.008804	160.119003
146.053238	99.530663
154.072311	149.978134
171.060196	362.421967
173.07605	1301.043579
174.128265	1002.881653
199.055893	263.208862
243.997391	46.007286
244.076904	36076.527344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215712
PEPMASS=311.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trepibutone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1
INCHI=InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
INCHIAUX=YPTFHLJNWSJXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215712
SCANS=4229
43.018326	126.046577
45.03368	71.408531
55.018162	973.649658
73.029503	231.726944
77.037643	118.854706
79.055359	117.519348
81.03363	248.428238
81.071449	80.248871
89.038795	63.028374
91.054443	197.714935
93.03524	162.709366
97.027527	116.611671
101.02272	150.334366
103.055298	45.462826
107.013489	70.069435
107.049599	482.555328
109.028336	1017.333557
111.044556	139.764114
115.055305	67.188316
119.049332	101.907951
123.045189	80.58622
125.023827	112.929337
126.03167	250.028839
135.043686	673.275635
135.050201	78.756233
135.059998	21.364281
137.023087	88.169067
146.069412	70.715927
147.041107	113.463959
147.046326	111.548943
151.038498	76.770821
153.018768	374.597961
153.054962	283.377258
155.070816	109.547623
163.038376	425.246582
163.075989	246.036926
179.032288	240.199188
181.047485	197.862061
181.085587	135.180328
191.071609	350.168274
193.086334	192.309158
207.063675	145.388412
209.082108	253.259827
209.115326	225.494766
219.101776	93.720093
220.109268	269.59552
235.095383	44.191177
236.104553	347.58429
237.110657	514.503662
237.117523	136.818771
247.097702	62.778603
247.138504	66.057312
265.143585	793.041992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215713
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215713
SCANS=4230
39.023037	58.700607
41.03841	74.661034
51.020283	12.79312
55.018147	1825.825806
55.054485	441.08078
56.04974	662.587952
65.038689	151.212601
67.030396	52.350349
67.053947	50.554111
68.049187	51.404053
69.033249	46.076279
70.065369	126.809441
70.288467	35.779377
77.038681	104.134659
82.065834	318.151733
84.044235	784.448486
84.080734	22581.648438
84.086899	52.438591
84.093452	75.474991
84.626808	16.644863
84.710922	17.299139
84.961624	47.109478
85.077644	108.610596
85.096146	13.989199
91.053185	24.44416
93.03363	208.567963
95.048195	74.762634
96.042793	30.219034
96.081055	116.595284
110.097214	112.842949
120.080673	36.879135
129.04277	51.292854
138.091354	11950.393555
138.101425	90.510994
138.107056	94.389977
138.755035	10.88869
141.071732	89.032883
156.069916	62.545265
181.04982	99.044479
183.079208	45.351124
184.071243	57.425491
184.077332	97.421516
209.046204	58.628826
211.084076	43.959766
287.097748	39.776443
304.11972	8784.270508
304.141724	53.597023
304.150543	10.647411
304.16803	30.088608
304.263916	13.36927
316.117462	94.334503
358.128021	189.671082
385.17569	48.993576
387.190033	171.681702
387.19989	60.839211
441.203857	3021.339111
441.22113	50.123501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215714
PEPMASS=431.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resocortol butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3
INCHIAUX=NYLJGSLNIOEAHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215714
SCANS=4231
39.023586	60.398266
41.03912	222.219269
43.055355	395.186005
43.058414	77.161064
55.018028	157.99707
55.054649	380.75415
57.033607	5949.325684
67.054573	679.777039
69.069977	380.631409
71.049294	684.980652
77.03894	257.511902
79.054436	687.682556
81.070152	923.322754
83.049149	762.349609
91.054237	993.041992
93.069733	1684.413818
95.049965	70.812263
95.085838	1290.405518
97.065117	3035.630371
99.0439	383.505249
99.080811	76.765129
103.055214	122.28315
105.069435	2196.468994
107.049377	267.601288
107.085197	1007.857727
108.098495	25.254303
109.064819	1124.197388
109.101433	396.389709
111.081047	142.547943
115.054237	222.559708
117.071213	488.907745
119.085571	1329.468628
121.064758	7039.808105
121.075562	24.002069
121.100273	365.335785
123.080391	1721.678101
123.087593	76.685364
123.095512	38.946663
128.06192	219.962173
129.069458	500.235718
131.085083	1100.843994
133.064499	227.10849
133.101349	697.742615
135.081635	528.710327
135.096817	57.18454
135.117813	359.916809
137.095932	311.667511
141.068481	229.451401
143.08429	1014.875061
145.064896	134.944412
145.101334	2854.394775
147.081055	390.646606
147.117096	2707.586182
148.088684	243.064468
149.13237	325.948456
153.071167	58.68335
155.085556	520.170898
157.100708	634.753174
159.079834	385.117828
159.116455	833.169434
161.097153	587.704956
161.132431	647.601318
161.952225	26.014843
163.111572	1368.383423
165.091293	82.847023
168.091309	66.797447
169.100891	503.612335
171.116531	541.92218
171.131851	36.809006
173.098145	412.250458
173.133301	1045.82605
175.111465	542.628052
177.090942	66.269623
180.095642	75.820747
181.101959	263.285461
183.117065	935.707581
185.132126	3094.303955
187.109756	86.935043
187.148178	584.209839
189.126465	323.770721
191.143097	216.554214
193.101135	76.901421
195.115067	291.969788
197.097397	82.3946
197.130737	154.531219
199.113663	109.653008
199.149078	204.473801
201.128098	452.199707
201.162781	89.912125
203.139236	34.117672
207.116867	91.804611
209.132553	351.294891
211.112213	37.592251
211.149063	1101.039917
213.124008	176.449066
215.144409	187.433884
217.122955	30.130892
217.163223	57.026775
221.132919	80.30162
223.14711	184.033661
225.162292	336.299347
227.143463	201.861694
229.158356	140.52774
233.130661	166.244492
239.179352	70.879539
241.159439	292.01886
241.194275	93.428291
243.174118	231.383041
249.164291	307.828827
250.174728	64.182564
251.141403	100.991478
251.178513	1065.592529
253.158356	648.653198
267.174103	1409.176025
268.168396	62.520161
268.196686	74.761124
269.18988	4786.95166
269.201019	98.66787
281.153473	52.208855
281.190125	194.689102
283.205444	264.354614
285.182678	90.433769
286.19339	231.529572
287.201508	1163.227539
297.187347	51.376564
299.201355	88.376343
307.204407	279.766052
307.211212	118.774406
325.21106	359.195831
343.226624	97.737244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215715
PEPMASS=438.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1
INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)
INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215715
SCANS=4232
42.045002	215.150299
44.060249	288.216949
54.041111	203.132248
58.071911	621.772339
72.084251	115.405762
81.046944	142.329758
81.05822	160.245056
82.068581	258.877808
84.082588	392.005035
95.064102	92.264145
96.0839	580.4151
101.109604	272.85907
108.057068	113.575493
124.076599	1049.883911
149.085403	180.037827
150.101959	147.197845
173.081573	305.791748
202.107132	83.94342
215.104294	207.686478
216.125412	550.630371
231.124222	108.518913
244.129349	472.437775
258.145935	578.196899
268.134918	92.094414
270.147095	692.516968
294.151855	90.518913
312.15274	65.273514
315.20285	841.116577
325.149384	180.273178
325.156586	116.179108
327.203827	1576.221558
339.166046	1429.029053
353.181183	36.914963
355.197906	1108.934937
365.184357	100.944687
369.21991	274.952454
383.218994	101.537659
396.224518	1181.319214
407.233368	71.301979
438.271667	2822.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215716
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3
INCHI=InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3
INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215716
SCANS=4233
53.046379	77.5494
83.063362	330.362274
115.054581	66.569611
129.069534	84.229118
141.070572	414.888824
142.064896	62.955692
143.074982	47.847553
153.070908	61.158852
154.066132	485.683502
154.078323	110.357521
167.072525	937.543335
167.078384	125.374062
168.080627	2788.298828
170.086838	46.220459
180.080429	1004.734497
182.095764	1457.358765
186.358353	56.564941
194.096832	562.735168
196.074097	61.873562
196.112	21990.267578
196.12822	99.050049
197.082504	673.354492
197.13298	13.144022
197.480667	43.85054
197.503647	15.281871
197.559494	13.093352
198.252792	24.473989
208.109955	264.999847
210.088593	71.469322
210.127441	12127.921875
210.97052	19.673504
211.011581	16.162745
211.688705	29.799639
212.592499	13.716484
238.122269	5174.355469
239.149307	35.217846
320.175598	5069.237305
320.188019	178.878632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215717
PEPMASS=388.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215717
SCANS=4234
44.059959	489.607025
58.072796	60.825951
67.061928	60.457863
72.085373	1283.419678
72.0951	15.457499
83.032951	63.427406
86.100143	181.978302
89.041405	163.49791
91.054031	40.441925
99.001915	86.183182
100.079918	66.477074
100.114075	5467.459473
100.119942	119.979477
103.056824	185.362885
107.03083	146.076904
109.046005	3733.110352
109.055679	45.08054
110.401329	12.448132
115.05455	96.773277
115.088409	314.956848
117.059013	91.854042
118.060822	48.220287
122.04126	329.191162
123.024635	511.756775
123.061066	105.486191
125.015602	1129.14917
127.013458	104.057899
130.065781	995.574219
131.072952	1966.739014
131.083588	73.685242
134.040207	2769.185547
138.009094	58.576347
138.013412	102.206169
139.031296	81.430901
140.008057	129.654633
143.118317	305.505066
144.04425	134.636475
150.009903	520.705505
150.01741	88.845474
150.03508	45.452759
159.067673	69.212852
162.011871	62.98093
162.034378	318.139587
163.004166	57.988716
164.026215	503.285339
166.023331	110.519745
166.041336	486.294586
183.061249	52.004219
184.068573	280.857544
190.055908	25.107815
191.036896	234.56337
194.037308	33.797836
209.064377	313.442261
217.022232	61.193699
223.0802	46.809868
225.09581	418.090332
236.075989	202.792633
244.03244	401.942566
252.083084	34.372223
253.089569	251.092285
258.046783	161.293579
259.043549	56.46027
259.054474	122.996956
260.062378	886.933594
271.042847	238.264694
272.028046	559.250916
272.062836	88.864403
273.041534	205.107437
273.056641	113.520042
273.068878	20.072557
279.095184	31.052429
280.09314	19.917482
285.05661	59.485275
287.036438	66.024452
287.050995	959.30072
287.073639	770.59552
288.058228	3530.933105
288.068939	93.640205
289.048676	218.381226
295.059601	158.543854
302.097992	77.486664
314.711304	32.932152
315.069397	34131.503906
315.090118	146.368637
315.104553	38.74892
316.09613	102.33683
316.298279	21.953428
316.343231	20.872667
316.47879	19.207951
316.663208	44.651428
317.001495	22.361807
317.085205	2758.654053
317.102173	70.584358
317.447723	15.624591
317.605804	10.300471
317.639374	19.466862
319.08313	416.936188
388.158966	452.336029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215718
PEPMASS=419.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aticaprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1
INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215718
SCANS=4235
44.023106	302.429962
55.025677	150.532776
63.026989	36.95797
65.044502	38.236652
68.01841	52.199535
68.053383	28.114067
70.070831	59.033875
73.012466	23.453957
75.025826	23.291183
77.042015	178.775757
79.057114	35.158108
83.032722	685.890198
89.041267	247.234818
90.048729	1543.000122
93.015747	92.398712
95.029572	53.878895
105.036911	29.723087
105.072029	25.43314
106.066582	47.665401
107.050415	1098.87439
109.047234	54.348354
110.040863	91.011383
115.054871	253.433594
119.087303	145.372375
121.004379	38.733517
121.010117	623.866943
123.036507	47.533436
128.062393	69.329468
129.066833	80.731071
133.036209	33.101379
133.045074	228.294342
138.034622	164.255798
139.054413	70.173477
140.051117	30.984186
141.070236	299.974854
142.076859	446.695099
144.090897	66.639015
145.100082	63.162006
146.053635	203.907486
147.060104	318.792145
148.055267	70.799988
150.037613	91.956177
150.072815	71.514671
151.042679	232.954239
151.05394	422.263306
152.080078	65.726685
153.058395	62.446529
153.070282	1418.60437
154.064789	19.912033
155.059387	67.011642
155.065552	44.452499
157.100769	487.207123
159.061417	41.128166
159.10498	29.3988
161.063431	73.230141
161.077286	31.131075
166.065079	40.266598
167.072388	124.926155
168.078629	466.721069
169.04335	29.953224
169.065918	113.165497
170.050064	125.347412
170.058731	58.724709
171.05925	764.837219
172.068161	274.466797
173.05397	20.255457
173.062683	118.810196
173.075897	2416.509766
174.066269	59.149147
174.127594	1655.069702
175.05452	31.709478
175.232193	19.451323
178.06337	135.953827
179.047546	23.821199
179.067551	15.752557
180.064621	29.522366
181.065369	139.439514
183.061111	159.36142
183.07193	45.423283
186.046875	101.417778
186.05748	35.027813
187.079941	42.734776
188.086472	71.070618
196.071808	34.638916
198.06958	47.15794
199.055603	700.962402
200.063293	119.289879
201.059448	318.301025
201.070038	502.78653
207.041229	44.714451
216.015396	31.292364
216.076431	101.488472
224.067307	49.134026
227.050003	164.690628
228.058609	22.901011
244.016617	28.293159
244.059662	110.931702
244.076935	67218.632812
244.096069	928.553528
244.208191	30.74836
244.275116	15.059291
244.529343	48.002174
244.539108	80.484749
245.061783	38.348949
245.299881	20.026392
245.372101	15.690917
245.490967	14.823946
245.833969	26.737673
246.325455	20.043247
246.417374	16.789474
417.199768	21.472733
419.212769	107.438614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215719
PEPMASS=347.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Traboxopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2
INCHI=InChI=1S/C19H23ClN2O2/c1-14(11-21(2)3)12-22-16-6-4-5-7-18(16)23-13-24-19-9-8-15(20)10-17(19)22/h4-10,14H,11-13H2,1-3H3
INCHIAUX=SQODSURYUNVIBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215719
SCANS=4236
26.468374	34.489666
34.002434	25.609064
39.500664	52.082298
42.045311	243.303574
44.06002	175.511337
58.071861	23379.208984
58.080494	133.75058
58.500202	10.874745
58.630032	29.270437
58.752731	14.185092
59.069187	137.925079
63.031361	51.781151
65.043861	79.525963
71.078491	310.2099
77.042015	214.739746
79.057678	235.318741
84.083984	96.908981
85.0923	720.019958
92.051781	116.037354
93.073662	54.018154
100.114059	10276.169922
100.13015	77.548042
105.058121	72.995026
105.071785	34.441315
107.050743	231.907104
113.016624	80.757339
120.044914	481.37619
126.995354	83.100098
127.012787	64.279861
133.051132	142.100296
141.010437	384.584015
145.064133	78.88073
154.005585	161.721069
154.065643	139.716187
167.072342	92.572227
182.059921	141.615936
196.075699	66.854683
217.029068	66.200851
217.631714	40.519058
219.029617	29.22998
224.070648	149.26207
225.077927	1102.294434
231.0439	55.780029
232.05365	89.609138
239.130066	83.816277
245.025223	261.563446
248.047256	55.047474
260.046631	3227.36499
266.11908	72.001755
267.125641	163.747238
272.084229	64.043449
274.097565	77.40728
302.094849	679.118713
347.151855	1218.142578
347.156433	16.424973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215720
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215720
SCANS=4237
44.060089	133.553162
54.042908	90.66729
56.056725	1156.181274
70.070015	1518.279419
72.085541	633.562622
84.047913	156.506378
85.056236	212.470581
86.026604	86.28598
98.061554	748.676575
100.056953	53.545319
100.070137	84.651505
100.077538	30094.917969
100.086258	194.61792
100.786041	25.170492
100.937897	29.642065
111.002052	228.842133
111.985329	76.823151
146.053268	141.234329
160.054352	84.734047
161.065033	241.780228
186.954727	168.706161
188.04837	177.696259
204.046432	1060.746216
220.017822	2311.948975
221.01535	77.231514
239.963226	40.24852
255.039612	51.439308
270.048096	128.305237
276.066803	54.281895
283.969879	100.708633
297.03537	508.701691
314.022003	43.094513
328.071045	69.618057
339.085419	75.731674
347.960968	376.177063
349.958252	227.419312
349.975098	363.291016
355.081757	67.207863
375.951294	60.606457
377.953308	91.291641
377.971252	200.165009
378.004852	46.04493
379.968323	91.720757
379.976013	75.792839
380.008972	70.024391
382.045837	567.215637
384.042755	358.097351
393.966644	1209.784912
394.981232	65.811592
395.963806	658.845154
404.960693	20.270475
406.985596	98.024559
407.040283	88.113602
408.97641	93.474609
418.006683	122.678772
420.018799	37.046116
421.997772	957.377136
423.994659	471.451111
432.007202	50.958176
435.028137	232.392136
437.026947	83.415863
446.000549	88.759018
463.025452	796.092773
464.011017	53.458839
465.02179	396.829712
492.032959	107.277802
494.03064	85.506126
509.066528	830.732971
511.063263	343.758545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215721
PEPMASS=568.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215721
SCANS=4238
28.060207	16.346144
44.060089	45.444973
44.988842	106.348083
58.072018	20.501331
69.038223	235.584808
77.042648	210.222824
79.057892	252.940933
86.060661	50.840816
94.067413	25.088459
95.051537	122.580956
101.00708	39.393085
107.050697	1043.376709
109.012024	149.966278
109.066154	338.748871
110.018166	38.629398
111.026772	11.760458
116.063705	63.366413
117.070648	134.429138
121.06559	187.269501
123.026741	3419.672119
123.044823	61.839382
125.02195	85.677567
125.062851	75.863617
128.062149	79.058556
133.06572	76.998207
134.060944	465.73056
135.025909	1053.608887
135.032516	45.020821
135.044586	30366.464844
135.05394	89.829124
135.214539	11.837815
135.382233	24.406246
135.612427	13.475232
136.009338	31.218063
137.041595	72.540047
137.048279	57.06139
138.12854	2327.356934
138.849869	45.681049
139.125748	42.142555
145.063934	27.888536
146.072571	93.308586
146.097336	70.864494
148.074753	175.017136
149.041489	304.378754
150.126556	308.430847
151.055161	42.41526
152.070816	720.78241
152.143707	530.959167
159.079605	162.50238
160.073944	51.838291
161.042389	400.618835
162.125748	34.51918
164.143875	90.019844
166.121597	68.596069
174.091614	157.330261
176.070923	206.174164
179.053055	535.03418
183.147079	29.519766
189.15033	45.508884
190.160339	734.298523
195.148102	41.817337
202.086731	477.672485
203.093353	20.615637
206.152191	52.531254
239.210373	494.572418
251.210464	63.084003
312.107697	215.049026
330.103271	51.747021
330.115875	12339.606445
330.136017	95.403259
331.110229	38.944828
331.132721	82.159348
331.93631	18.736067
332.112427	367.675873
333.205536	48.720634
399.232635	15.947161
399.246674	395.577667
400.244415	23.054987
449.228668	53.518627
467.23645	10145.387695
467.267365	22.891273
467.27475	12.95507
467.307617	38.354778
468.264862	25.579302
469.229645	507.012299
477.219269	39.204491
512.256897	109.453697
568.200317	23.096895
568.321899	1469.087891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215722
PEPMASS=455.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3
INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215722
SCANS=4239
41.050831	61.975277
43.063602	77.454796
51.031513	58.02388
55.061947	301.363342
56.056763	283.688568
67.059959	103.374344
68.055923	111.855957
77.042778	138.252335
79.057671	303.468903
80.051476	67.525749
82.06813	774.646545
84.083397	99.765282
91.056801	2532.832764
91.11293	24.835506
91.746498	22.87064
93.072357	634.654907
96.082741	1316.202026
97.078049	72.523926
103.057304	167.247101
105.071228	6584.777832
107.050804	317.30722
107.086487	438.121826
108.081978	154.043823
109.089767	401.944275
109.1007	49.431675
115.054749	107.940636
117.072441	178.745071
118.078201	622.406372
121.065796	2099.654541
125.107193	82.440636
129.070328	33.552402
131.085724	630.381897
133.101608	8205.762695
133.114105	194.301224
135.080292	156.278839
135.117233	286.739441
151.112411	491.794312
152.062149	36.194035
161.10556	773.893738
161.110703	71.495995
163.111755	21307.814453
163.121918	76.075829
163.864304	34.697269
164.030487	25.191385
164.484116	14.984509
165.070602	109.082069
166.08136	116.056137
167.085327	1946.612915
167.093536	38.318573
178.119553	92.882637
181.099503	175.36322
196.112473	75.136383
217.162033	32.375679
233.131393	24.332546
244.167572	27.921076
259.190918	45.21236
260.203003	55.544765
268.168823	780.890076
275.211914	804.239624
276.174622	497.578491
278.190704	81.999458
358.218262	445.803192
384.226959	58.755039
455.28595	79.213058
455.305573	2344.170654
455.325989	72.358856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215723
PEPMASS=360.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DUP-860 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2
INCHIAUX=RNKZWLLOIOLSMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215723
SCANS=4240
43.040504	721.27179
70.039024	103.533035
70.04493	96927.460938
70.055229	2173.247314
70.099525	23.562872
70.105095	81.809586
70.287735	355.318665
70.691055	36.838715
70.724678	30.15729
71.041473	611.326477
75.027031	525.143921
77.042923	423.313232
89.04113	576.706726
91.056313	476.368256
99.00135	246.686035
101.040039	479.03598
102.048218	639.547424
111.001015	6199.029785
115.054909	2434.223389
116.063248	3332.213867
116.312218	15.862745
125.015907	14418.694336
126.171745	28.756601
127.013329	1501.960327
129.01001	1051.139404
129.046768	224.798492
133.066269	99.177071
137.015274	3431.29541
138.994644	12091.754883
139.006271	2538.172363
140.992981	966.010803
141.010086	510.260132
144.055939	121.614113
149.013885	791.847351
151.03125	1447.717285
153.029251	176.077911
178.03952	32.194691
178.076401	72.799614
179.084656	186.029709
191.085251	780.05249
192.095169	163.753693
202.077499	1172.039429
203.085052	1967.198608
220.085617	114.054665
225.045441	67.136887
226.054718	384.779266
227.058807	320.919678
228.070435	159.672379
237.046387	351.277802
238.054489	4486.254883
240.049377	213.938782
254.05127	88.025642
256.063446	59.671154
261.024567	111.367332
263.022797	63.00882
273.022858	171.19252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215724
PEPMASS=316.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rac-Efavirenz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1
INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
INCHIAUX=XPOQHMRABVBWPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215724
SCANS=4241
43.028915	75.618294
53.046505	2189.739258
105.071396	60.308483
115.078049	33.758923
138.030396	287.730377
140.048828	189.266983
141.070206	145.893738
166.065079	142.121857
167.072876	662.427673
168.036957	114.321434
168.080688	1547.27417
168.341675	10.604018
170.051224	100.893738
188.025024	381.883514
189.037628	213.558029
197.067734	59.321438
201.034256	287.430359
202.042267	293.153595
215.053421	148.12767
217.06749	92.496429
220.014542	135.84642
222.053528	317.100464
224.005066	476.946808
230.013489	387.200684
232.013824	434.240051
235.060562	158.186615
244.014618	984.078064
246.029739	87.228127
250.022247	298.010315
263.055695	84.087494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215725
PEPMASS=705.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTK-853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)
INCHIAUX=JQLOVYLALGSISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215725
SCANS=4242
83.064377	112.16922
111.002747	102.778305
178.044693	279.74115
192.044708	163.28244
192.052734	87.389153
193.027878	336.79715
205.053406	974.833496
219.074005	141.94577
232.062408	63.182777
260.096466	6029.13916
261.087433	80.932205
262.094604	148.762985
458.387299	59.348476
495.12027	141.385635
705.121704	26437.496094
706.001038	60.24881
706.154175	168.473022
706.512268	72.309563
706.666748	40.675117
707.18042	41.235252
707.205627	32.336678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215726
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215726
SCANS=4243
43.028717	704.392517
44.060108	229.635956
54.041733	80.55378
55.036217	128.792343
55.996414	59.356903
56.019905	98.813828
56.056759	4262.476074
81.048553	258.836792
83.027573	222.824707
113.033142	81.64476
118.021736	149.841019
122.022667	75.58844
127.036369	6923.802246
134.040131	412.999603
137.033127	244.423111
138.027863	1419.880981
145.027145	548.187683
150.028442	867.522522
153.037201	151.794159
154.046127	5111.191406
154.057922	151.397766
154.746567	16.775803
155.502991	14.633298
157.025146	145.546677
165.038345	152.496674
171.041824	1121.647827
174.052414	18993.828125
176.040359	54.676105
193.069427	9640.044922
194.064117	61.314709
199.036911	88.975655
216.062988	129.660019
219.04718	111.652298
235.079712	6266.234863
235.095779	47.197514
391.098907	1027.516479
408.117218	69.247803
408.129913	54.912273
409.127136	80.990135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215727
PEPMASS=317.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11H,5-8H2,1-4H3,(H,19,21)
INCHIAUX=NMYCTBARPUAEQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215727
SCANS=4244
91.05545	62.981548
117.057991	191.44957
119.061478	50.90062
120.081787	97.069374
130.065704	92.995995
132.079651	70.751694
143.073257	42.516094
144.080521	542.082825
144.086151	58.767128
147.099716	82.009369
156.066574	316.680634
156.081421	36.89558
158.096161	114.881081
159.090515	102.934555
171.09079	1091.64563
185.106293	291.447388
200.095642	97.972504
200.13089	1014.030945
200.147018	67.52874
212.055496	44.266369
214.07048	88.348366
214.141708	161.254013
214.148056	103.447792
215.084549	156.016983
227.082123	672.331482
228.125732	511.966339
241.098175	170.07222
256.120758	687.542725
257.162415	37.022038
285.147125	159.320526
285.159882	14343.84082
285.17865	128.395325
285.204407	25.439827
287.842377	23.04553
288.315643	16.179972
303.171234	610.78772
317.194489	93.328484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215728
PEPMASS=520.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDARUBICIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1
INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215728
SCANS=4245
86.063232	173.253693
152.066025	93.002846
305.705963	10.478385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215729
PEPMASS=333.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trepibutone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1
INCHI=InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
INCHIAUX=YPTFHLJNWSJXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215729
SCANS=4246
62.223804	11.0
137.54454	11.0
147.098831	67.0
204.775162	11.0
306.431366	11.0
432.939087	11.0
500.160706	11.0
589.492249	11.0
606.854614	11.0
641.587219	11.0
735.720764	11.0
1154.623779	11.0
1186.179321	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215730
PEPMASS=311.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trepibutone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1
INCHI=InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
INCHIAUX=YPTFHLJNWSJXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215730
SCANS=4247
29.665697	23.290628
43.028294	139.612808
55.02549	1694.935791
55.030842	43.563442
55.040096	40.599056
55.061226	31.171028
65.04409	82.926491
69.00238	161.501434
69.038849	52.166233
73.032928	335.757599
77.043083	56.681152
79.021805	122.144585
79.057991	154.452759
81.036697	484.793488
81.074219	121.371643
83.052826	149.21875
89.040886	78.769226
91.056381	272.770721
93.036797	110.944229
97.03051	251.800217
97.067696	32.627922
101.024307	233.644424
103.05542	58.793598
106.039597	52.118744
107.014069	187.28096
107.05069	657.199402
109.030045	1559.710693
109.064713	98.500481
110.041595	69.406082
111.046112	183.344986
117.034019	139.104828
117.07132	43.746593
119.05024	588.593384
119.061737	57.693188
121.065041	54.011002
123.044792	349.018097
125.023941	632.61908
127.040169	189.751175
131.049515	69.750275
132.804443	25.451225
133.030396	96.061607
135.044815	1634.972656
137.022537	23.235315
137.060715	231.979034
139.038727	127.84198
145.028641	64.227303
145.065903	78.908524
147.044037	516.751831
149.022934	188.622223
151.038651	209.297562
151.07518	94.773628
153.018326	1014.844666
153.054581	362.877197
155.070068	205.223007
159.045395	54.51495
162.031113	75.114479
163.039078	999.82196
163.074997	431.147552
164.046509	94.762878
165.055283	99.4067
165.090973	43.096188
167.070435	214.232758
173.025085	64.01458
173.058685	128.98111
175.040787	126.267067
175.076553	53.945065
176.082687	91.653091
177.054108	89.074997
179.034164	633.08783
179.058121	49.289497
179.069824	43.690296
181.049179	379.27597
181.08577	557.88031
183.056564	47.253593
191.068985	476.754517
191.107758	12.838281
193.085388	222.706818
195.101074	134.611923
201.091934	48.788807
205.087357	100.071487
207.064758	358.416168
207.069519	14.402582
207.107941	48.550995
209.080902	453.025391
209.085861	27.113077
209.117905	248.883865
219.10022	146.369812
220.107864	200.399063
235.097122	133.838623
236.103271	593.155396
236.110565	27.935234
237.075867	127.304932
237.111069	825.559265
237.149033	40.54705
249.112885	60.680904
265.108063	140.451569
265.143372	1513.175049
293.139343	14.383795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215731
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215731
SCANS=4248
42.04512	95.732018
55.025307	1244.568848
55.062588	184.278473
56.056854	438.428131
57.076061	14.37923
65.043839	163.914368
67.05928	216.816101
68.053879	51.165836
77.042099	61.245838
82.068169	252.566864
84.048363	321.746307
84.083939	16303.137695
84.09478	113.235703
84.978889	14.624175
85.080635	119.292374
93.036682	101.362885
110.09584	39.120857
138.091873	9654.384766
138.104614	46.757904
138.112213	28.424328
139.106079	40.846867
183.082001	45.539429
184.074966	40.332714
210.076294	61.966492
304.082428	31.273777
304.119507	6862.660645
304.137085	65.230309
358.133057	114.06427
387.190887	241.397583
441.204865	2708.905029
442.147003	15.614163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215732
PEPMASS=463.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibrutinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
INCHI=InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
INCHIAUX=XYFPWWZEPKGCCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215732
SCANS=4249
27.046637	11.0
30.704679	11.0
41.801426	11.0
52.974361	11.0
55.490273	11.0
92.351097	11.0
171.543839	12.0
227.421463	11.0
264.623108	11.0
308.822449	11.0
365.648834	11.0
371.002106	11.0
392.032593	11.0
395.410797	11.0
410.734741	11.0
451.646637	11.0
468.095642	11.0
529.884094	11.0
535.626343	11.0
545.9552	11.0
614.913452	11.0
634.351318	11.0
761.296265	11.0
764.402344	11.0
812.862732	11.0
855.299866	11.0
883.587463	11.0
973.505127	11.0
1037.915283	11.0
1039.43396	11.0
1215.968628	20.0
1277.038086	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215733
PEPMASS=431.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resocortol butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O5/c1-5-7-22(30)31-26(21(29)6-2)13-11-19-18-9-8-16-14-17(27)10-12-24(16,3)23(18)20(28)15-25(19,26)4/h14,18-20,23,28H,5-13,15H2,1-4H3
INCHIAUX=NYLJGSLNIOEAHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215733
SCANS=4250
39.034885	145.4702
41.049809	458.408508
43.028294	210.333252
43.065742	766.544983
55.06229	396.346619
57.040493	5694.874023
65.043236	80.600464
67.059517	277.715302
69.074783	378.697571
71.054482	390.344543
77.041687	244.244217
79.057693	769.487671
79.794609	33.865364
81.072929	1440.907227
83.052383	593.960205
91.056389	1247.768188
93.07196	1818.224731
94.080452	137.395172
95.053062	70.993324
95.087631	1122.01001
97.066856	2670.051025
97.078697	109.033142
97.087982	59.141312
99.045662	431.933502
105.071571	2545.487793
107.050079	267.772827
107.086967	952.353027
109.066345	1424.516235
117.070465	700.056396
119.086205	1097.008667
121.065361	7423.60498
121.074158	195.860992
121.103302	383.194031
123.081268	2667.620117
123.097481	65.357651
123.116653	105.843269
129.070312	887.725769
131.086304	898.019592
133.06604	116.902878
133.102295	947.200928
135.081604	412.519104
135.116318	179.170074
137.096115	426.380157
143.085587	1233.591431
145.102158	2109.168457
147.080353	563.451111
147.117767	2517.85791
149.096573	134.814499
149.134018	465.955597
151.112701	99.929344
155.085632	429.915985
157.101685	692.232178
158.069778	159.079407
159.080444	397.85202
159.11618	691.596619
161.096527	273.211975
161.132751	963.381348
163.111328	1248.037354
168.094345	137.980209
169.103134	316.526978
171.11586	312.615875
172.084946	140.421631
173.095062	346.712708
173.133041	1302.859253
175.112213	492.423492
181.10379	138.82785
183.116867	941.313232
185.132004	2106.242188
185.144516	108.055237
187.148392	204.048569
189.127243	103.790337
195.117508	354.532104
197.130737	486.103577
199.114578	252.72612
199.147873	428.803223
201.127472	363.434753
207.116974	105.037514
209.132111	343.107941
211.148254	455.138794
221.131744	96.832222
227.141998	286.373077
241.159821	178.922668
241.19841	98.324509
250.171829	210.14743
251.141785	56.421635
251.179184	832.088135
253.15947	676.684143
267.176361	992.998352
269.190491	2611.499756
283.2052	230.311157
285.185425	89.843269
286.193054	165.187576
287.201904	875.515869
307.207581	317.713013
325.218079	634.614929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215734
PEPMASS=438.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(CNc2nc(Nc3n[nH]c(C4CC4)c3)cc(N3CCN(C)CC3)n2)c1
INCHI=InChI=1S/C22H31N9O/c1-14(2)17-10-16(32-29-17)13-23-22-25-19(24-20-11-18(27-28-20)15-4-5-15)12-21(26-22)31-8-6-30(3)7-9-31/h10-12,14-15H,4-9,13H2,1-3H3,(H3,23,24,25,26,27,28)
INCHIAUX=ALKJNCZNEOTEMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215734
SCANS=4251
41.039173	103.0
44.048786	237.0
53.037071	95.0
54.034962	385.0
55.052971	137.0
56.04797	116.0
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70.063156	54.0
72.079674	112.0
77.038521	60.0
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80.046341	79.0
81.044304	201.0
81.055618	98.0
82.028542	115.0
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82.07122	113.0
84.080414	426.421692
85.073372	132.0
91.053528	104.0
95.059189	94.0
96.05407	212.0
96.08075	839.0
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99.057259	70.0
101.10717	259.0
104.047264	76.0
107.059822	175.0
111.091553	89.0
119.057899	97.0
124.051605	128.0
124.075279	1734.200195
124.083214	245.799805
128.10585	141.0
132.042953	91.0
145.065536	130.0
149.08313	205.0
150.102539	97.0
156.056305	100.0
164.093735	85.0
165.115372	109.0
174.077438	78.0
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185.948059	76.0
187.102081	101.0
188.093781	62.0
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198.090775	102.0
201.055023	118.0
202.107544	72.0
203.106842	132.0
214.112411	93.0
216.088791	90.0
216.125305	594.281555
217.11972	101.0
226.106842	129.0
231.119812	78.0
232.68161	92.0
233.357712	47.0
239.105255	53.0
239.129532	85.0
241.120361	77.0
244.131073	864.708984
253.111176	80.0
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255.12001	155.0
256.15506	145.0
257.139038	223.754547
258.146179	1047.313477
260.153412	224.0
266.117554	46.0
268.132599	116.0
270.145081	401.770691
270.151886	90.229324
280.101288	83.0
280.127563	53.0
282.143555	182.0
284.162689	440.0
285.141724	82.0
286.13446	110.0
294.148773	196.0
295.138824	53.0
296.1203	190.0
296.126221	105.0
298.144165	65.0
299.172852	54.0
300.154358	69.0
308.163422	89.0
310.171112	76.0
312.154785	65.0
315.20462	1284.0
316.216492	48.0
321.167999	82.0
325.141388	176.57312
325.153503	210.42688
326.183502	64.0
327.091858	69.0
327.202881	2323.756592
328.240417	80.0
329.22287	87.0
338.162598	122.0
338.172546	139.0
339.168457	1399.37085
340.207642	94.0
350.172546	88.0
351.202759	539.0
355.199097	1175.0
355.299225	84.0
365.186951	142.0
367.194641	103.0
367.227753	79.0
368.231018	278.0
369.198761	173.0
369.212097	229.0
369.2229	124.0
380.204102	98.0
381.212524	783.645325
384.747009	44.0
396.148773	58.0
396.225677	1761.187134
409.250244	108.0
412.264679	105.0
421.24646	171.0
436.263123	61.0
438.27301	4247.379395
439.424652	51.0
628.648376	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215735
PEPMASS=388.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215735
SCANS=4252
44.048515	344.490204
58.065266	75.6418
72.080383	1192.9823
74.095779	76.990364
83.027969	125.596817
86.094559	248.687088
89.038071	311.730957
98.096581	93.426666
99.042633	48.34362
100.111778	4644.734375
103.054001	84.481514
107.08387	41.397388
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122.039238	165.240509
123.000381	103.04879
123.023422	405.920074
125.014404	1109.393921
127.009888	130.26062
130.064728	1018.226379
130.074387	97.5289
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133.043579	108.710999
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260.062653	961.371155
267.03302	77.692802
271.043182	342.053375
271.05072	39.483093
272.027588	868.346802
273.068634	79.406662
274.02417	63.414425
280.094727	108.549606
282.119781	80.224854
285.053375	61.792923
286.061157	104.709785
287.051361	867.335083
287.076385	561.058655
287.69931	28.018539
288.058411	4017.290283
289.044861	80.224777
290.057434	978.456604
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295.058746	208.167679
315.057587	61.116058
315.06958	37751.953125
315.091461	277.360107
315.923309	12.151584
315.993103	24.64732
316.357666	30.399988
316.448792	16.118988
317.085266	3073.042725
317.101532	115.888016
317.831573	24.661337
318.105652	22.565172
318.455353	12.895452
388.158844	695.337524
390.147278	46.540215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215736
PEPMASS=347.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Traboxopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2OCOc2c1cc(Cl)cc2
INCHI=InChI=1S/C19H23ClN2O2/c1-14(11-21(2)3)12-22-16-6-4-5-7-18(16)23-13-24-19-9-8-15(20)10-17(19)22/h4-10,14H,11-13H2,1-3H3
INCHIAUX=SQODSURYUNVIBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215736
SCANS=4253
31.531109	54.174725
36.913437	39.988651
42.033775	501.159637
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91.054863	199.908905
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120.043579	363.434814
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138.010498	65.70871
141.010117	324.349762
146.060364	55.823681
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154.00412	267.200867
160.074677	56.539852
166.004745	103.543304
167.013168	94.70639
168.081161	57.656967
187.101288	56.450623
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217.027863	135.754822
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225.078415	1882.78479
226.078201	122.832588
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231.045792	38.898506
232.051086	88.371529
245.022354	438.450226
245.033005	48.160248
259.841919	20.59831
260.046997	3729.198975
266.115997	69.711876
267.124359	187.627441
272.078674	55.867764
272.084503	84.736046
274.10083	214.459518
302.094299	676.481934
304.090027	77.414841
347.151276	1490.110229
347.161133	55.412968
349.140808	27.496822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215737
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215737
SCANS=4254
20.699354	11.0
28.673285	11.0
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383.361908	11.0
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507.221619	56.0
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509.066193	12.0
597.819641	11.0
689.868164	11.0
794.866211	11.0
830.413391	11.0
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987.491638	11.0
1082.91272	11.0
1219.967773	11.0
1253.371094	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215738
PEPMASS=568.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215738
SCANS=4255
44.979092	147.889603
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196.079895	64.35482
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202.086517	653.484741
203.09491	40.477932
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239.211914	558.720093
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251.213455	120.746353
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312.105042	508.580139
330.115631	21013.376953
330.129822	39.559155
330.13623	175.886032
331.109589	91.23526
331.137421	78.366997
332.111237	634.24292
333.19809	65.578362
399.242798	333.046021
399.24707	352.344971
400.252563	131.761292
449.226471	49.384674
450.233978	42.57946
458.305603	76.028976
467.236664	16677.695312
467.261993	112.433678
467.764313	34.184322
468.217133	53.811638
496.22345	35.039986
550.31073	68.135216
551.994263	39.778236
568.320068	2886.484863
568.326599	59.155033
568.353333	62.259315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215739
PEPMASS=455.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3
INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215739
SCANS=4256
41.038338	78.233749
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167.086014	2790.199463
168.883286	16.684607
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210.128036	52.610844
244.171082	24.13097
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258.181244	46.35194
268.17038	1654.907593
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275.211395	1228.450562
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276.164612	23.189991
276.174438	963.205078
276.18338	65.201271
276.19281	17.351057
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287.21814	29.8794
350.251892	52.453415
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359.211823	34.496269
438.282288	66.948532
439.28299	74.106163
455.306061	2899.823242
457.307587	62.062271
457.324066	45.861153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215740
PEPMASS=360.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DUP-860 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1ccccc1Cl)C(O)(Cn1cncn1)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15Cl2N3O/c1-13(16-4-2-3-5-17(16)20)18(24,10-23-12-21-11-22-23)14-6-8-15(19)9-7-14/h2-9,11-12,24H,1,10H2
INCHIAUX=RNKZWLLOIOLSMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215740
SCANS=4257
43.028835	1200.867065
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153.026535	232.124084
167.006516	98.609825
178.076935	79.774994
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191.085709	563.907471
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199.027771	95.688393
199.034409	119.609825
202.078384	1329.70813
203.085419	2775.701904
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220.091171	86.460716
226.052368	599.976746
227.06189	266.969635
235.010239	165.222321
237.044937	216.90979
238.054184	5986.746094
241.038773	153.793747
256.066711	134.118729
261.02182	234.758011
360.068481	73.539284
667.804199	10.615179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215741
PEPMASS=316.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rac-Efavirenz [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)O1
INCHI=InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)
INCHIAUX=XPOQHMRABVBWPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215741
SCANS=4258
24.07369	11.0
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234.029968	96.0
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240.352737	11.0
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244.01413	1099.57666
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250.024048	456.892853
254.036545	111.0
270.03067	80.0
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286.594269	11.0
332.602753	11.0
378.384125	11.0
474.506439	11.0
552.522278	11.0
614.24408	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215742
PEPMASS=705.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTK-853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(F)c(OC(F)(F)F)cc1)C1CN(c2nc3nc(C4CC4)ncc3s2)CCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)
INCHIAUX=JQLOVYLALGSISI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215742
SCANS=4259
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177.034805	336.933228
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191.040192	82.803474
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231.056412	69.279892
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260.095886	14174.444336
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262.090851	602.235229
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704.217529	35.910404
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705.119995	52276.554688
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705.566223	19.614378
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706.331787	22.136326
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706.973755	13.815017
707.054321	29.501427
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707.685242	31.180544
707.829956	16.922543
708.031677	16.045527
708.880676	14.944732
711.634888	15.737809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215743
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215743
SCANS=4260
43.017208	511.261292
44.049316	98.643028
55.02874	109.793961
56.049278	4398.238281
127.03495	7181.713379
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193.069977	10440.138672
219.047882	355.631073
235.080444	5236.644531
235.097	28.955427
391.100128	580.663696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215744
PEPMASS=320.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3
INCHI=InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3
INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215744
SCANS=4261
20.832933	34.434803
81.032997	75.931007
83.059967	758.617493
114.04731	115.732315
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127.053711	66.217812
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195.094254	38.355495
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196.11203	30129.505859
196.127609	227.816422
196.147095	64.815079
196.517807	15.847878
197.079727	39.29575
197.085129	1318.738403
197.126541	34.498962
197.178055	27.022005
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197.665604	21.133902
208.11174	498.741791
210.127502	16270.291992
210.138916	83.552391
210.15213	59.597813
210.402039	12.399799
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238.122299	8329.688477
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320.175293	7753.382324
320.194885	91.481766
322.179291	12.743562
322.190552	15.061483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215745
PEPMASS=317.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1cc2c(cc1N(CC)CC)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C18H24N2O3/c1-5-8-12-9-13-15(10-16(12)20(6-2)7-3)19-11-14(17(13)21)18(22)23-4/h9-11H,5-8H2,1-4H3,(H,19,21)
INCHIAUX=NMYCTBARPUAEQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215745
SCANS=4262
72.079674	96.399704
91.05394	188.720093
105.069084	95.432602
117.057175	326.207275
117.069	165.817947
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120.079651	85.149567
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158.096222	680.297302
162.129501	226.260147
170.084671	335.424072
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171.091522	3175.758789
172.088394	129.883255
185.105988	667.677185
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199.087784	81.258316
200.094284	455.682587
200.130325	3844.547119
211.050659	78.915352
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214.110428	159.803772
214.146729	700.431885
215.080368	417.518951
227.082153	809.352905
228.125519	1372.531006
229.168777	194.827072
241.097534	460.980286
255.113235	147.666733
256.120575	1621.706787
257.128662	1820.141113
257.146423	62.279728
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285.141998	74.471085
285.159485	41912.570312
285.179871	135.361389
285.648499	41.867958
285.659119	37.53281
286.184967	10.620059
286.525146	13.436731
286.773132	13.99448
286.914856	22.551392
287.429779	30.915051
303.171143	1546.272339
317.186951	183.693878
318.188568	49.003693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215746
PEPMASS=520.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDARUBICIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1
INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215746
SCANS=4263
26.732576	11.0
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45.04327	11.0
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431.216003	11.0
559.55896	11.0
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703.731812	11.0
889.543152	11.0
1077.4823	11.0
1077.832886	11.0
1214.947998	20.0
1268.093262	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215747
PEPMASS=419.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aticaprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1
INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215747
SCANS=4264
44.012772	635.809448
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245.25296	27.162048
245.268707	27.957073
245.48436	32.025204
419.216858	115.590248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215748
PEPMASS=311.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trepibutone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OCC)cc(C(=O)CCC(=O)O)c(OCC)c1
INCHI=InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
INCHIAUX=YPTFHLJNWSJXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215748
SCANS=4265
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293.139191	146.617432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215749
PEPMASS=441.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215749
SCANS=4266
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287.091675	181.617966
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316.121552	123.438126
358.130066	228.738205
387.194122	375.413177
441.203186	4501.358398
441.24823	34.092361
443.103271	10.476957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215750
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resocortol butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215750
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308.2099	264.928345
325.218201	778.994446
343.228882	206.749741
431.266907	70.170303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215751
PEPMASS=450.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=100277-62-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215751
SCANS=4268
55.053658	159.565842
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239.174942	150.108536
404.200775	5216.370117
423.214508	126.545883
450.207306	5086.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215752
PEPMASS=428.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rpr208707 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PLXOQMHGHDZMSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215752
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215753
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl- [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XHSFKJPSEUMXJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215753
SCANS=4270
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215754
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YWJLFMLMZBIPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215754
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292.105896	11762.015625
292.124634	33.775406
307.115112	253.246124
309.132324	7168.851562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215755
PEPMASS=276.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR252384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1
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INCHIAUX=UMPMAFOKUASNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215755
SCANS=4272
78.034798	73.137199
91.05397	181.920593
103.054802	21.632111
104.050034	39.574047
105.044228	205.027435
105.050072	59.148869
105.070038	1089.831665
115.054306	208.848648
116.063408	55.120914
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128.046204	48.971645
128.063568	78.153084
129.070648	285.588928
130.06572	574.064514
130.077667	751.681702
130.086533	47.134834
142.063751	74.05471
143.084869	78.360359
144.058075	42.095306
144.080704	2931.80249
144.08844	146.408234
145.101151	1372.750122
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153.069931	125.881294
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157.087448	361.693329
172.112503	471.744354
248.117569	57.785049
248.125504	58.122704
276.14978	4709.822266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215756
PEPMASS=411.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemborexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1
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INCHIAUX=MUGXRYIUWFITCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215756
SCANS=4273
56.050133	133.0
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133.04364	16.0
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139.03006	1133.0
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145.064316	39.0
146.052689	515.0
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147.059784	735.0
149.07579	276.0
152.037415	99.0
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175.055099	1118.0
178.052994	250.0
259.105774	157.0
269.089417	564.0
287.09964	1192.0
288.117249	83.0
288.90155	50.0
352.996613	29.0
480.291168	11.0
680.516418	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215757
PEPMASS=409.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Democonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2
INCHIAUX=ABVFVJRTKMVJMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215757
SCANS=4274
69.044739	416.25943
80.0373	93.065651
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82.052467	2681.541748
82.05986	30.605558
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108.031769	107.463303
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109.051834	19.98435
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110.040482	26.460934
110.999908	211.113007
119.048492	45.595047
120.057381	364.907654
122.999527	155.687332
124.995346	58.261456
125.019936	38.844864
126.995293	39.301132
127.03138	266.494324
129.027206	52.597195
137.014832	55.447262
139.006546	44.668888
141.008102	47.595646
155.025467	224.87178
156.067017	290.36084
158.975647	1420.591064
160.972977	414.96875
166.005554	75.18618
172.955673	585.852966
174.010452	36.173111
174.951965	172.629013
184.060577	80.374573
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186.970474	109.692917
188.969635	47.759354
191.036072	340.537109
192.022202	100.482727
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202.028656	150.362885
204.027237	73.091408
213.996368	28.545839
219.031357	1555.988647
220.036835	60.173954
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226.004318	251.910034
228.001602	84.355476
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236.998703	678.138428
238.994431	59.86615
247.060684	63.645779
252.993652	4344.289551
254.001129	5994.30957
254.019043	24.620689
254.990295	1608.005493
255.008804	6826.260254
255.025253	22.638952
255.040359	26.779461
255.446777	19.76766
256.037476	31.500845
257.005981	1799.196167
284.964294	90.735588
286.963623	65.869926
409.02774	6163.811035
409.05069	41.102669
411.025665	3345.287109
411.185699	14.283915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215758
PEPMASS=334.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 53385 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2
INCHI=InChI=1S/C16H9ClFNO4/c17-12-14-7(6-11(22-14)16(20)21)5-9-13(19-23-15(9)12)8-3-1-2-4-10(8)18/h1-5,11H,6H2,(H,20,21)
INCHIAUX=CGWOIHAQZNLJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215758
SCANS=4275
51.023487	43.45916
55.017834	37.963749
56.965813	28.248571
65.038368	93.41024
75.022835	238.675446
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101.950081	75.667
105.033813	105.692467
107.012917	42.958134
110.999062	253.259796
112.996376	33.032703
113.015099	28.835262
114.994316	38.423977
122.041557	82.416939
123.026245	127.720474
138.994522	105.739197
140.992203	41.872086
155.996231	95.21344
166.985489	67.763191
166.990341	240.825211
168.9888	33.99411
179.963684	87.677467
194.985672	59.289749
233.045135	36.098644
240.027283	39.870922
277.025574	26.363758
277.030212	23.548847
288.02182	307.113159
289.019897	22.777496
290.039062	200.134338
306.023254	20.391592
306.033051	268.699219
307.042328	21.775219
308.027344	52.768608
316.016022	124.935295
334.015411	55.036762
334.028168	629.777832
336.02002	23.490604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215759
PEPMASS=555.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br
INCHI=InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=FIKYECRHLXONOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215759
SCANS=4276
189.069595	110.685455
191.073853	67.573097
216.070908	44.898132
218.071838	1361.10437
218.084427	1900.199097
219.0681	98.190529
229.070999	70.805679
245.069611	342.354889
246.078842	2926.385742
295.984741	233.317154
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297.981415	442.169525
324.996368	372.99118
326.994446	347.509399
353.004425	626.11792
355.002594	938.088318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215760
PEPMASS=495.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Endovion [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1
INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215760
SCANS=4277
42.363682	25.0
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267.045929	15.0
267.944977	95.0
267.965302	2462.0
310.536377	131.0
392.20694	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215761
PEPMASS=320.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
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INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215761
SCANS=4278
39.023968	306.022949
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191.036728	1346.302002
205.051239	251.050644
247.099518	9536.214844
320.190826	246.440445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215762
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215762
SCANS=4279
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254.117767	436.828125
255.103424	105.251923
265.123108	105.847633
267.125397	4625.703613
268.103485	114.502182
269.104919	369.643646
269.11676	172.941757
270.113037	6134.416016
271.134613	78.171684
278.115417	130.754364
282.112396	1145.643555
282.124847	87.036568
282.149139	3269.494629
283.119171	63.806591
286.106537	52.735817
296.130463	183.723099
296.16507	323.344635
306.14859	292.785553
324.145599	57.569164
324.159912	27630.320312
326.153656	81.243706
342.170105	4587.519043
342.186005	256.193634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215764
PEPMASS=407.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorlatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2
INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
INCHIAUX=IIXWYSCJSQVBQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215764
SCANS=4281
81.048073	86.0
88.978745	11.0
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101.037605	114.0
119.050201	92.0
121.044998	1734.009155
121.693474	43.0
121.799179	55.0
129.043594	302.0
131.060165	108.0
135.115036	98.0
142.042221	87.0
145.071869	99.0
148.060852	28.0
149.039932	3973.813721
149.872345	22.0
150.222488	30.0
150.492096	13.0
150.744614	12.0
151.462799	22.0
156.057907	572.0
157.041382	88.0
158.056625	51.0
159.065521	298.0
161.034317	11.0
166.061554	105.0
171.066132	229.0
172.050781	115.0
173.082886	564.0
174.805786	14.0
180.08197	1517.009033
182.29335	44.0
183.067749	670.0
185.071152	127.0
185.081833	140.0
187.063553	75.0
199.058029	119.0
199.066895	92.0
200.069763	235.0
200.093369	717.018982
210.078659	183.0
211.061829	690.0
211.130707	11.0
213.065781	136.0
226.071609	102.0
228.08786	1935.0
228.106918	135.0
229.725174	44.0
230.893097	12.0
386.251495	11.0
407.160339	412.0
409.888611	11.0
1032.922485	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215765
PEPMASS=384.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215765
SCANS=4282
66.045746	45.462788
69.033318	39.905136
78.034004	234.698502
79.0541	74.591293
82.065903	260.566528
92.049469	1775.185669
93.057716	2504.743896
93.228256	12.525495
94.064972	830.626648
95.036697	158.774933
96.04348	62.262833
106.065086	999.779724
107.073174	5969.211426
107.084129	42.177578
108.044052	348.457031
110.006546	314.755615
110.060783	2198.999756
110.071373	84.285706
120.044479	61.623436
121.051895	325.703796
122.060204	1513.312134
122.070244	136.476181
123.059883	56.183239
124.075943	251.453506
125.048218	271.599213
135.05423	56.152405
136.039215	5034.97998
136.050461	78.164772
137.998459	48.313118
138.043259	86.964409
138.055115	51601.867188
138.065613	67.465141
138.070312	381.701538
138.99826	20.067726
139.009094	839.746033
139.017227	70.410103
139.05101	228.379898
139.243362	31.107346
152.070602	4197.344238
154.032425	209.086426
154.048767	243.620316
156.011536	147.658615
165.011368	275.249847
167.003784	704.166992
168.06424	639.837097
170.083679	155.338074
182.026184	632.551758
185.051636	335.560974
200.037445	7060.662598
202.031006	286.326721
215.008759	270.182037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215766
PEPMASS=406.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215766
SCANS=4283
191.369217	11.0
210.638062	11.0
245.360489	11.0
277.10495	95.0
433.978912	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215767
PEPMASS=432.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-34778 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CC2CCCC(C1)N2Cc1ccc(F)cc1
INCHI=InChI=1S/C23H27ClFN3O2/c1-30-22-12-21(26)20(24)11-19(22)23(29)27-16-9-17-3-2-4-18(10-16)28(17)13-14-5-7-15(25)8-6-14/h5-8,11-12,16-18H,2-4,9-10,13,26H2,1H3,(H,27,29)
INCHIAUX=PSOJUYFGYMSZHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215767
SCANS=4284
55.054466	217.404739
56.050377	111.904678
82.066315	234.017258
83.028557	166.301193
84.081345	632.244324
90.034119	96.855164
92.04982	86.172417
93.056999	347.278961
108.994698	115.697388
109.04467	31303.171875
109.056206	172.712662
109.346321	35.169178
109.35289	13.89138
113.002953	147.220093
120.043037	73.778687
122.097534	93.999588
126.010918	616.308716
135.06218	145.138672
140.997162	822.553955
142.992828	47.064304
149.077377	73.185768
156.019592	48.830997
168.99202	356.11496
184.004379	33.128952
184.015854	15843.410156
184.025116	87.777359
186.013275	2080.262939
186.540131	15.542689
191.110168	80.429375
232.149841	16493.125
232.164703	75.722336
233.23703	18.555895
233.601669	18.279261
249.175079	184.190323
432.184448	1464.144165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215768
PEPMASS=326.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7116099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1
INCHI=InChI=1S/C20H23NO3/c1-22-18-5-3-2-4-17(18)16-8-9-21(14-16)13-15-6-7-19-20(12-15)24-11-10-23-19/h2-7,12,16H,8-11,13-14H2,1H3
INCHIAUX=XVHTYXUNNDYUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215768
SCANS=4285
43.578526	11.0
44.797932	11.0
50.015385	226.0
51.022823	993.0
51.660812	25.0
51.85516	12.0
55.017651	319.0
59.330338	123.0
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69.352089	60.0
76.783272	98.0
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78.72628	32.0
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91.054543	2323.0
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95.047729	515.0
103.054291	711.0
103.063683	149.0
105.03373	3217.0
105.047081	99.0
105.071228	109.0
105.079277	11.0
113.296707	11.0
120.056526	54.0
121.064842	3238.08252
123.04467	5820.128906
123.05735	11.0
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131.049194	1019.0
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134.038239	106.0
141.9711	88.0
144.055923	110.0
145.058624	89.0
145.088898	62.0
148.646225	102.0
148.751556	103.0
148.899094	42.0
148.958511	28.0
149.044785	105.0
149.05986	28294.0
149.073044	240.0
149.081223	27.0
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149.154099	21.0
149.305664	11.0
149.551407	13.0
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149.67244	25.0
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149.801208	30.0
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176.106018	111.0
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336.953461	11.0
351.770111	11.0
420.049713	11.0
643.280945	11.0
1026.451416	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215769
PEPMASS=343.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215769
SCANS=4286
74.015564	35.335518
77.03743	20.349913
105.07016	65.160706
110.999596	2182.459717
112.99646	211.316757
115.055328	236.874649
117.056335	275.590485
129.008759	426.695801
129.015182	73.642395
130.064957	1768.052734
132.080536	517.632446
138.994568	6950.522461
139.006088	1068.657593
140.991928	558.851929
142.066055	396.57962
144.080429	141.188477
146.059174	208.220901
159.091324	892.210571
170.059525	138.228958
188.071014	493.859772
297.080872	142.973801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215770
PEPMASS=420.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cligosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1
INCHI=InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
INCHIAUX=HNIFCPBQMKPRCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215770
SCANS=4287
39.021595	173.61763
45.034714	337.356812
50.014709	61.847042
52.017689	136.095825
53.038364	694.83905
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56.050133	129.373001
65.038399	74.675507
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236.113388	517.62323
242.101974	313.369812
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245.102875	548.075867
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247.1185	383.187073
248.09787	81.019318
248.114319	9960.839844
248.12822	78.411438
260.113556	2945.200195
260.13324	37.102207
274.129669	1996.355957
355.290192	15.770526
388.098267	880.545776
390.094055	128.330902
420.12384	10319.578125
420.150024	112.235977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215771
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215771
SCANS=4288
57.069683	149.33783
69.045128	407.304352
218.031464	78.234467
233.043274	159.411758
259.04541	149.944824
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522.15564	14.692017
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523.055908	13.154286
523.394592	14.125977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215772
PEPMASS=616.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215772
SCANS=4289
56.014744	121.747192
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575.080078	50.698429
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616.085938	4662.159668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215773
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=IDAWWPOAHPVPMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215773
SCANS=4290
45.03371	566.352356
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391.132721	19021.029297
391.155334	67.070381
392.161072	110.715691
393.164551	88.765892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215774
PEPMASS=502.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133040-77-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KUECXUACQOYKNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215774
SCANS=4291
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRPV antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AQYDUQPBWUAJJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215775
SCANS=4292
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515.124817	1337.392944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215776
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215776
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215777
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=PLXOQMHGHDZMSX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016215777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215777
SCANS=4294
42.034733	223.068771
56.049374	215.167572
77.040939	202.577667
78.034599	234.768585
91.042938	116.227127
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104.049141	822.208069
105.044884	142.818298
119.060219	923.961426
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131.060333	56788.648438
131.07428	489.518585
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131.185471	26.38183
131.66188	40.954575
132.203278	53.391041
132.881516	36.009212
133.059814	183.995712
134.004303	235.035583
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136.021973	1070.841919
141.978775	128.623093
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148.087082	194.885803
150.000641	107.763657
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153.978836	83.168205
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159.0793	536.732361
160.088364	1417.963745
174.066299	474.610229
177.04805	395.480621
181.973022	762.576721
184.087021	279.117859
185.086533	80.572746
185.095078	118.554321
189.050201	83.931862
197.968689	290.86499
199.982773	447.660492
199.996475	82.213631
212.081375	755.163269
213.114349	595.214233
214.097504	586.219299
215.105621	631.133911
227.997452	85.404541
229.108627	3883.185547
234.06897	233.786377
241.010666	604.259338
253.010727	860.605957
282.037201	597.605469
298.031799	3901.489258
300.028595	311.846558
364.121246	799.559509
364.146973	98.518105
428.084442	29164.136719
428.11145	165.936157
429.280975	62.400253
431.647339	34.663597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215778
PEPMASS=276.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR252384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1
INCHI=InChI=1S/C18H17N3/c1-12-7-8-13-4-2-6-16-17(15(13)10-12)21-18(20-16)14-5-3-9-19-11-14/h3,5,7-11H,2,4,6H2,1H3,(H,20,21)
INCHIAUX=UMPMAFOKUASNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215778
SCANS=4295
91.053642	202.450272
103.054649	173.85437
105.046143	221.42276
105.070023	772.640137
115.053062	266.063049
117.070671	422.01825
118.064583	69.102203
127.055611	105.132599
128.061829	134.901535
130.064651	484.187378
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143.073029	55.351364
143.086319	76.062767
144.080124	1670.274902
145.100708	937.108093
153.06813	107.665352
155.086945	356.29248
157.086884	367.082336
172.113541	342.244232
276.149475	3500.834229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215779
PEPMASS=420.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cligosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1
INCHI=InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
INCHIAUX=HNIFCPBQMKPRCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215779
SCANS=4296
39.024067	162.532639
42.034733	79.882179
45.034336	362.930725
53.039234	430.85968
55.028664	67.581787
56.052082	91.511703
66.01059	198.030899
67.054688	151.547729
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77.040108	84.131454
78.03347	153.462692
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81.034035	517.296509
92.049309	311.42984
93.021439	554.128235
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95.049065	202.088684
95.060623	197.438644
96.044777	95.949211
101.039314	88.806992
103.055374	144.857422
104.049316	264.793884
105.045074	152.844803
107.025391	102.300377
107.037247	143.278305
107.049271	120.16713
108.044342	813.929321
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109.039658	41.745644
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110.060143	1152.711426
110.071213	74.055405
117.044563	100.241631
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118.066849	99.063293
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119.059723	860.567688
120.054726	173.67186
120.081284	288.815369
121.039268	89.09687
121.045151	397.545013
122.059883	4847.720215
123.055008	42.872513
129.044601	26.05802
131.042999	38.763557
131.060043	187.20195
132.044159	80.260147
133.027954	39.635483
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133.05098	759.096802
133.062668	102.735893
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145.064972	90.52372
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146.032608	45.278534
146.05629	111.148544
147.042801	45.947269
147.055084	994.854797
147.06781	309.439117
148.05101	527.552917
148.06308	2199.276367
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157.022278	43.135677
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162.066025	495.424316
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173.071884	158.850082
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176.081055	215.152435
182.069427	67.757385
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186.066818	83.009468
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188.092346	64.630417
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191.095123	61.959866
199.073898	100.179047
200.083694	163.384903
201.06311	219.798416
201.077042	630.47937
203.092438	388.177216
204.087219	530.306274
212.029327	54.658367
214.09729	349.601746
214.112091	39.180843
215.092361	792.799377
216.087936	1671.363647
216.100357	289.629272
216.124023	45.632698
228.086243	26.217419
230.102768	413.195251
233.103455	575.777832
234.098831	88.716904
236.114517	380.459808
242.102036	337.575409
243.131577	31.365772
244.119995	172.279861
245.104294	861.974487
246.096298	59.655018
247.119751	448.298798
248.113968	10324.380859
248.130569	116.315155
248.140167	32.563038
249.105682	82.54377
260.113342	2515.563232
262.131897	99.998207
274.120056	96.802979
274.130005	2242.028076
388.096771	768.450928
420.040558	31.620872
420.122833	9494.876953
420.144562	32.855877
420.153137	43.421494
421.139771	33.288723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215780
PEPMASS=411.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemborexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1
INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)
INCHIAUX=MUGXRYIUWFITCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215780
SCANS=4297
38.964989	33.883469
42.034355	17.118267
53.039078	61.045895
55.019203	37.796753
56.049973	451.438538
76.019005	100.87516
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84.044525	434.028931
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103.054085	12.603544
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112.043526	27.240685
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113.051025	7663.024414
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114.035263	394.163727
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149.049911	191.121582
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167.063492	64.698997
172.055511	47.297062
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175.055145	7300.16748
175.064911	80.344254
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175.090195	18.215239
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219.072891	135.701736
233.088776	30.857416
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249.082321	161.374557
259.103668	670.10675
268.083099	32.602993
269.088745	2584.858643
269.107727	18.258022
287.09903	6383.637695
287.112915	113.408371
411.197174	26.03694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215781
PEPMASS=409.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Democonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2
INCHIAUX=ABVFVJRTKMVJMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215781
SCANS=4298
54.034248	66.239944
68.014229	45.204666
69.044807	68.715736
81.045227	1223.817261
82.052795	1396.84375
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102.047318	70.13942
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120.056633	101.222687
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127.031883	161.929947
155.026154	205.860397
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184.062714	112.953903
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219.032303	716.405701
221.029755	56.250717
225.983337	34.642151
236.991974	65.913261
236.997849	273.409973
237.110733	26.341024
252.992004	2324.62915
254.986008	153.690338
254.992264	240.116196
255.008469	2958.336914
255.997833	716.038147
256.840576	11.130546
408.202423	19.999313
409.026825	2569.698242
411.024933	1214.930664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215782
PEPMASS=334.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 53385 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2
INCHI=InChI=1S/C16H9ClFNO4/c17-12-14-7(6-11(22-14)16(20)21)5-9-13(19-23-15(9)12)8-3-1-2-4-10(8)18/h1-5,11H,6H2,(H,20,21)
INCHIAUX=CGWOIHAQZNLJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215782
SCANS=4299
43.01878	78.547821
65.03862	85.540817
75.023636	106.872284
77.040962	175.430634
79.020752	71.4002
86.963974	66.843987
103.017761	85.837868
107.013069	63.413166
111.001076	389.38678
122.040443	71.349846
123.000076	59.855263
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138.994644	58.246399
166.98938	337.197449
278.040131	82.012619
288.027832	124.656746
290.040405	97.981552
306.032349	382.378448
316.018677	155.027451
334.029724	601.110107
335.180878	68.797592
898.555542	10.628189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215783
PEPMASS=555.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br
INCHI=InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=FIKYECRHLXONOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215783
SCANS=4300
189.068344	63.776207
190.067566	192.625565
217.075089	204.498672
218.071732	1929.721313
218.083862	2525.240967
245.071701	609.453857
246.07901	5399.189453
295.982208	80.295151
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324.994843	480.539215
326.994415	574.634827
353.001404	1035.512451
355.002563	1060.345459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215784
PEPMASS=616.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215784
SCANS=4301
93.057137	86.652008
181.082703	77.87957
254.092545	233.935883
256.09903	124.432114
261.953979	79.135773
269.103699	37.839428
338.134338	78.395805
459.99588	334.106873
489.020935	125.816414
491.036072	1110.996826
500.02594	55.751472
533.047852	366.741882
544.033569	60.827923
616.084656	5335.433105
618.116516	58.497574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215785
PEPMASS=502.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133040-77-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1
INCHI=InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
INCHIAUX=KUECXUACQOYKNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215785
SCANS=4302
65.038589	251.974396
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102.046135	353.891785
107.048264	408.782471
107.08564	113.189034
111.043892	89.310783
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120.04493	1553.10498
128.049088	239.351013
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134.07402	30.121754
144.044174	735.619568
161.070724	1675.336426
176.106644	136.297623
207.975693	64252.496094
207.992279	517.604797
208.05011	60.323952
208.09848	20.081169
208.398697	91.013062
208.963333	54.081535
209.078125	87.837296
209.266907	51.297256
209.27449	19.270201
209.489655	32.513348
209.582108	28.905666
209.973557	28910.458984
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221.994461	203.377335
236.072418	78.608047
250.023514	125.445343
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295.144531	76519.101562
295.164673	1210.07312
295.272552	52.851189
295.425537	20.79744
295.651306	59.236118
297.161652	169.904938
297.246887	18.108227
297.542114	29.027056
297.852844	24.013529
351.008484	122.892136
460.063538	302.880585
502.113037	6793.901855
504.110352	4331.82959
504.157593	101.68885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215786
PEPMASS=320.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215786
SCANS=4303
38.979919	113.0
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84.083076	78.0
86.096626	5000.211426
86.854836	11.0
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93.058197	109.0
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99.104599	86.0
112.11396	95.0
114.126823	95.0
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122.083015	111.0
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142.159302	3824.0
143.059875	57.0
146.024384	27.0
155.061218	195.0
156.072021	80.0
157.032974	11.0
163.012955	12.0
164.027328	738.293579
164.032425	182.706421
164.149918	21.0
164.419678	15.0
165.097046	11.0
177.034256	86.0
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178.980942	158.0
179.037338	2339.748291
179.058701	96.0
180.024658	94.0
181.331436	13.0
190.045746	58.0
191.03566	1918.0
193.030151	114.0
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203.940033	11.0
204.847183	12.0
205.047302	24.0
206.060593	169.0
246.308228	88.0
246.470947	46.0
247.099594	9823.369141
247.117386	105.0
248.118332	116.0
248.422714	31.0
248.598511	30.0
249.235336	25.0
249.714111	31.0
253.248352	46.0
320.188202	301.925293
322.190216	103.0
327.932831	11.0
568.21051	11.0
658.241333	11.0
1006.428894	11.0
1181.621338	11.0
1202.84082	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215787
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215787
SCANS=4304
39.02346	107.568954
53.039185	788.911804
55.054939	10372.657227
55.062939	127.018532
67.054977	84.602257
80.049416	272.247406
81.069763	166.177368
82.06591	310.073578
84.082184	230.383835
98.096863	209.178848
105.072075	64.795723
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118.064781	323.361359
128.062653	76.613144
129.070847	458.592133
133.085251	93.475594
134.097656	82.8069
144.05426	58.535908
147.066025	170.021927
153.069138	381.857483
156.081833	62.118092
157.066086	76.581184
161.06041	806.581604
165.071213	243.411804
169.062988	180.136154
171.079727	88.238396
173.059418	671.060608
175.075577	282.958832
179.084717	126.265289
185.060318	443.377991
185.082901	41.184582
185.101517	91.193207
187.073853	173.592316
197.081528	43.411362
197.094757	87.753723
198.095505	96.165771
199.075653	348.160339
200.06871	79.11541
200.106476	107.675621
201.095734	26.647253
201.114044	203.754608
209.061935	100.696228
210.091843	144.244278
211.074326	287.911469
212.071609	1024.372437
212.08046	94.126518
213.095581	168.41333
215.105881	135.191788
225.093842	167.123169
226.085709	148.220886
227.070465	735.602051
228.101593	1210.463501
229.598358	28.581093
240.105499	84.126472
241.087662	89.190582
245.096664	83.420013
252.1017	197.69458
252.136612	85.245071
253.118362	119.657349
253.159439	42.852085
254.118866	391.608765
255.100418	154.059036
264.098938	204.266174
264.139404	220.338608
264.148102	94.711754
266.115021	159.812531
267.125641	5112.544922
269.116058	182.397171
270.112183	5339.509766
278.154694	27.546417
282.111511	899.682251
282.149597	3151.341553
283.146027	128.32016
295.135071	73.263336
296.129303	171.589691
296.160858	261.587555
306.148438	167.514587
324.158813	25137.111328
324.179779	190.64534
325.785339	19.881348
326.141418	55.668579
326.159882	84.846054
342.170349	4232.019531
343.163452	234.892899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215788
PEPMASS=407.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorlatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2
INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
INCHIAUX=IIXWYSCJSQVBQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215788
SCANS=4305
58.029503	330.313538
67.029694	37.937927
75.023964	77.887718
77.039185	66.761658
81.05751	47.030674
91.053642	208.229507
101.038666	1563.070435
101.047394	145.315048
102.033974	55.159908
103.047684	100.096603
104.049118	354.090942
114.037018	80.579994
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119.051468	110.454788
119.061371	239.719681
121.04496	10379.899414
121.053452	237.541718
121.057625	94.18409
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128.034988	73.832901
128.048706	184.690689
129.044403	1968.158081
130.043564	108.093887
131.059219	128.615295
132.056564	318.105957
133.044861	26.675266
141.045135	111.351372
142.041016	205.263657
144.05687	295.605865
145.050095	130.247223
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147.056076	84.043221
149.040085	14377.503906
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149.061005	28.360212
149.069321	73.267525
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154.040985	80.101624
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162.071411	329.370178
165.055649	73.675827
166.039871	71.007812
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172.049561	147.213242
173.081741	2790.272705
174.067108	246.404572
178.065079	97.801102
180.08194	7080.700684
180.097458	35.904388
180.984756	14.582937
182.058578	37.311604
183.066666	2889.057861
184.050766	571.876404
185.082855	73.244453
186.064987	157.204117
187.062149	569.050476
188.070526	69.163208
197.045242	68.386353
199.061722	607.276428
200.06987	1031.908203
200.093307	4721.849609
201.087067	70.878281
210.076965	1063.177856
211.0616	1619.62207
212.057678	193.278015
226.07222	65.631447
228.087814	12918.666016
228.100922	76.627449
228.106277	86.693024
229.050461	19.841152
229.135345	13.95071
229.161148	12.159554
229.178925	21.072657
229.927002	16.091986
359.116119	48.516235
376.111328	32.067924
376.120728	113.457771
407.165039	932.184814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215789
PEPMASS=384.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215789
SCANS=4306
67.042152	120.806175
79.054604	130.375748
80.048805	197.369797
81.056793	112.599884
92.050217	1402.662476
93.057388	1735.886719
93.070648	19.624256
106.066277	698.901489
107.038712	147.733627
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121.052025	313.883545
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136.039307	5247.156738
138.054993	39797.992188
138.063995	156.932846
138.070679	117.340034
138.160477	17.497025
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151.032288	85.429871
152.070236	2458.387939
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154.050095	318.363281
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167.003433	650.326355
168.06456	573.594177
170.083206	104.060638
182.026886	211.411453
185.014633	124.23661
185.052551	764.448303
200.037918	6491.211914
200.05249	87.733635
215.008606	287.929474
366.074829	105.539246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215790
PEPMASS=335.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C
INCHI=InChI=1S/C20H22N4O/c1-12-9-16-17(10-13(12)2)22-20-19(21-16)15-11-14(25)5-6-18(15)24(20)8-7-23(3)4/h5-6,9-11,25H,7-8H2,1-4H3
INCHIAUX=XHSFKJPSEUMXJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215790
SCANS=4307
42.034599	549.574097
44.050404	630.530212
56.050388	294.722687
56.054455	44.631531
57.05756	661.128052
65.040176	78.406891
70.065323	1683.844238
70.074646	71.986809
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72.081306	14035.24707
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72.817001	11.855499
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100.167198	34.482681
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116.049545	84.508041
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128.049194	74.721573
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160.06105	71.306931
201.101089	90.910896
249.103394	77.115875
262.095551	171.046616
262.134308	120.498367
264.114746	179.979156
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290.128296	15799.711914
290.168518	61.873627
290.237518	10.324232
292.192535	15.54582
335.185974	1513.668457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215791
PEPMASS=309.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1
INCHI=InChI=1S/C15H15F3N4/c16-15(17,18)14-12(11-4-2-1-3-5-11)10-13(20-21-14)22-8-6-19-7-9-22/h1-5,10,19H,6-9H2
INCHIAUX=YWJLFMLMZBIPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215791
SCANS=4308
70.065842	1326.072266
77.044472	169.950363
91.054039	90.699081
266.08963	30923.230469
266.108765	268.935547
309.132599	6382.665527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215792
PEPMASS=326.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7116099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1
INCHI=InChI=1S/C20H23NO3/c1-22-18-5-3-2-4-17(18)16-8-9-21(14-16)13-15-6-7-19-20(12-15)24-11-10-23-19/h2-7,12,16H,8-11,13-14H2,1H3
INCHIAUX=XVHTYXUNNDYUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215792
SCANS=4309
50.016361	30.609833
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55.018402	99.973358
67.054283	98.655098
77.038918	6045.067871
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93.069954	1961.216797
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103.054375	968.208435
105.033585	2631.909912
105.045273	103.464424
106.043007	16.010469
120.057968	218.050095
121.064842	3930.713867
121.070908	22.331881
121.077438	78.19062
121.163284	24.010956
123.044212	5817.001465
123.055412	140.715729
125.848534	17.658321
131.048676	1228.52002
144.058655	32.99398
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148.89566	18.733885
149.035156	45.734692
149.059662	34281.027344
149.069458	121.283447
149.079636	57.014114
149.089096	28.523697
149.162323	10.415874
149.803329	24.33588
149.975021	11.071202
150.004486	22.845299
150.075043	27.5016
150.082672	13.740619
159.079407	54.061527
176.106415	299.820404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215793
PEPMASS=343.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215793
SCANS=4310
43.018139	37.03437
55.054253	24.815908
69.069603	19.641823
75.024055	50.315594
85.028374	20.489166
91.055534	30.041206
93.035469	41.044304
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110.99984	1338.938599
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111.045113	28.741444
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115.053665	162.909103
117.056984	51.82888
117.06884	30.155048
118.066071	129.86026
121.102776	24.639446
123.080803	35.570698
128.049179	16.995642
129.010529	130.404877
130.065781	960.61853
132.080887	400.567688
138.994827	4140.553223
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142.066269	205.347366
144.079468	68.454468
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158.086105	32.002247
159.09166	554.481018
170.059845	237.443436
188.070755	91.748436
281.070709	13.813486
297.080597	92.108391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215794
PEPMASS=365.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215794
SCANS=4311
34.700573	11.0
69.073517	108.0
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77.684273	11.0
81.070358	130.0
98.066025	91.0
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138.05307	114.0
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250.528839	11.0
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326.4328	11.0
366.198639	24.0
471.036163	11.0
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633.827515	11.0
652.194885	11.0
674.817017	11.0
939.172302	11.0
1068.481812	11.0
1156.212769	11.0
1282.999634	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215795
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
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INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215795
SCANS=4312
57.072388	75.133415
69.045372	383.642395
111.043892	87.818375
218.032166	207.176331
233.042282	192.659256
234.076691	55.552467
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275.088715	324.548615
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306.096954	102.737442
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307.10144	53272.59375
307.122803	449.356689
307.230713	17.456869
307.393524	55.844582
307.609192	41.401276
307.620209	36.708523
307.808868	16.348074
307.965759	18.986437
308.135529	23.382477
308.14801	37.582245
308.381165	31.963779
308.513885	85.886734
308.612671	16.374207
308.756165	20.941879
308.792053	32.927494
308.844482	11.863508
308.972687	13.462987
308.995178	19.942076
309.011383	19.5979
309.109283	119.102325
309.405182	34.022846
310.163635	21.614632
316.116333	124.341187
322.108978	584.185364
323.119507	2419.265137
324.108795	56.244965
327.110321	351.11319
328.100098	318.884247
342.119293	722.803833
343.125885	4769.795898
343.141449	241.295731
343.185974	33.353825
345.11972	52.08736
345.125275	121.848656
456.146912	395.119537
505.088531	131.021866
520.108826	18865.037109
520.165771	24.285667
521.309326	81.378273
521.634888	34.564278
521.766113	22.713703
522.067566	36.504513
522.191284	20.822989
523.096313	130.375778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215796
PEPMASS=553.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33)
INCHIAUX=IDAWWPOAHPVPMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215796
SCANS=4313
42.96579	10.763675
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207.109573	18.873074
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219.092941	185.805084
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234.076355	638.228821
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362.118073	2757.081299
373.120819	1409.928589
374.10495	8877.195312
377.122894	107.291023
391.1315	11841.380859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215798
PEPMASS=450.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=100277-62-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(CCCCC2CCNCC2)C(=O)O)CSc2ccccc21
INCHI=InChI=1S/C22H31N3O5S/c26-20(27)13-25-18-7-3-4-8-19(18)31-14-17(21(25)28)24-16(22(29)30)6-2-1-5-15-9-11-23-12-10-15/h3-4,7-8,15-17,23-24H,1-2,5-6,9-14H2,(H,26,27)(H,29,30)
INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215798
SCANS=4315
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215799
PEPMASS=428.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rpr208707 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PLXOQMHGHDZMSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215799
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428.085083	36738.5
428.110901	229.682159
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430.563934	25.496923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215800
PEPMASS=411.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemborexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(OCC2(c3cc(F)ccc3)CC2C(=O)Nc2ncc(F)cc2)c(C)n1
INCHI=InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)
INCHIAUX=MUGXRYIUWFITCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215800
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244.079224	29.964512
245.087265	486.343323
245.096237	14.41393
249.081955	105.468178
254.060776	108.189026
259.104279	549.371582
267.071228	43.687611
269.088287	4123.555664
269.098877	138.051636
270.110596	44.165905
272.078613	52.736923
287.098755	9154.025391
287.110107	113.780579
287.119995	124.859718
287.198242	19.582767
288.698914	10.188367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215801
PEPMASS=409.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Democonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(OCCOC(=Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C19H15Cl3N2O2/c20-14-1-4-16(5-2-14)25-9-10-26-19(12-24-8-7-23-13-24)17-6-3-15(21)11-18(17)22/h1-8,11-13H,9-10H2
INCHIAUX=ABVFVJRTKMVJMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215801
SCANS=4318
54.034512	75.765175
69.044693	475.779144
80.03653	61.91177
81.045303	1843.742065
81.122322	17.795567
82.043686	57.988243
82.052437	2547.613037
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91.053841	624.643005
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108.030609	107.882019
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120.057121	187.294388
127.030937	220.739517
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157.96907	63.114407
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184.06398	185.859924
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202.02951	364.595184
202.043045	102.004532
213.994583	76.890938
219.032578	1506.13562
220.042023	41.754562
221.024429	56.493855
226.006454	280.179626
236.99794	647.028137
238.995544	102.069321
252.993729	4052.149658
253.961639	23.59067
254.982773	196.105957
254.990738	662.232056
255.008804	6802.76123
255.997879	1359.761963
281.024567	85.096855
409.027496	5690.258301
411.0242	2392.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215802
PEPMASS=334.028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 53385 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1Cc2c(O1)c(Cl)c1onc(-c3ccccc3F)c1c2
INCHI=InChI=1S/C16H9ClFNO4/c17-12-14-7(6-11(22-14)16(20)21)5-9-13(19-23-15(9)12)8-3-1-2-4-10(8)18/h1-5,11H,6H2,(H,20,21)
INCHIAUX=CGWOIHAQZNLJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215802
SCANS=4319
65.03907	140.363312
75.021851	249.837997
77.039093	141.936737
79.022346	62.744926
86.962982	115.832657
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101.948532	79.145775
107.011452	104.134094
109.059395	81.148102
111.000359	256.700317
113.015472	72.614059
123.024101	129.207352
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150.032684	55.68256
152.006027	66.071617
155.99588	58.432663
166.988602	279.130341
240.019623	55.998257
277.027954	165.214523
288.022583	405.038208
290.019775	43.453331
290.038483	120.569138
306.032318	445.712128
316.015961	112.861473
334.027374	967.427673
335.184235	32.192654
336.018372	126.113365
336.027283	56.173996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215803
PEPMASS=555.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1cc2c(cc1)oc(-c1ccccc1-c1n[nH]nn1)c2Br
INCHI=InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=FIKYECRHLXONOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215803
SCANS=4320
189.070053	79.216652
190.067108	134.810745
190.076263	163.761566
217.065216	50.332211
217.076736	117.846153
218.060974	210.012512
218.072861	2518.373535
218.08371	2983.121826
245.071289	1196.073853
246.078659	5646.629883
295.981781	399.142426
297.002197	64.524506
297.976929	22.767136
298.975403	132.316208
299.000153	171.211227
309.98584	72.68515
324.99469	349.90097
326.995667	590.436829
353.002716	1243.905518
353.991821	38.408657
355.002289	1449.10376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215804
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215804
SCANS=4321
97.065231	88.846085
99.044312	99.620026
135.046158	31.115189
137.057968	60.628944
139.075409	59.786793
226.097275	91.927788
235.129517	19.17989
254.091949	693.163757
296.101776	62.038589
337.134949	53.222252
379.137268	58.228863
379.144348	67.490601
388.161713	25.787941
432.002899	85.685867
459.996002	265.604736
462.031677	50.338001
470.183167	19.808176
490.03125	262.262604
491.037201	1641.477905
502.007294	137.404327
515.038818	85.783264
517.013672	36.555325
532.07428	52.048908
533.038696	56.362377
533.055237	77.933998
546.039551	82.890045
559.026428	226.278198
574.076538	72.960548
616.08551	4461.813477
616.12207	60.386333
618.107971	40.194996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215805
PEPMASS=495.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Endovion [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(-c2n[nH]nn2)cc(Br)cc1
INCHI=InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)
INCHIAUX=AEFYFGMSRKDXHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215805
SCANS=4322
44.026211	109.0
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222.94957	4536.870605
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265.968842	2399.445312
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319.793121	11.0
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407.964386	68.0
506.673706	11.0
543.815002	11.0
813.269531	11.0
850.045715	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215806
PEPMASS=320.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
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INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215806
SCANS=4323
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883.652771	11.0
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1262.244873	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215807
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215807
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251.090958	218.465668
252.140533	130.450607
253.123795	301.806213
253.148834	107.317024
254.153564	134.964249
267.125305	7382.428711
268.094452	153.220139
269.105164	416.928101
270.112762	8538.016602
278.114563	198.460007
282.114716	1981.855225
282.149231	4801.491699
296.127838	212.514587
296.164581	725.266235
297.156067	75.902161
300.12265	38.889935
306.142609	153.01033
306.151855	153.783661
322.142609	92.512703
323.850342	12.01223
324.094269	54.756351
324.159576	42642.207031
324.181641	338.084778
326.115417	10.670743
342.170502	8101.105957
343.355103	31.96331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215808
PEPMASS=407.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorlatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2cc(cnc2N)-c2c(C#N)n(C)nc2CN(C)C(=O)c2c1cc(F)cc2
INCHI=InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)
INCHIAUX=IIXWYSCJSQVBQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215808
SCANS=4325
56.049778	97.778641
75.023041	193.795456
77.038872	108.983658
91.054314	303.354797
101.038643	2320.879395
104.052246	89.968033
105.04483	192.484314
113.024162	25.647526
117.044167	116.461754
119.049255	104.516273
119.061569	371.816803
121.044762	13951.177734
121.058876	314.08252
121.531364	12.044823
123.026283	72.21846
129.044571	2228.628174
130.042648	154.13298
131.061127	176.682388
132.055801	283.230804
142.03978	290.273834
144.056473	280.050537
146.069656	213.367538
147.056152	187.100586
149.039825	17139.560547
149.054977	166.724304
151.054947	391.806122
154.040176	126.619026
155.062683	78.358971
156.055893	1202.636597
156.067795	57.848343
157.040237	81.03846
158.058365	167.163116
158.072113	111.612488
160.052032	395.652313
162.071198	647.314819
165.060379	70.282539
169.047897	50.05442
171.066925	29.445505
172.051315	347.376678
172.075211	316.791229
173.082474	3688.575684
173.093399	81.226105
173.100311	83.551521
174.06842	223.148819
178.065903	186.41246
180.082397	7210.728516
180.096359	169.062317
182.05867	129.167969
183.043335	52.578644
183.067062	3734.427002
183.082199	46.014046
184.050919	123.636765
184.066086	170.005432
185.058929	139.482422
186.052612	61.494743
187.057861	78.193817
187.062378	816.378601
198.076813	29.443096
199.061111	729.263855
200.059158	67.47673
200.069611	1565.657593
200.093582	5110.907715
210.077576	1425.708008
211.061813	2153.843994
213.065033	405.859039
227.082352	79.893326
228.088135	13737.367188
228.104019	40.571312
229.083893	218.528214
229.272278	23.844847
307.100922	46.152046
351.145111	51.618671
359.105499	56.525219
376.118378	260.143433
407.152863	51.602058
407.16449	816.755859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215809
PEPMASS=384.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215809
SCANS=4326
43.018063	168.205078
65.039642	215.327652
69.034248	114.817093
78.03389	178.854187
82.065819	244.327652
84.932983	66.978897
92.049385	1600.491699
93.057098	2547.295654
94.027359	94.987633
95.036026	194.356003
98.01786	69.516731
106.064201	760.658936
107.07309	6063.78418
108.045235	317.8367
110.059921	2547.051758
112.588524	38.755276
121.054344	192.854187
122.059853	1505.328003
124.075127	463.852692
125.045464	131.405457
136.039322	5511.925293
137.058578	12.337455
137.094742	62.569817
138.002686	93.885094
138.055023	51217.515625
138.068298	345.642639
138.954071	39.705818
139.009827	780.185852
152.070572	3453.077148
153.02121	59.061821
154.049942	110.693459
156.00975	467.029846
165.011948	93.569817
168.065994	498.597107
170.026779	46.439995
170.081741	103.417824
172.042465	83.742912
182.027161	202.619278
185.013046	217.687271
185.052872	431.58728
200.037476	7776.782715
202.033859	367.40802
216.010529	82.281815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215810
PEPMASS=335.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6H-Indolo[2,3-b]quinoxaline-6-ethanamine,N,N,2,3-tetramethyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)nc1c(n2)c2c(ccc(O)c2)n1CCN(C)C
INCHI=InChI=1S/C20H22N4O/c1-12-9-16-17(10-13(12)2)22-20-19(21-16)15-11-14(25)5-6-18(15)24(20)8-7-23(3)4/h5-6,9-11,25H,7-8H2,1-4H3
INCHIAUX=XHSFKJPSEUMXJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215810
SCANS=4327
23.730322	20.0
42.033817	112.0
44.050182	112.0
65.039299	112.0
72.08149	970.0
85.211601	11.0
87.241684	11.0
87.294502	11.0
134.875595	11.0
165.266937	11.0
186.04039	11.0
202.820679	11.0
222.381668	11.0
223.695206	11.0
228.949951	11.0
290.125732	557.319031
293.45224	16.0
389.375641	11.0
394.163025	11.0
408.319733	11.0
455.165558	11.0
538.145447	11.0
549.58783	11.0
596.914062	11.0
655.168823	11.0
702.798157	11.0
729.274536	11.0
750.411987	11.0
758.210938	11.0
790.975647	11.0
864.485046	20.0
870.647034	11.0
961.373291	20.0
992.891541	11.0
1027.131714	11.0
1172.111328	11.0
1185.224976	11.0
1212.261597	11.0
1286.758667	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215811
PEPMASS=309.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Phenyl-6-piperazin-1-yl-3-trifluoromethyl-pyridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1nnc(N2CCNCC2)cc1-c1ccccc1
INCHI=InChI=1S/C15H15F3N4/c16-15(17,18)14-12(11-4-2-1-3-5-11)10-13(20-21-14)22-8-6-19-7-9-22/h1-5,10,19H,6-9H2
INCHIAUX=YWJLFMLMZBIPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215811
SCANS=4328
34.474831	113.0
41.039825	209.0
43.056187	109.0
44.050423	803.0
44.055393	128.0
52.026867	113.0
54.034027	110.0
54.04211	101.0
56.049118	265.0
68.050247	317.0
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70.065292	2235.0
70.070328	139.0
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77.039001	698.0
80.05043	340.0
81.044296	190.0
83.059341	200.0
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90.015121	149.0
92.029305	130.0
95.028854	1748.111816
101.019615	463.0
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102.04644	383.0
103.054573	668.0
104.048088	492.357147
105.072372	142.0
114.02462	102.0
115.03511	616.0
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117.068497	122.0
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127.033638	138.0
127.052994	800.641663
128.049789	4180.0
128.060394	404.0
129.042999	239.0
132.987091	103.0
133.04454	455.0
140.049622	525.0
141.069519	733.0
142.066223	98.0
143.07486	237.0
145.062088	114.0
148.055984	165.0
151.034531	1085.296631
151.052994	99.0
152.031311	116.0
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153.030273	105.0
153.05748	111.0
154.050049	97.0
154.066528	249.0
155.061295	1361.0
157.04425	162.0
158.038925	562.0
164.042725	266.0
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167.070862	199.0
168.067093	109.0
168.079865	435.0
169.077332	540.0
170.052597	404.02063
170.059494	160.97937
171.048889	115.0
171.059906	501.480438
175.065414	113.0
176.034805	362.654541
177.049744	463.0
180.145279	95.0
182.085632	129.0
183.036819	188.0
183.059723	99.0
184.03717	169.0
185.052673	175.0
191.068344	476.18811
195.092758	188.0
196.084686	100.0
196.102127	102.0
197.247482	123.0
198.071564	208.0
199.064835	104.0
200.062927	316.0
202.047501	123.0
203.043503	154.0
203.05455	172.0
206.056656	109.0
211.062424	107.0
211.069275	180.0
211.108063	94.0
221.074356	106.0
223.110672	119.0
224.047699	115.0
225.059708	106.0
226.07402	216.0
229.078308	98.0
231.674316	104.0
240.07547	596.751648
252.075455	97.0
253.116348	107.0
261.122192	162.0
264.074829	310.0
266.089752	41324.0
266.11087	280.0
268.307678	132.0
275.085083	129.0
277.0867	130.0
292.095093	194.0
292.105469	13265.494141
292.119629	311.0
307.104858	243.0
307.11441	251.0
309.1315	8177.086914
424.164429	121.0
441.633392	141.0
868.914673	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215812
PEPMASS=276.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR252384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc2CCCc3c(nc(-c4cnccc4)[nH]3)-c2c1
INCHI=InChI=1S/C18H17N3/c1-12-7-8-13-4-2-6-16-17(15(13)10-12)21-18(20-16)14-5-3-9-19-11-14/h3,5,7-11H,2,4,6H2,1H3,(H,20,21)
INCHIAUX=UMPMAFOKUASNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215812
SCANS=4329
77.038361	128.814682
78.033363	93.584297
91.057068	268.431488
105.045341	126.342773
105.069923	616.830017
115.054077	294.190887
117.070244	525.976318
128.065369	234.707855
130.065674	318.683929
144.080734	1736.635498
145.099518	1031.251709
153.071075	193.540649
155.085587	358.065948
157.088776	336.845337
172.112411	587.203918
276.149353	3401.294189
276.166473	165.637711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215813
PEPMASS=326.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7116099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C1CCN(Cc2cc3c(cc2)OCCO3)C1
INCHI=InChI=1S/C20H23NO3/c1-22-18-5-3-2-4-17(18)16-8-9-21(14-16)13-15-6-7-19-20(12-15)24-11-10-23-19/h2-7,12,16H,8-11,13-14H2,1H3
INCHIAUX=XVHTYXUNNDYUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215813
SCANS=4330
39.625809	60.937222
50.015476	77.423126
51.023602	1414.764282
51.482773	65.732521
55.017727	354.607666
65.039124	361.161346
77.038872	10248.745117
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79.054451	212.464325
91.05423	3270.783936
91.72718	23.074162
93.03141	152.603592
93.069695	4287.338379
93.079529	133.111984
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103.054985	1511.744629
105.033669	5835.093262
105.043701	229.831177
106.04097	96.884689
120.057297	278.378052
121.049362	28.034323
121.064796	7021.342773
123.04425	11086.988281
123.051689	110.178123
123.058113	49.685341
131.048996	2029.197998
131.059769	51.766865
132.020279	12.279519
134.036392	222.428497
135.082932	62.551113
144.05629	186.716507
148.05545	21.804981
148.951248	85.545517
149.059769	64439.910156
149.075104	446.688263
149.258728	53.263515
149.41954	36.139439
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150.022049	12.279519
150.373428	26.217838
150.562378	27.938974
150.575867	35.838356
150.875473	16.972279
151.665161	17.190228
159.083282	142.671432
161.082779	60.935345
176.106827	682.119019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215814
PEPMASS=479.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=220519-06-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(C(F)(F)F)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)n1
INCHI=InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
INCHIAUX=KXVAICSRMHXLJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215814
SCANS=4331
22.740133	11.0
23.273489	11.0
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27.948572	11.0
43.593754	44.0
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1060.49939	11.0
1169.896973	11.0
1175.210571	11.0
1291.879395	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215815
PEPMASS=325.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215815
SCANS=4332
28.737883	11.0
29.109535	11.0
30.211195	11.0
32.8493	11.0
39.622532	11.0
53.982086	11.0
55.0536	83.0
58.036613	125.0
81.071732	120.0
81.080215	50.0
85.571533	11.0
88.082817	44.0
91.054405	167.0
123.079567	104.0
138.996033	126.0
140.53717	11.0
142.0737	71.0
149.13269	24.0
152.118469	108.0
166.01889	11.0
166.089737	88.0
172.731232	11.0
188.723511	11.0
189.994324	11.0
234.891144	11.0
246.133728	74.0
298.901306	11.0
312.821136	11.0
326.944122	11.0
333.359344	11.0
345.150177	11.0
412.928162	11.0
442.389404	20.0
455.098541	11.0
459.397339	11.0
464.704468	11.0
490.903564	11.0
556.739258	11.0
576.598938	11.0
759.993774	11.0
854.741211	11.0
899.956055	11.0
904.390442	11.0
931.954529	11.0
975.115906	11.0
1060.233398	11.0
1091.949219	11.0
1161.89563	11.0
1168.393311	11.0
1235.448242	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215816
PEPMASS=343.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215816
SCANS=4333
43.01823	46.94944
51.021538	50.224567
74.014114	43.362099
75.02243	98.848625
77.040031	61.224392
110.999626	2605.313232
111.010292	63.14827
112.996704	174.419678
115.0532	262.194305
116.05011	47.463871
116.992378	14.372828
117.057693	355.599548
127.054268	50.782833
129.011353	286.83725
130.064987	1351.387329
130.078934	41.119637
132.079895	996.748657
138.994705	9028.554688
139.005219	1262.655518
139.016876	25.813967
140.99173	712.505737
142.065018	501.584991
144.079529	130.404434
146.063065	164.415939
159.091614	982.180664
159.101242	55.604164
170.060608	342.49295
180.023026	16.49593
188.071533	230.129395
297.082703	68.870628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215817
PEPMASS=365.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzotript [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C18H15ClN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
INCHIAUX=QJERBBQXOMUURJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215817
SCANS=4334
41.401829	11.0
42.598801	11.0
63.839054	11.0
85.027573	117.0
86.182823	11.0
95.085739	130.0
128.930618	11.0
147.930618	11.0
201.793076	11.0
202.060898	11.0
206.225769	11.0
208.115646	11.0
213.974777	11.0
215.106613	110.0
297.83783	11.0
340.775635	11.0
347.570404	11.0
355.710785	11.0
393.764008	11.0
402.186005	11.0
429.22226	11.0
450.433167	11.0
454.562592	11.0
539.618408	11.0
551.577881	11.0
586.43103	11.0
613.154907	20.0
624.547974	20.0
704.431335	11.0
804.264893	11.0
991.44696	20.0
1030.012939	11.0
1071.411377	11.0
1097.10376	11.0
1129.235718	11.0
1154.540649	11.0
1218.854492	11.0
1293.483154	11.0
1299.794678	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215818
PEPMASS=420.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cligosiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(N2CC(Oc3c(Cl)cc(F)cc3)C2)n1-c1cnc(OC)cc1
INCHI=InChI=1S/C19H19ClFN5O3/c1-27-11-17-23-24-19(26(17)13-4-6-18(28-2)22-8-13)25-9-14(10-25)29-16-5-3-12(21)7-15(16)20/h3-8,14H,9-11H2,1-2H3
INCHIAUX=HNIFCPBQMKPRCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215818
SCANS=4335
39.024937	130.495926
42.034252	163.276062
45.034142	258.349976
52.019371	63.94289
53.038593	548.909241
53.042454	95.676712
54.035107	145.109146
55.018646	57.172985
56.049583	160.61824
65.028389	43.427677
65.039299	53.843945
66.010437	71.056107
66.0159	67.612366
67.028145	72.660271
67.054558	193.290756
68.050613	130.123444
77.040222	210.041504
78.03521	292.065491
79.017418	47.798344
79.053879	260.369904
80.050072	272.39209
81.033524	347.308105
81.04557	178.085999
91.041306	60.079685
92.050529	325.817566
93.020767	451.867523
93.044441	165.544067
94.065071	574.863281
94.071098	51.698349
95.048592	133.998337
95.05957	96.784279
96.0438	41.662304
97.04998	70.497879
99.055626	48.349419
101.038155	99.907478
103.031326	62.419743
103.043182	35.883713
104.049896	237.281708
105.044441	189.773178
105.070763	51.080387
106.04184	74.117989
107.022995	59.634338
107.049294	139.579422
108.044197	1029.017822
110.06076	698.111145
110.070808	42.206001
112.0326	68.833298
116.037575	68.311691
116.050041	143.81601
117.044868	162.568115
118.06604	67.045578
119.048042	76.196472
119.059746	544.381531
120.055214	157.634796
120.080879	369.684448
121.039055	160.909103
121.0448	219.288681
122.060028	5300.811523
122.076439	52.630001
125.046478	64.172417
129.042297	129.136688
131.059357	230.397049
132.043777	169.447144
132.055252	111.216049
133.040359	225.06517
133.052307	608.845947
133.062866	96.56739
133.07666	124.004089
134.052582	79.340736
134.071503	145.632156
135.042709	136.47728
136.074509	82.545097
137.041229	45.947845
139.061707	103.474648
143.004761	123.15007
144.032272	55.279808
144.055023	140.596848
145.065384	178.268692
145.075317	106.160255
146.050125	171.404922
146.060394	254.765274
147.054855	724.303589
147.061752	135.472015
147.068176	532.536438
147.074844	46.64407
148.049637	290.231384
148.063217	2732.463379
148.075989	1218.921631
149.039993	330.837433
149.060806	197.438766
151.101257	48.300751
153.009842	75.026863
153.081909	101.817291
155.059219	117.974464
157.02037	166.74559
157.07666	83.121201
159.055237	88.543625
160.075684	51.612923
161.058823	88.72184
161.07048	312.948761
162.053833	59.516098
164.049637	36.555607
164.081818	37.501919
165.080612	41.802422
171.064148	58.663994
173.059036	369.936188
173.071747	287.52121
175.086075	322.362518
182.072403	35.932098
185.017532	146.445312
187.012741	40.343639
188.091858	98.581085
194.093613	54.136623
199.073532	67.833092
200.082199	315.979553
201.065582	169.85054
201.076813	648.858154
202.091171	42.76881
203.092163	418.463348
204.08783	305.425079
214.071289	84.784363
214.09761	378.745819
215.09343	776.634949
215.105301	79.122215
216.08905	1447.055054
216.100845	356.990875
217.096024	121.868835
217.10788	181.140961
228.086029	38.631992
229.097412	97.441139
230.104324	258.589417
233.102921	362.525757
236.113281	387.254791
242.102493	221.293152
244.118393	209.051712
245.10199	662.071411
245.133682	36.224155
246.111542	45.869839
247.103043	36.856152
247.118454	512.092468
248.114517	9818.660156
248.133728	97.097466
260.113922	2793.844238
274.130219	1812.446167
275.126068	65.113152
388.096191	697.551147
420.123016	9797.602539
421.142151	38.010124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215819
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215819
SCANS=4336
244.033173	100.896553
260.051117	201.960205
275.090424	325.456238
286.056122	965.173828
292.07666	556.045105
296.111359	716.912415
307.101532	65346.984375
307.122467	582.395264
308.132507	88.805038
308.307709	35.6618
309.096863	1577.631348
309.790405	27.68833
322.108704	529.464233
323.120178	2908.065186
324.269684	36.843498
325.094269	83.05172
327.110138	311.757324
328.10675	615.680664
342.116638	679.87915
343.125366	6937.896484
456.146484	389.335388
519.299133	85.298409
520.108032	24823.039062
521.087891	98.304848
522.05304	27.271879
522.70752	15.688329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215820
PEPMASS=553.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)OC(C)OC(=O)OCC)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H29ClN6O5/c1-4-6-11-22-29-24(28)23(26(35)38-17(3)39-27(36)37-5-2)34(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25-30-32-33-31-25/h7-10,12-15,17H,4-6,11,16H2,1-3H3,(H,30,31,32,33)
INCHIAUX=IDAWWPOAHPVPMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215820
SCANS=4337
45.034325	349.576477
67.04129	82.182999
67.055	64.607269
73.064873	101.028816
77.038315	768.741943
79.054276	1020.845825
80.049934	988.759338
80.059311	72.228622
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102.011612	74.178131
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105.045006	188.460297
115.005966	164.293793
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129.021881	278.091431
129.045166	926.514954
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140.049667	803.73468
142.028976	204.347443
144.055588	64.192612
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152.062103	727.848633
153.070129	2033.169434
153.092545	84.133827
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157.052765	612.459534
163.053696	581.24469
165.070114	878.930603
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178.065109	1440.806763
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180.080902	9057.083984
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270.107178	99.509186
272.082703	450.720398
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308.057953	248.162247
310.135803	57.617016
312.10144	146.911407
312.150848	69.297188
313.109131	355.509308
319.063385	485.213837
319.075897	99.114716
320.070923	3657.315918
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327.158752	203.179749
328.143677	81.348564
330.042145	558.271606
331.051239	1693.316162
333.047638	160.453384
333.069397	219.667343
334.055084	289.950592
334.083923	325.623993
338.129791	367.025391
339.164612	96.571404
347.059235	90.976555
347.067596	400.116669
348.076935	1305.169678
350.069977	62.889362
355.153992	520.432922
362.118103	5801.860352
365.132874	64.694427
372.089233	246.696075
373.121796	2930.826904
374.104828	16330.689453
378.121338	57.722084
391.131653	23127.451172
391.153442	161.868622
393.147552	120.938629
419.140106	111.944923
527.469055	62.619167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215821
PEPMASS=502.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133040-77-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cccc(-n2c(CCc3c[nH]c4c3cc(Br)cc4)nc3ccccc3c2=O)c1
INCHI=InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
INCHIAUX=KUECXUACQOYKNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215821
SCANS=4338
93.032684	638.615051
107.048172	609.186768
120.044395	1899.281494
129.057251	9035.727539
134.060623	10990.467773
134.074005	101.198448
161.071762	2296.387695
176.109497	227.086258
197.073273	94.354736
207.963318	117.631325
207.976318	91004.195312
207.993149	696.476074
209.194992	23.0
209.973679	38133.398438
209.992722	260.118347
210.850006	62.743515
221.992767	95.989944
249.148422	22.102137
250.023041	106.711411
252.089813	231.883926
253.096603	21842.898438
253.117325	263.038269
295.145081	105225.015625
295.371002	69.687424
353.003937	139.497086
460.066223	433.671112
461.067841	176.369217
462.06485	519.444092
502.112579	9837.208008
504.11026	5841.01416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215822
PEPMASS=515.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRPV antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C=Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)n3ccsc3n2)c1OCC1CC1
INCHI=InChI=1S/C26H21F3N2O4S/c1-33-21-4-2-3-18(23(21)34-15-16-5-6-16)9-12-20-22(24(32)31-13-14-36-25(31)30-20)17-7-10-19(11-8-17)35-26(27,28)29/h2-4,7-14,16H,5-6,15H2,1H3
INCHIAUX=AQYDUQPBWUAJJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215822
SCANS=4339
35.978344	91.0
36.946625	124.0
53.038853	99.0
54.748707	129.0
55.054619	10508.086914
58.994804	166.0
66.045067	140.0
77.039093	321.0
79.055679	264.0
81.070045	466.0
82.049019	119.0
91.054047	373.0
94.040115	192.0
100.008026	131.0
101.016426	492.0
103.054268	198.0
103.057991	120.0
107.049469	208.0
109.065315	725.0
117.07077	296.0
119.050583	235.0
121.063637	358.0
122.035706	213.0
123.083054	131.0
126.995934	2646.0
127.002357	217.0
127.041878	129.0
128.990723	214.0
129.070648	240.0
131.048981	112.0
131.084686	88.0
132.055923	134.0
134.041489	76.0
137.018143	92.0
137.059814	4626.878906
146.072083	117.0
149.060303	461.0
150.995102	99.0
151.041428	108.0
156.054626	70.0
158.068161	103.0
161.058823	233.0
174.067276	80.0
175.044632	107.0
182.047501	87.0
187.037872	111.0
190.093933	87.0
191.105469	694.0
193.067795	114.0
197.060043	122.0
210.278244	102.0
225.050293	105.0
243.119644	86.0
251.022705	272.309692
255.021469	122.0
258.045166	91.0
259.056732	220.126511
263.031677	97.0
263.069885	327.0
272.416351	109.0
272.675629	87.0
274.05954	86.0
279.056213	90.0
284.021088	92.0
297.033203	265.0
305.072266	189.0
309.032227	631.991638
313.06842	60.0
313.632812	84.0
314.055359	212.0
317.077332	98.0
323.010956	894.0
323.991699	93.0
325.026276	806.0
327.056122	173.0
327.106049	64.0
329.071838	107.0
332.064453	90.0
333.068481	173.0
336.011414	90.0
337.024384	6409.330566
339.026093	135.0
343.064148	103.0
343.093231	97.0
345.070892	202.0
347.048248	324.0
347.081604	116.0
349.024658	1374.053955
349.05069	107.0
351.042999	94.0
351.066528	94.0
355.053497	105.0
355.096008	160.822586
359.059509	98.0
359.089752	147.0
361.067871	1567.0
363.039398	225.0
365.057831	59.0
371.047913	121.0
374.070343	380.0
375.085022	149.0
377.059143	123.0
379.077179	376.403351
385.05954	163.920166
387.077759	269.0
387.119446	362.4888
389.106079	155.0
391.073792	429.0
393.072449	127.0
397.108978	103.0
399.042419	87.0
399.064392	87.0
404.087555	103.0
411.05368	87.0
413.045959	379.596375
415.107697	66.0
419.065826	188.0
427.032654	631.110168
427.054932	280.0
429.027069	186.0
429.053101	120.0
431.070679	187.0
433.083313	248.0
435.086182	117.0
440.040497	101.0
441.052704	340.0
442.042969	204.0
443.027222	90.0
444.035889	322.437958
445.083344	562.0
448.062988	109.0
457.037231	88.0
457.054016	93.0
459.059814	1122.073364
459.091064	89.0
460.070984	197.201614
461.077972	2920.42749
463.012115	140.0
463.074005	108.0
473.07486	544.0
483.098114	537.857788
487.128052	491.254486
500.101776	65.0
515.122375	523.618164
515.357971	111.0
517.373596	416.0
517.391724	137.0
520.555237	100.0
538.298523	92.0
818.963379	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215823
PEPMASS=561.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deferoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
INCHI=InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
INCHIAUX=UBQYURCVBFRUQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215823
SCANS=4340
43.017075	170.689377
44.049778	114.571587
46.029503	56.787361
56.050804	60.163307
67.054352	119.438957
69.070244	479.408356
72.045433	47.613525
76.03981	65.105301
82.065758	71.255188
84.043892	68.957497
84.081245	1456.694336
84.087936	57.528984
85.07692	51.345493
86.095535	135.701843
88.039604	353.91806
100.039574	552.176208
100.044388	45.081009
102.09156	3956.219971
110.096664	68.867409
112.039558	178.025543
116.03244	46.081875
119.117584	144.536987
122.095123	44.986897
138.090897	218.967438
144.101959	1464.612549
154.086243	100.013206
165.102844	365.625397
166.090805	54.888828
168.101959	150.971527
183.111725	237.222321
184.094025	42.266975
201.12355	3227.656738
202.120712	88.877174
202.13237	43.097969
243.134125	3332.303711
243.158997	51.701252
244.14653	31.601223
283.12854	135.255035
319.234985	549.436035
361.247803	114.009163
401.244873	228.034912
443.250702	216.288132
561.36438	394.797607
562.364014	470.051605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215824
PEPMASS=349.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enalaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=LZFZMUMEGBBDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215824
SCANS=4341
44.050423	469.273041
56.04948	2023.430786
56.053905	148.150436
70.065208	1015.322754
70.071793	31.279478
74.02327	130.648941
82.06472	63.976971
84.044907	59.563049
84.15554	12.159291
91.054222	8444.047852
91.06414	76.181206
102.055107	2183.040771
115.053818	79.114647
116.070023	407.002319
117.070023	5210.171875
117.078979	85.191299
117.086319	90.5877
131.083954	64.153053
134.097198	1115.175903
160.112396	2138.688477
178.123611	134.253952
188.106995	46.896637
206.117706	3992.359619
206.127975	41.137516
232.131744	108.94442
273.101562	31.012857
303.171173	747.822754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215825
PEPMASS=285.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vintoperol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21
INCHI=InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3
INCHIAUX=BKRBRZLECKMEBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215825
SCANS=4342
41.039158	182.039261
42.033756	683.646057
43.018295	172.39119
43.054474	152.051651
44.049686	1672.383301
55.054497	2475.469482
56.050129	757.21051
57.033577	394.131439
57.07	346.73761
58.065239	557.774109
67.054596	1802.08606
68.049355	660.093445
69.070656	525.657532
70.06498	2283.31958
71.049301	836.767212
72.081169	135.292007
77.038857	1013.991028
79.05497	1071.215088
80.049385	447.494476
81.069466	687.114929
82.065063	357.713196
83.085541	104.07576
84.08107	3422.281982
85.066139	113.834709
91.054413	1903.761475
93.070862	508.220398
94.065331	752.937622
95.049782	146.797897
95.085777	1575.951782
96.081009	941.442139
98.060944	202.444214
98.096848	409.006958
100.075897	174.026855
103.054146	964.002075
106.06501	298.40152
107.074219	162.76033
107.086716	544.516296
108.080742	593.915955
109.102219	97.544769
110.096451	3877.283691
111.08046	252.519287
112.11232	7614.041016
113.080132	18.037878
114.089912	140.797516
115.054131	2019.07605
116.049026	509.837463
117.058189	1958.008911
117.070007	6154.07959
118.064713	1319.557861
120.080429	472.220398
122.096542	601.912476
124.112221	7719.129395
124.123573	173.633606
126.126854	509.947906
127.054558	1941.248291
128.049637	1168.131592
129.069336	1158.303711
130.065216	2014.697266
131.060944	103.391876
132.080872	1428.617554
136.112946	367.394623
140.107834	86.07576
142.065033	324.546143
142.122787	10680.938477
143.072998	6848.857422
143.150208	10.36708
144.04451	626.476013
144.069443	123.12603
144.08078	67523.242188
144.095398	723.902954
144.496048	22.392563
144.758591	31.442837
144.765808	17.139118
144.894531	21.227961
144.954178	28.531681
145.064972	406.838165
146.096924	360.597107
148.11203	47.075069
154.065216	718.948242
155.059784	355.244507
155.073593	784.082031
156.080688	843.955688
158.096359	1522.17981
167.072754	528.347778
168.080826	1757.52771
168.138962	822.435242
169.089813	424.774109
170.095551	764.433228
172.112885	234.495865
174.128098	146.176315
180.080353	996.375122
182.095764	1170.061279
184.116898	25.190083
193.088394	281.05304
194.095413	592.195129
196.111465	517.27533
197.107864	162.615311
198.127182	980.848511
198.141068	109.430443
206.095398	285.49173
208.111588	458.473145
209.118973	656.370544
212.143539	710.716003
220.107544	148.031479
221.120529	209.593658
222.11969	81.645317
222.126221	169.177002
224.131088	218.230026
224.140533	509.953857
226.161209	650.266113
237.15361	109.265152
238.146637	273.809387
238.159241	1347.067261
242.154541	194.820251
250.156281	464.633606
254.154526	83.202477
254.177979	80.96212
255.185059	502.891602
256.168365	1295.567627
257.162231	204.517899
267.184753	459.636841
268.170563	1618.025269
285.196442	10907.176758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215826
PEPMASS=260.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRIMAQUINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NC(C)CCCN)c2ncccc2c1
INCHI=InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
INCHIAUX=INDBQLZJXZLFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215826
SCANS=4343
41.039146	206.484055
69.069901	317.159515
86.096565	988.231201
131.060852	87.096809
132.067307	712.355957
145.072968	75.82428
174.078918	156.322327
175.087341	1294.665771
241.133514	349.800293
243.152542	186.680466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215827
PEPMASS=446.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215827
SCANS=4344
42.034161	216.465607
46.06509	51.515491
58.006245	38.832542
58.054829	12.748913
58.065323	20454.613281
58.072098	177.963654
58.075901	142.693863
59.062107	42.673935
72.080811	112.757919
77.041855	181.758575
91.055138	190.6203
103.05603	45.411766
118.041107	17.532166
120.02095	119.459053
121.063927	218.043198
122.036697	247.29039
131.046463	107.645523
133.028229	116.899254
133.065796	85.930016
135.043121	55.308933
135.080368	65.568901
136.049591	37.551655
145.064713	80.946472
149.059723	138.838577
150.029556	121.90007
151.074814	135.681778
157.01796	40.26907
162.065079	84.395538
163.039078	51.422157
165.054871	776.566833
175.075241	97.986557
177.017426	86.288994
179.031326	205.033951
179.071106	187.777039
189.054565	227.998199
191.071182	129.693741
193.05162	1607.678589
193.086044	219.706024
195.063141	337.616058
203.069733	93.17601
207.064911	516.884033
209.045303	278.392334
217.047836	422.874481
221.101501	136.16481
233.061966	90.858994
233.104584	760.953125
246.11412	70.266029
247.075836	46.755821
265.087982	69.910568
277.084564	37.147324
279.100555	66.069481
281.079376	68.033836
291.065491	39.143253
292.069427	341.111572
292.080017	27.592392
295.095154	88.336121
296.105194	150.160202
299.090973	93.59536
303.063629	90.934509
305.083313	42.78027
306.088165	137.458618
307.050842	70.612816
307.096313	991.113403
308.131104	49.943489
309.076294	216.658951
319.059753	103.655083
319.097534	103.967796
321.076202	191.13356
322.083801	310.931824
324.100189	945.86731
326.082306	13.589081
327.086548	339.452576
334.082825	1033.690308
335.054077	141.610931
335.07663	51.526352
336.101685	115.681885
337.071594	303.119751
337.108002	261.364929
338.117737	171.133728
339.123413	451.333282
340.090973	392.408783
341.107056	187.299438
347.092621	157.659912
349.101959	53.372635
349.117523	47.054653
350.078857	2551.764648
350.100372	121.421623
350.111298	97.256828
352.093964	2365.818115
352.138702	52.99971
353.100922	415.967621
355.117798	2608.721924
365.102417	6227.306641
368.098145	10.813462
369.098602	130.105057
383.113281	5151.032715
384.132812	70.945335
385.129333	292.83017
401.122711	301.528687
410.161835	512.858215
413.152649	173.289932
428.171021	3631.883545
446.180573	2356.503906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215828
PEPMASS=540.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zeneca ZM 224832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C22H31BrClN7O2/c1-22(2)5-4-12-13(17(32)15(23)10-14(12)22)11-27-6-8-31(3)9-7-28-21(33)16-19(25)30-20(26)18(24)29-16/h10,27,32H,4-9,11H2,1-3H3,(H,28,33)(H4,25,26,30)
INCHIAUX=MHIZNYQKJOLUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215828
SCANS=4345
44.049931	1045.790039
44.056446	41.743103
58.066177	325.32959
75.09095	52.691673
99.092041	240.904358
101.071014	90.829453
101.106277	313.052368
113.107735	121.752571
116.000404	76.239151
127.086388	147.517365
131.083588	63.267895
143.010544	184.163788
145.008987	53.586781
145.100113	75.195969
146.109314	106.767387
159.082138	113.150436
161.021027	61.613045
170.023132	547.350708
171.006653	2293.421631
172.00206	31.574818
173.00444	539.937012
174.105408	209.183289
187.719925	32.985088
189.015717	135.562012
214.037613	82.453064
214.048767	20420.472656
214.064529	225.537155
214.077332	103.965942
215.225662	24.869377
216.045959	4751.728027
216.072113	77.996704
228.063919	254.073013
238.000458	45.250061
239.99736	68.71431
245.091385	3132.194092
247.088181	829.36145
247.094177	54.65398
253.022125	4010.211182
255.020111	2934.877441
255.031189	44.442204
271.106384	2939.207275
271.120056	95.450966
272.100861	55.171585
273.103668	790.727722
288.133514	6770.360352
290.115875	50.097519
290.130096	1955.11731
290.142456	140.782944
296.064117	1556.433105
298.062866	1316.958008
300.132629	107.911812
327.108887	134.656387
457.693756	25.780691
469.061279	52.298264
540.148193	1339.153809
540.174011	33.48267
541.13385	32.981194
542.147278	1768.96106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215829
PEPMASS=472.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seganserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
INCHI=InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3
INCHIAUX=ZGUPMFYFHHSNFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215829
SCANS=4346
51.023251	221.308197
65.040321	91.795784
69.03466	27.650928
78.033928	7004.946777
78.04174	337.89389
78.519592	15.427878
79.043823	48.327808
93.034477	42.199661
95.056168	61.862492
96.044609	955.682129
109.044106	210.261063
118.062859	27.794209
118.904091	34.075871
118.994385	38.88842
119.035942	18.141945
119.060448	28057.691406
119.071198	210.87616
119.487091	14.851578
119.703995	13.201511
119.813179	19.905485
119.86512	15.530419
119.968819	23.490143
119.979454	22.659796
120.057236	34.735142
120.077217	105.310997
120.104103	15.066377
120.914406	14.232656
121.039642	1572.918335
121.049797	80.343239
121.07592	138.912003
122.03627	45.865883
123.060051	81.955009
130.062973	42.651226
131.061142	37.122078
142.065506	59.914799
144.069199	65.129524
145.075806	694.702148
157.076904	55.785919
159.092102	1970.015015
159.099762	45.261551
160.162689	21.806864
186.942627	33.902569
186.980606	22.145458
187.022903	14.42609
187.052078	20.57283
187.073822	121.832695
187.086456	78240.492188
187.096848	42.000908
187.103409	969.426025
187.189896	58.448784
187.354675	30.345741
187.482742	69.364082
187.492081	57.257225
187.564529	32.54834
187.809845	14.498528
187.858276	11.605643
187.91452	25.308081
188.006577	26.131149
188.030121	19.690485
188.07933	171.697372
188.11644	61.037949
188.155457	10.013771
188.174637	12.213449
188.200455	16.232077
188.220306	21.451244
188.23497	16.942923
188.285828	23.819075
188.337952	14.148142
188.352646	15.259481
188.359772	15.910248
188.445282	15.08752
188.503067	16.310446
188.702637	29.127562
255.097626	66.05365
286.137482	91.490486
298.138489	51.180191
472.219055	2476.931396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215830
PEPMASS=457.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dilmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1
INCHI=InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
INCHIAUX=ORVNHOYNEHYKJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215830
SCANS=4347
57.032734	80.82
81.044456	82.190697
106.030693	69.764862
127.037025	36.738163
128.031982	97.367073
136.054916	110.042831
147.056305	51.70512
155.04361	94.487717
184.05481	70.457619
200.059616	53.147392
206.039795	190.577301
210.058762	56.325932
211.066559	77.262833
231.038116	141.694321
340.103546	57.319031
366.080566	112.854927
381.09494	36.674919
382.099945	58.947956
383.112305	4204.741211
383.144958	14.237597
384.986053	28.036329
393.099213	84.637894
395.112305	6776.817383
395.127075	247.02037
395.16272	23.797539
398.084778	14.195079
401.118896	52.418613
407.11084	198.161133
409.12854	1798.872437
419.129944	45.468231
421.127777	3748.019287
422.128448	47.377213
438.999664	23.844519
439.138306	12155.987305
439.159515	86.575363
439.207001	28.024368
457.129364	50.09811
457.148041	7201.932129
457.186432	113.817352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215831
PEPMASS=469.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H33ClO5S/c1-22-8-6-15(26)10-14(22)4-5-16-17-7-9-24(19(28)12-25,30-20(29)13-31-3)23(17,2)11-18(27)21(16)22/h10,16-18,21,27H,4-9,11-13H2,1-3H3
INCHIAUX=QVQZENCUDOOMAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215831
SCANS=4348
43.017963	526.358459
48.983738	401.108124
55.018158	164.305817
55.053791	186.792236
57.034218	149.209167
61.010647	2881.035645
67.054466	567.850647
69.034187	126.976593
69.070297	283.385559
76.978554	679.507874
77.038635	395.925232
77.042557	138.876053
79.0541	1032.853394
81.06971	740.202576
83.048912	806.651733
91.05397	1706.003784
93.011017	328.076691
93.070259	1556.127686
95.085533	790.642029
97.065117	2317.257324
99.042503	272.920135
105.070091	1951.84436
107.048882	397.112366
107.085213	773.663757
109.064789	1122.504761
109.100693	104.868187
111.080795	196.081772
115.054222	328.475983
117.069832	768.529175
119.085243	1162.90979
121.064713	14299.145508
121.101448	168.250595
123.080765	2602.21582
128.061493	438.214172
129.06987	1255.530029
131.085327	2062.900391
133.064316	192.902496
133.100372	713.208801
135.080322	943.355591
135.116318	158.002884
137.095535	357.488312
141.06926	379.670288
143.085327	1839.01062
144.056686	139.231735
145.100769	2077.428711
147.080719	799.43158
147.116776	1656.53772
149.095856	221.998871
153.045578	116.595284
153.070175	128.691742
154.077499	316.131348
155.08461	628.517334
157.040573	133.522064
157.064346	116.005882
157.101425	1047.653076
159.079117	458.529236
159.117218	358.792572
161.096771	511.90094
163.11203	829.796875
167.084747	536.81189
169.042068	256.442657
169.100647	2298.912598
171.056931	113.402367
171.080566	338.448242
172.124557	355.456238
173.095657	625.638977
175.112534	255.945831
179.061966	292.517242
179.084122	254.210953
181.101089	385.844086
183.115494	621.626282
185.095764	421.076172
185.130646	205.482574
187.110611	325.334442
189.126099	106.820473
193.043762	97.204544
193.101807	177.45607
195.057709	229.21489
195.116989	451.407196
197.095001	152.573959
197.133469	210.748749
199.111771	106.065323
199.149261	177.385742
201.129044	151.141693
203.063263	304.01355
205.077271	412.48056
207.076675	94.312515
207.117981	537.349243
209.07048	116.251755
209.133347	676.247803
211.089493	258.166321
211.111572	241.252686
213.126434	157.037064
215.142456	171.553665
217.078156	150.571487
220.12262	112.930023
221.072128	904.120117
221.131516	194.158951
223.06868	122.315025
223.088455	382.483826
225.086136	113.548553
225.104324	177.030167
225.124283	345.852905
225.164169	231.586227
227.142654	293.257538
231.115051	153.515488
235.086533	163.686249
235.112289	124.42614
235.149994	112.522148
239.143631	299.525848
242.163467	143.091415
247.14978	122.013382
249.104919	191.001556
249.127838	102.559517
249.163803	699.28009
251.144073	200.855881
253.158676	1245.714111
258.140167	96.46096
260.155762	175.145004
263.139374	120.176582
263.181061	372.887268
266.16272	152.265656
267.174133	1677.285034
268.181702	3875.043701
269.10675	170.394852
273.162567	619.66394
275.120209	149.015701
278.169403	205.348785
281.152252	380.981262
281.188507	317.130798
285.142212	191.879684
286.193085	93.048103
287.121704	644.069885
291.174316	1501.066162
292.181946	92.451584
296.177826	362.793152
299.119598	129.632217
299.156372	130.641479
301.139008	105.361137
303.150726	559.416382
309.139526	372.755432
309.185242	425.468964
317.131439	99.866463
317.1651	114.429871
319.145508	125.413925
327.145111	266.480103
327.15271	637.772278
330.139587	241.163605
345.162018	1546.598145
363.175659	182.05513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215832
PEPMASS=411.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teopranitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
INCHI=InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3
INCHIAUX=XTEGRRHNMFDROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215832
SCANS=4349
41.03857	193.29657
56.049515	1367.411377
58.06538	1871.501953
69.033501	5874.525391
69.043274	252.338715
82.065079	275.855255
83.061211	145.414612
84.044502	372.265625
95.047722	267.753326
97.041199	93.512299
108.058151	159.147583
109.063431	374.122986
109.07618	914.649414
109.086197	177.806747
122.070595	299.808868
124.050369	613.565735
126.066071	672.151794
136.050659	130.416031
136.08725	1301.395996
137.072433	301.515839
148.085251	182.490524
163.100998	72.511597
164.081451	612.21875
177.113205	146.973358
180.064987	415.632202
181.071609	2372.209961
181.108307	1874.307129
193.071625	1582.62793
207.085556	401.642334
208.086594	111.780746
208.095306	1069.690796
220.095032	514.374573
221.103561	17177.365234
221.119171	189.68306
222.422485	19.195362
222.432266	23.487701
236.114166	306.078033
238.130173	22257.972656
238.155426	109.853828
239.159973	95.609276
239.31485	18.706955
240.122192	21.536896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215833
PEPMASS=433.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teopranitol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
INCHI=InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3
INCHIAUX=XTEGRRHNMFDROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215833
SCANS=4350
140.997635	25.763763
202.04451	70.582039
328.136627	122.725639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215834
PEPMASS=300.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145096-30-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1
INCHI=InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
INCHIAUX=IONAQTGMWFXHIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215834
SCANS=4351
74.00602	76.373932
80.049057	272.836365
81.069336	71.485611
91.055679	74.156097
93.058174	256.042389
93.070831	92.490074
103.054153	76.160759
106.065308	91.061928
117.057091	86.432999
119.07251	143.703964
125.042664	317.392273
135.026077	79.288879
139.045807	27.686598
143.070404	103.259209
147.068192	137.385025
149.032379	59.83234
152.052292	1032.321167
155.072876	53.537083
164.016998	72.243088
165.04924	92.056412
167.074142	67.605232
172.02002	37.54615
172.076126	58.892365
174.034302	30.984184
178.033066	67.956955
178.049438	22.87681
179.039978	164.68367
180.048126	759.148193
180.080185	155.209518
193.079636	181.881226
204.04425	164.442413
207.059555	239.762329
208.066193	519.208008
211.08667	65.093208
214.067307	172.949417
216.047943	126.043488
221.074463	5239.969238
221.084122	76.057785
223.069626	64.605652
225.101608	123.346817
231.061615	67.878258
232.077011	55.242481
242.063461	338.374725
244.063263	163.481003
259.09082	612.913208
268.091339	91.884758
270.072968	231.513351
273.10733	83.874077
283.093719	162.840958
284.086548	1193.905762
300.116943	6416.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215835
PEPMASS=390.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balofloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
INCHI=InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
INCHIAUX=MGQLHRYJBWGORO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215835
SCANS=4352
55.055134	178.761856
67.054298	153.632324
68.048378	45.777481
80.050629	27.133036
150.057312	101.052193
163.040939	39.058056
178.053894	84.334465
179.038208	43.61932
190.066635	47.457905
200.049942	58.659359
202.051987	24.272806
214.054123	43.562767
214.068176	64.538193
215.051254	33.139099
215.061996	119.223961
216.106827	93.844673
217.079071	203.426422
219.054398	80.867905
219.068314	69.028702
219.090714	57.434147
229.077362	143.44043
231.093964	182.057953
241.076752	28.822966
243.091644	150.22847
244.100708	822.885315
246.043945	38.144878
251.119446	152.657288
257.06897	248.087952
257.107666	931.079163
259.08609	404.558105
261.103607	251.184006
270.116699	54.084579
271.086609	129.417114
271.124084	670.473206
272.0961	132.291
272.124512	61.061806
274.109741	70.309975
283.124603	783.452881
285.104065	317.130798
287.082825	210.737473
287.120636	76.145157
299.118225	138.560272
299.121796	243.101395
299.1297	61.250069
300.12735	1370.347534
300.138336	64.57328
305.094849	92.742645
315.150238	2255.416992
352.165436	47.391003
359.142059	1504.525024
372.173981	50.627167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215836
PEPMASS=316.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tok-8801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21
INCHI=InChI=1S/C17H21N3OS/c1-12-14(22-16-19-17(2,3)11-20(12)16)15(21)18-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,18,21)
INCHIAUX=RJPFPRVTDMWNTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215836
SCANS=4353
39.024109	211.338043
41.037685	44.66486
42.034035	169.097336
43.054798	114.363487
44.050175	80.344131
44.979244	171.589279
53.038536	397.123444
54.999523	21.922068
55.054222	5694.737793
55.061924	70.263657
59.990757	204.446884
67.054382	98.998634
68.049355	421.59314
69.06884	195.494293
69.987984	36.857059
70.065216	1295.730835
70.994644	907.438782
71.990616	266.457397
72.003288	464.558441
72.080322	118.290733
77.016693	288.24649
77.038048	960.292358
79.054214	996.594238
80.049622	259.192474
81.044395	140.13089
81.057533	298.070892
81.070496	423.439301
84.080467	127.740837
85.01281	122.20919
86.005516	648.444702
89.041115	399.763641
91.05397	1153.296631
93.056892	348.353394
93.069763	1596.652466
93.078926	79.278114
95.052353	62.891464
95.072716	858.549133
95.990349	816.451355
97.009979	119.574142
97.075768	2050.410156
98.007774	223.763519
99.025711	282.059937
99.090927	324.749359
100.021835	2810.011475
100.03347	18.212933
103.054092	425.337616
105.070183	4757.083496
105.081985	13.568453
106.065193	213.037201
107.072807	420.919739
108.074326	31.943165
108.080765	1108.431641
109.076096	241.303711
110.004272	80.603203
110.09761	413.545746
111.02581	170.544098
112.009132	883.150879
113.016785	2511.820557
113.02359	76.476501
113.030289	354.32132
114.002136	351.999695
114.024559	5273.609375
114.036407	715.397522
115.026993	40.134998
115.056442	22.181978
116.018303	79.658913
117.070801	310.168488
119.059517	97.090942
120.081985	215.765396
121.076927	89.07061
123.091599	269.28006
125.016815	1906.234253
125.042778	214.647949
126.000275	428.51474
126.010612	91.85675
126.037155	328.780731
127.0326	690.468384
127.04541	128.078705
127.053368	131.806473
127.058212	438.814789
128.052933	225.955139
130.069016	80.937904
133.077118	746.902161
135.090622	666.257874
137.028122	111.394203
139.034103	79.171623
140.003662	398.117126
140.016418	55.070305
140.053177	432.533356
141.01178	10098.388672
141.021698	58.271511
142.066223	138.803452
142.073837	12.832131
143.008255	140.849976
143.027145	113.787476
150.038177	59.511494
151.034073	92.846565
152.043823	163.947449
153.047302	434.551636
157.030716	1146.773804
165.045441	68.300377
167.054886	68.647369
167.063553	3716.493164
167.070053	232.254013
168.066101	45.948597
169.079605	8416.708984
169.091049	145.448486
170.066284	35.680664
171.076126	115.870964
181.041595	107.757133
181.078262	119.054039
195.058853	5049.552734
195.07341	28.640057
197.05426	166.357941
197.10025	92.023811
210.06871	49.294056
212.08577	356.830841
243.057114	58.953568
247.087296	98.024437
260.085785	186.017715
262.099213	103.161118
316.148224	20512.005859
316.165527	49.681736
316.281952	14.345104
316.3909	34.872753
317.108337	13.568453
317.169861	51.256054
317.547943	19.108288
318.139313	24.141064
318.256073	30.989304
318.318085	25.809385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215837
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215837
SCANS=4354
43.018566	218.425201
44.050289	129.123825
45.033726	392.067902
54.034695	65.431602
56.049435	5245.371582
56.056305	218.22905
57.033092	104.782478
60.045197	111.178253
70.065483	131.072388
74.060913	168.507919
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80.049522	70.176407
84.043953	245.043854
86.060608	57.517612
89.038483	139.587921
91.05529	75.108635
95.029358	36.603138
96.038826	61.888245
97.044792	170.909637
98.059753	347.744446
103.055038	99.722839
106.064659	87.786156
108.03643	81.216805
109.032211	93.443512
109.044693	299.865723
111.047523	490.354675
111.058723	43.184795
115.053795	325.859894
116.049316	630.140015
116.072701	77.072739
122.042274	153.104065
123.036682	49.720913
123.048241	520.922974
123.059509	99.356422
124.056427	982.007385
125.050453	304.737305
126.072327	79.103104
128.049011	229.271347
130.06398	407.5242
132.063629	53.366478
133.078278	116.469788
134.040085	150.658569
135.047791	2953.555664
135.059479	117.81414
137.050659	674.046326
137.073578	96.965561
138.064545	182.766541
138.072495	223.601562
139.06839	441.357513
140.052063	23.64889
141.059418	67.559235
142.064545	172.673752
143.059692	344.838623
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146.039612	200.073166
146.050186	108.161568
147.091125	148.927612
148.046402	57.634457
148.055725	5473.958008
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153.097046	79.384521
154.039597	54.429077
154.065689	54.537468
155.063187	87.157265
156.06868	245.077103
157.075348	257.197479
159.09285	59.017662
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162.070938	952.387878
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174.058609	1442.856689
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202.091553	104.719421
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208.11261	103.097519
208.123077	167.405502
209.107971	1522.784302
215.117004	774.387634
217.114441	525.106567
221.110779	369.068359
222.103958	421.636536
222.119919	33.394848
223.087082	263.679443
223.124069	457.71225
225.091431	76.672348
228.111877	73.450684
232.125702	40.202778
234.103989	79.205048
235.124329	3844.338623
235.14502	77.596985
236.119629	98.225807
238.09845	188.26149
238.107956	55.516048
241.099075	1442.327148
244.14064	90.052406
249.12648	327.45282
250.097046	327.980499
252.115601	933.557434
252.150391	46.369167
253.096832	150.795898
276.136078	62.053318
276.151306	102.291138
278.128571	503.203613
279.114197	108.772804
294.161377	1010.445251
296.140503	3532.802734
297.126617	129.578079
338.151703	3294.988037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215838
PEPMASS=439.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
INCHI=InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
INCHIAUX=NXOACBKUEYYEQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215838
SCANS=4355
78.034508	71.196091
92.048279	62.527668
94.064659	165.596207
113.023613	114.489182
119.059776	104.953438
121.075943	2457.222412
133.076035	943.00885
144.043793	282.618225
147.065033	49.095806
167.035294	41.033318
176.070129	379.352173
190.051437	454.703888
197.289429	12.103749
204.092026	34.627987
211.111282	178.123169
212.117676	292.735718
244.060501	963.869995
264.113617	81.384117
276.087585	359.564758
315.044159	46.692814
396.151794	52.61924
457.211884	229.266342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215839
PEPMASS=408.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seltorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1
INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215839
SCANS=4356
82.008194	52.002762
107.02935	2402.782227
108.024437	8515.080078
108.0364	190.189606
109.022186	53.429672
110.040695	62.669044
126.034264	147.688293
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135.035126	190.461639
136.019455	3065.082275
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150.100525	241.4785
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191.53743	17.20203
191.737122	21.955185
192.056213	81.368309
192.227097	31.403976
408.194702	3458.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215840
PEPMASS=415.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215840
SCANS=4357
39.024845	83.801666
41.039268	318.739471
42.034161	82.736763
55.018242	231.233383
58.993916	71.025246
65.039017	356.640381
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84.043747	76.760468
87.025764	267.441895
88.021355	79.295822
91.054565	146.07399
93.032837	513.062744
94.043083	87.849457
94.064384	110.871758
96.080902	1798.925171
100.02182	121.78112
102.03627	185.851959
102.046898	93.655502
103.053299	506.259369
105.069572	635.173645
107.048759	84.224846
109.027969	972.994812
111.044258	177.516006
114.03653	656.90509
115.05497	295.042206
119.049431	157.269669
121.03933	581.708618
128.052399	799.092041
129.051315	79.434708
129.060669	13028.657227
130.057053	60.983173
130.069977	104.53196
131.056335	374.052979
141.002335	69.433418
143.04985	107.118416
144.048706	63.057526
144.056976	1058.421143
156.995224	615.301025
158.990082	54.0816
160.048569	78.027992
209.025314	139.74736
225.022064	2411.30127
354.08255	156.097031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215841
PEPMASS=437.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215841
SCANS=4358
27.152527	11.0
77.036758	102.0
92.600204	11.0
93.03447	114.0
115.053818	114.0
115.065605	11.0
129.059525	123.0
144.057877	31.0
201.075333	77.0
209.027496	66.0
225.019699	92.0
227.026733	49.0
303.114258	70.0
400.794952	11.0
437.086548	63.0
514.373291	11.0
1022.450684	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215842
PEPMASS=381.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215842
SCANS=4359
77.038437	186.129059
119.048264	68.440163
122.034569	145.553345
134.034653	35.542736
150.030518	470.44162
163.060562	58.735989
165.05452	3223.356934
165.07309	79.859947
176.072815	59.608711
205.098312	42.573772
222.076401	360.717377
224.077499	52.265324
225.080688	107.461021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215843
PEPMASS=403.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215843
SCANS=4360
165.054413	93.761391
182.022766	54.089741
187.087143	41.086018
227.07756	51.302147
244.056702	194.498184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215844
PEPMASS=381.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mifobate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215844
SCANS=4361
45.032955	209.049728
46.967991	69.449463
62.999378	3776.614746
63.008926	30.889988
78.995346	59.859898
81.009842	208.329712
91.054115	543.863953
92.98246	26.532606
93.010056	21044.580078
93.017647	88.324654
93.522774	20.704319
109.006042	85.509705
111.019867	148.80925
125.015129	2252.650635
125.03051	59.262657
127.012405	645.429504
139.031769	260.442505
155.025406	1567.441406
157.022919	283.536224
215.046829	159.584778
229.023682	37.05378
229.060699	83.695435
233.013092	583.669312
235.006775	104.730782
245.056915	121.007683
287.022705	337.458374
289.014832	29.070795
323.041748	261.797791
323.056152	97.921524
381.006439	371.318024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215845
PEPMASS=359.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mifobate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215845
SCANS=4362
44.988842	136.648193
45.033508	506.108185
46.968304	749.870117
62.99947	9738.978516
63.006554	186.895096
63.654884	14.961644
63.671673	24.978828
64.979622	63.941113
65.039566	30.261539
81.010452	263.36673
90.045731	58.756462
91.053963	643.209961
92.966988	26.949116
92.98214	27.611494
92.990547	51.101456
93.009979	45941.980469
93.020569	314.486908
93.287865	15.2198
93.713409	20.794704
94.173798	15.209385
105.068771	116.449249
111.021217	592.806702
120.056564	35.531864
125.014999	5647.673828
125.029099	46.525745
127.012924	428.798615
138.995438	113.750519
139.030487	382.700134
141.028763	89.101875
141.046356	65.982315
155.025314	2355.919922
157.021606	198.048035
200.987442	86.273094
233.012497	2763.435059
233.027191	88.151741
235.010178	461.316071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215846
PEPMASS=459.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215846
SCANS=4363
112.073784	54.913517
143.080276	22.832878
202.084335	38.191742
262.181061	28.687473
288.095306	87.068527
331.163025	21.254026
374.169189	1182.511841
441.247894	907.247253
459.24707	16.632076
459.262634	116.582954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215847
PEPMASS=437.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215847
SCANS=4364
39.023392	103.453011
41.038982	70.033447
55.055202	161.083313
67.054283	249.414337
69.033379	463.041687
69.069824	1302.803101
70.064758	258.640472
71.049355	53.940773
72.081711	505.911255
77.038307	47.346745
79.054199	627.714111
81.06974	394.230133
83.050026	139.705795
84.081024	510.377197
86.059647	122.796402
86.064026	53.648617
86.096321	1441.259033
86.738586	11.311554
91.054184	300.874084
93.070282	1179.560425
95.085648	285.077362
96.044296	58.583191
98.05909	136.140854
98.09613	110.094704
100.075882	301.77594
105.06971	227.212448
107.048935	130.415695
107.085831	211.613083
109.064056	56.044693
109.100143	60.507473
112.063026	47.072693
112.075424	1120.087402
119.087944	59.433952
121.065399	41.222626
121.101402	1457.373901
123.116821	123.239738
124.038315	169.843292
125.072441	52.579094
126.054695	18.405493
127.086502	239.696396
131.085251	919.710571
131.098587	106.92498
134.114319	26.971203
136.112305	136.713348
140.106171	69.970047
143.081207	2253.870361
143.08844	245.683609
149.095474	1137.602051
150.205963	48.705826
151.104431	31.196049
151.111023	385.832245
154.121231	371.204834
155.079712	123.402344
166.121689	212.263077
180.102615	398.73053
182.100983	68.810814
182.120071	47.573925
210.115067	141.142609
234.184982	337.129211
262.180756	8660.175781
263.177368	70.563812
263.206238	17.329313
264.304413	20.079575
291.169037	173.027878
352.185791	414.954468
404.254608	6625.939453
405.277374	139.933517
406.39798	14.76307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215848
PEPMASS=301.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL36190 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H15F3N2O2/c15-14(16,17)10-5-3-4-9(8-10)12(20)19-11-6-1-2-7-18-13(11)21/h3-5,8,11H,1-2,6-7H2,(H,18,21)(H,19,20)
INCHIAUX=FYRIJDZRGMARMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215848
SCANS=4365
39.023079	52.520947
42.03339	55.352474
55.054989	123.086693
56.049385	281.814667
69.069046	96.096519
84.080734	2794.063721
84.092491	34.614586
84.760292	13.464497
85.076401	20.83544
94.064407	53.182533
112.075241	139.080994
145.025452	2065.668457
163.036301	39.979042
172.036041	245.472244
173.020966	2096.832275
217.080154	50.791508
283.104553	176.469971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215849
PEPMASS=370.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215849
SCANS=4366
42.034161	107.397507
44.049488	46.364552
55.053982	39.674686
56.049744	1172.37207
57.034733	130.007614
68.049828	168.7686
82.028481	42.361446
82.065338	123.099564
83.073051	231.310959
84.044235	577.110962
84.080681	234.692184
109.045074	55.508148
113.033363	89.464897
120.011169	45.572487
121.044662	42.956585
123.060875	63.363972
127.04985	59.463444
135.06044	130.576981
163.017334	59.55378
178.100723	155.439758
180.112854	21.380453
180.118591	1339.436157
191.010727	221.355621
191.017075	44.932079
192.119659	54.770035
299.122955	13.598727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215851
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215851
SCANS=4368
41.0387	103.881821
42.034496	116.976738
55.054523	536.450012
56.049744	255.616135
67.017578	490.892517
69.054298	41.825298
70.065536	760.661926
71.049965	62.645226
72.082077	317.100372
73.065041	392.21283
74.060677	264.174011
77.038277	192.584244
79.054253	259.79068
84.080772	7140.765625
84.09182	59.224327
86.061714	91.977203
96.080513	665.302429
96.087402	20.685442
98.096672	212.581223
99.043297	19.734116
102.091347	423.164917
105.04435	21.360279
105.069466	775.465881
107.049088	877.521057
107.058556	75.130295
110.096672	4440.012207
110.105598	167.756866
111.092598	48.9772
112.112358	268.704376
128.107178	2185.281982
133.064911	1714.34082
146.117325	262.494507
150.088547	87.83654
151.072876	21.134872
168.101746	677.140808
171.097885	53.909084
196.073883	54.825161
204.138931	433.663818
208.075363	33.092384
209.08342	60.442417
210.091446	142.040024
222.149109	7226.036621
222.16922	16.844065
223.1474	109.589027
226.081131	27.441574
226.086823	290.010864
239.078827	56.506069
240.159241	12800.849609
240.176056	37.315857
241.253891	15.417028
241.619049	11.897613
241.971695	10.926307
242.15979	75.813316
254.07724	50.114285
255.07579	92.454529
255.086807	30.900423
267.089966	165.130447
268.09549	170.251862
269.104675	557.882141
283.070953	408.020081
298.094177	340.294769
301.082397	580.383728
313.08255	15.876282
315.043793	38.809528
315.085907	17.32218
315.097717	23995.904297
315.114929	21.636675
315.120361	78.942459
316.120026	73.296547
316.811951	18.05839
317.108215	103.359703
522.226135	24.653324
554.247009	257.091644
554.257874	32.765083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215852
PEPMASS=541.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Romidepsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)
INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215852
SCANS=4369
55.016804	14.05746
55.054688	273.032227
56.050457	70.465591
67.055092	18.787868
69.068596	38.350262
70.065292	72.386993
72.080811	2185.831787
72.088272	16.921352
74.005295	249.325851
74.011345	16.265076
75.012924	67.896324
77.038567	82.597733
78.966934	34.954212
79.054573	623.925964
79.061256	34.973118
81.069405	225.965408
82.06485	147.317764
84.043335	48.521084
86.007126	42.113155
95.046417	10.385274
96.081551	83.740349
97.011429	233.158279
97.052628	21.283562
97.076065	33.886486
98.060059	356.527313
99.025787	195.689636
99.032043	25.746222
102.001648	39.075462
104.982964	132.428543
105.977982	134.009949
107.049316	1324.944946
107.060791	27.393044
111.025352	215.122864
112.041	51.034088
113.041275	132.582016
114.998764	40.678562
118.08609	27.740824
120.080673	45.426613
121.010368	71.251938
124.075226	57.717251
125.071251	97.152077
127.120682	29.325926
128.053192	149.962067
129.046722	57.572559
136.07431	29.034058
137.04364	29.252703
138.056747	19.492498
139.020767	94.719223
141.037094	357.444
141.055344	11.333547
141.10202	31.597191
142.029938	22.479532
145.013611	193.05275
151.051453	46.675259
153.06636	275.46875
155.116989	91.689896
156.047318	71.853455
167.082657	36.423599
171.029648	25.900179
172.024643	120.732719
173.007339	127.553291
173.013	64.103516
178.1185	35.727448
178.12326	418.509705
179.117065	88.392281
180.138474	473.840332
185.036819	204.466049
195.076385	47.058022
201.123856	60.397133
206.116425	491.44165
207.115311	42.605267
207.126221	42.396633
210.094696	116.758011
212.103638	32.229744
212.110657	290.917389
214.035858	31.455643
222.125412	58.212555
227.051514	22.616381
233.04277	30.099731
238.092117	17.257299
239.087021	47.621975
240.105057	331.976044
244.073898	10.362664
244.082748	716.128723
245.077316	25.574425
245.095093	13.231
246.078873	144.929443
250.117218	116.587463
268.081696	33.471558
272.078827	230.836563
273.074127	25.397305
274.07486	62.954227
278.104828	30.728142
278.113831	436.651886
279.401459	11.148457
285.1091	223.856354
286.118073	21.869396
310.087463	188.327087
313.103485	285.985901
315.097015	40.469936
325.059113	28.392408
325.070953	29.782757
341.097473	86.72319
341.173553	10.464037
396.144135	147.468552
406.125397	57.300201
424.134003	105.53611
424.141571	24.457592
427.13385	45.667503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215853
PEPMASS=563.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Romidepsin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)
INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215853
SCANS=4370
354.173706	74.878487
464.128357	223.471298
563.195435	156.587677
563.213867	100.140472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215854
PEPMASS=436.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215854
SCANS=4371
43.018024	174.476593
53.038651	100.980751
87.027222	598.150269
110.99868	101.709877
114.037331	2602.02124
138.011276	51.721962
139.005722	58.065971
142.029526	117.221352
150.009491	290.313599
152.024658	127.261398
160.042557	1794.01416
162.010391	73.774818
162.035645	49.123085
164.025269	770.052307
166.023026	173.955444
178.005585	1351.513672
180.000595	51.640617
206.036469	548.663879
208.037338	45.805378
220.019287	33.116241
222.031082	375.126099
233.049606	27.30587
277.037842	881.920532
279.031464	68.580048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215855
PEPMASS=458.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215855
SCANS=4372
99.104309	35.903954
182.024765	118.040993
206.154648	27.859085
299.018005	62.046043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215856
PEPMASS=474.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110283-79-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
INCHIAUX=CMHQDSBIBSKHFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215856
SCANS=4373
45.033737	53.535709
55.054432	76.909996
56.049244	57.20425
65.01944	49.798695
67.05468	75.949425
72.044579	46.53989
80.050705	64.30056
93.03196	25.592583
108.079498	44.088905
124.040726	61.127151
124.075645	252.709091
126.054306	64.433998
140.070511	565.776367
152.07016	218.357788
154.086029	81.061356
165.07019	2321.339844
165.091614	30.40365
168.065308	75.197182
170.080872	1833.401733
214.059433	1114.455811
233.057266	171.226578
234.065445	2014.749268
234.080719	15.559138
263.044342	95.587364
263.048157	278.802856
283.053741	5598.683105
301.044342	375.648834
301.05014	60.390369
302.824463	14.75493
302.994751	22.816763
303.02887	41.14275
303.038208	55.14259
303.06015	44721.890625
303.081787	364.056091
303.273926	13.964076
303.562866	18.05868
304.049561	36.253891
304.090149	48.882271
304.109131	22.652636
304.270203	15.232861
304.338165	13.911098
304.388153	14.342958
304.401825	11.064843
304.511444	13.808799
304.691315	16.779264
305.020386	16.290911
305.59671	13.695414
474.158081	18.295519
475.15741	29.710068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215857
PEPMASS=378.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-782443 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1
INCHI=InChI=1S/C21H16FN3OS/c1-12-17(8-9-18(23-12)14-3-5-15(22)6-4-14)21(26)25-16-7-10-20-19(11-16)24-13(2)27-20/h3-11H,1-2H3,(H,25,26)
INCHIAUX=QBATWTOFDFHEDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215857
SCANS=4374
65.038437	120.0
66.033981	186.0
68.856003	11.0
92.049377	85.0
95.856606	20.0
97.010262	105.0
104.054657	93.0
109.042732	85.0
110.162468	11.0
118.027672	130.0
121.754158	11.0
122.036804	102.0
122.05069	109.0
124.017502	115.0
124.024498	11.0
133.045502	54.0
134.398575	31.0
139.054932	246.0
146.051605	87.0
153.059799	87.0
159.059952	1279.461548
159.071289	130.0
161.848618	12.0
163.033646	94.0
165.048172	650.0
166.031326	117.0
166.063705	90.0
168.081589	103.0
185.062027	284.0
186.070724	920.0
187.194763	49.0
187.958389	24.0
188.087616	107.0
190.731155	13.0
191.024078	133.0
214.066193	1973.211914
214.936203	11.0
235.271683	11.0
251.044281	90.0
293.11087	116.0
378.084778	42.0
378.106781	1602.758667
380.093872	103.0
381.046753	32.0
381.252197	112.0
577.389465	11.0
735.895081	11.0
767.186768	12.0
1000.910156	12.0
1112.958862	11.0
1203.662354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215858
PEPMASS=417.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanifibranor [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2
INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215858
SCANS=4375
107.083618	99.184654
181.089096	71.658928
230.082504	300.152527
258.112823	1050.026245
369.183105	1442.13269
397.178772	320.857452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215859
PEPMASS=435.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanifibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2
INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215859
SCANS=4376
130.065735	238.918655
134.005356	1055.368286
135.013214	2381.516846
137.009384	97.43364
143.072784	316.100922
152.017563	200.974304
155.073578	113.634865
162.010437	213.998779
164.02507	1599.721436
166.023499	205.215286
177.032623	574.318054
178.042068	1979.028442
179.031982	82.377983
180.03685	151.905807
190.039154	169.201218
191.047348	489.508728
193.047745	212.192657
197.96698	225.483795
197.978317	105.532112
218.036224	99.549232
219.043167	672.930786
221.040527	130.10704
236.045624	87.544952
237.055481	1770.323364
239.049026	256.234253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215860
PEPMASS=499.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215860
SCANS=4377
37.008812	77.357895
39.02314	1374.212402
39.02689	159.121552
41.038868	2358.588379
43.018169	4475.261719
43.025154	12.471285
43.054585	89.34938
69.069901	8492.326172
71.083946	130.204285
91.053864	197.078323
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107.050255	521.74884
109.063499	160.777145
111.04406	1415.351929
115.056534	88.63813
119.049896	208.828903
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123.0439	2024.657349
131.050064	284.248352
131.086899	62.613155
133.065552	110.221291
135.043365	339.235718
135.081116	130.459152
137.059921	3126.227783
145.066269	95.144249
147.043564	620.753418
149.05954	2302.198975
151.075012	1200.216553
153.053421	779.885071
153.091019	1559.221924
161.060318	747.23999
163.074127	194.173233
165.054703	2015.347168
165.091095	3566.891846
175.075546	624.718262
177.091431	914.277161
179.070511	1737.59314
179.10672	2191.327393
189.090973	1178.040039
189.10051	68.956154
191.070831	922.049561
191.108185	213.62561
193.086792	1575.260132
193.120895	83.634148
195.101334	7368.099609
195.119415	83.933968
203.068558	82.6353
207.063004	144.0672
207.101517	3013.897461
217.12207	663.40741
219.065536	443.794556
219.130371	105.044647
219.13884	474.242981
221.080414	332.706909
221.117752	491.44397
221.153336	6064.784668
222.215439	36.155338
237.0755	7899.50293
237.090683	43.119694
245.153534	179.440918
249.074585	462.070374
263.127411	546.493042
263.163849	2844.310791
305.137665	138.026596
305.147186	170.162262
393.205902	238.918915
457.225922	272.656799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215861
PEPMASS=537.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215861
SCANS=4378
38.963795	498.0
72.548141	11.0
258.108368	11.0
266.348511	11.0
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665.944275	11.0
673.455383	11.0
771.03717	11.0
1107.453613	11.0
1242.018677	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215863
PEPMASS=561.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deferoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
INCHI=InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
INCHIAUX=UBQYURCVBFRUQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215863
SCANS=4380
43.011093	28.576935
84.07972	651.244385
87.098717	42.823849
88.039612	60.538754
100.039375	128.13501
102.090981	618.764099
112.038582	82.241531
144.102066	379.507751
183.118347	32.545227
201.123459	492.142548
243.133698	647.93811
319.232635	127.790924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215864
PEPMASS=349.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enalaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=LZFZMUMEGBBDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215864
SCANS=4381
44.044582	210.803879
56.046371	2542.630859
65.035736	67.775391
70.062904	1188.213623
90.995445	11.846418
91.053238	9134.368164
91.061996	62.231754
91.065285	112.019875
102.05481	2676.557129
109.0644	124.656387
115.05249	153.261536
116.070312	702.599426
117.069618	5679.852051
117.076927	70.14444
117.083961	30.054918
131.087219	46.318462
134.09668	1077.118774
160.111908	3264.938965
160.120789	110.744156
169.089783	47.225075
178.122101	154.926102
206.11792	3737.83374
206.12973	58.7826
207.613022	13.144216
232.132416	136.345474
303.170349	528.09967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215865
PEPMASS=285.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vintoperol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21
INCHI=InChI=1S/C18H24N2O/c1-2-18(12-21)9-5-10-20-11-8-14-13-6-3-4-7-15(13)19-16(14)17(18)20/h3-4,6-7,17,19,21H,2,5,8-12H2,1H3
INCHIAUX=BKRBRZLECKMEBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215865
SCANS=4382
41.033081	353.796539
42.02879	504.579437
43.048767	161.809052
44.045086	1779.428711
51.019405	124.455399
55.05077	1089.17627
56.046711	712.802856
57.030464	267.94989
57.067371	135.86853
58.062073	425.096924
58.069977	92.974945
65.03627	384.901428
67.038055	94.029739
67.052162	1424.863159
68.047401	696.609924
69.067543	310.830933
70.063614	1610.931396
71.047157	782.62915
73.967957	90.524231
77.036507	597.474121
79.052849	1057.50708
80.048576	169.222183
81.069298	145.688599
83.048691	98.693283
83.084183	225.680756
84.07988	2371.733154
91.053154	1698.656616
91.063713	59.190941
93.06945	506.364838
94.065491	165.47261
95.070869	279.942047
95.084633	1148.565063
96.079231	1328.854248
99.098045	88.633812
103.053345	621.896606
104.047501	140.029739
106.064255	269.768463
107.085678	394.492981
108.079285	546.32074
110.095932	2828.123291
111.079865	372.962402
112.111641	4713.118164
113.109726	122.57782
115.053238	1686.912109
116.049957	362.746429
117.05658	1327.835449
117.069405	5336.990723
124.111443	5910.621094
126.126892	352.846527
127.054008	1774.47583
128.048706	504.263947
129.069641	523.862122
130.064835	2509.958984
132.080704	1063.175537
136.111557	204.89827
141.068634	111.86853
142.065643	268.61377
142.122101	8769.56543
143.0728	4180.282227
143.826752	17.953056
144.043442	120.30204
144.080261	47583.292969
144.091553	449.931061
144.101364	53.24305
144.208649	57.974945
144.368301	10.757434
144.882965	35.0
145.063934	143.705811
145.168839	25.574339
146.057236	100.574341
146.590851	22.455397
147.102341	119.782494
154.064087	727.436401
154.122528	370.959259
155.061127	223.741745
156.081223	824.020203
158.096298	807.072021
160.07547	153.613434
167.072815	340.023407
168.081619	632.151978
168.139221	550.635742
170.096771	619.633606
172.108627	347.124115
172.121857	105.017204
180.081299	571.00177
182.095001	831.329834
184.11264	491.198639
194.095627	625.09845
196.110229	365.675018
197.107056	175.47728
198.128006	496.430328
208.111679	206.269135
208.120956	79.863846
209.118927	446.677277
210.129837	900.925781
212.141571	325.899048
220.116425	127.621284
222.121796	90.704086
222.12767	224.55101
224.13121	129.843475
224.143509	384.769989
226.154602	310.870026
226.162811	174.621277
229.139496	81.447548
236.142654	329.844849
238.158905	1304.787842
242.154205	93.633812
250.158768	329.766785
254.153534	136.47728
255.176559	159.723999
255.185074	311.202332
256.169373	1062.696777
267.185211	482.083618
268.169922	1499.090942
285.195496	10189.685547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215866
PEPMASS=446.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215866
SCANS=4383
42.029171	242.506897
46.061249	151.104004
49.508274	44.309246
55.702579	41.122898
56.047226	121.742119
57.374336	37.741722
58.054756	93.761604
58.06218	21862.064453
58.071659	116.084801
58.412415	22.338585
71.070877	72.902847
72.078987	273.212555
74.058006	97.780891
103.016624	132.822083
105.067665	118.516586
107.050705	52.2332
117.069603	65.809547
119.013199	46.889263
119.049469	135.497208
121.028633	102.238457
121.062477	84.778976
122.035324	145.87059
133.063522	81.423637
136.051819	150.275421
138.03241	86.327049
148.01622	56.127762
148.053696	88.398407
148.082108	20.760492
149.05806	85.900589
150.030243	66.849785
150.038177	66.802376
151.039124	70.589722
151.074844	153.31102
153.054459	88.74678
159.043625	105.765152
161.058685	51.735573
163.039276	181.914917
165.054413	1205.201416
166.022949	36.810318
175.076675	150.323669
176.106598	49.493252
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178.027283	52.990891
179.034637	66.826981
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180.041565	73.988914
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195.06456	191.055069
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203.069229	185.281891
207.067032	702.824585
209.043732	508.474854
209.050232	85.928673
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233.104233	1033.891113
239.069077	116.886131
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248.078629	40.932106
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263.069061	35.778248
264.080383	30.564545
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274.061768	40.100494
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292.0737	213.106018
295.09668	91.714973
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297.106476	62.439434
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310.117401	59.248177
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322.08316	342.164459
324.099335	1228.897461
324.121124	82.111122
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327.121216	676.749023
327.141113	42.423931
328.129089	139.267807
332.066559	209.656143
333.078918	86.081367
334.082489	1256.803955
335.056305	178.053711
336.086456	113.133247
337.070312	86.553459
338.114258	534.727478
339.12381	820.546509
340.097168	320.529083
347.091431	46.866295
349.105042	538.164673
350.078125	3277.824463
352.094086	2402.002686
353.058533	64.428253
353.105591	93.885887
355.116669	2874.561035
364.089569	107.795761
365.10199	8146.305176
368.090454	473.114258
383.11203	5914.983887
383.144409	48.346684
401.121643	171.060272
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410.160858	337.292908
413.134369	73.392914
414.151825	89.501663
428.170319	3962.976562
429.199402	110.346588
446.181122	2956.77832
447.208221	41.468216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215867
PEPMASS=540.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zeneca ZM 224832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C22H31BrClN7O2/c1-22(2)5-4-12-13(17(32)15(23)10-14(12)22)11-27-6-8-31(3)9-7-28-21(33)16-19(25)30-20(26)18(24)29-16/h10,27,32H,4-9,11H2,1-3H3,(H,28,33)(H4,25,26,30)
INCHIAUX=MHIZNYQKJOLUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215867
SCANS=4384
44.044468	439.054321
58.061852	155.957291
75.090164	90.169128
107.035149	40.431091
116.001129	69.487358
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143.012939	161.154846
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175.466217	10.539954
189.019714	82.158813
214.048889	9256.832031
214.065048	78.612396
214.071655	54.117718
214.912521	18.234486
216.046127	2307.2229
216.056595	54.711525
228.06218	74.59964
228.068512	29.983019
239.994598	11.008233
245.090927	981.818604
247.082703	38.173611
247.086731	300.049622
253.021912	1969.174683
253.037064	87.334435
255.02066	1674.840454
269.091736	61.975216
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272.102203	44.607864
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288.133667	4105.325195
289.124023	32.93008
290.131409	727.281311
296.056488	35.144024
296.06488	718.314636
298.062531	806.088684
300.128967	47.53101
300.13559	43.581573
327.106293	92.740685
329.09613	24.932156
329.104034	101.962601
468.063324	25.294117
540.147827	709.709656
540.173645	30.30608
541.153748	87.201675
542.144653	885.980347
542.170227	29.261332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215868
PEPMASS=301.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL36190 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H15F3N2O2/c15-14(16,17)10-5-3-4-9(8-10)12(20)19-11-6-1-2-7-18-13(11)21/h3-5,8,11H,1-2,6-7H2,(H,18,21)(H,19,20)
INCHIAUX=FYRIJDZRGMARMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215868
SCANS=4385
41.03315	45.422192
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55.052448	81.324341
56.04628	107.214409
69.068329	120.804199
79.052971	40.669518
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145.025757	1508.24646
163.037674	38.600861
173.021271	1718.110352
173.033752	222.728104
283.103485	54.641552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215869
PEPMASS=370.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215869
SCANS=4386
42.029346	55.667789
56.046295	809.670166
57.030712	195.628128
68.047905	174.624451
69.989632	70.813461
82.028954	38.148396
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84.043571	320.265167
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119.083076	51.213642
121.100128	58.329048
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135.058472	79.699379
163.017349	122.85099
178.102341	99.715576
179.110565	177.249146
180.118378	1225.208618
191.011047	157.633133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215870
PEPMASS=458.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cccc(CNc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)c1
INCHI=InChI=1S/C27H31N5O2/c1-4-32(5-2)14-15-34-23-13-9-10-20(16-23)18-28-27-29-19-22-17-24(21-11-7-6-8-12-21)26(33)31(3)25(22)30-27/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,28,29,30)
INCHIAUX=FPQSMZBBNHABRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215870
SCANS=4387
38.285439	38.471794
44.044907	1129.857422
56.046509	1294.956909
58.062408	858.551758
68.047531	57.089443
70.063004	664.076172
72.078987	3093.294189
72.089546	71.72683
74.094597	46.050217
79.053322	204.791611
82.945068	11.526855
84.079422	545.354065
86.094986	685.510803
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91.058342	56.98093
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96.080414	20.404842
97.064034	118.449913
98.095779	983.077759
98.104546	19.553562
100.073082	86.688377
100.111465	7160.135742
105.068329	226.85025
107.048882	266.725189
107.085678	104.391296
117.072273	23.818445
119.084824	29.016703
121.101486	34.457233
122.060081	54.506508
132.079956	54.448956
133.064804	150.601425
135.080093	571.74231
177.114487	96.574455
178.160263	52.734074
206.154129	3598.976807
252.100693	26.41412
266.113708	35.870537
357.139648	84.563812
386.168488	32.271885
458.256714	1599.53833
460.268951	26.184774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215871
PEPMASS=472.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seganserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
INCHI=InChI=1S/C29H27F2N3O/c1-20-26(29(35)34-16-3-2-4-27(34)32-20)15-19-33-17-13-23(14-18-33)28(21-5-9-24(30)10-6-21)22-7-11-25(31)12-8-22/h2-12,16H,13-15,17-19H2,1H3
INCHIAUX=ZGUPMFYFHHSNFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215871
SCANS=4388
31.59709	51.740681
50.011238	13.188061
51.019836	34.215076
78.032181	5081.117188
78.042038	133.931808
92.049423	99.467117
96.043556	675.268127
98.739731	28.671444
109.045494	123.159966
118.063904	16.154158
119.06002	17995.132812
119.072578	54.169216
119.078926	28.030155
119.374763	58.521748
119.383591	11.884574
120.253853	11.419389
120.525795	18.541122
121.039482	703.077698
121.047684	73.679016
123.060738	39.851456
142.064972	123.036507
144.070374	96.703964
145.075836	254.282043
159.092072	1388.296631
169.07605	35.98336
187.071045	115.330559
187.086609	50374.046875
187.095566	93.625084
187.103958	365.456085
187.220764	21.146585
187.482178	15.826033
187.490967	28.079161
187.795227	27.74291
187.909256	23.276056
188.04657	66.561111
188.326126	10.35513
188.564041	11.826306
188.959702	25.516914
470.205902	30.553131
472.219574	1509.962891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215872
PEPMASS=457.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dilmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1
INCHI=InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
INCHIAUX=ORVNHOYNEHYKJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215872
SCANS=4389
43.695435	11.0
55.051159	118.0
57.577118	11.0
64.087563	11.0
80.109894	11.0
86.228104	11.0
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102.699142	11.0
122.826515	11.0
395.109314	187.0
438.150787	60.0
439.131042	103.0
452.36795	11.0
458.148621	49.0
528.640747	11.0
633.241211	11.0
648.044739	11.0
899.221863	11.0
945.096252	11.0
1258.601562	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215873
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215873
SCANS=4390
44.04501	82.604752
55.052353	226.934311
56.046612	224.206497
67.015587	427.919922
70.062904	251.056366
72.078239	217.224075
73.062614	192.832413
74.057991	184.959473
77.03701	68.149681
79.052299	114.433609
84.07972	4305.008789
84.08625	68.242859
86.058998	53.780499
96.079338	152.972275
98.096634	169.253036
102.090385	282.314331
102.09967	52.440617
105.069427	537.652527
107.048065	599.033386
109.064468	26.000975
110.095871	2760.626465
110.107147	35.445469
112.115356	44.708157
128.106537	1399.052856
133.065002	853.344543
146.116928	70.125305
151.066803	32.41161
151.075806	23.943247
168.104141	130.324432
171.099838	58.040424
181.08992	38.921192
204.138199	155.765823
206.055542	21.530756
208.076492	36.874512
211.096024	49.69347
222.14888	4202.35498
225.078354	48.710037
239.9263	13.019682
240.143875	71.063301
240.159088	7052.280273
240.176971	21.466375
267.087555	57.655613
268.100281	57.772976
269.09082	73.046852
269.10379	449.336761
283.071564	120.81723
298.098694	126.288231
301.079773	135.960678
315.097321	12752.328125
315.113586	45.163258
315.118805	49.779522
315.127014	22.61092
522.224731	30.214909
554.238098	87.65255
554.253052	83.160126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215874
PEPMASS=541.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Romidepsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)
INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215874
SCANS=4391
38.957829	33.509041
55.050415	134.577103
72.079376	860.929871
74.005531	109.526253
79.05278	147.130814
81.068138	94.569008
97.010216	175.354126
98.059792	179.865402
102.000755	18.775219
107.048378	348.41507
109.062164	59.760162
111.025627	95.877914
113.042152	64.969719
125.069939	114.847061
128.053345	69.680794
138.055542	56.03149
141.037338	93.202225
146.010666	107.502075
146.017502	47.021866
153.066879	119.505226
155.117844	51.247173
173.006592	132.636368
173.028122	52.80278
178.123123	290.712097
180.139511	173.241608
181.082794	84.804672
185.03714	61.182678
206.116806	182.885864
212.109741	176.712479
222.124222	63.401352
240.105515	163.80484
244.083908	282.133575
272.075165	87.935135
278.107819	68.732307
278.116272	79.504425
285.110535	120.905899
313.102905	117.038101
341.095459	65.047356
396.146759	76.705956
424.137177	73.390457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215875
PEPMASS=474.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110283-79-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
INCHIAUX=CMHQDSBIBSKHFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215875
SCANS=4392
43.013783	15.901401
45.029335	49.543499
67.052353	61.568245
72.043228	48.204212
81.058128	70.213707
81.068077	21.93626
83.047798	62.17783
99.044716	26.457453
124.039253	106.182404
124.075653	168.558807
126.093491	40.148098
131.408722	27.106302
140.071106	347.641815
152.071045	151.028458
165.069534	1482.505371
165.080338	16.758577
168.065353	57.251991
170.081055	1339.020996
170.089966	45.058887
214.058319	972.37323
233.058212	246.874466
234.065247	1110.395752
263.048279	312.178131
283.054077	4722.189453
283.069458	25.499571
284.044189	107.694054
301.043732	117.51461
303.04007	52.803383
303.060089	34807.671875
303.074341	44.900581
303.080811	340.204742
303.098755	13.537365
303.567566	24.085567
304.079437	157.072235
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304.640808	25.665501
305.413544	19.663393
305.563629	27.022181
305.602051	12.934692
305.615173	11.762918
487.692596	24.330782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215876
PEPMASS=435.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanifibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2
INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215876
SCANS=4393
22.353334	11.0
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187.860855	11.0
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408.827148	11.0
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604.687866	11.0
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838.423157	11.0
907.434753	11.0
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967.454651	11.0
1146.263916	11.0
1260.11731	11.0
1286.632446	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215877
PEPMASS=469.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H33ClO5S/c1-22-8-6-15(26)10-14(22)4-5-16-17-7-9-24(19(28)12-25,30-20(29)13-31-3)23(17,2)11-18(27)21(16)22/h10,16-18,21,27H,4-9,11-13H2,1-3H3
INCHIAUX=QVQZENCUDOOMAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215877
SCANS=4394
41.034157	126.0
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345.160309	493.35965
347.154877	128.0
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363.173828	235.357147
365.171387	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215878
PEPMASS=411.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teopranitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
INCHI=InChI=1S/C16H22N6O7/c1-19-14-11(15(23)20(2)16(19)24)21(8-18-14)5-3-4-17-9-6-27-13-10(29-22(25)26)7-28-12(9)13/h8-10,12-13,17H,3-7H2,1-2H3
INCHIAUX=XTEGRRHNMFDROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215878
SCANS=4395
41.033352	171.656097
55.038338	84.32943
56.046482	1668.014038
58.062225	2744.492188
69.031326	5399.007812
69.042358	319.743286
70.062805	228.260086
84.043152	405.218933
84.080582	109.347771
94.064339	26.70686
95.046623	253.693695
108.068466	109.764297
109.062019	341.054535
109.076401	608.305054
119.062225	119.766525
122.070358	349.081268
124.050308	322.992706
126.066132	490.70517
136.052811	143.966141
136.073105	152.072235
136.086746	1754.588867
136.101471	90.552414
137.059692	270.471802
137.068802	98.060471
148.087677	105.783325
150.066681	96.814011
150.102066	105.292091
164.081406	1180.838135
177.114197	388.488159
180.064835	469.347198
181.071274	3026.864502
181.108765	1208.192383
182.081604	169.490662
193.071381	1456.787109
193.094711	84.959511
208.09433	790.349976
220.095581	346.803162
221.103149	18188.566406
221.11586	96.069359
237.124725	236.876389
238.129471	21224.552734
238.145584	141.824982
239.718201	16.805492
304.139832	121.959366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215879
PEPMASS=300.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145096-30-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1
INCHI=InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
INCHIAUX=IONAQTGMWFXHIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215879
SCANS=4396
80.047356	366.934052
91.052856	173.558838
93.05677	134.930206
93.069946	112.724907
108.080597	133.952103
118.063316	150.558838
120.080925	316.532379
123.025879	109.301323
125.041222	193.366791
136.076309	333.763885
147.06871	110.292664
152.053741	675.340332
165.038467	103.633217
166.031616	100.64621
178.054977	178.928131
180.048065	598.24176
180.080994	165.925629
208.067184	777.021667
214.066055	90.366783
216.050339	97.759804
221.074615	3717.617432
225.103851	155.632965
243.060272	87.545845
244.064529	133.829605
259.090698	296.055359
284.086426	1010.673523
300.116119	5079.456543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215880
PEPMASS=390.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balofloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
INCHI=InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
INCHIAUX=MGQLHRYJBWGORO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215880
SCANS=4397
39.018303	33.159863
55.051533	296.648071
67.052734	154.638138
96.078842	23.846952
163.04097	45.758957
176.034637	59.68951
180.042389	44.72942
187.06218	52.350792
192.042496	51.934959
216.069443	107.670837
216.10817	46.205402
224.094025	135.839615
229.079086	115.371338
232.066101	101.80072
232.11377	103.106758
243.093002	188.231567
244.076416	64.914383
244.100571	968.459656
256.096985	91.505806
257.072693	118.649612
257.107727	936.037048
258.080658	137.60112
259.089508	147.224518
261.098938	80.709816
261.105408	135.532394
270.115234	85.8246
271.087585	86.668396
271.124603	853.416809
272.09375	251.616165
274.111176	38.824509
282.116882	57.027489
283.124084	730.50116
285.102173	265.434479
287.082703	222.948318
287.120544	18.107576
299.119019	486.607971
299.131653	70.393692
300.125885	1068.484741
315.149139	1833.972778
315.167938	43.98246
359.022034	11.773929
359.139771	1484.97644
372.169617	104.130615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215881
PEPMASS=316.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tok-8801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)NCCc2ccccc2)SC2=NC(C)(C)CN21
INCHI=InChI=1S/C17H21N3OS/c1-12-14(22-16-19-17(2,3)11-20(12)16)15(21)18-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,18,21)
INCHIAUX=RJPFPRVTDMWNTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215881
SCANS=4398
41.032894	192.102356
42.028828	230.602051
42.041813	71.381432
43.049973	147.103531
44.044861	203.753555
44.954082	59.999134
44.975098	336.199921
51.019405	94.978264
53.035194	425.935852
54.029537	279.180603
55.051014	5180.649902
55.059101	88.447144
56.046185	133.845535
58.994743	95.578468
60.99538	63.306271
65.036659	122.488297
67.051704	271.472778
68.047798	182.445862
69.043121	166.927536
69.068275	213.574768
69.985023	468.161407
70.06321	1406.997681
70.993141	835.723083
71.988174	533.743042
72.079063	421.767242
73.008842	883.903381
77.015259	218.139359
77.036919	1602.736328
79.027672	139.290649
79.052551	1106.11377
81.043251	247.144241
81.069008	470.556305
82.06321	372.015686
84.079636	249.637314
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86.004585	780.875671
87.025177	127.854256
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97.075356	1443.603882
98.005058	458.951111
99.026375	397.785797
99.089317	233.093796
100.020485	2450.381348
100.032379	100.328499
101.017578	85.593086
101.028481	90.029327
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102.015144	76.974556
103.053749	703.211975
105.069008	5978.003906
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111.025307	104.877434
112.008484	921.022522
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112.034485	150.913345
113.015968	2708.608398
113.029373	434.646912
114.00013	445.44458
114.023796	5174.924805
114.03788	485.299194
115.052231	87.976555
116.016327	141.97084
117.070412	463.286774
119.060127	169.124695
120.080505	156.884109
121.075409	125.920494
123.091003	289.584991
124.021255	111.335953
125.016716	2514.430908
125.042801	271.648071
126.000313	451.246185
126.015945	93.632683
126.037033	324.500702
127.031616	404.943787
127.057343	544.042603
128.052231	129.842392
129.012207	78.137566
129.051773	69.319954
133.075851	690.653198
135.091919	234.832077
137.083694	144.045975
139.029968	156.371536
140.003433	449.704865
140.016922	113.110115
140.052292	513.600037
141.011551	10862.142578
141.023254	184.395813
141.032562	113.660164
142.070358	124.966614
143.005249	71.508514
151.031738	138.308044
151.042084	81.872116
152.038696	60.129414
152.053436	125.383553
153.047119	429.995697
154.03125	80.428886
157.029694	1210.398438
159.11879	91.650269
166.055252	92.861328
167.063843	4637.243164
168.047424	62.294243
168.062454	142.15387
169.079483	13219.660156
169.102509	69.008202
170.038635	165.05455
171.07634	58.44606
182.090332	507.093689
195.058578	7537.566406
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201.102341	61.919552
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210.068863	155.732224
212.08287	394.450623
220.078568	215.623291
247.090027	242.821732
262.10141	136.855301
316.126648	62.854427
316.147247	28565.693359
316.170135	143.367111
318.158356	97.343697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215883
PEPMASS=338.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215883
SCANS=4400
43.012337	239.361526
44.044765	335.600555
45.029469	437.688568
56.046482	4093.59082
60.042885	187.218857
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103.05439	77.101997
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124.04908	49.737637
124.055885	1170.783691
125.062233	30.627989
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195.092453	3398.86499
197.071594	520.168762
198.089844	65.809433
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297.123871	54.652668
338.151154	2399.509521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215884
PEPMASS=408.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seltorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1
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INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215884
SCANS=4401
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409.195465	143.485565
409.222504	59.715775
409.227386	14.983969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215885
PEPMASS=439.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
INCHI=InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
INCHIAUX=NXOACBKUEYYEQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215885
SCANS=4402
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113.022415	54.643261
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381.187195	16.480022
396.155792	24.612347
439.183685	40.530521
439.221161	30.977978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215886
PEPMASS=437.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215886
SCANS=4403
43.012157	90.055771
58.992859	22.560936
79.020302	55.318012
97.065521	61.331268
105.071564	42.331871
121.040703	63.867775
121.100136	51.969055
128.052338	100.731262
129.061096	304.493774
131.056732	22.203318
131.08522	62.976128
225.019852	208.180603
437.064636	58.978142
437.082428	160.159561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215887
PEPMASS=415.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215887
SCANS=4404
39.01807	47.653557
41.03458	85.83358
43.013512	48.78471
58.992161	56.214958
65.036583	146.623566
69.031853	61.018459
70.063683	56.395409
77.037727	220.51918
79.053146	782.718445
80.048317	21.172106
84.044136	48.397224
87.024818	46.424583
88.020088	97.050385
91.055382	98.815239
93.032211	265.945648
94.06514	53.398342
95.069801	122.208229
96.080055	957.144226
97.06353	61.715149
100.02121	143.031174
101.041817	38.285423
102.037529	137.955322
103.052719	266.614014
105.068741	356.485992
107.048042	84.981728
109.027679	455.694672
111.042831	108.930054
114.03714	257.107849
115.053581	215.539413
116.065727	23.023405
118.041634	42.711029
121.039314	309.868622
123.078583	58.969086
128.051651	368.042999
129.060394	4675.184082
130.036911	16.080894
130.069382	186.636002
131.055908	107.252869
133.060928	44.907818
144.058212	309.44989
153.059067	16.297737
156.994965	264.544281
160.050644	41.697044
189.068298	22.784325
209.026382	114.45594
225.022049	858.244019
225.029755	33.535587
227.017059	38.661678
249.041336	36.363991
283.114349	19.057413
294.076233	53.542484
354.077026	40.54166
354.087646	54.222691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215889
PEPMASS=381.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215889
SCANS=4406
54.030827	37.989914
57.028111	13.891042
65.033913	25.341284
77.036987	108.629951
79.01918	25.735247
80.050858	37.860706
82.976593	27.123577
87.024757	44.534351
90.051636	22.607439
91.053352	83.703171
97.062233	28.685715
107.047966	120.859932
109.064285	66.108093
111.04332	35.833679
114.03701	68.18203
117.068733	12.5546
121.099701	27.702148
122.035744	145.044189
135.043762	36.08662
135.08136	28.646488
137.058167	59.523445
150.031342	588.843018
165.054443	3114.751953
169.047226	41.562092
172.061661	37.870213
191.074585	50.273983
205.09671	80.478027
222.074051	237.055054
237.107986	46.807941
323.150665	25.935959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215890
PEPMASS=359.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mifobate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215890
SCANS=4407
19.996496	11.0
21.642763	11.0
23.008978	99.0
27.394211	11.0
27.445225	105.0
44.053387	11.0
46.964298	446.899994
54.952137	11.0
56.670094	11.0
62.997025	7247.756836
63.270313	34.0
63.359055	26.0
63.424088	50.0
68.569405	11.0
77.037262	91.0
80.633713	11.0
81.00901	329.0
86.999916	11.0
87.205139	11.0
87.832558	115.0
89.036339	132.0
89.573654	11.0
91.042366	111.0
91.053185	633.0
92.949547	42.0
92.988922	11.0
92.996056	90.0
93.008873	32165.955078
93.021751	213.0
93.055573	13.0
93.096489	45.0
93.19957	58.0
93.439293	24.0
93.484848	27.0
93.489403	12.0
93.626137	41.0
93.724945	55.0
93.77726	45.0
93.939468	13.0
93.971436	11.0
94.038445	42.0
94.050629	44.0
94.091759	11.0
100.249985	11.0
102.044411	117.0
110.696022	11.0
111.021477	299.0
116.185898	124.0
121.443535	31.0
124.987396	11.0
125.014648	4200.0
125.512962	13.0
127.011772	564.0
138.99501	190.0
139.032837	442.0
141.030624	70.0
144.345657	11.0
153.009659	166.0
154.982895	97.0
155.025772	1579.971924
172.988876	94.0
183.023041	66.0
200.987839	82.0
212.45137	11.0
220.212845	11.0
233.012314	2568.0
233.02153	107.0
235.005814	192.0
298.162689	11.0
351.799164	11.0
433.972443	11.0
518.363403	11.0
565.816589	11.0
589.170471	11.0
593.432556	11.0
616.859985	11.0
664.216736	11.0
765.259583	11.0
824.367249	11.0
907.642944	11.0
951.692993	11.0
978.093262	11.0
1047.410522	11.0
1060.911987	21.0
1088.091064	11.0
1103.019043	11.0
1118.405762	11.0
1258.401001	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215891
PEPMASS=459.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215891
SCANS=4408
86.094536	43.076588
143.078629	57.159946
149.095886	58.530483
275.087158	25.06831
374.16861	1339.395996
426.220337	13.40296
441.246674	814.532959
441.296021	23.682077
442.254364	80.539009
459.260712	197.353745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215892
PEPMASS=437.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215892
SCANS=4409
41.033844	135.607651
53.034649	43.474964
55.050385	74.466911
56.046852	24.71644
67.051567	289.38913
69.031303	266.488129
69.067802	962.280334
70.062859	298.151978
72.07872	230.995056
79.052963	544.221313
79.067024	48.270496
81.069031	226.120544
83.047714	95.182533
84.079536	550.733459
86.059105	168.371735
86.095245	1232.302124
86.105225	69.549561
91.05349	118.910309
93.069016	1202.033813
95.04908	104.500938
95.084251	103.816704
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98.095032	36.204605
100.07402	153.335846
105.069344	125.882172
107.084274	302.591858
110.060448	31.764179
111.092972	24.909588
112.040657	75.610947
112.0755	1205.227905
112.082375	31.427378
119.085045	70.96109
121.101219	1320.965454
121.108963	46.85611
123.079041	25.485525
123.117378	87.821617
124.039879	99.264244
126.055771	93.428642
127.086731	194.263382
129.06929	16.69142
130.077011	40.639431
131.085052	667.262817
131.093475	46.87957
133.101379	216.475082
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143.081192	2294.311035
149.095703	1044.543579
151.112076	401.26416
153.099777	71.241798
154.121674	217.548035
155.082626	68.670891
166.122299	151.04808
180.101685	412.957458
192.102295	126.201714
209.579559	14.808187
234.185318	666.664795
262.180359	7874.175781
262.193726	96.773491
263.173828	128.253906
291.166565	17.178934
291.172913	246.626404
352.179108	61.290142
352.187469	261.592407
354.196228	33.743637
376.254974	100.187752
376.260132	30.414169
404.235107	30.748859
404.254242	6163.285156
404.275635	95.358971
405.94754	24.020205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215893
PEPMASS=436.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215893
SCANS=4410
43.013538	157.525269
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220.014786	60.008198
222.031464	214.066467
277.037903	705.075806
365.180389	21.587828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215894
PEPMASS=458.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215894
SCANS=4411
97.064445	65.951164
109.06559	89.901649
123.041	104.380447
163.074036	62.408386
182.025009	156.772919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215895
PEPMASS=378.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-782443 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1
INCHI=InChI=1S/C21H16FN3OS/c1-12-17(8-9-18(23-12)14-3-5-15(22)6-4-14)21(26)25-16-7-10-20-19(11-16)24-13(2)27-20/h3-11H,1-2H3,(H,25,26)
INCHIAUX=QBATWTOFDFHEDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215895
SCANS=4412
39.019138	11.908553
42.028328	30.401508
65.036369	271.424988
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169.04422	97.095345
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173.052917	22.395344
185.05835	71.708694
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185.075638	43.545555
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186.084686	91.114586
186.092514	56.723396
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187.067917	40.463333
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204.09433	10.832305
214.066193	6140.160156
214.081543	18.608862
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360.095917	33.261116
378.107147	4719.161133
378.139679	34.17297
378.160522	21.580187
378.883026	13.382237
379.130646	64.565926
380.102448	15.191658
380.10672	70.011635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215896
PEPMASS=521.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215896
SCANS=4413
380.229614	47.726341
447.249756	30.898056
449.194977	143.081909
521.215881	1624.052979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215897
PEPMASS=499.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
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INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215897
SCANS=4414
39.017632	824.594116
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219.13913	451.382874
221.081741	123.814384
221.11673	601.598816
221.15387	4772.963379
221.188354	21.771273
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263.125854	297.813202
263.164734	2486.94458
305.139343	167.103302
411.216705	151.161163
457.223236	232.920929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215898
PEPMASS=349.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enalaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LZFZMUMEGBBDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215898
SCANS=4415
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232.132034	121.762482
303.170135	428.561005
304.164734	53.941521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215899
PEPMASS=446.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
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INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215899
SCANS=4416
42.033527	395.069489
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337.13028	54.340771
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428.170471	3079.604736
428.193329	87.065765
446.180664	2249.18042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215900
PEPMASS=540.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zeneca ZM 224832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c2CCC(C)(C)c2cc(Br)c1O)CCNC(=O)c1c(N)nc(N)c(Cl)n1
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INCHIAUX=MHIZNYQKJOLUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215900
SCANS=4417
44.049454	896.043518
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327.10849	114.066986
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542.14502	1525.862183
542.163879	43.535229
543.16571	41.287582
544.128113	76.147278
544.145569	165.409195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215901
PEPMASS=472.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seganserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccccc2n1
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INCHIAUX=ZGUPMFYFHHSNFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215901
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298.141174	82.968567
312.159027	90.221573
472.22052	2685.258057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215902
PEPMASS=457.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dilmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2c3ccc(=O)n(-c4c(F)cccc4F)c3nc(NC(CO)CO)n2)ccc(F)c1
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INCHIAUX=ORVNHOYNEHYKJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215902
SCANS=4419
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459.138031	45.634121
459.262909	15.67503
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215903
PEPMASS=655.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z-6568 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)CC(C)(C)NCC(O)COc2ccccc2OC)=C(C(=O)OCC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C34H46N4O9/c1-8-45-32(40)29-22(3)36-26(31(33(41)46-9-2)30(29)23-13-12-14-24(17-23)38(42)43)19-37(6)21-34(4,5)35-18-25(39)20-47-28-16-11-10-15-27(28)44-7/h10-17,25,30,35-36,39H,8-9,18-21H2,1-7H3
INCHIAUX=FCIFTJJAUMNBNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215903
SCANS=4420
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349.165039	103.396729
373.135742	280.847443
381.148529	102.027466
412.173035	125.300056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215904
PEPMASS=411.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teopranitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNC2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O
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INCHIAUX=XTEGRRHNMFDROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215904
SCANS=4421
39.02351	224.218689
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179.05545	100.913094
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194.079422	1789.946045
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207.086014	227.294601
208.095505	1190.996094
220.097	287.78186
221.103271	19486.869141
221.122009	48.667831
222.721863	22.377989
225.112366	14.382444
237.121307	289.964966
238.117569	53.7094
238.129974	24184.021484
238.14859	84.670738
238.262421	35.6703
238.29245	17.555744
240.585312	17.48131
250.129059	162.299911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215905
PEPMASS=300.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145096-30-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc2c(s1)c(C)c(O)c(C)c2Cc1cnccc1
INCHI=InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)
INCHIAUX=IONAQTGMWFXHIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215905
SCANS=4422
53.037521	269.349701
56.049088	218.615875
65.03833	189.498474
77.037811	210.466232
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152.052444	1898.802612
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153.038315	291.793396
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162.037201	81.605927
164.016739	92.540848
165.047806	185.280655
167.073517	53.01656
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177.058609	137.719696
179.041183	193.54361
180.048172	1106.569458
180.080032	285.761932
189.05983	210.327469
193.043167	93.532585
193.080658	429.713654
197.109879	50.913147
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206.053772	164.396774
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210.08519	102.838905
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214.079865	70.181473
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221.0746	9555.09375
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231.093094	62.802158
242.064575	1041.327637
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259.09024	1081.220215
259.105408	46.893394
269.084961	86.654266
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273.103699	238.954483
283.089966	236.207123
284.085388	2771.37085
285.080505	264.101532
286.072235	90.527092
300.11615	14221.629883
300.134888	104.911003
301.021179	64.372231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215906
PEPMASS=390.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balofloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
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INCHIAUX=MGQLHRYJBWGORO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215906
SCANS=4423
39.020779	21.200323
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359.140228	1853.882202
359.172028	48.447807
372.172485	34.846981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215907
PEPMASS=285.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vintoperol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BKRBRZLECKMEBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215907
SCANS=4424
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215908
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016215908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215908
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316.14743	25377.412109
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317.214203	15.7933
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215910
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215910
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109.044022	480.65094
111.047844	336.184845
115.053108	204.516739
116.048912	1180.915649
120.077278	70.544212
122.039642	639.418457
122.051498	48.50576
123.05748	71.064827
124.055122	1040.869629
124.068054	16.28949
125.063347	182.083344
125.071762	55.077179
126.05175	47.120773
128.04837	151.641968
129.056854	76.590347
130.064713	300.670532
131.073746	84.006119
133.044952	80.597046
134.039276	408.607086
134.082153	77.919136
135.047699	3301.23291
136.063858	18.44067
137.063049	1390.466187
138.079041	89.805222
139.066574	698.63855
139.075974	204.471451
142.051834	135.131165
142.065186	555.025024
143.060471	450.211853
143.073547	212.890152
146.040009	461.460754
148.055527	5585.480957
148.067352	167.337952
148.783783	41.313435
149.050568	1197.93042
151.066391	1799.303711
151.074478	93.598351
153.082367	1013.811096
154.064041	177.588852
157.074829	276.912659
157.084946	63.077988
159.088501	62.650265
161.050842	254.395172
161.063507	333.110931
162.071304	1879.225586
163.066299	3556.532959
163.078247	404.97464
164.086609	173.265839
165.050476	63.717846
165.081467	2350.622559
167.060562	26.721294
167.099594	216.024658
169.0755	1628.452148
171.091232	640.304077
172.054138	113.078918
174.059341	1523.61499
174.071243	290.974304
174.728836	19.748838
176.074051	508.236053
177.045822	145.525345
177.082199	1421.218628
179.098572	485.124695
179.10672	55.038773
180.089111	41.534115
181.077301	275.202179
181.090729	735.092346
185.108017	200.957169
187.068329	191.951935
187.087219	66.057739
189.082916	2059.25293
190.082245	154.348206
190.103867	88.462151
191.098221	2908.305664
194.084473	117.802559
194.096634	35.386852
195.057709	331.120911
195.093063	4244.55127
195.115799	53.329784
197.071991	556.21405
198.081604	108.285004
201.081757	63.641026
205.078003	58.101337
206.088089	96.335487
207.091171	243.765274
208.124054	95.893036
209.108368	2150.315918
215.117859	1017.750244
217.113693	546.033142
221.108063	231.537918
221.126205	27.298491
222.103806	751.581177
223.123947	613.559448
224.078735	17.843462
232.145386	87.218613
235.124649	4974.552246
238.097275	310.556213
241.098358	1566.05835
248.117203	103.059837
249.127945	526.77356
250.099609	604.986267
251.144455	162.861053
252.113907	1234.894775
276.130859	95.947327
276.150421	53.398472
278.129059	377.206696
279.114594	259.096191
294.161102	869.08728
294.173523	43.649384
296.140717	4932.191406
297.12793	58.007
297.136414	51.790764
338.151123	3445.134277
339.138184	66.841537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215911
PEPMASS=439.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccccn1)N(C)C2c1ccccn1
INCHI=InChI=1S/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
INCHIAUX=NXOACBKUEYYEQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215911
SCANS=4428
92.050285	42.405338
94.065742	89.060234
113.02343	74.44014
121.075615	990.576538
133.075668	426.231262
190.050308	379.209045
212.119049	264.428802
244.060043	508.548126
245.07019	59.268719
255.073074	47.344807
276.08609	95.615677
439.229279	29.24518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215912
PEPMASS=408.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seltorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4F)CC3C2)n1
INCHI=InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3
INCHIAUX=SQOCEMCKYDVLMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215912
SCANS=4429
29.194609	16.104767
57.01268	46.717663
58.008533	49.261181
67.029587	53.738258
81.012726	59.269299
82.020744	28.428087
82.064423	128.121948
107.028549	3785.194092
107.039841	118.329384
107.059074	62.681248
108.023926	17426.873047
108.03611	190.255249
108.043434	38.778049
109.031837	35.390297
109.06469	39.855213
109.074837	40.510872
110.040184	263.927826
122.014351	287.900574
126.035553	805.96051
134.040298	655.331848
135.034073	278.035004
136.018814	6613.632324
136.032623	11.798698
136.087799	140.524399
138.101212	56.78949
150.102097	138.385818
163.030136	6924.103027
163.046021	41.638485
164.062119	44.384449
174.1026	287.08551
175.099457	58.978882
175.106888	15.068517
189.994919	64.972649
190.013763	43.931175
190.031082	87.900238
190.04187	112774.382812
190.05864	2051.500488
190.066269	32.446136
190.123535	17.94566
190.238739	15.645902
190.265213	23.456003
190.441498	134.519852
190.449829	185.966782
190.555389	16.817034
190.591339	13.237735
190.908035	13.504857
190.918991	45.250504
190.92836	10.676268
190.939545	25.595488
190.951492	27.365789
190.975891	14.294527
190.999817	16.322067
191.021408	19.714729
191.029068	85.254936
191.03714	200.39357
191.091293	18.225176
191.119659	59.42065
191.130768	15.128032
191.137283	21.759119
191.147598	24.152149
191.169937	33.772083
191.242386	20.900997
191.347565	14.184705
191.414398	13.801799
191.511154	15.540121
191.643143	11.173735
191.66713	22.402967
191.90451	15.874641
191.947662	20.563345
192.03923	46.03838
192.056259	121.457764
192.745712	27.637381
219.158875	63.804073
407.523346	47.647446
408.168945	32.689754
408.194427	7469.928223
408.217316	11.116574
409.220612	69.481422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215913
PEPMASS=415.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215913
SCANS=4430
38.015511	86.676628
39.025658	116.281654
41.038429	243.79837
43.018173	38.626427
44.020649	22.603964
53.038845	121.322563
55.018082	210.916519
58.994343	93.906197
65.037819	334.055206
68.049118	94.003113
69.033615	294.690399
70.064644	251.889221
75.025337	71.217506
76.02066	54.052174
77.038818	730.907715
79.053635	1339.679077
80.948135	24.476677
81.032837	209.574142
82.065781	169.332474
84.080406	245.11586
85.010384	89.76963
88.020332	47.376709
91.05481	286.144775
93.033142	847.076721
93.043396	21.55003
94.064728	161.769272
95.049347	28.643957
96.08004	1974.256714
98.004883	40.936306
100.021927	142.747467
101.042473	103.597862
102.037712	251.357834
103.053535	651.243408
105.069191	955.354065
107.048645	136.82338
109.028053	899.225403
111.029541	67.395157
111.043518	95.226173
113.029968	81.20092
114.036293	745.16272
115.053268	791.572937
119.049393	149.322723
121.039192	499.669586
128.052841	1320.986694
129.019928	35.496227
129.02739	55.003811
129.060379	13325.819336
129.072678	96.040588
130.056351	74.699936
131.04892	120.592194
131.055496	442.885223
139.006165	24.702795
140.999619	123.04982
144.05661	1243.987793
144.619354	12.046695
156.995667	549.507446
159.050186	14.435285
209.02861	61.672985
211.097519	18.722467
225.022202	2289.918945
354.08194	341.906219
357.264557	13.569519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215914
PEPMASS=437.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apratastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(=O)NO
INCHI=InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)
INCHIAUX=MAVDNGWEBZTACC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215914
SCANS=4431
96.080193	105.244148
105.068253	90.083008
109.06337	160.272079
111.046509	81.578499
115.053421	70.822945
128.05368	106.911255
129.060379	545.160156
143.049973	69.068443
225.021927	148.892502
437.080078	207.536041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215915
PEPMASS=403.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215915
SCANS=4432
79.053795	103.65155
165.05365	270.144348
182.026276	106.97113
187.088287	49.91544
244.059082	247.000412
875.415039	10.507216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215916
PEPMASS=381.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215916
SCANS=4433
20.96596	11.0
34.429863	11.0
56.967625	99.0
57.032845	13.0
62.490295	11.0
66.045677	113.0
69.045341	95.0
70.064415	114.0
77.037086	183.0
79.022385	106.0
79.051712	101.0
81.035774	107.0
96.050941	116.0
99.079102	101.0
108.015831	112.0
133.470734	11.0
149.059479	96.0
165.056061	1053.0
165.062912	181.0
170.927612	11.0
180.022964	11.0
181.281113	11.0
182.987411	80.0
227.962311	11.0
229.061554	87.0
229.949051	11.0
242.070053	11.0
261.698425	11.0
283.602814	11.0
329.710205	11.0
333.198669	11.0
347.605499	11.0
381.221527	57.0
403.699463	11.0
447.863739	11.0
468.191711	11.0
630.36969	11.0
651.618896	11.0
713.178589	11.0
744.142517	11.0
854.702087	11.0
883.351318	11.0
962.811768	11.0
968.746948	11.0
983.014526	11.0
1024.652466	11.0
1120.927612	11.0
1130.243652	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215917
PEPMASS=396.978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mifobate [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215917
SCANS=4434
38.963131	399.078949
143.03595	23.656559
149.095291	62.785278
1054.978027	11.987987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215918
PEPMASS=359.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mifobate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
INCHI=InChI=1S/C11H17ClO7P2/c1-15-20(13,16-2)11(19-21(14,17-3)18-4)9-5-7-10(12)8-6-9/h5-8,11H,1-4H3
INCHIAUX=VQHUQHAPWMNBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215918
SCANS=4435
43.017128	24.347467
44.991432	119.438766
45.033291	412.096466
46.968063	954.102478
60.983089	322.114349
62.999012	13142.8125
63.00721	160.154343
65.037422	90.240211
71.40226	26.125637
81.010216	238.564774
91.054367	1235.781006
92.867615	67.095528
93.009521	64375.160156
93.021072	579.107239
93.289642	74.913948
93.295677	11.309883
93.511223	20.267368
93.62027	18.839195
93.646576	18.62491
93.716034	23.466473
93.761238	34.019279
93.787483	28.071194
93.805359	14.068364
94.082405	32.47327
109.004837	113.602768
111.020432	497.303009
125.014931	6895.802246
125.02964	76.435684
127.011536	659.797729
127.032593	66.9786
137.014069	153.612869
138.991547	47.797222
139.030426	710.097534
141.026169	145.326492
155.025528	2583.826904
198.042877	76.010735
200.992905	54.995255
233.013168	3295.626221
233.02446	164.920624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215919
PEPMASS=459.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215919
SCANS=4436
69.069588	26.394121
112.074615	102.741997
131.085342	28.089779
143.080139	71.043716
262.181213	51.762341
277.178833	26.509056
288.094696	167.522797
317.186615	55.389668
374.168854	1562.094238
375.176117	76.79081
398.243286	53.772877
441.250214	1162.430542
442.244293	17.53266
459.256195	216.049286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215921
PEPMASS=437.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipemastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)N(CC(C(=O)NO)C(CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
INCHI=InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)
INCHIAUX=GFUITADOEPNRML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215921
SCANS=4438
39.022961	302.528107
41.038315	137.48288
43.018223	122.604912
44.850006	29.182274
46.285446	29.561316
53.038956	82.968292
55.053787	130.905762
58.064171	57.964684
67.053894	563.413696
69.033295	452.108917
69.069572	1351.913452
70.064812	344.295746
71.048103	27.358551
72.080307	418.374146
77.038345	194.857346
79.054199	1139.080566
81.06913	443.166962
81.075752	68.681091
83.048279	201.521255
83.084946	107.825951
84.080322	767.678772
86.060631	280.629791
86.095718	2280.78418
91.054245	297.085205
93.069412	1812.891846
93.080086	67.583984
95.04792	189.630798
95.084938	103.67794
98.096039	182.055695
100.075035	343.336853
102.052658	12.279346
105.069908	305.939636
107.085098	462.27359
110.057579	43.082447
110.096672	39.745243
112.037796	103.676346
112.075714	2029.47522
112.113266	70.367081
115.084702	72.557968
116.069252	72.37635
121.063667	42.055634
121.101357	1716.212524
121.111069	29.692835
123.116745	36.808765
124.039169	264.919037
124.111053	48.767757
126.12252	40.560932
127.086716	378.616913
131.0849	1049.162476
131.092697	39.162762
133.100311	216.783478
133.116821	14.090054
138.125824	76.176544
143.081238	3614.2229
143.095123	69.951218
144.078735	58.627052
147.08107	81.638084
149.095932	1472.910767
151.111206	758.953491
152.108459	52.846901
153.10173	126.536308
154.12233	416.588531
155.081223	135.143387
166.121933	409.201508
178.124435	24.022556
180.102188	652.738037
180.173889	39.997272
181.095734	123.186165
181.170746	26.983301
192.100021	26.944078
192.107727	35.86272
193.105759	50.04612
194.117813	80.297783
206.188324	44.418297
210.113754	78.460014
234.185852	843.539795
262.180298	11843.838867
262.19519	56.948597
263.195068	94.246231
264.176819	71.668861
289.153961	51.828568
291.166901	25.236431
291.170563	411.841217
352.176178	51.071114
352.185669	464.491943
376.25946	210.616516
404.255066	9067.873047
405.562164	19.67345
406.255035	27.202192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215923
PEPMASS=301.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL36190 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCCCNC1=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H15F3N2O2/c15-14(16,17)10-5-3-4-9(8-10)12(20)19-11-6-1-2-7-18-13(11)21/h3-5,8,11H,1-2,6-7H2,(H,18,21)(H,19,20)
INCHIAUX=FYRIJDZRGMARMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215923
SCANS=4440
56.048954	343.728088
57.069984	60.623085
69.070061	143.067902
70.064476	286.018646
82.065247	60.10923
83.047745	70.327072
84.080406	4249.141113
123.078842	54.900063
145.025375	2868.797363
172.03447	66.494576
173.020813	3297.531494
173.034073	482.279663
283.103668	287.367279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215924
PEPMASS=370.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8233841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CS(=O)(=O)N2CCC(c3ccc(F)cc3)CC2)NC(=O)NC1=O
INCHI=InChI=1S/C16H20FN3O4S/c1-16(14(21)18-15(22)19-16)10-25(23,24)20-8-6-12(7-9-20)11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H2,18,19,21,22)
INCHIAUX=XEOZUNWHXSYISM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215924
SCANS=4441
42.033539	126.066353
44.013512	83.39637
44.049465	95.807632
55.054073	61.209282
56.049477	1023.191772
57.033318	83.288094
68.049309	88.829018
83.072868	246.325409
84.043579	765.267944
102.055046	110.433578
113.034775	131.796188
120.011833	116.926811
127.050018	204.872192
135.059143	102.359917
162.057388	51.301712
163.102783	28.085436
178.103668	317.772705
180.118973	2196.111328
191.013428	371.079285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215925
PEPMASS=458.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cccc(CNc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)c1
INCHI=InChI=1S/C27H31N5O2/c1-4-32(5-2)14-15-34-23-13-9-10-20(16-23)18-28-27-29-19-22-17-24(21-11-7-6-8-12-21)26(33)31(3)25(22)30-27/h6-13,16-17,19H,4-5,14-15,18H2,1-3H3,(H,28,29,30)
INCHIAUX=FPQSMZBBNHABRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215925
SCANS=4442
24.527025	14.408524
41.040684	36.244637
42.033192	185.823624
44.049335	1478.853638
44.054802	122.913963
56.049202	2667.712891
58.065041	1772.227539
67.054024	58.685627
68.050163	93.15873
70.064774	1966.422119
70.072388	58.983536
71.06723	52.358086
71.081543	27.873257
72.080429	5228.573242
72.087433	154.9552
77.03791	34.287022
79.054016	304.087463
84.080612	924.884888
86.090149	19.332575
86.096001	924.267395
86.101776	48.072884
91.053894	402.014587
93.071007	93.427963
96.080673	47.898335
98.096397	1136.0354
99.103935	2564.029297
99.114883	45.296452
100.074791	66.058838
100.093018	51.697021
100.111794	12548.000977
100.121742	170.699554
100.989471	18.367374
101.133621	24.722864
105.070023	402.078949
105.081512	12.665461
107.048798	190.450027
107.084793	435.394043
109.101761	42.936497
117.06971	169.163086
122.060921	51.679352
133.064713	578.789185
133.076233	45.918442
133.085739	50.473991
135.079926	927.467163
162.127441	33.48727
177.114502	70.867653
178.159943	43.482044
206.154068	7975.041016
206.165283	62.556583
206.173782	27.395428
207.154449	232.684158
207.478195	14.756546
207.919937	13.685252
253.102264	17.266634
265.105865	181.518661
357.134003	82.672455
359.14917	77.703415
385.160339	103.119934
458.25528	3646.665771
458.286774	31.421968
458.29953	13.339449
460.268585	26.813082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215926
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215926
SCANS=4443
42.033615	163.603058
51.021786	21.657198
55.054028	323.108795
56.049786	426.725098
58.064648	69.951309
67.018135	478.195251
68.04998	92.720779
69.056595	46.895542
70.064613	529.432007
70.068199	110.421867
71.048737	152.621262
72.080818	261.265015
73.06469	237.343994
74.059814	271.535004
77.038429	37.098232
78.042534	46.605061
79.054672	40.072536
84.080231	6235.870117
84.088326	54.718254
91.054169	55.074509
96.079865	392.563385
98.096199	248.460907
99.045219	51.372784
102.091003	541.544861
104.057701	52.392002
105.069397	960.149475
105.196144	36.470814
107.04895	577.745483
108.079887	64.696724
110.09597	4216.089844
110.105774	58.605003
110.910568	12.680021
111.093208	12.666531
111.626091	10.966788
112.111412	169.364578
115.05349	35.332172
121.062599	10.963675
128.10643	1391.051514
133.064606	1314.637939
140.061203	11.279572
146.111618	20.032843
146.118683	234.555756
150.091232	39.971992
156.080444	52.304405
168.099396	100.8414
168.101624	324.721191
171.106293	54.48074
178.833054	32.521236
180.080109	57.807362
180.101486	37.967262
181.078339	36.060272
181.090668	46.213383
193.087158	13.8262
200.036667	20.961557
204.137985	286.830078
208.077393	50.781574
209.084183	130.898392
210.091919	156.444489
222.1492	6588.854004
222.162933	14.519892
222.171387	14.75108
226.087097	323.577545
226.100769	42.469334
236.067154	49.935081
237.07933	83.3358
238.072617	54.173374
239.082336	56.322002
240.159409	10760.755859
240.179443	60.907475
241.008698	10.110351
254.082611	122.25988
267.086456	122.960251
267.09198	27.305683
268.102875	55.43346
269.104706	557.566956
271.100861	15.201531
281.092285	39.544739
283.071564	277.7659
285.098328	27.739214
287.100006	30.280033
298.089874	28.18671
298.094727	268.718201
301.083679	461.451111
315.097321	21025.693359
315.119171	135.263229
315.447235	22.05386
316.640991	19.203018
316.666138	15.171938
316.69751	18.27187
316.898621	10.33126
317.110168	120.892136
331.096954	29.048807
384.153412	20.559637
387.153717	32.012577
522.221985	64.620872
554.246887	98.058052
554.253235	247.742477
554.277222	22.402822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215927
PEPMASS=576.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215927
SCANS=4444
43.017441	49.903515
107.085777	29.872618
110.095612	62.51543
121.100754	35.21524
169.088638	38.04858
222.14859	176.257645
244.123749	45.664814
244.131165	138.360672
293.13858	30.414747
355.089325	162.911331
576.230408	33.536602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215928
PEPMASS=541.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Romidepsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)
INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215928
SCANS=4445
43.017181	31.459599
55.053951	276.98877
56.049141	95.379097
72.080582	2089.554688
73.010391	37.978455
73.076447	44.494221
74.00531	223.581436
77.039825	46.259514
78.966545	79.28141
79.05394	511.950317
81.069122	113.182808
83.047714	30.134943
86.004745	43.099453
88.013611	33.0014
95.071007	90.582336
97.011414	246.155914
98.059555	238.757523
99.025055	123.078011
104.983292	100.101822
105.069252	95.445908
105.976486	89.044952
107.048409	1259.937866
107.056747	86.51088
111.024872	239.507217
112.037689	17.463171
113.041138	141.823196
123.041924	52.470333
123.082603	23.075848
124.075951	88.570984
125.068802	111.659508
128.052383	250.908493
136.075012	77.261612
137.059006	35.281361
139.02063	152.169647
139.057251	27.988354
139.085175	15.120242
141.036133	136.827332
145.013809	276.687988
153.065765	197.287704
155.117462	81.311897
155.126236	63.744453
156.047989	53.241043
167.082001	39.15173
172.024719	83.12693
173.009338	141.062943
176.107422	58.489735
178.123093	432.63092
179.115753	71.374588
179.122223	56.963001
180.048248	52.823299
180.139297	434.162872
185.037903	110.770622
195.076309	61.980247
199.053894	90.098099
201.124939	54.073753
206.109512	32.077957
206.1185	519.1521
206.133377	19.046926
207.112122	140.138733
210.095459	125.03183
212.10994	147.900421
214.037766	47.775635
222.122528	65.283783
222.128571	34.460468
239.08609	58.268734
239.116791	12.267115
240.104248	113.579887
242.099655	34.740276
244.081757	721.492859
246.076736	37.592922
250.118362	150.922821
272.075134	225.682846
278.113831	431.441284
285.10907	357.637512
287.104309	21.899712
295.116333	30.428209
310.086517	131.966171
310.095428	35.745872
313.100494	97.10611
313.106598	191.445328
325.068665	41.66309
342.179657	37.228592
396.13797	30.17275
424.13623	86.205223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215929
PEPMASS=563.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Romidepsin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O
INCHI=InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)
INCHIAUX=OHRURASPPZQGQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215929
SCANS=4446
43.017811	37.117706
73.064369	15.001357
81.069092	19.614458
82.94558	14.541104
97.028351	23.683357
99.044304	32.550632
137.098969	14.493657
222.09758	14.092631
237.107285	20.148199
288.042389	18.808987
293.132812	14.869102
335.082001	14.093842
355.179871	23.975435
363.079285	29.564081
464.128021	120.13369
464.132172	47.800373
464.149567	18.079134
497.235779	26.250469
497.240875	12.533329
535.200439	11.806026
563.193665	83.798477
563.199219	441.056061
564.196838	20.192093
565.188416	40.32711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215930
PEPMASS=436.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215930
SCANS=4447
43.017609	349.097809
70.06366	17.434122
80.947609	52.345299
87.02565	307.075958
114.037018	2438.945312
114.043587	98.312439
137.015228	67.305099
142.034103	114.824173
150.010757	133.02121
160.042374	1371.28064
162.010117	225.297897
164.025558	720.742615
166.024734	146.133698
178.005478	744.591125
206.038162	262.437592
220.013596	57.524101
220.017975	112.401222
222.029343	153.335297
231.033844	34.715279
277.036865	588.895203
279.031128	72.076393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215931
PEPMASS=458.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2ccccc2Cl)no1
INCHI=InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
INCHIAUX=LQOLIRLGBULYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215931
SCANS=4448
56.049664	73.375595
71.069748	80.90638
100.112701	185.851852
645.810486	10.491707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215932
PEPMASS=474.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=110283-79-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
INCHIAUX=CMHQDSBIBSKHFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215932
SCANS=4449
67.054993	38.099606
68.049927	70.895287
72.043617	79.742233
79.055481	40.629261
80.050117	106.299393
83.04689	25.234032
96.081512	26.461882
109.102196	32.434124
122.059654	60.131607
124.074722	158.170609
126.086647	41.740341
140.070084	522.849426
152.070831	221.023193
154.088058	100.816566
165.069427	2064.821777
165.076797	108.732239
165.08342	57.003036
168.065582	86.39344
169.064346	33.349407
170.081085	2325.615479
170.095337	39.802612
214.05899	1654.907471
214.075043	41.26614
233.054977	250.365265
234.050537	29.838392
234.065231	2219.823242
234.079941	28.154867
263.042877	99.307144
263.048615	247.444763
283.053833	6216.912109
283.067047	48.381897
283.081604	23.983114
283.171539	23.020849
284.069489	43.461693
301.037201	84.140633
301.044281	263.603577
302.732971	13.368567
303.060211	50428.742188
303.082336	489.644958
304.076691	100.257492
304.331818	19.747234
304.363647	26.34539
304.38678	29.746435
304.466766	28.464611
304.497711	25.130615
304.818359	30.597136
305.010345	18.475458
305.341766	14.266559
305.841125	24.777491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215933
PEPMASS=378.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-782443 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccc(NC(=O)c3c(C)nc(-c4ccc(F)cc4)cc3)c2)s1
INCHI=InChI=1S/C21H16FN3OS/c1-12-17(8-9-18(23-12)14-3-5-15(22)6-4-14)21(26)25-16-7-10-20-19(11-16)24-13(2)27-20/h3-11H,1-2H3,(H,25,26)
INCHIAUX=QBATWTOFDFHEDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215933
SCANS=4450
42.033554	43.751347
63.022709	47.960503
65.038269	554.702576
66.033302	290.417511
69.97654	23.707603
90.033119	37.675671
91.040718	51.982624
92.048637	977.239319
92.065742	51.52235
96.035545	26.805481
105.067261	25.625656
109.043823	148.914246
118.028336	120.975311
121.045197	64.08728
122.003815	41.8423
122.039566	418.965454
124.021194	92.819771
125.004959	133.73111
132.068176	51.618259
133.044876	703.217041
136.038162	22.990643
137.029297	94.51123
139.05278	191.094131
145.045227	138.14743
146.040482	45.42326
146.05127	216.545197
148.021851	100.449966
154.059219	40.616978
158.037613	77.770767
159.059799	3739.792969
159.07486	48.628464
160.069122	16.173637
163.03186	176.93132
165.048477	986.249023
166.031189	173.426529
166.036835	33.278183
166.063889	351.601868
169.043716	144.33905
171.046844	231.07785
176.02713	64.862404
184.053955	29.625471
185.063232	1620.345093
185.069931	14.992687
186.056351	60.620781
186.071442	9887.064453
186.078674	15.945959
186.083755	106.134979
186.091843	20.626207
186.867218	14.385794
187.081528	15.782488
187.093414	22.276707
188.087234	744.84137
188.097519	22.147093
189.049393	32.148228
189.168182	35.035301
191.027481	175.819946
204.082962	19.078934
214.066376	12788.099609
214.082092	33.218517
214.0896	19.944309
215.03392	14.174528
215.074905	58.399265
215.423828	11.451081
216.342987	10.155451
216.377991	12.684625
337.077515	53.307919
338.080017	17.566273
343.075684	35.250359
360.095581	86.958473
361.081146	20.395739
362.074951	37.692619
378.106598	9666.181641
378.130646	45.616161
379.197571	16.336266
380.101654	162.539993
380.1315	25.109594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215934
PEPMASS=435.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanifibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2
INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215934
SCANS=4451
23.873678	10.700755
43.016624	112.087173
123.079636	78.261513
130.063187	283.746033
134.005981	2391.707031
135.013153	4338.455078
135.021927	374.689606
143.072662	595.987549
152.018219	208.291702
155.071518	70.96981
162.010925	927.447876
164.025772	3015.979492
166.022949	244.404907
177.032852	1228.525269
178.041397	5627.442871
180.038834	228.314346
183.989456	77.503777
190.041916	477.316986
191.013062	207.083023
191.048859	688.351074
191.058868	129.45871
197.96846	532.362915
209.0215	70.0
219.044754	959.284729
235.036179	88.409058
237.055176	3308.197754
289.215637	122.386414
433.257568	169.102264
435.23053	125.07547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215935
PEPMASS=417.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanifibranor [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1cc2c(ccc(Cl)c2)n1S(=O)(=O)c1cc2c(cc1)ncs2
INCHI=InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
INCHIAUX=OQDQIFQRNZIEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215935
SCANS=4452
20.442841	11.0
28.413094	105.0
33.999908	11.0
49.791756	11.0
67.055305	108.0
69.032288	64.0
69.070137	59.0
72.051613	110.0
74.955971	11.0
79.053101	75.0
81.069702	196.0
87.079796	91.0
91.053474	120.0
95.815575	11.0
107.085777	170.0
112.871529	11.0
113.058487	89.0
123.079117	90.0
125.057701	124.0
138.097198	99.0
149.095901	77.0
149.130417	70.0
176.118408	122.0
184.074677	69.0
204.281601	11.0
231.213043	11.0
240.78154	11.0
251.203262	54.0
260.173645	101.0
295.152161	71.0
298.106018	95.0
300.088898	57.0
309.198029	11.0
319.175323	68.0
415.300812	96.580811
417.261627	139.925415
417.281311	176.0
419.191376	88.0
419.278198	84.0
505.006378	20.0
516.806458	11.0
541.999512	11.0
568.855469	11.0
623.448486	11.0
626.778442	11.0
650.128296	11.0
750.135376	11.0
775.047058	11.0
959.617432	11.0
960.571228	11.0
1117.018799	11.0
1123.368774	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215936
PEPMASS=469.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCC(=O)OC1(C(=O)CCl)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H33ClO5S/c1-22-8-6-15(26)10-14(22)4-5-16-17-7-9-24(19(28)12-25,30-20(29)13-31-3)23(17,2)11-18(27)21(16)22/h10,16-18,21,27H,4-9,11-13H2,1-3H3
INCHIAUX=QVQZENCUDOOMAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215936
SCANS=4453
43.017857	332.980103
48.983582	164.065643
55.017265	164.600296
55.053497	238.51033
61.010342	1108.782471
67.054321	385.971222
69.069412	324.168152
76.977325	352.870209
77.038452	522.666687
79.053383	469.550873
81.068901	420.387909
83.049103	588.245605
91.054031	927.65564
93.070312	937.208008
93.618813	11.412242
95.085136	395.346588
97.06385	1157.578247
99.045898	157.820053
105.069366	1210.030884
107.048889	181.411499
107.084045	574.154663
109.064529	528.140442
109.101379	154.179199
116.061478	75.595871
117.069763	809.187317
119.085083	707.844238
121.06443	7876.936035
121.102631	184.174759
123.080162	1538.75769
128.062973	273.354706
129.069946	695.75531
131.08522	983.590088
133.06337	308.598114
133.10054	691.797241
137.095718	98.861359
141.068008	307.699127
142.602066	11.824484
143.027512	164.787613
143.085281	1039.650513
145.063278	104.52655
145.100891	918.648743
147.080231	391.776825
149.092072	131.677734
154.077698	174.538345
157.099945	349.609039
159.079269	202.395264
163.113007	377.058289
167.085373	372.598419
169.042252	154.400452
169.10173	1013.581238
171.080261	173.890121
171.11676	272.47345
173.095108	536.893799
173.131805	164.49411
175.110764	172.623886
179.063293	101.579643
179.084885	209.14267
181.099472	178.272858
183.11795	190.299637
185.096039	490.185883
187.111542	390.784668
194.10701	94.122421
195.09256	66.412239
195.117661	164.906342
199.112808	182.794571
203.071213	105.334808
205.079269	338.927734
207.117752	227.297928
209.1315	410.24942
217.105988	140.547195
221.07283	289.98822
221.129898	93.55899
223.090714	402.130524
223.108627	99.640854
226.104187	70.106194
226.168381	85.755165
227.142563	85.404129
231.092667	78.710175
233.129974	100.657082
236.150986	134.003677
239.147018	90.53466
247.149094	115.261063
249.104248	256.48111
249.165085	266.386414
252.150085	81.963127
253.159409	702.132019
261.103149	77.848816
261.164062	73.114304
265.160126	51.648968
267.175201	834.217957
268.181519	1849.427979
273.164764	433.992065
278.16507	127.636429
281.149841	390.961426
285.137848	95.085541
287.120361	370.686584
291.17337	737.565369
296.177002	392.915222
303.146057	320.584839
309.182587	162.759598
327.150787	585.478455
345.160706	946.437744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215937
PEPMASS=499.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215937
SCANS=4454
39.022984	1496.579956
41.038219	2824.428955
43.017624	6693.140625
43.025269	100.879662
43.053856	425.728973
67.053719	112.19503
69.033592	113.681885
69.064514	118.120338
69.069366	11345.413086
83.048164	129.571228
91.05497	114.65284
93.502213	25.905951
95.049217	162.081619
103.054375	252.958527
107.04834	469.112091
109.063248	281.105164
111.044746	1513.977295
121.065414	377.307129
123.043526	2460.942871
131.048462	398.792542
133.062851	187.633484
135.044724	224.61412
137.059753	3491.599854
147.037109	131.525574
147.043915	1061.936523
147.081207	112.677704
149.059891	2519.699707
149.095901	105.383125
151.075897	1424.417725
153.05394	1001.929199
153.06456	68.78286
153.090439	2154.917236
159.075241	104.886589
161.060181	676.719666
163.075699	444.394989
165.055023	1712.595703
165.090988	4232.941406
175.075455	762.830505
177.091675	1351.629517
178.055252	64.318115
179.069748	2362.075684
179.107285	2918.933105
189.090698	1192.019165
191.070724	1076.909912
191.081924	92.756569
191.109146	573.715027
193.086823	2441.805908
193.125061	465.774048
195.101959	7861.380859
195.114563	89.159058
207.063309	419.907654
207.102173	4010.144287
218.126099	220.55043
219.064697	687.023621
219.139511	737.829651
221.11972	453.973724
221.153687	8114.975098
237.051971	62.402485
237.075424	11932.874023
245.152145	162.679138
249.075485	584.816833
263.127136	481.36795
263.163757	4037.98291
305.137726	214.198563
393.207031	200.539429
411.21698	170.968216
439.228302	102.811905
457.221527	524.347839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215938
PEPMASS=521.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ablukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCCOc2c(C(C)=O)cc3CCC(C(=O)O)Oc3c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C28H34O8/c1-4-8-21-23(12-10-20(17(2)29)27(21)31)34-13-6-5-7-14-35-26-16-25-19(15-22(26)18(3)30)9-11-24(36-25)28(32)33/h10,12,15-16,24,31H,4-9,11,13-14H2,1-3H3,(H,32,33)
INCHIAUX=FGGYJWZYDAROFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215938
SCANS=4455
449.197571	58.878212
521.213989	2643.822021
1002.949402	10.597556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215939
PEPMASS=349.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFINACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1
INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
INCHIAUX=NFEZZTICAUWDHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215939
SCANS=4456
23.543587	135.0
29.020157	120.0
41.039246	74.0
42.033985	1788.340454
42.569515	52.0
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44.04958	115.0
45.035931	110.0
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55.0294	440.0
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62.124496	112.0
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69.069458	684.176453
70.040428	1168.0
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70.065575	102.0
71.036507	60.0
72.585693	41.0
77.039612	207.0
79.053787	656.147644
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80.05024	105.0
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82.038162	99.0
82.066261	1009.44873
82.07164	202.0
82.078003	124.0
82.405594	47.0
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93.069878	320.0
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95.08519	1197.0
96.080162	1548.0
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101.039322	86.0
101.98085	99.0
102.832748	146.0
108.036522	108.0
108.083206	176.0
110.071922	175.0
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111.066124	125.0
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120.056664	77.0
121.043312	862.0
122.09713	678.607361
122.104576	120.0
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124.076767	422.0
124.112099	12680.801758
124.120811	168.0
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127.035049	5511.406738
127.044205	114.0
127.961082	65.0
133.044373	709.085938
134.096588	78.0
135.060577	923.55011
136.860611	64.0
138.09375	201.0
139.035446	266.0
139.099335	417.0
141.016022	922.0
141.051636	2156.256836
141.063248	53.0
143.054993	122.0
145.04538	3041.047607
147.062393	96.0
152.041962	231.0
153.0513	598.924988
154.050522	82.0
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155.067322	1047.021973
159.059509	129.0
162.034592	90.0
163.054031	677.0
164.043442	1430.0
165.031174	122.0
165.051117	7600.143555
165.061447	88.0
166.045578	95.0
166.217651	56.0
167.066666	896.0
168.030792	120.0
168.040146	150.0
170.07695	128.0
173.04921	396.0
180.062286	182.0
182.079483	84.0
183.061935	4847.224121
184.815109	43.0
188.48642	92.0
191.817337	50.0
193.054855	85.0
194.07312	149.0
194.086304	105.0
201.107208	201.0
204.059631	98.0
205.086227	108.0
207.083878	95.0
212.090546	785.069519
213.102737	107.0
213.111969	104.0
215.528503	66.0
216.05455	89.0
230.135147	83.0
233.11441	202.0
234.084976	800.0
238.100784	211.0
245.707886	78.0
247.123062	82.0
249.130432	647.384216
249.136169	520.615784
252.092957	996.436829
253.191605	43.0
262.14032	2621.828125
262.153931	59.0
265.122284	116.0
266.138519	138.0
280.150116	5984.0
281.114716	89.0
282.604492	59.0
331.172852	519.452271
331.189697	77.0
333.81015	46.0
349.170227	211.399994
349.185394	1863.668945
1158.102905	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215940
PEPMASS=533.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Onvansertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1
INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215940
SCANS=4457
42.034157	713.0
56.050495	129.07074
58.065216	1224.949829
68.049149	101.428154
70.065277	8017.303223
70.075409	30.192184
71.073425	106.716766
72.080376	309.191528
82.065254	215.939178
83.061005	150.445618
84.081161	60.803284
97.076271	808.351013
97.086105	45.16785
106.064636	92.346413
131.061249	80.551773
301.1203	153.204727
355.126953	43.324123
360.144348	78.195953
373.138245	239.004333
373.196289	53.478634
384.161102	38.972492
387.156097	403.285797
398.163605	63.312374
401.20401	76.382233
402.166138	298.347412
403.114166	52.501621
412.187256	284.348938
415.17627	1004.9505
430.198303	1868.637695
435.182587	66.796982
442.158356	98.625999
443.145874	196.963989
444.177246	89.926537
447.203796	42.242775
447.228119	157.536453
455.148438	41.360073
457.122955	128.594223
457.189026	52.21048
459.137238	137.060257
460.208405	141.357498
470.151581	69.68261
471.159821	56.60762
472.168182	543.971436
473.153992	941.603943
485.160217	57.096748
486.186401	443.176056
488.202118	186.917404
498.18689	552.488708
501.172333	2583.997314
515.217285	165.929245
515.975525	89.140099
516.171997	44.081692
516.196777	23346.496094
516.283386	20.084564
517.759583	37.983986
517.776184	29.403008
518.188538	164.694031
518.348267	24.395905
518.602722	38.689571
533.223267	8181.742676
535.696228	12.830209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215941
PEPMASS=264.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=protriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21
INCHI=InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215941
SCANS=4458
44.049458	375.935089
51.023651	84.814613
53.039322	20.656471
55.054634	199.730392
65.038681	485.404266
67.055099	79.386986
70.065002	155.575714
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84.082146	77.284767
91.054413	6765.670898
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103.053734	553.021912
103.063057	57.759441
103.443649	14.632003
105.069931	1770.900879
105.079811	43.766705
115.054184	2695.566895
115.068382	17.43335
117.069756	5250.328613
117.078674	19.850674
117.088348	13.690066
127.053719	735.500549
128.073029	33.510715
129.070007	2018.589355
129.079681	62.410286
131.0849	188.371918
141.069839	540.927429
145.066208	73.190147
152.060928	274.198853
153.069397	1307.187378
155.06012	296.098938
155.085541	5957.148438
155.092575	73.764458
165.070053	1429.996338
167.09259	76.731796
178.077423	2853.287842
178.093109	43.564102
179.09787	39.803032
189.069504	791.186707
189.07756	39.239899
190.082977	32.482693
191.036179	25.568787
191.085541	14695.248047
191.098251	126.23159
191.103821	37.240391
192.102158	21.541555
192.108414	45.255264
192.320618	10.447478
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203.085922	994.489746
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215.082367	75.81559
217.101822	359.560242
218.1091	1275.803101
218.117508	44.008053
231.117981	502.560822
233.133163	1829.210327
264.174896	764.101379
265.170898	40.756889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215942
PEPMASS=334.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
INCHI=InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
INCHIAUX=NUNIWXHYABYXKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215942
SCANS=4459
21.370911	88.0
28.247818	93.0
36.180634	128.0
56.359928	11.0
72.08078	105.0
88.075981	59.0
139.05397	121.0
150.68309	12.0
160.504791	87.0
162.558807	109.0
164.5755	130.0
165.004944	121.0
165.039246	110.0
165.069733	19970.0
165.084213	322.0
165.204742	53.0
165.388489	80.0
165.568298	56.0
165.671387	62.0
165.750229	21.0
165.800797	16.0
165.875626	33.0
165.95047	13.0
166.031418	22.0
166.051651	104.0
166.077576	30852.550781
166.089828	173.0
166.110352	32.0
166.219681	46.0
166.270309	34.0
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166.68573	24.0
166.695862	13.0
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167.213364	26.0
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167.278351	37.0
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168.067444	30.0
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244.957581	94.0
244.996124	23250.0
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245.03624	73.0
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246.015717	74.0
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247.575089	16.0
248.599243	12.0
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907.857361	11.0
1107.642822	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215943
PEPMASS=310.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
INCHIAUX=MJFJKKXQDNNUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215943
SCANS=4460
28.975216	49.286312
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42.034332	526.318604
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112.112022	8013.791504
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123.025841	156.912857
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152.061951	73.246628
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170.111771	52.086906
197.041946	11382.59082
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199.031738	20.678629
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211.057755	261.902618
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221.042358	175.048843
223.056915	428.070312
234.050659	55.534882
235.059723	182.398804
237.073288	422.399292
237.078415	51.59972
251.090103	37.067318
277.104523	100.976593
279.120667	1817.478394
279.129364	27.977535
280.11557	45.889565
281.114716	28.952709
308.144653	139.019028
310.162689	11649.84375
310.181091	43.469349
311.152344	57.226135
312.158813	90.862251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215944
PEPMASS=443.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215944
SCANS=4461
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194.154083	33.471119
222.149414	2959.303467
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307.23703	124.045952
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401.243591	43.754044
443.290619	12099.816406
443.311279	231.595398
444.813904	26.718424
445.294495	45.769016
445.377197	21.511461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215945
PEPMASS=505.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215945
SCANS=4462
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508.969849	68.0
510.583313	55.0
510.696899	16.0
512.039429	24.0
892.988403	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215946
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atropine oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=HGWPFSBHDACWNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215946
SCANS=4463
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140.994507	15.357689
158.115417	390.661499
200.142639	84.275803
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272.165497	571.000122
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288.158997	446.171906
289.16861	1342.854614
306.170319	19348.894531
306.189453	72.103233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215947
PEPMASS=321.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befuraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1
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INCHIAUX=SRIJFPBZWUFLFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215947
SCANS=4464
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230.098724	128.412277
235.075134	418.868378
278.118011	216.199799
321.159027	482.274261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215948
PEPMASS=442.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vilazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1
INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215948
SCANS=4465
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442.223724	7819.82373
442.246613	28.856049
443.209045	922.374329
444.245972	53.448925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215949
PEPMASS=464.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vilazodone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1
INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215949
SCANS=4466
29.05401	11.0
139.000275	96.0
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421.416138	11.0
464.20343	264.0
464.230164	102.0
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1125.633911	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215950
PEPMASS=522.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11198988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1
INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)
INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215950
SCANS=4467
65.039139	62.479111
67.054161	63.445282
77.038094	200.731918
80.062088	65.996834
91.054352	1954.019165
93.069138	338.184021
95.084801	59.815472
105.07061	42.626503
106.040833	309.196381
108.056801	281.868195
119.061295	104.176506
121.02755	68.351013
121.064514	549.568054
123.044167	134.862625
123.080528	973.490784
135.043411	307.905609
136.052094	4467.046387
138.070435	43.053448
139.076202	33.769295
148.050705	44.982819
151.039566	563.518127
151.075684	475.451752
153.092178	350.376404
165.054306	450.396088
166.062469	17199.064453
166.07814	81.21814
167.33165	15.983953
181.06897	39.890102
181.085739	15954.285156
181.098038	83.227013
182.062973	12.247185
182.099594	50.499889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215951
PEPMASS=544.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11198988 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1
INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)
INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215951
SCANS=4468
166.060898	64.433136
181.081757	60.450397
261.143311	116.436981
442.23288	143.473404
544.263123	285.999908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215952
PEPMASS=418.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pexidartinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1
INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215952
SCANS=4469
65.038635	90.361961
67.041557	380.996765
78.03447	63.120312
79.039429	116.951942
80.049339	126.124817
83.030365	124.271698
94.052628	2767.55249
105.044197	30.532286
106.053215	119.631538
107.060158	2486.352783
107.065842	84.848602
110.039757	1807.148926
113.020439	51.980331
120.021797	47.356644
133.026428	348.292847
138.010971	119.661644
140.030563	1319.218018
145.062592	79.568039
160.03688	5922.95166
164.013489	240.153885
165.02121	7757.177734
165.030609	93.245529
165.038467	111.806931
165.75885	21.270235
165.791977	22.038074
166.010818	77.738022
167.01799	576.023621
178.047913	45.923786
180.031677	79.056587
194.070923	47.604919
207.07872	51.716827
222.090057	144.606369
223.096817	407.243103
241.037735	289.841156
254.090164	660.809326
257.058594	4041.43335
257.075226	52.373684
257.935364	18.939703
258.066254	9256.443359
258.078033	37.592014
259.055542	382.585266
260.076294	85.661118
266.090546	285.976593
271.072968	39.502029
418.103973	6164.303711
418.178864	54.043137
419.675232	19.56826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215953
PEPMASS=386.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifeprunox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1
INCHI=InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
INCHIAUX=CYGODHVAJQTCBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215953
SCANS=4470
42.033829	74.447556
56.049831	901.73938
56.058796	51.708836
58.065376	90.990082
63.022736	42.045898
68.049149	38.315914
70.064606	31.337454
83.060127	85.786728
84.069481	53.956638
91.054634	47.830872
94.029205	32.341228
106.026352	25.405624
108.044144	47.676476
118.063828	25.962214
128.061539	326.085083
133.039886	107.100533
133.07605	36.577492
134.042313	39.708675
134.059128	74.266647
141.070831	400.487
147.053101	40.027763
149.043045	49.565372
149.069656	70.624283
151.054276	345.886536
152.061813	6140.624512
152.074966	82.634216
161.03421	370.633911
161.043625	28.661926
162.053894	54.802044
163.050812	634.7323
165.069489	4947.1875
165.077866	24.755522
166.090622	70.00087
166.875854	24.296043
167.026276	95.709457
167.037415	19.222517
167.075607	13.080168
167.085388	35541.953125
167.100327	218.090057
167.11792	12.567744
167.197357	37.783245
167.297424	25.466965
167.459183	31.165249
167.979889	34.72744
168.078613	16.43676
168.164322	13.063347
168.201599	17.939116
168.6427	27.502052
168.71785	13.531223
168.953354	18.358534
168.983948	10.071762
169.006058	14.256361
169.302887	16.684689
173.033264	84.523483
174.297745	15.469501
177.065613	3186.764404
179.05835	36.805779
189.065842	714.567017
190.061554	461.76535
190.147873	15.324383
201.066544	174.42392
218.092056	3068.618164
218.106369	29.003994
219.08963	35.007057
219.481308	29.304449
343.14566	210.965332
343.161072	14.722585
386.186096	457.422241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215954
PEPMASS=288.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYPROHEPTADINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1
INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215954
SCANS=4471
29.911928	15.205987
38.01503	47.728844
41.038933	191.452744
41.82576	35.31316
42.033756	614.985535
44.049557	871.171204
54.037304	59.563175
55.041618	245.082962
55.053513	41.582279
57.057598	37.380619
58.0653	877.440308
65.039146	191.666199
67.041939	257.29303
67.05442	1530.810913
67.062447	32.902164
70.064964	1472.698364
77.038818	215.230316
79.054329	307.42746
80.049614	259.346741
81.057251	707.105164
81.069901	86.273491
81.978081	24.765463
82.065178	3356.599121
91.054115	1584.862549
94.06514	1157.778809
96.080917	9227.701172
96.092346	162.904938
97.088501	1298.077271
108.081863	130.379776
110.096565	550.701599
115.054245	1072.245728
116.060463	88.997925
117.069679	881.108948
127.053612	44.206417
128.061584	437.028412
129.06958	1179.659424
141.069992	587.650696
145.064392	60.410454
152.060974	203.061462
153.070129	484.015991
155.058441	76.523048
165.070541	599.064148
167.073257	44.199532
167.085693	372.554047
178.077393	563.673767
184.111176	68.663071
189.070496	174.081436
190.087326	31.749155
191.072922	56.710896
191.085358	5839.924805
191.104202	75.699226
191.108856	29.109774
191.742569	15.213054
193.101654	271.563232
196.111389	886.670593
197.119705	537.876038
202.077469	836.190857
202.088272	69.104568
203.077591	39.74387
204.087341	28.947113
205.098068	143.64566
205.100357	554.369629
215.085922	1366.209473
216.084839	22.30138
216.092804	1232.05249
216.301636	19.339788
217.101349	1452.680908
227.087784	22.735641
228.093338	123.085442
230.107285	301.236145
230.124603	22.067648
242.055771	25.395067
242.109421	172.357651
245.13118	367.523254
260.146301	31.515522
286.155548	37.308922
288.175079	4017.544189
288.187317	79.715256
288.198334	42.11578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215955
PEPMASS=396.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)
INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215955
SCANS=4472
21.843616	18.625671
41.040203	123.348801
42.034248	741.09436
43.054089	84.796265
54.03508	98.209427
55.054443	2443.289062
55.062241	12.162777
56.050117	166.613983
58.065228	791.024231
58.453587	30.852247
68.050232	200.851044
69.057785	340.469086
70.065277	6981.787109
70.072868	108.292633
71.072517	525.431458
83.085243	125.942581
84.081276	390.868713
95.07122	28.938395
96.080566	362.082642
97.088737	2470.767822
97.094986	84.062401
97.102455	23.144711
103.328667	23.129601
108.081421	49.766224
110.096581	2481.304688
112.019897	13.692638
112.103409	31.775286
112.112053	64929.972656
112.12001	17.918636
112.125221	639.898071
112.418152	26.647472
112.425224	13.73395
112.585945	14.94339
112.755836	14.653378
112.77478	19.801037
112.787514	22.157576
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199.037354	59.76004
226.031448	164.243546
240.086868	39.75071
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283.089447	585.708679
325.135925	193.26767
325.143219	154.912567
326.141663	26.790081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215956
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215956
SCANS=4473
48.072498	11.0
56.048374	437.0
58.065838	552.0
66.74559	11.0
70.06617	191.0
72.082108	117.0
84.080711	100.0
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91.054604	2365.0
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106.067024	119.0
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118.067017	106.0
124.114754	241.158875
133.089005	132.0
134.093918	252.0
158.643814	11.0
199.087128	95.0
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215.150528	76.0
224.141907	95.0
225.149429	79.0
225.279068	27.0
227.115021	104.0
244.137238	86.0
270.159424	2622.075195
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271.155731	182.0
271.176422	49.0
272.061676	33.0
284.173553	889.0
286.063232	52.0
286.66391	13.0
380.286957	11.0
514.031555	11.0
531.247742	38.0
785.109314	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215957
PEPMASS=567.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215957
SCANS=4474
160.038681	40.841221
301.084991	13.684691
419.090485	23.963243
567.118164	33.601383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215958
PEPMASS=545.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215958
SCANS=4475
55.019905	28.563139
129.069534	23.182638
181.065811	369.723694
181.074219	43.469246
183.061478	175.086594
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231.060379	335.191162
249.072388	2172.531494
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298.78479	36.912365
298.944702	34.673107
299.000122	30.582747
299.012604	25.060011
299.045074	70.325134
299.05426	44.807812
299.069153	43421.15625
299.078583	40.848228
299.08905	439.582611
299.260284	24.751728
299.376648	16.656847
299.570099	32.653114
300.057404	70.715584
300.095642	41.999008
300.344116	13.040612
300.394348	15.90644
300.516998	15.700802
300.552246	16.94183
300.824585	22.763506
300.9935	12.965681
301.062347	56.652615
301.084808	12.863332
301.133026	22.412785
301.519653	11.156558
302.602814	14.773595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215959
PEPMASS=400.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215959
SCANS=4476
38.964054	337.133209
38.968098	30.791033
184.076523	29.780874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215960
PEPMASS=362.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215960
SCANS=4477
43.018307	327.639374
43.022236	38.772881
77.039551	10.000371
78.033432	189.778381
107.048454	44.350094
128.061401	66.019005
129.069	219.060959
130.063644	16.595392
130.074722	59.057289
140.055695	28.199961
141.057281	54.346035
154.064957	308.644196
156.08075	1081.459961
166.064941	475.52124
167.0728	4970.346191
167.081284	77.992447
167.09053	62.985916
168.068222	35.363079
183.06778	4082.936035
183.087936	62.693985
183.107178	17.09939
183.94812	31.215975
184.011032	13.231224
184.059845	102.683716
184.075531	53125.503906
184.091599	267.242584
184.098114	11.823661
184.106598	16.728264
184.467377	30.803709
184.475769	11.756647
184.673676	10.177072
184.727264	25.110905
184.743637	16.213963
184.816711	27.841034
184.877853	11.707926
184.92038	22.351215
184.931747	11.42911
184.939789	12.160905
185.017502	24.015455
185.054779	12.322148
185.1064	14.583323
185.123047	20.299622
185.173462	16.712481
185.278915	10.386248
185.399094	20.58881
185.719696	13.471974
185.75	17.820202
185.805435	18.520166
186.229019	23.387074
199.076599	84.140434
226.086182	1103.202393
226.097412	23.364832
302.117188	31.676708
320.12735	385.457275
362.138245	400.793884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215961
PEPMASS=447.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HYDROCORTISONE VALERATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3
INCHIAUX=FZCHYNWYXKICIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215961
SCANS=4478
37.007202	58.247852
41.038685	126.998688
43.018253	471.332581
45.033825	75.665451
55.019043	133.604279
55.054031	193.744125
57.033421	141.281143
57.070061	2516.526611
67.054062	664.789795
69.033936	73.066917
69.070976	97.946182
75.043961	151.942337
77.038116	480.438782
79.054558	809.325989
81.070259	785.662476
83.048714	715.445862
85.065041	597.450989
91.054352	2124.620361
93.070168	1605.900635
94.040138	70.959328
95.085434	972.864502
97.064796	2208.623535
99.043861	181.344299
103.054832	325.718292
103.076714	321.893738
105.069786	2410.206787
107.048874	317.489471
107.085464	920.995972
107.097855	55.72366
109.064255	1211.569214
109.102455	228.562363
111.080368	164.527206
115.055382	314.533936
117.069687	1013.388611
119.048096	82.142029
119.085312	1410.70105
121.064659	9642.648438
121.10125	288.009064
123.080544	2124.555908
123.096428	69.329453
128.061707	242.797058
129.070053	1087.300781
129.077286	120.768562
131.085999	1730.273682
133.064316	231.56723
133.100723	826.18811
135.08017	797.069946
135.115494	65.025772
137.096466	310.473358
141.070129	925.377747
142.079544	289.210236
143.085495	2231.928711
145.064026	262.89743
145.101196	1849.735962
146.072754	66.405334
147.080643	680.174316
147.116776	1832.387573
148.088303	96.339241
153.069427	162.630966
155.084702	1090.848267
157.101318	1221.668823
158.072968	191.369156
159.080231	498.387268
159.115585	482.220154
161.097	387.932068
161.132507	171.880722
163.111557	625.401123
166.075302	62.964966
167.084976	200.178452
169.101288	936.780457
171.079971	274.188782
171.116959	261.181091
171.123642	67.317505
173.095917	975.94989
173.132614	245.128922
175.112488	434.929108
179.083725	132.515091
181.101227	434.668762
183.079773	131.919876
183.118057	298.978485
185.094147	267.198761
185.132553	305.803894
186.14061	95.519882
187.112091	815.946716
187.1483	111.881233
189.09169	72.758507
189.12912	382.064972
191.107559	99.977882
192.09227	80.819206
193.100464	477.462463
195.117035	137.829254
197.097229	84.306747
197.131363	464.841095
199.111252	194.586502
201.130951	83.777153
205.121689	109.135796
207.116577	245.375336
207.136932	63.950165
209.133392	752.941589
210.106018	82.347168
211.111374	212.39888
211.149078	399.109283
213.126373	234.704956
221.132797	238.530396
223.114807	65.594139
223.149185	250.047638
225.126892	560.663025
225.164764	217.825775
227.142212	174.394623
227.151489	72.443634
231.13623	81.82782
233.131851	214.327606
235.111023	126.130936
235.148666	84.482292
237.126358	90.453049
237.163086	157.176697
239.143753	732.627991
239.179718	127.528397
241.159088	128.69426
243.173767	109.818428
246.139526	86.43235
247.148056	121.324226
249.150162	80.37661
249.165451	361.505371
251.144058	396.505524
251.17157	130.12059
251.180023	198.551025
252.139801	72.531029
253.158905	570.928955
261.16626	94.418137
263.14679	71.873245
263.182281	97.431595
265.159302	185.650864
267.174408	912.39679
268.18161	1520.637085
268.191833	74.112267
269.157104	55.705078
279.173492	322.481842
281.152496	62.685753
281.189667	435.10553
283.166504	72.447121
287.197968	179.10524
291.173157	210.240753
291.179779	131.81987
294.162872	72.297134
297.185455	725.616943
299.200684	214.453094
309.184906	630.082825
327.194855	477.944489
345.207062	142.46759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215962
PEPMASS=469.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HYDROCORTISONE VALERATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3
INCHIAUX=FZCHYNWYXKICIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215962
SCANS=4479
29.69412	11.0
31.677509	11.0
56.411819	11.0
107.671158	11.0
179.698868	11.0
449.240356	11.0
473.774139	11.0
703.438049	11.0
763.884705	11.0
808.070679	11.0
1194.635254	11.0
1278.124023	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215963
PEPMASS=364.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142326-59-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215963
SCANS=4480
51.022381	109.1819
77.038635	1260.530518
90.047386	156.892914
99.000526	239.999527
105.031113	100.1819
115.053627	143.888
120.049828	144.716858
126.010818	1308.574219
128.062668	136.245972
138.009613	308.042084
152.058792	124.978493
154.00563	6751.537598
155.085449	370.817139
156.003464	623.98877
165.070328	396.2836
166.005173	1085.298706
167.070587	95.363335
168.00293	95.043022
170.073486	115.486557
179.070786	113.989243
179.985321	121.657707
181.064987	988.409058
183.081787	420.112915
190.064499	814.082703
197.060669	241.625443
207.068146	282.556
212.026947	117.465515
224.023804	191.567215
240.021133	101.577507
242.037964	200.973114
252.019318	606.14093
253.029404	3315.23999
255.024124	187.748184
258.032837	145.898758
268.013306	174.844986
270.031647	3882.826416
271.406647	39.14426
271.562988	48.957447
272.025848	230.0
283.100006	177.090958
285.114807	123.786301
304.055817	114.823471
308.090607	93.754036
311.096069	464.24411
318.07016	329.117828
336.081696	122.684593
346.062103	2234.44043
363.896515	73.149635
364.074127	23654.013672
364.096436	137.043015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215964
PEPMASS=386.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142326-59-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215964
SCANS=4481
43.017471	21.0
51.183403	12.0
277.474152	11.0
281.739136	11.0
286.36615	11.0
428.838287	11.0
504.109497	11.0
1093.470703	11.0
1105.36499	11.0
1193.96228	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215965
PEPMASS=511.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-85783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2
INCHI=InChI=1S/C29H23FN4O2S/c1-32(2)29(36)34-16-24(22-10-7-19(14-25(22)34)18-5-8-21(30)9-6-18)27(35)23-11-13-33-26(23)17-37-28(33)20-4-3-12-31-15-20/h3-16,28H,17H2,1-2H3
INCHIAUX=YGUVFPOGHIKVPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215965
SCANS=4482
42.035065	65.366646
44.04966	449.355103
51.024128	108.138718
54.251999	61.978519
56.013393	474.585083
71.988457	51.214157
72.005272	49.828857
72.04454	60659.332031
72.054695	705.037048
72.222679	10.605856
72.289742	80.460762
72.294678	40.747597
72.479485	10.110459
72.631195	10.685884
72.656418	39.194206
72.98526	16.335863
73.041588	331.274658
73.210976	21.802769
78.034355	780.173584
80.049232	148.200378
96.04747	45.376522
106.028564	14439.086914
106.039955	78.864296
124.021393	2525.26123
126.014938	62.413605
169.076767	39.191204
201.047684	194.212585
229.042572	7123.14502
229.058884	36.262241
231.038361	112.988266
252.080811	156.548386
253.086655	33.503365
287.096375	80.129349
299.100006	129.94722
299.117859	97.98996
300.097717	45.369713
309.104004	909.517273
309.112579	49.412498
315.092987	4686.936523
315.108246	79.1157
317.104736	22.878719
325.078278	55.919106
331.125061	182.346649
343.08844	1397.084351
344.101166	98.599876
361.096375	65.03582
388.145325	1044.743896
388.171844	45.255142
389.154541	51.784718
479.180573	13.070468
511.155182	575.762268
511.160675	971.358154
511.193909	66.82074
511.214783	17.345728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215966
PEPMASS=625.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215966
SCANS=4483
168.037918	56.787838
309.145538	71.502739
386.174194	188.633057
407.058197	64.701775
451.054901	2657.749023
563.194153	1432.115845
581.200806	108.218803
607.187012	1146.374146
625.196106	13411.241211
625.232178	38.011116
625.619019	18.668734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215967
PEPMASS=359.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terameprocol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215967
SCANS=4484
65.040466	91.10041
79.05481	234.750458
89.03817	104.124329
90.046547	489.763641
91.054268	2173.91333
93.070419	139.933624
105.032799	112.178032
105.069832	195.112366
107.048714	1705.222656
107.056007	102.549255
118.040939	300.246765
121.065445	618.290466
123.044472	134.945923
124.051834	336.251343
133.06665	150.123718
135.044037	915.831543
136.051834	2866.508789
137.059662	331.253113
139.076416	230.939606
147.08078	252.438522
150.068054	185.599991
151.075714	14972.868164
163.107834	28.047499
164.082138	169.317352
165.090805	393.571503
174.107162	31.650143
179.106918	942.85907
221.152557	754.060608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215968
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atropine oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=HGWPFSBHDACWNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215968
SCANS=4485
38.018642	20.35364
41.041405	364.370514
42.036568	481.202911
43.020107	261.889038
43.372639	72.451553
44.051342	674.14386
48.045792	246.201752
51.025452	57.130463
55.043346	37.945141
55.055893	334.832733
55.065006	30.036249
56.050865	483.360779
56.05468	197.101425
57.035797	91.687149
60.046093	311.928375
65.040009	744.948059
67.042686	573.522217
67.055336	9172.879883
68.050476	1476.862183
70.065865	912.27063
72.045471	820.567932
74.061035	170.273819
77.039383	6568.760254
77.048904	129.159515
78.477463	31.171406
79.055008	1585.683838
81.057999	778.846008
81.069893	624.742981
82.06559	17691.40625
82.077644	149.521606
83.080597	128.830139
83.086685	298.328949
84.044991	701.600281
85.065536	96.360481
91.054642	7353.280762
91.065933	183.868225
92.806114	42.3102
93.070351	14852.69043
93.083435	23.158524
93.980309	31.485783
94.065651	13117.818359
94.351059	23.472406
94.719078	17.262735
94.955421	25.518694
95.049339	416.45874
95.068886	22.139534
95.085846	2424.900635
96.074844	53.479725
96.081078	3355.435303
98.060303	373.659119
98.095963	1148.351562
102.046921	32.660408
103.054588	6443.076172
105.045151	127.011154
106.066002	70.781082
107.072838	325.247498
108.081429	1652.076538
110.096436	70.393364
114.091011	242.350632
121.064804	2606.24707
121.080757	86.51757
122.096558	2573.359375
124.112137	48456.179688
124.125854	484.753265
124.812988	19.889837
124.96917	25.057938
125.585609	16.253164
140.10704	19453.439453
140.12059	211.035629
140.125885	81.933212
141.116562	71.960373
158.117676	220.246124
167.071411	114.941849
272.164185	699.177917
276.157623	275.358368
288.159088	436.795166
288.167328	56.789253
289.167023	1800.119751
306.118744	100.645462
306.169922	13724.772461
306.189606	171.6978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215969
PEPMASS=533.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Onvansertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc(Nc3ncc4CCc5c(-c4n3)n(CCO)nc5C(N)=O)c(OC(F)(F)F)cc2)CC1
INCHI=InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215969
SCANS=4486
42.03611	675.220093
44.052395	90.988556
56.051186	653.753174
58.066761	1398.305176
58.078339	41.591473
70.04377	60.319038
70.066063	6942.158203
72.082558	126.905716
82.067017	271.310242
85.089447	60.388298
96.07933	16.463789
97.07666	831.497864
98.08461	374.140869
132.043121	38.814663
171.092606	76.257591
301.114716	70.105293
301.123566	65.68351
306.246918	13.407351
369.140198	39.227837
371.182892	58.512432
373.139984	316.015411
387.154205	243.366714
402.206177	138.284821
412.190979	266.362091
415.174011	749.822998
429.193176	31.148109
430.198425	1378.302856
431.206116	1430.606079
442.127808	29.792057
443.141663	221.833511
447.222839	119.616783
451.216949	34.798466
459.141663	150.959335
460.204865	61.730129
461.215546	60.310715
471.191162	52.244919
472.170685	295.419006
473.155304	867.53186
485.145294	68.016541
486.187317	521.698059
488.163483	28.649557
488.204926	162.059647
498.189331	581.88269
501.171722	1473.22583
516.196106	17718.382812
516.213867	66.306053
516.225403	188.281662
516.278076	39.174019
517.383423	25.457558
517.617188	43.832088
517.877197	22.749308
518.611938	21.114832
533.223694	6470.02832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215970
PEPMASS=442.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vilazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1
INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215970
SCANS=4487
42.03619	130.349899
44.051575	270.172455
55.05595	388.483307
56.050987	186.566086
58.067116	340.014465
68.050102	93.592903
70.066071	415.503082
82.067505	74.837067
83.060516	64.555931
84.081131	385.843994
89.038261	59.478844
91.054443	117.73317
97.076294	159.235184
98.096901	488.539185
98.114395	57.589172
101.036011	59.34491
105.071548	232.384827
110.096321	35.191597
112.113045	171.28653
115.054047	315.937439
116.0494	218.700272
117.034409	64.023308
117.057701	531.21228
120.081726	312.777161
125.107323	175.84079
128.047699	104.652
130.065002	1997.965698
131.04924	217.53627
131.059845	271.811981
132.08075	1428.666138
142.06395	118.947792
143.058472	209.028488
144.079468	99.348961
145.065262	114.746498
147.091904	229.430313
148.073639	49.160179
155.06015	13593.241211
155.074295	228.742279
155.081055	107.373375
156.209045	28.799879
157.077042	323.967957
158.023331	54.97937
158.059204	224.001144
160.076935	1049.565063
169.068771	64.534996
169.076843	669.497559
172.073166	143.712479
174.055573	78.215302
175.05011	208.16864
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187.05072	321.052002
188.045792	50.858318
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195.091721	356.770691
195.106842	87.811615
197.107635	7168.425781
197.123596	95.56163
200.092133	233.456909
203.081238	3090.456543
203.119003	53.718048
209.104523	63.069145
215.082687	357.459351
215.115005	105.421852
216.073578	38.641464
229.09787	37.299339
238.131958	101.540146
240.150101	1353.176025
242.088684	66.806755
242.137756	28.224432
243.100998	1333.670654
245.118698	169.066101
246.123123	2143.538086
246.148056	48.125874
279.160797	82.599808
280.163788	176.542328
300.170593	199.546265
325.133301	76.146255
337.129852	56.725677
340.148529	30.322554
354.161774	173.27005
356.16333	152.212769
369.16922	133.752838
369.211914	129.975769
371.220612	49.352619
396.191956	45.221672
397.202759	5679.869141
399.200195	54.865379
425.197052	4882.32373
425.23291	86.945801
426.747131	21.689173
427.47934	13.287107
440.208801	62.251709
440.219299	58.765068
442.223663	7098.428711
442.584045	25.964586
443.209534	834.552734
444.227325	33.270023
445.156616	23.884411
445.574036	16.133036
446.758606	12.132727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215971
PEPMASS=522.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11198988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1
INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)
INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215971
SCANS=4488
77.039314	135.409668
91.055435	519.968811
93.069931	92.318024
135.042709	134.85466
136.051819	972.939331
165.054565	80.442749
166.062195	3166.113525
181.085709	3580.240479
181.095093	45.612606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215972
PEPMASS=418.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pexidartinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1
INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215972
SCANS=4489
65.039467	50.988159
67.04306	134.953918
78.034966	60.294571
80.050797	134.668411
83.03035	167.417618
94.053185	1395.380737
107.060425	858.191895
110.039948	875.725769
113.018829	74.473557
133.025711	167.785477
140.030975	562.009644
148.029678	33.335712
160.037064	1978.103271
164.010345	54.727367
165.021164	3353.334961
165.031891	91.100121
167.019882	426.498291
206.073929	137.300476
223.099915	136.220139
241.043701	65.370476
254.089539	491.675018
257.059357	1743.841064
258.055481	46.568657
258.066559	4300.47168
259.052032	268.383301
259.089325	81.511894
266.086548	66.830513
418.10437	3080.968506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215973
PEPMASS=386.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifeprunox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1
INCHI=InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
INCHIAUX=CYGODHVAJQTCBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215973
SCANS=4490
28.594606	18.279631
44.318447	12.740268
56.051128	622.113037
83.060097	63.696236
108.045387	74.009209
115.056053	54.094433
128.063431	271.536987
133.038788	102.365997
141.070541	213.226212
148.03923	37.142113
150.681122	22.641144
151.054108	246.193817
152.061707	3428.895996
152.076508	129.266632
161.033386	249.665436
163.050629	311.524658
165.069794	2628.67334
166.067474	30.291216
166.090591	21.094645
167.085388	22189.878906
167.096817	44.940487
167.102676	85.175087
167.175781	16.313017
167.803543	21.6817
167.913086	16.039141
168.105362	22.417952
168.271393	14.575883
170.081177	17.492376
173.03508	51.666203
177.065765	2178.451172
189.06601	585.118469
218.093033	1925.369873
218.102371	54.156788
317.124542	13.576379
343.146301	41.206032
343.152527	45.998875
384.229065	13.339079
386.172974	14.113398
386.187195	207.032959
388.322174	10.967356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215974
PEPMASS=264.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=protriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1c2ccccc2C=Cc2ccccc21
INCHI=InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215974
SCANS=4491
42.036213	47.780174
44.051941	294.520233
45.841679	47.767868
45.852451	31.302311
51.024837	48.211456
53.039516	100.199791
55.055695	187.918716
65.03904	201.745071
67.055717	104.240685
70.066422	65.14463
71.449562	31.24008
77.039307	1061.298584
79.055	608.939331
81.070702	37.15641
91.054459	7072.63623
92.144028	13.704954
103.055138	828.743469
105.070236	1987.696777
115.05439	2872.747314
115.063789	84.0214
117.070015	5234.225098
117.082413	63.130566
127.053848	895.742188
128.072021	85.898491
129.069901	1912.286987
129.080353	19.972591
130.069687	27.535078
131.085846	102.738197
141.069855	439.0401
143.086502	57.035679
145.064514	122.382256
151.053436	59.222408
152.061676	114.009033
153.069717	1026.405273
154.077026	332.562805
155.05983	197.875259
155.085312	5622.142578
155.100922	72.526199
155.893936	12.874978
165.070328	1547.534424
165.07814	108.324425
167.08577	171.313171
173.121979	25.073561
177.065201	60.660851
178.077667	2790.435791
178.091751	31.473259
179.084854	963.671692
180.090836	20.857496
189.069748	823.526855
190.092087	49.688881
191.009903	44.945831
191.085571	14260.682617
191.102005	210.865097
192.107361	20.040403
192.983459	18.188795
202.077316	209.515503
203.085464	1026.926636
204.093704	987.204224
204.783569	17.229288
205.101105	2217.007812
205.113953	45.627205
206.095352	19.531511
215.077591	42.09346
215.083908	85.530106
216.093231	192.296494
218.109421	1470.801147
218.120056	89.855354
219.092651	20.42824
229.103928	37.049839
231.117569	484.22406
233.132507	1557.630981
264.174774	637.933594
273.111145	44.548622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215975
PEPMASS=396.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)
INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215975
SCANS=4492
41.040966	298.937256
42.036514	618.894226
43.056458	373.322723
54.036575	122.448792
55.055702	2569.305908
56.051159	22.684586
58.066864	853.897644
62.838547	25.51177
69.058289	297.744385
70.0662	7165.794434
70.074715	55.942856
70.077316	56.346519
71.073532	604.828003
83.075447	45.384827
83.086037	238.108719
84.081032	578.683411
95.087616	73.134918
96.081566	288.875427
97.089638	2085.248047
97.100784	13.851292
110.096756	2964.802002
110.105263	158.056396
110.116402	50.924061
111.106422	29.283085
111.959183	60.727638
112.072037	52.645679
112.112396	72939.179688
112.125504	890.721802
112.205391	33.916321
112.41877	68.76889
112.425209	31.929953
112.925148	22.934954
112.93663	14.853042
112.978767	19.654928
113.106514	120.942429
113.205917	13.057051
113.434654	22.583027
113.668198	22.748695
178.443054	41.74881
198.038422	65.096695
199.043198	44.358902
224.054199	41.20327
226.034058	90.581215
240.086548	151.862839
283.091156	447.633911
325.136749	77.394058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215976
PEPMASS=545.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215976
SCANS=4493
123.078819	39.561489
152.063065	32.286583
153.071625	20.253599
181.065918	75.584694
182.068253	33.458431
183.058441	38.405506
184.063553	28.137056
195.059967	16.242077
195.099899	24.290361
199.075607	89.441139
231.060242	64.612038
231.065262	43.59454
232.063629	28.879683
249.071655	995.501587
249.086929	31.887217
250.070709	33.592724
281.13504	13.077898
298.890137	14.07423
299.04895	24.570118
299.069031	19382.601562
299.082214	23.422581
299.088898	96.37619
299.106842	12.450642
299.793915	11.909557
300.092133	108.666496
300.104004	26.881832
300.381958	11.180468
300.885406	18.011599
301.069122	45.347736
301.863556	17.587217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215977
PEPMASS=310.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
INCHIAUX=MJFJKKXQDNNUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215977
SCANS=4494
29.957468	39.185078
41.041115	81.284294
43.042828	80.555389
44.051689	842.88739
55.054508	133.424744
56.050827	893.764771
58.06678	1981.594727
67.05455	299.281525
68.050644	94.366463
69.071068	74.741539
70.066116	6337.69873
70.078934	84.699379
71.073677	319.26944
79.056641	37.43298
81.070099	197.691422
83.087395	49.917671
84.081383	7182.893066
84.08905	88.753166
85.078575	65.80027
85.0998	50.537457
91.055359	71.318687
98.096886	3622.470947
100.112633	83.331459
110.097313	72.092201
112.112488	6804.86084
112.123932	42.925953
145.102188	69.531059
147.025208	103.255013
165.069199	136.1642
169.099945	44.716763
175.057068	42.624352
178.079895	34.929558
196.751556	60.31398
197.041779	9221.538086
197.059387	99.19165
197.065628	34.272861
199.061234	29.429651
204.09256	17.054211
210.04805	71.292458
211.054001	136.663651
213.074112	85.45295
221.040848	118.285156
222.050217	212.90303
223.057144	504.395966
236.069931	27.731661
237.068802	111.977043
237.074036	395.106659
277.104645	68.586189
279.120819	1517.185547
308.145264	71.901985
310.162537	7992.853027
310.176971	97.279541
311.50827	23.945196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215978
PEPMASS=443.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2
INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215978
SCANS=4495
25.501225	16.520508
30.238722	22.185226
39.026299	49.458645
43.019814	29.830481
55.019104	302.20639
55.055885	90.493698
57.034763	25.888952
58.038849	42.664555
60.044605	83.837852
67.055191	72.303513
72.081123	266.102753
77.039467	538.390991
77.050964	24.874989
79.055351	1296.869629
81.070435	219.419632
83.08577	59.187668
91.053627	455.782471
93.070869	102.405716
95.048721	192.644348
95.085449	438.079773
98.098839	73.997932
103.054688	2083.28418
103.062973	58.445877
105.042313	50.449715
105.070198	6364.964355
105.07991	133.695831
105.086861	23.100628
106.048355	30.051003
107.049187	2723.638672
109.065269	670.975281
109.101479	479.188171
114.12767	117.343979
115.053398	87.263695
117.070091	106.282326
119.048759	203.16069
120.057457	813.201721
121.030472	61.96423
123.043533	326.479889
123.080864	326.254181
124.111473	137.144241
126.090843	103.072418
127.055168	37.987972
131.048996	389.213501
131.055786	90.563011
133.064835	1111.735596
133.070938	124.787964
135.04425	80.055031
135.080353	9373.256836
135.093491	47.503246
136.093201	40.060162
137.059418	209.540482
140.107529	250.909134
145.062973	51.500626
147.041946	94.568977
148.052094	620.563171
151.075562	118.971176
152.107407	682.697449
153.116776	20.905684
161.06041	98.716087
163.010559	23.21262
163.075287	16104.106445
163.085403	151.377625
163.091156	71.392113
163.685883	11.448861
163.735611	10.629545
168.101685	580.683838
180.101593	462.920074
180.109161	74.404526
181.110641	45.588058
222.148621	2023.525269
281.216034	72.707474
281.223541	372.772736
293.22464	56.250278
307.23938	95.338036
401.241669	55.529217
443.290314	6366.626465
443.325531	28.971027
443.393524	33.909012
443.631683	10.978354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215979
PEPMASS=364.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142326-59-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215979
SCANS=4496
69.072777	110.929756
77.039391	335.153412
81.069252	96.791122
90.033356	216.299408
98.999893	210.69873
115.052368	135.057312
126.010643	595.574829
141.069977	443.746613
152.061005	116.665428
154.005447	4175.759277
156.002914	412.761993
165.06926	235.791122
166.005203	1079.038818
179.984451	197.633987
181.064789	563.308716
190.067276	307.756042
197.063797	90.44548
207.067444	145.805923
209.05986	79.972275
214.039993	130.833649
224.025925	70.094254
240.021896	230.39003
242.038696	253.587738
252.018173	347.883331
253.029404	2168.707275
255.22554	21.304987
258.031036	162.441757
270.03125	2644.621338
271.023102	63.099831
283.101044	111.138634
308.082794	131.484283
310.090271	111.848434
311.092896	476.42627
318.071045	187.780045
320.063934	70.236603
346.062805	1864.457031
364.046875	75.900169
364.073578	17205.332031
364.095428	152.251389
365.264526	18.735672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215980
PEPMASS=505.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1
INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)
INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215980
SCANS=4497
28.317961	11.0
72.743736	11.0
105.046623	113.0
108.0457	108.0
122.06221	87.0
123.053276	88.0
126.054054	120.0
129.558929	99.0
132.062973	43.0
137.071548	541.011292
137.095123	105.0
144.489212	40.0
147.053513	191.0
148.955994	81.0
149.071808	195.0
150.834656	25.0
163.085953	337.0
163.090347	176.0
183.092514	212.0
183.099548	79.0
185.380615	11.0
205.090012	83.0
213.478256	11.0
244.979599	83.0
244.985657	150.0
246.979172	65.0
303.992065	94.0
335.897034	191.0
337.887909	85.0
337.900574	155.0
375.036499	118.0
419.271027	11.0
485.963318	61.0
485.980774	415.0
487.981812	169.0
505.984436	359.1474
507.983093	218.723679
508.020508	51.0
973.9729	11.0
1046.464111	21.0
1200.840698	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215981
PEPMASS=349.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFINACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1
INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
INCHIAUX=NFEZZTICAUWDHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215981
SCANS=4498
25.563898	11.0
30.549723	11.0
34.895206	11.0
36.691471	11.0
37.556454	11.0
41.861691	11.0
43.019814	107.0
44.051868	99.0
46.067379	13.0
55.031456	124.0
55.05476	52.0
64.847717	11.0
67.056702	120.0
70.040741	85.0
85.064087	108.0
85.984932	11.0
89.015625	103.0
89.025993	24.0
96.080872	142.0
98.067726	91.0
98.55983	11.0
104.131088	20.0
109.089767	105.0
124.112343	166.0
127.035004	180.0
139.077286	46.0
139.140259	11.0
145.044785	135.0
149.692978	11.0
153.047455	16.0
154.769897	20.0
159.923538	11.0
165.042511	121.0
204.52359	11.0
211.344879	11.0
212.08696	195.0
212.091614	156.0
232.901779	11.0
234.524902	11.0
262.140503	164.0
280.153625	82.0
281.812225	14.0
335.875793	11.0
349.185303	48.0
350.533722	26.0
382.120026	12.0
390.963593	11.0
415.26712	11.0
426.103577	20.0
427.271515	11.0
430.563293	11.0
471.977356	11.0
562.578674	11.0
589.109924	11.0
620.251343	11.0
658.93457	11.0
790.901489	11.0
793.890198	11.0
826.16217	33.0
928.615417	11.0
947.452209	11.0
995.837585	11.0
1027.609009	20.0
1123.43042	11.0
1127.181641	11.0
1148.308594	11.0
1212.559814	11.0
1235.881714	11.0
1245.418945	11.0
1285.330688	11.0
1298.812134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215982
PEPMASS=288.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYPROHEPTADINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1
INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215982
SCANS=4499
25.348675	11.430024
39.026993	51.530552
41.040688	135.64415
42.036163	540.588928
44.051571	887.657471
53.040993	41.13699
54.035057	48.618267
55.0439	151.770935
55.056046	79.814262
58.066658	1010.387756
58.072266	23.422529
65.040115	241.057266
67.042427	147.028015
67.055168	1200.553589
68.050911	379.56192
69.059296	44.554573
70.066277	1113.381348
77.03923	154.126083
79.054413	174.551178
81.058052	456.16272
82.06562	2338.969238
82.07193	38.660812
84.080933	75.438248
91.05455	1429.02124
91.062119	72.712982
94.065536	813.382629
94.070992	34.244812
96.0811	6372.15332
96.09066	52.646992
97.088264	1140.304443
103.055115	60.648842
105.072037	38.376923
108.081314	90.195137
110.09671	538.970154
115.054504	955.674194
117.069717	865.46991
127.052925	63.198627
128.061951	563.41803
129.069809	574.085022
129.083466	45.901165
139.055771	17.214203
141.069672	606.224792
152.061661	258.641937
153.069534	552.728821
153.083664	26.021538
154.078247	124.333809
165.0681	282.905701
167.086166	281.838226
171.104782	15.48721
172.111893	74.552513
178.078171	475.515991
179.084198	524.699158
182.100754	54.778938
184.113922	49.162621
189.070709	96.315529
190.076614	252.98848
191.085449	4886.810059
191.099182	55.557411
193.103912	69.623817
196.112289	767.396118
197.113052	14.034659
202.077957	697.966736
203.079147	32.50425
204.096375	26.370346
205.095825	42.9561
205.101074	442.095306
215.085449	951.677002
216.083206	27.835745
216.103195	26.709717
217.092697	13.37935
217.109573	47.235111
227.085709	41.331852
228.093872	60.593655
228.101273	57.073967
229.099945	233.319
230.108658	344.175598
241.104263	75.6455
243.119598	43.077362
245.132141	313.965332
257.133636	98.035057
283.414673	25.889662
288.165497	72.375168
288.175415	2555.111084
288.192719	61.874046
443.4729	46.789379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215983
PEPMASS=422.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mericitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H26FN3O6/c1-9(2)14(23)26-8-11-13(28-15(24)10(3)4)18(5,19)16(27-11)22-7-6-12(20)21-17(22)25/h6-7,9-11,13,16H,8H2,1-5H3,(H2,20,21,25)
INCHIAUX=MLESJYFEMSJZLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215983
SCANS=4500
63.159077	17.330015
75.047409	36.746502
97.066833	28.370781
112.051689	40.076569
113.068787	68.389175
134.033112	128.478546
402.162689	484.156067
423.20105	37.878258
423.237244	30.951323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215984
PEPMASS=531.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215984
SCANS=4501
24.277225	14.413318
41.041389	61.325298
56.051231	1151.914673
58.066547	1604.352051
58.071896	60.479916
65.039368	201.615585
67.055199	119.167397
68.050987	32.692196
70.06633	1202.273071
72.082069	573.988281
81.069992	82.315384
82.065605	244.532684
82.072868	39.442173
84.082108	89.016022
91.054558	10561.392578
91.063835	11.171319
91.06826	26.968687
96.082054	38.008636
104.051285	13.200789
106.065369	173.249863
110.097374	651.558533
116.049393	288.33316
118.066307	129.14534
120.083046	30.275524
122.096413	70.594315
124.112274	664.209534
127.123665	406.813965
127.133759	17.747379
131.083969	35.442558
132.080841	184.715698
134.097107	268.653473
141.138611	39.729927
146.097183	282.908051
213.101685	1504.639771
215.157639	171.322769
224.143372	1590.19751
227.116348	234.938278
244.144104	223.136353
270.146851	44.379158
270.160217	14757.198242
270.178436	103.827461
270.189484	11.663024
271.15625	88.935326
271.183441	10.423621
284.17572	4296.98291
467.280396	26.307873
531.227112	17.470118
531.242554	324.560699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215986
PEPMASS=400.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215986
SCANS=4503
38.965706	188.402283
43.019814	36.028107
85.065414	16.044079
97.028435	39.038254
97.064919	74.91861
99.043182	45.066601
109.064598	47.365322
111.079895	46.065098
123.079407	39.385777
399.234955	29.578896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215987
PEPMASS=362.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215987
SCANS=4504
43.020203	226.877579
78.034988	84.312851
80.050499	102.509392
129.071854	146.527527
153.068787	91.305534
154.064438	236.832581
156.080948	868.405273
166.064346	605.26416
167.072937	4734.344727
167.086807	102.74028
168.06871	16.769316
183.068085	3304.658447
183.078979	162.120209
184.050262	54.655972
184.075806	45448.3125
184.092712	350.856628
184.470047	13.448865
184.565445	12.65941
184.804153	24.940111
184.952805	12.57171
185.024811	17.704527
185.156647	16.226078
185.164688	10.567676
185.182617	18.578478
185.287003	27.373909
185.328781	32.494118
186.178589	10.391219
199.072708	36.931934
226.086304	1062.13855
320.126434	373.876709
320.136627	54.813324
362.138794	395.593811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215988
PEPMASS=295.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-Gingerol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1
INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIAUX=NLDDIKRKFXEWBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215988
SCANS=4505
36.901051	11.0
37.191628	11.0
49.241291	11.0
55.055923	88.0
57.071384	256.0
57.410023	20.0
67.059273	53.0
69.669266	11.0
73.030678	93.0
81.035355	86.0
81.892967	11.0
83.086884	70.0
86.197693	55.0
91.054253	89.0
93.067482	85.0
95.049126	83.0
99.042213	58.0
103.055275	128.0
107.085472	243.0
108.013054	11.0
109.10125	131.0
137.060181	108.0
165.088928	99.0
201.596207	20.0
321.705536	11.0
341.320587	11.0
414.870331	11.0
423.630249	11.0
429.508026	12.0
489.97049	11.0
542.408142	11.0
602.435181	11.0
665.238953	11.0
719.01001	11.0
720.05481	11.0
786.156006	11.0
823.095276	11.0
858.92981	20.0
1030.0271	11.0
1241.409302	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215989
PEPMASS=447.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HYDROCORTISONE VALERATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3
INCHIAUX=FZCHYNWYXKICIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215989
SCANS=4506
41.040649	285.353424
55.020245	188.985001
55.055794	248.532898
57.071209	2013.065796
67.055275	435.503052
71.049858	73.121948
77.039795	570.65564
79.055061	369.891418
81.0709	809.759949
82.171768	10.319925
83.048943	335.638214
85.06572	360.169708
91.055214	786.617554
93.07048	1062.063477
95.049622	118.935913
95.087013	540.708557
95.098129	19.146341
97.064987	1523.729614
97.069473	45.002033
103.077156	205.926254
105.069984	1887.562988
107.087051	664.851685
109.065529	402.837616
111.080963	87.458702
115.055779	133.896194
117.070343	675.576904
119.085274	1412.059937
119.094193	26.993444
121.064713	7296.015137
121.075516	56.580338
121.101357	336.22818
123.08075	1702.119141
128.061783	299.453094
129.071747	585.110657
131.085495	943.879578
133.101257	422.479065
135.0811	354.644135
135.117462	288.943573
137.097717	229.813446
141.068802	721.76239
143.08609	1382.363403
145.065079	230.74054
145.100983	1250.399658
145.110245	104.130821
147.080658	411.97821
147.116547	1778.729492
149.095963	66.573112
154.07785	123.035744
155.084961	441.902222
157.101624	1103.887085
158.07338	187.786331
159.080139	414.805969
159.117065	325.074341
161.097275	249.788376
161.130692	288.000671
163.11142	477.669495
165.068741	109.220276
167.085602	362.390503
169.102066	639.852478
171.080093	118.439552
171.116013	353.395599
173.096527	596.436707
173.132263	387.997101
179.081772	58.377029
180.087326	120.760231
181.100388	190.659348
183.116348	324.375275
185.13356	292.115326
187.11113	430.229797
189.124435	183.008865
193.100296	132.772369
195.115982	271.961182
197.132767	156.469742
207.116135	48.012981
209.131714	234.189865
210.101685	65.365952
211.148773	164.975449
213.128769	114.04052
215.14357	83.606354
219.121201	88.813248
221.13295	325.00412
223.1129	139.588211
223.147949	252.902313
225.127731	364.996094
225.161346	166.900787
225.169632	80.876038
231.129745	83.067932
231.139587	138.844635
233.131317	104.108574
236.151566	81.783539
237.128204	148.703094
239.145981	111.089844
239.179398	89.672256
241.196579	67.600853
242.171356	33.923691
247.148621	72.500153
249.163239	147.058838
250.169968	228.618698
251.14534	293.792755
251.157501	81.065895
254.158981	69.742256
254.165588	121.91185
263.179321	193.171371
267.173035	750.135437
268.182709	1037.340332
269.202393	93.259659
273.164734	153.593842
279.175934	284.949677
281.190002	212.635559
282.158661	82.57222
287.199951	375.226715
291.177704	222.967575
294.162292	106.703346
297.187134	590.333984
309.185516	586.897766
327.194427	484.746002
346.209839	81.264603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215990
PEPMASS=421.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FILOREXANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1
INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3
INCHIAUX=NPFDWHQSDBWQLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215990
SCANS=4507
21.929514	86.0
22.940226	124.0
33.589428	72.0
46.481888	62.0
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161.073608	76.0
168.064636	116.0
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169.212921	22.0
170.074829	298.470093
170.779465	29.0
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190.789093	77.0
196.830231	40.0
196.897125	77.0
196.960251	77.0
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197.140396	120.0
197.149857	61.0
197.192261	86.0
197.227051	47.0
197.287094	36.0
197.388092	27.0
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198.110321	15.0
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198.242981	35.0
198.254028	61.0
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198.486298	13.0
198.665573	39.0
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198.818344	23.0
199.41452	52.0
199.478836	13.0
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200.589508	11.0
207.727798	21.0
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327.986877	141.0
329.139893	11.0
333.654449	28.0
344.706451	11.0
362.723541	11.0
396.948853	11.0
421.20282	52.0
441.899963	11.0
501.974579	11.0
504.694824	11.0
686.651367	11.0
943.955383	11.0
1058.611572	11.0
1139.109009	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215991
PEPMASS=443.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FILOREXANT [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)N2CC(COc3ncc(F)cc3)CCC2C)c(-c2ncccn2)cc1
INCHI=InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3
INCHIAUX=NPFDWHQSDBWQLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215991
SCANS=4508
43.020531	149.686295
55.055519	41.834751
69.069901	76.504066
97.06456	20.193365
99.046036	55.238018
111.079704	64.592667
121.063049	44.965485
121.099541	71.408989
123.076698	43.365952
161.092682	42.852375
197.070999	112.027092
330.160767	43.087982
443.185486	6186.286133
443.204926	68.553177
443.216766	93.64061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215992
PEPMASS=511.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-85783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YGUVFPOGHIKVPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215992
SCANS=4509
44.051453	84.606583
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72.056068	189.177902
73.042755	97.833992
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331.118896	138.171158
343.085388	1077.553345
388.144897	423.031738
511.161285	613.658142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215993
PEPMASS=532.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215993
SCANS=4510
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533.953125	28.313398
534.281189	96.604424
534.893494	39.503227
535.247925	10.083342
536.687805	20.66818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215994
PEPMASS=554.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215994
SCANS=4511
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1175.332153	11.0
1194.774414	11.0
1237.848022	11.0
1295.734863	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215995
PEPMASS=359.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terameprocol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
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INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215995
SCANS=4512
41.040688	88.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016215996
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atropine oxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
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INCHIAUX=HGWPFSBHDACWNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215996
SCANS=4513
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306.170227	22302.814453
306.186737	54.245945
307.183899	376.20282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215997
PEPMASS=533.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Onvansertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QHLVBNKYJGBCQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215997
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533.25647	77.735275
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535.213074	138.711044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215998
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BWPIARFWQZKAIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215998
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233.132401	1609.546143
264.174469	595.350464
265.184631	31.059746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016215999
PEPMASS=443.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alnespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2c(C1)c(OC)ccc2
INCHI=InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3
INCHIAUX=DLLULNTXJPATBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016215999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016215999
SCANS=4516
79.054924	228.599197
105.070061	708.156311
105.085266	67.161797
107.049995	321.865509
120.055931	71.859253
135.080032	892.705994
135.086807	142.435516
163.075562	1274.915527
180.098511	184.98558
222.148514	310.491821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216000
PEPMASS=505.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1
INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)
INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216000
SCANS=4517
42.036644	95.0
69.030128	11.0
78.034637	118.0
94.066788	193.0
96.062096	32.0
104.050789	79.0
105.045731	412.0
107.034126	251.0
110.059631	176.0
119.059891	99.0
121.075142	93.0
122.048172	433.0
124.06237	65.0
126.054092	77.0
132.045013	137.0
132.738953	11.0
134.04863	90.0
135.055313	189.0
135.061584	98.0
135.074356	36.0
136.485382	11.0
137.070038	2169.039795
137.1633	42.0
138.341202	33.0
147.055008	153.0
147.068329	85.0
148.396988	11.0
149.071671	1083.075928
150.252884	32.0
151.041321	47.0
151.085709	88.0
162.826767	29.0
163.086029	1705.0
163.103455	30.0
163.862549	26.0
168.070709	534.859741
173.615707	11.0
183.092453	668.0
189.587387	11.0
195.02356	11.0
196.438644	11.0
202.695312	11.0
204.079407	276.0
224.089935	68.0
227.033737	11.0
244.979446	411.0
246.977753	154.0
256.991089	172.0
281.990204	182.0
284.007324	237.0
284.023712	69.0
310.018982	63.0
324.888397	65.0
324.928009	22.0
335.900391	395.136353
337.899048	406.042206
337.914124	37.0
337.922791	57.0
361.432709	11.0
361.913605	58.0
379.460052	11.0
402.337097	11.0
408.049927	76.0
485.982452	1135.008667
486.026855	54.0
487.982025	1512.05603
488.793884	26.0
489.200256	47.0
505.77652	57.0
505.829498	24.0
505.988312	999.747192
506.008118	94.950706
506.97464	51.0
507.984131	1396.699951
522.873169	82.0
599.480286	11.0
695.538513	11.0
745.549255	11.0
762.402771	11.0
854.832581	11.0
1025.460327	11.0
1034.9375	11.0
1114.777466	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216001
PEPMASS=293.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifluranol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(c1cc(F)c(O)cc1)C(C)c1cc(F)c(O)cc1
INCHI=InChI=1S/C17H18F2O2/c1-3-13(12-5-7-17(21)15(19)9-12)10(2)11-4-6-16(20)14(18)8-11/h4-10,13,20-21H,3H2,1-2H3
INCHIAUX=RDVXUHOSYIBGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216001
SCANS=4518
26.247976	11.0
28.549366	11.0
43.020699	192.0
43.125034	11.0
91.053864	122.0
96.055931	87.0
119.397736	11.0
161.085831	107.0
175.866257	11.0
191.104202	91.0
302.725769	20.0
340.54361	11.0
412.162445	11.0
424.549377	11.0
672.927124	11.0
697.743835	11.0
897.055359	11.0
955.926025	11.0
981.875244	11.0
1047.546631	11.0
1281.466187	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216002
PEPMASS=349.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFINACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCN(C(C)C(O)(Cn2cncn2)c2c(F)cc(F)cc2)CC1
INCHI=InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3
INCHIAUX=NFEZZTICAUWDHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216002
SCANS=4519
21.586546	11.0
31.101419	11.0
35.205105	11.0
37.481014	11.0
38.199814	114.0
42.295689	13.0
42.999294	48.0
43.004444	21.0
56.050732	113.0
57.480164	28.0
69.069275	73.0
70.041191	113.0
71.691216	11.0
79.021408	121.0
81.070122	111.0
82.040283	11.0
82.065887	90.0
85.705055	11.0
93.071541	126.0
95.085556	76.0
96.081581	221.0
97.063728	114.0
98.093895	95.0
98.098564	128.0
108.053719	97.0
109.089638	145.0
110.097168	557.0
115.053169	130.0
116.559097	12.0
123.102074	75.0
124.112244	1494.0
127.036186	282.0
135.0634	92.0
141.014099	36.0
141.047684	160.0
141.716248	11.0
145.044861	356.0
147.045471	72.0
147.060715	105.0
153.047653	83.0
163.033249	140.0
165.050797	752.076599
165.056152	89.923401
165.093262	132.0
167.105286	104.0
170.072418	86.0
183.059769	586.0
230.130127	97.0
233.108414	85.0
241.669571	11.0
246.870987	118.0
249.133331	172.0
257.44754	11.0
257.467682	11.0
262.141083	359.0
266.145874	108.0
278.725708	11.0
280.140808	78.0
280.149811	579.0
293.121368	149.0
340.323364	11.0
349.175232	249.0
349.188446	71.0
424.743561	11.0
529.00354	11.0
565.400391	11.0
614.64917	11.0
696.317383	11.0
897.488159	11.0
915.418945	11.0
987.651611	11.0
1041.333862	11.0
1103.687988	11.0
1105.37915	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216003
PEPMASS=442.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vilazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]cc2CCCCN1CCN(c2cc3c(cc2)oc(C(N)=O)c3)CC1
INCHI=InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
INCHIAUX=SGEGOXDYSFKCPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216003
SCANS=4520
42.034252	173.584595
44.015606	32.713356
44.050285	440.313538
53.041473	41.166363
56.049984	153.768478
58.065578	196.484634
70.065048	1599.700195
77.037834	83.74279
80.049156	26.169144
82.066368	100.281067
83.060921	59.599796
84.081657	299.927979
91.054314	219.207016
97.075737	256.326752
98.096649	807.001892
103.05365	249.820938
105.033157	42.777351
111.09053	211.101471
115.054596	325.033264
116.049652	287.002319
117.056938	803.046692
117.069374	111.603317
120.081299	603.328674
124.504433	28.376396
125.106247	203.041245
128.048569	39.950737
130.065659	1563.974365
131.049103	306.529877
131.060287	438.812653
132.080673	1530.875854
142.064377	245.711746
143.06102	315.964966
144.044449	257.25061
145.077225	135.39238
146.057022	75.096619
147.091507	1224.53772
148.0755	97.702888
154.065903	105.647842
155.060257	18618.015625
155.074738	32.972019
155.088287	24.91201
156.079071	106.408722
157.076416	424.494324
158.061295	236.079178
158.085922	47.943897
160.074844	1151.216064
168.068634	119.549187
168.083176	205.692642
169.076462	985.359009
171.070602	42.808117
172.074738	164.999496
173.105408	65.077682
174.054703	38.096424
175.087021	448.863525
176.05603	119.076187
186.089005	103.818459
187.050552	285.720032
187.101471	73.474998
188.042664	76.028824
189.065826	298.190857
195.093048	743.008362
197.107391	9715.010742
197.12027	148.78833
198.100845	84.766762
198.196274	31.607111
200.094025	546.506104
203.081909	4389.040039
203.118179	276.596558
209.106277	59.129189
215.081909	316.790649
215.118729	49.052872
217.095749	83.29998
221.108475	90.712135
229.098663	438.769714
231.115921	84.043381
238.13121	84.721207
240.149002	2533.090576
241.709473	22.88689
242.09523	70.600624
243.087753	37.162418
243.100067	1572.245605
245.117157	351.770111
246.123062	2943.322266
246.137848	77.667831
252.150589	134.27626
254.166885	38.427673
258.123016	70.758141
271.088715	125.474236
279.161713	186.489502
300.166626	74.046989
309.141907	14.75232
314.124268	95.978783
326.127686	84.649567
340.143738	66.813339
341.158325	92.275246
342.157501	97.207855
354.162415	220.751114
355.151794	256.830383
355.172394	73.035049
368.176178	61.812122
369.171783	93.501625
369.206299	298.655182
380.1763	44.362736
395.188629	41.27573
397.201691	8051.26416
425.19696	7151.684082
425.220581	31.012135
425.284302	40.829155
440.19928	121.196884
440.2099	101.804466
442.224091	9794.819336
442.243866	164.770706
443.208038	384.228638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216005
PEPMASS=544.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11198988 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1
INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)
INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216005
SCANS=4522
261.143402	238.459015
442.226349	90.506882
544.263306	275.577393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216006
PEPMASS=522.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11198988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)N1CCN(Cc2c(OC)c(OC)c(OC)cc2)CC1
INCHI=InChI=1S/C26H39N3O8/c1-7-36-26(32)23-22(37-23)24(30)27-18(14-16(2)3)25(31)29-12-10-28(11-13-29)15-17-8-9-19(33-4)21(35-6)20(17)34-5/h8-9,16,18,22-23H,7,10-15H2,1-6H3,(H,27,30)
INCHIAUX=UCQXHOZNZSIQIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216006
SCANS=4523
77.038887	156.711472
79.054321	150.855743
91.054741	2330.266846
108.056847	272.074097
119.048447	259.291687
121.065208	500.733948
123.080109	819.043396
135.044159	201.96611
136.051651	4912.26709
136.060699	145.989822
136.068481	100.321968
148.051422	109.473
149.060638	241.930634
151.040222	524.134399
151.076614	97.218369
153.091293	207.738617
165.055222	553.205383
166.06282	12222.111328
181.086411	13059.226562
182.56813	52.581791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216007
PEPMASS=418.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pexidartinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ncc(CNc2ncc(Cc3c[nH]c4c3cc(Cl)cn4)cc2)cc1
INCHI=InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)
INCHIAUX=JGWRKYUXBBNENE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216007
SCANS=4524
67.041801	562.229919
78.032761	118.517281
80.048912	218.125351
83.027657	58.851818
91.04052	158.160339
94.052391	4200.626465
94.063614	36.123116
106.052628	85.568985
107.060478	2566.168701
107.06662	233.667389
110.039848	2424.101807
113.019508	218.934921
133.02655	360.341949
138.034714	39.133259
139.013794	77.468536
140.030151	1268.418091
141.024826	56.375656
141.088715	53.855045
148.030518	240.140579
155.061661	35.236839
160.036896	6815.93457
164.012756	188.454559
165.021164	8857.686523
180.031296	71.62365
206.071808	161.577438
223.0979	376.291138
241.043015	162.190979
242.048111	194.016022
243.0345	38.191746
254.090637	1314.965576
255.1017	43.135693
257.058777	5153.84375
257.073395	79.76931
258.052704	123.43438
258.066772	12388.299805
258.0867	74.101105
259.058746	655.051758
266.088715	304.115448
378.093445	29.995501
418.103851	8849.456055
418.126099	208.151062
418.16275	43.641582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216008
PEPMASS=386.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifeprunox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2cccc(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)c2o1
INCHI=InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
INCHIAUX=CYGODHVAJQTCBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216008
SCANS=4525
56.049522	1338.171753
58.065006	71.43486
69.045784	54.351437
91.052635	14.608479
108.043228	55.290909
115.054901	118.590363
118.064812	94.083771
119.06015	68.910355
122.057709	70.127594
128.061523	469.367279
131.062897	60.715427
132.044525	175.924133
133.039001	266.340485
134.021729	28.803432
141.070419	495.094055
146.07309	52.745308
147.05777	140.260498
148.041061	140.77478
148.062134	31.428938
150.042145	45.291008
151.054581	772.952515
151.061234	40.630184
152.062012	10551.489258
152.075134	179.874435
154.486526	11.969337
161.034607	458.923584
162.056091	130.131927
163.0504	1034.384033
165.069962	6470.884766
165.087036	98.098595
166.788696	21.640341
166.916504	40.991989
166.950867	15.625042
166.984558	38.99704
166.997421	25.497635
167.041733	17.875916
167.051773	48.809753
167.085632	49272.914062
167.09581	37.865406
167.101517	223.444656
167.115448	33.092751
167.191391	13.135293
167.461945	12.913852
167.470505	17.785889
167.502625	10.015076
167.51889	11.918523
167.861374	17.908323
167.894775	14.045483
168.022354	10.557293
168.10257	114.060257
168.231125	25.510986
168.254761	10.087399
168.363174	23.412155
168.593155	10.007545
168.739578	17.42556
168.830551	12.085662
168.865204	12.934533
173.034836	190.149033
177.066025	4496.575684
177.076935	62.289532
177.085495	54.124905
179.063217	46.675346
181.066437	22.851395
189.066071	1268.716797
190.061325	385.283997
201.067749	110.845421
216.076431	74.555542
217.085129	41.192837
218.09288	4069.364502
219.091736	14.273715
219.102844	42.15667
220.106415	30.116274
343.144562	62.056404
343.154694	64.329872
369.157471	31.184929
386.171356	47.936958
386.185516	520.80658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216009
PEPMASS=288.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYPROHEPTADINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3C=Cc3ccccc23)CC1
INCHI=InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
INCHIAUX=JJCFRYNCJDLXIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216009
SCANS=4526
39.023346	240.928421
41.038589	73.380592
42.033787	361.555878
44.049461	796.577637
54.034569	104.509651
56.049099	69.013535
58.065468	747.342346
65.038307	296.187927
67.040756	120.095222
67.054359	1818.574341
67.060471	66.671547
68.049408	340.984619
70.065247	1405.557251
70.072891	52.146481
77.03788	29.434813
79.053993	345.062408
80.049805	232.852051
81.05764	592.867432
81.075363	15.753137
82.065292	3117.217529
82.070992	40.497383
91.054466	1449.337036
91.064354	41.345245
94.064568	681.292664
95.072327	194.709122
96.072868	35.041603
96.080521	8342.861328
96.087715	228.375504
96.091545	117.798874
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103.053909	25.407967
105.074661	13.334856
108.080727	276.530029
110.097206	990.517517
111.300758	15.588943
115.05426	1256.534302
115.060928	136.850082
117.069885	1135.573364
127.05555	165.712418
128.062195	576.685913
141.070206	429.72818
143.085419	21.584599
152.0616	121.122131
153.069687	573.83075
154.07724	24.853323
155.084839	14.691525
165.070038	495.893677
165.077118	21.513054
167.085144	457.441589
178.078461	407.776581
184.113647	35.640682
189.068253	71.728416
190.077179	272.219299
191.073074	65.186531
191.085312	5935.881348
191.101105	75.069862
191.703918	16.35025
193.103165	99.382156
196.113327	690.610046
202.065765	33.165447
202.076736	797.81012
203.085495	892.805786
215.084946	1202.249756
216.092712	1478.082397
219.117004	25.419012
228.096024	187.952621
229.101669	389.191101
230.109985	458.896149
231.107224	43.518482
241.10141	56.61343
243.118851	88.091698
245.132645	459.868774
257.132233	45.424103
286.157562	42.738766
288.174438	4249.275391
288.19577	25.498123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216010
PEPMASS=396.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)
INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216010
SCANS=4527
31.693058	37.467644
39.023251	210.582336
41.039127	118.396996
42.033947	698.414978
43.054836	306.134552
53.039726	65.297989
54.033802	34.032917
55.054596	3335.580078
56.049377	166.831833
58.065403	1350.73584
58.072582	49.325401
68.049721	95.986313
69.057014	309.383972
69.069954	86.052475
70.065071	8505.013672
70.074844	34.619049
70.121399	14.27869
71.072945	843.054077
71.613426	26.94882
82.064697	50.56662
83.072716	85.557716
83.08519	219.7771
84.080482	717.155518
96.081276	383.705719
97.088661	1920.184937
97.097244	67.549202
103.052925	27.95183
110.096504	3795.030762
110.109589	20.222971
110.112358	42.945274
111.992485	22.845228
112.053192	16.38147
112.077232	46.582516
112.084099	44.297245
112.091774	126.38208
112.112114	85430.164062
112.124687	1044.938843
112.173027	31.40872
112.411789	11.370138
112.418602	117.839462
112.425064	113.22274
112.442345	20.942276
112.577446	45.072369
112.689224	24.357168
112.742142	33.100063
112.770531	25.65522
112.88694	16.821507
112.905838	31.692076
112.916855	19.322678
113.000381	21.691534
113.018745	12.416481
113.137321	57.592999
113.146973	11.53291
113.338699	33.832199
198.037628	60.293816
226.031982	123.294327
226.065613	57.509621
240.079773	73.901276
240.089996	46.322025
283.089752	482.310394
325.135193	366.457275
326.139069	86.032143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216011
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216011
SCANS=4528
41.038795	123.345337
55.054543	92.007774
56.04932	987.38269
58.065491	1635.192261
58.074699	20.017223
65.038422	133.828903
67.054756	226.542435
68.048843	152.908829
70.064857	1118.434082
72.080582	583.71051
72.084915	22.299847
81.070122	54.319275
82.0653	260.381226
84.080605	305.338837
91.054008	11181.075195
91.062187	149.864288
91.481621	37.669128
91.820564	22.410925
95.084724	154.538757
96.08004	137.72081
106.064682	164.43364
110.09613	834.761047
116.049263	238.500381
118.065247	155.564774
124.112259	806.268616
127.12352	235.839523
132.080109	80.195213
133.089783	202.035294
141.14064	116.156746
146.09726	348.093842
183.10585	52.889565
199.086838	46.264565
213.102188	966.444092
215.151779	103.629822
224.143784	1313.162109
224.157028	67.962578
227.119339	561.293884
229.121216	69.700073
244.143448	142.211487
270.160004	14024.307617
270.17804	68.198418
284.175629	4945.734863
284.19632	43.881454
334.190033	66.894089
375.220551	69.553116
531.241089	398.219635
532.271545	26.061735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216012
PEPMASS=545.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216012
SCANS=4529
43.017834	27.049488
55.018799	68.270187
73.063858	25.816898
104.067528	17.874561
163.072632	20.820589
181.063248	326.442719
183.060516	103.014648
199.076431	220.557266
201.072937	49.82682
209.072128	28.715527
231.062851	253.768616
249.072372	1647.571899
298.21991	28.752342
298.978546	14.825751
299.004456	11.377666
299.022522	17.745955
299.026184	14.095057
299.04837	59.83741
299.068726	42389.191406
299.0896	379.45578
299.211182	15.671027
299.218842	23.966248
299.608765	32.345444
300.05368	17.175573
300.196136	10.014771
300.280762	15.063567
300.538147	10.948145
300.660675	14.80059
300.732727	13.959638
300.935059	20.573275
301.177124	22.071573
301.2612	11.543513
301.285889	21.474487
301.638184	14.955119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216013
PEPMASS=567.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216013
SCANS=4530
43.016804	107.0
73.574493	120.0
85.065033	134.0
87.723328	11.0
90.959473	20.0
92.620689	11.0
100.830269	11.0
103.311935	11.0
104.143723	11.0
111.005783	93.0
113.814919	11.0
116.36248	11.0
122.326103	11.0
124.139351	11.0
136.118652	11.0
137.130173	76.0
159.027298	65.0
160.03804	188.0
162.620407	11.0
172.056763	114.0
178.970764	11.0
181.078079	11.0
199.923172	11.0
216.324478	11.0
221.099945	11.0
233.958054	11.0
237.11084	123.0
238.006516	111.0
252.97142	11.0
258.395935	11.0
260.267578	11.0
261.147552	65.0
271.05191	38.0
280.027771	11.0
289.064392	95.0
291.23407	94.0
292.441437	11.0
332.648438	11.0
358.334015	11.0
374.13092	11.0
388.183228	64.0
396.298615	11.0
419.096649	144.0
419.618927	29.0
422.57373	35.0
431.385559	11.0
443.258667	58.0
449.137512	57.0
450.699951	11.0
451.223602	68.0
462.270081	11.0
487.131989	61.0
508.712463	11.0
550.207031	11.0
567.119873	272.0
567.138306	59.0
567.209351	11.0
578.773621	11.0
588.227844	21.0
636.505188	11.0
639.917419	11.0
649.888489	11.0
660.098083	11.0
714.488098	11.0
776.448242	11.0
793.80481	11.0
911.526489	11.0
917.853577	11.0
1040.887939	11.0
1177.816406	11.0
1217.317871	11.0
1234.761963	11.0
1242.101929	11.0
1252.441162	11.0
1266.263672	11.0
1271.813965	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216014
PEPMASS=310.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
INCHIAUX=MJFJKKXQDNNUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216014
SCANS=4531
39.023014	91.814156
41.039425	68.202789
42.034317	454.750427
44.049942	950.118591
54.034153	200.839203
56.049587	651.770447
58.065208	1931.720825
58.071781	105.606735
67.053604	252.755554
70.065125	6453.177734
70.075981	100.65934
71.073013	228.681625
71.079926	55.859169
79.053329	56.761856
81.069214	130.29599
84.080757	6274.124512
84.089691	35.32193
84.095589	59.109978
91.055367	48.530907
96.081589	98.677773
98.096573	3933.910889
98.108429	24.42939
110.096375	75.04628
112.099777	47.882629
112.112251	5993.321777
112.124321	53.047459
113.132889	21.879892
123.026756	56.064865
128.061676	69.069603
141.069427	25.204235
159.026001	55.056602
165.071823	246.657578
171.111664	25.148844
175.056305	74.272774
175.148758	41.377869
179.085098	67.582062
197.029022	44.67165
197.042206	9972.285156
197.059006	63.695492
203.084564	33.7822
204.094482	54.810707
210.046539	161.981827
213.074982	98.164825
218.110321	24.3603
221.044708	255.403519
222.045074	29.605658
223.057205	488.770111
235.054794	48.776875
237.073532	498.472412
251.090622	73.698616
277.106079	132.836578
279.120941	1348.931396
308.13678	65.152115
308.145447	91.356369
310.147552	50.131596
310.162201	10083.250977
310.174011	53.393745
310.224091	18.225948
310.250336	34.950935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216015
PEPMASS=400.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216015
SCANS=4532
38.96431	150.427765
43.018333	56.69537
95.047272	95.468613
95.084023	40.475388
137.059402	47.66288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216016
PEPMASS=384.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216016
SCANS=4533
20.561279	10.07369
105.06974	48.407742
107.085365	55.225025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216017
PEPMASS=362.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisacodyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
INCHI=InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3
INCHIAUX=KHOITXIGCFIULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216017
SCANS=4534
23.442585	36.910217
43.01812	389.483032
78.034225	133.477692
92.049507	63.148529
95.047638	37.804726
115.055244	66.490601
129.068893	174.47464
139.056229	48.370361
141.057007	57.016884
150.97821	10.189363
154.061707	123.736641
155.072861	105.757591
156.080963	696.623352
157.080399	33.227264
166.065582	635.539001
167.072891	6272.770996
167.086319	25.926588
183.067841	4009.393799
183.084885	58.271172
183.924911	19.204845
184.044098	18.780092
184.075851	60602.671875
184.091858	238.89032
184.25296	62.651405
184.295853	26.132488
184.722321	25.86928
184.875397	22.218302
184.915451	11.816771
184.962112	23.937944
185.021927	11.394894
185.065353	74.160896
185.091263	225.624649
185.157196	33.103149
185.336792	26.556499
185.385284	22.017845
185.544418	21.986675
185.559753	21.956915
185.600128	14.027342
185.793289	17.567352
185.805939	22.953144
199.075439	119.481445
226.086746	1313.066528
226.099167	32.024544
278.11499	92.244522
320.118896	46.741032
320.127899	340.633972
320.143219	39.517513
362.137512	612.907166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216018
PEPMASS=295.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-Gingerol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1
INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIAUX=NLDDIKRKFXEWBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216018
SCANS=4535
43.017551	358.897522
55.054085	92.147652
105.069626	101.826393
107.086472	90.457275
117.070053	77.283669
123.079567	102.528404
159.116028	57.408058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216019
PEPMASS=447.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HYDROCORTISONE VALERATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3
INCHIAUX=FZCHYNWYXKICIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216019
SCANS=4536
53.470726	11.0
54.918285	178.0
79.054924	61.0
97.065285	92.0
105.070595	200.0
109.066673	98.0
112.082329	83.0
117.068352	109.0
119.085602	89.0
119.226181	11.0
122.067421	147.0
122.945297	11.0
123.082161	160.0
124.104362	11.0
124.356438	11.0
126.594261	11.0
129.066071	107.0
131.084808	77.0
135.233215	11.0
142.502609	11.0
142.922897	51.0
143.083359	138.0
145.099106	238.0
149.132584	106.0
155.090714	109.0
156.993805	39.0
159.115402	192.0
163.54303	11.0
165.069046	131.0
169.297028	11.0
173.094604	67.0
183.614624	11.0
184.782745	11.0
187.110748	86.0
195.117889	94.0
198.318619	11.0
199.113449	96.0
199.146683	78.0
199.867676	53.0
208.414719	11.0
209.097763	46.0
213.127762	194.0
228.683807	11.0
237.01413	36.0
237.163269	193.0
238.234344	11.0
247.693436	11.0
248.497437	119.0
251.18103	103.0
257.190582	54.0
258.138489	60.0
263.136108	100.0
263.159027	31.0
267.17691	96.0
268.15332	31.0
269.190796	82.0
270.842529	11.0
282.155426	88.0
282.197632	103.0
291.167084	64.0
306.475616	11.0
306.552612	11.0
312.088165	11.0
315.195068	86.0
321.21579	105.0
328.203339	126.0
355.793579	11.0
358.238892	11.0
447.145935	20.0
468.926056	11.0
536.194824	11.0
553.897278	11.0
595.073792	11.0
638.154663	11.0
721.187317	11.0
995.88208	11.0
1069.067261	11.0
1078.248291	11.0
1107.677979	12.0
1143.635742	11.0
1213.769653	11.0
1220.608032	11.0
1289.86853	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216020
PEPMASS=364.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142326-59-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216020
SCANS=4537
43.017906	71.374748
65.037819	155.580521
77.038658	669.523193
89.038277	121.315079
90.033333	292.86322
90.047417	257.700287
95.048805	98.011871
99.001259	183.014038
105.032654	137.77063
118.042229	143.381638
126.009987	1239.665527
129.069641	139.89003
141.069717	607.409424
152.063507	151.341568
154.005539	6377.838867
155.083206	388.023987
155.382004	17.410006
156.001709	851.399048
165.06987	137.213699
166.004807	964.317688
167.072906	240.170227
168.003281	202.743469
177.057571	67.58902
179.982544	158.47142
181.06546	1006.720581
181.084122	77.452362
183.080826	753.888306
190.065338	434.995605
194.000626	71.69416
197.060394	246.88681
202.041626	97.596634
208.018433	77.039101
214.042236	200.547256
224.025238	232.220123
230.038086	173.543915
235.062592	83.3554
236.069626	97.876083
240.022507	224.459839
242.036606	333.666595
252.020752	426.918671
253.029099	3355.508057
253.051376	36.741116
254.01709	96.3647
255.025528	876.641846
258.036316	138.726654
268.01532	190.828354
270.032043	3294.654053
270.044128	197.214157
282.092255	173.395538
283.099976	444.950928
285.113892	124.875092
293.084778	136.662292
300.059143	82.522186
308.083984	120.633774
311.093933	679.195618
318.068146	258.405579
319.083923	83.344391
328.052734	261.950653
346.062042	2321.642334
364.073425	27074.527344
364.09317	181.588913
364.25119	13.17952
364.719971	35.640251
365.354828	32.21524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216021
PEPMASS=386.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142326-59-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-c2cc(Oc3ccccc3)ccc2)c(O)[nH]c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)
INCHIAUX=FLVRDMUHUXVRET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216021
SCANS=4538
27.039198	11.0
43.054928	107.0
47.466106	11.0
63.593121	11.0
98.103233	40.0
109.919624	30.0
121.078598	30.0
123.081169	100.0
126.806404	11.0
135.079834	11.0
144.315735	11.0
211.646851	11.0
256.953857	11.0
421.371002	11.0
535.147949	11.0
542.249023	11.0
647.072876	11.0
650.481262	11.0
652.485596	11.0
829.99823	11.0
861.531616	11.0
886.437012	11.0
1033.765625	20.0
1118.220093	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216022
PEPMASS=351.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Andrographolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O
INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3
INCHIAUX=BOJKULTULYSRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216022
SCANS=4539
43.018089	325.975555
67.054474	117.881874
83.050568	80.373199
95.085106	144.352295
109.101845	193.458923
131.087555	47.392639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216023
PEPMASS=511.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-85783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2
INCHI=InChI=1S/C29H23FN4O2S/c1-32(2)29(36)34-16-24(22-10-7-19(14-25(22)34)18-5-8-21(30)9-6-18)27(35)23-11-13-33-26(23)17-37-28(33)20-4-3-12-31-15-20/h3-16,28H,17H2,1-2H3
INCHIAUX=YGUVFPOGHIKVPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216023
SCANS=4540
44.050293	282.492279
56.013046	644.784607
71.99292	21.968714
72.026932	153.774368
72.044342	64836.832031
72.05481	714.619812
72.120674	46.773464
72.290894	71.163963
72.296234	51.132679
73.571922	16.113268
78.033722	690.626587
85.027504	75.070488
92.048157	168.558426
106.028717	16239.060547
106.038979	270.589417
106.788307	54.222576
107.32444	17.484358
124.021706	3042.203125
149.999557	178.527512
229.043015	9206.521484
229.071014	68.976631
231.038605	320.57843
252.081711	117.898605
260.085175	106.402374
299.098511	367.54245
309.104736	1387.98877
315.093719	5250.364746
315.119659	74.74614
331.12326	284.726349
332.143188	88.375046
343.088135	2528.259521
388.146088	952.577209
466.176788	87.113266
511.160889	2207.258545
542.644043	10.457029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216024
PEPMASS=625.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216024
SCANS=4541
280.170441	33.369839
386.171906	38.868809
397.202759	68.730453
407.061432	21.689064
433.046356	100.302559
451.055115	2051.136475
453.053741	158.655396
541.230042	34.23679
563.195557	900.712463
564.202393	60.975708
581.204346	38.256454
607.185974	828.830444
625.196533	9630.436523
625.220276	100.83287
625.31366	16.501547
626.242981	38.387417
627.184387	54.123383
627.204285	179.438354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216025
PEPMASS=532.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216025
SCANS=4542
43.01889	190.196671
51.023285	118.953102
67.054359	746.027222
69.070099	737.103394
77.038284	2018.169434
79.054169	4267.572266
81.069603	3075.080322
91.054169	5400.297363
93.069717	1132.224487
103.054001	16152.915039
103.067543	121.991432
105.044899	103.527992
105.050438	111.387291
105.070061	53266.695312
105.081558	321.551697
105.801155	23.158346
105.849625	18.633383
106.500641	21.539587
117.070206	550.917175
119.085632	155.589508
120.079926	807.570374
121.064545	11518.462891
128.062164	108.175995
129.06897	874.215332
131.048538	3017.887939
131.06012	76.305092
131.085449	938.046387
145.100189	178.894608
146.059738	329.701477
148.076126	2724.728027
171.116745	5912.552734
173.13237	2774.681885
196.100464	2007.286987
197.107574	2032.647339
199.111771	2979.129639
207.116501	488.04187
209.107361	6768.986816
216.136841	579.616577
225.130325	100.554207
276.161987	106.780128
299.154083	20590.785156
367.216736	22365.369141
367.23938	136.190613
368.241974	141.510345
368.430206	23.36359
369.015045	49.683308
394.228302	293.134735
395.211975	3128.157959
412.238281	11258.298828
412.261261	56.90015
414.704498	50.431168
515.271912	2287.819824
532.296448	23475.330078
532.327148	156.693848
532.632629	34.413517
533.740112	61.161373
534.010315	28.255169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216026
PEPMASS=554.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216026
SCANS=4543
21.075882	11.0
27.419472	11.0
34.448788	11.0
40.681187	11.0
49.301388	11.0
55.843975	11.0
60.730366	11.0
60.96069	11.0
63.098106	11.0
71.128479	11.0
80.556198	11.0
98.765488	11.0
113.060501	140.0
123.11602	107.0
136.118652	84.0
141.090591	117.0
197.046661	11.0
286.636902	20.0
294.184479	11.0
318.222137	11.0
426.739868	11.0
455.01825	11.0
536.267578	84.0
554.276184	399.0
556.306274	20.0
653.802185	11.0
667.72229	11.0
725.072876	11.0
729.74939	11.0
742.892822	11.0
747.05957	11.0
810.977539	11.0
822.251831	11.0
847.61084	11.0
1010.067932	11.0
1073.570557	11.0
1086.122314	11.0
1144.14563	11.0
1172.475464	11.0
1187.863525	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216027
PEPMASS=359.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terameprocol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216027
SCANS=4544
78.046043	100.989166
90.045349	320.22821
91.053894	2838.201904
93.069351	389.480103
106.041405	510.352478
107.049255	2265.438232
115.054482	77.318893
117.070053	47.097481
118.039886	191.412338
121.064705	534.328491
121.07476	106.180099
124.051788	557.519409
134.07254	222.0
135.044876	706.601868
136.051849	3029.193604
138.067932	244.028473
148.088593	334.768738
151.075363	16058.397461
151.090149	234.475311
164.081772	67.809067
165.090942	734.14563
221.153122	672.263489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216028
PEPMASS=270.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=declopramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1
INCHI=InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
INCHIAUX=YEYAKZXEBSVURO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216028
SCANS=4545
42.03289	109.118851
44.04884	822.441101
63.022675	3656.632812
64.018234	343.352112
72.080376	1097.065186
72.983994	241.04303
74.095917	205.924179
90.033531	31706.011719
90.044228	184.456116
91.030365	164.19313
98.999756	2493.427246
99.009674	63.294228
100.112152	2063.607422
100.996605	230.00444
108.044678	1226.233887
118.053329	102.701332
125.97448	130.267426
126.01078	30142.767578
126.022903	235.591644
127.160919	37.771175
128.007385	1535.931519
144.021194	610.435303
146.016724	86.258537
153.994888	236.258545
154.00528	83585.914062
154.02037	694.802734
154.363754	22.815744
154.371628	44.701332
154.466339	31.17384
154.759048	18.985144
154.827438	39.114414
155.033569	34.353653
156.002838	4985.340332
197.048126	65020.699219
197.065308	426.03125
197.465439	22.228825
198.016602	19.741461
198.529678	25.054985
199.022507	59.701332
200.428513	23.885588
270.13678	299.607758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216029
PEPMASS=325.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
INCHIAUX=LOUPRKONTZGTKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216029
SCANS=4546
53.038567	1505.223389
67.053894	1528.45459
77.038063	1808.674927
79.053864	7846.838867
93.07003	381.06662
110.096001	701.140076
115.054482	1013.465942
141.05867	90.685776
143.07193	913.057617
156.077545	470.123657
160.074661	1986.175293
172.075989	4661.163574
183.067444	370.759247
184.075043	2680.7146
186.091614	2072.936523
196.076691	395.174408
200.069443	245.29364
202.087189	348.917511
224.10849	475.865082
234.094513	73.47477
253.133179	3945.891357
279.149048	1494.821655
297.203583	69.633026
307.180267	8424.205078
325.190857	18226.748047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216030
PEPMASS=466.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sutidiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)c(C2CC2)cc(Nc2ncc(N3CCN(C)C(C)C3)c(Nc3nn(C)c(C)c3)n2)n1
INCHI=InChI=1S/C24H32FN9/c1-14-10-21(31-33(14)5)28-23-19(34-9-8-32(4)15(2)13-34)12-26-24(30-23)29-20-11-18(17-6-7-17)22(25)16(3)27-20/h10-12,15,17H,6-9,13H2,1-5H3,(H2,26,27,28,29,30,31)
INCHIAUX=HKPQFVAUXAZCDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216030
SCANS=4547
68.049225	51.345505
80.049088	85.239662
83.059464	55.944801
84.079704	205.984238
98.095955	199.642487
109.074448	54.233646
111.091377	121.199097
112.086487	105.488556
122.071526	121.60743
123.092171	74.496735
167.098938	96.467323
176.092026	36.774086
192.092911	85.84333
286.145782	454.783539
315.174164	169.077637
352.164368	120.581192
355.200378	274.076172
367.177246	205.149918
369.193512	164.76474
381.191864	552.277527
395.210571	913.083191
409.224335	494.856384
466.283997	2095.804443
552.684326	43.101669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216031
PEPMASS=410.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1nccc(COc2c3occc3c(Nc3ccc(Cl)cc3)nn2)c1
INCHI=InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216031
SCANS=4548
62.013153	42.540108
65.038109	862.831787
78.033463	38.175499
79.053627	105.513641
90.033096	136.288879
91.041435	1425.846924
91.050774	33.666431
92.04911	6840.105469
92.056465	84.122025
92.061157	100.948502
92.830025	24.479984
94.063988	65.065071
98.999168	99.528175
105.056526	172.305695
106.028618	475.701416
106.064636	2423.614502
106.076454	44.240292
109.051949	364.516785
110.999725	149.327576
119.036568	510.91095
119.060928	35.895252
125.00116	341.67804
126.999283	36.89397
132.068405	3735.198486
134.023102	245.993607
137.047531	110.554916
139.005371	44.182121
140.050171	216.001556
141.021378	356.639496
147.055054	881.64978
149.072174	94.724289
150.078964	1896.851318
151.074402	53.730801
165.06636	400.816467
176.998245	240.684616
190.024887	44.874306
203.013092	42.847038
204.021423	60.783695
210.0681	302.783478
229.01738	25.153254
232.01825	78.935593
245.068527	57.977444
246.043182	3399.979492
247.016693	119.824463
247.026154	526.521301
247.038391	17.531271
248.041275	644.04364
256.014374	57.67384
258.043091	36.009823
259.086823	51.49633
259.93457	17.849852
260.021851	5722.484375
260.049561	23.927807
260.0737	58.331985
261.029785	6023.484375
262.019287	766.706482
265.071716	67.553307
274.038513	141.661621
287.08136	129.141724
293.048096	351.619659
294.057556	34.595913
295.044098	36.718498
295.063873	65.761635
297.066467	15.200124
308.033508	37.018311
315.088745	78.704208
321.055023	35.093929
322.049805	86.903175
322.060486	57.41206
323.058716	233.749649
333.041321	21.556303
333.055603	957.625427
334.036346	64.035805
334.32489	25.848267
335.072662	56.541042
351.060181	210.637268
351.066223	744.723267
352.078369	57.899673
353.060211	126.099014
365.079224	98.385826
381.106934	58.973949
392.089325	507.602417
410.102417	284.102356
412.09494	43.325207
413.00412	11.221815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216032
PEPMASS=384.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-223131 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(cc(C(F)(F)F)cc2)c(-c2c(O)ccc(Cl)c2)c1CCO
INCHI=InChI=1S/C18H13ClF3NO3/c19-10-2-4-15(25)13(8-10)16-11(5-6-24)17(26)23-14-3-1-9(7-12(14)16)18(20,21)22/h1-4,7-8,24-25H,5-6H2,(H,23,26)
INCHIAUX=QESHSZWKJULSAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216032
SCANS=4549
25.820835	11.0
31.240946	11.0
32.75116	21.0
36.373184	11.0
70.064369	148.0
71.265831	11.0
79.053101	119.0
83.635162	11.0
91.932358	11.0
101.892548	11.0
101.911575	11.0
106.146858	11.0
107.087456	74.0
119.085342	130.0
131.050415	105.0
137.093185	26.0
143.772644	11.0
159.415512	11.0
161.62027	11.0
165.012299	73.0
191.103897	110.0
210.04097	86.0
238.942368	11.0
277.133392	103.0
285.722565	11.0
304.597504	11.0
310.165222	83.0
329.097046	71.0
331.077393	77.0
333.012054	57.0
348.035675	94.0
360.429779	11.0
366.039276	37.0
366.05127	72.0
383.204468	94.0
396.757904	97.0
407.190063	11.0
443.644928	11.0
530.679871	11.0
637.313538	11.0
641.809814	11.0
652.244995	11.0
767.947876	11.0
792.108459	11.0
827.324341	11.0
881.043518	11.0
897.285522	11.0
900.544189	11.0
929.448303	11.0
1075.640381	11.0
1100.758789	11.0
1247.085815	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216033
PEPMASS=586.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL209569 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
INCHI=InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)
INCHIAUX=VZBVEWNPFLFUCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216033
SCANS=4550
67.052643	109.039772
84.079735	232.886871
90.033508	95.658539
95.085213	47.436817
118.051514	81.319183
119.060974	99.63398
141.021332	125.668999
142.028488	39.083252
147.054993	58.622311
149.069885	161.0755
154.003662	182.453964
155.035187	123.74118
157.015305	281.405884
157.029373	89.821732
159.014786	105.140053
163.087891	84.384621
167.039078	84.074936
168.045456	120.61377
169.05275	674.077271
171.031845	280.526123
171.048965	166.351028
172.015915	148.407166
173.028625	105.525864
179.081863	51.622654
181.015472	76.636658
183.032089	1439.61792
183.042587	96.335411
184.039841	3642.067383
184.051605	84.221024
185.026443	216.776672
186.036194	627.378357
189.04361	203.690857
189.102295	116.654259
195.069519	102.807541
196.037338	194.161758
197.047379	1488.818237
198.065948	109.944069
199.027328	105.609375
199.045578	215.7565
201.043655	96.406113
209.085251	124.867722
211.062775	525.673828
213.042648	112.007042
214.048889	51.140568
215.05809	11647.081055
215.949844	22.993679
217.055695	3690.689941
217.777252	27.784691
223.066254	126.29406
224.07016	314.639435
229.074081	5836.643066
229.09082	33.564022
231.057495	45.598976
231.071533	1839.281494
231.082352	72.467743
237.078796	332.944092
239.075912	52.184902
255.088959	2716.454346
255.10524	21.380821
257.085815	894.322876
270.098267	63.885201
317.050659	116.547157
334.703735	25.689463
344.059296	48.549725
358.077148	7717.811035
359.135406	27.546257
372.093018	2841.035889
398.107666	2048.427246
485.063721	54.667454
503.071808	59.550056
526.125366	461.659332
529.091919	83.740051
532.14801	42.995068
548.128113	829.12439
550.161072	146.076797
551.177124	68.194054
568.048523	49.11795
568.135498	2031.714966
571.167114	34.634342
585.941895	29.099539
586.096069	72.172264
586.144348	27310.882812
586.171936	269.249054
586.264893	42.924755
586.355774	37.06723
587.108521	74.299881
587.20874	36.552757
587.874817	35.352825
587.9375	18.640949
587.99939	63.779957
588.118225	186.639496
588.209839	20.901926
588.554871	25.409237
589.619873	23.506464
589.669434	20.97979
590.585571	27.027683
590.621582	13.125014
591.121704	26.226667
591.742432	14.129222
1002.659302	22.186359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216034
PEPMASS=341.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PGE1 alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCCO
INCHI=InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3
INCHIAUX=CMHCOGHTKXUQKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216034
SCANS=4551
22.751074	11.0
24.903337	11.0
27.507565	11.0
32.960022	11.0
57.069511	104.0
74.418442	11.0
108.679634	11.0
154.106293	11.0
221.099594	11.0
241.659439	11.0
273.111145	11.0
295.921539	11.0
341.308899	52.0
389.065216	11.0
396.598358	11.0
555.819946	11.0
642.940369	11.0
1060.958252	11.0
1282.477417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216035
PEPMASS=597.993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefotetan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)
INCHIAUX=SRZNHPXWXCNNDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216035
SCANS=4552
123.979897	50.233326
139.005432	82.544319
167.971283	100.418381
336.989258	142.547821
367.97998	33.827164
368.967377	45.298927
453.012451	175.893539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216036
PEPMASS=576.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefotetan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)
INCHIAUX=SRZNHPXWXCNNDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216036
SCANS=4553
44.981903	111.0
78.092476	82.0
83.988876	101.0
84.973404	96.0
85.011055	93.0
86.032127	103.0
87.057831	124.0
88.039505	121.0
94.064911	84.0
95.02549	108.0
98.018913	89.0
99.055695	77.0
100.440781	131.0
102.000862	320.0
102.892204	49.0
102.967087	2574.740479
104.962456	179.0
110.060165	171.0
112.020538	188.0
113.034622	223.0
115.051216	104.0
116.016861	108.0
126.020355	86.0
128.015228	104.0
128.964142	27.0
129.001602	66.0
130.029373	58.0
131.790421	30.0
132.010483	70.0
137.071411	172.0
137.096863	100.0
137.999451	109.0
138.05481	67.0
139.001266	134.0
140.987793	84.0
141.026962	127.0
141.994766	170.0
145.973694	458.0
145.990158	95.0
151.033386	93.0
154.031784	307.0
156.009216	96.0
156.036682	108.0
156.940125	315.0
157.021133	115.0
158.956955	152.0
159.020081	161.0
159.95137	26.0
163.00293	31.0
167.031952	89.0
169.02507	90.0
169.040176	242.0
171.055496	95.0
171.059509	157.0
174.950729	124.0
177.944504	93.0
180.037338	104.0
181.064072	177.0
189.962448	1630.028809
193.004044	122.0
198.033051	68.0
199.947281	89.0
200.930923	192.0
209.056519	96.0
211.016327	90.0
211.059677	107.0
213.035706	98.0
215.047821	1279.0
215.071594	76.0
215.980072	102.0
216.354156	38.0
217.948792	90.0
217.955887	535.0
219.954407	82.0
221.971542	85.0
225.038055	129.0
227.943008	272.0
228.004654	111.0
231.975189	102.0
237.037933	129.0
241.012863	81.0
241.022614	63.0
241.950073	87.0
241.959839	55.0
243.023743	74.0
243.044632	175.0
253.023529	91.0
255.041153	100.0
256.983704	36.0
264.117523	84.0
285.000916	81.0
287.961884	349.670807
288.01828	83.0
294.014465	59.0
295.092682	95.0
304.008453	70.0
326.992004	80.0
338.953949	74.0
369.998322	55.0
370.983856	127.0
388.003326	60.0
390.010651	68.0
398.988464	85.0
404.001678	39.0
410.944763	95.0
413.987793	106.0
414.969421	26.0
415.977875	81.0
442.973602	327.0
998.62738	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216037
PEPMASS=436.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Exatecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N
INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3
INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216037
SCANS=4554
55.016708	32.50457
57.033138	100.338135
67.054138	31.212183
273.080505	118.38308
289.109528	98.82943
290.121246	278.694336
303.092041	209.692413
316.1008	107.282806
317.106354	192.811752
318.117554	617.812744
331.086884	99.623856
335.147247	57.310898
336.146301	31.650293
344.097961	573.40979
345.09201	43.483913
346.115814	217.481995
347.157013	86.428528
360.128052	511.589233
361.09671	55.378632
362.105072	252.425751
363.151276	157.521957
373.134033	284.793396
375.077637	44.132938
375.150024	3857.378662
375.183014	17.057318
389.094696	62.167961
390.101318	5501.709473
390.164581	69.459137
391.152832	63.273735
392.176025	970.589294
404.112061	176.006866
408.14447	43.788185
418.293854	13.85151
419.111725	86.756714
419.140045	28305.574219
419.164032	92.565392
420.389374	17.264399
420.415131	10.579505
420.452026	21.960474
420.68634	16.167389
421.357147	16.883324
421.725098	11.272194
421.817078	22.06131
436.167206	1916.941162
436.192261	80.647514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216038
PEPMASS=382.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_400050 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1
INCHI=InChI=1S/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)
INCHIAUX=OLNJLTFSGFZCKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216038
SCANS=4555
70.064758	47.125328
206.061554	40.893875
224.050262	106.387131
239.059814	42.044922
252.045532	691.27063
267.057465	43.759121
276.068756	37.928623
279.056274	604.834229
281.072601	316.53418
293.072632	32.285641
293.076294	104.794563
307.045532	35.064762
319.050781	79.87455
319.086182	68.612053
321.103149	5787.520508
321.125336	108.57209
322.975403	14.196478
325.061401	133.937531
364.103668	36.50198
365.092712	117.600525
382.119904	18.923237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216040
PEPMASS=544.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216040
SCANS=4557
42.033413	133.286118
43.991661	46.109966
44.04982	849.1651
44.057419	22.057825
56.048565	259.271454
57.069492	329.275055
58.064671	617.332886
60.044155	351.432953
68.050072	98.43351
71.060463	126.893219
72.04435	1241.029175
77.03759	43.285217
91.054207	2080.235352
91.063828	68.910004
103.055099	173.467072
105.031921	79.172119
105.070045	523.939758
115.053505	24.80788
117.069473	556.930115
118.065216	111.755844
119.083839	153.470642
120.080551	6511.706543
120.093353	35.993256
128.049103	104.71077
128.060333	143.750641
129.051559	61.311241
129.069382	3609.480957
130.066345	127.970261
131.085464	673.914307
133.065125	472.728912
134.096436	5569.888184
134.104797	46.244884
134.112595	31.137878
134.57048	68.414848
143.084396	106.75795
144.080933	120.601913
146.059769	361.202026
146.096649	3766.21167
147.080063	284.626923
148.112167	1082.234131
150.084335	12.651223
150.091202	7511.240234
150.106857	17.453434
151.097229	55.117107
157.911972	12.197962
158.096146	526.240112
160.112457	520.434265
164.071457	84.933495
164.107468	2364.427002
170.093338	67.441162
172.113449	48.236412
175.124069	53.1786
176.106903	685.86676
176.115265	26.64012
181.133209	2801.668701
187.123962	78.338036
188.108109	29.980896
190.124084	262.520508
193.133179	932.451538
205.134689	73.729637
207.147476	317.9216
208.097412	234.854538
219.112869	162.783234
225.126205	52.346607
238.160034	77.679398
250.15979	235.265945
266.154724	16.536251
266.159241	28.37499
292.169464	193.730804
309.196136	878.753906
310.181824	34.890514
326.219421	389.579712
326.226379	171.915344
327.20639	1607.489502
335.171631	80.432144
343.913208	11.945728
344.150208	37.650993
344.213745	62.716358
344.233734	30459.558594
344.254547	294.74115
346.11676	37.767887
346.229126	15.901184
346.745575	10.695292
347.780823	22.882586
353.183014	57.519535
354.19281	33.863007
370.21405	327.324768
371.194824	83.935234
388.223633	587.020081
400.296539	37.141796
414.202301	285.915314
432.213745	3529.231201
432.228333	24.698072
444.286926	108.674026
488.275543	185.370331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216041
PEPMASS=572.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216041
SCANS=4558
109.051361	31.580534
122.023521	258.256165
136.026932	228.475311
142.049973	61.58205
150.018433	462.676758
161.062134	28.973619
163.036942	147.199493
163.041779	24.999361
179.045029	54.749428
183.061401	42.357403
189.05426	122.859192
191.030991	56.947498
191.070557	37.101418
201.049301	36.335548
206.055328	13.047839
214.058914	3516.165771
214.079712	11.364934
215.058197	33.032883
215.179871	16.083048
219.064011	408.0065
227.031693	232.859375
247.038605	16827.46875
247.056625	133.421112
247.785538	18.452299
247.903229	12.00478
247.967529	10.768491
248.056061	14.098976
248.066376	3709.918213
248.078674	58.499065
248.096588	17.661299
248.40007	33.372711
249.029526	146.99855
249.035782	438.517365
249.07428	174.045227
262.045044	51.972836
262.053131	46.291779
295.080536	94.346405
324.081757	26.220972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216042
PEPMASS=594.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216042
SCANS=4559
97.065063	37.095333
99.005348	62.801025
123.033722	17.559309
123.080925	25.281984
127.001007	119.084862
142.012894	12.36914
150.018967	46.43837
158.008392	170.594681
181.083069	29.297474
185.019028	617.032471
185.023132	67.080185
202.020767	70.162758
213.014877	98.187378
214.027176	12.838834
214.058258	41.609249
219.064621	53.794178
223.093811	11.423544
228.037689	356.276855
228.042999	36.873158
247.030167	16.672533
247.039536	491.968719
247.04834	11.954217
247.062271	16.697178
247.937225	12.401339
248.065948	618.5271
249.034851	44.461124
249.048004	19.303722
262.020416	131.378006
289.029999	1049.829468
289.039001	26.85984
290.028656	51.378452
316.056976	36.30946
317.060486	623.456787
318.066193	36.455879
346.062866	48.877934
351.144104	14.221067
424.055725	11.448877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216043
PEPMASS=439.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM 534 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1
INCHI=InChI=1S/C24H36N2O4/c1-4-28-23(27)24(2,3)14-6-9-19-30-22-12-10-21(11-13-22)29-18-8-5-7-16-26-17-15-25-20-26/h10-13,15,17,20H,4-9,14,16,18-19H2,1-3H3
INCHIAUX=OFCXZLBZYMCRLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216043
SCANS=4560
115.074013	35.76284
177.053116	13.017306
439.256653	223.874802
439.263397	51.839619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216044
PEPMASS=417.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM 534 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1
INCHI=InChI=1S/C24H36N2O4/c1-4-28-23(27)24(2,3)14-6-9-19-30-22-12-10-21(11-13-22)29-18-8-5-7-16-26-17-15-25-20-26/h10-13,15,17,20H,4-9,14,16,18-19H2,1-3H3
INCHIAUX=OFCXZLBZYMCRLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216044
SCANS=4561
38.014343	79.570114
39.022388	302.495453
41.038189	1035.076782
41.044025	48.652443
41.569405	49.472027
43.054241	77.127518
45.033428	212.774567
53.038021	120.347649
54.033203	57.048546
55.019207	123.331551
55.054092	4733.29541
55.063892	81.992577
57.034096	113.030708
57.06945	595.057434
59.048725	1378.028564
67.053963	238.388611
68.036842	1293.817017
68.042747	71.541504
68.996078	79.249207
69.044228	7296.870605
69.052002	125.351097
69.069778	3265.365234
69.079262	58.040833
71.085732	155.936935
73.064575	381.860016
77.038292	152.653961
81.044701	537.089233
82.052223	2980.122559
83.048721	42.00182
83.085297	43.721516
87.080917	583.293091
93.032951	166.463013
95.049362	728.92157
95.059982	9352.668945
95.071564	39.31089
95.085213	52.22908
97.075775	97.843597
97.101006	5311.043457
97.115448	114.079956
101.058731	164.719635
107.047821	138.27507
107.089653	84.30304
109.076103	2966.916504
110.036369	153.582367
110.08847	178.153137
115.112625	237.616364
121.039871	91.776466
123.04319	902.279907
123.091728	272.422516
137.058029	122.831551
137.107346	2368.1875
137.114426	190.290207
143.106415	435.439972
171.138382	413.693542
219.138367	143.922028
247.144287	590.356018
275.200989	463.326355
343.238159	11551.874023
343.263153	63.154358
344.229279	105.729248
344.260864	83.264732
349.237396	313.012604
349.248352	105.935326
371.227325	112.611717
389.240265	310.091766
417.274628	16498.166016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216045
PEPMASS=657.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansamitocin P-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
INCHI=InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)
INCHIAUX=OPQNCARIZFLNLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216045
SCANS=4562
81.442863	12.024465
97.064796	126.417419
123.041267	211.85498
133.104431	87.056671
137.095032	83.608444
149.05661	48.840679
569.202454	377.387238
614.274841	49.579147
657.257507	1352.055664
657.371338	47.7019
659.252747	733.894104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216046
PEPMASS=635.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansamitocin P-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
INCHI=InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)
INCHIAUX=OPQNCARIZFLNLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216046
SCANS=4563
41.038895	77.819107
43.017937	308.899109
57.03289	95.781914
59.04871	83.566498
69.033264	299.369812
81.068474	173.486755
83.048729	147.4814
93.069313	774.657471
109.100891	268.758087
119.049156	321.510834
121.100258	321.55069
132.081467	256.486755
134.004303	55.223438
135.079758	632.316833
149.059189	824.650391
152.069748	85.087769
161.097015	233.848541
161.119751	343.29541
175.100067	107.811081
184.052414	1013.471497
185.116684	165.489426
188.105743	188.928284
190.123779	171.047897
211.09787	108.954781
222.066055	400.960388
223.09584	61.172867
238.10112	133.396301
242.120804	98.4814
286.10199	100.779236
345.17514	358.255554
355.157776	369.580109
360.117157	35.611721
399.204712	209.699493
435.182953	1329.991943
437.178864	851.556335
453.193695	2022.619507
454.177887	513.596985
485.218536	510.984192
515.194641	119.441528
547.222046	6829.806152
547.248596	167.463928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216047
PEPMASS=319.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losmiprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)cccc1OC(C)C(=O)O
INCHI=InChI=1S/C17H15ClO4/c1-10-14(16(19)12-6-8-13(18)9-7-12)4-3-5-15(10)22-11(2)17(20)21/h3-9,11H,1-2H3,(H,20,21)
INCHIAUX=JQYJAGNNCNBFRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216047
SCANS=4564
27.481211	11.0
39.459618	11.0
45.211838	20.0
46.908741	11.0
50.071281	11.0
75.022675	424.0
75.258125	73.0
77.039055	231.0
84.984993	136.0
91.053505	103.0
110.999702	3506.559814
111.004921	142.440155
111.962364	11.0
112.012222	113.0
112.996773	119.0
121.100815	124.0
126.892845	94.0
129.010391	761.0
131.000076	25.0
138.994278	4590.0
139.005264	1272.78894
139.014221	16.0
139.029877	135.0
139.167969	24.0
139.720657	30.0
140.12381	34.0
140.991394	469.0
153.076614	84.0
163.113251	93.0
165.070816	204.0
181.066315	187.0
182.080963	125.0
194.074677	97.0
199.037766	103.0
201.050339	85.0
207.060669	41.0
209.061432	350.0
209.658737	75.0
210.066666	557.0
211.550537	11.0
212.131165	29.0
217.045456	136.0
229.03508	64.0
229.044586	128.0
238.098236	136.0
243.802963	68.0
244.028946	1179.0
244.838959	40.0
245.038055	141.0
298.021851	11.0
303.157379	95.0
323.657776	11.0
387.431213	11.0
459.504364	11.0
543.155212	11.0
767.234253	11.0
857.29895	11.0
991.730286	21.0
1230.192749	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216048
PEPMASS=475.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ki16425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
INCHI=InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
INCHIAUX=LLIFMNUXGDHTRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216048
SCANS=4565
42.034725	95.402328
77.03875	678.180054
89.00602	810.413635
90.044312	263.890167
90.0476	245.538635
90.996864	55.134216
91.053841	1122.515869
102.048294	101.014557
103.054245	14854.725586
103.753662	36.399418
105.069977	83.994179
116.049866	156.862869
118.041168	1773.284912
118.064835	1614.299194
119.017822	105.393593
119.059639	100.38195
129.057816	258.105103
130.039032	82.825035
132.081116	486.314697
135.045044	167.431442
139.022141	110.84951
139.03093	24409.148438
139.044098	144.810486
141.027695	2524.201904
142.063797	573.360962
144.080826	319.696625
146.060516	117.21434
146.083496	1288.626221
156.073563	82.970894
157.07782	75.7901
158.05806	142.664627
158.083725	97.376129
159.092056	2359.143311
159.102341	51.962158
160.074249	431.142303
160.081711	118.215721
170.058685	366.551086
187.078476	135.95343
187.086731	2353.563965
223.043182	2268.149414
230.06163	113.819214
231.076813	2808.103027
293.09848	315.944702
337.084961	135.536545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216049
PEPMASS=497.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ki16425 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
INCHI=InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
INCHIAUX=LLIFMNUXGDHTRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216049
SCANS=4566
103.053871	236.259171
139.030838	251.275375
359.066193	648.312683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216050
PEPMASS=449.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE ACETOPHENIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C12OC(C)(c3ccccc3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3
INCHIAUX=AHBKIEXBQNRDNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216050
SCANS=4567
41.038021	373.210602
43.017231	703.450134
55.053909	234.409836
65.037788	88.869148
67.054245	638.218445
69.03318	165.353561
69.069572	250.24176
71.048546	123.156845
77.03804	153.61438
79.053711	997.233032
81.069412	1055.876953
83.048355	503.223602
85.028084	300.608337
91.053345	634.481018
93.068947	380.844025
95.085693	874.037354
97.064613	10194.091797
97.076973	57.045048
99.042587	179.778168
105.069489	899.68219
107.047455	106.31369
107.085419	552.93811
109.064545	8509.104492
109.073097	162.609802
111.080627	159.927185
117.068535	173.922012
119.086212	780.84668
121.064499	1930.44458
121.100632	275.222717
123.080261	1701.025269
128.060898	165.883026
131.084686	841.959351
133.06395	314.263489
133.101303	877.865723
135.080032	149.013885
135.11554	393.448822
137.09581	263.883911
141.067993	82.784225
143.084915	494.736542
145.10141	985.944519
147.083374	132.091858
147.115524	350.857452
149.09639	98.038994
151.074997	324.779053
151.113281	98.267761
155.081909	154.294632
156.092621	351.981567
157.101456	433.318848
159.115356	525.11908
161.096863	255.425491
161.133484	741.065002
163.112152	156.706253
171.117355	830.885254
173.094986	193.183731
173.132797	1443.883301
175.109909	116.765175
177.126358	266.365692
180.092621	85.863091
183.117065	126.019936
187.114746	87.411606
189.129776	193.45842
193.100052	78.503471
195.117355	368.316071
197.132172	195.44455
199.148575	93.542458
203.144257	174.228775
209.1306	78.431549
211.113571	68.300697
211.148102	173.884705
213.126251	182.674194
215.144302	202.040756
225.155884	73.797226
229.159195	462.850098
243.173126	95.503471
251.177216	223.15773
253.159988	68.202774
257.191742	77.182838
265.19165	82.581451
269.189789	1259.36792
269.199127	174.525665
271.163879	45.882145
275.181122	34.045933
283.207092	122.980064
287.206909	105.516464
301.213867	238.68454
311.202484	365.58075
329.209076	504.57132
449.269745	229.281845
449.287018	101.654259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216051
PEPMASS=270.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=declopramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1
INCHI=InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
INCHIAUX=YEYAKZXEBSVURO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216051
SCANS=4568
27.973131	97.0
36.420212	69.0
40.972069	152.0
44.049809	412.0
49.519829	179.0
59.044441	110.0
61.007133	83.0
63.022789	2249.481201
64.016998	54.0
64.020767	88.0
64.258499	50.0
65.373741	40.0
68.86042	70.0
70.06469	96.0
72.081116	744.0
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74.095261	61.0
74.204811	88.0
77.613251	104.0
80.050224	217.0
82.57872	30.0
90.015076	43.0
90.024017	123.0
90.033722	24645.0
90.044876	45.0
90.179062	69.0
90.514954	42.0
90.637527	49.0
90.739235	41.0
90.8395	37.0
90.908371	41.0
90.95929	34.0
91.170624	37.0
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100.112122	1817.303223
100.770157	45.0
100.996559	157.0
108.043182	757.0
108.058426	130.0
117.138008	269.0
119.749603	141.0
124.991058	106.0
125.697929	85.0
125.94986	153.0
125.960442	62.0
126.000984	96.0
126.010277	28051.0
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270.132385	168.0
272.13092	32.0
331.243378	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216052
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SPECTRUMID=CCMSLIB00016216052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216052
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323.17218	78.593063
325.190704	27145.011719
325.212402	275.146729
326.616058	33.965313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216053
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016216053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216053
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216054
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=QFCXANHHBCGMAS-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216054
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216055
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216055
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216056
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216056
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161.07312	15.304796
167.052704	46.294121
171.06694	135.892487
171.090012	16.025631
184.061325	37.325974
188.065826	24.164185
188.081573	99.640549
197.070557	35.732155
199.088638	162.404129
199.098495	61.104221
201.074142	31.645838
213.078857	46.24577
214.087494	70.906647
215.085617	56.142506
216.064667	194.804565
227.094711	36.795116
229.082153	51.221523
229.108032	303.904999
231.082047	71.867241
231.087402	393.099182
240.062363	34.922485
243.088867	23.635271
244.109482	35.665199
253.096893	52.56694
254.10173	72.953224
255.085068	144.61705
257.090881	3371.2854
257.108398	50.60429
258.101776	59.603172
272.061493	16.442629
272.072754	31.555569
272.091034	25.671301
272.098328	26.206587
272.114105	26099.046875
272.133057	153.733475
273.107941	109.83783
273.13205	55.770523
273.150085	18.717678
273.163971	29.63084
273.540741	18.875326
273.865967	26.410194
273.943634	14.682287
274.11438	38.653179
310.127136	57.216198
354.192719	5203.927734
354.204102	99.500137
354.218231	73.407761
354.232574	24.078163
354.239838	30.671106
355.21579	44.597633
356.190887	19.169693
357.691986	17.428654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216057
PEPMASS=586.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL209569 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
INCHI=InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)
INCHIAUX=VZBVEWNPFLFUCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216057
SCANS=4574
39.023235	177.52536
41.039024	83.456451
42.033932	198.779831
65.038155	162.681137
67.053856	629.341431
78.033867	101.267822
82.065147	170.655472
84.080597	458.804688
90.032951	76.815819
109.098885	101.420601
120.044395	85.559746
121.038361	109.7062
121.076088	143.939972
126.009163	142.741241
129.021286	101.235374
136.062912	124.537323
141.022354	415.987549
143.039612	151.156158
145.075348	85.953377
149.070175	564.524292
153.02211	150.155594
154.004471	390.052429
155.036438	765.395691
156.001801	153.904739
157.016495	1624.309326
157.029846	75.001846
159.013245	489.559814
160.09639	126.851913
161.070511	335.189484
162.077728	250.596878
163.085098	120.902138
167.037308	181.53688
167.082932	92.829437
168.044495	353.94162
169.016052	100.294205
169.052094	4180.431641
169.064484	128.389664
171.031693	915.841125
171.048737	447.882629
172.015762	665.657715
174.077087	89.621674
175.085632	95.352905
176.093079	140.927277
180.086853	104.369934
181.015152	196.57515
181.05304	81.066696
181.097473	188.322174
182.061447	142.642166
183.031738	4945.149902
183.068848	393.222595
184.03952	13404.657227
184.049133	487.72821
185.028915	785.209656
185.037613	166.706894
186.036667	2054.890381
187.085358	116.015663
189.041656	716.165588
189.0979	163.903244
189.104401	169.82222
190.029312	235.02449
190.105316	87.844299
191.039917	119.061745
195.031876	157.046539
195.045868	76.976707
195.069229	480.349304
196.038666	90.201881
197.046585	4707.688965
197.064072	106.08149
199.026718	314.118286
199.045105	866.550598
201.041061	386.920166
207.111801	143.677582
208.076599	155.761398
209.048172	93.182983
209.081345	279.741608
211.062363	1757.08667
213.043335	638.037292
215.039139	74.6231
215.0457	68.808769
215.0578	39002.503906
215.075821	332.04184
216.005539	63.92054
217.054764	6977.348145
217.088226	64.209862
223.062607	412.581299
224.071625	1052.41687
226.066284	190.630615
229.060806	159.14743
229.073517	21959.6875
229.085495	349.466064
231.070648	3958.497803
231.080719	96.54911
237.077911	920.41925
255.089462	7611.043945
257.087036	1421.179565
317.051666	139.567749
330.058136	80.482773
332.060547	175.447281
356.053345	81.038628
357.07077	170.014069
358.077545	22403.619141
370.078949	126.187981
371.082581	80.012184
372.092834	6882.925781
373.111969	69.431351
398.108948	5575.595215
415.134033	113.790916
503.06723	172.981461
526.12207	1302.694336
528.119385	362.973755
529.087402	108.501663
532.153442	129.855667
541.103271	86.018936
548.126465	2519.227295
550.16394	734.020813
566.115173	107.988899
568.132812	11691.117188
584.129456	364.168182
586.144409	97135.960938
586.173523	1758.335205
587.90094	66.511887
589.213013	76.03006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216058
PEPMASS=341.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PGE1 alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCCO
INCHI=InChI=1S/C20H36O4/c1-2-3-7-10-16(22)12-13-18-17(19(23)15-20(18)24)11-8-5-4-6-9-14-21/h12-13,16-18,20-22,24H,2-11,14-15H2,1H3
INCHIAUX=CMHCOGHTKXUQKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216058
SCANS=4575
24.988747	11.0
25.392344	11.0
29.808176	11.0
32.838131	11.0
33.315063	11.0
52.532967	11.0
58.840656	11.0
77.197327	11.0
78.171867	11.0
99.835808	20.0
117.000175	11.0
123.042618	124.0
124.209145	11.0
135.401062	11.0
154.699524	11.0
214.507446	11.0
217.397079	11.0
333.416504	11.0
341.261932	258.0
342.224335	246.0
345.570251	11.0
378.909332	11.0
389.63559	11.0
391.584961	11.0
440.672546	11.0
482.296692	11.0
498.083221	11.0
525.237427	12.0
530.968994	11.0
598.986816	11.0
648.799133	11.0
708.353699	11.0
760.805969	11.0
774.609497	11.0
786.157288	20.0
857.551086	11.0
866.728149	11.0
874.560059	11.0
898.59668	11.0
910.19696	11.0
914.162537	11.0
926.416992	11.0
931.088562	11.0
946.545532	11.0
948.47937	11.0
972.720581	11.0
990.019653	11.0
1035.945435	11.0
1042.811523	11.0
1102.265991	11.0
1118.09082	11.0
1230.545288	11.0
1241.013428	11.0
1247.328857	11.0
1286.098999	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216059
PEPMASS=436.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Exatecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N
INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3
INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216059
SCANS=4576
57.033482	340.545135
274.0896	82.047729
289.114929	131.906097
290.114258	81.01207
303.090973	101.984802
316.103546	253.3853
318.112579	710.184082
331.089508	198.796783
344.090088	482.988129
347.120361	77.604233
347.146027	31.073551
360.125061	447.119934
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362.107788	459.599304
374.144012	77.937981
375.149902	4381.260742
390.100769	6871.074219
390.125336	116.906319
390.167877	42.500381
392.176239	357.539795
399.133057	97.222054
405.120361	148.522034
407.123901	117.050697
419.119904	99.017136
419.139557	38989.949219
419.162872	258.752838
419.747131	18.543837
419.97049	54.378967
420.397369	29.029865
420.515289	21.038517
420.750458	26.979582
421.425598	41.111374
422.773102	49.088768
436.16684	1547.350952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216060
PEPMASS=382.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprea1_400050 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1
INCHI=InChI=1S/C20H16FN3O4/c21-13-7-11-16-19(17(13)23-6-5-10(22)8-23)28-15-4-2-1-3-14(15)24(16)9-12(18(11)25)20(26)27/h1-4,7,9-10H,5-6,8,22H2,(H,26,27)
INCHIAUX=OLNJLTFSGFZCKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216060
SCANS=4577
123.080162	20.87833
196.056778	61.343037
200.074127	73.303558
224.050323	204.099655
239.061356	132.876083
252.044937	492.303528
267.058197	107.178696
279.046326	59.518543
279.054504	666.435059
281.073334	761.945312
281.08548	61.643147
282.072388	78.476982
293.07196	195.191071
295.053314	74.352028
302.102905	64.389923
319.050842	56.866657
319.058533	43.624176
319.08844	180.71579
321.103424	10605.75
321.119446	106.952744
325.059784	163.434158
354.087738	49.650139
364.109039	216.576141
365.094879	243.819763
382.120697	118.773582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216061
PEPMASS=466.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sutidiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)c(C2CC2)cc(Nc2ncc(N3CCN(C)C(C)C3)c(Nc3nn(C)c(C)c3)n2)n1
INCHI=InChI=1S/C24H32FN9/c1-14-10-21(31-33(14)5)28-23-19(34-9-8-32(4)15(2)13-34)12-26-24(30-23)29-20-11-18(17-6-7-17)22(25)16(3)27-20/h10-12,15,17H,6-9,13H2,1-5H3,(H2,26,27,28,29,30,31)
INCHIAUX=HKPQFVAUXAZCDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216061
SCANS=4578
69.044312	62.102947
83.059708	60.096581
84.081245	148.976364
98.095825	461.605164
111.092064	159.461929
112.085243	212.827591
122.070862	223.093674
137.107895	57.256611
150.071472	29.52684
167.097961	53.399246
189.110565	68.127235
192.093811	73.364944
257.146118	18.952309
286.146545	161.416168
298.147003	83.753777
313.154358	17.337221
315.174011	109.084038
354.186096	71.273315
355.201935	162.933838
367.180725	88.679283
369.192108	88.049393
381.194763	421.996979
393.191956	97.446938
395.209351	864.049011
409.224182	278.681519
410.222137	89.046326
435.242523	117.34024
466.283142	2075.341309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216062
PEPMASS=383.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PLX647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(CNc2ncc(Cc3c[nH]c4ncccc34)cc2)cc1
INCHI=InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
INCHIAUX=NODCQQSEMCESEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216062
SCANS=4579
107.060501	848.366394
107.627281	22.615364
109.044228	638.667786
131.060791	1327.922241
159.041	3008.433594
224.105545	1041.605469
253.092422	321.821442
277.092499	83.0
383.146912	752.111938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216063
PEPMASS=566.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216063
SCANS=4580
150.090195	21.755726
366.215424	3859.613525
367.244202	24.202656
466.26651	200.29068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216064
PEPMASS=544.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=161302-38-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CNCC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
INCHI=InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)
INCHIAUX=KKRYDPVDJYCEER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216064
SCANS=4581
44.049656	1541.036255
57.069572	421.918365
58.065201	1039.827393
60.044384	154.646667
71.060341	320.917206
72.044502	794.195862
77.038712	22.221016
79.053703	66.950905
80.048225	33.609348
83.06086	99.318825
86.059486	17.955164
91.054192	2227.805908
93.070274	155.380859
102.806427	69.137421
103.054466	279.62027
105.069366	653.805298
117.070152	178.953629
117.072121	430.127838
118.063629	148.503021
119.076126	70.908379
119.085121	527.609619
120.080429	7974.70459
120.090607	65.00959
120.095772	68.637817
121.075356	72.795769
128.061462	70.730911
129.069763	5178.960449
129.083328	20.884993
130.064896	101.549828
130.086685	45.938316
131.085526	767.536133
132.079987	416.552734
133.064148	884.822876
134.096115	7448.057617
134.105652	63.510445
134.714783	17.625488
141.070221	105.270119
143.085144	74.880104
144.078293	250.660767
146.05957	484.413696
146.096542	5828.541504
147.080994	491.565918
148.112259	968.013367
150.091171	10560.027344
150.105896	79.315559
151.87001	20.778683
157.084091	57.386837
158.097412	586.17749
160.111938	1189.151367
164.106842	3553.108887
169.025253	21.82745
172.113785	45.542198
175.123184	193.992722
176.107559	662.220215
181.13327	3863.233643
181.719635	27.33276
182.099548	43.451431
190.123306	322.587189
193.13269	1481.212402
207.114517	14.284185
207.150589	156.954132
208.096176	737.874023
219.110199	119.081856
225.124588	58.882481
237.128494	18.206978
238.159729	72.262794
250.157745	256.823059
266.156097	115.334587
292.169586	270.808807
309.196594	1032.681396
310.181976	93.154343
326.22348	524.71637
327.206635	1703.845703
344.111237	28.093554
344.233978	43840.363281
344.254974	792.089722
344.476257	15.625909
345.220123	38.222275
345.229126	49.498474
345.532867	38.032429
345.662964	20.528965
346.023895	31.764244
346.136902	31.87237
346.827454	29.521475
346.856079	11.85726
347.125824	18.025686
347.145538	28.137535
352.197601	69.998344
353.202026	21.811415
354.190552	48.260406
370.21402	844.925659
388.223145	882.448364
400.285309	34.412678
414.200989	266.903809
432.213654	5401.826172
432.22876	20.549402
434.73175	30.691048
488.275879	182.712936
607.33728	35.985828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216065
PEPMASS=594.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216065
SCANS=4582
91.02549	22.863464
95.050056	24.479498
99.004471	45.731632
99.079704	24.680761
123.033539	45.791504
127.000786	132.588882
137.048294	18.696957
150.01973	62.334507
158.008163	190.170029
163.046341	18.919283
185.019547	1095.559814
185.027496	46.019787
186.002579	42.727463
193.082382	17.610636
202.021484	70.108665
209.077545	18.814379
212.047012	13.390455
213.01506	144.207993
214.020493	167.931641
214.058777	81.680168
219.061737	39.861736
219.068741	31.184187
228.038071	786.424255
228.045959	20.968395
230.014725	43.384727
241.044434	40.397476
247.038956	1035.571533
247.057251	24.459942
248.039368	43.237865
248.066528	838.447449
262.018646	144.271454
262.027435	28.957409
289.022369	26.611177
289.030548	1070.000732
289.043915	56.85878
291.060089	42.075176
297.133301	16.694906
316.055939	26.089455
317.06134	900.672363
318.053894	21.291903
346.061523	23.866856
346.068695	73.532463
363.177155	31.355124
393.11557	10.128864
448.314911	14.768493
496.109955	14.153029
593.295288	39.310307
595.310059	14.055284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216066
PEPMASS=572.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216066
SCANS=4583
108.030884	18.070684
109.052956	33.306175
113.784309	23.98361
122.023453	575.072266
136.027527	172.115005
138.019104	82.452156
140.031494	75.287415
150.01741	516.54187
157.224564	47.080616
161.059662	40.917301
163.038071	422.457153
168.030045	138.296127
179.044739	185.346939
183.057648	80.678665
189.053314	107.349823
190.060715	330.826294
192.050705	47.371159
193.061676	34.603001
197.040909	87.367668
203.064651	79.277817
206.055023	110.802879
213.050125	45.608738
213.060654	51.339848
214.059067	4953.594727
214.072678	108.585434
214.254059	35.734547
218.054276	59.485283
219.05954	80.886581
219.064697	620.56134
227.032394	191.197952
235.073547	12.446992
236.963242	15.488325
247.01915	80.999992
247.038666	26631.287109
247.05455	73.865982
247.061203	81.760368
247.495255	27.978107
247.505142	16.6581
247.543945	15.480913
247.669708	10.816771
247.910767	12.332467
247.95752	31.932539
248.066315	5654.077148
248.076599	17.42696
248.092545	40.976711
248.190857	11.358217
248.219742	14.164567
248.304688	15.421418
249.035324	856.850464
249.06279	49.634773
250.081543	73.125977
250.978989	23.152975
262.050201	102.159569
294.07785	90.792885
295.079987	121.418648
324.083954	156.831161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216067
PEPMASS=417.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM 534 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)(C)CCCCOc1ccc(OCCCCCn2ccnc2)cc1
INCHI=InChI=1S/C24H36N2O4/c1-4-28-23(27)24(2,3)14-6-9-19-30-22-12-10-21(11-13-22)29-18-8-5-7-16-26-17-15-25-20-26/h10-13,15,17,20H,4-9,14,16,18-19H2,1-3H3
INCHIAUX=OFCXZLBZYMCRLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216067
SCANS=4584
39.023083	625.754578
41.038628	1257.421997
41.042469	142.60376
42.034115	124.96225
53.038528	177.962448
55.041565	82.792488
55.054394	7501.522949
55.062309	297.599548
57.069836	1846.258911
59.049183	1886.583862
65.03849	92.924507
68.036537	2119.068359
69.044746	11026.469727
69.052132	131.196289
69.069618	3707.297852
70.004211	25.33585
73.064835	267.381134
77.036873	91.350952
81.04512	1102.529297
82.052544	5030.754883
83.084694	256.260162
87.07991	1017.485535
93.035057	338.82251
95.049118	1504.168945
95.060242	13666.197266
95.073456	147.494202
95.085716	198.664154
97.100868	9427.637695
97.11306	137.716995
101.058334	537.951965
109.028748	99.633949
109.075775	3992.62207
109.101151	139.124466
110.036179	253.128143
110.075386	145.045303
115.111618	252.573563
119.085381	87.626404
121.038895	284.251099
122.08197	314.756653
123.04364	2004.730957
129.090973	132.890625
133.064636	102.29055
137.106964	3669.610107
143.106232	992.279114
149.059616	173.048981
171.138519	801.905518
177.091248	97.030197
191.104996	331.703491
219.136597	457.244873
219.145096	114.517036
247.144409	406.341614
247.152206	174.379044
275.199432	536.279297
343.238068	14617.580078
343.260254	318.365845
349.238129	468.618256
371.231537	349.961243
389.244293	459.460327
417.274506	23175.683594
417.300598	209.331985
418.562714	15.350948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216069
PEPMASS=611.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216069
SCANS=4586
43.01759	67.574371
57.034843	15.891618
95.08651	45.760723
97.064034	12.79384
111.090408	356.620575
113.106888	109.881851
123.040878	16.62781
123.079727	13.995157
139.11087	42.756207
152.061478	2093.077881
165.069992	2603.535156
167.047226	34.269173
167.085083	77424.359375
167.101135	2442.364502
167.11377	20.806046
167.193481	113.292686
167.460541	130.604111
167.468399	110.947227
167.69104	19.373055
167.781708	25.237478
167.921234	20.897532
168.028275	16.975117
168.208908	12.12995
168.325317	16.547726
168.351532	10.214231
168.839203	24.504293
169.085831	101.90464
169.679291	14.427051
181.083939	47.905685
266.105927	11.696399
283.072845	31.190639
307.149902	45.822159
307.226166	48.844257
315.095764	437.768158
353.191895	10.715798
359.121338	294.892303
389.226471	23.106461
426.186005	57.492336
443.192169	95.987129
443.204193	76.318489
609.321167	23.685768
611.327576	42.518307
611.346008	31.051525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216070
PEPMASS=657.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansamitocin P-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
INCHI=InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)
INCHIAUX=OPQNCARIZFLNLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216070
SCANS=4587
43.017174	68.916481
95.085365	79.813416
99.043533	140.803421
109.064011	65.081505
123.042709	69.699875
137.057312	50.325157
237.109055	70.95356
453.189911	41.395363
527.215393	67.765503
569.20697	367.313171
569.227661	57.378757
571.189148	47.113323
596.238953	77.350304
614.272461	56.827019
639.243164	38.34713
657.255371	2441.409668
657.305115	52.863213
658.232666	139.417969
659.226013	42.551151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216071
PEPMASS=635.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ansamitocin P-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
INCHI=InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)
INCHIAUX=OPQNCARIZFLNLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216071
SCANS=4588
81.069	106.615578
82.038681	79.042328
91.054443	55.192223
93.070976	121.463051
109.027283	296.88269
109.064278	135.077499
109.070625	37.692036
110.058548	41.64753
111.041985	89.702278
111.080078	412.488251
121.064552	59.198315
121.101624	47.954872
123.041512	90.857582
123.080704	179.09726
134.096024	102.107857
137.057297	40.289204
138.059753	96.191917
139.075546	161.295639
145.066483	53.23196
146.096664	101.818756
149.059616	184.697052
150.090363	73.061447
160.112381	161.614609
174.091003	223.026459
175.113922	72.30703
176.107513	54.345512
181.084167	120.742188
184.051529	197.957565
188.10907	56.915249
189.110931	107.364563
201.113052	73.349236
203.132507	71.021606
210.065781	30.693682
222.068878	219.830429
224.085861	167.876266
231.12262	53.585236
236.084427	69.309029
264.080078	64.841736
291.117218	40.426029
305.127808	52.118504
319.186493	36.393288
340.112793	52.18111
345.173645	90.667099
355.153839	45.186611
371.150757	180.353851
374.149963	65.891365
414.14447	56.151558
435.183289	276.468933
436.166199	101.891327
437.183594	184.631973
453.194092	857.291077
455.196198	226.451965
468.203064	30.292585
470.185333	41.2038
472.190613	123.180099
497.183624	122.839836
539.179626	21.746796
547.22168	2007.243774
548.208862	141.138794
635.367432	53.154366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216072
PEPMASS=319.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losmiprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)cccc1OC(C)C(=O)O
INCHI=InChI=1S/C17H15ClO4/c1-10-14(16(19)12-6-8-13(18)9-7-12)4-3-5-15(10)22-11(2)17(20)21/h3-9,11H,1-2H3,(H,20,21)
INCHIAUX=JQYJAGNNCNBFRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216072
SCANS=4589
74.014519	162.099564
75.022751	389.139893
79.053345	93.056534
84.983749	113.948868
91.05426	103.0
110.999565	6082.852051
129.009125	738.072571
135.041977	117.493927
138.994156	7695.320312
139.005646	1749.001709
140.991348	288.425232
143.481277	37.496624
165.069778	291.320282
194.069229	96.718697
207.06633	83.834457
209.058487	217.106308
210.06752	806.896118
238.09845	182.814209
244.028214	1127.491211
246.026779	130.619141
273.06778	218.393021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216073
PEPMASS=475.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ki16425 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
INCHI=InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
INCHIAUX=LLIFMNUXGDHTRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216073
SCANS=4590
43.0186	147.101532
77.038467	876.891724
81.069191	129.082306
89.005127	1106.858521
89.038109	286.150299
91.053925	1121.512573
99.044144	88.249382
102.046501	131.912766
103.053787	15086.276367
103.06797	116.796463
104.064888	301.671997
111.079369	38.503693
116.04937	255.605225
118.041473	2470.093262
118.064636	1951.654175
121.06292	107.832924
122.01825	124.922615
129.057617	711.818787
131.059402	135.588455
132.044769	107.140465
132.079819	304.036469
135.043945	195.411545
139.030624	27356.716797
139.044067	242.00383
141.027527	3672.191162
142.064713	949.730164
144.0802	541.755615
146.060059	394.709229
146.08403	1192.449951
150.012985	180.23262
159.091415	3347.158936
160.075623	934.477051
170.060883	206.164612
175.087097	184.288315
187.086594	3559.976074
205.03035	63.358307
213.066315	196.811234
223.041977	2691.142822
231.076569	3475.219482
293.095276	836.504517
295.092773	127.111382
337.085754	344.937378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216074
PEPMASS=497.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ki16425 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
INCHI=InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
INCHIAUX=LLIFMNUXGDHTRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216074
SCANS=4591
103.054169	311.729187
139.031265	473.291687
267.019928	66.096146
274.051697	293.804779
359.067535	3207.310303
453.102203	94.76844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216075
PEPMASS=449.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE ACETOPHENIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C12OC(C)(c3ccccc3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3
INCHIAUX=AHBKIEXBQNRDNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216075
SCANS=4592
20.84136	117.0
30.063395	126.0
30.278206	170.0
35.36076	171.0
37.687889	154.0
41.038723	352.0
43.017773	1747.0
43.054779	92.0
55.018265	172.0
55.053543	243.0
55.056469	147.0
57.034336	137.0
65.038918	129.0
67.054695	588.0
69.070038	411.0
71.048851	307.0
77.038589	633.0
78.922134	133.0
79.053741	1055.0
79.060326	88.0
81.03318	147.0
81.069893	1601.0
83.004585	100.0
83.049118	744.930359
83.084732	120.0
85.028328	260.0
85.06485	116.0
88.492699	121.0
91.055008	1288.0
93.070091	1255.0
93.076027	101.0
95.079239	146.0
95.086006	559.0
97.064598	14435.0
97.071312	317.0
97.077187	225.0
97.219887	95.0
99.043907	168.0
99.049576	138.0
105.033371	105.0
105.069305	2120.654541
107.084648	524.0
107.090797	134.0
109.064682	11072.0
109.100166	378.0
111.079353	270.0
117.07016	510.0
119.084908	817.737549
119.090019	139.262451
121.055916	110.0
121.064568	2805.693359
121.100502	364.0
123.042618	137.0
123.079567	2933.137695
123.086769	233.862366
127.076927	146.0
129.064423	160.935349
129.069611	400.064667
129.078323	104.0
131.085815	1036.0
133.10141	933.0
133.117172	113.0
135.080826	642.0
135.11734	553.0
141.090347	91.0
143.08577	1028.0
144.094467	193.0
145.10051	1252.0
147.045242	105.0
147.078232	106.0
147.082153	161.0
147.117065	664.0
149.097824	201.0
151.0755	150.0
151.110565	107.0
153.070724	113.0
155.085678	786.0
157.096832	275.622894
157.101196	604.67511
159.079544	195.0
159.118759	608.152649
160.152039	206.0
161.094955	463.0
161.130234	392.0
163.110794	91.0
169.102066	619.0
171.081253	108.0
171.116196	859.944946
173.098068	471.452698
173.131989	1855.0
175.112656	353.0
177.128159	391.0
179.085892	121.0
181.102219	194.0
182.108322	219.0
185.131516	217.0
187.11203	241.0
187.148682	409.235962
189.127121	239.0
191.131897	93.0
195.11734	168.0
197.132095	136.0
199.148331	184.0
201.134735	111.0
202.131638	219.0
208.13533	107.0
209.130692	531.048096
211.147079	764.0
211.157578	94.0
213.163589	389.0
215.141418	443.0
215.179657	98.0
219.13736	202.0
223.153748	167.0
225.126785	290.0
225.162766	156.0
227.149139	114.0
227.178757	156.0
229.159912	594.0
234.140137	139.0
235.149063	333.0
237.125549	148.0
241.193924	394.244446
243.174667	276.0
245.185471	106.0
251.177505	497.681122
251.187073	211.318878
253.159164	261.0
257.182587	101.0
257.190125	318.0
264.148132	93.0
265.194244	350.0
268.182983	150.0
269.16983	117.0
269.188324	2182.651123
270.195343	96.564583
283.207458	160.0
285.183136	178.0
287.123444	111.0
287.199738	447.0
288.194916	106.0
293.189331	389.615387
301.215332	434.248016
311.200378	1211.192383
329.210938	907.0
330.200806	121.0
415.251099	94.0
449.26358	608.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216077
PEPMASS=434.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-03382792 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2c1ccc(F)c2
INCHI=InChI=1S/C23H32FN3O4/c1-22(2)18-4-3-17(24)13-19(18)27(20(22)28)21(29)25-14-16-5-9-26(10-6-16)15-23(30)7-11-31-12-8-23/h3-4,13,16,30H,5-12,14-15H2,1-2H3,(H,25,29)
INCHIAUX=AGMOFKKOVMRGAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216077
SCANS=4594
67.053421	176.705444
69.070152	153.970474
79.053444	129.27536
97.065216	276.85437
237.161407	566.176208
255.171036	967.028992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216078
PEPMASS=469.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adamexine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(CN(C)C23CC4CC(CC(C4)C2)C3)cc(Br)cc1Br
INCHI=InChI=1S/C20H26Br2N2O/c1-12(25)23-19-16(6-17(21)7-18(19)22)11-24(2)20-8-13-3-14(9-20)5-15(4-13)10-20/h6-7,13-15H,3-5,8-11H2,1-2H3,(H,23,25)
INCHIAUX=HJJAXSOTUNRQSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216078
SCANS=4595
41.03928	135.0
67.05526	106.0
69.310455	117.0
93.071053	79.0
135.116745	1111.0
135.13179	83.0
185.882339	11.0
237.067856	11.0
296.000977	74.0
321.04776	11.0
362.862274	11.0
366.966583	11.0
818.947876	11.0
938.031616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216079
PEPMASS=374.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydrolenperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(C(O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C22H25F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18,22,27H,1-2,11-15H2
INCHIAUX=ICAYNKLSQSKOJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216079
SCANS=4596
24.523035	10.563384
50.95525	12.57197
69.03347	32.615944
74.014374	54.122826
75.022423	316.747681
80.049255	99.548691
83.072853	49.248947
94.065529	46.755692
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95.029114	3461.568115
95.036621	29.977226
95.042473	28.166878
95.063759	19.978384
97.045471	58.250381
98.096893	50.983646
109.044785	930.604675
113.039886	743.408752
113.047585	32.116177
120.080429	71.621857
122.341385	15.610549
122.974373	15.515599
122.998573	37.008617
123.008812	42.259972
123.014511	49.83577
123.024063	74712.890625
123.036705	2774.894531
123.344017	88.647408
123.350815	58.298923
123.635353	10.990846
123.683205	10.749528
123.815941	22.350817
123.823425	16.097029
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123.928185	10.759828
123.94648	20.157202
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124.017639	44.842815
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124.421852	10.254635
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124.649658	17.406071
125.026848	103.987465
133.049393	40.132439
137.075119	54.965004
147.062286	36.803711
149.075165	85.567352
150.071152	68.388947
161.061554	14.123104
164.980423	43.020554
165.071213	35260.332031
165.078217	14.597586
165.086227	223.435715
165.092239	18.921913
165.441238	16.480436
165.44931	14.250181
165.898102	15.303239
166.057144	10.35183
166.084259	10.894023
166.090332	10.586624
166.099243	31.061808
166.184753	27.793922
166.260941	13.759686
166.281601	12.137263
166.447189	25.995705
166.529861	14.277315
166.81636	16.173018
167.240524	24.650635
167.740311	23.301182
190.101273	42.284054
192.117554	556.42749
194.097809	114.390007
210.128357	70.395844
338.17276	72.621071
339.175507	20.117243
356.180786	1499.285889
356.20639	35.752747
372.108856	16.407179
374.193054	2382.172607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216080
PEPMASS=391.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216080
SCANS=4597
42.034283	179.503754
56.04969	876.254089
65.039001	466.508179
68.049011	240.410782
70.066444	499.130829
79.053215	116.056396
80.048927	76.038673
82.064514	83.30806
84.080902	2692.669434
91.055641	162.436569
92.049461	1750.078857
92.05648	46.981716
93.045982	66.639687
94.988953	63.287495
96.080048	143.88916
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106.063919	39.683224
106.069458	86.656509
116.050285	304.24469
118.065147	387.649506
119.052322	22.687759
119.060364	37740.390625
119.073318	602.829346
119.374748	20.855583
120.055794	55.99741
130.066269	70.997726
132.067688	174.852295
133.042023	81.567436
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135.055283	549.009033
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145.024368	196.311432
161.070816	54466.132812
161.079147	94.699249
161.086136	330.640747
161.437576	11.350764
161.978226	12.681229
162.062958	60.931896
162.127884	25.660942
162.75116	41.822914
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168.060898	142.606323
172.036041	1030.89856
180.063263	92.837631
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200.068726	1168.550659
202.085632	88.587746
204.11261	823.463501
210.096924	392.631073
213.065079	32.350029
215.086517	45.864513
216.112122	88.827072
228.084778	440.488251
231.10965	43.929726
237.11937	184.283752
242.103531	41.710262
255.111694	306.40329
257.126404	2398.871338
351.162384	169.890366
371.165314	775.289795
371.196869	29.375217
389.160217	175.483841
389.167053	19.776331
391.174957	12661.269531
391.203949	68.275673
392.203827	102.900963
393.623535	19.883305
393.84256	13.387204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216081
PEPMASS=562.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216081
SCANS=4598
42.032669	41.698784
77.038826	695.105774
79.054085	819.812073
85.041443	13.89244
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103.054214	252.311859
104.049141	307.220428
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106.065323	27511.458984
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106.078041	179.431549
106.08416	44.1063
106.85714	20.799921
107.055061	13.404237
107.060921	92.545601
107.079918	27.231712
107.439041	30.176229
117.069221	27.48028
120.080612	1761.879272
121.076355	231.253052
129.069946	51.302273
131.06041	40857.875
131.073441	376.709351
131.080414	12.38328
131.86734	47.974842
132.049088	34.349701
132.055069	138.708725
132.080383	426.942322
132.086472	91.24704
134.096786	965.741638
144.080093	26.981138
145.066299	64.913803
145.084839	64.305046
146.096466	283.746521
147.062775	29.063309
149.071121	91.242134
150.090683	18.049932
157.06279	77.728622
162.088791	41.492546
164.106995	883.801453
168.07988	65.144684
176.109268	85.697212
177.066025	76.667488
190.085129	78.54203
201.10405	39.413551
208.119415	40.63232
221.094666	63.001427
225.139481	544.134399
229.094879	320.862183
229.09964	32.14716
236.11824	4002.280762
236.321213	32.75882
237.139862	148.46315
239.150009	80.917839
246.128983	63.619392
248.143768	93.990448
249.143478	68.450844
250.157364	75.590469
251.116699	529.266602
260.145081	206.219131
266.151611	63.939335
266.156738	33.463844
278.154388	110.699615
293.129486	67.92514
295.178741	17.645641
325.155396	149.73967
335.164093	522.745483
337.153961	434.951385
339.17569	159.693924
340.176147	134.721207
353.19812	77.729439
426.216675	110.864922
432.229218	1555.976196
444.215698	22.702662
444.228516	459.482025
455.206329	158.965302
456.210144	91.763145
562.286499	21.510586
563.28009	49.861748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216082
PEPMASS=322.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clopidogrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1
INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
INCHIAUX=GKTWGGQPFAXNFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216082
SCANS=4599
44.985191	56.9482
45.033539	1431.584229
51.022896	92.395355
65.039482	249.91066
77.038635	1574.488037
89.039009	171.844711
91.054375	4984.213379
91.062271	98.432114
91.649445	34.293938
95.048805	77.233093
105.033592	2704.774658
109.064278	103.653595
111.026543	185.693909
117.056694	251.520905
119.059166	218.051498
125.014999	8264.474609
125.041435	120.71946
127.011688	1068.804077
127.029816	98.792358
133.028488	232.928467
138.038132	193.925034
138.995255	334.101349
148.051285	516.058167
152.026093	6381.158691
154.023178	310.023102
154.04213	657.242493
154.961792	72.606659
155.025681	21130.539062
156.03804	193.95993
157.022873	1781.140015
183.02092	6640.410645
183.040054	118.372551
184.052246	10200.162109
185.015656	352.380951
186.049271	975.31311
212.047653	4186.866211
214.043655	507.631622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216083
PEPMASS=461.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB1 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(C#N)cc1)N1CCN(c2c(Cl)cc(C#N)cc2)C(c2ccc(Cl)cc2)C1
INCHI=InChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3
INCHIAUX=GTOMRUVXHAYDFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216083
SCANS=4600
77.038239	318.73175
102.046387	333.492737
103.054115	8676.327148
104.049751	609.889404
116.061478	315.219421
118.064819	486.276703
128.063828	308.138214
130.064972	21605.587891
130.07547	109.62085
131.082291	92.122269
132.081741	704.924072
139.030853	884.16925
141.027649	263.255341
143.060562	901.610413
145.08902	551.739258
154.041885	2070.915527
155.060196	86.513535
156.039719	480.961243
163.031952	78.552582
164.024109	191.645767
166.041412	5233.674316
168.039841	1072.887207
168.057968	100.837845
179.036179	2421.601318
180.057816	783.649475
332.071014	436.649536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216084
PEPMASS=427.972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IMD-0560 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(F)(F)F)ccc(C(F)(F)F)c1)c1c(O)ccc(Br)c1
INCHI=InChI=1S/C15H8BrF6NO2/c16-8-2-4-12(24)9(6-8)13(25)23-11-5-7(14(17,18)19)1-3-10(11)15(20,21)22/h1-6,24H,(H,23,25)
INCHIAUX=SVGRIJCSKWXOPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216084
SCANS=4601
198.938873	765.000854
200.936279	334.832336
210.031479	643.506409
236.014145	131.688248
369.949066	109.914429
387.960663	463.570374
389.961304	267.429016
407.964478	735.876892
409.959076	503.151947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216087
PEPMASS=431.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racemic Tamsulosin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1
INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
INCHIAUX=DRHKJLXJIQTDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216087
SCANS=4604
202.08374	97.208427
223.026657	30.657322
230.07666	28.037798
293.093567	96.014687
431.158569	287.213257
431.178986	24.093222
432.172058	38.586063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216088
PEPMASS=409.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racemic Tamsulosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1
INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
INCHIAUX=DRHKJLXJIQTDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216088
SCANS=4605
44.050144	2225.842041
44.055195	150.723862
51.024017	81.635345
55.017883	178.885178
65.038429	288.97168
70.065315	1184.260254
72.080673	94.690628
77.038437	733.133667
79.054726	302.647552
81.033379	123.639893
90.047462	231.123688
91.054253	4381.966797
92.049629	599.930908
93.034119	297.306885
93.06926	274.315369
97.009811	115.870071
103.054039	296.093353
104.049782	1114.011108
104.063881	159.964493
105.033752	1328.053711
105.06974	1863.975586
105.081146	55.609009
107.049248	563.976624
109.028397	286.866608
109.065216	101.913506
115.054543	2059.518799
117.069672	7468.677734
119.049118	1159.420654
119.085892	681.674805
119.095398	51.520981
120.044441	7511.274902
121.02935	88.490448
121.05072	342.304565
121.065285	1751.530884
122.03624	457.306549
123.026276	74.213593
128.062531	81.326263
131.049377	116.850647
132.057541	499.225494
133.064499	4147.619141
133.081482	104.573997
135.080536	303.367676
136.075546	417.754547
137.059235	971.192078
141.037308	86.411034
144.081085	112.995529
145.065903	176.024979
145.075882	357.084503
147.080322	10658.619141
147.088867	83.843346
147.093643	124.159668
148.073746	155.368027
148.08812	32045.4375
148.101898	137.744781
148.113098	46.128441
149.517487	22.838673
151.021286	134.604065
152.999863	142.17952
154.999588	47.806709
160.075897	232.391022
162.069473	216.151215
163.075394	256.83429
164.104584	109.60807
168.010986	2469.673096
170.00592	54.311298
171.012466	83.526184
175.100632	141.228287
176.106903	175.304199
178.030121	70.967239
182.117325	373.023041
185.027161	1320.592896
186.022461	62.315838
187.02388	105.772232
190.123718	305.220734
196.043152	45.828754
200.037247	22902.337891
200.04808	58.755516
200.865845	27.912376
200.883209	20.790194
201.225922	35.407917
201.241821	19.351324
206.11702	217.58403
208.132294	483.777588
211.043198	620.210266
227.062149	39.250946
228.020782	19.41007
228.069138	35848.613281
228.086914	98.085258
228.948273	30.925653
229.409302	25.331108
230.063736	884.906677
230.099686	25.32823
271.097076	33.835587
271.111542	6394.016602
392.141937	96.970779
409.179871	1314.816528
409.216461	11.914435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216089
PEPMASS=398.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoloperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCc2c(-c3ccc(F)cc3)[nH]c(=O)o2)CC1
INCHI=InChI=1S/C22H24FN3O3/c1-28-19-5-3-2-4-18(19)26-14-12-25(13-15-26)11-10-20-21(24-22(27)29-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,27)
INCHIAUX=FCMGKQUKZIJJSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216089
SCANS=4606
42.033783	67.047104
44.049988	77.902725
56.049335	521.474304
57.058792	90.156319
65.040939	121.783859
70.065353	2579.749512
72.081085	81.785034
77.038658	229.47551
79.055237	82.304359
82.027985	91.868233
82.065865	92.734169
83.061279	97.807365
84.081352	249.460144
91.054321	564.249207
91.066635	64.285042
93.034599	162.18251
93.05706	164.686722
93.069321	84.92514
94.064995	462.001434
96.081459	68.515701
97.074638	100.31881
98.047592	12.588665
103.052574	54.000797
105.056976	118.889603
106.065361	350.151276
107.048813	407.858002
108.04422	83.07708
109.044662	1514.06189
115.053848	1998.791992
115.065033	55.939117
116.048935	51.671459
118.064705	1275.978516
120.044708	3458.728027
120.056808	18.347698
121.043419	57.43504
121.064545	354.807922
122.039742	465.903809
122.094933	35.02914
123.060562	327.009827
124.076622	137.334885
130.066269	68.510559
131.048538	65.359497
131.05867	172.515625
132.079727	126.66436
133.045242	849.424988
133.05452	169.450577
134.060989	799.631592
135.060501	11406.241211
135.067337	376.643036
135.07579	153.169525
136.054108	71.634567
136.075378	970.600403
137.040665	249.670258
146.059479	58.176266
146.085602	59.389816
147.053452	71.535477
147.066803	42.397053
148.075409	279.218384
150.071762	379.933258
150.091324	4312.0625
150.115082	44.781929
159.090408	56.412804
161.083923	121.461555
162.07106	598.245911
162.090927	1064.95105
163.054489	320.70401
164.109253	141.614059
174.09111	179.857834
175.085785	610.367859
175.123672	131.610443
176.105743	41.810684
177.103806	284.82431
178.065063	145.592178
188.085632	146.698166
190.11026	5377.052246
190.118179	54.482761
192.126602	46.896408
193.13327	1373.682007
203.118835	1221.202881
203.128311	14.301592
204.117126	101.475929
205.133011	3795.799316
205.147751	146.830658
206.058823	102.822655
206.06337	192.555176
206.09642	148.639206
216.126251	39.881359
219.127472	40.827271
219.147293	119.209877
249.103851	627.255981
263.120148	31.385178
335.150879	80.188904
337.170288	122.343719
396.172119	121.442848
398.188232	4761.258301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216090
PEPMASS=330.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meprotixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1C2(O)CCCN(C)C
INCHI=InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
INCHIAUX=LAYVFLWAVIGDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216090
SCANS=4607
27.730179	97.0
33.722301	143.0
42.033504	779.0
44.980125	77.0
45.059162	96.0
51.021774	126.0
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58.065628	1809.010986
58.068966	143.989075
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72.080734	665.0
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79.054344	102.0
84.040489	44.0
84.080811	14462.0
84.086014	231.0
85.088936	641.0
85.615761	42.0
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103.055145	259.0
103.510872	110.0
111.025429	237.0
115.054047	60.0
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121.065643	75.0
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132.118042	131.0
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147.028275	179.0
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151.022797	88.0
153.071762	131.0
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160.088745	208.0
165.064301	220.0
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177.037308	63.0
184.034607	2082.0
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190.07486	80.0
191.084656	596.0
191.091751	109.0
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196.335739	86.0
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202.076782	246.0
208.085281	178.0
208.088089	170.0
209.040665	155.0
210.907715	70.0
211.062836	89.0
212.029129	163.0
218.070267	87.0
219.081879	874.0
221.041733	2117.817871
221.058441	81.0
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223.061844	97.0
225.031891	95.0
225.038956	93.0
225.574097	51.0
226.044571	565.0
227.052673	11648.436523
227.067383	57.0
228.321091	49.0
229.044052	116.0
229.04837	180.0
233.094559	109.0
234.050369	760.0
234.103256	2809.17041
234.117172	88.0
234.203705	113.0
235.068359	174.040924
235.814453	72.0
236.065567	2889.638916
237.038589	1639.0
237.094467	34.0
238.060379	130.0
241.052795	103.0
241.067932	3813.092529
241.086929	87.0
242.07724	77.751106
250.042847	91.0
251.053238	545.322571
251.062134	135.0
252.060745	3416.0
265.069427	248.0
267.020935	46.0
267.056885	75.0
267.084259	14834.459961
267.105652	96.0
267.930237	56.0
268.424072	52.0
268.931244	67.0
269.08017	258.97467
269.686432	41.0
270.112152	48.0
270.148315	117.0
270.507233	45.0
279.416443	45.0
311.933594	58.0
312.130585	46.0
312.142761	4415.084961
312.15921	129.0
312.177765	105.0
313.480591	73.0
421.764984	99.0
424.21991	118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216092
PEPMASS=421.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143943-72-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c2-c3c(ccc(Cl)c3)CCn2c(=O)c(-c2ccccc2)c1)N1CCC(O)C1
INCHI=InChI=1S/C24H21ClN2O3/c25-17-7-6-16-8-11-27-22(19(16)12-17)21(23(29)26-10-9-18(28)14-26)13-20(24(27)30)15-4-2-1-3-5-15/h1-7,12-13,18,28H,8-11,14H2
INCHIAUX=ASOBQUGZPVVXJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216092
SCANS=4609
42.034283	117.640823
43.01786	303.984924
43.024307	21.693335
43.0546	68.804863
58.028618	417.88681
58.065876	58.831188
68.049065	46.277527
68.054817	29.667488
70.064651	62.827404
71.049957	119.588539
77.039703	55.415737
84.044121	85.356628
86.023811	649.065674
86.06015	82.57856
97.030121	30.080299
103.054207	791.933472
105.034462	44.293015
114.054443	523.330078
119.05143	96.390442
130.066071	17.55455
142.063171	58.191422
144.078903	59.965824
164.023697	61.537521
164.028748	52.22197
166.040848	98.001877
168.037613	66.217941
170.094376	54.331192
176.106583	86.113647
190.041748	35.985901
216.102936	26.377945
275.05188	12.525599
278.070343	50.850658
299.093628	192.874069
308.084259	279.114868
310.086151	52.334438
334.063538	1455.474976
334.089752	16.409756
336.060974	298.713593
336.080078	510.048798
336.089905	22.469486
377.13739	38.225727
403.120483	39.030163
421.116028	85.670502
421.13208	11076.047852
421.155731	24.465044
422.632568	16.541882
423.295746	11.03553
423.495636	10.800702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216093
PEPMASS=421.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216093
SCANS=4610
107.966789	54.185905
421.006378	51.589039
423.007721	33.205025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216094
PEPMASS=399.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216094
SCANS=4611
75.023247	105.704491
84.036423	158.871353
89.040741	65.690186
126.03476	87.72007
127.040268	137.991302
135.046158	88.43428
146.03981	1198.11377
153.043488	53.00956
154.945908	66.168083
164.050095	210.307785
173.051468	844.957153
174.036011	104.692894
181.038742	73.528435
182.051773	265.224396
201.045319	299.924896
221.065277	167.053726
223.067017	665.594421
247.063522	55.097122
248.067841	79.473801
249.085114	70.96151
274.079529	279.121094
275.062103	146.709976
275.085175	1049.062012
276.069397	489.634308
285.96524	71.061874
302.070526	336.412598
302.082489	172.638168
303.080353	7068.561035
304.074036	175.945465
326.988953	161.906143
354.003815	537.088379
356.002258	378.162537
381.981628	139.996674
381.99884	20999.423828
382.024414	143.86348
383.04718	66.114464
383.171875	20.517574
383.996887	8962.694336
384.020416	68.909927
384.044983	20.756319
385.820435	17.626938
399.02359	173.920807
400.010498	2698.93335
402.008057	912.659058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216095
PEPMASS=343.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-0777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1
INCHI=InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3
INCHIAUX=YXEQXPNSBUIRDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216095
SCANS=4612
43.018066	804.944214
43.022343	93.781204
54.032597	53.621948
56.049408	96.993538
65.039581	71.858658
67.054214	538.959534
69.033531	126.300972
77.038734	511.811035
78.03331	185.189316
79.054153	548.094177
81.056381	117.418625
81.069771	934.799255
81.079659	24.92404
91.054329	1331.562012
91.067207	49.363422
93.057587	879.206543
93.068649	149.001358
94.065071	8655.0
94.080391	86.941505
96.080627	785.11969
103.053177	344.347321
104.99369	63.770206
105.069778	20834.607422
105.080757	98.82383
105.086334	89.629913
105.952614	26.888409
106.064972	65.035042
106.081711	34.834011
106.091057	74.095337
106.669724	26.299881
107.086189	646.957703
115.054382	529.221802
117.056091	20.845106
117.069977	13601.939453
117.079048	102.389755
117.08403	115.001938
118.065033	942.4552
119.048241	88.781296
119.060211	30.038612
119.085472	2586.937012
119.098221	20.905861
120.080612	381.889252
122.059906	1301.544067
127.054016	263.79248
128.061752	2200.005859
129.070389	65.404121
129.862686	11.534757
131.085464	1556.422485
132.081238	348.803223
133.099228	692.455872
133.103409	60.904202
133.10788	58.454029
134.05925	539.807678
136.07576	10590.68457
136.084503	92.77066
136.089767	23.692747
137.072083	121.759605
142.072479	61.82827
143.085281	4014.112549
143.097076	84.369995
145.064667	53.42701
146.096176	763.228516
148.111801	9009.589844
149.080597	59.501492
150.090225	199.683304
155.060196	33.360344
159.079544	324.980011
161.096405	8853.054688
161.104492	36.04866
161.114227	92.768974
166.123199	169.945358
181.132996	70.817108
183.149429	28.347523
192.104706	142.118912
234.146011	41.504833
236.142578	46.341221
254.15451	7009.164062
254.174469	52.915821
296.200531	46.830315
308.19278	32.760704
308.200928	630.143188
326.2117	758.277527
327.220428	63.313797
343.240997	94.459328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216097
PEPMASS=498.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SRT3109 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO
INCHI=InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)
INCHIAUX=QVKPEMXUBULFBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216097
SCANS=4614
377.086914	46.004795
441.042694	57.779613
441.0495	406.218262
443.040833	21.193598
498.101746	26.939241
498.104767	97.848106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216098
PEPMASS=476.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SRT3109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2c(F)c(F)ccc2)n1)C(O)CO
INCHI=InChI=1S/C18H23F2N5O4S2/c1-11(14(27)9-26)21-15-8-16(24-31(28,29)25-6-3-7-25)23-18(22-15)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,26-27H,3,6-7,9-10H2,1H3,(H2,21,22,23,24)
INCHIAUX=QVKPEMXUBULFBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216098
SCANS=4615
39.022552	65.927277
41.039055	101.937904
42.034283	41.181911
43.018501	211.043427
43.029205	270.789734
44.049709	358.026794
45.033173	42.431301
45.045616	142.042053
55.029659	447.974792
55.055054	141.422791
56.049469	72.96785
58.029102	114.517838
58.065327	6715.344727
58.073021	74.734314
59.048988	78.995781
59.990463	42.081245
67.02932	78.817108
69.044502	185.697708
70.06514	527.159302
71.049446	1114.19043
71.060028	802.96405
71.989616	17.450886
72.043732	205.456345
73.039932	1589.153076
82.040291	125.522751
82.063354	151.584915
83.059479	70.17231
85.075829	384.014252
87.003059	87.967163
88.07579	143.793823
89.059181	301.135406
89.065002	19.699341
93.04483	283.858582
95.060257	128.924713
97.076637	127.715401
98.034851	339.589874
98.06057	76.898529
98.071457	50.671356
99.055382	2661.533691
100.037537	121.72184
101.019447	102.771355
107.061188	24.677015
108.055359	135.018997
109.040688	48.734558
109.05098	479.272461
109.066101	132.627823
110.052925	30.743938
110.072609	285.882843
113.048592	39.212322
113.07235	40.120735
114.011932	55.335072
125.07106	47.038765
126.012764	96.549446
127.035393	11235.449219
127.049065	95.686798
127.055832	19.237535
134.069473	85.032005
135.066071	532.26886
140.015732	153.339981
140.029007	100.053322
141.021988	219.909775
142.031784	28.630846
142.043411	83.09478
143.081406	5254.612793
143.095276	36.324005
151.033051	58.650459
154.045624	93.246109
154.076736	66.427338
155.081696	194.214493
166.046295	101.509544
167.039154	530.8349
169.052551	57.150272
170.093536	263.604828
171.522842	56.972637
179.040909	101.784012
184.002747	66.014725
188.061386	72.393913
202.063797	68.902321
203.046097	42.321365
209.078629	74.010216
210.057358	141.402618
211.039993	92.942795
228.042053	20.408054
228.064285	177.307739
238.025833	87.495705
260.100983	42.931427
266.043365	47.66798
267.049438	432.298218
268.07309	23.957304
295.077545	15.65434
295.085754	95.749687
304.120117	17.110723
307.083954	64.695961
317.087189	74.370979
326.073914	115.474144
331.002716	127.043785
331.013031	715.749695
337.085968	32.398624
337.094452	312.964844
355.097504	141.66333
355.104553	594.509705
357.024231	34.532463
357.030273	309.63382
371.040009	119.080193
371.099121	366.48053
375.042969	81.103233
383.050171	136.498077
401.054932	849.567017
402.063446	73.028999
419.048889	39.353867
419.066254	15936.457031
419.799713	20.93988
420.516388	10.07904
420.982361	16.006872
437.077209	351.20874
476.117828	20.108147
476.128265	153.791397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216099
PEPMASS=347.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bindarit [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216099
SCANS=4616
65.039169	123.832047
91.05426	8145.822266
91.061302	160.805145
221.106689	1961.519287
261.098297	193.09317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216100
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bindarit [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216100
SCANS=4617
29.769499	11.0
36.525352	109.0
65.038582	696.0
81.069527	73.0
88.943451	103.0
88.953827	25.0
91.011299	121.0
91.054192	21600.0
91.066772	244.0
91.329224	23.0
91.371254	25.0
91.437325	35.0
91.748466	63.0
92.302917	36.0
94.244453	44.0
122.288757	11.0
155.921906	32.0
178.075333	28.0
204.082336	192.0
206.084106	120.0
221.106934	1220.0
224.612701	27.0
232.641571	89.0
334.042969	11.0
990.148376	11.0
1091.685547	151.0
1126.372314	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216101
PEPMASS=402.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emapunil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216101
SCANS=4618
57.070641	68.443863
58.06535	3296.763672
58.07201	125.761528
65.038506	959.723206
69.045235	175.529724
77.038292	728.998779
79.053741	272.871765
81.046791	176.435806
91.012093	64.782997
91.044266	39.75309
91.054153	47857.566406
91.059532	53.365799
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91.32946	33.624531
91.335228	60.596989
91.664215	25.409946
91.77459	23.101097
91.913261	20.089474
92.098099	16.723579
92.161102	34.307674
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95.050552	66.08799
100.074745	86.409882
103.054016	463.22818
105.069778	612.905762
105.077133	53.863052
107.049553	565.132507
109.027107	143.067291
119.050499	49.881252
120.080864	86.089989
134.09906	269.597443
136.050522	464.520599
148.074524	81.566742
148.11232	832.493896
149.045746	191.044724
156.064789	129.498047
170.068985	24.152788
176.107315	1018.940369
184.086792	205.156052
185.096115	224.223328
197.082489	117.52774
200.079819	373.910706
211.095764	519.864075
227.092636	13722.796875
227.107315	103.855965
227.126556	18.628366
228.06842	22.235643
228.436523	16.624941
239.09285	1184.45752
240.09201	75.743782
241.107635	60.514847
267.08783	1147.852173
310.131287	58.758427
317.140839	148.151398
329.13855	394.510925
374.159637	84.940941
401.877991	25.492088
402.19278	26261.958984
402.215485	120.907616
403.045837	42.376614
403.957092	20.508852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216102
PEPMASS=370.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216102
SCANS=4619
69.032814	75.743858
73.048691	17.633217
135.047852	267.296082
148.056244	132.406128
153.069931	213.255234
162.071259	127.84964
172.054306	110.630356
173.072891	130.285507
180.080185	291.820953
185.064194	936.17749
198.070236	743.064514
200.086823	9971.070312
200.097214	184.354019
203.105545	84.295631
218.096329	185.038071
218.103668	20.233397
246.092255	1584.013794
246.128647	33.467052
274.123932	6717.67041
274.137024	69.768929
296.075378	4204.667969
296.105988	30.797434
298.069	39.149277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216103
PEPMASS=392.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216103
SCANS=4620
41.038273	114.0
48.798328	11.0
70.7668	11.0
101.003136	116.0
135.056931	90.0
159.059723	78.0
162.070786	113.0
172.057266	120.0
182.096695	84.0
185.06073	538.0
186.074127	166.0
197.095718	11.0
198.075928	52.0
200.087967	2386.0
200.103867	76.0
200.942108	16.0
202.106003	130.0
202.950836	38.0
226.386292	11.0
246.091599	377.0
274.104553	93.0
274.124054	4847.826172
275.088348	12.0
275.141968	150.0
277.720398	13.0
296.106201	1157.661499
296.514587	26.0
298.063599	25.0
370.718933	11.0
568.982666	11.0
650.72876	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216104
PEPMASS=417.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1178000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C25H20O6/c1-29-19-10-7-17(8-11-19)24(26)20(13-16-5-3-2-4-6-16)23(25(27)28)18-9-12-21-22(14-18)31-15-30-21/h2-12,14H,13,15H2,1H3,(H,27,28)
INCHIAUX=VJWJTNIBNOJJIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216104
SCANS=4621
51.024632	36.693886
77.038399	4512.572266
77.051399	88.63958
79.054527	795.551636
91.054115	947.485352
92.026207	667.875244
103.053185	76.424515
105.033264	371.87854
105.045578	94.741333
107.049309	2785.59082
119.086082	24.329609
125.059906	555.421204
129.033646	597.020508
135.030029	29.307686
135.044037	44988.285156
135.057663	1218.004639
135.465729	37.113834
135.732224	42.629398
135.986694	34.901768
136.290421	30.531494
149.023315	1176.491333
157.028152	1254.422485
159.045532	138.793945
179.086395	546.917419
197.096008	137.302002
201.018219	871.304199
203.032578	242.709549
203.562119	27.431892
205.065338	206.250366
207.080429	237.786774
221.094055	115.980621
231.028366	303.310883
233.059784	358.087982
235.075668	264.033508
249.090256	91.59037
263.071045	968.152527
285.129242	63.381111
296.117157	52.881927
313.125458	89.788986
321.08078	96.586319
323.105377	36.641083
337.119354	85.352524
371.125366	168.22905
399.122742	1007.157104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216105
PEPMASS=455.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amethopterin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216105
SCANS=4622
106.064941	66.720718
133.053207	80.051254
134.060303	1944.90918
135.079041	22.447834
175.073029	1574.275513
308.124817	1968.289185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216106
PEPMASS=398.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoloperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCc2c(-c3ccc(F)cc3)[nH]c(=O)o2)CC1
INCHI=InChI=1S/C22H24FN3O3/c1-28-19-5-3-2-4-18(19)26-14-12-25(13-15-26)11-10-20-21(24-22(27)29-20)16-6-8-17(23)9-7-16/h2-9H,10-15H2,1H3,(H,24,27)
INCHIAUX=FCMGKQUKZIJJSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216106
SCANS=4623
42.033737	478.816193
44.049648	237.316895
56.048985	862.346008
57.057186	147.548737
65.037613	186.242035
68.049538	171.830444
70.06472	3212.930176
70.07563	51.5033
72.080338	68.199333
77.038757	232.631836
79.056892	166.728027
81.056	51.360153
82.029785	143.372314
82.064873	295.84079
83.060944	205.616959
83.654648	41.43174
91.053795	1012.960022
91.063171	63.475712
92.049149	117.637543
93.033508	212.980743
94.064194	294.984894
95.048889	53.256695
98.082664	157.073074
103.05497	195.156265
106.065712	520.222656
107.048195	180.767151
108.043594	75.163437
109.044914	1600.032593
115.053879	2667.667236
118.065865	1909.018555
120.043938	5715.789062
121.064499	377.580933
122.039909	397.478668
132.04454	56.550396
132.082123	109.705284
133.044861	1364.561401
133.051254	451.446228
134.05928	1248.569824
134.094238	135.358597
135.026718	73.734154
135.046219	192.431107
135.060425	14116.420898
135.068222	448.0914
135.074951	193.856079
136.075882	853.515808
136.20813	34.013367
137.042633	93.669609
146.061188	256.858185
146.083176	150.307129
147.058487	68.249176
148.055496	42.786633
148.075516	876.068115
149.061447	91.372284
149.083969	112.704247
150.071304	354.052277
150.091507	5084.697754
150.104065	133.588608
150.412964	19.591751
159.090988	103.517395
160.063889	127.904961
160.074799	217.398438
162.07164	1034.491943
162.091293	1761.213257
163.055359	651.519775
164.086639	128.360748
164.10675	65.648697
174.091049	153.603943
175.088181	393.806793
176.089935	515.024658
176.106995	153.603943
178.063217	271.759857
178.071869	106.588531
188.093567	78.274277
188.108093	55.327686
190.10994	6525.945801
192.126236	86.67247
193.133606	1512.414673
193.154495	51.812363
203.117615	1784.674561
204.125443	145.934784
205.133545	4982.515137
205.151932	54.473686
206.054779	72.06826
206.059052	360.158752
206.099289	254.376419
215.113266	58.722572
218.098755	133.809479
219.149887	122.231239
231.148865	448.683044
249.103973	911.777954
263.121094	97.346336
396.170624	214.561157
398.1875	5023.452148
400.417969	45.543125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216107
PEPMASS=562.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216107
SCANS=4624
77.03759	468.59317
106.064827	7763.894531
120.081245	319.473785
129.069427	103.668922
131.060165	10842.641602
131.073029	35.199398
132.080902	95.556305
236.118378	688.34021
294.076508	35.755703
432.228058	245.888367
444.224182	80.450462
455.208557	84.232002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216108
PEPMASS=322.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clopidogrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1Cl)N1CCc2c(ccs2)C1
INCHI=InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3
INCHIAUX=GKTWGGQPFAXNFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216108
SCANS=4625
45.033363	1429.290405
51.022469	61.854565
77.038368	926.805481
79.021095	42.318024
89.038254	261.009338
91.053879	3368.986084
92.061913	81.777992
97.065018	57.897579
105.033516	2168.628174
105.044319	130.164536
109.063934	122.019661
110.016563	43.389477
111.025124	255.427612
111.033028	71.787201
117.05764	74.369133
119.059998	141.187485
123.027992	85.174408
125.015182	5555.526855
125.031319	49.825432
125.041992	85.5942
125.748116	22.07202
127.011887	353.478638
127.03125	121.956604
133.028091	93.073982
138.03656	253.309479
138.994949	168.329636
148.051331	359.191864
152.026474	4165.740723
153.022964	46.391026
154.041946	339.102692
155.012314	55.705837
155.025772	14901.75
155.034927	106.464096
155.040894	144.914581
155.162537	21.384407
157.021896	1019.806458
183.020309	4613.431152
184.052597	7824.393066
184.069016	55.129108
184.177124	10.497533
185.017731	464.093079
185.104706	12.216164
185.616699	27.24119
186.899033	13.282773
198.053986	43.030384
212.047195	3012.138428
213.054947	66.701324
214.044815	428.916046
233.017899	26.929127
322.067383	65.425301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216109
PEPMASS=461.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB1 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(C#N)cc1)N1CCN(c2c(Cl)cc(C#N)cc2)C(c2ccc(Cl)cc2)C1
INCHI=InChI=1S/C26H22Cl2N4/c1-18(21-5-2-19(15-29)3-6-21)31-12-13-32(25-11-4-20(16-30)14-24(25)28)26(17-31)22-7-9-23(27)10-8-22/h2-11,14,18,26H,12-13,17H2,1H3
INCHIAUX=GTOMRUVXHAYDFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216109
SCANS=4626
77.03878	339.730072
91.054466	108.519775
102.031914	105.848717
103.053886	8340.597656
103.065994	11.0
104.049652	257.782806
116.060562	151.914627
117.069832	91.453857
118.065216	379.881348
125.015358	277.868164
127.052437	173.726608
130.065186	21912.865234
130.078217	127.487137
139.029709	1470.474731
143.061432	721.13623
144.079926	273.819519
145.087982	530.147217
149.014313	92.11174
151.032867	169.22348
154.041412	2414.714355
156.036957	497.906433
164.02211	95.993256
164.02713	232.305862
166.025497	47.457314
166.041855	7502.912109
167.052338	110.641396
168.039093	554.180298
178.030167	96.943817
179.037674	3115.075684
180.0578	529.254639
206.04718	101.510048
332.071838	557.670288
332.087067	55.947269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216110
PEPMASS=393.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4105-38-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)
INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216110
SCANS=4627
43.017994	169.875778
67.053513	124.689438
79.02137	148.354034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216112
PEPMASS=409.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racemic Tamsulosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(S(N)(=O)=O)c(OC)cc1
INCHI=InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)
INCHIAUX=DRHKJLXJIQTDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216112
SCANS=4629
23.006252	41.440651
42.03405	221.56163
44.049347	2552.727051
51.023075	126.923462
55.016651	271.203766
56.048969	204.949829
57.032913	52.095798
65.038673	513.02179
70.065331	1559.959839
70.07222	36.262825
72.081619	73.076042
77.038193	1080.084717
77.049599	63.724319
79.054451	636.085754
81.069901	94.415161
89.039124	98.324898
90.045799	472.517853
91.053848	4667.933594
91.062851	144.348633
92.049446	926.146362
92.062447	252.972931
93.033752	366.95752
95.048447	67.070854
103.054893	232.457275
104.049614	1520.003174
104.068237	65.301773
104.991005	25.606665
105.033562	1276.711548
105.041603	32.062252
105.05748	47.766331
105.069389	2115.763672
107.048546	712.402588
109.010605	97.94278
109.028809	305.495087
109.064255	117.934143
115.053825	2159.497559
115.06218	77.113655
116.025444	45.105377
116.048271	47.08057
116.067474	82.410416
116.908531	34.124477
117.057617	102.310074
117.069786	6922.994141
117.079208	80.031609
118.037788	42.331944
118.080933	85.911606
119.048279	794.849243
119.085602	886.977844
119.092712	40.192612
120.043877	7593.011719
120.056892	225.866577
121.06459	1877.629639
122.006485	89.810287
122.018631	76.507454
122.035927	241.775314
122.061806	160.270828
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131.049515	68.945045
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132.081696	173.978226
133.051071	97.829041
133.064667	4275.260254
133.073212	50.268337
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134.072083	836.34845
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136.051804	161.672302
136.075302	365.554321
137.060364	660.871094
140.017639	86.167015
141.036133	171.911697
144.08168	79.501625
145.076019	372.960175
145.08815	57.583984
147.069061	81.244598
147.080307	11468.707031
147.09581	47.429756
147.982819	41.072506
148.012177	76.91201
148.049698	49.728786
148.088516	32233.699219
148.103027	194.303711
148.11026	27.946981
148.280502	26.163286
151.02092	651.75824
153.000946	68.016693
153.092438	60.624424
160.076752	254.102402
160.114075	196.253906
161.09758	54.009151
162.067093	144.328003
162.087326	46.796375
163.074997	153.267731
164.108963	198.875183
168.011795	3512.846191
168.996017	69.452293
171.01178	156.782303
174.090469	88.042282
176.069611	27.392878
178.032486	79.634888
180.1026	91.045128
182.116119	232.078674
185.027115	790.667847
186.021317	237.022202
190.123138	484.590027
196.04335	85.108566
200.037781	20089.560547
200.053055	59.880577
200.428467	41.359943
201.070404	42.699924
202.034439	441.270905
206.116882	351.432739
208.134811	537.621216
210.060272	47.413189
211.042755	673.505249
228.069107	32489.917969
228.086655	257.328918
229.218063	42.402733
230.064529	525.170776
254.085175	144.945068
271.111053	5059.662109
271.129242	88.980011
271.136719	53.754795
272.118073	44.481705
392.1521	44.854218
409.179657	1143.384644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216113
PEPMASS=330.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meprotixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1C2(O)CCCN(C)C
INCHI=InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
INCHIAUX=LAYVFLWAVIGDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216113
SCANS=4630
42.033455	949.475647
44.049984	101.416718
58.064941	1398.114136
70.065018	2732.43457
72.081543	283.390839
77.038795	220.886932
84.080765	8170.270508
84.089233	105.054115
91.053879	224.816589
95.048141	189.437149
103.055588	167.074554
105.068413	153.195419
115.054176	275.529785
128.061111	162.458832
139.019394	253.900192
143.04953	94.291641
158.071899	104.883347
165.070816	588.582642
177.037521	90.116653
184.034637	1073.043823
197.041077	348.042114
202.077057	290.616974
208.089294	457.978943
209.039185	178.62056
219.080963	523.337341
221.042664	1288.162476
224.065811	287.996399
226.046021	235.457581
227.052841	7080.240723
228.495743	45.650032
234.056976	90.93325
234.104797	1816.477661
235.056686	1403.235107
236.064972	2132.935791
237.038284	611.562256
241.068588	1439.353882
251.056229	331.716156
252.059372	2001.666626
253.078705	58.966938
265.071198	115.391457
267.083435	9113.34082
267.100952	66.775108
269.077087	178.546005
312.141937	2505.597168
312.162872	74.991577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216114
PEPMASS=391.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flibanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
INCHIAUX=PPRRDFIXUUSXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216114
SCANS=4631
44.05014	68.101624
56.049152	407.558533
65.038719	87.376022
67.04364	122.763062
68.049698	37.732662
70.064919	365.067932
84.080574	2424.669922
84.086929	109.386215
91.052353	28.576252
92.049316	1366.474854
106.064888	118.885582
107.058884	83.850403
116.048767	67.843887
118.064842	750.783447
119.036583	38.734253
119.04155	46.046856
119.047173	91.172699
119.060074	29568.650391
119.068001	22.209032
119.073006	551.530396
119.209404	18.274687
119.37693	48.222359
119.583603	15.716066
120.221649	19.413258
120.360519	16.93881
131.072449	60.878811
133.04071	99.81147
133.076004	3683.458008
133.085831	12.149743
134.085266	13.922879
135.055557	180.771194
145.02739	89.553764
160.917343	37.951061
160.946594	14.314762
161.000992	12.409049
161.027985	55.187481
161.058929	164.75206
161.070984	41657.996094
161.079117	55.211021
161.084763	156.098007
161.099304	17.560835
161.440018	20.548845
161.626541	52.838848
161.838379	31.653362
162.085464	59.143169
162.237305	21.924963
162.304642	28.074087
162.480545	13.686268
163.052612	43.851582
168.060867	93.809677
172.036957	853.04425
188.068314	715.298828
190.097809	57.038757
194.076889	55.082016
200.068481	971.563538
204.105835	77.604393
204.113678	1049.862915
210.096771	283.528717
216.099594	59.747223
228.088043	433.026764
231.110031	253.328552
237.119385	183.671936
255.109283	128.763794
256.118378	47.022663
257.12616	1612.3927
371.148529	45.559319
371.161682	27.798822
371.169464	822.54126
390.159729	44.26416
391.17334	8684.741211
391.214844	16.081118
392.214325	68.876396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216116
PEPMASS=421.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143943-72-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c2-c3c(ccc(Cl)c3)CCn2c(=O)c(-c2ccccc2)c1)N1CCC(O)C1
INCHI=InChI=1S/C24H21ClN2O3/c25-17-7-6-16-8-11-27-22(19(16)12-17)21(23(29)26-10-9-18(28)14-26)13-20(24(27)30)15-4-2-1-3-5-15/h1-7,12-13,18,28H,8-11,14H2
INCHIAUX=ASOBQUGZPVVXJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216116
SCANS=4633
43.018024	60.936169
334.061249	541.773682
423.127594	96.742073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216117
PEPMASS=399.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216117
SCANS=4634
84.037666	176.40361
126.03273	49.466118
146.039841	1113.111938
153.044998	111.161469
173.052155	292.411713
174.036789	189.2258
182.051331	546.195557
201.043869	276.484985
221.064026	133.778641
223.069138	147.814331
274.078491	122.718727
275.060516	101.208351
275.085815	725.345093
276.06839	710.21167
302.069061	265.496948
303.080048	5021.959473
326.992554	152.931564
354.003143	578.303284
354.987396	36.060005
355.99939	141.148651
381.998932	14899.183594
383.068024	13.751453
383.996674	7671.699707
384.901245	22.832598
400.008667	2053.57666
402.005646	791.07251
709.244873	40.532177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216118
PEPMASS=421.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidazenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Br)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C18H12BrFN4O/c19-13-4-2-1-3-11(13)16-12-7-10(20)5-6-14(12)24-9-23-17(18(21)25)15(24)8-22-16/h1-7,9H,8H2,(H2,21,25)
INCHIAUX=OCJHYHKWUWSHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216118
SCANS=4635
32.597	11.0
43.401432	11.0
48.891563	11.0
61.009365	59.0
63.042847	11.0
71.255356	11.0
95.042412	11.0
135.218414	11.0
154.387192	11.0
171.45343	11.0
177.68692	11.0
177.837692	11.0
200.687531	11.0
209.358688	11.0
225.073441	61.0
229.720184	11.0
253.420975	11.0
267.338379	20.0
288.30896	11.0
295.111664	96.0
295.997284	11.0
299.781494	11.0
360.191437	11.0
363.151459	57.0
378.065979	11.0
390.876678	11.0
401.329285	11.0
421.190033	41.0
423.003479	107.0
423.229614	81.0
442.349243	20.0
483.954102	11.0
496.962585	11.0
501.369934	11.0
513.882324	11.0
515.564148	11.0
628.187073	11.0
661.93927	11.0
675.912842	20.0
715.428833	11.0
778.007507	11.0
811.729858	11.0
838.509583	11.0
879.289185	11.0
930.997437	11.0
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1024.67981	20.0
1080.317383	11.0
1146.959229	11.0
1187.633301	11.0
1222.681152	11.0
1254.875854	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216119
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bindarit [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216119
SCANS=4636
38.637875	25.929161
41.038876	18.504076
43.018467	62.047443
65.037987	1001.472168
65.043571	35.195168
77.558311	14.047332
82.075706	52.445675
90.996185	18.997374
91.007591	25.232052
91.012321	24.211288
91.030212	31.709532
91.043533	80.154572
91.053871	44936.003906
91.066071	480.885681
91.297455	23.612122
91.331062	89.461311
91.337067	67.721909
91.477715	11.500113
91.511177	15.208907
91.595634	20.332203
91.612732	14.546291
91.658539	21.090017
91.709526	19.778212
91.780457	22.463942
91.799965	11.565241
91.809258	15.088629
92.048218	30.478062
92.096962	20.190283
92.423103	23.040857
93.118835	14.051775
95.085289	11.524034
109.063164	19.012733
123.081322	11.848971
178.075089	31.348906
204.082397	61.740154
221.107574	3491.176514
221.119507	33.188786
222.115555	23.100475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216120
PEPMASS=347.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bindarit [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O
INCHI=InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
INCHIAUX=MTHORRSSURHQPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216120
SCANS=4637
65.037491	136.460953
67.053635	49.373657
91.053802	6273.03125
91.062172	283.312866
99.042816	58.817764
221.108398	1365.411987
261.101959	95.328728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216121
PEPMASS=402.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emapunil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
INCHI=InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
INCHIAUX=NBMBIEOUVBHEBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216121
SCANS=4638
42.033867	145.379456
43.018402	73.132553
44.012577	90.477524
56.05003	75.923157
58.064865	3391.39624
62.563816	15.597692
65.03849	707.294556
65.627762	10.854167
77.038521	543.524475
79.053474	166.971985
81.045097	161.969696
82.064713	123.514366
91.053894	40949.5
91.065262	296.91571
91.249809	32.180996
91.331062	64.878799
91.337067	35.280777
91.529793	23.970779
91.545471	12.717181
91.605949	16.710413
91.832146	25.612774
91.951752	15.525446
92.047035	26.691103
92.07605	23.628366
92.11496	16.264925
97.039787	34.373413
100.074432	37.858833
103.053818	427.86377
104.049034	220.786285
105.068985	294.704865
107.048553	428.907501
107.086624	72.378609
109.026871	257.365845
116.050095	43.254276
117.051903	65.815178
119.048622	60.51783
120.043236	101.282059
121.100853	35.341713
130.065216	85.3993
131.048645	37.911655
134.095871	437.905151
136.04895	430.081329
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148.075546	35.34243
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200.079071	56.990898
200.098343	30.47357
211.097656	436.598267
212.070145	100.545647
218.591751	29.259356
227.008377	23.501642
227.080734	54.36763
227.092636	13406.461914
227.108063	171.793564
227.124649	100.772049
227.917862	16.045475
228.058685	15.045426
239.091782	830.292603
240.088882	79.305992
241.112015	86.980316
267.086853	1387.457886
267.106659	36.607056
310.130066	69.612801
317.142303	139.797394
329.139618	363.603638
374.158051	42.069069
401.886383	18.959551
402.152344	38.490784
402.1922	25593.994141
402.216705	113.848824
403.090057	17.947029
403.251709	53.653088
403.549255	13.929094
404.244293	28.904203
405.335144	10.279488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216122
PEPMASS=392.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216122
SCANS=4639
187.078903	100.54567
198.0737	106.22094
200.086578	1479.820557
202.100815	307.196014
246.094101	400.084351
274.123627	3107.718262
296.104248	592.091309
333.130585	99.285881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216123
PEPMASS=370.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216123
SCANS=4640
43.017994	137.875946
53.038208	69.17849
69.034393	89.714508
82.06559	74.270042
95.086166	64.971474
133.045929	90.370293
135.047455	330.545837
148.055267	99.019066
153.069977	220.352875
162.071457	191.294785
172.057022	124.75528
180.079514	141.996521
185.062973	1704.640137
188.085526	69.355164
198.069809	527.497498
200.087097	10520.072266
200.102402	215.309174
200.124039	23.087301
201.112686	25.323715
201.195145	12.513637
202.111801	65.837845
203.107895	138.199783
218.097214	329.20575
228.084	79.686913
228.115082	79.308327
246.092667	2568.581299
274.123535	7163.591309
296.075531	4374.429199
296.089661	161.61348
297.088776	40.620731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216124
PEPMASS=343.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-0777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1
INCHI=InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3
INCHIAUX=YXEQXPNSBUIRDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216124
SCANS=4641
34.245781	11.0
81.074059	119.0
107.04689	79.0
130.074173	11.0
160.086487	43.0
164.40358	11.0
165.452438	11.0
169.313126	11.0
175.183487	11.0
343.238403	35.0
343.251587	213.0
473.999756	11.0
558.058655	11.0
628.824951	11.0
635.759949	11.0
688.531433	11.0
754.772339	11.0
853.897278	11.0
917.208679	11.0
1020.220154	11.0
1081.866577	11.0
1228.113281	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216125
PEPMASS=417.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1178000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)C(Cc2ccccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C25H20O6/c1-29-19-10-7-17(8-11-19)24(26)20(13-16-5-3-2-4-6-16)23(25(27)28)18-9-12-21-22(14-18)31-15-30-21/h2-12,14H,13,15H2,1H3,(H,27,28)
INCHIAUX=VJWJTNIBNOJJIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216125
SCANS=4642
36.951633	103.0
43.018402	93.0
51.022854	145.0
63.022896	73.0
65.037453	113.0
76.884247	79.0
77.038551	3899.675049
78.626472	31.0
79.016907	81.0
79.054756	687.0
79.406906	98.0
90.996651	38.0
91.054138	1130.0
92.024284	562.0
94.040619	185.0
100.027298	87.0
101.0383	78.0
105.033661	259.0
105.044594	148.0
107.048904	2119.0
107.847878	47.0
108.288712	62.0
109.064796	87.0
115.05632	82.0
121.026543	184.0
125.05629	339.0
125.071854	23.0
129.03299	198.0
131.063034	94.0
132.052032	100.0
134.877106	43.0
135.028534	37.0
135.043625	32141.0
135.056244	850.0
135.068695	17.0
135.138062	13.0
135.147186	24.0
135.231186	32.0
135.67421	79.0
135.711975	20.0
135.744904	29.0
135.818115	12.0
135.862045	15.0
135.889511	47.0
136.079987	25.0
136.217422	58.0
136.345779	44.0
136.780762	22.0
137.785522	25.0
137.8685	13.0
144.053406	38.0
149.02272	911.639954
153.06691	91.0
157.029083	712.989868
167.084747	113.0
173.026154	55.0
177.069839	102.0
178.078629	39.0
179.086075	85.0
180.060547	46.0
180.087936	104.0
189.068817	190.0
193.062973	12.0
197.094864	56.0
198.101608	80.0
201.016953	397.0
203.031677	179.0
205.06337	320.0
207.075119	251.0
219.07019	47.0
223.075073	98.0
231.029037	430.490936
233.06163	212.0
235.883545	26.0
239.066238	69.0
241.078751	54.0
249.084244	73.0
249.091675	159.0
251.070114	204.0
254.106506	89.0
263.067993	344.0
265.102386	152.0
281.077179	121.0
282.099762	48.0
283.071381	78.0
284.449768	31.0
285.133606	77.0
291.057343	128.060379
291.065216	200.939621
293.078125	90.0
297.130585	69.0
300.077972	92.0
308.068542	144.0
308.0737	81.0
309.12619	84.0
310.096191	93.0
311.103729	85.0
313.122711	179.0
323.10434	72.0
325.117554	162.0
337.077179	106.0
337.120453	102.0
340.111725	93.0
353.10556	98.0
353.118134	293.0
370.116302	107.0
371.123169	68.0
381.113739	111.0
399.123901	284.0
399.748199	21.0
417.266754	86.0
419.274353	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216126
PEPMASS=365.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oestrone deriv. 5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3c4c(cc(OP(C)(O)=S)cc4)CCC3C1CCC2=O
INCHI=InChI=1S/C19H25O3PS/c1-19-10-9-15-14-6-4-13(22-23(2,21)24)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H,21,24)
INCHIAUX=OPFKWSWJXPDBJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216126
SCANS=4643
30.734118	11.0
48.34837	11.0
67.648315	11.0
97.065018	112.0
105.623283	11.0
123.077965	193.0
167.107071	145.0
178.097488	90.0
220.073242	11.0
241.278748	11.0
302.201141	11.0
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306.214264	90.0
340.346375	11.0
364.20575	102.0
365.135498	69.0
594.368042	11.0
791.894897	11.0
873.783569	11.0
1022.468811	11.0
1074.893311	11.0
1104.006836	11.0
1121.442871	11.0
1158.370605	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216127
PEPMASS=269.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Razoxane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
INCHI=InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)
INCHIAUX=BMKDZUISNHGIBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216127
SCANS=4644
41.039551	163.236923
42.034107	379.326965
58.031593	57.723713
58.064671	179.966858
70.065437	2324.197998
99.090179	208.058868
127.086617	293.021423
155.082031	536.423279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216128
PEPMASS=360.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O
INCHI=InChI=1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19)
INCHIAUX=IFBKFXWWJPFRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216128
SCANS=4645
55.018379	109.033539
55.056206	110.624947
58.066547	78.222313
67.053963	87.431396
68.013489	208.906097
68.049034	105.216141
69.069412	196.76236
72.042809	90.71534
83.086235	80.584816
84.043724	581.610779
85.028191	47.366302
90.054924	293.366333
96.043282	194.493439
102.055077	339.550781
108.080177	163.07399
110.096176	247.688858
114.055077	792.036743
128.106934	172.633881
138.053162	79.921967
153.101944	227.15184
155.080978	178.757324
156.067017	265.462097
173.0923	275.424957
174.075531	427.044159
191.102661	191.045715
229.164261	208.125488
325.186951	370.921722
360.224579	410.912079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216129
PEPMASS=282.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OFORNINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Nc1ccncc1)N1CCCCC1
INCHI=InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)
INCHIAUX=YMODINPJYNHPTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216129
SCANS=4646
52.030773	267.260376
66.012817	73.152542
66.032906	169.78511
77.038353	1917.388428
78.033638	754.706665
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86.097298	581.957153
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116.049255	1105.400513
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120.043213	284.726929
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128.049393	1122.783081
128.061768	77.893669
140.049927	1061.442627
142.064835	6005.841309
142.074905	56.425125
144.043457	569.731934
145.047592	128.88176
152.048981	236.238129
155.060562	134.500168
162.053726	146.20076
167.05986	661.943848
168.068298	6629.767578
168.078613	132.641769
169.07605	15278.0
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169.098846	106.66423
170.060562	1047.482056
179.06134	214.116974
195.05455	269.847565
196.06279	1684.804321
197.071045	115626.875
197.088516	2409.001465
197.180328	31.623219
197.447281	10.067273
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197.695831	22.826042
198.051941	81.895676
198.324509	27.049831
198.462204	33.48819
198.49736	30.957861
198.608261	29.734753
198.941727	35.843719
199.562729	105.263031
282.160553	908.851318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216130
PEPMASS=349.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROXATIDINE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216130
SCANS=4647
39.02319	46.529381
41.039104	224.379837
43.018124	895.242859
43.041759	87.814651
51.025753	58.512657
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116.023598	11.577074
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116.083008	169.358276
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119.048439	40.600533
119.08551	3607.216309
119.092987	17.416956
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136.07576	208.418716
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149.061493	79.261383
158.081207	3094.108398
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176.10907	110.270638
177.108276	77.350143
192.139847	856.404602
204.099716	72.005325
222.112457	14340.071289
222.143188	25.853104
259.179504	137.817108
264.122955	221.641373
307.20697	135.504257
349.21286	8864.883789
349.227417	76.213753
350.144409	13.945872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216131
PEPMASS=288.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plasmocid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1c2ncccc2cc(OC)c1
INCHI=InChI=1S/C17H25N3O/c1-4-20(5-2)11-7-10-18-16-13-15(21-3)12-14-8-6-9-19-17(14)16/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3
INCHIAUX=WIPRQKODGRKUEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216131
SCANS=4648
58.055099	44.0
58.061081	11.0
58.065041	1026.0
66.984535	75.0
72.079948	257.0
77.343269	101.0
86.039162	118.0
86.096367	8220.0
86.110565	78.0
86.861313	14.0
87.094208	128.0
89.792778	42.0
101.037872	113.0
101.143677	11.0
112.133087	201.0
114.127357	2030.793823
114.136047	83.0
115.249535	64.0
117.053917	115.0
123.116859	110.0
143.062637	118.0
143.709595	11.0
144.067261	1512.0
145.051376	77.0
147.097656	37.0
172.061935	466.646057
172.066727	193.516449
172.073151	162.837494
174.078003	1408.0
174.530106	21.0
175.074158	102.0
183.089844	123.0
185.069443	94.0
187.086655	5014.712891
187.10051	131.0
211.063293	157.0
215.117844	1580.457031
216.070892	39.0
216.113388	129.458664
232.246384	42.0
321.165863	58.0
1134.292236	11.0
1147.490967	11.0
1200.592285	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216132
PEPMASS=364.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
INCHI=InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
INCHIAUX=MXFWWQICDIZSOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216132
SCANS=4649
39.023773	223.305969
41.038681	411.152649
44.050606	188.874619
51.02224	100.53183
55.054268	3658.688721
56.04969	3761.245605
57.069782	4077.662354
57.079636	66.540955
58.065159	203.540482
65.038589	247.660904
67.052948	65.776039
70.028358	146.051193
74.060303	3419.87793
77.038742	1187.474976
79.056198	123.326355
80.049484	616.931152
82.02829	50.278946
82.06517	134.961731
83.085457	5505.109375
83.908813	22.190731
91.053421	132.743576
92.049713	1480.236816
93.032784	121.507622
93.070053	198.524033
93.9851	50.692116
94.06488	8446.146484
95.049225	196.387039
98.096329	552.968872
100.112274	9873.364258
100.122787	69.633064
103.054253	1434.717163
105.034782	138.243225
105.044884	96.102478
106.065132	317.041931
108.044456	5055.40918
108.080788	160.975372
109.060066	78.511894
110.059586	1730.640869
118.064812	1087.254272
119.046135	86.069099
120.044373	429.555054
120.081261	3843.115967
122.059891	3366.546875
128.048889	449.780182
128.054855	122.340118
130.064758	408.307831
131.048737	563.559998
133.052887	355.469818
134.059921	732.800842
136.060425	209.281433
136.075668	2271.234863
146.059937	1611.369629
147.059738	60.771511
148.039383	370.925415
148.046799	90.026482
148.075821	3501.290283
150.094971	61.403
153.066574	286.404327
153.072708	103.883224
162.055084	228.380554
165.06543	244.897324
165.101715	152.172226
166.086349	138.6689
174.054565	2011.09082
174.060852	68.842911
175.054459	83.559143
179.08223	2369.314209
181.099197	106.281685
183.112701	384.375519
191.081421	4085.26001
208.105774	71.807808
209.091858	7140.202637
226.118988	6573.597168
226.131058	39.295349
235.143585	635.368286
261.159698	2117.717529
265.156311	54.05706
273.159973	410.136414
290.187073	28.618059
291.170837	387.697723
308.197479	7482.685547
309.212311	64.076279
364.260956	280.108551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216133
PEPMASS=403.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216133
SCANS=4650
54.033684	558.53894
73.010567	59.056427
74.00515	336.952362
78.033478	89.421776
86.005722	169.372543
100.021385	286.434692
127.032875	389.173798
128.040466	936.591492
141.069687	635.60022
141.078873	91.063454
143.028748	155.873215
153.057251	64.396545
167.072495	4149.832031
167.086365	109.699646
168.066772	30.184755
168.080353	6942.21582
190.992828	131.786728
190.999268	88.960411
196.035233	13.052546
196.066849	168.183731
196.075592	54863.796875
196.09169	386.176331
196.478836	28.364981
196.487656	27.517403
197.178436	24.239359
197.293198	24.549471
197.426514	12.880432
197.796478	21.735373
201.574814	13.419202
208.020828	1060.187378
209.069824	23.611971
281.074615	60.701916
294.107483	131.577972
322.102539	93.138191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216134
PEPMASS=551.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=334998-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1
INCHI=InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3
INCHIAUX=WPHXYKUPFJRJDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216134
SCANS=4651
51.022182	115.550468
77.03952	251.802811
79.054047	346.595581
87.090919	495.419495
95.050674	94.846878
105.034294	95.885201
113.069443	205.548645
121.064728	1631.618774
135.043915	35753.351562
135.055084	249.555984
135.380157	16.136044
136.065643	72.680962
202.085587	2422.443604
203.119629	278.912231
205.13266	207.13208
214.090775	150.982254
236.164413	1838.690796
300.176636	152.098923
301.192017	119.265305
303.207367	275.449615
304.050201	27.706627
304.053467	28.343401
306.050293	151.543777
306.068207	460.630798
308.065948	212.800751
415.270233	198.006653
453.250031	203.718063
551.322876	1803.082031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216135
PEPMASS=315.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216135
SCANS=4652
42.034252	396.213898
43.017677	78.756889
51.022602	150.221481
68.036331	213.814529
69.044868	39855.554688
69.054764	373.469208
69.284294	41.304653
69.289528	28.028824
69.470665	38.170341
69.521835	12.936388
69.955254	14.938402
70.042839	292.357361
75.023842	47.113163
77.038322	3313.005615
77.048622	43.925243
81.045357	196.809525
95.029099	1733.365356
95.038956	43.59967
95.049515	159.189896
95.060349	1025.977051
96.467484	15.864364
97.045258	387.592621
102.046921	236.559219
103.054276	24023.185547
103.065819	201.84697
103.592346	30.404734
103.682968	13.240367
103.886177	47.581757
105.045166	116.181229
105.069122	98.842247
109.044769	578.483398
113.040337	280.83194
121.043808	237.686386
123.023933	4599.883789
123.035652	900.020264
123.0606	24700.878906
123.073647	144.17865
123.643105	16.743166
124.002449	39.802307
124.208405	10.300052
124.305679	34.580242
133.04393	235.976242
151.055328	7532.239746
151.065063	53.620312
151.073257	14.220939
196.069458	53.358097
214.059158	92.343765
247.089111	23.110605
315.132019	130.2388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216136
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amineptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
INCHIAUX=ONNOFKFOZAJDHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216136
SCANS=4653
65.039078	330.327545
91.05426	10292.725586
91.063011	38.43367
115.044823	130.711319
115.054123	34346.226562
115.065407	288.716461
116.497208	14.980645
128.061661	1198.693359
141.068253	253.557114
142.074356	42.963654
152.061554	425.815308
165.070068	2036.588013
177.070389	403.006317
178.077255	13398.394531
191.084869	804.532166
193.078018	17.741634
193.085709	113.594803
193.100815	57523.359375
193.117493	345.865204
193.504135	33.378136
193.829697	11.474165
193.989426	23.083929
194.045242	15.458008
194.059433	16.485615
194.188248	37.161205
194.732285	16.385836
194.81813	16.340313
194.82486	17.128157
196.650482	13.186458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216137
PEPMASS=289.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C20H20N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-12,14-15,20H,13,16H2,(H,21,22)
INCHIAUX=KMZHYAUKFHLFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216137
SCANS=4654
41.026711	149.103592
44.049885	170.186096
65.038147	234.768677
67.041855	8837.477539
67.049805	63.153084
68.037224	85.782768
68.050224	55.610409
68.057335	51.746635
78.034134	486.891388
79.041595	2813.53833
79.051384	56.521671
80.049644	210.468109
91.054504	4184.541016
93.044128	414.952881
94.0439	27.762522
94.052574	34168.539062
94.06424	372.190216
95.048866	200.055878
95.056274	213.847488
95.065987	131.485184
95.073479	32.134979
95.694901	25.081329
106.066093	115.459007
107.060425	576.385132
108.071777	67.170357
115.054916	1070.666016
117.069977	1070.222778
121.075958	17407.060547
121.08799	54.264141
121.883514	21.350216
122.071655	61.866306
122.091789	217.648544
152.062698	1192.280518
165.069534	1008.742676
165.081161	41.839878
166.079132	98.409706
167.085541	1764.980713
167.1073	46.392635
195.1147	10.901505
289.169556	22611.054688
289.190674	111.944138
290.192383	52.816448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216138
PEPMASS=419.924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Broxaldine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1
INCHI=InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3
INCHIAUX=IJTPLVAAROHGGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216138
SCANS=4655
51.023083	1581.672607
77.038391	126566.789062
77.049324	3130.376221
77.121071	66.898964
77.454948	13.490246
77.717796	11.174512
78.518883	24.603901
78.677376	29.69805
95.049599	4470.42334
103.805374	11.825488
105.021568	244.442001
105.033997	397932.09375
105.045753	25706.400391
105.258202	69.415604
105.454849	23.261768
105.544548	58.778416
105.918388	13.650975
105.995087	109.79792
419.918396	80.966705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216139
PEPMASS=380.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCT245737 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cnc(Nc2ncc(C(F)(F)F)c(NCC3CNCCO3)c2)cn1
INCHI=InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)
INCHIAUX=YBYYWUUUGCNAHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216139
SCANS=4656
41.026348	252.471893
41.038212	172.11441
43.054592	141.425095
44.049366	310.983459
45.033318	159.818863
54.033703	198.055939
55.054123	41.92123
56.049522	9084.30957
56.054535	174.218414
56.108772	20.361843
58.02993	101.414215
58.065052	460.618805
58.072132	49.365131
68.049126	364.431122
70.065392	1734.807861
72.08123	366.219757
74.059921	1290.657227
76.05645	118.504913
77.01226	151.0625
86.060059	3813.944824
86.069221	123.888344
88.075241	309.58667
94.040123	357.301636
98.040367	78.621773
98.060371	502.01886
100.075478	453.190247
104.024384	631.90741
104.051079	424.049164
110.039566	92.90905
117.045822	168.129486
122.035805	220.550217
129.04422	105.840294
131.03537	179.609253
131.040924	47.307678
131.059769	130.571304
145.053268	61.935787
146.019577	72.542679
156.054947	340.838837
157.038696	103.540184
159.054184	152.870361
173.032135	49.435753
181.050232	415.717773
183.061462	62.769253
199.045532	123.728989
199.070221	69.789246
200.082397	143.230911
201.0569	479.407318
211.062744	58.073982
219.04538	37.608482
226.04924	65.368958
235.070007	117.199074
249.089691	341.738495
251.067902	927.422546
251.103821	346.902588
255.078445	9973.525391
261.068115	119.232445
263.087738	64.820747
263.09671	167.220444
263.105652	529.195557
265.084534	378.286499
266.064423	378.229858
267.079559	505.218781
267.087585	41.770405
273.064667	88.336784
273.071533	467.744965
275.062195	38.499847
275.084961	4296.881348
275.103882	56.187595
277.071564	55.322502
277.082886	853.170532
277.106506	103.901672
278.093018	80.244186
279.096954	393.932159
281.074402	288.954803
291.102203	261.997589
293.078491	386.920044
293.113617	174.258911
299.085419	191.354599
303.116241	426.224304
307.093109	146.911331
319.092896	171.245499
320.114624	94.198929
320.125458	8229.96875
340.132172	2027.166138
360.137543	1326.183228
380.145691	846.299438
380.16983	44.810562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216140
PEPMASS=443.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Debio 0932 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2
INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216140
SCANS=4657
41.038269	154.534958
43.053925	256.59079
44.049847	1500.832275
71.085762	747.051941
71.096756	78.123741
92.048103	109.828346
107.073219	326.365326
114.12751	2625.48877
114.152672	10.546906
135.069504	168.095825
149.047211	169.620728
152.069611	109.688629
164.07048	6275.912109
165.078094	22809.390625
165.090424	255.089615
165.746155	12.359281
165.782944	10.546906
167.124359	12.906187
181.018005	142.261444
285.046295	122.425179
300.090668	202.201584
330.10199	11315.237305
443.223389	3053.60083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216141
PEPMASS=464.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216141
SCANS=4658
84.04406	96.362061
91.054031	120.808655
93.067299	40.468571
97.010483	63.882812
99.024666	74.817047
105.069511	275.627441
111.026367	1133.800293
123.054977	47.300476
125.041992	433.740234
127.060669	44.285282
135.053848	99.792076
139.06102	769.912048
151.019821	66.886314
151.059204	182.279266
160.051575	59.280727
163.060822	644.642029
165.074402	242.387314
176.066269	67.831207
177.077042	3605.365723
178.070328	117.519279
179.093201	57.540173
191.09288	226.42569
201.078995	40.647633
229.106781	91.499847
255.125717	294.041138
273.119843	47.951534
289.112122	4700.750488
289.28006	18.427582
290.1073	178.846069
317.106964	6012.526367
335.116699	723.081299
337.114685	123.463654
418.156036	164.74556
446.146118	110.139236
464.158936	276.891541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216142
PEPMASS=369.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carmoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1
INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)
INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216142
SCANS=4659
41.038891	270.05484
55.017456	136.756165
65.039391	150.357864
77.038536	1385.643433
78.046356	465.34317
91.054192	12038.554688
91.061119	82.609871
91.070374	103.273994
91.703873	43.035755
93.069801	2134.792725
93.078255	78.01387
94.041504	580.505005
103.053909	103.717537
104.063446	112.24894
105.044876	150.677689
105.06942	116.146538
106.042435	92.282753
107.044853	77.62429
107.048744	221.722641
108.056992	1026.598022
109.065041	2522.597656
115.055283	552.38739
117.07	486.233185
119.050377	272.450897
119.059189	240.951736
120.064209	53.289272
121.005035	90.418785
121.011559	51.772991
121.040611	76.855064
121.055252	104.726677
121.06472	83675.1875
121.077858	776.780212
121.38372	62.03521
121.520432	26.974134
121.781189	14.808225
121.788284	38.162495
121.844376	24.039217
122.056114	54.784317
122.075272	124.456497
122.243584	14.808225
122.319183	43.413231
122.329773	15.372316
122.397255	22.527439
122.665634	13.103262
130.065918	138.466431
133.064957	136.973038
134.073013	1242.787964
143.049606	70.349373
147.080566	175.675018
149.085373	84.194923
149.096329	27808.03125
149.109467	216.094574
149.811966	13.869169
149.819855	16.390327
149.939072	36.824551
149.998779	19.405031
151.275085	26.387474
158.059647	282.00946
160.039673	182.603973
161.048615	114.546959
162.053619	249.189392
164.106689	235.191757
168.047821	133.902344
175.063171	56.837437
176.070038	196.020416
177.073456	111.260933
186.05722	96.972755
188.071304	779.020752
203.081345	1448.383179
211.062744	27.801966
351.169861	349.331482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216143
PEPMASS=391.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carmoterol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1
INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)
INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216143
SCANS=4660
25.37248	11.0
33.823612	11.0
44.094444	11.0
140.996231	103.0
149.252258	11.0
169.587936	11.0
235.12027	76.0
385.85733	11.0
443.017548	11.0
468.157623	11.0
631.702759	11.0
825.612976	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216144
PEPMASS=475.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR 200765A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216144
SCANS=4661
186.111252	177.592606
475.174255	4170.47998
477.316132	21.433174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216145
PEPMASS=453.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR 200765A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216145
SCANS=4662
30.896473	23.856455
35.999928	97.396706
39.023788	184.380783
41.038979	977.491577
41.0448	61.209625
42.034054	733.633911
43.017792	67.508858
43.054653	906.10144
44.013317	56.094746
44.049843	96.342621
45.033878	476.327209
53.038143	127.93943
55.05439	704.904358
55.062916	43.943752
56.049057	89.873459
58.064991	308.981537
69.033531	10569.654297
69.04171	129.848389
69.072701	62.890411
69.798332	32.303623
70.028786	17919.955078
70.037354	253.666489
70.041985	28.39011
70.065331	465.172394
70.069328	64.886688
70.424339	22.371769
71.048996	2426.244873
71.336685	21.143177
72.045647	104.224266
73.064758	3596.493408
73.070282	57.696564
73.074997	35.268898
81.034378	236.936584
83.048508	104.7556
86.059868	3664.173096
88.075638	3905.611084
88.083603	110.718842
92.048531	37.419056
99.044052	3337.618408
99.052475	69.393463
100.075493	2839.240723
100.084724	40.418804
105.043976	73.409485
112.075699	127.972275
113.081436	56.085365
114.054855	18672.236328
114.090881	121.015945
115.050896	82.277061
116.070419	379.655029
119.060318	516.371826
125.085693	38.31604
128.10704	360.420898
129.078568	43.870323
140.106171	417.47226
156.102356	1686.771118
158.116455	337.684387
168.099686	129.410126
185.755936	41.425549
185.895218	31.647585
185.977737	19.581049
185.988831	13.766861
186.007629	40.283211
186.022064	20.750029
186.045029	33.218212
186.064346	100.54705
186.074326	27.72402
186.086304	53.334988
186.1026	133.736084
186.111954	136922.75
186.128876	2738.729736
186.146912	13.47466
186.225876	33.147144
186.507294	199.078262
186.51622	283.919495
186.674286	36.492466
186.764511	16.736647
186.789291	15.664823
186.877151	24.191988
186.988922	41.342655
186.999313	43.100384
187.039169	23.807741
187.08551	44.592049
187.195053	10.988698
187.203018	20.25827
187.212921	35.941227
187.263626	24.118143
187.279373	28.559855
187.311661	25.818552
187.321854	28.525904
187.328537	34.568657
187.451508	13.659271
187.470306	36.32206
187.494247	17.460546
187.530426	16.616957
187.575821	15.784974
187.753113	11.102039
187.771439	26.216669
187.823944	11.754334
188.268906	19.319571
188.27652	24.573263
188.412109	27.272081
188.500717	20.46596
240.095581	66.169121
252.093933	128.587082
268.087463	2398.357178
269.088623	152.478378
309.113586	51.960342
337.146027	1068.188232
337.15976	116.379196
366.122314	198.25766
366.129883	70.598175
367.124969	14.891177
367.134552	68.201073
453.192596	1863.595581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216147
PEPMASS=384.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216147
SCANS=4664
42.034275	82.257385
44.980122	55.163925
65.038635	229.827194
66.046906	65.709602
67.041832	113.273491
69.033485	150.683578
78.033089	386.949005
79.055634	54.708691
82.066917	165.775925
92.049675	1361.655762
92.054848	26.378181
93.057388	1974.002563
94.029533	212.575562
95.037369	114.306908
96.045425	159.316605
106.065224	1217.523315
106.073418	79.93718
107.072708	6376.741211
107.08168	62.513367
108.044693	562.974915
110.005768	312.305908
110.060013	2408.624268
120.044197	110.583237
121.052544	292.782928
122.059746	1737.481567
123.904716	21.496231
124.040466	62.065041
124.075813	555.190979
125.046944	147.710022
135.055435	111.036407
136.039169	6018.679688
136.057007	23.198248
137.061401	46.484146
137.981537	38.286739
138.054962	51364.863281
138.067947	307.072693
138.792435	17.192322
138.973083	23.572784
138.982651	39.16378
139.001389	38.776947
139.008545	1025.086792
139.050766	64.044296
139.248306	27.762503
139.57402	16.77487
139.950546	21.717003
139.990189	32.865543
140.149429	17.450956
140.611877	18.546722
141.002823	29.1924
152.070587	3172.391602
153.070786	123.831123
153.739655	25.08383
154.031174	71.169533
154.049881	390.676819
156.010376	334.997192
165.011688	201.83316
167.003571	803.098328
168.063965	314.162567
170.080704	250.125809
171.08429	45.193756
172.042938	81.421799
182.026031	469.80368
185.011353	115.544121
185.05191	485.068024
200.037445	7810.391113
200.055527	27.886684
201.03331	82.623184
202.033279	175.089005
215.007904	74.391434
318.070923	50.188702
366.072388	66.610306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216148
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216148
SCANS=4665
46.882149	11.0
53.038223	11.0
65.057594	11.0
77.521553	11.0
187.685303	11.0
194.292145	11.0
206.329849	20.0
234.540222	11.0
296.11438	101.0
310.124756	91.0
321.227783	11.0
390.170013	68.0
403.179291	64.0
404.183868	149.0
422.202179	168.0
591.071716	11.0
916.623901	11.0
983.437988	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216149
PEPMASS=410.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216149
SCANS=4666
44.97929	68.582291
55.01841	212.148087
71.990189	1220.108032
77.037224	30.144094
89.006561	87.118553
91.054092	48.049782
99.002312	27.140785
103.054329	304.515137
103.060127	84.410805
104.049568	110.447212
108.057213	68.027069
109.064583	75.38707
116.048447	126.841591
117.057594	398.380127
121.009796	139.373535
130.053894	32.736431
130.065125	11795.216797
130.071609	10.736496
130.077957	236.16864
131.061508	59.402657
131.09024	114.863602
134.057892	39.317196
135.025314	159.904083
148.019272	224.395721
149.034378	74.982536
156.067429	180.067947
157.075638	665.026672
159.091125	228.642731
159.109177	18.197124
162.037338	663.963867
162.052307	48.733589
162.090164	39.668858
174.024979	333.993378
176.069153	74.53154
188.039566	27.415842
189.048096	11433.095703
189.074844	78.648201
189.895096	27.497673
190.322113	34.802517
191.04509	155.089142
204.098068	39.810501
204.106018	58.081135
207.058762	14437.15918
207.075012	14.48605
207.08049	13.30582
208.049347	36.475807
209.049698	19.313581
209.069366	48.030788
217.077774	84.177597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216150
PEPMASS=432.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216150
SCANS=4667
212.035919	57.008541
226.085968	73.048637
228.03212	191.201736
229.040039	804.229309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216152
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216152
SCANS=4669
55.017666	133.181793
55.020878	45.952686
55.029198	1421.80188
56.049789	107.370026
58.028744	327.836487
58.037445	85.822861
112.050392	8098.625488
112.05954	20.914753
113.077156	10.372317
142.01123	193.6362
150.015793	146.54776
160.017609	14.531249
191.998505	42.150265
260.035034	55.259846
260.042267	72.722679
267.015106	30.870144
295.010406	27.008446
315.014221	3456.369873
315.054352	28.178972
317.005676	23.51115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216153
PEPMASS=448.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216153
SCANS=4670
21.361473	11.0
245.971558	11.0
1256.630981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216154
PEPMASS=410.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3
INCHIAUX=QDGIAPPCJRFVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216154
SCANS=4671
42.034275	154.396957
43.042225	57.121273
44.049694	1229.242188
56.049503	364.345337
57.057312	1055.910156
57.06617	64.43145
59.072639	340.40979
70.065331	1701.700073
84.080933	1320.924072
98.096481	32856.507812
98.103249	242.463852
98.108421	197.657074
98.38279	23.073153
98.537628	12.638508
98.693039	18.266489
99.222687	10.930843
100.077148	56.434914
114.092628	487.91684
116.10569	245.99913
144.102234	237.321243
172.097839	490.149963
172.110077	73.802727
282.088623	109.768959
283.093994	115.497841
283.100311	84.461929
410.092285	1382.64856
411.0849	81.234482
412.09137	441.942902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216156
PEPMASS=303.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gemcabene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O
INCHI=InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
INCHIAUX=SDMBRCRVFFHJKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216156
SCANS=4673
34.596161	107.0
37.973675	139.0
42.043442	57.0
43.018528	81.0
43.054592	99.0
46.784336	79.0
55.054329	2446.583984
56.695335	11.0
57.069912	299.0
59.042942	145.0
59.048977	574.0
63.957623	11.0
67.055252	123.0
69.070145	865.0
71.048492	64.0
72.299698	26.0
73.064255	131.0
78.821297	11.0
83.086563	210.0
95.085915	195.0
97.100792	2306.0
97.118797	122.0
101.059975	182.0
102.373108	20.0
109.100357	81.0
125.097473	113.0
143.108871	681.918945
211.206512	106.0
430.284027	11.0
464.819702	11.0
468.511108	11.0
546.315125	11.0
620.322571	11.0
829.751892	11.0
934.129272	11.0
1214.213867	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216157
PEPMASS=588.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216157
SCANS=4674
113.034996	127.394829
123.041573	138.813385
157.025116	673.059814
258.109497	612.802795
286.103149	132.471436
292.095703	73.209137
337.157501	40.968132
488.218323	252.540344
489.2117	52.719498
588.257507	95.95163
588.274597	392.593475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216158
PEPMASS=566.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216158
SCANS=4675
55.05442	442.49292
55.065777	86.188667
59.048676	97.416565
63.02338	90.482857
65.039261	362.250122
67.053963	43.105534
77.038963	94.786247
79.055298	245.460281
83.049385	660.042908
84.0811	984.782715
85.084465	189.243561
90.904068	54.430351
90.944527	86.854607
90.94902	84.885216
90.995735	58.827805
91.027344	116.568855
91.037445	170.363068
91.042831	127.374168
91.054596	203245.265625
91.065796	9858.578125
91.109482	39.326077
91.13578	44.29541
91.143303	30.941322
91.31723	39.678421
91.323227	200.563248
91.330482	713.448547
91.336464	675.403992
91.34108	125.958176
91.510323	24.642057
91.613625	22.706257
91.633286	32.357857
91.644821	28.240761
91.725128	24.981161
91.816467	50.823811
91.948227	18.92626
91.979424	20.305077
92.009033	47.963634
92.020653	32.252548
92.142265	81.759003
92.234749	22.996784
92.304115	24.168373
92.653862	17.223244
92.662674	21.726009
100.076164	283.01947
101.059822	2268.198486
101.070076	27.956079
105.069229	280.352661
106.073662	58.003708
107.048988	2352.484863
112.076553	402.22226
117.070107	2569.175049
119.049843	538.610901
119.084587	269.459808
121.06469	2633.044434
121.0784	61.70686
122.615471	81.330276
128.071274	87.998192
129.070404	364.917236
130.086853	124.39344
133.065002	1389.694458
135.035004	124.058533
135.044113	14336.382812
135.056671	68.425262
135.080948	457.985809
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147.044418	97.45726
148.074554	118.330574
153.070007	407.22113
164.070496	899.200439
166.07663	251.936874
167.084351	359.102753
168.092148	88.310814
178.084869	331.193909
180.094971	119.17305
193.102295	360.373993
195.074615	101.042725
195.097076	46.606972
195.116669	72021.234375
195.133926	966.13208
195.197342	46.507179
195.520142	95.444687
195.528839	129.448486
195.954239	22.07449
196.040482	58.913441
196.050705	57.708595
196.089249	49.11792
196.287735	56.678043
207.117889	434.473877
211.11319	91.461716
223.109787	91.524857
235.119904	306.215637
236.124268	147.653778
250.106964	657.564697
251.114441	76.364006
252.124268	801.115173
253.126495	140.983398
264.12326	12288.238281
264.139221	145.43486
270.112518	61.03133
315.173248	237.620377
316.179382	65.168724
329.152252	85.786423
370.164642	4436.313965
370.197266	90.446205
430.240845	137.032822
432.25293	120.03418
566.291565	2733.605713
566.333252	35.391338
568.290405	111.022995
1085.984131	38.835121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216159
PEPMASS=537.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216159
SCANS=4676
42.033852	316.926086
43.01815	485.26004
44.049	192.44751
54.034275	340.328247
54.043636	46.762135
57.069874	1888.848999
69.033516	215.77037
69.043037	214.101807
70.065231	716.905762
71.085564	831.449707
81.058205	120.872505
83.060547	1046.324707
83.070091	184.733582
86.060959	215.639572
96.04377	1007.537231
98.059952	1125.789429
99.081123	254.671432
111.055641	500.939362
113.070961	5123.395996
125.070992	7560.844238
139.048233	135.91214
164.060852	100.617508
175.017136	3534.299072
177.012024	155.138916
178.076904	532.394104
193.066467	346.328247
204.079788	771.463806
211.14357	69.490005
220.074493	185.280365
232.075272	5033.814941
232.091827	79.252144
233.069778	110.371071
233.083557	17550.314453
233.191086	16.66857
234.370178	21.623215
248.0952	170.587997
250.088486	90.246429
260.078033	318.540741
268.042786	348.787506
275.117157	218.900726
280.041077	249.232162
284.037506	5623.27832
287.100372	91.671425
297.039398	78.546783
300.111053	313.931702
313.059906	88.002853
317.130402	192.917755
327.079987	9288.09082
327.112366	49.883923
337.065796	456.419647
342.123993	2021.777588
344.139313	282.792877
408.101654	24563.068359
410.723938	51.501427
410.782562	26.580715
422.11972	85.039642
439.143463	11515.269531
439.166351	135.130707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216160
PEPMASS=559.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216160
SCANS=4677
94.026489	60.716541
257.07193	21.329075
257.08017	124.553589
263.114563	136.971909
263.12207	145.777222
285.100342	1963.423828
303.107849	107.069649
328.117065	242.798752
329.11322	45.310425
333.067596	65.565063
369.158844	808.895142
384.182892	123.625816
386.192047	43.547077
430.08078	300.506683
430.088043	95.616631
449.150146	360.276459
449.162781	35.227669
461.123993	364.751556
495.241089	180.475693
559.198975	7496.108398
559.220703	25.303312
559.243042	67.678062
561.45166	17.900429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216161
PEPMASS=427.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216161
SCANS=4678
56.048435	128.804626
64.018974	376.957062
66.033951	2336.272461
75.02243	335.263947
81.042976	118.696175
91.029396	518.771118
93.044678	1692.1427
94.028641	370.853241
95.029495	1872.558105
96.055046	1825.52771
107.031448	154.622803
112.054573	450.170044
113.03907	323.373993
118.039627	2920.813232
118.048935	194.444473
119.048355	3723.836182
121.04007	6446.382812
123.036285	641.648743
133.044617	2842.586182
137.051453	351.354065
138.032898	117.645943
140.050018	718.602112
143.005737	7967.039062
144.043488	182.526428
145.00119	984.683228
146.03479	14807.915039
146.048691	91.914688
158.038391	160.842911
160.05542	3479.561279
161.050507	241.195404
162.033554	86.784683
167.060043	685.854309
170.039551	2126.343506
184.293411	43.265541
185.049362	164.949768
186.058716	597.533569
187.066223	9127.888672
187.082779	76.318184
188.058121	115.212112
203.060394	90.44577
214.077469	48573.355469
214.096222	356.620453
214.90387	28.1252
215.293564	41.053429
230.071136	472.713776
239.072937	3382.625977
240.057709	241.398743
257.082794	599.651611
258.068726	277.659485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216162
PEPMASS=394.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216162
SCANS=4679
52.036438	11.0
77.039688	75.0
93.746544	11.0
110.999359	532.0
129.011566	80.0
139.004105	81.0
214.041489	1187.0
216.031631	74.0
253.044357	85.0
283.429047	11.0
354.474304	11.0
393.250458	88.0
394.038849	75.0
579.702271	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216163
PEPMASS=354.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216163
SCANS=4680
42.835361	11.0
272.328735	11.0
712.850464	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216164
PEPMASS=372.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216164
SCANS=4681
51.022888	256.456482
56.981182	183.050781
68.01326	243.194412
74.014893	387.135284
75.022873	3571.697754
77.038643	10351.751953
84.984337	231.65361
86.999535	47.847843
93.033768	328.862
95.049225	284.357819
98.998909	280.290161
104.049957	1216.44812
105.034454	121.819733
105.04435	572.558044
108.002449	815.299072
109.010361	2468.021729
110.988098	98.512695
110.999779	32862.265625
112.091873	13.042256
112.996902	3974.270264
116.050125	80.428185
121.009949	748.301758
127.997124	86.391548
129.010193	4311.5
131.006622	670.098633
133.010757	260.864044
134.018311	626.061035
138.010391	831.060974
139.005722	12134.757812
141.003052	2092.671387
142.971878	3786.095947
144.96846	829.833862
147.012741	210.222519
148.021378	216.853638
151.004333	257.966278
151.054321	764.035828
154.970596	107.718353
160.020844	121.788719
162.011185	74.109901
166.005417	314.594482
175.006012	185.630936
176.013916	53.047878
177.056686	212.185898
178.006348	143.098663
178.064774	1356.442871
178.073151	88.614075
179.001312	1318.499146
180.997452	272.873077
181.982285	495.96936
201.047668	158.611176
211.044754	142.952728
213.98793	77.983131
214.007278	76.670479
214.01416	59.354916
214.021301	132.800568
214.027817	227.317871
214.041519	117659.648438
214.05983	1751.070923
214.238495	21.73522
214.345657	10.391549
214.464951	124.372498
214.589859	54.681721
214.697617	35.180267
214.872543	29.476061
214.971954	24.783098
215.214722	41.005623
215.261795	32.692963
215.402405	67.602829
216.054321	207.284119
216.163239	23.312658
216.59758	17.909866
216.663208	16.65633
229.051636	261.312653
246.014053	1027.616577
251.002869	106.678818
311.036926	230.132385
313.019928	41480.480469
313.04126	361.501465
313.170197	28.861988
314.46106	60.554951
315.774963	18.830976
328.057373	212.552231
337.01947	166.614075
354.028748	104.763329
354.046478	22444.585938
354.065887	152.850739
354.094757	28.602829
354.513916	30.385927
355.064392	209.326797
356.756683	30.873232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216165
PEPMASS=516.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216165
SCANS=4682
69.033073	88.538361
85.064766	25.226055
91.055397	548.335144
105.070061	351.146027
105.988152	35.73
119.08532	71.99791
120.095238	87.961098
131.086227	582.849915
133.100693	257.475769
135.080719	174.575775
148.087921	355.253052
160.087372	89.562706
163.111786	684.35083
176.083221	311.228424
185.015305	100.542755
191.106766	19795.529297
191.119995	117.101357
299.093811	2213.98291
367.152008	64.722122
399.17392	129.392456
436.186798	81.985344
467.209534	395.536224
489.193481	7904.427246
516.202942	3718.788574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216166
PEPMASS=532.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216166
SCANS=4683
38.963928	563.55719
38.965111	74.929222
532.180176	32.218296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216167
PEPMASS=494.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216167
SCANS=4684
39.02319	107.931274
41.038696	210.097641
43.018192	420.591431
45.033749	226.444733
55.01725	54.779137
55.054348	712.162781
57.033974	257.295074
57.070484	413.78421
58.994678	89.682098
59.012775	77.795723
59.050186	49.998241
65.038918	247.41748
67.053963	124.133873
69.033958	391.818604
71.04705	53.863186
77.038467	354.325104
79.05394	557.236206
80.049393	1001.2453
81.045212	162.904617
81.068787	84.874901
86.005943	469.824219
90.046989	105.819359
91.05471	7002.203613
91.066032	115.611168
92.049652	868.795471
93.044968	128.221207
93.069893	1642.356812
94.064941	925.459045
95.085762	75.292282
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103.05452	148.877533
105.069954	7449.898438
105.076706	132.300034
105.087212	158.704712
107.049019	160.377258
107.085396	932.458679
107.093033	48.899361
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108.056557	268.815002
109.0653	433.984009
110.060562	225.097656
112.020859	78.069817
113.07328	48.691422
115.053909	310.612549
115.063644	62.011791
116.062088	913.927002
117.077034	65.423485
119.060287	301.940002
119.084908	1320.142578
120.05574	161.029541
121.064781	5463.333008
121.077545	84.031548
123.080528	2686.533691
124.020821	263.381287
126.035522	66.314163
128.060715	78.029877
129.069061	774.303528
130.032639	93.941284
130.078049	336.203583
131.060623	161.995163
131.085632	6307.905273
133.063538	421.543182
133.071625	85.605827
133.076752	258.477539
133.100754	2378.86377
134.070114	312.7146
134.11142	73.404861
135.080322	4554.237793
135.091339	49.062134
135.098053	49.965347
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135.122223	51.192043
136.021286	338.550598
137.028442	107.94413
138.03656	93.256165
139.046539	65.734772
143.059738	77.460625
143.084381	184.909592
145.102798	224.875107
148.021606	41.318821
148.087967	10152.801758
148.100433	102.878479
148.109116	59.08828
149.059891	307.007782
150.039429	132.14325
154.033295	118.437035
156.048218	70.512627
158.073471	61.07832
159.080566	511.268311
160.074295	82.65654
160.087463	2364.979736
163.075989	364.001648
163.111664	10716.322266
163.125931	94.325447
165.047897	99.914597
168.049438	46.203632
176.08287	4085.955811
177.047882	696.111755
181.122681	365.148285
187.031906	179.979462
191.039719	70.708534
191.062256	58.582119
191.069946	39.047474
191.09024	194.744934
191.106583	145452.6875
191.123444	3352.90918
191.206329	48.461498
191.506363	172.612259
191.515213	243.956772
191.850998	38.325863
192.928726	57.078705
202.044769	138.398697
209.073776	93.096519
219.058884	189.293427
245.08519	2027.28833
277.111847	5352.300781
278.129944	75.27829
279.106232	182.479279
355.147308	830.467407
355.159668	199.681976
426.187469	493.05954
427.188812	120.370918
428.186615	50.862499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216168
PEPMASS=360.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O
INCHI=InChI=1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19)
INCHIAUX=IFBKFXWWJPFRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216168
SCANS=4685
41.0471	45.903248
45.041519	19.130262
54.038967	67.944801
55.023628	120.674889
55.060036	248.041809
56.055103	130.078125
60.050514	25.288012
60.060711	17.194952
61.064213	17.355532
67.059402	69.679199
68.016083	97.303864
68.053169	68.172005
69.073792	121.155708
72.047531	213.21286
77.041046	69.541908
79.05648	55.263382
80.052605	53.148926
81.072098	155.324295
82.042091	15.114754
82.067917	27.159916
83.087715	238.354416
84.046249	730.559692
84.05127	15.926683
85.030701	20.905268
85.043106	321.321533
89.978928	16.841921
90.057098	303.652344
93.072044	276.672241
95.061714	87.970886
96.046074	390.825897
96.079941	30.702362
97.041168	39.980598
102.056305	810.398926
108.081833	203.591965
110.060333	24.641266
110.097878	314.445526
110.102966	34.902374
111.081871	55.088894
113.072479	49.70182
114.055443	1160.916016
114.067017	12.924218
123.091995	23.202459
125.108757	72.832726
126.093185	40.082291
128.108429	218.671875
136.076172	116.073807
137.069885	46.51915
138.055923	200.167938
152.106949	13.669105
153.101837	446.125244
155.081818	242.372772
156.065903	576.572266
170.115204	20.78334
171.111267	21.947813
173.09227	242.739853
174.077042	1133.908081
191.102493	416.355591
210.160461	16.153233
211.145905	52.08709
212.137802	23.181166
224.139206	21.915993
229.155792	58.097897
229.166	296.151459
254.14888	25.614843
255.153793	46.368481
266.150574	24.422451
271.176117	47.189842
283.163757	31.817125
283.175751	32.451233
289.18634	26.591595
290.145538	18.597942
300.190674	155.434479
300.197144	58.885616
308.161255	13.946256
309.75943	14.260444
318.200714	34.68264
325.185974	871.989685
326.166168	16.991556
326.174683	26.343481
326.182739	58.264671
343.200317	69.916893
360.225525	682.68158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216169
PEPMASS=443.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Debio 0932 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2
INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216169
SCANS=4686
43.062908	812.314514
44.057533	1935.955566
71.08886	1506.95752
71.096611	80.787575
107.074051	153.134415
114.128403	3199.87793
122.036865	223.253662
135.044937	156.689941
136.074936	512.967041
150.054886	227.196533
164.070496	7874.33252
165.078415	26677.525391
165.093246	200.624496
167.038345	289.199738
181.020325	354.395844
193.054092	375.955383
193.059906	106.81118
196.043091	270.032318
205.054489	86.818634
300.090424	94.289185
330.102753	14655.09668
330.124756	89.354134
443.222778	3443.258301
443.308868	34.084969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216170
PEPMASS=282.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OFORNINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Nc1ccncc1)N1CCCCC1
INCHI=InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)
INCHIAUX=YMODINPJYNHPTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216170
SCANS=4687
20.107779	114.0
26.932426	81.0
39.28989	83.0
51.030056	185.0
52.023655	97.0
52.027054	101.0
52.03651	398.0
54.039524	79.0
57.455563	107.0
58.379318	118.0
67.040329	115.0
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77.041481	2385.0
78.036568	1112.0
78.04985	102.0
79.044441	23502.0
79.053993	117.0
79.921448	102.0
79.927063	73.0
80.042236	86.0
85.558937	99.0
86.098755	641.0
87.206833	140.0
89.039307	271.0
89.563194	105.0
91.058617	111.0
95.03347	111.0
95.048782	86.0
96.052773	87.0
98.073471	110.0
100.203224	78.0
101.038124	357.178558
102.035156	117.0
102.046326	145.0
103.797272	101.0
105.047455	90.0
106.746025	145.0
111.472008	87.0
111.903549	101.0
112.857544	140.0
114.030151	82.0
114.048607	89.0
115.054901	17116.0
115.062218	158.0
116.049721	1418.0
118.069534	101.0
121.028915	107.0
121.039864	1895.521973
121.182739	76.0
128.04924	1068.617798
128.060791	182.0
129.044876	96.0
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130.029434	316.0
132.706528	75.0
140.050217	1110.0
141.058853	322.566315
142.05484	104.0
142.065292	6411.892578
142.073563	74.0
142.081039	96.0
143.080612	86.0
144.044907	1066.0
145.0392	82.0
147.506622	78.0
152.052338	73.0
153.043594	157.0
153.053299	77.0
155.059219	148.0
160.086411	134.0
162.054077	383.0
167.058929	488.0
167.06633	82.0
167.834564	102.0
168.068207	6911.51709
168.080856	76.0
168.086975	101.0
168.282501	79.0
169.03923	94.0
169.050751	220.0
169.075577	15809.083984
169.087021	164.657364
169.093689	170.342636
170.059677	528.0
170.069962	90.0
171.05864	104.0
173.20163	112.0
178.053284	81.0
179.060654	281.0
181.058563	124.0
193.232986	91.0
193.687363	79.0
195.042755	80.0
195.055511	250.0
196.060013	950.790222
196.06575	656.369446
196.88739	77.0
197.050507	82.0
197.071182	126073.898438
197.087616	2494.0
197.290344	95.0
197.4785	270.0
197.487289	270.0
198.064377	525.377319
198.096298	79.0
198.772614	85.0
198.834549	115.0
198.862274	79.0
282.162598	1047.22583
283.171692	100.0
283.2034	103.0
359.276917	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216171
PEPMASS=349.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROXATIDINE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216171
SCANS=4688
39.032482	20.565578
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42.041611	177.866623
43.026119	957.545715
43.030945	56.186337
44.057003	59.870068
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56.01725	99.496048
56.055042	2574.575439
56.061893	63.517021
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58.07029	1947.135254
59.054443	252.310196
65.04319	56.619144
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79.057083	1560.760742
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84.083076	3383.874023
84.092552	113.360634
85.080231	87.873878
86.025597	2889.118164
86.035873	26.750597
88.041061	1510.977539
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100.080338	24.950911
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102.041382	28.922468
103.055519	108.064713
104.064178	96.761673
105.071312	669.479675
106.984688	49.062073
107.036674	15.142041
107.050171	25053.185547
107.061714	233.616196
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113.754097	44.040401
114.055664	8823.076172
114.068314	75.659325
114.071701	61.210995
114.245697	24.985205
115.05323	116.345032
115.064911	17.774914
116.059433	34.665684
116.071419	12939.461914
116.084206	56.381226
117.07061	912.590698
117.088577	19.802334
119.086426	3778.374023
119.095215	40.762642
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121.065376	547.640808
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130.049759	84.784866
132.057251	355.326508
136.076874	191.608292
145.064529	181.824661
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147.080292	6287.999023
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176.070236	67.186417
176.10556	347.626953
176.111572	125.238823
177.078171	53.652527
192.139633	597.180786
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204.102646	287.178284
222.092331	35.829781
222.112122	17507.181641
222.123596	38.20422
222.130356	80.259453
223.008499	25.825306
223.063095	27.88534
223.140518	37.853039
223.363449	13.669314
223.571472	13.293341
223.722733	21.548571
259.172852	38.703804
259.180847	166.984634
264.124878	174.671219
307.201263	265.65509
347.200195	36.251446
349.034332	20.756985
349.169098	37.75729
349.211823	9886.092773
349.230072	84.202896
586.675659	10.461243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216172
PEPMASS=364.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
INCHI=InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
INCHIAUX=MXFWWQICDIZSOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216172
SCANS=4689
39.03265	101.212212
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42.044106	118.483307
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100.113487	8770.536133
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117.055313	119.529381
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120.044197	212.005493
120.081802	3383.581543
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128.049774	746.42511
130.065643	460.550507
131.049454	564.433838
134.0233	77.074554
134.06076	640.325745
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146.06073	1470.332397
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148.04129	328.504761
148.075684	2978.838135
148.086273	103.606857
153.06517	804.587158
165.066467	340.291504
165.102097	87.278755
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174.055634	2150.456299
179.081528	2156.884277
183.111465	615.825073
191.081802	2959.62207
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195.85025	49.758495
209.091599	6623.314941
210.090088	161.75354
226.099899	27.068354
226.118591	5524.995117
227.133804	56.526661
235.145248	829.106689
261.159668	2587.116699
273.159271	535.466125
290.186707	32.643555
291.172577	288.321045
308.197174	7029.711914
308.216461	41.036156
364.259613	422.340057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216173
PEPMASS=403.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216173
SCANS=4690
54.039577	190.511002
74.009117	457.37326
83.062889	99.780754
100.022545	277.148682
127.033638	304.655548
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208.021576	834.070312
209.076065	22.779369
294.110352	81.048904
322.102844	35.373093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216174
PEPMASS=551.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=334998-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1
INCHI=InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3
INCHIAUX=WPHXYKUPFJRJDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216174
SCANS=4691
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552.283447	14.137399
552.3302	367.369354
553.31781	67.37822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216175
PEPMASS=315.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216175
SCANS=4692
42.042377	496.250183
43.026405	231.421799
51.029541	98.946419
68.04155	172.290329
69.048332	38066.898438
69.057983	372.169098
69.202942	34.015381
69.289726	89.669884
69.294952	42.114735
69.48172	15.807773
69.591698	43.419189
69.771606	13.044382
75.025894	219.04866
77.04155	3608.832031
77.047409	71.847534
77.05246	163.041763
81.047592	221.690948
95.030975	2120.332031
95.051003	176.517212
95.061508	1370.293823
97.045982	397.671875
101.039101	70.789589
102.048515	342.785553
103.055779	22190.833984
103.069328	203.924255
105.069992	61.727844
109.045845	742.264099
113.040581	337.700378
121.046425	431.089081
123.024277	3945.772461
123.03511	579.350769
123.060829	21810.425781
123.075378	185.627213
124.243286	37.778664
134.046188	86.474663
151.055542	5640.98877
247.089722	83.624901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216176
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amineptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
INCHIAUX=ONNOFKFOZAJDHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216176
SCANS=4693
65.042473	230.058075
91.055939	7368.083496
91.065201	208.508423
115.055092	30774.130859
115.068008	212.066254
115.688362	18.187469
128.061996	813.057922
128.068863	142.768204
141.069626	106.259285
152.062576	427.611328
165.070282	1720.560425
177.068771	103.584816
178.053635	61.705544
178.077454	12450.264648
178.100616	69.0
191.085358	851.299805
193.100784	44494.257812
193.116837	94.0494
194.114746	125.580727
194.425049	22.924097
195.083145	17.848192
195.093201	42.227711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216177
PEPMASS=372.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-364735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2
INCHI=InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)
INCHIAUX=QWLNINWUBHHOLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216177
SCANS=4694
41.047039	10.784799
77.04171	37.123779
83.031868	27.339224
92.052597	21.003475
105.04715	41.348034
109.037247	25.226254
109.045937	3123.396973
109.059776	17.830795
110.058556	21.497488
119.061577	94.50589
133.045074	32.969349
147.058182	61.115799
157.042755	33.982662
159.06012	93.504097
171.058243	34.709373
185.064148	33.659325
186.069809	69.463097
204.082413	10.956795
212.073761	11.484694
215.097137	69.704285
237.277466	16.747746
310.099396	83.104836
311.08252	10014.680664
311.100952	102.890289
311.232086	16.160072
312.072266	12.859401
312.115601	31.932091
312.539398	13.642128
354.122467	177.934814
354.128479	26.149225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216178
PEPMASS=419.923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Broxaldine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1
INCHI=InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3
INCHIAUX=IJTPLVAAROHGGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216178
SCANS=4695
77.04155	4566.157715
105.034698	14401.509766
105.047661	210.201202
105.825455	37.619087
203.186966	10.519346
1010.498291	10.519346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216179
PEPMASS=464.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216179
SCANS=4696
85.014076	98.090721
91.056801	57.414455
97.011787	48.468525
105.073296	107.28714
111.027229	896.378357
125.043297	567.323364
127.038467	47.02422
127.061485	73.739395
135.055161	160.721161
139.06192	576.628906
151.058792	60.93972
155.001785	19.912428
163.058594	591.27179
165.079193	150.062164
176.068924	73.820976
177.077194	2940.981689
177.088943	54.207718
177.847321	13.01485
190.085358	58.273212
191.092392	245.952286
195.033173	67.937195
213.074448	55.907963
255.125336	555.02002
267.031952	13.168925
289.111572	5272.42627
289.133972	44.400406
291.127289	307.327057
316.120422	66.702072
317.1073	6220.210449
319.105377	145.435638
335.108429	50.250889
335.119263	665.096924
418.151917	237.16214
464.158661	518.370789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216180
PEPMASS=369.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carmoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1
INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)
INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216180
SCANS=4697
36.010536	60.160633
39.031746	170.614883
41.047203	558.87207
55.023773	198.231201
65.042053	400.654388
77.041176	1742.026855
79.056549	333.253174
80.784973	49.660088
91.055969	16942.070312
91.068336	24.293707
91.943092	26.592833
93.071732	3096.401367
94.043495	618.807312
105.071274	145.842545
106.041832	231.426575
107.049583	247.343704
108.059166	1010.777466
109.065704	3106.543213
115.054291	1008.035889
117.070808	1399.161255
119.049828	825.532288
119.061317	486.503204
119.086754	164.546875
120.064392	141.391541
120.669495	41.080421
121.048225	72.181969
121.06543	110236.226562
121.078819	1016.600891
121.151924	60.596062
121.384262	79.66526
121.390488	46.05077
121.691269	27.620657
121.715111	42.339062
121.734352	92.163582
121.785149	24.827875
121.871513	53.989182
121.906502	32.699905
122.00016	22.481535
122.027519	69.051643
122.103004	24.535013
122.24102	53.869434
122.257301	48.330723
122.30249	41.435326
122.582695	18.887405
122.652191	21.126444
122.67907	10.671322
125.058411	85.771965
129.07196	64.884811
130.063019	113.484222
132.044418	294.92865
133.06572	222.178329
134.072693	1890.777222
142.063431	102.883926
149.09613	39400.542969
149.110825	55.651752
149.12851	10.470281
158.059067	456.055267
162.055206	83.140068
164.106598	395.235413
176.108582	103.343391
188.070465	877.273254
191.058075	29.629772
203.080978	1685.617432
351.167755	562.001526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216181
PEPMASS=453.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR 200765A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216181
SCANS=4698
37.01746	55.072632
39.032108	298.074036
39.034657	60.644485
41.047409	559.461304
41.051472	56.802406
42.042767	391.169342
43.062859	886.602539
44.058353	212.550949
45.041603	326.440277
53.045078	325.441376
55.060127	876.055786
55.064754	75.52903
56.054939	106.320221
58.070183	50.614761
68.546516	65.863823
69.037331	8204.37207
69.044479	87.123314
70.00489	17.654398
70.018311	35.308796
70.032242	14997.770508
70.041931	398.531525
70.069206	494.910431
70.49572	33.302162
70.665367	10.408818
70.797699	16.423969
71.052849	2120.685547
72.047081	121.357651
72.084167	46.638676
73.068062	2892.041016
73.205803	45.11628
81.03643	318.19812
83.051445	211.116028
84.046654	65.82988
86.062134	2804.828857
86.071007	59.264088
88.077957	3371.775879
99.045456	3000.77002
99.052017	137.669708
100.07708	2340.950439
114.055496	14763.006836
114.093895	45.801834
114.365822	12.240788
115.05262	82.957993
116.071907	407.885498
119.060722	361.16098
120.065384	50.370743
128.106735	129.789627
129.110901	76.976089
140.107635	218.75885
156.101379	912.199768
158.117691	235.838654
168.10173	99.603012
182.876831	50.899158
185.703064	19.805601
185.879333	34.278702
186.018951	66.737885
186.041031	24.141172
186.081299	24.226416
186.112686	97047.789062
186.12941	1222.203735
186.146011	21.910416
186.508606	48.655052
186.51622	75.839668
186.906662	35.878033
186.926804	26.030462
187.037506	31.086924
187.080978	35.747585
187.09256	17.21438
187.105133	118.825829
187.142929	56.029644
187.197037	15.885235
187.320694	11.274279
187.360001	29.597855
187.372894	56.344704
187.470856	18.83942
187.506332	23.081884
187.664185	29.990297
187.709625	26.566656
187.728195	33.975925
188.008453	12.237472
188.176498	14.754709
188.341965	13.416557
252.093063	178.435638
268.087067	1556.023438
268.097717	38.544903
269.776642	20.464462
307.136688	68.155548
337.146301	854.738281
366.123566	53.573292
453.19458	1482.009033
453.223511	26.794546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216182
PEPMASS=288.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plasmocid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1c2ncccc2cc(OC)c1
INCHI=InChI=1S/C17H25N3O/c1-4-20(5-2)11-7-10-18-16-13-15(21-3)12-14-8-6-9-19-17(14)16/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3
INCHIAUX=WIPRQKODGRKUEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216182
SCANS=4699
55.060093	95.436882
58.070583	1255.537354
86.098625	8099.405273
86.107742	84.6968
114.128235	2195.840576
117.058418	155.557663
130.064758	47.423687
144.067749	1953.260864
144.087158	92.645958
146.367035	12.730752
157.075928	112.139587
160.074066	84.47316
172.063431	544.324158
174.079147	977.033508
186.078537	80.226204
187.086151	4046.293945
188.081696	61.013241
215.117752	1962.129639
216.113739	55.865276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216183
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216183
SCANS=4700
77.04171	87.939682
79.057098	122.185509
94.067474	33.132004
95.0783	25.399435
128.049484	65.276123
174.099808	28.132473
199.097366	29.424204
294.101532	29.729626
309.113464	32.475983
309.137207	68.600395
310.120972	320.95285
325.135101	54.9328
348.126648	38.449993
349.148499	48.971355
360.148651	68.320755
362.134644	55.02298
362.14502	141.269501
362.165283	198.180252
364.156158	1197.556274
364.178772	22.642588
372.139191	144.987076
375.161072	154.533188
377.176514	45.726143
387.160248	855.52594
388.157959	163.363815
403.176971	44.724674
404.186859	4092.519531
422.198608	1003.946533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216184
PEPMASS=384.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216184
SCANS=4701
53.044899	269.349365
67.046318	104.978439
67.059189	111.415977
78.036423	191.594803
92.051117	1798.8125
93.058945	2273.389893
106.065903	868.082947
107.035034	121.523773
107.074066	5180.500977
108.044708	392.933411
110.007713	96.0
110.060753	2070.195312
111.015373	81.157265
118.053429	123.006348
121.052155	507.472382
121.064636	92.150917
122.060799	2720.172607
125.049545	224.754578
136.039413	5757.064453
138.033524	43.745716
138.055038	48503.265625
138.069855	264.868225
138.145248	26.756496
139.009201	1198.622559
152.070114	2794.716553
154.045013	81.643829
156.070663	100.902985
167.003204	737.929565
168.065155	438.269501
182.026398	691.593445
185.014297	200.519348
185.05072	413.10202
200.027985	87.344727
200.037521	7384.426758
200.052002	119.398849
202.03273	219.57132
215.008789	108.027908
293.071655	95.405197
366.073456	151.07988
546.248718	16.702599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216185
PEPMASS=432.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216185
SCANS=4702
228.028229	56.593426
228.03421	118.217033
229.040146	296.028137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216186
PEPMASS=410.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216186
SCANS=4703
38.614216	28.791103
44.986996	74.843063
55.457279	11.409623
71.993546	1271.415405
72.487167	11.055946
77.04171	50.018982
91.056725	65.190956
103.055969	337.71048
104.051193	158.013412
116.050934	65.888245
117.057312	222.542908
117.061989	69.454781
118.065674	298.937714
128.048187	81.6408
130.065384	9802.554688
130.078796	93.249451
134.058502	58.138039
135.027863	105.382416
146.060486	12.798735
148.023376	201.117859
156.067795	146.216553
157.075409	485.984497
159.093109	175.138336
162.037628	559.406067
164.033691	57.227345
174.02388	364.330658
176.02063	38.14957
176.071304	54.609894
185.109604	53.865948
189.048019	10302.756836
189.064713	125.710594
190.243866	19.232971
190.726059	20.167486
191.044174	129.045029
204.102448	118.9963
206.050507	49.01672
207.058502	12963.185547
207.081177	25.464638
208.00444	14.473621
208.044083	73.809357
208.327896	45.880238
209.055832	376.818298
217.079941	79.452087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216187
PEPMASS=289.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C20H20N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-12,14-15,20H,13,16H2,(H,21,22)
INCHIAUX=KMZHYAUKFHLFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216187
SCANS=4704
44.057243	96.475685
50.021702	36.331535
51.028885	27.620558
52.037247	34.672756
65.043091	58.394482
67.018471	29.837215
67.029854	50.111385
67.045586	6628.865723
67.051918	85.403343
68.041283	34.505856
68.055275	85.562431
78.036415	420.135498
79.044304	2707.546387
79.051819	62.085575
79.622299	14.359759
80.052933	124.281898
84.175888	32.161221
91.055809	3519.092285
91.064331	46.89043
93.045532	268.142426
93.952187	45.133663
94.028976	13.110326
94.054337	28215.941406
94.065849	432.700928
94.335098	18.659252
94.342239	14.276069
94.498962	16.817505
94.596947	10.416766
94.851151	18.208069
94.902824	20.534225
94.975304	18.818068
95.050621	133.698959
95.056526	277.97229
95.125389	18.252926
95.633369	15.646892
107.061378	744.457458
115.054634	834.545837
117.070412	839.431274
121.03376	61.540802
121.076736	14051.381836
121.086723	90.564018
121.090958	62.608704
121.741081	14.914596
122.084259	945.077209
122.11013	13.129329
122.696022	18.640072
122.735291	17.196136
126.070099	13.430744
141.068954	62.379436
151.054459	53.608139
152.06189	1044.649536
152.073547	70.002373
165.068832	470.71936
165.076767	40.134853
166.079391	85.215042
167.0858	1479.184326
167.095673	27.101221
175.924133	11.864462
184.098297	61.421238
289.125488	25.493185
289.170105	16665.142578
289.190704	126.148483
289.57019	29.950424
290.133911	25.398127
290.187927	66.261528
290.20932	40.105232
290.826477	17.605024
291.187317	21.027525
291.638184	12.639074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216188
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216188
SCANS=4705
55.034664	1442.467651
58.034054	619.152527
80.951035	43.416416
83.025291	63.278629
112.05146	6968.691895
112.068878	24.232468
113.048767	162.227417
130.010101	42.077282
142.009003	44.789558
150.017471	120.202118
295.006622	100.398903
315.014679	2855.168213
315.033142	39.943687
316.02182	137.306564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216189
PEPMASS=448.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216189
SCANS=4706
57.038181	61.541973
99.080765	26.319571
121.066109	44.484173
135.080872	42.25024
277.134644	25.864107
449.248352	26.702734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216190
PEPMASS=410.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3
INCHIAUX=QDGIAPPCJRFVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216190
SCANS=4707
42.042255	231.232315
44.057686	1053.749512
45.068043	25.97587
56.055489	200.717117
57.062782	835.50708
57.068554	55.454678
59.078449	501.708466
70.069	1732.649048
84.083366	1176.516479
86.062286	74.109215
98.098083	25144.634766
98.1091	352.055969
98.114754	27.182428
98.31472	12.633213
98.739006	21.043283
99.089584	20.865973
99.117035	72.139336
100.076492	33.352108
114.092613	310.966644
144.103149	172.19458
172.098984	256.425812
248.129471	85.613609
282.088135	68.118759
283.098541	69.191589
410.092224	930.930237
410.113495	11.830498
412.092834	254.369812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216191
PEPMASS=588.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216191
SCANS=4708
123.041389	50.108147
157.027649	217.006531
258.111694	172.096085
286.106354	54.345467
337.157776	48.468025
453.223511	12.206836
466.73877	15.071465
488.218323	56.983467
588.277222	136.534637
589.255615	40.287502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216192
PEPMASS=566.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216192
SCANS=4709
55.060158	410.582062
77.0411	160.503983
79.057167	759.276855
84.083099	1286.15332
87.03093	98.207642
90.396942	95.503975
91.007668	26.651285
91.038445	153.25293
91.056122	239420.046875
91.061615	102.907715
91.067566	7828.438965
91.179031	58.385971
91.326248	105.04879
91.332924	756.860657
91.338905	688.206726
91.344902	31.884645
91.446915	34.639751
91.570869	17.394855
91.584328	68.432114
91.649544	44.651287
91.659592	62.256432
91.665848	34.965393
91.733757	17.953857
91.771927	63.314106
91.780273	30.230709
91.790001	40.489788
91.79612	46.394855
91.816994	32.210289
91.846748	53.870461
91.960007	35.953857
91.98661	43.141075
92.004181	78.553703
92.009781	88.567886
92.036324	88.881996
92.12925	10.674357
92.195084	54.348713
92.249016	16.720499
92.32885	32.628216
92.463219	46.489788
92.683304	20.732035
92.805824	38.778175
95.087578	96.593605
95.139122	19.953857
98.062073	104.873108
101.060997	2161.141846
101.581436	76.734688
103.055176	200.771942
105.071289	815.504883
107.049995	2127.047852
107.059944	130.780823
112.076576	597.896179
115.055473	180.086044
117.070763	4291.718262
119.049919	263.659241
119.077515	88.08075
119.085983	187.585663
121.064987	3291.391113
130.086487	130.519089
133.065338	1876.486328
135.04393	15422.508789
135.055069	232.08168
135.064713	82.789711
135.079971	487.019501
135.850708	39.628216
136.083908	163.82962
148.076248	91.930786
153.069672	231.960098
164.070618	1055.981567
166.076508	288.007965
167.086868	506.391022
178.086578	271.443634
180.09317	238.066559
195.116867	82287.648438
195.134155	614.13031
195.523315	85.630867
195.533386	93.746223
195.995148	26.847389
196.047928	31.884645
196.262756	33.0
197.144592	10.337178
207.117401	645.536377
211.111374	114.893532
221.134079	303.760406
235.119492	310.670776
250.10733	1007.546082
252.124023	1141.397705
264.122772	15431.244141
266.329956	28.720499
271.11615	95.478256
310.145477	74.293686
315.173981	188.850037
370.165314	6056.939941
466.239899	45.138424
566.291016	4177.296875
566.338501	67.165642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216193
PEPMASS=537.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216193
SCANS=4710
39.032837	179.288971
41.048367	240.39624
42.042732	256.030823
43.026134	668.957031
43.037392	238.497086
43.061718	119.058701
44.057896	330.812164
53.044518	53.343788
54.039673	141.996948
55.023975	60.807682
56.055088	321.804352
57.075314	2965.317139
58.069981	235.458115
68.053322	232.613068
69.037453	400.911774
69.048622	167.497269
70.068596	702.861938
71.05246	279.399078
71.08886	868.450317
72.047356	68.110565
83.062927	1020.060913
84.04528	119.149513
86.062119	409.799042
95.088364	84.38636
96.045265	638.668396
98.06176	1420.601929
99.08194	587.874512
107.087044	26.951437
111.055969	979.082397
111.063698	49.614223
112.048813	30.457788
112.114746	63.862747
113.071831	6816.923828
114.068916	36.605709
125.071342	7289.966797
139.049927	314.92569
153.066895	72.945923
154.068405	23.60981
165.070145	172.070221
175.016815	3142.80835
175.026443	52.820812
175.036499	61.378582
177.011124	50.483589
177.069489	147.357483
178.077576	634.717773
192.084259	57.331867
193.065384	784.412476
193.08223	69.776688
203.0728	63.336208
204.081726	548.86792
218.083069	51.358673
220.074326	119.68573
232.075211	5398.466797
233.071396	165.287933
233.082977	19908.814453
233.097137	248.491928
233.275406	35.042912
233.314133	21.419891
234.099121	38.626835
234.105194	50.565186
237.098831	17.199406
246.077499	42.150864
247.085159	292.076172
247.092224	20.275515
248.068512	196.518814
249.103821	155.310791
250.095108	98.065369
251.039337	265.517792
258.079987	58.797588
259.085175	70.448631
260.082947	159.225311
263.117798	60.396935
268.041229	582.904907
268.059906	18.51903
277.039764	125.561111
280.043457	112.155937
283.065979	65.048576
284.037262	5130.757812
284.054291	74.389061
285.103241	38.920795
286.02121	32.780128
286.111694	113.669609
287.11734	96.143272
296.039581	273.6539
298.05188	755.147949
300.112549	157.99556
301.118591	235.803543
311.047577	137.6073
312.059052	61.82093
312.087891	18.635887
313.064667	313.52182
315.115082	33.79755
315.134949	37.267693
317.131775	225.099884
327.079376	11130.558594
327.093109	87.952881
327.10199	110.900375
329.090942	66.717598
331.070129	23.675085
337.064087	731.601562
339.058197	57.823074
342.12442	1953.638062
342.145172	55.458981
343.14682	27.479237
345.146942	59.988235
363.078308	43.47628
379.074402	58.332703
381.087799	90.713181
382.093414	137.663879
408.063995	67.723061
408.100922	29306.712891
408.125092	128.079193
409.341797	16.444162
409.411713	18.531979
409.720032	32.112137
409.847198	58.464108
410.030273	14.048359
410.206757	28.946314
410.391113	26.787626
426.108002	82.746193
439.143433	13523.875
439.230316	20.087154
440.176117	65.257683
440.634674	18.386271
441.086609	15.162535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216194
PEPMASS=559.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216194
SCANS=4711
257.082794	451.389893
263.118652	368.810699
285.100433	2738.534668
328.118561	963.265381
366.122986	376.711578
369.157959	1422.70874
430.082794	389.670288
449.149628	810.945862
461.125031	641.839355
495.238953	199.567444
559.198608	13702.514648
560.073914	39.170952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216195
PEPMASS=427.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216195
SCANS=4712
64.023056	336.197418
66.03801	1635.720947
67.055908	91.006645
75.025955	383.0401
91.030869	711.835205
92.433327	27.660978
93.046143	865.687012
94.030273	133.554855
95.030556	1964.324951
95.088425	83.395279
96.057251	775.957214
103.054581	45.3218
107.034683	95.306915
108.038277	52.219013
110.040482	141.540085
113.039528	260.967133
118.040543	1549.238037
119.048271	1954.890503
121.040382	3975.833252
121.046913	197.813187
121.102127	53.262497
123.036125	822.874329
133.045227	1647.082275
133.053955	110.108276
137.051651	383.167358
138.034836	289.466797
140.050537	816.415527
143.005753	6600.192383
143.017944	119.227417
144.043274	141.366196
145.003036	764.073669
146.034927	8345.958008
158.037338	78.077065
160.056137	1390.770752
160.068283	10.818494
161.050644	300.755676
162.034653	69.125374
165.044952	56.99625
167.059525	438.365723
170.040222	1003.25293
185.0513	76.816856
186.058624	222.013412
187.066071	5166.430176
187.084702	74.102936
188.064026	169.760025
197.050766	63.449116
213.070755	59.417339
214.077454	25031.244141
214.094131	90.182266
215.186279	13.37769
230.070999	148.493362
239.073395	1841.205933
240.055222	860.692749
257.082397	576.755554
258.066895	394.318787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216196
PEPMASS=449.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216196
SCANS=4713
41.936993	11.0
48.788933	11.0
55.023975	96.0
63.582378	11.0
70.995522	133.0
77.134087	11.0
97.066673	87.0
105.076431	91.0
113.755272	11.0
123.081535	80.0
131.08139	106.0
144.821747	11.0
155.701355	11.0
155.756226	11.0
157.904022	11.0
205.359879	11.0
300.281982	11.0
390.702789	11.0
395.298401	120.0
400.687622	11.0
420.197784	11.0
440.316681	11.0
447.314606	89.0
448.221924	11.0
490.707916	11.0
516.905701	20.0
538.888	11.0
609.922241	11.0
619.798645	11.0
670.696106	11.0
772.812378	11.0
825.5	11.0
860.134216	11.0
870.729126	20.0
956.069824	11.0
976.105103	11.0
1009.499939	11.0
1014.736755	11.0
1017.059692	11.0
1196.980835	11.0
1274.339355	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216197
PEPMASS=354.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216197
SCANS=4714
73.848648	11.0
87.045578	85.0
93.829353	11.0
97.065132	22.0
125.112778	115.0
151.651718	11.0
165.266495	11.0
172.054291	11.0
207.490051	11.0
393.813416	11.0
468.816315	11.0
496.80835	11.0
504.963196	11.0
520.554321	11.0
589.003845	11.0
741.489746	11.0
909.61731	11.0
1052.242676	11.0
1098.244263	11.0
1111.798828	11.0
1188.258301	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216198
PEPMASS=372.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216198
SCANS=4715
41.568729	152.0
42.04245	237.0
51.028652	308.0
53.009041	319.0
56.985184	125.0
57.987644	111.0
66.313271	147.0
66.95549	106.0
68.016624	184.0
72.707344	111.0
72.99955	131.0
75.026169	4076.0
77.041473	10601.0
84.975967	218.0
87.001633	92.0
88.0271	100.0
88.824562	95.0
89.042274	123.0
91.057114	124.0
93.035172	710.0
94.205482	131.0
95.051018	370.0
95.537834	103.0
99.000999	483.0
100.996239	146.0
102.047852	138.0
102.537079	157.0
102.743919	110.0
104.050079	1046.0
105.034317	232.0
108.001823	539.900024
109.011627	3267.0
110.990005	118.0
111.000099	35948.0
111.01342	387.0
112.997238	4528.212402
115.041992	112.0
115.444946	127.0
120.000389	120.0
121.011368	430.0
121.016823	115.0
121.028915	150.0
121.039284	92.0
122.999657	216.0
124.085457	93.0
126.011688	337.0
128.050293	220.0
129.010559	4388.044922
129.041306	107.0
131.008102	277.0
133.008835	115.0
134.005112	143.0
134.014542	241.0
134.019577	456.0
134.578415	103.0
136.022491	230.0
137.71019	119.0
138.010895	614.0
138.949646	168.0
139.006332	12150.0
140.001953	255.0
141.003006	1408.923706
142.97171	3481.029053
144.969055	659.992554
147.011581	226.0
150.011688	162.0
151.006775	208.0
151.054337	1402.0
152.007797	128.0
153.002792	193.0
154.972733	250.0
166.006622	239.0
166.125717	111.0
167.073761	175.0
170.04538	148.0
173.030106	113.0
175.000412	166.0
176.007462	155.0
177.021576	95.0
177.057037	492.0
178.064209	1754.0
179.001541	891.0
179.063904	247.0
181.984344	273.0
192.842377	118.0
194.083191	92.0
196.076172	200.0
201.048294	200.0
201.051422	202.0
209.572098	127.0
211.042328	220.0
214.031525	133.0
214.042007	65068.65625
214.059204	384.0
215.016403	122.0
216.038666	9380.472656
216.06987	213.0
229.055939	221.0
231.050171	117.0
246.013351	667.96698
248.005295	216.0
251.008804	95.0
273.547333	103.0
311.039978	98.0
312.998627	119.0
313.020294	23189.0
313.041962	120.0
337.016602	174.0
343.427551	93.0
344.919373	151.0
354.033325	253.0
354.046539	12408.0
354.063019	260.0
354.165863	106.0
354.946594	105.0
559.298279	121.0
661.999634	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216199
PEPMASS=494.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216199
SCANS=4716
41.048	187.526596
43.025379	219.087784
45.041695	101.609802
55.059933	541.284363
57.075233	120.244011
58.080025	86.016647
58.998852	46.761372
59.019081	99.344887
59.053688	86.756409
65.042984	244.241013
69.03698	466.788788
69.075928	92.890991
70.050888	32.744709
71.053909	152.407181
77.041878	250.618393
79.057579	499.232117
80.051674	740.212158
81.072594	149.753677
86.00798	473.610443
91.055908	5311.250977
91.06311	44.824574
92.051567	528.886414
93.07135	1285.712036
94.066307	666.613586
103.054398	402.206146
105.07106	5970.629883
105.082207	96.270363
106.079056	139.280533
107.049911	256.060883
107.086349	782.536621
107.097847	20.91185
108.056763	173.141006
109.06591	319.861084
115.053787	201.651855
116.062843	601.869873
119.086617	813.459839
120.056458	98.682159
120.094025	1025.753906
121.065247	3796.28833
121.073334	51.162624
123.081284	1838.406006
124.020889	138.686371
128.019272	23.319633
129.069839	365.564972
130.031906	129.607666
130.078491	243.327271
131.086029	4596.594238
133.065979	176.901779
133.077667	45.737831
133.10141	1856.848755
134.071747	78.193642
135.080521	3085.12915
135.11618	208.993164
136.024628	139.24913
138.037766	168.366669
147.079651	202.691986
148.088516	6864.844238
149.06015	150.297836
150.037781	241.358337
156.048019	286.41156
158.073593	182.574722
159.080154	518.766663
160.073349	105.061981
160.087692	1951.929077
161.173248	25.102039
163.11174	7322.850586
163.123627	56.465668
174.102676	125.018883
175.03096	80.481163
176.083328	3175.413086
177.048203	620.759338
181.123459	244.990158
187.030746	69.505463
191.012482	84.498184
191.095474	71.971107
191.106979	95335.703125
191.122421	1350.297363
191.466415	15.681294
191.50798	93.900864
191.778503	23.897961
191.897614	19.104885
191.941895	40.809483
191.971603	37.732037
192.026001	28.885284
192.08168	25.902004
192.118561	250.729523
192.222046	15.435744
192.26651	21.200552
192.322983	20.562824
192.373047	18.623644
192.442688	21.695677
192.711533	27.366547
193.389542	43.299667
193.41275	13.023916
193.56279	11.585322
228.058182	56.998489
245.085876	1250.979614
277.111389	3568.567871
355.139221	147.557129
355.148987	420.952393
426.182587	346.429443
427.189301	73.201363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216200
PEPMASS=516.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216200
SCANS=4717
38.469551	11.0
43.026825	147.0
44.975334	11.0
46.071766	136.0
50.287468	11.0
56.915268	11.0
57.043282	80.0
57.943409	11.0
70.772079	11.0
72.513313	107.0
93.068756	66.0
98.929184	11.0
110.108215	120.0
127.203148	12.0
129.945633	11.0
138.673935	11.0
146.809296	11.0
163.11409	190.0
176.416092	11.0
183.605591	11.0
191.107849	1872.496582
221.426437	11.0
231.656952	11.0
232.384232	11.0
299.090271	219.0
299.101959	69.0
299.188873	86.0
330.092285	11.0
333.852448	11.0
347.218811	90.0
375.28598	11.0
427.973114	11.0
446.999115	11.0
451.833618	11.0
461.391693	11.0
489.192261	922.0
489.219971	84.0
500.750946	11.0
515.357117	75.0
516.206055	21.0
517.355713	92.0
517.377136	49.0
519.343872	50.0
562.579102	11.0
580.027344	11.0
636.995789	11.0
679.461609	11.0
858.955383	11.0
923.483093	11.0
937.165283	11.0
938.37738	11.0
968.191162	11.0
973.496216	11.0
1068.117188	11.0
1134.095093	11.0
1181.769653	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216201
PEPMASS=360.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCC(=O)NCC(O)CC(=O)NCCC(=O)O
INCHI=InChI=1S/C15H29N5O5/c16-15(17)19-7-4-2-1-3-5-12(22)20-10-11(21)9-13(23)18-8-6-14(24)25/h11,21H,1-10H2,(H,18,23)(H,20,22)(H,24,25)(H4,16,17,19)
INCHIAUX=IFBKFXWWJPFRDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216201
SCANS=4718
41.039211	35.639313
43.029858	25.011436
43.055023	14.147512
44.013042	14.796496
53.038139	20.88484
54.034477	13.927164
55.018204	55.940502
55.05423	102.698296
56.049484	90.41555
57.035	13.263695
60.044426	56.49683
63.996437	12.144536
67.05452	36.633808
68.013832	107.93631
68.049438	33.075935
69.069695	89.209122
70.028625	21.790609
72.044769	53.704247
77.039314	31.748817
80.946602	13.320632
81.069725	64.504112
82.064949	51.796623
83.085106	138.949753
83.093437	14.619304
84.044708	484.374481
85.02906	24.372755
85.0392	297.305908
90.05481	283.090637
90.059654	25.43222
93.070374	133.375732
94.065582	21.534527
95.06176	60.593414
96.043961	239.105804
96.048485	30.390751
98.022263	15.293686
101.070885	20.871384
102.054924	359.401398
108.080826	144.747803
110.059578	21.197445
110.096764	267.621552
111.081619	44.708099
113.070457	19.756315
114.054848	631.401123
114.057983	36.263149
126.09214	20.334015
128.106934	143.324493
128.116409	25.416708
136.078201	26.230803
137.070511	19.499592
138.05481	164.472656
152.107742	32.704205
153.090225	12.570556
153.102264	220.652344
155.082153	92.234383
155.104233	10.715612
156.065338	448.767639
156.069687	26.283094
168.138657	16.858953
170.128403	16.190939
170.13652	19.280884
171.111923	14.887056
173.091568	117.863472
174.075989	678.000549
174.08725	19.356482
187.144104	13.720995
191.102692	152.335663
211.142929	51.036053
229.152664	26.812563
229.166885	192.449692
229.196671	10.507876
230.166626	22.770147
254.149887	38.411331
271.176819	20.491447
283.17868	22.748627
300.182495	28.22406
300.193237	37.5467
307.167633	18.351088
308.174591	24.807487
318.197021	16.169258
318.203766	29.06617
325.187744	330.144836
326.171295	50.552124
343.199524	48.747372
360.221405	45.010311
360.225189	428.073151
361.222046	89.628159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216202
PEPMASS=443.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Debio 0932 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cc2c(cc1Sc1nc3c(ccnc3N)n1CCNCC(C)(C)C)OCO2
INCHI=InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)
INCHIAUX=RVJIQAYFTOPTKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216202
SCANS=4719
43.054825	385.641724
44.050125	1404.51062
44.053925	146.559021
71.085373	566.565002
92.049164	89.532204
114.127563	1758.8396
136.075302	328.248352
149.047195	178.916306
153.077255	101.645195
164.070145	4355.726562
165.078262	16082.772461
165.086884	173.024414
165.093155	87.308617
165.216644	25.061319
166.380783	46.848438
167.038513	130.351715
181.017822	134.867722
241.107376	99.187042
330.102417	7038.107422
331.093903	205.150742
443.222076	1838.401123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216203
PEPMASS=282.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OFORNINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Nc1ccncc1)N1CCCCC1
INCHI=InChI=1S/C17H19N3O/c21-17(20-12-4-1-5-13-20)15-6-2-3-7-16(15)19-14-8-10-18-11-9-14/h2-3,6-11H,1,4-5,12-13H2,(H,18,19)
INCHIAUX=YMODINPJYNHPTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216203
SCANS=4720
50.015854	113.66037
51.022766	182.495224
52.017658	108.919792
52.031696	362.79718
65.03846	77.028351
66.034103	220.5896
69.070717	93.53302
77.038918	1818.613281
78.033447	976.693787
79.041962	26152.517578
79.052094	134.096466
79.475746	44.929237
79.707779	30.787716
79.803719	45.599056
86.096558	1099.489258
89.037521	176.226349
91.054665	87.806618
101.039467	78.108452
104.049995	122.740578
105.044479	243.363144
114.959686	53.801891
115.054459	18904.875
115.065796	180.330078
115.61647	40.537743
116.049934	2444.935791
117.052101	280.336731
121.039703	1880.692261
128.04924	1927.969849
128.062744	197.72168
129.043976	286.150848
130.029221	541.736206
140.048752	1126.503418
142.065063	8864.029297
143.059875	147.575424
144.044724	669.302368
145.038132	122.009453
152.049728	552.617981
162.052429	88.820679
167.059555	914.686462
168.067703	8396.260742
168.926941	48.358532
169.025894	19.669817
169.063812	248.46048
169.075729	18375.681641
169.087021	95.386772
169.106628	91.735855
169.345535	18.872652
169.764908	28.877377
170.037048	18.136799
170.059311	1238.737549
179.060287	511.662079
195.055161	345.834961
196.062759	2128.500488
196.984192	58.136799
197.009903	127.716957
197.023895	39.136799
197.041672	124.957588
197.070816	172645.921875
197.087799	5552.489258
197.189026	51.183937
197.283096	36.150974
197.346924	51.160423
197.363541	31.547194
197.478271	402.18866
197.486801	479.051849
197.798309	11.466982
197.909958	42.665092
197.997131	35.537743
198.038879	33.226238
198.047409	68.325455
198.190552	82.465416
198.391037	24.476431
198.470398	40.547192
198.919968	11.599055
199.910339	17.797165
282.160004	1825.460449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216204
PEPMASS=349.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROXATIDINE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
INCHIAUX=SMTZFNFIKUPEJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216204
SCANS=4721
41.039486	114.719574
43.018196	981.824219
55.053452	96.096321
56.049988	2665.574463
58.065132	2080.200928
77.037766	805.359131
79.018639	64.271965
79.054108	1099.782104
84.080902	3060.126953
86.023697	1897.045166
88.039612	1019.96582
91.053879	2309.762207
101.023796	1437.189453
105.06926	336.020721
107.04924	20708.064453
107.062172	115.747849
109.064987	96.011353
114.055138	8038.758301
116.056961	82.660065
116.070786	10491.701172
116.08709	137.145966
119.085602	3342.456787
132.057159	97.079323
147.080582	5116.15332
147.095825	146.628891
149.092972	77.467422
158.08139	3502.916504
164.106812	1182.458496
192.138855	504.481323
222.112289	14877.608398
222.358627	22.645889
307.206177	177.495834
349.212524	8147.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216205
PEPMASS=364.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
INCHI=InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
INCHIAUX=MXFWWQICDIZSOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216205
SCANS=4722
39.0242	198.908615
41.039589	209.420975
55.054512	2764.60083
56.049751	2910.27124
57.07019	3930.948975
57.178688	35.759865
74.060478	3487.376465
74.06517	186.656387
77.038628	2017.287354
77.049477	76.793137
79.055199	304.590485
80.013832	20.920559
80.050247	209.343277
81.070137	83.95578
82.064392	171.014267
83.085541	4859.296875
83.310661	15.39957
91.055016	244.771744
92.049553	1443.449829
93.033791	153.148148
93.056999	3032.884033
93.070465	171.539322
94.065163	9306.791992
94.076218	75.012192
98.096313	474.020752
100.112244	10202.912109
100.123245	136.950378
101.037956	23.184389
103.054001	1351.404541
106.065063	366.098206
106.070976	108.480057
108.044449	4592.283203
108.0811	175.691177
108.780327	26.405653
110.059906	1780.80542
118.065094	1127.531128
119.048004	116.885391
120.043777	337.93277
120.080658	3042.195312
122.060158	2760.222412
122.067337	96.725662
126.089272	52.267986
128.050201	874.605286
130.06514	498.977234
130.073624	74.427338
131.049744	419.841278
133.051971	446.157928
134.06044	594.856018
136.06337	265.417755
136.075729	2711.371338
136.087112	13.740079
145.07753	19.404034
146.060181	1769.951294
148.040283	267.361206
148.0755	3040.488281
153.066605	926.156677
162.053589	185.326935
165.065506	581.567322
166.089691	153.115646
174.054108	1895.259521
179.081482	2288.331299
181.098526	41.570908
183.113113	425.375488
191.081329	3514.28418
191.098175	29.143187
192.077454	15.140375
209.092056	6514.811035
209.154892	13.998678
210.114014	21.276745
210.859146	24.463253
226.118439	5486.577148
235.143494	988.580811
261.160126	2252.034912
273.160217	248.465149
290.185974	147.185715
291.172821	376.315308
308.009186	80.850151
308.198181	7793.248047
364.260132	257.788544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216206
PEPMASS=403.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216206
SCANS=4723
54.034695	315.751099
74.006348	290.605255
86.007111	228.247284
127.032501	612.337158
128.039902	941.744324
141.069946	336.435791
167.072189	3597.628174
168.080399	4834.246582
196.005844	14.052425
196.034851	22.872078
196.060379	130.079559
196.075089	39553.75
196.090683	215.145996
196.481934	53.042957
196.93045	16.082487
198.384933	25.587486
208.019577	692.648071
221.107147	100.424591
281.075256	149.14505
322.10022	148.988861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216207
PEPMASS=551.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=334998-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(Cc3cc4c(cc3)OCO4)C2)c1
INCHI=InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3
INCHIAUX=WPHXYKUPFJRJDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216207
SCANS=4724
51.023483	105.561058
68.049873	178.411179
77.039001	547.527039
79.054611	366.84024
80.049538	56.667645
80.064255	25.766823
87.09201	367.208496
91.055679	69.442879
94.024788	23.644171
99.080338	182.96376
100.084061	15.916914
105.033791	382.836609
107.049232	81.321358
113.07045	224.944763
121.06469	1506.195923
134.910843	11.054935
135.008636	20.804495
135.014282	16.910128
135.033295	38.217468
135.043945	41174.875
135.057968	425.298126
135.18927	15.213417
135.381851	16.106785
135.722244	13.764264
136.067245	15.643592
136.213852	12.975959
136.377029	20.171394
136.779007	12.391686
137.203339	11.408014
148.077225	37.211586
162.088791	47.836456
176.107895	68.415611
180.11171	147.980301
188.106537	88.786186
202.085724	3131.608643
203.117905	271.370087
205.134033	198.086166
206.137024	32.746227
214.085724	160.388641
215.091919	79.614342
222.131775	38.399475
231.113159	75.43235
236.155045	40.373508
236.164581	2002.296631
236.184341	16.255701
238.144577	10.743189
255.100647	66.432877
300.172058	325.310974
300.18988	32.014267
301.193207	140.871506
302.195496	75.001938
303.206329	377.085693
304.217072	42.522488
317.197479	118.172401
318.199829	38.611919
329.185791	22.9834
331.20285	64.103409
339.170319	99.23777
415.268433	128.541855
437.242676	99.95224
437.269928	25.668785
438.249176	50.971073
453.23703	19.334789
453.246704	93.920433
454.253418	67.598511
551.323486	1932.495605
552.366455	41.190399
553.33429	54.562492
553.349365	14.131872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216208
PEPMASS=315.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128104-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(n1ccnc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C18H16F2N2O/c1-13(22-11-10-21-12-22)18(23,14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15/h2-13,23H,1H3
INCHIAUX=QICRNCJSHVCVCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216208
SCANS=4725
42.035892	237.304489
55.017334	54.925205
68.037041	386.848236
69.030678	90.088966
69.044762	42488.714844
69.050529	154.663864
69.054703	500.682373
69.286171	104.503304
69.291397	76.066612
69.471581	10.520131
69.493233	12.689088
69.720627	16.180141
69.768257	34.879036
69.922348	19.57
70.041954	324.794983
75.023079	64.084534
77.038742	4503.557617
77.04512	171.173187
78.13797	30.755087
81.044685	109.241051
82.046158	108.286972
95.029053	1911.618408
95.060516	1187.699707
97.044647	615.531128
101.040001	121.603958
102.046066	283.551575
103.054001	26147.689453
103.06604	276.228149
104.137276	17.845217
105.045418	150.135834
105.070793	114.928444
109.043922	416.487671
113.038971	244.031281
121.044495	525.405945
123.02375	5461.469727
123.034973	965.373718
123.060349	24172.585938
123.073036	255.946228
123.083595	52.440407
123.090225	26.999022
123.850494	29.634539
124.198059	21.791695
124.264519	25.928177
133.045303	339.366943
151.055069	7376.589355
151.071442	119.864571
152.075378	16.268463
165.070633	111.242813
214.058624	52.032291
315.13382	151.817291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216209
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amineptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)
INCHIAUX=ONNOFKFOZAJDHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216209
SCANS=4726
65.038879	101.265793
91.054108	8676.491211
91.06765	95.618507
115.005722	42.079887
115.05407	30206.917969
115.064621	256.371185
115.703354	19.314379
115.724594	32.376202
115.944473	34.012001
116.045082	30.140884
116.066025	115.592941
116.076927	10.819718
116.285187	17.826059
128.061935	775.893982
141.070892	193.841187
142.073456	127.923309
152.060577	357.562622
165.069748	2121.676758
177.067383	140.033646
178.077118	12742.975586
178.092743	79.243027
179.688492	32.865135
191.086121	789.612
192.093994	444.888367
193.075638	22.421459
193.100861	53962.476562
193.117325	496.51889
193.203583	11.678223
193.503616	29.723171
193.932083	16.692949
193.980927	43.786285
194.114899	37.385269
194.209518	21.827494
194.279053	17.366459
194.515427	10.059497
194.530548	20.548031
194.543076	19.306137
194.558411	37.983429
195.103043	45.018955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216210
PEPMASS=289.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCNc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C20H20N2/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)13-16-22-19-11-14-21-15-12-19/h1-12,14-15,20H,13,16H2,(H,21,22)
INCHIAUX=KMZHYAUKFHLFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216210
SCANS=4727
25.834671	60.007141
41.369366	27.870243
44.050827	108.404091
52.031887	77.735367
54.033878	56.976124
62.662445	23.912392
65.037994	212.372192
67.04174	8102.168945
67.050644	32.632816
67.104683	12.36344
68.050133	69.384163
78.034348	437.469696
78.775894	12.867819
79.041603	2704.052979
89.733238	27.019499
91.054108	3803.588135
93.044807	307.159912
94.052643	28524.376953
94.065285	450.078369
94.310143	30.104591
94.334038	29.315958
94.33963	20.086916
94.640648	18.000355
94.906471	12.264832
95.022247	18.460785
95.042953	38.658489
95.048935	193.696976
95.059975	3774.781494
95.070412	118.827469
107.0597	725.819763
109.043869	12.422019
115.054245	876.82605
117.069496	397.920441
119.061531	41.920956
121.07605	14937.772461
121.087509	64.430717
122.077011	129.531433
122.916176	21.974363
152.061798	945.280212
152.07048	127.469902
152.084641	85.411278
165.069702	524.289734
166.077438	108.155975
167.084839	1124.892944
289.169983	19152.056641
289.185547	40.009518
289.191742	120.121872
290.19516	11.375671
290.328064	11.172174
290.907471	17.198662
291.178619	23.68107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216211
PEPMASS=419.923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Broxaldine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccccc1
INCHI=InChI=1S/C17H11Br2NO2/c1-10-7-8-12-13(18)9-14(19)16(15(12)20-10)22-17(21)11-5-3-2-4-6-11/h2-9H,1H3
INCHIAUX=IJTPLVAAROHGGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216211
SCANS=4728
27.653654	119.0
32.840183	139.0
40.859791	80.0
41.958366	55.0
42.047943	167.0
49.009666	131.0
50.015335	119.0
51.023579	758.0
51.031216	30.0
53.038708	119.0
55.245903	129.0
59.019325	118.0
63.806274	116.0
64.688751	76.0
68.610626	110.0
71.457397	56.0
73.094376	131.0
73.106461	111.0
74.494827	98.0
76.031769	110.0
76.935562	86.0
76.972763	138.0
77.014107	34.0
77.018242	98.0
77.030647	106.0
77.038841	56770.0
77.048943	642.0
77.112	56.0
77.29361	59.0
77.299545	61.0
77.39637	28.0
77.588547	36.0
77.690956	28.0
77.717262	41.0
77.722801	27.0
77.866875	32.0
77.875183	34.0
77.958366	28.0
77.977783	35.0
78.030495	34.0
78.047897	213.095016
78.101265	55.0
78.116539	52.0
78.219292	43.0
78.488998	36.0
79.976479	27.0
80.957047	146.0
81.036209	112.0
87.413223	65.0
88.289116	129.0
90.016747	83.0
95.048981	3673.673584
95.812866	29.0
96.145218	46.0
100.560738	74.0
102.008598	108.0
104.690964	131.0
104.919281	95.0
104.930542	70.0
105.004951	246.0
105.015831	133.0
105.033752	166867.0
105.045593	6766.0
105.101151	57.0
105.14946	47.0
105.331207	309.0
105.337212	294.806519
105.515366	28.0
105.526657	28.0
105.587746	73.41111
105.629944	52.0
105.653786	35.0
105.677971	60.0
105.715508	39.0
105.744583	36.0
105.7575	68.0
105.781731	28.0
105.801117	42.0
105.856049	42.0
105.865746	91.0
105.881905	38.0
105.940094	55.0
105.957878	34.0
106.0177	77.0
106.023163	63.0
106.054901	50.0
106.135399	37.0
106.287941	61.0
106.428856	25.0
106.542305	27.0
106.600677	51.0
106.81646	29.0
106.839188	29.0
107.196632	51.0
109.401489	38.0
109.490219	38.0
115.268845	54.0
117.24678	32.0
423.914612	44.0
963.442993	121.0
1031.706177	32.0
1278.325684	86.0
1285.332153	38.0
1287.016357	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216212
PEPMASS=464.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216212
SCANS=4729
60.055828	84.141502
79.02359	37.641838
84.043991	88.688614
86.033394	86.352913
97.009918	32.726646
99.026978	191.65979
105.070778	195.356537
111.025635	1287.882935
113.042564	60.774532
125.042465	990.600281
133.040115	33.792606
139.061264	1127.545044
143.086166	36.043301
147.030106	27.099798
149.071075	21.199125
151.059891	126.047073
163.052856	152.696777
163.058731	514.644409
165.077026	739.341858
169.043182	36.071056
173.083664	102.809883
176.068817	388.897522
177.077087	6670.799805
177.091293	65.095932
191.093781	430.06839
203.095016	142.570511
213.099564	152.305969
221.047867	40.671371
228.104202	56.744213
231.125778	89.378792
255.123444	723.53186
261.081482	52.547104
289.111847	10397.530273
291.108643	287.964203
317.106689	12831.21582
318.576202	27.338364
319.100281	210.444748
335.117676	1503.963989
418.140564	55.99511
418.152832	237.549286
464.159515	1358.05542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216213
PEPMASS=369.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carmoterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1
INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)
INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216213
SCANS=4730
39.02346	164.102646
41.039158	389.543915
41.615494	40.28109
43.01852	87.425461
65.038696	364.62265
77.038513	1163.592041
78.055069	57.716324
83.073479	35.173218
91.054054	10376.832031
91.062729	176.681671
91.663559	20.450619
92.067703	45.631504
93.069801	2214.282715
94.041161	330.830078
103.05394	52.730797
106.041527	214.034744
107.048935	69.588905
108.057205	524.852539
109.06443	1531.293091
115.05378	580.495728
117.07003	850.463074
119.048065	272.093658
119.061195	265.038727
119.086929	35.126575
121.038734	65.779236
121.064713	70646.359375
121.077759	724.293945
121.383247	51.261063
121.389847	62.088554
121.436073	12.111872
121.626999	24.055662
121.783562	12.412739
121.883713	32.444851
121.918655	30.158585
121.966072	10.872838
122.018997	20.789499
122.103783	16.157719
122.424316	30.027878
122.43177	20.131376
122.670959	21.525669
122.867607	16.743586
130.065094	123.820755
133.065628	81.270515
134.072372	1390.687134
142.064636	296.278381
147.080917	98.050049
149.080078	32.0285
149.096008	22806.583984
149.108383	62.303429
149.117096	32.581291
149.560455	29.578218
149.801727	24.885199
158.05983	514.791931
160.038376	34.210056
160.077698	54.816833
162.050446	53.629704
162.058441	35.183178
164.107147	382.916168
168.041565	178.980423
168.048157	59.170956
170.058167	63.626614
171.059219	10.212796
176.069931	146.293564
185.071014	64.025665
188.069809	866.609863
203.081467	676.539124
204.065399	87.673203
351.170837	193.999588
352.173676	64.114761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216214
PEPMASS=351.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carmoterol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2c3ccc(=O)[nH]c3c(O)cc2)cc1
INCHI=InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)
INCHIAUX=IHOXNOQMRZISPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216214
SCANS=4731
37.785583	11.0
49.796757	20.0
55.054619	140.0
58.946953	11.0
102.49617	11.0
109.690804	11.0
141.948059	11.0
192.626328	20.0
194.137726	12.0
203.204758	11.0
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215.908295	11.0
222.40918	11.0
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243.440247	11.0
247.960251	11.0
309.817261	11.0
349.376282	11.0
358.464722	11.0
372.928619	11.0
418.820709	11.0
433.187317	20.0
434.928101	11.0
478.084229	11.0
494.584442	11.0
645.762329	11.0
670.500549	11.0
718.085693	11.0
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744.228455	11.0
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1051.535767	11.0
1052.228516	11.0
1064.61438	11.0
1084.756226	11.0
1195.801758	11.0
1267.427002	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216215
PEPMASS=453.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR 200765A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216215
SCANS=4732
33.19426	87.850204
39.023079	398.738434
41.039085	1264.031128
42.034279	752.24115
43.017864	143.684235
43.054649	787.960938
44.050365	218.892242
45.033928	251.417709
53.038555	372.379211
55.054394	1382.561279
56.049244	226.737976
58.065269	407.576172
68.049774	66.871422
69.033783	12819.329102
69.043228	142.235535
70.029045	22780.25
70.037964	386.074707
70.046906	16.851688
70.065117	502.289581
70.599121	16.69413
71.049187	2530.725586
71.069931	72.58416
72.045174	273.025543
73.065102	3926.374512
73.123161	19.293175
80.048126	54.732887
81.03344	287.608154
83.049797	331.355133
84.080284	57.914169
86.060127	4192.079102
88.075447	4540.492188
89.061913	66.064171
92.048698	122.762321
96.080811	104.06208
99.044518	4408.379395
100.075356	3436.651367
105.044472	47.505043
108.081551	118.641579
112.075378	122.98584
113.721054	24.458988
114.054817	21311.978516
114.068558	229.875031
114.091148	72.230576
114.365112	21.619278
116.07132	416.671875
116.154419	28.487671
119.060806	992.210144
128.107117	183.114761
140.10585	492.250275
156.1017	1914.548218
158.116348	282.496277
168.100861	274.316223
185.88353	73.887505
185.936707	22.467514
185.960266	48.459827
185.98967	82.925056
186.023499	39.23222
186.047729	107.973129
186.071594	131.808212
186.094849	54.411358
186.112411	146209.578125
186.128693	3733.921143
186.210938	14.475614
186.242203	15.10447
186.252548	18.734613
186.338287	31.921867
186.399582	21.652182
186.507996	214.925598
186.516174	341.380737
186.768585	46.660473
186.840607	51.401718
186.850159	27.491144
186.866837	23.159903
186.934692	69.103409
186.948044	18.224859
186.977219	17.262814
187.01236	51.275261
187.095078	13.335415
187.101776	72.521835
187.155136	12.803564
187.215134	33.754124
187.331589	41.426922
187.351852	18.820574
187.368286	19.512991
187.467194	26.237494
187.513763	47.059238
187.548187	20.305119
187.604111	10.335491
187.695267	14.721499
187.703445	18.901554
187.739258	25.499048
188.248077	41.454418
188.399979	12.022616
252.095215	60.543533
253.098877	39.154839
266.079224	61.724224
268.088501	2375.414062
336.118622	51.150482
337.146027	1184.440552
366.122772	232.561722
453.193298	2397.077637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216216
PEPMASS=475.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR 200765A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)OC1
INCHI=InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
INCHIAUX=YEQUJOKCSZTBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216216
SCANS=4733
186.113037	93.415901
475.173889	1918.731201
476.176056	36.762413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216217
PEPMASS=288.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plasmocid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1c2ncccc2cc(OC)c1
INCHI=InChI=1S/C17H25N3O/c1-4-20(5-2)11-7-10-18-16-13-15(21-3)12-14-8-6-9-19-17(14)16/h6,8-9,12-13,18H,4-5,7,10-11H2,1-3H3
INCHIAUX=WIPRQKODGRKUEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216217
SCANS=4734
56.050159	67.551636
58.065132	1359.288452
67.05381	51.214302
79.055923	29.170292
86.096542	11182.091797
86.107559	177.125397
114.128044	2947.756348
114.13456	94.119141
117.057968	125.188248
130.065338	114.027428
144.068054	2429.416992
144.078354	167.341721
145.084671	75.57621
157.077209	47.198677
160.075592	120.639725
172.062317	863.515991
174.078857	1939.341431
174.086914	74.062271
185.069183	62.572952
186.07872	107.366211
187.086227	6284.688965
187.104034	77.004135
188.080399	64.582977
215.117722	2751.670654
288.207977	38.132133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216218
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linsitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC(c2nc(-c3cc4c(cc3)ccc(-c3ccccc3)n4)c3c(N)nccn23)C1
INCHI=InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)
INCHIAUX=PKCDDUHJAFVJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216218
SCANS=4735
77.039185	67.054665
79.054787	113.978073
81.056	52.707176
94.064743	110.436638
96.080551	50.527481
108.079315	88.557159
174.099686	49.04591
205.089783	46.293205
294.10379	47.688175
309.116028	175.983475
311.121002	71.779343
311.130249	378.847504
325.128448	53.440411
336.126526	43.333553
349.146393	83.111702
360.149994	123.934944
362.139343	126.837616
362.164337	280.629181
364.156677	1290.180542
365.152679	88.921799
372.139496	49.633884
373.141388	88.849983
375.161407	218.690186
386.15744	38.237507
386.165985	56.21965
387.156647	359.507416
387.16217	343.465088
388.162903	430.526123
402.171936	83.817543
404.187073	6398.083008
405.442444	11.651276
422.197144	1445.5802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216219
PEPMASS=384.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pantoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
INCHI=InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
INCHIAUX=IQPSEEYGBUAQFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216219
SCANS=4736
51.011658	40.348854
62.98967	147.089462
65.03862	95.231903
67.019089	45.157951
67.04213	151.241486
67.055229	38.906834
68.013496	94.893661
68.049774	85.618248
69.03302	200.429947
78.033363	180.818512
79.042145	103.854446
80.050064	179.120834
81.056221	59.199699
82.066139	117.920654
83.049141	85.192101
92.05014	1506.428101
93.052322	100.856918
93.057549	1938.105469
94.030045	35.895809
96.046371	114.344101
106.065178	1021.265442
107.036583	255.928009
107.07309	6743.531738
107.081207	91.370285
108.044136	486.690186
110.006516	145.623764
110.060493	1847.868652
111.014183	112.034882
112.020462	106.402054
121.053123	285.031769
122.060043	1818.730835
123.060364	139.937363
124.0401	202.385162
124.075882	412.120483
125.048035	94.039413
135.055328	232.416168
136.039185	4906.099609
136.048721	31.191671
136.054916	95.09182
136.876373	41.196781
138.001831	137.55777
138.045959	86.490082
138.054886	48761.746094
138.067993	394.26355
138.175903	34.695023
138.477814	20.945744
138.754349	14.286972
138.807587	18.996382
138.902206	33.267414
138.975235	20.441074
138.997849	14.23883
139.007523	967.719604
139.181625	15.312226
139.911209	47.979416
150.054138	81.250618
152.015198	56.847969
152.07016	3647.251709
152.769989	22.867414
154.049438	110.365784
156.010147	195.908173
165.010788	232.251495
166.048706	68.416977
167.003693	775.933472
168.065445	690.646118
170.02681	72.659027
170.081635	343.768188
182.026169	688.974304
185.012634	180.446533
185.051422	467.592468
200.037445	7843.885742
200.056107	64.040977
201.051773	21.18495
215.005524	297.295532
366.070496	136.205704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216220
PEPMASS=432.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216220
SCANS=4737
211.028427	30.935162
226.083893	43.262074
228.032898	293.475403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216221
PEPMASS=410.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216221
SCANS=4738
44.979904	171.064178
71.990303	1897.052124
71.995598	77.37989
72.003159	132.508804
73.98513	76.091278
77.038879	133.926285
91.053566	258.814819
103.05426	804.689636
104.04882	32.486477
105.068947	123.543602
116.049805	189.90239
117.056572	615.384766
118.636902	13.57854
120.044144	78.790794
121.011246	157.953217
130.065033	19149.212891
130.076431	204.029602
130.085663	35.033043
130.158813	12.10438
131.082123	46.696041
131.193268	29.123259
134.059555	139.43187
144.079849	41.81443
146.05809	15.073395
148.019485	115.915199
148.076355	79.380981
149.027435	104.72821
156.067673	143.943817
157.075668	856.567932
159.090103	424.886932
162.036926	1536.464966
162.055161	71.588455
163.060379	118.441055
174.024384	735.701416
176.069733	142.905182
188.92688	33.045094
189.047729	18604.652344
189.060822	81.55616
189.065735	79.525276
189.294052	29.354586
189.927612	10.609355
189.963913	27.641314
190.476257	35.88089
191.043335	417.53833
191.050476	69.125916
204.099869	71.080017
207.058151	25299.222656
207.074066	128.87352
207.90274	34.524609
208.049942	109.712013
209.054413	730.988525
217.082779	129.062088
219.059219	56.320309
247.088867	52.50914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216222
PEPMASS=372.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-364735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2
INCHI=InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)
INCHIAUX=QWLNINWUBHHOLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216222
SCANS=4739
44.050045	36.853748
62.059879	61.434986
79.291489	11.495208
81.069817	15.059275
83.030022	149.743561
92.050644	21.501591
94.063721	24.835676
105.043991	23.702595
106.05352	34.635792
109.013565	18.903152
109.044685	4975.318848
109.056534	43.511009
119.060005	101.773094
132.069061	33.686977
133.04306	25.682333
147.055954	44.340385
147.068192	20.770641
159.061325	81.160591
160.066101	15.544133
166.065277	32.247169
171.051941	24.667538
172.052063	25.709263
174.068634	25.054371
175.077011	28.162374
185.062225	88.903419
186.071213	163.448792
187.050156	28.67482
187.079803	46.704357
188.084991	41.688393
198.073883	19.080404
204.080154	28.168104
215.096985	68.4319
216.101913	29.209856
225.079193	21.425512
227.025513	10.967689
243.091949	32.141926
310.097778	125.729996
310.104828	26.787291
310.60202	21.126347
311.068817	78.233421
311.082672	18469.794922
311.100739	180.549683
311.10791	22.289663
311.918121	17.900442
312.07547	56.256611
312.108551	50.595951
312.402283	18.055279
354.12085	41.922195
354.127655	228.920807
355.126709	28.411453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216225
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216225
SCANS=4742
55.017708	132.045197
55.02956	1471.80603
56.050537	80.827728
58.028812	757.081543
112.050545	9814.338867
112.063103	107.068398
115.001404	61.570797
142.009872	296.969086
150.017365	71.3825
163.025635	58.369686
260.039185	54.741364
295.010254	84.856857
315.014648	4137.945312
315.03006	217.581131
317.010895	904.288574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216226
PEPMASS=410.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3
INCHIAUX=QDGIAPPCJRFVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216226
SCANS=4743
31.122663	30.692854
42.034782	243.143448
44.049702	1290.41394
44.056179	39.236519
56.049824	245.748962
57.057587	1190.56604
58.065556	623.079834
59.080574	62.271156
67.05452	56.693287
70.065208	2596.446777
84.080681	1611.59729
84.091049	15.347456
97.08847	50.211868
97.441818	59.117638
98.07901	60.485012
98.096497	36945.132812
98.108253	302.850403
98.391212	16.041248
98.766518	12.578795
99.072517	22.285234
99.084137	10.589509
99.114182	87.761108
99.124161	15.535615
99.171707	10.404037
99.705795	13.171602
99.763199	10.205494
100.074982	119.262413
100.950134	12.37683
114.092285	276.447632
116.112724	85.15049
116.118584	42.224224
144.101395	256.363129
172.095428	269.852051
283.098755	70.930626
410.090912	1697.766724
412.088409	475.160919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216227
PEPMASS=303.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gemcabene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O
INCHI=InChI=1S/C16H30O5/c1-15(2,13(17)18)9-5-7-11-21-12-8-6-10-16(3,4)14(19)20/h5-12H2,1-4H3,(H,17,18)(H,19,20)
INCHIAUX=SDMBRCRVFFHJKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216227
SCANS=4744
23.874277	11.0
30.699926	11.0
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143.37941	40.0
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172.161285	11.0
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188.041443	11.0
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227.180023	76.0
258.022339	11.0
289.75119	11.0
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418.139587	11.0
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533.114136	11.0
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577.79071	12.0
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684.678772	11.0
696.466492	11.0
703.580811	11.0
726.646423	11.0
754.443665	11.0
787.868164	11.0
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825.840149	11.0
874.190247	11.0
922.903992	11.0
959.347412	11.0
969.160095	11.0
1109.790771	11.0
1133.460693	11.0
1168.628174	11.0
1199.062622	20.0
1222.562622	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216228
PEPMASS=566.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216228
SCANS=4745
22.576099	59.543499
43.020153	95.255829
51.02256	101.281975
55.054405	674.661804
56.050274	167.595795
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65.038307	877.560059
69.881172	103.342819
77.039307	72.845932
79.053993	577.946655
82.06591	119.767479
83.04921	731.804504
83.064667	103.950546
84.05201	167.494034
84.0811	1248.821045
90.981529	93.177368
91.014481	74.389435
91.023483	182.7061
91.034943	168.213333
91.044708	361.145691
91.054787	296209.28125
91.065712	16194.426758
91.109329	27.078455
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91.337112	912.010315
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91.529572	22.895391
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91.602791	38.052303
91.632004	46.028999
91.685486	17.639566
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91.866463	14.947696
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92.134842	109.368973
92.174469	52.540649
92.55722	30.386585
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100.076233	190.081299
101.059662	2084.060791
101.069656	102.947693
103.053123	342.028992
105.070312	645.063171
107.048615	2210.62793
112.076057	584.239075
115.054359	168.136459
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118.08622	36.122219
119.048828	537.673706
119.0867	480.455383
121.064522	2468.655762
129.070374	328.34256
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133.06459	1921.777832
135.043976	19647.085938
135.055191	255.287674
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148.074753	91.206367
152.070343	90.898239
153.068985	401.514496
164.07074	1408.09729
165.073288	183.51329
167.085449	633.596985
178.0858	506.355072
180.095901	378.304749
193.101883	319.494049
195.117096	92183.40625
195.133316	1285.655396
195.226257	26.5145
195.523071	128.549194
195.531937	150.828323
195.992889	40.610569
196.009827	37.537804
196.031845	36.334282
196.438873	39.002846
196.781479	20.331436
196.797852	17.203522
207.116577	642.804504
210.096313	85.125069
221.133347	295.881989
222.130798	97.270592
223.111618	319.865845
232.095947	127.962463
234.109741	123.848778
235.12146	437.267212
250.108398	602.933411
252.124252	879.127258
253.12619	94.360435
264.123322	15044.464844
264.141388	136.494034
270.113312	138.331436
278.139465	65.023308
315.172668	269.806946
324.198914	87.13076
370.164825	6049.309082
466.231781	51.306503
566.290344	4165.82666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216229
PEPMASS=588.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinaciguat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
INCHIAUX=WPYWMXNXEZFMAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216229
SCANS=4746
26.954447	11.0
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1087.137085	11.0
1144.188232	11.0
1161.016479	11.0
1254.109741	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216230
PEPMASS=559.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216230
SCANS=4747
94.02639	137.924072
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150.090164	166.436569
233.127213	79.580437
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461.125153	635.176819
496.242126	150.030716
532.189087	233.209213
559.19928	15961.296875
560.284058	62.467808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216231
PEPMASS=537.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Edonentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(NS(=O)(=O)c2ccccc2-c2c(CN(C)C(=O)CC(C)(C)C)cc(-c3ncco3)cc2)no1
INCHI=InChI=1S/C28H32N4O5S/c1-18-19(2)37-30-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15H,16-17H2,1-6H3,(H,30,31)
INCHIAUX=ORJRYNKVKJAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216231
SCANS=4748
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1266.062988	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216232
PEPMASS=427.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216232
SCANS=4749
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93.044456	2681.388184
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118.040359	3961.531006
119.047791	5227.07959
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121.105103	45.671074
123.035454	584.546204
133.044586	3220.310791
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187.066101	9707.083008
214.077393	55598.546875
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231.059875	56.296597
239.073044	4166.528809
240.055176	312.867249
257.083221	1005.444336
258.067505	597.79718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216233
PEPMASS=354.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216233
SCANS=4750
62.600117	11.0
85.217216	11.0
122.117668	11.0
182.042404	11.0
250.459503	11.0
287.98941	21.0
329.299774	11.0
344.251923	11.0
441.582916	12.0
480.339691	11.0
495.534973	11.0
496.990479	11.0
533.070618	11.0
550.707214	11.0
554.251221	11.0
734.84906	11.0
753.287903	11.0
1227.97229	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216234
PEPMASS=372.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216234
SCANS=4751
31.66375	81.0
50.014225	96.0
50.606876	79.0
50.878746	54.0
51.023365	176.0
57.783081	97.0
60.435814	103.0
68.013	212.0
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74.016022	323.0
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102.048264	100.0
103.517937	120.0
104.049377	451.210541
105.0448	94.0
106.037109	123.0
108.002647	444.0
109.011147	797.0
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110.999214	12220.0
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111.02063	38.0
111.027252	143.0
111.156372	39.0
112.997032	2091.0
121.011131	47.0
126.011139	161.0
129.009491	1424.0
129.019577	58.0
133.009949	200.0
133.498123	73.0
134.021255	141.0
137.001358	94.0
137.014221	88.0
137.09697	95.0
138.01062	194.0
139.005936	5310.004395
139.018463	126.0
139.932465	43.0
140.025375	126.0
141.002701	629.0
141.056885	92.0
142.971619	1561.653198
144.045929	84.0
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145.042923	71.0
148.020172	101.0
151.006424	51.0
151.053085	202.0
152.065933	76.0
152.996002	186.0
177.019302	134.0
178.063568	793.0
179.003723	88.0
179.016327	92.0
193.652222	75.0
201.047226	224.0
214.024628	50.0
214.040955	34569.109375
214.061386	111.0
214.155609	52.0
214.351028	42.0
214.983612	85.0
215.290237	35.0
215.389343	45.0
215.46312	37.0
215.889832	44.0
216.038956	5211.939941
216.053116	247.0
216.076797	134.0
216.247681	59.0
216.973511	59.0
222.854446	54.0
229.049088	225.0
231.050323	111.0
246.012833	570.0
248.323944	68.0
251.004288	97.0
297.185089	113.0
312.996246	100.0
313.020233	13498.0
313.031982	301.0
313.042603	110.0
313.688507	81.0
314.010468	392.545898
314.058594	66.0
314.986115	43.0
315.033508	71.0
315.552216	40.0
317.021454	46.0
328.052643	97.0
329.071808	77.0
330.28949	58.0
354.009338	65.0
354.031494	268.680847
354.047333	8015.599609
354.077087	83.0
355.026611	47.0
356.656097	48.0
365.111542	123.0
392.11026	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216235
PEPMASS=516.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216235
SCANS=4752
43.018322	79.39521
91.053078	113.970703
105.069229	129.667221
105.074348	60.448101
121.06337	228.20343
121.101822	41.549171
131.085922	144.135056
133.102768	56.038025
135.080856	51.177952
135.980484	22.573191
148.090057	190.405136
159.08107	63.629276
163.110443	273.693054
176.082687	89.041763
191.106339	5088.379395
191.116974	58.006176
191.123611	34.200531
192.385529	26.366816
298.085663	29.09375
299.09375	537.913086
435.180359	41.627106
489.192871	1642.107544
516.201843	553.525024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216236
PEPMASS=494.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163184 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(C#N)(Cn2cccn2)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H31N5O3S/c1-25(2,3)20-8-7-18(13-21(20)34-5)24(32)31-22(23-28-10-12-35-23)19(15-33-4)14-26(31,16-27)17-30-11-6-9-29-30/h6-13,19,22H,14-15,17H2,1-5H3
INCHIAUX=PMTAPPFWZKPDLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216236
SCANS=4753
39.024143	116.567474
41.039162	94.630821
43.018616	260.253082
43.054279	33.316681
45.033661	127.678574
55.016865	80.693359
55.054527	358.044312
57.034569	145.249222
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80.048943	375.408722
83.08493	91.823013
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91.054207	4160.365723
91.063133	91.6922
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94.040878	55.598747
94.06543	624.08313
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124.076065	743.498657
128.061203	93.892914
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191.753647	37.709412
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192.231537	13.516092
192.348022	20.160313
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192.556366	33.532097
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209.072128	65.929016
219.059067	65.260475
245.085373	1600.119751
277.112	4407.134766
355.150177	705.047852
426.183289	169.842545
427.190582	64.89138
435.180359	64.313576
462.197723	80.323929
493.310364	67.87767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216237
PEPMASS=459.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=astemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216237
SCANS=4754
42.034229	53.485767
44.049561	64.425934
51.022839	42.214649
55.053265	74.917175
56.049412	66.684669
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103.054626	808.661926
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105.069893	6639.033203
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107.048676	56.691162
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134.071793	104.805756
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135.7827	30.140068
135.956604	10.689812
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137.133759	23.850098
144.055862	36.489235
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146.069885	88.397835
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216.126892	30.951269
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218.153687	10824.867188
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219.163376	11.960083
219.294891	14.951748
229.144455	524.978943
242.109833	313.956207
280.123016	25.411543
308.156555	2052.292969
459.255219	3392.884033
459.292419	14.246109
460.265076	102.89592
460.299438	26.881298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216238
PEPMASS=529.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=152191-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1
INCHI=InChI=1S/C27H33BrN2O4/c28-26-21-18-22(26)20-23(27(26)33-12-13-34-27)19(21)25(18,20)24(31)29-8-5-11-32-17-7-4-6-16(14-17)15-30-9-2-1-3-10-30/h4,6-7,14,18-23H,1-3,5,8-13,15H2,(H,29,31)
INCHIAUX=UFXPVXIUMFFFED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216238
SCANS=4755
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221.09729	167.767334
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280.980774	454.366394
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286.100647	141.365311
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303.125305	516.805542
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338.039154	547.513062
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377.221222	434.115356
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446.079865	160.378952
449.241241	1490.499146
457.153748	145.879959
485.150269	290.27243
529.169556	17592.398438
530.202637	219.095276
531.167358	10535.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216239
PEPMASS=288.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=procyclidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216239
SCANS=4756
32.898788	22.468269
39.022961	204.522552
42.034088	2287.538818
42.58189	12.26116
55.054501	3026.615479
56.049648	1051.615601
57.069599	74.388168
65.038193	89.996101
67.054703	657.632202
70.065918	88.355347
72.080788	45.343475
77.038849	85.49128
79.053978	742.259521
81.070732	298.073456
82.065521	374.525513
83.974197	64.008255
83.982353	36.757435
84.018524	60.36697
84.069176	103.955383
84.080688	99138.40625
84.091736	1933.689087
84.098175	56.10516
84.16494	13.260015
84.346779	187.284912
84.351845	122.789276
84.47049	16.428013
84.582001	22.025076
84.606819	12.616096
84.62101	20.274412
84.65226	17.53194
84.714096	24.345755
84.73735	40.079735
84.797859	17.440586
84.83358	25.185629
84.952965	28.922756
85.168671	13.079194
85.876472	15.72251
91.053925	1749.663818
95.085442	499.622131
105.069984	275.148956
107.050087	162.809845
117.069717	973.215942
121.101089	71.960686
129.07045	187.176392
130.074203	45.883995
143.083435	125.556313
143.090836	48.596027
270.22348	408.639893
271.22522	67.45507
288.232666	265.174622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216240
PEPMASS=474.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltobulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
INCHI=InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)
INCHIAUX=CNTMOLDWXSVYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216240
SCANS=4757
43.018127	82.569023
46.029228	140.470688
55.054401	228.481491
56.049595	467.277283
67.05378	233.427078
72.081818	147.65004
84.080605	953.226807
85.064796	624.49939
86.096504	2240.493164
91.05397	1320.294067
93.068726	75.62207
95.085945	1224.947754
99.056137	385.562317
114.09211	575.74408
115.054024	52.773819
116.063347	124.405769
119.085548	1557.448364
123.079964	615.733826
129.070038	411.078125
131.085449	3818.859619
131.094696	118.791954
132.080032	53.738255
141.09021	263.270782
142.0849	111.54425
145.133652	138.034805
146.095871	373.336334
146.10318	146.549622
147.104324	2252.046875
156.125626	344.505585
157.133682	152.547867
162.017715	23.008293
162.064606	65.132942
162.095428	17.292543
162.109116	196.646927
162.127426	75474.34375
162.142807	519.291626
162.159698	16.252937
162.332703	54.627094
162.496902	35.046009
162.504578	29.598738
162.808105	19.320873
162.884232	21.077631
162.956131	33.841091
163.027206	18.046169
163.191818	28.719723
163.403107	19.078156
163.452393	24.724762
163.472427	20.95126
163.611954	36.11171
163.73053	20.082989
163.782288	22.201075
163.901398	19.340256
164.071915	31.57555
164.207077	19.244299
164.222214	25.764023
164.27359	23.750708
165.286407	11.188443
165.354416	37.478565
172.133194	601.272217
185.129135	579.347229
275.211578	2409.956055
303.209229	513.103699
334.249207	199.197693
474.343903	45.806187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216241
PEPMASS=296.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pitolisant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1
INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216241
SCANS=4758
41.025646	42.430096
41.038692	280.030579
42.034588	345.442749
44.049629	637.604065
53.039642	127.046829
55.05431	2796.060303
55.062717	88.948631
56.049225	540.105103
59.048927	71.041351
61.465206	25.302963
65.039597	105.069931
67.055229	145.0737
67.060135	74.375038
69.07	1255.531616
70.065247	3905.266113
70.071251	57.794926
70.076683	57.288712
72.081017	95.174561
82.065224	66.765617
83.072914	256.637634
84.080849	1351.169922
84.090668	81.134872
86.095665	240.35202
89.038162	315.071228
96.080864	515.456177
98.053497	43.264786
98.07592	23.374544
98.096359	39617.941406
98.108826	307.80249
98.382721	39.354057
98.388947	13.53403
98.62178	28.891283
98.842567	23.842089
98.876266	14.765956
99.001244	46.200737
99.141693	25.585384
99.355499	13.631808
99.703674	24.79402
110.094086	34.945152
115.055496	77.77417
117.068115	57.428795
124.112198	61.016239
125.015114	9080.352539
125.028442	99.204803
126.127861	8908.5625
126.13958	18.072861
127.012459	508.722198
127.017715	31.591887
139.029495	25.187525
144.139206	13.70792
151.03067	83.633804
153.047607	413.881134
155.044189	25.584906
294.161407	47.860687
296.161896	52.678802
296.177917	11629.764648
297.198608	87.737198
297.438446	11.377623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216242
PEPMASS=430.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azalanstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
INCHI=InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2
INCHIAUX=VYNIUBZKEWJOJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216242
SCANS=4759
69.044533	785.928467
80.050644	140.621704
81.044518	192.537308
82.052704	394.44339
93.058464	102.30304
94.064842	929.766357
95.052071	45.560368
100.052483	558.122375
124.021454	6887.730957
124.031281	183.931885
124.910347	25.136608
125.014984	342.608246
130.064957	53.622112
131.072769	821.781189
138.037399	857.884583
139.031036	111.466011
164.05249	414.656158
167.082306	122.358284
168.225388	16.879526
182.063339	45.9384
249.076721	408.832458
430.13504	2154.936279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216243
PEPMASS=347.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3
INCHIAUX=CXDWHYOBSJTRJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216243
SCANS=4760
55.017757	60.847557
55.055122	36.925694
57.035938	13.977551
65.038246	111.366226
67.054459	199.333969
69.069992	175.995636
71.049149	45.689514
77.037903	62.514065
79.054535	302.268585
81.03334	39.836052
81.070114	355.060333
83.049492	142.27417
91.053749	109.142204
93.069374	216.642212
95.048546	36.618038
95.086212	43.342876
97.065193	3611.92627
97.072792	92.45607
99.044052	65.955307
105.070244	171.539398
109.064445	1787.92749
109.070038	80.657097
109.077026	108.678741
117.06797	43.04792
119.084656	88.951363
121.064392	97.09613
123.080154	219.881744
128.062149	24.030914
131.08667	42.240795
133.063065	42.680275
133.102249	87.799156
135.079437	19.079111
142.078674	77.825691
147.117813	42.631104
157.102234	66.152672
159.115662	69.31163
169.101517	64.74073
173.097244	33.953186
177.127518	41.477711
183.114853	46.455299
185.131607	143.681183
187.149063	60.361267
201.124634	31.78801
203.141922	18.944588
209.131592	23.42277
211.148987	71.786682
213.126144	63.573944
213.163956	36.018955
215.144302	60.391106
227.178543	40.623158
251.181595	37.173428
269.191711	168.904343
293.190125	64.694962
311.200104	101.361809
347.220215	92.014763
347.226013	21.556692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216244
PEPMASS=353.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triflupromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216244
SCANS=4761
42.033695	617.494385
44.050308	184.682709
56.050053	305.36087
58.035511	10.622878
58.064957	35180.382812
58.073757	279.173889
58.285702	46.023525
58.460773	19.691484
58.727207	12.23146
71.072701	446.586395
84.080536	62.024044
86.096184	17183.875
86.106537	172.902573
106.064789	141.979736
115.053276	35.228531
117.06694	129.502609
127.037933	57.836353
148.034439	38.249516
168.087738	25.558956
212.04567	81.166748
230.078796	117.516808
248.068665	828.512024
260.034515	112.537529
262.050323	729.262878
267.033936	159.770859
275.083038	22.215057
275.090851	53.963379
280.040741	4405.689941
281.052643	52.777733
282.034668	51.220684
308.072723	929.55127
308.087769	55.285809
313.109222	30.607431
353.130341	1284.871948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216245
PEPMASS=381.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coumetarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
INCHIAUX=BUCJFFQZPGTGPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216245
SCANS=4762
65.040886	54.737534
77.039223	52.85965
79.052521	36.892277
89.037407	57.456673
91.055206	91.556961
93.033424	145.83049
95.048988	44.305641
103.054665	98.904388
111.045471	49.532574
115.054268	1687.997925
115.059875	105.575439
119.049812	48.407612
121.02832	1466.101196
128.061676	35.201397
131.048721	411.93103
133.026627	55.902542
143.048782	884.644409
159.043701	154.032623
163.038864	1565.372192
175.039841	28.720299
187.039154	1664.044922
187.052261	24.936068
201.055328	82.76622
219.06572	401.148865
225.079971	51.567444
349.07019	50.698921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216246
PEPMASS=455.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3
INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216246
SCANS=4763
33.111233	113.0
38.015255	87.0
39.02314	101.0
41.038219	88.0
44.050602	124.0
55.05407	604.0
56.049419	596.0
57.069599	78.0
67.042336	63.0
68.968231	89.0
69.056953	113.0
69.070007	64.0
70.06559	251.0
72.28228	72.0
77.038406	585.493286
79.053665	876.0
81.055321	143.0
82.065102	1503.0
82.071045	213.0
84.080322	718.0
88.548325	95.0
91.054092	3742.931885
91.05867	417.068176
93.069633	3100.0
93.077515	158.0
94.06591	286.0
95.052681	117.0
96.080956	1249.397949
97.06765	117.0
97.076935	291.0
98.096626	327.0
98.507385	60.0
99.836838	96.0
103.055054	280.0
104.048424	129.0
104.213501	77.0
105.069786	15609.0
107.048317	486.549988
107.084801	1047.144653
109.06588	73.0
109.658813	65.0
110.097244	209.0
115.054886	462.0
117.069351	670.0
118.078331	810.276001
118.091026	158.0
119.062454	89.0
121.064377	3732.820068
121.10154	190.0
122.076935	88.0
128.058945	130.0
128.064285	82.0
129.070465	144.0
131.085266	826.0
131.101807	121.0
132.081924	67.0
132.745193	106.0
133.040314	151.0
133.101624	17567.013672
133.112366	354.0
133.121841	84.0
133.187088	114.0
133.669662	94.0
133.882202	59.0
134.056717	59.0
135.079483	804.0
135.11702	700.405273
141.889099	93.0
145.100586	86.0
148.076492	98.0
149.091141	86.0
149.194717	85.0
151.112427	1402.416626
152.062683	383.618774
152.109436	113.0
155.08754	120.0
158.529266	135.0
161.106506	1496.860107
161.118408	100.0
161.168243	87.0
163.055969	93.0
163.100098	107.0
163.111893	30868.205078
163.126007	187.790802
163.589874	62.0
165.068283	145.0
166.074097	129.0
166.084213	97.0
167.085312	7385.658691
167.101852	110.0
174.125748	98.0
178.121384	138.0
181.095535	107.0
181.101868	86.0
182.096619	85.0
202.166168	120.0
205.097656	107.0
206.102066	134.0
220.115952	82.0
221.11673	84.0
248.144577	180.0
258.188782	151.0
259.194855	117.0
268.170349	252.0
273.195129	70.0
274.160217	172.0
275.212402	525.0
276.159943	105.0
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323.209747	63.0
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356.200317	72.0
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455.305664	20387.589844
456.337708	71.720337
457.285675	64.0
817.235962	83.0
1281.855103	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216247
PEPMASS=467.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162192 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VXJBCDNRWKMNNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216247
SCANS=4764
70.039726	443.525116
70.050034	31.296614
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121.0457	132.351227
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258.07254	314.11618
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284.08783	66.949371
354.09082	34.08083
378.112701	76.557526
398.117889	2247.7146
447.146149	214.010208
467.150238	1557.57251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216248
PEPMASS=477.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone valerate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
INCHIAUX=SNHRLVCMMWUAJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216248
SCANS=4765
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250.112289	130.0
250.130264	265.0
251.141327	271.0
253.163513	240.006332
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265.158112	127.0
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277.158295	950.02948
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305.149719	104.0
307.169708	331.0
319.167267	565.0
324.181793	106.0
337.17923	382.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216249
PEPMASS=505.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1
INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)
INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216249
SCANS=4766
80.048088	91.252617
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506.016724	120.108994
507.985046	20407.482422
508.641235	43.491055
509.398315	54.683147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216250
PEPMASS=328.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLESTOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F
INCHI=InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)
INCHIAUX=ZPLOQFLCMVIWRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216250
SCANS=4767
42.034576	148.979843
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268.135742	1203.734009
285.159454	228.189545
311.140076	546.642029
328.167114	100.657509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216253
PEPMASS=358.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E53L4HKR25 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C=CC(=O)N1CCc2ccccc21)NC(=O)C1(N)CCOCC1
INCHI=InChI=1S/C20H27N3O3/c1-2-16(22-19(25)20(21)10-13-26-14-11-20)7-8-18(24)23-12-9-15-5-3-4-6-17(15)23/h3-8,16H,2,9-14,21H2,1H3,(H,22,25)
INCHIAUX=IVMRHVTWOHFAKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216253
SCANS=4770
27.224642	88.0
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330.218262	526.0
379.01416	11.0
482.262909	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216254
PEPMASS=352.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182563-08-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1
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INCHIAUX=MDMJLMDBRQXOOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216254
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321.125885	27.27478
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352.193939	121.495514
352.221069	33.294693
353.182434	11.39054
354.18335	73.903809
355.504089	15.359468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216255
PEPMASS=396.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216255
SCANS=4772
37.786339	11.620934
55.017494	125.401695
63.022743	62.598858
80.05072	246.950134
90.033783	2295.007324
90.046883	26.355898
96.08139	63.763092
109.046242	90.872429
118.028687	299.049133
120.045197	73.548431
123.023392	637.208313
123.02755	30.305035
123.033165	78.241364
133.045258	30.171064
135.060989	60.840942
144.045395	95.285606
145.040131	1151.13562
145.049149	72.37104
145.862762	46.768925
146.004211	20.396019
146.013901	38.478687
146.023468	41144.570312
146.049957	11.721006
146.055664	15.730371
146.189804	40.422585
146.372818	52.003193
146.380417	34.807251
146.706787	32.411179
146.72139	11.001836
146.821228	14.59058
146.837524	32.427982
146.853531	10.817694
146.866135	16.197161
146.925812	13.082617
147.056793	66.032463
147.161697	12.712893
147.349991	23.610941
148.025284	80.931458
153.069778	45.41526
161.076797	35.316681
163.054825	24.130875
171.055389	440.041809
177.069855	58.464092
188.989334	11.257871
189.054123	38.510181
189.065521	44167.460938
189.081848	334.554901
189.214798	24.492105
189.462479	33.739052
189.47113	20.367275
189.828018	15.479797
189.90448	17.121864
190.018509	11.533754
190.046082	14.997915
190.102722	249.320084
190.120941	19.612299
190.188232	15.643244
190.23938	10.521735
190.397552	13.352397
191.082367	91.368347
191.089767	59.668678
208.113205	1850.995483
208.126968	24.236864
234.12822	503.991394
396.172089	3045.66626
396.19278	112.916924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216256
PEPMASS=374.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216256
SCANS=4773
56.013317	94.599472
71.030075	59.19973
109.045044	1242.339844
109.053429	67.072517
136.055481	1129.714722
141.046875	240.431351
146.022491	111.226952
195.059143	183.466202
215.066193	552.882874
232.093674	4185.386719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216257
PEPMASS=396.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216257
SCANS=4774
105.735779	73.0
107.638657	11.0
110.770134	11.0
166.051834	82.0
177.047684	112.0
194.064545	67.0
211.058182	11.0
344.771606	11.0
429.984192	11.0
548.652283	11.0
698.631165	11.0
767.674988	11.0
894.618042	11.0
905.965698	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216258
PEPMASS=288.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Proxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(c1ccccc1)c1noc(CCN(CC)CC)n1
INCHI=InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3
INCHIAUX=OLTAWOVKGWWERU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216258
SCANS=4775
26.658075	162.0
58.06562	2223.0
59.174507	14.0
82.344322	35.0
86.096344	11342.525391
86.10759	49.0
86.324883	31.0
86.808571	49.0
86.826126	23.0
87.09269	87.0
87.11174	115.0
87.133736	12.0
112.21125	34.0
148.210297	11.0
214.733932	11.0
247.081268	67.0
1099.92041	118.0
1246.696045	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216259
PEPMASS=323.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APRINDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
INCHI=InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
INCHIAUX=NZLBHDRPUJLHCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216259
SCANS=4776
58.065323	4538.856445
58.069328	192.861755
70.065353	59.866848
72.081177	370.806885
77.038193	325.587982
79.054321	245.541916
84.080734	75.843025
86.077591	116.819679
86.096268	45993.242188
86.107712	650.492126
86.207634	26.578314
86.364349	46.477577
86.730515	22.875488
87.092949	170.524918
91.05397	1103.421997
94.065262	27.479782
104.049812	77.382683
106.065125	4928.296875
106.081024	39.238373
114.112549	74.130432
114.127792	15416.724609
114.138626	94.594231
114.844131	12.246443
114.955833	16.853798
115.054253	2107.735352
115.666862	19.480455
117.069855	12151.544922
117.080429	362.892273
117.65741	36.298294
132.08403	122.812119
134.096344	1596.713501
207.183517	94.763977
222.128296	1609.836792
250.15892	895.177979
250.166611	35.865791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216260
PEPMASS=479.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone acetate, Foamix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3
INCHIAUX=XGMPVBXKDAHORN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216260
SCANS=4777
43.017857	1619.122559
43.023655	65.251564
55.018723	206.171936
69.033562	168.111313
69.070496	74.521698
71.049583	79.391312
77.040001	164.475754
79.054047	152.417725
81.032509	105.025513
81.069885	216.177643
83.048981	118.696068
91.054283	254.963364
93.069031	285.449951
95.049248	101.165817
95.085327	290.943237
97.028046	876.186584
97.064743	60.196209
99.044136	245.314606
101.023026	355.362305
104.062325	66.210861
105.069511	813.490356
107.04911	179.812836
107.085815	279.358704
109.06469	471.375183
111.044418	58.64299
113.020035	82.301666
115.03849	70.355072
117.069252	183.990082
119.085121	189.683807
121.064552	1702.937134
123.080574	183.676437
125.059677	294.088928
128.062302	103.64035
129.069626	124.921829
130.076553	142.084183
133.064774	234.37529
135.044144	56.797123
135.080704	730.08075
137.058609	104.162788
141.051605	67.993126
141.070679	173.515182
141.091385	51.171894
143.084549	334.241547
145.063629	465.313171
147.07988	1318.143677
149.059921	88.403893
151.07489	349.302521
155.087387	117.50132
157.050919	56.593369
157.065353	47.30468
157.101135	52.501987
158.072952	260.561798
159.080719	677.898071
160.050934	59.145802
161.061386	281.807404
161.097076	332.158569
169.063797	106.260384
169.084396	95.624733
169.101715	92.791611
171.080292	613.363708
171.117538	52.81443
173.095535	458.738861
175.076248	71.718315
179.086716	45.701664
181.064301	53.026573
181.100815	192.241257
185.095917	439.295471
187.075485	455.360718
191.085159	55.711582
196.086349	57.222019
196.124832	61.050411
197.0802	54.048725
197.096222	266.766785
197.13092	110.182846
199.112549	135.407211
201.091553	51.682167
205.087173	48.046356
207.115204	53.707638
209.097366	241.888794
210.100967	360.63327
211.111328	116.890396
213.094528	94.155083
213.127899	936.920044
219.113251	80.023323
221.09462	65.964256
223.111084	380.379944
223.148544	116.682884
225.093414	138.689545
225.121643	51.279606
225.127853	928.576599
227.105164	53.366055
233.133652	58.77076
235.110733	371.203339
237.090683	125.013901
237.121429	52.548851
237.128357	496.494598
239.105591	86.794807
239.142059	274.231018
241.122681	137.612274
243.115173	109.847336
246.10318	21.539845
247.143829	52.681362
249.127151	265.985779
251.102707	55.402393
251.11058	66.063377
251.141129	342.384827
253.125351	182.907684
253.161972	99.476936
255.135529	123.009727
259.109985	81.3713
260.118347	264.902466
261.127747	307.430573
262.101257	59.541023
263.143799	502.869965
265.123291	107.999931
265.159882	280.622986
267.137512	87.209312
267.143005	69.594345
269.155365	129.918411
275.142944	787.546814
277.119476	39.331676
279.137695	399.815979
281.150208	202.662903
285.125519	142.349075
291.136139	138.607208
293.118896	101.602043
293.153961	890.275757
293.167328	82.065338
295.134613	94.066658
303.138306	442.726837
311.1651	497.456146
321.148956	952.116821
339.150818	62.439568
339.158997	451.191376
341.151886	113.94223
353.172241	139.551712
357.161896	112.361931
357.16925	63.11301
363.158691	81.016876
381.167816	83.321686
399.175537	233.946091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216263
PEPMASS=391.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL474653 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H26N2O3/c1-24(25,17-27)23(28)26-21-11-13-22(14-12-21)29-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,27H,15-17,25H2,1H3,(H,26,28)
INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216263
SCANS=4780
27.983789	42.823597
56.04953	6411.874023
56.05867	88.734123
57.033588	1954.529297
58.065258	282.65094
74.013115	18.705173
74.026741	20.548193
74.04863	35.546661
74.059891	36540.730469
74.07032	404.989655
74.308578	66.502243
74.313995	38.990841
74.416595	26.365534
74.647705	11.875185
74.747482	23.388926
74.899849	19.082815
75.056602	72.293663
102.054565	81.360481
103.054192	242.382919
109.051682	31.355114
153.069778	67.202538
165.070084	158.946304
166.076202	420.589417
176.071152	78.018166
178.077179	32.37838
179.086029	117.965256
181.100632	794.707214
181.271912	19.47105
356.161774	104.71804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216264
PEPMASS=343.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Stirocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C
INCHI=InChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3
INCHIAUX=VIHOHTOSUXOBSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216264
SCANS=4781
39.024025	91.741585
41.038551	139.777481
42.033966	100.570885
43.054245	248.93541
43.924702	29.274197
43.996639	62.398655
44.049679	3340.113525
44.058697	27.126272
53.038589	223.194016
54.034485	220.159576
55.054482	634.293823
55.062084	68.711716
56.049492	1011.600647
58.065098	139.559357
60.044235	800.252563
60.050877	15.284166
65.038078	213.430328
67.054062	2181.472656
67.061363	17.981298
68.046707	30.818661
72.080536	1195.304932
77.004333	17.493938
77.038689	1468.224487
77.045555	24.231602
79.054077	3851.828369
79.063499	118.206215
80.049187	191.000015
80.062088	107.493073
81.069733	118.548775
82.065224	2127.970703
83.067062	33.158722
83.45974	38.505238
84.080765	428.284576
86.096245	5423.505859
86.104675	108.015305
86.111404	85.833694
86.143303	30.499939
88.075722	140.214874
91.054268	12406.005859
91.064476	79.871651
91.070854	22.385807
91.991364	24.238712
92.049805	175.323975
93.07045	575.183044
94.063866	148.81456
95.085518	2813.62085
96.081116	151.947372
102.091286	1332.462036
102.099991	102.781631
103.054237	1138.502808
104.049393	1778.734863
105.044075	39.403843
105.069954	246.906616
106.065407	406.885834
107.079643	70.749298
114.127945	924.135498
115.054237	6496.200195
115.06414	47.290203
115.848114	31.201391
116.062866	294.187744
117.057404	146.100143
117.069664	8234.143555
117.080345	241.647964
117.716599	17.023251
118.022766	10.272902
120.080566	2120.922119
127.054199	368.253296
128.055801	167.226257
128.062134	1268.80896
128.067429	67.796753
128.073166	44.484615
128.143295	7495.610352
128.155746	100.402328
128.951385	16.712362
129.069672	5034.93457
129.079376	19.479109
129.087357	54.731716
130.065735	312.324554
131.084396	130.913086
141.0522	50.792278
141.069672	950.3974
141.084473	20.278133
142.064178	56.222599
143.084167	302.088593
144.075729	90.047333
144.137772	276.980072
145.101425	115.94194
146.153625	52.645649
152.061768	99.929657
152.072052	45.851719
153.069489	2232.478027
154.065399	75.448174
155.061218	162.667099
155.075836	168.787323
155.085419	7332.164551
155.097336	85.112389
156.080856	2192.275146
157.1008	994.596619
165.069412	2503.021484
165.086838	37.297371
166.077576	3469.670166
166.0952	11.80899
166.102661	43.363338
167.087921	55.904823
169.103882	83.331001
170.096649	2265.23999
171.104324	66.180801
171.118744	21.379234
178.076797	73.159706
178.084503	43.668804
179.084717	342.229736
181.10083	2206.072021
182.091827	75.611206
182.097794	581.447083
183.103821	680.838379
196.112167	925.353577
198.127579	4795.144043
212.144058	82.656883
242.153183	63.473499
343.276031	113.150887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216265
PEPMASS=491.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216265
SCANS=4782
36.668774	33.615601
39.02314	41.110867
41.039227	111.944679
43.054543	238.734451
44.049652	6717.864746
44.054115	160.909958
56.050251	55.82869
57.033489	583.552673
57.070492	155.587692
58.06514	1960.051147
59.049458	269.069458
65.038536	57.364979
68.051682	87.368744
69.07032	311.221893
71.085556	2950.518311
74.059669	119.45195
86.097305	324.015991
87.055344	916.09021
88.039169	71.971901
88.111397	297.815033
91.05426	3124.754395
91.066551	49.481632
96.079491	278.06073
97.063942	186.262482
99.055893	94.896172
100.038818	148.473633
100.112053	3211.828369
100.122658	27.735788
103.054955	267.788971
104.048424	59.103298
105.069977	272.698456
113.107231	195.726257
114.091446	1038.717407
114.127213	1190.868286
117.070572	267.560608
119.085564	157.108795
120.080673	6851.871582
124.074905	172.957748
128.050903	76.915756
128.061569	189.188202
129.06987	4439.37793
129.083008	89.550301
131.085159	2979.23584
131.097275	35.457127
131.115936	121.038025
132.081924	47.402519
134.096725	1321.361938
141.102951	404.279236
142.085938	2804.974609
143.070175	136.446167
146.05925	294.613342
146.096313	4556.574219
147.079178	274.673309
155.117294	32.107735
160.111877	1624.334229
164.107712	555.175232
187.18103	88.795151
189.101624	93.828453
216.174561	20693.25
216.189743	58.960861
217.642532	19.683798
233.200485	551.875671
234.185394	1726.729004
244.137207	203.956909
246.151413	38.894119
248.170059	46.158485
251.211548	4499.539551
252.258118	31.600735
259.179901	960.868103
260.162781	108.194077
270.145203	163.011505
276.205811	142.004303
277.19104	347.071411
287.178131	332.120941
288.159485	3133.742676
289.167877	121.592728
305.186523	1312.2771
333.253967	129.528717
357.253387	578.719543
374.282867	570.014038
375.264252	5927.325195
375.696167	16.642187
382.243347	58.334518
383.258423	54.52145
391.863983	22.106054
392.290833	5432.07959
400.260559	497.900726
401.24588	36.445358
418.274567	510.121765
474.333557	1104.354614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216266
PEPMASS=513.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216266
SCANS=4783
122.057846	63.001186
273.19281	93.461006
327.166962	144.472137
396.260834	97.105278
414.273315	4809.92627
513.339478	873.656372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216268
PEPMASS=356.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=repirinast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2
INCHI=InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
INCHIAUX=NFQIAEMCQGTTIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216268
SCANS=4785
55.05407	46.520718
68.997574	109.058296
95.085129	47.723724
117.070465	64.566719
120.079994	26.614563
127.053497	103.464989
129.07045	75.428764
141.070938	110.411545
148.075043	115.739983
154.057816	22.155104
154.065659	96.577042
155.072647	255.173325
158.062286	20.181505
166.065994	83.202888
167.064194	29.969154
167.073013	98.938972
170.058411	92.802574
171.04332	352.300934
172.072708	32.388718
196.075027	134.403641
197.061111	61.341766
198.055481	476.141754
216.066269	60.955379
223.062485	38.365879
224.068939	133.617172
241.050491	63.475246
242.077179	77.38044
242.084015	17.518604
268.059753	218.079865
269.058044	47.634514
286.036865	19.336359
286.071228	11475.981445
286.085358	22.750395
286.090912	64.443367
287.787384	19.626606
356.14801	464.039124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216269
PEPMASS=509.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFTR corrector 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O
INCHI=InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
INCHIAUX=XRPSUWYWZUQALB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216269
SCANS=4786
481.124451	81.704117
509.15921	4208.1875
509.192017	59.068886
509.206329	27.300169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216271
PEPMASS=487.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFTR corrector 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O
INCHI=InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
INCHIAUX=XRPSUWYWZUQALB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216271
SCANS=4788
63.022717	170.698486
90.033424	164.232239
104.049904	199.254089
118.029167	146.085068
121.029434	199.04953
121.062157	99.505959
123.024918	174.129333
124.055901	1085.279175
132.043701	2910.776855
145.040039	87.265152
146.023438	4936.678711
146.062271	72.080505
149.058029	223.9617
150.034866	2233.624268
150.057114	119.920929
160.074814	288.991211
163.086655	109.147308
174.054993	467.838501
176.069931	52.014664
213.078934	87.265152
226.067352	585.924011
227.085464	118.880234
240.069748	134.743027
241.076248	206.960739
242.06073	363.483398
243.061295	91.605537
249.061493	221.986679
268.062683	136.876907
269.072296	11236.776367
269.09201	230.142761
270.092804	484.43045
277.098724	269.300293
297.103302	74533.632812
297.123932	872.885681
297.252808	27.722775
297.43576	41.961552
297.525452	31.938038
297.612	47.293324
298.537811	16.102215
298.592499	16.936378
298.699646	25.103184
298.743164	34.836102
298.798798	43.428082
325.087189	126.148277
325.099487	2496.093262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216272
PEPMASS=459.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=astemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216272
SCANS=4789
55.06197	95.970345
67.058807	86.991112
77.04348	188.241241
79.057518	994.476868
83.032707	116.373573
84.083496	196.065811
91.055626	70.155052
96.082695	1742.494385
96.088448	15.476642
103.05497	448.449982
103.06414	103.902962
105.071335	5118.58252
107.087372	138.861954
109.046074	4627.831543
117.070175	92.83213
120.058525	369.707794
132.080688	75.526794
135.080475	28976.054688
135.087936	45.447533
135.09343	253.809479
135.098724	169.468399
164.107071	453.889648
176.106186	445.341034
199.111115	729.169617
216.138672	520.08905
218.154266	8986.40332
218.167603	49.66153
229.143341	411.204437
242.108612	324.062683
280.127472	88.866615
288.151306	38.989281
308.156006	1775.578613
459.256531	3568.113281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216273
PEPMASS=529.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=152191-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1
INCHI=InChI=1S/C27H33BrN2O4/c28-26-21-18-22(26)20-23(27(26)33-12-13-34-27)19(21)25(18,20)24(31)29-8-5-11-32-17-7-4-6-16(14-17)15-30-9-2-1-3-10-30/h4,6-7,14,18-23H,1-3,5,8-13,15H2,(H,29,31)
INCHIAUX=UFXPVXIUMFFFED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216273
SCANS=4790
41.054005	126.0
45.046391	52.0
53.046524	133.0
56.057392	576.0
58.07296	277.0
63.029091	90.0
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73.032814	124.0
82.069061	92.0
84.047653	234.0
84.083839	707.248047
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99.046814	101.0
102.046654	98.0
106.065948	110.0
107.049828	418.115875
107.054459	121.884132
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113.068123	138.0
115.054031	101.0
119.045166	98.0
119.050301	93.0
119.085297	259.0
121.055023	117.0
121.063667	101.0
124.038391	80.0
124.756584	11.0
128.051407	64.0
129.035431	290.0
129.068207	119.0
129.745331	11.0
131.0513	322.0
131.234406	23.0
132.92746	42.0
134.0634	115.0
139.03862	102.0
141.070145	91.0
143.046875	104.0
143.052521	80.0
145.027924	172.0
145.050613	150.0
147.081619	430.0
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149.059631	105.0
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158.06398	116.0
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162.043823	105.0
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172.054337	98.0
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190.119278	59.0
192.136429	159.0
197.101288	58.0
200.047058	42.0
201.052628	172.0
202.084824	56.0
203.068405	123.0
205.148438	35.0
208.899704	40.0
208.957352	192.0
208.974625	89.0
215.071457	104.0
217.063828	12.0
218.117966	113.0
219.083481	165.0
230.07489	65.0
231.114746	108.0
231.126694	107.0
236.102997	61.0
236.953247	104.0
237.09108	274.0
252.996063	64.0
261.12439	111.0
263.067017	118.0
263.075378	196.0
263.087402	95.0
265.085876	175.0
274.095886	114.0
277.008057	106.0
280.981445	237.0
292.129547	248.0
294.044281	12.0
304.123718	40.0
308.102692	89.0
314.999878	26.0
320.126404	245.0
324.981812	68.0
345.042114	59.0
352.203217	76.0
361.068512	88.0
364.148987	71.0
364.214935	75.0
366.174866	95.0
397.246429	75.0
527.15448	80.0
529.154114	125.0
529.169556	838.757568
529.262512	41.0
530.175415	137.0
531.166809	792.0
537.999023	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216274
PEPMASS=288.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=procyclidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216274
SCANS=4791
42.045341	1925.324707
42.050301	102.427299
42.36171	16.737223
53.046936	127.757156
55.061905	2822.28418
55.070564	70.53611
56.05661	1142.663696
57.077038	195.900742
65.043846	151.840027
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69.061859	105.421249
69.076256	49.214157
70.071701	51.571899
71.07653	56.390141
72.085197	73.043365
77.043053	114.919983
79.058334	777.776733
81.07312	284.97168
82.06839	181.75116
83.08905	47.20829
84.034554	15.941948
84.048416	24.61997
84.068489	69.330956
84.084099	102586.125
84.095047	1969.204834
84.102913	12.388531
84.199234	16.907887
84.220612	18.806757
84.349617	214.20459
84.3554	179.007675
84.594513	23.745016
84.624756	12.707506
84.640633	13.246101
84.685806	30.602152
84.695786	15.996658
84.707069	12.543815
84.712883	11.330015
84.717712	17.477779
84.722084	10.720423
84.740288	21.820807
84.774132	23.926163
84.804909	32.899433
84.814621	12.920786
84.875214	39.87244
84.927002	16.787315
84.971184	10.23007
84.9888	14.593376
84.996269	29.854937
85.054535	40.618252
85.08065	313.942719
85.143631	15.544794
85.196121	13.621474
85.22229	25.438023
85.296394	13.586875
85.352737	13.041543
85.365692	11.628363
85.386108	14.103711
85.607536	14.66736
85.641739	11.718854
86.11795	10.487816
91.056786	1817.526978
93.072952	82.123764
95.087166	354.778534
103.055733	62.344421
105.071304	231.29686
106.07254	19.500399
107.050766	261.046478
107.088661	31.002634
115.055649	152.289352
117.070816	638.968506
121.100723	53.979076
128.061844	80.918373
129.069916	254.96788
130.076736	14.279055
131.084656	34.474228
143.086655	92.433159
270.22229	555.20697
288.223724	40.498058
288.233887	168.031815
1282.247559	24.045183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216275
PEPMASS=474.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltobulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
INCHI=InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)
INCHIAUX=CNTMOLDWXSVYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216275
SCANS=4792
29.318188	42.063492
32.891003	16.628128
42.045376	114.68187
44.495815	16.02257
46.038845	93.328064
56.056068	156.603653
67.058548	151.609283
69.03923	23.463436
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72.049019	138.834412
73.080429	37.304123
84.083862	804.730469
85.0681	592.418213
86.099228	2476.930176
86.110596	56.02874
91.056953	1754.606323
91.066727	95.127075
95.087723	1326.228882
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99.05854	109.760376
99.082176	63.118286
105.072151	144.773605
114.092155	743.24176
114.099213	85.785637
115.055717	56.988544
116.064079	45.87249
119.086456	1490.62439
120.097885	110.666641
123.080933	412.629944
129.071259	168.022675
131.085892	4177.045898
131.102432	22.09577
132.081665	226.482986
141.091614	438.017029
146.097076	266.249084
146.139038	46.999554
147.104614	2379.68335
147.402084	16.068987
156.126129	337.941986
157.134659	70.638794
162.018616	20.064863
162.048416	66.935753
162.062653	31.621506
162.100861	13.610393
162.105164	43.018002
162.11554	195.120224
162.127808	85809.0
162.143234	608.199829
162.151962	15.636285
162.207123	19.132765
162.226532	25.460953
162.234314	14.151732
162.308441	12.55032
162.412628	16.968557
162.497665	69.129662
162.507828	61.437649
162.74202	20.972569
162.796417	12.065924
162.933014	22.809008
163.000198	11.50045
163.102524	28.019373
163.121948	25.476068
163.419189	35.376324
163.454651	18.884418
163.48587	16.060646
163.745026	12.265983
163.919495	13.456835
163.959503	23.209007
164.40419	19.957701
172.133957	786.456726
173.722946	13.356394
183.111511	56.919003
184.121017	51.040508
185.128525	462.105042
244.170929	49.189491
259.219147	163.455475
275.211243	2536.217041
275.215027	39.353893
276.225952	150.924347
303.205017	292.718811
304.209991	158.488403
475.324615	14.41818
475.33844	15.010476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216276
PEPMASS=296.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pitolisant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1
INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216276
SCANS=4793
38.029087	66.537453
39.035252	450.025787
39.041008	81.76474
41.050404	546.744568
42.04549	479.23938
44.060692	696.287048
45.044281	121.331795
55.061893	2563.221436
55.06863	111.219093
56.056934	803.649475
58.071888	61.33807
67.059219	143.154297
69.075439	1217.397705
70.069962	3132.705322
70.075371	100.539207
82.068947	173.771591
83.075966	207.979324
84.084167	1233.21936
84.090599	29.091988
86.09967	256.422699
89.039421	104.690506
96.083015	668.500549
98.066696	43.97607
98.098495	38184.5625
98.110138	334.636688
98.38678	18.413015
98.393005	11.116389
98.630424	20.254787
98.897377	14.433138
98.918198	26.502218
98.987427	11.343699
99.001945	146.320267
99.034866	21.75572
99.060875	20.321291
125.01593	9281.994141
125.029915	171.686005
126.128181	8387.077148
126.136986	337.581909
126.859261	21.716238
127.012184	775.219727
127.027367	67.640022
127.103592	13.42959
151.03598	75.108101
153.047058	375.050049
211.086914	76.463806
294.163757	130.430496
296.178101	9918.556641
296.190613	115.321556
296.198608	103.082397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216277
PEPMASS=430.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azalanstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
INCHI=InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2
INCHIAUX=VYNIUBZKEWJOJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216277
SCANS=4794
69.050102	360.325134
80.053017	578.393372
82.055244	352.889893
94.067207	326.059265
100.054123	467.162445
124.022194	5879.041016
125.015083	141.944702
127.012962	70.455238
127.050117	116.219521
130.06485	134.258896
131.073868	667.920105
138.037567	883.774048
167.081879	121.059708
182.063004	44.070335
249.078583	292.025757
251.077896	101.306252
307.122009	79.22776
430.135773	1818.123413
430.161133	55.383427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216278
PEPMASS=353.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triflupromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216278
SCANS=4795
20.123539	12.629038
21.745302	11.839776
27.717714	24.539215
32.59581	43.528091
32.71867	25.914385
39.036087	47.271854
41.04998	32.434277
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42.045288	554.033997
42.050068	48.557926
43.028553	43.959393
43.04435	33.152504
43.065144	42.841766
44.060307	244.635071
56.056873	411.025391
56.062538	35.546638
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58.061604	106.675728
58.071995	37601.121094
58.076031	30.639534
58.08078	405.809692
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58.199295	17.14275
58.222378	34.645206
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58.631359	14.716002
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58.663658	15.771811
58.674599	10.057055
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59.068485	123.347496
71.077667	652.913879
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84.083267	43.538319
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86.110535	67.129974
86.122787	26.041985
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103.059097	46.414185
105.073563	12.257848
106.065865	43.327568
115.057304	25.359602
117.070976	92.337761
180.081375	15.848077
192.008255	31.161886
212.05397	19.436039
230.080185	38.830299
231.08136	37.863403
239.075989	219.49736
242.041977	44.932781
247.057831	36.405743
248.061722	16.54945
248.067627	638.618835
248.075455	30.883129
249.078003	40.626179
260.032959	122.202065
261.043182	22.067322
262.050903	626.552612
267.02887	78.355934
268.038208	31.868837
274.083344	61.953129
275.084869	27.915997
275.091766	53.3587
276.101166	60.763924
280.040314	3720.028809
280.054169	73.081429
280.060394	19.164005
280.076233	64.35527
282.034882	45.448021
308.071289	1116.255249
309.063507	42.776115
353.113403	26.562119
353.121674	13.0261
353.12973	1138.849976
353.151093	36.746002
354.05249	19.265068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216279
PEPMASS=381.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coumetarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
INCHIAUX=BUCJFFQZPGTGPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216279
SCANS=4796
65.043289	49.473125
67.022903	46.228039
79.024017	21.639227
89.040146	75.358856
93.035103	70.060623
93.070648	25.025248
95.049492	65.854172
95.087135	45.822693
103.056549	93.486893
107.016052	35.312271
109.102264	42.535686
111.080566	40.645531
115.05545	1569.591187
116.056335	22.310738
117.034378	27.087111
121.029282	1172.09082
121.09996	24.835623
123.081497	28.586235
123.309486	10.788471
129.069092	93.597305
131.048935	359.964386
133.029984	35.576412
143.041946	22.230104
143.049591	798.795227
159.042709	140.110657
163.038406	1139.309204
175.037872	35.915077
187.03833	1024.367676
201.054245	56.137806
209.078384	64.385582
219.057007	31.011116
219.065948	223.601059
229.050568	41.590836
255.027832	26.868603
295.146851	32.211903
381.189972	56.712551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216280
PEPMASS=455.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
INCHI=InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3
INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216280
SCANS=4797
41.050213	505.067688
55.061779	570.948547
56.057102	841.603027
67.046883	159.983688
67.05957	389.624756
68.053818	150.495834
69.062363	80.753227
77.043228	322.477234
79.057068	715.891296
80.053375	437.55838
80.618645	108.649261
82.068443	2267.04834
82.075233	151.529892
84.083405	232.344345
91.056847	5346.864258
93.072098	4099.693848
94.066566	138.812012
96.082939	2781.398193
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103.056488	316.83371
105.071297	21409.171875
105.083397	388.117645
107.050293	623.227234
107.086273	1335.962158
107.096115	98.714951
108.082123	485.525909
115.055489	407.734009
117.07074	1375.939087
118.07856	1546.034912
119.048805	111.762947
121.065453	6974.557129
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125.107521	454.890137
131.085861	2572.017578
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133.101303	24549.076172
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145.09816	155.654083
145.105133	159.865112
146.103043	96.908165
149.097397	139.074112
151.111633	1951.620728
152.061737	723.805725
161.106979	2768.931885
163.111572	39134.382812
163.129211	105.722343
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165.068741	583.702026
167.085739	10798.614258
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169.104004	36.142689
175.115555	22.134867
178.122452	245.172653
181.101822	348.03186
245.169296	98.778725
258.187714	304.046143
268.170197	627.103149
275.213623	607.254211
276.175537	1392.619751
384.233002	174.316422
438.282501	68.112709
439.282654	90.268997
455.288879	350.224518
455.306274	23924.173828
455.331451	134.326553
455.522644	28.816387
456.10379	38.835419
456.287811	92.044991
456.343353	150.921356
456.80069	14.000843
457.556274	19.669342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216281
PEPMASS=467.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162192 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H19F5N4O2/c1-14-21(11-30-13-28-12-29-30,18-7-6-15(23)10-19(18)24)33-9-8-31(14)20(32)16-4-2-3-5-17(16)22(25,26)27/h2-7,10,12-14H,8-9,11H2,1H3
INCHIAUX=VXJBCDNRWKMNNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216281
SCANS=4798
70.044403	819.324646
70.069534	125.156303
127.03595	1877.248291
130.029861	1222.296875
141.015335	73.231262
141.053024	121.436958
145.026321	3054.539551
145.0336	194.343903
150.034729	729.985901
167.05217	86.69059
172.034973	203.644394
173.02095	23761.4375
173.046219	102.153107
173.797485	11.61563
196.058441	177.078156
208.092682	911.466187
216.062958	862.594666
217.047287	2262.571289
225.095428	116.778328
226.102982	247.207428
234.086975	105.283852
271.082794	394.542419
398.117371	2741.768066
447.143982	362.536011
447.158478	70.947411
467.151764	1593.947876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216282
PEPMASS=505.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1
INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)
INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216282
SCANS=4799
41.648586	121.0
72.509041	94.0
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102.960922	105.0
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105.04641	1200.392334
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118.063614	125.0
120.068329	233.0
120.080696	97.0
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124.06913	194.0
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137.07135	11748.003906
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163.067078	157.0
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204.081512	340.0
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283.007446	92.805634
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303.002045	206.0
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305.005951	372.708344
322.891998	142.0
324.895782	252.0
327.134369	59.0
335.890686	212.601578
335.902283	2858.398438
337.885284	73.0
337.8992	3406.0
337.912872	104.0
349.916748	84.0
351.914459	77.0
361.90863	172.0
361.918793	350.0
363.917725	308.0
368.827454	89.0
375.036774	104.0
381.920746	51.0
383.921539	80.0
390.253021	104.0
406.05661	66.0
408.04657	93.0
408.652771	129.0
428.054565	93.0
433.331604	76.0
481.607483	76.0
485.980988	7337.23291
486.088287	61.0
487.027161	68.0
487.054871	100.0
487.255951	58.0
487.415436	54.0
487.703278	62.0
487.980011	7903.82666
488.306976	53.0
488.327789	91.0
489.432129	50.0
505.989075	5194.416504
506.029846	87.0
507.016052	57.0
507.985687	7430.534668
508.015076	169.0
508.041748	96.0
538.05365	65.0
808.028076	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216283
PEPMASS=328.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLESTOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F
INCHI=InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)
INCHIAUX=ZPLOQFLCMVIWRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216283
SCANS=4800
28.35533	56.686668
34.029545	63.387966
42.046986	118.475945
44.060699	173.469727
47.342331	107.393372
53.046806	462.594452
54.575127	47.868744
55.061878	25884.927734
55.070263	286.742645
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57.058453	100.971008
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72.085571	58382.960938
72.095268	711.609558
72.332253	78.815178
72.336647	17.47576
72.428398	12.396167
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72.74202	21.431843
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72.789345	13.784655
72.837784	12.379698
72.85231	22.18965
72.890633	22.716658
73.081802	62.064304
73.101273	13.020222
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74.069939	220.775024
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77.042397	43.376354
81.073402	76.099075
84.084244	323.567749
93.034454	48.141239
93.073196	74.835831
95.031624	599.074219
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110.096718	190.782211
113.041985	90.330132
115.087662	10339.961914
123.003059	90.299667
123.024628	14330.269531
123.036636	521.118958
127.08757	254.623779
128.107224	571.925903
140.051453	180.577774
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145.133057	64.773102
152.048798	84.907654
153.102295	153.7202
171.113205	256.146973
188.13829	83.619934
196.076645	1745.804688
197.060608	1203.82666
214.087952	1747.195068
268.135742	1425.018555
285.162994	326.487457
293.133179	106.694023
311.138611	227.713409
311.153748	61.081993
312.14386	94.960373
328.165161	256.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216284
PEPMASS=352.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182563-08-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1
INCHI=InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
INCHIAUX=MDMJLMDBRQXOOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216284
SCANS=4801
22.393827	42.098362
36.736252	50.431995
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39.036957	193.149368
41.050396	154.197174
42.045387	1415.846802
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44.060131	2036.725464
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81.060265	352.348846
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84.083664	132.094025
94.067039	657.092224
95.030846	811.014893
96.08252	4344.146973
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98.098328	31387.507812
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106.065056	61.537792
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113.041107	59.676781
122.060753	260.82309
123.024582	7342.052246
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131.059845	129.397751
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143.072754	65.662033
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182.098923	63.143791
199.123596	18.932734
200.108215	103.679588
243.093231	1438.184692
243.11676	41.032696
255.089767	174.872208
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281.107666	69.051132
293.107788	261.649017
307.125305	40.002159
309.141174	107.796059
321.139404	1755.515991
321.157166	101.816345
322.134735	62.637287
334.174164	96.818878
350.163666	98.336372
352.18222	4984.154785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216285
PEPMASS=396.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216285
SCANS=4802
67.059608	74.612175
80.054146	121.320839
80.061317	38.273266
90.036613	2441.872559
109.046272	164.796356
117.046944	161.163528
118.029198	220.775742
123.024597	819.899475
123.062225	30.702253
139.059784	68.957092
144.044525	159.69931
145.039688	1581.432129
145.050064	37.014217
145.930557	29.191212
146.02388	43911.605469
146.375443	53.473099
146.383423	20.096407
146.719986	28.974411
146.772934	10.147577
146.874084	20.605017
147.006409	23.797274
147.017151	55.026978
147.254501	23.403982
147.289276	38.591064
147.353836	29.40358
147.953384	10.455274
149.361191	13.751287
161.075043	112.594177
171.054886	74.031525
171.059357	68.429604
189.056488	185.232773
189.065872	50329.914062
189.082245	334.087524
189.179474	32.599785
189.46582	93.438416
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190.103088	184.299377
190.240387	18.127447
190.298416	21.799868
190.388962	22.639828
190.768524	33.986786
191.011429	17.310678
191.112076	42.771244
206.096558	72.856361
208.113098	2270.993896
234.128784	520.729858
396.172058	3372.79248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216286
PEPMASS=396.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216286
SCANS=4803
79.023994	65.36264
97.066513	106.490669
125.022667	61.654732
139.042328	69.178009
151.075073	84.57206
307.189575	80.96788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216287
PEPMASS=374.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216287
SCANS=4804
109.046028	2968.873535
136.055603	1113.281616
141.046173	371.230499
195.058594	171.735641
203.068176	272.644409
215.067291	1098.200928
232.092819	5386.642578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216288
PEPMASS=288.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Proxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(c1ccccc1)c1noc(CCN(CC)CC)n1
INCHI=InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3
INCHIAUX=OLTAWOVKGWWERU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216288
SCANS=4805
56.056759	75.550743
58.072117	8122.472656
58.078007	148.484879
59.069862	15.377487
79.316093	24.623959
85.968971	51.564354
86.004944	30.796366
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86.09935	70083.039062
86.110443	891.45929
86.368614	102.167267
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86.674782	38.598297
86.730423	23.325214
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86.896065	29.007965
86.942039	17.848473
87.096214	131.018982
87.308708	10.453907
87.414391	12.113916
87.601875	10.872336
91.056374	702.81842
191.084747	29.408495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216289
PEPMASS=323.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APRINDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
INCHI=InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
INCHIAUX=NZLBHDRPUJLHCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216289
SCANS=4806
58.072178	3257.233398
72.087395	51.93605
77.043335	234.841629
79.057899	95.740822
86.027954	50.396252
86.044792	32.088367
86.079689	39.037685
86.099373	39760.664062
86.110542	403.120148
86.369141	32.03838
86.713966	16.041962
86.90036	25.901525
86.951729	11.513217
87.096802	84.597992
91.05674	1015.927673
100.116417	35.266106
106.066246	5367.83252
106.072983	161.657379
106.710594	20.41547
114.128601	14596.798828
114.140839	54.038231
114.148582	59.003021
114.634949	22.210081
115.05529	2322.509521
115.19767	14.930711
116.270065	15.854791
117.070778	10922.399414
117.079514	26.847385
118.005592	10.257383
132.082291	135.368637
134.096725	1266.842041
222.127029	1017.571594
222.138779	49.942108
223.132172	94.609131
250.159149	870.350891
323.242188	30.293352
323.248505	35.782471
323.253418	46.132633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216290
PEPMASS=350.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7862700 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(OC2=NNC(=O)C3CC23)C1O
INCHI=InChI=1S/C17H17N3O4/c1-17(2)14(21)13(11-5-8(7-18)3-4-12(11)24-17)23-16-10-6-9(10)15(22)19-20-16/h3-5,9-10,13-14,21H,6H2,1-2H3,(H,19,22)
INCHIAUX=UBZSYBDVYPMRKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216290
SCANS=4807
44.910564	11.0
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878.550659	11.0
889.440979	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216291
PEPMASS=479.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216291
SCANS=4808
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341.146973	80.037117
357.169739	297.176239
363.158264	145.119064
399.181854	401.280304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216292
PEPMASS=347.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CXDWHYOBSJTRJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216292
SCANS=4809
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216293
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216294
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL474653 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216294
SCANS=4811
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413.188843	47.334091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216295
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C
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INCHIAUX=VIHOHTOSUXOBSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216295
SCANS=4812
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216296
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216296
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216297
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216297
SCANS=4814
396.261536	83.487282
412.250061	28.476187
414.273193	2172.08667
415.292969	23.649906
513.340515	234.576141
513.357788	28.252497
514.336914	35.878075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216298
PEPMASS=356.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=repirinast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2
INCHI=InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
INCHIAUX=NFQIAEMCQGTTIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216298
SCANS=4815
43.065411	185.085709
65.043289	93.044243
105.07206	169.446091
127.053757	104.101379
129.069275	197.361267
141.070145	182.192642
142.063049	115.683861
148.076538	242.601578
155.072235	301.295624
158.062012	91.576035
166.066162	100.598152
167.071136	208.724442
169.063599	104.035011
170.059937	188.309692
171.043442	545.105896
172.07785	100.506004
196.075104	172.231323
198.053452	884.729858
216.06575	131.604599
242.079208	241.611053
268.060089	1026.223145
286.029907	113.224876
286.070892	21621.310547
356.150055	652.019592
356.169952	81.490334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216300
PEPMASS=477.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone valerate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
INCHIAUX=SNHRLVCMMWUAJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216300
SCANS=4817
43.028984	395.667267
55.062054	331.327454
57.040398	229.109573
57.07708	1047.878662
67.059517	1104.416138
69.074829	310.654907
75.047379	125.653641
77.041916	440.284393
79.05793	699.666016
81.073486	368.616394
85.06636	173.210068
91.05645	2033.981689
93.071983	1341.438232
95.049286	215.095215
95.087624	1334.64502
97.066887	242.750137
103.055763	229.86499
103.077591	352.13501
105.070702	1822.90332
107.086754	2244.181885
109.065918	233.240051
109.102127	1294.207031
110.053574	50.334
111.04821	142.530991
115.054214	273.76123
117.069931	758.166687
119.086121	2032.092529
121.065392	3099.504639
121.102463	1469.242065
123.081268	1332.51123
123.113686	114.570778
125.059952	207.208069
125.095543	252.251129
128.063004	326.063232
131.08609	512.33728
132.057739	198.900253
133.101212	276.654907
135.080734	2693.959473
143.085327	992.549011
145.06427	950.990723
145.101395	169.170502
147.08075	4616.341309
153.092056	456.457214
155.085556	267.050873
157.06514	94.632744
157.101456	230.107239
159.079498	2190.881836
161.096863	888.573364
167.085297	96.290932
167.106995	450.293488
170.069321	53.825188
171.0802	2021.078125
171.114944	149.880615
173.095657	1619.374268
175.07872	86.723427
178.077774	91.203522
182.071671	81.876068
185.096085	1029.005371
187.075592	1013.198242
187.111099	175.505539
189.090591	69.581863
195.118149	110.91259
196.087723	219.900131
197.095764	682.429199
199.112579	525.098999
203.107071	149.858444
209.095688	596.649658
211.112061	458.240906
213.12764	534.237366
217.100067	73.759949
221.093842	529.075623
222.139206	88.658188
223.111435	1053.884888
225.089066	109.709068
233.134308	147.465744
235.112473	196.878845
237.092743	153.727966
237.126465	540.039062
239.107437	130.112854
239.138855	161.127197
239.147964	26.330729
245.130707	43.421406
246.102142	94.94912
248.118408	224.80101
248.128311	38.712337
249.128021	505.507233
251.143433	344.507263
253.157318	244.25441
260.117676	200.86171
260.12323	145.302017
261.12796	392.870789
263.142883	1414.65979
263.178833	188.804291
265.157623	529.589111
267.173584	226.320923
271.113739	97.011086
273.163727	242.117386
274.135315	260.197388
276.152374	424.597961
278.166016	810.549377
279.136536	329.869537
279.174591	4069.285156
279.189117	89.330727
279.202057	90.796478
286.132812	166.429214
289.122101	58.061966
289.15799	494.096497
290.129211	182.901199
291.174408	1436.395752
295.164948	135.859848
297.162262	62.923679
297.189331	100.658188
301.157532	537.123962
304.143829	203.19371
306.166382	194.95694
309.177063	79.840187
309.184082	300.193054
319.169708	725.470093
337.179657	223.642685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216301
PEPMASS=487.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFTR corrector 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O
INCHI=InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
INCHIAUX=XRPSUWYWZUQALB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216301
SCANS=4818
77.043152	160.850082
104.048286	108.506554
105.070343	168.466766
121.027428	431.391113
123.025742	84.304214
124.056534	1073.487671
132.045197	3393.067383
138.03418	166.964584
139.079895	80.801559
146.023804	5659.166992
146.035278	244.15477
146.044266	178.33432
147.036072	582.328979
148.020264	192.308105
149.072006	95.955849
150.035126	2850.901123
150.055267	208.215912
174.054581	665.853516
175.083008	74.343529
176.071564	325.880646
198.071091	208.207184
213.058945	166.748672
213.073898	57.938377
213.08078	78.938377
226.067032	937.172363
227.085342	112.660843
241.077438	547.980103
242.061066	974.485962
251.062286	142.907333
254.095963	275.78363
269.072235	15462.821289
269.108215	48.145554
270.094055	550.013123
277.096344	442.818573
297.052948	153.153824
297.10376	96177.453125
297.124298	2104.408691
297.672394	46.8195
297.84314	17.718098
298.231628	23.947113
298.333954	22.88986
298.345551	20.881124
298.888367	39.894226
300.350983	26.894228
325.097656	2230.967285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216303
PEPMASS=459.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=astemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
INCHIAUX=GXDALQBWZGODGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216303
SCANS=4820
56.048382	118.300636
68.050644	89.618439
77.037827	287.477203
79.053589	1261.78479
84.080627	399.670441
96.080383	3712.268555
96.090996	112.327614
103.054092	884.803345
105.069695	6676.891602
105.081078	82.063759
107.084694	265.714081
109.044601	6488.895996
120.056343	983.366028
134.073196	97.305542
135.080032	41962.128906
135.094742	198.137329
135.176926	32.0
135.955948	11.332516
145.063599	81.325157
147.081406	121.628242
164.105942	267.012268
176.106583	631.5802
186.102493	479.148621
199.109741	734.834229
216.138718	920.598389
218.154755	13489.685547
218.660843	61.677292
219.396851	19.977928
220.121719	64.733696
229.144089	490.854889
242.109711	588.542236
308.155945	2430.52832
459.256439	3742.656738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216304
PEPMASS=529.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=152191-69-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCOc1cccc(CN2CCCCC2)c1)C12C3C4C1C1C2C3C1(Br)C41OCCO1
INCHI=InChI=1S/C27H33BrN2O4/c28-26-21-18-22(26)20-23(27(26)33-12-13-34-27)19(21)25(18,20)24(31)29-8-5-11-32-17-7-4-6-16(14-17)15-30-9-2-1-3-10-30/h4,6-7,14,18-23H,1-3,5,8-13,15H2,(H,29,31)
INCHIAUX=UFXPVXIUMFFFED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216304
SCANS=4821
33.620113	11.0
41.040215	114.0
53.002785	115.0
56.013897	175.0
57.451202	11.0
58.064728	239.0
67.054092	110.0
82.011467	11.0
84.082474	395.0
87.411392	11.0
94.026833	58.0
94.68132	11.0
95.011711	128.0
102.04319	118.0
105.070259	285.0
107.048782	268.0
108.910576	104.0
117.068886	257.0
117.707863	57.0
119.085281	93.0
121.064461	96.0
123.044273	110.0
129.033646	121.0
131.050354	117.0
131.734467	11.0
141.071655	66.0
143.04921	137.0
147.077591	87.0
147.899673	11.0
149.059448	112.0
154.06723	83.0
154.965302	11.0
156.643433	11.0
159.439285	11.0
162.091873	88.0
163.057129	78.0
170.060028	125.0
174.067093	76.0
175.999542	11.0
180.96608	106.0
181.101318	89.0
185.036896	80.0
189.114105	112.0
192.13913	76.0
192.463638	38.0
200.052032	75.0
201.044022	77.0
203.071167	53.0
209.095505	58.0
210.660934	11.0
214.084976	71.0
220.994858	78.0
222.067825	87.0
235.098083	99.0
246.163162	11.0
247.073288	45.0
254.815704	123.0
258.108093	83.0
258.120697	122.0
280.135406	116.0
292.000977	94.0
292.132507	125.0
303.094666	56.0
303.130219	131.0
309.043427	11.0
340.033661	73.0
342.985443	48.0
377.223907	82.0
382.043671	69.0
400.053314	63.0
415.088531	11.0
449.24411	57.0
449.257416	68.0
457.141479	62.0
486.584351	11.0
529.172913	818.0
531.168762	297.0
531.201843	87.0
535.670898	45.0
640.903442	11.0
723.754395	20.0
841.877014	11.0
1008.510376	11.0
1117.73584	11.0
1211.602173	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216305
PEPMASS=288.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=procyclidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
INCHIAUX=WYDUSKDSKCASEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216305
SCANS=4822
39.022621	78.899895
41.026131	50.43605
41.039207	44.338261
42.033714	2655.052979
42.04298	58.342628
55.053993	3716.304932
56.049541	1551.231323
57.069706	182.307083
65.03756	98.317406
67.054184	442.167847
67.059875	45.982708
69.053886	74.942154
72.079681	88.02636
77.038521	127.690308
77.384232	46.406971
79.053749	633.843384
79.12767	17.303087
81.070168	254.843277
81.074707	82.076096
82.065651	292.655762
82.073784	46.799393
83.084549	90.216782
84.026344	50.342865
84.048592	94.751556
84.053749	127.261734
84.063782	19.516256
84.069992	176.545807
84.080811	118908.1875
84.091393	2352.758545
84.171532	43.916199
84.340492	11.102893
84.346428	271.234192
84.352463	187.852386
84.517998	10.705652
84.538216	24.578302
84.696571	19.586851
84.729866	36.747864
84.741096	15.699692
84.748459	20.623148
84.757133	16.260405
84.769142	12.834797
84.794205	26.405125
84.879532	24.582615
84.908585	10.683737
84.937531	11.663554
84.961502	10.885255
84.982758	15.77638
85.024033	73.344215
85.054535	56.709923
85.077133	504.754486
85.214668	23.787271
85.328232	16.032166
85.981689	12.603056
91.053802	2086.688721
93.070511	182.8181
95.085373	283.751251
95.090134	47.475971
96.090126	45.097706
105.06897	655.34375
107.048569	212.848297
107.085793	82.475632
115.053436	136.932724
117.070053	972.597229
121.100754	58.064941
129.069901	276.230316
131.085312	68.50267
270.220795	671.534424
288.229401	128.052429
288.233795	154.623245
289.234314	106.675957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216306
PEPMASS=474.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltobulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
INCHI=InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)
INCHIAUX=CNTMOLDWXSVYKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216306
SCANS=4823
30.601734	20.548857
42.033607	54.072979
43.020439	26.486012
46.029099	102.467346
55.053768	196.368347
56.049667	266.550293
58.027985	63.331711
59.049736	33.205185
65.038696	33.664234
67.053566	177.317596
69.069862	299.356812
71.049576	73.936714
71.084465	58.468731
77.037888	25.666546
81.068848	46.071255
84.080925	651.971741
84.093735	29.798574
85.064323	741.198608
86.096275	2299.854248
86.102745	90.173782
86.111893	21.908468
91.05352	1473.149536
91.064552	24.594055
93.070076	83.677383
95.084763	1142.164673
97.100983	28.379385
99.054886	109.573441
99.079124	55.264492
105.069748	120.364357
114.091133	747.788696
114.099625	52.111073
116.062523	180.059052
119.084892	1674.122192
119.098846	26.117682
120.081024	33.734138
123.081253	397.262299
129.069977	114.783272
131.085205	3943.87207
132.08017	94.287674
141.090012	307.53479
142.083954	72.407364
142.111404	17.457695
144.078583	51.921391
145.06514	37.793507
145.13147	111.590927
146.096573	373.162598
146.139008	27.796326
147.103821	2477.57251
147.111694	29.50028
147.122925	42.025314
156.125031	162.845093
157.085815	19.318188
157.133545	253.817749
157.165329	18.423918
162.026764	32.097038
162.036789	36.672478
162.06543	13.920646
162.073868	26.000092
162.086426	29.928146
162.095139	22.783869
162.110962	16.475315
162.127701	71490.148438
162.142517	775.026917
162.149521	13.375749
162.237488	27.933889
162.247879	13.272938
162.323105	34.177643
162.497208	43.078346
162.507065	37.55061
162.730377	13.553431
162.753189	35.659485
162.77858	14.344644
162.786133	15.421902
162.871185	12.681355
162.923172	16.864061
162.939972	36.431503
162.97258	18.946756
162.985352	21.869562
163.004257	15.914799
163.011002	22.508709
163.108719	18.521765
163.156906	24.34667
163.165451	22.623083
163.270813	11.894711
163.290665	15.171673
163.332809	29.327564
163.376175	17.842758
163.392319	18.736401
163.447357	16.610264
163.4655	29.502325
163.730499	23.306248
163.84024	17.267511
164.125458	73.635529
164.28157	24.008413
171.114059	62.521286
172.132782	674.632019
172.138596	31.483582
184.122864	144.453873
185.127975	318.915405
216.1745	34.272617
244.171219	46.61488
245.175797	26.433819
259.219482	24.611771
275.21106	2581.554932
276.208374	119.651497
285.21994	13.028889
303.205872	332.609863
303.211639	72.76368
334.248291	307.538971
335.254181	73.943619
475.323334	12.1239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216307
PEPMASS=296.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pitolisant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CCCOCCCN2CCCCC2)cc1
INCHI=InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2
INCHIAUX=NNACHAUCXXVJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216307
SCANS=4824
28.282297	16.949577
28.293713	32.643028
39.023582	201.284714
41.038593	403.15271
42.033611	407.31012
44.049297	909.606506
44.057266	28.480886
45.033863	192.877991
53.038239	72.778206
55.054119	3244.133789
56.049366	561.897339
58.06472	253.893341
63.02108	13.190661
65.037811	55.039093
67.054054	119.329239
69.055016	43.399151
69.06974	1398.623169
70.064819	3983.392578
72.081154	62.67701
82.063515	105.172302
82.070534	78.412025
83.073013	374.050018
84.080444	1300.21228
84.091766	34.133125
86.097206	138.155441
89.03775	190.408997
90.041565	50.769932
91.052338	40.653271
94.076752	24.487888
96.08075	454.909027
98.068115	44.545845
98.096161	40103.496094
98.108231	358.738922
98.118027	12.788181
98.2024	19.872917
98.384659	12.159738
98.390884	11.213142
98.473907	16.68376
98.484955	23.546349
98.787811	26.500471
98.869453	20.744253
98.998848	213.308228
99.092377	64.759888
99.154861	15.315469
111.104698	45.482521
113.653801	16.745192
116.056175	39.061188
124.113876	60.800301
125.014786	9504.415039
125.025513	66.679855
125.034462	42.204239
126.127388	9174.847656
126.141243	172.946045
127.012596	716.401184
127.725021	11.558624
139.030426	65.672707
144.134827	19.571329
144.140213	60.201328
145.142502	34.491238
153.047729	213.211136
294.160004	76.256248
295.156311	11.673653
295.921692	12.128396
296.177521	10972.158203
296.187836	122.516792
296.197418	88.751503
297.171844	106.205643
297.192383	81.235336
297.199127	25.295139
297.2099	40.073521
297.578369	17.528042
298.181396	10.268152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216308
PEPMASS=430.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azalanstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
INCHI=InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12-11-25-16-26)27-13-20(28-22)14-29-21-7-5-19(24)6-8-21/h1-8,11-12,16,20H,9-10,13-15,24H2
INCHIAUX=VYNIUBZKEWJOJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216308
SCANS=4825
43.017822	55.323418
44.979027	26.20845
69.044243	388.450348
80.048798	330.845642
80.9478	15.528275
81.044418	150.595718
82.05246	454.930084
83.068268	48.039139
94.064873	658.068542
97.064888	21.236422
99.043747	30.625587
100.051849	394.13916
124.021301	5224.381348
124.030518	73.527405
125.009529	16.230652
125.015587	223.448883
127.049934	69.860687
130.062866	66.335541
131.073502	411.006409
138.036636	661.476746
140.032425	28.371281
151.04213	36.350361
159.081436	23.771917
164.053558	170.208115
167.081757	131.139252
179.021179	42.981823
182.062866	205.513641
187.025497	20.348307
249.078354	584.074646
251.073502	31.54784
430.134491	1921.774902
431.152161	39.596741
432.136444	100.098579
432.144165	86.84417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216309
PEPMASS=353.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triflupromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(C(F)(F)F)cc2
INCHI=InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=XSCGXQMFQXDFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216309
SCANS=4826
20.334137	23.138874
20.863745	49.943394
42.033806	435.618927
44.049557	252.027466
56.049419	212.442413
58.006638	37.915215
58.034462	61.710293
58.048317	41.086929
58.064861	29280.236328
58.073986	369.976776
58.152859	33.910854
58.385445	15.218106
58.510891	18.318312
58.633232	14.349983
58.730766	13.427068
58.946926	18.328606
58.993107	23.858898
59.048862	12.368718
59.06303	82.899887
59.184483	17.057106
61.662868	10.060667
71.072929	636.958191
84.080925	114.635719
86.096191	14357.331055
86.104942	142.423523
91.054428	62.023468
97.028297	11.65975
106.064308	48.199348
117.069725	103.72522
127.034859	53.562122
137.096786	16.982288
184.041809	16.717087
212.057434	68.747452
216.062027	61.06353
230.075058	149.194855
239.076553	159.333328
247.027084	37.56353
247.059341	67.613731
248.05954	62.926308
248.067978	689.491089
260.034058	78.196304
262.04953	355.243805
267.033295	83.044327
275.086853	103.386818
275.093018	62.934368
280.040497	4032.922119
280.054016	181.173691
308.070557	838.109436
338.099457	12.227571
353.115753	27.275497
353.129517	1083.531372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216310
PEPMASS=381.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coumetarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H16O7/c1-26-10-13(16-18(22)11-6-2-4-8-14(11)27-20(16)24)17-19(23)12-7-3-5-9-15(12)28-21(17)25/h2-9,13,22-23H,10H2,1H3
INCHIAUX=BUCJFFQZPGTGPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216310
SCANS=4827
21.60598	21.9548
38.963535	37.917675
43.018906	84.764328
45.031555	11.861821
77.037132	23.918259
79.02076	43.392097
85.027519	39.139259
89.038338	33.987831
91.054062	108.583092
95.048927	47.841873
97.062622	37.079815
99.044731	69.449326
103.053139	33.19413
105.070755	51.385983
107.086082	41.332035
109.064697	38.870373
111.042458	50.872734
115.05407	1375.538574
117.034286	36.148785
121.02829	1221.208496
123.078842	44.967926
127.075287	48.231003
129.070114	54.967533
131.048309	243.44136
135.006882	35.740753
143.048767	586.677917
145.100204	28.647413
159.042114	92.535912
163.039062	1165.377808
187.038925	1181.667603
201.054581	83.932404
209.07959	37.595619
219.065567	108.671135
349.069855	16.039072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216311
PEPMASS=467.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162192 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1N(C(=O)c2ccccc2C(F)(F)F)CCOC1(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H19F5N4O2/c1-14-21(11-30-13-28-12-29-30,18-7-6-15(23)10-19(18)24)33-9-8-31(14)20(32)16-4-2-3-5-17(16)22(25,26)27/h2-7,10,12-14H,8-9,11H2,1H3
INCHIAUX=VXJBCDNRWKMNNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216311
SCANS=4828
70.039581	696.970886
70.064476	117.653534
121.044708	154.189774
127.035637	2481.208496
127.046783	81.843567
130.028122	1650.02478
133.046448	60.854473
139.034515	74.233307
141.050888	978.783203
145.025681	4321.17627
148.426361	12.486203
150.035629	1028.909424
165.053085	165.922928
167.067505	240.064835
172.035904	94.26487
172.967468	37.131634
173.009811	72.407669
173.020905	32557.111328
173.037643	277.69989
173.044464	45.252686
173.460663	29.294069
173.640533	36.020561
173.728546	23.130032
173.915436	29.106192
173.963486	27.156652
174.290955	12.699214
174.358337	17.164505
174.569107	26.689718
175.008179	23.32819
183.059433	65.955658
193.071045	45.55143
196.057053	545.420898
208.093597	940.101807
216.063522	1038.283081
217.047729	2901.828857
226.104218	422.730377
234.08551	286.228119
244.056992	57.946609
252.096497	48.377548
258.071808	286.716431
271.083252	669.055237
284.093262	142.932678
338.09729	71.735954
354.092163	44.313614
368.102936	59.874783
398.117615	4195.967285
447.143127	401.482361
467.150146	3136.230713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216312
PEPMASS=505.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3265234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(NCC(F)Cn2c3c(cc(Br)cc3)c3c2ccc(Br)c3)n1
INCHI=InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)
INCHIAUX=GAQWKARFCURWKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216312
SCANS=4829
28.750755	11.0
52.737839	11.0
72.726501	11.0
78.032875	105.0
94.010078	11.0
105.04528	136.0
107.059792	111.0
116.558777	11.0
119.05957	106.0
122.931053	11.0
123.051239	135.0
132.042908	57.0
135.055817	85.0
137.06958	385.0
137.940338	41.0
144.413589	12.0
146.060303	74.0
146.521927	113.0
148.062943	190.0
148.959747	41.0
149.05368	56.0
153.080429	99.0
163.086929	234.0
163.09523	101.0
168.070938	64.0
173.557709	11.0
179.963867	11.0
183.092224	298.0
244.982208	218.0
246.984421	90.0
281.999634	104.0
292.258698	11.0
304.99527	82.0
319.018188	11.0
322.889893	145.0
335.901855	60.0
335.91626	57.0
337.904205	228.0
351.363678	11.0
355.071106	11.0
361.924744	62.216419
390.579041	11.0
408.053223	73.0
428.064728	11.0
485.960938	221.0
485.985687	366.0
487.974365	372.64151
505.974121	78.0
505.993774	285.434784
507.991058	294.125
534.087158	11.0
572.74353	11.0
731.515686	11.0
734.441162	11.0
868.31189	11.0
959.989258	11.0
1260.500854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216313
PEPMASS=328.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLESTOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F
INCHI=InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)
INCHIAUX=ZPLOQFLCMVIWRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216313
SCANS=4830
39.022396	170.531769
44.049942	31.204756
55.054081	27145.476562
55.062897	111.900154
56.049213	3866.824951
62.659336	25.344702
72.08065	60607.230469
72.090431	919.807739
72.326668	92.164093
72.819565	44.8764
73.150375	11.705218
74.059624	3720.812744
74.376442	16.813705
84.080917	281.748444
92.057297	92.887146
93.033638	106.776939
95.029022	775.678284
97.045525	208.760193
115.086555	9564.578125
115.097733	159.014557
123.023697	14388.785156
127.086639	234.519379
128.106644	573.033875
196.07663	1970.563354
197.061157	693.029724
214.087906	2062.585449
268.134094	1989.157959
311.140564	740.218628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216314
PEPMASS=350.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLESTOLOL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CNC(N)=O)NCC(O)COC(=O)c1ccccc1F
INCHI=InChI=1S/C15H22FN3O4/c1-15(2,9-18-14(17)22)19-7-10(20)8-23-13(21)11-5-3-4-6-12(11)16/h3-6,10,19-20H,7-9H2,1-2H3,(H3,17,18,22)
INCHIAUX=ZPLOQFLCMVIWRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216314
SCANS=4831
167.115311	208.546524
210.122055	96.665108
307.145264	70.296928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216315
PEPMASS=352.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182563-08-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c[nH]c3c2cc(NC(=O)c2ccc(F)cc2)cc3)CC1
INCHI=InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
INCHIAUX=MDMJLMDBRQXOOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216315
SCANS=4832
22.601957	11.0
30.650723	11.0
35.357719	89.0
36.725811	76.0
39.361347	11.0
41.039207	88.0
41.046253	99.0
42.033596	502.914398
44.04932	1424.0
51.239647	119.0
52.076111	124.0
53.039383	88.0
55.054199	4846.0
55.061211	114.0
55.734486	23.0
56.047993	129.0
56.251595	68.0
56.479172	115.0
58.06712	134.0
58.071907	15.0
68.049347	120.0
68.991913	78.0
69.069321	329.0
70.064865	5072.0
70.069298	374.0
70.073685	95.0
70.502945	23.0
71.089699	28.0
71.129425	21.0
79.054001	181.0
80.520584	103.0
81.055954	271.0
81.071175	77.0
83.073387	264.0
93.056175	50.0
94.064789	325.0
95.031616	89.0
95.751045	41.0
96.079979	2072.0
98.096321	13466.0
98.108742	34.0
98.171349	11.0
99.550255	33.0
100.193787	27.0
123.023239	2353.0
123.035561	158.0
125.370529	12.0
125.733063	11.0
126.69294	11.0
131.061142	96.0
134.05925	96.0
151.968994	11.0
164.750214	11.0
182.951218	11.0
188.102493	82.0
188.697495	11.0
192.496323	11.0
197.106232	93.0
200.106827	178.0
243.087677	92.0
255.09227	240.632904
265.114136	78.0
282.110413	115.0
293.099701	123.0
293.110077	111.0
293.140045	60.0
303.132965	95.0
309.137299	132.0
309.805939	24.0
310.132233	103.0
312.63208	11.0
321.139923	861.0
324.316711	60.0
333.450958	11.0
334.165497	62.0
352.18277	2046.888062
352.194183	251.528717
352.206177	34.0
353.557465	12.0
353.923737	53.0
354.251801	36.0
355.420441	35.0
564.31012	11.0
717.935242	11.0
756.550476	11.0
860.84906	11.0
890.425049	11.0
968.612122	11.0
1083.348633	11.0
1091.178955	11.0
1173.22168	146.0
1180.598022	11.0
1241.513672	142.0
1266.060791	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216316
PEPMASS=396.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216316
SCANS=4833
44.049084	104.375984
63.022888	51.215775
63.029903	54.480194
80.049377	160.903046
90.033386	2353.60376
92.050423	67.075508
109.044411	200.88945
115.05545	83.060661
117.045387	132.556641
118.028465	386.614044
120.043358	177.749146
123.023964	661.205078
135.059311	68.230125
145.0392	1855.922852
146.007324	40.841293
146.023849	52956.257812
146.375366	62.081383
146.383011	32.493996
146.666611	17.923929
147.135437	30.122826
147.397598	25.078558
149.076263	94.127266
171.057358	222.462296
189.04628	29.153057
189.066345	62877.777344
189.083435	450.157471
189.466339	113.691803
189.474976	85.856239
189.706192	10.881026
190.002853	20.569731
190.103561	418.035919
190.464508	62.90065
208.11348	2799.917236
234.128525	461.690552
396.172485	3843.091064
396.192352	108.364662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216317
PEPMASS=396.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216317
SCANS=4834
55.054157	64.677681
80.947083	26.614988
97.063988	76.432251
101.061508	41.215889
111.082207	37.800587
191.146225	21.773806
193.062119	62.355492
193.080734	39.696751
251.124878	62.706306
395.2052	43.974712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216318
PEPMASS=374.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC(F)CN1C(=O)C(N)C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2
INCHIAUX=URRAHSMDPCMOTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216318
SCANS=4835
35.924053	11.0
43.384953	11.0
72.081017	123.0
84.788223	11.0
94.436958	21.0
98.038818	311.0
109.044968	439.0
116.045563	72.0
136.056961	416.0
141.043671	80.0
142.239975	11.0
156.038589	12.0
185.321152	11.0
195.034561	49.0
195.06308	79.0
195.519608	103.0
203.065674	164.0
232.092224	927.0
308.59079	11.0
398.741272	11.0
451.24704	11.0
538.291382	20.0
567.822693	11.0
635.839905	11.0
642.447144	11.0
653.658142	11.0
933.219482	11.0
958.238281	11.0
1051.718262	20.0
1293.795532	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216319
PEPMASS=288.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Proxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(c1ccccc1)c1noc(CCN(CC)CC)n1
INCHI=InChI=1S/C17H25N3O/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3/h7-11,15H,4-6,12-13H2,1-3H3
INCHIAUX=OLTAWOVKGWWERU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216319
SCANS=4836
44.984295	20.537722
56.049561	135.129593
58.064911	9361.47168
58.07069	220.854599
58.073879	103.4403
58.612473	20.601629
59.548412	12.182737
86.05735	24.399584
86.064919	18.018034
86.083984	20.875198
86.088272	89.487938
86.096298	87612.867188
86.107338	1564.846069
86.365875	182.48024
86.371719	126.536629
86.435486	10.398115
86.517998	30.378338
86.578979	22.084103
86.597122	16.0273
86.617699	33.917
86.640137	31.492262
86.677002	13.304067
86.68457	19.120018
86.726685	17.585356
86.762871	25.828247
86.771957	16.81489
86.821045	13.305844
86.969345	20.019857
86.990036	23.471018
87.000549	35.364521
87.034683	35.216415
87.047302	41.991657
87.058891	32.168175
87.093269	302.935883
87.192734	22.246702
87.271324	39.215435
91.054031	1123.50769
91.98056	22.126404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216320
PEPMASS=323.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APRINDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
INCHI=InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
INCHIAUX=NZLBHDRPUJLHCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216320
SCANS=4837
20.825359	11.0
23.735863	11.0
42.680233	11.0
49.96489	11.0
58.064728	536.0
61.435795	92.0
72.079681	92.0
72.091682	89.0
84.081062	114.0
85.588409	86.0
86.096146	6629.0
86.102097	102.0
86.109383	28.0
86.608551	11.0
86.652405	69.0
87.006577	20.0
87.192734	34.0
91.053749	253.0
106.064995	709.899658
106.788574	13.0
107.643997	17.0
114.12751	2106.0
114.136536	130.0
114.793556	123.0
115.054535	96.0
117.06971	2052.135498
134.096024	295.0
135.730179	11.0
137.595612	11.0
144.013733	11.0
169.926926	11.0
222.124008	125.0
225.12558	11.0
241.669479	11.0
377.968597	11.0
519.337769	11.0
560.897705	11.0
640.251526	20.0
645.524048	11.0
768.520081	11.0
823.38678	11.0
831.174744	11.0
905.750122	11.0
1095.312622	11.0
1174.99231	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216321
PEPMASS=479.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone acetate, Foamix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3
INCHIAUX=XGMPVBXKDAHORN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216321
SCANS=4838
43.017563	1568.169067
55.018105	231.108124
55.054298	214.360214
59.050041	65.858131
67.053932	73.300735
69.033325	309.881561
71.048531	128.202957
77.038513	131.022171
79.054482	395.114349
81.032043	72.074196
81.069305	389.221039
85.063225	156.521301
87.043564	134.967819
91.053398	345.67099
93.069183	629.836243
95.048508	476.029572
95.084198	369.03363
97.027992	1088.319702
97.065872	111.203506
99.042511	107.170967
101.02301	425.547882
103.054375	51.795074
105.069519	753.420532
107.049049	154.692017
107.08535	292.606049
109.064407	479.461121
112.04966	55.752239
113.063438	80.361603
115.037567	207.179077
115.053818	164.648651
117.070076	111.403458
119.047424	60.291817
121.064262	2562.726318
123.044327	153.624084
123.078651	90.747498
127.055008	77.4375
129.069153	129.13475
131.085052	311.079041
133.065521	96.579399
133.099869	103.206825
135.080017	651.466003
137.061325	269.233734
139.076355	103.346046
141.054855	79.875648
143.085541	345.962158
145.063904	314.054382
145.100769	86.645821
147.080276	1853.920654
148.092224	61.026844
151.074799	438.333771
153.056641	142.334076
153.0914	165.724838
155.085892	100.654762
157.051254	73.953568
157.062042	96.975777
159.080353	959.377747
161.060577	441.277374
161.095245	440.503235
163.073425	97.982727
169.086609	120.095222
171.080307	665.674133
171.116226	47.042286
173.097275	580.547791
181.099915	58.236786
183.077927	84.996284
185.09671	357.562286
187.076645	305.56955
189.092026	57.777538
196.086304	121.322464
197.130951	76.991356
199.076523	76.044952
199.112	65.2136
205.102798	102.682236
207.080765	77.058289
207.117355	204.890015
209.089966	51.808247
209.09668	399.418762
209.133331	65.92701
211.113113	454.963043
213.090897	109.623764
213.127975	1359.907104
215.145065	57.845455
219.083679	85.118523
221.096756	99.393616
223.110916	771.068359
225.128632	860.876648
227.104935	321.706024
227.14502	437.425476
233.097946	57.568008
235.112534	344.177307
235.148941	81.162193
237.091415	54.231522
237.127792	846.412292
238.099106	84.078407
239.141571	266.088806
241.121002	49.929443
247.111908	213.336197
247.147156	111.720161
249.127136	319.574158
251.106644	64.614182
251.144867	231.786102
251.15242	75.699539
253.121307	117.233948
253.159485	131.806091
255.134079	213.317871
259.111908	97.638039
260.12149	209.361954
261.126404	357.322205
263.107635	121.769363
264.14801	116.121414
265.123413	227.011856
265.158173	413.1203
267.132507	50.134609
269.15506	271.955536
275.132843	105.699936
275.144012	894.598816
278.128265	85.33709
278.133514	47.884689
279.136963	249.294907
285.127686	76.169258
288.109955	68.236954
291.138184	96.14296
293.153412	1400.794922
295.13385	88.220329
297.153168	108.198051
303.138153	392.620392
311.163452	469.785858
321.135498	94.471634
321.147827	1294.677124
330.17804	79.176811
339.158844	300.006897
353.171936	71.114891
357.167755	206.128174
381.173828	129.01799
399.172607	58.686523
399.179688	110.728989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216322
PEPMASS=347.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3
INCHIAUX=CXDWHYOBSJTRJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216322
SCANS=4839
43.01778	413.398773
67.054085	78.068497
69.071236	54.053127
71.048645	70.11235
79.053535	730.093262
81.069038	554.830994
83.050583	185.281525
91.053802	237.129654
93.070053	411.688354
95.048981	116.323036
95.086243	158.021027
97.064758	3547.930664
99.043709	99.351509
105.069427	289.174866
107.047882	77.650101
107.086761	106.039436
109.064407	2720.133057
117.069168	26.94923
119.083641	130.87413
121.063797	33.948971
123.079918	354.137756
129.071198	58.80756
131.084167	123.938301
133.066986	55.623978
135.117279	73.424728
142.077667	75.535309
143.086121	198.449005
151.151672	25.0261
159.113815	175.919479
163.111145	150.826263
171.114746	264.151855
173.131714	28.832157
175.110092	70.788681
185.129395	40.677002
187.14798	55.059566
199.109879	22.766579
213.162903	61.716602
225.166168	56.206917
231.177399	59.811485
243.176498	74.860779
269.155396	41.350876
269.190521	135.936203
311.200714	109.583656
329.207489	128.72229
347.221771	132.25528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216323
PEPMASS=391.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL474653 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H26N2O3/c1-24(25,17-27)23(28)26-21-11-13-22(14-12-21)29-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,27H,15-17,25H2,1H3,(H,26,28)
INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216323
SCANS=4840
25.385433	14.368708
43.01897	16.763144
44.286106	27.043039
53.738037	54.376328
56.049362	5195.683105
56.055866	94.911156
56.058506	15.766412
57.033169	1773.025024
57.037666	10.376868
57.046234	44.346745
58.065067	190.198532
68.05114	11.543968
74.009819	14.623644
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74.048492	73.374054
74.059845	32732.740234
74.070007	491.0271
74.31015	59.144554
75.056107	215.99794
75.124733	16.527061
75.170952	14.800989
84.043617	67.495872
103.053139	27.901606
104.056847	33.657715
107.086128	10.897195
110.059296	51.775238
113.057343	17.577301
125.097694	11.20829
153.065796	37.847866
158.059967	15.730678
165.069473	164.872208
166.077515	411.918762
178.079361	33.355129
179.084274	203.768402
181.101242	1179.391724
290.159912	29.538967
346.175873	14.172592
346.18631	161.732849
346.202728	34.99596
389.233063	15.703646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216324
PEPMASS=413.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL474653 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)(CO)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H26N2O3/c1-24(25,17-27)23(28)26-21-11-13-22(14-12-21)29-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14,27H,15-17,25H2,1H3,(H,26,28)
INCHIAUX=WBVDDJXRYCKCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216324
SCANS=4841
21.434679	11.0
27.659773	11.0
35.608448	11.0
41.506378	11.0
49.867237	11.0
81.071167	97.0
91.055008	115.0
93.110718	11.0
105.068642	115.0
123.080856	33.0
123.614616	11.0
126.749504	11.0
139.07341	77.0
143.11795	11.0
151.659348	11.0
179.995468	31.0
215.521332	20.0
218.807892	20.0
221.829163	11.0
254.963623	11.0
296.602936	11.0
305.607239	11.0
345.138336	11.0
414.602264	20.0
472.620026	11.0
481.828827	11.0
483.775208	11.0
490.374939	11.0
520.225769	11.0
552.005981	11.0
572.322632	11.0
620.816833	11.0
653.079956	11.0
687.082214	11.0
807.313721	11.0
812.570251	11.0
850.282898	11.0
922.083252	12.0
936.292603	11.0
961.215942	11.0
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962.989197	11.0
1033.259766	11.0
1055.470337	11.0
1083.514038	11.0
1187.0177	11.0
1208.542603	11.0
1230.349121	11.0
1282.678955	11.0
1285.065063	11.0
1300.039795	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216325
PEPMASS=343.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Stirocainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C
INCHI=InChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,17-19H,6,9-10,13-16H2,1-4H3
INCHIAUX=VIHOHTOSUXOBSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216325
SCANS=4842
41.038635	316.81488
42.03389	402.97879
43.054245	166.421295
44.049519	4090.58252
51.022518	94.98996
53.038395	238.217361
54.033276	260.593842
55.054096	1233.411865
55.061649	48.372948
56.049183	840.636414
56.058125	12.307864
58.065174	320.650513
60.044193	1192.707397
65.038094	510.328217
65.051224	32.556633
65.463097	25.387506
67.041542	96.640533
67.054062	1833.103027
67.058998	74.597633
68.634354	37.298195
70.064751	259.300659
70.327744	54.276829
72.045158	28.216976
72.080673	1468.908081
77.038467	1817.359375
79.054092	3689.417969
79.061432	120.777252
79.070892	73.523552
80.04866	162.556519
80.062225	122.486961
82.064735	2352.437744
82.771484	20.135019
84.080315	492.736816
86.096191	6340.302734
86.108521	139.81073
86.960075	21.571911
88.075272	57.736942
91.053795	12830.260742
91.063889	209.917465
92.049095	92.484863
93.069763	635.905029
95.085243	3985.023438
96.081062	330.637482
102.090851	1555.074585
103.053665	1060.406372
104.049187	1778.770752
104.060188	80.748161
104.107384	264.992218
105.045685	137.43602
105.057373	34.430225
105.06945	537.688049
105.08152	25.822948
106.064537	510.657135
114.127304	1241.968384
114.145561	12.227017
115.054146	7588.26123
115.062225	152.235046
115.067772	78.95536
115.242241	20.72139
116.049866	252.060364
116.062096	57.227844
117.069641	9516.84375
117.076523	90.610359
117.086639	115.706581
118.064323	343.007446
118.071251	255.221161
118.278946	13.142503
120.080742	2562.934814
120.091171	92.701462
127.053085	378.683258
128.061996	1559.76709
128.143097	8613.80957
128.152344	127.326942
129.069672	5660.828125
129.08461	48.242306
130.06543	398.637054
130.081146	143.654419
132.081009	457.87384
132.089828	43.946445
140.063461	28.915636
141.069641	1292.072754
142.064545	91.195862
142.067307	96.515282
142.082382	205.364639
143.085129	502.851898
144.138107	297.414307
145.06488	141.50415
145.100449	194.620026
146.154297	78.841209
152.061447	237.17749
153.069733	3118.595947
153.086258	27.367689
154.065018	24.658472
154.078201	663.68573
155.059891	256.002441
155.073105	177.384705
155.085526	7787.835938
155.0952	86.540962
155.475159	12.359657
156.040543	22.588966
156.08078	2711.725098
157.10141	1027.487061
165.070099	2669.058105
165.083771	39.749111
166.077667	3786.641602
166.096054	51.243202
166.959518	14.214805
169.081146	64.860298
169.094147	69.245316
170.096603	3231.781738
171.115921	113.104332
174.130432	16.798683
178.07811	102.035141
179.085388	543.29071
180.094086	79.873039
181.101456	2220.009277
182.096893	491.310242
183.097382	134.842499
196.112457	855.608276
198.128174	5586.008301
198.140335	45.843151
198.151611	32.752804
200.143951	123.83168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216326
PEPMASS=513.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216326
SCANS=4843
327.166199	80.649673
396.264374	52.688763
414.272186	3794.236084
414.292938	100.919601
415.628662	16.073639
440.250061	91.394897
513.341675	439.149414
514.353149	19.278318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216327
PEPMASS=491.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216327
SCANS=4844
26.583414	14.476497
41.03883	160.593506
43.05405	637.104675
44.049545	6107.630859
57.03376	704.484253
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100.111984	2898.48584
103.053909	205.05423
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382.247375	147.067245
392.290588	5361.853516
400.257477	338.162903
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401.276215	84.051582
418.271729	506.572479
473.348663	57.771378
474.333038	1192.876831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216328
PEPMASS=455.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezlopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2C3CCN(CC3)C2C(c2ccccc2)c2ccccc2)cc(C(C)C)cc1
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INCHIAUX=XPNMCDYOYIKVGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216328
SCANS=4845
39.023262	231.252121
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233.173096	56.143799
234.142349	55.850353
248.143951	151.872665
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273.195312	92.761742
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276.174316	1300.537354
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291.19101	52.434608
329.187469	64.825264
384.232452	190.242386
455.306702	21591.953125
455.333618	196.79071
455.94223	17.878588
456.280304	26.080807
456.823669	23.04253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216330
PEPMASS=356.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=repirinast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc1)c1c(c(=O)cc(C(=O)OCCC(C)C)o1)c(=O)[nH]2
INCHI=InChI=1S/C20H21NO5/c1-10(2)7-8-25-20(24)15-9-14(22)16-18(26-15)13-6-5-11(3)12(4)17(13)21-19(16)23/h5-6,9-10H,7-8H2,1-4H3,(H,21,23)
INCHIAUX=NFQIAEMCQGTTIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216330
SCANS=4847
68.997314	207.818344
105.068024	94.309166
115.053696	89.075104
141.068268	261.261627
148.076675	261.41452
153.057129	158.483582
155.072556	187.063858
158.060455	184.746765
167.070816	182.68483
171.042526	429.183899
194.063232	88.353615
197.081116	84.631065
198.055954	1110.752197
216.068909	68.428871
224.071854	108.21154
241.047821	57.970158
242.084717	89.566673
268.060059	249.750229
286.070923	23528.080078
286.086853	72.47126
287.52655	23.302538
356.149506	366.813629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216331
PEPMASS=477.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone valerate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3
INCHIAUX=SNHRLVCMMWUAJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216331
SCANS=4848
43.017414	400.748749
55.054863	156.139801
57.033199	192.811279
57.069469	1129.531738
67.054039	604.532227
69.070221	519.322998
77.038521	233.482208
79.054657	397.36438
81.06913	256.217346
83.049469	243.553101
83.085609	212.671494
85.063789	212.678436
91.053581	978.700134
93.069458	1042.749634
95.085335	1236.361694
103.07531	435.042542
105.069977	1456.58374
107.049171	300.943573
107.085297	1792.984253
109.063057	104.237915
109.101471	919.811279
115.053871	81.440521
117.071037	373.986389
119.085983	1895.865234
121.064644	2155.658691
121.101402	709.238037
123.080154	904.993896
128.062546	319.634125
131.086151	359.56369
132.056931	259.216797
133.102249	623.856506
135.080063	1406.91748
137.096252	391.105347
142.079025	184.146469
143.084229	385.693176
145.062912	238.944138
145.100708	214.258194
147.080383	4006.552979
147.115265	63.650082
149.095139	176.958038
153.091629	290.636475
155.086624	169.839355
157.101776	65.783211
158.071289	285.377899
159.08017	1887.216431
161.062469	127.797112
161.097244	817.107239
163.113678	154.559189
167.087555	133.454697
167.106094	365.124695
171.081024	1901.381958
171.116455	150.167587
173.096359	1166.822388
175.113846	116.559479
181.101562	118.496384
182.073227	143.47554
185.095825	864.15094
187.075317	931.370056
191.086853	98.944138
193.102112	120.916061
197.096085	463.807587
198.110779	124.790161
209.095749	524.943604
211.11142	306.894928
213.127548	307.042236
217.101334	87.979156
221.09201	101.244858
223.112625	801.350098
225.12944	164.748474
227.107971	152.874374
235.108459	251.769592
237.126221	163.573654
239.107269	225.320999
239.142868	286.277588
247.113739	104.265701
250.132767	262.384644
251.109253	91.1259
253.157455	416.420227
259.111053	173.790726
261.126068	479.259033
261.163635	70.82518
262.144257	62.321846
263.141968	1127.360718
267.176636	160.615341
273.12793	92.377426
273.161652	111.139801
274.13205	177.387543
275.14151	511.323822
277.157867	870.126221
279.138947	84.99305
279.174347	3041.009766
289.158112	320.070038
291.137421	89.923012
291.174866	526.919067
295.136017	108.398552
295.169861	302.802917
301.156433	397.811859
304.141602	111.076706
307.167023	287.846039
311.163666	49.524456
319.170532	1145.050903
337.180511	542.816772
355.194244	93.139801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216333
PEPMASS=487.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFTR corrector 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)c(-c1cc(F)ccc1)nn(CC(=O)N(C)c1cc3c(cc1)nc(C)o3)c2=O
INCHI=InChI=1S/C27H23FN4O4/c1-4-35-20-9-10-21-22(14-20)27(34)32(30-26(21)17-6-5-7-18(28)12-17)15-25(33)31(3)19-8-11-23-24(13-19)36-16(2)29-23/h5-14H,4,15H2,1-3H3
INCHIAUX=XRPSUWYWZUQALB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216333
SCANS=4850
63.024361	190.319473
104.049255	182.459488
115.052849	87.886803
118.027351	56.503014
121.027359	198.402542
123.023209	142.458801
124.055191	1097.642334
132.043915	1563.569214
146.02388	4541.923828
147.036728	279.497986
148.039429	138.043533
150.035034	1784.390625
160.074448	291.541199
174.054794	580.617554
199.058731	224.447433
221.072769	39.37709
226.065948	614.701904
239.059814	87.182182
240.041245	49.62291
240.07135	116.094444
241.078064	432.101135
242.055969	222.664795
242.063293	571.802734
249.067581	252.448105
252.070801	140.257874
268.06366	219.290024
269.072266	10043.577148
269.109131	108.981247
270.09436	255.025833
297.103851	69409.625
297.124298	689.607544
297.524323	36.276623
298.279633	19.339584
298.557709	36.289352
325.098358	2677.911133
326.113464	62.830547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216334
PEPMASS=292.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AQ-13 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216334
SCANS=4851
22.20591	76.69986
44.049622	96.504715
58.065166	2484.62793
58.072388	143.090485
77.038322	95.429337
86.09626	18095.158203
87.090843	116.635689
100.111496	382.598389
114.12738	3861.360596
128.049255	192.933685
155.060333	213.076172
156.068161	489.68576
164.025589	5005.61377
166.022095	116.158073
191.036896	1732.29126
203.036148	83.840538
207.069595	76.55822
219.0681	4965.309082
219.086288	45.844669
292.157776	545.230164
292.170715	57.62328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216335
PEPMASS=575.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-142086 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=N)N1CCC(Oc2c(C(N)=O)cc(N(CC(F)=Cc3cc(C(=N)N)ccc3)S(=O)(=O)CC(=O)O)cc2)CC1
INCHI=InChI=1S/C26H31FN6O6S/c1-16(28)32-9-7-21(8-10-32)39-23-6-5-20(13-22(23)26(31)36)33(40(37,38)15-24(34)35)14-19(27)12-17-3-2-4-18(11-17)25(29)30/h2-6,11-13,21,28H,7-10,14-15H2,1H3,(H3,29,30)(H2,31,36)(H,34,35)
INCHIAUX=MTJXMCACYDBYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216335
SCANS=4852
56.049889	213.845032
71.059792	79.721497
84.067429	223.256165
84.080116	620.287231
111.09272	167.439896
113.107338	162.957123
125.108604	134.448654
126.115173	646.838928
329.140259	186.513657
412.21524	165.018356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216336
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2
INCHIAUX=KMPWYEUPVWOPIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216336
SCANS=4853
41.03828	90.0
48.116116	11.0
55.042484	101.0
55.055302	118.0
65.038605	107.0
67.054222	341.0
68.049393	376.0
77.038322	62.0
79.053879	954.0
79.159111	58.0
81.056801	12.0
81.069504	546.0
82.065712	249.0
86.05957	87.0
86.096001	116.0
91.053246	105.0
96.078369	108.0
97.766838	11.0
105.071487	109.0
109.067558	99.0
128.050095	73.0
130.064514	578.0
132.083755	151.0
142.065048	57.0
144.080795	76.0
155.900345	39.0
156.074936	130.0
156.080826	42.0
156.2771	47.0
166.02356	105.0
166.068085	49.0
167.07309	188.0
170.095627	82.0
172.073914	62.0
182.090332	11.0
184.077332	106.0
204.466187	11.0
205.093246	121.0
205.76181	56.0
220.113708	110.0
224.128067	126.0
231.103775	29.0
234.133133	196.0
236.144989	87.0
248.144058	139.0
253.141891	63.0
277.169434	421.835541
294.462708	92.0
295.181793	1586.937622
295.189514	185.062378
295.971222	32.0
296.178741	163.0
298.573547	34.0
306.800903	20.0
466.677246	12.0
602.814026	11.0
919.651245	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216337
PEPMASS=422.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sufotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C20H31N5O3S/c1-24-20(22-19(23-24)16-29(2,26)27)21-10-7-13-28-18-9-6-8-17(14-18)15-25-11-4-3-5-12-25/h6,8-9,14H,3-5,7,10-13,15-16H2,1-2H3,(H,21,22,23)
INCHIAUX=JEYKZWRXDALMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216337
SCANS=4854
42.034763	167.693314
55.05368	146.544434
56.049316	898.523438
57.044746	359.950562
69.045067	817.923706
77.038567	316.296661
79.054474	381.193573
80.048607	155.333511
81.045029	292.154144
82.038261	95.328773
83.061134	315.662292
84.055801	308.919006
84.080849	4388.363281
91.054237	1047.027466
93.069519	228.193573
95.059433	261.644409
96.054565	118.495529
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98.059013	80.873749
98.071693	210.288269
98.096359	703.076782
103.05352	93.504471
105.07074	173.824295
107.048851	3197.660645
107.062408	121.905846
110.071304	334.608093
111.053902	104.887428
111.066284	2932.452881
111.078636	437.667023
112.066521	114.022621
112.074478	3203.939453
112.087486	560.777649
117.069771	343.551056
119.048279	247.502289
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120.057846	357.508667
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124.086472	433.270599
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146.0728	439.720001
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153.130066	108.013145
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167.093353	1954.507568
167.105972	79.684372
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217.110947	60.072067
227.126114	132.756439
229.107941	2398.817139
229.125198	127.026825
229.144394	600.600525
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240.135483	101.270386
241.145645	649.668945
243.123169	500.089478
245.100266	116.68911
246.147018	139.612839
256.902924	32.486588
257.139557	14143.227539
257.161682	73.62178
258.147247	20408.576172
258.165649	69.58548
259.341614	11.391899
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273.134918	726.786865
273.183594	80.446083
275.150848	154.251968
293.094177	133.463974
293.101471	76.608101
309.102539	325.456665
337.006134	10.536034
337.132812	17590.783203
337.14505	288.445953
337.158722	100.455696
338.775879	41.711731
339.127838	364.440796
339.148865	252.86937
339.368744	33.58548
342.228149	897.293091
343.245239	85.472908
422.222351	33537.382812
422.24527	188.715927
424.155151	26.063126
424.982819	23.319832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216338
PEPMASS=399.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
INCHI=InChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3
INCHIAUX=NCMIPRCQUMYAEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216338
SCANS=4855
41.037407	18.017172
44.050026	404.48407
51.023972	255.641434
55.017269	147.926086
55.054379	616.428528
56.049141	299.466248
58.066574	96.655525
67.054146	772.688599
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69.070305	703.352051
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72.043907	200.140594
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77.038322	96.846046
78.033897	7705.626953
78.044754	136.162323
80.049515	324.518341
81.058212	79.741936
81.070305	836.496399
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84.08017	250.141144
93.070236	78.074921
94.065079	2381.074463
95.085594	881.375488
96.044815	788.304504
96.080719	158.857437
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104.049187	701.167664
105.044472	499.985046
106.050888	85.346092
106.065536	132.119446
107.060364	741.496155
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132.068344	1242.724365
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137.095703	3454.876221
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139.111588	73.837486
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147.105133	84.17823
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149.107407	4645.207031
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154.123032	394.219482
155.125854	79.349953
161.093201	154.566971
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166.122375	3524.44751
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194.117523	3501.450439
208.168335	118.854332
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236.154633	46.677891
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279.206207	5247.37207
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305.221863	1188.233643
306.218353	61.197071
354.220093	83.542007
397.261505	224.441437
398.257355	53.299816
399.256348	221.464676
399.275421	31159.060547
399.297943	150.93544
399.865387	14.631829
400.99054	14.230297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216339
PEPMASS=400.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vactosertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1
INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216339
SCANS=4856
55.054222	50.760601
63.022804	119.319206
65.03801	147.089996
69.069084	23.209156
75.023682	43.324112
77.038742	61.624027
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115.001045	93.957886
116.048065	149.560303
117.044464	375.725739
117.057716	265.72934
118.065308	2850.84375
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133.075562	51.357582
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170.99028	99.46582
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179.061005	96.316002
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184.007614	122.18206
184.01561	6519.910645
184.031097	88.110886
186.013	4313.716309
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196.087936	151.653152
198.150024	40.521885
207.066055	50.579216
207.079742	103.464394
208.086594	54.003273
219.079422	83.621887
220.085129	133.085434
221.081421	217.955612
221.093643	68.082222
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233.082794	232.935577
233.093872	162.037827
234.105606	113.059479
235.094284	73.140236
235.098923	111.75457
245.072998	20.490389
246.085846	49.401764
247.099823	153.04335
248.092972	274.434296
249.100586	2193.107666
261.100983	31.796284
262.108429	171.763474
265.104645	29.256281
272.08783	44.982025
274.097443	229.799011
288.110657	723.90033
288.120575	28.947803
289.06073	64.963715
289.091797	25.04108
289.10199	158.66713
289.119812	52501.101562
289.14032	475.8396
289.62204	39.185204
289.987091	28.278812
290.150269	56.159924
290.3125	17.160883
290.344421	21.569883
291.166626	21.101244
291.335815	20.276142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216340
PEPMASS=263.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cibenzoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
INCHI=InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)
INCHIAUX=IPOBOOXFSRWSHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216340
SCANS=4857
42.036369	69.837402
44.049976	1091.708984
55.041885	108.834778
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67.041115	90.925774
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77.03875	113.677055
83.061234	100.624588
84.067703	456.093933
84.079727	19.39221
89.038269	55.926239
91.054314	4506.189941
91.065781	43.769459
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103.05426	73.372253
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105.071335	123.556778
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115.054337	8999.036133
115.065613	112.696442
116.04982	121.863693
127.053459	100.740128
128.049271	52.58506
128.061554	264.970428
130.065933	319.987518
140.052979	134.035568
141.069916	89.66259
142.064072	121.403862
143.073746	410.575836
152.062897	52.360889
154.062851	94.502251
156.079147	106.201447
157.077164	115.249405
158.083817	132.671478
165.069626	148.884537
167.086349	201.615417
168.080582	222.132446
168.102432	56.611343
171.09166	1253.179443
178.077393	1730.782959
178.086563	185.280472
185.107147	1570.889526
186.116104	529.340515
191.084991	496.604492
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202.078781	127.419739
203.086075	247.035583
204.09758	79.582306
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208.112732	62.898972
215.084763	125.500122
217.086868	99.810661
217.098648	110.469139
218.096786	412.27066
219.103302	1048.032959
228.095673	54.646526
229.096832	105.951073
229.104034	115.31115
230.093979	127.820175
231.101242	68.511383
231.105392	162.506149
244.112244	351.451691
246.127609	567.740723
261.136688	170.477081
262.149445	106.34095
263.154663	13502.685547
263.206787	19.959921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216341
PEPMASS=298.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palatrigine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1nc(-c2c(Cl)c(Cl)ccc2)c(N)nc1=N
INCHI=InChI=1S/C12H13Cl2N5/c1-6(2)19-12(16)17-11(15)10(18-19)7-4-3-5-8(13)9(7)14/h3-6H,1-2H3,(H3,15,16,17)
INCHIAUX=XJQJAFGEQVKYNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216341
SCANS=4858
42.025349	46.849667
43.029518	3963.824463
43.089783	27.639938
45.045464	146.63472
58.03994	2167.414307
68.02494	390.235596
85.05043	156.944275
101.949249	83.027527
102.033859	82.968231
116.047119	72.164612
122.999878	669.308105
123.009102	118.345375
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139.014694	75.972969
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156.960922	822.26532
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210.981628	1045.173584
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220.039215	300.620026
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256.015137	34453.238281
256.034576	152.414108
256.043518	64.239304
257.029358	14.15174
257.201202	12.906004
257.715668	28.014538
258.012726	6059.792969
298.06073	365.381439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216342
PEPMASS=336.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfanitran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
INCHI=InChI=1S/C14H13N3O5S/c1-10(18)15-11-4-8-14(9-5-11)23(21,22)16-12-2-6-13(7-3-12)17(19)20/h2-9,16H,1H3,(H,15,18)
INCHIAUX=GWBPFRGXNGPPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216342
SCANS=4859
65.039238	454.085449
92.050148	380.499268
93.033943	131.82901
108.04438	294.768036
134.060379	477.9086
198.021851	113.953926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216343
PEPMASS=357.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS 15435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2
INCHI=InChI=1S/C20H21ClN2O2/c1-23-18-10-9-15(21)12-17(18)16(7-3-2-4-8-19(24)25)20(23)14-6-5-11-22-13-14/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25)
INCHIAUX=BYQANTGKEVLUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216343
SCANS=4860
41.039288	200.196426
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55.018864	133.4263
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240.043701	69.602394
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304.087555	178.60939
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339.125916	4249.104492
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339.144012	66.785873
339.155029	32.445675
357.134918	657.857788
359.134491	106.63871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216344
PEPMASS=373.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1
INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)
INCHIAUX=AVLYNJZZQYEFEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216344
SCANS=4861
51.023083	102.853218
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236.027664	60.690323
241.056168	732.878845
251.037231	43.591991
267.955933	13.611306
268.064728	12234.714844
268.084686	223.573776
269.959259	10.267531
270.434906	27.632431
280.064728	631.942505
373.123352	759.418091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216345
PEPMASS=391.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY 61-3606 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1
INCHI=InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
INCHIAUX=JWQOJVOKBAAAAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216345
SCANS=4862
66.03344	54.928757
69.045273	68.537094
80.037529	63.700428
81.045441	147.804718
83.059532	173.599762
93.044563	794.973145
106.02932	141.091614
108.031746	421.621277
108.056381	159.32959
111.054665	62.712215
118.039825	219.904205
120.055954	75.523705
121.039864	732.754761
131.023529	108.919472
135.043152	42.970478
146.035065	1090.556641
155.061066	71.328049
156.067749	175.791962
163.059433	96.281082
164.070633	67.620819
167.05838	48.606232
168.067322	165.205597
184.063065	103.425255
185.071426	164.704437
187.061295	254.949234
198.074875	83.692528
198.081329	49.873062
213.065964	839.729187
227.068558	67.476074
228.088409	270.161285
229.09758	2172.226562
230.118454	32.882092
237.065887	207.141388
238.057663	30.296396
238.072357	2399.197266
246.123657	71.682625
251.06958	92.861275
253.083862	83.785835
256.071564	194.140137
256.100159	82.943687
263.067688	91.899872
263.086853	66.52166
264.078003	74.259865
271.119324	438.182617
272.10379	1428.989868
285.100037	33.996368
291.063629	155.669006
291.084686	27.371204
301.089203	211.255569
303.121368	62.69791
308.092285	295.875854
313.096527	181.391068
329.09198	699.841492
330.097595	2771.056641
341.089447	116.044998
342.099579	409.484528
343.098267	111.490135
344.077942	46.898579
346.130524	79.186325
347.121979	44.817966
348.146881	39.211269
349.151154	27.625174
357.099121	48.180439
358.093872	6569.502441
358.135681	28.230471
359.124786	152.138275
360.432465	22.693163
374.092255	54.871353
374.124847	27367.441406
374.148224	184.126755
374.192505	27.557474
374.241089	11.670596
375.495422	14.317285
375.872772	11.256401
376.284607	33.960861
391.151093	2005.605103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216346
PEPMASS=484.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lenampicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1
INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)
INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216346
SCANS=4863
29.608622	11.0
33.147453	11.0
87.544785	11.0
106.065018	262.0
106.149658	30.0
137.039078	73.0
161.066635	91.0
162.0448	70.0
165.06369	99.0
182.024643	117.0
182.934814	12.0
196.03772	161.0
250.052765	217.0
268.141083	74.0
277.09256	11.0
303.968445	11.0
327.0755	96.0
327.095398	67.0
367.171143	116.0
372.099091	109.0
440.128998	34.0
445.029785	11.0
491.439606	11.0
561.231873	11.0
690.749817	11.0
692.005249	11.0
1093.450928	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216347
PEPMASS=462.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lenampicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1
INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)
INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216347
SCANS=4864
43.018162	4478.280762
43.022724	190.692154
53.039139	130.261414
59.048988	31.362844
62.007519	48.941719
63.007046	48.168251
65.0364	44.396076
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69.044228	42.275257
70.029625	54.516018
70.064957	718.316833
71.048943	86.226486
71.990211	33.20245
74.005669	647.239929
74.119217	53.26865
77.037613	323.84671
79.0541	3533.103271
86.006912	631.003784
87.02681	1013.591614
91.053963	1915.257324
91.066483	56.771923
94.065132	183.035568
96.042526	37.758598
98.060448	185.356018
99.04454	192.551239
103.055	53.482048
106.065125	35332.558594
106.077797	290.495911
106.139122	27.748287
106.52549	29.508432
106.992409	27.083105
107.061012	58.886005
107.393753	23.887772
109.076736	75.618561
113.023209	3083.813965
113.029564	87.500031
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114.000694	3676.541504
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114.037025	7022.182129
114.05481	178.878784
114.998032	67.847122
115.020828	76.101295
115.995911	90.463402
116.032471	137.005997
116.070633	177.626175
117.057335	405.558258
118.041367	187.609589
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119.048866	699.255432
121.009995	621.539185
122.059013	286.612122
123.026535	89.807846
126.036057	38.809742
128.050583	407.793976
130.065826	166.678238
131.04863	204.198837
131.072006	60.717754
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137.041	454.503754
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139.087448	129.750854
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162.03717	578.810547
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165.067047	783.388123
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169.043915	172.009872
170.030518	25.099714
173.072113	44.811283
174.054535	4011.614746
174.073456	32.877567
175.063187	100.582664
178.033264	112.491417
183.077164	57.565018
185.071671	68.039841
187.050476	58.605145
187.055481	91.959084
188.060501	483.150665
190.031281	214.422806
190.099075	81.590103
192.047836	2547.172607
193.061478	234.426178
198.022888	51.728611
205.042953	107.475014
206.047958	86.525101
211.065903	87.400223
211.072754	437.624725
213.06572	37.774052
215.046997	94.293182
217.042419	127.7565
218.02713	980.039612
231.075882	144.454025
242.062729	106.236763
259.087402	355.40567
259.094879	114.144524
261.10495	116.053207
276.091431	96.320061
277.103363	61.81673
279.096893	35.54113
288.072388	89.385803
289.102478	64.477715
305.089874	30.577997
305.095856	181.012772
305.105896	78.031738
333.090454	152.175903
334.09256	68.023613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216349
PEPMASS=447.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD 7009 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)
INCHIAUX=JRHUUZPSMQIWBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216349
SCANS=4866
41.03828	100.404686
42.034225	76.473427
43.055637	51.858635
44.049732	3085.43042
44.056526	57.391262
56.049458	488.670441
57.036163	55.625542
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58.065228	6746.654297
58.074448	202.327393
68.049774	247.652512
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72.043442	92.464943
72.080803	20353.160156
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72.625381	17.957844
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73.07769	91.777306
73.247643	22.781773
79.547813	12.878532
80.049599	95.273888
81.03418	50.326534
82.065315	460.349579
84.045288	248.044693
84.080841	935.203857
85.076057	183.038895
85.088013	77.116257
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87.091484	793.630737
88.039177	4801.20166
88.049042	119.500275
88.07756	51.357773
95.061584	58.811131
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100.077637	287.888
102.090973	419.687073
103.053383	88.536934
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132.043396	114.256294
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140.094223	83.435486
141.102203	646.316833
146.061386	75.377037
154.109512	161.218491
155.117844	1044.009888
158.059937	169.456512
167.118301	138.53978
169.131699	173.935974
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199.145004	76.918167
203.117157	144.533432
219.113144	1801.970215
228.133621	23.781338
231.115707	87.328461
245.128738	394.073273
304.165863	4081.137207
304.190277	73.617325
330.181946	7462.502441
331.016174	14.657797
331.206299	22.206144
331.296387	15.340356
347.018616	30.408485
347.120331	43.040249
347.208099	39535.425781
347.229187	359.483063
348.020325	30.954792
348.193878	20.163225
348.457825	14.900822
348.548218	34.278812
348.571136	11.928771
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348.959045	22.134195
349.207611	46.406174
349.850708	18.146568
373.188263	404.963776
390.815582	13.212186
391.198334	19298.712891
391.223206	115.628448
393.199768	207.961899
447.259705	206.252472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216350
PEPMASS=473.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
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INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216350
SCANS=4867
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69.069679	84.597008
79.055183	117.31945
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161.095184	185.008392
167.087036	53.655407
171.07991	265.460846
173.097244	76.045113
177.091644	42.017006
179.086975	52.053848
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193.100937	42.464611
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211.112869	117.025414
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222.10498	127.665924
225.122025	97.017433
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235.111969	75.41864
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239.14473	49.324162
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263.144135	76.05838
273.123657	82.44577
277.155426	185.657608
291.173431	337.489594
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293.156586	58.018421
301.158051	155.687439
307.17041	85.030846
309.182373	32.076588
319.167236	178.883347
319.174164	43.981033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216351
PEPMASS=495.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216351
SCANS=4868
120.967163	33.908192
415.192017	23.193077
477.147614	73.866783
495.153381	252.601242
495.158997	101.869339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216352
PEPMASS=338.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6053100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1
INCHI=InChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)17-21(22-25)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,25H,7-8,13-17H2,1H3
INCHIAUX=RKIPRMWYKDVBLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216352
SCANS=4869
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98.095436	71.983162
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112.098465	206.559906
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113.107361	12585.166016
113.117004	108.154312
114.032059	15.336041
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116.761429	13.435717
117.057175	47.056145
212.130966	35.959148
263.152588	26.857477
277.170746	15.246714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216353
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216353
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216354
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016216354
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SCANS=4871
148.008453	47.450733
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438.035522	198.626389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216355
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216355
SCANS=4872
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216356
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=SSXKMHRQMSCUCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216356
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326.174713	27.686647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216357
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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INCHIAUX=NKPHEWJJTGPRSL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216357
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016216358
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216360
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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239.178741	67.342079
245.190216	82.499962
247.133026	267.802521
269.187561	172.815735
269.225922	711.775879
283.167419	89.078941
283.247986	99.710548
297.185181	118.158028
307.153931	594.686218
340.273529	90.447411
407.330872	390.210358
435.329468	256.091919
453.336334	204.213623
513.358398	4666.381348
513.390869	167.977814
513.453735	68.763176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216361
PEPMASS=292.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216361
SCANS=4878
36.354549	32.0
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164.026779	4845.0
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191.037689	1479.0
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219.067642	4783.147949
221.057343	89.0
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263.918427	11.0
290.138611	89.0
292.159027	465.482147
293.156067	22.0
294.157288	99.0
296.318909	24.0
320.034454	143.0
693.552612	11.0
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886.577026	11.0
918.607666	11.0
974.406067	11.0
1016.759033	126.0
1265.74646	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216362
PEPMASS=575.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MTJXMCACYDBYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216362
SCANS=4879
56.058151	127.410255
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276.160431	82.707695
451.110748	143.366913
453.241119	228.368469
576.213013	110.699089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216363
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
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INCHIAUX=KMPWYEUPVWOPIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216363
SCANS=4880
39.037724	242.625534
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53.048252	564.604858
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115.056145	551.063416
117.071304	66.521187
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124.113281	272.692474
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154.06514	1157.036133
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156.043228	72.768089
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166.02533	28.612108
166.066803	351.149231
166.124512	94.738396
168.080978	906.914551
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204.080933	107.968796
206.096954	111.629944
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210.126541	47.501213
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218.103226	71.334045
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222.126404	34.926132
223.122421	407.78064
234.1297	511.134796
236.144424	91.119522
246.129562	32.089645
249.133652	43.764351
277.170471	3344.282471
277.184906	68.850113
278.167511	294.819122
295.181	9209.132812
295.201569	79.88723
296.343262	24.495918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216364
PEPMASS=422.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sufotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
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INCHIAUX=JEYKZWRXDALMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216364
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216365
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216365
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373.122009	919.20575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216366
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
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INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216366
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289.612	35.889164
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290.103455	50.071667
290.319092	41.801033
290.498657	29.925102
291.038818	39.967697
291.489716	26.241589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216367
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=XJQJAFGEQVKYNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216367
SCANS=4884
43.042179	6305.045898
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258.012299	5032.882812
298.061401	303.214294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216368
PEPMASS=336.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GWBPFRGXNGPPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216368
SCANS=4885
43.030712	93.160652
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198.02446	87.623138
219.096542	52.057228
318.133698	38.117226
335.17807	46.068401
335.188263	41.78046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216369
PEPMASS=357.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BYQANTGKEVLUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216369
SCANS=4886
39.037807	193.640442
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321.114502	425.039948
322.098114	1166.022095
322.171783	54.134083
324.087555	40.747902
339.125549	6093.708496
339.13736	158.942474
341.146576	51.85854
357.135956	774.952637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216370
PEPMASS=399.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NCMIPRCQUMYAEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216370
SCANS=4887
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400.714996	21.429907
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401.304108	36.936447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216371
PEPMASS=391.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY 61-3606 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JWQOJVOKBAAAAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216371
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216372
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016216372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216372
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216373
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216373
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162.038162	566.923279
163.057816	54.89357
164.05365	1500.695557
165.065964	300.734619
166.048248	62.912029
173.052002	102.738991
174.03894	60.732273
174.054886	3254.079346
174.085983	49.070862
175.018738	63.987175
175.191635	13.491214
185.070724	80.560532
186.075363	21.94803
187.051636	322.418671
188.060562	327.037445
188.066895	73.887451
190.031479	299.861786
192.047867	1981.532471
193.0616	120.244507
197.041687	43.153969
211.070389	343.335114
214.071655	64.158653
215.049744	181.412247
217.063736	47.696022
218.021347	24.58161
218.030609	315.782928
227.116852	25.15489
232.079559	74.469627
245.041382	61.926258
259.089539	630.4422
272.117157	35.105469
277.100037	112.570885
278.106903	81.509369
287.08551	95.529572
288.090302	42.536839
289.100891	202.720642
304.089722	24.095896
305.092133	173.494629
305.098083	120.760628
307.091125	103.09436
322.119843	19.143164
333.091125	115.314896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216374
PEPMASS=447.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD 7009 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)
INCHIAUX=JRHUUZPSMQIWBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216374
SCANS=4891
42.046654	298.221222
44.05896	95.242966
44.062347	2400.11499
55.062317	61.929401
56.058147	342.071075
57.079197	226.327118
58.073524	6086.903809
68.055038	145.850067
70.070938	997.296021
72.043694	53.030834
72.086525	18177.308594
72.092148	40.805115
72.097191	251.502975
73.040741	21.298046
82.069153	854.842285
83.039528	135.064316
84.047661	95.645859
84.085175	685.83551
85.079262	298.848389
87.094688	614.02356
88.042793	4402.640625
96.083008	301.632507
97.078468	82.861069
98.063148	456.665802
98.098991	673.202087
100.077629	756.081848
102.034973	11.116605
102.09317	524.125793
111.06855	145.070068
111.094398	123.760223
112.0774	523.343506
113.072678	187.800949
125.083275	81.078255
125.107872	86.319038
125.120338	85.599258
126.083679	107.807945
126.09127	103.004066
128.094757	118.916687
128.108459	40.718735
130.065735	355.354584
131.082504	253.79895
132.044815	118.083145
136.076279	81.240639
141.102112	1008.098145
154.110168	229.879303
155.117264	670.101746
169.13385	414.185638
199.145844	56.660675
219.112762	2067.078369
226.156372	224.322403
231.112015	187.321381
233.129211	76.851013
245.128311	221.395081
304.16629	3489.076172
305.658539	30.294428
330.181396	7457.898438
330.197723	182.182892
331.170349	156.697998
346.903717	31.022108
347.20816	39989.632812
347.221802	11.479397
347.231049	235.323776
348.188263	55.761719
349.197998	58.64455
349.21875	292.113434
349.858673	13.6255
373.188141	497.055389
391.197815	19263.783203
391.217285	253.323242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216376
PEPMASS=473.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216376
SCANS=4893
69.076408	129.69281
91.05706	154.503067
95.087364	100.312439
97.067642	114.722374
98.986458	343.653168
105.072983	175.765915
107.051079	68.048477
107.087921	87.65728
109.06488	55.257889
110.98571	87.777382
119.087143	114.682411
121.065865	435.836029
123.081642	211.849792
131.084641	134.466415
135.085434	107.101501
145.063934	43.625935
146.087204	47.491825
147.081619	467.551575
151.078781	52.118881
158.06424	34.53677
159.080139	482.249573
161.057922	47.769291
161.095566	97.700836
173.093277	28.754156
187.074951	104.213181
187.111237	115.644638
193.101105	45.482597
197.094711	97.399818
199.113129	26.238754
209.093246	160.70079
209.132172	53.762184
211.114136	32.941925
222.103745	187.062576
227.140213	165.808304
235.113312	148.106171
237.127304	388.200043
239.104889	88.516998
239.141449	67.5448
244.125366	40.319851
249.131302	52.957928
253.122284	42.328461
253.160507	114.025368
263.141663	82.459793
268.169495	44.914463
273.126709	76.250977
277.121277	68.035912
277.158936	143.780396
279.17337	117.986191
281.19162	134.947006
289.161377	24.967361
291.172333	244.463638
295.168579	122.778824
307.170166	107.647957
319.168884	87.965332
337.181061	102.42495
362.233215	16.747286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216377
PEPMASS=495.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216377
SCANS=4894
121.067352	47.03709
136.052002	16.057161
159.1203	26.46866
397.1763	54.012314
415.189575	18.441046
433.199005	35.824966
478.146057	31.43401
495.153961	56.297863
495.160797	58.78532
495.256805	30.691257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216378
PEPMASS=338.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6053100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1
INCHI=InChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)17-21(22-25)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,25H,7-8,13-17H2,1H3
INCHIAUX=RKIPRMWYKDVBLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216378
SCANS=4895
34.844753	18.701027
37.017948	15.688437
42.047237	2846.093262
42.054123	40.557796
44.061493	77.475754
52.278118	14.977199
55.050663	42.28878
56.05854	224.219147
58.073875	494.2677
70.039322	51.644936
70.047333	46.207394
70.057938	45.467056
70.070824	40914.675781
70.081108	403.839752
70.110519	26.251371
70.314476	63.195896
70.431175	12.170004
70.616699	13.829193
70.711052	22.744953
70.731117	18.714453
70.786255	19.488218
70.931641	14.429364
71.010551	17.839699
71.042892	10.106627
71.067413	97.529327
71.265923	15.715562
71.456314	11.400037
82.057007	69.671341
82.06926	215.115631
83.064125	157.452759
84.086113	76.094948
85.079292	186.674225
91.056778	22.760185
96.070885	96.956322
97.078217	533.053589
97.087921	34.388901
97.0924	44.081013
98.086273	5442.559082
98.095863	28.359524
101.109467	101.931831
111.092903	199.661133
112.101265	160.884521
113.108604	10205.370117
113.114807	82.055176
113.121506	40.051498
114.104866	54.27166
117.069572	61.629833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216379
PEPMASS=416.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bvt-3498 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl
INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216379
SCANS=4896
21.205734	43.19062
43.030704	170.406906
56.058254	445.494019
57.996075	62.467285
67.048012	229.856705
84.006325	527.579956
86.0634	810.553772
89.041519	499.894409
91.057159	226.331146
92.039467	33.520687
98.007942	396.1716
99.015694	429.325226
102.042412	58.791725
102.057205	145.846313
107.050308	225.860214
110.011147	101.839729
114.058929	89.043411
125.016342	10577.082031
125.026772	67.86718
125.5439	12.03968
126.015121	152.796936
127.012886	1161.539917
127.032539	573.289551
127.178055	13.653865
129.029129	59.721336
141.010056	112.059258
143.025879	108.036568
153.02124	860.439514
172.9823	722.400146
183.059479	57.159977
188.977798	760.653381
190.972946	161.040939
190.992142	419.807709
210.070511	194.203598
227.07103	77.418449
237.109222	50.045841
249.02356	161.681183
265.184601	14.121981
315.002533	7236.887207
315.069427	17.419086
316.99942	1644.25293
388.062317	47.084534
416.0495	292.839355
416.095215	38.653069
418.046692	30.30625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216380
PEPMASS=438.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bvt-3498 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl
INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216380
SCANS=4897
81.07238	83.718575
149.012939	80.240555
219.041901	136.590118
249.054764	1646.345581
249.069443	50.545921
438.03006	267.430328
440.0289	80.222542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216381
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIAMCINOLONE ACETONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3
INCHIAUX=YNDXUCZADRHECN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216381
SCANS=4898
43.03125	199.322586
53.048111	45.019581
55.027283	473.029633
55.06385	81.763802
59.056999	654.150085
67.060593	282.022339
69.039871	110.571465
69.07515	98.450241
77.043671	177.93045
79.05896	421.299072
81.037773	69.030479
81.073097	194.14476
83.052788	159.944412
87.047867	66.858147
91.056778	397.822968
93.072464	700.236023
95.051796	113.52327
95.088036	291.699524
97.030624	314.856201
97.06662	95.377144
99.047272	69.516632
101.02726	101.763245
103.056847	179.403915
105.071342	854.665283
105.078781	66.447891
107.050621	214.674942
107.087852	147.694626
109.030373	49.036396
109.066376	260.452759
111.047379	63.209282
111.081352	180.475327
115.040558	162.905533
115.05471	109.352501
117.070923	178.765579
119.087029	207.03093
120.055618	73.651505
121.065582	2545.880615
123.043861	99.690453
123.080627	187.895569
125.06044	72.705406
127.040573	51.502178
128.060974	191.016479
131.085144	375.347961
133.065048	226.099701
135.044083	95.979622
135.081161	486.021851
137.05983	244.479965
139.07666	153.389526
141.07196	228.83342
143.086624	261.009796
144.056671	170.376389
145.101059	343.498291
147.080276	1666.725952
149.060852	59.900105
151.053833	48.813713
151.076065	197.955032
153.093704	44.876785
155.070175	49.158543
155.084045	161.788193
157.064484	80.429947
158.072388	252.703674
159.057373	66.273071
159.064209	53.122631
159.080795	1266.834106
159.088638	67.381821
161.090317	64.405998
161.095993	382.435242
161.10611	88.132431
163.077087	55.627613
167.082291	166.486298
169.06395	84.087563
169.100525	43.405067
171.080765	914.738342
173.096039	854.689697
179.070251	88.34256
179.087082	66.926285
181.101471	90.951103
183.078964	129.129303
184.049271	60.678829
185.095032	268.995819
187.075638	572.559631
187.111908	203.174072
189.068604	99.913078
192.094559	45.122841
193.096573	64.060555
194.105667	82.085724
195.079041	219.518326
197.09668	193.907333
197.13353	294.441193
199.110458	158.668869
205.103363	57.488365
207.108459	58.319687
207.119186	94.867287
208.088531	139.491653
209.095734	425.296844
212.081711	45.325947
212.118118	160.204773
213.126801	1677.248901
213.133591	46.894032
215.141754	177.275772
219.081345	88.030846
221.093521	89.937241
221.100235	80.415955
223.11145	569.232422
225.127014	917.261841
227.105347	75.372742
227.141937	154.945984
231.112991	74.565865
235.111389	322.962738
235.148361	99.635605
237.090195	30.275002
237.127335	618.919495
237.136292	51.46101
239.143051	266.426727
241.120621	198.039474
246.103638	43.35675
248.120193	224.698593
251.109741	129.513718
251.143845	277.053589
253.116623	59.097401
253.121994	185.96434
253.157486	369.74411
257.133148	74.329819
260.12027	85.201401
261.126221	157.171127
263.142578	1028.27832
265.124969	58.149113
265.158936	272.782318
267.139435	205.317566
273.127197	79.385429
275.108185	51.301277
275.142609	372.188782
278.128571	199.459366
281.152313	290.410187
283.136932	46.697784
291.138214	277.387115
293.153687	467.437408
295.134033	55.439041
297.146606	104.601509
303.137604	123.753967
309.145508	69.45668
311.160156	225.374008
311.167786	202.982178
321.148102	369.514954
339.160461	456.802521
397.204681	294.145142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216382
PEPMASS=344.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7779969 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1
INCHI=InChI=1S/C20H25NO4/c1-14(22)21-10-4-7-20-24-12-16(13-25-20)18-6-3-5-15-11-17(23-2)8-9-19(15)18/h3,5-6,8-9,11,16,20H,4,7,10,12-13H2,1-2H3,(H,21,22)
INCHIAUX=SSXKMHRQMSCUCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216382
SCANS=4899
43.031189	227.072235
43.035698	33.061195
45.045959	900.593872
55.062809	56.823132
56.05809	81.805588
58.073284	35.367886
60.052422	30.527447
69.039917	43.696926
70.071205	2768.859375
70.07991	53.055603
71.054962	947.141846
71.066345	21.653456
72.04985	37.06768
72.085884	62.084274
81.074165	24.836107
86.063881	538.365845
86.068581	19.331816
88.079369	411.50177
91.057106	163.955627
112.077515	77.681145
114.092155	84.117126
115.05542	78.04528
126.048439	14.640527
128.062729	537.40863
129.071793	32.86166
130.086456	15.123232
130.089539	148.000076
139.055801	13.21086
141.070648	289.476624
143.050018	37.098927
143.087158	28.684834
152.062057	181.589233
154.078384	652.689148
155.048996	77.227814
155.06073	61.864067
156.056778	297.955444
158.074463	68.260414
164.061478	63.903175
165.069626	4622.495605
166.083832	12.437122
167.079666	47.731342
167.085892	606.415039
168.057434	138.87532
170.077576	45.747524
171.080292	4895.254883
171.094727	19.721817
171.230026	10.925143
177.07106	31.816235
178.076904	136.900375
179.086746	19.180943
180.052383	37.815353
181.064575	243.994873
182.072754	2033.623413
182.087112	29.324345
183.082443	37.857342
185.096085	85.34024
185.104355	64.811951
189.069901	22.951841
191.084793	164.190659
193.065598	86.636444
195.079544	153.886261
195.083237	17.08872
197.096222	6995.791504
199.095688	31.225885
202.076599	90.311821
203.083939	98.847672
205.108429	35.875175
206.071259	32.690865
206.109131	73.446724
207.117981	24.050604
208.087921	965.263184
208.094986	20.899218
211.110443	226.114258
212.084824	45.168941
213.124191	25.931715
216.091995	35.971004
216.114319	39.723106
217.101852	286.709656
219.078979	190.823425
219.083435	31.817381
221.096222	411.570435
221.106369	13.472289
222.103912	73.906738
223.111938	572.85144
225.089874	70.126144
225.109482	17.295824
225.126831	127.971725
226.096313	78.288261
233.092056	37.191685
234.104065	758.337708
234.115479	23.825081
237.129562	389.433105
237.150986	34.674366
239.102463	27.085293
247.107468	27.499268
247.112503	102.173859
249.127731	2097.571045
249.139664	80.547157
250.648148	15.274734
266.154419	117.81218
267.139374	199.150635
267.500732	16.548466
272.166199	24.895895
284.16507	90.015762
326.171906	26.391207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216384
PEPMASS=369.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIV-150 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1
INCHI=InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)
INCHIAUX=NKPHEWJJTGPRSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216384
SCANS=4901
42.643082	12.109201
43.030792	90.444489
53.769817	11.173472
57.042	1737.310791
76.022781	20.907024
93.047684	39.157928
93.071999	13.375302
103.031059	3507.959717
104.030769	62.59248
109.047409	78.842888
115.055168	528.636597
120.051338	26.482895
120.056847	2029.708862
121.041183	691.316589
123.061935	46.263775
133.04599	380.762787
135.061142	207.738602
141.068939	139.380951
145.065414	47.265152
146.035004	5685.177734
146.044998	84.298508
146.053589	596.985779
146.067108	71.709068
148.07283	15.374993
151.054871	54.599915
158.098358	81.007668
161.077072	365.755585
163.055328	1388.506714
173.052139	41.853195
179.085876	46.787064
181.065231	578.866821
187.077255	38.492573
189.071228	323.940002
207.081436	5514.44043
207.99408	11.017887
224.108215	104.71537
225.091248	154.720322
369.186279	16.831717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216385
PEPMASS=317.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9063843 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1
INCHI=InChI=1S/C16H19ClO3/c1-10(16(19)20)11-6-7-12(14(17)9-11)8-13-4-2-3-5-15(13)18/h6-7,9-10,13H,2-5,8H2,1H3,(H,19,20)
INCHIAUX=SSYLOSLCQAKDQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216385
SCANS=4902
43.031013	87.989624
80.952614	42.135323
85.030212	23.343803
111.044197	39.736732
139.111923	30.203199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216386
PEPMASS=312.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9063843 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(Cl)c(CC2CCCCC2=O)cc1
INCHI=InChI=1S/C16H19ClO3/c1-10(16(19)20)11-6-7-12(14(17)9-11)8-13-4-2-3-5-15(13)18/h6-7,9-10,13H,2-5,8H2,1H3,(H,19,20)
INCHIAUX=SSYLOSLCQAKDQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216386
SCANS=4903
53.122467	11.0
77.042107	102.0
81.074165	178.0
95.088081	83.0
99.123871	11.0
100.227669	11.0
101.685684	11.0
103.053772	58.0
104.402122	11.0
117.069389	111.0
127.295601	11.0
128.065796	126.0
135.116669	11.0
141.010544	169.0
142.07373	103.0
145.105545	63.0
151.031601	89.0
152.946548	11.0
158.299057	11.0
165.046539	94.0
186.964157	122.0
189.045319	178.0
194.724808	11.0
195.11731	79.0
197.036774	250.0
222.943466	11.0
249.099548	131.0
249.106323	547.0
250.573547	54.0
309.606842	11.0
322.87854	11.0
327.603088	11.0
343.66922	11.0
428.233063	11.0
552.32959	12.0
761.156738	11.0
818.477966	11.0
969.959045	11.0
1249.479492	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216387
PEPMASS=343.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-27-9955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C
INCHI=InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
INCHIAUX=VDTWKXAPIQBOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216387
SCANS=4904
21.527334	11.0
37.066807	11.0
78.287598	20.0
118.309723	11.0
175.150055	90.0
176.699921	11.0
221.791168	11.0
222.0345	11.0
225.313599	11.0
304.542786	11.0
343.236298	148.664108
343.249084	234.335892
344.059479	11.0
346.832642	15.0
404.747192	11.0
470.136658	11.0
631.726929	11.0
723.535461	11.0
730.073242	11.0
815.802002	20.0
902.49292	11.0
926.335938	11.0
928.746948	11.0
1029.470337	11.0
1090.152954	11.0
1244.730835	11.0
1273.291504	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216388
PEPMASS=456.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163527 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29)
INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216388
SCANS=4905
21.842829	11.0
39.037926	110.0
39.112492	11.0
43.030621	119.0
43.067699	141.0
47.313019	11.0
50.728745	20.0
52.84362	11.0
69.073845	113.0
74.94091	46.0
93.338196	11.0
99.045708	109.0
106.375465	11.0
109.10096	124.0
109.343872	11.0
110.225876	11.0
121.101906	134.0
122.080368	43.0
123.081924	153.0
123.095863	11.0
133.82724	11.0
152.08342	100.0
227.023682	126.0
233.117447	107.0
296.008057	11.0
315.116821	70.0
334.082123	11.0
340.216034	80.0
406.100708	11.0
414.07547	62.0
414.081665	49.0
414.086151	95.0
416.093323	83.0
457.305145	60.0
481.221252	11.0
560.896545	11.0
665.791992	11.0
802.292236	11.0
858.903931	11.0
876.448059	11.0
933.079285	11.0
942.661316	11.0
978.470032	11.0
1005.939209	11.0
1239.393799	11.0
1242.537109	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216389
PEPMASS=434.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163527 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29)
INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216389
SCANS=4906
77.043182	1389.567383
83.087448	83.338036
91.056999	791.402527
93.072678	195.46608
96.434303	52.832546
103.05619	1378.031738
121.065636	33367.863281
121.073891	191.708694
131.0495	1807.621582
154.006531	413.966553
156.003845	69.994576
165.088913	14.681406
179.985458	177.578125
192.081924	77.7715
193.08696	438.142242
203.079498	100.947411
204.079483	47.752048
220.075287	282.178497
222.087585	39.044792
256.053009	598.583801
284.046997	25581.158203
286.052673	102.187431
345.275482	32.894653
392.104889	9208.113281
392.129211	187.902847
437.317139	11.769658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216390
PEPMASS=513.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKBA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O
INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)
INCHIAUX=HMMGKOVEOFBCAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216390
SCANS=4907
41.052635	51.71553
43.030838	83.058754
55.062927	73.45369
67.060707	194.580017
69.076111	333.349426
81.074081	601.579285
83.052666	138.609161
83.089775	201.844727
91.057922	152.033585
93.071953	487.841797
95.050766	133.40683
95.088104	1246.980713
97.067825	176.929947
97.103966	147.438171
105.072113	379.501801
107.088593	459.484436
109.102806	687.261414
113.060394	137.937805
117.074333	28.739481
119.050545	57.16383
119.086609	1000.156799
119.097618	60.131542
121.101753	825.788452
123.081535	179.97728
123.120323	111.270889
131.0858	331.958771
133.101685	390.892853
135.080414	450.899414
135.116791	284.79364
137.133163	315.467194
143.085526	76.370811
145.101349	282.64325
147.115921	273.829407
149.095154	456.233124
149.133041	166.063065
157.101852	121.229858
159.116486	596.08606
161.097443	91.734306
161.132217	508.06958
163.111984	198.644043
165.127243	51.840786
169.10022	58.569271
171.11615	199.76413
173.097427	62.852783
173.132111	577.712463
175.148178	197.883545
177.125671	96.104576
185.130508	38.403385
187.14888	60.007248
189.16124	97.798584
191.108978	71.254417
191.123322	25.985357
191.144897	59.771095
191.171082	26.621414
191.178711	53.514423
203.143539	75.430084
207.137909	111.667633
213.125946	42.225731
217.191345	47.970322
219.139664	66.416847
220.137222	91.360634
225.163208	112.005348
233.19043	450.409546
243.174271	69.089447
243.208023	98.03981
245.186783	62.755711
245.227814	65.172905
247.134567	245.212204
269.188782	75.833572
269.225677	178.733749
269.23233	68.047295
273.221039	150.196411
287.233765	72.980865
297.184509	60.824753
307.153015	434.622711
407.330963	406.812622
425.345306	49.355469
435.327698	291.113586
453.338074	279.466553
513.356506	2506.195312
514.379639	75.99308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216391
PEPMASS=292.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AQ-13 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCNc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C16H22ClN3/c1-3-20(4-2)11-5-9-18-15-8-10-19-16-12-13(17)6-7-14(15)16/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,18,19)
INCHIAUX=NCPLTAGJJVCHOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216391
SCANS=4908
41.039921	64.142593
58.065098	2408.647705
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100.112061	182.131363
114.128021	3694.827148
152.909317	14.272685
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164.025894	4229.605469
165.302521	14.845902
191.036728	1300.763794
191.046829	167.442642
193.034897	78.179176
219.068314	3719.040771
222.11763	10.695281
292.157806	631.5495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216392
PEPMASS=575.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-142086 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MTJXMCACYDBYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216392
SCANS=4909
56.049553	118.892822
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111.09108	131.900284
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434.065979	26.098354
451.109711	379.03299
453.242706	331.100067
454.249664	40.325214
490.19516	73.960983
576.202576	84.887863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216393
PEPMASS=422.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sufotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1
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INCHIAUX=JEYKZWRXDALMNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216393
SCANS=4910
42.034058	90.546623
43.028618	128.415771
55.01849	137.595901
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56.049335	457.501495
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57.055874	78.627449
67.028603	76.22271
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69.044662	938.507874
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83.06041	699.816711
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84.087921	90.573807
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104.05983	99.705704
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106.063614	76.733696
107.049057	4001.645752
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111.066589	3959.913574
111.079697	208.615616
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115.053802	139.857422
117.069687	537.857788
118.064217	169.142883
119.049042	275.045593
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121.064705	1121.051392
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133.065659	200.125717
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137.082184	1546.457397
139.060455	207.87468
139.097214	1293.724487
145.051346	259.462158
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147.0802	2896.82959
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149.094696	74.938293
150.09024	523.928162
151.061462	602.740967
151.097549	4620.966797
152.105362	11373.983398
152.119553	130.371536
153.105621	112.109146
153.131393	83.828804
158.06221	100.342728
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160.063385	225.191879
160.074921	135.323868
161.069855	656.753906
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162.090347	77.142929
165.075699	106.862015
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167.092926	2334.787842
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171.056656	373.084534
171.071899	107.742218
172.08696	141.755814
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175.087769	300.556
177.042969	78.364662
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186.065643	82.145508
187.087036	195.39682
187.125198	236.265884
188.106583	199.315979
189.043961	92.796883
190.122437	449.584717
191.059921	688.099304
192.138351	2469.536865
192.150528	120.294952
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200.082275	442.257141
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201.103485	132.062286
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202.094635	226.995758
213.102203	86.555824
214.111816	121.221542
215.095673	284.849152
215.118469	1666.99585
216.101105	400.697845
216.11142	155.165314
217.07608	164.013489
229.074112	121.606827
229.108536	2515.149902
229.14476	414.481384
230.155121	82.672302
231.091354	3680.888916
231.135818	97.569382
241.145416	789.86731
243.124588	269.022186
246.110992	77.231041
246.1492	166.147934
255.124588	149.661453
257.139771	15695.264648
257.15686	185.334961
258.130615	145.027084
258.14743	23265.421875
273.135101	1318.423096
275.152039	337.277008
309.101105	511.900238
337.133423	21502.935547
337.153595	96.47818
337.160248	109.869576
339.150696	438.542419
342.228973	877.706116
422.112427	74.092926
422.222443	39172.078125
422.248352	365.001953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216394
PEPMASS=298.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palatrigine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XJQJAFGEQVKYNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216394
SCANS=4911
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74.016083	39.760029
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258.01181	5693.291016
298.062592	665.172241
300.058807	251.716568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216395
PEPMASS=336.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfanitran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
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INCHIAUX=GWBPFRGXNGPPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216395
SCANS=4912
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198.024887	150.992737
249.150909	28.25816
277.103424	52.428753
277.141296	45.699966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216396
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS 15435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2cnccc2)c(CCCCCC(=O)O)c2c1ccc(Cl)c2
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INCHIAUX=BYQANTGKEVLUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216396
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359.134186	130.526154
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216397
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275.154602	87.656662
277.169952	3166.337158
277.179932	114.337814
295.16214	45.834236
295.180054	9840.185547
295.194702	76.725899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216398
PEPMASS=373.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-[(2Z)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-(2-{[2-(pyridin-3-yl)ethyl]amino}pyrimidin-4-yl)acetonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(=C1Nc2ccccc2S1)c1nc(NCCc2cnccc2)ncc1
INCHI=InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,25H,7,10H2,(H,23,24,26)
INCHIAUX=AVLYNJZZQYEFEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216398
SCANS=4915
45.037422	30.639885
51.022667	155.766174
53.038471	51.310913
69.044456	295.406372
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173.02919	77.785698
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175.032089	172.167847
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199.035278	177.733994
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214.044205	125.629173
224.025604	239.161285
226.043686	312.178131
241.054474	612.455017
251.036011	118.328003
267.061066	35.473389
268.064972	11317.288086
268.080597	33.772839
268.085693	41.448601
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270.07251	20.163301
280.065613	302.686401
281.076477	59.426464
318.084076	41.441475
373.123199	1102.972778
373.147583	81.912582
375.687012	24.048494
1109.097412	10.643894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216399
PEPMASS=399.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,8,8-Trimethyl-3-[4-(4-pyridin-2-yl-piperazin-1-yl)butyl]-3-aza-bicyclo[3.2.1]octane-2,4-dione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C1=O)C2(C)C
INCHI=InChI=1S/C23H34N4O2/c1-22(2)18-9-10-23(22,3)21(29)27(20(18)28)13-7-6-12-25-14-16-26(17-15-25)19-8-4-5-11-24-19/h4-5,8,11,18H,6-7,9-10,12-17H2,1-3H3
INCHIAUX=NCMIPRCQUMYAEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216399
SCANS=4916
67.053391	852.927979
69.070061	768.13208
70.065659	264.270996
72.080009	634.711792
78.033592	6769.125
78.040871	154.302155
80.04998	305.252136
93.069557	199.994858
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95.059578	629.996582
95.08519	556.610596
98.05983	570.248718
98.096054	2144.934814
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104.048073	359.121765
105.044495	729.708374
107.060333	488.142365
107.086815	244.571182
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111.11692	176.375641
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120.082062	134.91423
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121.06498	325.267578
121.076363	126458.109375
121.088623	2562.940186
121.396255	226.278687
121.64946	34.713551
121.805023	21.094341
121.817986	19.97427
121.861763	38.773586
122.443695	43.452831
122.773262	36.739281
123.116814	983.430725
123.127235	84.298454
123.243584	22.713551
123.84803	44.409946
131.059174	378.47168
132.067581	782.955383
135.093857	46.825043
136.112625	848.164673
137.095657	3118.749512
147.0914	14316.040039
147.108948	84.289879
148.110657	173.35849
149.107407	4445.796875
150.103729	111.982849
154.122482	274.963989
160.088196	74.718697
166.123291	2302.988281
182.117264	1024.052612
194.117798	2527.585205
236.163986	3221.478271
279.206329	5323.829102
305.221344	1457.3573
397.255646	112.467461
399.275757	32159.619141
399.301971	198.074371
400.450165	16.303602
400.791229	26.243568
401.367615	11.495711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216400
PEPMASS=391.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY 61-3606 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(-c2cc3nccn3c(Nc3c(C(N)=O)cccn3)n2)cc1
INCHI=InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)
INCHIAUX=JWQOJVOKBAAAAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216400
SCANS=4917
69.044334	68.956284
78.03257	154.130737
81.044716	213.405807
83.058357	110.51915
83.062469	74.699593
92.037323	102.729607
93.04451	557.353699
106.02861	196.40799
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118.045685	58.345436
121.040398	831.652161
131.025101	168.963211
146.034027	901.084534
146.049225	79.122528
156.06929	150.780334
163.061203	325.764893
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183.055756	64.24514
185.071838	343.890259
187.062119	126.20015
194.159958	50.830383
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211.060913	43.676258
211.076675	77.970329
213.066284	969.132996
228.089264	314.194244
229.097763	1870.603149
230.091766	29.641699
237.060898	170.67514
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238.072021	2413.82251
238.083374	105.197075
250.060684	61.865353
253.081924	201.476898
255.083771	93.603142
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271.119873	592.184937
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291.061127	221.394943
302.106262	55.913296
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308.092896	148.746475
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329.090363	976.615967
330.098785	2540.081055
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358.093414	6304.958008
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375.159882	125.611626
375.385529	17.222486
375.800903	33.038486
377.258392	15.788857
391.151398	1828.185791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216401
PEPMASS=484.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lenampicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1
INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)
INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216401
SCANS=4918
25.783195	11.0
34.000244	11.0
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375.00058	53.0
456.520111	11.0
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605.106812	11.0
608.26355	11.0
707.886108	11.0
799.140198	11.0
1119.562134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216402
PEPMASS=462.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lenampicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2N3C(=O)C(NC(=O)C(N)c4ccccc4)C3SC2(C)C)oc(=O)o1
INCHI=InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)
INCHIAUX=ZKUKMWMSYCIYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216402
SCANS=4919
20.885767	23.129118
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289.10199	185.129028
304.088318	124.149643
305.095612	386.539551
333.091003	393.718109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216403
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vactosertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cn4ncnc4cc3)nc(CNc3ccccc3F)[nH]2)ccc1
INCHI=InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
INCHIAUX=FJCDSQATIJKQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216403
SCANS=4920
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261.113281	79.157784
262.106812	298.939545
263.115387	35.516293
267.090881	40.853214
272.093353	60.891285
274.08844	34.262867
274.096252	357.92337
277.120392	42.697708
287.10376	55.735458
288.111389	187.434418
288.119659	41.586563
289.086456	45.740627
289.119751	40801.40625
289.139801	379.490265
291.121277	212.896805
291.126373	39.61882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216404
PEPMASS=447.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD 7009 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CC(O)COc3ccc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)
INCHIAUX=JRHUUZPSMQIWBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216404
SCANS=4921
42.03336	261.731018
44.049698	2624.060059
44.05497	55.372772
47.041611	42.59774
56.049969	178.399414
57.033157	108.689217
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57.069733	550.95459
58.065071	7990.912109
58.071178	236.081177
58.459995	13.991313
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68.048935	114.748604
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70.064835	1265.779419
71.92733	90.994553
72.080704	22502.119141
72.090111	205.56987
73.087029	131.443726
82.06488	528.110046
84.080902	798.88147
84.087044	102.741142
85.075752	196.16188
85.089523	18.639376
86.059753	342.424835
87.092094	833.367371
88.039413	5645.804199
94.065125	175.756409
96.067825	47.517689
96.080711	179.629364
97.089706	122.699074
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98.09584	564.917114
100.075729	741.437012
102.091225	627.150696
110.059555	69.246971
110.096611	190.794113
111.068321	203.909454
111.090309	107.388977
112.076035	564.130981
112.093033	114.835564
113.070602	351.516815
120.043358	274.809845
120.079071	79.734375
124.074921	219.371552
126.089531	162.110596
129.100769	214.25946
130.038071	55.040749
130.065659	578.238037
131.081696	750.693054
132.044891	311.605347
137.108002	23.579033
141.102066	827.216492
154.111023	196.040726
155.118393	1180.862427
167.115845	124.989037
167.121933	147.661865
168.12558	154.896378
169.132965	302.937408
199.142242	105.283791
212.175049	185.568405
219.113373	3084.528564
228.134293	113.800041
233.128571	112.931137
245.119781	59.932098
245.130341	220.844681
246.135773	87.699928
304.153778	42.762791
304.165283	4913.938477
304.185333	24.282183
304.193542	59.065681
330.181152	8689.020508
330.680237	69.954399
345.191528	54.222042
347.018677	22.978941
347.172363	47.731285
347.207733	46848.960938
347.231201	245.133179
347.35675	22.177681
348.274994	65.047379
348.431854	24.311169
348.5271	19.089499
348.578461	13.825541
349.209961	160.94046
373.185516	536.808411
391.18158	164.109528
391.197571	24369.472656
391.222626	238.470917
392.943298	34.435654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216406
PEPMASS=473.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216406
SCANS=4923
43.018368	79.460442
45.034046	53.672958
55.05439	85.615585
57.070648	16.42198
67.054321	128.916992
69.033272	128.865005
69.069695	95.419853
71.049522	65.267052
79.054375	99.565727
80.974312	41.744694
81.069122	47.326756
83.049454	38.035862
87.043205	33.197021
91.054565	119.458984
93.069244	279.070526
95.049011	69.394836
95.08477	66.371635
98.984299	501.774384
105.069824	286.470367
107.085144	247.666901
109.101799	96.092857
110.985062	87.751724
111.081055	136.133148
115.053261	71.323097
117.069145	221.857254
119.084633	274.972748
121.064453	686.239624
121.103104	87.333786
123.081551	83.058235
128.061752	107.527969
131.084976	244.597122
133.065338	115.48381
135.080948	290.321503
137.094727	163.026901
143.087097	115.650085
145.067535	66.991295
145.100845	45.032578
147.080292	999.673889
149.096298	93.00251
149.209198	36.220669
151.074982	38.631413
153.091476	61.367081
159.080429	489.705292
161.094833	149.286545
171.081573	369.142914
173.09668	201.652054
185.096619	284.04248
187.077087	274.672882
187.112381	35.524323
189.093521	50.121681
194.108139	20.619175
197.096146	93.04808
197.133469	99.737099
199.112122	78.301308
201.090714	43.844856
209.093094	30.455164
209.101715	36.577923
211.110992	224.709427
213.128479	89.073921
215.145523	72.413017
219.12207	72.738098
221.095688	97.447891
222.099579	130.931183
225.130142	143.250839
227.142319	379.793152
227.147125	50.288315
234.140411	22.422083
235.111221	246.445938
237.127533	643.632385
239.106857	58.85548
239.146423	38.167114
249.126907	171.432526
253.121185	116.098518
253.159912	197.10051
262.133942	27.908529
263.142609	90.039032
265.159424	82.661812
267.139038	78.070114
267.174744	101.01696
275.145325	104.263542
277.158051	190.699738
279.176086	91.121696
281.192352	43.20871
286.136963	46.578571
286.188324	17.743113
289.157654	27.784752
291.175537	206.609802
291.18399	27.403637
295.16806	80.065903
301.161652	177.638565
307.168121	213.075775
309.184723	173.781219
319.168488	270.772156
337.17688	150.296906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216407
PEPMASS=338.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6053100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=NO)c2ccc(CCc3ccccc3)cc2)CC1
INCHI=InChI=1S/C21H27N3O/c1-23-13-15-24(16-14-23)17-21(22-25)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,25H,7-8,13-17H2,1H3
INCHIAUX=RKIPRMWYKDVBLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216407
SCANS=4924
34.817791	74.221695
41.038433	68.533386
42.034031	2420.638184
42.0382	108.776009
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58.065109	459.710785
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70.065056	44344.296875
70.075165	526.710022
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70.435349	13.352813
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70.621269	12.521983
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71.062538	119.149887
82.065216	241.158951
83.059586	444.505524
84.081284	52.146618
85.075417	129.388367
96.069656	25.903694
97.075699	572.869446
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98.083786	4705.771484
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101.110176	56.186703
111.091888	288.410309
112.100197	159.680771
113.097603	43.472965
113.107178	11107.416992
113.115707	186.930923
114.125664	25.231319
115.163925	16.710087
215.156509	56.16729
338.220337	44.183258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216408
PEPMASS=438.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bvt-3498 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl
INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216408
SCANS=4925
97.063858	35.123684
136.00386	48.309303
149.015381	79.379417
160.060364	32.069973
191.04776	18.085249
195.068207	17.71862
232.054047	40.128433
235.130005	61.905155
235.137512	32.355194
249.055084	1398.927612
250.051071	55.011597
250.376938	14.564089
336.983459	26.260544
365.157013	17.095602
438.033813	137.89006
440.026093	49.17054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216409
PEPMASS=416.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bvt-3498 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)Nc2nc(CCN3CCOCC3=O)cs2)cccc1Cl
INCHI=InChI=1S/C16H18ClN3O4S2/c1-11-13(17)3-2-4-14(11)26(22,23)19-16-18-12(10-25-16)5-6-20-7-8-24-9-15(20)21/h2-4,10H,5-9H2,1H3,(H,18,19)
INCHIAUX=WZFZJEPHYDDFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216409
SCANS=4926
43.017818	71.153877
56.049339	640.412598
67.041496	197.713501
81.045654	190.461563
84.002914	1068.870117
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91.0532	328.081543
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98.005081	254.282562
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99.013535	557.146667
99.023491	30.612595
100.012016	88.765747
102.056061	356.529755
105.072075	19.759264
107.049034	166.156723
109.011284	162.781845
114.055573	116.371384
124.983017	26.376196
125.004204	140.957245
125.01545	13884.944336
125.031906	116.368401
126.036728	155.841461
126.10688	20.490635
126.508728	21.351131
126.772179	21.090572
127.011772	1485.847412
127.018333	70.5784
127.031342	1099.147949
141.008392	267.303101
143.025604	312.84314
153.021667	1226.356934
172.982712	620.662598
174.979843	170.990723
179.051987	57.473591
183.059402	92.909538
188.97702	1132.557373
190.974091	311.364319
190.992264	801.642761
192.988342	190.924927
209.062973	59.20932
210.071411	72.646317
224.030945	56.056747
227.071304	88.429482
249.026398	179.18071
251.018372	34.657192
296.990845	35.069733
315.002045	8604.139648
315.034119	20.981297
315.118774	15.971474
416.046814	263.662415
416.053619	50.162975
418.052826	50.599888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216410
PEPMASS=415.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=podophyllotoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC
INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3
INCHIAUX=YJGVMLPVUAXIQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216410
SCANS=4927
43.017643	115.037018
79.054649	100.136696
91.053978	157.069565
105.070099	80.425499
107.048996	71.870651
109.06424	34.822701
115.054153	1261.975342
117.069534	2363.803467
121.028366	56.436565
121.06517	106.225983
122.036087	693.037109
123.50872	61.400124
127.053825	279.907471
129.070435	147.701035
131.049362	417.640167
133.06517	268.370361
135.043915	751.407349
143.048584	382.455231
145.065094	2274.084961
147.043732	74.441536
147.078781	81.753151
151.041031	170.165894
155.046921	236.015671
161.059448	438.725555
171.045898	29.764166
173.060318	913.056091
175.077042	364.655548
177.056778	159.937317
185.059769	1314.278442
188.046875	194.321823
189.054718	1012.830811
201.054657	412.593231
203.070297	490.528381
219.065338	1099.108398
225.05835	25.407919
229.049576	440.162567
247.059418	815.704895
254.054932	44.871651
267.062164	38.356632
282.088135	736.415527
282.095642	47.500626
283.060791	104.35582
290.093781	44.112186
298.082611	531.276306
305.0784	55.669853
307.092194	139.136856
312.103119	160.22496
313.105408	461.311401
321.110992	199.043442
336.100677	57.832993
351.121613	61.024563
364.091431	63.628456
366.102386	111.82206
367.076416	53.333366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216412
PEPMASS=435.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIAMCINOLONE ACETONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3
INCHIAUX=YNDXUCZADRHECN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216412
SCANS=4929
21.090155	11.0
41.332752	11.0
43.0186	694.0
45.267281	11.0
48.676834	11.0
57.072308	74.0
59.049911	227.0
59.226826	11.0
63.008163	11.0
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77.186317	11.0
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81.033218	250.0
81.071396	109.0
83.050423	105.0
91.053474	391.0
92.770256	50.0
93.071404	380.0
95.047142	50.0
97.065147	50.0
98.079773	103.0
99.044952	103.0
101.025795	57.0
105.069649	376.0
107.569252	11.0
109.028824	150.0
109.099358	83.0
115.049683	104.0
115.076637	109.0
120.150482	11.0
121.064697	726.0
123.075821	104.0
123.081047	117.0
123.115898	134.0
128.338974	11.0
129.544586	12.0
131.084946	265.0
132.02684	77.0
133.062943	97.0
136.72023	14.0
143.084595	383.0
144.057251	115.0
147.081116	742.301453
147.086685	132.698532
149.057678	67.0
151.039276	60.0
151.077881	94.0
157.064529	78.0
159.079819	201.0
160.337112	12.0
161.061844	233.0
161.091736	94.0
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170.993332	116.0
171.081665	201.0
173.09462	167.0
173.973938	39.0
178.078934	81.0
179.06958	84.0
180.092468	69.0
183.116974	113.0
187.074249	82.0
191.086838	68.0
194.0728	101.0
196.089081	258.0
197.057663	52.0
199.071304	98.0
199.113403	230.0
201.128586	77.0
208.0905	132.0
209.095383	199.0
209.12944	82.0
211.320114	81.0
213.128311	522.0
214.128494	63.0
223.11261	295.0
225.125412	103.0
226.137497	83.0
232.087753	86.0
233.093781	108.0
235.110199	209.0
235.146057	115.0
236.161087	83.0
237.127518	181.0
239.143997	117.0
240.10434	84.0
241.088547	61.0
243.116867	68.0
249.12886	68.0
251.143372	101.0
253.11853	105.0
253.166	95.0
260.120331	77.0
263.13913	206.0
263.168915	67.0
264.115021	119.0
268.757751	11.0
273.537048	11.0
278.133148	76.0
278.14624	84.0
280.151062	129.0
281.143005	96.0
283.166504	184.0
294.157349	47.0
294.238159	11.0
303.138428	98.0
314.445404	11.0
319.127716	78.0
321.148224	23.0
339.153961	269.0
351.193146	101.0
398.205322	73.0
867.033875	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216413
PEPMASS=344.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7779969 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2cccc(C3COC(CCCNC(C)=O)OC3)c2cc1
INCHI=InChI=1S/C20H25NO4/c1-14(22)21-10-4-7-20-24-12-16(13-25-20)18-6-3-5-15-11-17(23-2)8-9-19(15)18/h3,5-6,8-9,11,16,20H,4,7,10,12-13H2,1-2H3,(H,21,22)
INCHIAUX=SSXKMHRQMSCUCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216413
SCANS=4930
41.039425	15.545021
43.018932	137.464584
43.053741	25.2171
45.034103	778.323364
45.044548	24.526907
55.055908	28.302383
56.049107	41.493511
59.061234	43.76189
60.044254	95.486824
70.064919	2810.146973
70.075768	43.764446
71.04895	1017.458374
71.062798	46.219524
72.081017	74.966942
77.039726	21.056246
79.055382	36.647099
84.083252	11.172337
85.064354	29.998394
86.059593	669.501038
88.075409	343.691223
91.05513	79.885689
95.082741	27.460239
102.045891	36.034805
109.064911	27.320293
109.102226	28.782621
110.097404	13.644694
112.076828	135.450912
115.05484	85.605843
115.075912	10.652484
127.053123	40.3671
128.061981	817.237732
130.086044	392.558289
141.070145	306.089355
152.061462	166.947601
153.069672	342.148438
153.088959	32.069992
154.077866	523.849243
155.048218	22.925764
155.085388	198.048218
156.057159	203.065994
156.063446	26.559233
158.073532	72.370979
164.062408	92.083267
165.07016	4935.041504
165.084167	97.914528
166.071182	62.554291
167.086304	466.215973
168.054092	23.86425
168.086441	15.206663
169.065201	71.293106
169.10144	54.220871
170.073486	144.343246
171.08075	4890.282227
171.097092	45.681667
172.323944	11.461204
177.066193	28.610798
178.076111	77.42157
179.085083	207.662399
181.065887	425.277649
182.073273	1917.034668
182.086456	62.70982
185.096481	210.904938
190.079132	30.608042
191.086731	181.546341
193.065353	140.66835
193.104095	59.911793
195.080246	220.316864
197.066879	29.525171
197.09639	7634.719238
197.108688	36.449669
202.077194	116.942429
203.085785	246.363174
204.094376	20.960947
205.061157	36.394615
205.101807	67.507149
206.07222	25.165329
207.082016	42.732246
208.087936	885.724609
211.111038	117.532349
211.116959	41.284039
212.082184	45.525063
215.087143	17.165236
215.106766	64.108063
216.092285	47.028969
217.101685	296.673767
219.079086	159.878525
220.09024	46.046677
220.09903	21.991436
221.096542	383.312897
222.105988	79.698708
223.113113	525.451721
224.108185	34.778217
225.090927	63.956417
225.129471	139.068893
233.091705	27.426979
234.104645	518.128784
235.117126	25.800707
237.128464	552.09314
237.137192	15.329955
247.110825	19.643642
249.127792	2096.380859
266.151886	142.075287
267.135529	193.376328
267.140533	48.185799
272.161377	27.561668
283.134094	22.475878
284.166016	103.054993
308.166748	28.276075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216414
PEPMASS=369.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIV-150 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1c(O)c(C2CC2NC(=O)Nc2ncc(C#N)cc2)c(F)cc1
INCHI=InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)
INCHIAUX=NKPHEWJJTGPRSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216414
SCANS=4931
31.174883	31.007521
35.163956	42.507908
43.017971	137.867294
57.033569	1674.492798
57.040993	67.845444
76.01709	107.734634
79.055763	43.667759
91.052444	39.63166
93.044273	52.470322
93.068825	46.792351
97.043488	20.676304
103.02919	3507.45459
105.058128	38.49485
109.043587	137.288147
109.064865	12.168425
115.053909	471.926422
119.087189	49.193996
120.055878	2374.38623
120.06572	132.619049
121.039345	880.239136
121.048485	40.670315
133.045776	227.358063
135.059921	254.60527
141.071136	146.638031
145.046722	49.848854
145.065033	107.034004
146.035202	7059.285645
146.043472	117.226509
146.05278	1015.94397
146.742035	11.635848
147.032364	144.488464
161.076187	882.409302
163.05513	1474.977417
171.058334	12.077438
179.08371	48.056213
179.103333	10.065595
181.057114	55.580029
181.066727	711.536011
189.07106	277.513397
189.076889	21.983135
193.088486	12.50157
205.064896	111.672913
207.081985	6186.844238
207.64241	11.960058
208.037781	24.643377
208.093979	48.208511
224.106888	160.652039
225.092438	303.557037
291.087067	10.048272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216415
PEPMASS=365.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-27-9955 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C
INCHI=InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
INCHIAUX=VDTWKXAPIQBOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216415
SCANS=4932
43.017681	185.677231
67.054901	42.704067
95.086128	15.961497
97.030594	29.553917
109.099907	53.75536
119.086639	49.14127
149.138718	33.453522
307.224518	64.757172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216416
PEPMASS=325.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-27-9955 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C
INCHI=InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
INCHIAUX=VDTWKXAPIQBOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216416
SCANS=4933
50.955837	11.0
55.054394	143.0
67.395576	11.0
76.739899	11.0
79.053383	123.0
93.07003	99.0
109.064911	91.0
127.273636	11.0
212.460938	11.0
227.042969	11.0
257.316193	11.0
352.707642	11.0
359.738953	11.0
374.17984	11.0
441.491302	11.0
450.419769	11.0
518.306519	11.0
761.898621	11.0
825.207458	11.0
1241.699951	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216417
PEPMASS=343.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-27-9955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(-c2ccc(F)cc2)c(C(C)O)c(C(C)C)cc1C(C)C
INCHI=InChI=1S/C23H31FO/c1-7-8-19-20(14(2)3)13-21(15(4)5)22(16(6)25)23(19)17-9-11-18(24)12-10-17/h9-16,25H,7-8H2,1-6H3
INCHIAUX=VDTWKXAPIQBOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216417
SCANS=4934
27.742653	11.0
32.848915	11.0
43.017681	74.0
57.069935	97.0
58.53746	11.0
61.166725	11.0
75.468407	11.0
84.081284	104.0
111.118217	110.0
120.09024	84.0
125.325005	11.0
140.402924	11.0
148.119583	55.0
150.137283	110.0
173.133881	95.0
180.773911	11.0
183.102112	123.0
195.734848	11.0
227.177887	68.0
284.37561	11.0
327.171326	11.0
343.236694	136.617218
343.246368	847.125244
358.572174	11.0
365.925751	11.0
375.444763	11.0
399.456818	11.0
487.318481	11.0
537.008423	11.0
549.410217	12.0
592.470215	11.0
603.577881	20.0
619.689636	11.0
625.3797	11.0
681.133118	11.0
714.554321	11.0
717.849609	12.0
753.959961	11.0
909.477417	11.0
940.737183	11.0
1040.682861	11.0
1186.669678	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216418
PEPMASS=434.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163527 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29)
INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216418
SCANS=4935
69.070442	85.050377
77.038284	1730.246216
77.047371	93.005852
78.046486	728.329956
91.053825	1498.324951
93.072395	107.559036
95.471764	11.860667
103.053612	1689.316528
106.040497	259.053925
107.082817	71.339279
121.064705	47653.226562
121.075211	78.96653
121.100952	14.519592
121.221527	25.184853
131.049103	2369.614014
154.004898	597.033203
179.98468	300.627441
192.08139	85.229401
193.089081	431.427399
193.188766	12.830043
204.080048	211.666718
220.07843	205.737015
221.083603	893.079407
228.059311	416.571777
238.039917	233.906219
256.052795	536.041992
283.039673	58.485226
284.047119	37619.5
284.095612	38.147247
285.086548	51.719776
286.065918	65.897346
313.051727	16.196947
347.297333	88.37735
377.077728	33.529804
392.104736	14611.259766
393.909882	22.257818
435.307678	110.992096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216419
PEPMASS=456.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163527 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2cc(-c3c(OC(C)=O)c4c(cc(Cl)cc4)[nH]c3=O)ccc2)cc1
INCHI=InChI=1S/C25H20ClNO4/c1-15(28)31-24-21-11-8-19(26)14-22(21)27-25(29)23(24)18-5-3-4-17(13-18)12-16-6-9-20(30-2)10-7-16/h3-11,13-14H,12H2,1-2H3,(H,27,29)
INCHIAUX=XKEBPNSKHSXNLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216419
SCANS=4936
23.242817	11.0
35.845249	11.0
59.086697	11.0
69.070442	120.0
95.085426	68.0
105.070473	87.0
109.100998	85.0
137.095139	44.0
154.055695	43.0
162.90889	11.0
163.113434	11.0
184.680298	21.0
194.127518	102.0
196.139359	11.0
202.695251	11.0
312.943268	11.0
315.253601	70.0
323.220306	108.0
335.243164	11.0
364.269165	11.0
414.085358	607.0
415.050201	94.0
416.196503	12.0
450.113159	20.0
456.094055	76.0
498.981445	11.0
553.60022	11.0
629.691895	11.0
671.135864	11.0
803.10553	11.0
816.890808	11.0
980.751404	11.0
1123.454468	11.0
1133.055786	11.0
1214.926514	11.0
1223.723389	11.0
1260.922852	11.0
1265.455444	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216420
PEPMASS=321.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icomucret [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)O
INCHI=InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)
INCHIAUX=JSFATNQSLKRBCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216420
SCANS=4937
95.085426	37.237335
109.100334	113.179482
847.335022	10.298152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216422
PEPMASS=513.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKBA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O
INCHI=InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)
INCHIAUX=HMMGKOVEOFBCAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216422
SCANS=4939
41.039143	133.963303
43.018898	152.13028
53.038475	65.946457
55.05439	366.21701
57.033646	83.076469
57.070286	253.55986
57.158691	15.791461
67.055252	259.770813
69.069931	1205.180054
79.053787	227.423203
81.069763	1171.263794
83.05127	114.161346
83.085739	386.16687
91.055016	307.765747
93.070587	777.580688
95.04847	474.383392
95.085365	2383.013184
97.064873	145.601395
97.102051	132.121048
105.069603	920.72998
107.08551	1061.290039
109.100769	1448.509644
111.116631	236.716965
119.085022	1414.60376
121.063072	239.653168
121.101471	1259.58667
122.159607	46.079475
123.08094	191.649673
123.116722	792.073364
125.133102	109.170868
131.085464	474.59201
133.100952	963.112793
135.079391	816.137329
135.117706	432.167023
137.09552	177.029175
137.132507	392.801361
143.08493	125.839684
145.101135	473.475189
147.115311	483.208221
149.096756	593.276855
149.132538	204.745926
153.090652	155.05011
157.099564	299.47406
159.115845	773.700134
161.096085	479.640869
161.132477	422.023987
163.112518	33.363968
163.14917	167.607819
165.091187	128.355057
172.120285	74.912598
173.093475	123.774063
173.133194	486.275299
175.147781	248.533157
187.148865	106.968414
189.160934	68.309578
191.180267	162.532928
195.118286	67.004288
197.132629	114.525574
199.148468	83.54332
201.126709	270.335327
203.143875	300.897003
207.137268	292.527893
213.124924	89.081146
215.178818	293.979187
219.138336	151.338181
229.160294	102.355232
229.198853	111.743584
233.192551	368.676514
243.212387	72.379738
247.133362	83.434654
251.180725	55.730427
257.22403	69.155434
269.228088	107.88903
270.191681	52.288692
273.220276	82.995979
283.239441	48.119938
287.240051	169.213928
307.155273	546.772583
307.207336	72.835915
311.202484	94.582756
371.228333	55.6269
389.233795	71.529465
407.336548	151.170792
435.324646	318.110138
453.339264	297.681915
495.349121	124.691673
513.357239	5276.705566
513.436462	38.470318
514.388184	89.451973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216423
PEPMASS=315.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMA3SE8GEH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1
INCHI=InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
INCHIAUX=XHKJBNCTUYFLDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216423
SCANS=4940
39.024204	94.505585
55.054241	1471.263794
68.051445	57.670738
80.049065	169.456497
81.044823	539.803467
82.052559	672.227295
83.085007	217.031586
93.04599	96.365646
95.060135	728.904114
107.060379	4664.654297
107.070709	105.629761
109.039238	348.827637
116.050056	192.787354
118.065819	56.58115
119.060211	186.344086
121.076363	111.989876
122.07074	112.23304
127.052803	205.931
131.056793	64.180969
132.067886	64.373848
133.076538	261.468658
143.061172	638.797363
145.076111	245.257523
146.070633	160.950806
158.072769	65.798203
160.088089	421.432648
168.055542	55.042675
170.070572	636.21991
172.086868	100.5783
177.139496	103.929672
185.081802	85.458504
187.097931	5531.04248
189.113617	3504.717529
189.137268	43.580215
191.112839	46.591507
209.129745	228.603577
233.098373	97.88427
267.157043	108.11747
269.176147	2578.278809
269.190735	103.460648
269.200684	54.582703
270.172272	88.439438
271.190613	190.615494
315.186462	113.347404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216424
PEPMASS=458.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipatasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1
INCHI=InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3
INCHIAUX=GRZXWCHAXNAUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216424
SCANS=4941
35.860676	120.143852
43.054661	210.607407
68.049759	279.377899
72.080963	8563.006836
83.059464	298.231903
104.049347	62.89949
125.01545	1171.060669
127.011353	326.522888
134.071457	111.90834
135.092682	107.770081
137.017532	140.024445
145.07518	98.362442
150.101395	495.256805
153.01358	41.788403
160.079834	96.049225
165.10231	262.073639
172.090485	101.665207
174.103012	1887.391479
192.107391	137.676147
192.114029	192.490189
216.13797	147.367233
217.145035	2595.033936
218.140366	140.168198
235.155182	3817.709473
261.134613	171.757416
369.147644	3745.870361
387.159241	9094.921875
388.465912	13.264696
399.159393	532.834656
458.232208	1062.045776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216425
PEPMASS=425.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camicinal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1
INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3
INCHIAUX=RZKDEGZIFSJVNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216425
SCANS=4942
42.034309	122.0
55.055328	88.0
56.050343	131.0
77.709778	11.0
84.080582	460.0
99.091377	175.0
100.563309	11.0
115.372795	11.0
119.807541	11.0
122.038918	146.0
131.035446	120.0
131.048859	1564.721802
132.056808	118.0
132.179565	46.0
135.047943	142.0
150.067917	146.0
150.073364	313.0
159.845184	150.0
161.060745	76.0
165.047638	117.0
176.086548	284.0
192.083115	129.0
193.068253	61.0
193.077209	1000.428955
221.108032	226.0
255.134964	85.0
275.208252	11.0
425.259155	37.0
425.272095	186.0
493.51709	11.0
556.44989	11.0
606.104126	11.0
681.436462	11.0
701.4245	11.0
813.65332	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216426
PEPMASS=396.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11734383 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1
INCHI=InChI=1S/C24H29NO4/c1-28-21-14-17-8-9-18(23(26)20(17)15-22(21)29-2)16-25-12-10-24(27,11-13-25)19-6-4-3-5-7-19/h3-7,14-15,18,27H,8-13,16H2,1-2H3
INCHIAUX=OEMZSJXPCJVMGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216426
SCANS=4943
41.026569	206.056366
42.028858	40.140923
42.034222	3887.317139
42.039127	82.317101
44.049706	651.191406
55.054642	219.092712
56.04958	5075.833496
57.070877	55.846851
58.028885	989.848633
58.0336	69.098221
60.044483	650.313843
67.05394	723.943604
70.065773	265.847046
77.03791	126.407898
82.064323	196.380737
84.080727	12293.993164
84.088867	260.233612
86.059799	2182.772949
86.068733	107.414757
91.053871	2210.500244
91.064217	70.499077
94.065529	36.627106
96.080208	208.862473
103.054161	952.373047
105.03331	67.743561
105.070511	286.022247
112.075806	5210.538086
112.899094	38.840408
115.054588	245.157349
117.069931	1565.848999
127.054886	101.797623
128.061829	556.907043
130.078369	232.546448
131.08577	1140.516846
131.095627	117.347389
143.085388	3522.517822
145.065598	118.486954
145.101273	900.460083
146.071533	75.895782
151.074493	133.767349
155.08609	79.23848
156.089706	58.028873
160.089722	242.509094
162.128174	312.915192
162.132263	29.170803
172.112106	18724.759766
172.135498	117.661766
172.19072	17.551924
173.133698	91.654564
177.091156	80.045105
189.990311	17.333332
190.111115	78.336128
190.122604	32927.378906
190.139114	204.602936
190.961472	33.004795
191.111938	113.636536
200.14209	51.465263
220.103333	53.228065
248.122116	90.496986
378.206146	689.765198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216427
PEPMASS=584.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=t-0156 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1
INCHI=InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3
INCHIAUX=JEMJAABFSYOLAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216427
SCANS=4944
66.033966	301.559875
77.038567	557.356934
79.05439	914.343933
81.044601	322.695618
93.044846	236.686279
94.065422	585.618469
96.092445	14.436065
106.065147	6847.107422
107.067352	78.516724
108.081017	91.984329
109.039345	484.773499
122.060013	583.682861
145.076553	68.439461
156.069153	81.963013
159.056061	97.39106
181.074539	98.85141
183.078125	266.512024
196.086716	139.179871
198.102921	2026.8396
281.055939	106.745346
295.0737	103.721016
311.092834	100.299149
311.103668	198.227097
326.088959	359.976257
327.08139	60.147091
327.096985	710.220642
338.089325	581.445435
355.092926	1575.453857
355.12384	58.618168
367.091522	75.042595
369.105408	161.060577
370.116821	563.360474
372.134369	80.664482
373.082367	32.741539
375.100311	64.64621
375.114929	90.21299
386.102722	164.354431
387.110413	717.393127
388.125671	126.521095
398.099823	167.562164
399.116058	249.91008
401.123901	232.5672
402.141785	51.66486
403.10199	209.01033
403.147949	219.232971
405.11972	260.146179
413.088867	475.824341
416.122437	168.445877
417.119751	488.43335
417.129852	151.430252
419.134674	865.492676
428.098175	214.985214
428.113892	779.514526
431.099884	230.77681
431.144928	156.66037
432.158325	193.480469
435.13269	57.292999
445.113403	925.449036
448.15329	35.375374
449.145935	972.258789
456.153198	53.957222
459.14328	303.979126
460.138672	2935.695557
463.124786	1223.57312
473.1586	298.301483
476.14444	376.8284
476.184631	138.597733
477.036621	47.820637
478.149933	1708.923218
478.184082	42.92115
479.147156	297.226837
491.166229	312.50238
503.162476	95.681328
507.193542	68.063889
510.175323	81.016747
523.181946	63.914192
534.180115	586.393005
550.17511	72.671547
552.191345	158.455841
554.1604	100.745911
556.218811	186.452484
566.203674	4913.318848
567.23291	137.808395
569.188171	78.438873
583.981873	35.065781
584.108032	28.228733
584.215088	6881.688477
584.24646	13.281075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216428
PEPMASS=458.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bentamapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(c1nc(OCc2ccc(CN3CCOCC3)cc2)ncc1)c1nc2ccccc2s1
INCHI=InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
INCHIAUX=XCPPIJCBCWUBNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216428
SCANS=4945
56.050072	105.844559
71.074158	91.758812
78.047287	31.45289
91.054222	408.206757
98.06015	229.220581
103.056641	90.203522
104.061935	1253.612427
104.069534	45.02084
105.069908	556.537537
116.062759	49.864193
117.058647	25.627104
117.070389	193.661606
119.085915	135.907639
129.072647	15.36611
130.065109	12.955186
131.073196	26.005995
131.086533	44.693684
132.082092	96.339897
143.074081	26.8507
144.080063	131.732071
146.095642	120.534805
160.112213	30.944456
161.083191	80.944321
189.116653	37.956257
190.122711	1006.766785
190.130585	22.911673
252.045395	31.141138
277.07959	44.956757
371.09668	575.724121
373.089264	11.584207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216429
PEPMASS=562.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MI-773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1
INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)
INCHIAUX=IDKAKZRYYDCJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216429
SCANS=4946
39.022915	51.050346
41.03896	87.254776
44.049713	493.602203
53.038258	26.51948
55.055355	112.970337
56.049427	191.766098
57.070019	1330.469604
57.075596	31.289253
58.066032	41.189186
58.077339	49.757957
69.044861	111.131119
69.070992	65.496208
73.039703	366.447205
79.054871	209.760468
81.069893	2847.892578
83.085281	59.615524
84.043999	913.349548
84.056931	38.403679
84.080437	134.213654
85.039528	66.980255
85.100433	38.291157
95.070702	45.578438
95.086319	644.955078
96.080467	318.098633
97.064537	81.657448
97.101364	33.44746
98.096619	370.039856
99.055855	181.880051
99.080376	128.200226
100.112076	804.303345
101.070763	344.051666
110.097687	46.694588
112.074097	54.059696
112.112228	958.332275
114.091049	658.643066
114.128067	1008.92218
116.098221	28.302063
116.10733	2287.326172
116.114166	42.564987
139.122589	68.400032
140.107712	2231.797363
142.122986	434.72821
154.087845	54.617123
155.005554	60.116405
157.132446	234.409164
164.027542	29.626303
166.005447	1762.929565
166.019592	43.595291
167.116394	35.758373
167.841202	39.794086
168.002289	434.026154
170.013779	44.224785
171.023865	259.135498
171.112869	93.685646
173.019806	40.858208
181.131958	76.495956
182.017563	89.663361
182.999451	108.517784
192.01741	63.272804
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373.032196	47.907406
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446.115631	55.005085
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488.141357	47.834061
490.126923	118.360641
494.123688	43.594479
506.139679	621.744141
507.13916	50.435158
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508.148468	27.386894
544.192444	1630.417236
544.234558	30.501896
546.191467	1267.920898
546.196594	90.82785
547.202087	74.516182
547.211304	36.723946
548.187561	103.128929
562.203125	3764.149658
562.225647	39.869999
563.200806	58.35701
564.200623	2594.6521
565.200378	116.490402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216430
PEPMASS=329.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Girisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(c3cc(Cl)ccc3)=NN=C(C)Cc2c1
INCHI=InChI=1S/C18H17ClN2O2/c1-11-7-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-5-4-6-14(19)8-12/h4-6,8-10H,7H2,1-3H3
INCHIAUX=VQYLGVVODFDFNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216430
SCANS=4947
42.033955	71.512192
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104.04921	39.182087
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130.029449	88.631645
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132.044357	910.829224
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143.035538	89.952087
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152.06279	109.286606
154.063431	60.169762
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163.031555	60.138561
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195.066467	57.667908
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226.041031	90.778015
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230.036667	639.485657
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255.043121	172.030975
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255.079071	35.65509
256.06311	59.626198
256.079712	81.101669
257.059967	3719.843018
258.031036	214.959137
264.086395	30.241623
268.05365	79.413811
268.076263	250.255951
270.067261	140.084412
271.080933	97.777969
272.047333	2428.437744
274.044434	98.945427
277.109985	58.644417
281.060913	156.037048
282.053314	38.197094
282.068787	220.321823
284.062805	50.185501
284.070709	298.518311
284.080017	47.500717
285.07962	1004.601196
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287.069855	93.433998
288.060974	49.429825
288.078461	6927.791992
288.10202	104.302406
297.061279	37.369328
297.079742	421.690826
298.062439	491.573639
298.065735	198.234085
298.087097	747.204468
298.098572	91.418823
311.05603	51.073452
313.073059	2325.124268
313.083832	265.577545
315.069275	164.298691
329.105286	4960.514648
329.137482	47.57972
331.09964	159.350296
331.158752	16.512205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216431
PEPMASS=543.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1cc2c(cc1)OCO2
INCHI=InChI=1S/C30H42N2O5S/c1-29(2,3)22-15-20(16-23(27(22)34)30(4,5)6)28-32(26(33)18-38-28)12-8-11-31(7)13-14-35-21-9-10-24-25(17-21)37-19-36-24/h9-10,15-17,28,34H,8,11-14,18-19H2,1-7H3
INCHIAUX=DTCZSWHPFSCCJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216431
SCANS=4948
41.040524	161.941589
42.033772	163.923447
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44.050278	620.559692
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72.044312	206.386642
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82.0653	1256.248779
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84.08065	457.603027
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91.053093	33.051617
96.081062	1030.34729
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100.075706	1813.157593
102.000687	342.555389
102.036034	117.234474
107.049011	261.415009
114.037682	102.875801
117.071053	60.963737
119.085846	43.468758
121.064842	942.579773
127.08699	74.508003
128.095764	66.38459
130.032455	762.085449
130.042572	47.133297
132.048218	1579.6604
134.060318	150.032349
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135.049179	61.835995
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141.102554	2367.266846
142.032547	1232.984619
145.102249	150.202301
148.077347	85.563789
151.021179	177.354736
151.0392	72.189926
161.083542	68.59449
161.097107	218.840561
161.131393	61.597954
162.050903	44.028267
163.039902	122.243477
163.091843	140.841873
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165.054642	624.897034
175.058411	34.417789
175.089249	95.962158
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177.141937	57.521587
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191.050293	31.643385
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196.09819	96.488762
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219.174866	4227.819336
222.11171	1365.157104
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233.098877	351.611237
234.112473	5333.143066
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249.118088	103.844521
249.130661	9530.865234
249.146652	57.468826
250.152176	32.444637
253.15358	49.770248
263.144409	54.142105
264.105164	1132.139648
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274.220001	128.326447
279.134491	1008.12207
291.143768	118.710129
292.136292	59.548988
293.150421	167.15358
306.151917	779.220459
325.122772	536.258972
348.111847	70.269432
348.176697	185.135544
348.199371	79581.460938
348.222778	1979.752319
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348.750153	135.862915
349.133789	57.797615
349.179443	50.332767
350.19574	1115.414917
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405.258453	850.853027
406.269501	199.631821
452.281647	207.042007
469.306305	341.914703
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510.309418	62.751705
543.247314	45.21209
543.26709	151.863434
543.288757	19600.199219
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545.312622	39.152531
545.462463	39.751373
546.091553	34.972111
546.287048	152.708832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216432
PEPMASS=373.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5494179 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12
INCHI=InChI=1S/C19H20N2O6/c22-18(14-6-2-1-3-7-14)17-9-8-16-15(10-11-20(16)17)19(23)26-12-4-5-13-27-21(24)25/h1-3,6-9,15H,4-5,10-13H2
INCHIAUX=BRYLPYVVKWRBSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216432
SCANS=4949
77.038246	2465.17334
80.049637	197.146301
80.057396	102.609993
93.070091	55.244438
103.040825	93.902222
104.049576	519.143372
105.033417	26556.300781
105.045685	367.273193
105.057732	1162.116943
106.029152	203.678406
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120.080505	1643.874146
132.044022	2364.503174
134.060303	1283.466309
136.074326	158.9263
149.046005	461.568634
150.054977	1428.157593
160.040405	188.68187
163.062607	234.022614
164.070206	845.531372
181.091446	72.927032
183.067703	1608.496948
191.096146	64.561111
192.100845	1497.255005
194.095139	778.928345
197.078888	114.072968
209.088303	179.974457
210.091003	13565.563477
211.098969	29287.816406
211.116211	185.804092
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220.096771	448.460419
225.117233	334.857971
238.084702	225.949646
254.080368	2118.97998
268.097687	216.17038
269.104462	4272.104004
269.114349	259.89798
280.134552	2247.199219
296.12796	1427.692383
297.1362	7621.712402
297.156586	143.365189
327.14389	28.781467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216433
PEPMASS=325.958
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-Bromo-4'-chlorosalicylanilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Cl)cc1)c1c(O)ccc(Br)c1
INCHI=InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)
INCHIAUX=QBSGXIBYUQJHMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216433
SCANS=4950
93.057884	1512.396484
126.011162	272.031738
128.026779	859.08075
142.950439	583.53418
170.945312	299.254822
198.938324	1294.557129
200.938553	338.731171
326.961548	46.174095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216434
PEPMASS=356.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1311385-35-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC1(C(=O)O)CC(Sc2ncn[nH]2)C2C(C(=O)O)C21
INCHI=InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)
INCHIAUX=BBGHHIUQOKQCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216434
SCANS=4951
34.32513	11.0
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166.050644	817.0
167.034714	653.0
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168.06572	140.0
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183.064484	21.0
184.060349	79.0
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193.096634	65.0
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201.069077	73.0
204.030777	84.0
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212.054382	1482.0
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215.005737	88.0
222.03331	81.0
232.019196	58.0
237.092087	79.0
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250.027985	91.0
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255.098099	236.0
261.077148	89.0
267.047668	173.0
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269.034332	108.0
276.415955	34.0
285.06076	99.0
285.067719	143.0
295.099243	84.0
310.100098	55.0
562.408386	11.0
575.806702	11.0
783.01709	11.0
934.399231	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216435
PEPMASS=319.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C12H10F4N4O2/c13-7-1-2-8(9(14)3-7)11(22,12(15,16)10(17)21)4-20-6-18-5-19-20/h1-3,5-6,22H,4H2,(H2,17,21)
INCHIAUX=KDHNDVXHMRYACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216435
SCANS=4952
43.029724	235.235077
44.013672	1010.483459
66.998741	746.313171
67.006401	151.323151
70.040131	17707.578125
82.040756	105.109375
84.959473	1265.002808
93.014511	1878.11438
96.024254	144.830963
113.020203	100.038353
127.03553	16747.128906
139.034836	1591.869263
141.014694	658.821716
148.961441	117.502838
155.029526	303.296143
157.02626	2491.024902
159.040894	431.575989
162.974365	475.480835
163.987091	278.858673
165.013779	674.914734
167.030579	359.640625
169.027298	349.279816
177.032639	164.044037
182.041367	1971.740356
185.020767	1566.745483
187.03624	1362.254272
189.032013	484.685455
193.009232	1368.126953
202.047989	4253.458984
205.027496	801.176941
207.038376	84.852272
210.036087	2768.916748
212.031235	272.552551
213.014435	407.299255
224.063751	1332.12561
230.041306	2236.884766
250.049225	1088.124268
256.050812	544.761353
258.066925	310.460205
302.052826	113.480827
319.083801	488.279114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216436
PEPMASS=441.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)
INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216436
SCANS=4953
69.070107	108.647217
70.066498	71.740379
80.050369	103.497971
84.08007	97.853386
96.024162	158.605682
103.054466	46.160824
114.03463	48.677307
119.067879	39.820721
120.081032	81.065361
121.040077	139.787888
130.064957	218.49498
131.05043	108.134087
131.059311	146.921356
144.080154	94.345177
145.074982	253.370529
147.055923	126.689713
155.088593	79.698372
159.090729	47.513298
160.0625	71.813553
172.112762	197.275665
173.070786	423.856567
175.084702	73.394188
187.121277	199.841751
188.131271	214.977951
190.045822	170.251236
208.036591	208.23526
210.051788	2813.759277
210.069794	80.954933
215.118469	977.290894
226.052765	120.76638
232.146393	719.065369
236.034988	49.053619
254.041351	54.778877
330.084717	188.51799
356.095398	62.563824
382.106018	72.582031
396.171417	41.765869
404.157349	161.699768
406.147369	118.803352
406.157288	184.450912
424.163849	7452.953125
441.189728	3859.49585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216437
PEPMASS=323.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107767-58-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C
INCHI=InChI=1S/C16H26N4O3/c1-5-9-19-11-17-13-12(19)14(21)20(15(22)18(13)4)10-7-6-8-16(2,3)23/h11,23H,5-10H2,1-4H3
INCHIAUX=SBKAARSDXHSHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216437
SCANS=4954
42.034565	132.925095
43.05386	140.164337
53.038666	140.015823
55.054249	1353.328247
67.029022	95.565002
69.044876	366.370758
69.069878	212.892471
80.01384	29.226908
81.007858	86.433914
81.044487	267.786804
82.063904	79.610718
94.039757	230.283218
96.055618	539.750061
99.018059	114.222435
109.072365	62.963013
118.040924	30.213274
122.033714	51.81086
123.066292	169.627823
124.050461	3656.998779
126.030052	111.010956
135.067505	416.314514
136.0522	172.684387
149.046677	114.574791
150.030777	28.146318
151.063126	59.520332
166.097931	129.419479
167.056473	4549.629883
167.071823	35.169212
179.05777	411.227081
191.093872	204.989777
207.092453	59.13702
209.103363	4312.096191
210.10083	90.434975
221.103195	2586.766602
222.099075	135.51181
263.14975	147.911453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216438
PEPMASS=489.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OM-189 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1
INCHI=InChI=1S/C24H36N6O3S/c1-17-12-15-30(16-13-17)23(31)20(9-6-14-27-24(25)26)28-34(32,33)22-11-5-7-18-19(22)8-4-10-21(18)29(2)3/h4-5,7-8,10-11,17,20,28H,6,9,12-16H2,1-3H3,(H4,25,26,27)
INCHIAUX=JVLBGBDQWIMMLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216438
SCANS=4955
42.033508	30.771891
60.055943	202.723526
70.065201	3393.262695
70.071976	110.945312
73.063438	49.205025
80.04895	67.218887
85.077362	71.968719
96.044075	100.571922
97.07795	41.966324
97.087456	38.747341
98.060814	80.503304
98.096298	1018.785522
100.111794	1417.034058
101.093987	106.827309
110.070938	170.191818
112.086914	172.495651
126.09108	75.500229
127.055122	58.227306
127.098015	167.632568
129.069611	125.977539
154.063736	115.443855
155.073105	228.181595
155.094009	59.188698
156.09996	106.868042
167.117966	168.76503
169.089722	94.145119
170.096451	3418.344238
171.103104	1103.706421
171.113922	100.567978
172.589081	19.115452
174.01265	27.73313
179.154999	58.499138
180.136124	188.173157
186.090057	219.718399
186.115387	58.493423
195.14946	1390.883667
195.173065	55.580612
196.158081	22.364635
218.064545	124.319313
220.144791	63.041519
221.175247	34.961945
234.057083	307.562744
237.169479	79.044586
239.154358	89.480995
267.150879	91.822258
301.134521	69.066147
303.108765	18.894384
303.118011	554.656677
304.116486	31.439066
345.137848	103.630775
348.134674	54.266682
362.16568	223.139465
373.132751	155.121994
390.159637	403.538116
392.144073	40.21587
408.278229	45.803436
429.226715	95.13282
429.23233	334.380981
429.239227	18.97197
430.215332	1150.909302
472.238007	524.894653
472.254578	37.900761
489.265045	1671.824585
489.293182	21.065037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216439
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216439
SCANS=4956
42.034779	114.828339
44.049492	253.334763
55.054371	282.939667
56.049381	2222.62915
58.065369	3787.619629
58.070263	65.159515
65.039001	259.422455
67.043335	21.036898
67.054329	552.372986
68.050385	124.682899
69.05777	74.34301
69.070206	119.903709
70.065277	2896.536377
70.071381	62.451805
70.731461	26.72233
72.081039	1059.396606
72.09243	14.659939
80.047943	12.81221
81.070236	332.62619
82.06501	700.360718
84.080818	621.525757
91.035889	29.111177
91.054298	28648.658203
91.065117	154.893875
91.109955	13.561944
91.130951	32.835567
91.75766	11.000484
91.868073	11.02376
91.898888	30.195187
91.964676	16.632694
92.064743	17.488903
92.250984	13.986955
95.086258	305.244659
96.082794	95.174934
101.107422	28.553812
105.069946	60.311962
106.065338	697.455933
108.0802	110.420067
109.08773	86.55748
110.096001	1605.631104
110.105156	91.827721
111.092178	44.343655
112.110062	39.105175
116.04982	760.366394
118.064865	488.035797
119.086029	294.790649
122.096863	72.137772
124.111893	2418.397461
124.123322	74.218582
124.129326	17.581545
127.123322	662.407715
130.063797	47.261078
131.073196	45.984585
131.085785	74.232384
132.080338	675.065063
132.091934	41.006607
133.08815	758.899719
141.137741	194.879791
146.096329	765.550171
178.768402	16.342613
182.095123	57.722107
183.10202	74.189415
199.087296	143.878052
201.101883	67.644371
213.101624	2889.5896
214.655228	14.58345
215.154434	440.32135
224.143082	3945.428223
224.158035	25.301247
224.163803	23.271992
227.119064	1325.822144
244.137558	28.638031
244.145096	332.314178
256.146973	25.740236
269.883514	13.820929
269.891479	27.882078
270.094177	19.56411
270.112762	30.289246
270.14032	88.782188
270.146484	34.97044
270.160187	33449.058594
270.17392	13.004695
270.181	147.575134
270.199646	10.387249
270.824402	20.780844
270.881989	27.212439
271.191864	50.197544
271.20932	10.743881
271.275055	16.073938
271.325653	19.342426
271.504181	15.485606
272.155518	23.413794
272.181458	11.238963
272.327484	19.215584
284.175812	10007.342773
284.191864	143.94101
284.199219	50.311737
285.169403	26.3029
285.204315	22.35767
285.535248	18.622757
286.174194	12.382252
375.21698	139.285767
375.230957	19.604656
376.224487	73.570671
468.288879	36.800949
531.242493	895.858215
533.234192	40.420181
1009.920166	28.633507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216440
PEPMASS=311.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plomestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
INCHI=InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3
INCHIAUX=JKPDEYAOCSQBSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216440
SCANS=4957
43.017677	162.364304
55.054535	74.613464
67.019287	38.874741
67.053917	91.836716
77.038345	232.16452
79.054459	181.57933
81.069252	147.002289
91.054024	401.389618
93.070389	141.437393
95.048729	77.680832
97.065781	51.901215
103.054596	156.47168
105.070015	305.525116
105.077202	43.964413
107.084969	91.649963
109.065842	81.530807
116.059212	60.076977
117.070953	171.363159
119.085709	85.343307
121.065773	264.730225
123.080902	172.235992
127.054115	54.086235
128.061813	211.155106
131.086182	212.289505
133.0672	60.567226
133.101883	135.149124
137.095627	69.156631
141.071014	73.92662
143.086563	230.365204
145.066101	44.748077
145.102219	125.502792
147.080933	100.407288
147.115738	71.001854
155.0858	88.802032
157.102646	91.110153
161.095581	92.906143
166.075287	23.849901
172.124329	59.524075
181.100449	83.370392
183.117905	87.053627
195.117813	67.752541
197.131256	163.510025
199.145599	41.613716
209.131607	22.233416
235.152527	38.391354
241.158463	40.556255
253.15773	23.293793
271.169922	84.555092
272.176849	149.950821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216441
PEPMASS=492.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=birabresib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1
INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)
INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216441
SCANS=4958
58.995232	87.751442
84.054924	110.699348
136.034927	30.316088
138.993454	234.200623
139.019867	136.409088
150.035324	163.587921
162.037827	83.030525
204.060211	189.902985
218.074783	695.027283
223.035538	48.545204
246.069199	490.519409
289.055664	855.079041
291.04599	169.887466
291.055267	79.833908
300.025848	117.180847
314.042206	244.88205
314.051788	643.341919
327.032959	236.724594
327.074646	324.586548
341.062683	6515.103516
342.046814	141.029999
343.060486	1194.193481
355.076721	1060.238037
357.080688	99.671196
357.095184	156.411179
383.0737	6537.85791
383.099182	86.412971
433.087921	130.65271
435.082245	103.17765
474.112946	55.851147
492.128082	147.260086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216442
PEPMASS=514.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=birabresib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1
INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)
INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216442
SCANS=4959
366.048279	49.560238
379.078766	39.045441
381.072937	54.102818
514.102783	137.875076
514.113403	58.886536
516.103821	151.76973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216443
PEPMASS=466.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mocravimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1
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INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216443
SCANS=4960
466.123749	28.790545
468.111053	20.683067
468.119476	48.61861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216444
PEPMASS=444.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mocravimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1
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INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216444
SCANS=4961
65.038315	228.057373
79.053612	54.551533
83.048828	61.325726
91.054405	36749.261719
91.065315	201.16748
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154.077042	87.460609
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184.0354	54.501583
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246.024216	117.938782
248.003571	124.70871
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252.057098	63.546562
261.014038	70.400742
265.06778	44.661392
266.077728	85.762199
271.096588	31.75536
283.089966	42.703876
287.027283	97.814987
301.055634	54.708061
306.084564	52.395329
309.051056	110.317078
311.067413	142.79451
313.043762	66.696266
331.055664	88.089401
339.060974	3193.267578
340.068207	326.942535
340.074738	46.256039
341.058136	611.611877
367.053467	17.802761
444.140564	116.322617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216445
PEPMASS=367.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLIBORNURIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1
INCHI=InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)
INCHIAUX=RMTYNAPTNBJHQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216445
SCANS=4962
39.021431	30.759167
41.039307	37.256493
42.032825	30.75211
43.05489	31.454103
44.0495	29.485338
55.055222	167.237396
56.049461	3611.20874
57.070469	218.005554
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84.043015	49.776375
84.080513	81.676216
91.054306	2509.007568
91.064102	38.219482
93.069817	1414.174561
93.076599	48.212486
95.085617	146.114349
96.08062	652.31842
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100.039917	155.04686
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107.085526	1381.720215
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109.087784	10.516277
109.101379	1183.959961
110.0952	36.187984
119.060753	207.83139
119.084343	42.082546
121.101265	96.080933
123.117203	292.173553
123.125999	16.908455
123.129662	11.125545
133.09903	63.502266
135.117096	1633.694214
135.124847	47.648525
152.143448	1676.665283
152.159409	22.982988
153.128326	92.180428
155.015762	293.28363
170.154343	1248.556274
172.042557	78.144272
196.130264	20.936604
215.046829	61.381233
253.064484	82.584778
349.157379	27.523661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216446
PEPMASS=428.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AK-106 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2
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INCHIAUX=ULNYPYSSPODXCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216446
SCANS=4963
55.018414	49.055408
65.040825	55.092041
89.038307	57.278645
91.053894	2147.847412
106.066986	20.041162
115.054253	4671.805176
116.064034	107.899155
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117.069794	36357.34375
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133.075226	103.414108
134.059906	118.801514
162.055862	101.262062
207.092453	241.542908
235.086029	1121.318237
237.090622	106.386551
238.094345	31.933922
239.104309	53.71936
249.102036	187.091736
252.112839	7660.532715
266.126282	270.753418
277.098114	292.949249
294.124725	1346.912598
295.108337	676.483276
312.133942	4110.979004
312.155975	74.332146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216447
PEPMASS=313.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonorgestrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
INCHI=InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3
INCHIAUX=WWYNJERNGUHSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216447
SCANS=4964
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295.200623	27.841101
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313.21582	290.247894
313.233643	14.201562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216448
PEPMASS=632.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL19236420 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YWDYDHHZJPJPFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216448
SCANS=4965
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614.009033	50.30809
632.999817	22.333078
633.037781	80.712082
634.013916	570.783447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216449
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL19236420 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216449
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216450
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
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398.191132	75.80928
426.171173	85.598236
436.164307	21.866064
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016216451
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322.192139	251.768509
337.216461	1232.294922
337.230164	155.749146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216452
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=GRZXWCHAXNAUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216452
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216453
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216453
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216454
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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585.240784	58.509247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216455
PEPMASS=458.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216455
SCANS=4972
91.053123	81.761185
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105.074326	109.395668
144.079727	150.535568
190.125977	289.167847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216456
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216456
SCANS=4973
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363.047028	890.047729
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396.193207	62.320423
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403.114532	179.78624
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421.105255	2639.578369
423.088379	23.114626
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429.093842	67.360832
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462.118164	21.596079
488.131989	318.381195
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506.141632	431.890228
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544.193848	1153.521729
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546.190674	861.643616
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562.201538	2765.744629
563.229919	38.125748
564.177979	90.938919
564.201355	1790.2323
564.205383	79.98037
566.196289	56.852512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216457
PEPMASS=329.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Girisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216457
SCANS=4974
42.034027	71.166397
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329.104858	5046.685059
330.098389	337.09549
330.437531	18.675388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216458
PEPMASS=543.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DTCZSWHPFSCCJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216458
SCANS=4975
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216459
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016216459
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BBGHHIUQOKQCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216460
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149.021439	391.236359
149.026337	115.763634
149.033249	157.0
149.094055	16.0
150.050629	147.0
150.056396	54.0
153.000717	174.0
155.01622	69.0
163.085159	99.0
164.071442	136.0
165.101974	189.0
166.050781	2126.0
167.005539	36.0
167.034058	577.0
167.147644	27.0
167.930328	11.0
174.056488	76.0
175.01236	226.0
184.057419	125.0
184.063354	223.0
194.042892	188.0
198.021942	79.0
202.049194	122.0
209.095062	77.0
212.05603	1471.45459
212.568237	23.0
213.051666	78.0
222.01358	45.0
222.035858	208.0
222.048691	11.0
237.06929	97.0
237.083801	58.0
255.09877	92.0
267.048126	24.0
267.058075	521.0
268.040619	207.0
274.087891	64.0
285.067169	102.0
292.113495	24.0
320.079224	54.0
338.092804	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216461
PEPMASS=315.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMA3SE8GEH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1
INCHI=InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
INCHIAUX=XHKJBNCTUYFLDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216461
SCANS=4978
41.039406	117.174644
53.038174	71.347992
55.054279	2505.24707
68.049896	301.377594
69.045128	181.157196
80.049377	295.469849
81.045181	562.763123
82.052086	996.952087
83.085152	477.80661
92.05114	195.144821
93.044724	114.990829
95.060699	881.961243
106.066193	83.213936
107.060432	6200.87793
108.032394	400.084686
108.080284	100.786896
109.072441	67.295036
116.049355	231.007034
118.066429	169.2229
119.060974	222.459961
121.076088	205.497681
122.070862	226.034607
127.049484	159.562607
133.075119	578.702209
143.060974	1303.297852
145.075516	371.563385
147.079163	432.052704
160.086594	762.26825
170.071396	1144.701172
172.074432	64.926979
172.086731	331.298492
187.097977	5621.28418
187.109146	138.624878
189.113602	4807.14209
189.126678	49.154747
190.10762	88.280685
209.128876	203.818741
233.102402	295.899231
269.17572	3650.712158
269.203796	59.764526
271.201782	193.059784
315.178558	346.3974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216462
PEPMASS=396.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11734383 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1
INCHI=InChI=1S/C24H29NO4/c1-28-21-14-17-8-9-18(23(26)20(17)15-22(21)29-2)16-25-12-10-24(27,11-13-25)19-6-4-3-5-7-19/h3-7,14-15,18,27H,8-13,16H2,1-2H3
INCHIAUX=OEMZSJXPCJVMGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216462
SCANS=4979
25.891296	56.965298
40.020351	86.50518
41.026089	136.298843
42.03455	4097.819336
44.049797	589.417908
55.05468	326.014709
56.049698	5819.005859
56.055717	138.843628
56.059399	10.974744
57.070129	57.96719
58.028851	1011.457336
60.044647	1261.961182
67.054367	445.796722
68.050453	86.554749
79.054764	193.536713
82.065491	341.688904
84.080856	13221.821289
84.090057	88.544365
84.097008	27.841928
86.059982	2877.310303
91.054733	2046.341309
96.08062	201.627838
103.053764	780.134094
105.069595	500.652954
112.075699	5775.503418
115.054543	255.054031
116.062714	156.191681
117.070038	1479.560181
127.056702	102.324951
128.062363	502.329132
131.084961	1068.00061
143.085571	3526.681641
144.080856	63.68372
145.089874	43.820728
145.100983	1144.423462
146.074753	117.599876
151.073074	81.113525
155.085556	157.279663
160.08847	130.614426
160.111725	362.089081
161.055511	40.977959
162.12822	468.99762
172.052353	32.318176
172.112106	21372.082031
172.12468	41.515205
173.136307	12.684377
173.409653	19.799532
173.683304	13.729625
190.12265	37466.4375
190.140488	108.253471
190.5224	16.348188
190.531067	32.267097
191.105637	220.284439
191.269196	37.012547
191.538803	15.103146
191.813126	12.046923
192.144257	34.562469
205.086334	13.159003
219.101364	121.761208
248.127472	143.27005
378.2052	560.067383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216463
PEPMASS=441.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
INCHI=InChI=1S/C24H23F3N4O/c1-13-9-14(11-15(28)10-13)16-7-8-29-12-21(16)31-24(32)20-6-5-19(27)23(30-20)22-17(25)3-2-4-18(22)26/h2-8,12-15H,9-11,28H2,1H3,(H,31,32)
INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216463
SCANS=4980
96.023033	98.125008
119.06028	108.504379
121.038635	142.965897
133.076782	89.096283
147.055817	293.497986
161.069656	77.469803
172.112045	119.977821
173.070801	713.423279
187.123795	316.758057
189.137482	142.023178
190.047928	53.198448
208.036087	234.146133
210.052078	1690.708008
215.118118	692.26178
232.143539	294.30722
382.118561	191.681168
406.158386	144.827194
424.163574	6906.561523
441.189819	3101.340332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216464
PEPMASS=323.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107767-58-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C
INCHI=InChI=1S/C16H26N4O3/c1-5-9-19-11-17-13-12(19)14(21)20(15(22)18(13)4)10-7-6-8-16(2,3)23/h11,23H,5-10H2,1-4H3
INCHIAUX=SBKAARSDXHSHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216464
SCANS=4981
41.039028	84.743866
42.034588	416.496307
53.038551	164.572739
55.054249	1757.008545
69.045006	355.995728
69.070091	587.992188
70.064034	96.673042
81.045456	204.626389
83.023964	237.570221
96.055031	1004.075378
108.054947	303.338074
110.031387	168.383072
122.035522	207.884689
123.066376	389.165405
124.051048	4513.737793
126.031319	211.538254
135.065125	265.651123
136.050323	331.448883
142.061005	100.965195
147.066956	73.302559
149.047455	254.218292
150.100128	68.618179
151.061966	214.757828
165.114456	126.298653
166.096832	191.916382
167.05629	5948.848633
167.068436	175.90448
179.057266	502.033752
209.103714	4627.814941
221.103775	3582.950195
235.11937	100.895592
249.132767	105.291245
305.194305	71.80748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216466
PEPMASS=489.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OM-189 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1
INCHI=InChI=1S/C24H36N6O3S/c1-17-12-15-30(16-13-17)23(31)20(9-6-14-27-24(25)26)28-34(32,33)22-11-5-7-18-19(22)8-4-10-21(18)29(2)3/h4-5,7-8,10-11,17,20,28H,6,9,12-16H2,1-3H3,(H4,25,26,27)
INCHIAUX=JVLBGBDQWIMMLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216466
SCANS=4983
60.056774	144.166748
70.065315	2083.169434
70.071381	60.92313
83.04911	135.79361
83.061577	25.245667
97.089195	156.656494
98.095406	706.561401
100.111526	789.912292
110.072388	132.382248
112.088654	299.250671
129.069946	218.155609
138.062897	75.557358
155.074341	140.964294
170.096176	2323.618164
174.013702	174.750641
180.135544	169.223557
195.148895	463.224487
218.062637	333.867432
221.179352	149.324265
234.058243	347.743042
237.167953	107.757149
254.194672	193.720947
303.118225	88.501999
348.137329	71.802147
362.166229	227.529953
390.160431	191.096085
430.215179	528.29187
430.233887	118.671036
472.23645	505.516327
489.264923	1129.794678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216467
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216467
SCANS=4984
44.049595	79.386497
52.217304	34.295586
55.054501	224.36087
56.049652	2144.770996
56.055702	81.027046
58.065441	2827.795898
58.071873	135.815796
65.039101	155.650299
67.054474	339.046356
69.06929	75.749168
70.065384	3066.841309
70.070663	73.310669
72.081467	685.03595
80.049507	81.082497
81.070412	666.321228
82.065002	687.783875
84.080505	639.480774
90.997963	28.927044
91.054146	21859.712891
91.062286	186.087463
91.695793	26.457874
95.085457	78.169273
96.081833	417.898193
106.065361	651.540222
106.073807	70.086449
110.096031	1809.490845
110.103249	111.903534
112.112495	82.942795
116.04921	665.782471
118.065079	403.26474
119.088737	154.140961
122.095154	116.56131
124.11216	1313.517456
127.123161	679.634338
128.105057	24.996698
131.084686	53.059246
132.079727	353.224426
133.087891	678.23053
141.138199	157.501389
146.096359	494.884918
213.101913	2264.419189
215.153687	455.014923
224.143265	3159.628662
227.117004	1227.33667
228.821899	16.167084
235.316757	47.781902
244.143127	324.08902
270.143616	134.243576
270.159882	28829.099609
270.180389	160.837875
270.779022	28.107006
271.043762	11.843095
271.297211	15.488358
271.450226	10.572314
271.544067	36.804691
271.568298	32.003998
272.161163	163.518997
272.17749	22.191679
284.175751	9393.717773
284.192963	42.010117
284.203705	17.029293
285.706573	11.808932
375.220642	146.659637
467.279541	33.746666
531.241638	527.599182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216468
PEPMASS=311.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plomestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
INCHI=InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3
INCHIAUX=JKPDEYAOCSQBSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216468
SCANS=4985
41.038662	44.105232
43.018124	47.809566
53.039822	72.968994
55.055904	31.62097
67.05542	207.106354
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77.038544	182.934479
79.054337	144.707031
81.070778	135.069611
82.040756	45.998489
83.049118	71.895668
91.054054	590.077454
93.07003	153.662781
95.086037	57.489361
97.064835	154.984207
105.044769	48.566406
105.070892	297.65863
107.048836	126.539803
109.06472	237.230194
117.070045	220.183289
119.08506	209.81012
121.065338	193.046707
128.061447	192.561325
129.068466	222.343597
129.076691	109.959473
131.087845	118.135147
133.063629	43.091564
135.082397	51.480675
142.077179	45.730709
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149.094131	78.960732
157.100815	69.506683
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160.12088	45.394695
165.070801	76.717819
169.104233	77.544235
181.102173	103.946068
183.117615	67.964912
197.132263	48.252483
207.118103	46.085468
235.147156	38.409485
253.159561	27.562775
269.190399	53.890404
272.176514	86.808502
311.200562	47.823582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216469
PEPMASS=514.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=birabresib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1
INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)
INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216469
SCANS=4986
514.110107	120.858521
516.105286	39.518501
516.120239	10.826496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216470
PEPMASS=492.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=birabresib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(s1)-n1c(C)nnc1C(CC(=O)Nc1ccc(O)cc1)N=C2c1ccc(Cl)cc1
INCHI=InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)
INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216470
SCANS=4987
108.044525	48.952057
136.021957	24.781582
138.993683	185.154526
149.069122	28.695629
177.049484	36.762409
218.068954	55.934982
218.076645	385.126343
238.058762	126.961266
246.069901	366.250641
273.022095	33.565361
274.046295	22.26989
274.050842	58.10096
289.017242	41.18985
289.05069	32.429001
289.059021	225.910843
290.068939	54.559441
291.033997	61.741131
305.094604	43.525894
312.047668	13.705109
314.05191	537.621399
327.034729	161.652222
327.066406	65.05426
340.066101	130.634186
341.062653	4367.314941
342.045654	119.551659
342.056213	114.156792
343.075317	16.247469
355.068695	139.480148
355.078674	466.460846
383.073425	3591.210938
383.094696	17.896709
386.786285	15.412992
433.090576	121.748024
474.107758	28.214127
474.121857	67.716324
492.126404	102.905281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216471
PEPMASS=444.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mocravimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216471
SCANS=4988
65.038559	334.561157
81.034775	14.790039
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128.062042	121.382973
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154.077591	59.490074
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163.031509	91.188049
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175.02919	133.928741
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213.038101	155.963898
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248.007233	52.590744
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249.012314	230.516266
262.025543	86.680054
263.013184	26.636866
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278.079956	95.081924
300.034302	23.697781
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331.05426	74.098122
339.060211	2342.536865
339.069977	44.078056
339.092773	34.727158
341.07077	81.508766
349.069092	39.78318
426.125671	32.85873
444.147827	21.499525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216472
PEPMASS=466.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216472
SCANS=4989
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1287.27063	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216473
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ULNYPYSSPODXCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216473
SCANS=4990
65.039833	70.102753
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239.103699	192.186966
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252.112961	5540.356445
252.130554	38.863022
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311.126678	39.113575
312.134338	2471.585938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216474
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonorgestrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWYNJERNGUHSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216474
SCANS=4991
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313.214355	102.675858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216475
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YWDYDHHZJPJPFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216475
SCANS=4992
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216476
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016216476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216476
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216477
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=PFGKQRWHIVJCSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216477
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1168.839111	11.0
1279.191528	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216478
PEPMASS=373.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5494179 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1ccc2C(C(=O)OCCCCO[N+](=O)[O-])CCn12
INCHI=InChI=1S/C19H20N2O6/c22-18(14-6-2-1-3-7-14)17-9-8-16-15(10-11-20(16)17)19(23)26-12-4-5-13-27-21(24)25/h1-3,6-9,15H,4-5,10-13H2
INCHIAUX=BRYLPYVVKWRBSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216478
SCANS=4995
67.054489	10.828009
77.038887	1943.430298
79.053764	300.450592
81.069092	32.798973
91.054192	100.986328
104.049606	200.24704
105.033592	12255.070312
105.047684	99.884972
105.057236	796.122803
105.066917	94.240257
106.028603	185.994141
106.065346	3312.93457
106.29924	14.750315
120.079842	1494.544678
121.10482	18.76156
132.044769	1122.713013
134.059677	654.385803
148.037796	69.351639
149.048096	787.534668
163.061081	71.993759
164.07045	529.937683
164.10704	494.29007
168.081207	149.033279
170.061462	129.343842
174.129013	58.666943
177.09259	13.194171
183.069504	831.710388
191.090805	63.887672
192.101669	683.598511
197.122299	97.773849
208.075058	129.475647
209.085281	300.853821
210.091141	7443.057617
211.099411	17024.251953
220.098007	259.222076
224.105774	172.77832
225.11676	368.381287
238.08696	344.182648
254.08197	1281.358032
255.088287	1655.908447
268.096893	242.056122
269.105164	2273.860352
280.132477	1405.439575
296.138702	100.003815
297.135101	4303.210938
297.149292	68.922668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216479
PEPMASS=504.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216479
SCANS=4996
31.60807	11.0
43.017902	85.0
62.789112	12.0
66.086998	11.0
69.024918	11.0
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80.313904	11.0
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151.147324	103.0
165.161621	107.0
171.112167	58.0
262.115021	92.0
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310.10434	11.0
345.135132	100.0
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353.23822	11.0
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417.308289	85.0
443.244659	87.0
445.326965	99.0
446.398163	39.0
481.800201	11.0
503.298615	76.0
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504.299774	79.0
505.353943	101.36364
507.259735	51.0
566.5047	11.0
628.603455	11.0
637.486755	11.0
923.398132	12.0
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965.952881	11.0
1168.903564	13.0
1174.021118	11.0
1174.580811	11.0
1185.024902	11.0
1193.06189	11.0
1225.481567	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216480
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216480
SCANS=4997
45.035271	51.756493
65.038757	558.100769
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77.038429	114.804642
91.046822	111.931969
91.05423	7359.322266
91.065109	78.457283
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101.039047	69.388115
105.06842	33.865005
111.044655	164.310471
116.049171	112.256676
119.049278	1803.995972
120.044365	506.42749
120.66613	12.826291
121.028427	7617.779785
121.038902	486.745544
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122.803551	16.094379
128.049362	149.410019
130.039764	67.186897
131.085846	87.478645
133.028488	52.508656
133.10173	155.38446
146.059418	188.103851
147.044327	8292.087891
147.074936	17.671722
148.946152	14.046029
162.017563	146.94873
172.039886	230.163162
175.039062	2215.618896
175.060577	21.820669
200.035675	63.579136
211.066162	88.272285
223.074402	66.943123
228.041656	67.239723
238.088806	97.953377
239.054703	46.390865
248.071594	173.499008
251.066437	56.011505
252.071136	101.002533
253.12178	340.587372
265.071472	42.415672
266.082306	953.447998
268.622803	15.006599
276.061005	39.044952
277.072632	39.847828
278.150452	21.273746
289.058685	67.622261
293.064545	19.02494
293.070923	81.797386
294.075684	832.464233
306.145691	48.156895
370.142365	52.673168
395.136963	35.078354
398.176147	109.840614
426.173065	43.816982
436.160126	110.627975
437.148987	111.098961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216481
PEPMASS=397.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MELENGESTROL ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O
INCHI=InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3
INCHIAUX=UDKABVSQKJNZBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216481
SCANS=4998
39.023342	112.184944
43.018345	2319.352539
43.023979	126.512566
45.034653	89.346352
55.018852	157.741257
55.054466	335.280823
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77.03875	118.329025
79.053993	597.377991
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91.0541	1425.529175
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105.069656	1313.725464
107.048996	123.878464
107.085999	807.534912
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115.055595	167.908569
117.070381	587.488647
119.085091	1052.256348
119.103416	71.19175
121.064293	591.519226
121.101456	428.677917
123.079628	366.354309
128.062698	284.447571
129.070114	791.592407
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246.141373	485.582855
249.128738	105.870102
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251.143723	299.078278
251.178482	397.572052
253.151306	40.390854
253.1586	600.795959
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255.175476	59.233444
260.154205	97.095634
261.165527	1491.326416
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263.143005	269.502686
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275.182404	167.50766
276.181824	68.140335
277.159027	400.36792
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279.154388	68.385361
279.174194	9631.115234
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286.172607	50.748535
293.191101	1461.720581
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301.193909	133.621948
304.184753	90.535515
319.204102	245.23317
322.192871	78.83152
335.198364	52.383224
337.21637	1101.203735
338.030853	13.321439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216482
PEPMASS=349.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLIBORNURIDE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1
INCHI=InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)
INCHIAUX=RMTYNAPTNBJHQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216482
SCANS=4999
46.065155	65.759567
67.054001	34.908577
124.075722	12.611549
169.085602	28.664747
193.084717	16.264847
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235.131424	13.59446
331.148804	24.113935
349.127411	52.354027
349.163208	41.296463
349.196594	42.691105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216483
PEPMASS=458.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipatasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1
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INCHIAUX=GRZXWCHAXNAUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216483
SCANS=5000
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387.158295	8987.805664
399.157806	493.862915
458.231934	1577.52124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216484
PEPMASS=425.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camicinal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cc(F)ccc4)CC3)cc2)CCN1
INCHI=InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3
INCHIAUX=RZKDEGZIFSJVNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216484
SCANS=5001
55.053905	471.352905
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67.054138	761.696411
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222.106461	79.955612
325.171295	3312.388916
425.271881	5015.62793
425.294891	61.47081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216485
PEPMASS=584.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=t-0156 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2c(c(OCc3ncccn3)ncc2)c(=O)n1Cc1cc(C)ncc1
INCHI=InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3
INCHIAUX=JEMJAABFSYOLAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216485
SCANS=5002
65.038643	145.230225
66.033401	129.985062
77.038391	477.312317
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016216488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216488
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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57.080532	11.0
85.990067	11.0
108.535698	11.0
126.961929	11.0
169.697693	11.0
186.417435	11.0
224.268646	11.0
269.170197	11.0
406.253235	11.0
426.039459	11.0
428.753937	11.0
459.343536	11.0
486.764343	11.0
583.240234	11.0
665.873413	11.0
772.53125	11.0
908.682983	11.0
918.443054	11.0
1015.785461	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216491
PEPMASS=356.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1311385-35-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BBGHHIUQOKQCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216491
SCANS=5008
44.03793	115.913475
44.04953	3300.576904
44.057102	108.955093
65.038467	397.716309
67.053978	475.854309
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102.011642	1970.52832
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120.043892	1542.654297
121.028008	1250.131836
122.060081	4166.97168
138.055115	794.40741
139.037155	500.360321
148.037659	576.863037
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166.049622	1265.291382
167.035065	717.152222
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176.028061	142.506012
184.05983	347.370178
194.044724	273.249725
212.055847	1724.191406
255.100296	141.759033
267.056183	684.569397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216492
PEPMASS=315.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMA3SE8GEH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cc1
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INCHIAUX=XHKJBNCTUYFLDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216492
SCANS=5009
53.037868	199.829681
55.054352	2077.513672
55.775066	14.240175
68.049576	253.038422
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106.051773	57.587456
107.060188	6204.406738
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108.032066	168.091293
108.056664	69.665649
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109.039421	502.562073
116.049461	229.935989
116.055862	68.180016
118.06601	276.812225
119.057373	117.67054
120.442497	31.072573
121.07682	167.577866
122.071304	230.892014
127.049706	173.82695
131.062103	88.259048
133.078186	378.555939
143.061234	747.595642
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146.070892	380.19046
159.079498	209.63031
160.087524	585.675293
170.071823	1200.927734
172.088287	292.68158
178.143997	95.761406
185.082886	64.699074
187.098083	9031.479492
189.113876	5829.330566
190.109818	313.554413
209.128922	484.857178
233.101135	221.609177
269.176361	5205.017578
270.16925	143.548248
271.201569	104.438934
315.182617	288.177948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216493
PEPMASS=396.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11734383 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CN3CCC(O)(c4ccccc4)CC3)CCc2c1
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INCHIAUX=OEMZSJXPCJVMGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216493
SCANS=5010
41.025711	139.831741
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42.040672	156.313828
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91.05394	2457.879395
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103.05426	1305.450317
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117.08094	76.861725
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128.06221	824.790894
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155.085251	176.633926
158.070892	70.584213
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162.12825	740.990906
172.112091	23129.296875
172.126663	132.434143
172.132782	63.581337
173.036652	25.973904
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173.850693	20.093588
174.129303	58.223759
189.917465	39.821087
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190.122849	44226.5
190.140076	242.136261
190.522751	43.221588
190.531418	46.893761
191.078125	28.616695
191.105804	220.366791
191.412659	17.651525
191.703903	15.406577
191.753708	15.325293
195.374649	11.457627
219.102142	117.755127
248.119308	45.63599
248.127426	214.5047
378.20578	581.80072
378.22226	41.5494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216494
PEPMASS=441.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1210608-43-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(N)CC(c2c(NC(=O)c3nc(-c4c(F)cccc4F)c(F)cc3)cncc2)C1
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INCHIAUX=VRQXRVAKPDCRCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216494
SCANS=5011
51.022549	24.337675
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440.820892	30.248617
441.190094	4508.865723
442.250061	29.712498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216495
PEPMASS=323.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107767-58-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C
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INCHIAUX=SBKAARSDXHSHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216495
SCANS=5012
39.023506	98.941254
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53.037956	54.734413
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249.136246	165.46286
263.149048	302.429291
263.16037	52.217926
305.195587	75.269997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216496
PEPMASS=489.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OM-189 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2c3cccc(N(C)C)c3ccc2)CC1
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INCHIAUX=JVLBGBDQWIMMLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216496
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489.264893	2229.338135
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907.853455	26.477026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216497
PEPMASS=531.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216497
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124.112404	2001.840942
125.120049	20.493486
127.122978	568.123108
127.12973	47.399899
129.109344	80.500153
131.086029	145.375031
132.081436	847.421509
133.08342	63.519287
134.096756	784.002869
141.139984	108.472664
144.042648	46.757088
146.097153	796.532532
183.103973	115.380707
201.099884	60.912472
213.091995	68.676163
213.102798	2135.143066
215.155212	669.522888
224.143814	3302.12085
227.117615	1284.364868
227.130035	32.734844
244.147583	161.219894
256.146332	68.389732
270.056702	16.03727
270.119293	35.741142
270.130768	32.458282
270.1604	31535.099609
270.181793	175.466263
270.646118	19.728062
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284.17569	9404.65332
284.194855	69.336723
285.192902	39.656872
334.189178	107.925346
375.224518	100.643135
531.243042	853.933105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216498
PEPMASS=311.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plomestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
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INCHIAUX=JKPDEYAOCSQBSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216498
SCANS=5015
39.021164	43.079082
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55.017231	189.446564
67.018364	62.565083
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115.053711	40.630894
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195.11731	64.237114
195.122787	85.432709
197.131638	49.589306
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254.16832	44.539055
271.164734	48.077957
272.177979	146.768951
293.191345	64.727264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216499
PEPMASS=492.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=GNMUEVRJHCWKTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216499
SCANS=5016
57.045677	77.457779
58.994354	124.165833
69.009468	46.201221
84.055641	66.400719
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108.055725	62.945282
110.033051	70.309288
118.065041	51.042095
134.058167	28.083162
136.033005	67.403564
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139.020111	145.141251
149.071548	52.356785
150.009689	29.444578
150.03653	99.656235
163.032669	73.372673
177.048538	89.881119
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204.061249	139.04747
218.075119	976.750366
219.072098	22.822422
238.058395	176.198776
245.088104	35.313236
246.070404	625.695862
272.07428	53.44714
273.024078	179.010696
274.046204	168.371948
286.039459	43.261768
289.021729	62.895435
289.055847	377.529724
289.06546	55.238037
291.052765	91.162018
300.036041	62.025455
313.054596	65.966522
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314.05191	531.369019
315.06723	78.92218
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318.066162	21.866411
320.111542	31.355324
327.040009	92.81311
327.072845	113.260445
329.032928	20.56127
340.060303	52.232578
340.073669	112.249481
341.063171	5428.065918
341.099945	27.510149
342.040894	24.743933
342.050995	303.83429
343.072968	64.104507
355.067352	439.960876
355.077637	691.693237
383.073242	5407.103516
383.089783	180.119049
384.046082	41.475288
385.048981	63.479263
433.086395	129.11795
474.118011	179.390747
492.128052	109.007111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216500
PEPMASS=444.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mocravimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1
INCHI=InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2
INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216500
SCANS=5017
43.017593	19.628756
44.979885	72.821121
55.054306	87.887558
65.038567	524.884155
84.974304	120.861641
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91.053894	37342.023438
91.061935	73.772774
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107.051163	73.754021
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128.061508	46.037895
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153.06929	68.34626
155.082535	50.723541
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162.023193	29.773043
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175.030518	209.050644
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181.042099	37.567379
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331.058258	129.812012
339.060913	3155.451416
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341.055817	454.011993
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426.130524	44.274487
444.136322	88.851494
444.141205	85.71199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216501
PEPMASS=466.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mocravimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CO)(CO)CCc1c(Cl)cc(Sc2cccc(OCc3ccccc3)c2)cc1
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INCHIAUX=IINUNQPYJGJCJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216501
SCANS=5018
107.00956	32.109295
123.042664	55.77747
171.026077	43.275917
179.070526	65.917473
518.278564	10.140619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216502
PEPMASS=428.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AK-106 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1ccc(-c1c(OC3Cc4ccccc4C3)c(N)cc(CCC(=O)O)c1)c2
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INCHIAUX=ULNYPYSSPODXCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216502
SCANS=5019
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312.13446	3124.596436
312.146545	28.754549
314.144745	43.424976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216503
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levonorgestrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
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INCHIAUX=WWYNJERNGUHSAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216503
SCANS=5020
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267.176117	86.889122
277.192535	82.357674
295.20929	279.795471
313.218018	253.697632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216504
PEPMASS=543.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-060 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DTCZSWHPFSCCJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216504
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469.306183	506.268066
543.259338	138.115051
543.28949	20148.580078
543.315674	282.415863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216505
PEPMASS=373.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BRYLPYVVKWRBSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216505
SCANS=5022
43.017593	63.444706
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296.12674	539.432434
297.136688	3424.969727
298.041595	29.474548
298.434509	19.391253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216506
PEPMASS=397.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MELENGESTROL ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UDKABVSQKJNZBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216506
SCANS=5023
40.961918	28.642246
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223.147858	3074.413818
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225.124573	117.640213
227.144012	355.831512
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235.1492	936.133423
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236.156448	4900.772949
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237.163055	5925.092285
246.14122	199.890411
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249.165283	500.879456
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261.162781	1241.832397
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276.190155	388.579559
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293.191223	845.98877
294.196045	2929.189209
296.284851	33.564915
337.215179	1493.808838
458.092163	10.282458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216507
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
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INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216507
SCANS=5024
45.033966	57.696262
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398.175812	157.018723
426.173553	91.25705
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437.152039	39.81884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216508
PEPMASS=408.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Disobutamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C
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INCHIAUX=YKFWMDHZMQLWBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216508
SCANS=5025
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323.186096	1062.19519
408.279266	761.01001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216509
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABEXINOSTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
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INCHIAUX=MAUCONCHVWBMHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216509
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216510
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gefitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1
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INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216510
SCANS=5027
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337.167755	33.551144
417.16098	28.113125
445.160889	71.872276
446.154358	70.376968
449.161804	56.483768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216511
PEPMASS=277.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLINDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216511
SCANS=5028
90.395012	11.0
100.077057	147.0
125.097557	11.0
580.655945	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216512
PEPMASS=372.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arotinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216512
SCANS=5029
39.023346	191.635635
41.039242	197.92453
44.013103	185.865143
44.979431	324.768951
56.040657	114.267242
56.049709	24070.306641
56.058434	193.352295
56.582558	32.995979
57.048275	93.902878
57.069752	5995.570801
57.075092	102.004021
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59.990433	112.483139
73.010712	687.75415
74.059891	24892.369141
74.069702	187.32663
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74.633087	49.097126
76.951477	144.079498
85.010269	133.067429
86.096863	69.152489
90.036079	114.817818
94.996048	187.106705
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102.967102	1872.52063
106.032578	193.732758
116.98159	107.550575
122.00795	148.805756
124.020462	248.391571
126.968063	115.419731
128.98291	203.950195
130.12207	127.313026
136.021332	90.275284
138.966721	230.189941
139.975021	1774.403931
153.979446	758.81427
155.993195	326.227966
166.985916	300.74234
172.954773	319.598328
194.009109	88.724716
197.95015	507.809814
199.965103	2548.782471
200.007294	89.635635
201.01651	102.271263
209.967468	155.051346
210.997864	293.534485
223.001343	180.948654
223.932068	107.423752
225.944946	2308.318604
226.994308	126.352303
238.022339	201.483139
241.960617	160.338699
242.971497	8110.80957
243.729401	38.089081
254.970398	215.178162
255.991501	130.134857
268.987671	497.614075
280.98764	1790.002075
280.999542	172.479126
282.978302	107.576248
298.01358	6034.481445
298.997681	20819.458984
300.303253	26.300959
301.006989	154.067429
316.024475	4632.040039
317.011444	297.606537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216513
PEPMASS=483.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilobradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1
INCHI=InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3
INCHIAUX=OBUFMJDDZTXJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216513
SCANS=5030
42.03281	111.023933
56.050854	89.385559
58.065201	5752.163574
69.069382	102.385666
77.038925	449.769562
79.054306	796.93988
81.070297	191.494965
91.054321	254.491684
96.081093	293.259918
97.066177	45.013844
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103.054283	981.077148
105.069923	4071.641602
106.08493	32.260689
107.048981	298.393982
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110.096619	5502.627441
110.108452	84.866066
112.111923	290.7388
118.041718	766.410828
120.056755	614.246216
121.064636	798.237
131.049484	65.339752
131.07312	43.901047
133.065109	2018.324829
134.072067	2701.323242
135.043793	1023.014221
136.666138	21.716837
137.097809	125.136734
139.073624	52.640076
147.06636	71.271614
149.060669	229.837234
150.067627	7908.128906
150.082138	108.543365
150.544571	15.388453
164.083206	276.036316
164.960846	50.659859
165.090759	29090.539062
165.105972	182.531601
165.111755	65.194008
165.326233	21.712622
165.878265	14.001197
166.552231	66.902901
175.099457	202.088303
177.089813	559.431274
179.106018	232.260086
189.087906	94.12368
191.10759	129.220444
194.117996	364.88797
204.10257	123.158798
206.118958	654.458618
207.100723	322.64624
208.132355	314.323029
218.117889	132.029434
220.133713	209.533417
234.148239	49.310558
236.128891	1725.139648
248.164261	276.883087
257.138306	73.201912
260.163727	607.953552
262.180176	1802.120117
272.163544	111.482025
274.178925	393.869019
302.167847	65.488815
302.174469	122.64402
331.20163	7442.099121
331.230804	133.615494
467.252167	73.838615
468.257233	120.722404
483.285217	26504.960938
483.311432	213.472504
484.150208	47.299618
484.335052	38.810219
484.826019	19.967384
485.651093	18.645962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216514
PEPMASS=364.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-37344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)
INCHIAUX=ZGGNJJJYUVRADP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216514
SCANS=5031
36.601044	55.25005
39.022961	110.466011
55.017666	275.18924
74.460556	73.078934
77.038414	342.563049
79.054108	1295.650269
91.054306	18376.494141
91.06427	64.199272
91.068336	151.149231
92.190369	14.481971
93.069565	150.793564
95.048668	35.150261
103.054382	700.976135
105.033173	240.57019
105.070023	779.860046
107.049339	21063.990234
107.06266	87.568199
107.085831	28.563929
107.827827	11.611854
108.129486	22.170286
109.064308	143.276901
115.054092	12301.444336
115.066589	145.038467
116.061676	1114.079224
116.068459	31.422901
117.069954	9249.333008
118.064651	540.172546
118.93988	61.291592
119.050133	234.345215
119.072777	1284.33313
119.085266	7776.112793
128.060806	116.333755
129.069641	325.859985
132.057144	477.815002
133.064301	1472.10791
133.081757	111.227943
135.080322	2760.362061
139.032349	75.653969
145.065796	249.772263
145.075897	3548.222412
145.100174	38.312172
147.080399	15854.001953
147.093765	55.978214
148.249023	24.710846
154.043076	1384.370972
165.054779	14257.763672
165.064148	44.856388
165.070587	55.403458
165.82045	27.490591
193.085739	19118.576172
193.103851	117.786652
194.20726	33.792408
346.119659	273.162476
346.128632	69.782593
364.131714	110.457726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216515
PEPMASS=387.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oliceridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1
INCHI=InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
INCHIAUX=DMNOVGJWPASQDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216515
SCANS=5032
32.828014	46.653358
43.017887	727.832703
44.979038	138.726593
53.038658	1830.830444
55.056057	202.620316
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60.991093	306.860901
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67.05442	375.858978
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73.010559	150.742569
83.086723	137.284027
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86.989204	551.493225
87.02533	45.5578
87.030815	16.116243
97.010719	4653.693848
97.02018	54.464073
99.006912	79.598145
99.0261	5768.072266
99.034012	76.836823
99.666786	33.667263
101.022316	148.190918
106.066032	96.192833
111.998215	395.417389
117.059273	192.26828
118.064407	267.362091
119.071892	493.866913
125.009003	86.170403
125.017815	106.73391
126.97715	19.523188
127.009071	116.044861
127.021278	80631.257812
127.035042	716.037781
127.194519	20.221649
127.345749	22.984732
127.353485	17.593056
127.361061	37.079517
127.540573	17.374491
127.789871	18.999802
127.840569	35.040344
127.878235	19.720911
127.902664	33.028313
128.05191	24.23315
128.436096	39.451298
129.016479	1523.856689
130.064774	160.102493
132.081345	2115.305664
134.095612	208.157761
144.081223	284.047852
162.090637	370.633118
198.12796	85.420761
200.143616	152.74382
244.169495	25011.322266
244.183563	49.015594
244.189728	35.993607
245.017502	12.152554
245.3255	32.944237
247.05928	22.301012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216516
PEPMASS=315.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pergolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3
INCHIAUX=YEHCICAEULNIGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216516
SCANS=5033
41.039139	295.748077
42.032639	115.456383
43.054321	176.155731
44.050526	233.594315
45.988796	131.759247
55.054813	137.495605
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61.010643	2868.624268
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100.112213	928.089661
103.054893	82.24675
110.096802	39.027626
112.11261	959.001099
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192.081314	1443.31665
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194.097336	1025.639526
195.092163	41.812675
196.112732	1199.459351
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198.127625	514.879822
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223.121262	110.257095
225.137741	449.765564
238.149673	91.548744
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241.088501	71.527328
244.115402	201.506363
246.130768	212.560699
253.166946	38.883251
256.1138	263.997742
258.129303	190.480209
267.185303	1569.697876
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270.115356	49.691887
272.132629	195.102631
313.173065	199.935242
315.189209	13431.017578
316.17627	16.595072
317.181854	81.288315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216517
PEPMASS=346.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=80066-81-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1csc(N=C2SCC3Cc4ccccc4CN23)n1
INCHI=InChI=1S/C16H15N3O2S2/c20-14(21)6-12-8-22-15(17-12)18-16-19-7-11-4-2-1-3-10(11)5-13(19)9-23-16/h1-4,8,13H,5-7,9H2,(H,20,21)
INCHIAUX=NSSBLCWNITXZRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216517
SCANS=5034
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44.980465	527.583008
55.019512	89.615311
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117.069946	5890.572266
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129.084778	135.552902
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267.094696	128.748154
273.051727	972.693176
273.064026	152.439178
300.047089	55.582207
300.062836	27975.691406
300.081787	92.285416
301.161987	17.076605
301.283783	11.279733
302.059753	736.809204
302.092194	68.633263
303.304382	20.770775
304.067139	13.462022
345.960693	31.234509
346.068634	8735.53418
346.079895	115.345734
347.085114	56.719917
348.066223	116.915512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216518
PEPMASS=418.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilazapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O
INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)
INCHIAUX=HHHKFGXWKKUNCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216518
SCANS=5035
39.023365	69.783142
41.038555	230.181717
43.017685	283.679047
43.054089	465.543732
43.057369	34.422501
45.033825	72.382683
53.038639	227.384201
55.017746	125.302582
55.054047	77.303589
56.015232	28.826067
56.050282	48.741707
57.033558	114.39695
68.049286	642.646729
69.033676	233.891769
70.029007	151.320328
70.065231	20711.960938
70.070892	58.479687
70.075821	110.749046
70.096161	13.012493
70.771271	16.901144
71.038795	22.017294
71.049088	816.219421
71.061714	44.002529
71.077568	74.461182
73.027603	52.578987
74.023979	165.82132
81.033844	316.528137
82.066383	42.947918
83.049095	158.681946
83.059952	104.900887
83.073799	270.065643
84.080811	991.215637
84.091461	32.044521
85.075813	142.759399
96.044113	481.982971
96.081039	64.079483
97.075645	906.077698
98.060089	100.999924
99.043617	502.314514
100.07476	33.786812
108.044846	35.408321
108.081726	102.229942
110.096451	178.124313
111.056267	33.833984
114.055099	5953.539062
120.07988	173.649124
122.096138	85.088058
123.091805	351.493896
128.072098	59.685589
131.081055	64.789886
137.070007	398.68042
137.107162	155.356354
138.092056	109.401627
139.123428	111.336182
140.106934	820.540405
140.12117	16.696264
142.050888	62.455429
143.081573	1278.281738
155.082489	36.288563
157.098343	44.729385
165.10173	404.395416
167.119431	103.063599
169.097244	1036.806519
183.075836	331.269775
183.113174	712.936707
183.121307	30.479101
211.097321	119.312309
211.107635	39709.664062
211.124527	216.202682
211.226242	23.348698
211.874542	17.051399
211.952347	26.607874
212.055038	14.912885
212.219467	18.277449
212.311111	13.582343
212.4039	32.05191
212.477798	20.251568
212.509277	32.503624
212.796707	11.835522
213.520599	14.771816
217.080215	23.620094
275.129059	28.967751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216519
PEPMASS=478.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1
INCHI=InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3
INCHIAUX=JUQLTPCYUFPYKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216519
SCANS=5036
44.979038	33.233364
58.982407	24.768927
58.996113	67.731049
65.039124	207.602707
67.053894	107.528687
80.0494	247.30777
81.045036	740.373596
81.053665	56.452431
83.049362	49.636604
83.990082	103.070587
84.998268	128.410248
86.005531	51.832493
92.049011	240.070877
92.220245	71.358871
93.033165	71.979691
100.009415	242.474854
101.01635	202.306564
106.063812	22.11672
109.04332	80.212883
111.000084	54.768593
121.075279	94.792557
124.021294	53.684891
125.016876	15299.847656
125.030174	110.519341
126.973976	34.195393
126.995964	3745.739746
127.004883	114.990623
127.013573	237.312988
127.030815	103.374992
127.993271	134.563675
128.990891	34.309021
132.068649	53.635834
137.016022	57.929398
138.037018	328.436981
139.03334	32.601086
146.053848	61.36327
151.031799	638.318481
165.04837	2038.12561
165.061722	21.720476
166.072586	24.488617
192.989792	45.262028
193.005386	28.917753
193.026886	69.30201
193.042831	68141.039062
193.053329	55.240898
193.059219	580.433044
193.070435	12.972777
193.444061	71.008194
193.45253	61.238441
193.623734	17.211571
193.861847	13.438186
193.875671	31.735184
193.905823	28.818392
193.915909	24.253683
193.928253	19.731911
194.116302	21.972727
194.178452	21.876917
194.18721	18.932728
194.205582	12.259143
194.251999	23.457472
194.274094	30.658567
194.327301	10.110005
194.413147	13.815965
194.42067	20.322813
194.865433	40.34063
194.966171	10.176486
195.038834	1474.932739
195.151398	36.001797
195.783005	15.152148
286.136963	27.797628
478.17627	3841.4021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216520
PEPMASS=460.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trifarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1c(N2CCCC2)ccc(-c2c(OCCO)ccc(-c3ccc(C(=O)O)cc3)c2)c1
INCHI=InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)
INCHIAUX=MFBCDACCJCDGBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216520
SCANS=5037
39.022797	77.37648
41.038006	109.409111
45.033447	98.036575
55.054733	347.554108
57.069923	2036.837891
67.054787	41.063507
70.06488	73.761879
83.083275	19.166174
91.053574	122.956879
94.065758	65.467072
106.064445	182.435806
108.077225	59.776218
117.056396	71.239082
117.069267	45.28117
118.064873	180.261032
119.073387	307.059113
130.068375	70.131233
132.080658	299.648987
144.081268	51.430252
145.089218	238.769302
147.104553	463.753571
156.082047	50.817303
159.107086	149.091812
169.063095	35.097488
181.062592	35.40575
198.125534	55.171886
229.097015	61.530563
231.105194	18.499086
245.095581	52.42001
274.125427	42.730743
275.127502	45.856182
288.100891	19.87129
290.09256	34.815636
299.105042	51.791237
300.101471	80.684303
300.110626	45.194286
300.137665	91.792419
301.085663	186.117416
301.104462	92.897789
304.098267	157.28595
316.093719	72.497314
316.101166	132.364441
316.11145	76.090027
316.168457	138.986481
318.102051	50.392708
318.112183	610.467041
329.109161	35.402927
330.111084	160.961716
332.126129	132.642731
341.142456	60.998062
342.145203	104.044655
342.152069	151.404053
343.119202	33.309196
343.161835	35.017178
344.128632	589.340759
344.138031	25.675848
345.12854	42.771782
349.130768	159.13237
357.139404	101.179489
358.145966	293.328033
358.183563	76.810425
359.151733	676.541199
360.158905	1348.279541
360.190735	75.739128
361.166138	147.557343
362.139343	2372.601074
368.167877	48.782661
370.14212	38.116035
371.148926	53.301414
372.161407	922.482422
373.169525	23.752361
375.183777	28.921673
386.175476	749.630798
388.149689	83.288795
389.15802	59.136921
390.169189	218.080246
390.176941	75.851067
398.175903	27.463806
399.181488	239.536072
400.191589	592.349426
402.173401	68.744156
403.177155	204.023697
404.185974	4842.583496
404.205719	63.927681
405.311035	17.46233
407.529572	18.063633
414.203247	68.105324
415.214264	1436.70752
415.220886	31.256308
415.239777	48.759109
416.180206	76.912636
416.186768	39.085186
416.224762	277.635925
418.200378	381.435211
431.207458	75.224052
431.215637	20.188303
444.214935	221.295502
444.220856	186.735565
460.179077	22.60548
460.211731	74.567482
460.225189	50.569176
460.248993	23596.310547
460.27597	216.120041
460.713623	15.233762
461.455902	29.839914
461.876434	22.856308
461.979004	20.831186
462.339813	10.407213
462.358917	15.471999
462.927002	24.234102
463.225372	20.32254
463.358307	15.219524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216521
PEPMASS=349.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halocarban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)c(Cl)cc1
INCHI=InChI=1S/C14H9Cl2F3N2O/c15-8-1-3-9(4-2-8)20-13(22)21-10-5-6-12(16)11(7-10)14(17,18)19/h1-7H,(H2,20,21,22)
INCHIAUX=ZFSXZJXLKAJIGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216521
SCANS=5038
66.046333	137.911972
90.035713	298.843201
92.048584	186.437912
93.057228	26175.537109
93.068665	161.416275
93.669426	18.295168
93.958015	31.288549
99.000038	1275.413696
110.998894	475.218353
111.0467	181.951675
112.998199	89.57048
114.026108	84.616806
126.010559	5433.478516
128.026123	6448.310059
128.051147	101.376579
129.013962	334.317322
132.016937	187.532791
139.006058	133.079407
141.039124	498.505615
154.0047	1289.044067
156.002228	248.845795
160.03508	113.145576
161.044678	9864.027344
161.054825	182.323639
161.071518	146.528778
166.987427	369.926605
173.991974	117.812714
176.007355	975.2276
193.996811	1727.959839
196.013077	6632.516602
198.01091	424.953674
201.98645	1235.248169
211.003555	73.220375
221.99202	461.127686
329.00415	267.711853
349.013519	544.004944
351.008881	321.276062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216522
PEPMASS=475.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C18H24FN4O8P/c1-12(24)20-9-14-10-23(18(26)31-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(25)11-30-32(27,28)29/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H2,27,28,29)
INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216522
SCANS=5039
43.017742	169.092743
44.04958	100.8647
56.049442	1494.429565
70.06498	216.644241
83.060585	294.533905
122.039925	111.722115
151.066727	105.658066
177.079514	312.928864
191.097748	72.613297
192.091568	159.961563
234.10463	145.550156
236.119827	265.877167
238.099899	156.582458
248.121429	117.944145
262.135773	202.561081
274.133423	574.188538
280.109894	729.33313
291.15329	101.388939
291.163116	133.028839
292.130798	40.13924
293.141632	359.415771
295.153992	75.304443
295.16095	88.018715
334.125244	88.56102
334.144226	775.687561
335.152374	3908.966064
351.178131	86.693832
354.167053	69.475418
377.163269	1537.532471
395.174255	575.644775
416.121552	279.359192
433.129242	604.368591
457.127899	673.544983
475.13623	1133.920898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216523
PEPMASS=497.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C18H24FN4O8P/c1-12(24)20-9-14-10-23(18(26)31-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(25)11-30-32(27,28)29/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H2,27,28,29)
INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216523
SCANS=5040
359.150116	980.367126
417.155823	576.68335
479.117584	114.076103
497.124329	541.999023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216524
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111974-80-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1
INCHI=InChI=1S/C20H26N2O2/c1-20(2,22-14-18(23)16-6-4-3-5-7-16)13-12-15-8-10-17(11-9-15)19(21)24/h3-11,18,22-23H,12-14H2,1-2H3,(H2,21,24)
INCHIAUX=SYZWOOODCAMXPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216524
SCANS=5041
42.034843	60.876991
65.038383	194.529968
77.038094	1330.405151
79.054893	295.326385
91.054085	10902.074219
91.063148	97.823341
91.89444	10.588327
93.06971	3111.131592
94.065163	141.246017
102.046921	369.742981
103.054131	13367.992188
103.065239	213.48732
105.070038	2923.419922
106.065407	4191.225098
118.041603	124.949493
118.064865	228.38533
120.08075	37247.140625
120.0924	278.02243
120.949623	36.886421
130.076584	191.185165
134.059921	1770.679443
138.092804	178.074081
147.116806	60.465321
148.074326	86.476318
173.095627	191.972214
190.122269	634.503235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216525
PEPMASS=407.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-378806 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1
INCHI=InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)
INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216525
SCANS=5042
51.022438	37.742855
54.034519	34.287079
63.022774	39.455082
65.03891	18.643103
66.033478	38.504635
68.046394	31.628679
77.038353	1608.710693
78.033386	156.846451
90.034065	329.578278
92.049034	46.771118
94.029366	142.46228
95.049072	34.699104
104.037277	55.565067
104.05072	46.814507
105.033562	6793.780273
105.040413	126.394745
105.045639	258.629822
117.044807	2356.395752
117.056206	65.128273
119.023109	31.144089
119.061241	689.549377
120.044815	63.457848
132.031631	144.549561
133.041855	51.64352
135.053345	37.224304
145.039551	2012.62793
145.047058	70.520187
146.044357	45.837727
147.055222	729.215759
147.064056	10.314675
148.037888	47.742737
149.071869	82.336975
150.071609	58.89819
160.026489	2300.615723
161.024506	90.240936
174.938599	15.588019
175.003998	23.190014
175.036499	47.277309
175.049805	50366.972656
175.058945	44.094517
175.065567	278.218323
175.079498	10.755526
175.157303	17.619808
175.589539	14.926194
175.74408	12.285458
175.836105	12.389648
175.873413	26.458321
175.9077	19.293951
175.923782	22.810024
176.00444	13.137615
176.028488	11.291759
176.04483	101.474236
176.085693	20.137886
176.20546	28.900499
176.285339	12.846815
176.53241	13.802925
176.782867	10.444288
176.948761	10.957292
176.978333	23.059704
177.069336	97.278191
177.25383	15.484492
178.037277	217.330429
179.040176	52.303146
188.108109	52.934135
193.061295	55.738972
205.131927	105.897903
231.112839	391.808594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216526
PEPMASS=429.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-378806 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1
INCHI=InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)
INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216526
SCANS=5043
109.195564	11.0
175.050491	208.0
197.034027	137.0
264.935974	11.0
328.918854	11.0
353.186432	11.0
429.156738	114.563637
476.91156	11.0
526.888245	11.0
693.510071	11.0
830.892944	11.0
1297.309448	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216527
PEPMASS=398.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=233275-76-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
INCHI=InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3
INCHIAUX=GOIFCXRIFSYPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216527
SCANS=5044
39.023529	75.38311
41.038853	63.516521
42.034752	195.659134
43.029099	64.871208
50.014973	181.49321
51.023495	660.329041
53.039139	402.173157
54.033993	3126.637207
55.018574	30.732771
55.026188	16.752935
56.049103	59.866756
57.044498	76.017799
65.039375	53.872383
66.034088	94.614815
66.046539	237.376022
69.044563	1101.842896
77.038795	1461.157104
78.033821	5135.38623
78.039795	236.639633
78.046722	69.341232
78.983215	54.839176
79.017189	77.240143
79.030334	132.24852
79.054184	2312.451172
80.049454	3248.862793
81.033409	588.024536
84.05529	324.12677
91.053711	164.93309
92.049614	226.046829
92.05764	53.604969
93.043098	160.390274
93.070015	49.812397
94.065651	86.799286
96.005424	83.984711
96.043961	96.657898
96.055489	27394.945312
96.066734	234.305725
96.726746	16.867851
96.842651	13.650444
96.872742	14.896873
97.051979	112.225105
97.063347	2642.620117
97.071915	19.71261
97.112671	23.146706
104.049622	97.835167
105.03318	133.250015
105.044991	70.988968
105.057556	83.852524
106.028503	1300.146606
106.06424	363.593689
107.048187	154.573868
107.057381	105.089798
108.022751	60.919624
108.080879	132.566513
109.050491	342.999512
110.071396	52.953766
111.066368	277.243347
114.065292	154.06897
119.060257	408.753113
120.044319	401.224915
120.054634	125.674728
120.080383	150.553162
122.0355	33.819077
124.049789	118.912888
127.037132	31.643742
130.065445	39.554874
132.045898	85.474174
133.051224	73.26622
133.079208	37.590351
134.060196	279.206055
135.055176	39.212097
135.079025	39.037834
136.050491	264.977203
139.061615	126.702377
140.03035	433.278137
147.05484	44.026409
147.07962	154.618271
147.090134	44.084976
155.041946	165.949402
158.039948	41.548534
159.045517	58.233341
159.065948	106.189735
160.069595	40.59333
160.076584	62.732044
160.087448	123.342789
174.066376	42.954048
175.097885	884.075317
176.081543	24.647696
182.049454	147.626022
195.055481	26.028069
201.078674	105.87323
203.092804	1557.703125
204.097824	13.324117
208.033188	44.402477
232.067139	638.283203
242.990906	19.743769
247.078949	48.640984
257.063599	31.547884
258.084076	483.946777
260.063049	1173.192505
260.099365	286.694794
261.098663	86.552193
262.058807	50.983044
271.079803	28.430817
273.057892	1144.7677
273.096649	61.972935
275.074036	10372.69043
275.087158	120.257812
275.094849	63.867577
282.080902	46.041607
286.078369	483.206543
287.089722	90.348526
288.094025	15.92684
301.084595	152.898285
301.091156	573.310669
302.096588	45.871857
303.105286	4554.177734
303.131226	19.697243
304.094543	29.849651
304.114655	265.502289
315.10675	56.663448
327.117218	128.539551
328.120941	71.120064
329.103882	25.702919
350.11377	92.81337
351.117432	34.770035
370.122864	23034.894531
370.144379	106.608276
398.154724	5289.844238
398.177002	15.185082
398.812469	39.667191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216528
PEPMASS=424.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1260907-17-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12
INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)
INCHIAUX=AAAQFGUYHFJNHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216528
SCANS=5045
57.044968	43.183155
74.014572	99.994286
75.024559	127.360161
89.039238	79.095383
104.048691	59.553036
110.999397	921.76123
112.995262	157.22377
129.009644	83.798378
139.006348	285.829285
141.001923	35.489765
145.064728	71.395897
159.05484	129.37468
166.004791	73.442215
173.071854	113.908356
178.075745	96.586525
214.09816	379.62262
226.027481	75.230087
232.074631	94.749214
235.082962	24.289337
242.090302	88.462883
267.042419	77.928436
267.056396	74.085075
269.048615	531.237061
270.047302	83.914612
275.10849	55.544365
283.063263	36.773533
285.077972	1031.871582
301.109558	31.151667
301.122559	277.808899
308.08493	64.028763
309.080383	273.541779
310.073608	6506.572266
310.093689	33.892658
311.104004	77.511826
312.071594	1198.425659
313.092438	65.759659
323.049316	72.258217
323.059479	230.252045
323.094086	930.943848
324.089417	124.577866
325.057495	38.217701
334.075073	102.410248
336.091064	389.837738
337.084747	13022.048828
337.106689	131.429169
338.06839	252.285538
338.074646	19.709446
338.102966	139.141068
339.85614	33.844837
345.135468	91.595917
351.090027	1935.85498
351.11087	52.553688
352.089142	77.003517
352.103638	133.300903
353.09082	313.239685
353.11673	388.651611
365.118958	950.920349
378.112122	592.917542
379.096405	14748.629883
379.119507	97.419334
380.740936	12.935088
396.150848	152.49382
406.144073	511.909058
408.140686	115.407326
424.153412	767.341125
426.154663	109.69368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216529
PEPMASS=472.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GI-129471 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO
INCHI=InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216529
SCANS=5046
58.028511	394.329651
58.995487	73.91539
67.054398	328.288696
69.070084	410.413849
69.078758	40.486134
79.053383	99.670021
81.07	189.039948
91.054161	264.969696
93.069641	417.602509
95.085365	1782.417358
97.09938	71.082809
103.05452	560.500671
105.069954	1342.810303
109.010475	178.773636
119.047096	42.230839
120.080986	4412.946777
123.025436	1151.582031
123.079918	622.715149
129.068237	88.243942
131.048035	129.226166
134.096313	1577.573608
134.105087	115.075073
135.02597	99.050331
145.084885	36.226105
146.059723	89.482681
149.041489	252.988235
162.090912	477.11441
163.021988	99.185341
172.074463	37.999405
177.037109	122.614784
179.117996	266.479858
184.097382	130.736847
214.086716	144.829254
233.097122	336.896667
243.158951	148.608414
261.093903	923.973755
263.091736	111.426155
270.149261	2476.086914
380.168243	1044.108887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216530
PEPMASS=494.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GI-129471 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO
INCHI=InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216530
SCANS=5047
146.058853	194.247986
325.189575	63.803368
325.196167	39.752613
476.195831	46.513859
494.205872	77.140289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216531
PEPMASS=390.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Xanthoanthrafil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CNC(=O)c2c(NC(C)CO)ccc([N+](=O)[O-])c2)cc1
INCHI=InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)
INCHIAUX=ZISFCTXLAXIEMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216531
SCANS=5048
67.053467	132.978958
78.047081	167.224518
80.061653	703.973206
90.046967	643.836548
91.054268	1505.91333
92.025475	114.578941
105.033264	286.021118
106.041512	615.513
107.04892	5178.92334
118.041504	503.857758
130.066208	172.561401
131.037766	136.877182
131.070465	328.129883
135.04425	1156.647461
151.075104	25946.978516
151.086838	209.662796
151.101166	59.561409
151.673721	12.712281
151.850891	17.992985
158.063309	104.0
159.066849	168.642075
177.065704	93.435081
205.059402	257.900269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216533
PEPMASS=479.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
INCHI=InChI=1S/C29H32F2N2O2/c1-20(2)23-4-5-24(29(34)27(18-23)35-3)19-32-14-16-33(17-15-32)28(21-6-10-25(30)11-7-21)22-8-12-26(31)13-9-22/h4-13,18,20,28H,14-17,19H2,1-3H3
INCHIAUX=NCMFCMJGJXMZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216533
SCANS=5050
39.022957	39.108425
43.019531	54.155479
55.053196	32.426109
59.050735	124.724205
73.064667	176.199036
79.054855	58.798977
83.06015	279.011719
84.068031	1821.285278
84.073494	86.112747
91.053963	1214.250488
93.069176	353.079803
99.081001	419.317413
105.069572	1978.494263
106.079391	37.940998
107.049332	64.296021
107.084381	171.001251
109.064903	99.875244
115.053749	272.288544
117.068932	152.818146
118.077812	185.86171
119.048538	47.964405
119.086021	67.632919
121.064178	566.192261
121.097832	81.909416
129.070175	328.508026
131.085724	1697.069824
131.09877	20.521517
133.06395	47.784184
133.094009	40.638409
133.101013	1077.703003
134.098633	47.69714
135.044586	56.306892
135.079636	258.985992
135.117645	36.066788
137.09549	256.164581
143.060867	42.760727
147.078934	112.009598
148.088394	268.846649
149.058945	321.439667
151.112427	173.478867
159.079865	539.038452
161.108871	242.375961
163.112015	1538.474731
164.119568	67.062149
170.054337	122.662422
173.095886	69.01223
183.059967	6061.083496
183.071136	207.091904
183.079254	48.592865
185.079819	86.057388
188.047089	43.403297
191.107086	4221.283203
192.116547	116.693016
193.436264	10.109717
194.125931	36.59066
199.087448	72.302467
200.107254	59.203049
201.050827	1080.713379
201.069962	31.042036
203.066742	45115.746094
203.077927	13.01482
203.08403	318.624603
203.0914	28.724344
203.098587	66.954666
203.166077	34.023533
203.240326	20.139963
203.479202	46.698021
203.488235	18.130579
203.819061	13.507798
203.936554	21.185028
203.976379	19.01433
203.987473	14.248638
204.162491	15.808637
204.185013	16.728554
204.201767	28.176956
204.303207	13.052428
204.37915	10.413589
204.851364	11.824515
205.077881	93.585953
209.761337	21.599918
217.097275	32.978287
231.111694	23.507259
232.119812	242.138077
232.130386	73.999672
243.150589	52.342358
247.178101	29.590731
261.161499	111.051651
275.178833	128.339661
459.243988	46.551167
479.24881	48.277538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216535
PEPMASS=407.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palomid 529 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(COc2c(OC)cc3c(c2)oc(=O)c2c3ccc(C(C)O)c2)cc1
INCHI=InChI=1S/C24H22O6/c1-14(25)16-6-9-18-19-11-22(28-3)23(12-21(19)30-24(26)20(18)10-16)29-13-15-4-7-17(27-2)8-5-15/h4-12,14,25H,13H2,1-3H3
INCHIAUX=YEAHTLOYHVWAKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216535
SCANS=5052
45.033279	100.232933
55.017094	203.746017
65.038307	295.156494
77.038544	5114.580566
91.054245	3841.785156
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103.053101	166.033615
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121.064438	110681.984375
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121.838104	38.762775
121.847221	20.62899
121.903954	29.928736
122.373093	33.654366
213.05426	537.507202
258.079193	40.108055
285.077515	1114.134644
301.10788	252.43634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216536
PEPMASS=408.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Disobutamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(CCN1CCCCC1)(C(N)=O)c1ccccc1Cl)C(C)C
INCHI=InChI=1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)
INCHIAUX=YKFWMDHZMQLWBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216536
SCANS=5053
67.057434	647.079834
84.084518	205.439987
86.098488	2205.40332
96.082031	63.072487
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102.128227	209.648972
103.056	91.210983
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128.061996	905.630737
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137.016068	474.373016
139.031601	506.883453
141.02713	72.366005
141.069824	167.177872
143.085678	4127.552734
144.056061	147.784103
144.093338	6311.518066
144.10498	63.28883
151.031631	3577.324463
153.028885	310.817078
153.046783	118.4683
164.037704	130.831894
165.046631	1000.572266
168.079529	76.022842
169.087311	338.334503
178.043152	511.653015
179.025696	372.775452
179.062363	5837.061035
179.077225	119.355873
180.057922	280.045563
181.059631	954.767578
186.091705	235.367599
204.05719	242.175125
222.06749	13780.81543
224.06485	2425.697754
236.115402	18.863928
262.098602	65.627052
283.144226	63.890648
289.146454	75.267326
290.131592	493.282349
307.135498	36.632919
307.157349	16650.255859
309.154266	2995.438477
323.189423	920.847168
408.279419	317.080811
410.276978	32.777534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216537
PEPMASS=277.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOLINDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216537
SCANS=5054
56.053677	9847.583984
70.06797	9952.023438
70.077225	290.77478
72.083733	5004.558105
73.04998	119.534927
82.067696	98.306618
100.067986	102.046158
100.077148	123584.289062
101.073853	306.103851
101.181679	26.568308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216538
PEPMASS=372.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arotinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216538
SCANS=5055
39.029987	207.372955
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85.01194	765.898499
90.038109	61.090664
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102.967957	1948.559692
104.962547	55.893593
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122.004707	103.106407
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124.022461	532.980164
128.982864	186.748093
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136.02066	218.498367
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140.013733	85.979912
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141.97023	267.748352
152.983994	142.627045
153.978409	545.186218
155.99292	486.581421
165.981339	89.518456
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171.991058	82.213898
172.954758	225.389786
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196.942429	100.517372
197.95018	675.213867
198.998169	133.252991
199.965302	4268.812988
201.015701	172.180237
209.96933	92.427795
209.987854	148.71553
210.999268	101.98317
212.001999	43.251904
225.945465	3330.863281
238.020416	257.014648
240.954361	162.83876
241.961227	177.102402
242.971786	12342.511719
244.33107	38.285561
254.970566	948.030518
255.994217	198.674881
268.986969	232.861023
280.985901	2082.67041
281.968567	150.218506
298.013458	10348.773438
298.026276	49.197067
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298.983459	118.662865
298.998169	35398.050781
299.500397	25.275045
300.59317	46.571117
316.008545	71.643867
316.023956	5999.008789
317.008118	814.084595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216539
PEPMASS=483.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilobradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1
INCHI=InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3
INCHIAUX=OBUFMJDDZTXJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216539
SCANS=5056
23.531961	32.95266
42.041176	114.866806
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248.16478	319.311981
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262.180328	1625.942993
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288.158813	55.290771
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317.185211	168.310837
319.204498	77.881172
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332.217499	62.263493
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484.347931	40.001781
484.678528	19.37566
485.073273	19.457539
487.550476	24.704008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216540
PEPMASS=364.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-37344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)
INCHIAUX=ZGGNJJJYUVRADP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216540
SCANS=5057
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347.124786	78.234818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216541
PEPMASS=387.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oliceridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1
INCHI=InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
INCHIAUX=DMNOVGJWPASQDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216541
SCANS=5058
43.024338	839.394165
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244.886856	23.406822
245.352631	34.960266
245.508804	35.626488
245.796112	11.071992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216542
PEPMASS=315.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216542
SCANS=5059
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286.158813	22.130583
313.174835	155.554993
315.178009	129.727386
315.188843	11382.707031
315.213684	56.016953
317.400513	17.13644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216543
PEPMASS=346.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=80066-81-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NSSBLCWNITXZRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216543
SCANS=5060
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203.063217	1458.939941
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239.063477	38.71344
241.076157	57.004559
241.083481	162.950684
242.002045	113.858467
242.07196	52.261986
243.09314	108.973503
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266.069122	40.302807
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273.051086	1190.815308
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300.021027	75.437218
300.029816	17.134279
300.040344	49.039089
300.062073	19893.650391
300.08374	111.596649
301.047058	32.417896
301.056641	44.276371
302.056335	356.328888
302.091461	150.699188
302.100342	103.236961
302.446747	21.779667
346.054321	145.027512
346.067993	6346.41748
346.095856	10.62094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216544
PEPMASS=418.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilazapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O
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INCHIAUX=HHHKFGXWKKUNCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216544
SCANS=5061
41.0457	74.748413
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128.071808	103.870132
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155.079544	46.469913
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169.097	757.320435
183.076126	621.892517
183.112808	743.69696
210.845001	18.893198
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211.107727	44054.160156
211.125488	366.79129
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212.248672	11.433359
212.430939	27.367989
212.569824	22.159542
213.937241	25.160847
260.165649	27.833591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216545
PEPMASS=478.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)n2ccsc2n1
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INCHIAUX=JUQLTPCYUFPYKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216545
SCANS=5062
65.042435	189.08493
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216546
PEPMASS=497.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216546
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216547
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1
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INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216547
SCANS=5064
56.053352	155.934158
234.017517	33.988754
335.150726	164.264801
378.177399	68.166054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216548
PEPMASS=398.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABEXINOSTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
INCHI=InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
INCHIAUX=MAUCONCHVWBMHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216548
SCANS=5065
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215.081085	1997.631958
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248.06868	58.288212
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267.1185	52.389305
277.048767	802.309387
292.060699	197.740417
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320.092285	1745.91394
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353.110535	186.127457
353.115906	159.510727
380.159912	427.230743
396.162079	49.718906
398.171722	1341.89856
399.19754	33.922348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216549
PEPMASS=447.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gefitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216549
SCANS=5066
56.054039	48.881897
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389.162628	30.876244
445.164764	28.932236
446.158142	92.494179
447.145294	27.397455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216550
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111974-80-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SYZWOOODCAMXPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216550
SCANS=5067
42.040211	435.967987
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106.06588	5597.251465
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120.073532	150.094803
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134.059875	1532.109619
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145.101593	132.890747
147.117371	127.942657
148.076324	115.841988
173.095734	549.836121
190.121948	735.885315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216551
PEPMASS=429.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-378806 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1
INCHI=InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)
INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216551
SCANS=5068
43.022617	61.0
101.023766	92.0
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139.077393	94.0
140.365784	11.0
158.21994	11.0
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429.156494	262.020416
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683.592896	11.0
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804.439575	11.0
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915.548157	11.0
1063.236938	11.0
1108.886475	11.0
1149.672852	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216552
PEPMASS=407.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-378806 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1
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INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216552
SCANS=5069
77.040985	1194.33606
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160.026428	2160.374756
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175.05014	38078.195312
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176.37262	12.090201
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178.037216	168.60257
188.107681	75.109703
193.060532	82.155052
205.133301	51.729332
231.113327	231.678268
407.167511	56.552933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216553
PEPMASS=398.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=233275-76-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
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INCHIAUX=GOIFCXRIFSYPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216553
SCANS=5070
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216554
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216554
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424.154205	611.756104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216555
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216555
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016216558
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216559
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=NXSXRIHXEQSYEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216559
SCANS=5076
81.07222	41.614605
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216560
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016216561
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHI=InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
INCHIAUX=KLPWJLBORRMFGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216563
SCANS=5080
56.029991	153.549973
56.049671	10507.200195
70.065193	10379.438477
70.070023	119.247742
72.080887	4715.153809
78.487167	84.109985
85.052773	180.814392
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100.075928	111384.132812
100.087898	1416.191895
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100.92527	25.821218
100.971786	38.949619
101.073196	260.00531
101.195023	47.904709
101.27256	11.570457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216564
PEPMASS=372.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arotinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
INCHI=InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)
INCHIAUX=BHIAIPWSVYSKJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216564
SCANS=5081
41.038536	372.73526
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56.049603	22245.982422
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106.032013	236.65834
122.005836	548.681213
124.021622	201.006226
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139.974564	2086.271973
153.976761	386.189697
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165.977386	200.676361
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172.952667	99.932091
183.987564	50.903671
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197.949463	796.509644
199.965057	3854.211426
210.999847	292.518372
225.945786	2489.299072
226.994781	309.275818
237.01207	73.757454
238.022812	265.474701
242.972	10201.517578
254.970001	677.336792
255.992798	38.025639
280.986053	1536.294434
298.013855	8993.865234
298.030243	40.930702
298.998413	28395.453125
299.259766	34.103951
316.024811	6208.222656
316.044067	65.512123
317.007599	589.956299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216565
PEPMASS=483.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilobradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN2CCCC(CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1
INCHI=InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11-5-6-21(18-29)19-30-13-10-22-15-26(34-3)27(35-4)16-23(22)17-28(30)31/h7-8,14-16,21H,5-6,9-13,17-19H2,1-4H3
INCHIAUX=OBUFMJDDZTXJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216565
SCANS=5082
32.292732	18.990211
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103.053955	1162.82019
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166.041199	27.435902
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206.118118	1211.310181
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208.131989	195.385483
220.133881	172.219894
221.101685	11.332354
222.112854	100.600945
236.127655	1516.19873
248.16713	252.745895
252.966858	21.266552
260.16452	562.728027
262.180176	2401.659668
263.188599	86.353065
272.169952	76.289978
274.176544	171.727905
274.183289	254.244675
302.173096	383.525543
303.205994	56.462475
313.192322	91.195465
317.184418	144.104645
319.200897	222.390594
319.207977	176.346954
331.20163	8646.785156
331.223206	148.946365
467.251526	126.185417
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481.268646	64.16674
483.193695	37.275356
483.285706	31005.322266
483.310333	258.654633
484.477814	23.620924
484.764923	49.602394
485.238434	62.669106
485.610413	26.607313
485.863098	25.894283
486.088989	16.892391
486.108582	14.401751
486.940826	16.950474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216566
PEPMASS=387.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oliceridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)scc1
INCHI=InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
INCHIAUX=DMNOVGJWPASQDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216566
SCANS=5083
43.018494	1019.021118
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58.995216	11204.152344
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127.021294	74564.351562
127.034332	553.419861
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144.080902	155.646729
160.113037	80.447105
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244.169586	22369.669922
244.18718	239.657745
245.198746	86.11776
245.299789	10.611775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216567
PEPMASS=315.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pergolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CC(CSC)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3
INCHIAUX=YEHCICAEULNIGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216567
SCANS=5084
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313.171021	165.473129
315.179382	43.4142
315.189606	11000.980469
315.251678	21.523159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216568
PEPMASS=346.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=80066-81-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NSSBLCWNITXZRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216568
SCANS=5085
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346.067535	7947.283203
346.091248	48.632862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216569
PEPMASS=418.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cilazapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O
INCHI=InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)
INCHIAUX=HHHKFGXWKKUNCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216569
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211.769928	19.809267
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212.068909	30.307329
217.164948	12.033405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216570
PEPMASS=478.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216570
SCANS=5087
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193.455917	87.057808
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194.03804	51.005943
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194.296051	18.172045
194.382324	29.210644
194.489197	13.476751
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195.039383	1572.90686
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195.343628	18.99469
222.069885	52.524464
286.142426	54.029564
312.151184	45.437542
478.175079	4518.757324
478.197906	76.414322
479.204559	44.059517
479.211426	22.895573
480.158661	44.808727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216571
PEPMASS=610.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7306986 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KGWIADSYOGHOLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216571
SCANS=5088
42.035088	58.86285
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120.04464	431.108582
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142.97168	43.620594
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159.083862	66.142448
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162.091431	798.343994
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168.005737	46.118454
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195.999863	89.922905
197.912643	32.617847
197.964584	19.453253
197.977463	9235.579102
197.989563	18.477755
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226.008759	14579.369141
226.026184	62.649124
227.021622	59.048565
227.101715	10.66251
227.997803	69.526733
228.005844	3083.032227
228.027679	62.602295
231.149979	288.635834
233.164902	500.473206
239.016724	184.070984
241.012955	39.798134
241.022705	53.720898
269.049896	58.414764
271.016327	48.263081
302.039795	30.17742
332.043488	49.585857
358.065247	431.572632
358.179474	10.235353
360.060913	75.604156
360.082153	436.06778
362.07782	68.584846
363.081696	24.083506
401.108765	60.711155
418.091339	86.923233
418.137268	222.554382
420.13205	120.277
447.118805	12.487617
550.181458	39.12458
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608.195679	17.803804
610.213318	2710.516846
610.237427	71.351898
610.25531	31.640478
633.13385	11.691925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216572
PEPMASS=475.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1
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INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216572
SCANS=5089
56.049541	880.553406
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212.118881	48.794373
236.119293	78.101616
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290.15448	286.971863
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335.152191	1435.22583
377.162964	645.78717
415.114105	395.291412
457.125671	390.774445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216573
PEPMASS=497.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-101850 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COP(=O)(O)O)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C18H24FN4O8P/c1-12(24)20-9-14-10-23(18(26)31-14)13-2-3-16(15(19)8-13)21-4-6-22(7-5-21)17(25)11-30-32(27,28)29/h2-3,8,14H,4-7,9-11H2,1H3,(H,20,24)(H2,27,28,29)
INCHIAUX=ZUCNNVYWVZZXGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216573
SCANS=5090
160.962143	72.143196
359.149628	1185.133057
399.144592	102.01091
417.154541	1196.560303
418.15033	109.770454
421.106384	100.059875
479.111145	266.168274
497.12027	639.802124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216574
PEPMASS=447.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gefitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1
INCHI=InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
INCHIAUX=XGALLCVXEZPNRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216574
SCANS=5091
56.049599	126.139748
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320.058289	60.469765
337.163391	58.670673
445.153992	174.933914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216575
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111974-80-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCc1ccc(C(N)=O)cc1)NCC(O)c1ccccc1
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INCHIAUX=SYZWOOODCAMXPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216575
SCANS=5092
42.033661	291.0
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190.121872	906.895508
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191.721039	30.0
195.104431	34.0
224.941528	78.0
248.019562	111.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216576
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brl-37344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1cc(Cl)ccc1
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INCHIAUX=ZGGNJJJYUVRADP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216576
SCANS=5093
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193.10231	212.892532
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348.111023	99.551933
364.120331	62.285526
364.134613	203.967392
610.651367	10.059207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216577
PEPMASS=407.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-378806 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2-c(ncc2C(=O)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)[nH]cc1
INCHI=InChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)
INCHIAUX=OKGPFTLYBPQBIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216577
SCANS=5094
51.023109	58.412201
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78.034599	228.876236
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120.045464	86.743591
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132.031357	211.270447
134.044281	38.516186
145.039551	1885.036255
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175.441406	19.694609
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176.119568	12.602238
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176.746094	14.393808
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178.037033	147.531982
188.108368	81.918098
205.134491	49.951073
206.13533	50.739662
231.112534	252.105621
361.203796	30.683079
967.866211	20.968212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216578
PEPMASS=398.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=233275-76-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
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INCHIAUX=GOIFCXRIFSYPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216578
SCANS=5095
37.621677	28.820795
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39.023087	45.904663
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42.034534	215.1474
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73.961311	37.676327
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77.04319	97.767067
78.033714	3394.080566
78.043732	81.802986
79.01828	49.382416
79.054428	1975.344849
80.04966	2562.539062
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91.054535	87.533417
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93.045525	125.484802
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96.040779	102.428642
96.055733	22654.177734
96.065849	172.666977
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98.071716	755.133545
103.054451	48.895226
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105.045547	85.94976
105.069962	29.599947
106.029251	565.511841
106.064552	238.709
107.036011	259.2034
107.049362	37.862103
108.024864	49.378658
108.057587	74.253532
108.079849	43.836823
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109.065529	29.96664
110.041115	42.853695
110.071655	101.668571
111.066673	117.495132
114.065697	91.552414
119.060966	107.466713
120.042946	103.657013
120.055389	47.755135
120.063995	36.337261
120.080177	45.924835
121.062378	51.027317
124.050385	140.540527
128.029968	43.900471
131.045319	36.472443
131.058029	59.97982
134.060028	95.546738
134.070129	153.583984
136.049957	108.964027
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155.039474	79.312424
159.042847	65.360382
160.072937	39.924892
165.112534	44.01543
173.07048	32.879173
173.083282	33.340321
175.097595	752.002258
182.051331	62.407902
186.105957	75.880013
189.112335	41.201065
195.058533	46.041656
200.073166	31.938129
203.093201	990.809265
204.099075	28.508194
206.052994	28.785625
232.068787	455.321625
232.075455	33.724682
247.079834	31.801561
257.062988	94.722801
258.045471	32.922623
258.082886	702.628235
260.063171	714.610168
260.073578	86.915871
260.094452	28.212137
266.084198	49.876965
273.058807	747.727173
273.082092	42.474689
274.067017	513.48053
274.093719	39.084396
275.040649	32.855587
275.074097	8083.63916
275.084656	71.551353
275.093231	43.219482
276.065125	79.10968
283.09613	49.196327
286.069672	39.458523
286.078369	210.671188
286.085327	68.337326
287.07431	280.526917
301.087799	457.409912
303.105499	3659.687744
303.118378	83.815132
304.099182	89.786705
328.123596	63.849854
340.11142	88.344582
342.128418	98.11647
350.106232	33.391453
350.116913	103.584625
370.122559	17800.142578
370.148438	49.482487
372.147644	34.024746
398.153381	4454.818359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216579
PEPMASS=424.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1260907-17-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(ccc(OC)c2)-n2c(C)nnc12
INCHI=InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)
INCHIAUX=AAAQFGUYHFJNHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216579
SCANS=5096
75.02282	203.561234
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248.095383	59.923412
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280.079315	87.715279
285.0784	1143.031494
295.072784	40.939255
301.119385	310.837006
301.128296	83.617508
308.073059	196.138412
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310.074066	5999.638672
312.070221	723.341797
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323.045258	59.565117
323.055054	206.162964
323.096649	1204.047974
325.084778	72.951286
334.066284	93.381241
336.090729	441.134186
337.085327	12376.607422
338.066193	63.940964
338.158264	17.761915
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351.077271	119.501244
351.090424	1412.817261
351.102051	274.853241
353.104248	46.861267
353.117279	327.283508
355.11554	82.817741
365.117523	952.807312
378.113525	544.578247
378.139496	48.65675
379.096008	15626.851562
396.147827	106.893791
398.14856	128.413467
406.143433	498.987762
408.13858	50.832863
424.15332	578.378601
425.145569	52.485126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216580
PEPMASS=494.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GI-129471 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO
INCHI=InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216580
SCANS=5097
120.08065	115.557129
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281.123962	134.733322
325.188873	99.483246
477.200409	75.829697
494.210541	74.611626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216581
PEPMASS=472.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GI-129471 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1ccccc1)C(=O)NO
INCHI=InChI=1S/C25H33N3O4S/c1-17(2)14-20(21(24(30)28-32)16-33-19-12-8-5-9-13-19)23(29)27-22(25(31)26-3)15-18-10-6-4-7-11-18/h4-13,17,20-22,32H,14-16H2,1-3H3,(H,26,31)(H,27,29)(H,28,30)
INCHIAUX=UBFGIEDUTRCMEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216581
SCANS=5098
20.608435	11.0
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284.110931	52.0
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380.166992	450.521851
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441.702118	11.0
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915.778198	11.0
925.022034	11.0
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1033.682495	11.0
1045.491577	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216582
PEPMASS=479.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-Cycloheptatrien-1-one, 7-[[4-[bis(4-fluorophenyl)methyl]-1-piperazinyl]methyl]-2-methoxy-4-(1-methylethyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1=O
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INCHIAUX=NCMFCMJGJXMZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216582
SCANS=5099
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203.34845	11.442026
203.797607	12.439816
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204.099442	28.832436
204.125397	32.7999
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204.252472	11.972277
204.261734	12.320229
204.576111	11.143907
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206.144821	20.596544
215.107559	23.066254
216.110291	36.10191
231.124969	29.374268
232.118057	106.434265
232.12439	88.999557
233.121704	48.079227
233.129547	175.290131
243.146271	48.339565
244.156204	77.437263
261.159729	117.784866
262.162567	25.155508
275.174347	303.084045
459.24411	63.984264
459.25	59.782413
460.243469	80.170372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216583
PEPMASS=460.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trifarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016216583
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SCANS=5100
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415.214996	2148.429688
416.18689	307.472839
418.202545	495.054108
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460.270966	228.963989
460.575775	71.131462
461.290619	18.35775
462.643982	58.962093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216584
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016216584
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216585
PEPMASS=364.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JQGOCCALXFSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216585
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364.079529	84.325165
364.156281	78044.648438
364.179657	1724.934082
364.719238	97.204376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216586
PEPMASS=401.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT2 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216586
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216587
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216587
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216588
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216588
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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119.061195	281.838837
120.055862	72.097664
127.038948	44.139858
129.044037	106.480431
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157.075577	2090.903076
159.066818	99.65023
161.08226	711.396423
162.077057	159.469025
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176.092255	490.504486
183.995621	149.950943
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187.074051	89.281525
199.007919	50.455341
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203.104294	3951.387207
203.120544	62.335754
224.024704	52.346821
236.011642	25.400892
251.037918	36.91621
264.093292	49.749649
272.040039	47.765892
273.055847	11.667552
276.033295	1642.867432
276.057037	53.576988
277.029572	83.751839
278.032349	274.792877
280.132782	49.436558
286.018188	1424.197021
286.027985	105.150497
286.04007	59.40535
287.024719	3158.757568
287.033691	44.987953
288.014771	93.613052
292.086823	85.539818
298.017242	23.577065
300.034119	428.371155
301.053986	151.704086
302.030273	122.456253
302.047943	43.328018
313.039825	506.026276
315.038971	80.161591
326.046967	473.463409
326.054749	179.902573
328.046539	97.329857
328.064941	11828.342773
328.079651	22.62948
328.088623	29.495329
328.117798	38.120998
328.672852	25.663279
384.079315	33.443733
436.082031	17.629436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216594
PEPMASS=436.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216594
SCANS=5111
72.984695	67.650787
116.955383	366.001587
118.952469	121.391792
121.076378	85.127235
130.06485	573.531555
132.080032	158.841034
144.950562	11056.569336
144.958664	40.772911
146.948212	1600.415649
147.091904	131.297119
149.069489	71.782631
172.100693	102.670761
193.100037	170.274841
201.993134	39.434574
203.081329	88.419258
205.096252	174.203415
231.110962	1010.387268
237.087662	224.490295
318.106934	101.90683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216595
PEPMASS=458.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216595
SCANS=5112
144.95372	70.532837
231.112549	113.717239
253.091003	45.852188
414.062225	319.46167
458.053986	439.547546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216596
PEPMASS=469.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-919373 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
INCHI=InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)
INCHIAUX=XGKULQQVQWCASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216596
SCANS=5113
65.038406	1861.450317
78.032661	132.34082
80.049065	1059.325439
92.049606	8881.884766
92.060745	137.058319
93.045959	44.970188
94.065132	131.343658
105.044159	261.567596
107.060341	2604.99292
107.075783	36.41058
110.060242	904.589539
151.054672	272.961487
170.06958	55.170429
177.057602	71.346718
178.063446	417.733978
179.05896	91.627213
184.016525	151.445145
205.074417	78.546021
207.091125	115.557587
242.099487	84.273827
269.108643	240.125305
282.101227	162.042969
285.130737	98.676544
286.13269	366.254028
297.114563	146.992935
309.112671	104.526253
344.116547	45.04171
345.125153	85.295921
361.075623	82.464142
361.144043	192.946976
363.090759	1282.427612
364.102539	60.669476
371.127136	449.311646
376.088074	187.442886
388.156433	1327.38916
389.139893	18.963589
389.164307	149.162659
425.106506	104.031082
452.116821	2373.647705
454.23764	13.065973
469.143921	20327.435547
470.750977	21.664093
471.143066	780.795227
471.249603	19.347271
471.876953	21.825758
472.78952	14.484792
472.984253	19.849911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216597
PEPMASS=576.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216597
SCANS=5114
29.203178	11.0
84.079697	348.0
105.069824	96.0
107.047951	106.0
133.063782	107.0
195.441147	11.0
222.150162	434.0
223.77565	24.0
244.131912	365.488556
262.518127	11.0
295.755249	11.0
355.089752	25.0
355.104553	104.0
381.206787	92.0
412.692566	11.0
483.505951	11.0
576.236755	45.0
585.009155	11.0
585.073792	71.0
715.722107	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216598
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216598
SCANS=5115
42.034309	178.156189
44.049171	81.82563
55.054337	631.053101
56.036572	10.712053
56.049873	595.299561
57.069637	17.388712
58.064281	35.713593
67.017906	508.20401
68.049202	41.377636
70.065163	573.393494
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72.081161	249.388901
73.046799	45.866108
73.064529	345.107391
74.060242	373.001801
77.038689	279.297546
79.054527	305.365631
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102.091675	615.235474
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111.931725	10.83508
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128.106827	2815.666748
128.117371	30.401281
133.064743	2063.458008
133.07518	97.09153
146.117142	447.37674
168.054596	20.544308
168.078903	71.180466
168.101379	682.991577
168.116531	27.476395
176.032333	38.449318
180.101562	122.582176
181.088333	120.523186
182.093826	35.959709
183.101685	53.612892
197.082184	69.204231
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200.03421	50.670692
204.136887	374.40802
204.142761	68.112976
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210.091782	397.802094
222.141495	25.531805
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222.166992	69.185966
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225.078415	43.063942
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226.086334	433.095795
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239.080109	11.0123
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240.145157	55.081051
240.159363	14976.117188
240.175095	85.283142
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241.095673	16.820951
241.188217	25.14267
241.765411	13.350507
241.806168	11.697963
253.072937	36.465096
254.081314	154.81221
255.075821	87.791389
255.07988	17.250294
267.082794	44.156895
267.088501	184.200073
269.09198	98.025108
269.10434	841.290344
283.066681	17.1376
283.071899	379.081055
287.100586	23.576355
298.093475	400.30777
301.082458	466.334015
313.081085	62.128315
315.009064	33.263062
315.079468	91.014404
315.097626	27141.527344
315.114594	36.705154
315.119232	81.100082
315.228912	20.896414
315.318665	23.499874
315.983612	10.076207
316.081848	40.440582
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316.152863	21.122744
316.501404	13.672259
316.636719	22.654732
316.674103	10.9046
316.797333	29.162033
317.020874	36.723286
317.222137	18.63872
387.153595	81.559967
388.153076	15.426282
451.147217	40.091305
522.219421	99.900734
523.222351	22.241112
554.251404	445.039307
554.271118	98.863548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216599
PEPMASS=319.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172649-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1
INCHI=InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2
INCHIAUX=RUVMMEREJMHLOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216599
SCANS=5116
55.017986	160.882889
91.053307	26.32387
101.039528	44.271416
104.0495	117.151199
117.05677	631.66864
121.044983	134.043289
136.0746	192.651184
146.05751	61.974457
148.055374	473.980438
161.04538	68.812294
168.061554	4757.682129
186.071274	387.454956
196.057251	2245.13916
196.073883	40.781452
200.069412	18.040138
214.068542	354.730835
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216.063583	12993.40332
216.081665	28.11463
217.444626	13.985913
223.065125	28.067129
269.090271	49.517315
271.104431	71.346771
281.09082	85.484436
289.09729	40.545547
291.108978	58.410271
317.092224	265.153473
318.092255	76.875137
319.098846	63.194874
319.106232	663.469482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216600
PEPMASS=351.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162879 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C17H17F3N4O/c1-12(25)23-7-9-24(10-8-23)15-11-14(13-5-3-2-4-6-13)16(22-21-15)17(18,19)20/h2-6,11H,7-10H2,1H3
INCHIAUX=RJKCVYCICXKLJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216600
SCANS=5117
41.039135	53.425735
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51.022869	47.863213
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334.114777	15.396614
351.134155	14.24973
351.142242	1250.106812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216601
PEPMASS=508.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITI214 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12
INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3
INCHIAUX=BBIPVJCGIASXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216601
SCANS=5118
65.038582	209.638062
67.054405	747.150879
68.037544	115.564445
82.065041	152.745514
96.057343	147.734436
96.065498	52.870693
110.070595	93.095016
123.090019	114.596489
124.086922	73.862831
131.059204	26.737053
138.101227	220.104767
140.117279	328.193817
157.074509	60.082203
158.048279	152.814758
159.060928	38.856995
163.110733	304.234863
165.114807	55.864529
166.065186	46.123112
173.093872	131.303497
184.049362	35.565048
185.060654	92.992294
186.071121	3197.575195
186.089401	44.061367
187.087753	53.617039
191.069183	48.365967
197.081451	376.809631
200.068512	136.344437
201.071686	75.634285
210.065094	77.123421
213.077957	60.692432
216.077225	53.655552
217.107437	212.063751
226.084869	41.822437
228.111053	72.161804
238.072647	27.728254
256.107544	292.124725
293.116852	41.522888
321.146484	7913.793945
321.167572	73.854698
321.706665	22.380487
322.153076	13365.963867
322.167847	166.074356
322.175781	62.475193
322.184113	12.291811
322.207886	75.452255
323.168915	73.478851
323.603485	19.075399
341.105103	153.661652
341.114136	71.07486
387.161255	1204.569946
442.183136	43.734669
480.219391	368.085388
508.101654	17.908224
508.117065	59.289089
508.186646	38.103943
508.209656	141.371933
508.226471	41156.746094
508.25116	218.123428
508.378357	20.047264
508.791901	28.210848
509.783325	12.13705
510.116058	12.94209
510.514923	14.668183
512.158997	22.480009
512.260864	64.730377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216602
PEPMASS=454.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flucloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1
INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216602
SCANS=5119
43.018173	217.708191
70.064674	229.271729
87.026054	317.775208
114.037178	3055.750244
142.032211	119.297684
160.042404	1629.150146
168.000519	72.118324
179.999603	93.52755
182.015533	31.11397
195.99556	564.317261
197.991608	47.445606
222.013702	65.855865
224.026794	481.832275
238.007767	81.604523
240.023987	72.598557
295.028564	411.385132
297.026459	103.478691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216604
PEPMASS=407.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143162-65-6 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
INCHI=InChI=1S/C18H11F3N2O3S2/c19-8-5-9(20)17-16(15(8)21)22-13(28-17)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
INCHIAUX=BUYWFAJWTSIACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216604
SCANS=5121
65.804596	11.0
79.018028	124.0
98.985001	81.0
187.07486	159.0
329.078339	106.0
331.107178	70.0
408.694885	11.0
410.665833	11.0
411.812439	11.0
475.787262	11.0
697.171204	11.0
841.137939	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216605
PEPMASS=425.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143162-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
INCHI=InChI=1S/C18H11F3N2O3S2/c19-8-5-9(20)17-16(15(8)21)22-13(28-17)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
INCHIAUX=BUYWFAJWTSIACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216605
SCANS=5122
44.979759	1613.167603
104.047653	51.792084
124.021225	102.232292
130.06485	276.085297
136.021957	3136.025635
136.033279	62.141666
137.030655	127.058647
148.021515	1057.491699
160.02095	776.470642
162.037262	524.392395
164.014984	251.170624
172.020691	268.856049
174.982819	93.290939
175.986008	163.57959
177.025085	342.182465
188.016922	4942.668945
189.993179	435.176666
190.013245	51.207916
200.016983	89.696877
201.993332	14706.608398
202.007996	100.907082
203.990005	376.738007
204.010712	913.753418
204.025009	120.814163
218.025787	280.236877
220.002823	271.134857
337.00824	4386.878418
337.029144	88.53801
351.015839	69.396042
361.007538	1263.619263
363.022675	557.759399
365.00238	2185.331299
379.016174	175.983231
389.001892	4263.333984
407.012421	7216.412598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216607
PEPMASS=645.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lapaquistat acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3c2cc(Cl)cc3)c1OC
INCHI=InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)
INCHIAUX=CMLUGNQVANVZHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216607
SCANS=5124
43.018002	665.010803
69.069504	1967.773315
82.065041	453.088318
85.06443	538.467346
91.053307	135.411453
107.047104	114.780533
108.081902	82.18206
109.064346	484.194244
115.075584	345.013519
124.07621	471.62326
126.091782	1246.151001
127.074974	679.053955
129.091217	2456.198486
129.098923	27.845425
129.107422	100.619652
136.051804	1959.290527
137.059006	542.694275
144.101761	1531.267212
151.0755	2407.7146
152.027603	680.670837
152.0811	278.651978
163.07251	89.037407
170.080795	4505.647949
180.038773	108.68454
192.018875	85.058586
196.096909	291.971161
202.101044	64.422714
204.114655	1232.362793
206.072037	606.437561
210.032898	554.306702
214.10733	2198.248291
220.0159	443.747955
224.09108	694.373596
240.086426	99.352859
241.919388	37.336639
242.104034	703.560059
248.085373	221.239304
294.088074	439.044617
302.097809	74.738167
329.055542	50.845425
344.141418	901.219055
346.134979	74.866608
354.122223	326.120789
362.153992	226.105911
370.068298	76.390266
377.078979	113.855339
386.078979	162.084717
404.162903	2531.994141
406.158661	793.141418
424.132019	429.911224
442.142975	979.02594
460.155121	595.41394
502.164886	3988.967773
502.196686	76.16584
585.237183	198.907623
645.255981	95.5187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216609
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-1198 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1
INCHI=InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)
INCHIAUX=YQJWOUQGXATDAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216609
SCANS=5126
39.023586	112.986786
55.018661	118.131317
55.053913	157.403748
65.038231	219.236115
67.054237	574.26062
69.070343	122.858948
77.038475	2482.312012
77.046509	101.580788
77.052429	79.654846
78.046349	224.47789
79.054367	3152.669922
81.069405	1102.397217
89.038933	283.73053
90.046669	1596.437988
91.054291	6859.873535
91.065041	78.242935
92.061569	892.730286
93.070045	5007.590332
95.048607	158.086914
95.084953	425.581909
97.065498	115.748856
103.054825	272.768219
105.034035	347.191559
105.069771	2481.942139
106.040543	203.356125
106.085388	89.51207
107.049103	343.364563
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108.089622	152.928146
115.053741	1512.9198
117.069649	1837.825317
119.048347	719.341187
119.084793	608.593506
121.064445	1982.819336
127.053459	345.930542
128.062103	1760.656128
129.069092	2325.264648
129.079956	81.294586
131.04776	265.424866
131.084885	1187.628662
131.098465	128.183838
132.043747	194.9086
132.056564	82.971199
133.028015	366.292511
133.063431	191.063843
133.101593	323.031403
135.044052	857.227417
135.080093	215.545441
135.119476	123.955589
140.062393	373.243195
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142.097092	129.251328
143.08493	2101.902344
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147.114471	118.320953
148.051819	512.000427
149.059296	6402.667969
153.070526	119.89978
154.077072	294.314972
155.058716	176.536865
155.083847	219.214264
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157.065033	576.787537
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165.070175	449.388947
166.072968	94.865738
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186.06694	150.087387
186.096573	83.909904
187.075165	1493.697998
187.113525	113.90683
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198.100464	106.363312
199.075363	131.152908
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201.091263	2002.423096
201.101227	103.697914
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209.094925	116.65332
211.107727	81.769089
213.09201	180.632217
213.127991	88.512062
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222.139343	95.101006
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227.105392	74.975594
237.128006	105.713486
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251.142151	355.408112
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280.147308	472.557281
294.185944	123.112007
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295.144073	126.773865
295.169434	102822.84375
295.190613	2740.670654
295.667236	111.734406
295.678619	141.643341
296.162048	86.815872
312.194763	2557.113281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216610
PEPMASS=400.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2878701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H25N7O3/c1-5-25(4)19-22-14-15(18(27)28)24-26(9-10-29-6-2)16(14)17(23-19)21-13-11-12(3)7-8-20-13/h7-8,11H,5-6,9-10H2,1-4H3,(H,27,28)(H,20,21,22,23)
INCHIAUX=GFEBRPKCFDDFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216610
SCANS=5127
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107.071953	108.457909
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120.055405	107.122009
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255.134323	480.624115
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266.113861	62.490582
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278.129791	57.657276
279.122345	401.028351
280.132599	314.12561
281.122711	47.04987
281.150726	262.612305
282.146149	1050.615723
282.161438	120.663521
283.12915	130.851807
283.168427	985.349243
283.177673	99.177673
294.14798	65.541565
295.152252	113.374992
295.168671	49.64772
297.170105	1565.809082
308.150421	102.908714
308.161407	1056.286743
309.136414	47.212467
309.144836	76.07357
310.1409	2553.187988
310.177612	3240.26709
311.151611	117.99173
311.160645	765.075073
311.190155	93.204231
324.118866	56.880169
326.172211	103.54586
327.182007	118.517593
328.150848	100.270485
329.206573	620.230042
336.156555	6161.12207
337.184723	80.719765
338.134003	43.425621
338.173889	216.661285
339.190247	511.595764
339.196869	66.247902
354.166656	763.358521
356.22049	833.976013
382.184875	160.842789
382.198883	14888.113281
382.221619	152.505844
400.20932	2303.681152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216611
PEPMASS=617.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alvespimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
INCHI=InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)
INCHIAUX=KUFRQPKVAWMTJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216611
SCANS=5128
21.721918	163.0
25.985956	98.0
33.526402	97.0
33.673954	86.0
34.255455	105.0
39.931747	91.0
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44.042381	30.0
44.11644	115.0
49.517933	31.0
50.67207	54.0
52.851032	87.0
56.042999	26.0
57.051804	37.0
58.032501	72.0
58.060188	15194.0
58.066013	227.0
58.513359	48.0
58.542202	49.0
59.298233	60.0
67.050781	354.242798
69.028969	91.0
71.045456	84.0
72.07766	4236.289551
72.086189	34.214287
72.096588	95.0
72.742226	28.0
81.051834	31.0
83.04744	184.0
91.050705	183.0
91.060753	102.0
93.068161	102.0
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100.989555	90.0
106.063187	130.0
107.082474	220.0
121.063728	84.0
123.054024	121.0
124.082375	89.0
131.06955	121.0
131.08754	77.0
133.1008	173.0
135.080841	77.0
136.075714	28.0
137.094452	121.0
140.065628	110.0
142.057877	95.0
144.092453	115.0
148.111343	130.0
149.072449	86.0
151.050293	98.0
158.071426	98.0
159.115738	708.646484
162.052231	200.0
164.069016	83.0
165.056259	106.0
169.104294	127.0
171.117935	83.0
172.087875	201.0
173.100098	144.0
179.081436	84.0
179.091949	113.0
187.110764	101.799332
187.116058	287.200684
190.090851	86.0
193.082153	47.0
199.114853	117.0
215.101044	95.0
219.134735	98.0
220.119293	92.0
242.118088	98.0
245.128448	97.0
255.123322	130.0
257.09137	44.0
257.986115	26.0
270.107941	62.0
272.822479	37.0
281.134369	101.0
283.11026	84.0
283.118164	100.0
289.103455	79.0
299.109406	112.0
301.139191	90.0
303.13208	48.0
329.193237	26.0
335.144257	66.0
345.142059	339.648163
353.154877	85.0
356.12738	83.0
365.176666	111.0
373.237244	81.0
381.207947	64.0
386.151733	44.0
419.231689	84.0
421.227875	78.0
448.227844	66.0
494.279877	61.0
494.307831	70.0
524.308655	61.0
524.330261	103.0
525.3125	80.0
587.304077	49.0
617.348145	65.0
617.387146	85.0
627.358887	30.0
643.360229	77.0
663.594727	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216612
PEPMASS=281.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=imipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216612
SCANS=5129
42.026291	467.221466
47.540363	20.516653
56.044807	396.755829
58.060303	29942.320312
58.069324	193.423615
58.622429	17.288994
58.731056	32.358517
59.067093	68.58419
59.104721	10.399265
59.238846	13.692286
59.250732	20.221128
71.070099	568.310791
73.70182	50.934109
86.094353	18730.589844
86.10041	210.587051
87.090393	156.219223
89.97435	13.533377
91.052048	320.713867
106.064804	77.206444
115.053268	128.95607
130.063919	63.854015
158.094528	60.717083
167.072678	88.729393
192.084595	70.570992
193.088715	2019.285278
208.112488	3920.493896
209.106628	78.823647
220.113739	85.907188
236.143158	875.196472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216613
PEPMASS=575.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL557593 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2cc(CO)c(CO)c(-c3cc(-n4nc(-c5cnccc5)c5ccccc5c4=O)ncc3)c2cc1OCC
INCHI=InChI=1S/C34H30N4O5/c1-3-42-29-15-23-14-24(19-39)28(20-40)32(27(23)17-30(29)43-4-2)21-11-13-36-31(16-21)38-34(41)26-10-6-5-9-25(26)33(37-38)22-8-7-12-35-18-22/h5-18,39-40H,3-4,19-20H2,1-2H3
INCHIAUX=OEZADIAHVKNQKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216613
SCANS=5130
130.028793	135.712402
209.071075	285.343903
250.084961	68.741547
260.072205	95.224396
349.158081	44.729351
466.143127	59.826389
467.152191	123.073097
483.141632	35.04068
483.176178	76.334953
484.15094	155.065414
494.154205	53.398937
495.140564	108.802734
496.148285	115.203018
500.153656	36.975296
500.179077	47.881893
511.171936	174.978256
511.181793	203.539871
513.154724	723.377625
514.171997	55.539833
527.172791	208.307571
527.203674	96.85836
529.178467	232.867035
529.187439	142.515793
539.208557	1780.207397
539.276611	21.781725
540.237183	45.087883
557.218933	4452.623047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216614
PEPMASS=319.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172649-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1
INCHI=InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2
INCHIAUX=RUVMMEREJMHLOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216614
SCANS=5131
55.013226	176.840073
91.052452	259.914703
103.051796	115.317741
116.052483	19.991079
117.056725	952.703003
118.066971	47.880634
118.074158	20.452332
121.046448	115.108406
128.049316	165.627396
136.07637	75.92691
141.051605	152.87706
146.059586	66.277931
148.054718	547.143127
153.037491	105.439568
166.045624	43.238087
168.050949	77.710121
168.06189	6863.893555
168.078522	74.584808
180.065872	60.113213
186.072067	500.849426
196.056976	3342.921143
196.064621	18.246185
196.074814	15.904043
214.068344	361.944214
216.0448	62.410648
216.063065	15186.030273
216.074615	127.882484
216.078888	21.92737
216.117188	29.29657
216.863708	26.217445
217.017776	25.119217
217.073853	41.622005
217.097092	24.852066
217.273468	14.613832
217.729019	17.570793
221.107788	24.916733
223.067474	24.286415
269.088257	37.018181
271.108337	25.53618
279.093323	19.357584
279.101868	14.426974
299.097839	40.662258
302.093872	41.801075
302.100922	35.466763
317.091034	388.958923
319.095642	21.084715
319.104218	1296.058594
319.119202	64.753517
319.135132	13.920495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216615
PEPMASS=351.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162879 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C17H17F3N4O/c1-12(25)23-7-9-24(10-8-23)15-11-14(13-5-3-2-4-6-13)16(22-21-15)17(18,19)20/h2-6,11H,7-10H2,1H3
INCHIAUX=RJKCVYCICXKLJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216615
SCANS=5132
41.030323	36.889046
42.025932	115.228653
43.010544	817.825562
43.013805	58.246418
43.017532	37.255722
43.047134	102.725395
44.043007	326.340088
51.016998	51.226982
53.033386	112.166817
55.04776	43.106339
56.044598	230.916962
58.061432	43.363949
68.045753	299.32782
70.061676	1553.1604
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75.002151	83.355934
79.038177	25.115141
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81.041252	79.203949
82.06292	110.41333
83.058289	826.403137
83.066345	88.562057
85.074524	111.405586
86.058006	943.018799
89.017426	83.377045
92.047066	88.744904
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101.017967	65.810379
103.051918	41.787037
104.048477	122.078575
106.063187	66.108635
109.07473	267.217743
110.069839	51.905338
112.075027	526.911316
114.028282	32.765263
115.034058	320.204315
115.052246	29.849125
116.061646	64.737175
123.034462	75.776901
127.053497	34.255383
128.049286	438.283356
130.0625	76.654152
131.075317	44.813446
141.0672	86.607933
143.071045	57.393463
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167.073944	45.884647
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177.052139	307.748688
184.086655	60.921448
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185.094772	54.359756
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186.056351	39.331764
191.084183	24.581312
192.061646	102.972519
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198.051682	85.031494
198.073349	81.72448
200.063217	198.437653
204.072906	32.211758
211.098969	37.17844
212.120468	716.94397
213.129196	42.190208
223.112381	41.059517
224.112549	15.822735
224.118576	113.078339
225.064148	46.040909
227.081161	55.448963
233.09079	58.444214
239.076385	57.203987
239.13089	56.08873
240.070297	164.961884
240.079086	50.567841
240.13797	875.402588
241.114349	90.888924
242.087341	33.637089
246.08371	64.110413
252.086929	76.531723
252.096069	36.929104
261.120758	253.190857
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266.077087	52.092518
266.089935	8229.542969
272.097595	240.326385
289.117157	25.812284
289.126984	226.271439
289.137726	29.271431
292.105194	2423.955322
293.098541	30.294361
293.105591	113.907631
308.100067	137.515366
309.131927	15814.095703
309.152313	116.194359
309.257935	12.712856
310.125885	97.036514
333.132538	979.670959
334.130951	24.24399
351.14267	900.591431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216616
PEPMASS=469.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lomerizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216616
SCANS=5133
20.077297	29.85404
45.026852	116.717285
65.034492	277.966949
67.050797	287.731415
77.035912	1089.324463
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91.052216	6141.54541
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92.060188	79.002998
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101.085632	41.054951
105.031624	118.577568
105.069855	113.86335
106.040169	1082.513794
108.055473	556.179321
110.072853	115.549065
119.048218	491.440308
119.059624	167.351028
121.027557	372.619141
121.033539	87.687195
121.064262	1318.984497
121.073288	81.077316
122.04126	16.296116
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133.028336	111.499359
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135.043549	1629.323242
136.051331	13896.151367
136.063736	69.758667
136.070511	59.197437
138.066635	286.178223
148.051758	105.885849
149.023178	39.955215
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149.068604	65.148636
151.038879	1794.127686
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151.074402	432.232697
153.09053	726.842102
158.446579	20.944473
165.054245	1312.662109
165.965393	37.075623
165.991821	19.605188
166.034195	51.5718
166.053436	70.708618
166.062439	39689.722656
166.076843	408.006287
166.09021	22.043762
166.845978	19.284204
167.220154	28.560604
167.254868	38.225853
167.605515	13.127794
167.679535	12.769578
169.232986	31.166933
181.036255	44.257107
181.045914	43.838242
181.085876	30704.730469
181.093689	92.10154
181.102112	87.165741
181.111725	20.568335
182.019165	24.125143
182.105957	25.105379
183.060165	5643.599121
183.074402	45.905479
183.284027	32.054691
183.909958	13.486012
185.078751	59.522949
201.050873	665.384644
203.047943	57.875481
203.066406	21380.417969
203.074539	124.428268
203.079636	41.36755
203.085052	118.22139
203.917221	10.206433
204.056305	18.743187
204.063995	154.563919
204.205765	26.069721
204.514893	14.193572
204.858719	19.453417
211.063751	86.502861
265.157501	52.541439
449.221008	68.314003
449.225952	16.342358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216617
PEPMASS=692.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KP496 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1csc(COc2cccc(CN(CCCCNS(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3C(=O)O)c2)n1
INCHI=InChI=1S/C31H34ClN3O7S3/c1-22(2)28-21-43-30(34-28)20-42-25-9-7-8-23(18-25)19-35(45(40,41)29-11-4-3-10-27(29)31(36)37)17-6-5-16-33-44(38,39)26-14-12-24(32)13-15-26/h3-4,7-15,18,21-22,33H,5-6,16-17,19-20H2,1-2H3,(H,36,37)
INCHIAUX=WMMCMKVGDPXYQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216617
SCANS=5134
58.990173	17.718618
70.06131	135.226212
71.069984	39.27784
75.022263	35.801987
77.036087	144.028656
79.051674	453.642944
85.007935	346.528931
89.041786	65.13636
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95.047867	35.086864
97.009476	2577.830078
98.009903	89.68232
98.017212	10765.308594
98.024452	76.932358
98.030472	61.69664
99.004417	64.637398
100.012535	293.017059
100.026802	42.313583
100.032967	156.742477
104.046646	47.699791
104.05056	42.959194
106.064568	116.052277
107.048241	1653.494019
107.061333	63.053719
107.070946	116.920105
107.083771	18.47064
110.003616	86.225563
111.010666	85.176727
111.025475	7815.485352
111.038033	56.316067
113.020393	377.953949
113.040863	258.445892
115.053238	66.738197
121.064331	286.717133
123.013962	225.404053
126.036095	195.252533
132.747375	27.483728
133.062943	32.918503
137.989807	48.186283
138.006256	25.008127
138.013733	20.121212
138.018906	50.833221
138.03717	66102.3125
138.051285	1345.65918
138.136047	38.122185
138.202957	25.975929
138.377579	69.793571
138.384964	87.647537
138.850754	29.330746
138.881531	49.260536
138.888428	26.7006
138.905426	22.547722
139.028488	40.238277
139.035263	251.593521
139.059814	24.962391
139.069138	52.769978
139.164505	17.250547
139.682983	36.88649
139.722443	19.777094
139.987747	52.130692
140.033112	2062.777832
140.041656	163.382034
140.052628	10511.643555
140.06073	75.462891
140.689468	22.838299
141.069321	67.075432
142.048859	420.559662
144.056351	159.592178
146.060593	87.955292
157.050735	82.49752
158.061417	154.97908
163.073563	36.262611
168.047989	56.751755
170.060349	309.994537
171.068634	71.611092
172.075806	33.511585
174.961716	224.234589
175.021652	55.229778
177.03714	162.939423
185.095093	35.713604
187.021927	25.966919
196.006638	113.268723
197.092178	52.366474
198.087585	46.226238
204.049011	114.05574
212.106583	1988.674194
212.116943	46.585552
218.099655	144.700516
229.062943	45.432995
231.068909	48.280621
238.052521	174.606384
244.016342	105.339684
244.078674	61.961075
245.02272	49.486633
245.083038	79.102287
246.034592	106.108315
246.074829	49.810558
246.094528	19683.472656
246.114975	65.037933
246.548203	27.817739
247.311951	18.566805
248.090942	943.376831
248.109482	51.80106
264.103333	76.097099
381.105927	100.699348
431.030609	34.590218
508.156677	73.152466
510.138763	69.482841
692.130981	1023.404175
694.101379	21.377243
694.129089	529.094788
695.126709	127.675713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216618
PEPMASS=364.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=879487-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1
INCHI=InChI=1S/C20H18FN5O/c1-13-3-2-4-19(24-13)20-17(11-22-25-20)14-5-6-18(21)16(9-14)15-10-23-26(12-15)7-8-27/h2-6,9-12,27H,7-8H2,1H3,(H,22,25)
INCHIAUX=JQGOCCALXFSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216618
SCANS=5135
45.027489	181.233231
65.034698	1706.332275
77.035889	425.458771
79.051903	943.152832
80.048119	91.420242
92.047623	3889.406982
92.057991	152.79425
94.063637	1008.094543
103.05352	264.217834
106.063744	1660.984131
119.058983	409.315704
124.073265	106.974701
130.064621	593.264038
131.072678	983.911987
132.081345	121.941689
133.075058	543.078735
134.038101	223.385056
142.064468	96.562164
148.055161	214.288208
154.063431	109.875679
155.060974	269.047272
161.051697	69.513741
161.06282	97.89109
162.057404	60.529156
170.051254	113.706268
171.059906	172.157333
175.067566	349.224518
179.061554	197.532486
183.061417	208.476364
187.06105	95.614952
196.056351	66.630363
199.065384	221.080841
202.078568	149.463135
219.1017	55.344337
224.086105	259.741455
225.080536	156.957108
225.095169	506.517517
226.073044	33.141918
230.0849	103.387238
230.097305	105.0
236.086761	206.054977
238.100174	270.695221
238.106644	125.792068
243.095139	94.605057
243.108353	73.554459
246.100189	99.050606
246.110565	70.293732
247.082306	93.134216
248.087097	290.717316
250.087906	228.172745
250.103409	196.132034
255.104767	72.546753
258.115021	228.677628
264.106232	160.027481
265.114746	514.654541
271.111206	137.544571
272.118378	807.354492
274.101318	65.420242
275.098846	248.288208
277.095276	164.984589
277.111816	91.830589
284.118103	427.718353
284.130188	44.359745
285.126038	549.278564
290.106903	597.205017
292.125397	1594.322632
299.146362	135.663376
304.125366	1221.969727
316.144897	644.349243
318.139008	431.799774
320.13092	3646.967529
320.150238	106.941689
321.149323	119.15181
330.118225	72.916389
332.129639	836.270508
335.140747	357.953766
336.150238	2806.358154
337.144012	248.613907
346.145416	689.061523
347.13089	169.27832
364.126343	246.292099
364.156952	66286.835938
364.178497	956.054871
364.723633	34.807476
365.318939	36.873489
365.497589	82.161705
365.954437	58.116619
366.390228	38.286026
369.315186	18.260725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216619
PEPMASS=381.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=879487-87-3 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc(-c4cn(CCO)nc4)c(F)cc3)cn[nH]2)ccc1
INCHI=InChI=1S/C20H18FN5O/c1-13-3-2-4-19(24-13)20-17(11-22-25-20)14-5-6-18(21)16(9-14)15-10-23-26(12-15)7-8-27/h2-6,9-12,27H,7-8H2,1H3,(H,22,25)
INCHIAUX=JQGOCCALXFSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216619
SCANS=5136
38.954201	39.855736
43.010933	47.189312
59.046059	44.939526
79.018372	516.446655
79.051414	25.86655
93.068069	114.756195
94.128822	14.033846
95.046677	48.489883
95.084755	38.613621
97.063469	37.791477
99.042397	32.578815
108.966049	28.983252
109.062653	24.554617
123.079926	114.849419
137.060104	24.073723
139.077301	47.079235
141.090439	35.319798
150.950531	31.062433
163.076035	32.581013
179.067429	59.417747
209.079285	61.632874
235.129852	20.120005
237.071228	25.166176
237.107651	93.872124
237.113419	30.568516
239.109329	18.000343
293.125732	21.240898
293.135559	56.552803
293.170593	104.05275
295.149963	25.930908
323.144806	57.409538
380.175049	41.331463
381.186707	74.483528
381.192139	139.640671
382.161285	10.708805
383.169952	14.026596
383.203766	57.639534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216620
PEPMASS=401.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT2 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ccc2c1C(O)CCN(CCCN1CCN(c3ccc(F)cc3)CC1)C2=O
INCHI=InChI=1S/C22H29FN4O2/c1-24-11-7-19-21(24)20(28)8-12-27(22(19)29)10-2-9-25-13-15-26(16-14-25)18-5-3-17(23)4-6-18/h3-7,11,20,28H,2,8-10,12-16H2,1H3
INCHIAUX=KBZUFSZQLVRGPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216620
SCANS=5137
42.026299	6161.185059
42.033184	91.616158
42.829414	32.235134
44.042412	249.508911
55.013451	126.290695
56.044781	100.613556
70.061737	2385.796875
72.076584	76.690231
79.051247	820.306213
80.047554	163.419922
81.068161	88.378296
82.061806	206.297852
94.063759	415.511475
98.096092	112.365395
105.057007	86.051147
108.043427	667.829529
108.055779	27.457106
108.0793	710.935913
118.064339	415.908173
119.071526	1423.985474
120.080025	27063.662109
120.093132	332.09726
121.074677	159.511154
122.040573	255.53801
122.060204	384.698486
122.095238	1419.580566
132.080368	705.140442
133.074585	264.767944
134.059814	9373.802734
136.038193	213.301636
136.076584	245.248489
138.054474	2104.687988
146.059494	832.560364
147.090729	807.181885
148.075928	591.404846
149.069534	102.337395
149.109116	586.89679
150.072281	343.408661
163.087234	1130.890137
164.070679	17281.326172
167.090393	190.109161
175.08696	3924.115967
175.09848	190.397446
193.097214	1862.996216
193.113617	649.519653
203.118347	6830.106445
221.129013	70759.6875
221.146576	903.173279
221.410919	17.6689
221.561707	55.629776
221.57106	26.310427
222.096252	36.761894
222.139877	350.536041
222.250702	15.285621
222.378204	62.712402
383.224823	960.493958
401.234253	2786.645996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216621
PEPMASS=478.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9901 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(N)nc(N)nc1NC(c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cnccc1)C1CC1
INCHI=InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)
INCHIAUX=XDSXYMOZKDUASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216621
SCANS=5138
43.009544	89.458054
51.017513	35.334961
60.050587	34.557171
70.06292	188.692917
78.031128	969.42865
80.048012	129.741547
81.03215	86.130249
85.049538	132.931747
94.040771	107.301987
95.058464	126.659958
95.0849	50.667194
103.052322	125.507233
105.043922	212.11998
107.059242	54.378162
109.048325	183.98764
109.101402	35.328175
116.048103	59.920406
119.06044	281.60321
120.054871	85.69902
129.043076	111.419662
130.064667	445.422577
131.059341	414.509247
134.046387	250.328629
134.071091	222.355377
136.058578	43.735996
141.985886	72.931488
142.049973	88.844009
143.061813	77.699104
144.054276	449.386932
150.076935	96.532898
151.073105	543.793396
155.05925	83.164482
156.067703	301.910461
157.075836	1184.709717
159.06424	79.953491
161.082245	359.460175
162.077408	65.095512
171.996964	137.000534
173.996704	44.752186
174.064377	48.834076
176.09314	349.200592
186.077057	249.734909
189.086487	106.465584
196.031845	83.542854
199.007477	73.527618
201.08876	51.446384
203.104324	3265.598145
224.027908	29.136772
249.023178	84.783974
249.109375	18.74095
264.053925	39.603279
274.05426	15.8365
276.023529	54.838181
276.033447	931.08252
278.029724	250.401215
286.017609	1006.2099
287.024994	2635.543457
287.048615	40.932499
287.058044	20.039688
288.016541	172.29631
299.025848	284.152344
300.033813	385.946716
301.056519	66.771729
313.041718	264.770935
326.049194	522.812805
328.064972	9868.330078
328.081207	105.797783
329.096832	32.122917
329.281586	12.226365
329.96402	12.522542
330.072235	41.727985
330.080078	64.970413
436.087891	48.791557
461.104858	44.052731
479.132629	54.39954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216622
PEPMASS=436.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216622
SCANS=5139
72.980293	376.043823
106.063423	93.209633
116.955658	218.77771
118.952568	61.448303
129.055801	43.11095
130.064407	707.257324
132.079742	224.620865
133.074738	236.932343
144.896729	52.049328
144.950836	14836.246094
144.961349	149.438782
145.077042	110.432541
145.088074	54.173145
145.84079	12.464041
145.928299	25.182095
145.959625	30.781364
146.947662	1994.462158
146.954865	44.274078
157.073837	50.738091
159.092148	76.973091
162.078308	50.680828
163.087585	121.890747
169.075027	60.313713
171.091675	209.101486
178.072098	52.446587
188.089783	16.444695
193.095428	95.840919
205.097473	539.929749
231.104263	96.153206
231.113297	1471.879883
237.086624	259.78183
274.1185	104.667068
293.110229	97.313629
293.115143	101.172287
318.111084	234.613693
318.120239	65.47776
436.071808	186.260773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216623
PEPMASS=458.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216623
SCANS=5140
231.111145	128.563644
241.093826	92.892746
259.063324	75.907387
414.066986	441.873383
458.055511	257.441772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216624
PEPMASS=469.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-919373 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
INCHI=InChI=1S/C25H20N6O2S/c26-34(32,33)20-13-18(14-27-16-20)24-30-22-11-6-10-21(17-7-2-1-3-8-17)23(22)25(31-24)29-15-19-9-4-5-12-28-19/h1-14,16H,15H2,(H2,26,32,33)(H,29,30,31)
INCHIAUX=XGKULQQVQWCASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216624
SCANS=5141
65.034607	2252.372314
65.042625	83.752411
80.046638	891.070923
92.047653	8789.970703
92.057587	42.743511
93.043289	64.114258
93.055771	53.872318
105.045326	172.448151
107.059196	2015.672852
107.065147	131.576904
110.058708	834.14624
151.053833	330.62796
166.066238	91.749374
169.075531	44.45322
178.064697	285.980988
207.091827	60.315216
270.105927	122.263268
280.088287	28.519203
283.112732	70.773193
284.119659	232.178864
286.135223	476.83374
295.098083	136.606552
297.114136	59.634476
361.076111	198.850037
361.142273	495.726685
363.090179	882.365662
371.12912	365.458099
372.141266	60.525803
376.087463	224.055466
388.155975	1188.23877
389.188477	17.154522
390.10495	67.996811
391.107849	73.749107
406.160034	40.299831
452.11731	2196.769531
454.138702	13.019415
469.14444	22966.136719
469.168671	83.81488
469.276917	16.680035
470.182373	10.673271
470.854858	22.51911
470.913818	18.55201
471.139709	148.332504
471.175262	24.55422
471.506012	22.974155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216625
PEPMASS=576.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216625
SCANS=5142
84.077797	186.371124
95.082947	60.032654
110.097374	65.45401
163.111679	45.868229
222.148819	254.110443
244.129974	143.558899
355.08786	112.326324
576.234985	45.108009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216626
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216626
SCANS=5143
42.026268	27.175404
43.010334	29.140837
43.046486	49.691238
44.042721	169.744827
54.035648	60.508244
55.048992	350.863586
56.044491	302.356445
57.064419	121.341652
67.01416	685.52594
68.045853	30.335653
70.062119	587.634094
71.045616	196.001129
72.077576	199.804657
73.061829	439.311981
74.057487	136.75679
77.036156	124.368225
79.052406	171.672256
81.057045	35.821354
82.063232	17.722822
84.07843	6159.398438
84.087456	105.38253
84.095161	26.495388
85.086273	90.42009
86.057289	64.918419
91.052368	52.264709
95.047104	105.148949
96.079559	284.681061
98.095253	166.631027
100.076981	40.70808
102.09021	364.435455
103.051918	28.451818
105.068489	996.635864
105.075638	69.679314
107.048347	607.960449
109.064865	25.66353
110.095474	3985.025391
110.101532	43.82291
110.112076	70.601845
110.157364	23.486439
112.111366	149.866776
115.052574	86.168114
121.064407	85.489754
123.078308	33.205425
128.062531	54.575455
128.106186	2182.309082
128.113525	42.955399
128.118958	17.511248
133.064117	1440.403076
135.08078	54.85535
146.119751	85.160164
150.091644	91.035553
153.068375	50.270008
168.082001	68.686554
168.10112	398.398193
168.107117	38.929916
174.056183	57.56979
180.079071	33.46133
181.085861	103.592247
182.09433	31.240828
183.103348	42.141415
197.082886	11.584859
204.137848	188.128769
204.145401	28.69334
208.076752	55.608242
209.078827	35.232117
210.094208	134.723099
222.149017	6805.523926
222.160614	108.427841
222.177811	16.327068
223.631546	10.721828
226.086868	310.562439
237.074097	44.367851
237.081604	69.649414
237.108856	18.889021
240.141312	31.985312
240.159271	11609.941406
240.174332	53.751881
241.152023	100.826408
241.5905	14.983793
241.633789	16.184114
242.466141	16.446585
245.079834	16.001377
254.081223	209.295761
256.097595	30.089966
267.088806	226.054749
269.105469	421.741028
283.06485	92.508224
283.07312	356.169586
298.094147	186.582764
298.102203	45.181583
301.084229	424.420959
313.081665	17.915262
315.082916	67.678528
315.097137	21851.339844
315.117798	107.802155
315.520386	21.647839
316.056244	11.832246
316.121826	16.225712
316.131287	15.583781
316.474182	14.448044
317.106934	42.627941
318.060425	16.165337
318.292908	12.438519
522.217468	107.166977
554.250305	419.276398
554.298035	13.926253
555.241333	36.917881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216627
PEPMASS=508.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITI214 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12
INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3
INCHIAUX=BBIPVJCGIASXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216627
SCANS=5144
67.050735	220.750671
74.07048	96.624939
95.046509	188.654114
119.059685	43.6562
124.085281	62.310654
128.048325	61.482079
134.073273	54.147095
138.102768	146.437134
139.054413	61.821293
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144.054092	25.719814
159.060303	61.419956
163.110718	292.522522
172.085648	54.120827
186.063324	93.015617
186.070953	2241.925781
197.081146	249.190186
198.06575	78.396622
217.112045	76.400726
227.090591	23.995226
256.106781	132.070648
266.113342	48.859589
293.140625	140.795303
321.146027	6765.564941
321.164032	80.229691
321.170013	63.823135
322.140472	123.280373
322.15329	10596.654297
322.173279	79.866821
322.184052	36.224613
323.17691	48.633266
324.313812	11.846974
324.582825	11.164895
341.111145	95.293564
387.161194	624.37854
388.170929	16.769405
452.192413	38.161339
480.220856	240.537704
507.624847	11.970863
508.00354	32.568737
508.066956	27.721436
508.188599	12.433141
508.207764	47.408588
508.226105	30426.865234
508.253265	174.023041
508.313232	19.177126
508.872345	29.83312
508.920807	33.879597
509.018799	12.303988
509.112152	12.952763
509.208649	239.624786
509.550476	10.612812
509.688751	19.785887
509.695831	15.303144
509.808167	20.720253
509.923431	42.349174
510.167542	21.531605
510.185272	18.412647
510.214691	28.298645
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510.417114	18.028328
510.566498	12.192855
510.937317	27.08934
510.964264	39.879734
511.578094	15.611014
511.868195	12.107221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216628
PEPMASS=425.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143162-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
INCHI=InChI=1S/C18H11F3N2O3S2/c19-8-5-9(20)17-16(15(8)21)22-13(28-17)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
INCHIAUX=BUYWFAJWTSIACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216628
SCANS=5145
24.531092	49.0
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361.00708	1623.0
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365.000946	1560.574341
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366.309052	43.0
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388.265686	38.0
389.00116	3266.604248
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390.543671	50.0
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391.267212	15.0
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407.014191	7735.27832
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409.194855	29.0
409.455414	31.0
411.116058	30.0
425.033661	27.0
575.967346	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216629
PEPMASS=550.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluphenazine enanthate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216629
SCANS=5146
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510.25769	153.0
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550.223267	100.0
550.249451	527.0
550.270752	12766.723633
550.292908	344.523804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216630
PEPMASS=645.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=CMLUGNQVANVZHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216630
SCANS=5147
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362.151978	412.462891
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372.140839	90.450218
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387.07608	81.632751
396.138031	95.50959
400.130341	399.384644
404.161804	5650.945312
404.179382	125.593849
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406.179413	178.255371
412.138947	59.843903
414.140991	124.083961
419.174042	201.88533
424.130829	564.387939
430.141174	233.452377
437.180115	184.693405
442.124695	64.295799
442.1427	2074.553223
458.174652	543.494324
460.151642	1215.144531
479.190704	337.902954
481.18045	78.511688
484.151947	72.496864
502.163086	8105.825684
502.189758	131.893219
567.213074	69.572487
585.236206	285.140472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216631
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-1198 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1
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INCHIAUX=YQJWOUQGXATDAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216631
SCANS=5148
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312.195343	4534.901855
312.205933	432.098358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216632
PEPMASS=401.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT2 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KBZUFSZQLVRGPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216632
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GFEBRPKCFDDFNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216633
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216634
PEPMASS=617.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alvespimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
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INCHIAUX=KUFRQPKVAWMTJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216634
SCANS=5151
42.03347	554.61792
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72.080238	8625.639648
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73.077141	51.509346
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89.106361	66.669395
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107.085007	380.891174
109.064407	184.831085
109.071907	56.81477
110.058861	88.970795
111.04174	108.336937
111.080254	63.553986
113.05867	99.883934
117.070145	156.251495
119.085045	231.898376
121.063622	167.157806
123.079086	102.133469
125.059891	94.948898
125.096397	107.76207
131.085281	390.530487
133.064972	52.555756
133.101562	79.146881
134.057159	53.132877
135.080627	75.490875
137.094635	66.544594
143.081558	67.359505
144.093689	202.578064
145.067474	51.516132
147.081161	65.229401
147.116074	77.100517
149.094498	107.392906
150.055008	75.680618
151.048065	69.398949
155.085205	60.527607
157.100067	71.876671
159.080811	148.873489
159.116196	955.639526
161.097321	81.563721
161.134796	82.131569
162.055969	58.388618
164.070282	104.235069
169.100388	152.346405
172.087799	437.651611
175.111618	92.458336
177.064316	123.04187
177.093536	53.510353
178.073196	89.751396
179.078873	98.847397
187.111816	703.599548
190.086578	81.058708
191.090729	54.510715
191.144363	116.681389
200.107101	53.743954
202.122925	146.674301
203.085297	96.659027
205.094528	57.969032
205.101089	52.753578
219.1371	100.812538
231.113632	76.223846
232.12352	52.789925
233.127625	59.787731
241.096863	51.429035
270.114319	86.480309
323.140198	50.054119
337.154022	61.059315
345.137634	77.946548
345.145416	363.717743
359.154114	55.875637
371.1586	56.307869
371.162201	97.378212
376.19223	83.610687
403.199829	56.334778
421.217224	84.4049
422.21814	54.567398
429.210602	52.721722
429.219147	194.176285
447.223267	192.289841
447.229919	164.705933
453.234283	71.591209
461.239532	51.784653
467.25354	55.797157
479.249542	177.855209
479.257019	82.498932
480.261963	63.134373
492.285736	145.466919
506.299011	73.715813
511.277863	76.530289
524.311523	91.207039
556.333984	91.511444
617.354675	87.979439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216635
PEPMASS=281.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=imipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=BCGWQEUPMDMJNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216635
SCANS=5152
27.614588	18.668926
42.033573	1000.468384
44.049122	229.04599
44.052883	23.498951
45.358601	10.927011
56.048958	596.310303
56.058346	30.483482
58.032158	55.37534
58.045937	49.97403
58.051601	69.078514
58.064598	41418.578125
58.073711	564.4953
58.285969	82.20697
58.290421	28.075436
58.396236	18.413183
58.563251	16.247227
58.567913	21.365866
59.037437	34.158741
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62.189072	11.68828
70.06337	43.606026
71.07251	722.229553
79.054932	90.705452
82.385315	15.462073
84.079544	103.932243
86.095947	21522.541016
86.104034	124.983192
86.108757	71.986588
86.673035	22.892811
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103.055664	25.47105
118.063553	48.417511
130.064026	166.863876
143.072342	43.810421
144.08136	54.644238
165.068771	44.533112
167.077301	16.869452
180.079788	40.257126
180.090607	49.547737
192.078674	91.105919
192.090393	46.391472
193.08873	2345.917969
193.109268	41.026299
206.097168	50.595547
208.112473	3945.905273
209.121704	75.590233
209.128464	49.259026
220.113419	139.096268
236.14447	770.291077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216636
PEPMASS=575.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL557593 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2cc(CO)c(CO)c(-c3cc(-n4nc(-c5cnccc5)c5ccccc5c4=O)ncc3)c2cc1OCC
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INCHIAUX=OEZADIAHVKNQKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216636
SCANS=5153
130.027786	146.43895
182.062515	38.297165
206.068756	71.421501
207.055023	22.017443
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224.081711	60.728172
248.166473	20.889511
250.087906	27.148134
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482.140259	46.525471
482.175537	54.927391
484.154236	170.917786
484.191437	20.382505
495.144287	181.983612
510.17337	28.498219
513.155273	135.947784
514.148254	23.788717
515.234314	17.34445
527.16571	16.375351
527.174561	158.496414
529.185242	284.808624
539.187622	42.117931
539.207947	1075.598755
539.226501	113.049538
557.219849	3263.454102
557.24408	33.54834
559.217896	146.622528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216637
PEPMASS=469.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lomerizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
INCHIAUX=JQSAYKKFZOSZGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216637
SCANS=5154
45.033581	47.389874
59.048569	64.594131
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135.043213	863.626587
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183.060379	3324.750244
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201.050278	510.301208
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265.154358	65.769363
449.223114	13.319564
449.228821	144.76445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216638
PEPMASS=550.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluphenazine enanthate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
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INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216638
SCANS=5155
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552.100647	21.43919
553.27179	73.753983
553.511963	10.834892
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216639
PEPMASS=692.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KP496 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1csc(COc2cccc(CN(CCCCNS(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3C(=O)O)c2)n1
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INCHIAUX=WMMCMKVGDPXYQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216639
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429.03476	141.193497
508.153992	137.670609
510.142731	81.823807
568.070679	77.756157
692.130371	1263.043457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216640
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JQGOCCALXFSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216640
SCANS=5157
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284.12793	64.880112
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290.13266	45.275574
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312.125427	67.120667
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319.130707	41.596172
320.130524	2489.140137
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336.15094	2935.009521
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344.153137	59.840836
346.147217	710.925842
347.133942	139.168457
347.159668	71.323372
364.157623	53793.253906
364.180542	509.618073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216641
PEPMASS=478.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9901 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XDSXYMOZKDUASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216641
SCANS=5158
43.028172	75.220398
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437.091919	87.707695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216642
PEPMASS=436.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216642
SCANS=5159
72.983841	258.412903
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293.113953	91.73613
318.107391	74.155869
318.11319	93.072487
436.073273	197.344666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216643
PEPMASS=469.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-919373 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cncc(-c2nc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
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INCHIAUX=XGKULQQVQWCASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216643
SCANS=5160
39.020977	54.846508
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80.048775	976.986877
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269.111511	28.458395
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286.132446	449.977448
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360.138275	38.42495
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452.102356	104.564232
452.117096	1916.197998
469.124664	128.878784
469.144684	18132.130859
469.167938	73.697922
470.814453	51.057037
471.140228	158.243896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216644
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216644
SCANS=5161
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315.097534	9450.157227
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554.246277	104.782257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216645
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216645
SCANS=5162
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97.062897	71.332756
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222.149353	276.120483
222.960297	14.207105
244.130478	239.616272
355.092377	259.997528
576.224915	39.43409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216646
PEPMASS=319.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172649-40-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(C2C=C(C(F)(F)F)NC3=C2C(=O)CCC3)ccc1
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INCHIAUX=RUVMMEREJMHLOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216646
SCANS=5163
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104.048317	93.234779
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128.05014	42.168377
133.578323	13.171345
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140.029602	71.942162
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141.03302	25.06666
146.071472	16.613951
148.055099	535.529968
153.036774	132.53978
160.037872	60.749123
167.053833	138.650421
168.061874	6205.371582
168.074219	90.453484
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169.051392	13.425538
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180.059845	20.738611
186.073502	287.939606
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195.83252	30.73358
196.04921	25.220612
196.057144	3831.208984
196.069244	41.996265
197.789673	12.400805
200.066803	77.459343
214.06665	336.410645
216.033951	41.455307
216.047821	47.907379
216.063049	16512.554688
216.081345	89.519859
216.500778	10.253518
217.298355	15.913321
217.483078	11.607471
223.065536	41.026222
249.079361	12.386037
269.085693	49.101089
279.093781	89.147018
281.08667	36.069389
301.094421	234.890366
317.090973	264.64502
317.100555	20.787155
319.105652	1036.797974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216647
PEPMASS=351.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162879 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
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INCHIAUX=RJKCVYCICXKLJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216647
SCANS=5164
25.942873	44.236427
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42.034019	41.878044
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227.078949	233.802017
234.0923	19.476002
239.076752	102.05854
239.132477	50.784573
240.136383	875.634583
241.112686	219.374588
246.082504	96.378746
249.066971	28.726303
261.117615	239.116196
266.089691	8261.956055
266.097443	47.792286
266.105927	35.107334
266.11499	25.615273
267.079956	63.137234
267.108276	32.093929
267.360901	16.040121
268.099213	23.543568
272.101471	79.477867
289.128113	170.996841
292.105988	2351.441162
292.226654	18.039068
303.133209	35.208008
307.117432	108.603462
308.099152	77.234673
309.087311	28.747332
309.120453	31.527021
309.132416	15668.457031
309.143372	54.205654
309.151184	144.285309
309.157196	20.211618
311.140717	16.658506
311.57489	12.040575
331.136841	46.015175
333.132812	946.471802
333.141602	11.672166
334.130798	59.533092
351.136414	13.395857
351.14325	925.793457
352.135712	16.015478
352.14093	66.721825
489.890747	49.370483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216648
PEPMASS=373.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162879 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C17H17F3N4O/c1-12(25)23-7-9-24(10-8-23)15-11-14(13-5-3-2-4-6-13)16(22-21-15)17(18,19)20/h2-6,11H,7-10H2,1H3
INCHIAUX=RJKCVYCICXKLJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216648
SCANS=5165
22.111666	11.0
23.491463	11.0
25.353952	11.0
26.125263	11.0
44.050369	84.0
50.910515	11.0
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126.487701	11.0
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150.177322	11.0
154.832169	11.0
174.734528	11.0
184.014465	11.0
190.409592	11.0
202.748535	20.0
213.019608	11.0
226.446869	11.0
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300.696198	11.0
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345.167847	70.0
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375.180054	90.0
388.124725	11.0
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466.385315	11.0
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517.134888	11.0
547.130554	11.0
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634.571899	11.0
666.812439	11.0
671.004456	11.0
685.845764	11.0
706.369385	20.0
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778.057068	11.0
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886.862976	11.0
888.21051	11.0
1008.185181	20.0
1064.934204	11.0
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1102.614624	11.0
1150.582886	11.0
1199.637695	11.0
1271.754639	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216649
PEPMASS=508.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITI214 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4nc(F)ccc4)cc3)nc2N2C1=NC1CCCC12
INCHI=InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3
INCHIAUX=BBIPVJCGIASXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216649
SCANS=5166
57.043846	50.689354
67.053818	477.575256
82.064789	117.571602
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186.0905	26.697334
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293.141479	121.193054
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323.558624	15.11602
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387.161499	750.817383
415.856903	28.041409
480.220978	259.955597
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508.226105	27607.550781
508.247345	91.456566
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508.271606	11.931857
508.35907	14.679133
509.257416	159.648483
509.968719	24.438547
510.314331	16.477001
567.192139	12.533711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216650
PEPMASS=476.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flucloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1
INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216650
SCANS=5167
43.017761	25.530901
123.080605	56.463612
182.022232	71.613991
317.010376	52.956856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216651
PEPMASS=454.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flucloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1
INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216651
SCANS=5168
38.963058	96.0
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1170.657959	11.0
1214.45752	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216652
PEPMASS=425.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143162-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Sc2ccccc2N(Cc2nc3c(F)c(F)cc(F)c3s2)C1=O
INCHI=InChI=1S/C18H11F3N2O3S2/c19-8-5-9(20)17-16(15(8)21)22-13(28-17)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
INCHIAUX=BUYWFAJWTSIACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216652
SCANS=5169
44.978897	2991.109863
94.063797	241.237732
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116.04818	307.910126
124.021576	286.631256
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135.026367	112.273277
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172.02124	304.500702
174.981339	140.816559
176.016129	282.906891
177.023422	707.046143
181.987274	338.767426
188.015915	7596.950195
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201.993149	18677.25
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304.025299	146.134766
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337.008331	6030.383301
339.001221	104.452972
361.00769	2345.94165
365.002777	2817.800537
379.017822	80.999535
389.002563	5587.882812
407.013428	11477.130859
408.039612	37.047264
676.271118	10.318203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216654
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-1198 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(N)=O)cc2CCC3C(CCC4(C)C=CCC34)c2c1
INCHI=InChI=1S/C20H25NO2/c1-20-8-3-4-17(20)14-6-5-12-10-16(19(21)22)18(23-2)11-15(12)13(14)7-9-20/h3,8,10-11,13-14,17H,4-7,9H2,1-2H3,(H2,21,22)
INCHIAUX=YQJWOUQGXATDAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216654
SCANS=5171
51.022156	144.755188
55.017025	84.572487
67.053833	823.413208
77.038132	1960.66687
79.053528	3185.400146
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103.053032	419.365479
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128.06163	1998.788208
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131.049103	240.304169
131.085541	1709.557373
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295.190521	1675.291382
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296.515686	33.844757
296.534607	40.014954
296.560303	19.048065
296.678925	27.408991
312.195984	2717.885742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216655
PEPMASS=334.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-1198 [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YQJWOUQGXATDAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216655
SCANS=5172
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1012.778259	11.0
1100.029419	11.0
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1278.866455	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216656
SCANS=5173
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404.200409	3058.359619
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450.206635	4629.484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216657
PEPMASS=584.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1
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INCHIAUX=AILRADAXUVEEIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216657
SCANS=5174
154.042068	73.475746
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484.165619	4499.382812
487.156647	147.987854
584.266663	2416.380859
584.292542	118.953606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216658
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy-14802 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
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INCHIAUX=ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216658
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349.18454	289.667053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216659
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216659
SCANS=5176
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216660
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-0450 free base [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=GMUZQONFKJHOEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216660
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216661
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016216661
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535.055481	16.45163
604.156067	333.660858
606.134583	36.313942
606.148621	63.900543
606.154419	184.504959
608.13739	10.153371
608.146729	31.107605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216662
PEPMASS=338.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-6169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
INCHI=InChI=1S/C17H14F3NO3/c1-16(24,17(18,19)20)15(23)21-13-9-7-12(8-10-13)14(22)11-5-3-2-4-6-11/h2-10,24H,1H3,(H,21,23)
INCHIAUX=LVEDGSIMCSQNNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216662
SCANS=5179
51.023022	114.821899
65.039001	148.140549
77.03849	2909.909668
77.731293	24.770908
80.948402	22.308279
92.049706	796.892395
93.033173	34.922966
95.050041	179.827972
103.018845	28.070812
105.03363	4112.001465
105.041458	73.797813
105.045288	157.867401
113.020569	35.858131
117.056519	89.995392
120.044472	2541.972168
120.05864	16.365759
121.028061	623.851685
121.041885	87.283707
198.091141	305.973419
199.086731	38.255848
214.04895	115.298569
260.052246	1652.166626
338.092926	37.179779
338.101715	402.304749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216663
PEPMASS=371.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nestoron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O
INCHI=InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3
INCHIAUX=CKFBRGLGTWAVLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216663
SCANS=5180
43.017899	1609.122192
43.023182	221.920227
43.492481	16.444765
55.017258	97.560417
55.054592	153.593918
57.033302	100.41375
67.054482	729.456299
69.070572	334.261627
77.037956	109.759781
79.054291	1435.872803
80.726295	12.621769
81.033249	115.930061
81.070137	1439.929443
81.076622	69.876686
83.048988	1791.305786
91.054085	1294.499756
93.069351	515.217102
95.085197	985.607971
96.052742	69.245872
97.064781	208.230835
105.070114	1211.924316
105.081787	70.98481
107.048553	739.26532
107.085922	1458.339355
109.064926	4262.874512
109.100273	317.798309
111.080803	243.194641
115.055275	191.14978
117.070152	821.600525
119.085503	1032.403442
123.080414	673.348328
128.063004	573.861023
129.069443	679.874939
131.085358	1165.813965
133.064072	270.884949
133.101974	451.197144
135.079605	184.796967
141.071426	376.830139
143.085007	1865.429077
145.100662	804.920288
147.080902	487.868469
147.116974	326.134308
149.096405	579.526489
155.083176	91.290039
157.062668	226.079422
157.099716	1054.853516
159.080826	838.535706
159.117264	1283.671753
159.129501	72.712166
159.919296	27.675528
161.097183	552.517822
161.131927	1027.985107
167.084579	188.1819
169.102936	135.51651
171.117203	587.667603
173.094681	93.976616
173.13324	245.999664
175.112793	237.040192
179.085602	38.813869
179.106613	103.004906
180.088104	80.183273
182.070526	105.840424
183.117615	359.036224
185.09726	121.254868
189.12265	105.622078
193.100525	167.279999
193.106995	79.308128
195.117935	648.884644
199.111221	297.529694
199.148285	161.809906
201.125351	273.954803
203.141342	276.27359
210.136688	57.430656
211.146927	551.919373
223.148788	258.920319
225.162872	226.241028
227.178925	110.757637
235.149002	663.28009
239.142853	179.238861
241.155533	131.143555
249.162781	60.5868
251.178589	395.760956
253.158325	2009.300415
267.173889	132.438141
269.190399	1778.408447
287.202637	301.765594
311.201172	313.987244
329.210938	266.486938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216664
PEPMASS=412.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lintitript [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
INCHI=InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
INCHIAUX=ILNRQFBVVQUOLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216664
SCANS=5181
43.030937	148.0
43.039181	82.0
59.38501	101.0
69.334023	107.0
85.969276	104.0
89.037994	499.448975
91.054779	905.0
91.422295	28.0
92.111382	13.0
114.948051	57.0
116.0495	1576.0
116.06041	77.0
118.065132	8177.0
118.080925	97.0
118.280693	35.0
119.090012	91.0
119.412453	53.0
120.081017	109.0
123.021172	101.0
123.082146	71.0
125.0149	161.0
128.04567	250.0
128.050293	339.0
130.06459	375.0
130.069962	100.0
133.009598	1148.0
134.018112	4443.0
134.796158	85.0
134.931137	43.0
135.150146	17.0
135.374817	26.0
136.009659	59.0
137.140305	28.0
138.01535	112.0
139.469421	114.0
142.053894	93.0
144.044525	3294.609131
146.010223	40.0
146.060547	623.0
148.023087	81.0
149.031128	191.0
150.01088	126.0
150.635162	22.0
151.015152	13.0
151.27388	48.0
153.034897	104.0
154.023499	93.0
156.047516	62.0
156.986725	92.0
158.061035	107.0
161.016434	247.860245
168.591385	92.0
168.985992	1286.836304
169.007645	52.0
169.17717	47.0
169.661667	50.0
171.209717	89.0
173.933136	32.0
174.024292	90.0
174.030502	117.0
174.038788	26.0
174.045013	85.0
174.054916	28453.0
174.068985	351.0
175.006363	200.0
175.178162	26.0
175.263397	15.0
175.269638	22.0
175.433945	52.0
175.604568	63.0
175.662842	21.0
175.719055	34.0
176.03981	680.0
176.12944	31.0
176.861816	32.0
182.317169	48.0
182.60994	66.0
183.981445	169.0
183.992462	138.476685
183.998459	268.523315
186.01297	119.0
200.779587	80.0
201.006653	128.0
202.014389	110.0
202.021088	83.0
202.049759	1957.194336
202.977661	39.0
203.069412	94.0
203.123138	21.0
209.976242	155.0
211.009232	12098.666992
211.02858	88.0
212.111435	26.0
212.736343	74.0
213.006454	2631.516846
213.158066	21.0
214.69487	40.0
216.165604	42.0
222.564804	28.0
223.010361	893.87384
225.003448	312.175079
236.988403	12384.87793
237.002548	126.0
237.009811	63.0
237.900452	45.0
238.003433	251.418365
238.455521	22.0
238.494324	24.0
238.984451	1574.725708
239.108368	14.0
241.274734	13.0
295.207153	83.0
366.048309	312.635132
368.02652	71.0
368.039398	168.0
369.561737	107.0
426.656067	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216665
PEPMASS=438.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ppardelta agonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)O)ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)c1
INCHI=InChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28)
INCHIAUX=XJHXZGHPCAKRFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216665
SCANS=5182
91.055176	81.453133
102.047112	466.172485
139.022766	83.822449
151.034698	3753.686035
171.041397	3247.900879
173.032547	188.8479
240.073944	11775.458008
240.088058	52.218666
240.097549	51.739025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216666
PEPMASS=532.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-8062 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(COc2ccc(-c3cc4c(cc3)c(C(=O)O)ccc4)cc2)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
INCHIAUX=TUOXXRMLFZBSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216666
SCANS=5183
37.004879	110.014549
37.550991	10.500455
39.023701	149.520462
41.040211	237.914551
43.019089	103.500458
43.054714	1009.150452
46.064724	109.475906
55.018143	1881.904419
69.069016	134.073639
83.049965	278.538635
97.065437	109.983635
149.016922	139.035461
164.023407	224.977859
170.977478	182.907272
171.971375	2871.791992
172.954926	177.97818
172.967163	155.000916
173.967804	761.527344
174.951645	128.03273
178.006409	578.895447
182.981384	201.937134
190.078079	69.983635
191.048065	558.222534
197.987167	1727.380981
199.983826	653.828186
202.077286	133.529541
205.06398	108.523186
206.071335	457.132721
208.066177	108.496819
216.057541	274.018188
220.111343	112.514999
225.982086	1476.551758
226.018402	496.439545
227.978424	630.055481
228.014648	137.897278
234.068375	1953.708862
236.063934	314.700562
240.033859	234.38826
252.032318	179.369537
252.042343	123.994545
254.014664	267.824554
254.03064	140.931824
256.007446	96.490456
263.070251	3957.131836
263.09201	216.351364
268.029449	1800.323853
270.025024	615.339417
426.086914	38.024544
444.05426	769.525024
446.052612	504.692291
462.066315	1680.535034
464.063934	855.017578
466.324493	12.997272
532.10791	690.334412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216667
PEPMASS=389.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimethobenzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216667
SCANS=5184
21.079109	93.387611
42.034306	730.772827
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44.05764	102.585175
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70.065353	2248.30835
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166.122696	1138.659302
167.057922	21.947863
167.070312	214.331696
195.064926	2663.466309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216668
PEPMASS=514.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avoralstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC
INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216668
SCANS=5185
43.029495	36.280659
53.038715	268.22464
55.054317	4872.959473
55.063202	90.973061
92.049026	179.756683
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102.034248	44.816689
119.060616	8039.909668
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120.044632	162.962646
136.086868	11359.620117
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137.073105	127.667923
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154.065735	66.461647
170.072769	49.594879
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196.073151	13.056632
236.07048	992.68988
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238.08754	104.571587
254.080536	483.752533
263.081604	276.858948
264.066254	1496.332397
281.093689	1130.681885
282.075806	242.83725
293.094452	117.382858
317.130829	62.221203
335.134583	37.130363
335.140076	739.293335
338.093445	81.965935
340.107513	26.484638
354.067108	35.69239
354.123718	19501.673828
354.138519	100.150261
354.146057	99.525673
355.019836	11.417395
355.116547	194.704391
355.560608	49.879025
356.593018	26.914688
371.15155	223.294235
381.135345	547.323425
382.119873	1979.139648
383.127502	338.235107
385.131744	116.758102
398.159546	130.975952
399.14566	4404.163086
400.129639	689.667664
411.14801	282.503113
411.195007	36.870808
416.171814	200.641052
435.179169	556.38385
435.185303	78.086113
436.192261	35.558487
437.170227	83.510345
452.215302	65.852882
453.193542	2380.963135
454.186707	17.056309
470.218903	1161.539551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216669
PEPMASS=536.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avoralstat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC
INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216669
SCANS=5186
357.121002	355.78595
474.189941	31.417116
492.199738	196.210052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216670
PEPMASS=417.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216670
SCANS=5187
91.054741	45.530594
94.042366	44.529011
103.054749	68.178902
119.035576	714.643921
119.048882	15.442853
132.079254	21.821602
136.061646	4280.822266
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231.072021	63.665638
264.05838	56.228054
266.035675	97.691246
267.04364	2975.495605
282.067932	4550.754395
282.081451	43.227036
282.09317	14.994327
283.06604	13.112537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216671
PEPMASS=615.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lifitegrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3CN(C(=O)c4ccc5ccoc5c4)CCc3c2Cl)C(=O)O)c1
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INCHIAUX=JFOZKMSJYSPYLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216671
SCANS=5188
107.049728	117.0
117.037056	78.0
145.027451	2912.257324
146.255142	18.0
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178.364685	80.0
181.032196	101.0
201.690842	11.0
227.61676	11.0
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372.015198	499.895691
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383.012146	84.0
528.258972	11.0
558.27417	11.0
617.107971	60.0
697.30426	11.0
698.449402	11.0
878.327454	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216672
PEPMASS=563.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPI-493 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
INCHI=InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)
INCHIAUX=XYFFWTYOFPSZRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216672
SCANS=5189
39.023235	122.0
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105.069443	588.400391
107.048103	116.0
107.085968	389.399994
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129.068817	91.0
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133.102051	87.0
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142.080109	86.0
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147.079193	337.165894
148.036469	112.0
149.091263	90.0
151.050552	296.230774
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158.116333	80.0
159.115692	1938.123047
160.076385	195.0
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161.056702	69.0
161.094574	161.0
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171.115189	158.0
172.088425	976.147522
175.065933	79.0
176.058578	70.0
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185.095154	134.0
187.085541	126.0
187.111115	1347.067505
188.055649	106.0
190.087753	248.383728
193.08783	94.0
195.10965	95.0
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203.105225	87.0
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210.101013	82.0
216.137909	122.0
226.086243	73.0
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240.102722	86.0
240.139221	73.0
241.089355	79.0
243.077499	171.0
245.107819	79.0
255.117371	103.0
257.143311	106.0
259.109009	71.0
261.08728	70.0
266.090149	80.0
267.136475	78.0
269.101288	113.0
269.155396	111.0
274.094208	83.0
284.095947	134.0
285.125488	126.0
287.135132	85.0
291.119629	124.0
293.127563	83.0
295.115417	112.0
301.13562	97.0
321.12384	91.0
325.203674	118.0
327.129639	128.0
327.138184	108.0
329.138245	131.0
329.14679	73.0
344.188843	68.0
345.143707	2020.799561
353.142181	67.0
377.227844	137.0
388.168671	73.0
394.229248	137.0
403.185791	83.0
403.207855	99.0
421.212402	278.661957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216673
PEPMASS=568.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPI-493 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
INCHI=InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)
INCHIAUX=XYFFWTYOFPSZRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216673
SCANS=5190
55.056953	43.059296
67.054001	34.310005
69.034248	37.229973
84.004997	30.264116
91.053673	52.29311
93.069679	61.693436
96.044479	60.635342
105.068863	112.493721
107.086678	73.967934
109.06366	46.667171
117.073212	41.799915
121.064499	27.605995
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125.096939	83.397865
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144.092102	103.19223
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162.053955	44.057308
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187.11087	123.636963
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231.075714	41.874741
271.116119	35.279167
284.16095	17.550463
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368.130951	46.513725
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386.20932	33.712475
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427.183746	108.131714
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475.221344	364.43689
475.239044	35.990108
477.235168	137.679993
477.245911	95.545815
507.2453	984.154602
507.271637	17.99918
524.2724	193.714584
568.258789	63.255283
568.272888	48.767242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216674
PEPMASS=368.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Riodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
INCHI=InChI=1S/C18H19F2NO5/c1-9-13(16(22)24-3)15(14(10(2)21-9)17(23)25-4)11-7-5-6-8-12(11)26-18(19)20/h5-8,15,18,21H,1-4H3
INCHIAUX=AZVFIZVKGSPGPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216674
SCANS=5191
58.960949	229.0
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63.024078	110.0
99.044456	79.0
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106.025185	57.0
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121.058846	77.0
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152.338196	11.0
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268.094849	72.0
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336.130341	67.0
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368.116913	89.0
668.054993	11.0
700.044189	11.0
1178.278198	11.0
1209.055542	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216675
PEPMASS=383.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RITOLUKAST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F
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INCHIAUX=GOHUJGMYCZDYDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216675
SCANS=5192
30.197823	109.0
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299.100403	58.0
383.067627	5331.623047
383.081635	151.317596
385.040405	52.0
1261.833618	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216676
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,20-Dioxopregn-4-en-17-yl acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VTHUYJIXSMGYOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216676
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187.146667	190.105743
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235.144974	61.940147
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252.181534	150.527237
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255.174988	109.647385
269.19162	482.79184
270.196075	614.466553
271.206146	1082.997559
289.216705	308.168945
295.208099	352.502899
313.216736	393.108521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216677
PEPMASS=511.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A-85783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)n1cc(C(=O)c2c3CSC(c4cnccc4)n3cc2)c2c1cc(-c1ccc(F)cc1)cc2
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216677
SCANS=5194
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331.121643	149.700851
343.088135	1626.917114
361.094482	75.858887
388.14679	464.412048
511.160278	1276.197021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216678
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWUXBMIQPBEWFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216678
SCANS=5195
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197.097076	181.910583
257.189362	223.651108
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335.144226	352.924713
428.278931	30.422737
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455.204834	403.610229
467.1763	128.552048
467.204712	1183.805664
480.20462	195.374329
481.220612	820.754211
493.219513	888.218872
507.235077	72.863129
589.310364	1261.312866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216679
PEPMASS=450.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=100277-62-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGLXNWGVKZBOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216679
SCANS=5196
44.051895	123.506287
56.050034	462.551025
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148.022018	200.194672
148.992203	64.244843
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152.142883	981.836914
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160.022339	69.209251
162.037231	4161.924805
162.054062	218.599045
162.129395	43.745018
164.015839	103.24292
164.03212	245.31572
164.053635	376.23999
164.144485	116.46801
169.169739	3282.258057
170.153946	4479.26123
170.180222	135.226028
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176.0504	112.291115
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180.049606	50.124107
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182.027222	219.030945
182.154526	33.606674
183.186462	226.470474
190.033249	354.513489
194.026489	2693.86377
194.0448	81.200005
195.023087	38.581264
195.185745	324.674438
197.202209	286.229889
207.186844	110.150749
208.042816	5940.590332
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210.037003	173.08374
215.174896	9507.512695
227.171875	241.636047
236.037827	3652.00293
237.112259	38.589642
239.175507	99.254738
303.192383	31.382233
358.19516	86.586395
404.201141	3544.313477
423.217804	74.338783
450.205597	6165.70752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216680
PEPMASS=584.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brigatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1
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INCHIAUX=AILRADAXUVEEIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216680
SCANS=5197
223.093399	42.022003
261.08963	72.641342
297.119354	61.361595
452.137848	112.020485
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456.135406	779.683594
458.123383	128.910629
484.16629	4000.617188
584.267761	1536.988892
586.266052	1070.779175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216681
PEPMASS=316.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAMAQUINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ncccc2cc(OC)c1
INCHI=InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3
INCHIAUX=QTQWMSOQOSJFBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216681
SCANS=5198
37.009151	60.598434
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241.133041	1850.067871
241.15596	26.564854
243.149216	5250.70166
243.171432	13.1429
244.154221	187.490372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216682
PEPMASS=412.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-0450 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1
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INCHIAUX=GMUZQONFKJHOEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216682
SCANS=5199
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367.078674	392.714661
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412.0979	9837.305664
414.094849	3266.989746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216683
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
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INCHIAUX=VZVNFRFMDNFPOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216683
SCANS=5200
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606.152161	256.493591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216684
PEPMASS=338.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-6169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
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INCHIAUX=LVEDGSIMCSQNNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216684
SCANS=5201
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260.052795	1677.413208
338.100311	430.241058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216685
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lintitript [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
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INCHIAUX=ILNRQFBVVQUOLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216685
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216686
PEPMASS=438.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ppardelta agonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)O)ccc(SCc2nn(-c3ccc(C(F)(F)F)cc3)nc2C)c1
INCHI=InChI=1S/C20H18F3N3O3S/c1-12-9-16(7-8-18(12)29-10-19(27)28)30-11-17-13(2)24-26(25-17)15-5-3-14(4-6-15)20(21,22)23/h3-9H,10-11H2,1-2H3,(H,27,28)
INCHIAUX=XJHXZGHPCAKRFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216686
SCANS=5203
43.090855	32.0
66.73999	11.0
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102.047318	1071.0
102.798302	44.0
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123.04071	75.0
123.077301	110.0
131.048599	93.0
132.105942	11.0
137.884827	137.0
145.025543	120.0
147.022125	109.0
151.035446	4545.992676
151.043915	245.746933
151.054306	87.0
151.794525	12.0
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152.032639	114.0
152.121735	44.0
152.379471	23.0
152.69371	46.0
165.036148	85.0
166.04248	66.0
166.921982	13.0
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171.041626	5174.141602
173.036087	92.0
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199.046219	30.0
199.052856	98.0
200.066818	22.0
211.042877	395.0
211.60495	32.0
212.737381	38.0
229.070343	93.0
240.033295	112.0
240.07428	19127.859375
240.181747	11.0
240.661499	27.0
240.802841	54.0
240.905212	29.0
241.014725	47.0
241.095383	82.0
241.114365	46.0
241.175873	26.0
241.288086	14.0
241.358841	28.0
241.717651	13.0
241.979004	29.0
242.071854	107.0
242.218491	32.0
242.252716	29.0
242.321167	37.0
242.922989	29.0
244.95163	58.0
245.2836	47.0
247.178818	29.0
279.155243	97.0
346.115997	97.0
377.229309	90.0
437.213959	72.0
447.231201	115.0
451.189148	77.0
507.146271	11.0
564.98761	11.0
883.284912	11.0
916.718201	11.0
1041.745728	11.0
1162.093384	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216687
PEPMASS=532.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-8062 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(COc2ccc(-c3cc4c(cc3)c(C(=O)O)ccc4)cc2)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-21-12-9-18(10-13-21)19-11-14-22-20(15-19)5-3-6-23(22)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
INCHIAUX=TUOXXRMLFZBSTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216687
SCANS=5204
41.040604	467.947784
43.018719	237.140945
43.055946	782.133423
53.040268	105.843857
55.018715	1855.450928
67.052231	120.769806
69.072624	107.469864
71.049477	148.398682
83.049171	421.678223
93.035172	84.060272
97.065308	444.905548
136.007126	139.649261
142.077728	87.095871
149.015106	75.397247
163.02063	88.420494
164.026215	478.636902
164.036896	97.952065
170.975052	205.624573
171.100464	98.445183
171.971054	3615.12207
172.956116	180.013779
173.967896	1130.372437
178.004013	602.866455
180.002243	143.264359
182.976257	519.916443
189.065994	99.530136
191.048737	122.095871
197.987503	3859.836426
199.982773	789.364929
203.083344	157.254868
204.058746	103.132889
206.058167	92.361656
206.073364	849.598816
215.047073	43.278126
216.057037	510.950623
218.037598	158.734222
219.044937	426.100159
219.116241	84.987656
225.981339	2042.134521
226.018021	705.652771
227.979065	565.757996
228.016205	167.289032
229.065582	85.650688
234.052368	134.134323
234.068069	2913.01709
236.065445	440.624573
240.030212	226.061707
240.035202	208.769806
252.034348	727.706421
254.013657	628.9422
256.018524	196.405289
263.07074	6656.820312
263.094299	109.420494
268.029297	2421.621094
270.025818	809.578857
270.045105	90.037025
270.39743	14.180826
343.130951	116.242531
343.69928	18.927383
444.05484	1502.826294
446.039429	149.652908
462.066467	2566.763184
464.061005	1226.599121
532.107483	1306.959106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216688
PEPMASS=389.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimethobenzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216688
SCANS=5205
20.220964	121.0
21.342665	137.0
21.538267	131.0
27.093142	90.0
27.215897	91.0
32.471642	11.0
32.604225	11.0
34.597675	92.0
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38.43129	132.0
40.962116	135.0
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44.050995	2446.0
44.055656	234.0
45.038181	94.0
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69.065567	117.0
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70.069763	215.534698
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72.081535	49181.0
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83.351387	56.0
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111.079636	313.0
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124.051949	281.0
133.064987	823.0
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138.069321	91.0
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139.076096	374.0
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166.122162	1652.0
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180.009567	11.0
195.064972	3582.949463
195.132523	30.0
195.172012	72.0
196.019882	12.0
196.085861	38.0
196.215637	49.0
280.695099	11.0
388.724304	11.0
455.117615	11.0
584.597412	11.0
695.710754	11.0
868.189026	11.0
894.664124	105.0
959.606995	115.0
977.398376	11.0
1062.87915	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216689
PEPMASS=331.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy-14802 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
INCHIAUX=ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216689
SCANS=5206
20.307915	11.0
84.06411	11.0
167.73465	11.0
217.077454	11.0
348.325592	11.0
460.143951	11.0
469.503143	11.0
655.496094	11.0
965.259033	20.0
1004.829895	11.0
1218.925293	11.0
1263.634033	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216690
PEPMASS=349.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy-14802 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
INCHIAUX=ZXUYYZPJUGQHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216690
SCANS=5207
42.03532	180.569168
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53.03994	902.686157
56.050632	248.616119
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82.06546	1122.359497
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91.053169	110.474365
96.043579	69.51902
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97.020111	3241.887695
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101.037834	344.858276
101.058861	50.845242
103.054054	686.085876
106.043625	56.282108
107.617348	43.394295
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113.051331	874.663452
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123.060143	1409.117554
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133.044662	1665.040039
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149.076233	56138.332031
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150.03833	109.423111
150.046448	114.534019
150.054581	39.683918
150.218903	40.315655
150.371323	10.502831
150.931992	18.08165
151.053802	1093.850098
152.06868	39.270733
154.077713	215.738785
155.059067	315.231781
163.090378	80.283485
164.062088	718.199585
164.087463	169.710724
165.070465	215.266571
166.077316	8978.118164
166.087921	140.231964
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168.09259	2210.033691
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221.121002	165.612518
288.131592	477.425598
331.173676	16819.166016
332.488647	10.721375
349.185059	278.29541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216691
PEPMASS=536.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avoralstat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC
INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216691
SCANS=5208
303.078827	59.345295
357.119598	420.086609
492.201904	351.892517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216692
PEPMASS=514.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avoralstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC
INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216692
SCANS=5209
39.02454	113.381172
53.039524	144.186737
55.054951	5661.853027
65.039886	123.730911
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119.059906	7297.294434
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198.093628	86.609581
236.070663	1209.748901
254.08165	347.799713
263.079773	79.710403
264.066101	1354.293335
281.091553	1405.823975
281.103424	52.169262
282.076813	110.457024
317.126709	146.341721
335.138824	934.125977
335.148621	53.165619
336.15033	42.073013
354.010101	40.83786
354.123932	20781.458984
354.155365	28.227457
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355.113647	191.093796
355.144653	56.041275
355.37616	18.439434
356.141632	12.445677
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356.522186	15.865437
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371.148712	305.361847
381.13559	300.016327
382.119049	1393.877808
398.160461	58.614689
399.123169	23.860479
399.145142	5032.827148
400.129395	764.426208
400.168701	66.400711
408.181305	35.973351
411.145996	519.308289
417.170135	82.267181
435.18222	612.707092
436.166809	110.764877
436.177185	60.755356
452.204224	46.285973
453.192047	2963.14917
453.213562	87.372955
455.188904	48.726849
470.21759	978.608887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216693
PEPMASS=417.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216693
SCANS=5210
109.051628	114.0
117.032326	91.0
119.03289	150.0
136.061188	1580.0
161.328552	122.0
217.091324	62.0
233.114853	119.0
247.089935	84.0
267.044952	654.0
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270.185699	47.0
282.060516	246.820862
282.068909	1016.793091
318.451324	11.0
346.931702	11.0
360.972473	11.0
1282.867798	11.0
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216695
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216696
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=XEYBRNLFEZDVAW-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016216696
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216697
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016216697
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216698
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SPECTRUMID=CCMSLIB00016216698
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=VTHUYJIXSMGYOQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216699
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016216700
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3c4ccc(O)cc4CC(CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)C3C1CCC2O
INCHI=InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3
INCHIAUX=VWUXBMIQPBEWFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216701
SCANS=5218
55.055767	201.2715
57.070545	50.925777
67.055275	534.777771
69.070274	678.27771
79.0541	253.350662
81.069794	1051.986572
83.085999	594.989502
91.054359	115.155579
93.069977	498.065308
95.085724	1841.952148
97.100693	94.507797
105.069168	174.117081
107.049011	1228.03833
107.085548	439.080841
109.100975	1274.827026
109.109749	67.518761
111.115845	105.262428
115.054573	86.325829
120.09185	48.895855
121.065453	275.454315
121.101807	462.636017
123.117081	256.317535
124.088455	96.779213
131.084	147.613831
133.064514	2275.68457
133.077103	62.155148
133.101669	161.013458
135.116241	513.075195
141.032776	99.704765
141.069595	183.225311
144.055237	52.195911
145.064026	1670.168335
145.101562	362.220154
147.080078	1559.362183
147.116531	99.482468
149.133209	63.999119
151.147827	85.487312
157.064438	2434.095947
158.075378	80.151192
159.08046	3887.540039
159.0896	105.401894
159.117142	126.832672
161.09584	444.52121
171.080338	1937.888672
171.112228	40.863453
173.095779	787.322876
173.129532	42.717686
175.111191	137.913254
183.079483	151.439407
185.095474	687.659424
187.115982	100.37571
197.09584	177.805359
199.108688	94.666
201.128098	139.416901
211.020432	148.940704
213.126404	189.584198
239.144333	51.379787
241.159531	179.357635
257.189178	398.098114
267.17337	110.196838
269.190002	93.748291
271.204468	162.779495
283.204651	445.243134
307.172699	136.378479
319.171051	77.497566
321.131561	59.308449
329.155396	49.393681
332.185181	50.044319
333.189178	143.167145
335.144989	459.087524
379.300873	657.568848
380.312958	102.24826
388.180817	63.504623
393.255646	18.129566
428.276886	299.930481
429.28299	588.363403
431.2724	36.782276
439.170166	58.274025
441.187103	199.342651
441.204895	96.625092
443.247742	44.380314
447.277344	24.229357
453.189453	58.737385
454.193909	106.852608
455.20401	361.019989
457.257996	176.034393
467.204742	1961.868164
469.186707	28.706583
479.181519	74.365524
479.205353	419.259521
481.219696	751.403015
481.256073	161.604706
483.268188	97.684662
493.219116	1396.195679
493.245056	94.335556
495.210999	117.476097
507.236481	206.085922
549.365417	19.827608
589.304993	108.945717
589.312805	1564.033691
589.344055	18.75551
592.093079	13.533602
605.410889	28.462818
609.382324	21.353312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216702
PEPMASS=389.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimethobenzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC
INCHI=InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
INCHIAUX=FEZBIKUBAYAZIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216702
SCANS=5219
44.050385	210.409088
58.061672	107.476929
61.889484	60.843132
70.065849	417.163208
72.081184	7178.189941
133.06395	114.483086
166.124496	232.753754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216703
PEPMASS=514.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avoralstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2c(C(=O)O)nc(C(=O)NCC3CC3)cc2)cc1OC
INCHI=InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
INCHIAUX=TUWMKPVJGGWGNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216703
SCANS=5220
119.060448	473.220337
136.08638	289.206238
238.085175	110.196335
354.121796	740.630371
411.159576	85.541878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216704
PEPMASS=417.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216704
SCANS=5221
119.035133	48.780109
136.062347	828.072998
267.045044	326.690643
267.053436	45.408073
269.041107	53.306042
282.068848	632.609436
282.085175	49.118568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216705
PEPMASS=412.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-0450 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CC=C(C(N)=O)CC2)c2cccc(-c3c(Cl)cc(Cl)cc3)c2n1
INCHI=InChI=1S/C22H19Cl2N3O/c1-13-11-20(27-9-7-14(8-10-27)22(25)28)18-4-2-3-17(21(18)26-13)16-6-5-15(23)12-19(16)24/h2-7,11-12H,8-10H2,1H3,(H2,25,28)
INCHIAUX=GMUZQONFKJHOEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216705
SCANS=5222
315.045044	1749.039795
317.040161	692.662231
412.09845	428.052673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216706
PEPMASS=383.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RITOLUKAST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(Nc1cc(OCc2nc3ccccc3cc2)ccc1)C(F)(F)F
INCHI=InChI=1S/C17H13F3N2O3S/c18-17(19,20)26(23,24)22-13-5-3-6-15(10-13)25-11-14-9-8-12-4-1-2-7-16(12)21-14/h1-10,22H,11H2
INCHIAUX=GOHUJGMYCZDYDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216706
SCANS=5223
77.734283	11.0
87.758949	25.0
115.053802	705.0
126.502411	11.0
127.862709	11.0
128.049255	165.0
130.064194	184.0
140.049637	129.0
142.064987	2688.290039
143.072754	5739.130371
143.735153	36.0
144.553513	28.0
147.575363	47.0
152.527298	11.0
178.223312	11.0
218.092621	11.0
229.044647	111.0
232.104446	112.0
235.088211	85.0
249.100861	183.0
249.109055	66.0
250.111389	296.0
250.792572	38.0
252.49176	11.0
361.157898	54.0
383.06842	289.804993
384.835876	46.0
386.069305	82.0
394.923828	11.0
406.02478	11.0
477.493713	11.0
486.416992	11.0
499.795288	11.0
510.824493	11.0
804.046631	11.0
833.998474	11.0
931.084839	11.0
1230.183838	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216707
PEPMASS=353.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prostaglandin E2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)
INCHIAUX=XEYBRNLFEZDVAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216707
SCANS=5224
43.021011	47.732597
109.100471	134.864838
143.086243	39.148342
353.232025	121.524857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216708
PEPMASS=361.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ILOPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21
INCHI=InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)
INCHIAUX=HIFJCPQKFCZDDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216708
SCANS=5225
83.084618	124.872772
107.087799	91.318069
180.090088	10.468193
305.213104	91.366516
361.235199	309.152771
363.252106	104.600479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216709
PEPMASS=347.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vatalanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216709
SCANS=5226
39.023315	299.148407
52.018169	118.677574
65.038498	5244.111328
65.046616	92.944695
80.049629	319.711304
89.037445	90.734909
90.033318	263.915009
90.046349	141.385849
92.049278	8010.588379
92.061142	119.882294
94.064507	461.189484
98.999695	1276.880249
100.998413	150.262054
110.999268	513.85437
111.003036	199.449539
117.056419	106.001015
118.054405	182.771683
126.010536	1281.244019
126.018951	109.821915
127.01799	5217.092773
129.014374	405.902344
129.04512	1808.644653
132.068344	118.324455
139.004959	429.764587
140.026367	89.353119
165.069702	197.88736
166.06456	273.091064
192.068817	65.468796
192.082138	207.353119
219.079376	202.793259
220.088531	705.721741
227.05397	83.763573
228.045761	328.144501
233.094315	75.529175
239.034958	287.416534
240.055466	89.678589
241.051758	71.029678
242.057159	31.235413
254.048859	1254.005005
269.072479	156.914001
271.291992	27.204718
283.119934	93.500504
294.104584	130.619232
295.112701	92.236427
311.128296	2448.091309
311.149139	69.323441
312.121094	102.763573
320.094177	161.268143
330.080658	218.106995
347.060638	61.292744
347.090881	179.994934
347.106171	32995.03125
347.127777	125.031708
348.142456	66.353119
348.152527	34.704212
348.388947	30.529173
348.789093	35.500507
348.918304	40.675545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216710
PEPMASS=472.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160738 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C20H30N3O8P/c1-12(2)7-17(23-32(29,30)31-11-14(25)10-24)19(26)22-18(20(27)28)8-13-9-21-16-6-4-3-5-15(13)16/h3-6,9,12,14,17-18,21,24-25H,7-8,10-11H2,1-2H3,(H,22,26)(H,27,28)(H2,23,29,30)
INCHIAUX=NVKKRUMKAMQREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216710
SCANS=5227
86.096123	1531.700317
113.107948	139.296555
118.066788	80.692245
132.080368	397.946899
141.102005	369.322174
146.058975	396.345093
159.092819	1536.398193
188.071228	915.072266
205.097565	281.338135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216711
PEPMASS=483.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1
INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216711
SCANS=5228
55.054218	2046.487915
70.064018	163.956207
88.075348	269.620667
114.091743	159.260544
144.079926	99.101791
188.141495	42.736702
209.069229	204.975479
214.120102	39.812412
312.111938	39.881744
324.115356	92.80909
325.119934	183.511444
326.121918	37.078323
326.130157	104.143257
327.128326	63.979847
327.1362	316.348175
338.12207	35.422401
339.136902	182.360992
340.145172	323.71875
342.149323	181.119644
342.160095	1129.197632
342.210236	23.382648
343.174988	88.033669
352.146057	311.892639
353.151611	493.475037
354.161682	544.080627
355.169708	26.413065
366.164581	141.934296
367.161072	102.149734
368.175568	1099.601318
368.188751	40.576977
381.183594	5077.837891
396.207367	40661.867188
396.230377	273.758362
396.350433	38.227295
396.793579	24.719431
397.244873	17.288849
397.421204	24.728146
397.52063	31.781511
397.646912	22.32963
397.695526	13.793812
397.923798	12.588497
398.082123	27.119249
398.17038	10.361677
398.3992	11.460528
398.785278	17.034739
398.837738	10.900705
398.908936	18.667023
399.853912	15.84666
483.275391	432.045288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216712
PEPMASS=529.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPI-549 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)
INCHIAUX=XUMALORDVCFWKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216712
SCANS=5229
109.0392	36.223118
134.058838	37.77227
161.04567	1582.372314
162.040848	34.798691
179.057159	90.039589
276.114075	92.679352
326.120026	21.382317
326.128754	734.172607
326.143707	29.807354
327.136536	108.22168
327.160461	20.919044
337.116913	31.370514
337.122162	464.553253
352.145111	301.569763
353.150299	25.51837
369.168549	133.830475
369.175079	45.522652
395.145599	31.882452
512.176453	21.758678
529.209717	2298.412354
529.236145	46.095951
530.116089	13.002848
558.954102	14.016164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216713
PEPMASS=286.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flunoxaprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2
INCHI=InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
INCHIAUX=ARPYQKTVRGFPIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216713
SCANS=5230
51.022541	27.063601
65.038963	198.0728
66.048668	79.3134
77.039047	256.475372
79.053749	26.944687
81.033302	98.967964
91.05442	1886.217896
91.061005	51.332115
93.070892	160.679886
94.040894	164.614899
95.028725	58.697365
105.032982	314.516876
109.027679	238.12355
119.049431	714.375
121.031509	53.346165
122.033623	48.638229
122.039368	404.180939
123.024757	342.720032
133.029465	59.80365
149.022949	44.881218
213.05838	463.463379
227.074509	69.070328
240.081619	2797.33252
240.099854	91.150856
240.110275	35.90514
254.06105	273.822449
254.080612	22.491596
268.079437	59.347961
271.056458	53.573978
271.063843	839.705566
286.087341	8557.850586
286.104309	57.197327
286.112183	22.949053
286.117828	10.791217
287.030121	16.666668
287.101746	25.32066
287.111938	13.540471
287.398163	27.137659
287.453247	11.76418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216714
PEPMASS=467.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3
INCHIAUX=CBGUOGMQLZIXBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216714
SCANS=5231
48.983932	199.595505
57.033218	729.656433
67.053818	483.684357
81.069702	341.95639
93.010513	477.565186
93.070648	1590.479614
105.072304	778.743652
107.085579	1255.838867
109.100441	629.141296
119.086205	1202.523315
121.064743	4034.570068
121.101242	1075.036499
131.085632	740.72113
133.065857	78.04052
144.092026	282.544067
147.080017	4876.0
155.083694	216.46611
159.080383	2102.814941
161.0952	927.006409
171.079285	2067.559326
173.054031	168.067062
185.095657	1264.434448
187.074921	1136.960083
278.15509	43.900238
278.165771	2671.170166
291.172333	265.091248
337.14444	117.854271
355.146606	518.783447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216715
PEPMASS=357.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(=O)c2c(nc(C34CC5CC(CC3C5)C4)[nH]2)n(CCC)c1=O
INCHI=InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
INCHIAUX=PJBFVWGQFLYWCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216715
SCANS=5232
41.039104	341.019592
43.042004	82.573921
43.054287	184.969025
55.029259	186.179413
55.054352	153.651047
56.049122	175.362976
58.065128	2258.004395
67.043388	75.536003
67.054314	468.702698
68.049591	336.971924
69.045883	68.346138
69.06823	91.657005
70.064934	193.614883
77.038704	475.329071
79.054161	2691.865723
80.049713	1106.306641
80.055374	64.087044
81.07	509.973663
82.052635	198.86235
82.065079	73.50724
83.059479	156.086197
84.042603	65.39122
91.05452	521.79126
93.069984	2243.400146
95.060539	155.012848
95.085419	172.586914
97.038834	228.117401
97.075912	779.100891
105.046982	83.78981
105.069611	376.424072
106.064468	166.711273
107.060539	808.294983
107.085632	440.26236
110.034157	252.334991
118.064339	166.545166
119.084915	201.963486
120.056122	210.875977
121.041321	96.723907
121.065674	85.275635
121.101105	1599.030884
122.034187	128.174088
122.070778	68.495941
123.055206	79.648407
125.070778	398.652405
131.085022	382.708923
133.101013	353.302643
134.071854	159.647461
135.053574	245.164719
135.058823	97.097054
136.01326	87.276344
136.050842	289.670013
143.058792	148.069672
147.090652	138.598602
148.049454	228.092621
148.11174	3410.45459
150.06691	732.030823
152.084106	229.37793
153.040726	222.272827
158.095749	113.738853
160.111069	291.438873
161.096573	185.630447
162.0672	165.154282
163.073639	64.459198
163.0858	63.457355
163.109375	94.421936
164.119232	143.811096
168.076141	80.81205
170.092987	53.310883
173.07048	71.761253
174.10202	148.939682
185.108017	71.903664
202.132034	195.895782
213.1008	56.003384
215.115753	346.559174
230.128265	9884.755859
237.134384	129.208832
244.18158	595.799622
244.188522	58.20089
245.185226	51.326969
254.163193	592.938904
255.149109	1042.516235
255.169022	146.182983
256.107269	2418.458984
272.163818	98.376259
272.175934	14812.852539
272.200226	62.553616
273.134735	8135.94043
273.159637	84.217659
273.167389	86.823029
274.117126	378.03067
315.156403	65.70797
315.181702	34886.34375
315.19574	132.11203
315.205597	181.516708
316.198029	211.120911
357.079834	90.456001
357.104126	136.219376
357.131653	86.140358
357.149628	86.866554
357.167572	101.711266
357.186676	88.668228
357.194366	163.167175
357.200409	151.853012
357.22879	141763.21875
357.251312	5632.223633
357.776001	122.81443
357.788879	320.646667
358.47348	59.409317
358.512238	71.363129
358.602081	70.305374
358.728668	54.089489
359.273346	79.123184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216716
PEPMASS=271.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216716
SCANS=5233
42.033859	214.604965
80.048935	95.114258
148.086975	152.274582
231.12291	101.79628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216717
PEPMASS=317.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etanterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1
INCHI=InChI=1S/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3
INCHIAUX=BMMHZTIQZODVHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216717
SCANS=5234
77.039703	147.202652
79.05394	184.464081
91.053902	96.130554
95.048836	129.006958
107.048981	5731.044922
107.059418	91.236298
120.079979	60.36681
132.068314	823.0672
132.081482	75.251717
135.080505	858.41626
147.090973	443.554413
165.100952	210.799957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216719
PEPMASS=333.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216719
SCANS=5236
25.602442	120.0
40.263233	11.0
48.976238	68.0
63.997841	125.0
70.065575	4899.0
70.069603	126.0
70.074707	265.0
70.669067	25.0
91.056236	66.0
107.049698	137.0
115.053673	287.0
115.087021	209.0
117.069534	1492.0
118.817574	29.0
134.096756	3690.502197
134.111343	13.0
134.222321	55.0
145.063324	343.0
162.092834	108.0
203.094086	104.0
231.149185	111.0
232.375778	40.0
236.159515	87.0
369.341309	11.0
1078.318359	11.0
1096.798706	89.0
1274.445068	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216720
PEPMASS=371.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216720
SCANS=5237
54.033409	46.0
74.987137	11.0
84.080811	170.0
97.183807	11.0
98.258194	11.0
108.141182	11.0
111.260025	11.0
117.059067	142.0
128.050125	78.0
165.041519	24.0
293.149048	100.0
351.176239	169.0
369.188354	250.424454
371.118256	11.0
396.480804	11.0
449.880371	11.0
1168.593384	11.0
1293.195679	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216721
PEPMASS=421.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-026440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2
INCHI=InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)
INCHIAUX=OHUCIUMMEAYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216721
SCANS=5238
42.03405	590.414246
44.049923	1581.513062
56.049316	409.330994
70.065163	1585.446289
70.074181	75.837273
72.080864	19919.974609
73.078346	137.435501
73.146767	36.163261
114.04631	82.551849
117.058174	92.149414
130.066284	134.620193
142.040665	74.686859
156.04451	97.698128
158.024933	130.745682
160.073563	97.974907
186.054489	485.797058
231.113373	183.440262
421.185394	325.673004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216722
PEPMASS=422.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mosapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216722
SCANS=5239
56.04974	79.556061
98.060143	280.710754
106.065491	280.070343
109.044662	5796.322754
109.054214	155.49559
114.010071	910.855408
135.067703	1487.259521
142.005585	599.308228
143.081696	121.017586
144.002731	99.774902
156.018066	46.697975
170.000076	6516.657715
170.036728	2418.987549
171.997452	603.741394
172.012894	161.6297
172.032913	351.582306
180.022141	632.961304
198.031631	11203.930664
198.048904	127.437027
200.029068	1609.827637
208.116623	177.883667
280.085022	44.334175
280.091675	113.273491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216723
PEPMASS=470.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216723
SCANS=5240
41.038776	156.663269
42.035248	120.249084
43.018799	115.279007
43.054817	346.529785
45.033203	286.892761
53.038239	145.43924
55.017311	74.576645
55.054359	1991.40271
55.05896	97.564323
56.049881	190.600143
57.07	78.660103
67.054169	6718.804688
67.061462	124.652275
67.06604	42.8829
68.049286	85.543877
69.03363	103.776917
69.070038	655.480652
70.065193	2075.008057
71.048782	29.3039
72.044861	44.252777
72.080986	232.805206
79.054108	201.621933
80.048927	30.169491
81.069817	1842.82666
82.065231	3492.858398
83.049095	7042.544434
83.055244	124.829155
83.06192	65.812973
83.085693	187.540375
84.044914	271.878784
85.064751	4322.059082
91.053207	92.888237
93.069481	152.048004
94.043915	44.702644
95.04863	106.785599
95.085434	88.844749
96.080162	121.476532
98.059891	85.726532
100.075691	9906.831055
100.087227	95.661049
100.924034	17.131538
101.12307	17.283611
105.070747	111.082054
107.085442	362.324951
108.081276	129.814728
109.052528	18.112247
109.067291	78.022133
109.100945	15341.996094
109.112495	199.025223
109.118439	38.075745
109.497253	16.150721
110.096832	148.179504
111.118362	150.021088
112.075142	58.12368
115.075363	300.710999
117.057732	133.847443
121.101433	650.810852
122.096786	36.40274
125.121078	55.813721
126.09137	1091.208862
126.127296	69.664009
132.101578	391.40741
136.07663	91.214188
138.090164	50.82962
138.128189	446.049896
140.106537	55.518833
154.122467	3015.833252
154.135147	77.862152
158.118683	176.510468
162.128555	76.242783
163.098083	42.698212
166.047043	96.524307
166.121979	389.220825
169.704361	10.800912
170.118179	47.513802
174.050735	61.480797
178.121536	279.722931
178.159546	783.276489
180.138748	111.552826
186.052536	289.742859
190.123734	74.156372
190.158951	5249.407715
201.063431	137.127747
203.078781	550.108826
206.154221	3324.170654
207.225388	11.008278
208.084061	31.543444
208.133881	166.972183
208.157578	28.124273
208.169373	11244.109375
208.181335	205.816055
209.533508	17.379917
218.055054	13.809224
218.153915	5802.045898
229.057159	847.626221
229.063217	18.173653
231.07489	243.840439
236.164383	6534.03125
236.196136	22.735619
237.160309	20.398449
240.158783	204.059082
240.188553	46.284275
240.195312	802.610962
250.17749	85.858871
268.190399	14719.682617
268.210571	81.387375
268.227478	33.332905
269.181183	20.018242
269.962067	19.508389
270.260895	15.94653
296.108734	116.357857
339.16861	1333.950195
339.194641	41.984699
340.168182	59.377209
470.248505	110.337105
470.262238	3836.432373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216724
PEPMASS=342.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarmazenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216724
SCANS=5241
89.275558	11.0
241.733643	11.0
297.811523	11.0
431.288208	11.0
491.342163	11.0
511.144989	11.0
512.936157	11.0
545.581421	11.0
547.858276	11.0
613.239746	11.0
617.306946	11.0
625.984619	11.0
676.509033	11.0
779.645386	11.0
847.838257	11.0
958.616516	11.0
1015.213989	11.0
1061.140747	11.0
1110.594482	11.0
1117.745239	11.0
1217.852417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216725
PEPMASS=320.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarmazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216725
SCANS=5242
42.034176	1698.368408
54.03363	272.515411
68.012955	101.665115
81.043724	274.699799
101.036293	64.50592
118.026237	79.297363
122.999786	189.659378
127.042244	85.78318
128.051346	198.271774
129.05687	487.711945
137.018021	12.636312
137.985657	194.243637
138.009705	344.701416
147.994644	601.674255
150.01091	1035.493286
155.059921	568.596802
164.025635	720.98584
176.028809	61.636978
178.005005	978.054565
184.062958	1751.327393
184.076721	63.483017
189.022003	544.435425
191.017319	74.754066
191.038986	143.514603
203.00032	191.050034
205.01651	1802.180176
217.016068	1500.1875
218.050003	497.567169
219.011536	127.786453
219.031555	1783.768799
230.994827	839.942444
233.011002	4942.526367
245.011261	3227.88501
245.033234	81.092125
246.042435	4425.466797
247.027374	120.13575
249.006439	152.338684
257.010681	257.225708
274.037964	11341.786133
274.056793	153.497604
292.047607	1440.069336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216726
PEPMASS=506.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216726
SCANS=5243
43.043079	25.833759
56.05032	21.481144
58.065281	7702.349121
58.074863	76.993408
65.038452	150.182724
70.064926	136.406876
82.065292	122.207848
84.081154	69.911728
91.05426	15867.033203
91.064133	175.451813
91.071915	40.249069
92.388931	14.12614
94.052544	67.553078
95.05999	51.616455
95.071777	47.88747
96.069405	95.332275
99.055359	68.978195
99.091881	220.265839
100.075493	636.385803
105.069542	105.424141
107.061035	89.551918
108.044228	104.060928
108.051384	24.56448
108.072594	42.54562
109.075096	67.236832
111.055084	436.75769
117.069916	187.301956
120.079216	90.916969
123.053055	45.167198
123.067345	38.857327
124.063583	144.360306
125.070572	264.402954
127.086563	157.923615
129.070251	66.331131
132.079895	91.524963
134.094971	26.011976
137.070084	1416.327637
137.086624	40.172161
138.066956	37.126808
139.085205	117.445839
141.102646	52.903412
142.064514	21.36767
144.080811	147.919449
148.074646	54.593792
148.111465	835.041748
150.091339	263.694489
152.08551	44.746853
153.089859	1673.512817
153.108093	10.326366
156.080826	27.91478
160.076691	50.964653
166.097076	213.973129
181.099747	58.125538
190.122147	1260.296753
199.086655	22.179329
200.092316	85.344482
201.103668	230.13269
203.117264	111.669029
206.081879	35.840408
213.105667	46.649361
215.117554	2038.115356
216.110794	77.852028
232.144623	138.959702
235.144821	1568.130005
243.873627	25.917902
244.128555	25.191305
244.144501	12993.986328
244.155899	49.803169
245.534851	17.190731
245.976624	26.373459
247.141495	64.887894
263.138794	95.694664
298.153137	41.945618
305.164337	107.64608
313.165344	129.651062
322.188293	100.453125
322.194183	19.690378
334.190033	330.464203
341.163239	65.441605
391.214996	110.301208
421.222473	689.029297
421.253632	25.677238
506.275452	81.374832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216727
PEPMASS=528.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216727
SCANS=5244
151.085068	71.159294
420.202087	24.777132
420.207001	22.397896
437.204865	274.66983
528.258545	347.6586
528.268494	35.290989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216728
PEPMASS=454.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-817399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)
INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216728
SCANS=5245
42.034714	27.097904
55.054153	1275.627441
55.061951	48.6031
57.057766	134.894928
68.04953	31.780117
70.065125	2110.611084
72.08078	9449.613281
72.088226	87.020393
72.716858	17.115566
73.078087	100.456421
98.060532	206.259079
125.015427	139.603622
127.012543	45.525574
129.068741	25.145864
139.033218	14.873457
151.029938	181.016357
153.046127	992.648499
155.042252	179.01767
157.10144	22.751432
165.047394	188.267792
166.04155	207.959671
167.119598	12.582252
169.131958	373.724152
177.047302	38.189083
187.143967	1047.36792
187.153778	55.848053
193.075821	44.836937
195.075912	65.004616
195.1138	62.586193
215.138702	374.777405
222.103973	1463.636963
224.101242	420.831238
224.107956	42.563148
240.115005	618.290161
305.10083	49.851017
321.16925	147.314896
321.175781	164.690704
339.182068	162.09581
347.152924	154.056747
365.161591	24.248856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216730
PEPMASS=452.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rigosertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1
INCHI=InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)
INCHIAUX=OWBFCJROIKNMGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216730
SCANS=5247
77.0392	74.482079
91.054436	163.860321
93.069908	120.251724
106.04129	155.324295
106.064163	295.017914
108.058372	93.518127
130.066299	82.600876
133.053116	459.961029
134.059174	1835.546021
135.067688	2455.906738
135.078278	130.057785
148.075302	3946.70752
174.091568	301.362946
179.055695	276.781403
194.081009	8280.931641
194.094437	99.250145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216731
PEPMASS=474.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rigosertib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(NCC(=O)O)c(OC)cc2)c(OC)c1
INCHI=InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)
INCHIAUX=OWBFCJROIKNMGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216731
SCANS=5248
134.059418	74.958885
136.075775	40.710526
140.046814	75.743935
148.074112	240.549194
194.078735	375.181915
194.086761	51.200184
216.063431	279.025482
281.04657	43.813484
416.107239	52.405781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216732
PEPMASS=347.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vatalanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216732
SCANS=5249
39.016956	109.0
40.210445	128.0
43.011169	124.0
50.471924	110.0
65.006439	99.0
65.035522	5121.0
65.40345	133.0
66.043983	111.0
70.181503	93.0
72.981468	114.0
75.020393	95.0
77.035034	523.0
80.04705	482.0
86.144249	80.0
87.333534	107.0
89.037125	96.0
90.034164	313.0
90.044815	188.0
91.056679	103.0
92.047783	7123.0
92.057251	105.0
93.032196	107.0
93.048866	56.0
93.067047	116.0
94.063927	500.0
98.998169	1703.0
102.032761	75.0
103.036324	86.0
103.055458	150.0
104.049889	269.0
110.995483	308.83847
111.000801	154.161545
116.047325	251.0
117.753365	109.0
126.009789	1198.0
126.973862	159.0
127.017738	6009.206543
127.029984	183.0
129.014862	574.0
129.044678	1651.0
130.037933	85.0
138.012054	88.0
139.005692	233.0
139.030594	112.0
141.032272	58.0
143.061401	108.0
147.056458	133.0
152.97731	80.0
167.066284	58.0
178.065887	104.0
179.073303	124.0
184.072006	143.0
192.065292	263.0
192.082016	125.0
192.088547	120.0
193.091171	175.0
193.488571	96.0
194.083603	284.809509
197.350525	135.0
205.074768	188.645508
205.080276	87.3545
207.089874	85.0
208.087799	77.0
214.04306	71.0
218.071518	101.0
219.074615	88.0
219.086227	88.0
220.087662	698.0
221.1064	62.0
227.049728	104.0
228.041153	102.0
228.045197	167.0
233.098251	130.0
239.034912	89.0
239.041534	115.0
240.031021	95.0
240.040756	126.0
240.060074	269.0
241.046783	93.0
242.057358	74.0
245.096848	126.0
254.048386	1141.055298
256.040161	91.0
271.069427	58.0
274.061707	65.0
280.06662	91.0
285.12265	99.0
294.10849	119.0
311.126678	2127.348633
311.158783	100.0
313.04834	94.0
317.082275	113.0
319.991913	86.0
320.093079	75.0
320.101501	118.0
321.102661	67.0
329.068329	111.0
330.079651	539.0
341.601776	101.0
344.927795	78.0
346.095551	71.0
346.79422	60.0
346.94928	54.0
347.025696	94.0
347.057526	71.0
347.083862	99.0
347.106232	36040.0
347.127747	157.0
348.123383	57.0
348.686249	65.0
349.138031	136.0
349.243683	98.0
349.510834	62.0
544.920166	120.0
608.223267	142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216733
PEPMASS=472.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160738 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C20H30N3O8P/c1-12(2)7-17(23-32(29,30)31-11-14(25)10-24)19(26)22-18(20(27)28)8-13-9-21-16-6-4-3-5-15(13)16/h3-6,9,12,14,17-18,21,24-25H,7-8,10-11H2,1-2H3,(H,22,26)(H,27,28)(H2,23,29,30)
INCHIAUX=NVKKRUMKAMQREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216733
SCANS=5250
86.094803	2090.265137
109.998184	268.305908
113.106331	90.768875
130.064499	249.96463
132.078857	228.053055
146.062698	107.454109
159.092087	1311.233765
188.070633	992.795105
205.097733	419.464386
237.136871	82.467018
272.175934	194.660126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216734
PEPMASS=483.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1c(C2=O)c2c(cc(C#N)cc2)[nH]1
INCHI=InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216734
SCANS=5251
42.027611	52.587448
53.033775	137.098663
55.049778	2163.426514
55.057167	23.09288
70.062553	128.79303
88.074333	208.646317
188.146255	94.174507
209.070145	376.086456
212.109711	14.306957
311.108917	40.633705
324.12677	47.240719
325.11969	47.484627
326.128479	132.665848
326.136658	44.627026
327.130615	106.472229
327.138275	298.051208
337.118927	80.492043
339.133331	47.181881
339.140381	203.730118
340.145325	180.361023
341.150848	226.869812
342.159393	1189.18396
343.171814	175.576691
352.143829	259.980713
353.150299	289.696167
354.160126	615.9646
366.164856	41.875847
367.173798	40.853924
368.176514	1012.293335
368.194611	35.217888
380.174347	76.317108
381.183258	6476.591309
381.224335	32.503384
396.085388	37.019077
396.095825	24.228754
396.180573	40.962032
396.207153	43756.691406
396.230835	481.693207
397.421906	16.26745
397.455658	13.060097
397.884766	12.629632
398.121826	24.709623
398.270203	44.124969
398.393372	13.245388
398.483368	24.517677
483.273376	308.905884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216735
PEPMASS=286.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flunoxaprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2
INCHI=InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
INCHIAUX=ARPYQKTVRGFPIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216735
SCANS=5252
51.01857	37.516994
55.013737	48.199955
63.018894	50.794006
64.027367	70.520988
65.035408	369.832733
75.01947	36.579273
77.035759	326.388062
78.044228	66.691582
79.017586	40.655491
81.031464	102.484528
81.066475	44.803623
84.899422	15.16022
91.052498	2510.156982
91.061569	16.776396
93.069725	27.297251
94.039871	158.498016
95.028862	44.295738
97.062752	28.573606
103.052429	27.771229
105.032272	327.427887
106.040024	648.348755
109.027382	105.608559
109.036949	29.431162
116.049614	24.186348
119.048454	993.423157
120.056511	333.049164
121.027534	75.055855
121.067879	26.217993
121.098572	26.15889
122.039017	415.110168
123.023529	437.659515
133.028061	160.49205
149.024078	33.498741
150.030792	91.182365
165.070633	39.439896
185.063339	92.633812
213.05867	656.457764
214.105103	20.268568
227.073563	77.272934
240.081985	3691.133057
240.120499	26.961454
242.104248	13.869162
254.061035	316.857941
268.079132	88.509239
271.063293	1297.57312
271.072205	46.942162
273.054291	14.847721
273.132904	12.380198
286.075317	43.875484
286.087341	10603.064453
286.106995	127.218384
286.118835	24.026983
287.140411	20.00794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216736
PEPMASS=529.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPI-549 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)
INCHIAUX=XUMALORDVCFWKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216736
SCANS=5253
77.035751	62.223007
106.040001	70.370125
109.038246	96.404915
109.046837	55.970242
161.045609	3140.86792
161.056992	143.858673
165.068619	35.636528
179.056	294.454315
276.112762	263.303162
326.12851	2430.266113
326.144897	55.94524
337.120392	1900.361572
337.135498	35.22789
338.11496	47.643948
343.165283	72.56945
350.130646	28.404827
351.133728	133.400513
352.144592	996.436951
352.512238	12.441939
353.130402	22.930672
353.138824	337.950958
353.158325	42.781319
354.139709	55.979919
367.157715	54.775707
369.17038	517.958008
395.150024	280.309723
437.147217	31.86829
488.184998	13.782056
528.467224	31.407904
529.208923	6125.772949
530.648987	16.942293
531.201721	101.0756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216737
PEPMASS=317.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etanterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1
INCHI=InChI=1S/C18H24N2O3/c1-12(6-13-2-4-17(22)5-3-13)20-10-18(23)15-7-14(11-21)8-16(19)9-15/h2-5,7-9,12,18,20-23H,6,10-11,19H2,1H3
INCHIAUX=BMMHZTIQZODVHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216737
SCANS=5254
24.323229	11.0
59.763203	11.0
69.066147	90.0
77.036385	179.0
77.739708	37.0
79.052559	93.0
91.052177	95.0
107.047981	5236.0
107.055786	46.0
107.83889	13.0
107.868248	11.0
108.144112	26.0
108.417053	40.0
108.479202	12.0
119.043671	103.0
130.063004	87.0
132.067429	561.0
135.080978	883.122437
135.894653	23.0
147.081223	103.0
148.096313	136.0
164.107498	122.0
220.609238	11.0
447.656555	11.0
639.160156	11.0
832.335205	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216738
PEPMASS=628.792
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metrizoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)O)c1I
INCHI=InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216738
SCANS=5255
162.078918	81.375038
205.061508	56.001453
206.068283	447.701416
233.055084	110.304665
247.071075	3951.994873
248.081085	42.361828
328.976044	392.622345
331.964569	712.481262
332.963379	45.056843
356.981506	65.499886
372.969177	312.374023
374.983429	5288.955078
375.00647	56.464096
455.881805	82.432968
458.859253	116.509354
482.865875	44.523785
500.880371	725.183105
628.794128	983.922241
628.825928	52.912998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216739
PEPMASS=355.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216739
SCANS=5256
268.106445	54.016251
337.16629	166.550583
355.173706	753.763489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216740
PEPMASS=333.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216740
SCANS=5257
38.817333	73.186958
43.048023	296.885162
56.008728	539.028687
56.044994	1273.055176
68.045341	232.730026
70.046783	208.166031
70.062248	88767.664062
70.072411	1522.247559
70.306221	71.055862
73.036797	551.532166
91.052528	1879.578857
91.059669	119.94725
101.033394	1549.593262
115.05323	3143.1604
115.084534	320.448456
117.069206	23418.710938
117.078445	344.347839
118.065277	250.962219
118.081429	89.971291
134.096024	66314.164062
134.109955	261.411194
135.044601	43.242825
135.081009	126.755623
135.123688	44.054306
135.611649	11.621411
136.22258	30.271532
145.06459	5365.812012
146.041763	15.594258
146.096512	613.12262
162.09227	345.868896
174.091949	1183.629883
191.118423	542.739868
202.086609	3716.063965
218.128326	256.837067
219.113373	90.755623
231.148148	2715.529297
231.15921	100.27153
236.13681	166.817703
237.140076	68.813042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216741
PEPMASS=421.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-026440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2
INCHI=InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)
INCHIAUX=OHUCIUMMEAYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216741
SCANS=5258
42.027191	1022.361267
44.043549	2148.231689
56.045856	525.699463
57.052799	875.9599
70.062103	3197.071533
72.070763	170.296768
72.078239	38681.585938
72.088402	398.999146
72.199509	32.096531
72.325104	28.472664
72.476089	30.316439
72.484886	21.519228
72.732094	24.852728
103.052574	325.092468
114.045364	109.014565
117.057312	84.362228
130.031631	156.8293
130.062775	237.455292
131.047379	358.85849
132.080521	172.961273
142.041489	251.322083
156.043335	334.068024
158.058609	337.716888
174.055176	60.080406
186.056198	594.633362
186.072495	19.177462
187.049194	61.344418
231.113388	500.900513
421.187988	367.038391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216742
PEPMASS=422.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mosapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216742
SCANS=5259
56.045876	293.37207
74.057564	35.455105
83.02668	110.724014
98.059464	625.889038
106.028702	253.319168
106.064308	81.152695
107.072563	341.702118
108.901375	18.080547
108.995964	86.61734
109.043877	11487.301758
114.009575	1164.670776
114.017426	117.524368
116.00634	115.627876
134.058975	134.353119
135.066895	3338.095459
142.00441	1326.813477
142.040833	66.937347
143.081024	231.723099
162.053696	402.660889
169.028992	40.42873
169.999863	10227.392578
170.037079	3120.506592
171.997574	1457.680786
172.034103	945.135925
180.020981	576.154663
198.031403	14097.99707
198.947906	42.57711
200.029449	1976.083496
215.060455	64.179192
280.09256	140.888214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216743
PEPMASS=470.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216743
SCANS=5260
39.016956	66.117126
41.03186	87.32637
42.02737	166.062469
43.048073	362.243347
45.027847	411.496246
51.096775	46.948395
53.033916	149.439392
55.049793	1715.085205
56.0452	341.397491
57.066452	135.104721
65.03476	249.478287
67.038696	54.934444
67.051125	6297.858887
67.057823	11.103396
68.046501	171.012573
69.030487	102.459427
69.067215	487.312927
70.062279	2487.901123
71.046143	101.974419
77.035919	92.062431
79.051933	292.714142
80.04631	135.219955
81.067955	1766.187622
81.077789	17.143553
82.06321	3980.865479
82.073227	96.611504
83.047241	8334.946289
83.263298	13.474864
84.044136	64.161903
85.063049	4554.48584
93.068695	188.67215
94.063339	90.428452
95.04879	60.962593
95.084404	285.506531
100.074654	10762.951172
100.084129	181.066544
100.087532	102.322784
100.977325	30.852594
107.08532	415.056091
108.092567	30.889605
109.063545	67.821838
109.100182	17145.775391
109.112381	203.559174
109.540268	45.466831
110.131104	18.397432
112.076332	163.146255
115.074814	281.11969
117.058479	126.841164
119.086517	31.649027
121.101311	467.582092
126.090828	1350.584106
132.102051	376.203857
136.076157	284.591827
136.110626	63.820187
138.127625	698.965393
154.122467	2724.497803
158.117111	55.009995
166.122635	549.984741
170.11705	24.6343
174.051575	242.394836
178.121155	475.088348
178.132629	130.879013
178.151825	115.527237
178.159332	484.238647
186.051315	238.591568
190.125122	80.459404
190.158997	5541.737793
194.148911	39.314323
201.064514	230.29129
203.078842	842.069153
206.154434	3169.990967
208.131622	161.494659
208.152649	84.948051
208.170013	9915.884766
208.185104	108.717117
209.164246	123.689713
218.141724	32.358364
218.154358	5242.220215
222.151566	52.523548
229.056961	705.643921
231.075165	77.991096
236.157028	14.671372
236.16481	6705.501465
237.177414	40.59153
240.158401	88.834511
240.192566	292.699677
240.198318	429.137115
268.142853	28.444887
268.190674	14485.428711
269.20459	51.64257
296.108246	127.245918
339.167694	1445.499146
340.17926	11.516565
470.262329	3874.357666
470.290344	68.997864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216744
PEPMASS=342.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarmazenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216744
SCANS=5261
59.056122	113.0
225.073212	11.0
393.794403	11.0
467.436401	11.0
557.486511	20.0
1264.971069	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216745
PEPMASS=320.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarmazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216745
SCANS=5262
40.011806	147.170319
42.027473	1537.451294
54.02924	259.501984
81.042313	305.09549
95.022789	33.795986
107.087357	68.27681
109.039085	152.283188
111.000137	59.811649
118.026222	57.204697
125.015167	38.459137
129.05719	686.428711
138.008759	152.208115
140.03801	38.022129
141.045334	116.633293
147.994202	442.821167
150.010254	820.784241
150.682419	26.003632
151.03624	77.940514
155.060959	388.61145
156.067886	928.527466
163.99028	155.629105
164.000046	83.54348
164.026306	673.899536
178.004913	984.153687
178.016876	72.827332
183.080368	48.012474
184.063156	1342.217041
189.022247	702.074158
191.036743	234.422272
192.020676	96.20697
202.999954	316.570099
205.01651	1344.321167
207.01413	126.575584
217.017105	1268.032837
218.049438	288.267151
219.011917	111.136024
219.031677	1549.85437
230.996613	848.736572
233.011276	4733.765625
233.021683	164.071152
233.030685	54.076294
235.006805	508.582184
245.01152	3414.531738
245.030853	76.049698
246.042282	3827.76001
249.004715	177.533066
257.006622	116.785225
257.014648	256.568573
273.969635	39.518513
274.03775	9780.256836
274.09082	100.013878
275.215424	11.675858
292.046936	1498.753906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216746
PEPMASS=528.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216746
SCANS=5263
95.083382	56.230495
151.084549	35.576748
437.205566	108.949394
527.276489	13.762169
528.243713	27.343151
528.26001	57.679729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216747
PEPMASS=506.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216747
SCANS=5264
58.061619	3370.0
58.593483	49.0
58.845055	43.0
68.046501	143.0
70.062119	327.0
82.064285	273.0
91.03569	114.0
91.052605	7388.0
91.059669	208.0
91.944618	42.0
91.998848	23.0
93.209534	11.0
100.074554	405.0
105.069443	124.0
111.055	397.0
111.067696	29.0
120.07753	127.0
123.045593	99.0
123.066505	55.0
125.070595	227.0
128.077026	100.0
129.102905	96.0
137.071014	443.0
139.08667	429.0
143.080185	125.0
148.111694	360.0
150.090775	57.0
153.089859	833.0
166.097321	79.0
187.078064	85.0
190.128052	107.0
191.707794	11.0
215.119095	738.0
215.126694	119.0
216.062988	49.0
231.460968	11.0
235.144669	620.444458
236.139053	67.0
244.14505	5902.874023
244.964081	49.0
245.276367	11.0
246.18486	129.0
248.529022	12.0
263.138062	72.0
280.432098	11.0
300.156525	77.0
305.162201	60.0
334.18222	158.0
341.181	131.0
391.217804	192.0
417.593719	11.0
421.218414	305.0
421.241241	11.0
506.269562	41.0
550.566162	11.0
1153.958862	11.0
1223.889771	107.0
1285.608154	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216748
PEPMASS=476.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-817399 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)
INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216748
SCANS=5265
112.072334	62.82259
361.165466	97.917282
387.147247	140.601837
387.166962	28.738388
458.21756	31.297173
476.228729	587.683411
477.237183	54.132858
477.262207	25.282618
478.220795	43.806751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216749
PEPMASS=454.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-817399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)
INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216749
SCANS=5266
55.049473	827.20752
57.054249	113.067131
70.06205	1208.164917
72.078209	5824.70459
73.087006	101.92897
125.01516	81.51059
153.045746	437.611969
166.05217	86.517548
169.137634	247.619766
187.14444	649.957764
222.105652	1166.02002
224.101334	322.157654
240.116791	171.010193
347.149811	193.280228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216750
PEPMASS=399.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69222-20-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC
INCHI=InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3
INCHIAUX=ZGLXUQQMLLIKAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216750
SCANS=5267
43.011757	38.577366
83.049141	18.862513
83.083817	33.782852
91.052177	104.585495
103.053581	144.92157
107.049278	20.902548
115.053795	1465.258301
115.06208	51.960659
116.061363	35.601402
116.066734	73.121201
117.069336	557.704285
127.053894	278.333435
128.061783	1728.752808
129.069443	10749.956055
129.075775	150.98793
129.083725	52.945065
131.085297	335.156342
143.048065	636.104309
143.059525	35.873127
145.064499	402.269073
155.045319	36.260845
155.050079	59.09845
155.060715	70.678665
157.064697	4080.126465
157.077103	48.938877
159.043869	518.669678
159.056595	28.839998
159.082336	44.157692
169.062805	35.418564
171.043213	87.74778
172.052658	457.874786
173.060043	3179.364746
173.076065	18.626619
175.076843	180.19693
181.087372	54.827732
183.042999	53.481144
184.047729	42.153419
185.059586	1511.318726
187.075455	3558.80542
187.136505	12.585024
201.054688	96.920212
203.070114	122.973038
213.055206	405.266815
230.057358	19.336639
231.065369	1872.476562
338.131897	26.739069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216751
PEPMASS=467.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3
INCHIAUX=CBGUOGMQLZIXBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216751
SCANS=5268
39.01223	31.838758
43.011478	434.734955
48.978256	762.734375
55.049732	439.736633
55.056053	44.356716
57.029575	818.352783
59.043743	48.125889
67.052437	127.022636
76.976906	1365.985229
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79.052055	909.736084
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319.168823	520.13916
327.152924	518.151672
337.135406	225.44838
345.162445	73.528992
355.145111	319.749908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216752
PEPMASS=357.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolofylline [M+H]+
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INCHIAUX=PJBFVWGQFLYWCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216752
SCANS=5269
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315.13623	38.133999
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359.169403	36.945122
359.354248	50.958652
633.660767	12.807555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216753
PEPMASS=483.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KDGFLJKFZUIJMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216753
SCANS=5270
53.036884	124.681129
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399.113434	14.156594
399.643738	11.846274
399.720093	17.781118
483.277863	288.518738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216754
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3c4c(cc(O)cc4)CCC3C1CCC2=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216754
SCANS=5271
39.021866	29.92263
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105.071465	121.19297
107.048042	58.258335
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131.084396	120.023125
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155.082626	113.115608
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197.092514	91.463318
211.052887	10.536683
253.158569	75.2201
340.868256	10.536683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216755
PEPMASS=529.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IPI-549 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1c2ncccn2nc1N)c1cc2c(c(C#Cc3cn(C)nc3)ccc2)c(=O)n1-c1ccccc1
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INCHIAUX=XUMALORDVCFWKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216755
SCANS=5272
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530.207825	20.654213
530.244019	42.634098
531.173645	15.776958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216756
PEPMASS=286.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flunoxaprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc2c(cc1)oc(-c1ccc(F)cc1)n2
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INCHIAUX=ARPYQKTVRGFPIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216756
SCANS=5273
45.93618	14.02856
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286.087341	9565.220703
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286.113129	22.914633
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216757
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etanterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(O)cc1)NCC(O)c1cc(N)cc(CO)c1
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INCHIAUX=BMMHZTIQZODVHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216757
SCANS=5274
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107.048401	8036.36084
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132.079742	89.698387
135.080078	969.235718
147.091202	472.351837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216758
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metrizoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GGGDNPWHMNJRFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216758
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455.881683	176.778046
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500.879639	1181.515747
628.791748	1413.830444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216759
PEPMASS=355.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216759
SCANS=5276
138.052231	65.243935
140.082779	25.84234
246.129303	54.784676
250.094193	123.344429
259.124451	36.254772
337.164368	446.481476
355.174866	1611.414673
355.210144	42.202202
355.898041	20.595652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216760
PEPMASS=333.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doreptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C1CCCN1)(C(=O)NCC(N)=O)c1ccccc1
INCHI=InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)
INCHIAUX=ZALQKBPFOWAOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216760
SCANS=5277
40.275173	71.89801
56.011372	361.057037
56.047329	826.185974
70.063545	43148.003906
70.073601	571.294006
70.131065	49.014614
70.760376	14.804777
71.060242	320.121338
73.038513	515.214783
91.053795	807.555542
101.034279	1253.984375
103.054886	41.38002
115.053673	1903.174561
115.086838	167.646194
117.069389	13211.742188
117.720909	20.370384
118.064148	89.984413
131.085541	71.742966
134.095947	35144.386719
134.109421	249.608994
134.845901	15.599655
135.048721	17.000263
135.082367	144.030716
135.345428	29.003822
145.064957	3199.519775
146.096039	167.74678
162.090836	330.048218
174.091583	654.026794
191.119125	239.049835
202.086716	1800.260254
219.11351	189.616409
231.149353	1052.060669
246.124268	218.41066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216762
PEPMASS=347.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vatalanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
INCHIAUX=YCOYDOIWSSHVCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216762
SCANS=5279
39.019714	314.360718
52.01569	369.091766
64.810944	48.345276
65.036949	6389.219238
65.045143	137.876404
75.022095	151.674973
77.037659	239.244156
80.047218	537.94873
90.032753	487.813477
90.045227	119.75428
92.048286	8820.773438
92.058258	74.752724
94.064049	565.195862
98.998817	1689.82605
102.033485	113.67186
103.052711	115.080864
110.998825	769.650208
116.049683	166.934708
117.043999	100.247276
119.059807	161.195999
125.016113	84.830475
126.010651	1723.565186
127.017792	5483.214844
127.030373	90.678093
129.016129	383.944061
129.044052	1843.138184
131.059967	88.251945
139.004517	324.601898
154.064468	71.673416
165.070786	104.080864
166.065399	274.183533
181.07692	91.916016
191.060486	30.995327
192.07103	260.653168
192.07901	123.867867
193.085175	102.342163
194.078308	137.754288
205.077209	115.349953
219.079468	310.642456
220.087524	957.641296
222.100327	100.500778
227.051224	234.311005
228.045151	311.619507
239.038605	282.788422
241.051071	180.231689
254.046921	1337.22229
294.106659	163.55748
304.064575	78.164848
311.128723	2295.749023
347.105713	37327.851562
347.84967	64.821129
348.132904	84.066849
348.995972	31.25662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216763
PEPMASS=421.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA-026440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1cc2c(cc1)[nH]c(C(=O)NCC#Cc1ccc(C(=O)NO)cc1)c2
INCHI=InChI=1S/C23H24N4O4/c1-27(2)12-13-31-19-9-10-20-18(14-19)15-21(25-20)23(29)24-11-3-4-16-5-7-17(8-6-16)22(28)26-30/h5-10,14-15,25,30H,11-13H2,1-2H3,(H,24,29)(H,26,28)
INCHIAUX=OHUCIUMMEAYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216763
SCANS=5280
42.030647	683.846008
43.136127	24.983503
44.046642	1655.524902
56.047066	744.208008
57.055679	1039.619507
70.063316	2663.734863
72.043114	96.443359
72.071777	118.007698
72.079376	29875.652344
72.090782	323.466736
72.60479	21.512648
72.698509	19.492851
103.053391	212.927414
130.065887	106.020897
144.044785	103.490654
156.045441	90.495049
160.074219	280.607239
174.055466	54.533543
185.071228	241.992294
186.054337	885.353638
187.06749	63.94281
231.116516	213.266388
421.18866	401.000916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216764
PEPMASS=472.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160738 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NP(=O)(O)OCC(O)CO)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C20H30N3O8P/c1-12(2)7-17(23-32(29,30)31-11-14(25)10-24)19(26)22-18(20(27)28)8-13-9-21-16-6-4-3-5-15(13)16/h3-6,9,12,14,17-18,21,24-25H,7-8,10-11H2,1-2H3,(H,22,26)(H,27,28)(H2,23,29,30)
INCHIAUX=NVKKRUMKAMQREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216764
SCANS=5281
48.424561	10.691269
86.095673	2059.46875
109.999367	243.509476
118.065765	156.497711
132.080383	842.757263
141.101898	465.716522
144.079483	184.84433
146.059555	767.299561
159.091568	2201.470215
166.062347	180.126938
188.069763	1646.194092
205.096909	463.809265
272.17691	198.060303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216765
PEPMASS=422.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mosapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
INCHI=InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)
INCHIAUX=YPELFRMCRYSPKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216765
SCANS=5282
83.027855	150.248856
98.059158	343.270416
106.064117	119.952019
109.044342	7335.769043
109.050087	155.448837
109.623077	19.017187
109.651466	13.488944
114.009392	617.530823
114.02121	47.968403
126.00869	55.506561
128.025681	51.748379
134.060394	140.779831
135.068192	1701.239502
142.004883	1300.749878
142.013351	60.660259
143.082108	300.106537
152.025421	297.256409
162.054611	493.764343
169.02829	43.074139
169.999924	7558.808594
170.00708	180.25885
170.014679	99.446815
170.020935	31.069815
170.03714	2517.30127
170.053909	54.507492
171.035309	67.540192
172.034225	559.315247
180.020782	517.320557
198.031494	14728.6875
198.043076	47.514656
198.060532	35.913204
198.184494	20.530947
200.039276	58.990406
201.053757	13.107236
252.061508	69.148636
280.091034	161.161682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216766
PEPMASS=470.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216766
SCANS=5283
41.035313	236.653412
42.030788	178.847855
43.050732	249.368607
45.030598	295.381866
52.695477	47.59322
53.037552	101.958549
55.015965	63.445347
55.052116	1281.348999
56.699326	12.297678
67.052574	5772.369141
67.058754	131.79686
67.66626	11.119235
68.047768	162.4272
69.031525	113.809662
69.068993	315.409515
70.063545	1934.786987
72.079514	275.242706
81.068756	1487.39856
81.074478	68.219643
81.080139	31.501463
82.06366	3421.585205
83.047913	6586.755859
83.086426	155.010315
84.042343	265.874359
85.063614	2758.728516
85.073051	138.415833
87.831703	48.549664
91.051346	66.864174
93.068123	81.72979
94.039078	15.532921
94.06411	91.485268
94.079453	111.75956
95.04882	516.501648
97.065414	77.451424
100.074829	8003.212891
100.07914	32.869774
100.087059	135.688339
101.071312	30.606207
105.069038	87.613106
107.085213	589.705811
109.08625	81.752586
109.100464	11487.116211
109.10849	33.351063
110.099258	86.604057
112.076706	79.835831
113.060448	67.514938
115.074768	161.584686
117.05616	39.360081
121.101181	434.898132
126.091042	1319.860474
132.101257	253.152069
136.074783	91.874443
138.094589	14.865814
138.127609	409.838379
150.124893	75.525261
154.122284	2373.214355
162.128464	94.786865
163.113876	79.105293
164.143173	66.638123
166.122421	294.335693
170.116638	77.421051
174.052078	123.088173
178.12265	406.701263
178.158798	705.99176
186.053238	201.447479
190.159058	4563.094238
203.079453	696.356934
206.148071	43.317554
206.154846	2876.955322
206.173477	33.999573
208.169693	9059.412109
218.142105	21.473326
218.154602	5059.890137
219.2845	28.957474
229.058151	639.563538
231.071213	209.762009
236.164337	5193.716797
236.181656	58.952717
237.158951	44.431019
240.158188	74.197746
240.194702	726.40979
268.191071	11308.064453
269.208221	86.715202
269.69342	14.685313
270.188751	33.265144
270.361359	22.957563
296.115326	93.766129
339.168121	1098.623779
339.188477	10.451767
470.26239	3133.695068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216767
PEPMASS=320.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarmazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C15H14ClN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=WSDBAFQWNWJTNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216767
SCANS=5284
42.030632	1268.267456
54.03141	264.157837
81.043549	302.92041
93.044395	72.744469
122.999237	61.488869
128.049072	214.011154
129.057541	487.567871
137.014435	79.034882
138.009872	308.62973
147.994507	672.619812
149.015884	94.890007
149.991364	51.223125
150.010208	1063.923706
152.004776	98.594383
153.044037	148.058655
155.06041	613.890808
156.044464	120.794075
164.007767	54.069118
164.025986	925.996033
165.039047	140.283356
175.003983	82.189896
178.005386	910.922546
182.070007	115.033783
183.055573	143.844391
183.078796	223.325409
184.062729	1678.90564
184.070526	206.098251
189.020676	900.408875
190.032318	62.231991
191.036469	313.483002
193.032364	107.88781
203.000793	245.204422
205.016525	1550.933716
205.032257	49.872242
217.017258	1194.809082
218.027618	138.195328
218.048355	617.728149
219.031662	1952.486694
230.994415	660.932434
233.01152	7204.665527
233.035294	18.093231
245.011108	4312.87793
246.006821	100.426079
246.042603	3354.946045
246.052246	196.801849
246.066101	57.306648
247.006485	187.600861
248.038162	289.026367
257.00766	106.664658
257.014008	110.152176
274.037964	12925.894531
274.054138	130.435547
275.024323	58.27441
275.549713	18.493195
292.049194	1390.976318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216768
PEPMASS=506.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216768
SCANS=5285
41.035175	101.375824
42.030331	88.48349
43.03883	199.521286
58.063194	7420.660156
70.063545	189.111008
91.053261	17842.626953
91.060349	39.68161
91.673248	12.391262
95.058594	85.43457
97.065651	18.777493
99.090881	179.366028
100.075531	653.003357
105.06842	94.125793
108.044868	100.012909
109.073997	109.338806
110.059578	80.157677
111.055122	537.505249
115.083221	57.976475
117.069778	166.087402
120.080788	127.822662
124.062653	303.799683
127.085747	81.696915
137.067429	54.355225
137.070679	1703.645752
139.087082	104.646103
144.082047	79.531494
146.097031	68.194962
148.111755	964.791931
149.115982	15.448808
150.086517	30.75983
150.091888	449.469177
152.081116	250.170624
153.082382	57.384651
153.090012	1539.779663
156.081741	66.497093
166.097183	261.301788
173.110443	53.756584
181.101578	169.636658
185.10788	88.128502
190.12265	853.460571
192.693436	15.608602
201.101639	304.863312
203.118347	138.840851
207.149689	80.489677
213.103073	28.466581
215.117371	1741.433228
215.127823	142.940811
219.148224	38.533497
232.144699	187.274429
235.143768	1963.715454
242.127518	43.224628
244.064148	20.878374
244.144348	13257.457031
244.169998	20.218594
245.138336	205.794128
245.157043	39.408447
263.138611	285.381561
305.16507	120.312759
313.161865	90.465889
313.16748	70.98896
334.188751	308.435913
336.200226	76.6866
341.158752	191.164673
351.184052	61.004288
391.210815	95.068802
398.212646	60.938339
421.222412	808.337463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216769
PEPMASS=528.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capromorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O
INCHI=InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)
INCHIAUX=KVLLHLWBPNCVNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216769
SCANS=5286
151.086288	52.389919
282.142059	43.077583
330.15329	70.106697
437.20343	357.159851
528.262207	349.566223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216770
PEPMASS=454.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-817399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)
INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216770
SCANS=5287
44.046394	90.775238
53.037434	37.344425
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55.207054	16.14978
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70.063675	2007.737061
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72.088463	207.394379
72.095863	57.013672
72.877525	23.880709
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125.016182	204.676819
127.088699	38.397041
130.063202	16.728518
131.070969	50.607731
151.031311	262.475769
153.027954	63.011433
153.046066	964.191284
155.042831	186.624344
155.10701	30.040174
157.102203	35.270206
165.046326	117.960228
166.041397	288.336456
169.131668	79.703079
169.136581	161.922043
187.14444	1805.93103
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195.114426	217.354019
215.140015	313.49942
222.104279	1878.478149
222.120834	26.036362
224.102768	412.082458
240.114944	933.947632
242.109848	97.645195
321.174194	220.140579
339.186066	158.729111
347.149933	222.562042
365.164581	36.469337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216771
PEPMASS=476.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-817399 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)NCC(C)(C)O)C(=O)N1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C23H36ClN3O4/c1-15(2)18(26-20(29)25-13-22(5,6)30)19(28)27-12-11-23(31,21(3,4)14-27)16-7-9-17(24)10-8-16/h7-10,15,18,30-31H,11-14H2,1-6H3,(H2,25,26,29)
INCHIAUX=GTDPZONCGOCXOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216771
SCANS=5288
67.056717	16.0777
361.163696	142.531891
387.135956	22.584021
387.145355	135.754761
387.157837	24.573496
388.154144	37.858856
476.21521	29.96962
476.228943	553.423645
478.224304	118.522034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216772
PEPMASS=399.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69222-20-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2c3cc4c(cc3CC3COC(=O)C32)OCO4)cc(OC)c1OC
INCHI=InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3
INCHIAUX=ZGLXUQQMLLIKAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216772
SCANS=5289
21.179327	20.0
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187.099716	74.0
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200.065048	11.0
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204.847321	11.0
213.053513	425.649109
214.572144	11.0
219.186478	33.0
231.064651	2692.822754
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241.159286	38.0
282.915558	11.0
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1163.124512	20.0
1254.538208	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216774
PEPMASS=467.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
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INCHIAUX=CBGUOGMQLZIXBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216774
SCANS=5291
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373.145294	106.596771
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216775
PEPMASS=357.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rolofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PJBFVWGQFLYWCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216775
SCANS=5292
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360.025269	64.105431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216776
PEPMASS=413.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziprasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216776
SCANS=5293
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232.088593	83.508377
237.079483	316.767029
411.103333	140.015823
413.119843	3018.994385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216777
PEPMASS=267.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYCLIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
INCHIAUX=UVKZSORBKUEBAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216777
SCANS=5294
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141.070206	2204.446777
151.053909	1620.033813
152.061707	24996.046875
152.074646	270.004669
152.217178	60.106388
153.013779	24.258018
153.075317	47.906349
165.069778	22566.525391
165.085785	172.34375
166.021851	39.522709
167.06427	116.453438
167.08551	57007.363281
167.10112	572.59314
167.459427	72.393105
167.467621	45.879074
167.702332	32.393181
168.148056	16.896025
168.161667	20.061405
168.213043	13.77889
168.333435	20.499704
169.064026	167.445663
179.060379	132.196564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216778
PEPMASS=351.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153607-44-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C22H26N2O2/c1-2-5-19-17(4-1)16-18(19)8-9-23-10-12-24(13-11-23)20-6-3-7-21-22(20)26-15-14-25-21/h1-7,18H,8-16H2
INCHIAUX=DHYRQVXQZAGWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216778
SCANS=5295
42.03405	308.523132
53.03828	66.859932
56.049854	207.252213
65.038368	98.356102
68.049271	72.572334
70.065056	3759.783936
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103.053436	363.943237
105.069931	2851.206299
106.066475	132.415192
107.013931	95.072716
107.03669	111.28756
107.049072	758.297424
115.053581	1024.331177
116.050171	148.307816
116.061951	2251.040283
116.943123	25.972948
118.028473	148.499847
119.085274	131.157028
121.052963	48.515381
122.060112	259.540588
127.054085	80.394432
129.069992	1165.33606
131.060547	70.397926
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134.058548	289.504181
135.043839	265.991821
143.062759	40.794079
143.085999	53.591362
146.06134	152.734909
148.074677	77.872314
149.058746	309.030243
158.096603	47.466892
162.041214	32.922447
162.053986	1395.042358
162.078766	116.556107
164.070114	375.146942
164.845596	12.368604
174.127258	353.32901
176.069336	74.545815
177.078583	474.639801
178.085922	2307.619873
179.095291	57.744884
188.070267	77.472687
188.144287	146.233627
190.073715	60.965714
190.085709	2442.818604
190.103073	54.260521
202.087433	82.78257
204.101135	175.626038
217.101929	53.067341
218.104553	3752.824463
218.877335	10.87926
219.113098	93.489998
231.111618	187.562866
233.128464	802.860413
245.126526	56.174606
259.141907	61.616207
350.199707	61.543156
351.192505	64.999222
351.205963	1722.641968
351.246857	11.466659
352.218201	12.609946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216779
PEPMASS=560.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2608204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1
INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)
INCHIAUX=QIIVJLHCZUTGSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216779
SCANS=5296
39.023205	169.238403
41.039436	180.41217
42.033817	31.906849
44.979286	85.45517
55.054485	145.417786
56.049866	156.066559
61.010468	587.886536
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69.070122	67.723801
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70.065239	7184.819824
70.077774	13.270742
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71.072983	452.006836
77.039543	30.995464
79.054497	136.356094
81.06971	609.970947
84.080643	16063.788086
84.090599	187.777039
85.053795	10.713818
89.005272	1515.874023
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91.001022	98.162018
91.055832	222.142822
93.070595	140.517609
95.085373	3305.489258
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96.080376	48.723164
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98.104713	62.093765
102.036079	105.669136
103.054733	44.967613
104.999878	139.972763
105.070663	69.465218
107.050446	56.492794
107.084991	138.49472
115.054276	615.000977
116.068642	38.766685
119.049316	996.091675
121.101364	157.76619
123.079819	36.684212
128.058014	47.138638
129.06955	637.390076
129.911072	41.149494
130.045135	44.742023
130.068451	22611.941406
130.07991	245.286316
130.087585	69.742828
130.732697	18.222591
130.95018	10.656027
131.048218	176.509872
132.064072	726.399597
141.069717	538.373474
143.048584	143.306961
143.085587	123.762886
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151.019592	52.581512
155.086166	242.524734
157.067123	171.263748
167.085175	121.195633
169.100296	428.643829
181.100937	94.996292
183.1147	122.505066
197.131683	884.120422
207.047897	2520.609375
207.112015	37.296284
208.122925	19.813906
209.026077	52.88382
209.042114	77.177719
209.063217	269.194183
209.132797	751.498901
215.143829	82.097809
221.062668	99.845985
223.078491	64.103699
225.127609	169.205017
226.13623	742.592773
235.041428	631.165833
265.088623	145.968109
265.098938	25.611876
289.12854	35.10817
303.141357	2628.25
303.160919	16.918787
304.138794	56.137447
304.156647	28.513956
305.133911	83.198784
305.141449	101.011009
313.125244	118.764107
313.129517	44.020645
331.136353	1882.447754
331.15274	103.921211
331.182343	36.999908
333.130096	100.56044
461.103607	120.772957
560.207092	2430.756348
560.243713	30.431875
562.207397	181.390228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216780
PEPMASS=331.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDACi-01 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1
INCHI=InChI=1S/C20H14N2O3/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
INCHIAUX=ZBYQBWHQMGPCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216780
SCANS=5297
55.054184	12.784647
67.054329	27.355844
77.039055	10.134261
90.034348	12.025774
91.052856	14.998234
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95.084961	10.408771
115.054642	40.149647
124.086731	16.547022
139.05452	164.432571
140.049454	165.08757
141.071564	10.61239
146.024506	21.494043
166.061584	15.353891
166.065353	240.578293
167.049423	22.326685
167.066544	12.779579
193.051392	27.799139
194.059494	326.702362
194.066299	16.94157
270.09082	21.031725
271.093353	33.829239
271.100006	180.829163
285.101013	12.232669
297.101959	39.698662
313.089294	15.255659
313.097137	155.787537
313.10553	24.444914
331.098602	10.741158
331.103363	28.83922
331.108856	175.304794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216781
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374750-30-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)
INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216781
SCANS=5298
43.018524	116.734741
55.028828	267.403656
55.056248	58.902729
61.028286	161.478287
71.012817	97.68029
71.048553	144.806564
80.025253	223.410965
82.039246	462.160919
83.023849	54.789749
85.028931	331.499084
97.02813	108.050835
99.043114	71.71521
107.034683	364.477386
109.051308	432.872559
110.03508	3812.018799
110.04245	66.113884
111.046394	232.25737
129.05307	166.188873
134.044708	209.579605
134.064087	23.302647
135.030045	10102.666992
136.02533	133.21019
152.056915	16451.697266
152.070007	164.839569
153.040924	442.436493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216782
PEPMASS=303.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=emedastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216782
SCANS=5299
42.034237	606.78302
44.049747	686.059631
45.03371	3377.517578
58.065563	824.549927
70.065048	2047.251709
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107.059364	94.629784
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119.060448	1128.630005
130.065842	167.293655
132.06868	403.834229
133.063217	2046.702759
133.075699	191.331985
144.055389	253.770294
145.076492	663.867249
146.071121	3243.97876
158.071289	188.306458
158.084671	98.957428
160.086929	1082.236206
171.090164	208.387268
172.08754	1610.078369
174.101822	3679.240479
186.10054	201.089371
189.100372	88.114899
191.117294	216.872391
200.118301	1457.015259
202.13652	112.578735
218.086578	48.587212
218.128815	2177.745361
232.144287	1826.465576
234.1604	533.736511
246.16008	11432.890625
257.172302	108.336128
260.167419	124.642586
273.171906	78.102097
275.185669	462.085144
301.203888	275.46521
303.21814	14060.453125
304.632507	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216783
PEPMASS=286.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1792180-81-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C
INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)
INCHIAUX=CBRJPFGIXUFMTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216783
SCANS=5300
39.022678	154.282043
41.038288	166.166641
44.049572	647.813843
44.054901	129.599411
49.537537	14.10748
54.034691	123.608505
55.018131	4906.745605
55.030071	29.428322
55.054291	2714.421875
55.063225	113.674118
55.067207	34.903915
56.049454	4457.714355
56.060467	36.452423
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65.037827	45.27161
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69.06987	525.188049
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81.069748	3261.262939
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118.039047	820.971313
120.055145	38.931782
132.080017	52.505459
133.063187	220.282501
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146.070953	76.481781
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152.107025	6579.663086
152.124374	12.284387
158.070114	70.094788
159.066147	6407.696289
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172.07515	375.928253
189.078445	120.958382
213.112381	145.734818
215.12883	6053.580566
215.143402	112.443268
230.141632	42.997131
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244.153351	11.944098
268.152649	65.882729
286.147522	97.349083
286.165588	9440.229492
286.183136	49.37851
287.162598	220.937057
287.194031	37.1548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216784
PEPMASS=386.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denibulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1
INCHI=InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)
INCHIAUX=GAOHLWCIAJNSEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216784
SCANS=5301
44.049751	2368.564209
122.004944	241.210297
124.021362	2947.48877
124.034599	43.811138
131.04599	133.575119
159.042343	511.869385
190.00708	1003.506714
222.029755	169.635269
283.065247	7590.586426
311.060791	181.535797
315.090668	6238.47168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216785
PEPMASS=402.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=moxifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)
INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216785
SCANS=5302
39.022507	142.026871
44.051041	426.209167
56.049831	254.495117
67.053978	716.621887
68.049423	1040.298096
70.065384	1133.377197
79.054108	606.08313
81.070366	993.666016
82.065529	1254.528442
83.072754	2141.474609
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384.172546	3482.907959
400.173126	40.135513
402.182251	5120.723145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216786
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016216786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216786
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216787
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216787
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216788
PEPMASS=576.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216788
SCANS=5305
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216789
PEPMASS=554.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216789
SCANS=5306
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216790
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216790
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558.203674	76.597961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216791
PEPMASS=579.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18288911 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216791
SCANS=5308
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579.505981	43.0
580.208435	147.0
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1237.000732	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216792
PEPMASS=536.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
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INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216792
SCANS=5309
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396.154724	63.961231
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423.140015	21.635782
446.116913	13.394106
459.122559	18.967775
516.181824	57.603676
536.187866	22.441341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216793
PEPMASS=558.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
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INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216793
SCANS=5310
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540.174194	252.393997
558.159485	50.898838
558.165955	300.759949
559.32489	42.67374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216794
PEPMASS=424.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3
INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216794
SCANS=5311
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356.187836	132.0
357.502991	51.0
358.195221	71.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216795
PEPMASS=402.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216795
SCANS=5312
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637.241638	11.0
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761.231506	11.0
1228.772705	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216796
PEPMASS=438.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
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INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216796
SCANS=5313
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400.104095	173.999573
420.107971	333.248749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216797
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR-106541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QGBIFMJAQARMNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216797
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395.196533	57.0
457.205536	82.0
457.229187	407.0
460.020752	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216798
PEPMASS=479.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR-106541 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1
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INCHIAUX=QGBIFMJAQARMNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216798
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530.427246	11.0
860.93103	11.0
903.302246	11.0
1139.144043	11.0
1215.879761	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216799
PEPMASS=286.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1792180-81-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C
INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)
INCHIAUX=CBRJPFGIXUFMTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216799
SCANS=5316
39.023891	197.959412
41.038757	152.36055
42.03458	201.329849
43.017605	140.908356
44.049759	1569.859009
55.018166	5478.629883
55.022648	107.518845
55.027695	44.096737
55.054413	3407.313965
55.518097	18.762253
56.049782	3920.025146
57.035034	72.415665
65.03965	89.595108
68.049576	705.169373
69.069527	548.359375
70.065933	783.606018
72.044632	117.875023
77.039482	184.402557
79.05442	1204.874146
81.043144	55.425694
81.070015	3409.507568
81.079926	71.275955
84.04438	135.672958
93.045219	62.513798
94.064667	159.833069
96.044365	477.056519
96.080452	639.859985
98.059608	599.171509
98.089096	74.680779
98.096336	30699.785156
98.108192	87.344208
98.690453	35.274319
98.916222	18.571709
98.961349	25.962854
99.080116	135.581161
99.09301	172.507828
99.106194	15.472153
108.055916	160.268692
110.060181	529.775696
118.040428	745.350037
132.054245	353.577759
135.067413	1187.700317
136.064178	99.810814
147.078568	111.62886
152.106781	6198.768555
158.073776	79.999428
159.066528	5956.314941
159.077835	203.638321
161.081802	94.748985
172.075119	194.395386
172.083237	78.333023
173.082245	416.928436
173.090698	133.075989
212.092255	89.928116
215.129364	8053.427734
230.138092	80.438316
232.155197	354.623749
268.157623	332.678131
286.166077	9919.327148
287.035553	13.839705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216800
PEPMASS=386.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denibulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1
INCHI=InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)
INCHIAUX=GAOHLWCIAJNSEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216800
SCANS=5317
44.049782	3773.796875
80.051132	38.061005
93.057182	290.526062
118.064354	187.066681
122.006508	159.117584
124.021591	4161.864746
159.039917	248.953522
192.005371	119.015358
192.075592	114.494949
222.034988	370.979401
283.064972	9109.269531
285.059265	161.469498
315.091125	6622.508789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216801
PEPMASS=413.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziprasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216801
SCANS=5318
103.055214	163.775391
109.066513	76.398392
115.074898	13.017043
130.064774	410.392822
130.074173	43.267204
136.021729	120.029373
139.028168	36.295403
139.034256	54.51223
149.017288	37.068027
158.060852	154.859283
159.068298	1716.894775
166.041489	1516.760864
177.047516	1256.562134
194.03685	7482.616699
194.049271	116.201096
195.058136	20.51643
196.034409	1077.435059
204.057724	59.666763
205.083649	20.549829
220.08992	321.680389
232.091553	150.394363
237.079742	151.49823
239.074539	49.871799
411.106171	72.591919
413.11969	2083.923828
413.14798	38.609032
415.114441	125.727303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216802
PEPMASS=267.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYCLIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
INCHIAUX=UVKZSORBKUEBAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216802
SCANS=5319
70.064774	146.962173
99.091034	101.48542
115.054329	270.196991
128.06192	2127.279785
141.06929	2409.789307
151.054245	1860.665649
152.046463	46.339638
152.062027	26926.101562
152.077209	204.698196
152.175308	29.553976
152.684341	18.397951
165.070023	21261.652344
165.081665	264.937042
165.818268	11.514578
166.046829	23.591806
166.092224	148.612289
167.085205	59045.226562
167.100616	600.879272
167.464462	20.193855
167.538681	35.65012
169.061111	149.610718
179.059692	187.116623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216803
PEPMASS=351.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153607-44-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C22H26N2O2/c1-2-5-19-17(4-1)16-18(19)8-9-23-10-12-24(13-11-23)20-6-3-7-21-22(20)26-15-14-25-21/h1-7,18H,8-16H2
INCHIAUX=DHYRQVXQZAGWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216803
SCANS=5320
42.034012	850.503357
53.039299	131.286667
56.049774	373.254456
65.038574	94.634842
69.056145	77.761787
70.065048	4161.878418
70.074707	85.801674
77.038139	351.217651
77.041008	165.524124
79.053932	533.44519
82.065536	55.257896
83.059837	71.583122
91.053978	7861.998047
91.064636	49.152103
96.08197	141.054108
97.076302	219.613525
103.053696	577.747437
105.06958	3722.768555
105.078072	31.247164
106.066277	279.69101
107.013199	276.540955
107.020973	84.918083
107.049454	813.752502
109.028343	70.31707
115.053169	1163.416748
116.048775	152.012405
116.06179	2699.45459
119.085014	35.688095
120.04496	72.901741
122.061356	323.697327
128.062088	188.640579
129.051971	35.399097
129.069733	1731.245239
131.085342	7382.126953
131.100113	45.019341
133.075027	67.607071
134.024475	147.637482
134.056396	109.551247
134.061203	268.787384
135.042633	608.487854
136.051804	220.841278
145.076035	74.274666
147.055389	132.097778
148.077408	51.512405
149.061432	310.059235
150.054688	178.209335
160.06456	73.663391
162.055237	1619.253418
162.06778	43.686531
162.080078	230.93898
164.070724	375.720123
174.127243	493.609802
174.136124	61.620205
175.060989	70.624382
177.078735	635.888489
178.086212	2683.887451
188.144547	219.500687
190.086044	3196.962158
191.083725	119.269371
192.102905	52.019062
202.086777	65.758636
203.081909	189.029968
204.10408	81.063454
215.155136	58.808159
217.093781	83.52446
218.104828	4239.963379
218.12146	98.778709
219.502319	16.434883
220.122192	99.578583
231.113251	236.664993
233.128098	805.80011
245.127914	207.723129
246.137527	67.043602
263.156128	15.621945
295.186981	68.961304
350.195282	49.689228
351.207306	2883.119385
353.44278	15.940068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216804
PEPMASS=313.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=106891-93-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cn(C2CC2)c2cc(-n3cccc3)c(F)cc2c1=O
INCHI=InChI=1S/C17H13FN2O3/c18-13-7-11-14(8-15(13)19-5-1-2-6-19)20(10-3-4-10)9-12(16(11)21)17(22)23/h1-2,5-10H,3-4H2,(H,22,23)
INCHIAUX=ISJRMOARTUIEPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216804
SCANS=5321
41.037788	27.519651
43.017586	88.223244
55.054493	20.105549
58.95969	25.156986
59.050018	24.924442
67.054451	19.130194
81.070023	28.556566
83.048805	12.682695
85.064926	21.366159
95.048676	28.715555
107.085228	28.332319
109.101669	16.204697
119.086288	21.589174
123.043518	16.544468
137.09642	29.283192
178.051682	52.161228
197.053482	35.80159
254.049393	220.720062
255.058716	21.675322
267.054504	48.838093
295.071075	13.34285
295.086975	515.404785
312.221008	19.06139
313.099792	32.674541
313.194489	20.146011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216805
PEPMASS=560.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2608204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1
INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)
INCHIAUX=QIIVJLHCZUTGSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216805
SCANS=5322
39.02446	97.543968
41.03944	120.633095
55.054543	189.017853
56.049973	390.617676
61.010876	654.627197
67.054588	420.167267
70.065025	8079.32373
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84.080902	15322.039062
84.091263	193.578934
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91.053314	105.176476
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103.053337	42.579304
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107.084732	126.491623
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115.053963	890.90094
117.105568	10.755879
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121.101463	263.820862
123.083855	29.177109
128.059708	56.381634
129.06955	450.329041
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130.079559	284.78067
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142.077332	123.927666
143.049728	118.326843
151.020706	121.160629
155.048279	57.690536
155.085571	209.282669
157.061829	112.176697
167.086472	88.229103
169.10025	210.32489
181.100601	147.781174
183.114456	59.108093
197.132278	1354.767944
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209.065033	173.963745
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213.052658	75.208969
215.14679	18.719536
221.060806	81.520241
223.076843	41.732716
226.135468	630.108093
235.041916	695.640686
235.078079	52.196709
245.09996	57.474865
261.095154	42.047104
265.092072	143.2164
289.123566	88.956383
303.105438	47.383072
303.141449	2137.845947
303.168335	46.556583
313.125031	259.058716
331.136169	1838.946655
461.105438	96.662209
463.12085	49.005844
560.206848	2032.696045
560.22998	44.135147
560.262817	35.286633
561.242065	12.659564
562.195251	78.894249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216806
PEPMASS=331.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDACi-01 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NO)c1ccc(C2=Nc3ccccc3Oc3ccccc23)cc1
INCHI=InChI=1S/C20H14N2O3/c23-20(22-24)14-11-9-13(10-12-14)19-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)21-19/h1-12,24H,(H,22,23)
INCHIAUX=ZBYQBWHQMGPCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216806
SCANS=5323
41.039486	13.250138
43.054131	17.095598
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78.041313	10.915224
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107.085876	24.31856
109.10051	12.837022
115.054222	31.500643
121.102226	19.604582
124.087791	23.326036
139.053146	131.233856
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166.060806	16.909359
166.065506	260.180573
194.060059	372.07193
194.067383	21.11018
271.095215	88.874306
271.102173	82.729248
286.109192	10.317883
297.103241	39.095184
313.091858	53.759014
313.098602	143.322784
313.116272	12.061069
331.098572	20.166708
331.108643	155.044617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216807
PEPMASS=438.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216807
SCANS=5324
55.029045	2271.396729
56.049854	131.335739
57.070065	58.163651
69.071777	70.676216
70.040092	7184.140625
70.048615	85.932434
81.068718	86.950264
82.039993	10343.833984
82.04908	95.568245
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84.056404	98.576202
100.050972	96.784348
101.020599	143.860703
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112.023972	140.309647
116.049622	2136.562988
116.059929	83.213493
126.987701	87.443596
127.018356	136.337906
127.035583	76472.820312
127.048996	983.174744
127.111839	10.791926
127.128212	63.403431
127.362038	96.001076
127.370163	106.027809
127.75148	33.523571
127.76651	36.126476
127.890533	32.013561
127.931053	19.529364
128.20726	10.409329
128.271301	21.604233
128.30336	52.751854
128.506927	39.865837
133.009857	1077.451172
134.039551	218.613983
140.030914	892.437256
141.016617	692.381531
141.051086	29.174431
142.045547	95.593483
151.025879	33.748798
152.031525	166.810745
153.053009	115.243973
154.046158	6382.523438
154.062958	122.155716
154.845291	11.738229
155.022583	63.380493
155.030289	9895.342773
159.013123	802.835144
160.021225	3150.240723
160.037338	72.867615
161.017029	206.213791
165.051773	474.600891
169.057114	1094.744507
169.077789	68.674812
170.041946	155.53894
171.091583	100.994064
171.980331	67.284897
172.020447	403.241394
182.084274	92.979912
187.032257	824.548035
197.05246	2298.93335
200.040131	836.814514
208.076614	107.856972
213.048218	8654.256836
213.212509	12.027191
214.037018	73.024879
214.046051	363.364471
215.049744	293.317871
215.063934	17773.240234
215.074371	183.183273
215.160034	38.980671
217.060257	204.585953
217.198166	17.909695
224.042557	158.590744
224.063492	93649.328125
224.081787	1034.65918
224.498764	116.660164
224.508133	128.721008
224.861923	75.243561
224.980804	43.630665
225.055222	94.60984
225.392303	48.846676
225.635239	15.48268
226.014526	28.067621
226.302551	16.5196
227.061768	419.567474
228.066193	67.946014
242.052414	304.415314
331.071716	536.142456
333.079987	50.658916
337.058502	206.365021
341.091522	234.969528
351.076935	5847.839844
368.829193	44.678867
369.086945	21114.240234
400.101898	202.574524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216808
PEPMASS=298.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374750-30-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)
INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216808
SCANS=5325
80.026825	152.386963
83.049629	203.240433
109.050888	739.802673
109.058708	60.704193
110.035149	5788.345215
135.030029	13334.81543
152.056549	20081.224609
153.040634	959.543579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216809
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=emedastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216809
SCANS=5326
20.091909	155.0
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29.28413	88.0
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36.190376	94.0
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70.065002	5101.0
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147.080841	334.239685
147.365387	63.0
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203.124481	97.0
206.124939	170.0
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218.129028	3270.012939
220.145432	75.0
227.139847	54.0
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230.131104	517.0
231.159332	468.0
232.111557	104.0
232.144852	1959.0
232.176163	87.0
232.259933	60.0
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238.47403	76.0
244.142212	142.0
244.147125	194.0
244.622742	110.0
246.160309	14442.307617
246.17984	73.0
246.382263	68.0
246.974289	60.0
247.137222	88.0
247.266617	101.0
247.525009	52.0
248.155518	116.0
257.175079	96.0
260.163361	59.0
260.173492	70.0
261.159882	85.0
261.180206	62.0
272.177734	280.0
272.211243	108.0
273.168274	59.0
275.184509	612.814148
299.814026	107.0
301.203186	170.0
303.201141	100.0
303.217743	18708.0
303.348846	88.0
304.172791	109.0
304.55365	108.0
305.230042	178.0
305.936829	51.0
536.073975	52.0
1288.949219	144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216810
PEPMASS=402.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=moxifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)
INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216810
SCANS=5327
39.023758	207.811127
44.050011	137.39473
55.05431	395.687225
56.049515	380.655945
65.03875	170.563599
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81.069756	921.492188
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91.054176	164.016708
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96.08075	3639.749756
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108.080185	956.1073
110.096413	4577.850098
122.041054	131.573761
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149.056305	85.598969
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163.045349	133.74292
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184.061447	129.812531
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289.120758	125.644814
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297.104523	132.924103
298.111023	340.796692
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299.082611	89.584251
300.128479	94.30809
302.131165	1058.761719
303.12915	101.063309
305.093384	2102.507324
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323.16391	1086.786011
326.107208	147.832382
326.145172	108.843575
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327.174927	1219.669312
328.15271	142.089554
330.125122	134.297226
338.174042	155.735214
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343.170166	1001.085693
344.166473	117.681183
356.177246	228.251709
358.192108	5872.812012
364.164215	516.03595
369.146362	82.093185
371.167084	129.162567
384.170929	1974.652344
402.182129	3480.957764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216811
PEPMASS=440.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA21A092 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1
INCHI=InChI=1S/C23H23ClFN5O/c1-13(2)22-26-18-7-5-6-8-19(18)30(22)12-20(31)27-23-21(14(3)28-29(23)4)16-10-9-15(24)11-17(16)25/h5-11,13H,12H2,1-4H3,(H,27,31)
INCHIAUX=AXHVMTZWSKDPRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216811
SCANS=5328
57.046612	117.647491
83.061111	95.914627
110.069969	101.246208
119.059959	875.20575
125.096458	26.271755
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133.045502	46.958584
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143.005615	712.658875
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148.055023	121.730362
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159.101776	70.274712
161.071869	20.534449
161.107025	7382.703613
161.917862	12.851295
162.022415	20.113171
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223.042786	163.340912
224.050751	425.869049
237.043747	90.251198
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238.04892	91.878075
240.070068	922.050293
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252.046478	121.179337
252.05513	47.359459
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253.050507	61.819214
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398.117218	484.643341
438.41391	25.000971
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442.218353	56.638626
443.640564	21.378029
443.951569	31.278666
444.022308	17.275745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216813
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216813
SCANS=5330
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855.135132	11.0
871.860596	11.0
881.999756	11.0
1209.275879	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216814
PEPMASS=576.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216814
SCANS=5331
56.789181	11.0
61.464432	11.0
82.367699	11.0
84.079872	114.0
101.107887	135.0
110.095726	72.0
128.107697	132.0
136.797287	11.0
160.96994	11.0
210.96611	20.0
222.150116	462.0
244.132278	286.0
245.141327	72.0
246.074203	51.0
313.760376	11.0
355.085541	167.0
356.122162	70.0
408.960541	11.0
413.674774	11.0
507.062286	11.0
509.427551	11.0
528.937744	11.0
551.260315	11.0
748.493469	11.0
891.221985	11.0
982.298218	11.0
1055.460815	11.0
1075.269165	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216815
PEPMASS=554.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216815
SCANS=5332
32.588535	11.0
55.053329	80.0
56.049503	117.0
74.321289	106.0
84.081352	533.0
86.060089	80.0
86.439331	11.0
96.080437	104.0
98.096878	108.0
102.092575	104.0
107.049522	362.0
110.097198	714.0
112.60321	74.0
128.107697	133.0
128.113037	107.0
168.103317	91.0
175.042084	93.0
205.056351	26.0
217.06163	82.0
222.149124	775.0
240.15889	1295.0
240.172394	145.0
241.432434	25.0
242.165771	222.0
268.111816	58.0
270.106018	73.0
283.073914	69.0
283.081848	81.0
289.18158	116.0
291.161377	78.0
301.082642	67.0
315.087372	193.833359
315.097351	2476.166748
316.241272	11.0
316.492676	12.0
317.051758	34.0
436.403625	11.0
498.399384	11.0
520.27179	121.0
542.767578	11.0
555.350037	83.0
725.283752	11.0
1045.625854	11.0
1119.239014	11.0
1271.489258	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216816
PEPMASS=579.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18288911 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)
INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216816
SCANS=5333
22.633696	11.0
42.248692	11.0
67.056969	99.0
69.035271	104.0
81.034668	119.0
115.076584	145.0
122.0308	87.0
123.087952	78.0
127.036232	109.0
135.116135	207.0
154.032166	11.0
157.088013	126.0
181.081955	133.0
196.891983	115.0
197.079361	152.0
221.108902	94.0
279.160828	86.0
307.154816	68.0
335.21109	85.0
351.217743	198.0
382.691193	22.0
429.185944	53.0
430.853485	21.0
433.292206	30.0
521.1427	13.0
562.147705	58.0
562.259399	59.0
579.180786	1362.007324
579.305664	63.0
579.403931	34.0
839.700012	11.0
875.091309	11.0
991.613831	11.0
1175.542725	11.0
1290.128052	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216817
PEPMASS=557.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18288911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)
INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216817
SCANS=5334
44.013649	2258.656738
44.017616	120.647873
77.019783	390.168884
77.039436	364.730164
104.050018	920.969543
109.1026	64.018127
117.050438	427.287415
118.064545	799.848633
135.037643	73.024162
136.054932	78.329979
141.049805	291.16687
143.058029	155.019684
143.063278	75.79332
144.060913	88.346085
146.059509	6770.852539
146.072495	180.883209
161.055527	156.241379
163.087769	70.275604
167.056244	92.012085
171.056137	241.16687
181.063065	265.424622
192.080383	439.124573
205.07547	125.052361
206.07869	88.338036
220.869202	37.352127
221.054199	85.116798
221.093338	106.299774
221.107513	63900.605469
221.124573	338.683838
221.552216	17.325949
221.99649	29.684118
222.09137	1324.626831
222.459274	13.002014
222.820175	20.659954
222.981506	23.692175
223.54129	13.331991
237.101913	839.171692
244.074615	557.120483
247.054794	107.392403
248.119873	947.302124
249.020569	72.360184
249.032135	42.977848
249.072632	64.625717
249.102615	47231.515625
249.256912	31.680092
249.560349	33.985905
249.570267	45.963753
249.770462	37.991943
250.088272	21.987917
250.253891	13.006042
250.820694	46.350113
250.83728	20.352129
250.911911	41.325951
251.121765	101.014099
266.129425	2764.225586
272.071106	424.973816
292.075409	1641.525391
292.103699	87.670021
540.171997	6883.285156
557.199219	247.943619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216818
PEPMASS=536.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
INCHI=InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)
INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216818
SCANS=5335
55.054367	1987.146362
58.065182	2270.95874
69.034828	202.797974
88.075699	770.174683
99.063034	241.101501
112.075058	119.859444
127.035561	1192.538696
169.095932	50.577362
171.112564	1502.781738
177.032303	5179.722168
232.075943	259.000946
277.141968	70.838951
303.111633	57.176178
320.094055	82.015129
338.083313	1072.703247
416.156738	62.60762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216819
PEPMASS=558.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
INCHI=InChI=1S/C23H29F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-18,20,29H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)
INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216819
SCANS=5336
38.963432	18.291655
43.018726	60.153107
91.05619	18.117105
93.070396	40.520725
95.049866	22.380026
95.085114	34.462505
96.078918	30.53721
97.043846	11.979265
97.063599	26.391054
109.063622	50.168629
111.080261	41.697533
117.050423	11.841275
121.062752	30.365107
121.100883	25.04854
123.040581	78.717567
123.080238	97.608513
127.076958	24.59284
136.070801	16.168575
141.091675	48.645287
155.106125	21.275253
161.044067	58.104141
162.101776	24.595102
165.090988	22.432032
175.110016	14.087474
177.038406	21.300434
181.085556	10.648317
191.106689	28.215107
193.09758	25.153578
221.108704	371.465546
230.089127	13.083711
247.105179	509.604218
248.104034	41.404984
249.102432	232.658691
253.142166	24.219114
255.116409	15.365916
262.116516	20.422617
280.061371	81.075462
295.189819	24.851271
310.09671	11.867199
365.115601	20.62385
366.115967	18.111807
438.134949	44.144695
438.141022	35.49321
501.108215	32.126095
558.162964	29.787472
558.16925	1257.260376
558.194641	22.292458
558.236267	18.355492
559.164612	91.969246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216820
PEPMASS=424.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3
INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216820
SCANS=5337
43.019596	118.855606
55.017986	125.471245
67.054398	67.133591
77.039505	146.376801
79.05323	154.654205
91.054764	235.466705
93.06955	459.228851
95.049271	169.693954
95.085152	342.792664
105.068893	225.888016
107.085472	408.180634
109.10041	68.963715
111.080101	124.900482
121.06636	248.228958
121.100883	189.749847
123.079788	203.386917
125.057816	32.533184
133.102615	62.748859
135.079636	70.74794
135.116943	381.036591
145.101578	526.974548
163.112106	1107.338989
221.154037	177.551239
298.14743	30.240953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216821
PEPMASS=402.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3
INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216821
SCANS=5338
43.01775	200.21965
55.017357	114.36454
55.054348	264.369263
56.049706	1031.338013
67.054291	251.697998
68.050804	147.175797
69.070274	102.124878
70.064774	172.34343
71.049759	71.199333
77.039497	230.984879
79.053841	369.835571
79.538574	14.107127
81.070305	299.808868
82.037331	68.378403
91.054893	184.571014
93.070084	1246.376099
94.064941	117.469009
95.049301	233.507065
95.085327	478.58194
96.08065	675.408997
97.064537	188.296982
99.044662	111.446571
105.070251	692.055847
105.080849	59.94323
107.015213	302.123108
107.085281	566.87793
108.080589	327.734406
108.094765	49.517506
109.066582	159.423416
109.099899	197.398758
111.044495	66.477776
111.080872	135.721375
117.068634	163.157364
119.058838	86.387115
119.085541	286.470184
120.080406	113.163467
121.06459	59.269527
121.10154	281.12915
122.096703	207.324203
122.111244	60.7187
123.079941	343.669861
129.071213	74.752869
130.078033	91.709984
133.101746	208.742783
135.080429	329.25531
135.116318	406.701538
136.042786	5877.673828
137.093018	165.135422
138.03688	212.932861
139.075333	50.948124
143.087479	74.93383
145.100739	401.366364
147.082321	99.377632
148.043427	247.465836
149.09642	458.335358
151.110931	121.70446
161.098984	66.449303
163.112015	1237.506348
164.037247	56.710777
165.127502	161.14122
174.057587	328.251007
175.066269	332.119324
176.149292	53.503143
177.125122	91.190559
178.160294	45.036572
179.141922	151.497849
188.075409	243.544342
193.147675	82.467461
201.081009	114.482376
204.069366	61.701481
214.090363	128.366226
223.134155	127.410027
270.115479	922.61322
270.155212	139.631607
284.131897	123.2407
285.139923	318.86142
298.148315	174.97673
356.18631	68.137398
358.168915	616.334229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216822
PEPMASS=457.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR-106541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1
INCHI=InChI=1S/C24H34F2O4S/c1-5-6-20-29-19-11-14-15-10-17(25)16-9-13(27)7-8-21(16,2)23(15,26)18(28)12-22(14,3)24(19,30-20)31-4/h9,14-15,17-20,28H,5-8,10-12H2,1-4H3
INCHIAUX=QGBIFMJAQARMNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216822
SCANS=5339
41.039574	98.0
43.018337	539.0
44.979385	159.0
55.017761	218.0
55.054447	339.0
59.06023	237.0
61.010788	1151.0
67.054115	372.0
69.033348	200.0
69.070503	173.0
71.049927	331.0
74.990547	468.0
75.025856	566.446289
77.037674	509.505615
79.054474	745.612366
81.069832	650.0
85.06385	233.0
87.025558	296.0
91.054771	238.0
93.069176	630.0
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101.04023	1137.693115
103.021049	1330.672119
103.057663	570.0
105.070396	941.0
107.047577	240.0
107.08577	440.0
109.064583	674.0
111.044197	171.0
113.041748	296.0
119.084793	713.0
121.064857	637.0
123.059837	415.0
123.082184	240.0
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129.070251	408.0
131.084976	424.0
133.066467	369.0
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137.076126	521.0
139.055191	532.0
141.03653	283.0
141.069977	821.137939
143.085297	457.814148
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149.077103	369.0
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153.072678	186.0
155.085861	365.0
157.032898	211.0
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161.072372	207.0
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163.09169	252.0
165.071198	365.0
167.051407	163.0
167.083542	228.929901
169.069931	221.0
169.101212	336.0
171.080429	223.0
175.069092	67.0
179.086243	483.0
181.083405	164.0
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183.101715	87.0
183.114624	412.0
185.062164	128.0
185.09433	360.0
187.074234	187.0
193.100082	501.0
195.117035	299.0
197.098969	300.0
199.09256	1577.0
199.109863	368.0
205.099808	152.0
207.081772	512.0
207.119095	557.84021
209.093109	103.0
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213.106735	120.0
215.143494	189.0
218.108795	161.0
219.117401	327.0
221.098267	174.0
223.110626	506.259003
223.148575	383.533325
226.132599	99.0
229.138474	206.0
231.114822	103.0
233.132614	294.0
234.128281	92.0
235.114639	107.0
237.093552	76.0
237.120377	193.019104
237.127777	354.980896
239.106964	218.0
239.125656	301.0
241.123535	178.0
243.111893	187.0
245.13208	388.789154
247.11351	195.0
251.142822	892.124146
253.119186	157.0
255.139343	362.0
256.125854	172.0
257.094513	102.0
257.130219	276.667999
259.113098	93.0
261.124542	271.752167
261.132294	214.247833
261.136017	170.0
269.156006	159.0
271.147583	909.0
273.130371	170.0
275.144653	194.0
279.137817	1175.352905
287.141998	95.0
289.160217	97.0
291.141235	164.0
291.155548	393.0
293.131287	172.015625
297.150299	354.0
299.144012	1098.045166
299.153137	416.954803
306.109711	96.0
309.170258	77.0
317.15451	911.0
317.16922	84.0
319.150726	1307.116455
321.130951	821.0
323.129089	168.0
327.137085	262.601074
337.154663	261.829559
337.161194	306.170441
341.137634	699.0
345.1521	207.0
347.146942	170.27272
365.158447	728.397278
366.14444	105.0
389.213959	148.0
457.22348	3858.691162
459.662842	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216823
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374750-30-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)
INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216823
SCANS=5340
41.317665	33.457287
43.022114	115.822144
43.031067	31.814287
55.030781	123.074883
55.057911	76.256912
57.03648	58.650414
61.030777	80.711723
71.014793	50.394356
73.048805	30.939716
83.025391	47.325695
83.048637	97.734222
85.028725	157.781357
107.035576	45.323055
109.049477	126.986053
110.035568	1091.213867
111.045013	193.351334
128.047745	23.053516
131.087631	18.839987
134.046844	113.882683
135.030182	3698.564941
135.767441	11.603389
136.028488	81.157845
152.05661	7012.560547
152.070007	98.342758
153.042404	237.999725
153.054596	56.413773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216824
PEPMASS=286.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1792180-81-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CC(Nc2c3cc[nH]c3ncn2)CCC1C
INCHI=InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)
INCHIAUX=CBRJPFGIXUFMTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216824
SCANS=5341
30.095203	35.332493
39.025448	144.222061
41.042915	24.261023
42.036991	63.735744
43.020306	102.434296
43.056721	31.993484
44.052277	1037.726685
44.057682	69.318466
45.049149	71.944008
53.040222	295.059448
55.010288	73.187508
55.020054	5073.617676
55.025681	179.961411
55.056515	3216.943115
55.064426	29.042307
55.900448	11.881841
55.983459	53.001789
56.051682	4623.484375
56.338291	24.618931
65.039894	106.847046
67.057381	40.507195
68.051086	709.270203
69.071892	1116.409912
70.066734	607.869629
71.086281	51.027729
72.045906	296.366394
77.039978	239.964813
78.035233	46.180119
79.055634	1544.286621
79.839203	50.533222
80.051743	63.524296
81.060135	130.066238
81.071228	4615.27002
81.079933	52.942921
82.06649	202.157806
84.046089	180.296814
93.044876	54.130421
94.067123	127.700409
95.06604	54.233898
96.045204	883.88446
96.081482	511.216248
98.060829	587.765686
98.097412	36686.398438
98.108826	319.602875
98.385826	12.289533
98.570808	18.776733
98.635727	34.384457
98.803131	22.70513
98.921234	26.593639
99.083412	59.797531
99.093712	165.744324
99.243645	17.881441
105.045586	45.022022
105.069672	22.376505
108.056862	323.787354
110.060562	507.665009
117.998856	17.227131
118.040474	855.097534
132.054428	131.111771
133.062759	91.351463
134.097061	145.072113
135.066803	1171.3927
135.073944	95.917801
135.081284	95.806999
136.050293	63.201031
146.069687	221.54599
151.963211	61.63525
152.107086	7282.268555
152.121689	29.17507
153.105133	152.169495
158.071991	65.021187
159.066452	6928.277832
159.080658	127.384666
160.079803	84.819633
161.083374	108.167053
172.076019	162.873016
173.082672	626.367249
185.081375	27.303507
189.075989	123.706329
212.094437	25.045275
215.128952	8610.839844
215.147614	59.833241
215.163605	41.378761
216.125427	27.633312
232.15625	428.799225
248.14151	47.908546
268.156525	322.365204
286.165955	10021.490234
286.179626	44.227413
286.188232	34.046036
287.147369	38.102188
287.177612	102.073898
287.383453	23.391563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216825
PEPMASS=386.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denibulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(Sc3ccc(NC(=O)C(C)N)cc3)cc2)[nH]1
INCHI=InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)
INCHIAUX=GAOHLWCIAJNSEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216825
SCANS=5342
44.052368	1623.056763
44.061691	93.31678
44.643356	22.509401
80.049965	142.80455
119.069885	125.292305
124.022026	2067.481934
150.038742	145.431351
159.04306	475.120209
161.019592	108.053566
190.005936	784.291382
222.031815	366.712708
283.065155	7748.563477
283.085083	81.377792
309.086395	77.515083
315.091156	5762.459961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216826
PEPMASS=413.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziprasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
INCHI=InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
INCHIAUX=MVWVFYHBGMAFLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216826
SCANS=5343
43.020935	36.256283
61.980804	49.443371
74.007652	52.619377
81.070641	15.264132
95.086967	38.205666
97.066055	44.550659
103.055298	282.841705
123.080971	82.778221
129.069077	33.237942
129.840897	12.36708
130.06459	438.015472
131.073486	610.031738
134.007278	65.555428
136.021744	63.659618
139.032166	146.152069
150.037506	128.821777
158.059601	337.363068
159.068008	1793.159302
159.084671	38.254936
161.096817	29.443531
166.041748	1727.835938
168.039215	124.064293
177.047806	1394.389648
179.039398	39.601597
179.066086	14.259328
179.103943	12.301358
194.017212	29.887112
194.036179	7687.852539
194.061493	36.536392
194.072617	20.033628
195.043625	212.427399
196.034393	844.767273
201.100204	39.878201
220.090439	363.043274
231.095917	30.628014
232.090927	72.352386
237.079514	109.704918
239.074738	41.277733
257.094971	11.139927
277.141266	17.534109
353.158844	26.386208
413.119629	1964.105591
415.115021	172.13031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216827
PEPMASS=351.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153607-44-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CC2CCN1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C22H26N2O2/c1-2-5-19-17(4-1)16-18(19)8-9-23-10-12-24(13-11-23)20-6-3-7-21-22(20)26-15-14-25-21/h1-7,18H,8-16H2
INCHIAUX=DHYRQVXQZAGWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216827
SCANS=5344
38.38892	11.0
42.036858	444.0
44.054363	116.0
50.017391	157.0
53.040672	137.0
56.052685	131.0
56.456715	47.0
58.067005	107.0
63.388359	140.0
64.094322	100.0
68.051323	85.0
69.360916	11.0
70.066856	1914.712158
70.074066	160.236359
70.079544	31.0
72.16156	109.0
74.311966	18.0
77.039467	473.470581
79.055504	201.0
80.049377	94.0
82.06514	166.0
82.074219	33.0
83.504646	13.0
84.081146	95.0
89.072556	120.0
89.078484	118.0
91.054939	5290.334473
91.064613	244.053757
91.134308	39.0
91.377357	27.0
91.608704	11.0
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103.055984	708.0
104.051491	80.0
105.07061	1930.127686
106.064194	217.0
106.956795	44.0
107.010399	133.0
107.015274	81.0
107.034775	119.0
107.04998	208.0
109.086967	76.0
115.055511	505.952393
116.062302	1417.691284
116.068253	129.308716
118.02578	104.0
119.086021	118.0
120.043785	191.0
122.060852	97.0
123.079788	106.0
124.658203	11.0
129.070206	808.74231
130.065674	86.0
131.085693	3875.675781
131.099426	89.0
131.106628	41.0
131.778259	11.0
133.103119	134.0
134.001556	13.0
135.044556	237.0
139.140518	56.0
145.079056	95.0
147.055389	152.0
150.048874	101.0
151.064468	61.0
157.088181	79.0
162.054077	1159.271973
164.069504	106.0
164.081573	22.0
174.127609	323.0
175.08577	85.0
177.078033	323.0
178.085251	1328.99353
178.101639	11.0
186.125565	99.0
186.408508	11.0
188.142334	174.0
190.086136	2064.0
191.066879	25.0
191.080185	156.0
191.225403	11.0
191.297073	100.0
191.425262	30.0
202.087097	71.0
202.156311	30.0
203.080872	191.0
204.079086	49.0
204.099274	22.0
204.108261	135.0
206.119186	79.0
209.340347	11.0
217.096527	575.0
218.10408	2613.951416
218.12059	33.0
218.194504	48.0
219.346741	34.0
231.11232	52.0
233.119293	125.0
233.127701	730.0
245.125702	199.0
275.858948	11.0
292.709869	11.0
295.160217	61.0
302.222992	11.0
319.276337	11.0
349.191376	99.0
350.554504	57.0
351.195862	197.0
351.206696	1281.004639
352.216644	171.0
353.557404	11.0
408.471771	11.0
449.406494	11.0
484.907776	11.0
497.088074	11.0
517.405029	11.0
524.76178	11.0
528.105835	11.0
591.229614	11.0
600.291748	12.0
1050.785889	130.0
1145.772705	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216828
PEPMASS=313.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=106891-93-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cn(C2CC2)c2cc(-n3cccc3)c(F)cc2c1=O
INCHI=InChI=1S/C17H13FN2O3/c18-13-7-11-14(8-15(13)19-5-1-2-6-19)20(10-3-4-10)9-12(16(11)21)17(22)23/h1-2,5-10H,3-4H2,(H,22,23)
INCHIAUX=ISJRMOARTUIEPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216828
SCANS=5345
41.041389	44.233128
65.039627	26.815365
67.056618	22.133257
79.056816	50.150089
91.054863	43.956249
99.045609	24.841238
105.069672	74.11261
171.048523	38.557682
178.053436	53.812611
198.05867	47.193398
212.073898	38.302593
215.027557	31.349012
217.042175	48.775604
226.055069	74.035088
227.097885	26.94875
238.078735	13.831656
252.072495	26.481026
254.048584	487.793335
267.05188	36.232338
295.087585	1165.118774
313.096771	34.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216829
PEPMASS=560.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2608204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1
INCHI=InChI=1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)
INCHIAUX=QIIVJLHCZUTGSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216829
SCANS=5346
39.026478	84.354523
41.307583	14.64064
55.056087	51.140423
56.060539	27.674526
61.012409	545.542603
61.805992	12.656448
67.056313	357.420685
68.051125	83.343735
69.071159	101.092476
70.05851	30.192341
70.066612	7993.575684
70.076172	92.271103
71.063377	84.58149
71.074608	579.436218
77.039185	65.507988
79.055183	169.970749
81.070679	571.810059
84.082085	16376.204102
84.088013	142.866135
84.092049	203.184738
84.2211	24.684149
86.456299	45.322067
89.006889	1887.629883
89.018623	14.090701
93.069939	110.084984
95.086853	2979.960693
98.097473	3033.548584
98.104256	97.255852
98.112747	38.931953
101.018806	39.246643
102.038078	128.735275
105.003235	80.656174
105.069244	85.840561
107.051109	118.598686
109.06546	49.898567
115.054604	592.695496
118.073875	58.859882
119.049446	792.794983
121.102562	140.956985
126.036781	15.47782
128.063431	158.116562
129.070541	659.777039
129.827805	17.116913
130.058578	40.047955
130.068924	22248.296875
130.07901	92.108192
130.093277	22.925993
130.28894	26.367256
130.56636	11.697658
130.942566	17.621405
130.974197	35.013454
131.049271	39.009579
131.054382	13.906776
131.067322	314.458282
131.086197	245.84996
141.068817	328.188751
143.049759	170.761032
144.986877	34.234058
146.072021	45.012955
148.02095	42.031021
148.024155	19.676672
151.021362	63.243542
155.05011	52.115101
155.086197	370.864105
157.064651	118.424446
159.103165	13.245872
167.085526	73.929825
168.085388	45.692295
169.094406	47.339771
169.101288	157.748505
180.070633	53.207031
181.048584	18.927164
181.1017	99.486885
183.113907	75.235573
183.121063	79.88887
196.125168	45.538628
197.132553	1135.621582
199.147217	84.860451
207.046631	2613.221436
207.057755	110.791817
207.11673	38.003586
208.12323	51.125214
209.044327	50.046368
209.063995	269.353973
209.13179	544.428833
215.146332	102.67627
221.065384	18.85393
224.381073	20.922905
226.134933	799.008362
235.035065	22.180861
235.04277	792.216309
245.098145	73.03701
246.101212	41.697094
247.08136	51.984032
251.070419	19.730503
261.097473	20.869366
265.09137	72.250237
303.140594	2529.049316
303.162537	19.087347
304.136871	83.530106
304.163574	24.220064
313.127472	275.201813
331.136627	2087.151611
331.1586	32.174469
333.13269	27.37307
461.10498	44.955322
560.205933	1791.025757
560.252563	28.529533
562.238647	41.821388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216830
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216830
SCANS=5347
55.031258	1483.764893
70.041481	5128.210938
82.041138	5373.538086
82.050774	177.199738
84.056671	94.465187
86.01799	63.011116
89.049271	108.806396
115.037094	181.200027
116.050423	1415.638062
127.035805	46444.832031
127.049355	503.750214
127.97921	35.549358
133.010361	400.343597
140.030624	553.60199
141.015091	703.112
154.046127	3428.130371
155.030334	4958.461914
155.148239	23.523348
159.013031	378.149811
160.021759	1699.886963
165.052719	327.437012
169.057236	679.793945
172.019623	102.488708
182.08699	84.939583
187.033783	345.734711
197.052551	1215.781494
204.055054	53.649307
212.037552	21.639801
213.04834	5148.241211
213.065369	19.762543
213.942032	62.691048
214.073227	130.106003
215.063675	9544.641602
215.075592	85.553558
215.088593	71.214409
215.669769	15.757991
216.057831	90.833794
224.063141	47729.71875
224.080688	248.536514
224.508179	26.08724
225.50766	17.899599
225.644424	30.473053
225.988449	21.051279
226.074539	17.426609
321.083405	92.926529
331.069244	72.571457
336.045929	71.252586
339.079407	63.837322
340.079987	33.056702
341.08786	113.341675
351.076355	3349.710693
352.072418	183.210663
355.069305	144.644791
369.0867	12533.398438
369.107788	144.487335
370.137665	12.85702
420.110718	97.003548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216831
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=emedastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21
INCHI=InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
INCHIAUX=KBUZBQVCBVDWKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216831
SCANS=5348
42.036652	593.432495
43.020191	139.839966
44.052197	1212.405884
45.027294	29.833555
45.036083	3705.718506
45.043892	134.199799
56.052299	230.165863
58.066891	404.758881
65.041031	126.687477
68.050713	100.605728
70.054886	77.505714
70.066879	2637.032715
70.071655	80.498772
72.082512	5057.639648
72.094337	131.850143
73.065742	173.396362
82.066383	309.528595
84.082512	110.768875
92.050728	123.185966
96.082108	379.739014
98.08532	127.778778
98.097763	635.342529
99.079933	29.851269
102.033791	126.005447
115.124435	94.869789
118.052765	269.521393
119.06163	1031.239502
120.341614	13.600308
129.044083	87.524216
131.060745	253.360626
132.055359	65.582588
132.06926	647.73999
133.063614	1764.295288
145.060379	57.436161
145.076401	144.048294
146.071335	2043.157104
155.061111	135.381378
158.072693	275.567932
159.078644	585.354309
171.092392	140.988022
172.087158	1017.490295
174.102036	3223.520264
186.100998	388.263306
188.118469	68.724899
189.098572	48.015026
190.097931	152.256775
191.116302	187.224564
200.118332	1501.206543
202.134186	137.48558
205.121475	60.982613
206.128204	108.703094
218.128326	1863.295532
219.488129	15.783879
231.159882	477.080963
232.143799	1861.556641
244.141403	76.163559
246.160065	10436.009766
246.179398	57.664566
248.077072	24.041851
257.175842	63.349758
272.17569	523.662964
275.188599	459.906128
301.198639	297.809357
303.21759	14020.746094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216832
PEPMASS=267.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYCLIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
INCHIAUX=UVKZSORBKUEBAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216832
SCANS=5349
29.828201	29.982594
91.054863	71.160172
99.091881	115.579414
115.054008	788.885376
128.061905	1787.681763
128.071472	157.538773
139.054459	117.570816
141.069901	1798.049561
151.054214	2139.456299
151.076416	67.329857
152.035843	53.825829
152.044067	72.129089
152.061996	29261.900391
152.071777	87.834343
152.076401	119.903152
153.304214	30.349339
153.497467	13.019666
165.048676	66.910652
165.069611	22619.457031
165.079361	325.444916
165.084961	153.493225
166.086716	314.518433
166.620895	18.651968
166.820236	43.474319
166.922394	35.59351
167.058609	71.070068
167.067657	39.422718
167.085495	64223.316406
167.1017	466.825928
167.462677	67.979645
167.471344	52.813549
167.665176	17.017443
167.743179	13.079337
167.929474	30.167749
167.980621	18.410372
168.070847	16.676508
168.078903	42.179638
168.098587	113.786186
168.281235	16.707102
168.393372	27.581429
168.871765	28.920868
179.059479	147.906342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216833
PEPMASS=440.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA21A092 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)c(NC(=O)Cn2c(C(C)C)nc3ccccc32)c1-c1c(F)cc(Cl)cc1
INCHI=InChI=1S/C23H23ClFN5O/c1-13(2)22-26-18-7-5-6-8-19(18)30(22)12-20(31)27-23-21(14(3)28-29(23)4)16-10-9-15(24)11-17(16)25/h5-11,13H,12H2,1-4H3,(H,27,31)
INCHIAUX=AXHVMTZWSKDPRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216833
SCANS=5350
41.91489	44.87508
42.036705	144.93779
56.052082	123.483223
57.047096	92.34861
68.051025	56.265644
69.046043	63.319485
83.025764	145.784912
83.063202	63.034386
92.050598	219.857239
95.061623	128.007492
106.066925	125.001823
110.070045	122.480743
117.057549	19.813404
119.06086	970.662598
131.061035	1472.085815
133.077042	956.599731
134.05336	79.952751
135.04805	363.037659
143.00563	509.554321
145.075394	733.126282
146.083923	2959.470215
146.111023	27.736053
147.059769	68.834686
147.081207	60.166004
148.055527	268.473724
148.069031	56.008911
149.063614	434.885742
149.073151	49.650768
155.007034	251.381485
156.000427	511.164124
157.076324	303.142029
157.087112	13.24054
158.083832	885.460938
159.05542	487.588074
159.091019	3342.058838
161.03688	19.657238
161.063705	205.367477
161.107376	9645.486328
161.119827	219.363281
167.007111	140.333817
170.015915	257.543091
172.016907	46.113628
173.107269	3227.26709
174.072617	194.837662
174.084518	53.871002
175.122574	377.438202
182.017059	279.935822
184.014572	80.401588
184.032898	139.030167
186.058304	265.837372
187.087128	113.073074
188.074677	112.527435
194.016266	243.037918
196.022659	71.973061
196.032379	195.763458
198.015213	107.590004
201.103119	2810.805908
202.078888	125.274391
202.098648	72.260201
203.034866	54.487164
203.06221	153.968765
203.085205	102.538116
203.091919	53.735748
204.07251	90.989113
208.020996	66.642212
208.03096	229.041992
209.041733	120.621933
210.978012	12.538045
211.04274	626.970581
212.025528	83.402901
216.092377	382.714661
218.042603	67.381653
219.031631	68.624763
219.124619	36.448124
221.02919	57.203323
223.043152	13.813403
224.050201	599.993347
224.062515	37.665009
225.041519	40.026409
232.064697	163.740128
233.064514	24.790249
235.045792	27.250734
236.04744	72.837616
237.057175	140.657425
238.05484	40.287663
239.039307	84.083023
240.070694	1383.810547
241.068436	64.220222
242.067444	334.751801
245.09613	560.102783
245.104996	41.44001
252.049896	117.94043
252.069824	4222.644531
253.055344	53.376244
266.048492	243.929565
280.064117	1276.91626
282.062744	277.921448
398.11908	388.322845
440.164734	35636.1875
440.188782	323.839508
440.725525	17.124357
441.119263	57.518848
441.704529	63.468754
442.136017	18.723953
442.189911	66.598083
442.217102	10.331158
442.403778	32.986687
443.169861	62.020245
443.243164	39.414074
443.363922	21.961287
709.132996	14.553382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216834
PEPMASS=335.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=proglumide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216834
SCANS=5351
41.041763	413.969757
43.0588	193.485352
51.024414	230.361572
56.051407	693.44104
60.082962	1344.134766
77.040131	8298.057617
77.050255	159.297897
79.055031	50.290482
84.045433	6478.847656
84.729111	53.871239
90.654465	70.416992
95.04985	354.930847
102.128578	9326.671875
105.034317	35007.613281
105.046021	393.444214
105.562866	33.624184
105.584595	26.014793
105.711494	29.551294
105.822075	19.640408
105.882088	36.126183
106.111702	30.003141
106.713173	28.982916
160.074188	152.34404
206.079834	800.730347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216835
PEPMASS=357.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=proglumide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
INCHI=InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
INCHIAUX=DGMKFQYCZXERLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216835
SCANS=5352
114.092575	35.013836
188.152695	23.277893
256.057922	78.115356
357.179108	172.58902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216836
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216836
SCANS=5353
24.67243	11.0
58.514256	108.0
70.332199	11.0
80.049492	334.0
87.99527	85.0
116.049744	50.0
116.054825	120.0
117.002548	73.0
122.973518	11.0
135.092804	159.0
140.047928	84.0
142.034363	109.0
143.765396	11.0
153.070953	297.0
153.172012	11.0
153.685593	54.0
154.065506	76.0
154.512253	11.0
163.057159	89.0
164.061462	121.0
169.055725	80.0
169.885834	11.0
171.06813	613.286194
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538.668274	11.0
618.544678	11.0
654.037598	11.0
978.853027	11.0
1133.278198	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216838
PEPMASS=554.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216838
SCANS=5355
34.178284	72.280968
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209.083649	39.901993
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217.060013	81.368591
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240.15947	14155.30957
240.1763	61.312984
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254.08078	133.771286
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283.071747	760.662231
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315.118042	198.511124
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317.953094	21.346024
387.151886	74.322418
522.214722	84.107292
554.251953	258.550812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216839
PEPMASS=576.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160310 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216839
SCANS=5356
84.08152	303.68515
123.079788	119.882652
222.149323	456.1492
244.126984	323.007935
369.165314	10.490315
576.219788	288.888489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216840
PEPMASS=579.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18288911 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)N=C(c2ccccc2)c2ccccc21
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INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216840
SCANS=5357
21.182758	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216841
PEPMASS=557.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18288911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AYOUDDAETNMCBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216841
SCANS=5358
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557.196472	617.65271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216842
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDACi-01 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZBYQBWHQMGPCBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216842
SCANS=5359
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313.097321	185.756943
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331.126984	36.697582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216843
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1
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INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216843
SCANS=5360
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1193.107788	11.0
1201.040161	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216844
PEPMASS=536.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VBY-825 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PPUXXDKQNAHHON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216844
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423.135223	84.188026
516.178528	67.67054
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537.299622	57.561295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216845
PEPMASS=424.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216845
SCANS=5362
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221.152908	134.000809
277.141357	45.073963
356.187897	84.136444
356.197876	44.099598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216846
PEPMASS=402.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=artemisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4
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INCHIAUX=FDMUNKXWYMSZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216846
SCANS=5363
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284.12973	157.028366
285.141052	202.130478
298.14856	95.878754
357.19516	52.095196
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216847
PEPMASS=457.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RPR-106541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(SC)O1
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INCHIAUX=QGBIFMJAQARMNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216847
SCANS=5364
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216848
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216848
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216849
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SUWZHLCNFQWNPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216849
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202.122879	70.852501
203.093033	161.446823
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210.09111	528.050232
212.107819	1239.632446
212.117767	123.808456
213.100891	325.920715
214.121902	154.444855
216.102203	344.783875
217.012833	32.850807
221.105194	23.611729
221.120239	50.291664
224.107986	454.95047
227.117981	304.950012
227.129227	45.579441
228.102844	83.152649
233.110199	74.233192
236.106125	157.527374
238.121857	180.840866
240.138687	500.35791
241.133606	1319.970703
242.152618	109.836334
249.153198	41.669315
250.122375	91.79702
252.138199	311.00174
253.134445	92.487915
255.112381	66.770607
258.146698	50.005085
264.131317	77.003838
264.140381	54.733391
265.134125	456.28009
266.147034	71.51358
266.154022	206.740417
267.149567	1886.147339
268.163055	154.798279
268.170563	56.07795
269.175415	112.033539
278.152771	51.294582
278.176941	139.505371
279.152588	45.921612
280.170227	682.619629
282.183868	234.226822
294.172089	109.741539
294.186279	809.174805
295.180359	1937.41394
295.191925	179.398132
306.186035	68.424767
311.214386	46.852917
312.199249	245.661057
313.189514	249.898865
313.226318	593.847412
321.193726	95.461212
323.21228	8658.767578
323.228424	82.429764
341.222717	22805.662109
341.247131	121.739677
342.263794	35.253891
342.809937	26.884253
342.929932	18.501902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216850
PEPMASS=340.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AX-024 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1
INCHI=InChI=1S/C21H22FNO2/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13-14H2,1H3
INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216850
SCANS=5367
41.039066	78.709579
43.018394	480.641663
45.033726	137.362366
51.022942	81.471809
54.009281	65.405998
55.018036	313.847778
65.0383	415.920197
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81.034119	198.743668
82.005653	49.583736
83.028374	109.289452
85.02874	340.5289
89.03833	51.031319
91.054451	1626.925293
91.066475	28.561613
92.02417	77.063728
93.070511	86.908058
95.028809	291.629272
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101.037857	63.037155
102.044739	95.218452
103.054024	227.875931
106.041016	65.948364
107.048264	1096.056763
107.057854	55.792068
108.057106	360.608368
109.027718	650.682312
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113.042053	42.002144
115.054245	1126.505615
117.069626	89.329857
119.047607	52.049107
120.035301	42.12196
121.02861	39.618069
121.044243	405.259338
121.064621	3324.116943
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123.036285	43.329304
123.04393	3278.674072
123.060898	279.100342
127.0532	425.791443
129.045029	72.40799
130.041138	251.800552
133.033066	59.219196
133.044708	12753.835938
133.056549	47.729355
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135.060394	913.184875
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147.044296	186.353958
147.060181	2172.328613
152.060364	43.684479
155.058762	46.962574
158.071884	62.119831
159.060593	289.004456
161.039337	285.108887
161.056137	39.409286
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165.070114	237.778107
170.052719	131.402603
171.061737	217.576263
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178.077469	300.000977
183.059921	2179.994385
184.071915	59.915142
185.070679	28.612888
185.076508	197.143845
189.068954	620.942078
191.084137	79.658043
193.05838	40.522575
194.051544	38.693573
195.059616	96.571724
196.067795	335.520813
197.067871	56.801296
197.076202	624.703613
197.088654	47.84127
198.074036	53.429905
199.054459	114.050972
203.084991	198.410202
205.064072	95.057335
206.071701	228.22377
207.061249	667.831482
208.08168	33.76022
208.090607	60.09449
209.075714	4653.411621
209.090225	69.42762
210.0755	137.330643
210.09726	63.084381
211.054489	303.499237
213.107147	131.878693
213.860382	38.178814
218.067993	29.840206
218.074036	82.171257
219.060074	364.876099
220.068115	532.576416
220.08812	27.684912
221.057266	48.683807
221.095657	335.243408
223.05072	53.117184
223.090195	157.631409
225.071808	231.603317
226.078537	3430.569336
227.077652	75.341682
231.080933	77.494133
233.076401	185.373993
234.067642	244.437851
235.056335	37.4944
236.054916	152.472992
236.063263	1695.480347
237.070572	2410.419189
239.051788	42.704948
240.053223	171.090958
240.094849	78.90094
241.102295	8927.661133
241.113739	114.164444
241.1259	27.865538
242.112122	27.797256
249.090332	401.180573
249.094528	28.921921
250.081131	36.003372
251.085846	1149.74292
252.058868	29.363916
252.093994	203.449692
253.065186	568.129028
254.073456	4171.368164
255.099045	30.973824
267.077454	42.938629
267.083771	123.938377
269.097046	15734.554688
269.117584	83.838516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216851
PEPMASS=410.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trifluperidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(O)(c2cc(C(F)(F)F)ccc2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
INCHIAUX=GPMXUUPHFNMNDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216851
SCANS=5368
95.028038	374.835999
95.033157	101.94442
113.038589	66.463966
123.023842	8148.501465
123.035072	220.759216
123.916725	38.951298
165.070648	5456.334961
166.078842	17.543121
194.098816	69.91069
228.098099	20.381794
230.116608	70.559135
246.110672	28.257713
392.162903	844.295532
410.171997	133.381104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216852
PEPMASS=462.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216852
SCANS=5369
24.823372	95.0
33.303242	11.0
55.053043	248.0
63.024124	87.0
67.054047	148.0
98.096024	354.921051
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124.114006	92.0
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328.187286	907.243408
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329.443085	40.0
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462.253784	64.372551
464.413696	36.0
586.053894	119.0
590.858276	11.0
1016.996643	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216853
PEPMASS=386.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216853
SCANS=5370
46.066059	170.112106
58.065559	3399.68335
72.082069	125.291595
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100.112015	876.646362
117.069687	104.425163
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120.055618	52.647209
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141.070374	177.619965
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152.061905	2496.230469
159.080475	198.684189
165.069687	1560.783813
166.986984	48.427532
166.996826	42.751904
167.018723	41.348362
167.085388	82791.304688
167.100357	991.228455
167.117111	22.112421
167.195541	53.850861
167.459427	149.129578
167.46759	77.339706
167.79631	33.288643
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167.957199	34.295921
168.015717	20.039322
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168.112244	83.494759
168.148468	11.193542
168.185822	23.042234
168.458282	28.947329
168.531403	31.328703
168.575668	33.167412
168.744476	31.13896
170.344467	10.84682
173.097	78.709396
174.101913	218.339935
218.152359	165.480286
219.161774	2620.397217
386.249084	4883.223145
387.232269	74.058548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216854
PEPMASS=405.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2322888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
INCHI=InChI=1S/C17H17ClF4N4O/c1-11-15(18)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(19)3-5-13/h2-5H,6-10H2,1H3
INCHIAUX=HTYBEXPZARGDNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216854
SCANS=5371
20.811289	96.0
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122.040413	933.0
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135.661804	11.0
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137.006012	86.0
138.071533	2452.981934
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139.361801	55.0
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224.019974	13.0
225.003677	641.125
225.041351	57.0
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248.040222	124.0
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317.094879	101.0
335.07431	127.0
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345.09552	66.0
350.135071	79.0
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385.104065	128.470154
389.097473	73.0
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406.966339	50.0
723.440857	11.0
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1245.279297	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216855
PEPMASS=482.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=293754-55-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
INCHI=InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
INCHIAUX=SGIWFELWJPNFDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216855
SCANS=5372
77.003929	135.0
77.038628	4399.0
77.049416	15.0
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78.50795	41.0
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202.048096	204.0
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324.040802	310.0
341.045776	1392.50769
563.645691	11.0
652.412842	20.0
689.611206	11.0
734.210632	11.0
840.300415	11.0
1197.554443	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216856
PEPMASS=387.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE ACETONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3
INCHIAUX=LSWBQIAZNGURQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216856
SCANS=5373
43.01907	204.046722
55.017166	53.468407
55.053501	52.59626
67.056244	40.798054
77.038445	99.066162
79.054245	324.059387
81.069229	696.753906
91.0541	352.810242
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97.06469	3789.493164
97.096359	35.161831
105.069977	273.987915
107.084549	90.211067
109.064751	3168.07666
111.079529	163.900726
117.071587	74.883141
119.085739	310.805084
121.065384	240.267319
121.101624	117.691879
123.080338	497.037445
129.068802	87.69696
131.084976	394.554993
133.102921	86.033684
143.086212	157.740448
145.10022	179.970123
147.118088	275.656769
157.099442	39.287392
159.078552	79.894531
159.117035	123.034332
161.094879	146.056778
161.13063	119.093796
163.11319	69.030258
167.08609	40.072449
168.090103	56.878174
173.131485	393.461761
177.126984	48.321804
181.100952	82.865509
185.097351	77.704147
185.135239	122.639854
187.111633	77.778931
189.129913	65.063705
191.142639	49.097904
201.127213	146.458618
211.150284	141.885696
215.142456	181.258606
227.145538	67.46003
257.187469	59.777203
269.192566	271.372955
283.207123	51.891541
287.198944	98.17569
293.1875	100.502365
301.215302	140.218979
311.200745	242.839859
329.210754	73.154045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216857
PEPMASS=366.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITAZIGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(F)(F)F)n2)cc1
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INCHIAUX=CIPBQTCSXVEDSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216857
SCANS=5374
57.033649	98.678032
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92.025528	62.093708
108.003716	274.990326
121.010902	173.167297
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153.017395	70.942093
153.069794	255.180267
154.022705	388.120117
157.050415	183.511307
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169.045853	1137.299072
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182.000153	101.016769
184.035995	113.368721
185.04393	79.803452
189.049911	72.388
194.073853	133.435684
195.02417	85.228188
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197.040314	59.168541
197.995483	75.900154
202.046066	85.665199
212.027252	53.854424
213.016708	235.73381
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223.044113	72.485092
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224.02713	143.001038
225.03775	301.952057
227.053879	283.311066
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238.086395	349.585938
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242.033722	66.445358
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252.104401	148.452393
255.047012	1174.206909
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271.069672	181.367462
280.037903	99.740898
283.025665	134.449921
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288.028412	102.219856
290.078308	85.268707
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296.02533	95.203644
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296.073029	309.384216
300.02478	69.660873
302.020935	122.726425
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303.032074	109.102524
303.041748	70.596825
303.054657	173.489365
304.042175	87.759308
307.026276	46.497597
308.035156	1031.002563
310.014374	541.973572
314.045563	661.474731
316.027405	125.413177
318.018616	63.030754
318.075867	254.864517
319.027161	900.758484
319.081421	120.180031
322.049805	1688.572388
330.042938	126.014725
331.049133	677.854492
332.088959	266.339844
333.039795	69.260521
334.051636	1765.171875
335.022919	68.6408
336.028717	1134.404907
346.070831	12363.104492
346.096893	67.753647
347.82431	35.024632
348.066406	203.550797
350.045959	5684.237793
351.053345	11861.387695
351.075989	103.773628
352.549072	13.946181
353.031647	22.942406
353.046326	262.518616
366.076843	54296.988281
366.099945	418.224548
366.641754	21.928162
366.915466	36.626957
367.772125	19.497681
368.112549	110.056259
368.131531	15.168463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216858
PEPMASS=549.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216858
SCANS=5375
44.012444	28.322659
44.049931	565.269287
53.038311	41.232243
56.049213	122.855385
68.049294	56.140724
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80.04924	100.919243
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82.064438	36.531914
83.049576	46.180824
84.044617	3308.550049
85.029716	79.411751
96.044464	328.463989
96.049088	139.486389
97.026688	170.44545
98.020828	65.878654
98.060471	468.491882
99.042885	55.967655
101.070946	732.885742
102.055374	46.497845
109.029251	249.292892
114.055244	157.010391
116.070381	1110.057495
116.082336	22.171221
124.039772	23.476698
126.055229	1273.664062
127.04113	124.937767
130.049911	1005.570984
138.054916	3164.979248
144.065689	1438.962402
158.116913	34.536125
161.090942	89.066772
168.065369	537.219421
185.127777	98.394203
186.075775	375.501831
186.111847	1903.687134
200.10582	53.885269
203.139374	2072.626221
224.0905	43.646423
230.102066	46.288734
244.12616	32.559631
248.11055	18.806688
272.125427	29.981541
274.175995	65.038925
301.132568	31.256924
301.139191	336.962372
329.134186	57.058498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216859
PEPMASS=571.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216859
SCANS=5376
341.133148	45.956501
343.826263	10.288816
368.179749	1254.780884
369.116913	33.383141
369.185425	98.283676
515.192627	38.238113
515.201233	72.753777
553.244751	61.469212
571.258484	2206.103027
572.265503	327.828369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216860
PEPMASS=348.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(=O)C=C2c3ccccc3NC(=O)c3ccccc23)CC1
INCHI=InChI=1S/C21H21N3O2/c1-23-10-12-24(13-11-23)20(25)14-18-15-6-2-3-8-17(15)21(26)22-19-9-5-4-7-16(18)19/h2-9,14H,10-13H2,1H3,(H,22,26)
INCHIAUX=VBQROPPRMFZXNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216860
SCANS=5377
101.107315	1848.207397
165.069016	494.96347
193.063065	209.120071
203.067673	95.3778
248.07016	5279.148926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216861
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216861
SCANS=5378
39.023834	87.962265
41.039455	578.140747
56.049213	66.296478
58.064903	539.738708
69.07032	1070.154541
74.096405	587.895752
84.080643	268.548584
86.096336	6171.814941
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100.113663	143.788345
112.112144	131.717651
114.126823	78.641769
140.142426	153.327286
142.158966	6176.962891
142.177322	87.142311
201.032455	84.584305
244.053375	1283.415405
246.048981	196.047028
259.062592	1003.237976
271.05719	59.905895
271.065216	187.94429
327.125977	2917.156494
328.134277	354.562805
329.122345	654.686646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216863
PEPMASS=414.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flufylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCN2CCC(C(=O)c3ccc(F)cc3)CC2)n(C)c1=O
INCHI=InChI=1S/C21H24FN5O3/c1-24-19-17(20(29)25(2)21(24)30)27(13-23-19)12-11-26-9-7-15(8-10-26)18(28)14-3-5-16(22)6-4-14/h3-6,13,15H,7-12H2,1-2H3
INCHIAUX=PMEYQPKJAPXGPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216863
SCANS=5380
42.033875	172.217056
44.049923	43.59737
54.033756	419.495148
54.037785	18.180862
55.018234	547.418091
55.0536	49.571377
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152.045319	174.150772
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153.070465	71.897179
161.076004	86.57653
162.048843	81.245918
163.054306	338.975525
163.091904	167.785202
163.097076	1706.090454
165.071274	108.482498
173.07486	130.621902
175.064636	65.831398
177.070175	1410.082031
181.071594	30.916229
191.08699	1358.470703
192.06221	81.673569
204.119003	57.070244
207.087967	11580.339844
207.112045	46.752495
208.116104	42.329521
216.118118	317.503143
218.094986	28.333544
220.113846	2215.599365
232.115952	106.510071
234.107605	65.394501
234.128891	30721.162109
234.146637	156.543304
235.055939	34.013531
235.112411	34.014099
235.205475	14.263927
235.685822	14.781699
236.140213	42.058994
396.181824	126.092278
412.179626	33.265926
414.193817	2768.880127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216864
PEPMASS=419.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD7114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1
INCHI=InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)
INCHIAUX=RVMBDLSFFNKKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216864
SCANS=5381
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42.033844	758.009766
43.018978	189.321091
43.053654	86.014198
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45.033878	600.45636
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57.033367	105.861282
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58.041649	87.17572
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59.049568	817.794189
60.044456	775.769958
65.038139	254.052399
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68.049515	1756.868408
70.065323	1158.450562
72.044373	100.86657
72.080833	653.52533
74.059799	2180.986328
76.076225	856.954773
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80.049454	395.576294
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82.065063	5108.079102
82.07386	89.033005
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91.05455	1043.414429
92.049637	51.124359
93.077202	82.669846
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100.075623	10906.144531
100.087318	180.74649
102.092094	593.367798
103.054512	1067.087158
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115.054443	254.077835
116.070648	1095.522949
117.078468	178.312973
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119.049072	386.479187
120.055779	64.785286
120.079979	94.597229
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121.088142	93.340256
123.044182	369.451752
123.068382	193.866531
129.069351	115.734077
131.049026	411.83078
133.029175	114.192787
133.064758	11043.461914
133.077225	161.882492
134.059296	208.640121
135.043808	746.752808
135.081909	67.653008
137.060287	478.460236
141.101639	129.418549
146.057877	119.110085
147.08078	286.547546
148.075928	474.261047
149.047211	195.553772
149.059814	1648.960571
149.095123	50.506912
150.090164	196.490982
152.07019	275.677338
159.040588	57.325459
160.07605	242.134567
161.060242	324.54892
162.052216	162.539764
162.090622	283.927277
163.041107	246.930557
164.07106	1137.335083
166.085861	1050.499634
168.101715	301.861847
174.091049	100.906845
176.070816	526.907104
176.107925	1084.418213
177.054169	165.799225
178.086258	2227.643555
180.106827	115.146622
187.067902	41.850964
190.086014	826.606995
192.065308	798.438904
192.101196	493.21933
194.080795	1047.032959
194.117569	19560.642578
194.134308	86.397697
202.086624	77.393227
204.06427	137.46315
204.101669	500.39743
205.095093	163.479538
206.079865	1646.299561
208.096741	449.054108
210.112244	204.180008
218.077835	64.017899
220.096878	1579.559814
222.11232	88.23024
226.109406	233.316833
231.114624	62.829304
232.096024	523.911377
232.104187	91.934555
237.124023	561.834351
238.107086	65.14505
247.106094	56.743492
249.123764	5187.935547
250.106262	126.261528
252.127441	129.505997
263.139648	417.234375
269.147919	195.797333
275.139709	1132.891113
281.149841	3107.395508
304.157166	272.650787
307.165192	4863.148926
307.200684	53.41172
325.175751	2874.923096
325.191589	105.784927
344.147308	123.509331
369.178497	67.336739
387.192627	830.129578
401.204803	199.011139
402.215088	150.371506
419.217865	9177.882812
419.253815	160.108887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216865
PEPMASS=441.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD7114 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1
INCHI=InChI=1S/C22H30N2O6/c1-27-13-12-24-22(26)17-30-21-9-7-20(8-10-21)28-14-11-23-15-18(25)16-29-19-5-3-2-4-6-19/h2-10,18,23,25H,11-17H2,1H3,(H,24,26)
INCHIAUX=RVMBDLSFFNKKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216865
SCANS=5382
51.03532	11.0
140.362961	11.0
199.510941	11.0
272.722992	11.0
390.238403	11.0
409.953278	11.0
528.15802	11.0
552.337708	11.0
660.428589	11.0
1020.846985	11.0
1104.552612	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216866
PEPMASS=362.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carbocromen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc2c(cc1)c(C)c(CCN(CC)CC)c(=O)o2
INCHI=InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3
INCHIAUX=KLOIYEQEVSIOOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216866
SCANS=5383
43.018291	1153.491089
43.022041	113.325607
45.033947	132.187408
49.029922	100.804955
58.065956	68.426537
59.01276	1287.673462
59.016251	77.233124
59.048637	115.502174
65.037895	110.93087
68.996925	394.678284
77.037056	77.721863
79.053879	111.095238
81.035461	95.640358
86.09597	325.540802
91.054344	1655.423218
103.054565	400.372345
104.060013	133.869095
105.070168	380.124878
106.077248	43.593071
107.049286	301.935608
115.054436	2565.374756
117.069313	1362.358887
118.069313	59.918068
119.049477	431.795349
127.054649	516.867554
128.061966	2704.589111
129.069733	4148.475586
131.049301	2930.582764
131.085632	2678.810547
132.057388	271.490692
133.065323	403.424347
135.043503	81.02874
135.080704	71.713005
141.069962	3630.650879
141.082123	14.861256
142.041275	237.133759
143.050232	127.668327
143.085205	298.588928
144.056427	1792.119019
144.071854	83.681053
146.034851	21.412165
146.064087	51.153675
146.072311	4930.930176
147.044724	469.145721
148.047455	118.858673
155.047012	59.987133
155.059769	59.024246
157.051819	27.662973
157.064819	4579.88916
157.077087	287.504608
159.042114	380.814453
159.079849	2794.833984
160.053741	605.410828
169.065018	137.346176
169.075958	721.009766
171.079269	239.746872
173.031586	32.064358
173.058914	1477.684692
174.067596	5361.439453
175.09169	56.383587
185.059296	510.861328
186.065048	243.582901
187.075348	1541.542114
193.046585	93.458023
197.061859	54.945087
201.055328	150.83316
202.062332	6073.801758
202.07135	70.75766
202.077194	207.840042
203.272385	14.189054
215.069656	874.977234
233.08139	1727.294678
261.019745	70.23851
261.075714	30895.751953
261.087463	113.027542
261.095154	234.424591
261.115143	50.257961
261.33255	64.748093
261.541748	13.926904
261.722107	19.851114
262.190216	43.419575
262.300354	39.147018
262.427979	20.006737
263.088593	28.370192
288.990417	35.931396
289.005554	102.452606
289.016449	63.689903
289.053467	18.209337
289.074707	78.996376
289.082336	159.675308
289.107147	109663.867188
289.127502	3206.50293
289.50058	16.737913
289.597961	131.91507
289.608307	220.841446
290.016846	26.333591
290.210846	26.451296
290.507751	49.996853
290.68399	13.083648
290.879303	34.220558
291.234833	40.093761
291.247223	16.76792
291.611877	17.368996
292.444427	18.358965
362.196564	1001.605896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216867
PEPMASS=475.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Briciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=CS(=O)(=O)Cc2cc(OP(=O)(O)O)c(OC)cc2)c(OC)c1
INCHI=InChI=1S/C19H23O10PS/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22/h5-11H,12H2,1-4H3,(H2,20,21,22)
INCHIAUX=LXENKEWVEVKKGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216867
SCANS=5384
122.035889	86.74218
123.043358	237.195908
131.048904	57.684647
137.059586	1485.667603
179.071381	72.62822
181.084412	94.39312
184.999924	2803.119141
199.01532	499.696198
217.025879	3971.01001
217.040726	38.173508
243.042389	219.556946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216868
PEPMASS=606.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIAUX=LUZRJRNZXALNLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216868
SCANS=5385
292.133911	54.887871
292.140503	72.919571
292.148773	95.698502
310.655182	14.938276
337.11441	694.697388
382.13559	163.846649
606.271667	46.417202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216869
PEPMASS=584.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIAUX=LUZRJRNZXALNLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216869
SCANS=5386
44.049545	1077.636475
70.065453	202.0923
98.060349	101.081535
98.065544	71.930763
116.072685	152.115707
127.086372	187.939621
154.065048	248.330566
167.071274	62.260967
168.080948	1213.871948
170.096863	183.019623
180.08255	84.4534
182.09758	258.400055
194.094925	457.650726
196.113586	99.617104
197.107513	91.567177
206.066116	95.717506
210.09108	1281.711426
222.089722	83.980148
225.139069	2138.705811
226.133118	122.310776
241.134933	74.910805
251.117325	33.183224
253.13327	6150.044434
254.438858	33.628643
270.160431	24621.4375
270.175934	55.667137
271.146576	57.953873
271.334534	12.598106
286.156555	43.966724
294.160797	848.421936
297.114868	49.249416
297.123444	338.542145
312.16983	160.952728
322.155151	1338.218384
538.280518	1464.287354
539.274658	91.677879
566.276917	932.489868
584.288513	3310.487793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216870
PEPMASS=520.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216870
SCANS=5387
47.029472	37.24395
67.017929	350.989105
74.040298	967.505554
74.050346	55.43541
76.018311	135.241104
78.033859	311.660217
80.049408	67.890182
81.032448	104.000008
93.044258	33.523426
94.046341	5013.806641
94.053993	79.43055
95.011078	73.857033
96.043808	53.031097
110.040108	248.080551
111.047684	157.190887
111.996216	107.581207
129.021378	3937.351562
129.031494	115.203369
130.004776	198.190964
131.017914	633.316223
132.062576	413.602112
141.021576	609.772156
143.019012	33.772667
148.055069	205.826614
155.000717	240.088989
156.998611	66.699356
160.057007	290.861908
162.072922	223.627914
167.031982	66.354965
169.015121	173.009064
176.049149	143.257034
177.021255	260.672729
183.032593	15.811729
187.067657	33.092072
188.051086	311.447662
195.032349	1845.970825
195.04245	105.470589
195.050217	30.97403
197.028519	269.5737
203.062271	111.357452
205.014572	22.341387
205.077286	5307.361328
209.009415	27.488173
217.07695	136.962097
223.027161	4601.255859
223.083466	30.147287
231.055161	158.182724
235.025513	177.363693
237.021957	23.616032
257.073517	39.773525
271.087433	1802.586182
271.098511	31.22525
272.073425	37.734394
287.081665	105.964394
299.069733	43.946869
299.082611	6538.281738
299.096527	28.109564
299.101166	14.016521
301.091949	37.294445
311.07431	20.307217
311.085449	106.88665
316.066589	1470.377808
318.061951	524.226807
372.11615	124.812668
374.10675	47.464581
392.122467	4801.229492
392.145386	52.693089
392.154297	26.832348
409.086975	275.388458
411.084564	78.557648
427.094543	174.76059
439.096344	54.370361
502.120209	106.715172
502.125275	499.457153
503.132629	34.455891
504.124329	133.093765
520.136902	404.454315
875.536865	18.973476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216871
PEPMASS=542.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216871
SCANS=5388
321.066742	144.179611
333.067719	31.877459
414.102997	363.547638
542.115723	482.021332
544.121521	184.323608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216872
PEPMASS=461.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNISOLONE HEMISUCCINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O
INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)
INCHIAUX=APGDTXUMTIZLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216872
SCANS=5389
43.017685	144.180862
44.996819	55.49939
55.01812	956.733398
55.054577	190.011353
57.034019	83.020515
67.054916	149.389023
69.033463	66.215927
69.070244	122.317291
73.028404	1161.217163
77.038841	142.17746
79.054153	301.735779
81.069756	386.787689
83.04982	101.14399
85.028168	51.220222
91.054192	649.368286
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407.186951	40.861412
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443.204865	77.063965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216874
PEPMASS=425.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNISOLONE HEMISUCCINATE [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016216874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216874
SCANS=5391
60.581982	11.0
316.270355	11.0
893.548462	11.0
1024.805054	11.0
1072.426758	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216876
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFLAZACORT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
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INCHIAUX=FBHSPRKOSMHSIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216876
SCANS=5393
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442.19632	121.126274
442.222534	10507.666016
442.24646	95.719185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216877
PEPMASS=363.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JJAPPCJXQFKMJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216877
SCANS=5394
102.04612	189.951767
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350.630646	11.963186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216878
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216878
SCANS=5395
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216879
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216879
SCANS=5396
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431.256653	127.238243
439.220093	1317.155151
442.247253	98.684532
457.238312	233.048172
460.25827	239.660019
462.279663	638.986023
470.245514	1383.5896
480.28772	103.952744
488.254089	4051.292236
489.274689	114.325165
506.264282	2720.388672
524.269409	85.52562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216880
PEPMASS=546.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216880
SCANS=5397
94.030098	227.531479
177.088501	344.233185
269.090942	194.299057
340.188354	1559.670898
379.201752	452.40274
423.18869	664.094055
502.26767	1920.993652
504.315674	65.701706
546.256958	7463.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216881
PEPMASS=584.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)
INCHIAUX=LUZRJRNZXALNLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216881
SCANS=5398
44.045422	950.30426
56.046597	76.855087
70.06263	366.719025
72.042267	190.531265
82.06337	95.31546
98.060036	152.211731
120.082932	151.138672
130.066971	155.171997
144.082748	52.385151
154.064362	227.491592
154.069778	144.816849
155.072739	232.522781
168.081558	1299.602661
168.092682	71.860428
180.075256	60.583916
180.082809	121.190361
182.097305	349.739014
184.11171	81.112099
194.096985	413.751587
195.096481	65.529587
198.116211	24.541077
209.107742	55.277977
210.091736	1116.99646
223.095154	43.380413
224.124115	49.685177
225.139801	1957.484863
241.137619	21.463543
245.126907	22.78665
253.13559	5598.712891
253.149506	65.063644
270.153381	208.037506
270.163483	24381.216797
270.183807	153.383789
270.447662	18.592482
271.34549	20.075809
271.388702	13.42771
272.161133	87.647484
272.788574	12.675091
286.16452	62.280487
294.165009	1116.897949
297.130219	615.106934
322.163879	1365.223999
441.236359	125.156578
538.289062	1616.100098
539.268188	45.190773
566.265808	58.132122
566.283203	657.260742
584.290161	2848.616943
584.322876	69.493019
585.274841	27.355814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216882
PEPMASS=482.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=293754-55-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
INCHI=InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
INCHIAUX=SGIWFELWJPNFDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216882
SCANS=5399
24.976267	11.0
45.684757	11.0
46.836395	169.0
47.685123	11.0
51.019279	74.0
77.036224	2871.0
77.081696	19.0
78.376465	34.0
95.786667	25.0
105.045547	103.0
141.003616	181.0
149.882568	11.0
175.061493	79.0
202.046585	204.0
272.054871	1264.869141
272.090363	85.0
272.118866	50.0
274.273651	35.0
285.987335	11.0
291.463898	11.0
324.048584	290.0
326.071594	15.0
341.053223	426.805328
341.060974	85.875763
341.070984	72.0
403.678314	11.0
875.226807	11.0
918.054993	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216883
PEPMASS=531.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216883
SCANS=5400
60.548244	11.0
185.924774	11.0
281.995789	11.0
723.27002	11.0
1187.176514	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216884
PEPMASS=571.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216884
SCANS=5401
91.053741	49.097218
283.159088	47.576595
312.120392	61.678989
312.127075	46.264721
341.140594	72.171753
368.187439	810.371948
511.250122	45.605556
515.202332	61.406223
553.252136	106.639305
571.262451	2273.947998
572.523865	13.9168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216885
PEPMASS=549.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216885
SCANS=5402
44.046288	247.01239
55.013573	131.180008
56.045784	63.221134
57.066364	67.975021
60.041523	92.432045
61.02462	68.807945
69.030304	56.702408
81.0308	145.80751
84.041969	2673.080566
96.045204	254.700958
97.027954	156.409912
98.060837	449.369263
99.045174	177.655243
101.071053	517.358582
109.029266	234.905136
116.0718	623.720764
126.056786	1272.137207
127.041229	92.357605
130.051468	757.844299
138.056091	2309.524902
144.066147	897.847168
168.065323	429.329559
185.129089	66.112961
186.075562	254.985229
186.112991	1454.526733
187.118484	53.313847
203.139725	1274.289185
204.085236	72.130875
204.356888	11.111283
301.144531	475.467163
346.201202	28.979986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216887
PEPMASS=520.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216887
SCANS=5404
54.029938	57.459866
67.014572	217.393723
74.037392	747.056091
74.046227	22.107811
78.032455	106.09877
81.068352	48.750324
94.046272	5922.161133
94.057564	169.235123
95.012131	27.869383
96.044098	112.682266
108.061844	86.848007
110.042313	210.372391
111.996078	235.604233
114.072578	20.404028
129.022827	3869.236084
129.029846	65.287018
131.019485	578.555481
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134.077225	70.29068
141.022491	496.380341
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155.002182	366.754395
156.999207	98.255783
159.056412	45.812244
160.059113	189.237259
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177.058533	140.320343
188.046921	57.763966
188.054993	64.317253
195.032562	1784.059814
197.023239	24.842051
197.029831	218.739471
203.061691	201.961639
205.078018	5410.619141
205.093201	30.834778
205.106735	30.026003
206.07399	29.695599
207.030457	64.982849
209.012375	86.141472
217.075623	84.234879
223.027878	4458.35498
223.039093	37.936108
223.047699	52.3055
231.059265	87.947937
235.028473	218.441605
237.021545	24.354847
271.091125	2043.646362
285.069366	37.316227
287.087646	31.739414
298.057556	100.624359
299.088409	6522.193359
301.085602	107.430367
311.090027	168.580795
315.910278	43.607483
316.072052	1349.016968
318.069244	236.632431
372.129486	20.232536
392.132843	4435.172363
392.15918	32.000698
393.125244	19.109158
393.146027	13.029444
393.552673	12.228605
409.097778	331.156158
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410.105408	19.819878
427.104553	50.956684
439.108917	150.456787
502.133331	591.722534
502.156158	45.672783
520.146484	476.282135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216888
PEPMASS=524.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216888
SCANS=5405
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120.009041	85.790459
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195.139191	94.279808
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201.105713	110.164383
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203.140778	174.0728
205.158737	526.881409
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401.217896	657.538208
403.211395	690.807739
411.240387	629.562073
413.255188	784.061829
421.224213	3462.90918
439.23465	954.009705
452.24408	445.985931
460.267517	141.607727
462.282715	434.262665
470.253235	1023.192627
488.263153	3827.356201
506.273956	2538.638672
524.283691	582.888123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216889
PEPMASS=546.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216889
SCANS=5406
177.087799	185.374084
340.196045	454.614868
502.277679	1172.370483
546.265015	3589.393799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216890
PEPMASS=453.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0349 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RGJOJUGRHPQXGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216890
SCANS=5407
38.958977	37.688911
43.014748	95.523689
69.066597	18.595749
79.052338	23.604345
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163.074036	11.027411
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179.104874	15.004329
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193.084244	19.310411
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207.137314	19.105145
221.117218	36.572094
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281.141815	17.391594
305.176697	29.052458
323.153992	11.492305
351.222595	18.116932
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451.243103	60.927505
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452.3302	12.430514
453.218292	16.945902
453.22406	10.477113
453.250275	60.816784
453.26593	17.311504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216891
PEPMASS=311.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aplindore [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1
INCHI=InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)
INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216891
SCANS=5408
24.126411	71.0
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44.940315	157.0
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51.50444	104.0
56.049419	235.0
58.063778	132.0
59.810871	68.0
62.406216	88.0
62.560162	116.0
63.022995	278.0
65.038567	4843.0
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74.080421	98.0
76.859642	90.0
78.241356	101.0
80.263107	132.0
85.202568	78.0
85.446297	79.0
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91.703819	37.0
91.803314	47.0
91.812141	47.0
91.835609	60.0
91.908485	28.0
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133.0448	96.0
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146.062347	103.0
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191.058716	590.928223
191.066498	142.071777
198.091614	192.0
203.057922	991.0
205.081253	36.0
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220.085541	1169.0
233.094971	182.0
264.104828	105.0
284.145233	81.0
934.66864	99.0
1239.256836	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216892
PEPMASS=584.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(6Ar,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=LUZRJRNZXALNLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216892
SCANS=5409
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270.159912	22161.337891
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286.157532	29.885429
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294.160309	1007.180847
297.123535	481.189392
298.130676	48.471111
311.112152	26.180077
313.176239	50.43137
322.154419	1021.92334
372.213562	26.660637
538.27887	1262.082153
539.290283	20.851112
566.272339	508.566864
566.279541	448.948944
584.261475	27.286953
584.286804	2657.063721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216893
PEPMASS=410.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trifluperidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(O)(c2cc(C(F)(F)F)ccc2)CC1)c1ccc(F)cc1
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INCHIAUX=GPMXUUPHFNMNDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216893
SCANS=5410
95.029472	511.305298
115.052933	107.120529
123.023712	7818.73291
165.07077	4593.455566
392.161743	950.650391
411.173157	82.147507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
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INCHIAUX=YVUQSNJEYSNKRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216894
SCANS=5411
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216895
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fingolimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KKGQTZUTZRNORY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216895
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229.200699	100.526833
231.174973	32.771473
243.210144	267.559753
255.21051	1879.295654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216896
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2322888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
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INCHIAUX=HTYBEXPZARGDNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216896
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137.071198	94.0
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138.071304	611.0
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142.030396	100.0
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149.061478	92.0
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153.031967	11.0
162.072006	51.0
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164.087082	197.0
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181.115112	609.281921
182.076904	67.0
189.06427	71.0
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224.019119	83.0
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241.891495	70.0
248.036819	98.0
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260.967072	11.0
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303.042725	71.0
337.097595	11.0
341.080048	107.0
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362.057159	83.0
362.070251	360.410583
364.083191	94.0
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365.09201	405.0
366.108856	69.0
367.095215	89.0
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385.107422	77.0
387.097992	66.0
387.911102	23.0
405.104767	325.493164
405.266022	76.0
406.607727	11.0
428.155579	11.0
525.82843	11.0
562.713623	11.0
781.620361	11.0
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1054.164307	11.0
1128.40979	11.0
1141.277222	11.0
1156.096558	11.0
1255.888062	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216897
PEPMASS=482.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=293754-55-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
INCHI=InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
INCHIAUX=SGIWFELWJPNFDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216897
SCANS=5414
27.462132	12.0
42.036507	117.0
44.845604	111.0
63.252762	108.0
77.037941	4319.0
77.219444	11.0
77.656189	20.0
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78.053917	41.0
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105.043953	217.0
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175.06311	59.0
202.044937	97.0
224.362457	11.0
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272.048645	977.359009
272.064545	124.0
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324.039215	231.0
325.061066	20.0
325.522797	33.0
328.166321	11.0
341.047058	1033.562378
344.141266	36.0
379.334778	20.0
403.547821	11.0
496.934814	11.0
527.601868	11.0
729.291626	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216898
PEPMASS=366.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITAZIGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(F)(F)F)n2)cc1
INCHI=InChI=1S/C18H14F3NO2S/c1-23-13-7-3-11(4-8-13)15-16(25-17(22-15)18(19,20)21)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3
INCHIAUX=CIPBQTCSXVEDSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216898
SCANS=5415
121.065094	290.41333
135.998016	316.318573
139.019012	80.379051
149.005875	156.894012
149.038269	106.344139
151.02153	2057.465576
152.059921	91.758102
154.024124	200.484421
163.020248	76.240021
164.031387	61.137779
165.033752	103.862846
182.070541	81.206985
194.071671	89.72506
195.081253	183.71376
197.991211	82.792397
198.045486	104.170197
224.07724	107.168953
227.050079	222.763412
238.085083	86.72319
238.097565	273.866577
240.056747	105.63475
240.065216	242.278351
249.079971	123.307358
255.047806	601.700562
264.103668	100.965714
265.057068	147.066086
270.071747	765.856262
270.099487	25.44763
272.033966	97.172691
274.077606	98.27494
282.057831	104.067329
291.034241	231.862213
296.074493	130.72319
297.042755	57.689526
308.036041	474.852966
310.015045	306.591644
314.044708	384.716339
316.019623	79.377808
319.029907	199.449509
322.050293	667.094116
330.036987	71.585411
331.048981	231.827301
333.096771	127.72506
334.049927	590.717407
334.059692	162.551743
336.024628	263.417847
336.032288	292.844604
346.070465	4436.313965
346.08609	78.861595
350.046143	2299.891846
351.053986	5134.469238
351.068298	302.165192
352.040619	142.310349
366.060791	70.549873
366.077057	22435.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216899
PEPMASS=549.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216899
SCANS=5416
84.044617	1213.95752
96.045639	184.558273
98.059685	507.308929
101.070465	317.406952
109.027168	95.233101
116.070763	487.49646
126.055298	591.76239
130.049423	392.275604
138.055023	826.06311
144.066071	931.974243
168.066254	184.292343
186.077408	128.114609
186.112457	734.769836
203.138214	728.479553
203.147049	84.220863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216900
PEPMASS=571.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216900
SCANS=5417
91.054619	109.378174
209.081635	43.201225
368.179291	348.069031
369.115936	19.145739
511.231049	47.262897
553.245789	33.972893
571.255737	330.16568
571.263245	547.055481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216901
PEPMASS=531.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MURABUTIDE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(CCC(N)=O)NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O
INCHI=InChI=1S/C23H40N4O11/c1-5-6-9-36-22(34)14(7-8-16(24)30)27-20(32)11(2)25-21(33)12(3)37-19-17(26-13(4)29)23(35)38-15(10-28)18(19)31/h11-12,14-15,17-19,23,28,31,35H,5-10H2,1-4H3,(H2,24,30)(H,25,33)(H,26,29)(H,27,32)
INCHIAUX=ZDSXRJABOCTJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216901
SCANS=5418
25.971785	11.0
30.567554	11.0
40.564934	11.0
71.568787	11.0
261.583984	32.0
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371.983337	11.0
386.208557	11.0
437.185303	11.0
470.205322	11.0
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488.775879	11.0
710.681885	11.0
805.047974	11.0
856.90863	11.0
1020.997864	11.0
1142.742065	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216902
PEPMASS=348.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(=O)C=C2c3ccccc3NC(=O)c3ccccc23)CC1
INCHI=InChI=1S/C21H21N3O2/c1-23-10-12-24(13-11-23)20(25)14-18-15-6-2-3-8-17(15)21(26)22-19-9-5-4-7-16(18)19/h2-9,14H,10-13H2,1H3,(H,22,26)
INCHIAUX=VBQROPPRMFZXNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216902
SCANS=5419
56.05006	155.444244
58.065086	984.061951
70.028671	117.480606
77.038162	101.685936
84.080299	89.551514
99.091637	449.933502
101.107079	8768.950195
101.117683	146.423737
101.650742	26.350725
151.053864	74.171844
165.069733	2768.343262
165.086456	86.71019
175.054642	171.984512
176.050064	109.574791
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191.074921	81.937767
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193.065079	139.891251
201.057999	117.581261
202.064621	1434.838623
202.073135	87.244873
203.046326	122.972351
204.054672	98.821098
204.080917	351.375854
220.075607	2444.389404
230.060181	4808.490723
248.05954	58.19183
248.070724	26737.208984
248.088135	118.800774
249.349167	19.345629
249.634827	13.802694
249.828415	14.732882
250.187454	19.724657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216903
PEPMASS=400.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
INCHI=InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
INCHIAUX=GPKJTRJOBQGKQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216903
SCANS=5420
26.557753	11.0
29.238129	11.0
38.014503	118.0
40.026558	77.0
41.038681	682.0
46.428585	11.0
53.471737	143.0
56.049419	120.0
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110.095741	92.0
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140.141083	230.0
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180.647079	11.0
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216.046005	157.0
242.040527	25.0
244.052261	1309.0
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246.04715	73.0
246.079178	76.0
247.223694	22.0
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259.061127	972.272217
260.57901	26.0
271.059387	174.0
327.115112	199.22699
327.12619	2612.772949
327.142853	71.0
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329.123383	829.134033
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355.485657	11.0
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375.882965	11.0
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536.150146	11.0
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900.915955	11.0
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1217.38208	11.0
1275.781006	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216904
PEPMASS=341.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylhydrocupreine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(C(O)C3CC4CCN3CC4CC)ccnc2cc1
INCHI=InChI=1S/C21H28N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(24)17-7-9-22-19-6-5-16(25-4-2)12-18(17)19/h5-7,9,12,14-15,20-21,24H,3-4,8,10-11,13H2,1-2H3
INCHIAUX=SUWZHLCNFQWNPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216904
SCANS=5421
39.023365	125.358681
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42.0341	294.718994
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44.049835	177.810394
53.039085	111.735512
55.054382	7232.022461
56.049004	419.768677
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68.049316	376.920563
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70.065033	484.015381
77.0382	168.36409
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80.049751	568.136841
81.069183	314.924835
82.064949	1889.418091
82.07489	67.130775
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84.080498	1124.927002
91.052925	201.820663
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108.081177	780.343201
108.087219	115.316795
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166.065506	121.475998
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168.067932	66.548271
168.138504	694.997253
168.151367	62.688499
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176.107849	183.162323
182.060822	282.349609
184.075211	621.764343
184.101105	49.247692
185.070953	135.152786
186.054001	67.656815
186.091034	1419.617676
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341.2034	63.838264
341.222229	21829.591797
341.24292	175.122452
342.239777	71.590904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216905
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216905
SCANS=5422
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414.194427	5987.952148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216906
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216906
SCANS=5423
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991.959412	11.0
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1253.284546	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216907
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD7114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1
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INCHIAUX=RVMBDLSFFNKKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216907
SCANS=5424
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387.191559	691.655823
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216908
PEPMASS=520.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216908
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520.135559	518.745422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216909
PEPMASS=542.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016216909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216909
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216910
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OCC(CN1CCCC1)=C2c1ccc(F)cc1
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INCHIAUX=VMMKGVRPILDZML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216910
SCANS=5427
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107.041412	19.687235
107.049103	1168.433838
109.028358	488.159485
109.044647	2994.475098
113.039299	50.860672
115.054314	999.554993
117.069771	119.371193
121.044914	359.498535
121.064705	3472.147461
121.083847	48.10144
123.024315	766.19928
123.034317	101.089752
123.044235	4062.005127
123.061111	320.740204
127.054337	431.32373
127.754944	20.997595
129.040543	43.747147
130.04129	149.457321
131.04985	237.977219
132.982666	20.286978
133.044708	13762.078125
133.055817	298.960052
133.07016	51.737709
133.87413	25.08559
135.026382	19.154305
135.043518	507.937836
135.060333	1378.7052
145.064911	1820.328003
146.052963	1362.501587
147.043823	180.688354
147.06041	2440.368652
155.061584	75.291695
159.061386	326.492767
161.039856	298.334595
165.069916	205.339828
170.052307	165.541962
171.059799	228.675674
173.039001	60.339844
173.051117	58.244835
173.060684	40.7654
177.067688	40.942066
178.078613	255.215515
179.048416	31.277681
183.060822	1736.440796
183.071793	61.77092
185.077301	63.104244
186.085571	45.621658
189.070084	559.996704
190.077255	81.356674
191.086655	157.765549
193.103333	47.889496
195.060272	81.253151
196.068558	630.186951
198.098892	27.368069
199.052902	90.538872
199.058868	25.233614
199.090988	109.688042
201.070526	68.642632
202.07811	43.531651
203.084366	42.369064
205.063507	118.393791
207.060547	825.827271
207.077576	23.707005
209.076324	5084.138672
211.055801	383.292053
211.078827	17.342999
212.068985	113.351372
213.105057	71.801155
214.076553	130.141663
217.065781	78.491417
218.072281	129.598434
219.058273	212.286102
220.069702	358.88504
221.077255	77.815536
221.09668	249.646942
223.055695	109.64032
223.092346	106.5364
225.070343	244.251877
226.078293	3797.256836
226.101791	47.650776
231.079742	106.488953
233.072998	96.608368
233.07811	86.442299
234.066162	314.169556
235.055801	78.007683
236.063553	2033.72644
237.070526	2837.040283
237.09993	22.278385
237.595688	16.717514
239.051971	174.963272
239.066345	73.335213
239.08609	427.738617
240.097733	47.323608
241.102264	10012.206055
241.120102	98.91745
242.074738	50.280331
242.294708	16.398657
247.06665	23.411121
249.0914	324.37619
250.076645	105.548553
250.086105	68.496132
251.086227	865.301941
252.086731	47.348465
252.097153	80.288879
253.066147	517.091064
253.107697	34.228458
254.074036	4618.172363
254.091537	33.699547
267.080902	333.035492
269.083282	42.855679
269.097076	16114.404297
269.114838	99.478615
270.612366	27.865088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216911
PEPMASS=461.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNISOLONE HEMISUCCINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O
INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)
INCHIAUX=APGDTXUMTIZLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216911
SCANS=5428
41.039463	65.620842
43.018597	509.482605
44.997414	75.557449
55.018024	787.05011
55.054924	77.900856
67.054207	193.033997
69.03299	54.25721
73.028465	1954.369629
77.039055	194.173782
79.053963	217.538849
81.070267	286.659241
83.049149	162.045914
91.053673	634.870667
92.06086	54.167938
93.069572	520.087219
95.04866	63.681942
95.084969	238.097397
99.043678	132.038116
101.023186	4118.692871
101.031685	44.484764
105.070175	816.060364
105.07695	58.521667
107.084999	467.729706
109.063858	127.204872
109.100235	165.21521
111.043716	108.261208
115.053772	162.417389
117.068947	214.552963
119.085434	552.55719
121.064842	3599.222168
121.100365	229.988388
123.044434	45.921638
128.062088	65.612511
129.069031	256.618439
131.084641	409.307739
132.058151	174.42717
133.065216	446.338379
133.102951	248.448593
135.079529	879.711426
137.095779	34.040119
139.075531	253.801468
142.077164	105.394531
145.064682	290.760315
145.099716	311.112
145.107483	68.965279
147.080444	4079.011963
147.090317	137.051865
150.101624	83.409081
151.077087	63.644684
155.084702	25.382708
156.093277	81.914871
158.073639	172.979462
159.081009	521.545288
161.090225	117.232521
161.097656	235.50946
163.074677	97.2855
165.088898	74.478378
171.080887	1539.864624
171.090561	24.065231
171.118546	47.79776
173.095871	1020.838257
174.611176	12.503803
175.112335	94.381424
181.099106	39.930756
183.082825	60.56282
185.095306	290.870728
187.075928	150.956497
187.112244	128.939011
193.101685	118.938011
197.09581	372.806488
197.103806	17.198427
199.074768	30.954149
199.112473	406.373138
205.100647	120.212387
205.123154	29.786459
208.088165	90.323761
209.094666	260.278717
211.112152	218.710526
213.089935	44.824184
213.129807	172.622711
217.123352	65.855995
219.118027	30.501268
222.09227	21.988415
222.099289	32.79343
222.10675	136.963562
223.111816	831.661987
223.12204	25.338938
225.086136	33.33445
225.12912	332.474884
235.111557	72.265717
236.810745	14.798532
237.093948	84.923073
237.127045	751.300232
239.143845	1157.827881
243.112869	54.760101
245.093475	65.156113
247.111145	16.350863
249.127151	187.366776
251.143372	454.364716
256.123138	102.35627
260.11615	87.787292
261.164185	98.79879
262.134003	42.302788
263.141235	296.668274
265.12149	125.262543
265.158569	789.149353
266.168152	388.477875
271.148285	58.812622
274.134491	154.32756
277.161591	97.115898
279.13855	134.330841
279.17453	395.869629
289.161011	614.171204
295.171051	103.865318
307.167786	489.072784
325.178253	210.919754
408.189606	41.476452
443.203217	71.775131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216912
PEPMASS=483.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PREDNISOLONE HEMISUCCINATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O
INCHI=InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)
INCHIAUX=APGDTXUMTIZLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216912
SCANS=5429
36.053772	10.351566
483.202301	411.611389
998.658508	10.648434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216913
PEPMASS=442.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFLAZACORT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
INCHI=InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3
INCHIAUX=FBHSPRKOSMHSIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216913
SCANS=5430
39.023972	41.28038
41.039463	89.803482
42.035046	60.360722
43.018055	1348.98999
55.054562	143.859772
56.050026	65.096512
57.032246	40.685089
58.064884	138.841217
60.045048	287.521454
67.053871	62.789654
68.049393	1008.492981
68.053635	83.668083
69.033104	137.07402
70.065254	53.379799
72.044418	102.545219
77.037926	108.695892
79.054382	160.582993
81.069298	182.448746
83.048416	48.08852
84.043839	38.768909
85.064896	34.804337
86.059151	184.969879
91.054153	666.619324
93.069847	389.162903
95.084358	183.237991
96.043938	2142.88208
96.059662	50.08353
96.080925	100.977783
97.028969	276.67984
98.060326	293.116638
100.039459	369.416901
103.05368	41.673634
105.069672	443.666168
105.082367	52.993385
107.049263	99.006958
107.085144	421.885529
108.080185	147.154266
109.062469	37.062187
110.059998	282.923431
114.054756	458.882996
116.070663	41.457523
117.071045	228.480331
119.048294	37.775352
119.085464	540.836121
121.064598	3258.298584
121.074974	82.97139
121.098892	55.003815
123.116676	114.181923
124.039055	4954.15918
124.053131	158.311005
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128.061172	162.162979
131.085403	281.055145
132.053986	49.422352
133.064789	306.664001
133.101608	194.186005
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136.074249	62.118088
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152.108124	47.286106
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154.087219	47.967587
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156.055557	38.988613
156.066315	145.142029
157.101349	159.077896
158.097946	95.500977
159.075287	52.5924
159.080322	557.656372
159.116623	73.484138
161.095642	321.851227
163.074936	164.338699
169.101273	69.796516
171.080185	506.579865
173.096222	318.143402
179.085648	62.537777
184.060623	435.955017
185.095322	283.469696
187.111099	82.451134
189.094757	85.645866
190.122681	91.700157
192.092316	49.161739
196.09021	98.803604
197.095322	107.857185
199.112152	201.449265
207.103729	43.925762
207.115555	107.61908
210.09288	73.608208
210.102127	41.783516
211.112228	232.143036
213.128235	154.344009
221.097519	64.443459
223.109634	219.022552
225.127365	901.434082
225.147583	46.370598
227.143097	493.269043
235.113403	63.582935
235.146439	49.814552
237.126541	250.551422
239.143295	445.197693
241.160782	252.317688
247.111679	54.107681
248.122574	73.39312
249.127472	81.986031
255.139023	38.516251
261.129211	63.156086
263.144684	134.69043
264.142609	75.031975
265.158173	470.016174
265.162201	49.91103
275.143677	58.387768
277.158997	111.903206
281.158936	42.987415
282.181549	35.260315
283.168182	55.536381
287.142303	62.263172
294.183899	89.091461
295.168182	147.831726
305.152832	337.010345
312.195465	1822.212769
312.223816	54.457291
322.171265	95.600143
322.180695	385.485992
323.163391	308.39621
323.189178	46.661629
336.197327	54.683548
340.190277	469.167389
341.188568	33.62492
346.179749	44.356144
358.203278	206.738739
364.193604	108.931107
366.177002	70.277351
382.201752	1795.680176
400.211761	4715.385254
401.242126	34.119045
424.211151	347.848755
427.202667	57.135902
428.197144	73.631531
442.222809	8869.972656
442.24115	96.084328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216914
PEPMASS=386.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216914
SCANS=5431
45.057262	122.402718
46.065018	280.582916
58.065212	3368.18042
100.111191	915.336243
131.048218	143.194565
131.087997	154.629303
145.065079	283.693329
152.061722	1923.008789
152.070816	100.528419
153.076752	65.445969
159.081146	315.605225
165.069824	1281.890259
166.751053	19.17614
167.071869	142.48439
167.085373	68797.171875
167.10022	575.62207
167.462723	26.786228
167.471024	28.792631
167.777847	61.679737
168.072922	54.641315
168.216644	24.918333
168.301147	12.0
168.994629	11.91193
174.102188	112.245003
191.132278	109.35228
219.161209	2547.587646
386.248108	4512.722168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216915
PEPMASS=387.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALGESTONE ACETONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C24H34O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h12,17-20H,6-11,13H2,1-5H3
INCHIAUX=LSWBQIAZNGURQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216915
SCANS=5432
43.017811	517.374451
81.069946	577.222473
85.064896	139.278793
109.099335	92.940796
110.066589	285.004242
387.252197	282.903076
421.770874	10.867599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216916
PEPMASS=524.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216916
SCANS=5433
43.020969	105.954941
55.01712	131.949997
57.033802	285.496185
67.054283	946.960999
69.033829	236.511261
69.070068	1049.035889
79.053795	258.59491
80.048859	215.440552
81.070045	557.483948
83.048988	114.771172
85.064163	915.811829
93.069214	1218.366455
94.028778	4975.834473
95.049072	1707.30188
97.064072	200.597183
97.101524	222.265533
106.064926	852.968872
107.085808	1097.876099
109.065186	1186.547852
109.101021	653.214783
111.080818	204.409088
117.069977	80.492416
119.059929	24.905197
119.08532	652.832092
121.066216	288.357117
121.101654	1010.3396
122.059853	288.743713
123.0802	1145.574219
123.116699	135.799896
125.095718	118.01754
132.043472	302.97467
133.102432	471.942749
134.059906	163.675491
135.080383	1236.638184
137.061111	174.564133
137.095886	2235.241211
143.086151	215.843918
147.057617	108.903969
147.114731	193.210632
149.132599	391.740204
158.095779	361.569427
159.116806	684.19696
160.110947	276.812012
161.071228	338.75943
162.092316	166.487656
165.129105	234.202576
171.054855	50.836208
174.093704	184.296707
175.050476	196.465424
175.111557	1026.890869
177.067352	107.39006
177.127106	909.210632
187.149857	309.066406
189.066849	1117.357056
191.082657	264.857544
193.122925	350.539215
195.138336	95.788254
201.103928	250.073013
202.087097	319.100464
203.142319	229.508621
205.158813	223.207428
207.075989	195.694168
214.122818	168.022919
215.04451	136.973236
215.145264	261.575317
217.060974	169.751205
223.169724	94.906548
224.148666	110.616249
229.093964	172.773056
229.132553	303.922333
241.096695	497.787109
245.092529	384.574677
245.126617	108.364388
255.113022	207.865158
257.128326	566.370117
260.165161	544.81366
271.108063	167.84462
273.123474	65.152603
275.137634	599.886536
283.106873	885.413391
285.125305	183.432556
287.175079	262.323944
290.152039	77.587166
299.180542	168.892395
300.197144	510.176483
301.118866	1441.855591
311.139771	471.144501
313.1539	758.000305
318.206818	868.178772
325.156921	1143.460693
325.189697	469.771545
326.173401	329.739716
337.193024	235.470078
339.135712	10.391747
339.205994	917.677734
343.160889	117.022499
343.203735	149.544022
348.179657	84.637207
355.165894	56.792999
355.201141	387.664612
357.218597	949.915283
365.187103	1304.864014
368.161255	91.922981
377.22171	479.617188
383.196503	2478.319824
385.18866	90.173332
393.217865	2360.648926
395.232758	2365.530762
395.276276	64.100121
401.206451	631.607483
403.202179	660.141663
421.213776	2843.34082
421.241547	119.803619
439.224121	1547.207153
442.247253	268.190521
460.256042	317.445007
462.279175	381.581665
470.243042	1389.185913
488.254761	3853.719482
506.264313	2116.927002
524.276184	533.772095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216917
PEPMASS=546.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216917
SCANS=5434
21.91164	11.0
31.406853	11.0
51.978935	11.0
67.622704	11.0
74.321236	11.0
94.027039	192.0
97.100731	92.0
111.487701	11.0
121.909416	11.0
137.689728	25.0
138.06041	11.0
172.805344	11.0
177.088821	68.0
219.137665	88.0
234.267761	41.0
269.090027	55.0
299.509674	11.0
300.156921	218.0
333.201569	92.0
340.186523	853.066833
340.19516	127.933174
341.245422	86.0
342.308136	11.0
343.171722	24.0
344.222839	12.0
357.19931	55.0
379.200653	154.0
384.57132	11.0
423.186829	223.0
423.204224	18.0
456.587219	11.0
502.267975	672.327271
503.246307	48.0
504.974213	43.0
508.003418	11.0
546.257263	2380.0
546.278381	73.0
546.296753	23.0
548.019775	30.0
549.053406	25.0
549.46936	11.0
550.942993	13.0
554.946411	11.0
632.659302	11.0
634.588623	20.0
709.928406	11.0
753.081116	11.0
855.419617	11.0
926.322815	11.0
1139.791992	11.0
1159.23877	11.0
1199.256592	11.0
1243.827881	11.0
1266.396118	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216918
PEPMASS=291.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZATADINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1
INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216918
SCANS=5435
42.033714	85.16095
44.049648	3119.044678
80.049583	109.71431
91.05352	227.993439
93.055672	150.223465
94.064896	359.496826
96.080009	95.55687
117.055817	75.487366
118.063461	70.582161
129.071808	82.704636
131.069763	43.936729
141.068497	87.300812
144.08197	97.766159
153.069794	158.13327
166.078949	81.330223
180.079926	239.643875
181.101974	132.33432
204.079819	138.851639
217.08873	209.586685
218.096848	973.868774
220.114471	67.540451
231.106232	224.978363
232.112381	1298.035034
232.120956	94.231361
233.119751	7634.147949
233.134674	119.037178
235.087311	27.657806
243.105804	214.729919
244.111969	781.881409
245.120056	8871.504883
245.136154	117.473305
245.541458	22.149488
247.00415	21.03233
248.143448	16316.640625
248.162872	111.237
248.175644	29.734102
249.292068	11.186589
249.404175	13.562156
258.127686	825.307617
260.143066	9085.396484
260.160065	128.922348
291.1875	97.332077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216919
PEPMASS=585.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ouabain [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
INCHIAUX=LPMXVESGRSUGHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216919
SCANS=5436
55.054939	92.96489
57.033386	60.546551
71.049049	1241.756348
75.044106	177.006729
81.068855	97.391396
83.049026	201.843536
85.028481	1362.984375
87.041992	119.803055
91.054268	155.433929
93.071106	141.830704
105.071709	314.174377
107.084778	127.486511
111.045113	293.765259
117.070297	236.223053
119.087143	116.20153
121.101303	74.055725
125.05899	187.953674
128.062714	73.679741
129.070404	526.281921
131.085007	168.803314
133.100296	243.05162
135.080688	236.165634
141.068802	481.694214
143.084579	659.027405
145.062546	50.52301
145.102188	364.655365
147.116898	62.269127
153.054382	161.770615
155.08522	230.24437
157.101883	1272.459595
157.113693	115.311096
159.079269	204.173187
161.09613	163.698212
163.112274	66.553497
169.100082	310.833618
171.080322	81.649651
179.108139	97.48127
181.0867	124.736336
207.100449	115.136551
215.103882	132.655807
219.115829	129.679123
221.07988	107.763931
221.134079	101.198914
223.098862	46.544804
273.164642	223.165161
275.179565	59.0793
281.15329	93.200569
291.173096	266.617462
305.155396	51.097771
307.173126	35.600174
319.177338	96.223831
320.175293	177.544464
321.187958	316.589233
323.16748	256.645691
331.169769	280.729645
337.180695	729.916016
339.195618	185.764725
349.182556	499.130096
355.190643	899.739868
367.190308	846.052063
373.201996	214.397171
385.19873	688.165283
403.212616	347.64447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216920
PEPMASS=370.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL330996 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNC)cc1
INCHI=InChI=1S/C21H27N3OS/c1-4-24(5-2)13-12-23-17-11-10-15(14-22-3)21-19(17)20(25)16-8-6-7-9-18(16)26-21/h6-11,22-23H,4-5,12-14H2,1-3H3
INCHIAUX=WMTNMICVHUBQRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216920
SCANS=5437
44.049995	679.275513
72.080795	1801.397583
72.621147	22.132967
100.112137	5962.513672
249.064255	60.576225
254.064011	487.436249
266.061737	194.966293
267.071198	91.380058
268.079376	195.300171
279.093658	54.345455
297.106445	107.313934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216921
PEPMASS=370.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-39220675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnc(Oc2ccc(F)cc2)cc1)N1CCCN(C2CCC2)CC1
INCHI=InChI=1S/C21H24FN3O2/c22-17-6-8-19(9-7-17)27-20-10-5-16(15-23-20)21(26)25-12-2-11-24(13-14-25)18-3-1-4-18/h5-10,15,18H,1-4,11-14H2
INCHIAUX=IQOWHZHNGJXGHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216921
SCANS=5438
39.023525	789.784668
44.0494	145.042984
51.023624	67.060272
53.038528	252.19931
54.034546	36.278957
55.054386	3652.916504
55.061745	74.247177
56.049526	309.199524
69.044662	57.188694
69.069702	117.461082
70.065651	181.360413
71.069664	20.702766
79.01828	263.159241
81.068954	236.606049
83.026909	30.117958
84.081093	540.915405
85.075729	151.470566
92.050514	13.967443
95.012901	4914.083984
95.019218	75.90728
95.029282	491.699066
98.083641	160.386963
98.095428	112.769249
99.057457	93.561638
99.092575	260.995148
99.100136	112.091148
104.049965	28.307194
110.097214	1304.757202
111.091873	143.212585
112.112823	513.464233
113.038177	80.292786
122.023094	138.780228
122.039871	4355.682129
122.097557	70.901794
123.035774	369.984039
133.044571	6353.119629
133.058197	100.417694
134.03981	201.743408
136.114151	79.874939
140.0504	302.648041
145.043594	96.06543
148.018188	35.715771
148.048447	42.270664
148.056015	779.589722
152.130905	98.52475
153.138901	1568.138428
159.044098	53.588772
160.055527	6934.180176
160.073929	102.563072
172.056793	144.605667
188.050278	5436.364258
188.064804	12.499076
189.060226	67.855278
202.066849	432.139221
215.898193	31.333508
215.967438	54.383343
215.986877	27.862301
216.03363	37.669525
216.045471	41965.304688
216.063553	301.794586
216.468903	12.065329
216.742966	23.614431
216.948608	10.154668
217.437546	12.782219
217.750488	16.292908
218.057007	260.666077
218.5065	13.193157
245.073761	212.684769
258.159698	41.810997
259.088348	334.031189
261.103577	150.45343
272.106537	213.134109
273.103149	8512.556641
273.119202	58.681042
274.093781	35.371643
274.122192	21.066462
285.104309	140.893326
286.092529	33.237518
299.118744	1063.392822
301.133942	709.209167
301.1427	40.109177
313.133057	258.239319
313.142334	43.858543
316.145721	2344.77124
316.159882	51.832546
324.151428	153.381943
327.150208	1292.669922
370.193207	3872.205078
371.207458	59.100075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216922
PEPMASS=318.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GT 2016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
INCHI=InChI=1S/C19H31N3O/c23-19(9-5-4-8-16-6-2-1-3-7-16)22-12-10-17(11-13-22)18-14-20-15-21-18/h14-17H,1-13H2,(H,20,21)
INCHIAUX=YTCGNPGLMAECND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216922
SCANS=5439
38.015923	58.275913
39.023281	172.834671
41.039249	181.396362
43.054485	52.126904
53.038631	328.442902
55.054367	3145.049316
56.049442	339.627716
57.044384	95.132446
57.070255	54.422749
65.038544	427.335052
67.054367	3605.320068
67.063461	52.903305
67.07296	40.535458
68.049728	43.670036
69.044838	3802.925293
69.05352	157.029907
69.069954	687.350952
70.042213	80.960068
71.051704	145.675842
71.086487	90.029747
77.038376	457.981964
79.054398	2611.902832
79.063324	61.523254
80.049805	86.439919
81.044472	725.526245
81.049805	31.543776
81.069771	6479.366699
81.078629	146.013657
81.660004	11.010503
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83.08532	773.4375
84.080971	571.658264
84.091324	25.014654
85.065132	66.867584
91.053955	883.6651
93.069931	1942.676758
93.077171	38.416767
94.063919	123.232941
95.060295	489.793243
95.085442	836.791321
96.080803	687.483765
97.100288	197.753189
105.069717	194.450943
106.051964	274.335876
107.060722	967.743469
107.070007	56.794884
107.086235	1083.685669
108.081146	174.186081
109.075684	691.97644
118.065025	102.501976
119.059944	333.183167
120.068726	828.27533
121.101196	255.223755
122.095589	239.254639
123.092278	312.169403
133.077362	138.3918
134.079956	24.943501
135.091705	9360.175781
135.10347	39.06197
135.110657	35.132088
135.636322	22.281321
135.681076	15.223293
135.835785	24.794889
136.08699	46.351822
136.110504	35.335842
147.11499	53.444008
149.132523	1146.022583
150.102539	6446.293945
150.112717	164.356522
151.09874	56.096428
151.988876	17.971235
152.09668	31.005507
152.104538	23.87192
152.118179	29450.443359
152.133087	233.608215
152.742813	34.549774
152.774063	12.110125
153.097916	10.535066
153.112549	113.546677
153.325241	23.020702
153.457123	13.829657
190.133453	238.870407
232.207001	159.621796
300.244659	1205.092285
300.273773	50.494186
301.238831	66.050262
318.254211	6083.321777
318.27124	101.761765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216923
PEPMASS=309.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenylbutazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216923
SCANS=5440
55.018265	135.200745
65.039413	1208.689575
77.038483	1854.147705
77.046082	77.218231
79.054413	39.020893
91.054596	216.933258
92.0495	834.041992
94.064636	664.764771
104.049538	258.575165
106.064865	373.221588
118.065033	88.40406
120.043999	447.906342
130.028397	97.607994
132.044632	178.082779
157.039673	391.543732
158.062592	81.23938
160.108887	18.377048
160.113266	297.025085
190.121307	168.754868
263.082001	685.28894
291.113251	1111.123291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216924
PEPMASS=454.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lafutidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
INCHIAUX=KMZQAVXSMUKBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216924
SCANS=5441
131.034042	4496.414062
131.042404	53.064953
134.058426	131.127014
215.117111	85.270164
242.103317	171.204147
284.173309	989.359497
290.069763	481.155762
356.141968	396.201111
373.144257	2096.689209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216925
PEPMASS=432.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lafutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
INCHIAUX=KMZQAVXSMUKBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216925
SCANS=5442
42.033817	112.863838
44.013733	245.21701
53.038399	686.385376
55.054787	429.268311
56.048931	307.468231
62.99007	146.127716
64.170738	93.140388
67.053818	635.786499
68.050034	1656.574707
68.062149	613.995789
69.057159	702.457092
70.065132	10964.538086
70.075645	65.408485
70.16568	28.782984
71.073593	135.274002
78.0336	144.59996
79.041092	75.655273
80.049088	891.960876
80.990967	47.485115
81.0336	21379.435547
81.043617	147.361816
81.800934	15.514884
82.064964	583.080627
83.036423	6018.682129
83.043755	125.92337
84.073013	68.59996
84.080963	12370.719727
84.090118	150.58728
85.081123	273.377258
86.096924	342.209167
94.066422	189.067978
95.072876	246.812744
96.044556	9434.135742
96.080315	141.476669
98.05912	25.672365
98.088341	139.153259
98.096443	48015.222656
98.108932	635.533569
98.382889	86.0
98.389122	73.080856
98.844681	36.136162
99.010262	25.702131
99.026978	108.417137
99.049088	31.617054
99.740341	19.944691
105.069855	205.110809
106.063332	156.093719
109.053291	943.307129
110.060036	3734.719727
110.077301	108.885155
111.068001	18147.769531
111.081093	108.289597
111.690689	17.025543
111.759247	11.080853
112.077034	348.722046
112.112419	160.148834
121.065826	96.621277
122.095757	191.731903
132.081009	192.859421
134.059601	611.493896
134.097	212.463989
136.109894	185.489334
136.116974	113.651047
137.120132	1271.241089
142.03064	173.178604
146.059784	46.885155
147.068817	150.740341
158.026794	517.269836
159.034821	16001.599609
159.047028	65.37027
160.185074	11.0
161.030991	287.404449
161.08287	2420.153564
164.120605	41.791431
164.130707	171.238525
164.139969	84.565971
176.129227	240.161514
191.118118	507.622925
192.125305	10731.436523
192.142853	46.506435
193.133392	74587.585938
193.149933	790.023254
193.167953	103.23391
193.219009	11.080853
193.43721	44.697906
193.535492	54.268101
193.54425	35.404263
193.917892	27.131939
194.036362	25.131939
194.592453	10.459574
194.671509	28.88938
194.739273	47.591511
195.506958	37.27655
204.090271	97.025543
205.130814	169.255432
206.139679	206.097946
218.104172	1530.47168
232.120728	35.40004
240.068878	1378.154297
263.19397	76.757439
266.071533	389.686707
273.156555	392.979065
334.158112	279.229889
351.148163	134.331863
351.161713	11212.001953
351.180054	214.242554
352.176727	206.851501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216927
PEPMASS=383.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3W50I0PROQ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)NCC1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1
INCHI=InChI=1S/C18H23FN2O4S/c1-2-17(22)20-10-14-11-21(18(23)25-14)13-3-4-15(16(19)9-13)12-5-7-26(24)8-6-12/h3-4,9,12,14H,2,5-8,10-11H2,1H3,(H,20,22)
INCHIAUX=RYPCUAJXKPWTPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216927
SCANS=5444
44.98848	38.190338
55.054508	464.28363
56.049553	2712.121582
56.056911	31.788445
57.033375	526.983398
58.997017	61.405083
62.990013	3291.150635
65.039085	106.996765
67.054054	62.898472
74.060173	270.568665
77.005394	255.99707
89.005936	296.402588
99.02581	136.18541
117.036591	832.744507
122.038933	199.898331
123.056	61.159832
124.055534	222.562881
127.051628	53.47707
130.064209	117.407051
136.056244	466.335541
136.065659	66.913422
139.075638	54.14513
142.064209	67.701118
147.056824	76.237175
148.05603	375.734467
149.075317	37.179462
150.071655	700.278137
150.084427	60.510864
154.011856	41.797398
160.067383	93.016533
162.070816	524.202698
162.080948	47.291901
164.089188	232.568054
175.079315	60.255417
176.086838	472.888123
178.103485	281.996979
182.062363	109.340019
188.084167	138.430237
190.10173	170.821381
194.044876	60.611702
194.098938	84.482994
204.116821	173.048294
211.087738	52.568687
212.08847	84.544533
216.117493	106.447052
219.06749	63.153
220.060104	58.040257
223.104126	81.828545
228.08551	188.746078
237.104782	474.463593
240.085999	1362.064697
249.108643	67.609673
249.138062	102.367294
254.060989	70.152466
254.098267	169.175781
254.102066	285.134247
265.13504	182.801071
266.101654	1669.560425
266.119507	43.525173
267.096741	30.414431
272.075867	1448.083008
274.067963	86.432159
309.111725	82.102463
327.117401	9070.69043
327.132111	205.006699
328.099335	300.693176
339.15509	89.609718
383.142792	295.335144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216928
PEPMASS=394.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQW4X08BXE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2
INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27)
INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216928
SCANS=5445
25.419905	43.265633
36.725327	12.846195
41.039631	55.136585
42.033844	143.337341
44.013439	678.887329
44.049576	1152.000244
44.053383	37.171741
53.038151	243.822906
55.017998	98.473083
55.054359	3470.603516
55.06004	17.759523
69.033112	88.315529
70.065086	1969.866821
70.069878	77.407402
77.038361	326.124207
79.054382	217.170242
80.050461	116.977173
81.033485	282.168243
84.08065	45.77494
91.054413	58.321629
94.066345	120.611877
95.071266	31.591686
96.080711	460.926544
98.012474	28.817654
98.041161	96.83004
98.060043	64626.640625
98.071518	764.186279
98.076096	22.932318
98.09687	30.969629
98.209145	19.054699
98.339272	10.094253
98.345604	108.303047
98.351852	81.77211
98.62928	15.81959
98.638542	24.498528
98.647903	11.41549
98.662384	13.003977
98.685753	16.218885
98.727219	21.792524
98.758507	31.626156
98.769165	11.53842
98.810959	12.954072
98.853012	15.353116
98.910805	31.455023
98.959015	12.314489
99.056458	250.339264
99.184746	16.667929
99.24511	37.490788
99.408081	12.154141
99.425377	11.086218
99.514	11.272407
99.797127	12.922718
103.055244	184.630341
105.070328	332.324127
106.065208	5450.831543
106.077972	54.624718
107.049637	51.953808
107.075027	11.777133
107.084404	30.736866
109.064651	53.959507
110.060944	751.372925
112.075623	2570.475586
112.083763	59.22435
113.084145	108.730461
114.091652	60.106529
120.058098	38.746445
120.080063	18.86133
122.059792	39.445122
123.092392	71.695885
124.077225	253.199295
126.092911	49.204243
127.086044	176.28093
132.058121	10.735917
135.079666	297.023193
136.084839	78.717621
137.058777	282.172577
139.086884	172.780807
141.102386	5612.211426
141.113419	39.014847
146.095139	140.560867
161.057846	178.589935
162.062683	67.883835
163.075241	1594.064209
163.084778	66.806961
175.085251	52.91465
187.086823	42.466888
232.143555	55.200859
244.144653	71.18293
258.158966	102.255386
259.146942	53.280399
260.127686	1283.584351
261.12558	47.728149
272.12677	28.668966
274.140564	81.801903
289.155243	1329.427368
337.190796	61.400593
349.192383	35.082325
394.21283	2342.205811
396.210999	44.442905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216930
PEPMASS=502.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216930
SCANS=5447
39.023277	38.336617
41.039112	480.702728
57.070141	13865.62207
57.080036	191.269257
57.087502	37.139664
57.166283	21.560106
85.063683	62.685421
90.994263	133.673355
94.991814	58.066818
135.066238	50.073769
136.061478	292.54245
139.013641	110.652298
162.077057	1724.8396
162.090881	39.757095
178.071121	37.454884
192.087753	2269.852539
192.10112	41.079376
193.09462	35.716839
208.085114	16.170012
226.048309	964.061462
226.061096	46.893208
238.046341	92.389954
256.059235	20854.195312
256.072815	23.327143
256.078796	92.3106
256.157837	12.833794
256.3284	20.017046
256.901825	28.343212
256.916687	10.928125
257.009857	14.253135
257.04007	20.609222
257.079102	78.225487
268.059326	76.242043
274.069855	2215.876465
278.039856	12.119573
286.071228	644.366394
312.125122	53.306675
340.117371	1241.691772
341.125702	62.298412
341.174774	26.911928
358.127411	6744.487305
358.156647	42.821732
370.128296	245.179626
442.185059	2017.762939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216931
PEPMASS=373.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meprednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3
INCHIAUX=PIDANAQULIKBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216931
SCANS=5448
39.02317	140.808746
41.0392	41.335197
43.017971	519.398438
55.017574	134.819901
55.054161	156.248703
57.038044	105.095085
67.054688	445.44101
67.496307	15.570844
69.03344	222.244736
69.070267	176.914597
71.012566	106.327728
71.0495	110.390244
77.039597	121.999001
79.053772	381.235626
81.06971	719.933899
83.050682	61.318802
85.065292	73.014145
91.054192	646.108215
93.069893	310.438629
95.085609	944.43457
97.065132	213.840607
103.053413	47.383984
105.070518	788.624817
107.0858	1069.670166
109.06485	240.270508
109.101562	255.355728
111.080498	70.222794
115.05423	100.659027
117.070976	276.963806
119.085709	1067.883423
121.064911	1112.97229
121.073479	37.536652
121.101616	414.151306
123.080345	273.884216
125.060135	408.703491
125.095932	54.796169
128.061539	225.566971
128.06781	22.234514
130.078842	98.752144
131.084244	389.225128
132.058289	209.805115
133.100296	95.237137
135.080154	634.927551
137.056946	55.225231
137.088486	16.588047
137.095535	95.419426
141.069809	149.658707
143.068466	34.869987
144.056168	59.250156
145.065002	311.041229
145.101913	193.052124
147.080399	2452.212402
149.095398	272.197083
151.076584	106.10495
153.071884	31.365309
157.100937	102.98819
158.072372	257.502045
159.081039	1202.655518
161.05751	72.650589
161.095474	611.976196
165.092834	84.630661
167.085449	196.595795
167.107742	78.948555
169.065536	119.621735
171.080872	1178.998657
172.087891	79.711548
173.095673	771.083984
179.108826	66.286018
181.065765	20.925625
182.070465	25.490929
183.088638	60.590691
185.095413	269.087494
187.074936	190.893784
191.086075	46.036648
193.1008	224.753067
195.115784	63.673462
196.087341	55.033421
197.094604	419.001587
199.109818	198.262863
201.087814	20.303324
203.10762	146.816711
205.099991	48.561962
209.094727	224.228088
209.130417	51.009117
211.110962	749.252808
213.126892	401.643494
215.105438	419.627319
221.094025	19.972315
223.107498	42.136269
223.113907	517.904602
226.135849	17.884743
227.143143	141.730652
232.12294	36.282959
233.096573	77.114136
235.1091	152.984802
235.118393	48.072952
238.202438	38.049927
239.104996	120.720848
239.143539	332.796417
249.119675	41.647404
249.127258	140.979538
251.142624	108.459541
252.153442	181.110306
253.124954	136.409912
255.137054	352.535645
259.109283	42.173687
263.142639	251.741547
265.152588	19.063259
265.160126	276.603058
267.139038	67.934921
267.177124	175.446518
273.127747	46.228065
276.152985	175.71669
277.157318	269.88443
279.135773	45.846199
279.174286	643.5354
280.171051	51.023003
281.149261	62.276531
283.135223	60.969852
286.136658	104.780121
290.131622	68.307022
291.175262	281.883026
295.168793	134.834061
301.15683	78.961662
309.182281	75.18792
311.159851	30.618273
311.167999	55.181995
319.167877	142.665955
327.200623	34.673908
337.180786	79.415901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216932
PEPMASS=404.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxaminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC1c2ccccc2COc2ccccc21)CC(O)COc1ccccc1
INCHI=InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3
INCHIAUX=SZQLTQPHXXXMNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216932
SCANS=5449
56.049213	95.0
58.064983	1002.0
64.673141	11.0
73.026749	110.0
77.038948	204.0
79.020905	103.0
79.054375	193.0
82.442833	11.0
91.053696	282.0
100.078835	131.0
105.07019	923.0
107.049728	1246.0
115.054001	472.240753
116.106163	91.0
117.070435	215.0
118.309799	39.0
121.06237	11.0
127.055168	71.0
128.034271	47.0
128.061081	164.0
129.068924	823.833313
129.844421	54.0
131.05098	269.346924
132.31868	105.0
132.488556	27.0
133.065216	203.0
141.071045	77.0
145.066284	170.0
151.053802	98.0
152.061157	495.0
158.499756	75.0
165.069489	370.0
167.085587	3974.0
167.093857	104.0
167.101974	103.0
167.15274	111.0
167.691269	41.0
170.524063	27.0
174.374649	11.0
177.066513	307.0
178.076202	396.0
182.122162	60.0
182.973083	11.0
193.099457	307.329407
193.116226	11.0
194.072357	372.0
194.117142	111.0
195.080338	4499.792969
195.096512	11.0
202.08139	113.0
205.176468	35.0
207.115784	92.0
208.088852	56.0
208.134171	104.0
221.096863	692.0
223.097015	121.0
223.111389	1714.414307
238.618042	11.0
251.141769	11.0
266.146515	43.0
294.187958	85.0
295.636353	32.0
297.074768	15.0
307.142242	11.0
310.184387	255.779663
335.399323	11.0
339.623535	11.0
364.395752	11.0
386.20929	31.0
404.221649	1971.363403
404.242889	94.0
462.074371	11.0
507.656952	11.0
555.413025	11.0
764.076904	11.0
851.537476	11.0
954.575073	11.0
1071.768188	163.0
1220.753784	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216934
PEPMASS=390.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=205881-86-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c2c(cc(F)cc2)c2c1c(=O)n(-c1ccccc1)cc2C(=O)N1CCCC1
INCHI=InChI=1S/C23H20FN3O2/c1-25-19-10-9-15(24)13-17(19)20-18(22(28)26-11-5-6-12-26)14-27(23(29)21(20)25)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
INCHIAUX=QQWHWWDIFGNCLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216934
SCANS=5451
55.018505	74.264633
55.054466	3469.575684
55.063622	44.841713
56.013275	517.996948
69.033722	112.839073
70.06562	92.001503
90.977203	19.852497
93.033562	47.811729
98.060043	3035.88501
98.0672	93.034859
106.065651	93.635048
133.044128	13.957235
158.039536	1349.276123
160.055527	204.575867
162.072433	27.656042
186.034302	1360.421631
186.043259	41.943176
188.050903	27.027487
198.060791	28.957979
204.045792	280.601135
235.081512	33.666241
263.098022	202.39035
276.067566	81.574127
291.082092	18.03895
291.093292	1386.81189
291.106232	10.715366
304.065338	59.82637
305.073639	106.230034
312.116791	28.063147
319.088013	7954.490234
319.113861	19.124725
319.127869	16.803009
320.115448	13.18283
321.105042	71.512924
390.160828	1653.32312
390.177734	13.87754
390.191864	22.191488
391.168793	81.661758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216935
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amfonelic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2
INCHI=InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)
INCHIAUX=WHHHJDGNBVQNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216935
SCANS=5452
51.023331	11.437423
65.040894	15.637756
75.02433	13.347969
77.038918	102.1605
77.049522	13.313639
78.034325	21.049345
90.033775	76.167152
91.054337	128.117935
102.034256	112.614723
104.049454	42.199287
117.0439	89.96183
120.045105	20.688599
129.044891	401.351135
129.057327	10.162741
129.068954	10.277904
130.029221	180.34549
130.039413	75.111313
130.051254	16.744658
141.068527	10.308559
157.0392	1718.990234
157.043381	12.282935
157.053192	18.714909
158.036194	25.565382
166.064102	15.55323
167.072479	24.444679
175.048172	11.011049
180.081161	16.305275
185.031906	82.585472
185.037231	27.211878
235.086487	49.327927
263.081421	2582.167236
263.092438	40.233459
265.084229	18.693621
281.089325	13.615459
281.095306	23.3717
291.113068	3225.836914
291.125	29.949528
291.132721	11.444013
292.130402	22.984631
309.125031	112.687614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216936
PEPMASS=331.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amfonelic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)O)c(=O)c2c1nc(Cc1ccccc1)cc2
INCHI=InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)
INCHIAUX=WHHHJDGNBVQNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216936
SCANS=5453
55.054211	15.335779
67.053848	41.131954
79.053894	18.57394
81.069603	20.692444
105.069153	11.991159
170.084793	10.048884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216937
PEPMASS=443.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amtolmetin guacil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
INCHI=InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216937
SCANS=5454
261.103485	67.98143
291.109955	72.596146
319.104248	185.677933
443.157867	1240.972778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216938
PEPMASS=421.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amtolmetin guacil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
INCHI=InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216938
SCANS=5455
70.636078	59.746128
91.053902	35846.949219
91.064911	457.845184
92.639839	39.390095
119.048943	99820.90625
119.061378	5362.439453
119.945007	11.0
120.044609	4817.181641
212.106613	14846.070312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216939
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)
INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216939
SCANS=5456
39.02367	131.404419
41.039146	113.196899
43.017879	283.126312
43.054836	236.735031
55.054485	588.426331
57.033451	161.423706
57.070007	150.438416
59.048756	141.100891
67.05423	741.264893
69.033325	208.556046
69.070511	1280.852539
71.050041	199.84848
71.084831	85.34771
79.054512	1146.938843
81.069778	2995.487061
83.049179	1268.709839
83.085518	703.432678
85.065033	135.486847
91.053787	936.119751
93.069695	3218.633789
93.084526	79.771072
95.049347	564.346008
95.07074	70.052704
95.085358	6108.736328
95.09951	104.272575
97.06369	539.623962
97.10041	513.985229
103.054512	76.218338
105.069466	1363.914795
107.051773	83.722229
107.085579	4940.509277
107.096344	104.257195
109.064552	831.96167
109.101135	3454.838867
111.04361	87.330887
111.080391	479.829254
111.117043	121.419487
119.085869	2975.929199
121.064812	521.840576
121.101349	5969.326172
123.080711	469.037201
123.117027	1257.981689
125.060646	160.102753
125.096863	635.930237
131.085617	630.579773
133.101227	2299.788574
135.080612	1828.085815
135.116898	4537.833496
137.096802	370.105438
137.132523	331.129425
139.111603	569.877563
141.090897	138.538177
143.085464	177.096558
145.100983	925.46875
147.081558	125.299637
147.116302	1434.912354
149.096069	3421.06958
149.132416	768.480957
151.112427	139.189804
153.128464	243.069153
157.099976	192.536743
159.116745	949.847656
161.094696	381.538513
161.132614	859.781738
163.111923	192.556976
163.148056	584.75293
167.106964	96.872444
167.143784	104.207451
171.117065	319.494141
173.095032	136.926865
173.13269	986.54303
175.112701	335.827026
175.148148	2133.2229
177.128448	141.306763
177.163605	1375.731079
177.175293	75.008591
179.106537	186.999237
179.142838	450.701965
183.116898	136.558304
185.13324	145.013458
187.14975	344.275452
189.164108	2617.208984
191.179764	705.475525
197.130737	108.342224
199.148773	628.006592
201.164322	315.550751
203.181259	168.9552
205.123169	69.765503
207.173386	350.252594
211.149597	232.780075
213.161331	274.831451
213.168869	150.431061
215.14415	405.16272
215.179626	223.756454
217.157761	1180.145508
219.138443	85.304855
221.153244	291.759247
227.181442	116.808357
229.161179	300.87854
231.174484	223.817184
235.134583	73.283981
235.169189	3148.544678
241.194458	187.403809
243.134399	100.675705
243.206833	84.820511
245.15416	276.005646
245.191788	248.583847
249.148651	226.365128
253.192169	224.992371
255.210678	173.952988
257.190552	208.045135
259.16745	150.992264
259.205658	69.529778
261.148315	174.8508
261.180939	80.928284
261.191315	76.254364
263.16394	1117.25354
267.210052	178.723221
269.190308	147.400024
271.205688	740.827881
273.184143	171.041748
273.219208	234.862335
275.201355	125.803642
277.181	186.189072
285.222565	240.624588
287.203125	110.659836
289.181824	103.539635
289.214905	121.701988
291.194092	457.234802
291.202698	93.415649
299.201508	243.876816
301.216675	112.645592
303.194305	122.792969
313.215942	74.178596
314.217468	115.166061
317.211182	3676.174316
318.227753	84.530151
319.246185	83.143761
327.270325	102.449333
331.226868	366.611786
357.244446	113.156525
389.319916	400.01532
407.331085	1245.656494
407.350464	91.111938
408.319336	93.746445
425.34198	1512.852173
435.326447	433.52475
453.337311	889.468323
471.347198	20903.34375
471.374573	236.387238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216940
PEPMASS=585.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ouabain [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
INCHIAUX=LPMXVESGRSUGHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216940
SCANS=5457
43.011814	122.535233
57.028286	198.703064
71.008812	36.507717
71.044296	1156.606934
71.050262	146.142944
73.024139	151.94545
79.049934	109.250168
81.065796	229.88588
83.045792	502.49881
85.025322	2197.637451
87.041153	77.05011
91.051804	243.841156
93.066826	183.933014
95.083298	78.341194
105.067978	261.605042
107.085205	145.778427
111.04174	340.270508
117.069923	308.363739
119.084343	145.668839
121.064713	100.61937
125.059868	111.484833
129.054077	299.638397
129.069031	483.732605
129.470978	20.990683
131.086868	630.168823
133.06485	116.493576
133.10202	179.742981
135.082016	82.124527
141.070419	640.140198
143.085876	397.100616
145.102493	295.279144
147.081726	136.3936
147.117401	27.240963
149.097977	90.802521
153.055679	79.483681
155.085587	132.844223
157.104156	2143.29541
157.116028	64.480209
159.086151	106.227669
159.119629	265.544525
161.098602	333.786774
167.089447	95.579849
169.105484	162.240097
172.123001	84.831314
175.116745	66.008606
179.082657	58.510147
179.112503	35.808918
181.093491	77.154396
183.119751	95.832657
187.116257	173.256683
194.109192	40.391445
195.122543	114.431465
206.110229	57.445465
207.109406	188.969711
207.123108	92.755257
209.101151	50.490032
209.136703	100.40744
219.123566	206.173691
221.088776	204.369751
227.113251	148.521576
233.139862	110.719482
248.154556	64.09861
259.156769	252.352524
273.17337	99.145615
275.188782	147.80452
293.201477	90.098038
301.16803	343.216064
309.157867	46.494576
319.178802	873.545166
320.194885	49.153397
321.191925	435.137787
323.173859	171.170898
323.180817	96.5504
331.17984	178.917435
337.173645	46.706535
337.190125	745.336426
341.182953	219.769623
349.189575	1376.902954
355.200226	1758.776611
367.20285	1504.639038
373.206848	257.672791
385.21051	745.97522
403.220093	513.691406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216941
PEPMASS=502.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216941
SCANS=5458
37.962872	19.7446
39.016502	278.113739
41.032017	623.623718
57.064392	23090.582031
135.058334	135.554382
136.063248	388.639221
139.014709	81.111717
162.08049	3156.659912
163.078415	237.871521
192.093842	3987.414307
226.055847	1572.19519
238.057358	222.515778
256.067261	35927.070312
256.086578	108.674988
257.047424	68.303925
257.795197	34.394627
274.078613	3738.752197
286.079865	715.697571
340.127777	1095.934204
358.137543	12429.459961
370.139832	324.361328
442.193939	2643.252197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216942
PEPMASS=443.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amtolmetin guacil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
INCHI=InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216942
SCANS=5459
43.013046	125.954224
105.067368	173.856323
275.124878	74.583595
291.120117	455.841675
443.167084	2484.029541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216943
PEPMASS=471.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)
INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216943
SCANS=5460
20.468523	11.0
43.269043	11.0
67.049553	109.0
69.066467	144.0
71.044441	126.0
81.06781	86.0
83.082794	125.0
87.038887	112.0
89.053658	84.0
89.058105	142.0
89.064034	13.0
95.081512	369.0
105.068939	70.0
109.099808	99.0
119.085129	92.0
121.100761	21.0
122.160919	31.0
124.0868	76.0
127.073792	91.0
133.102661	196.0
137.096222	11.0
149.132568	90.0
153.683975	11.0
173.025803	93.0
179.845657	11.0
189.140213	119.0
189.200699	131.0
199.154007	88.0
205.203888	109.0
215.808746	11.0
229.175262	105.0
231.184067	67.0
243.14653	98.0
265.222229	132.0
307.269104	105.0
317.22467	204.0
331.313202	75.0
365.35257	61.0
435.324768	151.0
453.346985	158.0
471.351868	121.0
473.333588	65.0
473.351837	187.0
508.348541	86.0
549.818115	11.0
602.658142	11.0
809.081177	11.0
967.979858	11.0
1034.129761	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216944
PEPMASS=585.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ouabain [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3
INCHIAUX=LPMXVESGRSUGHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216944
SCANS=5461
45.025928	208.864639
55.011597	103.262009
55.048271	94.450607
57.028881	220.954758
71.045799	1328.605347
79.051582	115.246796
81.067749	210.830307
83.047043	601.664001
85.026787	1709.082642
85.033844	60.390327
91.052528	287.691864
93.067719	258.370331
95.082306	155.591782
97.06459	90.20163
105.068848	176.297897
111.042915	308.309723
117.069862	133.901138
119.083847	165.69101
125.059219	290.038239
129.054413	365.744781
129.069702	833.620483
131.085419	414.243011
133.064804	39.198395
133.101501	279.230347
141.069183	602.305908
143.086304	540.109802
145.06456	83.688805
145.100983	249.754333
147.065109	218.689926
147.081375	129.365891
147.114777	44.964729
153.052322	136.444687
155.085358	262.18866
157.064392	105.886299
157.101212	1770.088257
159.079773	258.886719
161.09729	133.335175
165.090637	84.027626
169.102432	458.075287
171.116425	85.83065
173.095123	212.311386
185.094238	37.260979
185.134048	133.500412
187.112411	79.293419
195.117996	89.150444
203.10762	106.979744
207.101318	61.414333
209.133713	120.546967
211.111176	120.197823
218.074921	16.82151
227.103455	211.114304
231.102615	76.79866
273.165192	152.75444
275.178619	131.909454
291.173431	200.383316
295.17334	100.984077
305.154449	65.243752
307.170288	83.161324
313.160522	44.188694
319.17041	561.316589
321.18692	425.265961
325.178741	89.209557
331.17041	241.155151
337.178772	1330.800781
338.190094	107.43779
339.195282	325.929718
341.179474	106.648453
349.181122	1156.328735
351.184265	48.741581
355.189819	1331.926758
367.190491	1189.748779
373.199127	293.510986
385.202209	871.027649
403.21344	306.37677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216945
PEPMASS=394.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQW4X08BXE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)OC(CN1CCC3(CC1)C(=O)NCN3c1ccccc1)C2
INCHI=InChI=1S/C23H27N3O3/c1-28-19-7-8-21-17(13-19)14-20(29-21)15-25-11-9-23(10-12-25)22(27)24-16-26(23)18-5-3-2-4-6-18/h2-8,13,20H,9-12,14-16H2,1H3,(H,24,27)
INCHIAUX=QSTYMRMEJNQSJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216945
SCANS=5462
42.025673	92.110344
43.048954	84.171196
44.00526	580.727417
44.041874	1329.394043
44.046413	122.867233
46.779766	63.2243
53.033253	216.3573
55.011208	226.302872
55.048748	3802.571533
56.044006	64.112114
69.029488	53.097347
70.061447	1422.103516
76.249275	51.806278
77.036545	305.279846
79.053169	195.963837
81.031097	420.177643
82.06266	109.725334
83.047234	306.230225
84.078171	197.958893
91.05175	93.822571
94.063065	139.878082
95.066246	71.941757
96.078995	550.827576
96.552574	14.275394
97.992622	47.884708
98.027214	87.96122
98.03392	97.182358
98.043411	35.890202
98.0588	65530.386719
98.070442	853.737793
98.079895	56.687031
98.346268	165.271729
98.352501	124.781067
98.603645	13.647463
98.707382	24.35647
98.725525	15.128989
98.815323	13.746581
98.840149	36.105026
99.054123	248.124313
105.068573	134.210342
106.06427	5063.255859
106.082458	139.76593
107.048271	226.575409
109.065201	183.511536
110.058571	883.869141
112.074989	2301.642334
112.085846	83.367561
112.290062	21.362295
118.065117	36.633518
122.060631	57.105675
124.075798	258.852753
126.090332	35.584461
135.080444	434.005188
137.057922	152.927017
137.063599	36.985115
139.087097	164.27153
141.102219	5562.830566
141.11824	18.44599
146.095139	154.792709
158.09552	22.205818
161.059967	252.44548
163.068619	31.233162
163.07547	1251.53418
175.121399	57.480717
244.13382	34.860718
244.143951	149.49054
258.160583	167.084991
260.129089	1744.989502
274.145233	39.771881
289.154205	1569.018921
337.191589	152.435623
394.213196	2169.422852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216946
PEPMASS=404.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxaminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC1c2ccccc2COc2ccccc21)CC(O)COc1ccccc1
INCHI=InChI=1S/C26H29NO3/c1-27(17-21(28)19-29-22-10-3-2-4-11-22)16-15-24-23-12-6-5-9-20(23)18-30-26-14-8-7-13-25(24)26/h2-14,21,24,28H,15-19H2,1H3
INCHIAUX=SZQLTQPHXXXMNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216946
SCANS=5463
21.251261	18.823744
21.84384	13.428169
41.029598	20.060633
41.585934	18.942192
42.02512	43.452122
44.041496	979.733398
45.036766	14.737892
47.43359	22.042538
51.016731	27.361036
55.0126	91.750908
57.06435	24.655607
58.060101	2836.709229
58.066208	94.083199
59.045223	21.127728
67.050919	34.572834
68.04467	18.185043
70.061577	268.149353
71.070801	20.287287
72.077232	45.006824
72.083305	24.389778
77.03582	571.605286
77.044777	26.89863
79.052055	483.580078
79.062454	14.373643
84.0793	122.338936
88.074013	107.654243
91.052536	920.273071
93.068001	24.109314
95.046776	35.097935
98.095108	158.330444
100.073875	66.188301
103.052971	202.218582
105.068985	2130.95459
105.078232	20.063725
105.085625	16.137285
107.047966	3063.577393
107.055115	22.137959
107.062027	37.210693
108.057655	24.95484
115.053947	435.376587
116.061607	53.839844
116.106125	266.965515
117.069092	805.909607
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119.049004	89.500114
121.063942	46.930367
127.052963	114.691528
128.06163	416.643311
129.069199	1799.257202
129.07695	57.6661
130.067749	43.665482
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131.056396	51.731113
131.084473	43.706253
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152.062012	750.621277
152.074402	18.988501
152.080673	21.300297
153.061752	43.572762
154.07753	34.027874
155.058868	30.246401
155.085632	37.471119
160.111435	25.85758
162.091797	28.052694
165.070068	830.215454
166.071426	17.674566
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167.08522	10996.610352
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168.014709	14.134566
168.105331	17.366077
169.100052	27.56109
176.062561	44.911285
176.107651	18.758743
177.069672	929.314758
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178.12178	63.299187
179.085953	140.268402
180.093109	198.034775
180.103394	57.441631
181.065323	57.641216
182.0737	47.517838
182.116989	250.442612
189.070984	21.37933
190.07782	32.337593
192.091644	59.12508
192.103958	32.341892
194.072815	466.203735
194.110275	24.706692
194.117249	808.514832
195.065384	28.353388
195.080261	9355.566406
195.092026	79.473213
195.097702	35.435741
196.075241	18.129574
196.090302	18.394449
197.095886	262.821075
203.084015	42.031815
204.0896	36.04826
205.074341	19.755339
205.09938	92.244804
208.088745	201.393097
208.131424	40.420441
209.135986	19.698317
221.096344	230.978973
222.10614	30.897305
223.111893	4366.014648
223.124527	26.670223
223.134628	15.619901
225.122864	17.714153
254.154114	51.386402
266.153809	137.073837
292.170654	161.407272
294.185822	97.962341
310.173401	82.36467
310.18045	247.418167
312.199097	13.904332
386.206146	31.211014
386.213654	129.526596
404.201447	43.99094
404.222137	6584.197266
404.238159	20.916452
404.248108	50.374744
405.21109	14.2016
405.40802	16.314825
406.239838	80.550453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216947
PEPMASS=309.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phenylbutazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
INCHIAUX=VYMDGNCVAMGZFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216947
SCANS=5464
39.013287	98.418846
41.029587	120.389641
43.009171	126.629601
55.013107	89.551727
65.034889	391.328033
77.035194	1118.989746
79.051521	60.755844
83.046867	60.455498
92.047806	533.916443
94.06234	445.644012
95.04818	58.801476
104.049179	250.029816
105.032021	99.542831
105.042839	91.670967
106.06356	180.499283
120.04335	240.261108
128.049225	134.13501
131.071487	68.247894
132.043304	215.716614
134.049088	36.703953
146.060791	59.063477
157.038727	210.083023
160.112244	214.712097
174.054001	102.877502
189.110138	21.164999
211.086609	151.434235
263.082916	129.486328
291.113617	302.764465
292.106567	25.03981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216948
PEPMASS=291.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZATADINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1
INCHI=InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
INCHIAUX=SEBMTIQKRHYNIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216948
SCANS=5465
42.024929	144.528778
44.04174	4068.22583
80.048027	121.568733
93.055595	154.400116
94.06311	551.603149
96.079216	420.935669
180.080231	144.597824
194.094925	65.348701
204.077744	82.968857
217.087845	338.151611
218.09639	1286.375244
230.093765	184.464447
232.113235	1818.923828
233.119843	8379.420898
233.136078	168.30304
234.500259	30.826675
244.11319	954.236206
245.099518	72.851059
245.119843	10347.638672
246.144974	62.653351
246.274704	41.464455
248.128311	48.222088
248.143112	18661.470703
249.179077	36.402172
258.128174	707.165771
260.127014	85.700058
260.143127	9820.075195
289.168945	294.732452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216949
PEPMASS=370.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL330996 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNC)cc1
INCHI=InChI=1S/C21H27N3OS/c1-4-24(5-2)13-12-23-17-11-10-15(14-22-3)21-19(17)20(25)16-8-6-7-9-18(16)26-21/h6-11,22-23H,4-5,12-14H2,1-3H3
INCHIAUX=WMTNMICVHUBQRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216949
SCANS=5466
42.025761	89.165627
44.041706	743.095398
72.077187	2145.376221
100.110947	7197.273926
100.1231	85.122643
100.867989	12.588846
254.064102	784.627136
266.063538	240.761734
268.076752	274.480408
297.104523	88.438171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216950
PEPMASS=432.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lafutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
INCHIAUX=KMZQAVXSMUKBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216950
SCANS=5467
24.368389	121.0
38.791229	142.0
43.033699	252.0
43.050507	137.0
43.27037	170.0
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48.383171	112.0
51.838039	114.0
53.013054	127.0
53.032558	1488.0
53.037079	123.0
54.362106	123.0
55.048965	487.484375
56.04332	414.898407
57.051834	446.0
67.050819	699.789734
68.045959	1404.0
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70.041641	112.0
70.061676	11687.072266
70.06974	555.404785
71.057564	114.0
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80.047638	1092.808228
80.930573	128.0
81.03109	24675.0
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82.063431	611.886658
82.772263	128.0
83.034142	5671.902344
83.04686	219.0
83.070389	1625.796753
83.912247	116.0
84.014435	113.0
84.047554	130.0
84.078743	20083.0
84.088936	148.0
85.087196	1772.199219
85.094582	124.0
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96.042709	11794.0
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97.068512	151.0
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98.085266	221.0
98.095306	57730.0
98.099632	211.0
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99.103073	252.131622
105.067917	219.0
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108.043724	807.0
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110.058907	5992.871094
110.094986	150.0
111.066895	24118.0
111.076378	286.0
111.102562	321.0
112.07531	662.471924
120.460052	144.0
122.059196	221.0
122.094582	115.0
132.082245	306.0
133.064117	132.0
133.086182	110.0
134.059174	404.0
134.073685	115.0
135.067291	260.636353
135.112289	120.0
136.065048	119.0
136.111115	284.0
137.11937	2298.777832
146.05957	120.0
146.096344	128.0
147.068512	263.0
148.110168	327.0
150.09137	182.0
150.127518	593.466675
151.307526	133.0
158.02803	350.0
159.034866	17696.964844
159.046844	329.0
160.030838	145.459366
161.029846	422.0
161.083267	2914.48999
164.128708	986.0
172.043381	195.0
176.130569	185.0
177.135941	384.0
191.115662	583.745239
192.125763	12088.02832
192.133636	179.912354
193.120621	176.0
193.133972	87460.671875
193.150284	1231.825439
194.128189	180.0
195.138046	210.0
204.089844	169.0
205.093018	154.0
205.133636	194.0
218.104294	954.0
218.125015	130.0
219.113693	112.0
240.068161	2149.273926
257.152466	135.0
262.186798	322.0
262.190796	310.0
266.067108	564.133362
266.08075	203.460632
273.161957	531.0
295.816376	117.0
334.159882	264.0
351.145996	140.0
351.161469	12488.536133
351.17746	304.0
353.157837	635.282654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216951
PEPMASS=454.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lafutidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
INCHI=InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)
INCHIAUX=KMZQAVXSMUKBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216951
SCANS=5468
23.8727	11.0
30.011379	11.0
35.447964	11.0
43.592396	11.0
55.571056	21.0
68.038216	11.0
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131.033585	3606.109131
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201.101532	89.0
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214.316742	36.0
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242.099106	108.0
242.106445	118.0
266.578766	11.0
282.152557	93.0
284.16452	131.000549
284.172363	1606.99939
284.18399	212.0
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286.498444	56.0
290.067322	546.0
290.077148	112.0
293.538147	11.0
332.090179	37.0
356.138947	500.0
373.142151	1681.0
373.159668	209.0
374.119019	11.0
374.979218	31.0
376.760529	11.0
381.862732	11.0
391.361786	11.0
433.645996	20.0
436.184448	30.0
457.460419	11.0
476.328278	11.0
599.092896	54.0
655.517334	11.0
744.47522	11.0
756.867249	11.0
897.270752	11.0
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1057.246948	11.0
1071.015625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216952
PEPMASS=383.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3W50I0PROQ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)NCC1CN(c2ccc(C3CC[S+]([O-])CC3)c(F)c2)C(=O)O1
INCHI=InChI=1S/C18H23FN2O4S/c1-2-17(22)20-10-14-11-21(18(23)25-14)13-3-4-15(16(19)9-13)12-5-7-26(24)8-6-12/h3-4,9,12,14H,2,5-8,10-11H2,1H3,(H,20,22)
INCHIAUX=RYPCUAJXKPWTPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216952
SCANS=5469
44.041466	91.351013
44.971405	161.420822
55.048717	337.096344
55.562992	30.49654
56.04417	2677.958984
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62.985329	2257.756836
64.982094	128.674271
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112.074097	52.957737
117.03656	1364.36792
122.037315	68.467926
123.061417	78.711769
124.055077	270.065247
135.048157	147.662033
136.055252	367.906128
147.051102	36.665665
148.056213	253.115555
150.069992	439.987457
161.060532	74.478775
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174.067764	84.564346
176.087769	466.194092
178.102676	196.319534
190.10408	172.286316
204.118042	179.231277
204.126053	111.771439
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235.123184	112.534401
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263.153625	48.262802
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327.074738	60.004623
327.117035	7671.808594
328.099121	235.43692
328.648102	12.12499
365.130768	124.58596
383.142792	592.004822
383.205109	52.951889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216953
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
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INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216953
SCANS=5470
38.004818	58.757736
39.013092	79.570244
41.02943	598.164734
57.034557	28.928427
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135.064743	145.659912
136.061707	498.140656
139.015182	116.641327
162.07695	2194.501465
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192.088226	3255.050781
192.102997	84.420013
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208.082016	167.033401
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257.162537	19.111176
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358.127716	9514.666992
358.153503	29.322329
370.128204	527.301331
442.18576	3123.506836
472.195862	133.97934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216954
PEPMASS=373.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meprednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO
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INCHIAUX=PIDANAQULIKBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216954
SCANS=5471
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267.173248	91.25309
275.141571	41.960262
276.151215	153.796127
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279.175354	525.273987
281.154907	43.142609
281.18985	78.60218
286.135193	85.13533
289.1586	95.996391
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293.152832	86.850426
305.148468	80.633133
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307.177887	86.069023
309.184052	141.581711
309.194427	50.349842
311.164734	170.524216
337.17865	107.314346
355.190491	71.662697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216955
PEPMASS=390.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216955
SCANS=5472
24.617723	12.151263
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319.088135	8434.084961
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320.103668	21.815966
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321.089539	72.216614
321.10321	145.122665
390.161316	1208.11438
390.181976	28.564655
391.159332	124.72686
391.175079	32.814438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216956
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amfonelic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WHHHJDGNBVQNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216956
SCANS=5473
55.048096	19.867405
67.05146	32.2929
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120.042915	28.994238
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157.039566	2574.727051
157.048218	45.294003
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168.081085	50.850094
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235.086273	209.37941
262.07193	25.894009
263.062622	10.972749
263.081787	4600.935059
263.0979	56.202057
263.109955	56.129475
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291.097229	23.406206
291.112976	5199.776367
291.128967	28.753319
291.136414	25.025089
291.156891	18.314665
292.105103	34.849003
292.570251	17.564295
309.123047	224.370361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216957
PEPMASS=443.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amtolmetin guacil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
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INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216957
SCANS=5474
22.159281	11.0
32.513542	11.0
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177.128326	83.0
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230.041595	73.0
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291.115997	53.0
292.121765	107.0
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319.106049	366.0
443.157318	1398.152222
443.189087	86.0
443.286713	135.0
443.321564	16.0
444.440002	11.0
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471.732483	20.0
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530.158936	11.0
558.53302	11.0
695.167358	11.0
695.896301	11.0
701.874939	11.0
737.396118	11.0
790.871704	11.0
850.004517	11.0
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991.221375	11.0
1002.16748	11.0
1023.677002	11.0
1138.775513	11.0
1142.317749	11.0
1238.486938	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216958
PEPMASS=421.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amtolmetin guacil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
INCHI=InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
INCHIAUX=CWJNMKKMGIAGDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216958
SCANS=5475
43.007607	55.920425
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240.101593	997.854858
269.129822	186.137848
297.121429	88.776573
329.111664	51.631721
330.115387	66.503899
421.177765	41.365601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216959
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
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INCHIAUX=MPDGHEJMBKOTSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216959
SCANS=5476
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216960
PEPMASS=381.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL12325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1
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INCHIAUX=SINZZLKFRXIFDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216960
SCANS=5477
130.039886	1080.072388
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186.029953	8246.249023
218.055832	11821.025391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216961
PEPMASS=358.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Cyclobutylmethyl-14-hydroxydihydronormorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
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INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216961
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175.076172	311.934052
183.079712	574.691467
184.050903	88.720718
184.110611	84.442322
185.05954	2385.125244
185.095261	87.147217
187.075287	313.631989
189.091843	104.876709
191.083084	138.047806
193.063339	182.036209
195.079605	150.176498
196.076004	231.499649
199.074051	753.708313
200.082947	198.349716
200.106659	265.328888
200.142853	1311.076538
201.090576	527.790833
202.084015	166.580917
204.137451	362.863159
205.08667	134.744598
209.09819	54.963322
211.074142	894.607483
211.111725	97.115089
213.093918	95.733963
214.095154	141.620605
215.090546	110.102448
216.103485	212.128677
217.146194	395.20224
219.079987	122.478668
225.087631	310.933441
228.102097	1623.48999
229.085022	517.997192
230.118027	323.817902
237.090637	145.379654
242.114899	105.66787
243.127106	104.558998
251.106918	86.027313
254.117828	2331.757568
255.10141	222.263321
270.113647	54.531212
271.121033	355.969696
272.128357	3411.777344
272.142242	47.419804
283.154999	155.514954
284.168579	105.1688
286.138306	159.496155
294.149109	185.268494
294.182495	72.541779
296.165009	3120.736328
298.185577	161.601822
312.158508	1312.401611
312.180145	156.140839
322.182709	902.267456
338.173157	90.349373
340.190918	45171.050781
340.21286	319.356812
340.315369	13.364425
341.440857	33.171543
341.964417	10.951426
358.201721	6408.190918
358.217957	168.871521
358.242828	28.588144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216962
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ramipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)
INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216962
SCANS=5479
56.049751	232.07045
117.069656	1424.586426
130.085846	333.942322
160.111511	293.989136
234.14917	1702.119385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216963
PEPMASS=349.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verinurad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O
INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216963
SCANS=5480
58.995541	84.505493
68.979225	53.941551
78.034752	39.709976
79.042587	136.161926
79.053879	65.726074
82.994492	44.786911
86.005219	77.746025
110.007088	247.25296
128.018143	59.529308
153.054565	31.007111
165.069595	202.082123
178.066742	74.316162
179.060104	55.394279
190.064163	112.557877
192.079834	67.330612
196.021103	194.397003
202.064209	169.85527
203.071533	214.293137
209.040405	50.922985
219.09079	98.846977
223.043701	63.629341
228.071823	23.693691
229.076187	1867.625
230.083786	483.582458
235.048874	103.029648
236.053421	1082.739136
237.052887	70.786484
246.030777	26.912992
248.037689	55.871758
248.042923	57.959751
261.048035	5348.998047
263.044434	183.166565
263.063385	38715.992188
263.08316	140.070297
263.099152	12.982489
263.531738	14.555387
263.920715	24.667299
264.045715	29.668056
264.053925	144.643707
264.150757	10.234359
264.332916	63.725903
264.401886	32.746143
264.423492	26.513023
264.450836	20.179583
264.539795	22.703897
264.863037	20.899784
265.058685	644.046814
349.089508	35.789452
349.102997	174.7258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216964
PEPMASS=438.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216964
SCANS=5481
42.034363	719.802917
44.049797	182.210358
45.034027	323.837616
56.049847	1207.961182
58.065197	992.691345
68.0494	85.093117
70.065254	11650.682617
70.072906	112.715218
70.078857	48.428314
71.062691	123.990791
72.044189	81.232849
72.080566	418.287384
74.059677	534.702026
82.064499	182.701965
83.060349	274.08429
84.080719	1768.389893
86.060699	99.06617
86.096176	748.809387
88.076088	387.454895
94.066147	73.506393
95.060417	91.486275
96.080284	347.365753
97.076279	1431.974243
97.088341	137.505798
98.058464	150.86879
98.083755	6211.786133
98.096092	2877.095947
99.078011	75.712761
100.075607	12011.71582
100.111374	236.928162
106.066902	131.241745
111.091385	133.262482
112.074921	33.660172
112.099518	533.949097
113.107246	1459.383179
115.087669	99.46978
117.070953	51.189289
123.089851	20.429775
124.098961	203.2435
125.106651	597.193298
126.075836	89.732925
128.093964	1536.731201
130.064514	45.991467
131.119247	93.227821
136.02301	40.142284
139.086166	69.311279
139.122726	54.085438
141.101379	646.120972
141.138565	970.903198
141.147354	38.159119
143.117691	16429.701172
143.130676	208.660645
153.13916	57.392227
154.143845	70.792076
167.120224	56.727112
169.132324	142.071457
171.149063	13694.483398
171.158127	46.741936
171.164795	99.939095
226.065903	94.076553
239.074646	87.052292
248.068161	443.994812
258.038605	1049.02063
258.045746	111.144287
260.030029	23.066465
261.036469	42.860977
262.047882	55.421486
267.033142	91.489525
275.092163	81.227303
276.099304	51.414768
280.034271	142.509094
280.041229	2523.010498
280.055939	49.496426
282.032104	91.977043
286.069427	143.487457
308.070984	780.124023
373.141052	118.075745
374.28363	11.622691
378.164764	203.893967
398.170105	828.285828
398.176117	67.42672
398.225677	24.992994
418.172058	98.536613
438.182556	7512.247559
439.21759	16.749628
440.175079	81.561043
440.191528	95.115936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216965
PEPMASS=360.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Captodiame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
INCHIAUX=IZLPZXSZLLELBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216965
SCANS=5482
39.023991	206.341171
41.038998	543.294861
41.044975	94.995766
54.793617	10.542863
57.070007	1091.837402
58.065582	55.133595
70.994598	101.419525
115.053215	36.799904
115.570267	22.006804
121.010384	45.488274
134.0186	45.085587
141.070236	108.360573
155.084396	30.63616
165.061234	36.58395
165.069656	4125.908691
165.081299	103.722542
166.061264	22.32078
166.077713	17277.521484
166.090317	224.49472
166.898163	21.077829
167.058777	13.492346
167.096466	49.241917
168.089386	27.343292
183.082321	52.723316
184.033463	132.798599
193.075943	27.365337
198.046478	89.897919
199.014297	37.942482
199.057709	12153.994141
199.070145	27.90423
200.073685	82.45649
201.006714	19.33614
201.051651	96.31871
255.094772	39.423534
255.120056	30162.458984
255.129944	37.910912
255.138687	181.961624
255.178909	12.929296
255.592575	16.633415
255.930862	35.18668
256.178345	22.845196
256.453033	18.632013
256.627258	10.697063
256.658997	10.100704
256.951019	13.554916
256.989685	14.600364
257.115784	1055.666992
257.475098	15.855897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216966
PEPMASS=515.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216966
SCANS=5483
70.065018	338.461517
206.05835	5667.820312
219.067245	334.95929
261.101501	796.803406
296.057159	320.31955
515.119385	873.096252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216967
PEPMASS=353.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216967
SCANS=5484
44.050369	48.074806
44.979828	263.839935
56.049923	203.63298
58.995747	74.835648
65.038582	42.333302
68.04966	39.074669
77.038925	62.28373
78.046555	330.992432
78.053337	25.106104
82.064575	38.015953
84.080765	792.858093
89.038345	42.903336
91.053802	242.407272
93.070335	113.963013
97.010612	121.927032
103.054443	148.738647
104.06163	529.969727
117.044304	25.588753
121.01059	872.264282
122.011108	67.394196
122.018372	13215.571289
122.026695	56.684368
122.034462	79.986336
123.013603	40.747116
123.035736	39.201447
124.014114	233.92305
130.064514	37.276855
135.025955	22.435993
137.030838	96.52475
137.041763	66092.445312
137.055923	368.382904
137.169678	17.204523
137.297546	15.676586
137.379456	74.465256
137.386826	48.19492
137.500015	11.06089
137.722336	17.874756
137.738205	11.366585
137.837494	17.815502
137.861923	32.914516
137.888962	14.632865
137.94519	11.407382
138.000824	15.286843
138.024963	12.669154
138.129608	34.601093
138.17955	21.479639
138.302124	11.09295
138.426407	19.832781
138.477997	14.194432
138.75206	15.316948
139.037552	1035.040649
158.071274	93.724167
159.0793	58.902664
172.087189	131.5392
173.094772	82.470337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216968
PEPMASS=473.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216968
SCANS=5485
42.033684	141.405151
56.050243	108.731209
69.044815	560.619995
70.066208	191.355911
80.048805	175.313034
82.064636	573.087891
83.061882	208.275574
84.08107	153.524811
95.069603	92.17141
96.052795	111.923172
98.072052	89.795578
109.076248	636.278198
111.065811	275.355103
116.049271	801.077759
121.075302	470.502258
123.066483	328.24231
125.082207	483.12262
137.081528	1103.384155
139.061157	153.080276
144.068802	415.959869
148.073929	93.682457
149.070724	241.637558
149.082184	140.958694
150.101654	102.938095
151.062042	595.446838
153.078522	396.496063
157.074829	829.627869
158.083282	3304.630859
162.076843	61.114777
165.077927	1121.570312
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175.085175	87.074257
175.094025	66.337029
177.112656	657.523621
178.075378	98.90345
180.058563	78.706284
182.067871	200.600006
194.06665	300.291199
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203.090958	143.897476
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221.12648	35.179214
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244.12738	55.099586
245.140381	94.202797
246.098282	497.682495
257.139801	112.489265
262.117004	74.325935
263.125366	2024.906738
274.165924	145.383545
308.126587	60.713245
323.125641	37.20116
335.122009	77.347191
336.134277	475.895844
337.128113	1147.618652
337.140106	131.599716
348.129486	95.933403
348.145172	410.714264
350.136963	2210.416748
350.149384	201.978989
351.143646	2936.77832
351.1586	161.619949
363.145233	508.125244
364.151184	4615.15332
374.136658	102.296021
374.149353	44.938282
375.144104	1292.858765
376.166595	85.951973
377.159607	516.275146
386.15155	202.347748
393.192047	936.132751
402.168213	644.672058
403.175354	7952.077148
403.202698	86.679863
420.183899	113.236504
420.201599	13434.431641
420.22757	51.832985
420.276062	29.001774
422.008881	22.77072
456.218964	167.160278
473.240326	1937.401978
473.258087	43.966351
474.227295	70.085762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216969
PEPMASS=495.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216969
SCANS=5486
372.11673	314.79303
386.131195	178.310532
427.159882	67.433769
442.182281	655.996399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216970
PEPMASS=430.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP-5222-04 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1
INCHI=InChI=1S/C19H20F3N5S/c20-19(21,22)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-18-24-23-17-6-1-2-7-27(17)18/h1-7,14H,8-13H2
INCHIAUX=BPYSDNGSPDXKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216970
SCANS=5487
70.065239	64.591492
84.080284	210.573944
200.069504	154.300644
257.125	317.290558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216971
PEPMASS=408.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP-5222-04 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1
INCHI=InChI=1S/C19H20F3N5S/c20-19(21,22)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-18-24-23-17-6-1-2-7-27(17)18/h1-7,14H,8-13H2
INCHIAUX=BPYSDNGSPDXKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216971
SCANS=5488
41.038723	99.573624
42.034206	197.311493
44.04916	73.474045
56.049587	2400.428955
56.056881	56.106575
56.522472	10.667779
57.057827	53.377483
58.063328	78.089638
68.048828	603.147644
70.064804	1429.97168
78.033524	75.961617
82.06617	110.809265
84.003082	51.710361
84.080795	19823.644531
84.092239	39.488827
84.878014	19.798395
85.078232	116.049774
86.095909	82.275963
93.044952	51.931068
96.080566	348.34494
112.09938	105.978821
119.073341	154.285019
130.064713	106.028763
131.05896	131.359192
131.071564	488.267578
133.047394	21.357626
145.025696	713.602661
145.086075	18.025347
153.049332	47.086311
159.04071	207.074646
161.044434	54.086086
163.036819	77.898026
166.045502	57.255745
172.036453	6113.768555
172.048492	147.664841
173.032486	412.517944
178.04393	518.784119
180.060806	136.460724
186.051147	169.283401
188.066986	556.232361
200.068115	9600.78418
200.078705	45.55872
200.089996	63.562634
200.178955	40.665859
212.068817	180.770752
227.078735	88.64592
228.086899	3351.865234
229.082901	98.021172
242.103104	278.306824
255.109146	122.93222
256.111725	58.117344
256.120911	166.529953
256.99527	10.437293
257.081543	13.368311
257.125885	35991.414062
257.137421	42.404102
257.145233	205.01857
258.048248	22.71413
258.173126	46.824589
258.550568	16.668104
258.615784	19.78437
258.855713	10.460876
259.011566	26.060839
259.138794	82.716049
259.243103	33.567032
408.144257	59.957447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216972
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11,17,21-Trihydroxypregn-4-ene-3,20-dione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216972
SCANS=5489
43.017925	288.216827
55.017872	207.319901
55.053802	158.670715
67.054245	249.959732
69.070084	117.630989
77.038643	308.737762
79.053795	389.099365
81.069733	583.656799
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91.054329	899.793579
93.069954	666.900452
95.049698	87.919716
95.085129	198.346176
97.064804	979.918091
97.072151	86.398155
99.043404	243.489487
105.069962	1329.738037
105.080185	12.078476
107.048447	157.50531
107.085747	336.80603
109.064217	1001.37085
111.079735	97.567741
115.05455	72.461456
117.069778	311.204865
119.085236	793.65509
121.064491	2631.156738
121.101532	164.742645
123.081062	861.883179
128.06131	235.725449
129.07045	408.194061
131.085846	451.835785
133.100052	125.468445
135.080292	370.261627
135.085663	23.164793
141.069809	198.828659
143.085541	662.976746
145.067795	86.883278
145.100952	558.802429
147.071533	18.509052
147.082153	304.944092
147.116653	685.51825
149.098175	120.970871
149.135345	84.179283
154.076385	127.028488
157.10083	274.824951
159.080734	198.604935
159.116272	425.652313
161.132446	55.778625
163.112076	301.021973
166.078232	61.808846
167.086578	74.878891
169.101135	285.460419
171.117249	72.342224
172.087891	67.48307
173.096375	159.326599
173.103271	66.459343
175.114807	176.054108
177.128738	102.41291
179.109695	48.01371
183.115784	345.10434
185.098495	85.427513
185.131699	195.054123
187.111343	192.770706
189.126587	130.367447
195.115677	173.017136
199.111511	47.001167
201.127213	161.173874
203.109451	50.957066
203.144531	58.982151
207.115814	183.432968
209.133347	103.833206
211.110779	57.063862
212.15274	56.22847
213.125809	100.123055
214.098633	14.23611
223.148071	137.183563
225.12439	76.042664
225.161499	83.524277
226.129562	103.115334
229.154846	59.319386
237.161148	16.628948
239.145142	129.936127
241.157608	291.183502
249.162506	67.301498
251.149231	25.884474
252.146484	41.860249
255.175415	60.918827
267.174896	235.082077
269.183929	129.163345
269.193817	72.21756
281.190796	107.091499
286.190399	36.811756
297.183716	172.510208
309.185486	226.096298
312.17334	111.78492
327.194092	166.512939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216973
PEPMASS=420.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adimolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
INCHIAUX=YWRIUGFSIQMHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216973
SCANS=5490
56.048927	62.054737
69.070724	247.440475
74.059631	186.647034
119.060196	715.408569
135.055237	369.764008
147.054703	2713.807129
155.084702	75.86731
183.082718	150.793121
203.117538	317.000275
218.118408	112.14859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216975
PEPMASS=611.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7823213 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1
INCHI=InChI=1S/C29H32F6N6O2/c1-38-6-9-40(10-7-38)37-26(42)18-39-8-11-41(23(17-39)14-20-16-36-25-5-3-2-4-24(20)25)27(43)19-12-21(28(30,31)32)15-22(13-19)29(33,34)35/h2-5,12-13,15-16,23,36H,6-11,14,17-18H2,1H3,(H,37,42)
INCHIAUX=VLRVVUDZDAUZRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216975
SCANS=5492
44.049328	48.027096
56.0494	223.996216
58.065098	655.353333
70.065315	239.90889
71.06057	101.159172
72.080261	105.561577
82.065521	215.675827
83.060341	52.976173
84.068024	184.595291
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87.091805	328.738068
96.74691	14.238702
97.075813	471.574921
99.054672	52.469364
99.091461	892.433899
100.073235	41.463444
101.10762	372.249176
106.06459	24.591188
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110.083305	107.264275
113.070717	223.345444
113.106834	364.858337
113.114014	37.260265
114.102684	3248.088623
118.065178	153.427383
128.116974	61.936592
129.069519	53.17664
130.064636	754.530457
130.076874	34.305393
144.080414	52.899773
154.064423	35.428452
156.080551	378.83139
156.088699	26.802177
156.112183	385.076355
168.078354	11.334688
169.075821	31.044733
183.09108	37.115524
196.098831	80.421814
227.139938	18.274214
228.148972	187.560638
241.011337	36.769802
298.068024	145.886841
325.077026	108.348007
341.069977	69.89196
425.110199	184.475403
466.140167	33.556381
468.151367	421.381104
469.145874	12.228054
480.177612	18.666277
482.202057	18.220385
511.155182	88.967484
611.258728	520.73114
612.253662	84.013428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216976
PEPMASS=500.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Beloranib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
INCHI=InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3
INCHIAUX=ZEZFKUBILQRZCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216976
SCANS=5493
39.023232	87.389679
41.038052	144.919006
42.03426	700.222595
42.041534	89.965752
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157.064056	36.539959
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173.059464	988.313354
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179.1026	47.061916
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191.072266	192.414474
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201.771194	14.2086
218.117584	131.194305
219.128967	65.932091
236.128006	2665.028564
500.272491	76.73867
500.3013	12994.566406
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500.337097	16.816872
501.327789	64.96344
501.365356	43.05991
501.785553	13.226673
504.2388	17.048792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216977
PEPMASS=384.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trecadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12
INCHI=InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3
INCHIAUX=BHVGOYREXHCFOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216977
SCANS=5494
65.03849	209.085388
67.053955	114.3088
77.039299	29.394358
90.981323	40.064774
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127.054466	29.622261
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141.065796	17.523081
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190.077789	73.182304
191.063553	31.409218
191.085251	2311.891357
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192.079803	53.399445
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203.085083	1035.811279
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204.080261	27.262131
204.092926	5653.48291
204.103546	50.52824
204.116287	28.881636
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217.100952	298.401489
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219.065201	24.277332
219.082672	16.387264
219.094681	24.231874
219.104538	62.992325
219.116684	30067.294922
219.124695	11.166832
219.133301	212.76857
219.24823	16.783619
219.856705	17.452137
219.990189	18.883369
220.003677	10.189561
220.057053	18.011721
220.145172	11.226771
220.255554	13.139098
220.266998	26.771891
220.491501	11.551385
220.56601	12.939622
221.410416	15.776926
221.484009	15.368935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216978
PEPMASS=461.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216978
SCANS=5495
251.096481	73.660805
273.077271	35.84071
273.080994	48.088776
279.081451	68.556061
279.091614	59.831024
318.100616	269.302856
461.139343	215.459976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216979
PEPMASS=439.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216979
SCANS=5496
89.03804	1684.788208
103.053619	922.967346
116.049377	4595.5
128.049072	186.239838
130.064819	2794.024902
130.073471	39.892735
134.039337	91.144028
144.044113	15596.105469
144.057755	235.269211
158.059769	737.742493
250.879059	53.885231
250.973557	41.19239
251.052048	20.815462
251.097168	65515.625
251.110748	132.456589
251.116409	592.658264
251.555618	28.011406
251.565308	42.111889
251.990692	15.197096
252.08371	123.065094
252.126343	60.187199
252.261093	26.499096
252.306519	22.09293
252.673584	33.652782
252.91153	10.431604
277.076385	765.403137
278.110992	83.796608
278.988617	63.022041
279.092926	35345.734375
279.114349	174.618118
279.128235	18.238443
280.074615	107.210526
280.263397	38.374935
280.323944	36.999699
281.110748	52.353382
296.118073	186.068161
378.138489	54.817661
394.135773	1089.856934
394.165588	59.203129
422.129211	591.187744
439.157654	48.93795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216980
PEPMASS=489.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amebucort [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3
INCHIAUX=QRRVOCXLQYLNEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216980
SCANS=5497
41.039162	179.885132
43.018394	4845.573242
43.02383	78.769699
43.054218	528.523376
55.01775	184.753891
55.054451	327.103516
57.034367	161.6772
67.05423	455.759583
69.033455	321.031921
69.070663	256.179565
71.049339	518.031433
77.038567	147.687729
79.054482	571.684326
81.07	912.611816
83.049164	942.305176
83.084496	128.849213
91.053902	793.97998
91.058929	139.340836
93.06913	823.175903
95.085976	738.987976
97.02652	105.407028
97.064659	6910.913574
99.043533	181.673096
101.023361	783.414551
105.069832	1356.194702
107.04966	162.01268
107.085243	1415.974121
109.064285	114.472488
109.101585	254.844574
111.080566	314.457825
117.069878	528.144287
117.0765	82.532753
119.085312	920.435913
121.065063	1210.111206
121.101326	239.305267
123.080185	1100.955566
123.090317	76.015175
125.059616	237.222076
128.06282	140.791122
129.070328	1071.803711
131.084457	909.527344
133.064301	368.585266
133.099976	929.236755
135.08049	5773.741699
135.116547	81.563286
136.091232	80.427582
137.096313	2448.946045
141.069321	817.845337
141.090225	69.23024
143.085419	1757.990112
145.066757	268.148285
145.101303	1430.226074
147.081558	242.866455
147.117325	1254.267578
149.097168	396.519867
149.133041	171.026108
151.109711	82.167572
153.071381	100.651421
154.077408	229.038315
155.085876	598.979309
157.101425	1226.07959
158.073318	118.522675
159.082138	147.387695
159.117767	949.655029
161.095047	246.594696
161.148407	69.880524
163.111832	123.636368
165.069778	73.503815
167.085861	316.412262
169.101517	1416.970581
171.081879	388.16983
171.115494	332.959198
173.095551	944.147095
173.132706	670.912842
175.110687	331.486908
177.127853	171.601547
180.090424	80.766045
181.101044	152.241409
182.107086	265.632294
185.095917	659.805542
185.131836	410.588013
187.111771	733.751343
187.148682	196.49968
193.100861	217.781448
195.117233	495.982269
197.132858	608.181335
199.1129	312.77298
199.148163	681.967957
203.104462	103.687668
205.100021	67.942177
205.121719	245.013092
207.117447	449.241913
209.13356	515.165894
211.111435	102.188217
213.127518	357.469421
215.105591	78.721756
220.116669	75.112579
221.131836	415.50351
222.107315	67.567528
223.146942	436.986359
225.126617	176.713928
227.145065	208.008957
230.129501	358.134277
232.123306	70.639885
235.148285	210.070908
237.162659	188.850067
239.144577	189.220306
239.181015	112.95208
240.147476	227.764389
249.125687	84.529106
249.162338	155.814026
253.155991	211.294052
255.174301	362.575409
257.152618	197.359116
259.134247	64.419418
261.164001	527.934082
263.144104	84.81675
263.179291	1029.904541
265.15918	746.591187
265.194855	202.142761
267.1745	579.959351
269.152191	73.497208
272.155212	90.432335
277.160645	132.024231
277.18924	98.851906
277.195404	226.337967
279.174683	87.027451
281.189331	1898.031616
283.170074	115.487007
284.21225	177.485168
287.177521	330.783783
287.188263	77.617935
290.169556	146.417053
293.190155	394.1362
295.169952	202.499908
295.205322	504.630035
299.199066	136.422943
301.214813	130.996628
305.189178	1573.393311
308.179688	180.55867
310.192963	67.346764
311.200897	953.299316
315.196869	71.551353
323.200256	1480.386353
325.178589	103.367531
331.165283	68.393768
341.213074	1002.36853
357.204895	67.817299
359.221436	1178.911499
383.222443	461.0242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216981
PEPMASS=379.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-129337 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C25H34N2O/c1-18(2)21-13-10-14-22(19(3)4)23(21)27-24(28)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H2,26,27,28)
INCHIAUX=YDMKLNVDRGIRBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216981
SCANS=5498
41.03841	361.320923
43.054581	251.388657
53.038837	157.654694
55.054615	1070.578369
65.038742	648.043518
67.054298	3125.242676
77.038795	2571.242188
79.054153	1975.639526
79.907089	33.180481
81.070053	11348.386719
81.078445	224.234467
91.009872	26.467089
91.033821	179.725677
91.054199	84341.09375
91.065216	1665.816406
91.329521	217.465042
91.627975	25.60227
91.709038	40.909603
91.726349	35.283169
91.858147	16.13467
92.049568	424.495483
92.217216	46.726822
92.813034	20.561476
93.068916	160.45105
94.064911	34434.789062
94.076416	269.004669
98.096344	1728.286987
99.09507	96.295494
105.069832	1638.942505
106.065323	198.745605
115.053253	407.433594
117.069778	6322.657227
117.080444	44.108311
119.086685	206.709991
120.043945	2661.96582
120.051453	33.171764
120.081024	1782.291382
133.099625	180.447739
134.096848	538.6203
136.112106	8931.97168
136.12558	163.132828
137.070755	19351.726562
137.083817	119.130196
138.281006	30.062471
144.080353	894.137756
149.070129	133.47438
159.116653	7084.067383
162.091492	533.756958
174.090622	29.243313
176.143463	2273.151367
178.158508	485.993378
179.117722	3029.779053
186.127686	261.604126
202.122391	339.542145
204.139099	160.24295
221.164093	256.425232
295.180176	5850.32959
337.227631	9600.674805
337.242401	46.935345
337.248718	19.807425
338.327942	14.248158
379.274963	2053.961426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216982
PEPMASS=381.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL12325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1
INCHI=InChI=1S/C19H20N6O3/c1-28-19(27)23-18-21-14-6-5-13(12-15(14)22-18)17(26)25-10-8-24(9-11-25)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H2,21,22,23,27)
INCHIAUX=SINZZLKFRXIFDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216982
SCANS=5499
105.044426	495.7323
130.038162	992.255554
131.023849	301.245605
158.034927	919.561401
177.039734	40.539059
186.029892	10756.318359
186.041595	868.7771
190.060318	242.893616
218.056	13966.330078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216983
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Cyclobutylmethyl-14-hydroxydihydronormorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2
INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216983
SCANS=5500
35.999481	134.80722
39.023129	864.275574
41.03846	2200.701172
44.049664	727.281677
53.037815	153.231552
54.033543	132.41777
55.018497	318.671295
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67.053879	617.001343
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80.049095	768.03302
81.032372	132.728638
81.070694	168.761795
82.065109	696.529053
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91.054138	473.13382
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103.054085	210.830399
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200.107422	438.445801
200.143509	2604.019043
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204.139679	347.47467
208.074158	142.851105
210.090515	259.957397
211.075226	2226.125488
213.07811	935.373291
213.092911	399.291718
215.10997	155.317856
216.100906	255.139847
216.139542	414.724457
217.145386	461.267944
225.092896	563.230591
227.106155	396.066345
228.101761	2385.60083
229.084717	829.149231
230.11731	676.412476
237.090652	377.688354
238.090775	157.272812
242.116837	147.034424
243.102264	216.35408
244.099564	254.809952
254.117447	3444.151123
255.100891	367.29306
268.13504	347.661072
271.11322	163.588837
271.120361	413.661469
272.117279	205.988815
272.127563	6011.477539
281.144043	314.150818
282.149902	162.09285
283.155243	343.201508
286.139801	147.947418
294.148773	366.367004
296.16449	5586.620605
312.158539	2539.216797
322.180847	1560.16687
340.190704	87216.257812
340.212891	1443.112427
358.200928	10082.576172
358.222137	228.191971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216984
PEPMASS=473.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216984
SCANS=5501
42.035366	83.734627
56.049244	16.86393
67.028442	44.564659
67.054161	71.75045
69.044113	339.199707
69.053635	12.62175
70.064957	246.249191
80.049881	64.238785
82.064087	175.368744
84.055389	151.999329
84.080284	183.768448
94.06427	52.981552
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108.056427	91.97007
111.075783	46.069946
111.090698	190.240417
112.073662	85.868057
116.048729	592.861755
117.057869	26.68269
118.064384	92.950829
121.076233	293.850159
123.066711	225.268661
124.049927	46.03035
124.086578	93.077888
125.083466	281.756592
125.106995	55.357811
129.0466	23.274168
134.069382	20.094772
137.081894	749.892517
139.060806	172.601837
139.097504	66.675301
144.069046	296.554688
148.073547	25.886255
148.08606	64.02784
149.070099	271.873322
149.082169	236.247787
150.101562	52.107048
151.060669	372.697052
151.070053	65.284576
151.096573	97.124825
153.076889	375.557068
153.088104	56.433315
157.075912	223.034943
158.083511	2145.312012
161.084457	56.764507
165.077255	531.61554
167.091919	91.677483
175.097885	72.991104
177.074203	56.602001
177.114365	177.730148
178.121704	361.195404
179.054733	106.980194
182.068314	61.892372
189.076233	56.624863
191.092148	51.770897
192.122803	58.153339
194.06926	132.765335
194.143585	77.585808
199.071426	106.151093
200.118011	26.026499
203.090576	74.800713
203.096268	113.050995
205.108643	1087.270142
206.069748	55.367222
207.076736	66.169785
208.090286	53.267643
217.072205	59.05283
221.091644	94.801842
221.128845	54.466442
222.13353	225.436432
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232.120453	61.875526
234.097885	94.605759
236.114426	78.237396
241.107224	70.054367
246.097992	634.756531
246.171768	64.709312
257.141388	144.355133
263.125549	1284.943237
264.124756	162.136902
274.165894	144.410202
322.118225	317.583832
336.13269	699.416382
337.127625	911.227905
348.134186	145.469452
348.144196	183.166595
349.129608	40.227715
350.136505	1455.738647
350.148407	76.660446
350.16925	25.94997
351.137634	43.462467
351.143951	2097.137207
351.17807	35.384563
362.138977	42.06123
363.143433	483.465332
364.151733	3092.80542
364.178894	27.748343
366.163727	42.26128
373.141174	47.379246
374.132874	125.622307
375.145203	1217.64917
376.144714	92.029335
376.167206	44.534924
377.162292	21.734419
377.171906	42.109192
379.171722	105.421722
379.182404	104.262642
386.149017	89.336685
391.172729	91.076836
391.179291	84.602982
392.170471	29.75853
393.19162	490.994415
402.165436	289.132019
403.174713	5055.040039
403.191193	169.706421
403.220673	27.063622
404.065277	25.320507
406.170654	31.886761
419.194031	279.529175
420.201813	9007.393555
420.225555	61.868427
420.258759	33.099884
420.525085	13.514281
421.549866	26.21417
456.217804	55.014847
473.241364	1563.393433
473.282104	32.182362
474.225983	62.617241
474.255554	16.963762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216985
PEPMASS=408.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP-5222-04 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1
INCHI=InChI=1S/C19H20F3N5S/c20-19(21,22)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-18-24-23-17-6-1-2-7-27(17)18/h1-7,14H,8-13H2
INCHIAUX=BPYSDNGSPDXKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216985
SCANS=5502
41.039288	108.489914
42.033669	285.99353
43.053875	263.51651
56.049381	3399.557861
58.065449	100.6437
68.049469	435.06366
70.064957	2009.271729
78.033806	109.369911
82.064163	88.753136
83.059471	212.817413
84.080498	24407.873047
84.08931	166.228394
95.073593	127.185089
96.08149	377.402191
97.07637	112.746056
111.090408	204.218124
117.058655	86.535858
119.074554	180.367874
130.064178	51.159004
131.05954	217.986435
131.072556	129.671738
145.026108	652.33374
153.04776	29.521336
160.046082	45.187481
163.035843	53.987988
166.046677	146.912521
172.036407	5995.494141
172.04744	128.872742
172.059723	41.346306
172.660873	16.334475
173.03157	336.563477
174.053406	167.366394
178.041016	310.963715
180.062164	173.405807
185.045944	145.866913
185.056107	57.963615
188.068665	616.884277
200.068939	11331.204102
200.086136	103.22287
202.085266	92.994598
212.064896	93.898125
213.062775	266.571594
214.08194	180.636459
215.083328	40.026669
227.079742	86.730049
228.087265	4987.15332
242.102936	372.800354
257.125916	40819.527344
257.145538	79.604019
257.593323	10.355672
257.603424	19.740784
258.115845	30.23806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216986
PEPMASS=417.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ramipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)
INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216986
SCANS=5503
45.032845	72.0
47.124477	21.0
54.002327	20.0
56.049347	444.0
91.054398	165.0
104.718025	11.0
110.095596	129.0
117.069359	647.0
129.719666	11.0
130.086639	417.0
134.095642	188.0
134.101105	66.0
156.097443	85.0
160.114868	403.71283
160.906281	11.0
171.120605	11.0
206.119568	20.0
234.147095	311.0
343.194763	34.0
352.123505	11.0
361.157959	116.0
451.293335	11.0
560.695679	11.0
706.475708	11.0
792.520569	11.0
869.208557	11.0
945.106384	11.0
1034.278076	11.0
1138.401245	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216987
PEPMASS=420.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adimolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
INCHIAUX=YWRIUGFSIQMHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216987
SCANS=5504
27.797853	12.526837
41.03886	82.431335
55.018112	40.316521
56.049129	344.956818
69.069923	491.038971
74.059967	845.194763
92.049393	35.979832
97.064377	38.232098
107.059837	29.300068
115.054016	46.213177
119.018478	23.124498
119.060097	3165.287354
119.066467	99.976578
119.081444	14.623595
129.068878	100.05529
135.054718	1424.123901
141.069656	40.093872
143.083145	26.038319
145.065109	112.373642
147.044189	29.615398
147.055008	11791.483398
147.069931	90.364609
147.87294	10.301225
153.068771	27.156385
155.086456	253.850586
157.065536	181.768921
165.070251	109.534859
169.063339	26.644445
183.080276	527.056091
203.092056	10.084175
203.117401	1509.604492
218.117325	1139.651611
218.134369	20.103872
420.227142	103.385628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216988
PEPMASS=438.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216988
SCANS=5505
42.034	569.493225
44.049603	180.574722
45.03389	299.406372
56.049831	937.146362
57.047951	95.602501
58.065548	992.969482
68.050674	60.365788
70.05587	77.924652
70.064796	10563.480469
71.072182	164.302963
72.04361	152.128983
72.080765	365.032867
72.08992	73.997711
74.059273	293.609558
81.044365	38.619877
81.057091	63.519508
82.064781	275.371704
84.068787	126.717499
84.080292	1126.233887
86.060143	362.363342
86.096451	515.99646
88.075897	284.16864
96.067345	53.177608
96.08123	384.946838
97.075737	1315.382935
97.088196	61.108772
98.059341	73.997322
98.075226	84.033836
98.08387	7220.337402
98.095703	1961.336426
99.066963	42.577431
99.09259	269.109955
100.075432	10953.038086
100.111572	280.354004
106.064911	62.701214
111.092194	65.757156
112.075737	74.597466
112.099899	335.029602
112.112244	86.886459
113.093872	32.816536
113.107567	1106.392822
115.053856	53.497776
115.086533	182.439087
117.069496	133.166367
123.093369	78.793419
125.100121	26.097403
125.107193	517.953979
128.09436	1232.094849
128.102875	14.529048
131.116898	36.114655
139.120132	42.506008
141.10199	779.71698
141.137756	735.57489
143.117844	15476.958984
143.13353	106.253578
144.004608	11.807525
144.355225	17.951235
151.122986	68.384491
153.139404	57.751049
154.146652	83.577675
166.008255	18.854439
169.132935	143.987122
171.149216	13896.624023
171.16214	48.242317
171.168594	57.901031
172.425369	15.907783
211.044296	53.108955
239.0784	144.170227
248.062271	181.668396
248.070755	309.877228
258.038361	1252.889526
262.049042	165.723465
267.02948	10.965131
275.091187	43.93816
280.040009	2460.156982
282.026855	42.747448
282.034058	117.468277
286.069122	165.353439
308.070923	921.680054
373.141571	128.24144
378.165192	199.753372
398.169434	787.364563
437.975555	24.036003
438.16333	155.248077
438.182159	7797.933105
438.847137	59.232307
439.200287	80.613739
440.180969	113.135185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216989
PEPMASS=351.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Paquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3
INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216989
SCANS=5506
38.963154	10.85386
43.018066	29.917812
58.96077	68.642029
61.013733	10.218473
63.997387	11.866182
69.034378	10.099319
79.021027	38.281757
80.948006	16.955051
81.070465	20.933815
93.057625	26.407131
94.064194	31.114426
105.073257	10.920678
106.06572	28.502617
107.048416	11.000977
109.064163	14.587192
121.028671	15.988021
121.062958	14.425312
122.093353	10.771085
122.096642	13.366946
123.043343	13.274859
123.080376	43.997875
134.105515	10.572518
136.974396	53.824795
162.08876	21.90926
181.080185	11.496262
230.083618	62.179283
237.110107	23.919575
263.129303	10.324745
291.157379	11.459096
293.136719	19.483931
351.176666	36.11919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216990
PEPMASS=360.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Captodiame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
INCHIAUX=IZLPZXSZLLELBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216990
SCANS=5507
39.023315	596.695496
41.038612	750.292847
57.069756	879.738159
70.994453	90.89016
91.055664	71.470955
121.010109	72.658012
141.069153	258.479614
165.069504	5333.604492
166.053696	20.384745
166.062683	74.093864
166.077393	21382.113281
166.092239	207.787628
166.836212	15.956251
167.044617	39.370052
184.033356	200.442123
199.057663	15813.22168
199.073853	183.793655
199.988007	26.046947
200.070251	95.214455
200.279953	19.306828
201.052933	344.255035
255.104507	81.861404
255.119934	38982.554688
255.138428	170.612991
256.032196	26.307463
256.255035	16.882191
256.277679	21.775219
256.476349	23.082069
256.665375	12.30204
256.866241	10.106968
257.116974	1137.883789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216991
PEPMASS=515.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216991
SCANS=5508
56.049244	178.0
63.23011	86.0
69.045479	111.0
70.065865	314.0
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108.192253	90.0
111.079979	122.0
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121.028206	68.0
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153.053223	95.0
169.04599	287.0
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182.03038	11.0
190.024475	68.0
192.043304	43.0
206.047424	103.0
206.05835	9037.163086
206.993134	54.0
207.051895	25.0
207.196548	28.0
207.22142	22.0
207.395538	22.0
207.658005	35.0
210.480759	49.0
212.744904	51.0
218.057983	143.0
219.066116	265.0
220.075409	110.0
220.110687	106.0
241.094955	108.0
253.016022	137.0
255.011047	81.0
260.875641	49.0
261.101746	1192.744507
262.108856	1313.0
262.565308	29.0
296.056976	314.0
346.826782	11.0
376.629181	107.0
390.821045	11.0
515.122925	2094.503174
517.270081	12.0
518.288635	25.0
535.90979	11.0
707.277466	11.0
795.86676	11.0
1249.470703	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216992
PEPMASS=353.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216992
SCANS=5509
44.979431	410.134949
78.046608	410.846558
82.065254	88.402039
84.080643	673.119202
85.010979	17.28866
91.053612	738.20874
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103.053757	241.874756
104.061996	218.524155
121.010414	1223.25415
121.987732	21.356588
122.018135	14370.073242
122.029205	238.161118
122.040459	45.659767
123.029625	61.953392
137.019577	48.589718
137.041641	76606.953125
137.056122	746.01123
137.719772	16.665865
137.770126	27.086407
137.970612	47.658875
138.122818	32.192265
138.287369	17.76292
139.037781	889.38092
159.07782	67.915306
172.086975	102.404915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216993
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11,17,21-Trihydroxypregn-4-ene-3,20-dione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216993
SCANS=5510
43.018303	366.105865
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167.084091	117.381203
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171.117233	56.336285
172.121918	115.165985
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175.112854	138.840851
183.116623	118.87706
185.096848	110.725868
185.135254	169.328537
195.117081	118.281197
199.113541	119.223961
201.125443	57.878296
205.123611	92.68354
207.118103	53.84642
209.133179	139.438538
223.110382	20.824114
223.149231	197.391907
225.12941	242.383316
225.160431	57.184784
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241.15712	238.779572
241.16568	60.161419
243.167114	71.071411
249.160324	51.463417
253.158615	195.013855
265.159912	36.557285
267.174011	220.874207
269.151733	58.495049
269.188629	289.906158
279.17569	41.414581
286.194458	18.199329
291.17392	54.30455
297.184875	87.39666
309.184692	165.368896
327.196259	382.851349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216994
PEPMASS=611.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7823213 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1
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INCHIAUX=VLRVVUDZDAUZRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216994
SCANS=5511
42.033653	19.993649
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98.058975	22.415113
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156.098465	10.88939
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170.059586	121.739029
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183.092529	24.817787
187.08757	38.871998
197.108368	31.721441
228.150085	154.321243
230.152557	10.773963
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284.04892	25.561136
298.065643	85.578613
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325.076996	42.184341
325.164856	16.62273
337.07428	17.62656
337.078308	67.513588
339.092896	16.41044
341.07254	47.16457
341.160309	17.50687
351.097321	32.954376
394.098907	23.40267
425.109344	219.564438
437.112244	38.455734
468.144501	45.743107
468.151367	444.475708
468.159332	50.840271
469.145294	18.177347
470.153412	16.537029
480.184448	29.518314
511.146057	36.677219
511.160004	29.146378
611.240173	17.989943
611.257935	408.697052
611.276001	20.632006
612.247925	10.898708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216995
PEPMASS=349.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verinurad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O
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INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216995
SCANS=5512
54.034	90.288597
58.995453	145.31842
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68.978935	26.554766
86.004539	70.371223
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265.060516	437.801941
265.335999	17.676575
349.100189	125.677094
350.107056	60.891514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216996
PEPMASS=500.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Beloranib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
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INCHIAUX=ZEZFKUBILQRZCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216996
SCANS=5513
41.03828	106.524223
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500.488831	14.765177
501.053467	23.276079
501.359039	33.876858
502.687927	22.546703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216997
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trecadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12
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INCHIAUX=BHVGOYREXHCFOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216997
SCANS=5514
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016216998
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216998
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280.296295	59.809692
296.11853	288.818604
394.135529	1640.849121
422.129791	953.776367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016216999
PEPMASS=489.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QRRVOCXLQYLNEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016216999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016216999
SCANS=5516
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55.018673	312.039795
55.053535	72.556664
67.054276	172.643936
69.069901	340.173492
71.049202	664.940002
73.028503	247.387955
75.045074	115.534866
77.038757	129.872742
79.054207	509.953125
81.069847	649.904541
83.048676	871.152588
91.054253	630.387939
91.061623	112.036644
93.069633	520.242981
95.049263	77.934525
95.085892	512.947876
97.06469	5414.535156
99.04274	111.452423
101.023323	862.589844
105.069672	1132.143921
107.048645	430.78476
107.085892	1051.288696
109.065369	505.351227
109.100677	462.546692
111.080338	287.472351
115.05368	197.779678
117.069885	371.463898
119.085541	949.54071
121.064056	684.297241
121.100861	175.035431
123.080231	1073.641479
125.059677	262.940369
127.074562	113.528923
128.062775	275.762421
129.069885	786.291382
131.085266	1007.833069
133.063583	98.382553
133.100861	496.114471
135.080414	5086.951172
137.058273	109.007324
137.095886	2896.174805
141.06929	743.31311
143.085297	1976.451294
145.064362	89.994926
145.101517	1139.70874
147.079376	173.915649
147.116837	1201.449463
149.096558	313.532501
149.131134	113.169327
151.11116	163.213379
153.069656	92.403877
155.085114	650.365417
157.06517	99.522148
157.10054	548.881958
158.071335	124.963814
159.117523	616.625305
161.095062	318.751648
161.133484	80.698563
163.10997	116.274101
167.085388	273.513489
169.095322	116.496231
169.102066	731.086243
171.07988	238.360687
171.11824	553.095947
173.09697	789.781677
173.133133	537.381775
175.113129	423.84845
176.153137	82.373787
177.127625	316.105652
181.096481	146.770615
183.11763	436.567352
185.097122	428.525574
185.131912	314.174805
187.111954	802.310486
189.08934	96.267784
189.129639	158.547424
195.117126	598.573486
197.132233	368.429474
199.110886	173.628738
199.148743	717.512146
201.12764	129.30159
203.105087	89.452103
205.124023	247.832306
207.114624	140.381241
209.135269	122.157776
211.110489	150.160385
211.146881	123.061768
213.126953	311.788788
215.145538	80.41861
219.115936	204.160004
221.135269	198.523575
223.11232	86.33065
223.148773	438.23175
226.132599	98.104156
227.145294	217.952606
229.158051	120.962639
230.131439	476.207336
232.125671	61.979599
235.14975	286.048492
237.164032	293.096832
239.143204	194.749008
239.178711	123.120522
241.120224	80.915314
241.159454	233.509644
245.154816	84.536736
246.140213	91.090492
247.144287	84.999641
247.150055	121.862877
253.157639	342.781677
255.171524	101.546242
257.133575	65.481087
257.156281	115.679649
261.164459	162.289612
263.144226	105.453537
263.179626	777.356628
265.158051	346.215485
267.17334	711.14447
267.182953	123.98735
271.131836	119.67514
272.155334	84.213905
275.177216	71.355507
277.157379	88.969963
277.194	204.762543
279.175842	184.708923
280.183777	72.702583
281.152496	133.349121
281.190277	1429.36853
283.165375	99.401642
285.182983	92.920746
287.159424	81.000519
287.179779	375.296356
290.169098	95.481361
293.190582	286.395844
295.168243	141.383804
295.204926	481.845123
299.16629	88.459068
299.197754	151.203415
301.217194	112.09108
305.190552	1493.606934
311.199554	701.50531
323.20163	1266.918213
331.156494	197.71817
341.209869	1170.892212
359.221466	673.330627
365.210663	90.463905
383.226227	75.999031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217001
PEPMASS=401.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-129337 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C25H34N2O/c1-18(2)21-13-10-14-22(19(3)4)23(21)27-24(28)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H2,26,27,28)
INCHIAUX=YDMKLNVDRGIRBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217001
SCANS=5518
25.893234	11.0
109.099197	44.0
119.400894	11.0
123.117485	54.0
150.027451	75.0
292.72583	11.0
362.251221	11.0
399.311676	156.794113
401.251495	269.92276
406.195984	11.0
406.347961	11.0
429.316467	107.0
514.544617	11.0
678.848206	11.0
754.796875	11.0
824.999695	11.0
854.748108	11.0
1002.025024	11.0
1012.572632	11.0
1295.635254	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217002
PEPMASS=379.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-129337 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C25H34N2O/c1-18(2)21-13-10-14-22(19(3)4)23(21)27-24(28)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H2,26,27,28)
INCHIAUX=YDMKLNVDRGIRBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217002
SCANS=5519
55.054234	238.685944
67.054329	351.042145
77.037209	369.540466
81.069717	1788.236938
91.053825	14202.357422
91.068504	108.990898
94.065086	5694.354492
94.077354	103.1157
120.078484	111.080162
136.111298	1337.302368
137.07074	2939.372314
159.116562	1537.490112
179.11882	253.872711
295.179901	671.642395
338.230164	451.086212
379.277557	151.496689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217003
PEPMASS=526.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefotiam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1
INCHI=InChI=1S/C18H23N9O4S3/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31)
INCHIAUX=QYQDKDWGWDOFFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217003
SCANS=5520
61.008965	29.102421
72.080688	398.154694
85.01049	74.30941
85.018028	18.768744
92.050659	38.230881
95.061249	85.382935
97.013138	26.344603
100.021729	34.065571
101.016968	12.472421
108.06723	131.546432
112.020981	116.366264
113.016853	539.674011
114.037064	113.512764
114.041237	20.091654
114.101028	22.205984
115.012909	44.394894
115.086662	131.305603
124.023918	33.602627
127.032341	137.132553
129.022964	172.414978
131.064331	307.858734
131.081848	13.840239
139.033279	31.838795
140.027512	48.50967
141.012192	705.301636
141.048523	331.504944
142.001907	13.732007
143.044968	31.98707
143.994675	36.564091
146.00621	25.018013
152.016586	67.722572
153.982574	10.999653
154.041321	58.656399
158.970779	12.01984
160.975113	23.062471
167.030182	18.543976
168.02272	706.629272
168.03244	17.636854
170.034683	20.426935
174.082153	307.021301
182.038727	39.415066
185.038284	27.988497
196.044846	14.445509
198.033905	179.036041
236.034851	19.946074
242.010498	31.378796
263.04425	24.22998
281.048401	11.473638
281.055145	26.32979
353.0336	16.599695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217004
PEPMASS=381.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL12325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(C(=O)N3CCN(c4ccccn4)CC3)cc2)[nH]1
INCHI=InChI=1S/C19H20N6O3/c1-28-19(27)23-18-21-14-6-5-13(12-15(14)22-18)17(26)25-10-8-24(9-11-25)16-4-2-3-7-20-16/h2-7,12H,8-11H2,1H3,(H2,21,22,23,27)
INCHIAUX=SINZZLKFRXIFDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217004
SCANS=5521
105.044624	747.18158
119.059135	260.723145
121.076607	271.044434
130.039688	1369.623779
131.024078	378.636017
158.034943	1548.282593
176.04422	99.257317
186.015015	98.81337
186.030045	14126.404297
186.039444	1596.98877
186.052551	152.819504
186.767517	11.654833
190.061462	692.836304
218.056381	21779.761719
218.073013	196.940338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217005
PEPMASS=358.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Cyclobutylmethyl-14-hydroxydihydronormorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2
INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217005
SCANS=5522
36.704453	112.94474
38.015018	195.447189
39.023491	1015.120911
41.038895	1835.075684
67.054451	743.414429
69.069916	5055.644531
70.06514	846.812073
80.049431	500.589294
94.059166	60.203243
96.045166	95.684006
107.049294	393.971558
107.072113	171.290161
115.0541	355.334015
135.105255	91.664566
136.075623	587.960999
141.071167	836.874695
146.060257	68.262917
148.076065	608.181458
157.064499	1916.28064
159.0811	334.484253
161.060318	4160.219238
165.069504	1004.823608
171.081726	89.89122
180.083481	181.510208
181.06369	194.090988
183.079926	804.874817
184.052246	210.130722
184.11293	123.80777
187.288712	118.723717
191.088776	84.135307
202.241364	39.809746
203.756653	10.977251
211.077377	1607.155884
213.090759	192.833878
225.09021	499.68158
228.102493	2695.208496
229.086472	1141.923828
243.092697	118.264786
253.963882	49.990898
254.117722	2379.354004
271.122742	305.985046
272.129181	4116.38623
294.147766	141.065781
296.143677	91.956154
296.154663	213.93454
296.164551	5365.242188
312.15976	1942.75769
340.192047	72616.625
342.061584	25.622963
358.202362	8321.118164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217006
PEPMASS=408.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP-5222-04 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(N2CCN(CCSc3nnc4ccccn34)CC2)ccc1
INCHI=InChI=1S/C19H20F3N5S/c20-19(21,22)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-18-24-23-17-6-1-2-7-27(17)18/h1-7,14H,8-13H2
INCHIAUX=BPYSDNGSPDXKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217006
SCANS=5523
41.038982	172.37999
42.034412	362.613251
43.054119	148.430603
56.049709	2869.333984
56.056343	57.211479
68.049545	670.220215
70.065666	1978.200195
72.081215	111.068222
74.050827	14.549726
82.065125	240.997787
84.080826	24001.820312
84.092224	176.980545
85.077629	223.857819
93.044991	144.866974
97.075905	84.35009
112.100616	97.076035
119.072479	108.032562
130.064728	77.241348
131.074493	264.713837
145.027328	664.915466
152.029434	92.291023
159.042145	344.424591
163.035263	74.094574
172.037003	7298.949219
173.03157	692.439697
174.053314	107.957649
178.048935	110.036667
180.037613	32.56834
180.061691	133.97287
186.053467	163.169342
188.068863	697.102295
200.068466	12202.520508
200.080566	108.389702
212.067078	149.336212
213.061935	338.520477
214.083878	260.829529
227.079437	205.655975
228.087616	4618.225098
228.113983	63.541138
242.102631	494.036652
255.110657	95.829208
257.12616	41241.90625
257.145172	402.562195
257.960876	48.351841
258.04248	15.73022
258.100494	39.412731
258.635712	24.08371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217007
PEPMASS=417.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ramipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)
INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217007
SCANS=5524
20.117413	11.035356
31.70421	26.010735
43.017841	30.177717
44.049934	911.039734
44.054127	60.481045
45.033955	717.261902
55.890392	21.724503
56.049713	3452.523438
56.057785	49.465248
56.564644	10.97349
58.067253	63.265579
65.039612	39.175961
67.054878	43.000965
73.064766	1168.692383
74.023659	392.586823
74.027611	34.069126
79.05471	21.670488
82.065804	52.255783
84.043633	74.459038
84.080933	12.503111
91.05426	8912.976562
91.0644	156.45752
91.781517	11.172866
92.062881	10.464047
99.041954	24.079859
102.054977	2444.060303
102.060989	17.263943
102.067329	20.145853
102.070305	15.985565
108.081482	13.090244
110.096581	1217.026245
110.104691	28.397972
115.053001	130.040497
115.05822	36.573727
117.007179	10.241019
117.049408	28.315525
117.070023	10737.290039
117.079819	241.366928
117.147217	18.115269
117.747597	12.650087
119.086845	92.878807
121.064201	30.51502
128.05899	47.01215
130.08078	16.735411
130.086411	5333.598633
130.097336	54.147034
131.08313	18.301819
134.096375	2695.815674
135.080338	27.577923
138.091248	127.703407
138.098221	39.578594
143.085114	96.870476
144.080399	51.513355
149.095779	13.014944
154.0858	49.380608
156.097076	18.386215
156.102341	1464.643921
160.112396	5339.393555
161.030151	12.267066
162.127899	69.738335
163.131561	22.739075
164.10994	31.514261
182.115143	38.847267
188.108139	24.616083
206.118774	196.243988
206.154297	71.742363
234.09494	14.669912
234.148926	14780.071289
234.158432	73.513901
234.166611	61.4076
234.399063	12.50156
235.008469	17.294725
235.052414	12.064512
235.124039	16.647532
235.137482	39.939178
235.314346	10.90315
343.201508	1448.684937
343.212708	59.818848
343.223541	17.974157
343.236664	11.025307
344.212097	24.166788
417.239746	194.610214
418.246368	11.871243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217008
PEPMASS=420.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adimolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCn1c(=O)[nH]c2ccccc21)NCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
INCHIAUX=YWRIUGFSIQMHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217008
SCANS=5525
41.039337	69.917084
43.01984	32.281532
56.049774	536.706848
69.070229	450.171997
74.060303	385.849304
74.066284	31.844709
79.023186	20.672501
92.048286	67.16774
98.973404	20.426748
107.06012	32.996685
119.060089	2516.566895
119.073593	16.667631
123.081406	46.204994
129.070389	77.098457
135.055466	1318.939941
141.070053	76.217735
145.064529	181.540222
147.055267	11970.730469
147.067154	154.111496
147.672028	15.131724
147.721664	12.478875
148.050995	125.282715
148.073959	14.650771
155.086456	104.300568
155.093582	37.724346
157.064911	163.16832
157.070541	25.454536
165.069351	82.102493
183.079773	317.006958
203.111618	18.886387
203.118362	1397.472534
204.123642	135.165787
204.136749	13.605398
218.118057	1102.77124
341.056152	11.837371
420.229584	48.571442
421.220459	31.611824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217009
PEPMASS=438.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217009
SCANS=5526
42.034447	401.695465
44.049957	87.068604
45.034389	146.158737
55.005329	34.284687
56.049778	1221.969849
58.065449	765.411865
67.04229	103.21183
69.044693	32.37151
69.058487	70.555458
70.052536	63.162292
70.065071	9845.836914
70.07618	116.126732
72.044418	96.81572
72.08168	260.104736
74.059952	404.255951
82.065315	353.113892
83.060074	97.830368
83.073471	18.110508
84.081123	1151.566528
84.092949	25.320036
85.076111	101.861343
86.060081	249.623779
86.096581	685.825806
88.075905	388.470917
94.063736	56.619854
96.080238	173.418869
97.076088	1648.490479
97.086449	61.545002
98.060303	96.977669
98.083969	5475.483887
98.096275	2179.172852
98.103615	57.496109
98.150215	31.453299
98.231804	22.772739
98.952576	19.854877
99.091927	358.866394
99.103142	92.102577
99.856133	14.130108
100.0756	10612.318359
101.072258	24.195402
102.093254	73.522835
102.194572	16.291828
105.073303	18.742142
106.065926	82.692856
110.085312	32.555977
111.09063	111.80101
112.075134	38.652412
112.099808	491.084564
113.107239	1114.889038
115.055984	132.631287
117.070107	136.137039
120.067078	19.965097
123.091431	108.809822
125.107414	487.870209
125.119324	32.599884
128.094482	1548.671753
129.021606	35.950691
129.091461	18.81905
130.065048	59.364777
131.116669	59.189198
136.022293	21.391249
141.101837	802.271057
141.138794	921.263611
143.117996	14612.37207
143.133255	13.630919
144.114365	64.206108
154.145248	67.195122
169.134995	192.372116
171.11618	17.527351
171.149338	10771.160156
171.163849	153.887253
172.145493	21.626709
172.157242	15.582054
172.198959	23.100998
172.756302	14.180663
173.151917	31.848879
192.008484	53.475555
239.074081	39.423111
248.061859	70.082283
248.069153	291.594421
258.038727	832.092346
262.053314	91.87751
267.031708	39.47403
267.038971	45.222401
275.092773	84.960548
280.040314	2127.564697
280.050995	87.113007
280.064758	31.534378
286.07074	88.112282
294.058929	39.979286
308.072662	977.489502
310.071564	69.477402
369.132538	58.048515
373.138092	94.946693
378.16452	160.538177
398.164246	98.310104
398.171753	723.058777
399.525787	10.530145
418.176941	56.4011
438.165619	30.52747
438.182983	7401.589355
439.246521	11.955008
440.209076	13.220922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217010
PEPMASS=351.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Paquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2c(O)c(C(=O)N(CC)c3ccccc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3
INCHIAUX=DIKSYHCCYVYKRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217010
SCANS=5527
83.015396	28.68399
93.057228	184.251083
122.096817	575.742493
123.081161	111.077049
134.096176	232.859085
162.093536	165.081375
230.081329	1370.034546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217011
PEPMASS=360.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Captodiame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
INCHIAUX=IZLPZXSZLLELBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217011
SCANS=5528
38.015896	97.381989
39.023178	142.175201
41.039017	464.71994
57.069897	980.672607
57.076698	40.447517
141.071365	268.091583
155.086395	46.925648
165.069946	4330.361816
165.078247	102.872124
166.056564	48.873817
166.067642	230.544479
166.077621	17488.025391
166.092209	265.774048
166.097656	124.973488
167.270493	14.557961
184.033264	313.258026
197.04213	117.005745
198.048782	47.861511
199.057846	11591.041992
199.072266	136.56601
255.120239	31623.984375
255.140579	111.020065
255.261795	17.354799
255.585953	12.787363
255.915497	57.799294
256.248749	12.634812
256.4841	15.048215
256.570221	34.34338
256.740479	15.710298
256.824829	39.313419
257.10849	36.38496
257.117004	821.269226
257.302948	12.971832
258.0896	16.536179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217012
PEPMASS=515.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217012
SCANS=5529
20.295872	11.0
25.633644	12.0
38.963676	98.0
49.965286	11.0
54.074226	11.0
54.411995	11.0
56.049561	130.0
63.073162	11.0
70.064865	93.0
79.471619	11.0
109.104401	138.0
121.044037	52.0
140.984268	11.0
171.042618	201.0
171.692322	13.0
186.055191	204.0
189.051407	98.0
192.043259	67.0
205.882858	59.0
206.040634	109.0
206.059097	8504.663086
206.075119	240.0
206.09024	11.0
206.846252	46.0
206.864319	55.0
207.571976	49.0
217.057236	52.0
219.068054	279.0
222.056	83.0
225.295166	11.0
233.06749	130.0
241.097565	174.0
243.094955	88.0
246.080917	216.0
261.102173	457.0
262.108734	841.0
263.102844	74.0
264.276031	11.0
296.056488	428.0
296.116425	103.0
298.049286	126.0
312.152039	110.0
313.037872	22.0
317.337494	11.0
343.739471	11.0
409.76828	11.0
415.206909	65.0
476.945374	11.0
505.472046	11.0
515.120728	1390.091919
515.165039	67.0
516.113708	90.0
516.185059	32.0
519.007935	31.0
519.634277	38.0
742.790283	11.0
771.919495	11.0
804.442322	11.0
926.763123	11.0
943.496094	11.0
1129.444824	11.0
1185.67688	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217013
PEPMASS=353.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217013
SCANS=5530
44.979549	329.033447
77.038452	109.958832
78.046425	516.291565
83.070694	69.129883
84.080902	969.480591
84.08773	15.117925
91.054276	278.963348
93.069672	213.127228
97.010918	152.210236
103.055222	165.423645
104.062271	232.969711
105.069542	101.215256
109.01004	62.038303
121.009964	794.738647
122.0186	12750.901367
122.026581	75.800171
122.032791	125.883827
122.167152	19.095417
122.698227	31.504709
124.014648	124.350555
131.05954	63.174255
132.068573	57.066994
135.02507	84.953636
136.975739	17.874962
136.994095	14.344563
137.041946	71788.984375
137.055618	579.855469
137.061615	15.51041
137.30127	16.333294
137.382263	100.988281
137.389633	73.111656
137.509293	15.595045
137.727707	25.458595
137.922409	14.660956
137.945953	31.375927
138.003357	22.573679
138.097458	12.33183
138.186066	18.793306
138.252533	16.256645
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138.352173	20.000763
138.629517	14.70999
138.696106	15.254269
139.037903	915.355408
139.052933	22.288919
139.164474	17.651489
139.917603	23.348225
158.066422	106.780121
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159.079346	303.840729
160.083801	54.657616
172.086548	209.83522
198.10495	79.22818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217014
PEPMASS=363.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11,17,21-Trihydroxypregn-4-ene-3,20-dione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217014
SCANS=5531
43.0177	138.291214
55.053364	186.152298
67.053391	176.166412
69.034264	126.549431
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77.038635	418.884674
79.054626	477.483002
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91.05407	376.072632
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103.05323	132.372238
105.069771	734.179932
107.086708	200.082977
109.06459	536.153931
109.100075	62.525227
115.054222	114.146492
117.070023	515.677002
119.086151	568.81604
121.064964	2326.477783
121.081635	54.371536
123.080368	419.250458
128.06279	235.890945
129.068558	322.832001
131.084732	407.957947
133.065567	94.309601
133.101456	184.452591
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141.070938	184.205048
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149.097687	142.672958
154.080383	85.052658
157.101196	286.563934
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167.087021	47.202621
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171.117203	148.246811
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183.080185	74.356644
183.11615	140.410645
185.096115	108.504051
185.129501	256.390106
185.136185	92.812599
187.113632	150.99292
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195.116364	119.637833
197.097443	38.783638
198.13942	52.723461
199.11171	77.322762
201.12854	71.879738
211.111572	49.986729
213.12764	65.280846
213.165726	58.19101
223.144989	72.219818
223.152542	53.627365
226.169968	60.304161
233.133163	41.720955
237.129318	94.268631
241.158447	389.26358
241.192993	55.381252
243.173599	86.362
249.165314	52.85778
251.143295	119.449539
255.176834	71.37616
267.174438	145.25946
268.17804	193.597076
281.184326	73.707504
281.192688	64.789856
285.182068	87.438843
291.174072	198.890182
297.185913	138.881531
309.177643	71.426933
309.186951	141.822281
312.169769	55.231903
327.188568	97.026543
345.207306	71.822182
346.188751	19.247389
364.221191	46.244148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217015
PEPMASS=611.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7823213 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(NC(=O)CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3c[nH]c4ccccc34)C2)CC1
INCHI=InChI=1S/C29H32F6N6O2/c1-38-6-9-40(10-7-38)37-26(42)18-39-8-11-41(23(17-39)14-20-16-36-25-5-3-2-4-24(20)25)27(43)19-12-21(28(30,31)32)15-22(13-19)29(33,34)35/h2-5,12-13,15-16,23,36H,6-11,14,17-18H2,1H3,(H,37,42)
INCHIAUX=VLRVVUDZDAUZRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217015
SCANS=5532
42.034386	49.099236
44.04932	55.010498
55.019135	26.718967
56.049744	218.868317
57.033318	27.154694
58.065174	583.521118
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70.065125	294.834045
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72.080513	99.90033
80.672966	17.322687
82.065575	141.527603
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84.06871	176.054214
85.075783	231.16394
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87.111931	13.262891
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98.059387	34.618771
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99.09211	574.429565
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106.065636	32.313023
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113.070488	252.705109
113.107353	238.738434
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114.102676	2829.844971
114.11618	33.575504
115.054741	23.129625
115.102348	39.484158
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123.055664	18.999542
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124.086853	29.720335
128.059311	25.939968
128.11911	71.54866
129.071274	67.036469
130.064743	493.609955
139.076431	16.463251
144.08046	47.615536
156.08046	333.725098
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157.080383	20.673887
169.077209	22.247524
170.059814	48.140022
170.086166	58.507679
170.095215	15.435887
173.069794	16.793648
173.137726	11.000064
180.082993	35.002975
183.097626	22.378983
187.085861	19.952185
197.107315	119.428032
228.149002	167.601334
235.094788	16.399601
241.009766	44.071522
254.127747	39.155495
267.118774	14.518996
284.048523	10.562978
297.13208	11.588468
298.056122	14.983035
298.067352	142.750092
307.185455	19.330225
325.074158	43.076256
325.081055	26.819004
325.161835	15.187528
337.077332	39.152264
341.07074	23.019329
367.200684	20.410955
380.081635	18.41156
394.099182	24.235186
425.108459	153.109879
425.124603	26.142088
437.101593	25.200325
437.115784	37.958786
457.190155	16.210821
466.135345	48.245705
468.14798	300.337463
468.15448	130.760757
468.172913	14.250895
469.137878	20.228357
480.183502	20.211811
482.189453	18.506172
482.202301	13.677409
494.137878	24.30298
511.158905	12.803238
611.254395	388.286865
611.25946	128.832199
612.242004	55.126595
612.249207	12.794259
612.26123	156.451889
612.274231	16.195499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217016
PEPMASS=349.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verinurad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Sc1c(-c2ccc(C#N)c3ccccc23)cncc1)C(=O)O
INCHI=InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)
INCHIAUX=YYBOLPLTQDKXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217016
SCANS=5533
59.049435	37.550797
70.991684	69.45578
81.069168	20.892033
85.010475	81.537498
110.007568	481.159821
123.014	192.669098
153.058395	51.132336
165.069046	63.789162
166.063965	54.514591
178.064514	106.837257
196.01886	123.346603
202.065308	111.104485
203.072098	218.868942
219.091293	52.686821
222.038788	83.393921
229.076645	1522.019043
230.072372	88.493187
235.043579	177.7099
236.053879	913.454407
248.042618	132.332565
261.048096	5259.171875
261.067566	62.194546
262.987366	13.122409
263.04483	204.078751
263.063782	35610.195312
263.080841	252.440338
263.805084	19.364553
264.241974	28.234102
264.263275	14.419638
264.316895	15.091468
264.348022	18.73313
264.501129	33.736103
264.666046	14.349226
264.811737	32.049538
265.057587	304.790222
349.101715	389.386536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217017
PEPMASS=500.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Beloranib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OC(=O)C=Cc2ccc(OCCN(C)C)cc2)CCC2(CO2)C1C1(C)OC1CC=C(C)C
INCHI=InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3
INCHIAUX=ZEZFKUBILQRZCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217017
SCANS=5534
33.529491	33.162022
39.023304	53.784649
41.038227	68.721596
42.033905	838.868591
44.049782	4053.597168
44.05497	143.841843
45.057693	1694.503784
45.064892	35.206871
46.069756	94.804062
55.05505	42.68811
56.049988	709.411804
57.05748	755.105042
67.053894	166.039474
69.070328	225.422592
70.06543	2288.43457
70.072342	20.008781
72.04673	22.278728
72.054153	39.061192
72.080917	30094.667969
72.090538	284.195679
72.094727	21.237833
72.838234	21.391468
81.070129	141.9086
91.053917	202.802795
99.081512	72.46283
103.055496	43.781746
105.068405	103.70089
109.064499	183.97966
111.081917	69.618584
115.054474	47.136787
117.069237	158.924698
119.08622	100.380737
121.063828	65.512207
123.079422	51.192711
131.047821	133.559509
131.0849	139.327301
133.063034	48.920444
135.08107	117.343018
137.09523	63.187489
139.07576	161.8246
145.064911	220.050369
147.043564	86.651337
147.079651	99.058891
149.096039	115.832085
173.058945	770.565125
175.076477	56.105743
190.085052	68.823425
191.070923	151.368835
218.116714	142.148468
236.128372	1990.265137
237.138733	78.94297
237.146225	34.108006
500.301178	11387.098633
500.324738	64.640396
501.916168	13.66339
502.242706	20.885696
502.531372	15.773468
502.645569	16.308416
502.70932	17.055323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217018
PEPMASS=384.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trecadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)c1ccccc1)N(C)CC=C1c2ccccc2CCc2ccccc12
INCHI=InChI=1S/C27H29NO/c1-20(27(29)23-12-4-3-5-13-23)28(2)19-18-26-24-14-8-6-10-21(24)16-17-22-11-7-9-15-25(22)26/h3-15,18,20,27,29H,16-17,19H2,1-2H3
INCHIAUX=BHVGOYREXHCFOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217018
SCANS=5535
55.945724	13.518278
65.038338	288.181854
67.054474	102.8367
77.038277	50.278408
91.054199	12690.527344
91.060654	64.887421
91.065216	156.216721
91.069267	11.793988
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103.053886	913.897461
103.060966	56.499126
115.05423	831.201172
117.070129	279.044281
127.05529	59.490131
128.06189	109.962914
141.069839	2008.650146
141.083511	50.697433
148.113297	38.86298
153.069885	109.192749
154.07869	119.679939
155.060333	15.252582
155.080338	21.598427
165.070251	85.382118
178.077972	1430.186035
178.088638	25.765776
179.086853	15.963752
179.155014	15.034228
189.07019	96.600296
190.079712	115.600113
191.085876	2244.286377
202.077545	100.078697
203.085724	997.973145
204.093399	5627.90625
204.111755	50.449848
204.125641	19.482786
205.092194	41.126663
206.104767	18.519554
217.103012	274.30722
217.108719	19.478212
219.073105	11.231741
219.082779	59.33931
219.116898	29501.558594
219.128647	14.301599
219.134323	130.350494
220.107681	19.919392
220.141754	46.238888
220.235458	14.597326
220.26973	23.08473
220.279938	10.358166
220.723572	15.137188
220.769226	13.76687
221.129745	47.218658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217019
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217019
SCANS=5536
29.406826	10.449535
77.040016	153.466858
89.038635	2663.326904
103.054672	579.112122
116.049377	4242.450684
127.331421	38.073689
128.050034	123.037155
130.065109	4145.621582
131.06044	122.366562
134.040161	292.222321
144.044296	17436.505859
144.061111	256.187958
158.061356	686.511047
224.082718	86.816719
251.078766	190.670593
251.098633	84747.078125
251.117752	984.308411
251.333847	27.064398
251.412155	53.90836
251.567123	70.778801
251.850647	13.146749
251.881317	39.972134
251.938141	24.03653
252.061844	27.745863
252.081985	121.724457
252.114975	151.294128
252.132629	56.027866
252.217682	27.100929
252.295883	33.651394
253.0401	35.458824
253.179779	34.90836
260.091492	54.93623
277.07782	684.459595
278.076935	97.063774
278.110199	143.035904
278.804291	18.642103
279.075653	69.807434
279.093018	43349.886719
279.113403	307.573395
279.586334	22.110218
280.389832	27.605574
281.076447	122.439789
292.076263	38.770275
296.120239	342.695129
297.120728	119.110847
378.143311	125.58371
394.135651	1715.485962
422.132629	1023.393921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217020
PEPMASS=461.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217020
SCANS=5537
40.461105	11.0
82.815994	11.0
109.10112	80.0
140.872391	11.0
145.730484	11.0
150.193192	11.0
256.470551	11.0
257.0242	11.0
281.098419	104.0
318.096161	155.0
381.789062	11.0
382.587372	11.0
403.977112	11.0
408.738831	11.0
416.728455	11.0
452.034515	11.0
458.051666	20.0
461.145447	72.39109
463.919159	11.0
629.644897	11.0
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888.32666	11.0
896.47168	11.0
1044.802856	11.0
1074.16687	11.0
1115.657837	11.0
1193.694336	11.0
1211.165649	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217021
PEPMASS=511.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amebucort [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3
INCHIAUX=QRRVOCXLQYLNEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217021
SCANS=5538
42.606781	11.0
85.065041	104.0
103.522766	11.0
121.099335	117.0
138.525986	11.0
154.512283	11.0
226.456512	11.0
290.832153	11.0
312.632294	11.0
345.360382	11.0
373.414581	11.0
381.273682	11.0
423.213348	399.716217
425.222839	133.0
501.074829	11.0
512.257751	158.0
512.295837	11.0
563.712646	20.0
574.78949	11.0
932.758972	11.0
957.499512	11.0
1172.60376	11.0
1194.302246	11.0
1232.885498	11.0
1280.22876	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217022
PEPMASS=489.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amebucort [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O7/c1-6-7-24(33)35-28(23(32)15-34-17(3)29)11-9-20-19-12-16(2)21-13-18(30)8-10-26(21,4)25(19)22(31)14-27(20,28)5/h13,16,19-20,22,25,31H,6-12,14-15H2,1-5H3
INCHIAUX=QRRVOCXLQYLNEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217022
SCANS=5539
41.03878	297.607727
43.01812	3416.565186
43.054535	375.735657
55.0186	121.148537
55.05444	194.772842
67.054367	370.501495
69.033478	141.239334
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71.049225	564.011719
73.028839	163.405853
77.038368	264.596771
79.054619	710.959717
81.069458	730.902466
83.049477	805.971436
85.064278	196.87674
91.05381	973.443726
93.069832	572.426331
95.047806	209.405884
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97.064926	4845.794922
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99.046082	182.044342
101.023598	796.057617
105.069458	1034.894531
107.049202	278.02298
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117.069069	630.05603
119.085991	803.174072
121.065063	801.372498
121.100319	282.921417
123.080147	1044.958862
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125.060387	305.927887
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131.08519	920.464111
133.066162	134.201141
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135.092117	68.72924
137.09581	2677.260742
139.07663	160.015884
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153.091003	96.462776
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169.101273	939.297729
171.080521	264.131592
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179.087311	77.987137
181.10228	309.765442
183.080292	103.88147
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187.111725	806.920532
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192.09549	108.248589
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223.146973	351.090546
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229.121078	66.355751
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230.130829	376.820801
231.115128	106.98468
233.132675	106.481758
234.138046	151.751282
237.118988	74.842201
237.170105	154.48671
238.133316	105.692589
239.142563	407.394318
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240.150177	101.000275
241.156158	189.99762
245.15538	94.034302
247.14859	248.659805
249.162567	108.309822
253.123047	109.675705
253.158325	261.759827
253.197571	99.946526
255.138657	94.515579
255.174774	320.79895
261.163788	349.74707
263.141479	103.664787
263.180573	635.38501
265.159454	620.076904
267.175568	359.041809
271.137146	93.080017
275.14325	75.047546
275.174683	66.679771
277.195404	260.658722
279.176392	207.642639
281.190399	1596.166138
287.179962	466.893494
290.165863	207.964111
293.189636	405.960724
295.168518	117.67231
295.206024	544.53894
300.202698	72.649956
300.216309	68.145271
301.217255	193.555466
305.190369	1454.655151
308.175751	118.555748
311.200836	600.285461
313.142975	110.095337
323.199493	1154.013794
324.198334	97.880493
331.15509	147.415985
341.211578	1113.49939
359.224396	615.891052
383.228485	144.470901
401.231293	142.041229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217024
PEPMASS=379.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-129337 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccccc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C25H34N2O/c1-18(2)21-13-10-14-22(19(3)4)23(21)27-24(28)26-17-25(15-8-9-16-25)20-11-6-5-7-12-20/h5-7,10-14,18-19H,8-9,15-17H2,1-4H3,(H2,26,27,28)
INCHIAUX=YDMKLNVDRGIRBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217024
SCANS=5541
22.295731	87.0
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120.05938	83.0
120.081543	893.324219
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137.078613	145.0
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144.081711	575.0
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148.11203	104.0
159.116913	4535.836914
162.093719	166.0
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176.143524	1237.375122
178.150452	97.0
178.161438	487.0
178.183701	101.0
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191.115005	112.0
192.108551	94.0
221.162857	118.0
259.184113	101.0
280.737793	111.0
295.180298	3483.844971
296.246185	35.0
296.595001	42.0
297.203918	54.0
301.162018	64.0
337.227539	4574.947754
337.259247	60.0
338.227295	878.993958
338.249298	81.0
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339.099091	33.0
340.117889	51.0
340.856903	32.0
379.274567	1338.271118
379.549042	34.0
380.292938	115.0
958.447449	144.0
1025.268555	84.0
1261.756714	112.0
1268.863159	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217025
PEPMASS=317.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zimeldine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC=C(c1ccc(Br)cc1)c1cnccc1
INCHI=InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3
INCHIAUX=OYPPVKRFBIWMSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217025
SCANS=5542
41.319553	11.0
46.952168	28.0
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81.00032	121.0
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101.365051	11.0
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115.042442	82.0
115.053017	431.693451
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165.068939	654.0
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166.631271	11.0
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167.443222	11.0
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185.557007	33.0
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191.067856	167.0
192.080612	2588.0
192.100143	188.0
192.366119	29.0
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192.747528	70.0
192.90892	99.0
192.921997	29.0
192.961273	83.0
193.088104	15800.734375
193.116211	16.0
193.159851	58.0
193.644745	32.0
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194.084869	201.904999
194.213409	32.0
194.647034	28.0
194.682098	38.0
194.831131	22.0
271.696838	35.0
272.00708	2262.909668
272.821564	22.0
274.001617	312.192322
274.414124	26.0
274.624908	26.0
275.028473	64.0
317.044617	55.0
841.192871	11.0
1225.560181	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217026
PEPMASS=336.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropacine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
INCHIAUX=IUTYUDPWXQZWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217026
SCANS=5543
37.008625	72.993713
39.022404	82.406036
41.038738	196.256882
42.034027	341.698822
44.04974	359.658264
51.023705	222.64917
55.054096	287.191315
56.050068	335.434174
58.065575	225.199646
65.038231	649.082031
66.792778	45.688107
67.041779	93.640121
67.054214	7003.650879
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69.069954	149.107376
70.06469	813.867493
77.03846	8670.650391
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80.049789	102.936554
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82.065186	1424.580078
82.072578	70.287849
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91.054291	9009.354492
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142.12056	260.190643
151.053787	38.682678
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165.069656	772.272461
167.085938	5209.878906
336.184326	85.74295
336.196289	13420.782227
336.208466	176.797272
336.226929	40.844975
337.224121	33.595039
338.197906	93.797539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217027
PEPMASS=477.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-319340(free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C27H23F3N4O/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(35)33-22-10-7-20-16-34(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32)(H,33,35)
INCHIAUX=XGJYPBLLKVZMKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217027
SCANS=5544
69.046951	75.386925
78.015228	94.26152
81.044983	2638.54834
81.051643	61.263432
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105.071144	147.32486
106.066803	92.456749
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120.080826	849.34137
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132.07988	587.331848
134.095978	22.794289
144.079651	132.792953
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150.070129	56.54686
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162.091537	100.172882
168.062439	36.224503
177.081787	153.544296
181.061737	79.754326
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184.067627	51.743824
185.069138	56.300068
190.065521	28.82053
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194.068573	53.181454
201.050079	758.440308
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211.056046	90.148216
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337.133118	582.196655
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348.120544	348.350922
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358.166534	44.954895
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362.112762	50.378284
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368.125	2010.012085
368.140594	92.016731
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377.146454	3033.817627
380.126495	113.927063
380.134003	43.648743
382.133087	24.070068
382.142731	103.479385
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395.130096	36.363651
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397.152771	10523.928711
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399.181091	20.593164
399.855072	10.531933
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411.354462	14.995501
411.586182	16.93462
459.173615	21.232782
476.17868	22.48679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217028
PEPMASS=431.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trandolapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)
INCHIAUX=VXFJYXUZANRPDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217028
SCANS=5545
44.049721	1659.607178
45.033813	1589.501465
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117.069977	18702.107422
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142.122818	92.037239
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234.136032	146.186646
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234.167007	106.326141
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235.055313	21.880981
235.167862	34.999775
235.285706	23.871702
235.410049	22.06498
286.181885	48.350571
357.218475	936.897827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217029
PEPMASS=428.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1
INCHI=InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)
INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217029
SCANS=5546
79.054245	65.054512
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100.68309	20.021364
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105.033813	454.596741
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115.05423	93.667534
128.061646	130.529663
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148.08699	34.655495
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176.118134	21801.662109
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176.141953	35.246498
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178.092773	40.024124
179.075012	101.436134
179.08522	13354.265625
179.103943	38.772781
180.047684	16.394043
180.093109	32045.748047
180.102646	118.922638
180.110245	98.243317
180.118347	16.869118
180.200653	47.836979
180.232193	18.200315
180.819611	22.03179
180.866913	21.203283
180.979736	31.359669
181.012512	15.052583
181.062454	12.137088
181.109558	111.770691
181.118515	45.26038
181.283752	24.296555
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181.345413	15.72308
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182.052872	20.427574
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191.08374	112.863358
191.098785	24.057659
192.09285	1360.505737
192.104538	68.8237
193.103104	45.005997
197.096146	86.298393
207.116409	7736.362793
207.126846	54.677143
207.132111	28.634811
208.095963	11.787764
208.128876	26.310734
235.112305	103.403816
253.12262	5156.983398
253.144821	46.009109
428.235535	674.174622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217030
PEPMASS=503.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3
INCHIAUX=ILKJAFIWWBXGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217030
SCANS=5547
43.018093	4520.724609
55.018143	581.190796
55.054264	398.754059
67.054214	1402.611938
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91.053795	1035.922119
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97.028534	2274.328369
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99.043304	547.552063
101.023354	1946.338745
105.069962	2820.887695
107.049156	726.522095
107.085472	1369.6427
109.064758	2760.841553
111.044769	604.322693
113.059059	107.474983
115.038574	700.637085
115.053589	439.456512
117.070679	710.565552
119.0494	359.053528
119.08564	912.642212
121.064651	9214.870117
123.043884	382.909546
123.080887	1095.187744
125.060318	524.096863
128.061829	364.508148
129.069443	850.484863
131.085388	1033.466309
133.064133	1816.18689
135.080139	3825.548096
137.059448	1525.406616
139.07486	519.236511
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145.065079	1365.369629
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149.059494	498.734009
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151.074921	1167.978394
153.054276	402.325928
153.070602	138.806
153.091049	366.187317
155.084763	827.658386
157.102325	358.95163
158.072586	848.315857
159.07991	3577.615479
161.059738	1114.446777
161.096527	1426.510132
163.075577	698.416077
167.070175	512.733521
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171.080368	5385.900391
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183.0802	399.018738
185.059006	192.39122
185.095764	1846.493164
187.074738	2065.446533
187.112015	368.859161
189.09137	391.799011
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193.099686	360.563843
195.080582	325.639038
195.116211	239.842926
197.096161	990.724243
197.131454	404.57373
199.075027	239.083481
199.111542	745.720886
203.108597	276.180634
205.098892	217.020065
207.115509	934.733765
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209.095398	1336.043701
211.111282	1238.386597
213.092484	386.997528
213.127853	6067.538086
215.143997	234.901245
219.114014	130.678879
221.095535	412.503357
221.135712	175.39122
223.111496	3133.297119
225.126831	4156.598145
225.138336	227.72879
227.14415	564.338684
230.110504	253.567047
233.095612	240.264114
233.133392	244.537369
235.111603	1427.248535
235.149612	110.799301
237.089294	226.172333
237.127548	1700.598389
239.108734	351.069641
239.14325	879.43335
241.120453	769.148499
241.159317	278.235992
246.10144	360.105164
247.149078	461.852814
249.12587	1121.810913
251.111252	312.822571
251.142792	2260.206299
253.120651	888.844543
253.158279	1244.84668
257.132263	406.700836
259.109131	313.705658
260.121399	737.181702
261.127594	1956.924927
263.143677	3231.364258
265.121582	579.931213
265.1586	2388.929688
267.138062	1076.838745
269.151733	367.222443
271.115936	72.389618
275.106506	296.317627
275.143036	4133.498535
277.123169	717.232422
279.098877	221.983139
279.138641	2096.265137
280.128815	170.36795
283.15033	216.41478
283.170013	483.513519
285.127502	609.11853
291.141754	417.984741
293.154175	4669.467285
295.13324	435.371429
297.149719	542.24054
303.137726	2962.599365
309.147675	537.015259
311.164703	2140.807373
321.148041	5559.155273
335.164917	296.201843
339.159882	3311.657227
353.176422	261.220764
357.171387	358.494873
363.158691	388.842773
381.170959	864.907043
465.226807	505.493164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217031
PEPMASS=372.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9197199 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2cccs2)CCC(CCN2CCN(c3ccccn3)CC2)CC1
INCHI=InChI=1S/C21H29N3OS/c25-21(19-4-3-17-26-19)9-6-18(7-10-21)8-12-23-13-15-24(16-14-23)20-5-1-2-11-22-20/h1-5,11,17-18,25H,6-10,12-16H2
INCHIAUX=UOOTXBLLUJDFPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217031
SCANS=5548
51.02298	366.171539
55.05447	127.953217
56.050652	213.541245
58.06543	302.561371
67.054291	544.247314
77.038658	890.715271
78.033966	7754.325195
78.044762	104.559021
79.054466	2370.067383
80.049988	449.78186
81.069786	3078.212402
84.080841	584.982361
91.053886	874.565613
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93.069931	4443.901367
93.081749	167.385315
94.065468	2105.566406
95.059967	926.059875
96.044327	377.530029
97.010902	12182.117188
97.021057	126.236084
97.025696	70.077965
104.049797	959.321106
105.044472	952.923401
105.069962	420.093567
106.065689	253.728363
107.060432	582.679382
107.085999	687.547974
111.026672	3806.291016
115.055336	627.558411
119.060585	1698.587158
121.076103	85721.03125
121.089531	812.517395
121.169159	19.158115
121.866501	37.928738
122.020859	47.102448
122.072983	811.903442
123.027046	1498.353882
129.069687	825.900757
132.067871	1346.374634
135.026306	773.543762
135.092026	238.870895
147.091888	11425.573242
147.443649	24.559021
148.034119	286.017944
149.042282	2522.261719
149.107346	2733.921387
149.117737	103.951042
155.08725	81.385315
157.101181	316.309692
161.095398	307.075775
189.074249	443.408905
191.088882	4040.854736
234.132553	1105.898438
260.146484	376.866516
261.152679	107.897552
311.158295	187.204895
312.161804	67.204895
352.183685	173.581314
354.200256	6983.628906
354.226166	90.015594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217032
PEPMASS=412.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(S)nc3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=SMYALUSCZJXWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217032
SCANS=5549
80.04995	172.85463
90.034035	66.929459
109.045151	64.873436
123.024834	319.914185
134.005905	752.438354
145.03952	234.370117
146.052673	107.123077
146.060532	357.85202
147.05191	126.090096
161.016876	70.156822
162.000656	11605.389648
162.014954	181.105225
162.026779	68.24308
163.090515	89.772263
163.997803	183.896225
190.102615	504.904816
191.082245	58.117771
205.042938	26527.277344
205.06218	197.513077
205.662979	23.819645
206.052414	170.51088
206.907104	21.247141
207.037476	630.82605
208.113541	1619.182129
234.12883	52.794247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217033
PEPMASS=442.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=741713-40-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1
INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217033
SCANS=5550
41.040997	13.783566
53.039257	169.034149
55.042007	222.894318
55.05434	2511.672363
56.049664	1779.235962
62.990238	85.246628
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82.065437	1936.890259
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84.080833	26985.177734
84.086746	42.971539
84.09153	274.288666
84.494255	21.041986
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84.71981	33.448345
84.95034	16.326439
85.077667	122.456429
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98.05912	33.442612
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108.01149	5204.070312
108.021996	52.636108
110.007378	94.415398
110.060242	51.122608
115.035706	102.961304
128.008499	107.081596
137.046402	737.152283
143.031143	57.791351
149.044403	42.970058
156.001053	237.169617
162.058182	8675.461914
163.976456	21.153761
164.054108	167.735596
171.024597	3955.480225
171.033279	69.265953
171.040298	117.588303
221.062958	142.219177
238.067612	49.913059
246.054718	228.622498
250.063217	120.866142
261.077789	894.016968
262.069611	22.032017
266.060364	116.373207
267.066162	31.03541
281.084259	5958.393066
282.07959	32.597755
293.084381	278.517853
293.090332	31.951418
298.09729	105.290062
299.100372	56.866909
307.099884	105.814758
319.101105	35.310566
359.06192	28.111637
422.129425	405.559509
441.968994	31.640112
442.135956	11489.389648
442.171722	33.573708
443.614136	13.239431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217036
PEPMASS=453.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thrombin Inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1
INCHI=InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217036
SCANS=5553
40.190868	52.636307
75.995644	74.571602
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83.02845	184.652283
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103.005142	623.05188
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118.051964	71.159454
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127.066635	1841.522949
128.052048	250.905182
129.044998	81.770607
139.068604	39.810257
142.01683	85.541962
142.046036	2614.871826
149.050858	937.325562
154.044983	33.488136
156.056	69.549263
157.056473	189.957855
167.040359	117.069473
167.061676	793.408936
169.055984	533.962097
188.062119	75.370544
195.064377	193.823944
210.022247	1319.180664
212.02095	171.026947
215.074524	215.699753
231.042633	1170.604736
231.050201	96.44091
232.026306	62.322029
233.037338	143.608032
236.080368	106.760246
243.068024	230.355148
251.04953	1623.435059
251.058517	73.326187
253.045547	143.577652
259.037811	725.638611
261.036743	172.963562
271.055573	7090.659668
271.062164	59.935726
272.495605	28.969975
273.042725	30.572687
279.041382	400.54306
281.035675	57.021481
287.033234	280.52298
289.031189	36.385059
291.067474	125.333488
299.050812	3223.981201
300.049835	81.470718
301.046844	704.694885
307.038574	405.950745
309.036713	108.229973
327.046112	5447.495605
329.044617	993.381348
377.115204	217.246826
395.078857	295.924774
453.10788	158.48674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217037
PEPMASS=293.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Climbazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217037
SCANS=5554
35.999336	53.00219
37.007896	127.748825
39.023533	918.439392
39.026524	62.607483
41.039024	2379.876465
41.042706	109.190559
42.046867	42.750317
43.018784	82.68515
48.984341	13.259583
53.039665	116.576683
55.054409	1948.474243
55.060009	35.276768
57.070084	6830.039551
65.039406	153.124115
67.05452	150.170471
69.045326	159.786179
69.069939	3298.638428
69.07621	65.446663
70.0774	1043.53772
72.984215	182.508499
75.023354	481.081757
77.038673	589.050354
81.044945	876.463562
82.058983	32.524612
91.054253	461.646423
93.033195	877.077148
94.06678	40.884949
98.999451	3931.774414
100.996468	221.646515
101.039108	84.641815
105.069832	58.182037
107.048912	191.344437
109.039452	1046.913696
110.999924	2088.591064
111.007729	169.856567
112.995476	142.076828
113.015442	667.729431
113.021004	17.93354
115.014519	87.522629
119.048798	111.790207
119.060013	87.897972
119.084946	50.958817
121.037399	59.654022
125.014374	208.475159
126.994591	2554.31665
127.003365	28.113243
127.030502	122.738358
128.994919	117.672424
129.009949	1908.621948
129.027084	61.422184
131.007874	141.116669
137.107986	89.125435
139.004913	757.92749
141.010529	2496.915039
143.006012	137.084442
144.095032	19.604546
147.081345	94.241142
155.025772	1131.420898
157.022934	76.676514
161.094604	10.962328
175.074066	84.404427
197.072281	1771.512817
225.068481	76.615181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217038
PEPMASS=462.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144177-30-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C
INCHI=InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3
INCHIAUX=AIIXYCDTEGICEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217038
SCANS=5555
462.238861	27.273119
462.251648	621.642517
463.260559	59.156376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217039
PEPMASS=440.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144177-30-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C
INCHI=InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3
INCHIAUX=AIIXYCDTEGICEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217039
SCANS=5556
91.054779	52.625671
93.069473	40.765633
115.05423	45.807312
134.072449	65.952408
183.076614	113.561394
184.082504	69.453484
196.085617	33.580742
197.093491	34.045704
198.101486	52.147297
208.083405	60.912952
222.104355	54.494812
234.102219	161.181458
235.104858	49.852699
236.120255	80.206924
250.133774	42.316734
342.194702	48.777828
344.210388	67.278885
356.212402	38.305393
358.22879	54.6563
370.229523	111.521263
412.237305	339.85675
440.167419	17.775459
440.243195	61.611794
440.269714	50607.808594
440.294525	459.306244
440.424225	16.640114
440.558228	26.339384
440.879425	36.891106
440.891235	13.265529
441.105621	28.097494
441.126831	14.248352
441.22583	28.824619
441.240448	83.612068
441.255615	160.002243
441.302734	22.964525
441.586182	21.663057
441.630585	26.629614
441.675446	26.56675
441.734406	11.104936
441.800507	12.468355
442.133301	23.928654
442.191528	16.982275
442.351257	20.991098
442.42276	16.949537
442.779602	13.776904
443.023102	17.904293
443.322906	19.198137
443.908447	13.396137
444.246918	10.115469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217040
PEPMASS=367.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyclovalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C=C2CCCC(=Cc3cc(OC)c(O)cc3)C2=O)c1
INCHI=InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3
INCHIAUX=DHKKONBXGAAFTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217040
SCANS=5557
43.054852	10.434883
77.039978	196.226013
79.055199	123.223236
91.053337	128.258224
93.033699	85.613571
103.054245	2930.62207
103.067268	18.305717
107.050209	109.067078
109.065178	35.063046
115.054131	196.769882
122.036522	298.633759
128.061401	27.331511
130.071808	21.967241
131.048553	1629.695679
137.059433	1285.935669
141.071091	83.795441
143.048203	69.887901
153.07045	78.140434
155.08548	391.419617
159.043472	96.643829
161.058151	51.250034
161.063416	63.335793
163.075806	234.647049
169.065552	61.908676
172.086609	22.194994
175.075439	82.687729
183.08165	147.924438
187.075012	45.471569
189.092316	26.673422
199.074295	47.343319
211.077271	45.73922
215.105194	127.846588
215.111603	20.99885
226.097748	24.248243
247.110977	37.529026
257.096313	172.960892
274.10199	45.650665
285.093414	16.17531
288.111908	40.522755
289.120483	214.782455
289.127533	36.682518
301.121338	39.86129
302.093628	56.828255
304.109711	17.141521
306.121918	23.578329
307.097198	90.974213
307.131195	56.691792
309.105835	19.597641
317.119171	389.826141
318.127136	72.607346
321.111511	190.135788
334.122345	91.421082
349.14328	185.711685
349.150604	21.786034
367.150818	141.788071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217041
PEPMASS=641.849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyropanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217041
SCANS=5558
144.080078	22.451664
145.088089	38.088966
146.036377	22.842886
200.106125	40.572384
215.128998	16.640594
271.991699	64.422112
341.999573	15.772532
342.036987	38.015797
370.007812	30.466936
370.030151	9533.788086
370.049652	48.060135
370.077301	20.079306
371.152496	28.474833
372.029114	38.537189
388.039062	146.53891
388.043945	53.12476
398.860992	181.676712
398.867371	35.551102
426.8927	3417.972168
426.929474	26.893738
439.89917	21.341763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217042
PEPMASS=663.832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyropanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217042
SCANS=5559
513.936584	31.022833
663.831177	1655.73291
663.858887	17.381832
663.872192	55.256413
664.823547	11.944014
664.840271	83.880699
664.896118	11.768572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217043
PEPMASS=546.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fibracillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1
INCHI=InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)
INCHIAUX=BSIJLJGDLNRGBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217043
SCANS=5560
39.022339	49.305183
41.038639	161.848633
58.064854	218.326569
68.89402	37.687637
69.033531	1662.893311
70.064415	60.958103
79.053703	290.934143
86.060234	624.956543
87.026871	72.750877
89.041283	46.649597
91.053413	125.163979
97.039421	118.789032
106.056038	36.262115
106.065369	7773.614746
106.073166	180.860001
107.049255	83.17691
107.061195	50.986336
114.001534	151.395767
114.03714	985.820618
114.044518	69.924065
117.057571	47.949936
118.043419	50.397526
118.065033	470.954102
119.049538	79.009216
119.08403	44.663193
121.010536	69.205421
129.010406	899.876526
131.006699	219.149979
131.083572	82.396004
132.081055	59.833485
137.072296	40.288624
141.009415	795.795166
141.016937	55.275906
141.044846	81.731178
143.007172	193.561844
145.077057	52.044094
146.095993	686.098633
158.095566	48.328915
160.041779	990.361389
162.036804	44.092556
165.06572	35.854755
169.041443	6320.124512
169.924606	19.08016
171.038437	1841.620483
174.05545	329.839569
174.091156	1179.674072
189.069199	169.055969
192.046204	58.498631
193.059448	53.666912
204.098419	65.838844
213.104156	55.546364
231.110916	41.168209
302.085052	62.144672
302.094666	1011.780396
304.091858	330.645386
304.104187	31.215569
390.144714	72.450523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217044
PEPMASS=568.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fibracillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1
INCHI=InChI=1S/C26H28ClN3O6S/c1-25(2,36-16-12-10-15(27)11-13-16)24(35)29-17(14-8-6-5-7-9-14)20(31)28-18-21(32)30-19(23(33)34)26(3,4)37-22(18)30/h5-13,17-19,22H,1-4H3,(H,28,31)(H,29,35)(H,33,34)
INCHIAUX=BSIJLJGDLNRGBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217044
SCANS=5561
39.953964	11.0
41.825882	11.0
63.301231	11.0
109.051323	128.0
135.018784	89.0
157.759109	18.0
161.066696	93.0
167.034958	65.0
172.529556	11.0
182.022522	90.0
198.049377	83.0
199.098007	379.0
201.470078	31.0
209.077805	67.0
213.064056	80.0
215.049408	70.0
228.026855	29.0
231.067932	93.0
235.081802	135.0
236.050842	89.0
237.104111	109.0
242.060913	106.0
254.107391	59.0
261.221771	98.0
265.112366	67.0
267.113373	49.0
282.101379	174.0
299.078644	108.0
299.103088	45.0
320.170441	88.0
336.078491	48.0
353.195251	112.0
356.215363	28.0
366.106689	60.0
369.148163	104.0
370.078186	41.0
371.103149	122.0
377.548126	11.0
393.973511	32.0
396.130585	57.0
408.821899	62.0
409.09845	255.0
410.207642	14.0
419.143463	90.0
421.829437	11.0
441.136658	765.536499
443.130005	70.0
468.279999	11.0
496.154633	61.0
569.128967	11.0
678.045532	11.0
885.435303	11.0
1084.123291	11.0
1107.121948	11.0
1191.187256	11.0
1195.462524	11.0
1253.96228	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217045
PEPMASS=462.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-type calcium channel blocker-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN(c1ccc(CCC(C)(C)C)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1
INCHI=InChI=1S/C31H47N3/c1-25(2)17-23-34(29-14-8-26(9-15-29)16-20-31(3,4)5)30-18-21-33(22-19-30)24-27-10-12-28(13-11-27)32(6)7/h8-15,17,30H,16,18-24H2,1-7H3
INCHIAUX=DGAZXKNFOZWANF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217045
SCANS=5562
81.07016	309.567322
105.070335	150.818893
119.087158	162.600113
134.096588	7141.52832
145.101822	96.76236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217046
PEPMASS=509.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL46556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1
INCHI=InChI=1S/C27H30BrFN4/c1-5-33(25-10-9-21(18(2)3)17-24(25)28)27-30-19(4)15-26(31-27)32-13-11-20(12-14-32)22-7-6-8-23(29)16-22/h6-11,15-18H,5,12-14H2,1-4H3
INCHIAUX=YJJGWZFBNGZWAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217046
SCANS=5563
43.055717	133.0
55.029743	119.0
67.029617	120.0
70.068359	112.0
83.060036	135.0
92.049629	117.0
94.052498	120.0
95.06028	357.0
104.050217	152.0
105.070023	108.0
106.05275	110.0
109.062279	331.0
110.071617	381.943298
115.052551	100.0
116.060478	115.0
118.065643	94.0
119.072945	107.0
120.055885	1113.0
120.079742	345.807526
123.078735	101.0
123.090767	220.0
129.070663	124.0
131.060654	95.0
131.085449	459.0
132.067673	106.0
133.04335	240.0
134.053268	123.0
134.070862	220.0
135.086304	89.0
136.083008	132.0
136.088501	90.0
137.081512	198.0
139.096909	114.0
142.022125	163.0
146.052322	1354.512085
146.070816	148.0
146.09581	520.0
148.118698	124.0
149.074051	137.0
149.081635	315.0
159.055847	142.0
160.065598	204.0
160.069138	175.0
161.078033	668.850403
161.120346	244.0
162.127365	3804.523193
163.003952	86.0
163.09668	634.0
164.060394	111.0
169.073868	248.0
174.07196	101.0
176.085953	1120.0
182.072601	216.0
183.079056	547.290222
183.087799	110.0
197.108917	133.0
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512.46698	92.113205
595.32196	126.0
840.272949	91.0
847.637085	90.0
891.019531	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217047
PEPMASS=521.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162726 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1
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INCHIAUX=HCOZJPOYVXYAFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217047
SCANS=5564
29.422689	11.0
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690.799377	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217048
PEPMASS=499.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162726 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1
INCHI=InChI=1S/C24H26N4O6S/c1-3-34-24(29)18-13-15-27(16-14-18)23-20(28(30)31)11-12-22(25-23)26(2)35(32,33)21-10-6-8-17-7-4-5-9-19(17)21/h4-12,18H,3,13-16H2,1-2H3
INCHIAUX=HCOZJPOYVXYAFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217048
SCANS=5565
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263.150177	3724.102051
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278.091949	668.770203
289.130493	588.033813
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307.120575	2172.942383
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373.16037	88.090645
388.201324	512.923401
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400.189392	3014.883789
409.133514	2411.023682
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465.1604	2635.903564
481.152954	788.906006
482.162231	87.341827
499.164703	2726.826904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217049
PEPMASS=477.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-319340(free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncc[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
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INCHIAUX=XGJYPBLLKVZMKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217049
SCANS=5566
54.027775	15.551716
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476.320221	13.854858
477.199677	28.244108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217050
PEPMASS=499.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162726 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HCOZJPOYVXYAFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217050
SCANS=5567
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217051
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217051
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303.059723	10305.611328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217052
PEPMASS=487.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyperoside [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
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INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217052
SCANS=5569
185.045639	716.563354
324.033783	831.608215
487.09082	1030.490723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217053
PEPMASS=453.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thrombin Inhibitor 2 [M+H]+
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INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217053
SCANS=5570
78.029991	267.829987
92.0466	214.465698
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103.003815	931.907166
104.044083	21.400343
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174.05249	81.71624
184.053635	57.705124
188.067062	14.989471
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259.045959	671.859009
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271.064026	6228.526855
271.088776	21.903316
272.05603	24.045662
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273.060944	1171.645874
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287.046875	247.40361
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299.060242	2483.25708
299.081573	51.238342
301.06839	20.1527
301.081787	28.937294
307.045593	242.61525
307.054932	38.494251
327.041016	24.550179
327.055481	3850.68335
327.072998	31.734037
328.052582	90.134056
329.052185	600.081787
377.124084	49.117188
395.086914	51.109394
397.138	59.450409
399.129089	22.323158
453.115051	61.831093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217055
PEPMASS=641.844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyropanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
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INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217055
SCANS=5572
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171.06839	31.691067
214.127747	62.40345
342.042206	195.602234
366.773163	13.304521
369.982361	14.78581
370.039368	11964.404297
370.060822	34.731468
370.075714	35.76004
370.101318	36.911655
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388.047333	19.290079
388.051727	232.695251
398.869446	252.436661
426.355377	12.154141
426.901672	3842.653809
427.922363	23.722824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217056
PEPMASS=509.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL46556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YJJGWZFBNGZWAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217056
SCANS=5573
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399.208466	80.0
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878.345032	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217057
PEPMASS=503.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILKJAFIWWBXGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217057
SCANS=5574
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END IONS

BEGIN IONS
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INCHIAUX=TXUICONDJPYNPY-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217058
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217059
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016217059
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217060
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zimeldine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC=C(c1ccc(Br)cc1)c1cnccc1
INCHI=InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3
INCHIAUX=OYPPVKRFBIWMSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217060
SCANS=5577
23.645517	11.0
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1030.692505	11.0
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1087.934326	11.0
1262.209473	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217061
PEPMASS=477.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-319340(free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XGJYPBLLKVZMKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217061
SCANS=5578
43.036034	41.108292
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357.117218	46.856255
357.140167	6114.876465
357.17453	44.745174
358.138397	28.877762
358.153107	25.562445
359.132416	36.676285
367.826843	21.680079
368.125427	1791.051636
368.154541	16.023289
369.787384	23.233263
377.146729	2484.26001
377.191711	33.606968
380.126953	118.268639
382.142883	94.342506
389.150726	176.594086
395.139923	121.828873
395.146515	17.066813
397.152435	9835.243164
397.1763	57.006008
398.202667	34.110661
398.766296	14.282373
399.204315	26.004244
399.322144	15.011632
409.124664	27.619022
409.152252	9891.229492
409.173615	160.205139
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410.770233	14.817605
413.109283	14.099832
430.1539	14.476849
475.327148	27.673742
476.332031	25.871733
628.117493	15.258532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217062
PEPMASS=440.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144177-30-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4Cc5nc6nc7ccccc7n6cc5CC4(C)C3CCC21C
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INCHIAUX=AIIXYCDTEGICEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217062
SCANS=5579
39.702663	11.0
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1299.662476	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217063
PEPMASS=428.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1
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INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217063
SCANS=5580
79.053665	106.759346
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235.111313	118.437157
253.122482	5468.303711
428.23587	533.432861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217064
PEPMASS=499.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162726 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cccc4ccccc34)n2)CC1
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INCHIAUX=HCOZJPOYVXYAFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217064
SCANS=5581
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499.165649	1458.109741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217065
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyperoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217065
SCANS=5582
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1002.890137	11.0
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1237.139771	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217067
PEPMASS=412.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(S)nc3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=SMYALUSCZJXWHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217067
SCANS=5584
56.048073	31.775064
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70.02771	74.390602
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84.080063	70.21727
109.045853	212.361053
116.048134	81.516945
120.043457	101.511688
123.023849	338.248535
123.061302	73.64164
134.005844	840.238159
145.040283	589.948547
146.051682	95.116211
146.05838	252.086868
161.016693	92.934029
162.000626	14686.293945
162.01181	253.075089
162.099167	13.268345
163.031143	57.898872
163.053482	58.172932
163.996536	329.714172
164.566147	28.204485
171.055099	184.629257
190.101685	556.233582
191.08783	84.710403
205.042953	39200.113281
205.053314	67.426437
205.060425	205.454712
205.459137	34.349098
205.675446	10.865749
206.074646	83.534676
206.096451	33.300346
206.260162	15.788181
206.341583	29.301929
206.386398	10.909464
206.574188	52.96656
206.700943	12.763149
206.793365	27.643467
207.037903	923.381226
208.113022	2185.394775
208.122421	85.989441
234.126877	62.865692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217068
PEPMASS=442.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=741713-40-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(F)c(F)cc1
INCHI=InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
INCHIAUX=JRNJNYBQQYBCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217068
SCANS=5585
31.052103	11.0
41.344482	108.0
42.032104	125.0
42.957756	13.0
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100.074432	11.0
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160.902405	11.0
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170.894623	15.0
171.026062	762.39386
174.087723	11.0
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219.365601	11.0
221.060013	77.0
261.076324	99.0
261.083923	83.0
265.050201	109.0
274.514771	11.0
276.934967	11.0
281.085297	1370.720337
282.540619	40.0
282.685852	31.0
285.406982	39.0
291.518188	11.0
293.082977	121.0
294.494293	20.0
305.085938	64.0
320.804993	11.0
323.952087	20.0
333.703552	11.0
343.902435	11.0
355.947784	20.0
419.271484	11.0
422.132111	78.0
429.925262	11.0
442.13504	2534.375
442.154724	115.0
442.181122	62.0
443.843933	49.0
534.696106	11.0
536.164368	11.0
562.414978	11.0
587.905945	20.0
728.031189	11.0
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1184.27124	11.0
1192.651855	11.0
1227.701538	11.0
1290.417236	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217069
PEPMASS=475.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thrombin Inhibitor 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1
INCHI=InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217069
SCANS=5586
87.035797	10.368177
475.089996	387.315918
477.079987	111.561584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217070
PEPMASS=453.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thrombin Inhibitor 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1c(F)cccn1
INCHI=InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
INCHIAUX=AATHXZYXWMKUFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217070
SCANS=5587
75.993843	169.36824
78.034332	99.658257
83.028572	117.084656
85.97934	116.998703
87.992905	67.622688
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112.055405	86.456749
112.989944	76.115288
115.006187	87.334663
122.040352	81.590149
125.051552	155.863327
127.066559	1962.365967
128.050919	194.300385
129.044342	72.237663
131.059387	122.46299
142.046036	2964.419922
149.050858	811.443176
150.032913	29.93804
154.0466	180.481232
157.05777	183.566498
167.061981	358.563507
169.057205	725.685181
170.07135	37.095051
188.061356	58.800285
195.066696	68.908142
197.051361	82.958054
208.068527	47.733681
210.023285	1270.967896
215.072647	128.094696
231.04306	1203.218994
232.062881	40.818035
233.037567	151.693756
235.079681	136.425674
243.067963	114.106178
247.033356	43.533463
251.049683	2198.361328
252.064117	11.478129
253.037201	48.659599
259.038147	815.689392
261.037231	57.551949
263.074554	50.677628
271.055573	6454.24707
271.070374	32.26799
271.077637	60.385204
272.20816	15.840938
279.044128	405.327637
281.085236	51.652367
287.034058	401.249939
291.06665	296.685974
299.040344	38.167614
299.051178	3359.593994
299.067871	88.852951
300.05661	181.10083
301.045197	491.948547
307.039948	370.079834
327.045807	4585.333984
328.059174	140.731537
329.039124	667.878418
379.112	44.453655
395.071869	26.888556
417.132385	40.605923
453.104919	41.631748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217071
PEPMASS=293.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Climbazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
INCHI=InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
INCHIAUX=OWEGWHBOCFMBLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217071
SCANS=5588
38.012882	160.322647
39.020386	1259.496216
39.02335	98.392181
41.036186	1858.197876
41.042599	61.982208
52.999805	54.217342
54.03392	102.657646
55.052856	1561.885742
55.388809	11.727335
57.028542	52.150524
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57.0769	58.798298
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63.022686	35.721779
65.037453	285.377472
67.052933	87.608894
69.043121	344.083923
69.069092	2977.280029
69.074127	99.289574
69.080658	27.00926
72.983147	180.5979
75.022682	240.629456
77.03849	865.655273
81.04406	488.279205
91.054169	388.019775
91.059494	76.146553
93.033241	218.64772
94.041008	387.881592
98.99942	3827.286865
99.007324	94.922966
100.996597	334.068298
103.030273	134.545197
105.034164	64.009872
109.039268	1115.486572
109.052582	54.151711
110.999191	2015.213867
112.99614	227.959305
113.015404	599.47406
120.054619	81.12957
121.041733	55.559605
125.014885	65.609688
126.994568	2401.882568
127.011551	55.146427
127.029579	125.406815
128.990555	109.400124
129.009689	1649.178589
139.005402	921.826538
139.021271	35.041733
141.010406	2225.745117
143.007538	106.957222
147.078751	83.782936
155.026047	831.47113
161.098267	122.419891
175.076187	108.775803
190.096375	48.252449
197.07309	1684.224121
199.068558	237.279251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217072
PEPMASS=431.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trandolapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)
INCHIAUX=VXFJYXUZANRPDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217072
SCANS=5589
44.047451	1495.166138
44.055435	61.090523
45.031261	1646.059204
56.048264	5535.811523
56.057217	35.577358
57.044659	60.577705
58.06374	82.083466
65.037827	113.777855
73.064056	1678.963013
74.023193	993.257996
74.05954	48.877228
79.05378	160.132462
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82.064171	98.441597
84.045631	233.161819
91.053787	15966.321289
91.063858	119.523308
91.330971	11.996812
92.051842	57.204964
92.130676	41.448151
102.040504	12.073962
102.054749	4237.522949
102.065964	35.338985
105.069717	231.676102
107.084518	232.248718
115.05439	207.031631
117.059006	43.384689
117.069893	18656.978516
117.081696	149.856232
117.087547	27.225658
119.084839	38.542267
124.112007	2679.251465
130.086258	8240.098633
130.100357	185.421097
130.514755	11.370984
134.096329	4370.506836
135.082275	62.226223
143.086823	149.830917
144.081589	271.041534
145.065964	99.376503
152.105545	73.111679
160.112137	7693.689453
162.708435	14.251453
170.117416	3988.384277
170.130905	71.310959
171.128769	56.212265
188.106079	98.247383
189.11026	66.428604
206.118042	492.230591
206.152481	197.591034
234.148773	26900.5625
234.16748	101.527817
235.005753	13.648126
235.043945	40.686054
235.169006	23.120615
235.179153	27.419399
235.384491	31.18211
235.407761	14.556535
235.811081	10.838489
357.217682	529.171692
358.215424	75.508827
431.257874	57.834106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217073
PEPMASS=453.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trandolapril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)
INCHIAUX=VXFJYXUZANRPDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217073
SCANS=5590
56.048866	51.223549
117.067398	34.717159
123.081215	32.428837
234.148865	34.216412
256.128967	51.785557
302.136841	164.294815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217074
PEPMASS=367.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyclovalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C=C2CCCC(=Cc3cc(OC)c(O)cc3)C2=O)c1
INCHI=InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3
INCHIAUX=DHKKONBXGAAFTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217074
SCANS=5591
55.016418	35.12772
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119.052925	51.177315
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128.059509	47.551899
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220.083847	11.208685
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258.094604	43.384857
258.102997	36.68858
259.097198	78.625687
274.098511	97.346802
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288.115906	33.691246
289.12149	261.777924
290.092255	24.531033
292.071503	35.8424
296.139374	26.400236
303.13855	46.499935
307.133911	37.021305
317.113434	78.254982
317.11908	84.22773
318.130951	16.808975
319.095459	81.38665
321.110504	48.074276
321.121582	23.614468
331.13208	31.902784
333.115631	27.852547
334.118866	71.489616
334.126526	39.536655
335.125183	144.383118
337.108002	43.5364
349.144653	286.93454
350.140137	39.362007
351.125366	22.990898
367.153381	238.64032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217075
PEPMASS=663.828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyropanoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217075
SCANS=5592
513.937744	36.827396
663.82782	1806.916748
663.869141	31.33806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217076
PEPMASS=641.847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyropanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
INCHI=InChI=1S/C15H18I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=YMOXVLQZFAUUKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217076
SCANS=5593
71.048187	52.188217
145.05246	50.973785
145.08934	77.316635
214.083923	58.320431
214.124451	62.932266
231.955353	50.353905
271.955719	43.672348
308.754395	33.008835
318.000153	26.15951
342.038574	58.790997
342.738403	10.066248
369.987701	39.521225
370.014282	120.155556
370.029785	10650.28418
370.051819	24.235424
370.060028	29.564981
372.163116	16.298035
388.042847	206.808502
398.860596	244.371506
426.892395	3736.249268
426.911011	62.137585
444.899139	40.665047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217077
PEPMASS=509.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL46556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(Br)cc(C(C)C)cc1
INCHI=InChI=1S/C27H30BrFN4/c1-5-33(25-10-9-21(18(2)3)17-24(25)28)27-30-19(4)15-26(31-27)32-13-11-20(12-14-32)22-7-6-8-23(29)16-22/h6-11,15-18H,5,12-14H2,1-4H3
INCHIAUX=YJJGWZFBNGZWAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217077
SCANS=5594
54.031982	131.854431
120.083099	98.550278
122.070618	389.655792
146.095734	135.485245
162.128159	859.598511
163.100891	120.149078
183.080688	266.468719
212.123703	96.46273
267.160309	1600.538086
267.1716	108.339668
281.175781	1383.512573
333.069977	464.085388
335.067139	160.035522
361.102783	18876.675781
361.122925	144.281647
363.101135	7558.179688
363.537964	16.123064
429.246094	604.408813
481.142426	130.265121
509.171783	30549.316406
509.199188	234.05452
511.169373	15466.339844
511.312683	85.485237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217078
PEPMASS=503.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amcinonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3
INCHIAUX=ILKJAFIWWBXGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217078
SCANS=5595
41.036449	222.872437
43.015633	4702.493652
55.015949	380.276886
57.032089	184.807404
57.068977	207.280884
59.048313	172.606552
67.053558	858.232727
69.03273	484.527771
69.068581	222.32016
71.048538	159.498001
73.027428	316.508759
77.038277	655.381653
79.053665	814.532898
81.031921	250.725861
81.069008	963.492493
83.048782	248.456024
83.084267	215.41246
85.064407	2543.52002
87.045135	359.691589
91.05381	1588.735596
93.069405	2001.817383
95.048668	525.560547
95.085167	950.540039
97.02829	2441.828613
97.035652	154.884155
97.065094	901.332397
99.043777	455.841187
101.023239	1746.922729
103.053543	247.800644
105.069489	2939.815918
107.048828	287.757416
107.086044	1136.322144
109.064758	2087.339355
111.043976	645.310669
115.038048	632.158752
115.054474	570.761353
117.068413	555.203369
119.050636	217.881943
119.085136	726.734131
121.064621	7380.793945
123.044205	575.947205
123.080528	831.825623
125.059555	363.158813
127.075035	210.042023
128.060822	307.407196
131.085464	894.354187
132.057571	200.881943
133.064636	1684.816284
133.101166	129.127563
135.041748	132.498001
135.080322	2302.407227
137.059753	995.571899
139.075104	285.541504
141.069077	265.829163
143.086441	1363.686646
144.056534	322.861664
145.064682	1529.359619
145.101578	413.60907
147.080521	5945.215332
149.059982	778.664612
151.040054	130.681091
151.075836	969.353027
153.055145	189.706848
153.091705	346.201721
155.069702	397.974243
155.085083	445.582092
157.067535	270.583527
157.105026	171.309402
158.074722	556.508972
159.080582	3682.741455
161.060211	1307.184937
161.096329	1557.377075
163.075241	198.782898
167.070328	298.53244
167.087219	437.194092
169.065002	522.664856
169.10228	322.22995
171.080307	3507.7146
171.114868	192.011017
173.096664	2263.779541
179.072128	338.61795
179.086197	241.807404
183.080246	221.912552
185.096329	1905.586548
187.074875	1448.413452
187.110626	363.804291
192.093567	286.854919
194.107971	192.518265
195.081589	132.795151
195.116867	250.975494
197.096115	1055.698608
197.134048	386.561676
199.112778	499.633575
201.091766	462.683838
205.103149	213.61055
207.11647	300.772125
208.088852	372.800415
209.095551	933.314331
211.112549	898.364746
213.091873	137.700104
213.127151	3804.486084
220.123322	75.945724
221.093796	384.508301
223.111572	2208.514404
225.127487	2518.496338
226.095612	255.64032
227.1436	783.638733
233.131546	269.584778
235.11113	1205.405396
237.091843	289.994507
237.126907	839.526733
239.142563	1008.381348
241.123016	660.922302
246.101608	244.540649
247.147217	305.742126
249.12793	903.228943
251.106155	201.444977
251.144653	1204.666992
253.121597	618.660583
253.160004	575.903992
255.137543	178.761139
260.120636	577.481506
263.142609	2053.272217
264.113281	173.265884
265.123779	317.144714
265.158569	1494.786987
267.138062	795.481506
269.117676	153.613312
273.125153	143.203674
275.143555	2317.893066
277.123199	554.942261
279.138092	1171.151123
281.153564	1193.544067
285.130737	460.678833
288.115692	205.419205
291.139801	244.45047
293.155853	3684.519043
295.131378	419.682343
297.146057	387.214355
303.137756	1850.609985
311.164337	1212.692017
321.150085	3673.999268
339.158295	2435.068359
341.154968	209.556274
353.17804	155.997253
357.168213	513.749634
359.166809	248.553528
363.157654	394.349915
381.168243	503.083649
465.227509	343.087982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217079
PEPMASS=493.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tricaprylin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
INCHI=InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3
INCHIAUX=VLPFTAMPNXLGLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217079
SCANS=5596
43.015099	93.00489
69.067749	56.272312
101.06205	27.555975
107.085648	24.980934
109.100731	200.475845
121.09993	81.245155
123.083038	55.292622
123.117668	49.538006
127.038887	61.278427
321.231201	46.315918
349.271942	65.428978
419.311615	38.303547
491.371033	63.275158
492.335693	49.092957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217080
PEPMASS=425.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Didrovaltrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2
INCHI=InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3
INCHIAUX=PHHROXLDZHUIGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217080
SCANS=5597
20.443184	11.0
24.161688	11.0
24.484791	80.0
24.889919	11.0
38.960869	93.0
40.958553	124.0
57.050865	11.0
64.547485	11.0
67.053497	87.0
72.651108	11.0
80.946571	93.0
97.427422	11.0
113.060356	121.0
123.041008	122.0
124.471977	53.0
128.588242	11.0
175.110855	86.0
179.103012	102.0
180.362152	32.0
181.084259	76.0
183.14653	16.0
193.082718	111.0
197.079514	66.0
235.134048	45.0
237.114456	189.0
237.144485	62.0
239.875687	11.0
253.106155	70.0
253.143631	57.0
255.121597	101.0
255.141678	11.0
261.444427	11.0
265.451813	11.0
271.007843	11.0
281.54361	11.0
281.912659	11.0
294.195221	11.0
295.155029	90.0
308.190979	75.0
311.184296	75.0
337.198578	61.0
353.652069	11.0
365.195862	241.0
365.228882	128.0
367.176483	94.0
372.019653	11.0
424.242615	80.0
425.177368	65.0
425.216217	43.0
447.783539	11.0
464.270935	11.0
472.592224	11.0
493.523438	11.0
528.901123	11.0
572.110718	11.0
600.832458	11.0
618.078125	20.0
626.525146	11.0
683.952759	11.0
776.581177	11.0
809.949341	11.0
859.585022	11.0
900.78949	11.0
913.750916	11.0
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963.965393	11.0
1002.114441	11.0
1052.221558	11.0
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1147.147705	11.0
1164.63855	11.0
1226.843384	11.0
1238.708984	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217081
PEPMASS=429.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD5363 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1
INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)
INCHIAUX=JDUBGYFRJFOXQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217081
SCANS=5598
27.1887	11.0
36.870789	11.0
54.596004	11.0
57.788612	21.0
77.975861	11.0
98.060722	161.0
116.455124	11.0
135.064468	79.0
139.030289	95.0
141.026962	187.0
148.074783	121.0
173.080826	99.0
173.099426	13.0
243.125046	63.0
245.102905	64.0
268.092285	28.0
352.384094	11.0
377.670288	11.0
382.618805	11.0
430.179932	70.0
446.555237	11.0
479.824371	11.0
713.857666	11.0
863.218323	11.0
908.767334	11.0
1054.357178	11.0
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1156.042114	11.0
1157.922607	11.0
1193.008789	11.0
1263.21106	11.0
1272.763306	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217082
PEPMASS=295.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfacytine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
INCHI=InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
INCHIAUX=SIBQAECNSSQUOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217082
SCANS=5599
65.038429	1755.160034
65.044487	68.090401
80.051033	376.935303
92.049576	4190.322266
95.023857	179.12796
108.044724	3121.231445
112.050766	1306.960083
140.082138	1008.136292
156.011414	819.799316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217083
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nafetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1
INCHI=InChI=1S/C19H29NO3/c1-19(2,3)20-10-14(21)11-23-16-9-8-15(22)17-12-4-6-13(7-5-12)18(16)17/h8-9,12-14,20-22H,4-7,10-11H2,1-3H3
INCHIAUX=GEVXLKYQQIKELK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217083
SCANS=5600
39.022938	368.289948
41.038887	517.591309
55.054153	104.822937
56.049568	3937.700439
57.032681	134.794022
57.070164	5385.613281
57.077629	41.536594
58.065426	233.690277
65.039307	126.204567
67.054184	362.774994
69.033134	137.280594
74.060249	7262.368652
74.068642	153.961426
75.043922	14.310394
77.039124	374.528015
79.054543	688.045715
81.069946	1810.995728
91.054291	687.988403
93.033203	544.567627
93.069954	193.064606
95.049683	119.968239
95.085526	63.884922
105.033951	239.326782
105.069756	1003.982483
107.048409	366.066772
109.064774	146.124298
115.055351	225.593811
117.07045	368.113403
119.049698	374.374481
119.085876	112.663597
121.066284	203.874725
123.044273	2905.605957
123.058929	45.034885
127.053116	72.271584
128.061005	117.34343
129.069794	268.571564
131.050629	165.851791
133.064865	1285.318726
135.044388	88.317711
137.059067	239.095276
141.070404	182.333832
143.049179	56.467171
143.083542	68.090981
143.088074	109.568726
145.06546	625.720581
145.099976	267.850189
147.044022	1145.655151
149.059998	657.888489
151.075638	47.326408
153.069382	131.134613
155.084686	104.058609
157.064957	82.381699
157.102936	42.078358
159.04306	142.61644
159.08049	257.167053
160.052383	415.525635
161.059387	9138.022461
161.076599	78.179176
162.076187	101.224556
162.68866	16.144236
171.079437	102.608597
173.060776	54.900455
173.09642	415.058777
174.067032	380.281647
175.075302	1302.419067
175.112213	57.170555
179.070007	201.992523
183.081436	69.645126
185.093735	86.066833
187.073792	227.497421
187.109222	98.863335
189.09111	949.552307
191.107422	366.538116
201.090118	1380.325073
201.123917	150.886139
203.106125	2658.472168
203.119003	116.739235
211.110107	134.462479
217.121719	1777.053345
229.121857	15998.056641
229.139282	36.112926
230.088516	37.631527
230.578781	14.589879
246.147507	128.376053
264.159271	13790.987305
264.181671	38.973305
265.981812	20.091934
320.219971	1423.390869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217084
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162644 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
INCHI=InChI=1S/C18H18ClN3O/c1-3-17(23)21(2)12-15-18(13-7-9-14(19)10-8-13)20-16-6-4-5-11-22(15)16/h4-11H,3,12H2,1-2H3
INCHIAUX=ZDBPWKBEMAVNMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217084
SCANS=5601
38.141182	56.646336
44.049648	1689.859253
44.054432	61.356438
51.023132	425.904999
57.034134	245.784454
70.06543	635.409668
78.022224	106.600204
78.03405	11073.901367
78.041298	51.987732
78.045486	76.04557
79.042374	806.097656
94.063705	96.937248
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96.045219	524.044434
102.045158	121.481461
104.049561	407.964905
107.060875	128.570404
109.075752	292.653778
112.07486	105.208
125.016136	189.684296
129.045303	115.368828
131.060425	426.064148
133.075226	133.341003
135.091965	376.011993
137.014938	545.487
149.015747	147.844299
164.027039	375.178223
178.043655	335.31546
180.037582	90.58387
194.085312	249.130905
205.075745	1282.082275
206.083771	2684.893555
206.100937	92.151627
215.036652	3801.672607
229.052368	3005.525391
231.048615	196.478424
231.068588	835.168213
233.068268	86.611633
241.052628	20438.966797
241.070801	70.305428
242.046265	93.780968
242.169617	39.219219
243.049713	1224.301025
256.076752	91.609962
259.063507	295.796722
272.095795	1416.676758
284.058136	121.768379
285.079407	197.643356
328.061584	38.183441
328.121552	14667.700195
328.140808	284.050293
330.671692	28.866722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217085
PEPMASS=292.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1
INCHI=InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
INCHIAUX=XYCMOTOFHFTUIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217085
SCANS=5602
39.023178	229.544907
41.039074	809.125854
56.039474	47.65947
56.049442	7465.475098
56.05827	33.742348
57.033092	246.577728
57.069946	6003.464355
57.074608	205.941895
62.962925	137.442978
64.96096	104.411217
74.059837	1258.828003
75.023849	115.839531
101.038048	87.482536
108.983856	324.334259
110.999382	1755.921997
112.001419	32.397396
126.995758	213.771103
129.010315	496.142883
137.014893	353.637604
138.993927	68.698006
139.006454	927.318237
141.002075	186.493561
141.012085	94.284134
144.961044	911.497437
146.959305	131.75119
146.975922	855.113647
148.973114	279.606049
153.01152	112.809135
165.010651	42.326195
166.018097	467.536591
172.966522	651.080322
172.976974	60.850712
172.992401	417.279358
174.97081	2366.751953
174.986435	36.75201
175.722794	41.094341
176.966843	356.561279
182.037201	240.513657
188.986771	111.825783
200.986618	1161.80542
201.003159	55.038464
202.984589	343.088257
218.013336	1345.924561
220.00853	441.851776
236.0242	5687.544922
237.041885	46.499798
238.020798	1300.466309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217086
PEPMASS=384.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1
INCHI=InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
INCHIAUX=HEAIZQNMNCHNFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217086
SCANS=5603
50.014275	39.599457
51.023216	158.006256
52.018246	369.189178
77.03862	246.534027
78.033852	14252.800781
78.043221	111.805649
78.698708	10.716613
79.031578	57.021313
79.443146	14.047385
103.054405	418.682068
103.061859	105.070793
114.049232	33.467213
117.058578	106.9618
127.053436	246.537231
128.049942	177.245941
134.061172	36.136341
141.057098	692.58374
147.117233	12.154453
152.06192	286.433685
154.065521	376.706268
157.053116	73.990662
160.07692	70.672623
170.071884	48.290424
172.086838	347.45575
180.068405	50.177162
181.072968	136.686172
187.91098	14.949379
188.071579	300.485138
197.079559	209.952621
209.082397	10560.707031
209.093704	30.39992
210.077591	68.423584
210.938248	24.364349
211.834732	11.245374
213.064575	298.497711
384.139954	27.745991
384.146515	356.013763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217087
PEPMASS=393.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-119010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2
INCHI=InChI=1S/C25H32N2O2/c1-19-23-18-22(29)12-13-24(23)27(25(19)20-8-10-21(28)11-9-20)17-5-3-2-4-14-26-15-6-7-16-26/h8-13,18,28-29H,2-7,14-17H2,1H3
INCHIAUX=SACIXOLGIWUXTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217087
SCANS=5604
39.023987	66.07515
41.03812	105.563148
42.033707	76.336288
53.038292	58.869053
55.016911	36.295391
55.054344	3278.376709
55.059444	32.729103
56.049656	210.462433
67.054848	57.6712
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119.047462	152.652176
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121.083611	18.15724
122.059517	107.418999
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146.06012	754.632996
148.081223	51.721924
150.126114	78.794411
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152.15593	73.912285
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224.106293	53.85202
225.078094	399.979889
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237.080215	217.771393
239.094223	1979.727173
240.093094	137.086395
240.102539	2508.160889
240.115387	21.317255
251.094482	74.512741
252.102554	1490.844116
252.112167	82.217834
255.128723	30.301018
264.10321	59.700603
278.1185	89.161339
280.131439	17.40003
293.139862	569.754028
294.136841	46.443253
296.16687	114.795326
306.187927	46.35738
307.156281	545.357483
322.171051	97.947708
322.181305	4577.720703
324.188202	25.146057
365.25766	112.82692
367.26767	40.358772
375.246613	299.17926
391.238892	722.778198
393.187225	48.379086
393.209137	41.933475
393.222748	58.236244
393.236206	75.12175
393.254211	31484.558594
393.274933	101.558205
393.278717	64.040909
393.461334	29.198097
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394.10257	11.363843
394.188721	11.658906
394.297089	19.417099
394.604065	15.348372
395.047668	45.365387
395.132568	20.09185
395.711884	10.84051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217088
PEPMASS=374.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FEDOTOZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3
INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217088
SCANS=5605
45.035164	119.194984
46.05724	35.735859
46.065315	8751.334961
46.071304	79.478539
57.033527	37.377232
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91.054214	2119.70459
92.028145	67.655884
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103.053238	50.582062
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106.041618	1586.560913
106.04641	41.320812
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107.044205	91.419014
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120.02047	370.854523
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120.06295	48.39727
122.073265	59.948902
123.044449	1655.650146
123.080513	268.35675
134.036331	268.972687
135.04451	505.604645
136.052261	3468.279541
136.062393	107.120728
137.05954	4664.756836
137.071991	57.122555
138.061371	157.121414
138.19635	27.662127
147.045074	86.476074
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182.670593	34.751572
182.833969	13.628922
182.847534	17.485025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217089
PEPMASS=295.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nuclomedone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2
INCHIAUX=QSKVYHYMQQQAFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217089
SCANS=5606
59.989933	218.262634
88.021507	2241.841064
90.016502	75.91066
115.032486	2910.566406
115.039536	151.522171
115.043892	81.293358
116.239471	13.174166
117.028702	32.506203
125.015114	1191.361084
127.011848	35.652618
183.022324	3370.163818
185.016113	55.078312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217090
PEPMASS=426.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fananserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
INCHI=InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2
INCHIAUX=VGIGHGMPMUCLIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217090
SCANS=5607
42.03466	427.959076
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428.401825	13.895301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217091
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SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016217091
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42.034046	430.874084
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217092
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217092
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217093
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2
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INCHIAUX=JEYWNNAZDLFBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217093
SCANS=5610
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426.243469	22776.712891
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217094
PEPMASS=460.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Turosteride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)N(C(=O)C1CCC2C3CCC4N(C)C(=O)CCC4(C)C3CCC12C)C(C)C
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INCHIAUX=WMPQMBUXZHMEFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217094
SCANS=5611
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217095
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217096
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=NKKPVWPMPWLEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217096
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220.133148	2766.464111
220.143265	14.014053
220.152084	46.291424
238.141052	37.167606
338.187347	60.55196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217097
PEPMASS=618.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigaptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O
INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)
INCHIAUX=GFJRASPBQLDRRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217097
SCANS=5614
70.065407	2639.280518
70.069908	60.370579
70.986359	20.942034
75.054489	91.50016
86.060234	387.445892
129.066727	168.136826
136.076141	374.4935
143.085419	71.215942
171.077545	547.578613
178.085846	88.712227
181.062698	107.243767
242.113647	194.351974
268.128754	248.821396
316.163361	655.535522
326.146057	76.54364
339.166779	247.184479
396.185455	111.852852
413.214355	2677.593018
413.239471	90.145432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217098
PEPMASS=313.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217098
SCANS=5615
32.41732	11.0
41.038338	173.0
44.05072	99.0
48.789616	20.0
55.054401	347.0
58.067139	86.0
60.044888	253.0
60.047169	146.0
60.055458	324.0
60.765476	13.0
67.055321	123.0
69.070137	184.0
79.054939	215.0
81.070427	577.0
83.050018	88.0
83.085503	170.0
83.134483	18.0
93.071098	601.256836
94.05101	12.0
96.052948	164.0
98.097427	175.0
100.112213	2290.0
105.070091	91.0
106.065758	120.0
107.086136	723.0
109.102242	110.0
121.100464	78.0
124.077156	150.0
139.074738	125.0
139.111786	11.0
142.121582	372.0
143.728668	35.0
149.131622	196.0
178.131958	106.0
194.150467	165.0
210.884857	11.0
212.164978	235.0
253.889633	79.0
254.17598	432.0
254.192535	40.0
295.212585	122.0
313.222198	103.0
316.482819	56.0
882.931946	11.0
1139.525879	12.0
1213.602661	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217099
PEPMASS=547.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=163212-43-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1
INCHI=InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)
INCHIAUX=YLFFZEQHDMFOEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217099
SCANS=5616
42.034344	166.57515
44.050259	52.845573
55.054516	101.350029
56.049946	1470.484375
57.045471	62.958298
58.052776	90.394768
60.045536	99.565147
65.038101	81.445366
67.054596	140.460342
68.049629	388.486572
70.028999	150.755936
70.064804	245.959564
77.038574	127.145111
79.054298	56.991455
80.049698	41.517242
81.069962	451.422302
82.065269	2867.606445
82.078156	49.759956
83.073212	65.917755
83.085175	63.874786
84.080673	788.36084
88.039383	232.687225
91.054749	1729.393799
93.070389	477.017456
94.065575	72.938805
95.070541	110.902634
95.085785	269.657806
96.080162	604.48053
98.096512	1364.137451
108.081711	237.800751
109.065186	95.564934
109.075165	88.841934
110.060028	44.267883
110.096169	3922.101807
110.105003	68.336288
110.113892	34.122639
111.105995	101.038422
112.112015	5622.911133
112.127357	65.476936
119.060555	236.173172
121.005409	42.753502
122.094574	64.5214
123.019569	50.857727
135.058731	78.681984
138.074509	44.431984
139.019882	142.05545
141.13826	59.772045
148.112167	53.510925
149.035782	79.380898
150.06601	67.280014
150.103043	65.277351
152.043976	65.16671
152.081223	71.823547
155.11705	44.602974
156.020828	59.499413
162.066895	76.183563
164.045303	68.889343
164.08255	45.343472
165.066299	546.332275
174.088318	101.999832
176.079346	60.63031
176.115524	66.877213
178.061005	664.465454
179.061783	41.41423
180.060699	32.057949
180.077484	153.868271
190.097687	182.204025
192.076523	1104.651001
194.091476	351.924133
205.106705	67.440689
207.089569	58.285854
216.114258	131.748886
218.103653	40.865864
222.113464	38.417561
228.113571	61.366177
230.128464	67.377983
231.111191	110.500336
234.123901	249.046768
234.158493	56.307533
235.102264	46.28286
244.114059	42.700363
244.144882	53.105244
246.123764	73.423225
249.123596	231.50412
260.136475	45.434788
261.173431	137.863113
263.189209	39.547596
271.154083	68.69371
272.140411	107.653877
287.148224	133.311905
289.130524	44.507622
289.166321	18339.380859
289.184143	98.352982
291.169769	86.025093
304.176392	1068.899048
304.216339	75.461884
305.173096	90.384148
306.192322	1850.214233
307.177216	1644.557861
307.191284	123.874107
314.20105	77.05661
329.209503	1126.695679
329.220612	49.567047
330.193848	399.815125
330.204041	117.399704
330.223236	52.352539
345.178833	46.485107
345.203674	3520.439209
346.195953	128.01329
346.211121	4505.416504
346.229218	90.991631
346.272491	36.3396
348.20462	110.541039
348.214935	178.78804
375.215179	3468.177734
376.19986	281.511658
443.180573	104.086708
448.127686	35.048576
483.2229	147.419724
501.227509	2115.879883
512.192993	38.473495
529.216064	67.895889
529.224304	228.050873
530.205444	80.422905
547.194702	32.59499
547.233765	16371.321289
547.262268	177.491196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217101
PEPMASS=346.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217101
SCANS=5618
43.019627	113.0
44.049801	436.0
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56.020981	106.0
74.362869	11.0
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103.055038	771.0
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133.065536	1027.560181
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137.096283	91.0
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150.028656	15.0
150.068008	3591.564941
150.076767	247.0
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164.08255	151.0
165.090897	6817.600098
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166.172684	71.0
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167.378204	24.0
168.181778	32.0
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219.398895	11.0
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346.202362	47.0
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523.375427	11.0
643.6651	11.0
715.486755	11.0
814.137146	11.0
1217.80835	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217102
PEPMASS=345.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piketoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1
INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)
INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217102
SCANS=5619
51.024158	179.139496
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327.171692	56.1399
328.157227	44.432236
345.159241	1871.635376
345.174072	51.365891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217103
PEPMASS=437.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217103
SCANS=5620
171.043198	143.461273
171.047333	40.402153
182.025269	69.326393
199.07486	95.025307
273.102203	28.819778
275.115753	19.653292
278.078949	328.12384
278.089142	37.084076
293.165253	22.593437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217104
PEPMASS=415.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217104
SCANS=5621
86.003708	48.870121
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228.064636	144.309418
239.116501	210.861145
256.097412	701.456482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217105
PEPMASS=565.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217105
SCANS=5622
42.035408	22.080393
43.041653	13.386943
43.054661	23.492285
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51.023563	84.975197
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56.059067	38.480381
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65.039574	32.842968
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77.038986	204.950073
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81.069702	613.896179
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108.080933	48.695621
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121.028473	8757.678711
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124.07502	365.773285
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126.09166	2400.326904
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141.0672	419.705933
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147.080429	4432.578613
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159.079865	16.208645
169.096954	3567.575684
169.105957	32.482952
169.116302	39.006191
170.094879	31.972601
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177.031769	14.49182
177.073334	14.727191
177.09111	13618.713867
177.103973	80.295883
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178.086136	28.169228
203.106598	5548.144043
203.121445	15.258947
203.133362	14.817645
204.122864	20.374666
221.12793	303.077576
223.143753	201.077393
246.111511	23.003223
246.147079	28.687479
289.110596	22.412611
289.119446	621.33197
289.13028	28.513351
303.199524	30.550362
303.205139	380.322144
303.214874	33.094353
303.226624	18.927473
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346.173126	17.820787
346.215607	64.764488
347.21756	17.377798
389.220184	654.610168
389.257263	13.728039
390.213348	39.330273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217106
PEPMASS=587.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217106
SCANS=5623
270.119965	75.638634
285.084106	155.105637
325.189117	1267.709839
368.194427	56.891949
587.282593	402.407593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217107
PEPMASS=408.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=165537-74-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)
INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217107
SCANS=5624
115.055603	216.680908
128.063614	237.762894
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129.070816	901.788879
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155.085602	4191.931641
157.101105	19745.910156
157.114227	148.670654
161.044952	34.776165
166.077621	439.502197
171.116989	1083.104614
181.101181	3772.088379
199.111359	3719.669189
217.122635	496.832794
403.453857	10.538612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217108
PEPMASS=484.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(32)33-2)14-23(27-19)34-15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,28,29,30,31)
INCHIAUX=YUPBUACRQOVYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217108
SCANS=5625
129.045135	76.654495
196.068756	54.161144
205.076004	37.52248
225.080032	271.064972
227.05687	232.298248
227.061172	173.164398
232.093567	72.881035
386.161133	19.308983
456.168243	70.213585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217109
PEPMASS=462.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(32)33-2)14-23(27-19)34-15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,28,29,30,31)
INCHIAUX=YUPBUACRQOVYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217109
SCANS=5626
51.022144	157.369904
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65.03891	69.83387
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102.033867	550.476685
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116.057762	129.749985
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120.045708	85.686081
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122.05957	138.172974
123.080978	74.842155
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133.066177	191.369888
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158.03952	333.343231
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167.058258	1446.474121
169.04454	1078.147095
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170.068497	191.718979
171.060394	4018.737061
172.054993	185.978485
173.078659	112.907944
176.049698	182.004318
176.062103	1329.58606
177.0569	1658.806641
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180.081985	236.968719
181.044678	991.528015
182.079758	87.804863
183.059982	1687.556152
184.05658	727.16571
185.06311	1753.930542
192.067612	1491.887329
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194.060669	77.690094
195.047363	283.526215
195.061508	80.107506
196.055298	2560.547852
196.067841	8983.654297
196.077835	305.572632
197.087891	82.678795
198.071182	16491.521484
198.083618	202.001511
198.091766	78.5513
203.059402	71.871864
204.067535	226.765442
205.075638	39913.933594
205.086456	170.7258
205.094498	204.463348
206.095764	124.630035
208.055084	5726.911133
210.058472	4487.307129
210.072235	127.844131
210.09845	158.993286
210.112289	41270.253906
210.129227	293.920593
223.066437	2838.844971
224.073822	5984.915527
225.02655	82.276833
225.081619	109780.3125
225.100464	2249.017822
225.51651	94.67234
225.526566	159.485046
226.066406	68.421928
253.088287	8756.983398
253.100189	95.791977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217110
PEPMASS=429.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD5363 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1
INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)
INCHIAUX=JDUBGYFRJFOXQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217110
SCANS=5627
44.049416	433.240479
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55.017605	79.94561
55.054485	1087.336914
56.05125	67.167679
65.038986	93.734329
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70.064873	1075.891357
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89.039482	122.210243
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98.041214	16.799429
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98.071709	215.302689
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103.053818	2180.2146
103.063385	141.507812
110.058258	105.975449
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127.012184	2349.457275
134.05806	128.504578
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136.123566	19.481256
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136.742142	14.779657
139.030899	11330.887695
139.04715	57.445782
141.028091	1945.088135
147.066589	4033.806885
149.082489	96.998352
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172.040878	34.746861
187.100479	97.616219
197.080872	263.097198
198.06926	45.70393
199.098877	705.174683
200.06601	97.294167
201.111481	245.001999
215.092545	8808.083984
216.124084	1312.091309
220.051529	60.1922
227.092773	1202.927979
244.118027	2247.161621
249.085953	73.271957
261.145569	3232.939941
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262.144684	98.387222
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382.147217	72.503616
396.140503	59.274673
412.152954	2685.192383
414.152069	740.553589
429.180023	7765.987793
430.167572	149.763245
431.153931	50.823101
431.894562	10.063622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217111
PEPMASS=295.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfacytine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
INCHI=InChI=1S/C12H14N4O3S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10/h3-8H,2,13H2,1H3,(H,14,15,17)
INCHIAUX=SIBQAECNSSQUOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217111
SCANS=5628
65.038429	2166.920166
80.049187	425.709198
92.048874	4573.104004
95.023621	50.514126
105.069099	59.320751
108.044037	2951.059814
111.735657	22.538027
112.050171	1032.821167
140.081711	977.436951
156.010773	542.5448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217112
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115609-61-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1
INCHI=InChI=1S/C17H27NO4/c1-13(19)21-10-9-14-5-7-16(8-6-14)22-12-15(20)11-18-17(2,3)4/h5-8,15,18,20H,9-12H2,1-4H3
INCHIAUX=YSAYHFMJDLPBGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217112
SCANS=5629
39.023144	107.745308
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176.107635	825.428833
177.090256	693.632019
194.117783	3908.98999
254.139206	1784.059326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217113
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nafetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1
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INCHIAUX=GEVXLKYQQIKELK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217113
SCANS=5630
38.015461	130.882126
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173.095108	771.03241
174.067841	1135.440552
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185.097275	87.161972
187.075317	445.079163
187.09491	74.051086
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201.129211	177.795837
203.106842	3700.426514
211.112137	303.011932
217.122375	2682.117676
229.122406	26997.195312
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231.05452	35.790745
246.150864	44.785557
264.159607	22717.072266
264.178619	109.934288
265.789795	11.040274
320.222168	1894.22168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217114
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162644 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
INCHI=InChI=1S/C18H18ClN3O/c1-3-17(23)21(2)12-15-18(13-7-9-14(19)10-8-13)20-16-6-4-5-11-22(15)16/h4-11H,3,12H2,1-2H3
INCHIAUX=ZDBPWKBEMAVNMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217114
SCANS=5631
44.049671	2383.488525
51.023079	594.67572
57.033199	765.246948
70.064682	579.843567
78.033829	12147.730469
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125.014557	391.084167
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206.083511	2979.362793
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256.062286	85.956161
259.06427	409.560211
272.094971	1881.102295
284.059174	143.907822
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297.079376	42.769283
328.041199	18.109863
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328.121124	14166.170898
328.141602	127.070374
328.152161	15.355726
330.131561	100.362892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217115
PEPMASS=292.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1
INCHI=InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
INCHIAUX=XYCMOTOFHFTUIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217115
SCANS=5632
39.02277	423.533569
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220.005615	93.007614
220.012329	183.691742
236.02446	5275.689941
238.021301	864.142334
292.089722	51.610909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217116
PEPMASS=346.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217116
SCANS=5633
37.009106	27.87187
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220.135803	100.566833
238.14238	47.394871
346.194122	61.427853
346.203369	374.666321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217117
PEPMASS=384.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1
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INCHIAUX=HEAIZQNMNCHNFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217117
SCANS=5634
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210.252365	10.624681
213.067474	251.247711
369.120148	11.9871
384.147552	131.269791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217118
PEPMASS=393.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-119010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(O)cc2)n(CCCCCCN2CCCC2)c2c1cc(O)cc2
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INCHIAUX=SACIXOLGIWUXTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217118
SCANS=5635
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394.717407	15.064412
394.738708	27.905403
395.205933	12.613773
395.255066	10.517415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217119
PEPMASS=374.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FEDOTOZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3
INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217119
SCANS=5636
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46.065105	8909.008789
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120.020401	390.128326
120.056381	1824.101562
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122.035904	83.943939
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123.043976	1585.060059
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129.066284	18.07373
131.083267	19.793581
134.035782	273.886078
136.051483	2961.193604
136.065353	86.14315
137.059311	4782.039062
137.068588	122.518547
138.076553	17.077589
147.043228	65.718781
147.934601	21.315781
148.03241	22.566889
148.051712	13026.109375
148.064514	128.216049
148.075851	26.553225
149.02417	68.288322
149.427872	15.851217
151.039154	1200.065796
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161.095169	37.257198
165.054413	485.247894
166.062027	567.658691
180.860535	10.53685
181.072861	160.35083
181.086197	51288.734375
181.096878	12.052712
181.102478	319.900543
181.185394	22.500729
181.790802	11.375415
181.891434	10.84861
182.209412	19.52137
182.412521	14.533247
182.668503	15.433016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217120
PEPMASS=426.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fananserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
INCHI=InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2
INCHIAUX=VGIGHGMPMUCLIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217120
SCANS=5637
42.033752	394.533539
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56.048927	495.041382
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118.06646	330.382172
122.03997	2018.739014
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124.055847	232.184586
127.053886	2539.803467
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155.060104	1062.975098
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156.079681	337.454834
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170.05925	93.871429
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194.124039	33.879822
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199.046783	53.637234
201.023468	233.59906
205.113922	66.953842
207.126389	57.046402
217.114456	39.590431
218.013306	48.560825
218.027267	13835.460938
218.041763	147.919022
218.676071	25.681133
219.130447	159.421127
220.023804	285.59198
221.145844	2046.280518
221.171494	23.748745
228.046448	214.322983
246.045135	28.769598
246.058304	1790.007202
289.100983	3155.883789
289.120392	58.786461
361.193939	40.43211
383.126526	44.582123
424.150269	411.818665
425.768433	44.160683
426.126831	47.662163
426.146271	56.593906
426.165039	30065.882812
426.190613	309.226471
426.891418	23.623489
427.2883	11.302812
427.382477	22.690895
427.640259	15.742887
427.729767	19.577667
427.952484	39.245888
428.214233	41.847179
428.683563	22.417059
429.092041	16.3939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217121
PEPMASS=470.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voruciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO
INCHI=InChI=1S/C22H19ClF3NO5/c1-27-5-4-12(14(27)9-28)19-15(29)7-16(30)20-17(31)8-18(32-21(19)20)11-3-2-10(6-13(11)23)22(24,25)26/h2-3,6-8,12,14,28-30H,4-5,9H2,1H3
INCHIAUX=MRPGRAKIAJJGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217121
SCANS=5638
42.033867	343.925629
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44.055176	163.393005
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112.075081	49.124641
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149.026535	55.372852
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177.055511	85.308838
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230.078613	156.617676
248.090942	94.245079
357.014099	607.109924
359.011108	104.430023
367.029785	38.511097
369.013855	839.114136
371.012238	147.612259
380.009918	65.454872
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413.051208	44.655331
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429.368622	19.456591
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440.091309	59.865891
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452.087646	1548.442505
453.075897	92.91053
470.098846	10947.87207
471.123993	79.928314
471.132324	32.485229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217122
PEPMASS=406.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-269984B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(Cc2c(OCc3c(F)cc(Cl)cc3)ccc(Cl)c2)n1
INCHI=InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)
INCHIAUX=HJPAXYLYYQIFCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217122
SCANS=5639
83.028687	733.1521
107.028671	3145.975586
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360.035004	2287.5625
362.018951	25.505556
362.033478	1011.643127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217123
PEPMASS=356.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imoxiterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1
INCHI=InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3
INCHIAUX=NKKPVWPMPWLEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217123
SCANS=5640
42.034252	49.0042
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55.054214	342.870789
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143.050201	89.397087
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148.040604	37.883404
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150.055267	77.949341
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150.06749	721.002136
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165.08075	26.346556
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173.103851	256.644043
175.075333	102.177132
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220.133881	2979.918457
220.142685	72.125603
220.154678	49.938812
267.109192	58.887104
338.188507	123.223434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217125
PEPMASS=313.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217125
SCANS=5642
43.017685	282.914215
43.029846	69.289536
43.054214	80.18647
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100.112305	3892.748535
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124.074944	313.069519
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139.077881	54.041
142.122864	1308.930176
149.132095	833.435181
159.116165	53.882362
166.159698	219.131943
177.127472	129.268448
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208.16626	51.077301
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212.165131	1151.623413
254.175812	1116.668213
255.19606	31.888481
313.215881	150.476501
313.225769	294.09494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217126
PEPMASS=547.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=163212-43-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1
INCHI=InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)
INCHIAUX=YLFFZEQHDMFOEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217126
SCANS=5643
42.034283	287.362885
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57.044346	62.854855
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109.06443	156.84671
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112.111824	6797.436035
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137.069962	105.646805
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307.1763	2836.987549
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501.229431	2269.370117
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547.233948	17499.730469
547.260071	164.356186
549.226501	154.711746
549.338989	48.023209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217127
PEPMASS=345.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piketoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1
INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)
INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217127
SCANS=5644
50.014618	37.777706
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65.038231	890.137939
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77.038414	7088.975098
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180.089035	47.430004
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210.107971	27.696844
211.537018	13.565251
327.148956	415.720581
345.160431	1601.978271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217128
PEPMASS=415.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217128
SCANS=5645
51.332172	17.752651
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239.118958	251.550125
256.092224	201.621902
256.099091	594.168823
265.090424	24.827427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217129
PEPMASS=437.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217129
SCANS=5646
67.056648	18.775133
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251.112595	32.268753
278.078186	325.398071
331.142395	30.339832
365.117767	17.759562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217130
PEPMASS=565.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217130
SCANS=5647
42.033848	52.940308
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345.181061	30.747147
373.189972	14.785361
389.21817	404.836548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217131
PEPMASS=587.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
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INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217131
SCANS=5648
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587.289612	151.148911
587.33374	20.27828
588.291809	59.501102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217132
PEPMASS=405.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunarizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2
INCHIAUX=SMANXXCATUTDDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217132
SCANS=5649
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217133
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nafoxidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2
INCHI=InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
INCHIAUX=JEYWNNAZDLFBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217133
SCANS=5650
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355.17218	1211.569092
411.219818	143.549896
426.242767	22715.177734
426.278229	27.584782
427.284851	68.101013
427.479065	24.57638
429.073334	15.924238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217134
PEPMASS=408.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=165537-74-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)
INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217134
SCANS=5651
91.053444	236.644272
111.000359	84.70723
115.053146	212.411072
128.062042	167.765945
129.069595	1010.752747
129.080475	118.420387
141.068832	337.767639
142.077545	3718.682617
153.069092	156.468948
155.085373	4950.38623
157.100998	21759.392578
158.19606	58.532749
165.066269	118.880013
165.073883	121.177864
166.07814	812.718079
171.117004	1267.676514
181.101364	5362.199219
199.111237	4470.382812
217.122559	812.927734
348.080017	71.354034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217135
PEPMASS=430.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=165537-74-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)
INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217135
SCANS=5652
43.018291	199.963745
95.085251	100.502625
429.21405	60.505009
430.086487	601.677429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217136
PEPMASS=462.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(32)33-2)14-23(27-19)34-15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,28,29,30,31)
INCHIAUX=YUPBUACRQOVYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217136
SCANS=5653
51.021809	123.036171
59.011978	84.754379
77.038338	1740.523682
79.054237	90.280167
81.068062	286.616333
93.069855	106.7649
94.04052	62.889812
95.029465	370.598419
97.044197	1139.669434
98.039536	1565.509033
102.034721	238.282135
106.06559	518.60907
115.063812	115.057472
117.053665	103.805908
118.026627	113.264656
121.1017	111.738663
122.040718	309.53653
122.060562	187.938431
123.080864	82.216721
128.048981	144.478607
129.044571	1627.00061
130.06427	182.553009
131.086823	80.968407
132.072021	100.184837
132.080811	1372.057129
133.050812	136.93309
133.102188	63.252777
145.054535	334.757141
147.082428	56.525482
150.055237	340.552826
151.054001	4892.402832
151.066177	166.580658
152.04924	58.389061
152.062729	216.785721
155.059616	219.849335
157.043777	107.601639
159.057663	241.380341
160.077194	389.713867
161.07811	87.173943
164.107361	27.533411
165.057632	93.697792
167.056854	1180.631714
169.044617	458.852539
169.065353	127.285858
170.052643	1185.021851
171.060471	3766.063721
173.050385	23.432346
173.068024	117.551147
176.062012	885.211853
176.078491	17.437618
177.05545	761.210938
178.065506	5009.04248
178.084656	37.144405
179.061447	494.870178
180.08017	121.482506
181.045471	696.33905
183.048721	83.726425
183.061203	1298.851929
184.055984	498.642914
185.062851	1212.720215
187.055237	112.731537
192.068344	820.636719
195.056839	117.891327
196.05632	1546.283691
196.068665	7489.128418
197.089371	94.133194
198.049255	83.528786
198.071579	13730.931641
198.091644	114.800049
199.086655	71.041878
204.068161	30.047167
205.063553	14.87929
205.076157	33288.328125
205.087341	47.389408
205.094376	163.133133
208.055618	4481.326172
210.059845	1679.594971
210.112289	36746.882812
210.123108	29.355503
210.141846	15.430936
211.10582	146.081161
211.131195	67.648331
211.31897	56.252003
211.623245	12.918995
223.066513	1835.132446
223.077362	41.784271
224.074356	4232.724121
224.163345	16.085323
224.973465	24.041847
225.02713	15.434535
225.074982	16.139997
225.083099	90497.453125
225.100632	2060.096191
225.210938	58.820412
226.067444	115.209152
226.483673	11.183748
226.536285	25.443829
226.659271	63.071201
227.080994	101.959732
253.088364	7564.368164
403.282837	83.750404
463.276764	40.3256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217137
PEPMASS=429.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD5363 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2c3cc[nH]c3ncn2)CC1
INCHI=InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)
INCHIAUX=JDUBGYFRJFOXQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217137
SCANS=5654
44.014622	113.042633
44.051075	362.926056
55.018059	92.82016
55.055149	1227.917969
65.038635	176.609894
67.041763	233.301605
69.033928	40.598591
70.066139	768.935425
77.039268	150.585999
80.04892	163.160309
81.03347	254.651779
82.065422	4294.383789
82.074539	139.708252
98.05999	29046.800781
98.071175	476.395355
98.353889	14.578782
98.743675	28.300968
98.849831	18.231131
99.00415	30.921698
99.056458	193.991806
99.120918	27.728054
99.286781	25.951591
99.482498	34.477917
103.054214	2086.006104
115.054237	162.206329
118.039909	493.309296
125.015335	13558.500977
125.027969	229.565872
126.4617	24.057631
127.011948	1490.550903
131.064041	65.113678
135.066589	20792.375
139.030914	9994.814453
141.027451	1592.847168
147.066559	3654.686768
148.06073	76.334267
148.073929	205.378815
151.031418	1006.371887
169.040802	1736.37085
171.039093	454.846466
188.094391	102.654999
199.096481	108.435356
201.115784	65.619827
214.941254	29.739515
215.092285	9063.112305
216.125	1213.696045
216.767639	20.711992
227.092224	1127.528076
227.214203	22.848536
229.101425	18.375744
243.108536	208.703918
244.119324	2776.361816
248.081146	95.59832
261.146057	2978.846436
266.093811	5007.345215
266.114777	69.52874
268.089691	497.373016
382.14267	118.057716
394.14386	70.499344
412.153473	2429.100342
429.179474	7796.33252
431.178467	578.040466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217138
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162644 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
INCHI=InChI=1S/C18H18ClN3O/c1-3-17(23)21(2)12-15-18(13-7-9-14(19)10-8-13)20-16-6-4-5-11-22(15)16/h4-11H,3,12H2,1-2H3
INCHIAUX=ZDBPWKBEMAVNMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217138
SCANS=5655
21.578079	11.0
42.90279	11.0
44.050125	718.763733
50.01548	123.0
51.771152	11.0
52.346821	11.0
57.034702	135.0
62.109119	34.0
67.363655	22.0
68.571724	11.0
70.063698	76.0
77.997299	34.0
78.034386	3352.588135
79.468933	27.0
93.058098	88.0
93.253647	99.0
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96.045212	231.0
96.493645	11.0
102.712585	11.0
106.063034	120.0
124.84024	11.0
125.015785	94.0
127.013336	110.0
131.060211	222.0
135.092499	73.0
137.014221	114.0
137.021576	115.0
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149.017365	104.0
164.0271	89.0
178.044907	86.0
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195.083389	198.0
201.030045	94.0
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206.083817	549.96936
207.083023	89.0
209.083527	116.0
211.372147	11.0
215.036728	1026.0
217.034485	348.867462
217.045212	113.0
228.588226	79.0
229.051285	868.0
229.296402	26.0
231.050842	249.937057
231.073364	165.0
232.074692	175.0
233.059891	41.0
241.052872	4156.612305
241.071243	378.221466
241.766708	57.0
242.061432	1040.45813
242.081833	95.0
242.477875	47.0
242.724945	12.0
243.050354	2022.397949
244.070175	49.0
244.349976	11.0
256.072968	90.0
257.064148	66.0
259.062408	118.0
272.095184	539.0
272.727081	11.0
274.090515	122.0
286.08374	93.0
328.058075	101.0
328.122345	3584.356689
328.16333	14.0
329.151367	72.0
330.117737	1465.92749
332.496521	40.0
333.726257	11.0
335.024384	11.0
349.558228	13.0
357.193115	11.0
430.797882	11.0
442.005493	11.0
483.773987	11.0
520.066833	11.0
606.28186	11.0
628.383972	11.0
656.584167	11.0
843.007935	11.0
984.417114	11.0
1031.061646	11.0
1037.5271	11.0
1162.624268	11.0
1229.493896	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217139
PEPMASS=292.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c(Cl)ccc(Cl)c1
INCHI=InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
INCHIAUX=XYCMOTOFHFTUIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217139
SCANS=5656
39.023781	306.305695
41.039276	185.380432
56.049843	5642.102051
56.055286	137.113205
57.046017	97.606255
57.070309	4330.881348
57.79911	25.294312
74.015205	79.335594
74.060081	1050.331421
93.035057	99.265724
98.999306	117.345802
101.037735	94.090027
102.048828	164.936935
108.984627	231.89798
110.999741	1448.779175
125.017677	71.483429
126.99424	69.010086
128.003876	172.473984
137.014908	261.819275
139.005692	638.145569
144.961014	539.26709
146.061447	116.027222
146.977676	456.405609
153.00473	79.63076
153.010834	123.304054
158.973938	75.581985
162.971313	193.619232
165.010498	154.569229
166.018616	183.427032
172.967087	231.831238
172.993011	316.153961
174.971024	2186.848145
176.967484	106.094505
182.032242	85.44252
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200.987167	643.694397
218.013031	1193.20752
220.011124	251.635727
236.023743	4123.355957
238.019852	495.713531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217140
PEPMASS=384.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2nccc(OCc3nnc4ccc(-c5ccccc5)nn34)c2cc1
INCHI=InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
INCHIAUX=HEAIZQNMNCHNFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217140
SCANS=5657
51.023312	137.597397
52.018856	98.259903
75.6577	21.054899
77.038803	370.077301
78.020042	28.12818
78.033813	8707.885742
78.042702	186.691162
78.555901	11.350643
78.600456	12.635786
88.030441	54.070744
103.055443	159.789764
127.05497	49.586277
130.067917	58.052547
141.05809	410.942841
145.051315	38.27869
151.05365	56.489727
152.062485	136.264725
153.058228	41.411663
154.064438	79.46846
155.059784	97.831512
158.060272	93.663361
170.047226	57.032772
170.073212	82.349297
172.085983	118.450638
188.07045	232.122284
197.079788	140.121902
209.081818	8145.484375
209.095001	71.037109
209.810898	23.249777
210.074875	16.357122
213.065872	243.445435
213.077347	55.305923
384.139435	94.214447
384.149261	59.908978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217141
PEPMASS=346.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bevantolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2cccc(C)c2)cc1
INCHI=InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
INCHIAUX=HXLAFSUPPDYFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217141
SCANS=5658
24.347816	44.808105
36.689354	50.691692
42.034161	130.254517
43.01926	81.675476
44.0499	651.454407
45.034027	131.373779
45.047535	38.767151
51.024063	134.933807
55.017788	148.113831
55.830097	33.48447
56.050922	61.826447
57.034153	292.832275
59.01368	42.801357
65.038834	171.372955
66.045593	43.45488
71.049301	42.444855
77.038689	2495.001465
78.046814	384.232697
79.054382	5788.981445
79.063011	76.426407
79.424515	14.667545
81.070236	31.854733
86.059906	310.649841
89.038986	28.883255
90.046928	775.436951
90.05835	37.970501
91.054199	3060.00415
92.061302	418.581665
93.033752	63.080711
94.042488	42.475403
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95.084076	14.993265
96.057449	40.525562
102.045944	108.973747
103.054298	4842.685059
103.066261	51.089935
104.334908	24.718172
105.033295	249.629852
105.046028	131.062866
105.060127	71.788666
105.069611	8628.147461
105.084106	25.637167
105.597473	20.508722
106.079239	62.057407
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220.126572	37.348202
220.132782	101.348434
238.14241	100.572731
346.196472	40.387894
346.202606	500.109894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217142
PEPMASS=393.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-119010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SACIXOLGIWUXTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217142
SCANS=5659
41.039089	156.662003
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322.18103	3736.813721
366.260864	44.833138
375.242493	297.021484
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391.238739	398.713715
393.221436	46.289402
393.253235	28347.753906
394.278351	117.701576
394.500397	30.318392
395.05899	45.06403
395.385468	43.280361
396.48175	28.062443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217143
PEPMASS=374.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FEDOTOZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3
INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217143
SCANS=5660
38.647503	11.276863
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182.549652	11.6708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217144
PEPMASS=295.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nuclomedone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C13H11ClN2O2S/c14-9-3-1-8(2-4-9)7-10-11(17)15-13-16(12(10)18)5-6-19-13/h1-4,10H,5-7H2
INCHIAUX=QSKVYHYMQQQAFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217144
SCANS=5661
56.050335	112.866066
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71.992233	126.632904
79.055038	46.614258
88.021645	3286.38623
88.029228	94.59903
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115.032555	3646.543701
115.045349	39.008213
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125.014816	1346.831543
127.012581	116.269714
174.136276	25.128691
183.022293	3475.95752
183.034592	68.540504
235.127853	38.123497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217145
PEPMASS=426.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fananserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
INCHI=InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2
INCHIAUX=VGIGHGMPMUCLIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217145
SCANS=5662
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217146
PEPMASS=470.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voruciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4c(Cl)cc(C(F)(F)F)cc4)cc(=O)c3c(O)cc2O)C1CO
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INCHIAUX=MRPGRAKIAJJGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217146
SCANS=5663
28.351244	35.200462
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217147
PEPMASS=406.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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NAME=GSK-269984B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HJPAXYLYYQIFCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217147
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388.029724	94.993988
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408.039917	59.058018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217149
PEPMASS=356.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imoxiterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C(O)CNC(C)CCn2cnc3ccccc32)c1
INCHI=InChI=1S/C20H25N3O3/c1-14(9-10-23-13-22-16-5-3-4-6-17(16)23)21-12-19(25)15-7-8-18(24)20(11-15)26-2/h3-8,11,13-14,19,21,24-25H,9-10,12H2,1-2H3
INCHIAUX=NKKPVWPMPWLEMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217149
SCANS=5666
44.050201	20.032692
53.038017	14.872569
55.05492	186.710739
56.049129	22.945185
66.044754	15.130843
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70.066162	56.996006
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91.054489	1051.701904
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94.042046	39.536621
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103.053879	66.344025
104.048454	68.624878
105.069557	48.689564
106.064667	83.574364
106.071602	25.727505
107.048477	27.784801
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118.065567	918.48999
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119.049088	269.515228
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133.06427	73.60392
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137.059723	2590.20874
137.068588	31.86314
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143.049911	79.590347
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146.060257	1093.367798
146.068237	24.923143
147.080429	31.482008
148.052628	13.184195
149.048294	14.861673
149.059601	200.961899
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150.058884	49.821079
150.067429	467.489319
151.08403	10.158197
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159.081192	151.343689
160.05307	37.612724
160.071381	17.565168
160.076111	162.626907
160.108261	13.296047
162.056046	49.52174
163.062653	89.347946
163.074203	18.413395
165.078934	49.662624
166.085007	170.446091
171.080276	40.187023
173.103775	12.123816
173.10817	190.805786
174.068588	14.684406
175.075455	47.774181
176.10556	12.757645
177.088943	29.816725
178.085632	630.714539
178.091095	44.2029
178.09584	24.576559
186.099945	48.580429
186.105179	17.073273
188.107391	58.113804
191.106216	105.35585
192.101639	259.378693
192.110748	24.398743
200.119263	55.812508
201.125427	497.588135
203.10788	30.783098
205.109421	116.253021
218.122177	29.182198
220.13298	1934.061035
220.142471	24.150269
220.15152	10.103223
238.144653	51.694038
338.181305	31.974396
338.187164	65.569138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217150
PEPMASS=618.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigaptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O
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INCHIAUX=GFJRASPBQLDRRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217150
SCANS=5667
44.050625	90.517845
68.048973	84.547379
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75.055641	116.573479
86.060478	495.560455
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129.065033	275.696075
136.075256	169.02742
143.080704	266.409576
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171.076981	406.743164
183.111084	97.143242
203.110962	146.678558
211.107437	189.483566
214.120422	41.484619
242.113693	283.436493
268.128815	384.019073
299.131927	170.031784
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316.162354	472.600037
319.141571	27.60821
326.146606	95.748383
339.154816	27.244265
339.166138	115.126343
413.08078	13.600715
413.213928	2080.511719
414.198273	973.973755
414.238434	69.395393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217151
PEPMASS=640.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigaptide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O
INCHI=InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)
INCHIAUX=GFJRASPBQLDRRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217151
SCANS=5668
70.064415	63.438381
95.034378	47.71122
169.074875	20.650286
194.053574	49.571453
538.228943	150.538742
584.233032	35.288761
640.270874	2763.334229
641.252136	1173.021729
641.303772	67.599777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217152
PEPMASS=547.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=163212-43-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(CNC(=O)c2nn3CCCN(CCC4CCNCC4)C(=O)c3c2)C(=O)O)cc1
INCHI=InChI=1S/C25H34N6O6S/c1-17-3-5-19(6-4-17)38(36,37)29-21(25(34)35)16-27-23(32)20-15-22-24(33)30(12-2-13-31(22)28-20)14-9-18-7-10-26-11-8-18/h3-6,15,18,21,26,29H,2,7-14,16H2,1H3,(H,27,32)(H,34,35)
INCHIAUX=YLFFZEQHDMFOEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217152
SCANS=5669
41.039425	217.365616
42.03384	166.77832
44.0504	162.670822
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56.049847	2643.641357
56.057995	30.665636
57.045525	214.681335
65.002533	104.084465
65.038422	112.699966
67.054962	507.967438
68.04969	639.346741
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70.029526	132.641327
70.066086	210.242157
81.048752	102.235161
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82.065338	3792.820557
83.062119	61.745041
83.085999	89.512932
84.081009	1159.584961
88.039383	237.023788
91.054543	1843.853271
91.06208	131.106827
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112.111984	7279.807617
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119.059845	690.080811
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123.106026	19.810005
127.12204	99.380203
135.056915	77.237892
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157.011322	140.111847
164.0466	60.333622
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187.061462	66.781364
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192.077072	1173.80481
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214.052963	110.347038
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228.113495	135.217377
234.122192	272.952484
235.11058	133.851105
244.119247	56.49242
246.124069	84.362808
249.118744	67.623535
261.13678	87.73391
261.171692	174.120605
271.156738	74.415718
272.140076	161.93483
272.146393	25.573324
289.140747	49.774761
289.165588	22859.507812
289.187653	168.349869
304.176971	1171.785278
304.207489	101.68689
306.192627	2204.355957
307.176788	2001.677124
328.176422	41.432747
328.198334	198.712402
329.18158	85.259003
329.208954	1644.327515
330.191681	586.343506
345.155762	66.467247
345.203125	3666.584961
345.228241	22.688995
346.19931	211.197266
346.210785	5701.776367
346.232727	138.758774
348.2034	75.140991
348.223938	219.670273
375.213867	4862.777832
376.197632	275.563019
376.233582	61.13781
443.174561	288.357574
448.126221	132.240372
501.227173	2201.677979
501.249329	46.820854
529.223206	304.14328
530.206421	72.54393
547.233032	21047.142578
547.259338	191.063812
548.311951	21.771671
548.48407	32.023846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217153
PEPMASS=313.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
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INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217153
SCANS=5670
41.038845	81.72403
43.01881	136.289749
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55.054134	1044.471802
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60.055744	720.223511
65.039001	75.457382
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72.044777	46.847683
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83.085442	641.464722
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93.070137	863.362915
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95.049538	113.301331
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97.067413	54.500031
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100.112122	3869.971924
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105.07061	81.241219
107.049599	164.579285
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111.044525	217.065811
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142.087173	136.893417
142.121933	1170.773193
142.1371	10.117076
149.131989	868.065063
166.160767	141.156723
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194.152908	560.421326
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208.170135	70.691437
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212.163925	1152.726562
253.189026	78.971046
254.174011	1201.197754
313.221527	425.787415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217154
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115609-61-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCc1ccc(OCC(O)CNC(C)(C)C)cc1
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INCHIAUX=YSAYHFMJDLPBGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217154
SCANS=5671
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26.889421	135.0
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996.795044	87.0
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1288.760376	144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217155
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nafetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2c(c(O)cc1)C1CCC2CC1
INCHI=InChI=1S/C19H29NO3/c1-19(2,3)20-10-14(21)11-23-16-9-8-15(22)17-12-4-6-13(7-5-12)18(16)17/h8-9,12-14,20-22H,4-7,10-11H2,1-3H3
INCHIAUX=GEVXLKYQQIKELK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217155
SCANS=5672
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69.034943	217.971069
74.060371	6614.480957
77.038376	290.393738
79.054489	836.667419
81.070107	2316.894043
81.083847	19.025053
91.054634	235.198196
93.072029	258.142792
95.050758	480.4263
105.033012	93.015457
105.044853	51.392731
105.069382	944.658752
107.048943	377.259796
107.086128	72.530128
109.031357	212.898453
109.06517	237.478302
115.054916	322.397614
117.069725	571.157715
123.043846	3233.208008
127.05246	63.076996
129.069061	233.114197
131.048935	328.712433
131.085342	105.366394
133.064713	1725.009033
135.044556	260.825073
137.058426	375.435089
141.069931	258.313354
145.064529	679.582214
145.100815	289.337311
147.043427	936.830078
147.079605	208.672806
149.060654	950.137573
155.085617	241.081039
157.065994	91.928078
159.045273	184.608414
159.080368	300.936035
160.052017	527.068542
161.05954	9624.895508
163.07637	103.659737
166.457153	21.328638
169.068542	74.458992
173.058945	186.853195
173.095352	858.130859
175.075363	1080.751343
179.072128	198.90892
183.079636	94.130157
187.110565	164.266968
188.077835	30.579054
189.090973	1059.604126
191.10759	508.8703
201.090469	1585.621582
201.103088	344.620575
201.155563	19.52545
203.106842	2725.156738
211.109436	117.380379
217.121994	1753.064453
217.146286	79.724678
229.122131	17479.568359
231.602814	31.364578
264.15979	16039.787109
320.221191	1118.425293
320.22644	87.514503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217156
PEPMASS=345.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piketoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1
INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)
INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217156
SCANS=5673
51.023571	129.252411
65.039032	977.154358
66.033829	66.174919
77.038994	7682.592285
77.047844	59.570805
81.058014	62.525162
89.919991	21.89637
91.054741	104.389076
91.910355	71.310234
92.049751	10399.417969
92.061134	145.106628
93.045509	120.719543
95.049675	530.582214
102.523346	17.371143
103.054176	2039.208496
105.02668	40.888676
105.033546	22120.136719
105.046135	481.434875
105.1763	18.607092
109.025764	88.668274
109.056381	52.153812
109.076218	43052.367188
109.088654	262.534058
109.378532	29.56093
110.01738	13.593755
110.059891	2199.481934
110.072678	167.184647
110.201233	38.926933
119.059692	719.578796
121.063789	142.216125
131.049362	2218.838379
131.061279	351.762512
135.054504	664.203125
153.067612	59.378231
158.058701	95.172935
165.069748	409.970825
179.08429	103.789444
181.100235	253.877304
191.086075	103.417458
194.072327	1885.387573
209.095642	13698.155273
209.104324	58.577675
209.114822	131.838409
210.10791	78.904495
237.090088	72.953056
327.150543	509.348236
345.159485	3014.397949
345.184906	21.020315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217157
PEPMASS=367.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piketoprofen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C(C)c2cc(C(=O)c3ccccc3)ccc2)ncc1
INCHI=InChI=1S/C22H20N2O2/c1-15-11-12-23-20(13-15)24-22(26)16(2)18-9-6-10-19(14-18)21(25)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,23,24,26)
INCHIAUX=ASFKKFRSMGBFRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217157
SCANS=5674
29.870361	11.0
41.579906	11.0
42.447247	11.0
50.272388	11.0
53.177338	11.0
57.080971	11.0
62.839054	11.0
63.693535	11.0
105.849632	21.0
131.165634	11.0
133.761368	11.0
182.161285	20.0
187.525085	11.0
195.839767	12.0
211.363007	11.0
272.882721	11.0
289.034729	11.0
310.004913	11.0
316.397827	11.0
340.902954	11.0
406.936615	11.0
451.366119	11.0
469.333099	11.0
551.665222	11.0
552.41803	11.0
674.933411	11.0
699.637085	11.0
701.765625	11.0
797.792236	11.0
846.111694	11.0
860.683655	11.0
894.141418	11.0
992.277832	11.0
1125.607666	11.0
1202.918091	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217158
PEPMASS=437.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217158
SCANS=5675
93.069656	55.06287
171.042068	299.391541
182.023865	100.9832
199.078461	74.749969
278.079102	303.09729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217159
PEPMASS=415.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nafcillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2cc1
INCHI=InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)
INCHIAUX=GPXLMGHLHQJAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217159
SCANS=5676
43.019852	44.927479
53.038845	59.635677
99.044823	42.145809
114.037186	64.77713
115.054482	1079.445068
115.063492	32.689526
117.070816	55.493702
123.08046	18.616152
123.116562	20.704601
127.054047	52.672127
141.069473	88.64875
143.049408	906.895752
145.06488	50.897858
154.07399	29.788155
157.065292	121.097198
157.88179	16.207579
160.041977	105.025879
169.052597	52.022198
169.064957	72.66732
171.044022	6705.530762
171.05864	33.226704
171.079361	101.75042
172.044327	48.353512
181.064011	760.197998
199.075226	5353.568359
199.095825	60.779831
205.074554	22.989725
210.08046	108.369278
210.091873	46.62904
211.091705	48.416203
227.055328	55.351353
228.063873	97.665695
239.118134	383.267639
256.09671	863.54126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217160
PEPMASS=587.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217160
SCANS=5677
135.043839	46.814384
135.05658	10.626632
243.109268	23.676641
285.085632	58.93977
325.188721	1187.307983
325.203979	17.238356
326.184052	40.703907
343.200592	27.848078
368.193512	118.221367
369.187561	15.963662
587.285461	304.507294
588.278442	24.788883
589.297485	20.448521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217161
PEPMASS=565.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP 777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
INCHIAUX=ZSDCIRYNTCVTMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217161
SCANS=5678
27.096031	21.880121
41.04092	31.525703
42.034176	30.907875
43.054703	26.830778
44.050304	67.87545
55.018982	52.386497
55.05471	267.872437
56.049858	605.415283
58.06538	39.799999
65.039291	44.640736
69.993065	143.189117
70.065781	126.23687
71.024734	19.823954
71.085449	121.840469
77.038513	238.610092
79.055008	231.982285
81.069901	582.805664
83.073975	63.160473
83.085701	142.22847
84.08152	27.078491
87.019287	125.036362
91.054016	243.654724
93.034081	102.126457
98.059898	86.334694
98.074112	39.109055
98.096619	8333.753906
98.10659	70.153214
98.112816	63.687042
98.691551	18.982393
99.018776	787.117859
99.025398	16.63228
99.058342	35.559162
99.078018	19.34696
99.0923	217.233307
99.115463	31.295858
101.10762	324.881622
105.033363	48.378212
105.068375	57.040836
107.051994	58.477364
108.070473	18.30114
108.08223	46.628532
109.065552	198.927444
110.070267	39.465729
111.044502	14.760117
117.070007	28.148779
119.085907	1048.910767
121.028458	8578.987305
121.037323	160.925079
121.041588	62.277073
122.036942	29.190067
122.042168	26.823881
124.075478	519.817627
126.084267	28.455013
126.091362	2336.88623
126.106918	37.2803
129.069778	60.558529
132.058121	17.201368
134.928238	24.932339
134.985306	16.296165
135.000443	32.659634
135.011917	32.046303
135.022415	38.919598
135.032181	77.769768
135.035461	23.319258
135.044189	47647.605469
135.057205	409.484711
135.063416	19.899588
135.151276	19.458275
135.839676	15.119971
135.852463	18.695059
135.894287	15.430528
136.015198	26.606085
136.055618	83.833679
136.062683	20.209871
136.153625	21.385721
141.065979	378.462067
141.101151	51.854046
145.063705	24.729166
147.080368	3726.231201
147.092163	46.282032
148.089737	22.229267
149.061401	44.334152
152.141205	20.506144
164.066895	35.826508
169.097015	3720.280762
169.10704	39.454586
170.092499	20.764853
176.926773	15.449811
177.0755	20.972963
177.090881	13535.134766
177.106583	88.593544
177.112946	30.330151
178.082687	19.120363
180.137039	30.738417
203.106552	5957.729004
203.115189	19.407154
203.125	20.441063
204.117493	42.234295
221.127518	194.969971
221.131836	59.118927
222.128479	111.752747
222.134155	22.638138
223.143448	146.96907
224.15239	22.530067
246.111404	55.934456
247.106033	21.959454
289.11795	645.742737
289.128723	31.758387
290.126404	42.073273
303.208588	521.861145
303.219391	15.214625
345.183044	53.671551
346.184814	20.887712
347.214294	22.329744
389.212982	139.568787
389.219147	419.435974
390.21109	29.900787
390.26828	18.63133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217162
PEPMASS=405.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunarizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2
INCHIAUX=SMANXXCATUTDDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217162
SCANS=5679
41.0658	14.558533
91.053719	206.69162
115.054329	485.37973
117.070152	2034.155396
133.04483	85.002365
135.472931	39.482048
164.04483	50.453598
170.052078	209.642273
177.049286	30.763868
183.060333	16426.435547
183.075958	177.794922
183.650742	21.921282
184.009705	18.106916
184.041397	12.496389
184.082611	32.585876
184.194153	14.16539
184.540207	28.449202
184.619995	10.079413
188.042953	226.602844
201.050858	3347.075439
201.141403	59.877937
202.926926	25.267717
203.052628	112.374458
203.066589	64661.34375
203.083984	821.375549
203.230164	15.397913
203.481018	63.149265
203.490005	44.752949
203.927933	43.234093
204.163742	19.422602
204.17688	19.512537
204.195114	18.7038
204.358414	10.506552
204.382446	29.977154
204.665558	10.315311
204.758682	13.388266
205.13269	22.390598
211.066956	46.995815
385.201202	66.945969
386.213409	92.965187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217163
PEPMASS=426.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nafoxidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)=C(c1ccccc1)CC2
INCHI=InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
INCHIAUX=JEYWNNAZDLFBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217163
SCANS=5680
21.591978	116.144463
39.02457	384.123474
41.039322	909.951782
42.034359	1306.005493
43.054634	160.813797
44.050014	4044.392334
53.039024	681.112366
55.054714	11205.327148
55.063183	176.341904
56.049816	46533.816406
56.267441	163.239166
57.047123	105.601929
58.065647	710.224731
68.049652	318.345093
68.054359	131.425354
69.057793	260.13324
69.070259	8988.634766
70.06517	48544.199219
70.070259	307.677673
70.075226	693.458313
71.062904	277.465485
71.083542	367.292145
72.080811	3533.462646
77.039589	223.569824
79.05394	159.890854
81.069572	588.117188
83.074387	131.955063
84.080719	11372.041992
91.054245	3141.92041
96.080803	4105.070801
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98.096939	195006.09375
98.108429	4131.846191
98.384346	540.894043
98.390625	498.341888
99.093597	689.145508
103.055847	109.475121
105.069992	580.054565
105.078773	176.656509
106.072731	132.117172
107.048958	847.295349
114.092041	128.410904
115.055473	308.422577
117.069115	104.303375
119.048958	147.484756
121.064125	1398.533447
129.06987	249.467102
133.064835	3869.189209
135.080261	303.499207
145.063965	232.744766
147.080872	1157.476685
165.072495	298.794525
166.07515	230.577728
178.077148	180.731934
183.079178	260.308197
191.088989	173.669342
192.091125	259.486328
194.072098	215.777435
203.084824	269.123596
204.0923	318.529816
205.063141	179.963074
206.069443	115.176567
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208.078766	115.629211
209.096375	2368.046143
219.079819	328.470306
220.087662	757.90686
221.09613	935.321045
222.067429	183.632416
222.100967	215.322647
223.110245	296.147644
225.090775	180.422165
226.093094	128.370789
233.09761	209.035309
234.101868	381.370789
235.112076	2040.902466
237.091232	5925.956543
245.09346	287.836273
247.111359	511.386841
249.092682	239.638855
250.097748	172.459076
251.107666	926.436584
252.11319	194.69342
253.096985	194.736755
262.100159	639.980713
263.106537	515.198364
264.114258	2532.466797
271.112213	121.313004
277.121918	754.225098
278.108948	163.134827
295.113983	324.860352
297.127167	288.923218
298.129944	279.148376
299.140411	249.32103
300.110748	120.208672
300.145264	144.39325
308.117065	140.261627
309.127808	146.072235
310.131805	143.08989
311.143921	1315.353638
311.154907	105.487953
312.113281	633.800598
322.135315	286.587158
323.142975	103.629211
324.152191	175.086685
325.124756	152.635193
326.132355	494.429565
327.138519	1628.111572
327.177582	153.979141
328.145569	12217.552734
338.161591	154.510422
340.14624	928.347473
341.150299	163.221512
355.16983	3806.688721
411.21994	565.743958
426.242798	51485.472656
426.267151	567.98877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217164
PEPMASS=408.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=165537-74-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)
INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217164
SCANS=5681
79.055038	92.538498
91.053932	99.799805
110.999817	139.662201
129.070358	526.310669
129.081146	48.523594
141.06958	442.165436
141.081116	21.9846
142.077301	3150.542969
142.091232	36.892696
142.374069	20.830601
155.08522	3997.775391
157.100906	17886.607422
157.111252	413.458527
165.07016	150.030304
166.077255	520.608032
171.116531	1298.27063
174.96022	221.032776
181.100876	4899.190918
199.111603	4705.864746
217.121887	583.661194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217165
PEPMASS=430.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=165537-74-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c2c(cc1)CC(NS(=O)(=O)c1ccc(Cl)cc1)CC2
INCHI=InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)
INCHIAUX=HWEOXFSBSQIWSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217165
SCANS=5682
38.632294	11.0
73.786293	20.0
78.411194	11.0
91.053932	94.0
93.068703	95.0
94.004387	11.0
111.043831	30.0
121.101006	94.0
124.120033	118.0
128.773514	11.0
135.079712	110.0
135.087021	85.0
165.090881	96.0
177.128159	106.0
179.289795	11.0
190.080215	11.0
200.856384	11.0
205.123596	116.0
249.793457	11.0
276.205933	88.0
306.563385	11.0
310.956909	11.0
333.875458	67.0
348.355286	11.0
360.036469	12.0
381.825378	11.0
429.224792	57.0
430.082031	730.017395
431.698029	11.0
432.063599	38.0
432.079468	214.0
432.112579	119.0
433.305054	22.0
434.836456	11.0
480.174194	11.0
483.91214	11.0
486.721649	11.0
559.899963	11.0
579.25592	12.0
763.287354	11.0
814.308411	12.0
907.529053	11.0
979.554382	11.0
983.352905	11.0
995.050293	11.0
1008.930969	11.0
1024.737061	11.0
1058.331787	11.0
1061.420166	20.0
1082.193237	11.0
1105.296997	11.0
1114.736938	11.0
1223.465332	11.0
1266.489868	11.0
1275.202026	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217166
PEPMASS=462.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(OCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2F)n1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(32)33-2)14-23(27-19)34-15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-28-30-31-29-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,28,29,30,31)
INCHIAUX=YUPBUACRQOVYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217166
SCANS=5683
55.053722	86.591415
67.040489	90.091858
69.07074	32.211636
77.038704	1773.117065
83.031715	23.428341
91.053932	37.773556
93.069893	182.597794
95.027634	111.679543
97.044296	943.873535
98.039909	1613.316406
102.034004	184.221588
105.069916	437.277222
106.065826	591.285828
107.08567	115.085136
115.053139	123.613205
117.067444	121.709328
118.059341	33.784153
119.085258	12.866864
119.822319	30.33778
122.039581	245.831741
123.033638	29.365253
123.07972	210.472366
127.054047	88.716141
129.044952	1431.348633
130.038971	159.662125
130.069077	175.346161
132.080505	1619.106567
132.091446	94.740868
133.065018	56.585121
140.052032	192.044418
145.050919	90.792511
150.053085	292.820709
150.092957	137.019104
151.054596	3572.163086
151.061813	85.301041
155.068954	31.137867
158.038513	174.127121
159.058975	125.547096
160.075241	322.631653
165.058594	84.291206
167.056183	299.64209
167.07605	75.873268
169.045059	257.444183
170.050705	1101.385254
171.06044	1996.68335
176.050705	153.397705
176.062851	795.296204
177.057541	1350.523193
178.064545	4638.489258
179.060623	698.293762
180.080444	210.118393
181.044174	464.212189
183.060028	698.461792
184.054398	370.586731
188.048538	85.660645
192.068039	664.610046
192.102493	242.350281
195.062164	134.453171
196.055267	1415.058105
196.068054	5249.018555
197.07663	742.989563
198.070877	10699.213867
198.078568	189.846329
198.650879	12.151755
199.165085	47.2248
204.057922	71.861191
204.067276	147.948822
204.97612	38.486988
205.075821	22439.482422
205.087677	151.794434
206.068756	290.484375
206.098129	60.799091
207.137634	13.871606
208.055527	3497.174072
210.05751	1971.658936
210.071899	238.536499
210.111908	25760.246094
211.006943	41.433689
211.363007	21.244768
211.490891	19.296265
211.509171	17.317139
213.12027	17.723032
223.05603	89.119232
223.06604	1406.114624
224.074005	3121.808594
224.964798	48.931545
225.082458	62920.929688
225.100845	946.229248
225.11615	16.247086
225.832535	38.307762
225.915237	25.624306
226.199875	29.947472
226.267029	31.070499
226.92868	18.502989
249.185272	20.742332
253.088135	5778.78125
369.010803	82.26722
403.281372	45.795681
404.285645	15.62749
461.326752	19.660805
463.273743	28.725079
463.300049	96.731834
463.333618	18.691732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217167
PEPMASS=483.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-52012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)
INCHIAUX=VUUBSMRWDWDDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217167
SCANS=5684
44.04969	165.47377
70.030403	136.700272
88.03936	321.519348
120.080284	716.216614
134.977203	45.079578
166.086563	371.763458
203.117691	206.385468
220.145813	137.899002
246.158646	152.018585
318.147186	223.085022
336.156525	334.881165
483.225037	285.663605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217168
PEPMASS=314.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nc-1300-b [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc2nc([S+]([O-])Cc3ccccc3N(C)C)[nH]c2c1
INCHI=InChI=1S/C17H19N3OS/c1-12-8-9-14-15(10-12)19-17(18-14)22(21)11-13-6-4-5-7-16(13)20(2)3/h4-10H,11H2,1-3H3,(H,18,19)
INCHIAUX=NEGXXYIOWVTFAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217168
SCANS=5685
79.053391	157.705978
91.054375	2655.387695
92.062508	221.005753
105.070671	281.129456
115.053421	108.704254
117.072647	111.870544
118.065063	3018.727539
120.081306	137.946487
134.096558	14809.010742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217169
PEPMASS=316.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=92206-54-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217169
SCANS=5686
39.023155	178.000183
41.039143	79.884933
43.018612	182.718277
43.05444	76.118599
44.050426	192.246887
44.979904	142.606628
53.038391	286.517609
55.018242	372.552612
65.037949	74.778214
67.054291	737.802307
67.060112	60.486507
69.03096	74.047409
72.080933	2839.139404
72.096519	23.831814
77.038437	2047.59668
79.054245	1489.253174
85.010887	171.322601
91.054352	12626.432617
91.065186	115.424988
92.053482	11.442364
93.06871	99.93338
95.049171	297.013794
99.023598	70.917389
103.054604	382.928009
104.062393	511.639954
106.652962	52.233704
107.049118	14827.616211
107.944603	11.330472
109.010841	139.213608
111.026375	8860.402344
111.033859	218.823685
113.022873	39.259884
115.054214	83.868752
117.069664	1567.971802
119.049004	174.135071
119.052963	103.171402
119.074478	39.615028
119.085266	9003.883789
119.096428	64.305122
119.101906	44.930611
127.052734	690.221436
127.058922	80.128479
128.062469	1365.935303
131.048416	704.817017
132.056763	7162.949707
132.065506	49.597137
133.072327	69.004578
145.064804	1255.466797
147.080276	31710.408203
147.093536	48.848316
147.099655	28.014267
147.431259	29.079229
147.854309	22.057863
155.061111	172.309784
157.076416	67.462547
168.082458	24.84379
170.099625	897.623718
170.110596	52.311653
218.155289	765.062683
274.122803	57.009544
316.173828	1127.553711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217170
PEPMASS=474.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylnarceine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC
INCHI=InChI=1S/C25H31NO8/c1-7-32-25(28)21-16(8-9-19(29-4)23(21)31-6)18(27)13-17-15(10-11-26(2)3)12-20-24(22(17)30-5)34-14-33-20/h8-9,12H,7,10-11,13-14H2,1-6H3
INCHIAUX=MKJDRNNCXMLCPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217170
SCANS=5687
42.034355	71.256653
58.065182	6302.298828
58.074078	20.699625
77.038849	92.758575
105.070297	55.155399
132.054504	75.544762
133.067078	45.053547
138.075424	34.708908
165.054855	277.672943
189.055283	94.491188
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195.064529	19.336161
207.066956	116.393379
209.044495	303.300568
217.050079	64.900185
218.079239	122.585297
232.09581	29.71722
233.103729	554.397156
293.079041	43.807758
299.091827	51.063648
302.060181	36.728931
307.094727	281.282806
307.100891	21.662647
308.109772	115.81691
312.102173	60.309639
319.062531	78.929413
321.073456	30.43335
322.085297	50.154461
323.090759	105.564613
324.093109	23.874382
324.09967	444.633514
327.121002	180.707855
332.069244	27.792881
333.078979	34.282581
334.085266	241.958801
335.057831	44.526531
337.070404	87.124969
337.081116	18.031765
337.107849	271.407837
339.123718	327.359558
349.110107	74.247803
350.078186	779.638855
351.079132	82.01329
355.116913	854.370544
365.102325	2139.178467
365.12384	31.293995
366.135834	60.125565
368.086182	82.184891
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383.096527	12.708185
383.11261	1917.843872
410.16095	96.578049
428.169739	890.471924
428.177307	125.128807
456.207428	43.896862
474.213135	1070.078857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217171
PEPMASS=287.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Salicylazobenzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(N=Nc2cc(C(=O)O)c(O)cc2)cc1
INCHI=InChI=1S/C14H10N2O5/c17-12-6-5-10(7-11(12)14(20)21)16-15-9-3-1-8(2-4-9)13(18)19/h1-7,17H,(H,18,19)(H,20,21)
INCHIAUX=JNVGBRQYZHTBTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217171
SCANS=5688
64.030907	248.476608
65.033089	90.35318
65.038818	1147.509644
75.022247	83.476662
80.012527	29.606701
91.017799	119.111
92.024788	122.217773
115.054413	146.200455
116.048462	49.820019
121.028099	371.818756
139.054169	39.411724
140.062393	58.323647
149.032806	78.993996
169.076462	125.980606
170.057129	37.641552
185.060806	96.367798
195.054886	34.977245
197.071732	109.053658
199.05072	85.144279
213.065399	88.924423
225.064682	55.338066
241.061646	438.79541
269.055573	558.301697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217172
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dacinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
INCHI=InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)
INCHIAUX=BWDQBBCUWLSASG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217172
SCANS=5689
77.038071	219.354004
91.054214	680.393066
102.046524	125.163597
103.054054	1016.429382
115.054382	1172.779419
116.048409	108.42881
116.061813	1487.657471
117.055771	200.188507
127.055115	124.966286
129.053574	54.880512
130.064758	666.168213
131.047745	255.745972
143.048721	77.474709
143.071915	355.341827
144.056564	3324.686768
144.080887	6462.333496
144.091721	122.636314
144.922638	33.061218
156.081223	150.232849
158.059113	1151.366699
176.070694	5095.061035
249.124329	315.973785
286.106903	47.971546
301.134979	86.411156
319.14386	104.507973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217173
PEPMASS=362.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111466-41-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O
INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217173
SCANS=5690
23.066765	11.0
42.699867	11.0
43.815464	11.0
59.957695	11.0
65.752457	90.0
199.732849	11.0
282.847809	11.0
339.588715	11.0
362.186005	369.0
887.305664	11.0
947.368164	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217174
PEPMASS=340.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111466-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O
INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217174
SCANS=5691
42.034607	234.28038
44.050274	253.687134
56.049271	316.362152
82.064796	98.921646
84.081215	48.212551
98.060196	135.992996
115.053406	81.105034
128.061478	240.866684
131.048355	214.2724
141.101456	645.544556
141.111313	55.072075
143.085861	164.446594
157.064606	209.627869
171.080048	372.743378
200.106613	1174.737549
253.143509	91.251976
283.138428	58.595303
340.206604	49.234646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217175
PEPMASS=479.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlortetracycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
INCHI=InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)
INCHIAUX=DHPRQBPJLMKORJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217175
SCANS=5692
46.06477	48.690586
58.065247	80.747238
86.060516	175.159714
98.059799	883.36377
126.055168	244.627762
152.03392	51.306438
154.050491	546.492126
194.044067	47.989658
301.026917	50.692646
303.042511	130.804886
331.034088	121.365181
355.024628	38.79232
356.009003	28.308958
357.035583	32.829956
371.030457	382.714569
384.034424	56.368454
398.080383	28.742006
399.017914	33.606628
426.076111	136.419022
444.08548	1289.036377
446.083008	310.172729
462.097046	378.935699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217176
PEPMASS=265.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vorinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO
INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217176
SCANS=5693
51.023308	93.444313
55.01746	61.395061
55.054852	513.072937
67.053276	82.354599
69.069885	200.125443
77.038849	754.4021
84.089508	46.694298
92.04982	396.636658
93.072701	115.53698
94.064713	769.627441
97.064659	54.98624
103.053391	55.748749
106.063347	69.86689
120.044022	182.214661
139.074539	57.686733
139.078735	59.006393
204.137253	72.103104
232.13237	127.102913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217177
PEPMASS=371.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C=NN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1
INCHI=InChI=1S/C24H26N4/c1-20-9-8-14-23(26-20)19-25-28-17-15-27(16-18-28)24(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-14,19,24H,15-18H2,1H3
INCHIAUX=UZDGLRYWBSKLQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217177
SCANS=5694
151.058105	25.222128
152.061554	262.29895
165.068954	251.296432
167.08519	1746.20166
167.092804	58.755917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217178
PEPMASS=359.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217178
SCANS=5695
43.017963	626.857971
49.025661	35.871429
53.039223	57.136459
55.05545	103.831444
57.033924	144.917084
65.038666	51.994713
67.054054	333.780823
69.069336	105.154404
71.048058	45.761265
77.037788	247.99176
77.045807	93.154488
79.054306	457.848969
81.070602	441.197388
81.077049	31.759869
83.049614	296.934326
91.054527	978.265869
93.069489	600.084656
93.07505	102.233963
95.049088	222.234879
95.057625	75.913521
95.085136	597.706665
99.044052	134.562454
105.069542	645.77063
107.050278	122.602684
107.085861	827.578003
109.065285	265.436005
111.042397	30.387289
111.081284	122.118668
115.054428	252.758087
117.070427	468.777863
117.081009	46.492321
119.084953	470.846619
121.064583	988.22113
123.0812	224.372986
127.054649	47.233578
128.062134	150.49556
129.068558	281.88855
131.08725	199.122894
133.065994	131.297867
135.078842	378.711487
141.067749	259.62677
144.056885	230.915176
145.064301	759.735352
145.101791	77.625984
147.080185	1718.829712
154.077591	48.050976
155.086197	142.342361
157.067398	55.715199
158.071579	169.60965
159.079819	1004.415771
159.10257	58.796047
161.095291	390.860016
169.064835	62.695137
169.10257	79.598679
171.080597	1259.329102
173.095505	484.159119
179.077316	61.606785
179.086609	87.95858
181.063538	35.223042
181.087418	48.852585
182.070419	115.904793
183.081589	261.398804
185.093918	224.978851
186.108063	108.476242
187.074783	75.967651
187.112518	437.986969
189.092026	233.125519
193.103775	40.227295
195.081299	192.771225
197.096146	645.803589
199.112732	327.259399
205.102829	71.243668
207.079193	50.388824
208.087402	206.808411
209.096069	410.332245
209.132721	49.274555
211.110733	263.153687
213.090256	144.970566
213.128052	196.132156
216.090149	38.718109
219.11528	87.022476
221.094955	130.938766
222.10347	314.143311
223.111511	591.342896
225.129517	263.78537
227.105865	72.655647
227.145538	201.243591
234.10495	117.699059
235.115204	205.148819
237.12735	1086.041748
237.136658	136.846008
239.107803	106.502983
240.149841	12.33792
245.13002	30.648434
246.10408	30.414532
248.118698	207.409103
249.126694	398.170532
251.1436	243.452301
253.124512	166.538574
253.159164	225.353546
255.137482	365.044312
259.111572	30.692373
261.128265	192.952087
263.142609	430.483887
265.159576	399.069031
267.137878	146.980103
275.147308	62.043995
277.156555	204.387985
278.128906	46.79118
281.152252	161.326614
287.140442	79.769043
292.146515	144.814163
295.172943	79.991508
305.151184	85.753838
323.162048	103.929893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217179
PEPMASS=465.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asulacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12
INCHI=InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)
INCHIAUX=TWHSQQYCDVSBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217179
SCANS=5696
123.067162	65.245598
156.079758	55.895233
158.071304	97.552513
185.082657	178.83667
192.082062	143.824188
205.087952	82.186005
206.095322	94.290031
219.067108	240.168121
232.101166	70.91301
250.110931	423.003265
269.109741	39.470596
284.1185	82.760406
285.104828	140.271851
295.108734	89.248192
296.119049	451.845886
312.113281	84.716682
323.101776	84.650269
324.104004	34.711235
324.113831	92.871109
325.098755	90.99865
326.117493	145.335617
326.129364	744.024963
326.145203	59.832695
327.113647	22.084848
327.137085	12054.765625
327.159088	37.098415
327.166473	50.806282
327.191315	20.761618
328.124725	83.286888
328.161407	54.352036
329.15448	93.994164
329.61322	17.05538
338.107697	26.367582
339.112427	352.202393
340.108917	1329.171021
340.121246	109.624458
340.140015	22.471495
353.112518	31.979292
353.130981	64.950043
353.140259	290.178772
354.125305	844.013794
354.136658	51.009331
355.131836	4846.043945
355.147461	93.541237
368.163605	1113.012939
371.153442	287.999512
371.192444	45.274891
385.165009	78.295204
386.174255	18936.3125
386.192291	47.138443
386.196716	104.740898
386.216827	17.795773
387.133484	19.383595
387.213928	30.61799
387.708374	10.168541
389.28952	18.421227
406.122467	221.889786
433.929901	22.288126
434.117371	17163.828125
434.145569	48.842155
434.161316	11.149766
435.145996	84.094017
435.183411	36.084049
435.242065	17.914715
435.501831	11.511636
435.535767	18.817381
435.757507	10.079968
435.861572	19.615488
436.110046	30.992338
436.117432	688.786682
447.149994	824.481262
448.136505	28.44762
448.159027	20.023573
465.139832	88.27964
465.160156	6854.213867
465.180389	75.252571
466.187012	54.827732
466.20343	95.452515
467.147858	29.86414
467.153015	85.190147
467.505524	18.59701
467.68988	10.978242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217180
PEPMASS=501.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azamulin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)
INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217180
SCANS=5697
122.406898	11.0
232.093399	11.0
330.949982	11.0
377.584686	11.0
426.357605	11.0
430.805573	11.0
509.087646	11.0
528.056946	11.0
545.830994	11.0
572.194336	11.0
717.235779	11.0
849.302368	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217181
PEPMASS=479.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)
INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217181
SCANS=5698
43.017582	55.755375
43.0294	299.395538
53.039806	70.671036
55.054794	563.895813
55.062027	38.631298
57.034142	40.833519
57.069786	473.220184
67.055077	252.405457
69.070038	565.376953
70.040016	1315.837524
71.049782	115.177429
71.086136	97.0746
73.0644	77.228065
77.040123	33.032139
79.054153	135.445175
81.070038	525.236389
83.048584	151.733276
83.085709	421.003021
85.028282	56.978676
85.050102	102.303337
85.064095	77.089745
91.053467	126.322914
93.070023	456.194244
95.050491	109.314392
95.084877	609.049683
95.098167	16.311359
97.06356	136.646866
97.101295	332.652435
98.034393	79.459099
101.016678	32.03437
105.070343	611.251404
107.050934	40.074379
107.085289	786.482971
109.065086	178.95372
109.101715	614.056702
111.080276	161.28392
111.995735	69.270454
113.0952	43.517147
115.003525	34.075474
115.007767	48.059479
116.013771	113.319786
119.051292	18.599907
119.085388	874.856567
121.063705	112.093758
121.10128	774.214966
123.079216	77.475838
123.115746	353.199036
125.095604	19.821619
129.022736	14919.635742
129.03244	117.010475
129.038483	68.791611
129.070496	24.566263
130.021362	342.544861
131.085602	235.573776
133.100571	652.512451
135.080353	136.30069
135.116287	150.806198
135.13092	64.815041
137.097824	87.287201
137.132812	46.594433
143.086563	131.39238
145.100494	226.847382
147.03241	62.180904
147.079605	96.424934
147.117126	572.930908
149.096024	302.338654
149.13295	128.766617
151.1483	102.783279
157.017639	6426.231445
157.026886	55.728046
157.101028	202.129181
157.73735	19.110228
159.012589	70.530792
159.115738	561.451904
161.096878	227.08374
161.132523	335.509705
163.112411	721.727539
163.147964	126.694878
171.115952	41.352623
173.13237	130.218445
175.02858	6670.949707
175.046814	89.474472
175.110794	92.846397
175.149521	226.283218
177.025116	88.476212
177.127563	395.6427
177.163483	76.209183
179.143768	36.55653
185.132401	70.768127
187.146454	144.60083
189.126343	98.574028
189.160248	93.733482
191.144333	66.061821
193.156754	50.132072
199.147263	244.147186
201.163712	130.842331
205.158356	253.644135
205.192886	37.840775
207.135681	47.698891
213.163361	122.916412
215.180008	96.32077
217.158035	288.415253
219.176727	31.574364
221.152451	46.31427
221.18808	43.703259
228.191666	52.159897
229.194946	246.393768
231.176682	69.520416
231.208298	15.28972
232.173447	53.957626
233.190445	37.819111
235.167801	70.907219
241.195068	110.184158
241.204636	19.368208
243.212631	113.986649
247.207474	156.314728
249.21907	27.266872
259.207672	23.806358
259.243256	132.683319
269.218597	30.965694
269.225189	485.49527
269.233582	20.725567
287.225616	24.297489
287.237305	427.948822
305.249664	54.808529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217182
PEPMASS=540.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palonidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3
INCHIAUX=MUNSLZPCNUVWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217182
SCANS=5699
39.02327	23.12785
41.038853	49.929775
44.04987	230.209122
65.038811	282.051666
67.017822	2458.040771
67.02832	12.366744
69.070068	152.724213
74.201454	22.597597
86.095337	117.983917
91.036819	18.733704
91.043915	97.224297
91.054344	22222.65625
91.065689	188.948242
91.070389	22.140442
91.671608	13.706482
91.704895	19.847528
91.833809	10.365456
91.842407	13.768033
98.096901	1225.360596
100.112717	457.742279
100.60202	12.536832
116.107285	793.983459
120.046127	17.680456
122.096237	237.501266
134.096176	1780.512573
140.069077	49.304607
154.065613	231.899246
165.077972	129.428528
186.064438	29.364954
186.072067	48.048115
190.158569	2493.579834
190.174088	41.443974
194.025482	53.246315
199.077377	73.580345
201.094711	41.390862
208.169647	13516.373047
208.181168	37.422607
208.186859	63.494022
208.200699	14.071174
208.301056	11.850115
209.16571	35.993584
209.18721	40.495365
214.063919	78.061485
226.066513	89.879166
227.070847	57.898914
228.083893	30.826477
229.089371	104.677208
232.04364	29.209986
235.05748	34.876667
244.067261	18.560328
244.077606	74.104286
245.076187	63.568108
255.09375	38.006142
257.070343	19.768303
257.074371	28.237089
267.088593	27.386812
273.069305	56.108662
274.07428	45.855186
275.085358	26.448412
276.083771	11.246188
285.082001	98.795746
287.089539	151.095474
287.096039	743.846069
288.092926	82.877045
301.058075	78.270966
301.061981	44.5131
305.09317	55.623489
316.088837	23.777607
319.071594	109.125595
332.759827	11.437044
332.844177	26.16186
332.986023	23.121405
333.070557	33.453175
333.088196	33826.917969
333.112366	141.554993
333.598175	23.671865
333.766327	16.47361
334.082153	37.0755
334.102417	26.208984
334.17215	26.907974
334.225098	19.624281
334.356659	10.196697
334.386566	19.346485
334.631226	32.796352
334.693481	25.271696
334.921356	17.985834
334.978027	18.290462
335.63501	15.467977
335.973328	11.984001
349.081329	27.572651
349.086395	95.713173
350.086853	30.948412
387.133698	69.003204
419.162048	410.636292
419.184021	19.172279
540.247192	90.777397
540.254517	71.103523
541.257935	67.406448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217183
PEPMASS=377.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUOCORTOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3
INCHIAUX=GAKMQHDJQHZUTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217183
SCANS=5700
43.018185	830.837158
43.056232	55.942848
45.032223	25.941938
55.017651	50.718277
55.05402	262.211884
55.059792	45.386997
59.049725	73.130943
67.054039	134.869293
69.034439	36.906025
69.070137	38.359509
79.054657	295.196045
81.069038	183.696213
91.054306	597.379089
91.061859	107.278084
93.070297	501.165009
95.047318	93.971291
95.085663	371.15387
105.069824	699.580078
107.049988	156.109772
107.08551	719.323914
109.065308	182.410431
109.102028	64.363777
115.053841	157.683609
117.069221	374.834015
117.07502	23.542385
119.08551	641.315125
121.064774	1292.864258
121.102585	38.257351
123.080307	220.925064
125.059479	174.172272
128.062042	76.227531
129.069702	119.447418
133.064133	89.523613
133.100174	198.873062
135.080322	2408.106689
137.096878	141.477875
141.071335	88.108795
145.064468	127.560043
145.103424	138.519501
146.071365	128.056564
149.096741	181.150238
155.084763	59.744644
157.100464	80.997963
158.072052	97.034065
159.079712	147.591797
161.058365	53.508221
161.095718	906.828186
161.132126	80.98777
163.112915	77.633308
165.070053	93.153
169.101303	75.809982
171.080002	96.902611
171.116196	41.246552
173.095367	285.635101
175.110977	93.865738
177.092346	80.286613
179.084671	74.568184
183.116852	25.48089
185.09552	221.860504
187.110489	125.452415
189.128235	219.093414
191.123077	41.628864
193.101547	80.398369
196.08606	46.06345
197.094711	76.007858
197.129913	25.208385
199.109619	69.976013
201.089966	78.343109
203.107559	36.462852
209.095261	121.392143
209.132278	83.134888
211.101608	26.117962
211.10997	193.345459
213.089386	38.093403
213.128891	91.32859
216.094131	42.548771
219.114838	56.695805
222.102661	124.93943
225.126785	242.508224
229.101776	44.620426
229.122284	128.801102
236.12027	109.967972
237.128326	409.304352
238.144379	35.815506
241.15773	99.481598
247.112167	20.800421
249.126831	121.59552
251.143051	423.717804
252.142441	52.391693
253.158173	224.487244
255.138626	59.178581
259.112762	63.60862
261.126892	36.722603
261.164581	39.685532
263.143402	67.724899
267.135193	64.031151
275.145721	55.559746
277.152435	67.479729
277.158142	41.080231
278.160583	182.750763
279.135651	46.162254
279.14389	32.768291
279.174438	1179.607788
288.151276	76.578667
293.189789	142.494446
296.174438	57.20919
303.170013	54.509556
303.175659	173.209
306.161285	48.942493
321.186951	83.074074
339.192322	98.568634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217185
PEPMASS=350.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
INCHI=InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
INCHIAUX=PRMWGUBFXWROHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217185
SCANS=5702
51.023064	235.869415
65.038155	42.001129
77.038399	6044.989258
77.048523	85.882042
78.034431	449.197968
91.053619	129.093124
92.048065	190.447464
95.049194	298.327545
96.110374	14.206695
104.049721	3309.857178
104.055908	87.930107
104.060707	84.673126
104.979546	13.903094
105.043663	264.290619
116.049721	206.953094
117.057564	455.454865
128.048111	95.062767
140.049698	68.713783
165.068268	93.944504
167.072037	147.447784
191.070099	30.896208
191.078018	46.089386
192.075989	30.098541
192.081985	256.181427
194.084366	46.836468
194.095306	50.10601
206.085159	45.448994
207.092392	223.866898
217.07692	56.993767
217.08876	18.4027
218.084122	207.573608
219.091476	4843.201172
229.079681	51.745296
244.101242	61.296253
247.086395	7425.333008
247.102341	20.149195
248.476822	18.103897
249.109512	15.325502
256.0867	313.812317
257.070038	57.433147
258.076965	42.470448
274.096832	47.935574
305.109741	39.186302
306.114594	50.162167
322.133728	1063.797974
323.118256	123.815826
332.11911	75.231651
350.114471	45.10178
350.129486	13729.408203
350.144135	29.353214
350.154999	32.874031
351.11142	15.182612
351.116882	91.677368
351.160126	22.109735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217187
PEPMASS=395.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217187
SCANS=5704
65.038811	654.812073
91.029327	31.952206
91.054184	26481.570312
91.064224	300.483246
91.228745	21.642097
91.390816	23.682766
91.917732	10.727691
92.01284	17.509155
92.203407	23.430107
105.072052	49.592274
149.05925	30.564318
205.085556	23.558138
217.08934	78.063347
231.086899	64.486633
232.11026	133.516418
233.083221	47.627052
234.091904	82.068306
234.128601	202.882935
244.110611	56.952721
246.088882	21.494335
248.106583	94.141479
249.113373	180.630539
260.107452	22.376381
262.122131	1062.791748
262.154846	62.333462
266.15567	27.521282
277.110565	276.80127
290.117554	216.899963
292.124512	28.816475
292.132324	74.749962
293.103333	71.320526
294.14035	41.142849
294.149109	250.710449
306.149414	126.408066
322.143524	4968.84375
324.158112	29.475559
324.854462	22.782623
350.138489	4775.633301
350.152802	214.283524
350.161255	72.850883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217188
PEPMASS=433.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217188
SCANS=5705
38.963638	437.665924
38.967926	27.179811
107.085411	27.883587
108.052444	45.917149
116.062004	22.335554
119.050491	33.789825
121.063927	70.299263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217189
PEPMASS=417.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217189
SCANS=5706
210.053146	96.471436
253.054901	36.94331
273.110931	65.627983
273.114929	114.788185
299.093506	121.366058
300.099091	763.777527
301.107025	2461.617676
315.071594	32.374733
315.112274	42.773144
326.093323	68.500763
326.103882	276.430908
340.093658	23.405294
343.103027	237.473801
343.117279	27.233473
343.86145	30.705906
344.112213	3070.10498
345.111053	81.956245
346.137634	202.976486
346.14798	51.148933
357.119934	31.726122
372.120056	412.4935
400.117157	62.248535
417.142334	1046.951294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217190
PEPMASS=449.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217190
SCANS=5707
43.009342	111.0
43.018093	253.0
45.034164	612.0
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53.037701	221.0
55.018833	199.0
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103.0401	328.0
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107.022034	47.0
107.049103	14416.0
107.061363	409.052887
107.855545	52.0
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115.054062	268.0
116.065384	120.0
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119.057655	297.0
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121.064301	4143.916016
122.063087	76.0
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128.05365	98.0
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131.047913	130.0
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138.061401	68.0
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184.051819	111.0
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199.070953	504.570435
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215.070587	429.30835
215.07637	131.691666
217.086197	912.0
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225.088516	84.0
227.105423	900.462524
227.119537	116.0
228.074417	84.0
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239.10495	184.0
241.082794	121.0
249.093521	347.0
251.103256	211.0
252.07608	92.0
256.089172	68.0
257.115662	58.0
262.093262	90.0
267.100586	110.0
269.114197	100.0
277.066498	138.0
281.118622	218.0
287.100525	86.0
291.082092	103.0
295.132202	309.0
301.451813	107.0
305.114197	159.0
310.100006	126.0
323.116669	65.0
323.125641	83.0
336.138885	88.0
337.127289	87.0
351.167328	95.0
370.014648	94.0
395.15274	114.0
400.025635	46.0
1204.712036	105.0
1229.296387	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217191
PEPMASS=471.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217191
SCANS=5708
85.028	69.576294
101.003166	25.939419
113.020851	168.783249
185.042801	84.662575
200.04306	91.514519
215.051819	34.948586
237.087738	103.096764
257.063751	514.524414
351.100433	42.294559
381.131317	101.444931
399.13739	164.807892
399.145416	243.623077
443.133911	171.110321
471.16272	6286.057617
472.08078	13.36414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217192
PEPMASS=588.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-826141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1
INCHI=InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3
INCHIAUX=QJLFNDIEDQOREP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217192
SCANS=5709
51.023407	166.221802
65.038666	76.830574
66.033775	336.63681
66.046028	78.121651
77.038689	3050.292725
78.033279	666.465454
79.05423	4758.95752
80.049103	151.952011
89.039085	128.15834
94.065796	80.169739
105.91642	42.493946
106.045082	63.058052
106.051666	45.280647
106.064827	100212.820312
106.077026	2098.012939
106.362381	215.317993
106.585106	30.759689
106.709625	14.47164
107.03582	13.336
107.041946	22.83654
107.163017	11.096401
107.227692	34.157707
107.411385	30.765709
107.417854	25.06513
122.060349	452.038513
122.951393	35.889332
122.980995	21.851059
122.998413	72.203018
123.02005	63.699936
123.025978	99.576973
123.04924	119.958359
123.05867	44.595139
123.067772	108904.773438
123.08123	2232.60791
123.171982	68.907333
123.388878	228.556946
123.395859	231.490326
123.772499	16.730612
123.802376	17.249733
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123.840691	48.014275
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123.888321	52.391876
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124.063889	361.681061
152.06041	200.411301
179.050583	125.831482
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207.044434	107.948219
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227.050095	6636.179688
243.062408	55.444153
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263.075897	83.443008
275.130096	94.710503
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325.047638	271.757385
345.054871	175.746048
346.043457	413.535034
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348.0578	245.723312
360.076843	129.446091
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413.041016	52.869553
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424.107513	171.61795
436.110168	67.360596
443.050354	182.20694
444.049652	60.756832
451.122803	188.086334
452.105957	266.497314
453.107452	49.993988
453.121704	47.666332
461.039886	33.362679
465.054077	6975.728516
470.118561	123.006119
471.120209	58.787823
480.104614	125.38205
500.105347	30.107407
500.110535	408.010162
520.113953	7325.791504
520.137024	175.552002
520.185181	30.775385
540.122925	67.821945
568.116272	1626.999146
568.144775	17.984304
587.613892	49.1367
587.953491	46.177212
588.03772	93.342415
588.07196	76.08168
588.090637	170.8125
588.122681	47395.238281
588.151855	473.444153
588.845215	31.172777
589.316956	10.005821
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589.729553	21.091784
589.843933	14.637234
589.881348	34.683559
589.911865	10.206754
590.91156	59.012161
656.977356	14.45314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217193
PEPMASS=422.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lcb-2853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc(CC2(CNS(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1
INCHI=InChI=1S/C21H24ClNO4S/c22-18-7-9-19(10-8-18)28(26,27)23-15-21(11-1-2-12-21)14-17-5-3-16(4-6-17)13-20(24)25/h3-10,23H,1-2,11-15H2,(H,24,25)
INCHIAUX=IKPIVPXMOXMBHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217193
SCANS=5710
33.426613	11.0
56.487469	11.0
79.054405	82.0
81.070999	113.0
96.083031	49.0
105.069519	477.0
107.048027	108.0
113.156601	11.0
117.069283	474.0
117.082832	27.0
122.111679	12.0
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143.085358	427.0
149.060165	623.0
157.098892	60.0
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185.133865	788.128601
185.148636	115.0
186.804291	17.0
189.479904	11.0
203.985931	76.0
278.689728	11.0
376.206482	80.0
500.280975	11.0
600.133301	11.0
635.799438	11.0
749.817383	11.0
793.034119	11.0
910.548584	11.0
1023.719116	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217194
PEPMASS=400.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epristeride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)
INCHIAUX=VAPSMQAHNAZRKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217194
SCANS=5711
41.03857	609.661072
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201.127441	394.029633
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211.111023	184.271301
213.126495	225.70694
213.163925	217.881317
215.140701	193.257462
217.121323	250.58226
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220.168915	187.431595
222.139221	212.705017
225.126419	443.106262
227.108521	176.213791
232.168442	200.62767
234.184967	796.29541
237.163559	358.647675
239.144562	243.122757
239.179413	261.05542
249.164841	228.610519
253.15567	165.837601
253.195877	309.732208
255.174515	1237.444214
263.17984	1564.582031
267.172699	303.689056
273.185425	2633.133789
281.189819	1836.302002
291.175781	888.523743
298.216888	1047.797852
308.200317	211.267273
309.185852	3122.832275
326.2117	1647.069214
327.196808	488.011749
344.221558	109984.078125
344.24469	2810.37085
344.771545	171.484589
400.285706	1545.289185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217195
PEPMASS=483.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-52012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)
INCHIAUX=VUUBSMRWDWDDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217195
SCANS=5712
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116.04319	188.0
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120.074387	1709.0
121.058426	37.0
130.02652	135.0
131.049591	15.0
133.069702	95.0
133.075134	106.0
133.218338	35.0
142.062073	71.0
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158.100479	191.0
158.107086	137.0
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166.089096	485.0
166.745026	23.0
172.072876	63.0
175.092773	295.0
182.064865	94.0
186.097214	283.0
186.113892	94.0
189.108536	91.0
201.0784	94.0
202.139893	113.0
203.123444	802.732544
220.148422	266.71817
221.069626	35.0
221.097504	99.0
221.130783	338.0
221.139679	123.0
222.123978	108.0
223.09404	24.0
223.112808	25.0
235.106705	70.0
235.116333	70.0
245.786911	11.0
246.078995	179.0
246.163132	305.0
247.194794	109.0
281.113403	94.0
292.113159	20.0
297.173584	61.0
301.11261	86.0
318.151978	413.0
330.702728	11.0
336.162872	363.196533
377.24884	121.0
465.218964	58.0
483.224457	112.099998
561.09021	11.0
592.189758	87.0
598.078613	11.0
640.34314	11.0
699.432739	11.0
709.805054	11.0
973.939697	11.0
1074.513428	11.0
1105.287476	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217196
PEPMASS=314.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nc-1300-b [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc2nc([S+]([O-])Cc3ccccc3N(C)C)[nH]c2c1
INCHI=InChI=1S/C17H19N3OS/c1-12-8-9-14-15(10-12)19-17(18-14)22(21)11-13-6-4-5-7-16(13)20(2)3/h4-10H,11H2,1-3H3,(H,18,19)
INCHIAUX=NEGXXYIOWVTFAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217196
SCANS=5713
24.519117	32.0
25.590651	33.0
44.047901	131.0
51.022564	98.0
59.27256	62.0
59.276188	20.0
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82.304367	11.0
91.055038	1611.0
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105.049965	13.0
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106.058327	106.0
114.126648	25.0
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118.039146	15.0
118.058029	1694.0
118.784393	11.0
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119.067429	1449.0
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119.989243	20.0
120.075287	84.0
131.071167	88.0
132.078064	213.0
133.383392	44.0
133.830093	43.0
133.937332	45.0
134.092712	8868.137695
134.111938	69.0
134.25206	39.0
134.423203	39.0
134.884415	33.0
134.96106	43.0
135.066925	73.0
135.103439	89.0
135.510956	36.0
135.76709	13.0
137.71434	58.0
140.579239	22.0
230.186646	11.0
255.663803	11.0
380.088287	11.0
426.587524	11.0
451.968903	11.0
473.671021	11.0
491.5	20.0
965.469177	11.0
965.762024	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217197
PEPMASS=316.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=92206-54-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217197
SCANS=5714
39.020592	174.822418
41.036304	215.552505
43.015671	153.264389
43.021381	23.94496
43.05209	141.416382
44.047756	114.940346
44.978241	177.273224
51.021442	52.660633
53.037998	44.987621
55.015915	213.303162
65.037285	57.392605
67.053123	668.863342
69.0327	50.73983
72.079948	3130.970215
77.037582	1327.71521
78.04586	246.389709
79.032806	45.474503
79.053238	984.496338
85.009766	73.331192
91.053947	10419.788086
91.064514	97.543625
91.79557	11.477012
93.068214	71.552017
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99.022232	51.42049
103.048607	605.168274
105.025642	59.103302
106.068031	63.187618
107.042496	12353.71582
107.050194	31.172447
107.055435	137.071014
107.799133	19.794397
107.810509	23.194288
107.834145	10.743635
107.917191	29.842106
111.019478	5792.937012
111.027405	29.774721
111.03334	156.559128
113.014679	149.904587
115.046982	143.529449
117.063751	1389.134155
119.041733	187.022247
119.078911	7017.708984
119.092453	20.581011
126.032608	27.358774
127.04908	427.473999
128.05658	1094.472412
129.075211	66.112839
131.044312	528.859985
132.044861	12.237353
132.052536	5167.792969
132.063477	109.63707
132.070786	24.539572
145.063507	862.246094
146.99585	17.902462
147.04509	56.698917
147.064865	17.907291
147.079437	27960.492188
147.094879	122.454231
147.120834	23.948143
147.342651	18.553251
147.903397	16.988213
148.168488	11.201839
149.475235	19.164007
155.062088	153.832428
170.103821	1023.836182
218.15918	497.374939
316.176666	811.238647
316.184998	68.483612
317.172394	80.854691
317.187164	32.744072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217198
PEPMASS=474.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylnarceine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC
INCHI=InChI=1S/C25H31NO8/c1-7-32-25(28)21-16(8-9-19(29-4)23(21)31-6)18(27)13-17-15(10-11-26(2)3)12-20-24(22(17)30-5)34-14-33-20/h8-9,12H,7,10-11,13-14H2,1-6H3
INCHIAUX=MKJDRNNCXMLCPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217198
SCANS=5715
25.429607	10.812026
42.03157	142.665909
43.014732	13.69286
44.048943	52.065399
58.063614	6344.090332
58.070862	136.775604
72.080284	34.304626
91.054527	23.3918
93.069435	34.564335
135.037994	72.565941
137.057739	63.128601
145.063919	60.376358
165.056335	259.900116
175.078979	117.052223
189.060623	67.014595
191.076965	26.643114
193.054581	275.205627
195.072861	73.576935
207.072372	49.377785
209.04921	246.314667
218.082001	55.62973
233.10817	287.143616
237.079941	50.63765
246.11319	51.689545
279.097443	78.137634
281.123932	34.949577
292.076813	153.373627
294.090607	11.184863
297.111725	115.564217
299.099121	17.640574
307.097382	171.984421
308.111145	36.485645
308.355621	17.935816
309.076874	43.578548
309.112457	107.030075
316.071991	48.087688
320.076904	46.847813
322.087219	59.87471
324.094879	35.766228
324.105286	260.36734
327.08786	15.588461
327.094513	59.51722
327.125214	155.722595
332.070831	26.636038
334.085175	52.033737
334.090485	294.76947
335.059784	37.330021
335.087677	82.828033
336.106171	19.473181
339.129395	492.750641
341.102173	39.87326
349.11084	124.456642
350.081421	663.644287
350.087891	183.857986
352.101654	506.908386
352.10672	21.276979
355.125946	704.331238
356.123047	47.286236
365.110321	2707.10083
366.11853	43.332417
368.098053	205.147827
383.122894	1940.492676
410.175171	28.857668
413.151367	45.400276
428.179749	890.152588
429.199158	42.233059
442.191132	38.321129
456.20932	66.519119
474.217621	832.934448
475.330933	240.158295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217199
PEPMASS=588.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-826141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1
INCHI=InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3
INCHIAUX=QJLFNDIEDQOREP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217199
SCANS=5716
51.021324	418.990692
65.03698	77.890121
66.0327	388.602875
66.045013	76.346291
77.037781	4761.472168
78.032097	448.466797
79.053497	7487.869629
80.048828	246.517136
89.037102	72.121017
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104.043053	134.019119
105.052155	273.414734
105.759346	53.23431
105.973907	123.860847
106.028763	123.804398
106.044044	98.751656
106.059181	178347.296875
106.071281	7213.02832
106.357574	531.803894
106.364044	533.816223
106.580872	52.955715
106.618111	61.367992
106.672005	57.50872
108.038231	112.289291
120.038132	53.561138
122.05307	324.674988
123.013374	79.182632
123.021606	54.749001
123.031914	121.772072
123.048157	65.739777
123.062065	197833.84375
123.075104	7260.875
123.383759	413.517059
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179.053436	758.026062
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263.075928	79.284767
276.085266	285.034332
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318.051544	615.040527
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335.113403	79.077461
345.059052	275.024963
346.042511	145.878555
346.051056	1249.643677
346.066864	128.039627
348.055267	62.146637
348.06488	576.187012
365.066589	205.360168
366.07135	52.164639
374.047272	139.648041
377.050385	100.07373
393.043793	76.469452
394.053009	1213.559937
395.062897	1426.610962
414.05957	97.485779
415.068298	4500.981934
424.123077	386.570648
425.130035	84.00264
436.12439	103.706406
442.131897	118.963997
443.064148	262.828278
444.06366	52.475296
451.132111	76.821442
452.116577	702.102478
453.120209	189.085739
461.054138	180.903931
462.055084	64.366714
465.061462	11502.743164
465.087341	335.919067
470.125244	761.838989
471.128143	107.966125
480.110931	72.319702
492.120972	92.362907
492.128845	74.658554
493.131897	110.387367
500.116272	797.962952
503.115204	125.197845
520.121948	11720.599609
520.147522	143.52153
540.117188	143.29924
568.12146	2121.086426
587.886414	61.457706
588.010864	61.811153
588.0849	119.349899
588.129883	78294.476562
588.157288	1317.680542
588.851135	119.443649
589.109192	732.385498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217200
PEPMASS=362.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111466-41-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O
INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217200
SCANS=5717
36.745846	11.0
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729.590332	20.0
1022.503906	11.0
1143.924683	11.0
1154.295288	11.0
1257.410034	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217201
PEPMASS=340.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111466-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O
INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217201
SCANS=5718
28.069046	20.84005
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153.103378	55.275723
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157.055756	27.310799
157.065674	906.084717
157.089493	48.839615
158.064117	39.791031
159.071686	71.832672
159.081665	940.23468
165.072571	215.035675
167.088928	56.402351
168.059982	52.437294
168.065598	75.009613
169.068558	166.052597
169.137711	196.76651
170.063858	365.578857
171.08432	429.099426
172.07991	4507.886719
172.087784	68.685974
172.116592	135.613754
173.100739	414.419434
173.807755	28.185354
180.097092	109.375328
181.069931	772.2323
183.073868	108.862213
183.084381	231.10463
184.081512	664.242676
184.093262	57.09874
185.101822	495.138123
186.096588	2591.960693
190.08345	36.881794
193.105453	41.651455
195.086227	324.287079
195.121613	278.4151
197.100616	155.107391
200.112762	6846.742188
200.128204	106.35569
202.078186	48.984055
205.107117	42.882072
207.083466	125.913002
208.080063	40.205818
208.094589	230.45546
209.101913	383.496155
211.118301	238.139557
220.094345	31.346333
221.099991	100.293358
223.11676	2765.084961
224.114441	314.560303
224.148178	97.790703
235.116653	579.757385
238.126099	510.259857
240.141739	1692.281982
250.127289	161.076965
252.105438	42.463951
252.140762	8598.025391
252.158829	101.535355
254.157852	52.283901
266.122162	41.33226
281.13974	24.77121
282.168121	69.762657
283.14325	48.852139
283.184448	472.888214
309.152618	60.291607
309.164673	122.143639
340.208221	1965.861694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217202
PEPMASS=479.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlortetracycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
INCHI=InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)
INCHIAUX=DHPRQBPJLMKORJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217202
SCANS=5719
58.064602	160.769623
86.059273	277.226318
98.056229	1702.912964
154.050613	1305.492432
355.04483	163.703369
371.041504	612.207092
399.039337	157.886459
444.094574	2372.848389
462.098022	251.111084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217203
PEPMASS=287.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vorinostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO
INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217203
SCANS=5720
44.133423	11.0
56.971191	50.0
75.410271	11.0
82.97831	126.0
110.092415	139.0
119.077316	81.0
121.056694	128.0
152.958649	11.0
222.126312	81.0
244.586853	11.0
287.138824	93.0
288.007111	11.0
378.644318	11.0
866.819641	11.0
1093.624878	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217204
PEPMASS=265.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vorinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO
INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217204
SCANS=5721
41.037987	103.833763
43.015755	74.202843
55.016716	128.337433
55.052692	1029.93396
65.03643	89.248833
67.053078	179.343735
69.030876	76.412643
69.069763	192.374939
77.037666	787.672363
79.054054	61.629986
81.068497	112.285454
83.085976	224.141556
91.053894	358.889496
92.048409	518.972778
93.068108	102.446243
94.063179	1252.792847
95.046761	133.138443
95.082932	33.341053
103.049377	71.868042
104.043251	85.552719
105.038727	75.320862
111.074463	310.323059
120.038185	590.561646
121.059303	30.433123
130.059418	38.355919
139.072662	103.152351
232.136597	542.791992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217205
PEPMASS=465.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asulacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12
INCHI=InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)
INCHIAUX=TWHSQQYCDVSBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217205
SCANS=5722
135.052322	46.373924
156.079102	44.583298
158.073578	79.023949
170.065384	56.15197
185.089752	212.288116
191.077408	29.875629
192.086365	222.638245
205.094101	66.190834
219.072495	264.785248
232.103546	11.873663
243.093811	93.124916
250.112869	366.347137
257.111633	33.117046
269.11145	49.256828
284.093719	62.225201
285.101868	45.599167
285.11972	32.845249
295.111786	133.255783
296.119354	335.340851
296.130829	70.73259
311.10791	71.876068
311.118835	48.840519
312.119598	247.301926
314.111908	95.926178
322.097351	52.416134
324.123138	31.639399
325.104919	21.551847
325.126434	29.787035
326.134125	1102.003174
326.164673	11.653475
326.791901	18.942734
327.141663	12070.207031
327.165131	32.604172
328.615875	10.560848
329.026031	14.009238
329.15863	198.117325
339.108917	89.112801
339.11911	393.460999
340.114166	1022.478088
340.15274	34.536488
353.122131	64.916191
353.145142	307.924347
354.122192	55.895683
354.131012	718.182373
354.141327	76.557297
355.130188	48.796238
355.140198	4216.349609
355.163177	63.751911
356.123688	20.148211
356.402344	18.964277
359.134521	14.342707
368.172791	867.899353
369.823883	17.249784
371.160126	463.561676
382.800049	28.238693
386.052032	11.664428
386.184479	19397.324219
386.208038	103.504761
387.243805	31.438272
388.737823	14.24773
388.879333	13.550764
406.13205	173.329697
433.949646	36.302166
434.126678	18855.849609
434.152832	162.906174
434.202454	12.82473
435.471924	17.594692
436.124542	720.458496
437.459625	10.171743
447.157074	1016.803955
448.150879	30.261513
448.167206	56.500229
452.137268	17.271914
465.166656	7801.12793
465.187927	74.59037
467.158691	55.553787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217206
PEPMASS=479.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)
INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217206
SCANS=5723
24.354311	29.746981
41.036373	74.868591
43.015869	49.646259
43.027386	288.33847
43.052807	129.926605
55.0163	112.609428
55.052853	871.727356
57.032692	121.280907
57.06868	166.249268
57.07412	39.293755
58.994656	65.177574
67.053398	190.431244
69.068542	763.276062
70.038826	1990.901733
71.035866	37.958248
71.04837	119.519562
73.063934	184.584625
77.037376	73.052788
79.053238	355.544861
81.069214	937.664185
83.048561	255.030991
83.084465	522.61499
84.986084	44.231339
85.050026	91.701599
85.064194	121.008804
87.000443	54.048225
91.054573	192.008362
93.005821	31.237755
93.069016	840.043518
95.046341	99.745316
95.083015	1018.637085
97.060486	173.60199
97.09819	193.873489
98.031479	282.761871
99.988251	34.880791
105.029045	68.000496
105.063354	565.662903
105.066818	200.755249
107.079239	1392.451416
107.084862	28.765982
109.057945	485.225616
109.094528	664.833435
109.100952	103.712105
111.073463	211.990692
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116.007744	148.044083
117.063278	111.352707
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119.088509	60.56694
121.058304	130.393494
121.094688	1045.411255
121.106567	84.217934
123.073944	422.132507
123.109711	242.995667
125.087952	34.511307
125.126846	34.253666
127.10537	43.48399
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129.018005	22905.998047
129.026215	74.804695
129.031433	108.022896
130.014664	36.63908
131.014145	557.453491
131.081055	175.120758
133.09726	976.985352
135.076202	223.592285
135.113663	324.687592
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137.129532	168.220169
142.076584	69.378555
143.083221	397.860107
145.099747	463.353638
147.032669	69.910561
147.078781	144.850616
147.115952	740.012634
149.095917	487.443451
149.132202	265.173798
149.142349	29.582594
151.111725	169.390854
151.148499	153.571945
155.08371	38.906128
156.092834	58.35923
157.018997	9524.15332
157.045914	33.365395
157.103455	189.935181
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158.024261	160.631836
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163.114182	1032.615112
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165.130371	120.085075
165.165451	53.026531
171.120682	322.092194
173.13736	414.467194
175.032516	9315.210938
175.11734	123.740555
175.146378	118.69426
175.153107	272.318604
176.027664	190.161758
177.131561	525.161621
177.167847	200.842682
179.148544	31.926014
184.129257	37.96706
185.138855	111.630928
186.14267	55.816998
187.153046	383.32489
189.132599	161.396027
189.170593	232.217133
191.145981	151.309753
195.142349	32.905827
199.153488	257.312775
201.168945	124.858307
203.148514	159.574249
203.188034	88.539261
205.164124	175.741882
205.201721	39.768681
207.141876	79.139496
209.156464	59.909958
213.168427	224.834625
216.194122	35.228771
217.164902	214.344391
217.199646	87.851547
227.181213	44.026176
229.200882	275.622009
231.174088	82.969307
231.178513	58.495598
232.180908	68.998711
233.191422	32.028648
235.172318	207.09053
241.199051	187.494507
243.21553	63.467949
247.21022	163.652191
259.208099	40.856758
259.2453	267.708282
269.226715	730.985229
287.237	564.249939
287.246613	88.868446
288.238251	33.480885
305.247803	50.812561
305.253174	151.180374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217207
PEPMASS=540.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palonidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3
INCHIAUX=MUNSLZPCNUVWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217207
SCANS=5724
42.032848	120.11702
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134.092224	1995.430542
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165.081818	73.560661
186.075714	95.134338
190.165161	2725.976074
194.029129	82.046661
208.175079	12711.335938
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214.073959	45.535515
218.028793	61.664963
227.080627	53.511951
228.084442	92.641388
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255.069733	47.751995
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333.093201	32153.378906
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335.643951	22.991421
349.096863	75.888344
419.171692	495.772583
540.253418	108.330643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217208
PEPMASS=471.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217208
SCANS=5725
200.048218	29.058458
217.053055	71.236786
237.092239	113.153145
257.066254	435.497772
399.15332	368.466644
399.164398	39.803787
443.130981	19.71699
443.141724	98.386925
471.169403	4737.432129
471.191406	42.083069
472.207581	18.522648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217209
PEPMASS=449.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217209
SCANS=5726
43.016785	88.0
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163.079727	122.0
167.083939	61.0
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196.050247	86.0
201.805084	43.0
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215.072388	65.0
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227.111404	767.0
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239.111282	104.0
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255.084061	88.0
261.093811	95.0
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319.120331	91.0
323.11438	43.0
323.129059	184.0
337.129242	78.0
337.224426	11.0
491.416443	11.0
949.277832	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217210
PEPMASS=427.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-866087 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(c2cc(NS(C)(=O)=O)ccc2)C2CN(CC3(O)Cc4ccccc4C3)CC21
INCHI=InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3
INCHIAUX=ZBVPUFSKFGYNLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217210
SCANS=5727
123.034309	127.646858
181.092667	176.545227
223.095184	51.252151
237.111832	71.323784
427.244232	131.742966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217211
PEPMASS=483.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-52012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C25H30N4O6/c26-23(27)18-12-10-16(11-13-18)6-4-5-9-21(30)28-19(15-22(31)32)24(33)29-20(25(34)35)14-17-7-2-1-3-8-17/h1-3,7-8,10-13,19-20H,4-6,9,14-15H2,(H3,26,27)(H,28,30)(H,29,33)(H,31,32)(H,34,35)
INCHIAUX=VUUBSMRWDWDDPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217211
SCANS=5728
44.052757	112.0
59.509861	98.0
64.042015	92.0
70.027779	389.0
71.381439	78.0
82.065643	129.0
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88.039391	1126.0
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92.056007	123.0
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116.048874	330.0
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120.080399	1256.181763
120.097046	101.0
120.772697	58.0
121.062843	95.0
121.220154	79.0
130.063431	99.0
131.04686	14.0
134.044815	142.0
134.082993	218.0
141.069885	124.0
144.081696	139.0
148.100388	61.0
149.061447	72.0
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160.098419	95.0
166.08699	308.0
166.095505	65.0
178.794067	11.0
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202.13269	305.0
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220.141235	162.0
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221.1297	192.0
235.106766	138.0
246.15889	143.0
246.165131	109.0
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255.114716	201.0
255.139069	98.0
255.992859	51.0
257.059448	101.0
257.127441	90.0
274.161011	182.0
301.123871	100.0
318.14566	600.268066
336.156464	539.272705
401.040405	11.0
483.213654	132.347229
483.23291	94.563217
484.245178	11.0
598.680847	11.0
722.97821	11.0
1051.582764	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217212
PEPMASS=474.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylnarceine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC
INCHI=InChI=1S/C25H31NO8/c1-7-32-25(28)21-16(8-9-19(29-4)23(21)31-6)18(27)13-17-15(10-11-26(2)3)12-20-24(22(17)30-5)34-14-33-20/h8-9,12H,7,10-11,13-14H2,1-6H3
INCHIAUX=MKJDRNNCXMLCPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217212
SCANS=5729
34.51955	48.509789
42.033424	95.856102
58.064995	8430.21582
58.072899	29.44733
71.070183	38.437424
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107.049736	122.523788
121.065544	83.233986
122.035988	40.77026
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133.02774	48.917423
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175.075821	78.918968
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189.051895	209.403595
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203.035065	23.839504
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233.104172	319.506073
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307.098297	380.800568
309.077637	73.117424
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321.075378	125.695641
324.100769	365.009308
325.102661	412.070129
327.088318	46.496262
327.125244	126.653336
332.071594	59.971001
334.083588	523.856445
335.083618	97.419655
337.067139	60.451305
338.11673	178.823807
339.11969	269.590698
340.092743	60.535549
340.098419	79.313538
349.107422	140.12854
350.077911	981.03894
350.090393	120.569878
351.076172	49.947552
352.093536	662.971924
352.099976	17.728476
353.065918	58.41494
353.102356	157.44635
355.118835	851.189819
365.102783	3484.64502
365.130066	68.661285
367.118835	57.657173
383.113037	2499.650879
384.102173	39.602539
410.161224	218.972397
428.170685	879.661865
446.180084	31.178614
456.196777	231.582321
474.185852	26.607222
474.21347	1601.458618
475.328278	79.564476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217213
PEPMASS=479.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(C)CC(OC(=O)CSc2n[nH]c(N)n2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)
INCHIAUX=FMHQJXGMLMSMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217213
SCANS=5730
31.310822	54.879726
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179.14621	89.841415
185.132629	313.577759
187.147308	460.858765
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191.145279	159.633072
193.158066	87.223969
199.147263	315.972839
199.175552	41.871063
201.164032	214.0439
203.142502	25.614674
203.147415	63.23106
203.179565	218.084595
205.159607	116.596436
205.194626	53.192173
207.172943	80.604248
209.15387	32.303719
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245.191574	104.482651
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259.20462	100.580704
259.242065	286.797821
269.226898	812.190063
287.236664	865.497131
305.249451	242.13385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217214
PEPMASS=588.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-826141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c2cc(OC(F)F)c(OC(F)F)cc2)cc[n+]([O-])c1
INCHI=InChI=1S/C25H19F10NO4/c1-13-12-36(38)9-8-15(13)10-18(16-4-7-19(39-21(26)27)20(11-16)40-22(28)29)14-2-5-17(6-3-14)23(37,24(30,31)32)25(33,34)35/h2-9,11-12,18,21-22,37H,10H2,1H3
INCHIAUX=QJLFNDIEDQOREP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217214
SCANS=5731
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123.06813	100509.453125
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151.05452	198.602203
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520.143677	78.867043
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588.099731	296.059174
588.124451	47562.183594
588.15448	1155.068848
589.105408	265.746063
589.733582	30.058575
589.879761	30.454973
589.976929	44.995083
1033.5896	33.383575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217215
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dacinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO
INCHI=InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)
INCHIAUX=BWDQBBCUWLSASG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217215
SCANS=5732
45.034248	163.707489
56.049541	357.329681
74.059753	530.360413
77.038124	816.164856
91.053802	1510.879883
103.054405	2681.130615
104.04879	249.820084
115.05407	2636.535645
115.062241	90.006386
116.061852	4176.008789
117.056862	133.905396
117.08046	181.761047
124.636269	15.535112
127.055298	313.0
128.051254	132.337204
129.069092	189.817169
130.065277	2036.993408
131.049301	1056.286621
132.082962	118.32444
134.05983	175.311661
143.048355	226.750336
143.073242	1218.992798
144.057053	11267.079102
144.068497	264.465729
144.08046	17040.21875
144.095306	121.961693
144.241043	17.031921
144.768738	29.10853
148.076187	160.431808
156.080093	331.128479
158.06015	3498.560547
176.070511	13456.09375
202.08728	135.209518
203.116257	154.178757
217.090668	97.872314
244.112213	135.629852
250.129013	58.306438
301.137329	143.910629
307.144714	109.062691
563.370544	14.96808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217216
PEPMASS=391.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhomotoxin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O
INCHI=InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3
INCHIAUX=VUMZHZYKXUYIHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217216
SCANS=5733
43.017513	131.0
78.778412	11.0
95.036324	11.0
146.999588	99.0
187.929916	11.0
203.285797	11.0
204.858582	25.0
246.150757	71.0
304.060852	11.0
363.921478	11.0
381.506775	11.0
391.203369	223.0
524.418396	11.0
551.71106	11.0
694.215332	11.0
727.987	11.0
765.252136	11.0
802.254761	11.0
836.783875	11.0
840.586365	11.0
1029.574097	11.0
1204.494873	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217217
PEPMASS=333.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhomotoxin [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O
INCHI=InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3
INCHIAUX=VUMZHZYKXUYIHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217217
SCANS=5734
43.017513	168.770203
93.069977	323.387939
97.065384	103.446938
105.075211	81.282501
107.084412	187.167953
121.102509	160.231903
128.062775	143.511597
168.09314	82.550949
201.126251	109.973999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217218
PEPMASS=340.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=111466-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2(CCN3CCc4c(oc5ccccc45)C3C2)N(C)C1=O
INCHI=InChI=1S/C20H25N3O2/c1-21-11-8-20(22(2)19(21)24)9-12-23-10-7-15-14-5-3-4-6-17(14)25-18(15)16(23)13-20/h3-6,16H,7-13H2,1-2H3
INCHIAUX=JRDUBBHIPPPSLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217218
SCANS=5735
41.026115	67.553024
41.038185	215.477783
42.033901	1505.584839
42.038628	92.010704
43.017227	137.068817
43.995895	50.0219
44.049545	14574.830078
44.053741	117.309563
44.057762	201.965973
53.038692	280.047882
55.054367	480.91684
56.049324	3428.394287
56.058174	34.034588
58.028103	272.764984
58.064117	166.839584
65.038803	75.533676
67.054115	90.441406
68.048958	294.269348
69.069603	276.053497
70.065109	887.845581
70.072182	71.399498
77.038506	369.410706
77.048279	60.576981
79.054459	1162.505859
80.050056	135.91449
81.069817	916.194092
82.064682	241.386414
86.058167	54.750755
89.071381	159.071487
91.053818	1446.705811
93.058868	89.949883
93.070984	265.755035
94.065536	225.271667
96.080711	501.012024
98.094948	81.07737
101.070686	1475.606689
103.054146	468.86673
105.069664	381.196899
106.064857	154.500031
107.048775	292.656952
108.080429	797.107422
108.089226	42.292961
110.059517	23.02951
110.096451	507.617493
112.112106	1169.261963
112.121971	145.996338
115.054436	1397.320679
115.085609	29.730181
116.063316	327.792664
117.069771	4020.180664
117.084183	28.103994
119.048988	124.280655
122.09507	41.014801
124.076172	41.347588
126.089676	152.560074
127.054924	263.406433
129.060745	26.061295
129.06955	969.161804
129.082596	26.858053
131.048996	1250.148315
131.085098	366.642609
133.064667	82.409927
136.073837	58.90786
139.093781	31.492651
141.069687	189.071793
141.102982	289.791107
143.085663	156.643387
144.057495	88.712952
144.079773	168.021439
144.512558	21.60673
145.064621	8599.228516
145.101303	79.929169
146.096085	150.342178
147.079819	39.836353
152.061722	84.943024
153.071182	165.998001
153.101654	22.276665
154.065369	54.742619
155.049149	114.641724
155.058136	120.339973
155.066528	88.067596
155.086624	48.557076
157.052887	97.447235
157.064484	884.68335
158.084396	86.469872
159.080185	1113.576294
165.070129	186.381668
165.078354	38.498566
165.103134	43.43084
165.695847	26.879333
167.071838	38.259842
167.084351	139.424454
169.06514	342.516754
169.132187	212.879364
169.137436	62.633545
170.05986	320.09259
171.081146	254.351059
171.953674	32.260391
172.075577	3841.898438
172.085007	52.908607
172.115692	25.913565
173.096558	344.999573
178.077927	127.255981
181.064682	392.203918
181.074203	39.976845
181.100388	43.242916
183.080841	392.143677
184.076141	846.204956
185.095367	264.208282
186.091568	2123.705078
190.077179	51.279385
194.075546	44.195896
195.078796	308.037537
195.11763	335.717926
200.107254	6788.541016
200.118668	102.502907
205.102249	53.774036
207.079453	115.303452
208.089005	257.151581
209.09668	701.868958
210.093414	56.853497
211.112488	335.727539
221.096436	89.238548
222.088669	43.161388
223.111282	3003.41748
224.106644	138.276428
224.121185	26.075378
225.127716	57.178066
226.123062	80.408112
235.111664	506.83783
238.122818	401.685089
240.138504	2045.718628
240.16951	20.17503
250.123093	154.391327
252.128571	54.26347
252.138199	8073.257812
252.1483	55.759315
252.161453	26.188303
254.136688	30.349245
254.155609	48.244175
266.115967	44.940723
280.131409	88.11348
283.180908	692.763428
283.190491	55.640892
297.1633	54.690098
309.159973	138.717072
340.188202	128.122589
340.202942	2241.19458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217219
PEPMASS=479.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlortetracycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12
INCHI=InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)
INCHIAUX=DHPRQBPJLMKORJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217219
SCANS=5736
20.284201	12.0
23.266859	11.0
30.010679	11.0
44.048588	88.0
45.030727	20.0
48.02578	11.0
63.668007	11.0
70.06459	153.0
72.037125	11.0
74.06678	43.0
85.02858	86.0
86.058502	139.0
95.085327	86.0
98.059555	846.0
98.06723	133.0
98.09523	11.0
98.838638	50.0
107.085915	92.0
107.25013	11.0
108.660057	11.0
115.064758	11.0
123.079231	114.0
125.960457	124.0
126.055664	128.0
131.086411	11.0
138.097275	11.0
139.029068	134.0
145.09584	137.0
148.979004	67.0
152.031036	82.0
154.049683	488.0
161.692184	11.0
173.057159	90.0
175.062958	67.0
194.044098	69.0
202.963455	11.0
207.020065	89.0
222.032486	107.0
222.624985	11.0
229.068481	62.0
271.093201	94.0
271.142334	94.0
273.030945	89.0
279.124359	66.0
291.041107	86.0
297.068542	11.0
303.047882	143.0
304.069061	67.0
305.036591	95.0
305.061279	114.0
308.811737	11.0
325.032898	116.0
330.692139	11.0
331.034973	14.0
338.934204	11.0
341.054077	11.0
342.157166	70.0
343.038025	74.0
351.116608	11.0
355.038757	68.0
356.010101	62.0
361.755463	11.0
365.162933	61.0
366.120972	68.0
371.031036	162.0
371.042755	153.0
373.095947	80.0
377.761108	11.0
383.026794	64.0
386.205536	53.0
388.090637	61.0
388.294861	37.0
398.079895	92.0
398.452881	11.0
399.032166	318.0
410.544434	11.0
418.101929	50.0
421.625885	43.0
426.042725	45.0
427.415131	15.0
431.398743	21.0
442.957916	11.0
443.976624	101.0
444.083649	1765.015381
444.113525	135.0
446.078583	227.570007
446.084015	114.43
462.099854	416.0
464.092041	137.0
464.433838	11.0
469.933319	11.0
479.188232	92.0
479.246674	56.0
523.95813	11.0
626.653992	11.0
629.629883	11.0
674.23291	11.0
762.508667	11.0
786.830688	11.0
966.663086	11.0
981.565125	11.0
1002.022766	11.0
1141.350342	11.0
1234.088013	11.0
1257.125488	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217220
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vorinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1ccccc1)NO
INCHI=InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
INCHIAUX=WAEXFXRVDQXREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217220
SCANS=5737
41.038769	362.288879
53.037655	221.199036
55.018024	629.604248
55.054028	1754.514526
55.060101	170.959366
67.053963	371.21405
69.069649	578.540344
72.081123	88.425804
77.038322	2771.38916
77.044769	101.231613
79.053963	318.711639
81.06987	55.094681
83.08564	629.411316
91.054062	449.982422
92.04895	1663.935913
93.069305	858.543945
94.06488	3588.455322
95.084694	97.712906
104.048592	284.881134
106.065102	159.217102
111.080231	261.115814
118.06498	153.022903
120.0438	990.008118
121.064125	321.925171
126.092026	222.676758
139.075943	359.040985
154.086395	136.492752
232.133713	812.539856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217221
PEPMASS=316.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=92206-54-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217221
SCANS=5738
39.023563	16.221298
39.024147	72.922043
41.038124	195.830475
43.017609	294.861816
43.055222	117.77597
44.049885	181.828812
44.978588	133.90152
50.015373	63.717056
53.036736	60.376934
55.017799	597.346985
55.022213	61.494453
56.257576	30.302645
65.038574	172.114273
67.054077	1408.294678
69.032043	120.513542
72.080765	4470.041992
72.08741	79.413643
77.038612	1776.870117
79.053886	1364.794556
79.060661	20.995312
84.819054	45.983704
85.009262	43.69363
90.469513	43.133038
91.054008	15412.818359
91.065437	123.194496
93.069229	252.708664
95.049667	122.026932
103.053841	500.060608
105.052902	43.645458
105.069359	324.263336
107.026024	40.552666
107.048958	16753.177734
107.06002	147.2836
108.057663	32.544102
110.096359	27.052307
111.026146	8659.204102
111.041946	115.382927
113.020943	37.550056
115.054405	116.810684
116.061569	41.910225
117.069412	1490.444946
119.048813	507.025909
119.060562	10.817256
119.085419	9904.948242
119.111076	30.589502
126.038025	41.566067
127.054337	433.484711
128.061615	1122.227905
129.069794	1771.470459
131.049011	1196.255249
131.056976	123.527298
132.047989	75.841347
132.056839	7554.171387
132.065781	62.87664
132.893524	14.04492
145.064651	644.974182
147.054367	13.555103
147.06897	70.013756
147.080383	37072.085938
147.087082	55.89167
147.093567	192.724457
147.102478	39.280769
147.179794	13.51827
147.720383	27.382027
148.104752	15.438592
148.181412	20.402332
148.209808	21.297686
148.31662	43.697708
148.520248	17.558149
149.3004	16.992046
155.059372	201.517761
157.077347	36.604164
159.077118	26.523615
168.084793	92.798393
169.091064	10.945721
170.100266	1136.716431
193.160263	12.255122
218.153641	988.088196
316.173035	1467.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217222
PEPMASS=359.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217222
SCANS=5739
38.249165	66.237991
39.023167	81.932076
41.038898	47.613571
43.017673	690.171082
43.053562	52.378159
53.039089	72.489784
55.018066	151.10849
55.054245	137.718384
65.03804	127.853325
67.054222	179.385971
71.048759	73.286392
77.038605	502.123291
79.053886	595.596924
81.069534	523.345703
83.048752	129.656387
91.053833	977.948608
93.069572	705.389954
93.075386	100.73156
95.048103	551.806641
95.085236	724.520996
97.029137	58.638069
97.064209	126.45314
103.05368	131.125107
105.070557	450.821472
107.050186	182.821045
107.08477	571.502136
109.064156	285.256744
115.05571	85.557213
117.069664	352.504181
119.085594	714.023926
121.064667	1391.067505
121.073013	43.604698
123.081139	174.841629
128.061325	333.229706
131.084854	200.856232
132.057037	230.583878
135.08075	600.640747
139.076843	143.061539
141.070084	266.148529
144.057343	224.740768
145.063828	548.388367
147.080566	2360.051514
147.090134	31.64159
148.086319	189.069229
153.069321	107.713661
157.099167	73.32206
158.072098	202.318314
159.07991	1063.946655
161.095993	460.696472
163.07515	160.999512
165.090485	71.692047
167.072571	45.988777
169.064651	68.536026
170.900131	19.90406
171.0802	1323.84314
171.116333	40.803593
173.09584	631.397217
177.089874	154.818115
179.088913	63.489071
181.076859	22.73868
184.087128	32.344952
185.097717	247.210358
187.075073	204.108734
187.111664	274.84845
189.091766	170.562119
190.077164	38.905937
193.101715	65.786743
195.080872	110.780045
195.11615	52.487255
197.097656	537.398682
199.113098	285.549988
208.082535	63.57938
208.090927	73.05481
209.09549	381.896454
211.11142	371.383301
213.093094	67.588905
220.078735	58.753918
221.094818	312.110535
223.11171	368.206879
224.122589	45.442478
225.126633	551.77655
225.144745	36.072186
227.143066	280.143005
232.090164	34.393581
234.102463	99.484688
235.111618	197.701843
237.089127	37.434948
237.12709	1155.129028
238.100494	163.490021
239.105865	169.663651
239.143051	315.121643
246.104843	75.242958
248.117584	145.61676
249.127716	476.404541
251.142029	230.452621
253.119598	119.798439
255.137619	359.686646
259.112793	86.403343
262.134186	288.497406
263.141937	442.715149
264.151154	175.557922
265.123535	51.578747
265.159241	510.875244
265.687286	16.935293
267.136841	184.980652
269.150299	69.694366
277.157196	188.304245
279.143677	33.985943
281.15155	153.924881
287.142426	211.200165
292.144257	118.423157
295.171539	129.275452
297.149628	107.389618
305.15329	239.780991
313.178833	110.808212
323.164124	114.136612
342.178558	49.145592
359.23764	25.085409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217223
PEPMASS=465.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asulacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cccc2c(Nc3c(OC)cc(NS(C)(=O)=O)cc3)c3cccc(C)c3nc12
INCHI=InChI=1S/C24H24N4O4S/c1-14-7-5-8-16-21(14)27-23-17(9-6-10-18(23)24(29)25-2)22(16)26-19-12-11-15(13-20(19)32-3)28-33(4,30)31/h5-13,28H,1-4H3,(H,25,29)(H,26,27)
INCHIAUX=TWHSQQYCDVSBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217223
SCANS=5740
123.067535	75.830269
156.080948	21.532867
158.073868	106.963058
184.074341	40.865566
185.084137	136.058807
191.075714	75.656395
192.079605	183.564682
219.069199	197.388153
219.950699	10.408988
250.109985	525.589722
267.09317	97.976906
269.106781	40.316006
284.093445	30.571352
296.119049	173.528442
299.11734	48.208202
311.107666	64.832321
311.119598	40.818871
312.102081	23.368771
312.112549	39.444901
313.121216	37.192154
323.104614	59.828995
324.114166	30.195915
325.0961	18.801756
326.126678	685.814453
326.134064	124.286201
326.147888	47.596184
327.106079	22.699203
327.136932	9743.317383
327.150604	18.994463
327.157196	19.719603
328.045288	12.286568
329.14978	63.010952
339.11441	302.054474
340.107544	1015.685303
340.127441	32.878185
340.140472	87.039459
341.117218	47.516975
353.129028	83.54631
353.141724	219.592957
354.12442	1073.611084
355.131836	3658.199463
355.154846	72.846298
368.160065	95.986229
368.165497	788.758667
371.151672	470.608917
385.165771	128.441696
385.751953	19.329861
386.173981	16013.180664
386.198822	88.181
387.822845	14.928546
388.149414	12.221191
402.093384	60.709866
406.118103	22.83914
406.127228	71.999176
434.097839	140.988953
434.117401	15238.09082
434.141388	248.250137
435.826141	16.198967
435.887878	23.712524
436.017181	10.239277
436.110413	169.876343
436.210724	18.765364
447.146515	911.59314
447.178192	58.230034
465.13916	26.422695
465.159424	6310.883789
465.187195	38.778835
465.200806	31.719769
466.201019	70.878357
467.156158	313.192108
699.521057	21.85873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217224
PEPMASS=540.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palonidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1c(F)ccc([N+](=O)[O-])c1
INCHI=InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3
INCHIAUX=MUNSLZPCNUVWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217224
SCANS=5741
42.033001	108.323456
44.049278	297.436676
57.311188	30.157465
67.01741	2249.574707
67.396309	21.970301
69.069939	85.467041
86.096817	195.202774
91.044502	88.825539
91.053841	19761.544922
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91.063278	160.553375
91.337105	17.129183
91.741951	17.061142
98.09568	1064.686157
100.111671	545.141296
108.043716	53.859287
116.104942	208.798996
116.107841	111.384834
116.80999	14.443553
120.080238	132.816147
122.096634	192.602448
134.059875	27.171217
134.096283	1885.982178
154.065369	53.730526
154.069809	143.902817
165.077545	151.781128
180.080765	39.500858
189.058273	22.584269
189.091507	46.35601
190.159103	1864.894165
194.02597	35.313725
208.169357	12795.754883
208.188995	40.067196
208.941559	17.87528
214.064789	62.183647
216.081451	42.096779
229.092712	139.974304
235.050751	56.392048
267.077393	54.655464
273.068665	142.371857
275.079773	34.060738
275.096497	24.040455
285.08136	97.115463
287.093964	798.567749
288.102753	20.706371
301.058899	79.92173
319.069275	81.280632
319.077332	44.382454
333.001007	41.288021
333.072693	58.434643
333.088562	31880.320312
333.103241	34.981186
333.110931	222.944931
333.92807	13.600066
334.128357	26.062138
334.220245	16.319818
335.105896	76.717728
335.446228	15.899673
335.624817	11.541838
419.161011	357.39682
421.186066	30.163918
540.25293	95.739082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217225
PEPMASS=377.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUOCORTOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3
INCHIAUX=GAKMQHDJQHZUTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217225
SCANS=5742
26.457369	33.932316
43.017727	851.783508
55.053825	145.289932
65.038803	18.822107
67.053825	201.358841
69.033524	140.488358
71.048759	75.088608
77.03791	97.906219
79.054649	436.997681
79.730309	13.338973
81.069489	272.04776
87.045609	36.163776
91.053436	679.495667
91.060349	129.162949
91.938507	16.471033
93.069687	380.209076
95.047935	85.466003
95.085281	355.494934
97.068146	10.389483
99.045525	80.343399
105.068466	593.42572
107.048782	281.673462
107.085205	684.212463
109.062996	312.766724
111.061005	58.083832
111.080055	74.351227
115.054359	256.156708
117.069511	258.668823
117.077484	69.11808
119.047691	51.054165
119.085083	387.582001
121.064346	1288.830688
122.071365	96.3255
123.080139	201.451218
123.091423	30.165606
125.059021	152.29007
127.05365	70.086021
128.062347	140.446991
129.0737	60.698448
130.078018	89.02565
132.055695	64.44989
133.102005	61.07851
135.08017	2542.108643
136.088089	64.42984
137.09613	142.371857
142.076065	43.648613
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171.119095	100.638176
172.088303	58.936489
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177.091095	58.449608
182.100067	52.78933
183.079987	92.861443
185.096008	456.481262
187.112	264.129517
189.12706	217.499207
191.088135	89.220093
193.100922	49.604183
195.114334	142.242599
197.09552	28.175863
199.113037	65.131279
209.096344	374.999512
209.133377	56.728081
211.114258	169.491592
213.125931	89.155235
217.121918	61.702965
218.108917	59.042561
223.109787	204.807938
225.127411	89.284607
235.110748	91.779678
236.120193	173.567856
237.127991	482.421936
248.120224	72.322174
249.124893	222.015228
251.143188	647.718079
253.16156	85.358078
255.138275	93.541359
259.109436	77.721535
267.140839	32.276695
269.153107	68.78019
274.134674	50.364456
278.165039	226.832535
279.174835	1452.734131
281.153107	38.157902
288.149536	116.699883
297.182373	73.803215
303.175385	143.274979
303.180176	36.724102
321.184753	210.383347
339.189575	87.550568
339.195618	62.481102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217226
PEPMASS=350.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
INCHI=InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
INCHIAUX=PRMWGUBFXWROHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217226
SCANS=5743
51.022961	563.187073
73.237724	59.143444
77.038513	11578.438477
77.044243	85.299377
77.389816	34.455303
78.033463	1179.91687
91.053635	90.30146
92.0494	728.052002
95.046539	220.542648
104.049248	6214.010254
105.044113	525.268188
115.053871	225.586288
116.050171	438.520264
128.04863	312.887726
140.047485	105.563408
192.080872	352.467804
207.091339	101.700623
217.075623	91.153847
218.082825	469.765045
219.092056	7267.130371
219.112213	33.790016
229.071609	134.989471
229.076172	194.771423
247.08667	10463.15625
248.080444	217.259171
256.086548	528.01886
322.134613	1687.817871
333.104218	88.490646
350.128845	21690.65625
350.161957	24.213097
351.115021	173.407486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217227
PEPMASS=433.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217227
SCANS=5744
38.962746	461.143219
43.018543	90.804306
93.068832	75.784119
153.090973	62.452431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217228
PEPMASS=395.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217228
SCANS=5745
43.019466	74.87587
65.038399	779.124573
90.968376	20.930058
91.028313	65.411003
91.053963	35240.421875
91.064034	349.427948
91.29158	10.158072
91.3311	76.983376
91.337105	46.98288
91.369637	15.941069
91.48455	28.075729
91.681702	21.994982
91.751297	33.426369
91.843269	11.408214
91.859261	23.770712
91.914413	10.092315
92.074043	52.694077
109.066139	10.190219
144.078934	58.750904
171.068146	35.97509
172.077209	40.716583
179.087433	41.494717
220.077637	43.014481
231.107147	28.929174
232.114395	44.194294
233.082275	126.73909
234.127762	226.360229
244.113129	59.839386
245.099686	25.574076
248.108521	133.829025
249.110992	38.94186
249.117752	169.621719
250.121735	88.698883
260.105286	15.962676
262.122772	1816.771851
262.133606	81.656555
263.132416	43.302345
266.153229	115.397408
272.090698	109.466888
277.109283	314.030945
278.117676	663.479187
290.115784	234.123276
290.120239	95.33223
292.133179	294.338348
293.104919	123.091583
294.152252	266.895538
306.14856	91.677986
314.19873	11.654165
322.14386	6351.892578
322.155609	95.794624
322.167664	103.113998
323.136475	65.213982
350.127045	149.537201
350.139496	5618.678223
350.163818	68.940292
350.185455	18.400381
351.135468	35.663818
351.156311	78.059105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217229
PEPMASS=417.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib methyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)OC)n1Cc1ccccc1
INCHI=InChI=1S/C22H22N2O5/c1-3-15-20(21(26)22(23)27)19-16(24(15)12-14-8-5-4-6-9-14)10-7-11-17(19)29-13-18(25)28-2/h4-11H,3,12-13H2,1-2H3,(H2,23,27)
INCHIAUX=VJYDOJXJUCJUHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217229
SCANS=5746
91.05513	45.96431
210.05072	52.803276
253.058533	107.818977
267.069794	36.509739
273.114136	213.773132
299.083252	78.882675
300.099731	667.272888
301.107849	2829.504883
301.119476	102.587486
326.101807	280.892548
340.096161	34.452877
343.103912	110.670181
343.112305	77.819695
344.113373	3096.9021
344.136505	57.742954
345.104492	83.847839
346.141632	347.627563
372.122772	634.277954
417.142639	1121.304688
417.16684	33.394547
418.149567	73.694054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217230
PEPMASS=449.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217230
SCANS=5747
32.12542	10.53477
43.017986	211.973557
45.033863	227.047989
55.017532	463.187073
57.033005	334.11908
61.028954	477.565125
63.007439	406.976898
69.033165	126.877586
73.029282	213.75029
75.043922	98.235054
77.038017	563.140686
79.054344	518.183044
81.032623	582.19281
85.027718	264.69339
91.053818	1134.643433
93.071548	121.369255
103.037766	248.465225
105.017311	66.956894
105.069618	181.839371
107.048798	8947.289062
107.084869	110.849136
115.056335	92.347702
119.049736	433.834076
121.064728	2750.398438
131.048599	181.283051
133.064667	38.379025
135.042572	244.141953
135.08197	138.80603
147.044418	126.673851
155.086761	92.700287
158.074005	152.314362
161.060776	128.180176
163.077301	80.716957
171.079636	120.016663
175.076767	180.377014
187.07608	444.572632
189.094528	78.27816
199.077332	173.0
211.073456	122.0
215.070679	153.980453
217.085175	1065.708496
223.11142	81.256607
225.105255	92.134193
227.1073	1188.8479
229.085342	184.13707
250.093094	55.930458
251.106232	461.452179
253.122498	46.716953
267.138275	95.748276
275.608826	10.53477
277.12323	175.520111
281.112244	135.057831
323.125671	246.873642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217231
PEPMASS=471.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sergliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2ccccc2Cc2ccc(OC)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C23H28O9/c1-3-29-23(27)30-13-18-19(24)20(25)21(26)22(32-18)31-17-7-5-4-6-15(17)12-14-8-10-16(28-2)11-9-14/h4-11,18-22,24-26H,3,12-13H2,1-2H3
INCHIAUX=QLXKHBNJTPICNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217231
SCANS=5748
123.07991	40.322128
126.029213	28.474047
185.042114	33.311157
186.030258	42.176708
237.091278	39.504929
257.063354	488.2854
350.095215	118.409271
350.10202	28.955606
399.137421	66.442421
399.141418	127.602165
443.128052	113.46698
471.163544	4065.557861
473.178619	52.792503
473.655212	18.066387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217232
PEPMASS=400.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epristeride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C25H37NO3/c1-23(2,3)26-21(27)20-9-8-18-17-7-6-16-14-15(22(28)29)10-12-24(16,4)19(17)11-13-25(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)(H,28,29)
INCHIAUX=VAPSMQAHNAZRKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217232
SCANS=5749
22.206474	11.0
25.398458	11.0
36.301636	11.0
38.055954	11.0
55.01696	208.0
58.335613	11.0
61.609592	11.0
63.92392	11.0
69.072922	108.0
72.026459	142.0
72.04406	1244.0
72.051788	136.0
79.053268	241.0
81.06987	107.0
81.949013	11.0
84.081177	109.0
91.053635	227.0
95.08416	207.0
96.100357	108.0
97.063507	108.0
105.070381	376.0
105.08326	30.0
109.099274	26.0
110.250641	20.0
117.071548	112.0
131.088211	134.0
132.420471	11.0
133.100906	92.0
138.836548	11.0
139.926834	11.0
143.084244	81.0
144.976685	24.0
150.02562	84.0
151.781326	27.0
151.789062	40.0
152.124008	48.0
157.101868	196.0
159.078598	84.0
165.040573	11.0
177.09285	80.0
177.812576	11.0
181.424606	11.0
181.788651	11.0
201.19519	11.0
205.486252	11.0
229.425186	11.0
230.711624	11.0
255.159256	93.0
281.188751	216.0
291.51825	11.0
294.03363	11.0
298.217438	72.0
309.184448	340.0
324.404602	11.0
332.304962	11.0
343.692841	11.0
344.208405	43.0
344.222198	2348.0
344.243896	149.0
346.178101	20.0
346.543488	22.0
347.336273	47.0
383.903351	20.0
385.517548	11.0
400.364288	97.0
455.903198	11.0
481.33255	11.0
519.968018	11.0
520.999939	11.0
523.268127	11.0
524.073181	11.0
546.999084	11.0
548.601807	11.0
562.744446	11.0
617.128601	11.0
618.643372	21.0
699.273132	11.0
751.308594	20.0
756.293457	11.0
766.330017	11.0
777.028076	11.0
793.063782	11.0
817.217896	11.0
819.698181	11.0
939.703003	11.0
1029.977295	11.0
1075.595337	20.0
1171.043335	11.0
1188.868896	11.0
1207.898804	11.0
1242.998413	11.0
1270.548706	12.0
1280.331177	11.0
1293.221924	11.0
1296.228516	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217233
PEPMASS=389.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anabiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1
INCHI=InChI=1S/C24H36O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h14,16-21H,4-13H2,1-3H3
INCHIAUX=JFAXVZXNIGIDDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217233
SCANS=5750
69.069008	76.692436
79.053307	34.282917
389.262482	251.364105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217234
PEPMASS=369.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhomotoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O
INCHI=InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3
INCHIAUX=VUMZHZYKXUYIHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217234
SCANS=5751
100.112106	152.972046
181.063599	93.051163
197.115952	63.418201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217235
PEPMASS=365.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=903499-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
INCHI=InChI=1S/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-20(15-24-13-11-22-12-14-24)23-17-8-4-3-7-16(17)21(25)26/h3-10,22H,2,11-15H2,1H3
INCHIAUX=OBWOSMGNXYUDFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217235
SCANS=5752
42.034428	583.823486
44.049786	1983.010254
44.05476	121.450111
56.04969	11840.68457
56.05442	134.29245
56.059845	251.47551
56.595112	12.576566
58.065155	359.404266
68.050079	128.19017
69.044441	47.360836
70.065292	15881.072266
70.07386	83.070229
70.302567	13.734766
71.059792	169.458832
72.080322	369.940735
82.064743	277.912292
83.060478	235.046356
84.068336	3503.738281
84.076103	70.662575
84.082146	74.595848
93.033325	23.614073
97.077599	141.558884
98.084145	75.240929
99.016518	54.870579
99.071083	17.527227
99.080116	64.228012
99.091507	44631.871094
99.102913	455.150543
99.201424	33.158714
99.379257	28.449114
99.592766	33.746021
99.65934	19.293396
99.853561	12.895023
99.869415	17.275007
99.890152	20.329296
99.917351	30.650507
99.933884	16.679817
99.939178	25.543818
99.973541	25.652029
100.038841	12.732423
100.088188	184.65979
100.354637	26.887966
100.792213	10.493788
119.036011	498.30246
146.060516	442.992493
185.070358	38.497292
239.07785	67.301323
239.084366	33.906944
251.080032	48.392563
267.11261	1878.987671
267.120514	138.42482
268.125732	22.205599
322.155823	309.550262
365.197662	3193.830566
365.223663	10.651068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217236
PEPMASS=340.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
INCHI=InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2
INCHIAUX=GBOQUHPYCRYKGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217236
SCANS=5753
55.054577	33.38076
56.049843	79.761208
98.096245	155.182831
126.047142	119.571472
127.054085	84.115616
139.041321	30.846136
141.033707	96.894714
151.041412	910.869751
151.050323	15.689704
153.034943	68.284492
154.041229	274.830994
165.05838	18.312334
167.037216	86.312706
167.072281	29.815228
169.027298	481.509125
169.055328	42.806896
179.030991	20.530495
179.036545	3227.125977
179.045044	135.021164
196.048035	75.291901
197.045059	21.150822
200.0327	49.223442
211.056183	78.706856
211.064484	433.32428
222.054855	29.143181
223.050507	25.332163
223.062546	5735.495117
223.080658	42.341331
225.029709	2727.318359
225.048553	55.196903
226.024918	11.878598
239.055969	33.852531
251.044205	14.117396
268.486908	16.551804
268.945923	15.900354
269.04071	63.825001
269.055664	31520.595703
269.073853	143.366577
270.075684	21.769947
270.084137	79.341652
270.419556	13.411633
270.570831	20.327557
340.129608	595.825989
341.124451	23.151218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217237
PEPMASS=424.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-671818 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
INCHI=InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
INCHIAUX=IDCKXHIGLKQWMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217237
SCANS=5754
56.049503	288.375549
58.040504	176.709442
60.05489	91.009872
72.044327	43.661125
72.055771	138.920731
76.050499	1842.834229
76.060806	55.491058
79.053246	70.67804
83.06044	1536.610718
83.651199	19.432512
85.051971	84.069611
91.054535	391.528259
94.051628	153.936768
102.065926	369.281311
103.054459	58.394886
109.044312	496.006714
111.055389	117.835869
115.055656	160.624435
117.056747	116.377647
119.067749	54.000996
119.092674	1282.881836
122.052589	120.851677
127.035645	37.417297
129.069931	96.541527
135.059921	439.597626
136.049988	56.011368
138.066818	217.492599
148.054642	91.869049
156.081726	83.763885
166.061264	84.288345
181.072662	140.669357
183.09404	52.395542
203.100281	79.668602
208.086075	542.618042
210.102005	880.367432
226.097076	372.487061
230.108719	1623.759888
237.085724	55.508812
238.097214	3830.510498
239.091446	76.622574
250.114746	1696.627197
258.103424	607.29895
265.085419	46.636108
265.109772	110.452026
266.092346	2695.675293
278.11026	2197.377197
281.102173	87.094017
286.09906	1040.94873
291.122314	86.398247
296.132172	126.315941
306.104797	4448.530762
306.118744	10.851079
307.120209	63.510475
307.328278	16.971697
309.135223	2429.275391
310.42981	12.820176
325.129974	70.426163
328.149139	60.178497
329.141113	550.030273
342.155792	109.350815
347.14978	82.59465
424.190063	88.82888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217238
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clorotepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
INCHIAUX=XRYLGRGAWQSVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217238
SCANS=5755
56.049805	32.917934
58.064617	123.811028
99.092216	215.01152
101.107025	1164.144165
134.018692	36.355297
165.069656	1946.311401
177.065643	52.871468
178.078415	427.152985
199.030258	38.563381
208.034576	152.330109
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210.049637	12931.108398
210.066788	93.383636
210.074417	71.58165
211.028885	42.317516
211.147095	11.713681
212.038925	3539.840332
214.035477	204.576248
244.978928	84.957924
245.001175	102.375893
245.018433	31120.416016
245.038559	230.153183
245.479309	17.657875
245.997818	21.371597
246.009735	53.72757
246.601547	12.822161
246.976624	11.281992
247.015869	2967.478271
247.10611	11.658986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217239
PEPMASS=367.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bepridil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217239
SCANS=5756
39.023712	102.504448
41.027782	42.823582
41.038944	129.866364
42.034138	1389.724365
43.05468	60.25267
52.511257	27.132689
54.033894	46.64402
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56.049225	585.257507
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62.429668	43.086697
65.038506	140.968658
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70.06665	317.818268
72.044113	92.125916
72.083443	29.647415
79.309593	21.681007
82.063988	88.990547
83.973755	70.125618
83.997551	31.914692
84.043427	19.767544
84.063187	49.283001
84.08075	90627.625
84.091904	1482.86853
84.164795	31.010994
84.321709	35.123592
84.345787	147.38707
84.351028	100.809166
84.536224	28.31925
84.599724	10.62233
84.624657	33.911861
84.699432	15.783662
84.784599	22.012302
84.800919	11.804117
84.813454	13.196615
84.829613	14.379108
84.915215	11.682154
84.952492	17.256664
85.023918	21.578821
85.029564	32.157829
85.058556	11.716007
85.078255	96.650917
85.10601	42.96759
85.117271	17.428272
85.135628	20.297762
85.156403	10.328846
85.163834	14.684425
85.220909	29.599424
85.452087	16.880386
85.750412	13.469988
86.060509	87.953972
86.072578	27.332981
86.481346	13.95032
91.054176	13940.178711
91.065407	147.177277
91.07061	29.576883
91.446259	10.614608
92.069199	32.374714
96.080566	66.779312
97.087845	104.842598
98.095871	931.469971
103.054459	35.693916
105.057091	32.762177
105.069687	68.308266
106.064919	223.264603
110.096657	3278.561768
110.109001	45.026894
112.112282	421.7854
114.091675	958.125549
114.097946	102.585167
115.052528	47.683868
117.07045	130.275452
118.065033	353.679077
120.0811	575.76355
128.106018	82.088722
130.066147	70.759544
132.080917	51.31319
144.079819	69.261795
148.075607	57.980057
152.062286	48.236969
170.154282	1396.456055
171.150635	48.189354
184.169632	7416.249023
184.177292	27.506451
184.184738	15.907759
185.164856	24.547382
185.187073	16.047653
196.111679	2508.636475
197.778259	16.807293
222.127991	205.904282
223.129913	54.489658
296.201782	140.682816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217240
PEPMASS=493.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32)
INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217240
SCANS=5757
43.018471	91.245056
84.044441	3330.88208
96.044296	1386.095947
97.028198	84.962883
102.055359	3187.825439
116.070145	1411.94104
126.054985	2026.449829
129.065399	1047.222412
138.054962	4414.152832
144.065567	1911.224487
168.067368	238.519257
273.108276	216.799454
301.138245	657.407776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217241
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217241
SCANS=5758
55.055477	84.081032
65.037407	36.079121
67.055305	167.39212
68.049515	155.87056
69.068733	78.081154
69.075363	27.410212
72.044464	3707.719482
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112.076675	169.632721
124.074814	62.095875
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147.065552	84.289612
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148.072952	315.565582
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149.082672	1040.500488
161.082001	4442.320312
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162.075424	65.200256
162.091125	45.612812
163.098007	90.843307
175.100723	48.52795
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186.102646	40.751503
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211.097321	87.147476
213.114151	1049.461426
215.089462	13.270305
215.129547	1709.800415
225.114365	160.193558
227.128937	1326.741821
229.148697	161.395355
242.139542	36.892929
243.124222	6344.917969
243.141006	173.74675
244.155273	3136.571777
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244.515854	26.175423
254.139084	587.876587
270.134918	54.407757
272.151001	5332.509766
272.16272	27.943188
272.171692	20.815266
272.330322	19.513741
275.140503	30.534786
315.195953	35.704887
423.214294	589.354065
435.212677	417.342834
435.222931	130.199402
450.226837	38.931923
452.242462	1256.660645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217242
PEPMASS=537.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2397732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1
INCHI=InChI=1S/C25H23F3N10O/c26-25(27,28)23-31-8-2-19(35-23)22(39)36-9-3-17(4-10-36)37-13-24(14-37,5-6-29)38-12-16(11-34-38)20-18-1-7-30-21(18)33-15-32-20/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,30,32,33)
INCHIAUX=QFPGZAJRDFHPCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217242
SCANS=5759
38.003578	43.425594
39.023499	81.127274
41.039742	51.643276
42.034748	79.704773
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65.038437	232.216873
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68.049835	682.6521
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83.082733	91.37104
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134.070175	64.117905
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212.091476	58.042717
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240.072952	91.603775
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251.10408	7054.774902
252.100571	211.284332
256.068939	652.560913
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258.07254	34.20813
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280.121521	41.096169
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352.138214	2260.598877
352.15683	69.726662
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496.181335	43.229794
537.083069	56.186543
537.143311	51.373718
537.208496	33126.449219
537.233337	417.518555
538.243958	40.899921
538.259277	61.803112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217243
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGX-523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1
INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217243
SCANS=5760
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157.049576	203.923187
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330.082001	60.042694
331.091064	98.500153
332.085785	143.680344
333.07959	22.482983
333.099854	90.174263
343.069702	47.870693
343.074738	158.299423
360.102966	14520.606445
361.608856	21.467796
362.097107	117.141846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217244
PEPMASS=321.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odalprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1
INCHI=InChI=1S/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3
INCHIAUX=YRSBGQIQVSGCJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217244
SCANS=5761
59.011654	83.612625
59.049774	393.617371
67.053551	107.576775
91.053886	1003.648499
115.054634	1916.62854
115.066345	39.440361
117.069221	230.728745
128.061752	654.900574
141.070267	397.155121
152.061737	1074.106689
154.079636	141.551071
165.06987	17595.433594
165.07872	229.749512
167.086151	1271.844849
177.070358	733.13678
178.061539	100.530777
178.077408	30128.103516
178.091858	253.836304
178.805984	28.67576
190.079239	101.738892
191.0849	1130.785522
193.100967	47487.164062
193.117447	578.467285
193.203583	90.837883
193.949585	43.450508
194.336075	36.252537
195.083405	148.035858
195.118256	244.088837
205.079803	59.738895
253.122223	15915.604492
253.28038	55.721756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217245
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=promethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2ccccc21)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217245
SCANS=5762
42.034138	638.397156
43.054955	113.277069
44.050034	738.528076
44.979694	73.0961
46.065136	39.974056
56.049667	3873.671875
56.055729	67.987434
58.06535	1084.811768
65.037651	105.340965
68.049507	49.765141
70.065369	914.94928
71.07299	22335.136719
71.080788	159.019089
71.596024	23.326918
72.046944	22.177662
72.070778	129.191299
77.038231	302.848755
81.278976	57.5103
84.08075	2807.999512
86.01815	18.608681
86.05085	73.895195
86.054489	43.120495
86.066231	43.488476
86.096275	50626.839844
86.107765	418.072662
86.364456	52.14822
86.370255	19.172939
86.905197	23.288525
86.985138	21.451502
87.093712	180.180618
87.145363	28.791672
87.617668	20.927113
91.05407	253.124466
103.053871	151.375214
105.069756	1137.140259
106.065201	148.01503
109.009964	441.719513
115.053352	70.522064
121.010155	146.762375
123.027649	81.772232
124.023529	163.021622
127.055824	121.465134
128.063538	64.28273
130.065186	304.36203
136.023087	178.613235
146.059601	76.233917
147.027023	150.083328
148.022018	105.035988
154.064362	1830.679077
162.037308	871.483093
166.065399	342.401367
171.024734	149.824951
197.030319	225.289215
198.019608	56.729626
198.036911	19159.326172
198.053955	148.166702
199.057556	32.739975
200.031815	71.435631
206.091476	29.239981
206.097809	306.284088
207.112213	95.731895
212.049561	70.689766
224.053085	268.909302
225.060913	910.930786
239.075684	113.000237
240.084747	3970.450195
240.095474	22.31138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217246
PEPMASS=366.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1852469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1
INCHI=InChI=1S/C21H23N3OS/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18/h5-11,14-15H,3-4,12-13H2,1-2H3
INCHIAUX=MXUKTKBOQPYUCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217246
SCANS=5763
42.033592	105.148849
44.049725	1791.9729
56.049213	63.011608
58.065456	1358.700806
70.064812	144.280518
72.080795	4526.433105
72.087097	56.1381
74.097176	70.118385
79.052963	33.337212
100.11187	11062.733398
100.121399	213.6698
100.708527	23.504318
101.109001	40.459171
101.251671	10.568338
107.049232	39.754566
115.055313	43.95726
130.065796	29.066683
136.022858	35.513733
249.048096	72.982681
251.061081	43.195633
267.056946	224.547836
293.07077	308.401978
293.076599	266.064117
295.092621	116.995888
366.163391	1040.801758
367.197418	22.612885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217248
PEPMASS=569.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-7944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3
INCHIAUX=JYCLPXSCZKCIMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217248
SCANS=5765
42.034595	283.820648
44.049866	658.636108
44.057732	24.747391
56.049988	168.644058
57.057613	171.522095
70.065292	6060.454102
70.074463	115.139084
72.081223	49.394726
74.061455	60.624844
83.073723	121.814293
91.053329	125.639091
96.079491	37.040604
103.055061	43.62117
105.032944	29.313133
115.053337	77.525742
116.06797	35.796207
128.049149	110.091316
128.061996	62.160847
129.069794	112.314461
130.078323	143.676575
132.044052	313.394958
135.026855	76.514221
142.077042	29.514498
143.080307	28.086344
144.080795	55.237694
144.09404	61.170353
146.060211	337.939362
146.096359	56.528187
147.025726	271.30484
149.015625	34.370483
149.025284	23.256294
149.04306	219.889679
151.020782	444.457703
158.098083	30.70767
158.977371	127.031006
159.099442	21.150877
160.033875	21.62014
160.075485	1376.402222
160.112213	86.539177
160.97261	65.196701
161.041458	685.799011
161.083878	27.117409
161.121368	51.986141
162.022903	30.812393
163.056915	272.140442
165.073868	25.184675
172.072617	40.085297
172.11171	66.282402
172.956406	57.89357
174.089813	82.722557
174.127045	355.720947
174.951721	47.912819
175.058487	112.153023
177.072601	88.208122
179.052063	56.518826
179.057297	51.26091
183.066849	34.304413
184.990692	177.047928
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190.069199	21.511742
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192.084503	137.141022
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195.06366	24.910315
204.084274	527.311523
206.098633	80.698135
207.082809	22.92988
209.075623	35.771111
209.086609	1099.416382
209.093964	46.937153
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218.029633	28.577042
218.09938	54.897892
220.110672	22.936785
220.116348	239.676285
221.08667	279.239685
221.093552	27.234175
222.094574	2017.440063
222.109726	64.370979
223.100998	41.779339
224.088333	73.82373
229.042465	25.390335
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232.043808	21.23093
232.11412	22.785042
236.110199	1487.534058
237.106934	120.633957
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242.065018	27.18767
244.045822	44.400368
246.043808	38.967323
275.004761	31.385872
275.012024	34.569931
276.004303	44.032204
289.017822	53.530159
318.022858	42.729816
318.044342	1157.666626
319.038849	37.148003
319.044586	83.923264
320.042236	755.414246
320.058502	32.688938
321.040375	41.246044
322.03125	27.994961
346.075928	8400.928711
346.094452	59.089333
346.103302	47.766346
347.08429	110.442795
347.092682	29.633562
348.060242	60.68882
348.072815	5605.682129
348.09079	80.242149
348.100739	44.565914
376.067108	112.691742
378.062988	93.351585
390.135956	21.145506
392.100464	7670.967773
392.119263	59.598736
392.134003	26.357241
394.063995	61.201054
394.077606	289.760376
394.083191	129.639343
394.097137	5630.390137
395.091797	38.094265
396.075989	297.807434
396.08609	50.394577
396.105042	31.499247
409.097931	47.671535
509.10376	24.474043
537.153198	142.677917
551.164551	27.786573
554.135864	30.588688
554.155884	2419.085938
554.198914	36.031017
555.155151	145.043167
556.152832	1725.323975
556.179993	57.360222
556.192139	24.378614
557.169922	51.303696
558.150696	262.128418
569.179016	1586.809814
570.167358	31.735037
571.156616	44.800766
571.175354	1282.351929
574.176331	32.728981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217249
PEPMASS=425.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131848-97-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)
INCHIAUX=QQKKPWJFHBFCTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217249
SCANS=5766
41.037502	66.432526
91.053528	472.789429
106.065506	468.690918
117.057251	251.742188
118.064735	1002.179749
118.070076	23.54961
120.079201	149.211533
129.070618	67.877754
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132.080399	186.97998
143.071335	34.649139
144.080078	322.205292
154.063873	61.423801
156.0784	238.412689
158.09407	96.366234
167.072235	173.926727
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171.089951	316.295898
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184.111481	82.933029
196.109802	122.682793
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219.095947	17.823225
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221.107666	557.919617
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325.170227	482.183655
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336.151825	22.64398
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352.097198	53.735207
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353.178589	32.35059
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362.167023	199.786713
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365.165131	655.161865
366.124725	1837.67749
367.171234	25.269556
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376.129364	19.511705
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380.143829	75.053856
380.174927	1121.306152
381.17453	90.378639
381.206421	65.698105
390.156982	33.264114
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393.145752	426.756714
397.174622	62.05632
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398.193939	35.425869
406.155182	75.087761
408.170471	11083.415039
408.247284	21.824394
425.197449	2013.192505
425.216797	42.722767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217250
PEPMASS=316.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1
INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217250
SCANS=5767
43.029449	2821.55542
65.03759	79.928993
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91.054764	27.475578
95.028984	502.675293
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102.033401	59.18391
109.044708	26.682472
117.045288	60.858135
122.040237	7758.736816
123.035362	171.19136
123.049057	22.23811
126.00853	77.439735
132.068161	67.756569
135.048553	89.055046
147.036331	166.932007
153.021164	220.251526
157.047012	42.939892
167.038223	62.875454
170.054352	187.711243
183.060974	429.365448
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192.034454	172.476868
194.027069	18.461241
198.067307	151.148056
209.059967	79.761742
210.069077	174.877991
211.085037	83.663582
224.077362	70.177582
225.082382	121.950226
226.090195	231.305099
234.044434	53.953629
246.048447	1156.548584
261.056335	118.395035
275.061951	161.70311
316.076508	7178.200684
316.098877	80.733444
317.088623	39.469936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217251
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217251
SCANS=5768
43.018383	157.919876
55.054207	103.038307
67.054276	361.525909
69.07077	83.215126
71.048294	340.448303
73.029251	165.485764
77.039192	206.124527
79.053947	789.852722
79.058998	84.765671
81.06955	436.68161
82.040154	70.158394
83.049423	852.314575
85.065468	82.845596
91.054115	874.382568
93.069763	1216.21106
95.085022	390.733093
97.064827	3403.335205
97.074615	21.693726
103.053154	103.743301
105.070572	1649.231201
107.086494	566.631592
108.058205	68.420723
109.065208	404.40271
109.100388	168.431656
111.043358	137.125427
115.053169	122.76078
117.070602	549.429749
119.085197	1145.207275
121.064667	299.820374
121.100327	489.004547
123.080101	855.520752
128.062317	77.407768
129.070312	275.286713
131.085968	541.433105
133.064346	188.734634
133.101776	345.304443
135.079636	349.049805
135.117905	34.496799
137.096573	108.412514
142.077286	81.914833
143.085403	412.713684
145.101105	405.454163
147.079559	135.72377
147.116165	216.917938
149.095901	771.086243
151.112946	53.755737
155.086731	247.468399
157.097763	220.272507
159.079636	139.475052
159.117142	656.25647
161.095139	208.109146
161.132004	178.124588
163.113708	116.464523
165.093002	103.061607
166.078644	50.824017
167.086105	113.96244
167.106766	47.762199
169.099213	376.650513
171.11615	277.007324
173.098389	222.167892
173.132523	273.739685
175.113617	153.892242
179.101761	85.821655
181.10112	116.605225
183.11731	263.115967
185.133011	159.770355
189.125717	158.562241
193.122253	285.567078
195.116043	92.873085
197.131683	80.054962
199.110306	178.559052
199.147278	101.923538
201.125641	64.640793
207.13765	32.600777
209.132904	77.766876
211.112122	50.555309
211.149338	89.242249
219.137405	56.26403
220.141724	97.709061
221.132233	60.641922
223.14827	264.187042
225.126907	13.02177
226.170349	70.457039
227.143219	96.106407
235.146896	54.288586
237.162369	88.040245
239.179886	103.840492
241.159714	29.190485
245.154495	162.342468
251.144318	55.632542
253.160416	72.582542
255.174622	138.74202
263.142151	46.282555
271.16687	67.352554
271.174164	49.132744
274.187103	51.940025
301.196014	146.935623
309.181793	56.129147
309.222504	92.969582
319.203339	101.251892
337.209961	71.963562
337.217407	204.357635
373.243134	230.634766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217252
PEPMASS=632.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F
INCHI=InChI=1S/C22H21F4N9O3S3/c23-14-13(15(24)17(26)19(16(14)25)32-34-27)9-7-35-21(30-9)40-22(33-35)41(38)6-5-28-12(36)4-2-1-3-11-18-10(8-39-11)29-20(37)31-18/h7,10-11,18H,1-6,8H2,(H,28,36)(H2,29,31,37)
INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217252
SCANS=5769
44.049473	220.538437
54.034374	45.509979
55.047218	13.113355
61.039001	35.542564
70.0298	31.506353
77.005165	71.163414
79.053841	136.223907
80.048996	35.990181
81.069595	21.27667
82.02861	80.581017
85.010696	166.239441
86.059975	88.357201
87.026772	44.165512
91.054497	96.827545
95.049736	59.977482
97.011017	269.750702
97.039864	185.461792
99.027603	18.422958
100.021675	73.722694
105.069695	531.130249
108.08287	86.500465
110.019806	52.08247
112.076675	46.813995
115.053513	51.691486
120.081741	56.062649
121.064041	175.390167
123.026115	386.168701
124.076088	29.294834
125.020355	40.50119
125.04258	182.181564
125.083588	37.797562
126.03685	20.003925
131.08699	32.36628
133.064255	175.954636
133.088043	64.104492
139.058289	288.260498
149.041183	96.269951
150.092102	40.999393
164.016159	42.955017
164.054993	43.591587
166.069687	83.018425
167.052368	238.823685
174.091599	42.106548
176.105743	153.558594
182.06424	90.861687
192.046844	20.998022
195.112946	51.049671
209.074341	65.177094
210.060501	60.015423
210.095612	157.081528
226.098038	40.238537
227.08345	434.722778
227.088776	79.336754
228.097153	27.85918
229.079361	31.215319
237.078552	12.716293
244.063126	32.480415
253.100845	140.117188
270.127502	464.681824
300.079926	28.917944
300.086487	55.485054
311.982086	209.982971
314.952301	79.551582
314.96225	582.222412
316.976379	37.739521
331.979919	29.312582
331.987793	74.80616
334.966034	126.815315
338.983093	30.527622
354.986115	70.62207
355.024506	50.547237
362.978241	62.173729
369.972382	20.574034
487.037231	15.464761
521.035339	24.168945
541.031921	38.791954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217253
PEPMASS=654.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162957 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F
INCHI=InChI=1S/C22H21F4N9O3S3/c23-14-13(15(24)17(26)19(16(14)25)32-34-27)9-7-35-21(30-9)40-22(33-35)41(38)6-5-28-12(36)4-2-1-3-11-18-10(8-39-11)29-20(37)31-18/h7,10-11,18H,1-6,8H2,(H,28,36)(H2,29,31,37)
INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217253
SCANS=5770
175.086411	26.806126
179.024246	47.419125
292.110199	632.93103
341.082611	58.236446
539.091736	31.526831
606.062744	43.737682
626.069519	218.234558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217254
PEPMASS=426.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emd-53998 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1
INCHI=InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
INCHIAUX=IZLRMTJLQCLMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217254
SCANS=5771
41.038357	132.0
44.050739	115.0
53.038807	221.0
55.054207	120.0
66.046646	771.0
69.034447	233.0
69.045341	95.0
77.038399	1550.0
77.206657	29.0
77.2743	37.0
78.040047	121.0
78.047997	96.0
78.260437	29.0
79.05426	1264.0
81.032829	152.0
81.045555	259.0
81.068466	465.0
91.053261	76.0
92.024277	315.0
94.031151	57.0
94.035713	98.0
94.04129	977.0
94.15303	41.0
104.050163	86.0
105.031334	62.0
105.045822	347.0
107.904564	116.0
109.065361	905.853088
109.072243	155.146942
111.175636	28.0
122.014626	41.0
122.036865	1115.0
122.059738	17.0
123.035118	108.0
124.872887	11.0
130.06282	42.0
130.078934	152.0
131.069595	67.0
137.059494	2184.0
137.066772	125.0
137.747955	15.0
138.030136	30.0
138.397583	16.0
141.623718	34.0
142.063293	111.0
152.063095	104.0
155.072037	131.0
156.059326	100.0
157.079285	100.0
160.077591	151.0
164.884232	33.0
165.054565	16694.921875
165.065033	601.362976
165.087982	108.0
166.335434	21.0
166.980194	11.0
171.090607	58.0
171.102936	53.0
172.240906	11.0
173.322693	45.0
183.085739	98.0
184.077393	96.0
198.086746	312.0
199.100739	71.0
200.081497	606.0
200.11676	578.97113
210.374359	27.0
216.151825	85.0
219.473434	11.0
228.113815	245.0
246.07518	77.0
260.04834	685.0
260.060516	102.0
260.078674	233.0
260.090912	143.0
262.037292	38.0
288.082184	337.0
290.07547	34.0
296.128052	85.0
299.149261	137.0
322.146271	65.0
324.15686	457.0
324.184784	14.0
324.221527	70.0
326.990417	42.0
337.164825	76.0
349.155304	687.0
366.178772	67.0
366.208801	73.0
366.969604	107.0
367.50235	54.0
425.28479	88.0
426.149506	640.0
457.709229	11.0
596.015869	11.0
766.388367	11.0
932.844543	11.0
1035.006714	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217256
PEPMASS=468.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisentide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
INCHI=InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)
INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217256
SCANS=5773
318.417572	32.581326
357.088379	1513.299438
383.0672	569.340271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217257
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxaprozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217257
SCANS=5774
43.018089	53.626606
45.033863	248.214096
51.023773	53.559948
52.026325	50.166039
55.018112	787.466736
73.0289	891.014893
73.036278	37.912109
77.038612	3718.347168
77.045631	41.071926
89.03949	69.506157
91.054131	864.641357
95.049118	250.762009
101.022545	245.58316
102.046585	493.772308
102.949982	21.778004
102.970001	46.314327
102.977081	16.131802
102.997009	44.612797
103.032867	33.316631
103.042847	21.330065
103.054352	52243.828125
103.06662	454.305511
103.208435	11.832922
103.348038	73.360931
103.354424	45.744976
103.587509	20.732105
103.636757	30.514759
103.696365	15.947346
103.818367	10.014819
103.825584	11.214952
103.876144	17.616425
103.91584	17.212212
103.953522	20.919695
103.995697	23.750515
104.029335	19.907358
104.049789	1298.71814
104.063835	12.15478
104.191559	21.124483
104.216331	13.930227
104.245415	12.564015
104.343132	12.516268
105.033348	520.893188
105.044113	112.031288
115.054466	1693.9198
116.049568	212.437912
116.063179	51.228504
117.069946	2437.977783
117.647438	20.717402
128.049393	284.556396
142.06041	33.452946
151.054031	45.250149
152.062347	234.747879
153.065262	79.506546
153.901764	14.712646
165.069366	169.547653
166.076828	84.866791
167.085403	285.990723
176.061996	49.905098
177.070984	101.565147
178.078308	123.533699
179.084076	28.502407
193.088867	138.239639
194.073425	55.809113
194.096146	78.35537
195.080933	176.072937
204.080704	36.595219
206.09613	2700.967285
206.108398	37.997791
234.090851	3243.44873
235.082962	20.715258
248.108322	105.556923
276.101807	3226.22876
276.11142	31.864784
278.104401	50.552101
294.111725	357.11911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217258
PEPMASS=539.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluticasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF
INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3
INCHIAUX=XTULMSXFIHGYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217258
SCANS=5775
46.285152	60.0
59.029751	66.0
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103.052864	95.0
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137.814331	11.0
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145.063446	185.0
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159.07962	228.0
159.305527	11.0
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168.885223	11.0
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205.064056	72.0
217.108856	82.0
218.634262	41.0
222.986832	11.0
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248.121857	53.0
251.139328	87.0
265.157654	172.0
274.128021	88.0
275.145721	66.0
275.153534	152.0
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278.202271	30.0
290.131622	129.0
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306.16037	92.0
313.16095	65.0
316.155884	59.0
324.14801	68.0
408.275848	11.0
546.139221	11.0
852.454468	11.0
1037.271606	11.0
1148.749023	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217259
PEPMASS=503.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217259
SCANS=5776
65.489098	11.0
159.00238	68.0
263.146942	98.0
278.165588	108.0
280.057434	77.0
295.072235	110.0
295.282715	58.0
402.482697	12.0
462.151978	219.0
503.348846	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217260
PEPMASS=521.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217260
SCANS=5777
39.022972	160.763428
43.018444	315.926392
48.984203	372.041595
50.981354	180.685043
55.055405	214.282074
57.033768	265.295929
67.05397	203.566193
69.032921	213.16188
69.070137	276.815735
76.978951	1504.970337
77.038383	295.754913
78.97496	194.718872
79.054359	556.375793
81.069656	360.915314
83.0858	118.201172
91.053902	1481.333008
93.010651	1390.107178
93.069542	1348.698975
95.012749	12569.479492
95.049408	282.453094
95.085258	741.772888
105.069824	1415.607666
107.04953	351.039795
107.085503	2061.315186
109.100929	418.220886
113.015694	105.715012
113.023941	643.126648
115.053619	373.259979
117.069878	1029.409058
119.02533	226.866486
119.085548	1082.03064
121.064476	5816.324707
121.074188	268.358368
121.101753	528.078674
128.06076	282.928619
131.085144	508.447144
133.041321	203.842865
133.064774	280.110504
133.100189	347.85437
135.080338	4780.033691
137.096985	115.523369
141.071823	131.484985
142.077454	261.512115
143.084518	696.030945
144.092224	152.42981
145.065002	522.551941
145.101089	403.638733
147.079819	4085.772217
147.116867	113.579117
149.095856	308.363708
153.044113	136.847214
155.063766	174.747635
155.08429	402.150818
157.040573	150.19783
157.101273	569.136475
158.071899	335.121887
159.07988	1247.914185
159.118393	115.612
161.058746	173.344482
161.095993	723.052368
163.074158	160.007065
167.025742	109.450546
167.061386	158.434921
167.085449	262.269501
169.042969	122.648163
169.064407	333.493011
169.076263	124.820847
171.057678	713.599548
171.080536	2792.302734
171.089371	210.760193
171.11824	207.800369
173.05658	143.377304
173.09549	1440.323364
175.111954	116.992973
179.064407	141.314697
181.041916	115.438614
183.058441	323.872406
183.078384	286.974182
185.058243	163.806427
185.094574	1341.897705
187.074631	760.653809
187.111832	385.659515
191.059189	204.055359
193.077271	172.727921
195.057434	268.820801
195.117661	330.763458
196.086212	133.5811
197.0952	288.659851
199.112045	284.448059
205.078217	149.796387
207.058487	534.694641
207.080933	159.338837
209.093384	179.906052
210.101883	372.100433
211.112564	543.014954
217.097946	153.519775
221.095978	668.727722
223.112106	1097.943604
226.131516	122.762634
229.076202	152.167786
231.11618	142.671783
233.095795	138.470932
234.104218	313.231995
235.146301	193.853455
237.126358	579.710693
241.086975	106.141647
245.073196	183.753372
245.131348	236.694855
248.119263	604.444763
249.162369	178.922455
259.110535	367.172089
261.065918	147.852646
261.127228	452.441284
261.163361	211.616928
263.142883	4848.400391
272.119019	159.512741
273.12738	388.683014
275.143127	401.247437
277.158325	1861.447754
278.130371	143.263336
278.165924	4446.743652
281.156097	172.423004
288.149475	1027.912476
291.136658	187.632721
291.174988	870.062317
295.172058	164.854004
299.082947	148.592468
299.124573	205.120514
301.159973	1729.460083
306.161682	1120.653198
308.098877	102.1689
313.100922	129.422806
313.135071	173.452652
314.143097	543.316162
319.169037	704.583801
327.114288	121.05999
327.152252	620.129028
337.135651	1055.550903
355.145447	2099.590088
373.182739	229.1035
391.120941	178.103302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217261
PEPMASS=514.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32)
INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217261
SCANS=5778
54.870235	11.0
90.873505	11.0
131.010605	323.0
141.010513	227.0
142.067032	90.0
143.073059	1633.597534
143.085342	11.0
144.1073	26.0
162.991943	93.0
164.98912	83.0
165.001221	114.0
165.05368	284.0
165.869873	11.0
174.233673	11.0
182.06073	121.0
194.096039	134.0
197.053879	106.0
208.077576	126.0
222.091827	105.0
234.089233	197.0
235.012039	195.0
237.009872	78.0
252.104538	151.0
264.054749	88.0
264.61908	11.0
271.013855	175.0
273.018768	86.0
273.076843	338.020599
274.080994	389.835815
291.041931	103.0
372.071899	52.0
414.085175	447.0
415.069763	26.0
415.117767	72.0
416.084442	137.0
416.097382	108.0
435.709229	11.0
518.772095	11.0
588.463257	11.0
745.351257	11.0
974.73114	11.0
987.127075	11.0
1213.778442	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217262
PEPMASS=492.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32)
INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217262
SCANS=5779
41.039143	104.198311
55.017807	808.237244
57.076389	138.375671
75.023392	97.206459
77.038437	913.206055
89.038635	94.084129
99.043571	198.124359
102.045776	133.225494
107.047119	82.201263
110.035873	535.052368
111.697891	43.189899
113.01516	271.953247
115.054382	2497.033691
115.858124	27.435307
116.04966	748.770569
125.015373	1757.734497
127.011627	340.13269
128.04921	1113.899902
129.010651	138.637039
129.057144	1125.776733
130.06459	1882.63916
130.074295	139.669937
139.031418	268.430695
140.04982	728.231445
141.010025	21587.052734
141.02272	136.944077
141.029129	109.970093
142.065247	12997.953125
142.659607	25.21467
142.855103	33.965843
142.958359	21.059275
143.007065	4197.062988
143.037827	191.612549
143.052368	318.989319
143.061234	121.982956
143.072952	248334.640625
143.087341	9281.188477
143.207489	52.554684
143.267639	48.553795
143.360504	30.870228
143.409592	26.789194
143.419434	440.96637
143.427139	522.986084
143.589279	22.681444
143.665878	23.592501
143.689896	40.728825
143.708603	53.418095
143.782043	25.675983
143.791382	36.870876
143.838547	26.38131
143.927505	29.68844
143.985931	23.809801
144.028748	101.922981
144.151749	28.920321
144.314041	35.927319
144.322357	72.759911
144.333771	34.204075
144.390564	36.281773
144.538651	25.824705
144.575668	40.082714
144.588394	20.963984
144.636108	28.045341
144.893845	33.748543
145.050507	410.140686
146.059738	129.782578
147.062042	100.668098
153.011139	1229.736938
154.011841	185.147003
155.008545	207.494919
156.078873	176.496902
157.006226	202.839935
159.080597	220.550217
160.076233	741.00885
167.071716	577.900208
168.080444	514.289917
169.042465	232.753036
171.038696	217.145584
180.081573	737.577209
182.096756	85.439819
192.08197	557.716736
194.096497	927.961182
195.0578	859.030579
195.104767	786.187683
206.095184	471.282684
207.102768	106.455025
208.077927	196.281311
222.091843	474.335144
223.096893	213.312378
233.083649	45.827717
234.090927	3570.219971
236.071457	147.061844
250.086624	9441.411133
251.093918	36661.84375
251.112961	126.87397
251.563187	36.499069
252.121506	96.512703
252.41835	43.517635
252.530106	32.105446
264.105438	194.275772
282.068634	312.434631
283.076355	268.649841
306.151581	190.087875
372.077942	79.43763
374.095032	355.787506
391.090973	430.522736
392.105164	9051.314453
392.121735	70.550842
395.096466	20.983377
446.150757	139.437653
466.158325	35.687553
492.157166	1411.608643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217263
PEPMASS=467.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127063-08-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1
INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31)
INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217263
SCANS=5780
42.034073	83.025017
56.048824	212.59259
71.084694	39.800392
79.053535	173.427963
81.069489	185.601944
87.017036	70.665337
98.096146	1420.656494
103.053459	443.348206
105.069885	29391.103516
105.080704	182.000504
105.084801	47.667015
106.379433	16.866344
107.047722	640.28595
109.0672	60.498341
119.086365	132.925903
124.074356	63.34103
147.11644	743.545044
189.127014	688.641174
235.132446	72.984344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217264
PEPMASS=365.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=903499-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
INCHI=InChI=1S/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-20(15-24-13-11-22-12-14-24)23-17-8-4-3-7-16(17)21(25)26/h3-10,22H,2,11-15H2,1H3
INCHIAUX=OBWOSMGNXYUDFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217264
SCANS=5781
35.108818	51.105526
39.02396	86.64312
39.775005	118.903061
42.034275	1117.205688
43.055336	43.119846
44.049603	5582.822266
44.056408	111.527817
56.049397	24246.162109
56.057545	136.204819
56.270035	17.281462
56.707108	17.963749
57.096127	13.201632
58.065109	554.065002
68.04866	297.106384
69.045258	101.243843
70.01593	40.608574
70.06485	34506.996094
70.073181	438.435394
70.075256	64.243217
70.30677	30.938162
70.519089	27.878094
71.060654	728.981445
72.080269	821.566284
75.609726	12.109096
82.064247	243.339966
83.059731	666.183167
84.068161	6991.26123
92.024857	148.877029
92.049706	98.463257
97.075333	339.428558
98.083954	83.088943
99.017616	181.36496
99.038933	38.039646
99.063072	87.203766
99.070557	76.178848
99.080208	48.184292
99.091484	102162.367188
99.103462	1290.810669
99.380867	226.862411
99.387268	130.854126
99.394997	31.789679
99.520622	36.090393
99.781761	11.01656
99.789726	18.820707
99.874908	33.123234
99.95755	20.239443
100.013565	29.844845
100.061775	19.883116
100.088921	909.743225
100.270142	13.000381
108.043892	117.975189
119.036217	1071.123901
132.043396	311.290375
133.048691	57.434147
146.059372	574.249634
148.036377	126.611069
239.085938	188.635818
251.08136	172.398026
252.08371	77.826324
267.113007	3970.2854
281.12561	121.724007
296.139587	29.077692
322.152557	302.410461
323.156555	118.19429
363.178192	24.64982
365.196472	5431.649414
367.1073	13.201632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217265
PEPMASS=340.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
INCHI=InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2
INCHIAUX=GBOQUHPYCRYKGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217265
SCANS=5782
56.049	30.301945
98.095299	105.654335
126.045631	138.4561
131.047882	100.983284
151.041611	699.496094
154.040527	185.458054
167.036133	136.146225
168.041031	65.976601
169.028305	472.059601
179.03685	3883.891113
179.055725	60.693523
180.028961	53.831539
197.046432	96.339684
200.036194	73.236961
211.061981	397.903748
222.055511	81.660164
223.062668	6251.331055
223.07959	114.65992
225.029724	2933.523193
226.038727	66.11795
239.055542	108.70005
269.055634	30231.564453
269.075806	134.24704
270.071564	47.45731
270.378326	25.202263
270.753113	16.005745
340.128052	583.94989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217266
PEPMASS=424.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-671818 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
INCHI=InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
INCHIAUX=IDCKXHIGLKQWMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217266
SCANS=5783
43.031158	68.651634
56.049103	256.832977
58.039703	108.974052
60.055122	141.588913
72.055054	122.378708
76.050316	2270.814453
77.070908	55.16058
83.059921	1925.328369
84.056625	90.878273
85.052017	250.981247
91.054237	698.977234
94.053459	114.414886
102.065437	275.93158
108.055458	68.127838
109.044739	381.854889
110.070488	94.623871
111.053284	157.882858
115.052818	68.417572
117.055611	126.438011
119.092453	1655.529297
122.052917	118.292213
129.06926	120.56723
135.059341	707.142517
136.050491	62.471188
138.064514	137.1604
140.050247	67.970543
142.061981	51.903454
148.054016	76.30336
149.058807	146.465851
156.080505	137.44455
166.059906	87.134651
167.05957	385.473633
171.054581	67.515633
181.07634	153.411087
183.094742	47.156826
196.09082	58.727566
203.097855	77.829964
208.085785	703.567627
210.102966	1437.316528
210.116287	21.871593
224.081558	78.792702
226.096268	486.389099
230.108109	1391.308228
230.122772	65.425262
231.10408	95.673828
237.091354	67.682579
238.097443	5070.490723
238.1129	18.045946
247.105301	61.895332
250.114609	2527.574219
251.138412	38.625294
258.104187	967.339844
265.109894	253.563385
265.143311	28.128311
266.092621	3184.723145
278.109772	3034.413574
278.124969	35.631252
279.102081	83.749969
281.10672	111.946732
286.098663	955.159363
291.122986	107.626877
296.127563	34.503517
306.104462	5849.125977
306.119232	110.489555
309.13446	2630.632324
327.141479	166.044083
329.139465	373.816681
342.155334	149.669464
347.155762	52.72662
349.147827	84.832901
362.164093	60.122391
364.158478	35.213963
366.162781	117.712013
384.175415	92.773209
424.188293	173.04303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217267
PEPMASS=321.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odalprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1
INCHI=InChI=1S/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3
INCHIAUX=YRSBGQIQVSGCJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217267
SCANS=5784
21.346943	128.0
38.665962	92.0
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119.047539	36.0
120.586197	85.0
121.063683	255.0
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128.061325	821.884949
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141.070099	815.898315
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165.060898	123.002319
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165.080688	77.0
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166.1297	27.0
166.32814	23.0
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178.077347	20155.150391
178.09407	118.0
178.882278	34.0
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179.433075	53.0
179.491974	27.0
179.85199	52.0
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180.581512	30.0
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192.62471	106.0
192.958374	79.0
193.017288	115.0
193.082748	114.0
193.101364	39582.25
193.119858	25.0
193.248642	47.0
193.283585	41.0
193.685562	24.0
193.912964	28.0
193.939209	39.0
193.947952	27.0
194.022324	35.0
194.039825	46.0
194.046387	26.0
194.07547	113.0
194.166748	26.0
194.21489	27.0
194.341858	57.0
194.499542	35.0
194.57402	48.0
194.604691	23.0
194.681381	26.0
195.139664	103.0
195.253769	24.0
195.457932	73.0
195.495255	32.0
195.574326	50.0
196.152405	36.0
197.094452	148.0
205.073242	189.0
206.075317	152.0
221.097076	109.0
251.220551	49.0
253.122208	12362.862305
253.140152	142.0
254.141556	39.0
254.15657	30.0
254.22168	53.0
254.602463	27.0
254.986023	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217268
PEPMASS=569.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-7944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)c2ccccc2C1C(CCN1CCC(c2ccccc2[S+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3
INCHIAUX=JYCLPXSCZKCIMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217268
SCANS=5785
34.135593	20.379084
42.034214	241.193954
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115.054504	19.425194
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119.049225	37.763882
128.047897	55.320183
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130.06488	43.892162
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132.081192	30.937019
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144.078735	27.055025
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175.05864	26.571987
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184.991608	78.041389
186.989166	62.455505
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191.086655	19.31567
192.086655	45.621605
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195.061844	26.91049
204.0849	413.73175
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206.097702	53.417393
209.072586	24.777622
209.087173	781.210999
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218.030624	25.587622
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219.111542	25.424021
220.116714	163.822128
221.087173	220.550705
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222.112183	31.312122
224.090576	61.050392
230.050125	27.181156
236.110809	1042.113403
236.115524	26.511663
237.117432	21.723019
242.045914	30.994251
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244.046127	84.753769
274.999268	28.939178
275.007233	33.002777
277.000366	23.327402
289.02063	20.234972
305.028564	30.394575
318.044769	830.03894
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318.056274	48.267395
319.040039	31.118227
320.042023	519.249084
320.059113	39.852169
346.058838	30.128836
346.075531	6882.813965
346.087494	67.125519
346.114166	19.394154
347.095398	24.336426
347.102722	80.58548
348.072845	4304.708496
348.091034	70.213112
350.069489	363.505463
374.135071	23.297445
376.057465	35.46627
376.063538	22.417894
376.070923	41.339138
377.080078	28.210928
378.064667	74.327415
378.081085	29.113228
389.110504	21.106974
392.100281	6773.817383
392.126831	34.078121
393.128693	23.765135
394.060364	20.67132
394.073151	24.887024
394.07962	408.562866
394.096649	4870.116699
394.112335	47.110283
394.12207	75.293892
394.129425	20.184282
396.078735	333.198883
537.147644	37.038059
537.152039	55.236568
554.140686	25.296701
554.151733	147.947495
554.156189	1699.158325
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555.180603	42.658943
556.133362	116.206299
556.152527	1475.664795
557.170288	33.1852
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569.177673	1225.08667
569.184143	90.386337
571.171936	443.83374
571.178528	751.416931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217269
PEPMASS=345.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clorotepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2Cc3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
INCHIAUX=XRYLGRGAWQSVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217269
SCANS=5786
43.018288	67.285538
58.064236	45.74984
70.06488	79.828255
77.03788	84.525757
101.106911	1000.129944
111.042419	80.554558
165.069382	1671.036133
165.083832	15.051539
176.063889	46.979279
177.068253	39.627865
178.078262	375.028595
208.032684	75.327667
209.041229	855.950195
210.036606	20.183069
210.050278	11733.829102
210.07016	66.014565
210.929825	24.751078
212.039032	3431.484619
214.03627	315.995636
245.018478	25113.59375
245.037735	113.571762
245.148788	13.679568
245.284927	29.846628
245.478424	24.703981
245.998993	22.06424
247.028275	43.743591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217270
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxaprozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217270
SCANS=5787
45.033646	361.432678
51.023014	55.401844
55.017521	660.140137
73.028244	830.428101
77.020638	72.450363
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91.05378	832.997314
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101.023727	141.327332
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102.046257	158.210281
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103.25251	56.597965
103.347221	23.013718
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104.013573	13.677212
104.049194	1426.428345
104.185776	33.736774
104.214874	23.427374
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128.049942	316.308716
152.060638	215.359665
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165.067612	127.449287
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177.070923	220.67041
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193.087112	23.45322
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195.081131	78.904694
206.096161	2515.091797
234.091583	3084.962891
249.112167	32.938255
276.100952	2414.830811
277.116638	60.114979
294.110565	181.281677
295.113098	38.745579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217271
PEPMASS=367.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bepridil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
INCHI=InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217271
SCANS=5788
35.515865	27.185635
41.038464	126.990234
42.033928	639.034607
42.039062	58.868263
53.037983	59.325432
55.053909	1049.975342
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85.070007	52.089046
85.077271	200.20816
85.112534	26.800119
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85.446121	29.91794
91.027328	34.49086
91.053833	11504.56543
91.062561	136.429886
91.06926	109.357063
92.006691	13.416194
92.064232	19.085455
97.084526	29.951141
98.096092	688.264404
106.062584	83.422997
110.095863	2143.393555
110.107101	31.89257
112.111969	354.718933
114.091095	1032.245605
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117.068558	70.985565
118.065216	277.111603
120.080643	254.549973
128.06131	42.834999
128.104187	84.353638
130.062668	65.626213
170.153503	1048.110596
184.169937	5524.09668
184.18251	42.523769
196.112488	2128.138916
196.124908	35.702229
222.128448	192.601044
367.274323	49.349125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217272
PEPMASS=539.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluticasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF
INCHI=InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3
INCHIAUX=XTULMSXFIHGYFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217272
SCANS=5789
55.053516	182.689987
58.995323	83.138901
67.055153	286.656311
69.035065	140.884384
69.069206	84.840385
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79.054321	305.97406
81.071075	120.333977
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91.053474	628.831055
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93.069672	563.719238
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95.026375	83.808754
95.085159	202.419891
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103.055107	145.43869
105.069702	704.759033
107.048813	175.197037
107.085175	1971.763306
109.043541	105.459389
109.06382	102.075592
109.101219	488.355408
111.060097	139.0849
113.023094	455.709198
113.075081	182.336273
115.053665	180.235977
117.070412	342.479553
119.085411	876.845642
121.064468	5809.828125
123.043358	68.52491
123.058846	86.385773
125.076599	224.572174
127.092087	111.596046
129.068619	103.181763
131.047394	67.624115
131.084885	639.905518
133.048279	154.437729
133.064987	548.579163
133.102219	275.152069
135.043564	139.763763
135.080307	1186.077759
135.115051	72.311417
137.075363	124.181358
139.056229	1143.427002
141.069702	104.691734
143.083588	106.762321
145.064987	809.429504
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147.079544	367.45166
151.054993	233.180405
151.090912	620.781738
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156.093369	110.975357
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159.062683	145.011551
159.080353	771.233948
161.060272	141.994904
161.096481	87.832405
164.061157	74.754921
164.098724	73.285416
165.069748	183.06369
169.064926	174.900253
171.080276	1213.570435
171.093613	62.280071
173.058914	147.144348
173.076691	59.08128
173.096054	365.096924
177.069702	313.484436
179.048065	132.884247
179.054443	192.200394
179.087738	2044.946777
179.106308	79.31749
181.08313	90.737679
185.043182	151.027695
185.060059	680.854797
185.096344	297.125854
187.092422	111.265045
189.070984	239.691437
191.085724	95.792526
193.084183	69.928558
195.081345	123.080154
197.096344	72.481964
199.075317	71.441284
199.091766	173.186859
203.087036	77.471451
205.067123	1524.977051
205.082352	68.766823
205.102264	156.421204
209.097534	130.135635
219.111267	71.28714
222.102295	141.703918
225.07579	89.386055
225.088638	77.962898
225.129089	89.645218
235.11142	108.192833
237.089325	138.203384
237.128479	170.454086
239.0867	69.922752
239.101776	66.026352
245.078278	132.208908
245.097061	172.236893
247.149597	589.893616
249.128036	368.260651
251.14299	813.65918
253.102722	84.700867
257.130463	106.025253
259.147675	81.001541
260.12085	482.453644
265.158539	2366.601074
273.128265	83.521629
275.142944	2717.070312
277.105682	69.866653
277.159058	283.156952
278.131104	74.966988
281.135803	100.98262
285.126526	102.648087
285.164062	212.763901
291.137512	67.571999
293.15332	2716.556641
293.166595	121.975395
294.162262	107.4543
295.148926	1453.426147
303.137512	345.527649
311.144989	83.506943
313.160675	1306.06543
314.173248	85.119385
315.154022	318.251221
321.148682	191.045013
323.14978	87.677299
333.16507	194.963989
338.112244	59.389805
339.139984	117.239563
341.135559	145.288971
359.14978	89.556778
361.1427	471.903809
361.159973	99.642181
370.137299	59.734081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217273
PEPMASS=493.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32)
INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217273
SCANS=5790
44.0494	654.679016
53.039196	302.118042
69.033638	405.717316
83.048691	102.358376
84.044411	3748.06958
96.043762	1315.89917
102.054901	3248.064697
110.029121	87.738976
126.054604	2085.88623
129.066055	1291.594971
138.054489	6491.410156
144.065903	2552.681396
144.0811	13.337594
230.103256	188.198792
258.098694	177.201614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217275
PEPMASS=515.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32)
INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217275
SCANS=5792
46.054657	11.0
131.817337	11.0
170.061813	58.0
193.102402	74.0
219.481995	11.0
260.987335	135.0
280.884857	90.0
312.116547	383.51123
313.104065	103.0
341.172455	47.0
470.174225	81.0
473.186157	105.0
476.300262	11.0
482.428009	11.0
498.171112	32.0
504.23645	11.0
515.195496	1105.0
517.527222	11.0
727.773071	11.0
766.857422	11.0
790.258667	11.0
862.664673	11.0
1040.166748	11.0
1114.513306	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217276
PEPMASS=441.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftezole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12
INCHI=InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)
INCHIAUX=DZMVCVMFETWNIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217276
SCANS=5793
24.680286	11.0
44.978107	43.0
55.028553	458.0
56.02459	127.0
57.044895	85.0
57.733795	131.0
65.037712	399.0
68.04937	292.0
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70.040901	116.0
71.024902	77.0
72.922264	154.0
72.996719	174.0
73.18	13.0
74.007278	129.0
78.031548	126.0
78.044037	119.0
80.049103	454.0
82.030014	118.0
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85.010704	298.0
85.0401	119.0
85.363388	11.0
85.704735	66.0
86.005981	136.0
86.379265	41.0
89.203171	11.0
92.036324	97.0
93.057083	209.0
93.975082	104.0
94.039505	191.0
94.904594	15.0
95.059196	170.0
96.055733	786.645752
97.010094	582.0
97.040192	90.0
99.011925	45.0
100.006798	110.0
100.011513	92.0
100.04921	90.0
105.044495	198.0
105.065422	122.0
107.060272	569.0
108.055016	104.0
109.013847	96.0
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112.020691	991.0
112.039917	366.0
113.000038	51.0
113.016228	200.0
113.172066	43.0
114.035858	31.0
118.052277	118.0
118.973862	98.0
119.059532	233.0
120.053856	121.0
120.067856	721.0
122.007301	422.414429
124.021339	653.0
124.035767	92.0
124.051514	178.0
124.689072	39.0
125.999069	101.0
126.006126	85.0
126.013176	70.0
126.036095	228.0
128.015106	99.0
128.027542	61.0
129.028229	98.0
133.063751	190.0
135.05574	103.0
135.079468	111.0
137.012131	98.0
138.037994	121.0
139.006653	24.0
139.030304	296.0
139.06221	96.0
140.013977	101.0
140.025116	91.0
141.04715	247.0
148.061966	113.0
150.024933	169.0
152.015335	245.0
152.04631	115.0
152.17804	53.0
153.048569	840.851685
155.52681	42.0
156.011063	968.0
157.032669	96.0
161.081314	65.0
164.053116	113.0
165.979919	72.0
166.042236	232.0
167.033813	34.0
176.028473	102.0
178.042252	633.0
179.027252	64.0
180.058456	199.0
184.989685	69.0
185.034546	101.0
194.037643	84.0
207.020187	127.0
208.03833	93.0
208.060989	91.0
221.05072	88.0
222.025543	35.0
225.040588	110.0
250.029572	81.0
303.441772	11.0
397.130341	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217278
PEPMASS=452.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217278
SCANS=5795
55.053345	71.072723
67.054413	91.9049
68.048927	168.834213
69.068649	134.24823
72.043983	3877.93042
79.054482	124.804794
81.056305	170.7173
84.080559	169.147141
94.066246	180.707932
95.048988	121.162979
96.08049	3104.226562
105.043961	48.782368
106.067039	84.230927
108.081291	195.232086
112.083641	60.529747
124.077118	86.636406
132.055527	448.697174
134.070648	37.477058
147.065948	338.892639
149.082138	1589.580566
161.081009	4443.05957
161.096008	83.586967
161.336563	18.530678
162.250748	15.415789
163.10054	51.61924
175.098801	65.737373
181.096924	1531.682495
182.136566	14.754359
187.099243	135.197647
193.08493	11.89033
197.086197	52.816765
199.099365	107.025223
213.113297	793.070007
215.12796	1994.256958
225.116028	195.540482
227.127655	827.523193
229.145081	190.855331
243.124191	6213.688477
243.13649	40.410343
243.143875	160.463974
244.140045	77.505524
244.155655	2871.047119
254.14032	546.468079
257.1315	97.459885
272.150208	5635.055664
403.187683	18.25547
423.213226	761.796448
435.213989	359.475952
452.239624	1549.667603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217279
PEPMASS=537.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2397732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1
INCHI=InChI=1S/C25H23F3N10O/c26-25(27,28)23-31-8-2-19(35-23)22(39)36-9-3-17(4-10-36)37-13-24(14-37,5-6-29)38-12-16(11-34-38)20-18-1-7-30-21(18)33-15-32-20/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,30,32,33)
INCHIAUX=QFPGZAJRDFHPCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217279
SCANS=5796
39.023758	89.3246
41.038456	178.693329
54.035633	175.956268
55.053848	276.359314
56.049278	308.152405
57.070919	31.988491
65.038727	613.408997
66.033401	483.931396
67.02916	176.626816
67.054062	6029.984863
68.04924	804.734375
68.994415	237.7211
70.064751	601.644775
70.072815	66.07135
80.049042	330.3526
81.044563	444.91684
81.056076	70.923622
82.064514	2274.261475
82.070747	57.800819
83.048805	159.690369
83.064651	50.183868
83.072762	5137.692871
83.08065	44.622875
84.080925	1553.974365
85.065086	108.087807
92.053741	78.475998
93.04435	428.182526
94.064644	1018.723938
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103.05352	34.917835
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133.075821	648.473145
135.091034	4021.213867
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137.1073	57.963966
144.055344	163.82959
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144.085327	67.001854
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198.077316	197.784058
202.058762	77.595352
204.037735	5532.404785
205.034088	43.705982
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218.051208	279.40213
224.093826	86.789566
230.054016	504.956451
230.090942	83.498779
236.09436	90.58474
240.07695	93.639732
251.103668	6803.319336
251.112747	71.227859
252.093109	67.238472
256.068085	655.600647
256.079041	84.592995
258.08493	8473.505859
258.098053	69.371933
258.792145	18.080561
263.103455	177.9496
280.130524	742.940735
324.110016	69.317085
325.123718	40.31089
332.158844	112.848358
352.136597	1918.833862
443.157135	39.557144
454.134766	2263.682129
455.120575	46.390549
455.132812	230.732025
496.182648	113.355019
537.172852	109.559738
537.20752	29132.138672
537.234863	255.844635
537.249084	29.064312
537.323242	31.621996
537.365051	17.221106
537.388245	15.356342
538.115295	44.236385
538.133789	55.335541
538.172668	27.958199
538.263	36.641258
538.411926	31.149845
538.449219	17.861351
539.330078	20.632889
539.860962	18.326138
540.69928	23.135023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217280
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGX-523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1
INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217280
SCANS=5797
42.033901	579.83728
44.980213	87.418716
51.023014	62.668877
52.020802	154.282944
64.018631	86.526947
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68.978439	678.113586
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102.034058	393.082428
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104.035767	281.131042
104.049484	98.957703
106.040611	305.214294
106.050194	310.182159
108.055122	890.393372
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119.047386	408.405365
119.060226	3400.718018
125.015076	107.823944
128.04895	270.944153
129.045074	95.878609
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129.06926	35.088585
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132.041489	671.64325
132.055984	1196.552856
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137.015808	124.882133
143.061523	284.261444
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144.055267	1505.979492
145.050385	232.055283
147.070023	291.554047
154.064682	141.506256
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160.020981	15955.306641
160.035828	28.885094
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161.013535	44.412964
161.06337	12.653873
162.007584	33.861771
162.014679	123.84948
162.037018	118.128456
168.06427	42.787338
172.021698	47.230934
172.062607	62.842888
172.070251	128.180283
172.075302	30.754015
173.064331	105.659302
185.01532	274.487671
185.057404	128.383545
187.03299	217.930618
192.068924	136.306564
198.039444	331.660645
199.072998	217.435974
200.03006	193.031296
200.080933	1933.57605
202.043533	659.371277
211.033859	65.821236
225.051147	84.382111
231.044662	882.914429
253.053604	368.335785
263.037964	1039.976562
265.054138	277.315308
286.111328	84.792297
292.065399	372.708069
294.06073	109.033539
318.077026	335.103333
328.127258	81.794624
329.055939	100.342979
330.082397	62.085579
331.083282	42.720684
343.075378	131.671463
360.101929	12949.394531
360.126495	45.806854
360.136719	12.045272
362.159454	25.296463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217281
PEPMASS=366.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1852469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1
INCHI=InChI=1S/C21H23N3OS/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18/h5-11,14-15H,3-4,12-13H2,1-2H3
INCHIAUX=MXUKTKBOQPYUCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217281
SCANS=5798
42.033749	19.273012
44.049736	2160.332275
44.055481	87.365196
58.06168	41.753719
58.065475	737.132446
70.065132	142.467087
70.067429	29.646204
72.08091	3720.402344
73.076111	65.110168
74.096664	107.80365
80.049202	24.761044
95.049713	13.347321
100.111855	10114.990234
100.123413	46.670624
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124.021774	33.81868
131.045822	24.1208
133.065414	22.517988
149.015701	27.065577
251.067017	44.105145
267.059326	256.220123
293.074371	668.946533
293.084351	67.902779
364.148407	104.018379
366.163635	1190.698975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217283
PEPMASS=425.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131848-97-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)
INCHIAUX=QQKKPWJFHBFCTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217283
SCANS=5800
91.054306	1008.8172
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115.054184	83.075348
117.056793	227.317368
118.064575	1823.615112
118.078201	17.093704
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154.065155	106.548531
156.072159	75.696625
156.085159	77.263138
158.09671	161.99762
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169.075043	375.818237
170.09671	307.806793
180.079117	167.261902
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182.094971	326.079437
184.112244	88.640305
191.070633	126.032852
194.097855	90.835052
196.109802	57.690987
197.06897	55.414391
206.097092	337.250122
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222.115601	64.910645
225.066956	38.038357
227.082672	130.979843
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234.091232	571.017639
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260.10733	248.688477
262.071899	71.346588
263.081818	903.940552
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272.107971	266.468353
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283.081787	37.656368
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321.136475	121.313553
322.148682	138.319183
323.118225	93.920433
323.154053	2260.851562
324.109924	22.265532
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326.16626	34.453419
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337.132233	73.658348
337.152222	55.483807
337.16095	407.439728
337.169495	2806.274658
338.13028	25.325666
340.180847	855.351562
342.200165	34.817074
348.124268	122.920593
348.150635	43.035713
350.139282	57.311577
351.098267	198.386307
351.146423	132.361359
351.158966	47.122154
352.109375	539.911621
352.170288	77.718506
352.179565	1483.901978
361.154694	69.133118
362.162628	130.071609
363.149017	678.77478
364.18457	26.030161
365.165771	729.22583
366.122528	2011.919189
367.148163	118.546249
368.177002	287.26886
369.20697	560.144592
379.122772	33.61417
379.135559	127.161774
380.175995	1539.672974
381.173004	58.777359
391.14502	242.426697
392.149475	306.818024
393.146301	340.328125
396.167877	183.554077
397.201233	961.278625
397.218567	82.640221
407.161011	65.450226
408.170197	15214.930664
408.190155	329.813965
425.197479	2953.789307
426.184692	32.33952
427.235535	32.300976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217284
PEPMASS=316.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)nn2)cc(Cl)n1
INCHI=InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
INCHIAUX=NCWQLHHDGDXIJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217284
SCANS=5801
42.023193	33.100533
43.029068	2549.816895
77.038582	45.766747
95.028732	940.543457
102.032333	87.531631
109.044792	67.510201
113.038956	98.300995
117.04361	39.381248
122.03968	7728.986816
122.047813	42.325756
122.053169	67.680069
122.059807	76.477654
123.034279	276.427948
126.009094	64.962326
130.042435	65.214973
133.045822	41.561085
147.034317	101.299805
147.054962	43.443798
153.021744	182.111816
157.043701	61.474525
160.990601	22.776543
167.037964	104.019577
170.039902	87.107742
170.052444	381.01059
170.067764	43.668392
183.060959	185.219269
183.067841	22.03174
190.062149	75.182304
192.032654	375.778564
198.072037	198.733826
209.965347	61.996296
210.060852	44.509476
210.071304	158.294983
225.082626	131.429901
226.083191	26.65143
226.092621	210.300079
236.076889	86.288757
246.035599	158.176392
246.047607	1159.2854
248.04303	165.410873
261.058685	95.376091
274.054138	26.149208
276.062408	46.13866
299.048035	52.015438
316.075165	6239.24707
316.089844	114.038048
317.083282	18.768705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217285
PEPMASS=373.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217285
SCANS=5802
39.023251	64.408981
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55.017395	255.026093
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257.188782	86.846268
267.176544	38.099834
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309.221436	81.915466
319.208038	130.578964
337.215698	213.83226
355.224579	106.306671
373.235657	156.27121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217286
PEPMASS=375.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=griseofulvin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(=O)CC(C)C12Oc1c(C2=O)c(OC)cc(OC)c1Cl
INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3
INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217286
SCANS=5803
55.055107	34.666424
79.021103	36.413177
85.063271	55.753139
105.009026	16.376606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217287
PEPMASS=632.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F
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INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217287
SCANS=5804
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634.334534	65.0
716.377991	11.0
753.063477	11.0
1203.774658	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217288
PEPMASS=426.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emd-53998 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1
INCHI=InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
INCHIAUX=IZLRMTJLQCLMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217288
SCANS=5805
43.017818	36.121151
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105.03241	81.463608
107.050484	121.857193
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122.036217	579.577759
122.045242	24.116552
131.07486	40.773335
137.058594	1174.606445
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142.051514	16.339933
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171.103928	177.872406
183.066406	40.524769
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185.071854	69.706451
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198.091141	174.594345
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200.081573	258.070251
200.111832	15.699263
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228.111588	109.499031
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288.076477	71.925308
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324.15863	548.157043
336.161957	96.505547
349.154968	352.126556
349.17926	16.159342
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350.168274	24.980228
366.17334	51.879971
366.181824	364.099487
367.190277	98.197533
426.148621	246.280472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217289
PEPMASS=468.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisentide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
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INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217289
SCANS=5806
20.240522	11.0
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54.855175	11.0
62.483013	11.0
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354.591431	11.0
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366.27066	38.0
372.67984	11.0
383.066833	953.668213
383.080719	80.43383
413.176575	11.0
468.154846	388.0
470.15036	98.0
796.221497	11.0
817.115356	11.0
834.373596	11.0
888.091675	11.0
1072.385376	11.0
1206.675415	11.0
1267.256348	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217290
PEPMASS=446.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisentide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
INCHI=InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)
INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217290
SCANS=5807
69.069687	179.794266
77.038406	1133.426392
79.054314	356.158295
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120.020233	137.775284
120.080101	68.599678
121.064697	161.120972
131.059738	54.693485
134.035416	74.222221
134.059998	63.022415
134.096024	115.184708
134.536041	49.059334
134.951813	34.304073
135.035477	13.968449
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135.055054	186.866745
135.059387	11.661106
135.111145	11.191968
135.383545	11.34735
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164.070786	181.876007
167.016754	172.139832
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184.044022	29.486118
193.066162	29.651836
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196.087708	40.693611
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212.037674	122.2407
222.090378	40.813538
226.120972	22.410284
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236.108887	42.542519
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237.106445	30.362053
254.118591	914.827637
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255.115845	37.242455
270.103943	56.948261
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271.107758	64.208832
318.077026	24.650152
335.094147	11.369446
335.105499	1374.605469
336.088623	24.1432
336.0961	18.17646
337.092255	32.08585
361.08551	791.81842
362.099274	28.284096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217291
PEPMASS=503.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217291
SCANS=5808
54.349171	11.0
79.056007	71.0
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223.119781	118.0
315.130524	59.0
351.210205	50.0
474.239014	11.0
501.239624	76.0
503.362183	81.0
697.834961	11.0
815.428162	11.0
1077.328491	11.0
1086.027222	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217292
PEPMASS=521.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217292
SCANS=5809
43.01717	391.200317
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355.145508	1819.156494
357.147522	240.761963
373.162079	73.477592
373.180267	106.794128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217293
PEPMASS=492.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217293
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493.166901	88.518799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217294
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=903499-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1-n1c(CN2CCNCC2)nc2ccccc2c1=O
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INCHIAUX=OBWOSMGNXYUDFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217294
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267.112305	2883.930176
365.197479	4491.589844
366.186859	91.540726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217295
PEPMASS=424.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-671818 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCON=C(N)N
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INCHIAUX=IDCKXHIGLKQWMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217295
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384.179077	324.75531
404.18158	73.398544
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423.231689	46.387508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217296
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016217296
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571.176575	1228.150879
573.164612	64.484848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217297
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clorotepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217297
SCANS=5814
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217298
PEPMASS=367.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UIEATEWHFDRYRU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016217298
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217299
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluticasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217299
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217300
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143.087112	1468.76001
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143.426407	90.269669
143.950516	21.544945
143.977768	19.539345
144.058807	27.820219
144.323013	12.634836
144.498367	18.174179
145.051849	233.353699
153.009659	843.241943
155.02504	75.758339
156.089432	92.09549
157.006592	451.635895
167.074417	233.252594
169.039474	129.426773
180.081726	200.207794
192.082001	393.461456
194.096771	405.078888
195.05806	221.050674
195.101822	163.786346
199.015778	115.353958
205.088699	114.0056
222.090775	373.363678
223.100021	260.106689
234.092331	1558.124878
250.086472	5576.291504
250.909286	64.179779
251.094025	23583.757812
251.554062	11.365164
251.576706	22.831421
251.894089	31.56175
252.117661	62.445137
252.24205	10.455054
264.101685	158.808746
266.073669	100.145905
267.080292	74.713524
282.066895	125.21312
374.087524	117.707657
375.093842	137.960785
392.105255	5667.384277
392.130096	217.246185
493.164398	267.533752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217301
PEPMASS=515.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32)
INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217301
SCANS=5818
26.885492	11.0
28.441666	11.0
31.936924	11.0
63.733097	11.0
65.393852	11.0
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138.054749	114.0
141.603821	11.0
143.381149	11.0
144.360764	11.0
199.055466	119.0
229.080139	120.0
240.099274	85.0
243.410629	11.0
260.763977	11.0
266.137756	11.0
280.321838	11.0
290.692566	11.0
312.116394	744.304077
313.232147	11.0
332.41925	11.0
351.116425	129.0
355.746185	11.0
367.754456	11.0
376.985962	120.0
386.10968	11.0
394.063171	11.0
403.10614	88.0
407.057465	71.0
445.924286	11.0
449.446808	11.0
470.17453	89.0
475.957855	11.0
480.157654	102.0
497.491516	49.0
498.097717	11.0
498.192383	82.0
515.195557	912.35199
516.227661	107.0
547.615173	11.0
574.051208	11.0
578.213135	20.0
597.158508	11.0
602.883179	11.0
632.990479	11.0
659.90387	11.0
712.943359	11.0
855.362793	11.0
890.610229	11.0
936.751526	11.0
1025.878906	11.0
1044.779053	11.0
1078.862793	11.0
1089.681885	11.0
1225.787598	11.0
1296.594238	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217302
PEPMASS=493.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylmuramyl-L-alanyl-L-isoglutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C(C)C(=O)NC(CCC(=O)O)C(N)=O)C1OC(CO)C(O)C(OC(C)C(=O)O)C1N
INCHI=InChI=1S/C19H32N4O11/c1-7(17(30)22-10(16(21)29)4-5-12(26)27)23(9(3)25)18-13(20)15(33-8(2)19(31)32)14(28)11(6-24)34-18/h7-8,10-11,13-15,18,24,28H,4-6,20H2,1-3H3,(H2,21,29)(H,22,30)(H,26,27)(H,31,32)
INCHIAUX=JLUXOCLCUOPGIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217302
SCANS=5819
44.048943	308.497528
84.043793	3010.886719
84.050278	160.058563
96.043495	1032.637329
98.059006	1339.023682
102.054329	3611.320312
108.044022	188.677551
109.02755	827.621643
110.058151	99.009377
116.070251	1416.619019
126.054886	2305.115723
127.036766	251.100677
129.065659	1080.654419
138.054672	4933.618652
138.063614	100.941971
144.065186	2382.53125
168.064545	531.180969
301.140259	1067.272583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217303
PEPMASS=463.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftezole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12
INCHI=InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)
INCHIAUX=DZMVCVMFETWNIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217303
SCANS=5820
31.244843	11.0
35.3876	11.0
66.403625	11.0
70.499001	11.0
76.497719	11.0
97.123756	11.0
107.588615	11.0
157.011322	104.0
167.052353	98.0
177.990662	176.0
206.114761	79.0
233.72702	11.0
235.018204	112.0
242.969757	77.0
245.042862	76.0
245.492981	11.0
317.043518	66.0
331.274811	11.0
337.628296	11.0
371.075012	11.0
501.904663	11.0
543.652954	20.0
556.249268	11.0
585.867126	11.0
701.399292	11.0
725.478027	11.0
745.53064	11.0
818.758423	11.0
864.481934	11.0
1003.565674	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217304
PEPMASS=441.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftezole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12
INCHI=InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)
INCHIAUX=DZMVCVMFETWNIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217304
SCANS=5821
43.028774	160.0
43.949543	146.0
46.509697	85.0
55.028812	518.0
56.036236	113.0
56.051521	126.0
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72.055687	112.0
72.99733	78.0
73.009407	83.0
73.135605	52.0
75.007721	95.0
78.032883	136.0
79.028038	100.0
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125.057716	99.0
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126.01149	101.0
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136.021286	103.0
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139.008987	275.0
139.03299	1069.777344
140.025223	84.0
141.048172	318.0
147.062363	99.0
150.017838	89.0
150.08902	122.0
151.031631	884.0
151.073868	67.0
152.018204	244.0
153.048538	402.0
153.055176	109.0
153.064896	98.0
155.043518	190.0
156.010757	1509.916504
156.022461	295.195404
158.00882	64.0
162.079956	102.0
163.031128	58.0
164.029327	101.0
166.043854	519.074097
168.011871	70.0
178.028381	113.0
178.041702	222.0
179.069321	64.0
180.058487	83.0
193.056412	94.0
195.021042	116.0
197.036331	196.0
197.194061	56.0
206.038986	122.0
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208.05394	94.0
210.047745	87.0
222.041656	118.0
223.063217	59.0
252.045029	274.0
262.931854	76.0
295.071106	166.0
424.921509	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217305
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217305
SCANS=5822
54.033173	86.128685
67.054459	243.09108
69.068909	216.286011
72.04438	4757.328125
75.831062	22.338127
79.054352	280.409546
80.048927	242.435974
81.057037	452.282349
84.080025	402.75946
93.05619	15.660008
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96.080399	4244.916016
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106.065491	252.133301
107.06002	77.057945
108.079376	65.664612
121.063179	144.053299
124.074326	75.170723
132.054916	523.542603
147.064514	156.334091
148.074966	279.225281
149.082047	1626.869873
161.082077	6053.446289
161.096802	52.816261
161.207123	22.807302
162.019562	25.672817
163.098221	92.855339
181.097153	2330.119141
186.091385	78.353653
187.095703	157.867813
199.096802	131.335297
200.11705	101.611282
211.099136	99.806961
213.113678	1136.155273
215.12854	2917.259277
225.115219	86.470047
227.128052	1349.309326
242.140579	62.879448
243.123947	7451.742188
244.138931	27.842514
244.155746	4127.667969
245.114166	40.663212
254.14003	696.365967
270.137451	44.69981
272.150146	7002.861328
272.172302	32.070629
273.859131	38.51012
423.213959	849.237915
435.212799	352.158051
452.239075	1508.200928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217306
PEPMASS=537.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2397732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC1(n2cc(-c3c4cc[nH]c4ncn3)cn2)CN(C2CCN(C(=O)c3nc(C(F)(F)F)ncc3)CC2)C1
INCHI=InChI=1S/C25H23F3N10O/c26-25(27,28)23-31-8-2-19(35-23)22(39)36-9-3-17(4-10-36)37-13-24(14-37,5-6-29)38-12-16(11-34-38)20-18-1-7-30-21(18)33-15-32-20/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,30,32,33)
INCHIAUX=QFPGZAJRDFHPCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217306
SCANS=5823
32.923313	15.421302
39.022121	57.072464
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54.033417	84.299042
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240.074112	85.601509
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256.069031	327.089386
258.084625	6961.647949
263.105377	323.054596
280.130341	838.765686
297.096008	96.966431
325.128876	149.177429
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352.136841	1737.999634
352.150696	78.119606
353.129852	57.510746
454.135132	2152.389893
537.008484	34.307274
537.124939	39.335789
537.171509	40.919956
537.208069	27429.978516
537.235474	226.063477
537.253784	18.840277
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537.292419	21.914146
537.305115	15.955879
538.539856	32.164223
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538.976685	19.2008
539.173889	34.465496
539.265259	35.811836
539.29657	15.311115
539.765198	14.995337
539.816772	16.376671
539.992676	10.878554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217307
PEPMASS=340.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pinafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
INCHI=InChI=1S/C18H17N3O4/c22-17-14-5-3-4-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)9-8-19-6-1-2-7-19/h3-5,10-11H,1-2,6-9H2
INCHIAUX=GBOQUHPYCRYKGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217307
SCANS=5824
43.016689	28.896378
98.095551	136.680008
126.044991	203.173462
141.031815	99.765205
151.041351	1018.051086
151.049591	159.273468
154.041046	220.908554
166.068329	62.801208
167.037094	134.685669
169.028427	755.855713
169.036179	83.727127
169.055069	50.015274
178.068359	78.583412
179.036301	4519.379395
196.052658	134.485703
197.032928	67.93454
198.051758	50.162422
200.033508	99.389343
211.062164	534.681824
223.062637	6442.294434
223.076538	61.353973
224.758102	11.41605
225.029785	3206.682861
239.055954	91.860832
269.055664	34362.082031
269.075989	366.800751
270.096405	20.993158
270.46106	26.306101
271.19632	19.60146
340.12915	519.479919
340.137451	228.080383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217308
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGX-523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn3c(Sc4cc5c(cc4)nccc5)nnc3cc2)cn1
INCHI=InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
INCHIAUX=BCZUAADEACICHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217308
SCANS=5825
36.659229	32.421822
42.03344	543.457764
44.981434	117.866425
47.727535	20.164373
51.02177	63.986809
52.018429	171.18486
54.033516	52.009163
55.028782	79.763794
65.038597	138.411209
67.028725	171.316696
67.041534	226.444366
67.970787	63.449669
68.979012	813.031677
69.044922	240.203262
69.973892	379.289062
77.026878	234.585861
79.028671	679.584717
79.040604	62.268265
81.044334	153.640793
89.038582	320.298004
91.029556	55.836819
92.037209	40.374866
92.046387	71.145813
92.05027	47.391056
93.043823	63.252094
94.039871	127.505379
95.990097	3237.077148
96.05526	185.345627
102.033798	305.02948
102.043243	94.376251
103.028419	182.516861
104.026772	59.548149
104.049118	124.049568
105.030029	41.874958
105.044426	439.865509
106.039307	197.501312
108.055794	921.965271
116.0494	6654.062988
116.064339	82.741791
117.043961	260.287476
118.060265	193.621841
118.064934	81.421181
119.046066	420.090759
119.059875	3534.849121
120.045082	157.541931
125.015884	35.039845
128.04834	305.913788
129.056595	1054.953735
130.03981	685.098145
130.065231	174.575623
132.043579	364.275055
132.055237	1286.251099
133.01059	435.216553
134.005127	50.563259
134.059708	551.534912
134.071014	148.745255
143.057312	78.471657
144.041595	186.761856
144.056168	1989.68335
145.013824	29.56999
146.059601	209.442886
146.076111	43.850624
149.031082	43.416451
151.019821	50.409641
153.023315	112.157173
154.064392	434.225616
154.076065	54.281425
157.050812	124.571426
159.054306	62.405231
159.066437	6897.455566
159.074387	364.085449
160.009109	51.890064
160.021469	18014.511719
160.03598	106.893898
160.045929	39.946659
160.055481	50.767212
161.015411	172.431732
161.081116	68.017532
162.018219	293.345428
166.064819	183.195724
168.066849	75.384926
171.029282	73.36808
171.056	146.117737
171.067459	286.670593
172.023468	156.093491
172.029114	57.438034
172.060883	225.532425
172.073685	366.318359
173.029297	267.362762
175.031281	159.333099
185.017014	566.351196
185.030258	72.850273
187.031876	182.987946
189.022598	103.774345
190.016403	52.328873
191.038208	71.590889
192.066666	99.338303
192.076569	31.300514
193.078262	168.715912
198.038239	158.360336
199.0737	223.942154
200.032211	45.693291
200.080429	2407.241699
201.033203	120.498665
202.043518	1399.593872
206.050293	47.169048
211.033707	241.319046
212.040939	20.349735
224.040436	195.650497
231.045029	577.647034
231.051224	99.336647
231.078384	81.708717
236.029861	82.380463
245.090881	61.077663
250.043488	58.35791
253.056183	177.92662
259.091339	54.8862
262.034302	44.547413
263.038086	882.159302
263.051575	45.102604
264.031342	43.636044
264.05777	144.956223
273.114563	103.445587
277.056854	88.309982
282.08075	109.100006
286.1091	158.08577
292.06485	757.349121
301.118835	223.55658
303.070526	189.949921
316.06311	150.126373
316.070038	57.972992
318.074921	29.41589
318.081726	379.530334
319.088226	46.417507
329.062836	137.469254
331.090179	282.454559
343.074371	138.093216
343.080078	78.107864
360.102692	14976.666016
360.127655	26.878347
362.492493	19.128298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217309
PEPMASS=423.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4'-Demethylepipodophyllotoxin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O
INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3
INCHIAUX=YVCVYCSAAZQOJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217309
SCANS=5826
43.017952	42.678455
84.956894	12.655567
101.059532	35.253593
233.128784	36.995682
423.106262	118.246628
423.115417	25.095259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217310
PEPMASS=447.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ginkgolide B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O
INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
INCHIAUX=SQOJOAFXDQDRGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217310
SCANS=5827
97.064949	50.19276
99.04319	36.783272
139.074112	32.222134
169.086441	41.212212
255.120392	41.809273
302.650299	10.120749
447.127655	1089.1521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217311
PEPMASS=321.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odalprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)c1cc(C(c2ccccc2)n2ccnc2)ccc1
INCHI=InChI=1S/C20H20N2O2/c1-15(20(23)24-2)17-9-6-10-18(13-17)19(22-12-11-21-14-22)16-7-4-3-5-8-16/h3-15,19H,1-2H3
INCHIAUX=YRSBGQIQVSGCJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217311
SCANS=5828
54.553822	43.175407
55.018227	83.038979
59.012844	210.186707
59.049152	285.20636
91.054214	988.133301
115.054359	1551.671143
115.061859	81.543709
117.069748	76.304901
128.061234	463.113037
141.070938	356.25058
152.062363	1225.735718
165.070358	15174.104492
165.082489	134.855331
165.08609	98.143661
166.176559	24.173262
168.089645	103.612282
176.063766	182.944458
177.069443	849.134033
178.077881	24503.498047
178.093292	174.727219
178.102982	28.765301
179.211945	19.52224
179.464294	36.715542
180.090439	259.286804
190.080154	67.441612
191.086212	1064.860962
192.914597	11.798759
193.101318	47808.148438
193.11937	324.521545
194.242294	19.308178
194.275696	28.924597
194.527863	21.300493
194.785538	10.078613
195.083206	53.197186
195.331726	20.636778
195.579849	19.988371
195.63475	14.99679
196.121445	71.843132
196.141235	33.965263
221.095825	168.205338
253.105057	55.034149
253.122131	15335.96875
253.143173	75.444794
253.167496	37.120369
254.323349	26.398085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217312
PEPMASS=285.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=promethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2ccccc21)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217312
SCANS=5829
24.112968	10.272532
43.041809	378.527863
45.058155	138.098709
56.04932	4063.304688
58.064838	1072.987061
58.069191	143.429199
70.065384	481.188812
71.061653	20.547211
71.072601	17834.146484
71.080696	217.002151
77.038528	160.379822
79.054077	202.568665
84.080009	1795.388306
86.096237	33630.054688
86.106087	330.974243
105.069687	1003.775879
109.010651	435.91629
127.052811	171.021454
136.021896	461.26178
154.064743	1389.824463
162.038132	684.060059
166.065399	480.712433
198.037231	13749.234375
198.065842	160.304718
200.032669	97.920601
206.098267	261.317596
224.053482	186.665222
225.060028	808.948486
240.084793	2121.112061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217313
PEPMASS=366.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1852469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cccc(-c2cn3c(n2)sc2ccccc23)c1
INCHI=InChI=1S/C21H23N3OS/c1-3-23(4-2)12-13-25-17-9-7-8-16(14-17)18-15-24-19-10-5-6-11-20(19)26-21(24)22-18/h5-11,14-15H,3-4,12-13H2,1-2H3
INCHIAUX=MXUKTKBOQPYUCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217313
SCANS=5830
44.049496	1553.946167
44.05373	54.76086
58.065041	636.927185
70.064796	218.310638
72.08065	3133.787109
72.090416	64.22348
77.036911	51.883324
100.111786	7851.672363
100.12394	73.748726
105.068665	45.117752
109.095314	20.735994
124.024384	41.374672
131.048569	50.480885
158.061584	34.82608
173.027222	27.483953
267.058105	177.159195
293.064606	31.561001
293.073853	421.260132
294.081512	66.735611
295.069366	55.388107
366.162537	735.000183
368.1539	27.919857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217315
PEPMASS=425.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131848-97-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3c4CC(CN)CCn4c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)
INCHIAUX=QQKKPWJFHBFCTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217315
SCANS=5832
44.049561	35.088581
55.054398	41.065674
65.038483	148.242859
89.333954	11.321314
91.053581	784.684692
93.069511	59.492573
106.064629	460.503967
115.053528	51.32848
116.049988	34.249233
117.057312	192.115219
118.065041	1577.21228
120.080452	242.753632
130.064804	251.893463
132.079544	465.794342
135.117905	40.860027
142.06282	54.212364
143.073288	64.311447
144.079376	256.786163
145.078339	20.115049
154.064224	147.862366
156.066467	49.989285
156.083313	205.141785
158.059174	292.649933
158.100128	57.940327
168.079865	121.521576
169.074936	453.908356
170.095596	95.811905
171.091354	255.650681
181.075439	136.689438
181.088959	184.924545
182.06134	44.252132
182.094208	346.980225
185.116608	32.727688
194.097626	53.735676
196.075195	114.085899
196.11142	165.765533
196.123276	56.671913
197.06868	43.695126
205.077438	114.568123
206.095718	100.261787
207.092255	25.321495
208.075699	144.276703
209.108032	499.755463
217.087357	46.979877
221.107346	783.025574
227.079758	145.020981
227.11821	95.95343
234.089294	517.938721
239.082123	91.074043
249.103912	94.369965
260.107391	337.080322
263.081543	863.124695
265.097382	2559.9729
272.104401	79.206451
275.082123	108.335213
277.097076	1254.576172
281.112305	59.246437
282.114288	116.223076
283.08548	116.592369
287.077087	37.263847
288.085938	43.525497
289.097412	719.110596
290.096954	162.023087
295.120483	142.090057
297.099335	23.857676
298.138489	28.802744
301.09671	439.050964
301.112122	20.698931
303.113403	1250.94165
303.137512	25.993956
307.136719	58.048695
309.142609	231.561279
311.116852	81.571472
311.153595	62.032681
315.113312	348.603271
322.145721	255.859528
323.117279	162.19783
323.129791	37.133095
323.144043	25.690903
323.154114	2907.110107
323.16394	48.181221
324.112213	22.955389
324.166473	167.376587
325.169586	886.446777
326.178345	129.458282
327.034821	17.710962
330.099213	25.29191
335.1539	122.98719
336.150818	131.681137
336.159576	461.174042
337.084839	53.904099
337.169281	2894.36792
337.193939	77.014885
337.209961	48.409275
338.127441	119.228767
338.182953	151.774902
340.111908	69.342224
340.180939	803.88916
341.179443	44.1213
342.193573	85.675316
350.165161	29.274748
351.099976	107.259293
351.1474	210.520477
352.11145	372.845184
352.142487	72.136597
352.182404	970.398682
353.110992	429.490265
355.208405	80.982635
362.165833	94.858009
363.148987	471.36261
365.16449	549.285339
366.123291	1815.987061
368.174377	141.111893
369.206482	424.931946
378.153625	41.291275
378.16922	31.714802
379.131775	112.15493
379.187195	58.911629
380.148346	51.338802
380.176636	1203.659668
391.147278	244.950882
393.150269	356.730072
396.170471	28.305828
396.177979	55.836697
397.175842	74.08419
397.202698	673.813416
397.226013	94.481651
406.161102	189.917542
407.984192	19.884546
408.153229	199.885696
408.170746	15000.896484
408.197357	171.077484
408.211731	12.421523
409.328247	22.83894
410.122345	16.639158
410.222198	15.973363
411.010925	17.928612
425.197357	2811.783203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217316
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prorenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
INCHI=InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)
INCHIAUX=OHZWNMVYJJTNKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217316
SCANS=5833
41.042103	69.263687
43.018299	109.459099
43.054535	46.60796
55.018051	581.505066
55.054176	441.063873
67.053452	760.31842
69.033386	105.224457
69.070816	176.795944
71.048653	147.572922
77.038559	465.556946
79.054115	1623.084473
81.034424	79.540489
81.069771	651.387268
83.048904	1091.655029
91.054146	1531.726562
93.069885	1761.168335
95.049171	146.335358
95.084877	615.297668
97.064415	4208.718262
101.024025	119.085037
105.069756	2979.306152
107.048264	114.271912
107.085251	875.301758
109.064606	584.813293
109.100235	182.74588
111.04409	187.847443
111.080353	150.707275
115.054184	107.226837
117.067986	508.505035
119.048546	42.259075
119.085503	1514.394287
121.065727	196.440323
121.100838	212.678894
123.079689	1205.532959
125.061226	68.171951
128.061386	54.098122
129.069931	334.667114
131.049683	52.510113
131.085403	945.30658
133.060501	71.977234
133.100769	522.24054
133.106766	110.899246
135.079681	298.043304
135.085938	82.434547
135.116592	173.439163
137.094971	45.09388
141.071396	180.293747
143.085693	450.243317
145.101791	498.104645
147.081238	265.045807
147.11821	263.551147
149.09639	854.528198
153.091827	88.216049
154.077637	92.649826
155.084747	301.770569
157.100922	297.322632
159.117401	857.956055
161.097443	392.351562
161.131699	294.356384
165.090591	167.753922
167.086868	69.39138
169.101212	96.293259
171.116592	562.937683
173.096924	58.663925
173.130005	204.163712
175.111969	114.396126
177.094116	54.601448
180.092697	43.013233
181.099716	132.146286
183.116837	217.074326
185.132309	232.192001
187.112381	113.446098
189.128525	128.374817
191.14299	53.314144
193.100876	49.010445
195.116486	66.248421
197.133789	123.032875
201.128937	322.870636
203.179352	25.301874
205.102432	54.531818
205.122147	66.395576
207.118515	82.204521
207.137421	120.418625
209.13446	96.195663
213.126465	102.984718
215.143066	106.866089
219.137329	218.174515
221.132187	61.911533
223.146347	174.331772
227.141861	188.818909
235.150223	85.404503
237.164612	258.949554
239.17952	259.315094
245.157211	124.594147
249.164322	55.859737
253.158783	89.758148
255.172729	62.968037
257.189758	106.001038
260.15564	51.23613
277.199127	38.823273
291.172119	72.588554
295.209747	43.692535
297.183258	70.349953
301.199493	80.944901
309.222809	71.58342
319.204315	218.15213
337.218048	340.038818
355.227722	88.099724
373.241547	139.453568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217318
PEPMASS=426.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emd-53998 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(=O)N2CCCc3c2ccc(C2=NNC(=O)SC2C)c3)cc1
INCHI=InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
INCHIAUX=IZLRMTJLQCLMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217318
SCANS=5835
22.197567	11.0
24.691038	11.0
44.049561	106.0
54.624981	11.0
77.037148	13.0
80.088509	11.0
81.069771	72.0
89.217979	11.0
94.131958	11.0
97.352974	11.0
109.053238	11.0
109.0653	186.0
110.845024	11.0
118.753029	11.0
120.360435	11.0
122.035385	274.0
137.059555	172.0
157.072342	113.0
165.054108	1876.0
165.072952	13.0
166.051056	11.0
166.063202	114.0
166.073318	34.0
166.421631	25.0
168.235886	48.0
172.085449	59.0
198.090515	42.0
228.113663	42.0
260.046722	25.0
285.807495	11.0
290.087708	61.0
324.155457	93.0
350.151764	62.0
352.235626	11.0
367.185425	76.0
425.29068	81.0
428.145721	73.0
457.917053	11.0
593.602112	11.0
603.932556	11.0
657.163147	11.0
743.079773	11.0
773.036194	11.0
800.951965	11.0
811.977478	11.0
823.150513	11.0
844.702698	11.0
904.70813	11.0
1081.340332	11.0
1276.651489	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217319
PEPMASS=632.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F
INCHI=InChI=1S/C22H21F4N9O3S3/c23-14-13(15(24)17(26)19(16(14)25)32-34-27)9-7-35-21(30-9)40-22(33-35)41(38)6-5-28-12(36)4-2-1-3-11-18-10(8-39-11)29-20(37)31-18/h7,10-11,18H,1-6,8H2,(H,28,36)(H2,29,31,37)
INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217319
SCANS=5836
44.048656	202.414413
55.018429	42.726254
74.005516	65.686127
77.038528	66.330811
79.053215	120.742439
85.01136	127.740829
86.060555	79.367889
91.054024	85.794014
97.010689	195.072235
97.041168	69.741219
98.059471	12.684216
98.096901	22.611757
101.005081	52.70739
105.070015	336.616028
109.064667	98.730492
110.018005	52.339611
112.074753	26.972475
121.065201	90.423302
123.026237	426.702484
125.042358	245.771027
126.001755	115.871193
132.080826	52.746758
133.06485	258.99292
138.048523	64.931145
139.057465	112.596252
150.091537	58.205559
166.069305	108.573494
167.051941	198.385635
176.107681	139.358612
182.062927	37.674316
209.074631	102.884155
210.094101	108.050217
226.099457	59.715714
227.085632	869.777161
243.05986	65.716431
266.996063	67.703003
270.127808	461.177917
311.983429	71.231674
314.958618	491.973206
314.964844	81.696075
334.9664	101.207176
337.013855	49.851009
354.986053	82.629913
362.973511	43.484222
369.968689	43.30986
478.029694	11.629579
521.030762	180.918274
541.034485	173.62413
541.046753	29.585266
544.06073	64.696922
564.081421	11.031417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217320
PEPMASS=654.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162957 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[N-]=[N+]=Nc1c(F)c(F)c(-c2cn3nc([S+]([O-])CCNC(=O)CCCCC4SCC5NC(=O)NC54)sc3n2)c(F)c1F
INCHI=InChI=1S/C22H21F4N9O3S3/c23-14-13(15(24)17(26)19(16(14)25)32-34-27)9-7-35-21(30-9)40-22(33-35)41(38)6-5-28-12(36)4-2-1-3-11-18-10(8-39-11)29-20(37)31-18/h7,10-11,18H,1-6,8H2,(H,28,36)(H2,29,31,37)
INCHIAUX=GUJNFFQBAOULFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217320
SCANS=5837
107.020798	117.38961
119.021324	104.645851
194.047226	50.236134
194.055161	46.871635
207.055939	41.892139
234.093231	39.293777
292.109314	1099.957642
439.972626	41.811565
586.05896	37.439651
626.067383	161.791672
626.108154	29.235586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217321
PEPMASS=468.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisentide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
INCHI=InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)
INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217321
SCANS=5838
43.018272	27.708349
121.098015	31.416243
123.080185	20.694881
179.106125	12.515193
293.139862	12.908451
357.088593	1482.661377
357.107941	26.992704
358.083099	57.800289
383.06134	73.095078
383.067871	432.630646
383.072723	13.815326
384.073639	15.745322
468.162781	52.195843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217322
PEPMASS=446.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisentide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1
INCHI=InChI=1S/C22H27N3O5S/c1-30-20-9-5-4-8-19(20)21(26)23-15-14-16-10-12-18(13-11-16)31(28,29)25-22(27)24-17-6-2-3-7-17/h4-5,8-13,17H,2-3,6-7,14-15H2,1H3,(H,23,26)(H2,24,25,27)
INCHIAUX=NSJYMFYVNWVGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217322
SCANS=5839
29.58539	11.0
41.786118	20.0
43.017441	92.0
55.054157	105.0
65.256752	11.0
67.081108	20.0
77.038063	1004.0
77.045425	124.0
77.761192	11.0
77.819374	126.0
79.054565	78.0
85.153076	20.0
91.053528	223.0
92.025764	322.0
92.037819	74.0
93.486969	11.0
97.064949	35.0
98.559235	11.0
103.053185	235.0
105.070274	101.0
106.35244	36.0
118.083054	113.0
119.04847	374.0
120.021225	88.0
129.337143	11.0
134.031998	118.0
134.059265	97.0
135.013855	59.0
135.043564	9227.0
135.054001	57.0
135.964508	23.0
135.970001	51.0
136.378708	22.0
136.854172	46.0
137.157501	13.0
139.114182	60.0
141.069809	78.0
141.779556	28.0
164.071045	306.0
167.013794	97.0
181.09053	77.0
183.080566	84.0
196.064255	122.0
199.09758	11.0
202.176498	11.0
209.095078	82.0
211.107803	154.0
211.792679	16.0
222.09314	126.0
230.101074	11.0
235.09285	94.0
238.262955	11.0
250.123764	65.0
254.118774	334.0
257.62854	89.0
263.540894	11.0
270.113647	1841.0
270.123993	72.0
272.493683	11.0
312.148987	54.0
318.084686	101.0
334.877869	87.0
335.096954	160.077545
335.106049	474.922455
337.094604	118.0
355.378967	11.0
361.085999	192.0
362.077972	73.0
376.284912	11.0
378.054047	11.0
381.298004	11.0
421.57724	11.0
429.202576	54.0
464.582275	11.0
534.187866	11.0
578.877991	11.0
642.780396	20.0
647.056152	11.0
654.862183	11.0
678.790161	11.0
690.54364	11.0
717.563721	11.0
723.786926	11.0
794.1745	11.0
833.148132	11.0
858.249878	11.0
866.533447	11.0
1005.457214	11.0
1015.462219	11.0
1097.805542	11.0
1113.430542	11.0
1119.602173	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217323
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxaprozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
INCHI=InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
INCHIAUX=OFPXSFXSNFPTHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217323
SCANS=5840
21.772003	15.751536
43.01807	68.717072
44.996822	72.117798
50.014622	24.468502
51.022724	78.814445
55.01775	650.389343
73.02829	762.199158
73.036919	14.454357
77.024879	58.595375
77.038246	2972.197266
77.048729	45.021996
84.806679	18.243418
89.038055	99.148811
91.053619	786.993713
95.049164	89.298645
97.06382	26.571918
101.023201	106.848495
101.037529	47.343418
102.045891	109.948685
102.964363	14.611943
103.028069	21.981049
103.036652	41.100975
103.045639	83.730247
103.05381	38119.039062
103.065186	286.2659
103.072166	28.620958
103.126511	12.933749
103.349846	31.050064
103.583862	12.544888
103.732361	10.300198
103.78849	24.163939
103.883934	18.489079
103.926224	11.699423
104.048866	985.108215
104.072731	16.840626
104.39267	12.832824
105.03392	419.24054
105.044724	92.262634
105.156044	10.908962
115.054039	1356.455933
115.060631	34.936718
117.069611	2317.421387
128.048904	304.704193
130.064163	90.30114
151.055664	38.421902
152.061966	176.996399
156.044479	60.633572
165.070023	244.475647
167.079178	21.44194
167.08522	242.208344
170.055862	20.896345
177.071381	83.415886
178.069458	34.009258
178.077438	51.690559
194.094238	57.860703
195.080917	18.663828
203.086426	44.206509
205.08783	29.534985
206.096985	2145.84082
208.092453	10.96617
220.109955	68.590202
230.098038	32.64069
234.090836	3085.022705
234.101608	71.128227
234.120972	10.924767
235.09938	71.505165
248.10527	122.508018
249.10849	71.350105
276.101166	2583.943604
276.115875	66.441635
276.125031	21.865303
294.110382	155.441208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217324
PEPMASS=503.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217324
SCANS=5841
54.453316	11.0
58.297142	11.0
97.0634	91.0
111.041885	88.0
134.102905	68.0
158.089767	83.0
171.733307	11.0
237.127289	85.0
277.175171	83.0
361.304321	96.0
503.274323	89.0
525.655396	11.0
649.807739	11.0
650.75293	11.0
669.329956	11.0
692.162415	11.0
707.535461	11.0
743.867737	20.0
892.279602	11.0
903.990234	11.0
940.928589	11.0
966.47937	11.0
966.518433	11.0
977.13324	20.0
979.943481	11.0
1059.246338	11.0
1086.428345	11.0
1133.000854	98.0
1165.489258	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217325
PEPMASS=521.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mometasone furoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl
INCHI=InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3
INCHIAUX=WOFMFGQZHJDGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217325
SCANS=5842
43.018387	242.756012
48.983749	630.683044
55.051647	206.474274
57.033108	412.312469
67.053734	342.331665
69.069489	240.732544
76.978104	1205.580322
77.038528	73.695366
78.976807	242.287033
79.0541	383.739777
81.069122	311.409698
83.048775	100.636665
91.053558	1384.52124
93.010246	1146.201172
93.070396	1039.233032
95.012688	10499.374023
95.049179	159.267456
95.084938	605.072388
103.053688	73.285072
105.070045	922.837585
107.085548	1086.83374
109.063385	204.970657
109.100838	563.126587
113.023834	407.351013
115.054291	271.562317
117.069862	948.971985
119.026352	235.521225
119.085472	1546.686523
121.064667	4834.594727
121.102707	590.98877
121.117477	26.650362
129.046753	128.636673
129.070526	91.984344
131.024597	81.996086
131.085403	535.063965
133.100937	563.856873
135.080215	3243.008789
141.044495	172.923691
143.085861	741.032043
145.064758	253.765808
145.101562	208.804932
147.079834	3385.351807
149.095886	116.097832
153.067627	98.429855
155.084381	345.330078
157.041489	131.318329
158.073563	303.925659
159.080521	1077.776123
159.116684	137.412247
161.060471	49.070438
161.094299	214.546661
167.061829	274.95694
169.059753	113.58728
169.065308	251.342285
169.10141	100.363335
170.107758	163.59166
171.056839	669.217957
171.080444	1631.765259
171.091064	103.33007
173.055145	108.308548
173.096344	1420.728149
183.057602	241.853256
183.079849	64.281158
183.116699	91.990219
185.072174	391.921448
185.096375	1648.369629
187.07515	464.95636
187.111374	221.722763
191.062225	313.427307
195.05925	207.556442
196.090759	221.294861
197.098083	237.253769
199.076508	112.388771
199.109589	322.880646
201.125076	151.285065
207.056534	286.91391
207.082458	150.970657
209.051163	52.050873
209.096207	394.474701
211.111938	317.966736
213.08989	154.607315
220.088516	173.947174
221.075867	139.896301
221.096619	490.718262
223.106323	264.866241
223.112595	851.162659
225.130081	315.421448
231.035934	142.65036
235.108597	674.884583
235.147202	134.714935
237.127014	588.893127
241.121719	70.013695
245.132034	360.41153
246.103271	133.986298
247.0896	356.485992
248.117706	432.196899
259.109894	208.966736
259.116974	121.986305
261.126221	558.022888
261.13446	200.89238
263.142151	4309.52002
267.173035	85.310509
271.086761	265.605011
271.111816	84.693405
273.085114	81.978477
273.128021	274.911957
275.143341	291.624939
277.127228	74.656235
277.159302	1887.033203
278.16568	4363.187012
280.189484	92.671883
283.145233	74.005867
285.068054	92.021523
288.151001	990.563232
291.136414	337.413605
291.175049	815.766235
299.082031	43.357464
299.1185	218.548615
301.160492	1743.144897
304.145264	135.943253
306.162323	540.302063
313.098816	151.933472
313.135529	252.80629
316.139923	98.966736
319.170105	611.370544
327.150543	619.580505
337.136841	925.216736
337.155151	86.054787
340.123474	134.298767
355.14682	1863.070068
363.089783	148.267456
375.254822	79.648407
391.115967	80.966736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217326
PEPMASS=366.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fludarabine phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1
INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)
INCHIAUX=GIUYCYHIANZCFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217326
SCANS=5843
55.018143	84.043594
98.984818	390.592194
134.045044	1232.876221
154.051926	3413.89209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217327
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maribavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)
INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217327
SCANS=5844
41.03894	529.599915
43.018108	1065.394409
45.033466	1147.53479
49.02866	99.386414
55.018105	2530.112549
57.034046	3649.630371
59.049366	650.966125
61.028797	1132.44751
69.033508	2174.307129
71.012917	1397.732422
73.028229	1394.141602
85.028404	2174.484619
87.043762	411.971222
89.023987	87.392693
97.028496	804.117065
103.03904	334.365326
115.035545	97.360168
115.041382	201.82193
133.049774	243.767502
159.97084	91.12043
167.024078	3787.945068
169.02153	711.380737
201.993271	10781.383789
203.990326	2297.820557
204.001709	56.114155
205.05838	12.569634
244.040115	31157.519531
246.037567	7219.772949
246.057358	18.86701
246.533783	20.405249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217328
PEPMASS=393.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dovitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1
INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217328
SCANS=5845
42.034184	397.516113
44.049839	51.444202
56.051048	195.707199
58.06522	1206.746948
70.06498	1204.997559
72.080956	1188.340698
72.087044	68.381203
77.039192	68.348404
82.053246	62.701733
82.063988	37.824799
84.081314	144.975327
97.075638	287.600067
99.092445	157.967194
104.049492	1069.468262
106.050217	53.282276
106.06514	748.48938
110.039131	86.107185
117.059052	71.548363
131.060287	1521.041748
131.073273	63.595062
132.081146	97.571594
133.07695	814.298828
134.059586	48.555298
138.035095	570.115784
143.058746	167.431259
145.075012	36.614368
157.064468	78.971352
157.077438	99.507698
159.054749	51.15839
170.069901	442.765503
172.08548	293.24115
185.069855	66.021126
198.065323	288.906189
200.081192	217.003967
204.05542	131.92189
294.09375	359.491608
295.107391	44.656063
307.099152	1335.632324
308.094238	3471.647461
308.109222	76.174271
309.113525	54.042004
319.096619	90.332703
321.115631	215.759644
322.102478	66.923325
322.111908	910.243958
323.103973	47.608795
333.099213	171.102081
334.109589	6929.996582
334.130768	47.444366
335.120667	534.542603
335.132874	68.875389
336.109222	98.929779
336.125702	14226.385742
336.145172	39.970989
336.153137	34.156269
336.181091	46.673607
336.381989	24.590555
336.929901	13.843856
337.105896	49.881489
342.464417	25.651358
348.120361	61.996346
348.131683	149.288315
350.140137	423.301605
362.141388	2650.733398
376.161774	60.804462
377.15097	40.549274
378.163361	64.998505
391.169922	349.142792
393.183258	9746.394531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217329
PEPMASS=365.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=945966-46-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O
INCHI=InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
INCHIAUX=AZNHWXAFPBYFGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217329
SCANS=5846
80.048546	36.62431
91.055367	41.813126
95.070969	49.459095
96.036888	36.770359
108.044189	39.842667
109.04686	65.829109
110.058601	36.577717
122.03981	141.797775
122.056953	85.419479
134.055954	56.668228
136.055969	92.197357
137.076141	45.329243
146.059296	31.606428
147.053299	76.041336
148.064209	67.515999
161.062256	61.255833
162.079956	50.489353
172.05545	24.064629
173.063812	68.678101
187.067184	12.219028
188.07486	95.33429
189.056763	89.18338
190.071609	61.301613
199.060699	65.482765
199.065369	29.897562
201.077194	19.201488
201.084763	56.584743
215.075668	121.44368
216.0681	192.243988
228.071243	34.891354
242.08519	642.123474
242.104233	14.375213
257.107056	902.399902
257.117798	54.815025
268.101715	51.100136
272.090637	36.767483
280.068054	24.198072
285.104431	171.514725
286.110535	397.91333
295.053436	27.174547
295.057831	100.216415
307.053741	80.221115
321.07135	275.147095
322.083069	38.472706
365.096191	362.959595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217330
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icaritin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1
INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217330
SCANS=5847
23.622282	11.0
44.119614	11.0
51.023026	101.0
72.585892	11.0
119.050499	91.0
179.488739	11.0
209.828079	11.0
229.402328	11.0
277.610657	11.0
313.07486	68.0
314.064941	126.0
977.754395	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217331
PEPMASS=333.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217331
SCANS=5848
56.050442	125.0
74.059723	351.612244
80.047646	96.0
112.111511	114.0
130.121826	62.0
131.010345	625.700928
133.976776	147.0
134.09314	98.0
142.349762	11.0
163.066116	11.0
175.035843	778.0
175.053543	39.0
176.431885	51.0
204.061981	469.406189
204.070755	159.593811
205.039413	45.0
229.047562	282.0
260.089264	743.0
261.138184	37.0
274.141144	119.0
277.113678	68.0
277.121521	83.0
302.134033	85.0
307.219391	62.0
321.1492	11.0
333.17749	1230.0
333.188202	82.0
334.166534	149.0
352.643524	11.0
620.244995	11.0
621.40332	11.0
715.907471	11.0
831.400818	11.0
1164.77478	11.0
1209.187134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217332
PEPMASS=311.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217332
SCANS=5849
33.148872	69.799805
41.038639	502.481659
43.040169	122.995247
44.049835	1541.222046
56.049671	17707.849609
56.057251	48.009991
57.034645	223.599609
57.070133	3513.975098
58.028912	201.165466
58.065437	4588.26416
70.065437	1454.162109
72.044266	2961.043213
74.059883	12161.910156
77.038658	1230.338989
79.054283	305.243439
86.096115	100.643845
91.053543	597.033752
93.036232	373.242981
93.071495	168.726578
95.048691	2989.461182
95.055557	377.589417
103.053604	477.736084
105.033234	524.559631
105.070259	284.418915
107.048981	2303.073242
109.030586	116.526871
110.035873	686.671387
118.065186	472.63385
119.04879	364.691864
121.02832	5452.973633
123.044151	2059.933105
131.049286	704.023743
133.063965	386.946259
134.037521	95.980507
135.044006	630.659973
137.060654	289.404175
148.051834	694.706848
151.03923	452.317657
161.059372	2192.999023
166.087112	325.711823
178.085968	387.438904
180.064362	337.482147
182.080505	3817.443604
196.098267	109.795052
206.079575	140.443649
208.097321	1905.323853
220.096085	684.203491
224.088272	86.98526
238.11319	73.692825
255.133667	10020.630859
311.193756	568.91156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217333
PEPMASS=436.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217333
SCANS=5850
50.725044	55.0
51.024151	95.0
54.034683	112.0
56.050442	109.0
59.061146	1310.0
67.041237	113.0
67.63797	43.0
69.045074	1370.0
70.064102	562.585815
70.068184	142.414185
70.077614	73.0
71.060539	59.0
73.228264	67.0
75.022614	124.0
80.049133	712.0
82.052605	101.0
82.063988	140.0
82.068253	73.0
84.044449	284.0
95.029312	5498.0
95.043648	58.0
95.057426	78.0
95.62484	45.0
95.813843	52.0
96.034912	122.0
96.106163	49.0
96.183167	57.0
96.32338	12.0
96.459076	32.0
96.493011	29.0
97.075577	883.0
97.162201	36.0
107.059563	421.0
109.073441	361.0
111.05304	90.0
112.088226	133.0
113.039322	673.0
113.069756	90.0
115.001862	113.0
123.035339	1917.604614
123.057266	130.0
123.813217	35.0
124.085999	192.0
125.071182	103.0
134.069504	96.0
135.091644	98.0
136.066376	106.0
136.086472	117.0
137.070389	577.0
138.100159	87.0
144.981491	114.0
153.088699	327.0
153.100952	104.0
153.818893	38.0
154.095886	429.0
157.717667	60.0
158.739059	51.0
158.990646	3170.0
159.00235	127.0
160.256454	24.0
162.104858	66.0
164.080521	121.0
166.098083	357.0
180.112122	111.0
183.124283	650.0
193.108063	951.0
194.209183	14.0
206.113571	95.0
226.033295	4292.0
226.04393	81.0
227.029694	33.0
227.05809	11.0
228.157532	42.0
229.021896	102.0
229.702164	73.0
231.120682	99.0
231.127838	103.0
232.105453	94.0
256.066681	57.0
257.057861	100.0
269.03186	84.0
283.056641	111.0
284.085114	808.521729
284.254913	11.0
287.183136	22.0
294.07254	361.0
294.088409	50.0
296.071381	74.0
312.080627	602.641724
312.099091	231.0
312.111298	85.0
314.076111	95.0
391.125671	380.30658
392.957916	20.0
393.203918	53.0
418.133636	2035.0
418.937805	38.0
419.690369	25.0
420.102325	111.0
420.125183	205.0
420.527344	12.0
421.839233	24.0
436.148773	98.0
1193.232544	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217334
PEPMASS=474.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217334
SCANS=5851
38.876297	66.0
38.963707	190.047211
38.965054	154.952789
187.302704	11.0
334.1091	104.0
365.620026	11.0
381.366333	11.0
416.517456	11.0
419.896301	11.0
474.098846	162.0
474.116882	55.0
474.15448	79.0
981.254272	11.0
1097.527954	11.0
1122.245483	11.0
1217.393188	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217335
PEPMASS=458.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217335
SCANS=5852
59.061184	83.369217
271.117401	95.665955
334.065002	83.815636
431.117004	1135.727295
458.127625	1867.472534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217337
PEPMASS=384.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1
INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217337
SCANS=5854
44.049877	236.673172
67.018173	441.301849
68.049034	110.248985
70.064468	210.11702
77.037758	34.569855
93.033447	166.643463
93.055016	54.862358
94.028679	196.344238
94.039795	67.000893
95.002701	44.065594
95.012909	34200.125
95.023582	334.346985
95.049721	48.068031
95.863609	22.898771
111.047371	40.284157
113.071426	31.62179
120.044495	932.286926
121.028381	32.30735
135.054672	81.503983
135.0784	46.54866
136.074875	85.698677
138.054764	7403.80127
138.078262	29.939579
146.060822	96.902344
146.19812	21.454687
147.055237	127.987907
147.064178	44.909725
161.071182	69.857544
163.085129	98.685684
164.070206	2934.67749
164.08049	36.575397
174.089432	144.273743
175.06076	157.507172
176.068024	43.811893
177.064545	242.153107
182.100357	47.02253
185.079422	132.331955
186.090027	235.055847
189.077866	83.793755
190.059692	190.105438
191.073013	83.243004
191.081009	18.179104
202.085144	226.860794
203.092361	588.957581
204.059967	77.800598
204.076767	559.399109
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205.097885	152.51384
214.083939	49.150879
215.095673	68.281784
217.07373	44.016922
218.081085	62.391331
219.088852	129.259644
220.09668	290.555939
220.561493	22.268677
221.102325	917.532776
222.088593	171.978027
222.096634	23.229895
228.099731	82.154518
229.071808	27.406107
229.107468	56.949505
231.087067	1947.152588
232.104553	42.795151
233.104843	84.326851
234.107666	162.891785
234.11499	53.07877
241.10907	31.885262
245.104401	551.413086
247.083542	194.574493
247.11853	12684.408203
247.138504	73.86042
248.102203	57.925152
248.150085	61.824432
249.1315	46.708561
257.102966	157.787598
259.117584	63.179817
260.113007	55.11776
272.113953	56.020519
273.131073	405.019928
274.128967	92.08812
275.129364	28.739334
287.138	90.488632
288.146027	1189.953369
290.16452	36.359024
300.108704	69.072586
301.123596	27.307844
315.10849	222.148132
316.1409	976.59314
322.133148	72.266327
325.093536	191.550629
338.163452	55.03817
339.134521	67.325638
340.139832	265.303009
340.148468	101.103119
341.12439	1599.115234
342.159668	41.073799
350.117523	100.407249
350.125366	224.337326
351.118652	24.961773
366.156677	2827.939941
368.135193	1611.78772
369.143646	1667.789551
369.474152	17.130972
370.179962	24.151962
382.14975	168.830322
383.918579	30.939329
384.16687	26646.394531
384.188507	90.573082
384.192352	58.068928
384.883209	27.956627
385.23764	41.195789
385.327026	13.84125
385.39386	18.970409
385.71698	13.092251
387.65921	15.645913
387.832733	10.082738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217338
PEPMASS=505.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW-328267 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnc(C2OC(n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)C(O)C2O)n1
INCHI=InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)
INCHIAUX=FLBKPDIBGNWXMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217338
SCANS=5855
242.086334	67.385551
307.127716	618.299988
417.176392	388.310669
477.196289	82.592072
505.206055	780.492798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217339
PEPMASS=365.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diaziquone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
INCHI=InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)
INCHIAUX=WVYXNIXAMZOZFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217339
SCANS=5856
42.033894	104.324051
52.019119	60.875271
54.034451	204.318085
65.026657	65.841324
66.034325	184.496017
68.013077	144.489731
68.03772	138.55899
70.029373	60.734093
78.034172	84.521584
79.029572	388.081512
80.049431	205.145584
81.044754	394.534821
82.052826	470.621765
90.035088	189.030807
91.028572	71.510239
91.030685	178.407791
92.049477	135.442841
93.031891	117.890106
93.044586	141.57962
94.028152	580.648376
95.023788	282.570709
95.060959	161.802765
96.055298	121.906387
97.03994	65.956177
103.028481	70.467903
105.045876	286.476624
106.029221	134.082413
106.040741	139.966171
107.023293	156.419724
107.047684	285.485138
107.060684	165.521652
108.043221	61.290672
108.055496	342.582306
109.039696	2095.579102
109.07534	86.91301
110.02356	68.011978
110.033722	196.592316
111.054787	108.045151
113.034691	80.783524
117.045006	151.910385
119.024208	101.038818
119.059799	90.00882
120.043015	124.353554
120.055824	165.069092
121.038673	222.836899
121.072334	97.707451
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148.050461	349.864105
148.06073	63.141674
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159.054779	222.917435
162.030579	47.200153
162.04335	72.030334
162.06543	308.504883
163.013321	86.620834
163.049622	198.494308
163.075241	77.681046
164.045639	1097.719604
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165.052765	63.702198
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172.051331	72.805618
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176.082321	144.053772
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177.075821	137.591949
178.060242	329.131104
186.066071	411.466675
187.049637	92.244591
187.059723	280.966553
188.044861	208.324951
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189.09201	68.667908
190.060471	100.739388
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191.067993	104.191162
191.084183	65.497963
191.093002	39.90728
192.040375	138.641663
192.076385	438.617126
193.072113	873.107727
193.084122	137.422653
201.076736	813.941284
202.060226	389.143707
202.085754	78.174965
203.056274	513.801453
203.093872	154.005188
204.039108	113.067596
204.077209	242.426819
205.062622	49.702145
205.072632	828.612183
205.085693	83.280464
217.031555	211.183044
217.041	79.558167
217.072678	774.498474
218.043015	603.436157
218.056229	136.796356
219.050858	1624.337769
219.06102	95.350662
219.087677	2014.407593
220.050278	101.820778
220.069565	250.821289
221.104065	584.12738
228.064346	111.905746
230.053574	126.111877
230.059265	126.611473
231.050781	1235.998047
232.063477	88.612434
233.103989	191.770401
245.066025	1135.462891
245.08432	59.540916
246.037994	72.731094
246.0513	254.96994
247.08313	2193.824219
247.096359	39.334492
273.061981	1278.898926
291.072052	98.076828
293.123505	92.619522
319.101929	218.787552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217341
PEPMASS=348.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INDORAMIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
INCHI=InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)
INCHIAUX=JXZZEXZZKAWDSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217341
SCANS=5858
42.034115	156.930389
44.049999	1452.699097
55.053474	37.846874
56.049007	297.946442
67.0541	201.08371
70.065781	212.370621
77.038765	4027.717773
77.046753	164.871384
82.064941	280.241119
84.081139	768.23999
85.067078	55.64183
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103.054871	66.233444
105.033302	27072.646484
105.045418	237.858231
105.792656	22.952566
105.852875	13.500454
106.093353	28.530724
106.286339	28.035458
107.497429	11.447547
115.054741	563.702454
116.05143	100.744057
117.070549	2704.604736
117.082146	114.527237
117.088646	47.643002
118.064117	847.682434
127.054688	977.240479
128.050522	292.302338
131.086731	89.416603
143.072388	1644.492188
144.080643	26615.949219
144.094009	127.801819
144.102341	56.121883
144.915298	17.237226
145.025314	23.250919
145.063919	82.966347
145.079376	12.214973
145.097977	56.947708
155.05719	221.088074
174.091034	11402.422852
174.102631	82.60788
174.110184	69.487244
188.107468	166.873383
205.13327	1013.765991
205.141266	31.590984
217.13385	8305.360352
217.154099	54.903965
227.154144	110.922684
231.15036	109.259239
348.204681	94.313049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217342
PEPMASS=386.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1
INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)
INCHIAUX=KWRYMZHCQIOOEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217342
SCANS=5859
95.012344	129.937149
96.016884	10.401642
136.059692	183.717072
204.270706	53.745068
236.074203	6722.790527
236.086731	176.553421
247.116104	12.052902
251.0979	35929.179688
251.116989	87.385628
252.358429	10.939692
384.166809	54.920357
385.16983	39.770382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217343
PEPMASS=335.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oracine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCO
INCHI=InChI=1S/C20H18N2O3/c23-12-10-21-9-11-22-18-14-6-2-3-7-15(14)19(24)17(18)13-5-1-4-8-16(13)20(22)25/h1-8,21,23H,9-12H2
INCHIAUX=LRHPCRBOMKRVOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217343
SCANS=5860
70.065254	371.842987
88.075302	122.850922
130.028366	202.619324
151.054993	134.399139
190.063965	278.365631
191.084824	94.332619
201.067627	76.881271
202.064102	1089.991821
202.076569	124.889343
217.087646	213.658981
218.06192	86.60672
220.085785	52.889107
228.081329	220.376221
230.060211	2708.855469
231.070663	131.217102
245.080963	73.170746
246.052002	81.177551
246.091431	312.297363
248.070633	162.808868
274.071716	102.941917
274.086395	19214.369141
274.108521	113.439003
275.062469	38.557026
275.105865	140.739075
275.467407	23.273071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217344
PEPMASS=414.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163542 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(N3CCCC(C)(N)C3)cc3c2c(=O)n(C)c(=O)n3C)cc(F)cc1
INCHI=InChI=1S/C22H28FN5O2/c1-14-6-7-16(23)10-15(14)12-28-18(27-9-5-8-22(2,24)13-27)11-17-19(28)20(29)26(4)21(30)25(17)3/h6-7,10-11H,5,8-9,12-13,24H2,1-4H3
INCHIAUX=UPFUQPWIXGWOTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217344
SCANS=5861
26.395355	11.0
69.070198	109.0
123.062149	430.0
136.088364	92.0
137.053802	125.0
189.756805	11.0
235.127762	140.0
271.171692	68.0
271.702148	11.0
274.143738	95.0
275.476807	54.0
291.170654	119.0
300.109039	132.0
317.892578	11.0
329.141083	60.0
341.629425	11.0
397.201111	249.0
414.225555	11.0
496.144379	11.0
592.75354	11.0
746.466919	11.0
756.02356	11.0
854.290039	11.0
910.13208	11.0
1243.240967	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217345
PEPMASS=394.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT6/7 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)N1CCN1CCC(c2noc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C22H20FN3O3/c23-15-5-6-18-19(13-15)29-24-20(18)14-7-9-25(10-8-14)11-12-26-21(27)16-3-1-2-4-17(16)22(26)28/h1-6,13-14H,7-12H2
INCHIAUX=FSSNYDKJFUMCDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217345
SCANS=5862
42.040157	69.381767
67.05497	115.871407
77.038445	229.800293
79.053696	203.313385
81.06868	82.644806
82.06617	139.626831
84.081596	502.584808
91.054482	394.858704
93.05748	319.098267
95.07354	156.252136
98.096436	1797.668701
102.034447	81.325661
103.053406	431.581482
108.080635	4018.904297
108.089523	94.942474
109.045746	88.659218
110.100571	46.831417
111.104088	202.904236
120.081924	121.616974
129.033234	2826.252197
129.045517	96.718056
130.028687	3463.880371
130.038879	566.834351
132.043076	265.69104
133.028015	621.425842
146.062012	228.024704
147.043854	8149.053711
148.038055	464.911407
150.034775	74.063446
174.055222	16804.949219
175.150558	18.090511
178.065765	625.134705
190.066315	47.286549
192.080307	100.696136
220.099548	335.524811
247.126404	608.160156
255.111359	240.800278
267.111267	55.854042
268.119415	145.412003
392.141937	827.02124
394.156372	7935.624023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217346
PEPMASS=361.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162993 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C19H18ClFN2O2/c1-2-23-17-8-7-13(20)11-15(17)19(14-5-3-4-6-16(14)21)22(9-10-25-19)12-18(23)24/h3-8,11H,2,9-10,12H2,1H3
INCHIAUX=PYGGUGPYCVSZRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217346
SCANS=5863
45.033581	11.052056
56.049522	11.35685
109.044502	50.818356
109.048958	12.200925
116.967987	20.568829
118.065414	11.167365
122.039665	13.95224
123.024475	46.481133
125.014992	16.974634
131.072433	13.450364
132.079971	14.868442
134.039581	25.935034
134.978943	20.046362
136.974304	23.560465
140.026123	115.990074
142.022354	11.211053
150.010849	10.912353
165.021271	19.89282
168.056885	21.288435
184.06839	10.999321
194.036316	16.423128
211.077957	38.922672
225.094101	18.122425
246.049088	27.092636
254.121323	12.638083
260.063538	65.315674
289.053955	103.314835
289.089294	26.634209
317.076355	15.277905
317.082397	13.638099
317.085449	589.374329
317.093018	11.687203
317.098694	14.738316
318.0849	31.044512
319.08194	68.237572
331.099426	15.015565
333.079926	28.024841
333.118378	16.895121
361.10788	36.258053
361.112183	493.35199
361.12323	16.474979
361.218872	27.479933
362.108002	12.121054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217347
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarizotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1
INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217347
SCANS=5864
56.049263	30.656965
65.039299	66.682838
70.064621	77.094604
77.039291	143.027405
79.054085	52.801483
90.034882	64.053154
91.054352	1045.713745
92.946846	26.978323
105.06955	136.979767
107.049492	616.207581
107.064598	38.099094
109.044739	720.274109
115.055191	421.017303
117.069794	329.246094
119.050301	152.906799
119.085541	145.062347
127.052574	148.914978
129.071625	48.311226
131.047485	87.087059
132.056808	95.409782
133.044235	2789.511719
133.053864	127.337448
133.067734	110.51001
134.06189	45.567154
134.072632	68.502823
139.053162	585.253906
145.064072	565.37915
146.038635	66.449203
146.052063	438.2099
147.080612	377.017212
158.040985	187.33992
159.060211	7997.166504
159.080765	132.233383
166.065094	471.172668
169.046295	121.611481
171.047821	333.460693
173.065887	106.425255
174.06929	110.69149
184.056351	298.712982
185.0504	64.463997
185.063187	7320.891113
185.079102	272.451721
186.060654	111.29631
186.071274	23415.197266
186.08075	51.97765
186.087799	69.528061
186.238693	10.574341
187.090897	34.132801
187.221313	28.285522
187.317749	18.365704
187.672012	25.163208
187.893478	41.784496
188.019806	41.762054
188.086884	2441.716064
188.102371	39.727097
189.092484	185.099228
200.085999	79.192772
204.082047	36.756832
215.095856	68.141518
243.128586	122.388229
264.113556	14.560453
277.086578	44.004097
280.120117	15.326123
280.144287	28.700459
291.100525	129.268021
292.11322	1126.986694
293.12149	295.655273
293.129272	34.763603
306.129791	295.126434
315.137909	56.817135
320.144318	893.474304
332.146118	1184.630981
333.142792	35.45303
333.156647	53.971405
349.171539	1251.400024
350.177277	26.568716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217349
PEPMASS=440.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163327 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2cc(OCCCN3CCN(c4ccccn4)CC3)nn2-c2ccccc2)cc1
INCHI=InChI=1S/C27H29N5O/c1-3-10-23(11-4-1)25-22-27(29-32(25)24-12-5-2-6-13-24)33-21-9-16-30-17-19-31(20-18-30)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
INCHIAUX=WYLGPSKDKWLMEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217349
SCANS=5866
37.006718	49.302975
39.023327	33.413704
41.038895	221.190872
42.034752	165.712234
51.023655	38.153328
54.034149	150.403305
55.054813	75.562836
56.029633	50.329182
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58.065166	101.416611
61.808392	45.021889
63.16724	33.192078
67.054253	70.24218
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78.033981	774.58313
80.04895	179.943344
82.065025	1563.774658
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84.090103	100.885132
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91.054153	70.604874
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119.060402	561.879883
121.075836	8812.55957
121.088326	120.736351
122.07325	72.713951
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147.091583	19078.244141
147.10199	110.569191
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147.729294	28.414728
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148.056915	11.77059
148.087845	27.097197
148.102737	34.756134
148.109894	66.515999
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149.097061	101.83934
149.106857	5269.46875
149.118515	53.605385
149.130478	17.496778
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161.094711	259.302612
165.068558	78.789032
175.109299	127.986298
176.11908	2072.685059
192.080872	218.006927
204.134079	19.76557
204.149506	11545.935547
204.164764	124.363281
205.092133	25.485657
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207.091461	80.032768
220.076385	357.960541
249.101486	356.489166
277.133606	4324.792969
277.144867	58.820026
277.153168	95.626389
440.2453	443.018707
440.253052	10.82135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217350
PEPMASS=480.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3524159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O
INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34)
INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217350
SCANS=5867
42.034416	36.469185
55.054958	303.139557
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112.041672	13.944819
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146.059052	200.764786
146.071106	120.431427
146.079727	25.208778
161.096313	934.340271
163.081406	14.850558
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166.084824	20.557465
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189.091019	1143.330811
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201.102188	35.180832
217.086639	735.434021
228.149551	298.302887
229.128632	38.701557
229.136856	37.005459
246.160645	1905.395386
246.175064	17.102394
247.168579	144.756516
300.159637	57.680908
328.162872	169.2211
328.169922	88.710564
462.236938	167.095657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217351
PEPMASS=502.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3524159 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O
INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34)
INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217351
SCANS=5868
247.127411	13.93374
257.079681	59.352009
268.142487	632.966064
502.231476	84.850815
502.236725	95.245842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217352
PEPMASS=357.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
INCHIAUX=GKWPCEFFIHSJOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217352
SCANS=5869
89.037788	46.226326
93.057991	517.943237
110.998428	39.150341
116.049362	275.687531
122.096199	919.596008
140.025589	130.458405
144.043411	306.157806
163.988358	40.16111
166.00441	58.457867
168.020325	86.118073
200.033859	112.313744
205.999908	45.622402
236.010239	2854.443115
236.029984	84.368446
237.436966	10.325421
238.007675	344.858551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217354
PEPMASS=447.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H35O8P/c1-12(2)28-30(25,29-13(3)4)10-9-17-18(22)19(23)20(24)21(27-17)26-16-8-7-14(5)11-15(16)6/h7-8,11-13,17-24H,9-10H2,1-6H3
INCHIAUX=BQTPUSMHSRFVFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217354
SCANS=5871
41.038555	113.708694
43.017796	165.4487
55.017918	245.558395
55.054176	161.023956
57.033131	181.095764
61.029495	217.671906
65.038399	145.221207
67.054115	2489.186768
71.011841	99.468964
71.049446	1002.961731
73.028137	61.312565
79.05381	438.194794
80.972534	75.382698
81.033745	1268.86145
82.990433	247.335663
83.048927	509.194244
85.028862	186.357178
85.064941	106.61145
95.049263	14200.386719
95.065735	21.093826
97.067192	175.759781
98.983887	209.882767
99.044258	301.173615
105.009201	63.808254
105.034218	122.936928
106.990273	13.227451
107.049248	444.38092
109.005157	252.289505
109.028351	186.878235
111.044174	348.466187
113.059792	145.464752
117.008347	258.547668
121.004913	2594.569336
123.020317	1416.555176
123.043968	8287.186523
123.0569	39.58474
123.115608	16.376202
125.060509	336.092041
129.008102	314.652832
133.004135	42.136162
135.019989	4410.070801
135.040817	42.548195
136.999115	88.700539
137.035904	242.135834
139.015289	1054.32312
141.008636	128.395874
141.055435	187.090637
143.08548	55.207916
147.020309	2110.079346
147.027283	239.131775
148.99942	255.790527
149.037872	425.71579
151.016418	469.060425
153.031006	175.100693
159.020096	1865.156494
160.999344	62.086231
163.015518	1214.855347
165.030991	445.542175
169.005905	146.173248
169.025726	126.952309
175.012222	56.928497
177.030991	4017.385254
177.108246	45.180019
181.026108	909.713562
185.099304	75.814072
187.015228	1438.987671
189.090851	110.715225
193.026779	212.004166
199.113098	85.025391
205.026016	7354.230957
205.041	76.089386
210.100189	40.744667
223.036743	17118.675781
224.048599	48.122879
224.838226	17.119455
241.047363	1045.610474
242.204529	13.955748
281.095398	88.90049
283.093353	103.252945
309.087891	71.178246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217355
PEPMASS=469.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527801 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H35O8P/c1-12(2)28-30(25,29-13(3)4)10-9-17-18(22)19(23)20(24)21(27-17)26-16-8-7-14(5)11-15(16)6/h7-8,11-13,17-24H,9-10H2,1-6H3
INCHIAUX=BQTPUSMHSRFVFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217355
SCANS=5872
103.962494	51.692173
142.988464	80.292702
160.998764	46.111855
172.998352	108.769821
203.007492	250.372147
203.011948	167.132858
227.007629	113.438179
245.02034	280.098236
245.09079	51.132046
263.021301	20.521288
263.029175	3115.821289
263.045776	126.733521
305.075256	752.022583
347.121399	41.591927
349.084991	16.510048
367.090942	281.955658
385.102539	773.483398
386.109009	59.500816
427.149872	967.653809
469.196198	599.903992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217356
PEPMASS=411.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217356
SCANS=5873
44.980068	237.254852
69.04409	331.596069
71.051773	29.751593
115.054062	1374.554688
125.014893	9245.767578
125.03672	59.028572
127.011963	1072.667358
127.053444	138.689636
128.06192	1206.820923
128.0728	57.528103
129.069656	8186.526855
130.077347	19771.892578
130.0923	205.948441
137.015198	82.366638
150.021957	405.360352
155.061569	78.965981
155.983643	141.422546
165.025421	91.288078
165.04628	23258.789062
165.054153	152.448044
165.061569	49.988224
167.04303	4061.065674
190.949356	700.28595
192.944107	183.060226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217357
PEPMASS=500.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1
INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)
INCHIAUX=YLFZHHDVRSYTKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217357
SCANS=5874
59.049114	110.124046
90.924507	13.793637
91.054581	212.159195
91.062042	16.191746
93.069893	61.410183
111.023247	120.902542
113.018715	273.420349
113.023666	236.660431
116.048477	95.740036
127.038925	48.830639
131.030762	82.535492
135.041367	16.293924
140.951553	65.514366
140.9646	34.636734
141.000641	85.983276
141.014572	71448.65625
141.028397	931.501526
141.049988	37.495827
141.358582	37.251938
141.653534	15.967001
141.736221	23.384495
141.784409	11.932931
141.867218	13.779735
142.038864	28.009024
151.075409	121.669716
153.071579	156.076309
164.030212	116.257187
165.070358	102.529343
167.082901	147.602234
178.075989	45.057941
181.101593	189.332047
182.044266	127.768471
191.085052	35.142239
193.091431	71.268021
194.070602	227.315125
195.076553	137.048386
204.079315	59.338894
208.089005	41.119465
209.095871	507.15451
211.077057	75.143692
223.077637	59.933575
224.084946	62.292431
225.090652	204.970718
226.097336	337.247498
227.106842	455.858063
236.109283	52.928818
237.09317	148.227509
237.11351	60.87117
238.097214	605.882751
240.113007	651.834961
251.105576	230.584885
253.112747	172.11174
253.12236	181.428162
267.125519	91.7742
268.117767	25.979233
268.13327	9570.242188
268.14801	70.869469
269.117157	308.652313
283.095306	111.504898
283.130768	133.215088
284.132019	56.538773
285.148956	309.660736
286.15271	75.753197
287.12561	141.57132
297.113159	518.209656
297.150024	461.893616
302.153137	71.037926
313.163849	293.587494
313.171539	234.652512
314.139648	312.727631
314.174652	1570.824341
315.15979	74.850609
325.14386	1116.458984
333.108032	119.56385
336.101532	54.67738
350.113617	108.157822
351.117218	193.115463
365.132782	600.968628
377.120026	279.981384
378.125488	447.042786
379.115021	101.301819
395.133636	194.280029
408.123505	108.463226
408.141266	8726.924805
408.16748	106.166443
410.155823	58.125774
411.176178	1935.088989
425.157715	246.724136
426.158661	125.160088
436.17276	398.710022
454.146973	1132.769043
454.182281	3620.209473
455.161407	14.165866
455.214813	86.649284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217358
PEPMASS=420.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217358
SCANS=5875
77.038124	148.726547
79.054184	1153.734619
91.054443	3704.536865
91.064987	81.351013
103.052719	310.542877
106.065231	12808.605469
106.695717	47.0
106.775848	30.873466
107.049515	5453.009277
115.054092	23856.080078
116.064575	121.908371
131.039337	96.918365
131.048889	9655.730469
131.06076	155.620407
134.06015	5562.562988
135.068146	112.815262
141.06897	449.820953
152.05722	96.257141
153.069244	225.379593
165.06929	1246.848877
165.076431	172.910217
166.077591	2723.057617
167.085068	4420.203613
167.100464	140.845749
179.086823	441.991821
181.065018	539.730591
181.101181	3946.787109
191.085342	1223.883911
194.071976	2766.33374
194.897049	11.232653
207.078995	433.375519
209.096146	29668.097656
209.113068	57.142849
210.117996	90.122437
212.106827	4392.561035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217360
PEPMASS=458.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289839 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217360
SCANS=5877
38.963173	479.0
38.965462	133.0
38.970364	70.0
60.954227	11.0
158.153854	105.0
457.312958	39.0
689.924866	11.0
865.509155	11.0
1132.412476	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217361
PEPMASS=383.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talnetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)
INCHIAUX=BIAVGWDGIJKWRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217361
SCANS=5878
65.038261	134.662292
89.039322	334.280304
91.054237	23175.185547
91.065071	231.163208
92.021194	29.143309
92.068802	91.102173
105.033043	104.897827
114.03363	1778.448975
119.085579	2152.516846
119.096771	93.388786
165.069748	9274.004883
165.083176	141.665451
165.098053	38.948914
170.025116	93.11528
191.072998	636.457947
192.079987	1564.379761
193.068909	143.785706
202.064484	79.63427
204.080627	1548.530029
220.075027	9156.010742
247.085876	2418.917236
247.925919	52.342678
247.957153	16.583181
248.05452	109.434898
248.070145	69723.375
248.803452	29.777576
249.042252	71.708412
250.27652	20.148283
265.09903	156.980103
383.17807	78.976944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217362
PEPMASS=442.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1024033-43-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1
INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)
INCHIAUX=NCDZABJPWMBMIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217362
SCANS=5879
343.108246	314.0
442.212616	573.0
442.251129	34.0
567.695007	11.0
659.476562	11.0
870.562256	11.0
1001.529358	11.0
1088.700195	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217363
PEPMASS=420.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1024033-43-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1
INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)
INCHIAUX=NCDZABJPWMBMIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217363
SCANS=5880
41.039719	64.395752
43.017635	36.607334
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53.03931	72.610176
55.054493	386.93396
57.032734	58.138302
66.034271	27.152473
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91.054527	348.768494
93.045738	188.541046
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108.081169	386.251556
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118.065773	101.810036
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121.04039	118.627403
122.004105	56.047981
124.075493	43.377205
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153.045609	42.39035
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167.065369	51.090996
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177.046722	134.205185
177.055649	52.108311
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191.027618	89.880142
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193.080826	159.775955
203.065094	79.701164
204.071503	136.073166
205.043274	186.616928
205.073135	57.635757
205.079544	107.245026
207.059753	152.540543
219.05957	39.991238
219.109024	47.960388
221.075531	160.415924
222.077347	34.440308
226.359818	31.620562
229.132294	61.305309
231.059113	29.37669
233.07196	295.771973
235.073135	63.318642
242.136856	51.165546
245.073578	27.920794
251.084702	41.735466
252.089783	53.56913
259.088074	236.448273
261.068634	2099.132812
263.085938	38.733814
273.101929	67.908356
274.112518	42.278675
275.113373	57.810066
275.122223	242.238846
276.11911	37.017273
279.068146	44.793976
279.0802	7448.937012
279.097321	94.40654
279.116455	50.682049
281.067596	44.074448
293.132721	218.543747
303.116211	2730.588867
321.104187	53.18483
321.126648	33040.019531
321.147797	335.330231
323.123322	986.416199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217364
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217364
SCANS=5881
59.049068	788.743774
65.038734	973.68573
75.023041	365.08255
87.043915	266.262177
93.033379	3625.794434
110.999626	7653.443359
111.043221	349.030426
112.996262	892.125305
121.028297	21043.033203
121.040527	1259.47998
121.877251	15.868908
122.100525	18.448179
129.0103	976.970825
131.003937	180.695236
138.994461	29310.398438
139.005981	1639.913208
140.093002	33.664612
140.991409	3875.062744
233.036606	8000.07666
235.033417	1316.483765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217365
PEPMASS=379.916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLORSULON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(C(Cl)=C(Cl)Cl)c1
INCHI=InChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)
INCHIAUX=QOVTVIYTBRHADL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217365
SCANS=5882
23.336136	11.0
38.963501	108.0
51.165604	11.0
64.976677	208.0
66.858749	11.0
80.952309	74.0
90.976616	260.0
107.966751	313.0
382.151917	11.0
559.402954	11.0
677.792297	11.0
968.641113	11.0
1099.589233	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217366
PEPMASS=609.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=reserpine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217366
SCANS=5883
43.013218	18.378822
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162.093887	88.19223
163.075104	52.666218
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167.070221	614.948059
169.086258	58.854794
173.078354	59.642796
174.091003	7216.335938
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175.073242	46.079262
178.0867	74.531258
186.090897	236.454758
188.105148	254.183044
190.08728	91.063377
192.099167	169.219696
195.0634	7175.282227
197.09343	10.741657
198.089249	27.410414
199.097153	60.165913
200.105453	357.273407
201.102036	75.231636
204.097763	91.903328
212.105667	21.081511
224.123306	175.569122
224.143936	10.796165
226.12149	14.577868
236.127792	220.068527
239.121033	43.39365
253.129318	52.955078
304.138672	42.817421
336.16571	112.868568
348.156708	43.47287
348.174072	15.133027
365.195099	299.776764
368.193481	96.601524
381.195435	42.770672
391.177856	11.855981
397.223694	1440.028076
436.204102	78.182961
448.206573	522.090149
577.257874	53.559586
607.253845	20.128595
607.267639	139.353638
609.263428	157.235046
609.283752	1276.856323
609.323853	19.559406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217367
PEPMASS=311.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217367
SCANS=5884
21.30999	159.0
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28.042074	89.0
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161.060577	1811.904907
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196.094971	200.0
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237.120972	319.0
255.11676	274.0
255.133942	8069.311035
311.201904	518.0
947.272278	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217368
PEPMASS=333.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
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INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217368
SCANS=5885
43.049282	77.0
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542.174133	11.0
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692.564453	11.0
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882.127686	11.0
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1002.607056	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217369
PEPMASS=361.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217369
SCANS=5886
43.013947	44.867367
45.0299	17.275928
56.046371	29.611086
79.018944	40.129475
81.067108	28.385427
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331.106689	26.879362
333.088898	33.703255
333.125702	62.433784
361.121582	576.29303
363.156281	22.539787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217370
PEPMASS=520.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDARUBICIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1
INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217370
SCANS=5887
58.061928	50.209236
86.057571	96.957863
95.04924	104.096008
234.095627	10.491022
313.05365	358.477844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217372
PEPMASS=480.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3524159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O
INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34)
INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217372
SCANS=5889
42.028793	35.366714
43.013218	46.476746
55.050297	346.040955
56.045975	586.078186
67.05056	116.692314
82.063087	264.682007
84.078552	3431.279541
84.08754	71.547363
91.054024	22.731421
105.06852	28.990353
120.08387	277.524445
121.101265	16.210974
128.053513	107.563889
133.104538	59.785114
135.078186	72.465729
135.083679	500.511719
142.075363	19.847057
143.089325	22.653246
146.060806	48.861523
146.073166	164.834442
146.077225	63.989994
160.988083	17.102488
161.096375	720.017822
161.110611	22.307306
163.087936	634.172058
175.074463	39.032917
189.089844	1077.300781
201.102081	59.303745
217.077438	69.571999
217.084305	568.983704
228.148193	302.808624
228.157211	22.158613
229.131424	46.97216
246.158676	1964.986572
247.155624	81.997719
300.164978	88.71656
328.16333	31.323166
328.173798	176.392944
462.232605	33.092972
462.247681	179.977997
462.278778	25.99427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217373
PEPMASS=500.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1
INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)
INCHIAUX=YLFZHHDVRSYTKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217373
SCANS=5890
63.023472	98.827286
91.053268	252.256531
113.023575	629.976868
117.073189	105.700943
141.017334	86505.515625
141.030762	1283.818115
141.056702	70.561752
141.764572	42.06625
152.061005	102.144226
158.045074	72.378983
209.0961	758.442627
223.074371	114.035431
224.083847	179.113159
225.094666	111.719391
228.105637	109.788811
236.105911	92.416847
237.112869	71.590256
238.097321	693.766052
240.112915	551.96167
241.121567	662.512085
251.104324	122.0364
253.119919	594.703125
267.124084	346.265381
268.134125	9506.74707
269.117218	199.169937
283.100555	266.810364
285.149628	129.404129
297.117706	948.797852
297.150787	605.717285
301.145844	132.272598
302.15036	29.117474
314.143036	390.322571
314.180328	1366.564575
325.151642	501.816284
333.116821	78.789429
334.128204	59.635841
335.130096	160.136139
336.10257	115.399254
340.165924	105.36235
348.126434	55.191586
365.144684	1194.068604
376.130219	92.77346
377.133118	392.1539
390.141266	213.564468
407.956757	27.35692
408.152069	9614.013672
410.167603	19.104904
411.188721	2005.522705
425.16571	168.82048
436.185638	430.336456
454.155396	1492.671265
454.193146	4298.631836
456.656952	19.67347
482.190979	72.294701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217374
PEPMASS=309.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delpazolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1
INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3
INCHIAUX=QLUWQAFDTNAYPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217374
SCANS=5891
72.039772	27.596134
93.070107	53.567089
221.112015	18.940794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217375
PEPMASS=366.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fludarabine phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2nc(F)n1
INCHI=InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)
INCHIAUX=GIUYCYHIANZCFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217375
SCANS=5892
69.036606	144.547852
80.976158	41.559723
85.029617	190.600403
87.046997	91.25988
97.030342	167.490997
98.985306	906.238037
107.03569	82.569061
115.040367	68.220581
134.046265	2221.368408
153.043594	91.021309
154.052612	4559.191406
155.049408	80.493286
268.08786	67.734627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217376
PEPMASS=384.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4ccco4)CC3)nc2c1
INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217376
SCANS=5893
42.039551	168.006836
44.055046	565.415466
53.005638	65.277657
53.042042	56.982319
56.052994	139.558853
67.021538	361.17868
67.056931	99.146919
68.052673	70.508385
70.067665	617.460388
78.229919	70.628365
83.062874	75.647026
84.070396	165.67453
93.034691	180.273743
94.029701	537.550476
94.999817	85.991463
95.014465	62734.253906
95.025925	821.407104
95.050995	60.881741
95.297531	75.709496
95.996407	108.514076
96.055214	67.738129
96.080635	72.785507
112.089142	63.489021
119.034416	67.208481
120.044724	1208.412964
121.074493	52.067398
123.046211	66.265427
136.040283	58.521534
138.055283	12407.712891
138.067764	153.091293
147.030853	141.238281
147.082245	55.553448
150.062775	91.741241
163.05101	101.782181
163.073196	82.036827
163.085999	140.558746
164.070724	4253.92627
174.089981	453.676636
177.065384	389.805145
177.074738	89.990883
181.095612	290.215698
186.089676	274.715668
189.066116	211.499176
189.077454	73.603371
190.062042	96.826424
190.069992	61.229485
191.081604	192.948303
202.085342	342.4776
203.080109	58.579796
203.091339	993.908752
204.063629	91.656448
204.077438	781.542358
204.113449	112.707329
206.089828	63.787071
214.063293	83.961609
215.067352	82.885948
217.072556	261.533173
219.088867	103.02047
220.096558	426.496918
221.103775	1428.772339
221.123795	44.832283
222.085892	109.764694
222.096649	103.46624
229.071869	238.498077
229.108505	111.196541
230.081024	137.689667
231.088226	2743.268311
231.117126	48.158527
232.059494	50.753063
233.079437	63.336929
234.110962	186.31662
244.118225	100.680664
245.103683	571.311096
247.084198	139.820175
247.103836	47.114231
247.119095	19844.771484
247.137054	181.855438
248.099747	207.474777
249.117752	44.367634
257.101624	175.071884
257.108948	171.55452
258.099731	64.497086
258.111206	155.889999
259.118713	126.191132
260.118256	63.968491
271.119965	129.230026
272.114532	47.456497
273.115784	76.205315
273.135834	539.016235
273.14679	65.167137
274.129517	331.42627
287.136414	116.223167
288.134796	55.646145
288.145233	1246.295898
288.154633	95.295258
289.154114	156.06131
301.117065	45.886105
314.126709	47.42804
315.110352	1036.956055
316.140869	1464.40271
323.131744	70.114395
325.095673	95.754623
326.098022	252.407364
338.159882	94.228638
339.130951	327.626587
340.142639	626.630005
341.124817	2884.571533
350.126556	468.542694
351.12326	55.933132
366.156433	5223.883301
368.136017	2877.253418
368.188599	46.068581
382.149841	141.581619
383.938843	44.874683
384.110687	54.662754
384.16687	43603.226562
384.189545	199.810532
384.408966	58.619438
384.985138	51.716759
385.187408	110.36898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217377
PEPMASS=376.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maribavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)
INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217377
SCANS=5894
39.028824	187.945526
41.044056	352.136963
43.023422	1711.034302
43.059937	367.783295
45.03928	1744.081909
55.016582	132.966095
55.022358	3405.429688
57.03764	5885.834473
59.053165	650.06604
61.032005	1141.517212
69.036522	2997.904541
71.015923	2878.220215
73.030853	2057.946533
75.046509	111.632446
85.030388	3350.1521
87.046028	408.205292
97.030396	1102.358765
103.040344	471.50705
115.039581	493.851318
133.051529	381.661652
139.006851	127.207878
159.972351	90.878334
167.024109	4870.660156
169.02037	568.611511
201.993408	14158.272461
202.008972	104.262344
202.253906	48.697102
203.990829	2777.80957
244.040756	34260.957031
244.059479	116.394203
244.988632	29.589342
245.40863	25.386559
245.657761	27.875784
245.801453	29.348551
246.037384	9764.491211
246.053696	111.708466
246.576263	23.059561
247.456039	11.183778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217378
PEPMASS=609.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=reserpine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1c(cc(OC)cc1)[nH]4
INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3
INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217378
SCANS=5895
43.02422	72.186043
44.055553	419.793671
56.053566	186.576019
68.052689	68.127731
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80.051308	228.145447
81.035217	191.442154
91.055641	599.52655
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102.055489	89.32074
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113.061211	156.263138
116.063507	349.176117
120.082466	628.965271
121.065445	305.351868
123.081833	231.885284
124.052597	364.919891
124.074554	117.890572
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131.047928	199.557037
131.072815	600.75354
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135.043762	205.625504
135.081024	114.176453
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137.0952	152.605927
139.075256	1780.308838
142.06601	119.54068
143.05069	174.725983
143.073059	789.397278
145.063202	292.090424
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146.093643	116.844284
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148.076019	1120.190552
148.081696	106.154518
149.060425	688.136414
150.08989	72.27433
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159.068222	1094.708618
159.082397	150.640366
160.075592	1590.280518
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167.069534	1670.298584
167.401672	49.241596
169.090134	106.571884
171.067459	76.152855
172.076065	522.029663
174.091675	30343.363281
174.106232	439.479736
175.075745	284.057556
176.108078	240.221313
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179.089111	164.192474
179.103149	81.091515
181.050415	130.316727
181.088257	138.829773
184.075867	131.450287
184.113007	61.433449
185.081238	145.680374
186.091354	815.182617
188.106888	1219.149536
190.087036	236.007172
190.121826	74.886658
192.101288	1656.594849
193.086899	178.04071
195.065369	27926.652344
195.075058	52.196316
196.084183	54.338604
197.082382	115.782494
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200.108139	522.785828
201.095459	127.878853
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204.102432	544.785278
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211.098587	49.78986
212.104248	109.646538
213.104279	74.440132
214.109634	78.914505
215.11644	305.859863
222.113785	76.935677
224.106522	213.46698
224.12854	317.16687
226.120071	120.452812
227.116745	354.878937
236.105942	66.898735
236.128036	1060.660767
237.114273	136.799286
238.123672	295.886261
239.117371	81.78846
249.113892	53.083065
253.133835	64.985649
293.132782	64.622002
336.158051	186.779221
347.175842	61.487816
348.157043	93.004631
365.188324	500.383484
368.149139	86.448669
368.184357	175.961243
382.179321	55.998886
395.198486	273.197388
397.211914	2129.77832
413.205444	65.739075
434.186005	111.684135
436.199585	244.896637
448.197449	858.170715
559.245972	63.882069
577.25293	183.613052
607.261475	259.449005
609.279358	1949.325195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217379
PEPMASS=365.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=945966-46-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(ccc(NS(C)(=O)=O)c2)N(c2ccc(F)cc2)C1=O
INCHI=InChI=1S/C17H17FN2O4S/c1-17(2)16(21)20(13-7-4-11(18)5-8-13)14-9-6-12(10-15(14)24-17)19-25(3,22)23/h4-10,19H,1-3H3
INCHIAUX=AZNHWXAFPBYFGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217379
SCANS=5896
94.067284	22.060368
95.062569	81.071144
105.07225	38.770966
106.066803	55.467365
109.045471	69.499603
109.055847	57.088772
122.047897	43.547821
136.056961	79.594856
137.077255	31.031096
148.069565	49.60865
150.071121	73.680878
161.062683	96.819397
161.07312	71.226006
187.064194	51.109173
189.058746	106.292992
199.067001	110.874794
215.072983	102.899551
215.078079	45.412178
216.06369	38.646255
242.084518	619.337036
243.101486	40.440739
257.103638	22.335791
257.109894	654.57666
257.120422	129.831787
267.095734	60.014153
271.087311	113.238235
285.106384	129.398895
286.111633	609.399658
295.049805	86.724243
321.068207	258.832611
337.105194	59.996616
365.097443	402.201691
365.116272	25.495096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217380
PEPMASS=311.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217380
SCANS=5897
39.029877	292.614868
41.044693	569.622498
42.039848	103.629646
43.023945	716.012756
44.055107	4516.371582
53.745586	24.834684
55.02227	251.970734
56.053509	20705.474609
56.061474	183.352478
57.037739	434.586182
57.067596	36.456852
57.073959	6081.388672
57.672066	38.665184
58.032867	386.84903
58.069012	6485.90625
58.083694	59.290783
58.123749	56.200062
60.04858	88.849648
65.042328	237.652695
67.056808	174.873749
70.067886	2122.937988
72.047081	4977.63623
72.054672	112.453957
73.061249	322.126801
74.062836	15939.860352
74.07193	123.156975
74.530472	10.808829
77.04084	1969.117554
79.056915	809.660278
81.035789	186.161713
81.042915	94.767052
86.098854	128.171921
91.055771	1169.174194
93.037193	295.261505
93.071678	296.500336
94.06749	113.799309
95.050575	3583.43457
95.059265	107.158089
99.068329	108.633408
103.055191	580.370789
105.034836	1058.424805
105.044411	122.150352
105.070206	924.406189
107.050102	3504.526855
107.062233	113.824272
109.028099	268.016266
110.037125	630.426636
115.054459	277.661224
118.066452	305.710266
119.050842	501.618256
120.045021	87.33638
120.081146	144.488785
121.029236	6814.616699
121.065529	420.291351
123.044502	2356.254883
131.049438	1178.747437
133.065811	579.049805
134.034653	139.806778
135.044769	793.395691
135.08139	67.399727
143.047577	42.53878
147.044189	568.82428
148.076508	184.082703
149.060257	1648.786987
151.03894	476.327789
151.075531	217.97023
161.059647	2126.544189
163.039536	187.478683
163.075989	317.754761
178.086319	506.975311
179.071686	240.689285
180.065689	380.558075
182.080933	6700.819336
189.052567	188.754562
196.096344	270.365509
206.080261	297.090088
208.097366	3041.240723
208.117371	105.732239
220.097275	781.006653
237.112564	112.930725
237.125656	430.046753
255.134079	11768.571289
255.151779	29.833529
256.338257	19.572771
258.528717	16.797976
311.196991	730.703979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217381
PEPMASS=333.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CETAMOLOL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
INCHIAUX=UWCBNAVPISMFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217381
SCANS=5898
24.13829	11.0
33.390949	11.0
38.485901	11.0
46.309631	11.0
52.01059	11.0
56.053497	136.0
56.058201	97.0
59.390278	11.0
74.062851	228.0
94.457161	11.0
95.035988	172.0
123.081833	130.0
131.011887	283.0
132.694199	106.0
134.094543	213.0
150.586334	11.0
175.038498	328.0
186.050797	86.0
203.055786	419.0
246.108902	65.0
260.089569	833.0
302.135986	14.0
322.472687	11.0
328.251984	11.0
331.163727	86.0
333.170319	79.0
333.179932	239.55072
335.795715	47.0
441.121765	11.0
489.818054	11.0
509.78894	11.0
533.273376	11.0
685.185547	11.0
696.579163	11.0
727.929749	11.0
774.202881	11.0
846.413513	11.0
846.943604	11.0
912.178894	11.0
988.999084	11.0
1259.243652	11.0
1262.368774	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217382
PEPMASS=458.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217382
SCANS=5899
113.060936	119.142387
389.067322	218.502869
431.115692	2058.245361
458.127594	2105.08252
461.122375	11.428805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217383
PEPMASS=474.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217383
SCANS=5900
63.496265	11.0
87.642807	11.0
104.748413	11.0
120.056671	70.0
137.029449	77.0
153.265533	11.0
165.048889	21.0
202.426849	11.0
214.024994	72.0
238.086304	99.0
256.661774	11.0
272.779358	11.0
273.526917	11.0
307.039703	69.0
334.185944	11.0
419.387451	11.0
442.904846	11.0
474.092712	78.0
474.105438	97.0
476.218414	21.0
520.511475	11.0
527.197632	11.0
575.843262	11.0
697.043518	11.0
742.579346	11.0
757.565002	11.0
789.255615	11.0
859.292419	11.0
897.138489	11.0
1069.581543	11.0
1078.104126	11.0
1205.001953	11.0
1247.722778	11.0
1284.199585	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217384
PEPMASS=436.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3086142 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)C(N)CN1C(=O)C2CC1CN2S(=O)(=O)c1cccc(F)c1
INCHI=InChI=1S/C19H22FN5O4S/c20-12-3-1-5-15(7-12)30(28,29)25-10-14-8-17(25)19(27)24(14)11-16(22)18(26)23-6-2-4-13(23)9-21/h1,3,5,7,13-14,16-17H,2,4,6,8,10-11,22H2
INCHIAUX=FCMLNRFKIXVGKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217384
SCANS=5901
51.027119	55.052612
53.042858	56.644142
56.053596	216.115173
58.056767	117.627663
59.064327	1896.687744
59.069241	75.243027
67.044441	535.729065
69.047539	2131.343994
69.054276	95.288002
70.03109	103.965462
70.068146	1697.906616
70.073265	25.139793
71.062637	141.388107
74.017525	90.883934
75.025368	268.099884
80.051659	317.395477
81.047256	260.849792
82.031113	235.691284
82.068001	146.615921
83.06205	184.865509
84.045746	370.065552
86.061462	69.387825
92.050171	113.045784
93.033821	119.877029
94.065651	137.117554
95.006493	63.393402
95.030556	11128.999023
95.036247	38.166996
95.042419	89.680336
95.06189	241.182114
95.647141	20.083632
96.90361	13.988134
97.067703	59.207928
97.077736	1326.953613
99.094185	40.609333
107.061493	1164.335571
109.040413	60.970146
109.077347	631.46991
110.059898	99.747093
110.071823	240.348083
112.087517	200.101166
113.040558	1693.279541
115.002411	236.591476
119.061462	382.019806
120.055168	28.065119
121.078133	93.059006
123.035934	3252.54248
123.043503	59.980816
123.055893	410.590637
123.081131	52.45018
123.093903	46.997761
124.087395	296.652283
132.8741	24.933762
135.093048	66.946297
136.062408	110.068108
136.087921	324.008484
137.071777	444.519196
138.103439	441.446167
139.087769	326.089996
142.996948	109.599617
148.08696	23.485977
151.088898	49.181541
152.080414	169.30455
153.090683	1006.436218
158.991409	6969.021973
159.000122	35.708717
159.008102	104.160896
160.986267	167.195633
162.073212	47.733154
162.103851	158.397186
164.080795	263.761383
166.097565	1915.174194
167.094666	80.805931
178.097687	140.641174
180.113541	446.063202
182.831696	26.147442
183.124603	1305.668701
183.143295	70.778725
188.017136	40.444965
193.10817	3273.021973
193.125748	34.886238
194.099319	10.822221
204.111877	46.812847
205.110489	50.55518
226.019699	34.705223
226.033264	10409.0625
226.052094	86.72155
228.021164	22.831861
228.0289	270.892761
231.12706	549.57782
243.125244	70.66069
248.15451	54.382282
249.157898	53.587677
250.158875	44.03196
255.058701	180.36055
284.087799	1464.465576
285.08313	23.64669
294.071472	1349.271484
295.075928	52.628994
312.082245	2040.852661
314.114899	16.140356
379.121399	30.938339
391.123016	1291.547607
418.134827	5654.171875
418.161713	103.560959
418.175964	78.608177
420.11673	84.202217
436.145355	223.800262
436.152252	11.619924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217385
PEPMASS=505.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW-328267 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnc(C2OC(n3cnc4c(N)nc(NC(CO)Cc5ccccc5)nc43)C(O)C2O)n1
INCHI=InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)
INCHIAUX=FLBKPDIBGNWXMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217385
SCANS=5902
117.071426	163.636871
222.119125	10.418905
291.119232	145.798035
307.124542	395.188599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217386
PEPMASS=393.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dovitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc3c(cc2)nc(-c2c(N)c4c(cccc4F)[nH]c2=O)[nH]3)CC1
INCHI=InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11H,7-10H2,1H3,(H,24,25)(H3,23,26,29)
INCHIAUX=PIQCTGMSNWUMAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217386
SCANS=5903
42.040047	73.546341
58.068981	613.599487
70.068314	309.586243
72.08316	378.93869
84.08242	66.356827
92.048988	30.381714
93.059532	91.145851
97.07785	133.312546
104.052017	189.814987
105.046471	40.182751
106.065491	141.895477
116.051598	29.999037
131.061584	719.717712
133.078079	152.550873
143.060303	79.945389
157.063232	36.304253
159.092377	64.044258
170.069275	54.772289
172.087631	54.769413
198.067642	200.077133
198.078156	48.222027
198.104874	36.57428
266.095245	38.981667
294.093384	313.687805
307.100677	670.196777
308.095154	1311.891235
309.088654	45.75399
309.118591	38.817516
316.098145	75.038147
320.105927	35.75309
321.102356	170.152313
321.114349	103.490326
322.111298	538.357971
322.12381	10.622582
334.103333	24.455618
334.111786	2594.790039
334.14859	54.533211
335.108887	312.983185
336.125824	5085.108887
336.140106	220.478683
346.118073	49.91296
350.133209	55.723618
362.139191	567.537537
376.14505	55.384632
377.151825	85.822838
391.157135	20.728296
391.170959	111.377884
393.184692	4000.911377
395.583221	14.507165
395.61853	10.125402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217387
PEPMASS=348.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INDORAMIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
INCHI=InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)
INCHIAUX=JXZZEXZZKAWDSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217387
SCANS=5904
42.039967	140.649689
44.055321	1574.885986
55.058052	142.361191
56.053944	126.431564
69.072838	95.943184
77.041161	2992.433594
78.050835	63.390396
82.067551	125.399857
84.082771	384.532318
90.044739	84.646225
91.056114	440.442169
95.049149	144.822403
96.044075	74.969139
96.082397	284.477295
104.940903	20.084352
105.034721	22545.425781
105.045967	240.321518
105.698891	43.705032
105.756104	20.058502
106.193863	41.315048
114.094093	67.202553
115.055359	912.693481
116.050644	63.106556
117.058777	179.804474
117.070969	2308.529785
117.165459	32.27729
118.002228	18.5401
118.067131	404.754822
118.080124	74.158455
127.054718	540.959656
129.072067	23.002388
131.086105	112.489639
143.073395	1756.077637
144.081375	20290.964844
144.088028	15.770974
144.095001	260.819458
144.101013	94.014854
145.064011	133.163773
145.230652	21.053999
155.060165	138.255646
173.989761	33.05204
174.091736	9073.223633
174.103714	89.245361
188.108505	254.061752
205.133728	521.250427
205.140915	23.002388
217.133926	6665.126465
231.149216	45.957478
348.205566	90.047104
349.210632	104.925972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217388
PEPMASS=386.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1c(-c2ccccn2)nc2cc(F)ccc2c1
INCHI=InChI=1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)
INCHIAUX=KWRYMZHCQIOOEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217388
SCANS=5905
236.074615	1046.875
251.081238	21.170717
251.098251	6004.623047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217389
PEPMASS=414.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163542 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(N3CCCC(C)(N)C3)cc3c2c(=O)n(C)c(=O)n3C)cc(F)cc1
INCHI=InChI=1S/C22H28FN5O2/c1-14-6-7-16(23)10-15(14)12-28-18(27-9-5-8-22(2,24)13-27)11-17-19(28)20(29)26(4)21(30)25(17)3/h6-7,10-11H,5,8-9,12-13,24H2,1-4H3
INCHIAUX=UPFUQPWIXGWOTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217389
SCANS=5906
79.058289	75.945389
81.071861	107.781647
96.082039	64.167046
123.062164	134.196533
127.050308	45.906082
222.113297	57.466064
234.106628	73.060684
259.120941	52.122101
274.137207	104.502831
274.144409	151.682877
300.116425	35.048035
340.184296	74.354248
397.204041	771.81134
397.234283	31.748148
414.231201	190.456161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217390
PEPMASS=394.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-HT6/7 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)N1CCN1CCC(c2noc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C22H20FN3O3/c23-15-5-6-18-19(13-15)29-24-20(18)14-7-9-25(10-8-14)11-12-26-21(27)16-3-1-2-4-17(16)22(26)28/h1-6,13-14H,7-12H2
INCHIAUX=FSSNYDKJFUMCDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217390
SCANS=5907
44.054733	44.538616
55.058578	90.271027
56.054371	75.270164
69.060555	63.000927
70.068344	300.561035
77.041512	87.052292
79.057549	58.187878
80.051659	38.489197
81.058655	35.673397
82.0681	85.433235
84.082848	215.998016
91.055931	315.531433
92.050697	21.199541
93.059204	309.942566
93.071594	28.980223
95.075668	292.689545
96.082794	417.074554
97.091309	73.97036
98.040863	68.052383
98.098007	2152.18042
98.104179	37.174469
98.110558	44.59082
101.038742	42.831398
102.03653	82.490067
103.05616	339.472565
105.034485	205.196274
108.081947	3697.365967
109.046234	27.792824
110.097961	118.156357
120.082184	62.551224
121.089417	127.362976
123.089546	28.444996
126.037155	20.860762
129.034164	2605.044678
129.044449	23.087276
130.02948	3975.551025
130.042526	19.685844
131.04216	25.58629
132.046341	100.297058
133.028671	611.591736
146.061371	125.91597
147.044144	6913.648926
147.055405	146.820374
148.039719	278.387573
148.057404	54.52042
149.038849	35.436539
150.035721	136.977646
158.061493	61.868179
160.075836	124.569473
162.047241	50.145214
164.050873	46.366882
174.014648	13.431229
174.055069	14133.267578
174.068192	169.876038
174.075012	45.651493
174.883835	13.13813
174.913315	17.309195
175.320892	10.965334
176.06694	13.803748
178.06633	369.592896
180.014328	10.768685
190.066528	302.012482
192.082642	97.837158
202.068054	32.5154
203.074905	150.694031
203.081375	153.482758
204.081207	187.476135
218.08342	33.873451
220.100693	292.042175
221.109863	30.718529
247.125839	414.416321
255.113754	259.979767
257.125824	87.582085
268.111481	20.613695
268.122467	99.944687
366.127106	15.825592
377.133972	24.063259
392.130707	75.147461
392.141296	278.967377
394.156525	7343.789062
394.173035	34.029694
394.181519	56.649986
394.194366	22.66758
395.035004	18.386562
395.209595	26.406902
396.166809	39.938442
396.813995	15.46788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217391
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarizotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1
INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217391
SCANS=5908
34.275414	46.151962
56.055126	170.409012
65.042267	46.999279
77.043396	137.729355
79.055878	182.268219
90.03437	100.701614
91.055725	1391.246704
91.061432	79.812752
96.039986	61.386684
103.055214	175.506882
105.069687	98.561951
107.050255	796.575317
107.06179	28.900227
109.045311	502.978638
117.07106	696.269653
119.04911	136.477951
119.086014	177.257324
127.055069	138.848251
128.063232	81.79837
129.068802	216.062164
131.049301	128.002899
132.057022	269.047058
133.045319	3449.815918
133.055511	79.442162
133.065109	305.077393
139.053726	396.199554
140.049072	232.933319
145.065048	919.930725
146.052719	1063.904297
147.082443	305.252869
154.064911	60.105713
155.060928	44.225143
157.043182	59.526066
158.051926	148.859711
159.060791	9285.922852
159.072159	39.692799
159.079239	221.729416
162.094131	45.738441
166.065628	1050.480835
169.044357	132.245071
170.053955	57.498882
171.046997	193.113464
173.065048	107.779961
174.07196	254.035767
175.06662	13.740482
184.054489	220.797821
185.063766	10531.433594
185.074829	179.00444
186.021591	27.256115
186.050034	14.213782
186.071579	28490.849609
186.08461	177.937531
186.091141	32.799484
186.222336	41.067368
186.468414	15.861626
186.934204	22.561064
187.455154	12.59319
187.69635	12.568249
188.065948	36.134384
188.08725	3402.316162
188.113876	20.190559
203.098404	57.637291
215.096436	98.942917
264.12207	70.062202
276.116913	53.160332
280.113007	183.094116
291.099426	43.76392
292.113831	1548.346313
293.129242	125.824677
304.115753	48.049706
306.129028	538.152893
320.133209	76.972816
320.144135	391.092041
320.149689	269.003235
330.132721	23.520269
332.14447	1429.853516
332.159515	85.36647
332.166077	81.223808
333.137878	99.889549
349.172394	1387.33374
349.190186	62.460701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217392
PEPMASS=520.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDARUBICIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)Cc2c(c(O)c3C(=O)c4ccccc4C(=O)c3c2O)C(OC2CC(N)C(O)C(C)O2)C1
INCHI=InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3
INCHIAUX=XDXDZDZNSLXDNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217392
SCANS=5909
28.322638	11.0
44.055199	118.0
44.510799	11.0
49.938755	11.0
57.155827	11.0
62.4991	11.0
65.397385	11.0
84.865768	11.0
86.063568	96.0
86.072304	94.0
143.028381	89.0
199.345993	11.0
205.135223	11.0
221.510941	11.0
230.206177	11.0
241.327698	11.0
249.773987	11.0
257.598663	11.0
288.341278	11.0
291.78656	11.0
313.021332	12.0
313.046631	251.0
345.757568	11.0
350.999054	11.0
354.609894	11.0
356.054688	90.0
360.275452	11.0
389.946259	11.0
402.387726	11.0
463.307037	51.0
477.933655	11.0
535.800659	11.0
557.687073	11.0
579.95105	11.0
593.371704	11.0
692.15918	11.0
725.491089	11.0
739.740234	11.0
757.374817	11.0
798.459717	11.0
845.773926	11.0
889.121887	11.0
907.914856	11.0
936.107483	11.0
999.29895	11.0
1019.918335	11.0
1028.704468	11.0
1067.445923	20.0
1130.393311	11.0
1161.611572	11.0
1203.170898	12.0
1229.020752	11.0
1278.195923	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217393
PEPMASS=440.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163327 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2cc(OCCCN3CCN(c4ccccn4)CC3)nn2-c2ccccc2)cc1
INCHI=InChI=1S/C27H29N5O/c1-3-10-23(11-4-1)25-22-27(29-32(25)24-12-5-2-6-13-24)33-21-9-16-30-17-19-31(20-18-30)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
INCHIAUX=WYLGPSKDKWLMEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217393
SCANS=5910
39.032097	45.222458
41.044262	212.223389
42.039768	207.225845
54.037941	36.62854
56.053463	2330.334473
56.096176	12.536959
57.050396	44.50526
67.045464	62.441986
67.057243	68.765678
70.068253	200.352615
78.036011	726.639771
78.702019	30.646177
79.056389	18.974857
79.864265	24.683554
80.051041	135.905914
82.067139	1292.676636
83.964012	12.998152
84.008492	20.063501
84.043457	18.164623
84.082924	19213.951172
84.093819	88.014626
84.493843	12.308529
84.59623	20.87933
84.657104	12.411843
85.080032	30.443861
85.091621	20.06473
92.051613	31.017242
94.06649	85.102776
95.061867	620.115051
95.079651	22.633963
95.090279	11.910131
96.044395	71.458641
98.097649	86.755447
103.05484	63.733025
105.046516	307.311127
106.066711	131.714813
107.061951	331.764923
110.097404	57.559692
111.102226	49.744076
118.064651	212.533951
119.06089	844.389221
120.070007	81.415031
121.076897	10261.145508
121.086166	136.567688
123.092743	345.449921
130.064484	48.060047
131.06221	157.215424
132.066818	244.221848
132.078262	43.968876
135.092712	319.871338
145.076492	374.686859
147.09201	18445.011719
147.104889	166.566956
147.108582	11.128992
147.118118	43.20097
147.741531	26.259432
147.968338	10.393986
148.048172	10.243812
148.087906	311.847656
149.107773	5174.572266
149.117477	16.748941
149.971603	15.766288
150.106186	16.588762
150.11731	28.624035
161.095093	211.571198
161.106232	86.387238
165.072006	99.644463
174.099579	55.463696
175.111298	36.959377
176.11763	1912.284668
192.081802	163.639343
204.149323	11840.551758
204.160568	41.150631
204.175018	56.386566
205.126236	12.204227
205.1595	19.478151
205.176437	22.04401
207.090302	194.713303
220.076187	129.821991
249.100464	242.989731
277.134155	4188.462402
440.247375	321.913879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217394
PEPMASS=502.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3524159 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O
INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34)
INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217394
SCANS=5911
268.142548	564.553772
268.151215	72.714073
502.231506	78.438133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217395
PEPMASS=480.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3524159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)O)cc(C)c1O
INCHI=InChI=1S/C27H33N3O5/c1-17-13-19(14-18(2)25(17)32)15-21(26(33)34)16-24(31)29-10-8-22(9-11-29)30-12-7-20-5-3-4-6-23(20)28-27(30)35/h3-6,13-14,21-22,32H,7-12,15-16H2,1-2H3,(H,28,35)(H,33,34)
INCHIAUX=XTTPIUANRKXBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217395
SCANS=5912
42.039635	86.846405
55.058231	493.040863
56.053482	528.775085
67.058083	53.800331
82.06707	294.67746
84.046577	39.691784
84.082771	3137.407227
85.032211	23.99737
91.055382	45.707058
112.040665	51.994431
118.065872	96.947815
120.081955	233.076813
120.090408	36.939117
128.049728	92.32856
133.102905	120.890472
135.080566	642.62616
135.087204	52.825127
143.086609	22.503736
146.060089	144.941681
146.072418	288.030151
161.096313	1010.596252
161.112228	32.771618
163.08754	516.84729
189.090775	1464.023438
201.100754	38.462955
217.086823	884.416748
228.148071	223.755432
229.134781	154.26741
246.130386	17.327839
246.160233	1857.952515
246.177811	36.375618
300.157166	91.270988
328.166046	197.94931
329.161469	32.750862
379.162323	46.766994
462.238098	238.593765
462.262543	40.146591
463.235321	63.872868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217396
PEPMASS=357.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
INCHIAUX=GKWPCEFFIHSJOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217396
SCANS=5913
93.059357	406.973297
94.066612	435.379517
116.050957	188.241577
122.098228	1094.008789
123.000008	65.636948
125.016159	61.060196
140.025665	51.116871
144.045532	248.748444
164.026367	71.383965
168.02037	104.882828
236.0103	3019.550293
237.167175	17.517233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217397
PEPMASS=379.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laquinimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)c1c(O)c2c(cccc2Cl)n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
INCHIAUX=GKWPCEFFIHSJOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217397
SCANS=5914
26.939548	11.0
67.058792	95.0
79.023682	41.0
95.344528	11.0
134.09819	98.0
160.950378	11.0
302.256104	11.0
359.226837	11.0
377.184479	53.0
426.493347	11.0
485.42041	11.0
623.368286	11.0
861.116516	11.0
964.692139	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217398
PEPMASS=469.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527801 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H35O8P/c1-12(2)28-30(25,29-13(3)4)10-9-17-18(22)19(23)20(24)21(27-17)26-16-8-7-14(5)11-15(16)6/h7-8,11-13,17-24H,9-10H2,1-6H3
INCHIAUX=BQTPUSMHSRFVFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217398
SCANS=5915
83.088036	41.23243
94.982956	21.627567
105.069397	35.284027
172.995651	71.669983
173.002838	42.212223
175.014374	50.305191
203.008591	278.005493
203.044052	50.732315
227.009964	50.816063
245.018295	309.566528
263.028992	2832.499268
263.046692	62.768795
305.076996	624.797974
347.116547	48.801468
367.094635	312.802368
385.102448	415.792908
427.150574	938.711731
469.197571	555.859741
470.189026	85.836899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217399
PEPMASS=447.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H35O8P/c1-12(2)28-30(25,29-13(3)4)10-9-17-18(22)19(23)20(24)21(27-17)26-16-8-7-14(5)11-15(16)6/h7-8,11-13,17-24H,9-10H2,1-6H3
INCHIAUX=BQTPUSMHSRFVFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217399
SCANS=5916
43.021706	50.614742
55.057816	41.120731
57.037533	212.229752
61.031651	130.917999
65.041718	135.290161
67.056992	1644.115845
69.071564	43.648113
71.015121	168.970428
71.052444	539.119019
77.04142	69.20105
79.056046	167.95546
81.036118	1101.404175
82.991409	131.693726
83.052399	558.507935
85.030785	35.303623
85.067299	42.247013
95.050499	10312.359375
95.057343	13.526444
95.062531	226.231628
97.065788	309.732239
98.984879	89.985626
99.043663	60.894814
102.99572	65.67057
105.012512	92.468369
105.074821	90.844795
107.049591	264.57428
109.005974	129.072968
111.045128	542.325623
113.060982	88.080231
119.086357	31.191071
121.005592	1704.332886
123.021103	1229.895386
123.044754	7798.970215
125.060074	45.514362
125.066132	70.39003
129.010025	181.237885
133.004501	70.511581
135.020691	3434.459717
137.036163	471.940765
139.016769	746.660583
141.00766	82.056778
141.055695	77.032082
145.004883	172.822418
147.021255	1886.438232
148.999908	45.004692
149.03653	394.437347
149.763962	33.039459
151.016327	428.987305
153.030884	58.718975
157.099869	49.692146
159.019394	771.232605
160.996445	83.38829
161.094284	121.639084
163.015381	1495.578125
165.030823	362.782654
169.00705	107.571533
169.026855	139.46759
173.096924	63.604191
177.031555	3306.293457
178.030609	89.663528
181.026886	1073.156738
181.102844	71.038521
187.0159	1400.48938
189.08847	98.097969
193.027039	208.326065
195.041901	134.826797
199.038483	44.034191
205.026306	6769.872559
205.038406	121.893204
223.028198	107.203957
223.036774	14907.848633
223.054535	40.98024
223.076889	23.442173
225.037384	40.543941
241.047226	426.573425
265.082642	32.323853
267.079529	49.836796
283.095001	78.998085
291.078247	97.372826
309.086548	87.813881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217400
PEPMASS=485.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13527801 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(OC2OC(CCP(=O)(OC(C)C)OC(C)C)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C21H35O8P/c1-12(2)28-30(25,29-13(3)4)10-9-17-18(22)19(23)20(24)21(27-17)26-16-8-7-14(5)11-15(16)6/h7-8,11-13,17-24H,9-10H2,1-6H3
INCHIAUX=BQTPUSMHSRFVFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217400
SCANS=5917
38.968937	61.017776
38.9711	68.433411
81.072998	46.879784
97.065987	93.811867
99.044479	52.125278
123.080627	40.507065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217401
PEPMASS=411.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
INCHI=InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
INCHIAUX=SWLMUYACZKCSHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217401
SCANS=5918
39.028091	10.140171
44.984806	230.884109
69.047493	348.434875
109.077164	39.066143
115.054443	331.514435
125.015884	5432.941406
125.026161	111.663887
127.013344	391.270752
127.052864	101.109543
128.062027	667.58252
129.070374	4928.603516
130.078415	10710.587891
130.089951	52.455544
130.09613	38.794125
130.703156	11.261128
137.015381	157.59697
137.061096	16.974871
139.073074	35.267475
150.022476	265.07135
155.059845	48.619961
155.981125	90.701759
157.07756	100.214378
163.029282	65.027817
165.046707	13448.241211
165.061279	55.69236
165.066895	94.326645
167.043839	1538.898438
169.998642	65.109055
176.932175	107.262161
178.947205	210.85141
190.94632	255.810059
192.948517	59.487755
230.980743	22.576839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217402
PEPMASS=500.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1
INCHI=InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)
INCHIAUX=YLFZHHDVRSYTKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217402
SCANS=5919
105.069725	103.790733
113.021378	804.390869
139.035172	94.209496
141.014816	79386.085938
141.029602	1732.335938
141.116135	26.139433
141.807251	15.093109
142.199371	11.488361
142.302383	44.534916
161.062958	77.884079
165.071426	118.140358
208.088104	120.767693
209.094727	673.483948
211.112167	127.930862
213.085144	126.534454
225.092773	154.116394
236.105072	119.930168
240.114349	576.881287
241.120667	1209.853638
252.100235	139.233002
253.123169	593.442078
267.125763	451.813782
268.080597	56.209496
268.13324	9684.767578
269.155334	53.767689
283.098755	69.279099
287.1315	266.882446
297.114258	627.747192
297.148987	433.071045
299.130737	167.627106
299.308868	43.488129
301.144531	329.563232
313.166992	360.532837
314.175079	1777.404419
325.144104	989.528503
334.115051	205.138733
351.117554	165.046097
352.12912	67.976952
365.135101	1197.181152
377.125427	449.366394
380.155975	80.395485
390.133881	180.58078
395.134338	100.813553
408.141174	8959.842773
411.176636	2929.313965
425.152008	255.895676
454.146027	1472.42334
454.182373	4422.977539
456.190582	157.976028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217403
PEPMASS=420.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217403
SCANS=5920
43.022842	228.195679
79.056984	1504.676636
81.035507	318.128937
91.05587	5736.551758
95.087067	102.651939
103.05616	904.822327
105.033592	99.907578
106.06633	16650.365234
106.077766	142.527054
107.050331	5890.248535
107.064034	163.027512
107.075645	108.366127
115.055367	28841.636719
115.067383	121.972496
116.001396	47.505409
116.071594	149.755188
117.677612	46.103245
131.049454	12664.276367
134.060883	5373.999512
141.071579	290.538788
152.062195	120.293961
153.07048	613.3974
165.070236	1379.834229
165.078339	57.673576
166.077881	3369.092773
167.085495	3913.682861
178.079636	93.711899
179.086044	718.056152
181.062775	138.695221
181.101318	4282.033203
189.067917	188.656891
191.085419	1758.362061
194.072708	3583.96582
208.088104	93.961678
209.095932	35562.992188
209.114471	146.119019
210.112396	249.571243
210.593903	52.804329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217405
PEPMASS=383.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talnetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
INCHI=InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)
INCHIAUX=BIAVGWDGIJKWRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217405
SCANS=5922
165.070724	5704.264648
205.085342	70.486526
220.09697	11.861124
248.081512	241.098221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217407
PEPMASS=420.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1024033-43-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCSc1c(C(=O)NC2CCCCC2)ccc(N2CCCC(CC(=O)O)C2)n1
INCHI=InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)
INCHIAUX=NCDZABJPWMBMIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217407
SCANS=5924
36.859146	106.0
41.044231	146.0
44.984547	85.0
53.006268	133.0
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55.067902	83.0
57.037163	131.0
66.03775	92.0
67.058228	244.0
68.052689	126.0
69.036934	101.0
69.074654	186.0
71.017372	108.0
79.055984	831.0
80.051735	126.0
81.035286	478.0
81.072601	1118.0
83.050697	174.0
85.068443	124.0
93.042969	103.0
94.054626	81.0
96.08326	327.0
99.080833	110.0
104.050369	70.0
106.026947	73.0
106.031799	91.0
107.04821	73.0
107.991119	98.0
108.080902	450.0
109.06601	544.286499
110.006264	105.0
110.019447	91.0
110.990211	96.0
111.016685	184.0
114.774551	94.0
118.065361	158.0
119.028091	118.0
119.05722	126.0
120.080765	110.0
121.039566	136.0
122.007385	97.0
125.016479	120.0
126.090828	436.0
127.0317	118.0
132.08078	176.0
135.985214	378.0
137.01474	102.0
139.029617	87.0
140.070465	117.0
144.559525	99.0
150.024078	83.0
153.00705	112.0
158.082077	128.0
160.064926	95.0
163.03508	290.0
163.047333	123.0
164.958099	80.0
165.014587	94.0
165.048889	230.0
167.026108	182.0
168.04866	86.0
171.112427	117.0
172.097931	105.0
177.048599	290.0
178.920242	124.0
179.026672	546.0
179.037903	205.0
181.025116	75.0
191.030212	108.0
191.064163	160.0
193.080551	100.0
195.054077	94.0
199.086639	70.0
201.110596	95.0
201.135086	82.0
204.068115	63.0
205.0448	341.0
205.058746	135.0
205.081238	195.0
207.035919	70.0
216.072525	65.0
217.075653	96.0
222.076981	72.0
231.098267	150.0
233.07399	238.0
234.063583	140.0
250.504288	105.0
251.083817	79.0
253.081223	79.0
257.074615	73.0
259.0896	434.0
261.069275	2030.824585
263.064697	73.0
264.064209	68.0
265.07843	65.0
273.103699	66.0
275.125214	179.0
279.079834	5139.475098
280.092255	276.611572
281.074829	106.0
293.127838	190.0
294.537567	115.0
301.102173	99.0
303.105896	203.0
303.116211	1382.0
306.115723	134.0
319.111115	91.0
320.372101	95.0
321.126434	15333.0
321.1521	242.487091
322.120209	597.262268
322.142273	111.56501
322.372772	100.0
323.155579	121.0
336.158447	64.0
433.583771	96.0
504.056854	114.0
526.249634	119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217408
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Icaritin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(O)c(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc1
INCHI=InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
INCHIAUX=TUUXBSASAQJECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217408
SCANS=5925
55.022102	740.624634
77.040092	35.237644
81.073494	100.483253
109.102524	221.779373
135.044159	2842.92627
135.054184	65.635292
187.072983	838.305115
313.071198	18840.759766
370.135101	736.195862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217409
PEPMASS=361.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
INCHIAUX=YMTINGFKWWXKFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217409
SCANS=5926
59.053082	660.235107
93.035233	2545.99707
111.000496	7778.894531
121.029053	17205.570312
138.994797	27263.523438
139.006409	3338.36084
233.036621	7355.578125
233.055664	72.066818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217410
PEPMASS=309.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delpazolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2c(F)cc(N3CC(CO)OC3=O)cc2)C=N1
INCHI=InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3
INCHIAUX=QLUWQAFDTNAYPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217410
SCANS=5927
21.458918	11.0
22.37014	11.0
42.141987	11.0
45.038277	125.0
46.143078	11.0
60.167351	11.0
66.361023	11.0
67.450317	20.0
68.210838	11.0
73.853508	11.0
93.890198	11.0
119.577034	11.0
121.065483	81.0
123.052216	89.0
154.723373	11.0
172.085571	145.0
172.095871	11.0
194.085739	95.0
210.496582	11.0
211.089462	90.0
222.297058	11.0
224.72966	11.0
232.700729	11.0
308.11673	95.0
308.158081	109.0
309.167603	230.0
311.023804	11.0
313.110229	11.0
361.719757	11.0
367.525879	11.0
370.5914	11.0
434.169342	11.0
452.448639	11.0
484.189301	11.0
501.932831	11.0
515.549866	11.0
541.223877	11.0
558.473694	11.0
622.349182	11.0
638.421753	11.0
726.049561	12.0
728.709656	11.0
735.713318	11.0
766.722168	11.0
775.077148	20.0
785.219177	11.0
806.69989	11.0
816.112549	11.0
841.886902	11.0
846.724243	11.0
1017.392029	11.0
1040.20105	11.0
1046.613403	11.0
1068.164429	11.0
1088.421509	11.0
1277.432373	11.0
1299.168213	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217411
PEPMASS=270.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pramiracetam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C
INCHI=InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)
INCHIAUX=ZULJGOSFKWFVRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217411
SCANS=5928
39.023945	83.106003
39.682781	33.339172
41.039078	306.332336
42.034637	64.123619
43.054649	240.861252
44.049969	432.096344
51.664417	23.832006
58.064812	44.077801
60.080647	44.194519
68.049644	519.674805
69.033691	1888.785034
69.039459	55.156483
70.065117	7431.22998
70.072746	140.642227
71.062698	104.774162
80.053452	59.786335
86.096764	699.036377
97.075867	139.891724
98.052948	26.043627
98.060158	20978.501953
98.069397	196.282578
98.672432	11.245541
98.850143	10.005453
99.055511	14.192404
102.127464	137.69754
103.122383	76.00901
125.071831	225.317612
125.079155	16.320606
126.054596	282.169159
128.143433	500.808136
145.168579	47.428722
168.112854	146.699875
169.097305	7809.936035
170.09169	20.152325
210.159988	185.744415
211.145096	37.256012
228.171326	429.905243
270.217773	770.110962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217412
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1
INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217412
SCANS=5929
42.034416	19.603027
45.033855	63.952538
55.02203	93.025253
55.028629	56.479004
57.033173	153.715942
57.044662	89.612709
61.029053	24.09767
67.029022	334.975006
69.033241	90.843582
69.045403	23.835857
71.012321	50.661983
73.02919	89.483734
73.045372	32.180027
82.039764	167.524811
92.026077	48.087975
94.039757	205.7948
94.046387	20.822716
96.05439	12.448652
107.035202	266.130463
109.0261	147.623322
109.050873	417.623901
110.035141	993.953064
121.051521	463.306335
123.065422	19.792936
124.038109	42.619953
124.050537	514.255371
134.046326	2393.259277
134.058014	23.519558
135.030396	1421.998291
135.041382	88.303787
149.04599	5300.92334
149.058136	33.857704
150.051315	121.943649
151.04924	579.583862
153.041779	147.380447
166.072479	12402.848633
166.081787	37.864174
166.090179	28.96726
167.055145	369.550873
167.067154	144.901505
167.212402	17.848629
178.071365	29.072998
232.083847	23.677614
266.018524	37.145794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217413
PEPMASS=350.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMD-070 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2c1nccc2
INCHI=InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)
INCHIAUX=WVLHHLRVNDMIAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217413
SCANS=5930
70.066368	39.63343
72.080887	97.124397
84.081009	457.655518
84.08934	36.890266
86.097069	146.658386
117.058723	52.843849
119.061226	74.982323
130.064713	33.094475
131.060593	154.082687
132.081024	533.160034
146.069351	71.000374
146.098602	11.42675
147.09198	68.943893
201.137955	33.646187
218.152893	23.917377
220.182556	27.283875
232.182281	39.502804
262.134918	74.734695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217414
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dofetilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217414
SCANS=5931
42.033539	344.584045
44.049999	2585.330811
58.06601	1475.280518
71.073311	596.877563
77.04023	177.44632
91.054474	4311.041992
92.049644	250.853348
93.069206	213.160355
103.053436	656.924622
106.066101	830.997375
107.073082	3685.165527
107.085594	137.261765
116.049606	246.997025
118.065422	16329.291992
119.072906	23898.900391
119.080093	155.832108
119.088425	137.798767
120.080849	26594.228516
121.064133	1060.703491
135.068634	329.511414
176.131073	774.568298
179.118423	1772.033936
185.050964	340.49176
197.052338	503.047058
198.058212	40439.449219
198.069443	144.18605
198.090302	83.65509
200.054199	1275.317017
200.505112	16.184559
228.092834	179.550705
241.101807	274.220886
245.096542	1630.124512
255.116577	6034.022461
255.127411	138.511032
257.096466	1247.393799
363.162933	683.078796
442.119873	68.534035
442.146484	10193.711914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217415
PEPMASS=261.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pincainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CN2CCCCCC2)c(C)ccc1
INCHI=InChI=1S/C16H24N2O/c1-13-8-7-9-14(2)16(13)17-15(19)12-18-10-5-3-4-6-11-18/h7-9H,3-6,10-12H2,1-2H3,(H,17,19)
INCHIAUX=RJOUHGWLHPOQSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217415
SCANS=5932
20.343184	43.514641
33.296597	64.213821
39.023453	470.071594
40.643326	73.192101
41.038822	984.50647
41.042393	64.967346
42.034321	1684.664673
42.576855	15.353679
43.054989	189.06958
44.04977	6814.36377
44.059139	111.68956
45.046421	40.541336
53.038696	336.280151
55.05439	15857.960938
55.60593	14.502968
56.049545	747.981689
56.061024	94.749039
58.011971	59.495811
58.047146	51.870853
58.065247	58138.136719
58.074352	962.089478
58.286903	120.322456
58.428577	25.271849
58.545425	21.356159
58.613201	36.404854
58.796112	12.049642
58.91798	32.845165
67.055397	322.082703
68.048599	67.546021
69.056229	253.278152
69.070007	1754.91748
70.064987	1332.086426
79.054855	157.403046
81.07003	505.569733
82.064125	171.261246
83.072861	428.82666
83.085617	1740.255493
84.080818	2231.526367
105.068848	234.796432
110.097321	248.748749
112.050941	87.973976
112.094421	111.063538
112.111969	135543.296875
112.125183	1917.052246
112.133507	15.812423
112.202553	34.323574
112.418343	167.780869
112.424202	106.224205
112.584885	31.020674
112.662827	16.727293
112.672432	28.224169
112.730171	72.743462
112.801636	17.429228
112.836266	11.368776
112.895065	32.251488
112.935356	34.334816
112.956818	22.9548
112.975815	30.819901
113.000015	66.915176
113.052116	29.004013
113.261696	15.958689
113.269485	14.803116
113.279449	23.517395
113.504036	41.291973
132.080383	56.102989
134.097244	214.859894
243.185364	178.352554
259.182434	57.947086
261.196869	877.194519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217416
PEPMASS=397.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dinaciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1
INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3
INCHIAUX=PIMQWRZWLQKKBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217416
SCANS=5933
41.038727	170.537674
53.038769	1127.165527
55.053955	294.521179
56.049522	211.051636
65.038834	1327.611328
67.041306	182.560898
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70.065773	206.41246
78.034218	790.545166
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82.064857	789.202576
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84.08091	4467.236328
92.049622	25800.259766
92.060562	290.535614
93.044891	740.058655
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95.06031	639.021179
95.085785	572.148438
96.055214	717.669006
96.080536	144.176407
97.075264	231.751892
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104.049774	358.345093
105.04493	193.819305
107.051086	212.469559
107.060814	461.726807
108.043953	607.855286
109.063797	319.962555
109.076569	183.482681
110.035149	144.202484
110.07119	838.46759
110.096695	1522.026611
112.112373	241.426163
118.051414	256.394592
118.066582	224.673828
119.060455	10049.44043
119.07206	183.932602
120.056023	1029.076538
120.067719	207.318817
120.081711	286.904602
122.071526	792.233643
124.087212	265.648804
128.107162	4689.226074
129.045471	165.197052
130.122849	507.416809
131.060394	3251.018311
133.076126	682.412537
134.071793	977.931335
134.080399	177.955414
135.055023	200.402771
135.091583	176.370163
136.088135	422.506927
138.092361	169.711853
142.052353	189.726486
143.060883	467.462769
145.076431	270.503265
147.053375	256.085846
147.066254	404.593475
150.06604	234.015442
156.058701	313.191711
157.075974	463.27475
158.071671	653.934082
159.054749	1687.845825
160.073868	535.251831
160.08725	189.607544
161.08168	1162.655151
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164.08313	168.462524
169.07457	288.599609
173.081573	178.757736
174.065933	308.097534
175.098572	149.319824
176.092697	202.316681
177.102463	508.911194
179.117447	247.266144
183.081848	207.851028
187.099106	195.887299
190.107147	254.008072
191.092941	4319.291992
198.101364	144.037079
201.103134	143.394684
201.113907	244.470398
205.108414	686.815979
214.110107	452.63504
223.098236	178.344208
225.112442	517.461853
228.124863	410.523132
231.160751	148.370224
236.093094	222.612854
237.113007	393.76767
240.124191	7698.535645
241.148422	149.697311
243.148285	546.773682
244.155594	1090.795166
246.137604	191.149643
249.171478	349.910706
250.109192	190.202026
251.113892	366.408264
252.123932	2037.996338
253.119995	2734.944092
253.132874	828.589966
267.134094	679.549927
267.141693	795.772949
268.119904	2398.116455
268.14328	3385.925293
270.171661	465.419891
272.187042	168.782898
279.136414	235.759232
280.155762	647.00177
281.150726	1618.773315
281.163635	613.306885
282.156464	1675.07959
283.141876	985.394531
286.156586	395.395569
288.181976	2148.033691
290.19989	221.981995
293.151123	842.520569
293.166626	177.932159
295.168274	831.304321
297.146271	475.327484
307.166779	2264.181641
309.182068	1187.200806
311.162506	159.567978
319.167572	411.762634
320.1875	230.439575
321.182709	3861.814209
333.185638	252.337555
334.187805	924.625061
335.198181	14513.862305
336.221161	148.647446
337.17688	739.393188
345.192169	287.049347
347.197327	319.782166
349.213776	6770.134766
351.193024	2428.611816
351.204865	171.314148
351.230835	295.186859
361.214355	327.675262
362.222321	1067.715088
363.229523	1744.844849
365.208282	1866.363281
367.22229	553.56665
379.224792	5974.427734
397.234985	27213.306641
397.256958	143.714828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217417
PEPMASS=393.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Decernotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(Nc1nc(-c2c[nH]c3c2cccn3)ncc1)C(=O)NCC(F)(F)F
INCHI=InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)
INCHIAUX=ASUGUQWIHMTFJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217417
SCANS=5934
39.024563	25.062742
41.03896	248.862747
42.034157	457.823914
55.054527	498.887817
56.013855	286.33371
56.0485	89.575394
57.070251	1239.016113
65.038727	55.645721
67.028809	178.661636
67.041557	273.876587
69.044838	7881.098633
69.051506	159.496979
76.019165	197.916885
77.038452	93.318069
82.064964	2016.067749
82.071106	19.704943
83.0494	258.934296
83.061958	40.655964
94.039047	270.013428
94.065269	57.997154
105.897575	47.867958
106.009674	3521.314697
106.047066	86.770676
106.064888	189.388733
108.067879	42.984772
117.045197	261.347748
119.060455	1313.239136
123.092117	571.605469
126.01606	1339.583374
126.053787	120.877434
142.040283	43.698349
144.055527	9690.018555
144.065842	131.147781
145.668304	20.81741
154.083527	186.97583
162.072281	84.175423
168.054459	325.302307
170.072632	290.753601
171.065735	127.165474
182.078217	501.147369
195.06636	3172.443604
210.091248	50.314644
211.098526	1454.9729
212.022964	22.236084
212.07962	123.215645
212.092957	39047.945312
212.102402	136.827438
212.110275	192.857742
212.52121	12.311324
212.924286	12.195162
212.980576	14.766598
213.023041	15.138385
213.11084	50.00312
213.320923	21.199249
214.573166	19.302889
214.642883	16.327391
225.113678	2935.591064
237.098557	53.254181
238.108887	212.591721
249.115021	104.506584
252.123352	550.83905
266.095367	41.076492
266.140472	32785.429688
266.160156	205.748032
266.359314	27.998747
267.014709	23.612158
267.343323	25.960093
267.384277	15.138385
267.525543	12.346281
267.851898	17.962976
268.137024	102.002235
270.16745	19.913643
393.140137	69.249397
393.16452	17901.929688
393.186218	151.071228
394.188904	36.482258
394.555756	13.146217
394.786102	13.873322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217418
PEPMASS=402.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setoperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c(=O)n2CCSc2n1
INCHI=InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3
INCHIAUX=RBGAHDDQSRBDOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217418
SCANS=5935
55.055428	39.205517
58.996098	44.109474
59.99091	149.880066
61.011417	99.860825
65.038475	338.017792
65.041809	45.887257
67.054451	688.928284
68.04995	62.58461
69.033508	281.129486
69.042946	25.664776
70.028671	439.078522
75.606598	30.52973
81.057564	50.173756
82.065811	213.281921
85.970016	29.964643
86.005737	776.927795
91.054733	44.379955
92.050041	502.509216
93.033119	251.152176
94.029015	161.979568
95.048286	50.096645
97.010193	55.554398
103.031799	271.980255
107.062027	335.583221
108.080048	91.742073
110.060188	758.770508
110.99044	36.545998
112.023216	34.568375
113.016937	144.066238
118.066368	75.039574
124.020767	239.800659
125.041405	24.311789
126.037201	191.406326
127.032532	1255.841064
129.011734	1797.39917
134.082443	44.444508
135.055862	132.665344
136.076431	635.683105
139.030319	36.48745
140.051102	204.067703
152.017151	371.565186
152.052673	1118.553101
153.045853	36.180267
167.063187	1030.019897
167.074677	16.310547
168.048279	61.394733
177.048813	43.479385
193.042038	61.35936
194.980377	35.772976
195.012314	28.915712
195.058762	33013.285156
195.068619	95.331314
195.07489	122.87146
195.085052	28.856127
195.092682	33.900536
195.160248	19.711439
195.373383	17.810953
195.752151	13.093376
195.891418	21.353367
196.003372	10.599429
196.074371	86.469315
196.081985	20.002283
196.173157	24.472919
196.252243	24.409292
196.643799	19.028708
197.052094	536.851501
197.057785	214.52356
200.460388	14.854233
402.164642	1693.290527
402.210876	38.942734
404.159393	27.504732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217419
PEPMASS=422.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-28326 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C
INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)
INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217419
SCANS=5936
57.033619	935.213989
67.055382	665.297241
77.038734	887.10022
79.054688	423.835815
80.048576	364.598969
84.079903	54.886227
91.054848	1281.487427
93.069878	1626.296265
105.070107	4383.385254
105.078171	172.809555
118.063774	181.30191
120.080978	9115.446289
121.064705	1296.955811
121.077286	90.847305
134.097	163.687073
148.07579	83705.398438
148.090195	1280.835205
148.111618	487.469757
148.572693	53.533901
149.059967	22754.837891
150.074142	226.924789
150.495453	26.693645
162.128967	296.897034
188.14473	110.667374
204.044312	23.006567
204.10202	43390.671875
204.119278	293.901489
204.996002	24.140043
217.131439	250.914627
217.171082	385.030518
218.170105	80.787712
287.176636	625.246155
422.281097	862.457336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217420
PEPMASS=349.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZATOSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2
INCHI=InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)
INCHIAUX=SPKBYQZELVEOLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217420
SCANS=5937
39.022835	113.726913
41.039761	173.746033
42.034042	449.865967
44.049801	605.087097
50.015003	91.109688
51.024765	149.809662
54.033527	95.235466
55.054043	162.677811
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57.066612	88.685875
65.039078	259.417664
67.054367	5238.270996
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68.049141	453.434265
69.069992	482.782257
70.065681	681.306824
77.038452	5295.215332
77.046722	48.560844
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79.05468	291.693512
81.058502	198.332153
82.065292	414.729645
91.054199	5683.652832
91.064682	31.480219
93.069855	8387.703125
93.077217	79.932243
93.082428	80.155823
94.066002	212.360443
95.05024	247.872452
95.085335	621.800415
95.094414	69.844788
96.080643	1997.789917
98.096558	6940.295898
98.109001	152.847504
105.044678	344.810211
108.080032	32.179062
109.089233	347.408752
110.095993	1452.619385
115.054245	112.189911
117.071129	151.224548
122.096519	135.363235
124.112	5673.569824
124.120842	125.947975
138.993942	396.232971
140.106476	29.395422
141.13768	255.653366
146.07193	124.002586
166.989075	3542.221924
167.002365	40.348606
167.010498	57.177536
168.986115	318.304474
185.002472	242.586884
208.052979	92.803627
209.020523	122.692833
209.036041	22450.830078
209.047089	104.803406
209.052841	47.11388
211.114899	16.283003
226.06282	5010.710938
227.059433	102.491798
318.125366	14709.451172
318.142456	219.510376
321.351929	19.93144
349.167938	6403.368652
349.19696	136.254791
351.176331	95.333206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217421
PEPMASS=412.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fesoterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1
INCHI=InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3
INCHIAUX=DCCSDBARQIPTGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217421
SCANS=5938
39.02309	180.600754
39.026752	44.830513
41.039009	1101.417969
43.018349	63.531467
43.054516	3240.388916
43.063313	13.013672
58.066231	50.586357
60.081497	114.888535
70.064049	73.216873
71.048622	379.908203
72.081047	1103.374634
77.039536	120.878914
79.054314	107.015472
86.096115	295.614227
91.054176	4262.654785
91.070267	70.440781
95.049347	73.134201
102.127106	205.257965
105.033516	1161.635864
105.069756	440.56958
107.049805	555.249084
114.129112	110.749252
115.054665	357.09259
117.070045	1413.955566
119.049118	341.223999
121.065971	93.772774
129.068497	159.878143
133.065186	1200.554443
136.075439	110.548294
137.059753	743.752197
141.06813	72.015991
144.081375	87.202347
145.064941	844.167114
147.079651	66.652641
152.061615	322.434326
155.085358	88.320648
163.074417	112.112175
165.070206	91.40889
167.086014	1002.515076
176.144455	81.415321
177.069748	224.697906
178.121597	58.537502
179.084045	88.835777
180.09697	101.238113
181.101257	438.96814
183.081055	239.146179
193.07489	82.914536
195.080338	2798.445068
195.118484	107.742462
203.084808	42.813072
205.101562	282.477722
211.1091	79.409027
213.090256	2477.763916
222.127304	1458.02124
222.13681	175.647079
222.719604	27.783247
223.111511	14086.4375
223.1241	93.373512
228.146774	28.105925
240.138687	174.408997
258.143463	48.916981
264.175262	3083.843018
265.155396	89.024971
265.160217	476.417358
265.190643	59.510601
280.171478	48.308247
282.175598	168.122101
282.185486	1265.247803
298.182312	182.078705
300.195984	4523.137695
300.216064	104.685455
307.224915	37.154106
312.235382	71.082214
340.229736	59.490685
342.243256	631.382507
352.222626	71.39711
368.224915	322.515411
370.211182	85.717987
370.238342	12104.779297
370.290741	37.720917
371.275391	60.648392
372.059967	26.012804
412.284973	12906.220703
412.313171	55.116859
413.315155	27.212921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217422
PEPMASS=399.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idalopirdine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2
INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217422
SCANS=5939
51.00396	87.263588
65.038467	483.376404
66.035553	59.604687
77.038528	194.016769
78.04599	524.14801
90.047623	167.129929
91.05452	4621.150391
91.062874	111.9142
97.04554	76.057579
106.041412	632.449646
107.049416	1218.153442
109.044991	371.43457
115.016563	125.72171
115.054817	2951.743652
120.057053	68.634651
121.043839	69.222992
123.061211	207.433289
130.064209	88.941063
133.04483	216.739471
135.047897	281.502808
135.060638	2068.027344
135.066696	109.635361
140.049332	157.938217
141.057526	50.83086
142.065186	1539.48291
145.044724	320.466797
146.053513	38.45472
148.056381	118.025032
150.071777	1396.803467
150.088486	37.561562
153.052322	93.280563
161.06337	1277.460938
161.076218	45.390823
162.07135	25573.193359
162.082367	134.745438
162.090057	90.681755
163.055878	74.464561
173.05249	159.244217
221.058395	32977.683594
221.075546	296.302246
222.003693	22.355574
222.109467	24.463671
222.231232	24.004658
222.584183	28.986771
222.605164	40.538528
247.072296	76.526138
250.08519	4169.740723
250.111526	56.438633
267.102539	60.7248
382.123047	441.373901
383.120636	38.792904
399.149902	68.648483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217423
PEPMASS=436.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sigma-LIGAND-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cc(OCCCCCCN3CCC(O)CC3)cc2)c1=O
INCHI=InChI=1S/C27H33NO4/c1-20-26(30)24-19-23(11-12-25(24)32-27(20)21-9-5-4-6-10-21)31-18-8-3-2-7-15-28-16-13-22(29)14-17-28/h4-6,9-12,19,22,29H,2-3,7-8,13-18H2,1H3
INCHIAUX=RFUIYSLMVBVREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217423
SCANS=5940
38.014473	28.285597
39.024715	30.2561
41.039833	107.966026
42.034756	78.679428
44.050152	540.368713
53.039036	105.148201
55.041962	142.165573
55.054409	3199.579102
56.049706	1190.427002
58.066147	551.701904
65.038872	132.300507
65.04493	26.358099
67.054359	152.343079
68.050255	186.523544
69.070137	86.763252
70.065315	1769.880371
72.046173	73.282822
72.081589	23.607195
79.054298	122.747612
81.069763	212.855347
82.064537	339.045593
83.013878	14.437769
83.072876	946.719666
83.086365	95.681625
84.081116	2092.876953
84.091957	75.02005
86.097214	29.473036
91.054184	99.724152
93.034065	94.350174
95.083511	34.847672
96.08136	585.135132
97.083725	38.438633
98.089325	49.455353
98.096581	6622.5
98.104568	62.463509
98.114487	36.8932
99.094208	19.681091
103.054558	52.134262
105.033043	170.067963
108.081917	92.841164
109.028053	76.273643
110.096497	951.029907
111.105461	55.296188
112.111977	1127.677002
114.091217	770.497314
115.056023	72.539757
121.028839	498.395264
121.039452	42.384586
122.097237	64.23362
124.112335	2716.524414
124.121017	70.096275
124.13942	12.376671
126.128242	392.890778
136.112396	51.465771
137.023911	51.049072
138.12735	211.927811
149.022934	741.915588
152.144348	171.118073
166.158981	688.971069
167.083817	100.521523
179.084625	55.387032
184.169388	94.256912
235.079529	47.053951
253.086136	1012.448792
265.087433	99.357185
279.102814	18.07132
321.147003	230.467377
321.152893	40.923004
333.149658	47.91243
334.149902	25.676146
335.165405	766.215454
335.178619	42.651287
336.162354	47.317463
350.179321	34.962894
364.186035	74.130463
364.190857	3291.572266
364.211517	73.03064
365.212982	45.456264
366.188873	41.719856
375.193878	65.22702
376.194214	101.350273
390.209717	147.078094
416.221497	243.228882
418.076843	10.659181
418.209167	42.770653
418.21814	40.903282
418.23822	20520.601562
418.263	92.018715
418.300171	13.962777
419.266907	17.549009
419.44278	20.024944
419.665833	10.957059
419.846954	24.380091
420.218353	41.890842
420.400635	24.15777
420.635529	11.005421
436.248627	6493.310547
436.278839	42.464176
436.289276	22.549992
437.271942	50.057751
438.251221	94.732086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217424
PEPMASS=386.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tioconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1
INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217424
SCANS=5941
44.979759	254.182281
68.979675	223.050507
69.044846	2296.989502
69.054489	100.915001
70.994362	57.137638
72.983406	330.040222
78.940208	474.825928
80.938194	111.250008
81.04451	433.169067
86.999474	380.979736
94.994843	804.260742
98.999245	46.203705
102.941414	119.858368
130.945679	64.072975
130.957092	168.171829
130.971588	77432.726562
130.985214	607.491333
131.085968	33.479763
131.142517	36.899616
131.303558	25.678099
131.636795	21.513737
131.759399	44.522572
132.28891	17.495497
132.968765	10482.457031
133.142776	16.606636
133.859802	15.440592
158.976471	190.335083
173.979858	141.453308
184.031235	51.593758
199.009354	328.583527
217.993439	128.624542
252.962326	149.85437
253.971008	236.059753
288.941193	222.854187
290.939301	185.225784
386.989105	3090.080566
387.02066	40.282566
388.986511	1671.833252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217425
PEPMASS=517.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOTICASONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=MVLBCBPGBUAVJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217425
SCANS=5942
57.033257	354.585114
67.054329	146.873093
69.033012	67.373604
77.039146	114.28154
81.069214	136.947083
91.053329	650.758362
93.069756	411.047729
95.085045	102.882195
105.069771	437.767609
107.047935	165.826904
107.085136	1573.84082
109.065308	96.292435
109.102486	366.715332
111.059036	103.484962
115.052116	126.427696
117.069931	450.922272
119.085938	598.207031
121.065002	5194.79541
125.03981	67.047005
125.059372	128.167831
129.046829	101.291107
131.085648	554.347717
133.065292	441.03479
133.09967	69.510391
135.080078	1140.567017
139.054733	501.934052
141.070755	164.636368
143.084946	367.982544
143.100494	10.355186
145.064255	422.754944
145.098022	82.243347
147.080353	221.766327
149.057861	77.408806
149.095825	135.983398
151.092529	664.85614
155.060425	77.937714
157.067581	92.985329
157.099503	241.663559
158.072327	176.732178
159.082001	708.396118
163.057816	144.940506
163.0923	325.739136
165.069901	272.440582
169.064423	123.065987
169.099976	34.551846
171.080612	627.166687
174.100555	31.466135
177.072601	242.265305
179.086288	1531.934814
185.059952	196.000153
185.097427	158.826294
187.074493	120.950356
191.083679	138.495453
193.044357	121.399704
195.08017	75.970306
199.073486	205.284882
205.065262	1176.770264
205.093338	53.255348
205.103104	149.988861
208.121002	12.192994
209.094574	176.089386
209.101791	157.486603
220.089371	88.051971
225.126266	108.06778
235.111908	215.26535
237.128067	227.697693
238.100479	91.710121
239.086365	97.929077
245.094025	175.248444
247.147217	113.205711
249.124069	231.973465
250.147278	62.474579
251.106689	166.630905
251.143051	619.393372
255.116211	100.039513
260.118805	386.712769
261.051453	183.662079
265.157867	1596.323364
266.182159	17.0137
271.153229	49.926331
275.142975	2766.917969
278.130493	86.005241
293.153381	2173.268066
293.165161	146.386536
295.148651	948.241821
295.162445	66.410881
303.135193	283.609741
313.161163	661.492493
314.167999	80.906013
321.147583	85.398018
324.144653	145.083542
333.161346	227.905197
341.157043	136.522186
361.157715	109.835968
377.117828	223.184906
379.111847	133.130829
379.172302	173.621689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217426
PEPMASS=430.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Florifenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCC1)c1ccccc1Nc1c2ccc(C(F)(F)F)cc2ncc1
INCHI=InChI=1S/C23H22F3N3O2/c24-23(25,26)16-7-8-17-20(9-10-27-21(17)15-16)28-19-6-2-1-5-18(19)22(30)31-14-13-29-11-3-4-12-29/h1-2,5-10,15H,3-4,11-14H2,(H,27,28)
INCHIAUX=DQOYUDHAZMAVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217426
SCANS=5943
55.054626	102.758049
56.049549	507.132751
98.096497	7567.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217427
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALIBEGRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1
INCHI=InChI=1S/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)
INCHIAUX=SRBPKVWITYPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217427
SCANS=5944
39.022976	151.564194
41.039722	176.264206
42.03487	289.343048
44.049587	342.85083
51.023296	173.798187
55.018143	237.07959
56.04958	1175.228027
63.024071	213.516815
65.038658	512.63562
67.054527	244.985886
68.050491	269.976807
77.038704	5059.70752
78.0467	469.942871
79.054451	7345.325195
79.061714	122.653854
80.049843	103.962479
81.032722	117.173538
81.069031	90.21788
89.0383	1873.299805
90.046158	275.397736
91.042847	60.505291
91.054237	23679.808594
91.064064	230.614929
91.335312	10.109187
91.555252	37.868404
91.708969	27.186924
92.074646	75.81694
93.070061	352.098877
95.048737	442.4841
95.085648	317.690674
102.046257	342.828644
103.054298	6955.251953
103.06591	55.86338
104.049667	1925.260132
105.044662	498.578033
105.070023	13675.984375
105.086655	146.501114
107.049744	1314.870972
107.059074	62.067131
108.061546	46.635281
109.028419	983.800354
109.065445	973.936951
115.054298	4312.241699
115.066658	129.307098
116.048889	102.161545
117.033371	141.231857
117.057556	4708.889648
117.070129	7294.77832
118.0522	38.923458
118.065468	13064.660156
118.080299	95.84803
118.624397	63.155643
119.085258	1713.645874
120.080788	2722.07373
123.08094	158.384216
127.054855	1672.800171
128.048599	100.213387
128.062515	5719.52832
129.070084	9494.789062
130.065384	6618.703613
131.085892	116.981033
132.096527	198.437256
133.065262	7453.570312
133.083633	243.489914
135.046341	272.047394
144.081177	2487.972168
144.092331	58.163792
145.06514	336.851288
145.092209	185.342484
146.096222	17108.435547
146.114761	61.001366
147.046219	29.378658
151.075592	488.197968
155.059311	106.63797
161.060638	181.250275
163.051025	177.944946
179.070343	1661.44812
206.080505	237.999435
212.944717	10.109187
252.138458	117.672226
298.14444	13755.44043
298.162811	191.276611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217428
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALIBEGRON [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1
INCHI=InChI=1S/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)
INCHIAUX=SRBPKVWITYPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217428
SCANS=5945
91.054573	71.426804
103.052963	32.007671
120.078415	24.011662
128.063568	38.84317
147.103638	32.704144
223.110046	32.214886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217429
PEPMASS=374.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bendacalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1
INCHI=InChI=1S/C20H23NO6/c22-13(19-11-24-15-5-1-3-7-17(15)26-19)9-21-10-14(23)20-12-25-16-6-2-4-8-18(16)27-20/h1-8,13-14,19-23H,9-12H2
INCHIAUX=JMVGSDHINNGCAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217429
SCANS=5946
39.022835	54.149422
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43.018219	1178.925537
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72.045807	53.8158
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131.048965	79.905022
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135.014496	37.924397
135.044113	14418.901367
135.056412	179.440872
135.064896	50.630379
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136.135422	16.553793
137.082916	75.793808
149.060867	440.577179
159.067474	24.037012
161.060837	127.421135
172.076141	14.08056
178.060822	19.453102
178.086746	137.084961
179.070557	206.565384
190.08696	62.476494
192.099457	99.703773
196.095428	141.474686
204.100632	83.665565
208.096558	517.338074
222.112335	792.359802
228.101349	52.46196
230.119583	84.484924
246.111801	129.801392
246.116241	32.854633
247.117661	471.638947
247.124893	68.088799
247.158142	29.84738
248.127548	658.747742
249.126053	49.008015
249.250626	10.944884
250.107147	37.015076
264.122955	181.373505
266.134277	23.296259
266.138672	583.247681
266.147217	31.708061
338.136261	76.721962
356.149353	1200.607178
374.15976	7259.459473
374.198608	18.065571
375.145996	37.445133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217430
PEPMASS=367.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-BW2UI9E52F [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(-c2c3nc[nH]c(=O)n3nc2)ccc1[S+]([O-])c1ccccc1
INCHI=InChI=1S/C18H14N4O3S/c1-25-15-9-12(14-10-21-22-17(14)19-11-20-18(22)23)7-8-16(15)26(24)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,20,23)
INCHIAUX=VEJLWJSERUNEJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217430
SCANS=5947
44.979206	54.022808
70.994362	70.561325
91.053886	239.286179
97.008812	77.169952
109.010063	69.21476
117.04567	65.378761
125.005592	186.63298
142.053284	36.178135
142.065277	77.909355
144.053955	176.923599
147.025543	46.03968
160.023087	60.508492
168.052155	33.707874
169.060074	69.018822
170.071213	121.053871
186.067535	83.840523
188.028	69.024086
199.074524	426.725311
202.032257	25.089985
211.018143	98.461044
231.032837	531.355591
232.063095	84.848915
232.076675	52.676243
242.080185	634.56311
246.032349	75.765854
248.034927	89.838814
248.044235	32.870407
259.025726	193.378784
264.049713	23.905636
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265.045471	209.606995
272.036713	180.907074
276.112976	46.933067
280.065216	1141.358765
289.037506	469.838348
289.053009	63.596748
307.076477	202.930878
307.084045	142.437073
307.10379	47.135929
318.108276	53.023487
320.060913	29.14179
324.081299	216.277954
335.05957	239.664917
349.069092	62.589821
350.08316	5487.827637
350.097473	52.208881
351.098969	22.238506
352.077484	109.895012
367.085083	724.832336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217432
PEPMASS=545.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217432
SCANS=5949
55.017681	60.92662
153.069504	139.863129
171.080429	24.785143
181.063995	472.77832
183.059906	211.837875
199.075851	371.761566
231.060867	399.481903
231.071609	53.327343
249.072205	2869.071289
249.08374	107.424065
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298.753937	15.04514
298.986389	32.934772
299.035461	40.245792
299.048218	89.927444
299.068848	58778.214844
299.08078	57.883492
299.090057	411.581482
299.570465	21.836386
299.581329	18.587643
299.860352	13.993887
300.054901	95.60762
300.0961	25.665077
300.109039	11.816957
300.236084	17.214071
300.301392	24.40292
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300.39035	12.908438
300.409576	27.389519
300.438354	21.91206
300.486481	11.528435
300.78421	19.628876
444.701721	47.46664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217433
PEPMASS=343.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-0777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1
INCHI=InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3
INCHIAUX=YXEQXPNSBUIRDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217433
SCANS=5950
39.024307	81.047264
41.039127	173.276016
43.018166	1021.744263
67.0541	376.505035
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79.05468	1027.671631
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103.054428	427.166962
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115.054665	944.135315
117.056038	57.833805
117.070274	14351.78418
118.066582	491.721344
119.047783	333.96521
119.085571	2666.9104
122.060722	927.497437
124.07476	47.685795
127.054207	321.524933
128.062683	2179.642822
128.071671	104.050972
131.074081	355.539124
131.086121	1396.643677
132.080887	561.905823
133.100189	691.924866
134.061447	43.936432
136.075806	9712.981445
137.070923	50.303467
138.090973	45.141163
141.070938	146.63269
143.085495	3796.565918
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148.112427	9185.339844
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159.080124	712.952881
161.096466	9224.338867
166.121033	155.140457
182.140182	110.551689
190.121384	53.818642
192.1026	245.081314
236.146027	102.261513
254.154282	7138.476562
254.1651	42.070557
256.172241	192.687897
308.200165	576.548035
326.204498	87.265968
326.216522	402.078552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217435
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dienogest [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N
INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3
INCHIAUX=AZFLJNIPTRTECV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217435
SCANS=5952
41.039104	35.278164
42.034416	34.826866
53.038502	54.483055
55.018337	242.614639
55.054516	154.359268
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103.053825	31.836348
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213.127594	61.010162
221.131485	72.848763
224.142288	38.525909
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226.169922	11.761276
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233.13237	32.23695
235.149063	157.748291
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251.144226	24.374434
252.149124	43.151527
252.173477	30.837685
253.157928	321.461426
254.156677	41.769135
266.15686	12.311051
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294.177795	26.794365
294.184723	526.1203
295.171356	10.968488
295.19339	24.230688
312.111328	19.932779
312.196411	3542.89209
312.21402	17.70439
313.189362	88.054466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217436
PEPMASS=534.403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)
INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217436
SCANS=5953
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437.334045	25.181839
437.449493	29.762508
437.632721	11.959447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217437
PEPMASS=431.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL159363 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1
INCHI=InChI=1S/C28H38N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,17-20H,5-6,8,10-16H2,1-4H3
INCHIAUX=FAFPTRSSYYJGEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217437
SCANS=5954
56.04998	137.373825
57.069847	355.108795
82.065636	336.893921
92.049446	219.353378
109.076073	634.599243
133.076187	146.196976
135.091599	3338.636719
135.105835	21.109928
136.044617	21.702658
147.091461	143.483322
159.090805	88.905548
161.1073	1985.875366
162.103241	98.022141
170.096817	293.583466
172.113861	85.082344
182.098526	28.472506
183.105484	98.518105
190.133972	2677.782227
190.150787	54.828323
191.128799	24.36833
191.143997	84.855835
196.112259	488.438141
197.119003	1421.452148
198.127914	1503.969727
199.125183	52.010231
210.123917	32.906635
211.135818	691.516357
228.174713	347.974091
254.17894	76.013138
254.190323	23850.111328
254.202408	151.455338
254.209534	83.750366
254.213654	50.386433
255.145065	11.145117
255.182266	24.262466
255.245132	25.050539
255.602463	17.119162
668.544006	14.147398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217438
PEPMASS=428.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panomifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1
INCHI=InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2
INCHIAUX=MHXVDXXARZCVRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217438
SCANS=5955
39.023327	62.488495
41.038792	378.630676
41.043888	104.609581
42.034035	2506.829346
43.054295	218.309036
43.060673	54.195415
44.049793	3554.897461
44.056225	29.94146
45.034145	1552.209106
53.038868	115.523888
55.042446	113.720535
56.049774	343.584534
56.056595	34.066326
60.044647	267.644714
62.060337	69.270767
68.049377	682.272522
70.065292	14323.802734
70.072693	173.018631
71.062073	106.573746
74.060356	130.963943
88.032875	36.194828
88.075821	14931.086914
88.791489	20.207941
91.054138	181.940582
96.080055	48.094971
107.047874	75.661133
127.035759	30.735052
169.045105	83.722977
183.059906	72.510597
192.093475	54.259365
208.082169	49.109093
208.0896	87.743408
209.074738	22.625065
221.075821	53.17186
227.06694	463.801056
233.055328	102.460983
247.072098	500.173676
248.142838	34.805904
249.07222	137.140274
253.081833	40.436497
254.106964	29.579556
261.089417	61.16761
269.097626	35.31694
273.091095	50.741322
279.114685	57.561478
281.09491	97.991432
284.115601	71.412827
289.080078	128.172928
289.08609	50.500027
297.097198	17.431667
298.136963	20.2148
301.097534	75.335434
301.105682	19.10577
308.113098	23.047907
327.116577	78.159088
338.093597	42.617214
340.108063	92.282249
350.157837	72.706696
367.128448	171.5746
368.138092	40.293148
370.154846	19.178043
381.151123	25.793385
410.173431	451.205048
428.184601	1032.241333
429.189636	50.679474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217440
PEPMASS=336.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZOXEPINE DERIVATIVES [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1
INCHI=InChI=1S/C17H15Cl2NO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-13(18)14(19)8-16(11)22-10-17/h3-9H,10H2,1-2H3
INCHIAUX=XYCKKTSSQCRVRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217440
SCANS=5957
41.038872	64.343994
43.018669	270.647766
55.05545	84.961914
65.038734	137.333328
78.033966	809.821838
80.049149	186.926758
92.049126	406.387482
96.043831	328.493713
104.049545	161.577255
106.029144	109.820633
106.065186	127.855713
110.060738	63.488274
111.000275	66.480034
117.05748	663.827637
120.08242	81.606995
122.060036	104.475067
130.064819	297.075531
132.080933	543.132507
132.960678	156.884018
141.058105	163.342819
143.072311	159.472397
143.087784	125.909767
144.043839	143.41243
144.081085	335.763153
148.955276	68.786667
154.065018	655.410828
154.075668	47.603367
156.083725	84.292816
158.058472	74.499458
158.095261	373.689758
158.975235	80.908401
160.113235	101.128654
162.021683	101.534683
165.053787	27.513842
168.080383	61.85014
171.081528	54.900356
174.970764	115.955345
176.027466	92.696831
177.045609	84.396301
179.073547	48.342319
182.06073	76.601593
186.971848	117.16925
188.02565	190.156616
188.950592	157.111832
191.029175	71.123283
198.971313	102.455711
200.026398	231.959442
201.047592	72.861786
204.020187	95.511497
206.049316	158.626175
213.025055	54.113377
214.041031	147.041229
217.029602	1475.331909
217.044662	17.238655
219.023941	63.985218
225.99707	134.104858
229.028763	165.19487
230.035355	421.646729
232.034103	104.812355
234.995941	166.121918
236.001816	378.596771
236.992325	106.327866
241.018494	1138.098755
242.035767	100.256439
242.043335	68.969231
245.02359	132.673859
248.002304	1048.765991
248.103821	86.867455
249.980118	87.006668
250.001694	213.319092
250.017181	29.316917
250.991196	272.641632
251.997864	1251.298706
253.01709	25.332857
254.072739	38.091129
260.00415	70.077583
262.018188	86.826691
262.987732	219.002853
262.993713	126.829315
263.99704	1397.003418
265.997681	233.507431
266.005341	96.337791
266.013367	106.890884
266.07489	44.172485
267.994629	252.299393
268.047729	94.388885
269.06131	207.582718
269.984222	47.543438
272.08194	52.730968
274.018616	143.904953
275.997711	343.275818
276.033508	163.2173
278.014709	331.949951
281.000519	58.298698
282.067047	60.864346
284.083984	463.86618
285.053375	93.892708
287.999817	75.733345
288.03421	196.829941
289.043915	104.218803
290.012756	269.400696
290.031525	69.158661
290.050934	664.017334
292.009155	124.725182
294.008362	141.694199
300.030792	29.019278
302.014069	79.416374
302.052002	222.203568
304.029358	4221.689453
304.042816	72.804359
304.053986	91.615601
306.024506	602.880554
306.052856	57.324451
318.044067	3642.621338
318.071838	43.526028
319.067017	63.384777
320.042603	599.540466
336.055634	7165.117676
336.076202	58.382008
338.045258	216.370102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217441
PEPMASS=652.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217441
SCANS=5958
136.060318	151.368576
179.080322	329.172852
294.013794	40.944637
294.028839	1317.487183
295.038452	456.869659
296.026184	557.420105
431.089996	252.598694
495.051361	1295.454224
496.059357	1505.804443
497.048431	640.417358
606.139404	72.723831
652.149475	107.190849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217442
PEPMASS=630.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217442
SCANS=5959
27.244864	26.316446
51.02282	191.160553
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72.045891	104.799835
77.038574	6895.302246
77.048958	166.649048
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105.033768	5441.692871
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444.068146	111.823738
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473.091583	39.582989
474.059235	2548.141602
496.058594	282.581848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217443
PEPMASS=467.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Loteprednol etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
INCHIAUX=DMKSVUSAATWOCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217443
SCANS=5960
69.032593	117.150543
79.05587	114.529678
81.069412	220.396851
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105.070175	684.586426
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171.08049	2402.974121
173.09726	779.158752
182.109558	86.121353
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209.094208	350.550629
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223.112167	1087.848022
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251.143845	220.328629
265.15863	4868.007324
265.17569	24.775009
275.146118	241.604126
293.156342	244.17186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217444
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1
INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217444
SCANS=5961
41.039196	67.530357
57.069889	1048.129639
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78.042511	41.644436
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144.04454	5529.637695
146.061264	67.35862
164.107727	57.098995
166.12178	446.749207
171.055756	574.717773
172.002121	33.694202
172.03923	62253.480469
172.067902	10.216118
172.251175	15.676845
172.41832	23.967892
172.42572	30.271387
172.783539	22.731464
172.907562	10.576363
172.977783	40.185726
173.190475	11.636226
173.269165	14.440417
173.558578	33.064934
173.948898	24.486769
190.049652	2903.765625
263.083344	184.05925
281.089386	305.858856
319.144135	6277.246094
319.158051	125.227859
337.15506	1360.282837
375.210083	216.846436
376.213074	138.387466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217445
PEPMASS=499.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DCZBAZPSPKOTOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217445
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275.114441	236.94693
277.142334	1184.370239
278.093445	725.89209
289.128235	310.4729
289.154846	98.321404
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307.119141	3103.420166
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339.09079	1704.848267
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388.202148	244.647308
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400.190338	1887.289917
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465.159973	3322.917236
499.148071	246.844543
499.166107	1162.870605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217447
PEPMASS=442.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217447
SCANS=5964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217448
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217448
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217449
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162725 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3cc4ccccc4cc3)n2)CC1
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INCHIAUX=DCZBAZPSPKOTOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217449
SCANS=5966
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499.203735	50.835335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217450
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FAFPTRSSYYJGEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217450
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217451
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DQOYUDHAZMAVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217451
SCANS=5968
56.044239	534.642456
98.094231	5709.124512
98.103256	126.681198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217453
PEPMASS=545.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
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INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217453
SCANS=5970
55.01239	70.371658
111.043236	10.385829
141.070511	14.950316
153.072403	92.08506
181.06955	369.267944
183.064957	145.018478
199.079193	139.254974
200.085037	26.51964
201.076675	23.580942
209.075455	87.891388
223.099579	38.067974
231.070297	249.78891
249.079758	2347.685059
249.095459	44.316578
259.07489	62.410709
298.824951	40.202007
298.936523	50.664368
298.978363	11.84455
299.025482	51.50058
299.034607	42.67289
299.051697	71.429131
299.078339	44713.71875
299.099548	220.927628
299.239136	30.936859
299.389954	22.640575
299.578857	25.196972
299.589722	22.464478
299.752838	23.774647
299.931122	17.069696
300.021759	19.665735
300.045135	24.354071
300.091583	42.405693
300.108978	76.86396
300.818512	14.590999
301.049835	10.419905
301.757538	13.466181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217454
PEPMASS=534.406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)
INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217454
SCANS=5971
38.00893	87.876915
43.046024	54.396614
44.043221	3230.500488
44.049301	65.086403
46.021496	45.905365
57.064503	51.315182
58.059551	170.7061
60.039326	28.862789
68.044891	35.968884
69.065155	534.458252
69.073639	35.464294
70.061897	18.127184
71.068962	63.654499
71.081818	110.722137
72.038666	19.962597
74.057198	42.446724
86.043388	60.479794
86.093185	19281.802734
86.104095	165.955429
86.109695	36.461864
87.05159	35.709763
87.089508	11.378411
87.32048	11.442594
88.035606	67.631348
88.10778	83.931152
91.051727	203.008698
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98.0951	36.724163
100.109818	1157.026123
105.068375	148.136093
114.089249	123.235619
114.127365	416.126343
114.133331	48.154137
115.051018	24.073328
117.052307	12.874051
117.070274	155.133987
119.084045	65.296616
120.0802	2396.985352
120.088501	90.194046
128.062592	80.588196
129.06987	1170.560181
129.078201	11.494178
129.139587	25.026091
130.123169	23.015663
130.144287	32.660294
131.085831	508.45932
134.098175	555.181946
139.123444	13.883624
141.103119	70.44207
143.087296	70.147072
144.085205	26.472683
145.087814	44.672943
146.098129	1127.514404
147.081512	41.962875
148.078354	62.711433
148.087112	31.845919
157.127213	40.576103
157.136246	4293.671387
160.114746	289.081909
164.110016	1249.298218
184.14949	311.404297
185.133957	328.590668
192.106323	695.522766
202.161255	49.798183
203.137802	25.639297
203.146698	64.301674
216.18158	2698.639648
216.195755	26.363075
231.124374	31.757666
232.175522	73.82608
233.209183	250.075333
234.192062	395.97171
234.201202	51.198795
251.156677	17.660774
251.21109	61.854622
251.219589	8207.364258
251.238007	74.441643
252.435699	23.86132
253.221207	25.885475
260.164886	34.889198
261.202972	204.098663
262.188843	21.967628
277.195648	47.479198
277.199524	646.467529
288.186584	38.365536
299.186279	10.828197
304.24762	39.717266
317.195984	57.645885
331.211639	17.268852
346.296936	142.680908
348.223541	29.677027
348.237885	3530.97876
348.255768	20.101063
349.228058	57.304031
350.073425	18.001598
350.292877	32.41378
364.305969	1119.124512
364.332489	17.729719
365.295563	32.023518
365.320465	28.835758
374.290955	97.73159
386.288574	165.565857
390.283081	83.163048
417.330933	1463.159302
418.344238	26.948153
435.052521	15.119796
435.266937	21.891655
435.341492	12859.921875
435.360992	44.507412
435.368958	120.039551
436.228607	19.803127
436.856445	14.094141
436.917725	13.49435
437.353333	97.872406
438.962006	16.097181
460.335999	41.441788
516.391357	16.715385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217455
PEPMASS=428.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panomifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1
INCHI=InChI=1S/C25H24F3NO2/c26-25(27,28)24(21-9-5-2-6-10-21)23(19-7-3-1-4-8-19)20-11-13-22(14-12-20)31-18-16-29-15-17-30/h1-14,29-30H,15-18H2
INCHIAUX=MHXVDXXARZCVRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217455
SCANS=5972
42.027584	291.390137
44.043125	272.385162
45.026962	79.493843
59.056545	45.556206
60.040031	35.736439
68.044891	67.159637
70.060501	1572.069092
82.061478	69.749519
88.072472	1338.873413
88.079346	81.062317
91.050224	62.342018
96.078331	209.817383
124.11235	31.708027
169.050293	52.27182
215.089462	27.334101
247.081589	30.900635
367.143219	29.27783
410.1828	13.358393
428.186066	53.210361
428.268097	171.055405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217456
PEPMASS=652.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217456
SCANS=5973
150.057083	113.365807
294.038849	663.030518
495.056793	353.302185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217457
PEPMASS=630.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217457
SCANS=5974
43.011734	75.521637
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65.033218	682.803772
66.040535	99.506203
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77.034668	9751.067383
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79.013847	249.777481
79.050385	3722.87793
79.056831	89.393509
81.066086	1588.24646
82.037682	90.029419
84.04129	605.536499
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91.051804	1090.357178
92.022858	1974.081543
93.025185	99.783592
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95.047043	854.186768
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105.031837	7406.958984
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107.060623	278.160645
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124.052773	56.796993
125.059761	25117.066406
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166.00914	187.875687
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200.80481	54.84338
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201.027115	203270.25
201.044525	8718.400391
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201.447281	612.039062
202.013458	68.973175
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214.044937	66.976074
219.03923	1019.901855
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245.0504	101.335762
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255.050156	306.059509
256.037567	132.754761
256.046844	95.354263
257.04483	74.268707
258.077026	141.220215
270.039886	1698.637451
270.077515	101.988739
271.072205	87.382225
271.080688	57.140244
272.03537	190.017761
272.054413	72.23748
286.074341	65.955605
302.06781	106.409386
349.096161	79.23642
365.090271	292.435425
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373.138702	106.752724
377.079529	61.777889
379.085632	101.198212
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381.10849	61.879837
382.113861	72.788437
392.116302	249.060013
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408.109375	1656.577026
410.107208	664.035889
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444.071045	105.850204
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602.174805	222.4207
603.173096	79.064705
604.16748	100.059151
604.181335	52.295135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217458
PEPMASS=467.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Loteprednol etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
INCHIAUX=DMKSVUSAATWOCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217458
SCANS=5975
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474.095856	11.0
514.136658	11.0
519.592285	11.0
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1172.899414	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217459
PEPMASS=449.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Loteprednol etabonate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
INCHIAUX=DMKSVUSAATWOCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217459
SCANS=5976
43.011112	128.0
128.877335	11.0
135.080658	117.0
139.115601	83.0
207.319778	11.0
289.7547	11.0
528.869324	11.0
778.308105	11.0
865.195801	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217460
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZATOSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SPKBYQZELVEOLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217460
SCANS=5977
46.059048	85.265053
57.026974	40.874214
95.046288	65.744415
101.059219	29.394775
268.070282	49.146988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217461
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1
INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217461
SCANS=5978
43.018814	127.761688
57.035305	108.047562
57.044899	83.276314
67.029076	373.537842
69.034508	38.502441
71.013176	140.319733
82.039963	141.541504
85.028305	127.279274
94.039719	257.527771
107.035049	355.87616
107.04763	54.007473
109.050201	458.124359
110.034981	1163.624634
121.050598	501.019073
123.064346	15.364931
124.050026	249.481216
134.017288	29.110254
134.045609	2259.172852
134.057877	72.298599
135.03006	1241.357056
149.045609	4666.048828
149.053436	52.070362
149.059509	66.97271
150.044785	326.344147
151.056229	52.269608
153.040009	74.454216
166.072205	12008.839844
166.086487	112.832077
166.095749	74.770332
167.055344	281.172882
167.065613	66.76281
174.2285	21.550001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217462
PEPMASS=442.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dofetilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
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INCHIAUX=IXTMWRCNAAVVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217462
SCANS=5979
42.034554	154.398727
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58.06572	1447.420654
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78.98584	126.616394
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108.045448	277.762054
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109.05085	69.919617
116.049477	146.881027
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118.064766	23061.792969
118.992958	51.272984
119.061073	179.321533
119.087906	131.522491
119.390762	15.175885
119.722076	10.927975
120.04126	67.480705
120.053307	62.879425
120.080551	38129.523438
120.093773	203.839233
120.48391	31.495821
120.691795	31.103859
120.899612	19.567846
121.064163	2189.471191
121.274773	41.175884
133.089127	236.635864
134.060303	774.291321
134.095901	281.638275
176.130508	1260.17627
178.108887	64.224434
179.118134	2648.878662
185.049438	218.944092
197.050446	408.3685
198.05806	56322.019531
198.07579	454.364441
198.351257	30.368486
198.468246	37.167526
198.477524	42.328293
198.756256	23.927975
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199.276077	46.415436
199.372604	69.336655
200.054047	1134.279419
200.627563	28.688421
214.053329	261.261444
227.086517	85.959808
228.093445	272.30481
241.100143	233.358536
245.095383	2365.016357
255.116272	6861.874023
255.13269	64.544373
257.095428	1692.234497
271.111084	106.879425
363.162628	741.52478
442.126617	217.418442
442.147125	13258.001953
445.022614	23.936333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217463
PEPMASS=397.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dinaciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2nc(N3CCCCC3CCO)cc(NCc3c[n+]([O-])ccc3)n2nc1
INCHI=InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3
INCHIAUX=PIMQWRZWLQKKBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217463
SCANS=5980
53.039181	1326.238281
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397.257446	285.351349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217464
PEPMASS=393.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ASUGUQWIHMTFJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217464
SCANS=5981
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294.140076	114.314804
393.164062	15215.638672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217465
PEPMASS=374.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bendacalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JMVGSDHINNGCAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217465
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328.15094	39.062416
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374.160187	11671.288086
374.179291	151.057907
375.640381	40.133778
1274.967773	10.24536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217466
PEPMASS=412.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fesoterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)Oc1c(C(CCN(C(C)C)C(C)C)c2ccccc2)cc(CO)cc1
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INCHIAUX=DCCSDBARQIPTGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217466
SCANS=5983
27.492981	11.0
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300.19574	1678.607544
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342.255096	150.139816
352.229767	83.0
362.293182	11.0
368.215393	96.0
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373.802917	24.0
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412.284454	4703.17334
412.311432	112.0
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413.796539	55.0
414.283295	93.0
440.224762	11.0
506.871277	11.0
583.406555	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217467
PEPMASS=343.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-0777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCCC(=O)c2ccc(CCC(C)(N)CO)n2C)cc1
INCHI=InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3
INCHIAUX=YXEQXPNSBUIRDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217467
SCANS=5984
26.239456	11.0
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148.073624	36.0
148.11203	1726.630737
148.241852	32.0
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326.2164	181.0
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816.208008	11.0
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1000.900635	11.0
1130.263916	11.0
1165.553223	11.0
1171.200928	11.0
1294.021606	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217468
PEPMASS=399.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idalopirdine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)c(CCNCc1cc(OCC(F)(F)C(F)F)ccc1)c[nH]2
INCHI=InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
INCHIAUX=YBAWYTYNMZWMMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217468
SCANS=5985
43.018497	68.965775
51.004719	74.443298
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78.046722	497.805603
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133.04747	122.374283
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135.06015	1307.602783
136.056625	482.262421
142.065079	904.792603
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149.061432	71.485786
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174.070435	36.067516
221.058014	29474.458984
221.073074	249.954727
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221.088913	61.956863
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222.037048	26.371271
222.120651	16.227167
222.567047	13.701914
222.64296	25.03441
223.039963	37.385567
223.887024	30.655371
247.072052	83.894264
250.084686	3942.238037
251.109482	68.503677
370.122589	54.987251
382.120209	138.853149
399.148926	51.712433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217469
PEPMASS=386.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tioconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2c(Cl)scc2)cc1
INCHI=InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
INCHIAUX=QXHHHPZILQDDPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217469
SCANS=5986
21.136894	37.528606
42.034271	55.95425
44.980446	113.051888
59.850643	11.571777
68.979301	145.743393
69.044884	1372.786743
70.99501	102.217003
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130.960617	42.015961
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131.841751	14.254151
131.89888	11.538923
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132.014252	24.834213
132.157761	12.16914
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158.975372	42.486176
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252.963638	34.888565
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255.008713	120.031075
288.937744	96.227821
386.988281	1654.929321
388.987518	877.748413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217470
PEPMASS=431.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL159363 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2CCN(CCc3c(C)n4CCCc5c4c3cc(CC(C)C)c5)CC2)ncc1
INCHI=InChI=1S/C28H38N4/c1-20(2)16-23-18-24-6-5-10-32-22(4)25(26(19-23)28(24)32)8-11-30-12-14-31(15-13-30)27-17-21(3)7-9-29-27/h7,9,17-20H,5-6,8,10-16H2,1-4H3
INCHIAUX=FAFPTRSSYYJGEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217470
SCANS=5987
56.050205	145.746552
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82.065552	285.692657
92.049789	63.223
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109.07547	215.983856
133.076157	142.91658
134.094742	21.768408
135.082993	122.74482
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135.100525	141.396118
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159.090439	12.204428
161.107544	956.097961
162.106384	32.142334
182.098557	84.489342
190.133682	1363.060059
191.1306	52.24913
196.111404	165.3965
197.11972	639.324036
198.12735	670.527588
211.136017	512.74176
228.174377	185.024719
254.190063	13040.428711
254.209946	37.782276
254.313553	12.757497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217471
PEPMASS=467.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Loteprednol etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3
INCHIAUX=DMKSVUSAATWOCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217471
SCANS=5988
21.233248	11.0
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375.286255	85.0
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538.363525	11.0
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1288.349731	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217472
PEPMASS=517.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOTICASONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SCCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31ClF2O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=MVLBCBPGBUAVJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217472
SCANS=5989
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377.115814	350.0
417.273468	128.0
429.291595	141.688522
515.307617	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217473
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217473
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481.154083	665.0
499.164032	1572.369995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217474
PEPMASS=430.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Florifenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DQOYUDHAZMAVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217474
SCANS=5991
31.856655	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217475
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALIBEGRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1
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INCHIAUX=SRBPKVWITYPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217475
SCANS=5992
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298.143433	16325.803711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217476
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-28326 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217476
SCANS=5993
56.04998	58.09354
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287.175262	629.644287
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422.279053	855.911499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217477
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(-c2c3nc[nH]c(=O)n3nc2)ccc1[S+]([O-])c1ccccc1
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INCHIAUX=VEJLWJSERUNEJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217477
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217478
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217478
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534.829651	14.441336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217479
PEPMASS=567.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-194449 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(O)ccc(C(O)CNC(c2ccc(OC(F)F)cc2)c2ccc(OC(F)F)cc2)c1
INCHI=InChI=1S/C24H24F4N2O6S/c1-37(33,34)30-19-12-16(6-11-20(19)31)21(32)13-29-22(14-2-7-17(8-3-14)35-23(25)26)15-4-9-18(10-5-15)36-24(27)28/h2-12,21-24,29-32H,13H2,1H3
INCHIAUX=FUKHGCVTMAEHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217479
SCANS=5996
24.016787	11.0
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223.225189	11.0
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249.074326	48.0
265.139618	78.0
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281.143066	120.0
286.16626	85.0
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351.178253	80.0
353.197266	106.0
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367.754425	11.0
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524.561523	11.0
534.18811	11.0
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592.791321	11.0
605.183899	11.0
663.750122	12.0
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726.527039	11.0
744.638855	11.0
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887.220154	11.0
990.216431	11.0
997.842163	11.0
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1140.021484	11.0
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1257.68689	11.0
1269.030273	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217480
PEPMASS=312.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dienogest [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N
INCHI=InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3
INCHIAUX=AZFLJNIPTRTECV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217480
SCANS=5997
39.02425	49.767197
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220.121979	32.782207
224.144714	22.748745
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230.160477	25.343321
235.147476	106.822014
237.126373	33.76226
239.128067	12.286825
242.157608	27.555428
249.126419	16.152763
249.134415	28.069668
251.138779	56.101585
251.146011	36.222862
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266.15506	67.271057
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268.165924	41.090153
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276.175079	102.52607
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294.179901	71.208473
294.185547	793.745544
312.195709	5065.901855
313.188599	49.069717
313.210602	84.570625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217481
PEPMASS=534.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)
INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217481
SCANS=5998
41.040077	222.705688
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184.145477	144.194901
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261.194916	358.921082
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346.286896	47.317127
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364.295288	1384.078491
374.280762	67.108124
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435.333069	14958.495117
435.359528	185.983643
435.396606	36.398228
460.333374	64.162453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217482
PEPMASS=436.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sigma-LIGAND-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cc(OCCCCCCN3CCC(O)CC3)cc2)c1=O
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INCHIAUX=RFUIYSLMVBVREF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217482
SCANS=5999
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437.926483	10.548252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217483
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panomifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MHXVDXXARZCVRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217483
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367.131287	185.979172
410.171417	441.039856
428.183746	1364.327148
428.259674	105.50103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217484
PEPMASS=336.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZOXEPINE DERIVATIVES [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1
INCHI=InChI=1S/C17H15Cl2NO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-13(18)14(19)8-16(11)22-10-17/h3-9H,10H2,1-2H3
INCHIAUX=XYCKKTSSQCRVRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217484
SCANS=6001
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142.077759	57.855484
143.086472	68.80497
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154.077026	29.051212
158.096725	329.284668
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160.112686	161.467468
160.97197	37.693104
167.072845	113.462563
174.970322	81.939857
178.076477	69.714531
181.084076	73.28347
186.970276	28.865398
188.025543	285.81842
190.945038	42.973007
197.96106	17.05809
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200.02562	75.651703
201.034485	422.848297
204.081421	97.184441
206.05072	126.029312
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207.133682	70.217453
212.986862	177.25206
216.022079	150.14975
216.150406	20.32781
216.453491	17.193071
217.028397	1201.022461
218.096664	49.575382
224.98822	52.431728
226.998688	50.050468
228.023636	63.242432
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230.028412	65.364128
230.037582	226.82135
230.648224	23.680305
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236.003922	382.773987
239.997849	83.481377
241.016922	804.062744
241.066269	39.916172
242.03627	68.136871
243.016174	122.581421
245.023117	74.108238
248.003799	777.573303
248.023804	24.343904
249.012619	107.882042
249.981186	38.520493
250.993225	226.455353
251.997498	609.360413
252.9879	62.939156
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254.075546	69.460854
255.045853	39.625034
262.98999	278.590637
263.997559	1526.463989
264.019653	25.649651
265.994385	125.572464
267.02179	35.514027
267.992371	145.274872
269.060394	172.568878
274.019165	88.068657
275.996552	81.044266
276.00238	146.498169
277.994049	124.968414
278.009674	22.908651
278.015167	213.601898
279.993439	61.341206
283.068298	44.759701
283.076721	33.485115
284.084839	399.352661
288.030426	169.610504
288.036224	75.511192
289.00116	65.516884
290.014954	212.495926
290.048737	446.450134
292.027557	157.320084
293.368439	15.469654
294.007507	97.184937
300.03299	34.25174
302.04715	247.185059
303.021149	184.970978
304.017456	30.72369
304.029449	3431.302246
306.026184	679.751587
306.043915	30.513386
308.058807	43.706989
318.045105	2364.249756
320.030975	77.734306
320.043457	272.860077
320.892853	11.745467
336.055786	5664.177734
336.069946	116.618187
338.06488	38.831573
338.07193	28.352987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217485
PEPMASS=358.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZOXEPINE DERIVATIVES [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C=C(c2cccc[n+]2[O-])c2cc(Cl)c(Cl)cc2OC1
INCHI=InChI=1S/C17H15Cl2NO2/c1-17(2)9-12(15-5-3-4-6-20(15)21)11-7-13(18)14(19)8-16(11)22-10-17/h3-9H,10H2,1-2H3
INCHIAUX=XYCKKTSSQCRVRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217485
SCANS=6002
71.049255	38.77763
87.04364	35.456043
121.102898	47.86969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217486
PEPMASS=630.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217486
SCANS=6003
20.713696	45.98402
43.019661	92.200729
46.06617	47.821079
51.024647	76.998001
59.01363	128.129913
63.023594	79.885231
65.039223	282.833954
66.047066	91.031296
77.038826	6208.396484
77.051346	34.902496
79.017746	187.798035
79.054619	2853.903564
80.025063	76.488945
81.03392	113.007721
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84.043724	367.798309
91.053955	403.895721
92.02594	1211.311523
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93.071709	58.732937
94.035286	43.493565
94.041435	2646.190186
97.064507	327.669434
105.033333	4513.268555
105.04509	290.329407
106.849724	53.104553
107.012611	345.20401
107.04892	24874.830078
107.061142	357.479767
107.186127	28.533928
109.030334	101.257912
109.054306	67.761284
109.064713	19050.953125
109.078377	144.704391
110.036301	1057.669434
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121.027168	63.295998
121.065491	503.027832
121.877167	40.904556
122.036072	14065.488281
122.048141	208.977371
122.87336	37.873985
123.051422	41.671211
123.118317	53.824848
125.05954	13635.208984
125.070602	289.872742
135.043579	138.009216
135.055206	3742.572998
137.059433	5269.970215
151.039612	94.791229
151.074814	2133.255371
151.084244	144.77948
152.890106	35.468605
153.028732	76.05735
153.041595	150.062698
153.054733	71774.984375
153.069321	968.862793
153.147156	27.607983
153.41301	100.639488
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153.847107	46.649399
157.097092	234.554031
166.003998	93.245323
171.009155	48.225895
185.026184	267.677795
187.003647	55.142014
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200.993896	41.078876
201.002121	35.390381
201.021729	106316.210938
201.038864	2044.219849
201.152756	35.099281
201.433472	125.889114
201.441895	176.428604
201.837097	36.117069
201.91597	34.4175
202.050095	58.257038
202.186371	34.423065
202.273895	28.162672
202.425369	45.829552
203.018097	3338.914307
219.033188	330.72168
220.035294	94.666725
221.028091	45.462246
243.044571	361.677673
244.031128	108.234184
244.051193	113.503944
254.03775	339.824219
255.041351	68.423325
256.034424	129.19693
258.069641	158.733017
270.030914	780.510681
270.069214	29.997265
272.050201	72.287811
273.035278	74.893044
274.063385	68.806625
286.061829	46.66914
302.059113	89.114456
315.065369	40.71114
349.082825	44.408169
350.057251	94.56768
365.082458	132.262161
366.081879	56.341217
367.07254	55.204407
377.082581	42.811165
380.105408	444.475128
380.117004	31.640066
381.111847	34.677559
382.10321	127.249504
392.107544	73.967178
393.077118	66.427048
394.074402	88.147751
408.099152	1179.121948
409.096802	98.580238
410.098724	430.110168
444.064636	174.146454
472.061798	3817.666504
474.05954	1443.488403
474.087891	63.611168
602.171997	134.077362
604.166382	45.891899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217487
PEPMASS=652.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelivaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3
INCHIAUX=NJXZWIIMWNEOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217487
SCANS=6004
179.079483	211.961792
205.117081	60.203842
294.029572	991.21521
296.02774	325.059326
351.095825	80.0
428.138428	113.479561
429.181641	15.319263
430.138214	69.638527
495.052155	774.678284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217488
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c(C(C)(C)C)c1
INCHI=InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
INCHIAUX=PURKAOJPTOLRMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217488
SCANS=6005
57.070335	381.022339
89.038582	314.30011
91.052574	120.830948
105.070755	124.39843
110.059578	358.138885
115.054764	179.104797
116.049171	3603.187012
128.049637	1266.055542
134.072861	228.622528
144.044144	4550.394043
166.122299	551.626465
171.054642	809.67218
172.007385	107.191383
172.039398	57455.085938
172.134491	51.889912
172.252243	24.089128
172.418976	10.436435
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172.953186	31.906954
174.87175	26.398434
190.049606	2529.098877
190.061874	78.961998
281.092133	364.210968
319.144257	6103.259277
321.142548	48.195297
337.15506	2055.789795
375.201752	194.265594
376.203949	74.923996
376.223938	43.250343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217489
PEPMASS=413.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ametantrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12
INCHI=InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
INCHIAUX=FFGSXKJJVBXWCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217489
SCANS=6006
44.050049	150.010544
70.06575	392.250793
74.060745	213.876953
88.075729	1573.31189
105.034599	51.409985
248.069916	48.000229
250.476242	10.602268
251.077606	28.636787
251.084106	218.401627
253.097	70.199936
258.986176	21.87178
265.097748	458.858612
279.111359	80.983086
291.110443	73.2183
291.117706	45.544605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217490
PEPMASS=357.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pioglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217490
SCANS=6007
51.022995	94.742569
65.038696	50.376701
77.038902	839.412354
78.033447	220.818787
79.054016	1710.376465
91.054535	509.366882
91.060982	129.979401
92.049278	435.801086
93.057976	1016.080872
104.050186	475.024811
105.044258	78.487625
105.072525	87.484062
106.065186	3987.556396
106.080139	114.812782
106.888771	22.02556
107.048973	153.97496
107.088272	88.129456
108.080482	393.993927
117.055054	89.340103
118.065308	1394.319092
119.023827	22.45892
119.072975	34224.871094
119.085754	391.409119
119.388481	24.946909
119.395348	19.809427
119.54792	20.562197
120.000488	17.576326
120.091003	155.444687
121.089096	1429.279297
124.075798	200.742477
134.05957	65.443542
134.078918	98.991203
134.096619	82929.492188
134.109848	724.12915
134.117981	10.077461
134.431778	29.361532
134.439056	18.803942
134.660294	19.511848
134.707352	15.064628
134.719421	22.448153
134.787903	10.74511
134.843857	42.555157
134.88176	39.621544
135.042191	36.153263
135.092606	352.821838
135.115723	49.321327
135.31163	54.903599
135.495117	59.928078
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136.30983	46.598434
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240.139908	275.629333
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253.147766	119.832565
286.125793	340.934875
314.121887	70.503571
357.126953	18808.435547
357.150909	174.756805
359.121765	94.061119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217491
PEPMASS=307.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217491
SCANS=6008
39.022892	275.919464
41.03886	267.764679
44.049927	823.114502
44.056801	55.310356
55.054855	100.42688
57.069977	1263.35498
58.065331	5770.793457
65.038795	2207.166748
66.033859	92.886391
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100.112076	7138.72998
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106.066093	136.072922
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114.126801	601.374146
120.02491	130.235809
120.044571	49172.085938
120.057869	442.787231
120.705215	11.367633
121.040894	227.485596
121.221527	29.938381
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128.142609	697.454102
137.047394	181.42952
142.159332	3198.434082
170.19043	3105.039307
178.086105	5344.429199
178.101517	44.595669
186.183914	166.590103
188.201126	1218.478516
307.237244	216.453293
308.243042	140.460144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217492
PEPMASS=308.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butamirate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1
INCHI=InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3
INCHIAUX=DDVUMDPCZWBYRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217492
SCANS=6009
23.854214	55.050209
41.039894	51.681042
42.033997	199.367218
44.049797	10043.476562
44.057011	52.222763
56.049232	117.497688
57.057537	191.179108
65.038696	264.332275
70.064262	303.425568
72.080925	16095.112305
72.138069	11.582135
73.028435	1012.70929
73.077782	52.388184
74.096832	171.339401
77.0382	46.515884
86.096634	138.584335
88.077255	81.688721
91.054367	22843.082031
91.06456	287.643524
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92.171112	15.424932
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100.075966	501.71759
100.089806	72.630028
100.112022	32043.482422
100.12352	378.152496
100.128143	55.330383
105.033081	322.246704
114.090668	96.19252
116.108795	36.954418
117.070404	178.316452
118.04155	148.265686
119.085976	3114.505371
119.094215	32.610352
144.138474	181.423309
149.058884	158.805405
160.134399	90.973473
162.066895	337.54425
162.149384	137.943115
191.106689	4661.458496
192.156387	32.617348
279.18045	45.107109
308.222137	2310.72583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217493
PEPMASS=421.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5F3YJ6HQ2J [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QLVXLDYLQRPQFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217493
SCANS=6010
41.038704	82.591537
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350.071533	77.175598
352.033142	982.604431
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361.049011	54.323421
379.061737	6790.587891
379.099091	55.376717
380.729736	17.820267
381.058777	2635.474609
394.07962	72.843178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217494
PEPMASS=473.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1
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INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217494
SCANS=6011
42.033943	62.419941
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56.04652	29.966867
56.049725	315.961121
68.049583	480.681274
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69.068687	80.017265
82.065002	865.320007
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185.090958	35.830048
202.121628	38.118576
254.126404	26.237192
288.111786	97.824852
303.139496	34.325207
316.145386	669.483521
332.140991	71.338531
333.148499	89.276894
356.177216	78.750458
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376.172302	68.996643
385.196869	44.62722
385.203949	68.158691
386.189362	39.136475
403.210236	56.359253
404.198395	427.312286
404.220886	26.576162
455.245361	48.866283
473.231506	23.816153
473.253693	3181.914307
473.282104	31.005512
473.334015	39.510487
475.257141	41.263786
526.439697	10.0439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217495
PEPMASS=306.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sertraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21
INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217495
SCANS=6012
65.039383	149.697937
72.984924	244.569489
89.039375	341.756348
91.054062	2764.083252
96.983376	75.283394
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104.056877	45.188145
105.069344	67.091942
115.053764	364.157135
122.999352	3401.757324
123.007324	95.035606
124.997437	448.121124
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127.055664	319.003815
128.062088	2362.141357
129.05925	48.735802
129.069672	8638.791992
129.08316	76.609184
130.205429	22.049736
132.95993	445.845001
134.957748	172.553329
145.063431	271.744354
155.059845	184.056152
158.949615	26.285378
158.963547	75.499557
158.976135	38690.648438
158.990662	220.049255
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160.714111	20.708687
160.973038	5804.839844
160.987595	91.221642
161.014755	50.166126
161.368546	16.765528
162.022827	489.792755
189.020599	113.871086
196.992035	620.770325
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204.091248	81.047707
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212.039047	102.088951
213.04216	88.872177
214.035355	44.628067
239.064728	49.484047
240.069839	417.271606
242.065033	46.970032
275.038818	1377.665283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217496
PEPMASS=408.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=628690-75-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1
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INCHIAUX=SJMMDWXJSSJHOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217496
SCANS=6013
59.050701	26.819429
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410.937866	28.357241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217497
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2874455 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GKJCVYLDJWTWQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217497
SCANS=6014
45.033962	81.791885
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444.099365	1094.310059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217498
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zomepirac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1
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INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217498
SCANS=6015
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217499
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanoxerine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
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INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217499
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247.180557	585.677124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217500
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217500
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209.15892	53.895954
210.127319	887.357422
211.112305	1570.964722
222.077042	85.516823
222.090134	1748.635254
229.100128	215.115524
254.117981	4222.993164
344.200836	302.029968
346.193573	30.127573
347.17627	144.893661
379.202209	416.570709
420.263977	201.147415
438.273163	244.492325
452.297333	196.448502
470.302948	320.834534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217501
PEPMASS=411.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linrodostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1
INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)
INCHIAUX=KRTIYQIPSAGSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217501
SCANS=6018
41.038658	177.007355
56.058132	55.79364
67.054298	2551.46582
69.070168	810.519104
77.0383	910.753784
79.054665	549.61731
81.069687	1139.083252
91.05439	3450.195557
93.057404	2612.257568
93.069077	963.642517
95.08551	3014.368652
95.092834	186.128235
97.063171	121.172165
105.069878	828.424744
107.085243	488.952484
109.044571	374.427429
109.101204	1122.674194
117.070686	587.432373
119.085197	530.606934
123.059914	151.076935
124.055801	3435.990723
126.010193	2543.813965
128.00592	310.418884
128.026062	2715.105469
129.055603	90.422462
130.023071	403.538574
130.065857	113.39682
131.072418	428.893829
133.04538	349.853699
135.047745	878.234741
138.070236	110.051292
139.031448	293.82782
140.025314	165.41272
145.098862	130.611725
146.0401	107.336975
148.055527	51969.71875
148.069855	879.266357
150.071289	3796.097656
154.006683	701.441406
154.065231	767.61969
160.055801	5246.918945
166.041977	176.886475
166.067642	147.076935
167.072693	121.119682
168.08046	490.540833
172.055115	704.764404
174.071518	9284.78418
174.083939	201.998566
182.034882	129.084641
183.049606	84.551888
185.062546	815.117798
186.072067	2128.636963
188.087097	3820.801758
198.071228	332.763214
199.077652	404.890472
200.087555	1971.218994
201.095657	127.27475
208.090179	102.008545
212.087936	194.473755
214.103546	622.610962
226.103851	797.923462
228.117615	4004.188477
228.136047	115.128227
229.448441	22.802187
256.149811	2999.405518
284.14447	1776.130249
379.632385	71.844933
411.0466	104.087593
411.085297	28.406052
411.122284	34.082458
411.163635	79481.0625
411.187836	1735.642822
411.909088	73.732605
412.147278	85.197815
412.803223	42.482307
413.547302	13.982903
413.612091	20.388271
414.213745	95.542145
414.249786	22.819284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217502
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afurolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2
INCHI=InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3
INCHIAUX=NFXPPCYKSAAUMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217502
SCANS=6019
39.02335	299.532654
41.039349	1147.994507
44.049263	113.799881
44.053291	94.699966
51.023506	243.430923
55.017448	153.401443
56.049889	7739.373535
57.069908	8229.349609
58.065289	613.629211
74.060173	1776.624512
75.022697	1301.026489
77.038811	4224.933105
79.05468	1200.086304
89.039169	277.732758
91.054291	2507.583252
92.025864	912.15918
103.017212	1127.226929
103.054398	759.939514
105.03373	1758.452515
105.069878	3948.117676
107.049339	1125.786865
115.054192	2108.10083
117.06974	1679.851929
119.012955	170.165512
119.049263	820.824829
121.029526	106.0
121.065628	271.800781
131.046997	286.178772
133.028427	986.615356
133.064102	974.550415
135.044388	1618.877563
135.077972	102.733376
145.064407	3615.39209
147.044174	393.473999
149.024948	69.365631
151.040482	414.800476
159.043427	462.76828
159.069733	87.133011
161.031708	101.16581
161.060623	216.867294
162.091278	312.7565
163.038818	5115.129395
163.052979	72.33313
163.078186	87.133011
165.054581	288.167023
170.058823	95.966896
176.071716	197.135132
177.053375	452.432129
188.068756	563.801697
189.054184	2407.505371
206.081055	2658.847656
207.065887	191.302139
224.091095	3248.006592
224.111969	44.800785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217503
PEPMASS=470.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GANDOTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1
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INCHIAUX=SQSZANZGUXWJEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217503
SCANS=6020
42.033886	108.63974
56.049686	317.029114
67.029663	95.019371
68.05043	119.772919
70.065781	672.729858
72.082253	91.450027
80.049019	62.54776
81.04393	142.899338
83.061028	224.856644
88.074936	64.677834
95.059898	56.444424
96.055885	179.342346
97.064423	265.04187
98.05983	140.741074
100.075638	4312.839844
100.084206	34.637085
100.086685	15.36599
108.056763	60.724133
108.069138	56.682053
119.059906	106.242142
120.056572	49.007843
132.05603	109.660362
132.06694	96.098587
133.043518	12.599711
133.076035	106.969345
134.052567	53.824749
134.069977	256.800385
135.048416	59.776737
143.005798	4733.208984
143.017029	33.050339
145.002029	535.368286
145.048523	50.61935
145.061035	152.424454
146.053024	142.370377
146.070953	755.85553
147.08905	32.302864
148.088669	171.329971
155.005646	217.938293
158.070984	76.848907
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160.079849	84.477943
160.08783	151.679031
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171.075012	85.711586
172.05751	77.205353
172.074631	162.251709
172.085556	57.730549
176.026688	37.111076
185.084366	269.943695
199.084	147.935577
212.09433	88.375946
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214.109985	109.010185
227.103958	90.538681
228.12001	108.511665
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276.068176	96.98069
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280.141113	18.498917
288.067413	65.690117
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342.09317	469.109558
344.085785	95.656677
344.102692	140.00209
346.113556	50.370335
355.112793	165.13652
356.107971	1090.018433
357.124878	74.406128
358.120544	61.175697
363.11087	135.360229
366.09491	76.310181
368.094604	796.109558
368.107605	348.007751
371.117798	1821.709839
371.131836	102.349442
383.119324	4573.94043
384.03949	30.49165
385.114777	895.731567
385.134399	12397.998047
385.155121	114.870132
386.038788	15.02667
386.108551	40.134571
386.520325	10.942365
392.146576	59.414448
395.116272	26.817984
409.133301	49.889935
423.112427	62.653072
440.145325	39.735466
468.169983	507.176819
468.175354	61.258282
470.122772	56.390602
470.165985	151.336487
470.186981	20065.21875
470.213562	88.857582
470.502167	17.958891
471.13736	45.313251
471.497467	15.116934
471.762695	46.807415
472.204651	49.095341
472.226624	37.182526
472.280853	15.717196
808.304321	11.749991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217504
PEPMASS=427.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipragliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2
INCHIAUX=AHFWIQIYAXSLBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217504
SCANS=6021
42.106709	11.0
100.349266	11.0
237.638962	11.0
253.114487	75.0
604.867554	11.0
675.153442	11.0
913.394775	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217505
PEPMASS=440.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lestaurtinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31
INCHI=InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)
INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217505
SCANS=6022
51.233002	11.0
55.640789	11.0
72.358566	11.0
97.06472	66.0
120.069023	11.0
185.505707	11.0
268.100037	74.0
295.085785	11.0
311.10672	162.0
312.110016	276.0
312.119629	73.0
313.13324	93.0
339.140411	61.0
353.717987	11.0
364.101837	70.0
367.135254	52.0
367.147308	131.0
395.152893	67.0
397.16153	367.0
404.151428	58.0
410.149048	152.0
440.146423	72.0
440.166199	107.0
440.179382	92.0
441.168518	294.198853
459.040955	11.0
676.541687	11.0
763.799377	11.0
851.72113	11.0
856.641907	11.0
856.862549	11.0
1096.82019	11.0
1147.599854	11.0
1249.206543	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217506
PEPMASS=462.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lestaurtinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31
INCHI=InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)
INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217506
SCANS=6023
125.020401	10.674383
360.111267	133.565277
361.109772	18.953985
432.133728	30.771225
462.140045	41.112556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217507
PEPMASS=533.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217507
SCANS=6024
70.065506	213.283569
114.091881	1069.958618
489.201599	38.853943
533.218201	158.187347
533.224915	565.235168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217508
PEPMASS=549.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217508
SCANS=6025
38.963657	319.673157
38.967777	20.960232
40.961643	26.765635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217509
PEPMASS=511.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217509
SCANS=6026
42.033901	1003.070068
42.041508	46.035629
70.065399	8545.536133
84.080688	3661.355469
86.096832	1079.622314
113.083206	115.980309
113.951584	59.250942
114.091133	100774.726562
266.126099	125.466255
380.146942	369.489716
465.198944	1609.383301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217510
PEPMASS=527.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217510
SCANS=6027
69.069565	59.666409
77.040932	118.957184
81.068939	87.857079
118.06562	91.047798
120.080475	453.923004
128.06134	89.947472
129.070145	3820.059814
140.143478	34092.289062
140.157181	251.869415
140.69075	21.845257
141.095444	22.760902
141.123276	10.995411
141.350983	20.759212
146.095917	131.144653
148.075424	6665.12793
148.089981	24.828348
148.096771	52.932587
153.069244	1576.967163
153.079391	97.052116
154.07811	106.946686
155.049652	145.510742
155.085403	690.565125
157.064667	12417.696289
157.075058	130.824463
157.081528	63.37299
157.251541	19.672306
157.891327	33.211483
166.085907	233.292404
167.082474	89.92057
172.069046	94.836128
172.076111	573.915344
174.05545	555.059631
176.069061	72.020317
181.027069	49.346542
181.064285	17214.007812
181.079559	161.506851
181.091339	30.657106
190.085693	5177.268555
190.102081	64.04998
199.075882	3393.281006
199.095245	31.436522
205.060623	75.123795
214.084335	53.946869
242.079269	51.296093
260.085846	59.810501
287.210815	323.968811
310.122437	978.727661
328.133179	1516.299316
329.14682	20.61639
352.121155	71.102028
352.133484	469.032074
352.149689	70.775879
353.130798	102.733719
370.14386	4820.631836
388.154205	6969.302246
388.182251	65.146408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217511
PEPMASS=549.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217511
SCANS=6028
309.183899	54.678726
309.193817	1177.143433
410.13678	603.099182
549.272339	4912.794922
549.292542	167.706223
550.624207	11.056024
550.803284	12.723724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217512
PEPMASS=532.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217512
SCANS=6029
39.023186	224.636703
41.038609	131.733093
43.018848	140.002518
51.023209	260.59491
52.028755	99.872131
53.039459	66.574379
55.054359	323.900269
65.037979	212.305756
67.054237	1398.847168
67.064842	75.327278
69.070091	1741.139771
74.681732	42.278217
77.038666	2450.799072
79.054375	8357.004883
81.069717	5406.648438
81.077583	136.328171
91.05426	8318.818359
93.069893	3131.192139
95.047379	90.022789
95.085663	103.460876
102.046791	94.894585
103.054382	31867.865234
103.066246	259.137329
103.348083	24.622648
103.727943	35.831249
104.884254	70.460594
105.056221	205.44545
105.060669	41.217575
105.069901	111573.476562
105.082359	3042.904785
105.36644	250.032333
105.372887	208.525711
105.953186	24.293795
106.002838	52.81707
106.045357	28.209627
106.065392	583.262573
106.091248	28.991119
115.054314	231.690094
117.069618	1800.667847
117.077888	79.546852
119.049187	118.71933
119.085678	385.448853
120.081085	2265.460205
121.064751	29563.794922
121.078522	179.72673
128.049667	315.004669
128.062103	278.616119
129.069992	2224.44458
130.063934	123.162392
131.049179	8506.475586
131.068848	114.308449
131.086014	1390.112671
136.075653	916.250671
138.089767	325.030975
141.069534	93.291046
142.077896	335.166656
143.085159	1785.034302
143.096054	53.737732
145.101212	306.14856
148.075729	6668.450684
148.090027	61.684448
156.091141	136.033997
171.116608	12201.487305
171.131058	66.151405
173.132492	4344.77002
179.085358	201.517242
181.075439	98.458412
188.144028	59.576469
192.093307	78.302719
195.09314	222.664642
196.099411	5624.761719
196.783096	44.74955
197.12587	140.641495
199.111542	3953.613281
199.125	172.926849
207.115723	818.257202
209.107132	12584.734375
209.123016	100.676086
209.130371	68.613525
211.838669	28.501373
216.139435	743.388855
223.332092	32.35796
225.127884	283.088135
287.152252	581.61499
299.137939	147.58313
299.154541	35659.042969
299.174774	206.883011
299.66449	25.775404
301.075684	22.513088
318.182648	86.883476
325.168121	174.010941
326.178741	66.278496
336.194305	61.77298
344.180603	52.155594
367.157043	96.76535
367.197205	128.01387
367.216827	39859.003906
367.240417	487.670624
368.241608	101.701775
368.678986	31.962801
369.062073	26.629715
369.165039	26.580564
369.680878	40.537041
370.252197	38.841854
394.232391	168.712357
395.212006	5346.451172
395.232819	51.957016
412.238373	20698.933594
412.262299	153.312958
412.426117	27.451849
413.224304	639.453308
413.269684	84.463104
413.690582	23.141039
514.283325	737.443787
514.309753	73.932297
515.269226	3748.210693
531.794373	46.085472
532.295532	41433.179688
532.3255	130.578568
532.467651	24.061476
532.976746	36.753456
533.322571	40.898849
533.667908	21.183123
533.698547	31.766195
533.777649	35.500301
533.829407	42.991772
534.32373	215.554504
535.837769	28.87347
536.304199	58.409348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217514
PEPMASS=334.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eab318 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1nc2c(ccc(Cl)c2)n1CP(=O)(O)O)C(=O)O
INCHI=InChI=1S/C11H13ClN3O5P/c12-6-1-2-9-8(3-6)14-10(4-7(13)11(16)17)15(9)5-21(18,19)20/h1-3,7H,4-5,13H2,(H,16,17)(H2,18,19,20)
INCHIAUX=IJESEVVUJRTURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217514
SCANS=6031
79.019844	59.196316
107.083786	66.955437
165.021088	145.69458
179.038071	131.672546
182.040985	37.385448
243.009354	599.387695
245.007309	53.880539
260.012604	82.975136
261.020477	458.435089
261.029083	25.219975
280.987854	51.830173
288.032074	127.100487
298.99469	70.315224
316.025299	54.144978
317.010162	59.498096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217515
PEPMASS=413.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ametantrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12
INCHI=InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
INCHIAUX=FFGSXKJJVBXWCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217515
SCANS=6032
70.063881	764.078735
88.074867	1487.841064
98.069427	18.22426
116.077431	31.198212
221.00882	19.003153
225.075119	77.281296
254.126709	12.67137
317.095551	11.302115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217516
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afurolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2
INCHI=InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3
INCHIAUX=NFXPPCYKSAAUMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217516
SCANS=6033
21.548325	121.0
26.654043	123.0
26.914968	156.0
34.601841	173.0
35.201248	111.0
36.111893	111.0
39.022568	655.0
39.029305	95.0
40.675121	86.0
41.03793	1820.0
43.017815	106.0
43.052845	128.0
44.048904	91.0
46.343174	68.0
51.022255	278.0
53.279232	12.0
55.017414	131.0
55.346432	137.0
56.048542	9727.0
56.052738	210.0
56.061485	53.0
56.654568	57.0
56.824928	21.0
57.03231	115.0
57.069	11690.871094
57.07325	213.129288
57.297123	22.0
58.028221	22.0
58.040184	124.0
58.064301	488.0
58.216213	37.0
58.421314	25.0
58.984489	42.0
61.496769	137.0
65.036858	127.0
67.052238	78.0
72.043724	241.0
74.058617	2083.532471
75.021767	608.0
77.037544	5234.39209
77.402367	39.0
79.05304	2228.0
79.941879	29.0
89.038094	315.0
91.053612	3232.0
91.060562	152.0
91.521263	48.0
92.024918	1624.0
93.033821	234.0
93.069374	131.0
93.180016	43.0
93.267967	33.0
95.048279	329.0
95.110817	45.0
96.647179	108.0
103.016899	1260.0
103.022469	126.0
103.03363	13.0
103.054359	81.0
103.065521	91.0
104.104546	90.0
105.032959	1954.1698
105.044174	315.0
105.069046	4033.0
105.077942	93.0
105.084381	14.0
105.666405	12.0
105.824684	31.0
106.062325	21.0
107.047928	1099.0
107.959999	32.0
109.064354	175.0
114.953156	95.0
115.053345	1929.0
115.065285	250.0
115.071068	129.0
117.064323	89.0
117.069595	1479.0
118.081032	34.0
119.011299	183.0
119.048447	693.0
120.020279	895.0
120.031242	110.0
121.063522	253.0
121.074547	35.0
131.048325	395.0
132.076965	108.0
132.118484	128.0
133.026627	1355.853271
133.064606	2015.355957
134.06192	227.0
134.166351	54.0
134.224579	28.0
135.043457	2680.0
135.07933	75.0
135.084808	116.0
135.750092	52.0
136.484894	15.0
145.064484	5262.07959
146.072876	167.233994
146.542679	43.0
147.037933	127.167908
147.043503	566.832092
149.023071	604.0
149.065048	93.0
150.271729	61.0
151.038589	630.97522
151.999832	96.0
159.044525	632.0
159.053253	287.0
161.035095	236.0
161.045807	68.0
161.060379	413.463867
161.08168	145.0
163.029099	103.0
163.038589	5259.0
163.055176	75.0
163.07399	135.0
164.051453	89.0
164.61319	28.0
170.060394	277.0
176.070465	445.0
177.054489	1018.986633
188.071533	341.0
189.053879	3698.74292
192.507202	21.0
206.081619	4150.305664
206.097092	59.0
207.060989	103.0
207.06778	137.0
224.092285	5857.199707
224.108673	107.0
224.82872	29.0
280.156525	74.0
1154.707031	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217517
PEPMASS=307.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217517
SCANS=6034
39.022579	184.46669
41.037853	150.451859
44.048901	784.210693
52.159088	65.896194
57.068562	981.327576
57.073433	168.283585
58.064304	4929.413574
58.791759	14.606524
65.038094	1924.991699
65.049103	42.144657
72.080048	437.854279
86.096504	160.999725
92.04866	10947.282227
92.056183	115.66832
100.11158	6662.706055
110.059425	242.708221
114.126472	417.913849
120.005432	27.39706
120.019806	28.619659
120.043465	43858.484375
120.056252	280.924835
120.94957	21.12598
121.247429	16.91095
128.142502	389.65155
132.136993	53.131504
134.096985	104.728195
137.045532	314.432129
142.158737	2998.738525
142.174393	73.886169
170.190521	2638.791992
178.086121	3359.47168
188.200378	1006.853455
307.238983	358.053772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217518
PEPMASS=308.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butamirate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1
INCHI=InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3
INCHIAUX=DDVUMDPCZWBYRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217518
SCANS=6035
39.021458	79.320656
41.037426	81.459373
42.032936	447.878479
44.037613	26.216129
44.048828	11847.380859
44.055981	99.422874
44.473137	14.424006
44.504368	20.436737
45.033165	178.317169
56.048691	56.446262
57.056374	245.948868
65.038055	236.571014
68.048073	53.691559
70.064354	866.462036
72.071922	70.950829
72.079895	17175.757812
72.085159	101.985413
72.089355	150.885208
72.095139	39.487427
73.027718	1391.539307
74.095787	366.810089
84.07914	56.028133
85.087349	123.542625
90.045067	51.982384
91.053261	28416.048828
91.064293	208.651566
91.538643	18.283468
91.608612	24.051506
91.734573	18.848442
92.102028	15.780335
98.095642	221.49556
100.067375	53.751919
100.074562	219.428955
100.092819	39.801464
100.111343	36271.261719
100.119888	159.216965
100.123711	94.608528
100.129799	20.981277
100.716873	23.784906
101.031792	15.329993
101.108871	35.14912
101.156067	14.024052
101.190056	14.918214
101.214424	14.318942
105.03273	377.611786
114.090546	15.715496
116.106956	156.105179
117.067764	91.54995
118.040367	235.337662
119.08503	3096.381104
144.13913	262.015076
149.059509	168.772232
160.133942	158.509399
162.066162	274.743164
162.149628	177.155136
191.106827	4259.09375
308.222198	2710.403076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217519
PEPMASS=470.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GANDOTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nn3c(Cc4c(F)cc(Cl)cc4)c(C)nc3c(CN3CCOCC3)c2)n[nH]1
INCHI=InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
INCHIAUX=SQSZANZGUXWJEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217519
SCANS=6036
42.032909	46.177677
53.037781	153.754517
54.033188	153.531067
56.048965	332.08667
56.054867	84.626854
58.062923	65.010277
66.03241	29.419079
68.048119	189.994263
70.064438	507.427582
72.08036	233.574631
81.04438	50.336189
83.059052	129.307693
93.043999	130.343826
95.060966	187.502884
96.051353	93.10453
96.055702	104.406128
97.063644	281.34317
98.059975	301.235962
100.075073	3484.798096
100.08992	91.868553
108.054672	80.416039
110.071045	128.067047
117.057533	70.056297
119.059708	118.337173
120.036407	47.736748
131.059113	51.261173
132.06868	39.724964
134.070419	64.771164
135.078506	140.122192
143.005295	4368.846191
145.001785	520.419434
146.056366	29.321966
146.071259	1038.12085
155.005463	206.436188
158.068924	72.295799
160.085083	37.535072
161.081421	211.498566
172.0578	57.215439
172.074783	222.31543
175.096344	47.031933
184.087814	24.309454
185.081268	293.124115
189.090332	52.860558
199.083786	180.072647
201.103516	139.774841
213.095093	121.360535
213.100769	127.341202
225.044876	24.410641
225.055954	112.887802
225.091324	96.772095
227.103836	74.122299
236.092102	19.111998
239.098038	65.666595
239.105316	108.335571
240.110901	637.834412
242.129669	449.848419
255.130127	90.914032
275.073669	67.154045
276.082703	45.953926
277.079651	66.687057
278.08667	215.870239
303.080353	150.347488
315.092041	22.67123
316.075989	53.954609
342.092133	442.800751
344.110931	50.83794
356.108521	753.482178
357.128784	225.746735
358.152069	70.98909
368.09549	885.19873
369.08313	43.245884
369.112518	175.104996
371.119476	1372.050171
383.11853	4184.472168
383.147003	47.256435
384.995483	13.766547
385.112946	208.722778
385.134735	11517.100586
385.154449	24.149261
387.766968	23.56217
387.7948	34.059216
468.170837	485.364868
470.167053	274.020233
470.187653	19453.248047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217520
PEPMASS=421.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5F3YJ6HQ2J [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1
INCHI=InChI=1S/C21H22Cl2N2O3/c1-11(2)28-19-5-4-13(8-15(19)12(3)26)21(27)25-18-9-17(22)14-6-7-24-10-16(14)20(18)23/h4-5,8-9,11,24H,6-7,10H2,1-3H3,(H,25,27)
INCHIAUX=QLVXLDYLQRPQFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217520
SCANS=6037
43.016586	58.25156
43.053082	185.490738
63.022404	131.026825
77.038002	134.513885
79.053215	475.18692
79.057137	107.402344
89.037788	345.773468
91.054565	50.216251
107.048462	1159.42041
117.032631	191.959595
119.050713	67.641922
135.045639	97.026482
137.059448	138.659073
145.027908	3758.026855
145.035278	55.220226
145.043228	115.440231
145.074142	57.171631
145.420578	11.009426
146.055435	105.736076
146.06015	49.952332
146.082626	162.806976
147.006973	25.960382
153.034073	214.39415
155.029724	58.553192
163.039047	22404.40625
163.054443	190.99176
163.073227	30.969927
172.062195	35.263
181.050217	287.419006
182.039612	94.663124
188.003494	1704.249268
190.00148	407.832977
199.970581	45.952522
200.004944	123.200554
217.029388	859.500793
219.028091	137.679504
301.046631	50.900421
307.105652	27.414526
325.07547	37.430984
327.069214	33.78931
337.024323	27.414253
337.053711	56.762299
343.083527	953.617554
350.034821	3400.207275
350.062012	46.019787
352.031158	1167.286987
379.033478	103.747787
379.062225	8066.661133
379.092651	39.092892
379.115997	25.830235
381.058685	2268.754639
381.132904	21.176304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217521
PEPMASS=473.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1
INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)
INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217521
SCANS=6038
54.032791	109.343971
55.053616	346.118317
56.049191	405.229767
68.048393	244.941788
69.05661	2396.863037
69.069649	112.322708
82.064461	1399.046021
84.079933	845.440308
96.07991	4023.915039
98.095871	2231.308594
98.10498	89.290314
133.063721	82.734207
288.11084	74.103958
316.143585	997.435364
328.145721	40.453026
332.141235	36.134453
376.168304	77.841385
385.206421	103.440262
386.193604	81.193123
401.195496	171.451019
404.197418	276.542603
405.194794	114.363403
455.237274	31.4835
455.249878	48.739796
473.255219	3583.779541
473.27417	150.387817
474.282349	59.495853
475.328888	216.974258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217522
PEPMASS=306.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sertraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21
INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217522
SCANS=6039
72.982712	71.331749
77.038002	65.4813
89.037201	609.471008
91.053078	2186.689697
96.98275	92.645332
98.998978	361.657654
105.069611	55.80862
115.053589	433.559265
122.999077	3358.373291
124.014191	84.795517
124.996567	190.968231
127.05323	734.214355
128.061768	2717.50415
129.069122	9096.06543
129.080627	203.228928
132.960938	577.590515
145.06279	107.887772
145.068649	72.807098
155.058899	185.830002
158.959763	90.356155
158.965714	39.421604
158.9758	43191.582031
158.989655	294.394135
158.996979	22.849121
159.002304	26.129135
159.064743	17.636513
159.167831	19.025307
159.694489	25.71303
159.827469	18.656065
160.039658	10.464831
160.183777	24.953329
160.238617	24.072201
160.250793	19.001932
160.973099	4406.580078
161.016525	55.640381
162.023178	323.533203
189.018982	75.588341
196.993973	455.124878
204.091675	236.442963
205.10022	259.620728
225.045395	124.310196
240.07106	648.348755
246.004288	111.20697
275.03891	1133.386353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217523
PEPMASS=408.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=628690-75-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1
INCHI=InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
INCHIAUX=SJMMDWXJSSJHOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217523
SCANS=6040
65.038124	41.176182
76.017822	80.366867
83.027748	30.519135
92.046951	32.486855
96.023476	191.412872
110.039001	78.646927
114.036034	40.563225
131.05957	129.92984
201.051102	381.202332
208.054642	65.748901
226.044067	25.006376
226.055496	15.723889
228.061966	373.821869
228.07019	38.575581
238.050201	56.59425
238.076233	22.712078
239.051956	77.489746
254.062973	61.709663
330.083588	71.382797
331.090851	353.124695
345.098389	43.189022
345.107513	1720.060913
345.120544	48.908077
346.101929	164.362473
346.118591	37.356411
350.09021	6794.053711
350.107727	75.613037
350.117126	23.877441
351.106384	42.939762
351.167999	16.359573
364.106354	30.416279
373.1026	302.614899
374.111084	513.164856
375.095886	19.688623
375.130554	34.017906
388.125366	171.870712
390.121704	371.952271
392.100281	303.304749
393.109375	3484.907959
394.096405	46.312229
407.933777	11.175771
408.086975	42.641499
408.13269	34371.667969
408.156708	346.425629
408.217987	24.381638
408.648438	41.518185
408.720215	13.175445
408.732941	26.963343
409.077545	31.760826
409.108521	17.613697
409.172791	19.81778
409.317383	10.788426
409.381744	15.459108
409.443848	13.415652
409.55484	18.073685
409.608215	11.514969
409.705658	14.554734
409.728638	17.756968
409.775085	19.5669
409.926086	10.959696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217524
PEPMASS=444.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2874455 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl
INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)
INCHIAUX=GKJCVYLDJWTWQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217524
SCANS=6041
45.032795	39.995419
52.030151	54.760578
55.020252	53.526196
69.043625	305.82193
72.043312	109.922485
79.041069	275.283905
81.02961	12.469665
81.04348	270.578827
83.059731	42.501064
93.044067	330.528839
94.052292	106.461563
95.059937	274.06366
105.042587	38.726341
107.036423	385.142517
107.050247	45.824207
107.059616	346.573425
109.075836	121.7733
110.997734	99.579834
117.057526	50.416557
119.059967	193.626389
120.043983	56.203323
131.047821	122.921516
131.059113	80.087982
132.043686	185.12175
137.068832	149.343552
138.009171	412.515045
138.063034	99.87059
140.008301	95.403236
140.026962	158.808914
142.02243	103.143257
145.038467	164.193008
146.965836	114.351707
147.053528	381.301361
155.047882	36.859856
155.063477	54.629791
157.075882	110.490913
159.056702	233.03537
169.075592	87.594345
170.06044	61.19162
170.069473	79.602219
171.052826	103.81543
173.986694	589.582581
174.994934	1924.839111
175.984589	79.500481
176.990829	397.158875
177.00676	60.231724
181.059967	116.960869
181.077515	61.50174
183.057663	73.710953
184.062653	448.775879
184.088486	148.285324
197.071518	852.513367
197.08194	38.269226
198.090866	58.291
209.059326	661.571838
211.052231	53.414425
211.060928	83.702271
211.083054	145.472321
212.081879	467.471161
223.059586	40.280521
223.070969	80.323235
223.086624	68.964821
224.069839	292.762878
225.078201	775.902527
226.084778	881.165283
226.09375	40.578899
227.085922	107.998703
236.081238	168.10376
238.083969	82.053871
239.09317	2476.594482
239.10466	24.212927
242.11499	232.758911
251.09462	189.247787
253.084747	114.435471
253.108658	338.404572
269.103271	2975.852539
270.111206	10897.488281
270.124695	116.746643
270.13269	33.591904
271.156738	110.666199
272.698853	12.743637
275.082397	66.250572
444.09906	867.811523
445.097351	79.527847
446.093536	391.33963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217525
PEPMASS=292.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zomepirac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)c2ccc(Cl)cc2)n(C)c(CC(=O)O)c1
INCHI=InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
INCHIAUX=ZXVNMYWKKDOREA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217525
SCANS=6042
43.018566	19.30829
67.052422	27.903658
75.02282	297.394562
79.053299	25.997744
91.055336	21.624729
93.031776	175.863922
93.068504	26.708977
107.07193	61.639286
108.078728	99.744865
110.998772	3455.014648
111.013832	60.864094
112.996391	312.127563
129.009003	208.62001
130.336426	20.20961
131.004227	38.666012
138.994064	4699.786133
139.005371	1244.392334
139.024246	33.529358
140.991211	529.768799
174.13414	12.240424
293.177002	42.781681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217526
PEPMASS=451.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vanoxerine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
INCHI=InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
INCHIAUX=NAUWTFJOPJWYOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217526
SCANS=6043
70.064354	431.599152
91.051826	120.531754
97.075592	76.946968
99.092033	44.373367
100.075844	284.765106
113.106606	95.549713
125.111481	95.312996
128.093628	48.990105
162.122406	32.342308
162.127914	31.561775
170.053314	139.160141
171.056183	22.23506
174.127411	58.168663
183.041946	68.25708
183.060699	7374.238281
183.072708	47.625347
183.088898	15.454453
183.630096	10.302406
183.930862	30.180597
201.051422	1571.078491
202.051071	49.41531
202.146927	114.098129
202.85643	18.045271
202.88591	25.645985
202.912964	29.211325
203.021896	15.602229
203.032547	12.638401
203.066879	53613.640625
203.083939	417.675232
203.48764	13.283465
203.771149	10.641514
203.7798	15.531117
203.914139	14.559958
204.110123	41.390892
204.216614	26.048113
204.284851	19.340679
204.463394	22.21727
204.966309	11.070603
205.172531	12.034469
205.605209	13.559274
247.18103	410.205109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217527
PEPMASS=424.996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=112733-08-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(F)cc2
INCHI=InChI=1S/C17H11BrF2N2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
INCHIAUX=XLOHSVVOWVIPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217527
SCANS=6044
31.636951	11.0
61.008766	122.0
70.815292	170.0
108.035965	174.0
114.325905	82.0
117.020149	87.0
148.163239	11.0
150.035812	773.0
151.388565	24.0
170.931656	11.0
186.955673	1874.0
186.964691	95.0
187.042007	11.0
188.954117	711.0
190.980469	85.0
194.022507	252.0
217.981567	52.0
217.997803	54.0
223.028427	55.0
240.014465	89.0
251.048462	199.0
271.157837	11.0
289.91684	11.0
300.527283	11.0
305.000946	91.0
358.043121	20.0
379.405518	11.0
398.89856	11.0
475.006653	11.0
560.547913	11.0
567.216309	11.0
580.731934	11.0
619.02533	11.0
650.953796	11.0
744.973267	11.0
801.440735	11.0
835.080078	11.0
868.633118	11.0
921.593445	20.0
992.934937	11.0
1102.397583	11.0
1213.377075	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217528
PEPMASS=618.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milademetan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC2(CC1)NC(C(=O)NC1CCC(C(N)=O)OC1)C(c1c(F)c(Cl)ncc1)C21C(=O)Nc2c1ccc(Cl)c2
INCHI=InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)
INCHIAUX=RYAYYVTWKAOAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217528
SCANS=6045
55.053143	89.667839
56.049084	128.933762
57.031754	81.782104
67.053078	251.222778
69.056435	471.555817
79.053436	66.95005
81.069298	134.832535
82.064911	266.162964
83.048332	267.402374
95.08532	105.873016
96.043007	38.120224
96.080055	220.100876
97.064522	37.61438
99.044846	17.407759
100.074821	976.677124
107.085083	131.153763
109.054077	14.103375
109.099915	191.872589
110.059052	154.593842
110.094978	80.360985
121.100395	205.265259
123.080078	69.00985
123.117844	71.233521
125.120049	246.826004
126.1269	1269.414551
126.139595	30.982824
128.069412	992.465454
131.085831	15.811803
136.111084	197.774567
137.098236	32.368092
138.127518	764.35675
140.143021	993.596924
145.008743	121.436646
145.096817	76.944893
146.081238	48.2248
148.112778	16.850914
149.095886	321.129639
153.138412	23.961576
155.082733	30.150051
156.06456	134.251511
163.016968	193.412079
163.047516	28.330938
163.121857	74.511726
164.106613	247.851822
165.018143	36.233192
165.066208	31.239103
166.005783	354.120544
166.122269	2501.346924
168.002716	67.752762
171.117599	56.999775
173.027908	114.214417
173.091431	163.432495
181.137711	63.838253
182.01709	117.564713
183.004318	37.970016
183.148956	41.366196
192.023727	29.102839
200.101318	18.215254
206.040588	58.328239
207.025497	57.86853
211.093781	38.137161
218.154236	31.516008
224.052368	130.998383
226.360855	14.015536
245.143448	76.013138
247.180191	76.420921
248.164185	56.570084
253.191437	149.597458
263.17572	215.050156
274.099915	206.341492
276.094757	62.509144
280.112793	160.716965
280.202026	42.127163
281.122986	952.174377
281.143188	40.923199
283.0737	38.561726
283.118652	383.461395
291.170441	190.46608
292.203979	36.501961
293.188049	297.740509
301.110229	36.276508
307.101288	36.017639
308.197174	3422.481445
308.215698	72.755783
308.224548	16.740292
309.189514	95.500137
309.205841	15.721406
310.211884	1655.988037
310.227356	95.320229
311.015533	126.716209
313.013428	65.173904
322.995911	59.739311
348.993958	41.266827
352.122314	34.705456
409.188446	18.986217
421.110474	32.45908
428.107971	17.166109
433.181427	80.336403
446.109314	19.780521
446.1203	376.748688
446.129089	28.810095
448.103424	24.348299
448.118866	496.785095
451.191315	66.922363
493.089478	71.620659
495.079254	28.266731
564.216614	40.791725
600.183472	68.235977
600.195862	149.947952
602.171143	12.222658
602.190125	34.913055
602.196045	209.311432
618.18396	213.551056
618.205139	3379.890625
619.239807	43.957279
620.201965	2788.81543
620.20752	38.904221
622.723022	11.503156
623.254639	17.422836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217529
PEPMASS=625.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)
INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217529
SCANS=6046
43.017731	208.86113
57.069336	249.478302
72.080597	168.506378
76.038368	164.4384
79.054047	99.172966
81.068893	2689.466309
84.079384	468.441528
86.096359	332.548401
91.053749	529.295776
92.048714	1297.368652
95.083946	101.462128
96.081413	258.471832
97.064087	109.579575
98.095856	5143.521484
99.079781	332.193054
99.095062	59.281006
105.032791	264.314453
108.044197	1577.596558
110.095215	107.766319
115.053978	176.866806
115.075195	87.733513
116.106689	3595.625732
118.064812	219.072388
119.048004	86.495918
121.064064	44.17141
123.040512	71.8452
123.079117	77.184441
125.108261	88.23539
126.092537	192.682053
126.128349	132.023788
129.067474	73.73597
141.100952	139.136917
143.116043	137.567764
149.095474	48.219509
153.102295	191.086685
154.158539	252.908859
156.011017	3412.603027
167.086243	2476.468506
170.154221	578.554077
172.170624	1121.171753
178.078568	153.70874
179.0858	5713.352539
179.102005	59.486412
181.169067	341.080719
194.095612	186.870483
196.112473	966.05127
199.181366	1820.841064
199.198181	55.248142
210.127426	572.480286
211.111008	2517.297119
222.092163	2194.579346
253.157562	49.459431
254.117355	7247.826172
293.172058	45.253098
295.149658	84.137772
315.184387	26.862104
344.200073	784.172974
347.173645	178.176254
349.171204	45.068085
365.185944	84.264183
379.203491	534.503296
397.209412	52.551167
420.256348	118.243736
438.276886	119.411179
452.293457	649.01709
470.30246	1094.659912
470.333282	54.94408
565.370483	36.911713
626.322754	66.457657
626.407471	50.605061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217530
PEPMASS=337.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firocoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
INCHIAUX=FULAPETWGIGNMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217530
SCANS=6047
43.061695	23.275938
55.053535	64.090851
67.05352	42.515747
69.032509	40.051407
69.068909	85.031868
81.068405	51.345001
95.046814	54.049213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217531
PEPMASS=597.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL309348 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)OCOC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C32H32N6O6/c1-2-41-31-33-27-14-8-13-26(30(39)42-20-43-32(40)44-23-9-4-3-5-10-23)28(27)38(31)19-21-15-17-22(18-16-21)24-11-6-7-12-25(24)29-34-36-37-35-29/h6-8,11-18,23H,2-5,9-10,19-20H2,1H3,(H,34,35,36,37)
INCHIAUX=GVAWYNSWBZOFRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217531
SCANS=6048
42.032532	96.392075
44.049061	1247.467773
55.053501	3737.324463
56.049072	331.911987
80.048805	541.768677
83.084824	4424.839355
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105.045937	246.79248
115.053818	83.577927
116.048813	72.891869
117.05069	102.476318
119.057968	102.032265
119.084854	82.314133
123.084991	95.206856
131.060013	372.170471
133.035538	70.742119
134.051392	90.835091
140.048798	696.19696
144.057358	81.462524
145.038422	256.738434
147.054733	4873.633789
147.064163	71.988022
151.054047	169.877167
152.061493	614.657227
152.06955	78.299057
153.069214	1454.590454
160.056717	104.52298
161.034088	8630.957031
165.070068	4347.882812
165.083527	68.859299
167.08609	1046.868286
168.096893	28.435831
171.055542	205.127045
173.034607	2150.493652
175.087585	1129.687012
177.057144	496.56424
177.063492	326.083649
177.070312	286.879059
178.065079	756.026245
178.078217	5615.591309
179.045959	264.954468
179.099335	86.657028
180.081192	4658.675781
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324.111969	650.816772
337.097595	4078.862061
338.08786	138.921844
338.105255	22518.658203
338.124817	119.027412
339.12915	246.601318
339.142761	42.265377
339.150146	89.265587
339.805908	58.319405
340.118042	222.265015
348.102234	134.043991
349.108734	9690.016602
349.132446	129.843933
350.092743	7131.140625
350.14444	66.428848
351.122803	228.879623
352.108185	15781.399414
352.152802	51.879673
353.101807	404.897095
354.121399	75.077507
363.154419	248.59549
365.104797	137.726547
366.111603	623.21106
366.133881	109.319214
367.119446	6941.047852
367.14682	856.0979
369.105469	45.541416
369.132629	91.861252
377.139038	1544.435791
378.123444	287.444794
380.139618	8147.060059
393.137573	205.742188
395.12323	313.494141
395.150635	17340.740234
395.221985	33.964554
413.16095	1087.52771
423.156586	11367.102539
441.168549	67.994431
675.908325	45.116264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217532
PEPMASS=357.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pioglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
INCHIAUX=HYAFETHFCAUJAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217532
SCANS=6049
43.017769	57.993992
77.038025	903.569763
79.053108	2097.411865
91.052559	127.739594
92.048805	256.801666
93.056503	743.153625
104.049522	172.05452
105.056496	137.461441
106.064644	2833.172363
107.049683	68.484917
118.065247	1197.827881
119.072479	27710.453125
119.083496	163.764297
119.931381	13.72883
120.068634	318.599823
121.087257	1518.924438
121.106514	187.163559
124.073563	312.38623
134.032379	91.18615
134.074783	43.940369
134.082092	70.04882
134.095856	67594.796875
134.109406	491.778839
134.441193	16.102121
134.687775	18.704721
134.735748	16.277191
135.118286	133.522949
135.193741	35.646046
135.303787	14.268961
135.342941	15.659367
135.565338	24.749123
240.137482	394.613525
241.145096	659.950134
253.147568	162.103683
286.128143	224.573624
357.126862	13724.658203
358.309631	25.473825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217533
PEPMASS=440.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lestaurtinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31
INCHI=InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)
INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217533
SCANS=6050
43.01754	267.592682
57.033989	42.289646
61.029335	31.637194
69.068459	33.688244
71.047844	73.411682
80.947189	20.595491
81.032318	44.801659
99.043457	176.550613
107.08519	39.969707
111.043839	55.90218
123.081215	67.743828
193.083557	17.139984
207.105011	26.653183
209.075409	29.500439
268.097839	237.546967
268.107849	38.240997
269.107208	1433.693726
269.145477	12.845856
282.10788	30.378565
283.082123	19.698761
283.104034	19.235292
283.10968	43.451126
295.118286	43.117878
295.123444	233.515244
310.088379	22.349298
310.096863	285.291718
310.103729	51.515419
311.09726	12.672851
311.105682	1013.083862
311.117889	10.11804
311.135254	12.647132
312.112946	2336.197754
312.122711	72.417816
313.102417	24.140903
323.113159	10.27962
324.113708	47.2155
337.123474	122.325432
338.128235	643.241089
338.138672	76.413315
351.138733	14.103327
354.130981	11.513778
354.138184	68.18206
362.13092	37.817234
364.109863	42.788471
366.128876	15.409384
367.129608	37.49641
367.144592	568.409607
367.161682	45.367706
376.142212	43.154823
378.122009	77.285896
379.141113	59.098648
379.146729	21.808193
381.124725	17.241304
392.139496	46.855335
396.137695	58.667084
397.154846	1258.1698
397.176697	42.429733
398.144135	54.870499
404.142944	54.230511
409.13916	53.970219
410.149567	1264.11792
411.133545	89.337936
411.144928	17.936611
412.169434	16.913738
440.161194	3233.863525
440.193878	41.02953
442.173401	40.18034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217537
PEPMASS=511.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217537
SCANS=6054
68.057854	99.0
70.064682	251.0
79.023323	73.0
83.046844	99.0
84.078117	210.0
95.455772	11.0
96.016685	41.0
104.991013	102.0
114.090958	1537.0
114.105492	301.0
114.842041	21.0
131.990341	11.0
154.523636	11.0
251.128632	94.0
265.098816	71.0
296.348907	11.0
351.066742	101.0
354.045258	80.0
411.468231	11.0
465.20282	83.0
477.244537	79.0
511.532501	50.0
546.286377	11.0
566.348816	11.0
583.096069	11.0
775.142578	11.0
847.232971	11.0
893.17041	11.0
941.45752	11.0
1050.562134	11.0
1083.022339	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217538
PEPMASS=411.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linrodostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1
INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)
INCHIAUX=KRTIYQIPSAGSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217538
SCANS=6055
38.014835	63.602989
39.025372	52.023529
41.038029	117.889511
43.020271	39.360809
55.053505	1018.313599
65.038124	161.036255
67.053665	1063.553101
69.069496	460.279938
77.038658	134.59964
79.053665	432.270447
81.069443	748.63678
83.084541	119.200058
91.053383	2083.63208
91.062561	112.893425
93.056953	1428.933716
93.069145	491.823578
95.084961	1523.821655
95.097504	17.824232
97.100113	88.708923
98.99839	84.793793
103.053726	63.950455
105.069672	169.809967
107.084038	99.119469
108.090515	39.013374
109.043755	179.675308
109.100655	736.054382
115.053009	89.270805
117.068817	455.978149
119.084595	270.470001
121.101074	82.280151
123.033554	30.554838
124.055328	2159.026855
125.016502	36.461502
126.010048	1762.816162
127.052422	66.153938
128.006348	222.055511
128.025604	1458.939697
130.06488	67.747078
131.0681	44.166622
132.074799	57.62986
133.044235	159.817398
135.046555	380.313354
136.054947	414.647614
139.029861	232.593124
143.075226	42.940056
145.099365	118.633026
146.038544	78.752007
146.050049	52.121323
147.047791	252.184219
148.055374	23767.046875
148.069748	250.709244
148.078613	48.540951
149.050049	40.16328
150.063187	72.891502
150.070709	2219.049805
150.082428	127.363312
150.268463	20.151409
153.070587	46.433559
154.003891	61.587517
154.009003	160.708542
154.041779	79.089943
154.06366	83.239159
155.071762	22.115702
160.055511	3013.827148
160.065216	44.722401
161.056015	127.431442
161.071716	93.773819
166.043213	115.153
168.080765	119.30397
172.055908	122.160149
174.071259	4545.9375
174.086624	55.197567
180.079376	103.081833
182.033371	40.601974
185.064636	323.462891
186.072021	1108.299683
188.04863	17.015644
188.08696	1136.008911
188.090424	118.447403
189.098969	18.808838
198.072449	279.628387
199.078659	117.125664
200.086563	1004.079956
208.109818	47.388763
212.088028	75.793175
213.094803	204.722168
214.104034	370.063904
226.101791	443.151154
228.118805	2945.265625
228.136169	56.023987
242.13414	112.032021
246.134445	38.637436
256.14978	2450.716553
284.145508	1810.976929
303.410339	22.843948
411.02124	41.697689
411.033356	73.47683
411.055756	62.327042
411.138458	185.101654
411.16507	67870.328125
411.18869	976.02771
411.314362	19.669531
411.767059	35.179939
412.146851	107.768906
412.199188	26.060541
412.22818	36.048592
412.306549	21.296606
412.443756	19.138067
412.604797	19.286173
412.694153	42.657951
413.177185	175.444717
413.339386	17.746698
413.469269	27.116245
413.49057	16.569084
413.608765	20.228346
413.628723	31.140522
414.206299	27.211002
414.380524	33.996883
414.694824	19.200413
414.802643	38.296753
731.162842	20.871572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217539
PEPMASS=527.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217539
SCANS=6056
120.079521	569.19397
129.069199	3762.066406
129.076324	93.438202
140.142975	38003.65625
148.074814	7379.867188
155.048721	233.119095
157.064499	14806.765625
172.075668	562.250916
174.05629	185.420975
181.065018	17402.638672
190.085892	4791.404297
199.075821	2504.432861
310.120667	535.942749
370.144623	4827.223633
388.155365	7707.588379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217540
PEPMASS=549.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217540
SCANS=6057
21.61034	11.0
25.58967	11.0
48.223358	11.0
289.168518	11.0
309.193939	2063.0
309.26178	96.0
309.358459	49.0
327.205566	69.0
410.137115	412.718567
490.267395	81.0
507.183228	83.0
514.203674	11.0
531.259766	12.0
549.105591	68.0
549.223389	69.0
549.273926	4709.809082
550.880981	34.0
551.1427	65.0
551.290222	85.0
552.378601	23.0
910.318665	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217541
PEPMASS=532.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217541
SCANS=6058
35.997707	40.476025
67.053452	424.898651
69.068504	1359.45105
77.037483	2071.89917
79.052986	4466.165039
81.069313	2387.145996
91.053314	4499.179199
93.069252	1106.915771
103.053543	16450.822266
103.07251	97.402824
104.060585	618.135803
104.9925	20.369007
105.069267	52481.46875
106.081612	108.780289
117.068665	898.476257
120.080154	1399.890503
121.064148	14784.320312
122.074944	158.783066
129.069412	1205.493042
131.048859	3697.536133
131.084915	1150.291138
136.075378	276.180328
136.083847	98.166206
138.352936	13.377461
141.068237	140.873291
143.084976	906.991882
146.059143	254.898651
148.074844	3599.599609
148.084503	219.98233
171.11673	6400.699707
173.133255	2686.282227
196.09996	2458.711182
199.112076	2655.110107
207.115631	290.313995
209.107559	6453.952637
216.137527	618.667725
226.130539	89.078873
286.145447	161.980316
287.155975	174.36055
299.154205	19668.980469
299.1745	257.608521
299.395691	22.281677
299.825226	35.290131
336.196716	46.46479
367.217529	23296.642578
367.23938	237.889816
368.172729	42.273224
395.212494	3458.820312
412.239471	11376.658203
413.535309	33.17466
515.267639	1890.922485
515.317932	54.270443
532.296509	19971.197266
532.324585	75.808434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217542
PEPMASS=554.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217542
SCANS=6059
40.886753	11.0
45.30233	11.0
83.53994	11.0
94.311409	11.0
114.062401	90.0
118.052017	11.0
123.085808	144.0
125.496918	11.0
157.592377	11.0
178.647324	11.0
186.335983	20.0
260.404297	11.0
425.155334	55.0
435.201385	51.0
470.063019	11.0
508.648651	11.0
544.93634	11.0
554.285645	297.376617
554.310852	48.0
557.651245	12.0
558.500916	39.0
602.351807	11.0
608.132202	11.0
610.53595	11.0
650.360901	11.0
742.249451	11.0
948.409668	11.0
967.718628	11.0
1048.120117	11.0
1286.688965	11.0
1286.846802	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217543
PEPMASS=334.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eab318 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1nc2c(ccc(Cl)c2)n1CP(=O)(O)O)C(=O)O
INCHI=InChI=1S/C11H13ClN3O5P/c12-6-1-2-9-8(3-6)14-10(4-7(13)11(16)17)15(9)5-21(18,19)20/h1-3,7H,4-5,13H2,(H,16,17)(H2,18,19,20)
INCHIAUX=IJESEVVUJRTURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217543
SCANS=6060
79.019936	92.033279
113.059402	108.707291
165.022858	210.450073
179.039444	185.314743
190.03006	37.401367
243.008591	894.251709
245.009308	146.330399
261.018372	576.220642
280.987	116.073174
288.029358	70.002205
317.003723	92.776062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217544
PEPMASS=413.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ametantrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12
INCHI=InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
INCHIAUX=FFGSXKJJVBXWCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217544
SCANS=6061
70.064796	336.715485
88.076103	1287.745361
251.075684	63.79068
251.085327	109.847191
265.096313	157.577957
291.115906	200.582977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217545
PEPMASS=280.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afurolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1C(=O)OC2
INCHI=InChI=1S/C15H21NO4/c1-15(2,3)16-7-11(17)9-19-12-6-4-5-10-8-20-14(18)13(10)12/h4-6,11,16-17H,7-9H2,1-3H3
INCHIAUX=NFXPPCYKSAAUMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217545
SCANS=6062
39.022984	990.591492
41.039062	1327.186035
41.042873	120.57299
43.017075	132.540497
44.050076	129.300491
51.023472	126.761116
55.017159	57.808632
56.049603	9457.78125
56.055897	211.811829
57.032516	165.63092
57.069939	11327.270508
57.079918	94.810104
57.618561	13.519959
58.065434	1040.24939
63.025047	65.32383
65.037827	191.269958
74.059601	1684.246216
75.022964	1371.422607
77.038704	5634.272949
77.305969	72.724541
79.054306	2011.237183
86.058853	61.118763
89.038841	229.67337
91.054062	2841.682129
92.025406	1517.552246
93.068581	64.640953
95.530151	12.061554
103.017815	1481.183838
103.054245	1236.567871
105.0336	2330.069336
105.046516	258.324036
105.069931	4510.356445
105.080627	51.880993
107.049339	1091.469116
109.064674	74.931023
115.055023	1942.225342
115.061478	128.839355
117.069702	1203.516968
119.012268	326.688263
119.048744	1334.879395
120.020195	1137.322388
131.047897	414.163452
133.028229	2079.83667
133.065033	1700.243896
134.058762	393.294891
135.044113	1717.867432
135.079346	95.393181
143.056686	71.851624
145.028091	155.2668
145.064514	6189.61377
147.043152	844.752808
149.022751	271.676971
151.038498	654.788513
158.060822	68.628166
159.043289	985.62854
161.037277	30.457138
161.060806	655.480408
162.090652	666.348083
163.039139	6607.340332
163.075378	542.760925
165.055801	223.1362
169.045212	39.810501
171.04335	102.28933
176.070679	382.891113
177.053467	1069.421509
188.071259	478.732422
188.078674	89.869476
189.054703	4059.673584
206.081055	3287.901367
224.091705	5450.462891
224.110947	66.548073
280.155182	60.997589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217546
PEPMASS=307.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
INCHIAUX=HQFWVSGBVLEQGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217546
SCANS=6063
38.014664	71.038139
39.023232	271.963257
41.038708	416.748383
44.04974	669.163452
57.069569	1076.742676
58.065048	6427.926758
58.074593	47.035175
65.038658	2309.729492
72.081322	530.424927
86.095787	484.708008
86.101608	106.418373
92.049568	13860.40332
92.061119	109.544823
93.046211	117.212738
93.057396	208.311859
100.112198	8125.933105
100.127686	130.067368
101.817329	51.494034
110.059616	133.081619
114.127304	181.148697
120.034203	215.780655
120.044136	49164.273438
120.057487	318.710632
120.130249	18.92374
120.715256	31.512783
120.889198	90.246704
128.143936	681.334106
137.047028	249.955688
142.159195	3516.101074
170.190613	2933.094238
170.198151	97.10997
178.086029	4736.333496
188.201508	1269.73938
307.237213	220.487091
307.242645	171.977386
308.241211	46.95586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217547
PEPMASS=308.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butamirate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1
INCHI=InChI=1S/C18H29NO3/c1-4-17(16-10-8-7-9-11-16)18(20)22-15-14-21-13-12-19(5-2)6-3/h7-11,17H,4-6,12-15H2,1-3H3
INCHIAUX=DDVUMDPCZWBYRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217547
SCANS=6064
27.759237	11.0
28.825169	11.0
28.858065	28.0
30.072886	11.0
38.82349	20.0
44.049606	526.0
44.054012	118.0
51.847702	11.0
53.801895	11.0
64.902267	11.0
68.589684	128.0
69.630295	125.0
70.066086	83.0
72.080597	362.0
72.085304	100.0
91.054375	1416.0
95.085495	152.0
96.938377	11.0
100.111496	1299.348022
100.946953	23.0
105.046394	77.0
140.91713	11.0
146.938828	11.0
162.068115	69.0
191.104095	78.0
196.579422	11.0
215.106369	11.0
220.474365	11.0
243.244415	11.0
282.641113	11.0
289.099213	11.0
308.701447	11.0
325.48056	11.0
461.217224	11.0
491.96228	11.0
540.450806	11.0
554.296265	11.0
607.659912	11.0
617.049683	11.0
623.009705	11.0
631.995544	11.0
633.29126	11.0
666.132385	11.0
675.635254	12.0
706.082825	11.0
772.252197	11.0
790.074036	11.0
804.477905	11.0
808.117065	11.0
836.762512	11.0
912.759155	11.0
918.328796	11.0
1091.967529	11.0
1122.213867	11.0
1146.99353	12.0
1158.169556	12.0
1206.927002	11.0
1290.250122	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217548
PEPMASS=421.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5F3YJ6HQ2J [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(OC(C)C)ccc(C(=O)Nc2cc(Cl)c3CCNCc3c2Cl)c1
INCHI=InChI=1S/C21H22Cl2N2O3/c1-11(2)28-19-5-4-13(8-15(19)12(3)26)21(27)25-18-9-17(22)14-6-7-24-10-16(14)20(18)23/h4-5,8-9,11,24H,6-7,10H2,1-3H3,(H,25,27)
INCHIAUX=QLVXLDYLQRPQFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217548
SCANS=6065
41.039448	93.970451
43.018753	35.375126
43.054817	61.854069
67.020157	72.906044
77.038803	401.894257
79.054718	351.366119
89.038811	264.089966
107.048851	697.250916
116.049683	54.230129
117.033669	213.637375
119.049339	68.217667
121.027184	155.69986
135.04451	253.381699
137.061066	189.098892
145.028107	3595.969482
145.039566	214.503693
145.044937	66.094612
145.076981	93.892944
146.082855	330.729279
147.044891	119.762726
153.033829	285.1604
163.039047	22204.068359
163.051849	189.293579
163.064377	31.250034
163.07338	30.480247
163.257217	29.728844
164.354233	13.345461
164.548843	11.675767
181.052917	350.869446
187.023926	21.472109
188.002686	1811.990723
188.011169	32.512352
188.020538	51.157131
189.999283	306.664917
200.001541	137.142563
217.029541	877.015808
219.025406	175.941833
240.991974	24.218525
307.117188	61.777153
308.11673	84.478745
316.076447	107.216141
325.063721	19.839413
326.073608	68.050507
327.068817	26.340532
337.04715	49.726868
343.073303	37.032684
343.085266	964.815491
344.091553	88.527634
350.018402	51.765949
350.033997	3825.544434
350.050781	20.984224
350.066803	51.703411
351.045258	55.636726
352.021149	49.151131
352.032043	822.99884
361.041199	27.763447
361.050934	156.883469
379.060669	7885.042969
379.079498	85.482178
379.09668	102.569908
380.050171	42.548946
381.094482	53.820446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217549
PEPMASS=306.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sertraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21
INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217549
SCANS=6066
65.037727	127.495712
72.983154	63.150833
77.038811	81.504768
89.038719	508.00058
91.054123	2520.627197
98.999687	428.828033
103.054657	146.155441
115.055077	303.576263
122.999153	3072.398193
127.053879	493.6091
128.061737	1772.105469
128.073074	60.456264
129.069794	8517.107422
132.960159	495.618896
155.061142	117.637253
158.976105	37943.472656
158.985931	253.34111
158.992523	137.332443
159.000656	21.232948
159.911011	42.226326
160.973145	3738.81665
160.990204	12.210249
162.024384	443.061798
196.992844	565.224182
205.098694	69.098831
205.103989	228.307114
240.068604	356.974152
245.996857	40.741528
247.009125	66.461906
275.038239	860.484436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217550
PEPMASS=408.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=628690-75-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1c(F)c2ncc(-c3cc(-c4c(C#N)cc(F)cc4)c(F)cc3)n2cc1
INCHI=InChI=1S/C23H16F3N3O/c1-23(2,30)18-7-8-29-20(12-28-22(29)21(18)26)13-3-6-19(25)17(10-13)16-5-4-15(24)9-14(16)11-27/h3-10,12,30H,1-2H3
INCHIAUX=SJMMDWXJSSJHOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217550
SCANS=6067
76.018097	71.411736
96.024406	488.857788
123.03347	39.786369
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201.052628	215.824295
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208.056519	96.642197
228.061905	355.497437
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253.059799	18.825079
330.08493	92.393402
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345.10614	2083.950439
345.118713	54.600445
346.107239	43.359989
350.089996	7522.748535
350.111206	63.598469
350.119995	34.56749
351.073212	45.77961
351.086761	129.996506
351.129913	74.415665
352.007111	20.70738
352.082062	30.82625
373.091797	55.313171
373.10376	61.448658
373.112305	45.415436
374.108856	584.063477
375.11676	40.431923
388.125275	308.405487
390.119537	53.910118
390.124359	139.498993
391.128601	95.192612
392.098938	358.403198
393.108429	3297.628662
393.124969	49.85651
393.133789	52.184784
394.148224	25.087633
407.872589	23.403105
408.001434	12.242718
408.05658	17.314333
408.075439	40.569416
408.092499	46.226883
408.116852	46.140228
408.132263	36035.351562
408.150269	21.93648
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408.387665	13.128256
409.100189	57.500027
409.220703	10.430869
409.335114	33.322876
409.532135	30.638962
409.789886	15.997157
410.047546	13.495095
410.180267	17.538568
410.697327	10.940046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217551
PEPMASS=444.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2874455 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)[nH]nc2C=Cc1cn(CCO)nc1)c1c(Cl)cncc1Cl
INCHI=InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)
INCHIAUX=GKJCVYLDJWTWQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217551
SCANS=6068
45.032963	199.653412
55.042099	76.010483
66.033272	29.808712
68.049339	139.627945
69.044441	268.950531
79.042084	202.971375
80.049606	423.32608
81.044991	283.653137
92.049202	71.381119
93.044991	908.116882
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102.03331	69.487457
104.049133	93.364601
105.031914	71.815994
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106.05233	210.327698
107.036125	264.053894
107.059578	252.284592
111.994171	60.453014
119.060623	192.626862
121.076515	23.05607
123.055	92.037033
125.071831	74.200851
131.049149	285.228424
131.053802	68.709183
131.060913	77.95787
134.047134	101.629028
137.069138	105.271309
138.011246	498.326141
140.006897	40.218739
140.025269	369.552551
140.048309	71.506241
145.040726	377.362274
145.060593	42.872494
146.059021	30.061104
146.96489	90.130959
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184.0625	516.118469
190.095825	70.318153
195.050827	15.51127
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198.065628	115.96405
198.09436	29.719511
199.071121	233.526398
199.096283	84.961487
201.067215	22.519846
209.058792	784.648499
210.074905	65.107414
211.052216	39.569084
211.074463	507.45697
212.082535	622.97113
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217553
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016217553
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217.1698	87.071587
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217554
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016217554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217554
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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BEGIN IONS
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END IONS

BEGIN IONS
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413.160187	979.648743
423.157043	9555.709961
423.184723	77.704262
441.167603	95.698288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217558
PEPMASS=357.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016217558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217558
SCANS=6075
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166.072632	52.211147
240.140259	585.881836
241.146042	675.192078
286.127625	404.870026
287.133881	38.857376
314.118896	85.904251
357.095551	104.469307
357.126617	17009.087891
357.14563	172.17392
357.1745	15.951168
357.940186	14.883022
359.352478	15.257298
360.752594	17.373207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217559
PEPMASS=470.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GANDOTINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SQSZANZGUXWJEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217559
SCANS=6076
42.033474	79.495247
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355.110992	49.473244
356.108521	933.50293
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357.121765	74.559517
357.128693	92.803612
358.102966	71.076355
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364.1185	95.828369
368.095276	845.899231
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370.095551	198.739532
371.118835	1868.850708
372.117279	166.6866
383.118561	5341.918457
384.153748	26.690922
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385.134064	13307.620117
385.150635	124.337128
385.162598	32.499821
385.176575	50.146404
387.011688	33.516109
387.121979	149.454498
387.266418	18.200596
390.152435	38.285725
399.154388	24.852797
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468.172791	745.982422
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470.186859	20210.201172
470.214569	124.933762
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472.629639	16.196659
472.785309	23.501328
472.82843	16.373583
473.176636	54.362228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217560
PEPMASS=473.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1
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INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217560
SCANS=6077
22.376167	19.642874
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131.069412	26.761063
202.123062	64.266937
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290.127228	39.97567
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342.160217	26.379086
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368.175018	49.303375
376.162628	17.836042
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385.20224	231.542343
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455.246918	49.551537
473.255035	4540.54834
473.289795	60.342041
474.263428	14.885034
475.324219	113.194359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217561
PEPMASS=422.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipragliflozin [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O
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INCHIAUX=AHFWIQIYAXSLBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217561
SCANS=6078
57.033276	110.251823
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253.08992	26.898363
255.067261	72.49205
271.098511	145.93399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217562
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipragliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(c2cc(Cc3cc4ccccc4s3)c(F)cc2)C(O)C(O)C1O
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INCHIAUX=AHFWIQIYAXSLBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217562
SCANS=6079
43.018211	120.202637
80.946983	51.594734
97.064491	114.199341
123.041443	122.909988
295.154755	137.083435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217563
PEPMASS=462.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lestaurtinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31
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INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217563
SCANS=6080
97.06398	53.319931
360.113647	183.118561
361.108429	42.667385
462.145203	58.648453
462.161224	13.14048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217564
PEPMASS=440.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lestaurtinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(CC1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c31
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INCHIAUX=UIARLYUEJFELEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217564
SCANS=6081
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368.145325	17.9585
378.126282	24.585209
379.128754	33.131165
379.137634	15.126469
379.152039	12.241942
380.138885	52.237259
392.14093	19.424633
396.132416	20.186399
397.135773	25.140137
397.145416	40.102779
397.153839	698.939453
397.159637	21.921597
398.162262	12.334373
404.136108	23.557816
404.140656	13.402344
409.145538	22.569155
410.150208	791.78772
411.132721	66.487984
411.156158	46.224174
422.147217	19.55444
440.160675	2172.965576
440.182373	19.466999
441.156372	11.784045
441.1987	11.697844
442.155121	11.006197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217565
PEPMASS=511.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217565
SCANS=6082
38.963558	42.313923
70.064896	963.712952
84.080734	416.912415
97.063675	52.135334
114.091278	8798.443359
114.104874	72.685257
390.192993	45.785225
465.199188	121.464821
475.192932	47.083061
513.236023	10.410527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217567
PEPMASS=533.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLORDIPINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
INCHI=InChI=1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
INCHIAUX=RSXGUJLKWYUPMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217567
SCANS=6084
70.065483	63.861275
114.090973	897.376587
365.21109	38.72171
533.224731	366.522583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217568
PEPMASS=411.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linrodostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2c3cc(F)ccc3ncc2)CC1
INCHI=InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)
INCHIAUX=KRTIYQIPSAGSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217568
SCANS=6085
55.017162	114.878754
55.054398	1239.656738
67.053833	1935.546875
69.070168	615.759094
77.038322	406.395355
79.053787	845.549255
81.069923	1629.08667
91.053917	4681.882812
93.057037	2563.38623
93.069656	967.260376
95.085083	2891.844482
97.06459	141.81102
105.06958	338.570343
107.085823	317.280701
109.064224	150.288345
109.100624	713.533447
111.049652	107.174225
117.069931	1050.746948
119.085564	99.954666
123.061493	191.121765
124.055542	3830.845459
126.010185	3224.905762
128.025558	3774.64502
128.037613	59.075909
128.049591	264.576172
129.050934	95.537956
130.064087	350.462555
135.047867	932.73822
139.032333	160.530838
148.055283	56085.785156
148.069153	773.011292
149.650894	27.636269
150.071075	3586.52124
150.084824	115.022926
152.086304	271.92514
154.00766	581.525269
154.065842	848.655212
156.001129	265.26593
160.055374	6529.640625
160.918472	16.810492
161.852249	24.537954
164.049591	117.810493
166.043091	296.121246
168.082199	12.765156
174.071228	8143.20459
186.072037	2306.122803
188.087402	3676.6604
200.08667	2400.721436
208.111923	105.58329
212.086029	266.811523
213.091858	483.706635
214.102402	308.939911
226.103821	443.107513
227.110107	582.272156
228.118423	5114.829102
228.131744	134.856354
241.124344	171.613861
256.148712	3619.711426
284.145325	2726.85791
284.182617	61.931736
285.156555	172.272003
411.138672	118.378036
411.163727	123197.710938
411.188416	5271.328613
411.448029	82.356087
411.766388	297.236389
412.13089	41.681602
412.152435	51.567482
412.375702	26.16658
412.424744	60.052979
412.491272	19.41671
412.52243	36.25013
412.554321	14.052979
413.079742	93.424355
413.189453	51.294106
413.424988	46.886398
413.665283	42.620983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217569
PEPMASS=527.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217569
SCANS=6086
43.018188	101.944168
59.059113	47.888905
81.069557	161.711746
111.116821	36.449707
118.063812	65.456581
120.081123	268.923401
120.396057	59.144333
129.069748	2508.865723
129.080978	106.841324
140.14328	26756.404297
140.154999	153.166977
140.163803	73.133125
140.214233	12.506948
141.071732	25.891741
141.162323	22.50881
144.08107	170.221252
146.094742	62.16708
148.076065	4493.086426
148.779022	11.975647
153.069565	835.797424
155.049683	131.797424
155.085098	355.385742
157.06459	9346.816406
157.078125	148.650818
158.681015	16.827978
166.085693	285.449982
172.075974	592.181091
174.05545	193.515533
181.051636	51.468224
181.065002	12822.22168
181.074554	73.507027
181.084	165.614609
181.763428	15.075208
181.934982	14.593883
190.086639	4096.948242
199.075897	2135.896484
242.082779	94.490585
287.209351	84.738548
288.218231	82.088783
310.122345	986.432434
328.132782	1474.031494
342.148743	170.79097
352.121399	42.795181
352.129791	206.277237
370.144836	3633.5271
388.154694	5066.902344
388.234467	33.424896
451.270508	26.073431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217570
PEPMASS=549.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itriglumide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1
INCHI=InChI=1S/C33H38N2O4/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38)
INCHIAUX=MFOOVZCXWVAWOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217570
SCANS=6087
148.076614	71.116844
309.193512	1792.983765
410.137238	619.045471
549.272339	6008.285156
549.294006	156.119354
549.311096	47.00948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217571
PEPMASS=532.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
INCHI=InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)
INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217571
SCANS=6088
50.015911	72.293167
53.038887	104.10054
55.054447	146.768112
67.054016	1270.734009
69.069984	1677.128296
77.038773	1824.919922
79.053787	6841.660156
79.066109	59.222755
81.069885	4142.894531
91.054184	5100.460449
91.063828	79.505081
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102.981102	53.535206
103.054169	22558.041016
103.065979	275.261414
105.024467	53.676708
105.070023	72145.40625
105.082115	1004.967468
105.367767	23.737305
105.673622	41.91909
105.855537	60.333447
106.053406	31.686865
106.065712	578.651184
106.121826	42.737305
106.912247	28.171631
107.085999	240.575485
115.05481	193.9086
117.069763	1310.876465
118.064011	84.888962
119.085617	808.371338
120.080154	2103.553467
120.093124	96.605957
121.025642	97.171288
121.064606	18293.402344
128.061829	391.725769
129.069885	1304.974731
131.049103	5952.844727
131.084961	1627.814331
136.075256	926.86731
142.078018	75.323288
143.085541	1083.860229
145.097198	120.656395
148.075272	4685.490723
156.091919	169.393707
164.070969	101.616112
171.116745	9612.780273
173.133087	3746.259521
188.143936	142.090729
195.090042	262.959381
196.099594	3582.432617
199.112244	3334.821045
207.118271	403.373047
209.107834	8545.231445
216.139526	639.694275
225.126022	380.352722
251.126205	66.070755
299.154053	28928.898438
299.175934	132.403519
300.057434	23.989843
325.169861	46.89912
367.217499	30805.140625
367.243256	271.594025
368.787109	45.697021
369.394135	31.37373
395.211639	4955.459961
412.238586	18654.78125
412.261749	159.155487
414.048401	57.676708
514.289185	341.72818
515.269714	2736.820801
532.256531	262.968842
532.295898	34001.207031
533.457031	22.89912
533.705078	35.72715
534.262695	44.020313
534.785583	23.747461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217572
PEPMASS=554.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=177469-96-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c2c3ccccc3n(Cc3cc(C(C(=O)NC(CO)c4ccccc4)C4CCCC4)ccc3)c2n1
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INCHIAUX=AMNXBQPRODZJQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217572
SCANS=6089
23.840286	11.0
43.35627	11.0
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60.256306	11.0
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285.064972	11.0
309.695709	11.0
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376.492432	20.0
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415.472778	11.0
473.084625	11.0
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556.513428	41.0
561.612183	11.0
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635.348145	11.0
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772.025269	11.0
776.185364	11.0
859.30127	11.0
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987.512634	11.0
1136.845825	11.0
1142.848389	11.0
1193.758667	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217573
PEPMASS=311.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILOPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2
INCHI=InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3
INCHIAUX=GNCHTURXQMPGMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217573
SCANS=6090
42.034389	810.705872
54.033577	485.036682
65.038254	249.642975
67.053383	266.835083
77.038513	4432.28418
79.054283	942.653809
80.049416	785.625671
80.061607	81.670151
91.0541	2047.096436
92.048981	1136.05896
93.05722	4080.414551
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102.047104	543.411011
103.054344	13874.216797
103.066383	243.684219
105.048271	96.155014
118.065178	2504.801514
120.069305	156.72905
120.080872	82521.953125
120.094048	897.176697
120.398804	10.502945
120.777382	11.502945
120.937088	22.952879
121.035545	45.308571
121.067528	60.793842
121.128021	17.041231
121.202362	21.473494
121.262878	43.047123
121.296608	26.029451
121.380501	29.976439
121.585648	16.467604
122.313225	16.538286
175.110672	124.62075
311.211517	902.643311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217574
PEPMASS=424.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL129877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1
INCHI=InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28)
INCHIAUX=LOLMVTRGQZKBHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217574
SCANS=6091
41.026337	93.59079
42.034363	195.485062
44.049561	464.193542
45.034115	172.688019
55.017525	96.720505
70.065392	2425.965576
86.059303	319.363434
88.07576	3506.189697
102.034286	226.146835
117.070381	159.677414
130.028748	4223.467773
132.045135	306.218994
145.064697	391.434601
146.082581	84.34491
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319.110474	480.84848
338.151855	309.97287
406.173981	259.571259
424.168121	88.183678
424.186737	19648.896484
425.480652	33.856201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217575
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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506.322754	647.113098
536.333984	591.486755
553.366638	344.611176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217576
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217576
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200.14122	197.97612
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286.180084	23867.919922
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286.920776	24.92428
287.145782	42.158066
287.708801	15.377178
288.19165	148.782745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217577
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=XURCIPRUUASYLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217577
SCANS=6094
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315.09906	51.033092
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330.127319	1128.981567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217578
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=NXQGEDVQXVTCDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217578
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217579
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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293.138336	32.605766
293.1586	54.801689
299.144379	39.054203
301.140259	69.600853
301.159668	241.362259
313.157471	40.975086
315.140228	24.620817
331.167267	60.299721
333.150909	64.833473
341.155426	185.588074
377.177948	146.651917
469.234589	83.360275
469.240601	1418.700806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217581
PEPMASS=332.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6NBE5XL6CN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1
INCHI=InChI=1S/C21H30ClN/c22-21-17-18(9-8-16-23-14-6-1-2-7-15-23)12-13-20(21)19-10-4-3-5-11-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2
INCHIAUX=SSWKIOQXEOLZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217581
SCANS=6098
29.759251	10.706982
39.023293	708.017761
41.038898	1052.994141
48.39481	124.274338
53.038265	165.004913
55.002766	131.902664
55.041477	229.416824
55.054279	40740.128906
55.063438	247.381516
55.710014	27.465094
81.068153	90.529991
83.085564	18186.496094
83.098068	35.116024
98.096542	1503.286621
100.112915	108.534904
115.054214	5958.921387
116.062004	8713.916992
129.070633	40.650932
143.061417	174.647003
151.007477	49.492622
151.014633	91.902657
151.030609	19268.917969
151.04155	92.744347
153.026154	963.096008
165.04599	323.037354
332.218262	131.821228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217582
PEPMASS=529.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1197958-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1
INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217582
SCANS=6099
55.055809	111.977608
77.015442	385.363281
136.030609	119.852089
154.044632	141.313797
158.059113	78.529167
170.072662	375.318207
178.123215	104.506775
179.03363	202.443741
185.08075	380.623169
188.107208	574.811157
195.067551	206.52475
221.086136	101.748962
255.044418	215.238052
262.099365	93.408073
297.065948	172.085159
340.149353	93.121094
376.128601	85.430466
388.129974	165.686203
391.108063	162.470551
399.089874	110.596352
416.164673	289.779938
418.181519	536.475525
423.116302	96.358864
424.106659	279.199951
430.11908	631.553528
435.174103	190.475815
439.095825	67.896873
440.107483	285.281982
448.188873	845.338501
449.210388	110.421623
452.142426	1529.172729
453.131256	140.800537
456.135345	4629.14502
456.163055	98.479958
469.141754	715.643372
484.070831	36.116673
484.16626	21430.564453
485.195282	120.426041
494.258057	469.829926
529.224976	7314.018066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217583
PEPMASS=385.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosphenytoin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
INCHI=InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
INCHIAUX=XWLUWCNOOVRFPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217583
SCANS=6100
63.902416	11.0
78.109032	11.0
96.257103	11.0
96.343414	11.0
210.094238	27.0
244.387939	11.0
445.082855	11.0
537.263855	11.0
653.890198	11.0
735.078674	11.0
845.973328	11.0
1052.705444	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217585
PEPMASS=426.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217585
SCANS=6102
55.054489	135.87027
67.052757	159.084961
70.066002	132.057526
84.080498	233.813339
92.050804	190.533905
96.08403	48.919609
98.096916	647.453064
119.042778	35.615273
119.060249	9148.448242
119.072594	122.635384
122.095284	55.56942
124.111351	108.862785
132.067139	148.655624
133.038254	134.00354
133.074615	263.608246
134.048965	382.996216
147.055252	36919.4375
147.07016	322.562317
147.075638	18.180882
147.093658	135.222992
147.231201	32.087765
147.561874	14.650832
147.96373	33.124043
148.051437	190.870972
148.255157	18.322208
148.3405	10.417838
149.153687	18.238554
157.075348	92.070976
161.069656	94.694229
169.017807	100.095406
171.057114	125.653603
175.086349	33221.230469
175.098206	232.017044
175.691925	26.189631
176.06279	18.583981
176.081497	80.032143
176.221222	10.115117
176.255554	19.080938
204.111115	52.065403
207.03244	208.701569
209.025024	51.246201
221.047409	44.158031
235.063019	258.867126
252.089233	471.068909
254.088013	144.598419
256.145142	52.171021
258.16217	199.085129
264.091217	48.001678
292.125427	37.535912
294.12677	57.247616
426.169373	6322.980469
426.188232	46.372364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217587
PEPMASS=372.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecabapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1
INCHI=InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)
INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217587
SCANS=6104
58.028912	1539.419922
59.016735	16.014513
65.037979	200.247879
72.045082	110.569397
77.038544	696.163879
78.03376	96.09269
79.053955	1156.147949
91.054543	825.307861
92.049026	217.535355
92.066193	25.286638
93.068176	157.021286
94.064705	464.236877
94.077278	16.765486
95.049057	198.920456
97.053864	57.77898
103.017616	147.11142
103.054298	493.33316
103.058876	80.625359
104.049744	1227.570557
104.062271	194.316696
105.035263	70.501495
105.062805	62.65416
105.070862	1708.270386
106.06517	6679.258789
106.079521	31.157763
107.049042	297.530487
107.084503	59.065807
118.041084	177.493149
118.065193	465.785797
118.583511	32.156525
119.048592	658.413208
120.044228	187.935577
120.082123	47.763599
121.06485	294.417999
122.059258	135.648178
123.044106	85.724335
130.064621	57.195202
131.049591	179.985107
132.044083	3603.197266
132.056717	134.239273
133.055603	37.830765
133.064896	719.587585
133.075409	120.667267
134.059906	2563.515381
134.072418	914.32312
135.044678	619.367493
135.074051	42.610851
135.091904	123.179657
135.101852	32.148659
136.053665	66.52729
136.075424	64.057976
137.057678	144.343109
137.095428	77.91465
138.071533	41.314243
145.076492	134.608475
146.06221	141.780884
148.051773	341.809845
148.063492	156.75647
148.075882	1251.479126
149.93985	13.481615
150.06723	3761.042969
150.088257	30.352392
151.075531	2332.259766
151.088638	84.587967
160.039001	23.499964
160.047501	72.567184
161.070999	52.610737
162.066284	38.620518
162.0793	77.002853
162.088882	115.131363
163.075821	270.216888
163.086365	13657.668945
163.101089	17.221395
163.116287	30.34334
165.069824	69.374428
165.079529	104.610161
165.090866	11103.368164
165.104935	64.048035
166.024796	12.554318
169.102509	34.796566
177.064728	147.376343
180.101624	1989.042847
182.116974	168.333954
190.084534	184.960663
191.069672	96.419113
193.065521	74.202515
195.079117	107.581863
209.097321	92.709373
224.10614	98.081581
225.090668	122.650581
235.096313	44.15654
236.100891	40.283234
236.10704	92.882774
240.108475	70.439774
240.115036	752.022827
252.103134	106.452415
263.118927	15.985929
264.103851	37.593811
266.080902	57.99921
266.114685	23.21504
268.133057	362.745209
281.105286	279.265228
295.142914	819.456848
295.149475	74.678902
296.116638	71.635666
296.128296	4742.180664
311.140869	39.639099
313.156433	862.482117
314.150848	62.72271
323.138214	74.11985
340.160706	14.083587
340.168427	143.266937
341.150024	1047.615601
354.184784	57.373817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217588
PEPMASS=394.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecabapide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1
INCHI=InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)
INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217588
SCANS=6105
185.066559	129.753342
216.062149	138.289017
394.173126	2506.54541
394.192078	101.118172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217589
PEPMASS=399.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-84760 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1
INCHI=InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2
INCHIAUX=RJMVKKVRRJUURW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217589
SCANS=6106
44.049049	28.463572
56.049675	2359.419189
56.053921	59.244488
61.010643	262.141022
70.064751	434.772095
72.042442	112.53598
73.009995	614.065552
75.026611	18.137892
84.081566	175.559448
87.025932	472.757477
88.021172	1164.154663
89.005287	413.437012
98.060181	703.808472
99.026291	134.14238
101.030067	69.89299
110.096771	351.141785
115.05188	121.554169
116.016159	354.296143
116.052628	1810.204712
116.059044	144.796982
128.061783	13.013506
144.047226	2157.061035
149.015106	948.002747
151.010193	67.731903
184.991669	3686.328613
185.001648	29.933157
186.989502	889.188599
300.002411	143.202621
301.99823	91.035904
328.011292	54.976421
328.019379	23.84996
328.031952	24769.001953
328.043549	52.189632
328.054382	66.455833
329.018555	32.051884
329.058624	27.989218
329.386169	13.782925
329.817627	17.383251
329.932068	12.003061
330.029053	6361.514648
330.984375	23.856035
399.10553	149.33075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217590
PEPMASS=608.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosamprenavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)
INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217590
SCANS=6107
71.049599	237.572464
86.096329	256.872223
91.054214	86.734734
92.050224	347.504089
96.079193	15.600271
100.111801	31.234303
108.044327	191.31105
120.08136	102.055283
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144.079041	34.944881
156.010986	1289.970703
156.019226	48.260002
156.028763	40.768677
175.084686	14.792383
189.100677	61.190952
202.157288	144.164688
241.101364	247.399597
243.099136	28.766378
245.164246	628.071167
245.175064	35.827152
246.156342	27.413456
251.084579	51.813126
261.158203	139.915405
277.092651	25.817394
282.111145	37.721745
357.163849	60.887993
396.174347	61.003155
400.173309	33.143326
418.177399	29.400372
418.183777	76.133644
440.161743	757.024841
510.206055	390.643097
511.192474	26.318289
520.13092	388.736633
528.201843	63.288441
528.211609	336.352539
528.226379	80.508987
528.244568	10.510711
608.161011	34.423901
608.177246	143.735992
608.191162	111.492485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217591
PEPMASS=586.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosamprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)
INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217591
SCANS=6108
41.039318	128.0
43.055664	139.0
44.049652	101.0
65.039909	105.0
71.049751	439.0
72.725044	50.0
75.281227	11.0
86.096039	104.0
89.679688	38.0
91.036789	92.0
92.049232	300.0
108.04451	574.0
109.093933	24.0
120.803261	13.0
129.070633	69.0
131.0858	120.0
134.093262	151.0
156.011505	872.25647
156.01828	227.743515
156.033829	21.0
156.041672	39.0
158.025543	20.0
190.08139	103.0
191.102646	106.0
202.155823	172.0
241.099167	115.0
245.164429	121.0
246.173737	158.0
262.164429	62.0
263.182648	107.0
436.74585	11.0
927.747192	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217592
PEPMASS=430.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ciforadenant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1
INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)
INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217592
SCANS=6109
144.042221	34.60614
215.091827	1683.606689
353.160583	38.257862
375.144318	538.012451
376.153381	24.18635
402.151978	28.889084
402.168915	30.053801
403.1586	44.737068
430.157837	291.725464
431.165344	72.305183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217593
PEPMASS=408.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ciforadenant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1
INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)
INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217593
SCANS=6110
39.023109	73.55497
41.038628	235.476227
43.018925	155.452896
43.054432	107.955124
51.022793	64.663284
53.037422	58.656113
65.038658	177.244843
69.0336	1302.002075
69.039398	23.919783
70.041687	134.965683
71.048927	521.225464
77.038315	1074.265991
78.034042	240.588455
79.054085	1228.992554
81.06897	180.88858
85.031502	56.263119
91.054092	104.055878
92.049461	598.179688
92.052589	20.19347
93.057541	1023.736633
93.068794	37.547283
95.0494	115.696266
104.049957	679.631409
105.044044	96.769112
105.057167	2852.114502
105.069992	36.384693
106.065231	3754.365479
106.076347	14.287128
107.072845	3949.725098
108.045517	154.983505
108.082191	84.072594
117.058678	186.094879
118.051376	139.784912
119.037544	23.830721
119.059464	201.412766
119.073288	260.971893
120.043533	172.703293
120.07589	16.368313
120.081085	611.575867
121.076889	130.957336
122.059875	3748.709717
122.067337	145.641754
123.067711	757.78894
128.047195	42.502495
130.065414	59.211723
131.073257	298.64032
132.043304	94.549919
132.080505	689.796692
134.060532	110.521629
134.071442	53.889252
134.09584	360.901794
135.067291	316.482697
142.065201	115.117264
144.056412	65.891663
144.078857	128.038025
145.050735	57.457733
146.060028	82.663521
146.069107	26.728325
146.096634	97.129059
148.076172	1467.526123
150.091858	36.252899
156.058807	65.998672
156.080292	260.193817
158.07045	50.570709
159.055893	145.30722
161.056229	55.98127
162.091446	181.337509
162.098602	45.767502
164.082352	110.258766
166.477249	18.043903
169.073059	28.60314
170.058563	43.511448
171.070023	91.056854
174.066238	136.820068
178.062225	125.649582
184.075806	293.273041
187.060654	88.325043
188.069427	1971.731567
190.087891	44.96064
192.101364	334.849121
193.109741	2433.251221
194.07309	38.843807
195.093781	104.860146
201.076904	316.425079
201.089142	22.360456
206.068619	74.561028
207.079987	319.967987
212.094284	54.361168
217.070663	77.12014
222.076035	101.041374
222.086609	26.807833
222.096054	116.701645
226.095749	18.536564
233.072098	94.607254
233.08226	49.428074
236.092682	37.566158
236.103165	22.492306
237.100876	50.232208
238.109253	110.749466
240.114243	58.260338
247.087891	63.429607
248.092651	885.891724
248.10611	16.80183
249.100922	1073.114868
250.097855	871.268921
250.116974	88.853638
252.087341	31.425505
253.094849	44.317726
264.098145	46.031414
264.125977	123.846825
265.109222	274.394196
266.09137	75.608795
267.10791	143.646118
268.10675	69.671928
268.118042	333.178345
274.107117	246.167755
275.092346	109.415451
276.084778	249.374252
277.108368	25.574482
280.120178	55.530045
283.119141	83.765694
292.092468	10.229123
292.118896	1086.011353
310.129791	555.537781
336.146606	115.690971
338.147736	95.287315
338.159088	150.731598
353.156891	50.298893
380.174103	352.930145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217594
PEPMASS=352.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217594
SCANS=6111
31.210634	16.658693
38.014965	98.795578
39.023613	343.222534
41.039135	1742.970947
42.034378	85.516876
57.057522	488.870148
57.069935	31118.816406
57.07983	385.01532
57.288799	53.019226
57.292976	32.283272
57.627384	13.756403
57.703838	13.123824
58.1651	13.122989
79.052788	92.974098
80.047562	29.893669
84.045418	68.245842
85.064186	74.68766
107.049316	823.553955
116.106461	100.335503
119.049377	81.155678
120.080658	273.305145
121.065216	48.745762
125.059715	108.632874
135.044601	420.369934
137.057602	21.415972
148.076202	156.001129
151.062012	215.601761
166.086823	2400.397949
166.097031	24.479929
232.132874	163.006836
250.143951	9502.96582
250.163254	85.265648
251.264709	10.447825
334.196106	247.154282
334.202789	879.628723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217597
PEPMASS=495.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217597
SCANS=6114
65.038925	42.699783
149.03215	642.112976
149.039352	39.692024
353.073364	52.255028
353.082031	605.413269
355.059998	56.497799
369.076721	146.745941
495.11499	237.39003
495.124603	35.181179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217598
PEPMASS=473.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217598
SCANS=6115
43.019424	77.980637
55.018047	90.764671
59.049583	98.765709
65.038673	101.747383
91.053673	86.930847
93.033188	1015.604797
98.036385	345.900208
99.055435	213.880783
127.050056	29184.154297
127.062874	169.336212
127.282669	32.654354
127.927017	23.852751
128.044083	25.665022
128.415665	24.930513
131.05011	158.670456
132.057739	349.628662
133.064667	753.481934
146.074463	61.295761
147.079193	359.59079
156.995804	269.802734
163.074158	67.978539
172.085236	50.274864
211.041733	201.121979
263.03595	129.5327
289.051331	141.027191
290.05896	30.142393
305.084076	1141.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217599
PEPMASS=521.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFI-402257 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1
INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217599
SCANS=6116
521.227722	404.759918
521.233826	62.408916
522.245911	18.186951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217600
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFI-402257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1
INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217600
SCANS=6117
43.01852	221.845581
53.039597	71.481369
55.054169	59.867344
79.054466	275.066101
81.070015	1242.123413
81.079239	47.398777
96.044563	787.691223
100.084778	62.492344
136.075958	57.343094
155.05957	31.659033
166.065109	73.483612
195.081192	37.951756
204.080902	11.585187
205.073044	64.499565
207.077698	310.039642
221.081985	73.860527
222.103867	191.460114
238.103058	45.733521
249.078262	55.396011
249.113846	440.401886
249.129089	50.162899
277.108124	300.391663
316.120148	210.657501
344.119415	34.643864
347.146179	22.086765
356.150146	11.250187
384.144897	620.890686
414.190063	118.753098
415.196625	51.493969
424.176941	368.14978
441.930725	22.300959
441.950531	18.597145
442.010071	44.897964
442.133881	20.04146
442.151672	81.976952
442.159637	29.88756
442.170074	91.993202
442.187683	30696.605469
442.20816	27.192188
442.211243	232.577118
442.220581	13.334043
442.335938	22.293228
442.812286	29.625673
443.1633	33.13303
443.401489	12.165339
443.720673	37.281235
446.712616	19.301638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217601
PEPMASS=365.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bumetanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1
INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217601
SCANS=6118
41.03907	233.5345
57.070282	257.311523
80.048965	54.501945
92.049324	93.960777
93.033882	29.293196
105.032555	43.943756
108.044861	130.354355
115.054695	145.182312
127.055084	45.038155
128.062408	149.801575
129.06955	697.514099
129.077316	58.179142
139.053925	237.150772
141.069641	250.543365
152.033783	214.562393
153.070389	20.424183
154.065033	102.907532
155.048569	29.766157
155.05835	67.928665
155.084274	42.984798
156.080597	2696.023438
156.090225	146.302704
157.064911	51.250977
165.069824	33.088753
166.063766	364.991302
167.049698	103.54631
167.077774	32.498032
168.056656	277.150208
168.081467	117.377655
169.064575	355.918427
170.094971	184.414993
171.080322	59.493927
180.083908	59.85923
181.063995	93.330383
182.060425	220.245804
183.06813	1306.815308
184.076111	3014.629883
184.087646	16.40094
193.08905	15.531372
195.045441	22.158276
195.055267	50.683613
195.066498	296.279846
196.075089	1730.290894
196.089386	13.231943
197.072891	73.399933
198.091751	367.967468
208.076172	26.106771
208.098892	52.782593
212.143585	997.229858
224.070953	74.748474
225.055115	73.122307
227.057434	129.042603
229.073944	97.334747
238.122681	431.533356
240.065842	786.039246
240.13913	1674.644165
241.05925	57.277245
241.136078	45.924522
242.081253	749.953796
248.03949	48.146202
248.105972	70.982002
256.096527	42.891834
266.114014	206.20842
283.122131	27.517946
284.128143	309.756256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217602
PEPMASS=387.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bumetanide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1
INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217602
SCANS=6119
32.428028	11.0
74.520042	11.0
147.126404	11.0
158.051224	15.0
168.909714	11.0
211.99942	11.0
345.367004	11.0
547.652527	11.0
554.628601	11.0
586.514221	11.0
747.61676	11.0
786.854004	12.0
794.131226	11.0
885.491211	11.0
886.800293	11.0
1024.88501	11.0
1238.525757	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217603
PEPMASS=364.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217603
SCANS=6120
81.031502	71.804306
278.108002	34.628071
278.115906	380.514801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217604
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217604
SCANS=6121
45.034019	152.923386
59.049084	544.198181
67.05426	57.846409
69.033386	144.66156
77.0382	755.239746
79.054329	639.992126
87.043854	451.170837
91.054092	92.742104
95.086311	19.907661
103.054619	117.908104
105.034164	39.040287
105.069954	1041.415649
105.078293	83.476593
106.040459	91.631668
106.064316	759.345703
107.049042	10531.292969
107.061493	153.186295
107.072975	9197.90332
107.079651	130.099274
107.085419	76.849258
107.709328	30.450565
108.268456	20.214958
109.065147	61.473293
119.084831	110.234627
120.079552	41.961956
121.088303	734.255371
122.09626	16448.84375
122.103859	84.016693
122.109825	227.596405
123.081818	104.589783
147.066071	34.354168
147.080063	448.762878
149.09758	28.01152
175.07605	107.676529
195.105316	98.085503
196.119965	37.691231
223.099411	54.924812
226.123489	23.582926
238.122971	138.98674
256.132874	4357.818359
256.151855	52.226776
257.12619	47.879368
258.117889	13.255379
296.164917	329.779724
296.176147	54.469036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217605
PEPMASS=506.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-778 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC
INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)
INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217605
SCANS=6122
55.019398	52.375065
58.994755	987.236511
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75.0261	75.782585
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103.930061	10.21066
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117.070488	108.783035
131.047318	214.273605
131.052017	31.030466
132.079681	97.122765
134.096085	676.850403
135.03949	38.620911
135.044388	1071.54895
143.049194	695.981934
145.06488	174.902603
145.070435	81.345955
147.044174	796.929016
149.005203	148.93541
149.042099	466.395844
149.059509	78.378593
158.062073	97.94487
161.05806	54.400997
170.03624	137.226089
172.051315	101.18885
173.059311	2631.14209
174.067276	2880.359619
175.039337	478.598938
177.037231	675.002625
177.051987	34.637058
179.015579	131.302078
185.057983	80.43663
188.047333	1201.464966
189.054047	1211.881836
201.053055	170.106293
203.067551	140.779236
207.047089	4549.313477
208.015442	32.176357
209.040253	150.539581
214.025421	111.545753
214.062805	69.047302
216.078308	4623.182129
217.036118	44.226879
219.047821	25.346041
229.045517	50.942818
230.049057	35.17659
230.093597	38.007595
235.041946	1525.17627
235.080765	36.349113
236.053009	49.827351
242.098358	70.228333
244.109375	1644.914673
263.066071	50.508553
263.073425	348.894714
270.125977	252.169739
340.101776	126.838219
368.095642	160.604446
450.113373	47.113239
478.146973	42.311977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217606
PEPMASS=311.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILOPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2
INCHI=InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3
INCHIAUX=GNCHTURXQMPGMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217606
SCANS=6123
21.228971	96.0
24.458565	124.0
32.065182	118.0
38.015518	77.0
42.034672	332.0
53.038513	92.0
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91.05394	2343.0
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144.092941	207.0
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204.142105	100.0
221.081024	69.0
311.213074	1404.569824
311.222137	197.123489
312.832001	28.0
1012.331116	118.0
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1194.841675	126.0
1287.5979	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217607
PEPMASS=424.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL129877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1
INCHI=InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28)
INCHIAUX=LOLMVTRGQZKBHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217607
SCANS=6124
41.039036	89.89225
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44.049976	1168.815186
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55.021355	68.422791
70.065132	3664.507812
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102.033722	372.352814
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107.049416	41.622536
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120.045288	75.091949
127.051926	81.68779
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130.03923	373.728455
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135.079605	47.916058
144.045029	37.845413
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338.150604	727.07312
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406.1716	154.160324
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424.170258	374.235779
424.18692	25034.095703
424.207184	221.334274
424.568634	38.889946
426.044312	22.491224
426.238647	22.042263
426.473663	10.822757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217608
PEPMASS=553.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gilteritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1
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INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217608
SCANS=6125
55.054192	542.954224
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370.210754	222.280609
382.188263	432.179352
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436.233673	3351.108643
453.238922	92.842522
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453.311005	60.825527
507.325684	131.059311
518.326782	71.234131
536.338196	540.468628
553.35791	798.210938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217609
PEPMASS=357.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-69593 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1
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INCHIAUX=PGZRDDYTKFZSFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217609
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286.200073	115.826202
286.210175	26.758032
286.228607	20.058641
286.287323	19.04417
357.250336	88.05761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217610
PEPMASS=330.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UFIPRAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2
INCHI=InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=XURCIPRUUASYLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217610
SCANS=6127
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77.03849	10579.518555
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94.04055	1537.60791
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95.084946	87.970917
103.054024	389.157013
105.045067	493.323273
105.049919	62.055737
106.053055	831.160706
106.064262	623.507874
108.080444	1538.47644
110.072166	77.169037
116.049774	92.886032
117.05674	364.400574
118.064476	1191.108032
119.072784	279.422302
120.043678	76.978256
120.080635	17735.539062
120.087929	198.125565
120.092262	112.347389
122.060081	219.261108
122.096138	1464.598755
122.116333	24.105536
133.051315	92.299156
134.047211	3332.046631
134.060959	347.870575
135.084259	35.18969
136.01738	51.74931
136.075577	8157.513184
137.029678	108.888954
138.090393	342.22757
148.063309	301.353424
148.076004	742.084106
149.070801	9953.944336
149.079819	76.306999
150.040314	133.421265
150.064835	51.111012
150.09108	11145.645508
150.102493	126.117058
151.085999	43.049477
151.107697	114.449539
154.086578	103.943443
161.072464	100.465538
165.011032	86.304382
166.018082	82.396004
166.031967	2755.480957
168.104462	81.452522
180.034851	214.497192
180.047653	173.370056
181.044113	534.303955
182.063492	18185.228516
182.079285	165.913116
184.058929	443.244324
252.114075	85.232887
254.130783	73.878433
267.136475	84.637619
280.109985	60.276649
281.119385	261.837952
282.124847	640.871155
296.136932	183.766159
297.147034	2352.404785
298.102661	197.686829
300.080322	72.622818
330.128113	842.401367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217611
PEPMASS=410.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cerlapirdine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOc1cc2c(S(=O)(=O)c3cccc4ccccc34)[nH]nc2cc1
INCHI=InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
INCHIAUX=NXQGEDVQXVTCDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217611
SCANS=6128
30.13213	134.015518
42.034756	490.964539
44.049709	1241.165039
46.064777	123.735756
56.049873	608.907959
58.054634	57.954212
58.065105	33175.433594
58.074757	586.710205
58.285801	16.491589
58.495571	17.062639
58.587967	20.461082
58.693138	16.914419
59.037186	29.149881
59.06258	64.91851
70.065231	161.95784
71.072716	1716.367065
78.042374	103.830009
84.081474	674.717285
86.09626	11791.446289
86.102928	137.539902
86.108009	79.5979
91.054245	749.665649
92.048981	161.981583
93.057755	404.264709
103.055351	323.466858
104.048668	299.932068
105.044701	146.734528
106.048767	43.75568
106.06501	73.078163
116.048164	268.380981
117.042877	366.405762
118.052574	428.986694
118.065117	2738.172852
118.070503	174.873306
118.078613	99.94754
119.048866	80.547737
127.054573	631.380249
128.049057	5249.430664
128.062195	1320.111938
129.044357	104.002274
130.065002	220.762527
133.039688	74.843178
135.025711	92.244652
143.049133	87.400131
143.06015	369.610443
145.038757	180.816071
145.075378	6027.958496
146.046906	424.145691
146.059906	662.724854
146.068726	106.370491
149.015366	98.428764
155.061325	560.146851
156.044281	277.904907
158.04776	788.760315
161.070343	540.475586
173.070877	8605.181641
177.011154	215.981079
179.027176	101.056763
181.005905	122.83609
189.066132	1292.845825
190.021484	170.812744
190.058807	107.9468
191.016037	64.309387
195.020569	182.29422
219.022446	1268.586914
237.031204	301.13205
245.106308	146.57547
258.077728	76.405853
273.104187	191.034119
319.054779	135.208984
337.063843	523.144409
365.094727	400.102478
410.153168	13460.019531
410.174927	102.121048
412.82785	13.730557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217612
PEPMASS=314.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunitrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
INCHIAUX=PPTYJKAXVCCBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217612
SCANS=6129
53.038513	25.722889
58.028187	159.968887
65.037682	49.139122
74.63414	30.339407
77.038101	34.45232
78.046455	64.399269
79.041763	28.083847
89.037666	145.856186
90.045937	353.144806
104.04953	345.945007
106.065575	90.125259
109.044739	421.351807
116.050285	122.194962
118.064308	753.450134
119.060867	31.714752
119.07251	798.374207
122.039223	88.71582
123.024712	46.82
129.043808	49.464779
131.060379	23.202204
132.043213	56.690971
133.044693	42.895348
133.054306	21.952225
134.037994	64.687096
134.057938	54.530422
137.096115	14.979368
143.06073	188.379883
145.050827	16.282223
147.06749	355.834106
157.038925	27.903028
163.056046	34.142471
164.06073	56.965599
165.066833	418.56604
170.052231	376.595123
174.057556	150.021042
179.071991	70.995857
183.05925	554.117859
184.067596	75.250267
190.064575	126.382095
191.044968	126.830406
192.07901	160.30661
193.062973	28.120846
196.067978	42.85891
197.062668	430.396027
198.061234	44.077923
204.079269	44.014347
205.076065	220.557129
207.090118	19.928045
210.07222	430.002533
211.067657	87.495415
211.078812	966.529968
214.069427	18.181581
216.058853	13.179493
219.090576	237.827408
221.104904	142.631775
221.110931	131.768906
222.071548	50.980865
223.073212	50.581062
224.074234	182.074524
227.098495	244.455582
228.078918	22.859552
228.085266	241.329422
228.09729	26.300737
238.092957	54.071659
239.098267	1242.742554
239.107895	53.39394
239.122192	39.493023
240.063019	16.802988
240.070496	201.445663
255.091812	154.382141
256.124023	39.301968
257.071381	321.297791
267.092255	296.147003
268.100525	12733.725586
268.120667	72.914879
268.425812	24.510078
269.093231	89.141251
270.064453	202.665344
283.085358	104.859138
285.088013	70.362595
286.099182	968.639404
314.093201	7367.060059
314.115997	136.132431
314.136169	15.183987
315.336365	22.774349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217613
PEPMASS=469.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rofleponide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C25H34F2O6/c1-4-5-21-32-20-10-14-15-9-17(26)16-8-13(29)6-7-22(16,2)24(15,27)18(30)11-23(14,3)25(20,33-21)19(31)12-28/h8,14-15,17-18,20-21,28,30H,4-7,9-12H2,1-3H3
INCHIAUX=IXTCZMJQGGONPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217613
SCANS=6130
43.017742	43.553108
55.017372	254.428619
67.053902	89.664337
69.032478	213.970978
71.049774	115.783836
77.03936	213.141693
79.053902	66.225578
81.034996	120.949249
81.069077	217.605682
83.048698	96.36216
91.052528	138.03598
93.069962	390.745453
95.048622	154.99614
95.084297	63.417164
97.06456	205.115005
101.023621	55.937614
101.039841	248.085922
103.055412	70.523827
105.070068	259.964417
107.085609	200.705551
109.044868	101.240654
113.075317	49.01162
119.085884	321.619751
121.064461	355.805756
123.06015	122.127914
123.082321	127.205826
127.05439	20.057852
129.067612	37.296864
131.084534	296.922791
131.101959	88.239143
133.062408	73.136436
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139.054169	103.829483
141.072037	186.735489
143.08638	575.396057
145.100723	55.123169
147.080978	208.318253
149.097168	92.291595
151.09227	57.727077
155.086029	345.738495
157.098465	39.721642
159.081207	169.028717
159.116074	62.894512
161.073517	53.344345
161.094833	223.694214
167.086182	117.885605
170.104156	60.007057
173.096756	118.117126
175.076187	117.083702
179.086212	96.123543
183.08049	42.705189
183.115829	122.461311
185.095901	51.612988
187.111572	62.880173
191.125092	71.608421
192.092621	21.030691
199.092575	473.235046
203.085999	50.422634
207.081284	94.302208
207.115341	31.789865
209.133072	48.006393
213.131882	103.331841
215.122116	39.676216
217.096466	36.077976
219.118591	139.885239
222.134705	49.728848
225.087677	68.62925
229.104156	69.332573
232.124329	25.122383
233.096191	49.735027
233.133743	73.43943
235.149307	56.411648
237.127762	135.061996
241.122864	55.298435
241.159012	42.523296
243.118744	38.474846
245.133179	294.310181
249.13028	61.963062
251.123917	60.885056
254.142487	44.206409
257.13385	128.385513
259.14856	166.644745
261.130981	196.515884
263.142212	223.109055
268.143188	88.810722
272.151794	64.807632
275.141296	87.002289
277.157715	62.295582
279.138214	81.327057
281.155365	67.899658
295.151337	95.696335
299.142059	123.597305
301.160217	124.439438
304.141724	90.393456
311.143188	55.62709
315.137207	73.712921
315.139099	25.673176
321.148041	92.569069
321.167725	27.460154
331.170746	75.599258
351.178009	48.514412
379.171295	20.681492
449.233093	65.386803
469.239899	1475.641235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217614
PEPMASS=332.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6NBE5XL6CN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1
INCHI=InChI=1S/C21H30ClN/c22-21-17-18(9-8-16-23-14-6-1-2-7-15-23)12-13-20(21)19-10-4-3-5-11-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2
INCHIAUX=SSWKIOQXEOLZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217614
SCANS=6131
38.015518	308.669128
39.022762	1811.180786
41.038525	1390.840942
44.048813	118.241974
55.023251	136.955093
55.05444	76459.109375
55.063442	1529.177246
55.269909	266.868073
55.274422	250.550018
55.533295	12.484877
81.068947	146.379471
83.085213	33334.511719
83.095444	161.173279
83.099663	77.807442
98.096626	2331.98584
100.111465	317.367615
115.054199	8836.895508
116.061852	14715.1875
116.071762	279.882721
125.014175	260.563751
128.061905	98.788269
130.078369	191.380402
143.059921	736.659119
149.014404	624.328247
151.030884	35219.089844
151.046082	120.511642
153.027893	2556.300049
163.030502	244.543518
165.046585	375.167542
332.213318	321.458344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217615
PEPMASS=429.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-O-Octadecylascorbic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCOC1=C(O)C(C(O)CO)OC1=O
INCHI=InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23-21(27)22(20(26)19-25)30-24(23)28/h20,22,25-27H,2-19H2,1H3
INCHIAUX=OIRQROBVKNWIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217615
SCANS=6132
55.053852	29.43853
57.065907	16.482731
83.086182	36.490372
95.085869	55.862621
429.318329	744.122986
429.340912	22.544817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217616
PEPMASS=529.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1197958-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)ccc(N2CCC(N(C)C)CC2)c1
INCHI=InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217616
SCANS=6133
77.015244	503.815857
95.02475	107.650391
136.030914	318.153748
145.088989	82.115677
146.058777	76.469917
152.060806	113.740181
154.04213	326.811127
170.072113	394.986206
172.099701	86.604912
173.08223	96.623734
179.036118	123.57666
185.08226	129.334991
187.097549	83.77301
188.10675	162.425354
194.074707	166.78035
198.101624	70.308907
253.139572	43.110374
255.048386	81.099609
256.051178	134.085007
261.089203	116.078499
297.063751	73.236961
297.069519	398.787659
388.129913	104.046608
394.144012	78.592949
406.145325	274.480316
408.155212	121.039658
415.10553	62.727528
416.158508	43.87471
416.163696	88.72718
416.169769	55.254387
417.170105	285.7258
420.15921	95.335846
424.11145	156.125626
430.11908	491.547028
432.121155	203.090027
434.17514	438.890686
448.189728	541.979187
452.143494	1440.994507
454.138123	385.838898
456.135498	2935.304443
456.158203	136.025101
470.147644	102.653122
484.167175	16376.208984
484.192261	269.559937
485.067963	39.763477
485.567627	71.853676
486.001709	26.560789
486.087524	29.635706
486.186157	153.847015
486.493011	61.884415
494.239563	54.391319
494.254913	100.42112
495.255219	183.508698
529.22583	6727.48291
529.256104	95.900406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217617
PEPMASS=385.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosphenytoin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
INCHI=InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
INCHIAUX=XWLUWCNOOVRFPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217617
SCANS=6134
56.014282	72.212891
91.054527	1824.256226
105.033287	125.278252
120.965385	260.684937
194.097031	213.097763
208.075623	151.224594
237.104065	106.788132
275.082062	144.38504
305.083069	52.729885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217618
PEPMASS=448.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217618
SCANS=6135
62.57259	11.0
84.982323	11.0
146.303406	11.0
233.069824	14.0
262.873566	12.0
311.128693	11.0
444.949829	11.0
448.154907	1070.0
508.960205	11.0
797.446655	11.0
986.576599	11.0
1050.833984	11.0
1179.79126	11.0
1224.266724	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217619
PEPMASS=426.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217619
SCANS=6136
55.053265	80.364601
67.055229	87.224373
84.080231	518.186279
92.049583	181.188599
96.080383	77.419319
98.095848	362.873444
119.059944	9709.646484
119.071388	204.272751
124.111137	106.871834
133.075851	210.966614
134.047623	476.266602
147.044113	266.109436
147.054749	36610.058594
147.069855	205.47438
147.407318	26.293524
148.602188	32.573399
160.065643	86.298378
171.051208	81.842827
175.086136	35663.226562
175.1026	228.299606
176.876923	10.975953
207.030243	109.611931
235.063553	642.46698
235.069031	33.685627
237.061646	49.130787
252.08989	612.48584
254.090561	126.750481
256.143982	248.49585
258.157501	462.480042
292.121979	56.954273
294.114258	31.985933
426.169495	7143.776367
426.19873	129.164749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217620
PEPMASS=372.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ecabapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(NCC(=O)NCCc2cc(OC)c(OC)cc2)ccc1
INCHI=InChI=1S/C20H25N3O4/c1-21-20(25)15-5-4-6-16(12-15)23-13-19(24)22-10-9-14-7-8-17(26-2)18(11-14)27-3/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,21,25)(H,22,24)
INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217620
SCANS=6137
42.033886	75.71981
57.032005	92.791702
58.02903	1668.623657
65.038109	108.07502
72.044006	87.44973
75.022621	77.498627
77.03862	818.626892
78.033623	106.7658
79.054665	1262.413818
81.070671	43.309357
91.053764	673.162354
92.062088	37.049503
93.033623	60.052795
93.072624	150.840622
94.064316	448.39212
103.053627	337.074005
104.04937	1619.212524
105.069572	1343.691162
106.014481	48.151909
106.064735	7862.256348
106.073181	137.302902
106.080154	70.527222
106.141396	19.322218
107.050629	534.85022
111.046638	37.032108
113.061523	104.55204
117.056808	93.898979
118.041382	286.513062
118.064697	904.345886
119.048912	543.335205
119.086578	44.515976
120.044258	530.438904
120.080368	275.123718
121.064972	417.940308
122.059158	118.777504
131.060608	87.986633
132.044357	4373.104004
132.053726	53.543961
132.078476	72.90303
133.064743	1128.783203
134.059753	2799.501709
134.071884	1316.500977
134.082947	29.876501
135.044327	472.181305
135.07312	94.943192
135.091766	166.105057
145.074966	115.118134
146.060349	379.033752
148.052216	284.059875
148.07579	1503.3927
149.13446	59.131115
150.067535	3377.135498
160.038666	177.239304
163.074753	400.649261
163.086273	15579.170898
163.10083	251.469635
165.069122	58.554821
165.090561	12494.355469
165.101822	48.356915
165.107574	76.424652
165.973358	17.189894
166.084076	218.712662
177.066559	278.678436
178.092621	45.505829
179.085129	131.44458
180.102005	2145.844971
180.114227	30.050549
182.117859	211.932693
190.083984	87.937943
193.088531	90.537537
208.098633	101.637352
225.092148	73.011574
225.111282	81.035675
236.107956	144.799759
237.114624	464.340759
237.12999	80.347267
240.113892	791.901245
252.101822	64.038498
253.108932	198.025589
268.133453	583.478699
281.104279	141.532181
295.14389	1045.449829
296.127716	5993.883789
297.097198	22.309244
313.154236	933.296448
313.159882	14.348493
323.139191	123.560844
340.164062	113.431435
341.144714	426.855164
341.150848	705.51062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217621
PEPMASS=399.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-84760 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCc2cc(Cl)c(Cl)cc21)N1CCSCC1CN1CCCC1
INCHI=InChI=1S/C19H24Cl2N2OS/c20-17-9-13-3-4-15(16(13)10-18(17)21)19(24)23-7-8-25-12-14(23)11-22-5-1-2-6-22/h9-10,14-15H,1-8,11-12H2
INCHIAUX=RJMVKKVRRJUURW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217621
SCANS=6138
39.022236	73.360138
44.979523	256.516968
56.049473	2618.860596
56.056309	50.691097
58.994682	86.87545
61.01075	417.688141
70.065544	246.466537
72.045067	134.376236
72.081245	61.609558
73.010696	394.687317
84.044342	180.054398
85.010468	19.806566
86.004227	43.113697
87.026802	654.298645
88.021355	1356.711792
89.005638	332.636597
98.060127	784.853394
99.026352	481.609406
107.084862	34.917568
109.064629	19.012594
110.096283	638.503052
111.043106	43.762539
115.04512	84.690231
115.053375	291.482697
116.016205	286.060669
116.05265	2268.597656
116.058365	18.480886
118.01181	38.209648
144.047333	2323.226318
149.015945	698.41449
150.022858	1659.853638
151.013504	162.70607
184.991882	3599.402832
186.98909	1142.94165
189.122849	34.224823
269.991058	55.853271
292.054626	17.833889
299.999176	171.732941
302.001892	47.251152
327.709015	14.966866
327.823853	22.037777
328.032257	25516.556641
328.045471	65.160072
328.054474	85.745346
328.059326	10.560518
328.860718	10.211378
329.050629	139.802185
329.0784	32.048286
329.148468	10.786672
329.886871	10.272549
330.029602	8689.957031
330.059479	11.470909
330.852905	17.894474
399.100128	158.832657
399.106232	55.885712
401.103638	149.632599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217622
PEPMASS=586.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosamprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)
INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217622
SCANS=6139
41.039745	39.609917
43.054455	291.324219
44.049473	96.63913
57.043526	24.05468
57.069881	143.366638
61.040295	29.827383
65.038864	139.694794
65.043129	47.782734
71.049194	1463.026855
71.058479	48.581543
72.080048	59.225819
74.096535	80.948982
80.047531	48.195755
80.962288	13.921849
84.081131	132.095688
86.024979	26.703657
86.096252	1037.136597
86.10154	73.713333
87.092537	24.937056
91.054016	376.163879
92.049324	5432.179199
92.060677	50.943512
97.038795	71.42646
98.095436	146.484299
98.982376	41.950047
100.111603	79.293266
105.069672	162.730103
107.996475	31.218185
108.044273	4715.469727
109.040657	29.961056
109.999092	26.094707
113.107559	50.32766
115.050774	42.660564
117.070084	16.699457
120.080315	740.991211
127.123314	12.235456
128.048782	48.799343
129.069641	1489.695312
131.076416	54.403107
131.085739	363.557373
134.097168	60.718037
139.075317	11.164051
140.015213	75.322929
142.087738	23.283382
144.081467	77.349014
146.059525	214.541901
146.096359	346.675629
153.10051	18.877928
155.999115	29.705521
156.011063	9149.991211
156.024933	117.609482
156.030411	54.854572
156.723328	10.684864
156.841278	11.656241
158.006775	224.56546
166.064392	12.209702
172.076416	129.013733
189.103409	884.932983
190.083755	14.72989
200.14241	77.136848
202.159256	545.496155
217.170029	73.008766
229.097183	52.209026
231.098251	27.826536
234.111801	90.622421
241.098999	504.296814
242.098358	20.536905
243.14772	10.474732
245.164871	2381.103027
245.173599	56.312248
246.159286	10.460381
255.114136	56.912548
261.159088	752.133179
261.166626	78.249268
262.155396	35.554317
275.082397	20.210289
325.122284	30.753084
325.131012	56.542957
357.164886	146.676544
374.189575	83.853691
400.167053	68.230675
418.176147	79.679214
418.18042	431.542358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217623
PEPMASS=608.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosamprenavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H36N3O9PS/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32)
INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217623
SCANS=6140
26.83535	11.0
75.837242	11.0
92.353165	65.0
95.082314	72.0
108.043724	247.0
125.096428	126.0
131.084579	107.0
140.898254	11.0
141.103409	83.0
146.097076	219.0
151.118286	131.0
156.011597	591.047974
156.018036	234.952011
172.072906	108.0
174.888351	11.0
193.084793	83.0
241.098373	81.0
245.166077	89.0
252.125107	88.0
256.095856	74.0
261.162262	263.0
264.138123	36.0
282.107758	99.0
296.116241	87.0
307.124664	97.0
350.089874	88.0
357.161621	214.0
357.989044	28.0
396.17337	33.0
418.175415	98.0
422.148132	106.0
440.162262	263.0
442.173157	125.0
510.205597	222.0
522.140442	24.0
528.212402	34.0
529.230835	98.0
608.135864	76.0
608.186218	78.0
741.720398	11.0
805.806641	11.0
1137.600464	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217624
PEPMASS=408.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ciforadenant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1
INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)
INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217624
SCANS=6141
39.023411	46.917465
41.039188	201.879593
42.034065	38.760365
43.017574	117.538445
43.054535	265.856232
65.038727	210.453598
69.033226	1539.339111
69.042839	80.115746
71.048889	561.973267
77.038651	1143.04126
78.034081	257.902527
79.054108	1231.500488
81.07074	52.448006
85.029617	79.048912
91.041046	50.67078
91.05481	136.481064
92.049217	599.72522
93.057457	1076.84375
94.065002	696.612061
95.049713	91.716705
98.060226	47.07251
103.053024	42.737484
104.036171	50.311447
104.049171	683.654297
104.061768	59.736649
105.057129	3493.523193
105.073944	48.203632
106.064705	3741.57666
106.078735	90.753098
108.044121	191.788589
108.081688	41.822689
109.085655	67.344643
110.059784	118.482498
117.0578	133.30423
117.068138	43.719402
118.051414	58.75116
118.058685	88.732513
118.064865	284.9534
119.060188	203.812271
120.041733	78.77037
120.080711	635.173767
121.075485	77.056015
121.088181	239.658463
122.059837	3306.54126
122.067818	177.277695
124.075134	471.080994
130.065292	68.165253
131.060959	98.573044
131.073044	240.791672
132.043854	145.786926
132.056091	67.50502
132.08075	495.873077
133.061874	119.048836
134.09639	368.912292
135.055191	154.820862
135.066467	141.203842
136.07692	156.434982
142.063583	105.548996
143.074127	108.309631
144.055237	47.529095
145.050552	128.026459
146.069382	70.022072
146.09552	95.973328
148.075775	1386.437134
150.091141	163.722794
154.064529	85.851715
156.080322	101.445251
157.078308	40.912083
157.090088	249.274384
159.065826	164.347336
160.052582	76.733803
162.091278	208.80162
163.063873	45.272961
163.074448	43.544933
163.100845	50.163303
171.065399	124.364647
172.050064	60.454605
173.081161	68.80368
174.067291	72.159943
175.076065	119.452072
180.064133	39.520695
180.069122	57.538719
183.091858	72.420631
184.076172	239.73053
186.06543	42.566673
187.061691	315.771851
188.069397	1882.802124
188.078583	55.975304
189.067749	119.75798
190.060974	28.794127
190.082977	85.033775
192.101822	245.155243
193.109619	2081.041748
193.120956	40.436058
195.087753	41.654278
196.087448	69.759972
201.076126	192.8116
205.073868	33.838806
207.079712	174.99614
207.090225	55.84148
207.111099	41.526539
210.079758	72.796585
211.093018	53.281384
215.093964	64.577583
217.072235	238.845322
221.08429	67.125786
223.087173	192.583664
225.101654	102.706055
227.091415	63.625599
231.068436	40.758701
233.073456	60.696068
233.080933	90.870407
237.098969	70.333244
237.112732	46.743473
238.110062	204.697998
241.107513	56.581539
247.094803	118.528084
248.081543	107.820183
248.093369	837.431152
249.100159	885.687805
250.097839	492.662048
251.112396	57.530941
253.096985	43.563267
263.11557	95.46035
264.124634	518.578796
265.107544	173.368118
265.113129	89.075279
265.121307	42.576752
266.095184	49.352871
268.105316	60.350204
268.120453	411.748047
274.108521	397.320862
275.092072	221.921982
276.082458	44.287296
276.102478	63.481468
277.090271	55.999928
277.108124	66.54348
280.1203	98.887833
282.131165	48.76762
283.114868	91.204346
291.111359	91.19014
292.118683	1308.369629
292.133942	59.497086
295.141754	116.074928
309.122742	65.75605
310.125854	384.51062
310.131927	264.929321
336.146118	65.860565
338.163544	137.45546
380.1716	275.723083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217625
PEPMASS=430.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ciforadenant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c3nnn(Cc4nc(COC5CCOC5)ccc4)c3nc(N)n2)o1
INCHI=InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)
INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217625
SCANS=6142
43.018772	39.625259
71.050667	16.582678
131.061203	23.64995
144.040741	31.911873
215.091827	1054.52832
215.103104	37.736038
375.144897	346.831909
376.152557	23.490501
402.152008	16.605597
402.158722	27.272137
403.15387	29.709282
430.14798	24.490828
430.161682	227.881821
431.152313	31.08672
431.162079	11.220535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217626
PEPMASS=352.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217626
SCANS=6143
29.821003	37.755066
38.01693	38.652122
39.020969	26.737514
39.023495	271.837921
41.038597	659.590454
41.041344	44.537064
42.034252	46.554241
42.694893	17.584055
56.05043	40.097172
57.037167	43.619225
57.057499	223.429749
57.06324	54.43187
57.069969	18290.15625
57.075787	39.141914
57.07859	108.628227
57.523983	19.175585
69.070442	17.921705
77.037354	26.190071
79.054855	45.484493
91.054268	27.60305
107.049538	484.989899
109.028961	62.14328
119.049858	22.319515
120.080933	229.366104
123.045448	23.179008
133.051834	53.346386
135.04451	228.105484
137.05928	78.158188
148.07579	169.465195
151.061798	162.769028
151.06752	64.977791
166.085358	1279.971924
232.135361	46.152206
250.143661	5684.534668
250.16008	12.526484
250.170853	21.496117
251.13266	35.775227
251.157745	16.186001
251.990051	10.373837
252.144836	22.973438
334.19986	540.952271
334.204529	26.168909
334.211273	11.300017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217627
PEPMASS=334.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217627
SCANS=6144
38.997906	11.0
62.373966	11.0
112.928398	12.0
121.344673	11.0
142.101425	11.0
145.445984	11.0
189.634659	11.0
477.982056	20.0
727.51947	11.0
781.436829	11.0
797.499878	11.0
819.273315	11.0
968.779663	11.0
991.713806	11.0
1031.979614	11.0
1095.262695	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217628
PEPMASS=372.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEFLOXATONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1
INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217628
SCANS=6145
43.018585	54.274502
61.010376	123.172913
120.9972	231.306137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217629
PEPMASS=495.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217629
SCANS=6146
109.072006	25.669792
123.079788	20.264023
127.049866	208.223267
149.031525	537.872192
212.07988	52.954704
286.032806	40.350571
353.082611	572.887329
355.063019	36.988708
369.083649	34.770802
370.08136	61.516956
370.086487	80.197906
495.11969	170.985657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217630
PEPMASS=473.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217630
SCANS=6147
43.017742	148.082199
53.038513	51.25069
59.049202	183.367844
65.038857	206.249069
71.05986	120.504532
77.039238	44.82608
91.053688	29.677698
93.033035	598.853333
93.069977	40.637386
98.036865	608.743042
111.044632	63.64204
117.069832	102.106247
120.055717	32.803764
121.038635	51.689739
127.041512	57.310959
127.05011	32517.882812
127.057365	71.102989
127.064354	237.940475
127.904564	26.565563
128.044952	192.210327
131.049911	176.823029
132.057663	228.201767
133.069763	60.886398
146.072495	109.846474
147.080231	149.059555
148.087555	314.9888
148.094971	19.837082
156.994659	285.810944
163.075012	65.621292
175.086456	81.28672
195.010101	107.677231
195.01828	41.41156
211.03743	98.455391
212.045258	65.336632
263.037079	318.174225
277.051575	134.887177
278.057281	29.105268
289.046509	55.470005
289.053101	191.803574
305.083618	1362.332642
306.082916	70.564476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217631
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFI-402257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1
INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217631
SCANS=6148
39.023411	63.415371
43.018265	243.668976
77.038124	98.082985
79.053345	196.587952
81.069695	1323.009888
96.04393	845.032104
96.049889	28.372622
99.079277	24.325542
120.057991	63.697361
140.047775	87.070724
157.074814	61.688591
160.053024	21.481804
167.059799	127.651169
167.072006	45.982029
171.07843	88.402039
194.070312	31.871416
204.081512	60.671623
221.085083	18.482273
222.101791	149.786987
226.060333	51.168186
249.113098	384.724152
277.108337	297.610138
316.118439	210.374161
343.107971	66.558907
344.114075	64.939774
384.143829	409.338928
384.153687	67.239014
396.178558	41.699772
414.18869	56.719196
414.193817	144.919464
424.175659	262.967896
442.149506	46.538418
442.170288	99.614334
442.187561	25301.492188
442.210999	92.423859
442.218964	30.898222
442.282257	15.241492
443.166779	29.228477
443.20874	16.951443
443.420868	35.783722
443.497742	27.947424
443.627808	30.074295
443.718658	20.947489
444.188934	156.981766
444.541565	21.133394
445.042603	13.236285
499.24173	36.143703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217632
PEPMASS=521.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFI-402257 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1
INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217632
SCANS=6149
521.22583	253.39003
521.231873	185.466904
521.259155	32.621803
522.226562	16.537531
523.249939	32.126362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217633
PEPMASS=365.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bumetanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1
INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217633
SCANS=6150
39.023815	102.776543
41.038857	191.432419
43.017742	45.753658
57.069862	276.249878
80.048386	86.809875
91.054131	210.328079
108.043503	170.099274
115.054504	274.261108
124.036636	51.425133
128.061096	385.525909
139.054611	394.477936
140.048721	66.731094
141.069931	394.472046
143.084091	20.979162
152.034454	311.897217
152.061218	75.234459
154.065002	310.880371
156.080246	3578.620605
157.063599	62.888462
157.074768	37.331615
166.064774	597.708679
167.046814	45.748623
168.055603	340.14447
168.077209	114.697662
170.095718	198.836899
182.059647	229.892014
183.067963	1600.923828
184.075806	2905.883789
184.094925	30.120342
194.071823	20.281958
195.067337	182.302826
196.075668	1764.315674
197.057388	72.905121
198.090073	437.877808
210.055283	220.378281
212.068634	55.895245
212.143051	1001.920044
225.054688	88.984352
227.059113	148.033844
230.079865	60.343063
238.120453	263.095764
238.12471	342.429108
240.065018	566.233459
240.074326	24.761932
240.137894	1780.051514
240.153076	65.388863
242.082474	871.101624
243.090927	51.151886
248.040695	35.633873
255.089447	56.454922
256.132812	46.111683
266.118286	435.142426
283.121307	173.731583
284.127472	358.110199
292.026917	133.195969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217635
PEPMASS=342.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217635
SCANS=6152
22.297157	26.0
23.608555	11.0
53.047665	124.0
59.049339	487.0
69.033897	94.0
77.038277	313.0
79.054764	246.0
81.057236	134.0
81.06855	105.0
87.041931	34.0
90.322304	11.0
91.053688	219.0
105.070747	431.843903
105.074745	350.312347
106.065521	669.0
106.925041	114.0
107.048706	4967.336914
107.072571	4706.04541
107.079834	246.954468
107.637604	12.0
107.836494	25.0
108.303452	37.0
108.565132	27.0
109.210861	26.0
121.087379	238.0
122.096245	5045.912109
122.11058	81.0
122.546593	32.0
123.079201	94.0
133.077316	121.0
134.095688	101.0
147.081177	114.0
147.962738	29.0
148.02388	37.0
162.487885	11.0
201.012527	11.0
226.123291	117.0
238.120193	78.0
256.123505	114.0
256.133667	2450.0
256.158691	12.0
256.928467	27.0
257.011566	25.0
257.141754	130.774796
257.502777	12.0
258.552307	14.0
262.608795	11.0
296.164886	133.0
297.550385	13.0
310.287079	11.0
314.773956	11.0
423.249268	11.0
585.829895	11.0
820.874512	11.0
861.81781	11.0
955.062439	11.0
1071.112915	11.0
1272.835205	11.0
1288.527954	11.0
1294.533569	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217636
PEPMASS=528.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-778 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC
INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)
INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217636
SCANS=6153
83.084747	50.931915
97.065926	53.341278
217.078735	31.422207
454.043976	47.727493
494.135895	81.940643
500.091431	502.104156
528.122742	4094.082764
528.159058	61.015316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217637
PEPMASS=506.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-778 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC
INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)
INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217637
SCANS=6154
58.994858	1618.1521
61.010742	217.769638
89.04129	222.044785
101.058884	39.450562
103.055748	111.288315
106.040184	26.103685
106.056786	133.464554
106.064659	22525.609375
106.078178	167.270111
107.045837	53.267498
107.556602	10.464415
115.053581	567.118286
117.035851	76.156982
117.069832	177.952133
131.048416	154.328583
134.096786	948.624695
135.043945	1405.370972
143.049225	1590.502686
144.060333	122.455353
145.027679	86.212372
145.063965	469.24176
147.043564	1012.5979
149.004135	222.276611
149.041794	805.15271
149.059219	261.696381
158.061447	128.087189
161.062119	109.92128
163.074463	90.088295
170.037354	192.868866
173.059296	3596.320312
174.066895	4580.092285
175.038559	864.698792
175.424637	22.252354
176.049561	131.118195
177.037155	1088.461182
179.015015	131.916397
188.046936	1571.946655
189.054108	1853.015137
191.016037	133.272034
196.053299	87.980927
197.054337	70.169067
198.030457	110.344696
201.053528	117.842216
203.061905	55.505074
203.070206	384.484009
207.047012	7297.874512
207.058182	91.02298
209.043457	250.140305
214.061996	118.221649
216.078751	7395.91748
216.097153	74.359955
217.031754	146.553879
217.283066	55.451923
226.064255	43.775383
229.04921	171.240112
230.092682	78.114792
231.104507	100.742836
235.042557	2321.555908
235.05397	121.032394
240.043564	56.34576
242.054764	77.47995
242.094849	199.895432
244.109436	3766.181152
244.119614	78.600395
245.024948	82.952293
252.104202	82.084206
263.03717	98.315506
263.074402	209.790207
270.124695	210.955688
270.133179	66.391014
334.076324	48.078556
340.097198	21.608904
340.101593	189.070312
362.08017	32.340073
362.11261	62.999352
368.094666	119.329788
370.08783	90.869461
373.103943	134.364456
422.083588	48.698929
432.103333	32.029835
450.114075	32.261356
460.098328	91.500763
506.140747	36.066021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217638
PEPMASS=311.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILOPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CCN(CCc1ccc(N)cc1)C(C)C2
INCHI=InChI=1S/C20H26N2O/c1-15-13-18-14-20(23-2)8-5-17(18)10-12-22(15)11-9-16-3-6-19(21)7-4-16/h3-8,14-15H,9-13,21H2,1-2H3
INCHIAUX=GNCHTURXQMPGMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217638
SCANS=6155
22.656118	59.0
30.765997	11.0
39.741039	11.0
42.033875	276.0
44.04892	73.0
47.639404	11.0
51.022572	206.0
54.034645	210.0
57.033321	109.0
65.037827	138.0
66.046135	115.0
67.052505	209.0
67.058342	139.0
67.690033	11.0
68.048439	91.0
70.067497	108.0
77.038551	1660.0
77.04303	97.0
79.053566	261.772949
79.057243	125.227051
86.702484	20.0
88.34816	11.0
90.977455	42.0
91.053604	985.211121
91.061371	139.0
91.980911	30.0
92.048714	388.0
93.057434	1171.942139
93.069832	1077.0
94.065575	1677.0
94.072876	233.0
95.877464	11.0
102.04512	58.0
102.053055	118.0
102.902069	124.0
103.054543	5897.393555
103.063049	117.0
107.549835	11.0
118.065475	829.0
119.883904	87.0
120.080643	29965.0
120.093521	193.0
120.562408	33.0
120.584831	38.0
120.679703	62.0
120.753906	38.0
120.919647	36.0
121.056129	51.0
121.064766	109.0
121.175392	27.0
121.21862	36.0
121.286064	25.0
121.528343	25.0
121.591423	25.0
121.630516	27.0
121.79686	34.0
121.867943	11.0
131.059631	214.0
149.098053	97.0
163.111526	81.0
175.112991	79.0
192.141022	113.0
261.921967	11.0
281.849304	11.0
311.210205	322.0
312.216187	173.0
453.036896	11.0
466.534515	11.0
466.656647	11.0
485.088562	11.0
501.184052	20.0
512.118347	11.0
535.55426	11.0
597.927185	11.0
614.757874	11.0
823.729187	11.0
837.253296	11.0
996.436646	11.0
1012.884521	11.0
1017.789001	11.0
1018.432556	11.0
1027.734253	11.0
1167.467773	11.0
1218.369507	11.0
1244.316284	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217639
PEPMASS=424.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL129877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(c1ccc(C(=O)Nc2cc3c(cc2)OCC(CC(=O)O)C3)cc1)N1CCOCC1
INCHI=InChI=1S/C23H25N3O5/c24-22(26-7-9-30-10-8-26)16-1-3-17(4-2-16)23(29)25-19-5-6-20-18(13-19)11-15(14-31-20)12-21(27)28/h1-6,13,15,24H,7-12,14H2,(H,25,29)(H,27,28)
INCHIAUX=LOLMVTRGQZKBHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217639
SCANS=6156
42.034286	403.831085
43.017818	105.919289
44.049942	768.874634
70.064964	3160.939453
88.075523	5229.104004
102.032539	277.439636
104.046974	188.733261
117.069809	184.820847
119.070122	38.21981
121.065605	46.491135
129.99556	68.953072
130.028534	5674.211914
130.0354	297.024536
131.048843	90.188324
145.067139	509.946381
172.074692	144.046921
190.109802	400.423553
291.112762	268.697174
319.108185	542.626709
406.172699	365.914703
424.186646	27488.771484
424.21347	124.836288
425.532135	44.32513
426.378143	33.435036
426.49176	18.838581
427.578949	23.349739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217640
PEPMASS=553.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gilteritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(NC2CCOCC2)nc(Nc2cc(OC)c(N3CCC(N4CCN(C)CC4)CC3)cc2)c(C(N)=O)n1
INCHI=InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
INCHIAUX=GYQYAJJFPNQOOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217640
SCANS=6157
50.094154	10.656188
55.053783	195.89621
83.048683	1702.82312
135.068192	108.100685
164.080627	59.369301
204.111877	70.152451
220.109222	63.878342
329.17215	582.13269
352.173187	188.850906
352.18338	96.049896
354.189789	328.681305
364.174774	72.393723
367.183929	74.585854
369.20575	93.056465
370.20993	404.11734
380.216309	68.190628
382.186615	497.688385
388.213989	77.764267
390.193817	183.480927
392.206268	238.414307
398.206055	182.330017
406.2229	1185.771362
408.221161	95.666321
408.239899	258.377991
410.237885	91.326492
418.222321	1461.657104
419.721954	13.400372
434.220215	35.262115
436.234772	3237.361572
436.260956	54.232929
453.261139	10735.744141
453.28479	138.980286
455.770691	33.053005
506.32254	419.227112
536.336304	499.486755
553.363464	437.661957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217641
PEPMASS=357.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-69593 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1
INCHI=InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3
INCHIAUX=PGZRDDYTKFZSFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217641
SCANS=6158
24.484022	54.823498
41.03878	246.620377
43.018093	305.148773
43.054817	343.923126
55.017269	183.663879
55.023666	79.352684
55.054237	278.531586
56.050743	100.83506
57.034161	171.122421
65.039307	407.531525
67.054253	5325.908203
69.033813	1473.451538
69.070473	103.811142
71.049095	4702.056152
71.05851	109.898674
77.038574	256.135651
79.055107	757.111328
79.060867	115.737617
81.069908	664.966125
82.064476	108.052414
83.048805	409.974976
84.081017	109.402893
91.04599	106.874977
91.054024	15599.742188
91.062523	121.290459
91.067871	15.722558
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92.274139	30.701628
93.069603	2596.274658
94.064117	153.014999
95.048943	4059.741699
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96.080849	372.829407
97.065468	758.02356
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104.063179	131.711075
107.085258	357.991882
109.064812	293.682495
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109.100922	875.477417
117.07103	131.913422
119.085464	1061.269653
122.095932	1134.813965
132.079971	158.215637
135.103851	168.330719
137.095734	9807.688477
137.120682	82.107933
149.11882	137.923813
150.090683	2471.328857
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168.13829	16218.603516
168.151657	52.031796
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200.142212	256.164154
208.16806	154.347809
255.134033	84.406708
286.179657	27097.576172
286.201294	171.630798
288.353333	39.136147
357.256256	51.894012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217642
PEPMASS=330.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UFIPRAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(SCc1ncc(C)c(OC)c1C)[nH]2
INCHI=InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
INCHIAUX=XURCIPRUUASYLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217642
SCANS=6159
41.038601	129.795776
44.979427	66.379814
51.02301	745.002625
53.039246	449.57782
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66.046608	1357.798462
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80.049599	360.18692
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92.048958	947.34613
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93.069885	19854.615234
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103.053131	520.551514
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120.045181	147.331375
120.080551	24751.988281
120.093346	263.38382
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124.020378	118.434502
133.03949	81.43692
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134.047409	6556.990234
134.058899	238.789932
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136.065506	68.275124
136.075577	12958.048828
136.088913	88.751152
136.094421	20.926245
138.037582	604.217468
138.090729	837.832581
148.062927	234.806976
148.075958	871.409485
149.070999	14210.640625
149.08374	451.73114
149.935791	65.530319
150.035614	202.427673
150.091187	13362.910156
150.106033	59.959328
161.069977	109.266838
162.078156	94.776573
165.014145	77.618378
165.039246	40.590202
166.020035	287.563751
166.032562	4493.507324
170.164566	14.387215
180.036469	90.512321
180.050522	190.388519
181.042862	717.421936
181.059341	106.693253
181.928528	28.771927
182.062881	21363.333984
182.080734	280.716461
266.130249	57.469406
267.138763	289.076996
280.107574	169.092468
281.114502	341.999878
282.124481	733.863525
282.132416	62.094337
296.140106	437.404938
297.146606	2778.300537
298.101776	324.373718
330.127167	1332.81311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217643
PEPMASS=314.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunitrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(c2ccccc2F)c2c1ccc([N+](=O)[O-])c2
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SPECTRUMID=CCMSLIB00016217643
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314.11554	40.283035
314.130829	30.180588
315.112915	17.72373
316.090118	27.469383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217644
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217644
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379.162201	42.688541
380.174103	73.565338
469.239166	1316.262573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217645
PEPMASS=529.224
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OVDSPTSBIQCAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217645
SCANS=6162
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529.223938	6761.000977
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217646
PEPMASS=385.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosphenytoin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XWLUWCNOOVRFPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217646
SCANS=6163
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194.095261	228.172668
208.075806	368.459137
237.101013	183.125473
275.075684	288.50705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217648
PEPMASS=426.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217648
SCANS=6165
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292.119141	106.820274
426.169464	7767.951172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217649
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217649
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217651
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=JTAGHJPZEDNHHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217651
SCANS=6168
185.071762	61.222733
243.098282	45.855812
394.173676	2720.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217652
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016217652
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513.498352	10.277767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217653
PEPMASS=399.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RJMVKKVRRJUURW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217653
SCANS=6170
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330.029297	8858.021484
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399.105164	306.315643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217654
PEPMASS=608.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217654
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217655
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MLBVMOWEQCZNCC-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016217655
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400.170044	154.516632
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217656
PEPMASS=430.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217656
SCANS=6173
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217657
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ciforadenant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KURQKNMKCGYWRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217658
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217658
SCANS=6175
374.192963	307.101654
843.737244	10.54011
995.762512	10.54011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217659
PEPMASS=352.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217659
SCANS=6176
29.888319	33.267002
35.999794	55.185913
37.008167	124.108398
39.023651	360.292816
41.038849	1148.714966
42.034042	45.86948
43.398487	19.5662
45.608513	46.33894
56.049564	70.225761
56.939957	38.863094
57.049	50.452389
57.057858	132.465271
57.070068	24247.802734
57.078537	262.62854
57.186737	39.076038
57.290657	44.786533
57.294567	30.444439
57.300144	10.11249
57.534573	14.505507
57.777786	24.051771
58.28471	19.434067
60.003086	10.441648
79.054718	104.495178
91.054337	35.116215
107.048988	558.561951
109.028114	100.766129
119.048546	60.171864
120.081673	209.387863
134.056335	34.925014
135.04393	103.671112
136.045959	62.956833
148.07579	176.436081
151.064667	256.039368
166.086288	1369.140503
166.86174	11.471879
232.134613	34.398701
250.143387	7658.624512
250.154495	14.681105
250.165375	50.762608
334.201141	656.747986
334.20813	87.774704
335.194763	30.62447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217660
PEPMASS=495.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217660
SCANS=6177
149.032928	440.129211
279.122772	23.614916
352.071686	14.759036
353.082336	499.771973
356.06839	30.772682
369.075867	91.308022
495.113983	73.923088
495.123749	74.49913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217661
PEPMASS=473.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-157147 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(OC2c3c(ccc(S(=O)(=O)c4cccc(O)c4)c3)OC(C)(C)C2(C)O)ccc1=O
INCHI=InChI=1S/C23H24N2O7S/c1-22(2)23(3,28)21(31-19-10-11-20(27)25(4)24-19)17-13-16(8-9-18(17)32-22)33(29,30)15-7-5-6-14(26)12-15/h5-13,21,26,28H,1-4H3
INCHIAUX=MOZBVDKKWDXRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217661
SCANS=6178
21.800161	11.0
23.230867	11.0
25.017157	12.0
28.801691	11.0
31.101431	11.0
35.037575	11.0
38.9627	97.0
43.447445	20.0
44.246151	11.0
52.797565	11.0
60.241779	20.0
60.393032	11.0
67.256546	11.0
69.652672	11.0
78.946045	11.0
80.218239	11.0
86.889778	11.0
93.620987	11.0
95.08403	103.0
98.036354	166.0
99.059151	75.0
101.664696	11.0
102.623444	11.0
103.050293	11.0
109.063393	144.0
111.043846	101.0
119.085594	76.0
121.708473	11.0
122.110794	11.0
127.050385	2122.0
135.950119	11.0
137.091553	154.0
138.073456	85.0
147.079742	85.0
147.472382	11.0
153.265335	11.0
156.588669	11.0
159.053162	84.0
165.978363	11.0
205.540237	11.0
214.148972	11.0
244.264252	11.0
252.501709	11.0
279.16095	110.0
281.069366	11.0
283.655731	20.0
287.765289	11.0
293.33374	11.0
319.995331	11.0
342.971069	11.0
350.669373	11.0
356.92041	11.0
358.357971	11.0
392.456146	11.0
397.437683	11.0
410.442535	11.0
432.730591	11.0
469.824127	11.0
475.32193	168.0
497.285248	11.0
529.017395	12.0
542.438477	20.0
562.058533	11.0
564.414246	11.0
635.491089	11.0
649.600342	11.0
650.753723	20.0
706.099731	20.0
736.229431	11.0
736.365784	11.0
736.809082	11.0
770.44574	11.0
774.61084	11.0
811.317017	11.0
839.763733	11.0
843.992737	11.0
861.973694	11.0
874.245911	11.0
881.206909	11.0
905.182983	11.0
936.888733	11.0
966.267334	11.0
1005.779114	11.0
1159.667358	11.0
1199.34436	21.0
1231.407837	11.0
1245.890137	11.0
1271.096313	11.0
1271.387451	11.0
1283.827759	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217662
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CFI-402257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2CC2)ccc(-c2c3nc(Oc4cnccc4)cc(NCC4CC(C)(O)C4)n3nc2)c1
INCHI=InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)
INCHIAUX=PMQUGSPFUBGJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217662
SCANS=6179
39.024158	74.668259
43.017902	228.654373
53.038208	39.119507
55.05463	69.690086
66.045731	55.803825
78.034088	52.537991
79.054649	430.049316
81.069725	1510.856323
96.044373	848.208862
96.050652	12.436153
96.080566	73.109238
99.080215	88.760597
108.04464	21.880318
120.078094	37.320259
121.039429	63.645164
140.047791	37.123714
155.058304	94.377754
157.072464	68.412186
166.062469	58.821732
167.059174	32.308899
171.077927	88.019798
182.07074	26.298967
193.077072	32.029896
194.067963	203.716095
195.080063	58.878544
196.086487	51.522812
198.064667	35.429447
207.078323	163.177246
208.082733	46.490444
221.08223	21.399004
222.102844	508.29306
226.062805	27.488209
249.07309	40.568451
249.115997	279.93219
277.105377	51.725994
277.111603	223.312958
291.128113	18.319881
316.120636	173.071686
319.116547	74.114815
344.114807	55.402908
344.123871	33.953442
384.146973	393.052429
386.142487	87.566994
396.179993	33.802555
399.169434	46.787464
414.192261	394.887115
415.280487	23.556808
424.174927	373.494537
424.182983	22.487078
440.173706	12.637523
441.985229	65.464035
442.171539	76.286797
442.187683	33185.246094
442.212311	178.411438
442.246094	11.686738
442.405914	24.710278
442.509613	21.122763
442.609558	14.85588
442.799103	29.370548
443.116241	20.340981
443.227203	29.62591
443.261932	20.651171
443.552979	11.326926
443.61911	11.548412
443.837494	15.898734
443.949982	14.807646
444.094696	38.167152
444.627533	21.644535
444.786316	12.36356
444.82074	11.564479
734.10022	23.20932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217664
PEPMASS=365.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bumetanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c(Oc2ccccc2)c(S(N)(=O)=O)cc(C(=O)O)c1
INCHI=InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
INCHIAUX=MAEIEVLCKWDQJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217664
SCANS=6181
39.022137	210.141846
41.038601	98.749161
56.05106	36.016785
57.069691	200.885696
80.050011	88.426056
91.052811	133.094742
105.035179	43.054119
108.044273	227.644302
113.005936	53.581753
115.053001	193.79567
116.05011	38.214317
124.039619	121.11821
127.055183	265.18515
127.915314	29.297625
128.072006	34.427021
129.070007	689.634705
139.054626	519.216003
140.997925	16.673647
141.069412	671.550476
141.073517	88.497108
152.03389	234.245056
152.062347	74.980209
153.070206	267.765228
156.052902	17.840773
156.063828	80.823105
156.080872	3067.785156
164.034317	92.009239
166.06456	702.937744
166.07576	57.965199
167.048431	32.922482
168.057251	334.402924
170.097076	345.936737
171.07872	47.235058
180.080902	52.117722
181.067429	235.549393
182.060913	161.074783
183.068024	1772.491577
183.076004	47.202732
184.075378	3221.523682
184.082108	42.299301
184.092484	31.301226
184.610992	10.213676
194.097717	26.749607
195.057709	54.624283
195.065598	151.991043
196.075348	2037.342651
196.088135	28.39439
197.119965	16.317282
199.096146	49.012924
200.070847	70.744591
209.082977	64.378403
210.05368	82.276802
210.086624	64.940422
210.092941	54.806072
212.142883	849.250305
213.148972	96.839531
214.059341	80.366852
214.085526	49.746223
224.064697	23.93092
225.056702	54.515495
227.055099	66.22348
229.025803	125.855713
229.069717	44.015152
230.080002	85.34053
238.121857	739.330872
238.13826	27.238264
240.065186	514.863281
240.138611	1857.290771
242.080597	1249.272949
266.117859	538.951477
266.134888	33.389812
283.119019	326.79245
292.031921	86.454224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217665
PEPMASS=528.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-778 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC
INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)
INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217665
SCANS=6182
62.98278	25.922901
97.062187	24.897802
123.041626	54.548195
135.085312	18.434109
161.041077	39.263592
225.080429	28.288933
390.070618	42.472229
500.087433	51.246307
528.120667	428.280548
529.132996	16.480898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217666
PEPMASS=342.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217666
SCANS=6183
39.024231	40.125874
41.037758	110.333054
45.033913	29.85635
51.025326	11.114363
59.049149	524.687805
59.053535	23.950184
69.03405	59.473572
73.929489	13.834551
77.039223	475.402588
79.05439	212.85733
87.044022	141.598557
89.040802	99.716003
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105.043709	39.158104
105.069046	882.749023
105.074722	55.77314
106.040726	25.424835
106.064545	537.355652
106.936646	58.715382
107.028198	16.10951
107.040619	54.535946
107.048897	7282.166016
107.058578	135.037384
107.061745	24.544596
107.073151	6690.694336
107.080383	21.016792
108.058914	164.629944
108.064224	19.793871
108.070229	20.986723
108.356285	21.464872
109.24604	12.163685
118.064064	43.563217
119.049919	83.545731
119.085083	85.84108
121.088242	477.280914
122.096481	12047.274414
122.108696	96.785484
122.151169	21.303507
123.062553	11.978064
123.080467	105.050438
123.093895	43.019463
129.070328	43.127644
132.080261	44.494213
134.042236	16.293568
134.095901	113.431389
147.081665	385.029266
149.096207	72.780487
175.074158	44.365345
195.103577	52.9907
223.095993	28.310402
226.124512	36.144974
238.121933	105.885139
255.124542	59.403576
256.133575	3257.509521
256.147339	27.384109
257.128296	82.372749
296.165619	246.765976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217667
PEPMASS=364.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217667
SCANS=6184
81.031647	130.265213
277.108643	47.532429
278.116669	197.233566
364.152161	62.5224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217668
PEPMASS=506.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-778 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(NC(=O)C2Cc3cc4c(cc3C(=O)C(C)S2)OCO4)cc1)OCC
INCHI=InChI=1S/C24H28NO7PS/c1-4-31-33(28,32-5-2)13-16-6-8-18(9-7-16)25-24(27)22-11-17-10-20-21(30-14-29-20)12-19(17)23(26)15(3)34-22/h6-10,12,15,22H,4-5,11,13-14H2,1-3H3,(H,25,27)
INCHIAUX=WXACSCNLLDFZHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217668
SCANS=6185
44.022404	86.225677
58.994965	1105.402588
61.010433	147.678986
75.026108	67.333771
89.041855	419.979187
97.065277	42.528011
103.054733	154.439423
106.036537	33.161949
106.049484	12.500774
106.065079	17841.494141
106.084984	28.694485
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117.068626	104.744591
131.049881	71.435524
132.044571	163.936996
134.09642	808.07135
135.044464	1067.456665
143.04953	652.174194
144.048889	171.553696
144.076004	13.341118
146.070053	36.060356
147.043854	1054.559448
149.005005	244.301712
149.041107	369.094238
149.061615	80.993919
170.033829	114.125923
173.059921	2043.334106
174.058762	23.279453
174.067474	4299.058594
174.93428	19.575598
175.039764	690.583923
175.077698	80.327057
176.048294	287.048615
177.036911	537.643066
179.014404	87.465416
186.067886	56.613235
187.02095	179.950638
188.048233	1175.970215
189.069489	19.429415
196.05072	142.601669
201.052948	321.072998
202.0616	451.905426
207.036484	94.647377
207.047241	5827.282715
209.038376	28.239069
214.061874	60.881741
216.078171	5794.319336
216.093201	48.79937
217.032059	60.851326
219.049225	120.649757
229.049347	78.069115
230.092148	42.679317
235.041962	1252.958374
242.093002	135.268463
244.109695	2343.026611
244.121902	54.766098
244.131943	20.086731
245.026886	112.035744
263.073303	91.879791
340.100433	130.664246
362.112488	37.755047
390.111328	50.679451
450.107239	39.009716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217669
PEPMASS=332.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6NBE5XL6CN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1c(C2CCCCC2)ccc(C=CCN2CCCCCC2)c1
INCHI=InChI=1S/C21H30ClN/c22-21-17-18(9-8-16-23-14-6-1-2-7-15-23)12-13-20(21)19-10-4-3-5-11-19/h8-9,12-13,17,19H,1-7,10-11,14-16H2
INCHIAUX=SSWKIOQXEOLZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217669
SCANS=6186
26.705591	82.912926
35.577316	92.90905
37.006008	60.675083
39.023491	1117.156372
39.028412	95.827858
41.038784	1300.069092
43.054939	188.678955
50.881638	10.411993
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55.05452	66780.015625
55.06348	972.411682
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81.068848	475.512909
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83.098541	181.582123
83.774696	46.580261
98.096672	1175.705933
100.112251	292.881927
115.054344	7965.004883
116.061813	12059.916016
116.071022	228.957352
128.060623	68.86071
143.059799	470.58786
151.031082	20665.140625
153.028397	1815.377808
163.029297	124.232101
165.045898	752.50293
178.047333	70.940041
191.059265	104.531921
233.109634	124.564766
332.212219	307.845215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217670
PEPMASS=311.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desloratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2
INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217670
SCANS=6187
20.514984	55.465603
55.053699	70.39801
80.049736	399.370728
82.064827	533.82074
93.056259	360.136383
117.057816	129.528229
125.013412	92.406075
130.066101	131.735291
165.069733	129.163666
193.087509	175.073761
214.040863	345.20932
217.087296	109.389946
218.095428	122.523483
227.050964	91.22628
228.059738	256.857391
230.077347	65.39801
230.097687	268.03653
231.104691	394.404816
238.042496	100.449478
241.086014	60.972721
241.10173	70.776802
242.095306	74.207069
243.103745	552.980652
244.110794	683.930786
244.118744	230.767273
246.130081	190.621201
247.135162	559.882385
252.057083	252.359589
253.065659	851.628479
254.056091	94.449478
257.084137	89.269684
258.127472	3891.107666
259.135895	23409.419922
259.155975	207.086807
260.359406	23.242409
261.342377	31.730314
266.072449	811.558167
267.080505	3258.72998
268.088318	372.112396
278.071075	321.570007
279.069458	152.694977
279.080963	3946.041504
282.06546	16.855551
282.103973	7320.757324
282.120544	50.610054
292.087677	1242.244507
294.09259	181.579697
294.104645	9091.697266
309.116943	220.7061
311.13028	1161.464233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217671
PEPMASS=338.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olopatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2
INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
INCHIAUX=JBIMVDZLSHOPLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217671
SCANS=6188
39.02327	64.15374
42.033577	540.539062
48.405952	38.503021
51.023415	88.866806
55.017048	231.663162
56.049728	112.090446
58.065186	2370.572998
65.03862	347.559937
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71.012856	72.284363
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77.038292	1143.090332
79.053886	235.219772
81.07106	457.510498
84.080757	4026.886475
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85.868324	26.422676
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93.069977	668.923706
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103.054764	112.580956
105.06974	335.303284
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114.091331	65.588905
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117.069534	3343.090088
117.077171	117.116165
119.049019	1148.817871
121.064384	377.510406
121.071037	47.808697
123.044243	2695.612549
127.053276	144.740158
128.062057	746.866333
129.069992	2289.252197
131.049652	648.7547
131.084305	89.551285
135.045471	58.009853
137.059204	1486.718872
141.069519	3637.073975
141.077454	64.068771
141.085129	33.918694
142.078003	252.114609
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153.071213	130.108414
158.098007	141.951385
161.060837	77.926231
165.054962	8701.56543
165.069031	156.061615
166.2229	46.329823
167.085068	238.186493
170.097183	96.919975
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177.067642	42.234741
178.077805	358.181305
179.085815	1048.670898
179.093109	174.666183
181.102936	85.448723
186.127335	243.081009
187.070679	60.618134
189.053711	158.676331
189.068634	117.755867
190.078934	216.320084
191.085449	442.969208
195.079407	26.355343
202.078018	202.544983
203.085632	401.897949
204.09343	528.990417
205.063919	214.168747
207.080414	500.912048
208.097336	54.252857
209.097977	130.163559
215.084793	217.895813
217.103897	153.542526
218.07132	120.36734
219.080795	807.068665
219.116837	781.190186
221.09761	1022.525269
223.082199	70.840805
228.093735	135.773636
229.101227	1535.317749
229.119781	36.214333
231.079681	204.397568
232.088028	1864.110962
233.610229	26.789396
234.104111	977.984192
236.079987	34.566471
245.096741	84.188568
247.111328	8192.126953
247.122818	109.632195
247.131927	125.730339
249.090469	132.535217
252.077972	541.299622
253.086411	960.666321
265.121735	108.863716
267.101166	20.762053
275.101898	50.460548
278.096008	68.569931
293.118469	1378.011841
338.175598	5883.662598
338.19281	75.218292
338.202942	15.684488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217672
PEPMASS=365.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=QF0301B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
INCHI=InChI=1S/C23H28N2O2/c1-27-22-9-5-4-8-21(22)25-16-14-24(15-17-25)13-12-19-11-10-18-6-2-3-7-20(18)23(19)26/h2-9,19H,10-17H2,1H3
INCHIAUX=PJOARVZMKMVACL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217672
SCANS=6189
41.03904	56.133064
43.018177	505.447876
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55.054214	74.816216
66.798141	43.347355
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103.054237	2467.869629
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105.069939	2747.983643
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115.054253	885.099976
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131.049591	4247.728027
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145.11467	164.976303
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150.090942	267.665436
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155.062149	66.869919
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173.077774	111.701912
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174.120712	31.581009
174.149567	10.969013
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175.482086	18.634325
175.557465	16.084606
190.109192	191.741943
191.1138	75.737175
193.133347	564.818909
212.143631	20.689825
365.222321	1889.419189
366.212585	31.599878
367.237152	27.458477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217673
PEPMASS=329.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levomepromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217673
SCANS=6190
42.03426	567.614319
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100.123619	50.124531
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269.086304	167.084824
284.111877	514.125061
329.169434	502.844025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217674
PEPMASS=453.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DELAPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
INCHI=InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)
INCHIAUX=WOUOLAUOZXOLJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217674
SCANS=6191
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73.065262	197.028305
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102.054184	373.510315
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130.086182	592.640564
134.096176	415.619904
160.112061	770.765381
234.14798	1592.88855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217675
PEPMASS=412.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTC-801 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1
INCHI=InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
INCHIAUX=VTGBZWHPJFMTKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217675
SCANS=6192
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248.40657	17.157219
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274.11026	1087.384766
274.133575	1625.085815
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290.128693	5240.432617
290.144348	92.769501
290.151337	14.950212
290.159058	47.132652
290.908112	18.480999
291.114075	66.992775
291.125061	101.484375
291.136383	18789.859375
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292.175385	32.92627
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412.201721	1864.539307
412.225739	28.982244
412.233795	52.406261
413.187561	16.500179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217676
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217676
SCANS=6193
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843.216919	11.0
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960.095825	11.0
1160.147583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217677
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Paliroden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1
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INCHIAUX=CNEWKIDCGDXBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217677
SCANS=6194
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210.141663	53.089165
240.103836	52.19397
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410.205444	25.88958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217679
PEPMASS=435.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DXC2E2ID76 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IEMAQDHGZOPMNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217679
SCANS=6196
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351.039154	602.582825
353.030762	43.008125
356.996674	177.980957
386.00116	51.772343
403.010925	883.349487
435.045959	50.499424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217680
PEPMASS=525.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1
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INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217680
SCANS=6197
41.039265	99.878952
55.054996	360.9104
56.049782	589.855286
70.064392	1128.50769
72.080429	192.159348
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85.089577	80.989052
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291.125519	60.461578
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469.202606	2910.585693
469.241852	47.698494
471.342285	23.460875
525.264587	6164.265137
527.253113	170.944534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217681
PEPMASS=485.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373215-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1
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INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217681
SCANS=6198
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217682
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217682
SCANS=6199
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507.255951	40.940292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217683
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016217683
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408.125549	99.319756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217684
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016217684
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349.113312	19.807222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217685
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHIAUX=BQDBKDMTIJBJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217685
SCANS=6202
42.035023	62.950878
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106.064781	104.413132
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124.075768	1220.097412
124.112091	996.978394
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169.13324	6716.598633
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211.044357	246.302612
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429.130768	2810.362793
431.551086	18.930275
446.157288	3064.82959
447.210754	57.421951
449.141418	25.40831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217686
PEPMASS=304.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217686
SCANS=6203
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33.626675	11.0
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58.262402	11.0
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229.039612	394.0
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258.066803	1950.360718
259.075806	75.0
278.081909	150.0
362.467712	11.0
399.087219	11.0
490.52124	11.0
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693.014221	11.0
695.414368	11.0
733.938416	11.0
817.798523	11.0
1241.313843	11.0
1247.474854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217687
PEPMASS=492.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU125530 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1
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INCHIAUX=LYXKFNHUJJDTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217687
SCANS=6204
44.050457	195.537415
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113.015106	120.112572
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120.019966	105.891411
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311.131012	36.744713
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463.096893	52.920712
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492.1362	21582.175781
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493.158417	104.290817
493.167816	63.577812
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493.793243	17.26615
494.16687	26.325354
494.190521	22.623285
494.734375	21.945686
494.938385	19.279015
495.13269	28.46637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217688
PEPMASS=514.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU125530 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1
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INCHIAUX=LYXKFNHUJJDTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217688
SCANS=6205
24.088614	11.0
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565.257935	11.0
918.623596	11.0
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1031.150024	11.0
1144.430664	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217689
PEPMASS=425.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OIDUKCQXSLVEJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217689
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217690
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016217690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217690
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293.186859	126.533318
293.195709	128.010651
295.167908	116.120079
322.190399	41.779282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217691
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BYZCJOHDXLROEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217691
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138.05542	683.817993
141.067474	67.859924
142.049988	4134.405762
143.085968	70.208313
145.064819	394.86615
147.080536	1804.21167
151.075882	100.652565
154.051956	57.274128
155.085938	85.034042
156.064575	149.701538
159.081314	486.27771
160.077698	58.514477
161.097092	208.587143
165.070038	103.530151
169.064194	77.043335
171.080292	392.568573
173.096573	346.828552
177.07196	70.774574
179.086243	74.392418
184.060089	208.994431
185.096771	248.10405
187.112671	55.490139
195.082077	128.095642
195.11499	70.755058
197.096283	206.176376
201.12352	58.689785
209.098434	72.262985
211.104935	58.985409
211.114365	138.925644
213.126556	142.877136
219.117676	57.530502
221.095261	156.716293
223.111588	320.836212
225.127396	193.011627
227.143158	84.633247
233.097107	54.875084
237.126892	378.833618
239.142838	499.743439
241.125824	131.919464
243.112457	79.320976
245.095459	74.113647
245.133316	54.562866
246.106949	57.050827
249.128036	75.283661
251.144318	85.687119
253.121262	79.364365
253.158585	75.071823
259.14801	82.757965
260.121429	72.418663
261.128021	125.813385
263.130402	90.502129
263.14328	383.77655
275.141663	253.60762
279.137604	107.563049
283.154205	129.779984
285.126862	118.107285
291.138519	66.380089
292.177612	57.724178
293.1539	155.659302
295.151642	58.91563
296.165314	61.92564
300.177124	62.911648
303.135742	62.369476
320.165894	106.949844
321.149597	85.220169
330.187164	2227.052734
338.169983	86.989059
338.175781	97.912231
356.186279	56.679478
358.174194	109.262184
358.184753	291.50882
376.191986	467.433441
380.184784	73.938179
382.18338	143.344223
398.18869	58.238476
398.194855	82.441483
400.192261	2114.134277
418.202728	6604.621094
440.207825	89.594978
442.201019	191.476669
445.18988	259.382202
460.169281	65.211189
460.213348	15892.126953
460.24057	120.666763
462.205475	56.338402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217692
PEPMASS=418.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217692
SCANS=6209
111.000237	44.139221
123.024902	168.009109
224.075256	102.005409
225.058105	104.482056
234.057556	47.034233
239.032013	53.561039
252.069427	1176.835693
253.066696	26.182066
259.04425	58.296131
260.026245	397.480621
269.026184	51.771801
269.029358	236.285233
275.039032	35.346565
287.038544	1279.830811
289.036072	153.75383
289.053406	148.979141
315.033081	4992.075684
316.021515	14.662143
316.065186	121.373322
316.073669	20.989506
317.020294	50.053467
341.01062	187.35907
341.016174	43.151657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217693
PEPMASS=440.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217693
SCANS=6210
337.01413	88.072823
337.020172	67.513153
355.023529	37.029678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217694
PEPMASS=456.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217694
SCANS=6211
38.961494	47.286694
38.968666	95.77327
81.493004	10.663335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217697
PEPMASS=275.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300762-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)CCCCOCCCCC(C)(C)CO
INCHI=InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
INCHIAUX=ULDZFCNXQRYRSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217697
SCANS=6214
41.038742	384.709717
55.054253	587.5
69.069725	1135.80127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217698
PEPMASS=422.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126059-69-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3
INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217698
SCANS=6215
43.018078	156.749802
43.054649	24.038452
71.012619	656.431213
89.023033	128.182449
123.024704	33.850235
182.056915	72.823364
201.071533	42.305618
248.089722	37.58416
250.066757	597.238953
253.088242	37.143501
256.077942	39.138306
274.107361	39.370029
275.066742	58.031624
276.068878	17.593231
276.082031	14357.173828
276.092285	100.737961
276.114655	14.816093
276.949249	29.068312
277.337372	12.95517
278.084534	17.011904
278.101074	117.891228
288.122009	40.107571
289.087372	87.906654
292.113861	951.074768
293.108887	38.736221
298.099152	90.887009
300.090057	20.963428
301.082703	34.885807
301.092285	124.222572
302.091064	102.525284
302.095703	418.363373
302.101318	13.105875
302.104919	77.046951
303.448639	10.236762
308.147888	31.020729
316.113068	2051.781982
316.128662	48.202248
316.136505	11.11053
318.130157	103.727463
320.110901	166.916641
326.096893	114.983788
344.110291	90.884628
362.118408	278.094727
380.125854	17.526825
380.133057	43.043255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217699
PEPMASS=444.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126059-69-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3
INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217699
SCANS=6216
38.673794	11.0
40.627872	11.0
63.146389	11.0
182.082031	53.0
217.078873	11.0
278.773773	11.0
298.039398	11.0
301.088257	203.0
309.193695	47.0
314.095673	71.0
382.139862	49.0
385.419739	12.0
402.101837	102.0
444.160583	155.0
445.175934	62.0
469.110046	11.0
471.767151	11.0
580.837952	11.0
626.409241	11.0
811.450989	11.0
866.535217	11.0
955.487854	11.0
981.509827	11.0
1069.733276	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217700
PEPMASS=475.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTS-653 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1
INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)
INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217700
SCANS=6217
65.038689	105.0
76.040855	11.0
92.049667	121.0
92.718422	11.0
107.012436	47.0
108.071114	83.0
118.065659	101.0
118.970154	96.0
128.050308	138.0
130.036026	126.0
133.073715	227.0
146.059692	112.0
146.090073	103.0
186.08812	113.0
225.071075	194.0
226.074783	596.888245
239.119583	217.0
253.095688	210.0
257.13089	95.0
265.09787	191.0
274.271179	11.0
283.108215	1958.367798
284.106842	261.015625
284.260223	80.0
307.062561	75.0
322.118256	11.0
358.692047	54.0
395.530884	11.0
457.146027	419.298248
475.15921	420.921417
476.154053	106.0
479.381012	106.0
549.462585	11.0
662.286926	11.0
674.892395	11.0
932.806335	11.0
1058.07373	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217702
PEPMASS=422.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nevanimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217702
SCANS=6219
53.03957	142.838425
56.049755	950.088318
66.046257	42.352371
77.039391	266.983063
79.05442	1835.451782
81.060745	20.209173
81.069771	11948.158203
81.080673	207.27066
81.676041	30.188021
86.883881	25.503952
90.045998	90.842545
91.053787	586.19397
91.060394	54.864609
94.065315	1989.265869
98.096504	22537.8125
98.107933	130.629044
99.093452	45.302448
105.069862	149.858353
106.065208	250.379623
107.072937	1042.612549
107.090828	23.495314
110.557693	48.507431
118.065308	372.9646
119.072876	135.04808
120.042633	160.748657
120.080925	1607.047119
120.100037	81.785782
122.085121	50.672939
122.096115	4016.19043
130.063766	100.556213
132.079422	133.342804
133.088654	301.392426
133.103088	81.742928
133.603531	35.249123
133.99234	47.503689
134.047867	42.486404
134.073334	54.335579
134.096603	75960.773438
134.110199	965.622009
134.240692	24.154993
134.431274	59.026489
134.439743	14.145372
134.567505	44.278801
134.579361	21.061638
134.763855	23.139498
134.794403	28.274387
134.86647	34.504284
134.882523	10.441152
134.891113	11.122699
134.964966	16.82021
135.192764	27.531185
135.337036	26.164957
135.463547	32.380135
135.507431	20.932222
136.098053	83.674194
136.111969	704.616089
137.070923	1707.658081
143.083618	78.035255
144.080399	686.617249
147.103943	1203.84729
148.077576	67.553955
149.069565	92.836472
158.097229	102.948212
159.103683	231.300446
160.096603	94.911697
160.112259	3141.357178
162.092514	307.71286
173.121048	56.142311
174.088745	94.868843
174.127716	407.23288
178.159348	82.518234
179.118286	515.448547
179.122879	22.509592
179.158554	59.34156
186.127151	300.590546
187.134674	555.007874
191.118179	301.562073
191.128311	15.135508
202.140244	59.181713
202.149612	72.997673
202.159058	25780.169922
202.17247	144.12854
203.758575	16.193359
204.13858	58.620449
204.145309	60.704494
216.17569	42.888302
217.132767	289.148804
218.137283	87.343147
219.188812	156.203049
220.189102	50.300461
221.167206	53.163292
245.165115	387.745697
259.180267	2056.852051
260.188019	168.774765
301.227478	2174.470947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217703
PEPMASS=438.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOFENATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
INCHI=InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)
INCHIAUX=BJBCSGQLZQGGIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217703
SCANS=6220
86.058952	170.631042
124.036758	227.256073
190.987701	71.627686
277.047974	717.545166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217705
PEPMASS=384.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217705
SCANS=6222
56.049667	1333.982544
56.055637	70.550911
82.029167	55.502335
112.07695	89.969749
122.05806	51.652691
138.090988	98.25116
142.076157	86.944298
156.064819	148.745407
159.041061	116.97876
165.069931	98.179672
180.100143	204.585129
183.059967	114.622543
190.055527	86.939201
195.104523	49.872494
206.082001	43.309265
209.05806	121.425766
223.037155	80.012459
223.098053	69.792435
235.067535	73.963463
239.069122	124.254166
264.098907	369.421051
264.105469	50.73505
265.10968	74.619583
267.065308	182.059464
270.078796	65.779297
278.074402	95.661888
278.082855	179.630951
282.110474	45.287117
292.094971	616.885498
296.059937	71.319695
310.106873	349.883698
320.089935	943.809204
320.113312	26.324186
324.118713	126.414185
324.124512	106.755219
327.082336	64.6548
334.104553	69.533081
352.116272	1586.192261
384.143677	782.569641
384.158508	88.501259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217706
PEPMASS=406.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217706
SCANS=6223
67.054062	84.0
75.619614	11.0
83.71981	11.0
85.598412	11.0
140.623749	11.0
191.439438	11.0
407.245422	30.0
438.691406	11.0
502.940491	11.0
618.634644	11.0
747.22229	11.0
753.158752	11.0
959.609192	11.0
1196.635986	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217707
PEPMASS=525.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1
INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217707
SCANS=6224
42.032803	129.51181
44.048595	96.793663
55.053673	227.11528
56.049858	430.525116
69.069054	296.461121
70.06456	1494.919922
84.080254	2362.428711
96.08165	120.202301
98.09597	11072.862305
98.105919	265.170013
313.168457	117.206337
370.09726	198.71875
372.110962	123.027664
398.147308	97.371918
428.173676	95.412682
455.19046	33.511814
469.203064	3818.662354
525.264709	6191.922852
526.295471	51.238037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217708
PEPMASS=338.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olopatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2
INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
INCHIAUX=JBIMVDZLSHOPLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217708
SCANS=6225
42.033714	747.193726
51.022511	105.557808
55.016716	95.571098
56.048626	128.951309
58.064419	2574.999023
58.070335	204.93779
65.037384	112.038696
67.052925	191.345505
68.049004	49.178078
69.032822	40.656879
70.064537	1490.337036
71.074333	148.392563
77.037712	1114.85022
79.054138	343.39212
81.069244	317.366638
81.099747	11.160389
82.064957	178.498764
84.079941	4046.031738
85.087448	120.630348
91.05365	4575.514648
91.062775	43.779224
91.108887	24.562555
93.069214	559.92926
94.039871	63.861469
95.048798	397.689117
103.05278	182.657104
105.043236	86.065689
105.069168	254.496902
107.048927	170.736923
109.06414	937.972351
115.053581	3177.595703
116.062645	118.535957
117.069237	3163.228271
117.084465	25.392595
119.048729	951.937622
121.066406	437.869537
123.043755	2490.741699
127.054733	83.777321
128.0625	991.546326
129.069031	1470.820679
131.047974	639.761414
135.042892	149.367371
137.059692	1704.672852
141.069763	2470.243896
141.080368	57.258614
142.078491	191.641403
144.056961	69.915733
147.041077	60.683434
149.060715	24.872608
157.063599	80.958839
161.056534	170.609467
165.054504	6112.113281
165.07045	314.873627
165.404678	23.90905
169.064514	97.148415
173.121643	103.20269
178.077469	455.85675
178.084793	98.301445
179.070465	75.004311
179.086075	1148.240723
186.127945	167.916809
187.077927	108.185204
189.053452	389.384705
190.07962	267.234253
191.084885	439.496002
193.103119	199.130157
202.076279	63.313671
203.084763	293.641815
203.091782	87.303864
204.094376	511.468903
205.10376	362.614197
206.072617	48.485451
207.079681	644.871277
208.092758	47.339001
215.086166	131.45253
217.102051	179.13588
218.073669	103.289322
219.079178	669.823181
219.11673	582.876282
220.12352	50.443657
221.096634	937.039062
224.081085	63.207493
229.101776	987.793274
231.079132	365.329132
232.088547	1835.895874
234.102737	1056.006714
245.103439	47.669361
247.111237	6927.676758
247.125198	77.412857
249.125031	68.741211
252.07814	278.214691
253.084045	898.124756
257.098145	61.056122
265.083527	117.046242
265.123138	63.537613
275.107025	79.446358
293.117554	1567.154785
338.174866	4279.59375
339.166077	25.150129
339.185242	48.411343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217709
PEPMASS=365.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=QF0301B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
INCHI=InChI=1S/C23H28N2O2/c1-27-22-9-5-4-8-21(22)25-16-14-24(15-17-25)13-12-19-11-10-18-6-2-3-7-20(18)23(19)26/h2-9,19H,10-17H2,1H3
INCHIAUX=PJOARVZMKMVACL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217709
SCANS=6226
43.017986	581.7276
43.021801	53.915459
45.033306	137.476334
53.038521	53.25066
57.032555	163.579758
67.053146	324.126465
77.037094	137.06897
79.053123	49.256271
91.05349	6595.609863
96.597519	17.306124
103.053856	2158.378906
103.067459	14.830914
104.065109	84.460434
105.032616	92.307266
105.069183	2386.638916
105.080803	39.309246
115.054314	1015.00592
115.061111	114.333702
117.069527	11900.856445
117.081612	144.187164
117.091621	23.885847
118.011162	21.871264
118.031303	34.045708
120.044609	227.216507
127.054359	157.010666
128.061401	429.244415
128.079391	70.42247
129.069427	2930.330078
130.082275	196.69545
131.048386	3658.223633
131.056396	108.685135
131.063232	22.350441
131.085114	7008.483398
132.060654	175.266769
132.130173	28.656057
133.061295	116.441116
143.084702	2206.046631
144.057037	395.399078
145.064545	1307.908691
145.100998	21469.039062
145.115295	116.349571
146.092697	50.358765
146.123108	27.126545
150.090683	186.548599
153.06926	172.591873
155.058792	170.35556
155.085449	1320.859375
155.095474	95.896126
158.071426	161.880737
173.03035	24.197985
173.096191	39670.542969
173.109879	80.215118
173.113205	35.72694
173.455933	11.05882
173.478958	24.344849
173.487228	26.123112
173.836975	32.054276
173.929047	32.011391
173.982147	10.173438
174.116684	10.770792
174.299118	15.003165
174.677872	25.350719
174.841629	38.133053
174.878265	22.763201
190.10907	96.251984
193.13353	565.790649
365.223755	1651.038818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217710
PEPMASS=492.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU125530 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1
INCHI=InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
INCHIAUX=LYXKFNHUJJDTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217710
SCANS=6227
44.049171	257.610199
55.054024	524.17334
56.048786	310.863678
58.063812	178.757584
58.070877	32.997414
69.069885	165.473602
70.064568	599.411011
72.08033	109.484573
77.038513	331.26767
79.053772	85.346642
83.058487	39.73317
84.08033	213.492706
88.976906	98.140755
91.054985	25.407125
92.049927	56.252163
97.075836	96.440063
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98.095558	1592.193237
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102.033478	149.002747
103.051811	42.564438
104.049141	391.19046
104.06179	36.426052
105.032509	491.903992
110.096809	186.541702
113.013199	65.569504
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119.035988	140.246292
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120.045097	444.476288
121.026047	63.556839
121.100174	33.873436
125.014961	42.5522
128.025391	48.889294
130.040268	557.798218
132.043671	530.232849
140.025192	174.967896
142.990097	133.990021
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148.039825	136.234818
148.075333	55.130127
149.083145	56.116135
150.060654	46.398602
156.016785	78.069389
156.021973	117.480057
162.054596	37.646473
165.996231	555.135864
168.019928	33.698498
168.995041	694.241882
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170.013351	80.244568
176.070816	609.964355
177.078323	2236.837646
184.006516	2948.67334
184.016083	698.173828
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196.006119	5172.455078
196.020493	16.275671
198.001404	122.37532
198.031189	225.88205
200.026749	23.47797
203.092148	89.70015
211.037628	86.505211
212.04689	2287.822021
212.055527	113.770821
212.065582	37.915318
214.042435	307.183868
224.047836	116.470505
226.048218	22.311068
226.063324	72.137627
238.052338	1704.055664
240.080185	18.792677
252.056793	46.237694
252.06572	674.851379
253.08075	21.958738
255.068451	34.842888
255.088913	312.621307
257.085327	147.498169
267.08313	70.020859
267.092865	70.500999
281.09549	4965.368652
282.089539	68.188972
283.083191	53.480976
293.090851	106.452141
295.110168	531.735779
307.10672	28.890606
307.114746	115.781998
309.136017	479.079895
490.121124	335.641113
491.761871	38.524406
492.114471	149.906235
492.135681	23775.560547
492.16275	166.582306
492.871124	42.638592
493.029938	17.984112
493.187225	37.304565
493.210846	15.294169
493.38974	12.410753
493.721222	12.135663
493.832886	18.692091
494.097534	29.580202
494.161316	42.837822
494.205505	22.518875
495.736359	20.193651
496.29657	11.556734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217711
PEPMASS=329.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levomepromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217711
SCANS=6228
27.031593	13.269876
42.033409	542.231079
44.049244	188.022415
55.053085	138.572464
56.049446	202.423782
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58.033997	42.269054
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71.072739	246.290253
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84.079727	12.570454
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100.111328	9779.139648
100.119835	113.766785
100.124557	92.256218
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115.053574	97.23774
129.069168	23.187311
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166.064056	179.319946
186.038147	235.444382
194.059982	46.584583
195.064697	36.321938
199.045181	276.324005
209.077209	15.452051
209.083359	92.487267
210.038666	39.72155
210.0914	1571.483154
211.047287	25.684072
212.050919	50.402718
214.031738	94.309334
215.035141	33.87299
218.096085	30.970175
227.03894	520.152222
228.039429	21.194649
229.055847	969.191162
242.063278	3187.14624
242.086868	48.535603
243.063354	221.653763
250.123154	99.390114
251.131104	230.165329
253.093582	78.605209
284.102386	31.221704
284.110443	472.98819
329.167572	226.557526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217712
PEPMASS=412.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTC-801 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1
INCHI=InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
INCHIAUX=VTGBZWHPJFMTKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217712
SCANS=6229
30.332254	10.500826
77.037346	20.383612
116.048149	65.731133
119.046219	31.061071
130.063843	25.963121
131.072906	84.886223
146.083649	256.792938
157.07489	32.688892
158.084137	566.181274
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159.09166	2627.329834
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160.089828	28.976339
162.088608	27.912422
173.093765	93.341255
175.084854	45.331383
182.070801	12.429805
186.102478	79.828369
187.106308	28.813061
200.081741	4757.513672
200.089874	19.207644
200.097046	111.152481
218.118347	23.149485
232.094299	17.479616
232.112625	97.801529
239.106125	45.944702
245.104156	79.793701
246.115372	1735.271606
246.126221	19.891232
247.113434	18.111719
247.122986	7903.083496
247.139908	87.12075
247.260956	11.599847
248.147186	15.811575
248.333969	13.152461
248.497971	15.087138
249.117783	11.356363
257.107574	369.674805
257.112946	15.039037
262.110291	33.17318
262.133881	2762.477295
262.156067	13.861556
263.149109	46.977261
264.145905	17.313704
273.102844	16.312471
273.12439	112.230919
274.102112	14.077877
274.110504	1024.287354
274.133392	1174.802002
275.119568	105.6549
275.131714	30.814047
285.21286	18.439112
290.12912	4997.014648
290.138153	86.516541
290.146027	32.661217
290.151123	22.042318
291.120667	112.54924
291.136658	17824.996094
291.156677	105.24897
291.16394	15.629065
291.183167	23.800718
291.891113	15.43647
292.032837	23.608801
292.11554	21.246168
292.150726	15.256579
292.369598	18.609068
293.698242	12.936588
412.202209	1669.838989
412.221283	42.129299
413.194366	14.086515
414.215363	19.320824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217713
PEPMASS=460.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUAZACORT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3
INCHIAUX=BYZCJOHDXLROEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217713
SCANS=6230
39.023048	67.428513
41.038033	59.228817
43.017361	1448.472778
43.020927	70.790039
55.052956	67.817474
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60.043854	382.887634
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69.071251	58.409702
72.044487	135.896942
77.0382	74.234306
79.054466	173.412506
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83.048737	75.629723
84.044762	117.042297
86.059692	427.965698
91.053841	287.741364
93.069382	528.240173
95.084892	106.474556
96.043503	2277.437744
97.027519	708.117981
97.041946	106.96032
97.064919	124.612572
97.08522	51.303185
98.059799	217.052109
100.038979	485.462799
103.054497	63.219894
105.070457	418.617279
106.066162	66.246429
107.048576	153.05014
107.085754	178.585831
108.079666	129.013809
110.059418	166.651581
112.037758	69.539299
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121.064583	3495.59375
123.058411	105.825233
123.080009	88.035042
124.038887	4005.335449
126.05574	127.192673
128.063492	66.345505
128.070084	52.596729
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131.084808	257.121521
133.06366	300.854492
133.101822	111.853508
135.080093	700.808899
136.076401	56.063015
138.054962	834.031677
138.063629	98.372482
140.072693	51.593376
141.068329	89.837387
142.049576	4372.375488
142.058167	79.966377
143.084946	187.407944
145.06488	371.427002
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147.07962	1648.547241
153.073227	68.953995
155.085556	79.872673
156.065216	181.221817
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161.09584	62.65934
162.091232	101.930557
163.075455	65.243912
169.06488	87.462608
171.081253	165.571533
173.097	271.139771
175.092102	81.907288
179.086197	168.978882
183.077438	69.391624
184.058807	345.096252
185.094391	98.713104
187.076233	74.705276
187.111694	83.30526
197.096207	142.898499
197.135422	54.205341
205.101639	58.342712
209.097458	138.522202
209.131485	67.691444
211.114166	94.046425
213.125946	313.338318
215.143188	74.791245
222.103699	77.635948
223.112534	499.723969
225.126801	308.354767
227.142136	89.785774
229.152725	53.259521
235.15007	72.065872
237.12677	249.135834
239.143463	291.95163
241.122375	95.287209
243.136841	68.850365
247.115341	65.13047
247.149078	60.402084
248.11795	129.143997
261.122528	128.347519
261.128845	57.777168
263.14328	391.205719
265.123749	57.604515
275.145081	284.251007
279.138977	51.9426
280.168335	76.422867
281.153198	170.315567
283.132507	57.627735
283.151398	63.75703
291.135376	72.911751
292.171021	109.462067
293.153412	316.857452
303.140564	86.320152
310.180237	82.804184
320.164429	194.995499
321.148407	187.845474
330.186493	2100.238525
338.175079	90.816643
340.169952	52.812637
358.181213	501.422913
359.166534	76.265297
376.193451	167.213593
380.184235	198.955307
382.178558	84.687332
398.195923	122.494202
400.191895	1967.055664
418.203339	6338.547852
442.208435	126.622108
445.188873	177.652206
460.213562	13064.999023
460.242798	74.00103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217714
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2
INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217714
SCANS=6231
42.033821	37.296661
44.048916	897.369812
45.048172	16.820673
55.054192	97.827927
56.04895	40.86235
65.037544	203.339188
67.053574	989.650391
68.04847	180.369461
69.067955	44.168091
70.064606	55.210445
71.048859	27.612246
77.037827	95.822372
79.053436	305.524872
80.04892	128.371323
81.069832	44.050449
82.064148	58.471722
91.053429	11338.462891
91.063797	178.804337
91.51609	21.420546
91.669411	11.632734
93.069672	230.499069
95.085732	37.943882
103.053612	40.173428
105.069374	315.90744
115.053291	245.476349
117.054802	12.457579
117.06884	418.109955
120.079521	19.375187
128.060669	175.105606
128.066757	38.396523
129.069458	1322.670898
131.084351	29.642088
132.078644	50.376965
141.069	551.348633
143.0867	148.123352
153.068451	26.717541
154.078201	235.468124
169.101135	1672.571777
171.116211	418.104858
172.125061	29.317371
183.117859	31.53089
184.121475	38.795345
200.143677	2032.315308
200.165192	15.625884
201.149323	74.649734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217715
PEPMASS=393.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC3C(=O)NOC3=O)cc2)nc(-c2ccccc2)o1
INCHI=InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)
INCHIAUX=QBQLYIISSRXYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217715
SCANS=6232
43.017818	263.504822
79.054901	101.290672
104.048111	398.64505
186.09079	332.894104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217716
PEPMASS=408.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Paliroden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1
INCHI=InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2
INCHIAUX=CNEWKIDCGDXBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217716
SCANS=6233
103.052795	795.141479
115.053627	161.267075
141.069733	462.643372
153.068619	694.909363
165.069397	2704.244873
166.077332	5339.088867
166.086014	412.938202
178.077911	1240.70813
178.088013	98.220093
181.101105	17273.863281
181.119049	70.481331
193.101212	1507.617065
195.105118	38.775143
210.12793	6178.213867
210.139557	44.54073
240.098541	47.08202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217717
PEPMASS=435.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DXC2E2ID76 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C17H12Cl2N6O4/c1-29-7-11-22-23-15(8-3-2-4-24(28)6-8)25(11)14-12(19)9(18)5-10-13(14)21-17(27)16(26)20-10/h2-6H,7H2,1H3,(H,20,26)(H,21,27)
INCHIAUX=IEMAQDHGZOPMNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217717
SCANS=6234
172.968369	100.080917
219.068085	79.831787
255.042404	93.228539
264.01062	100.792053
294.039032	35.952438
295.044464	122.047562
301.002319	147.685608
323.045288	524.266724
328.999451	1791.626099
330.996887	643.189575
350.031464	70.415894
351.038757	327.502136
358.989716	121.161827
403.009979	634.138794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217718
PEPMASS=311.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desloratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2
INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217718
SCANS=6235
82.064804	160.124847
92.048714	133.044968
131.071762	81.557045
144.081146	147.190628
228.058029	133.54364
229.0634	278.266785
230.096985	250.999283
231.105972	373.573792
241.089767	67.937576
243.10405	959.193054
246.128418	385.448944
252.056625	382.339203
253.063324	603.271301
257.120667	287.165741
258.128204	2975.526855
259.135742	18657.019531
259.153625	113.048317
260.185059	35.775173
265.064392	311.065765
266.072693	657.15387
267.08194	1797.609131
268.080627	234.169098
270.104034	130.269791
278.073303	269.439606
279.080719	3582.35498
281.081421	248.082855
282.104797	6008.353027
284.098389	243.767761
292.090149	631.945251
294.104218	7144.26123
294.126953	114.453003
309.112823	196.504669
311.131165	696.901855
311.141113	118.539642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217719
PEPMASS=485.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373215-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)
INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217719
SCANS=6236
41.038029	117.693344
42.033363	465.144897
44.04884	119.007515
54.033623	318.311218
56.049248	1333.393311
57.032806	131.529572
58.029408	196.411392
58.065334	456.743408
68.048737	379.772217
70.028267	90.307938
70.064491	3334.844482
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72.079216	245.040436
74.01696	67.983536
75.022102	102.051369
81.057327	124.588661
82.064568	3472.348389
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84.069641	89.40049
84.079956	2314.776367
86.06012	126.901398
91.054436	73.828491
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100.075127	1049.001099
103.055176	85.888931
109.075233	3966.009033
111.091621	275.951202
112.074837	775.433411
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114.090881	1996.63916
118.063332	97.120094
120.077141	100.129295
120.082527	85.246513
121.04464	107.167969
122.03936	153.099396
123.023315	23295.304688
123.035484	694.223938
127.084694	189.760345
129.068054	121.144539
129.102783	238.050079
130.040604	88.203529
130.065231	448.98999
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132.080856	404.018219
133.064163	563.329712
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147.044174	84.097542
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148.074875	162.420502
156.080505	174.662445
157.065216	182.512115
158.059875	460.928192
160.076477	335.115082
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162.05455	275.551331
162.090332	471.889709
170.06337	199.42276
170.095459	194.91214
172.075424	1040.84729
173.069336	134.790222
174.055511	866.195068
174.090439	552.267151
176.071045	78.632927
183.069168	131.087753
184.075546	375.343018
186.091904	503.446808
187.086975	79.740723
188.070419	294.595642
188.107895	147.968643
190.087799	665.270142
198.091934	272.590729
201.100189	271.817444
201.111969	68.671944
202.086441	1151.244385
202.108963	469.401672
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212.098679	85.508438
213.103561	102.423363
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215.116714	96.160133
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225.10289	79.474602
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227.11673	180.382935
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230.10495	2274.864258
231.112442	237.073044
231.14534	84.90979
233.12941	229.501785
239.118729	75.928391
240.12677	569.063232
241.133789	7529.436035
241.148102	244.916443
243.133591	83.432236
245.12265	67.213234
245.129929	474.038879
247.105789	96.531921
247.145264	179.373383
257.152039	367.037628
258.135803	567.916687
259.105957	100.93045
259.143951	1175.432129
260.115967	787.695435
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261.160706	1972.481201
270.161163	161.919357
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271.144012	7681.843262
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286.15451	272.094421
287.122345	182.19783
287.130035	137.593155
287.139404	132.63942
287.160736	378.508423
289.154968	19791.863281
289.175659	102.039421
295.090302	75.799362
302.187592	282.989502
311.121338	131.591797
316.166656	186.349731
317.135925	178.943665
323.121155	293.114349
325.133118	92.077347
346.176056	1956.661377
350.131042	86.135468
351.137756	873.826294
352.146454	99.604195
366.16449	84.99144
379.169922	164.833557
381.147095	471.432648
410.18866	2603.460449
428.199036	105.495842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217720
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217720
SCANS=6237
43.017788	492.799316
54.03336	128.874878
56.012344	105.720985
56.048965	3416.196777
96.01812	66.656319
118.019775	119.947647
127.034897	5469.245117
127.043434	146.420776
134.03981	387.284454
134.046768	126.338608
137.032761	247.548599
138.026978	984.060181
145.025314	599.106384
150.026474	328.669434
151.036102	436.54184
153.036438	169.875153
154.045609	4495.267578
157.024353	137.064377
165.038422	171.152832
171.04155	971.486145
174.052399	15587.348633
174.883408	23.076349
176.044846	255.303329
193.069489	9023.745117
193.083878	70.75811
199.035767	64.682732
219.049545	231.870468
235.080017	6210.437988
236.090118	98.497986
391.099091	884.970581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217721
PEPMASS=422.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Givinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2
INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217721
SCANS=6238
46.063728	104.0
85.797485	74.0
96.465218	11.0
99.116394	82.0
101.653023	68.0
105.028168	98.0
111.07972	90.0
115.057693	73.0
119.035385	104.0
120.043388	576.0
128.059418	35.0
141.069656	423.0
143.084991	229.0
153.069748	406.0
153.952133	51.0
154.077881	6568.324707
154.094421	84.0
154.859634	30.0
155.066879	70.0
155.237091	22.0
165.674713	11.0
168.082199	497.0
168.091187	12.0
169.090302	135.092499
170.209457	32.0
171.079376	100.0
186.091507	6071.986328
186.125793	33.0
187.106308	80.0
187.177216	15.0
187.288971	13.0
188.057098	42.0
188.091553	88.0
194.897156	21.0
197.081818	110.0
273.114044	100.0
274.962616	14.0
287.121033	109.0
305.130493	1304.817627
306.159546	13.0
306.439941	37.0
309.096069	70.0
323.189331	46.0
337.189972	82.0
349.121124	88.0
422.222595	114.0
552.286072	21.0
574.420776	11.0
755.037781	20.0
949.300781	11.0
986.927185	11.0
1056.395386	11.0
1062.304688	11.0
1151.706299	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217722
PEPMASS=410.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL54625 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O6/c1-12(25)21-9-15-10-23(19(27)29-15)13-2-3-17(16(20)8-13)28-14-4-6-22(7-5-14)18(26)11-24/h2-3,8,14-15,24H,4-7,9-11H2,1H3,(H,21,25)
INCHIAUX=WNMIAFVZPGVGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217722
SCANS=6239
42.034569	78.605148
43.017448	43.442932
55.053669	250.297104
56.049076	815.519897
57.069332	30.364748
60.043739	78.176971
67.053474	173.84053
69.071327	29.234913
80.048309	68.57531
82.064491	414.142548
83.990211	11.838329
84.032722	40.123314
84.080193	6931.830566
84.091835	39.272423
88.038719	512.490784
96.080635	574.263611
96.086952	43.870682
98.059074	41.07193
98.978699	22.739244
100.039589	31.781834
114.091026	33.966309
118.065109	53.341728
124.074623	102.161766
127.04303	14.351674
142.085724	1772.571411
142.102783	15.545357
146.060074	91.656311
166.066116	143.368469
227.084229	105.332649
269.089386	36.042305
307.145599	50.724606
313.11911	56.618626
323.142944	26.710142
368.162567	970.317932
368.180725	23.81576
369.158661	48.705452
410.171387	410.139862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217724
PEPMASS=446.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metopimazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1
INCHI=InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
INCHIAUX=BQDBKDMTIJBJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217724
SCANS=6241
42.032925	253.678604
44.011959	69.977448
44.048435	69.019775
55.053505	610.439819
58.064079	173.861053
67.053749	68.657646
68.047935	120.702751
69.033325	70.957207
69.069244	448.922394
70.064331	815.558167
70.071793	99.194199
79.020988	18.682375
80.048836	78.623322
81.068298	104.120117
82.064201	641.395447
83.047379	69.897392
84.052658	97.277267
84.080681	760.669983
86.095619	75.531013
91.054291	88.399818
94.063972	126.666458
96.042839	46.855789
96.079849	3283.194336
97.064247	39.124989
98.059441	3647.467285
98.069969	110.158363
98.095818	4688.425781
98.109314	76.273674
108.080269	521.324707
112.074654	2432.905762
123.105072	83.542595
124.075333	1430.132812
124.111702	1291.694458
126.083588	56.435318
126.091095	7909.811035
126.102196	108.307693
127.085373	437.873566
138.997803	81.849136
141.101593	18628.830078
141.11705	87.675301
141.185333	47.898373
152.107391	879.904785
169.133698	7323.792969
201.124878	17.574919
211.043961	153.169403
238.065628	39.400295
239.076141	782.821167
259.062805	45.781189
277.021301	114.293518
290.031403	1335.144165
304.041687	49.088856
305.053864	74.067749
318.060608	81.533295
319.068573	196.616577
350.141449	27.574728
401.13681	60.73032
402.141205	123.874481
429.129608	3570.787354
446.156433	3120.5
446.180023	111.797752
446.195496	74.096985
447.162811	3248.265625
448.172577	578.171814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217725
PEPMASS=304.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flumazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217725
SCANS=6242
42.033531	2614.035889
42.037769	57.035328
43.017826	18.580278
52.017181	108.303055
54.033146	100.020767
56.048798	65.77578
66.032982	55.032696
81.043701	288.914246
95.026886	88.298058
95.037025	55.892334
96.022591	60.443615
107.028992	139.949158
121.043114	106.819267
122.016129	50.130737
122.039711	750.306091
122.049568	42.198364
123.024803	21.599821
128.049408	80.222862
132.024536	825.423462
134.039322	2156.902588
135.048035	39.743214
136.054459	220.658447
138.035156	49.096943
146.039337	207.9086
148.019562	171.22229
148.055237	1260.004395
148.068573	69.900085
150.036392	40.33345
150.409592	12.327945
152.048798	37.452637
155.061569	128.760071
159.032578	111.407883
160.019424	109.697403
161.048828	57.568592
162.035431	2187.450684
171.036392	71.573196
173.05043	1152.307861
179.061569	138.699539
187.03064	99.513481
188.014481	51.813725
189.045639	2389.17041
201.045883	935.133423
202.078323	131.158157
203.062576	534.697144
207.055191	61.701244
215.02507	208.431061
217.040878	7169.389648
229.040207	2726.118164
230.063583	59.163479
230.072495	1347.779541
230.081512	52.575832
231.071625	49.136192
233.031586	19.853432
233.034912	176.126434
241.040985	692.765381
258.067169	16559.630859
258.086273	51.400898
259.057587	131.708099
259.095947	20.051052
259.971039	37.898998
276.078094	2435.171631
303.132141	161.346298
304.111786	30.74118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217726
PEPMASS=612.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydroergocristine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
INCHIAUX=DEQITUUQPICUMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217726
SCANS=6243
44.049068	962.385986
70.063904	147.245117
83.048843	127.572716
91.054298	72.79393
98.058624	147.829865
127.085144	95.642639
130.064789	77.720573
154.064407	251.615997
155.075211	36.707676
156.080811	223.087524
167.071457	29.903791
167.089767	11.759008
168.075119	41.065678
168.080597	1796.611938
168.089874	64.877411
170.093216	42.66687
182.095657	216.055847
185.106689	31.518587
185.115097	50.164021
187.124146	17.527388
192.080048	88.202316
194.096786	313.785492
195.105133	492.23764
197.107819	88.147278
197.119675	39.50774
198.112137	60.240257
210.091599	1362.974487
210.1082	37.180176
223.121185	57.047169
224.123352	60.417034
225.138641	1450.659546
226.148895	133.7117
235.122131	20.977318
237.136719	106.307167
239.113922	29.785357
243.112259	33.865391
244.120651	20.006449
253.133774	3397.378418
270.160522	18381.685547
270.308533	13.875634
271.145721	100.241783
272.170135	56.927605
295.154327	15.924235
307.140167	12.923934
309.130371	21.157339
322.191528	359.546661
325.154999	530.863403
325.158752	85.845291
325.162292	44.989178
326.152069	25.012556
350.186951	2180.041992
350.197815	78.87664
566.315613	95.508713
594.30896	137.893387
595.314575	15.778097
612.317688	948.141296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217727
PEPMASS=425.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162226 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1
INCHI=InChI=1S/C24H25ClN2O3/c1-16-8-9-19(24(29)30)14-22(16)17-4-3-7-21(13-17)27-11-10-26-15-23(28)18-5-2-6-20(25)12-18/h2-9,12-14,23,26-28H,10-11,15H2,1H3,(H,29,30)
INCHIAUX=OIDUKCQXSLVEJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217727
SCANS=6244
42.033592	369.719818
77.03727	182.110336
89.038933	124.798141
91.053459	482.543945
99.000244	61.113636
101.037621	71.904671
102.045853	102.168991
103.053696	2187.983398
103.061462	191.963135
103.066917	74.831718
115.054268	907.804504
116.048096	104.522034
117.05648	863.608521
117.069443	1333.595459
118.058418	58.993156
118.064865	1149.682007
118.078613	23.576616
119.072647	1192.349243
125.014893	3902.402344
125.025406	56.182259
126.025398	13.531706
127.012711	417.079834
127.027565	40.924572
127.053772	337.575806
128.061722	1181.72998
130.064651	2312.580078
130.083298	25.340832
133.087189	75.795998
137.013351	73.78717
138.010498	233.106888
138.023575	260.17157
139.030823	1042.473999
141.026688	205.707794
141.066498	41.976612
143.060699	85.326096
143.073593	75.005974
143.084198	77.02346
144.080597	1252.205811
144.090759	23.227005
145.064056	104.44503
145.088272	1282.998779
151.019165	184.489761
151.030624	1529.946289
152.025314	601.980835
152.061005	299.222443
153.046661	251.617584
154.020721	26.160831
154.04155	2038.86853
154.077393	48.820206
155.058517	40.66486
155.085358	106.443283
163.030991	200.218201
164.02623	226.564682
165.069702	165.313416
167.072433	113.315056
167.085022	348.462891
168.056961	175.684601
178.040329	173.090988
178.078079	454.474426
180.057449	8784.008789
180.079742	353.465118
181.077911	22.479488
181.107025	62.142845
181.223999	20.178726
182.053787	761.399353
182.074966	46.65184
182.139252	12.122491
183.099792	51.887508
191.072861	49.781361
192.08226	210.702271
193.088242	566.45636
193.102081	54.44685
195.104019	1189.325073
198.067749	1268.852051
200.066437	46.322124
206.097733	122.821098
208.111908	1233.167847
208.123932	23.942659
210.088776	25.564581
210.127838	2057.924561
218.097443	323.062897
221.083496	49.863506
224.070114	61.758495
227.094788	67.665276
228.098053	35.897705
234.091721	558.404968
234.101166	25.095701
236.107254	402.297241
239.092484	270.830414
252.099869	436.700165
254.117798	19426.162109
254.130234	45.355648
254.137756	107.051193
254.156555	14.944845
254.996536	21.544981
256.503326	16.814829
268.123383	38.254513
281.128296	141.008789
346.092438	20.432484
365.114044	34.118225
366.111908	51.734295
389.144196	253.807098
407.149597	288.95874
409.152405	73.000626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217728
PEPMASS=377.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorometholone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3
INCHIAUX=FAOZLTXFLGPHNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217728
SCANS=6245
43.017647	1345.272339
55.017662	79.461823
55.053333	163.878784
77.037354	104.412926
79.053383	162.090088
91.054214	790.515503
93.069214	573.595154
95.050049	193.626266
95.08503	275.816162
105.070175	516.931702
107.089714	149.724045
115.054039	253.644028
117.071335	351.199524
119.084045	460.597137
121.064095	871.513367
125.059273	142.96283
128.05983	93.911919
133.102722	163.861008
135.080978	1868.438232
143.08255	131.250504
145.100586	272.416962
147.081146	437.565643
147.118942	92.461823
159.07959	360.599152
161.09584	563.631958
170.104965	114.788681
175.112885	70.498993
185.095749	196.91394
191.121445	117.362022
196.085968	113.113533
199.117752	108.663429
209.096252	108.412926
211.112396	97.0
222.103775	233.479584
237.124405	446.856293
239.142929	180.823837
241.157959	121.025452
251.142639	509.503479
253.158508	224.869064
261.127533	167.602814
277.15799	222.771606
279.175171	1345.149658
281.154785	139.890503
295.169647	112.303421
321.183533	176.009705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217729
PEPMASS=418.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217729
SCANS=6246
43.017483	51.698074
123.024902	106.930412
137.057877	18.385939
154.008011	70.005913
175.990753	72.669495
189.126907	36.226929
224.072586	10.600959
226.062134	42.214428
234.060318	150.272705
239.034409	77.795876
239.042068	27.629646
244.018204	35.834236
252.069168	1449.528809
252.084244	39.417847
253.082718	58.525627
257.029358	91.967026
259.04245	114.228798
260.027252	447.47522
262.028381	51.033894
267.033081	46.230854
269.025818	385.128174
270.033478	43.722233
271.023102	163.987946
282.115814	16.08321
287.037872	1550.398804
288.048492	97.844765
289.047485	49.994831
289.055725	187.715225
297.026917	27.185194
298.062347	38.397156
315.033173	6746.094238
315.062653	11.383761
316.058105	72.149208
317.021729	47.283981
317.028717	914.931702
318.065308	15.900427
318.674774	10.034621
341.011169	189.683167
341.019379	168.522217
343.010406	79.053596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217730
PEPMASS=440.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217730
SCANS=6247
79.020897	39.365791
79.052132	27.565489
81.06739	39.999741
111.079712	24.165773
113.058289	30.338068
159.112411	16.818701
209.079224	26.476858
337.010529	73.357368
355.029816	31.675425
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217732
PEPMASS=275.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300762-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)CCCCOCCCCC(C)(C)CO
INCHI=InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
INCHIAUX=ULDZFCNXQRYRSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217732
SCANS=6249
23.049202	28.646782
37.006859	80.900246
39.022339	616.046814
39.024513	160.936096
39.028843	11.284627
41.038082	1180.046021
41.044846	25.297733
43.053528	71.078865
45.033146	120.457825
53.037861	66.556358
55.053661	2857.956787
55.059303	33.315239
56.334896	11.18215
57.06921	175.14238
59.049129	105.874794
67.05349	136.99585
69.069206	5501.874512
69.07618	123.179283
71.085426	26.658518
73.063774	75.919777
79.053467	48.530537
83.0849	162.419785
85.064377	40.165588
85.100479	28.643841
111.116295	273.32489
129.126099	62.462212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217733
PEPMASS=422.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126059-69-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3
INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217733
SCANS=6250
43.017437	157.223328
71.011627	642.777954
79.020508	36.108448
79.054237	69.526329
89.023216	137.492233
109.044479	47.96862
132.043625	89.193436
182.060349	124.198929
220.067627	47.618202
221.077896	53.082603
228.079865	27.641361
250.064484	457.421051
257.075623	55.590046
264.075714	41.263817
276.070587	117.779709
276.081696	17594.982422
276.102844	73.161362
276.346863	11.127302
277.06311	23.072176
277.10376	48.043999
278.095978	174.19664
278.100067	27.920162
287.078461	42.253414
288.07724	44.131062
290.096619	53.324665
292.110901	659.093567
298.100433	164.860977
301.090424	184.737167
302.097809	468.332886
315.104401	73.534698
316.113312	2882.772705
318.128418	305.600616
320.108032	64.102745
326.099518	75.604973
344.108063	240.949249
362.121063	279.374359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217734
PEPMASS=444.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126059-69-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3
INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217734
SCANS=6251
38.922699	11.0
43.008812	108.0
85.062927	15.0
85.806206	11.0
97.064667	122.0
103.51899	11.0
109.121887	11.0
112.46788	11.0
122.802032	11.0
191.916962	11.0
210.802155	11.0
223.133942	84.0
263.036682	11.0
301.107513	57.0
364.14917	119.0
367.173523	87.0
383.155853	92.0
402.113556	111.0
417.979767	11.0
427.382507	12.0
444.158478	93.0
541.655884	11.0
649.816406	11.0
770.060303	11.0
771.769653	11.0
778.83783	11.0
780.118225	11.0
937.684082	11.0
980.956177	11.0
1038.624634	11.0
1087.307739	20.0
1115.474487	11.0
1129.534546	11.0
1156.102417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217735
PEPMASS=475.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTS-653 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1
INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)
INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217735
SCANS=6252
66.032631	42.434017
92.049248	363.310791
94.064049	64.735466
103.053825	77.416687
110.059959	116.08284
120.079582	45.903389
128.048431	72.39859
130.066452	70.839447
131.072205	79.041618
133.075607	416.250793
134.059738	42.083946
145.076187	360.281433
145.08699	46.573551
146.061234	47.663731
151.086258	53.419579
169.076782	72.043465
170.083572	289.428741
181.073685	58.662098
182.083542	420.519775
194.085663	112.475876
197.071167	68.116096
198.078766	579.911987
209.107056	260.33548
211.08873	24.54698
219.034943	43.278522
221.108902	82.85717
224.097549	36.325562
225.063721	56.269642
225.067993	258.296722
226.073349	1715.639282
227.119583	56.184086
237.102859	140.292831
239.083511	119.50695
239.110901	53.133846
239.118546	747.584961
253.097061	207.093536
255.110626	72.803848
257.126587	473.074066
265.097198	862.064697
283.107849	5608.12207
283.127472	53.28373
399.10202	46.162495
439.141479	75.242485
457.148773	1864.418213
475.159576	1287.564941
476.175293	174.27652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217737
PEPMASS=444.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nevanimibe [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217737
SCANS=6254
29.672199	11.0
79.434532	11.0
116.053818	124.0
146.318451	11.0
148.844635	12.0
178.361786	11.0
247.896072	12.0
256.063293	11.0
315.834015	11.0
341.791168	11.0
344.173401	113.0
391.703522	11.0
399.061249	11.0
424.439392	11.0
444.298431	794.910522
445.795135	53.0
446.488464	12.0
446.697571	32.0
494.564087	11.0
565.690979	11.0
618.353455	11.0
647.464355	12.0
647.496338	11.0
738.181702	11.0
806.125427	11.0
827.563416	11.0
846.264587	11.0
859.326904	11.0
905.530151	11.0
1069.914795	11.0
1239.80603	11.0
1265.596191	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217738
PEPMASS=422.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nevanimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217738
SCANS=6255
43.215096	31.711666
53.037685	101.62281
55.053619	169.970398
56.049461	583.825928
77.038002	137.871185
79.053467	1295.502563
81.069321	10507.630859
81.076637	231.707855
81.735458	19.672382
90.047478	97.25058
91.053627	284.428925
93.06916	182.630356
94.064186	1364.608276
94.07225	71.313957
98.095825	17310.865234
98.105804	170.914764
98.110535	76.677742
98.565331	14.719132
99.092598	53.672432
99.369942	11.100893
106.065002	210.844162
107.07235	944.545044
118.065475	547.102295
120.045044	121.078018
120.079956	762.996216
121.095375	122.613556
122.09594	4288.314941
122.108025	46.318047
130.063614	83.683609
131.071762	68.603004
132.081238	209.395691
133.087158	271.518524
133.883636	21.814852
134.006195	52.20089
134.075119	113.183441
134.083923	86.834305
134.095978	61417.453125
134.102753	85.327156
134.11084	597.682922
134.433807	43.810665
134.574219	23.748518
134.659409	10.388157
134.666519	34.438431
134.790115	26.585499
134.812378	38.463314
134.891846	17.18622
134.913742	16.120506
135.024628	21.358704
135.063858	39.549183
135.132736	23.828293
135.301376	23.659855
135.450424	20.856087
135.785553	28.604496
136.090729	16.401793
136.11026	588.683716
137.070099	1609.865723
144.081223	506.983307
146.098145	93.364166
147.10347	1139.078613
149.070816	124.496269
150.092743	79.382698
158.096817	191.178711
160.111893	2343.584717
162.092407	102.641731
162.12915	55.5187
172.111603	178.979813
173.124741	54.745205
174.128799	439.558044
175.09436	44.689224
179.117538	345.997833
186.128662	192.679123
187.136765	305.835876
191.117935	166.381973
192.121536	39.206295
201.156693	29.914455
201.93689	36.408947
202.129654	23.288786
202.159088	20110.597656
202.175156	102.755554
202.35321	16.424728
204.137054	210.503922
204.947876	14.476006
217.132599	104.406342
221.164886	93.269707
245.16481	226.589523
259.179565	1484.401611
301.227631	1535.28772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217739
PEPMASS=384.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217739
SCANS=6256
43.017052	207.0
56.049129	2033.0
57.032555	99.0
58.065556	130.0
72.04335	281.0
73.088264	11.0
82.028229	139.0
98.059074	86.0
99.044479	103.0
109.041512	141.0
119.071373	125.0
120.693008	34.0
121.572868	11.0
122.224876	51.0
123.114479	211.0
123.166061	76.0
126.055374	84.0
138.078583	11.0
138.089645	79.0
141.065918	142.0
148.07724	130.0
151.114288	80.0
157.1017	142.0
159.042831	113.0
164.073441	91.0
166.065109	73.0
166.072998	95.0
166.079285	56.0
180.103073	582.561279
186.625381	101.0
187.777191	93.0
189.051315	87.0
189.122589	96.0
193.12207	81.0
195.139694	72.0
195.504074	114.0
197.064178	84.0
209.061295	107.0
223.037766	95.0
224.108627	77.0
225.071304	45.0
229.049606	82.0
233.057953	86.0
235.073959	96.0
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238.1082	93.0
239.066452	98.0
240.09964	90.0
250.086884	71.0
252.102768	166.0
255.063553	187.0
262.064514	143.0
262.092499	86.0
264.102509	185.0
265.045166	129.0
266.110626	264.0
266.120178	84.0
267.045929	27.0
270.075317	113.0
277.081421	55.0
278.065277	119.0
278.077454	269.0
282.110535	171.0
285.078125	114.0
289.045715	83.0
292.094604	808.0
292.116547	76.0
294.18988	11.0
295.094208	141.0
296.124542	122.0
297.068542	103.0
304.118347	77.0
310.103455	530.0
311.314575	53.0
320.088593	820.0
320.099335	65.0
320.11618	79.0
324.111176	107.0
324.117767	183.018799
326.098419	59.0
328.083923	79.0
332.52829	11.0
352.115265	1815.126099
352.138519	139.0
353.123291	219.0
355.38208	47.0
364.254059	37.0
383.278839	93.0
383.983276	28.0
384.14267	1161.0
385.136353	71.0
385.141022	53.0
844.273743	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217740
PEPMASS=406.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217740
SCANS=6257
43.019779	272.0
69.069862	96.0
71.085388	115.0
81.06945	97.0
93.071045	96.0
106.065689	102.0
107.085564	28.0
109.102203	82.0
117.561157	11.0
151.149048	86.0
173.131592	107.0
187.106308	76.0
317.247925	104.0
346.195587	100.0
347.257202	80.0
361.259705	83.0
361.271637	12.0
388.262695	115.409088
405.266052	75.0
405.297668	91.0
407.309052	173.0
433.416962	11.0
854.471924	11.0
1150.235718	11.0
1246.426636	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217741
PEPMASS=311.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desloratadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)C(=C1CCNCC1)c1c(cccn1)CC2
INCHI=InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
INCHIAUX=JAUOIFJMECXRGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217741
SCANS=6258
39.370422	120.0
41.559872	75.0
55.360493	84.0
56.046337	147.0
67.042862	171.0
75.392059	117.0
77.174065	71.0
80.048317	175.0
82.064095	1189.0
91.054657	87.0
93.058464	531.0
99.080574	135.0
115.053017	85.0
117.058029	90.0
118.065781	189.0
120.079941	111.0
123.081108	109.0
125.014053	102.0
129.069611	123.0
130.064056	367.0
139.031128	69.0
142.079239	128.0
153.072968	104.0
161.018066	102.0
163.030106	244.0
165.067017	58.0
166.07547	119.0
179.067352	71.0
180.092346	133.0
188.600266	82.0
191.086716	64.0
194.0858	88.0
199.033508	56.0
201.050522	108.0
202.082932	115.0
209.254318	79.0
214.040207	257.0
217.087265	68.0
220.096695	113.0
228.055191	203.0
228.064133	86.0
229.066071	377.0
231.105133	625.0
232.102173	57.0
238.047546	50.0
239.049393	97.0
242.072433	77.0
242.099319	106.0
243.106323	367.0
244.115005	446.0
246.116287	85.0
246.127731	590.0
247.136932	617.0
248.142883	110.0
253.066437	655.011658
255.058945	146.0
255.804459	103.0
256.123596	77.0
257.119385	241.0
258.127045	4350.927734
258.158569	140.0
258.969238	89.0
259.115875	104.0
259.135223	21370.169922
259.152496	252.0
259.566071	45.0
260.112946	60.0
260.308014	55.0
260.802368	67.0
263.05957	142.0
265.067139	165.0
265.902435	50.0
266.071838	667.22052
266.09198	48.0
266.115051	82.0
267.079773	3397.849121
267.097229	67.0
268.070953	78.0
268.109528	113.0
269.072205	109.0
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277.065735	61.0
278.07312	453.0
279.080444	3780.287354
279.09552	107.0
279.12439	74.0
279.145386	85.0
281.071655	51.0
281.080048	105.0
281.109039	125.0
281.166962	45.0
282.103363	7287.118652
282.123749	112.0
282.144867	101.0
284.092529	65.0
290.133575	100.0
292.076355	101.0
292.087708	1166.296753
293.912537	121.0
294.087952	491.0
294.103607	8856.942383
294.117218	80.0
294.137756	85.0
294.631897	45.0
294.88266	49.0
295.125458	69.0
295.651825	49.0
300.358582	55.0
309.111053	175.0
311.120728	77.0
311.131989	871.0
312.524109	72.0
404.719543	112.0
440.561462	50.0
500.611023	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217742
PEPMASS=525.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fedratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cc(S(=O)(=O)NC(C)(C)C)ccc1
INCHI=InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
INCHIAUX=JOOXLOJCABQBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217742
SCANS=6259
44.044323	78.22184
55.050247	114.742691
56.046352	508.121277
69.068489	126.140701
70.063354	1055.348389
71.071075	420.703644
84.079887	1523.863159
98.096237	6645.705566
98.10305	233.742661
98.109879	41.786922
98.137375	24.174822
98.147217	32.812702
283.152191	51.378326
398.124237	143.524704
428.173523	61.413223
454.189972	137.469452
469.201416	1960.227783
470.189087	173.08667
523.247253	38.892826
525.263855	3778.721924
525.292419	152.694275
525.313538	54.74799
527.257629	110.274284
528.323608	23.872223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217743
PEPMASS=338.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olopatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2COc2c1cc(CC(=O)O)cc2
INCHI=InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)
INCHIAUX=JBIMVDZLSHOPLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217743
SCANS=6260
42.0284	424.756958
42.03458	75.762718
42.409653	33.744919
44.044289	58.526691
44.993057	68.87146
53.035496	66.911079
55.015102	226.432419
56.046337	128.507202
58.06237	3612.866699
58.068619	152.004105
65.036415	272.800964
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68.048233	31.815159
69.032059	106.740692
70.063225	1447.416748
71.011322	136.309418
71.072243	69.508263
77.037369	1298.646851
78.759605	16.179235
79.052261	276.983765
81.068604	732.407593
82.064293	149.56282
84.079506	4122.618164
85.086884	440.869873
89.037209	60.741341
91.053406	5529.568848
91.060081	45.709564
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94.041992	164.905594
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103.053612	118.181061
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115.054359	3755.105469
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123.044022	3048.485596
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219.080185	540.196411
219.093918	46.772144
219.117203	1017.085632
219.1259	62.262894
221.096558	1365.374878
223.077728	90.517265
225.08902	130.073715
228.091629	176.440384
229.075104	31.068499
229.090927	92.597343
229.100571	1284.519897
231.080292	401.487549
232.087677	1920.00708
234.10408	1406.648804
234.118484	49.978344
236.084869	44.566868
239.106964	64.245239
240.048676	21.431414
245.097275	98.96653
247.111359	8899.770508
248.414536	34.987671
249.089355	43.65202
252.077408	436.334778
252.107712	29.801617
253.076218	60.486324
253.085938	1168.105347
253.099762	51.06123
257.094635	124.798409
265.085663	208.645508
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278.093201	56.029663
293.116608	1314.749634
308.129211	40.459454
338.175354	6232.598145
338.189819	117.393784
338.21933	24.870188
339.197601	64.644531
339.424988	31.800121
340.28714	27.473648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217744
PEPMASS=365.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=QF0301B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCC2CCc3ccccc3C2=O)CC1
INCHI=InChI=1S/C23H28N2O2/c1-27-22-9-5-4-8-21(22)25-16-14-24(15-17-25)13-12-19-11-10-18-6-2-3-7-20(18)23(19)26/h2-9,19H,10-17H2,1H3
INCHIAUX=PJOARVZMKMVACL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217744
SCANS=6261
39.0172	60.057835
43.013527	374.737335
45.029121	194.031006
56.045719	32.947853
57.032753	68.855423
65.037125	37.061634
67.05233	262.614929
70.061485	93.667496
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91.053711	4637.757324
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103.053627	1816.560059
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105.078926	116.295731
115.053558	602.274353
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117.069756	8737.708008
117.07737	67.239769
120.045364	73.467056
127.055374	306.244812
129.069733	2354.942871
130.090073	36.816887
130.849854	22.124159
131.048965	2775.820068
131.057419	87.287712
131.085342	5582.036133
132.712921	24.922157
143.086044	1575.756226
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144.883591	21.715008
145.065369	1237.782959
145.075638	52.12352
145.081314	61.035698
145.092041	105.676102
145.101303	18924.302734
145.116608	274.832886
145.410828	47.543858
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146.162415	11.516378
153.071579	152.385361
154.076523	62.471684
155.064911	37.948208
155.085159	1235.222168
155.096161	61.929897
173.045746	22.007484
173.069168	26.005474
173.082733	44.269196
173.09613	34399.664062
173.112396	397.06778
173.328934	27.749283
173.488983	11.861801
173.870773	10.33875
174.233948	24.798508
174.312958	36.170502
174.477615	16.252636
174.862427	13.856969
193.133041	281.578888
347.208801	55.596004
365.223206	1397.753784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217745
PEPMASS=492.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU125530 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2c3OCCOc3cc(Cl)c2)CC1
INCHI=InChI=1S/C23H26ClN3O5S/c24-17-15-19(22-20(16-17)31-13-14-32-22)26-11-9-25(10-12-26)7-3-4-8-27-23(28)18-5-1-2-6-21(18)33(27,29)30/h1-2,5-6,15-16H,3-4,7-14H2
INCHIAUX=LYXKFNHUJJDTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217745
SCANS=6262
35.575062	44.363422
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238.053406	1881.133545
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282.154144	28.07012
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295.110779	428.300751
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322.122803	62.802505
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492.135529	25024.363281
492.161896	171.538208
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493.104034	39.294262
493.67038	19.736521
494.158295	95.490532
494.362427	27.341961
494.488983	11.920599
495.024719	22.69463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217746
PEPMASS=329.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levomepromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
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INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217746
SCANS=6263
22.890476	26.167656
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227.039948	328.851044
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269.089233	45.965149
284.112976	428.869659
329.167877	306.498596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217747
PEPMASS=460.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUAZACORT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
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INCHIAUX=BYZCJOHDXLROEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217747
SCANS=6264
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460.193848	124.116806
460.213135	12277.705078
460.238342	95.370537
461.181671	49.062752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217748
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2
INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217748
SCANS=6265
39.01767	40.214863
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200.143387	1959.83606
200.156784	58.774391
331.226898	28.204142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217749
PEPMASS=393.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC3C(=O)NOC3=O)cc2)nc(-c2ccccc2)o1
INCHI=InChI=1S/C22H20N2O5/c1-14-19(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-18-20(25)24-29-22(18)26/h2-10,18H,11-13H2,1H3,(H,24,25)
INCHIAUX=QBQLYIISSRXYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217749
SCANS=6266
43.013004	330.080658
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104.049728	227.142532
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117.069008	34.246201
144.080902	64.102646
186.089996	307.322266
280.132904	41.603268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217750
PEPMASS=513.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-5190457 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cc3c(cc2)C(N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1
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INCHIAUX=ZIUDADZJCKGWKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217750
SCANS=6267
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1287.821289	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217751
PEPMASS=535.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-5190457 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cc3c(cc2)C(N2CC4(CCN(C(=O)Cc5cn6cc(C)sc6n5)CC4)C2)CC3)ncn1
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INCHIAUX=ZIUDADZJCKGWKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217751
SCANS=6268
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59.54855	11.0
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101.835403	11.0
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297.762024	11.0
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490.235596	20.0
520.569092	11.0
535.224365	2196.354004
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536.231873	195.0
539.106934	15.0
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763.571106	11.0
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884.65448	11.0
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952.436157	11.0
960.342346	20.0
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1135.945312	20.0
1219.848755	11.0
1248.909058	20.0
1275.303833	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217752
PEPMASS=435.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DXC2E2ID76 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1nnc(-c2c[n+]([O-])ccc2)n1-c1c2[nH]c(=O)c(=O)[nH]c2cc(Cl)c1Cl
INCHI=InChI=1S/C17H12Cl2N6O4/c1-29-7-11-22-23-15(8-3-2-4-24(28)6-8)25(11)14-12(19)9(18)5-10-13(14)21-17(27)16(26)20-10/h2-6H,7H2,1H3,(H,20,26)(H,21,27)
INCHIAUX=IEMAQDHGZOPMNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217752
SCANS=6269
131.060211	94.542099
225.968536	244.187943
227.965332	69.738655
265.024689	86.717056
284.033722	169.678238
294.029449	172.993576
294.048737	123.805634
301.003601	343.786224
304.068237	75.935211
311.031555	154.760254
323.045044	1249.695068
328.999176	3833.266602
340.998169	76.380127
347.009674	60.412521
350.029877	255.81424
351.039062	1197.570435
353.038879	306.138336
356.993866	464.397186
367.034027	261.827942
375.0159	256.222534
383.066986	61.542099
403.012482	2526.468506
405.006866	520.317688
435.040192	395.07135
437.04007	67.615501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217753
PEPMASS=485.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373215-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)
INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217753
SCANS=6270
42.028938	323.658844
54.030521	271.877563
56.046383	1558.09729
58.062347	205.513062
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82.064095	2432.541748
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91.054222	140.502304
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95.03521	137.501144
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100.074692	593.705566
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109.075722	3026.151611
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118.067047	73.320946
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176.071014	232.561615
184.074905	152.643311
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226.112198	153.83371
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229.120621	258.761261
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230.104614	1342.341919
230.138977	118.817314
240.125427	300.84729
241.13295	6310.446777
241.148895	112.176216
243.112091	58.708851
245.126862	242.056763
247.104752	122.243347
247.143967	143.631027
253.131699	63.815121
256.146881	116.430984
257.15152	165.101486
258.13504	553.843811
259.105865	63.655872
259.144531	1000.610718
260.11377	659.279175
261.159241	1286.272705
271.132385	71.600456
271.144135	5566.301758
283.089264	88.793839
286.156006	120.117683
287.126862	312.084015
287.139221	91.932182
289.15448	15476.59375
289.171478	64.441849
302.145935	71.396362
302.183929	160.251404
309.101685	60.098301
310.112915	84.351318
311.119415	129.177933
316.164154	91.1306
323.117676	291.394806
346.1763	1705.143677
351.137848	593.203674
366.162781	134.895706
379.167297	362.773254
380.17746	120.811073
381.149231	169.113617
392.178101	119.926254
410.188782	2313.451172
428.199615	70.290848
454.200317	58.964787
485.220123	65.298721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217754
PEPMASS=507.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373215-15-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)OC1COc2c(cc(N3CCN(C4COC4)CC3)cc2)C1NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)
INCHIAUX=NDEBZCZEAVMSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217754
SCANS=6271
123.02578	314.52948
410.183868	34.548344
432.170441	116.713104
432.17572	148.126862
477.191284	79.427589
507.202545	1067.817017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217755
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217755
SCANS=6272
43.01281	439.866211
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56.054005	41.545425
70.027527	127.790886
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137.03302	227.399368
138.027588	1488.439331
145.026459	402.000671
150.028641	511.639526
154.046082	4639.861328
154.061218	36.056931
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157.026779	84.785385
164.041519	86.687637
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168.036804	130.990891
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174.065384	208.450912
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176.041504	217.780609
193.069931	11702.233398
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219.049973	432.414154
235.080093	6983.82666
254.080353	247.890472
391.098022	1359.895752
391.122284	147.814133
408.125977	193.801941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217756
PEPMASS=422.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Givinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)Cc1cc2c(cc1)cc(COC(=O)Nc1ccc(C(=O)NO)cc1)cc2
INCHI=InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)
INCHIAUX=YALNUENQHAQXEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217756
SCANS=6273
72.080894	354.883881
80.048317	39.269817
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115.0541	178.426468
120.043655	922.993286
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139.051971	54.726616
141.069931	1299.788452
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152.060303	82.956345
153.069992	416.187256
154.067871	158.933548
154.077576	15769.168945
154.092117	180.482559
155.31485	46.482613
168.080307	857.294678
171.080048	390.421844
186.09111	17700.300781
186.104401	29.982546
187.003342	13.943749
187.368652	18.373497
273.114502	459.673828
305.127319	2999.42749
305.163635	28.395792
349.118195	201.709061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217757
PEPMASS=410.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL54625 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O6/c1-12(25)21-9-15-10-23(19(27)29-15)13-2-3-17(16(20)8-13)28-14-4-6-22(7-5-14)18(26)11-24/h2-3,8,14-15,24H,4-7,9-11H2,1H3,(H,21,25)
INCHIAUX=WNMIAFVZPGVGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217757
SCANS=6274
26.775026	11.0
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287.16098	75.0
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948.44696	11.0
1030.848755	11.0
1071.679565	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217758
PEPMASS=432.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL54625 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(OC3CCN(C(=O)CO)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O6/c1-12(25)21-9-15-10-23(19(27)29-15)13-2-3-17(16(20)8-13)28-14-4-6-22(7-5-14)18(26)11-24/h2-3,8,14-15,24H,4-7,9-11H2,1H3,(H,21,25)
INCHIAUX=WNMIAFVZPGVGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217758
SCANS=6275
164.070511	101.173698
291.076324	113.935532
388.162048	80.951691
432.155243	1734.924683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217759
PEPMASS=446.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metopimazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(C(N)=O)CC1
INCHI=InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
INCHIAUX=BQDBKDMTIJBJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217759
SCANS=6276
42.029713	199.294342
43.013363	25.897768
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55.014248	61.249374
55.050816	461.374603
68.047195	228.74234
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82.064064	608.717957
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84.08049	414.468811
94.064018	126.190689
96.08049	3036.169189
96.095665	73.121635
97.055031	23.002857
97.064339	108.664581
97.087364	141.365952
98.059395	2766.368408
98.09565	3848.541748
98.10733	40.442837
98.778549	10.467161
99.041496	53.633884
99.093079	19.597345
99.334007	13.815969
108.08107	481.368744
109.064453	49.308796
112.075562	2129.234619
112.087631	64.428513
112.110725	21.486889
119.08345	31.239975
122.095718	76.184036
123.092255	23.407669
124.075661	1170.95874
124.111404	1252.106934
126.091095	7212.813477
126.112251	80.578033
126.814842	16.076397
127.086205	230.973389
136.111343	118.114998
141.102112	18627.875
141.11673	327.58252
141.816055	22.912432
142.382141	12.939878
143.546997	14.624269
144.47496	10.246836
152.106583	699.638184
167.072067	50.235481
169.133484	6137.281738
169.147949	134.387833
210.037567	31.818233
211.044678	260.538116
239.076523	460.611603
240.082016	70.516113
290.031128	637.500122
291.035339	731.636108
304.045593	27.702145
318.057068	47.584
318.061768	91.255806
319.066803	36.27219
401.135223	393.702515
429.129272	2721.073486
433.37149	11.857357
434.791656	27.714939
446.15683	2891.050537
446.188965	31.267975
446.402466	20.502562
447.161957	2903.236084
447.188324	104.96611
448.152435	116.709908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217760
PEPMASS=304.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flumazenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2CN(C)C(=O)c3c(ccc(F)c3)-n2cn1
INCHI=InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
INCHIAUX=OFBIFZUFASYYRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217760
SCANS=6277
41.020599	229.57872
42.028271	2574.326904
42.031982	288.605591
43.013561	82.297401
54.030205	174.617325
66.03215	51.168114
81.043404	392.922882
85.029327	21.592667
93.042938	78.10125
94.017891	16.278572
95.027893	310.853088
107.02916	262.763306
109.042877	100.444855
110.039635	176.363785
121.044441	244.684937
122.039886	887.775757
122.046425	174.122665
123.036354	254.721237
128.049179	132.215485
132.024445	683.371094
134.039886	2092.69873
136.054886	234.584763
138.035797	85.387497
146.039459	355.388977
148.019287	384.511292
148.0242	92.433098
148.046921	80.11306
148.056137	1510.967163
148.066467	12.033155
155.061417	82.492699
161.049622	104.336601
162.035126	2274.218018
173.051117	1685.398193
174.060867	55.874466
175.059891	14.215177
175.066818	425.609039
176.049728	151.401917
179.060577	195.395523
187.029648	170.244583
188.012863	80.121323
189.045486	2655.807861
190.062347	69.136559
201.046463	782.559631
202.077286	304.702759
203.061172	1286.380249
215.024902	652.561768
217.040665	8812.512695
217.054657	108.997353
217.561707	26.263844
218.037323	114.468513
229.031219	53.490395
229.040436	3388.875244
229.0513	44.514397
229.062088	47.28957
230.0728	1808.394775
231.05629	292.152832
231.706116	13.998713
241.041168	515.193604
258.067261	22388.730469
258.085358	60.322891
258.682587	66.089409
276.077667	2350.048096
303.13205	177.037033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217762
PEPMASS=612.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydroergocristine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1(NC(=O)C2CC3c4c5c(c[nH]c5ccc4)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)
INCHIAUX=DEQITUUQPICUMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217762
SCANS=6279
44.045143	700.623108
154.064133	234.669327
155.073044	116.668892
167.084305	78.12075
168.080872	928.993225
170.097931	41.26738
180.080505	241.01918
182.094986	89.466293
187.122513	26.152828
194.096176	397.867218
196.098221	62.923882
197.109009	140.107834
208.078445	83.211349
210.091782	1019.012451
211.081726	22.421202
212.109207	68.042313
221.10791	40.366344
222.089066	90.309372
222.094986	77.012154
223.123062	66.459114
225.105316	14.934947
225.138321	927.289368
237.138992	51.380478
238.109039	103.075974
243.113525	104.233459
245.125534	33.921375
253.132706	2187.950195
255.074814	12.329374
270.159943	12009.982422
270.179962	27.770233
271.149353	109.398514
271.173401	63.012119
271.483856	18.874332
322.193176	255.921432
325.156494	352.882324
326.165161	70.981712
340.204926	55.854454
350.177734	59.24332
350.187286	1683.020264
350.200012	63.162212
566.313416	202.694092
594.300537	249.74881
612.313416	821.447327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217763
PEPMASS=425.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162226 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)cc(C(=O)O)cc1
INCHI=InChI=1S/C24H25ClN2O3/c1-16-8-9-19(24(29)30)14-22(16)17-4-3-7-21(13-17)27-11-10-26-15-23(28)18-5-2-6-20(25)12-18/h2-9,12-14,23,26-28H,10-11,15H2,1H3,(H,29,30)
INCHIAUX=OIDUKCQXSLVEJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217763
SCANS=6280
42.029053	446.03952
77.03685	189.019226
91.052902	464.382477
103.054115	1844.876953
105.069389	17.142618
115.054733	676.387817
116.048882	77.413948
117.056206	1041.548706
117.069687	1499.915405
119.072495	1184.893921
125.015099	3514.935059
127.011795	693.197876
127.054153	383.475159
128.06163	848.213318
130.06485	2123.841553
137.015289	172.344498
138.010178	150.084534
139.031158	1117.501099
143.060501	109.785149
144.080887	1400.779053
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145.065491	202.818069
151.018692	200.784302
151.031555	1304.687378
152.027481	360.610565
152.062363	365.861542
153.013992	89.555954
153.044662	330.687653
154.041565	1442.234863
156.038757	518.750732
163.032715	93.223091
165.03302	58.460922
165.070862	109.529617
166.073608	231.359863
167.086136	292.5401
168.056793	26.704229
178.040726	220.50293
178.078476	745.546875
180.036819	61.565216
180.057281	6976.706055
180.080704	755.980774
182.054886	887.967346
182.109802	46.843239
190.076324	68.12809
192.078339	63.190434
193.079834	75.338554
193.088104	365.602997
193.100174	127.868355
194.097351	724.188538
195.1129	83.283325
198.067581	902.389221
200.065186	91.09166
207.107285	92.064468
208.112091	710.757935
210.127548	1911.463257
210.138351	89.196556
218.095886	124.485611
234.090485	698.435181
236.105515	335.921234
239.093216	193.858459
252.103821	256.200989
254.117462	17581.623047
254.140091	32.539902
255.350006	25.285873
364.10025	50.98336
364.108795	115.719444
389.139771	159.633301
407.152222	292.880676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217764
PEPMASS=377.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluorometholone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3
INCHIAUX=FAOZLTXFLGPHNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217764
SCANS=6281
26.88303	34.603939
41.03344	100.151314
43.012802	886.578613
43.050354	30.396732
53.035015	52.402328
54.82328	37.78479
55.014191	55.826172
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61.023994	63.651512
67.052116	129.095215
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81.068626	333.827454
91.053787	702.456848
93.06974	442.297211
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95.085037	408.671173
97.064148	111.829384
103.055923	47.875965
105.069382	489.354462
105.079453	33.529915
107.049591	121.427376
107.085335	503.208008
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109.100876	38.917194
111.043106	54.131065
115.053757	238.12381
117.069519	474.697449
119.085777	429.531342
121.064636	1101.039917
121.977867	27.551899
123.079788	189.526764
125.05928	157.293915
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139.111481	59.841972
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149.134644	67.567093
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195.080551	119.962036
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199.108307	55.311649
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201.09436	31.076759
203.086563	33.385807
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211.113205	224.936417
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219.119141	45.672035
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227.10524	155.843994
229.121307	111.089684
231.13681	70.555176
233.134613	40.381989
235.115982	33.38224
236.119614	205.320541
237.126358	394.772736
239.143951	109.184822
240.15799	43.8279
249.125366	108.012756
251.1427	374.261658
251.153214	73.157013
254.130203	57.983128
255.104095	26.700094
261.12619	25.823595
263.142426	177.393494
265.15744	61.445385
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273.127533	55.523331
277.154633	47.504204
278.16748	289.256409
279.138977	89.947746
279.161987	41.999401
279.173859	1358.907715
281.156433	48.297993
288.157257	27.151373
293.183655	37.78516
293.192505	117.62368
295.175995	34.689911
297.185272	113.991844
303.17395	234.757355
321.185516	242.17482
339.19632	62.496731
377.191925	36.489342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217765
PEPMASS=412.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTC-801 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(OCc2ccccc2C(=O)Nc2cc3c(N)cc(C)nc3cc2)cc1
INCHI=InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
INCHIAUX=VTGBZWHPJFMTKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217765
SCANS=6282
48.0065	12.828684
90.045021	17.85533
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245.105225	43.908909
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290.128632	3958.925293
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291.136719	14235.53418
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292.130402	98.04274
292.455658	13.06579
292.478485	11.474761
292.570465	12.38928
293.147614	123.231956
412.201508	1662.645386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217766
PEPMASS=418.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217766
SCANS=6283
43.012531	55.654831
80.946358	41.157227
123.025986	112.219879
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317.05307	56.613785
333.044189	23.222422
341.012726	146.330582
343.009094	57.702339
419.202545	22.150541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217767
PEPMASS=440.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl carfluzepate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2F)c2c(ccc(Cl)c2)N(C(=O)NC)C1=O
INCHI=InChI=1S/C20H17ClFN3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
INCHIAUX=PUJLIQLPZOZCOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217767
SCANS=6284
43.012665	79.034676
80.946602	47.669167
81.068977	23.182875
95.08429	18.345341
101.949715	18.815937
105.069168	27.339535
111.042702	19.259726
113.096931	13.867641
121.065956	61.603283
139.076797	15.279397
163.116165	26.281822
237.108948	26.885778
337.00415	19.501862
337.014832	47.001579
339.00528	28.964258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217768
PEPMASS=422.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126059-69-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)c2ccccc2c1=O
INCHI=InChI=1S/C25H24FNO4/c1-15(2)27-22(12-11-19-13-18(28)14-23(29)31-19)24(16-7-9-17(26)10-8-16)20-5-3-4-6-21(20)25(27)30/h3-12,15,18-19,28H,13-14H2,1-2H3
INCHIAUX=NNYJKTFIAUUWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217768
SCANS=6285
71.011032	187.096268
89.022758	93.295036
123.024269	65.999779
182.060349	74.906532
220.07338	50.690331
234.069504	34.266327
250.066116	686.36792
266.097107	28.876869
266.918335	28.399044
276.071136	86.334251
276.081757	13981.956055
278.095551	146.074875
288.120941	59.69138
292.112823	430.109344
298.1026	79.515762
301.085632	108.821144
302.097473	262.915466
315.107544	45.829914
316.112976	2212.079834
318.13092	146.705856
320.105988	190.338577
326.096313	134.567688
344.108276	129.195526
362.119232	311.470215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217770
PEPMASS=275.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300762-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)CCCCOCCCCC(C)(C)CO
INCHI=InChI=1S/C16H34O3/c1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18/h17-18H,5-14H2,1-4H3
INCHIAUX=ULDZFCNXQRYRSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217770
SCANS=6287
23.946976	11.180349
28.076323	24.007439
33.873623	13.501211
37.001282	68.088348
39.017204	677.290771
39.023327	16.002247
41.033001	1591.557251
43.04911	73.942596
45.029232	122.311417
53.035088	137.108124
55.028778	28.499109
55.051144	2859.364014
55.059658	30.502373
55.300705	12.629082
57.067005	161.393906
59.046299	74.533096
67.052216	159.407883
69.067978	4884.356445
69.077133	57.484612
71.085617	51.518078
73.062576	134.303726
83.084473	146.792496
85.062042	14.96226
85.099426	26.67625
87.079338	47.63192
111.117058	253.082092
129.127213	74.365074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217772
PEPMASS=475.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTS-653 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1
INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)
INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217772
SCANS=6289
58.16177	10.300435
107.012993	155.35997
108.081215	88.407829
133.026825	58.944809
133.074585	254.213425
145.075882	333.489136
170.083054	361.435547
182.084091	940.516174
198.078873	405.651306
225.066284	250.389069
226.073624	1164.900879
236.094559	76.901306
239.118652	739.970947
253.097672	211.231918
258.133514	243.487762
265.097595	1425.801758
283.106842	5556.447266
457.148285	2086.451172
476.16333	283.665802
578.212402	10.699565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217773
PEPMASS=497.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTS-653 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(N2c3cccc(C(=O)Nc4cnc(OCC(F)(F)F)cc4)c3OCC2CO)cc1
INCHI=InChI=1S/C23H21F3N4O4/c1-14-5-7-19(27-9-14)30-16(11-31)12-33-21-17(3-2-4-18(21)30)22(32)29-15-6-8-20(28-10-15)34-13-23(24,25)26/h2-10,16,31H,11-13H2,1H3,(H,29,32)
INCHIAUX=QZUCKCLSVBFSOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217773
SCANS=6290
46.687759	10.563375
71.080475	30.935207
307.962311	10.563375
498.136078	52.010422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217774
PEPMASS=408.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Paliroden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1
INCHI=InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2
INCHIAUX=CNEWKIDCGDXBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217774
SCANS=6291
53.035015	76.546997
103.05336	689.002625
115.054062	152.526489
141.069382	303.646362
153.07045	497.639923
153.995712	21.238482
165.070221	1989.566406
166.014755	29.934059
166.07782	4681.223145
166.093506	140.575729
177.068985	72.430603
178.077698	1293.508789
179.085709	1683.95166
179.092941	171.089691
180.098099	39.639523
181.101181	15356.18457
181.704102	24.352888
181.947662	15.947837
182.115097	127.615913
193.101044	1420.867676
210.119415	88.802666
210.127899	6295.548828
210.138885	39.785473
210.144714	27.143473
240.097137	49.062035
408.194672	166.424347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217775
PEPMASS=422.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nevanimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(NC(=O)NCC2(c3ccc(N(C)C)cc3)CCCC2)c(C(C)C)ccc1
INCHI=InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
INCHIAUX=PKKNCEXEVUFFFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217775
SCANS=6292
53.036076	74.816025
55.051003	86.441689
56.046272	457.911896
77.036827	171.546753
79.0532	1683.83252
79.058945	71.294342
81.063141	172.990082
81.068703	11625.460938
81.077835	74.269157
81.139252	24.68103
91.056068	163.648758
93.068954	99.694603
94.064468	1846.325073
98.096016	19361.962891
98.108276	240.941071
99.810104	15.156309
105.069916	122.193291
106.065117	283.779633
107.071815	1003.505798
117.071243	46.852207
118.065659	430.170227
119.085495	73.905617
120.080727	848.092834
121.095802	57.261063
122.096153	3662.135742
122.11145	26.664927
131.071686	99.270691
131.082016	55.420937
132.044998	76.944176
132.079819	254.976852
133.088425	228.45549
134.068573	115.074715
134.084488	65.504486
134.096191	67701.875
134.109406	790.206116
134.237015	20.294403
134.430984	51.581253
134.71347	22.858162
134.756195	11.458959
134.802353	30.56975
134.849899	47.473373
134.879959	26.558647
134.906174	17.238937
134.947388	30.900295
135.537659	10.711903
135.931076	10.456839
136.112137	867.440002
137.071152	1229.873047
144.080231	528.859863
147.104385	1426.157593
149.070496	104.630898
158.09581	120.181793
159.101624	315.124878
160.112335	2420.255615
162.090866	120.395302
172.11235	46.607346
174.12677	340.752991
178.157959	159.439972
178.163986	72.50219
179.117966	257.956299
179.160797	62.486725
186.12912	367.933441
191.118362	422.302673
202.139664	34.860538
202.158966	24068.894531
202.175064	113.448753
202.296005	29.521454
203.215118	13.160908
203.328827	15.618066
203.503387	35.200024
204.003113	23.725037
204.135986	54.243443
217.134399	376.592896
219.185822	71.846443
221.163727	135.744827
245.166656	165.795013
246.165573	59.192722
259.178986	1674.246826
301.227692	1796.174805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217776
PEPMASS=384.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217776
SCANS=6293
21.032261	95.0
37.197979	11.0
40.843895	11.0
43.012959	252.0
48.944897	114.0
51.486088	136.0
51.95153	115.0
55.051201	79.0
55.325436	11.0
56.046505	1646.620972
57.075302	16.0
57.110912	43.0
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67.052391	96.0
69.068672	88.0
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107.079346	105.0
107.085846	114.0
107.092354	55.0
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110.103897	126.0
111.068466	66.0
111.080055	84.0
118.732689	11.0
120.057564	11.0
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122.06041	119.0
133.383926	11.0
138.090103	154.0
138.341232	11.0
141.051453	140.0
142.077362	85.0
148.077682	129.0
151.076111	102.0
153.049652	112.0
161.113754	30.0
165.071045	101.0
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171.079559	80.0
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229.082809	102.0
234.068405	113.0
235.037766	68.0
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239.068817	64.0
240.343002	11.0
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250.059525	123.0
257.045837	196.0
259.204376	79.0
263.031555	150.0
263.066711	292.0
263.090149	95.0
264.098907	422.0
265.206268	46.0
266.086853	91.0
267.06131	96.0
267.069	94.0
270.757172	88.0
273.51651	11.0
277.105072	127.0
278.073181	43.0
282.107941	75.0
292.094574	1001.336914
294.071411	82.0
294.286926	15.0
296.086792	110.0
300.081024	87.0
305.064117	71.0
309.994232	11.0
310.094788	141.524887
310.104919	415.341156
310.112518	81.133965
320.087555	984.431335
320.27652	11.0
324.121307	268.0
325.273773	26.0
325.474915	27.0
326.098572	92.0
337.086334	57.0
340.810669	11.0
352.11615	2251.0
352.522003	47.0
352.651794	36.0
353.188782	31.0
353.395416	69.0
354.51532	41.0
382.120789	108.0
384.140381	458.150696
384.159027	70.0
385.036865	25.0
530.614807	72.0
1216.913086	12.0
1258.092529	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217777
PEPMASS=406.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-w-9798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H20F3NO4/c1-10-14(17(24)26-4)16(15(18(25)27-5)11(2)23(10)3)12-6-8-13(9-7-12)19(20,21)22/h6-9,16H,1-5H3
INCHIAUX=AVFYPHPSIBAAME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217777
SCANS=6294
35.418282	11.0
41.391918	11.0
50.121231	11.0
53.605095	11.0
56.887955	11.0
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133.104736	108.0
135.284378	11.0
153.841492	11.0
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190.028687	11.0
200.830109	11.0
215.613403	11.0
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225.502625	11.0
270.274109	11.0
271.690918	11.0
303.097687	20.0
317.237762	113.0
317.243286	161.0
333.416901	11.0
336.901825	11.0
347.195953	11.0
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361.271912	121.0
405.267578	167.13121
405.29483	92.0
405.307465	106.0
406.136505	92.0
406.231293	91.0
447.86377	11.0
453.518677	11.0
453.652466	11.0
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625.15686	11.0
642.108459	11.0
658.883545	11.0
695.681335	11.0
697.455383	20.0
705.524963	11.0
725.16571	12.0
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955.152039	11.0
1044.140991	11.0
1110.663574	11.0
1181.460449	11.0
1191.260132	11.0
1199.490112	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217778
PEPMASS=511.964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRS-3123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2
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INCHIAUX=NNTYBKTXMKBRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217778
SCANS=6295
131.049576	317.315979
179.027405	70.175247
207.058624	1813.544556
207.07074	34.087624
208.959824	109.17218
209.967102	622.816528
211.965744	256.20752
224.085251	821.486267
288.886719	893.971313
290.882416	1274.617065
511.964325	102.83783
513.962708	88.646446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217779
PEPMASS=402.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flavopiridol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1
INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3
INCHIAUX=BIIVYFLTOXDAOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217779
SCANS=6296
42.034283	3347.032715
42.03772	143.941727
42.044147	17.56287
43.019363	194.65033
43.054455	307.962555
44.04998	4144.364258
67.018066	144.738312
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70.058662	66.819305
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71.04982	351.33374
83.072952	91.373291
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93.034317	97.099777
94.06514	182.652573
96.080711	1375.627441
110.998451	64.735947
114.091293	1441.178833
121.028336	301.545319
137.014038	230.920349
138.993988	633.987915
140.991135	176.845001
149.022247	185.443863
163.038818	274.061127
165.018921	177.744965
177.019745	252.826752
177.054871	354.597839
191.035141	176.317856
205.049942	154.843719
222.111954	242.040115
230.084518	174.95314
248.091049	582.252136
299.046082	60.315624
301.026428	519.068542
303.027283	140.830368
311.043884	120.17083
313.025391	490.085419
313.062073	63.373596
327.042114	645.346008
341.057434	17545.775391
341.07724	153.634369
342.799225	26.929256
343.092346	51.874557
343.328674	31.898149
353.057495	236.593323
353.08136	70.844635
384.098969	1382.651733
402.110016	2661.373535
404.122986	61.74556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217780
PEPMASS=466.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JI-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1
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INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217780
SCANS=6297
53.03788	62.059845
80.049568	1631.11853
80.060112	142.327408
91.041054	255.299698
95.060425	112.72998
106.867935	99.191208
107.060333	3236.596436
108.044044	823.569763
108.053757	83.807274
108.068008	11037.541992
108.08049	75.536316
108.717247	20.730667
117.058067	42.729446
123.067802	3064.204834
125.070251	55.112621
131.061401	217.499161
132.06813	4821.006348
132.074615	67.342636
132.080566	68.522583
158.045776	477.332733
185.956192	195.005737
186.962296	3714.423096
188.96051	1707.453491
201.986053	9755.109375
202.000534	106.733475
203.98378	4829.645508
210.100464	96.715157
220.084625	43.320522
221.097015	126.283829
237.113678	3007.223633
237.128281	40.530525
239.129974	1725.045898
265.108307	14005.704102
265.127838	51.650043
266.952606	17.083685
468.090851	125.667542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217781
PEPMASS=408.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trifluoperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
INCHIAUX=ZEWQUBUPAILYHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217781
SCANS=6298
25.317879	45.288052
42.034027	935.690186
43.054138	69.530418
44.050087	177.552795
56.049564	547.466003
58.064968	327.337921
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70.052505	59.727276
70.065125	32305.900391
70.074432	315.145844
70.128708	32.291126
70.238876	12.898628
70.307861	14.272766
70.682365	15.627907
71.061661	138.130112
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72.080879	204.22023
81.045998	67.358734
81.055954	29.539906
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83.060356	418.540283
84.080879	1135.727661
84.087532	59.733765
85.076477	269.552765
86.096451	701.442566
91.053284	75.167915
96.067093	189.286591
96.080513	854.514099
98.083855	4390.577637
98.096382	1521.234863
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100.113266	100.675423
101.106445	98.696716
106.06662	121.575195
109.07618	99.623856
111.091751	2178.411621
113.099205	32.422321
113.107216	23255.804688
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113.125412	25.306011
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113.807663	30.188044
114.103668	187.809326
114.174156	14.610127
117.068123	88.198883
124.09964	171.526581
126.115761	48.930405
127.12265	81.227104
131.073135	42.969463
136.022934	56.770508
137.107697	147.370789
139.12326	426.227905
141.138565	13119.032227
141.149094	47.17062
141.164688	36.273209
142.133987	82.403328
172.00386	23.220613
212.052917	32.49017
231.086716	26.001207
239.076828	169.264969
244.059174	61.705189
248.068726	497.435455
262.041351	50.036366
262.049835	426.436737
264.068634	37.685673
267.032959	49.870346
275.091797	66.256256
280.031433	14.833725
280.04007	3044.940674
280.058411	31.709042
292.104034	43.677818
308.071838	834.187866
308.085144	60.701412
348.149506	148.088745
368.160889	424.676453
388.164337	75.09623
408.136383	40.021839
408.171783	5565.931152
408.187836	161.320053
408.195557	69.680946
409.180847	17.279001
409.555939	10.88007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217782
PEPMASS=480.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC
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INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217782
SCANS=6299
79.041336	418.448578
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105.044342	2360.037109
106.05394	224.207855
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250.086075	104.002831
252.077133	79.680557
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309.098145	1669.681763
323.114349	834.963013
324.120941	1577.763794
324.145264	68.97683
386.121979	57.537258
416.172211	57.470936
480.134094	10005.248047
480.157654	127.545128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217783
PEPMASS=358.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinacalcet [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12
INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3
INCHIAUX=VDHAWDNDOKGFTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217783
SCANS=6300
50.33823	40.957069
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105.043716	148.460159
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167.066299	26.506418
184.092438	678.110229
187.074966	36.949753
204.099197	834.189026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217784
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BILB 1941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2
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INCHIAUX=JBSNALXXNTWUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217784
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344.18454	59.822876
372.166534	35.289173
372.172852	165.546982
372.179413	28.261965
372.208099	967.88623
373.172546	22.544786
373.180054	41.937561
400.202698	1725.052612
402.216461	19.135265
451.21286	94.359909
452.222107	41.640583
467.173492	143.62262
484.225983	123.962433
495.202393	1565.180786
500.858765	26.481209
531.035156	35.080437
535.225159	48.828224
563.263916	349.299377
563.26825	89.791191
564.274414	86.944252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217785
PEPMASS=438.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=367273-07-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
INCHI=InChI=1S/C22H22ClF2NO4/c1-21(2)5-6-22(3,4)16-12(21)9-11(18(27)17(16)23)19(28)26-10-7-13(24)15(20(29)30)14(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
INCHIAUX=PNAWUIKCVQSLFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217785
SCANS=6302
30.518076	11.0
41.038383	125.0
45.033974	145.0
45.49044	11.0
55.054237	118.0
57.069767	88.0
69.034935	109.0
77.014984	65.0
78.046646	89.0
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101.020538	134.0
102.511444	92.0
102.992798	254.0
107.046432	123.0
110.039391	466.0
113.467606	114.0
115.052422	46.0
116.063736	74.0
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118.236229	103.0
119.084816	118.0
127.012573	105.0
127.053284	77.0
127.062134	114.0
130.045273	278.0
130.053802	79.0
131.040771	98.0
131.083923	128.0
134.969421	124.0
138.993134	60.0
141.010559	187.0
144.214767	11.0
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150.698822	11.0
153.009689	101.0
153.044174	270.0
155.023895	202.0
157.024185	135.0
159.091537	99.0
159.6586	22.0
161.096634	88.0
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166.019089	324.702972
167.996536	106.0
168.014862	96.0
169.042099	189.0
169.993423	81.0
172.086411	100.0
174.0345	665.430969
178.192856	45.0
180.03418	116.0
181.00322	620.0
181.02388	118.0
182.00148	59.0
182.130753	23.0
183.056061	50.0
186.10524	82.0
187.111481	104.0
195.016449	107.666809
195.021652	309.333191
196.848999	13.0
197.01651	80.0
197.616592	30.0
200.018616	191.0
201.095917	46.0
203.14122	131.0
207.05719	123.0
209.036804	431.432678
211.03334	76.0
222.07811	298.164276
222.086578	157.835709
223.277878	33.0
224.055359	80.0
224.092972	108.0
229.095581	36.0
229.121582	399.0
229.133606	115.0
242.109985	37.0
250.068481	160.0
250.077789	200.0
252.397964	11.0
265.071594	74.0
265.099152	18728.0
265.119141	137.0
265.143219	33.0
265.959656	26.0
266.185089	33.0
266.272217	11.0
266.397827	23.0
266.415771	12.0
266.628601	25.0
266.710663	35.0
266.879974	27.0
267.270111	31.0
267.853302	22.0
278.834076	31.0
296.804199	120.0
354.036896	451.675446
356.033752	173.0
368.049957	353.0
368.086792	71.0
382.069092	75.0
396.071289	94.0
436.263641	68.0
438.128265	3466.943115
438.467621	25.0
440.113525	75.0
440.291473	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217786
PEPMASS=406.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
INCHIAUX=LQZAIAZUDWIVPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217786
SCANS=6303
43.01815	72.240463
56.050415	81.584541
58.028866	571.25
70.028641	689.005249
70.065475	7488.526367
70.075142	80.548103
70.888664	14.466484
81.044518	208.689423
83.060181	1600.392578
85.039322	109.788254
93.044579	894.450684
95.06015	235.064835
97.038612	132.180725
101.069481	44.663231
109.037292	65.923599
109.064323	86.313576
110.071487	17493.097656
110.082283	76.955093
110.085838	49.401226
111.067955	57.138752
111.384392	16.399797
112.039703	83.113197
115.086624	3594.502197
115.100304	96.58284
116.970291	17.759874
120.057564	103.860481
127.0504	926.137085
136.048477	409.512085
138.068909	91.346352
148.050858	125.611259
155.045166	299.219574
162.066269	212.625076
165.07785	55.796925
166.061691	103.601143
190.061569	296.726318
203.09198	75.146294
205.072296	63.534187
233.06723	348.911774
235.118576	99.315964
263.113617	91.669937
264.109222	8347.268555
264.124847	105.832787
292.104492	3607.026611
292.124603	47.965275
293.100952	166.041641
406.18338	322.403534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217787
PEPMASS=359.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pracinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC
INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)
INCHIAUX=JHDKZFFAIZKUCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217787
SCANS=6304
42.034424	325.030762
44.049717	7961.217285
70.064743	447.396942
70.069038	107.435387
72.050896	55.964573
72.080788	19719.673828
72.089989	357.141785
72.505608	20.829075
72.640907	11.889495
73.074684	34.584198
85.088928	127.034889
86.097191	179.524887
98.096512	248.274643
100.091866	66.881699
100.101295	61.970039
100.111847	52936.894531
100.123878	357.859283
100.197891	34.15868
100.261093	14.291903
100.399536	16.221222
100.808487	14.442654
100.868942	31.963942
100.923325	17.764942
101.036385	30.658413
101.054916	23.772043
101.107513	155.493576
101.501511	14.275915
101.810272	25.479588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217788
PEPMASS=372.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEDOCROMIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC
INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217788
SCANS=6305
55.018116	54.386425
68.012856	53.183849
68.997177	135.90863
115.053658	138.64798
117.070984	51.262051
127.053291	87.9114
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140.050568	27.812466
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155.047943	159.941513
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157.056519	88.918434
168.058823	31.399635
168.080215	82.908081
170.059845	43.113514
178.062378	50.493385
182.058685	91.80722
183.046295	115.786621
184.07666	63.32774
185.04657	24.278301
196.078125	61.894985
197.061005	46.436062
201.05014	10.163294
228.058868	63.258793
239.058685	55.821453
252.066208	23.743378
253.049255	20.786644
253.069	61.913261
256.025055	231.441467
270.037292	334.136536
270.073395	216.757309
271.06073	111.82486
274.038483	44.401932
282.040192	53.5923
283.047546	538.803101
284.046143	96.909126
286.070068	60.896431
296.055786	454.726044
298.071198	10580.194336
298.091309	34.75938
299.061279	64.500122
300.080566	48.938915
300.855011	13.830298
302.029419	118.925468
312.085205	51.189831
316.070801	107.555824
316.081909	1529.698853
316.094116	43.614574
326.098358	107.652283
326.105743	86.246078
328.122223	184.290451
344.072296	16.183516
344.077087	757.559448
372.106567	285.852203
372.113037	72.145607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217789
PEPMASS=465.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=demeclocycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12
INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)
INCHIAUX=GUXHBMASAHGULD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217789
SCANS=6306
40.997955	17.058348
46.065254	310.793335
57.057762	118.500809
58.065174	229.658859
72.044395	178.168472
85.050827	56.737434
86.060036	280.823059
98.059875	2910.454834
126.054855	749.166016
139.027283	90.609962
152.034042	133.311691
154.050018	3928.081543
166.048447	54.40638
233.036697	46.336834
259.01474	156.744736
261.011292	119.721138
261.031433	446.424347
263.024567	58.320965
277.02533	153.703339
287.012482	154.931213
289.025879	2432.786621
289.042023	95.034042
301.023529	139.37645
317.021637	281.913147
329.021759	85.963371
339.007874	147.163376
341.015808	438.649536
357.020233	197.963623
357.067963	79.75573
367.000824	260.256836
368.998688	93.847931
369.017059	402.777649
384.059296	100.563416
385.011078	429.435822
387.009155	37.468559
402.070557	81.147308
412.056641	124.886826
412.123199	25.412918
430.068665	5007.699707
430.119507	80.713539
431.092438	87.742622
448.081268	1587.182983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217790
PEPMASS=399.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14088218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C17H31ClN8O/c18-13-15(21)25-14(20)12(24-13)16(27)26-17(22)23-11-9-7-5-3-1-2-4-6-8-10-19/h1-11,19H2,(H4,20,21,25)(H3,22,23,26,27)
INCHIAUX=GFWGWXFBJPWKKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217790
SCANS=6307
55.054867	967.510193
60.056274	165.843262
69.069923	1217.495972
83.085182	998.796509
95.084946	69.663925
97.101654	391.060455
98.083504	120.281769
116.000839	870.541199
117.997063	558.689758
143.012375	499.918121
161.021469	162.897568
170.190414	494.894623
171.00679	3659.18335
173.003738	196.292038
187.216827	1059.145264
195.184387	282.918121
212.212128	1575.490112
229.238754	4443.327148
399.240112	1242.067871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217791
PEPMASS=448.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lebecel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O
INCHI=InChI=1S/C21H21NO10/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24)
INCHIAUX=FLPWBBIYOXDGSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217791
SCANS=6308
27.434992	11.0
49.629189	110.0
51.914265	11.0
53.047485	11.0
55.117184	11.0
55.776779	11.0
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58.065296	2435.803955
74.059837	88.0
76.076118	640.0
89.415169	11.0
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169.064926	120.0
173.058182	104.0
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183.045441	88.0
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195.044006	61.0
213.013824	75.0
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240.035767	183.0
241.011505	32.0
284.037781	25.0
299.057007	104.0
301.067535	70.0
314.040558	260.0
317.058624	11.0
317.092194	99.0
328.668274	11.0
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329.065338	3100.766113
330.153412	24.0
333.925415	40.0
341.786255	11.0
361.057587	11.0
419.99295	11.0
482.139282	96.0
593.763428	11.0
596.261353	11.0
608.13208	11.0
818.427673	11.0
857.525024	11.0
892.685303	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217792
PEPMASS=431.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-040714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
INCHI=InChI=1S/C23H34N4O4/c1-17(2)26-19-5-3-4-6-20(19)27(22(26)29)21(28)24-15-18-7-11-25(12-8-18)16-23(30)9-13-31-14-10-23/h3-6,17-18,30H,7-16H2,1-2H3,(H,24,28)
INCHIAUX=OMZWFGGPQLRSMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217792
SCANS=6309
38.016388	104.0
39.02359	206.0
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44.022629	116.0
45.531765	116.0
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55.018944	306.0
55.053074	52.0
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67.054222	4078.0
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69.032326	112.0
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69.353714	41.0
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71.049927	102.0
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77.037041	25.0
78.87719	149.0
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80.219147	36.0
81.0569	73.0
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93.063507	110.0
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97.064522	7371.984863
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99.080399	109.0
115.074318	68.0
139.085724	317.0
141.101395	277.0
143.996063	66.0
152.105698	91.0
153.102539	278.0
154.056686	26.0
177.102219	138.0
207.149246	194.0
227.529282	105.0
236.466278	43.0
236.674026	26.0
236.835938	17.0
237.159225	11915.0
237.181702	67.0
237.196014	154.0
237.239761	25.0
237.367981	23.0
238.133255	54.0
238.152634	32.0
238.213242	100.0
238.247177	23.0
238.256866	37.0
238.302933	37.0
238.36113	21.0
238.45813	11.0
238.472687	13.0
239.409805	13.0
255.169907	9977.0
255.732498	37.0
256.041534	25.0
256.064148	45.0
256.183716	203.113251
256.466431	37.0
256.874054	43.0
256.92691	20.0
257.25177	31.0
258.015625	21.0
258.310883	35.0
258.38913	47.0
258.444672	27.0
287.67572	11.0
427.032562	11.0
431.264313	112.509346
433.270447	78.0
943.061768	11.0
1022.855835	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217793
PEPMASS=453.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-040714 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
INCHI=InChI=1S/C23H34N4O4/c1-17(2)26-19-5-3-4-6-20(19)27(22(26)29)21(28)24-15-18-7-11-25(12-8-18)16-23(30)9-13-31-14-10-23/h3-6,17-18,30H,7-16H2,1-2H3,(H,24,28)
INCHIAUX=OMZWFGGPQLRSMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217793
SCANS=6310
199.083252	60.402817
255.170074	102.42672
277.14978	146.901428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217794
PEPMASS=464.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=913842-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F
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INCHIAUX=MSWIQSFUBYCFJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217794
SCANS=6311
57.069698	224.110809
113.016678	393.969696
128.030807	253.111862
142.046417	45.438595
156.025589	9936.306641
156.038803	138.367065
157.033875	60.108391
238.024673	2677.939941
238.749161	18.490696
239.033722	73.648598
240.014923	65.934273
254.097702	563.559204
268.034912	4999.54541
268.051544	28.308876
268.057068	112.961922
270.031189	99.233757
336.098175	1306.82373
354.106079	184.290878
366.108551	3267.638672
368.122955	16.561363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217795
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217795
SCANS=6312
24.897007	11.0
44.049561	184.0
56.048584	194.0
70.063614	226.0
77.038422	90.0
79.054436	107.0
81.070183	210.0
98.096535	1624.0
159.040024	825.0
159.08757	50.0
284.125122	3216.0
285.415894	49.0
285.827332	54.0
286.44101	13.0
367.291718	11.0
396.118195	11.0
531.556458	11.0
672.641968	11.0
889.478455	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217796
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEB-1957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3
INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217796
SCANS=6313
39.023308	60.75972
41.038383	74.656136
43.017616	38.360863
44.049725	39.192593
44.979771	74.237595
46.065674	320.300964
53.039463	161.454239
55.018276	127.574127
55.054321	170.696075
58.065437	4392.425293
58.072376	15.16601
59.050518	158.45401
65.038338	84.309349
67.054306	535.425415
69.069832	224.748489
71.072983	296.538055
73.028458	43.873569
77.038757	790.441406
79.054451	1094.625977
81.069839	5527.69873
83.086487	85.745979
85.010529	2487.004395
85.018837	56.72028
85.065521	238.835266
86.09639	3572.246338
86.107048	109.728867
87.005913	37.843716
91.054367	649.829163
93.069801	1747.329834
93.078278	40.996151
95.086792	68.624069
97.010651	5687.969238
97.017311	91.655823
97.022614	56.883698
97.064476	216.869202
97.68438	22.403444
98.989082	95.004044
99.006149	57.588394
99.025719	205.873444
99.08007	586.457947
103.054779	347.151367
104.042549	38.971153
104.070938	23.405359
104.106812	20368.574219
104.115929	295.314514
104.674255	17.454035
104.784721	15.349618
104.798477	27.01716
104.824951	12.19795
105.06881	82.641998
105.102112	66.523056
105.121445	12.242101
109.011444	108.914894
111.026115	1214.49231
111.080734	102.951347
113.00544	2390.169678
113.017082	64.028061
115.000519	44.870686
115.0541	70.944481
117.069397	145.408463
121.011269	33.002144
121.065056	1430.556152
121.071037	138.722549
123.02623	319.032471
125.005508	1432.613037
127.001442	32.452053
128.061096	191.439026
130.078873	26.172382
131.084427	115.279427
135.026352	1367.487427
136.026321	34.923946
137.044205	35.87756
139.075058	656.460632
141.000488	1461.428833
143.016113	756.922485
143.085983	386.364716
145.099976	95.769241
149.041748	216.852234
151.055939	70.875473
162.048645	51.71347
171.084	45.244549
175.059021	108.861679
177.032684	15.512447
177.073135	5870.472656
177.089417	57.573357
179.068192	71.518082
179.097183	13.813716
187.056839	52.253448
189.092209	94.33802
195.083405	398.691467
205.068375	222.997192
223.078125	811.362305
326.18042	51.219872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217797
PEPMASS=441.996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5073099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2
INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217797
SCANS=6314
43.018127	74.592278
78.033455	85.127083
79.053825	141.004761
80.049721	98.227646
94.064072	69.437729
96.04377	50.423946
104.048584	75.636543
106.065506	268.555023
107.049683	34.635353
108.08149	127.32312
116.048508	32.712769
119.049286	63.949913
121.026833	56.656677
122.037895	18.476875
122.059181	87.282906
132.042984	22.430183
133.052032	114.709419
134.061127	272.857056
136.041458	40.180408
149.049835	116.380226
160.035141	25.909601
162.054138	649.075317
162.062546	34.949551
162.936844	30.456654
163.062485	31.895058
164.072617	224.253616
176.671921	25.098806
190.050613	611.415222
218.046127	30.130737
220.060165	13035.407227
220.070786	70.009834
220.078201	64.65152
220.515396	19.4034
221.079147	82.325386
222.30542	13.386603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217798
PEPMASS=463.977
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5073099 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2
INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217798
SCANS=6315
92.117447	11.0
153.978714	11.0
238.026627	114.0
241.043213	126.0
269.024139	103.0
296.003845	20.0
536.972839	11.0
544.510925	11.0
641.944885	11.0
708.848389	11.0
1024.142212	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217799
PEPMASS=365.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lexanopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C23H25FN2O/c1-25-22(16-5-3-2-4-6-16)10-12-23(13-11-22)21-18(9-14-27-23)19-15-17(24)7-8-20(19)26-21/h2-8,15,25-26H,9-14H2,1H3
INCHIAUX=AMXGKMSRYLZAEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217799
SCANS=6316
65.039352	172.785507
77.038437	826.17572
77.047302	33.358505
79.054939	173.614777
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91.054115	3222.571777
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103.054985	251.569565
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108.036697	40.029774
109.044456	76.800636
115.054054	1549.322388
115.062088	40.560413
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116.062004	167.149841
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121.042274	27.745581
122.048058	36.318119
124.055878	175.774414
127.053543	298.064941
128.061401	768.538208
128.0746	13.954515
129.065399	77.320602
129.069778	1549.971191
131.085739	504.155273
133.043411	131.515305
135.04863	104.833847
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141.069672	265.190125
142.065277	97.412094
143.085907	322.871735
145.064316	65.179245
146.038696	48.174061
146.052704	72.556702
147.059662	172.099808
148.055847	1947.285034
148.068619	34.729324
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150.07045	498.00769
152.060806	193.181396
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210.07045	90.409386
212.079712	19.406286
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214.103577	89.140633
216.080566	74.097946
222.072128	70.203682
223.079239	210.192932
224.078323	42.811111
224.0867	497.090851
225.095627	914.32666
225.10437	17.26605
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236.088104	125.8013
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243.104462	115.121773
256.115173	32.89489
261.095032	47.578732
272.086121	11.235623
273.094849	60.164593
274.098358	58.389153
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286.103455	171.934708
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289.112305	38.811096
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301.125671	590.533508
314.134918	140.953827
316.149628	5213.179199
316.167145	22.96904
317.171387	71.878929
334.148529	27.769609
334.160095	2426.840332
334.187927	57.000546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217800
PEPMASS=359.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 5145-52 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3
INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217800
SCANS=6317
236.08725	32.387768
277.133026	108.711945
359.135712	372.344452
359.172333	34.695984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217801
PEPMASS=337.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 5145-52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3
INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217801
SCANS=6318
43.018051	181.147781
51.022034	48.011173
63.022907	105.919067
77.03923	156.204849
89.038605	709.304077
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102.033546	70.684357
104.049164	200.414825
116.049149	1626.515625
129.043259	102.678963
131.059525	197.420532
143.059647	121.090782
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159.053879	55.093323
168.067612	188.423141
173.070358	37.373142
180.08078	155.779099
181.07666	113.684868
192.067978	28.288513
205.076782	77.50605
206.083008	513.26947
207.091278	2520.339844
211.086746	45.060394
219.089981	64.235489
223.087067	111.210052
234.078583	383.43869
234.090637	52.536358
234.114944	39.504772
235.076782	53.485912
235.086502	11353.293945
235.100616	36.756191
235.107574	13.6579
236.08577	57.696938
236.099899	16.421396
236.335464	14.536085
236.381744	39.306244
237.10025	190.621948
237.11293	26.967546
249.103134	193.024841
249.137436	98.088776
261.101135	97.328545
277.133484	10734.713867
277.152527	47.02203
277.15979	20.673948
278.713013	21.834564
295.143829	2701.951416
337.154297	418.499146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217803
PEPMASS=417.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 70676 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1
INCHI=InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
INCHIAUX=UUPITLNVYVCTFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217803
SCANS=6320
35.998108	33.167946
38.015419	107.832176
39.02351	825.535278
41.03894	1463.211182
41.044655	52.617893
56.049717	205.950943
65.038704	50.998455
67.054077	57.232273
68.050255	197.059082
69.070076	4299.647949
69.074997	126.034752
69.08062	131.903595
80.047615	58.45026
81.070786	131.159363
82.065857	234.427612
95.061981	35.280041
96.064003	54.655197
96.070389	136.049774
97.056923	25.813656
97.075882	13232.688477
97.082092	154.721207
97.089302	90.035561
97.997131	17.216246
109.076042	7730.796875
109.087898	101.962898
123.090393	235.783676
137.107208	244.443497
165.101288	27.379358
165.124924	58.018513
165.138519	29057.912109
165.153107	181.716064
165.381912	27.95929
165.850204	37.391907
166.006042	20.921446
166.079636	13.302498
166.136124	17.816002
166.231598	17.644138
166.46225	20.628996
167.083527	47.965855
194.096008	117.757797
221.109238	49.710358
253.079361	1022.429138
321.141113	246.222885
417.20694	39.845169
418.218903	56.513077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217805
PEPMASS=431.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NPS-2143 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1
INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3
INCHIAUX=PZUJQWHTIRWCID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217805
SCANS=6322
74.059746	95.768333
183.118881	61.9809
256.169373	54.894333
431.146912	150.440079
433.141144	43.386475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217806
PEPMASS=409.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NPS-2143 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1
INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3
INCHIAUX=PZUJQWHTIRWCID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217806
SCANS=6323
23.263906	37.734463
39.024033	54.633495
53.040173	74.216393
55.05447	2250.320312
55.062363	108.542328
56.049534	4512.460938
57.032188	22.403963
57.056068	169.834869
70.064629	79.568092
71.073685	20.114052
74.059822	220.911774
74.067017	48.215538
90.033897	89.726234
91.056076	24.347233
103.053825	54.727703
113.106491	53.60957
115.053413	174.981125
118.029526	106.978577
120.044502	18.988623
126.011703	117.95388
128.050156	45.444607
128.060898	137.58313
129.069443	551.810974
137.016129	63.477779
138.010803	95.921165
139.06044	73.332184
141.031219	50.000561
141.069595	26515.853516
141.083572	255.703644
141.139282	26.052334
141.601257	18.11121
142.003357	22.441427
142.227554	18.863615
142.671005	11.636208
153.070892	81.143059
154.005035	4877.149902
154.016464	51.954262
154.023315	53.563168
154.076721	68.222366
154.987122	223.60466
155.08548	2547.214355
155.094238	65.911522
155.101379	17.917917
156.002533	482.551941
156.986786	15.643437
164.025818	82.726105
166.005325	191.766251
167.08403	51.438686
168.020966	64.485435
168.09288	87.000648
173.070572	44.718868
180.02095	60.050182
182.037369	144.448044
183.116898	7659.368164
183.128235	92.192909
184.014008	75.468994
192.022537	112.122322
209.047882	1774.323364
210.030151	181.340851
211.043869	288.410217
227.058105	9111.050781
227.070084	81.228157
227.270706	18.579548
229.05455	1175.216431
229.319092	16.872629
267.089783	68.94545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217807
PEPMASS=548.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darunavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)
INCHIAUX=CJBJHOAVZSMMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217807
SCANS=6324
39.023308	103.744171
41.038994	96.9683
43.017979	896.4328
43.022579	83.963165
55.054749	387.519501
57.034897	104.796494
57.069889	970.016174
65.038414	180.254715
67.054321	2149.97998
69.033607	14409.863281
69.043411	106.827057
71.05101	141.528488
71.060898	119.168869
85.064163	201.996475
86.096664	232.247772
92.049454	1251.484863
95.050095	139.468002
108.044647	1219.805054
113.059128	1769.480957
113.070442	18.863409
120.080887	545.865601
127.121201	80.25882
129.06955	137.754471
140.015259	75.882118
146.097351	193.03273
156.011185	2460.928223
202.16153	183.575378
237.196213	89.217339
241.09993	444.384766
245.165527	89.352058
392.200531	446.759583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217808
PEPMASS=350.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silmitasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1
INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217808
SCANS=6325
127.018089	240.797714
128.049103	28.336914
131.022797	41.298759
140.049759	104.80024
152.049698	684.22052
167.060364	244.443268
177.045151	199.722809
179.05954	464.093933
179.068192	38.878513
195.053635	123.709717
196.037231	63.162876
205.038086	90.003777
223.050415	978.069885
241.06102	77.804375
304.064301	81.744202
306.080536	186.481262
314.086304	64.946106
314.092468	387.109924
349.913635	29.69005
350.051361	85.934471
350.068909	7474.313965
350.08139	77.112389
350.093201	36.34169
352.065796	683.94574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217809
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medrysone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C
INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3
INCHIAUX=GZENKSODFLBBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217809
SCANS=6326
41.038383	75.400787
43.018238	1821.022583
55.017815	267.729431
55.05479	360.502319
57.034176	49.884533
65.035141	68.797539
65.042999	74.126579
67.054565	619.549194
69.03363	54.124302
69.069649	599.279785
71.049423	312.827515
77.03949	240.777771
79.054077	721.441528
81.069016	662.780334
83.050018	544.839661
85.064499	958.394104
91.054344	1378.675415
93.069763	903.265503
93.080894	29.120495
95.085052	1040.308472
97.054436	97.775734
97.064682	7312.598145
97.07341	100.606842
99.042778	62.377701
104.060074	80.613205
105.06971	1293.446899
107.049446	222.058334
107.08532	1270.254761
109.064384	314.328918
109.101601	338.994202
117.073372	198.546219
119.085167	1254.746094
121.060326	115.744705
121.064835	257.438629
121.101242	358.124054
123.080559	1739.890869
125.096504	129.538742
128.061417	105.910172
129.069855	357.955292
131.085724	341.921692
133.100769	1100.384399
135.07991	1689.752563
135.116913	174.978104
137.059372	90.765366
137.096039	2514.436279
143.083191	247.440826
145.101746	582.020752
147.08252	115.707352
147.116821	355.603882
149.09584	129.934784
149.132706	162.695892
151.11348	187.002853
155.086151	99.082947
157.100723	268.180878
159.080429	141.407806
159.118561	539.33551
161.095795	254.765503
161.132523	467.983063
163.113129	181.41954
168.089752	93.83683
171.079132	83.769341
171.116837	270.744965
173.095383	86.057343
173.132156	331.625488
175.147919	88.024635
177.12793	394.090607
181.101624	92.010887
185.130737	281.688477
187.110199	115.106926
187.146683	117.929382
189.128723	403.990143
191.143143	173.67659
197.134018	226.734741
199.148727	304.959534
201.166809	186.818481
203.146805	227.737564
211.147934	141.440811
213.165375	217.549911
215.14241	115.827759
217.168045	39.804478
225.124802	139.228149
225.164627	214.410812
231.176102	77.183701
239.177521	83.533295
241.199829	74.051239
243.174667	177.83223
245.189606	83.857956
251.178177	172.111526
253.155045	34.404209
254.162247	83.118584
257.149994	162.526657
265.193359	143.825745
267.212036	136.854996
269.190887	229.544586
275.164825	150.98291
283.209412	51.604
285.22522	233.91571
309.221802	118.297058
327.230286	403.060577
345.243744	226.630493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217810
PEPMASS=420.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217810
SCANS=6327
43.017345	112.984383
55.01812	106.644783
65.038704	88.862099
77.038483	537.540527
79.054138	1645.160889
81.033516	429.427399
91.054039	4775.117188
91.06366	55.364964
103.053864	1322.053589
105.03302	60.711319
106.052513	50.400524
106.065323	16933.761719
106.07589	104.427513
106.929466	31.053947
107.049034	6821.188965
107.058586	57.403561
115.027336	102.046654
115.054153	28139.636719
115.067497	178.241135
115.150154	19.170008
115.218857	26.044928
115.951958	40.957863
116.067429	153.111694
131.04895	12486.089844
131.059235	255.751083
134.05986	7660.509766
135.057159	120.928627
137.803223	92.714653
141.070053	594.073914
141.085007	24.0546
144.056702	279.004425
152.061295	316.25238
165.070328	990.240234
166.077377	3043.630615
166.090195	130.307449
166.097626	16.32058
167.085342	4870.253906
167.102173	132.626541
168.058105	58.46236
179.084641	368.6315
181.06636	157.985184
181.101028	5115.173828
181.116882	57.983448
189.072037	147.233566
190.077866	185.491394
191.085205	2086.677246
191.102753	50.264896
194.072693	3149.865479
195.64328	15.629011
207.080994	337.158203
209.059906	100.176018
209.096069	38277.277344
209.106598	64.468559
209.113785	164.714935
209.524445	16.914352
209.720139	17.840637
209.991943	20.471897
210.081757	19.19688
210.116989	118.439133
210.626221	12.458688
210.864532	11.891245
211.111969	13.003338
211.96965	15.859322
212.107162	4654.779785
212.120163	43.959808
213.932953	13.268346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217811
PEPMASS=458.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217811
SCANS=6328
38.963234	445.0
55.823708	11.0
56.785362	60.0
160.95314	103.0
199.369095	11.0
420.359955	11.0
458.314484	92.0
537.031067	11.0
543.617065	11.0
626.629272	11.0
868.228455	11.0
1154.847778	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217812
PEPMASS=442.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217812
SCANS=6329
442.178345	625.842041
442.208282	40.830402
443.295563	22.331417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217813
PEPMASS=400.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy 42393 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C25H21NO4/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28)
INCHIAUX=AZZHJQQOAHWBPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217813
SCANS=6330
55.017937	378.498322
65.038391	101.262985
77.038544	4776.217773
77.048431	44.799789
79.054878	994.509277
87.731651	48.164017
91.054466	3084.628662
93.069565	179.244965
95.050583	149.117493
103.054131	76368.46875
103.066719	1557.31311
103.69355	13.884034
103.731941	21.44326
104.049629	2836.073242
104.520844	11.985481
104.798813	34.810314
105.033226	9389.200195
105.045029	345.614044
105.069786	3582.078125
107.048698	8895.0625
115.053055	542.764465
116.062531	243.907928
117.036171	103.713501
117.069344	1200.576538
118.077339	122.807312
119.048431	252.377563
120.055939	310.724579
121.064743	3035.145264
128.048828	845.984131
129.067322	200.750168
130.064789	7537.021484
131.048264	1934.681274
132.043915	672.442993
132.080658	84.636078
133.064407	3372.134277
142.061844	108.207779
145.064346	1235.557739
149.05838	644.826294
151.053787	264.052063
152.061951	2822.138672
158.05954	405.780487
159.044998	102.587646
160.075119	342.525208
161.059189	7293.408203
161.129547	27.000929
165.054199	4468.902832
165.069321	3319.371338
165.081802	24.060118
167.08548	12627.474609
172.07608	221.382675
177.070129	1615.613037
179.070709	463.145203
180.091232	319.740082
191.070648	195.870209
193.089157	606.352539
194.096298	1294.731201
195.08049	4782.825684
206.096512	4418.972656
207.081421	451.216705
209.097015	488.82666
218.096512	81.41481
219.103745	234.56398
221.096542	217.826569
221.123413	90.237892
223.096283	192.196381
223.113541	307.836517
232.111862	164.805359
234.091705	5905.831055
234.109543	85.752777
235.099045	7525.290039
235.108826	335.608185
237.951508	29.85792
246.091278	388.053558
247.09906	1891.157715
250.122299	15.099638
276.102783	79.100227
282.127258	87.031342
318.131195	167.168167
324.13739	306.929443
326.155701	290.607544
336.136658	706.797302
340.131256	1032.519165
340.146973	85.644211
341.14032	4765.039062
342.131165	77.582718
354.149994	5760.099121
382.141144	821.590332
400.154419	36801.347656
400.178436	88.249428
401.295074	26.818792
401.465759	38.484146
402.185944	57.705116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217814
PEPMASS=511.963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRS-3123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2
INCHI=InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)
INCHIAUX=NNTYBKTXMKBRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217814
SCANS=6331
103.053467	111.0
131.050583	12.0
168.009766	85.0
179.027267	290.0
179.0672	26.0
207.059326	1081.974731
208.956726	63.0
209.952332	39.0
209.968658	510.0
211.967987	199.0
218.143738	11.0
224.084625	726.478271
224.091766	224.323914
239.012939	74.0
267.621033	11.0
288.885101	1180.780884
288.904083	79.0
288.912079	120.0
289.884644	63.0
290.344757	31.0
290.872223	83.0
290.885742	1270.039551
343.392639	59.0
343.415924	24.0
395.492004	11.0
496.938049	60.0
511.959167	158.0
513.954346	74.0
731.234253	11.0
923.90564	11.0
948.664734	11.0
966.003418	11.0
1110.197998	11.0
1167.070557	11.0
1262.655029	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217815
PEPMASS=402.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flavopiridol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1
INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3
INCHIAUX=BIIVYFLTOXDAOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217815
SCANS=6332
41.039677	114.664536
42.034351	3439.078857
43.055271	230.114838
44.050037	3580.695801
67.054749	65.197754
68.997551	114.141945
70.065117	21563.601562
70.074448	240.677567
70.217995	57.89455
70.61631	27.897253
71.049667	497.903839
77.038918	83.881393
83.073257	59.236092
84.081802	118.562653
91.053764	48.586388
94.065102	558.486389
95.048775	215.197418
96.080948	1464.786011
97.095413	78.193184
112.074753	78.786957
114.091835	1627.156982
114.105721	68.029068
123.008881	65.834206
138.99437	730.313843
149.024414	186.493561
159.045746	85.915245
163.039642	143.997314
165.0186	423.462067
177.019684	228.28981
177.051437	42.362484
191.03299	154.628189
205.051544	130.963821
222.111298	296.730621
230.083801	67.758949
248.090271	449.061859
301.026703	944.54187
313.023468	353.688782
327.039917	868.226746
327.060364	79.044418
329.037201	264.942047
341.057251	19571.025391
341.075623	63.571602
342.094482	43.492077
342.992462	36.189144
343.036194	137.31839
344.384247	27.612682
353.059052	401.423462
384.099091	1188.283813
385.106476	66.324486
386.095612	268.593933
402.110138	2761.983154
402.141266	86.415009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217816
PEPMASS=466.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JI-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1
INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217816
SCANS=6333
80.049591	2080.482422
91.042122	314.770325
95.060097	114.179626
105.05909	55.558655
107.060081	2942.580078
108.044022	822.069031
108.06813	12423.489258
108.08004	174.625015
108.087982	28.434143
109.064133	120.793655
123.067619	3351.075684
131.060333	109.877686
132.067886	4846.427734
142.951431	50.587238
158.047409	478.830292
171.055481	111.618996
185.956055	254.858322
186.96225	4031.999756
188.960846	1497.2146
200.978104	117.463638
201.986176	8417.96582
202.001389	93.768143
202.063446	10.685619
202.983948	164.597488
203.984528	4345.211914
205.076721	73.98481
220.08638	92.311317
237.099472	47.518375
237.113403	1995.359253
237.123672	133.639633
237.130905	35.145229
239.067749	29.268162
239.129593	1337.247192
248.080536	124.194145
264.868256	13.825096
265.086395	20.983828
265.108551	13609.744141
265.129456	27.248516
267.385681	13.031229
308.038361	23.293379
466.089478	138.049072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217817
PEPMASS=408.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trifluoperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
INCHIAUX=ZEWQUBUPAILYHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217817
SCANS=6334
32.16449	25.262131
40.15295	45.241074
42.034214	1095.317627
44.049698	99.615463
56.049618	70.473419
56.795448	20.66449
57.05817	55.209839
58.065208	341.349304
70.065201	22895.859375
70.074913	161.392395
70.46199	14.867094
70.545624	13.240312
70.553795	16.71874
70.565498	13.212701
70.707924	19.817951
71.061783	126.462578
77.315033	41.416119
80.049538	11.51027
82.06543	234.026672
83.059822	373.17865
84.081154	1052.610352
85.076073	245.987183
86.097122	443.80603
96.068794	59.87608
96.08094	812.864868
97.076027	219.476212
98.083595	2991.5
98.096413	1366.309326
98.102074	56.373943
99.092751	150.694504
100.11232	145.556854
101.106438	48.777012
109.077644	42.251553
111.091675	1802.772949
111.095886	78.793907
112.100304	119.168922
113.107269	19387.929688
113.119293	407.739441
113.293716	24.626108
114.105118	227.720398
116.062767	34.447666
117.070213	133.186172
124.09919	168.470718
127.036369	57.658215
136.024323	60.153214
137.108566	58.443363
139.123032	405.611847
141.138687	9986.632812
141.148773	59.75906
142.146118	34.687027
142.387436	11.787079
230.077621	23.917982
244.060593	130.850723
246.05423	67.931686
248.067902	491.212738
260.034363	39.093109
262.050659	306.122253
275.09201	102.51622
280.040222	2171.466553
281.038666	123.701729
290.085083	60.811386
308.066681	97.203697
308.072845	478.419708
348.154388	76.7621
368.159973	370.206116
408.171021	4604.902832
410.162903	114.809769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217818
PEPMASS=480.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC
INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217818
SCANS=6335
77.037537	82.0
78.033272	120.0
79.041138	482.0
80.049835	341.97821
80.056564	100.0
92.035149	117.0
94.065262	119.0
95.085556	16.0
99.03257	134.0
105.044907	1966.5
105.056084	90.0
107.035728	118.0
108.047165	115.0
116.047539	114.0
118.052292	472.0
120.04406	861.676453
120.066833	180.0
121.038803	105.0
121.073364	60.0
123.06765	699.0
130.034897	97.0
130.040283	116.0
134.046738	198.0
135.057037	200.0
137.419006	12.0
144.043106	114.0
144.055389	65.0
146.047729	202.944443
148.052673	482.265625
151.037354	83.0
159.042938	102.0
161.029816	104.0
161.083633	77.0
172.054489	85.0
175.046341	163.0
175.073959	294.0
188.067764	112.0
188.080688	57.0
191.062714	68.0
191.49498	12.0
201.078278	376.0
208.088089	79.0
211.082611	107.0
211.089462	54.0
216.076309	803.892944
216.100235	130.0
216.920639	41.0
216.983109	24.0
217.30481	30.0
219.15863	29.0
222.102737	132.0
228.109177	87.0
241.40332	27.0
248.032883	191.0
248.108688	99.0
250.081833	157.0
251.096207	95.0
252.080231	93.0
257.039276	121.0
263.084991	92.0
263.093567	443.0
264.122833	63.0
265.073212	94.0
266.091888	72.0
266.109833	78.0
276.093964	91.0
278.080902	125.0
278.104797	939.25
281.103455	1132.118042
281.522461	15.0
289.106995	66.0
290.114319	237.0
292.097626	91.0
292.119843	226.0
292.129852	100.0
292.957245	26.0
293.103821	7275.222168
293.145447	54.0
293.963501	52.0
294.071198	124.0
294.113586	358.571198
294.367554	22.0
294.418762	31.0
294.850098	24.0
295.573303	26.0
296.813995	21.0
296.976379	56.0
305.533112	102.0
306.112671	80.0
307.118958	5413.408691
307.135742	72.0
307.154999	63.0
308.645966	38.0
309.099487	1530.0
310.043732	13.0
310.652435	20.0
310.763153	13.0
323.112793	559.0
324.113861	232.0
324.123077	981.0
324.282715	53.0
326.875763	42.0
356.07489	79.0
357.092133	23.0
370.125336	12.0
371.086823	109.0
373.077271	75.0
380.414917	109.0
416.178284	200.0
423.510681	38.0
454.404602	59.0
456.549835	30.0
479.875244	28.0
479.971588	35.0
480.134125	5560.550781
480.697876	22.0
480.887299	32.0
480.966522	109.0
481.100861	32.0
481.114624	241.0
482.133118	460.585754
482.610931	45.0
482.962921	46.0
484.185577	44.0
484.797455	25.0
859.21344	89.0
1271.258667	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217819
PEPMASS=358.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinacalcet [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCCc1cc(C(F)(F)F)ccc1)c1cccc2ccccc12
INCHI=InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3
INCHIAUX=VDHAWDNDOKGFTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217819
SCANS=6336
77.038879	386.049469
115.054367	880.926147
127.054535	521.971069
129.070404	819.068909
153.06929	1284.446777
154.086884	85.790108
155.085251	14355.489258
155.098434	50.831116
156.063324	81.20266
156.104385	50.741863
159.03952	255.095322
184.093689	101.745476
204.097427	251.03862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217820
PEPMASS=354.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glyparamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
INCHI=InChI=1S/C15H16ClN3O3S/c1-19(2)13-7-5-12(6-8-13)17-15(20)18-23(21,22)14-9-3-11(16)4-10-14/h3-10H,1-2H3,(H2,17,18,20)
INCHIAUX=SUQZXLUIKZXADU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217820
SCANS=6337
54.033859	589.394226
109.101883	57.846329
151.007431	59.575218
154.062515	11.640911
202.03038	58.978554
202.051605	52.465633
234.038147	109.26487
251.005814	91.186554
251.029022	73.452766
254.049728	80.536346
255.053833	288.526245
263.027161	80.796806
268.063934	65.655739
278.049469	27.780533
280.029938	88.720299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217821
PEPMASS=563.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BILB 1941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2
INCHI=InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)
INCHIAUX=JBSNALXXNTWUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217821
SCANS=6338
55.055374	101.87249
70.064819	190.642639
78.033676	325.350647
80.049438	722.493408
91.054138	513.562256
93.071159	92.04528
96.04409	695.008545
106.028496	246.679596
118.064674	1644.76001
120.080467	4828.99707
122.059814	2031.094482
146.06012	16482.691406
158.062698	70.375839
162.055237	105.617462
164.070831	2236.224365
170.096069	138.192886
194.079895	72.890968
194.089325	30.637562
206.098938	143.447906
207.091415	1654.613159
209.107437	1314.962036
224.1082	927.499939
235.086899	48099.738281
235.104904	345.124268
235.114807	29.573805
235.531418	30.605684
235.54126	20.65604
237.373581	20.318781
244.097488	580.27533
252.116776	67.662743
259.072845	73.744972
275.153839	310.712341
276.113373	124.171173
277.174316	540.048645
285.138885	504.559753
302.978058	16.879187
303.149384	58203.523438
303.171478	253.866592
304.10849	539.967102
304.298157	50.674519
304.488068	10.65604
304.51178	31.503349
321.159546	241.450058
332.138763	2181.469971
372.171326	325.345581
372.208252	810.046143
400.20343	1949.067017
440.233734	114.235985
451.211975	214.775238
467.171936	494.689941
496.193512	199.214844
496.208649	301.808533
519.278442	54.432896
535.234009	46.18457
563.262451	606.395874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217822
PEPMASS=406.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
INCHIAUX=LQZAIAZUDWIVPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217822
SCANS=6339
58.029129	1018.069946
70.028831	884.815369
70.065056	11086.817383
81.044258	261.982391
83.060219	1647.693848
85.039307	236.571625
86.060356	85.188873
93.044464	1600.80127
95.060524	172.682556
101.0728	130.62384
110.071266	20908.181641
110.084587	128.009369
111.055702	89.479607
115.086617	4345.006348
120.054733	73.85051
127.050598	650.466675
136.050323	630.932556
148.050964	201.527725
155.045547	273.973267
162.065002	401.881042
166.062454	391.94577
190.060516	437.621857
207.088699	98.918747
219.086945	243.149734
221.103043	170.000656
233.066391	697.951965
234.136459	171.642593
264.1091	10174.757812
264.128235	116.184593
292.103424	4071.710938
361.162842	73.901306
406.183685	581.673401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217823
PEPMASS=359.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pracinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(ccc(C=CC(=O)NO)c2)n1CCN(CC)CC
INCHI=InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)
INCHIAUX=JHDKZFFAIZKUCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217823
SCANS=6340
27.868517	57.624657
42.034645	317.549988
44.037521	66.290176
44.049931	9934.174805
44.059444	12.071412
44.762642	27.581791
44.80341	20.903982
57.058022	80.598991
70.065002	512.56189
72.040878	34.73674
72.08078	24194.619141
72.086388	33.313305
72.091003	116.798157
72.484909	11.755303
72.988678	23.70714
73.049767	42.579487
80.968178	29.576475
85.088493	242.261307
86.096214	196.88974
98.096329	196.347687
99.983559	72.893196
100.019699	52.576599
100.060722	29.979919
100.097382	108.618576
100.103165	54.114292
100.112244	64313.265625
100.124214	659.899719
100.129204	16.722437
100.402359	51.316864
100.408043	14.904396
100.663155	18.233694
100.714256	10.660855
100.884148	27.257687
100.916687	10.3069
100.976074	10.55181
100.984879	11.762857
101.109749	291.737
101.316849	30.968786
188.136459	19.582617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217824
PEPMASS=394.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEDOCROMIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC
INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217824
SCANS=6341
70.175377	12.0
76.830902	11.0
106.402954	11.0
115.486496	11.0
473.609955	11.0
843.508728	11.0
1259.821533	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217825
PEPMASS=372.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEDOCROMIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2c(cc3c1oc(C(=O)O)cc3=O)c(=O)cc(C(=O)O)n2CC
INCHI=InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
INCHIAUX=RQTOOFIXOKYGAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217825
SCANS=6342
43.053978	107.763458
68.997528	333.631653
115.053085	404.906677
129.068298	753.732117
139.052017	152.398041
148.054398	56.978794
152.051163	124.388908
154.065216	216.939316
155.050613	200.042419
156.080139	182.634583
172.038162	146.184998
183.045349	82.81501
183.067825	110.791519
184.039093	84.683853
184.075485	341.347443
197.045197	87.737686
198.05426	110.18499
198.091843	110.213051
211.064117	97.660362
224.072449	152.320724
228.064835	139.507996
252.065002	154.208481
254.082718	91.655792
256.023956	130.515503
258.035919	241.247955
270.03833	238.641434
270.076294	218.40947
271.05954	143.758896
282.041748	276.125946
283.048615	981.795959
287.071808	141.269165
296.055878	942.002441
298.055206	137.702774
298.070496	18415.578125
298.093323	121.70504
298.104309	34.918106
316.081421	2593.333008
326.10022	320.269165
328.117645	390.863617
342.060425	186.723328
344.075073	1369.471436
344.095734	99.899185
372.105774	918.638428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217826
PEPMASS=465.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=demeclocycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12
INCHI=InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)
INCHIAUX=GUXHBMASAHGULD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217826
SCANS=6343
98.060013	4157.126953
98.071014	42.598114
124.036903	81.781456
126.054558	713.024475
146.980392	14.525686
154.049896	3042.23877
260.019165	56.577438
261.032532	589.224121
277.01947	78.133972
277.025818	256.347656
287.013153	278.211029
289.026398	2816.593018
291.02066	327.187317
301.022888	83.057755
341.024078	508.589752
343.023132	61.372086
367.00235	234.348495
368.997192	102.228043
369.018036	210.389481
385.010681	304.518127
412.055084	365.087891
430.06839	4626.542969
430.096832	109.931091
448.078461	2135.241699
448.102631	103.421837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217827
PEPMASS=399.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14088218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C17H31ClN8O/c18-13-15(21)25-14(20)12(24-13)16(27)26-17(22)23-11-9-7-5-3-1-2-4-6-8-10-19/h1-11,19H2,(H4,20,21,25)(H3,22,23,26,27)
INCHIAUX=GFWGWXFBJPWKKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217827
SCANS=6344
26.38504	11.0
31.955156	120.0
31.98535	11.0
41.040684	140.0
43.029247	102.0
43.665184	13.0
55.054657	298.0
57.078453	137.0
60.055458	235.0
67.744347	11.0
69.069321	102.0
72.089432	222.0
81.071564	106.0
83.086113	649.0
84.356735	48.0
84.502495	15.0
95.073303	66.0
97.100868	103.0
97.107063	122.0
100.11396	109.0
101.992752	101.0
116.001556	696.0
116.008629	110.0
143.011093	467.58783
145.027832	154.0
170.19249	180.0
171.006943	1524.424438
171.019791	66.0
171.636536	39.0
172.561661	17.0
173.00415	261.666656
187.216614	130.0
188.235809	13.0
189.016663	100.0
195.183472	122.0
212.211182	729.0
213.19632	60.0
213.210632	113.0
214.114609	22.0
214.632019	22.0
229.238373	3164.0
229.365753	69.0
229.646515	70.0
229.998901	27.0
230.277664	35.0
238.195358	121.0
260.738922	11.0
365.186523	146.0
382.213989	332.5354
384.210602	64.0
399.235596	567.4823
400.233368	98.0
454.528503	11.0
701.157776	11.0
702.081299	94.0
732.42395	11.0
875.351074	11.0
1007.602661	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217828
PEPMASS=448.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lebecel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O
INCHI=InChI=1S/C21H21NO10/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24)
INCHIAUX=FLPWBBIYOXDGSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217828
SCANS=6345
43.041611	157.793823
56.049961	284.9505
58.065239	17676.734375
58.073181	202.164856
58.841587	19.255676
59.061775	132.874207
74.060364	407.925751
76.075691	3316.712891
129.068085	190.938232
131.04805	84.154633
141.070511	162.793823
155.049255	197.942322
157.063843	230.422791
171.081421	73.181427
183.041992	200.006134
185.058884	480.348785
199.038147	216.965027
211.037949	195.0495
213.055222	415.511139
215.069016	51.230927
228.042709	201.584595
241.051407	393.486816
255.028809	102.614441
256.037323	279.47229
271.060699	418.624878
271.068726	137.569031
284.032593	80.769073
298.048157	115.696869
299.0513	650.664734
314.041595	3473.797119
328.05072	86.204132
329.065552	38835.382812
329.087128	173.222748
330.085419	162.725601
330.170441	37.204132
417.07959	186.010223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217829
PEPMASS=431.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-040714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
INCHI=InChI=1S/C23H34N4O4/c1-17(2)26-19-5-3-4-6-20(19)27(22(26)29)21(28)24-15-18-7-11-25(12-8-18)16-23(30)9-13-31-14-10-23/h3-6,17-18,30H,7-16H2,1-2H3,(H,24,28)
INCHIAUX=OMZWFGGPQLRSMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217829
SCANS=6346
39.023857	97.741127
41.0396	364.000702
43.018593	742.525269
55.018276	274.934235
57.034752	169.98317
67.054482	4578.985352
67.061775	56.880733
69.070221	2980.376221
69.076775	123.900314
69.662079	20.877295
77.040863	197.781097
79.047867	60.01849
79.054131	2010.643433
81.069237	69.830139
82.064957	134.398895
96.080833	184.154663
97.045891	52.967674
97.064949	11184.054688
97.072395	184.438553
98.095963	215.198715
98.248062	31.900503
99.080292	381.057861
108.07962	132.909531
110.058975	60.341194
126.089981	91.196472
135.055389	221.524933
139.085815	437.091248
141.103104	317.886688
153.101608	634.027161
177.101456	134.280441
207.148575	157.828583
237.159698	16601.076172
238.441101	18.13909
255.169815	18268.248047
255.190292	62.435234
255.982788	14.154495
256.191406	96.755783
431.265747	223.022675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217830
PEPMASS=464.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=913842-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F
INCHI=InChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)
INCHIAUX=MSWIQSFUBYCFJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217830
SCANS=6347
57.070335	317.222626
58.996037	40.36375
71.08519	91.041588
86.006294	175.903442
108.025826	99.664574
113.017456	314.17215
128.030273	273.70816
156.02533	12083.738281
156.03537	57.064877
157.023895	25.27392
238.024338	3783.775391
238.035599	66.925545
239.021088	57.769333
239.418823	11.782237
240.018265	145.220932
254.09964	972.665405
268.034943	5068.603027
268.046204	102.252602
269.021576	40.258755
270.032867	80.12471
336.096649	1381.257812
337.116974	39.263611
366.107483	3666.132812
368.278442	29.305431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217831
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217831
SCANS=6348
42.034729	214.130585
44.049843	1196.991089
44.055084	109.558075
53.040157	49.29401
55.054661	975.473816
56.049831	1012.888855
68.049767	32.929478
69.069992	600.817322
69.079086	48.773163
70.065163	2587.949707
70.076485	29.598305
72.08374	93.641548
77.038254	35.285133
79.05423	729.485962
81.070053	1945.170654
81.077179	81.010841
82.435211	33.841763
84.080933	211.062103
84.085304	74.505066
85.086029	65.474739
96.081039	324.964813
98.043297	24.161005
98.096436	30145.6875
98.107758	268.13916
98.307121	10.881574
98.841225	23.920212
98.957253	27.855133
99.093056	135.378754
99.246811	17.376131
99.323593	28.88245
100.112381	86.056313
109.044739	614.466736
110.095917	75.132828
119.030716	70.828362
133.044861	49.861217
139.035156	124.830154
153.049988	65.100967
159.04126	9051.487305
159.050705	65.434166
159.058899	112.574158
159.062744	20.740616
159.157837	18.61647
169.171097	126.449745
200.067947	198.966339
284.058838	27.761387
284.072479	57.090721
284.08902	37.107197
284.104919	78.335678
284.126343	72344.140625
284.146118	1263.474731
284.269775	11.502137
284.343933	14.416893
284.614349	52.336273
284.624756	98.130173
284.82486	15.669295
285.089325	12.039113
285.143372	47.851933
285.23938	11.181287
285.304016	31.621664
285.388367	18.366938
285.447449	18.904501
285.457336	20.465063
285.5271	11.512075
285.536957	15.033094
285.573456	13.27298
285.611267	29.090586
285.991302	71.435989
286.079163	11.647903
286.135162	171.634323
286.376434	11.304492
355.195709	209.750931
356.196411	31.149149
356.203247	62.749062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217832
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEB-1957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3
INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217832
SCANS=6349
41.039677	43.325768
43.018242	113.51889
46.065048	257.697845
53.038166	35.715656
55.054127	183.7789
58.065289	5772.36084
59.048862	183.524841
65.0392	232.967224
67.054176	543.41864
69.070259	223.536545
71.072762	411.019745
77.038521	480.518188
79.05442	1359.939453
81.070061	6023.755859
83.086296	345.625061
84.079483	98.584862
85.01049	2530.993652
85.023422	128.666183
85.064102	279.944611
86.096626	3750.574463
91.0541	945.663452
93.07003	2000.58606
95.086037	191.150101
97.01078	5880.832031
97.022392	54.975552
97.027031	70.720383
97.066452	379.137177
99.080452	634.928772
102.09214	76.681427
103.054451	342.003143
104.033707	26.455763
104.106903	21889.169922
104.11779	176.598419
104.734375	33.1796
105.044815	46.581127
109.011757	136.939255
111.025894	865.067078
111.080231	87.954208
113.005531	2318.604736
115.053612	81.642738
117.070839	140.752045
121.046852	45.252823
121.064644	1360.00415
123.025963	339.322845
125.0056	1555.283813
128.062698	209.881027
131.082596	150.100922
135.025772	1099.084351
139.074677	685.11145
141.000977	1564.711426
141.692184	37.14687
143.016251	756.227966
143.08493	272.1026
145.101532	148.314392
149.042633	342.815216
177.073563	4836.263184
177.92038	10.918486
189.083984	59.762859
189.090469	35.602665
195.084946	243.707657
205.068649	271.370361
223.080261	877.213623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217833
PEPMASS=441.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5073099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2
INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217833
SCANS=6350
41.039371	43.786724
69.030769	28.098305
78.032852	31.937449
79.054916	76.257217
91.054108	164.658951
96.044411	41.602699
104.049789	86.009537
106.065109	400.581451
107.048401	80.640732
108.081459	29.976301
116.050354	60.2785
118.065262	31.061403
119.049011	84.734123
133.052551	129.275848
134.059875	355.113007
136.037811	34.434261
136.075745	38.046581
146.059952	44.037048
147.041992	70.51709
149.046677	96.825783
162.055054	350.749023
164.069962	179.023666
190.050186	495.335449
191.029297	27.328268
191.05896	51.471321
218.047333	38.553413
219.966187	16.446909
220.060532	11361.503906
220.070862	42.166046
220.076462	133.569534
221.248489	26.974962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217834
PEPMASS=359.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 5145-52 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3
INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217834
SCANS=6351
62.980938	23.435055
277.134705	95.706039
359.136658	368.208313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217835
PEPMASS=337.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 5145-52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3
INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217835
SCANS=6352
43.018391	114.664757
63.023323	39.979218
69.035492	23.799173
77.038849	285.871796
78.033272	33.28611
89.039238	608.106934
89.043793	42.870686
91.054329	41.929966
103.055061	43.486069
104.049637	220.081818
104.053955	56.422409
115.054474	53.24596
116.0495	1244.756836
128.049179	19.337158
128.062668	53.43409
129.044159	29.905813
130.052811	62.569263
131.061417	126.027901
134.056259	77.917168
155.058548	71.700249
155.072998	27.01564
156.081879	32.632786
157.076843	61.145248
159.056061	92.00708
168.067429	139.88649
171.052658	20.433031
173.071304	28.488476
180.081009	209.456757
180.090881	10.946884
181.07637	244.449768
183.091934	82.413521
185.072571	53.18288
205.074081	89.348854
206.075912	38.820244
206.083939	647.816223
207.084641	46.489182
207.092056	1748.877808
211.087524	100.57016
219.091202	59.942322
221.107422	35.554409
223.084061	51.103077
234.079193	524.311218
235.065903	22.573902
235.0867	9649.37793
235.10141	67.96946
235.111069	36.1493
236.081924	201.774002
236.094727	100.978088
236.109909	80.389206
247.08786	127.93338
249.102646	161.565262
249.138794	184.820709
261.101471	103.909836
261.108368	31.275297
262.110107	135.000397
277.081299	21.842316
277.115936	12.913652
277.133575	8081.213379
277.144867	37.818569
277.151917	18.548246
277.156525	34.797131
277.97757	13.321042
278.128632	128.595779
278.736664	14.073937
278.859314	13.707864
279.149261	23.554012
295.14444	2385.535156
295.158264	42.475708
296.142395	12.245245
337.15332	308.071503
503.448608	10.605006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217836
PEPMASS=417.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 70676 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1
INCHI=InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
INCHIAUX=UUPITLNVYVCTFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217836
SCANS=6353
35.9991	33.501381
39.023724	569.066406
41.039387	1105.676636
56.050045	350.56073
67.054001	150.514633
68.049606	231.431534
69.069969	3939.743164
69.080643	24.542561
70.064903	85.01181
79.058792	119.056908
82.065025	124.468498
95.061867	80.715118
96.068596	117.361206
97.076103	9788.621094
97.086487	166.55455
98.073204	83.351715
109.076385	4873.644043
123.092354	177.249283
137.1073	96.441063
165.070328	90.82946
165.138626	24209.169922
165.153656	125.549438
165.513062	11.691751
165.769073	28.658209
166.23317	14.486271
166.686417	15.439828
194.09523	143.83548
221.104279	52.578495
253.079681	566.376709
253.09198	34.886475
321.1427	270.800598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217837
PEPMASS=409.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NPS-2143 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1cc2ccccc2cc1)NCC(O)COc1c(C#N)c(Cl)ccc1
INCHI=InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3
INCHIAUX=PZUJQWHTIRWCID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217837
SCANS=6354
31.697088	20.831476
39.02441	55.199635
43.01807	49.293129
55.054485	2175.327148
55.05904	105.967934
56.01804	12.501111
56.049839	4134.051758
57.056156	118.078773
70.065582	80.106552
74.061615	147.714874
90.03315	65.173683
91.054222	41.52599
92.743347	19.431856
98.083008	23.612871
115.05397	160.945068
126.007027	20.26721
128.06163	149.481262
129.069595	583.397949
138.010574	91.952644
140.832565	28.93889
140.959106	27.113567
141.043869	44.269669
141.058319	103.141228
141.069901	23674.166016
141.083267	140.385727
141.088974	29.696562
141.670792	11.488167
141.788452	14.523755
141.951233	20.370762
141.976608	17.625902
146.035309	49.405617
147.06926	46.653301
149.757233	12.123615
153.069885	95.192688
153.995041	24.996515
154.005646	3684.945801
154.014847	97.968948
154.07399	48.706284
154.990616	99.072273
155.08522	2650.752686
156.002335	587.919983
157.127487	18.367929
166.005875	62.762886
166.016876	25.146658
167.007614	34.887245
168.092972	134.322876
174.013702	57.717068
180.015182	34.750805
182.037811	93.667694
183.116837	7141.333496
183.134628	74.621201
184.018967	12.405512
184.135468	41.012676
192.02034	66.650681
193.023758	36.849899
209.041611	29.056665
209.047424	1244.606079
210.032349	81.50705
212.031723	45.76981
227.058365	8596.918945
227.075424	94.178833
227.09877	26.535139
228.059448	139.245285
229.055695	1272.300903
229.599457	10.654609
267.088104	128.73317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217839
PEPMASS=548.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darunavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)
INCHIAUX=CJBJHOAVZSMMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217839
SCANS=6356
55.054527	163.427353
57.043663	49.839314
57.069611	444.616638
67.053642	473.593903
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70.231407	22.438927
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113.060043	1306.692871
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120.080421	425.996643
146.096664	155.435104
156.011337	1626.987549
158.009979	54.31218
202.161102	97.107124
218.154114	22.046095
241.100616	315.072388
245.16774	66.552216
393.207245	130.502304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217840
PEPMASS=350.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silmitasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1
INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217840
SCANS=6357
75.023079	52.335625
115.054359	70.923203
125.038239	82.934402
126.010635	44.235592
127.018547	220.093643
128.049179	56.333359
140.049576	431.186188
151.040161	26.99107
152.0495	929.05249
152.060471	50.867485
167.06015	330.243011
170.060913	86.57502
177.044449	145.884048
179.059479	706.811462
179.072357	33.432354
195.054367	102.295731
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223.049652	1032.430176
241.059723	182.085632
304.066162	14.471278
306.079681	34.26527
314.093475	519.319336
350.069122	7355.10791
350.085358	26.107906
350.09549	66.22654
350.390381	11.777635
350.718231	37.128704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217841
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medrysone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C
INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3
INCHIAUX=GZENKSODFLBBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217841
SCANS=6358
39.023579	87.604286
41.038815	229.78006
43.00996	18.303711
43.018143	2777.020264
43.023918	101.379715
45.034283	78.768562
53.038528	122.011307
55.017822	250.749481
55.05481	488.934509
57.033371	85.682449
67.054535	612.108887
69.033775	254.870667
69.070068	524.726868
71.049316	568.659424
77.03846	331.129852
79.054489	1450.771118
81.033775	67.954399
81.070526	954.014709
81.197197	20.649103
83.049019	1298.350464
83.085007	130.631363
85.064682	870.486084
91.054001	1747.445068
93.06971	1898.482544
95.049522	208.589813
95.085915	1614.621094
97.064911	8363.387695
97.071495	88.741226
97.078094	68.406998
99.04464	62.751083
103.055061	86.309265
105.069908	2100.275391
107.049629	209.426056
107.085953	1241.064819
109.065109	645.056396
109.101479	320.626556
115.054497	213.594193
117.069542	645.776733
119.08564	1668.450317
121.065498	372.819153
121.101746	409.648804
123.080978	1259.395264
123.116859	72.18087
128.06282	150.686661
131.085403	922.999878
133.063553	184.347397
133.101151	988.40332
135.080139	2363.85376
135.116425	302.608002
136.563797	26.011866
137.062439	86.615883
137.096146	2212.141602
141.069092	71.174797
142.077515	155.498825
143.084763	501.992035
145.100555	811.977173
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149.093857	342.807007
149.133575	51.276817
151.112259	152.844681
155.083984	177.497314
156.095627	25.972231
157.097931	286.080719
157.10495	53.547268
159.117493	648.919128
161.096466	349.242096
161.133316	205.7491
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163.150391	27.795151
171.117081	387.820862
173.095581	66.092796
173.131592	511.74054
175.111435	366.546173
175.148315	163.953171
177.12677	643.480347
177.164764	67.791374
181.102524	107.009338
183.115524	96.330902
185.095337	87.93721
185.132736	409.941589
186.133133	36.189537
187.109955	165.417145
187.145905	261.843201
189.128021	743.814331
191.142075	180.440338
194.106003	34.675369
195.116928	133.713577
197.135208	48.737324
199.149017	196.549026
201.002441	27.332039
201.128189	146.744965
201.164124	296.166321
203.142807	256.500702
203.182831	46.842773
205.157639	57.377819
209.131592	74.177246
211.148636	256.316162
213.130432	124.988838
213.163437	238.105789
215.14566	105.603401
215.177689	59.704624
217.158966	248.682999
223.146317	102.190094
225.164154	182.328827
227.179367	212.154694
228.711456	21.604156
229.155365	15.821104
231.176285	76.759941
239.14267	36.313179
239.182373	124.929825
241.158691	84.980202
243.17337	289.639648
243.210098	47.328735
251.17807	207.275345
253.161713	154.937256
255.176804	32.592461
257.154297	236.429611
257.189301	54.312401
265.198944	41.112286
266.204437	110.588226
267.209015	274.193024
269.191559	228.05011
275.163605	56.977848
276.184601	45.129532
283.208893	70.697159
285.184662	67.980064
285.21994	464.167938
291.210938	155.89006
309.220245	421.245575
312.207825	78.494568
327.230072	548.986206
345.24234	97.514595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217842
PEPMASS=420.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217842
SCANS=6359
40.415966	31.908215
77.038933	157.783417
79.054153	2665.537598
81.032539	723.511292
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103.054825	1283.707031
106.065033	23302.666016
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107.049034	11748.087891
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131.048843	17469.779297
131.060318	185.78775
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134.06015	7989.985352
152.061768	380.904205
165.069244	1932.410034
166.077438	4048.564697
167.048767	80.941231
167.085388	6479.794922
167.108017	112.813179
178.075043	89.13205
179.085678	726.957825
181.063309	402.603088
181.10141	6574.275879
189.071228	100.809181
190.0755	500.97348
191.085129	2887.833008
191.968491	32.966988
194.072281	5617.758301
207.08165	99.750404
209.068604	78.62561
209.096451	49723.441406
209.115082	340.162689
209.989777	33.012878
210.12883	12.460547
210.268768	29.717394
210.296112	39.730274
212.107025	5649.092773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217843
PEPMASS=442.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217843
SCANS=6360
35.825745	25.0
47.325611	11.0
55.054607	98.0
69.034081	76.0
81.068733	21.0
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101.059067	86.0
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168.182846	101.0
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444.088379	37.0
444.859894	22.0
482.635071	11.0
539.916992	11.0
974.731628	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217844
PEPMASS=400.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy 42393 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C25H21NO4/c27-23(28)17-29-21-13-7-8-18(16-21)14-15-22-26-24(19-9-3-1-4-10-19)25(30-22)20-11-5-2-6-12-20/h1-13,16H,14-15,17H2,(H,27,28)
INCHIAUX=AZZHJQQOAHWBPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217844
SCANS=6361
55.018112	794.230042
77.038742	7314.200195
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89.03933	186.146103
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326.118042	97.434052
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382.14389	2588.369873
399.801514	54.989487
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400.087585	83.382034
400.155334	94698.304688
400.178711	2339.018311
400.419678	106.591896
400.426636	69.604317
401.388977	52.982658
402.211548	38.784542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217846
PEPMASS=473.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217846
SCANS=6363
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475.543091	49.0
476.245483	44.0
477.284576	57.0
686.348328	11.0
804.281494	77.0
950.678162	11.0
1148.707397	11.0
1263.235474	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217847
PEPMASS=451.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217847
SCANS=6364
37.002823	57.0
121.026711	11.0
131.586929	11.0
222.864105	11.0
586.559631	11.0
693.741577	11.0
780.031433	11.0
842.797302	11.0
1053.562866	20.0
1066.797729	11.0
1214.129883	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217849
PEPMASS=468.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217849
SCANS=6366
41.038017	74.965958
43.017876	176.617279
43.055271	131.13559
45.020576	29.677546
45.033829	6194.408203
45.038986	250.973236
45.04446	73.615776
55.054607	85.830048
57.07024	641.652405
57.07608	95.753517
71.085701	236.497589
87.045044	85.893944
89.059837	6127.878906
89.072426	61.060669
109.101097	76.719711
133.085876	1675.401489
133.103638	120.259369
177.112671	228.891617
1054.480713	13.221588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217850
PEPMASS=406.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taltirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)
INCHIAUX=LQZAIAZUDWIVPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217850
SCANS=6367
50.434814	28.408175
58.029293	202.510925
70.028809	96.179512
70.065247	2496.534912
79.021484	27.910864
81.043808	87.782974
83.060043	527.308594
93.044624	271.932129
95.0616	51.445187
110.071259	5100.717773
110.08149	59.491901
110.082954	27.615231
110.128319	11.557868
111.068741	26.66687
115.086746	1096.293823
115.092453	39.590736
120.056	43.0518
121.038536	52.664024
127.050461	208.554596
136.051178	55.501373
162.066879	91.050697
166.058441	88.678879
190.061569	89.78875
203.095398	10.172162
219.087692	46.326702
233.068329	88.465393
249.093079	39.093224
252.481949	13.813985
264.109558	2480.855469
292.103973	707.300293
292.110321	81.59996
406.184967	150.786911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217851
PEPMASS=511.963
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRS-3123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(NCCCNC2CCOc3c2cc(Br)cc3Br)[nH]c2c1scc2
INCHI=InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)
INCHIAUX=NNTYBKTXMKBRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217851
SCANS=6368
22.206882	11.0
32.511547	11.0
58.064114	115.0
84.972427	107.0
88.775375	61.0
103.059929	11.0
113.51358	11.0
130.042191	45.0
131.048523	421.0
138.267365	11.0
149.962357	11.0
152.015762	47.0
166.018936	100.0
179.026535	627.737732
195.097794	101.0
207.057892	3671.0
207.906769	12.0
208.015472	15.0
208.956604	72.0
209.058792	97.0
209.967224	1551.669189
211.824753	21.0
211.966553	416.0
213.001328	12.0
224.084061	1484.0
226.10199	13.0
228.415207	26.0
231.370483	11.0
236.665833	11.0
249.446457	11.0
250.350204	11.0
266.040833	62.0
288.886292	3698.139893
288.904541	97.0
290.885437	2737.488281
293.511597	13.0
370.990509	20.0
376.272888	12.0
376.443512	11.0
382.452118	87.0
405.493561	11.0
408.141846	11.0
435.964203	11.0
470.531982	11.0
475.642487	11.0
488.483978	11.0
513.961792	137.0
637.471619	11.0
929.805603	11.0
934.581726	11.0
1025.840942	11.0
1082.334839	12.0
1087.052368	11.0
1146.035645	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217852
PEPMASS=402.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flavopiridol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C(O)C1
INCHI=InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3
INCHIAUX=BIIVYFLTOXDAOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217852
SCANS=6369
42.034325	3253.631836
42.043221	16.67783
43.054348	129.011902
44.050095	3365.894287
44.638367	18.507898
68.049324	100.641975
70.003159	41.505245
70.065094	20427.787109
70.073792	347.095001
71.049179	634.356873
71.062172	97.005295
79.018341	97.727562
81.032539	85.240204
81.058365	83.803543
82.065445	126.695335
84.080849	252.329819
91.017693	260.729797
94.06469	430.819946
95.047981	273.904297
96.080864	1248.077148
105.071678	69.64476
107.049843	96.823807
112.075737	73.698425
114.092545	859.650757
131.049377	112.212219
137.015564	257.615143
138.994797	779.426086
145.027023	155.440262
149.025238	91.258125
149.058731	219.208633
165.018127	364.08847
177.017899	209.036835
177.055237	128.623535
191.036697	137.075089
205.048996	316.537872
222.117157	210.173904
248.089401	950.194031
301.027283	957.856018
302.034607	114.581436
303.024048	271.950165
313.019012	65.76088
313.06311	80.140938
327.041321	1556.987305
341.057922	16688.605469
341.081665	95.49086
353.056244	336.53183
354.065155	48.501011
384.10022	1578.660767
402.109619	2582.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217853
PEPMASS=466.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JI-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2c3ccn(Cc4cc(N)ncc4)c3ccc2)cc(Br)cc1
INCHI=InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
INCHIAUX=ZXBFYBLSJMEBEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217853
SCANS=6370
80.049438	1762.816895
91.041557	432.964264
95.059685	327.981781
104.744125	27.354836
107.060081	2927.852295
107.075409	77.225975
108.019508	43.639614
108.044144	596.955139
108.052887	33.304951
108.068222	11469.368164
108.076653	203.128403
108.081589	80.866234
108.26123	14.697874
110.391281	10.333213
123.067932	3138.53833
123.079636	51.523209
131.059311	179.111755
132.068253	4409.347168
132.078125	63.753422
135.213806	11.451321
145.077148	58.283833
157.960419	135.524338
158.047897	884.348511
171.057007	116.078712
185.959518	84.372589
186.962753	3921.213379
187.38768	16.163473
187.951385	76.412483
188.959915	1945.763672
188.973389	51.147976
200.978333	35.804459
201.986328	8066.379395
202.003235	67.493492
202.94342	10.291871
202.977875	36.741516
203.971863	62.519852
203.9841	4452.512207
203.997864	27.244616
205.076599	39.893299
205.786652	11.640635
220.086823	280.819885
221.073944	51.747318
221.102951	28.879576
222.10498	48.776844
237.113297	1959.935913
239.130096	1449.893311
240.110687	20.198898
240.126312	55.352425
249.087753	32.749542
258.87265	26.599415
264.942413	32.288631
265.089417	78.802849
265.108734	13397.124023
265.130341	51.200558
266.370239	13.679448
466.083069	279.629364
468.072937	35.90007
468.084534	106.636269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217854
PEPMASS=408.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trifluoperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
INCHIAUX=ZEWQUBUPAILYHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217854
SCANS=6371
41.03886	64.72525
42.034084	883.317688
42.037613	77.941704
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55.042084	41.059013
56.049519	616.644714
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68.048035	28.961483
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72.080818	202.591095
80.049591	54.200741
82.065155	341.345337
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84.080009	683.147217
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98.096527	1314.363281
98.106415	43.919811
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100.113136	61.953423
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113.100372	28.155092
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113.232635	16.615335
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124.100189	172.297806
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139.123199	381.891541
141.138657	11477.519531
141.151871	146.080582
142.134247	96.934509
142.23381	15.5651
161.888763	53.074978
176.998825	22.720772
230.077454	37.842823
239.075272	108.682922
242.04866	10.442397
244.056305	83.003815
244.061478	99.289436
248.068375	471.390381
250.065186	20.659933
261.040619	22.518887
262.050507	431.664673
263.049103	13.445052
264.062103	43.600353
267.033691	100.620934
274.081238	35.260597
275.095093	94.126526
280.04007	3332.523682
281.045654	125.610733
290.08429	46.098877
308.071381	947.325562
353.137146	49.480064
368.159485	291.196655
368.166016	13.693459
388.16687	172.195755
408.171539	4762.680176
408.191437	62.027397
408.86795	18.698112
409.215271	70.367157
410.173706	35.329624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217855
PEPMASS=480.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2ccncc2)nc1OC
INCHI=InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
INCHIAUX=YBWLTKFZAOSWSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217855
SCANS=6372
77.038162	73.690857
79.041786	713.83429
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93.057037	201.181412
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104.03643	17.834866
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117.044617	12.865489
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118.063339	34.856827
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119.048592	35.196972
120.044594	367.399719
120.065353	71.534416
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122.071426	102.283051
123.038399	42.855133
123.067802	505.05954
131.049866	65.211143
131.061234	64.50238
132.044327	35.692963
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133.07579	88.59906
134.046616	84.662605
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146.047852	430.340973
147.056305	144.606598
148.03981	64.432823
148.065323	57.658489
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159.041855	323.329041
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163.087006	37.46928
172.049591	73.362389
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173.058151	134.187531
175.037079	85.833473
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175.074417	323.942078
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186.089203	16.401878
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198.080734	48.610264
201.054016	124.506699
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203.067734	146.159653
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215.092728	115.253448
216.076981	900.083984
216.10083	287.169708
216.107422	75.541206
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217857
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SPECTRUMID=CCMSLIB00016217857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217857
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204.09967	795.128845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217858
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016217858
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016217859
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END IONS

BEGIN IONS
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269.070557	101.121696
270.03772	236.964951
270.046051	68.589211
270.075867	322.029755
270.344604	21.099566
271.059723	102.684563
274.03299	13.118091
282.037445	435.390747
283.048035	1506.19873
283.060211	40.579792
284.0159	11.378955
286.07251	432.764374
296.054901	1052.888306
296.06366	211.989105
298.071075	26483.556641
298.087158	131.080948
299.092499	73.61956
300.800903	31.430172
302.025574	156.519287
302.032471	110.134262
302.054993	14.507678
303.260223	20.685616
315.380524	13.615021
316.081665	3374.571533
316.09259	74.380562
326.102783	488.90213
326.114563	45.322418
328.104095	21.794725
328.118286	299.490387
330.06192	106.487267
342.061127	224.190994
344.076355	1655.902954
354.098389	40.863918
372.107849	1181.037476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217861
PEPMASS=465.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=demeclocycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12
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INCHIAUX=GUXHBMASAHGULD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217861
SCANS=6378
41.038662	46.016598
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126.055389	974.830261
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226.059479	48.728539
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245.022247	32.120289
252.045059	32.757706
259.016571	119.615219
261.031677	626.544006
271.049377	41.819347
277.023956	119.486183
277.029938	110.565521
287.010437	184.639267
287.015869	50.256912
289.012115	132.319778
289.025787	1976.856079
291.022186	509.009399
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301.026489	59.980728
313.028687	136.036942
316.076447	115.404541
317.018402	212.273849
319.020905	114.988541
334.085297	71.273621
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341.021545	658.43811
343.005066	39.882294
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356.068176	24.007189
357.013763	73.529312
367.000916	253.580231
369.014496	299.066345
385.009308	477.577362
402.073578	180.687256
412.060699	134.40889
429.820862	17.446871
430.039734	24.60149
430.068542	5049.181152
430.089325	110.836365
431.075378	22.335581
431.105957	20.798159
448.072845	15.066511
448.079407	1418.06311
448.102966	20.620274
450.060913	54.493961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217862
PEPMASS=399.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14088218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCCCCCCCN=C(N)NC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C17H31ClN8O/c18-13-15(21)25-14(20)12(24-13)16(27)26-17(22)23-11-9-7-5-3-1-2-4-6-8-10-19/h1-11,19H2,(H4,20,21,25)(H3,22,23,26,27)
INCHIAUX=GFWGWXFBJPWKKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217862
SCANS=6379
55.054695	347.286835
60.056168	88.611679
69.069611	308.719543
74.779396	67.601517
83.086029	324.526672
97.101135	293.299469
108.043282	111.799492
116.00135	614.44165
143.011795	350.05307
145.027969	119.447968
170.189682	127.576141
171.007629	1410.362305
187.215576	321.737335
195.182404	52.977154
212.211212	623.669922
229.238861	2839.806396
399.239441	181.577408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217863
PEPMASS=448.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lebecel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCOC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)O
INCHI=InChI=1S/C21H21NO10/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24)
INCHIAUX=FLPWBBIYOXDGSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217863
SCANS=6380
27.865442	11.0
28.499104	20.0
30.135115	11.0
36.230156	11.0
37.411884	11.0
43.039543	112.0
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58.074764	11.0
59.062782	117.0
59.333466	11.0
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113.017143	115.0
125.029961	11.0
126.099998	11.0
132.088379	62.0
137.043808	11.0
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145.821548	11.0
155.108353	91.0
173.532745	11.0
185.723007	11.0
198.059555	76.0
209.413193	11.0
209.495026	11.0
210.186676	11.0
215.096954	11.0
215.253616	11.0
228.037949	55.0
241.052048	53.0
245.045624	47.0
252.511887	11.0
254.104202	57.0
256.035675	94.0
265.943481	11.0
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295.846436	11.0
299.048157	73.0
303.33847	11.0
307.149902	79.0
313.989166	11.0
314.038849	357.755798
314.046234	429.244202
329.064392	2863.390625
330.084259	95.0
330.095673	48.0
330.875153	12.0
334.289337	11.0
383.841705	11.0
396.536316	11.0
448.275299	119.0
495.129608	11.0
521.615845	11.0
536.397461	11.0
602.683228	11.0
658.677856	11.0
671.070068	11.0
679.854309	11.0
695.339294	11.0
720.848999	11.0
732.840515	11.0
801.966736	11.0
809.796021	11.0
812.605286	11.0
812.623169	11.0
825.767273	11.0
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843.207397	11.0
862.305054	11.0
883.613586	20.0
991.464294	11.0
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1048.195801	11.0
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1118.092163	11.0
1177.189209	11.0
1219.903564	11.0
1248.639893	11.0
1282.363525	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217864
PEPMASS=431.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CJ-040714 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2ccccc21
INCHI=InChI=1S/C23H34N4O4/c1-17(2)26-19-5-3-4-6-20(19)27(22(26)29)21(28)24-15-18-7-11-25(12-8-18)16-23(30)9-13-31-14-10-23/h3-6,17-18,30H,7-16H2,1-2H3,(H,24,28)
INCHIAUX=OMZWFGGPQLRSMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217864
SCANS=6381
39.024235	159.973511
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55.018433	332.936584
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207.149261	318.932983
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255.170166	19586.628906
255.184555	115.664955
255.212387	22.498608
431.268982	234.209671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217865
PEPMASS=464.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=913842-25-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC(=O)Nc1c(F)cc(C(=O)N=c2sccn2COP(=O)(O)O)cc1F
INCHI=InChI=1S/C17H20F2N3O6PS/c1-17(2,3)8-13(23)20-14-11(18)6-10(7-12(14)19)15(24)21-16-22(4-5-30-16)9-28-29(25,26)27/h4-7H,8-9H2,1-3H3,(H,20,23)(H2,25,26,27)
INCHIAUX=MSWIQSFUBYCFJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217865
SCANS=6382
43.018051	36.143745
57.070305	278.988556
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71.086174	78.580635
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113.01693	716.106567
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254.098267	949.419128
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336.084564	98.282501
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368.100098	65.443954
368.12381	81.837128
432.717163	18.977018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217866
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217866
SCANS=6383
41.039051	61.154133
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355.198486	188.279922
356.19986	63.135349
413.658417	36.757793
511.549347	20.633583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217867
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEB-1957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3
INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217867
SCANS=6384
22.807789	12.309109
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189.091492	146.936447
195.083023	308.22049
205.067596	366.262421
223.078522	599.668884
223.084015	106.292076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217868
PEPMASS=441.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5073099 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1COCC2=C1C(c1cc(I)c(F)cc1)C1=C(COCC1=O)N2
INCHI=InChI=1S/C17H13FINO4/c18-9-2-1-8(3-10(9)19)15-16-11(4-23-6-13(16)21)20-12-5-24-7-14(22)17(12)15/h1-3,15,20H,4-7H2
INCHIAUX=NTNMAFWBCJVCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217868
SCANS=6385
79.055023	78.561363
80.04953	83.749054
91.053345	96.289879
98.924522	20.750122
104.049225	144.748154
106.065865	200.85173
107.048813	54.723518
116.049232	134.804962
119.049332	92.680405
121.052063	34.980877
132.044144	39.320515
134.060226	324.664215
136.038086	63.978951
136.074875	136.735626
146.06012	66.121704
147.044525	117.095161
149.04689	65.308334
162.055206	550.966492
164.070328	191.572556
188.032166	38.589771
190.044876	93.264626
190.049561	606.57843
220.06041	13268.808594
220.071579	166.814667
220.078949	31.299665
222.061371	72.951813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217869
PEPMASS=365.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lexanopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C23H25FN2O/c1-25-22(16-5-3-2-4-6-16)10-12-23(13-11-22)21-18(9-14-27-23)19-15-17(24)7-8-20(19)26-21/h2-8,15,25-26H,9-14H2,1H3
INCHIAUX=AMXGKMSRYLZAEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217869
SCANS=6386
65.038895	206.236221
77.038956	1131.619263
77.661423	22.974081
79.055115	277.177277
91.054138	5131.398926
91.061859	137.860657
103.055359	147.794159
105.070618	237.050964
108.03746	55.007328
110.038345	29.886036
115.054321	2276.085693
117.069641	793.011902
121.041969	44.073162
124.056	340.29422
127.054337	295.58548
128.062225	1086.973511
129.070145	1655.421265
129.077591	80.872574
131.086792	432.02887
133.044891	172.07753
134.039597	93.175957
135.047562	206.251175
135.060867	295.282501
141.071091	592.441284
142.065231	313.205322
143.086151	753.992798
146.051483	144.362701
147.061005	328.989746
148.055222	2749.921387
150.034561	35.980206
150.071228	473.459198
152.062134	133.69458
153.069321	1447.237183
155.060608	120.180466
155.085464	10503.021484
155.097748	53.34034
155.105804	12.383922
155.695831	19.413309
157.101395	615.765564
160.056427	193.844696
161.062134	524.368286
161.075851	40.297092
162.071411	5252.223145
162.084549	110.909668
164.08696	153.434219
165.030197	36.197559
165.068451	287.602844
166.065262	54.73085
167.084839	748.995728
173.062317	57.394737
174.071121	685.963623
178.066391	693.383911
179.062973	25.852377
179.0867	147.534103
180.082138	369.002136
181.100479	619.921326
185.064697	59.951103
186.071518	541.603821
188.047638	25.345203
192.082123	1366.456421
198.070557	1675.579102
204.083328	159.9617
205.101715	91.801521
209.063293	66.033806
210.06897	205.661484
212.086914	2531.22998
213.09761	44.052143
223.079819	147.470001
224.086594	637.502075
225.086426	60.255928
225.095306	925.72937
230.093979	59.529385
236.090408	118.679077
238.103134	388.619598
243.102448	177.275421
261.108521	54.065193
267.101257	48.396053
273.097198	63.180618
274.100769	173.200607
286.105377	200.612503
287.104248	119.770195
287.111511	2039.544556
287.127472	31.308266
288.13501	88.09951
289.150055	19.336655
296.140045	101.087173
299.10968	35.976246
300.118866	96.080193
301.127594	442.762085
314.125549	88.225815
314.135986	135.683899
316.135773	37.583778
316.150116	6463.091797
316.170746	112.457031
334.160706	2713.185059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217871
PEPMASS=337.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 5145-52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCCCc1cc2c(nccc2)n(-c2ccccc2)c1=O
INCHI=InChI=1S/C20H20N2O3/c1-15(23)25-13-6-5-8-17-14-16-9-7-12-21-19(16)22(20(17)24)18-10-3-2-4-11-18/h2-4,7,9-12,14H,5-6,8,13H2,1H3
INCHIAUX=JYVIMETTWDHLFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217871
SCANS=6388
43.018253	115.320694
46.06221	10.54338
51.022907	38.08437
64.025368	58.710617
67.054993	32.555611
77.038124	294.166443
78.033318	79.496361
79.054054	13.72576
82.403008	19.724958
89.038528	627.790955
89.043579	91.619522
89.055244	49.692371
104.049324	232.880035
105.069054	34.011311
115.054482	23.436647
116.049667	1481.982178
116.063736	11.825915
129.046051	100.778099
131.061157	183.534546
134.058899	50.083969
142.062851	32.563259
155.061417	46.366768
156.082977	52.044621
169.070114	28.816814
180.080612	200.89035
183.102295	58.33028
184.093262	32.733253
184.221146	13.89423
191.06044	48.128323
191.072235	71.969505
195.089767	25.190111
205.077805	74.549377
206.083755	542.162964
207.091187	1951.538696
207.103653	36.324238
211.087601	65.858345
223.086807	100.105919
233.108749	56.20462
234.077881	644.599731
235.086151	10919.881836
235.105347	85.614029
237.08847	38.503166
247.080643	32.543278
247.088058	128.490601
249.10144	208.743362
249.138947	234.772705
261.099274	26.19471
261.104706	46.49004
276.882874	10.97246
277.110809	33.338287
277.125519	19.088041
277.133789	10268.979492
277.148438	45.857235
277.153839	67.362968
277.186127	11.664799
278.145172	22.610609
279.159027	16.608732
295.144318	2968.83667
295.158905	39.902191
296.158112	20.721941
337.153534	397.031006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217872
PEPMASS=417.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 70676 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1
INCHI=InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
INCHIAUX=UUPITLNVYVCTFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217872
SCANS=6389
39.023392	496.886383
39.026546	124.478584
41.038979	1661.856689
41.046501	27.060163
51.2374	48.903034
56.05022	227.381897
67.054871	112.595573
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69.069977	5364.69873
69.077187	47.468044
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82.067299	142.35994
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109.076019	7255.39209
109.774445	14.072422
118.796028	51.327511
123.091354	251.613998
165.138565	31024.498047
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165.153458	384.291382
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166.341568	11.505977
194.095627	30.261354
253.079376	834.897339
321.138367	217.893677
417.202209	21.885353
417.299072	59.634216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217873
PEPMASS=548.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darunavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)
INCHIAUX=CJBJHOAVZSMMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217873
SCANS=6390
30.941404	126.0
35.097157	11.0
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69.03376	19229.265625
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69.155533	37.0
69.288818	32.0
69.562325	59.0
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70.014984	11.0
70.167511	30.0
70.285973	13.0
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80.049591	129.0
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100.14389	11.0
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120.081909	365.909485
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220.166458	91.0
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225.16066	25.0
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617.252319	11.0
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773.089783	11.0
781.426819	11.0
795.964661	11.0
920.309143	11.0
1189.854248	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217874
PEPMASS=350.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silmitasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1
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INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217874
SCANS=6391
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123.080353	40.754116
125.038544	88.033913
127.019516	214.53981
129.01535	37.754047
131.025452	93.358276
140.050369	347.706085
152.048767	787.183472
153.045349	144.061127
167.059036	202.604858
168.044464	73.817673
177.044907	140.32692
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223.050232	1243.652588
223.06723	50.859783
241.055054	90.939896
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270.103882	27.867012
306.080536	97.055214
314.088593	105.818756
314.095245	720.481995
335.049072	40.570663
350.043365	51.763763
350.069641	8535.402344
350.088135	88.756508
350.095581	108.815346
350.129669	24.777653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217875
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medrysone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C
INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3
INCHIAUX=GZENKSODFLBBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217875
SCANS=6392
21.378803	18.832577
39.023651	46.857719
41.038425	83.431412
43.018158	2065.733398
43.055	47.904114
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55.054424	384.013306
67.054359	802.851807
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85.065041	523.420837
91.054466	992.210815
93.069855	895.972046
95.049339	197.125336
95.085403	1365.919067
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105.069908	1507.474243
106.052612	60.024632
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111.079697	260.424438
115.055176	136.980682
117.068886	463.23703
119.085564	1367.464966
121.066101	403.75293
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123.080421	1000.072876
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133.10141	994.270752
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137.790894	16.850122
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182.111374	72.866158
183.116653	168.203751
185.092865	68.8349
185.13179	216.903
187.111572	89.407669
187.14621	134.816071
189.128571	391.844971
191.142853	161.898193
195.115326	122.745499
197.131149	223.531601
199.147964	124.596306
199.15416	106.848488
201.126785	79.806038
203.144638	21.836012
205.156433	19.164574
209.132721	126.663841
211.147232	153.327148
213.122269	34.008461
213.16304	195.279602
215.142807	166.066788
217.152451	61.664284
217.161606	144.220306
223.150696	68.469582
225.163651	429.08905
231.138229	49.249065
235.148819	114.868507
239.144058	25.400923
239.177307	81.105904
242.163681	83.189034
243.176407	90.23513
245.192581	52.528625
249.166946	15.29072
251.169373	25.719694
251.177689	112.254677
251.18663	34.012653
253.159424	67.138443
257.15509	237.75882
257.189392	114.58535
265.193542	48.567413
267.172791	143.021637
267.211823	260.662018
269.189301	190.519897
275.164948	29.901407
283.201935	43.297752
285.221985	457.539734
285.242737	52.465225
291.211884	136.960495
309.222443	356.44223
327.232361	773.767578
328.231567	62.479202
345.241669	208.029694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217876
PEPMASS=563.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BILB 1941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccn2)c(C2CCCC2)c2c1cc(C(=O)NC1(C(=O)Nc3ccc(C=CC(=O)O)cc3)CCC1)cc2
INCHI=InChI=1S/C34H34N4O4/c1-38-28-21-24(13-16-26(28)30(23-7-2-3-8-23)31(38)27-9-4-5-20-35-27)32(41)37-34(18-6-19-34)33(42)36-25-14-10-22(11-15-25)12-17-29(39)40/h4-5,9-17,20-21,23H,2-3,6-8,18-19H2,1H3,(H,36,42)(H,37,41)(H,39,40)
INCHIAUX=JBSNALXXNTWUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217876
SCANS=6393
78.035393	117.678322
80.051582	252.368118
96.043938	793.483643
103.053947	173.425461
105.044899	128.736221
106.028717	79.88475
106.064705	68.517204
118.065285	2050.030029
120.081337	3484.56543
122.060417	700.554993
146.060043	9869.196289
146.075317	56.735664
164.071228	920.867615
184.040207	92.275803
207.092102	895.466064
207.104721	110.379021
209.107529	830.714417
235.086105	30322.544922
236.133957	17.586012
243.109955	208.507431
275.155853	207.063309
277.164459	223.184616
285.138519	330.174835
303.149689	33474.691406
304.110596	142.33371
304.176086	13.747133
332.138184	2084.382812
373.208618	130.654266
400.202911	1476.674683
496.203186	144.354401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217877
PEPMASS=420.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACAT-IN-1 cis isomer [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1c2ccccc2CC1c1ccc(O)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H25NO2/c31-24-17-15-20(16-18-24)26-19-23-13-7-8-14-25(23)28(26)30-29(32)27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,26-28,31H,19H2,(H,30,32)
INCHIAUX=ZPORBGGQIAIHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217877
SCANS=6394
43.053696	52.462818
55.016804	102.022423
67.052795	25.705168
77.038933	229.206604
79.05484	1222.606201
81.033264	598.462646
91.054474	4574.500977
91.58252	70.998428
103.054031	723.873108
106.065033	16032.722656
106.169868	11.431376
106.827927	12.874928
107.04924	5687.441406
107.061066	160.961258
107.074814	13.958667
115.043121	128.456482
115.054359	23982.798828
115.059425	19.145918
115.065552	103.383926
115.072289	46.058121
116.043091	26.403431
116.142029	13.904807
123.079323	54.901768
129.071136	127.479286
131.049332	12006.861328
131.06218	293.414917
131.91571	17.78113
134.060181	6626.745605
134.074707	22.963066
141.069763	270.529938
144.057404	78.427284
152.062042	220.592697
165.069519	1472.239868
167.052017	36.409958
167.085114	4103.699707
167.101105	21.375711
179.086212	310.35144
181.064362	107.76133
181.100769	4931.549805
181.109329	260.767822
190.075821	214.66658
190.087967	54.4939
191.085327	1962.494507
194.072708	3741.445801
207.080887	307.210175
209.061462	24.927877
209.076126	15.668786
209.096344	42623.1875
209.113922	490.756165
210.465988	24.143665
211.196594	18.629318
212.106781	4350.358398
219.093018	22.38097
363.253662	90.477333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217879
PEPMASS=468.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217879
SCANS=6396
41.038662	57.050938
43.017906	65.561401
43.054646	56.486095
45.033951	7423.041992
45.03928	95.215256
45.506844	34.197136
57.070278	557.122986
57.438438	11.412523
71.086594	135.158127
85.102791	105.822197
87.044136	152.543152
89.059738	5792.255859
95.085625	67.581329
107.070709	52.10743
133.086121	1151.714111
177.11232	337.438568
239.150375	69.703354
283.17569	197.709702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217880
PEPMASS=489.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217880
SCANS=6397
38.96328	81.592522
69.070091	43.816898
83.045837	17.740072
109.102242	24.987345
123.080956	27.374453
137.134964	24.572451
149.132614	25.324722
157.122772	11.718772
305.158325	179.641861
485.33786	30.484732
487.319794	20.024855
487.327942	17.555822
487.360382	6474.791016
487.378998	97.061508
488.278412	28.988329
488.333282	14.739071
488.344421	24.392267
488.384949	190.219345
489.317719	32.460651
489.343536	28.768253
489.357483	26.595003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217881
PEPMASS=451.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217881
SCANS=6398
39.263329	11.0
42.931419	11.0
43.017906	148.0
45.034489	367.0
46.065186	262.0
58.990379	11.0
60.197968	11.0
61.526154	11.0
64.715302	11.0
71.765785	11.0
89.059525	405.0
102.1912	11.0
103.433357	11.0
123.116066	70.0
168.986389	11.0
172.095734	11.0
175.096222	87.0
237.720459	11.0
243.508942	20.0
302.387268	11.0
307.68689	11.0
317.337677	11.0
386.541931	11.0
389.189667	11.0
407.241211	11.0
494.808105	11.0
518.349548	11.0
527.500793	11.0
612.827576	11.0
617.783081	11.0
623.08783	11.0
683.791321	11.0
725.714905	11.0
840.709961	11.0
875.806152	11.0
895.1922	11.0
1046.264404	11.0
1186.324463	11.0
1201.345459	11.0
1259.206909	11.0
1283.758667	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217882
PEPMASS=473.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phylloquinone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
INCHIAUX=MBWXNTAXLNYFJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217882
SCANS=6399
81.066994	40.104286
473.165741	32.000713
473.344513	6656.986328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217883
PEPMASS=349.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217883
SCANS=6400
43.029591	75.941223
51.022984	134.149979
52.018444	135.86937
53.03896	894.645935
54.034214	132.181976
55.028816	110.378929
56.049496	135.407852
57.014824	129.600021
65.038269	95.958687
67.030365	77.069611
67.04277	193.017715
68.024696	52.08012
69.043724	63.453114
71.028885	321.051392
71.06076	64.409279
72.025024	131.83017
75.99472	377.722107
77.014664	57.715435
78.033852	374.055267
78.042473	55.123646
79.028496	106.363297
81.044853	686.429504
81.059555	63.22982
82.040276	70.742508
82.052605	716.83606
83.048897	113.76622
84.024063	196.512314
87.994987	166.206665
92.049278	172.736145
93.031418	79.670357
93.044342	50.884315
94.039757	336.792175
96.024445	115.32782
96.05587	238.688995
97.019669	730.744385
97.064201	389.897552
98.040031	2291.205078
98.047066	54.747654
99.03569	1022.34906
99.049362	59.283211
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100.989281	62.021355
101.99614	105.796074
103.00563	745.778809
105.002739	163.272217
105.044327	707.751953
108.05558	616.712769
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111.994682	75.227867
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114.034958	63.255375
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115.011169	62.378925
115.031166	303.427521
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120.043671	119.560898
120.055901	860.524597
121.050262	143.395004
122.072433	87.360085
123.037163	85.02594
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125.042114	55.673744
125.050995	18610.644531
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127.004723	91.477997
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134.071747	200.656662
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147.024475	211.463776
147.066483	669.683105
147.074631	69.281609
148.062363	1514.037964
149.08046	162.234375
153.02179	90.114639
155.0383	56.9338
156.031937	416.948883
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160.026321	70.902428
161.082733	262.951752
162.07753	2777.641602
163.073898	83.645187
167.013382	152.432449
168.032394	62.604855
170.048126	80.108932
172.061691	268.313354
173.069916	356.690369
180.033722	112.506546
181.027222	265.245636
183.032211	141.624084
183.043335	4072.716064
185.03714	79.692299
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188.080505	164.198303
189.088516	3732.94873
189.113663	67.340889
190.084763	61.542927
198.054703	226.433823
208.039124	2764.653076
210.054886	97.860428
224.057343	949.596252
225.065018	25062.900391
225.082352	100.506462
227.075562	51.992455
247.109482	126.783195
251.080566	842.976929
251.089859	60.383884
251.102097	51.034851
269.076599	68.740379
296.107635	207.173172
299.117096	50.10075
302.092529	148.443726
313.131683	100.062485
329.103699	174.221695
332.084717	150.769714
349.109406	8101.172852
349.130646	71.270912
351.111877	97.109085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217884
PEPMASS=373.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydroxypioglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
INCHIAUX=OXVFDZYQLGRLCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217884
SCANS=6401
43.017952	188.0
45.032894	85.0
67.054062	250.0
77.038414	129.0
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93.068085	134.0
105.068977	219.0
117.057434	66.0
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122.061447	120.0
123.082817	182.0
132.079849	632.0
134.061066	487.0
135.068161	821.0
136.082947	111.0
136.090271	71.0
137.033661	25.0
137.239655	29.0
150.080551	130.0
150.091248	1879.082031
184.241547	11.0
270.153625	96.0
302.117676	117.0
355.112976	481.0
373.120056	432.0
375.129059	62.0
440.561768	11.0
530.528564	11.0
702.606323	11.0
844.567383	11.0
1063.823853	11.0
1154.035889	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217885
PEPMASS=428.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217885
SCANS=6402
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236.147552	45.990387
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239.138565	365.591614
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240.146729	731.243164
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265.120941	219.547714
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270.181	41.460266
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280.134583	62.887478
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308.126465	384.047211
308.131226	45.898102
365.185242	1377.271118
383.19696	812.445496
428.254913	151.351898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217886
PEPMASS=457.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zatebradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KEDQCFRVSHYKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217886
SCANS=6403
58.066132	181.653641
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263.444275	61.748291
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305.182343	212.940582
457.270203	2943.421631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217887
PEPMASS=380.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1
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INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217887
SCANS=6404
39.535191	15.965882
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363.116211	2387.406738
364.105194	35.105019
364.129913	43.279625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217888
PEPMASS=604.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VZVNFRFMDNFPOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217888
SCANS=6405
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533.062195	19.05348
604.152893	65.107704
604.160461	77.80191
606.150513	205.17775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217889
PEPMASS=424.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160581 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1
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INCHIAUX=STOUWWVMDQWNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217889
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217891
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cetraxate [M+H]+
PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217891
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217892
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WPKPLSFHHBBLRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217892
SCANS=6409
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363.181	64.902992
365.197571	2741.834717
365.219421	16.389492
366.216309	35.233109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217893
PEPMASS=458.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217893
SCANS=6410
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279.101715	254.985321
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345.109192	222.263992
358.121063	41.827374
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430.242493	117.614059
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459.282074	45.907242
459.727722	24.250185
460.975586	25.121832
461.285339	12.748486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217894
SCANS=6411
252.049866	127.559532
253.056854	455.10199
253.065323	50.533226
391.160187	451.532257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217895
PEPMASS=369.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRK-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
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INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217895
SCANS=6412
39.023746	60.225006
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272.116333	109.35746
274.129456	1169.704834
286.130127	536.162659
311.135406	56.848602
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325.151855	66.923027
327.165619	47.241325
369.178772	3065.461426
369.206177	45.028759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217896
PEPMASS=562.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1071992-99-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217896
SCANS=6413
43.040916	15.959612
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562.339966	45.758678
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217897
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115313-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LRPAEWGHKZNZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217897
SCANS=6414
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179.059753	106.586426
214.139206	51.774803
214.144165	182.836395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217898
PEPMASS=437.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MCIACXAZCBVDEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217898
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217900
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
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INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217900
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185.095459	225.217331
186.019958	207.160507
341.083984	26.063425
398.102905	183.871017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217901
PEPMASS=376.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
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INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217901
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156.056625	7582.308594
170.072601	753.881409
185.096146	12823.001953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217902
PEPMASS=452.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Las 30538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217902
SCANS=6419
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452.239777	862.62146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217903
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WPSYODSLCGCWDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217903
SCANS=6420
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430.268951	83.542236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217904
PEPMASS=416.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acemetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O
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INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217904
SCANS=6421
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140.991119	3247.286865
174.092239	627.969971
312.080841	88.513367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217905
PEPMASS=349.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
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INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217905
SCANS=6422
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349.108185	8037.629883
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351.092468	83.671776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217906
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=STOUWWVMDQWNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217906
SCANS=6423
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379.244843	135.543137
396.227478	21.076921
405.21875	62.062553
424.257843	1513.75354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217907
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivaltinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AUGCSOFQTDKPSO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217907
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611.343628	11.0
666.54541	11.0
817.40387	11.0
823.017456	11.0
939.304138	11.0
953.489929	11.0
1012.695312	11.0
1191.775391	11.0
1193.966919	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217908
PEPMASS=457.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zatebradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1
INCHI=InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
INCHIAUX=KEDQCFRVSHYKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217908
SCANS=6425
52.363792	18.413038
55.05537	27.118576
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58.065208	264.504272
70.06546	395.41629
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116.062813	29.351267
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120.056801	93.485374
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127.055557	30.834196
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132.081161	165.151382
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144.056702	54.995323
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149.058823	168.771149
149.096512	31.104755
150.067856	2112.361328
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157.065598	39.809437
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161.060471	66.795273
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162.052689	63.90675
162.067657	160.281708
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165.091064	5145.311523
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174.091064	444.527435
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175.110245	103.262924
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177.09024	1926.108643
178.086121	62.256855
179.106628	420.58844
189.083893	58.668846
189.091766	515.717407
190.086029	265.275024
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196.133545	99.315842
204.09967	162.099731
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207.138504	25.428648
207.235275	34.831097
207.330383	18.902273
207.3974	18.263483
207.404526	31.485224
216.098846	39.745697
218.116837	76.321869
219.12674	44.423195
221.106552	80.167175
232.093689	30.667837
234.108826	93.014587
234.123611	42.412334
234.14856	499.28299
234.157761	42.889389
235.113373	36.148499
236.126175	93.101166
236.163391	105.665649
246.103958	74.545021
246.114273	172.611389
247.121674	283.442902
260.127625	92.056587
262.11969	74.47525
262.129517	36.526165
262.144043	68583.851562
262.162811	946.318359
262.614044	39.503323
262.624146	39.068489
262.981476	28.634703
263.014648	23.050776
263.091095	21.708273
263.113678	21.175909
263.169189	35.292442
263.34906	30.382668
263.480652	19.004538
264.157013	157.804886
264.323456	20.72084
305.182983	166.296371
457.268646	2345.599121
457.277344	186.157837
457.296265	54.750359
457.317841	27.116209
458.268677	77.147087
458.281281	57.079319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217909
PEPMASS=380.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1
INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)
INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217909
SCANS=6426
43.01796	94.558487
55.054897	77.172729
57.034241	65.930595
97.065102	21.708168
99.043579	65.953575
165.070908	24.387594
192.078888	47.644424
193.091339	112.728645
204.080231	90.217964
206.094894	176.418182
217.085922	39.200855
220.112213	75.953072
230.094269	28.569492
232.076859	27.825556
236.054382	53.191257
238.069885	91.358688
246.128265	352.907654
247.134766	375.399048
247.142471	84.780533
248.137039	219.035614
248.14325	698.733582
249.060471	31.623301
250.068161	167.326675
250.726135	15.220913
251.082352	32.658859
258.127808	357.652466
260.142731	197.032059
261.102814	35.976807
264.050049	45.634342
277.093567	51.545128
280.041748	139.446579
286.130188	87.212982
290.101257	217.637939
292.115967	1045.245972
303.149139	185.556686
307.054993	55.630985
321.070129	45.430252
335.08786	37.396591
361.094177	70.377785
361.103271	19.771841
363.116913	2691.601318
365.101379	22.913877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217910
PEPMASS=604.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
INCHI=InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)
INCHIAUX=VZVNFRFMDNFPOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217910
SCANS=6427
39.022556	10.718934
43.019855	26.120359
44.049847	402.918365
70.06488	64.675377
72.080856	1752.958252
73.028282	116.763306
100.112267	13121.626953
100.120872	88.515587
100.125328	50.871769
100.575005	16.388906
109.066719	10.324944
118.116646	35.627857
118.122108	247.934586
153.01059	1768.446289
153.020355	36.307209
153.033966	34.408203
155.007126	364.064545
172.955505	28.362
172.959671	43.145622
174.951874	150.226105
266.060394	27.142574
278.008484	45.956284
278.014526	131.975555
280.01059	61.152515
460.034088	15.209434
604.144653	23.782587
604.153015	31.654772
604.159241	189.008942
605.155151	51.799335
606.148254	64.604767
606.153137	82.585464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217911
PEPMASS=430.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL160806 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1
INCHI=InChI=1S/C28H31NO3/c1-21(29-15-14-23-17-27(31-3)20-28(18-23)32-4)16-25-19-26(30-2)13-12-24(25)11-10-22-8-6-5-7-9-22/h5-9,12-13,17-21,29H,14-16H2,1-4H3
INCHIAUX=WPSYODSLCGCWDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217911
SCANS=6428
44.049416	90.759109
45.033817	354.050201
56.050449	450.216949
65.039673	710.990967
77.038818	2680.022461
79.054398	4201.191406
91.054306	35937.808594
91.06562	451.620636
91.136391	22.20562
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94.041725	117.276741
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102.057365	98.514053
103.054497	6119.733887
105.049805	39.833237
105.070137	14299.500977
106.041016	174.071121
107.049774	369.259399
107.086182	349.848236
109.06424	208.493118
115.054504	2112.090576
117.070023	833.87323
118.041458	542.564026
119.086754	138.170349
120.05761	2128.556152
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128.062042	2760.561279
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133.065063	2133.895508
135.04512	333.717255
135.080612	6092.250488
135.095062	99.007172
138.068283	730.264526
141.06987	4099.009277
143.04744	148.397476
143.085144	359.972473
145.064377	945.729187
146.072418	169.14946
147.081772	339.582947
149.060715	254.599518
149.096466	642.770447
150.067383	4355.583496
153.091248	3875.441162
155.059662	170.755524
155.078247	48.829651
158.073563	711.840088
160.076736	801.585388
161.097549	632.146973
165.069885	1224.998657
165.091125	33691.371094
166.030777	23.319185
166.145966	37.687984
171.079773	3278.917725
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182.116333	349.987427
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189.069458	226.19545
190.079041	443.907959
191.085403	9630.858398
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202.078125	4701.484375
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203.085556	4935.519043
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205.231033	43.425583
206.071365	266.770294
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208.089447	1917.232666
208.133102	3756.222656
208.145981	80.15242
215.085281	934.356201
217.101196	5678.597168
218.071381	177.309006
218.108765	7510.029297
219.080048	6157.089844
220.121918	91.159592
221.095398	1895.134399
229.102524	257.599518
232.111786	583.092102
233.096512	2275.281494
234.033173	11.368798
234.063522	75.017929
234.088821	365.397491
234.10408	37533.003906
234.123566	469.885742
235.138092	83.248062
235.563812	17.475193
245.097961	147.141663
246.105011	1202.542236
247.135284	1303.585327
248.10701	4303.001953
248.118881	644.908569
249.12738	28005.777344
249.147552	178.8936
250.640808	37.69157
250.694962	36.953972
251.127777	258.723328
251.145706	130.443512
261.126526	1037.899536
263.131012	7038.17627
265.145203	4267.825195
265.167175	15.680814
276.137512	1685.240601
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278.17392	455.224121
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279.73703	27.358044
324.159546	175.553482
339.180817	69.726845
400.184631	212.66597
415.205444	84.592346
430.237671	8453.084961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217912
PEPMASS=397.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mirabegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1
INCHI=InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)
INCHIAUX=PBAPPPCECJKMCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217912
SCANS=6429
69.045883	73.703796
77.038979	67.328918
103.056541	170.601501
113.01664	1849.157349
115.032303	140.297714
118.065269	123.137283
120.080025	2130.761963
128.049118	335.043243
141.011505	32.49316
146.060089	1125.845093
260.083649	145.365341
265.13623	86.733032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217913
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cetraxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
INCHI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
INCHIAUX=FHRSHSOEWXUORL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217913
SCANS=6430
28.539324	65.343918
39.023197	346.806854
41.039459	537.487305
53.039131	1012.261597
55.054592	11770.850586
55.063457	43.064472
55.105915	14.709258
55.636505	40.266552
65.039032	1419.826782
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67.054474	40290.167969
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67.782135	37.676128
77.038696	1512.17395
79.05442	1394.527222
91.053802	1503.423462
93.069962	10328.350586
93.07666	102.708801
93.089523	99.703804
93.695908	24.287487
95.048637	227.111725
95.085754	136071.015625
95.097702	2490.100342
95.554474	30.493765
95.569038	24.519604
95.843788	12.727301
95.858482	57.567226
95.945618	53.731045
96.143761	34.501194
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96.501793	19.559244
103.05365	364.21048
105.044067	77.431976
105.069038	181.850357
107.049011	15553.415039
107.055298	162.549423
107.06057	157.271606
107.608131	19.095011
108.060303	30.544861
112.112747	1208.446045
119.048347	42.698093
121.06469	1207.662354
123.080994	1147.741089
133.028214	111.725517
147.079758	97.712036
149.060883	415.210175
185.0979	83.027245
201.127213	729.86377
289.144623	87.473862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217914
PEPMASS=373.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydroxypioglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
INCHIAUX=OXVFDZYQLGRLCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217914
SCANS=6431
43.018188	442.544678
45.033436	250.919983
64.109978	84.96666
67.054489	1614.534546
77.039551	592.047668
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79.054138	395.668335
80.049583	596.076843
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108.079796	1136.430908
117.056953	253.685654
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122.058762	611.233032
122.065147	118.431305
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134.060104	6585.165527
134.068924	102.789673
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135.06752	13804.71875
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150.040695	56.748333
150.09111	36785.363281
150.105881	315.632202
150.112732	94.593033
151.077988	21.251667
151.274765	71.230331
212.111664	95.461998
238.123123	415.088989
355.110962	8375.993164
373.120483	9770.194336
374.649719	16.759001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217915
PEPMASS=365.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1
INCHI=InChI=1S/C21H24N4O2/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,27)
INCHIAUX=WPKPLSFHHBBLRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217915
SCANS=6432
37.007214	49.937809
39.023769	133.116608
41.038895	441.993835
58.06554	53.782162
63.023708	57.003895
67.053864	50.837143
70.065865	154.342407
84.04451	45.481731
90.034203	958.450989
90.040665	73.636528
104.050453	73.323288
105.05294	31.075352
106.064224	65.456131
118.02816	268.965363
118.065903	173.308975
120.044632	45.041283
120.08075	1106.594849
129.042938	25.921587
132.043213	110.613068
132.079773	171.304489
142.062363	41.402054
145.038681	124.438087
146.023666	24588.285156
146.447205	16.102858
146.620224	19.896547
147.09404	25.244396
160.075851	196.225922
160.097885	65.138489
163.049988	829.511047
163.06012	57.564091
163.123062	292.631958
175.050171	11869.695312
175.067337	90.335014
175.121399	76.755959
193.060638	170.664841
202.869308	10.246284
203.08139	23520.378906
203.095978	50.727959
203.102692	18.624796
203.486206	19.469742
203.882767	25.839279
204.414612	21.637018
204.680634	16.639729
246.125702	92.057487
363.185852	89.844955
365.196899	3191.355225
365.213562	65.849289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217916
PEPMASS=458.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217916
SCANS=6433
39.023964	170.275223
41.039055	496.789124
41.832062	20.315693
44.049942	942.352783
54.03392	23.777632
55.054302	1607.5177
55.063961	41.524487
56.049728	2452.267334
56.056992	56.452419
58.065079	1265.851074
67.054123	86.511841
69.070099	3474.968262
70.065201	883.099915
82.06675	59.732872
83.072769	146.356644
83.086327	241.257797
84.080688	14725.810547
84.092659	39.560181
85.076706	16.378683
85.088593	4965.597168
85.097153	40.580681
86.095345	785.810913
97.089195	178.895859
98.096336	2051.290527
103.054863	59.1101
105.068428	67.517708
107.048599	308.221191
110.096962	468.015137
112.046799	15.7315
112.112137	37532.445312
112.12355	194.809052
112.125397	13.912543
112.372025	16.887766
112.99752	26.652689
113.041985	19.305975
113.108551	48.36599
113.24675	25.271954
119.047935	49.588467
121.031052	107.460167
121.065346	100.555664
123.043953	171.246323
131.049988	65.759834
133.064682	134.878311
134.066833	52.204945
137.063965	22.786209
183.081085	50.082359
206.153595	106.055893
207.083389	40.581661
220.087357	116.274574
223.075607	48.273277
225.092682	56.652702
235.073837	23.520653
236.079636	24.93729
239.068787	26.796835
245.097778	16.443279
251.070633	160.00058
253.086395	2241.658447
254.096222	15.18466
263.105774	300.501801
279.103363	80.903381
280.104095	29.876556
329.116516	46.102421
331.077759	26.608883
331.096313	172.310303
345.112396	116.558556
346.124176	34.43116
373.141144	483.21875
431.243591	61.841244
458.209656	98.824875
458.214233	97.262512
458.232574	12268.689453
458.25531	87.862984
459.744629	23.926693
459.898773	22.821142
459.991425	14.677526
460.259247	26.113808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217918
PEPMASS=369.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRK-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
INCHI=InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217918
SCANS=6435
35.999607	70.540688
39.023827	259.080383
41.026947	90.142715
42.034538	752.339783
43.018612	202.899734
43.030006	74.497299
52.018227	124.403214
53.974274	79.05751
54.015705	21.387363
54.034184	4480.14209
54.040318	66.444305
57.046249	72.844612
57.070236	718.887024
64.018661	520.187317
66.019424	74.183563
66.033875	127.375679
67.043503	71.214806
68.013451	413.517456
68.049828	121.186615
69.044891	2148.892822
77.038422	193.19957
78.034241	276.911285
79.018082	58.67382
79.05423	112.269424
80.013245	56.340801
80.050552	23.147442
81.045593	120.52076
82.029984	60.720219
84.054977	720.401428
91.054398	63.913025
92.04924	82.549881
93.009315	125.133034
93.044571	178.824265
93.992767	69.696877
94.013847	90.860458
94.040787	94.097137
94.066315	256.246368
95.980537	52.525959
96.036049	28.429096
96.044624	305.230164
96.055809	34580.675781
96.069092	246.253708
96.135078	23.732487
96.802475	15.850556
97.039536	93.213356
97.05146	447.426117
97.062859	2467.64917
97.074295	43.385262
97.196976	31.663683
104.01239	40.576057
105.043747	178.256012
106.029114	118.79467
107.058609	51.8339
108.056541	60.844234
109.039604	1442.412354
109.051964	33.90451
111.066467	633.073914
114.066673	378.378021
120.045654	213.999222
121.038521	116.028084
122.034256	238.492737
122.070992	168.300171
132.019424	161.358017
132.05513	89.879417
133.040863	60.641678
133.064133	90.151176
133.076782	181.477615
134.034592	454.729858
134.071609	109.296776
136.049698	109.82119
137.048004	67.996429
146.035553	36.271893
147.03154	45.41275
147.079758	71.093964
149.033783	94.636421
150.067932	186.295425
160.059906	24.748911
161.046204	441.676849
161.052643	88.837051
162.076004	115.428108
174.065414	67.601196
175.060913	72.576447
176.057587	52.755535
187.070602	36.225281
188.045624	57.414005
203.039978	79.651306
203.055984	11694.130859
203.0737	51.306614
203.091583	46.347515
203.155029	26.738096
204.077759	71.192436
205.083023	1450.046265
214.087769	45.134712
218.065765	128.451248
230.067474	636.706604
230.09404	67.081688
231.122086	78.403122
244.12146	146.433853
245.108383	40.254768
245.119949	143.683929
258.099274	412.110443
258.134766	270.811432
259.119019	3570.876465
260.126312	92.752594
261.148499	87.384148
261.163544	27.007605
274.130035	880.632568
282.103577	27.356785
286.116516	72.399979
286.12973	585.59906
313.115631	4109.566406
369.178101	3549.262207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217919
PEPMASS=562.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1071992-99-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)
INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217919
SCANS=6436
56.049191	30.092411
58.065434	989.120422
70.064796	40.879536
96.079918	40.574631
97.074669	26.26091
99.091377	32.752651
113.107307	26.645098
125.10788	10.014761
127.088646	21.768589
137.106827	38.210232
142.122559	73.376175
152.061829	288.931854
152.066849	13.645923
152.074997	13.169658
165.070023	495.723145
167.051987	11.77266
167.085403	11580.762695
167.096924	129.660614
167.115845	40.9062
167.217072	16.60647
168.097977	20.444677
170.117813	101.026268
180.140518	12.314651
193.097229	30.697651
197.165863	132.354492
242.187286	17.788055
277.150848	22.657225
293.167206	58.227421
295.190277	16.699577
320.197327	25.028111
334.189178	54.900337
391.235596	26.718325
392.241852	27.915152
407.249237	14.631785
408.267303	34.437531
432.267517	68.682976
477.287567	128.628876
505.281281	18.701519
531.293457	21.195442
531.304138	79.671272
584.322815	174.319672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217920
PEPMASS=584.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1071992-99-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)
INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217920
SCANS=6437
38.964119	12.026929
109.066902	18.37105
167.08577	139.62883
428.234528	14.038866
430.25415	37.164803
458.239746	17.201778
499.268707	46.183018
509.246155	21.578676
509.25354	18.203144
525.286499	19.022703
583.305054	10.818517
584.214294	12.777397
584.280334	22.267365
584.303955	16.21941
584.322021	4906.957031
584.351074	56.707798
584.359619	18.190481
584.392029	18.394026
585.303406	33.692268
585.36731	19.231495
586.318237	52.547859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217921
PEPMASS=372.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEFLOXATONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1
INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217921
SCANS=6438
43.01796	37.137558
61.011898	30.784201
95.086197	28.678448
120.997307	61.999142
123.080574	44.584339
134.980682	23.046677
214.917267	19.621088
249.038498	17.090572
372.10675	23.566685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217922
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115313-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3
INCHIAUX=LRPAEWGHKZNZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217922
SCANS=6439
81.071144	73.850868
115.053215	40.631844
126.091537	500.012848
128.061523	461.411804
141.069687	360.583221
142.072906	37.379734
151.053635	725.927429
151.073685	60.691608
152.062088	12767.681641
152.074097	196.316116
152.079971	65.396576
152.919434	18.346407
165.05925	51.517475
165.069427	10062.191406
165.080994	210.710785
165.087265	45.969769
165.113968	68.403404
166.096832	52.401176
167.003128	60.435448
167.062241	20.40457
167.07518	84.138611
167.08548	75401.320312
167.101303	527.593323
167.20726	21.783718
167.459885	19.367863
167.467102	24.736885
167.712891	10.036022
168.014526	17.913931
168.026779	14.591249
168.074448	42.270081
168.147842	13.088341
168.226486	44.068729
168.344803	26.502419
168.363144	11.551064
168.465622	27.10461
168.614258	26.195683
168.755035	18.656408
168.952713	11.482388
169.014206	13.477113
169.06781	132.238556
179.061417	117.317329
180.063416	91.109612
214.14241	87.695015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217923
PEPMASS=437.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ertugliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1
INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3
INCHIAUX=MCIACXAZCBVDEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217923
SCANS=6440
43.01899	65.993889
55.018482	62.20256
57.033199	71.844925
61.029377	328.519775
69.034142	42.357418
77.039604	24.68119
81.032997	56.248432
85.029648	89.610939
91.03746	62.440273
107.049507	757.061951
115.054573	134.291428
135.080719	609.242188
137.016098	37.840046
144.054413	39.663738
151.030258	37.117355
153.009247	198.57431
154.077225	35.030666
165.01004	81.688843
165.068085	61.554684
171.041534	48.025814
172.051804	75.700119
181.067154	69.023796
183.019165	70.475456
189.048737	36.75853
193.039505	12.844323
201.045166	105.389412
203.044907	70.066917
207.020981	1110.665649
208.018463	51.2248
209.018433	181.640427
217.038483	23.07715
273.06781	1528.44519
273.079529	36.459278
279.041534	24.197338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217924
PEPMASS=398.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217924
SCANS=6441
43.019611	47.31868
93.070229	46.352341
95.086472	44.790131
97.06485	78.862801
98.020676	50.474503
105.069817	26.553024
123.041443	65.044556
127.056526	12.045962
154.077225	46.390831
155.088943	72.815277
156.056793	126.778687
161.09671	37.458027
185.00441	41.528553
185.011612	73.323067
185.095703	180.642746
186.018509	197.792603
220.050598	35.970539
221.064102	25.342375
398.105255	145.490311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217925
PEPMASS=376.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217925
SCANS=6442
61.010582	120.407501
76.039848	225.778015
115.054527	435.481598
118.030586	259.518707
127.05468	511.629913
128.062469	1754.960938
129.069962	3826.897949
141.068848	288.519012
145.063522	183.407364
153.069931	1061.645508
155.048935	958.102051
155.059219	202.963287
155.08551	3291.36499
156.056854	13977.079102
157.079437	44.115887
157.101593	183.333572
164.037735	99.296135
169.063904	147.444519
170.072357	917.372253
185.095978	23768.349609
186.19635	43.925896
187.502396	35.074013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217926
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Las 30538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1
INCHI=InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3
INCHIAUX=BIZCZAJFIUSFDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217926
SCANS=6443
39.02309	65.544182
41.025936	56.796535
42.034504	892.859985
43.042458	36.77956
44.049946	379.292725
54.034069	290.976837
55.054337	666.959106
56.049793	2993.184814
57.05735	301.49231
57.06226	40.97242
58.065479	987.297058
67.055153	171.863327
68.049568	269.370056
69.057648	665.132324
70.071526	57.679749
71.072952	301.400421
77.03891	119.210175
79.055084	269.823334
80.049889	193.929092
81.070633	153.386063
82.065361	1582.032715
82.071663	18.434072
83.029663	92.076469
83.073769	282.499664
84.081001	4810.236328
84.088821	89.214653
85.089149	784.69165
85.099266	35.547062
88.077515	82.882355
89.038986	28.369438
91.05426	351.187561
93.070076	220.616913
95.029449	136.867401
96.081184	2218.104004
96.088913	60.914227
97.043686	34.368832
98.096291	735.785278
103.054779	380.143311
105.069962	1321.592407
106.076225	33.489323
107.085487	62.918564
108.08078	830.241333
109.044846	7435.845215
109.057625	53.080292
109.065208	56.670685
109.082886	24.474207
110.096397	1355.386719
110.172813	23.895235
111.098518	41.578663
115.054161	287.145844
119.085922	141.953461
121.045097	328.78952
121.064529	395.683136
121.101173	286.943268
123.023827	2317.158691
123.036957	43.313675
123.060524	710.775574
123.082481	101.349594
124.03273	60.094669
124.055092	71.509193
127.051964	67.039619
129.043274	79.697121
131.086075	128.657272
133.044998	451.649628
133.066696	49.166336
134.072861	154.571259
135.060104	1606.357178
136.055756	129.746719
141.071121	21.756989
146.052872	32.920788
147.060852	1237.539062
147.08078	240.201904
149.060791	54.089531
149.076324	338.835938
149.096207	1716.687744
149.113083	69.569054
150.070709	96.650284
153.070297	224.003998
159.060974	51.261814
160.066879	66.162704
161.074646	398.058563
164.064301	23.124712
173.075897	432.211853
176.086868	412.234009
178.102173	449.125092
178.122055	819.479126
178.137955	22.508474
183.057648	115.562408
183.063873	25.386486
188.086716	221.870651
188.095886	31.248016
189.09552	23.625534
190.102127	500.101257
191.114517	102.598198
192.13916	548.786072
203.066544	2987.550781
204.116562	66.50663
204.123672	55.914177
204.138596	810.489014
215.065704	40.074211
216.076248	50.982349
216.118378	120.188217
217.081512	54.661182
219.062393	873.556702
227.066345	107.078812
228.063232	44.277504
229.080841	87.606789
230.152771	37.070232
233.074417	115.293922
236.102158	57.254147
240.073502	113.914734
241.080811	203.593185
242.080399	24.885794
243.084869	195.56221
243.097809	1124.020996
243.117279	52.602386
254.089661	63.165722
255.096878	130.508972
256.106049	429.175568
267.098633	59.342442
269.114319	77.870384
270.108337	451.564789
281.114685	23.941345
283.115662	123.223099
284.124603	6003.8125
284.142487	57.899757
286.144104	50.828732
286.151581	17.405279
287.14621	48.805416
297.123505	33.141857
298.140137	560.620544
312.142792	69.383553
312.156433	14076.657227
312.171051	67.490105
312.181366	19.636972
314.161102	22.125401
315.170074	25.164228
330.167389	934.085938
331.175262	16.946093
433.873718	21.987638
433.966064	25.118177
434.229218	14815.467773
434.255127	65.166161
435.252655	112.370583
435.323914	23.151535
452.223663	76.855492
452.239166	560.849304
453.248779	38.967781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217927
PEPMASS=416.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acemetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O
INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217927
SCANS=6444
75.023483	176.192337
93.032806	156.715103
97.065338	119.370934
109.063438	73.984818
110.999611	6528.590332
112.99704	830.9646
129.009628	1006.953674
138.976486	66.838036
138.994507	28052.128906
139.007019	1763.791382
139.715302	24.055676
140.116577	28.477224
140.991669	4269.135254
141.010269	105.815475
174.091293	989.091614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217928
PEPMASS=424.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160581 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(C)N)cc2)CC1
INCHI=InChI=1S/C25H33N3O3/c1-3-31-24(30)25(21-7-5-4-6-8-21)14-17-28(18-15-25)16-13-20-9-11-22(12-10-20)27-23(29)19(2)26/h4-12,19H,3,13-18,26H2,1-2H3,(H,27,29)
INCHIAUX=STOUWWVMDQWNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217928
SCANS=6445
44.039436	1426.973511
77.0355	144.821976
79.050682	101.143951
80.047676	44.383354
91.055023	141.064407
93.055214	159.909088
93.068069	409.480347
103.053818	931.097534
105.069771	54.81459
118.064377	162.030533
119.911819	10.823604
120.08036	21386.445312
120.092598	210.598221
120.851448	22.09226
121.749382	34.42141
146.096436	388.275879
191.119156	1912.195068
246.15123	408.815735
307.178223	125.011147
350.22348	1588.773193
353.221436	937.861267
378.218781	122.742592
379.238129	131.320175
396.234406	106.52562
424.260315	3446.762939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217929
PEPMASS=349.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217929
SCANS=6446
43.019108	151.949341
44.04026	119.179207
51.015179	181.067307
53.031227	655.980835
54.027493	126.63089
55.022312	126.453339
56.043892	190.990723
57.006901	361.124084
63.992348	73.511658
65.033691	126.42276
66.02948	138.731018
67.024246	121.548599
67.038612	167.646194
69.040703	268.721741
71.025597	434.472168
71.057884	157.535172
72.020752	114.540352
73.975662	135.039444
74.037201	97.071419
75.991455	495.577881
77.010361	159.105988
77.990845	84.780029
78.031181	967.892883
79.026062	110.669487
81.042046	884.692078
82.03717	121.610924
82.058647	68.106133
84.021843	92.150894
85.029739	75.283791
85.977875	157.086838
87.992378	340.803284
92.048622	227.349854
93.043488	275.381927
94.038269	335.606293
96.054482	464.565338
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98.03862	2209.011475
98.070366	930.65564
99.034348	1379.166382
100.988731	172.702103
102.009171	144.709015
103.004471	799.508179
105.001648	126.172752
105.044426	875.023926
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108.045021	65.993439
108.055374	729.194641
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111.994591	80.039543
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115.005562	671.077026
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120.055466	686.914429
120.068298	129.179794
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122.070648	92.647881
123.034225	117.108574
123.066498	12914.317383
123.074982	111.055794
124.06218	134.735352
125.050766	24351.144531
125.063393	196.683167
126.047218	206.692093
128.000854	536.854614
128.009033	141.907883
128.026016	61.757675
129.02153	538.903687
129.996307	61.118637
134.071487	217.408676
136.063858	74.552315
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140.012161	109.371628
141.021164	130.087585
144.020584	398.815338
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147.066864	937.626709
148.06192	1712.682983
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153.022202	114.092316
154.017334	194.133011
155.039124	142.565323
156.032883	1005.48114
157.028061	1025.718262
161.082275	148.203781
162.077454	3420.575195
162.091476	74.20433
166.018494	179.898148
167.010696	252.259781
172.061859	236.541473
173.070297	269.924866
174.064804	102.963745
180.034378	130.932465
181.02774	492.564148
183.027435	249.526031
183.043457	3903.131104
185.028183	66.621933
188.082779	155.660202
189.088257	5228.053711
189.107605	93.3246
193.013275	108.927292
197.059082	117.368599
198.052048	187.903854
203.105652	66.075272
208.038681	3050.351562
209.036987	107.982582
209.060593	88.818634
210.031387	64.163986
210.038025	278.808319
210.054092	88.528648
215.104675	177.383499
224.057587	1322.91748
224.066284	71.286125
225.064606	30571.519531
225.083908	173.225006
227.046707	67.613838
227.078033	161.733307
247.110764	85.055946
251.080627	1306.310547
269.069611	92.233299
294.134857	68.729347
296.10553	148.436859
306.068939	70.375816
313.130219	170.6008
332.082153	103.321106
349.109161	9897.420898
351.119202	77.030632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217930
PEPMASS=457.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zatebradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1
INCHI=InChI=1S/C26H36N2O5/c1-27(13-9-19-7-8-22(30-2)23(15-19)31-3)11-6-12-28-14-10-20-16-24(32-4)25(33-5)17-21(20)18-26(28)29/h7-8,15-17H,6,9-14,18H2,1-5H3
INCHIAUX=KEDQCFRVSHYKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217930
SCANS=6447
42.022884	72.582298
58.059612	322.164825
59.058975	108.275108
70.061157	643.169861
77.034698	87.649422
79.051582	379.805389
84.0784	116.426376
91.052757	233.457245
94.075996	106.960663
103.053299	281.898102
103.062195	86.479309
104.059067	29.750631
105.068748	1155.324097
107.049149	470.8508
115.057419	111.843628
118.041298	247.148056
119.050163	142.193314
119.085426	280.502533
120.056763	163.54245
121.064804	317.690948
122.068535	209.992142
131.073654	31.400951
132.081482	376.491821
133.064972	878.120789
135.045013	446.819397
135.081619	683.341492
144.080521	113.916603
145.064941	115.603104
146.072586	473.09552
149.059586	205.231339
149.095215	166.137741
150.067688	2217.072266
158.073685	432.366272
160.074921	438.409424
161.097824	58.872562
162.067459	254.935623
164.082855	525.896423
165.091187	8067.119629
165.10675	95.309929
174.066895	799.752747
174.092087	1172.259644
175.099106	6767.035156
176.117416	47.181618
177.091766	2794.998535
180.112854	152.424072
189.091522	1551.348999
190.085815	647.30304
191.094757	2092.121582
191.107895	173.194748
196.134918	43.191765
206.084564	107.655952
206.117554	29672.214844
206.133789	252.702286
206.142502	14.957768
206.324799	22.264074
207.194458	34.051273
207.420502	37.300854
216.102219	112.775909
221.103653	66.66301
234.110886	35.051739
234.116058	49.82972
234.150436	555.956116
246.112854	213.694443
247.120712	286.961639
262.144257	81239.007812
262.163544	1396.362427
262.349335	27.149103
262.613953	115.196701
262.623932	145.505646
262.798553	25.956161
262.929657	39.633831
263.310486	15.190414
263.441528	44.633144
263.869049	38.906925
264.46933	52.669933
264.931305	27.701595
305.183014	98.359367
358.286896	28.358046
457.271118	2868.555908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217931
PEPMASS=380.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1
INCHI=InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)
INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217931
SCANS=6448
80.046211	23.098801
83.058296	30.522728
84.077042	28.976152
179.085266	41.143406
179.095062	56.115536
180.082001	81.9739
193.090668	174.52887
204.081558	80.412277
205.088913	149.914597
206.094559	193.681854
218.096375	133.213058
220.114288	49.931526
232.116196	103.730553
234.127945	88.10952
236.054306	65.851997
244.108444	56.947029
246.128067	521.303894
247.127319	124.049896
248.142426	1567.630127
249.140305	98.505226
250.071045	78.634224
258.127625	380.448792
259.136383	413.873505
261.103821	121.872108
264.083771	69.388939
277.090881	82.500587
280.043518	98.453857
286.121002	174.807404
290.098145	321.754974
292.115662	1763.324463
292.132996	71.068672
292.860626	21.800779
295.113464	36.160931
303.14798	331.10672
320.109772	83.366531
335.085846	238.303619
361.112061	65.773392
363.116821	3572.656006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217932
PEPMASS=604.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
INCHI=InChI=1S/C30H32Cl3N3O4/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37)
INCHIAUX=VZVNFRFMDNFPOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217932
SCANS=6449
26.871954	37.488197
42.023323	54.909111
44.039589	826.95282
44.043594	56.875965
70.06086	48.637814
72.077141	2822.748291
72.083633	34.832645
73.024841	111.053764
98.095818	39.931843
98.534645	31.40147
99.0429	34.331913
99.947945	22.384806
99.985916	32.831844
100.096107	38.321445
100.103256	37.254929
100.111008	20399.878906
100.1222	245.599731
101.107635	23.75642
101.377228	12.54793
102.20121	11.25668
107.04847	60.097534
118.121826	561.94281
118.12825	18.893396
123.078362	15.323956
125.015656	79.92746
126.018074	25.094856
153.010086	2013.615845
153.0233	64.398186
155.006409	337.587769
172.955841	321.635406
174.952301	95.77652
183.095718	13.084619
263.05249	10.102643
278.011505	139.140244
279.119843	50.398514
280.009308	68.814049
459.038879	11.531566
604.149292	145.354584
604.154358	146.958069
604.178772	29.199041
606.132202	11.245399
606.143005	24.836327
606.150818	149.859131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217933
PEPMASS=430.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL160806 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(C)Cc2c(C#Cc3ccccc3)ccc(OC)c2)cc(OC)c1
INCHI=InChI=1S/C28H31NO3/c1-21(29-15-14-23-17-27(31-3)20-28(18-23)32-4)16-25-19-26(30-2)13-12-24(25)11-10-22-8-6-5-7-9-22/h5-9,12-13,17-21,29H,14-16H2,1-4H3
INCHIAUX=WPSYODSLCGCWDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217933
SCANS=6450
43.008194	148.172028
56.042942	200.548553
65.03363	746.43042
77.035263	1491.800537
78.990326	61.785854
79.051331	2973.912598
91.052254	19569.533203
92.413452	27.161913
93.068428	307.053131
103.053154	3779.848389
103.060478	94.889053
105.069038	6681.171387
105.077278	117.443649
107.048721	109.276115
109.064522	184.469681
115.054008	1111.519409
117.070389	339.420197
118.041138	326.17511
118.064194	160.535263
119.084801	80.895699
120.05706	1101.523682
121.064507	6153.265625
121.084274	77.858398
123.045616	83.764725
128.061569	1197.123535
131.049438	183.148132
133.064774	762.248413
134.064987	59.756069
134.079559	107.121506
135.079819	3722.706787
135.091309	99.187889
141.069733	2268.273193
143.083603	237.387634
145.064117	508.956024
147.079712	354.936859
149.059479	342.848145
150.067612	2516.294922
153.091156	2433.438721
156.055283	528.802124
158.071381	183.601547
161.093857	185.070633
161.286789	68.568726
164.084457	81.63353
165.069244	1120.131592
165.091064	16420.71875
165.103027	316.766571
165.19252	19.72352
171.080276	1854.699097
175.109406	318.931366
176.083008	183.594955
177.068069	90.92112
178.078384	678.068726
190.098083	20.043673
191.085571	5229.022949
192.10022	155.203613
192.112946	79.83522
194.07402	258.342072
202.077621	2276.401611
203.085541	3110.038818
204.078506	93.374107
204.407822	16.243303
205.782059	27.507948
206.108337	608.776306
208.088089	993.468018
208.133087	1977.069946
215.085114	512.203247
217.089813	170.905045
217.101257	3495.865234
219.080368	3021.289307
219.115448	427.831604
220.075546	253.062668
221.096497	965.228577
223.112411	150.841736
229.100311	105.714256
230.106979	133.393204
233.095169	1299.820679
234.09021	282.388092
234.103668	16951.527344
234.125809	63.606987
234.704605	23.319479
235.294144	18.102333
236.117111	288.95813
245.107224	41.331757
246.104416	386.745056
246.129822	133.659729
247.134888	364.89267
248.107437	2420.66626
249.116165	549.30426
249.127151	13403.262695
249.149551	19.928808
250.903595	23.793562
251.123352	144.697418
261.127106	159.375977
261.131531	31.11409
262.118774	79.811821
263.130157	3676.67041
263.204803	10.204191
265.14624	1783.363525
266.151978	2183.001953
276.138794	807.187683
278.139374	61.73106
278.154053	17636.919922
338.180939	116.096954
400.191681	142.835266
430.218567	143.432983
430.238159	4046.468994
430.296722	53.025951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217934
PEPMASS=416.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acemetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(=O)O
INCHI=InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
INCHIAUX=FSQKKOOTNAMONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217934
SCANS=6451
30.425625	11.0
31.917551	11.0
34.124809	11.0
34.737202	11.0
60.475197	102.0
67.048698	110.0
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110.677803	57.0
110.999054	7236.0
111.010216	159.0
111.754463	34.0
111.78933	60.0
111.997864	87.0
112.264786	11.0
112.996857	1006.973694
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115.130257	40.0
118.127396	56.0
126.526978	117.0
127.422508	21.0
129.010574	1394.0
129.017807	111.0
132.823975	84.0
138.784958	78.0
138.84787	92.0
138.907104	144.0
138.916351	26.0
138.956924	94.0
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138.994293	30023.0
139.006561	2139.237793
139.212708	73.0
139.240494	50.0
139.513077	21.0
139.659668	42.0
139.956802	13.0
140.19101	51.0
140.202179	13.0
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140.31192	26.0
140.350983	16.0
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140.879929	44.0
140.99144	4345.296875
141.009888	200.0
141.114914	12.0
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142.045578	14.0
142.060562	12.0
147.114166	35.0
154.02475	109.0
161.095917	115.0
165.089325	96.0
174.092819	910.0
174.286926	11.0
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175.098602	62.0
274.358734	11.0
294.238403	11.0
336.221832	11.0
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434.143616	11.0
453.050659	11.0
468.694885	20.0
529.378174	11.0
545.822815	20.0
642.966919	11.0
711.859924	11.0
725.009827	11.0
773.684143	11.0
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1170.516479	11.0
1202.921997	11.0
1293.037598	11.0
1297.874023	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217935
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cetraxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
INCHI=InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)
INCHIAUX=FHRSHSOEWXUORL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217935
SCANS=6452
31.685816	35.729195
33.020447	31.965305
38.002697	240.551285
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41.027454	892.116882
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53.031448	1239.441284
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65.034019	1704.428223
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67.05957	1165.100098
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103.052589	303.886841
105.033249	41.723145
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107.048172	21580.775391
107.06102	127.158661
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108.372147	27.480038
112.111916	1458.036621
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121.064545	1297.671143
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140.107391	277.499268
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149.060165	254.086365
201.128265	722.858093
229.124619	489.217743
230.125214	69.217102
271.132812	99.098717
289.144531	58.043808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217936
PEPMASS=373.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydroxypioglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)c1cnc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H20N2O4S/c1-12(22)14-4-5-15(20-11-14)8-9-25-16-6-2-13(3-7-16)10-17-18(23)21-19(24)26-17/h2-7,11-12,17,22H,8-10H2,1H3,(H,21,23,24)
INCHIAUX=OXVFDZYQLGRLCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217936
SCANS=6453
38.943634	70.086205
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122.0597	957.144104
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212.108841	74.219795
238.122269	212.779846
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284.112671	83.358101
302.121979	103.578468
355.111755	11129.689453
373.09671	23.741011
373.122101	11324.914062
374.399658	20.164206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217937
PEPMASS=428.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivaltinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCNC(=O)C(=CCCCCC(=O)NO)COc1cccc2ccccc12
INCHI=InChI=1S/C24H33N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,30H,3-5,9,15-18H2,1-2H3,(H,25,29)(H,26,28)
INCHIAUX=AUGCSOFQTDKPSO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217937
SCANS=6454
41.027981	119.0
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211.182404	1442.745605
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223.140762	313.15152
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240.139526	119.346642
240.145752	388.653351
251.126114	111.0
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256.168823	84.0
262.117889	96.0
266.123657	90.0
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268.135162	119.0
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275.108582	75.0
282.150116	80.0
284.193115	73.0
285.201508	734.060242
293.110657	76.0
293.118713	113.0
308.130463	70.0
309.121002	110.0
347.178406	60.0
365.184296	987.0
365.217224	77.0
368.291199	44.0
383.190948	130.242432
428.252869	246.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217938
PEPMASS=365.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2ccccc2)CC1
INCHI=InChI=1S/C21H24N4O2/c26-20-18-9-4-5-10-19(18)22-21(27)25(20)12-6-11-23-13-15-24(16-14-23)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,27)
INCHIAUX=WPKPLSFHHBBLRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217938
SCANS=6455
36.994667	85.263359
38.003605	93.535721
41.026947	263.96405
48.35387	23.117435
70.061897	136.220032
77.035164	55.813728
90.031807	846.782776
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117.057419	49.39431
118.028404	96.870399
118.065071	198.439743
120.007683	32.647095
120.079773	857.775696
123.92382	32.440815
129.043686	71.0224
130.065338	73.932564
132.080978	233.919693
145.043152	112.536789
145.994247	42.325077
146.015121	50.181133
146.023758	24929.724609
146.039429	173.486832
146.375946	10.740743
146.653351	30.030252
146.856934	37.628353
160.07605	242.229767
160.099823	71.777115
163.050369	959.800598
163.123459	333.848511
163.985306	13.967524
175.050461	12083.046875
175.066345	74.619347
175.0746	49.308441
175.121994	85.030197
176.045898	63.578068
185.071075	91.055817
193.057419	148.264191
193.062698	114.385674
201.137161	95.268471
202.14505	41.064758
202.969147	25.816057
203.044205	19.894428
203.057114	26.123756
203.081665	26052.230469
203.098907	168.17337
203.155151	17.770702
203.904495	19.967474
204.396133	15.015126
246.124649	249.103363
363.17923	80.189857
365.197052	3541.501221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217939
PEPMASS=458.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217939
SCANS=6456
27.899601	32.508793
32.332615	42.494862
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65.033302	27.689196
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69.06572	3724.492676
70.061333	1328.753296
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84.07856	16296.186523
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121.02906	63.267632
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133.066055	155.191971
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147.080917	47.136063
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206.152954	59.63279
208.082535	65.243866
215.070374	92.808899
220.093292	13.303413
225.093689	26.777435
231.103104	28.026569
236.087555	38.646282
239.071915	21.226885
245.09761	43.898663
249.090561	76.593292
253.085083	2343.185547
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263.105621	171.520248
279.100128	247.692993
331.095947	201.808594
331.103027	64.874214
343.1008	35.965797
345.113281	21.463699
346.115753	129.17308
359.131714	29.601917
373.144226	434.596436
430.23233	72.055298
458.214111	176.119476
458.23291	14380.899414
458.2565	158.392838
458.455566	21.07877
459.257172	48.493248
459.269745	20.251232
459.326782	14.859193
459.47403	14.452733
459.488556	12.482343
459.610748	10.456999
460.109131	15.896776
460.226959	24.025351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217940
PEPMASS=369.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRK-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1
INCHI=InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
INCHIAUX=QYSYOGCIDRANAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217940
SCANS=6457
21.970684	56.939499
39.010674	169.571045
41.027203	222.577042
42.022816	615.075562
43.007294	339.436371
43.019417	329.91217
52.010509	65.848198
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66.029686	150.837692
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68.009125	438.049408
69.040497	1869.923706
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174.067215	92.684464
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188.043594	49.380699
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199.059174	56.395378
202.063599	61.951534
202.071335	107.479294
202.097855	93.51638
203.056534	12678.460938
203.074661	86.007278
205.082932	2185.449463
212.056915	66.236145
218.068207	297.018677
228.091476	55.693859
230.059753	95.05558
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230.093597	97.99691
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244.12056	141.746689
258.099182	521.673157
258.135864	447.729828
259.118988	3988.525635
259.128998	164.074692
273.118103	51.933987
274.129913	1433.468994
286.129395	464.382324
294.113342	67.584511
297.117584	82.769142
299.147156	60.680214
313.115662	4111.271973
314.112427	134.493164
327.166199	88.612442
369.178284	3699.657715
370.20636	67.281403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217942
PEPMASS=584.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1071992-99-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
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INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217942
SCANS=6459
109.062744	11.664338
111.08136	11.214491
149.068893	40.959923
167.085602	171.761276
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428.231079	45.378513
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527.256714	20.414448
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554.277466	20.492275
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585.103455	10.177292
585.339355	15.085199
585.3479	22.028625
586.318359	26.312233
586.350586	31.088064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217943
PEPMASS=562.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1071992-99-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
INCHI=InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)
INCHIAUX=LSXUTRRVVSPWDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217943
SCANS=6460
34.637222	18.606092
42.023037	38.201721
43.014614	14.212389
56.043289	51.464214
57.063393	87.013039
58.058975	3345.141602
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82.062698	26.886471
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236.139908	91.130447
242.184769	19.291405
252.168869	14.716636
264.169342	29.852055
293.155426	31.429588
293.161377	21.343647
293.167603	181.451752
294.178284	64.593086
307.181702	21.292995
310.190613	42.210579
317.23761	16.887148
320.197296	158.14241
321.197876	57.161304
323.207947	26.527342
324.209839	16.055962
334.189789	122.102463
334.196777	23.893198
347.193054	18.159708
348.207581	24.619801
391.236023	93.134575
391.245178	54.994076
392.239929	34.12141
394.239624	39.150578
408.264496	136.777954
409.268982	61.318428
421.21936	39.828892
421.225342	31.728113
429.227234	17.023796
432.263611	77.332726
447.239471	29.101095
459.277008	23.426834
460.261597	23.893517
477.285217	420.010986
477.296204	31.602625
479.286011	38.341763
479.301636	20.345451
486.277557	21.647697
503.30072	28.216368
505.282257	91.315384
506.291748	14.771352
513.281067	24.963655
513.295288	19.226061
531.296448	636.282654
532.293457	65.337463
533.286499	22.714123
562.33551	43.191048
879.191772	18.667864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217944
PEPMASS=372.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEFLOXATONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCCC(O)C(F)(F)F)cc2)C(=O)O1
INCHI=InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3
INCHIAUX=IALVDLPLCLFBCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217944
SCANS=6461
43.008217	41.058998
45.022503	25.169161
123.043457	59.74762
123.077972	17.375633
215.031616	31.243771
240.034073	20.942614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217945
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115313-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H31NO3/c1-2-27-23(26)19-20-13-15-25(16-14-20)17-18-28-24(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,20,24H,2,13-19H2,1H3
INCHIAUX=LRPAEWGHKZNZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217945
SCANS=6462
22.60478	17.613571
26.118296	33.684376
26.331059	12.781796
125.497925	25.560873
126.091278	422.073639
128.053864	63.320854
128.061798	394.563141
138.721542	27.694971
141.070023	526.680237
151.054886	562.823303
151.069748	33.125385
152.033508	24.829967
152.050293	104.35685
152.062119	12990.180664
152.077118	203.921448
152.657257	26.640068
165.016678	28.848345
165.070053	9268.827148
165.07959	147.185425
165.087555	75.496704
165.939316	17.003786
166.089127	127.914444
166.11084	44.102818
166.930878	27.909281
166.957199	25.522108
167.02359	16.517046
167.034424	56.551331
167.048752	41.109509
167.074463	105.125687
167.085495	69674.375
167.1017	588.145325
167.109436	20.78997
167.181808	19.17252
167.235336	16.027304
167.307327	43.568222
167.393127	14.489413
167.447144	45.446785
167.454773	24.421728
167.462067	26.334814
167.470245	28.147243
167.642776	12.685767
167.769943	23.53153
167.82605	12.281992
167.955109	22.45756
167.99321	27.236929
168.331436	10.484703
168.339783	19.849516
168.358932	35.218266
168.447083	17.06735
168.531372	22.922409
168.642807	16.897461
168.666229	19.652834
168.675079	20.265156
168.732407	24.958496
168.789246	50.2276
168.802231	17.897402
168.836929	25.136686
168.868225	16.261446
169.064972	115.257782
169.673325	20.248137
170.067947	31.683266
170.133057	15.128796
179.058502	51.648605
214.143967	138.187836
215.142487	54.250706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217946
PEPMASS=437.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ertugliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1
INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3
INCHIAUX=MCIACXAZCBVDEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217946
SCANS=6463
43.007023	70.619141
45.023819	63.645641
57.026611	117.922379
61.022755	452.936951
68.992752	48.900082
69.029259	53.048046
73.023651	78.149811
81.030655	77.442963
85.026146	240.550217
91.036705	35.869911
91.051033	63.761639
97.027145	50.139439
97.064026	30.915237
105.06881	11.618009
107.048325	1282.586792
107.056694	76.457657
115.054146	96.557014
124.007164	75.378868
133.061798	37.186142
135.080307	938.39624
139.033875	56.607342
144.056763	106.083939
151.029861	36.472992
153.010315	149.316498
153.069809	84.711601
155.003769	36.000172
165.007965	90.813789
165.069534	79.025826
166.085907	46.42532
167.024414	53.637199
177.047836	39.101151
179.027954	109.430168
181.008133	63.439075
181.061203	54.498795
195.020676	46.635601
201.045822	209.758621
205.005585	38.744019
207.020966	1922.362915
209.01828	134.292023
209.06012	24.353502
217.03862	26.970892
237.091354	32.372696
273.067322	1790.603394
273.360657	12.075455
275.065338	325.459778
297.05069	25.76557
325.100983	41.944286
345.090729	74.276978
355.114136	23.516146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217947
PEPMASS=459.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ertugliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2c(Cl)ccc(C34OCC(CO)(O3)C(O)C(O)C4O)c2)cc1
INCHI=InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3
INCHIAUX=MCIACXAZCBVDEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217947
SCANS=6464
24.250061	11.0
31.228598	11.0
36.004692	11.0
39.176079	11.0
43.184456	12.0
50.536003	11.0
59.043381	139.0
68.822517	11.0
69.067734	172.0
80.91629	97.0
83.08255	89.0
90.604607	11.0
93.068642	73.0
97.064026	106.0
102.418945	11.0
104.251884	11.0
105.868233	11.0
109.066032	131.0
109.102119	138.0
109.446915	11.0
111.043282	162.0
113.365829	11.0
123.042336	251.0
124.966522	12.0
133.064835	112.0
135.079834	70.0
142.262802	11.0
151.257706	11.0
153.090546	88.0
154.317276	20.0
164.10199	66.0
165.069153	93.0
211.016571	90.0
214.287125	20.0
216.37056	11.0
237.546219	11.0
272.126007	11.0
303.502472	11.0
312.071655	81.0
325.143463	100.0
328.741577	11.0
444.453552	11.0
447.039978	11.0
457.282684	57.0
459.114929	45.0
461.257751	84.0
509.406372	11.0
537.678345	11.0
546.498169	20.0
549.999084	11.0
555.537842	11.0
557.716614	11.0
575.465881	11.0
589.917358	11.0
636.436707	11.0
637.689331	11.0
652.495728	11.0
717.771729	11.0
732.624207	11.0
831.184326	11.0
843.982178	11.0
848.550354	11.0
871.11261	11.0
947.462708	11.0
980.672852	11.0
992.430359	11.0
1048.623657	11.0
1072.224487	11.0
1084.143799	11.0
1106.23645	11.0
1137.302734	11.0
1209.83606	11.0
1234.62146	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217948
PEPMASS=398.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217948
SCANS=6465
43.00914	49.516415
79.051674	48.770412
85.026299	40.565079
97.062386	32.478947
128.058014	13.457132
137.055359	40.395325
152.032211	37.308052
155.981735	22.28174
156.058426	191.490967
185.01413	39.117054
185.096512	125.891121
186.019531	125.340408
225.109406	18.124697
341.077484	24.791773
398.102234	100.704597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217949
PEPMASS=376.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217949
SCANS=6466
57.028023	132.695145
61.004124	66.466835
77.034973	100.448914
115.053406	166.783951
126.099045	16.868406
127.0541	201.6409
128.061005	562.331543
129.069794	1287.124023
141.070755	55.499344
142.078094	176.32457
150.576752	21.454563
153.069992	439.196503
155.048294	258.343109
155.056915	152.254364
155.08519	835.413757
155.096939	71.131248
156.056885	5580.128418
156.068268	25.616917
156.987366	14.765419
157.100967	87.765274
157.110825	29.587902
169.066254	119.949516
170.0737	549.405151
185.096176	8751.239258
185.10733	86.754333
185.118576	45.50478
186.170486	14.230938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217950
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Las 30538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)ccc1
INCHI=InChI=1S/C28H31F2NO2/c1-20-4-3-5-21(2)27(20)33-19-18-31-16-14-24(15-17-31)28(32,22-6-10-25(29)11-7-22)23-8-12-26(30)13-9-23/h3-13,24,32H,14-19H2,1-2H3
INCHIAUX=BIZCZAJFIUSFDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217950
SCANS=6467
34.860256	40.275196
41.014549	113.512192
42.023041	827.752747
44.039192	473.771179
54.02681	212.359848
55.047146	796.894836
56.043053	2916.728271
56.055077	64.11776
57.041485	21.787516
57.054737	47.497368
58.058937	1274.659058
67.050209	75.154175
68.045731	361.243988
69.066574	135.174683
70.061111	915.541382
70.073296	27.467527
72.076988	214.617859
77.034912	156.856552
79.051895	264.242249
80.047722	34.01775
81.066177	56.540718
82.063118	1618.41748
83.027649	83.605942
83.06916	215.916397
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84.078491	3876.073242
85.080475	81.962044
91.051666	138.873581
93.067902	278.704895
94.062881	186.000473
95.026405	35.810173
96.079407	1929.646851
98.095436	786.3302
103.052589	652.1651
105.068848	1080.753418
107.085403	60.40366
108.080627	856.0896
109.044319	7412.756836
109.052032	122.1726
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110.095276	1392.97229
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111.10273	604.314758
115.054459	185.985504
121.043907	477.066101
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153.070251	228.101593
159.057327	139.080597
161.060715	39.296936
161.074768	119.767326
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162.070877	133.943192
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173.074722	399.749939
176.087341	412.666412
176.108002	35.501133
178.102493	573.850464
178.122498	866.077393
179.120667	61.736916
183.061798	172.554779
188.086945	165.3116
190.10112	586.930908
190.107452	30.048777
190.116394	58.411922
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192.138092	573.849915
193.124359	45.012001
197.075272	34.312252
202.101715	46.671268
203.067215	3549.077637
203.085052	29.620064
203.11293	43.589134
204.120605	165.361984
204.137497	748.864441
205.96402	27.707754
210.085724	65.221321
214.061035	51.429356
215.066513	136.5271
216.118469	133.921631
217.083771	57.793533
219.062012	1181.908447
220.070206	83.674599
227.064789	69.002571
228.06369	56.91267
228.071152	59.790115
236.096039	46.155514
240.068695	81.610847
241.082031	418.58606
242.081772	135.530579
243.096649	981.203003
247.09375	31.27252
255.096115	85.780182
256.097565	135.383957
256.105377	126.754082
266.537964	28.920547
268.10437	47.916939
269.112061	28.494202
270.109894	216.101578
270.118744	53.639778
284.113037	68.016563
284.124542	5947.803223
284.136475	101.128952
285.118652	41.408241
285.146149	81.773689
298.139587	620.465393
299.154694	19.571812
300.158905	45.875938
310.138153	30.381641
312.155273	14820.509766
312.175476	114.580414
313.000946	20.6329
314.059906	22.206947
314.171967	577.300476
330.165649	945.031921
434.229523	15158.273438
434.252899	89.33152
436.22113	19.970814
437.051422	22.79916
452.243073	613.563171
453.242096	76.961082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217951
PEPMASS=371.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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173.097931	233.834473
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286.166748	20148.160156
286.180695	105.261986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217952
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016217952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217952
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311.187225	15446.999023
311.196381	35.527851
312.200409	208.724533
312.437775	30.538183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217953
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217953
SCANS=6470
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152.026291	2327.502686
154.022064	174.868362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217954
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016217954
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SCANS=6471
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217955
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016217955
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217956
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016217956
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217957
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COLLISION_ENERGY=N/A
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258.036407	246.839035
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284.05191	97.655464
310.068451	230.903625
322.064972	192.49202
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393.064636	32.740513
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406.043549	484.827423
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446.075562	1171.091431
448.091156	2796.851807
450.087402	951.790405
468.115326	897.381653
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620.090515	73.083992
620.120422	242.218582
620.154236	73961.414062
620.184875	1447.728638
620.886536	50.981297
621.012207	31.806242
621.091309	23.567938
621.878479	60.577221
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622.065491	38.276283
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622.459839	29.4347
622.515564	44.336109
623.464722	34.336044
623.885315	27.578794
624.362793	31.758232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217958
PEPMASS=304.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217958
SCANS=6475
41.039349	187.285461
61.04372	76.885635
65.01461	121.445564
71.02829	134.662857
73.02977	123.382889
92.024033	108.845833
107.034698	583.940918
134.046371	3608.699951
134.055115	187.840332
152.057281	250.759842
170.023041	4665.017578
171.018768	184.930939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217959
PEPMASS=514.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217959
SCANS=6476
58.065201	9163.946289
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118.064034	74.166
130.065826	167.175369
132.081192	889.120728
144.08017	677.18512
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161.107269	623.179688
167.083633	178.759521
178.077347	182.556671
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179.085281	28989.248047
179.098068	230.046814
179.473907	41.214401
181.044662	16.942392
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194.09581	178.989059
196.111099	657.084412
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222.091644	1601.069702
245.123795	73.863968
253.130356	155.905014
284.140289	50.765518
310.194061	49.651787
327.150146	126.088463
353.164368	433.036804
353.187653	74.005676
355.181213	2190.583496
355.197357	155.366592
356.177002	17.268356
372.206879	4348.899902
382.192017	52.866013
384.206451	789.205444
385.213806	70.768539
398.186371	3138.916748
412.239136	1202.0802
412.268555	37.658058
413.206146	17.663006
426.182922	40.8512
429.229279	3733.385498
438.220703	21.523642
439.218353	86.304291
440.23053	171.708084
448.210815	36.287514
455.24472	79.879585
457.222839	132.714584
457.259064	803.693604
458.224396	126.929565
483.231232	70.56102
483.243744	31.180689
484.240387	58.663406
485.245117	14.824134
514.280945	196.600021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217960
PEPMASS=536.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217960
SCANS=6477
151.084976	59.483006
318.117859	39.646275
333.06015	29.943747
404.170441	17.307011
430.158783	38.335133
451.202576	38.187286
451.212372	56.107922
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461.212463	34.12595
462.183136	27.293581
462.19281	61.236267
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479.241516	924.756531
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493.2146	41.065559
505.220947	811.273193
506.221649	82.486816
519.237671	89.586296
536.238098	16.923138
536.263367	11671.503906
536.289001	95.724777
536.305481	28.244534
536.372437	13.564628
537.08728	19.346977
537.32666	51.64954
537.527832	13.050447
538.293457	13.003637
539.090637	10.099346
539.246277	13.812378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217961
PEPMASS=408.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP5878 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F
INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)
INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217961
SCANS=6478
44.050293	73.699516
45.033802	201.537415
63.024155	70.451698
65.037712	84.066681
68.036758	500.565308
69.044662	1323.041382
72.04425	316.443359
77.038582	201.12149
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81.015556	121.512604
81.044655	891.578491
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83.029594	495.950195
83.047455	728.259888
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84.044159	133.396622
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89.038033	70.479759
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216.08316	1697.628418
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235.088608	53.516083
240.070694	209.702026
255.095016	222.607346
268.089722	85.536591
270.108185	65.94368
281.069794	84.487335
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310.099609	386.771393
324.110382	85.134476
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334.111847	80.08564
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337.106873	156.038284
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351.127136	675.791626
360.149811	56.836285
364.122345	101.363556
365.107391	224.061996
380.154358	1513.089722
381.136475	1016.147583
381.151917	197.643753
390.130005	53.196362
408.148468	4118.57666
408.173645	91.868973
410.147278	85.232948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217962
PEPMASS=470.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
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INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217962
SCANS=6479
65.039154	484.964996
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347.105743	1559.796875
470.188843	115.344643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217963
PEPMASS=492.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163251 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
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INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217963
SCANS=6480
173.070587	11.0
188.08374	88.0
188.09021	63.0
393.185394	11.0
491.997009	11.0
848.058167	11.0
1291.908936	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217964
PEPMASS=384.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-28611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1
INCHI=InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3
INCHIAUX=ONXJNAIZJKLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217964
SCANS=6481
34.187958	31.823822
39.022903	186.846359
48.642258	25.306421
53.038914	237.777649
54.95676	60.47226
54.969299	87.613335
55.027405	52.613071
55.046597	39.169266
55.054317	16001.12207
55.062359	115.522202
55.732182	17.714586
69.069977	1596.376587
91.054222	119.082092
97.101067	3035.386475
97.112587	28.03713
103.041939	183.847595
116.049965	58.311237
118.065788	416.693451
128.047516	75.912003
131.036179	316.856934
131.047531	50.39465
146.061508	391.484772
159.031387	5969.488281
160.076553	147.487717
174.04248	53.430588
174.054855	28407.751953
174.066284	50.377552
174.070786	160.645859
174.080429	30.505987
174.393661	25.587164
174.738068	13.175582
174.775436	28.769234
174.901459	20.39237
174.945084	12.747467
175.064697	49.698524
175.20575	25.253849
175.220154	17.157103
175.298416	13.152595
175.403305	36.094406
175.75528	16.968739
175.785797	23.326097
188.070343	219.186172
268.568329	14.161368
270.063263	54.414364
270.086578	40.965889
270.118469	84.806664
270.14859	51657.671875
270.167908	361.519806
270.268616	21.690142
270.347412	20.225931
270.515411	12.645754
270.631134	13.131495
270.873291	16.983625
271.036011	12.314418
271.044952	10.885871
271.512909	16.583918
271.568542	26.064104
271.620972	21.820684
272.082428	20.13073
272.468964	14.957988
272.518219	16.476519
272.534149	19.794064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217967
PEPMASS=479.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lifirafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1
INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)
INCHIAUX=NGFFVZQXSRKHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217967
SCANS=6484
55.018082	57.74902
70.030037	83.386292
103.053642	82.825081
107.04879	167.833145
107.05999	98.369568
118.040779	215.282578
119.060822	84.160164
123.055779	97.640114
130.041534	341.61026
131.04924	2197.973877
144.057327	349.198853
146.036392	61.549332
146.046448	97.143875
147.04451	280.696442
147.055801	147.067383
160.052292	254.930588
163.050385	142.300034
238.077408	40.981579
247.088852	44.809429
275.082275	128.032791
277.061188	154.525818
291.078064	94.191376
292.08313	106.555763
293.092316	27639.126953
293.111084	32.03109
293.11676	43.157753
294.05719	34.521954
294.073486	58.318241
294.08786	20.303705
294.11795	43.133484
294.221985	31.64525
294.306641	32.390388
294.401245	38.851105
294.623199	24.859549
294.91861	22.91832
295.090668	28.810736
296.068542	110.691116
296.07605	54.556911
315.070312	170.644165
315.076385	105.768456
378.0914	38.383064
391.12323	48.474979
392.121582	121.36615
411.125885	97.745834
412.132111	54.660542
419.105865	17.948566
419.116333	594.006104
439.118896	1665.867065
439.14978	32.173897
457.130981	156.748444
459.126434	3279.113525
460.166595	13.859026
479.134003	1384.158813
481.122833	27.073467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217969
PEPMASS=371.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217969
SCANS=6486
77.038536	983.478699
79.05426	272.756805
91.054459	380.827332
92.04821	72.276512
93.07016	1305.689331
106.065422	3117.86499
106.075333	108.893784
107.050079	59.665928
107.06073	31.512926
107.073006	6820.432617
107.083374	106.901161
119.050186	40.876793
120.080849	208.631088
121.088692	4846.37207
121.098808	102.905678
124.073929	109.624084
133.089539	63.483189
134.059967	248.481094
148.075821	3695.197266
149.083359	3733.275146
180.086014	48.598312
194.09845	131.300232
208.073654	108.363251
208.112	439.377502
226.120239	77.335587
236.10498	706.901184
236.112122	146.551086
237.113754	2415.783936
254.117172	122.4953
282.095337	482.708862
283.091919	47.245392
310.090973	68.39946
353.095551	2430.611572
353.118134	53.183083
354.094727	395.175476
371.105408	415.253082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217970
PEPMASS=530.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217970
SCANS=6487
152.034149	78.330933
236.084717	52.895733
264.083954	52.426842
532.066345	49.457706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217971
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217971
SCANS=6488
39.023853	84.647964
56.049622	72.374992
65.039177	219.832764
67.054222	7331.121582
67.060287	122.260895
77.038574	482.494781
77.044884	24.273039
84.044373	4230.712402
84.055023	65.634773
85.027832	201.905792
95.049095	1029.424927
102.055023	2242.853027
105.033493	3097.588623
105.042259	53.178123
130.049973	4534.22998
131.033798	58.676281
134.960495	36.853958
146.045212	66.726974
148.060349	2968.628662
188.950333	1001.644714
190.946442	268.475006
196.094666	158.519089
224.0905	38.78553
242.10231	2933.464355
254.996689	198.751389
266.997131	1093.432617
268.994019	528.508972
333.044434	452.604492
333.055969	93.033707
335.042206	243.667999
361.044525	111.926704
363.03302	165.834946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217973
PEPMASS=401.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=166974-22-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(C=C2CCN(c3ccccc3)C2=O)c2c(cc(Cl)cc2Cl)[nH]1
INCHI=InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)
INCHIAUX=VDIRQCDDCGAGET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217973
SCANS=6490
55.018456	154.028732
77.037987	473.526733
104.049942	1074.202393
106.06543	1054.85144
120.079277	177.386078
130.064468	259.382843
132.080887	176.005676
142.066193	171.278427
143.071899	186.16066
154.063599	76.507889
158.060883	373.61554
160.076187	695.74884
163.018097	211.055847
166.065063	292.086182
167.072861	696.485962
172.074753	610.176453
188.024811	308.577911
190.025101	129.063126
195.969955	683.807251
197.964371	50.61554
197.986908	10266.991211
199.005463	83.921082
199.983948	2730.09375
200.024231	141.113312
201.033737	5397.972656
201.046661	299.329834
203.030609	530.487671
203.049072	2863.05957
205.047073	310.995941
221.985962	287.900848
223.965118	1428.886475
223.983551	58.921085
225.964859	453.353119
229.026321	186.27681
236.002533	2655.908447
237.982376	140.529343
238.001175	303.262848
238.018143	2143.654053
238.03978	63.526508
241.977737	851.674744
243.97374	300.226624
252.002014	133.195068
263.997467	1151.607666
265.995026	561.675476
282.007233	117.789154
292.077759	227.440887
303.070648	177.832062
319.065704	73.921082
320.068665	359.627319
321.07785	359.701996
322.075623	108.780647
327.047058	305.749084
355.039856	3848.218994
357.036621	1117.823608
357.056366	2517.085693
383.03537	1268.830566
385.032959	381.335358
401.0466	378.952637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217974
PEPMASS=466.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)
INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217974
SCANS=6491
43.018105	3314.932861
69.033714	3077.211182
69.041199	125.955513
77.037811	106.41246
79.05442	109.824928
91.055885	98.692139
92.027283	113.175072
107.049774	308.509583
119.035828	242.901337
121.065193	85.810837
133.064651	460.813721
134.060287	56164.726562
134.074005	567.598328
134.267776	55.776703
134.39537	43.833076
134.70726	57.448803
135.045258	1347.495972
135.055374	246.59108
135.33374	35.601631
147.043793	91.070473
149.059601	3983.721436
149.069077	172.742569
201.95517	72.028191
202.047958	101.398369
202.067734	113.86721
202.085938	81858.929688
202.10347	708.75885
202.497833	72.047585
202.782791	30.474783
203.061829	15.839022
203.223953	40.0
203.241547	36.454746
203.254349	31.488878
203.415268	49.231449
204.359741	15.73442
220.095886	273.10614
239.106018	98.678047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217975
PEPMASS=488.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)
INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217975
SCANS=6492
134.05748	205.803314
202.085434	458.878174
322.140228	112.301003
340.124268	14.508879
340.141327	62.1675
340.15213	14120.037109
488.204163	6958.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217976
PEPMASS=371.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rgw-2568 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1
INCHI=InChI=1S/C20H30N6O/c1-25-20(23-19(21)24-25)22-11-6-14-27-18-8-5-7-15-16(18)9-10-17(15)26-12-3-2-4-13-26/h5,7-8,17H,2-4,6,9-14H2,1H3,(H3,21,22,23,24)
INCHIAUX=YRDMAGHINYDFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217976
SCANS=6493
43.02858	141.077362
46.052059	174.486069
55.028328	71.673454
57.043991	734.789246
69.056389	54.189926
69.069244	111.236076
70.039673	267.954132
70.062477	106.154793
72.055481	258.147095
82.040421	98.975876
83.046379	121.276764
83.060387	101.267281
85.050674	561.622375
85.076736	410.548553
86.096008	5453.074707
86.107742	81.782516
95.035446	70.98101
95.059616	296.941345
96.055443	58.670841
97.074928	70.553833
98.058144	145.877121
99.066147	398.1138
99.090782	59.131016
103.054398	84.957169
109.050423	1565.400269
110.059723	148.112427
110.070915	2129.981934
111.066574	320.914001
111.082588	123.746834
112.061317	739.587219
112.07444	922.412598
113.069618	2143.885254
115.050026	65.700691
115.055916	193.53952
117.070145	295.476562
125.081795	3215.062988
125.090324	36.56879
126.068573	70.21106
126.07695	12098.834961
126.086388	330.246429
126.092621	90.890717
127.074455	354.63385
127.098495	199.029221
131.049652	104.253418
139.084915	286.682617
144.055603	79.259148
145.064697	602.81958
145.100601	92.2099
154.074951	21.480894
154.108337	19768.076172
154.125519	153.396347
155.102463	80.692688
173.095642	232.547592
286.131622	63.017269
286.166351	18708.373047
286.185699	24.805244
287.154877	47.244446
287.737061	12.455538
288.182892	73.95401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217977
PEPMASS=299.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloximate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1
INCHI=InChI=1S/C14H19ClN2O3/c1-11(12-4-6-13(15)7-5-12)16-20-10-14(18)19-9-8-17(2)3/h4-7H,8-10H2,1-3H3
INCHIAUX=TXUGZLRUFAAHAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217977
SCANS=6494
42.033516	622.514282
42.29575	31.790997
43.017334	97.165436
44.049286	2840.031494
44.05526	58.045238
45.033264	394.84137
56.048882	787.218506
57.056999	1612.868164
70.064842	3266.586914
72.080383	28452.699219
72.091522	167.930191
73.025536	116.188622
73.077026	139.813293
75.022751	1096.801636
75.030258	100.294685
84.983414	55.043251
93.035233	87.025757
101.02327	874.862244
101.034264	15.467949
110.998947	4986.473145
111.012222	103.503616
112.995407	77.708054
129.009338	945.890381
130.084503	48.489403
139.005234	1858.169312
139.019608	20.054152
141.001709	109.350342
146.08017	280.357788
152.025772	2261.129883
154.02182	59.699581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217978
PEPMASS=402.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIPAMAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)
INCHIAUX=OSJJYEUEJRVVOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217978
SCANS=6495
29.109272	54.698055
41.03772	171.88179
42.033344	67.521782
43.054966	75.760811
44.013622	76.695908
44.048927	86.164162
55.053383	482.590637
56.048996	108.213982
67.043427	33.146564
67.054314	203.734604
68.049042	116.147369
69.032555	113.263214
69.069016	1069.876099
70.064369	505.041931
79.053856	205.527496
81.05645	109.329872
82.064613	692.496887
83.048363	126.134689
84.080536	777.547668
87.298813	60.37249
94.064674	428.754242
95.086418	51.289234
96.044662	70.759911
96.080154	5705.807129
96.092178	100.450493
97.063271	119.886307
98.051414	69.201767
98.05941	8007.728516
98.071823	106.687599
98.095314	889.323364
98.519897	11.337257
99.066978	50.493916
106.06485	122.118729
108.079941	193.408951
110.060272	193.171051
112.075241	4717.532227
112.088943	53.515057
113.070824	137.186478
117.070282	169.780869
123.090294	78.849892
124.075684	1447.759521
124.11171	1777.347778
126.090797	2738.196777
127.0858	153.940186
141.076523	16.27981
141.091492	123.626205
141.10173	34996.457031
141.116135	115.7164
141.769501	12.599933
141.839294	25.250984
141.975876	22.92915
141.981491	20.180593
142.122726	19.742277
142.159821	16.954178
142.980133	32.396809
143.111176	56.981709
151.055038	78.924774
152.106003	510.381714
169.087112	17.453508
169.133575	17581.462891
169.148285	31.005234
170.520798	19.840055
210.035965	37.424793
211.045532	328.260345
213.033401	197.88504
214.042542	543.867493
232.000961	54.732986
233.008224	288.463776
235.003281	24.154757
238.065155	145.541428
239.076553	1080.917358
239.089523	35.488434
241.066254	169.451355
246.01265	2828.104248
248.011261	530.417114
248.021286	51.997482
248.030502	118.174965
274.046082	917.265381
275.037903	76.21402
276.043396	125.121498
328.058685	149.758408
349.130707	60.805626
385.113953	1060.353394
385.138672	45.222546
402.139648	3507.123779
402.15683	152.292892
404.121857	36.661034
404.13739	779.593994
404.375977	21.37871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217979
PEPMASS=620.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NKP608 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12
INCHI=InChI=1S/C31H24ClF6N3O2/c32-22-7-5-18(6-8-22)13-24-17-23(40-28(42)26-9-11-39-27-4-2-1-3-25(26)27)10-12-41(24)29(43)19-14-20(30(33,34)35)16-21(15-19)31(36,37)38/h1-9,11,14-16,23-24H,10,12-13,17H2,(H,40,42)
INCHIAUX=NXLUTEDAEFXMQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217979
SCANS=6496
43.017246	20.585659
55.054005	202.478088
67.054939	72.781761
69.07003	64.831909
77.037788	173.446823
79.054115	315.070984
91.053551	145.628525
97.063568	141.310333
101.038101	728.49408
109.102097	47.682957
111.041908	55.801388
123.0439	76.686768
123.080521	111.835121
125.014999	9242.371094
125.333717	23.049458
127.011833	1416.915283
127.051956	154.530258
128.048935	40380.074219
128.055939	41.320965
128.062698	513.789856
128.377823	46.727657
128.384949	24.972021
128.991318	27.925766
129.043289	185.235825
130.064926	3199.395508
130.146164	12.720231
145.065384	66.984772
145.075348	1014.533325
146.060181	481.814301
149.015518	344.639954
151.013214	202.927933
154.077652	63.534607
155.060883	178.857819
155.0849	243.100998
155.987488	69.146545
156.016159	77.719437
156.044174	58873.523438
156.057404	461.515381
156.093903	102.811241
156.407562	14.953138
156.664246	10.391534
156.753464	14.181224
156.868484	69.737198
157.241135	24.848835
157.267578	13.989147
157.35408	13.555769
157.506775	19.503241
158.09491	37.498783
163.031219	992.22052
163.072266	20.646122
165.028259	306.282257
165.047195	658.434631
166.041367	110.178848
167.044418	142.792297
173.07106	8382.086914
174.067215	93.839989
179.063934	87.55706
183.091339	82.042969
191.061813	1311.60022
193.058273	207.620773
206.072922	105.524269
208.088181	524.006653
211.08638	651.226501
241.008484	6228.674316
241.02359	245.60318
242.03154	56.37117
258.03476	264.842194
270.033997	816.608582
310.067596	127.968224
322.065247	146.793381
363.12323	130.900787
406.040558	250.633041
446.073181	543.294067
448.089874	1940.435547
469.117737	119.094193
562.132935	61.236897
600.146484	58.569466
619.33429	48.394955
619.391174	60.188923
620.093628	183.010376
620.128723	163.375793
620.154114	39775.328125
620.175476	70.74437
620.206421	18.524227
620.526611	13.126736
620.742432	14.320234
621.330444	33.785915
621.371582	11.61385
621.403625	40.193634
622.176636	217.472488
622.26532	38.090836
622.390808	22.562304
622.478271	26.553949
622.813538	31.096838
623.397705	16.042179
624.421265	11.495331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217980
PEPMASS=304.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217980
SCANS=6497
41.038364	140.23497
45.034046	498.778198
69.032753	235.062042
80.023689	190.380768
92.024239	169.848007
107.034996	715.073303
109.048767	75.636681
134.046021	5498.114258
134.059814	40.532764
170.023071	7124.824219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217981
PEPMASS=311.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1
INCHI=InChI=1S/C18H22N4O/c1-19-16(23)15-12-21-17-18(7-9-20-10-8-18)14-5-3-2-4-13(14)6-11-22(15)17/h2-5,12,20H,6-11H2,1H3,(H,19,23)
INCHIAUX=JWSRSTWSGQGPBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217981
SCANS=6498
42.03344	404.092621
56.048344	735.019653
69.043793	188.870407
79.029251	114.486755
80.048462	192.539551
81.044182	442.174744
87.054771	110.418236
91.053261	517.269714
93.046204	172.395798
95.023224	308.956024
103.053505	92.606819
105.068581	242.706116
106.052513	136.484039
109.040062	80.613304
115.054413	850.952454
117.070709	179.165756
126.065193	298.572235
127.052658	305.973785
128.061996	1039.090454
129.069382	2932.364014
131.08461	78.827881
141.069	750.750183
142.076599	987.840454
143.074066	101.032585
153.057632	87.949509
153.069519	618.754517
154.062027	209.834717
155.085449	655.358215
157.100327	771.691406
165.067001	93.732941
167.071243	249.456985
167.08313	57.277836
168.08046	683.144897
180.081467	840.380676
181.074478	483.34375
182.094589	108.498154
184.112854	212.267349
186.128403	1609.431641
191.072311	33.390785
193.074081	466.492249
195.091248	291.027527
197.107117	386.605103
207.085938	60.865891
207.09433	133.687805
208.061829	120.628395
208.100113	298.823547
209.107925	438.009094
222.101303	59.333477
223.085724	506.462097
225.138168	828.110901
235.086365	943.827454
236.116013	70.721214
237.138245	189.45816
251.118622	541.907776
254.129013	9075.875977
254.163803	68.736107
263.118317	716.471313
264.116791	63.902779
265.119537	184.684952
266.128235	4069.195801
266.140228	95.260437
267.135956	9580.189453
267.145782	144.694275
282.159851	1291.166016
294.147491	92.207329
294.159576	12508.194336
294.182281	41.225365
295.449829	40.168465
309.170441	621.898193
311.186218	18708.738281
311.206146	277.469452
313.910858	43.836563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217982
PEPMASS=514.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217982
SCANS=6499
28.421822	13.947594
42.033417	268.952209
44.047794	122.679916
58.064705	7701.938965
106.065804	115.46785
118.064377	154.105835
130.065262	350.710754
132.080612	626.879883
144.080765	316.251709
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160.073044	55.601387
161.10675	362.475861
166.078339	116.632393
178.077621	207.442871
179.047623	18.853432
179.085678	25108.931641
179.097916	83.137215
179.104004	88.773552
179.293045	33.7314
180.185623	20.54874
180.348801	33.183559
181.1017	249.605881
194.097427	132.820953
196.112808	430.105164
204.080063	29.89345
205.09343	21.996588
215.084671	29.276421
222.09288	710.785034
229.134186	42.303333
253.13472	299.668335
257.128021	92.168861
310.188843	110.381966
327.184662	92.451767
353.15213	38.538986
353.164978	464.004669
355.179688	1443.504272
355.201752	61.178116
372.207245	3739.270752
372.223816	12.30364
372.233948	91.128723
384.207184	650.357239
398.185364	2690.496582
400.180939	49.767471
412.240051	935.455322
429.228546	2908.225098
430.261902	11.15062
441.227753	59.697224
457.226013	241.017197
457.26062	828.552917
457.265747	221.446793
466.211212	35.985321
471.277802	40.617569
483.237396	56.210545
514.280396	160.541428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217983
PEPMASS=536.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217983
SCANS=6500
151.084686	160.414902
461.192719	693.187866
479.243713	889.39917
505.221405	890.986023
506.211151	100.861816
536.263977	12460.224609
536.287537	175.387329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217984
PEPMASS=408.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP5878 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F
INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)
INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217984
SCANS=6501
45.033287	158.934601
51.003365	46.53252
51.022305	50.531601
54.033222	83.7938
56.03487	51.227665
63.023525	220.551941
65.02108	77.300926
65.037697	63.196011
67.028435	62.280838
68.03669	444.119751
69.044067	1040.942017
72.043823	227.428848
74.059738	68.618454
77.038185	151.946259
79.028305	50.395828
79.055359	48.5425
81.015312	62.101818
81.04483	946.865601
82.039223	113.062012
83.028366	219.569901
83.035988	88.75531
83.047455	1085.191162
91.053162	369.96875
93.044395	104.966103
94.039574	1211.461426
94.052704	131.565979
95.029404	227.116348
95.038391	46.132385
95.061516	47.556068
96.032288	456.726532
96.036598	392.376129
97.058945	65.12381
99.054878	88.151527
101.018723	378.41153
103.034019	71.444717
105.032051	89.468346
107.029785	55.478596
107.0476	206.152679
108.055016	380.022888
109.027962	50.479347
109.044212	1957.208252
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351.123596	297.904358
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365.131561	48.637047
373.121002	92.279373
380.152313	1401.158936
381.137421	966.63678
381.141541	68.454079
381.151947	79.339676
408.147491	3538.750977
408.174683	49.246326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217985
PEPMASS=470.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217985
SCANS=6502
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150.065536	2391.5
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153.102341	880.196533
153.109497	25.497362
163.050232	100.175079
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163.086655	801.624451
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165.066238	78.661522
165.102066	6090.478516
177.067307	70.905098
192.090057	721.925964
193.097351	6646.824707
212.123215	72.925194
213.10257	501.783875
214.133713	71.203865
225.138062	85.465385
226.13504	736.396423
237.102646	188.024765
239.044022	147.542343
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241.131378	238.965973
242.140488	1187.484985
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255.149368	1004.739563
256.157135	71.257187
283.144073	1239.651001
347.105347	984.823853
470.187958	52.388195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217986
PEPMASS=492.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163251 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
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INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217986
SCANS=6503
158.082718	25.183556
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173.068176	38.732365
187.084259	191.065231
188.085129	24.922764
188.0952	36.901569
337.151398	79.547546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217987
PEPMASS=384.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-28611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1
INCHI=InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3
INCHIAUX=ONXJNAIZJKLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217987
SCANS=6504
39.022697	186.292282
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146.059433	545.36554
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271.402466	13.108329
271.422791	13.111878
271.463318	22.088047
271.78302	19.36941
271.834686	12.599668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217988
PEPMASS=437.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurandrenolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3
INCHIAUX=POPFMWWJOGLOIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217988
SCANS=6505
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235.151474	25.388906
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250.135864	129.285217
252.149033	71.416664
259.114899	51.535229
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265.125031	76.312035
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277.1586	254.676224
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282.161224	59.018501
283.13269	53.225677
283.171783	197.283005
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289.157593	56.195293
295.169464	130.873672
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303.175385	209.008362
313.181213	41.837681
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323.162506	322.52713
325.160645	100.088936
331.168701	32.075375
343.170959	201.282013
361.181183	323.963654
437.231903	228.882523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217989
PEPMASS=479.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lifirafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NGFFVZQXSRKHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217989
SCANS=6506
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518.704224	108.0
700.359863	84.0
808.669678	85.0
840.800476	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217990
PEPMASS=371.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
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INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217990
SCANS=6507
77.0383	507.267639
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106.064423	3289.856201
120.081665	77.315567
121.088387	1980.930786
148.075485	2687.235352
208.110855	104.433456
237.115326	2314.471191
282.094391	336.739288
353.093689	1617.94104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217992
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217992
SCANS=6509
41.04171	38.905029
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102.054459	2178.078369
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268.994659	543.864746
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333.045044	435.649933
333.050934	23.138901
335.039032	95.311806
361.04071	57.774105
509.306427	39.710945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217993
PEPMASS=530.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
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INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217993
SCANS=6510
38.959808	14.798278
124.088264	25.962349
264.082855	72.931511
530.077148	200.305466
532.074036	89.478844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217994
PEPMASS=466.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
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INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217994
SCANS=6511
43.01754	4100.90332
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107.084038	68.458908
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133.063171	198.791336
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134.016724	71.289558
134.04097	186.936478
134.059372	56881.394531
134.072845	669.641357
134.224121	32.248676
134.404602	22.800611
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135.054077	73.295006
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160.075836	101.36541
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201.988464	42.487106
202.031921	16.962204
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202.103622	2095.051025
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202.807739	32.406471
202.878586	41.81953
203.110626	67.101166
203.586121	49.960598
203.632416	13.091846
203.781204	13.98921
203.828217	10.28645
203.889496	18.736938
204.03157	36.559326
204.100464	251.501038
220.097229	386.294067
279.155518	71.692825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217995
PEPMASS=488.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
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INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217995
SCANS=6512
81.068756	28.720438
99.044594	66.66227
134.060776	316.476318
163.071716	95.338516
202.087082	156.257996
340.151367	12822.054688
340.164673	84.214699
342.163849	34.931946
488.204468	5830.40918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217996
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rgw-2568 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N)nc1NCCCOc1cccc2c1CCC2N1CCCCC1
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INCHIAUX=YRDMAGHINYDFEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217996
SCANS=6513
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286.153137	40.793552
286.166107	18841.773438
286.184418	81.731079
286.816742	19.03793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217997
PEPMASS=299.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cloximate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NOCC(=O)OCCN(C)C)c1ccc(Cl)cc1
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INCHIAUX=TXUGZLRUFAAHAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217997
SCANS=6514
42.038486	835.72229
42.675518	11.142064
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152.037109	56.138401
152.054535	15.002223
154.02327	79.796745
165.091309	36.976501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016217998
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIPAMAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
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INCHIAUX=OSJJYEUEJRVVOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217998
SCANS=6515
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016217999
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NXLUTEDAEFXMQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016217999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016217999
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624.925415	35.58403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218000
PEPMASS=304.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218000
SCANS=6517
39.029163	111.358932
41.044014	204.151352
43.022255	174.273453
45.038151	378.508972
55.034698	122.362144
59.031544	124.139458
63.026367	197.382721
63.03006	44.85186
69.035896	373.69635
73.03067	881.123047
80.024612	447.850922
92.023827	272.336945
107.035873	2254.474121
128.000549	144.424805
134.046051	10934.320312
134.062195	103.955559
152.055664	191.771851
170.022934	14472.635742
170.040237	127.267029
170.145218	41.047558
170.72403	32.314587
172.01915	845.547241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218001
PEPMASS=311.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1
INCHI=InChI=1S/C18H22N4O/c1-19-16(23)15-12-21-17-18(7-9-20-10-8-18)14-5-3-2-4-13(14)6-11-22(15)17/h2-5,12,20H,6-11H2,1H3,(H,19,23)
INCHIAUX=JWSRSTWSGQGPBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218001
SCANS=6518
42.0387	530.574036
55.057678	135.94931
56.05262	1622.512085
69.046989	136.857559
70.066902	165.501938
79.031372	81.392036
81.046501	867.108765
91.055466	600.577576
93.043793	117.37735
95.025116	1262.140503
95.06102	205.635559
103.054146	289.820923
105.070953	458.949158
106.05545	159.1716
107.024277	169.149185
108.055412	263.085876
110.047058	104.308884
115.054863	1826.918701
117.070457	626.700928
119.06044	178.231369
121.040428	343.286041
126.066795	726.098938
127.054276	158.060471
128.062256	1986.233643
129.069977	4325.859375
131.08551	309.180878
134.047974	192.207901
139.051895	83.533958
140.04747	189.842316
141.070023	1562.989258
143.071609	72.228447
143.085892	1143.468628
144.081009	115.402229
152.063171	294.761719
153.069962	571.01593
154.065369	712.774353
154.077972	263.994965
155.058426	47.053917
155.073669	215.458725
155.085495	890.188293
157.100845	1375.219971
157.116058	68.005081
165.070114	131.713272
166.063034	227.659027
167.073044	989.333008
167.086243	318.221283
168.080902	1132.111206
169.076324	210.651611
169.09787	103.007645
169.103989	84.84211
170.096298	340.22699
179.083191	78.823158
180.069656	94.86692
180.080292	904.994873
181.076141	417.141846
181.096771	104.641205
182.099747	112.876572
183.096298	148.769913
184.113983	70.004745
186.127426	2824.22168
186.145691	32.423698
190.077271	90.345985
193.077332	731.197754
194.094315	66.466553
195.091156	503.950989
197.108536	455.299347
206.084656	253.158752
207.090744	592.085205
208.09967	338.040253
209.068787	198.741928
209.107971	1237.365723
219.093292	59.786236
220.060089	43.500946
220.098633	122.311813
221.106415	161.821686
223.085724	608.225891
223.12001	131.130417
225.137695	1460.935425
228.112656	100.818306
235.085434	901.887878
235.12117	120.725868
237.112762	45.680058
237.138428	544.964661
239.117172	133.90242
241.095993	41.748577
248.095261	91.505165
250.09407	34.500729
251.117798	1078.255981
252.111771	195.061676
254.128754	14518.513672
254.147888	51.154804
263.119141	1836.698242
266.128784	5108.194824
266.149719	96.155121
267.066772	15.815896
267.118286	58.706734
267.136414	15749.010742
267.158142	118.890144
267.179749	32.019676
267.816437	40.431763
268.342194	28.73941
280.142792	236.38826
281.130066	66.17952
282.160309	2025.393066
294.160187	17322.410156
294.174347	135.40715
294.193085	31.904776
295.689575	12.986034
295.748993	10.3028
309.170227	1237.672729
310.18045	147.853699
311.186768	29313.582031
311.206421	182.969437
311.455933	10.214681
312.213898	86.015556
312.736572	17.419884
313.376984	11.651651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218002
PEPMASS=536.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218002
SCANS=6519
151.082199	93.994873
430.154541	100.905197
461.19339	551.32428
479.208221	31.380657
479.241058	640.141113
493.2211	71.192329
505.222931	557.669312
506.207184	63.250759
506.229492	20.766186
506.722656	11.093536
519.238892	121.939499
536.177429	37.724236
536.263	9205.455078
536.284973	133.566071
537.291321	53.51228
537.372681	40.944897
537.621582	13.406277
538.248779	116.043793
920.02417	37.255276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218003
PEPMASS=514.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-FHV8MGN2OE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)C(NC(=O)C(C)(C)N)CCc3ccccc32)cc1
INCHI=InChI=1S/C30H35N5O3/c1-30(2,31)28(37)34-25-17-16-22-8-5-7-11-26(22)35(27(25)36)19-20-12-14-21(15-13-20)24-10-6-4-9-23(24)18-33-29(38)32-3/h4-15,25H,16-19,31H2,1-3H3,(H,34,37)(H2,32,33,38)
INCHIAUX=DIWDGCJUJQGVOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218003
SCANS=6520
28.321766	11.0
35.468304	11.0
44.050072	154.0
58.067924	1007.0
58.127838	11.0
58.535641	43.0
60.161613	28.0
80.276031	11.0
102.630585	11.0
104.426735	11.0
110.132744	11.0
118.065033	149.0
124.967041	11.0
132.078018	296.0
134.511139	12.0
144.080124	145.0
158.291382	11.0
161.103775	191.0
166.083542	79.0
177.569855	11.0
178.089264	70.0
179.085098	4187.710938
179.103043	27.0
181.568604	44.0
191.847305	131.0
196.108398	116.0
204.299301	11.0
204.577774	11.0
217.135864	58.0
217.582764	11.0
222.090912	325.0
253.130646	97.0
257.122437	69.0
264.255646	11.0
267.23587	11.0
278.66275	11.0
280.827301	11.0
281.828369	11.0
288.607971	11.0
305.146332	11.0
311.192657	94.0
311.577911	11.0
312.221405	20.0
312.498993	11.0
316.275177	11.0
321.277802	11.0
329.311188	11.0
355.180725	344.0
365.360931	11.0
372.204956	505.0
373.259644	39.0
384.206299	175.0
388.062592	11.0
397.149506	11.0
398.186615	581.0
400.175659	47.0
412.233643	142.0
429.20575	61.0
429.231262	521.373108
429.246948	170.0
435.688904	11.0
441.230377	95.0
457.256622	108.609756
478.002197	11.0
480.422668	11.0
497.256866	73.0
514.28833	88.0
515.721191	11.0
578.152954	11.0
613.589539	11.0
696.002441	11.0
696.765076	11.0
715.932617	11.0
744.263062	11.0
802.306274	11.0
846.75238	11.0
896.812683	11.0
915.345276	11.0
1008.93512	11.0
1257.33252	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218004
PEPMASS=408.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP5878 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(F)c(COc2cnc(Nc3cn(CCO)nc3)nc2)c1F
INCHI=InChI=1S/C18H19F2N5O4/c1-27-14-5-15(28-2)17(20)13(16(14)19)10-29-12-7-21-18(22-8-12)24-11-6-23-25(9-11)3-4-26/h5-9,26H,3-4,10H2,1-2H3,(H,21,22,24)
INCHIAUX=VDZZYOJYLLNBTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218004
SCANS=6521
43.023392	59.655655
44.055084	108.36013
45.037403	161.177368
56.052921	157.191238
63.026253	87.980423
65.021667	68.336449
68.039139	823.202148
72.04612	588.883362
74.063019	63.976212
77.040176	178.951904
80.036949	109.726059
81.016823	141.292404
81.046875	568.175598
82.041718	154.034241
83.030106	410.35672
83.049072	646.941772
84.056816	329.582184
85.044907	50.80254
85.052719	100.968315
89.040886	109.358284
91.055649	228.615326
93.035225	83.277878
93.045906	89.819496
94.040779	1462.462769
94.045921	64.952797
94.05365	183.245087
95.024529	55.992973
95.030792	160.848785
96.033195	434.532898
96.039139	129.395142
96.046196	59.432831
96.056992	874.070557
97.045959	387.188721
98.061111	95.996231
101.020767	213.633774
103.03569	97.886002
105.035011	154.596161
107.049278	101.769722
108.056213	548.344604
109.045265	2154.952881
109.064896	265.416748
110.035362	890.842407
111.056152	267.120178
112.050751	82.379784
113.040298	75.106789
114.027054	394.363983
115.036125	212.140961
120.055565	551.613281
121.052063	526.083862
121.061958	105.051094
122.034645	169.308578
122.059235	638.02301
122.067635	58.371151
122.072838	65.407906
123.025444	85.779945
124.032501	197.256287
124.051003	147.952484
126.047813	229.949112
127.03624	1043.493652
128.08429	52.796589
129.014603	268.108154
129.051865	199.23642
132.040466	104.646751
132.052155	64.604286
133.050995	178.476395
135.043289	97.166298
135.066681	1159.940063
136.049942	129.541214
136.074219	168.095062
138.065979	880.82428
139.055878	348.465302
139.073822	1001.476196
142.023529	165.868469
144.037781	2657.580811
145.050262	92.071663
147.067078	102.829834
148.058594	177.963638
149.045822	143.797226
149.069885	460.946014
149.082291	185.521576
150.035507	90.128044
150.053162	698.63385
151.062943	101.609489
154.061478	229.93335
157.00946	270.657288
157.046295	754.740967
159.064056	54.249287
160.037933	129.433731
160.060944	80.462982
161.045883	155.171097
162.077759	1654.681641
163.061035	468.526062
163.076508	85.807182
165.058533	278.627838
165.077057	739.386841
172.033356	837.192261
174.078918	66.468597
175.087067	165.189178
176.06868	289.881165
177.064743	450.778259
177.076324	113.555389
178.046005	50.941906
181.052032	71.653297
182.04332	77.853722
187.056442	13991.916992
187.066513	63.888088
190.07196	651.204834
193.053711	62.503136
193.071457	903.456787
193.095505	1348.675659
194.091812	51.583996
195.087921	52.489311
196.075439	80.929871
198.073624	55.271214
200.065262	292.214264
204.063034	248.866272
206.062424	79.048447
207.086945	56.898006
208.077042	83.45359
216.083481	1659.942139
217.080368	53.255825
220.081833	507.48938
221.090378	10219.208008
221.106705	134.093353
228.083008	393.957886
233.056564	50.385426
241.05722	52.080067
255.095352	256.048157
256.076477	62.536678
269.095154	69.290573
271.087067	61.532879
281.076508	186.452545
283.083984	54.980064
298.102997	51.89872
299.121643	53.825863
309.115875	122.831009
310.09848	491.943146
324.112885	49.169453
337.108673	418.452332
340.140106	78.107323
351.126007	727.389343
363.128418	120.725052
365.105225	309.427399
373.113251	48.989872
380.152679	1336.191772
381.136322	1279.884521
381.152252	162.577423
382.135376	125.432022
408.147491	4178.624023
410.149841	65.425674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218005
PEPMASS=492.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163251 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
INCHI=InChI=1S/C23H27N5O4S/c1-3-7-18-10-11-20(27-33(31,32)15-17-8-5-4-6-9-17)23(30)28(18)14-22(29)26-19-12-13-21(24)25-16(19)2/h4-6,8-13,27H,3,7,14-15H2,1-2H3,(H2,24,25)(H,26,29)
INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218005
SCANS=6522
97.065063	25.000771
158.080017	23.518618
159.08934	67.849838
171.067184	25.369238
173.069077	25.819954
187.084717	84.556366
188.093399	31.70228
264.123199	43.052727
308.111908	37.464684
337.15036	68.544884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218006
PEPMASS=470.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)Nc1c(C)nc(N)cc1
INCHI=InChI=1S/C23H27N5O4S/c1-3-7-18-10-11-20(27-33(31,32)15-17-8-5-4-6-9-17)23(30)28(18)14-22(29)26-19-12-13-21(24)25-16(19)2/h4-6,8-13,27H,3,7,14-15H2,1-2H3,(H2,24,25)(H,26,29)
INCHIAUX=NEUDMIOOGFWIIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218006
SCANS=6523
61.588776	35.434196
65.041603	247.476379
68.051025	131.004761
78.035164	65.485901
79.055321	81.067703
81.045937	222.684601
81.058884	25.622576
83.059372	20.553957
91.027794	76.589233
91.055206	16922.529297
91.063255	245.693893
91.722862	17.327757
92.050377	331.746857
92.25148	13.764824
92.348801	15.974463
93.04557	149.791428
94.074471	129.481613
95.061165	710.187866
96.046112	49.686913
96.068802	48.31382
97.078224	96.304451
104.047691	47.832798
105.045532	86.837875
106.06572	189.226669
107.050041	60.432747
107.061478	355.809204
108.069405	181.01825
108.082825	403.039215
109.076828	999.166382
110.060234	69.937889
118.065147	648.906433
119.060478	1371.121704
120.077492	31.289841
121.079803	159.451462
122.073029	383.323273
123.055252	969.18988
123.079193	517.627197
123.091896	229.271652
124.076241	93.193001
134.072601	204.993744
135.055176	112.522308
135.082947	139.543991
135.092285	2171.224365
136.06337	1160.120728
136.087219	6937.6875
137.082748	180.845886
137.107559	834.583923
137.116394	34.318779
146.070816	127.360535
147.056381	415.867828
148.0755	118.056129
149.057938	253.984222
149.069977	113.345062
150.066345	1928.25
150.078079	204.303711
151.085663	623.563293
163.073914	179.549438
163.086655	414.072754
164.058807	299.737854
164.081894	2075.07373
164.094452	563.467041
165.076614	69.568405
165.090942	58.720379
165.102432	4356.472656
165.118988	67.160698
167.121475	20.069201
177.065369	48.550186
191.082321	113.561028
192.088394	877.235352
193.097122	5225.602539
193.110275	114.623474
194.483154	28.023668
199.052612	123.054085
212.116013	49.702244
213.107269	65.12632
214.129639	58.939526
225.138443	83.748383
226.134659	613.953308
226.143768	75.488564
239.049408	59.777901
239.103958	201.75592
240.115646	111.56295
241.133438	89.046295
242.141891	1014.93634
253.139771	60.925335
254.129227	112.420372
255.149338	941.716919
283.144867	682.841309
297.159576	89.469933
347.105225	569.269409
347.113831	194.54245
470.184723	50.995712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218007
PEPMASS=384.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-28611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1)c(C(=O)N1CCN(C)C(C)C1)cn2CC1CCCCC1
INCHI=InChI=1S/C23H33N3O2/c1-17-14-25(13-12-24(17)2)23(27)20-16-26(15-18-8-5-4-6-9-18)22-19(20)10-7-11-21(22)28-3/h7,10-11,16-18H,4-6,8-9,12-15H2,1-3H3
INCHIAUX=ONXJNAIZJKLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218007
SCANS=6524
23.339409	23.566868
27.563896	43.761555
39.028324	70.424194
41.043587	65.263542
49.86499	31.390907
53.041737	186.446869
55.05761	14502.72168
55.066051	64.71476
57.4688	11.407847
69.071968	1725.363892
91.055885	141.568909
97.102257	2900.475098
97.141403	49.75629
97.504105	49.838146
103.041725	133.724518
116.048424	93.807312
117.056229	24.162348
118.065605	425.062469
128.05098	109.621674
131.037415	170.718475
145.049637	52.051151
146.060303	514.343262
159.031494	5242.997559
159.046478	152.538406
160.074036	135.281693
173.049057	69.690155
174.040756	47.115849
174.054901	26056.097656
174.066071	35.6054
174.069733	224.137344
174.077835	40.28548
175.211914	18.882042
175.323807	33.336445
175.740356	16.908579
176.149536	12.594586
188.068878	216.122421
226.449799	25.453074
270.148987	49865.523438
270.168518	461.736542
270.625427	56.35347
270.635712	57.736984
271.493134	30.948618
271.534302	39.137306
271.577026	23.187553
271.583984	14.068956
271.652588	12.525593
271.670197	12.059879
271.805908	18.334904
272.52774	21.426571
272.643646	10.50418
272.685944	12.684277
273.007629	25.655458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218009
PEPMASS=437.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurandrenolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3
INCHIAUX=POPFMWWJOGLOIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218009
SCANS=6526
41.042576	24.316113
43.022381	37.240097
45.03772	61.560955
55.021255	336.722137
55.05711	96.352104
59.051998	99.733658
67.056702	42.367805
71.050987	133.535538
79.055466	221.445587
81.070763	60.382038
83.050217	135.204849
91.055016	176.005356
93.070564	295.965363
95.049171	102.131676
97.028519	66.517403
97.065598	162.201141
99.045403	125.767357
99.062439	74.498177
101.02356	120.984779
103.054672	66.052345
105.07058	537.355286
105.846016	18.670818
107.048912	155.901947
107.085907	56.361019
109.065315	147.889908
111.044434	50.796635
111.061264	69.506844
117.070374	121.617195
119.085022	234.873428
121.066315	159.477463
121.100891	50.95002
123.080307	139.608505
127.054245	76.6614
130.079651	48.590225
131.085556	147.351883
133.063766	56.934505
133.100555	182.099182
135.080856	132.859116
139.056152	231.518341
141.071442	104.7435
143.085495	363.48468
145.063995	88.363594
145.101273	259.058624
147.080093	262.3862
147.085464	44.471401
149.074432	25.103243
149.094666	32.023296
151.092392	68.066353
154.074921	20.48744
155.085266	132.134232
157.100067	180.168549
159.079697	114.709633
159.116821	32.209469
161.074677	53.746338
161.096176	39.13866
163.088486	44.379345
167.070724	73.836617
167.084488	63.760841
169.101013	110.491486
171.079666	141.658829
171.116501	34.571949
173.094315	74.380905
173.098495	79.758507
181.10173	222.804367
182.096771	30.016808
183.118515	116.263451
187.111816	63.493351
195.081985	47.074825
195.118713	38.026474
197.13501	18.027987
199.112549	84.551956
205.10083	36.30592
207.116348	156.005554
209.133896	49.558292
210.099014	41.655975
211.149689	62.065853
212.119324	95.65712
221.13382	59.719791
223.1185	41.732033
223.147141	70.752998
225.125381	105.161751
227.131378	28.603838
227.144119	60.912266
228.110229	18.939274
229.125595	36.675079
237.12738	139.163818
239.103638	28.863173
239.142105	87.478081
245.12944	49.051907
247.147842	73.752838
253.159409	85.42466
258.137543	43.750713
259.152863	32.009411
261.161133	96.727905
263.142334	99.300217
265.157928	125.565445
275.144958	31.387281
277.1586	220.438293
281.150421	38.646896
281.160858	37.994328
283.17038	46.960934
285.163666	304.286163
293.153656	47.954971
295.167938	153.149323
303.176117	237.891159
305.155304	142.304672
313.160126	28.068977
313.177582	89.472282
315.176147	62.094246
323.164032	89.102287
341.173889	227.358368
343.172577	144.402649
360.192535	19.715544
361.179993	179.448288
399.214844	21.940678
437.237122	87.423981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218010
PEPMASS=479.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lifirafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(Oc3cc4c(cc3)OC3C(c5nc6c(cc(C(F)(F)F)cc6)[nH]5)C43)ccnc2N1
INCHI=InChI=1S/C25H17F3N4O3/c26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23/h1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33)
INCHIAUX=NGFFVZQXSRKHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218010
SCANS=6527
103.05574	152.35408
107.05983	196.097336
118.040924	132.285065
130.041992	164.658722
131.048965	1432.195557
131.079681	11.922245
135.057419	25.875553
144.056396	175.843399
147.044067	116.999474
160.052414	238.630508
160.055984	33.811474
163.048782	87.673096
250.066971	22.206121
275.082428	91.535301
277.061218	34.785286
291.07782	39.007614
293.091736	17917.685547
293.114258	124.65329
293.124084	17.220791
293.223114	17.879438
293.375275	21.272123
294.086578	64.635849
294.356079	11.478939
294.385468	12.193105
294.712585	11.761157
295.06604	34.823673
296.074921	92.559181
315.069946	87.565842
315.076141	66.560608
316.080566	10.868074
391.115082	80.027336
398.08493	28.90662
419.099548	61.029598
419.112305	498.848999
439.117706	1214.220825
459.125336	2019.624878
459.1586	65.600731
479.109344	14.661983
479.130585	1328.72998
479.261414	43.025658
481.151672	22.932825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218011
PEPMASS=393.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitoglitazone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218011
SCANS=6528
55.057114	38.670982
67.056099	49.973713
79.022377	91.562088
97.066086	42.448704
110.066826	21.351847
123.041504	48.3381
162.973083	15.812852
177.132645	21.85354
184.99501	27.74844
222.119156	21.991224
251.123474	39.046062
393.225983	50.445484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218012
PEPMASS=371.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cnc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)cc1
INCHI=InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)
INCHIAUX=IRNJSRAGRIZIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218012
SCANS=6529
51.026222	49.506962
77.040924	237.41008
79.055794	96.510132
80.95005	55.813377
85.998108	57.292767
87.047333	57.637016
91.055008	400.436279
93.071411	504.203949
95.051292	94.527641
97.029068	75.498505
106.066185	907.840454
106.763611	12.383201
107.073715	3038.214844
107.158005	17.112476
119.084961	60.3955
121.089218	1469.004639
123.081154	118.300598
136.07489	47.21907
137.059143	48.880192
148.075027	1459.707275
181.085068	68.941551
183.061554	89.984116
208.11116	110.949333
236.105499	322.687561
237.114426	1185.452393
237.123474	122.933136
238.329636	11.239912
274.181854	11.955164
282.089447	74.338432
353.094604	1136.828491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218013
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218013
SCANS=6530
39.025742	39.16642
41.042267	61.448948
47.912453	18.822083
56.052723	103.324524
56.05769	77.47377
65.040565	291.984558
66.987984	31.292747
67.056572	6679.132812
67.061073	77.823997
77.039833	419.932312
84.04567	4563.776367
84.053398	38.141998
85.030304	192.541306
87.032516	22.228437
92.07959	10.892323
94.066605	54.976734
95.04998	1282.988037
102.056015	2077.505371
102.064941	29.649975
105.034218	2583.428467
105.043243	136.111618
109.064804	33.216934
111.081131	71.363693
123.049644	17.712374
130.050308	3870.476807
131.034027	57.758575
148.060486	3946.4729
148.076385	35.09903
188.950775	1358.831665
190.947449	301.487122
196.096893	219.303436
224.091812	78.005669
236.983688	30.709173
242.102371	2921.084229
249.112411	52.935165
254.999969	63.361748
266.99765	1284.746094
268.002441	45.8209
268.994049	367.831818
333.037811	35.007275
333.043976	716.608276
335.041687	194.216476
335.047638	11.283218
361.037994	203.281082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218014
PEPMASS=530.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9765574 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218014
SCANS=6531
43.022747	96.312004
123.081543	56.10043
359.774536	10.340256
530.075623	132.489349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218015
PEPMASS=488.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)
INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218015
SCANS=6532
27.587954	11.0
50.762398	11.0
62.761734	11.0
66.929443	11.0
68.745468	11.0
69.034843	136.0
79.055107	96.0
79.904976	11.0
80.250702	13.0
81.43969	20.0
96.063042	11.0
108.376221	59.0
111.122231	117.0
124.084457	238.0
127.84169	11.0
134.060394	210.0
137.099121	113.0
144.330963	11.0
150.971924	11.0
165.95401	11.0
171.040482	100.0
201.600922	110.0
202.088593	161.0
202.543091	11.0
211.071243	11.0
235.093155	11.0
245.296494	11.0
250.399902	11.0
251.275482	11.0
322.136993	58.0
339.55899	86.0
340.151947	7177.284668
340.167786	284.200012
340.190216	65.0
341.065613	81.0
341.178741	73.0
341.239685	17.0
341.506653	23.0
341.628571	36.0
341.843414	11.0
342.5	23.0
345.652222	11.0
346.347534	67.0
475.286469	11.0
487.88031	50.0
488.202667	3639.206787
489.310608	75.0
490.190002	96.0
490.242157	129.0
490.346466	45.0
491.07016	42.0
492.003357	13.0
583.740417	11.0
588.386719	62.0
594.980713	11.0
636.155762	11.0
712.977173	11.0
738.788635	11.0
748.93219	11.0
750.463135	12.0
791.823853	11.0
817.718933	11.0
832.571106	11.0
861.643494	11.0
862.344421	11.0
979.203857	11.0
983.218506	11.0
992.895081	11.0
1165.141724	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218016
PEPMASS=466.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-QCP8DW2G1R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2nc(COC3CCCC(OCc4cccc(C)c4C(=O)O)C3)c(C)o2)c1
INCHI=InChI=1S/C27H31NO6/c1-17-7-4-9-20(25(17)27(29)30)15-32-22-11-6-12-23(14-22)33-16-24-18(2)34-26(28-24)19-8-5-10-21(13-19)31-3/h4-5,7-10,13,22-23H,6,11-12,14-16H2,1-3H3,(H,29,30)
INCHIAUX=IUCZODKTVLKZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218016
SCANS=6533
37.365002	13.870922
43.022663	2648.882812
43.030224	36.390186
55.057777	46.269138
69.035423	1687.904297
69.072411	46.842239
79.05584	86.934952
81.071419	375.700287
83.050102	14.318666
91.055183	93.844788
93.071251	87.57737
95.086533	17.94416
97.066917	13.666715
99.045944	17.497053
107.051468	206.471909
109.101746	51.879303
113.060684	37.640591
119.037964	119.735237
121.065994	45.226688
121.098953	12.713879
127.052841	52.842861
133.064667	117.39222
134.022125	77.754852
134.035812	32.377327
134.060165	34712.503906
134.073563	422.147614
134.684631	40.881409
134.826111	16.278587
135.037201	26.245455
135.044342	1017.729797
135.118408	32.383495
135.182297	13.955653
135.216995	17.093168
149.060013	1895.895264
149.068314	66.403175
153.089584	15.934895
201.933807	55.252766
202.038651	38.4715
202.061752	32.332142
202.086609	49727.257812
202.104034	322.935242
202.498413	69.130875
202.507324	58.520847
202.720306	10.237545
202.841766	13.476082
202.871689	18.413855
202.949753	22.76709
203.081726	180.141464
203.28714	33.870625
203.296631	10.387779
203.311462	22.96904
203.987076	24.668921
204.620132	20.126339
204.634232	13.349431
221.117935	15.944887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218017
PEPMASS=367.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbaprostil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
INCHI=InChI=1S/C21H34O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-17,19,23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)
INCHIAUX=XSGQFHNPNWBVPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218017
SCANS=6534
20.41251	11.0
25.682503	11.0
43.022255	130.0
69.071381	109.0
79.056503	105.0
89.6175	11.0
99.04438	138.0
99.056885	11.0
109.064011	223.0
121.063446	111.0
125.05835	11.0
129.068146	56.0
136.122528	85.0
137.095444	136.0
138.681503	11.0
147.117981	95.0
169.607712	11.0
183.767731	11.0
189.15712	124.0
198.212265	12.0
202.091827	66.0
210.843124	11.0
237.313873	11.0
241.913635	11.0
244.0681	11.0
278.012909	11.0
280.858887	11.0
304.236145	11.0
352.141418	12.0
363.382233	11.0
367.212555	103.0
480.147308	11.0
690.296082	11.0
728.069885	11.0
846.935181	11.0
909.727722	11.0
997.255066	11.0
1053.172852	11.0
1057.98999	11.0
1160.749634	11.0
1162.269897	11.0
1287.790649	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218018
PEPMASS=375.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=21-ACETOXYPREGNENOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3
INCHIAUX=MDJRZSNPHZEMJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218018
SCANS=6535
32.021606	11.0
40.083191	11.0
42.804176	11.0
52.791763	11.0
54.341061	11.0
57.072254	177.0
59.336163	11.0
64.001991	20.0
85.06636	98.0
85.840172	11.0
89.344147	11.0
94.517685	11.0
119.087746	72.0
183.597443	11.0
195.523788	11.0
209.458817	11.0
292.280334	11.0
341.51825	11.0
377.22998	91.0
377.266785	92.0
487.887238	11.0
541.428894	11.0
542.862427	11.0
630.621887	11.0
657.37262	11.0
688.662964	11.0
694.97522	11.0
805.049011	12.0
870.221558	11.0
874.786621	11.0
888.029297	11.0
906.13092	11.0
965.236816	11.0
989.236084	11.0
1105.910278	11.0
1136.158569	11.0
1280.091309	11.0
1287.723022	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218019
PEPMASS=435.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niperotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1
INCHI=InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
INCHIAUX=HXRSXEDVVARPHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218019
SCANS=6536
51.022957	105.496513
56.052235	54.684116
58.065262	299.21463
61.011612	113.371094
67.053291	81.601875
68.04921	119.273376
77.038353	1609.371826
79.054329	1878.083008
81.033379	701.801636
81.069595	104.09166
82.067604	63.042271
82.073059	80.868034
83.060234	170.994324
84.068184	2749.331299
88.022331	89.696686
91.054794	66.680435
94.064644	237.275421
95.049042	641.830688
95.073608	98.961418
99.056679	131.86142
100.063797	106.783554
101.029976	283.559296
102.031868	71.245537
103.033318	150.453644
105.033417	1147.091431
105.051483	60.553638
107.048332	221.709869
108.058052	47.386818
108.066551	59.322002
108.080956	290.199921
110.060188	59.564102
110.096596	1743.911499
110.107552	51.680553
115.030869	50.103016
116.040466	1131.680664
116.052383	43.179771
118.036995	69.083267
120.080811	87.733971
125.005501	2936.185791
125.016487	66.20166
125.029205	58.227516
127.002861	115.691811
127.019409	92.780296
130.061249	891.382629
131.046249	161.62442
134.061279	224.054489
135.015686	51.266716
135.044205	75934.84375
135.05806	631.65686
135.302689	18.506958
135.380386	40.415981
135.702072	22.518873
135.798126	15.836731
135.84494	15.072341
135.942291	38.759701
135.97052	13.252245
136.003448	21.237736
136.056656	55.593166
136.108368	21.579746
136.245361	31.689596
136.300369	22.1047
136.335678	30.788465
136.604156	27.502785
137.08522	22.882187
137.232376	15.421298
138.091568	657.521118
149.070251	41.421108
150.055405	527.046753
153.03566	148.051071
157.064941	95.071419
160.050583	53.033695
161.057358	161.197144
162.03334	864.768921
163.064575	68.319824
163.088226	53.888939
169.062912	52.809875
170.064438	225.072159
171.080597	96.147072
195.070312	181.958237
195.079193	29.309631
197.063156	47.142513
201.036987	88.764565
209.073685	406.904205
209.077393	91.95565
217.097031	166.978729
218.103424	178.26767
219.114929	102.502014
220.110947	65.830978
227.071991	446.683411
229.031754	84.22818
229.089325	73.84156
241.096008	92.635147
244.098328	785.315369
249.067841	54.172222
250.076202	311.778687
251.089478	61.272049
259.03894	256.003784
259.04776	133.082855
283.110535	70.960632
287.075104	296.579102
298.126099	57.03175
301.09729	286.913605
302.100128	77.75985
302.109436	52.043674
304.100067	69.433609
311.140533	703.522217
343.111847	135.087082
344.119446	448.649048
390.112274	88.014748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218020
PEPMASS=314.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
INCHI=InChI=1S/C17H16ClN3O/c1-12(22)20(2)11-15-17(13-6-8-14(18)9-7-13)19-16-5-3-4-10-21(15)16/h3-10H,11H2,1-2H3
INCHIAUX=RZDKBAJAXCZIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218020
SCANS=6537
44.049686	2091.209473
51.022732	334.431427
52.017612	106.531807
56.049187	248.900513
78.033966	12278.136719
78.509781	17.137173
79.040512	428.728668
95.060013	321.450409
96.043922	1185.984497
98.060684	127.705757
104.049866	146.79921
105.057068	403.600555
109.076271	190.902618
125.014923	384.095581
131.060638	358.196869
178.043228	231.90564
194.083405	300.222809
205.075394	1700.149414
206.084198	2634.691162
215.037903	2501.154785
215.047195	99.016884
217.033615	272.190186
229.052872	2959.519287
229.065643	143.409851
231.045761	151.524872
231.069321	286.932465
241.052795	18605.109375
241.066864	81.237564
241.085342	48.688877
242.887634	10.321074
243.067474	399.960083
271.063843	162.616211
272.094116	1078.642212
274.086975	107.739525
314.105743	10568.193359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218021
PEPMASS=394.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befiradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1
INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218021
SCANS=6538
51.0238	172.20192
65.037781	61.603649
66.03421	78.045914
66.046181	144.021973
68.048866	238.847214
77.038605	2257.985596
79.054337	3967.07959
79.065025	79.314774
80.049553	142.815903
82.064964	598.821289
94.065338	1384.30957
96.081345	398.603363
106.06546	19712.603516
106.076927	93.436218
106.173119	56.80814
108.08091	1240.356812
111.024559	54.894909
120.080269	150.694565
121.077255	372.171997
123.091644	1174.560669
124.075607	1521.82019
128.990524	1407.863892
135.091705	1575.493896
143.004547	42.097126
145.089035	96.556519
147.001312	142.920151
156.985001	28933.605469
156.996796	1446.432861
157.087189	44.022057
158.096298	84.432388
158.982162	3900.088379
158.993591	334.425293
160.990402	87.523163
170.095718	86.146698
172.10965	87.936745
173.119507	81.341606
184.111496	115.829567
187.124939	166.089935
199.12117	130.241669
201.13768	530.831726
223.056488	61.720448
224.063141	859.934814
238.042007	638.183105
240.037323	52.434914
240.057617	860.802246
242.074615	469.26886
250.041626	100.779594
252.058243	2418.636963
254.055145	620.553162
281.067719	84.353455
329.122711	170.099335
345.113464	102.692253
346.152649	48.481522
356.131256	552.962036
374.14325	8057.515625
375.169708	12.291253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218022
PEPMASS=392.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O
INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218022
SCANS=6539
37.00729	48.778736
37.772022	45.557228
39.023396	225.161835
41.039055	506.83432
44.049755	582.340027
44.05637	23.876308
53.038277	27.144066
55.054485	835.21759
56.049686	2103.383545
58.065464	970.30719
63.022202	110.865334
63.030544	16.211395
67.055168	156.268051
69.06971	2663.237061
69.0746	31.433548
69.078552	53.840698
70.064781	208.308243
77.037979	173.444885
82.064392	157.328583
83.085709	153.170914
84.080971	1391.045532
91.017464	630.051208
97.088875	91.961113
105.032906	676.218323
110.097397	455.69342
112.038757	10.830058
112.082619	83.362122
112.089996	47.805309
112.112045	24538.953125
112.122765	191.866943
112.177147	25.242477
112.738831	15.720414
113.107239	87.297165
113.128532	36.204468
113.483902	29.409636
113.610657	29.469444
119.012718	1843.491699
128.107407	108.342361
147.007584	24574.609375
147.020493	168.431763
147.77597	19.467585
147.803909	33.41296
148.316772	14.68823
165.01825	2084.28833
191.034958	984.747864
263.070251	11018.441406
263.087524	111.475151
263.099579	27.329157
307.096893	5588.858398
307.112274	28.747492
308.113525	96.017075
392.186005	424.484436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218023
PEPMASS=432.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5847783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H22Cl2F3N3/c1-14-26-18(21)19(22)28(14)10-3-2-9-27-11-7-15(8-12-27)16-5-4-6-17(13-16)20(23,24)25/h4-7,13H,2-3,8-12H2,1H3
INCHIAUX=PFILPMPYQRNYAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218023
SCANS=6540
42.034092	228.70549
55.055393	335.112701
56.049408	98.430153
84.043251	22.70676
84.080811	13038.018555
84.091835	105.330727
85.076653	48.963196
128.025894	43.284176
185.056473	176.52095
198.078796	85.48999
280.130157	134.538132
282.147491	623.763916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218024
PEPMASS=389.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD0176078 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28)
INCHIAUX=QGJKMAIASNMXFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218024
SCANS=6541
38.016602	28.647776
39.023655	76.435959
41.038811	465.575623
42.034035	280.225189
43.054554	855.154724
44.012558	17.353848
44.033997	29.327204
44.049805	6551.328125
56.04937	138.380829
58.035419	34.720341
58.065155	12474.987305
58.072113	117.962418
58.683331	15.936702
58.996548	26.6178
59.062325	59.707352
59.303978	14.033435
69.071014	120.773666
70.065544	65.429001
100.037224	33.741165
100.072426	11.837891
100.081207	34.40839
100.092613	49.405323
100.097694	15.976463
100.100731	44.777821
100.111946	45544.34375
100.122749	334.60257
100.192001	12.88403
100.19828	22.961329
100.220924	14.369175
100.39901	11.539071
100.675644	14.963204
100.700859	11.372712
100.725525	13.736628
100.807121	22.299831
100.858101	16.839085
100.98597	20.387165
101.107681	66.989578
101.251602	20.963078
101.262436	10.875194
101.319206	14.0848
102.258858	16.439407
109.044746	740.69635
123.060219	79.534843
147.059769	54.597775
149.076096	469.175629
166.103363	64.367561
194.097488	29.063141
262.139038	51.301346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218025
PEPMASS=525.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bibs 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
INCHIAUX=OLQFKFSAJNUOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218025
SCANS=6542
77.037621	59.995216
98.097633	69.919807
105.033005	47.125866
107.060883	71.621292
124.089668	22.063519
133.027817	175.38707
141.069016	91.91375
143.049438	47.951836
147.080475	90.337868
151.054611	27.593895
152.062439	447.967072
155.08577	284.609497
159.080505	33.917599
165.070312	636.569702
166.078629	122.577271
167.086151	386.60965
173.058136	44.571014
183.081421	298.010315
188.118179	40.974392
190.135284	253.367828
193.060043	102.295135
193.068314	71.158279
193.079163	19.680878
202.136169	137.393723
211.063507	125.444138
211.075211	17563.662109
211.088654	218.017761
211.645935	13.780704
212.029068	13.533435
212.087967	42.240051
212.477386	15.314205
216.113129	4323.655762
216.132248	19.522579
228.113327	147.636688
229.109985	17.993917
315.218872	562.801636
316.228607	27.515963
400.201508	176.862503
408.172943	222.729691
426.181915	2233.805176
426.202271	19.222189
428.177521	15.798161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218026
PEPMASS=497.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMCINAFIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C29H33FO6/c1-25-12-11-19(32)13-18(25)9-10-20-21-14-24-29(23(34)16-31,26(21,2)15-22(33)28(20,25)30)36-27(3,35-24)17-7-5-4-6-8-17/h4-8,11-13,20-22,24,31,33H,9-10,14-16H2,1-3H3
INCHIAUX=HCKFPALGXKOOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218026
SCANS=6543
43.018288	3053.078613
55.017948	1246.916626
55.054218	627.12439
67.054802	360.513977
69.033615	645.265198
69.071327	118.59816
77.038086	341.614166
79.054047	1061.673462
81.03302	301.606354
81.069908	1491.604004
83.04966	87.297203
83.085075	74.223923
87.04335	45.123383
91.053703	1043.268677
93.032852	146.28186
93.07016	2793.30835
95.014183	94.057938
95.04837	505.007965
95.085548	1987.175659
97.028023	534.510254
99.044342	282.467285
101.023232	186.088959
103.054268	362.807098
105.069969	3258.270996
107.086319	917.06543
109.064674	1122.005127
111.081169	457.733887
115.039597	266.28595
115.054337	325.756989
118.07119	106.915131
119.047668	71.625427
119.084686	726.585388
121.065041	13829.458008
123.043465	82.637016
123.080727	822.68396
125.06028	648.734131
127.039246	186.710632
128.061325	307.019775
131.048294	92.154396
131.085983	1066.457397
133.06459	1766.097046
135.080399	1780.084839
137.059555	507.776764
139.076157	228.925598
141.054733	84.293457
141.069443	347.023529
143.085541	1315.114624
145.064438	1017.205505
145.102264	247.158493
147.080734	6123.959473
151.075958	847.082153
153.055389	70.648605
157.065033	390.548737
157.10228	430.274719
159.080322	3779.502686
160.08786	111.14698
161.059235	773.140076
161.096603	1765.337402
163.075272	363.737915
169.064941	220.154053
169.07869	94.984665
169.086853	76.057938
169.101151	82.505791
171.080597	3495.605713
171.115082	162.58316
173.09584	1875.09436
179.086197	609.062683
181.100327	204.857193
182.069199	77.413086
185.095612	894.083191
187.074631	1367.291016
187.109711	261.378662
190.075439	118.328224
192.094528	139.865036
193.104248	231.25119
195.080688	477.417511
195.117828	237.004089
197.097305	584.364197
197.129883	535.884827
199.072906	296.787994
199.10994	777.747253
201.094696	81.200752
201.130127	157.007843
202.079208	75.046356
205.09935	242.884125
208.087677	163.737564
208.117874	138.714386
209.094772	1066.128052
211.111435	1137.380615
213.087952	170.841858
213.127502	4994.227539
217.101822	141.007843
221.09549	615.559448
221.131226	442.344238
223.111511	1204.645874
223.120438	68.405251
225.092606	63.366734
225.126831	3223.647949
227.106079	506.518066
227.143311	1051.222412
232.124161	113.675529
233.094101	215.977158
235.111801	1280.460815
235.148712	87.644852
236.082886	117.305046
237.128418	796.498413
239.104568	155.478867
239.142273	766.541687
241.122635	355.157959
245.093643	163.502045
247.109833	145.428772
248.119141	310.108398
251.107285	309.339813
251.142319	1017.301208
253.122177	1295.775146
253.158646	1566.784912
255.139374	218.664276
260.124298	170.868774
261.126892	609.854126
263.142181	2774.560303
265.158844	898.992615
266.128662	63.455692
267.134979	408.849701
274.13327	73.436264
275.142212	1151.868286
279.137665	1084.217896
281.153229	1505.553345
283.149597	226.849686
291.137421	349.35141
293.150879	1213.554321
295.133636	208.575317
298.157959	113.540558
303.138916	527.571594
309.152191	249.309128
312.166809	190.10054
321.147705	1134.668701
321.158173	143.08783
329.173157	122.552147
339.159393	1734.551392
357.169952	163.123718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218027
PEPMASS=355.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 18750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1
INCHI=InChI=1S/C20H22N2O4/c1-25-17-4-2-3-14(9-17)11-21-12-16(23)13-26-18-6-7-19-15(10-18)5-8-20(24)22-19/h2-10,16,21,23H,11-13H2,1H3,(H,22,24)
INCHIAUX=SMFUDVJKOUBSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218027
SCANS=6544
39.023254	95.858757
51.02346	195.899185
55.018158	175.077576
56.049892	168.798126
60.271603	32.83004
65.038696	3732.865723
67.054955	117.768051
74.059799	168.156128
77.038483	10918.306641
77.052299	43.518452
78.040077	462.099579
79.017677	50.464027
79.054405	216.845383
88.341507	87.779106
89.038498	81.930931
91.045799	107.308968
91.054306	42654.363281
91.065666	549.830139
91.329262	52.098961
91.335266	44.588924
91.588959	26.318718
91.837807	13.792979
91.886299	28.504385
91.989235	17.164923
93.032288	101.062798
93.069878	971.837769
95.048782	370.248444
103.055298	140.622803
105.033897	132.52655
105.043869	286.283112
106.041649	3902.69751
107.049423	74.513542
109.063805	127.427086
116.049118	152.215576
121.023918	41.108418
121.033478	19.752708
121.043144	91.092926
121.053299	114.370888
121.064705	101409.765625
121.077499	1432.440552
121.38311	92.580421
121.615318	13.384838
121.624214	19.932945
121.633774	15.639516
121.698296	35.095997
121.738174	15.085337
121.804092	28.246922
121.883064	14.751549
121.888771	13.905697
121.924568	18.218878
121.955719	12.102166
122.059807	32.411926
122.209183	65.486382
122.22644	10.634404
122.234688	11.99291
122.266563	14.862974
122.615173	17.479929
122.885826	21.933823
128.050003	55.283409
132.044418	180.566971
133.051788	103.221382
136.074692	217.245834
160.039352	50.401123
161.040314	47.396893
161.049011	95.521004
162.054916	67.420135
174.054153	120.100189
186.055466	245.859573
188.069901	131.494293
194.117401	39.68848
198.054123	127.123863
204.065674	106.430687
282.111389	104.415848
308.131287	169.623993
309.132874	79.434311
355.167297	104.758698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218028
PEPMASS=386.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218028
SCANS=6545
172.113159	313.239227
198.051666	71.653114
267.146576	100.856407
386.188934	413.940399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218030
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218030
SCANS=6547
38.015751	50.385986
40.129478	20.034512
42.033043	93.116928
55.054436	2924.575684
56.049606	794.416077
57.033695	50.449818
58.038002	42.149521
58.065849	189.99826
69.058434	21.622549
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74.059799	87.244049
77.038483	170.943909
82.064919	293.01947
89.036842	37.523991
90.045143	36.850231
91.055405	166.422852
92.058205	38.563046
93.057335	211.971512
96.081154	464.237183
100.075699	52.441582
103.054001	139.579742
104.049911	122.515678
106.064552	135.996201
114.090385	109.993584
115.095825	45.880222
116.049263	31.900892
116.061508	40.410587
117.03318	55.774944
117.057304	7682.396973
117.069977	129.27832
118.000465	10.218843
118.078629	97.648361
119.061668	32.924599
120.044312	1140.939209
121.02919	171.431473
127.055542	46.41235
129.055328	97.083
129.070007	94.909706
129.93158	10.778433
130.040543	44.412544
130.065063	14282.348633
130.071625	66.552376
130.07869	113.66497
130.085724	26.013954
131.077698	39.299679
131.085846	34.428215
131.217804	14.643514
131.424072	14.53653
132.044083	331.111267
134.060577	25.678118
142.065216	80.466232
143.072678	494.076843
143.086304	59.668777
144.074265	13.223462
144.080978	2070.620361
144.094147	26.067762
145.100815	266.041718
146.059784	110.043739
155.085632	186.947266
156.080673	1391.576782
156.965164	20.769922
157.077637	12.411501
157.088348	7252.188477
157.103622	117.563828
157.114777	59.296692
157.971252	13.849934
158.060059	126.233444
158.08429	71.361008
158.099152	39.174862
170.096329	51.227886
171.103012	116.305382
172.093689	31.710459
172.112045	33436.515625
172.127487	171.633896
172.224426	11.517176
172.283798	21.938793
172.499741	23.849251
173.052505	11.560048
173.071457	15.334538
173.643005	19.91136
175.087982	327.130829
176.069778	67.912086
193.096664	1528.81897
215.118439	95.351387
233.117508	22.509918
233.128738	2838.900635
233.135605	24.711838
234.127197	80.293381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218031
PEPMASS=387.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218031
SCANS=6548
39.023254	78.583488
42.034092	118.804893
43.017738	194.604019
55.017509	375.876434
55.054821	128.570602
56.0495	48.532661
67.053764	100.26664
69.059418	154.800507
69.070007	124.360741
75.021271	196.375397
77.039322	138.318832
78.046379	402.859375
80.049072	227.316833
81.057915	59.695004
82.065453	506.067749
90.044907	64.977539
91.054253	1468.749756
91.060196	65.251816
95.028992	1160.331421
96.081612	341.640198
97.045708	15.50942
102.046104	110.350838
103.053719	612.193054
103.059792	139.12912
104.061806	873.222412
105.079071	108.951393
106.041435	79.087189
106.063957	74.758156
107.04882	105.213867
108.08139	76.81324
109.04454	1649.264893
109.089478	110.831718
113.040726	238.400055
115.054108	637.7854
117.057617	264.358826
117.069977	89.281342
118.065231	268.912354
119.048973	608.986938
121.045212	133.148376
121.064255	31.831066
123.023766	17339.761719
123.035538	791.607361
123.0439	24.722216
123.060478	162.578842
123.591545	20.348639
127.057152	233.264496
129.057693	197.440643
129.069351	144.752533
130.039597	73.555008
130.064911	858.368225
132.080521	1328.816772
132.092834	66.432472
133.044159	237.972153
133.053345	67.683594
133.063873	99.18911
134.060715	90.166122
134.071335	339.362213
135.060806	1622.355103
136.036346	135.371429
142.066071	93.245316
143.071411	216.068726
144.080475	320.962219
145.044647	164.654236
146.053131	516.517395
147.060272	547.207642
149.03894	115.442749
149.075653	328.408997
150.055725	191.0578
153.069321	135.619064
156.079422	155.938278
157.088989	327.723572
159.059601	42.027908
161.070953	98.995148
161.076691	279.737366
162.047104	220.006683
163.054413	410.645691
163.091812	651.387939
165.070648	370.059875
173.051056	62.085102
173.069397	61.696533
173.076614	137.410263
174.07283	57.776188
174.089661	76.946365
175.048523	145.165009
176.062485	91.813332
177.07106	1315.847534
180.065613	157.298401
184.110962	123.895424
185.072937	183.707932
186.127625	1312.466553
187.086197	355.937073
189.027084	19.072241
189.070786	141.582245
191.086212	2263.535156
191.09848	69.649582
198.081589	62.668392
202.101532	62.523655
203.079391	58.858917
204.088837	27.065474
206.096161	412.933411
211.090912	45.916656
217.096558	104.764565
218.096115	143.925034
220.113281	2584.605469
227.080811	383.585205
290.131805	157.769745
290.136169	51.092762
291.142548	254.203278
300.092712	38.045338
307.139557	45.7901
308.145111	1112.554321
309.103058	12.132451
309.14505	20.688154
309.15274	3935.117432
324.140533	132.733627
337.134064	1485.410278
337.146149	27.783968
338.142792	2499.496826
338.156311	139.332748
338.166046	18.148098
353.125061	106.869141
353.132996	206.557724
355.066193	60.588898
355.089874	36.761871
355.0979	20.272079
355.145477	24585.833984
355.166962	125.732552
356.75238	31.636326
357.008911	22.901854
369.161682	439.874634
387.171906	3603.295166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218032
PEPMASS=355.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-260301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1
INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)
INCHIAUX=UAXHPOBBKRWJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218032
SCANS=6549
41.038551	56.268047
42.033852	277.4888
44.050018	184.799484
53.037781	81.866493
54.033424	139.223694
55.018478	169.282501
56.049606	400.334991
58.065338	503.705475
60.048336	51.162846
65.038513	169.946747
67.029449	65.164711
67.053978	140.922577
68.013161	5263.624023
68.019066	18.202808
68.049309	366.371033
69.044899	141.842102
70.029312	658.839966
70.065887	50.371956
71.0606	105.444794
73.028671	81.4674
74.060555	133.564575
78.035378	45.460079
79.643402	33.249214
80.049774	203.256943
82.02919	272.876862
82.067253	276.722473
83.059677	177.353577
84.044266	308.331024
85.027878	138.35968
85.03965	526.55896
85.075508	248.585342
86.059845	10205.702148
86.071083	75.932762
88.07608	479.699158
92.049675	202.208832
94.027618	240.297791
94.064774	827.541138
96.045967	82.988884
97.04184	127.613029
98.06086	63.249371
99.055908	155.379395
106.065613	1326.344971
107.059227	355.111938
108.042023	115.072044
109.039932	1219.143311
109.052376	29.289698
110.023926	118.227028
110.06015	657.148682
111.055817	1117.587402
112.038628	79.372627
112.076141	227.037842
114.053276	144.746567
117.057053	107.71553
119.072441	187.000717
121.03846	47.185543
122.059807	96.502441
123.056587	180.552628
124.071976	41.072865
125.032906	64.209633
125.07048	282.01062
127.049545	163.20636
131.059189	116.432411
132.08168	93.921173
134.070145	61.559746
134.096375	3072.014648
135.017822	163.081284
135.055847	331.470795
136.039261	101.334694
137.057892	148.708755
137.071899	162.763031
138.054001	523.863831
140.070877	2879.0896
150.065598	138.713928
151.050964	84.519577
151.087799	196.256027
153.065842	6406.978516
154.064072	68.772018
155.081253	152.522461
160.076614	794.710388
164.083496	109.060333
165.065567	642.480713
166.056839	70.568558
166.098587	112.114258
177.065353	140.436584
178.061493	303.841522
181.059662	252.976791
194.092072	9642.822266
194.108902	43.343311
195.483719	13.331669
212.102295	430.908112
222.087128	17847.152344
222.104324	102.578423
223.102142	37.142277
223.294449	28.820162
223.346741	13.245363
223.739197	23.903612
225.434814	18.796587
355.17807	1229.513794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218033
PEPMASS=377.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-260301 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1
INCHI=InChI=1S/C19H22N4O3/c1-13-10-14-4-2-3-5-15(14)23(13)19(25)11-16-20-17(12-18(24)21-16)22-6-8-26-9-7-22/h2-5,12-13H,6-11H2,1H3,(H,20,21,24)
INCHIAUX=UAXHPOBBKRWJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218033
SCANS=6550
103.055626	17.204702
377.157532	213.983749
377.161133	30.770575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218034
PEPMASS=421.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vismodegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1
INCHI=InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
INCHIAUX=BPQMGSKTAYIVFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218034
SCANS=6551
78.032837	136.778351
98.999863	188.973511
109.991837	133.776459
137.986023	970.667236
138.994675	10684.654297
139.005035	182.142044
139.016174	25.377544
139.983231	171.759537
140.536926	28.532148
140.991638	1723.57019
154.989014	1325.731201
156.985962	209.642014
156.993073	74.839394
168.069016	52.930229
169.075485	133.905472
177.033203	26.291821
204.044662	229.658813
206.037399	143.376755
216.970703	601.152649
218.966415	101.371796
306.055664	83.279243
315.031555	63.502277
342.023193	106.708961
342.033295	2728.241211
342.052185	69.189476
344.029449	792.633911
385.044861	71.484688
403.005737	246.174896
420.817261	41.15435
421.017273	13670.858398
421.042328	174.316315
421.056488	65.824425
421.109863	25.721663
421.998016	40.603508
423.014252	5722.585449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218035
PEPMASS=448.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12023174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1
INCHI=InChI=1S/C20H25N5O3S2/c1-3-15-12-23-25(14-15)20(21-4-2)24-30(27,28)18-11-10-17(29-18)13-22-19(26)16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,24)(H,22,26)
INCHIAUX=MGPUNPTXLIXELQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218035
SCANS=6552
43.030052	92.51786
43.053932	47.996311
55.028759	279.267609
55.05492	244.032394
56.049755	83.195831
68.034195	59.145355
68.050133	68.552223
69.045273	179.64415
70.064888	823.311829
71.060478	37.33395
72.080498	557.437805
73.046555	28.179972
77.039101	673.78064
77.044746	27.41683
81.044685	45.113934
82.06488	202.873398
88.980438	176.91214
95.048241	98.025826
97.076019	735.910278
97.08342	29.683722
99.091873	7694.673828
99.101578	127.546707
100.091339	116.024406
101.04055	52.024822
105.033684	4950.769531
105.044548	69.987984
117.011833	214.823624
124.087242	1293.224609
137.019028	48.659634
140.054367	54.612831
146.956741	54.021255
152.118469	2195.693604
152.122818	24.442776
165.049118	100.490135
169.145432	63.311321
213.080017	194.965439
213.092667	42.103832
215.094467	142.209671
229.010025	61.381947
231.09082	109.909088
232.034073	47.056377
232.042511	821.172791
263.133331	1540.687012
263.157562	45.554184
264.14093	25.752573
315.092804	252.352173
448.14563	234.970566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218036
PEPMASS=482.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218036
SCANS=6553
41.040512	43.600517
44.049786	751.911438
53.038864	47.29694
55.054455	1211.225708
56.049614	74.256004
67.054878	137.446609
68.049286	52.032623
69.069908	468.849854
70.06488	121.022621
77.038071	28.479334
80.051102	66.075676
82.065468	497.87677
83.029289	198.73793
83.072731	268.100494
85.086586	64.931435
91.053291	49.327412
96.08078	52.853729
106.041435	31.47534
106.065086	73.950882
109.044937	2002.561279
109.056282	41.670696
109.063667	25.485533
133.065186	43.312424
147.054001	191.747955
165.069183	302.057251
166.078293	49.011253
172.113144	41.924519
174.816727	35.872704
175.018448	98.592186
175.036392	30462.072266
175.052368	186.665619
175.060074	43.849857
175.670212	19.323421
175.850311	16.271294
175.922256	10.84998
175.936676	16.741331
176.050919	41.244205
176.073242	13.399014
176.175491	10.269256
176.276581	15.14123
176.396408	15.229283
177.325851	12.516385
180.0802	273.711609
182.096695	733.437012
190.04892	101.502075
190.06427	42.786221
201.051254	55.547794
202.047791	77.676201
204.063248	722.16864
208.075455	1027.149414
208.089096	33.46841
209.074951	37.604652
213.051498	76.493355
216.060898	93.012146
223.083466	19.01111
225.10231	799.127258
229.082535	207.737976
230.086731	32.567841
256.08902	58.078148
256.097137	256.944214
257.857605	13.172742
257.972656	11.790664
258.007965	15.522409
258.035065	16.904554
258.041748	15.470851
258.10968	44020.027344
258.12854	256.158142
258.151215	26.997225
258.463715	10.654788
258.573425	25.409103
258.58313	19.779781
259.265839	12.184773
259.544983	19.442711
259.65155	18.469475
260.096008	10.826906
260.108307	78.472954
263.117767	163.735428
264.120911	30.110693
291.149445	558.005371
301.115845	365.915375
482.154816	32.397484
482.204742	7532.984375
482.235962	17.266674
483.242432	70.375633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218037
PEPMASS=492.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vestipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3
INCHIAUX=SBBYBXSFWOLDDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218037
SCANS=6554
42.034061	99.086197
44.049763	3090.858154
44.055527	38.9884
56.050213	20.918484
57.045616	105.878387
58.028893	298.702454
70.029198	393.392609
71.060158	1515.605835
72.045403	50.562206
83.060036	49.636894
85.038666	37.323582
87.055077	107.217812
91.053902	73.709923
99.055328	928.329346
101.071106	12026.820312
101.080429	18.793688
101.087708	96.180649
102.065971	72.592163
109.0448	225.844025
111.054848	32.188995
111.061974	110.682175
115.054031	207.007431
117.055824	52.836449
117.070969	180.582321
123.061432	687.101868
129.068146	68.822708
131.075836	20.866047
131.085846	85.969429
132.079498	247.566818
133.044724	213.873352
135.048218	152.334213
135.060638	897.880005
137.075302	621.000061
143.073044	37.506306
146.052429	475.508606
149.0625	178.88858
149.066498	55.936836
149.075592	364.837311
151.079224	1219.402222
151.092438	106.389259
158.097626	109.973625
159.059845	54.864361
161.075333	291.934845
162.071396	58.859837
163.080276	239.027008
176.086395	118.906578
178.104691	417.580841
193.115051	104.680771
195.128952	319.397369
201.03389	346.544769
201.102875	23.630629
206.085342	56.081261
221.038879	411.18158
221.076767	10.991291
221.098633	83.46611
221.108444	11783.040039
221.120819	26.876955
221.128479	70.637871
222.392151	14.826978
223.110214	41.847584
241.044525	2129.392822
242.043961	37.925694
272.088013	106.979248
341.108643	9793.848633
341.122253	68.997604
341.130188	100.511337
341.136169	18.723713
492.18631	67.371101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218040
PEPMASS=478.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162886 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O4/c1-17-2-4-18(5-3-17)6-9-23(29)26-15-20-16-28(24(30)32-20)19-7-8-22(21(25)14-19)27-10-12-31-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218040
SCANS=6557
38.963402	310.375702
38.965843	31.717154
40.962456	16.754965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218041
PEPMASS=440.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O4/c1-17-2-4-18(5-3-17)6-9-23(29)26-15-20-16-28(24(30)32-20)19-7-8-22(21(25)14-19)27-10-12-31-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218041
SCANS=6558
45.034489	106.389862
52.046497	15.880165
54.033619	33.536007
65.037491	41.771
77.038383	47.76384
91.054222	1025.342163
103.051636	52.454514
105.069649	33.887184
109.044952	31.045177
110.053452	51.610416
115.054688	1914.888306
115.06189	46.712593
115.067719	38.867386
116.049667	110.220932
116.060394	220.926102
117.05809	53.892349
117.069984	7550.044922
117.078331	93.052223
118.10289	14.504728
119.08522	140.747818
122.041122	54.735104
123.046417	18.011852
124.056084	170.329651
125.050362	63.424099
126.058556	47.786163
129.070679	356.39743
131.049454	37.104591
131.059326	75.951424
134.040756	80.918236
134.057358	10.285817
135.047424	391.343689
137.0634	168.926071
137.068665	48.935085
142.065338	93.70993
143.061127	61.19672
143.083923	89.429909
144.080811	104.287369
145.064804	24712.888672
145.076096	211.956543
145.918213	10.140316
146.080048	25.504427
146.085419	36.194599
146.162552	15.911657
146.299789	21.643364
148.056015	988.331055
148.308777	19.87781
149.051071	99.751457
150.056747	76.629158
151.066422	535.315613
151.076996	25.930233
152.075058	164.10553
157.075623	37.489323
158.083298	34.677532
158.095383	76.469955
161.067276	71.266624
162.060349	50.490223
162.07193	318.556274
162.091888	499.98938
163.066101	426.374512
165.081467	244.598419
169.076263	150.269257
171.091721	61.24361
172.100784	11.780642
174.058105	134.840515
176.071442	15.830151
177.080658	202.72052
178.103241	61.174465
180.080399	101.101776
181.076416	156.330994
181.088455	73.175812
182.098373	36.009975
185.108047	33.765064
186.066299	40.293056
186.091553	138.063339
189.080963	408.375549
191.096832	284.425903
191.118027	36.246471
192.081406	28.67075
195.092529	1121.990356
196.087585	48.131474
196.091995	65.755104
197.106888	104.26226
209.103271	56.142723
209.110199	174.808014
215.119827	181.150558
217.115097	115.146004
218.118378	92.67907
222.116364	103.606628
223.119644	79.015015
235.115829	127.100609
235.124741	1588.295288
243.10141	11.770711
278.130432	55.935368
295.12674	73.74427
296.141174	50.793617
297.124725	138.933456
297.146149	52.378094
322.115692	38.490265
322.122803	36.250648
323.156738	69.827988
324.149231	156.273392
324.157898	54.224667
350.1651	63.695133
350.174316	31.636459
351.175842	74.066628
396.209106	218.399673
440.195801	241.758041
441.20517	32.132339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218042
PEPMASS=379.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambrisentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
INCHI=InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=OUJTZYPIHDYQMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218042
SCANS=6559
42.033932	803.188721
55.054577	66.932777
59.013813	480.640869
65.038361	420.789246
66.034172	804.410217
67.017952	394.334351
67.029175	1664.021973
67.041946	92.244301
77.039001	878.221436
80.049812	324.462097
81.052444	49.6096
82.065163	10221.478516
82.074722	166.163864
83.060356	121.341644
84.044144	819.586792
85.026024	54.501888
90.043922	88.511559
91.054443	1178.93457
93.069313	532.241638
104.049599	111.624878
105.033936	2839.669678
107.060341	6059.807129
108.044716	1717.893555
110.024521	200.786545
115.054916	349.38562
116.056046	64.126404
118.040054	59.225388
124.965591	14.264828
125.041496	32.088871
125.071159	84590.851562
125.083763	494.728302
125.09639	12.886632
125.392998	22.183146
125.73925	26.047546
126.107605	25.746052
126.249191	13.836177
126.524231	25.36828
126.733635	39.102707
128.061859	268.836761
129.072632	94.916229
135.054565	154.919052
135.060181	47.857536
136.063843	89.010651
137.058823	371.005676
139.085342	91.809135
152.063019	225.809204
165.069382	525.358215
167.086197	422.305328
177.070038	933.56958
178.077393	18916.849609
178.091171	151.279617
178.098923	84.00634
179.052887	34.555393
179.085098	21127.507812
179.102997	45.898849
180.100159	21.083443
180.41098	17.183928
180.429962	15.334146
192.083923	63.031445
194.067413	30.1658
194.074509	79.922478
196.099991	195.901657
197.104492	195.119156
209.073914	83.567368
215.088638	93.525948
217.089676	303.024902
222.077774	68.280838
223.07724	63.047924
232.112503	89.353271
258.12384	43.293549
259.128845	126.467972
273.137695	1958.64563
301.133759	11635.069336
301.155273	91.135742
302.151398	100.276016
303.171295	26.558386
303.366882	44.326439
329.128448	4340.291016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218043
PEPMASS=331.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O
INCHI=InChI=1S/C17H31O4P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)22(19,20)21/h8,10,12,17-18H,5-7,9,11,13H2,1-4H3,(H2,19,20,21)
INCHIAUX=DGYHDUBEKYZCRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218043
SCANS=6560
41.037922	53.529202
43.054657	73.527565
55.054268	193.302795
64.979141	47.507534
67.054527	242.32811
69.070137	130.783401
79.053947	132.766586
81.069664	747.733093
81.081062	22.712503
82.989929	102.931068
83.049538	45.856476
83.084366	60.788723
91.054283	105.029152
93.069359	284.820679
95.085602	709.174683
100.081932	24.360188
105.070145	141.683044
107.085007	164.278839
109.100586	253.477997
121.101364	70.296532
123.11692	38.484188
135.117935	72.468117
137.131775	120.935181
147.116913	58.644142
149.132355	61.751507
161.131836	25.678339
175.146194	53.275997
231.213669	45.625084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218044
PEPMASS=460.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TICOLUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1
INCHI=InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)
INCHIAUX=ZJLFOOWTDISDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218044
SCANS=6561
20.702492	110.0
20.912405	128.0
21.520798	102.0
28.254566	91.0
43.989235	183.0
50.842495	93.0
51.02367	512.0
61.019169	103.0
68.435921	102.0
69.76236	128.0
71.942307	182.0
73.265839	109.0
73.986832	125.0
75.018471	69.0
77.038506	7001.0
77.046669	270.0
77.894058	105.0
78.138214	89.0
78.675026	98.0
79.054314	16036.0
80.02932	118.0
80.922585	89.0
81.862015	154.0
82.179214	104.0
82.253265	135.0
88.062881	99.0
88.708145	117.0
89.036842	88.0
89.809151	76.0
90.221916	130.0
90.740334	144.0
90.806175	92.0
91.054787	125.0
91.959251	110.0
92.049637	108.0
92.09787	112.0
92.611053	111.0
95.048241	186.0
95.350136	83.0
97.211777	92.0
98.64946	93.0
101.034843	75.0
103.054398	9404.0
103.060898	110.0
103.067276	96.0
103.527	87.0
103.840454	88.0
104.049927	745.718323
104.063042	177.0
104.698471	98.0
104.72258	75.0
104.780449	100.0
104.884972	92.0
104.934845	111.0
104.955688	128.125
104.989548	122.0
105.001923	70.0
105.008865	76.0
105.01815	248.0
105.033226	672.0
105.044609	216.0
105.058434	406.735291
105.070061	304977.0
105.082298	14309.0
105.157578	118.950546
105.358406	69.305557
105.366493	860.0
105.373383	880.0
105.379364	98.0
105.543442	85.0
105.879761	69.0
105.908852	122.0
106.034966	101.0
106.06456	175.0
106.156235	91.209679
106.549477	77.0
108.043747	287.0
118.064667	187.0
121.062386	99.0
122.063141	94.0
132.044312	4206.086914
132.873917	117.0
133.056839	231.0
134.064209	93.0
135.067123	190.0
147.063568	85.0
150.055588	126.0
160.03949	2123.0
160.053772	131.0
162.062912	100.0
178.049866	529.0
179.059204	252.0
181.076645	84.0
208.109283	105.0
264.100311	123.0
282.117676	161.0
283.122162	483.0
355.990662	116.0
460.055481	211.0
461.058746	152.0
859.245422	97.0
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1023.342163	143.0
1023.663757	119.0
1174.312988	99.0
1184.415405	128.0
1258.064331	144.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218045
PEPMASS=314.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
INCHI=InChI=1S/C17H16ClN3O/c1-12(22)20(2)11-15-17(13-6-8-14(18)9-7-13)19-16-5-3-4-10-21(15)16/h3-10H,11H2,1-2H3
INCHIAUX=RZDKBAJAXCZIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218045
SCANS=6562
43.017685	162.867371
44.049534	1665.514893
50.014595	261.723694
52.016338	105.384529
56.048965	940.3479
78.033386	12066.333008
78.045395	109.532578
79.041397	537.492859
95.059853	436.020782
96.04319	771.867493
104.047989	239.745804
105.044449	114.983421
125.013771	335.539246
131.057892	319.13736
137.013489	223.63205
149.01622	139.539261
164.026337	64.34584
164.036392	109.587845
178.041382	793.609863
194.086792	114.741425
205.07579	1227.364136
206.083588	2844.399414
207.094833	104.037766
215.037247	3580.02002
215.047989	100.203316
217.033386	216.174408
229.052856	3111.585205
231.06897	511.418121
241.026321	110.565735
241.052612	20889.871094
241.068481	157.767899
242.435287	22.977896
271.061859	412.811707
272.095459	688.604614
274.095947	89.818787
314.105011	13132.805664
314.127899	82.835365
314.14917	44.692841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218046
PEPMASS=394.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befiradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1
INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218046
SCANS=6563
65.038445	213.961212
67.041061	69.10553
68.049728	217.838226
77.038132	2512.385742
78.033737	358.165802
79.053841	5450.247559
80.048477	451.322632
82.064651	625.018616
93.057541	70.07943
94.064751	1637.164795
95.048538	71.729477
96.080818	634.196899
106.064529	26059.691406
106.071899	83.387039
106.076851	177.775665
106.200089	40.950027
106.208183	17.648422
106.363625	14.290858
106.372864	18.929199
107.08725	62.677608
107.446747	26.319834
108.079842	1335.082275
110.083115	93.266945
111.024635	122.283844
111.089928	107.073097
112.03199	82.744293
120.080467	95.355865
121.074684	373.620026
123.091156	963.507202
124.075356	1693.918945
128.989685	1013.445557
133.076385	286.298492
135.091019	1694.852417
137.108704	198.097351
137.541138	14.256107
146.999451	342.464478
148.066772	84.553398
156.984863	30817.070312
156.997116	1273.596069
157.68335	34.480301
157.971985	69.575691
158.017441	54.412628
158.085495	78.655937
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158.150635	10.028745
158.981461	3626.649902
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159.101166	86.362495
160.068436	43.706608
172.110855	172.303986
182.095505	52.005745
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185.113693	76.289803
187.121475	92.163879
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199.124451	119.049942
201.139648	948.167664
224.065186	712.595215
226.037933	46.977955
226.061356	83.084648
226.072601	37.031349
238.043839	1149.805298
239.001465	52.808285
240.044891	97.251839
240.058365	1139.495728
242.053986	226.219177
242.073975	1099.780151
244.072311	110.941719
250.042252	151.495148
252.059204	3359.723877
262.042816	62.729736
267.065613	130.600876
269.086395	271.238892
329.116547	76.124496
345.118103	215.075287
346.15152	46.78616
356.133118	547.979614
358.121765	88.199173
374.142792	10154.677734
374.165344	144.024231
395.155762	15.19905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218047
PEPMASS=432.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5847783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H22Cl2F3N3/c1-14-26-18(21)19(22)28(14)10-3-2-9-27-11-7-15(8-12-27)16-5-4-6-17(13-16)20(23,24)25/h4-7,13H,2-3,8-12H2,1H3
INCHIAUX=PFILPMPYQRNYAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218047
SCANS=6564
42.033756	363.16153
42.040611	110.822563
55.053757	489.430756
56.049385	355.865662
60.993191	44.722473
84.080368	20578.673828
84.090645	278.639557
84.187508	17.537313
84.224213	37.831757
85.030647	22.708317
111.079803	76.741844
129.022827	57.772167
137.096344	40.298622
169.053543	42.753399
198.077484	238.705154
200.076508	76.485802
278.117554	25.35601
280.133606	135.336273
282.146698	787.036316
282.159119	74.566994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218048
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82680 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2
INCHI=InChI=1S/C18H19NO3/c1-19(21)18(20)9-7-13-6-8-17-16(10-13)11-14-4-2-3-5-15(14)12-22-17/h2-6,8,10,21H,7,9,11-12H2,1H3
INCHIAUX=YGAOTBPXVDJZCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218048
SCANS=6565
53.0382	154.836685
81.034248	79.182343
103.052299	59.209927
115.052773	158.202698
128.062408	139.36795
153.07164	48.595383
165.070877	108.681915
179.086807	67.655762
181.09996	355.516876
194.068359	41.783672
209.096771	441.169525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218049
PEPMASS=389.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD0176078 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28)
INCHIAUX=QGJKMAIASNMXFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218049
SCANS=6566
31.439157	25.480688
38.015808	34.472721
39.022377	144.53595
41.038425	683.231201
42.033875	311.84137
43.05405	1100.24231
44.049313	5743.358398
45.156422	26.576828
55.015995	39.55196
56.051235	83.081398
57.056477	40.564934
58.029373	38.388042
58.064674	12509.199219
58.071957	139.665298
59.071693	58.202942
69.068626	139.791733
100.100594	35.70562
100.111717	44099.835938
100.123695	391.068726
100.398949	17.638069
100.713036	10.705183
100.759773	19.290497
100.77961	12.916186
100.86689	16.82724
100.927353	12.248142
101.079758	30.235147
101.100044	21.696144
101.108749	163.369476
101.184967	16.359901
101.449715	22.593668
101.772919	16.284237
109.044144	906.076416
147.060333	41.027359
149.075485	550.509033
194.096848	33.295448
203.06665	44.055363
262.136902	59.085079
358.194214	35.280949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218050
PEPMASS=525.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bibs 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
INCHIAUX=OLQFKFSAJNUOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218050
SCANS=6567
55.054081	30.336355
83.084991	246.113922
100.111443	179.336456
105.033218	169.948578
115.053276	112.501808
127.053154	62.713223
128.062485	84.30835
133.028351	669.450928
141.069595	244.166718
142.074707	38.100063
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152.061722	1694.125122
154.077423	121.540962
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159.0784	55.110504
160.083374	81.85952
165.069855	2002.484619
166.069229	89.43821
168.056564	157.283432
168.090851	98.98069
169.06488	242.254471
173.057434	156.672272
183.080582	1225.167603
186.066299	270.920288
188.116043	71.519646
189.128448	60.522907
190.13443	1124.661011
193.064774	497.802673
193.071854	124.765892
202.133667	557.55896
210.965714	36.10379
211.037277	69.036682
211.075928	65455.621094
211.093781	824.42218
211.116852	24.553986
211.496399	36.076603
211.505219	54.114899
211.756516	15.87674
211.861664	15.538364
211.875534	12.090575
211.913971	16.774466
211.960754	18.481804
211.980591	22.779594
212.062134	60.57719
212.11026	40.85997
212.23645	38.728497
212.397888	33.885487
212.421356	20.581583
212.548599	32.456276
212.680527	28.550562
212.877884	13.688969
213.098343	77.940529
213.161377	29.985405
216.07428	15.784645
216.113342	14511.118164
216.1353	112.259972
217.108109	110.0401
228.114304	561.334534
233.135239	117.010811
233.141922	82.869392
246.208328	20.798822
315.203522	18.474882
315.216644	965.643494
382.195587	130.113098
383.194794	85.982918
400.201294	649.180908
408.171082	681.975342
426.181549	7999.172852
426.200226	22.390999
426.262909	28.410555
427.172974	28.010075
428.184296	78.419853
429.53125	29.071268
507.277008	34.981464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218051
PEPMASS=492.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vestipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3
INCHIAUX=SBBYBXSFWOLDDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218051
SCANS=6568
44.049393	2554.862793
58.028172	477.319214
69.033005	49.689262
70.02845	192.089386
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84.067406	23.532436
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123.059593	255.248154
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134.05159	189.868591
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137.075684	421.926208
146.054474	176.515091
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150.069641	280.882019
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151.092453	130.460022
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163.08049	148.626694
176.086105	163.633652
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204.08223	139.018066
221.039154	353.591156
221.109085	7396.788086
222.121201	66.772545
222.22406	12.988857
241.044037	1238.837524
272.084869	75.66655
341.107605	6520.219238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218052
PEPMASS=355.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 18750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1
INCHI=InChI=1S/C20H22N2O4/c1-25-17-4-2-3-14(9-17)11-21-12-16(23)13-26-18-6-7-19-15(10-18)5-8-20(24)22-19/h2-10,16,21,23H,11-13H2,1H3,(H,22,24)
INCHIAUX=SMFUDVJKOUBSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218052
SCANS=6569
41.03923	38.627037
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294.110382	39.080456
308.128632	416.951721
309.13385	122.674461
355.162537	60.593956
356.168091	94.095718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218053
PEPMASS=435.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niperotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1
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INCHIAUX=HXRSXEDVVARPHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218053
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296.073303	146.420105
301.101013	451.874237
311.139343	1034.935913
329.096985	54.757935
343.110474	179.971832
344.104187	54.778629
344.119141	437.086853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218054
PEPMASS=392.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218054
SCANS=6571
39.02195	136.0
41.038578	205.0
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113.345795	43.0
113.5298	11.0
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147.006866	3415.499268
147.014633	143.0
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263.070923	2248.655518
263.082031	136.0
264.102417	93.0
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266.235413	45.0
266.291779	25.0
278.007568	11.0
307.098938	1003.0
392.188385	86.0
422.061066	11.0
513.249146	11.0
516.113892	11.0
560.5625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218055
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218055
SCANS=6572
40.809212	16.840731
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54.033241	33.530029
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55.057213	87.774857
56.049114	1022.440918
58.06451	377.188416
67.052635	39.940033
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79.021988	40.354252
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82.064499	230.540619
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93.057495	185.725677
94.056374	17.717539
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100.986801	13.844551
103.053612	129.931046
104.047195	46.412136
105.033424	33.546185
105.069504	68.334343
106.063522	64.022507
114.091377	101.453278
117.056679	6370.884766
117.06945	255.837875
118.059387	63.542088
118.078171	96.479576
120.044067	1159.568237
121.028435	256.763763
128.060425	55.533035
129.061203	13.497059
129.068283	106.869644
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130.077194	127.968681
130.090088	19.824284
131.082764	22.727507
132.044647	168.565857
142.06572	61.436409
143.072937	512.343384
144.080475	1927.014893
145.100769	296.914825
146.057343	64.950981
155.085236	113.122498
156.080658	1419.045898
156.08847	12.704119
157.088226	6562.550293
157.116287	66.368446
158.060196	92.771782
158.100128	51.285255
170.096634	86.004425
171.099945	64.25972
171.105789	100.250557
172.011642	26.437988
172.112045	31796.078125
172.128113	109.018501
172.97966	11.376518
173.016998	23.523342
173.123108	11.313651
173.142014	38.537262
173.2211	17.083805
173.459091	18.592258
174.025543	10.032418
175.08577	250.657684
193.085281	32.044357
193.097168	1425.026123
215.118988	137.014313
216.122543	60.957161
233.128494	2723.921631
233.137131	19.403423
234.138885	52.229565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218056
PEPMASS=386.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218056
SCANS=6573
54.002075	11.0
63.835777	11.0
80.248657	11.0
86.345497	43.0
109.026848	89.0
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114.09111	75.0
116.060669	11.0
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149.950409	11.0
172.112213	21.0
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196.513458	11.0
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386.18576	227.0
443.241943	11.0
458.542542	11.0
471.752838	11.0
503.080933	11.0
512.864929	11.0
573.261902	11.0
587.077332	20.0
763.641907	11.0
883.584961	11.0
962.178589	11.0
1010.354675	11.0
1021.688782	11.0
1090.502197	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218057
PEPMASS=387.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218057
SCANS=6574
41.038475	94.078163
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355.12915	94.054802
355.145142	28237.441406
355.166962	242.180908
369.15863	471.970886
387.171722	3112.752197
387.201019	54.978416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218058
PEPMASS=421.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1
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INCHIAUX=BPQMGSKTAYIVFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218058
SCANS=6575
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423.582611	15.437998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218059
PEPMASS=448.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12023174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MGPUNPTXLIXELQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218059
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280.008057	29.883011
315.095978	184.907303
448.134552	39.979977
448.147614	187.335983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218060
PEPMASS=482.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218060
SCANS=6577
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115.053474	104.184402
128.061798	64.923248
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141.068924	39.50972
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180.080215	63.697063
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213.050278	77.845978
225.102386	594.327332
229.083679	179.784119
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257.980774	17.048061
258.110413	34814.3125
258.130554	213.238068
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263.114807	52.424942
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291.140656	46.141808
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301.115997	304.125854
356.126587	32.955849
482.205017	6434.279297
482.230713	88.06076
483.235596	91.343826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218061
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218061
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218062
PEPMASS=462.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162886 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
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INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218062
SCANS=6579
60.967487	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218063
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HCKFPALGXKOOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218063
SCANS=6580
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218064
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TICOLUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZJLFOOWTDISDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218064
SCANS=6581
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambrisentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OUJTZYPIHDYQMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218065
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235.095673	52.889942
378.194427	31.637165
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379.208832	55.525326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218066
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
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INCHIAUX=RZDKBAJAXCZIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218066
SCANS=6583
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314.122437	91.086342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218067
PEPMASS=394.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befiradol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)cc1
INCHI=InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3
INCHIAUX=PKZXLMVXBZICTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218067
SCANS=6584
67.044212	167.248611
67.054611	42.619827
68.049614	312.421417
77.038551	2732.686768
78.034462	211.113831
78.048241	100.125763
79.054306	4979.002441
80.04995	369.358734
82.065025	704.507141
91.041252	100.231544
94.065567	2219.93042
95.067574	79.489548
95.078789	50.754795
95.085625	41.277824
96.080666	529.719055
106.065048	23981.15625
106.077324	238.649628
106.869911	26.740829
107.062347	232.110367
107.858971	33.401428
108.081459	1174.931519
108.567368	23.18924
112.032501	219.871582
121.076286	443.140228
123.091736	993.670776
124.075668	1589.164185
128.98996	1404.794556
129.038574	46.28175
130.986832	103.279785
132.081116	146.367706
133.077118	494.385223
135.091629	1046.879395
135.978699	15.62645
137.105774	57.328903
147.000381	257.09436
156.985291	30252.464844
156.998016	993.091003
157.754227	42.372742
157.885864	19.492422
158.094833	65.879356
158.239075	26.793541
158.944809	14.708389
158.982422	4414.562988
160.068192	68.667496
160.1129	82.429306
170.096329	41.888672
173.106323	215.154465
184.108932	70.12056
187.122971	207.817902
197.049561	20.755716
199.12674	186.024185
201.141083	1124.522217
224.063705	1021.763367
238.04277	852.415894
240.039841	76.269928
240.058578	1119.096191
242.056076	137.617737
242.078522	401.236145
250.040817	146.186981
251.075439	17.585302
252.058319	2902.365723
253.057434	113.664474
253.850693	19.368893
254.054977	455.758453
267.070465	122.206345
269.084534	356.9021
279.068787	149.857529
346.151886	57.611645
356.131317	629.601318
357.118561	431.387421
374.143311	10017.327148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218068
PEPMASS=432.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5847783 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(Cl)c(Cl)n1CCCCN1CC=C(c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H22Cl2F3N3/c1-14-26-18(21)19(22)28(14)10-3-2-9-27-11-7-15(8-12-27)16-5-4-6-17(13-16)20(23,24)25/h4-7,13H,2-3,8-12H2,1H3
INCHIAUX=PFILPMPYQRNYAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218068
SCANS=6585
42.034401	224.248978
55.054718	489.495056
56.048855	107.287766
82.065552	40.547253
82.068558	57.60844
84.080864	12365.797852
84.090157	163.113281
84.236687	19.512531
84.608833	12.165438
95.048874	66.719627
98.067986	14.388307
101.059212	61.102543
113.05957	17.652254
280.131012	130.671082
282.145782	470.002686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218069
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82680 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2
INCHI=InChI=1S/C18H19NO3/c1-19(21)18(20)9-7-13-6-8-17-16(10-13)11-14-4-2-3-5-15(14)12-22-17/h2-6,8,10,21H,7,9,11-12H2,1H3
INCHIAUX=YGAOTBPXVDJZCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218069
SCANS=6586
48.04652	39.859627
53.038979	84.665642
81.032898	115.935722
103.054268	46.42218
110.105103	19.27734
115.054131	230.572479
128.062531	156.140427
141.070572	160.38681
148.076569	34.137245
165.070465	195.944992
166.077759	406.181305
178.078506	60.560497
181.102081	543.23175
181.188232	18.776894
190.072144	34.127888
191.086136	112.03054
194.070999	69.223999
209.09639	914.459229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218070
PEPMASS=389.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD0176078 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CC(C)C)C(=O)NCCCC(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C23H30F2N2O/c1-16(2)15-22(26-3)23(28)27-14-4-5-21(17-6-10-19(24)11-7-17)18-8-12-20(25)13-9-18/h6-13,16,21-22,26H,4-5,14-15H2,1-3H3,(H,27,28)
INCHIAUX=QGJKMAIASNMXFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218070
SCANS=6587
28.673822	11.0
42.299892	11.0
43.951096	48.0
43.972965	98.0
44.049168	569.0
45.491852	11.0
47.237095	11.0
50.589031	20.0
58.065819	1185.0
58.072403	50.0
59.289951	12.0
61.619846	11.0
74.429832	11.0
99.779587	11.0
100.112267	2973.0
101.224998	11.0
105.069046	20.0
109.04541	103.0
110.198143	11.0
133.979584	11.0
139.251602	11.0
143.599686	11.0
149.075073	107.0
162.100082	11.0
176.901077	11.0
214.793457	11.0
229.958633	11.0
245.267075	11.0
262.140808	65.0
270.718384	11.0
331.389465	11.0
350.951935	11.0
365.205078	11.0
401.770447	11.0
440.791901	11.0
441.082123	11.0
455.232422	11.0
459.976379	11.0
471.745972	11.0
496.80896	11.0
518.421631	11.0
539.691528	11.0
607.242737	11.0
632.849182	20.0
689.653259	11.0
693.072632	11.0
714.286926	11.0
726.986023	11.0
757.571045	11.0
784.15271	11.0
845.545776	11.0
870.832397	11.0
887.878418	11.0
903.389404	11.0
972.2146	11.0
973.841125	20.0
1026.266113	11.0
1061.399658	11.0
1241.727295	11.0
1271.457397	11.0
1274.887085	11.0
1291.946899	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218071
PEPMASS=525.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bibs 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(cc(NC(=O)NC3CCCCC3)cc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C32H36N4O3/c1-2-3-13-30-35-28-19-18-25(34-32(39)33-24-9-5-4-6-10-24)20-29(28)36(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)31(37)38/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,38)(H2,33,34,39)
INCHIAUX=OLQFKFSAJNUOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218071
SCANS=6588
55.018486	133.432312
77.038559	28.20545
83.085045	149.955414
91.053299	81.025818
98.096565	74.065453
100.111374	112.512863
105.033806	284.829193
128.065109	59.230362
129.069473	92.098419
133.028656	788.772827
140.060852	35.844994
141.069565	154.379257
147.0793	614.757141
151.054611	177.957535
152.061646	1128.598877
155.085159	1148.837891
160.0513	115.825409
160.090256	34.917103
165.069748	1699.612061
166.069763	34.500286
167.085571	732.80481
168.055176	210.629974
173.058136	29.482944
179.061356	44.94738
181.063522	207.872208
182.073608	83.837006
183.080093	879.715088
184.091888	25.39255
186.06781	159.860428
189.125763	95.733597
190.134079	1097.158203
193.064713	695.662964
196.05307	79.842255
199.074265	47.784168
202.134293	471.094177
210.97197	12.219738
211.013702	34.623081
211.050262	15.264445
211.060944	277.176697
211.076019	63211.117188
211.093735	945.558655
211.497314	43.125641
211.5065	66.681259
211.892731	22.297272
211.938522	14.182303
212.034302	19.843897
212.159851	11.737862
212.209351	27.108374
212.230331	14.811265
212.401566	35.815651
212.640518	29.788349
212.928452	18.649023
213.515564	15.937839
216.060074	13.816727
216.113449	14487.264648
217.083984	13.20067
217.724609	28.165808
218.245499	11.286486
228.114105	481.465851
233.140732	232.716476
315.218597	1492.402222
376.029327	13.206001
382.189362	132.342987
383.199585	105.40229
386.084534	18.298233
386.606598	35.049839
400.202667	837.750122
408.171021	766.899597
426.181519	8106.694336
426.253357	65.725502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218072
PEPMASS=492.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vestipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CNCCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3
INCHIAUX=SBBYBXSFWOLDDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218072
SCANS=6589
44.006828	38.496422
44.049904	2756.723145
44.056709	56.59951
56.050522	95.356392
58.029568	662.349243
59.048637	67.252609
71.060585	881.205811
87.055351	64.716225
99.055428	888.768494
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123.060219	298.249695
125.074303	62.337475
133.044205	95.18679
134.051865	215.85112
135.060104	1182.406494
137.076416	583.430481
141.068924	82.140823
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195.129974	289.062347
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221.109116	9260.617188
221.123978	132.233734
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241.04483	1737.137695
305.135376	16.163185
309.130249	59.244678
341.108521	7619.727539
341.128693	85.232506
342.097198	96.479652
342.806488	26.414234
343.177734	44.540276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218073
PEPMASS=460.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TICOLUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C=Cc1c(OCCc2ccccc2)ccc(CSc2c(Cl)cccc2Cl)n1
INCHI=InChI=1S/C23H19Cl2NO3S/c24-18-7-4-8-19(25)23(18)30-15-17-9-11-21(20(26-17)10-12-22(27)28)29-14-13-16-5-2-1-3-6-16/h1-12H,13-15H2,(H,27,28)
INCHIAUX=ZJLFOOWTDISDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218073
SCANS=6590
77.038872	5290.662598
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103.054077	7275.57373
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105.033463	374.970398
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105.070419	206649.9375
105.082245	6428.149902
105.156982	53.483253
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105.367317	473.294189
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105.616852	103.810127
105.684105	25.978411
105.737251	45.663437
105.772026	25.89427
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105.910118	11.694714
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105.946663	34.115417
106.342972	29.389427
106.889626	51.399113
122.060524	91.367836
132.04454	2747.846191
132.054779	98.69471
134.060043	302.911926
160.039886	1762.796509
178.051208	573.154968
237.118088	83.896492
283.12027	708.568176
355.993317	67.040962
462.049866	129.735672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218074
PEPMASS=355.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 18750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CNCC(O)COc2cc3c(cc2)[nH]c(=O)cc3)c1
INCHI=InChI=1S/C20H22N2O4/c1-25-17-4-2-3-14(9-17)11-21-12-16(23)13-26-18-6-7-19-15(10-18)5-8-20(24)22-19/h2-10,16,21,23H,11-13H2,1H3,(H,22,24)
INCHIAUX=SMFUDVJKOUBSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218074
SCANS=6591
29.014599	11.120805
44.049847	162.442963
51.023518	461.926178
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54.508434	46.046989
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120.976906	99.459724
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121.036201	126.18792
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121.403763	37.352352
121.596901	64.580528
121.693146	31.077183
121.708214	53.473156
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174.054703	173.577164
186.055695	350.527191
198.055695	85.758392
200.072021	164.677841
204.065018	96.899323
215.079254	99.053688
282.112671	463.664459
283.117249	199.0
308.127228	560.254944
356.168915	101.922821
866.240723	10.439597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218075
PEPMASS=435.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niperotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2cc3c(cc2)OCO3)o1
INCHI=InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3
INCHIAUX=HXRSXEDVVARPHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218075
SCANS=6592
43.018078	66.827888
50.418804	17.149281
58.065025	148.59996
61.010624	63.61816
62.010052	52.848503
65.039185	37.604221
68.049263	205.005341
77.038834	1107.038452
77.048073	32.425827
79.054268	1187.21936
81.0336	506.780396
81.070206	58.395267
82.065132	194.432083
83.06147	137.429016
84.068329	2307.19873
84.081337	44.85532
88.021645	142.252136
93.032753	30.927309
94.064438	178.757355
95.049179	449.932587
95.074364	154.657166
99.055351	79.824989
100.063133	88.379959
101.029068	166.826843
102.03566	51.148533
103.032326	147.161575
105.033249	676.558655
107.049706	149.964615
108.080688	78.102829
110.060287	74.882446
110.096619	1521.58374
116.040451	925.112549
121.075531	39.873013
122.058823	78.427544
125.005737	1865.844604
125.015266	63.285381
129.523285	34.488529
130.061172	382.868958
132.042694	49.614433
134.060883	129.877335
134.969437	39.50214
134.990219	22.213606
135.000046	13.072116
135.025726	58.893192
135.043854	49361.886719
135.058304	313.839813
135.065262	10.852706
135.720459	29.000755
135.749191	19.719522
135.761536	21.52556
135.847336	34.691479
136.036972	12.89181
136.181442	26.014208
136.259735	18.310076
136.285507	10.16993
136.403748	21.017237
138.035767	46.388069
138.091293	641.003723
139.031128	15.937477
148.07486	32.527214
150.054047	132.201065
150.070816	34.305893
153.036697	117.449715
162.032776	375.649567
163.087204	57.783836
164.052261	64.734138
164.088852	22.134506
166.055313	49.179428
169.062744	66.900887
170.063034	121.786949
178.086243	27.507427
180.049683	29.053284
188.059616	23.96241
189.040421	45.763966
195.072647	124.320724
201.035278	40.282753
202.087738	37.830029
209.075272	373.780579
217.09816	166.961578
218.104874	56.350388
219.117172	36.722626
225.067352	40.529385
227.071701	278.165436
241.098541	43.179924
242.095078	25.018238
244.097839	599.719482
249.07135	61.882191
250.070953	65.709961
250.078384	253.690216
259.043121	342.602997
284.115021	46.821358
286.07605	26.407005
287.07196	95.745651
296.065094	26.924833
296.071869	75.790817
301.101746	315.833588
311.130798	108.479279
311.139374	346.348724
315.082275	35.118755
329.093018	27.892826
343.111908	175.235703
344.105652	51.529781
344.120605	82.657646
345.1073	18.733547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218076
PEPMASS=392.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O
INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218076
SCANS=6593
39.023544	264.477905
41.038834	574.26001
41.042526	52.476513
44.049881	838.954224
55.054859	1089.732056
56.049942	1562.976807
58.065342	767.177185
63.023373	98.636597
69.070221	2667.009033
69.082085	87.113945
70.309349	14.846334
82.06488	116.772118
83.084312	70.083984
84.080688	1406.535156
85.079102	46.305561
91.018028	480.797577
105.033722	975.894226
110.09597	77.612144
112.09771	60.477898
112.11219	26654.867188
112.125671	233.770157
113.272743	15.476957
119.012505	1510.979126
147.007614	22203.619141
147.022873	151.489929
147.800003	14.911701
165.018265	2416.497314
191.033615	850.347046
263.070251	11546.304688
263.102875	18.625809
307.096863	6641.919434
392.188202	516.279053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218077
PEPMASS=386.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218077
SCANS=6594
43.018929	185.522186
99.043587	67.716438
125.097496	57.119595
386.185211	110.076645
506.744232	10.334725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218078
PEPMASS=364.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucindolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
INCHI=InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3
INCHIAUX=FBMYKMYQHCBIGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218078
SCANS=6595
42.664318	50.424736
53.038971	51.093735
55.016838	13.831682
55.054539	2381.790771
56.049664	1083.787354
58.065853	231.345703
68.049049	24.41667
70.065186	648.36377
77.038643	50.303169
79.021111	24.973431
81.055267	24.369898
82.065285	201.28714
91.053474	173.037933
93.056961	157.635483
94.065872	62.103867
96.080299	561.066345
98.097939	70.40406
104.050125	52.824059
105.034515	69.818466
105.071152	90.128372
114.093491	101.583702
117.057404	7781.145508
117.070328	232.956497
117.692719	20.756144
117.972916	10.003026
119.060875	63.86816
120.04422	1217.636597
121.028534	170.7957
129.069443	103.532715
129.873871	12.249312
130.041595	45.744091
130.065216	13998.959961
130.07431	136.216782
130.079025	66.373528
130.173935	32.055534
130.923431	25.225969
131.061508	36.066185
131.077454	58.743404
131.084839	10.746231
132.045273	97.865288
132.081284	92.35865
132.781418	25.40336
143.072983	413.732086
144.080505	1614.581177
145.100555	243.012817
146.060608	41.518997
155.088242	111.31414
156.080139	1644.956665
157.004227	18.653366
157.078384	59.293545
157.088593	7460.980957
157.098679	86.674347
157.103867	42.943905
157.112366	53.619026
158.06015	76.005226
170.09787	124.804558
171.097839	16.541513
172.056931	41.326069
172.098648	54.880737
172.112427	33817.464844
172.127426	284.714264
172.491913	13.945643
172.720749	19.43721
172.959732	13.806502
173.693359	12.462352
173.718231	26.333963
173.805588	17.978516
175.086884	155.865784
193.096558	1469.089478
193.104996	94.513046
215.12114	60.189026
233.128128	3162.02002
233.16655	24.513588
365.194153	38.44302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218079
PEPMASS=387.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telomerase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(CN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H23FN2O4/c1-28-20(15-4-8-19(9-5-15)24(26)27)14-23-12-10-17(11-13-23)21(25)16-2-6-18(22)7-3-16/h2-9,17,20H,10-14H2,1H3
INCHIAUX=FDXXXOGKSMENLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218079
SCANS=6596
42.033306	144.470764
55.018032	780.203735
55.055099	119.199097
56.048676	64.790253
67.054718	197.528244
68.049431	118.160545
69.069923	170.644394
70.064751	128.85939
75.02269	114.581749
77.038345	28.005861
78.047249	126.088844
80.049286	120.702065
82.065765	605.492554
84.080894	32.57262
90.047089	266.188232
91.054352	966.782776
94.065331	161.478287
95.029022	1420.391113
96.081001	512.421936
102.046768	88.077263
103.054482	456.965912
103.061127	14.193505
104.062035	806.238525
104.067719	63.437973
105.076759	32.421257
106.042061	78.758835
107.048805	88.939735
108.081146	84.414452
109.045128	1896.085449
109.056549	65.047729
109.088615	127.916992
113.039169	145.195755
115.053818	439.458923
117.069656	252.31424
118.064964	464.371613
118.074585	100.236359
119.048492	217.472961
120.05603	351.546722
121.044594	234.247131
123.023849	17530.212891
123.035416	530.165955
123.061424	100.074059
123.622383	14.671689
127.055313	99.205505
128.062057	99.239479
129.058517	195.801117
129.070465	146.796387
130.065186	680.921875
132.081085	1054.51001
133.043762	230.36937
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134.05278	235.428268
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134.07225	446.879791
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136.037552	112.657623
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143.073105	136.889694
143.089172	75.29512
144.080551	268.789459
146.053268	207.282288
146.05983	306.829895
148.073532	53.993313
149.040558	54.081184
149.075439	92.373871
150.053726	130.076859
155.058334	100.271179
156.07933	70.672653
156.083588	45.465675
157.088608	229.519501
158.095444	461.682892
160.072006	73.736481
161.077042	406.337189
163.056427	457.641052
163.091583	522.743408
165.0737	160.526703
173.052261	46.925365
173.07634	140.430191
174.091751	106.566864
175.048843	65.391243
175.094894	22.49262
177.065582	32.878887
177.070435	1062.066406
180.06604	166.376755
181.088715	288.337891
186.07225	126.447548
186.123352	39.559032
186.127869	1072.732666
187.087479	187.017059
190.103516	81.978798
191.086975	2105.040039
191.098312	77.818123
203.109085	218.656403
206.097916	223.990936
213.106064	60.50032
215.119095	36.070061
218.099426	49.704178
219.10025	21.948845
220.113235	2420.716797
221.097687	35.521492
227.081207	299.529144
232.11557	21.774948
248.099319	49.439369
253.122055	57.520504
259.107422	75.801865
263.118164	70.968391
280.150024	21.421135
290.137848	83.173134
291.140747	101.3237
292.146301	203.878448
308.144531	880.99585
308.15625	19.586933
309.151855	3838.442383
312.102081	54.957584
324.138702	207.538025
337.122162	38.229958
337.13446	1745.478516
338.141907	3543.552246
338.164825	65.211769
339.139557	240.238617
353.128937	348.992065
353.136658	23.612766
355.125275	105.98793
355.145325	23629.175781
355.162354	101.464607
355.322449	39.237217
357.147552	19.863201
369.162994	279.986176
370.162598	30.553116
385.156403	71.302376
387.156281	80.653252
387.172302	3145.298584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218080
PEPMASS=421.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vismodegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1cc(Cl)c(C(=O)Nc2cc(-c3ccccn3)c(Cl)cc2)cc1
INCHI=InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
INCHIAUX=BPQMGSKTAYIVFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218080
SCANS=6597
78.034523	126.88401
104.022743	12.963566
110.998817	358.331268
126.994392	83.996109
137.986435	556.359009
138.994583	6629.086426
139.006439	169.645645
140.301788	14.506621
140.991348	894.048645
154.985123	45.15271
154.989822	793.979248
156.9879	83.539841
156.993759	29.863976
169.077301	49.074677
170.057419	34.691074
177.03688	27.780779
188.025696	95.775681
190.026154	44.257748
204.04599	173.426636
205.023193	29.829105
206.036392	124.70591
216.971802	494.294952
231.034027	110.911835
313.030792	73.470566
342.031982	2025.014404
343.048676	18.694571
344.022797	64.020782
385.04248	131.257782
403.008179	136.349762
420.981018	19.029089
421.0177	9674.12793
421.040741	218.17392
421.053223	12.345046
423.01474	3266.252686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218081
PEPMASS=448.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12023174 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN=C(NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2)s1)N1CC(CC)C=N1
INCHI=InChI=1S/C20H25N5O3S2/c1-3-15-12-23-25(14-15)20(21-4-2)24-30(27,28)18-11-10-17(29-18)13-22-19(26)16-8-6-5-7-9-16/h5-12,15H,3-4,13-14H2,1-2H3,(H,21,24)(H,22,26)
INCHIAUX=MGPUNPTXLIXELQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218081
SCANS=6598
41.038708	12.188368
43.017952	13.687334
43.054012	38.704666
44.049171	49.70668
55.029339	381.807617
55.054642	157.446259
69.044914	171.871567
69.069557	38.688877
70.065323	642.934143
72.080589	303.834564
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81.070213	13.651346
82.064568	232.484344
83.059235	27.119938
88.981033	64.748306
90.08905	19.760098
93.069931	17.545877
97.07576	565.236877
99.09153	6637.816895
99.104118	47.020638
99.964249	21.625227
100.088829	100.575348
101.043068	19.044455
105.033386	4445.140137
105.04232	193.487686
105.646378	13.755416
113.05986	13.47721
124.086884	1236.610352
125.107231	20.739191
137.015839	79.156525
140.054565	28.850096
143.027603	17.186668
152.118408	1620.5354
152.127502	40.293308
152.133301	51.794987
153.118195	101.629814
165.047455	82.373665
185.884933	11.905526
213.081757	235.541672
215.097107	69.027069
216.049164	24.186928
229.010071	49.794075
231.091415	80.769539
232.041306	681.575684
232.045486	29.400415
263.132477	1576.214844
263.146759	49.491081
315.092072	214.080032
337.169495	19.598368
448.14798	117.720016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218082
PEPMASS=381.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U0126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(=C(N)Sc1ccccc1N)C(C#N)=C(N)Sc1ccccc1N
INCHI=InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2
INCHIAUX=DVEXZJFMOKTQEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218082
SCANS=6599
25.732454	11.0
51.171589	11.0
57.527912	11.0
69.574135	11.0
76.608101	20.0
80.049561	374.0
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87.141853	11.0
93.05732	779.0
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109.009331	54.0
124.021698	1263.820435
125.795052	45.0
126.038139	589.0
133.052063	310.0
137.005173	87.0
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151.033615	91.0
156.808838	11.0
203.331039	11.0
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233.228333	11.0
235.102951	11.0
256.058289	88.0
258.082916	119.0
271.011292	328.0
272.810425	11.0
292.731598	11.0
307.444305	20.0
311.611206	11.0
343.017731	11.0
356.374786	11.0
410.951843	12.0
420.945587	11.0
438.368317	20.0
558.044861	11.0
769.009094	20.0
836.109375	11.0
894.705505	11.0
933.163208	20.0
964.375366	11.0
972.508423	11.0
985.560791	11.0
1053.69751	11.0
1071.637451	11.0
1154.433838	11.0
1295.019775	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218083
PEPMASS=482.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218083
SCANS=6600
39.022633	49.569206
41.038708	67.509628
42.034416	39.43259
44.050251	448.758179
55.054356	785.682312
67.054573	84.28421
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68.99527	94.967125
69.069847	278.401093
70.064789	54.839287
82.064911	518.233643
83.029289	289.581604
89.036263	57.698975
91.054825	61.881798
109.045021	2010.913696
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117.06926	95.44873
123.061378	84.794838
125.071503	11.785737
132.050461	44.012402
147.05632	172.896866
163.092255	47.282417
165.070389	129.472778
166.07695	83.911369
167.070877	63.57729
172.11171	29.388363
174.955887	55.822239
175.036697	28222.130859
175.04509	72.594788
175.052475	239.28447
176.222809	17.281965
176.245224	13.956756
176.473099	17.820509
176.966614	18.648205
177.535385	13.236066
180.081528	91.56057
181.084656	32.470741
182.096329	832.284363
183.095932	33.88718
190.048019	63.207802
190.069626	41.437824
195.095123	17.220749
201.052841	124.715935
204.064407	510.362579
208.075485	1096.976807
215.066833	102.360893
216.06427	40.058167
223.08812	76.07814
225.102966	865.14917
229.082474	245.502472
231.082199	19.345072
256.093414	451.84967
258.084045	38.457062
258.091522	36.202171
258.109924	41369.996094
258.129272	269.427338
258.577393	36.921162
258.587128	55.746948
258.746918	31.827478
259.127258	53.546368
259.193115	13.890997
259.291443	35.351509
259.587952	14.143435
259.78125	10.301101
260.297913	19.112774
263.119446	154.387466
291.144165	118.641693
291.15097	431.763763
301.116028	255.819382
482.204803	8066.304199
482.233032	130.017166
482.252594	19.027935
483.24884	37.077206
483.841736	13.399446
484.239563	12.426482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218084
PEPMASS=462.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162886 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O4/c1-17-2-4-18(5-3-17)6-9-23(29)26-15-20-16-28(24(30)32-20)19-7-8-22(21(25)14-19)27-10-12-31-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218084
SCANS=6601
250.121689	10.369641
418.193176	38.040855
462.180328	169.624817
462.195709	19.128881
462.210052	15.562893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218085
PEPMASS=440.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O4/c1-17-2-4-18(5-3-17)6-9-23(29)26-15-20-16-28(24(30)32-20)19-7-8-22(21(25)14-19)27-10-12-31-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=RDMAIWUBAYRHIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218085
SCANS=6602
22.991907	29.169613
32.761703	31.656597
43.018982	43.406742
44.049026	80.736557
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56.040352	29.556923
56.049706	81.019455
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65.038368	76.394394
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86.061317	46.414375
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105.070656	111.769119
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111.048439	56.323959
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115.054359	2125.319336
115.066666	35.051826
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116.062706	30.900112
117.058205	46.163422
117.069885	8627.228516
117.080917	85.396431
119.088226	61.473858
123.044022	76.164848
123.062256	25.028442
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124.055809	128.162506
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129.070206	179.609146
130.063614	62.180954
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134.041321	55.339996
134.093597	37.984608
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142.065033	73.854149
143.06015	55.305214
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144.080734	84.353088
145.045776	52.164036
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147.090546	32.846275
148.055908	1456.820923
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150.070282	167.821777
151.066452	511.643463
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159.107162	62.7411
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162.091217	301.444763
163.078156	78.000427
165.082199	296.845795
167.098419	24.843519
168.071381	66.731697
169.075882	288.527222
171.092667	73.87532
172.056946	62.707363
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174.05983	212.675644
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176.074005	172.512238
177.091125	78.381523
180.080444	33.493378
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182.09346	41.293648
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186.09288	210.349991
187.067413	80.666397
187.093613	24.194176
189.083008	338.894135
189.092682	82.752914
191.095657	267.063873
191.101517	64.473541
193.083328	30.280241
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197.109085	116.48983
205.116043	34.497673
207.093719	59.165363
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215.119354	339.986115
217.119049	68.744057
218.118546	51.650112
221.107025	26.679604
222.114044	66.900169
223.123749	28.059814
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252.151337	30.753622
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253.144379	24.849751
278.125519	27.688967
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294.124786	24.869244
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297.114563	26.193094
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297.144104	46.497986
322.118927	152.879059
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395.19928	39.358864
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440.181732	33.347664
440.196533	405.956421
440.208008	64.649979
441.207397	97.174057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218086
PEPMASS=379.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambrisentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O
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INCHIAUX=OUJTZYPIHDYQMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218086
SCANS=6603
24.975647	97.0
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327.356171	136.0
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330.146912	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218087
PEPMASS=497.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMCINAFIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2ccccc2)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
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INCHIAUX=HCKFPALGXKOOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218087
SCANS=6604
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225.127441	2967.058594
227.144516	307.317688
229.103241	109.671799
231.103302	96.41996
233.095154	192.949097
233.131866	179.75351
235.111816	875.106018
235.145493	188.974548
237.127106	1463.010498
239.141968	1039.175293
241.121582	383.115326
241.128815	120.14122
241.156693	115.441643
242.108398	116.325523
245.094116	110.939049
245.132172	210.516418
247.073364	110.961823
247.110367	182.501007
249.128067	508.658417
251.100739	136.363693
251.142975	1131.91394
253.121735	1127.059692
253.158539	1556.849609
259.109406	220.054337
261.124664	924.914429
263.142578	2673.041016
265.118774	282.419922
265.161255	696.504578
267.139679	322.689209
273.128326	179.60817
275.144562	1206.322632
277.123352	264.086151
279.137665	910.596802
281.15274	1200.052124
291.138153	529.994751
293.15274	1473.590454
297.146301	245.785675
303.138885	840.2453
309.151245	266.920624
311.164124	782.43335
321.149078	1069.031372
339.158203	2108.943359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218088
PEPMASS=353.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O
INCHI=InChI=1S/C17H31O4P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)22(19,20)21/h8,10,12,17-18H,5-7,9,11,13H2,1-4H3,(H2,19,20,21)
INCHIAUX=DGYHDUBEKYZCRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218088
SCANS=6605
32.447151	11.0
38.858959	11.0
43.018982	85.0
55.05349	150.0
55.063976	82.0
81.070213	115.0
83.083572	62.0
99.043587	121.0
106.0728	84.0
107.084564	123.0
137.098068	202.0
190.540359	11.0
220.465256	20.0
316.264069	11.0
356.042786	11.0
468.300079	11.0
472.756256	11.0
487.152313	11.0
516.649353	11.0
540.552979	11.0
545.985596	11.0
547.307556	11.0
677.155212	11.0
688.334045	11.0
716.959106	11.0
733.249939	11.0
768.608459	11.0
812.266602	11.0
1172.541382	11.0
1176.265991	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218089
PEPMASS=331.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1-Hydroxy-(E,E)-5,9,13-trimethyl-4,8,12-tetradecatrienyl]phosphonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCCC(O)P(=O)(O)O
INCHI=InChI=1S/C17H31O4P/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)22(19,20)21/h8,10,12,17-18H,5-7,9,11,13H2,1-4H3,(H2,19,20,21)
INCHIAUX=DGYHDUBEKYZCRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218089
SCANS=6606
55.054916	158.497482
67.054604	161.589828
69.07019	180.580521
77.038513	84.032211
79.055763	46.894062
81.070091	716.94043
93.069679	347.017853
95.085136	363.995728
107.086189	114.60128
109.101265	535.726624
123.115135	85.147461
147.117889	81.200424
149.131195	224.873306
175.149582	87.81102
571.857239	10.536864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218090
PEPMASS=467.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=staurosporine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31
INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)
INCHIAUX=HKSZLNNOFSGOKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218090
SCANS=6607
30.069279	27.521547
42.033424	19.82189
43.018391	363.023712
56.049713	375.102295
56.054932	53.906673
58.028778	315.951263
58.065132	178.08168
71.049438	114.923828
72.044434	260.92099
73.009377	13.682036
73.052223	7307.129883
86.05986	154.278305
87.067993	682.720032
88.075653	35778.53125
88.08699	300.704041
88.136368	45.005276
88.346169	32.199928
88.352074	23.00959
88.422951	12.592762
88.525185	25.693354
88.62056	14.687828
88.657768	52.668842
88.947609	12.291169
89.072281	123.759476
89.169952	16.830168
115.062057	223.496017
115.074593	65.192955
130.086182	5234.732422
295.123199	4648.835938
295.133698	105.164459
309.094879	24.312902
309.103912	125.105537
337.945892	14.380035
338.128906	12211.773438
338.153137	40.670078
339.148743	297.79718
340.032593	16.014832
379.161011	31.649645
382.157227	14.971899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218091
PEPMASS=498.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNA6OE48DO [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1
INCHI=InChI=1S/C30H40ClNO3/c1-4-32(5-2)16-17-35-20-8-6-19(7-9-20)24-18-30(3)25(13-15-27(30)34)23-11-10-22-21(28(23)24)12-14-26(33)29(22)31/h6-9,12,14,23-25,27-28,33-34H,4-5,10-11,13,15-18H2,1-3H3
INCHIAUX=JNKQAHJZAUFSLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218091
SCANS=6608
42.033424	158.199524
44.049931	2680.03125
44.055027	69.83947
58.065434	7218.332031
58.075237	52.832783
59.062416	94.758339
69.070221	77.753555
70.065498	257.246429
72.080971	9186.323242
73.088249	1013.593689
79.054482	157.407898
81.070587	164.206909
84.743759	31.245058
86.096832	537.606934
91.054939	106.826347
93.069916	161.037415
95.085342	276.88028
97.064651	187.785843
98.095879	96.975922
100.112068	26766.322266
100.121399	112.764977
100.125412	76.687828
100.191429	19.959644
100.90332	16.085073
101.109207	85.040817
101.24025	18.263809
103.054108	100.440987
107.0494	237.636429
107.08625	210.761658
109.100952	59.156712
111.079575	51.787697
121.065239	72.216049
131.048615	77.433098
132.057343	67.994919
133.064041	292.720581
141.010086	79.439003
146.072861	75.830009
167.025726	762.998718
170.071152	68.451836
181.039169	26.344524
191.025009	276.523315
193.025467	87.286827
193.04129	420.005432
194.155182	88.09494
195.035568	120.39048
207.059174	54.951157
231.056763	56.647179
287.12085	430.825623
305.130737	77.262352
498.276978	25309.892578
498.302399	184.165344
498.64032	23.034258
499.098999	12.24925
499.97049	37.373268
500.504547	24.600538
500.750336	16.946917
501.039062	42.174736
501.115051	21.266668
501.180786	37.930336
501.420563	16.26075
502.042572	10.960012
908.616638	13.102448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218093
PEPMASS=449.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gepotidacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2
INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2
INCHIAUX=PZFAZQUREQIODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218093
SCANS=6610
41.039913	93.519096
55.054817	589.01001
56.049294	118.260292
65.038437	531.370667
70.065086	94.809349
77.038826	492.491211
79.055573	235.373535
80.049431	640.003723
81.069786	142.284225
91.054276	390.733887
92.049866	849.481995
93.069626	502.299133
95.085899	201.991653
96.079597	310.905914
98.096085	462.555939
103.052979	259.817596
105.045059	86.048882
105.070717	215.358948
120.044174	1714.950928
120.08049	331.767944
121.062531	187.387772
122.096748	1909.264282
123.102097	45.642643
138.054703	423.354675
146.072754	77.739204
148.075287	24076.599609
148.085938	89.930603
148.789444	49.631737
149.133362	24.058435
164.043945	121.007751
165.103485	213.245041
172.049591	185.203186
174.065231	385.129517
177.104172	135.06517
200.045242	130.550018
202.060806	4441.703125
217.135635	79.503532
231.088638	413.338226
283.129852	186.655792
285.134277	2186.688477
349.13504	98.950066
449.229828	2784.897949
450.257233	51.77055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218094
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218094
SCANS=6611
55.017853	163.264816
55.028416	109.864639
57.03373	337.215271
77.038948	2589.441162
77.047592	28.483236
79.054237	5068.763184
85.028343	61.982651
90.047676	809.244568
91.054321	2912.804199
93.069687	505.527435
94.041603	461.881561
96.059303	151.211273
103.05442	4913.092773
103.066887	96.867729
105.069908	6299.237305
105.078819	34.295635
106.119003	13.426806
107.04882	4688.675781
107.086754	150.07428
109.064369	322.357941
118.041191	2037.106323
118.049828	141.260498
119.048996	2974.916748
121.064384	4488.46875
121.079544	94.99369
122.035896	147.458969
122.072685	908.595276
131.048737	645.991028
133.064758	3878.139893
134.072647	6835.784668
134.088821	61.414303
135.043762	5515.366699
135.055405	112.596321
137.057693	197.212646
149.05928	698.324585
150.067261	15304.734375
150.080551	89.751373
165.091309	30528.423828
165.105499	159.931854
174.067551	141.196274
189.092758	37.336937
191.091888	25.909212
252.116058	66.975853
283.136353	143.509552
300.162781	306.679626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218095
PEPMASS=340.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denopamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218095
SCANS=6612
320.552734	11.0
417.415436	11.0
561.842529	11.0
875.277039	11.0
973.927795	11.0
996.565369	11.0
1069.384766	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218096
PEPMASS=378.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0575 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1
INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)
INCHIAUX=BAZRWWGASYWYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218096
SCANS=6613
26.775993	110.0
29.445766	91.0
38.004818	125.0
38.014851	217.0
39.025173	276.769562
41.038906	2004.0
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41.314579	42.0
49.928432	66.0
55.019333	128.0
55.663109	94.0
56.048115	129.0
63.853577	119.0
67.055054	276.0
68.049927	232.0
69.033669	10642.0
69.043907	175.0
69.534378	48.0
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69.656227	32.0
70.103935	45.0
70.788094	23.0
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81.068253	125.0
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84.080193	518.0
91.05336	33.0
97.323303	121.0
103.056053	97.0
123.960121	71.0
126.033867	99.0
131.060562	98.0
133.064819	163.0
148.076614	203.0
152.105698	90.0
158.059494	262.0
158.071732	213.0
162.837601	78.0
185.082535	483.424011
196.08728	100.0
197.095291	136.0
199.072021	114.0
199.098618	117.0
201.112976	170.0
210.971725	62.0
212.103806	167.0
212.113892	24.0
212.972549	90.0
213.11348	523.0
215.093353	64.0
236.968872	67.0
237.123627	63.0
237.985413	72.0
238.992157	908.0
239.640701	31.0
240.992081	395.194733
243.002777	51.0
247.980957	89.0
250.000778	96.0
250.008224	79.0
265.010223	189.0
267.004791	303.0
269.138672	452.0
272.380829	40.0
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281.141449	116.0
282.146942	763.0
289.997955	124.0
291.022247	157.0
291.905396	46.0
292.044952	28.0
293.027802	260.0
293.039551	8803.0
293.06308	44.0
293.700653	55.0
294.034485	784.069214
295.012939	74.0
295.037994	4599.605469
295.056091	85.0
295.064178	55.0
299.173767	102.0
305.160919	75.0
307.015686	262.0
310.066895	70.0
311.55658	23.0
318.054962	105.0
326.022705	100.0
336.084229	18.0
343.048859	206.0
343.059174	125.0
345.052673	595.0
345.337799	41.0
360.538452	74.0
361.065674	7317.0
361.08429	211.06572
361.095398	77.810104
361.167969	77.0
361.32019	24.0
361.559082	26.0
362.204437	31.0
362.2164	59.0
362.335968	27.0
362.5961	36.0
363.063934	3041.575928
363.140625	33.0
363.365112	26.0
363.610657	55.0
364.24585	51.0
364.45871	27.0
364.953613	24.0
366.846313	24.0
378.091553	79.0
380.088409	48.0
494.808929	71.0
515.917969	33.0
623.727234	105.0
1217.031982	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218097
PEPMASS=369.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-690514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1
INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)
INCHIAUX=CSGQVNMSRKWUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218097
SCANS=6614
51.017162	54.874996
77.037903	100.698601
81.045052	140.462875
93.044518	173.816971
100.07502	150.049271
105.043633	252.922256
107.048767	101.188927
117.101593	105.630775
118.065536	167.602188
119.048141	117.120598
119.06237	81.375526
141.054184	82.969307
149.069611	162.44339
155.072433	111.487862
156.067978	74.99218
157.077469	164.917557
159.064606	77.831123
161.071198	402.367554
168.068222	1012.561035
183.080276	857.835571
184.064163	287.829834
184.07547	147.362701
194.073502	108.588249
195.054321	129.705368
195.062836	111.458237
196.062851	938.767273
209.082382	1798.16394
210.067032	228.42215
211.073181	1122.940063
213.084869	87.308151
221.085083	641.352966
223.060608	97.573219
226.09845	371.338135
237.077866	670.821655
238.084442	3463.538086
251.09317	92.370132
253.084381	124.363297
253.108383	46584.894531
253.12764	386.28006
253.280975	41.537212
253.957336	11.86586
254.083527	36.190907
254.098877	172.757904
254.288864	24.260141
254.307861	22.98177
254.406815	40.361843
254.745224	29.980362
254.768921	12.976322
255.22435	24.815372
366.521515	10.200167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218099
PEPMASS=345.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)
INCHIAUX=SKQDKFOTIPJUSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218099
SCANS=6616
40.017006	36.556358
42.035065	386.501617
43.054691	75.811562
44.014168	161.943787
44.049839	518.435242
51.023304	109.750046
54.034744	128.563202
55.017723	104.276688
55.054321	193.686417
56.00164	25.936876
56.043491	73.365143
56.049614	8391.404297
56.05587	96.07029
57.033737	152.525955
57.057629	748.934509
65.038704	581.598877
67.039894	102.284241
68.049652	1203.974365
70.065262	357.096588
72.080566	156.079056
74.059891	289.269836
77.038712	1806.156128
77.046135	107.78463
79.053986	311.802368
80.049728	271.887878
81.069267	167.57579
82.065521	1409.369873
84.080841	683.954346
91.054153	11624.813477
91.063728	143.253769
91.071281	115.52578
91.197876	11.808166
93.033272	151.556168
93.069847	2292.76001
95.049362	2321.668701
95.905312	32.457455
100.075729	3870.308838
100.081596	99.299622
102.090172	106.12735
103.017815	1185.25354
103.053978	539.242981
105.044205	25.313559
105.069687	649.322754
107.050262	336.483978
108.044777	165.57692
108.080276	83.576538
109.066002	339.001404
111.044106	56.673676
112.662682	15.542822
115.053726	143.968933
117.069389	821.942627
119.048798	416.944061
119.060257	274.108368
119.085594	3271.301025
119.091522	140.777649
120.04467	479.556915
121.028061	6957.003418
121.06498	2298.66748
122.059685	125.721558
128.061493	149.467453
131.048813	68.334862
132.056625	272.871399
132.080215	72.582596
133.064987	331.68277
135.068466	106.361153
136.075623	751.149475
138.054596	6311.119629
138.063004	135.117676
147.043549	385.324371
147.080521	2881.90332
148.073685	70.46711
150.054977	71.375443
150.090836	718.740906
159.079788	58.132805
164.070343	473.534973
176.070786	967.320312
176.108658	90.831329
190.122025	106.988983
193.097153	4420.475098
193.112289	68.73159
202.086716	107.157074
207.111725	99.111786
208.133011	4419.108398
208.150925	63.830997
219.112976	2872.59375
221.128693	336.458954
237.123795	1293.735718
237.134613	67.111221
345.180786	833.996216
346.171692	85.34729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218100
PEPMASS=422.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Otenzepad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2
INCHI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
INCHIAUX=UBRKDAVQCKZSPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218100
SCANS=6617
39.023792	71.948364
41.039898	55.519279
42.034634	166.117996
44.049934	120.421928
52.410946	42.336411
53.03886	105.495216
54.033348	46.052982
55.05439	3150.563477
56.050198	316.235687
58.065186	326.166962
60.080006	42.157631
65.038658	66.515472
67.054161	1249.730835
67.058952	63.452934
68.049301	731.68335
69.069923	250.754013
70.065231	204.349792
72.080444	73.568321
77.038452	163.5112
79.054504	514.199707
80.049202	51.114243
81.051865	20.498537
81.069901	2859.741455
81.077011	51.366402
82.065201	1040.428101
83.085724	2676.758301
83.090897	29.188181
83.094833	74.52652
84.044502	223.565247
86.096527	1623.620728
91.054504	148.272415
93.044014	39.893272
93.069321	242.86496
94.065063	56.254253
95.071976	193.80101
96.081696	444.966187
97.052338	90.972931
98.096519	3407.822998
98.10643	33.943996
98.112633	31.180304
100.111832	667.471436
108.080513	206.417206
110.059921	245.349899
110.069138	21.075153
110.096535	14540.083008
110.107819	152.281464
110.112823	34.339733
110.163406	11.874249
111.170036	15.86106
112.076248	137.308411
112.112267	1245.729004
120.081001	89.475609
122.096886	206.815582
124.075325	234.568375
126.090813	1618.131104
126.129745	45.604839
138.091309	10936.407227
138.100082	198.177658
138.108612	22.316504
139.11142	15.262169
139.119431	46.389919
140.048447	10.32978
140.102692	252.228821
140.108994	36.68919
142.062683	40.449471
152.142776	55.901566
154.157471	72.308289
182.144745	34.492176
183.055786	44.032784
183.184982	465.05542
196.062668	209.016785
196.084137	43.718655
196.088776	380.663788
206.070084	42.048149
210.066437	64.108597
210.07283	50.506683
211.073151	49.810612
211.178345	16.714003
212.082565	655.384155
222.068527	10.50999
224.081329	1538.230225
236.074005	72.333038
236.082123	355.196014
238.062576	68.125877
252.076767	3547.336182
252.094727	27.80409
295.117737	119.826721
319.156372	431.197968
319.19165	39.057106
320.147949	38.498779
320.165741	38.856434
321.17218	297.27536
331.154602	124.590271
349.166107	8584.681641
349.177338	61.700142
349.190033	76.850548
350.189331	27.519018
350.434937	12.018556
350.455505	10.148665
351.164948	38.59853
422.255188	560.091736
423.254181	59.214252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218101
PEPMASS=472.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218101
SCANS=6618
250.045471	124.0
284.117188	11.0
317.058594	78.0
441.472015	20.0
471.739685	11.0
514.474182	11.0
610.706604	11.0
815.518616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218102
PEPMASS=494.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218102
SCANS=6619
112.021774	77.117554
134.003464	162.173111
139.006012	420.371063
153.994186	553.509766
156.009018	71.169846
181.970016	62.547211
195.021118	136.794815
199.981049	105.588875
208.979034	304.672302
238.9935	41.393105
250.018158	54.237846
294.00647	85.074944
306.031738	82.235542
378.018829	144.172913
409.993713	109.004364
437.002014	48.337868
494.040649	32.951984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218103
PEPMASS=457.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=217645-70-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1
INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218103
SCANS=6620
109.043999	142.305618
185.034454	32.469059
440.117615	208.169296
442.110199	36.048161
457.142975	385.975128
459.137878	131.620819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218104
PEPMASS=435.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=217645-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1
INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218104
SCANS=6621
44.050713	79.225151
56.050652	200.247696
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68.049675	102.722244
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70.072075	27.847141
71.060562	61.615288
71.072647	267.267578
81.057137	19.906023
82.060768	69.527649
82.065392	167.270142
83.029243	656.920898
83.073372	190.559677
84.080246	303.302551
85.051193	28.009541
85.076271	197.939972
85.088326	23.66979
86.060493	62.284286
93.057053	97.142593
97.07663	210.538284
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101.106995	780.49585
101.131592	72.199615
108.988266	85.490509
109.000145	19.863607
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109.025414	115.837669
109.04467	78332.78125
109.057793	829.704407
109.187904	47.404865
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109.716652	31.819185
109.72834	34.069359
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122.040604	55.653244
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124.054703	99.095924
124.062035	46.144272
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142.005035	257.306335
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143.115387	40.81398
144.003601	72.604195
148.040298	60.866997
150.07106	815.378052
151.078781	1203.383423
152.089096	209.263809
156.021744	144.693405
158.020325	62.81073
164.086716	179.175949
165.094925	250.552734
166.005508	113.527
166.103149	198.467499
178.103561	131.325836
183.031052	104.785057
184.016449	560.372009
184.036011	53.578983
186.012527	183.83165
192.119156	79.761497
193.113464	82.472542
207.126099	92.755493
209.047928	125.46344
209.144608	1713.848389
223.063034	244.230835
235.123337	16.826536
249.071594	60.236008
249.079437	218.142715
251.04628	52.723606
264.088013	63.776173
265.091949	102.476501
265.098206	26.135447
266.1073	60.370663
267.09552	34.436588
308.07959	229.054428
309.084015	78.796349
310.077667	37.625702
331.099304	24.963299
361.075439	49.205055
374.142883	2008.155518
375.084167	59.528648
418.133392	2158.48291
419.129059	68.756332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218105
PEPMASS=444.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumeridone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)
INCHIAUX=CNBMQDMRPDUMDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218105
SCANS=6622
41.039051	122.10434
55.054188	234.585831
67.054153	98.95829
70.06398	51.498394
78.034508	77.809914
84.081238	721.356812
98.098221	740.982666
124.041252	59.568573
124.111763	205.034225
132.043732	171.907867
137.050888	5097.940918
148.086884	1210.007446
151.064178	95.406433
152.037262	370.71756
165.04541	23252.271484
165.061951	143.166931
174.064758	395.933716
181.073822	156.943985
193.077042	25093.570312
193.09317	163.170074
193.962418	17.554888
207.031021	122.834328
209.070786	28.706615
214.835449	25.107929
235.064163	391.739868
252.077515	2619.094727
252.089447	1146.698486
274.132843	251.292694
276.151245	469.876923
444.159882	7222.680664
444.195312	40.204578
445.15976	431.789764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218107
PEPMASS=466.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-261991 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1
INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33)
INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218107
SCANS=6624
288.097778	21.587755
421.13913	353.039124
466.140991	733.92511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218108
PEPMASS=444.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-261991 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1
INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33)
INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218108
SCANS=6625
27.198629	11.0
72.043671	93.0
126.189079	84.0
132.045349	180.0
133.063965	84.0
137.051605	371.0
147.078751	114.0
150.06131	62.0
152.037903	94.0
165.045197	2544.892334
165.16066	40.0
174.071304	186.0
193.077759	2083.373291
193.103256	41.0
193.40892	11.0
194.073502	192.0
207.032303	94.0
224.083542	103.0
252.078568	610.0
252.088623	182.0
276.152313	163.0
292.120087	99.0
417.980377	11.0
444.156372	488.690857
452.883606	12.0
507.239594	11.0
539.100342	11.0
555.901855	11.0
953.04303	12.0
1030.666504	11.0
1036.058594	11.0
1191.687134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218109
PEPMASS=482.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1441123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1
INCHI=InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)
INCHIAUX=VCBIBVVLZLAVMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218109
SCANS=6626
55.054722	83.532883
70.065804	36.330303
70.071808	20.727932
92.049698	42.726799
94.065125	68.406075
107.061256	95.721428
118.064873	64.299355
119.059715	283.402496
119.064369	125.14328
121.075859	447.872192
131.071442	50.756065
132.043945	314.234131
134.05864	40.062725
135.05545	162.165695
135.066284	76.186897
146.097137	73.555756
147.054993	1125.483643
147.066254	275.018311
147.074127	82.566841
159.065735	58.217449
160.110733	93.605324
161.106888	222.592102
163.122726	2217.256104
186.093414	37.166935
187.088989	32.440197
187.096756	91.002533
189.102539	1023.991943
294.171265	983.445801
320.045441	16.264616
320.151062	4886.844727
320.162537	52.884766
320.169983	55.873669
482.263336	82.759613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218110
PEPMASS=417.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218110
SCANS=6627
41.038437	23.346275
42.034367	691.407776
55.054405	3456.643066
56.049583	5361.377441
57.069817	62.559765
67.04126	55.525261
67.054718	482.152344
77.038994	478.127441
82.066246	385.942322
83.796455	16.957258
84.080872	11628.875977
84.091667	90.608063
85.077591	88.412415
93.056465	297.33075
94.065041	3423.332275
94.071571	178.154205
106.065445	60.800945
121.911354	93.483498
122.045807	59.001774
122.059807	44355.261719
122.072319	337.351318
122.379166	55.555813
122.386116	38.94875
122.836548	17.180353
122.843025	28.352264
123.157082	14.22366
123.391602	26.799719
136.075562	73.318443
136.96991	13.471579
136.997803	28.983614
137.046509	26.145174
137.083435	44949.664062
137.097427	304.630219
137.423691	11.905262
139.141922	13.062625
147.043533	119.934685
148.039749	170.537598
216.044067	14.440692
217.108887	615.036804
219.009598	92.276413
239.09462	36.822456
244.045547	35.695919
262.053345	169.713577
270.110352	80.022308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218111
PEPMASS=446.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-932481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1
INCHI=InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)
INCHIAUX=NDVMOVOEROCRIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218111
SCANS=6628
42.034073	74.067505
54.033974	86.209297
59.060505	82.956947
67.055107	80.739334
68.049858	58.470142
80.048782	157.467285
92.04937	83.790222
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104.049774	51.179581
105.045372	88.161972
107.059471	88.934433
118.05188	21.540165
120.055817	104.712494
120.080978	31.493671
121.040703	57.136101
121.075165	723.527527
121.085304	19.009815
146.060318	69.675827
146.070557	135.50473
159.062302	92.777
161.072357	66.789162
176.084961	87.003975
186.070068	155.502457
188.068481	11.432492
190.08754	31.092184
201.082901	73.305336
217.113266	252.384903
242.107941	30.164597
243.116867	34.56879
257.118256	17.845888
292.117401	38.732311
296.145508	26.253334
306.136353	28.791117
309.150299	182.544724
310.15802	54.57642
318.103912	50.085716
319.134277	25.203375
320.128265	21.470221
320.143219	113.229523
320.152618	26.479429
321.152496	156.22847
331.13562	24.650759
334.141022	88.704689
334.14682	24.979195
334.158264	35.403862
335.15213	201.525253
335.161499	72.838333
348.138641	162.06012
349.146942	34.326675
350.16864	120.800919
350.175629	261.869537
361.148041	19.898945
362.157349	54.847454
363.160126	328.028778
363.175659	75.981499
373.136902	61.710815
373.158234	54.171261
374.137054	20.671106
374.175262	19.023272
375.159363	29.904282
377.177948	26.25334
378.167816	43.396603
378.171509	157.588684
388.156647	440.498352
388.184082	13.717941
389.153473	34.970184
390.15799	518.519836
390.1633	33.556934
391.149841	15.137004
391.170471	37.88129
402.174103	164.77742
403.185822	18.459875
404.170288	22.902214
405.183441	663.385864
405.200287	10.514432
419.193756	31.646135
429.191589	40.038315
430.178558	265.163239
430.189148	25.585175
431.186035	2026.554077
431.206635	44.076313
432.176636	18.480112
432.19458	80.080635
444.187988	33.359135
446.189484	33.700657
446.210144	13716.475586
446.234467	108.676445
446.271027	36.671455
446.421936	13.882272
446.714661	14.134583
446.791016	21.652697
447.259247	22.912041
447.606049	21.231268
448.338104	13.516516
448.669373	13.688118
449.092743	20.831947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218112
PEPMASS=486.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vilanterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCc1c(O)ccc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)c1
INCHI=InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2
INCHIAUX=DAFYYTQWSAWIGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218112
SCANS=6629
55.054077	445.74826
81.069672	146.731155
91.053505	195.783234
96.078476	23.650404
112.111542	199.840424
121.065239	181.006226
135.078629	141.282227
142.120193	47.712467
148.073349	168.835709
158.976089	3139.032471
160.076874	49.943317
160.973007	889.879089
162.090317	217.98941
230.152344	119.344383
232.168488	258.440338
248.165802	284.779449
291.183197	463.407867
293.046936	56.690784
309.193573	53.045025
388.120239	54.303814
450.158722	531.518066
452.158295	279.421234
468.168976	188.42923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218114
PEPMASS=459.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL77933 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1
INCHI=InChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29)
INCHIAUX=BZGHPHUNZKSCKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218114
SCANS=6631
39.023357	37.171658
52.018364	76.773666
65.038765	2758.377686
65.043388	73.986557
79.041153	63.275616
80.048988	320.533386
80.054688	70.120262
90.046051	86.460846
92.049461	8177.609375
92.059464	127.949326
93.045692	158.621338
93.057289	940.477356
103.053917	61.355896
117.054733	12.549212
118.05394	64.018799
129.044647	379.694855
159.030121	48.688885
166.064667	152.960068
192.069199	25.520939
193.077774	59.993408
220.08783	181.660934
268.067535	54.674084
351.986084	12.768856
352.972137	25.900158
360.11618	229.908417
379.121277	82.971245
380.123993	32.356709
432.030548	120.959229
439.030121	29.389231
439.036285	197.518036
441.024719	37.390141
459.042786	18679.294922
459.063385	35.196518
460.34079	41.851955
460.925079	38.715225
461.017487	47.55595
461.040405	12229.249023
461.063629	202.970673
461.077515	39.149246
461.0914	29.873095
461.679565	17.232279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218115
PEPMASS=445.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOMETASONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3
INCHIAUX=GGXMRPUKBWXVHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218115
SCANS=6632
41.038437	38.06036
43.0187	65.956497
55.054962	108.187897
67.054604	203.054428
69.033676	44.033875
79.054726	165.864578
81.07019	47.091015
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107.085823	317.572632
113.07637	114.712563
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119.048843	25.494766
119.086197	179.275879
121.065529	82.25193
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123.086182	30.463577
127.030907	41.686707
128.062195	23.614534
131.085266	77.369507
133.067596	50.250343
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139.030167	76.444855
139.055283	159.334229
139.060501	58.126545
139.091339	208.61055
143.084915	62.116695
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169.05954	17.775858
171.082413	69.673294
173.098053	71.703545
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207.120453	58.848186
210.100708	17.300722
221.09906	33.437263
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276.15094	90.39576
282.076233	51.0588
287.083099	140.24321
287.119873	29.60161
287.143158	55.854397
289.078735	119.993546
291.094513	55.220089
293.156311	42.35041
303.1297	31.45052
305.148193	47.262196
311.085449	36.368626
311.118103	238.531006
313.098145	15.144075
319.088165	29.347553
323.118652	33.840908
323.129089	42.729786
326.108429	31.950676
327.118256	74.566643
349.129761	47.593929
349.13858	35.811871
369.130096	76.350281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218116
PEPMASS=344.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilomilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C2(C#N)CCC(C(=O)O)CC2)cc1
INCHI=InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
INCHIAUX=CFBUZOUXXHZCFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218116
SCANS=6633
65.03875	42.553326
77.038658	349.187317
79.054443	1659.068237
81.069633	484.849609
97.064682	247.722687
107.050079	116.105347
115.054131	67.502907
122.035217	185.574966
125.0597	311.738647
128.049286	235.586624
128.060989	72.293938
131.050781	152.358109
137.059464	2463.664551
137.071167	139.672348
143.049622	96.177261
143.084534	250.000122
149.058685	58.697212
153.064651	75.67276
162.055786	102.626633
171.082718	297.062256
181.065506	53.954762
198.09024	169.431702
203.106995	2133.070068
230.11792	181.810257
230.122406	48.087849
230.131805	70.894981
249.113617	296.67276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218117
PEPMASS=483.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TICABESONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H32F2O5S/c1-6-20(30)32-25(21(31)33-5)13(2)9-15-16-11-18(26)17-10-14(28)7-8-22(17,3)24(16,27)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3
INCHIAUX=DRXCUKXWTNOXTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218117
SCANS=6634
43.017883	111.21579
55.017761	290.113708
57.033566	1274.373779
57.040901	60.182201
61.009941	91.984184
69.034019	114.431107
69.070274	192.704697
74.989487	1504.848633
75.027077	129.517944
77.038536	375.805725
79.055145	494.757996
81.068825	73.086548
91.054039	1336.655884
93.069374	481.600098
95.048256	153.038956
95.085457	427.114136
101.042252	150.187393
103.054283	226.861847
105.06971	1066.813599
107.049713	317.279816
107.085381	2749.009277
107.091537	136.394455
109.045311	176.628784
109.065392	181.767822
109.100899	483.850006
113.075729	302.715149
115.054718	251.667801
117.070366	568.943787
119.085724	510.099365
121.064865	7918.407715
121.102577	110.173477
123.062027	138.289169
125.040398	206.766327
125.076271	87.884377
128.060745	91.81002
129.069901	460.790436
131.046906	74.403252
131.085846	1248.81665
133.063919	451.666565
133.100281	544.834167
135.080002	2216.828857
137.097229	194.40303
139.05545	838.7099
141.070267	256.925964
143.08519	395.882324
145.064255	559.9375
145.069046	91.158035
145.101624	206.751633
147.059402	105.049927
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149.074463	113.783264
151.054932	195.390167
151.091064	917.892517
153.071808	205.453217
155.086929	237.064392
157.065308	258.455322
159.079895	1313.815918
161.058731	236.616867
161.075317	97.503761
161.09584	652.639282
162.046906	67.450035
163.091537	307.507324
163.108887	65.517548
164.063065	58.021042
165.067978	150.46347
167.086197	76.524818
169.067383	190.119354
171.079926	1332.414307
173.062912	113.438675
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177.070541	687.933228
177.09256	83.765282
179.086426	3846.212158
181.080521	103.877327
181.102463	166.352997
183.080978	112.22715
185.060181	1044.895508
185.095657	415.79184
187.074875	212.553421
187.09137	79.111397
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191.084351	93.277336
193.097153	121.754906
195.082153	153.658325
197.096558	184.924377
199.075562	70.13636
199.095062	73.338615
205.065613	2834.087402
205.104279	505.220917
209.095367	366.285431
213.108841	155.297287
221.094528	292.702942
223.076523	113.237083
223.110748	344.246826
223.117798	71.469475
225.128036	75.415726
227.089371	235.205826
232.123535	154.080032
235.111893	473.501984
237.09021	199.097504
237.127655	513.166748
239.141449	97.421547
242.107849	111.145676
245.098602	181.603714
247.148499	337.440125
249.126343	392.219269
250.123459	57.962425
251.106415	221.725052
251.142639	846.075378
253.122025	105.232964
257.098206	112.757004
257.136139	312.769989
259.094452	110.311539
260.120026	1001.409424
265.158508	2325.883789
272.151733	79.176819
275.142975	4481.648926
277.117035	81.773415
277.140564	136.218414
278.13089	275.114349
285.132019	69.297791
285.164581	107.361916
288.116669	232.830887
293.154053	3264.429199
295.148956	1407.085327
295.167267	196.570312
299.145233	60.153503
303.140778	146.954575
311.164062	86.185486
313.159241	2517.180664
315.157715	149.394714
321.150909	186.416443
323.144745	437.791351
333.161194	232.641983
341.154938	191.935333
343.153381	452.771759
343.163269	110.50309
361.164917	158.855057
379.17395	110.856636
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218118
PEPMASS=449.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL390261 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccccc3)n2)CC1
INCHI=InChI=1S/C20H24N4O6S/c1-3-30-20(25)15-11-13-23(14-12-15)19-17(24(26)27)9-10-18(21-19)22(2)31(28,29)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3
INCHIAUX=ZXDVXXJLOXLGBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218118
SCANS=6635
55.054104	350.945679
77.038658	2102.631348
79.028488	358.639343
81.044846	280.292969
82.065758	459.412292
87.043663	427.547638
92.037285	206.691895
93.044159	814.701904
95.059486	562.138
99.005905	99.070351
106.065422	209.627777
107.059448	301.74176
109.037491	168.275162
110.070663	1075.382935
111.055466	142.275162
118.038574	240.000885
119.047821	656.744202
119.059128	51.577915
120.055046	761.138
122.059151	86.832588
122.071053	1677.074463
123.065887	153.297424
124.040565	71.156723
124.086723	91.637581
129.053146	151.600174
133.065674	283.817566
133.07666	141.43811
134.070389	681.705627
136.047974	616.268005
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137.08197	1473.466919
141.001083	182.65361
146.070282	406.623322
147.066498	1030.031372
147.091614	119.675865
148.088028	294.341949
149.081909	4237.276367
150.065536	333.278564
152.068253	827.705872
153.086197	70.195015
158.072174	280.87088
160.073944	433.883362
160.08429	197.487091
161.081833	952.197571
162.089615	3678.765625
162.098846	255.930878
165.076904	334.158508
172.086655	257.873444
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174.101807	275.90918
175.074722	130.983978
176.067978	186.324127
176.080719	295.963501
176.118301	131.589493
185.080826	290.147614
187.097305	196.133926
188.116989	1168.288696
189.076065	317.747101
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189.120682	224.5242
190.095963	65.513802
199.098511	1795.942627
200.082245	111.783615
201.077133	311.455933
204.11232	411.76889
215.092377	209.340164
216.111847	271.277252
217.108597	2572.662842
219.126251	80.767586
227.08963	268.325897
232.107834	176.335709
233.10318	792.527649
235.13736	48.431881
244.094299	270.466766
245.103851	3717.994385
245.117233	141.025818
246.140091	35.880676
248.092606	132.751556
250.117599	404.163849
250.153809	90.162064
261.136139	149.594833
262.108063	304.500092
262.120514	61.0
262.158356	522.086182
263.113953	1101.777344
263.149811	1406.523682
271.119598	325.855743
273.134552	7501.787598
274.115082	77.140694
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289.075256	1150.284912
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289.128418	285.386749
290.138092	683.187866
291.144745	3142.384277
291.160706	43.734638
314.095551	71.065002
317.071716	84.832588
321.065033	4181.208008
350.172485	194.454147
357.099945	242.811218
359.115662	958.546326
375.113007	596.655884
385.095428	224.416748
388.111969	72.016029
403.108795	1389.899048
414.137939	276.655396
415.143341	2876.341797
417.1409	144.844803
431.140411	271.581268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218119
PEPMASS=449.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gepotidacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c3n1CC(CN1CCC(NCc4ncc5OCCCc5c4)CC1)n3c(=O)cn2
INCHI=InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2
INCHIAUX=PZFAZQUREQIODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218119
SCANS=6636
65.038246	634.516479
70.06575	230.97319
79.054916	321.378693
91.054436	588.395325
92.05027	1461.311035
93.071075	509.453339
96.081749	429.238251
98.097244	223.578445
103.055908	180.156876
107.071701	124.016235
120.044083	1029.233398
120.081612	275.051758
122.097115	1208.536743
148.067169	123.186584
148.07579	20299.181641
148.091385	144.854065
164.045517	149.313568
172.048386	199.027191
174.066498	550.737305
177.102539	219.475922
202.060898	2885.735107
202.742981	25.178402
285.134888	1595.719482
349.127808	146.529541
432.201904	232.908249
449.230194	1644.201904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218120
PEPMASS=498.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNA6OE48DO [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1
INCHI=InChI=1S/C30H40ClNO3/c1-4-32(5-2)16-17-35-20-8-6-19(7-9-20)24-18-30(3)25(13-15-27(30)34)23-11-10-22-21(28(23)24)12-14-26(33)29(22)31/h6-9,12,14,23-25,27-28,33-34H,4-5,10-11,13,15-18H2,1-3H3
INCHIAUX=JNKQAHJZAUFSLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218120
SCANS=6637
43.018219	39.131721
44.050369	2735.337646
57.057743	57.296959
58.065582	7042.717285
70.065216	245.515289
72.081169	9737.481445
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100.112442	25231.123047
100.120552	72.411697
100.125893	97.125008
100.780029	23.183884
101.109612	92.584511
105.070038	53.841084
107.049347	156.465073
107.087181	227.64621
111.081169	158.446182
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133.065369	269.254456
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155.024765	131.622772
167.022125	76.083336
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179.02446	69.769913
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287.118622	363.120605
498.251862	91.959328
498.276489	24394.888672
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499.985046	14.91925
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500.245636	32.346321
500.399536	14.469436
500.494385	29.372223
500.682312	14.523911
501.274719	54.143696
502.390045	11.836832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218121
PEPMASS=318.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218121
SCANS=6638
55.018715	101.111076
57.03363	177.908936
67.064316	41.515366
77.039017	2432.298096
79.054436	4726.914551
89.037971	131.542145
90.047752	620.634277
91.054344	2599.651367
93.070541	939.303101
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103.054535	3705.635254
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105.069992	5438.705078
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118.041214	2018.008423
119.049522	2217.225342
119.060158	153.656052
121.065056	4201.98877
122.036461	113.756416
123.043678	121.143219
131.049194	561.360046
131.06192	123.361435
133.052032	239.863541
133.065125	3428.721191
133.075485	104.228928
134.072723	4605.669434
135.044052	4587.202148
137.061188	145.495346
146.065964	94.037498
148.075577	150.669296
149.060669	653.979553
150.067841	11747.111328
150.081635	80.626442
165.091095	25632.972656
165.106247	190.394989
253.084076	132.638565
300.157623	182.091064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218122
PEPMASS=300.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denopamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218122
SCANS=6639
31.804708	11.0
37.591103	11.0
112.112442	103.0
186.087341	65.0
278.010101	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218123
PEPMASS=378.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0575 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1
INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)
INCHIAUX=BAZRWWGASYWYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218123
SCANS=6640
34.032856	101.0
39.024757	348.0
41.039619	1190.0
45.782837	11.0
55.054905	136.0
69.02784	26.0
69.034195	4328.380371
69.157082	62.0
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131.045364	118.0
133.063156	102.0
145.062042	91.0
147.066498	64.0
156.968201	89.0
160.072739	77.0
169.074326	75.0
185.07959	71.0
186.089478	103.0
186.102341	66.0
198.088562	85.0
201.115158	86.0
211.09639	78.0
212.106201	132.0
214.123871	133.0
223.979233	101.0
228.09967	90.0
229.372864	11.0
238.991074	385.477295
238.997818	82.114571
239.919434	11.0
240.91301	12.0
240.990311	166.0
248.985138	78.0
265.001526	60.0
266.991821	136.0
270.961182	34.0
276.014465	204.0
282.145782	132.0
286.993134	106.0
288.989471	91.0
291.019501	44.0
292.026642	167.0
292.035858	77.0
293.0271	93.0
293.0383	4032.313477
293.107758	11.0
293.395538	66.0
293.995758	11.0
294.367523	55.0
295.037567	1933.954346
295.098236	24.0
295.462585	12.0
296.686798	49.0
297.729248	20.0
299.175446	101.0
307.014679	86.0
307.022919	141.0
316.940155	11.0
345.042175	60.0
345.056763	82.0
361.065247	3521.737793
361.092285	173.0
362.568329	27.0
363.063599	1978.028809
363.079926	87.0
364.143097	42.0
365.246857	26.0
454.903748	11.0
465.008667	11.0
466.35083	11.0
829.138977	11.0
888.149719	11.0
1156.345703	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218124
PEPMASS=369.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-690514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1
INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)
INCHIAUX=CSGQVNMSRKWUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218124
SCANS=6641
71.049492	142.513092
80.048523	83.881516
100.077789	162.124298
105.044037	194.728973
105.057495	52.607872
117.099586	41.836712
129.057724	71.190186
131.060425	61.133732
146.061844	95.232864
154.066223	82.251854
155.070465	82.424561
157.07222	239.056824
161.071793	490.160736
167.059509	161.034317
168.06781	814.55835
168.077911	76.906921
173.07016	75.915062
178.053207	72.625923
180.071335	75.529083
182.068787	255.834854
183.067261	37.522564
183.079681	876.024353
184.062027	528.124573
186.08519	84.567375
194.072449	38.440922
195.069443	196.395493
196.062607	1254.409546
198.080551	95.597191
209.082138	1774.8396
210.067337	213.535049
210.079407	248.69548
211.074142	1487.260132
221.081482	457.745026
222.089203	584.56958
225.112732	96.650848
237.075943	301.503296
238.0849	5517.419434
251.09613	74.128845
253.027451	95.099312
253.108368	59607.074219
253.129074	422.037323
253.57103	27.754791
254.041443	22.989023
254.215363	33.151989
254.268356	37.606682
254.590897	26.572226
255.107117	108.37986
255.203384	32.868454
259.038269	21.366476
369.203522	162.999619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218125
PEPMASS=345.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)
INCHIAUX=SKQDKFOTIPJUSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218125
SCANS=6642
22.807758	147.0
23.487055	146.0
30.515129	137.0
36.381893	129.0
37.847683	102.0
38.37027	147.0
39.024868	98.0
39.069031	105.0
40.146404	94.0
40.594467	136.0
41.027908	84.0
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42.034176	747.724243
43.019249	131.0
43.055313	110.0
44.013985	459.0
44.050125	563.0
53.040138	124.0
54.034168	98.0
55.054905	287.0
56.050022	10565.0
56.331291	36.0
57.057377	823.874573
58.030766	132.0
58.065468	290.0
65.038818	509.0
67.043228	123.0
67.056084	74.0
68.050003	2094.0
70.06517	1459.0
72.224457	112.0
74.014648	72.0
74.060593	108.0
75.024712	87.0
77.039116	1741.947998
77.043221	248.052063
79.054169	496.0
79.256432	89.0
80.049973	408.0
80.062454	55.0
81.071823	141.0
82.065392	2025.0
84.081688	733.0
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86.060471	103.0
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93.034195	453.0
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93.074326	169.291855
95.049744	1932.247314
96.057716	118.0
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100.075844	4926.0
101.234634	40.0
103.018684	1594.0
103.028191	77.0
103.055031	628.0
104.062897	150.0
105.043999	200.0
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108.078888	165.0
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119.015495	103.0
119.049683	615.0
119.060051	87.0
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119.096329	203.0
120.043449	149.0
121.028572	6890.0
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127.075508	100.0
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128.062622	175.0
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132.055725	157.0
132.083023	93.0
133.028748	112.0
133.065063	653.849487
135.076294	85.0
135.081772	117.0
136.074966	1352.0
137.042007	117.0
138.055069	6505.055664
138.066193	128.0
146.060654	86.0
147.044952	625.0
147.055069	107.0
147.080048	2783.382568
147.095062	78.0
149.194031	37.0
150.033539	66.0
150.054703	98.0
150.092621	1206.0
150.464783	39.0
151.533981	102.0
160.269516	37.0
161.057877	90.0
164.070663	595.0
174.054703	67.0
176.072098	644.0
181.094971	78.0
185.058228	95.0
190.124039	91.0
193.082855	114.0
193.096481	5284.0
194.125259	106.0
196.152496	37.0
202.082993	98.0
207.108337	90.0
208.13356	3782.779297
208.820633	42.0
218.914597	88.0
219.112869	2795.55127
221.132187	187.377609
237.122482	2271.607666
237.144455	122.0
327.174133	73.0
328.154968	75.0
344.989655	40.0
345.180786	522.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218126
PEPMASS=422.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Otenzepad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2
INCHI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
INCHIAUX=UBRKDAVQCKZSPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218126
SCANS=6643
33.775879	33.952084
39.023281	117.8908
42.034184	255.390961
44.0495	102.170486
46.792599	65.081741
53.039165	210.396027
55.054825	3648.389893
55.063511	43.519135
56.050133	313.39682
65.039299	102.273254
67.054993	931.874023
67.061371	89.766495
68.049843	333.945343
69.057541	344.041687
72.080681	91.808899
77.038147	139.494537
79.052582	42.470577
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80.05011	40.421455
81.070244	3225.453613
81.077942	120.608566
82.065582	853.420898
83.085823	2945.705566
84.044495	260.656708
84.081604	92.269211
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86.105003	49.764969
88.113091	54.534546
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93.070145	346.216675
95.089737	41.667511
96.081314	673.435547
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100.112206	817.664917
105.035385	61.12627
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110.096535	15958.824219
110.108566	174.46228
110.183907	30.326002
111.746025	11.242816
112.104904	36.447533
112.112518	1291.316406
122.096169	265.454407
124.075706	169.127167
126.091606	1270.80249
138.09166	11036.607422
138.103928	130.11998
139.088318	133.212006
140.106857	181.315063
152.1436	117.009819
154.158417	45.236408
183.186081	599.682556
196.057556	73.962547
196.064636	128.018906
196.087646	405.453827
210.067902	125.315742
212.081711	781.269409
224.081711	1603.307007
225.079453	88.192184
236.082672	194.958755
252.076553	3524.355713
253.090698	38.225887
295.120392	36.653614
319.154144	475.760376
319.161407	130.633484
321.169342	418.263092
331.154938	128.842972
349.166382	9877.514648
349.188538	36.898392
350.223541	35.526958
422.254883	421.31488
423.261658	48.416363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218127
PEPMASS=494.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218127
SCANS=6644
139.005188	239.466385
139.034897	88.101807
153.993118	344.82135
155.985901	75.095764
168.008987	43.633118
177.992966	100.849777
181.970764	83.235542
195.019775	195.256241
199.980408	104.711029
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223.014206	85.308289
224.978088	84.32312
238.990692	91.219826
272.042908	39.618092
378.016846	124.039497
409.989105	37.722958
494.029541	89.558586
494.047852	63.565548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218128
PEPMASS=472.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218128
SCANS=6645
55.030437	83.431
60.0448	301.636017
83.060806	93.417267
86.005943	825.75061
87.055702	313.012115
94.02816	85.025833
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99.055	216.327667
100.039444	589.03302
104.014648	174.20665
105.043526	47.620667
110.005943	207.606934
112.022011	432.962067
112.039223	115.142891
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116.01664	190.846634
123.056923	139.644867
124.037956	94.8862
127.05072	181.787766
128.016006	239.510056
128.034683	283.615784
129.000397	278.789398
137.017105	333.605316
137.073273	91.277634
137.999039	230.001633
139.033829	194.311417
142.020279	72.279266
142.031586	93.303467
149.03775	132.505234
152.015701	83.456833
154.032303	261.112183
156.011032	658.766724
165.0112	177.992783
169.043091	916.382324
171.038422	110.872467
171.058197	521.412354
183.022919	431.276001
197.037628	189.543167
198.023056	236.394699
201.032318	556.191284
215.048904	1098.145142
237.033218	70.582733
243.042496	156.965332
282.037231	236.91925
284.047607	128.656967
296.01358	76.708633
310.029144	124.963699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218129
PEPMASS=435.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=217645-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1
INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218129
SCANS=6646
42.035133	103.379082
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44.049946	224.798645
56.049915	112.669746
58.065193	227.287018
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72.081703	70.010735
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150.070786	1277.136963
156.015747	54.525047
156.022888	232.10347
164.086182	346.737915
165.095367	400.017029
178.102036	164.106293
181.996933	59.794769
183.032547	176.215744
184.01593	381.391663
192.083496	85.317596
192.120163	152.050598
193.090042	147.654617
193.113327	270.844299
207.129852	171.639359
209.0466	519.140259
209.14502	2292.914551
223.063843	148.867218
249.074173	218.110474
250.044128	138.383911
250.146774	79.974739
251.071823	103.25399
251.154739	88.475883
264.087646	74.603416
265.094391	128.651794
265.10141	149.417847
308.079132	626.878845
374.143982	2710.968018
418.133179	2111.74585
420.130341	381.493225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218130
PEPMASS=444.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumeridone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)
INCHIAUX=CNBMQDMRPDUMDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218130
SCANS=6647
46.065845	128.571655
55.055	104.455986
67.052925	128.810303
72.045074	122.666611
84.080894	601.098633
96.080673	177.163406
98.096024	694.346985
110.041756	155.315353
120.045769	83.309372
121.039467	213.887726
124.112633	345.060638
132.042892	200.426285
137.050964	6333.407227
148.086166	736.166077
150.072021	87.415215
152.03714	549.601868
154.066391	58.353474
155.068436	67.714882
165.045731	27335.326172
165.059845	333.052765
165.069016	42.246704
171.052353	73.684952
174.065216	405.868256
193.000977	30.085455
193.077026	31348.605469
193.093185	76.478615
193.102402	36.25275
194.408035	14.755275
194.493073	15.665228
194.523834	24.318926
195.450531	12.671891
196.697113	10.717803
207.031281	406.817047
209.070358	66.68132
222.104401	122.55249
235.063965	665.248047
252.076202	2866.655029
252.089798	1126.319214
253.084824	117.324623
274.138214	166.513916
276.152069	702.662537
292.120239	127.463806
444.159271	8331.242188
444.191223	66.782974
446.181549	141.925568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218132
PEPMASS=444.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-261991 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1
INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33)
INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218132
SCANS=6649
26.201721	11.0
26.741507	11.0
40.275879	11.0
46.066689	150.0
72.044449	104.0
73.067802	11.0
80.048927	232.0
91.030151	101.0
103.916466	11.0
107.04895	101.0
107.058701	116.0
107.065201	106.0
114.24781	11.0
120.030281	113.0
122.081451	116.0
122.086655	11.0
131.059753	155.0
132.045563	608.0
133.037796	134.0
133.063171	126.0
137.051208	90.0
147.01889	70.0
147.076752	249.0
148.08728	1550.0
149.057846	131.0
154.063644	71.0
154.985153	77.0
157.041016	83.0
165.045349	295.0
166.066788	218.0
168.749771	11.0
169.644592	11.0
174.066422	304.0
180.060806	106.0
181.079239	146.0
182.060364	236.161972
184.272812	30.0
189.704147	11.0
193.078491	191.0
198.073105	78.0
206.069931	108.0
207.058624	75.0
209.072632	199.0
210.082153	83.0
210.400986	11.0
224.085022	89.0
225.064133	97.0
227.090302	85.0
229.620316	11.0
244.681793	11.0
251.071243	82.0
252.077042	3762.246094
252.089661	208.75
252.102585	11.0
253.203537	47.0
253.418503	34.0
253.553528	28.0
253.583542	32.0
253.846222	14.0
292.769043	11.0
315.195007	68.0
381.144714	43.0
399.1521	56.0
412.679077	11.0
444.15152	86.0
446.282379	116.0
478.764557	11.0
508.534088	11.0
541.187439	11.0
702.423401	11.0
729.316589	11.0
778.909851	11.0
940.57605	11.0
1046.11499	11.0
1084.209473	11.0
1085.492432	11.0
1120.018799	11.0
1202.253906	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218134
PEPMASS=482.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1441123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1
INCHI=InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)
INCHIAUX=VCBIBVVLZLAVMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218134
SCANS=6651
55.054695	154.742279
70.067253	95.482773
94.066376	111.346298
106.064583	175.066956
107.059883	109.809357
118.064743	51.33086
119.059677	364.602631
121.076355	388.448669
130.064819	48.285095
131.073608	171.967514
132.044617	436.188446
135.054947	340.8367
135.067749	93.736191
146.096405	125.227097
147.055435	1660.731323
147.066879	504.324097
158.059219	56.948578
158.096939	47.668873
160.112564	208.096054
161.106689	216.660751
163.123123	2397.393311
174.141739	10.380654
187.096725	134.280991
189.102936	1178.06543
294.171356	1138.202271
320.150513	5610.283691
320.165283	42.881264
320.179138	18.995968
321.777527	13.077867
482.257324	28.819761
482.267456	60.96608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218135
PEPMASS=417.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218135
SCANS=6652
39.024178	97.378464
42.034748	798.39093
53.039459	47.640732
55.054817	3186.062012
56.050011	5289.973145
57.077564	75.809464
67.054268	538.263611
77.038956	206.848419
82.064552	195.372391
84.08107	10197.375
84.091019	125.409737
85.088448	267.344177
93.055855	50.883934
93.064224	49.274837
94.065468	3734.935791
94.076164	62.024498
94.761398	15.234101
108.081276	139.431641
120.077339	43.207829
122.049072	65.147331
122.060318	40613.671875
122.073509	394.76709
122.113312	14.53287
122.677399	11.401479
122.758232	10.7274
122.999763	18.480947
123.05407	65.343903
124.042755	18.587563
136.075302	118.226219
137.056793	17.517534
137.08371	36569.066406
137.09787	219.327774
137.168289	20.921341
137.422867	16.550871
137.589615	12.383377
137.807495	21.238873
137.844269	15.388178
137.861221	20.924597
137.970337	37.288197
138.136948	13.672467
147.043381	107.742569
148.039093	156.105743
217.111374	409.144989
219.011429	61.674702
238.086685	43.664158
239.091415	52.768856
262.052521	79.410378
270.11557	43.591419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218136
PEPMASS=467.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=staurosporine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c31
INCHI=InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)
INCHIAUX=HKSZLNNOFSGOKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218136
SCANS=6653
42.034096	33.195885
43.01852	310.572144
44.050682	32.217091
56.049477	261.345184
58.029285	307.492371
58.065731	214.312653
59.048744	58.230995
72.044815	126.355873
73.038269	42.727924
73.052643	5555.505859
73.056519	52.490753
86.060951	93.586174
87.06842	706.508972
87.953598	16.60741
88.012459	35.465233
88.037384	23.104067
88.075783	32676.224609
88.087898	321.101044
88.266739	13.929614
88.891312	13.079777
89.072891	48.926113
89.119705	20.857529
115.062454	348.798218
130.086288	3345.82666
156.104965	43.578072
295.122559	4375.215332
296.118835	18.883976
309.101471	314.590424
338.128876	10031.49707
338.142548	55.934078
338.149292	39.694771
338.188507	16.329592
339.154663	49.623783
339.438354	10.687507
340.887695	10.882377
382.161346	17.518913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218137
PEPMASS=446.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-932481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1
INCHI=InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)
INCHIAUX=NDVMOVOEROCRIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218137
SCANS=6654
42.033131	171.091949
59.061546	124.563545
67.054802	34.087193
68.049828	58.906857
80.049248	135.984344
92.050468	73.430382
94.065216	578.238159
94.078606	31.505219
106.061928	81.655388
107.061661	158.710892
109.04509	54.867477
119.061073	180.861755
120.04657	62.439877
121.076279	1242.500977
133.03743	76.74279
146.058914	164.275055
146.069733	156.020264
148.047119	43.286747
148.088486	39.028431
159.059204	164.294785
161.071426	70.878632
162.096024	36.152031
176.087097	88.698532
186.073883	55.150604
189.073013	57.33247
202.088455	37.998505
205.109543	45.229359
215.099426	35.983356
217.112976	400.099609
242.109558	116.196251
260.138092	47.02684
309.14975	358.552612
321.137146	87.57515
321.151367	101.781906
334.145752	179.934982
335.152527	253.450974
335.163635	75.464622
336.16394	57.025158
348.134857	114.898346
350.169098	209.105286
350.176971	82.310921
362.162018	95.886871
363.164673	290.511627
364.155579	99.461433
373.13678	76.646034
373.161194	146.400482
374.14209	60.584198
375.173706	79.623779
375.18512	56.860088
378.169556	117.057648
388.154968	301.272308
389.14505	56.722744
390.158508	242.145721
402.188324	63.500088
403.177948	100.832321
403.186493	36.101086
405.182648	592.256897
418.206238	136.442566
419.192932	99.142235
429.182922	46.425373
430.177582	414.48114
431.186401	2448.417236
432.715424	14.615191
446.209778	20338.712891
446.236267	108.632088
446.503387	13.655163
447.600555	12.887943
447.725525	14.499946
448.107758	22.702337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218138
PEPMASS=459.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL77933 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1
INCHI=InChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29)
INCHIAUX=BZGHPHUNZKSCKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218138
SCANS=6655
37.00555	82.951874
52.019878	95.108833
65.039146	2529.318604
80.050751	351.518982
92.049522	8767.262695
92.061447	144.214249
103.053696	76.417206
105.045044	76.217987
129.045517	336.398529
220.087753	264.07666
238.956284	182.67012
360.120026	186.006134
379.116425	401.420654
389.038544	80.012543
441.032867	256.850677
459.042847	20715.880859
459.069641	240.213074
461.041046	11600.631836
461.063446	93.30294
461.545074	12.027678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218139
PEPMASS=445.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOMETASONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3
INCHIAUX=GGXMRPUKBWXVHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218139
SCANS=6656
43.018341	208.865494
46.065121	91.635506
55.018986	64.017853
55.054905	50.762547
61.04578	129.15155
67.056297	108.480942
69.033203	111.700935
69.068962	69.719452
77.040123	69.090446
79.054459	183.772156
81.070175	78.091736
91.054504	623.599182
93.070221	204.455139
97.06485	90.154793
103.054443	111.206673
105.07045	420.070984
106.077805	49.004589
107.04895	37.5135
107.084694	198.381271
109.045395	78.068054
109.066551	110.745094
109.101006	180.188126
111.060486	92.118446
113.075584	54.422081
115.056328	91.455795
117.070366	252.213074
119.049019	62.251076
119.084755	555.347107
121.065521	175.235275
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351.113831	46.836727
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218140
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218141
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218141
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218142
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=ZXDVXXJLOXLGBV-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218142
SCANS=6659
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218143
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=PZFAZQUREQIODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218143
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449.229858	3742.780762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218144
PEPMASS=467.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=staurosporine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HKSZLNNOFSGOKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218144
SCANS=6661
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73.051682	5559.489258
73.062775	106.823196
73.718353	41.497284
87.067474	562.735596
88.028168	15.838599
88.059296	101.697586
88.075256	34458.074219
88.086044	362.557373
88.091858	13.712369
88.347916	49.948566
88.603989	14.094873
88.791359	25.775864
88.92524	30.608206
89.072006	144.595551
89.585548	15.059932
115.063042	264.710815
130.086639	4186.380371
295.123047	4212.50293
295.143219	23.955008
296.137573	27.327463
297.236511	25.525717
309.099243	83.957481
338.110046	24.51475
338.128784	11759.200195
338.15152	59.247307
339.119232	143.964355
339.150787	99.419762
339.161591	29.726042
348.115173	27.941862
368.136536	52.402557
380.158264	36.83638
382.153717	144.375412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218145
PEPMASS=498.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNA6OE48DO [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C2CC3(C)C(O)CCC3C3CCc4c(ccc(O)c4Cl)C23)cc1
INCHI=InChI=1S/C30H40ClNO3/c1-4-32(5-2)16-17-35-20-8-6-19(7-9-20)24-18-30(3)25(13-15-27(30)34)23-11-10-22-21(28(23)24)12-14-26(33)29(22)31/h6-9,12,14,23-25,27-28,33-34H,4-5,10-11,13,15-18H2,1-3H3
INCHIAUX=JNKQAHJZAUFSLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218145
SCANS=6662
29.292589	15.229893
42.031567	88.026268
44.047119	2647.705078
44.053745	96.101181
58.043068	25.373371
58.063969	6644.067383
58.072281	72.679512
69.069336	77.071709
70.065109	319.817841
72.080353	7882.243652
72.089478	124.086639
72.638718	14.883092
73.077583	26.469753
73.088081	414.366364
77.037483	78.327957
81.069748	359.979401
85.087914	92.778419
86.095078	751.95929
91.055046	151.611984
91.370811	54.437881
93.068352	92.022438
95.085938	273.024811
97.063126	30.884943
97.067467	43.942307
100.092003	43.524765
100.112167	24807.123047
100.119026	144.910095
100.124199	153.797958
100.766113	16.692875
101.09211	18.421537
107.084785	191.526276
109.100792	108.384918
111.08197	65.724854
119.084518	49.854443
129.068588	70.958923
131.086594	139.53717
141.009995	109.498871
141.071457	21.124147
155.026306	104.024712
157.06633	56.185703
167.025299	565.774963
179.025131	93.14476
191.026001	245.529877
193.032684	73.941071
193.044067	125.602928
195.03978	35.773838
206.894516	12.227395
209.095871	23.222765
231.056412	39.7668
269.069702	67.331665
287.11618	303.536346
287.123779	43.208515
305.125397	33.762054
330.256409	21.590393
425.188202	51.033279
426.18927	53.329346
498.237335	20.155415
498.259155	249.502075
498.27713	24362.978516
498.303986	149.002731
498.56076	48.6759
499.315552	61.978462
500.168213	13.87795
500.303375	172.435349
502.309875	45.23695
793.704285	21.987507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218146
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
INCHIAUX=VHSBBVZJABQOSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218146
SCANS=6663
43.016068	43.491062
45.031506	147.13147
51.021446	103.767288
57.031902	168.451721
65.038109	156.329559
77.038177	2872.80835
77.971725	59.264717
79.053833	5935.673828
79.06369	53.356506
89.03756	137.039261
90.046272	896.662048
91.053932	3762.542969
92.025894	89.302467
93.033646	77.852997
93.038712	84.061142
93.069214	655.87738
94.040497	233.186691
102.047119	238.184006
103.05442	4954.522949
103.065788	124.291664
105.032913	269.169708
105.039528	67.089272
105.046951	164.072327
105.069984	7718.90332
105.083145	124.534531
107.04892	4582.656738
107.067871	77.581505
107.085701	174.844727
108.059258	188.858368
108.751137	14.515112
109.028877	102.611214
115.054031	310.789368
117.070259	86.688553
118.041229	2032.546875
118.048943	37.472862
119.049103	3518.97583
121.064674	5511.499512
121.076057	43.847103
123.080193	165.617523
131.048569	1073.348389
133.06488	3400.417236
133.081314	74.867226
134.072525	7271.553711
134.797318	18.58618
135.044312	6146.390625
135.069061	102.650482
135.095566	53.255917
139.075485	89.666641
145.064468	295.308411
148.07608	196.124924
149.059036	805.926025
150.060181	52.636806
150.067612	15101.746094
150.083466	165.124359
165.091324	30510.382812
165.105164	117.491013
177.091034	83.844109
189.091263	77.651825
192.102951	136.677185
268.10968	168.824509
300.161682	397.196167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218148
PEPMASS=369.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-690514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1
INCHI=InChI=1S/C19H24N6O2/c1-27-15-4-2-3-14(9-15)23-19-18-13(5-8-25(18)22-12-21-19)10-24-7-6-16(20)17(26)11-24/h2-5,8-9,12,16-17,26H,6-7,10-11,20H2,1H3,(H,21,22,23)
INCHIAUX=CSGQVNMSRKWUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218148
SCANS=6665
71.048309	167.725357
78.03373	191.082977
93.05687	168.771881
117.098007	72.90921
118.040787	93.505043
119.049706	105.020172
131.059235	162.082977
148.075302	122.678818
156.068466	267.931671
157.063583	78.652458
161.071899	513.954224
168.068405	1362.397339
168.078461	130.571747
179.061707	200.12561
183.079163	982.554321
185.07106	89.755615
194.062698	37.260658
196.063065	1347.371826
209.082977	1648.575317
210.078354	223.226486
210.089661	2002.925903
211.074692	1549.493164
221.082153	880.378723
223.097351	91.331268
226.097214	427.174438
238.084579	4517.649902
252.852249	108.093071
253.089844	96.151314
253.108627	65131.4375
253.127136	675.102173
253.571274	98.986008
254.087494	58.913113
256.622345	25.70908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218149
PEPMASS=378.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0575 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c3c(NC(=O)C4CC4)c[nH]c3ncc2Br)C1
INCHI=InChI=1S/C16H20BrN5O/c17-11-6-19-15-13(14(11)22-5-1-2-10(18)8-22)12(7-20-15)21-16(23)9-3-4-9/h6-7,9-10H,1-5,8,18H2,(H,19,20)(H,21,23)
INCHIAUX=BAZRWWGASYWYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218149
SCANS=6666
20.963522	151.0
34.686172	120.0
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38.844036	57.0
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62.479721	11.0
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69.032875	8123.011719
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84.080238	577.0
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127.110916	11.0
133.066635	139.0
143.727814	26.0
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169.066223	134.0
173.08017	86.0
184.072464	53.0
185.079285	222.418701
186.115204	76.0
197.09201	339.0
208.083725	99.0
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213.113312	417.0
216.098602	139.0
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230.854919	11.0
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238.994598	379.0
239.093201	103.0
240.99118	214.0
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248.410721	30.0
265.00708	193.0
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267.122986	100.0
269.134949	156.821396
269.142365	267.178589
273.018097	11.0
274.005127	68.0
275.004364	85.0
275.525513	11.0
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292.653778	77.0
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293.005859	85.0
293.019318	97.0
293.039825	6081.094238
293.067688	87.0
294.030548	363.614716
295.038605	3542.834717
295.851746	26.0
296.12735	14.0
297.017212	69.0
297.037292	21.0
299.173004	87.0
301.208496	11.0
302.013123	97.0
307.0177	81.0
309.024414	77.0
318.906342	11.0
319.024139	49.0
328.027191	119.0
343.053345	139.0
344.881958	28.0
345.051147	82.0
345.862701	59.0
360.794342	13.0
361.036011	61.0
361.066376	4886.862305
361.970703	74.0
363.064819	3033.512207
363.08313	85.0
363.101105	91.0
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364.293213	13.0
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365.226074	26.0
374.043182	59.0
380.097015	67.0
422.235626	20.0
426.70105	11.0
431.150848	11.0
441.082275	11.0
459.599335	11.0
470.341705	11.0
1031.393433	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218150
PEPMASS=345.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLAMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-14-4-2-3-5-18(14)25-13-16(22)12-21-10-11-24-17-8-6-15(7-9-17)19(20)23/h2-9,16,21-22H,10-13H2,1H3,(H2,20,23)
INCHIAUX=SKQDKFOTIPJUSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218150
SCANS=6667
28.595062	23.530588
39.020462	144.770035
41.023579	216.020844
41.034794	115.243973
42.031467	694.867798
43.015266	105.556839
44.047134	320.038544
54.032764	97.725792
55.053005	258.5354
56.048176	8225.249023
56.05677	20.400135
57.031349	61.831123
58.063766	446.911407
60.043221	84.262886
65.037537	663.069153
68.048752	811.411682
70.064232	508.592529
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77.038132	1806.63562
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81.070221	339.521057
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84.079597	396.055481
91.053841	10007.962891
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100.075615	3768.809814
103.017799	1087.944458
103.054337	507.280792
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106.065475	115.243973
107.048676	511.429749
108.043152	102.613464
108.057076	1091.267212
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117.070564	830.758484
118.066139	107.850922
119.049911	650.466858
119.085632	2702.61377
120.043983	343.180389
121.028603	6771.86377
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128.062683	122.021584
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138.055298	5211.669434
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164.070114	660.948425
176.07106	768.387024
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193.097702	4009.137939
202.08522	81.624672
207.11261	238.563644
208.133057	3454.837891
210.925354	16.42783
219.112778	2481.191162
237.123718	1206.196777
345.181763	743.988647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218151
PEPMASS=422.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Otenzepad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2c1nccc2
INCHI=InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
INCHIAUX=UBRKDAVQCKZSPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218151
SCANS=6668
26.904459	22.85437
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211.072403	77.235046
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224.082077	1771.533569
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236.079453	384.061737
238.062119	114.119354
252.076385	3750.364258
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281.103821	49.75256
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319.156647	548.986511
321.17218	435.347504
331.153412	91.387688
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349.184143	138.893829
349.200958	33.917812
349.21344	48.435902
349.441223	21.932196
350.192749	65.202934
351.295044	14.424437
422.254639	521.334961
422.287262	27.074005
423.261719	47.289383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218152
PEPMASS=472.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218152
SCANS=6669
55.027615	213.537201
58.02721	291.915771
60.042988	440.609802
68.977722	74.053146
85.010391	156.215042
86.005684	514.008728
86.022842	75.7686
86.059464	121.125916
87.055023	387.823395
95.060249	113.553558
98.006073	229.766968
99.053696	167.747345
100.021217	83.107117
100.039101	206.586273
101.005363	92.910873
104.017502	280.620605
110.005943	220.000809
112.020103	217.859497
115.049866	744.45874
116.015053	219.928864
121.042419	106.964836
123.055992	289.226501
125.071396	113.714638
127.051506	102.73262
128.016083	196.553558
128.03476	266.834839
128.999283	218.121017
131.024002	123.839737
137.019348	166.337692
138.00267	216.210968
139.032394	276.697449
142.033432	191.856903
153.067688	153.605896
155.035889	123.500404
156.012482	345.562531
165.014252	170.372864
169.04361	887.223267
169.06102	88.661484
171.058426	747.827942
181.058884	223.784958
183.02301	254.82338
197.036301	392.414551
198.022522	76.000816
201.032959	418.441559
213.029099	39.91169
215.048584	805.210571
237.032089	149.659042
243.04483	243.085052
328.038177	116.034348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218153
PEPMASS=494.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefmetazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
INCHI=InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)
INCHIAUX=SNBUBQHDYVFSQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218153
SCANS=6670
104.016533	116.071106
134.003952	235.329208
153.993759	863.671875
168.008621	192.893616
177.993713	75.183098
181.971664	238.392502
195.019623	317.81131
208.906372	67.106392
208.981094	131.551498
250.025116	223.512314
288.041016	71.756996
294.009186	176.9496
306.033203	214.59462
350.025604	117.379608
379.025757	280.861176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218154
PEPMASS=435.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=217645-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1c(NC(N)=O)cc(Cl)cc1
INCHI=InChI=1S/C21H24ClFN4O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29)
INCHIAUX=XQYASZNUFDVMFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218154
SCANS=6671
44.047333	165.373688
56.048931	176.889038
57.056595	92.998825
58.063984	199.126343
68.048515	364.841675
70.064064	376.345337
71.071915	244.875397
82.065208	196.290573
83.028839	920.211365
83.07309	204.476334
84.080055	441.696075
85.051323	77.30381
85.07531	429.901703
86.060486	158.804199
89.037704	76.863243
93.057068	95.301109
97.067627	67.871727
97.075996	463.515594
98.083595	509.847076
99.106667	86.6222
100.075554	156.902512
101.107651	756.440491
108.978401	60.439987
108.995224	29.012348
109.029663	168.861145
109.045052	88997.1875
109.057243	1338.539062
109.105125	24.446459
109.12233	19.84893
109.309204	32.882145
109.348404	172.048935
109.355202	140.102707
109.516823	23.174263
109.633636	20.588022
109.670486	17.960938
109.678818	22.084192
109.729454	34.87677
109.869606	29.109125
109.924919	30.838566
110.069359	52.255459
110.271385	13.403412
110.408012	12.129371
110.503586	11.275542
112.075737	34.013134
113.085136	57.802559
114.011307	130.665115
122.039764	71.721214
122.051521	97.936897
122.057617	59.743973
124.056	213.54686
126.090874	136.504227
129.025909	37.334465
134.052414	74.734001
136.056381	245.965424
136.069321	66.63842
138.071671	659.780212
140.094299	1046.012085
142.005188	204.622055
143.118637	68.034706
148.039566	50.371746
149.077118	48.349213
150.071259	790.236023
151.079407	931.687561
152.09024	115.134422
156.021698	223.785172
164.087418	208.259903
165.095917	458.547363
178.103546	191.528885
183.034576	48.054737
184.013031	99.915436
184.020721	107.826134
189.138046	143.561371
192.116379	38.777424
193.112732	120.518188
207.13002	58.691902
209.048813	193.982498
209.144745	1924.541626
223.055511	33.534779
223.063324	299.456787
235.128677	50.726738
249.077332	130.217346
250.043381	64.925835
250.082687	21.77113
251.157883	70.496758
253.034698	38.016224
265.09906	189.05481
266.098724	49.177032
291.072601	47.981075
308.080383	437.901184
309.085144	65.648476
310.079987	56.966297
361.074829	82.119659
374.142792	2887.37085
374.164276	137.950836
374.982361	14.045784
376.140045	208.642181
418.133331	2434.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218155
PEPMASS=466.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumeridone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)
INCHIAUX=CNBMQDMRPDUMDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218155
SCANS=6672
29.074226	11.0
40.574223	11.0
48.394821	11.0
63.077076	20.0
98.927818	11.0
102.725281	11.0
110.15197	11.0
123.081284	74.0
138.481781	11.0
140.686203	11.0
159.116547	87.0
182.951202	11.0
197.231842	11.0
207.73497	11.0
236.076797	11.0
281.501587	11.0
306.110199	56.0
328.01297	11.0
421.138855	288.0
435.492584	11.0
466.136993	812.558594
466.150696	301.441406
467.150696	313.0
469.905823	11.0
510.044525	11.0
531.258972	11.0
536.280945	11.0
544.972107	11.0
552.536438	11.0
564.652161	11.0
620.986572	11.0
631.093567	11.0
732.546387	11.0
736.428162	11.0
745.165405	102.0
768.391418	11.0
768.600403	11.0
806.947205	11.0
876.108826	12.0
905.582214	11.0
1066.979126	12.0
1094.380981	11.0
1138.454468	11.0
1167.182251	11.0
1223.732422	11.0
1239.117798	11.0
1267.022217	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218156
PEPMASS=444.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumeridone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(F)c2)n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H23ClFN5O2/c23-14-2-4-20-17(12-14)26-22(31)29(20)16-6-10-27(11-7-16)8-1-9-28-19-5-3-15(24)13-18(19)25-21(28)30/h2-5,12-13,16H,1,6-11H2,(H,25,30)(H,26,31)
INCHIAUX=CNBMQDMRPDUMDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218156
SCANS=6673
34.609425	117.0
39.021442	36.0
49.40976	11.0
59.875378	11.0
64.149414	11.0
70.064102	147.0
91.481323	11.0
98.095383	62.0
99.707306	30.0
128.104462	84.0
137.049408	241.0
137.055908	238.0
165.0457	2152.731934
166.373215	30.0
166.551529	36.0
166.673172	29.0
166.727921	29.0
193.076614	3119.0
193.692245	11.0
195.100296	42.0
207.033813	88.0
217.240128	11.0
235.066757	115.0
235.208862	11.0
252.087433	311.0
260.318237	11.0
264.089783	109.0
275.421265	11.0
276.15155	170.0
444.13208	79.0
444.158783	650.0
444.181732	85.0
444.784393	15.0
446.159393	175.399994
468.150665	11.0
531.621033	11.0
556.61969	11.0
567.043213	11.0
577.880493	11.0
691.795166	11.0
698.486694	11.0
763.610046	12.0
787.295776	11.0
858.828064	11.0
993.478516	11.0
1013.896851	11.0
1200.290283	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218157
PEPMASS=444.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-261991 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1
INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33)
INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218157
SCANS=6674
32.457367	11.0
35.444294	11.0
41.339241	85.0
46.063335	442.0
56.048084	130.0
72.041275	181.0
78.032761	111.0
95.988113	11.0
107.869347	11.0
121.04039	268.0
124.048492	11.0
129.04657	133.0
130.156921	100.0
130.921356	11.0
132.675766	94.0
133.061386	78.0
134.048782	267.0
137.05275	204.0
142.495255	11.0
146.072113	126.0
147.019699	230.0
148.086151	1060.371216
149.391769	47.0
156.08017	92.0
162.997238	11.0
165.045715	1424.082031
166.06543	143.0
169.076447	131.0
174.064911	286.0
174.959335	14.0
181.075027	200.0
182.057938	76.0
193.078583	1059.0
194.107773	31.0
201.302338	11.0
209.06897	177.0
209.097672	59.0
211.082764	53.0
224.080429	79.0
234.06369	74.0
235.086029	60.0
242.451447	11.0
252.076248	4613.648926
252.097824	68.0
252.122757	113.0
253.426224	36.0
253.436234	79.0
253.461227	49.0
254.307098	11.0
255.074081	11.0
274.137726	122.0
303.655762	11.0
325.140625	49.0
341.448792	20.0
346.950104	11.0
347.014465	78.0
359.607971	20.0
366.851715	12.0
381.114288	112.0
383.156006	65.0
397.187378	11.0
408.992981	11.0
435.479462	11.0
435.912201	11.0
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444.161194	560.504089
444.198303	71.0
446.203186	14.0
467.009552	11.0
478.895691	11.0
500.147156	11.0
502.158295	11.0
533.143066	11.0
659.481812	11.0
780.857605	11.0
792.592651	11.0
857.00647	11.0
980.335571	11.0
1165.594727	20.0
1176.708374	21.0
1212.879761	11.0
1241.506958	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218158
PEPMASS=466.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-261991 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Nc1nccc(CNc2ccccc2C(=O)Nc2cc3nn(C)cc3cc2)c1
INCHI=InChI=1S/C24H25N7O2/c1-30(2)24(33)28-22-12-16(10-11-25-22)14-26-20-7-5-4-6-19(20)23(32)27-18-9-8-17-15-31(3)29-21(17)13-18/h4-13,15,26H,14H2,1-3H3,(H,27,32)(H,25,28,33)
INCHIAUX=KYNHWVSHYKPILI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218158
SCANS=6675
29.074226	11.0
40.574223	11.0
48.394821	11.0
63.077076	20.0
98.927818	11.0
102.725281	11.0
110.15197	11.0
123.081284	74.0
138.481781	11.0
140.686203	11.0
159.116547	87.0
182.951202	11.0
197.231842	11.0
207.73497	11.0
236.076797	11.0
281.501587	11.0
306.110199	56.0
328.01297	11.0
421.138855	288.0
435.492584	11.0
466.136993	812.558594
466.150696	301.441406
467.150696	313.0
469.905823	11.0
510.044525	11.0
531.258972	11.0
536.280945	11.0
544.972107	11.0
552.536438	11.0
564.652161	11.0
620.986572	11.0
631.093567	11.0
732.546387	11.0
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745.165405	102.0
768.391418	11.0
768.600403	11.0
806.947205	11.0
876.108826	12.0
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1066.979126	12.0
1094.380981	11.0
1138.454468	11.0
1167.182251	11.0
1223.732422	11.0
1239.117798	11.0
1267.022217	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218159
PEPMASS=482.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1441123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C2CCCN(c3c4cc[nH]c4ncn3)C2)c1)Nc1ccccc1N1CCCC1
INCHI=InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)
INCHIAUX=VCBIBVVLZLAVMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218159
SCANS=6676
32.707062	28.60211
55.054905	34.4179
77.036995	33.929382
94.065521	104.231392
106.066353	108.649368
107.06089	92.3321
119.060379	148.71965
121.075951	222.413162
130.074509	29.903038
132.044357	291.133606
135.055206	350.119141
135.065277	205.018707
144.080612	74.333794
147.044479	36.286568
147.055099	914.459351
147.065781	315.182007
147.104172	36.678562
158.095566	48.649788
160.112442	68.712044
161.107544	69.822548
163.123215	1936.473022
163.131622	48.676804
187.095276	29.973318
189.101868	1169.852905
189.110825	72.661758
294.173096	782.926208
294.185852	28.60866
295.167206	45.731709
320.137177	23.3612
320.151123	3994.584961
320.166809	108.26252
321.18222	30.847889
482.271057	26.769201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218160
PEPMASS=417.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218160
SCANS=6677
42.031406	607.355835
53.03746	74.896301
55.052868	3633.276367
55.061054	94.775497
56.048157	4690.013184
57.068859	174.970001
65.038109	23.159405
67.053879	632.80481
69.056145	106.91758
77.03849	281.196899
82.065369	313.595886
84.080383	9885.616211
84.090538	116.141098
91.053528	70.593987
93.058113	388.583466
94.065178	2734.754395
119.071777	121.377617
122.060173	40841.625
122.07338	469.238251
122.381638	53.754631
122.388763	21.265579
122.744888	39.988052
122.843765	24.614597
122.874016	31.440054
133.030396	95.760796
136.077057	130.683243
137.061966	43.664265
137.083725	41589.722656
137.097015	214.278839
137.366669	36.483997
137.777664	18.130033
138.054169	58.429832
138.29599	26.966888
138.312485	23.649332
148.037842	43.724964
205.989288	29.260492
216.100784	37.244717
217.109314	340.955872
262.050476	58.14967
270.107635	51.626091
270.115417	82.388306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218161
PEPMASS=446.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-932481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(Nc2cc(OC)c(-n3cnc(C)n3)cc2)nc2c1CCC2c1ccc(F)cc1
INCHI=InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)
INCHIAUX=NDVMOVOEROCRIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218161
SCANS=6678
27.78211	13.212337
42.012394	27.623819
59.059418	83.229889
67.053589	43.382702
80.048759	138.519119
93.04425	31.996571
94.064827	625.457825
95.059013	36.458046
104.038544	29.535292
104.050484	55.538731
106.066284	27.084839
109.04348	69.190781
119.061699	62.951004
120.054604	68.729927
121.076225	708.446899
133.039459	38.43816
134.071411	58.668156
144.074478	11.702045
148.052277	50.737614
149.078369	52.244617
159.061127	100.461311
161.068466	51.165905
176.086594	81.256523
186.071884	161.640213
201.09494	29.23171
202.098373	42.831562
217.114746	292.988831
227.082718	33.820839
240.125763	20.047293
242.109634	62.307297
309.148224	177.154663
309.158569	20.143803
319.136353	19.002609
320.144409	48.854031
321.153503	163.233795
334.145111	136.571259
335.151764	29.366966
335.156586	187.698608
348.137695	80.178482
348.158173	55.330196
350.173706	487.150482
362.155548	48.39262
363.152863	32.744267
363.161774	474.921417
376.149139	15.655572
377.175323	46.776089
378.17215	119.572578
388.158173	326.033569
390.160461	316.274811
402.171692	61.988857
402.179077	31.500696
402.185577	125.310249
403.178467	80.313011
404.175262	27.40263
405.18338	562.936646
406.184296	42.208725
415.167389	65.77195
429.186554	36.550465
430.177979	220.190521
431.169556	21.089216
431.186676	1666.651978
432.172394	25.014313
432.210571	27.068232
446.058075	26.969616
446.210266	13881.207031
446.233154	31.377104
446.238861	78.008377
448.202881	30.656898
448.225433	79.474892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218162
PEPMASS=459.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL77933 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc(Br)c1
INCHI=InChI=1S/C21H14BrF3N4/c22-15-10-14(21(23,24)25)11-16(12-15)27-20-18-4-2-1-3-17(18)19(28-29-20)9-13-5-7-26-8-6-13/h1-8,10-12H,9H2,(H,27,29)
INCHIAUX=BZGHPHUNZKSCKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218162
SCANS=6679
52.016163	193.373062
65.037521	3120.65918
80.047943	205.668533
92.049629	8471.243164
92.063309	15.900731
103.054108	70.277962
119.087013	85.754257
129.045319	312.332886
131.059769	79.289093
183.623123	14.794013
193.076324	36.008957
193.088913	52.565788
238.953339	60.194633
339.981262	67.710136
359.109436	84.008446
361.12326	109.030174
365.985046	172.465317
379.119202	251.092255
432.032501	112.057007
439.034302	186.464905
459.042542	22596.681641
461.040802	12068.349609
461.065857	300.984161
461.080933	18.564989
462.810364	27.985056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218163
PEPMASS=445.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOMETASONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3
INCHIAUX=GGXMRPUKBWXVHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218163
SCANS=6680
43.015007	152.571442
67.053848	188.236801
69.03157	46.914284
71.047798	110.504028
73.04567	69.947403
75.024666	47.2449
77.038376	96.69252
79.055153	117.915421
83.049416	41.328819
85.06427	97.733276
91.05352	573.920715
93.069618	245.967117
95.049042	116.620506
95.084572	99.868927
97.043091	66.581009
103.056961	48.988148
105.068695	226.072433
107.047707	51.22382
107.08638	268.742279
109.064835	124.475334
109.100899	68.995567
111.061516	62.60339
111.081116	109.798851
116.06179	98.818527
117.069824	113.688431
119.085724	211.82872
120.056091	37.593628
121.065056	172.527252
121.102242	55.43325
123.058548	44.380714
123.080658	42.313026
126.063034	57.509422
127.031242	110.569504
129.069092	64.529526
133.065735	79.879723
133.104004	146.747955
134.070694	98.529854
135.059402	78.055191
137.062286	54.851284
139.055557	148.99556
139.091568	131.440292
141.07103	80.814056
143.087158	35.632092
145.068054	67.74057
145.100952	59.160702
146.072266	82.565514
147.119034	56.962055
149.076385	78.785271
151.088654	55.183716
153.048386	30.893595
153.071121	52.819103
155.026062	2406.353027
155.039261	100.39151
157.0224	302.85611
157.062256	60.211334
159.078629	59.331764
160.070862	30.300716
161.095993	267.620972
163.092056	194.670883
165.105438	59.977516
167.025665	84.702362
169.041534	454.193817
172.087082	67.672188
177.070541	38.028652
179.02562	169.227448
179.087372	47.28894
179.107407	42.338024
181.042389	120.392479
181.085968	28.85232
182.115341	39.423374
183.037155	43.378345
185.097504	48.31765
187.115021	46.387527
189.108704	38.092983
193.04184	82.836357
195.03624	40.388691
205.04274	96.172432
207.056763	66.641975
210.101456	46.093414
211.091888	31.200575
217.040848	73.154747
219.056473	36.954723
221.039673	43.628155
221.09584	56.32774
223.112839	46.984539
236.117035	137.204941
239.108276	46.6605
244.061768	36.517422
248.118713	49.342735
251.106293	41.076679
260.123138	33.280083
269.072327	162.831314
271.089081	125.684937
272.119293	56.425808
273.103088	52.220047
275.107544	36.425312
275.137207	33.37529
275.143097	172.596191
285.105927	42.046124
287.085754	317.428833
293.071594	33.692848
294.080566	45.53611
296.096985	56.048199
304.144623	52.221111
307.084717	43.760376
307.091827	108.451675
309.102203	55.384533
309.108765	89.87191
311.118408	357.611481
311.134583	55.830093
313.132446	35.03344
315.09491	32.764469
321.102417	50.911537
323.116028	36.069965
323.119965	68.71624
329.130951	52.619953
336.089325	51.678768
347.118744	45.100071
352.118042	33.620434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218164
PEPMASS=348.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULBACTAM PIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
INCHI=InChI=1S/C14H21NO7S/c1-13(2,3)12(18)22-7-21-11(17)10-14(4,5)23(19,20)9-6-8(16)15(9)10/h9-10H,6-7H2,1-5H3
INCHIAUX=OHPVYKXTRACOSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218164
SCANS=6681
20.408245	11.0
24.870461	11.0
25.577454	11.0
32.168037	11.0
35.141926	11.0
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49.449516	11.0
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55.051838	145.0
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57.073425	102.0
57.08173	124.0
57.555019	11.0
57.856892	39.0
57.985996	52.0
59.988461	108.0
65.038109	99.0
69.035851	90.0
70.02729	122.0
73.009125	116.0
74.06778	111.0
79.05307	123.0
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81.069717	105.0
83.048775	118.0
83.067383	100.0
90.576218	11.0
92.523819	11.0
95.074715	98.0
96.082199	448.0
97.5765	21.0
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105.242928	11.0
109.066711	109.0
110.05896	157.0
121.102898	98.0
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122.065796	82.0
124.020508	53.0
124.075867	527.0
125.997795	48.0
126.018951	98.0
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128.079575	96.0
132.522034	11.0
133.681702	11.0
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150.054794	116.0
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165.091309	131.0
166.29422	11.0
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198.02449	161.0
203.147171	97.0
208.886505	11.0
210.405594	11.0
217.425354	11.0
218.032547	134.0
245.936539	11.0
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287.350037	11.0
349.165283	77.0
365.481262	11.0
448.289093	11.0
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480.753479	11.0
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594.68866	11.0
619.015564	11.0
620.047607	11.0
631.756592	11.0
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683.62384	11.0
700.530396	11.0
704.643311	11.0
755.386536	20.0
793.689514	11.0
798.865784	11.0
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856.252625	11.0
856.859314	11.0
970.937012	11.0
1007.546143	11.0
1160.710327	11.0
1176.342041	11.0
1183.094971	11.0
1249.309692	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218165
PEPMASS=604.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 487 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1
INCHI=InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3
INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218165
SCANS=6682
38.960209	25.786598
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84.462448	30.283962
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158.069717	76.645737
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224.081726	188.485962
240.074524	180.49118
265.108551	185.921173
268.062164	32.87085
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268.090607	43.788166
268.108429	28253.533203
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268.593292	10.409879
268.80954	23.863047
269.162445	29.824373
269.298309	12.206971
269.433411	35.77784
269.632782	23.346645
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270.127014	31.499054
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282.122284	193.996063
282.159485	122.417076
292.106415	86.928696
293.114532	334.214325
296.139801	1118.38855
309.086823	336.897278
309.131409	181.114227
337.13324	275.074829
347.099335	56.173462
359.144135	75.037521
359.152557	154.944443
402.191711	3635.159424
402.218719	29.160086
443.142975	22.917011
494.155884	98.124657
495.161194	166.982559
586.206787	510.162415
587.181213	23.965132
604.21344	1496.219604
604.236633	18.546227
604.247375	46.522755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218166
PEPMASS=626.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 487 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=XXZMEWSVYJHVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218171
SCANS=6688
43.029369	72.001236
69.046997	35.809803
72.080383	101.209251
74.096863	144.298721
77.038239	953.135315
79.054451	166.556091
91.054588	1128.106445
92.061707	40.849503
93.070122	1587.856079
94.039795	275.172485
95.059967	96.461121
97.019455	59.418201
97.076027	46.986717
99.091331	138.236282
103.05439	4913.206055
103.067551	84.289803
104.047974	225.23941
104.058853	133.113434
105.064415	101.972115
105.069916	1607.391235
110.071411	81.22541
111.067017	688.94342
112.031021	174.215256
113.014496	71.142509
116.049469	126.076797
118.065514	969.480591
118.070358	41.828651
119.072876	3091.256348
119.08474	142.850647
122.071663	264.078979
123.066925	383.516876
130.980911	3524.937744
130.992935	158.288773
131.087265	95.449944
132.978363	312.512848
132.99617	203.709183
133.043823	49.314785
135.063614	121.193581
136.085938	208.387863
137.082611	2162.704102
139.031647	142.163742
139.09816	1508.637695
142.064529	138.521561
144.081741	63.192295
144.996704	99.640739
148.00737	486.280121
148.990524	78.515823
149.080627	28.49419
151.097565	557.624268
151.109848	43.532394
157.991074	1746.310547
158.00148	92.154839
159.989502	394.115326
160.009125	47.525215
160.07637	34.736542
165.113724	882.215515
167.129333	1880.235596
171.092346	86.659935
172.006454	237.370651
173.04895	49.997131
176.001129	222.484192
179.132721	82.79895
183.013519	73.170631
186.061493	53.93639
187.067184	164.86853
195.076843	68.976372
209.0242	46.212288
210.025986	70.564453
213.113388	104.73996
214.078659	199.360321
221.028137	66.371918
223.043747	56.634769
230.048599	130.222733
235.028458	89.53347
235.037369	120.024818
240.135818	110.638916
241.144409	1079.450806
241.154053	30.616997
250.054291	10547.952148
250.07106	70.777588
251.655334	25.882236
252.039139	16.717104
269.176361	3139.119629
269.190399	166.081909
309.125092	82.288513
388.144928	1270.60376
388.177948	22.087608
416.17572	20474.576172
416.199615	283.508942
416.229431	15.599628
416.247803	21.696054
417.334076	14.008599
417.467621	29.607321
417.587433	12.292315
418.196289	142.849884
419.448822	20.969006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218172
PEPMASS=375.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iguratimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc2c(=O)c(NC=O)coc2c1
INCHI=InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
INCHIAUX=ANMATWQYLIFGOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218172
SCANS=6689
57.021141	31.058613
109.052994	46.618004
120.045776	40.464714
129.072006	45.863533
148.037598	32.801674
155.072311	120.833794
166.063553	65.322258
167.072067	117.030769
182.060852	157.819092
183.068848	330.926178
195.067291	39.364975
210.054718	148.772797
211.086273	144.604599
222.05246	50.863304
223.063782	91.567146
240.092224	20.372099
251.058228	81.709229
251.082291	153.566025
267.075439	1972.30957
267.086029	75.93454
268.084259	2273.980225
277.056946	69.162361
277.061676	280.981689
347.070709	2142.143311
347.131348	14.808323
357.052979	135.44519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218173
PEPMASS=304.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piroheptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C
INCHI=InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3
INCHIAUX=NKJQZSDCCLDOQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218173
SCANS=6690
56.049252	68.169403
58.065548	7297.313965
91.052689	346.674774
96.080376	116.564926
105.069771	454.504944
115.052574	133.599167
117.071404	164.050339
128.061432	74.854637
143.086136	95.729095
152.06366	73.859589
156.092758	45.838127
191.083038	171.64711
202.077835	70.556519
216.093506	66.395309
217.10199	198.379211
230.10965	262.07901
244.126129	180.134674
247.149109	713.825073
257.131195	38.194466
259.148987	482.146362
304.20517	298.887238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218174
PEPMASS=365.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL93039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24)
INCHIAUX=BMCBJKLELCZGBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218174
SCANS=6691
60.044945	33.949146
249.101212	116.396751
277.097656	76.301315
287.115692	49.712463
303.152679	69.904167
305.128143	514.553894
307.109589	68.976166
319.141571	75.196114
320.151611	332.887115
321.151581	45.929756
321.17453	19.167408
347.179047	54.441154
365.185974	1455.607544
366.211914	35.005238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218175
PEPMASS=451.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15076586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1
INCHI=InChI=1S/C18H15F5N2O4S/c19-11-2-1-9(18(27)24-10-6-12(20)17(23)13(21)7-10)5-16(11)30(28,29)25-4-3-15(26)14(22)8-25/h1-2,5-7,14-15,26H,3-4,8H2,(H,24,27)
INCHIAUX=LHEGGKPNLCWCBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218175
SCANS=6692
20.196169	11.0
20.456747	11.0
28.861446	11.0
29.434647	11.0
33.412128	11.0
124.087944	11.0
126.754425	11.0
127.005646	101.0
149.959442	20.0
176.429825	11.0
205.446594	11.0
240.504517	11.0
252.637451	11.0
309.094177	11.0
348.808044	11.0
587.823486	11.0
628.124268	11.0
695.099609	11.0
696.7901	11.0
738.472534	11.0
828.197632	11.0
867.043884	11.0
870.135986	11.0
925.701538	11.0
1083.627563	11.0
1097.631958	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218176
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3
INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218176
SCANS=6693
56.115116	99.0
58.156986	11.0
65.00705	11.0
75.044373	97.0
78.048042	87.0
81.079536	124.0
85.010529	433.0
85.021065	15.0
85.662369	11.0
85.890739	32.0
91.054558	459.0
95.051315	88.0
106.041451	135.0
108.05806	89.0
109.701805	26.0
116.062202	372.0
118.038368	124.0
120.05703	114.0
121.102158	102.0
123.045662	109.0
129.071533	180.0
130.039612	40.0
131.048111	128.0
133.027878	110.0
135.026123	143.0
136.051971	396.0
137.077896	101.0
138.067123	64.0
139.037933	285.0
143.050827	189.0
145.064728	1032.681152
145.890793	14.0
148.049957	130.0
150.521576	11.0
151.077026	90.0
153.056396	94.0
154.063324	404.0
155.379318	33.0
158.072998	230.0
159.044037	89.0
159.079788	638.0
161.059021	281.0
166.063278	386.0
169.085358	71.0
173.059479	867.529358
174.069977	196.0
179.072372	110.0
181.086258	1800.0
181.09993	96.0
182.39151	39.0
182.510315	21.0
184.582794	11.0
188.082581	3911.493896
188.116058	11.0
189.039169	81.0
189.05394	636.0
191.102692	99.0
193.068283	95.0
203.112045	88.0
204.078201	1119.9646
204.944885	45.0
205.473618	11.0
205.924133	13.0
207.00737	11.0
207.04805	67.0
219.102188	1771.092407
219.133865	61.0
220.095123	41.0
220.199997	11.0
222.068436	93.0
224.083466	117.0
232.265686	11.0
299.124878	64.0
310.119446	98.0
1053.052856	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218177
PEPMASS=515.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218177
SCANS=6694
42.033886	94.089096
58.063564	46.92889
70.065483	587.905518
82.07251	72.492256
121.04425	115.034866
145.025146	134.468002
150.069122	135.259033
151.036301	170.983871
169.044846	189.706406
171.041336	765.314331
186.049484	101.940567
189.052155	417.641052
193.050476	262.750214
200.068176	123.635925
206.058411	28332.007812
206.144714	11.848608
207.08934	78.748184
217.058167	603.042358
219.065918	1062.247803
241.093506	585.437622
246.076416	53.748096
247.086105	169.000275
253.014084	405.206055
261.100983	1567.137817
261.113403	175.117706
262.108398	2353.646729
262.13266	88.426147
296.056091	1672.553101
515.124451	5066.006348
517.117981	265.774384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218178
PEPMASS=535.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218178
SCANS=6695
175.073517	125.327263
198.061249	105.494026
352.095764	209.439438
391.106537	67.89679
392.092682	344.32605
535.150574	523.328308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218179
PEPMASS=513.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218179
SCANS=6696
121.050682	122.871918
133.050232	377.487244
133.058731	123.508438
135.067566	188.927307
148.061447	227.906097
160.061752	498.832977
175.072342	14057.27832
175.088974	75.153618
176.765854	24.897448
177.101196	67.367378
178.031891	7722.071777
180.027817	225.213333
352.059814	81.239288
352.078918	131.799225
352.097839	21485.505859
352.119904	327.660126
352.134918	46.594112
354.082825	155.864075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218180
PEPMASS=349.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANA773 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21
INCHI=InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)
INCHIAUX=HOOMGTNENMZAFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218180
SCANS=6697
43.018181	185.0
57.033001	114.0
69.034149	543.0
70.290756	29.0
71.048615	134.0
77.289528	11.0
81.032867	140.0
81.104988	64.0
99.047668	94.0
119.738876	11.0
128.322372	11.0
151.633514	11.0
159.066666	196.0
191.002075	381.311188
201.485779	11.0
223.134628	59.0
225.043732	100.0
231.643768	11.0
236.043701	11.0
371.0578	11.0
397.64505	11.0
614.235962	11.0
901.981689	11.0
924.746033	11.0
970.538635	11.0
986.752502	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218181
PEPMASS=327.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANA773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21
INCHI=InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)
INCHIAUX=HOOMGTNENMZAFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218181
SCANS=6698
22.103258	65.0
29.092253	139.0
32.01445	121.0
33.856628	65.0
36.740311	74.0
39.024296	125.0
39.031166	53.0
41.038395	65.0
41.509605	21.0
43.012478	11.0
43.018204	2290.0
43.024509	152.0
43.028957	226.0
43.054718	109.0
43.072239	28.0
43.983047	148.0
53.03899	300.0
55.019138	152.0
55.028614	401.0
55.032108	116.0
61.027809	93.0
68.024719	90.0
69.033508	6169.385254
69.046692	63.0
69.181175	38.0
69.599838	26.0
70.110474	64.0
71.011551	71.0
71.04892	457.0
71.834496	22.0
71.989426	277.0
73.040207	92.0
79.649055	40.0
81.033386	413.0
83.04834	177.0
90.129463	79.0
92.401093	11.0
94.099747	11.0
96.984291	76.0
97.051262	2302.829346
97.470573	38.0
99.000984	3352.0
99.043755	1961.373657
101.060112	231.0
105.870079	56.0
108.043373	122.0
113.364059	20.0
114.011963	592.0
114.018852	101.0
120.427307	11.0
140.981567	133.0
141.022995	11058.982422
141.032471	180.0
141.052444	109.0
141.084152	12.0
141.661179	26.0
141.911789	20.0
142.02034	323.619415
142.333069	26.0
142.374298	26.0
159.008392	12.0
159.064697	2053.228027
160.803772	15.0
168.991425	80.0
169.018036	18865.585938
169.030228	51.0
169.040436	84.0
169.130295	11.0
169.275345	67.0
169.884827	25.0
170.014267	739.61084
170.136719	12.0
170.677979	11.0
171.769257	67.0
172.276001	34.0
172.537903	31.0
172.731888	13.0
547.461487	11.0
629.557922	11.0
811.486816	11.0
933.305481	11.0
1178.688354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218182
PEPMASS=401.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218182
SCANS=6699
42.034405	70.382233
44.050098	101.82663
55.017883	643.47876
55.054703	311.80484
56.050354	302.113617
57.033672	64.232269
67.042114	111.603516
67.054276	201.270996
69.056389	62.64534
70.029015	2161.759277
70.06485	67.997505
71.059776	62.543129
72.045723	98.685722
75.023376	73.911087
80.049828	185.508377
82.06543	905.322144
85.040718	66.260612
87.053925	133.901962
95.028915	563.557678
96.080078	289.029327
97.039314	87.313065
97.075569	80.047745
98.096039	270.535522
99.055275	1492.770752
106.065338	100.610878
109.0448	1341.400879
109.089386	145.02095
110.060936	81.567261
110.095764	89.096512
111.104691	94.293655
113.039955	156.438705
113.070488	144.599289
115.053307	69.268242
121.045311	246.374207
123.009315	74.650749
123.02417	11354.978516
123.033257	227.325912
123.060265	218.159256
125.071144	4981.855957
125.080956	142.260269
125.086609	69.608482
133.044312	109.111099
135.061096	778.366638
135.091843	67.456421
146.053436	237.539017
149.039337	94.322464
149.071365	1866.564941
153.069351	254.944611
159.061859	65.614792
161.075592	423.915863
163.055817	307.413971
163.091537	344.18573
173.075882	298.974152
177.071381	389.104919
189.093445	77.494843
190.098755	28.453951
191.086212	1735.355591
194.092255	11385.608398
194.105179	118.140938
206.095963	184.933716
234.128937	5727.888184
234.139664	66.748001
259.124573	1698.994019
275.118927	75.709595
277.088593	56.071686
277.134491	33271.871094
277.153076	230.361679
277.894592	14.501963
278.11969	98.334549
278.255829	24.30024
278.37149	16.875624
279.152557	57.938702
401.197723	1157.214478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218183
PEPMASS=423.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218183
SCANS=6700
123.025467	127.959587
191.087494	66.132614
234.128693	568.855225
299.112152	134.453293
423.178619	227.434174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218184
PEPMASS=421.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218184
SCANS=6701
41.026321	63.637531
42.034969	109.637321
43.018463	142.508392
44.049927	621.983826
54.033623	60.373917
55.018127	189.860321
55.054474	274.375885
56.049603	3029.896973
56.054852	145.7164
58.064854	486.091217
59.049198	3918.349365
59.111652	14.33357
65.038712	163.602737
67.041832	177.035767
67.053703	124.849968
68.049934	1174.435059
69.033638	89.036659
70.065216	358.467102
72.043991	156.329346
72.08065	86.539345
74.059959	2402.433838
79.01725	74.786324
79.054985	225.632172
81.032387	275.117401
81.069809	282.196533
82.065178	1845.737793
82.404099	13.775034
83.062088	54.805817
84.080978	1562.05835
84.093254	61.211975
86.059807	232.186142
91.053848	468.29538
93.069603	63.274406
95.049164	311.285522
100.075851	2505.210938
102.091316	289.609467
105.070557	122.896538
107.013412	55.162033
107.049255	556.611023
108.080742	199.385254
109.028374	581.682678
109.064194	201.858337
110.036423	742.715454
119.048195	308.734009
119.085663	133.102081
121.028152	291.852203
121.0401	71.355263
121.064507	391.605408
123.043846	578.696533
131.048706	102.498993
134.037613	53.873123
134.058441	23.088615
135.007706	172.426208
135.044418	739.088684
135.080032	65.668388
136.017105	80.928726
136.07489	193.205826
137.023056	2345.796387
137.058517	371.729614
145.06366	197.477386
147.043716	493.735535
147.08107	264.788727
148.075089	209.222946
149.021591	252.640228
149.032104	18.173603
149.048325	106.200676
149.059708	543.015686
152.035248	84.883705
152.072479	36.367573
155.058411	101.748451
162.028778	98.383949
162.055725	126.87825
163.039108	284.034393
163.077133	84.028206
164.032318	82.1157
164.071716	381.102722
168.07724	436.276886
172.074112	133.86203
173.060425	126.736732
175.075211	271.020935
179.056671	135.578537
180.064819	624.010498
180.081268	44.703556
181.085388	893.77594
188.069931	142.364578
190.085709	603.956665
192.065552	7290.796875
192.077408	56.674976
193.085495	80.310143
194.082672	247.064011
194.093155	61.431717
195.067078	69.785545
205.085678	210.338867
206.053635	43.479626
207.101288	3324.150391
207.115417	47.047543
209.091965	213.06395
209.121063	83.269966
210.07579	1456.338135
218.081314	5402.556152
218.092682	58.17411
220.097397	381.310089
224.092407	73.716492
235.10791	831.261292
235.121094	43.076096
236.09198	5167.190918
236.995728	13.672578
238.126541	52.138355
250.108673	137.151398
250.142944	111.171089
252.088547	31.204777
253.117554	550.291443
268.153839	3071.069824
386.159973	969.742188
403.185577	29.421753
404.170197	1888.09082
421.197083	2018.328857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218185
PEPMASS=443.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218185
SCANS=6702
117.794487	11.0
138.013611	11.0
146.837051	11.0
200.795273	69.0
200.908798	39.0
200.942184	11.0
217.08342	104.0
263.914429	11.0
319.619873	11.0
384.131775	82.0
426.519806	24.0
443.163177	11.0
443.182465	287.271606
642.948181	11.0
817.816467	11.0
1242.399292	11.0
1257.837036	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218186
PEPMASS=310.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIPHENIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218186
SCANS=6703
20.698982	11.0
91.055283	906.489685
91.069786	30.0
91.317268	27.0
98.096466	234.0
103.629318	11.0
112.111679	61.0
124.10894	11.0
127.05262	123.0
129.07016	599.0
130.742645	13.0
131.602463	29.0
138.945114	20.0
180.16272	11.0
198.996613	11.0
223.947113	53.0
292.208008	623.254822
361.977356	11.0
421.765015	11.0
436.194641	11.0
480.967316	11.0
520.075073	11.0
537.802856	11.0
653.745789	11.0
661.672668	11.0
669.1922	11.0
690.172546	11.0
690.832825	11.0
843.016296	11.0
860.747314	11.0
1113.423584	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218188
PEPMASS=397.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etonitazene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1
INCHI=InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
INCHIAUX=PXDBZSCGSQSKST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218188
SCANS=6705
42.033775	216.428558
44.049755	5510.577637
44.05579	104.33033
45.049976	118.141273
56.049213	147.909973
57.057289	95.451393
58.065628	380.155579
70.064934	543.06488
72.080856	12072.083984
72.089989	156.370865
72.684372	25.324978
77.038788	502.659332
79.05381	110.990883
84.079742	40.347488
86.096138	1086.034912
91.056007	104.584877
99.831512	47.497753
99.967094	20.672754
100.09523	71.544357
100.100082	41.362652
100.111984	31059.853516
100.124565	280.629608
100.30217	33.078289
100.742088	14.122479
100.798782	14.864141
100.819496	35.295979
100.868752	10.30058
100.890572	28.815514
101.108482	177.72937
103.054535	94.027245
106.970772	53.236427
107.049255	15990.363281
107.060982	198.83107
121.065392	104.198364
130.054306	63.409496
132.068573	51.883602
133.065063	93.511955
135.080658	3729.753662
148.087173	67.772568
149.093948	79.456184
156.0672	235.687408
250.10643	210.471588
250.113983	142.59613
275.149841	124.486259
278.141327	1499.522217
296.10144	197.19516
298.118164	33.444084
312.135071	175.81424
324.132416	999.744873
324.146271	259.249847
351.232208	64.202728
397.223328	1781.034058
399.340607	13.780641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218189
PEPMASS=411.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflorasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3
INCHIAUX=WXURHACBFYSXBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218189
SCANS=6706
29.707951	11.0
31.040888	11.0
61.043762	79.0
62.902035	11.0
65.876099	11.0
66.034264	129.0
130.437531	11.0
140.787689	11.0
147.082657	93.0
170.727234	11.0
431.170807	11.0
488.075165	11.0
501.096313	11.0
547.211609	11.0
566.647705	11.0
809.340698	20.0
862.111755	11.0
932.557129	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218190
PEPMASS=316.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1
INCHI=InChI=1S/C19H17N5/c1-12-4-2-3-5-15(12)17-11-22-18(20)19(24-17)23-14-6-7-16-13(10-14)8-9-21-16/h2-11,21H,1H3,(H2,20,22)(H,23,24)
INCHIAUX=HGTQWWLZJRVGBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218190
SCANS=6707
79.055252	61.144501
103.053841	267.871735
104.048744	119.189545
105.069748	118.350197
114.732002	14.662508
115.054466	697.956909
116.050034	151.787064
117.057251	295.760437
120.080498	26.309069
128.049896	475.270599
130.06514	668.807739
130.077118	25.989714
131.058899	37.38443
131.064301	52.099812
132.0672	562.734863
132.079849	133.29245
133.074463	75.469086
134.060242	59.551559
143.060287	119.111992
145.076218	30.991335
155.060638	324.87677
157.074509	88.887375
167.060364	22.343332
168.056046	47.229141
170.073212	27.181011
172.08606	145.978516
174.102493	102.258904
181.059433	45.985607
182.072525	257.529236
184.074173	64.240089
199.098389	588.763428
199.107224	33.302769
207.065094	59.093376
272.119904	56.026016
299.129059	94.722946
316.156647	1816.01709
317.154175	87.211731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218191
PEPMASS=530.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nilotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1
INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218191
SCANS=6708
132.068207	23.462637
243.076157	51.951843
246.089981	54.925919
259.096039	84.478607
260.10495	472.983032
261.113586	620.645813
289.108276	7538.630371
289.125061	47.411121
289.130615	54.50547
289.154541	18.98369
289.878937	10.828722
290.101044	149.026291
290.405975	12.413764
307.120544	149.287109
510.190216	57.321915
530.191895	2794.441162
530.22467	33.002224
531.080566	31.287067
532.207397	23.738937
533.573669	14.710176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218193
PEPMASS=461.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-135585 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
INCHI=InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3
INCHIAUX=TXNPQZGSVXLGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218193
SCANS=6710
42.034073	533.283508
44.014015	54.924332
44.049271	161.471252
57.157879	11.254404
59.049427	266.946411
68.048386	60.842697
84.043961	799.789246
91.053749	410.536499
96.044144	174.198044
105.071365	49.857937
115.054672	392.049316
117.06987	1591.941528
119.086166	213.58403
128.062408	481.33136
131.046997	24.430885
131.085327	248.035278
141.069717	547.390381
143.084946	1201.52063
143.09671	49.691994
153.06958	741.906982
155.049164	117.82074
155.085892	1129.418579
159.115967	328.672913
167.084503	157.313522
168.080109	97.950706
169.064819	689.908203
169.08876	273.934418
171.080521	677.612427
171.116455	172.53949
183.079391	36.215828
184.075302	36.911411
184.112076	1139.500366
186.085907	36.034096
186.091431	175.641586
194.093155	111.277946
196.076431	90.131889
197.077576	111.483849
197.083832	248.064346
210.091797	206.839966
212.106888	32480.15625
212.116516	212.127853
212.124283	159.988724
212.132599	59.216278
212.312866	20.903431
213.082489	54.61277
213.102036	34.529999
213.510605	12.005926
213.805908	36.572006
213.891937	27.726944
214.123535	188.010025
214.542267	14.812037
229.133743	110.849442
241.133316	2698.543701
274.125458	69.85051
344.188843	142.780533
359.212097	2313.2854
359.241302	49.427273
370.213104	52.356777
384.220642	53.029743
399.24234	218.248322
403.202942	448.385895
443.229858	32.537216
443.234863	106.611473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218194
PEPMASS=435.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunisolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3
INCHIAUX=XSFJVAJPIHIPKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218194
SCANS=6711
43.017628	106.588211
55.017807	301.957733
55.054733	82.605469
57.03352	76.383415
59.049278	249.982849
67.053925	68.310379
69.034126	94.641701
71.049667	32.039951
77.039131	92.665947
77.044418	38.290352
79.05323	91.089531
81.069939	264.952057
83.0494	71.710678
87.04435	92.329834
91.054146	280.184784
93.069397	166.698166
95.049362	125.039543
97.026611	49.183182
97.06514	68.467392
101.023926	79.552689
105.070251	367.233002
107.049309	89.132172
107.085327	130.664047
109.063652	33.379913
111.043167	29.775841
115.039581	181.460358
115.053284	80.734711
117.070061	368.861328
119.046623	48.375477
119.085297	122.632088
121.065102	1989.909912
121.074097	64.513481
123.045479	49.54837
123.081978	37.79604
125.06028	101.133156
128.061737	192.973099
131.084976	191.581909
132.056213	64.721413
133.065506	145.5
134.104248	42.464466
135.080933	254.246567
137.060501	45.663918
139.055145	145.853714
139.076004	53.389717
141.068909	33.562023
142.074493	52.55965
143.08606	242.115097
144.057785	61.205463
145.064316	304.167023
145.101425	128.985489
147.080444	881.999268
149.096649	64.518913
151.073166	76.038521
155.061295	54.94902
155.071136	50.28503
155.085648	77.193092
157.100037	80.118797
159.080582	123.572174
161.058807	84.823143
161.096252	159.160233
163.076187	128.856064
165.071075	183.480743
165.088943	81.24662
169.064301	52.378811
171.080505	724.1203
173.096939	137.032227
179.07254	43.05706
179.086899	97.008644
180.091187	103.4813
181.065964	75.847534
185.096436	133.805008
191.087036	112.322945
195.079895	51.440472
196.11972	86.609413
197.096497	276.321625
199.102982	55.435223
199.111023	97.298569
205.097931	92.306732
205.101334	122.786026
207.081955	24.307657
207.117996	87.218018
208.086777	202.731644
209.0914	286.482178
209.098709	140.264511
209.129013	66.139534
210.107498	72.15184
211.111176	250.451035
213.127258	184.638367
216.092972	37.488838
219.079483	51.965084
221.094788	92.816925
221.130539	76.817436
222.104858	95.066498
223.111313	428.486298
225.127029	369.802734
231.11824	39.568569
233.097015	26.432344
234.105347	149.515472
235.112762	342.468323
235.147995	47.665874
237.09259	88.982193
237.123779	210.164734
238.13414	74.396248
239.148727	46.325264
245.096466	135.819412
247.115311	77.110138
247.147324	46.049526
248.118271	163.796936
249.126099	280.872711
251.141098	298.288147
253.121994	35.022335
259.110809	47.217606
260.11908	100.904488
261.126251	249.306946
263.102295	74.351547
263.142273	505.068848
263.148529	67.267479
265.123077	65.006676
265.156952	106.527161
267.139099	27.120577
273.128143	80.367638
275.142059	346.64566
276.116425	26.25543
277.123566	61.859985
279.139008	211.425613
281.154083	133.143921
283.148621	132.462494
285.12442	43.687267
288.114716	88.206497
291.139221	44.299431
293.149963	25.512569
293.156708	117.878014
303.139618	202.174072
311.159821	36.920959
321.138824	24.849541
321.149353	199.05925
339.15918	33.267246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218195
PEPMASS=448.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2
INCHI=InChI=1S/C27H18FN5O/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19/h2-12,15-16H,31H2,1H3
INCHIAUX=BCNAPHWOUDETDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218195
SCANS=6712
20.340414	11.0
32.90567	11.0
42.03442	383.247375
45.477741	73.0
56.050198	677.0
72.492249	183.0
82.90699	119.0
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83.042419	348.632172
83.060402	39126.0
83.07106	335.0
83.323662	21.0
83.329399	20.0
83.438393	22.0
83.563805	53.0
83.632179	72.0
83.646545	11.0
83.72126	50.0
83.796005	36.0
83.883728	12.0
83.925446	47.0
84.059006	472.029236
84.142853	11.0
84.152939	48.0
85.079002	21.0
85.158699	34.0
85.833984	60.0
87.621323	16.0
104.048637	122.0
129.04538	717.0
129.051071	70.0
130.365784	11.0
147.050278	113.0
182.070526	134.0
190.068451	128.0
191.067963	147.0
202.539429	11.0
238.06044	96.0
263.060364	129.0
294.223053	11.0
366.101501	1661.012451
421.142731	22.0
431.810242	11.0
434.143646	101.0
448.15448	268.01944
695.016785	11.0
855.667725	11.0
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908.578552	12.0
915.9599	11.0
947.987549	106.0
1117.856445	59.0
1260.484253	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218196
PEPMASS=423.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3
INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218196
SCANS=6713
43.018246	93.403244
67.053719	93.185173
83.049774	69.247261
93.069435	121.422775
109.066437	81.486725
121.063889	170.217102
135.081985	76.011002
143.085434	52.821297
159.080444	111.277504
189.0905	98.233177
239.143173	78.588249
249.127838	47.666862
325.18103	109.347702
423.219849	188.350174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218197
PEPMASS=427.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-NAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1
INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218197
SCANS=6714
44.05032	212.339752
70.027824	127.241119
77.041412	42.67942
79.05426	117.206978
105.069939	3116.796143
105.742889	19.190163
120.078445	42.868313
122.097382	242.21373
127.054688	3088.262451
127.068588	30.668106
145.065292	353.063843
146.095367	84.633858
155.055634	29.898178
155.060928	1166.689575
170.094131	41.406796
191.015472	1242.757446
191.118042	240.487411
192.021744	49.560349
234.051102	13.398129
234.058411	397.206421
260.04071	65.288887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218199
PEPMASS=454.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218199
SCANS=6716
55.053944	87.374756
77.037392	42.377319
91.055519	80.205841
98.999214	30.300379
103.053909	37.569798
104.049911	27.516289
104.056648	37.717808
110.999107	119.340637
113.020523	34.77787
115.053879	126.530212
116.061707	31.552549
117.057365	305.177948
117.071045	171.491196
117.076408	60.745815
125.015045	198.722458
126.011482	157.942581
127.012032	48.851551
128.050842	67.674942
137.015381	34.083931
138.010773	699.827637
138.995102	27.567919
139.03096	25.679592
140.007935	67.011269
143.072708	97.916809
144.080719	605.001526
145.087906	738.250488
151.019119	38.006371
151.031708	35.189049
152.026794	85.76931
164.025482	46.221115
165.035583	25.176146
166.006348	98.212692
168.001862	60.503143
168.01619	32.309322
180.046494	51.413975
180.057251	2241.717285
181.226761	11.587907
188.107147	174.351273
207.576721	44.708889
207.815536	13.130557
207.927231	27.54414
207.947098	18.738396
208.010757	11.736754
208.01915	63.493546
208.034088	17.457796
208.042313	99.034515
208.052307	50299.800781
208.069168	314.374939
208.176331	21.000126
208.186844	35.349445
208.385315	30.746647
208.469086	22.273565
208.47934	38.132236
208.644394	16.52836
208.86084	14.162583
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209.161942	11.459994
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209.322739	27.41733
209.429245	12.371061
209.455063	19.444151
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210.028458	15.205854
210.049316	9646.962891
210.062042	187.033508
210.243866	21.566273
210.690628	16.363089
210.792847	13.37115
211.576096	21.854771
229.170364	60.936741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218200
PEPMASS=363.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-96988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
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INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218200
SCANS=6717
39.023315	74.010376
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139.03923	191.165085
143.084	149.944092
144.057571	62.251179
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148.050751	72.503677
149.096054	42.94289
151.039154	738.317017
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153.054398	211.87355
157.064743	92.821777
157.103073	89.512085
161.059937	109.661331
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167.069992	159.44368
167.080444	85.086815
169.101303	117.035744
175.075562	71.45755
176.081604	110.263206
179.069824	3820.605469
179.084503	68.6381
193.085358	507.212891
194.093155	1332.80188
201.056549	41.234142
203.107437	665.860657
245.11705	1061.36084
257.117462	335.949219
257.153625	227.656708
267.134705	120.136513
272.141632	181.102463
285.1492	7805.606445
363.194336	432.993378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218201
PEPMASS=536.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CORT-108297 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCC12Cc3c(C=C1CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)n(-c1ccc(F)cc1)nc3
INCHI=InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3
INCHIAUX=SLKURXRZHJOZOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218201
SCANS=6718
41.038815	179.680878
42.034176	175.828339
59.049377	962.240662
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80.049812	419.924316
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105.06913	405.747589
106.064255	257.355743
109.044937	352.632782
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118.065384	1275.904419
119.073303	2024.588379
120.081253	568.92395
122.039963	499.612823
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127.034645	1000.360046
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131.06012	361.891785
131.073914	969.54657
132.07959	1615.346924
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142.063873	414.800079
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212.074051	806.724304
212.086227	1621.362427
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226.090378	1267.829224
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238.014862	868.070618
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240.094223	383.804108
240.105301	25484.496094
240.11673	284.8284
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254.095779	122.148705
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255.091019	138.699585
255.105164	151.272614
255.125549	551.474243
263.097443	179.706482
264.03009	248.415405
264.104401	614.941467
265.113525	2891.818848
266.109436	3448.676514
266.122101	512.576782
268.124176	15002.483398
269.144897	213.170029
271.12204	272.623779
280.124664	5520.611816
285.140228	121.816444
290.0466	638.823975
298.134491	1594.226318
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299.155121	1484.731689
326.168396	1357.798462
412.143951	532.601318
413.150757	1709.783081
461.093475	1840.901367
461.113403	120.10643
470.120605	214.944077
476.079498	164.022583
476.105499	22785.384766
476.127136	316.219116
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477.112823	23766.443359
490.097778	122.156494
490.120697	11612.130859
535.971985	178.463043
536.013428	150.966217
536.122314	279.6586
536.163025	154809.21875
536.189697	6133.425781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218202
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalbuphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2
INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218202
SCANS=6719
37.00816	141.275269
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229.085587	982.774292
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340.171387	97.252571
340.191193	74657.0625
340.212677	932.504333
358.201508	8368.738281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218203
PEPMASS=327.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANA773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21
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INCHIAUX=HOOMGTNENMZAFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218203
SCANS=6720
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612.243958	11.0
676.08374	11.0
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1204.689209	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218204
PEPMASS=401.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
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INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218204
SCANS=6721
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278.193573	65.560646
278.206665	11.0
279.129578	19.12734
279.33429	35.484013
401.199524	1170.766968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218205
PEPMASS=416.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162939 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C20H23ClFN7/c1-3-29(4-2)20-23-10-9-17(27-20)24-11-14-5-7-15(8-6-14)12-25-18-16(22)13-26-19(21)28-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24,27)(H,25,26,28)
INCHIAUX=XXZMEWSVYJHVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218205
SCANS=6722
43.016319	57.70166
43.028217	37.051022
52.018398	35.520359
55.028835	33.475323
69.044273	122.462517
71.059975	71.805969
72.080818	93.371315
74.095703	102.464485
77.038506	747.417358
79.054459	110.148743
80.048332	223.48056
81.043823	62.564331
85.024384	29.119841
91.044052	26.173077
91.053856	1214.695801
93.069633	1603.171509
94.039452	402.64151
97.075829	36.857452
99.090691	53.513687
103.053802	4988.351074
103.062843	59.252186
103.967911	47.943932
104.049187	186.051102
104.070999	41.248703
104.078545	66.441917
104.711723	21.135138
105.069702	1883.575806
108.05442	115.701744
110.059555	94.098122
110.071716	55.705902
111.06636	415.231812
112.031456	74.208969
113.014328	113.411362
115.02932	56.322563
116.049004	56.008297
117.05394	76.681488
118.064796	845.449402
119.072227	2771.060791
119.089684	53.434326
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123.065453	553.830261
123.079887	237.577469
130.980026	2897.097656
130.991409	50.901428
131.083588	80.4636
131.977661	80.79184
132.977188	131.290237
132.997101	142.965912
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137.081955	2496.789795
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142.064926	114.840858
144.080948	95.844337
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150.001602	69.387688
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157.991104	1540.765991
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162.070511	41.893124
165.113754	926.214783
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167.0616	40.922245
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170.081375	50.078014
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176.003311	231.551437
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183.013474	84.565674
187.065659	82.931435
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194.073288	39.299084
197.047211	20.349678
200.060654	46.521427
207.011703	81.999496
209.028122	132.174072
214.078278	123.442169
221.027176	25.689825
223.042572	50.715046
227.129105	55.170723
230.047409	184.904663
232.043701	64.099152
235.027267	47.778145
239.129089	52.691246
240.136597	95.841751
241.144882	1124.218384
241.14859	37.33477
248.038193	42.610031
250.007339	16.750816
250.054367	10941.685547
250.064407	69.147064
250.071838	51.040253
251.07756	15.792729
251.422363	19.905077
252.064575	36.433105
252.071518	18.49058
257.174408	67.757103
269.164917	58.405727
269.176392	3017.092285
270.184723	196.20488
388.144775	1683.328979
388.165649	50.365105
390.139557	102.957863
414.161255	73.195404
416.133698	52.261963
416.157928	31.51491
416.175629	19730.880859
416.19989	72.168892
416.206207	33.368523
416.270081	30.407511
417.097229	23.781021
417.203796	38.346416
417.212097	18.096838
417.63147	19.963013
418.143555	31.966846
418.156464	17.754396
418.96936	14.610826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218206
PEPMASS=304.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piroheptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C
INCHI=InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3
INCHIAUX=NKJQZSDCCLDOQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218206
SCANS=6723
58.064915	3954.830078
58.082302	17.55937
58.115803	12.650936
77.038589	42.240578
91.053749	307.590576
96.08139	32.551708
103.053253	97.480766
105.069405	303.291809
105.074989	33.226128
112.112648	116.503319
115.053619	129.93808
117.06813	33.366276
128.061157	107.289711
131.083557	45.310108
152.063263	38.731079
155.086014	52.116272
166.07869	26.751284
167.085831	33.773132
178.077118	56.542747
191.086868	94.364601
193.100189	85.865562
202.078857	40.15258
205.109848	39.734779
215.08252	125.261162
215.088943	18.991322
217.096863	23.684025
217.101624	103.195564
219.119049	45.101505
228.087341	59.631512
230.109604	183.100983
231.118515	204.532639
243.108887	46.918213
244.123322	159.541107
247.148178	402.095764
247.155365	119.424278
259.148804	402.195312
304.205841	129.267181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218207
PEPMASS=365.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL93039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24)
INCHIAUX=BMCBJKLELCZGBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218207
SCANS=6724
45.033482	36.205009
144.042938	36.429306
249.102371	234.210617
287.121246	125.032471
299.117828	50.014709
303.149872	59.106346
305.127655	821.952393
320.15451	303.380585
321.159576	988.315186
347.177307	44.607571
365.185608	2279.658447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218208
PEPMASS=451.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15076586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1
INCHI=InChI=1S/C18H15F5N2O4S/c19-11-2-1-9(18(27)24-10-6-12(20)17(23)13(21)7-10)5-16(11)30(28,29)25-4-3-15(26)14(22)8-25/h1-2,5-7,14-15,26H,3-4,8H2,(H,24,27)
INCHIAUX=LHEGGKPNLCWCBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218208
SCANS=6725
43.019646	47.323547
53.039021	112.566185
55.055149	49.338921
73.044823	272.782257
80.049065	128.007584
82.065079	88.044441
95.029854	50.431602
98.05896	49.293774
100.05555	27.303959
122.01535	506.116364
122.023369	33.006603
151.03009	33.64212
175.11171	37.049858
186.986115	42.565529
205.082779	13.35742
224.033035	113.390137
268.036774	564.520386
268.045502	56.480606
273.177368	35.857838
284.038025	48.383038
284.043732	37.244209
304.048645	37.892902
349.028473	28.497433
361.026093	108.075768
387.042358	16.956802
413.059235	45.086254
449.248718	20.99342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218209
PEPMASS=421.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3
INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218209
SCANS=6726
67.055191	93.860329
73.034966	29.347734
85.009972	466.888916
91.054321	342.121033
107.084229	98.288261
109.100685	51.476357
115.053329	264.9841
117.070648	181.867889
128.061096	161.03624
136.050171	297.482574
137.061493	141.431824
139.040115	267.28125
145.065048	2040.181396
148.052536	476.042297
154.062119	1075.751221
155.05098	80.128654
166.062347	496.639313
173.058685	862.450745
181.085922	3786.688477
188.083466	5889.456543
188.105179	69.924004
204.077652	2169.04248
219.101791	3958.06665
249.148376	81.035385
309.110352	79.112404
325.14328	72.735435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218210
PEPMASS=515.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218210
SCANS=6727
30.760452	11.0
33.06245	58.0
41.03928	119.0
43.042248	156.0
55.05423	87.0
57.056725	130.0
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70.064972	804.0
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78.330132	11.0
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97.015488	11.0
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121.044266	284.0
129.044403	87.0
136.057953	31.0
137.063736	61.0
150.06955	106.0
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154.046494	150.0
156.062149	59.0
163.892426	77.0
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170.092636	40.0
171.041382	1108.504517
171.167679	26.0
175.72023	104.0
179.353134	11.0
186.052856	106.0
189.055542	12.0
189.072815	91.0
190.028564	156.0
192.043076	90.0
192.106201	83.0
193.056488	123.0
193.063034	88.0
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194.048508	93.0
194.07695	63.0
200.069031	204.0
200.076218	55.0
201.85965	88.0
202.400024	56.0
205.93457	34.0
206.058884	30311.705078
206.075317	411.0
206.157761	12.0
206.32016	40.0
206.563873	51.0
206.633865	25.0
206.800964	25.0
206.821289	48.0
207.198669	51.0
207.25972	12.0
207.501724	26.0
207.879715	11.0
207.88652	45.0
207.925018	15.0
208.269394	50.0
209.704346	37.0
210.100281	58.0
217.060364	486.821228
218.046326	92.0
218.877396	30.0
219.065353	1323.0
220.315735	37.0
222.479752	25.0
236.361526	11.0
241.094635	843.70813
242.106628	119.0
246.076843	113.0
247.085556	103.0
249.106689	78.0
253.014282	592.0
261.101166	2136.0
261.11441	78.0
261.29718	11.0
262.107269	2697.298096
262.119446	150.538956
263.102844	60.0
264.516083	12.0
293.099823	54.0
296.055695	1753.0
297.201172	42.0
336.086273	46.0
456.255157	72.0
514.24939	31.0
515.058228	26.0
515.124634	4249.330078
515.414734	12.0
525.2453	16.0
647.271667	11.0
648.470947	11.0
656.977722	11.0
669.614197	11.0
954.608704	100.0
1248.716431	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218211
PEPMASS=513.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218211
SCANS=6728
133.050842	816.451294
135.066574	270.280121
148.060867	213.483505
150.038406	289.30545
160.06073	435.065979
175.072784	16900.181641
175.090424	122.410591
176.06958	851.63208
176.338959	31.772831
177.187866	34.265541
178.019958	142.024567
178.031723	8402.94043
193.119781	46.256332
251.127441	91.637756
266.109863	78.13047
352.097443	26775.753906
352.119751	71.376823
353.071564	116.188026
353.08728	199.897919
513.165588	48.280121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218212
PEPMASS=535.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218212
SCANS=6729
36.759205	11.0
49.803009	11.0
59.061184	109.0
107.085854	100.0
118.489632	11.0
153.938629	91.0
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165.626175	11.0
175.069183	124.0
175.075409	71.0
178.033081	179.0
198.06189	91.0
199.068161	288.0
229.113678	110.0
243.058197	90.0
252.127625	11.0
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264.44455	11.0
272.722198	11.0
279.111206	80.0
293.134766	93.0
294.254486	11.0
295.117249	82.0
303.07019	68.0
309.12915	97.0
340.503143	11.0
353.082275	70.0
370.379608	20.0
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412.436829	11.0
429.580261	11.0
430.948547	11.0
524.986206	11.0
535.152588	129.0
537.150757	54.0
538.837463	11.0
559.833618	11.0
763.781433	11.0
995.989075	11.0
1002.661987	11.0
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1005.468811	11.0
1072.467041	11.0
1084.970947	11.0
1104.447266	11.0
1218.59729	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218213
PEPMASS=421.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218213
SCANS=6730
39.025848	115.232773
42.033978	317.215454
43.017452	53.354954
44.049408	719.417114
44.054008	154.072174
55.017715	352.944946
55.040337	92.114853
56.049252	3135.875977
56.065804	49.910511
58.06469	592.651917
59.049011	4279.141113
60.044056	71.806892
65.038414	126.686096
67.054161	85.297783
68.049133	1244.730103
69.03318	172.301834
70.065376	469.127106
72.079529	215.647888
74.059517	1935.96228
74.066589	13.401485
74.158455	25.900373
77.03875	298.333282
79.019318	120.482132
79.054504	245.286102
80.04911	121.226364
81.03302	62.841564
82.065033	2298.947266
84.080666	1795.157104
91.053635	527.204102
91.057472	107.267891
93.032448	163.237549
95.049255	607.67749
99.068245	109.553505
100.0755	3163.688232
103.051361	149.160492
106.064781	97.554695
107.048912	398.426361
108.044235	55.631973
109.028641	676.013367
117.070999	156.769623
119.049263	265.492371
121.029243	74.713554
121.064804	534.355347
123.044258	579.033508
131.047485	157.216965
133.063904	202.105011
135.007904	410.102692
135.043671	542.108154
136.075638	172.338211
137.004898	76.301033
137.023209	3045.918457
137.039825	22.776003
137.059494	420.401123
146.06041	153.684692
147.043793	589.742798
147.080429	315.75116
149.02327	311.543671
149.060135	387.539429
151.04039	86.770699
162.031235	77.759521
162.053986	316.815887
163.038879	536.102722
163.09314	108.2164
164.036118	182.661453
164.069916	287.390747
168.077881	523.714478
173.062683	281.553467
175.074646	445.739929
179.056671	74.395203
180.065857	506.159729
181.085922	757.20813
190.047272	113.963852
190.085236	736.839111
192.065552	7314.155273
192.099045	39.299271
205.085922	289.420258
206.081451	161.00293
207.101547	3253.632568
209.092865	301.869751
210.076614	1812.253906
218.081543	6116.484863
220.096466	216.802704
223.105484	31.030966
223.117554	57.214333
235.098694	92.270424
235.106659	488.623444
236.091949	4910.099121
236.118393	84.09404
253.11792	911.891541
268.154724	3094.237061
318.763306	49.587967
386.159912	765.567993
404.169464	2158.854248
404.18924	131.19458
405.205963	67.005486
421.197937	2396.403564
421.220917	109.750244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218214
PEPMASS=443.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218214
SCANS=6731
122.1036	114.0
144.462692	11.0
168.085037	11.0
209.079361	61.0
210.564957	11.0
221.057693	115.0
276.099213	79.0
376.803131	11.0
410.118011	11.0
436.062958	20.0
442.214325	83.0
443.17926	49.0
496.857971	11.0
758.529724	11.0
827.130676	11.0
865.74884	11.0
920.756775	11.0
1059.626587	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218216
PEPMASS=397.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etonitazene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1
INCHI=InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
INCHIAUX=PXDBZSCGSQSKST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218216
SCANS=6733
42.034275	235.774551
44.04948	5463.169922
44.05452	140.228134
44.533867	11.614781
56.050011	64.734154
70.065018	454.167664
72.080772	13161.874023
72.089378	111.511108
74.096008	111.099174
77.037041	458.864563
79.054993	139.488022
85.088669	100.663826
86.096436	863.45874
91.055077	101.3862
98.095299	74.389023
100.09185	56.718689
100.111908	30195.25
100.124237	58.346302
107.024338	24.548582
107.048767	14779.639648
107.059845	60.244968
107.064728	11.34198
118.052963	93.475723
121.063911	100.153488
130.052551	133.018555
133.065796	65.449944
135.080902	3325.481201
156.068359	310.805908
193.076126	48.754227
202.062759	24.507103
229.156479	72.903275
249.100891	165.929062
250.110092	500.243317
275.145782	93.359619
275.155304	90.72905
278.142029	1478.047363
294.137451	12.893979
296.100128	195.480011
312.130981	65.288017
324.135284	811.941467
397.221954	1521.419434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218217
PEPMASS=411.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflorasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3
INCHIAUX=WXURHACBFYSXBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218217
SCANS=6734
43.018475	171.740509
55.01701	58.998074
55.054264	110.901016
57.034088	57.849537
65.038773	59.044827
67.05365	165.168518
69.032982	151.090134
71.051567	43.928356
77.038643	219.624237
79.054573	247.98642
81.070679	78.961929
85.063766	44.277664
91.053131	530.847656
93.06971	412.569031
95.085114	143.444489
103.054474	137.838547
105.06987	405.797974
107.047844	81.037033
107.08522	390.937866
109.065155	189.502457
109.100899	245.141541
111.060127	48.57613
115.040459	59.869518
115.053833	98.981346
117.07048	263.872437
119.085442	299.620453
119.09079	74.06945
121.064651	3601.060791
121.077667	67.079056
121.101311	167.771393
123.079659	216.235474
125.060318	130.80011
128.063202	50.126751
129.070618	145.448792
131.084259	230.214523
133.065475	233.686844
133.101089	223.629028
135.061081	74.430946
135.080048	1009.264221
137.038635	45.973106
137.060059	45.512798
137.095993	72.807106
139.056183	271.422333
139.092651	71.905144
141.07193	133.237457
143.085358	328.674896
145.064026	413.112
145.101166	134.483231
147.079086	701.392151
149.074814	61.692108
151.056519	44.659634
151.075821	79.708572
151.091858	98.907234
153.071289	66.654625
159.081207	211.260361
159.116577	70.541107
161.061508	67.297058
161.076584	67.465691
161.094955	541.122559
163.089493	84.704948
165.070038	165.462296
168.091995	59.570137
169.064362	148.591736
171.079865	350.380341
173.095016	284.166412
175.112823	43.140503
179.050095	64.039444
179.085144	166.238434
181.100861	99.644714
183.07988	139.636459
183.113281	57.66188
185.060059	116.025871
185.096863	115.916855
187.072662	72.368881
189.071243	68.374031
190.077988	80.542587
193.105972	55.08326
195.081985	100.893776
195.102783	50.161545
195.116058	44.909286
197.098358	163.47583
199.11116	81.697372
201.108978	64.14447
207.082001	55.078587
209.096451	186.909119
209.111664	54.106133
211.113281	63.061123
213.091446	139.074112
221.097305	137.818329
223.112015	148.279678
225.126785	122.833618
233.097687	62.093086
233.131851	42.986591
235.110886	375.058319
235.150375	63.828178
237.138229	70.423935
238.099701	67.418922
239.139496	140.858688
245.134674	45.158302
249.126434	156.713104
249.163116	46.757183
251.142609	292.195068
253.121613	472.435913
257.129333	47.958946
259.110321	107.100937
259.145813	96.413513
261.127411	351.622009
263.142944	174.944687
265.120483	92.707573
267.115875	53.40773
271.147491	53.22279
272.118591	78.108765
274.135498	86.678665
275.14032	313.679688
276.112274	44.100716
277.158234	647.87085
278.167053	69.146973
279.135284	173.921417
284.116272	44.881756
288.148132	52.559021
289.157043	142.493271
292.139038	49.704002
292.147675	44.495876
293.150513	104.71051
295.174835	59.377239
299.141785	75.871033
305.152771	97.661736
307.173615	38.5327
317.154663	79.59211
335.164825	46.743015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218218
PEPMASS=316.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1
INCHI=InChI=1S/C19H17N5/c1-12-4-2-3-5-15(12)17-11-22-18(20)19(24-17)23-14-6-7-16-13(10-14)8-9-21-16/h2-11,21H,1H3,(H2,20,22)(H,23,24)
INCHIAUX=HGTQWWLZJRVGBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218218
SCANS=6735
105.06871	83.746269
115.054611	470.587128
116.048607	144.882339
118.064934	148.918213
128.049789	382.250641
130.064682	392.553284
131.058487	152.090271
132.067352	573.246948
132.080551	145.576874
155.059891	248.436172
157.075119	296.348846
168.057693	71.975349
172.083496	104.39621
172.089127	139.093796
182.071747	255.188782
184.075562	59.639351
199.09787	347.615051
272.118347	174.8741
299.12796	140.226624
316.14386	62.659019
316.155731	1187.865112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218219
PEPMASS=530.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nilotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1
INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218219
SCANS=6736
246.08783	73.489159
260.106659	238.761978
261.110565	476.549164
289.108887	5225.180664
530.190796	1392.112305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218220
PEPMASS=461.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BI-135585 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(-c2cc(=O)n(C)cc2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
INCHI=InChI=1S/C28H32N2O4/c1-20(21-10-12-22(13-11-21)23-14-16-29(4)25(31)18-23)30-17-15-28(34-26(30)32,19-27(2,3)33)24-8-6-5-7-9-24/h5-14,16,18,20,33H,15,17,19H2,1-4H3
INCHIAUX=TXNPQZGSVXLGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218220
SCANS=6737
42.033501	580.634399
44.049671	185.538483
56.049244	26.49851
59.049042	668.455933
68.049416	121.280777
79.054344	58.279362
84.044174	1077.696167
84.051262	59.370975
91.053902	563.324524
93.069427	114.334595
96.043968	180.670074
97.051262	205.940811
97.057518	89.009422
103.054138	65.294502
105.068855	212.409744
110.058334	86.646812
115.053986	532.674133
116.893463	40.174755
117.070023	2242.014893
119.084648	270.677887
127.05278	63.260754
128.062424	532.198181
131.051178	289.195465
131.086197	723.999329
141.068649	573.030334
141.076523	67.579475
143.085602	1493.691895
144.080795	28.435797
153.070267	1211.56897
155.055756	76.956154
155.085495	1309.036377
159.115891	732.481445
167.084702	37.276939
169.064789	1034.720947
169.088867	439.603638
170.098389	126.821159
171.080536	610.670776
171.116913	324.179169
181.063843	139.99144
182.094833	47.996693
183.105927	121.067612
184.074783	57.268276
184.110931	1352.013428
185.084091	262.281677
186.083954	40.408577
194.095108	174.167938
194.102356	81.467659
197.083466	209.257217
199.09938	41.173817
210.093079	48.417156
211.095978	63.585991
211.893845	19.666052
212.024399	33.297485
212.03981	31.829206
212.107086	48730.636719
212.124176	631.106689
212.290497	31.272743
212.52951	46.036148
212.538666	47.953926
212.991257	26.410643
213.100861	444.486053
213.469864	16.454403
213.481812	29.86492
213.609711	12.017282
214.061768	32.405663
217.498871	10.349896
225.103577	29.859509
226.11261	177.275726
227.116821	37.45612
229.134354	208.724594
241.133774	3877.472656
242.130692	188.682251
273.125916	161.938995
344.18927	169.055954
359.211945	4001.894775
399.241425	341.955658
403.20163	492.23645
403.226746	29.921602
404.207733	70.03418
443.227997	92.402
443.237549	97.295265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218221
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunisolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3
INCHIAUX=XSFJVAJPIHIPKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218221
SCANS=6738
39.023434	85.595001
43.018085	205.220963
55.01746	243.402664
57.033001	68.095459
59.048466	348.83252
67.054642	154.461227
69.032997	54.486984
77.038788	406.321533
79.054108	237.556442
81.033066	78.06884
81.069984	99.972954
83.048569	126.847885
91.054283	495.463501
93.069717	378.05603
95.05011	89.640823
95.085342	332.113831
97.027794	62.529255
97.063194	110.221092
101.023941	85.75148
103.05265	105.284836
105.070038	585.275452
107.048836	91.287056
107.085335	297.18335
109.064102	104.227074
111.044746	52.346706
115.038582	359.652405
117.070389	305.09198
119.049133	46.575394
119.085907	268.712433
121.064346	4008.678711
123.07962	180.816193
127.055649	73.201881
129.06958	110.778084
131.085175	287.828766
133.065308	200.907578
135.046509	48.984158
135.080978	260.200195
137.059647	172.044067
137.076141	55.997818
137.093567	52.210442
139.054153	248.915787
139.074112	97.348732
141.070068	176.351746
143.085388	422.712219
144.056595	191.487228
145.065933	528.633423
145.101456	58.09156
147.080185	723.256531
149.058945	85.924591
155.070923	190.528091
158.068436	52.30891
159.080795	517.663452
161.058945	87.113724
161.097122	146.153351
163.074921	127.350204
165.070709	331.434723
167.085114	78.52359
171.080795	1428.671997
173.056534	71.147896
173.096008	334.65274
175.07515	47.361958
177.0914	65.916351
179.086105	77.144653
181.101547	78.058472
182.071365	83.517654
183.080627	142.568832
185.095505	378.925049
190.074738	82.685822
191.087219	206.910309
193.084869	53.175236
195.080124	182.718964
195.115463	108.289963
197.096619	632.891174
203.088043	71.692093
205.102142	80.291367
207.118515	140.721176
208.088531	271.096954
209.094879	520.371338
211.111694	423.843414
213.090103	113.188499
213.128403	350.241608
217.101639	60.105648
221.095856	316.404694
221.124725	71.830383
223.11174	1108.117065
224.125885	95.438187
225.092209	106.121468
225.120651	47.391327
225.127182	1103.366089
229.099625	76.805809
231.117279	122.251984
233.095932	203.152527
233.131134	83.205498
235.111679	458.677429
237.08754	157.970978
237.127579	552.683777
239.15097	49.32621
243.11586	110.949806
245.092331	181.678452
245.13089	145.774155
247.115829	169.377625
247.14827	61.510403
248.119843	207.562973
249.123047	161.218231
249.130203	299.995819
251.107117	152.746445
251.143784	265.343872
253.16037	47.742645
255.118134	60.566345
259.112457	166.409576
260.118134	450.89267
261.127228	561.195068
262.096222	89.530899
263.143127	1026.699707
264.114319	72.15432
265.16983	51.189365
267.136383	120.88382
275.143433	496.267365
276.113983	53.813812
277.12262	182.819611
279.137848	439.779602
283.149048	254.340561
285.127106	113.801765
288.11441	394.992126
288.122131	76.703293
291.139771	266.811554
293.153503	244.992416
295.132507	52.980114
303.138733	248.929626
309.143219	47.82428
311.159973	79.534096
321.148346	347.869598
339.158722	264.487366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218222
PEPMASS=448.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cncc1C(N)(c1ccc(C#N)cc1)c1cc2c(o1)c(-c1cc(F)ccc1)cc(C#N)c2
INCHI=InChI=1S/C27H18FN5O/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19/h2-12,15-16H,31H2,1H3
INCHIAUX=BCNAPHWOUDETDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218222
SCANS=6739
42.033688	745.146912
42.042175	25.144361
56.049194	961.855469
71.663116	45.195057
82.988602	14.24646
83.050789	77.478951
83.060135	48510.539062
83.071091	457.23645
83.073601	11.834265
83.12471	17.578402
83.324814	40.723007
83.560493	21.542639
83.668701	30.977755
83.890083	18.617022
84.003769	20.020035
84.051239	34.922295
84.057472	268.970032
84.237724	13.321831
85.694939	19.178652
104.050201	88.272209
128.958282	32.634537
129.044861	1032.595825
155.06073	58.614132
238.065643	92.36557
366.103638	1977.493774
366.124084	52.04784
418.117859	44.331688
432.140625	153.43782
433.140289	56.215725
448.151825	38.790447
448.156891	543.14856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218223
PEPMASS=423.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3
INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218223
SCANS=6740
24.500832	26.317789
43.01791	718.790588
43.022671	46.076393
55.017963	62.127716
67.053894	107.290627
69.031593	30.859863
77.037209	77.786201
79.054474	106.054077
81.06929	219.73204
83.050346	84.149796
91.053528	181.77507
93.06945	340.985657
95.085526	211.666687
97.064796	256.759094
101.022652	48.550865
101.039894	215.799561
105.069298	225.986176
107.046638	46.369778
107.051239	27.09869
107.084579	279.322601
109.064529	204.867325
109.098282	34.444717
111.079994	64.981941
117.06852	118.984413
119.084877	292.517517
121.064072	326.317352
121.100731	97.114204
123.080246	475.986938
128.063202	38.111244
129.067383	109.477859
131.085114	231.633545
133.063461	54.429306
133.103729	65.06234
135.079575	217.029099
137.096146	119.490593
143.053329	19.767466
143.085541	370.42627
145.100952	189.215393
147.080795	199.506882
149.096237	79.735878
153.089355	25.828295
155.084305	63.630875
157.101166	93.409584
159.080063	141.452148
161.095367	192.805527
163.080185	74.478371
163.11232	35.648281
168.093719	29.707554
169.101196	134.221054
171.079193	152.913589
171.116409	128.667755
173.096466	137.534317
175.112167	153.871475
181.102341	522.080444
183.118073	61.615757
185.097748	154.076187
186.135208	21.233978
187.11203	88.780106
189.08934	161.132339
195.116745	107.601234
197.132492	92.089981
199.113205	68.334969
199.147964	45.261528
201.091827	62.944004
203.144775	49.683491
208.092636	15.684808
209.132996	101.487831
211.112427	87.779411
211.147247	119.227104
213.129089	117.119972
219.104172	23.47773
219.115753	65.607986
223.112717	43.121681
223.145569	25.95817
225.164719	56.740852
227.142548	151.517303
235.147491	19.987469
237.128265	75.43557
237.162338	64.216331
239.135727	28.814579
239.143921	564.397827
241.125214	54.704891
241.160828	84.284523
245.121338	45.706032
247.147202	116.241043
251.177368	87.996925
255.135925	43.279305
257.156342	51.536171
258.161072	93.420937
261.164825	81.802132
263.141541	26.817196
265.15683	129.517151
265.163818	118.313469
267.171173	68.117142
279.175568	190.293396
283.168518	182.744797
285.184509	119.343719
295.167023	66.77021
297.181824	66.699715
299.163574	75.516418
301.178772	57.735657
303.16864	63.571747
307.160095	13.192554
307.170563	177.894379
313.178802	137.518234
325.176758	323.042725
325.184875	192.32991
325.191254	16.402758
341.175873	37.474201
343.191284	554.520752
345.263245	12.995706
385.203003	39.138763
423.220215	738.23761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218224
PEPMASS=427.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-NAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1
INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218224
SCANS=6741
43.019215	49.558914
44.049507	573.234314
70.029076	165.913712
70.038124	17.584461
72.043755	12.456477
79.053757	91.609169
81.069366	20.70582
83.050232	12.902349
88.038605	81.28006
95.048904	27.387064
95.185211	37.478271
99.081512	15.952538
103.052559	92.412354
105.069733	3395.217285
105.077492	24.907
106.089676	28.331266
117.072334	17.273241
122.096939	166.557602
127.05426	4046.676758
127.061157	121.759918
145.063919	637.230469
145.070953	20.363071
146.097031	21.554493
147.025635	39.706142
148.074509	66.999985
155.060577	1092.991577
165.089981	21.429893
173.106735	109.803635
175.021683	115.919518
191.015747	1380.354492
191.117477	153.252029
217.031708	10.367218
218.106461	80.44976
234.058533	292.424164
260.040405	12.878243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218225
PEPMASS=449.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-NAP [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1
INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218225
SCANS=6742
95.08374	28.755703
123.079163	30.535797
256.043121	23.908091
328.024689	128.790009
449.116119	43.934071
449.245056	35.333202
451.226837	35.573116
451.263519	25.45274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218226
PEPMASS=454.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218226
SCANS=6743
45.034901	80.169373
55.053703	81.577148
69.070274	78.283333
75.02195	104.08429
77.038147	78.168556
81.069824	92.18985
91.051559	113.808525
105.053635	44.883076
114.01078	39.210613
115.053001	30.508379
117.056656	265.945526
117.069984	268.267853
125.017578	99.785271
127.055084	45.919361
130.038406	32.289143
138.010239	511.703461
142.067078	58.833019
144.079193	433.784851
146.096222	261.538086
166.004379	42.81094
170.098785	40.919186
180.058105	1901.767944
182.052399	144.658737
188.104813	17.093943
208.009628	46.371807
208.0354	84.778221
208.052368	41170.128906
208.070908	300.900879
208.088882	41.323441
208.143204	21.163681
208.37059	32.291431
208.473434	11.667594
208.480942	16.476286
208.787201	23.499346
209.07991	53.007912
209.192108	18.736427
209.241409	44.138412
209.720642	24.786577
210.04953	5312.215332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218227
PEPMASS=363.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-96988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
INCHI=InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218227
SCANS=6744
57.033283	118.633034
65.038017	487.654144
69.034897	175.657654
83.048813	1391.75769
91.05381	44477.113281
91.064499	408.661163
91.124031	15.455656
91.573143	25.975559
91.637917	17.259953
92.025444	50.464912
97.028252	331.773743
97.065842	81.917419
105.069336	411.681732
109.028412	1076.910767
109.063118	101.366966
117.069931	274.483063
119.084824	464.633026
121.065208	269.950928
127.040199	294.229218
128.061417	92.006111
129.069305	280.397522
131.08519	564.574707
133.066193	155.875916
133.101288	2267.906982
135.080093	82.336418
139.039795	403.204773
139.074463	87.149788
145.063156	144.730789
149.094864	89.278282
151.039185	833.064209
153.053787	120.473984
161.096054	87.296616
167.069946	59.822624
176.080048	136.3853
179.069916	4184.924316
185.09491	99.012222
193.086395	448.739868
194.09343	1818.909912
203.105698	1226.398438
245.118378	1557.117554
257.115662	332.678772
257.15387	374.174164
285.148041	7234.579102
363.19397	533.668884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218228
PEPMASS=385.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-96988 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
INCHI=InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218228
SCANS=6745
27.734234	11.0
81.068413	131.0
84.050888	130.0
95.050049	66.0
107.142746	11.0
131.125916	11.0
175.015152	85.0
255.179337	11.0
386.190033	72.0
387.267975	96.0
434.306824	11.0
465.46991	11.0
471.398224	11.0
515.785645	11.0
660.218323	11.0
836.098511	11.0
856.144958	11.0
964.148376	11.0
996.683167	11.0
1004.134583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218229
PEPMASS=358.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalbuphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c2OC3C(O)CCC4(O)C5Cc(c2C34CCN5CC2CCC2)cc1
INCHI=InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2
INCHIAUX=NETZHAKZCGBWSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218229
SCANS=6746
69.071854	4767.424805
93.071533	92.137856
120.082466	526.541565
132.081635	521.292969
137.060562	802.958313
155.085938	368.046387
157.06636	1651.784302
161.06015	4006.318848
172.11113	166.245224
181.064819	217.178558
185.05928	2798.083252
185.08934	181.383072
187.063599	27.963833
200.082977	127.313011
200.142929	1090.593384
201.09053	518.466736
204.13652	193.418106
212.069077	221.129486
226.086105	456.990021
229.858688	11.862147
254.116913	3025.555176
256.123657	79.035034
271.12027	437.260651
272.128326	4696.844727
312.159607	1969.69165
322.178375	1001.003845
340.190491	58054.367188
342.290863	50.068928
358.200897	8174.681641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218230
PEPMASS=513.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218230
SCANS=6747
80.025536	98.718468
106.04126	136.384018
123.041473	93.532654
133.052353	1011.63739
135.067657	472.81076
148.063431	151.303116
150.038483	162.801788
160.063065	479.978577
163.074081	100.718468
175.07312	24996.818359
175.089828	397.861481
176.017624	132.532654
176.104645	59.49099
177.10022	58.113739
177.107285	29.68243
178.032547	10991.352539
179.024994	199.9655
180.027451	398.91217
267.120819	184.077698
295.112915	199.334457
352.077576	298.929291
352.097626	40162.644531
352.12085	258.045166
353.563477	51.095718
354.094727	1174.454102
354.226196	55.066448
467.147919	46.742111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218231
PEPMASS=401.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218231
SCANS=6748
42.031479	63.41581
42.036335	88.135658
43.020569	139.787857
44.051804	143.24382
54.036026	177.377533
55.019894	584.683228
55.056797	83.280838
56.051994	200.346664
67.057037	87.512901
68.051384	55.589672
69.034714	86.853386
69.058388	361.123322
70.030663	2095.92627
70.040512	74.367378
70.068321	148.602646
80.051979	264.799652
82.066788	707.260803
84.082077	45.053459
87.056091	233.794754
91.055283	49.611958
94.066734	167.089386
95.030769	577.550537
95.074188	189.747742
96.082466	351.719666
97.041473	161.79689
97.076828	52.418098
98.098213	98.163025
99.056206	1411.709229
103.054047	98.720772
106.06675	224.579193
109.045723	1360.140015
109.060814	70.937164
109.089645	147.108353
111.106369	107.488289
113.07132	256.39325
115.055	71.498474
120.08152	71.373207
122.051353	107.20594
123.024925	12290.241211
123.036896	381.951141
123.061501	297.513397
123.95694	10.538998
123.96743	23.354929
125.071381	4987.41748
125.079437	107.081154
135.061646	946.604187
138.092514	46.131813
139.585938	28.461744
146.051056	216.68576
147.058441	326.277771
149.071274	1692.481079
150.10434	32.467228
153.070374	156.033569
153.103683	54.074501
154.075668	56.340446
159.060516	120.431824
161.076019	237.602676
163.055161	264.175537
163.091766	476.48999
163.10643	50.565159
165.071564	269.297363
173.076187	279.910034
177.071732	411.319824
187.092682	55.73671
188.087234	163.731369
189.091415	80.622108
191.086639	2146.641357
191.101959	11.370504
193.076157	54.86858
194.092377	13887.365234
194.10878	95.455902
195.214325	28.624819
195.373398	23.010157
196.10936	110.574097
203.11264	54.310425
206.098129	60.099865
216.120682	117.539848
233.115372	66.570946
234.128845	8614.984375
234.148773	27.454779
259.123993	1962.091064
275.12088	249.876266
276.873596	22.967646
277.030273	43.106895
277.134155	39788.636719
277.154846	252.537994
277.604431	22.142759
277.896637	17.157951
278.007568	23.18059
278.020996	26.201622
278.045624	22.24494
278.066437	34.430595
401.1987	1709.891235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218232
PEPMASS=530.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nilotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5cnccc5)n4)c(C)cc3)c2)cn1
INCHI=InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
INCHIAUX=HHZIURLSWUIHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218232
SCANS=6749
131.058517	21.088964
158.072983	53.924759
171.080978	53.740265
259.100006	109.348053
260.101868	68.753517
260.106293	209.666428
261.113556	440.632294
289.096069	65.824341
289.107727	5726.533203
289.123016	107.251381
289.141785	22.205149
290.101349	27.573986
307.119873	65.210114
510.185913	55.211796
530.191772	1730.83374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218233
PEPMASS=416.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162939 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)c1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C20H23ClFN7/c1-3-29(4-2)20-23-10-9-17(27-20)24-11-14-5-7-15(8-6-14)12-25-18-16(22)13-26-19(21)28-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,24,27)(H,25,26,28)
INCHIAUX=XXZMEWSVYJHVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218233
SCANS=6750
38.96629	41.230896
44.052891	131.875305
77.040604	887.883911
79.056145	207.274078
80.05117	120.314651
83.050713	26.34041
91.055664	832.189636
93.071243	1909.719238
93.806511	48.149872
94.042923	333.063019
95.061943	103.180435
97.020363	67.330139
97.065788	41.985603
99.092842	235.142075
103.055336	5476.396484
103.066948	75.803215
104.050331	313.23468
105.070763	2125.304199
105.077049	76.50666
105.082993	13.229134
105.985825	71.234909
110.059464	372.169891
111.044037	31.799122
113.015686	42.490242
118.066467	864.588318
118.073746	52.330406
119.073738	3451.171631
120.070572	41.266876
123.066574	621.380737
123.079498	230.92305
128.049957	109.782608
129.070541	90.533989
130.981659	2764.475342
132.978668	363.056152
137.082962	2651.193848
137.094971	77.066742
139.029816	118.817123
139.098465	1224.109741
140.050537	97.661751
142.066711	126.309761
145.101654	19.658844
148.007782	128.43721
150.003448	174.760925
151.097946	306.48111
157.991669	2296.045898
159.987091	290.038696
160.055801	73.548332
165.113449	910.080322
167.061386	99.342834
167.129333	2124.11377
171.092133	282.075012
172.00798	318.896057
176.002502	179.717987
179.127716	117.532791
187.067719	241.507751
200.062973	48.379143
212.105286	98.514961
221.023941	62.069489
223.039978	44.070683
224.046387	57.929569
225.115952	19.029123
230.047699	51.117329
233.025787	85.630592
235.03096	47.029861
240.135391	195.364212
241.143967	900.094604
250.054199	10986.876953
250.070129	80.417854
252.051483	1790.001099
253.242508	71.677681
269.176575	2797.991699
269.199768	34.025093
270.183716	748.84259
388.146606	1093.990601
390.137177	287.94516
414.15799	175.729095
416.176605	20157.820312
416.198059	170.875793
416.212952	19.998732
416.625214	22.463427
417.58844	58.530769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218234
PEPMASS=304.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piroheptine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(=C2c3ccccc3CCc3ccccc23)C1C
INCHI=InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3
INCHIAUX=NKJQZSDCCLDOQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218234
SCANS=6751
58.067383	3924.898438
91.055779	147.374603
117.070038	218.646576
128.064163	150.228104
141.070602	87.854988
153.069443	104.506042
168.089554	101.252274
169.102051	101.157097
205.097076	102.217514
229.10199	216.516632
231.114929	29.711473
232.126129	160.312698
247.147751	430.06604
259.151367	241.799835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218235
PEPMASS=365.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL93039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1cnc2c(OCCO)cccc2c1Nc1ccccc1C
INCHI=InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24)
INCHIAUX=BMCBJKLELCZGBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218235
SCANS=6752
249.102554	145.415955
263.083344	54.94857
273.1026	49.058132
277.09729	122.153488
279.112244	33.511967
291.110718	13.469105
302.13797	75.908127
303.147186	165.89624
305.125946	86.247215
305.129974	481.816376
307.107574	57.249889
319.137665	125.988846
320.151215	376.096863
321.160461	572.848755
321.171814	67.277779
365.186584	2343.730713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218236
PEPMASS=451.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15076586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCC(O)C(F)C2)c(F)cc1
INCHI=InChI=1S/C18H15F5N2O4S/c19-11-2-1-9(18(27)24-10-6-12(20)17(23)13(21)7-10)5-16(11)30(28,29)25-4-3-15(26)14(22)8-25/h1-2,5-7,14-15,26H,3-4,8H2,(H,24,27)
INCHIAUX=LHEGGKPNLCWCBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218236
SCANS=6753
56.053799	42.749321
73.047165	153.404922
80.050705	71.153046
80.947876	22.66251
82.066216	102.587387
94.020645	41.041996
97.066574	43.722668
100.055138	60.861717
109.06514	39.741505
109.102837	37.159637
122.017731	275.712708
186.986267	46.58168
224.033615	98.104828
251.093445	14.460156
268.038727	283.086334
268.045685	24.228727
282.053375	31.990696
284.038483	29.894741
413.054443	51.338921
452.275452	10.966816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218237
PEPMASS=421.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3
INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218237
SCANS=6754
41.0415	103.87645
94.041748	127.074127
136.052078	172.691879
145.065063	674.94342
159.080414	308.322723
161.058167	106.596901
181.086578	1038.925293
188.082932	1349.931763
190.060471	101.671036
204.076172	171.444778
219.101395	810.959473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218238
PEPMASS=515.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HSD-016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(C(F)(F)F)cc(F)cc2)CCN1S(=O)(=O)c1cccc(C(C)(O)C(F)(F)F)c1
INCHI=InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3
INCHIAUX=ZWASRJHIEFYJGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218238
SCANS=6755
70.06723	1011.044678
136.055145	91.287178
150.072433	410.685089
151.034851	81.430771
171.04158	768.32489
189.051224	321.304993
193.0495	340.02417
206.058777	25576.384766
217.057053	502.138458
219.067825	1057.510498
241.093842	763.244629
246.075729	80.143593
253.011398	216.037903
261.101715	2105.060303
296.055939	1462.285767
515.124634	3877.746826
515.169434	92.066666
517.160522	43.920147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218239
PEPMASS=327.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANA773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC(CO)OC1n1c(=O)sc2cnc(N)nc21
INCHI=InChI=1S/C12H14N4O5S/c1-5(18)20-7-2-6(4-17)21-10(7)16-9-8(22-12(16)19)3-14-11(13)15-9/h3,6-7,10,17H,2,4H2,1H3,(H2,13,14,15)
INCHIAUX=HOOMGTNENMZAFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218239
SCANS=6756
20.565657	11.0
23.24432	131.0
29.924397	11.0
30.15163	127.0
37.691647	11.0
39.0271	110.0
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43.020397	2591.0
43.032505	176.0
43.056431	311.0
43.230766	11.0
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55.020679	88.0
55.03233	120.0
56.96793	114.0
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63.168797	131.0
69.026817	65.0
69.035385	4413.0
69.881508	42.0
71.013832	82.0
71.051361	317.0
71.964607	17.0
71.99292	320.0
73.041115	98.0
77.037857	124.0
83.049286	138.0
83.138046	11.0
84.084427	133.0
89.035919	103.0
89.093727	11.0
97.052185	1842.109375
98.687157	114.0
98.994751	83.0
99.002617	4010.840332
99.045105	1943.0
99.054146	93.0
99.989517	41.0
100.156052	21.0
100.998718	229.0
101.060287	231.0
108.041733	111.0
114.013397	371.0
114.018723	104.0
120.573608	108.0
122.373833	92.0
123.080231	106.0
129.159576	11.0
131.04953	145.0
134.506073	99.0
135.160782	13.0
136.506165	104.0
140.917679	113.0
141.010925	101.0
141.0233	10593.4375
141.037277	354.0
141.128448	30.0
141.851425	25.0
142.289474	13.0
142.445023	75.0
143.015427	73.0
143.021057	95.0
148.504578	82.0
159.06575	1794.047852
159.079086	46.0
160.001541	43.0
168.872375	16.0
168.943817	57.0
168.978531	96.0
168.98465	44.0
169.01767	15590.164062
169.15007	15.0
169.20726	44.0
169.706131	72.0
169.716354	11.0
169.859604	48.0
169.875992	44.0
169.898499	54.0
169.908737	29.0
170.009827	161.0
170.759399	39.0
170.884613	11.0
171.554581	49.0
171.585449	29.0
171.597794	37.0
171.772705	25.0
171.826233	43.0
171.840652	27.0
197.07962	96.0
342.982788	11.0
362.807831	11.0
536.092834	11.0
629.455627	11.0
689.784302	11.0
716.436279	11.0
753.683289	11.0
837.722534	11.0
1047.879028	11.0
1080.750977	11.0
1169.400879	11.0
1268.894653	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218240
PEPMASS=443.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218240
SCANS=6757
26.279791	11.0
55.228233	11.0
58.688873	11.0
59.621387	11.0
64.86895	11.0
83.05072	91.0
84.832077	25.0
91.058281	135.0
97.26783	11.0
101.063446	134.0
102.484657	11.0
103.773361	11.0
107.752975	11.0
111.081276	137.0
120.540848	11.0
125.522888	12.0
127.572334	11.0
140.971756	65.0
175.027954	90.0
175.042496	56.0
175.350174	11.0
209.695297	11.0
218.501129	11.0
222.147202	11.0
241.10321	71.0
254.80307	11.0
333.611816	11.0
353.451385	11.0
369.346741	11.0
379.803131	11.0
426.156403	50.0
443.192871	27.0
508.329956	11.0
552.463806	11.0
579.710815	11.0
640.664368	11.0
681.296753	11.0
687.822266	11.0
695.736938	11.0
696.06842	11.0
741.316711	11.0
773.071106	11.0
805.723145	11.0
809.096924	11.0
816.817017	11.0
846.637512	20.0
853.432739	11.0
905.649841	11.0
1037.675293	11.0
1063.718872	11.0
1071.107544	11.0
1192.759766	11.0
1257.797729	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218241
PEPMASS=421.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10712744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1ccc(OCC(O)CNCCOc2cc(O)c(C(N)=O)cc2)cc1
INCHI=InChI=1S/C21H28N2O7/c1-27-10-11-29-16-2-4-17(5-3-16)30-14-15(24)13-23-8-9-28-18-6-7-19(21(22)26)20(25)12-18/h2-7,12,15,23-25H,8-11,13-14H2,1H3,(H2,22,26)
INCHIAUX=SWFNLEXTKJCSIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218241
SCANS=6758
42.037003	265.649353
43.020241	154.638535
43.056683	147.03096
44.052383	783.657959
53.040985	84.223694
54.035522	126.927383
55.020081	91.23214
55.056396	90.731209
56.051918	4566.334473
56.059982	40.617111
57.034943	95.626625
57.05909	229.09024
58.067299	449.10144
59.05151	5060.273438
59.056244	82.187202
60.046253	137.220657
65.040398	279.287689
67.044899	105.57196
67.056435	184.128723
68.051292	1386.317749
69.036362	68.816849
70.067108	529.978394
72.045731	252.225327
72.082985	217.843491
74.062019	2182.150635
75.046623	87.318336
77.041107	275.781921
79.056145	402.937897
80.051102	219.01442
81.035202	345.690826
81.071747	179.933884
82.066536	2311.336182
83.050858	49.751232
84.082443	1957.525513
86.061096	329.257324
88.076767	122.897087
91.054832	418.004272
93.03479	115.255936
93.071487	135.821213
94.066139	56.157143
95.050644	447.213684
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100.076912	2877.417969
101.07431	116.028381
102.091805	207.671204
103.055389	396.591217
105.071625	241.691208
107.013115	172.141754
107.049812	740.125488
109.029129	707.825623
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110.037682	1356.652588
117.068062	118.070381
119.049545	331.877533
119.088081	116.914383
121.030441	195.77063
121.065033	234.888214
123.044022	358.06189
131.048798	97.296715
133.062515	130.223541
135.008057	385.952759
135.043701	493.332031
136.053299	50.568497
136.076172	297.955566
136.083374	62.092281
137.023849	4261.682129
137.06073	392.515564
137.065964	112.106331
138.165039	28.224424
145.067932	135.675613
146.060226	88.015892
147.044495	458.692474
147.081192	240.74556
148.05687	48.27422
149.023773	492.64743
149.048782	108.909126
149.059357	521.812073
151.039795	123.275482
152.034653	212.746262
153.018539	110.766464
160.07608	95.933296
162.030518	355.381104
162.055008	229.45842
162.092316	68.512306
164.071701	535.408447
165.054184	211.609665
166.085785	151.356003
168.078659	900.826477
168.085999	98.822281
173.058975	252.741882
175.038849	167.764252
175.075394	486.170319
178.049606	57.010071
179.060089	118.599945
179.106506	72.959091
180.043335	60.243458
180.066574	438.477081
181.086166	1107.615845
188.068893	109.347855
190.086624	550.101624
191.639938	34.592899
192.06543	9980.709961
192.081299	73.994614
192.100815	59.085224
194.067444	28.82024
194.095657	66.258263
195.085526	150.40863
200.071869	78.085716
205.085663	271.17691
206.080627	114.484154
207.10173	4514.368164
207.119034	41.356606
209.091736	523.336365
210.076401	2495.344238
218.081039	6913.000977
218.101318	30.661537
220.134094	137.743195
221.116974	28.037779
223.122665	77.692345
235.105103	567.207397
236.091476	6135.635742
241.132629	126.152519
250.143417	227.314926
251.112625	44.541813
253.118027	1133.368042
268.154663	4893.378418
268.171661	104.652481
328.115265	38.275768
346.128479	47.967831
347.130188	110.877083
354.13205	124.671043
372.145996	165.832138
386.158813	1040.834961
404.170654	2852.428955
404.192017	72.021385
421.196259	2700.588135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218243
PEPMASS=310.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIPHENIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218243
SCANS=6760
21.000956	11.0
22.72481	11.0
44.006611	11.0
65.041092	98.0
65.044891	112.0
65.17289	11.0
91.055138	509.409088
103.376961	11.0
104.196167	11.0
106.465652	11.0
117.067558	87.0
123.720528	11.0
127.054878	131.0
129.07048	680.626221
129.077484	108.0
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153.071365	11.0
181.204926	20.0
217.221481	11.0
230.778412	11.0
241.308121	11.0
292.205078	186.0
292.21582	117.0
294.082062	41.0
326.092773	12.0
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353.392334	11.0
375.554382	11.0
379.472656	11.0
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469.280029	11.0
497.664093	11.0
527.718262	11.0
563.131836	11.0
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602.621948	11.0
608.496643	20.0
662.86084	11.0
853.084045	11.0
863.076538	11.0
922.191345	11.0
1017.878235	12.0
1127.485229	11.0
1132.532227	11.0
1226.426636	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218244
PEPMASS=397.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etonitazene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(Cc2nc3c(ccc([N+](=O)[O-])c3)n2CCN(CC)CC)cc1
INCHI=InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
INCHIAUX=PXDBZSCGSQSKST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218244
SCANS=6761
42.036213	210.662857
44.05228	5152.085938
56.050938	36.465504
57.059772	76.971718
58.067368	565.064636
70.066803	766.7724
72.073151	37.758736
72.082581	15341.370117
72.091469	158.784714
74.098053	224.768066
77.03978	461.077942
79.05542	169.285919
86.097603	1158.300903
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100.013329	55.393635
100.113342	35520.132812
100.124832	183.679367
100.837082	12.720052
100.973305	23.41856
101.111198	172.498795
101.709526	17.392654
101.720497	16.980293
105.070885	67.006294
107.040817	81.191536
107.05011	17203.664062
107.061813	211.344406
107.782784	12.284124
120.057022	112.049911
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130.052917	179.664749
135.080765	4065.054688
135.089432	101.923607
145.068329	77.15519
156.068787	134.579346
202.062225	38.906338
250.108795	283.663757
275.153534	109.974663
278.141052	1575.004028
296.100311	264.169556
324.132507	1182.658936
397.223969	1876.661255
398.222168	401.068787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218245
PEPMASS=411.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diflorasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3
INCHIAUX=WXURHACBFYSXBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218245
SCANS=6762
41.041546	191.729523
43.020432	225.445175
55.056416	245.21904
57.035515	89.336578
67.056396	214.956345
69.03569	105.42907
69.073082	59.128178
77.040085	445.790375
79.056137	125.172226
81.070503	77.720322
85.067177	63.270889
91.055428	968.104309
93.071205	581.373535
95.086945	170.5271
97.044907	49.860542
97.065857	59.995609
103.055305	65.326462
105.070259	443.954041
107.049469	182.308578
107.086388	316.365601
109.046936	72.708145
109.064362	145.726166
109.101021	160.954956
115.05484	82.247208
117.070007	282.274109
119.086807	481.774872
121.065262	3650.418457
121.102112	78.577385
123.061249	121.972595
123.082298	122.800232
125.038025	48.716064
125.059532	145.58696
126.101425	71.510933
128.063126	89.701988
131.050064	40.97057
131.084793	129.917953
132.057327	196.780746
133.102234	296.575623
135.059906	67.831848
135.080872	1005.107849
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137.077118	54.495144
137.096909	273.326202
139.056946	149.036163
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141.070358	96.475601
143.085861	194.416641
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145.101425	38.952251
147.081604	529.553162
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153.070297	65.010239
153.089722	60.86013
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157.06601	60.93557
157.100723	63.279163
159.081329	377.312073
159.11673	41.580044
161.096619	677.042664
163.091782	236.007629
165.069901	127.74707
165.07457	68.06498
165.09375	62.40213
165.106171	53.609364
167.105698	39.472424
171.080643	441.076141
173.096054	274.917267
175.074661	59.48753
175.110992	64.359764
177.070709	48.465614
177.107468	74.089958
179.086594	160.002045
181.067657	39.217915
181.103348	58.861057
183.081039	117.163239
183.096146	43.609489
185.059357	54.881813
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187.07695	128.314774
187.112411	140.519348
189.089401	77.472206
189.106079	73.437019
191.079391	58.207836
191.088135	67.14222
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203.087158	91.017555
205.100677	71.595421
208.087875	102.46994
209.095795	167.4991
211.108322	148.683105
217.099869	90.673515
219.116165	46.196529
220.088699	46.529079
221.095749	81.137802
223.110123	171.311188
225.092514	51.313663
227.080811	55.044014
229.101379	108.354828
233.13591	89.867668
234.100906	54.659241
235.111649	497.635132
237.128448	204.101364
239.107193	35.916176
239.145172	50.947868
244.121597	79.815956
247.10968	115.549965
249.126526	103.076653
249.16481	64.425735
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325.158661	42.922722
327.177094	39.042389
343.169556	74.489738
373.182129	83.601807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218246
PEPMASS=316.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1
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INCHIAUX=HGTQWWLZJRVGBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218246
SCANS=6763
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1177.815308	20.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218247
PEPMASS=461.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TXNPQZGSVXLGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218247
SCANS=6764
42.036259	477.907776
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212.106918	36971.144531
212.124924	186.958405
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344.184937	156.841995
359.211853	2971.947021
399.243286	137.198334
403.202728	563.471252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218248
PEPMASS=435.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flunisolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
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INCHIAUX=XSFJVAJPIHIPKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218248
SCANS=6765
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321.149994	308.892883
339.157928	256.094849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218249
PEPMASS=448.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BCNAPHWOUDETDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218249
SCANS=6766
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448.157898	378.682953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218250
PEPMASS=423.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
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INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218250
SCANS=6767
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361.199371	40.712471
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423.217133	735.999695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218251
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-NAP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218251
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155.060822	1225.588501
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163.098328	64.124519
169.083908	13.019341
173.109161	27.073626
175.022766	33.51218
183.064621	18.259706
191.016052	1662.594604
191.118988	119.903633
193.010818	37.937359
234.058762	367.139832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218252
PEPMASS=449.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-NAP [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NS(=O)(=O)c1cc2ccccc2cc1)C(=O)NCCc1ccccc1
INCHI=InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)
INCHIAUX=VMYREBYTVVSDDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218252
SCANS=6769
275.179688	30.403662
328.024963	159.68425
403.112823	22.814585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218253
PEPMASS=454.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218253
SCANS=6770
38.995529	10.574907
67.055153	36.613609
68.052101	66.216492
77.041084	22.503466
102.036415	40.289089
103.055038	57.736137
113.017075	72.795959
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117.071205	97.966728
121.100204	28.290684
123.118362	41.315399
125.014793	46.18264
126.011055	77.031349
127.055801	37.704353
128.052765	63.849174
130.065567	92.441727
135.118805	25.964048
138.011795	648.808105
138.134964	28.924513
138.996002	121.520119
140.008728	125.272995
143.073166	82.794456
144.081329	536.338867
151.019028	52.351036
152.027374	139.844879
166.006271	78.004402
178.042068	88.691071
180.057114	2063.837402
180.064346	59.704235
187.12204	79.105621
188.111038	38.515072
207.77803	28.99859
207.862228	20.647127
207.893356	27.472868
207.92598	14.046001
208.001907	39.683807
208.052414	58870.558594
208.070419	490.369202
208.079163	85.129562
208.153458	21.968784
208.470734	26.216188
208.477997	16.06801
208.487091	11.868341
208.729248	10.824666
208.758881	15.997732
208.940903	16.954592
208.956543	37.137959
208.988434	15.283605
209.157486	12.046218
209.173141	36.251961
209.296478	17.061178
209.377258	12.535757
209.488968	23.673515
209.531494	20.37891
209.555405	20.513756
209.797485	11.160769
209.933273	10.670193
210.049759	7668.212891
210.058578	20.992645
210.064606	95.606743
210.381882	12.648099
211.054367	51.087971
346.283356	38.909737
394.300507	14.803617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218254
PEPMASS=363.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-96988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
INCHI=InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
INCHIAUX=HALPINAQGOXQAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218254
SCANS=6771
43.021374	146.430206
53.0415	235.257797
55.056831	112.77668
65.040863	474.305389
81.0355	271.558807
83.050293	553.325134
91.055542	42548.113281
91.066528	309.523834
91.332748	48.804596
91.338753	26.11166
91.543007	75.318558
91.837761	18.318554
97.030243	533.073853
97.067871	146.937607
105.032265	79.78817
105.070473	310.807892
107.049843	56.676514
109.029846	680.650269
109.038208	106.632179
111.044067	107.793106
115.056213	146.328415
117.070747	511.24823
119.050591	270.742218
119.087173	787.847351
121.063202	249.091309
123.043915	200.806229
123.082031	83.346466
125.060493	102.039406
127.039665	196.014801
129.069992	93.134644
131.085159	182.692932
133.066055	399.856842
133.1017	1633.771973
142.078766	98.279144
143.086273	148.48111
145.101929	338.348145
148.052002	174.118225
151.040451	412.283783
151.077927	151.97702
158.105026	93.871918
161.057846	246.633804
161.09729	291.727417
175.073685	60.46962
176.083084	100.027916
177.085876	86.92775
179.070786	1963.506592
193.0858	439.650604
194.093765	1130.810303
203.104752	506.395752
225.092407	80.267654
245.117355	831.242188
257.118286	331.123138
257.152985	354.19455
272.139893	173.077179
285.148499	6682.918945
286.283264	39.569786
363.194855	528.399353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218256
PEPMASS=423.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pcf 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O
INCHI=InChI=1S/C17H26N8O5/c18-16(19)20-6-4-5-11(15(27)28)24-17(29)30-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)26/h9-11H,1-8H2,(H,24,29)(H,27,28)(H4,18,19,20)(H,21,22,26)
INCHIAUX=UXOOSQUBNBVHPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218256
SCANS=6773
39.023685	112.134377
60.055122	431.565643
62.023685	550.826599
67.054077	122.482224
68.050354	207.478317
69.069511	3150.062744
70.06501	7568.508301
71.049736	514.273254
74.024101	215.268951
87.079666	82.916992
88.074844	186.897064
94.040314	159.671875
96.044159	240.545502
98.059692	73.802345
99.043533	68.438667
110.03643	173.928711
112.086937	1055.936401
113.070557	1395.252319
114.054955	976.873657
115.086975	423.281067
116.071198	271.213287
118.013367	100.347855
119.034492	309.071289
137.045898	10434.004883
137.059464	57.671875
138.066162	2896.910889
141.065414	490.012299
149.046906	740.697937
156.076309	174.146286
157.108429	208.537506
158.092148	339.241425
160.061768	304.043549
162.103043	205.458603
164.069778	65.102737
175.119293	436.818359
190.08284	65.972267
201.100098	293.494141
205.108047	3111.424316
223.118942	2612.312744
223.136505	109.166016
266.124359	12356.987305
266.14917	24.798437
267.087799	40.304295
267.108429	1060.026978
267.141693	32.434765
318.155731	1229.706543
360.177032	429.8526
361.162933	1442.472534
363.177612	3117.046875
364.161133	959.602844
388.173706	379.411346
406.185242	496.77298
423.210449	3670.255127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218257
PEPMASS=293.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CARTEOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)
INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218257
SCANS=6774
39.023556	526.68634
41.038925	1372.9104
55.018341	4531.253906
56.049637	12823.966797
57.034088	65.242668
57.070107	11240.453125
74.060005	11045.631836
74.733261	19.666367
91.053864	1212.486328
92.049545	157.768295
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94.065125	1324.095825
102.044853	84.665977
103.054657	765.37677
105.045967	109.762657
105.069603	462.040985
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108.043312	79.345177
108.059204	100.478706
108.081802	166.12825
110.05986	1148.271973
115.053856	766.982727
116.052063	344.651825
117.056541	814.427917
117.069641	318.178162
119.049377	163.359589
120.080338	1475.677734
120.08812	98.137283
122.060028	11408.634766
122.069641	292.155579
128.049881	384.710236
128.063232	252.96843
130.064774	912.186401
131.049698	396.256866
132.059113	146.674408
132.080719	2229.047363
132.094406	27.736328
133.052597	1324.888306
134.059906	2152.327393
136.074524	1364.549927
144.044312	558.600098
144.081284	499.866333
146.060318	1781.275757
146.095276	1021.45575
148.075256	3081.314697
156.080963	133.458237
158.059448	1220.21167
158.072083	94.805695
160.075287	3676.667236
161.03949	116.366173
161.046799	538.11853
162.055527	1178.371094
164.070831	9431.661133
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174.091232	4517.374023
176.070267	3037.052734
178.086441	89.986343
184.07486	270.154083
190.08606	6326.620117
202.050293	56.425571
202.071564	67.837273
202.086136	18240.925781
202.106781	101.058853
202.931442	22.638088
220.097351	731.0047
237.123779	6080.687012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218258
PEPMASS=390.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brepocitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1
INCHI=InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)
INCHIAUX=BUWBRTXGQRBBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218258
SCANS=6775
42.034275	155.7854
44.050179	74.161674
51.004139	99.422073
53.039131	71.76239
55.018066	1414.421875
55.054073	308.074707
67.053635	352.554596
68.04966	936.098999
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105.014435	258.247009
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227.102951	125.773766
228.112366	323.472198
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229.118561	348.693054
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240.123993	90.041664
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242.133865	174.572815
242.141235	107.335724
255.136322	60.421364
269.150726	4253.142578
272.150543	479.861176
286.178619	565.080017
299.161041	1169.177002
313.178741	338.573761
322.147644	581.602539
322.17688	174.455078
323.163757	269.304504
323.169769	84.77166
329.155853	117.355354
340.129852	89.11068
340.16684	96.719437
340.188324	28669.041016
340.20871	194.038147
341.176636	156.302277
342.150177	149.067001
342.181305	95.793152
342.190765	298.503937
343.153534	68.451019
349.158569	1165.880371
349.167511	65.379196
350.173218	146.28093
363.173889	334.790924
365.179077	53.912502
370.177612	475.802032
373.158478	346.80896
374.17569	64.795242
390.158203	53.703873
390.185211	33207.714844
390.209442	109.212578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218259
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218259
SCANS=6776
39.023308	151.633438
41.038624	73.429108
42.034393	224.819107
44.049839	1575.015015
55.054451	1047.427979
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68.049545	138.774811
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98.10759	291.917877
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109.045212	531.81543
159.041428	9936.915039
159.054886	104.32003
159.062561	50.81292
169.169342	409.118469
173.054428	65.849335
200.067398	129.891983
228.060791	77.684761
284.096313	112.455635
284.125305	65005.949219
284.145447	1007.712585
284.185089	20.628149
284.310455	10.577771
284.417145	15.479597
284.614563	65.405571
285.072937	16.018345
285.081543	95.96122
285.157532	20.134384
285.444122	21.789318
286.2901	35.160454
286.409088	11.246577
286.602539	10.598367
286.713348	13.347067
287.60202	28.224316
355.198608	284.195465
355.206635	28.637274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218260
PEPMASS=377.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciprazafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3
INCHIAUX=GUHPHHSNJRSHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218260
SCANS=6777
37.007645	97.370041
39.023464	306.146179
41.038891	683.74231
42.034119	1775.011597
43.054188	216.211121
68.050407	194.963242
70.065239	13984.201172
70.069565	62.861809
70.075302	113.333321
89.036865	32.352066
91.052361	71.571716
93.035561	17.918526
98.061005	146.457611
111.000435	63.444328
125.014969	621.16394
129.010986	21.474617
133.051743	170.075394
138.994293	445.886139
139.006531	54.422688
140.026337	245.360565
140.990158	82.901131
150.01123	281.290375
152.006989	80.93705
168.02124	702.314514
170.016571	39.537498
213.034332	120.165787
227.049973	567.636963
244.053467	591.544617
246.045227	56.691658
262.018829	1922.775879
264.015167	798.444397
280.027893	1335.854858
282.025696	387.533997
320.021118	170.435257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218261
PEPMASS=431.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-00217830 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1
INCHI=InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
INCHIAUX=QGNOXTFZOLDODX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218261
SCANS=6778
41.02758	68.536766
41.038387	54.626907
42.033875	192.00119
43.01865	21.264141
44.049774	585.426453
44.052925	25.552378
53.039211	30.373636
54.033081	34.872211
55.054401	1154.15979
55.06142	31.256441
56.049438	4240.626465
56.066307	26.831388
57.069675	93.050682
58.065258	22.80888
68.050255	50.768803
69.059898	29.482212
69.069954	1094.921997
70.065254	2379.636963
70.073685	83.100471
73.364685	19.614225
79.053566	43.390644
81.070381	98.430176
82.05172	17.097481
82.064278	39.391693
83.05954	33.041519
84.080811	3813.700195
84.090088	51.728973
96.08094	531.43158
96.090179	28.110205
97.075935	107.876007
97.791771	14.825055
97.902939	12.823597
98.096428	30583.126953
98.108002	261.610809
98.114227	21.252922
98.382858	36.356171
98.389091	14.57095
98.591125	19.632669
98.738373	15.997521
98.773857	18.937704
98.919662	19.385321
99.093285	198.646561
99.972275	11.045714
105.044624	77.42955
107.060394	77.70298
110.095604	129.820724
112.111725	441.937225
115.054016	56.837067
123.05558	178.919662
126.125656	11.315905
128.062195	166.854568
129.071136	280.126282
139.124008	26.809532
141.069824	515.270447
142.065247	34.493618
143.071045	36.905609
147.053696	172.223999
149.070343	86.440224
152.968216	30.462267
153.070328	123.67952
154.065277	147.655609
154.076248	25.204126
155.07251	185.59137
155.077911	21.582012
155.083603	60.793594
156.079239	258.755981
165.066757	263.621552
167.065918	16.714888
167.071976	214.487717
168.080612	966.218262
169.09201	26.334
170.095825	992.052979
170.103271	78.06002
182.086258	38.795132
182.092056	27.689718
182.096893	422.600067
184.111923	124.524101
185.116089	97.456085
196.111984	48.23872
198.127228	376.440674
198.135239	26.333122
210.115341	106.87487
219.110687	25.734327
219.114746	89.496681
220.114487	49.908096
225.135696	22.112907
225.139145	243.915558
265.168365	45.289959
267.060699	20.229259
267.117371	10.711802
267.152405	28.296429
267.162811	90.234253
267.170135	38.87891
267.185364	43715.605469
267.195038	28.603785
267.205811	274.044708
267.604828	13.667405
267.668213	28.270605
268.200043	50.767891
268.238953	31.672758
268.367584	17.251337
268.429932	17.263386
268.473083	10.317187
268.497833	12.702425
268.543549	17.42161
268.559692	13.340968
268.576874	12.326428
268.803711	12.071599
268.8927	17.036591
269.134857	11.863111
269.150818	20.643761
269.176086	29.654625
269.310486	22.951303
417.191895	16.955736
431.249481	39.024307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218262
PEPMASS=334.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbetapentane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218262
SCANS=6779
42.034588	284.942657
44.049854	6014.312012
44.05632	166.751846
44.935513	14.465276
45.034031	218.832733
56.049316	64.381638
67.054001	722.552917
67.058495	88.844749
69.03244	39.334129
70.064926	257.893677
72.047279	52.474373
72.080841	11713.548828
72.088226	41.858376
73.028313	2152.744141
73.037384	19.027433
74.097519	74.874397
77.038651	173.869675
86.098358	79.674263
88.075996	115.192299
91.054253	11491.584961
91.063408	97.992599
99.043388	198.717087
100.075691	374.466431
100.091476	11.290359
100.111931	22438.410156
100.12323	175.368088
100.697151	12.034039
100.839355	20.452751
103.054893	71.214012
105.034149	511.38385
105.04335	12.723668
113.06031	78.732079
116.107857	19.029694
117.069359	363.062714
131.084076	181.987274
144.139679	221.075287
145.100815	4341.021973
145.109741	34.652214
146.111145	79.519829
149.058624	347.717834
217.122238	1144.749146
334.23761	2871.89502
334.246735	68.484596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218263
PEPMASS=407.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNG-1153 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O
INCHI=InChI=1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3
INCHIAUX=OXHMDMVBLQNMGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218263
SCANS=6780
53.040943	27.657179
55.018215	653.346741
65.037987	60.599365
68.997536	364.726624
110.035461	85.652847
121.028229	82.967415
145.026352	83.593163
147.007278	44.795639
152.06105	208.497238
173.020737	1007.785034
173.02858	111.522156
177.050919	86.519272
209.055389	59.383175
225.052338	375.566986
281.041779	780.446411
305.04361	71.917534
309.035034	145.829132
351.048218	15605.385742
352.070007	46.433895
352.093475	26.221031
352.763245	20.92403
353.059357	60.040249
363.043152	53.568951
365.069031	64.963913
407.111206	1661.51123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218264
PEPMASS=423.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=875787-07-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1
INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218264
SCANS=6781
36.414494	33.44659
81.013359	150.435501
83.029381	1016.7323
107.029137	5671.41748
107.649445	62.881653
116.990021	2155.489014
118.987129	413.816223
122.998863	210.235382
142.715546	70.824203
142.828247	192.36615
142.85936	49.509357
142.885239	25.757402
142.932907	177.829788
142.956375	95.371613
142.966736	254.341827
142.980194	44.673496
142.98613	215.922897
143.006134	544071.1875
143.020126	31103.683594
143.107742	306.847382
143.197464	13.236348
143.254303	42.502323
143.333496	17.214283
143.341293	202.899475
143.352173	1235.485596
143.359863	1614.697021
143.569153	65.630409
143.636398	19.831903
143.648727	29.560762
143.657867	26.581381
143.702301	42.893505
143.760223	31.773598
143.770065	23.693476
143.793365	25.784174
143.850906	50.03001
143.86557	11.167639
143.884674	49.306923
143.928482	42.31226
143.969223	39.569298
144.100723	28.329123
144.112457	18.927004
144.148727	34.560364
144.158081	15.025533
144.165115	15.098891
144.241013	33.924965
144.268646	73.189949
144.379929	38.423401
144.386765	38.197819
144.40799	17.360905
144.464905	20.612152
144.472382	11.801036
144.550766	24.900251
144.637192	24.936987
144.707535	24.434072
144.74144	29.64542
144.92868	28.941732
144.943527	36.178768
144.961823	19.33217
145.00264	61118.796875
145.015976	393.316071
145.190628	39.532734
145.736176	25.45509
145.759903	33.260376
146.005264	248.271576
146.012558	89.651978
146.182709	13.592279
146.279617	11.137362
273.062256	134.339844
403.062195	181.989548
423.068604	366.796234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218265
PEPMASS=639.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218265
SCANS=6782
158.05722	41.433189
227.078171	86.064072
355.137177	28.200397
447.206146	56.234489
548.234863	194.149734
575.248657	361.525635
576.268311	140.485092
639.251465	128.198715
639.265869	104.639282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218266
PEPMASS=617.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218266
SCANS=6783
55.018005	1989.364746
56.049389	926.757812
61.010628	78.916908
68.048309	120.258705
70.064026	52.382957
73.028442	196.054047
74.06073	286.07373
84.044479	713.228577
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101.069542	75.144562
102.036659	213.832458
103.020599	46.459293
103.053856	50.610405
105.068787	65.224861
107.04969	646.083679
108.044975	789.061707
111.055016	198.713821
113.035004	62.524956
113.069847	717.401733
114.041695	88.231262
119.04879	552.088013
119.072105	74.98642
120.081047	194.425095
124.038345	147.706314
125.072342	91.422096
131.047562	81.114769
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135.055038	235.922287
136.039276	2417.022705
136.049561	172.366653
136.075592	16478.996094
136.087997	96.111946
141.065338	1200.513916
146.096878	56.38316
147.042877	346.936401
148.076492	52.483471
148.112	18485.160156
149.105301	44.593956
149.127548	59.691917
150.078049	83.043762
151.050003	83.48996
154.096405	77.468956
158.088806	54.987476
158.09671	37.356632
159.08168	48.430622
159.098511	40.680168
160.040695	101.957733
160.110092	125.400162
172.112701	67.146484
174.091049	130.259109
176.038223	49.671303
176.106964	187.514465
177.068878	841.652954
189.069275	139.582855
189.140945	85.518013
190.124268	103.165573
191.079727	45.789688
193.060638	96.468201
194.117706	324.593048
202.08757	152.268661
205.062683	969.515137
205.133331	2169.458984
205.146606	65.041626
215.114639	138.545776
216.100464	324.087402
218.115158	144.847763
219.112747	1076.405029
230.081192	4837.404785
230.101395	42.304413
233.060822	233.690582
233.128067	2039.725708
233.141006	62.81012
241.098419	56.781868
247.106979	846.958374
250.149185	222.918228
250.158371	61.470966
260.108307	40.26104
260.138275	247.055573
269.091949	60.220909
272.140747	209.235718
276.12738	98.43795
276.135895	208.572296
287.103912	118.311096
288.135986	263.378113
288.170929	72.480469
289.169403	58.667957
294.077515	354.728516
298.155396	73.967896
299.142914	324.355499
304.129456	1475.141968
311.105804	3591.627197
311.175018	156.326187
314.161407	74.010559
316.165344	415.591492
323.108276	78.167854
332.156921	61.312183
334.122894	73.03904
339.167908	232.085327
340.134308	80.362236
344.162292	125.458061
350.116272	807.761475
350.122009	49.576412
352.167267	281.323517
354.165833	54.045948
362.150452	227.708374
362.156464	39.88818
368.127502	2917.811035
378.17926	93.724472
380.164154	780.635376
390.149994	206.921295
396.192261	187.47464
408.156616	668.547913
410.158051	119.225204
413.149872	49.03471
416.200226	180.158142
423.207001	73.912804
444.185883	88.384033
451.237549	106.773354
462.202026	738.459351
479.228912	401.015472
486.204651	66.585228
487.208252	43.825974
515.2323	121.111786
535.263855	331.881348
543.225586	312.05307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218267
PEPMASS=406.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Egis-11150 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O
INCHI=InChI=1S/C19H21ClFN5O2/c1-25-19(27)17(20)15(11-23-25)22-6-9-26-7-4-12(5-8-26)18-14-3-2-13(21)10-16(14)28-24-18/h2-3,10-12,22H,4-9H2,1H3
INCHIAUX=BQNLTXZVZWVEDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218267
SCANS=6784
42.033798	137.72374
43.02895	57.650959
44.049728	72.444092
53.039154	165.178513
54.033844	545.477661
55.053738	109.634331
56.049652	1052.188354
67.041672	72.913277
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68.045563	54.697025
68.049805	685.090027
69.057457	2036.293945
73.007996	52.458504
77.038422	132.539398
79.053993	533.056519
80.049911	391.203735
81.070023	212.081238
82.065407	939.464539
83.029366	76.471596
86.998611	59.099987
91.055351	65.246193
92.048134	107.671707
93.043686	209.821136
93.059456	55.85891
93.068474	98.394966
94.065178	727.074463
96.08036	5638.13916
96.091682	127.89695
96.143211	20.758762
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98.039345	180.121628
106.06469	292.324463
108.080643	914.802307
110.072182	67.615082
110.096497	3128.748535
111.111877	120.127785
115.054802	190.069565
118.065071	23.924187
120.080597	349.935608
121.089256	1083.728271
121.098251	50.577198
126.034195	210.213562
127.991127	116.406158
129.98584	71.30587
133.044571	43.653027
135.060318	182.178665
137.107285	173.229706
138.034103	383.834686
142.005127	180.876968
144.001801	71.417358
145.017563	47.717968
149.039261	125.37468
149.076401	120.137703
150.034775	738.364136
152.051819	137.592865
156.080292	77.606926
158.023926	102.314003
159.060226	128.422516
160.028702	45.021584
162.047501	745.208679
162.068649	84.812675
162.074966	58.471287
169.019318	76.452553
174.041016	27.542316
175.043411	113.054878
175.055862	132.909592
176.050507	159.186386
177.075272	64.520905
178.065781	1002.453613
186.04274	1290.328003
188.039398	367.005524
188.050064	255.578766
190.065872	3794.170898
192.084442	149.837616
193.075668	81.078369
203.07579	127.051666
204.082016	1794.568604
218.082001	42.411762
218.090973	86.045769
221.107193	802.409241
230.099075	58.623108
233.108566	4514.044922
233.122437	129.592331
233.134705	68.259796
247.123871	16187.548828
247.136765	52.451702
247.142227	83.097633
247.981857	17.658455
248.432877	24.970078
249.337265	13.598942
370.167786	34.539429
406.143768	1494.277588
407.162781	27.382023
408.143158	281.768646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218268
PEPMASS=509.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD123319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
INCHI=InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)
INCHIAUX=YSTVFDAKLDMYCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218268
SCANS=6785
105.068893	281.967133
132.08078	292.210083
147.104462	148.714798
148.066269	50.21447
148.111893	55459.035156
148.126831	470.346252
148.132889	35.973347
148.141266	19.506567
148.470657	39.040325
148.844269	15.045149
148.929688	21.614674
148.959061	30.419281
148.987198	10.145042
149.378357	12.013288
150.081329	10.57961
150.103287	18.662531
150.289337	15.517591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218270
PEPMASS=508.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-562271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O
INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218270
SCANS=6787
65.039253	320.194519
80.0494	130.292755
92.049362	2877.019043
93.068954	21.832991
104.048882	44.751522
107.059616	211.467453
108.067886	98.203781
109.075531	965.558899
110.059555	463.190308
117.025719	407.428528
118.052437	107.551819
119.060646	2813.573975
119.072937	78.485924
120.079987	90.848663
120.757744	14.398282
121.039215	28.850767
121.075989	44903.363281
121.088737	574.166687
121.394363	24.64081
121.887718	10.164838
122.072929	401.182465
122.141312	38.667747
132.056824	71.981506
134.071777	73.449158
135.092133	25.829855
136.086975	181.570129
148.06459	113.389832
173.057526	234.348923
178.044189	41.055061
185.039734	74.479118
199.053589	3149.910156
199.071594	10.084939
201.049789	63.765869
212.049835	61.525963
240.075668	60.794758
250.098358	81.144279
251.105301	44.83007
281.08783	72.4664
282.095551	84.729744
290.078186	46.652931
290.087433	57.790073
291.091034	97.50354
291.100586	66.147926
308.074615	175.076782
309.083313	10452.279297
309.096924	26.283607
310.073822	164.654999
310.104706	200.37114
310.113098	28.432098
311.083313	115.474243
311.197113	17.427256
321.083344	455.831512
345.145203	35.419426
347.103088	49.504303
360.157562	235.615784
362.124603	55.09808
368.12323	90.518188
369.133514	691.378967
389.137451	734.672485
390.132965	21.159027
395.094513	78.525505
397.102142	427.865875
409.134552	26.184668
409.143127	71.048615
410.14093	35.094414
412.11496	52.623775
412.125397	14.412799
413.131714	44.035648
414.129608	706.531128
428.14328	71.310402
429.151825	5994.187012
429.173126	79.192139
430.258209	16.955278
468.124023	282.683289
481.144836	51.983353
488.117065	16.9303
488.132019	1554.95874
508.137543	9880.306641
508.158966	91.757446
508.178406	46.373741
509.17218	43.682274
509.374207	20.59988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218271
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fabesetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C)c4ccccc4n3C2=O)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14-5-3-4-6-17(14)21-16(11)8-7-13(18(21)22)9-15-12(2)19-10-20-15/h3-6,10,13H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=AEKQMJRJRAHOAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218271
SCANS=6788
22.229696	11.0
27.458031	11.0
54.03466	123.0
57.069767	94.0
67.054077	72.0
68.051918	98.0
69.905464	11.0
73.420563	86.0
77.038422	250.0
80.049026	430.0
80.054649	129.0
80.638893	49.0
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85.076103	11.0
93.060493	88.0
94.064751	693.0
95.060753	2744.0
95.072861	151.0
96.056892	45.0
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106.052711	103.0
108.079773	182.0
116.062134	60.0
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120.069008	89.0
120.07589	110.0
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123.033409	11.0
130.044937	105.0
133.076736	78.0
135.091797	112.0
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144.080856	1078.0
144.658417	61.0
145.40744	22.0
149.070908	1315.352051
149.091354	85.0
158.096664	244.0
170.095779	117.0
181.089417	90.0
183.064575	110.0
200.106003	71.0
200.804245	12.0
236.468643	11.0
261.120361	30.0
264.455658	11.0
276.147095	96.0
294.159912	876.0
435.722504	11.0
608.721069	11.0
707.059692	11.0
788.247375	11.0
1111.600708	11.0
1250.895142	11.0
1284.964233	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218272
PEPMASS=366.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metolazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
INCHI=InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
INCHIAUX=AQCHWTWZEMGIFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218272
SCANS=6789
28.22374	11.0
74.845848	12.0
92.582329	11.0
105.055496	126.0
110.986946	79.0
117.324417	11.0
179.013565	70.0
182.016312	102.0
217.514114	11.0
258.990662	144.0
259.564392	11.0
260.990936	183.0
400.19223	11.0
447.458588	11.0
526.182068	11.0
1187.46167	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218273
PEPMASS=475.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3cc4c(cc3)OC(F)(F)C(=O)N4)n2)c1
INCHI=InChI=1S/C21H17F3N6O4/c1-25-17(31)10-33-13-4-2-3-11(7-13)28-20-26-9-14(22)18(30-20)27-12-5-6-16-15(8-12)29-19(32)21(23,24)34-16/h2-9H,10H2,1H3,(H,25,31)(H,29,32)(H2,26,27,28,30)
INCHIAUX=MOXXQFNQDDSJHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218273
SCANS=6790
37.900272	126.0
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366.082245	343.253174
366.098663	4698.782227
366.124054	253.0
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369.133087	115.0
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379.130859	3420.848877
379.15509	92.0
380.128174	794.507446
383.082794	91.0
384.08902	1111.499146
388.105499	176.0
391.13324	771.674927
394.095459	2711.254639
394.109802	209.745377
395.082001	101.836388
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427.133423	3237.839111
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428.214722	110.0
435.121552	2106.535889
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445.096191	268.0
455.127899	1092.443115
476.119629	106.0
537.32373	137.0
692.716614	152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218275
PEPMASS=547.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218275
SCANS=6792
199.141937	107.981346
349.13028	394.448792
350.120422	18.570099
350.136322	18.673157
351.124939	53.271709
372.388092	10.211865
516.246277	20.646145
547.266724	1916.032471
547.294006	32.430523
549.244202	44.201511
550.286255	30.141369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218276
PEPMASS=525.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218276
SCANS=6793
41.039127	28.561522
42.033901	135.515518
43.017616	54.695389
44.049824	6295.29541
44.054245	167.036911
55.054867	303.822876
56.049995	344.274536
58.065304	622.987305
68.049286	218.711533
69.033081	42.643272
69.070312	121.429314
70.027641	70.841087
70.064941	519.632629
71.049789	178.151306
79.054329	766.976746
81.069435	336.550598
82.028923	116.327179
82.065529	548.291443
83.072571	685.164062
85.065125	91.012619
87.044006	49.427044
91.054253	148.472168
93.06958	173.94429
95.08606	274.50766
96.045769	44.218929
96.080223	251.266891
97.064583	197.339523
97.101837	84.136856
98.096191	84.21064
99.055107	5243.649902
99.073288	14.229438
102.055069	4091.201172
107.085487	339.267303
108.046036	54.612907
110.096725	185.958603
111.054802	20.886189
113.071098	36.436771
120.063393	65.444
122.096657	61.73402
123.081345	177.378937
124.111488	406.725494
125.009468	64.095222
125.01474	423.61261
125.096001	324.220703
136.110443	99.103004
138.127655	152.69664
140.107025	134.269745
142.122177	400.200165
142.133881	55.097183
154.120621	83.777153
156.138336	3429.092529
163.029556	149.75325
165.044739	26.610035
168.101013	293.955048
181.133667	336.899536
191.061508	74.046295
199.131836	161.88208
199.14415	20363.681641
199.290421	10.853155
200.192673	24.888081
206.071579	63.052174
208.080612	76.928749
208.088669	7113.333984
208.106796	79.523399
210.086166	1707.560669
251.09549	22.759703
295.119293	54.892036
327.146637	5739.219727
327.169434	164.483627
328.159424	152.153458
375.183258	220.645554
377.18335	61.183273
462.213654	39.307346
494.241882	2017.825439
525.281067	130.652847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218277
PEPMASS=352.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218277
SCANS=6794
31.10202	34.470619
33.395927	57.859776
37.007927	85.430214
38.015606	82.706871
39.023613	484.325989
39.026619	49.391071
41.039028	1186.434448
41.046257	25.867388
42.03463	55.899853
57.01585	31.991049
57.046299	15.324659
57.057613	347.624512
57.063572	96.569229
57.069969	24373.568359
57.07832	256.07196
57.267414	10.313977
57.289272	38.508453
57.293045	20.430378
57.747528	10.474571
58.078381	47.115387
58.311035	14.203348
74.060318	34.827305
77.03804	105.126579
79.05368	137.060547
85.064514	85.863266
91.054893	99.038834
107.04895	430.882599
109.031227	60.928715
119.049416	41.732605
120.081093	207.857697
123.043823	52.556919
133.052216	56.397083
135.044266	447.200531
148.076202	252.294739
151.062103	198.424881
166.08638	1524.141113
250.143738	6805.710449
250.158264	123.190376
251.137772	12.303149
334.200592	529.363525
335.210785	32.076328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218280
PEPMASS=453.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218280
SCANS=6797
20.64185	11.0
38.963482	97.0
38.965443	98.0
40.961956	65.0
41.606796	11.0
95.396126	11.0
116.773872	11.0
139.84256	11.0
333.027649	103.0
335.149139	23.0
431.118683	11.0
478.463165	11.0
558.437744	11.0
770.708008	11.0
773.955261	11.0
1134.675903	11.0
1291.300171	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218281
PEPMASS=415.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218281
SCANS=6798
42.033463	77.800995
42.036751	21.644812
51.02364	38.894745
56.049492	34.920712
68.04847	50.002106
70.064827	31.328135
77.038612	425.984222
79.055206	44.540714
86.06237	30.304989
91.053818	331.32019
95.04982	48.551144
103.054054	1468.119751
103.062195	72.088684
105.04393	19.428551
105.070038	1216.447632
115.054192	36.475761
115.057625	39.555225
117.058601	101.200874
117.069298	85.068031
119.073158	617.471436
120.080795	1671.667847
120.090469	28.99037
128.057602	27.448586
130.06604	75.383369
132.080826	154.077103
134.096573	6137.850586
134.10321	16.801113
134.107788	63.957558
141.070587	38.028419
142.06572	15.047128
143.074219	68.314751
144.080414	235.694183
144.086456	47.410152
144.1017	14.109357
148.07457	79.271584
148.080521	15.90318
151.05246	68.507858
152.062027	1702.531616
152.072906	20.878914
153.073593	20.243914
156.080978	26.908737
157.087799	97.785629
165.069977	1334.258545
165.0793	33.486729
165.087784	18.668552
166.071091	126.480087
167.074997	73.450691
167.08551	20020.279297
167.095383	54.182087
167.100708	89.767258
167.109161	33.668846
167.997498	11.554561
168.599884	15.444185
168.823029	10.902768
170.096481	309.879608
172.110764	260.893738
172.115662	107.236168
190.122513	2699.699951
190.130997	117.492508
196.111877	100.145615
208.111649	29.821529
209.117355	25.414587
226.122864	391.455261
226.131271	20.722109
269.133728	32.804794
328.150208	33.810558
328.169556	16100.538086
328.181519	12.246314
328.19342	122.483475
328.200806	20.397064
328.209595	12.614326
329.158173	22.614882
329.971375	10.292686
330.462769	10.755196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218282
PEPMASS=437.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218282
SCANS=6799
243.144363	146.997925
437.216614	316.117096
437.226074	56.98148
438.217682	23.046003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218283
PEPMASS=431.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TTA-A8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)
INCHIAUX=OURCOVUGQRXRTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218283
SCANS=6800
65.038681	56.228004
66.046211	460.82077
67.042152	330.642761
67.053261	59.463242
92.049034	209.760818
93.042862	57.386177
93.057335	9710.755859
93.06868	169.304184
94.041382	452.907501
94.054573	62.698074
111.054802	77.695572
115.052055	64.855278
116.049438	156.351181
121.051987	19408.363281
121.063683	193.188202
121.468781	29.03158
129.069336	95.484627
155.055939	65.524635
156.081665	135.266907
168.067947	396.737671
182.08403	892.10376
182.092041	68.515015
183.091583	5276.083496
183.107147	91.060074
184.086044	35.040852
203.885117	43.452797
204.013748	28.280411
204.046036	43.330402
204.06282	59229.460938
204.07872	429.05014
204.092239	70.428299
204.475311	55.702778
204.484299	58.118828
204.62973	23.669287
204.831146	18.408895
204.868942	23.92334
204.914322	25.402542
204.956161	13.637037
205.086807	79.897049
205.686432	10.097531
205.741638	12.679759
205.799652	26.129261
206.358841	16.828489
208.649597	21.657728
211.087189	649.827698
219.072906	57.423447
221.089096	439.709808
228.112762	3649.861084
228.130508	38.648464
267.18277	26.167305
431.167786	78.717613
432.167877	46.232517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218285
PEPMASS=469.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TTA-A8 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)
INCHIAUX=OURCOVUGQRXRTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218285
SCANS=6802
34.491966	11.0
40.961956	94.0
46.749012	11.0
137.843872	11.0
147.706161	11.0
169.997467	11.0
185.386032	11.0
192.205124	11.0
353.056549	11.0
799.469666	11.0
996.961975	11.0
1004.533936	11.0
1204.778442	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218286
PEPMASS=343.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Becliconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)oc(C(c1ccccc1Cl)n1ccnc1)c2
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-5-6-16-12(9-13)10-17(23-16)18(22-8-7-21-11-22)14-3-1-2-4-15(14)20/h1-11,18H
INCHIAUX=ZSTBJMFRJPALNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218286
SCANS=6803
32.206676	49.625011
138.991516	26.173409
175.05513	81.403893
176.062271	1463.647827
195.079102	114.62941
205.064301	2624.685547
211.029434	322.757233
212.038544	7055.910645
214.034424	369.990051
239.025635	1846.316406
239.035736	107.386879
239.151108	85.571815
240.03334	3290.272949
242.025757	141.901016
245.996414	55.584023
247.007385	953.647217
249.007111	163.95369
275.002319	36013.347656
275.021912	126.262154
275.832092	28.746653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218287
PEPMASS=512.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218287
SCANS=6804
58.065254	72.461182
72.082184	29.820955
77.039192	99.7593
79.054451	172.805405
84.080788	342.697662
87.025124	34.445396
89.041985	39.56736
91.054466	65.76339
101.041061	48.572544
104.052673	25.456633
105.056122	11.613001
107.048676	691.552368
109.063385	14.212932
115.053886	110.736359
116.048241	26.948366
116.052666	472.689362
116.061272	21.919449
117.073135	18.594004
118.069016	17.881222
120.083702	26.167189
123.045395	24.601219
125.059471	34.160923
126.062958	10.181063
127.086601	22.319092
132.080627	71.981735
133.06427	80.31353
134.059433	44.101212
135.01741	21.085003
135.044052	8867.635742
135.056931	138.809723
135.063568	33.866405
161.059601	30.000563
167.116272	13.867542
172.078278	46.901688
184.076157	14.224925
201.103592	65.223946
201.108429	59.775436
201.119675	33.516731
284.121307	19.49131
284.12793	736.279846
284.1409	13.203031
285.127228	52.891079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218288
PEPMASS=534.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218288
SCANS=6805
223.088165	280.878082
306.108795	440.137238
306.118011	35.631359
383.142731	27.29924
415.128662	21.244125
477.131134	22.316294
534.203918	2052.767334
536.189819	66.437912
536.212158	20.646551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218289
PEPMASS=435.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218289
SCANS=6806
84.080521	89.474922
109.077942	57.290573
158.024673	216.405579
202.015961	159.108841
203.080048	19.19179
292.107788	16.61071
300.123505	68.564796
300.132111	648.211609
324.099976	435.095032
324.122589	32.073132
435.166962	5023.643555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218290
PEPMASS=451.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218290
SCANS=6807
38.962502	105.0
38.964462	102.0
57.850761	11.0
110.050766	11.0
146.380615	11.0
169.490005	11.0
245.137451	99.0
391.890778	11.0
674.696594	11.0
687.246094	11.0
1066.305176	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218291
PEPMASS=413.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218291
SCANS=6808
42.033466	183.15657
44.048889	49.664017
55.053867	82.027145
56.04924	234.462875
56.056942	60.971844
57.069824	483.614563
70.012871	26.767326
70.028763	8459.969727
70.038795	150.455688
82.028458	392.725098
82.0644	251.701492
84.080788	6019.340332
88.039116	74.295105
95.060928	41.84338
96.081177	57.806065
108.010658	156.03212
109.076042	316.464844
110.05954	458.570129
110.095528	86.017296
112.074005	35.454235
121.07444	67.49469
123.090324	70.875267
133.076324	68.946106
133.977737	68.736649
133.990753	3205.933838
134.084198	27.188498
136.043274	1107.054932
141.102356	112.127968
148.086761	123.716988
149.093033	152.879028
149.097336	40.43177
162.022156	9834.228516
162.038345	13.239175
163.020874	191.35289
167.082214	639.589966
176.080688	109.636185
189.138565	54.513889
206.133499	85.950462
207.147812	48.416676
216.144913	132.950409
234.156326	332.895447
234.160416	688.92334
245.074402	73.710854
245.095413	18479.357422
245.116989	78.915733
246.337921	13.009289
246.896606	17.223503
247.098099	20.262119
250.154984	1680.551147
251.154648	106.055443
273.089264	132.725632
278.149811	1201.103394
302.117584	15.916582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218292
PEPMASS=446.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ssr125329 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
INCHI=InChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3
INCHIAUX=PSJNVUMNHFTSSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218292
SCANS=6809
44.049625	454.032532
46.069817	157.687805
55.05431	2404.24707
65.038292	472.625336
67.054276	23777.447266
67.064575	81.830162
69.07003	2841.275879
71.584175	102.994362
77.03849	1758.952271
79.054283	14230.446289
79.065804	129.345306
81.069817	5509.160645
83.085594	389.161743
84.080742	99.966522
91.054413	3804.67041
93.069702	29366.207031
93.081223	310.702271
93.759155	17.144819
93.839371	14.175475
105.069046	662.354675
107.085548	17099.039062
107.88295	16.027836
126.127762	4133.083008
128.143661	187.599014
133.100967	1904.358032
135.071228	70.150459
135.116943	95386.617188
135.131058	1235.968018
135.249313	49.646229
135.346619	51.236786
135.691589	31.144819
135.808334	46.855183
135.852905	25.442919
136.030365	10.529246
136.320328	25.941507
136.547424	11.470754
136.924408	36.267445
137.12886	32.49295
150.021667	201.423538
163.031174	1372.584351
165.027252	153.916489
169.076996	181.320297
171.072739	82.910851
283.123322	266.434448
446.238373	7239.468262
446.263306	133.441788
446.279938	27.465115
448.234589	3606.468262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218293
PEPMASS=468.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C
INCHI=InChI=1S/C25H29N3O4S/c1-3-9-22-14-15-23(27-33(31,32)18-20-11-5-4-6-12-20)25(30)28(22)17-24(29)26-16-21-13-8-7-10-19(21)2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218293
SCANS=6810
48.9496	61.508976
53.489002	66.820778
54.034512	383.595764
65.038712	1691.649902
67.053757	137.743011
68.050407	106.188408
77.038605	1113.852661
79.054451	1960.706299
80.04924	220.146194
81.044746	674.307312
81.057495	177.8853
82.052582	133.107239
82.064621	132.938339
90.980247	54.113976
91.054138	142846.25
91.065559	3547.549072
91.162727	50.823326
91.323257	66.037148
91.329575	398.609741
91.335655	389.125671
91.589241	64.234245
91.706581	72.150063
93.043709	202.765686
93.055801	223.996933
93.069786	1293.921143
93.082336	92.150978
94.063828	241.849213
95.036949	140.163727
95.059296	270.189789
103.054443	1427.770264
105.069916	47348.542969
105.081413	300.569214
106.064987	337.097931
106.081825	76.123459
107.059601	326.40741
108.062447	105.135612
108.069511	597.727417
109.052238	99.210442
116.050102	308.584595
117.070229	317.800873
118.064705	1606.86084
120.069328	210.408173
120.080017	428.359436
121.064102	1353.973877
121.08802	369.281647
123.055428	5912.020508
123.091026	1428.702271
124.077675	141.910385
125.018631	133.102356
132.082367	324.990662
133.075684	208.379227
133.082184	98.423912
133.087616	81.215111
134.079498	104.261345
135.055969	862.670959
135.091873	1325.550903
136.052872	182.400162
136.062973	13979.703125
136.075928	358.673187
136.10173	126.841095
137.08374	2923.44458
137.106445	400.266113
138.078964	506.984039
138.094589	197.683807
138.110855	253.996704
146.06076	205.148636
148.07782	145.11084
149.070419	1576.864746
149.083069	192.307983
151.086105	3624.014893
152.094452	7187.882812
155.038849	83.286705
162.090958	117.052551
163.051712	914.213501
163.086426	5386.757324
163.105042	54.747276
164.071732	105.289398
164.094238	7281.424316
165.069473	364.405579
165.093491	198.84848
165.10202	8417.765625
166.076309	200.60878
177.065414	524.358704
177.072647	294.484253
178.067841	163.802505
180.092392	205.847946
181.044342	201.730011
191.081635	697.724915
192.089096	4846.088867
195.089401	235.478409
195.117355	1540.078491
196.099197	106.082718
199.055389	330.187744
208.104218	137.513168
208.112976	71.636032
209.117508	130.754318
211.0858	219.503128
212.094269	193.945145
212.14267	86.953644
213.102951	1565.969238
225.09996	74.836487
225.138443	591.409363
226.140381	180.352753
227.155869	420.837219
239.051331	267.751678
239.15506	73.646507
241.097366	145.875092
241.133774	622.418396
242.141373	3462.510498
242.165924	123.009254
253.132004	313.618103
254.134003	60.0397
255.149521	9243.458984
269.165802	185.486221
281.123566	125.459068
283.143372	6194.51123
283.158539	71.329575
284.158844	163.175003
289.101349	210.272339
313.177765	928.879822
347.105499	6838.835938
347.121033	240.836655
348.118835	118.890656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218294
PEPMASS=483.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SV2NZO0LAU [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3
INCHIAUX=IIBRYYCFSIBSFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218294
SCANS=6811
41.038307	83.502235
55.018337	226.991776
66.046913	219.668137
77.038544	634.144531
79.054268	1809.460083
81.070007	1574.588867
90.046036	652.759766
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107.049034	1593.32666
107.08696	96.032349
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121.064362	258.224396
122.036118	20640.720703
122.04895	300.711823
133.064804	13.031961
135.043793	722.737671
136.053894	294.699463
137.026001	45.164078
137.047134	53.933216
137.059814	234487.78125
137.07338	11774.683594
137.712845	35.181271
137.821701	110.75
137.836914	19.492424
138.415695	30.636475
139.523285	64.079674
164.964996	23.366125
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165.032761	98.472183
165.051743	67.166344
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165.462646	684.998352
165.471527	902.714233
165.651566	17.734215
165.71019	12.313109
165.812286	140.669296
166.028152	14.40815
166.074539	27.624708
166.303101	12.313109
166.424652	13.70155
166.483856	21.143803
166.628571	54.587246
166.685806	51.802864
166.781601	11.559209
166.832657	54.872471
167.059433	33.734192
167.417236	40.24276
294.13681	68.771194
305.163818	945.6026
306.170044	222.772964
333.160278	277.991669
333.173157	69.188942
334.166504	180.645584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218296
PEPMASS=358.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Farnesyl Thiosalicylic Acid Amide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O
INCHI=InChI=1S/C22H31NOS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H2,23,24)
INCHIAUX=GZTMFRUGZMZCRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218296
SCANS=6813
55.054234	350.203308
67.0541	501.714355
69.070053	671.12854
77.038559	304.121765
79.054214	186.077606
81.069626	1083.7052
91.055939	286.70636
93.070457	856.901489
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105.071678	135.60791
107.085884	674.124695
107.092331	132.819
109.01088	1540.326172
109.101006	830.056458
119.084839	333.849274
121.101868	536.45813
123.117264	426.888947
133.101501	319.790039
135.116318	315.839264
137.005753	8346.320312
137.018753	105.921402
139.001099	48.011578
147.116394	211.486908
149.041504	89.466812
149.132339	462.500214
154.032562	1158.369995
161.133224	104.966721
163.147873	137.876938
177.16391	347.657623
203.179779	300.458191
205.192963	99.151245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218297
PEPMASS=445.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F
INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218297
SCANS=6814
39.026249	102.0
41.039391	196.0
43.05439	532.0
44.739346	11.0
53.038338	144.0
56.996231	106.0
57.053158	48.0
57.070175	1721.0
57.076889	67.0
57.126736	26.0
68.023415	128.0
71.086258	447.0
77.038422	69.0
79.053047	54.0
83.398224	11.0
91.051796	96.0
91.057793	103.0
105.070969	644.888916
109.044724	101.0
116.143669	561.0
116.1586	36.0
119.085876	2397.0
120.174011	44.0
133.777023	20.0
136.057358	70.0
141.36969	11.0
142.04837	148.0
156.06134	660.0
161.128586	156.0
175.148239	1013.0
175.286423	33.0
182.037506	118.0
297.180389	100.0
304.18573	1644.501343
330.156219	93.0
386.697113	11.0
387.222351	54.0
443.334076	2256.0
443.374878	79.0
444.410614	81.0
445.286377	107.682854
445.293884	153.211426
445.32489	26.0
447.770935	23.0
809.385498	89.0
1124.287964	11.0
1196.593262	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218298
PEPMASS=423.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pcf 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O
INCHI=InChI=1S/C17H26N8O5/c18-16(19)20-6-4-5-11(15(27)28)24-17(29)30-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)26/h9-11H,1-8H2,(H,24,29)(H,27,28)(H4,18,19,20)(H,21,22,26)
INCHIAUX=UXOOSQUBNBVHPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218298
SCANS=6815
41.038502	476.954254
43.055092	146.950363
57.044964	54.64183
60.055626	438.477875
62.02335	149.259216
67.054237	109.519363
68.048988	288.468262
69.035217	107.415504
69.069862	3817.40918
70.065201	9038.235352
70.306145	22.105852
71.049263	781.342834
73.063568	186.90477
74.023506	511.694611
85.075768	76.76915
86.095688	108.163338
94.040207	219.755219
95.060715	493.605194
96.044998	135.693863
97.076363	146.570724
98.060501	189.785156
99.043358	175.782608
110.03476	567.268555
112.087387	990.558838
113.070824	1634.728394
114.054817	1088.683228
115.086647	617.005554
116.070641	503.34903
119.034859	86.045563
130.093018	118.185524
130.098663	337.55423
137.04567	11843.540039
138.040421	150.357132
138.065948	2856.483154
141.067612	299.088379
142.049393	197.105347
149.045761	709.384583
156.077301	144.655502
158.092285	407.860687
159.077652	224.17276
175.119949	300.387543
189.077454	72.861923
201.098038	604.593201
205.107849	3427.499268
205.125305	116.478249
219.107712	97.85022
223.119247	2585.870117
266.125183	13650.540039
267.108551	1073.383179
318.156525	1234.022705
361.161682	1453.441406
363.177185	3374.721924
364.162018	970.237061
381.192902	98.121437
389.154236	86.548096
423.210205	4396.896973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218299
PEPMASS=293.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CARTEOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)
INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218299
SCANS=6816
39.022789	522.860779
39.024921	154.91951
41.038929	1295.023926
41.043678	75.368645
42.034016	53.968788
44.049301	486.949158
55.017933	5079.608887
55.054333	132.262466
56.049366	15033.584961
56.054447	142.435196
56.05801	156.521072
57.069763	14325.035156
58.064499	133.656189
67.143097	79.48735
74.059921	17789.482422
74.070869	146.493729
75.056755	194.543625
77.038307	725.767578
79.053589	731.086792
91.053764	1079.704712
92.048637	398.968323
94.065041	1145.155396
103.053802	1364.676514
104.048225	252.537247
105.071304	545.898865
106.064354	436.569397
108.08094	325.568695
109.065483	99.968788
110.060112	1369.947998
111.042946	137.853745
115.041779	173.124847
115.054268	1182.13147
116.049301	1063.998413
117.068611	359.35611
118.065063	2531.284668
119.049706	447.336731
120.080597	1689.978027
122.059975	16648.708984
122.074814	102.649803
122.992821	18.462521
127.054649	116.318748
128.049255	304.555939
130.064331	887.593933
131.048416	567.648865
131.085419	66.162682
132.080368	2177.504395
133.052338	1900.897339
133.065079	220.998825
134.05986	2669.131836
136.039764	186.393707
136.075928	2668.940186
143.036499	374.587372
143.051208	132.062424
144.043716	801.976685
146.059906	2437.502441
146.096313	1140.649902
148.075897	3500.963867
156.080307	298.355865
158.059341	1062.972656
160.075562	5449.690918
160.085358	100.643654
161.047073	1328.621948
161.096451	95.793571
162.055695	1731.237061
164.070679	15119.005859
164.92923	35.650036
174.056198	370.90564
174.091782	6372.54248
176.071014	3702.239258
184.075363	63.925041
186.062424	100.943726
190.086563	8754.936523
202.086914	25262.171875
220.097122	1318.649414
237.123215	8083.001953
237.142227	107.20005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218300
PEPMASS=508.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-562271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O
INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218300
SCANS=6817
65.037567	238.125046
80.049332	73.279808
92.049751	3466.074951
93.051811	123.120529
94.069664	52.250084
104.048302	162.521194
107.060776	405.690063
107.06456	66.029488
109.076233	1007.597473
110.059998	627.663391
117.025917	330.427673
118.052528	278.777008
119.060463	3559.686768
119.202499	59.310406
121.059174	21.069895
121.076118	44681.933594
121.090652	235.221497
121.170082	31.9757
121.395561	14.773501
121.701424	23.223227
121.904228	17.683455
121.996155	12.926521
122.071609	382.709473
122.168503	44.605953
134.071335	146.523682
135.079147	68.305122
136.085266	257.451111
173.06073	231.720459
185.03598	107.147224
187.056702	41.476521
199.054199	3099.627441
199.074844	22.467546
201.04895	97.233444
221.061722	52.244499
237.079346	57.533382
281.089783	55.127937
282.097198	75.987778
290.085236	175.059128
308.074005	216.072235
309.082886	11652.178711
309.096558	12.642158
310.071411	111.87632
321.083557	542.833679
360.156769	131.638275
361.158997	82.496704
368.124512	155.815948
369.13382	905.374146
374.118164	71.532837
389.141907	490.834534
397.10144	410.747437
401.161133	34.25536
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414.129608	858.198853
428.14209	133.28627
429.151276	5928.682129
429.197266	18.069565
429.213531	38.758121
468.122406	336.250397
480.140228	195.39386
488.130859	1409.466797
508.066833	25.99507
508.107758	21.533516
508.137329	10291.771484
508.165039	114.473671
509.165649	117.168533
510.177216	37.416702
510.315765	28.646059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218301
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218301
SCANS=6818
38.490337	23.403419
42.033737	425.219513
42.037109	52.2103
44.049835	1333.927124
53.038044	96.237526
55.054432	635.480469
56.050007	1530.629883
69.06974	728.518616
70.064934	2878.442139
79.054352	504.60733
81.069603	1596.467163
81.079063	56.485016
83.071655	153.454803
84.080315	285.695129
96.079094	357.110291
96.339256	17.494078
98.087326	115.346268
98.096367	30120.78125
98.107536	236.396667
98.691124	12.522931
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109.044044	760.045532
159.042084	8950.510742
159.051483	148.174652
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159.958206	18.594219
160.049316	208.891678
200.068466	83.509331
284.097107	56.827538
284.126099	67460.5625
284.147064	902.286682
284.261841	14.349422
284.614136	51.048344
284.624756	92.19973
285.008331	41.194988
285.176147	11.118496
285.272217	25.182701
285.409607	14.79764
285.547577	20.509035
285.767914	19.941933
355.200684	281.930573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218302
PEPMASS=377.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciprazafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3
INCHIAUX=GUHPHHSNJRSHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218302
SCANS=6819
37.007652	87.618469
39.023708	91.975494
41.038651	495.00296
42.033928	1869.707642
43.03101	102.911842
43.054699	244.26593
68.049232	47.639042
70.065056	12110.37793
70.51236	19.009968
89.03894	155.950012
98.059624	278.132965
113.015266	117.597237
125.013916	464.336884
127.01152	89.500755
138.99437	625.306824
139.003693	170.707077
140.024231	107.888771
140.988556	57.187115
150.01265	170.800598
168.021484	683.008362
213.034821	150.135483
227.050079	737.335266
244.054047	547.675232
246.051178	152.405457
262.018738	1660.860718
264.015289	605.328735
280.028748	1148.766235
280.038635	94.892448
282.025299	272.394836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218303
PEPMASS=431.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-00217830 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1
INCHI=InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
INCHIAUX=QGNOXTFZOLDODX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218303
SCANS=6820
39.023273	57.273773
41.025589	12.539642
41.038944	129.078934
42.034195	103.246895
44.049038	547.985291
55.054344	1441.132935
56.04948	4060.632812
56.054241	35.059502
56.060234	58.961246
57.069878	54.550388
58.064468	44.372772
68.049042	77.835335
69.069565	1095.298828
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83.072762	61.108936
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84.080673	2841.657471
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96.080307	651.330505
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105.044647	197.525574
110.094994	36.972027
112.112221	581.670532
115.057434	50.43362
123.055054	144.228546
128.060883	77.548103
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131.062622	64.91523
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142.064484	43.133766
143.086594	57.57954
147.055496	139.011993
153.070343	186.441635
154.063904	282.809387
154.07193	115.915108
155.070267	130.519562
156.080048	123.716446
165.065903	202.00647
166.068665	41.44894
167.067245	42.038448
167.073608	215.367752
168.072174	38.375275
168.080765	928.47522
169.102051	38.884678
170.095886	1052.595459
177.066711	50.873764
181.084503	64.283241
182.09906	402.04303
184.110306	184.177216
184.116272	64.045448
194.099136	33.42347
196.112411	89.566994
198.127747	416.56839
210.115494	93.821938
219.115799	67.794525
225.13826	207.904175
267.113953	60.30447
267.131195	40.098732
267.167969	19.703411
267.185608	41939.789062
267.205536	373.300568
267.662201	16.237116
267.672485	17.140503
268.14386	11.604429
268.200287	48.294662
269.167297	16.318886
269.188568	49.969456
431.236298	25.379818
435.811676	38.316608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218304
PEPMASS=334.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbetapentane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218304
SCANS=6821
41.040924	48.127956
42.034122	283.896698
44.049637	2967.238525
44.054947	38.085411
45.034042	265.829041
45.046635	22.52327
55.017345	89.827461
65.039482	68.649155
67.054146	670.047729
70.064484	169.50029
72.080589	5217.289551
72.089287	128.435318
73.028442	933.956177
73.496147	26.761585
74.097038	29.706713
77.039734	46.872784
85.088036	57.691978
91.045471	31.478148
91.053917	5837.665527
91.060997	76.922745
91.068367	22.130627
96.728134	13.165174
98.096458	51.236454
99.043243	160.971436
100.074547	147.009537
100.08429	20.882652
100.112053	13449.673828
100.120468	163.726227
103.053688	34.049297
105.033684	413.409698
107.048599	28.084064
114.091423	24.714548
116.107224	34.265247
117.069649	121.772743
130.078201	35.333611
131.084686	76.943031
139.075455	16.118011
144.138672	292.860138
145.101532	2927.835449
145.109161	39.793098
146.622101	15.487019
149.058517	161.842834
162.149399	42.777496
217.121735	888.288513
217.128769	19.133846
334.226685	28.934168
334.238251	1801.572754
334.256165	16.046064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218305
PEPMASS=407.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNG-1153 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O
INCHI=InChI=1S/C21H17F3O5/c1-10(2)3-8-13-14(25)9-15(26)16-17(27)18(28)19(29-20(13)16)11-4-6-12(7-5-11)21(22,23)24/h3-7,9,25-26,28H,8H2,1-2H3
INCHIAUX=OXHMDMVBLQNMGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218305
SCANS=6822
55.017593	932.769653
65.038162	83.084595
68.996445	163.385834
79.019287	277.251038
145.02623	172.62999
173.021454	1119.989014
173.033859	133.591141
201.05072	130.642365
201.967056	10.4326
225.054092	463.350922
281.042603	604.153076
309.037292	180.636169
323.05484	106.404404
351.047516	15316.195312
351.072815	152.34111
407.109772	1702.633423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218306
PEPMASS=423.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=875787-07-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1
INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218306
SCANS=6823
83.029312	357.031616
107.028976	2485.242676
116.989944	858.253357
142.956512	139.350571
142.979004	145.011444
142.991714	22.339075
143.006165	198926.84375
143.02063	4526.406738
143.07811	10.350575
143.246582	27.5977
143.353394	318.546387
143.360947	316.148834
143.512985	11.29885
143.633423	60.005722
143.696869	45.362076
143.838104	19.143675
143.895187	24.752874
143.969986	14.29885
143.988892	39.224125
144.036514	28.074726
144.088455	81.379295
144.099289	26.235624
144.193573	14.5977
144.406204	18.660925
144.746994	44.885048
144.936478	12.0
145.002823	27648.90625
145.014664	549.134521
145.873459	34.637924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218307
PEPMASS=639.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218307
SCANS=6824
123.041725	69.698647
147.00264	62.865456
148.110138	283.261841
165.063019	47.536785
295.11026	71.279175
295.118347	87.249619
304.129181	75.237236
313.140015	65.047447
325.38269	20.842344
329.156128	107.943184
344.130493	51.618237
353.158813	121.199951
355.136627	87.57312
355.17041	48.815426
384.166992	43.28249
386.17746	90.569931
548.234558	264.439117
575.259644	2394.892334
639.258606	413.068939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218308
PEPMASS=617.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218308
SCANS=6825
55.017918	1879.982544
56.049236	610.018555
61.011127	149.198196
73.028503	188.008713
74.059937	463.308228
74.064987	100.894867
75.026215	75.82827
84.044067	828.164673
85.040062	156.684525
91.054466	835.344727
96.044548	165.420395
101.070992	45.102772
102.055252	70.01973
103.049721	66.319069
105.069511	117.531898
107.049133	532.945007
107.059975	54.80711
108.044739	677.417114
113.034492	33.814491
113.07058	859.467041
119.049149	401.130829
119.072151	120.935768
120.080597	388.840302
123.054543	75.024826
124.039009	121.660545
125.022621	55.973747
125.070068	79.210815
129.065948	60.615616
130.032013	68.235397
131.049179	136.413162
132.08046	55.337086
135.054169	99.689163
136.0392	1886.613403
136.075638	14487.669922
136.087906	219.643356
136.136871	26.39813
139.048172	101.253036
140.0793	56.943825
141.066193	1437.990967
141.092346	38.62912
142.061356	138.234192
145.064728	68.524567
146.09639	182.515182
147.044235	302.93158
148.075439	224.62294
148.111938	19226.080078
148.12619	134.86882
151.048386	46.038692
152.080002	33.580971
154.097656	75.660416
159.08078	43.492805
160.042191	127.351738
164.067642	84.869835
172.111908	226.836517
174.091354	307.709656
176.036224	138.826706
177.069214	702.155151
177.077576	124.261124
182.092239	144.659088
186.090637	34.600365
187.123779	64.680473
189.137924	78.867073
190.120483	51.452293
193.063278	94.555016
194.116714	338.086731
202.083633	100.902069
203.117538	77.312271
205.063812	1146.191528
205.133499	2054.028564
205.144577	115.437241
216.101486	181.571747
218.118942	101.316124
219.11264	1309.595215
229.100815	81.522408
230.080811	6552.321289
230.0979	80.532608
231.097275	42.091675
231.115158	46.507462
233.058426	426.992676
233.128036	2169.206543
241.095627	74.324066
247.108047	1445.889648
250.155289	501.153351
259.104919	196.460922
264.132477	164.0466
269.092773	72.590828
272.139923	251.98114
276.134033	600.515808
277.108398	130.03006
288.106445	60.113239
288.135345	195.764954
288.169281	103.968864
294.080353	579.291443
296.073273	19.955303
298.155487	166.949097
299.138	444.285339
301.136353	55.874039
304.129486	1860.524414
309.126862	32.978157
311.105408	4097.388672
311.172668	235.309692
313.103302	189.949829
316.165039	397.580933
332.159637	99.509209
339.170776	357.156006
340.1297	89.055733
345.166504	53.664066
350.116943	695.194275
350.125946	117.65554
351.088409	65.891594
351.099579	76.231209
351.114075	61.903252
352.167755	228.490265
362.15387	489.426849
364.147552	62.612064
368.12735	3763.237305
368.147614	134.585678
378.183441	106.091385
380.164459	858.496643
390.148804	297.720001
396.194244	260.860413
396.209534	26.215109
408.15976	1023.012878
416.195984	84.299637
417.202545	70.229721
422.208466	65.580315
444.190033	59.964611
451.23468	488.006378
461.218292	121.385712
462.202606	555.162415
479.214752	103.803757
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486.203583	232.364685
515.215698	57.952347
515.234863	126.633156
525.218323	30.923723
526.196533	34.492596
535.267761	549.093628
543.230774	218.054153
553.276367	30.313292
557.247498	35.717628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218309
PEPMASS=406.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Egis-11150 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O
INCHI=InChI=1S/C19H21ClFN5O2/c1-25-19(27)17(20)15(11-23-25)22-6-9-26-7-4-12(5-8-26)18-14-3-2-13(21)10-16(14)28-24-18/h2-3,10-12,22H,4-9H2,1H3
INCHIAUX=BQNLTXZVZWVEDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218309
SCANS=6826
42.032936	98.730568
54.034142	286.007446
56.049362	1060.188721
58.064175	110.376038
67.053101	267.069458
68.049431	544.155396
69.057274	2039.878296
69.063354	114.671074
79.053642	415.484314
80.04966	431.190948
81.069473	397.330597
82.064789	1436.307495
83.028877	438.357025
84.080109	295.20993
93.056412	246.800018
93.070892	143.724792
94.064682	410.089264
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96.080887	5030.394043
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106.065727	218.947113
108.080124	689.95459
110.096085	3576.987061
111.021545	86.180992
111.027519	101.557022
115.05632	226.215714
120.080894	328.457855
121.087326	907.289612
123.078911	104.275208
135.059799	206.926453
138.034561	487.263397
138.067688	215.907455
143.012894	148.13472
146.049561	185.671906
148.056946	161.207428
149.075378	124.570244
150.03537	634.040344
158.023926	225.014893
162.048019	567.283508
162.070465	229.356201
176.050568	359.804108
176.058823	93.268593
177.072266	65.980171
178.066055	1128.923828
184.073669	132.114883
185.063904	110.946281
186.043182	1673.937988
188.041763	90.509918
188.054321	136.804947
188.088776	86.128105
190.066635	4311.513672
202.067505	91.423141
204.08287	1634.075439
218.088303	53.033886
218.096313	193.811569
221.108612	686.966125
231.093094	121.322319
233.108139	4640.136719
233.125641	121.141327
233.14621	98.107437
247.12468	17649.005859
247.144043	86.219055
249.155807	34.604134
406.14505	971.649902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218310
PEPMASS=509.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD123319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
INCHI=InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)
INCHIAUX=YSTVFDAKLDMYCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218310
SCANS=6827
104.06118	29.440626
105.07032	214.824158
106.07206	72.592247
118.065544	13.486627
132.079788	224.745544
133.088333	532.797241
147.109009	22.407862
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148.070541	43.36631
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148.099823	45.538212
148.111969	47635.964844
148.126633	392.224304
148.139679	19.426023
148.861511	13.756307
148.934006	21.898722
149.083984	17.072014
149.133545	37.902306
149.395416	30.804892
149.540512	15.032143
149.64949	13.778416
150.322754	20.220831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218311
PEPMASS=547.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218311
SCANS=6828
81.069031	12.37101
95.08461	28.059519
123.081345	29.063925
149.094131	12.052067
199.130386	16.961685
199.14534	51.77821
349.122009	55.467888
349.130676	153.496506
351.122284	23.816162
351.128235	44.660004
547.25116	54.662022
547.266846	1342.502319
547.284058	12.73782
547.310913	19.342077
549.274719	23.656389
550.242432	16.635326
550.261108	57.454205
550.268555	86.221397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218312
PEPMASS=525.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218312
SCANS=6829
27.296341	39.223804
40.564247	22.647343
42.033886	54.177219
44.049641	3747.126465
45.2202	23.14397
55.054047	134.685089
56.049088	262.893768
58.065529	418.55127
70.064659	271.131104
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82.028725	130.212921
82.06498	472.368744
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95.084198	296.875214
99.05513	3022.141113
99.064301	73.827797
102.054825	1811.055908
105.069077	116.075615
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111.054085	90.74646
111.080605	122.493263
124.113335	187.891251
125.014633	312.598083
125.095718	203.882584
128.105988	95.400871
137.113968	44.538914
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142.121506	142.965469
154.121429	151.62767
156.138016	1965.397827
156.146927	178.491714
163.030777	96.508499
168.100296	21.185656
181.134048	174.395004
199.144363	14479.375977
199.162048	107.214874
199.270279	10.78133
208.088806	6061.402832
208.099289	91.936394
211.088058	64.326469
327.133759	116.678154
327.146851	5404.109863
329.143616	1054.135254
329.160278	76.38131
375.185455	160.027618
462.21936	18.938711
494.242889	1531.824951
495.238403	154.067596
495.259888	31.663391
496.23291	274.859039
525.281982	108.538506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218313
PEPMASS=352.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218313
SCANS=6830
35.999767	68.0336
38.016041	54.733749
39.022617	415.660767
39.026146	164.717346
41.038643	1545.890747
41.609821	21.028339
55.054752	140.399948
56.049072	149.79808
57.05685	291.296478
57.069801	33033.398438
57.078899	255.567245
57.289593	20.557573
57.294346	15.43832
57.437931	22.228903
57.504066	12.453093
57.834278	12.63578
91.054733	175.615143
107.04908	1053.319824
107.711067	21.394524
109.027946	185.477127
116.106384	155.611816
120.076782	81.834206
120.081978	229.268219
123.042961	92.22419
133.052063	142.74646
135.04393	263.722046
148.077026	242.980591
151.062561	314.078827
166.086594	1750.161987
232.135086	121.188484
250.143814	9146.123047
250.162445	115.914017
251.166	50.47076
334.200592	941.613586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218314
PEPMASS=437.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218314
SCANS=6831
218.096832	46.805767
437.219604	294.491638
933.708374	10.32005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218315
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218315
SCANS=6832
42.034245	109.507759
51.023396	60.482548
70.065277	49.641735
71.048622	40.142605
77.038483	345.707916
79.053627	53.496235
88.720695	22.569822
91.054085	232.763062
93.070778	58.09705
100.075653	29.531818
102.048134	14.252955
103.026817	21.104357
103.054108	1999.619629
103.059258	35.028545
103.066917	12.52124
105.069717	1376.45752
106.039459	15.729391
115.053711	120.00724
117.056923	46.139744
117.06884	52.457874
118.064903	100.5326
118.072052	10.703079
119.072899	403.52121
120.072044	20.653185
120.08078	1960.731689
128.062012	50.184895
129.069061	78.247635
130.064804	162.916916
132.081833	68.130302
134.096375	6372.62207
134.119446	29.440939
135.092499	29.939205
142.064209	11.035015
143.073181	16.877447
144.080627	172.627777
148.076721	97.842834
149.078018	28.328978
151.054825	48.796844
151.056763	18.982195
152.061859	1863.400391
152.070358	55.294323
152.081024	22.429127
157.090729	66.717316
163.092865	13.662014
165.064087	22.711582
165.070007	1526.017822
165.08522	20.745262
166.071518	52.486965
167.076355	24.131075
167.085419	20477.3125
167.099167	104.794273
167.104492	102.121407
167.115479	22.887634
167.788849	12.32099
167.861801	19.792431
168.039688	14.120082
169.676727	15.55479
170.097107	470.977814
172.11293	262.821808
178.078583	33.231323
188.105255	16.965115
190.122757	3462.104004
190.13504	55.723816
190.140396	13.412188
193.102631	27.94241
194.095474	24.215805
196.111649	151.223099
222.131104	31.285814
226.122406	457.529999
269.135468	58.655426
328.0354	21.809565
328.146362	24.364235
328.154205	38.487926
328.169189	18226.332031
328.186127	41.680031
328.190735	33.535267
328.199554	19.800251
329.151459	22.214472
329.161072	18.623922
329.187653	25.646904
329.198212	14.562359
329.527679	11.143932
329.550507	18.964582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218316
PEPMASS=431.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TTA-A8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)
INCHIAUX=OURCOVUGQRXRTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218316
SCANS=6833
41.026245	26.642776
66.046532	370.488159
67.041771	130.070404
92.049278	214.374115
93.045753	99.151093
93.057259	7273.794922
93.068893	148.168655
94.041481	554.235901
104.049454	69.240067
116.048874	174.496094
121.052261	18074.060547
121.066643	282.915863
121.70565	15.364363
122.048203	47.267769
122.408188	22.254572
122.51136	23.287157
129.068298	55.587437
130.065598	149.425079
142.065002	147.466782
143.075424	46.554153
156.08136	73.629395
168.069672	484.926758
176.033829	74.433205
182.084549	776.798828
183.091782	6154.605957
183.112183	64.476189
184.109711	24.30615
204.03154	67.62191
204.042511	61.616863
204.051407	41.05349
204.063782	53385.453125
204.080551	325.034241
204.722214	26.362377
205.050323	30.958672
205.213089	34.52914
205.268509	11.292078
205.300903	45.398102
205.336563	11.041447
205.494141	21.654579
205.571411	30.774019
205.897232	19.605694
210.102142	46.656181
211.08696	800.3526
211.101959	70.294434
221.090744	285.748138
228.113571	3621.091553
229.109604	125.540352
431.1698	156.937943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218317
PEPMASS=534.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218317
SCANS=6834
109.06324	12.831762
135.043365	55.787525
223.088821	258.557251
225.084412	16.039877
251.082428	47.494949
251.127289	14.964455
306.106995	106.189247
306.11142	287.338501
383.145111	14.026492
478.145111	17.390423
488.220886	11.04945
516.197449	26.917852
534.183228	18.729343
534.20166	573.732971
534.205139	992.074707
534.222778	26.202579
536.183533	20.901968
536.19812	16.811069
536.204468	96.940796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218318
PEPMASS=512.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218318
SCANS=6835
41.038628	14.260446
55.054005	23.171461
58.065121	10.406437
64.233276	13.047713
67.066498	10.355354
72.081192	26.633829
77.038376	97.442459
79.053864	287.205719
84.080742	211.219788
89.040726	11.055974
91.054741	55.59787
101.041466	75.437088
105.056068	18.325737
105.069847	14.597136
107.049156	664.6922
107.054512	28.38649
115.05397	20.801134
116.05262	447.043579
116.058105	45.707657
117.06955	53.027149
125.060562	70.357857
127.085876	24.011316
132.081543	67.639359
133.065002	90.231941
135.044083	9198.146484
135.052536	114.355553
135.057388	88.345947
167.119827	15.879283
172.077942	22.78372
172.081558	12.947701
184.078598	20.998585
195.103531	15.000044
201.107605	179.14151
276.107025	16.063351
284.128296	619.603821
285.135986	54.819534
312.122833	21.418013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218319
PEPMASS=435.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218319
SCANS=6836
84.082664	23.505201
158.025497	107.099281
202.015396	142.788559
300.130493	346.917755
324.097473	348.086548
435.16748	3895.540283
435.197754	22.867754
436.213867	32.301453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218320
PEPMASS=413.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218320
SCANS=6837
42.034389	174.986023
56.049366	476.559692
57.070053	301.189789
67.053978	53.101604
70.028885	8169.726074
70.036858	86.306458
82.028297	108.12413
82.052902	69.382065
82.065277	181.849625
84.080681	7635.541992
84.091049	64.609283
85.077896	85.978828
88.039124	100.769157
92.049187	80.423248
96.069405	73.453972
108.012444	180.465302
109.039551	162.881577
109.076141	148.140274
110.059982	545.712036
112.075836	37.608341
119.015198	73.663933
119.084343	13.510358
122.082901	57.594128
133.990753	2889.95166
134.000244	63.644768
134.005661	37.585022
135.986908	48.660213
136.042679	1097.571777
148.086578	128.942139
149.069458	100.878464
162.021912	9253.996094
162.043884	38.750267
164.017883	131.606216
166.097519	81.952919
167.082367	648.34552
176.082397	144.078003
216.150131	138.260956
234.160599	1321.536621
245.095352	17801.115234
245.112228	131.908249
245.123276	13.172236
246.600937	23.729025
246.89772	23.481165
247.092224	413.953125
249.93573	16.527357
250.154907	1921.561035
273.087433	373.923401
278.149933	1095.412109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218321
PEPMASS=476.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1423018-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1
INCHI=InChI=1S/C28H29NO4S/c1-3-6-22(17-27(30)31)20-10-12-23(13-11-20)33-19-25-15-14-24(34-25)18-29-16-5-8-21-7-4-9-26(32-2)28(21)29/h4,7,9-15,22H,5,8,16-19H2,1-2H3,(H,30,31)
INCHIAUX=VJVDLRVFJTVWEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218321
SCANS=6838
43.01778	838.219604
55.018078	1359.197998
58.994812	2577.314697
65.038948	390.997345
66.04615	3816.977295
67.053963	922.956543
69.033661	1654.547607
70.994606	673.723999
77.038635	1030.669067
83.049088	1824.584717
84.002853	1533.187866
91.054001	1858.865112
93.033623	520.653259
97.010605	9016.492188
99.005432	362.666351
99.02652	481.818024
105.070358	842.146118
107.048851	1803.01355
109.010536	2192.123291
110.018433	206032.25
110.031136	7840.258789
110.322754	506.299652
110.32917	525.654663
111.043861	972.787842
112.014122	4720.262695
115.05426	2594.037842
117.06929	698.913513
119.048523	457.043793
119.085762	1404.380005
123.025688	475.592255
125.00576	558.702881
127.021156	2567.081055
127.053703	496.646454
128.061859	1812.925537
129.069717	4866.236816
131.048721	1573.177368
131.085266	742.078857
133.065247	1592.673096
135.026108	608.83313
136.075668	5406.427246
137.042221	643.951965
141.070038	2521.745117
143.04892	4756.893066
145.064804	2550.122803
147.025375	530.360291
147.045273	417.369019
147.068344	1629.157959
147.081085	1136.147583
148.075424	7233.667969
149.04097	400.499603
152.062424	470.421753
155.0504	526.774231
157.065125	7446.554199
159.081436	745.802124
160.076263	1219.035645
161.060059	1948.78479
162.091782	19520.466797
164.107208	18253.046875
165.070328	370.039612
167.084778	548.889038
168.057327	1107.321411
169.06517	6386.969727
173.043121	841.756714
173.061539	462.583527
174.091782	1001.901611
175.058212	861.865173
175.075912	2637.20874
175.099777	740.496277
176.107513	1712.948853
178.078644	585.922852
179.08551	629.583862
181.065109	867.146057
181.102112	480.201538
182.070358	403.785492
183.080978	580.839905
184.034988	376.924103
185.040802	705.704529
185.06041	1051.736328
187.02153	1991.269897
187.07634	665.203064
189.037872	1162.263672
190.077026	503.927338
191.085602	1700.928101
193.064911	412.396515
194.072479	631.467896
195.080505	1428.487671
201.037415	5953.293945
202.045151	21309.820312
202.079636	455.078949
203.071136	1622.988159
204.040512	999.377808
205.064819	1042.877319
205.100845	748.168396
206.108185	475.217133
207.081451	1051.524048
207.115189	358.841827
209.097076	1394.248901
210.051575	562.512695
211.057022	669.888733
213.037109	901.96759
214.044556	706.823181
215.052612	1137.975098
215.071152	827.136536
215.086716	355.756378
218.073486	814.282043
219.081146	5289.284668
223.076019	406.952301
223.111404	398.215668
224.066025	499.782074
225.0737	3105.604492
226.044846	410.42572
227.053513	476.727692
228.061356	445.301605
229.032074	1063.606079
229.069168	2177.123779
230.06604	379.544037
231.04808	4734.229004
233.096451	2205.838867
234.103989	2827.575439
235.059021	702.053406
236.064682	364.536407
237.037857	499.015411
237.091003	1071.902222
238.045578	2145.69458
239.088638	1647.452637
241.092239	1951.526245
243.084732	2007.280029
244.08046	872.401611
249.073486	556.153137
251.053452	904.874756
251.10788	721.893677
252.06012	1506.562378
253.06871	40659.96875
255.064941	1484.637085
255.080948	549.31543
256.05542	638.273987
257.064514	403.680817
261.091217	717.439575
262.098785	616.138428
267.084229	6865.139648
269.079437	470.124237
271.079041	5394.578613
272.110748	7559.905762
273.057678	4249.361816
279.102051	2398.293945
285.094879	12322.895508
287.09079	401.199249
295.079712	2821.443604
313.089508	23238.869141
315.083984	846.384338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218322
PEPMASS=446.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ssr125329 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
INCHI=InChI=1S/C27H37Cl2N/c1-2-30(23-8-4-3-5-9-23)10-6-7-18-16-24(28)27(25(29)17-18)26-21-12-19-11-20(14-21)15-22(26)13-19/h6-7,16-17,19-23,26H,2-5,8-15H2,1H3
INCHIAUX=PSJNVUMNHFTSSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218322
SCANS=6839
39.02396	102.196259
41.039066	358.47818
55.054874	1193.839478
57.070705	108.650314
58.064903	104.10437
65.038994	391.946381
67.038902	69.465691
67.054153	16187.193359
67.063087	145.578232
67.493484	28.55842
69.069504	1788.651978
69.07959	59.300625
77.038696	1539.487549
77.048767	64.619957
79.054092	9923.800781
79.060471	113.015152
79.071495	58.324738
81.069862	4166.138672
81.96138	31.159668
83.085579	640.241577
91.054054	2841.818604
93.069847	18055.798828
93.083954	143.359833
95.085388	78.245323
105.070862	137.521835
107.085579	11534.592773
107.092819	178.201248
107.09745	168.074844
119.083748	89.042824
126.128044	2196.520752
126.142761	146.908112
133.100983	1477.236084
135.088303	46.760918
135.098755	150.184616
135.11673	66715.757812
135.130753	744.760132
135.143066	17.693138
135.463104	30.509356
135.732819	22.74844
135.838959	24.656549
136.636963	25.607485
163.030899	701.432983
163.040253	147.48468
169.077271	363.427917
283.124969	389.453094
446.239014	6940.414551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218323
PEPMASS=490.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163380 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C
INCHI=InChI=1S/C25H29N3O4S/c1-3-9-22-14-15-23(27-33(31,32)18-20-11-5-4-6-12-20)25(30)28(22)17-24(29)26-16-21-13-8-7-10-19(21)2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218323
SCANS=6840
91.055061	110.222961
97.06398	76.915672
165.093292	110.574654
170.057785	255.134003
173.069473	1357.799561
187.084625	4687.508789
230.089371	77.680954
306.121216	332.976929
335.1604	2255.01709
433.291809	138.396088
488.313385	55.105255
489.340118	536.986938
490.18158	121.059647
491.296967	37.729645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218324
PEPMASS=468.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C
INCHI=InChI=1S/C25H29N3O4S/c1-3-9-22-14-15-23(27-33(31,32)18-20-11-5-4-6-12-20)25(30)28(22)17-24(29)26-16-21-13-8-7-10-19(21)2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218324
SCANS=6841
24.685963	62.605015
53.792717	59.32568
54.03376	506.829681
61.320389	57.933105
65.038353	1395.136108
77.038353	995.999939
79.053864	1455.826782
79.540138	45.229954
80.048264	256.305267
82.063843	185.256607
87.423149	46.131687
89.060966	82.975906
90.975876	111.104309
91.025131	80.987099
91.04261	155.293167
91.054482	120878.546875
91.065735	2361.586182
91.136147	16.830729
91.179024	33.146664
91.31855	26.611767
91.331169	260.50885
91.337143	189.234238
91.418243	41.65369
91.639473	74.817039
91.785027	17.580704
92.012375	20.887953
92.037186	65.785973
92.049805	141.781204
92.123283	51.888412
92.250244	23.24341
92.403076	21.054131
92.422005	26.654383
92.594215	33.529995
93.070297	947.561462
94.054253	38.010723
95.060448	321.413635
97.997314	19.390505
103.054398	782.611755
104.053185	56.136398
104.855774	82.635193
105.046944	32.850372
105.056702	46.984928
105.069946	35844.050781
105.081833	296.838531
105.537933	17.34552
105.932854	33.233704
106.065254	522.592712
106.158432	29.124617
107.060684	433.55838
108.068268	368.492828
109.052826	185.830704
117.070419	228.710159
118.064384	745.572327
120.08049	327.450226
121.065048	1031.798096
121.077179	113.783798
121.088699	173.744049
123.054855	4751.443848
123.091888	1594.275757
132.080933	262.019684
133.077469	148.804504
134.046585	109.534004
135.054626	318.678253
135.091827	913.615356
136.063202	10256.02832
136.075211	106.550789
136.94339	20.250946
137.083633	2932.623047
137.107986	249.144363
138.078659	335.151855
146.060043	204.192734
149.070801	1812.126709
149.082443	182.99382
149.105637	86.299843
151.086487	2421.640869
152.094696	4379.599121
153.068817	79.276085
153.109741	47.529499
160.074905	111.557999
163.050125	443.222839
163.086823	3499.598633
164.057816	931.437988
164.107803	122.011215
165.102264	7485.347656
166.076584	174.395935
166.100189	137.279999
177.066635	354.80127
177.101807	59.294155
180.095047	188.558228
181.042221	95.766098
183.091995	131.54422
191.081177	316.718048
192.089767	3708.825439
195.117538	832.378662
196.099869	295.349823
199.052444	155.630051
209.116608	244.303848
212.096008	80.863075
213.102081	824.229309
225.139542	501.732117
228.14003	44.071739
237.139801	56.791897
239.049271	146.547134
241.13269	969.624451
242.143036	2470.267578
253.132172	232.567368
254.141312	142.269608
255.149246	5178.53125
283.144806	4136.743164
298.156342	101.280655
299.161896	43.989006
313.178314	825.98999
346.200775	153.563446
347.106079	4105.068848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218325
PEPMASS=483.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SV2NZO0LAU [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1
INCHI=InChI=1S/C30H30N2O4/c1-6-16-36-24-13-14-26-25(18-24)29(23-11-9-22(10-12-23)20(3)4)31-30(33)32(26)19-21-8-15-27(34-5)28(17-21)35-7-2/h1,8-15,17-18,20H,7,16,19H2,2-5H3
INCHIAUX=IIBRYYCFSIBSFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218325
SCANS=6842
60.68261	84.491608
65.038734	290.014862
77.038612	1125.993164
79.053871	1756.640869
81.069817	1887.398438
91.05497	1713.186401
94.041214	4153.909668
95.050941	333.062744
105.033051	727.233215
105.07016	503.164062
106.04142	960.924927
107.047989	2564.417969
109.06459	6147.263184
119.049469	103.856224
121.064606	550.518311
122.036057	23721.060547
122.050201	298.037079
122.764114	11.712451
135.043732	754.031677
136.052322	76.73172
137.034531	482.519958
137.060043	279624.5
137.073639	15282.116211
137.194443	15.424901
137.399216	634.188293
137.665802	52.718872
137.808655	21.862648
137.905563	57.523716
138.369324	44.287548
140.309891	47.673916
164.871384	82.006424
165.091476	256850.59375
165.107269	8041.772461
165.464569	634.003479
165.472519	722.149719
165.805283	87.229744
165.835144	34.137352
165.992249	52.95504
166.079605	82.888336
166.148773	45.04496
166.217819	25.875494
166.265533	15.319663
166.278275	14.594367
166.32312	14.025691
166.363037	18.894762
166.6465	42.836956
166.734741	119.187889
166.981201	13.163043
306.165009	90.364624
333.15863	341.017792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218326
PEPMASS=358.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Farnesyl Thiosalicylic Acid Amide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O
INCHI=InChI=1S/C22H31NOS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H2,23,24)
INCHIAUX=GZTMFRUGZMZCRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218326
SCANS=6843
37.007294	106.0
65.040146	86.0
67.054268	156.0
69.070389	258.0
76.083595	11.0
81.069778	591.0
81.151978	13.0
83.084465	401.0
91.055199	237.0
93.068512	261.0
93.074532	89.0
93.080597	32.0
93.525101	27.0
95.08577	370.265656
95.617569	26.0
105.070274	271.0
107.0746	102.0
107.083336	238.0
109.009575	208.0
109.103951	245.0
117.068207	95.0
119.059753	63.0
119.083748	96.0
121.101257	388.0
123.115883	141.0
130.077835	40.0
135.024963	105.0
135.116226	117.0
137.003693	277.0
137.179733	27.0
139.112488	62.0
142.900253	100.0
147.026337	70.0
147.119507	91.0
150.137283	70.0
154.033066	157.0
156.095642	86.0
162.064087	11.0
177.038834	84.0
177.164246	100.0
187.059265	89.0
196.346252	11.0
199.060303	82.0
203.178635	173.0
206.198608	51.0
341.190216	63.0
357.261536	96.0
358.15863	64.0
371.177856	11.0
559.89386	11.0
621.999207	11.0
789.994324	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218327
PEPMASS=445.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F
INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218327
SCANS=6844
39.02351	224.603836
41.038681	759.034912
43.054585	706.870239
55.054333	114.949165
57.069679	2973.550049
69.069077	26.786091
71.084747	522.076538
91.054245	341.773651
91.401108	21.572762
95.08754	43.534698
105.06942	1593.611328
109.044731	242.996689
116.051056	70.450638
116.143547	1409.616211
117.070015	492.120972
119.085266	5685.422363
119.096642	139.140411
121.003853	26.742397
129.049149	40.60054
130.046448	154.000336
133.101105	665.658264
133.110046	53.836113
136.056519	204.295807
139.035004	140.787903
142.043823	57.306992
143.051926	137.904694
154.045959	103.553276
156.062485	2671.063721
156.070953	57.506531
161.130875	77.891357
175.148987	3102.268311
199.06839	84.698654
234.109634	1279.395508
297.176971	94.547768
304.187531	3267.887451
305.18042	189.917923
443.334442	1716.757202
444.358398	117.835793
445.302856	535.101929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218328
PEPMASS=467.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F
INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218328
SCANS=6845
32.617016	11.0
43.017616	90.0
57.069878	113.0
75.678627	11.0
89.059486	169.0
105.323349	11.0
109.100975	78.0
337.507111	11.0
467.269287	118.577774
467.290619	293.695129
468.307129	43.0
973.691956	11.0
1135.077148	11.0
1212.705933	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218329
PEPMASS=423.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pcf 39 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)OCCCCCn1cnc2c1[nH]cnc2=O)C(=O)O
INCHI=InChI=1S/C17H26N8O5/c18-16(19)20-6-4-5-11(15(27)28)24-17(29)30-8-3-1-2-7-25-10-23-12-13(25)21-9-22-14(12)26/h9-11H,1-8H2,(H,24,29)(H,27,28)(H4,18,19,20)(H,21,22,26)
INCHIAUX=UXOOSQUBNBVHPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218329
SCANS=6846
36.994144	128.95401
39.011127	391.885773
41.027767	479.190186
44.03952	102.334885
60.049934	551.916809
62.017319	253.369507
68.044243	280.63205
69.065323	2726.240723
69.073586	83.575867
70.011871	28.345736
70.031441	157.689407
70.060768	9580.733398
70.066818	200.225571
71.044907	830.071838
74.019539	134.673904
81.030556	84.131264
88.073837	539.806702
95.057739	311.787598
96.042206	493.546753
98.057869	307.38913
99.041557	332.052704
110.033966	623.81012
112.085762	1093.014404
113.069908	1915.296143
114.05352	1980.799438
115.08519	528.133301
116.069397	618.350403
119.034958	113.234108
120.054863	276.321442
130.08551	133.457367
130.092865	149.258408
130.10025	213.326096
137.045593	13243.833984
137.059219	232.638763
137.067657	120.372093
138.065567	2591.286377
138.398071	39.29974
141.06456	101.44651
149.045502	1087.095581
158.09343	195.544693
162.102982	111.840309
163.061203	115.321442
175.118286	278.122467
189.076096	100.542633
201.097565	584.58606
205.109299	3724.88501
219.108368	231.006714
223.118652	2400.683105
227.138046	127.393799
248.109863	146.319382
266.125	13428.793945
266.149323	87.608269
267.109375	607.260864
270.543823	24.560207
346.151703	113.831528
360.177277	534.335938
362.166229	293.744202
363.177979	3677.428223
364.161591	874.512329
381.189056	126.833588
388.171539	442.518341
406.184723	499.891724
423.210907	4123.072266
423.237335	98.98243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218330
PEPMASS=293.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CARTEOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
INCHI=InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)
INCHIAUX=LWAFSWPYPHEXKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218330
SCANS=6847
39.01144	586.833252
41.027672	1344.381348
55.010612	3522.371826
55.019604	39.374115
56.042301	11234.109375
57.022903	41.183002
57.0271	161.617767
57.063004	9200.348633
57.068581	180.531311
57.072506	37.048702
57.627792	36.866467
58.588287	40.446239
67.049812	111.778244
74.055893	8816.793945
74.066154	132.732513
76.185585	48.550098
77.03363	308.751007
79.049751	406.798553
79.057121	88.642235
91.052063	781.910095
92.047661	244.542603
94.063858	515.729736
103.052956	771.55481
105.068512	337.180878
106.064026	190.043198
108.079315	143.628586
110.058739	933.615051
116.04882	584.859497
117.071198	243.317688
118.064514	2059.687744
119.047279	111.924866
120.079819	1000.432495
121.067322	75.838173
122.058975	9984.648438
129.070175	418.009888
130.064133	684.878906
131.048279	259.871643
132.080597	1649.450928
133.052292	963.693726
136.0755	1585.623169
142.063385	105.259872
143.03804	267.516205
144.059967	89.328423
144.078201	311.207977
146.059952	963.231201
146.096558	827.538513
148.075485	2667.650879
158.060013	1128.920288
160.038879	29.50886
160.076004	3228.108643
161.046677	695.553223
163.379715	38.048653
164.070419	9620.973633
164.081818	211.861664
174.054474	288.032166
174.091034	2982.282471
176.070938	2440.005371
187.063461	187.119827
190.086624	7177.517578
201.075562	77.051582
202.086685	16466.185547
202.103302	121.359871
220.096939	451.78717
237.12355	5314.491699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218331
PEPMASS=508.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-562271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c(CNc2nc(Nc3cc4c(cc3)NC(=O)C4)ncc2C(F)(F)F)cccn1)S(C)(=O)=O
INCHI=InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
INCHIAUX=MZDKLVOWGIOKTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218331
SCANS=6848
65.035919	216.206985
67.037132	61.908131
80.047043	72.898849
92.046982	4205.761719
94.051476	78.101021
104.050117	60.811245
105.043091	69.926727
107.059326	353.46283
109.074493	790.888489
110.058334	896.645386
117.024658	270.089661
118.051643	699.126282
119.060036	2809.088623
119.06694	254.21051
120.05484	106.030746
121.048546	48.512093
121.075127	47535.15625
121.087769	401.269196
121.395943	28.196369
122.120384	10.433921
122.810623	15.612179
136.085022	290.044617
148.061127	210.663239
173.058701	254.555588
187.053711	81.346458
199.053406	3032.342285
201.048798	41.516346
250.095413	87.49176
252.110229	43.347946
282.097321	187.853302
308.074097	225.951675
309.082764	11753.735352
310.105316	155.067505
310.121277	15.596203
321.080933	219.058731
322.085663	134.789536
359.106232	52.028294
360.156891	226.549469
368.130737	76.538139
369.132355	733.388977
377.092773	52.986176
389.140167	853.981934
397.101929	470.59729
414.128876	544.804688
428.144745	107.765793
429.151947	6458.342285
429.171783	163.778442
468.127472	266.746216
488.131073	1840.367676
508.117767	73.807449
508.137665	10653.392578
508.157562	193.511642
508.325165	73.971275
510.137634	277.482391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218332
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218332
SCANS=6849
39.010582	52.557076
41.028442	110.695793
42.023323	194.878189
43.007523	38.989258
44.039524	1376.488403
44.043724	12.563575
55.046814	1066.717529
56.042538	1099.771118
56.052402	12.074244
57.064045	26.19499
69.053429	45.760708
69.06514	377.240112
70.060394	2136.156006
70.066231	123.620285
77.034569	14.207176
79.050766	568.858582
81.066414	1870.327881
81.075325	49.739632
83.07058	108.790535
84.077141	155.702621
98.094635	27028.642578
98.10582	233.795547
98.389267	17.287712
99.110855	44.349136
99.191551	18.39031
109.044029	518.294434
139.034195	86.870285
153.049423	44.016293
159.041641	7504.147949
159.051712	69.530731
159.599762	13.309256
160.036179	23.236103
160.051422	21.518473
160.058746	13.278872
169.167236	60.566051
170.17308	134.735291
173.056335	101.863014
200.069489	45.433689
284.059631	18.681362
284.077881	62.193878
284.126038	54540.460938
284.146149	697.411133
284.277435	10.457271
284.625	33.139339
284.751984	20.966454
285.018066	35.919643
285.144806	61.107689
285.73877	20.304714
285.822754	16.41992
286.080353	16.767036
286.14389	63.716854
355.199799	388.807526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218333
PEPMASS=377.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciprazafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC1CC1)c1c(C(=O)c2ccccc2Cl)cc(Cl)cc1
INCHI=InChI=1S/C19H18Cl2N2O2/c1-23(18(24)11-22-13-7-8-13)17-9-6-12(20)10-15(17)19(25)14-4-2-3-5-16(14)21/h2-6,9-10,13,22H,7-8,11H2,1H3
INCHIAUX=GUHPHHSNJRSHLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218333
SCANS=6850
39.010715	185.806091
41.028152	465.44519
42.023155	1986.662476
43.043457	183.262024
55.034603	45.693108
68.044952	251.818604
70.060326	12286.490234
70.070412	142.175156
70.759827	10.563579
77.035851	55.250263
89.035309	82.584946
98.059021	188.350174
104.046143	79.770187
110.997643	179.923416
125.014442	391.494904
133.051178	163.915894
138.995285	722.8927
139.003693	95.059669
140.025055	281.41925
140.990387	112.516426
150.011551	223.463318
165.068069	17.366705
168.021652	517.652466
170.01889	196.723724
209.084686	33.24332
213.0327	198.625732
215.026642	100.228096
226.044601	50.038506
227.049789	914.585938
244.045059	155.667221
244.053329	761.440918
262.018616	1622.614868
263.012329	99.532204
264.016479	597.954163
280.029266	1195.937012
282.026764	424.665436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218334
PEPMASS=431.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-00217830 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(nc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc2)N1
INCHI=InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
INCHIAUX=QGNOXTFZOLDODX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218334
SCANS=6851
41.027817	95.19516
42.023098	159.55162
44.039066	476.89325
53.031654	39.627258
55.009377	14.75399
55.047031	1299.051636
56.042309	4030.402588
56.052654	96.741058
57.063148	152.939011
58.058083	66.39389
69.064796	1497.418823
70.060623	2281.602051
71.059509	49.534698
73.695541	24.544556
78.031693	11.335651
81.066689	83.249588
84.077568	3103.499268
96.078087	501.354584
97.07338	44.0238
98.094521	27324.060547
98.106155	297.996216
98.231262	13.39653
98.26078	25.986277
98.383034	28.129011
98.591911	16.049517
99.091667	112.035164
99.101814	127.910866
99.114685	20.186701
99.162376	14.294703
99.548698	14.059765
100.110535	13.649013
105.043327	120.127541
106.045792	36.431831
107.057846	77.0867
110.094261	90.015663
112.111023	396.248169
115.052078	36.272976
119.084457	27.931665
123.05574	150.328629
124.113655	47.111801
125.108208	18.46138
128.06102	95.234985
129.068192	364.765411
141.068848	698.502319
142.063995	60.646839
149.069962	79.407249
153.069351	151.660934
154.065582	58.548904
154.069534	67.424179
155.073303	72.553391
155.08493	35.179443
157.085922	40.062614
165.066376	373.567871
167.073196	356.614777
167.867401	47.430786
168.080643	952.469482
168.086258	95.667397
170.096161	988.776123
170.108261	12.574164
170.117386	18.585495
177.065506	143.914337
182.096909	386.363739
184.112808	174.057388
185.113113	37.110909
198.126724	356.365906
210.111786	18.502592
210.116882	134.431534
219.112518	110.873627
225.138275	200.224731
265.170563	40.451878
267.108765	61.885433
267.141113	37.077888
267.153687	41.375786
267.168701	108.194199
267.185516	40945.953125
267.205414	349.184937
267.248322	15.349861
267.432281	16.716799
267.542725	19.102203
267.667389	21.121861
267.994629	11.836015
268.14035	19.266268
268.174377	28.62105
268.213409	51.056267
268.268951	19.182827
268.318634	15.850715
268.331024	20.074776
268.342285	13.484272
268.713196	18.153923
268.76825	10.471903
268.893158	14.078727
268.961395	18.005726
268.971283	17.131971
269.067017	10.523721
269.085541	25.304228
269.182953	51.039234
269.475006	11.864983
270.488403	11.758987
429.223877	25.605667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218335
PEPMASS=334.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbetapentane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
INCHIAUX=CFJMRBQWBDQYMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218335
SCANS=6852
32.591373	30.418318
42.022495	63.713242
44.039413	2683.447754
44.045574	73.213531
44.826149	15.451425
45.023384	198.757553
55.011799	21.809261
58.057777	91.227592
65.00106	17.659981
65.032242	55.839958
67.049606	424.2099
69.034706	17.450417
70.060379	158.316376
72.076309	4497.337891
73.024178	878.395752
73.031021	33.227451
74.866623	11.557257
77.035759	77.478622
79.050911	80.416046
83.081696	14.563669
91.051704	4410.035645
91.06517	83.047798
92.789986	10.592636
99.042763	144.02504
100.073586	188.804947
100.110214	10993.712891
100.120705	91.822319
103.052811	18.105442
105.031975	214.652939
115.097153	43.206047
116.107018	38.826061
117.068672	48.760796
130.076508	22.660606
131.084549	41.710266
144.137222	90.700066
145.100998	2240.420898
146.123398	35.791191
149.059357	116.062088
155.085205	35.438892
173.092941	41.624825
217.122559	691.384766
217.127701	35.119732
334.236664	2036.447998
334.246185	45.021191
334.258911	45.233128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218336
PEPMASS=483.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SV2NZO0LAU [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1cc2c(cc1)n(Cc1cc(OCC)c(OC)cc1)c(=O)nc2-c1ccc(C(C)C)cc1
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INCHIAUX=IIBRYYCFSIBSFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218336
SCANS=6853
65.033371	408.124481
69.029091	97.898079
77.03524	1320.317749
78.04261	184.296356
79.050217	1802.827026
79.055458	99.034973
81.065964	1514.457275
91.052063	2243.324463
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105.031822	566.213623
105.067139	289.624298
106.039574	915.01355
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122.035164	18811.957031
131.046478	117.869499
133.063797	380.589203
135.04335	870.845032
137.013626	30.850319
137.059387	235311.578125
137.073181	9966.010742
137.109253	57.617901
137.15976	66.270775
137.406174	608.281006
137.711807	42.550961
137.76503	51.156075
138.220474	15.640091
138.562012	16.742008
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165.001968	122.121094
165.070129	114.277168
165.074875	87.570137
165.091263	332804.9375
165.106567	15598.546875
165.299347	19.878902
165.46431	759.131592
165.472229	956.274841
165.692749	21.353516
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165.858566	27.735615
165.96109	105.372696
165.968109	23.646484
166.009827	53.515984
166.045013	48.952236
166.06221	32.496803
166.156036	11.0
166.329895	63.570137
166.340317	24.149681
166.348495	56.461826
166.4561	12.29936
166.5392	27.802557
166.571625	38.149681
166.882538	35.353516
167.409241	28.449041
173.913742	30.407671
262.114899	90.079727
305.165344	971.458618
333.160004	559.010132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218337
PEPMASS=423.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=875787-07-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2c(Cl)cc(F)cc2)cc1
INCHI=InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2
INCHIAUX=KYWWJENKIMRJBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218337
SCANS=6854
56.20351	10.372825
83.02533	164.73497
107.02774	1305.680542
116.989708	327.647339
143.005402	109547.890625
143.020218	1027.067749
143.351379	61.014915
143.358475	88.232109
143.564056	29.149923
143.772781	78.7771
143.805267	41.560917
143.817383	56.425037
144.609222	16.592365
145.002579	14109.366211
145.013702	418.676147
146.041336	28.676029
403.05777	118.477249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218338
PEPMASS=617.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218338
SCANS=6855
55.010334	1542.455933
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101.069908	55.809147
102.031418	67.165558
104.051384	48.953087
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107.04715	350.811005
108.04274	815.693115
111.053825	140.925186
112.03788	51.647537
112.083488	35.294865
113.034683	177.481064
113.070015	615.01886
119.04882	659.440552
119.070946	162.270508
120.07991	356.43576
121.062622	56.482105
123.05307	77.059395
125.070564	65.401222
130.032059	136.049774
131.047104	76.785362
132.080261	71.963921
135.055603	133.356995
135.064621	40.40329
136.038712	1635.680664
136.075424	11612.330078
136.087631	95.758186
136.097504	43.546413
137.071243	94.622131
139.051056	237.491776
141.054077	48.169262
141.065491	1485.736694
142.060287	116.532333
146.033737	39.963032
146.096741	156.344559
147.041718	152.512207
147.053726	45.37833
148.042557	182.106232
148.071472	63.45911
148.096619	67.042152
148.104156	48.986774
148.111908	14526.826172
148.126022	125.485992
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157.066177	53.072941
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177.069412	671.544006
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202.084	117.972061
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220.111557	68.913185
230.0811	4287.223145
230.125427	72.004845
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232.122406	53.937168
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233.128906	1765.060547
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294.074432	94.034767
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298.155701	305.383179
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311.105865	2811.64209
311.11795	72.623085
311.178528	114.424484
314.149017	53.611382
316.164093	266.201691
332.153717	53.484749
334.159424	73.19503
339.170502	91.678299
342.144104	70.662651
344.160431	161.873672
350.117157	569.10907
351.125	94.998512
352.168671	113.296822
352.173584	138.988617
362.153137	560.703003
368.126434	2018.210327
368.15686	40.259758
378.182953	89.913956
380.164459	553.453369
381.158905	80.148506
390.148254	118.55896
396.187866	88.624664
408.157898	763.207397
416.194824	81.970863
434.20993	38.463467
451.229858	291.887482
451.236084	76.195366
462.203156	480.194427
463.19632	42.581535
479.232391	265.093262
486.201324	145.167358
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508.241028	36.170746
515.233887	171.543579
535.266296	325.007416
543.22522	218.435837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218339
PEPMASS=639.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DGRBIBZHQFWCCU-JNMKZNQNSA-N [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C(=O)CNC(=O)C(CC[S+](C)[O-])NC(=O)C(N)Cc1ccc(O)cc1)C(Cc1ccccc1)C(=O)NNC(C)=O
INCHI=InChI=1S/C29H40N6O7S/c1-4-35(25(29(41)34-33-19(2)36)17-20-8-6-5-7-9-20)26(38)18-31-28(40)24(14-15-43(3)42)32-27(39)23(30)16-21-10-12-22(37)13-11-21/h5-13,23-25,37H,4,14-18,30H2,1-3H3,(H,31,40)(H,32,39)(H,33,36)(H,34,41)
INCHIAUX=DGRBIBZHQFWCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218339
SCANS=6856
148.111801	101.71019
247.110779	51.182671
370.160126	84.367249
400.158478	50.613846
532.21875	163.704926
548.237366	330.987946
575.259521	2255.102295
624.23114	94.992691
639.254456	428.674835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218340
PEPMASS=428.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Egis-11150 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O
INCHI=InChI=1S/C19H21ClFN5O2/c1-25-19(27)17(20)15(11-23-25)22-6-9-26-7-4-12(5-8-26)18-14-3-2-13(21)10-16(14)28-24-18/h2-3,10-12,22H,4-9H2,1H3
INCHIAUX=BQNLTXZVZWVEDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218340
SCANS=6857
35.318317	11.0
73.447624	11.0
79.017754	111.0
88.035652	120.0
93.813316	11.0
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107.489769	11.0
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113.057648	92.0
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201.891037	11.0
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241.571793	11.0
271.075104	100.0
283.010773	85.0
317.054871	110.0
353.156006	128.0
404.785583	11.0
411.107819	53.0
414.234558	49.0
632.24762	11.0
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1164.739868	11.0
1170.105347	11.0
1250.954224	11.0
1254.956299	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218341
PEPMASS=406.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Egis-11150 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc(NCCN2CCC(c3noc4c3ccc(F)c4)CC2)c(Cl)c1=O
INCHI=InChI=1S/C19H21ClFN5O2/c1-25-19(27)17(20)15(11-23-25)22-6-9-26-7-4-12(5-8-26)18-14-3-2-13(21)10-16(14)28-24-18/h2-3,10-12,22H,4-9H2,1H3
INCHIAUX=BQNLTXZVZWVEDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218341
SCANS=6858
39.011097	87.290611
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42.02277	216.775055
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80.046463	195.712723
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183.101547	34.190685
186.043945	1197.922974
186.060455	52.480583
187.053604	107.734398
188.038895	229.112122
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190.066269	4185.239258
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192.083679	72.741943
202.06662	108.174294
203.081512	26.9569
204.081619	1371.215088
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206.110611	24.880068
218.096619	144.104797
221.109009	786.22876
221.123352	46.161636
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231.092651	84.087402
233.108627	4944.272949
233.140106	67.873077
234.013824	18.499142
246.113464	59.711559
247.124344	15655.431641
247.14238	132.680603
247.153473	19.762007
370.170441	70.482651
375.099792	25.838676
406.144165	1412.461792
408.139526	171.703384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218342
PEPMASS=509.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD123319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(C)C)ccc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
INCHI=InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)
INCHIAUX=YSTVFDAKLDMYCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218342
SCANS=6859
78.040733	118.353012
91.052254	75.968765
103.051804	55.886593
105.067993	168.300934
132.0802	222.713486
133.088333	821.24585
147.104874	61.485653
148.097015	93.996552
148.111832	56165.847656
148.121017	113.543716
148.127487	350.701813
148.465637	79.016418
148.473282	56.806416
148.966904	15.605133
148.988434	38.09095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218343
PEPMASS=547.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218343
SCANS=6860
159.120911	11.783381
199.142303	94.708054
295.079437	12.495072
349.129242	141.852203
351.125336	38.973907
547.266541	720.254761
547.289551	21.969593
548.247131	17.339029
549.247681	22.762707
549.256836	24.040323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218344
PEPMASS=525.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-27999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cc(Cl)ccc2)C1)CC1CCCOC1
INCHI=InChI=1S/C26H41ClN4O5/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)
INCHIAUX=NXWASIVXQMMPLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218344
SCANS=6861
21.526688	42.835377
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44.039494	3917.789551
44.045925	116.729965
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55.046978	97.264244
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70.023247	62.097626
70.060173	530.366455
71.044365	78.472878
79.050781	396.675079
82.025574	64.856522
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85.06324	47.779091
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88.119972	16.973946
95.083351	289.762848
96.07888	232.425049
97.063751	97.484383
98.093933	76.200569
99.052902	2894.104492
102.053322	3020.611084
107.084663	148.013351
109.087288	64.909637
110.093735	205.051819
120.064323	44.943008
122.094353	89.061455
123.080475	185.813202
124.109795	210.302216
125.01326	117.311188
125.093246	129.463089
136.112152	63.398888
139.085159	65.211861
141.071182	42.146935
142.07756	79.31736
142.123032	577.887268
149.014618	59.331596
156.126587	79.268661
156.138199	2423.38623
163.031311	115.673012
168.100784	117.71051
177.046585	40.485374
181.132187	351.285461
191.062866	64.607933
199.144165	14322.454102
199.152969	339.944366
199.165405	200.066605
199.177628	41.52132
201.153702	62.946892
201.281372	15.109388
208.088821	6330.692383
209.097504	29.719315
209.798218	23.666674
234.07016	142.642883
263.095459	80.592583
327.146973	4802.837402
327.156708	40.985802
327.168457	92.077126
328.137909	18.663057
329.158508	128.368744
375.183533	249.055573
494.222107	64.352562
494.242065	1335.135498
509.266235	42.650021
525.279968	223.480347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218345
PEPMASS=352.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dipivefrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)c1cc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
INCHIAUX=OCUJLLGVOUDECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218345
SCANS=6862
35.269455	47.312225
36.539852	58.063866
38.003056	101.65374
39.01104	486.851868
39.551044	12.653216
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42.022167	106.571426
55.047119	68.858055
57.050678	483.86203
57.056046	72.155304
57.062931	31399.607422
57.068443	17.121746
57.072296	344.346375
57.119125	11.157475
57.282753	86.448418
57.287533	47.627438
57.5588	19.500921
57.914997	22.939459
57.974812	22.450283
58.654537	23.401083
79.050385	220.211166
85.062004	40.784225
91.05175	100.196243
93.054985	61.769909
97.064133	26.304941
107.047737	781.703308
108.078873	34.928078
109.025772	127.714432
116.106201	46.17627
119.047752	73.730522
120.08139	206.069748
122.057159	49.970585
125.059021	50.092724
133.05304	66.467438
135.041824	337.006744
146.06221	27.116777
148.074951	162.254272
148.08223	34.027897
151.062088	192.622528
166.085892	1882.115601
232.128555	27.526855
232.134674	91.524414
233.138351	61.826397
250.125122	71.926582
250.143631	9335.180664
250.16037	111.60791
251.68602	17.268412
334.19989	871.228394
334.228088	37.808014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218346
PEPMASS=415.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Asimadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1
INCHI=InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3
INCHIAUX=JHLHNYVMZCADTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218346
SCANS=6863
42.02301	58.478638
56.04195	30.147987
68.044624	35.456444
77.034729	293.003784
91.052292	260.258575
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100.072823	34.49448
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120.080261	1539.972412
120.091179	37.949516
128.060242	39.778458
130.064575	146.969116
132.0802	168.852386
133.066162	42.572411
134.09584	4849.710938
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134.113495	54.52914
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141.070786	37.023083
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145.34874	11.11474
148.075638	174.316864
149.769821	15.573231
151.054031	56.440243
152.061813	1360.222656
165.069702	1277.394531
165.07489	64.260941
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167.072464	41.317188
167.085373	17567.832031
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167.104233	95.681465
167.162018	22.193449
170.090744	41.246777
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188.10791	19.311115
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190.12236	2646.34082
190.140228	25.813877
191.119598	31.530912
196.111267	47.129234
226.122452	392.387878
269.132629	39.913208
328.153931	36.502831
328.169586	14409.94043
328.191223	51.830521
329.187164	91.490891
329.574615	12.874564
331.057709	10.492226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218348
PEPMASS=431.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TTA-A8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ncc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)
INCHIAUX=OURCOVUGQRXRTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218348
SCANS=6865
40.392094	14.470815
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92.046867	174.712799
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104.048515	30.811253
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120.044708	49.298409
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121.051353	20205.953125
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122.078224	20.620895
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128.063278	46.825935
130.065796	36.14082
135.065582	37.139694
136.054413	107.275734
142.062805	77.919594
154.061478	16.600801
155.061371	38.342358
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168.069519	317.446503
176.03064	22.411442
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182.083771	466.010101
183.091553	5770.814941
183.103317	159.028931
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184.057465	81.781502
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204.017105	61.365509
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204.079865	435.510895
204.22757	10.93781
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204.317352	26.111425
204.381241	16.332396
204.426315	10.124056
204.478897	70.907921
204.487808	53.357746
204.6362	14.068876
204.73764	15.768409
204.910461	12.045031
204.931763	31.652903
204.959564	40.303921
204.9767	14.779506
205.014694	17.322769
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205.136703	11.413754
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205.744232	12.4706
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206.222275	11.602344
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210.104248	35.008522
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221.089371	461.533142
228.113464	3613.90918
228.130844	31.499298
267.191925	42.915764
431.171997	116.015999
432.174316	84.095139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218349
PEPMASS=534.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
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INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218349
SCANS=6866
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352.116486	18.126791
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534.241272	13.110533
535.18811	14.677279
536.199402	54.610641
536.225281	10.118631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218350
PEPMASS=512.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218350
SCANS=6867
56.042667	13.986538
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70.060936	57.762482
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121.099236	10.070254
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134.059189	65.346741
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172.0784	66.090179
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201.105316	93.503723
284.113617	11.874077
284.122009	32.998405
284.128326	752.397644
284.136292	61.658016
284.139709	31.089424
285.123383	10.272354
312.122192	22.324144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218351
PEPMASS=413.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
INCHI=InChI=1S/C18H28N4O5S/c1-18(2,3)14-12-15(20-27-14)19-16(23)13-6-4-5-7-22(13)17(24)21-8-10-28(25,26)11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218351
SCANS=6868
42.024181	175.443085
44.040874	34.622852
54.685814	66.576057
55.047348	127.822433
56.041969	220.260895
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67.049217	106.360191
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122.083908	39.730671
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136.041519	775.436584
136.083893	73.120132
141.103302	74.597908
150.103928	74.465912
162.021713	8067.442871
162.030518	38.187656
162.04657	25.030043
162.890182	12.139106
163.35817	13.582283
167.081833	426.242981
176.07753	114.305351
177.092438	50.352421
189.137756	18.188686
207.149261	89.540047
216.149414	122.919243
234.159744	996.535522
235.157562	71.892838
245.083817	21.618328
245.095276	16660.433594
245.114883	77.056488
246.091629	52.091484
246.115906	73.084618
250.155167	2062.085449
273.093079	130.172302
278.150757	979.837646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218352
PEPMASS=435.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3354553 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(NC(=O)C2CCCCN2C(=O)N2CCS(=O)(=O)CC2)no1
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INCHIAUX=VBVSLBXYPFYZIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218352
SCANS=6869
84.077896	42.287174
158.024048	131.288574
300.130493	656.470703
324.101868	276.53418
330.48642	33.475231
435.166779	4202.577148
436.194214	37.081474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218354
PEPMASS=476.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1423018-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4c3c(OC)ccc4)s2)cc1
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INCHIAUX=VJVDLRVFJTVWEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218354
SCANS=6871
43.006996	739.47168
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168.057083	629.298462
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223.076981	279.900909
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229.032867	450.985016
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230.073318	846.534607
231.04808	3931.450195
233.096191	1397.234009
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235.057037	798.24823
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238.04393	1097.063843
239.053116	1423.116577
239.088943	1101.472046
240.052521	259.185211
240.083832	403.300049
241.08493	805.846619
241.091263	342.605103
241.104523	372.047302
243.083099	1537.305664
244.078888	325.125977
249.073547	351.871307
251.050964	464.165894
251.106308	521.485718
252.06044	1644.324097
253.068283	26403.980469
253.086777	319.622742
255.063843	862.490051
256.054626	355.432007
257.06311	255.634857
261.090912	336.431915
267.083435	5870.583008
269.0784	247.862015
269.099274	1184.944946
271.078613	3637.322754
272.110168	4450.46875
273.057312	3411.488281
279.101196	1494.633667
284.051117	314.694
285.094604	8556.739258
295.07901	1929.458008
298.064667	286.223999
313.088562	15941.213867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218355
PEPMASS=446.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ssr125329 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC=Cc1cc(Cl)c(C2C3CC4CC(C3)CC2C4)c(Cl)c1)C1CCCCC1
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INCHIAUX=PSJNVUMNHFTSSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218355
SCANS=6872
27.785038	10.357344
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55.046776	922.771423
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126.126732	2250.02124
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201.046921	79.429375
283.124847	291.863159
446.238159	5390.18457
448.062988	37.290947
448.235291	2663.941162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218356
PEPMASS=468.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1C
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INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218356
SCANS=6873
39.011242	157.476151
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346.202942	270.946838
347.105835	12480.700195
349.103119	334.096405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218357
PEPMASS=490.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163380 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SKWMADYQWMMQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218357
SCANS=6874
55.045639	116.061646
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187.084961	4963.237305
187.094681	91.313751
433.255096	24.835434
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490.331818	43.38633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218358
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c2c(O)cc1O
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INCHIAUX=OXHMDMVBLQNMGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218358
SCANS=6875
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347.25882	96.356461
351.047638	13772.929688
407.110596	1699.334595
407.311127	47.015224
411.486847	11.554901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218359
PEPMASS=358.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Farnesyl Thiosalicylic Acid Amide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(N)=O
INCHI=InChI=1S/C22H31NOS/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H2,23,24)
INCHIAUX=GZTMFRUGZMZCRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218359
SCANS=6876
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67.04911	560.98822
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133.10112	82.690613
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135.121582	75.037506
137.00499	2475.907959
137.130844	49.737656
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147.116653	171.125076
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161.041534	168.001846
163.021149	72.483131
177.165451	221.054153
203.179245	345.658813
205.195831	130.587585
273.130737	115.397049
341.194519	453.71405
342.191925	22.575161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218360
PEPMASS=445.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F
INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218360
SCANS=6877
41.027424	458.13623
43.043762	1004.096497
55.047756	109.56945
57.063038	2587.579102
71.080994	514.915894
91.052452	386.008179
93.067818	100.046082
95.084358	66.829163
105.06813	1739.967163
109.043587	294.712616
109.101593	35.417141
116.14193	1116.057129
117.068382	309.415009
119.08429	4838.499512
130.045227	262.136688
133.100922	412.018585
136.055557	350.351898
142.045975	157.274353
154.047424	63.008076
156.061768	2705.093018
175.148102	2861.026855
234.109268	818.454834
297.177643	109.556763
304.186951	3616.462891
304.214172	53.878716
443.335205	1668.613647
444.338531	2491.267822
444.3815	32.804348
445.306854	213.532074
445.331543	101.973412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218361
PEPMASS=467.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-heptyl-N'-(2,4-difluoro-6-{2-[4-(2,2-dimethylpropyl)phenyl]ethyl}phenyl)urea [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCNC(=O)Nc1c(CCc2ccc(CC(C)(C)C)cc2)cc(F)cc1F
INCHI=InChI=1S/C27H38F2N2O/c1-5-6-7-8-9-16-30-26(32)31-25-22(17-23(28)18-24(25)29)15-14-20-10-12-21(13-11-20)19-27(2,3)4/h10-13,17-18H,5-9,14-16,19H2,1-4H3,(H2,30,31,32)
INCHIAUX=XWWXRQIQZOTQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218361
SCANS=6878
25.94384	11.0
32.249756	11.0
34.049431	95.0
45.024078	117.0
49.186638	11.0
51.694855	11.0
55.047039	83.0
69.064339	129.0
69.674026	11.0
71.814392	11.0
78.357285	11.0
83.045906	106.0
89.058174	434.0
95.086426	125.0
120.97406	11.0
121.645271	11.0
145.154388	11.0
166.326447	11.0
173.133759	99.0
177.113922	73.0
181.160431	125.0
206.993118	11.0
217.221588	11.0
273.454132	11.0
285.956512	11.0
467.288055	257.0
467.300659	98.0
468.072632	61.0
507.805603	11.0
550.692749	11.0
608.60437	11.0
694.062805	11.0
701.131226	11.0
707.366394	11.0
854.749451	11.0
956.70459	11.0
1058.566284	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218362
PEPMASS=348.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kinetin riboside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)
INCHIAUX=CAGLGYNQQSIUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218362
SCANS=6879
39.023544	62.561932
41.040241	131.516235
43.018276	133.90686
45.033539	223.143066
53.038593	2483.327393
55.018349	421.216949
57.033066	865.080627
61.028034	201.429199
69.033348	415.915833
71.012947	480.31488
73.028526	250.914398
81.0336	34988.511719
81.038689	103.370171
81.044914	256.859467
81.294556	16.569382
81.300316	21.060688
81.375816	11.516677
81.830269	15.98418
85.028542	651.393799
87.043327	123.837029
94.038788	93.362534
97.027924	164.985748
119.035179	504.327911
121.050812	364.68222
136.062271	1154.339966
136.070648	127.728508
148.061798	15609.270508
148.07605	133.948105
162.076309	58.4179
171.066238	142.208069
173.06955	149.899567
188.092987	881.211792
216.088165	13149.521484
216.106049	83.101021
217.156479	18.37586
259.101501	57.240746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218363
PEPMASS=340.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218363
SCANS=6880
38.015457	93.421425
39.021767	90.0
53.038574	553.02478
54.034004	261.01947
55.054367	12189.477539
55.062542	195.834442
67.054787	195.774673
79.05368	601.966797
80.049103	397.162903
81.069649	96.901283
82.065491	304.193451
84.080956	400.43515
91.055061	507.148743
93.070801	83.675964
103.054337	277.304565
105.069427	309.613098
106.065086	335.227966
107.084175	157.706512
108.081802	195.933151
117.069252	578.564392
118.040199	206.01239
118.064163	251.186234
119.071541	218.097397
121.064034	230.542267
128.060425	206.193451
129.069626	275.303223
130.064697	250.171326
131.047363	166.559097
131.070923	165.024612
132.080704	493.757996
134.097412	293.850403
136.111206	106.196106
137.059998	551.732056
141.069351	343.916779
144.08107	912.400085
146.03508	244.716248
146.059631	87.84285
146.09729	409.088989
147.043762	88.695442
148.112213	131.451965
153.070786	291.00885
155.087967	247.683044
157.087997	144.050018
158.096832	303.639648
159.042053	91.568832
161.060043	680.206726
165.071625	181.864975
166.079819	224.687027
167.084991	221.792831
169.061707	112.343513
170.097916	244.371399
171.079956	136.73439
171.104034	232.513046
173.059692	144.374054
174.060349	158.011063
175.077164	165.030548
178.078888	231.314301
179.084442	647.322266
195.081299	136.029221
197.059952	118.764938
197.096008	392.601776
199.135849	818.894409
207.115921	104.038956
210.088577	244.455063
211.073898	224.975739
212.070419	167.55069
212.08049	140.118195
213.091278	280.773346
223.076614	177.312973
223.111908	148.981842
225.079132	85.440903
225.090683	1591.489258
225.151245	74.392212
226.080765	121.87339
229.106415	130.293488
230.116257	150.704559
230.123917	115.268883
235.108429	93.500664
236.083801	113.166885
237.091187	255.257187
238.122726	178.424072
239.093933	82.12793
239.101212	88.675964
239.110916	119.324036
240.100174	139.118195
240.139862	112.549355
241.123535	253.973938
250.122192	89.001328
251.105621	527.97345
252.175369	115.41169
253.107315	193.35701
253.124023	407.50116
262.134979	77.068176
264.140533	80.58831
265.106323	102.068176
266.115265	358.562042
266.188599	67.283752
267.126007	1028.289429
268.090759	60.481186
268.132904	12762.151367
268.148895	98.392212
278.15094	96.802567
279.135345	371.157745
279.160828	93.745461
280.133667	910.773254
292.130859	62.666225
293.135925	106.802567
294.148651	368.371429
294.183685	749.889954
322.180023	51381.320312
322.201996	361.020813
340.190674	3994.787354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218364
PEPMASS=424.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prinomastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO
INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)
INCHIAUX=YKPYIPVDTNNYCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218364
SCANS=6881
41.038956	73.619453
44.050411	130.004623
50.015324	128.184219
53.038368	70.156059
67.041893	150.924393
67.055252	69.424576
70.065506	85.761086
73.010239	93.938385
76.021576	101.775078
78.033859	185.818619
82.065575	225.209656
84.043488	192.947632
84.081421	230.900513
87.025993	227.483429
88.021133	173.457687
94.0653	223.345123
95.036102	173.137665
96.04483	1008.713013
96.053078	77.136124
96.080818	1183.715088
99.055794	136.269608
100.020218	132.113464
101.041702	254.649246
102.036964	624.378906
111.025711	59.877415
113.029289	93.585564
113.040703	55.14307
114.038315	417.939606
114.053543	80.170143
114.060593	64.890717
115.054588	1507.630249
116.050064	137.14447
121.039856	320.947388
128.052551	2839.554688
129.06044	21707.271484
129.074112	56.260624
129.911453	21.097828
130.047638	64.529762
131.055862	295.068909
139.021072	66.78804
140.048767	113.538445
142.065536	1357.302612
143.082031	83.516006
144.047012	195.651688
170.060425	2502.013672
170.067703	155.528122
171.067947	15526.807617
171.081497	210.812042
186.054626	1221.775269
186.074127	63.568275
188.070251	106.583473
198.066162	1245.81311
199.075287	69.086815
217.058472	81.034454
218.031204	211.97049
226.102921	39.21933
234.021942	6140.365723
236.019424	187.649261
237.164719	17.822163
252.034424	253.780197
263.046295	48.133377
267.041565	31.421154
277.065857	94.507095
294.026367	81.124687
303.07959	324.216248
309.035187	65.674255
310.037628	53.732372
311.052887	182.864426
363.082855	4120.031738
365.078369	187.169937
424.079803	74.264503
424.099731	3498.308105
424.145599	37.394962
425.086548	49.144051
426.077301	49.062836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218365
PEPMASS=447.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thioproperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1
INCHI=InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
INCHIAUX=VZYCZNZBPPHOFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218365
SCANS=6882
42.034336	815.759766
42.040417	53.214924
44.050274	147.514221
56.049759	313.172668
58.065331	262.130341
68.050346	37.544182
70.065346	26005.419922
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71.072556	365.735962
82.06517	486.919281
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84.08075	797.233154
84.085655	201.398087
85.075798	450.410248
86.095955	701.756287
96.080254	813.104736
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111.092216	1740.846313
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124.099876	57.605061
125.107933	73.784615
127.122925	791.009216
139.122864	486.691437
141.138489	13877.869141
141.150925	147.150497
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179.073013	146.35672
198.034943	381.730469
206.09552	58.749214
210.037781	72.414207
211.043182	271.601501
211.065903	34.865326
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225.060272	351.384033
230.064743	153.093475
238.069824	359.82962
239.076218	1216.410034
240.085388	185.025681
242.066895	118.856712
253.079834	86.520996
268.10257	2045.416992
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276.017151	739.466797
278.01181	77.009209
306.047668	71.644905
307.051392	93.734558
310.136749	26.087828
319.047852	89.92984
319.057159	2149.062256
319.073273	66.280602
321.054047	215.844635
333.070587	123.177124
337.161896	64.564552
338.167572	476.604309
339.181427	39.937111
347.088654	479.862488
372.120392	31.981604
402.132721	530.671631
447.188904	6254.114746
448.721954	12.632065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218366
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHT-956 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1
INCHI=InChI=1S/C28H27N5O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28/h2-8,13-14,22-23,29-30H,9-12,15H2,1H3,(H,32,34,35)
INCHIAUX=BOVIOCJUGWHMAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218366
SCANS=6883
58.065586	49.701004
84.080925	35.76136
99.091194	65.756088
113.10733	26.977707
183.060394	779.465698
183.065781	12.99833
183.079437	59.093273
201.050049	108.666222
203.066849	7002.895996
203.080536	30.234989
204.083664	44.45142
308.055603	12.454847
376.326447	25.01343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218367
PEPMASS=452.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AD 0261 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(O)cc1
INCHI=InChI=1S/C27H31F2N3O/c1-20-3-12-26(33)25(19-20)30-13-2-14-31-15-17-32(18-16-31)27(21-4-8-23(28)9-5-21)22-6-10-24(29)11-7-22/h3-12,19,27,30,33H,2,13-18H2,1H3
INCHIAUX=NVYQVXULNKIDMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218367
SCANS=6884
99.091835	88.070656
150.092133	57.713909
162.089081	38.174309
183.060867	223.156906
201.050339	113.543137
203.066696	2940.046875
203.082413	24.038195
219.147415	44.772293
249.180405	26.447054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218368
PEPMASS=375.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tanshinone iia sulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
INCHI=InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
INCHIAUX=UJCACMLMPLLRGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218368
SCANS=6885
248.120514	48.628239
251.069427	20.931639
266.126556	58.694534
315.030029	29.152864
329.084442	59.852371
332.035675	75.59864
342.051483	35.406582
346.050262	63.261673
357.082733	195.991852
360.064636	54.140221
375.090729	23.31024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218369
PEPMASS=460.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cerivastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C
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INCHIAUX=SEERZIQQUAZTOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218369
SCANS=6886
45.033604	119.544998
71.013306	70.40377
73.064644	93.23484
89.022423	42.550304
93.070244	49.146286
240.115356	73.833748
264.118591	78.767281
270.16272	41.497463
280.149536	225.731903
280.155975	54.607746
282.165863	245.479248
284.184784	74.721497
286.163483	52.510677
287.167999	62.440472
292.140015	31.279974
292.148346	46.509098
298.157623	41.119057
298.1651	76.674362
298.200745	41.769947
299.1698	37.445404
300.175385	54.518398
310.158966	82.113777
312.177002	357.106506
314.155823	797.108337
314.197266	41.311432
324.171448	160.380814
325.173981	54.706467
326.190704	346.736572
326.204132	31.278015
328.172913	35.162086
328.202454	13.733656
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328.224121	16.806562
340.205505	476.275818
342.1875	372.935028
354.220917	62.414951
356.202118	6828.566406
356.227478	66.521935
357.780823	23.840603
358.220276	62.536526
368.202362	51.170837
372.231995	454.362976
392.201721	27.489386
398.246826	347.020782
400.228424	7218.731445
400.249451	148.849121
400.261902	66.114792
401.198242	36.399101
401.253143	43.290607
401.429321	13.946354
410.217712	69.35994
414.207642	72.83429
428.223816	372.64444
429.240906	65.175613
430.202972	170.858185
430.237335	89.392754
442.239044	215.568298
460.173645	36.643623
460.249237	33997.902344
460.274597	205.73822
460.320618	15.561968
460.386322	19.538486
461.279938	64.567566
461.307861	49.656319
461.60199	14.32307
461.797729	11.193642
461.857666	23.467447
462.091431	27.815517
462.504669	13.121215
462.655396	17.206322
462.706085	13.940471
462.77832	14.479561
464.09903	14.683225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218370
PEPMASS=575.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TELOTRISTAT ETHYL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3c(-n4ccc(C)n4)cc(Cl)cc3)C(F)(F)F)nc(N)n2)cc1
INCHI=InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)
INCHIAUX=MDSQOJYHHZBZKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218370
SCANS=6887
137.00174	45.754299
163.01799	181.950531
169.077209	31.071198
177.03923	111.944672
182.016312	59.69326
197.044571	256.967255
204.044769	4218.518066
204.063232	71.775261
204.074738	45.398323
206.016388	110.977531
206.040649	798.28479
212.006378	341.450623
228.102386	61.433304
233.025131	152.055618
238.07045	62.89286
238.076736	118.636993
253.033401	91.204803
273.039764	8864.104492
273.053009	219.961472
273.060303	26.03863
273.06485	56.001217
275.037018	1517.615723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218371
PEPMASS=360.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-02413873 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N
INCHI=InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
INCHIAUX=QSFGZNVRVZHUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218371
SCANS=6888
39.022362	73.605049
39.02478	113.070885
41.039066	108.548149
42.033901	118.452515
53.037865	93.571358
54.03447	201.682785
54.046925	148.802383
62.015167	56.538555
65.038643	385.889343
66.034035	155.88942
66.04628	868.640198
68.049423	262.753021
77.038795	1654.791016
77.047478	36.260918
78.034286	242.651688
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79.054504	568.252808
80.049301	1116.789917
80.061478	87.8955
82.029846	65.77063
82.064545	191.363937
89.037849	194.842789
91.054146	857.461487
92.049614	2076.696533
93.045319	165.690369
93.05719	4540.404297
94.027939	162.507858
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102.046005	160.771057
103.053986	5336.094238
103.06237	33.817337
104.048927	856.670959
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105.069374	507.846527
106.052185	155.570129
106.06517	1579.576294
106.070488	83.498039
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204.079956	63.31126
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209.07135	148.924301
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210.108002	72.902054
210.114746	108.824875
211.08696	676.71991
211.122971	620.487732
212.105209	84.632111
219.09082	80.3974
220.096725	97.409775
221.082718	73.668228
221.107605	32.589176
222.093658	143.70433
223.0737	58.038277
223.089264	274.17395
223.124176	56.254097
224.082626	207.05748
224.104874	143.146851
235.122971	57.75301
236.082016	78.235306
236.092865	102.042862
236.110016	45.248695
237.089844	31.898159
237.123581	44.929783
238.09726	479.281281
238.10788	143.948898
239.119263	227.555618
250.096893	174.532333
251.115402	95.923134
252.122208	99.491058
252.147568	132.415237
264.113312	389.618713
279.13736	63.008747
280.144196	19619.578125
280.160889	88.397453
282.169373	36.688236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218372
PEPMASS=519.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1
INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218372
SCANS=6889
83.029785	321.654114
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104.048622	107.08149
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310.044678	48.550476
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315.059326	102.269409
327.057587	107.169014
328.077423	4539.455566
330.075867	999.228516
333.061462	140.369736
350.069305	328.674286
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521.879639	28.190079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218373
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valacyclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)
INCHIAUX=HDOVUKNUBWVHOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218373
SCANS=6890
55.054218	271.167664
72.080582	707.639832
152.056305	720.173889
152.065002	115.296059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218374
PEPMASS=389.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HBED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
INCHI=InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
INCHIAUX=GRUVVLWKPGIYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218374
SCANS=6891
56.049988	2782.857666
102.055016	8426.344727
107.048737	4151.64502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218375
PEPMASS=426.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=335381-68-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(OC)C1(C)Oc2c(cc(N)cc2)C(NC(=NCc2ccccc2)NC#N)C1O
INCHI=InChI=1S/C22H27N5O4/c1-22(20(29-2)30-3)19(28)18(16-11-15(24)9-10-17(16)31-22)27-21(26-13-23)25-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12,24H2,1-3H3,(H2,25,26,27)
INCHIAUX=OZHUPJHJQIEDFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218375
SCANS=6892
41.038578	112.69352
42.033813	84.663689
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100.053444	65.866272
101.059387	53.156658
102.09127	376.38446
103.054642	69.27317
104.048676	108.816643
105.07	125.313515
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116.106094	39.574215
117.056786	210.103836
120.043213	103.584366
122.058167	226.416183
126.010162	125.973503
131.071793	88.199226
132.080994	497.973114
133.052856	47.976082
134.059845	120.464584
136.112732	170.515335
137.06926	267.905731
142.065002	77.290016
143.048126	56.95293
144.08049	42.142883
146.060593	230.567749
146.095764	41.006599
147.05864	47.298107
148.039307	967.432129
148.076324	240.156067
149.071304	60.016891
151.031525	59.65379
154.004913	78.862808
154.124161	61.693073
159.067719	51.612839
160.075134	2352.481201
160.086197	70.673141
162.054428	53.235405
168.138367	1433.556519
170.117157	46.361237
174.05484	185.777359
175.096588	418.583954
177.103348	53.838272
178.086472	60.314548
181.030014	236.599854
181.999924	1847.314697
183.030243	60.318008
183.995972	254.05336
184.13858	44.986526
185.165543	470.531891
186.149292	466.973511
187.086243	224.046249
188.070953	1397.009644
188.100296	48.261433
189.10907	73.671577
192.101974	139.65004
201.112793	50.831333
202.08786	118.387901
203.079712	74.905579
205.096878	144.580063
210.067764	191.88295
212.079651	59.412579
213.113937	243.411346
215.092484	234.834854
219.113403	63.303448
220.097961	225.991547
223.988388	46.941586
224.02211	52.984913
224.047165	22702.160156
224.06459	119.103554
224.071548	54.096931
224.082275	38.885124
226.044266	3765.354248
226.055237	147.06929
226.062775	43.189915
229.096909	65.891815
237.078064	308.646759
254.103516	49.621456
256.08313	45.823208
271.106079	176.254959
307.1203	3645.981689
320.151978	549.206787
334.163147	93.341339
350.161682	134.126923
352.155518	74.714043
362.160431	90.871773
408.205444	3089.52832
408.223785	84.60247
425.286987	46.18914
426.215088	1327.440186
426.234406	64.925354
426.245636	41.588207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218376
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSX-122 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1
INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218376
SCANS=6893
52.017426	109.976105
53.012714	149.210526
53.025787	124.3582
65.037987	78.502777
77.038879	703.96051
79.029137	5528.063477
80.036659	325.238373
80.049316	58.558983
91.05407	1805.625366
91.062019	71.482353
92.06176	581.295654
96.055267	642.414429
97.039734	1158.992432
103.054283	1732.923096
105.069595	77.453949
106.040039	1814.880981
108.055702	2502.770996
118.064659	60.552574
119.073112	2337.968018
119.082848	63.196629
120.055618	148.875458
128.048813	470.501953
130.064606	57.979362
144.079819	74.664558
145.07695	184.616379
154.064529	87.817062
155.059006	113.04126
156.080704	42.574223
169.075867	89.704872
171.09137	505.405365
181.074677	154.948013
183.080505	441.797821
186.102631	111.236946
196.086884	153.892563
197.095032	164.749161
198.1026	8932.494141
293.150696	129.184738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218377
PEPMASS=446.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elbanizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1
INCHI=InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
INCHIAUX=QMCHYTVPUAJEMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218377
SCANS=6894
56.050087	74.319763
70.064835	98.208183
83.059975	339.235199
94.064682	83.441002
95.060051	109.245621
97.07637	454.051727
99.093826	571.059204
107.070396	96.735649
109.075264	82.623672
111.090752	349.89743
122.08345	200.654297
136.087448	31.572222
141.069168	77.260567
147.092819	50.802071
148.085434	159.98291
149.106674	71.224571
152.061554	1354.083496
153.023331	19.496948
164.080139	218.710602
165.06958	1475.450439
166.084579	187.035431
167.085342	18036.09375
167.100494	216.042694
168.009521	23.201281
168.041931	24.938465
178.094345	61.354858
194.091919	174.547577
244.158829	45.436329
278.161652	112.691017
279.184814	627.075195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218378
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04995274 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1
INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2
INCHIAUX=WLLOFQROROXOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218378
SCANS=6895
37.007652	148.024506
39.023441	219.330353
39.155136	53.588173
41.039379	330.845367
42.033958	81.205139
43.017994	415.294067
43.056332	90.422234
44.049732	632.240662
45.033886	191.281082
53.038898	93.459679
55.018227	207.875046
55.05439	544.205505
56.049725	375.948792
57.033852	345.508911
57.069809	392.641785
58.064297	188.367493
59.048569	154.777939
64.241432	36.943672
67.054146	3444.455322
67.060173	142.719208
68.049561	311.295715
69.033112	412.533264
69.070145	3053.049316
70.065178	355.905914
71.049591	134.972931
72.044296	178.754074
77.038567	301.650848
79.054138	903.857239
80.049461	319.078583
81.069962	427.133026
82.065521	1752.87561
82.074783	31.087275
83.04937	197.560257
83.085938	283.858246
84.0811	147.550903
85.064247	303.207764
87.044037	3187.264648
91.05526	113.483177
93.070206	295.117096
94.064667	187.698532
95.049217	392.274689
95.07048	97.822319
96.080589	1454.163452
97.064491	4150.838867
97.070419	271.743591
98.060707	166.221893
98.096443	16267.135742
98.102638	16.437441
98.107452	172.140747
98.411293	33.586761
98.800072	27.332506
99.010933	29.900906
99.075134	21.976944
99.079712	166.57254
100.113403	83.807625
105.069962	155.223343
107.087738	151.037186
108.081467	885.376465
110.059868	200.421677
110.096565	915.217102
111.068008	94.028923
111.08036	61.031364
112.074997	81.241013
112.111824	466.301605
114.091652	90.445496
115.075539	470.962708
121.101372	31.712671
122.096481	388.27182
124.075836	196.515976
124.112381	555.035522
125.08358	1132.499023
128.106445	353.618408
134.095917	87.972237
136.111374	694.719971
138.090439	165.733185
138.127533	358.584747
140.106659	461.257202
148.112564	235.391098
150.128326	442.241333
152.105743	64.425598
152.146149	129.007416
154.121277	125.441711
158.117203	221.188965
164.143478	679.428345
166.049393	86.714409
166.121384	141.599533
166.129425	156.910828
166.159912	417.216858
180.138351	109.220734
181.140976	40.691967
182.155045	138.206299
194.153946	7378.97998
212.001373	17.004456
212.111298	19.160007
212.152954	58.203392
212.164124	46630.265625
212.181717	226.970901
212.585358	29.281574
212.594513	16.57164
212.949448	19.982512
213.01944	43.448757
213.264618	23.667316
213.741058	20.55175
214.175598	104.825142
214.72142	36.148857
222.075531	56.483513
331.167175	84.429298
345.182983	243.434891
386.212769	39.30933
415.222961	5984.226074
415.262329	30.78779
433.232971	3861.142334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218379
PEPMASS=455.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04995274 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1
INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2
INCHIAUX=WLLOFQROROXOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218379
SCANS=6896
98.096382	256.54953
212.164551	1472.605591
455.216278	36.202042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218380
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218380
SCANS=6897
147.316986	11.0
171.220123	11.0
189.480011	11.0
191.839493	11.0
206.555756	11.0
211.003647	11.0
222.48999	11.0
260.618042	11.0
404.704102	11.0
458.516235	11.0
463.199463	37.0
479.411865	11.0
676.149597	11.0
721.229248	11.0
725.453369	11.0
747.102356	11.0
980.900452	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218381
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218381
SCANS=6898
50.015728	106.907776
58.064976	84.624252
68.050644	116.723099
70.064926	267.062073
77.038513	3488.439453
78.034576	85.758942
82.064415	108.897575
83.070213	112.659836
95.048233	196.297165
97.07592	163.750854
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98.094208	29.865948
99.092201	568.737305
105.007645	33.563438
105.033371	27044.84375
105.045311	362.21286
107.366722	21.67897
109.014832	188.339401
118.06469	201.31691
124.039391	11030.617188
124.05426	44.766285
125.046364	110.526917
127.123749	103.623352
137.106064	67.495155
138.05397	211.934082
142.049744	3817.631104
146.060318	98.86898
148.075912	628.208557
150.042999	89.18441
150.055527	116.15657
151.046661	87.24971
152.033997	6241.964355
152.730103	26.802692
155.119003	177.063782
162.091553	53.540661
165.066116	5538.019043
165.078827	64.062836
170.045059	1106.75415
174.091522	94.937233
176.107407	67.38839
183.076416	12209.154297
183.092819	20.251259
184.202805	12.709486
188.107071	707.113525
203.118225	3156.168701
205.133286	633.574036
209.090363	251.988312
228.061874	36.421276
231.149475	1053.769043
256.062347	189.446716
259.142883	638.769775
319.178223	778.145508
319.195923	58.695553
410.171783	134.983459
411.175323	73.316917
423.19928	247.280487
441.213318	2656.087158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218382
PEPMASS=427.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2
INCHIAUX=FBVFZWUMDDXLLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218382
SCANS=6899
42.033699	45.200623
44.013287	87.744972
44.049103	181.117325
55.054382	537.207336
56.014965	61.555397
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84.080482	199.403763
93.07	1073.175171
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96.081337	46.999199
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98.060074	492.365662
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104.048553	83.101921
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119.067154	35.542366
123.025864	203.802567
126.091957	226.780029
134.005524	156.871506
136.021027	1271.066162
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144.067886	121.735588
150.023468	221.910172
150.037323	716.468506
152.016006	68.168999
154.086075	6332.489746
160.021423	73.096977
163.033188	246.253372
166.086334	7678.908203
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174.036865	136.590424
177.048065	9941.511719
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203.064957	716.77179
205.078125	845.291077
208.133331	4872.05127
208.144135	59.179909
209.141464	235.415131
217.064835	206.006393
220.090607	464.21521
221.910934	33.20647
251.17543	2885.210449
252.174438	86.418823
271.112976	59.37244
274.137207	133.108841
277.192596	347.960907
425.201538	550.658142
427.131958	65.29332
427.16452	59.383694
427.184937	128.287186
427.216583	29429.181641
427.240204	217.274811
427.279755	13.567065
429.031982	29.578442
429.063416	52.534081
429.199921	88.646324
429.212738	316.467468
429.822784	35.343304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218383
PEPMASS=449.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perospirone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2
INCHIAUX=FBVFZWUMDDXLLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218383
SCANS=6900
22.31275	11.0
49.33976	11.0
66.838219	11.0
145.515381	11.0
162.489105	11.0
213.355484	11.0
300.963867	11.0
372.120392	68.0
449.191986	151.0
733.291992	11.0
798.777161	11.0
801.175964	11.0
962.628662	11.0
1040.775879	11.0
1071.008545	11.0
1118.944214	11.0
1206.982422	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218384
PEPMASS=354.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxaphetyl butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
INCHIAUX=LQGIXNQCOXNCRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218384
SCANS=6901
56.049274	231.057236
77.03849	1149.803101
79.054123	1021.684998
91.053802	2043.035522
99.998039	60.461575
100.075523	3931.40332
103.054138	4984.71875
105.033554	2872.641846
105.04615	185.248566
105.069809	25800.365234
105.082535	203.072922
115.054115	4114.24707
116.063545	106.100281
117.069519	27551.398438
117.080971	201.340012
121.063599	396.607666
131.047394	337.62912
133.028381	655.863831
133.064926	1556.448853
133.10173	233.597748
145.101486	294.944855
152.060822	111.086777
161.059555	20109.925781
165.07045	773.244873
167.078522	37.260326
167.085709	762.885986
178.078827	66.41819
183.081223	133.761368
189.09082	97.895454
193.101425	251.757446
211.075516	444.141327
239.106232	4013.55542
239.129379	73.804756
267.137939	2005.779541
267.147797	188.90181
354.207794	399.424255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218387
PEPMASS=400.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=104970-08-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C19H23Cl2NO4/c1-24-18-5-3-13(9-19(18)25-2)7-8-22-11-15(23)12-26-17-6-4-14(20)10-16(17)21/h3-6,9-10,15,22-23H,7-8,11-12H2,1-2H3
INCHIAUX=LHWFDNGVDKNZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218387
SCANS=6904
44.049503	264.632324
45.034161	161.594788
55.01907	58.800819
57.034512	41.803818
65.037903	30.62414
70.065018	105.614212
77.0383	793.913025
79.054153	2864.740967
79.065125	68.507248
86.06015	256.108734
90.046463	221.591675
91.05442	991.077087
94.077332	49.329769
103.054008	2138.61792
105.069939	5186.3125
107.048653	1398.682007
115.055382	44.880047
117.069336	32.497524
118.040451	848.630005
119.049438	993.598694
120.064804	86.843727
121.064522	1799.163208
122.084412	128.503525
123.084625	54.695061
131.048157	333.356323
132.046906	28.603106
133.06424	2775.173096
133.074905	123.596214
134.072266	3181.048828
134.080872	22.333805
135.043747	2078.506348
135.055527	10.726453
135.068665	57.410839
137.060196	142.730255
139.07901	83.309761
140.938034	34.904312
149.059555	358.352875
150.067337	10646.875977
150.08168	81.124573
165.090988	27339.400391
165.106064	100.224518
165.925964	16.217783
177.093002	65.363091
194.117325	116.680847
220.134003	63.247776
248.02269	808.558594
250.021988	96.920395
400.108887	562.717651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218389
PEPMASS=291.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GYKI-13380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(CC2CNC(=O)N2)cc1
INCHI=InChI=1S/C16H22N2O3/c1-20-14-7-6-11(8-12-10-17-16(19)18-12)9-15(14)21-13-4-2-3-5-13/h6-7,9,12-13H,2-5,8,10H2,1H3,(H2,17,18,19)
INCHIAUX=YOFWLAASFMHLAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218389
SCANS=6906
56.048752	101.40744
69.069908	27.976372
77.038445	157.168228
79.054466	47.93531
81.068939	86.81015
85.040176	515.433594
85.047493	54.081818
89.039101	59.09272
91.053978	188.562881
94.040253	540.531311
94.04792	73.778351
103.054726	1269.697388
104.280602	16.304163
107.048653	222.676239
118.065094	121.019829
122.035965	625.693665
131.049835	258.501282
135.046127	31.21196
135.079803	75.547218
137.059586	5286.123047
137.071167	45.239449
146.037308	33.215378
149.059738	152.502975
163.075699	449.92511
177.055115	1145.584595
189.055679	51.901398
191.057358	109.557663
206.08075	403.401062
206.089462	94.901184
223.107147	556.208496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218391
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1
INCHI=InChI=1S/C27H38N2O4/c1-3-13-28(21-16-23-22(20(2)30)9-8-10-24(23)33-19-21)14-6-7-15-29-25(31)17-27(18-26(29)32)11-4-5-12-27/h8-10,21H,3-7,11-19H2,1-2H3
INCHIAUX=CYGXHQMPEZFIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218391
SCANS=6908
43.011204	28.320095
43.018295	12306.801758
43.022102	29.035269
43.0252	117.252281
43.127552	21.812469
55.01804	165.705887
55.054558	381.278351
60.044716	90.882523
60.080734	94.398705
67.054573	646.122498
69.07048	62.772362
70.065437	183.76712
72.04454	75.55098
72.080849	1186.620361
72.092583	24.09173
74.261108	37.443111
77.039604	91.594185
79.054649	241.064148
79.06176	47.272274
81.069611	1835.79834
81.073143	42.655426
82.065567	94.193329
83.085678	78.849129
84.080505	103.65741
91.055084	77.197304
93.069794	49.455315
95.048424	98.084167
95.067642	42.546387
95.085281	2234.079346
97.100258	65.719727
98.060165	124.08271
98.096382	278.546478
98.102989	29.200403
100.074432	43.12376
103.053467	52.323372
105.069817	1036.34668
105.078011	28.339436
107.050446	43.388794
107.085754	189.781387
109.064613	3047.714844
109.071281	44.66188
109.101128	2266.338135
109.114609	25.667658
110.097443	75.390991
114.127396	1921.619263
115.054153	30.385702
116.057022	56.79388
119.085007	61.871967
123.080582	1622.318237
124.101173	33.591743
124.110695	407.394073
126.091568	363.863708
126.099815	19.33061
126.126152	81.150696
128.063751	39.545158
131.048721	4083.726074
131.059601	49.7869
131.064743	39.71096
133.045898	32.131817
133.064484	3999.20874
133.077621	10.517572
134.096329	64.663933
135.080917	74.941818
138.126816	46.835274
140.106888	1050.184814
140.125763	33.860748
145.064102	15.159486
147.079819	74.181595
150.09111	156.394608
151.076096	175.987381
152.106705	4090.96875
152.121384	35.676487
152.128983	30.070724
168.101868	1969.207153
175.075226	9748.87207
175.083954	29.251097
175.089737	20.767717
175.096451	48.567039
175.983704	14.374019
176.094635	30.157568
180.101913	2474.807129
181.083786	13.604261
194.156677	37.434673
222.14917	6069.092285
223.163391	30.031887
224.405731	43.263123
234.148621	142.311859
245.198914	39.386669
277.190918	31.79303
280.212524	13.200529
280.996552	30.643717
281.157166	27.971989
281.187958	14.783142
281.222076	16797.212891
281.239777	133.44635
281.258087	34.804592
281.916138	10.208028
282.161438	13.303926
282.302094	19.922941
282.410828	18.545229
282.46228	14.950591
282.549408	24.239346
288.193176	62.540459
293.220764	42.554153
293.225739	106.327118
455.246429	36.408455
455.290649	12298.642578
455.342224	32.947525
455.445465	11.529221
456.327972	58.477699
457.331512	15.413666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218392
PEPMASS=330.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1
INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218392
SCANS=6909
39.02277	155.311844
41.039104	160.93071
42.034206	36.811607
43.029415	27.964428
51.023643	101.923065
53.039032	37.066597
54.034691	60.418522
56.049274	65.501183
57.04388	60.180401
65.039001	218.721893
69.044876	99.012375
77.038315	710.625244
78.046631	115.561119
79.053986	827.618652
81.045013	158.059875
90.032906	160.811249
91.054131	5887.646973
91.064537	90.791664
92.06205	69.969078
93.070168	557.690308
93.075111	45.346386
94.040947	45.030109
95.048637	29.277489
102.033272	134.999985
102.046417	46.541817
103.037697	61.196743
103.053978	1147.144531
104.048042	48.804295
104.06189	1248.792358
104.076019	28.042608
107.085266	44.805191
115.054268	613.303833
116.064201	58.347084
117.044678	502.110901
117.069626	2264.199707
119.073677	72.782227
119.085487	7545.407227
119.095695	50.041477
120.080811	984.915833
120.096489	33.994923
127.054947	206.21701
128.047623	37.971203
128.062149	895.461609
129.043076	80.71209
130.039963	143.610626
130.064789	691.857544
130.073273	65.845329
131.042633	41.72245
131.08551	50.991467
132.089294	28.735577
133.101318	30.8251
134.097046	448.015656
135.10379	911.254211
136.11702	34.840183
140.050339	89.762726
141.041183	33.028114
141.045517	58.13076
141.07019	158.377426
142.064453	234.856308
143.057602	35.033562
143.085571	770.982361
144.055359	781.923706
144.080582	2320.78125
144.091049	116.758759
145.074783	81.905487
145.087997	3174.398193
146.082779	190.722382
146.097931	85.165611
154.065018	470.93634
155.059799	32.687653
155.072495	962.127686
156.055237	164.971436
156.065796	42.053757
156.07457	30.539444
157.086975	219.712433
158.096375	4926.79248
158.106949	53.036583
158.110352	92.276924
159.093552	28.786732
160.111771	1931.7052
161.107285	158.482254
168.047775	29.598244
168.056732	195.602768
168.080017	300.704437
169.075867	55.866562
170.071594	210.641724
170.082672	121.735489
170.096207	2873.239014
170.108353	36.918747
170.124451	28.915319
171.084335	30.028181
171.091309	389.740692
171.106476	184.58609
172.099503	1953.192261
172.113052	50.628613
180.06897	103.978584
181.063705	51.922234
183.091827	60.921734
185.10173	30.283127
185.107727	224.791901
186.069717	32.54459
186.103897	39.759438
187.122986	4494.377441
195.066879	211.526794
195.076721	63.391617
195.092209	202.077957
197.080582	119.276558
197.087036	31.603924
197.095367	320.975525
207.065964	55.841515
211.110062	38.877167
212.093292	38.715618
212.117935	748.317322
219.089752	36.884548
224.093781	42.168613
247.114502	32.290474
262.13208	52.554157
273.124542	74.16497
284.121826	48.73452
287.130524	78.491951
288.149292	179.232803
297.12027	71.638557
298.117859	52.493313
300.124634	122.397026
303.16217	68.758987
313.125732	29.735872
313.143921	501.036072
314.138733	507.696228
330.14624	35.622147
330.151093	28.601583
330.17099	29788.306641
330.192413	126.84948
331.152893	27.770739
331.192322	30.97522
332.165283	33.023346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218393
PEPMASS=463.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DW-2282 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)N2CCc3c2ccc(S(=O)(=O)N2CC(c4ccccc4)NC2=O)c3)cc1
INCHI=InChI=1S/C24H22N4O4S/c25-19-8-6-17(7-9-19)23(29)27-13-12-18-14-20(10-11-22(18)27)33(31,32)28-15-21(26-24(28)30)16-4-2-1-3-5-16/h1-11,14,21H,12-13,15,25H2,(H,26,30)
INCHIAUX=YZBUIQWOLSBWEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218393
SCANS=6910
92.049194	256.418396
120.044342	4551.670898
120.056847	66.540558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218394
PEPMASS=435.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)
INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218394
SCANS=6911
23.181635	11.0
77.038445	95.0
81.188477	76.0
84.089561	84.0
89.965523	90.0
91.054802	111.0
103.054413	1728.0271
103.070396	124.0
103.530128	27.0
105.069962	74.0
106.102829	25.0
111.026627	98.0
119.073944	150.0
121.065758	106.0
130.065277	151.0
131.060257	568.618103
131.085785	70.0
131.141541	21.0
167.016403	463.0
169.073135	54.0
172.072006	47.0
174.061722	110.0
185.029083	80.0
199.750687	11.0
208.041428	81.0
210.0215	74.0
275.044128	74.0
293.049561	68.0
293.062805	373.989624
294.13678	11.0
311.068756	76.0
396.605896	11.0
452.108551	11.0
515.750366	23.0
518.600586	11.0
581.936035	11.0
659.94458	22.0
746.346985	11.0
761.076233	11.0
840.391968	11.0
1150.603394	11.0
1221.759888	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218396
PEPMASS=364.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1
INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218396
SCANS=6913
39.023285	263.772705
39.025307	139.737061
41.039272	723.788879
43.018242	173.848465
45.034046	327.948364
55.018147	618.585327
69.033531	2506.4646
73.028481	1917.44165
77.04216	67.119186
78.033791	2857.62085
79.041443	208.627747
79.054466	56.47485
80.049995	1072.242676
80.058723	46.557846
86.036552	158.025055
93.057465	80.578484
94.064682	79.470238
96.046989	76.064972
99.044205	17372.5
99.055199	122.137115
99.06588	61.414265
105.07016	126.872322
106.028656	6459.246094
106.064781	1164.498169
106.489136	15.028074
110.999802	226.085968
111.840439	41.442337
113.059814	8421.408203
113.075493	70.288544
114.067513	20969.613281
114.079536	164.176773
114.085838	76.51387
120.079803	135.401703
122.060753	255.665009
124.039207	24981.066406
124.051292	454.321838
124.141197	27.206068
129.010712	1056.499634
131.007401	128.242844
136.074249	107.094833
141.010941	660.193115
141.047607	127.253052
148.078583	92.797089
150.055191	4975.459961
168.066528	907.917908
169.041519	2502.275146
171.038467	292.769043
197.035828	110.263649
236.090103	155.298447
236.098328	72.865089
237.097031	526.050598
241.062393	619.410034
243.06012	83.067802
364.09436	166.991501
366.092743	33.408451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218397
PEPMASS=589.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK 888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12
INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)
INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218397
SCANS=6914
44.52565	25.330402
68.049515	293.075043
77.038727	318.417847
91.054024	1693.242065
103.054985	214.040314
122.096405	933.380615
128.050217	47.011105
130.064941	818.499573
130.071152	104.917114
157.062103	88.085068
158.030304	79.082672
158.0448	147.001801
158.059799	130481.492188
158.074875	1474.01416
158.145584	22.414398
158.314148	74.085159
158.326462	42.521107
158.422928	218.005432
158.430603	203.185349
158.595505	17.273335
158.614258	24.318172
158.621674	20.859367
158.672562	47.586311
158.78862	35.893051
158.81781	32.875481
158.868622	41.448074
158.897491	21.885483
158.918503	11.895975
158.925201	39.650421
159.130554	42.089241
159.261978	17.273335
159.326782	15.927442
159.485275	18.366835
159.587814	17.342211
159.67189	25.517101
159.79541	17.944653
159.809509	11.173367
159.824234	21.635849
160.841125	22.774857
170.096451	92.106323
176.068863	109.938339
243.112793	2097.146729
248.110947	158.525803
249.110611	97.954247
271.107483	11016.728516
271.127625	101.809258
441.198029	102.923042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218398
PEPMASS=611.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK 888 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12
INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)
INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218398
SCANS=6915
22.712172	11.0
33.736134	11.0
158.054047	127.5
158.060333	127.5
166.068237	70.0
256.385864	11.0
278.105347	105.0
293.095276	88.0
360.16275	11.0
377.121002	60.0
462.17981	279.0
464.187012	75.0
464.220856	43.0
487.190948	47.0
490.176819	74.0
557.517578	11.0
611.001587	67.0
611.098633	43.0
611.12915	98.0
611.264954	1521.426147
611.285034	95.274727
612.295105	58.0
704.389404	11.0
880.097656	11.0
908.938782	11.0
920.510132	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218399
PEPMASS=456.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=332926-04-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1cc(Cc2ccc(F)cc2)c(O)cc1
INCHI=InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31)
INCHIAUX=HQXKNHQWCAXRDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218399
SCANS=6916
113.591492	11.0
136.174606	11.0
200.62178	11.0
202.226685	11.0
234.405762	11.0
279.539886	11.0
321.137848	119.0
376.07251	11.0
452.643036	11.0
879.110168	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218400
PEPMASS=434.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=332926-04-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1cc(Cc2ccc(F)cc2)c(O)cc1
INCHI=InChI=1S/C24H20FN3O4/c1-14-9-19(28-24(31)27-22(30)13-26-28)10-15(2)23(14)32-20-7-8-21(29)17(12-20)11-16-3-5-18(25)6-4-16/h3-10,12-13,29H,11H2,1-2H3,(H,27,30,31)
INCHIAUX=HQXKNHQWCAXRDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218400
SCANS=6917
56.014004	99.403748
68.997314	164.080948
77.036896	33.673016
91.053299	110.453194
93.070839	144.956451
105.068199	120.569527
109.04525	462.40152
119.07045	89.299461
120.080956	314.292877
121.065605	147.606918
123.024078	95.031349
146.053101	125.213699
148.073151	52.836048
149.076172	86.225616
163.085785	254.977951
169.066208	64.322227
171.059433	263.929016
173.071869	43.319653
175.054779	82.827278
189.069458	262.943634
190.098663	73.547432
197.058975	202.799225
199.05423	664.791138
217.064209	575.992798
217.082336	98.148842
218.091171	792.109558
338.114441	254.05217
434.151703	63.827263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218401
PEPMASS=440.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiplaxtinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2
INCHI=InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
INCHIAUX=ODXQFEWQSHNQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218401
SCANS=6918
91.054466	3685.007812
91.064117	99.912727
394.106567	410.722656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218402
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valacyclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)
INCHIAUX=HDOVUKNUBWVHOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218402
SCANS=6919
41.026825	16.095181
45.034134	273.471558
55.029381	15.596618
55.054371	631.696655
55.062199	31.623219
56.049992	64.517632
57.071217	25.209211
67.053802	18.409035
69.056915	14.595147
72.080887	1689.873657
73.028366	577.543518
79.022018	17.289082
82.065567	22.142176
84.080833	398.923401
86.095657	24.080029
94.040642	33.135368
95.026222	15.947496
107.035942	45.774086
109.050697	52.419662
110.034889	296.000214
110.040535	15.163671
119.001007	23.212944
122.035233	97.335945
134.04686	27.656469
135.030273	846.077209
141.026154	17.153582
146.117096	110.531067
152.056641	2359.681152
152.067413	53.033371
153.040543	57.54129
156.103806	31.956829
164.057236	65.31266
169.017746	19.667139
226.092834	19.242367
325.162384	15.626128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218403
PEPMASS=340.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218403
SCANS=6920
39.023415	427.257538
53.039158	868.013062
55.054436	12916.194336
55.06126	93.580238
56.048779	428.282959
58.501572	28.068295
67.054001	325.343567
69.033844	314.499176
77.03891	419.944977
79.054466	453.722504
80.049477	712.492371
81.068733	126.042145
82.066307	97.81398
82.073029	80.596153
91.053757	668.463318
93.069939	551.055908
98.096344	125.387642
103.054604	349.812958
105.069832	364.860992
106.065018	219.009735
107.085716	52.541946
108.081055	183.193314
110.094734	210.329071
114.090523	152.890976
117.069969	512.906494
121.085556	29.767582
129.070328	255.049255
130.064972	542.113098
131.050797	136.370316
132.05719	96.804565
132.082047	633.969666
134.098206	304.974152
137.059372	411.215088
141.07132	268.431
144.080124	891.607605
144.093231	67.438095
146.098251	133.671631
148.110886	51.811459
149.061157	108.768997
153.071899	86.748329
154.077896	105.777199
155.081406	174.503754
156.079819	104.223099
157.08728	159.717331
158.096191	500.945068
161.059738	435.345062
166.078491	122.523003
173.060516	261.509003
175.064774	111.688957
175.078323	156.76738
179.086441	714.576965
180.080429	81.550255
182.07399	95.591187
183.074753	102.50618
184.076782	86.421074
186.12886	73.617844
194.072845	116.383492
195.075638	79.652382
195.119766	66.141739
197.059311	156.057541
197.097748	312.588654
199.07901	68.015198
199.136703	1041.172852
200.070923	119.595047
201.093201	165.09726
207.081558	270.117096
207.116913	104.899605
208.075653	129.738495
210.106735	67.551979
211.075455	188.290802
211.141357	27.367075
212.06926	128.743164
213.079758	318.841614
213.091141	639.024475
223.112106	260.28299
224.081177	107.870216
225.09082	1070.834106
225.130005	208.964737
226.099762	307.827271
229.113892	113.136276
235.110367	239.337387
237.09256	93.600006
240.105499	108.278114
240.140335	213.168381
241.123093	291.395386
247.114059	112.632729
251.090942	163.710022
251.10675	335.765045
252.139969	189.881363
253.124176	312.369507
266.116241	305.145691
267.125153	706.715881
267.194153	72.790375
268.133301	11769.166016
268.151215	44.778732
269.267395	13.821987
280.132446	1451.575317
294.156372	121.624222
294.184326	353.941925
307.154938	236.89798
322.162842	21.05299
322.180206	45142.308594
322.199921	314.389343
323.169739	62.686623
323.915314	42.827965
340.190125	3551.799316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218404
PEPMASS=424.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prinomastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(=O)NO
INCHI=InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)
INCHIAUX=YKPYIPVDTNNYCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218404
SCANS=6921
49.006916	102.246559
50.015251	101.581459
58.99543	386.205109
60.565765	79.881996
61.012592	270.276764
65.039825	70.700798
67.04258	153.387238
69.071899	66.519211
70.065041	309.800995
73.011848	230.106506
76.021591	73.146439
78.033447	354.978424
82.064949	363.756653
84.080925	309.19281
86.730194	10.511353
87.026024	442.293457
88.021431	314.502014
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236.037796	985.40918
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294.028168	145.334595
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363.083313	6467.371094
363.110657	87.998543
365.1008	211.952835
369.192596	14.401257
413.624237	10.919754
424.100159	6110.505371
426.095215	381.529358
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016218405
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344.173615	78.789803
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385.211853	262.41214
415.223602	5662.75293
415.248657	207.974503
433.2341	4805.930176
434.227783	47.923607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218406
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218406
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447.188049	5784.344727
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448.177582	43.601315
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449.183014	253.356552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218407
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016218407
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218408
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=LQGIXNQCOXNCRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218408
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218409
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=LHWFDNGVDKNZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218409
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103.054092	2544.705322
104.061729	607.437195
105.034698	83.343811
105.069839	5868.670898
105.083328	126.757187
107.049034	1155.195312
107.084778	170.936005
109.064995	161.889175
115.053696	164.370758
117.069885	76.810249
118.041382	1344.29187
121.064362	1965.30835
121.073669	31.868801
122.037041	64.828476
124.051048	60.106628
124.085152	38.929611
131.049576	562.85498
132.060257	67.422585
133.064667	2869.44873
133.076828	159.080338
134.072739	4172.680176
135.044037	2847.090576
135.057983	25.697254
136.074722	37.622292
137.01503	14.111443
137.097122	48.738892
138.068222	217.279205
149.060333	247.180893
150.067581	11125.974609
150.079742	64.234268
150.086365	52.505573
150.153488	24.329851
151.598862	13.246443
152.084641	97.107536
153.092087	95.970924
162.09259	123.190353
163.076889	46.45533
164.083847	53.95113
164.959152	11.460106
165.091202	32606.779297
165.107773	216.255783
165.464859	26.200869
165.472946	15.555902
166.138306	14.68025
166.838348	15.556101
174.970932	61.375225
180.107086	128.617249
183.063538	35.741501
194.118729	105.361038
248.024475	561.417053
250.019043	21.324541
250.025482	154.244034
400.106354	455.453064
402.104584	221.96608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218410
PEPMASS=455.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(C(C)=O)c2C1
INCHI=InChI=1S/C27H38N2O4/c1-3-13-28(21-16-23-22(20(2)30)9-8-10-24(23)33-19-21)14-6-7-15-29-25(31)17-27(18-26(29)32)11-4-5-12-27/h8-10,21H,3-7,11-19H2,1-2H3
INCHIAUX=CYGXHQMPEZFIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218410
SCANS=6927
43.018108	10381.455078
43.023964	169.695755
43.567471	10.07998
43.637691	14.528788
44.049038	64.642387
47.15678	13.80601
53.037968	57.658226
55.017986	72.936058
55.054699	333.217468
60.080975	80.288246
67.054108	699.456299
70.066582	97.192673
72.044922	28.604589
72.080772	1099.800171
77.04007	71.633102
79.053894	247.168991
81.069847	1799.640381
83.084938	106.142708
84.080688	106.965591
86.024239	79.918854
86.095856	27.939377
91.053856	130.870804
93.069962	124.790146
95.050789	46.100334
95.085365	1734.565063
97.101624	76.587303
98.060341	201.808746
98.096024	373.655365
103.053513	49.661018
105.069672	922.847961
107.083984	149.547607
109.064842	2824.934326
109.101303	2193.986816
109.108665	51.630943
110.095482	62.741383
110.10083	136.132141
114.127922	1359.146606
119.086708	102.535843
122.096962	60.706951
123.080536	1268.836426
123.085419	45.12178
124.112282	244.164764
126.09034	325.74292
126.130257	37.348259
129.068649	49.67804
131.048904	4002.221191
131.058762	45.04084
131.066132	26.51029
131.653336	10.144642
133.064911	4335.463379
133.087662	46.917896
134.096924	147.903381
135.079681	110.229782
140.10701	1198.488281
147.080688	241.506149
150.090851	167.9328
151.074829	99.53801
152.106796	3934.422852
152.119415	39.527843
168.101654	1682.466309
168.115204	25.788412
175.075623	9406.929688
175.091095	53.532326
176.584717	26.153252
180.101959	2258.869873
180.109344	15.123907
194.154297	161.271988
198.11232	42.43557
222.149506	5491.566895
222.16185	20.644556
223.166901	15.424473
223.176651	36.333935
234.148392	169.153671
280.925262	11.457253
281.22229	16331.243164
281.24054	102.732513
281.941193	15.132605
282.668427	10.098596
283.613586	19.97353
293.220795	80.499298
413.244476	83.385437
455.290192	10900.930664
455.319031	73.13694
456.258026	25.881365
456.892303	13.296032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218411
PEPMASS=330.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1
INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218411
SCANS=6928
39.023266	56.357277
41.039192	245.298416
42.036156	28.8529
43.030193	41.502178
51.023277	56.49313
52.032948	41.314129
54.033279	47.193565
55.029694	84.213776
56.04982	89.447449
57.044971	38.677197
65.039558	267.520966
69.04493	102.615631
77.038979	877.954773
78.03981	42.048359
79.029167	37.025959
79.05442	821.999329
81.045021	196.166733
90.034096	201.069687
91.054153	6515.697754
91.609261	26.587223
93.069397	788.350342
93.073677	65.172829
95.050415	81.255112
96.018593	59.107777
102.032913	121.732506
102.045937	97.130379
103.054413	1214.657471
105.070137	318.651031
105.075584	51.051212
106.065437	140.275345
115.053902	681.852905
116.049698	158.107849
116.061546	45.54953
117.044662	510.956146
117.057259	104.667328
117.069717	1887.80603
117.079147	33.723782
118.060585	57.529114
119.085609	7730.685547
119.097572	77.738098
119.105278	35.425915
120.080429	763.309875
122.067459	53.075863
127.054733	134.161057
128.062424	765.458252
128.069656	49.225918
128.081909	45.251373
129.044342	30.297781
130.040131	180.861832
130.064758	1057.196167
131.06044	84.607109
131.085617	48.555458
133.102631	40.03273
134.097198	376.621582
135.104385	648.819702
140.048859	35.19128
141.047226	47.114792
142.064972	154.763687
142.077332	87.344666
143.059311	149.965439
143.072525	476.250946
143.085388	769.088562
144.055038	572.859375
144.064667	48.946812
144.080917	2433.314209
144.096115	39.233486
145.051819	29.183517
145.088379	2885.488525
146.094482	135.732895
153.05896	55.35844
153.069092	32.299065
154.065201	634.133972
155.060532	69.533722
155.071808	643.579529
156.056076	199.929459
157.08847	60.928394
158.096573	4073.251953
159.091843	27.724508
160.112274	1589.499023
161.119232	96.550858
167.074356	29.772196
168.056427	252.669449
168.07045	42.340904
168.08075	326.856628
169.076965	44.411617
170.071014	161.404831
170.083557	118.497391
170.096573	2579.852295
171.077744	30.01543
171.090332	572.559937
172.099319	1561.151611
172.108566	70.176765
173.115326	35.493469
180.067062	64.850708
182.070541	59.140991
183.094284	60.716091
185.083939	43.325031
185.108856	166.675461
187.122986	4636.364258
187.142303	28.860664
195.068085	273.730621
195.092239	146.561234
197.082703	113.18631
197.09375	238.586563
207.067139	90.839325
212.091537	71.412834
212.117859	728.709412
212.133224	29.598864
233.109818	57.6427
247.112183	34.887081
262.134613	64.684334
272.119934	56.156445
273.125153	45.953571
284.118561	93.259178
287.131317	78.205086
288.146973	164.00885
298.122192	83.324699
303.157745	36.034496
313.144562	487.002228
314.138733	316.88855
315.136566	42.460979
330.112518	52.830055
330.142944	53.28138
330.153595	114.247978
330.171234	25878.884766
330.192749	115.761246
331.16275	50.101582
331.187592	49.985954
331.1987	31.543671
331.210876	32.296879
332.169312	38.792324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218412
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHT-956 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1
INCHI=InChI=1S/C28H27N5O2/c1-16-5-4-8-19-20(14-29-24(16)19)22-23(27(35)32-26(22)34)25-18-7-3-2-6-17(18)13-21(31-25)33-12-11-30-28(15-33)9-10-28/h2-8,13-14,22-23,29-30H,9-12,15H2,1H3,(H,32,34,35)
INCHIAUX=BOVIOCJUGWHMAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218412
SCANS=6929
56.049137	34.896645
97.076797	54.654076
99.091179	33.912594
132.057007	11.808517
183.060715	1294.187988
183.076797	54.247673
184.069275	75.014793
188.043716	45.423988
201.051575	234.132263
202.061966	45.403675
203.055939	43.625622
203.066925	8036.967773
203.079819	35.055882
203.090042	103.204788
203.102966	19.838388
205.891281	11.368842
446.224792	13.539465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218413
PEPMASS=375.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tanshinone iia sulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
INCHI=InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
INCHIAUX=UJCACMLMPLLRGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218413
SCANS=6930
85.028191	20.128035
107.086624	64.761215
252.110336	63.175941
266.131744	167.430511
276.11499	117.960922
329.084961	241.20845
332.028442	52.997463
342.048615	64.41684
346.047638	50.799351
357.083527	45.998497
360.06485	64.862854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218414
PEPMASS=460.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cerivastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C
INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)
INCHIAUX=SEERZIQQUAZTOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218414
SCANS=6931
45.033653	78.498672
71.013298	58.941002
73.065163	51.452377
95.050858	75.786797
149.074173	35.139107
198.084259	18.951618
240.11821	79.063087
262.178833	85.364693
264.116119	72.995766
265.118408	52.53706
266.132294	49.385578
272.142395	24.411972
278.136047	23.162083
280.147583	295.348846
282.129944	57.169952
282.16571	455.577789
286.16156	122.176292
298.160797	159.617325
299.162689	62.861248
300.177094	72.724739
312.166229	55.71574
312.175964	425.237793
314.153748	1176.508667
314.194153	145.523331
324.175659	306.802673
326.189301	373.155884
328.208252	298.890289
340.207886	732.720642
342.183655	377.157837
354.224121	67.496826
356.202179	9145.304688
356.224274	55.665836
356.244141	59.912128
356.352661	75.801247
366.221893	48.198296
368.206451	51.605061
372.235168	410.447693
382.216309	101.762367
398.248688	371.188507
399.258728	16.547043
400.228333	7980.638672
400.264496	33.466553
400.277679	28.571342
402.277344	45.163155
414.207764	161.296005
428.224213	494.424927
430.189301	61.095703
430.203979	190.013
442.239075	168.652451
460.143066	19.59507
460.159241	12.741381
460.188904	66.766052
460.222961	149.478271
460.228729	154.254608
460.249603	39994.058594
460.276245	243.859039
460.873169	18.830322
461.527496	18.521255
461.664032	25.450624
461.930969	11.837629
462.141205	20.997639
462.393555	22.93619
462.765625	11.134878
463.355347	10.663944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218415
PEPMASS=360.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-02413873 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Oc2c(C)n(CS(C)(=O)=O)nc2C2CC2)cc(C)c1C#N
INCHI=InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3
INCHIAUX=QSFGZNVRVZHUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218415
SCANS=6932
39.023613	140.441895
41.038925	260.012756
42.034336	299.564789
43.016125	110.157822
54.03397	224.662842
54.047478	246.640045
56.049015	327.208191
65.038918	716.780334
66.033813	226.113495
66.04615	768.252686
67.041405	493.145782
68.060547	164.652802
77.038628	1453.638184
78.033722	303.536285
79.054405	873.022461
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80.049133	806.097412
81.044456	189.239761
81.05732	986.510498
81.064339	102.482864
82.027718	133.574203
89.03894	123.0
91.053963	799.81665
92.049217	1963.253906
93.045273	117.378769
93.057083	3785.384277
94.029732	155.61853
94.054192	328.089081
94.065666	440.488281
96.046394	189.091339
96.07975	54.507732
103.054031	4545.089355
104.049583	1279.257568
105.044151	116.397575
105.069695	477.110291
106.06485	1741.447998
107.060226	186.498962
108.04464	115.646744
109.051437	165.075241
109.076134	319.417023
115.053658	782.113647
116.049026	586.568298
116.062439	182.265259
117.070297	609.819397
118.064621	198.738083
119.060692	2309.67749
121.075409	334.756897
122.060524	132.050369
123.054893	35.189384
127.05481	66.204849
128.048447	92.615173
128.059891	145.732025
129.055405	135.650085
129.068542	360.555878
130.065231	4720.989258
132.067413	198.251877
132.081985	556.442505
133.075882	9467.865234
135.056244	531.575195
135.07988	70.04097
140.047668	85.633987
141.069931	99.583611
143.073105	376.198792
144.081284	4607.933594
146.059784	135.284073
149.07106	427.987885
153.053741	107.924118
154.062378	215.488251
156.081665	514.292847
158.059448	346.734741
158.071075	414.470734
158.097855	148.975128
167.072937	276.974487
170.061996	202.996658
170.097855	183.527176
171.09053	292.617889
172.07988	204.476166
173.071579	130.507736
180.081955	59.04097
181.086807	70.217598
182.098755	189.905304
183.069077	90.646744
183.0914	523.778442
184.07634	622.659851
194.098358	116.681648
195.091599	139.236404
196.098724	718.364929
198.091599	266.863708
207.068451	144.785751
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211.085892	609.551819
211.101105	158.570862
211.122864	465.259735
213.106903	70.709869
222.09256	174.952332
223.083984	286.649445
225.096207	153.120193
235.12439	80.498329
236.09346	240.977844
237.103119	305.719269
238.113144	74.425797
248.094025	133.697113
250.098099	199.055771
251.118958	144.993942
252.110947	212.962372
253.13356	217.517136
262.13324	90.656143
264.113068	596.330444
278.127899	194.028214
280.144867	21585.064453
280.1633	180.022156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218416
PEPMASS=519.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1
INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218416
SCANS=6933
77.03891	75.205513
80.047432	105.444809
91.053833	407.787231
97.044601	182.765305
104.048012	97.82415
109.044518	2657.032471
111.060066	1191.702148
123.025459	59.273335
125.037537	83.3069
125.048393	104.732742
126.04673	65.894028
137.051178	264.243378
139.054977	2777.945068
139.062668	46.477966
152.04892	748.260315
177.032043	70.828438
250.067352	76.27887
263.059662	85.111702
278.086273	106.599503
300.058807	1391.811768
301.066528	22.438511
311.039032	275.090302
313.054504	452.480255
328.077301	3880.832764
330.075012	848.629028
349.086243	87.399269
350.067139	314.275055
350.085022	94.582199
357.092438	182.041336
358.105103	1027.501587
375.065674	351.006256
432.09137	77.060852
437.081207	104.051674
444.082184	82.753014
445.09433	41.567493
455.133575	205.633804
458.089294	60.112366
459.078674	359.129913
459.098022	297.363281
460.108215	1266.515259
462.112579	327.961853
464.081909	38.787022
470.069366	612.198181
471.095398	110.287346
472.091339	66.573929
475.133759	566.164673
477.091949	63.219196
477.128326	134.551163
485.100189	157.368546
490.098083	2833.382568
501.113373	10445.685547
501.136017	147.80574
503.07486	79.376762
504.103912	552.26709
506.096527	139.109039
519.123535	29375.050781
519.152893	114.209366
520.232971	23.505529
521.544983	31.37768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218417
PEPMASS=411.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ceftibuten [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)
INCHIAUX=UNJFKXSSGBWRBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218417
SCANS=6934
74.004898	90.472534
97.011162	94.208801
106.028305	163.309418
110.004242	84.745514
112.021492	185.699829
124.039848	269.02771
126.994621	112.627525
137.017059	941.61499
139.031357	287.381714
144.011505	90.363792
152.033936	493.947327
155.02623	61.318104
163.049942	157.645462
167.026962	137.463852
173.040207	58.145176
180.060135	53.299606
183.022552	149.854828
193.006989	1173.408447
208.051926	229.463852
211.016403	269.9375
250.012466	68.345291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218418
PEPMASS=478.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Felcisetrag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CCC(CN2CCC(CNC(=O)c3c4nc(C(C)C)[nH]c4ccc3)CC2)CC1
INCHI=InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)
INCHIAUX=MZOITCJKGUIQEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218418
SCANS=6935
156.103989	55.364418
179.035812	14.439269
253.191071	62.696518
477.338318	25.859507
478.280334	2197.607666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218419
PEPMASS=348.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kinetin riboside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)
INCHIAUX=CAGLGYNQQSIUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218419
SCANS=6936
29.142515	85.185059
45.034203	266.24408
53.038895	2137.602783
59.048985	11.612031
69.033882	454.962891
81.033539	43930.589844
81.04438	501.092102
85.028694	295.965515
119.036484	680.951538
136.061844	1600.817749
148.062027	18045.591797
149.05864	154.293518
188.094101	958.210266
188.115433	74.242683
216.088333	16795.984375
216.098221	12.980099
348.132446	98.165878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218420
PEPMASS=389.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HBED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
INCHI=InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
INCHIAUX=GRUVVLWKPGIYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218420
SCANS=6937
56.049595	7862.47998
56.056496	192.067322
77.038658	354.361725
79.054054	933.137451
85.076668	202.057312
102.054924	15825.151367
102.066826	161.82811
107.048958	9973.645508
107.064346	99.024094
131.081314	536.169312
159.076019	523.407349
177.087784	6603.564453
189.090164	76.07402
208.097641	385.149384
271.592621	10.18789
283.129425	225.640915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218421
PEPMASS=426.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=335381-68-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(OC)C1(C)Oc2c(cc(N)cc2)C(NC(=NCc2ccccc2)NC#N)C1O
INCHI=InChI=1S/C22H27N5O4/c1-22(20(29-2)30-3)19(28)18(16-11-15(24)9-10-17(16)31-22)27-21(26-13-23)25-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12,24H2,1-3H3,(H2,25,26,27)
INCHIAUX=OZHUPJHJQIEDFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218421
SCANS=6938
44.049946	200.0
59.012024	71.0
73.064819	78.0
91.053894	112.0
99.041985	113.0
99.051361	118.0
103.500427	11.0
110.097565	101.0
168.802902	11.0
174.092072	89.0
182.002899	58.0
183.991547	105.0
196.033844	59.0
198.066574	11.0
202.610367	11.0
211.176422	11.0
224.040558	95.0
224.047607	237.0
224.054657	101.0
226.043671	421.0
285.6008	11.0
307.119385	134.0
321.1539	122.0
342.907013	11.0
407.729645	11.0
408.202332	122.0
571.083313	11.0
615.513428	11.0
1227.276855	11.0
1233.248413	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218422
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSX-122 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1
INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218422
SCANS=6939
52.015793	58.737728
57.034187	70.155464
77.038368	572.299438
79.029465	3583.794189
80.036774	329.21524
91.053864	925.893982
93.070412	222.475159
95.059547	98.051888
96.056442	365.843048
97.039238	701.248413
97.051331	77.734718
103.054344	1212.055908
104.055626	39.570808
106.040176	1449.289307
106.054138	46.212547
108.055786	2009.483398
108.076286	43.378036
119.072922	1810.855713
127.054665	46.767929
128.049408	181.419159
129.068878	97.497429
131.05751	139.089996
133.062485	125.085388
145.076172	111.722313
155.061661	86.788071
171.08963	287.493103
183.077728	264.697113
186.102417	88.715721
196.087479	127.386971
198.102722	5921.404297
198.122467	52.034344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218423
PEPMASS=446.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elbanizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1
INCHI=InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
INCHIAUX=QMCHYTVPUAJEMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218423
SCANS=6940
68.049736	84.413795
70.065445	62.174038
83.059868	309.009064
84.082191	41.710884
85.075951	37.096497
97.076157	142.535812
99.091835	369.579315
111.091385	272.799347
113.106804	78.895386
122.084015	142.387131
141.066986	55.8172
147.079163	185.627457
149.071335	50.917908
151.056808	81.073219
152.062119	1059.413452
152.082718	30.493269
162.102158	151.345978
164.081161	198.163788
165.070221	1260.180298
165.125626	23.029327
167.085526	14340.801758
167.097916	178.823547
167.915268	12.726309
168.027451	22.83655
190.099365	39.926495
201.112091	51.971199
243.144302	66.736336
244.157471	117.886734
278.159607	44.132908
279.16275	32.915653
279.186493	747.995728
446.254639	47.028931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218424
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218424
SCANS=6941
21.079472	28.826986
42.033024	74.691193
51.022785	157.720871
57.033073	238.525101
58.065113	68.606255
68.012741	54.392971
68.048599	107.521698
68.996925	95.333519
69.033882	88.760101
70.064827	329.969452
77.038544	4645.444336
77.044617	87.359344
77.050056	31.510153
78.033249	44.136189
82.019882	23.768463
82.065208	114.374687
83.058472	51.802433
83.06955	109.311996
84.069038	48.03994
84.081024	160.978073
91.053101	87.941551
94.030342	28.894819
95.048637	108.91571
96.044655	30.714573
97.07608	642.669189
98.060417	73.923012
98.083931	4411.050293
98.091927	86.36618
98.09549	75.141502
99.064583	57.367954
104.063637	32.15918
104.972435	43.002129
105.024063	72.390572
105.033554	37944.007812
105.045677	425.526337
105.053474	13.354973
105.33046	26.717903
105.426231	16.043018
105.582092	20.451477
105.694817	23.790985
105.75267	13.911813
106.026421	60.946514
106.078506	42.221336
106.327705	16.558662
106.41436	16.812338
106.667877	16.964739
109.015099	107.112694
111.093262	104.008682
118.028786	50.051723
118.065353	137.379211
122.022346	55.322365
124.039169	14011.618164
124.052109	137.239334
124.062408	26.213629
125.034798	37.602055
125.072098	50.765751
125.9226	20.315079
127.121872	190.617172
130.066086	45.641541
136.037094	54.14695
138.055679	409.92041
142.049744	4975.816406
142.064865	124.141098
143.048431	107.713455
148.075867	504.256653
150.04332	275.531616
150.054733	77.096703
152.034286	8489.083984
152.046478	79.448944
153.041321	30.224802
161.086105	35.654915
162.090073	95.226395
165.066223	8120.951172
165.081879	77.890205
166.061462	46.076393
166.128189	10.755675
170.044846	1526.365479
170.055084	42.809746
174.09314	89.335716
175.099731	40.580292
178.050705	86.917694
181.061234	81.399628
183.076614	15460.676758
183.091553	31.122784
183.948303	17.01791
183.975677	19.082466
184.239822	21.284845
184.390808	20.607241
185.087051	63.298138
185.107254	38.731354
188.107559	1329.868408
203.118118	4935.349609
203.128159	61.126232
205.133789	743.367126
209.090866	302.412964
213.139236	53.156425
219.083191	54.644253
228.061859	118.614822
231.14949	1719.576294
256.054688	39.440121
256.060852	32.862404
259.144775	1191.457153
319.177429	1191.522705
410.168304	123.227684
423.202118	445.594269
441.213531	3191.316895
442.234283	36.535454
444.208282	12.755243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218425
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218425
SCANS=6942
225.102646	190.029953
281.123749	136.322296
463.194275	1386.201782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218427
PEPMASS=435.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)
INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218427
SCANS=6944
43.01783	154.195663
55.055027	466.471344
77.038773	1304.138428
77.099968	23.486071
83.085541	896.087097
90.046173	72.426865
91.05368	53.637115
95.049362	149.265549
100.112206	64.490585
102.046959	233.33786
103.053902	14654.742188
103.064217	251.76178
103.070404	98.147705
103.679466	29.281162
104.062744	360.476562
107.048386	200.270844
109.039009	135.530487
110.023262	1062.254517
119.048813	173.902771
120.080345	601.331604
121.064659	1385.829712
130.064819	4122.849121
131.060104	5446.594727
131.069046	58.495018
142.065186	81.334923
144.082504	215.686005
146.060318	236.857376
148.075439	90.12677
167.016449	10468.798828
167.034088	80.6147
169.01268	161.466797
172.075424	1659.606934
174.065521	229.512085
184.04361	795.424988
185.026794	158.208466
200.070023	484.787811
210.022171	1023.981201
227.039612	108.189407
227.048264	270.27475
245.092255	229.084747
251.049789	707.378784
275.048615	797.324158
293.059326	2020.616577
293.683655	27.7111
310.086212	449.198029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218428
PEPMASS=457.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisolamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)
INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218428
SCANS=6945
106.026314	48.050549
249.027527	21.225512
249.034225	121.392052
332.053955	49.407421
332.067871	1455.332153
332.083527	44.467823
334.061584	20.94659
358.046661	223.584412
457.150024	27.981335
457.159607	40.258141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218429
PEPMASS=364.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1
INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218429
SCANS=6946
41.038792	847.984253
55.018543	376.143738
69.033516	3269.547607
70.041168	477.463623
73.028511	2431.333496
78.034019	4391.782227
80.049049	1330.125244
93.033241	164.739853
99.043846	19650.363281
105.071274	258.871765
106.028755	6906.73291
106.065071	1010.017151
113.059845	9154.272461
113.067261	142.738297
114.067429	22943.417969
114.078796	230.474976
115.681259	28.293386
120.082237	108.909027
122.061432	355.210815
124.039406	25720.925781
124.050102	154.933868
124.06118	43.574352
125.48822	37.132259
129.010178	1042.575806
141.010315	975.503662
143.004471	64.851295
150.055008	5844.118652
168.06601	656.336487
169.041855	1770.882324
192.103668	45.723057
209.105255	69.078552
236.093231	707.005066
241.061783	538.815002
364.098969	247.08696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218430
PEPMASS=589.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK 888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12
INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)
INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218430
SCANS=6947
43.01886	44.741688
68.049255	248.057709
77.039688	170.168716
86.059525	117.0812
91.053894	940.458191
97.064766	47.833408
103.055115	131.694839
108.052345	61.307117
121.099648	37.11174
122.097137	561.294373
125.09494	40.341061
130.064529	746.004639
153.070221	70.430595
157.060165	60.635876
158.001816	26.495447
158.010986	20.650547
158.029846	78.083763
158.047409	71.679153
158.060333	83999.992188
158.07547	539.522827
158.243317	53.154022
158.425842	64.524323
158.433762	14.972226
158.650055	13.659161
158.754883	11.275003
158.792862	18.464333
158.81105	31.086248
158.833267	15.359316
158.860504	42.466522
158.904617	16.556051
158.953522	22.416506
158.995056	43.105549
159.101273	15.092185
159.237396	11.808021
159.246567	19.832834
159.270142	34.706043
159.286209	31.139002
159.328583	13.664813
159.35733	21.411034
159.368683	24.997061
159.449203	27.460213
159.481918	10.131656
159.837463	10.476249
159.888535	10.358638
160.047058	12.109874
161.351074	16.726557
176.070724	103.76123
243.11351	1635.103027
243.124954	86.777634
248.107529	186.839539
271.107666	7244.602539
271.124725	81.164322
271.142426	36.569366
440.200531	31.444651
591.414307	48.048748
611.268799	150.393768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218431
PEPMASS=611.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK 888 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12
INCHI=InChI=1S/C36H36N4O4/c1-38-23-30(29-14-8-9-15-32(29)38)35(43)40-22-28(41)20-33(40)34(42)37-31(36(44)39(2)21-24-10-4-3-5-11-24)19-25-16-17-26-12-6-7-13-27(26)18-25/h3-18,23,28,31,33,41H,19-22H2,1-2H3,(H,37,42)
INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218431
SCANS=6948
43.01886	124.0
101.060692	111.0
111.080307	71.0
135.214996	11.0
139.077454	105.0
141.055191	98.0
141.070114	133.0
155.125977	19.0
159.116531	109.0
197.073151	110.0
203.965164	41.0
204.306259	54.0
252.177673	11.0
270.578918	11.0
295.57077	11.0
309.174591	160.0
312.135345	74.0
346.066956	11.0
347.145935	58.0
366.235077	81.0
431.235626	74.0
462.178101	151.0
469.187988	124.0
524.940063	121.0
608.736694	11.0
611.262024	1689.474243
611.996033	71.0
612.944458	70.0
613.309998	84.0
615.143372	53.0
624.775024	11.0
652.621582	11.0
722.79895	11.0
760.278748	11.0
819.434265	11.0
858.48175	11.0
945.571228	11.0
1060.793701	11.0
1092.268433	11.0
1162.910034	11.0
1177.372925	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218432
PEPMASS=372.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitroketoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C20H21NO6/c1-15(20(23)26-12-5-6-13-27-21(24)25)17-10-7-11-18(14-17)19(22)16-8-3-2-4-9-16/h2-4,7-11,14-15H,5-6,12-13H2,1H3
INCHIAUX=DRBPAHMAGAOWNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218432
SCANS=6949
55.054703	635.481506
71.049194	1122.610596
73.065689	126.468025
77.038681	4713.444824
95.049347	190.958939
103.054283	818.446899
104.024544	184.441635
104.062271	1180.246216
105.023148	94.008797
105.033485	26564.828125
105.046165	318.421173
105.083511	48.977119
105.164833	36.001759
117.069244	142.984161
121.061447	194.004105
131.048569	2121.381836
145.066559	153.547806
147.080475	564.868164
149.059921	123.479172
153.070862	117.538422
165.071167	276.285461
177.055206	1734.190063
179.086472	301.993561
181.065475	1146.23999
194.072311	458.889709
195.080246	484.950714
207.082703	166.457474
208.089127	321.965973
209.096161	4600.878906
219.101501	331.598267
222.040527	168.038574
223.073059	80.506157
223.114227	219.643921
224.068771	30.512026
224.119614	1264.921387
235.112595	59.01408
236.082275	693.553101
237.129791	334.740448
254.078537	193.56131
255.101395	503.570099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218433
PEPMASS=394.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitroketoprofen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C20H21NO6/c1-15(20(23)26-12-5-6-13-27-21(24)25)17-10-7-11-18(14-17)19(22)16-8-3-2-4-9-16/h2-4,7-11,14-15H,5-6,12-13H2,1H3
INCHIAUX=DRBPAHMAGAOWNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218433
SCANS=6950
43.0168	144.0
83.086372	109.0
95.084061	121.0
97.065315	92.0
99.542801	86.0
109.102798	130.0
120.157539	11.0
121.101112	125.0
143.099503	91.0
159.078888	111.0
179.065399	75.0
180.993607	64.0
181.00206	36.0
219.13562	100.0
221.113968	84.0
224.30159	11.0
224.86647	11.0
231.026855	61.0
233.05806	81.0
243.122055	11.0
253.976624	11.0
279.155914	73.0
280.685242	13.0
318.121307	66.0
335.217255	80.0
366.737213	11.0
377.269684	67.0
379.105347	50.0
393.302887	65.0
527.148254	11.0
742.798157	11.0
747.531372	11.0
756.317078	11.0
990.14978	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218434
PEPMASS=440.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiplaxtinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2
INCHI=InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
INCHIAUX=ODXQFEWQSHNQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218434
SCANS=6951
69.070175	104.2715
81.069588	71.76162
91.054237	3305.046875
91.06015	102.520752
93.070015	124.161667
95.085587	69.671669
97.066246	49.029182
107.085106	109.43782
109.100769	164.490295
366.114868	62.897572
394.104065	468.005402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218435
PEPMASS=340.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218435
SCANS=6952
27.966986	138.0
38.015144	124.0
45.034813	126.0
53.038273	543.0
54.976063	130.0
55.017994	91.0
55.053909	4877.0
56.047951	95.0
79.054558	226.0
80.049156	118.0
81.069763	116.0
83.798882	39.0
91.056076	127.0
93.07135	102.0
94.063416	114.0
97.088181	116.0
103.054779	35.0
105.068695	91.0
107.072845	82.0
107.086388	214.0
114.099693	128.0
117.073196	59.0
128.062485	194.0
130.065201	125.0
131.05043	141.0
131.093582	129.0
132.079086	95.0
133.091827	106.0
134.096359	202.0
135.926117	118.0
137.059296	186.0
145.088028	279.0
155.084702	85.0
158.095871	388.0
160.04895	97.0
161.061142	193.0
161.111755	86.0
166.071411	109.0
166.130127	102.0
167.084824	110.0
169.045731	50.0
169.064117	80.0
171.100113	93.0
172.112366	132.0
174.067108	97.0
179.086304	82.0
180.081833	97.0
182.068481	126.0
182.074829	98.0
186.12587	142.0
197.103897	106.0
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268.132935	1662.546021
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323.2034	84.0
323.406738	46.0
323.926636	27.0
324.182251	153.0
324.543182	53.0
340.123566	33.0
340.192932	392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218436
PEPMASS=424.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YKPYIPVDTNNYCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218436
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252.030457	272.890442
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303.08017	653.698486
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311.052429	79.974045
363.083923	5106.416016
363.100159	139.877319
424.100189	4544.229492
424.125	168.000336
424.137665	95.686882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218437
PEPMASS=447.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VZYCZNZBPPHOFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218437
SCANS=6954
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387.116089	41.389503
402.129791	662.385925
447.188751	6866.162109
447.207916	65.423599
447.216736	80.796776
448.166443	42.488335
449.277039	20.005201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218438
PEPMASS=427.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
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INCHIAUX=FBVFZWUMDDXLLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218438
SCANS=6955
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218439
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=LQGIXNQCOXNCRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218439
SCANS=6956
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1243.762085	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218440
PEPMASS=400.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=104970-08-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c(Cl)cc(Cl)cc2)cc1
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INCHIAUX=LHWFDNGVDKNZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218440
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118.040405	890.227173
118.056305	63.808582
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121.064835	1024.470459
122.034805	63.998444
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131.049347	232.527603
133.064667	1737.769653
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165.091049	23939.923828
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248.026627	470.349335
249.156082	24.591164
250.019806	78.390999
400.105377	399.922729
402.105408	246.297638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218441
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CYGXHQMPEZFIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218441
SCANS=6958
43.006741	20.348209
43.017616	7623.875
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43.026955	65.833
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131.04895	3171.192871
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281.239288	59.642635
413.244781	103.894745
455.290527	8226.314453
456.3237	26.687206
456.350342	52.47348
456.390594	34.162922
456.478363	25.258728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218442
PEPMASS=330.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1
INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218442
SCANS=6959
39.022671	50.185295
41.038746	144.320312
52.016281	19.669678
55.028477	54.632915
56.050022	75.481354
57.044746	99.848228
63.022003	32.363663
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90.033173	121.931404
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102.033478	167.96611
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128.061325	901.800415
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187.12323	4138.697754
187.14003	20.345993
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195.09166	171.991119
197.083023	138.326279
197.094849	247.570572
198.095383	32.322353
210.078384	57.972317
212.094788	82.149269
212.118454	753.832336
219.089752	46.560894
262.135773	91.186081
287.127411	73.170319
287.135315	50.301662
288.147003	154.551117
297.106415	29.852934
298.121094	76.328857
299.121277	36.364239
300.126587	40.194805
303.161133	90.466995
311.233124	24.731455
313.143158	530.852356
315.13678	44.761257
329.879852	21.577095
329.95932	27.215914
330.064026	25.044481
330.142365	33.462234
330.171295	28348.439453
330.192749	210.624969
330.598724	14.54864
330.96344	16.170431
331.214935	21.018829
331.393524	36.419079
331.718201	11.991698
332.166046	90.843964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218443
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHT-956 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2[nH]cc(C3C(=O)NC(=O)C3c3nc(N4CCNC5(CC5)C4)cc4ccccc34)c2ccc1
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INCHIAUX=BOVIOCJUGWHMAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218443
SCANS=6960
80.948341	40.056015
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120.044754	24.885105
170.050552	22.635378
183.060745	744.837769
201.053513	138.992035
203.066711	5469.938477
203.077499	118.646431
203.089355	47.452652
203.94458	16.08153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218444
PEPMASS=375.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tanshinone iia sulfonic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
INCHI=InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
INCHIAUX=UJCACMLMPLLRGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218444
SCANS=6961
60.654079	10.109563
79.055252	43.394897
91.053535	95.248665
178.074615	56.846672
245.139114	28.933275
248.122375	32.835884
266.130768	216.335342
315.035797	78.871002
315.042633	58.761665
329.082703	55.546432
332.031525	97.204979
342.053925	49.449875
346.051941	158.57312
357.077301	128.373886
358.097778	41.713314
360.063843	158.087616
375.093079	96.214104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218445
PEPMASS=519.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)ccc(Nc2ncc3CN=C(c4c(OC)cccc4F)c4c(ccc(Cl)c4)-c3n2)c1
INCHI=InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
INCHIAUX=ZLHFILGSQDJULK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218445
SCANS=6962
31.069433	11.0
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490.694519	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218446
PEPMASS=325.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valacyclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)
INCHIAUX=HDOVUKNUBWVHOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218446
SCANS=6963
20.659311	11.0
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1271.224609	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218447
PEPMASS=411.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ceftibuten [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
INCHI=InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)
INCHIAUX=UNJFKXSSGBWRBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218447
SCANS=6964
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208.055084	62.824394
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250.030685	144.979675
252.013	54.83868
252.043243	93.59066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218448
PEPMASS=478.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Felcisetrag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CCC(CN2CCC(CNC(=O)c3c4nc(C(C)C)[nH]c4ccc3)CC2)CC1
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INCHIAUX=MZOITCJKGUIQEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218448
SCANS=6965
152.892105	10.322335
156.10199	310.877991
199.115555	10.322335
462.026611	10.677665
478.278656	6757.138184
478.303162	211.512894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218449
PEPMASS=389.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HBED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
INCHI=InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
INCHIAUX=GRUVVLWKPGIYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218449
SCANS=6966
56.04921	5451.60498
56.055096	67.49379
68.593567	10.655815
74.059746	249.839691
77.038185	332.060822
79.053047	646.022461
102.054543	13420.414062
102.063728	135.751617
102.730049	34.964306
107.048714	6158.839355
107.05616	125.926506
107.062729	104.275017
131.080765	345.795563
159.077393	175.924011
177.086853	4320.384766
177.103043	15.74566
208.095871	345.456055
283.128937	223.726303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218450
PEPMASS=348.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kinetin riboside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O
INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)
INCHIAUX=CAGLGYNQQSIUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218450
SCANS=6967
43.017384	273.339783
44.6129	12.186242
45.033596	215.842911
53.038269	2515.539795
53.987595	38.865543
55.017807	597.491577
57.033447	702.900208
57.182823	10.05473
59.048611	158.708206
61.028484	290.950134
69.03299	351.558746
70.065338	114.86203
71.012596	610.662781
73.028191	228.940125
80.909775	44.444096
80.980179	57.183681
81.03302	32823.417969
81.043495	479.295593
81.437004	22.112392
81.629478	16.390587
81.718048	31.132021
82.647758	29.680832
85.028481	78.037491
95.043282	45.707108
97.028374	181.622025
119.035614	380.614014
121.050385	224.937347
136.061752	1339.569702
136.082916	81.125267
148.061539	14705.532227
148.074112	146.998749
149.056885	388.293243
173.069412	216.111374
188.09314	1100.669678
216.087875	13080.712891
216.094849	17.053831
216.102951	100.823631
216.927429	18.303349
348.128418	230.471375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218451
PEPMASS=293.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSX-122 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1
INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218451
SCANS=6968
52.018276	112.951241
53.013462	152.010178
54.033089	86.842735
69.04435	207.968979
77.038483	891.225037
79.02887	7030.008301
79.038147	64.484718
79.052818	73.37381
80.027634	104.476402
80.037247	579.238586
91.053841	1646.395752
93.068909	530.911743
96.054939	645.606079
97.03949	693.377808
102.045303	170.180252
103.054008	1969.234619
103.065941	63.465088
106.039726	1712.550781
108.055435	2997.059814
118.065514	484.933319
119.072701	3105.473389
119.085777	29.668715
120.055992	316.224762
128.04866	470.222412
144.080521	152.937775
156.079163	118.170532
158.069382	85.926842
169.074356	156.587173
171.091171	401.716614
181.080414	107.611649
183.078781	648.003906
196.086441	97.653175
197.093063	378.157654
198.102707	11219.658203
199.743698	13.580426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218452
PEPMASS=446.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elbanizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c(C)n1
INCHI=InChI=1S/C26H31N5O2/c1-20-19-24(25(31(32)33)21(2)28-20)27-13-14-29-15-17-30(18-16-29)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-12,19,26H,13-18H2,1-2H3,(H,27,28)
INCHIAUX=QMCHYTVPUAJEMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218452
SCANS=6969
83.060127	283.269684
94.064247	94.805634
97.07476	115.813683
99.091148	350.223785
107.071571	70.238632
111.090973	146.222916
122.084396	117.712524
127.087547	53.196453
140.074661	12.7658
148.087021	41.981689
152.0616	763.858582
162.102798	90.623436
164.083832	95.422272
165.069962	815.563965
167.08551	9087.055664
167.099304	138.033539
167.110428	26.935192
244.158737	26.322145
278.161011	78.719566
279.186035	341.149078
306.310699	29.317627
331.652435	10.95643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218453
PEPMASS=455.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04995274 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1
INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2
INCHIAUX=WLLOFQROROXOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218453
SCANS=6970
98.095482	145.543274
205.135345	10.489487
212.165878	508.899689
430.407318	10.489487
539.311707	10.489487
748.930725	10.489487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218454
PEPMASS=433.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04995274 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1
INCHI=InChI=1S/C23H32N2O6/c26-23(7-12-27-13-8-23)16-25-9-4-17(5-10-25)14-29-22-21-19(30-18-6-11-28-15-18)2-1-3-20(21)31-24-22/h1-3,17-18,26H,4-16H2
INCHIAUX=WLLOFQROROXOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218454
SCANS=6971
24.961166	61.193233
33.277187	66.267105
34.909752	86.956276
39.022766	234.454422
41.03841	853.727905
42.033825	258.326263
43.01775	856.639954
43.054352	256.25885
44.049442	375.710938
54.046074	61.079514
55.017647	484.731079
55.054001	360.355286
56.049065	439.679962
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58.06543	334.805908
63.07922	30.904758
65.037605	128.760208
67.053963	3936.088379
67.696243	35.225166
68.049431	331.021118
68.965889	67.816864
69.033058	842.861267
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71.084465	63.417549
72.044441	419.678223
73.027412	291.993866
77.037918	269.49942
79.053719	1291.615479
80.049522	196.345215
81.069283	664.362854
82.064911	2378.956543
82.072227	198.97403
83.04847	306.192078
83.08522	212.4151
84.080292	301.223572
87.043869	4542.516602
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91.053543	109.304695
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93.070023	166.105194
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100.112564	115.770454
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119.086517	66.129578
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433.233673	4468.742188
433.260376	158.572327
433.344879	54.089809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218455
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
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INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218455
SCANS=6972
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225.099014	130.535049
259.066711	28.448364
432.153809	75.383476
463.194031	561.648987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218456
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218456
SCANS=6973
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203.11795	3944.356445
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237.095093	41.086418
259.144318	829.048279
319.17688	752.891663
382.184021	14.22254
410.16922	71.59536
423.198547	150.785614
441.213165	2936.162598
442.209076	269.571014
443.251343	28.310526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218458
PEPMASS=468.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-593 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)c(C(=O)Nc2c(C)ccc(Oc3nn4cc(NC(=O)C5CC5)nc4cc3)c2)c1
INCHI=InChI=1S/C23H23N7O3/c1-13-4-7-16(11-17(13)24-23(32)18-10-14(2)27-29(18)3)33-21-9-8-20-25-19(12-30(20)28-21)26-22(31)15-5-6-15/h4,7-12,15H,5-6H2,1-3H3,(H,24,32)(H,26,31)
INCHIAUX=DZFZXPPHBWCXPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218458
SCANS=6975
43.017876	77.867424
468.171661	123.797112
479.569458	10.107724
825.657959	10.107724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218459
PEPMASS=457.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisolamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)
INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218459
SCANS=6976
25.180353	11.0
26.836576	11.0
40.981808	11.0
44.626785	11.0
45.898979	11.0
54.592438	11.0
60.842602	11.0
62.400974	11.0
65.805977	11.0
78.533142	11.0
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102.413231	11.0
102.438667	11.0
108.202057	11.0
113.058556	144.0
117.762459	11.0
127.07338	133.0
156.588531	11.0
169.086563	96.0
175.749588	11.0
177.139038	74.0
177.201752	11.0
189.595947	11.0
196.482559	11.0
213.956161	11.0
225.111343	85.0
259.953369	11.0
271.877319	11.0
295.70575	11.0
310.602753	11.0
319.894196	11.0
332.058685	101.0
332.069427	234.0
357.787262	11.0
358.042786	96.0
363.693665	20.0
370.966125	12.0
391.585266	11.0
406.62027	11.0
412.162384	11.0
417.742035	11.0
421.525604	11.0
437.329651	79.0
441.649536	11.0
443.77771	11.0
456.144257	11.0
456.254974	70.0
496.15094	11.0
530.636841	11.0
552.404175	11.0
572.803345	11.0
590.606689	20.0
590.652527	11.0
727.171265	11.0
751.976685	11.0
792.759033	11.0
834.381897	11.0
841.310181	11.0
876.381348	11.0
892.167114	11.0
901.838318	11.0
958.002258	11.0
997.028625	11.0
1001.815002	11.0
1019.129028	20.0
1029.74585	11.0
1102.097534	20.0
1108.216797	11.0
1125.790649	11.0
1211.466309	11.0
1215.493042	11.0
1218.868408	11.0
1245.995239	11.0
1251.32312	20.0
1252.256592	11.0
1257.352783	11.0
1295.281982	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218460
PEPMASS=435.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
INCHI=InChI=1S/C20H26N4O5S/c1-14-13-18(23-29-14)19(25)21-12-11-15-7-9-17(10-8-15)30(27,28)24-20(26)22-16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12H2,1H3,(H,21,25)(H2,22,24,26)
INCHIAUX=GZKDXUIWCNCNBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218460
SCANS=6977
55.053696	88.587257
77.037796	307.427643
83.086441	142.601807
84.043625	40.163208
102.044731	56.62244
103.053566	2731.977539
103.068359	20.251921
107.047874	58.134033
109.039665	70.571648
110.023392	214.315216
116.077774	20.238605
117.070381	63.154663
118.064484	87.066933
119.050774	45.357067
120.07972	79.924416
121.064819	316.025024
130.064819	632.38501
131.060181	992.971436
131.06926	29.63961
132.053818	34.003323
139.049423	27.514736
140.023453	21.410425
144.08168	31.262859
146.063309	19.75312
155.016388	38.561192
162.056183	31.436159
166.968277	10.347959
167.016495	2219.196045
168.015396	61.879429
171.052856	29.495476
172.076416	226.35083
174.067108	60.417404
184.042465	187.213654
185.027359	59.163502
200.072128	57.5158
209.046661	21.465923
210.020828	264.555542
227.051331	31.192501
245.090591	112.963684
245.095703	30.103685
251.04895	106.323112
275.047913	83.265709
293.059326	453.637238
310.085358	22.316275
310.089142	39.761814
311.069336	35.57272
319.188263	10.875273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218461
PEPMASS=460.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cerivastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(O)CC(=O)O)c(C(C)C)nc1C(C)C
INCHI=InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)
INCHIAUX=SEERZIQQUAZTOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218461
SCANS=6978
45.033546	22.344875
71.012054	109.12645
73.063927	72.911896
170.09584	77.304283
264.116791	125.031357
270.165649	42.253296
280.149109	318.154816
282.131378	103.3452
282.164948	167.218445
283.171021	77.062309
286.159973	170.66658
287.167206	91.204277
296.178131	106.166443
299.170166	49.416584
300.177063	94.21698
311.165833	102.468918
312.177826	312.038147
313.177368	66.461372
314.154968	1223.269165
314.189819	140.395325
314.196045	118.713516
324.17453	363.988586
326.156891	71.501274
326.191956	425.51886
340.207947	506.897522
340.220215	21.455082
342.190277	185.388046
350.191803	145.594009
354.218262	46.23724
354.229034	48.005009
356.201355	8739.25
356.225433	94.648666
357.949585	28.574343
372.233826	378.953979
382.214966	71.351105
398.247223	431.585236
400.227325	8740.546875
400.256134	121.656891
414.209259	56.545841
428.223206	394.318146
430.234619	52.16927
442.242218	194.191299
459.88443	34.774971
460.24942	44824.273438
460.274994	670.043518
460.279144	43.872337
460.881622	14.214567
461.05481	34.413818
461.459106	12.963651
461.682312	42.611156
461.763	19.87689
462.144745	35.751835
462.351105	23.235947
463.580841	26.294868
464.268799	18.318729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218462
PEPMASS=364.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cnccc1
INCHI=InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
INCHIAUX=XXRVYAFBUDSLJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218462
SCANS=6979
32.994598	67.0
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55.017719	850.695312
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125.026154	34.0
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133.064651	92.0
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139.004517	187.0
141.003464	237.088715
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150.054596	4937.640137
150.066223	39.0
150.682343	21.0
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154.096588	46.0
168.065948	362.0
169.041504	1739.568237
170.52739	27.0
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171.649063	23.0
192.10199	120.0
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235.309982	94.0
236.079163	109.0
236.091934	372.0
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238.103317	117.0
241.061691	760.0
247.132523	114.0
301.055695	102.0
309.12915	48.0
365.105774	63.0
365.186798	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218463
PEPMASS=589.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK 888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CC(O)CN1C(=O)c1cn(C)c2ccccc12
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INCHIAUX=BFNKQTIJVFGCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218463
SCANS=6980
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51.022488	61.457458
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171.063507	43.485889
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243.112976	3082.696777
248.107361	574.772949
271.107574	14180.121094
329.168671	81.506828
591.410217	197.550262
609.364685	29.527353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218464
PEPMASS=372.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitroketoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCCO[N+](=O)[O-])c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C20H21NO6/c1-15(20(23)26-12-5-6-13-27-21(24)25)17-10-7-11-18(14-17)19(22)16-8-3-2-4-9-16/h2-4,7-11,14-15H,5-6,12-13H2,1H3
INCHIAUX=DRBPAHMAGAOWNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218464
SCANS=6981
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221.090469	26.0
221.106812	72.0
222.040878	389.0
222.095795	85.0
224.082733	69.0
224.118988	1476.0
225.096466	194.0
235.073929	98.0
235.110046	74.0
236.082016	1540.489624
236.120178	79.0
237.088943	76.0
237.124817	218.192978
237.134171	140.807022
239.105286	135.0
250.099762	158.0
251.141083	98.0
253.128708	110.0
254.079025	447.983215
254.095276	151.0
255.102356	1011.0
255.111633	84.0
257.805389	48.0
268.145508	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218465
PEPMASS=440.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiplaxtinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(=O)c1cn(Cc2ccccc2)c2c1cc(-c1ccc(OC(F)(F)F)cc1)cc2
INCHI=InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
INCHIAUX=ODXQFEWQSHNQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218465
SCANS=6982
55.054111	61.397373
89.060478	40.575729
91.053703	5580.953125
91.060356	87.149651
95.083359	56.500835
109.103203	46.892101
121.098473	31.728668
123.079185	51.546173
394.104095	829.599915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218466
PEPMASS=314.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2
INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218466
SCANS=6983
42.034225	190.528763
43.042046	543.05896
55.054203	819.754211
56.0495	982.391724
66.033607	207.996292
67.054077	46.302929
69.070068	470.470703
70.065384	4129.32373
70.082642	20.629456
78.011635	96.974693
80.049927	48.822216
82.063957	65.576408
83.072586	1089.531494
84.080833	34968.214844
84.091164	198.034088
84.909004	80.8396
85.077545	44.100719
85.088799	13448.132812
85.534485	16.458031
86.09716	204.012497
92.036209	32.140636
96.080666	864.121704
98.09642	11175.207031
98.106209	238.102051
104.036842	114.846985
104.049377	79.356186
111.103447	222.98024
118.052704	137.240448
121.040222	1195.803223
122.096222	132.485413
124.112251	1220.758911
124.121277	145.96138
126.090569	91.280876
127.099747	382.384247
135.057495	130.297272
137.033966	179.271866
142.122681	6236.528809
146.048264	62.527534
146.07341	241.836121
152.013229	94.366829
158.11792	365.992401
163.049896	230.919128
163.056152	97.915474
213.126328	121.718559
229.03746	676.366943
230.136032	73.481659
296.11676	313.702698
312.10791	189.876129
314.125793	1985.261475
315.135193	83.839165
316.123291	268.321106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218467
PEPMASS=499.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7268 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1
INCHI=InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3
INCHIAUX=ZJKUETLEJYCOBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218467
SCANS=6984
44.979179	60.492481
74.059738	259.733215
98.005844	6138.092773
98.014763	187.420624
98.681282	58.016514
99.002007	48.933941
124.0215	141.452469
126.036339	320.876343
127.032478	1595.949707
142.063034	221.07962
153.047516	1459.00708
155.06398	1824.32373
179.061859	95.759262
179.068161	61.093582
196.118011	10.601101
258.126526	78.077065
270.122711	151.572098
283.131561	79.606606
284.106384	124.463478
298.12381	895.443298
298.142792	61.218716
310.123138	129.880371
325.134491	89.163666
359.177094	661.14801
373.191498	3064.240967
385.191101	514.511963
499.21579	1185.375122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218468
PEPMASS=302.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTAQUINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NCCCCCNC(C)C)c2ncccc2c1
INCHI=InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3
INCHIAUX=VKXQZROIIKPELG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218468
SCANS=6985
39.0228	48.855877
41.040665	57.740784
69.070457	206.092911
72.080956	92.180298
86.096466	1120.829834
86.108452	66.405869
117.056763	59.705864
128.144562	595.47937
132.070786	64.647552
143.060974	58.09631
144.067749	136.154175
145.076584	278.342987
159.068008	115.547112
160.063309	132.945099
160.078476	45.738537
172.060623	71.662567
174.080063	129.438065
175.08638	284.680511
187.08577	227.357483
199.086182	57.430347
213.105392	65.204224
241.133499	708.949524
241.144241	57.051395
243.149231	1172.675415
243.171631	20.268929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218469
PEPMASS=422.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prazobind [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1
INCHI=InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)
INCHIAUX=MXXRJJCMLRPJOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218469
SCANS=6986
51.022461	287.595734
53.038334	72.300461
68.048592	33.156151
70.065216	184.875381
77.038574	10451.34082
77.049454	71.599083
78.052193	48.095745
95.049614	740.311035
104.865105	100.881317
105.001328	44.248714
105.016151	110.966904
105.025757	15.788275
105.033401	40150.78125
105.045197	693.392578
105.330872	25.343933
105.530281	38.529079
105.791428	13.100487
105.823296	25.027508
106.029518	78.356255
106.540604	15.137963
144.080948	51.425835
148.075241	1448.604492
174.090958	552.846802
186.088043	20.99869
202.085678	52.72134
203.092438	110.868889
220.097336	191.980148
221.104843	315.316406
231.085251	183.691925
245.102081	113.860901
247.11882	3025.286865
271.117249	61.665882
288.145538	2541.072998
288.159088	141.976486
288.170441	87.057281
325.133118	50.933945
351.146515	336.33725
360.145203	38.659786
376.175629	422.615906
378.146515	36.132832
378.159637	112.635086
379.161865	257.584625
393.923462	58.890873
394.020294	10.831304
394.187958	40230.90625
394.211029	437.015808
395.236237	31.355587
395.520203	30.50563
395.543152	55.01923
395.693024	23.722189
395.803497	14.215585
396.093445	14.338141
396.200867	47.341724
396.580872	11.425304
396.653412	15.02224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218470
PEPMASS=393.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metaclazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN=C(c2ccccc2Cl)c2c(ccc(Br)c2)N1C
INCHI=InChI=1S/C18H18BrClN2O/c1-22-13(11-23-2)10-21-18(14-5-3-4-6-16(14)20)15-9-12(19)7-8-17(15)22/h3-9,13H,10-11H2,1-2H3
INCHIAUX=WABYCCJHARSRBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218470
SCANS=6987
45.03426	855.011353
56.049313	177.920364
59.049088	54.883774
74.060555	74.977188
86.059219	146.959885
103.054504	52.967472
117.057831	224.715881
125.015053	690.866272
130.064514	63.459042
142.064209	51.314476
144.067871	73.689667
144.080521	228.232574
168.965881	46.982372
181.957077	52.864334
197.989914	124.361008
201.101456	71.959435
206.094299	48.562748
207.974701	152.297745
212.040604	78.602287
217.087326	92.950455
221.990311	225.615326
225.003662	54.277596
227.047928	262.073273
234.985016	96.613495
235.994476	725.246765
237.003815	181.229736
241.064804	952.142822
241.088272	60.118752
253.06665	246.018951
254.074585	280.515167
265.066376	49.495029
268.020813	183.96521
269.084625	35.583271
270.020477	97.16201
274.001984	62.986057
285.087677	414.324188
285.09256	620.209717
296.006866	152.285416
297.013947	170.917114
305.967682	384.215546
305.977722	45.231857
307.980865	108.717072
309.010345	90.784935
309.981262	61.68726
314.119141	67.777306
317.969574	61.575367
319.979492	160.007004
319.989777	134.019089
321.981354	192.348633
331.983093	716.786133
332.980103	68.262634
333.981232	314.513092
333.999969	56.438023
335.993866	91.119072
346.993622	87.307709
348.003662	397.677185
348.993561	139.659683
350.003967	89.300407
361.009918	475.71109
363.005951	237.673141
393.036774	2095.435547
395.032959	1028.529907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218471
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imipraminoxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=QZIQORUGXBPDSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218471
SCANS=6988
41.040047	147.43692
42.034214	1115.720581
44.049694	1248.396118
55.056679	50.112938
56.049694	616.217163
58.065407	7712.477539
58.07357	147.258713
59.854523	14.232492
60.044998	174.995514
70.065117	2016.773315
72.080864	10380.820312
72.089005	202.33815
72.769852	10.886576
77.039276	74.308525
79.055283	66.576431
84.080887	7061.54248
84.089844	48.49926
84.67366	18.549936
86.095863	109.339043
91.054153	785.983521
102.091522	14592.555664
102.100548	151.832535
102.109276	24.926058
102.905998	21.507854
103.05468	144.287384
105.070244	200.731506
105.077667	54.304447
106.065453	280.596863
115.054214	56.930283
117.056664	134.414032
118.065697	324.022888
129.069061	62.005772
130.064682	475.460724
130.069611	54.21521
130.075638	111.207428
132.080688	88.45369
142.064453	44.901539
158.095795	96.180267
165.068756	109.067078
178.079102	46.637321
180.080017	622.546875
192.081375	238.374283
193.088791	4804.103027
194.087753	37.17823
195.103699	3241.69458
195.118744	98.143387
206.0952	162.791367
208.111359	7188.65918
208.122879	80.513725
208.131409	56.588058
208.958481	12.314051
209.107422	32.91597
218.099106	43.144192
219.107407	67.545456
220.112534	230.742218
234.125809	748.361816
234.132385	77.948944
236.14357	1200.177734
236.151855	47.653706
236.160522	46.841263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218472
PEPMASS=383.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dextofisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21
INCHI=InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
INCHIAUX=RUJBDQSFYCKFAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218472
SCANS=6989
327.143799	82.687119
339.135468	281.036804
384.20163	81.515335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218473
PEPMASS=439.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)
INCHIAUX=JSDRRTOADPPCHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218473
SCANS=6990
44.049812	556.250183
45.033588	359.970703
56.049549	1442.097412
56.054417	79.407692
58.064781	43.52137
73.064766	359.748169
73.072075	20.793375
74.023346	10.212467
79.940857	10.77823
91.054413	4039.420166
91.063141	135.498993
102.054794	762.537964
105.070076	176.34169
115.053825	93.430443
117.057999	46.393623
117.069824	4986.02832
117.086105	45.533298
130.066208	55.901604
130.086304	1722.069702
132.080643	327.679321
134.096161	1110.422241
144.07933	36.256378
160.112152	1936.492065
160.120789	51.600529
162.12886	92.198067
176.071136	34.700478
178.084793	96.150482
192.612747	21.069998
206.116837	136.201416
206.151398	36.71714
234.148438	4331.756836
235.63353	11.329861
365.184845	125.609871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218474
PEPMASS=438.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL41876 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CYPTUCSRAKRHJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218474
SCANS=6991
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140.1185	11213.878906
140.127243	161.244186
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147.077087	102.263031
156.113342	1439.12561
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202.121796	41.697384
220.133514	330.445068
232.143692	423.116913
233.152054	1049.270874
246.127625	38.502377
246.160355	76.042015
262.155334	202.877548
263.151184	19.464529
263.16272	9864.645508
263.179321	67.237976
264.17981	34.947914
264.237427	30.604671
374.156128	59.534683
376.160858	32.999153
396.101715	498.540771
438.125549	10728.345703
438.151062	155.465378
439.178772	63.649651
439.849884	20.069836
440.103455	40.59203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218475
PEPMASS=371.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thioridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218475
SCANS=6992
41.039387	57.891121
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44.049801	661.5448
55.054466	1233.671875
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58.065372	4601.070801
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67.05407	34.258904
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69.069084	100.099785
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81.069061	93.806503
82.066109	29.134573
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83.084969	163.014526
84.080353	719.706238
95.085976	150.708115
96.081375	210.105743
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98.062767	12.978087
98.080734	80.754532
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98.102562	70.140312
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98.264526	12.501914
98.382881	43.041458
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99.093452	88.461632
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110.093285	62.643291
124.112679	47.158009
126.067177	17.923597
126.105484	34.153507
126.12764	20801.123047
126.136925	52.967266
126.153114	46.112827
126.908264	15.22851
126.990417	18.78455
127.036613	12.182004
127.060814	19.381397
127.146492	25.278122
127.346588	16.411476
127.446991	14.228176
167.072464	39.720909
177.055496	34.926552
179.072937	248.454697
198.034103	52.332478
210.037521	40.381172
211.044174	195.945023
212.050232	116.234756
225.062057	72.534302
226.068466	489.268402
243.01001	20.705641
243.015762	60.598244
244.022522	47.787399
245.032303	179.214783
246.039581	40.423336
258.040466	2248.947021
259.036072	128.533493
259.352844	11.351495
260.032532	46.727688
293.123047	58.073994
324.16748	236.34729
356.137451	60.59269
371.160736	2013.453857
373.157104	104.104485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218476
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2
INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218476
SCANS=6993
33.272083	31.561272
41.039036	760.137512
42.034145	490.068359
43.054646	50.921707
44.049721	1908.260376
53.038567	74.658173
55.054417	6183.605469
56.04953	22717.8125
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66.332733	58.145447
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71.061836	207.191269
73.083954	82.187874
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84.08078	2292.672607
91.054245	8436.916016
96.081116	3493.699951
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98.108696	1987.601685
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109.065735	97.86441
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128.062286	696.460022
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219.07663	27.697163
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230.090485	85.834663
255.102158	991.790955
267.137817	3041.756348
294.185272	165.933746
326.173981	1127.351929
387.195526	227.844894
458.269958	32934.25
458.294983	135.354507
459.242859	76.113205
459.733704	40.15823
460.916718	41.837467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218477
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3
INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218477
SCANS=6994
65.038834	63.102955
79.053818	92.766769
85.010399	475.06778
91.054306	180.530853
93.035645	60.1506
117.067696	61.819748
118.071701	100.01265
120.058014	183.885864
129.068878	40.49725
130.040588	140.611526
136.051682	302.474243
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143.051178	135.492905
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148.051239	494.598511
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204.076981	976.042664
219.101654	2760.56543
221.05513	53.824413
253.086975	49.043304
356.161407	186.700974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218478
PEPMASS=287.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-923 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21
INCHI=InChI=1S/C17H22N2O2/c1-3-18-12(2)10-19-9-8-13-14-6-4-5-7-16(14)21-17(20)15(13)11-19/h4-7,12,18H,3,8-11H2,1-2H3
INCHIAUX=MJRICTKAEYTJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218478
SCANS=6995
38.01545	166.975235
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39.023354	1277.796631
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41.026691	72.36792
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84.081146	219.851349
86.096222	28881.980469
86.103378	225.232452
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107.050903	94.775154
115.055573	828.086304
117.069862	461.426422
127.054611	496.922485
131.04718	84.604256
133.067688	79.625885
141.070129	414.419739
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153.069962	88.025543
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173.059433	2992.400635
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185.059341	520.912415
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242.117691	12472.331055
242.132965	63.06004
243.001114	24.673018
243.438675	50.540302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218479
PEPMASS=440.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NVP-AEW541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AECDBHGVIIRMOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218479
SCANS=6996
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291.099091	30.452297
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292.13205	7835.323242
292.247314	16.90242
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317.141052	164.196198
342.14798	139.933365
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383.186707	18846.542969
383.206543	129.090607
383.220703	19.827177
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414.22049	62.021935
438.233032	38.036724
439.230835	28.395565
440.244904	2458.077881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218480
PEPMASS=496.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBI-42902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3
INCHIAUX=CJUWBZDJMYYRDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218480
SCANS=6997
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291.100006	46.077099
294.129059	64.727699
304.095825	431.508636
306.102844	54.318439
309.112213	114.081451
310.120331	178.133057
311.126984	27.183386
321.101532	14.943685
321.108887	53.777821
332.090759	186.197693
334.104675	547.528748
335.10318	69.246605
344.088837	48.92514
352.119446	211.958038
360.085205	137.351593
365.128235	135.893219
377.111664	245.667221
408.159149	150.597488
419.138245	14.838438
436.15387	271.736237
461.14447	32.109612
461.152161	45.805454
462.153198	17.763908
465.132141	27.199392
479.137665	85.060173
479.157837	18448.957031
479.183868	92.349152
480.19104	103.844467
480.457733	13.932392
480.791718	12.263968
481.155884	63.147743
481.168762	359.498566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218481
PEPMASS=450.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218481
SCANS=6998
60.044426	464.179016
67.054489	165.194077
80.012489	55.874882
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179.048538	41.455807
195.040237	70.65094
196.023926	93.807922
245.092545	34.378578
261.088287	127.330544
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289.098175	107.459137
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290.091675	46.078152
291.089905	20.140711
307.091156	1027.488037
307.097198	16.190632
407.121246	380.067047
409.111664	37.155624
430.117645	30.436686
432.117767	168.811905
432.144379	49.268494
450.126373	2128.993408
451.136444	84.794701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218482
PEPMASS=472.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O
INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218482
SCANS=6999
283.064209	86.644867
283.071594	69.664703
311.053772	38.320137
311.063873	1325.340576
311.079865	27.453394
312.059265	65.142921
472.110748	1209.411377
473.098694	30.918697
473.128845	46.663555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218483
PEPMASS=369.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
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INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218483
SCANS=7000
42.034481	250.720856
54.034027	123.523346
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55.05415	412.631287
56.049515	395.121185
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65.038704	59.482773
67.042	684.727478
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91.054085	165.078964
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186.078796	177.718613
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189.139267	351.135376
190.13324	447.000397
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198.101761	57.316914
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204.137405	435.86026
204.149414	2665.042236
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282.160065	119.062859
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309.169739	62.708023
323.186737	33597.640625
323.203491	200.271545
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324.221527	51.4048
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340.183563	112.713188
341.189362	134.644318
341.198853	218.510605
369.228943	5842.816895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218484
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LRJOMUJRLNCICJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218484
SCANS=7001
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307.177185	22.870461
349.183624	76.475204
385.203705	22.489338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218485
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=desoximetasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWVSBHGCDBMOOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218485
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297.14563	18.527027
303.173981	77.279167
321.181366	23.409327
339.196381	407.447693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218487
PEPMASS=389.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218487
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233.074951	1365.490845
343.184418	12573.723633
343.207336	117.00721
343.237335	22.076036
344.603455	25.857239
345.182892	334.306427
371.178986	1761.698608
371.193115	18.698933
373.168579	38.71257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218488
PEPMASS=382.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pretomanid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1
INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2
INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218488
SCANS=7005
107.966805	21.348623
175.03624	45.578152
382.062775	118.737679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218489
PEPMASS=360.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pretomanid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1
INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2
INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218489
SCANS=7006
22.158661	11.0
42.667061	11.0
44.014286	114.0
49.997208	116.0
53.014313	107.0
56.012794	95.0
57.123165	69.0
58.964638	81.0
68.995026	3559.210693
69.023186	23.0
71.024773	103.0
83.029984	525.0
84.960243	162.0
97.039963	125.0
104.066223	134.0
108.926697	137.0
109.044868	4824.0
109.065666	128.0
110.05024	109.0
112.013542	55.0
113.003098	99.0
115.054283	2300.723389
115.062637	106.0
115.07106	105.0
116.965752	30.0
117.072792	110.0
117.122078	58.0
127.05162	112.0
132.99884	29.0
133.045013	196.0
133.067688	81.0
134.980469	121.0
135.059143	585.0
143.059906	192.0
174.789749	46.0
174.856201	17.0
175.036102	12033.829102
175.053558	108.0
175.122131	81.0
175.165787	60.0
175.779526	11.0
175.86908	38.0
175.879486	33.0
176.158707	13.0
176.546646	23.0
176.901596	33.0
179.034531	11.0
179.509781	11.0
189.049957	21.0
189.082352	11.0
201.053085	1223.0
201.789078	14.0
202.052429	87.0
213.050812	421.0
238.472549	11.0
267.049225	70.0
326.859772	11.0
372.074982	11.0
423.288818	11.0
632.809204	11.0
925.682251	11.0
1093.431274	11.0
1122.30835	11.0
1230.073486	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218490
PEPMASS=404.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=756813-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218490
SCANS=7007
80.012978	89.312157
97.040588	151.53949
108.984505	165.908264
116.04937	336.681641
117.045601	87.374794
118.02951	108.809166
126.993828	196.545151
131.060577	373.958649
132.624176	12.465263
135.05423	89.163818
142.051559	76.482323
143.059601	307.18811
144.056442	39.357895
144.960495	805.663452
146.95845	233.566467
157.065033	42.213497
158.070328	183.996262
158.079773	76.397369
159.060043	110.360168
168.054672	145.156189
171.054276	118.255463
172.955215	7704.803711
172.965454	1054.471436
172.971741	65.380745
174.952484	2260.467285
186.065033	101.100273
214.060959	5619.368164
240.039291	153.849976
386.009491	448.3909
388.007324	314.689209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218491
PEPMASS=521.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)
INCHIAUX=XEAOPVUAMONVLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218491
SCANS=7008
106.047226	165.703308
110.999687	294.064026
122.041725	85.747223
126.053146	980.582886
134.040115	186.609879
139.006943	250.549026
149.051849	126.707336
150.034775	7565.245605
150.04567	171.518784
174.963318	30.500483
177.045731	30555.248047
177.852371	52.191994
178.061203	63.547234
178.070847	58.831028
178.974442	30.997871
302.091095	130.586945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218492
PEPMASS=525.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)
INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218492
SCANS=7009
37.007336	118.666832
39.021915	116.855576
39.02388	289.627808
41.038979	1386.88623
46.995056	376.86496
57.033913	2776.502441
59.049721	358.371277
62.990158	1143.96582
65.005623	4152.688477
78.984779	929.26886
81.000343	78.994301
85.010139	438.583893
93.002052	74.156166
121.031593	42096.410156
121.044937	388.693909
121.690468	29.760412
123.027359	1563.888306
145.063919	227.15863
147.04364	411.755493
167.086136	125.672997
193.048889	174.46257
195.081619	115.621902
207.066376	358.722687
209.096634	164.215149
210.103668	935.195374
223.112701	126.447006
251.14444	233.816727
331.136017	25916.59375
331.158386	72.589775
332.036652	12.718192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218493
PEPMASS=547.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)
INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218493
SCANS=7010
215.029007	80.644363
354.125763	588.328796
547.176086	8078.246094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218494
PEPMASS=528.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oteseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2
INCHIAUX=IDUYJRXRDSPPRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218494
SCANS=7011
119.03051	224.776108
127.035545	668.118225
129.053131	71.176758
139.03476	801.796204
140.052368	83.342316
141.01387	468.252075
141.056931	305.132965
147.035019	164.145218
154.044983	629.951355
158.060471	32.735657
169.052032	551.832886
197.051147	260.961151
201.056137	67.410332
202.067932	261.099152
252.06311	1906.582764
270.073364	384.740356
279.079285	195.497818
280.058594	251.499908
285.07785	1425.4823
286.089203	60.753502
293.089417	55.508507
302.057404	207.022644
306.096771	797.541321
306.107819	30.800709
307.081665	162.891922
329.084686	31.615845
334.091797	2832.871582
334.11676	57.662361
348.10434	67.936531
349.099335	41.088219
352.084961	188.951721
354.090912	24.092684
354.099426	597.467102
361.072968	46.758854
380.087006	64.095345
390.054413	17.702814
390.091248	5168.234375
396.083801	126.068802
397.096039	133.046646
410.096649	273.213837
417.102722	15449.773438
417.123596	238.996643
417.128754	41.74295
418.134491	11.812646
418.519989	18.522884
419.094269	1236.313354
419.116302	72.374001
420.080231	295.862061
420.085358	290.435303
421.090118	1569.862305
426.092957	86.998032
428.086395	140.756012
432.111176	162.206436
434.120758	25.268847
435.089417	328.694489
437.108154	22487.816406
437.136108	76.073845
437.203278	23.400009
438.137482	14.216311
438.317261	19.012175
438.579346	10.456765
440.070648	33.926174
440.087891	2235.838623
441.082886	31.418705
443.080627	306.695007
445.096344	2485.437988
457.115479	654.67395
458.097382	378.351746
461.111725	70.317665
462.032867	37.893635
462.104828	52.343441
463.086914	2176.505371
465.084076	29.814718
465.103821	13265.201172
465.13385	157.161636
465.212158	15.236579
466.092041	23.511127
466.14624	71.011551
485.108307	323.425018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218495
PEPMASS=488.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp-35949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218495
SCANS=7012
43.018368	3962.416748
43.029087	1787.240112
104.047546	293.019531
104.060783	28.478252
105.070595	346.100494
109.065269	99.203888
111.043365	749.893677
113.014915	115.794601
117.057289	305.197937
119.047737	54.919048
123.044182	5230.225586
129.068878	106.685158
131.051117	95.943016
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133.052673	299.871521
134.070831	167.878571
135.044418	307.78714
136.039047	52.875553
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140.026489	107.92952
146.057968	193.806442
147.043335	534.826111
149.058975	443.928101
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153.054764	294.961029
153.092392	488.280701
154.005493	324.949951
160.075119	246.479767
161.058777	243.443817
161.07074	102.712143
163.076035	372.686676
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165.055038	1033.466431
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166.006287	142.302856
168.021042	368.918915
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170.017899	92.575714
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175.073914	545.217468
175.09845	95.094444
177.090561	1194.85022
179.069077	308.211426
181.017685	209.329025
181.029221	159.344147
182.000748	618.519775
184.01712	162.05246
188.066696	256.700165
189.07811	2785.746094
189.090271	386.584473
191.106018	153.205399
193.086563	525.950562
193.122238	4512.971191
195.101151	3126.133301
196.015686	2324.723145
196.05278	265.944519
203.069504	93.109444
203.09317	537.520264
207.101242	1051.604248
209.025665	76.752617
209.033173	84.163414
222.031342	667.449829
224.025146	300.343323
224.047928	3119.868896
226.043518	790.872864
228.03392	151.26088
231.099838	1469.894043
235.134384	502.406372
237.053879	777.590942
238.037262	740.671204
266.069061	460.551758
376.130463	164.948624
418.143036	2902.837646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218496
PEPMASS=510.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp-35949 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218496
SCANS=7013
81.069618	81.0
93.063538	96.0
118.063919	75.0
171.043396	89.0
184.036926	130.0
199.071945	93.0
214.094742	57.0
217.998016	216.75676
233.982666	12.0
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312.216675	11.0
326.394257	11.0
414.142426	81.0
417.161957	70.0
441.122253	89.0
453.13092	84.0
482.144806	190.0
482.159882	101.0
484.144928	53.0
510.147827	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218497
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palovarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2
INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)
INCHIAUX=YTFHCXIPDIHOIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218497
SCANS=7014
39.023453	582.161255
39.713337	31.786146
41.039345	2527.930176
43.054375	240.98735
55.054539	5489.247559
55.059978	154.444382
57.069611	674.452454
69.07	29225.066406
69.080139	221.720169
69.310555	32.17189
77.038231	241.303085
79.05365	258.674927
83.085213	1187.763672
91.054543	3872.842773
91.0653	44.019974
93.069138	130.343781
103.05423	1031.471191
105.069641	1257.167114
107.049278	1549.580078
111.116783	10078.71582
111.985794	31.850101
115.054474	2328.488037
117.069588	635.246033
127.054848	256.515656
128.061874	506.124603
129.069611	1120.983276
131.049179	276.72052
131.085175	779.348572
135.044022	3714.825928
141.069824	951.551025
143.085983	1402.168335
143.098541	106.107933
147.042374	584.959045
149.059341	849.837402
154.075012	98.515671
155.05899	80.221184
155.085403	950.103088
159.044022	230.347076
163.073578	111.535645
165.069855	120.956017
166.073654	83.786148
167.083755	111.471687
169.100525	1048.449097
178.077682	890.335938
185.134369	90.564964
190.077606	584.144958
191.085526	838.860046
193.100113	525.51593
203.083755	486.556366
204.092712	1203.766235
205.100372	2819.649658
209.059036	104.835442
216.093231	99.149902
217.099258	147.727509
219.077713	184.115265
219.115524	596.043335
231.116684	56.435036
232.123306	186.417084
235.074844	1552.765137
237.091766	1853.938232
247.147736	418.340485
249.090836	9051.505859
250.112427	162.98735
263.106171	7611.870605
263.125793	18.542973
276.113342	214.617554
277.121735	21062.558594
277.140778	185.780838
291.137451	13917.325195
303.211914	461.424408
317.15387	620.702942
332.176422	3904.561279
347.200623	18409.605469
347.217865	257.139313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218498
PEPMASS=440.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arvanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCc1cc(OC)c(O)cc1
INCHI=InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)
INCHIAUX=QVLMCRFQGHWOPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218498
SCANS=7015
22.493349	116.0
41.038826	215.0
45.03397	297.0
47.214066	11.0
55.016949	158.0
56.058647	107.0
57.069763	149.0
57.526283	25.0
57.745678	21.0
60.772858	43.0
66.045731	87.0
67.054092	526.0
71.086761	185.0
72.04229	95.0
72.398659	11.0
77.038414	133.0
79.054649	361.0
79.7556	22.0
81.07019	772.0
82.065384	60.0
83.085831	120.0
84.07946	96.0
89.060585	122.0
91.054489	763.0
93.067741	368.0
94.040962	531.0
94.450485	15.0
95.085617	166.0
97.06424	156.0
103.054504	92.0
105.03299	104.0
107.049782	104.0
107.085533	95.0
109.06443	94.0
117.069397	48.0
117.6036	12.0
119.086197	479.0
121.102104	114.0
122.035858	2548.0
122.052841	99.0
122.78791	54.0
123.096146	29.0
125.634033	33.0
129.068878	70.0
130.078979	112.0
133.087616	109.0
133.100296	73.0
135.117355	113.0
136.886673	80.0
137.059509	19108.253906
137.069275	533.772705
137.07785	131.0
137.63559	58.0
137.690872	43.0
138.137222	45.0
138.793304	37.0
138.99321	15.0
145.100769	103.0
155.083817	74.0
159.11731	136.0
161.096649	101.0
167.874405	11.0
169.101685	103.0
171.11734	86.0
177.164902	87.0
185.131577	89.0
187.491882	11.0
214.163681	51.0
246.225479	114.0
247.036972	11.0
253.546921	11.0
383.224182	104.0
422.303833	111.0
440.314453	83.0
1271.935303	11.0
1280.58728	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218499
PEPMASS=314.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
INCHI=InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2
INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218499
SCANS=7016
28.027704	50.247528
42.033585	612.736572
44.049206	1760.047852
53.002819	107.60553
55.041542	320.376678
55.053867	874.322083
56.048798	2029.389404
57.057404	1052.845947
57.068111	63.65152
66.033867	248.027847
67.054161	290.871918
68.048424	267.238739
69.069321	410.330902
70.064354	5554.98877
77.025879	119.513741
78.994812	100.743126
83.072784	1285.982422
84.037994	60.724808
84.052574	102.027481
84.0569	84.770798
84.074814	187.745193
84.080124	60702.128906
84.091339	721.229187
84.346039	102.816597
84.351807	59.954197
84.543953	11.871565
84.966881	41.128437
84.978653	35.862404
85.144142	19.981678
85.739189	34.08263
85.984322	42.816601
86.527771	29.669659
94.030991	182.761261
95.036377	110.596375
96.079285	1207.4552
98.095901	20355.244141
98.290802	38.449615
100.0439	17.990839
104.035545	323.770966
111.103325	228.972153
118.051247	345.083191
121.039467	1853.731689
124.111862	1926.170532
126.12542	277.312012
127.099091	579.055542
128.106155	1300.627808
135.054977	244.220596
137.031387	161.293335
142.122467	10445.540039
146.072021	468.727051
158.117966	846.138489
163.050308	553.257812
183.031799	79.211067
213.12706	270.990662
214.129318	89.385307
229.037552	957.689087
266.104614	61.091793
278.148895	137.17424
296.117218	702.463684
314.126556	2869.85376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218500
PEPMASS=499.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7268 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1
INCHI=InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3
INCHIAUX=ZJKUETLEJYCOBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218500
SCANS=7017
58.030476	121.767448
74.059357	186.130066
80.053802	103.726059
98.005325	4320.43457
124.021553	143.342133
126.036293	162.034698
127.031593	923.422058
153.048431	812.423523
155.063217	989.6427
257.118591	15.726055
258.126801	43.753246
272.142731	191.774155
284.106781	210.698868
298.123383	762.9375
310.123505	136.287338
331.142029	83.79464
357.160706	128.027191
359.171356	488.952637
373.191895	2003.903198
385.193817	238.154465
401.209259	104.986969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218501
PEPMASS=287.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-923 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21
INCHI=InChI=1S/C17H22N2O2/c1-3-18-12(2)10-19-9-8-13-14-6-4-5-7-16(14)21-17(20)15(13)11-19/h4-7,12,18H,3,8-11H2,1-2H3
INCHIAUX=MJRICTKAEYTJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218501
SCANS=7018
25.815138	59.671906
29.304029	62.994541
39.022804	1058.145874
41.03833	1909.108521
42.033257	3150.117432
43.055984	135.039307
44.049145	609.589844
56.048927	208.057129
58.014038	34.467621
58.064659	10454.076172
68.048233	158.334137
70.064445	7857.687988
70.078911	13.464665
72.080048	604.617981
78.00634	25.214176
86.095863	26734.240234
86.105972	280.437988
87.092552	130.703461
91.053185	255.505722
105.071281	63.625546
115.05262	635.603027
117.069641	231.744232
127.051888	465.616577
128.062454	639.378601
131.049103	128.644485
133.026917	115.855919
141.069275	617.252502
145.064514	1110.093994
153.07193	92.235321
154.079117	195.605438
159.079819	127.989113
160.047836	87.058632
171.080643	87.364021
173.059204	2727.672119
185.060455	323.386749
187.073425	167.936935
198.056915	114.94239
200.072113	499.221283
200.091171	29.02042
213.089737	1180.835327
214.085693	88.546371
214.124741	18.751923
227.096497	79.860626
242.117828	9914.158203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218502
PEPMASS=422.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prazobind [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1
INCHI=InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)
INCHIAUX=MXXRJJCMLRPJOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218502
SCANS=7019
50.014606	79.353142
51.022091	504.627625
53.037987	105.967529
68.048439	124.324982
70.064201	94.240929
77.038048	13659.105469
77.046417	84.222809
77.048569	30.942591
95.048538	414.250641
104.048592	78.740227
105.020554	118.292076
105.033035	52397.792969
105.045135	682.178101
105.329422	33.274349
105.337448	85.105865
105.528557	30.345224
105.612564	22.212915
105.661789	18.807432
105.680908	26.3913
105.71106	20.497389
105.741638	19.827066
130.065521	132.451324
131.071365	40.664219
148.075394	2173.863525
174.089417	419.582428
221.104324	472.033661
232.093796	92.420387
233.102554	245.30365
245.102859	182.695969
246.110657	172.160217
247.119125	3464.301758
248.103745	74.413864
273.116425	41.947037
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360.143219	95.174042
376.176666	967.508606
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394.187805	54117.984375
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394.514008	49.355614
395.726135	13.889047
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395.84491	31.936131
396.344116	31.102875
396.439667	20.846621
396.91568	23.669514
397.816986	13.159234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218503
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imipraminoxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=QZIQORUGXBPDSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218503
SCANS=7020
39.022682	89.7006
41.037605	175.71106
42.03363	1180.567993
44.049305	783.596741
56.048782	510.314423
57.056702	1247.016235
58.06459	8404.279297
60.044514	408.526855
69.056915	108.277725
70.064316	1929.285645
70.07325	26.994352
72.080215	8851.210938
84.080223	7233.529785
85.092705	123.715187
91.053047	729.151306
100.749748	26.286428
102.070793	17.948675
102.090706	13692.323242
102.099243	128.133179
103.052399	115.388863
106.063751	231.047485
115.052734	194.924301
117.070023	74.093857
118.064156	190.336716
130.064194	489.515045
130.075745	99.322014
132.080246	107.627274
143.07251	251.120178
145.086716	135.871368
166.075226	27.373829
167.073532	202.181442
167.085419	61.061398
178.076645	46.408749
180.08223	293.186951
192.080963	197.230957
193.088577	4586.507812
194.084183	32.603313
195.104355	3007.093994
207.105911	201.338669
208.112183	7206.038574
208.131378	97.29567
208.94545	14.476212
220.111511	298.08609
234.127335	787.120361
236.143738	1723.97937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218504
PEPMASS=383.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dextofisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21
INCHI=InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
INCHIAUX=RUJBDQSFYCKFAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218504
SCANS=7021
70.064911	34.975117
95.048149	75.725655
105.067703	24.953991
107.048393	105.072472
115.040878	25.409439
117.0709	76.312889
121.063477	88.898453
122.037437	33.285408
123.043915	111.510696
128.058609	29.843729
130.065186	63.357323
131.035797	28.565624
131.04776	55.730698
132.041275	53.483364
132.045059	202.189941
132.05632	25.847849
133.052963	52.980556
135.044022	28.028074
136.051575	36.794922
138.062851	35.696445
143.073547	105.042702
143.085037	41.464581
145.065369	87.786758
146.058044	34.212002
147.078369	33.201462
148.074448	88.929985
149.047256	25.837645
149.095734	27.361837
151.074493	173.210938
158.058777	38.538784
158.07309	96.819801
159.080093	68.626404
160.037628	89.838089
160.075958	140.755066
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172.08551	29.650703
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188.081741	49.466267
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202.098969	150.67009
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323.139435	76.067253
323.158722	28.407047
323.164093	286.185486
325.14386	1857.751953
325.156219	29.224243
326.144775	200.658218
326.154327	133.187134
327.13855	33.842171
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334.143616	29.648853
336.15863	152.449448
337.129272	58.553001
337.152191	85.652061
338.161255	302.623413
338.166138	90.262329
339.126129	46.136425
339.134552	771.748901
339.146027	41.905987
339.161255	1060.944458
339.170685	372.059143
342.17038	4302.003418
342.184967	99.316269
342.192932	36.871964
344.168945	26.146759
350.13559	24.951998
351.135254	43.277489
351.146759	30.937695
351.171936	190.78009
352.155823	464.615906
353.150635	574.019104
354.163666	42.566246
354.182312	1089.827759
355.18924	63.647068
366.171326	211.072021
367.165802	2079.68042
367.186523	40.240734
369.178894	59.99889
383.196564	7706.896484
383.214111	114.686752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218505
PEPMASS=439.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)
INCHIAUX=JSDRRTOADPPCHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218505
SCANS=7022
42.033669	24.59864
44.049026	266.734192
45.033035	305.677734
56.04911	1247.90332
56.055317	35.79834
65.037872	33.820564
73.063828	287.601593
80.48613	14.390556
91.05349	3398.316162
91.065674	63.362038
102.054359	711.972229
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117.046669	31.448568
117.069275	4443.827637
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130.066162	56.437775
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130.092285	47.991459
132.080994	189.418884
134.09549	1001.54425
134.105408	51.358543
134.11499	21.027941
144.079559	51.643528
160.075912	55.598316
160.111893	1902.071655
162.128387	129.098267
178.085205	98.887413
206.117752	233.94516
206.153519	42.106049
234.149109	4820.632812
234.167892	30.948528
235.652557	13.308637
236.158707	17.430515
295.152527	22.708065
365.186951	175.625336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218506
PEPMASS=438.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL41876 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
INCHI=InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
INCHIAUX=CYPTUCSRAKRHJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218506
SCANS=7023
41.039959	76.462746
42.032944	77.83181
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44.049301	463.478546
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68.049225	113.561081
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70.064453	226.025391
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82.064331	195.223022
84.054565	452.50827
84.079735	538.609802
85.063049	2094.957275
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88.087105	448.603027
93.068642	76.717789
96.080406	4080.43457
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98.071022	791.597778
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98.095993	14118.37207
98.102936	124.897453
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100.084908	67.963211
106.063553	73.111069
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111.077873	90.947792
112.08638	1541.951904
114.10054	58.868263
117.067848	26.534662
123.091301	517.061584
124.052353	126.823357
125.092659	24.430939
126.101616	1409.088989
127.110077	2894.984375
133.065491	137.975891
135.07872	42.140728
138.100723	115.759422
140.117935	10619.416992
140.131317	153.973557
141.11409	122.930054
142.097504	86.277725
148.086777	107.783569
156.112442	1138.519897
158.069397	92.640923
161.058456	278.852783
165.089325	56.63031
175.073944	59.884392
176.082108	267.009033
178.095657	74.668381
188.1073	74.16436
205.121384	60.379436
220.133057	317.034576
232.143341	186.502441
233.15213	785.374695
246.156937	127.580223
262.154755	447.928436
263.163239	10542.359375
263.176117	21.437239
374.161926	174.355209
396.102783	692.855652
421.098663	74.610298
438.100159	99.793648
438.125488	10566.000977
440.151031	32.448399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218507
PEPMASS=371.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thioridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C
INCHI=InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218507
SCANS=7024
42.033718	148.577011
43.038124	77.518417
44.049252	300.480682
55.053883	785.981384
57.056015	74.177208
58.064663	3499.557861
67.053261	341.975006
69.070007	243.638947
70.06459	3799.192871
70.773651	20.630117
81.069893	71.557495
83.072365	88.757874
83.084656	108.060822
84.080193	673.607056
84.628998	11.515017
95.084915	146.827103
96.0812	288.49295
98.096001	32535.302734
98.106827	241.267502
98.112846	17.981197
99.033157	33.788773
99.092995	73.380264
99.257561	18.746433
99.420151	13.034179
100.027573	13.159515
126.085365	18.410557
126.127419	15125.155273
126.141487	132.846451
126.241989	25.422083
127.122498	47.090767
127.125137	66.151115
127.359734	18.436087
179.075684	31.032135
210.038239	67.022072
211.042892	103.052734
212.055328	98.922859
226.067429	292.772827
226.079376	69.359459
230.010284	58.659904
243.015823	42.586933
245.031082	200.97493
258.040497	1977.696167
260.034851	97.824036
324.165405	399.253326
324.187622	49.390137
356.136353	40.280697
371.161011	1280.065186
372.166901	59.88932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218508
PEPMASS=521.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)
INCHIAUX=XEAOPVUAMONVLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218508
SCANS=7025
29.88834	108.0
37.202045	11.0
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177.322906	34.0
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838.170593	11.0
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1075.781372	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218509
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
INCHI=InChI=1S/C22H28O6S/c1-23-15-9-13(10-16(24-2)21(15)27-5)19-7-8-20(29-19)14-11-17(25-3)22(28-6)18(12-14)26-4/h9-12,19-20H,7-8H2,1-6H3
INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218509
SCANS=7026
24.82992	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218510
PEPMASS=440.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NVP-AEW541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1
INCHI=InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)
INCHIAUX=AECDBHGVIIRMOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218510
SCANS=7027
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412.215332	450.968689
438.231384	148.872391
440.244263	2124.427979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218511
PEPMASS=302.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTAQUINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NCCCCCNC(C)C)c2ncccc2c1
INCHI=InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3
INCHIAUX=VKXQZROIIKPELG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218511
SCANS=7028
41.039665	103.836166
69.069	303.654724
72.080009	61.308899
86.095749	1688.482178
86.103989	61.882187
128.142609	652.572327
130.064285	43.411297
132.070053	221.918884
144.071518	138.822266
145.074234	313.445099
145.083542	54.819187
157.073914	52.048988
159.068024	57.132065
160.062027	194.67157
172.062195	75.264847
174.079193	151.647934
175.086227	168.535233
186.077621	135.569016
187.085709	156.994019
213.103088	173.429016
227.118713	53.698368
241.133835	1112.696899
241.154419	51.660667
242.131805	78.76107
243.149399	1269.716675
243.158539	23.289303
261.176331	19.347652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218512
PEPMASS=518.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBI-42902 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3
INCHIAUX=CJUWBZDJMYYRDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218512
SCANS=7029
43.017193	83.385536
97.063179	101.226944
135.076614	62.11235
518.168213	83.405853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218513
PEPMASS=496.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBI-42902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3
INCHIAUX=CJUWBZDJMYYRDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218513
SCANS=7030
75.004929	37.84359
77.038002	59.037949
81.012169	29.43432
83.028168	33.886005
91.053833	693.659119
101.020027	72.250351
103.053253	345.464294
109.044724	71.440987
115.05381	399.586548
117.06955	63.212311
119.073112	42.83622
120.080093	76.571915
123.058502	67.131836
127.025604	85.717941
127.035072	41295.914062
127.048447	488.252167
127.361893	53.285519
127.36898	33.571812
128.048813	772.337463
128.102524	11.154009
128.127991	16.124878
128.325821	27.164244
128.367935	15.525355
131.082672	20.004732
133.046158	23.009254
135.059845	36.735062
144.080597	67.853638
145.080978	41.62315
146.058792	333.989166
149.063141	71.056343
151.033844	117.08567
151.055069	280.238953
158.059616	95.249237
159.068542	40.519108
160.073868	88.674706
163.055496	65.570938
164.04776	93.784218
164.063324	106.844269
178.066208	2004.665649
183.060989	34.182716
192.081863	187.690521
205.053986	96.875198
206.060425	258.17981
208.078262	216.875473
214.058289	10.765644
229.083008	1076.140259
233.073517	171.854065
234.056366	1032.535767
240.094452	16.46504
245.071381	44.097622
250.103439	54.981342
251.082748	826.214172
263.078308	50.209312
273.095062	42.247871
278.097992	72.765953
281.119324	62.992046
282.131439	32.532871
304.094025	170.477127
306.11261	207.180511
309.113434	139.544922
310.121979	244.0672
332.084442	35.991859
332.089111	101.363678
334.100494	36.369827
334.106049	760.360718
334.120697	55.414307
351.115204	34.706127
352.123505	109.628082
353.124268	72.266251
360.088623	123.023651
365.129486	225.294037
365.134888	30.671061
377.107239	171.179825
378.11319	61.083187
408.159424	85.43679
431.381561	26.751251
436.153931	120.819214
436.163727	25.008562
462.152924	16.279024
465.348053	32.454777
479.110931	68.893196
479.135498	114.942963
479.158081	20301.392578
479.180603	81.1259
479.18808	104.272011
480.185181	40.555496
481.120697	13.410136
481.212769	10.513043
482.251709	21.34424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218514
PEPMASS=472.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O
INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)
INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218514
SCANS=7031
283.073456	67.58371
311.063751	1185.160034
472.109375	933.208496
472.126404	79.156662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218515
PEPMASS=450.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O
INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)
INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218515
SCANS=7032
46.063068	12.643514
60.044308	470.952942
67.054138	242.555725
84.080666	84.28994
96.046516	45.488235
98.094223	18.826008
112.074989	91.606316
120.007034	77.012367
122.025475	35.802357
125.084198	85.844589
126.089638	274.963165
136.003265	387.909882
139.072495	12.580402
145.025253	4828.787598
146.034714	131.677048
150.017334	72.697212
161.034088	53.042431
163.99678	111.814926
168.026443	26.044811
177.029175	112.604118
178.012375	261.322571
179.044876	22.039904
195.03952	94.10463
196.021942	26.485203
206.006027	74.612679
245.092148	92.130074
261.088715	182.919052
289.081848	13569.227539
289.102661	69.913872
289.314636	14.17157
290.100037	28.606434
290.363678	29.054415
291.148712	13.025972
307.09201	891.001709
407.125732	310.984131
430.117676	11.951592
432.11142	81.605507
432.117249	173.503098
450.126709	2227.70874
450.144104	129.988525
451.127136	50.354984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218516
PEPMASS=403.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3
INCHIAUX=LRJOMUJRLNCICJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218516
SCANS=7033
43.017715	1638.754395
53.038757	102.830269
55.017403	63.238686
55.053646	142.80986
67.055969	61.399117
69.033875	118.509064
69.069023	97.497726
71.048416	30.253723
77.038292	160.401962
79.053726	322.404358
81.070488	213.995041
83.049644	64.874573
87.044121	51.438961
91.054108	717.735596
93.069565	532.916199
95.049019	73.17646
95.085091	79.092934
97.064728	256.400604
101.022087	101.280434
103.052948	40.651897
105.069664	362.368225
107.0494	249.904755
107.084846	376.920502
109.064194	147.423386
111.080475	71.174431
116.057999	58.400303
117.069542	275.279999
119.084808	758.06842
121.064087	2821.689453
123.080208	124.811623
125.057922	69.610443
128.062408	60.65007
129.068604	260.948151
131.085541	137.166595
132.055405	263.418854
133.102051	117.703743
135.080399	513.337769
135.08989	40.385052
139.075485	103.257065
141.06778	66.786774
143.083588	179.255966
145.065582	200.523285
145.099899	320.631104
147.07991	2867.139893
147.096497	32.574146
149.095108	33.968948
154.07486	126.986305
157.101547	124.828323
158.072662	175.749893
158.088852	61.377804
159.079147	464.61264
159.114914	34.356861
161.09642	217.464539
163.075699	112.16832
165.068771	66.91906
165.090973	80.278893
167.085831	54.716667
169.099335	54.176823
170.073776	54.534023
171.081604	1142.954346
173.088974	12.232581
173.097092	1195.654663
181.104919	50.951862
185.060242	26.523142
185.092392	267.653076
187.112167	125.244865
195.074371	52.647896
195.116943	19.309254
197.0952	344.998901
199.109848	164.862091
201.091446	57.104248
208.089188	52.840786
209.09761	299.466614
211.111603	232.814697
213.093201	53.737724
218.109848	30.700718
221.129593	58.002914
222.101486	85.210632
223.110596	507.439392
224.112366	41.28233
225.128952	221.943115
235.113434	103.905701
237.124985	279.74292
239.143295	664.702026
243.116913	80.433754
247.114746	39.0947
249.125519	118.017273
251.108582	37.274628
251.150894	44.853062
256.117493	21.731398
259.115723	100.888901
263.146332	132.227432
265.159851	440.33847
274.136353	104.835373
279.172119	320.262726
283.169159	29.714535
289.158691	491.233734
307.164246	17.59786
307.170471	339.559723
325.17923	127.894157
349.179718	55.848915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218517
PEPMASS=369.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218517
SCANS=7034
41.02647	74.78759
42.033791	118.841988
44.050072	79.089783
53.025032	62.627518
55.041088	97.408737
55.053749	327.449432
56.049358	355.888641
67.041191	668.30304
67.054337	310.590302
68.049103	489.162292
69.069107	105.52594
70.06514	141.594208
77.038536	143.236359
78.032692	160.16156
79.029121	51.581532
79.053528	234.647354
80.048927	221.313828
81.069809	130.592545
82.051247	42.800274
82.064438	2540.349365
83.058746	78.409286
83.085648	97.949638
84.080261	508.100922
91.05394	186.183197
93.044167	186.33252
93.055756	96.230003
93.069595	52.189854
94.042358	90.03878
94.052139	1323.799194
94.064201	374.095825
95.050865	92.307793
95.06002	2980.463379
95.069427	124.336044
95.074272	56.674828
95.08596	112.711571
96.067909	526.182983
96.080719	329.334534
98.095901	142.031998
106.051735	50.753586
106.065598	38.177509
107.047646	190.543335
107.059578	283.331085
107.071869	72.85154
108.068031	1128.115112
108.081184	195.597427
109.062889	1635.939941
109.075378	338.44989
110.082893	227.941391
110.096008	1129.049927
112.11174	1221.427734
115.055893	47.737961
117.05687	101.910568
118.06559	172.824829
119.048309	192.315125
120.067535	181.674393
120.079834	125.930412
121.063354	138.684784
121.07592	902.366943
122.059982	489.817352
122.070625	2772.553955
122.082764	1188.775635
123.072884	59.95768
123.091141	68.530548
124.086327	66.852478
124.098633	56.276638
125.120888	45.411217
133.075241	307.816742
134.071365	1224.847412
134.081284	54.406567
134.084991	115.354317
134.095535	90.82872
135.091339	276.737701
144.067596	45.324951
145.075699	45.500717
146.072189	37.006725
146.096863	99.65358
147.079346	91.290489
147.09137	202.074036
147.101883	54.193047
148.086502	1485.096313
148.110931	85.292892
149.095398	351.718872
149.106461	78.421547
149.116486	62.57642
150.109741	51.059788
150.114929	59.3218
159.068542	46.770542
159.078445	45.479496
159.092224	124.893196
160.075714	155.449203
160.088211	186.159271
160.101273	87.365356
161.107559	178.355865
162.102615	1736.477661
162.118164	207.258408
163.109482	190.040009
174.102249	335.744751
176.107925	43.586472
176.118256	1228.477905
176.143524	116.226814
186.078873	86.143166
187.088333	106.277542
188.123016	101.712822
189.139175	465.609039
190.130356	166.573578
190.147293	45.838409
191.141678	744.647644
191.155457	107.901726
198.103058	99.892014
202.136215	177.656219
204.139679	425.309937
204.149963	2270.890381
204.174393	43.016174
220.144592	97.31057
227.119049	39.790073
229.13269	82.317863
256.157288	321.667084
268.142242	133.120911
269.153442	126.263695
281.164825	41.119247
282.162292	212.039917
296.176758	564.741028
297.183868	7198.70166
297.202545	63.237827
323.186584	30099.878906
323.207581	242.103333
325.200165	69.582443
340.19104	45.087215
341.187927	82.632133
341.19873	286.702545
342.195404	67.749512
369.229126	5060.791992
370.25705	63.838573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218518
PEPMASS=377.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=desoximetasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO
INCHI=InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3
INCHIAUX=VWVSBHGCDBMOOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218518
SCANS=7035
41.038696	84.723785
43.016933	146.812836
55.054157	439.167694
59.049629	94.861641
61.028748	38.210995
67.0541	209.316711
69.033104	40.466568
69.068878	120.276085
71.049217	45.60376
77.039047	249.955627
79.053505	252.670425
81.069649	82.024643
83.048599	243.814636
91.053825	475.017273
93.068909	233.967316
95.085251	440.675079
97.06366	147.6436
103.053772	116.205978
105.068535	661.040344
107.047852	108.556755
107.085579	389.259094
109.06514	53.07365
109.1008	854.711426
109.111816	18.871906
115.052666	45.804279
117.067978	209.14386
119.08429	622.308899
121.064392	1000.158752
121.102386	166.850128
125.059288	48.307728
128.061615	256.492126
131.084076	346.62204
132.058167	113.729019
133.099854	74.827484
135.079712	250.267456
137.093338	41.13517
141.068863	33.985817
142.07753	111.385376
143.084671	310.572601
143.092773	66.645073
145.065369	143.476654
145.100571	108.239777
147.080154	1274.699829
147.090271	113.480522
153.09137	117.574005
155.084671	87.159241
157.063507	41.256561
159.079758	368.040283
161.095551	205.61911
165.090637	45.555298
167.084106	61.525459
167.106369	160.717575
169.066269	15.686602
171.080322	1132.97876
173.099197	239.365067
183.080673	46.997299
185.095337	316.895294
187.111832	67.851311
189.092514	61.143723
192.091064	58.10001
197.096237	226.948654
197.115982	65.326653
197.132523	29.637716
204.093689	30.051804
211.106583	31.457195
211.112793	65.436043
213.087845	40.495354
213.130539	66.737099
223.110397	188.579224
224.148636	16.108448
225.126663	176.575912
226.136215	68.09922
235.109406	44.914276
235.150894	35.920784
237.127716	295.82373
239.142807	86.807114
242.125626	23.016848
245.115952	17.404043
249.125595	48.317101
261.126434	106.967697
263.138367	54.515442
263.178497	33.606915
275.137787	19.789143
277.154419	58.414478
277.162262	51.800804
279.174774	127.28186
285.166595	53.93919
288.151672	74.562096
293.186096	60.919003
303.175568	131.315186
321.187592	91.453987
339.196503	103.136246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218519
PEPMASS=389.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218519
SCANS=7036
67.053673	4492.189941
77.038292	81.58416
81.06926	1025.859863
99.079353	183.1371
109.10067	8943.501953
137.096344	525.529724
155.106247	748.846558
162.037079	3068.682861
176.053223	150.776474
188.053162	174.071213
190.069199	1295.161987
207.09549	4998.083496
233.0746	1288.103638
343.183533	6547.666016
344.201904	42.123764
371.179016	636.669678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218520
PEPMASS=411.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218520
SCANS=7037
205.083221	76.937279
411.173218	70.462425
411.206635	56.53133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218521
PEPMASS=360.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pretomanid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1
INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2
INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218521
SCANS=7038
34.465107	12.686481
53.012825	36.268917
55.051598	11.493491
56.012474	22.414379
67.041496	18.989511
68.03688	41.173653
68.994095	2488.811523
71.023453	83.775208
78.045982	114.784012
81.046829	31.176537
83.028709	373.184479
85.003845	76.613274
89.038338	53.406937
97.041275	33.760597
105.068024	25.809101
109.032768	37.3717
109.044373	5459.412109
109.052444	58.83551
109.06311	72.226791
111.063805	22.678703
112.027611	18.523224
115.05378	2330.364258
115.060371	57.228016
115.073318	19.947309
117.069092	64.251968
127.035149	207.084671
127.053658	37.007767
128.061203	28.356758
133.044876	475.098755
133.065231	35.245171
135.059906	856.998535
143.059937	41.155067
145.064148	15.311501
163.052582	30.047544
163.066299	29.053831
164.070755	39.047527
174.983307	25.685841
175.018509	16.427797
175.036453	17241.320312
175.045853	34.706474
175.052597	50.047127
175.058136	20.28492
176.048599	60.227871
176.29332	18.191879
189.051071	34.730309
201.052353	2516.931885
201.978836	14.495621
213.052811	294.097351
213.065689	13.707701
214.059509	27.111618
231.063217	33.005219
296.074219	31.9065
330.068298	73.589821
331.07193	18.140678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218522
PEPMASS=501.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAZINACLONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2
INCHI=InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2
INCHIAUX=DPGKFACWOCLTCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218522
SCANS=7039
317.028687	54.572376
317.036407	36.499596
358.037567	135.838516
387.063812	46.867706
501.131439	4530.291504
501.153992	30.032034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218523
PEPMASS=479.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAZINACLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2
INCHI=InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2
INCHIAUX=DPGKFACWOCLTCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218523
SCANS=7040
43.017193	33.04298
55.053699	46.42107
67.052567	10.353505
70.028198	28.389101
83.048378	1140.88855
83.059418	36.968864
87.044525	54.235855
98.022911	92.414627
99.042572	66.813156
127.07489	66.121262
128.04834	58.672192
131.0495	44.15712
142.049225	953.106567
142.064499	38.529163
144.101089	24.394905
156.043625	391.538269
157.02829	81.718803
163.00737	154.00856
170.082169	84.71241
181.016312	97.541237
206.011627	72.870583
208.008011	34.436085
294.042755	2080.153809
294.048859	15.695466
294.059753	55.273033
295.039246	37.032654
296.052429	45.586262
300.123047	188.911087
336.05304	1367.828613
336.07373	39.297077
338.063629	53.876797
353.076721	84.062248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218524
PEPMASS=386.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=756813-87-3 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218524
SCANS=7041
29.24612	11.0
42.563084	11.0
43.018223	76.0
59.062069	96.0
60.399715	11.0
63.144894	11.0
67.516357	21.0
74.605385	11.0
81.87191	11.0
97.548111	11.0
107.085602	134.0
114.089378	104.0
114.758034	11.0
119.085106	108.0
156.497879	11.0
158.071732	169.0
163.410202	20.0
177.791702	11.0
220.145615	121.0
244.937378	11.0
257.270905	11.0
260.972168	11.0
290.291138	11.0
307.185242	115.0
325.225281	11.0
352.737	11.0
379.295013	11.0
386.011078	68.0
448.628418	11.0
478.655273	11.0
526.643066	11.0
544.305603	20.0
559.982544	11.0
768.353821	11.0
793.777161	11.0
835.263062	11.0
927.880798	11.0
1020.625	11.0
1034.965088	11.0
1123.611694	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218525
PEPMASS=404.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=756813-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218525
SCANS=7042
90.033096	99.820045
104.048409	199.526031
108.983719	158.597977
116.049667	234.181534
117.042793	80.112236
126.995789	157.107071
128.051041	72.678596
131.059448	448.381927
142.055099	82.645935
143.059906	802.985046
144.960526	1121.817871
146.95755	409.169464
158.069748	64.655556
159.054581	56.016911
162.970627	192.783783
164.965149	26.183842
168.057175	85.975197
172.955566	8397.87207
172.965698	1121.713501
172.971756	14.490007
172.983109	35.690247
174.953201	2275.776855
174.964661	241.727966
174.985535	23.817875
186.065674	391.722076
214.061249	7008.868164
240.041016	220.09462
386.009094	539.834961
388.005615	249.763016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218526
PEPMASS=351.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218526
SCANS=7043
43.018024	96.132965
69.068321	48.030655
81.068748	68.071358
91.053329	60.550922
95.084595	83.329041
105.070061	22.136017
109.063591	23.415398
109.100601	73.48735
113.059242	35.936077
119.085281	43.973946
121.100578	32.546677
123.078941	62.730228
125.097153	36.856388
137.097656	37.641773
144.093979	29.763851
179.103058	30.646593
274.186859	14.270371
311.1315	26.400208
353.22821	17.879093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218527
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2
INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218527
SCANS=7044
38.01545	77.723488
39.022484	408.581238
40.017597	109.09594
41.025711	198.178986
41.038509	1054.85791
42.03344	1105.151367
42.552853	83.21817
43.041458	1572.626587
53.037918	158.984268
54.032585	114.166565
55.053757	7996.115723
55.059761	95.806892
56.04895	28768.986328
56.057941	682.77063
57.070637	108.130196
58.064438	540.135376
67.054451	85.794586
68.048889	382.238403
69.06955	5422.999512
70.064476	32358.585938
70.074196	531.710449
70.12999	93.614128
70.900223	70.642067
71.060814	136.81134
71.066734	310.763245
71.082962	165.130081
71.088196	83.77298
72.0802	1833.496948
77.037292	135.641907
79.054558	362.485168
81.068535	179.690811
83.072876	131.712479
84.080139	2722.102051
84.08844	174.864334
91.053528	14234.148438
95.049004	101.479248
96.080116	3111.42041
98.084778	59.415215
98.096207	150003.265625
98.107605	2805.373779
98.383362	206.90744
99.003387	45.328579
103.054176	125.782219
105.069008	3659.518311
114.094223	60.064468
115.055183	82.851944
117.070381	407.104065
118.072083	229.427368
119.03199	74.41729
119.084969	10983.508789
119.093819	324.45343
121.064285	125.185829
125.059547	408.085022
128.062088	887.324463
131.046936	143.671783
131.085663	195.341812
132.092651	772.321228
133.065308	51.511623
135.079407	88.61203
137.059448	2801.11084
137.067001	57.088509
137.096313	127.172913
143.084625	2491.469482
147.044113	73.841263
151.074478	535.346863
152.061813	70.924767
157.062744	48.376926
161.058762	591.013611
163.073074	64.9655
165.072433	193.36116
165.090912	2505.935059
175.0755	1279.665283
176.083099	4065.316406
179.107208	97.355087
189.089844	856.875549
195.079315	133.410675
196.088669	77.192436
197.095917	265.510712
210.065369	151.682388
211.074142	801.490417
219.141235	125.999588
221.097153	45.135063
223.112305	280.395325
225.089539	330.153442
227.07077	167.787949
227.105667	317.525635
228.086121	57.517952
229.086334	114.58419
237.093399	54.758102
238.098358	78.599281
249.125916	132.282089
255.101196	2249.248779
255.117767	68.99971
265.123657	68.636154
266.127655	44.908131
267.100891	82.404411
267.137634	5262.430176
267.15567	150.852264
294.186523	499.776093
294.203125	63.494404
295.189056	101.774803
298.14267	73.590683
326.175354	1146.671265
340.190826	210.795868
343.170074	85.620659
359.161774	153.106918
387.195435	414.30954
388.200348	125.56308
457.277405	64.408745
458.218414	105.821861
458.247101	227.996811
458.269775	75971.492188
458.295135	1112.218262
458.893005	59.158215
458.905426	122.102287
459.236267	112.834938
459.463501	56.449444
459.672058	49.551933
459.902496	68.188171
460.026184	58.704338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218529
PEPMASS=525.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)
INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218529
SCANS=7046
37.006878	108.280769
39.022678	248.088486
41.0382	1636.247925
44.979523	189.765213
57.033314	2976.426758
59.048786	154.651764
62.989197	893.421875
65.005058	4175.063965
65.012001	77.098122
78.984421	762.385071
80.999786	393.276825
85.009758	413.261505
103.020523	200.650024
105.068451	80.665352
121.031387	31180.916016
121.044266	140.413498
122.001488	15.315373
122.068665	113.123085
123.026794	732.907715
147.042999	514.154236
178.07814	99.896194
183.11467	105.34034
195.081863	129.276825
207.063751	202.575134
210.102722	803.152344
251.141144	150.971085
331.005188	52.690315
331.137085	21622.314453
332.163483	64.861588
349.142914	81.625061
465.175262	130.082794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218530
PEPMASS=542.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)
INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218530
SCANS=7047
41.038437	198.963821
57.033192	654.963684
62.989281	99.042183
65.005226	858.090088
121.031441	9055.881836
121.042976	90.825401
123.027786	124.945801
147.042297	138.243958
179.104004	72.903618
210.106628	105.861435
331.135956	5901.162109
465.174927	311.123413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218531
PEPMASS=528.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oteseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1
INCHI=InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2
INCHIAUX=IDUYJRXRDSPPRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218531
SCANS=7048
95.08493	87.655518
252.062881	1243.038086
334.093994	2028.303223
390.090759	3841.772949
417.123932	71.128342
418.106689	3181.009033
437.070679	68.334213
440.070374	81.305908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218532
PEPMASS=488.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp-35949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218532
SCANS=7049
43.017467	2556.736328
43.028568	1371.937988
43.053562	184.198746
63.800571	10.424189
71.034615	84.967537
77.037804	116.301468
91.053848	308.80304
95.049126	109.575813
109.064888	186.117386
111.043999	836.389526
116.047073	35.301468
117.055855	198.518005
117.068832	90.483772
121.06282	124.003555
123.043358	4008.95459
125.013817	161.460205
126.010178	400.233002
130.063156	80.850159
131.048294	136.790573
133.064972	368.514465
135.041931	222.669632
137.059387	1536.523926
138.010208	336.104492
140.004333	117.366386
140.024185	221.857269
141.010101	251.422409
144.081879	301.714539
147.043472	489.998566
147.069016	103.303246
149.058319	298.252563
151.075211	5801.216797
152.025818	101.907959
153.053787	220.359268
153.091187	296.063141
154.004028	273.175934
155.024399	167.57225
160.076431	82.604713
161.058182	178.481995
161.0849	302.017792
163.074295	252.328415
165.033615	67.272568
165.054535	777.325012
165.090714	1136.614624
168.020477	454.115173
174.057281	350.362823
175.075684	426.061371
177.091812	865.582764
179.070602	422.981781
181.015747	93.333923
181.028458	160.91507
181.999741	302.821259
188.070938	104.512672
189.07869	2550.147949
189.091034	368.269012
190.060913	172.671417
191.106079	435.014221
193.08667	824.210205
193.122757	2973.607422
194.013596	53.330368
195.101562	2406.181641
196.016113	1210.380859
196.052521	196.837708
197.009369	81.362831
198.012497	423.266846
202.086441	426.537567
207.102371	939.576599
208.028305	86.45665
209.008545	85.518005
209.013229	113.604713
209.024918	76.149841
209.035141	148.958649
209.061249	58.572254
211.030548	87.9711
222.029816	358.796783
224.023544	111.788795
224.047119	1633.314575
226.040314	947.689941
228.034302	146.510895
231.098785	973.75946
235.125427	77.758118
235.134857	215.768784
237.053345	320.229889
238.039963	314.449524
254.045395	98.879059
266.069824	125.635391
294.076508	74.637169
376.130615	245.003555
418.141449	2422.67627
420.138794	439.057373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218534
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palovarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2
INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)
INCHIAUX=YTFHCXIPDIHOIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218534
SCANS=7051
23.324972	165.0
25.135294	160.0
36.000088	96.0
37.007832	119.0
38.014961	275.0
38.776001	82.0
39.022591	864.0
41.03825	3582.0
47.304367	104.0
50.701168	82.0
53.036842	94.0
53.040276	160.0
53.045994	98.0
55.053741	4446.0
55.718994	139.0
56.858448	104.0
57.06945	333.0
65.037766	189.0
67.053703	475.0
68.50853	108.0
69.043861	84.0
69.069183	28989.0
69.079796	126.0
69.75695	86.0
70.077232	177.152557
78.006287	123.0
79.055046	228.0
83.0849	1778.161377
83.08947	130.838654
83.853447	129.0
87.421448	98.0
90.610229	80.0
91.053612	3616.731689
91.263237	106.0
95.083466	128.0
96.537788	125.0
99.225929	78.0
103.053368	487.0
105.07003	1845.994141
105.778008	119.0
107.048492	1064.0
111.116211	8832.229492
115.053604	2741.0
115.071198	101.0
117.06839	772.0
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121.924683	116.0
127.052208	427.0
129.033157	128.0
129.069244	829.795593
129.094147	104.0
131.048431	317.0
131.084961	709.0
135.044144	3608.943115
141.069626	1086.0
143.08461	1613.751221
143.715942	112.0
147.043976	579.0
147.054581	101.0
149.061203	668.0
153.071198	137.0
154.077194	392.0
155.059021	100.0
155.084503	836.0
159.044571	646.0
165.071854	115.0
167.086761	137.0
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178.075287	377.0
181.101166	174.0
187.071945	98.0
190.077957	350.885101
191.094528	150.0
193.100754	785.0
197.136917	103.0
199.075623	154.0
199.13768	144.0
199.146545	118.0
202.080368	336.162781
203.028473	97.0
203.086639	992.0
205.101395	1460.0
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209.881851	76.0
217.096741	165.0
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218.108688	665.367249
219.080994	209.0
231.081543	437.0
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232.127808	129.0
233.133636	239.0
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235.085373	181.211792
236.083542	1499.195679
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243.070374	100.0
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245.129135	99.0
246.140091	224.0
247.137329	86.0
247.147415	470.0
248.905853	94.0
249.091141	5513.062988
249.101639	78.0
249.141296	107.0
261.087463	236.0
262.110107	127.0
263.105957	6306.436523
263.117981	135.0
276.112701	166.0
277.104736	83.0
277.121918	19390.0
277.784912	79.0
280.193146	78.0
288.185028	112.0
288.207642	107.0
289.122925	122.0
290.125275	97.0
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291.137756	11189.603516
291.167053	81.744446
292.081451	80.0
292.130493	210.062256
303.138397	188.0
303.2099	336.0
305.152069	207.0
316.680115	101.0
317.15509	447.0
328.550507	85.0
329.189545	178.0
332.161652	95.0
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347.157593	100.0
347.184296	119.0
347.200684	15604.0
347.21933	187.0
472.022583	93.0
1127.711304	95.0
1263.767456	143.0
1263.812134	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218535
PEPMASS=499.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD7268 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCO)C(=O)c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2c3ncccc3ccc2)cc1
INCHI=InChI=1S/C29H30N4O2S/c1-32(16-17-34)29(35)24-9-7-21(8-10-24)27(26-6-2-4-23-5-3-13-30-28(23)26)22-11-14-33(15-12-22)18-25-19-36-20-31-25/h2-10,13,19-20,34H,11-12,14-18H2,1H3
INCHIAUX=ZJKUETLEJYCOBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218535
SCANS=7052
56.050259	57.463638
60.273071	10.489638
74.059875	374.574615
98.00528	5873.666992
112.020424	223.942734
116.016075	84.668427
126.037071	281.344208
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142.060623	146.233231
153.048111	948.854858
155.064133	1880.821655
179.061417	145.743591
195.104523	100.76432
258.12558	177.285614
269.118103	109.52581
270.130585	243.122986
272.142761	131.360016
298.122925	452.634216
344.148529	34.497364
358.166046	67.393745
359.176697	346.92923
374.193176	894.511353
385.191895	265.28772
499.216614	1079.18103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218536
PEPMASS=287.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-923 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(C)CN1CCc2c(C1)c(=O)oc1ccccc21
INCHI=InChI=1S/C17H22N2O2/c1-3-18-12(2)10-19-9-8-13-14-6-4-5-7-16(14)21-17(20)15(13)11-19/h4-7,12,18H,3,8-11H2,1-2H3
INCHIAUX=MJRICTKAEYTJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218536
SCANS=7053
39.022568	814.104736
41.038345	2532.866943
42.033577	3551.253662
42.774757	12.899222
44.049709	195.705444
56.049934	66.052956
58.064739	10724.519531
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68.048286	94.691216
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115.053017	899.218384
127.054138	596.549194
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153.068741	180.656311
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169.102295	100.228691
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185.060501	212.60466
187.07428	233.82045
199.074493	229.961273
213.09079	2006.014771
240.102585	77.489662
242.116959	11722.572266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218537
PEPMASS=302.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTAQUINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NCCCCCNC(C)C)c2ncccc2c1
INCHI=InChI=1S/C18H27N3O/c1-14(2)19-9-5-4-6-10-20-17-13-16(22-3)12-15-8-7-11-21-18(15)17/h7-8,11-14,19-20H,4-6,9-10H2,1-3H3
INCHIAUX=VKXQZROIIKPELG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218537
SCANS=7054
41.038017	92.375374
69.069687	225.078903
86.095306	747.505432
86.105255	75.368439
128.141891	386.225494
132.067734	289.159454
145.076492	191.815781
160.061859	130.818756
172.065109	89.814789
175.086487	152.366455
241.133118	733.593689
243.149551	672.000854
623.982788	10.562562
687.560181	15.625619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218538
PEPMASS=422.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prazobind [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4=CC5C=CC4CC5)CC3)nc2c1
INCHI=InChI=1S/C23H27N5O3/c1-30-19-12-17-18(13-20(19)31-2)25-23(26-21(17)24)28-9-7-27(8-10-28)22(29)16-11-14-3-5-15(16)6-4-14/h3,5,11-15H,4,6-10H2,1-2H3,(H2,24,25,26)
INCHIAUX=MXXRJJCMLRPJOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218538
SCANS=7055
44.049595	202.476776
51.022369	363.381104
70.064735	44.061939
76.980614	33.567802
77.038269	11703.398438
77.047691	65.256874
95.048965	854.902161
105.021782	172.231781
105.033257	45231.035156
105.045547	669.012268
105.562828	18.020542
105.633736	14.357286
105.683846	15.556224
105.765877	16.971128
105.89827	15.13206
105.966454	10.159819
106.665375	23.076115
130.065491	89.794846
148.075073	1920.147827
148.1017	39.204056
148.759872	10.728243
174.090347	326.422699
177.073013	43.058445
204.077896	82.322975
205.070465	24.71352
206.077515	41.592609
220.095352	38.196102
221.099472	208.900772
221.105453	163.218216
231.087891	303.785675
233.103577	269.125275
245.100952	117.896988
246.116287	15.785039
247.11882	3012.321533
248.100464	76.975266
248.133453	50.250599
273.131744	184.487305
274.125977	74.918022
288.064301	29.536966
288.145813	2536.622559
288.16568	32.349529
289.135193	79.1586
351.145172	555.632629
352.166473	34.832935
376.176483	1005.703674
378.157104	40.583138
379.164246	407.47113
394.187256	46159.679688
394.210815	487.810486
394.285156	12.333623
394.76178	15.808468
394.774261	49.810726
395.032196	13.307681
395.403198	14.463017
395.432373	19.172058
395.624969	16.957548
395.669739	15.287441
396.030701	27.647984
396.163208	14.052183
396.484131	23.050703
396.868317	19.983313
397.01178	11.349063
397.381134	11.71016
903.65741	30.763523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218539
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imipraminoxide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
INCHIAUX=QZIQORUGXBPDSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218539
SCANS=7056
30.498484	107.0
34.069424	11.0
38.366375	109.0
42.034225	579.0
43.223549	11.0
45.052635	126.0
56.049465	349.0
57.321438	109.0
58.064766	1814.084595
67.763298	180.0
70.063156	131.0
72.080872	1243.0
72.810921	24.0
80.05481	11.0
84.080902	1926.0
85.810928	25.0
90.04776	127.0
102.090752	1732.0
103.051666	114.0
106.065636	164.0
108.069839	101.0
110.613754	11.0
113.267487	33.0
115.061409	102.0
119.066574	86.0
130.065277	128.0
167.068588	135.0
179.084091	63.0
193.091156	657.0
194.129517	40.0
195.1035	384.0
208.111633	1283.0
208.122116	89.0
208.128922	120.0
216.231888	11.0
220.106003	100.0
234.127609	136.0
235.136505	184.0
235.146133	71.0
314.623718	11.0
320.310028	11.0
321.615631	11.0
335.760895	11.0
341.576233	11.0
421.422424	11.0
444.333771	11.0
449.779877	11.0
497.957855	11.0
509.505707	11.0
546.76355	11.0
614.820496	11.0
702.466125	11.0
722.910339	11.0
750.103516	11.0
777.010498	11.0
787.641541	11.0
789.493958	11.0
845.840698	11.0
852.577942	11.0
987.618591	11.0
1038.546143	11.0
1097.362183	11.0
1200.490967	11.0
1203.017334	11.0
1261.322632	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218540
PEPMASS=383.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dextofisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C(C)=NN=C(c2cc(OC)c(OC)cc2)c2cc(OC)c(OC)cc21
INCHI=InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
INCHIAUX=RUJBDQSFYCKFAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218540
SCANS=7057
77.038719	32.740746
90.046997	42.588951
91.053764	115.1334
94.042465	30.674393
95.050171	49.167812
107.049469	81.210571
121.064987	61.637268
122.037491	32.366367
123.044197	78.327347
132.044281	193.744263
132.055588	35.928833
133.053848	29.735592
135.04454	62.28524
138.068146	83.600426
143.071091	59.514172
143.086182	37.580166
145.063141	61.023869
146.060303	89.777611
146.071472	138.283096
148.038925	34.6213
148.076202	94.366951
150.067261	52.466999
151.075638	205.511978
155.082794	27.982613
157.063248	40.834785
159.080078	54.945225
160.040924	76.431496
160.075668	240.752121
164.071335	116.670082
165.091766	84.932129
173.098312	62.190617
174.056	37.733997
174.08963	51.145355
175.063187	37.764908
176.066071	34.223129
176.071365	213.254974
177.0914	319.044037
178.087509	53.596806
181.06311	31.185711
186.104797	95.762238
188.069962	142.926895
191.096466	45.548775
196.074997	33.388115
201.08992	55.529808
202.098816	159.843796
204.102173	536.653259
208.075729	27.992445
210.068436	30.512764
216.11557	37.916718
217.123367	77.195557
220.132874	47.858429
224.069366	60.219128
226.089096	47.046741
231.112885	75.06974
240.10022	36.956245
245.128555	33.875153
246.138168	89.517082
252.104095	82.626564
254.081039	117.432358
267.086273	36.737659
267.09494	31.620693
268.094086	63.244709
269.104279	91.390129
269.108948	32.347397
270.110229	108.153145
270.116119	37.344097
280.101288	37.650055
281.141113	54.328362
282.109558	32.820976
282.117249	30.806217
284.129028	43.475914
294.114471	65.937225
294.124908	53.872383
295.107086	30.878004
295.14151	31.845455
296.104187	30.867256
296.116364	65.066078
296.129395	535.135925
297.097046	37.460434
297.130707	71.755493
298.107056	2720.48999
298.116699	27.489557
298.126343	41.504414
298.144775	137.593796
305.127167	33.15649
306.13562	40.149082
307.129547	54.908188
308.109589	36.885841
308.139801	60.588932
308.147888	53.018284
310.106476	28.728819
310.120453	123.63662
310.144165	60.578453
310.165527	32.973362
311.151245	599.451294
312.123535	269.888947
312.133972	69.010719
312.163971	48.056477
313.100891	28.124096
313.117065	68.762985
313.131134	3201.826416
313.138794	94.130424
315.145142	29.490648
321.138123	27.499281
322.166077	69.694824
323.136597	82.693527
323.152283	29.030111
323.162476	235.033157
324.114258	81.865143
325.143646	1465.316162
325.154419	55.306889
326.127411	37.602776
326.138184	938.684692
326.152588	63.433884
326.162903	33.02877
327.153534	54.384079
328.155273	158.861664
336.121307	27.285843
336.158752	158.869141
337.153442	356.585724
338.122711	27.293745
338.162781	258.022156
339.126709	92.952667
339.134033	509.802795
339.156616	157.84259
339.161346	632.092773
339.169403	328.107422
339.173737	38.277424
340.15683	101.469818
340.181519	34.412815
342.159393	65.999718
342.169922	3674.869141
342.18042	58.970009
343.165741	44.78775
351.128967	29.267439
351.136719	43.425697
351.167358	28.268997
351.172546	66.600189
352.154938	356.914459
352.160156	151.60611
352.17453	81.153374
353.149475	428.605011
353.155884	54.050907
354.150818	58.837608
354.156616	498.846405
354.181885	1016.984558
355.167938	70.747063
366.169739	221.505722
367.165283	2086.813721
383.196259	7857.361816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218541
PEPMASS=439.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
INCHI=InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)
INCHIAUX=JSDRRTOADPPCHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218541
SCANS=7058
31.104633	16.60228
44.049053	283.763519
45.033379	318.810028
45.036621	55.224621
47.130348	27.6471
56.049141	1423.993164
73.06456	422.910919
73.073647	50.031727
74.022491	36.777225
77.024956	19.533184
89.791397	20.170843
90.03286	13.885098
90.895164	16.732561
91.054039	3475.301758
91.060219	53.30666
91.066429	49.360569
102.054726	818.849915
105.069321	88.499016
115.053741	39.05505
117.069412	4752.893555
117.077423	47.154751
119.084518	32.632519
128.064377	22.822887
130.0858	2013.861572
130.099655	20.486534
131.084381	22.641056
132.080078	163.065079
134.096237	584.178101
134.101456	66.083031
135.094315	35.686668
144.080215	47.217636
160.111771	1704.401855
160.127258	23.673258
162.128738	97.063736
176.070312	55.786999
178.08609	75.640808
188.105606	47.758472
206.117859	156.169296
234.149155	4227.082031
234.157654	49.629807
235.218384	14.208775
365.181976	208.230179
365.189758	16.304108
367.19101	15.063145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218542
PEPMASS=438.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL41876 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
INCHI=InChI=1S/C20H24ClN3O4S/c1-14-10-16(27-13-15-6-8-24(9-7-15)20(22)23)12-17(11-14)28-29(25,26)19-5-3-2-4-18(19)21/h2-5,10-12,15H,6-9,13H2,1H3,(H3,22,23)
INCHIAUX=CYPTUCSRAKRHJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218542
SCANS=7059
43.017082	51.391388
43.029167	118.56282
44.049416	241.656204
53.337986	32.627579
55.053394	396.332397
56.049221	752.672485
60.055584	424.939667
69.045914	98.885078
69.058052	32.018482
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72.055641	1200.452026
79.054558	175.920944
80.048691	59.112968
81.070038	599.312744
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84.054649	229.632996
84.080101	662.305176
85.063393	1612.161011
86.081299	64.416992
88.086304	253.426102
94.063934	17.882687
96.080467	2375.495605
96.089104	56.365929
98.07058	569.868286
98.075539	43.116451
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101.766922	22.681355
112.086746	1005.648438
113.085976	61.89854
114.103119	15.807383
123.09153	287.444519
124.052284	187.508621
126.095146	64.399918
126.102531	1104.805542
127.11058	2073.482178
128.082855	15.133786
129.070023	30.902004
139.084946	74.408669
140.11824	7008.462891
140.128128	28.809568
141.352921	11.916393
142.097809	27.007864
147.075333	52.206276
148.048508	30.31657
156.112152	845.465576
158.072617	123.393105
160.087891	21.077225
161.061142	77.104736
167.079117	47.637215
176.083054	91.271225
204.115677	34.974819
220.13266	106.753609
232.143784	201.054153
233.152328	688.913696
235.170212	34.933506
244.145035	43.662476
262.155884	147.657227
263.162811	7360.352539
263.182098	142.33371
263.997803	18.677437
264.153503	14.365907
293.127502	16.427347
396.09967	73.932861
396.10553	195.937714
438.125366	7194.412109
438.146881	70.355484
439.527496	13.203809
439.585724	11.978921
440.089691	19.053463
440.171478	30.725988
440.318115	12.545037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218543
PEPMASS=389.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218543
SCANS=7060
21.652327	107.0
23.100164	20.0
33.700062	11.0
39.022915	110.0
43.053341	53.0
49.614563	82.0
49.626732	91.0
51.66087	33.0
53.03928	80.0
55.054066	93.0
67.054062	2697.0
67.059212	83.0
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69.069221	685.0
71.048645	87.0
80.060425	115.0
81.069801	409.0
82.062729	118.0
85.425812	11.0
87.068184	11.0
91.385109	27.0
95.073044	59.0
100.08387	125.0
103.053253	92.0
105.070374	101.0
107.085915	116.0
108.097603	11.0
109.101036	3416.698242
109.117325	30.0
110.541084	17.0
116.062622	35.0
119.086639	271.0
119.097427	177.0
121.099174	124.0
137.097961	456.0
137.704483	31.0
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162.036453	1909.022705
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223.154968	104.0
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343.151306	37.0
343.18399	3503.41626
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344.246124	37.0
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344.940033	39.0
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586.354858	11.0
1035.410278	11.0
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1161.585327	11.0
1189.393188	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218544
PEPMASS=371.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thioridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1cc2c(cc1)Sc1ccccc1N2CCC1CCCCN1C
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INCHIAUX=KLBQZWRITKRQQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218544
SCANS=7061
30.455629	30.54841
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44.049839	473.855316
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98.171211	16.352823
98.771767	10.57088
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126.071739	41.099854
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180.075394	51.114525
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210.036575	34.802929
210.041794	51.235035
211.039291	20.347301
211.045166	82.990738
212.048538	77.605766
226.06752	190.514862
239.075897	14.243392
243.013916	22.995882
243.021469	31.823942
245.032349	143.151535
258.040344	1334.862427
324.16156	53.152809
324.170898	44.806232
325.167572	64.878815
356.139282	34.588207
371.160675	1352.953857
373.156372	52.287819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218545
PEPMASS=521.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avagacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCC(F)(F)F)N(Cc1c(F)cc(-c2nocn2)cc1)S(=O)(=O)c1ccc(Cl)cc1
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INCHIAUX=XEAOPVUAMONVLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218545
SCANS=7062
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450.913086	11.0
493.255066	45.0
511.095154	11.0
519.065369	11.0
552.286194	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218546
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,5-Di-(3,4,5-trimethoxyphenyl)tetrahydrothiophene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)S2)c1
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INCHIAUX=LRKDYEMHDRMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218546
SCANS=7063
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1202.69043	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218547
PEPMASS=314.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arimoclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1
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INCHIAUX=SGEIEGAXKLMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218547
SCANS=7064
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229.03624	772.379333
296.112213	125.56459
314.126556	2026.737427
316.123169	107.43541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218548
PEPMASS=440.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NVP-AEW541 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2c(-c3cc(OCc4ccccc4)ccc3)cn(C3CC(CN4CCC4)C3)c2ncn1
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INCHIAUX=AECDBHGVIIRMOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218548
SCANS=7065
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383.186371	11469.538086
413.2164	94.019089
440.243835	1685.532593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218549
PEPMASS=496.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBI-42902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3ccccc3)c2=O)c1F
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INCHIAUX=CJUWBZDJMYYRDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218549
SCANS=7066
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480.907623	13.094158
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481.211121	27.09701
481.979248	17.565523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218550
PEPMASS=472.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O
INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)
INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218550
SCANS=7067
283.064423	37.622883
311.063446	1078.879761
311.106689	49.53318
472.110291	1012.701172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218551
PEPMASS=450.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bictegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)cc(F)cc1F)c1cn2CC3OC4CCC(C4)N3C(=O)c2c(O)c1=O
INCHI=InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)
INCHIAUX=SOLUWJRYJLAZCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218551
SCANS=7068
60.044193	548.997803
67.05352	417.47403
84.081505	118.839668
112.07518	59.786621
120.006187	33.653866
120.012894	46.178936
122.022949	70.003067
123.017517	59.889591
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143.313599	20.712868
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150.017593	185.84726
163.998398	229.667999
177.023972	30.765875
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178.013138	544.070435
182.008652	46.841728
195.03981	222.611023
196.017471	18.464018
205.024399	100.261253
223.036407	25.379885
245.093796	32.68203
246.097565	40.05476
261.089294	209.733749
288.978912	30.567495
289.081848	16532.669922
289.100433	94.46743
289.355499	10.332245
290.43396	12.833644
290.487701	11.78971
290.601807	10.488741
292.459412	13.246029
307.08905	18.487293
307.092987	798.325989
337.931	35.462563
407.12088	641.47876
432.118408	262.416748
450.127106	2730.708984
450.146881	53.73814
450.157166	22.444084
451.162994	50.653675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218552
PEPMASS=403.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3
INCHIAUX=LRJOMUJRLNCICJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218552
SCANS=7069
43.017822	1172.864136
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55.053955	288.562714
67.054825	23.78054
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103.039551	61.935188
103.053261	46.121807
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107.048538	50.753586
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123.080353	28.528479
124.085045	50.461666
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128.061203	171.882278
131.084961	196.513885
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147.080582	2994.526367
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163.07431	82.305466
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171.079834	1233.763184
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183.080643	53.694054
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188.115799	59.408279
193.101898	48.378536
196.090103	28.300152
197.096329	301.239624
199.111679	239.157181
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221.095703	120.59166
221.766541	17.395502
223.111313	528.329224
224.104675	14.92854
226.134277	235.585648
229.102524	36.558506
233.132553	70.118301
234.100922	69.184601
235.112381	81.59211
237.090164	31.237329
237.128082	381.78125
239.142822	744.530823
242.162857	44.623863
247.110031	100.982094
249.124741	136.077011
251.14386	200.560684
259.110291	74.18615
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263.149811	25.055639
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265.157593	260.990204
267.165039	30.376974
274.131958	93.210732
274.13916	63.839737
277.158234	110.35424
279.133972	13.175885
279.138947	130.925095
279.170624	83.139046
285.183075	78.034149
289.158813	574.686768
295.163116	37.189503
297.149292	21.648899
307.168915	346.515442
325.175415	105.279045
349.182617	18.798756
385.200806	71.276207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218553
PEPMASS=369.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
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INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218553
SCANS=7070
42.033276	164.487946
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218554
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWVSBHGCDBMOOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218554
SCANS=7071
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339.193756	159.574936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218555
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218555
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330.068726	69.229973
360.077545	79.334816
360.106567	11.213662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218556
PEPMASS=382.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pretomanid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cn2CC(OCc3ccc(OC(F)(F)F)cc3)COc2n1
INCHI=InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2
INCHIAUX=ZLHZLMOSPGACSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218556
SCANS=7073
80.948402	25.923605
129.014221	15.863967
175.035492	41.145779
382.063782	107.784271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218557
PEPMASS=501.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAZINACLONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2
INCHI=InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2
INCHIAUX=DPGKFACWOCLTCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218557
SCANS=7074
107.085129	44.874897
317.03299	79.005432
317.040863	28.613249
319.029541	33.919727
330.039703	21.780268
358.032227	65.841011
358.036835	129.992325
387.062195	30.6026
501.130585	3452.037109
501.17453	42.802685
503.211273	32.32309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218558
PEPMASS=479.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PAZINACLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1)N1CCC2(CC1)OCCO2
INCHI=InChI=1S/C25H23ClN4O4/c26-20-7-5-16-6-8-21(28-23(16)27-20)30-19(17-3-1-2-4-18(17)24(30)32)15-22(31)29-11-9-25(10-12-29)33-13-14-34-25/h1-8,19H,9-15H2
INCHIAUX=DPGKFACWOCLTCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218558
SCANS=7075
45.032608	28.136444
55.018318	61.133362
55.053623	162.94841
70.028534	109.353256
79.05645	21.008856
83.049164	1414.762817
83.058319	14.750131
87.043182	84.20256
98.02282	179.420624
99.044067	131.210876
100.039879	53.545315
115.07489	29.707428
123.114212	14.326352
127.073456	29.135056
127.079735	35.847267
128.04776	37.093414
131.049576	56.308235
142.050262	850.504272
142.059418	35.551632
144.100632	118.70475
156.044632	514.343994
157.026138	52.351128
159.028641	12.616087
163.006912	327.802856
170.08165	187.661667
181.01741	82.350197
206.011215	116.848167
294.00473	35.636223
294.042511	2575.615723
296.039551	474.735291
300.126556	123.639977
336.054016	1412.050781
337.376282	13.201788
353.079132	67.798416
354.067291	12.36811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218559
PEPMASS=404.021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=756813-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1
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INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218559
SCANS=7076
43.017456	75.458649
65.040421	71.78154
70.028122	89.878151
74.01532	50.548641
79.029991	102.752441
90.033928	98.482613
97.063484	66.622894
101.060081	61.553219
104.047874	43.734425
108.981201	106.26796
108.985512	167.371796
110.981735	50.813057
116.04982	109.814041
118.028862	73.636925
118.053162	62.607174
126.994171	160.456741
131.059525	379.955994
132.045486	43.244137
141.044098	66.277237
143.06012	595.603088
144.960587	917.003235
146.958786	267.974792
157.036011	46.184586
158.072372	149.819855
159.055344	107.439705
162.97113	123.583549
167.04747	29.0818
168.053619	47.579884
171.055176	71.801155
172.955566	8976.571289
172.965836	822.241394
173.97789	22.835554
174.952408	2147.844482
184.050568	54.582497
186.065857	179.848236
186.082901	36.52673
186.763062	17.098488
214.060944	6201.151367
214.069702	95.39373
215.038162	19.249603
240.033127	58.692692
240.0383	80.143219
386.006836	145.811539
386.012177	592.656006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218560
PEPMASS=426.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=756813-87-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c(C(=O)O)cc(Oc2ncccn2)cc1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
INCHIAUX=VNDRRWBKNSHALL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218560
SCANS=7077
41.035473	17.221685
43.017994	62.10268
80.948555	65.814453
97.065002	57.808083
99.044037	27.755096
105.071014	51.123379
121.100029	37.443939
121.104355	36.000702
123.080429	19.414349
123.117599	41.60825
163.111313	16.193663
214.059479	28.046734
237.113907	20.296297
425.250092	25.499638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218561
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ormeloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)C(C)(C)O2
INCHI=InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3
INCHIAUX=XZEUAXYWNKYKPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218561
SCANS=7078
41.025253	103.850311
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91.05394	11457.592773
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119.085487	7953.45752
119.095192	178.133423
121.065804	120.428932
125.059647	249.661636
128.061386	650.601013
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131.04982	161.397491
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132.09375	783.413513
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142.075912	29.401258
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161.061142	195.650314
165.091003	1871.645508
174.06842	98.122009
175.074814	1200.6875
176.082809	3950.197021
177.101288	14.181132
189.090302	773.242737
197.095978	421.700623
211.078247	348.199646
212.082306	382.186157
223.109283	261.813171
225.092484	246.767685
226.093353	84.449059
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239.142471	86.027672
240.077667	119.047798
249.128998	98.574844
251.105942	275.386169
255.101807	1843.229004
267.137848	4638.679688
267.153351	145.051575
326.172913	838.76709
341.19519	88.763519
359.164001	110.411736
458.269379	61159.914062
458.293457	641.506897
459.808929	22.306919
460.303711	42.244026
460.645844	25.240252
461.577728	30.905661
461.824066	10.303144
1151.180908	88.047798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218562
PEPMASS=525.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
INCHI=InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)
INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218562
SCANS=7079
27.962643	54.0
30.148205	11.0
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107.631073	123.0
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331.155579	140.0
331.172516	155.0
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331.41214	11.0
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332.270447	55.0
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353.229706	88.0
359.21759	121.0
383.66925	11.0
603.802368	12.0
1181.45459	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218563
PEPMASS=542.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasiglifam [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2cc3c(cc2)C(CC(=O)O)CO3)c1
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INCHIAUX=BZCALJIHZVNMGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218563
SCANS=7080
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121.031334	6515.157227
123.028084	116.37471
210.103424	80.128754
331.135925	3959.003174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218565
PEPMASS=528.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oteseconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cnnn1)(c1c(F)cc(F)cc1)C(F)(F)c1ncc(-c2ccc(OCC(F)(F)F)cc2)cc1
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INCHIAUX=IDUYJRXRDSPPRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218565
SCANS=7082
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113.019035	112.682167
119.028137	28.579607
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306.08551	64.043839
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334.091248	2795.166992
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352.085175	35.224968
354.090668	132.398026
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380.078522	86.112846
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390.13205	34.908287
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465.103088	9499.996094
465.127319	57.603489
467.104187	28.507984
485.095734	37.810619
485.109344	281.66095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218566
PEPMASS=510.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp-35949 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218566
SCANS=7083
123.040932	99.034241
149.094116	77.031387
228.115128	117.968613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218567
PEPMASS=488.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp-35949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(Cl)cc(C)c(NC(=O)c3n[nH]nn3)c2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C23H26ClN5O5/c1-4-6-16-19(8-7-15(14(3)30)21(16)31)33-9-5-10-34-20-12-18(13(2)11-17(20)24)25-23(32)22-26-28-29-27-22/h7-8,11-12,31H,4-6,9-10H2,1-3H3,(H,25,32)(H,26,27,28,29)
INCHIAUX=KOMGKDHFTYYZRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218567
SCANS=7084
41.038906	316.47818
43.017792	2551.036621
43.028702	1810.931885
43.05368	214.522949
55.028111	185.911133
55.05386	44.787727
71.034859	92.277275
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91.054207	175.380447
95.049805	97.115685
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105.070023	152.258179
107.049576	599.796265
111.045143	742.99054
115.056137	177.031586
117.056755	187.077499
119.084412	89.421593
120.045792	141.740005
121.066032	161.840744
123.043602	4646.292969
125.013504	131.903412
126.010696	277.177734
131.047958	83.814545
132.059296	57.14909
133.051849	387.429321
135.04306	209.057266
135.055969	127.954094
137.05957	1697.716797
138.010956	144.15863
140.006027	64.134773
144.079086	186.706589
146.060471	141.383408
147.043945	841.015442
147.081543	128.963638
148.062225	150.982727
151.075668	4823.765625
151.086395	66.09182
151.093323	70.522957
153.054459	479.615906
153.092072	474.819305
154.005981	787.658997
155.024109	94.412048
160.073486	291.698853
161.04982	57.616589
161.059708	288.680634
163.074677	408.375671
165.054916	941.159363
165.091339	1431.907104
168.019943	643.320801
170.016602	99.175911
174.05455	143.934998
174.089767	101.412048
177.090805	892.05365
179.071884	251.801895
180.019135	81.695908
181.999756	472.733398
182.037445	81.125229
183.998093	165.610001
184.016846	159.802048
188.069077	142.139542
189.078751	2178.402832
190.091553	116.650856
191.108337	124.033409
193.0867	795.549805
193.122208	3929.004639
195.102295	2390.570068
196.016113	1533.992554
198.011047	173.314667
202.084045	227.405457
203.094864	522.471008
207.101746	574.823364
209.010315	171.298172
209.037567	103.286819
224.036072	103.171135
224.047592	2337.914795
226.043198	396.929077
231.100662	1017.89502
235.135101	226.50386
235.141006	110.01432
237.055008	282.188416
238.039108	437.655914
249.040207	106.190224
268.065826	156.370911
294.078247	57.522953
376.130188	336.212311
418.141846	1820.602783
418.160278	89.698868
917.877197	10.412045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218568
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palovarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC(C)(C)c2c1cc(C=Cc1ccc(C(=O)O)cc1)c(Cn1cccn1)c2
INCHI=InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)
INCHIAUX=YTFHCXIPDIHOIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218568
SCANS=7085
31.442461	46.999992
39.023499	275.177399
41.038486	1380.050659
43.054214	275.112915
55.054024	5077.20459
57.069557	392.580597
67.053429	268.45163
69.069626	23370.384766
69.591736	24.387096
69.70237	10.596774
70.236519	29.193548
77.03965	248.77417
79.054878	54.758057
83.085258	1787.015991
91.053963	3396.773926
103.054108	884.82251
105.069489	1141.177246
107.048805	1307.629761
111.116684	7422.839844
115.054436	1766.543091
117.069649	983.483826
127.054688	83.064522
127.061058	54.064526
128.062714	280.2742
129.070145	1277.451416
131.049316	326.983826
131.085175	293.467743
135.043716	3845.405029
135.052429	233.807022
141.07106	474.300293
143.08519	1305.229004
147.043549	815.440491
149.059479	243.315002
153.070236	204.241928
155.084457	1210.165771
156.098389	64.209686
159.041519	207.77417
165.069275	343.612885
167.086044	89.483864
169.101181	1153.473755
178.078079	339.45163
183.11676	68.758072
190.077499	408.485382
191.085892	707.351807
193.102356	135.580658
203.085083	636.412781
205.101135	1495.747925
218.107162	256.096771
231.115448	203.548386
233.133423	434.693542
235.065582	140.661301
235.074799	657.569275
236.082581	931.276428
245.136124	89.903229
247.147018	381.080658
248.087921	89.435486
249.090851	6102.005859
250.08432	87.548386
263.107117	4938.431152
276.114746	148.258087
277.122772	17047.257812
277.140228	165.145157
277.935333	29.064518
288.187683	187.822571
291.138092	10574.092773
291.154388	133.258087
303.13855	380.129059
317.155792	939.779419
332.176208	2244.853516
347.200745	15253.547852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218569
PEPMASS=409.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDC801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1
INCHI=InChI=1S/C23H24N2O5/c1-29-19-11-10-14(12-20(19)30-15-6-2-3-7-15)18(13-21(24)26)25-22(27)16-8-4-5-9-17(16)23(25)28/h4-5,8-12,15,18H,2-3,6-7,13H2,1H3,(H2,24,26)
INCHIAUX=DDYUBCCTNHWSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218569
SCANS=7086
43.017277	32.935387
99.042557	26.094616
121.063477	17.409679
123.043854	31.653664
137.095108	25.124353
179.068176	46.287796
193.044815	16.406778
223.092911	15.305226
235.092468	28.494909
237.109772	39.842953
249.109161	21.288584
291.155304	21.360542
293.139526	12.83476
347.146973	37.583469
347.180725	72.113525
349.15213	14.565503
349.162628	45.627399
406.190186	39.113731
407.210205	34.410473
407.238007	40.62661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218570
PEPMASS=356.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyprodime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3
INCHI=InChI=1S/C22H29NO3/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15/h3-5,15,19H,6-14H2,1-2H3
INCHIAUX=INUCRGMCKDQKNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218570
SCANS=7087
39.023952	306.885132
41.03986	123.711456
42.034187	174.908142
44.050365	88.307327
53.038612	1164.867554
54.034348	140.528824
55.018349	602.312012
55.054325	24045.669922
56.049763	809.563599
67.054077	455.189606
69.058342	218.381409
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70.065132	325.41745
71.050354	142.790726
77.039154	141.343796
79.05471	375.076263
80.04982	325.43869
81.069267	464.917084
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84.043678	143.886078
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91.054939	375.881561
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94.064217	270.673004
96.043839	198.376633
96.080544	663.482544
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105.070671	63.509445
107.05024	190.636353
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115.054321	214.850784
121.064751	1103.7677
124.113037	190.037186
128.064484	313.221008
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133.063934	59.983345
134.072113	89.791908
135.07901	107.630348
141.071167	262.826141
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145.064499	750.189758
147.079132	389.123474
153.071365	146.268021
155.085693	453.504211
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157.100174	125.466492
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159.079941	1240.343018
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165.070038	230.077271
167.085052	180.157288
169.063553	258.492554
169.100235	123.178719
170.072632	480.070038
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182.071747	248.543686
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183.080292	390.874176
185.084885	245.108521
185.09584	3899.877197
187.114441	203.242676
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196.090485	83.440147
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197.083862	259.717651
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199.112228	755.276001
208.089127	80.670021
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210.091568	203.759232
210.103439	148.523911
211.077362	83.081779
211.110443	415.703003
212.081833	43.972939
212.106186	817.686646
213.091385	777.987854
213.125656	240.610458
215.106491	275.892029
223.111984	209.402649
224.085724	89.436455
225.089111	93.429153
225.127228	313.303223
227.10405	229.745712
227.141983	102.352074
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236.106552	67.474945
238.120926	52.320946
239.107346	106.937218
239.141388	208.269028
240.142487	156.500763
240.15152	113.564812
241.122879	444.575806
243.139053	146.112213
252.133331	453.328247
253.121613	154.553101
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255.137909	330.31604
267.162323	172.204727
270.148621	12611.375977
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282.148285	643.237488
296.165894	295.339417
309.171326	146.844116
324.175446	139.607346
324.19574	63879.429688
324.217255	616.164917
324.727753	45.191841
325.218323	235.238876
326.624268	40.808624
356.221161	2375.655518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218571
PEPMASS=398.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C
INCHI=InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)
INCHIAUX=XMSXOLDPMGMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218571
SCANS=7088
106.062759	42.322613
118.052513	344.568909
120.044319	279.832855
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132.077225	103.39962
133.04039	38.661648
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148.053162	40.331264
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148.075607	89.999542
160.063202	1182.075684
160.074585	30.588522
161.049011	86.013062
161.070633	31772.474609
161.085617	298.356903
161.562698	17.221626
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162.010376	22.169891
162.065369	47.582203
163.08461	166.81311
175.08667	12625.573242
175.095276	180.862335
176.052444	17.29056
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176.082214	111.595734
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176.109558	242.353638
176.264374	33.093407
176.318192	46.929993
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177.324326	31.349962
177.357269	14.808375
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177.643921	19.029892
178.10788	18.159189
282.136719	1683.951416
327.116791	143.149734
328.124512	67.724785
355.110443	46.746376
398.117157	3021.724365
398.140289	69.135429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218572
PEPMASS=423.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lensiprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O
INCHI=InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)
INCHIAUX=SDAMYSWGWHXMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218572
SCANS=7089
44.049805	457.02533
56.049751	281.400238
58.065578	1468.345825
68.049324	53.465408
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132.043869	204.708359
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134.06012	4565.930176
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148.055634	20646.033203
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191.102478	126.446289
202.095734	222.695145
205.097244	5271.821777
205.112518	163.371674
217.09787	458.438599
219.113983	173.195267
219.129456	2653.636475
219.146362	29.196959
230.094223	86.914001
233.144165	93.7425
244.111465	350.641144
245.115692	5457.577637
246.145645	86.439125
248.138184	1472.741455
260.138855	944.480591
260.158447	75.416122
262.154999	99.85894
274.152161	160.259232
276.175781	89.659958
288.168243	133.501999
379.190613	53.704514
395.228424	216.8582
405.20462	97.394554
421.196136	221.699448
423.219025	31678.375
423.242554	140.378052
424.843323	38.144108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218573
PEPMASS=441.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tirofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)
INCHIAUX=COKMIXFXJJXBQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218573
SCANS=7090
39.024876	104.396278
41.040615	186.237518
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55.055164	421.778412
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91.053108	205.28653
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96.080727	53.627445
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106.064522	61.758308
107.048592	647.34613
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112.11203	2494.685059
119.049278	241.479919
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134.059616	446.520691
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140.14328	4976.360352
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232.170303	80.726112
246.184967	395.314728
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258.184509	222.774078
260.20108	1269.902588
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273.195679	355.554199
275.210754	1072.498901
275.220062	138.708771
276.196045	4155.759766
279.250336	14.888395
286.17865	49.762405
321.219971	304.309387
395.235992	2918.537109
397.23114	136.806534
441.096527	19.77486
441.214813	33.203629
441.24176	31524.419922
441.266571	222.703934
441.535797	14.078407
442.428314	27.343405
443.582825	17.445799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218574
PEPMASS=417.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-75254A free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
INCHI=InChI=1S/C22H28N2O6/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25/h3-10,25-26H,2,11-16H2,1H3,(H,27,28)
INCHIAUX=ONCMXRUUPQQOEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218574
SCANS=7091
38.075943	54.730007
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73.064545	316.068268
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102.055046	14435.427734
102.200569	28.305237
102.949562	13.516713
103.051224	57.920212
104.071831	343.420654
107.049133	8682.47168
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119.048805	86.934174
130.086456	8141.152832
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141.06633	70.315681
159.112854	192.450073
159.119232	44.94836
187.108032	411.308838
203.103134	29.4627
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208.098083	214.015625
210.111465	115.506752
217.118637	57.397266
236.128601	215.992783
311.151886	64.302063
311.161682	381.764984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218575
PEPMASS=527.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iganidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1
INCHI=InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3
INCHIAUX=QBTSPDQKRVMTRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218575
SCANS=7092
38.016388	29.120358
43.054707	55.652775
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56.0495	247.848984
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98.05851	19.273138
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236.069611	57.012707
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283.070557	373.060028
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316.519012	15.07751
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317.114532	59.653847
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369.14325	54.837711
401.170685	269.751709
402.177124	21.274172
527.28717	871.297791
527.307922	22.192183
529.313782	17.806349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218576
PEPMASS=325.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Furaltadone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2
INCHIAUX=YVQVOQKFMFRVGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218576
SCANS=7093
40.018078	67.553825
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66.034134	144.549072
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70.0653	706.387268
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84.079773	102.348427
86.060165	2149.059082
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100.075493	5289.44043
112.07531	478.327148
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128.107208	1522.337158
130.085327	273.367188
168.04068	357.900604
178.081726	56.651985
208.086487	170.274857
225.087341	81.940788
252.097046	864.585693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218577
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veradoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C
INCHI=InChI=1S/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3
INCHIAUX=KUYSNZZXTMKUTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218577
SCANS=7094
42.033821	246.738815
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193.136078	38.337692
194.132568	38.251831
327.208771	551.076294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218578
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
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INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218578
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229.073044	235.820145
245.100861	2331.717041
273.095947	4845.674316
290.120117	440.978668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218579
PEPMASS=329.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218579
SCANS=7096
46.081322	11.0
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106.131905	11.0
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177.7612	20.0
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369.280853	11.0
720.014771	11.0
996.445984	11.0
1004.71283	11.0
1232.829346	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218580
PEPMASS=464.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-337 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DWHXUGDWKAIASB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218580
SCANS=7097
59.049519	814.685486
59.055439	78.874611
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123.034645	73.478081
129.043045	51.837017
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144.055374	74.741592
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164.076324	39.109226
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171.055695	36.904095
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173.071808	110.395866
187.050186	51.674202
189.065659	159.192657
191.072723	2001.616577
192.069809	60.735676
192.08049	526.624146
193.085281	54.082432
196.049973	146.675552
203.080978	62.251663
214.06076	257.145172
215.072937	16.46303
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217.085342	69.679665
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240.076202	106.43589
244.099731	4338.57959
244.116608	23.769758
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245.052902	20.637915
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272.102814	746.7052
272.119049	36.048954
273.110992	752.652222
405.127502	34.480389
464.184174	1748.863892
465.201385	27.825365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218581
PEPMASS=519.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
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INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218581
SCANS=7098
41.040852	61.201515
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72.045013	165.814651
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204.125092	107.127007
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205.133606	39478.546875
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211.145233	210.811295
215.11731	449.467133
215.153198	85.863579
216.100815	128.803452
216.157394	72.358421
218.10524	329.844971
231.148117	431.594879
233.113373	704.754333
233.128296	12974.070312
235.144348	123.213272
257.159546	72.171539
259.144653	826.904541
260.174927	641.969727
263.154755	2129.600098
268.158325	120.848816
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270.149353	517.761841
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275.155304	127.758827
289.177521	139.109024
303.149811	62.226013
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318.217957	209.30397
319.146454	64.468346
346.163818	84.696121
348.166626	73.944717
349.176758	88.997215
371.215454	59.366619
376.238525	11407.422852
377.265961	62.465309
388.239044	3604.809326
404.233215	3108.276855
432.21109	178.050308
432.228058	1645.583618
519.297485	1776.148193
520.292053	137.622635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218583
PEPMASS=314.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipethiadene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1
INCHI=InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3
INCHIAUX=VZWWTHTUQTYAGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218583
SCANS=7100
42.034332	363.756775
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223.056946	405.841064
224.066467	203.513687
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234.129257	52.381832
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257.03949	99.964355
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271.060883	177.899628
280.11438	698.073181
281.123474	978.768616
281.129456	66.261978
312.088287	127.39959
314.103699	3501.386963
314.121368	91.160484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218584
PEPMASS=431.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=164083-84-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
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INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218584
SCANS=7101
63.782009	25.691072
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80.973488	65.914383
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368.141357	827.071167
372.131927	98.192558
386.15213	7900.553223
386.191284	49.375511
387.413879	13.871445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218585
PEPMASS=453.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=164083-84-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218585
SCANS=7102
91.053314	72.720024
313.127808	288.157623
331.143372	70.355019
390.121765	41.033421
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417.132874	97.803123
435.143555	620.37146
436.125732	38.015625
453.155975	1199.817871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218586
PEPMASS=531.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
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INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218586
SCANS=7103
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491.1427	1035.178833
491.170685	42.762402
491.189941	27.136934
529.136719	27.496826
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531.207031	18.34087
532.193542	57.444302
533.153748	7027.396973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218587
PEPMASS=553.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
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INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218587
SCANS=7104
242.104996	40.748699
553.138245	502.767639
555.137756	568.331726
556.13031	10.031947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218588
PEPMASS=347.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172489-10-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3
INCHIAUX=NJJPKIPOZSWUHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218588
SCANS=7105
37.007885	39.237179
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45.032837	41.647736
69.033737	298.973907
73.029701	225.864365
84.04435	46.304859
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130.041473	73.627174
132.057388	69.375206
143.048447	31.595249
144.056824	769.040527
160.075592	55.356468
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176.034485	323.877106
183.06665	42.281136
190.05072	1588.00647
191.04776	66.478523
192.0271	18.874779
218.044479	692.928467
227.093475	135.71225
243.076096	298.111938
244.890472	22.364485
257.09137	135.793716
262.06131	39.557446
262.07309	116.456161
275.102753	128.443085
285.089081	104.130798
301.13623	126.077049
303.097778	299.145477
347.123169	189.065781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218589
PEPMASS=392.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218589
SCANS=7106
59.04948	644.574646
59.054436	51.877815
70.063942	56.420898
82.064781	47.997822
83.074944	36.44228
84.080307	212.119049
86.060738	55.072994
100.074821	39.09811
108.081322	16.912634
110.094467	104.559021
115.099678	54.945145
116.107399	230.972931
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131.093811	19.704052
142.122406	128.055603
142.130493	18.818604
174.149033	2307.495361
174.165298	18.744156
191.069016	88.656975
196.13063	289.116058
392.207947	51.378883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218590
PEPMASS=370.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218590
SCANS=7107
39.023315	116.712097
41.038715	338.968201
42.034359	617.918396
42.038067	46.9888
43.018585	126.18663
44.050106	174.996506
45.033318	102.106544
54.034828	66.614845
55.018116	45.171062
55.05468	511.998871
56.049492	754.812378
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58.066299	214.517731
59.029675	50.127552
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59.605431	20.602962
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60.109261	17.315094
65.038528	56.912449
67.042503	37.52964
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68.049728	511.10791
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69.06958	112.955887
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72.079483	143.818939
73.064362	46.250614
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83.04818	74.555328
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94.06601	92.048759
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100.075592	771.365051
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102.096245	26.612051
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106.041763	82.001602
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108.080627	403.107269
109.027489	50.577663
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112.111099	116.772728
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115.099075	940.656555
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121.027199	65.835754
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124.050407	152.209061
126.09127	7284.789062
126.097687	80.49884
126.106514	71.552673
127.083794	54.660507
127.244522	12.714573
131.094116	213.449203
137.060516	224.807724
139.075729	164.961273
140.107468	129.516373
142.086609	95.032654
142.122574	4624.874512
142.139008	24.885649
144.140915	105.496941
146.116409	55.6679
152.048019	22.517811
156.101395	83.447853
165.05368	74.819359
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166.063843	259.537292
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168.077942	48.389801
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171.124756	1069.703491
174.148727	36340.8125
174.161591	91.10984
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174.269394	23.295612
174.840408	12.665876
175.166916	19.968975
175.371628	13.866019
175.477844	40.988235
176.151749	50.768211
195.101471	194.353409
310.199036	28.849752
338.197723	134.905701
370.222321	31.512798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218591
PEPMASS=442.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1
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INCHIAUX=WDYHPKURZUGMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218591
SCANS=7108
69.034935	21.738569
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424.12735	109.092537
442.131805	1580.582031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218592
PEPMASS=399.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesudipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1
INCHI=InChI=1S/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3
INCHIAUX=DYGIPCPWPHKLMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218592
SCANS=7109
83.087181	13.25801
315.110046	32.5751
399.136749	34.082729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218593
PEPMASS=377.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesudipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1
INCHI=InChI=1S/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3
INCHIAUX=DYGIPCPWPHKLMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218593
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252.123795	3721.257812
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303.094391	93.128075
331.111298	5360.96875
331.1427	33.666889
333.104004	87.340347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218594
PEPMASS=549.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRUCEANTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
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INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218594
SCANS=7111
41.038944	44.586746
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111.080597	14042.376953
111.09243	90.889389
111.098526	26.182428
112.344055	15.967333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218595
PEPMASS=571.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRUCEANTIN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
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INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218595
SCANS=7112
111.079529	49.31295
461.14328	134.191589
463.146606	12.310719
571.198242	35.251389
571.217529	465.39325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218596
PEPMASS=431.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218596
SCANS=7113
50.244053	11.0
56.842186	11.0
73.154335	11.0
88.074699	97.0
91.054817	81.0
185.06749	71.0
193.950974	11.0
203.085236	11.0
230.126022	108.0
260.24295	11.0
272.138428	158.0
276.972412	11.0
302.589996	11.0
306.690948	47.0
400.368073	11.0
446.236725	11.0
510.066254	11.0
520.691406	11.0
531.122009	11.0
563.27301	11.0
615.186035	11.0
667.243286	11.0
798.989868	11.0
1204.799805	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218597
PEPMASS=409.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218597
SCANS=7114
70.028481	256.265594
70.065491	334.683197
86.060417	257.748566
88.075806	5477.331543
91.053123	237.526398
103.054756	161.166168
112.07637	267.531006
116.045105	82.468391
116.049911	241.176971
118.065262	2950.474854
120.080093	67.125496
130.06517	3056.317871
135.092743	122.516495
136.074921	194.411011
138.054443	341.269684
142.052689	1762.127197
144.046173	88.907249
144.068314	65.437935
145.074753	216.459137
148.075653	226.879532
155.059021	92.613846
156.068298	184.192093
157.075943	9515.463867
157.090637	64.734634
159.091705	1237.807129
161.070663	1168.733398
161.106567	61.378494
169.076416	122.436195
173.105698	131.621506
174.101318	67.656334
175.084671	565.922363
185.058945	59.238605
185.070755	8125.267578
186.07869	134.065094
186.102829	560.597839
186.181885	30.573666
187.086655	590.209717
200.117126	127.850685
201.121246	56.021694
228.112427	392.611816
230.128677	1275.556763
244.144958	1511.835938
244.156677	42.177711
271.906769	37.2766
272.139374	26811.740234
272.159149	114.860558
273.166656	50.11684
273.246368	16.325802
273.368256	19.7798
274.283081	18.432981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218598
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218598
SCANS=7115
41.038273	156.344604
43.018497	177.309021
43.054253	386.110535
55.054913	279.581818
57.033295	112.086449
67.054459	106.093605
69.070213	65.779915
71.05014	267.326172
77.038185	250.902084
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81.070297	375.928864
81.081001	73.003632
83.049103	322.993225
89.061554	60.876316
91.053925	616.358154
93.069916	786.841675
95.0495	234.665878
95.08477	241.76326
97.065216	678.570496
103.055511	37.541977
105.069908	685.196228
107.047897	36.484543
107.085648	442.27774
109.064445	575.720459
115.052399	74.493164
117.070534	291.082092
119.085022	406.168549
121.064339	2862.331055
121.101768	16.535124
123.081085	680.964661
128.062561	99.160698
129.070175	401.150421
131.086166	430.080048
133.068146	108.964882
133.100067	176.220352
135.081085	389.365875
135.114822	24.353601
141.070892	110.612961
142.077515	276.329285
143.085388	442.651581
145.063904	112.522499
145.1008	249.465073
147.079269	32.739559
147.117813	831.161194
148.086578	114.607971
151.111115	14.442516
155.086075	243.622437
157.101654	361.352875
159.080841	134.278641
159.116211	262.686035
161.095291	245.279205
161.132492	47.770115
163.113373	173.116211
167.08371	78.911659
169.101456	284.763123
171.081116	125.490143
172.124359	70.203384
173.096237	199.844757
173.134827	134.857468
175.111771	140.925797
177.124329	80.654793
181.100616	136.183517
183.116943	163.055176
183.125351	14.483661
185.132339	55.243469
187.111374	175.877411
189.126648	93.608643
195.116669	241.251953
197.096603	42.289108
201.130234	80.414085
207.114365	84.775688
209.130997	235.652512
211.151123	42.959011
214.128479	67.248871
221.131775	145.433716
223.148544	63.67664
225.128036	154.029221
225.163528	71.291969
227.142258	29.357527
233.130478	151.057526
237.128433	88.473717
239.142059	11.807163
249.162827	161.937378
251.141586	77.030159
253.158356	166.96698
261.161407	60.408123
266.169647	42.084911
267.172882	306.902435
268.182526	484.090485
273.164368	101.091995
279.176514	54.4063
281.188843	148.457397
287.199463	257.285095
291.179443	214.743607
297.182617	169.002777
309.184845	221.969345
327.200378	197.405441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218599
PEPMASS=331.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218599
SCANS=7116
41.03923	486.621552
42.034603	204.12265
43.05471	111.180054
44.979797	955.773743
56.9795	3490.939209
68.997368	443.344025
69.00753	94.270111
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71.990295	191.440414
73.010689	4737.996582
73.016518	178.411255
84.974083	76243.03125
84.985214	1483.944458
85.111931	19.04306
85.820488	18.318386
86.069115	34.92601
86.113579	32.188255
86.969933	827.413086
86.990273	76.233597
88.020409	475.984039
102.985474	266.00354
106.36161	32.98801
112.969322	1372.146362
113.016953	560.634705
114.000694	8184.077637
114.012993	197.216446
115.032448	10395.780273
115.04377	194.326355
128.963867	27229.822266
128.977081	97.772255
130.961731	56640.667969
130.975525	319.69165
130.984573	30.054543
131.299774	47.850098
131.857376	41.609608
131.97644	74.824257
132.143814	23.230459
132.95723	812.805237
140.967606	51.97644
140.990921	71.261353
140.996231	132.336975
141.011292	164893.875
141.025604	3595.046875
141.190353	19.04306
141.257553	17.312143
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141.362152	307.030151
141.733353	50.804871
141.770386	10.850246
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141.938751	12.098346
142.00238	33.75853
142.11145	41.186657
143.00737	1447.590576
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156.987701	147.032578
158.956131	2402.614258
174.951797	10607.251953
174.97081	193.131012
176.947433	432.268707
216.999222	1201.51123
224.9776	748.844604
270.967041	5122.595703
288.978088	1070.194092
331.023376	158.486282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218600
PEPMASS=353.006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218600
SCANS=7117
87.468475	41.0
87.756615	11.0
103.078331	133.0
130.731689	11.0
179.143829	11.0
257.302094	11.0
268.09491	11.0
268.249207	11.0
278.102753	11.0
388.317078	11.0
423.689545	11.0
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701.291321	11.0
1075.350342	11.0
1161.218018	11.0
1163.959961	11.0
1181.947266	11.0
1261.761353	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218601
PEPMASS=407.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL226154 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C19H14ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27)
INCHIAUX=TUMPZHKKBKEKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218601
SCANS=7118
22.588053	99.0
37.931217	11.0
44.928635	11.0
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123.006165	729.184204
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145.021225	114.0
148.311752	80.0
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165.987213	74.0
168.029068	92.0
178.006271	91.0
179.004242	262.279999
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219.05722	177.0
224.0224	121.0
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235.072311	97.0
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238.07019	108.0
243.066406	122.0
270.080597	465.0
272.020599	56.0
273.005829	94.0
274.0354	582.143494
276.520416	20.0
287.569092	11.0
300.014984	499.461548
302.013824	84.0
302.03067	1555.678223
302.087524	11.0
303.02774	194.0
331.227173	54.0
407.088318	1203.914429
528.793579	11.0
572.179443	11.0
895.953979	11.0
1075.144287	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218602
PEPMASS=356.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyprodime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C13CCN(CC4CC4)C(C2)C1(OC)CCC(=O)C3
INCHI=InChI=1S/C22H29NO3/c1-25-18-5-3-4-16-12-19-22(26-2)9-8-17(24)13-21(22,20(16)18)10-11-23(19)14-15-6-7-15/h3-5,15,19H,6-14H2,1-2H3
INCHIAUX=INUCRGMCKDQKNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218602
SCANS=7119
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196.087143	167.734558
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198.068375	168.824005
198.090622	145.934006
198.104385	136.617188
199.111938	1035.245728
200.106735	679.623413
201.092743	104.74054
209.096008	326.072449
210.10144	124.246208
211.074173	114.117859
211.101959	96.207153
211.109756	292.496826
212.083801	108.911461
212.107376	1293.494507
213.091171	1224.240112
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215.107803	230.601196
223.112991	118.529778
225.090668	134.206268
225.125854	169.972275
226.09726	107.25959
227.106796	624.605225
227.142914	152.013626
228.138443	207.713303
238.118073	99.331055
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240.147934	105.490997
241.123703	441.325958
252.138596	600.489807
253.122665	285.929413
255.138306	284.785797
266.155548	222.695251
267.15979	97.670677
269.154663	143.916794
270.148956	16608.240234
282.149658	284.667236
283.153717	109.101715
296.16452	364.843414
324.195862	72348.296875
324.217133	1653.214355
356.222504	2338.109863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218603
PEPMASS=398.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)nc(COc1ccc(CC3SC(=O)NC3=O)cc1)n2C
INCHI=InChI=1S/C20H19N3O4S/c1-23-16-10-14(26-2)7-8-15(16)21-18(23)11-27-13-5-3-12(4-6-13)9-17-19(24)22-20(25)28-17/h3-8,10,17H,9,11H2,1-2H3,(H,22,24,25)
INCHIAUX=XMSXOLDPMGMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218603
SCANS=7120
106.06514	44.257008
118.052376	305.574036
120.044052	258.614899
132.068481	689.053467
133.075806	2133.963135
134.060379	424.657318
146.047333	151.276947
146.051651	119.662048
160.06369	666.447449
161.002151	37.152817
161.033325	47.579556
161.070969	30031.916016
161.085587	221.144638
161.094849	22.234997
161.440872	12.922533
161.94603	38.10881
162.063171	47.215603
163.085938	358.338715
175.072388	50.65163
175.086166	10762.967773
175.098145	238.704346
175.845276	30.703146
175.909836	15.922331
176.002029	50.503891
176.080231	45.294498
176.094559	46053.839844
176.109985	310.730896
176.37265	13.915447
176.479004	18.611195
176.48735	22.003092
176.84021	24.875343
253.138641	55.184456
281.126038	64.371307
282.136871	934.354187
327.113861	132.884918
398.117462	2568.507324
400.102173	93.12928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218604
PEPMASS=417.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-75254A free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
INCHI=InChI=1S/C22H28N2O6/c1-2-30-22(29)16-24(14-18-8-4-6-10-20(18)26)12-11-23(15-21(27)28)13-17-7-3-5-9-19(17)25/h3-10,25-26H,2,11-16H2,1H3,(H,27,28)
INCHIAUX=ONCMXRUUPQQOEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218604
SCANS=7121
33.503262	31.3983
41.026711	17.873119
42.876808	26.177666
44.050137	77.12822
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56.049793	12345.5
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72.06897	37.177273
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83.06028	62.380638
85.075958	274.028992
85.728729	18.382566
86.059288	28.544596
91.054008	71.14888
95.049507	63.815269
97.065941	20.250565
100.041603	38.614594
102.037193	25.59341
102.054932	18147.015625
102.067734	210.41864
102.527206	19.862169
102.82959	12.483858
102.838585	11.498482
102.93409	21.1273
103.015938	23.975506
103.052223	72.888664
104.070274	385.215851
107.000229	52.605301
107.049149	11234.931641
107.05864	96.392769
107.068741	22.486639
107.099106	11.679636
107.856377	19.371994
113.070778	95.151794
116.070274	121.648994
123.080704	28.935452
123.085556	16.789009
129.066132	21.623348
130.086273	11471.101562
130.095673	51.608612
130.816925	15.562858
131.081009	411.108673
141.066055	276.59491
144.09082	27.674673
159.077408	50.905899
159.112595	266.596283
160.078796	37.531528
169.087311	26.0096
182.079361	115.404892
187.106339	359.330658
205.118317	8174.188477
205.137634	23.604103
206.129074	16.56962
208.091263	60.485336
208.095963	304.556061
208.112686	16.187473
217.120758	152.029327
236.126755	394.15979
236.133957	27.09922
311.149445	38.397224
311.160156	337.296448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218605
PEPMASS=441.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tirofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)
INCHIAUX=COKMIXFXJJXBQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218605
SCANS=7122
39.023689	64.384315
41.03899	121.931602
42.034431	241.310776
44.050194	583.87384
55.054779	507.304321
56.049809	1933.037598
57.070553	295.36438
58.065495	168.583679
67.055298	340.605896
68.362106	14.601119
69.069946	1175.594849
70.065285	850.373291
79.054619	110.818977
81.069519	595.846741
82.065025	1348.942505
83.084335	170.656097
84.080544	2697.557373
91.054291	307.878662
93.070335	270.597137
95.085289	234.125107
96.080696	100.479057
98.096451	4412.90332
99.10791	60.534306
103.054543	49.818176
107.049011	510.493378
109.101624	149.51384
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110.110153	80.607117
111.11541	74.374763
112.112549	2294.4021
113.12104	86.853699
119.049843	231.576904
119.086891	60.422638
120.080116	77.712166
121.065582	847.909729
121.0755	119.421211
123.044067	360.922729
123.117073	126.656059
126.127647	1802.269409
133.063873	154.812836
135.067154	807.118958
138.128143	727.31366
140.143723	4938.25
146.059845	60.483532
147.042831	31.044353
148.07312	61.706684
232.171036	176.556808
246.187225	335.049591
256.098175	119.109413
258.186523	307.300842
260.200958	1239.34082
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274.21225	97.664528
275.211609	1182.586426
276.195801	4332.388184
321.218109	169.526505
395.237122	3110.815674
439.236267	68.242828
440.781586	28.558582
441.160858	62.228527
441.22168	90.834068
441.241455	30374.630859
441.265717	148.284531
441.970428	12.892861
442.192047	61.559349
442.225586	79.398842
442.773895	59.980934
443.233978	108.695915
443.684784	20.939177
444.345703	21.77511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218606
PEPMASS=527.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iganidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCN(CC(C)(C)COC(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cc([N+](=O)[O-])ccc2)CC1
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INCHIAUX=QBTSPDQKRVMTRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218606
SCANS=7123
42.034645	110.270317
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45.03331	135.112335
56.049618	166.387238
67.017677	721.511047
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100.111626	19.802187
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124.099327	211.448334
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315.118103	240.627548
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316.37558	17.473827
316.52475	25.222273
401.170959	256.92392
527.285767	639.963989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218607
PEPMASS=442.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1
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INCHIAUX=WDYHPKURZUGMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218607
SCANS=7124
57.033215	93.220154
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351.577209	15.118405
424.121948	82.328949
442.132843	2375.067383
443.140015	223.523682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218608
PEPMASS=377.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesudipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1
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INCHIAUX=DYGIPCPWPHKLMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218608
SCANS=7125
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255.074722	763.734314
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257.075226	287.494659
257.084595	29.796862
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303.079376	8331.956055
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331.096497	34.187153
331.110474	5462.057617
331.139221	113.129982
332.123688	52.401253
333.101746	59.419559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218609
PEPMASS=331.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218609
SCANS=7126
41.039223	546.715454
42.035053	402.546631
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44.980072	1430.253174
56.979553	3047.525391
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73.010986	6381.94043
84.974731	105441.804688
84.985466	2602.368408
85.24202	303.054688
85.467644	33.281349
85.518837	28.290995
85.599808	42.398716
85.649956	11.0
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86.210854	18.223475
86.969643	718.56842
88.02182	527.329651
112.96917	1518.235718
113.016869	1112.944458
114.001068	11213.573242
114.014076	153.602905
115.032692	13348.751953
115.997414	106.019295
128.964081	34281.261719
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129.134842	10.747588
129.962036	255.28186
130.962402	81316.78125
131.03273	19.223475
131.809662	29.990355
131.81868	16.485531
131.904785	16.805464
132.958298	1493.644897
140.936798	83.368164
140.944244	19.310287
140.951233	18.329578
141.000046	224.575577
141.012177	223643.859375
141.026459	6328.98291
141.155945	28.990355
141.779953	37.310287
142.084869	25.747589
142.255753	11.0
142.35553	93.768501
142.367706	18.824757
142.581787	44.389072
142.784027	22.961416
143.007507	1717.301392
146.976761	89.260437
158.95665	3023.253418
174.952057	14051.576172
174.966461	61.697742
176.072388	35.456593
176.946945	362.401947
216.997604	1871.712402
224.977585	739.297119
242.988388	109.757233
244.989044	82.834404
270.966949	6250.573242
272.959045	185.755615
288.976013	1000.752319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218610
PEPMASS=407.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL226154 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C19H14ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27)
INCHIAUX=TUMPZHKKBKEKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218610
SCANS=7127
55.054893	17.714787
65.039017	1102.179077
67.054825	12.342673
69.070023	61.02002
79.056442	97.311935
81.855598	32.207016
85.064468	10.502722
90.98008	14.012984
91.041565	94.029037
91.05423	56083.75
91.065987	715.326416
91.072136	65.282143
91.331535	45.572063
91.337387	18.798435
91.579216	16.482546
91.604012	17.653746
91.667992	10.836295
91.684723	16.69701
91.737038	27.739656
91.754333	15.467934
91.79435	25.407108
91.803391	14.713878
92.005363	42.823429
92.026466	22.016489
92.044601	23.663244
92.175636	13.915109
92.331451	15.91743
92.644676	28.078262
106.065552	163.21463
109.101982	59.614208
111.000778	71.119514
119.083145	43.147724
122.021423	84.096382
123.005608	52.539116
125.096725	19.714626
139.004364	39.336758
150.016235	59.088898
219.058258	64.811882
230.000626	13.847257
274.031464	110.787384
300.013916	2133.692627
300.024658	99.707825
301.032898	10.589601
302.030396	232.972397
302.040192	29.189928
329.039459	49.136822
407.085358	57.798763
407.089111	89.647331
407.246155	16.788441
408.092346	60.598137
409.293182	27.354382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218611
PEPMASS=325.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Furaltadone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2
INCHIAUX=YVQVOQKFMFRVGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218611
SCANS=7128
39.025517	72.626175
42.035915	166.14682
51.023212	77.823494
54.009964	106.12999
54.03315	38.56036
56.050133	831.498596
57.044804	57.804585
58.06572	170.13588
58.074551	66.889709
66.034019	88.281532
67.041641	226.527908
68.03714	129.239349
68.050957	35.369698
70.054504	34.41433
70.06501	798.861267
70.0718	76.713417
72.081474	267.828186
74.062279	38.611275
79.020683	13.90364
79.043594	37.074158
82.005341	167.329117
82.065201	74.049423
83.036911	96.421753
83.060081	85.624855
86.060081	1539.308594
86.097511	35.782539
87.076584	43.830517
93.044632	739.178528
93.055382	39.891384
94.065338	134.854294
96.068375	55.507378
98.060715	112.096115
98.097725	102.128288
100.075935	5909.003906
100.085518	146.613464
102.091965	100.29808
111.032906	128.168915
112.0756	670.295593
114.091095	526.665771
120.080116	41.972782
121.039467	440.757294
123.078796	44.877846
126.090591	445.787598
127.086525	89.116753
128.107025	2038.530884
130.086502	259.741852
137.033844	36.616261
150.092239	131.34845
153.029312	48.518372
168.041061	362.112915
168.048599	53.251602
208.083817	136.330917
225.087372	83.981087
252.089706	132.977753
252.098343	658.742859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218612
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veradoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C
INCHI=InChI=1S/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3
INCHIAUX=KUYSNZZXTMKUTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218612
SCANS=7129
42.034515	465.184235
43.019615	82.138397
51.022346	57.575905
54.033096	72.458916
55.054405	96.846985
65.039001	311.872498
67.054176	182.064056
77.038559	2091.682861
77.046364	43.895405
79.054344	578.948792
80.049316	383.601074
91.054726	1631.658081
92.0495	386.212006
93.057533	1355.411011
93.070374	1583.772339
103.054291	6969.98291
105.071571	186.364426
106.074913	58.368565
116.062897	104.754021
117.057091	325.156647
117.069725	164.265503
118.065323	1777.400269
119.048912	58.323368
119.086418	146.455231
119.97171	53.551735
119.984993	35.037346
120.080948	69618.078125
120.090004	14.930082
120.093964	703.844604
120.405617	66.007271
120.539291	23.64924
120.634453	32.953407
120.729088	11.305579
120.736969	26.633505
120.819588	14.498822
121.039871	12.725367
121.064682	507.553253
121.226562	13.41013
121.294487	14.043273
121.517067	35.179325
121.70089	14.451958
122.097	80.956894
129.071228	172.599258
131.061218	192.390564
131.074585	81.30619
132.080551	1273.766602
133.064117	390.266449
133.102554	76.273407
135.044693	77.46608
135.080826	158.064651
137.060196	113.985825
138.067993	74.700279
145.064087	526.632812
147.081131	164.342209
148.08905	202.314819
149.058929	292.931702
149.095734	132.070496
149.1073	2099.588135
151.075851	143.129562
159.078293	18.898565
160.088501	892.549866
161.061234	110.938454
163.075333	915.679871
163.106018	56.599224
176.083649	589.555786
178.099014	1287.935181
179.106598	1524.68103
179.115051	134.292831
179.131958	58.884892
191.107162	914.65387
193.12233	2058.611572
327.208221	429.777466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218613
PEPMASS=307.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218613
SCANS=7130
37.367832	11.0
39.023689	72.0
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44.013538	2252.63916
44.018875	128.0
49.07576	38.0
52.017765	87.0
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81.912453	11.0
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100.033958	83.0
100.075668	5461.047852
100.554588	22.0
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105.043343	28.0
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107.032608	93.0
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109.050911	585.0
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175.046448	117.0
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183.125259	100.0
183.131638	121.0
191.055649	774.0
191.064896	104.0
191.084763	150.41745
191.092758	3291.58252
191.112671	90.0
192.539642	15.0
194.129471	16.0
203.055786	339.069763
203.107635	21.0
203.951431	61.0
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219.139999	68.0
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231.084518	291.0
245.100922	2497.081299
245.129196	13.0
245.153778	14.0
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272.110382	58.0
273.056854	46.0
273.095673	6119.103027
273.114044	159.0
273.124329	36.0
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274.423706	26.0
275.780914	14.0
276.349792	47.0
290.122467	901.086975
306.17041	92.0
307.124756	28.0
307.150635	685.0
431.221954	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218614
PEPMASS=423.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lensiprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O
INCHI=InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)
INCHIAUX=SDAMYSWGWHXMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218614
SCANS=7131
39.023376	49.671425
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55.01815	116.144844
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124.056564	130.267807
128.04953	115.502945
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202.097153	144.741806
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423.244995	166.432159
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425.202179	11.232174
425.423126	12.093427
426.885376	10.832421
429.579742	16.308725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218615
PEPMASS=464.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-337 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cn(C)nc5)cn34)c(=O)c2c1
INCHI=InChI=1S/C23H22FN7O3/c1-14(30-5-4-20-18(23(30)32)9-17(11-25-20)34-7-6-33-3)21-27-28-22-19(24)8-15(13-31(21)22)16-10-26-29(2)12-16/h4-5,8-14H,6-7H2,1-3H3
INCHIAUX=DWHXUGDWKAIASB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218615
SCANS=7132
59.049507	885.138855
69.043343	59.992702
123.035378	58.971699
137.051163	62.039558
144.055511	97.0037
145.03923	337.72113
152.05835	53.9189
163.049454	208.663147
164.06163	1563.234131
172.057983	93.820793
176.061462	281.891449
187.050705	135.340729
191.072632	2123.26001
193.089096	490.90097
196.045914	60.490028
203.074493	74.56427
214.061661	208.423752
217.088272	289.34491
221.092728	340.017883
240.077805	135.97644
244.099289	3773.42041
244.119003	35.85244
245.094757	65.284477
247.107712	297.141357
272.1026	615.731567
396.144958	92.102234
464.163727	55.088367
464.18396	1951.962158
464.208282	77.170082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218616
PEPMASS=519.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)
INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218616
SCANS=7133
31.964844	42.129765
53.042236	128.788239
56.048832	29.428974
67.054771	57.661377
69.070641	621.042053
70.029457	446.532654
70.065025	150.058655
71.085541	94.705223
77.039787	56.806408
78.042793	38.477661
79.053307	84.123451
80.917252	36.956463
84.044342	200.567719
86.060181	1171.147095
86.097031	100.172699
88.077087	181.922119
91.054565	393.784668
93.07029	95.062088
96.082222	148.244492
97.064041	219.319946
98.059196	280.733917
100.076294	156.732758
103.054428	71.627983
106.068062	58.664696
107.071938	291.731018
110.062294	55.396221
114.05439	212.027924
116.048607	102.366714
117.057137	173.13533
117.06945	284.68869
118.065544	4738.80957
118.077049	46.476902
120.08094	7311.726562
120.682465	38.29538
121.082283	110.207603
121.097633	96.277382
121.101578	115.435402
122.096771	251.878342
129.068893	210.953094
130.065125	329.450165
130.074081	25.689945
131.085052	82.847656
132.069962	193.860641
132.079666	223.480362
133.076813	373.339691
134.05896	131.703278
134.096497	888.549133
135.091949	2712.391846
135.098953	247.545654
136.076111	74.471649
138.054428	74.749481
141.069275	50.994324
144.080261	843.05835
145.0755	83.683998
146.059921	3718.099121
146.081467	211.808273
146.096329	283.942596
147.091888	1225.415649
147.102005	33.454559
148.075729	5654.676758
148.114822	88.332695
150.092163	90.548279
158.096893	315.714264
160.063232	276.544769
160.076065	127.090469
160.113098	206.827621
161.105652	348.404602
162.087677	106.485825
163.086823	389.321198
171.092026	74.227959
172.073654	46.907402
174.125732	133.451584
177.103424	166.991547
177.135361	92.503685
185.10762	45.995689
187.083466	29.532209
187.12616	101.905052
188.095673	180.857971
189.135468	54.787983
190.088364	72.485397
203.120132	80.126099
203.154129	8004.620605
203.171448	57.360058
204.589371	25.02878
205.059677	11.986945
205.098221	161.155899
205.119446	53.392059
205.133484	25650.394531
205.173172	23.929234
205.88147	19.418222
206.118378	42.410542
206.184799	26.240059
206.254929	12.521547
207.036285	30.334789
212.147278	46.255836
215.119522	191.729675
218.105835	172.200821
231.148682	168.219315
232.104996	37.904934
233.062851	36.331604
233.115585	826.778625
233.128586	8766.030273
233.142258	21.579771
259.146118	367.80838
260.175903	193.055725
263.154633	1711.507324
263.163208	15.387771
269.161224	66.115623
270.148956	295.260071
272.175476	230.560669
285.157074	69.798187
289.177856	76.934013
318.213928	152.286575
348.163177	30.952776
348.172028	164.125885
355.263916	11.999458
376.238251	8611.396484
376.26059	11.451989
376.272308	49.535141
377.265625	48.00079
377.278503	47.135418
378.254578	26.36775
388.220734	59.230453
388.238617	3007.408936
389.23703	23.085855
389.247284	13.372801
404.232971	2115.135742
405.240875	211.36731
432.227844	1265.82312
492.300262	20.827845
519.297729	1120.447754
520.31842	36.242535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218617
PEPMASS=541.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EPELSIBAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1c(C)nc(C)cc1
INCHI=InChI=1S/C30H38N4O4/c1-5-18(2)26-28(35)32-25(23-16-21-8-6-7-9-22(21)17-23)29(36)34(26)27(24-11-10-19(3)31-20(24)4)30(37)33-12-14-38-15-13-33/h6-11,18,23,25-27H,5,12-17H2,1-4H3,(H,32,35)
INCHIAUX=UWHCWRQFNKUYCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218617
SCANS=7134
20.348446	11.0
21.579437	11.0
26.475573	20.0
28.08654	12.0
38.505424	11.0
46.611019	11.0
67.054642	121.0
70.82431	20.0
121.192772	11.0
133.985062	65.0
162.664474	11.0
164.917709	97.0
186.310059	11.0
190.492203	11.0
213.049545	94.0
227.180222	11.0
245.655701	11.0
265.956146	27.0
346.604553	11.0
394.930023	11.0
417.696747	11.0
447.205139	11.0
470.497986	11.0
502.925781	11.0
541.282166	226.0
542.273865	38.0
596.844727	11.0
690.898254	11.0
732.25415	11.0
776.771484	11.0
790.842102	11.0
806.091064	11.0
892.216064	11.0
898.118164	11.0
1003.658325	11.0
1177.740479	11.0
1267.258423	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218618
PEPMASS=314.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipethiadene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=C2c3ccccc3CSc3c2ccs3)CC1
INCHI=InChI=1S/C18H19NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11H,6-7,9-10,12H2,1H3
INCHIAUX=VZWWTHTUQTYAGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218618
SCANS=7135
40.24778	11.0
44.050144	144.0
53.038811	219.0
57.05603	105.0
58.06649	77.0
58.995308	101.0
70.065071	354.0
70.074226	32.0
81.070274	98.0
82.064621	121.0
85.01133	164.0
94.065392	59.0
96.081184	394.0
96.086853	90.0
105.065872	102.0
107.214668	11.0
119.083969	86.0
123.030724	90.0
128.98764	68.0
131.08847	90.0
154.617752	11.0
184.031784	70.0
184.110626	87.0
198.050827	75.0
198.128189	178.0
203.086548	60.0
208.035965	123.0
212.410431	43.0
219.026093	69.0
237.076767	101.0
243.029526	161.0
250.07933	98.0
280.11441	205.0
314.091736	36.0
314.102264	399.0
320.034515	11.0
323.121368	11.0
389.393799	11.0
428.486664	20.0
467.640656	11.0
556.776123	11.0
727.823792	11.0
994.147461	11.0
1026.556396	11.0
1196.789673	11.0
1200.052002	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218619
PEPMASS=431.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=164083-84-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218619
SCANS=7136
22.249958	20.0
60.371231	11.0
91.054916	1694.0
92.060898	92.0
123.020271	133.0
157.098145	85.0
171.762192	11.0
182.963776	11.0
198.933716	11.0
264.138153	133.0
368.145874	51.0
384.845062	11.0
386.15036	418.0
386.702118	45.0
387.165558	63.0
389.272949	39.0
389.325623	29.0
459.457458	11.0
602.999756	11.0
630.188721	21.0
632.509216	11.0
872.185059	11.0
881.794312	11.0
911.383606	11.0
972.183777	11.0
1099.902588	11.0
1223.275879	11.0
1237.157959	11.0
1280.397827	11.0
1289.157471	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218620
PEPMASS=453.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=164083-84-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218620
SCANS=7137
38.963863	27.890835
43.018681	28.753344
101.060013	28.270466
123.079567	29.681326
313.128113	57.227898
313.134949	25.092546
332.140045	31.055702
366.084503	25.306629
375.083862	37.642086
393.095764	47.376762
408.133698	120.681847
417.128784	15.536141
417.134521	56.578636
418.115448	14.554368
419.127533	13.143989
435.144165	233.481232
436.155518	36.986118
453.155457	526.026428
454.155396	19.215027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218621
PEPMASS=531.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218621
SCANS=7138
43.018948	294.710419
54.034771	122.573296
55.019047	43.704189
56.050144	586.174805
58.065205	86.569244
68.037148	155.122879
69.044617	624.573792
70.065224	512.19989
71.0606	658.896484
81.044769	3033.230225
82.05278	10048.071289
82.063019	27.563013
82.067413	39.454632
83.049011	182.521652
83.060638	110.399345
86.060555	399.994019
91.05703	71.826279
107.048714	258.196411
107.060066	63.101849
109.076118	74.385635
111.055161	32.058357
112.075424	3030.20459
112.088852	74.397331
113.071251	81.49958
117.071281	64.812012
118.074844	112.875923
120.043411	78.228065
120.080589	67.112106
122.059914	630.430786
129.069168	208.752441
131.047897	92.946388
132.081161	94.084816
134.058609	211.072998
135.068344	1609.356689
139.028885	21.496353
144.080231	374.037537
145.063904	96.637352
146.09584	344.623596
148.032425	36.052567
148.075577	1495.127441
158.098862	132.17067
158.977661	247.160004
160.972412	73.000015
163.02832	42.706623
167.026062	34.317417
167.081497	1316.62439
169.96936	153.68721
171.963974	37.336792
172.076141	200.315582
172.955704	221.908615
174.090332	933.035522
174.951065	90.707779
177.102798	1233.961182
184.991882	234.637314
185.96286	314.600037
186.989197	101.223106
188.110443	42.356754
189.138474	290.977753
191.115585	113.335289
200.111542	91.707771
202.964233	151.445694
203.034805	51.982464
210.038788	60.57552
215.119339	40.30772
216.098633	154.336349
217.133469	564.314392
219.112778	1106.959351
220.121201	1206.833984
233.129761	52.240124
234.111603	98.518768
235.144211	502.665497
235.1539	19.267509
238.006012	294.205597
244.004211	911.188538
246.00209	357.523499
247.143036	63.226685
255.008987	722.892944
256.003906	76.125885
257.005157	279.631561
259.144867	309.195129
267.015015	41.347603
269.008301	104.352432
277.153503	37.804974
281.024536	78.403557
282.03241	160.215118
284.024658	91.950363
311.035126	151.717178
420.073303	48.406422
421.109161	177.400009
446.099091	116.913658
446.106445	23.432413
487.130737	45.61306
489.146362	2656.213867
491.138916	1160.702148
530.854797	25.596624
530.936401	64.582153
531.137146	205.72879
531.156006	18318.179688
531.182312	80.353256
531.20813	14.556195
531.216431	21.044998
531.297974	28.628687
532.115723	36.25082
533.077393	25.370802
533.154236	7158.000977
534.147278	57.330292
534.341797	30.456501
534.500671	13.312692
534.756042	24.41033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218623
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172489-10-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3
INCHIAUX=NJJPKIPOZSWUHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218623
SCANS=7140
41.038784	21.005342
43.01815	88.752441
69.033684	414.890961
70.067093	87.14624
73.02877	216.705002
86.059807	317.762604
87.043938	90.193123
98.062035	54.518993
112.075005	76.406044
115.054382	117.537338
130.041885	75.947029
132.054855	46.632908
134.957626	23.842638
143.048721	66.312508
144.05722	822.461365
156.05188	31.993193
165.031952	23.013071
172.053009	56.576515
176.034866	76.831261
184.076538	36.652027
190.050049	1320.704102
200.035492	44.066608
213.07457	71.391556
218.043915	601.272827
227.092834	101.614609
229.060593	42.815678
233.063492	23.434467
235.075287	15.975524
243.076874	223.267517
244.054504	13.123031
257.09256	87.15242
262.062469	44.697762
262.071198	95.686172
275.102966	48.929585
279.100677	49.71936
285.088684	313.045776
301.130615	38.051788
303.097351	421.838745
347.122101	200.239807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218624
PEPMASS=392.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218624
SCANS=7141
41.039787	32.008438
42.034798	46.872826
57.070202	47.326824
59.049446	835.229126
69.070755	39.615849
70.065826	66.40873
79.021004	40.809425
82.06395	49.948177
84.081299	317.897217
93.069466	22.677326
100.074043	24.086838
110.096451	361.709442
116.107224	241.362274
142.12352	188.936859
174.149231	2559.407471
191.067078	39.574112
196.130905	333.562408
197.138596	31.349365
393.218353	30.28248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218625
PEPMASS=370.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218625
SCANS=7142
39.023689	132.196259
41.038784	241.564621
42.03405	384.896515
43.018814	94.837669
43.054092	100.923508
53.038815	15.576167
55.054874	743.978821
56.04969	366.571899
57.070194	467.630219
58.028633	75.102562
58.041904	140.140884
58.065193	295.919769
59.04953	14683.157227
59.055965	115.444229
59.058331	127.072838
67.043068	97.967628
67.05513	408.569336
68.049171	270.052002
69.069946	108.294418
70.065254	1633.044556
70.073822	69.629318
72.081543	124.761208
77.038963	428.17688
79.054596	172.836639
80.049408	154.75856
81.070633	237.851974
82.065971	1541.178711
82.076988	42.810555
83.06073	29.946793
83.073509	420.939117
84.080864	5634.699707
84.092461	40.586143
86.060104	1059.657837
86.097557	211.497528
88.077812	110.013863
91.053543	263.516907
93.069832	148.927109
94.064331	88.253906
95.074554	90.880264
96.081528	219.789429
98.060883	77.141685
98.096474	576.728333
100.075951	659.417664
102.09127	149.075241
105.044815	43.274887
107.049599	396.637146
108.081009	361.406586
109.02951	63.289024
109.065025	231.87207
110.096588	3627.880859
111.067932	85.617249
112.113113	89.639908
114.091309	189.527863
115.099014	423.518036
116.107124	4779.160645
116.115593	40.508526
116.121811	45.87788
117.070137	99.109734
117.079811	51.431644
121.031685	103.532722
121.066681	94.574677
124.052139	87.681519
126.067146	15.795524
126.091354	5475.006836
126.102623	39.488987
130.121246	136.501236
131.094604	328.495789
132.102875	129.9702
137.058426	277.974701
139.075623	231.792038
141.998428	10.583353
142.086166	48.58012
142.122543	3822.522949
142.136261	107.195915
144.138382	146.808014
156.10141	168.835144
166.061951	261.204346
170.119522	47.973804
171.125397	1131.546631
174.104324	35.563915
174.14888	33285.335938
174.16394	216.526993
174.531494	45.653519
174.539795	30.129515
174.862366	32.246983
175.038712	24.895441
175.095047	11.915644
175.114456	14.958241
175.936951	15.287623
195.10144	255.22081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218626
PEPMASS=549.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRUCEANTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
INCHI=InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3
INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218626
SCANS=7143
39.024296	68.890015
43.018578	637.222412
43.05468	87.559601
55.018021	305.726654
55.054722	1493.16687
57.033844	131.999176
67.05497	66.4617
69.033363	507.335358
69.06945	45.790966
77.038918	233.151733
81.06897	57.312771
83.0494	188.930145
83.085938	1234.808472
91.054459	519.025818
93.070229	1732.689087
96.056892	26.715755
111.080452	18554.050781
111.093742	144.791245
111.107765	42.705498
111.136833	12.610541
111.337807	24.306479
112.548485	10.049177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218627
PEPMASS=431.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218627
SCANS=7144
157.076874	198.489532
185.072693	155.179779
272.138092	512.125977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218628
PEPMASS=409.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218628
SCANS=7145
44.050144	72.541435
56.04974	58.154354
65.039047	107.403114
69.034103	65.243134
70.028297	390.947052
70.065178	746.963074
77.038689	89.9552
81.076332	24.63175
86.060425	261.247284
88.0756	5870.90332
91.054459	534.544006
94.028091	163.507217
103.055161	141.129684
104.049294	55.808418
108.544334	65.285133
112.075821	274.708221
114.055603	42.119205
116.049881	461.789001
117.975945	29.380915
118.059799	36.906719
118.065117	2357.244141
120.081345	33.073586
130.065384	3334.778809
130.075562	42.305672
131.066147	143.319534
132.081635	81.363358
133.074615	79.035774
134.060455	50.743156
135.091827	77.356201
136.075775	316.694824
137.068695	127.956947
138.054306	374.369141
141.044495	49.208374
142.052383	2135.582275
143.063614	58.802776
144.043549	171.293839
144.069397	104.285576
145.075775	312.688965
148.076691	198.964203
156.067352	57.417431
157.076035	10517.436523
157.084549	22.050106
157.09288	105.931625
157.952133	14.213843
158.060486	50.35384
158.086777	91.408447
159.091858	1171.751465
160.072556	120.046585
161.07135	1787.290649
171.090164	102.946022
172.098465	46.951077
173.088882	36.26041
173.108429	33.541012
174.102798	71.220909
174.113159	53.970497
175.08783	426.821686
185.070724	9225.555664
185.08371	133.180969
186.102737	436.69574
187.086456	1438.423584
188.095795	21.625826
199.104462	64.536324
200.118439	364.423889
228.113937	403.270599
228.122818	51.6991
230.128586	1592.622803
230.132584	22.172338
231.134811	93.156525
244.144562	1834.454956
245.15625	31.991056
272.085175	28.450005
272.139069	35754.113281
272.158173	251.687881
272.796417	17.362291
273.171692	50.910797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218629
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218629
SCANS=7146
41.039188	54.316158
43.01823	405.384888
43.054939	239.686859
45.034187	37.307369
55.018608	57.780285
55.054615	128.693466
57.034679	43.716938
57.071239	56.957222
67.05394	122.00573
71.048882	205.39798
77.038216	101.623619
79.055458	301.018433
81.069702	211.661713
81.073776	84.706032
83.0485	70.653374
85.028107	39.94902
89.059036	35.14426
91.055222	276.838409
93.069916	368.175262
95.086159	153.51384
97.065071	554.563965
105.070869	797.722412
107.084839	234.635986
109.064735	188.027618
111.080368	50.287834
117.069656	238.462601
119.084984	321.266968
121.064781	3176.672119
121.077576	45.629807
121.102448	58.913849
123.079781	352.233459
127.056618	72.897919
129.070374	324.757111
131.084641	356.920166
133.065857	159.786942
133.101959	178.979202
135.07991	169.333176
135.117294	37.264141
141.069412	230.513443
143.089676	200.216095
145.065796	51.660877
145.101257	589.367004
147.081146	219.199081
147.117569	804.286499
151.074707	59.802124
154.07814	82.155922
157.101837	188.745514
159.077927	88.970688
159.11557	82.882553
161.0952	61.30899
161.131912	137.992249
163.112793	202.347992
169.100815	275.060608
171.080246	76.04776
171.119186	70.981628
172.12532	124.704597
173.095535	155.070175
175.111664	190.9095
181.101334	108.076996
183.117386	102.278763
185.096542	115.154648
185.12767	94.418602
187.111771	233.771042
189.131363	45.723621
191.143066	52.665783
195.117111	137.453812
201.127441	58.771423
205.126587	40.991787
207.118073	130.361191
209.131409	99.746017
211.10997	49.674023
211.148712	46.130062
213.125046	106.42955
213.132919	46.577057
219.114426	55.795544
221.130951	57.061878
223.111389	49.9137
225.126083	83.764259
227.143585	52.240265
234.131714	38.003845
235.145401	35.800671
237.129532	48.373932
239.142731	72.823494
239.181152	89.198296
241.155151	45.39669
249.164169	128.00473
251.1427	114.676254
253.155807	219.885086
253.164017	97.436226
265.157593	40.290989
267.165436	38.84745
267.174622	303.117645
268.183777	351.211426
269.188446	367.949615
279.167358	22.814535
279.175995	108.228226
282.159088	53.147507
286.193726	53.712521
287.203827	65.613029
297.184845	241.23143
309.175995	34.046227
309.188354	49.705734
327.199158	217.165436
345.203278	56.230545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218630
PEPMASS=307.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218630
SCANS=7147
24.691528	33.231125
39.024029	281.87326
41.038864	356.034668
41.794876	41.20879
43.017502	69.1306
43.027805	53.169792
44.013214	975.802673
53.038113	173.142685
55.017593	196.356781
55.053768	1493.875366
57.069645	2250.146484
57.608521	13.398136
58.064667	172.546768
66.033905	329.647156
67.029037	92.483124
69.044289	298.727325
74.931099	346.783997
79.028343	30.839466
80.026115	86.477646
80.03157	59.054413
81.044907	104.509552
82.038963	309.41391
82.065529	109.31179
83.048996	998.913452
93.044411	147.84407
94.039772	208.016663
95.060806	75.426155
96.055481	280.679108
100.036026	111.388763
100.075569	4498.753418
100.088585	76.156212
105.026413	153.049576
105.044579	269.703583
109.051231	837.62561
109.057358	86.575592
110.034897	239.170258
120.057114	174.067337
121.050461	1463.660156
121.069786	83.692856
122.070793	222.439545
133.064301	119.607834
138.101837	116.879784
147.067154	169.144257
148.086761	231.04422
152.944275	239.606262
163.098129	1564.739258
165.113953	1018.958923
166.096588	734.296631
183.128006	62.96106
191.053726	692.402832
191.092773	2500.349365
191.107193	69.112221
203.05426	304.1073
208.077835	171.294373
229.070007	326.893707
245.100067	3174.892822
273.095917	5143.037598
290.124786	561.073059
307.148956	445.249664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218631
PEPMASS=356.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cyprodime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=INUCRGMCKDQKNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218631
SCANS=7148
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296.166199	250.869888
324.196411	70629.960938
324.217438	1287.594849
325.231689	101.882492
356.223236	2790.191162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218632
PEPMASS=398.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XMSXOLDPMGMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218632
SCANS=7149
43.018112	18.585747
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177.393417	19.841675
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253.127121	31.073801
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268.117676	27.504131
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282.137177	1395.325562
282.155518	12.72157
327.103027	42.237682
327.118286	161.29895
355.113068	32.116932
398.118103	1905.714111
400.107971	43.551292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218633
PEPMASS=441.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tirofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
INCHI=InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)
INCHIAUX=COKMIXFXJJXBQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218633
SCANS=7150
33.196743	59.15871
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310.149261	33.170654
321.21817	877.654846
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442.497009	31.675608
443.048431	25.102732
443.562897	17.486294
443.601501	17.117243
443.939178	10.025089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218634
PEPMASS=417.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-75254A free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN(CCN(CC(=O)O)Cc1ccccc1O)Cc1ccccc1O
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INCHIAUX=ONCMXRUUPQQOEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218634
SCANS=7151
44.049622	96.213821
56.049301	7080.056641
56.053692	48.447643
58.0648	117.726494
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206.115448	78.93779
208.093918	241.090561
217.117126	93.365982
236.130066	52.70216
311.161072	277.288269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218635
PEPMASS=527.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iganidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QBTSPDQKRVMTRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218635
SCANS=7152
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454.226593	37.520557
527.282898	113.273949
527.289185	676.293213
528.288086	77.459663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218636
PEPMASS=442.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzamide, N-[4-chloro-3-[(3-pyridinyloxy)methyl]phenyl]-3-fluoro-5-(4-morpholinyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(COc2cnccc2)c(Cl)cc1)c1cc(N2CCOCC2)cc(F)c1
INCHI=InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29)
INCHIAUX=WDYHPKURZUGMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218636
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262.04422	57.05162
283.129852	41.441181
289.053284	212.602142
291.050507	81.745377
291.063751	23.039467
291.071228	788.911865
305.083466	121.33712
317.084137	1367.095459
318.094788	32.949577
319.083008	291.249268
319.100494	3542.925293
321.099335	385.803864
347.096527	14053.578125
347.121674	149.331741
348.086426	213.69429
348.738983	23.393888
349.123322	55.898495
442.133759	1693.429565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218637
PEPMASS=377.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesudipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(SC)nccc1
INCHI=InChI=1S/C19H24N2O4S/c1-6-24-18(22)14-11(3)21-12(4)15(19(23)25-7-2)16(14)13-9-8-10-20-17(13)26-5/h8-10,16,21H,6-7H2,1-5H3
INCHIAUX=DYGIPCPWPHKLMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218637
SCANS=7154
43.017025	46.225159
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50.015217	73.537216
51.023018	225.749054
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96.044449	413.613831
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104.049477	101.314339
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152.016556	3753.062012
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184.100525	82.688965
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212.094513	942.748108
214.053818	52.556053
224.092026	3536.059814
224.10347	18.499489
225.441727	13.922713
227.080399	63.751289
228.088943	118.65995
229.079361	164.14502
237.066757	174.561813
238.075058	275.850861
239.085358	46.027428
242.04509	50.806973
242.057022	33.214287
244.042648	89.896645
244.048004	41.128006
244.064377	47.760113
252.091293	66.05291
252.122833	4311.589355
255.076935	937.678406
255.113083	30.984436
256.086365	27.057497
256.117554	26.605354
257.065125	61.703053
257.074463	497.736633
257.087097	30.104229
259.053925	118.40683
259.087616	74.104774
270.045563	115.229645
273.033661	30.43556
275.084412	208.679047
275.091949	78.477898
283.10791	59.222443
284.110413	105.771538
284.116516	95.53846
285.069855	1518.002197
287.062622	25.372992
303.068481	72.019081
303.079987	8276.236328
303.100555	21.465319
303.108765	13.613682
303.118805	13.713071
304.073914	69.961357
305.076355	190.503632
313.099274	40.904957
331.112213	4912.776855
331.125458	103.520111
331.145569	59.351509
332.120941	151.872208
333.108673	39.841404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218638
PEPMASS=331.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218638
SCANS=7155
39.022911	104.533218
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43.053562	205.612747
44.979324	621.263123
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56.978882	2658.516846
60.973999	67.124443
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69.045135	480.928467
70.028511	1886.983765
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71.990608	235.452011
73.010513	6802.38623
73.407639	81.43129
84.959663	73.774635
84.974228	94897.445312
84.98484	2130.141602
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85.240845	205.905472
85.24659	197.762329
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86.00563	101.288643
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102.982933	33.415855
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115.007309	228.160522
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131.294861	108.034836
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132.102097	20.990118
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132.46228	19.803829
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140.802246	132.836044
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141.026047	5828.771484
141.356277	596.581055
141.363754	555.218506
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141.802338	41.252884
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142.077713	27.562494
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142.291214	27.694832
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142.512894	27.839514
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143.346008	15.914641
144.300278	23.591496
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156.988098	278.920563
158.956726	2662.329346
174.95166	11972.571289
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199.00087	74.350304
216.998459	1420.945923
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242.992371	168.041458
270.966583	6898.083008
272.959717	176.91275
288.976013	863.962708
289.981903	27.55904
331.020874	92.187096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218639
PEPMASS=407.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL226154 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C19H14ClF3N4O/c20-13-7-4-8-14(9-13)26-18-25-11-15(16(27-18)19(21,22)23)17(28)24-10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,24,28)(H,25,26,27)
INCHIAUX=TUMPZHKKBKEKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218639
SCANS=7156
38.963337	41.660416
43.016891	99.548325
45.03437	37.914204
65.03849	1058.307739
90.987785	54.364708
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93.050217	11.384998
95.084511	29.071299
106.065163	191.434464
111.000237	47.498177
119.085197	41.224072
120.006149	45.95673
121.102638	62.914852
122.021889	26.025908
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137.09436	63.913876
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150.016281	132.501938
153.020844	81.702644
153.053589	47.755733
219.058777	79.625061
234.955429	22.376804
237.050247	48.961617
238.05896	39.757698
249.148468	32.552029
253.000748	34.357132
270.078583	40.278473
300.014954	1872.185425
302.010101	334.106079
302.026428	25.452234
302.030731	236.117111
405.265961	56.091801
407.090088	124.701866
407.246674	30.994644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218640
PEPMASS=325.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Furaltadone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
INCHI=InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2
INCHIAUX=YVQVOQKFMFRVGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218640
SCANS=7157
39.02079	35.034939
41.038754	58.905205
42.034271	100.373459
54.010185	87.763008
55.029755	42.431129
56.049473	705.844421
58.064522	305.231964
66.033981	34.992306
67.04155	327.868469
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70.064613	799.209106
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72.080574	394.59436
81.043045	100.206055
82.004372	22.066906
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83.036545	162.576874
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86.059776	1932.137695
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91.040993	36.579327
93.044312	590.956848
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96.031639	61.509144
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100.075356	4735.907715
100.084175	130.776733
100.087845	38.112103
102.091949	105.173141
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120.044418	39.150566
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121.039177	279.997955
121.049507	32.767841
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208.085693	94.686234
252.09729	678.0495
253.108307	63.280659
281.123169	47.735821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218641
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veradoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(CCc1ccc(N)cc1)C2C
INCHI=InChI=1S/C20H26N2O2/c1-14-18-13-20(24-3)19(23-2)12-16(18)9-11-22(14)10-8-15-4-6-17(21)7-5-15/h4-7,12-14H,8-11,21H2,1-3H3
INCHIAUX=KUYSNZZXTMKUTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218641
SCANS=7158
54.033482	182.016205
66.046364	71.983063
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77.038383	2873.306885
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82.174812	44.278553
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121.265343	30.758526
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132.080536	954.813782
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135.079147	115.715485
137.060364	49.760075
145.064972	399.97229
149.059235	188.801102
149.093536	92.791611
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150.066284	232.985977
151.074936	140.846191
159.07869	279.434998
159.090515	75.571053
160.08757	771.938171
161.060608	111.764587
163.075836	763.248718
163.10817	77.221764
164.076843	96.46595
165.082153	81.123932
176.082367	531.921143
178.098679	1573.25769
179.231247	12.407653
191.105789	852.706177
193.122665	2139.640137
327.208344	525.571899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218642
PEPMASS=423.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lensiprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Oc2c(cccc2N2CCN(CCCc3c[nH]c4c3cc(F)cc4)CC2)NC1=O
INCHI=InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)
INCHIAUX=SDAMYSWGWHXMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218642
SCANS=7159
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42.034271	112.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218643
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218644
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SPECTRUMID=CCMSLIB00016218644
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218646
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218646
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218647
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218647
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218648
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218648
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218649
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218649
SCANS=7166
91.055252	120.47596
264.134277	48.960445
313.130859	160.666748
318.09082	36.984097
408.131348	185.91748
417.129517	50.400299
435.14502	271.18924
453.155212	777.305786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218650
PEPMASS=431.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=164083-84-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(N)=O)c2c(ccc(OCCCP(=O)(O)O)c2)n1Cc1ccccc1
INCHI=InChI=1S/C22H27N2O5P/c1-2-20-19(14-22(23)25)18-13-17(29-11-6-12-30(26,27)28)9-10-21(18)24(20)15-16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H2,23,25)(H2,26,27,28)
INCHIAUX=OPWQYOUZRHDKBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218650
SCANS=7167
24.825502	12.0
25.949165	11.0
33.420105	11.0
51.725414	11.0
54.745838	11.0
61.979965	11.0
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72.021103	11.0
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100.206467	11.0
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107.055031	11.0
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131.518356	11.0
142.847641	11.0
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173.084106	138.0
174.618622	11.0
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188.240189	11.0
202.337509	11.0
225.238556	11.0
230.788025	11.0
231.351456	11.0
231.561737	12.0
237.439713	11.0
246.380035	11.0
248.041962	41.0
249.476242	20.0
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264.531525	11.0
278.537018	11.0
281.333008	20.0
285.765503	11.0
297.572479	27.0
304.77356	11.0
320.467865	11.0
335.002014	11.0
358.123535	47.0
370.785156	11.0
386.149261	1271.333374
386.168793	105.0
387.061279	11.0
427.025574	11.0
432.46936	11.0
456.909454	12.0
486.944031	11.0
488.63678	12.0
490.249023	11.0
492.295929	11.0
506.658813	11.0
524.776917	11.0
587.906494	11.0
603.392334	11.0
606.575562	11.0
619.282776	11.0
643.051697	11.0
667.446777	11.0
671.64093	11.0
709.409729	11.0
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759.645996	11.0
776.692078	11.0
776.832153	11.0
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813.91272	11.0
864.538086	11.0
877.107483	11.0
946.603638	11.0
970.370789	11.0
995.205383	11.0
996.851013	11.0
1000.782288	11.0
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1062.76709	11.0
1095.892456	11.0
1119.582275	12.0
1201.038452	11.0
1232.418335	11.0
1239.596436	11.0
1290.901245	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218651
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172489-10-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3
INCHIAUX=NJJPKIPOZSWUHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218651
SCANS=7168
41.039242	67.623375
43.01786	97.413536
45.033127	69.875946
69.033157	288.959717
86.060036	401.718842
87.043365	142.691498
112.074913	161.627594
115.053535	59.75296
130.041428	218.763977
132.056946	125.814583
144.056808	976.106079
146.036621	34.728024
172.052963	158.357376
176.035965	149.050323
189.667114	10.249269
190.049454	1335.362915
213.078232	125.474503
213.098969	46.558308
218.044312	337.119049
243.076614	299.513611
258.100037	67.419891
285.088562	97.569511
303.096466	103.13446
347.125214	127.937668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218652
PEPMASS=370.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218652
SCANS=7169
26.058792	40.585907
41.037937	272.917938
42.033554	328.265472
43.017632	132.62384
44.049084	100.292854
45.034168	195.285324
46.237568	28.39397
53.586117	25.603546
55.054424	344.511169
56.049442	488.097931
57.032234	43.792965
57.069851	185.681335
58.042896	80.294052
59.049091	13651.204102
59.055759	99.766548
65.037865	100.43866
67.053947	526.328064
68.0495	395.652191
69.07103	55.709267
70.06488	1706.36084
72.079704	216.907532
74.060043	213.824173
77.038116	49.985348
79.054718	390.888947
81.056717	119.394279
81.068993	185.978088
82.06488	1191.569336
83.072502	351.102661
84.080536	6305.339844
85.079582	118.580223
86.05954	1008.882446
91.054298	227.932999
95.072624	374.266815
96.613869	64.746109
98.059853	197.222321
98.096336	537.429871
100.075287	339.766632
100.086006	53.587559
102.09169	129.401306
107.048447	263.497284
108.081367	409.089081
109.064224	54.795357
110.074448	16.365593
110.096169	3037.605957
110.107674	34.433624
111.077927	67.974533
112.112885	66.079773
114.091461	118.605026
115.098389	380.73819
116.106819	4231.865723
116.115623	176.712463
116.12088	32.731186
117.148514	11.209343
121.027901	204.416534
126.09108	6380.135254
131.09436	151.740448
132.100281	112.808296
136.050461	168.592422
139.078232	153.81636
140.10553	230.32637
142.12207	3472.443848
156.100891	154.264862
163.073212	47.708191
165.087296	47.469574
166.061234	144.802582
167.071854	183.730011
171.125259	1272.901245
174.148697	32866.242188
174.156738	58.462475
174.166306	115.113518
174.611069	26.140728
175.783798	37.426003
175.968994	24.03298
176.057785	13.16833
177.090851	70.891151
195.101349	300.741333
338.200317	156.951523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218653
PEPMASS=392.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-25435 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)Oc1c(OC)cc(C)cc1OC)N(CCOC)CCOC
INCHI=InChI=1S/C19H31NO6/c1-7-15(20(8-10-22-3)9-11-23-4)19(21)26-18-16(24-5)12-14(2)13-17(18)25-6/h12-13,15H,7-11H2,1-6H3
INCHIAUX=GKRFHHRXDUACIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218653
SCANS=7170
41.038868	64.994667
59.048607	400.166382
79.019638	41.836823
84.07901	180.077194
86.060036	66.709389
110.092888	34.203392
116.106804	238.122757
142.122116	84.900269
174.149246	1734.856812
191.066116	54.059624
196.130798	280.93512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218654
PEPMASS=549.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRUCEANTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24
INCHI=InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3
INCHIAUX=IRQXZTBHNKVIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218654
SCANS=7171
41.039223	42.041752
43.01767	864.853149
43.021614	200.777039
55.017338	463.4328
55.053997	2020.030151
55.060959	101.507858
55.360348	13.659278
56.065464	16.157389
57.033062	40.584187
60.174088	16.745995
67.054314	278.647552
69.033249	608.513367
69.070496	120.43824
77.03801	226.674118
81.070038	231.001663
83.04882	191.327393
83.08532	1750.671753
91.053932	690.661621
93.069382	2650.390381
93.07695	127.784149
99.042351	90.172531
111.039726	49.230927
111.069489	51.986832
111.080177	26409.708984
111.091522	284.350311
111.097015	32.340603
111.995346	12.563561
217.121979	38.31218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218655
PEPMASS=409.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218655
SCANS=7172
42.033253	46.72385
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70.029434	92.368462
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84.083008	30.951061
86.059654	249.623749
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187.086212	651.76123
187.094971	53.98119
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200.118637	254.57518
212.118988	31.836704
214.094437	18.418638
228.109512	57.265022
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230.129425	1284.402344
231.136505	64.07502
244.144485	1675.184692
272.067871	18.710533
272.081055	23.330614
272.122559	66.788788
272.139343	30593.537109
272.159149	79.925896
273.000885	22.492458
273.049255	11.23533
273.164246	20.3885
273.299438	11.713995
273.377472	32.755276
273.628662	14.919147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218656
PEPMASS=431.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173900-33-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)cc(N3CCOCC3)nc2c(C(C)Nc2ccccc2C(=O)O)c1
INCHI=InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)
INCHIAUX=IRTDIKMSKMREGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218656
SCANS=7173
59.060608	46.370064
67.05407	42.816662
88.076279	105.800621
130.066177	42.946972
157.074829	123.808037
159.028107	23.598045
159.089493	46.084965
185.071396	157.454376
187.088058	76.39283
272.139557	598.009949
431.158936	36.195374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218657
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3
INCHIAUX=BMCQMVFGOVHVNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218657
SCANS=7174
41.03899	54.542507
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116.055832	32.394337
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119.085083	460.497162
121.06498	2853.849121
121.101166	86.999474
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128.061722	279.003601
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268.180115	491.184784
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297.180542	177.315018
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309.189178	123.350868
327.194946	113.120003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218658
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218659
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=CKVYPTIWERNFSU-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016218659
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218660
PEPMASS=563.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=LXFOLMYKSYSZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218660
SCANS=7177
136.062378	333.730011
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218661
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218661
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218662
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=GDFGTRDCCWFXTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218662
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016218663
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218664
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218664
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56.50573	12.111515
57.033672	173.243088
58.065144	2470.190186
67.05526	110.010277
71.074677	51.579411
72.08091	3460.101074
72.087898	135.804016
72.82692	10.395279
74.059975	2737.780029
77.03878	1034.070068
79.054565	90.509766
81.069618	68.751953
84.080803	736.261353
86.097183	82.551247
91.053391	382.18988
93.034203	65.497917
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95.048454	234.060776
95.086128	48.965561
97.02977	59.377823
97.044075	351.959442
98.09655	2247.58374
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100.111862	1317.454224
102.045891	68.476936
103.054146	10326.231445
103.061646	92.463135
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104.107414	19.046305
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115.054276	212.84671
116.106789	1811.865601
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121.06469	229.629364
122.96019	36.979599
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123.950127	20.776354
125.077011	51.056248
133.043823	75.704903
133.055389	12.188783
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135.060669	3596.693604
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135.078949	46.845673
137.074219	32.288052
137.077667	104.933296
147.042877	157.066177
147.059723	78.881378
147.078766	50.764736
149.058899	315.055389
149.07135	91.671585
153.070724	108.651611
159.05899	63.217754
161.076538	91.80378
167.07077	52.838482
173.076767	58.87133
175.075119	96.752518
177.089951	107.009888
183.060867	56.629326
190.122604	36.091263
193.080307	52.6087
193.086716	67.067146
199.091293	73.373695
200.096649	40.260933
215.086395	94.028473
219.10817	45.904011
227.083405	77.527718
245.097549	51.518143
303.138733	163.531967
315.141052	608.6698
332.159668	66.771042
350.175201	610.691589
357.186523	30.242447
374.211731	500.692017
392.223236	6922.042969
392.25174	35.459476
392.288757	28.12789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218665
PEPMASS=397.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218665
SCANS=7182
89.038757	733.55719
91.048805	98.026443
125.015121	51891.558594
125.028252	504.479858
125.645378	22.290897
127.01255	5646.308105
127.024536	62.415283
148.034119	306.770752
149.013229	414.851013
158.976486	335.114563
183.002899	1284.975098
184.999985	223.010788
260.015961	469.219391
294.985168	298.104767
296.981384	256.516144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218666
PEPMASS=539.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1
INCHI=InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)
INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218666
SCANS=7183
44.017658	44.567772
44.049614	951.863159
55.054504	437.607391
56.049328	222.868347
57.07061	154.482712
58.065235	90.001762
61.010654	303.005554
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69.06958	487.910767
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79.055214	40.363026
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83.013168	192.421265
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86.096481	2789.580322
88.022499	69.513596
91.054131	77.502403
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100.039551	178.896332
100.111832	844.892212
101.005867	71.607803
102.036346	40.944206
103.020889	94.437431
105.068748	130.003082
109.103012	79.418304
126.126862	53.324444
131.014633	210.149124
133.040146	31.64823
134.026413	38.752953
141.070175	52.814453
143.084	53.545944
153.068802	158.027985
165.069611	716.480347
166.077438	1770.119141
166.088226	68.699356
166.092484	22.151169
168.094757	97.126152
178.077362	433.560852
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179.100449	48.746868
180.050751	42.119949
180.078156	45.099178
181.091248	127.113113
181.100983	3420.542969
182.118942	56.14571
182.190262	3704.169189
191.085678	584.997925
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195.115753	263.888611
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203.071121	83.038353
207.081131	1019.613281
207.101685	77.394905
208.078278	58.440723
208.088028	4167.79834
208.100296	21.139278
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208.115479	26.760584
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218.080292	43.482155
218.09613	10818.686523
218.116745	78.653755
219.117294	328.47702
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233.121017	15.877967
236.105835	160.449799
238.121231	191.078918
244.109329	33.168518
244.114868	35.201271
245.09729	34.273586
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246.090744	112.272736
246.127563	109.110649
247.112366	103.615227
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254.112991	45.758301
254.119202	87.695137
255.083359	481.410187
262.122314	59.044579
264.101685	3102.188477
264.117157	34.058712
265.123291	40.062172
265.140533	17.404501
266.096375	103.542587
269.098755	123.088211
275.097534	36.242172
277.109406	456.948914
280.167816	163.588928
282.112671	5504.309082
283.10614	84.550529
283.138306	21.164515
284.146362	34.10659
290.118073	320.378265
308.127167	143.709549
310.126648	14.417074
310.138306	106.755829
310.144226	59.113972
312.132416	41.819557
312.14035	250.985489
323.098999	1399.476685
328.137207	57.555218
338.121887	273.577454
356.129303	65.970604
356.133789	315.260864
390.270477	22.240479
390.278931	237.240204
408.282745	21.232426
408.292938	83.470726
539.308167	14.469339
539.330811	6265.361328
539.365173	60.149986
539.407837	17.043419
540.389587	17.084774
541.363342	31.813629
542.332886	35.391945
542.584839	10.169727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218667
PEPMASS=465.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pimetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1
INCHI=InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3
INCHIAUX=GVHKSMYWAFEEBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218667
SCANS=7184
30.522463	83.998055
74.0158	262.670441
74.02832	69.240845
75.023239	196.302475
92.050201	119.539093
93.034775	117.084328
93.057526	3594.669189
94.052574	110.330826
94.065071	374.619598
110.999817	11338.585938
111.014511	89.501358
112.996674	1796.553223
124.020996	229.877304
126.037292	4757.382812
129.010223	997.111389
131.006241	170.198822
138.994568	125824.84375
139.007675	5017.671387
139.103699	22.66922
139.272888	52.24807
139.729614	44.673145
139.822662	24.205162
139.921783	49.892818
140.033188	20.211288
140.549164	37.40414
140.963516	38.277954
140.991455	16697.144531
141.220276	18.734482
159.06897	376.686066
174.047256	14.753344
174.091263	9865.067383
202.085144	106.186096
264.023743	472.70697
265.029144	113.504333
265.294006	21.395657
312.067505	196.158676
312.078705	2636.2854
465.102417	472.740173
466.106873	82.283691
466.123413	97.332977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218668
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isavuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=DDFOUSQFMYRUQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218668
SCANS=7185
70.040161	7478.151367
82.039757	3038.947998
116.049545	2620.125244
127.035248	68336.640625
133.010666	997.452454
154.046158	3399.845947
155.030365	6241.106934
159.012726	607.839966
160.021439	3776.085938
165.050125	173.556992
169.056641	562.629639
170.042221	215.111267
172.021378	153.801895
183.064865	85.805977
187.035339	248.483658
197.051392	2323.609619
200.040588	845.704651
213.048203	6436.053711
214.04129	208.232956
215.063797	10382.140625
215.07489	63.998642
224.062805	53333.515625
224.081726	434.921326
224.945526	43.74966
227.065323	396.96405
351.076172	2760.14209
369.042023	153.909103
369.086945	13752.915039
371.082886	426.827698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218669
PEPMASS=378.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ronifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1
INCHI=InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3
INCHIAUX=AYJVGKWCGIYEAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218669
SCANS=7186
37.008282	166.365814
39.023315	1455.856812
41.038895	3960.468994
41.049232	14.698986
50.014969	253.407867
55.018158	1550.037964
57.032276	97.10759
69.033539	20346.193359
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78.033951	16449.164062
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80.049919	2768.264648
92.04863	569.8479
93.033142	182.537476
96.044121	171.225571
105.069733	436.246613
106.028549	56197.425781
106.040871	455.332672
106.144554	31.516201
106.708405	112.526588
111.000328	1478.65271
112.996162	264.075439
113.059738	28863.996094
113.812546	23.612911
120.080383	373.719513
124.039139	49869.824219
124.051979	674.584656
124.964142	29.698986
127.075104	16088.8125
128.046997	74.602028
128.083176	39491.582031
128.097229	171.645645
129.009903	3539.839844
139.006134	365.074707
141.010101	1844.425903
141.046021	298.440033
149.083633	94.698982
164.070541	15746.317383
169.04184	4658.139648
169.051865	195.495392
171.038788	1074.600342
180.065292	5144.213379
182.066711	99.913681
182.081406	6266.504883
197.036011	272.784576
223.123688	532.117737
251.112671	1261.445557
255.078674	517.999023
378.111267	229.612915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218670
PEPMASS=479.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 590735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1
INCHI=InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
INCHIAUX=ILUPZUOBHCUBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218670
SCANS=7187
44.980232	419.987396
59.049484	179.808167
69.987549	142.512375
70.994644	641.308655
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72.003105	1469.365112
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172.03685	1194.032104
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221.049301	182.640442
243.033737	645.719482
244.038681	2834.760742
270.019867	487.744263
286.038635	905.080933
287.044769	2636.187256
289.041138	70.0
392.080322	2574.05127
393.088043	29639.962891
393.143799	26.737007
393.334656	43.708233
395.114197	122.22702
433.121246	209.646667
479.12384	2360.01709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218671
PEPMASS=373.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amidepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21
INCHI=InChI=1S/C20H24N2O3S/c1-3-22(4-2)13-19(23)21-20-16-10-6-5-9-15(16)14-26(24,25)18-12-8-7-11-17(18)20/h5-12,20H,3-4,13-14H2,1-2H3,(H,21,23)
INCHIAUX=FSQJFCZVACUULT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218671
SCANS=7188
58.065361	2758.911865
77.038582	283.996704
84.081512	105.830048
86.082329	69.847267
86.096329	39622.011719
86.106506	510.894897
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105.034142	239.532974
105.041573	83.043144
109.011024	345.784637
115.053139	47.586922
121.009789	225.154816
133.028244	1009.280334
133.037384	72.628754
134.018494	76.770828
135.999237	78.874901
152.06282	172.310928
153.070541	310.869659
164.060852	65.760696
165.069977	1622.247803
165.079758	118.040413
166.077927	1450.244751
167.084763	1670.335083
172.029358	65.382851
177.069702	682.415283
178.077209	1837.2146
179.085403	5361.750977
181.064835	805.717773
184.0327	1076.755615
193.064713	380.552063
194.072418	3030.342773
195.02652	10.808217
195.080399	5225.871094
196.434464	27.305206
197.042297	10706.946289
197.056839	57.895435
199.03952	67.449135
213.037598	605.949097
215.051147	76.397087
224.027069	75.918098
225.036728	3563.690674
241.031433	277.987762
242.987854	18.518785
243.036972	41.974709
243.04686	9189.204102
245.044495	161.107513
373.159943	224.848648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218672
PEPMASS=310.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nerisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1
INCHI=InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3
INCHIAUX=WWQDEXGFYVSTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218672
SCANS=7189
66.0467	197.468628
77.038643	140.376724
89.039452	80.88121
91.054344	189.75383
92.050301	120.074699
93.057335	2263.186035
103.040802	282.419525
105.056854	222.459946
106.065697	378.375427
108.069122	468.136139
115.040451	201.807465
117.071014	104.867851
118.053604	172.820724
118.064827	349.279541
119.058662	761.070862
120.081833	105.828438
130.03125	152.919998
131.03627	664.123535
131.07225	86.194565
132.044449	1979.19165
145.065216	158.936401
145.078033	193.909393
146.05835	995.89801
158.044296	137.78511
158.055695	42.27013
160.03981	876.087891
160.050766	74.245331
161.083359	296.582947
176.070419	4679.507812
176.084763	27.773241
180.080521	76.874146
195.091156	1378.062256
203.081314	88.431274
208.100601	559.703369
211.08728	358.511749
222.105408	164.115173
223.086151	888.199402
224.093582	909.078857
236.102249	69.428505
236.114944	112.777557
238.109436	2700.970215
240.084518	76.407791
249.125488	86.47995
250.12413	152.978027
251.079819	167.971436
251.115997	291.5242
253.097214	5095.522461
263.118713	173.67688
266.117249	203.225128
266.128662	1545.527344
267.139069	163.09198
269.129242	6215.211914
278.096985	156.012619
278.128265	533.465088
279.113892	1833.237915
280.138367	120.063065
293.128082	696.217407
294.124847	5608.852051
310.155182	8231.40332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218673
PEPMASS=378.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULFINALOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
INCHI=InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3
INCHIAUX=PAQZZCOZHPGCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218673
SCANS=7190
44.048668	72.0
44.979168	123.0
56.049515	328.0
65.038689	100.0
66.129997	142.0
77.037628	140.0
85.01236	135.0
91.054901	697.0
92.182297	45.0
92.194359	43.0
93.055946	94.0
93.069588	135.0
105.634171	11.0
106.042168	286.0
106.065613	96.0
109.033195	52.0
117.055725	107.0
118.065163	155.0
119.049034	595.0
119.08828	72.0
121.064423	11287.27832
121.074516	205.0
121.647079	12.0
121.86544	18.0
121.962555	16.0
122.018066	68.0
122.056236	11.0
123.0438	140.0
123.123947	13.0
123.308754	26.0
132.044144	135.0
132.058594	63.0
134.05957	348.320007
135.026016	120.0
136.021881	248.0
146.059601	324.0
147.078766	129.0
147.086395	123.0
151.958542	23.0
153.036453	255.0
162.092911	109.0
162.098907	61.0
163.02005	100.0
163.112305	109.0
165.021439	104.0
165.036041	1461.0
166.525925	11.0
168.025162	295.0
180.048904	199.0
182.043823	59.0
183.032684	311.0
183.046158	931.332581
185.054688	109.0
190.122879	311.0
198.058212	378.0
208.078354	129.0
211.067001	680.114197
213.059601	148.0
226.090256	1013.210938
226.097015	134.370575
345.133423	59.0
360.156708	14.0
382.311523	11.0
387.463348	11.0
749.869019	11.0
1150.708618	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218674
PEPMASS=442.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GGTI-2418 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1
INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)
INCHIAUX=COLCNDRDBCLVOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218674
SCANS=7191
25.363085	11.0
44.049709	115.0
72.044945	89.0
86.098999	95.0
91.054802	65.0
95.060364	4188.683105
96.488373	57.0
107.104973	11.0
120.080811	318.0
144.077133	38.0
145.708664	23.0
146.095673	113.0
162.092911	77.0
163.122681	638.0
173.080017	183.0
175.122147	87.0
191.118561	172.0
195.118561	38.0
201.124817	106.0
217.097336	82.0
218.095871	153.0
257.16098	115.0
257.175812	252.0
267.159607	90.0
268.434418	11.0
274.195618	91.0
275.646118	11.0
285.171143	288.0
302.177551	118.0
416.49176	11.0
678.863953	11.0
1069.075684	20.0
1203.53479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218676
PEPMASS=343.996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218676
SCANS=7193
22.63434	11.0
55.061218	106.0
69.070168	102.0
81.069618	120.0
138.124237	98.0
139.289581	51.0
152.943649	91.0
153.126297	93.0
188.107468	11.0
241.792297	11.0
302.207581	11.0
646.409363	11.0
814.710999	11.0
848.295776	11.0
1134.230713	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218677
PEPMASS=322.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218677
SCANS=7194
76.018021	275.51239
111.995705	621.765686
118.039543	157.299637
127.005936	445.337799
129.02063	158.198059
130.039398	64.268219
136.98909	675.157532
138.01088	241.676544
138.99646	131.806442
154.01474	443.310028
164.984741	459.725677
179.061111	141.943832
203.037094	334.020721
206.069626	80.947609
215.036942	71.268677
216.048828	144.494812
230.04718	2804.839355
240.029633	293.639252
242.020874	123.235313
248.997055	499.261932
250.995743	203.455994
257.035248	393.072174
258.050842	63.218243
266.024384	458.608368
269.023529	44.789444
269.033691	692.08728
276.991669	513.056213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218678
PEPMASS=321.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
INCHIAUX=HPNSFSBZBAHARI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218678
SCANS=7195
55.016941	142.0
65.038689	67.0
77.038406	21.0
79.053032	101.0
79.501923	124.0
81.069618	130.0
91.054146	802.734985
91.081779	11.0
92.033066	30.0
97.064682	105.0
103.054314	1385.0
109.067642	119.0
118.034828	88.0
118.908379	11.0
121.064011	100.0
123.078644	116.0
131.046204	99.0
131.607758	55.0
131.732101	13.0
133.060379	96.0
135.08078	124.0
147.076874	126.0
149.058701	125.0
159.043625	2624.0
159.055878	95.0
159.829315	12.0
177.05484	244.204346
187.038406	46.0
189.088867	89.0
195.065903	38.0
200.061539	60.0
202.079269	74.0
207.063812	3682.87207
207.086502	100.0
207.627029	35.0
209.141541	15.0
216.117249	83.0
255.062225	136.0
261.135529	114.0
268.105133	108.0
275.120026	127.0
275.134369	184.0
285.112	192.0
339.912933	11.0
373.384827	11.0
633.852539	11.0
676.606934	12.0
729.214355	11.0
733.019409	11.0
744.922668	11.0
877.377991	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218679
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218679
SCANS=7196
42.033314	91.574966
43.018364	621.703613
54.034492	162.186508
54.046608	94.96788
56.049484	260.783142
58.065937	100.187965
68.049889	770.499817
70.065086	570.337769
72.081177	410.75946
74.060371	239.585663
79.054695	50.699333
80.049202	201.552902
82.053467	45.750065
82.065056	1287.279297
82.717522	14.622245
83.059555	222.236618
84.068115	428.68869
84.080849	858.937561
87.04406	7298.876465
87.051682	40.671497
88.075943	73.25193
91.054337	45.594444
94.065178	200.914337
96.068314	27.104078
96.080727	1365.23999
97.075974	5386.535645
97.087654	453.77124
97.092468	19.248459
97.780884	29.323557
98.083878	488.15802
103.054153	123.316833
108.081039	175.393173
109.075844	40.013756
110.084282	569.975037
110.095451	367.496765
110.106567	49.318569
113.106895	123.493164
115.055336	54.403305
116.071007	243.408554
123.091766	267.677917
123.108887	33.567738
124.099472	596.206543
124.110565	60.543209
128.062881	301.101196
130.085068	83.117737
134.095047	28.811733
137.107727	353.297089
139.122864	1050.054321
142.087067	402.904846
143.118347	102.468765
151.123566	88.381599
152.130554	468.370758
159.028152	12.351424
162.02124	162.587845
165.069855	80.958023
169.095566	117.034111
170.105057	3235.219482
170.115295	41.017513
170.121048	35.348122
171.124435	28.726038
183.112289	72.668877
185.129074	393.412537
202.077393	85.674347
203.084412	205.653519
210.046753	135.318604
211.145538	223.046448
221.040833	1033.470093
231.002655	2441.860107
234.04953	95.348228
235.057983	887.877625
236.065216	1429.832642
236.085983	38.285225
237.061539	32.545704
238.054779	385.481293
240.049606	88.247696
245.018402	221.420303
256.012024	137.208069
258.002899	26.869205
270.996552	39.324123
271.03479	4353.928223
273.031006	569.504944
273.049988	1554.238281
273.085419	52.779819
274.065247	14.488615
328.090118	220.566895
329.099487	31.639458
355.101624	318.26886
356.111053	4031.825684
356.132263	41.904949
358.123779	28.976517
383.122437	67.275421
383.135345	538.746399
385.129852	34.998917
401.1474	78.405273
443.156097	4509.48877
443.190063	17.364941
443.493866	14.171953
444.165619	56.815704
444.190338	41.013405
445.150421	536.606079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218680
PEPMASS=465.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218680
SCANS=7197
84.080475	24.862452
112.100807	27.527885
128.059082	22.726288
221.041946	50.980373
231.001404	34.922295
233.000626	21.386305
235.054535	24.647758
237.070358	35.035027
271.033569	468.411163
273.035309	80.959648
383.134003	324.996185
465.137573	75.859741
467.126099	23.945749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218681
PEPMASS=410.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218681
SCANS=7198
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410.119751	74.955299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218683
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016218683
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301.165924	41.343296
319.167725	143.350143
325.175201	55.301113
337.180542	102.506966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218684
PEPMASS=523.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropesin [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1
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INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218684
SCANS=7201
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218685
PEPMASS=528.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropesin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1
INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)
INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218685
SCANS=7202
45.033958	125.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218686
SCANS=7203
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322.140564	65.483475
322.148102	20.533564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218687
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=LXFOLMYKSYSZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218687
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218688
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04217903 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1
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INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218688
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345.144226	485.368927
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218689
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FSQJFCZVACUULT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218689
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243.06691	92.745712
244.964554	28.801237
245.042236	211.726868
373.15625	854.250488
373.171814	85.138786
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218691
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016218691
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016218692
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016218693
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016218694
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016218695
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174.108139	158.753357
175.033981	10.646313
264.024536	895.156433
264.033783	75.53688
312.080566	2259.841553
313.090179	184.420578
314.073669	312.505981
465.107697	364.946838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218696
PEPMASS=479.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILUPZUOBHCUBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218696
SCANS=7213
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433.132538	71.378784
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480.202515	82.0
480.588043	93.0
481.118439	89.0
481.373383	36.0
688.943115	67.0
879.710144	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218697
PEPMASS=438.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isavuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDFOUSQFMYRUQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218697
SCANS=7214
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223.973419	82.902191
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341.090576	87.599518
351.076416	2631.4104
369.086853	16332.196289
370.11377	66.31337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218698
PEPMASS=378.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ronifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1
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INCHIAUX=AYJVGKWCGIYEAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218698
SCANS=7215
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250.10582	424.368134
255.079544	198.723984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218699
PEPMASS=310.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nerisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1
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INCHIAUX=WWQDEXGFYVSTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218699
SCANS=7216
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310.155121	11008.186523
310.172211	129.722427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218700
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SMILES=COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
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INCHIAUX=PAQZZCOZHPGCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218700
SCANS=7217
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218701
PEPMASS=322.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218701
SCANS=7218
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304.989502	149.753799
322.017334	65.602097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218702
PEPMASS=343.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218702
SCANS=7219
27.572681	11.0
39.104027	11.0
43.017876	99.0
46.065617	185.0
47.308296	11.0
57.96468	11.0
68.997566	94.0
74.931992	94.0
79.021477	80.0
80.976883	11.0
88.233109	11.0
101.068619	88.0
105.030418	116.0
109.101189	98.0
116.06118	11.0
119.087387	142.0
132.084778	98.0
134.565628	11.0
164.077682	92.0
185.132858	98.0
241.684219	12.0
327.120483	57.0
342.209625	11.0
390.808807	11.0
521.049438	11.0
681.271973	11.0
693.063477	11.0
993.90863	11.0
999.124451	11.0
1177.781616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218703
PEPMASS=392.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flusoxolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
INCHI=InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3
INCHIAUX=CYCXZGUVPDRYLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218703
SCANS=7220
39.023533	48.101967
41.038971	130.803009
43.01738	50.097534
43.054512	324.391052
44.049603	143.922043
51.023216	95.867989
55.018211	136.537018
56.049706	3397.537354
56.055126	111.55835
57.033382	63.503914
58.065147	2040.242676
59.069904	50.854
60.081017	53.884029
65.039406	80.954041
67.054398	76.972984
72.080864	3438.88208
72.087524	199.397568
74.060005	2558.380859
74.070801	67.850136
77.038986	1218.50061
79.053391	67.662933
81.034454	39.750195
84.080833	740.894409
86.098274	132.270233
91.05368	324.761993
93.033638	60.775295
93.070557	142.578186
95.030807	53.726997
95.050209	150.779282
97.044884	175.498688
98.096413	2048.006592
98.104439	32.131702
99.043587	37.041733
100.112564	1277.171265
102.047058	62.459179
103.054092	10112.666992
103.062019	194.609528
104.005997	11.974322
104.076431	22.590958
104.271828	15.311362
105.044365	87.418991
107.049011	78.184502
109.028221	155.33757
109.044273	479.080505
115.054459	311.245941
116.107338	2283.027588
116.116615	28.667307
116.12072	60.782539
117.070168	119.848228
119.050041	92.07206
119.084404	72.107399
121.043144	95.261902
121.064873	180.057571
122.919533	29.660406
123.007195	33.700451
123.04406	661.182068
123.05201	48.961536
123.060402	19585.912109
123.067787	52.218655
123.074524	130.984711
123.239105	17.717575
123.553894	16.432533
124.027458	18.054811
124.086235	15.435304
124.286461	11.469215
131.049362	57.745396
132.058121	31.839655
133.044952	160.854797
135.045807	66.62603
135.060715	3352.140381
135.079285	30.585979
137.06012	51.952778
137.07666	270.535889
147.043488	98.241402
147.062149	79.169312
147.081406	57.853645
148.061432	11.454851
149.059418	419.116638
149.06636	21.188211
149.074234	68.714874
149.078003	132.76236
149.097137	29.590034
151.075607	39.70443
159.060913	121.470451
161.074188	33.485462
165.072632	71.495125
167.069077	33.149422
167.072418	103.275993
167.086853	51.340721
171.060486	28.727562
173.074799	125.519386
175.075699	144.133041
177.090912	82.16391
179.087448	50.017429
185.075394	67.405464
193.086029	194.199051
199.093994	82.653038
217.101135	55.944145
225.114319	33.415195
227.081894	69.766426
243.082047	40.657185
243.119171	47.119949
245.097992	96.815544
256.091797	75.658058
270.104584	52.649288
271.114136	34.362469
289.122925	69.812393
297.129089	30.66003
303.133606	11.575237
303.141785	89.414909
304.14151	37.786964
315.140259	744.82251
315.15271	10.419875
350.168518	32.182896
350.177429	538.28302
350.188873	46.616711
374.21344	305.970947
392.223328	6534.251465
392.244141	104.486153
392.258301	17.708397
393.992798	12.686483
394.234833	24.059011
394.270935	26.548237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218704
PEPMASS=321.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
INCHIAUX=HPNSFSBZBAHARI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218704
SCANS=7221
50.714161	25.174044
65.038673	155.582245
77.038391	328.949982
79.054482	53.598682
81.070183	132.337784
91.05442	751.856018
93.067986	43.901211
103.054924	986.533081
103.065567	65.111115
105.070663	53.712448
117.034355	90.67955
131.048676	340.275208
149.059784	42.145958
159.044205	1582.338013
159.053055	16.658699
165.019226	28.55287
177.054657	170.233246
195.067932	81.629379
207.036697	23.527031
207.06601	2590.814941
207.075043	43.80019
223.061493	32.956867
275.124329	34.699383
275.13147	60.1063
285.111633	39.180042
303.121094	34.847546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218705
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218705
SCANS=7222
42.034645	54.371895
43.018349	531.548523
56.048573	220.922821
58.065075	239.099625
68.049591	519.563049
69.044952	58.368198
70.064873	493.239166
74.060532	280.546967
80.049019	147.931152
82.053009	46.092529
82.064857	1196.216797
83.062302	102.761131
84.080833	611.226685
87.044083	5896.027344
87.051804	61.938061
88.074234	54.568562
88.26651	23.632893
94.065147	223.631287
96.081032	1448.202515
96.934357	44.032383
97.076241	4971.859863
97.083084	138.860306
97.089851	127.599991
98.075745	63.879658
108.082138	73.327347
110.083229	341.138
110.096321	535.446289
116.071442	228.705643
122.096992	49.954956
123.091133	285.039551
124.10025	629.965637
124.111046	87.627724
128.063232	298.836365
128.094482	58.95697
137.108353	82.408615
139.122498	756.202332
142.086655	365.69101
151.122635	73.077339
152.130615	278.397034
162.023224	96.964119
169.097061	143.72316
170.104996	2985.796143
183.112823	125.028503
185.128448	592.102844
192.988571	66.927818
199.144287	72.702705
202.076569	30.803379
203.083511	37.441566
210.047882	193.795746
211.142365	417.81308
213.162003	26.964417
221.043747	577.63501
231.002533	2298.154541
233.001648	256.473938
234.048691	80.609886
235.057739	837.682739
236.065262	1155.773193
237.074966	107.653542
238.05574	208.377869
245.016785	184.812302
257.011841	57.301174
269.019806	67.817177
271.034302	3536.229736
273.031677	607.683777
273.050446	1505.328857
275.044556	144.374695
328.094025	191.442215
330.088043	59.746826
355.09549	94.06601
355.106293	133.812744
356.110718	4305.452148
383.13446	407.622803
385.129486	66.989403
401.147217	55.896011
443.15509	3801.953369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218706
PEPMASS=410.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218706
SCANS=7223
42.033611	73.045921
75.023628	27.001173
78.041992	23.375444
89.038002	56.235352
91.054581	128.919403
97.063957	24.864252
101.037567	74.696053
103.054939	499.784119
105.033562	114.111237
115.054863	204.682602
116.049461	235.050735
116.058037	39.30788
118.064941	114.911339
125.095634	30.673248
128.049835	115.631371
129.032715	78.613708
130.028229	671.026794
130.04068	92.436005
130.065491	40.494926
132.057999	24.854086
133.062866	121.2314
142.065018	274.426392
143.061035	824.954285
144.045029	50.865433
144.080536	21.906727
145.052368	112.00795
146.059723	1837.102661
147.081741	27.161633
160.075623	126.459824
161.070496	1379.397827
162.075668	58.317242
170.05867	49.948929
187.08667	12750.904297
187.101486	87.330872
187.10968	19.985451
188.07048	20.890881
188.91658	13.806258
223.094894	23.461483
237.1091	37.090004
409.21637	10.595439
410.110809	25.373343
410.121124	24.189932
410.226105	26.096579
411.236938	17.935991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218707
PEPMASS=432.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218707
SCANS=7224
93.070229	33.053642
187.0867	121.809685
432.095062	70.648659
432.099121	139.721756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218708
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARAMETHASONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3
INCHIAUX=HYRKAAMZBDSJFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218708
SCANS=7225
43.018028	372.783813
81.06945	85.400253
91.054703	301.0354
93.070229	227.340332
95.085625	181.499374
97.066223	78.08091
105.069572	334.277618
109.064323	117.694565
119.085899	242.292786
121.065048	852.676392
121.100311	99.602531
133.061386	109.648544
135.078171	229.079651
143.08783	115.886978
145.064621	261.189636
147.079071	353.350189
157.102097	93.913528
161.095963	260.997223
171.079483	638.810181
173.097015	177.242737
191.084579	82.213402
197.093933	73.602531
209.096542	176.981537
219.116119	145.192413
221.115067	98.18129
222.10051	121.18129
223.11116	400.773956
235.11496	165.951202
237.1306	251.559937
248.121292	79.299873
261.122284	95.735016
263.143219	122.094818
277.159546	145.020981
286.136169	49.089252
287.183899	44.965107
319.170135	80.089256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218709
PEPMASS=506.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropesin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1
INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)
INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218709
SCANS=7226
43.018257	94.156807
55.054329	114.10257
75.023109	113.542854
79.05471	356.963806
91.055237	41.201618
95.085625	72.766243
103.054436	2587.525635
103.064018	74.913322
105.070961	63.546982
107.048676	1020.900696
109.102661	74.410538
110.999382	2290.427734
112.995605	423.496277
121.063728	56.873062
123.080284	71.612282
129.009674	211.649277
130.064499	68.135361
131.050003	186.001068
131.059525	38.955517
131.077118	45.747334
138.994461	19043.083984
139.00473	161.411713
139.008286	635.064819
139.018066	29.09273
139.188629	10.62994
139.978546	11.968774
140.991486	3319.463379
141.016754	47.16156
159.067947	93.834045
160.073029	68.969978
174.09166	3296.435547
174.100891	66.055283
181.082474	39.30862
193.082031	43.46542
209.080017	15.21373
276.138702	130.104263
312.07901	614.017151
447.30658	53.012119
505.34259	126.381912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218710
PEPMASS=563.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pinometostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3c(cc(C(C)(C)C)cc3)[nH]2)C1
INCHI=InChI=1S/C30H42N8O3/c1-16(2)37(13-22-25(39)26(40)29(41-22)38-15-34-24-27(31)32-14-33-28(24)38)19-10-17(11-19)6-9-23-35-20-8-7-18(30(3,4)5)12-21(20)36-23/h7-8,12,14-17,19,22,25-26,29,39-40H,6,9-11,13H2,1-5H3,(H,35,36)(H2,31,32,33)
INCHIAUX=LXFOLMYKSYSZQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218710
SCANS=7227
39.623558	11.0
50.631779	11.0
84.043457	114.0
94.656891	11.0
97.066536	112.0
98.135628	11.0
109.063248	54.0
122.09687	110.0
133.449219	11.0
136.061768	774.0
138.127014	117.0
172.097946	72.0
187.12355	69.0
187.130005	92.0
188.130875	309.0
207.9319	40.0
208.008911	26.0
214.204346	11.0
242.412247	11.0
255.184738	170.0
255.199448	115.0
267.43103	11.0
293.169769	74.0
314.258911	132.0
326.243073	79.0
326.259521	1034.377563
326.285614	77.0
327.481079	42.0
327.870575	15.0
340.275757	122.0
342.157104	11.0
391.871338	11.0
392.266296	112.0
428.286957	68.0
428.292694	57.0
428.297546	89.0
431.894531	20.0
474.697998	11.0
492.059387	11.0
563.324951	64.0
563.34491	125.0
593.296326	11.0
639.884644	11.0
696.216858	11.0
719.431824	11.0
724.445129	11.0
845.741699	11.0
935.747681	11.0
1113.670654	11.0
1182.82666	11.0
1288.598145	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218711
PEPMASS=373.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04217903 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCn1cc(-c2cnc3nnn(Cc4cc5cccnc5cc4)c3n2)cn1
INCHI=InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
INCHIAUX=PDMUGYOXRHVNMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218711
SCANS=7228
89.037537	298.731812
91.053123	99.678238
114.831848	64.181381
115.05423	5801.17334
116.049065	1888.680298
118.039352	164.929062
130.065933	218.378616
140.050949	192.455856
141.056976	4383.729492
141.955688	16.842264
142.065292	102269.984375
142.079239	1113.675293
142.412415	76.521721
143.059769	272.759674
143.514542	11.239749
143.817368	19.701887
144.056091	387.763519
144.422867	13.719246
144.632919	23.397486
145.051132	456.03949
146.054916	108.965279
155.061234	263.473206
216.092529	79.438492
301.121918	462.017456
327.135529	104.548935
345.142273	357.980713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218712
PEPMASS=373.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amidepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)NC1c2ccccc2CS(=O)(=O)c2ccccc21
INCHI=InChI=1S/C20H24N2O3S/c1-3-22(4-2)13-19(23)21-20-16-10-6-5-9-15(16)14-26(24,25)18-12-8-7-11-17(18)20/h5-12,20H,3-4,13-14H2,1-2H3,(H,21,23)
INCHIAUX=FSQJFCZVACUULT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218712
SCANS=7229
42.931358	51.019066
58.063816	4535.023438
58.071411	233.877762
65.037552	164.110443
77.037338	436.515564
86.050072	81.626366
86.060509	54.72522
86.096031	61585.890625
86.107285	655.118042
86.290985	20.078146
86.359398	19.035416
86.365318	53.927006
86.371483	20.291597
86.517281	26.658508
86.641579	10.94383
86.778076	19.210926
86.794762	24.222094
86.906982	33.930897
87.068321	41.130394
87.091156	121.950432
87.253342	17.614359
90.046181	124.088936
91.053726	418.743011
105.033005	675.976868
109.010239	589.568726
115.053841	108.204941
118.039734	173.64003
121.009911	706.822266
129.102478	82.222382
133.02832	2456.101074
134.019684	96.17733
137.005508	244.696304
138.010742	35.768345
139.055191	52.271099
141.069809	70.750343
142.064407	207.690262
147.027237	78.585907
151.05275	99.220215
152.062592	390.240479
164.063202	109.740456
165.069351	2983.274658
165.078461	189.841568
166.065338	30.134251
166.086517	94.366371
166.101456	69.995979
167.165283	16.988031
168.101105	54.830112
171.024841	88.055542
177.069366	765.019958
178.077591	2123.310547
178.09465	48.947735
179.085358	7186.71582
179.096664	230.104797
180.098694	49.111916
180.106537	10.114202
181.063766	1153.524902
184.034058	1267.953003
185.592194	47.567867
193.06488	633.786804
193.076096	62.619713
194.072586	4210.54834
194.093018	104.540382
195.080261	7106.097656
196.034805	117.770973
197.029495	97.782806
197.041992	13202.451172
197.05481	21.964464
197.063156	73.672546
198.107498	14.577813
198.23056	32.249752
199.038376	186.330383
199.055435	276.136688
200.063736	64.676003
212.128555	31.367552
213.036728	1344.939697
215.032486	88.230423
215.05365	203.327881
216.050949	26.657593
224.023438	96.461105
224.029907	200.462311
225.036606	4340.241211
225.050568	99.05352
225.897995	21.339396
227.033401	201.736053
241.032684	534.195801
242.860535	11.084262
243.047562	11042.666016
243.0634	135.635529
243.075394	35.150913
244.037735	28.178997
244.056122	201.071976
244.069641	66.395493
245.036972	65.92952
245.044678	177.662292
373.158173	498.138245
373.165771	46.150856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218713
PEPMASS=396.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinagolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(cccc3O)CC21
INCHI=InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3
INCHIAUX=GDFGTRDCCWFXTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218713
SCANS=7230
34.883595	73.647835
42.031105	99.774193
43.015438	58.042095
43.051971	281.447083
44.047813	1151.209839
55.016785	191.655914
56.04808	576.399048
58.063477	367.757019
68.048401	99.238472
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72.080193	2649.62207
74.09581	370.002838
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80.048882	531.960388
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84.079262	211.571136
86.095322	213.345139
91.053642	479.255676
93.068619	53.332016
94.063797	200.72644
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100.099579	80.28952
100.111626	75.257355
101.107857	251.356781
105.070145	211.847504
107.048134	524.139771
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109.006691	1478.051147
110.096268	446.310883
112.111931	1433.213745
112.211388	15.494447
113.106354	271.818329
115.053307	586.578613
117.069763	1728.259155
118.076454	37.471916
119.085533	41.317677
121.006378	3314.265625
121.05793	112.634712
121.065292	75.500626
121.395607	14.936954
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123.004463	53.303768
127.053947	1910.875
128.056488	30.80661
128.078171	27.538712
128.12384	13.44066
131.048584	704.204102
131.085052	848.390259
133.06456	527.600586
135.023254	85.831192
137.038208	211.515991
139.054428	47.030334
141.069672	724.861206
143.085678	527.224792
144.056992	967.647827
145.06517	11183.746094
147.082016	556.115051
151.053635	1882.152466
153.069031	390.966003
155.060028	473.864227
157.065399	1373.784546
157.076477	24.549454
157.099564	172.386063
158.07515	89.737617
159.080658	3504.068115
160.075821	182.922775
161.096436	1218.274536
161.134979	20.519381
163.054245	1082.029785
165.069458	110.030983
166.074585	79.589516
167.08757	93.83371
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170.07402	103.345749
171.080383	2723.462158
171.09613	121.665764
173.097778	170.07637
177.072418	99.776138
183.080978	162.327393
185.082581	271.703613
185.096146	1618.264648
186.091614	816.564209
188.106567	4029.834717
190.123276	64.189217
198.091202	66.025085
199.099091	69.654106
200.107941	498.684082
201.119553	88.292297
202.122726	4791.530273
202.388214	10.329524
204.140015	50.662537
216.123901	59.50132
216.136887	407.949249
228.138031	1107.459351
229.147034	84.830963
230.153503	1467.901367
242.153442	816.968994
244.169937	2378.792236
257.163727	230.054489
259.179199	811.230774
323.141968	32365.552734
323.162903	218.313934
324.114197	17.21566
324.664246	14.873331
324.910492	19.210049
325.128143	46.700119
325.151794	77.381348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218714
PEPMASS=288.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cycrimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1
INCHI=InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
INCHIAUX=SWRUZBWLEWHWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218714
SCANS=7231
39.01976	87.0
40.706642	114.0
41.082321	105.0
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42.031452	285.0
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79.717606	11.0
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86.333862	88.0
91.054375	185.0
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98.495377	60.0
98.677834	59.0
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100.087006	15.0
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111.607155	11.0
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121.951134	11.0
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145.065781	88.0
161.64447	11.0
201.088425	20.0
256.359924	11.0
337.189941	11.0
476.465363	11.0
564.742371	11.0
594.597778	11.0
647.791199	11.0
741.897705	11.0
762.625671	11.0
853.762817	11.0
946.559509	11.0
1001.068054	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218715
PEPMASS=392.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flusoxolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
INCHI=InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3
INCHIAUX=CYCXZGUVPDRYLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218715
SCANS=7232
41.036022	66.501556
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135.044571	54.855553
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136.040527	50.998112
136.780884	16.454599
137.07605	116.706711
147.04361	12.990683
147.062515	77.081665
147.081482	132.909027
149.059235	427.111053
153.054825	49.346058
153.070602	32.220146
164.073166	77.043755
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167.070572	208.033615
173.075958	54.134857
173.080551	84.678749
175.076096	167.890274
177.090103	14.508161
178.102646	43.409122
179.085556	55.955669
193.085159	60.463474
196.068161	75.984184
199.092346	107.32814
203.087448	38.520573
215.083344	29.985689
217.102676	60.528488
219.09935	65.925613
227.083923	68.796967
228.094589	35.53326
244.087769	26.573336
245.096191	130.18927
271.115662	57.542248
303.13974	73.68676
315.13858	782.047913
316.161591	52.57262
350.175842	835.085388
351.189178	26.623632
374.213318	621.022949
392.223022	6055.525879
392.532837	18.983355
393.934418	22.263395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218716
PEPMASS=397.01
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(CSC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=AFNXATANNDIXLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218716
SCANS=7233
44.97718	41.73077
69.044525	160.434601
69.669037	14.543901
79.020767	40.746948
89.038033	312.562347
90.045326	134.510361
91.05349	42.090031
98.999023	203.082947
99.043556	88.594383
101.057892	24.058739
121.066444	39.742882
125.005051	62.105885
125.015289	27830.164062
125.026268	230.607208
125.030159	90.112808
125.095238	14.382655
125.70639	12.343144
125.728912	18.159981
126.218811	12.463861
126.319946	16.305168
126.414413	14.122201
127.012138	3459.273926
127.113983	33.097462
148.035004	128.764297
149.015442	423.293335
149.037643	89.673019
158.97728	232.782135
172.9935	83.82901
183.004089	597.018738
185.000381	113.142258
209.080856	42.616997
247.009079	62.604496
260.014008	270.336884
294.983673	232.07663
296.982117	218.222244
395.225433	32.969147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218717
PEPMASS=539.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1
INCHI=InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)
INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218717
SCANS=7234
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282.099457	96.002983
282.112946	13414.860352
282.140106	87.409386
283.104004	40.056614
284.123291	65.70314
284.148071	44.143875
290.117432	711.264465
291.114136	84.734428
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323.09787	3087.67627
323.113312	122.231216
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328.134674	80.554642
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335.224487	58.425495
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356.131836	742.926208
357.123474	52.106125
390.279724	492.273254
408.288361	240.20195
409.286499	57.504646
539.32959	13446.071289
539.361389	69.587448
540.313293	42.81319
541.325989	367.204163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218718
PEPMASS=465.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pimetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)SCc1cnccc1
INCHI=InChI=1S/C25H21ClN2O3S/c1-16-21(13-24(29)32-15-17-4-3-11-27-14-17)22-12-20(31-2)9-10-23(22)28(16)25(30)18-5-7-19(26)8-6-18/h3-12,14H,13,15H2,1-2H3
INCHIAUX=GVHKSMYWAFEEBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218718
SCANS=7235
34.963764	88.0
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465.102112	180.0
466.107117	49.0
468.908752	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218719
PEPMASS=378.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ronifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cnccc1
INCHI=InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3
INCHIAUX=AYJVGKWCGIYEAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218719
SCANS=7236
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197.039291	200.724457
206.117996	124.904854
223.120193	920.506531
250.10878	840.601929
255.077805	708.864197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218720
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isavuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)ccc(F)c1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=DDFOUSQFMYRUQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218720
SCANS=7237
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351.0755	4962.515625
351.091919	79.556641
369.086761	23261.757812
420.113129	131.632141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218721
PEPMASS=479.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 590735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NCc2ccc(OC(C)(C)C(=O)O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1
INCHI=InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
INCHIAUX=ILUPZUOBHCUBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218721
SCANS=7238
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433.117828	149.337845
479.124573	1460.290161
480.144104	111.678551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218722
PEPMASS=310.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nerisopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(c3ccc(N)cc3)=NN=C(C)Cc2c1
INCHI=InChI=1S/C18H19N3O2/c1-11-8-13-9-16(22-2)17(23-3)10-15(13)18(21-20-11)12-4-6-14(19)7-5-12/h4-7,9-10H,8,19H2,1-3H3
INCHIAUX=WWQDEXGFYVSTCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218722
SCANS=7239
29.115551	11.0
181.568665	11.0
185.834564	11.0
236.588608	11.0
266.127838	107.0
280.311646	11.0
352.341888	11.0
371.583557	11.0
491.48819	11.0
583.846863	11.0
586.415039	11.0
596.253357	11.0
598.817932	11.0
730.969727	11.0
752.062317	20.0
1025.38855	11.0
1030.585205	11.0
1112.434082	11.0
1139.096924	11.0
1178.636719	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218723
PEPMASS=378.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULFINALOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCC(C)NCC(O)c2ccc(O)c([S+](C)[O-])c2)cc1
INCHI=InChI=1S/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3
INCHIAUX=PAQZZCOZHPGCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218723
SCANS=7240
34.952618	11.0
45.939838	11.0
61.796173	11.0
77.038902	237.0
78.856102	11.0
79.020767	110.0
79.054283	118.0
83.047157	118.0
91.053482	291.0
98.471992	11.0
102.604141	11.0
108.056831	111.0
119.051254	89.0
121.065002	1074.0
123.081123	122.0
135.083496	101.0
136.023392	97.0
137.154099	11.0
140.566864	11.0
147.077881	109.0
155.1064	110.0
164.01738	118.0
165.038757	111.0
173.098694	73.0
179.103104	28.0
180.048111	85.0
183.047623	130.0
185.624802	26.0
198.681396	11.0
203.093399	74.0
211.902695	11.0
246.074432	96.0
285.659149	11.0
292.323273	11.0
312.454559	11.0
341.913116	11.0
346.926514	11.0
370.28891	11.0
373.705872	11.0
501.665771	11.0
543.946411	11.0
654.090332	11.0
729.289185	11.0
735.375488	11.0
775.69281	11.0
799.031616	11.0
805.062988	20.0
829.089417	11.0
883.870667	11.0
1147.870239	11.0
1266.213745	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218724
PEPMASS=464.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GGTI-2418 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1
INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)
INCHIAUX=COLCNDRDBCLVOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218724
SCANS=7241
138.098724	65.161064
146.069489	81.453918
216.09877	129.036179
307.154449	331.432373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218725
PEPMASS=442.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GGTI-2418 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc3ccccc3)C2=O)nc[nH]1
INCHI=InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)
INCHIAUX=COLCNDRDBCLVOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218725
SCANS=7242
42.031384	390.838257
44.047256	1240.753174
54.032238	1742.25293
58.065125	250.40477
68.04879	695.14032
70.02916	102.463707
71.05912	667.74823
72.042244	425.597198
74.022926	97.697098
82.051598	76.389359
83.060036	91.805092
84.067749	677.050293
86.096237	934.151306
86.77964	22.901249
94.993813	91.457397
95.035706	147.911758
95.050117	93.082184
95.060417	97532.179688
95.071594	2415.124756
95.079109	10.949617
95.180389	28.976952
95.342712	293.402557
95.348854	245.004547
95.485931	15.344315
95.615593	15.59904
95.889557	19.374313
96.055931	457.962891
96.176239	11.701768
96.231743	12.715571
96.341988	14.374146
97.074036	282.900146
99.054787	884.270203
104.050583	85.224106
105.069023	579.411926
110.07103	79.926239
115.053383	106.693405
117.069595	303.544922
118.067589	53.836468
120.080498	6720.648438
120.088226	47.967651
120.093277	136.97113
128.048279	291.115143
129.070526	902.840332
131.072037	111.281769
132.081421	518.926086
132.167755	24.825449
146.059769	344.121429
146.096283	2600.218018
147.623337	14.078697
148.111404	97.924271
155.117249	532.637756
163.123245	14797.888672
163.138977	248.40509
163.999466	19.161057
164.075516	43.284309
167.119675	58.448761
172.075882	3733.798584
172.098907	233.981018
173.107819	858.452637
175.123245	3335.900391
176.117584	75.853065
182.062164	170.235001
189.101471	1211.947144
191.118607	6921.935059
193.109283	153.314529
194.117157	331.532104
195.116608	81.364044
199.086533	367.190552
200.090439	156.108826
201.101166	191.988098
201.126709	227.979385
217.098068	2346.613525
257.176697	3494.135254
257.881073	21.941746
267.162201	530.460144
274.190887	109.110321
283.145813	43.764374
283.155945	158.445877
285.171021	7487.404785
285.677856	24.40258
302.186157	749.553223
303.169128	66.717514
320.198822	258.32251
321.201782	99.807022
329.163879	435.235443
331.192108	81.095261
348.190399	487.473907
348.205811	63.930943
1034.966187	11.832112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218726
PEPMASS=322.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218726
SCANS=7243
66.033333	321.481354
73.240311	21.292356
76.017677	270.491394
79.019012	120.402611
92.037064	167.74733
99.994476	155.723953
101.013824	121.135849
109.982063	92.19516
111.000969	147.438293
111.993645	212.235336
118.039909	193.489731
119.023193	104.107666
127.004951	507.693604
136.989899	569.432861
136.997147	39.326149
138.010117	73.126022
138.994858	397.131226
154.015671	306.005707
164.985229	670.689148
168.067734	69.34034
169.062836	130.552505
182.994797	99.490944
203.038055	261.634216
205.033554	68.605797
206.07077	59.55703
213.021866	93.064774
215.036392	95.240837
229.041229	195.966461
230.048477	2941.917236
232.046768	88.030373
232.063614	94.911736
240.031204	276.035614
242.023636	390.480713
248.997879	738.021118
250.99379	178.52269
257.035156	685.677673
258.043884	160.930496
259.028625	74.532799
266.02475	410.761108
268.018158	232.775406
269.035919	983.100525
271.029388	87.906754
276.005676	110.777588
276.993378	330.232178
278.989319	191.250458
304.004364	97.221176
323.024109	113.950226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218727
PEPMASS=343.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopirazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(nc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20)
INCHIAUX=JEJOFYTVMFVKQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218727
SCANS=7244
43.015442	173.0
59.206284	11.0
71.048149	95.0
84.938553	11.0
86.953743	134.0
95.048485	108.0
95.085243	104.0
97.029404	83.0
101.002014	98.0
196.10408	93.0
206.378922	11.0
222.053665	11.0
266.076599	11.0
305.014648	11.0
344.648499	11.0
515.96405	11.0
652.003296	11.0
808.935669	11.0
844.700684	11.0
916.724304	11.0
989.815002	11.0
999.543091	11.0
1024.161865	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218728
PEPMASS=321.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
INCHIAUX=HPNSFSBZBAHARI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218728
SCANS=7245
55.016853	59.475113
77.037476	104.631401
79.020767	45.517529
79.053108	76.904411
91.05365	806.492432
103.054092	930.157471
121.061264	48.697044
131.048889	172.390594
135.079849	57.470047
137.061005	42.689758
159.043823	1511.635254
159.053055	93.547035
159.794754	25.291481
177.055389	158.186432
193.047638	35.234467
195.067108	125.752075
207.064941	3130.133545
223.058838	58.19231
261.110626	100.568253
275.126923	82.999802
285.113556	121.189674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218729
PEPMASS=343.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)O)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
INCHIAUX=HPNSFSBZBAHARI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218729
SCANS=7246
47.667717	11.0
69.069641	113.0
80.290787	11.0
104.567101	11.0
111.461189	11.0
112.484962	11.0
113.767914	11.0
115.307602	11.0
123.642838	11.0
137.500122	11.0
140.321182	20.0
156.911179	11.0
198.265427	11.0
242.647064	12.0
260.399261	20.0
262.166229	11.0
291.539703	11.0
318.625763	11.0
326.637512	11.0
343.107788	119.0
350.398834	11.0
438.526184	11.0
470.859558	11.0
915.336304	11.0
1189.488159	11.0
1216.87793	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218730
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218730
SCANS=7247
42.032703	93.812698
43.015968	520.68158
44.047211	18.159382
54.0327	212.314148
56.048416	244.598755
58.063545	54.184639
60.034199	24.839989
68.048615	903.152344
69.044014	68.418274
69.06295	48.59116
70.064468	569.31665
72.080299	266.08728
74.059532	182.218704
79.054634	15.561931
80.049019	184.599823
81.044083	106.917648
82.064453	1150.48291
83.059654	232.886414
84.080101	495.329163
87.043373	7371.214355
87.049637	131.230057
87.05378	68.16217
87.960365	13.511531
88.075249	38.873062
94.064507	113.427002
94.078369	14.253013
96.067383	55.465374
96.080345	1562.898193
97.075752	5907.596191
97.088112	263.609863
98.042717	12.194034
98.077118	104.668373
98.096741	94.401558
100.075653	59.659172
108.080467	204.457031
109.076103	301.946259
110.083931	619.533936
110.097404	202.308472
112.075935	34.129971
116.070709	167.43544
123.092125	269.309326
124.099525	579.378662
128.062943	179.449493
130.076569	44.386009
130.086426	108.341042
137.104752	81.142975
139.123505	1174.891479
139.131149	24.87529
142.085342	400.193604
144.102631	23.706161
152.131699	441.296783
161.041992	67.304131
162.023758	131.200378
169.096786	41.576588
170.031662	17.110231
170.105057	2623.351318
170.129745	81.363022
183.116104	56.196625
185.130386	420.493042
199.145828	36.877247
202.076706	116.322906
210.049881	187.923874
211.144104	220.628708
221.043198	691.755066
231.003021	2478.67627
232.008926	200.800171
232.99559	26.311426
234.048843	135.595612
235.056793	675.978882
236.064789	1139.895264
238.055252	427.749084
240.050949	81.007812
244.997528	28.944935
245.015762	267.224701
247.014191	67.796829
256.012634	23.055914
256.015533	43.722015
257.019623	144.380692
271.033783	4042.242676
273.030731	753.60614
273.049011	1128.371948
328.093628	195.535446
355.100037	274.795135
355.106506	76.764488
356.110809	3764.709229
358.129242	84.062065
370.124481	29.507185
383.133057	333.669464
443.123016	15.161275
443.155609	3868.211914
443.1828	37.338688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218731
PEPMASS=410.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218731
SCANS=7248
38.961891	24.754112
42.031109	39.738358
43.015602	69.608536
43.039722	77.738403
54.795078	17.619347
77.039421	126.497795
89.03849	38.205227
91.053482	100.395782
102.033791	46.545815
103.054169	671.239441
104.022491	19.066511
105.03392	41.746563
105.068916	35.383186
109.062843	17.410412
115.053741	130.922318
116.04995	290.784546
118.064888	120.181213
128.050354	113.125664
130.028671	550.530762
130.039581	30.727602
131.048843	32.548206
131.073776	72.726959
142.064545	152.726913
143.060516	905.037964
144.043411	77.083702
144.049118	23.626179
145.075241	28.317997
146.060059	1551.059692
146.070099	44.000145
146.076523	39.001511
147.055496	17.206785
155.088593	24.271353
158.060272	34.929054
160.0755	255.063599
161.071182	1340.943726
161.080475	48.414543
162.065445	15.125048
170.056915	67.429214
187.0867	12384.564453
187.10556	46.746685
187.112305	33.249832
188.107803	40.495674
251.126221	23.42602
410.106506	14.248195
410.116669	77.453278
410.143433	11.609167
411.237122	17.788012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218732
PEPMASS=432.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218732
SCANS=7249
23.135193	11.0
38.726929	11.0
64.830421	11.0
66.684837	11.0
72.404945	11.0
74.564529	11.0
76.882492	11.0
99.359253	11.0
121.382904	11.0
214.080246	45.0
241.923431	11.0
242.079803	88.0
242.109131	11.0
249.03981	11.0
357.098419	11.0
404.343292	11.0
409.132568	11.0
431.303986	85.0
432.093689	170.0
464.799164	11.0
503.708191	11.0
606.978088	11.0
643.289978	11.0
732.499207	11.0
747.314819	11.0
778.284546	11.0
985.668884	11.0
1094.633423	11.0
1280.020874	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218733
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARAMETHASONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3
INCHIAUX=HYRKAAMZBDSJFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218733
SCANS=7250
43.015728	907.228088
55.016323	135.986328
55.052818	116.657883
67.053833	147.853592
69.033211	129.648346
69.065582	52.769115
77.037582	237.645874
81.067894	181.636307
81.07412	71.937569
83.048897	127.178047
91.053467	518.721252
93.070381	317.421204
95.049461	191.056076
95.085777	208.781036
97.064575	111.944099
99.04248	71.084686
101.02459	141.584976
103.053276	63.19775
105.069374	323.092804
107.048882	91.043587
107.08535	320.965027
109.063774	115.741615
111.044632	40.285046
111.078484	61.644161
115.054756	180.551834
117.069695	51.766479
119.084801	525.918274
121.064575	2848.733154
121.077583	79.997093
123.078957	139.526093
125.058456	58.88813
127.075356	62.753716
128.060669	40.095337
129.070663	225.671616
131.08519	156.973557
132.057068	134.161728
133.101654	294.833344
135.043335	32.439308
135.079636	304.387024
137.095581	65.006516
139.056717	249.783569
143.085098	278.737396
145.065186	596.348694
145.100876	197.059631
147.0802	827.612183
147.116623	151.490768
153.068527	57.734398
155.086227	225.093781
157.066101	49.291344
157.101212	278.720764
158.07135	147.049637
158.939102	19.618607
159.117096	118.566246
161.096848	404.441254
165.070084	301.727478
165.093246	33.288254
167.085693	58.773624
170.072311	118.828766
171.081345	1113.448364
173.096863	268.720825
177.107086	56.016193
178.077057	71.42807
181.066483	38.206005
183.080185	73.816223
183.117416	144.572693
185.096146	168.650833
191.086746	30.650364
193.099976	91.264374
194.073502	56.643726
195.081635	122.640862
197.096954	289.981903
199.11145	215.26799
203.100952	52.384544
206.065643	21.271196
208.088959	78.16188
209.095474	382.434357
211.112762	467.09082
212.119492	132.822891
215.087418	94.491287
215.105316	29.937241
217.100464	91.012352
221.095352	100.106422
221.117661	49.804367
221.133163	67.308441
222.103485	247.08078
223.110397	263.085663
225.130188	78.022171
227.142639	64.93335
231.115524	70.01297
235.112305	572.964233
237.127823	1132.258789
239.106598	31.7311
239.143051	423.18924
245.094803	82.621132
247.110992	110.288742
249.128937	125.872253
251.107834	81.369354
253.157074	168.16629
257.133301	59.216866
259.111023	194.011337
261.127045	135.940536
263.141724	276.61676
268.179871	57.387634
275.141632	153.634033
277.123596	100.747734
277.157806	497.759583
279.137726	93.747475
279.175262	118.988121
281.155304	32.781803
286.128937	144.908951
286.13736	91.60865
291.136505	44.306
291.174408	455.42038
295.164001	60.505348
301.154755	116.65123
309.185028	113.185875
319.162048	51.560631
319.170166	287.908081
329.157379	118.822182
337.177673	265.011444
357.184509	41.4631
379.19101	18.41131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218734
PEPMASS=481.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6439617 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(O)CN(CC(C)C)C(=O)NC(Cc1cc2ccccc2cc1)C(=O)O
INCHI=InChI=1S/C25H34N2O6/c1-4-5-12-33-24(31)22(28)16-27(15-17(2)3)25(32)26-21(23(29)30)14-18-10-11-19-8-6-7-9-20(19)13-18/h6-11,13,17,21-22,28H,4-5,12,14-16H2,1-3H3,(H,26,32)(H,29,30)
INCHIAUX=BUMOZZPKRUULDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218734
SCANS=7251
38.960918	22.763491
43.015347	88.434319
55.052803	37.654099
57.031452	14.910713
60.051655	15.639196
67.053452	17.97191
69.069023	20.01969
73.01181	31.741669
73.063515	14.891066
77.037994	12.023026
79.053398	12.617083
83.087975	11.389359
95.049461	46.52401
95.08474	28.055628
97.063644	33.77874
107.046387	105.932487
107.083908	25.851187
109.064819	21.868891
109.101204	38.084362
111.085411	21.079845
119.084801	40.051197
121.061646	25.170673
121.101013	12.918456
123.040627	42.606979
123.081192	78.427055
124.013351	10.023821
133.101868	28.336458
137.057022	18.209021
139.074783	32.25552
141.092484	14.0917
147.117889	21.263496
163.072083	12.91904
181.081375	26.094582
193.084839	40.956982
194.057388	13.768163
195.099197	12.827838
197.078766	17.869045
209.07608	19.658653
235.126663	20.762878
237.110687	10.640216
239.087692	17.497078
243.035385	12.936046
253.138916	22.178217
265.105499	30.138599
277.104919	13.978725
279.159241	23.587025
285.148438	10.286789
293.172852	25.650871
295.152985	35.681465
299.107697	11.838626
307.153412	28.843317
349.19342	12.008569
351.179565	11.381194
393.087616	429.885254
419.238861	17.02721
421.209778	18.05295
421.218292	10.655416
447.159058	12.110597
461.24469	17.628071
477.242279	17.123516
479.12027	24.634212
479.263031	43.179794
481.126648	25.2278
481.199615	10.475739
481.240387	16.442274
481.288605	12.606767
483.25592	15.713901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218735
PEPMASS=423.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6439617 [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(O)CN(CC(C)C)C(=O)NC(Cc1cc2ccccc2cc1)C(=O)O
INCHI=InChI=1S/C25H34N2O6/c1-4-5-12-33-24(31)22(28)16-27(15-17(2)3)25(32)26-21(23(29)30)14-18-10-11-19-8-6-7-9-20(19)13-18/h6-11,13,17,21-22,28H,4-5,12,14-16H2,1-3H3,(H,26,32)(H,29,30)
INCHIAUX=BUMOZZPKRUULDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218735
SCANS=7252
40.959148	18.079206
43.016819	65.147751
55.052975	16.361246
59.059601	21.225599
67.052826	12.104275
69.032227	35.656693
79.053528	38.667824
97.064362	46.435265
105.067879	38.005558
107.08551	32.884335
109.100349	14.920165
119.086456	30.581543
123.041931	44.404823
123.079185	132.337662
139.074966	29.012148
151.075439	27.427046
178.098724	12.935214
193.081238	23.747917
251.124924	23.843273
263.161407	43.465248
265.135345	17.578714
277.178864	12.151682
293.097168	18.164001
335.221558	10.322371
362.237823	12.57757
365.2229	21.894396
405.222778	10.883877
422.251587	12.831454
423.229156	17.881218
423.236633	28.635538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218736
PEPMASS=506.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropesin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1
INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)
INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218736
SCANS=7253
43.014805	122.764946
74.014336	150.751022
77.035965	99.850594
79.054176	99.069733
103.053856	1535.981934
107.04705	448.665283
110.998688	1069.927734
111.009224	82.159355
129.011215	122.533867
131.048141	323.7948
138.984833	125.543816
138.994537	12940.829102
139.006256	1084.04895
140.991364	2618.951904
141.004333	283.623505
174.091583	2520.00293
276.138214	138.304779
312.079407	371.418304
460.313354	38.450211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218737
PEPMASS=528.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropesin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)OCC(C(=O)O)c1ccccc1
INCHI=InChI=1S/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)
INCHIAUX=UCCJWNPWWPJKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218737
SCANS=7254
26.089319	11.0
42.18298	11.0
50.895889	11.0
57.031849	90.0
99.043259	98.0
112.07888	127.0
125.096611	111.0
157.102081	56.0
167.066696	98.0
184.500946	11.0
193.122101	32.0
228.721664	11.0
233.151443	68.0
263.158936	69.0
278.316742	11.0
345.24646	80.0
359.67926	11.0
378.738495	11.0
386.270264	11.0
519.365967	11.0
528.1073	85.0
635.99707	11.0
665.272278	11.0
967.998108	11.0
982.673218	11.0
1066.261963	11.0
1088.51062	11.0
1105.802124	11.0
1213.177368	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218738
PEPMASS=376.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Theodrenaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O
INCHI=InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
INCHIAUX=WMCMJIGLYZDKRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218738
SCANS=7255
44.050076	42.350319
67.03952	18.62236
77.038666	275.158447
79.054108	307.696472
81.045029	33.629261
93.032234	35.829594
107.049522	1231.155273
107.058891	59.23558
111.044075	94.014305
112.086662	58.974464
117.032043	76.840843
122.071007	98.615402
124.05069	41.120434
135.043655	790.915466
153.053726	158.048569
181.070374	132.035339
207.087967	817.619995
224.114578	632.534973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218739
PEPMASS=352.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pirenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1
INCHI=InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
INCHIAUX=RMHMFHUVIITRHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218739
SCANS=7256
34.548309	23.0
41.973373	143.0
42.034409	187.373566
69.677208	11.0
70.065117	7646.890137
70.073082	185.0
70.716759	25.0
70.973213	22.0
71.157249	58.0
73.056358	22.0
77.038475	101.0
82.064018	114.0
84.065109	126.0
98.084068	513.0
111.091278	50.0
113.107689	3044.226562
120.053574	122.0
135.625381	20.0
179.057678	144.0
196.0858	251.951859
214.761765	11.0
224.082809	314.0
252.080429	344.070312
252.106049	95.0
352.174774	74.0
624.523865	11.0
940.497559	20.0
1254.430786	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218740
PEPMASS=311.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aplindore [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1
INCHI=InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)
INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218740
SCANS=7257
56.050472	134.0
65.003296	92.0
65.038757	107.0
70.064491	51.0
91.054245	1712.0
109.075951	87.0
120.05529	132.0
131.058884	111.0
144.080978	69.0
145.075226	141.0
147.0802	150.0
148.363525	23.0
160.099167	255.0
161.555511	48.0
162.10022	370.0
176.035782	82.0
184.08812	94.0
186.101456	193.0
190.097626	1619.0
201.086975	97.0
202.089493	215.0
202.09938	137.0
218.163162	11.0
231.165985	11.0
262.139069	152.0
264.141602	100.0
264.151825	78.0
274.135254	200.0
292.141388	1242.03894
292.154602	183.961014
310.158203	71.0
594.636536	11.0
1060.221191	11.0
1229.369263	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218741
PEPMASS=466.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIIB028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C
INCHI=InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)
INCHIAUX=BMZGPNGECPQAGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218741
SCANS=7258
69.033264	109.264503
77.038452	700.860901
91.053642	194.083817
93.06987	1439.247192
94.041214	284.831146
105.057716	108.592468
108.081566	93.218643
120.081146	6384.623047
135.06871	69.699059
136.075409	2166.103027
150.090515	3774.33374
165.103546	82.027031
190.11972	50.148499
195.005249	102.638321
218.11647	157.641052
219.041718	71.832672
316.094543	60.051323
318.111023	495.910706
332.150757	685.218323
335.137939	187.145767
350.160797	1842.897827
354.108185	90.811111
368.129608	1667.241577
386.138763	8998.317383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218742
PEPMASS=349.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218742
SCANS=7259
42.033756	104.393738
48.984428	77.504402
51.023514	168.516235
53.038784	920.723877
54.033791	134.353638
55.0294	154.018051
56.050419	235.944061
57.01408	153.521912
65.03775	92.166496
66.033745	60.771645
67.028786	61.75087
67.041977	156.253555
69.044365	150.998764
71.029167	473.795135
72.024277	135.79686
73.979546	64.102936
74.040009	80.90699
75.994499	392.122314
77.991203	52.578453
78.034164	368.302002
79.030464	83.946716
81.044754	448.812286
82.039948	85.407219
84.024666	238.354752
87.99501	230.098389
91.030411	89.539513
92.050415	163.54892
93.045235	146.856628
94.039467	310.73877
95.059692	89.625259
96.024452	132.492004
96.055443	574.589966
97.019501	1057.990723
98.040085	2100.273438
98.070923	660.827698
99.03521	1101.206665
99.994293	64.586136
100.989487	185.298019
102.010445	84.155571
103.005486	790.924561
103.013344	86.582581
105.003853	58.932625
105.045181	747.516296
106.040825	112.838074
108.056091	443.651123
109.050423	301.679138
111.995834	82.802742
112.990562	52.224354
115.005661	200.452454
115.030144	148.828217
116.000549	165.516953
117.045319	170.06543
117.998466	91.391296
119.061096	688.762939
120.043579	184.622955
120.055664	759.463684
121.051857	246.328598
123.035347	109.06842
123.066475	10196.774414
123.074524	93.893944
124.065453	88.033905
125.050919	20240.634766
125.063248	149.975891
126.010635	52.156605
126.048233	211.284714
128.001328	295.668182
128.026031	77.98278
129.021545	561.737488
132.05751	62.938328
134.071014	181.34761
139.006195	193.686447
140.001144	413.963226
140.013901	89.231674
140.060471	98.554024
142.016891	147.361526
142.076462	53.638153
144.020462	298.801483
144.056473	89.815681
145.027161	1056.063232
145.050461	148.84903
147.022842	61.205643
147.066727	990.951599
148.061432	1249.306274
148.074554	265.304779
149.084351	93.719254
153.023682	76.477127
154.01709	132.837494
156.030945	533.105591
157.02739	890.739014
157.035629	131.50621
159.024399	58.041134
159.067886	67.134521
161.083405	295.317688
162.077057	2838.807861
162.093262	62.368679
166.01561	94.267212
167.012848	223.940491
170.022324	214.230408
172.018616	54.847366
172.060501	269.706177
173.072662	63.680698
174.077927	104.755173
175.068909	65.821999
180.030548	142.078857
181.026474	298.219818
183.043015	3756.397461
183.05159	181.149521
184.037735	381.731018
188.081238	248.679031
189.088196	4766.304688
191.013931	59.599045
195.04332	70.212746
198.054504	234.501953
208.038467	2807.28833
208.05719	91.217377
209.058289	62.499714
210.055191	155.832047
215.105286	56.349792
224.055954	857.016357
224.067093	83.668228
225.053207	67.049515
225.065018	29132.958984
225.080429	180.692169
226.052246	179.457336
251.081116	1438.320923
252.041855	82.399536
296.10495	72.015251
297.112305	90.063873
299.11264	57.113052
302.089752	81.347656
329.102325	161.854416
332.084351	192.431839
349.10907	10263.729492
349.125458	101.692345
349.132965	79.32399
350.103943	140.784103
351.105927	970.675476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218743
PEPMASS=380.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxypertine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1
INCHI=InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
INCHIAUX=XCWPUUGSGHNIDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218743
SCANS=7260
42.034161	964.585632
44.049778	50.199142
56.049377	199.640472
68.051781	65.346298
70.065308	13888.665039
70.072044	56.43018
70.075584	57.91724
70.575691	12.445434
70.703552	20.956518
71.061867	71.09388
77.038567	433.455292
82.064812	112.935349
91.054634	152.499359
93.056862	106.655449
97.075912	101.263893
104.049561	3603.049072
104.055443	64.65921
104.557678	17.807013
117.069427	31.091181
118.065659	74.009491
120.080627	208.769135
130.065659	68.086678
132.061111	29.810907
132.080811	10761.00293
132.09314	99.875221
133.078506	78.219673
142.06398	38.089638
144.080704	265.569061
145.091904	112.348869
146.059677	50.561985
147.091431	178.849747
157.087753	530.275513
159.066849	233.968491
159.092117	93.145729
160.076004	640.78009
160.099335	2540.174316
161.090332	42.344845
172.075424	737.323242
173.105713	123.125763
174.082443	42.484802
174.090927	1585.550781
175.0625	62.762066
175.102112	58.593525
175.122711	13821.477539
175.137497	78.184647
175.149918	19.19104
177.079239	97.673256
177.091782	66.879906
184.076233	60.499393
185.083405	198.108093
187.099014	2022.261475
188.070679	985.68634
190.086792	89.870277
192.102539	271.441223
202.085175	1219.668213
203.094055	1704.933472
217.954422	13.248106
218.105667	49.424274
218.117432	10953.136719
218.135376	47.431084
219.133362	110.063522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218744
PEPMASS=337.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ar-H047108 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
INCHI=InChI=1S/C20H24N4O/c1-5-15-8-6-7-12(2)17(15)10-22-18-9-16(19(21)25)11-24-14(4)13(3)23-20(18)24/h6-9,11,22H,5,10H2,1-4H3,(H2,21,25)
INCHIAUX=IDSZXCFCCNVXER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218744
SCANS=7261
39.023357	110.646011
41.038929	410.49118
55.05447	837.555176
77.038589	1334.18396
79.05407	1696.279175
91.053986	8432.040039
91.062714	99.761757
92.061493	83.110504
93.06974	2442.097412
103.054787	1212.236328
105.045502	99.965294
105.069893	25773.064453
105.08107	191.829987
106.063828	63.854961
106.078568	43.650326
106.441704	26.532162
107.085678	1608.510254
108.147873	39.280094
115.054222	5070.525879
115.070091	39.938942
115.720886	10.300071
117.069595	4803.329102
117.079948	231.457657
118.077599	5113.023438
129.069824	290.039032
131.085434	11332.279297
131.098495	112.508888
132.969147	66.833359
133.073151	69.908218
133.090576	122.812721
133.101334	52676.621094
133.113983	164.004593
134.331375	23.997412
134.536926	14.497176
143.059906	104.018921
204.098877	203.38768
205.108261	567.282532
217.106598	13.215559
337.202393	23.326534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218745
PEPMASS=415.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218745
SCANS=7262
36.882336	11.0
44.646999	11.0
46.727589	11.0
65.038757	119.0
68.741684	12.0
109.008705	71.0
113.061577	110.0
137.066849	116.0
150.036835	450.565582
178.032547	371.0
184.727951	11.0
193.592438	11.0
217.773605	11.0
260.455841	20.0
285.251373	11.0
310.08905	83.0
315.157013	107.0
370.116364	129.072723
377.731323	11.0
470.880432	11.0
486.563599	11.0
537.948669	11.0
553.408875	11.0
729.231445	11.0
744.837158	11.0
1005.928284	11.0
1097.653076	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218746
PEPMASS=326.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1
INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218746
SCANS=7263
57.107792	11.0
72.081009	111.0
77.037689	226.0
91.054642	323.0
115.05407	408.0
117.069427	100.0
119.057541	122.0
119.084961	88.0
121.067574	112.0
147.080017	220.0
179.082901	108.0
191.708969	11.0
197.095963	263.0
284.199249	66.0
326.246826	199.0
326.258148	108.0
823.323486	11.0
1096.363037	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218747
PEPMASS=448.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ronacaleret [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1
INCHI=InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)
INCHIAUX=FQJISUPNMFRIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218747
SCANS=7264
41.038494	71.32486
44.049015	38.275848
56.049652	7904.822754
56.055878	117.765274
57.033733	184.589584
57.046776	13.681702
57.057819	113.486305
57.065166	78.476303
57.069954	464.193146
69.069382	64.817505
74.059998	2260.320068
74.066444	49.510242
91.054153	991.658325
101.040161	44.590572
105.069221	27.588154
115.054855	1019.222656
117.059814	43.073868
117.06971	29535.587891
117.081772	254.749634
117.087776	61.595139
117.162949	24.763794
117.77742	14.804935
118.079308	13.955214
118.300804	17.04147
118.701309	14.546387
121.045609	417.529449
127.035202	112.238258
129.069427	202.773056
131.08548	3901.780273
131.094589	33.637199
133.044662	82.1819
141.050125	73.976608
143.030243	97.826767
145.044601	159.172745
149.039108	343.7948
151.052612	46.699276
157.038895	36.978039
157.047028	366.896759
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276.091095	34.866821
276.104309	16656.15625
276.124176	34.653526
276.129822	37.90316
277.121826	49.342258
278.115479	22.17754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218748
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218748
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350.150116	3189.568848
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367.175842	1895.737305
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439.270355	23.507765
462.250031	22.968557
488.224457	18.778292
506.240234	451.031464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218749
PEPMASS=607.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC647055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218749
SCANS=7266
55.054291	79.88887
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444.1875	63.950706
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446.207611	2163.302979
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447.230347	44.289906
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453.217224	52.740829
454.980103	11.691313
455.233276	4672.302734
455.257477	113.277245
457.220612	30.608063
457.227325	13.213343
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457.250214	28.796152
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460.204285	26.582693
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471.212891	24.652222
497.242432	40.21236
499.283752	69.490936
500.275909	23.198786
500.293579	61.45599
510.269196	25.968704
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526.267456	33.139832
526.274475	64.280678
527.300964	62.117828
527.307434	89.528587
528.264893	35.719017
528.285095	8128.751953
528.317871	110.019386
607.254944	125.015182
607.266296	44.291595
608.266602	36.298763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218751
PEPMASS=317.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
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INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218751
SCANS=7268
43.030228	142.097153
44.979923	57.211952
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71.99012	105.421112
84.960052	1279.189453
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102.970055	45.092873
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157.018356	2207.709717
162.97374	457.962921
167.986389	97.5355
185.012558	5656.475586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218752
PEPMASS=340.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749339 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C
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INCHIAUX=DBEGNXOXYRIVLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218752
SCANS=7269
98.003181	11.0
116.10788	139.0
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186.508255	11.0
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558.942566	11.0
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587.321045	11.0
627.085571	11.0
687.386108	11.0
716.008301	11.0
840.737915	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218753
PEPMASS=318.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749339 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C
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INCHIAUX=DBEGNXOXYRIVLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218753
SCANS=7270
39.023167	118.382095
39.028263	100.989151
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56.049725	22283.957031
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100.040413	158.832016
104.016708	725.72876
111.984734	760.777344
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259.074982	5302.802734
276.100525	741.705444
300.138611	328.238312
318.148102	3836.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218754
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolafentrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FVZJIAUYFDQQKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218754
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504.191071	106.5439
506.211212	5752.893555
506.257812	59.162273
507.310364	32.502693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218755
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mocetinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218755
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63.023293	64.616127
77.039017	81.956009
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156.054352	216.5625
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173.08049	103.456818
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219.093506	28.528618
232.08548	17.221424
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246.103592	107.280609
261.100098	61.90649
261.113495	1788.098511
261.125702	86.558655
289.108093	5768.253418
289.124207	77.956963
307.120728	62.033443
379.165894	888.264832
380.164917	115.879456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218756
PEPMASS=419.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mocetinostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1
INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218756
SCANS=7273
24.002449	11.0
24.806232	11.0
27.333128	11.0
95.132523	11.0
121.830879	11.0
132.251877	11.0
160.716171	11.0
294.039917	11.0
332.964661	11.0
419.159668	176.0
420.681976	11.0
429.047119	11.0
431.223022	11.0
571.856506	11.0
634.311584	11.0
650.104553	11.0
680.289001	11.0
757.99408	11.0
940.150757	11.0
964.793335	12.0
1016.636658	11.0
1125.615601	11.0
1188.782837	11.0
1288.998779	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218757
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Encainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
INCHI=InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)
INCHIAUX=PJWPNDMDCLXCOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218757
SCANS=7274
39.021545	64.3545
44.049976	562.206909
51.022518	121.278305
55.052479	108.128456
63.022003	40.377232
67.054527	602.829651
70.065048	523.816345
70.074379	98.308609
77.03849	7000.839355
77.04425	70.741852
77.633987	19.91522
79.054077	944.891541
84.080994	221.282578
91.054161	302.621185
92.025497	2249.951416
95.04776	399.702789
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98.096336	1478.105103
105.045235	131.162048
106.064972	221.768204
107.049271	5098.331055
107.055473	86.302193
107.062012	121.979454
118.06395	136.455246
121.065063	1197.360962
125.059921	810.640076
126.12635	119.517136
132.044128	729.513794
134.927658	50.83287
135.044128	79078.75
135.056992	1943.000366
135.190048	20.088245
135.254044	11.896148
135.380402	57.578362
135.387787	45.357395
135.675659	21.069183
135.692322	16.517963
135.714737	14.278348
135.738739	44.770473
135.757111	39.080456
135.766296	15.213418
135.779953	14.183948
135.86232	17.961128
135.927811	26.870159
135.989166	12.514258
136.036163	80.095123
136.068726	14.244778
136.124237	30.130306
136.157486	21.715307
136.381149	28.205219
136.848053	18.38529
136.969482	16.907299
184.113159	59.055817
213.136459	64.674858
214.141449	24.564833
217.170242	41.220993
224.106659	474.513916
226.123352	250.862549
228.101807	37.348309
230.155182	76.115135
236.106491	41.555824
335.211334	1423.914185
351.20575	78.959091
353.222321	10572.128906
353.24646	138.664841
354.247833	73.43512
356.807831	25.226372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218758
PEPMASS=455.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4E)-SUN9221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2
INCHI=InChI=1S/C25H31FN4O3/c1-28-14-11-22(27-33)21-10-17-30(23(21)25(28)32)13-3-2-12-29-15-8-19(9-16-29)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19,33H,2-3,8-9,11-16H2,1H3
INCHIAUX=NJODDWBWSIFQMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218758
SCANS=7275
42.033428	72.430725
44.049782	3118.206055
55.018173	126.92086
55.054752	1007.817383
56.049561	393.08017
58.064899	277.5401
68.049065	97.430969
70.066124	254.626801
79.054489	139.219543
80.049385	829.257507
82.065826	147.925461
83.072365	91.224556
84.081474	243.791519
88.03968	279.956268
91.054939	154.32196
93.058258	134.535553
93.06382	66.132179
93.070435	143.283066
94.063866	84.630302
96.044327	91.794571
96.080971	376.153351
98.096527	1064.973755
103.056061	87.750267
104.04879	137.799301
105.044441	420.764801
105.057747	139.984406
105.069054	125.489006
106.028496	266.019012
106.064911	438.193359
107.060486	495.754181
107.07225	72.990395
108.080666	593.350586
109.044891	407.932892
110.096878	479.027893
117.045639	117.808861
117.056725	179.530792
118.052841	258.940857
118.06646	254.026657
119.024132	155.040665
119.060791	1245.064697
120.081139	888.869446
121.039658	119.009109
121.076218	93.138222
121.088211	1029.678589
123.024048	2050.814697
123.030884	79.87809
123.060417	76.281914
124.032814	90.438789
124.039856	134.722198
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131.060287	384.503143
132.068451	486.852417
132.081268	471.157166
133.039276	318.369293
134.059967	80.206131
134.096558	1434.908325
135.061325	187.132645
136.110641	190.278
137.105545	77.936684
138.115005	74.064751
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142.063858	138.824173
144.06665	74.24472
144.0793	113.779022
145.075699	732.343506
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146.095978	1030.969727
146.103745	123.477165
147.091858	338.136353
148.07576	79.746666
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149.03653	69.840569
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150.091934	126.520927
151.05011	344.096832
158.070526	322.898285
158.08287	126.437195
159.091721	2150.974121
160.072006	81.113319
160.101028	94.948372
161.058304	228.924362
161.070602	640.214966
161.106796	1138.035889
163.049515	507.802338
163.08551	326.947174
163.093399	85.448631
163.124084	265.193604
164.065735	105.063828
172.09993	198.453278
173.072433	109.96582
173.107178	2929.500732
174.06665	108.054428
175.087387	87.77179
176.070877	149.646469
176.081589	191.518326
177.069351	274.881897
177.090027	73.922073
177.101776	363.746094
178.086548	230.658188
188.083939	199.165451
188.094147	124.461655
189.091583	323.974243
189.100876	179.688202
191.086533	493.206116
194.092072	2445.363281
199.087097	103.456345
202.134079	162.681976
204.149368	199.05658
205.097321	1216.518433
206.092377	10199.313477
206.10289	86.50148
208.114426	358.39151
216.151321	91.27224
217.100998	145.71965
220.111893	967.357056
230.128479	348.978729
236.107544	158.831192
244.14595	99.223625
248.139114	14275.818359
249.154541	83.903694
250.155701	188.647842
260.14447	920.529175
262.160797	4840.423828
262.174683	118.251312
287.185272	161.039993
366.162415	69.836594
368.218353	212.629089
371.177979	142.310715
380.215668	203.437592
394.194061	176.77684
398.220825	73.654816
406.195312	81.931931
412.203674	3434.123535
419.227203	70.350273
424.202637	437.257446
437.23642	296.141632
438.236725	299.189606
455.245636	30160.154297
455.271667	216.917862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218759
PEPMASS=425.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MCHr1 antagonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1
INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218759
SCANS=7276
50.43198	27.490431
51.023895	167.784637
65.038757	75.689835
77.038681	4642.600098
77.049858	82.859962
79.054428	3532.937988
79.065659	31.831766
95.049332	73.284599
105.033371	2479.496582
105.043922	185.002914
107.049614	299.044495
134.976318	18.005678
134.987061	28.416023
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135.02655	118.646767
135.044067	95693.195312
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135.685226	20.039242
135.818787	35.557381
135.834625	28.545685
135.844223	16.796095
135.884964	19.573072
135.9375	34.649536
136.010605	34.19207
136.040573	28.309284
136.101852	14.139463
136.332977	27.030813
136.345703	13.664876
136.607544	30.627234
136.85968	25.122726
137.004181	14.385221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218760
PEPMASS=422.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sonedenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1
INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)
INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218760
SCANS=7277
43.020145	72.125214
45.033516	224.082687
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57.034195	341.54599
61.027855	157.245285
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71.012917	80.626198
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139.030823	18743.195312
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139.0495	59.905785
141.027893	2756.946777
152.056442	16439.064453
153.000641	28.44512
290.079803	13352.572266
290.092926	24.971329
290.098663	127.692963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218761
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
INCHIAUX=MFYSYFVPBJMHGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218761
SCANS=7278
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55.018398	370.326111
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225.160919	81.973007
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237.129074	130.877167
237.164398	173.225967
239.143463	356.899292
241.122101	79.129349
241.158554	169.295853
250.16716	50.048775
251.141785	100.260048
253.16153	66.618225
255.14006	48.515072
255.174408	145.680191
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258.16037	196.049652
263.14447	49.471966
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267.139893	107.918663
267.177582	208.802505
269.153809	108.45533
273.184845	63.600372
277.158936	38.34457
279.173035	68.537155
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283.167725	206.672806
283.17572	63.633453
284.17804	252.604095
295.168304	99.039619
297.187317	155.323395
299.16507	338.76062
301.18042	342.769196
307.16861	89.211189
313.173615	60.874329
313.182434	46.741158
325.181091	235.211868
343.19339	112.305
361.201813	650.750244
362.20816	36.945839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218762
PEPMASS=444.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1
INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
INCHIAUX=GFBKORZTTCHDGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218762
SCANS=7279
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44.04985	439.663971
54.045982	58.835747
55.056622	86.438011
56.050179	192.194351
58.065414	872.715088
67.041618	75.164711
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69.044121	52.750202
69.068924	77.240685
70.06514	5959.780273
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446.041077	21.472368
446.172119	435.165131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218763
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218763
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203.139099	10.304221
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230.036209	6551.499023
230.047379	48.287781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218764
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LGHLGTHRJNIRCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218764
SCANS=7281
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486.156464	96.705635
486.17218	25.818621
486.720947	29.984264
489.366882	12.929467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218765
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arterolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218765
SCANS=7282
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYTDBXGTUHZAOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218766
SCANS=7283
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415.256927	527.382324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218767
PEPMASS=393.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21
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INCHIAUX=RYTDBXGTUHZAOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218767
SCANS=7284
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YYUAYBYLJSNDCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218769
SCANS=7286
42.033981	94.052032
44.013702	61.398678
44.049713	314.257812
51.023319	41.278934
53.040195	96.613182
54.031956	25.991837
55.017868	46.369377
56.01416	62.849518
56.049294	38.812599
57.03413	15.610715
58.028877	206.571594
69.008392	50.183781
69.044487	112.144356
69.991829	174.696472
70.028969	51.98085
71.060684	97.865417
72.04425	343.971436
77.038567	269.760193
77.041878	13.042212
83.024689	151.217941
85.009773	21.46316
91.054581	433.185791
97.010933	429.048981
99.055466	4852.867676
99.066437	29.333612
104.025482	155.277466
104.051842	47.739975
105.032677	307.93811
108.004189	19.681208
109.012108	119.268501
109.038689	19.201094
117.055183	39.054581
118.062164	75.120186
120.020676	64.640343
122.98954	24.360565
125.006226	136.809067
125.031631	98.241043
125.034813	1125.120239
126.045738	45.25819
126.066673	76.836227
137.004745	102.15638
140.044296	47.733223
140.999619	71.957352
146.06012	227.059555
151.993607	101.865723
153.000748	612.933167
164.016739	191.554138
168.995865	605.012573
174.055496	22.859814
182.025848	91.118011
210.021347	1166.855225
210.029892	20.400517
212.017639	45.472012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218771
PEPMASS=389.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1
INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218771
SCANS=7288
145.077194	118.209702
159.09169	2925.629395
159.105835	39.375526
160.075668	51.423717
189.048431	88.838028
201.100525	145.27002
204.08931	4495.780273
205.07489	270.241364
231.07869	69.075684
235.042389	54.9562
235.053665	961.842041
246.100037	3146.455322
346.053894	82.482841
347.056335	166.391724
347.063873	44.626987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218772
PEPMASS=345.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160704 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2
INCHI=InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)20/h3-9,12H,2,10-11H2,1H3
INCHIAUX=JVCSQMQRKBBECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218772
SCANS=7289
38.701862	64.610687
55.018143	2842.312256
55.026047	28.921671
65.038757	129.043381
73.028267	277.638275
77.038712	239.434906
91.053093	180.473175
98.998962	177.734848
105.033669	345.106049
126.009186	567.867981
166.065125	130.659622
167.001419	134.952591
182.085526	84.028076
194.083588	607.242004
200.025528	39.449276
210.079971	236.118607
214.041443	215.490799
217.052673	81.813019
219.065765	168.851227
221.06987	227.257767
223.120743	73.952621
229.051987	1042.135742
231.048889	161.294144
231.069061	225.889709
245.048264	3037.87207
245.065323	58.178753
246.056931	88.053429
247.044449	122.217361
255.067245	388.374573
257.047516	5166.021484
257.068756	99.920586
267.114258	260.540222
291.088257	177.134354
299.057739	155.482956
303.095459	73.839401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218773
PEPMASS=519.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RAF265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2
INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218773
SCANS=7290
78.03495	29.438414
92.04969	314.203888
104.03582	61.326023
105.045898	59.003674
117.044525	166.76712
118.051819	184.113297
119.05793	375.209717
130.052917	287.031006
131.046677	123.577057
132.055511	264.277802
145.062775	481.593933
148.048813	111.525871
159.041611	255.063721
162.065704	88.240448
167.036026	96.251511
186.051788	252.222137
193.044708	207.724884
210.04718	77.794647
213.050385	219.56163
221.095184	86.328102
230.052734	41.386036
289.081207	122.869415
290.088287	384.43103
292.07132	52.813896
305.098419	64.793877
358.090179	89.370132
389.117554	13.841057
439.113007	43.640339
443.089203	82.70623
448.096649	34.990665
450.134308	40.829689
459.118988	607.606812
471.134827	229.702271
479.120667	514.487122
479.129486	152.926453
499.129974	12150.435547
499.153625	140.928207
499.162018	30.458853
499.217194	14.110826
503.106812	170.122253
504.111145	209.846436
518.918518	36.445938
519.115112	49.634666
519.136353	43865.09375
519.163391	537.338318
519.200928	14.975506
519.319092	20.012739
520.186218	52.551575
520.405151	18.57618
520.465637	16.239357
520.505066	30.400208
520.573181	27.407879
520.648438	20.12088
521.056458	26.267746
521.219788	17.378189
521.36969	28.034559
521.606384	14.798713
521.654846	39.851421
521.867615	14.633623
522.011108	13.929208
522.064941	11.631123
522.079712	26.354881
522.721863	10.670605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218774
PEPMASS=413.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=160588-45-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12
INCHI=InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
INCHIAUX=MUJBUUDUXGDXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218774
SCANS=7291
77.028442	57.789436
84.035828	48.074955
85.031776	31.996944
91.041771	444.75061
91.054848	52.415489
97.032585	776.352661
105.03273	239.565994
111.047989	11962.368164
111.06163	85.867416
111.616096	24.198038
111.786163	13.341126
112.056808	127.065948
112.121475	15.291183
165.068329	40.714306
178.078659	138.615204
193.063843	360.911957
207.080002	3917.841797
207.091034	34.457516
208.21637	20.899796
208.669998	21.527096
227.086136	51.625328
229.100266	12.513308
254.097183	526.824158
255.081436	30.429613
274.103058	212.065079
282.092438	153.859467
284.079315	143.40448
284.089813	174.711792
302.097656	6816.305176
302.112549	64.830734
302.125824	42.03693
303.10495	18729.34375
303.126465	157.011246
303.158752	35.274437
303.650055	18.598255
303.89743	10.703192
304.122467	36.357319
304.528412	19.728882
304.963074	11.509061
305.103058	36.353806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218775
PEPMASS=461.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218775
SCANS=7292
251.096863	93.149368
279.094635	128.344864
318.101166	281.883972
461.140869	269.820831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218776
PEPMASS=439.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218776
SCANS=7293
77.039223	482.527649
89.038765	2458.23877
103.054482	834.315308
116.049416	5243.097168
128.048889	215.452347
130.065552	3523.136475
134.03981	144.61647
144.044601	18106.681641
144.710022	24.151764
144.917343	32.155296
145.059906	45.534702
155.060364	119.0
158.060623	596.313538
173.051361	132.155289
231.091949	93.384705
251.082062	193.95108
251.098007	80017.632812
251.117218	962.569702
251.23494	22.537058
252.08049	152.240005
252.833786	11.307647
253.035355	30.078236
261.082733	223.548233
277.074524	573.323425
277.083588	358.860138
278.107819	286.168243
279.092773	41338.71875
279.350922	30.77059
281.106873	150.615875
296.119293	336.24707
378.136078	248.319382
394.13681	1226.893799
422.130646	703.575317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218777
PEPMASS=405.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlormadinone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
INCHIAUX=QMBJSIBWORFWQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218777
SCANS=7294
24.519203	11.0
36.695621	11.0
41.038437	110.0
42.327198	12.0
43.056824	141.0
43.48661	38.0
56.851715	11.0
90.359283	11.0
99.080513	93.0
125.878883	11.0
142.0746	97.0
181.042892	65.0
205.167587	11.0
209.134735	113.0
231.070465	11.0
245.130066	96.0
264.151794	73.0
267.169952	16.0
303.153168	67.0
310.191376	88.0
320.468445	11.0
386.271057	71.0
796.73645	11.0
958.247803	11.0
1051.158081	11.0
1055.643921	11.0
1282.173584	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218778
PEPMASS=493.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eth 615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1
INCHI=InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36)
INCHIAUX=KRCUWCAUDKTMPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218778
SCANS=7295
107.049355	1858.186401
109.04496	5958.904785
135.043945	5097.790527
142.066055	186.724426
143.072052	1755.231689
248.106903	326.464417
248.114136	141.113174
350.11908	937.684204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218779
PEPMASS=376.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Theodrenaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O
INCHI=InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
INCHIAUX=WMCMJIGLYZDKRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218779
SCANS=7296
43.0172	46.967365
44.048981	149.067139
69.043846	39.768604
77.038422	253.618881
79.02079	20.992788
79.053734	1241.644043
80.946953	13.667685
89.038673	52.775612
95.061378	117.895561
97.062775	56.250191
107.048386	2514.512451
107.062828	79.226151
109.027199	120.854759
111.044174	117.395012
112.085762	58.860172
117.032677	152.342056
122.07077	167.741913
123.055641	32.069386
124.050056	136.82106
134.07016	52.986439
135.043976	1568.258667
136.086349	117.505089
145.038773	45.702824
150.06308	33.974865
152.043594	32.577339
153.054306	672.455505
163.101898	44.940948
181.072021	627.410461
207.087372	1894.036377
224.113907	1824.699463
225.121811	24.855404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218780
PEPMASS=352.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pirenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1
INCHI=InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
INCHIAUX=RMHMFHUVIITRHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218780
SCANS=7297
42.033638	1903.729736
42.038906	97.970871
56.050304	93.133377
58.064457	187.650421
69.994858	68.040169
70.023697	36.98418
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83.05912	46.521755
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93.044556	208.460022
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196.062958	315.736023
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252.077362	3183.898438
334.091431	23.845394
352.175873	257.122925
352.182281	36.046501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218781
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218781
SCANS=7298
65.038307	4528.418945
91.053925	120035.125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218782
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218782
SCANS=7299
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389.462433	28.0
390.352509	24.0
593.889465	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218783
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218783
SCANS=7300
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=XCWPUUGSGHNIDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218784
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218785
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218785
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218786
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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607.262146	206.08728
607.376831	38.384594
607.384583	20.178347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218792
PEPMASS=339.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)
INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218792
SCANS=7309
43.017666	99.97023
123.08152	114.199661
206.993332	128.73613
616.230286	10.483947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218793
PEPMASS=317.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)
INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218793
SCANS=7310
21.300154	124.0
22.203289	124.0
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100.069382	110.0
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102.011215	102.0
102.586266	25.0
102.968414	98.0
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114.994286	181.0
118.701431	11.0
119.544815	11.0
129.0224	5022.966797
129.037125	181.0
129.302948	28.0
129.837494	60.0
129.977127	13.0
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130.714111	32.0
131.017746	111.0
133.048035	125.0
138.997253	54.0
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142.988113	93.0
157.016556	3206.618164
157.062134	37.0
158.324356	37.0
159.014832	108.0
162.972672	990.0
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163.864044	13.0
164.375122	15.0
166.006195	13.0
183.616425	53.0
183.720718	12.0
185.011536	5245.566895
185.02272	366.852173
185.838608	61.0
186.011963	312.0
215.996338	11.0
589.499817	11.0
622.092468	11.0
693.907959	11.0
718.566284	11.0
720.116455	11.0
826.661194	11.0
932.940186	11.0
942.038574	11.0
1076.482666	11.0
1162.522949	11.0
1163.122803	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218794
PEPMASS=318.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749339 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C
INCHI=InChI=1S/C13H23N3O4S/c1-4-19-12(18)6-5-11-13(16-21-15-11)20-8-10(17)7-14-9(2)3/h9-10,14,17H,4-8H2,1-3H3
INCHIAUX=DBEGNXOXYRIVLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218794
SCANS=7311
30.397301	20.197828
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41.03793	824.537354
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53.038464	124.9384
54.03289	278.543762
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72.043793	558.152161
72.080086	6653.203613
73.188408	54.483864
74.005096	442.227173
74.011681	96.765488
74.059502	16207.438477
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74.807457	17.903368
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80.049301	73.593582
81.04528	74.141678
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82.028755	262.399811
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84.973053	19.739075
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97.053078	80.909409
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100.039406	1079.139526
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102.000069	147.694275
102.997101	86.194824
104.015709	989.035767
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111.99614	120.755493
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113.015907	293.160095
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114.995224	713.362427
116.052086	68.712654
116.106339	27952.871094
116.119003	188.586075
116.426315	20.735004
117.013939	61.037914
117.102112	73.067505
117.131386	23.188137
128.070328	308.049316
129.011063	15577.618164
129.024994	171.876633
129.995422	134.580658
130.987717	75.121437
132.011215	2925.898682
132.04628	90.666107
137.069901	65.462135
141.011917	157.747574
143.02623	54.070301
144.137924	71.558586
155.027847	443.065765
157.006439	9842.893555
157.020828	125.225464
159.00148	201.215485
160.042938	1398.147583
169.005539	74.367455
171.021057	249.720352
176.978409	34.191204
183.021927	1032.64978
185.038132	771.489502
195.023239	113.440788
203.049805	222.802795
212.049042	287.674683
213.033264	3507.340332
230.059021	2594.460449
231.044479	1061.812012
241.064194	33.419106
244.114319	151.248886
258.090637	920.160339
259.074829	7975.249512
261.070282	174.450562
272.106079	417.089752
276.101105	1022.751404
277.089111	58.140793
290.113983	186.40979
300.140381	282.327301
318.147797	6131.354004
318.167633	73.997406
318.182037	45.981476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218795
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Encainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
INCHI=InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)
INCHIAUX=PJWPNDMDCLXCOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218795
SCANS=7312
44.049236	1206.869751
55.054489	362.043671
63.022518	170.956879
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132.044281	1544.651123
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224.105713	987.927246
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227.130508	119.169868
230.157455	78.661575
236.105942	84.77359
335.212067	1793.681152
335.231567	66.826027
353.222382	12169.426758
353.238495	45.387707
353.249847	105.249023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218796
PEPMASS=397.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mocetinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1
INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218796
SCANS=7313
51.02264	39.326321
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307.119354	182.512131
379.168091	748.185242
380.153473	12.371437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218798
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4E)-SUN9221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2
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INCHIAUX=NJODDWBWSIFQMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218798
SCANS=7315
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455.24527	30039.146484
455.272827	75.356117
456.270325	144.616348
457.228851	85.083076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218799
PEPMASS=425.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MCHr1 antagonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1
INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218799
SCANS=7316
36.949585	11.0
37.833138	11.0
77.035507	105.0
79.052742	196.0
79.608261	11.0
135.044006	3496.0
135.053757	80.0
135.662247	42.0
136.202438	34.0
136.345444	20.0
159.760391	11.0
246.246811	11.0
257.603577	11.0
456.00351	11.0
872.416382	11.0
1029.959473	11.0
1153.778564	11.0
1172.440063	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218800
PEPMASS=444.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sonedenoson [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1
INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)
INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218800
SCANS=7317
30.558388	11.0
71.337288	11.0
86.056671	65.0
123.080612	95.0
125.0961	109.0
140.002686	82.0
233.770462	11.0
257.09964	84.0
270.098389	61.0
289.050903	91.0
341.022034	50.0
444.106537	187.0
473.924896	11.0
558.615356	11.0
701.158752	11.0
807.714661	11.0
817.834045	11.0
861.428894	11.0
914.438843	11.0
1047.349121	11.0
1129.326538	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218801
PEPMASS=422.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sonedenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1
INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)
INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218801
SCANS=7318
41.037956	53.241402
43.017517	187.700272
45.033207	210.849991
55.01746	337.842316
57.033157	345.043762
61.02763	95.325531
69.03334	217.100906
71.011894	286.028046
73.027641	181.899658
77.038147	953.770508
85.029037	146.710938
95.048737	62.28965
97.02755	87.818733
102.047768	159.165955
103.053711	12653.188477
103.066574	138.479355
103.644173	11.96682
107.035164	93.31076
109.050606	495.659241
109.061768	44.018097
110.03434	39.814808
115.039124	68.315903
131.058792	105.383041
134.047256	62.072712
135.029663	4673.43457
135.03688	131.968094
135.04744	14.912236
136.025269	102.79351
139.03035	20432.646484
139.038559	71.275307
139.045197	124.633911
139.556244	22.020693
139.631836	14.097313
139.855911	11.279607
139.912201	32.085827
140.182999	23.250866
141.027313	2343.112793
141.039032	51.086014
152.056259	17225.019531
152.07074	69.723557
152.079163	56.738575
152.795883	19.577486
153.053116	192.800003
153.145294	18.979706
153.246658	25.753096
273.053192	92.616173
290.01297	36.667408
290.069153	54.17157
290.08017	13625.378906
290.09552	56.26395
290.124481	19.228382
291.109253	16.53368
292.089447	53.619789
421.224884	26.803162
422.12561	61.31118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218802
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
INCHIAUX=MFYSYFVPBJMHGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218802
SCANS=7319
41.038425	58.593616
43.018204	165.334808
55.017269	331.629761
55.053665	422.608948
65.037994	31.352837
67.054062	150.804733
67.056496	129.424103
69.033318	71.466095
69.069336	122.792412
77.037964	448.684723
79.05394	628.763733
81.033012	39.790955
81.069656	316.716553
83.048645	682.284119
91.053261	670.762695
93.069389	835.405884
95.085487	232.093857
97.064308	502.710541
103.052895	26.655268
105.06926	1485.128174
107.084663	786.157104
109.064522	204.00119
111.079689	71.77037
115.055298	99.567535
117.068634	98.822044
119.084412	802.958069
119.09256	41.504711
119.099419	16.018528
121.064514	994.636536
121.076309	58.158039
121.100647	312.563629
123.080505	100.218765
128.0625	181.788498
131.083313	237.74939
133.064713	154.612259
133.101212	204.871063
135.078918	248.329132
135.115967	278.30188
137.097488	54.627872
139.075638	49.025383
141.069641	82.073471
143.086075	192.412445
145.100281	400.74765
147.078659	243.591019
147.115585	29.612371
148.086929	277.993256
153.094437	44.416828
155.085678	55.94104
157.100235	162.80574
159.073242	36.463379
159.08313	81.403381
161.09581	211.409027
163.074768	55.117085
163.102173	21.841314
163.111145	2585.462891
167.083817	58.273533
171.082504	121.061302
171.117233	138.682297
173.095322	163.630508
181.103104	58.565903
183.117416	183.084732
185.132904	119.354584
187.113953	68.355858
189.088852	124.584274
189.125885	122.495392
195.113846	46.272297
197.130966	88.60025
199.111877	134.94342
201.094116	36.191708
201.126785	86.20034
209.117096	17.964787
209.132919	35.383476
210.134842	58.196354
211.11116	90.946342
211.149414	62.602402
224.119324	42.811089
224.155502	24.182497
225.127563	91.251457
225.163055	58.568924
227.106842	80.496506
227.142075	149.088654
229.197311	48.637829
235.152313	33.291317
239.14415	132.073425
241.123199	79.577972
241.157944	121.973877
247.148529	30.154072
249.122253	19.233442
251.141953	16.073261
254.157471	87.022942
255.137238	50.50404
256.174591	30.670135
257.153961	69.909073
258.160797	190.173599
261.148102	14.556156
264.155945	42.102123
265.159424	259.255066
267.138977	26.676922
267.173004	165.335739
269.151428	101.342598
277.154449	21.026808
283.169678	130.680481
284.164642	35.044495
284.176636	232.637314
289.158661	61.234283
295.16571	18.442852
297.184021	37.685226
299.163452	221.196777
301.188293	100.403931
307.174316	70.279205
313.178894	109.847786
317.174133	70.301651
325.181213	85.356781
343.192139	301.300995
361.200745	408.146606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218803
PEPMASS=444.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1
INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
INCHIAUX=GFBKORZTTCHDGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218803
SCANS=7320
42.033615	324.103516
44.048676	233.039902
56.049496	263.491821
58.064709	758.412903
67.054115	86.043671
68.048882	977.12793
70.05674	102.73233
70.064529	5008.421875
70.074455	13.493637
71.072227	55.489326
72.079796	367.045715
80.049911	32.713638
81.055145	127.096764
82.064392	1186.108032
83.059433	364.614166
84.079651	465.635498
85.075531	407.460449
85.088097	129.053528
94.063133	57.624203
96.068207	122.193657
96.080124	1045.864868
97.075371	1254.792114
97.087654	253.788651
98.08313	5458.429688
98.095848	261.540253
99.091316	251.782089
101.10659	64.278923
109.086853	54.034966
110.096954	77.528412
111.090996	1307.449097
111.1026	131.817551
112.092476	66.427658
112.112495	44.381145
113.106667	478.820648
123.090134	65.130547
125.107483	271.8591
128.061172	124.994774
138.111771	62.428078
139.122742	1109.314453
197.043533	188.88446
202.077209	137.918045
203.092026	59.45797
210.050827	108.710609
213.035294	100.755531
221.039062	252.052094
221.047974	119.859436
223.059006	182.106232
225.071335	30.228443
234.052109	80.188042
235.057312	690.386841
236.066345	1694.86438
239.08992	37.951756
251.052307	57.239204
251.082428	76.206802
253.071655	142.121063
276.084869	46.563908
278.103851	46.429897
292.116882	501.420319
293.111633	285.369049
304.044952	1221.398315
304.114807	59.723003
306.119659	52.787148
307.126648	140.823502
318.130402	38.81699
320.130768	95.232773
334.143982	39.48904
335.157898	1354.950562
336.153198	28.209137
336.170349	79.163849
344.076904	2419.299561
344.093079	78.032402
345.091644	29.804012
346.07196	70.746506
346.092865	229.700424
358.102264	23.602318
399.121002	132.85257
401.13327	305.033508
429.155151	679.564087
442.161407	64.082336
444.178284	6389.307617
444.233337	23.151472
444.261047	28.149532
446.17099	338.056854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218804
PEPMASS=470.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6442925 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12
INCHI=InChI=1S/C23H18FN5O4/c24-17-7-6-15(21-26-13-33-27-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
INCHIAUX=PWHYZONBXFMWNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218804
SCANS=7321
43.017696	47.272335
470.125549	154.175232
470.130798	63.632751
814.049988	24.4165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218805
PEPMASS=448.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6442925 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12
INCHI=InChI=1S/C23H18FN5O4/c24-17-7-6-15(21-26-13-33-27-21)19-18(17)16(12-25-19)20(30)23(32)29-10-8-28(9-11-29)22(31)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
INCHIAUX=PWHYZONBXFMWNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218805
SCANS=7322
51.02264	45.992878
77.037918	2426.379639
95.048546	247.296951
105.032906	10388.956055
105.04364	249.258881
122.040024	95.744469
132.023636	79.888634
140.465805	20.658958
147.035599	187.825668
148.018433	36.827137
161.024597	21.398029
174.046265	1018.057922
174.057129	53.778252
174.091156	109.13192
175.030533	295.050079
191.118301	155.188446
202.040985	4883.70752
202.059219	47.675549
203.059341	40.998417
217.096786	129.466782
230.03653	6577.845215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218806
PEPMASS=393.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arterolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218806
SCANS=7323
41.03809	52.462006
43.017643	49.459496
55.017517	1001.286072
55.053864	4561.623535
55.060635	95.987457
57.033455	152.953751
58.064476	336.143311
67.053703	372.965057
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72.055428	69.278442
72.080322	24747.753906
72.089104	227.293488
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72.921936	18.309679
73.062897	63.552692
73.077057	81.984581
77.038063	106.349007
78.047157	201.513443
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80.06781	59.81205
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83.08503	1863.438354
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87.091698	234.109467
89.107819	55.810902
91.054321	677.704712
93.069435	2031.594482
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103.053474	579.310303
103.061066	14.027005
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107.085236	197.376846
108.05658	226.737549
111.080437	901.079102
117.070366	254.489655
119.085083	148.612595
121.064491	2041.897705
121.101303	877.692322
121.612404	15.851471
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131.085052	89.446861
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138.090942	470.713074
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148.110275	139.042252
150.10318	3848.514404
167.105682	464.15332
189.163467	93.017494
192.138168	2929.07373
199.146423	36.949768
199.153076	51.265892
207.151169	56.688694
209.164261	199.318604
210.148773	14945.670898
211.698044	10.782077
223.149918	55.040714
226.141006	64.660728
227.175873	10601.03418
227.186478	18.559544
227.19603	115.356621
228.158463	40.043598
228.169708	36.386723
243.168701	494.074768
259.167114	65.745422
375.265411	78.190994
376.252014	15.445463
393.277924	185.954849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218808
PEPMASS=336.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
INCHI=InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=YYUAYBYLJSNDCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218808
SCANS=7325
42.034428	155.841064
43.018219	87.680367
44.049309	772.198181
44.056702	14.159673
53.038109	74.198593
54.033863	50.248722
55.016621	50.558552
56.012424	47.600471
56.049541	149.017685
57.044365	51.855412
58.028625	143.912079
68.981705	62.098988
69.008446	85.963165
69.043663	175.976715
69.991661	310.228912
70.02742	55.057095
71.060051	155.326279
72.043694	594.291748
76.03067	58.542019
77.037865	281.532593
82.029709	21.429966
83.022964	123.055634
85.009384	62.446156
91.053513	353.014343
95.083427	17.189604
96.003006	36.184818
97.00946	345.876556
97.039505	45.176743
98.98912	32.008518
99.054779	4678.177734
99.0616	132.553375
99.068283	68.830101
100.051376	38.785301
104.02536	337.556396
104.04892	54.002792
105.032562	472.928528
109.010155	316.260498
109.065483	17.507473
111.043968	12.599113
111.055626	52.699741
111.079193	29.684261
113.007004	40.135723
117.055992	108.543449
120.020729	117.133171
122.989006	23.189949
123.08139	47.680172
124.983704	10.528762
125.004372	118.207069
125.034256	1166.606079
125.042564	84.148705
126.065895	45.781673
128.049515	55.766777
135.998032	41.025036
136.020447	50.323589
140.998199	46.549305
146.059341	163.16748
150.034912	19.28006
151.990524	119.813454
153.000702	483.593292
154.077499	11.399122
162.001572	18.291388
164.016846	229.040649
168.995422	523.758423
182.026474	75.735573
194.027023	30.594135
210.021942	1105.140747
238.017044	15.235762
336.188171	24.68021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218809
PEPMASS=389.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1
INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218809
SCANS=7326
29.684189	23.599365
43.017365	44.095627
85.027779	29.669664
85.063728	22.779812
93.069344	27.084814
123.078873	17.251783
135.013046	25.192739
144.068344	56.680817
145.075607	246.219894
156.080276	24.066238
157.076797	34.93631
159.091248	3039.652588
159.100006	27.570042
159.107864	37.328358
160.076019	127.168541
173.072708	74.666656
176.039581	99.834221
189.046463	57.43433
201.100266	268.067047
201.105743	29.469988
203.082199	104.835388
204.089417	4731.836426
205.067154	26.891512
205.07254	201.294052
205.079086	51.611576
205.087265	137.113876
207.057129	54.161995
231.07019	28.49991
231.076736	64.869896
235.05394	1312.112061
236.06543	27.200808
237.048645	24.387014
246.099884	3608.939453
246.115509	23.151522
246.129639	13.264294
312.09259	45.793331
346.053741	45.071442
347.050201	30.55336
347.061798	393.444824
347.068268	71.682365
349.058258	60.734852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218810
PEPMASS=411.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1981 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1
INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218810
SCANS=7327
95.086487	42.982105
111.045845	27.117985
123.079445	120.863808
157.102417	30.340698
205.127594	34.607643
223.085236	35.781487
223.089218	19.382103
412.057312	29.517897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218811
PEPMASS=345.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160704 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2
INCHI=InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)20/h3-9,12H,2,10-11H2,1H3
INCHIAUX=JVCSQMQRKBBECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218811
SCANS=7328
43.017372	33.391411
55.017479	3213.021973
55.023029	54.381466
65.039261	39.174358
73.028252	243.014771
77.038071	122.910522
90.031975	93.257607
92.049866	116.508522
95.083694	31.269924
98.999084	309.194794
105.03215	228.816208
105.036049	96.422646
126.010223	357.105713
139.98996	89.743607
153.021225	50.785076
167.000809	139.769165
179.073837	115.982056
194.083115	322.822937
195.085327	19.585852
210.079727	332.705475
214.041473	421.227203
216.042313	109.391502
218.059753	41.959587
221.070801	84.568222
222.078476	199.628418
229.05336	948.33606
230.06427	97.714149
231.06868	231.709442
240.042175	46.613426
242.075775	79.788055
245.034256	41.161503
245.047455	2997.811035
245.05455	22.209627
255.06958	150.795883
257.047241	4014.182617
257.058563	134.259567
259.035736	44.357822
259.102203	76.22744
267.111542	57.343391
268.119141	221.094162
268.126038	64.874344
283.098846	47.44257
290.079865	44.442116
291.091888	90.758606
300.056946	45.347565
301.110107	35.884804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218812
PEPMASS=367.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160704 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2
INCHI=InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)20/h3-9,12H,2,10-11H2,1H3
INCHIAUX=JVCSQMQRKBBECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218812
SCANS=7329
22.818796	20.0
38.034344	11.0
55.053902	84.0
72.391785	11.0
106.072151	122.0
127.553314	11.0
137.096558	104.0
188.037552	11.0
237.183151	28.0
254.016434	11.0
263.138428	70.0
272.317627	11.0
278.018005	11.0
366.156952	45.0
367.215607	59.0
367.272766	89.0
409.863586	11.0
454.328125	11.0
474.184784	11.0
590.583252	11.0
599.379272	11.0
628.423279	11.0
1045.298828	11.0
1193.203491	11.0
1193.33374	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218813
PEPMASS=519.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RAF265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2c1ccc(Oc1cc(-c3ncc(C(F)(F)F)[nH]3)ncc1)c2
INCHI=InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
INCHIAUX=YABJJWZLRMPFSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218813
SCANS=7330
78.03315	89.364693
79.054695	51.392353
91.054802	130.814072
92.048164	310.559387
105.043297	86.006241
119.059822	242.941422
130.051712	103.847641
132.055298	141.186249
145.063278	390.087006
148.05011	100.274475
186.05043	129.83783
193.043625	139.787216
210.045578	116.854424
213.051819	195.176163
285.094299	131.785583
290.08786	302.391541
291.101288	282.509338
305.099243	76.325745
358.090363	55.172409
359.096222	74.797386
459.115387	111.000725
460.117889	22.898266
471.135956	129.62117
472.138367	17.707357
479.122986	441.410126
491.142731	190.031662
499.130066	9446.107422
499.153442	137.740707
503.107697	36.898708
504.110901	241.858582
519.096436	39.941185
519.106445	39.463177
519.135986	32122.912109
519.163757	341.77356
519.32373	11.663809
520.664612	15.474333
520.888062	18.603073
521.162781	81.125107
521.304199	29.282167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218814
PEPMASS=413.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=160588-45-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12
INCHI=InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
INCHIAUX=MUJBUUDUXGDXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218814
SCANS=7331
43.017643	46.475582
77.037964	145.862518
91.041176	696.2948
97.031754	1433.886108
105.032867	219.836884
109.051193	216.257996
109.065582	17.805338
109.0989	23.081226
111.038589	68.95034
111.047066	14689.128906
111.055038	227.835831
111.063583	183.69487
112.04364	42.078213
124.019585	54.854942
145.008224	56.827507
178.076431	336.23465
193.065109	336.44458
207.080566	4979.086914
207.092133	66.006317
208.07724	88.072914
247.092285	72.924248
254.093674	460.520782
254.099686	83.870735
274.101471	477.574127
282.090332	704.898499
284.088135	576.435364
300.081329	100.800156
302.097565	10922.202148
302.111115	51.464691
303.082001	111.204727
303.091125	174.463928
303.10498	27427.193359
303.115234	28.565695
303.125244	214.403137
304.370239	14.523787
304.602936	14.110455
304.655426	13.899331
304.899323	22.723206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218815
PEPMASS=439.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218815
SCANS=7332
77.038155	388.344147
89.038216	3734.628662
103.053627	1385.400635
116.048737	7600.808594
119.073547	80.111107
128.049454	273.057404
130.06488	5341.538086
131.807404	35.419361
134.040085	432.197205
144.043915	26466.935547
158.059006	969.45166
224.087051	258.698975
250.080734	72.691742
251.09845	102563.117188
251.117172	2019.27417
251.250473	31.770615
251.558929	144.562759
251.568695	202.878189
251.747894	33.179214
251.957993	18.996412
252.074158	109.853073
252.376999	51.634396
252.591019	63.064522
261.081635	191.268845
277.077637	1161.80896
278.425903	18.584225
279.07251	85.537643
279.092712	52605.746094
279.113037	444.229492
280.075684	166.433716
280.493347	31.182802
280.706085	25.827961
280.76059	53.953415
281.216034	32.885307
296.11969	642.168579
394.135406	1648.962158
394.157684	24.93189
422.130157	1059.04187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218817
PEPMASS=405.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlormadinone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
INCHIAUX=QMBJSIBWORFWQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218817
SCANS=7334
43.017521	1925.822144
43.028755	39.364075
55.053711	169.776505
59.048794	277.615082
67.053802	343.037903
77.03772	93.992828
79.053772	518.178162
81.069824	146.132248
83.047638	120.470512
91.052979	831.930969
93.069275	595.564514
95.084358	313.026154
97.063301	605.549255
105.069962	915.726746
107.048798	175.746185
107.085258	450.495483
109.065437	243.123871
109.100586	508.788025
111.080902	134.158936
117.068428	222.187119
119.08503	506.125946
121.065361	117.01532
121.100777	305.401764
129.069107	293.736847
131.085434	605.466064
133.064331	76.304466
133.100647	1380.626465
135.080139	234.190521
141.070328	139.989899
143.089661	147.231949
145.101059	737.940308
147.115448	282.978485
155.085114	447.782806
157.100632	444.156097
159.07869	199.856934
161.094849	119.730309
168.093811	197.699326
171.079453	391.179565
171.115082	226.233124
173.095718	333.445221
173.132309	257.341919
175.111099	498.280518
177.05011	79.98539
179.085846	150.941864
181.041626	82.241364
181.101562	313.075317
183.116486	336.067535
185.134857	103.309265
187.110977	130.857574
189.048157	88.055939
191.062668	72.373863
195.055649	121.367111
195.116119	221.776917
197.13324	82.656235
205.100494	118.628174
207.058533	687.12616
209.133713	202.804535
211.112747	123.9459
215.104858	154.460114
219.117828	80.314499
221.096451	80.63987
221.139893	21.914137
223.107986	26.892654
223.148285	622.805603
225.127441	242.879562
232.124588	79.697884
235.086807	81.532669
235.148712	131.718292
239.142288	120.067001
243.079224	79.502426
245.111404	263.5802
247.147598	200.921234
249.163589	397.403687
250.134644	133.39473
251.14241	495.049072
251.164337	56.015881
253.099136	97.565308
263.178345	126.698715
265.158539	940.97052
267.174744	3328.442383
284.131683	48.151611
285.142944	143.577499
286.10968	220.034561
287.115784	479.699738
291.175568	488.631531
301.136383	2967.520508
301.171722	60.036018
303.130066	503.153473
309.186066	925.984253
317.242523	84.610802
327.152985	368.690216
345.161987	361.81131
347.213226	15.123127
387.252502	45.409927
388.244812	73.256241
405.260712	60.178337
405.296967	14.684299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218818
PEPMASS=493.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eth 615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1
INCHI=InChI=1S/C31H25FN2O3/c32-26-6-3-4-23(18-26)20-34(19-22-8-10-25(11-9-22)31(35)36)28-14-16-29(17-15-28)37-21-27-13-12-24-5-1-2-7-30(24)33-27/h1-18H,19-21H2,(H,35,36)
INCHIAUX=KRCUWCAUDKTMPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218818
SCANS=7335
42.228687	124.0
57.013695	104.0
64.98526	71.0
77.039284	188.0
83.028702	560.0
85.368889	114.0
89.277061	58.0
92.049606	214.0
102.044525	95.0
105.034302	272.0
105.042641	117.0
107.048325	9675.192383
107.05629	100.0
107.061165	132.0
108.502579	53.0
108.79071	52.0
109.036575	102.0
109.044281	41698.808594
109.056519	472.662292
109.599831	55.0
109.905876	67.0
109.923988	50.0
110.032692	145.0
110.10849	50.0
110.640282	57.0
113.074959	43.0
115.054756	350.342102
117.056778	180.0
120.007202	94.0
120.01236	92.0
120.043999	430.0
122.041359	189.0
128.048691	117.0
130.06459	503.0
130.073837	92.0
135.004822	178.0
135.035507	103.0
135.043503	40426.0
135.060959	184.0
135.077484	49.0
135.677429	58.0
136.252319	57.0
142.060226	176.0
142.071198	102.0
142.911118	71.0
143.048218	107.0
143.072556	18572.0
143.087662	129.0
143.095657	70.0
143.762924	52.0
143.932465	52.0
144.068985	276.0
144.089111	139.0
144.51152	62.0
151.291855	101.0
159.062317	131.0
174.423355	73.0
179.086349	315.0
179.098618	56.0
183.061371	102.0
184.067886	72.0
197.077255	61.0
198.081757	69.0
199.091019	904.0
199.102097	86.0
205.085709	119.0
206.092346	75.0
212.067215	131.0
212.376099	72.0
214.068634	46.0
215.074005	101.0
216.082336	3975.0
217.580383	44.0
218.120514	55.0
224.070862	65.0
230.096817	254.0
234.092361	67.0
235.097595	666.243774
235.832962	45.0
240.062988	133.0
240.072723	110.0
241.073715	540.0
242.080322	2882.0
243.20018	47.0
243.722168	43.0
247.095367	110.0
248.107544	1125.292725
248.11853	120.0
249.102737	1804.819214
249.119003	87.0
249.974976	47.0
255.086426	58.0
256.096832	201.0
257.974274	45.0
263.118225	1565.831421
263.133331	84.0
276.099121	59.0
317.519226	101.0
322.122772	120.0
340.091675	118.0
343.125153	69.0
349.787506	44.0
350.07251	91.0
350.090149	66.0
350.119141	9095.770508
350.137756	170.0
350.287048	50.0
351.108398	190.0
357.139679	2219.711426
357.160706	89.0
357.172577	74.0
358.194397	77.0
359.137299	68.0
359.536255	49.0
383.137238	942.027039
447.188599	555.972168
493.194733	3472.905762
846.517151	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218819
PEPMASS=458.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127481-29-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2nc3ccccc3cc2)cc1
INCHI=InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
INCHIAUX=JOIXGLLMSDPZDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218819
SCANS=7336
89.038101	91.614685
91.053375	5800.153809
105.069908	773.7453
107.049095	2265.472412
115.053719	8200.411133
116.072617	93.278305
128.048828	589.7901
130.064407	2465.475098
131.084778	10463.181641
140.048553	1171.615967
142.045776	154.002075
142.064407	53036.839844
143.072708	115115.0625
143.087677	1740.954834
143.96965	26.697224
145.013931	42.66259
145.063766	95.20282
160.075333	1052.375732
160.081451	252.458267
233.118988	338.220245
234.059357	847.458618
235.099594	205.362915
236.106125	2214.377686
248.107468	4353.129395
262.121948	1134.203003
366.18573	22314.748047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218820
PEPMASS=376.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Theodrenaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCNCC(O)c2cc(O)c(O)cc2)n(C)c1=O
INCHI=InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
INCHIAUX=WMCMJIGLYZDKRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218820
SCANS=7337
44.049072	196.875244
54.035259	21.111679
56.016113	14.554864
63.021824	23.682632
69.044434	42.190708
77.038406	551.819702
79.053566	1142.501343
79.063423	36.826366
83.048149	27.558426
89.039444	144.293198
93.032272	101.346107
93.04451	35.777416
95.050949	26.485413
95.0597	167.644806
97.990997	25.356863
105.044746	57.41069
107.048828	3239.026611
107.059631	83.55201
108.030693	26.954134
109.028008	98.316086
110.071007	48.024128
111.043335	113.135124
112.084465	19.859058
115.072792	10.191806
117.033508	130.524719
120.054985	12.252996
122.071358	168.635742
123.045586	26.328053
123.055298	82.997314
124.050369	397.937286
134.070435	82.15715
135.044205	2187.551025
136.087677	101.931618
139.095627	39.488129
149.080109	23.10774
150.065933	100.905846
153.054672	986.776489
153.065704	15.301563
163.098129	166.773529
167.094971	42.25058
181.071915	623.417725
197.014908	32.14016
207.087799	2335.374023
207.103867	26.886034
224.105179	40.972061
224.114655	2265.262695
225.901413	12.282714
225.922729	11.186831
377.224243	34.753521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218821
PEPMASS=311.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aplindore [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2c(ccc3c2OC(CNCc2ccccc2)CO3)N1
INCHI=InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)
INCHIAUX=DYJIKHYBKVODAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218821
SCANS=7338
20.823366	10.404705
36.001144	45.945782
39.022297	268.414612
54.032898	29.521393
56.049416	506.813873
63.022793	406.117981
65.038147	7000.84082
67.664993	25.467649
90.989616	45.25436
91.013573	37.966576
91.036316	154.626373
91.043053	13.320922
91.054092	167552.125
91.065506	3192.70874
91.325012	36.92387
91.330994	496.526306
91.336983	399.203827
91.407089	12.99194
91.559311	14.647997
91.58886	15.668398
91.616188	77.840118
91.623962	24.221897
91.660011	20.491583
91.739738	16.326359
91.765823	43.5704
91.908249	58.697914
91.935921	16.326359
91.971748	32.747494
91.983353	43.966297
92.013733	21.919033
92.027802	21.093781
92.12426	35.959232
92.187584	35.173038
92.326355	58.915371
92.408386	15.58152
92.525284	32.775398
119.049576	83.344772
134.059708	255.545364
136.039307	156.08728
137.047836	212.939545
149.047134	124.862061
161.049301	129.802322
162.05426	772.79718
174.054169	150.968582
190.050415	91.077415
191.058701	916.384399
203.057831	1184.730225
220.085464	1853.229004
233.094116	181.3909
250.21109	10.404705
282.110535	84.146515
312.140961	88.854919
966.390076	10.086877
1129.045166	10.086877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218822
PEPMASS=466.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIIB028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(Cn2cc(C#CCCOP(=O)(O)O)c3c2nc(N)nc3Cl)ncc1C
INCHI=InChI=1S/C19H21ClN5O5P/c1-11-8-22-14(12(2)16(11)29-3)10-25-9-13(6-4-5-7-30-31(26,27)28)15-17(20)23-19(21)24-18(15)25/h8-9H,5,7,10H2,1-3H3,(H2,21,23,24)(H2,26,27,28)
INCHIAUX=BMZGPNGECPQAGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218822
SCANS=7339
44.134804	10.421071
55.016937	120.840759
69.031593	253.994461
77.038353	1173.419678
77.832741	21.578583
79.053658	238.999649
80.04924	163.575119
91.054405	535.78894
91.069633	67.31398
93.05558	49.421764
93.069672	2545.287354
94.040993	349.623474
106.066071	86.105354
108.081306	125.313637
120.080742	8056.691895
120.09034	210.045456
121.076782	110.105698
128.980392	10.421071
136.075317	3391.243408
150.091354	4660.316406
150.101837	150.991501
159.030441	98.103622
176.10585	77.631432
218.120209	441.765533
219.050598	139.739563
238.040741	107.894302
317.124908	567.468018
318.108948	497.506256
332.149841	834.84668
335.137878	287.945404
350.161346	2009.772827
353.101166	80.683594
368.12793	2876.879395
386.137543	13270.394531
387.923462	42.315369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218823
PEPMASS=349.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218823
SCANS=7340
42.032207	174.77124
43.027199	189.393784
51.023735	241.63237
53.03793	731.980408
54.032978	99.289215
55.028099	297.63562
56.048759	49.093136
57.043758	78.722221
65.037582	361.447693
67.042755	146.588242
69.044586	212.841507
70.064758	290.723846
71.030067	341.253265
71.059372	162.601303
72.025459	225.862747
75.994987	528.999451
78.032898	580.173218
81.044312	952.336609
82.027817	168.741821
82.039856	80.681374
84.025414	264.465668
85.020523	77.334969
88.991455	131.122543
92.049294	200.02565
94.039871	450.155212
95.058846	98.125824
96.055267	907.687927
97.019615	1203.307983
98.039871	2669.032715
98.050926	105.485298
98.07132	503.029419
99.035469	1024.466064
100.988968	250.897049
103.005341	1267.924805
103.028496	75.676468
105.045174	814.252869
106.039429	386.009003
108.056221	466.212402
109.050903	255.186264
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115.004929	479.737366
115.029877	249.666656
117.003174	129.669937
118.05368	185.09967
119.060509	968.275513
120.042038	231.233658
120.055847	994.330078
120.06604	116.462418
121.050766	505.524506
122.068268	42.369282
122.946831	60.941181
123.034988	104.856209
123.066765	12632.799805
124.242683	23.635622
125.050919	24456.648438
125.064964	96.086601
126.048004	347.371216
128.000931	454.848053
129.021317	631.465698
129.99649	83.011436
130.040436	95.132355
132.044006	114.063728
132.05632	146.45752
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136.062836	104.815361
139.005692	295.683014
140.000565	698.331055
140.013458	169.84314
142.077347	81.936272
144.020325	518.09906
144.055634	172.230392
145.027618	1162.276489
145.047729	71.191177
147.024689	153.54248
147.054138	117.571899
147.066528	1095.339844
148.061157	1699.016357
148.074005	436.826202
148.078842	109.353104
152.002197	122.132355
153.022705	107.49836
154.016556	210.116013
156.031921	944.996704
162.07756	3569.494385
166.015701	74.826797
167.012314	287.447693
168.032379	124.607841
170.011917	110.514702
171.044815	75.450981
172.057587	157.949341
173.071854	248.303925
181.028366	419.032684
183.029922	199.023132
183.043335	5330.850098
188.081039	177.104568
189.088364	5500.645508
198.052032	120.699348
208.038513	2727.424805
209.034866	234.503082
210.054901	170.983658
211.316803	10.462419
212.052612	76.84967
215.102661	229.076797
224.056686	1621.857788
225.065033	31871.919922
225.083969	217.338226
226.044235	50.120914
226.227554	23.537582
226.669159	29.462418
226.866913	16.473856
227.062347	3431.769531
249.064636	116.694443
251.079681	1174.085205
253.077499	77.740196
308.084167	105.84314
312.071503	82.300652
329.094543	65.196083
330.104401	121.629089
332.080109	298.901947
349.108521	10521.919922
349.13028	253.715683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218824
PEPMASS=380.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxypertine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(CCN3CCN(c4ccccc4)CC3)c(C)[nH]c2c1
INCHI=InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
INCHIAUX=XCWPUUGSGHNIDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218824
SCANS=7341
42.033886	684.668701
70.064445	13949.449219
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115.054337	111.704811
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160.100113	2426.511475
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174.090332	1013.854492
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192.10083	60.868267
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203.094818	1827.978149
204.008987	17.868269
204.107346	74.683037
218.117325	11842.610352
218.12764	105.594902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218825
PEPMASS=337.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ar-H047108 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12
INCHI=InChI=1S/C20H24N4O/c1-5-15-8-6-7-12(2)17(15)10-22-18-9-16(19(21)25)11-24-14(4)13(3)23-20(18)24/h6-9,11,22H,5,10H2,1-4H3,(H2,21,25)
INCHIAUX=IDSZXCFCCNVXER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218825
SCANS=7342
41.037743	282.211273
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131.08519	11491.838867
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134.215958	24.036469
134.503601	52.849651
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158.071426	81.352287
188.080139	125.826797
203.093231	361.879974
205.107437	294.457336
217.109451	170.050949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218826
PEPMASS=415.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218826
SCANS=7343
20.80332	13.378381
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178.648346	12.310696
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328.094818	26.779655
328.100616	447.006287
355.149689	111.183434
356.155182	49.714386
370.110748	332.077881
415.170013	356.475403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218827
PEPMASS=326.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1
INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218827
SCANS=7344
39.02203	85.766525
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284.218414	61.424999
326.248413	5132.071289
326.268524	37.23698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218828
PEPMASS=605.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR 139317 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)N1CCCCCC1)C(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(Cc1ccccn1)C(=O)O
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INCHIAUX=LIOKMIQQPDDTNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218828
SCANS=7345
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506.229279	23.994402
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218829
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC1C(CCNCc2ccccn2)OC2OC(C)(C)OC21
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INCHIAUX=RYTDBXGTUHZAOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218829
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201.117416	45.563007
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219.112885	1454.153076
220.120789	51.501205
224.163376	115.408974
225.177353	38.761105
241.128128	73.052887
241.135269	197.991898
259.142822	96.104218
264.194366	54.736816
287.211853	70.367607
289.230225	216.630127
299.208313	121.346252
317.222015	819.466248
335.234314	154.664658
375.263519	1280.95813
393.273956	1670.670532
394.270386	37.682053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218831
PEPMASS=607.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC647055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)-c1c(C3CCCCC3)c3c4cc(cc3)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C(=O)C(=C2)Cn14
INCHI=InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)
INCHIAUX=UOBYJVFBFSLCTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218831
SCANS=7348
55.053253	131.190796
58.063389	136.465927
70.071373	61.076458
81.069008	46.145634
97.064423	92.803673
99.078979	21.837786
100.075264	1863.626953
100.087585	73.328285
101.059357	50.728863
109.100769	52.03236
113.097099	63.022003
121.101776	34.769241
123.043533	35.820965
123.0802	152.77565
130.111343	163.010986
137.09523	60.783916
160.11911	53.710819
163.109695	40.173954
165.090027	49.007885
181.084381	32.665157
205.120697	25.169886
208.107193	52.058392
249.106384	28.579901
249.191147	17.998646
260.107361	203.101471
262.087341	27.710979
288.100739	125.722099
291.155029	36.413792
293.176514	31.756124
316.095612	344.097168
316.168518	108.239014
333.240356	20.078211
335.220703	51.106953
344.167786	106.876442
345.160706	557.844727
347.139099	34.700157
362.237366	49.01767
365.134064	27.554441
370.179932	382.219147
373.154907	1356.202026
385.191528	46.315346
389.152496	24.295111
398.1763	1150.313843
399.209686	47.124897
413.188416	152.028748
418.21344	237.993301
423.302704	31.165052
427.238739	2110.029785
435.312378	42.12056
444.192871	81.92202
445.223083	106.737335
446.182648	36.855175
446.207489	3162.10498
452.23407	1641.007568
453.212524	48.390984
455.09668	20.805361
455.23291	6149.506348
460.210876	63.10556
469.247467	215.980453
470.249969	304.408966
471.226196	236.660583
471.246796	36.626045
472.854492	11.806747
500.291016	228.4133
510.280518	219.909271
526.265137	147.583954
527.296509	200.838959
527.30719	57.012482
528.047363	19.612558
528.286743	10269.412109
528.308777	261.081543
528.31488	94.206009
529.074219	13.685402
529.218506	26.836887
529.268372	205.795883
529.349548	31.756544
547.362366	32.185413
607.258118	180.837509
609.396851	33.430664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218832
PEPMASS=317.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)
INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218832
SCANS=7349
43.02887	78.063416
57.034359	59.791859
68.023804	85.938583
71.990967	47.199615
84.959244	727.000854
87.00071	97.126457
101.948906	70.423927
102.971245	48.357449
114.995132	74.504196
129.022568	1976.164551
129.029678	158.630096
129.040512	54.173168
130.008072	42.122223
157.0177	1519.250854
162.97406	278.43689
163.17659	17.012846
167.98555	38.726467
185.012146	2745.56958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218833
PEPMASS=352.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pirenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3c2nccc3)CC1
INCHI=InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
INCHIAUX=RMHMFHUVIITRHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218833
SCANS=7350
23.10075	21.782543
42.033161	2506.52417
42.038891	138.069916
43.016819	25.365637
56.048763	126.010979
57.057446	23.240629
58.064526	204.352982
70.047104	45.149258
70.064484	51872.6875
70.07016	16.371994
70.074821	573.367371
70.136017	25.77475
70.308197	56.736572
70.314064	38.655064
70.479889	16.615866
70.569641	12.657908
70.742828	12.372973
70.751381	28.053112
70.8032	13.835429
71.061523	233.629883
72.06311	26.416039
72.080231	174.951828
77.038803	68.262993
80.049545	94.403656
82.064972	282.639862
83.060303	253.75737
84.041435	34.923122
85.075035	363.108948
86.059502	123.813011
93.044212	214.514755
93.069115	52.613167
96.066437	40.725323
97.075729	278.100769
97.088753	44.026768
98.083557	5907.743652
98.091568	83.490524
98.097282	31.263374
105.0336	205.972427
111.091248	183.401367
112.093132	59.172703
112.10141	169.974518
113.071487	10.980189
113.078094	59.989773
113.107109	27037.726562
113.121933	174.332886
113.620934	30.661123
113.831551	32.227196
113.982239	28.49917
114.123314	24.307281
114.18531	28.456764
120.055534	73.695213
120.082565	58.006836
141.102798	300.826599
150.091064	96.4244
196.061478	302.611969
196.086609	539.814636
206.072235	186.246201
212.082047	539.918701
224.082108	1583.300415
252.077377	4590.251465
252.094681	60.279568
253.094574	48.420242
352.174652	461.580688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218834
PEPMASS=318.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749339 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)C
INCHI=InChI=1S/C13H23N3O4S/c1-4-19-12(18)6-5-11-13(16-21-15-11)20-8-10(17)7-14-9(2)3/h9-10,14,17H,4-8H2,1-3H3
INCHIAUX=DBEGNXOXYRIVLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218834
SCANS=7351
37.946739	42.287354
39.021568	185.009094
41.037888	616.270386
43.016819	134.228516
43.053623	766.941284
44.049076	375.791748
54.033535	152.266937
55.016521	301.631317
56.035454	137.273804
56.048851	25326.527344
56.057957	417.278412
56.266388	55.61652
56.27113	19.096125
56.461155	34.21719
57.032597	702.025024
58.064625	361.844025
58.994068	202.93222
59.989418	762.758423
61.010258	172.192307
62.005421	578.722778
70.064293	107.626694
72.043961	677.151489
72.080284	4014.504395
72.092186	123.036201
74.005135	270.271423
74.059624	12764.110352
74.78772	55.816772
75.287338	10.518099
75.983337	384.875641
80.04834	92.144791
81.056374	199.789505
81.070282	235.945786
82.027794	101.325783
83.990501	391.002228
84.079582	156.346191
86.005356	1540.473877
98.096466	6843.271484
100.038544	342.579285
101.015465	132.361984
104.016907	1045.951538
111.090912	123.556534
111.983734	395.570099
112.021019	240.115448
114.996597	612.965881
116.106979	19657.990234
116.1185	121.477974
117.104607	139.881363
123.050636	62.328018
128.070435	375.186523
129.011505	9498.126953
129.084793	23.445702
132.011597	2191.923096
134.007263	128.92984
143.028366	94.450172
155.02832	629.999268
157.006729	7153.056641
160.043198	1169.626831
171.022751	810.171753
183.023163	521.479675
185.037933	300.603943
212.049011	355.131226
213.032867	2567.576904
215.051224	110.300911
230.060501	1721.43811
231.044418	455.619812
231.054428	228.117676
258.090851	902.283142
259.074554	6242.213379
260.071899	213.399658
272.106812	244.908188
276.102386	470.33548
290.11911	179.67421
300.138885	389.361969
318.148529	4949.146973
318.169983	93.466393
318.180115	87.880081
319.355042	26.866528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218835
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Encainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
INCHI=InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)
INCHIAUX=PJWPNDMDCLXCOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218835
SCANS=7352
24.231474	18.312269
39.022987	76.608421
44.048691	340.880524
51.022713	223.449722
55.05439	144.585434
63.022346	93.280891
64.030815	85.079926
65.03817	133.020706
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70.064804	209.298141
77.027634	13.270278
77.03817	7866.012207
77.047012	155.283493
79.053452	1189.304932
84.0802	349.206329
91.053604	401.006256
92.025528	2336.479248
95.04924	353.778015
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105.044449	344.714813
106.064018	246.724121
107.048645	5877.848145
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121.065025	1367.245117
125.06031	662.882141
132.04454	555.270264
134.716095	43.076221
134.999512	58.281384
135.012283	43.36171
135.02861	111.713043
135.035431	78.737175
135.043945	76724.585938
135.056946	1909.703857
135.132034	26.39817
135.242325	22.744371
135.380234	35.442783
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135.556671	30.091398
135.611359	51.655712
135.639343	56.783104
135.859268	20.442188
135.896866	41.473076
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135.974579	19.920292
135.980881	10.69756
136.018997	34.097458
136.065018	42.263485
136.07283	21.315626
136.080597	17.046822
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136.35878	11.692944
136.394196	34.650665
136.432159	20.379263
136.57785	19.191711
158.097778	83.627892
186.12767	64.595177
209.079727	45.54335
224.106873	860.959595
310.178619	73.016907
335.200531	20.944521
335.212341	1317.071655
351.205841	96.748596
353.22226	10011.488281
353.35495	15.097256
354.148407	28.678783
354.213074	126.051697
354.446838	16.256433
354.832062	16.204344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218836
PEPMASS=455.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4E)-SUN9221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(=NO)c2c(C1=O)n(CCCCN1CCC(C(=O)c3ccc(F)cc3)CC1)cc2
INCHI=InChI=1S/C25H31FN4O3/c1-28-14-11-22(27-33)21-10-17-30(23(21)25(28)32)13-3-2-12-29-15-8-19(9-16-29)24(31)18-4-6-20(26)7-5-18/h4-7,10,17,19,33H,2-3,8-9,11-16H2,1H3
INCHIAUX=NJODDWBWSIFQMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218836
SCANS=7353
42.033356	100.360916
44.048923	1483.113037
55.053646	511.530487
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93.054871	106.286522
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149.108154	85.6651
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159.091721	838.368958
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220.113937	889.15155
230.13002	216.225601
244.144928	59.379395
246.125854	57.151463
247.135757	53.181732
248.139236	9143.146484
250.153885	221.090469
260.143921	374.669983
262.159821	3869.09082
287.186432	74.619576
311.191528	72.659996
315.216339	45.696453
368.211823	168.621689
371.174225	194.394501
380.207214	55.630138
381.215271	48.53754
394.191071	51.753273
398.223602	72.564697
410.190002	43.305969
410.223022	55.471947
412.20343	2638.44165
412.233032	65.476982
424.202271	153.383774
437.234375	147.060883
437.256805	46.037762
453.218597	130.257385
455.245667	21131.712891
455.271179	65.934875
457.235535	54.970257
457.249664	96.364853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218837
PEPMASS=397.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mocetinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cnccc3)n2)cc1
INCHI=InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
INCHIAUX=HRNLUBSXIHFDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218837
SCANS=7354
63.022057	58.420319
77.038689	193.524826
79.05323	137.190628
89.03894	851.496826
91.054024	84.681686
104.049728	241.399063
105.032608	386.479523
105.038452	49.135719
116.049423	152.202545
118.041306	93.045502
130.051575	94.995934
132.044968	41.210732
156.055771	609.07959
158.070984	67.440651
168.080368	58.320152
173.082703	55.689316
174.067078	164.96492
184.069122	34.769264
185.078476	145.341232
195.092239	92.535736
207.091324	1697.441284
207.101379	70.674194
208.082886	25.743505
225.102631	63.938168
246.087082	17.694227
246.103668	61.237408
260.106445	100.169601
261.11319	2576.333984
261.124512	128.128189
262.713257	14.850386
289.108307	8019.055176
289.125793	40.314915
290.146851	29.058067
307.118561	59.144611
379.167297	1401.203003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218838
PEPMASS=425.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MCHr1 antagonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CCN(Cc2cc3c(cc2)OCO3)CC1)c1cc(=O)c2c(ccc(F)c2)o1
INCHI=InChI=1S/C23H21FN2O5/c24-15-2-4-19-17(10-15)18(27)11-22(31-19)23(28)25-16-5-7-26(8-6-16)12-14-1-3-20-21(9-14)30-13-29-20/h1-4,9-11,16H,5-8,12-13H2,(H,25,28)
INCHIAUX=HHCYCBKPWYJVEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218838
SCANS=7355
51.022358	407.94104
58.121754	37.109909
65.037735	160.202347
77.038223	5090.776855
77.048996	76.620224
79.053696	4363.203125
79.06105	58.97995
93.034081	71.708809
95.048515	163.320465
105.033112	3194.466553
105.045311	117.291565
107.047806	231.459915
134.829178	58.018509
134.899628	27.13139
134.97261	27.975882
135.002106	57.558216
135.0168	21.46982
135.025543	58.139893
135.044144	93090.757812
135.058029	1227.994629
135.168594	31.298244
135.382828	53.208176
135.388046	47.732136
135.534058	30.794386
135.598053	17.09918
135.65863	16.936901
135.86142	14.760835
135.903015	26.893284
135.997726	12.120931
136.005997	32.098103
136.014389	65.388863
136.103241	12.711531
136.185318	23.970373
136.323944	16.817118
136.484818	10.715494
136.500046	20.830317
136.761322	20.16095
137.232513	22.223557
137.438873	25.887161
138.539627	17.424006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218839
PEPMASS=444.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sonedenoson [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1
INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)
INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218839
SCANS=7356
136.050201	50.228119
444.098969	65.741096
446.102844	59.787716
935.776733	10.542099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218840
PEPMASS=422.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sonedenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(OCCc2ccc(Cl)cc2)n1
INCHI=InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)
INCHIAUX=WUCQGGOGHZRELS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218840
SCANS=7357
55.017208	394.144775
57.032852	262.052643
61.027855	168.870514
69.032875	213.727448
71.011566	275.462585
77.03817	1052.633301
80.022957	104.230888
85.027428	372.770355
85.064644	73.272392
102.04631	128.143753
103.053802	13875.40332
103.06424	218.967712
103.924385	16.372047
104.063179	178.203094
105.043282	79.094887
109.051292	580.526917
110.039268	85.389526
134.044113	174.944824
135.030411	6084.433105
139.030914	23619.425781
139.04332	127.656067
141.027802	3414.331543
152.056656	18689.837891
152.074051	111.591866
152.898529	32.916813
153.006592	34.622818
153.050766	39.559181
284.099884	115.467834
290.006622	60.751797
290.061249	71.807907
290.080109	15216.113281
290.098267	91.92305
290.111359	30.937529
291.067871	93.142609
292.100403	101.429344
422.12738	160.799423
424.125031	44.468384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218841
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
INCHIAUX=MFYSYFVPBJMHGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218841
SCANS=7358
43.016975	232.097275
55.017002	324.812134
55.053226	232.160049
67.054138	230.755875
69.031166	40.638603
69.069031	185.467941
71.048454	43.373482
73.0653	48.356468
77.038239	248.166397
79.053337	715.786804
81.069839	828.260193
83.048286	466.586823
83.054756	30.030094
91.053558	1049.299194
91.060127	90.196442
93.069366	1839.416138
95.049583	190.608368
95.08493	436.511749
97.065178	1160.110718
99.043625	62.408474
104.057617	72.45166
105.04464	53.698727
105.069717	2297.513672
107.048721	299.40802
107.085281	1087.093018
109.064621	305.585541
109.101601	60.427238
112.050011	46.396137
115.054733	35.525719
116.061523	71.975571
117.070358	425.19104
119.086235	581.247437
121.064651	2121.529541
121.101357	343.88446
123.080475	417.793335
128.062317	119.204659
129.069855	164.403427
131.085388	587.635986
132.054581	81.021667
133.063614	176.809769
133.101547	391.785217
135.079773	869.377869
135.117233	319.065247
142.08461	47.552956
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157.103424	104.346687
159.08075	77.529472
159.117386	97.354706
161.059509	52.973568
161.097733	433.439117
163.075226	76.499329
163.111832	3642.788574
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165.069839	60.472412
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171.082672	83.469856
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187.113159	109.86039
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189.091507	43.622688
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197.132812	169.128784
198.104065	39.476685
199.112488	143.126755
201.128403	123.304489
203.10878	67.663727
207.117599	50.79422
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209.133224	54.237789
211.113235	104.824875
211.148941	43.192566
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219.113266	43.846809
221.132202	91.450333
223.114456	34.206039
223.147614	71.836899
225.126862	161.748566
229.123306	32.862476
235.148102	60.16309
237.128494	49.917233
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239.137085	91.123238
239.144577	72.923195
241.159348	274.477539
242.128708	22.460882
243.140015	101.761009
247.145935	72.594307
249.128723	21.362049
251.179077	49.643959
253.15921	141.327835
255.141129	115.468605
255.174011	248.119415
257.15448	52.412491
257.205597	25.195433
258.159302	305.747528
261.11731	23.645321
265.156891	190.744263
267.143433	27.551538
267.174408	242.906357
269.155212	45.283794
277.158142	33.547787
283.16745	302.011139
292.141083	41.016327
295.167236	67.55143
297.182251	105.309967
299.162079	262.282349
301.180481	350.087616
307.166138	41.857124
313.178986	250.6371
317.176392	90.159958
325.180634	140.966263
343.188538	255.549881
361.200958	800.118652
361.212799	29.487207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218842
PEPMASS=444.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCC=C2c3ccccc3Sc3c2cc(S(=O)(=O)N(C)C)cc3)CC1
INCHI=InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3
INCHIAUX=GFBKORZTTCHDGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218842
SCANS=7359
42.033268	386.396271
44.048805	182.597855
55.053734	58.979458
56.048759	174.324677
58.064762	526.764587
67.040489	68.902695
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84.080284	805.854858
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95.072021	49.694084
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111.091736	918.807495
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128.059036	55.50502
139.122818	1666.869019
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199.05899	50.693714
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203.081482	111.754562
210.050888	164.619232
213.037735	274.992828
221.042297	625.193787
234.049423	219.896378
236.065399	857.868042
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240.085052	67.95031
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255.063995	37.572693
261.00589	75.859901
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290.099731	47.067272
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320.135376	71.199867
335.157837	1407.160156
344.077332	2265.19165
344.101807	32.624882
345.083649	61.954918
346.065247	52.782051
346.073517	117.038277
346.092163	252.981644
381.107941	50.91193
401.13678	298.41452
417.147491	41.398781
429.15451	718.083618
444.177979	5400.163574
445.25174	24.644958
744.256104	19.761139
1006.867554	44.821297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218843
PEPMASS=448.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6442925 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nocn3)ccc(F)c12
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INCHIAUX=PWHYZONBXFMWNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218843
SCANS=7360
77.038292	3134.717529
77.04998	39.727848
83.050148	29.440247
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105.033264	12428.978516
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175.03125	470.19751
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202.041275	4740.595215
217.099396	54.518059
229.870834	19.094172
230.03598	6936.302734
230.052719	23.909803
231.031616	12.678018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218844
PEPMASS=448.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ronacaleret [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1c(F)c(F)cc(CCC(=O)O)c1
INCHI=InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)
INCHIAUX=FQJISUPNMFRIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218844
SCANS=7361
38.014252	44.354385
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44.049076	154.167282
56.048843	8888.076172
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91.053993	908.490356
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117.050255	17.466099
117.069679	27490.126953
117.076584	95.914452
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117.146637	41.271481
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117.840279	12.135012
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118.058609	15.528069
118.552788	17.417946
121.044678	282.623932
129.066025	56.439106
129.07193	143.134003
131.085236	4035.793213
131.09787	35.821724
133.045059	136.981644
141.053528	44.923847
143.029953	69.146698
145.0457	74.30011
147.06015	49.572922
149.039017	205.354538
151.055984	56.698475
151.06691	44.333176
153.053436	52.154129
157.045822	272.642426
159.049881	15.127623
167.068008	33.093254
168.033264	62.702091
169.04071	130.233307
169.047012	365.424469
173.133698	554.736267
179.105743	12.62745
181.045868	2751.115479
185.040756	1114.253418
195.061798	735.030029
198.07193	283.691498
202.039322	51.239388
211.057983	221.450043
218.079407	54.590904
223.056595	4138.529297
223.072952	27.227514
229.066742	37.09129
230.037125	22.315287
238.088303	247.349396
240.08522	172.206757
241.068405	492.236877
258.093323	1607.163696
275.916626	33.790199
276.104248	16375.169922
276.118866	124.783966
276.124207	71.755638
276.130951	31.596302
276.138397	31.187601
277.17511	11.53993
278.401733	25.648489
279.523346	13.678441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218845
PEPMASS=393.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arterolane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
INCHI=InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)
INCHIAUX=VXYZBLXGCYNIHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218845
SCANS=7362
21.320196	48.813152
23.643234	24.838718
44.048233	26.238766
53.03735	47.993427
55.017265	847.655029
55.053539	3425.785156
55.062256	47.961823
56.049763	72.127571
57.032425	107.532219
58.064655	168.958496
67.053719	505.475433
69.032135	74.035492
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72.052742	68.859428
72.057892	125.94828
72.080429	17554.013672
72.088509	294.522614
72.091499	21.997232
72.518486	12.131114
72.758484	11.078068
73.077545	190.96109
77.037148	138.849747
79.053978	557.896301
81.069687	149.769714
83.048767	170.842163
83.085121	1096.070923
85.063072	26.20557
87.091591	123.120804
91.05468	162.156921
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95.04882	1877.674561
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97.06501	54.128857
103.05378	157.208496
107.048042	51.950851
107.085106	77.167526
108.056496	104.721779
111.080116	309.709167
111.877319	20.96673
117.070381	118.912415
120.077225	46.470009
121.064949	1148.279907
121.101059	1000.586609
131.0858	51.978851
132.093704	58.34454
133.100784	60.468468
135.11702	90.979561
137.05719	35.878094
138.090698	368.494446
139.074921	1270.188354
139.085342	39.070637
140.106003	48.851982
145.099823	46.158886
147.115356	18.096403
148.112595	60.153008
149.095154	65.059013
150.10408	2487.37793
154.120651	41.959633
157.099564	50.350601
167.109039	211.396194
172.097229	55.524837
179.854309	10.113297
192.137909	1073.507324
199.149612	17.095985
208.13356	53.778183
209.165955	35.246788
210.085938	17.515841
210.149139	9161.283203
210.16655	80.985313
211.142761	51.997311
211.39151	14.134313
226.144852	102.931877
226.167465	47.019684
227.165009	81.656677
227.175613	7571.343262
227.187637	52.059616
228.171112	199.908691
228.19136	21.851402
243.170776	348.063873
259.167664	63.029522
269.155762	89.150627
347.269989	69.463875
375.259583	28.97876
375.265778	56.080406
393.130402	19.4918
393.276062	120.804939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218846
PEPMASS=336.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
INCHI=InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
INCHIAUX=YYUAYBYLJSNDCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218846
SCANS=7363
24.692751	17.99131
42.033325	162.499573
43.017052	128.518967
43.028164	30.946264
44.011757	64.706039
44.048962	731.36554
45.031185	11.147484
51.022774	57.229668
53.038338	45.523464
54.033436	38.325966
55.017258	231.324448
56.012024	86.405457
56.048203	104.260063
57.044094	62.428986
58.028114	49.791164
64.029953	11.241256
65.036453	30.327297
69.008186	157.006241
69.044304	178.726547
69.991722	353.241394
71.059799	123.224449
72.043907	531.397522
72.04731	24.560669
72.054871	40.037655
76.030716	18.196295
77.0383	462.279053
79.019714	53.348064
81.032494	23.340384
82.029121	17.535999
83.023132	87.656738
85.010574	19.374556
91.054169	277.835175
93.057732	29.578722
93.072815	10.560984
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96.000244	38.633587
97.010841	294.73761
97.039513	41.536545
99.055176	4890.652832
99.065018	37.591507
100.053192	44.215382
101.950668	28.44022
104.026337	197.789322
104.048973	27.660297
105.032684	338.440857
105.036598	45.19849
105.069435	24.456194
109.010818	353.778748
109.03862	33.360062
109.064514	28.693844
113.004311	57.460266
117.054642	18.721615
117.060448	33.269073
118.057007	16.453718
118.064835	80.565697
120.021317	63.726566
123.0784	31.568867
125.005981	22.169909
125.034492	1249.414917
125.043304	23.177361
126.008186	43.546291
126.030434	16.827368
126.070107	31.981598
135.997467	88.026443
140.998993	46.718796
146.059967	96.829597
150.030441	13.377111
151.993301	102.627625
153.000519	541.415039
153.02919	36.824192
154.996536	54.945072
161.998108	22.974514
164.017639	201.323517
168.995148	638.451599
170.991257	36.785786
179.104843	14.398365
180.979645	20.688152
182.027908	55.447308
210.022003	1308.227783
228.078842	23.873508
279.155823	38.364891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218848
PEPMASS=389.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1
INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218848
SCANS=7365
43.01709	89.621025
131.059723	10.720147
132.066147	39.376255
145.076019	155.405167
147.068344	27.260078
158.085678	48.185856
159.091675	3564.350342
159.101013	83.365845
160.058899	17.061678
160.075989	145.377045
172.022873	30.727095
176.040329	63.418655
189.047318	126.063278
201.102966	134.7005
203.080063	80.664299
204.089264	4825.4375
204.10051	70.361221
204.108643	18.54966
205.074417	265.072266
205.214661	10.871579
207.058167	67.106705
231.076126	92.766685
235.054169	1418.856812
236.061996	44.273819
246.09967	4018.987549
246.118423	12.774644
247.111465	48.033108
301.053772	55.29269
312.092316	121.274635
346.052307	53.141487
347.061584	418.864136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218849
PEPMASS=411.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1981 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(Sc3ccc(Cl)cc3)c(C)n(CC(=O)O)c2ccc1
INCHI=InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
INCHIAUX=JWYIGNODXSRKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218849
SCANS=7366
43.017487	88.666061
123.08223	80.223335
177.089569	43.758907
223.086929	58.118885
224.09082	146.589828
224.106354	26.506334
266.098816	39.049149
1143.659302	10.199464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218850
PEPMASS=345.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160704 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCC(=O)N(c2ccccc2)c2c1cc(Cl)cc2
INCHI=InChI=1S/C18H17ClN2O3/c1-2-24-18(23)20-11-10-17(22)21(14-6-4-3-5-7-14)15-9-8-13(19)12-16(15)20/h3-9,12H,2,10-11H2,1H3
INCHIAUX=JVCSQMQRKBBECK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218850
SCANS=7367
43.017212	79.698204
55.017315	1533.620361
55.021084	94.464386
65.036446	21.599787
73.028015	111.845703
77.038147	113.879036
90.034958	41.334965
91.054688	157.215515
98.998756	104.796883
101.059372	31.872068
105.031441	64.645515
105.034317	77.23877
105.044632	24.199745
109.065414	36.546505
123.080238	17.658733
126.010468	285.052612
128.004745	37.167637
154.005142	22.450199
154.041306	25.241686
167.001572	110.943428
179.074051	51.29475
194.080963	86.523987
195.092361	158.425705
209.068588	26.776041
214.041367	383.584717
215.039612	37.263203
218.06189	37.058487
220.072464	42.175594
221.069611	89.207558
222.070877	17.400951
229.05336	380.046417
230.053787	16.039867
231.067307	243.710846
232.057678	18.054949
240.042206	28.217073
245.047653	1182.48999
246.06105	20.664433
246.107544	10.474254
255.062119	30.283411
255.066986	92.777596
255.969604	11.447446
257.046844	2293.946533
257.065582	96.24501
259.038727	71.323189
267.115692	50.512272
290.080078	79.330971
299.058655	54.757484
303.088531	35.97361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218851
PEPMASS=413.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=160588-45-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(Cc2cc(F)ncc2)(Cc2cc(F)ncc2)c2ccccc12
INCHI=InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2
INCHIAUX=MUJBUUDUXGDXLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218851
SCANS=7368
43.01749	77.198318
64.030312	33.462818
90.047699	63.374744
91.042259	199.739792
97.031952	917.474365
105.035843	118.94281
111.047424	10794.486328
121.102219	28.954338
123.081085	67.309532
178.07785	148.552673
190.201996	11.566482
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206.073318	45.742653
207.080048	2849.734619
207.092224	131.139679
225.057571	51.573879
247.095673	84.252419
254.095871	310.155548
254.105194	104.155556
274.104889	104.952713
282.085541	58.873531
282.093079	144.115601
284.086029	403.410034
300.082275	36.251972
302.097168	6450.538574
302.110168	25.39477
302.121216	33.059189
303.105103	15866.351562
303.12561	132.942596
303.456757	41.072266
304.731201	22.400873
305.110779	29.378523
305.116089	53.141609
353.193848	21.991381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218852
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1N=C(c2ccccc2F)c2cccc3c2N(CC3)C1=O)c1cc2ccccc2[nH]1
INCHI=InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)
INCHIAUX=WKJDXKWFGJWGAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218852
SCANS=7369
89.039124	1697.280396
103.053772	413.59552
116.049454	3629.164307
130.065262	1896.160034
130.078476	43.667274
144.044617	12387.854492
158.059326	352.711945
251.09816	51501.691406
251.115921	159.674469
251.358612	39.85688
252.044479	42.42844
252.302292	46.72757
252.336288	38.211227
252.516891	38.047401
252.78978	41.061207
261.083221	65.435341
277.076324	679.313416
279.092773	30400.027344
279.945435	43.564655
280.110565	55.399792
296.111755	125.39489
296.120331	251.773087
394.133545	1060.978027
422.1315	697.08905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218853
PEPMASS=405.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlormadinone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
INCHIAUX=QMBJSIBWORFWQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218853
SCANS=7370
43.016945	2031.330566
79.05233	145.761917
81.069771	456.25824
85.062439	72.818283
91.0541	615.438293
95.086067	96.670502
97.065453	504.675415
109.102196	252.021301
123.079346	97.181717
147.117035	250.703293
155.085724	159.885574
159.115982	67.340431
165.067978	95.749855
173.094376	348.827515
207.05571	301.452606
215.107117	127.851646
244.097595	103.772858
245.109741	350.258728
261.098633	118.692932
265.156372	777.149963
268.179321	316.509521
287.107056	88.419792
291.172638	375.042603
301.135712	2675.798828
317.245483	131.978134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218854
PEPMASS=493.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eth 615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3nc4ccccc4cc3)cc2)cc1
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INCHIAUX=KRCUWCAUDKTMPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218854
SCANS=7371
77.037247	170.054596
79.053055	133.23085
107.04866	5919.998047
109.044357	24166.982422
109.057602	170.194519
109.782829	13.911878
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110.085907	51.735634
116.061798	107.603447
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123.041924	128.345779
130.064468	194.775864
135.043976	22980.019531
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135.060516	62.847702
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142.065231	487.796936
143.072968	11010.308594
143.081467	204.900711
143.095703	28.640804
179.086502	169.76532
184.067047	189.308426
199.092667	434.698273
215.075363	63.352489
216.082321	3108.310059
224.071289	356.317993
229.087738	71.616859
230.096664	144.386017
235.096146	319.555542
240.066727	80.74234
241.078857	68.799805
242.081665	2266.613281
248.106232	1180.376465
263.119171	789.810547
350.11908	4359.282227
350.135742	70.250961
357.140503	910.447998
359.15036	198.010544
383.139648	512.650696
447.187225	171.308426
493.19281	1669.902344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218855
PEPMASS=458.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127481-29-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSC(CCCc1ccccc1)c1ccc(OCc2nc3ccccc3cc2)cc1
INCHI=InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
INCHIAUX=JOIXGLLMSDPZDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218855
SCANS=7372
49.219608	10.660543
79.053116	336.86911
79.782265	25.531956
91.05365	8441.251953
91.064026	81.999237
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103.054436	122.065437
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107.048798	3448.033936
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128.050064	845.978577
128.05928	85.623802
129.056686	198.016022
129.069824	1018.617554
130.06514	3847.40918
131.048813	92.513588
131.085266	15484.268555
133.064285	530.922302
140.049561	2834.980957
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142.065247	89884.273438
142.078979	1172.256836
142.232758	10.660543
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142.679169	30.247608
142.735138	57.577499
142.793976	44.687717
142.922897	39.724457
142.989609	111.458481
143.024307	104.734024
143.041824	46.642937
143.049774	76.477608
143.060989	199.788361
143.07309	240707.25
143.087234	10520.916016
143.411514	37.742825
143.419464	442.198242
143.426865	561.691956
143.562012	23.210869
143.648331	13.734022
143.791092	55.816303
143.816818	29.265978
143.841949	25.541523
143.867676	25.210869
143.880829	44.22924
143.906601	47.349022
143.936142	34.761959
143.949936	24.944891
144.035995	58.944893
144.047943	11.660543
144.175552	21.697283
144.229523	65.632607
144.352844	16.431305
144.791	33.678913
145.039886	29.275545
147.081116	1079.566895
160.075943	2504.694092
160.090195	131.329895
174.037018	484.993988
218.096207	124.605438
220.113403	269.705322
223.112808	369.936096
231.101578	95.0
232.111435	334.734009
233.085144	125.467278
234.060181	783.853821
234.122971	83.871414
236.106903	2040.506714
244.115662	143.833908
248.106979	4430.148926
259.135559	189.229233
262.121643	1662.392822
272.14502	174.889786
274.124023	305.20282
275.129028	500.218018
288.139465	538.521973
366.185028	20671.384766
459.182251	79.605438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218856
PEPMASS=304.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160663 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O
INCHI=InChI=1S/C14H13N3O3S/c1-20-8-2-3-11-9(6-8)12(18)10(7-16-11)13(19)17-14-15-4-5-21-14/h2-3,6-7H,4-5H2,1H3,(H,16,18)(H,15,17,19)
INCHIAUX=CQWHFZAOFQFIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218856
SCANS=7373
44.049843	315.505127
61.012974	44.131813
103.032303	13859.969727
103.040741	164.884689
105.028633	194.336121
116.04911	142.981613
118.065605	58.093685
119.049507	152.643265
131.036118	949.547607
134.058945	152.279297
143.038773	29.365068
146.060135	743.804382
158.059891	366.45636
159.031647	1483.276978
174.049667	23.494747
174.056107	458.073486
187.025406	226.402802
202.04982	4488.9375
220.059235	131.01062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218857
PEPMASS=428.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLN-4760 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
INCHI=InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=NTCCRGGIJNDEAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218857
SCANS=7374
56.049355	287.866669
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124.087219	324.35144
132.02919	604.047729
158.975494	7555.22998
158.988556	129.328094
160.973282	1370.94043
164.024124	78.904816
173.985062	96.39846
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180.150085	802.040283
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205.053314	1104.55481
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212.001831	84.77919
222.991623	60.558384
224.140762	263.031433
225.998871	61.770329
239.013275	3487.820801
239.03447	62.355297
241.011185	690.401917
242.033768	158.644699
243.026306	906.120605
251.01358	173.277832
253.028839	3185.225342
254.024292	291.027893
255.026352	794.712219
268.039703	4119.915527
269.023407	854.407776
270.037262	1195.819092
271.021423	279.979553
271.059082	91.619263
282.056274	106.251251
297.018188	616.796753
314.04657	507.241455
316.039062	101.913681
316.044922	94.66243
338.117401	1154.278442
366.113434	107.718307
382.105621	569.016541
428.114685	2109.468994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218858
PEPMASS=308.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amprotropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
INCHI=InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3
INCHIAUX=ORXLOAFNULMXBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218858
SCANS=7375
39.023315	126.0
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308.225006	222.0
310.235657	69.0
426.396637	11.0
555.739075	11.0
563.974121	11.0
603.956543	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218859
PEPMASS=305.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enpiprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1
INCHI=InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3
INCHIAUX=WBFVWQJVMMIQFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218859
SCANS=7376
39.022629	340.484222
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44.049068	70.082672
54.033863	252.129471
55.038158	136.347031
55.054058	970.230896
56.049355	1855.484253
65.038513	992.537598
66.033394	400.706299
67.041466	3507.281982
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68.049492	7156.02832
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70.064674	618.790039
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80.049019	1644.050415
81.044182	1723.918701
81.057404	587.994263
82.065239	6703.508789
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107.058998	207.278946
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109.088058	606.451355
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117.059372	179.720535
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138.010559	527.649902
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152.117371	174.002945
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166.034988	190.55452
166.041718	373.813263
194.060867	187.696594
209.084763	782.938477
305.152008	1252.683838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218860
PEPMASS=307.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-142721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1
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INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218860
SCANS=7377
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90.03376	95.65416
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128.00087	1357.844971
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144.961823	1076.938354
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162.983719	233.307541
163.187515	16.270176
163.984985	1450.553955
163.999359	103.151367
273.051971	77.45446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218861
PEPMASS=534.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162905 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(C#N)cc1
INCHI=InChI=1S/C31H43N5O3/c1-4-15-36(16-5-2)31(38)29(33-30(37)27-11-7-26(24-32)8-12-27)23-25-9-13-28(14-10-25)39-22-6-17-35-20-18-34(3)19-21-35/h7-14,29H,4-6,15-23H2,1-3H3,(H,33,37)
INCHIAUX=CJXDDWGWTFANQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218861
SCANS=7378
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43.054539	164.54184
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56.050011	519.359619
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84.092018	55.555801
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102.034645	249.066788
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102.137535	50.675694
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305.129913	152.572388
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532.319214	93.155807
534.344238	9390.147461
534.367798	33.659145
534.377563	55.883839
534.399902	22.809372
535.354004	46.637108
535.627136	19.331329
536.37384	24.593069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218862
PEPMASS=300.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enazadrem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)c(C)nc(NCCCCCCc2ccccc2)n1
INCHI=InChI=1S/C18H25N3O/c1-14-17(22)15(2)21-18(20-14)19-13-9-4-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,22H,3-4,6,9-10,13H2,1-2H3,(H,19,20,21)
INCHIAUX=NRGYTONERIQIBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218862
SCANS=7379
41.039577	59.428379
42.033905	227.807419
44.049801	215.271774
53.040016	78.586914
54.034184	240.698898
55.018131	25.868595
55.054329	336.493256
56.049664	110.81469
58.030407	88.506523
63.022923	28.623497
65.038696	1177.031982
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66.011848	11.241607
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70.052216	66.972313
70.06424	107.221092
71.060715	360.491425
72.04438	89.477104
77.038544	99.245781
78.034645	97.050819
79.054527	205.979736
80.050446	44.647377
81.033226	28.615795
81.044258	105.800087
82.029282	200.461868
85.075806	56.091991
91.001083	34.501118
91.033638	15.018608
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91.054359	22028.699219
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91.066406	140.996841
91.07373	13.453028
91.199158	12.749737
91.3293	10.594204
91.762085	10.101135
91.867088	10.413584
92.014984	11.352175
92.060974	34.835709
92.3993	11.465106
95.060234	379.461182
95.068184	60.809467
96.045029	303.115112
98.060188	219.162659
99.055603	697.751953
103.054176	117.349129
105.050522	51.691017
105.069908	1080.977905
106.027916	26.901522
110.069283	32.785561
111.079636	46.260742
112.085793	34.077625
113.071396	118.559273
122.069389	76.530769
123.055519	1019.298706
125.070732	25.949945
139.073975	79.546631
140.081894	8467.310547
140.089508	210.936615
140.096985	88.852142
140.874084	11.677899
141.065308	108.559204
141.076004	89.573784
141.483414	10.969608
141.946259	15.170711
152.082047	141.604141
166.096573	82.082031
194.232788	11.644805
300.207001	5345.652832
300.219696	105.700996
300.226624	67.179962
301.200623	80.711861
301.227448	12.645395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218863
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRENYLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3
INCHIAUX=IFFPICMESYHZPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218863
SCANS=7380
39.023315	18.896538
41.038528	40.161179
44.05011	24.768782
48.804596	14.99585
65.038353	821.825928
77.037865	49.557156
79.05407	106.582718
89.778931	11.435074
90.969124	24.784851
90.985542	56.49577
91.004532	29.901918
91.015633	13.168877
91.026886	10.406076
91.037224	24.941545
91.045067	95.406738
91.0541	64741.789062
91.065308	966.814575
91.323296	17.694731
91.329369	123.568756
91.335426	96.553436
91.360596	16.287857
91.376877	16.4655
91.490738	14.325719
91.557243	14.131875
91.575722	11.079202
91.610023	13.063623
91.626648	12.284838
91.653366	26.274761
91.683876	20.588703
91.722015	19.36058
91.736847	12.412357
91.749496	11.149134
91.777336	10.885183
91.814728	10.05614
91.824203	11.411788
91.887787	10.224961
91.925812	15.494065
92.034416	15.062201
92.070747	19.026886
92.155258	15.216349
92.242912	19.969728
92.423843	11.121795
95.058975	13.363444
105.06839	27.389067
115.053276	646.188965
117.069855	1577.259521
117.080536	20.350044
119.08564	1276.409058
131.08606	21.674736
141.067032	14.199883
152.062012	276.362823
152.070251	81.37072
153.063385	39.525616
165.070679	180.890915
166.074814	208.226395
167.077133	44.290287
167.084991	1568.121338
179.083664	76.080849
195.116211	290.317841
195.12468	30.100828
196.122177	68.051743
212.138123	77.688583
212.143845	793.906738
212.151886	18.282536
238.157776	25.045174
285.166534	17.669249
330.221619	1032.693237
331.227448	59.882011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218864
PEPMASS=490.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-1436032 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3c2ccc(CCC(=O)O)c3)CC(C)(C)C1
INCHI=InChI=1S/C26H30F3N3O3/c1-16-12-19(15-25(2,3)14-16)32-22-10-4-17(5-11-23(33)34)13-21(22)31-24(32)30-18-6-8-20(9-7-18)35-26(27,28)29/h4,6-10,13,16,19H,5,11-12,14-15H2,1-3H3,(H,30,31)(H,33,34)
INCHIAUX=RNMAUIMMNAHKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218864
SCANS=7381
37.007351	199.862106
38.014843	254.572144
39.023212	1573.616211
41.039139	5614.558105
43.054638	232.359604
55.054375	13169.741211
55.111671	17.415916
55.566048	21.894766
57.069878	4198.323242
58.079857	89.620224
67.054314	907.590332
68.992859	99.461235
69.032555	20.306072
69.059715	73.140579
69.069901	77395.96875
69.079643	1055.410156
69.310539	248.018219
69.315742	162.302383
69.480865	33.074631
69.584404	27.097641
69.602257	34.728882
69.70121	55.052715
70.151253	31.260252
71.087593	273.158997
81.069855	670.853455
83.085388	19604.388672
83.095116	325.191101
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97.100296	181.697174
104.049271	97.473038
105.056534	107.685577
106.06398	211.681992
125.132835	926.450073
125.143059	71.392998
131.06076	560.747192
145.063095	980.263855
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176.031052	544.406982
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204.078354	134.333725
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306.085449	8507.320312
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365.808014	62.173065
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366.059692	192.732925
366.106964	223855.5
366.128723	16127.029297
366.25528	53.714848
366.339905	50.247253
366.455658	20.801292
366.660034	260.252869
366.674072	692.152649
367.01059	26.254993
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367.41214	46.170883
367.435394	78.022308
367.501343	62.887768
367.578979	43.143459
367.683441	18.094524
367.708618	35.487225
367.727325	23.867292
367.875885	22.072697
367.916321	45.428211
368.052399	28.702005
368.302399	37.584721
368.434814	26.637539
368.496704	20.967813
368.519073	64.997559
368.545837	45.456181
368.738403	27.088318
369.823212	15.571335
431.212708	96.390167
490.232025	31596.978516
490.252533	198.581772
490.562866	11.023851
491.496277	37.534733
491.846954	17.403868
492.486969	29.663275
494.880341	44.282661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218865
PEPMASS=378.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIARAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1
INCHI=InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2
INCHIAUX=HTJXMOGUGMSZOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218865
SCANS=7382
377.920624	94.0
378.059479	273.0
647.640259	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218866
PEPMASS=356.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIARAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1c(=O)sc2c1cc(Cl)cc2)N1CCN(CCO)CC1
INCHI=InChI=1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2
INCHIAUX=HTJXMOGUGMSZOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218866
SCANS=7383
42.034042	111.775787
44.050247	241.795105
45.032944	113.362885
55.042259	361.254913
56.04998	1078.513306
68.049538	780.150024
70.065041	1710.06665
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83.051582	77.188683
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84.08165	872.750916
86.060562	701.32251
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88.0755	3379.508789
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100.075134	194.737152
108.003448	137.687134
110.999878	123.093475
111.067062	197.053116
112.001358	224.345291
113.106987	1068.960693
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123.090286	126.737152
129.102249	208.482239
131.11795	13246.766602
134.006042	3204.694824
142.97226	823.858215
143.114136	63.109695
152.016281	302.388763
162.010849	504.906464
169.97084	123.498451
169.982147	31117.599609
169.995636	99.725449
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195.996353	83.47258
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197.9944	227.271317
198.838638	31.343567
199.015976	23.587099
199.973846	3516.400879
225.971664	3977.078369
227.970062	220.924545
269.014343	993.714905
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295.029816	1474.591675
297.025177	198.946884
313.040009	2316.748779
315.036224	351.71933
338.069092	640.477173
356.083282	4254.291504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218867
PEPMASS=653.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1
INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)
INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218867
SCANS=7384
83.073326	47.112064
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163.017151	96.56958
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228.08139	64.393837
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544.233398	38.362125
555.151672	56.987976
623.120911	60.563702
653.130127	137.266159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218868
PEPMASS=631.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1
INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)
INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218868
SCANS=7385
68.04908	58.654167
80.0495	594.263306
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94.066231	32.247173
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97.040855	66.117683
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133.023422	49.161709
145.006973	1621.078979
162.033661	177.3479
163.016495	412.598236
174.03302	1845.218872
174.367706	14.633652
174.870071	11.555471
175.781128	24.547262
176.029541	44.776161
226.06488	98.005508
228.080124	3334.952393
230.068375	24.967791
230.07637	172.369431
304.131042	34.393322
306.099426	298.763367
307.109283	39.450562
308.112885	197.195068
332.113098	240.475113
345.124115	132.604233
359.142975	43.910473
360.171051	89.489113
373.13446	56.856789
387.142365	34.04953
387.157654	772.903564
388.163574	2242.807861
450.100189	454.503571
469.208557	37.948608
521.171204	1271.901001
523.173584	237.270187
533.171814	4543.540527
533.202759	56.694489
533.281555	26.306026
535.18158	128.119827
535.227356	18.504271
536.154358	35.923096
536.333679	14.615964
631.152344	40.320114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218869
PEPMASS=493.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=relenopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(OC(N)=O)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C24H30ClFN4O4/c1-33-22-13-20(27)19(25)12-18(22)23(31)29-14-15-6-9-30(10-7-15)11-8-21(34-24(28)32)16-2-4-17(26)5-3-16/h2-5,12-13,15,21H,6-11,14,27H2,1H3,(H2,28,32)(H,29,31)
INCHIAUX=KGMMSPVVHZGPHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218869
SCANS=7386
44.049145	54.524761
79.053818	82.995209
81.06974	63.797859
82.064285	35.837646
90.035439	152.629593
92.05085	35.118488
93.034897	88.513771
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109.043846	87.340897
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115.053703	555.292236
126.010979	423.793365
127.123314	294.634216
128.028748	56.239449
128.105499	83.330322
133.045578	48.840504
135.060181	4079.656494
135.071106	61.39127
140.99794	461.986938
154.006409	195.985916
168.991959	249.507004
183.992249	79.890053
184.015793	48456.746094
184.026154	30.079819
184.031952	289.887451
184.04277	21.204781
184.407913	23.288651
184.744858	21.364069
185.060669	25.599907
185.097641	20.646189
185.183121	19.016752
185.201004	17.937643
185.236374	11.498758
186.01297	7565.321777
186.098648	10.80103
232.151382	161.95842
267.090057	1118.713867
268.08606	54.323292
269.084991	128.264908
310.131866	16184.251953
310.152252	40.145622
311.15509	36.011803
311.329315	30.898247
311.429108	27.024065
312.129242	3329.475342
312.148895	71.93811
432.18573	445.486542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218870
PEPMASS=397.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1
INCHI=InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3
INCHIAUX=JMBYBVLCYODBJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218870
SCANS=7387
39.02113	109.312912
41.039639	176.260025
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43.054447	359.46994
44.049633	221.387955
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70.064568	253.419403
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81.033333	134.625534
81.069878	1235.053589
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103.053719	105.964584
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109.101601	1632.381958
109.107285	50.474365
111.081665	82.75502
112.112488	70.986755
117.070297	413.733795
119.085403	1284.371826
122.096039	572.616882
122.103813	32.672691
131.049408	11333.630859
131.062775	195.150986
137.096085	12968.636719
137.105164	176.550873
139.122849	80.98378
150.126556	689.326355
168.138214	17345.560547
168.152756	89.08744
168.933807	10.043092
168.991974	28.250782
169.131668	65.49469
170.469055	23.808676
190.086349	1171.537354
208.169571	193.655014
239.210541	32.072247
240.135651	195.94281
240.141953	192.470367
326.110291	41.9627
326.175079	43009.695312
326.196564	262.869659
326.323212	85.487
327.465637	22.703489
327.538849	11.207133
327.77359	12.969738
328.086945	19.87993
328.186554	337.87973
328.465759	13.962357
397.248444	89.702408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218871
PEPMASS=344.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fimx [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1
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INCHIAUX=UTPGRZGMQVAYAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218871
SCANS=7388
69.012772	116.0
74.016609	86.0
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79.01815	118.0
79.02932	29.0
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109.044731	103.0
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122.758308	76.0
123.023666	9449.692383
123.03537	869.220154
123.04734	45.0
123.829086	41.0
124.185875	14.0
136.055328	1779.0
136.838898	12.0
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195.42366	11.0
206.048187	117.0
209.048462	85.0
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344.086853	108.0
344.097443	766.995483
344.118927	11.0
531.266907	11.0
542.138794	11.0
656.141541	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218873
PEPMASS=345.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gastrofensin AN 5 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1
INCHI=InChI=1S/C19H21ClN2O2/c1-3-24-19(23)21-18-6-4-5-15-16(11-22(2)12-17(15)18)13-7-9-14(20)10-8-13/h4-10,16H,3,11-12H2,1-2H3,(H,21,23)
INCHIAUX=FPTRJSPPLNSVIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218873
SCANS=7390
24.541719	172.0
44.049934	2542.61084
65.039986	104.0
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72.080971	84.0
106.378075	11.0
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133.076736	92.0
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150.01712	88.0
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165.065857	50.0
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185.071808	103.0
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201.044678	49.0
202.084473	227.0
206.095535	173.0
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213.045181	265.0
213.066528	22.0
219.110703	138.0
221.116959	121.0
228.050766	88.0
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233.123489	11.0
234.047638	119.0
234.10051	84.0
238.082336	171.0
242.070862	83.0
244.073868	125.0
244.088593	80.0
252.058701	53.0
256.044067	123.874847
256.05191	277.125153
256.089691	145.0
258.096344	54.0
258.106445	47.0
264.126312	80.0
269.049866	63.0
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273.099335	73.0
273.114899	112.0
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287.06604	33.0
296.082184	97.0
297.080902	274.0
299.078735	113.0
299.087769	134.785538
299.095612	1434.214478
300.141693	136.0
316.088959	104.0
317.104126	899.0
332.769806	11.0
343.122803	136.0
345.137085	837.132202
346.129242	73.0
346.804565	11.0
644.829468	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218874
PEPMASS=422.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENDROFLUMETHIAZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
INCHI=InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
INCHIAUX=HDWIHXWEUNVBIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218874
SCANS=7391
63.985023	28.936806
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261.07428	267.469879
270.982178	229.741714
279.034027	39.351585
286.976532	88.089363
341.05304	58.259319
344.998871	60.925644
359.013184	88.985596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218875
PEPMASS=431.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=budesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3
INCHIAUX=VOVIALXJUBGFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218875
SCANS=7392
43.019264	128.558517
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221.135147	15.535528
223.111267	95.626289
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239.1436	122.771927
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305.152588	159.71843
323.159241	139.600632
413.229675	27.389507
414.235199	40.312515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218876
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218876
SCANS=7393
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387.48822	10.401966
403.13147	1082.414429
404.116577	1257.49646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218877
PEPMASS=550.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218877
SCANS=7394
425.113525	2784.735352
427.104797	57.537865
451.093689	510.639679
550.192871	233.862564
550.198792	484.428467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218878
PEPMASS=541.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5596 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1
INCHI=InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)
INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218878
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470.01004	57.50803
485.035309	3149.769531
486.076965	55.014572
487.029968	2724.504639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218879
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veledimex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LZWZPGLVHLSWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218879
SCANS=7396
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218880
PEPMASS=304.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160663 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O
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INCHIAUX=CQWHFZAOFQFIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218880
SCANS=7397
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202.050003	5146.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218881
PEPMASS=428.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLN-4760 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NTCCRGGIJNDEAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218881
SCANS=7398
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218882
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=HTJXMOGUGMSZOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218882
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359.482513	12.520987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218883
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WBFVWQJVMMIQFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218883
SCANS=7400
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218884
PEPMASS=307.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-142721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1
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INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218884
SCANS=7401
59.990471	280.026947
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273.05719	205.871216
307.151398	94.691605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218885
PEPMASS=345.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gastrofensin AN 5 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FPTRJSPPLNSVIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218885
SCANS=7402
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297.07962	276.586792
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327.123077	45.864414
343.119263	539.312073
344.09549	56.942307
345.125275	359.57605
345.136444	5024.613281
345.149078	44.846741
347.14505	35.636623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218886
PEPMASS=300.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NRGYTONERIQIBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218886
SCANS=7403
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300.195862	45.251202
300.20694	5614.091797
300.218018	27.053288
300.222748	93.745193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218887
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRENYLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IFFPICMESYHZPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218887
SCANS=7404
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285.161133	37.119698
330.221436	1364.006836
331.239197	29.659924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218888
PEPMASS=490.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-1436032 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RNMAUIMMNAHKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218888
SCANS=7405
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693.247498	44.428398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218889
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5596 [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016218889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218889
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615.059937	22.309582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218890
PEPMASS=308.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218890
SCANS=7407
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171.116409	118.054001
235.133575	427.58139
308.221802	4965.145508
308.231812	57.087101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218891
PEPMASS=631.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218891
SCANS=7408
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535.230652	34.286415
551.183716	32.19035
631.15033	28.001953
632.157532	15.85233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218892
PEPMASS=653.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218892
SCANS=7409
521.166992	249.197586
543.154602	1685.479126
623.111755	76.665588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218893
PEPMASS=397.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218893
SCANS=7410
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218894
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218896
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218896
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218897
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=VOVIALXJUBGFJZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218897
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281.153381	113.264023
282.151794	57.179707
287.14328	82.813133
287.147522	62.374844
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295.168152	277.624359
305.153442	289.295868
307.164093	39.260242
323.165833	289.27359
413.229584	100.533356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218898
PEPMASS=550.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218898
SCANS=7415
43.018726	58.786205
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451.09137	93.261627
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550.197876	221.022995
551.188782	29.48176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218899
PEPMASS=528.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O
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INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218899
SCANS=7416
55.054867	949.541504
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167.270401	27.542589
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173.058517	73.899063
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232.096222	345.150116
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294.148438	2335.4646
304.133301	445.124573
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322.143982	6805.779297
337.134033	83.899063
338.140015	435.490479
338.152802	59.457409
357.099945	302.258942
358.111206	936.715393
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388.239868	38.061543
403.131348	930.576538
404.113068	1384.652954
406.110291	100.922699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218900
PEPMASS=439.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veledimex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
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INCHIAUX=LZWZPGLVHLSWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218900
SCANS=7417
35.822975	30.592464
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266.154449	45.486465
309.159149	189.431808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218901
PEPMASS=304.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160663 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc(C(=O)NC1=NCCS1)c2=O
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INCHIAUX=CQWHFZAOFQFIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218901
SCANS=7418
44.052689	878.331726
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187.025772	103.121399
202.049866	4417.390625
205.03743	132.068298
220.060562	86.58725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218902
PEPMASS=428.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLN-4760 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(=O)O)C(=O)O
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INCHIAUX=NTCCRGGIJNDEAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218902
SCANS=7419
42.0378	174.469009
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218903
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=HTJXMOGUGMSZOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218903
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356.083466	4778.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218904
PEPMASS=305.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enpiprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(CCN2CCN(c3ccccc3Cl)CC2)cn1
INCHI=InChI=1S/C16H21ClN4/c1-19-13-14(12-18-19)6-7-20-8-10-21(11-9-20)16-5-3-2-4-15(16)17/h2-5,12-13H,6-11H2,1H3
INCHIAUX=WBFVWQJVMMIQFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218904
SCANS=7421
37.012173	96.715652
39.026733	335.043304
39.982315	43.546337
41.042679	466.593628
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305.154083	1476.598022
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218905
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218905
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59.993416	354.516449
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161.988846	11965.624023
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218906
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=FPTRJSPPLNSVIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218906
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218907
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=NRGYTONERIQIBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218907
SCANS=7424
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218908
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218909
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218909
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218910
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5596 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC2CC(C)(C)Oc3c2cc(-c2ccc(Cl)cc2)c(-c2c(Cl)cc(Cl)cc2)n3)n[nH]1
INCHI=InChI=1S/C27H23Cl3N4O2/c1-14-10-22(34-33-14)25(35)31-23-13-27(2,3)36-26-20(23)12-19(15-4-6-16(28)7-5-15)24(32-26)18-9-8-17(29)11-21(18)30/h4-12,23H,13H2,1-3H3,(H,31,35)(H,33,34)
INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218910
SCANS=7427
45.039005	61.275188
53.006618	66.343475
53.04129	275.065186
54.036842	120.190483
67.05632	247.445175
69.070175	66.343414
77.040527	221.669891
79.055656	185.423218
84.081795	74.030296
90.068146	67.395973
91.055504	216.614014
93.07045	179.271301
100.019363	86.704735
105.070763	145.402832
107.051483	102.122528
108.974892	16.551144
109.001122	100.793396
109.040131	28785.162109
109.052193	223.234161
109.058167	19.804153
109.343071	17.198982
109.775421	33.959679
109.901199	24.163702
110.000771	20.890282
110.036072	78.370918
118.064522	101.793938
119.051796	163.151596
121.063004	115.943024
125.01487	573.529663
127.050789	990.173218
133.065811	98.77684
136.075119	270.462646
140.008331	101.374336
140.026459	57.569664
140.049911	93.62043
144.058594	161.82608
158.976852	116.888268
160.973022	148.413788
166.097275	66.947845
167.085327	170.770889
168.06926	125.441795
170.976028	68.852402
171.972061	362.819092
172.954727	79.66391
173.968781	254.550873
174.951935	100.877739
175.966202	64.68557
175.984558	43.713726
179.083191	105.184669
191.082367	37.971577
195.079544	72.836876
206.15332	41.142483
208.033798	67.65274
217.086594	63.287148
307.972717	108.571411
307.979279	73.979156
309.979614	172.795395
311.972778	41.442051
336.978424	63.270851
339.020966	46.538685
342.02536	79.936111
361.988129	266.147583
362.01062	50.98341
362.048248	53.820351
363.987183	445.782043
364.062256	47.713638
365.985016	154.252701
366.044983	83.821259
376.819519	19.466175
377.000641	12328.936523
377.30722	20.373795
378.458252	18.187271
378.720184	15.58154
378.909698	38.336651
378.951111	45.433865
378.998047	15249.439453
379.191925	21.525726
379.945923	14.429609
379.978882	126.888985
380.185211	45.405334
381.068909	107.84198
381.820801	18.999357
382.062134	66.981293
382.990723	143.755768
383.059296	87.571472
388.034821	103.633049
388.047943	54.329834
389.003815	46.690693
390.040466	196.767151
398.027557	105.031181
400.005615	205.444382
401.010834	399.008392
402.02124	68.786827
415.957275	68.381104
416.007233	42.828243
416.020508	84.600639
416.036926	17041.236328
416.062042	173.596725
417.324646	39.865093
417.974457	54.054508
418.033905	22936.398438
418.05368	166.612015
419.066833	32.754509
419.157715	32.697449
419.388916	25.319851
421.925629	19.383097
422.024902	125.470825
485.03244	1311.820923
487.031769	1729.239014
489.024597	582.21936
489.593109	19.878447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218911
PEPMASS=308.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amprotropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)C(CO)c1ccccc1
INCHI=InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3
INCHIAUX=ORXLOAFNULMXBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218911
SCANS=7428
33.365498	39.591183
38.020214	86.901726
39.027096	772.305664
41.042439	2056.967773
41.04813	85.262253
43.021877	244.987213
44.053131	298.741089
45.037365	904.592041
46.068386	304.79184
57.035732	108.606247
57.072506	238.573547
57.548187	17.923096
58.067459	1459.828247
67.05619	241.895905
69.071907	2518.799316
69.076187	119.819862
70.066689	467.246094
72.082413	972.749756
74.098167	7313.103027
74.103905	111.022888
77.040169	3961.102295
79.055656	5835.960938
79.060783	239.774475
84.080986	187.1409
85.087914	174.810211
86.09771	14833.964844
86.109634	195.253311
91.055359	3858.708496
93.070786	1795.567871
95.051147	60.493309
98.097046	2469.410645
100.113831	77.048065
102.046753	715.447571
103.04142	78.928833
103.055038	48754.398438
103.062241	57.820663
103.067451	623.127686
103.350441	63.540359
103.356575	23.304441
104.201874	24.238815
105.047096	396.027069
105.071617	322.77359
106.555527	13.650336
107.050369	333.308685
112.112518	624.02655
113.121056	997.146729
115.05558	165.25499
121.0653	15718.650391
121.078369	88.792076
131.049194	909.636536
142.159729	8306.257812
149.05986	348.752991
160.169861	7592.937988
171.116882	474.839844
177.151581	53.894684
235.133087	1404.877441
278.209839	118.208054
308.222076	5686.927734
309.219299	78.31765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218912
PEPMASS=653.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1
INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)
INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218912
SCANS=7429
114.017204	62.316261
325.119202	37.011333
521.16571	116.521957
543.15155	840.986328
543.170959	69.159615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218913
PEPMASS=631.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1228237-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ccc(S(=O)(=O)N2CCCC(Nc3nccc(-c4c(-c5cc(OCOP(=O)(O)O)ccc5)nc5occn45)n3)C2)n1
INCHI=InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)
INCHIAUX=GBXJAPBXPROFPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218913
SCANS=7430
55.044701	45.993969
65.040428	42.190842
67.056351	282.220123
68.051727	170.860382
69.045944	40.031559
70.068184	158.645203
75.002045	131.487549
80.050659	661.938416
80.058548	65.699509
82.06646	553.459167
83.06012	32.032154
83.069038	15.545584
83.074326	1550.004395
95.061707	392.549774
96.045982	89.546654
96.082253	78.245857
97.040703	91.137596
98.060745	1446.309204
106.06443	25.067678
113.017883	999.674316
121.077972	24.138504
123.041786	44.591377
125.021484	19.208422
129.012833	141.78714
131.027924	871.820557
145.006546	1888.304199
145.017242	51.219147
162.033234	424.543701
163.017746	439.386353
163.026901	38.612568
164.117981	39.342579
174.033325	2480.32251
176.022705	14.14073
181.0849	34.336929
183.064438	16.133011
199.050491	25.600376
226.063705	145.475967
228.080368	4691.636719
228.089249	86.276665
228.098633	28.893988
228.114716	30.063709
229.092331	40.239067
229.793411	12.597069
230.076309	228.968033
251.100662	22.32778
306.09668	144.893112
306.105286	43.488129
308.115051	277.406036
309.110321	33.009159
318.093994	25.380337
320.112061	38.970749
329.15918	82.68969
330.136841	39.168697
332.112366	39.750862
332.120728	38.343586
333.124146	97.469788
344.146118	31.602888
345.121216	78.980461
345.127716	48.005497
352.48349	24.871656
358.129272	143.063248
359.149292	23.056278
360.169525	63.112816
360.181915	17.530674
372.148041	91.25647
374.14798	102.602631
379.792603	10.504871
386.135101	22.572334
387.157776	1134.78125
388.163757	2708.380859
388.186554	32.365532
389.163177	160.228989
403.148865	35.033077
405.156525	18.777641
413.190521	25.088171
418.108124	12.92514
450.083466	16.633289
450.098969	399.92038
451.108673	47.4547
469.20871	31.243792
521.171936	1448.617065
521.199585	101.214485
522.178162	36.989136
533.15155	158.613251
533.171753	5890.068359
533.194458	151.79422
533.209778	39.583221
533.22998	12.002115
534.191711	18.618204
535.156433	17.452393
535.185791	72.354515
551.190979	43.017658
583.122925	17.076202
601.144775	22.829231
631.15033	77.064331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218914
PEPMASS=397.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1c2ccoc2ccc1)C1CCC2(CCCO2)CC1N1CCCC1
INCHI=InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3
INCHIAUX=JMBYBVLCYODBJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218914
SCANS=7431
39.02626	101.664589
41.042549	214.543243
43.020874	120.362755
43.057781	234.297058
43.062653	77.843712
44.05307	141.850479
45.036991	40.859924
50.018112	83.002731
53.0406	115.382133
55.02042	244.860413
55.056866	398.995453
57.03677	203.903549
59.047611	72.965462
65.040756	412.177917
67.05616	9092.555664
67.064644	95.300896
69.035309	3508.118896
69.072243	225.451553
70.063637	46.224335
71.050903	7532.633301
72.081993	89.718216
77.040375	285.198395
79.055939	1292.117554
81.035004	163.388123
81.071419	1364.502075
81.078278	58.663689
83.050774	420.601532
84.082512	359.009979
90.932404	82.918884
91.020477	20.843096
91.05529	7348.128906
91.063782	202.460342
91.06852	136.917633
93.070961	4490.257812
93.079964	41.767651
94.067909	169.315887
94.380905	22.302206
95.050049	4901.523926
95.086563	2975.83667
96.082253	791.602295
97.065689	835.945496
105.069946	170.829681
105.076172	77.660774
107.086044	364.993073
108.082169	116.735847
109.065208	555.802368
109.089645	1348.169189
109.101624	1699.429199
111.082222	130.299164
117.069786	399.092255
119.085724	1598.588867
122.097092	1284.906372
124.112854	67.572693
131.034454	85.552719
131.049393	14898.713867
131.056778	262.939331
131.81134	10.929792
135.104263	84.701218
137.096176	14962.667969
137.104721	82.41188
137.110245	35.827202
137.945694	25.354353
140.105637	243.282578
140.109207	127.43148
141.110992	61.025673
150.128067	887.866455
153.115417	80.571228
168.13826	21978.253906
168.152557	99.378029
168.158569	103.207649
169.131104	123.144119
169.156799	62.13081
172.075302	153.502502
190.085617	2026.738037
208.169571	119.086044
240.138123	445.537262
295.132721	445.260834
326.105286	49.492676
326.149536	38.559551
326.157104	112.324501
326.175171	57824.1875
326.196899	558.252258
326.567749	16.979881
327.288483	14.242188
327.546539	28.748674
327.554504	17.646914
330.519104	21.024771
397.24826	239.838135
397.252319	26.10787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218915
PEPMASS=344.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fimx [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1
INCHI=InChI=1S/C16H14FN5OS/c1-18-14-7-12(19-9-20-14)13-8-24-16(21-13)22(2)15(23)10-3-5-11(17)6-4-10/h3-9H,1-2H3,(H,18,19,20)
INCHIAUX=UTPGRZGMQVAYAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218915
SCANS=7432
57.046604	51.327461
71.030136	128.747726
73.011276	165.907669
74.016861	192.213501
75.024521	1590.113281
86.033127	50.751686
93.034126	432.140656
94.023605	96.340546
95.029976	25710.632812
95.04258	141.622589
95.313316	22.185118
95.654327	48.390522
95.697029	19.803665
109.045815	279.449463
113.017685	47.148506
113.040276	2974.547363
122.783844	81.273705
122.980621	78.390518
122.988373	106.755295
123.00206	18.511656
123.024483	80069.585938
123.036339	10221.625977
123.256958	13.052346
123.346504	81.535843
123.442276	12.024636
123.500191	59.011787
123.649139	30.785358
123.817001	18.21627
123.868866	47.842793
123.952332	15.978269
124.016342	21.224415
124.09182	57.265728
124.108589	12.50932
124.184128	28.086941
124.213089	40.612568
124.223801	22.10832
124.376434	24.86869
124.512512	10.457528
125.435158	17.2313
136.055893	8935.250977
136.070251	54.100361
139.001755	37.896919
165.037674	28.763813
182.040909	144.239853
220.065125	466.065826
222.081467	157.154907
243.105042	48.430912
269.085114	125.659874
285.06012	86.824875
303.069244	788.868042
324.09082	88.720184
344.097504	5921.663086
344.119049	124.307945
345.092499	95.49472
346.095337	201.231339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218916
PEPMASS=422.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENDROFLUMETHIAZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O
INCHI=InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
INCHIAUX=HDWIHXWEUNVBIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218916
SCANS=7433
77.040665	122.495895
91.05529	822.760742
103.053696	75.817886
105.03511	166.99678
118.065048	80.374268
119.073387	428.957703
120.081772	862.53479
158.021759	40.491394
239.00824	151.762497
255.002396	102.2062
261.074677	165.144028
270.981537	69.120796
286.976166	39.072292
299.019867	14.129725
324.029541	41.902164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218917
PEPMASS=431.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=budesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3
INCHIAUX=VOVIALXJUBGFJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218917
SCANS=7434
41.04285	64.521858
43.022118	196.035828
53.04129	54.42347
55.020889	105.026138
55.056923	240.158905
59.051735	71.540962
67.056587	55.212017
69.071228	122.928711
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77.04039	159.788422
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81.071877	281.530457
91.055664	515.77594
93.070976	448.333893
95.050819	119.907303
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101.024933	157.739944
103.055359	77.627213
105.070763	550.722656
107.048553	72.800362
107.086525	233.376175
109.065353	596.481995
116.938492	10.897837
117.070442	261.282318
119.085999	692.965759
121.065575	1822.395752
121.08799	34.684242
121.100876	47.3279
125.060837	50.619057
127.05574	52.474133
128.062714	195.678619
131.049194	33.309059
131.085373	461.350006
132.057159	285.381531
133.068817	84.082451
133.100739	149.754059
135.081024	408.493835
137.06102	255.276169
139.077682	41.245686
143.085464	268.566559
144.057587	43.34763
145.064804	506.401794
145.10437	40.678806
146.10553	68.979271
147.080719	2761.565186
149.060104	39.977577
153.09285	27.860666
155.070145	30.616276
155.084595	170.724487
157.101059	99.878517
158.072861	291.124634
161.095596	204.406372
163.07518	106.049911
169.065536	68.462158
171.081177	978.693298
173.096527	1417.50769
179.087219	149.587692
183.079147	203.286774
185.060287	65.055412
185.095169	409.81778
192.092163	94.731453
195.078857	77.422707
197.096619	170.280121
199.113937	158.695709
201.090607	69.491158
205.100006	58.305096
209.095154	159.708908
211.112366	330.811676
213.132172	60.098305
215.106339	71.526985
215.142471	32.589397
219.113144	27.327105
219.121078	14.91366
221.090439	71.427063
221.097443	33.604744
222.106339	45.070343
223.108932	145.310532
225.126312	694.529236
225.132507	63.40382
226.097961	77.911087
228.109955	64.625359
234.101059	31.393335
235.108368	122.317108
237.12822	581.00116
239.141525	164.521881
241.158707	224.280365
248.123108	110.087257
249.122375	45.581703
261.126709	181.77652
263.142517	409.13559
265.157013	450.05307
265.166138	69.736649
272.12265	36.830379
274.130707	50.732952
275.146698	76.019249
277.123047	127.371651
277.158173	382.75647
281.152252	120.043121
283.171326	193.167389
287.139282	81.600906
295.170349	191.498154
313.181549	64.583466
323.160583	145.961258
323.167908	134.603317
325.180176	71.489159
341.175232	51.217571
413.236389	77.495789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218918
PEPMASS=528.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218918
SCANS=7435
55.019958	222.824677
55.057148	1779.864746
69.034874	591.249756
77.040466	2130.959717
79.05603	365.001495
83.086685	3922.166504
91.055084	1671.4823
99.098549	50.332832
100.113014	3744.779541
102.047623	353.745392
103.054733	24607.498047
103.066429	251.184448
104.426201	22.581301
105.034317	232.376511
105.070557	10622.316406
105.081848	133.298279
105.874641	19.066566
107.088127	68.11129
117.070175	9325.492188
119.05014	645.571106
119.086021	3603.028076
120.080467	202.014206
121.065155	2963.13623
129.069901	889.451172
131.060318	10091.481445
132.008087	46.46088
132.055588	140.768295
133.065277	1635.887329
134.08046	361.717834
137.744797	17.421242
139.02121	150.517273
144.0802	85.642784
145.064682	299.539673
147.067307	35.522362
147.080093	8227.732422
151.021072	912.683899
154.064377	76.586388
160.074203	558.119385
161.060043	2766.36499
167.016083	20321.798828
167.030624	66.914139
167.795578	30.098579
169.011093	743.262634
172.076218	166.477631
173.060287	197.245926
174.09169	2501.941895
174.101715	107.775917
175.075699	2014.688232
176.072464	109.903961
184.074356	244.726105
190.086304	440.043671
202.067307	48.253551
202.086792	15504.382812
202.098022	135.564545
216.1026	112.421242
218.081375	1251.817505
220.099792	70.10112
232.097214	360.319061
234.080139	198.064026
238.052231	312.493866
266.152557	295.088409
294.149353	2980.926758
304.131744	1120.993042
322.143097	10990.744141
338.136719	680.582825
340.098938	234.272858
356.095306	989.210144
358.10965	1062.43689
368.094086	233.45575
385.872162	43.837399
386.10614	17957.787109
386.137299	108.859238
387.137146	91.647865
403.131836	1637.939209
404.117615	1749.291748
900.477905	11.354674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218919
PEPMASS=550.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliquidone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)(C)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C2=O
INCHI=InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
INCHIAUX=LLJFMFZYVVLQKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218919
SCANS=7436
425.112518	789.751587
451.094666	136.204437
550.197144	214.038193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218920
PEPMASS=439.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Veledimex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(N(NC(=O)c1c(CC)c(OC)ccc1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C
INCHI=InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)29(26(31)20-16-18(3)15-19(4)17-20)28-25(30)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24H,9-10,12H2,1-8H3,(H,28,30)
INCHIAUX=LZWZPGLVHLSWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218920
SCANS=7437
39.026764	106.868698
39.033096	60.677334
41.042107	202.518463
43.021225	102.851295
43.057369	166.601822
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51.026073	135.379013
55.020618	1535.283203
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77.040237	2869.421875
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91.055206	7286.209961
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93.071167	2808.852783
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103.054733	5626.935059
103.061424	66.993309
104.781807	63.605576
105.017075	44.424465
105.046898	202.947617
105.059586	64.5653
105.070518	59110.433594
105.082657	764.054993
105.159904	10.287648
105.370399	41.706223
105.624863	18.151115
105.635605	13.801331
105.680023	26.821901
105.9095	12.267963
106.012894	20.175406
106.098366	24.534012
106.4058	15.712086
106.700706	18.907053
106.75116	11.580159
107.049583	967.598755
107.055336	66.717224
107.086967	325.685883
109.064445	183.102051
111.669968	10.952436
115.019371	10.892355
115.054718	2203.880371
115.068405	119.645119
117.070244	327.512238
119.053299	96.659691
119.062645	346.934998
120.057503	2461.094971
121.065208	24016.773438
121.075523	259.864105
123.08075	2487.996826
130.04071	70.535278
131.050232	257.511505
132.057404	768.011658
132.989655	35.375217
133.000854	16.359493
133.028152	42.052658
133.0522	70.043114
133.065109	64897.152344
133.077393	2651.199707
133.398758	25.921377
133.406006	22.760296
133.518509	14.06738
133.535614	33.222313
133.855331	13.374714
133.92897	11.21644
133.935257	34.99567
133.969482	27.183725
133.99617	48.077213
134.055176	32.261585
134.085861	20.412292
134.428329	16.786112
135.015381	14.253134
135.04364	54.871742
135.072739	155.035339
135.080841	9461.277344
135.089462	246.730331
135.097672	46.213871
136.302246	10.850427
137.321075	18.178205
145.06485	4886.682617
148.051895	1463.504272
162.877518	20.177708
163.075623	57181.308594
163.085541	57.226398
163.091217	496.838989
163.446671	94.172455
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163.973175	21.961765
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164.232651	33.676048
164.360352	15.997183
164.432037	28.929802
164.963135	19.347347
165.361725	44.264385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218921
PEPMASS=545.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8365433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1
INCHI=InChI=1S/C31H48N2O6/c1-34-26-20-24(21-27(35-2)30(26)38-5)12-7-9-14-32-16-11-17-33(19-18-32)15-10-8-13-25-22-28(36-3)31(39-6)29(23-25)37-4/h20-23H,7-19H2,1-6H3
INCHIAUX=NFASVSOLOYQBEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218921
SCANS=7438
44.050293	128.62616
58.065289	965.270325
68.049324	104.053452
70.065567	593.861145
72.080872	2928.614502
72.086525	78.742645
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82.065338	109.54644
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105.068596	60.689068
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112.101616	52.571312
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113.107086	220.824158
117.069328	123.480713
121.064575	426.967804
123.081459	81.664978
129.074173	51.158817
131.084015	100.320061
133.064743	100.364784
136.052109	228.937317
139.074661	62.387657
145.061295	67.784569
145.066315	35.840473
147.082687	171.62648
148.050537	59.123512
149.059357	49.903667
149.095871	429.456879
149.103119	59.3125
151.075348	475.949463
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161.060181	60.765633
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163.074203	32.914433
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164.083069	537.439636
166.062271	825.64386
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189.091675	114.875053
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196.104614	72.792198
206.092133	68.883026
208.10936	663.822021
209.107162	66.222336
221.116547	751.634888
223.132645	4788.401855
223.151459	56.038891
234.14711	30.807261
235.132065	131.938736
249.149704	52.169384
252.159149	262.624969
266.175537	1268.991455
267.186096	70.613312
278.175293	117.851852
280.190826	3608.38501
290.175568	41.396709
293.186768	41.719418
294.206085	311.400269
294.21347	155.47644
320.213348	109.646812
321.216614	280.225372
323.222656	54.194916
323.234161	133.393509
335.233765	206.817474
460.267822	79.914238
515.312195	61.017853
517.327393	745.855225
543.342102	412.480286
543.364136	93.779877
544.349792	84.045403
544.813171	19.893528
545.358276	19370.210938
545.387329	119.477272
546.831848	17.901722
546.92157	18.378082
547.369202	280.307617
547.478455	19.234905
547.805908	20.011803
547.860168	24.845753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218922
PEPMASS=309.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambucaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
INCHIAUX=ZLMQPGUWYWFPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218922
SCANS=7439
39.022949	100.977776
41.039642	238.908264
44.049751	4462.766602
44.056095	105.604691
53.038376	304.019012
55.054928	135.752365
57.070316	642.834045
64.818329	16.880526
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72.080696	10385.75293
72.091148	40.955971
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78.032898	46.181999
80.049278	10167.983398
80.06028	78.647774
85.089142	64.183945
90.032593	83.08461
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100.1119	30415.300781
100.123695	149.052643
100.175346	40.095901
100.185677	13.533073
100.662567	28.667366
106.064629	696.439941
108.044228	4019.679443
109.052711	95.610603
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122.060173	2552.048584
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134.059464	670.108704
134.098175	76.792351
136.039062	38666.722656
136.051895	236.57399
136.057022	46.981857
136.663345	20.245562
136.767929	10.964615
137.034042	45.953697
137.246811	21.732744
138.05806	177.59314
146.096649	258.707153
150.055679	175.661423
150.089951	130.730286
159.068985	80.917488
164.106812	1045.806763
174.086517	102.353218
174.092041	372.044708
180.066101	634.698914
192.101669	8797.979492
192.117279	38.571323
236.128036	341.278168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218923
PEPMASS=292.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZOLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2nccs2)cc1
INCHI=InChI=1S/C15H21N3OS/c1-17(2)9-10-18(15-16-8-11-20-15)12-13-4-6-14(19-3)7-5-13/h4-8,11H,9-10,12H2,1-3H3
INCHIAUX=KYBJXENQEZJILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218923
SCANS=7440
37.115463	18.298277
39.023308	107.477684
44.049538	107.420227
50.015606	128.604126
51.023129	324.089447
53.039349	165.043747
55.018494	389.038208
56.049244	60.712132
58.065178	130.223541
65.038673	823.881897
67.055443	114.765656
70.065643	210.347702
72.081039	969.437622
72.086052	123.509735
72.092216	46.5784
77.01973	76.480064
77.038597	10258.347656
77.047737	145.415329
78.04129	229.447647
78.051064	243.735657
79.054443	132.564148
81.035385	161.868271
91.054108	8824.985352
91.059158	99.484535
91.066765	61.344658
93.033897	11.483342
93.069359	937.737183
95.049332	412.069733
95.056938	51.369095
96.050964	44.526325
103.053795	328.595001
105.033974	267.187286
105.044952	355.091095
106.041	1691.658813
119.603035	15.571803
120.941963	116.69548
120.984245	13.348738
121.031601	22.742983
121.064484	132426.40625
121.077545	1846.276855
121.354393	37.031994
121.382904	176.087326
121.390076	119.81356
121.513	13.620581
121.556831	22.563379
121.67807	28.707125
121.752136	30.054689
121.830788	10.007894
121.840981	40.811592
121.894936	32.583801
121.907936	14.306359
121.937531	39.410065
121.983391	13.21512
121.994003	13.331055
122.015381	47.11385
122.150352	15.483289
122.430725	11.753323
125.017822	55.987663
127.032333	141.855194
247.091537	172.869522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218924
PEPMASS=357.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hycanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1
INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218924
SCANS=7441
22.327549	11.0
41.970268	130.0
44.049469	377.0
55.21051	11.0
70.064445	87.0
70.076279	12.0
72.079735	571.0
74.097694	119.0
86.192307	11.0
100.075661	37.0
100.112114	1191.472412
100.190392	69.0
102.239754	44.0
104.719307	11.0
108.985664	11.0
116.048569	79.0
163.491638	11.0
178.07756	49.0
224.264603	11.0
253.057068	73.0
254.06105	159.0
256.069122	78.0
266.062073	50.0
268.074341	11.0
284.074829	32.0
315.589294	11.0
454.596527	11.0
529.415039	11.0
596.460938	11.0
623.197937	11.0
723.052429	12.0
769.504883	11.0
1052.523071	11.0
1096.342041	11.0
1238.947388	11.0
1248.651855	11.0
1276.084229	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218925
PEPMASS=285.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=promazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
INCHIAUX=ZGUGWUXLJSTTMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218925
SCANS=7442
42.034081	640.201599
43.041817	80.706528
44.049946	286.184875
56.049473	222.410385
58.065208	28283.232422
58.072292	111.310226
58.074982	83.339607
58.133873	19.542892
58.286251	16.222706
58.562782	12.946087
59.062668	123.712959
71.073021	562.577332
80.049568	82.356819
86.096352	13919.30957
86.107422	122.785416
106.065613	248.762253
109.010811	122.372734
115.0513	72.681053
117.070526	249.713226
124.022095	49.999187
151.051437	58.236301
166.06514	66.755043
167.069214	81.989159
167.073669	144.839828
178.065094	103.718719
179.072403	618.844666
180.080505	2143.519043
198.038269	120.601501
199.044937	1109.387207
206.095154	221.939835
207.105118	330.613373
212.053314	2508.82251
240.082962	807.145325
285.143646	261.267944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218926
PEPMASS=383.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218926
SCANS=7443
42.034157	186.992722
53.02478	10.054955
54.033829	55.250252
55.041332	201.131744
55.053459	23.503922
67.041672	170.043854
67.054794	97.979614
69.058525	149.731644
78.032738	131.309967
79.028221	29.661053
80.049095	202.471863
81.067802	36.541161
82.065155	1170.302124
83.059639	75.165756
83.083252	75.623993
91.056023	67.445511
93.044609	48.377808
93.054893	30.173895
94.052628	624.74585
94.066292	98.296089
95.059944	822.67688
95.084801	52.759529
96.079781	156.178665
98.096825	35.91713
106.066231	62.630371
107.060196	61.727917
108.068245	573.078369
108.077553	34.030483
109.063622	315.427246
109.080162	52.220882
110.095978	271.541412
112.112221	461.20871
119.060188	34.79409
121.075653	704.719238
121.086494	56.790867
122.071144	1560.16272
122.084091	781.785461
123.071594	79.207787
132.068985	43.408623
134.071259	892.213135
134.082596	94.533058
135.078537	498.930878
135.090912	155.807846
136.086639	661.095032
136.100021	36.096729
137.083755	55.258358
137.096756	48.791119
146.073257	79.39592
147.089233	89.889931
147.099289	57.702827
148.086655	1212.46875
148.111938	106.339424
150.102524	245.887329
150.110855	69.829391
161.107605	35.593067
162.101089	631.999329
162.114914	76.653572
162.128403	41.522072
163.099808	57.040878
175.10701	29.312248
176.117798	1467.289185
176.12323	17.890368
177.119186	31.504446
177.136398	65.885834
177.15123	23.073208
190.132843	228.631516
191.131592	38.823616
204.14949	835.829407
205.158188	194.512283
220.1418	25.565025
261.122345	113.587135
355.176208	3268.3479
355.200073	21.264683
357.829742	10.541162
383.208771	2355.141113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218927
PEPMASS=432.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEB3ETQ3ZE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2
INCHI=InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2
INCHIAUX=KICURYBWZNZMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218927
SCANS=7444
58.028942	69.146935
65.038506	1458.008179
65.045601	118.896164
65.704109	23.838486
66.038574	100.225029
67.052696	100.457436
69.070198	253.328949
78.03418	217.902145
80.049461	173.520981
85.038841	83.210258
92.049347	7317.044434
92.060204	40.246014
93.013542	53.317432
93.024055	55.020954
93.05732	33414.640625
93.067963	179.38913
93.160286	27.736128
93.667419	22.026752
93.732979	10.148252
93.759949	22.600248
94.024208	29.435915
94.053566	190.873245
94.151192	14.760585
94.242188	22.986086
95.068146	99.925827
96.080841	110.261261
98.097061	318.200623
106.065636	112.521095
110.06041	675.071533
114.042206	50.61676
117.057686	124.670868
117.069344	63.241268
118.065338	111.008865
119.073143	141.826263
120.081276	292.881683
121.076126	43.808125
132.081451	408.347229
133.064331	110.319756
143.074173	79.032082
144.057861	37.200558
145.065353	201.574432
146.059341	524.044922
158.072495	121.019783
158.098465	99.646591
159.078552	279.798462
160.074219	107.363235
160.088516	470.920349
168.081863	69.129807
171.068054	50.320347
171.080536	133.122345
172.076233	52.768074
172.084854	67.458473
182.103088	59.814003
184.075333	63.477913
185.085236	87.834015
186.09079	1619.69043
196.073364	106.287933
200.106705	96.806526
210.092621	80.295624
211.099411	69.660637
214.086212	304.19519
221.083832	56.353779
222.129364	75.766266
234.096832	43.18644
235.098816	72.439476
236.105209	294.744568
238.121246	144.538925
243.11203	218.072006
248.102493	84.973518
250.122559	2337.915039
251.115372	46.117157
252.138916	163.282425
252.157974	49.487801
253.101486	48.848446
255.113312	201.35257
257.092926	280.097748
263.125061	65.628792
271.107727	1290.421875
271.118225	72.888535
271.140137	200.080505
271.147064	96.612671
279.14917	2006.246338
299.13858	664.17511
300.137085	26.179125
307.145355	202.509308
311.175323	1233.627563
311.190735	32.182575
312.182159	66.136719
319.144409	70.936409
323.126709	38.904549
323.176483	580.142578
336.171295	240.541428
339.169525	872.306885
339.184845	40.37397
346.15329	233.671249
362.182587	59.625332
364.165833	1547.130737
374.186554	154.861313
375.185883	83.659691
390.178711	37.131397
391.190186	291.474609
404.234802	297.881989
432.208588	28.559795
432.227966	7119.730469
432.25058	184.627594
433.262604	26.014528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218928
PEPMASS=370.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thioflosulide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1
INCHI=InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
INCHIAUX=HDUWKQUHMUSICC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218928
SCANS=7445
23.558184	11.0
103.622856	11.0
122.2472	11.0
134.978592	102.0
197.731384	11.0
229.036102	76.0
272.049133	78.0
300.01651	11.0
678.815125	11.0
716.294189	11.0
1007.283569	11.0
1124.94104	11.0
1178.36499	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218929
PEPMASS=352.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UC 82 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1
INCHI=InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)
INCHIAUX=ORTIQSICVORWBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218929
SCANS=7446
38.016178	256.78894
39.02343	1637.496704
39.028141	126.606285
39.028603	40.778057
41.038818	2889.985596
41.045429	82.433594
63.023758	104.763496
65.038132	224.340195
69.070229	7393.897949
69.596375	60.556698
80.050049	542.666382
91.016815	292.503296
97.010643	11159.266602
97.021378	59.477863
98.999695	3688.05835
99.006088	273.851501
99.026001	2177.57666
100.996544	215.212234
108.002472	70.039421
122.006958	556.666382
123.997444	79.098251
124.021294	3464.72583
124.036484	83.881744
125.006615	140.773209
126.994736	1860.507324
129.106293	24.275923
129.999237	117.433594
130.971939	646.828918
140.926819	54.0
140.982819	27687.380859
140.993408	132.581558
141.939316	26.842331
142.978958	967.990784
149.999573	351.32135
151.009262	2177.460205
152.998672	176.187378
153.004501	93.162521
155.000031	726.325195
158.965958	1245.144531
160.96312	184.995728
160.982437	598.748535
162.980591	143.980576
185.977386	10526.741211
187.974609	1881.871338
187.986191	85.526993
250.010345	1031.418823
283.997223	1517.068115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218930
PEPMASS=370.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21
INCHI=InChI=1S/C12H19FN5O4P/c1-8(2)22-23(19,20)7-21-9(3-13)4-18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H2,14,15,16)
INCHIAUX=GRUWQKXNUUYPKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218930
SCANS=7447
88.973167	115.0
130.979706	81.0
134.95488	108.0
136.976685	91.0
158.067047	24.0
172.996201	80.0
174.079102	239.0
178.136246	11.0
200.212662	11.0
214.071838	78.0
235.754288	11.0
309.757233	11.0
310.041992	103.0
391.144928	11.0
500.491943	11.0
897.647461	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218931
PEPMASS=348.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21
INCHI=InChI=1S/C12H19FN5O4P/c1-8(2)22-23(19,20)7-21-9(3-13)4-18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H2,14,15,16)
INCHIAUX=GRUWQKXNUUYPKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218931
SCANS=7448
43.017967	25.525696
46.968334	55.774353
57.034039	184.183228
58.961025	27.079926
59.029125	239.845108
64.978432	354.361176
66.974045	100.692924
87.043602	67.185333
93.04364	126.238167
94.989227	457.463531
105.043831	60.761284
108.046463	29.305294
113.000748	85.094917
119.035545	243.689575
120.055214	179.418869
121.007629	48.548847
123.001488	162.525375
132.055328	120.107941
135.054398	133.485901
136.061783	1670.574097
137.05751	85.99437
147.065445	199.559326
148.061874	604.202576
149.075211	56.415073
151.016403	68.670074
157.050339	209.623611
173.070251	86.16819
174.076889	1483.848267
175.062393	41.007004
191.080658	198.113922
194.083252	645.887451
212.034546	64.370834
212.094177	63.574684
214.025818	66.91304
224.094269	1059.242065
238.045868	77.565742
238.052231	223.825287
246.041702	22.535248
258.055389	845.333252
268.059479	860.270508
270.055634	65.627426
271.040985	23.14702
286.069153	555.545654
286.08316	32.020393
288.065674	2902.821533
288.07959	52.628658
306.076202	6570.34082
306.095551	65.619972
306.114655	23.895416
307.067963	15.722284
307.082581	218.507401
510.02652	13.574939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218932
PEPMASS=367.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GOSOGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
INCHI=InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2
INCHIAUX=QWEWGXUTRTXFRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218932
SCANS=7449
39.024124	150.491211
41.038769	158.489166
44.049984	555.381531
53.039021	69.518936
56.049541	184.998962
66.033737	106.965889
67.052544	134.514206
68.049385	23284.669922
68.059464	262.593018
69.045471	344.35141
70.064713	624.664734
70.075745	104.929985
78.032745	218.277954
79.029282	411.680786
80.049599	665.30719
81.04557	572.663086
81.057472	82.948952
82.065338	380.78952
83.060097	870.208557
84.082069	68.490135
85.076431	463.229797
86.038994	120.099495
88.057312	296.118713
88.068222	40.963516
93.045967	115.131912
94.065506	539.626404
95.059998	1157.605103
96.04438	285.863312
96.055962	1190.120361
105.045471	186.123917
106.040276	361.437897
108.056297	572.52887
108.06208	906.462402
109.076744	162.603821
110.059959	49.46283
110.077103	30.929352
111.091476	2901.533691
119.058441	225.799103
120.05558	779.921875
121.975052	19.241673
122.041344	62.174576
122.071274	40043.617188
122.084732	163.084442
122.634048	33.456482
122.814301	27.096815
122.836929	36.965809
123.023956	25.142248
124.086433	142.894958
133.06279	178.336227
134.041306	194.531281
134.071075	782.835449
135.065674	147.336929
136.05687	427.319794
136.087845	136.298508
137.07045	144.479355
137.106491	95.979164
146.071213	1844.032104
148.086792	4898.876953
149.078369	205.78746
150.102921	1646.291382
160.074234	167.326523
161.082535	2287.415771
163.068573	99.895538
164.107071	114.710052
165.11319	12045.283203
165.122726	188.415802
175.103455	106.662239
177.111755	531.659607
189.114197	1009.129944
203.098862	1995.503174
203.127625	163.731949
204.126602	169.510269
205.146027	174.226608
206.140274	7789.007812
206.151413	55.211281
216.134369	103.175674
232.156952	325.50238
244.125381	63.388813
246.140869	1637.206055
367.205048	16557.652344
367.24115	32.176479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218934
PEPMASS=406.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifekalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
INCHI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
INCHIAUX=OEBPANQZQGQPHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218934
SCANS=7451
41.038578	249.583405
42.034039	1113.155151
43.055454	223.630722
44.049572	2443.156738
45.033958	1225.45459
55.041424	165.74321
56.049469	2303.060547
58.065483	4577.04834
68.0495	758.325867
70.028854	260.482544
70.065475	9091.962891
70.07354	90.677269
72.044037	108.693558
72.081024	717.817749
74.059967	881.905334
78.046638	6869.737793
78.053589	171.131119
82.02874	241.416595
83.023857	115.709854
83.060326	2352.891357
84.045006	375.285492
84.080803	1040.519043
86.059319	339.227325
88.075691	6822.07666
89.038361	97.24205
90.046051	824.297363
95.061653	184.678818
96.046257	277.597351
97.0755	379.730042
100.075699	1124.843262
102.091385	21487.085938
102.103561	130.869659
105.071953	168.511292
106.041328	8491.785156
106.055496	155.00679
106.079041	145.74321
112.076569	160.484879
113.083199	116.596588
115.052925	417.678833
117.069801	3427.203613
119.049942	241.38945
125.070793	1275.393311
133.064255	453.408875
136.039246	10721.719727
136.052887	63.45229
141.065567	437.070618
145.077499	198.498062
147.067841	1009.349426
148.111115	289.162933
161.121964	73.290146
164.070648	1222.060669
170.090225	73.742439
182.092667	3353.634033
205.145706	2569.934814
205.161179	52.742439
207.112778	1740.450195
207.120499	141.981781
250.154831	393.321167
250.958511	35.806049
251.118347	189.854919
251.139175	88753.117188
251.158295	1485.991577
251.86998	26.015514
252.434326	56.935608
252.766373	32.370831
252.921417	24.161366
252.95639	28.339024
253.093582	10.612878
254.52002	22.790537
288.135925	74.096977
406.208527	2135.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218935
PEPMASS=432.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1227163-84-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2
INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)
INCHIAUX=MRXBCEQZNKUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218935
SCANS=7452
110.039505	569.54425
122.039139	2799.411865
256.067627	1633.799561
276.073975	4773.598633
304.110535	8024.966309
306.977142	46.351009
395.109497	605.392639
416.139099	73.716911
431.187408	70.252846
432.142731	54207.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218936
PEPMASS=482.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218936
SCANS=7453
39.023308	55.230171
41.038673	210.419952
42.03421	1093.916992
54.033508	58.266457
55.055004	459.917084
56.049171	372.023956
58.065914	305.996735
65.038284	363.81189
67.055069	29.14245
68.049332	324.307617
70.0653	2777.477783
80.048576	62.732189
81.057465	112.683601
82.028641	313.419312
82.031815	104.248817
82.066513	129.667862
83.072945	387.814575
88.022255	79.628189
100.021103	121.434387
102.037804	115.949333
109.039742	388.046112
136.05098	1551.581299
140.026443	45.838482
148.055893	492.101746
151.032837	49.680172
156.058319	63.679298
160.067139	1459.191162
161.066605	82.269341
177.031845	945.447205
183.041504	160.089249
191.048462	19.505108
201.031662	104.300964
201.053879	94.524597
203.047104	186.02861
209.056564	950.886719
214.043182	57.392265
214.319	11.665444
216.036545	59.943504
216.044388	71.295624
217.050674	516.466919
217.061081	123.778252
229.063538	1549.731689
230.328217	26.459162
231.078125	286.899841
237.080399	6264.463867
237.095871	24.715494
238.100769	11.597942
244.07515	31.10704
245.082718	3504.959961
258.090057	6458.464355
258.109406	104.094856
286.121246	26897.751953
286.141449	141.609009
286.157867	14.514053
287.11322	51.824356
288.057678	31.811901
288.132324	59.698738
318.095093	161.883682
482.163727	543.771729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218938
PEPMASS=431.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s18327 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1
INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2
INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218938
SCANS=7455
189.103363	68.148201
211.066193	45.252838
414.14743	40.423027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218939
PEPMASS=409.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s18327 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1
INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2
INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218939
SCANS=7456
34.631733	31.413792
39.023361	20.974195
41.039326	233.07634
42.03413	1243.0354
43.054825	140.869751
44.050079	178.66301
53.038673	62.685074
54.034695	52.372444
55.04184	103.845757
56.050014	191.698776
58.065533	708.98999
68.049561	782.142578
70.046043	16.178371
70.065186	11680.243164
70.075592	110.153481
70.604637	14.955281
71.551216	11.984165
77.038353	175.280258
82.064323	100.763512
83.029106	74.274567
83.073723	61.558949
91.05471	74.567627
92.049652	34.594021
94.06543	228.69986
95.219604	29.315578
96.043755	43.110573
96.081039	368.003448
98.095863	323.414948
103.053513	94.440872
104.049164	396.557495
104.057686	27.469761
105.064476	48.759415
105.071327	113.093796
106.065353	203.64801
108.080299	125.269356
110.09639	402.905487
117.068817	29.402945
118.065086	929.841064
120.04615	14.166008
120.081024	950.747864
120.095909	18.614506
121.079079	15.474671
130.063873	37.444138
132.079742	90.210312
134.09758	67.963028
138.034225	28.137135
142.06517	26.291658
144.080017	750.308716
144.086929	40.865891
144.09436	11.983188
145.074829	22.383234
147.089935	33.116146
148.075485	641.472595
148.089874	41.838131
149.182343	24.977619
150.035339	34.060966
159.090561	33.16428
161.107117	940.304199
161.11322	17.274857
162.079529	37.870365
164.0504	52.963158
176.048615	47.207264
177.052063	28.954235
178.066422	82.049309
189.102112	27779.392578
189.11821	97.914871
189.127853	22.099377
189.501083	12.698795
190.012115	25.685061
190.065643	210.072495
190.094467	27.12047
190.115112	19.8174
190.127914	17.80208
190.720551	16.939732
190.774292	25.198284
191.101425	56.57045
204.081787	92.593697
221.107178	59.120701
247.115646	29.419836
247.123901	1628.458374
248.123047	60.606319
407.190369	44.22118
409.102234	23.88632
409.203705	3555.80127
409.221863	32.576756
409.234924	27.760422
410.191986	14.92101
410.231323	24.781191
410.355682	13.271787
411.213562	18.662487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218940
PEPMASS=377.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl dirazepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
INCHIAUX=XFVPZJMXRNBHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218940
SCANS=7457
110.998573	258.02121
138.010361	624.333984
138.997681	79.586082
140.026108	1278.846558
142.023468	100.704765
163.004684	217.069412
166.00563	715.34613
168.001801	168.917953
208.075394	70.967041
214.040863	56.786816
227.048859	642.075684
235.085678	230.602921
241.053192	255.021225
242.035568	106.766304
254.028107	94.483521
261.009399	295.730377
261.999237	87.950912
268.039093	76.848351
270.05304	480.57135
275.013336	10882.25293
275.994995	84.504028
277.011414	3386.12793
277.029663	401.976715
303.007721	2511.501709
305.005768	632.672485
305.02533	2324.493896
306.021484	141.476501
306.504028	62.467392
307.018585	466.211639
377.045837	373.929688
379.043335	115.158333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218941
PEPMASS=516.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218941
SCANS=7458
391.04953	4375.190918
417.028046	1044.183105
419.029449	202.180267
517.136841	210.840729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218942
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218942
SCANS=7459
55.054329	872.948059
77.038734	1270.741943
83.085182	981.850708
91.053902	549.625488
100.111938	474.571686
102.046143	72.0
103.05442	4511.271484
104.060677	337.954865
105.069786	1537.563599
107.049225	1134.845581
111.000069	806.316956
113.014793	474.460114
119.049591	2135.010254
119.074059	159.490295
120.050224	114.777328
120.080917	351.218475
121.063637	658.624573
125.008057	79.346901
125.987015	381.415436
131.060822	1173.928223
134.03566	898.738708
134.096313	437.21405
138.025391	228.963516
138.993958	92.154152
141.009338	527.566101
143.009262	76.528893
153.980576	154.100586
155.014343	105.194855
166.032242	158.751587
167.015717	1216.034912
167.99556	79.569588
169.005127	38778.511719
169.340393	73.09848
169.911438	26.263391
170.069122	23.458246
170.078949	58.946434
170.283188	42.528889
171.001907	7308.189453
171.013504	119.764442
171.27977	12.972164
178.077621	104.63813
195.078522	136.171234
198.031662	908.220581
200.030624	160.33403
208.088104	158.92514
209.09581	230.085617
243.056625	80.832985
245.035828	229.603973
245.073181	445.623169
245.999054	308.888641
247.99826	74.847954
252.104004	176.43251
259.051392	1932.847778
260.049133	105.400467
261.04718	190.402573
262.062469	307.798584
288.078644	3433.0896
290.076752	697.11969
304.073578	9127.587891
304.088104	136.931366
304.098816	64.929451
306.082642	284.111572
352.040741	852.002625
369.067444	5098.104492
371.064514	1578.425537
395.047943	625.774963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218943
PEPMASS=562.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-53228 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2
INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)
INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218943
SCANS=7460
186.980438	115.0
195.906967	11.0
288.120728	72.0
298.885864	11.0
462.22464	171.0
470.85321	11.0
531.99115	11.0
560.9198	40.0
562.278015	2870.322998
562.313721	90.032257
562.34906	37.0
562.464539	40.0
562.591187	31.0
563.254456	60.0
563.742859	39.0
564.056152	12.0
564.705383	16.0
565.485718	34.0
566.950745	30.0
583.778992	11.0
591.500122	11.0
644.063782	11.0
711.996277	11.0
825.487976	11.0
887.905151	11.0
958.986877	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218944
PEPMASS=540.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-53228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2
INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)
INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218944
SCANS=7461
43.018478	239.645462
43.054077	202.434219
55.0546	684.914551
58.028934	411.823975
67.054024	1038.617432
69.032921	284.726776
71.049049	3032.358887
77.035896	112.35289
77.039505	196.305954
79.053673	468.818207
79.060013	109.093887
83.04937	161.751907
85.028656	169.422485
91.053719	1202.682495
93.069809	698.356384
95.049004	885.084045
97.064194	193.445953
105.07164	327.950592
107.048759	3018.230713
107.085915	268.855896
108.087364	107.129089
109.028839	115.988266
109.064751	318.869263
113.059494	808.299377
113.095985	272.387268
116.064926	113.553223
117.06945	618.474609
119.048859	1229.132324
119.060875	101.671402
119.085815	659.223083
121.064758	1221.274292
123.043396	810.500732
124.076172	116.0
126.091621	1002.008484
129.069626	112.224625
131.086151	363.243988
133.029129	1048.621216
134.073242	115.25901
135.044144	2434.63501
135.080688	451.643829
137.059311	1469.106323
141.068741	124.281654
145.06546	353.819855
147.042267	247.226028
147.079559	1496.032593
149.023575	313.608612
149.06073	1037.759521
149.095444	739.001404
151.038589	2706.782959
151.075424	1207.571167
151.113663	92.529747
157.063568	137.493713
159.117294	91.03521
161.058975	337.751068
161.09549	220.717514
163.039124	2122.768555
163.075165	9338.607422
165.054581	1112.64624
165.0905	1703.401978
171.076981	103.670578
173.096252	345.856689
175.082489	228.138885
176.079285	368.031921
177.058914	180.96315
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182.079147	150.38974
187.074936	139.163483
187.110321	404.101501
189.092438	561.948975
190.056213	123.01091
191.069336	1427.700439
191.106094	704.138611
192.115433	168.304306
193.08725	136.987442
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199.074219	156.069595
201.091003	417.960693
202.086395	234.740173
203.106506	4621.576172
205.074493	195.280838
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205.11058	158.940506
205.122269	65022.878906
207.101944	571.797363
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215.105743	337.710083
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219.101242	302.22052
219.13887	718.79187
220.096542	249.884293
221.118271	162.457687
221.154678	190.787933
222.113785	366.692413
227.106308	424.832092
229.121628	505.724335
231.101532	93.140831
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234.110916	420.52594
241.121994	128.622818
243.138931	866.444641
245.116745	2526.87915
245.15358	805.045776
257.153198	534.689087
259.134369	761.286072
259.169525	894.908447
261.111084	211.30513
263.127106	738.091553
269.154358	1231.365601
274.143677	112.35289
276.158905	514.795532
277.143127	516.070435
285.149048	1108.61377
287.164307	13729.75293
301.145203	174.951416
303.158875	962.331055
305.174805	7182.471191
317.177948	120.26992
318.207581	569.659729
355.152283	187.113434
369.169037	88.575874
409.200836	2077.125244
427.214233	305.905304
437.19751	354.937195
449.195343	1418.278198
455.206848	627.172729
463.246155	719.514709
467.208099	1001.142822
473.2323	775.44519
480.238647	292.867615
491.243866	4983.930664
504.277008	362.387878
509.253235	11290.18457
522.285217	2103.927734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218945
PEPMASS=348.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21
INCHI=InChI=1S/C12H19FN5O4P/c1-8(2)22-23(19,20)7-21-9(3-13)4-18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H2,14,15,16)
INCHIAUX=GRUWQKXNUUYPKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218945
SCANS=7462
39.022293	48.971931
43.017292	87.372223
46.967945	62.929192
56.04921	32.522327
57.033623	208.782639
57.044643	15.536845
59.029282	355.556885
59.050941	28.036249
64.978813	485.650574
66.973885	168.084137
67.028244	43.359459
71.047256	97.987717
78.993324	67.191376
81.043396	28.211992
87.044441	53.797726
94.040268	92.681374
94.988777	885.143982
102.997887	47.271759
104.025276	28.786976
105.033157	21.166208
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113.000252	87.051079
119.0354	309.245026
120.053574	76.057793
120.059006	61.947815
121.004013	51.977291
121.0513	158.040329
130.037903	58.992195
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135.060654	48.245869
136.06131	2575.539795
136.070709	107.969505
136.97525	21.577858
147.065094	287.164459
147.070633	78.867172
148.061646	771.783875
151.013763	54.418308
157.045547	29.722898
157.050827	270.320679
157.059174	47.641464
162.078857	81.896667
171.023026	25.879704
174.077255	1753.314575
176.093109	35.941448
177.054047	37.302776
177.059708	60.153355
191.080139	130.170441
192.087143	368.061707
194.084351	951.71228
212.032181	33.94965
212.093689	130.473053
214.029221	235.921356
224.094727	1028.787231
238.042908	34.0746
238.049011	498.930084
258.055542	1260.828369
258.068726	49.874844
261.052856	26.450735
268.059601	874.512817
286.070282	559.427673
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288.065338	3763.602295
288.074097	99.570671
288.084564	16.444822
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306.076385	9677.495117
306.095001	75.905243
307.084442	69.257011
308.455048	14.749761
348.123535	62.477474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218946
PEPMASS=367.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GOSOGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
INCHI=InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2
INCHIAUX=QWEWGXUTRTXFRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218946
SCANS=7463
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42.034149	76.937225
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160.074722	150.84494
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162.081131	115.025871
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166.261139	17.041204
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175.1035	99.503883
176.10759	222.312027
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187.098602	65.481163
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203.09903	2049.047119
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232.156723	662.562988
243.126541	262.875427
244.12146	53.5354
246.141968	1481.386475
260.151031	96.729828
324.162567	199.583694
350.180573	153.846069
367.205658	18189.621094
367.226013	242.899933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218947
PEPMASS=545.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8365433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1
INCHI=InChI=1S/C31H48N2O6/c1-34-26-20-24(21-27(35-2)30(26)38-5)12-7-9-14-32-16-11-17-33(19-18-32)15-10-8-13-25-22-28(36-3)31(39-6)29(23-25)37-4/h20-23H,7-19H2,1-6H3
INCHIAUX=NFASVSOLOYQBEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218947
SCANS=7464
31.741804	167.0
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543.345947	604.201599
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545.358521	18266.300781
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549.219666	59.0
871.641785	119.0
873.288879	120.130341
949.239563	62.0
956.847046	70.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218948
PEPMASS=292.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZOLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2nccs2)cc1
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INCHIAUX=KYBJXENQEZJILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218948
SCANS=7465
42.034061	95.059174
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52.031353	84.000458
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65.03791	1077.78772
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103.053284	238.132202
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120.057281	31.288954
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120.959007	35.924755
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121.05204	222.096085
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121.077873	2339.946045
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121.561806	23.354877
121.612534	10.276484
121.633354	14.797975
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121.689987	13.768027
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121.931389	21.134651
121.979355	31.821325
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122.051094	25.780022
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123.011116	14.913048
127.032692	195.073273
128.040802	75.756256
247.088486	36.482712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218949
PEPMASS=357.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hycanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1
INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218949
SCANS=7466
42.033134	168.105453
44.04924	6402.271484
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56.051346	87.919655
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266.063843	1596.607544
267.060486	114.866463
268.058563	46.48233
284.073822	1916.643188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218950
PEPMASS=383.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218950
SCANS=7467
54.032795	124.488876
80.049614	98.711105
81.058342	220.955551
82.064507	746.877441
94.051651	420.977692
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108.061478	20.011103
108.068008	150.944351
109.063805	220.377808
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121.075562	195.666702
122.071465	644.638245
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133.077209	157.177734
134.07074	364.328827
135.091446	260.522095
136.086014	334.655548
148.086395	446.266632
149.107635	115.388863
151.112793	30.144468
162.102829	334.166595
176.117966	298.533295
190.134384	211.755524
204.151321	523.144165
355.179474	1349.679199
383.208588	1016.557312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218951
PEPMASS=432.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEB3ETQ3ZE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2
INCHI=InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2
INCHIAUX=KICURYBWZNZMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218951
SCANS=7468
58.027512	69.003418
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323.17514	678.697327
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364.165222	1676.912354
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404.235413	533.214294
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415.221954	32.634556
432.228363	8019.035645
432.253906	61.537685
432.279907	19.93363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218952
PEPMASS=370.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thioflosulide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1
INCHI=InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
INCHIAUX=HDUWKQUHMUSICC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218952
SCANS=7469
59.048901	48.295013
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97.06411	35.821064
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107.048332	50.823666
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198.06781	19.124102
229.03418	180.510925
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242.04686	53.404533
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271.046021	1651.719604
272.053894	245.106094
290.040833	73.746445
290.047913	80.924591
291.053955	194.356644
370.037506	548.237366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218953
PEPMASS=352.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UC 82 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1
INCHI=InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)
INCHIAUX=ORTIQSICVORWBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218953
SCANS=7470
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132.968521	96.0
134.856903	63.0
135.011978	92.0
139.975006	108.0
140.896317	58.0
140.974625	92.0
140.982178	28462.0
140.989319	427.0
140.99649	190.0
141.584503	70.0
141.835617	42.0
141.925415	85.0
142.978607	673.562073
144.025009	123.0
145.000107	95.197693
145.004654	338.802307
147.001373	89.0
149.999496	363.0
150.03511	103.0
151.00856	3831.821289
153.004639	132.0
155.000275	1302.807495
156.995514	83.0
157.981064	118.0
158.966614	1590.0
160.963303	126.0
160.982437	408.0
167.96904	85.0
185.96286	68.0
185.977524	7963.212891
185.988556	113.0
187.974289	941.745117
188.050507	54.0
217.029343	94.0
248.02211	131.0
250.0103	558.5
252.002945	63.0
280.972076	58.0
283.997253	1059.224854
284.99408	203.0
316.08255	67.0
1130.11792	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218955
PEPMASS=406.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifekalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
INCHI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
INCHIAUX=OEBPANQZQGQPHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218955
SCANS=7472
41.038509	193.412476
42.033447	1251.495239
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45.033073	1440.366089
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58.06461	5462.474121
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68.012947	91.525146
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71.072266	749.138794
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74.059067	706.966064
77.037857	280.963715
78.046158	7763.157715
81.032295	66.0
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82.065758	243.609787
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83.059891	2828.358887
84.044907	556.564697
84.080414	1179.790771
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89.039986	164.066223
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90.045761	1073.646118
95.061508	146.547409
96.043175	749.21167
97.075516	419.525818
98.058975	137.871399
100.075218	874.135498
102.048523	37.774666
102.090797	24044.628906
102.103416	196.973892
102.203033	76.100578
102.763367	52.661995
103.054657	116.712288
103.087723	351.817566
104.062408	123.764488
105.069237	180.134933
106.04097	11600.15918
106.076637	262.507294
106.128944	32.374279
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115.054207	499.486938
116.057175	145.554886
116.063377	198.034561
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118.077202	3320.234131
119.048828	274.707855
119.086266	173.215164
125.071182	1450.655884
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133.065186	468.612
133.086273	105.863144
136.038971	11529.02832
136.052551	252.467102
141.066193	259.658173
145.077515	235.973892
146.095566	82.112671
147.068649	622.987915
154.07077	103.223419
161.120377	301.175049
164.071075	1354.060425
174.128723	155.802689
182.092072	4517.65625
190.109558	115.412476
205.094681	102.124763
205.145798	2577.87085
207.112427	2279.630615
223.106598	128.448746
225.122391	127.213242
225.12735	184.490784
233.125961	75.436661
234.13324	314.600922
235.107681	389.452576
237.124603	265.201263
249.124573	365.72464
250.154358	1035.46521
251.138992	102443.039062
251.158203	1787.418945
251.599197	127.464684
251.609085	160.702118
251.62558	16.462765
251.88974	23.400383
251.989456	19.81286
252.0009	14.949712
252.405807	26.863148
252.430939	42.31382
252.475861	17.599617
252.580688	24.762571
252.64772	85.849136
252.691559	47.338005
252.835953	42.12476
254.527435	11.175048
318.14267	112.810944
406.208618	2677.231934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218956
PEPMASS=309.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambucaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
INCHIAUX=ZLMQPGUWYWFPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218956
SCANS=7473
44.049465	705.0
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192.101913	2019.916626
192.109497	226.645859
192.121399	79.0
193.539032	11.0
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248.103745	11.0
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300.690735	11.0
309.217621	62.0
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396.180145	11.0
403.541718	11.0
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456.111145	11.0
465.998901	11.0
480.581604	11.0
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681.830261	11.0
738.079773	11.0
837.443481	11.0
871.952454	11.0
1014.933289	11.0
1067.883667	11.0
1124.222778	11.0
1189.516724	11.0
1196.503906	11.0
1257.388672	11.0
1258.146118	11.0
1262.405884	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218957
PEPMASS=482.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218957
SCANS=7474
41.037674	75.625862
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55.041626	72.101028
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100.022118	95.203613
109.039017	254.029526
115.034248	32.202423
123.05484	196.36879
136.050552	1297.938721
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216.043335	155.194611
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230.055145	106.212173
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241.063141	44.321018
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245.082062	2924.284668
258.090179	5558.995605
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259.102295	59.363071
262.057617	19.099386
282.137421	46.630527
286.121277	23565.3125
286.141357	83.659653
286.145691	12.850593
287.136475	51.867207
287.835693	29.394896
318.080444	35.207882
318.092224	114.558792
318.095917	73.380867
482.159821	11.13861
482.163086	389.392242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218958
PEPMASS=409.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s18327 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1
INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2
INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218958
SCANS=7475
38.015476	47.862663
38.131165	19.368835
39.023483	29.079693
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58.06469	1067.5
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110.095078	364.140503
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138.033707	38.115429
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190.066147	249.097824
190.096909	141.168777
190.131119	19.810612
190.143448	24.010284
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191.202988	18.091377
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204.079269	30.223072
204.081894	106.161827
218.098022	36.350544
221.108002	50.91457
222.113068	49.758183
247.123825	1870.953613
248.130783	69.065445
407.190216	43.459881
409.204071	4614.010254
409.224487	79.872696
409.230377	43.157005
1031.492065	22.015707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218959
PEPMASS=431.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s18327 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1
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INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218959
SCANS=7476
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1189.061768	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218961
PEPMASS=377.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl dirazepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
INCHIAUX=XFVPZJMXRNBHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218961
SCANS=7478
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83.048103	48.893703
111.000023	73.267395
113.019386	81.21283
125.015594	178.060501
133.052582	186.080612
138.008591	562.874451
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140.025223	930.351135
142.022049	139.487656
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163.005127	260.817841
165.003006	67.611313
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166.005432	844.349609
168.005936	118.582771
168.021225	185.663696
199.034225	53.622063
214.041901	59.877254
214.051636	62.454304
225.032791	98.239311
227.04863	393.505798
235.085999	150.687759
241.047287	91.364197
242.058929	227.915741
243.036148	48.030426
252.041809	43.865032
253.029434	63.288479
260.002075	118.922531
262.019989	247.660934
264.014404	49.984192
268.037506	62.102547
270.052124	293.476105
275.013641	7838.032715
275.036224	65.174904
276.733795	33.522072
277.010101	2690.034912
277.021301	128.682327
277.029968	213.351791
303.006744	1907.651855
305.006348	669.935608
305.024261	2418.259277
306.034821	111.65036
307.020844	679.246338
331.00412	81.124367
377.042877	474.964539
379.043732	183.010773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218962
PEPMASS=516.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218962
SCANS=7479
93.068672	162.941528
109.101578	185.703445
391.051453	1948.302124
393.044373	537.697815
417.029358	679.595154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218963
PEPMASS=494.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218963
SCANS=7480
55.054111	898.891968
77.038109	804.061646
83.085022	1139.43335
91.05323	440.605469
93.067772	91.920647
100.112091	477.759735
103.053329	4040.924072
105.069557	1656.304077
107.049629	831.276978
110.998993	652.604736
113.014664	301.362244
119.04866	2289.187256
119.070892	104.559143
120.078659	206.114594
121.028114	95.680382
121.064819	646.505554
125.986359	472.432739
128.002686	97.398964
129.01181	186.235092
131.059311	1387.496948
133.026474	75.119766
134.035416	710.897034
134.096436	613.180664
138.022675	248.156479
138.994934	107.0
139.032639	106.281418
140.001022	79.359291
141.011734	292.236572
163.05983	116.038933
167.016281	1454.641968
167.998291	191.358826
169.004761	37462.019531
169.016937	51.960323
169.637497	55.479794
170.126022	12.279941
171.001816	4884.253418
194.071136	88.440857
198.031158	1368.243408
210.105087	234.718582
217.034622	76.916954
232.987625	105.318878
245.07251	395.3078
245.998383	321.83316
259.052887	1946.986206
271.053497	80.241745
288.077881	2992.826416
289.413361	22.080828
304.073364	8451.942383
306.070038	1241.830322
352.042816	361.05246
369.066956	4852.067871
395.044739	594.790527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218964
PEPMASS=540.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-53228 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2
INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)
INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218964
SCANS=7481
41.038548	557.399902
43.018528	246.056534
43.054905	191.681152
55.01754	228.538803
55.054169	590.840515
58.028465	338.247437
67.053902	716.488159
69.032784	381.851044
69.069374	661.070007
71.048744	4172.45752
77.037827	456.218842
79.053902	642.792236
81.070236	123.400055
83.050133	291.221375
85.027168	220.833115
91.053917	854.712402
93.069565	426.425201
95.048737	898.456726
95.085114	150.40596
105.070076	556.575562
107.048698	3619.216064
107.086311	341.551453
111.043427	211.930801
113.058662	753.854919
113.094414	122.057365
117.070107	520.725708
119.048912	1194.831421
119.08535	401.419312
121.064018	1378.604492
123.008774	131.07283
123.04377	999.60614
123.080315	161.580048
125.060059	130.09549
126.090813	1192.168823
129.069275	207.880707
131.084549	299.264374
133.028091	853.594543
133.062637	316.64859
134.070755	139.421509
135.04361	2945.078613
135.079361	824.216309
137.059753	1028.309692
142.075775	177.019974
145.064301	375.727173
147.044144	170.947617
147.079987	1612.98645
149.023224	297.034576
149.059723	1238.771851
149.095718	417.384094
151.038971	2693.724854
151.055771	123.416512
151.074966	1450.626831
159.082657	265.050354
161.019836	141.682083
161.059479	640.985779
163.039108	3415.656006
163.075287	7702.8125
165.054596	1715.374268
165.090668	1498.562378
171.079361	163.944244
173.095657	325.623016
174.067795	123.409836
175.040375	331.291931
175.074951	821.015259
175.111725	187.753159
176.073395	148.731247
177.055069	269.873291
177.090759	11620.614258
179.106491	1097.277466
185.096771	127.343399
187.112885	295.098389
189.054382	298.585876
189.090546	416.098602
189.127319	139.253357
191.069153	1060.184204
191.105469	1305.1698
193.122437	2700.397217
194.079697	176.182693
199.112915	193.072998
201.088821	377.311859
203.071457	515.909241
203.106384	4510.353516
205.085861	14330.3125
205.110062	240.209137
205.122345	67759.539062
205.139404	559.724792
207.102097	397.564056
207.139175	269.26001
215.106476	379.663239
217.085526	403.883179
217.122437	949.216187
218.117538	351.540924
219.103043	140.201721
219.139984	693.615601
220.098816	139.197922
221.114502	152.460785
221.156342	118.7509
225.124359	120.401405
226.099655	135.453705
227.106613	309.615112
228.113068	116.762787
229.124329	371.431122
231.138046	175.585815
234.112274	325.531647
236.124313	255.381653
236.130814	326.943329
241.12027	353.66568
243.101807	249.688538
243.139252	859.298889
243.145477	117.981819
244.138794	151.82753
245.117447	2311.071045
245.156631	275.035309
247.13501	338.225952
248.136841	164.518173
257.154358	458.909882
259.13443	690.725525
259.169434	1029.073486
261.113007	201.513062
262.119049	163.530197
263.12851	543.41095
269.153229	1697.741821
275.132233	127.621933
276.159698	329.549835
277.143921	476.887909
283.131592	146.980423
285.147797	976.67804
287.164124	13337.453125
287.185944	120.234383
301.141449	227.847977
303.161621	861.121765
305.174286	6786.584961
305.194855	116.619156
318.207153	287.834717
357.17099	118.303566
409.202087	1794.322876
421.199921	156.475861
437.199219	307.691254
449.195038	964.502502
455.192413	143.360245
455.210144	411.735352
463.248016	460.895569
467.207306	855.302185
473.23349	650.145264
480.237366	119.159958
481.261475	136.197998
491.243347	4789.576172
505.277405	116.919426
509.253998	9860.178711
522.286621	1806.378296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218965
PEPMASS=562.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-53228 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2c(CC3CC3)c(OC)c(C(=O)NC)cc2)ccc2c1OC(CCC(=O)O)CC2
INCHI=InChI=1S/C31H41NO7/c1-4-6-23-26(14-10-21-9-11-22(39-29(21)23)12-16-28(33)34)37-17-5-18-38-27-15-13-24(31(35)32-2)30(36-3)25(27)19-20-7-8-20/h10,13-15,20,22H,4-9,11-12,16-19H2,1-3H3,(H,32,35)(H,33,34)
INCHIAUX=YWYUQSGYKDEAMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218965
SCANS=7482
99.043083	126.0
136.253952	11.0
162.656235	11.0
219.453979	11.0
298.146942	11.0
302.807861	11.0
459.296539	61.0
462.226196	92.0
562.277893	3080.630371
562.296997	133.0
562.408691	26.0
562.513	41.0
562.609863	11.0
563.29541	281.0
563.325378	26.0
564.168152	28.0
566.546997	41.0
653.151733	11.0
965.963318	11.0
1278.393677	11.0
1292.493652	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218966
PEPMASS=348.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OP(=O)(O)COC(CF)Cn1cnc2c(N)ncnc21
INCHI=InChI=1S/C12H19FN5O4P/c1-8(2)22-23(19,20)7-21-9(3-13)4-18-6-17-10-11(14)15-5-16-12(10)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)(H2,14,15,16)
INCHIAUX=GRUWQKXNUUYPKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218966
SCANS=7483
32.680916	24.039164
56.048977	74.211189
57.032539	83.62812
57.044575	40.721573
59.029751	133.580994
64.977882	148.878784
68.048378	32.555229
79.019394	55.317356
82.99028	19.715719
93.046165	29.530193
94.98938	346.425232
102.99276	33.816883
109.004669	43.467747
112.998062	45.385029
117.048744	15.707344
119.035255	145.134262
120.057259	59.523003
121.051399	37.874054
130.038666	68.505508
132.056961	51.919823
135.055054	45.089321
136.061752	1037.698486
137.056854	62.865639
147.06633	175.335236
148.061478	420.863373
149.06073	43.941452
151.013718	69.286057
157.050797	177.697189
162.079865	42.052856
167.069382	35.271782
174.076401	838.564514
174.089752	41.101566
176.093658	52.119904
177.05632	42.577641
185.081589	19.840839
191.082397	86.963516
192.082794	38.041855
192.087311	218.638138
194.083389	467.280029
210.078766	36.419041
212.032532	53.576248
212.093857	53.559357
214.028427	65.420349
224.094299	515.164246
225.090256	18.713261
238.050842	211.086639
258.055237	587.411438
259.062134	38.269516
263.633331	14.934126
268.057617	501.455688
268.063324	47.225395
286.071259	312.350739
288.065277	1707.71814
288.076019	22.564411
306.07663	4424.899902
306.088562	64.277122
306.093994	29.004696
306.101196	30.653954
307.065796	50.35371
307.083405	39.776634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218967
PEPMASS=367.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GOSOGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CC(N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1
INCHI=InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2
INCHIAUX=QWEWGXUTRTXFRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218967
SCANS=7484
41.038162	498.295105
42.033691	188.14827
44.049011	263.952972
55.64761	100.443855
56.049458	443.501434
68.048874	34270.894531
68.058403	436.249054
68.16465	21.53311
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146.071655	2135.653564
147.065292	194.599335
148.086365	8695.375
149.082367	525.540894
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150.10289	2170.217285
160.075302	178.602692
161.082047	3923.261719
161.093597	134.642029
163.06781	346.003845
165.113419	20609.667969
165.124222	137.576828
165.241623	24.147793
166.618149	23.038868
166.663193	40.533108
175.106079	173.136276
176.104416	109.902588
177.112793	1455.079224
189.114258	2158.623291
203.099854	3783.609131
203.125031	131.712097
203.130722	387.946259
204.122955	83.225525
205.144211	281.513916
206.140137	12318.269531
206.173187	59.754799
208.287659	25.175144
209.967026	23.961132
215.125473	111.972649
232.155731	1168.421265
243.125443	595.670227
246.141495	2728.712158
260.146484	95.291748
349.193909	136.272552
350.176483	223.058548
367.11676	10.392994
367.206055	29627.539062
367.228668	273.717499
367.416565	40.003838
368.228241	283.999481
368.53653	35.968811
368.659576	25.428022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218968
PEPMASS=545.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8365433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)cc(CCCCN2CCCN(CCCCc3cc(OC)c(OC)c(OC)c3)CC2)c1
INCHI=InChI=1S/C31H48N2O6/c1-34-26-20-24(21-27(35-2)30(26)38-5)12-7-9-14-32-16-11-17-33(19-18-32)15-10-8-13-25-22-28(36-3)31(39-6)29(23-25)37-4/h20-23H,7-19H2,1-6H3
INCHIAUX=NFASVSOLOYQBEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218968
SCANS=7485
23.53759	130.0
35.853951	110.0
42.032745	324.0
44.04929	427.0
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70.06501	918.416748
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96.080444	491.0
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97.953415	101.0
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100.110687	232.0
110.097069	95.0
111.092209	238.0
112.090195	130.0
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113.106087	227.0
114.128036	88.0
116.031921	77.0
117.071159	304.0
120.060699	139.0
121.061241	86.29673
121.065804	180.703262
121.076477	89.0
122.094872	155.0
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161.095078	476.0
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164.083298	326.0
165.052689	97.0
166.061737	726.0
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175.074081	401.0
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177.090012	721.0
178.122726	134.0
179.069351	80.0
180.071167	86.0
180.079605	92.0
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190.100113	182.0
190.113098	81.0
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192.114395	5647.104492
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193.123535	573.0
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203.104599	95.0
206.130829	97.0
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220.106155	110.0
221.119781	826.109253
223.133194	6716.45459
223.143784	341.050507
235.134308	191.0
236.128723	203.0
249.151596	83.0
250.146698	99.0
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266.176849	2129.0
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278.177673	379.0
280.190918	5480.204102
290.173981	144.0
292.190643	456.796295
294.204468	350.0
294.217163	80.0
320.206512	87.0
320.214966	139.0
321.217957	532.0
323.236938	222.0
335.234161	396.0
337.158661	111.0
375.268555	90.0
447.215912	148.0
516.314026	100.0
517.328491	936.994446
530.329651	117.0
535.885193	87.0
543.342651	869.950806
545.282715	156.0
545.337341	371.0
545.359741	31075.388672
545.386902	76.0
546.391113	250.0
546.411072	93.0
547.161011	84.0
548.384155	115.0
838.866333	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218969
PEPMASS=309.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambucaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(18)8-9-15(16)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
INCHIAUX=ZLMQPGUWYWFPEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218969
SCANS=7486
41.037907	269.428925
44.048882	4556.512695
54.033867	197.604767
55.054478	206.137192
57.069492	512.14856
68.012634	105.64975
70.063705	289.405792
72.080269	8762.401367
72.087578	167.130341
80.049042	10246.768555
80.059822	93.639763
85.087151	168.839172
91.053299	129.425812
94.064651	113.000137
94.070396	88.145676
100.111702	28901.427734
100.122955	292.17099
100.784439	29.71981
106.064247	800.396423
107.035698	28.506083
108.043518	4236.421387
109.051888	237.164337
122.05909	1952.315063
128.061508	117.041298
134.059814	1047.297363
136.03923	40271.636719
136.052536	351.298401
136.076492	55.387539
136.112305	106.603386
136.697998	28.123487
136.739365	10.869097
136.782227	25.121538
136.870667	34.207085
137.750397	13.956551
138.054184	112.311867
146.096863	113.851875
150.054688	404.671326
150.089554	119.683144
162.056366	142.101624
164.107391	583.972107
174.091858	640.811768
180.065002	902.848938
192.101913	8592.180664
236.130356	379.495941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218970
PEPMASS=292.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZOLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2nccs2)cc1
INCHI=InChI=1S/C15H21N3OS/c1-17(2)9-10-18(15-16-8-11-20-15)12-13-4-6-14(19-3)7-5-13/h4-8,11H,9-10,12H2,1-3H3
INCHIAUX=KYBJXENQEZJILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218970
SCANS=7487
37.79385	34.184689
42.033375	153.115875
51.022163	429.767914
52.025845	79.937294
53.037964	143.317154
55.017731	284.320557
58.063473	70.309593
65.037949	707.030701
67.053757	96.144913
70.063828	120.790649
71.071899	124.971199
72.080025	1336.21814
77.038071	12135.764648
77.046471	165.026459
77.64872	14.710472
78.054794	43.072987
78.997063	57.522511
79.016602	169.564362
81.033287	76.180984
91.053726	10442.629883
91.062401	152.254486
93.069565	747.70105
95.048561	434.028137
103.05291	290.363464
105.033791	144.794785
105.045532	78.500854
106.040886	2386.836182
106.052841	62.32011
113.016113	66.546494
121.002174	44.004002
121.017036	48.971554
121.026726	79.413864
121.036728	34.828861
121.051247	172.152298
121.064621	146791.1875
121.077736	2766.588623
121.191513	27.173845
121.213081	36.70425
121.230331	11.138692
121.375641	35.491413
121.382935	244.111084
121.389626	259.558258
121.643105	11.520943
121.701202	17.723263
121.709557	23.619698
121.724373	25.263351
121.739944	19.235823
121.753151	19.208107
121.805145	10.090587
121.820717	33.925743
121.874489	42.401016
121.904007	33.411968
121.91349	24.833941
121.973305	14.328222
122.017014	35.359077
122.030235	28.399584
122.106941	12.420459
122.134315	33.243286
122.186752	26.465698
122.248978	16.427301
122.295341	19.515318
122.389961	31.299314
122.403214	25.576052
122.636971	24.755846
124.150902	23.370541
127.036018	114.176208
182.092926	34.394802
247.087769	139.9189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218971
PEPMASS=370.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thioflosulide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(Sc2c(F)cc(F)cc2)cc2C(=O)CCc2c1
INCHI=InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
INCHIAUX=HDUWKQUHMUSICC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218971
SCANS=7488
38.962234	26.715948
43.016991	129.715683
93.066849	73.977135
97.064079	40.469479
99.044548	54.829979
123.08078	89.229729
229.035019	141.677094
238.068161	20.561308
242.040985	43.570858
270.038239	54.104183
271.045959	1178.845337
275.088989	20.028648
290.044281	66.469948
291.052429	188.728027
370.037231	476.257812
370.230438	23.941343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218972
PEPMASS=352.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UC 82 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(N=C(S)c2c(C)scc2)c1
INCHI=InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)
INCHIAUX=ORTIQSICVORWBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218972
SCANS=7489
37.00684	444.469086
39.022392	1828.926758
41.038071	2513.942627
53.037205	137.865372
55.0532	218.628662
58.997017	109.735069
65.037659	141.557007
67.053375	368.825195
69.032745	89.142235
69.069267	8498.0625
69.078285	123.76329
72.983162	377.418091
80.04911	619.538574
83.08651	134.845825
91.01799	414.57901
93.068764	105.086861
97.010338	14787.514648
97.022507	190.204147
98.99926	4597.028809
99.006287	276.910583
99.025871	1976.348267
100.996307	534.900146
108.001747	88.241043
122.004776	603.152344
122.988617	415.406097
124.02066	4153.100098
124.0308	231.920746
125.002396	125.209557
126.012886	286.530975
126.994301	2095.825684
128.002167	2629.348877
128.990784	263.699249
130.971695	272.022827
132.996872	173.08252
140.966354	42.766563
140.982239	24721.300781
141.001602	80.142235
141.923767	14.802388
142.00592	72.233437
142.979156	457.908813
145.004913	180.913132
150.001022	486.152039
151.008301	2643.526611
153.004593	63.178062
155.00061	790.021729
158.966675	1880.231689
159.928635	33.52552
160.98056	443.300751
185.977524	7291.602051
187.972931	751.715027
250.00946	385.408234
283.997162	1348.946167
285.994019	408.808929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218973
PEPMASS=406.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifekalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
INCHI=InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
INCHIAUX=OEBPANQZQGQPHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218973
SCANS=7490
42.032799	730.964905
44.04879	2485.343262
56.04866	1790.070923
56.999332	10.920585
58.06432	4448.694336
68.048714	836.958557
70.064247	12577.644531
78.045876	7381.725586
83.060051	2314.046875
84.087891	114.285255
88.075058	8989.224609
90.044479	740.739441
102.090973	24794.007812
102.100708	441.522156
102.600922	51.426292
106.040939	10856.863281
106.076607	154.266022
118.077759	3817.561279
125.07058	1133.116089
132.079102	77.202652
136.039169	11095.503906
141.065628	603.656799
147.06749	1096.982056
182.092239	4144.827148
205.146149	1838.846069
207.11351	2604.519531
250.447571	31.173439
251.140472	95508.851562
252.564346	56.949799
252.624222	42.826561
253.539139	43.141033
271.898376	10.794157
406.208496	1911.988403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218975
PEPMASS=357.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hycanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CO)cc1
INCHI=InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
INCHIAUX=MFZWMTSUNYWVBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218975
SCANS=7492
22.662088	10.308862
26.797129	48.812332
41.024036	51.726646
42.033276	96.18998
43.016998	11.543447
44.048962	5202.612305
44.052071	196.487045
44.611115	20.894606
70.063972	460.545288
72.08033	13939.453125
72.091347	133.445663
80.047539	41.4631
92.047256	49.502121
98.094917	142.549454
99.94117	31.689667
100.0812	75.995972
100.111649	45813.445312
100.118446	24.274033
100.123268	336.55661
100.194916	22.228865
100.401695	31.723696
100.407532	24.690344
100.643661	26.606253
100.712639	12.312234
100.728172	21.748117
100.844208	20.138041
100.864197	18.05574
100.915802	11.146798
101.108421	19.90082
102.190628	16.856939
105.032234	80.836121
105.069839	38.683327
109.009636	248.430161
117.056236	175.343597
118.065948	62.997181
122.005814	22.911898
137.005264	852.302246
171.028854	54.520866
193.091492	52.474052
194.09494	29.085032
203.073166	42.73254
208.030411	69.547997
211.044952	81.565392
212.050842	86.048996
225.037125	21.914757
226.042755	43.40321
226.068741	67.401634
236.053162	72.473396
237.054459	25.277122
242.063919	81.705925
243.04866	33.127541
249.059433	26.21451
252.047623	84.935097
252.060028	34.05883
253.052155	80.622299
253.057068	646.221069
254.063736	6057.655762
256.081696	40.937134
256.984222	13.268565
266.063904	2018.641235
266.082031	21.858213
268.05838	34.786526
284.0737	1457.258545
339.149963	66.270668
358.166718	57.350819
1060.290649	30.768618
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218976
PEPMASS=482.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218976
SCANS=7493
42.033516	454.94165
43.054871	70.670631
55.0406	125.840996
55.053852	229.129425
55.057453	69.55336
56.048992	266.925812
58.064907	285.840912
65.037704	201.06723
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70.064293	2015.523438
70.070053	118.8405
70.581917	20.368649
80.04892	119.006729
81.056931	342.445282
82.027359	162.499176
83.072578	136.000443
109.038795	336.368591
123.054886	160.407059
125.05883	30.007893
136.050018	1318.380005
136.064545	14.208178
141.049652	47.002129
148.055099	353.610474
160.068253	855.911438
162.083862	13.113701
177.03154	840.42395
177.049789	37.221008
183.039505	26.987289
192.04361	55.423706
196.040512	47.811535
196.048477	73.264664
201.028931	41.141613
203.046707	43.491867
209.049698	320.219788
209.056625	411.649078
215.051804	61.052982
216.041641	109.065933
217.04985	354.221466
223.549988	60.350632
229.062943	1742.782959
229.084488	27.429567
231.56192	10.027908
237.080643	4390.540039
238.508789	22.675909
238.545654	14.841866
242.01593	28.662231
243.06813	72.738518
243.106659	14.571536
244.076172	96.886292
245.060638	51.980141
245.083191	2657.197021
258.09024	5599.719238
258.102692	33.147587
258.111908	38.523579
259.892883	34.405643
286.10202	74.117508
286.121582	21904.375
286.140717	186.913498
286.316101	15.649804
287.577057	25.410494
288.787109	37.963501
318.092865	320.224518
482.156586	36.097462
482.16687	68.938835
483.165222	45.242069
484.161194	46.135284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218978
PEPMASS=409.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s18327 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(CCN2CCC(c3noc4c3ccc(F)c4)CC2)CCN1c1ccccc1
INCHI=InChI=1S/C23H25FN4O2/c24-18-6-7-20-21(16-18)30-25-22(20)17-8-10-26(11-9-17)12-13-27-14-15-28(23(27)29)19-4-2-1-3-5-19/h1-7,16-17H,8-15H2
INCHIAUX=ULCAXFRFGIKHRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218978
SCANS=7495
30.392754	15.047282
37.007931	22.820868
38.014107	34.560776
41.038452	200.269165
42.033318	1836.693848
42.039284	43.032631
43.053883	144.331741
43.060337	31.08931
44.048931	59.822346
53.036541	49.713932
54.033211	111.855408
54.676735	10.473482
55.040501	111.64695
55.052792	33.880306
56.049007	230.870941
58.064556	932.682861
58.071739	43.789196
67.053757	23.1714
68.04892	1418.579224
68.055862	66.934479
70.028221	84.354439
70.064384	13461.52832
70.072311	116.126862
71.061684	57.136486
77.038422	187.908096
79.053368	124.687843
80.047859	36.236649
81.070076	43.854408
82.040199	14.705643
82.064598	13.628198
82.069733	11.041385
83.02932	58.535549
83.060127	15.433823
83.072929	59.526062
86.060089	30.149412
91.054008	181.668762
92.05027	45.646103
93.055771	73.776802
94.064423	285.197021
95.075218	39.959988
96.0802	602.690308
96.096107	22.29343
97.0895	33.040302
98.095711	331.957001
98.099297	35.678299
104.049004	524.270874
105.069878	163.502777
106.06517	222.918274
107.062347	18.023132
108.080063	284.056213
110.096016	332.262024
111.023537	66.916634
117.057114	30.996832
117.070549	46.208954
118.064392	1291.838013
118.069557	53.896393
119.061089	34.161415
119.072495	54.195881
120.08046	1694.21106
126.035263	15.758966
130.064819	105.631996
132.065811	30.476316
133.047592	16.701134
133.078445	46.819489
138.033218	40.787704
144.080475	898.028625
144.08757	62.652008
145.074921	69.490105
146.060028	40.792255
148.075485	938.732544
148.09079	23.171522
148.095062	35.459221
150.034073	196.986694
161.10762	1072.902954
161.119263	70.88784
162.048218	37.406475
171.0616	26.537325
175.054703	28.726437
176.050751	30.623878
178.065842	169.73172
188.09285	25.233971
188.698593	15.607144
188.918182	10.341105
189.033508	21.847794
189.054611	13.719317
189.060669	29.397181
189.086533	41.896175
189.10257	33724.601562
189.113602	72.243637
189.119888	172.927704
189.499573	44.876823
189.509384	22.653917
189.885178	12.215618
189.941269	14.683351
190.053482	29.688274
190.061127	28.291422
190.066528	290.591553
190.090607	29.487295
190.27449	14.378885
190.358429	11.275659
190.371674	11.580023
190.383102	13.558684
190.756821	11.486648
191.104446	41.478962
204.081146	191.431564
218.097092	28.428244
221.108429	81.41935
232.148972	30.064648
247.124786	1546.926758
248.120682	21.668554
283.171021	21.791929
407.186554	25.007437
409.203979	4668.371582
409.235016	74.491257
410.236633	22.001118
410.276337	29.332846
411.200531	40.02013
1082.354248	15.156915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218979
PEPMASS=383.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218979
SCANS=7496
29.555834	28.263311
38.962605	24.647947
42.033333	49.66024
43.01643	37.31134
54.034981	70.321159
55.041286	119.058731
55.054398	110.4366
65.038773	33.152897
67.053696	110.035896
68.049706	94.550133
70.064659	86.559135
71.051804	18.912796
78.033302	38.286629
79.054276	27.306684
80.048782	166.211487
80.055107	40.185661
81.069893	53.947437
82.064331	787.336792
83.064049	39.424568
84.079849	183.38562
84.083687	28.194998
93.044685	81.224312
93.068039	34.969627
94.05146	387.769684
94.063721	171.579727
95.05999	770.567383
95.07431	59.492046
95.085854	65.787041
96.055389	18.691938
96.079895	105.873352
104.047562	11.836931
107.060524	32.073372
107.070671	41.200718
108.067795	156.227707
108.080765	40.786957
109.062515	186.651443
109.074959	285.702362
109.087662	33.962959
110.07032	229.238235
110.096489	230.005997
112.11171	485.36908
119.05854	39.628902
121.075439	515.046265
122.0709	907.353943
122.087532	24.229382
132.068115	39.270248
134.067123	35.115864
134.071198	577.804382
134.093781	17.142397
135.091385	153.53331
136.087372	413.256775
147.079163	54.566975
147.092163	75.556114
148.086227	657.823669
148.111801	13.778238
149.108414	17.583622
151.023148	31.796482
155.104752	21.006695
159.090469	35.179195
161.119568	16.91643
161.804047	24.248093
162.102249	306.07959
162.110641	50.356064
163.12326	45.346016
164.118713	30.511978
174.103088	34.959255
176.117722	724.827698
190.135269	166.611328
204.149994	486.18045
205.158905	222.981583
218.163269	24.80368
220.148102	22.37336
238.114899	16.95639
245.109818	11.016107
261.125366	150.827713
339.140472	27.965406
339.181274	32.408302
354.162659	33.167473
355.176727	2010.082642
355.188416	34.650272
355.203369	35.492741
356.176666	143.006363
383.208801	984.487183
383.293213	20.277243
384.20575	143.949463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218980
PEPMASS=432.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEB3ETQ3ZE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2
INCHI=InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2
INCHIAUX=KICURYBWZNZMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218980
SCANS=7497
30.751181	11.0
32.589466	11.0
38.018623	135.0
43.857525	11.0
45.144112	11.0
45.160999	11.0
50.811779	11.0
51.612041	11.0
62.663948	11.0
64.815613	11.0
65.038353	340.0
69.068573	105.0
75.097214	11.0
78.633102	11.0
80.736092	11.0
90.755295	11.0
92.049316	1179.0
93.056534	3829.0
93.068077	19.0
93.345566	23.0
93.757248	53.0
94.300957	50.0
94.336037	14.0
94.39402	12.0
98.095894	200.0
98.202286	26.0
99.143051	14.0
113.385941	11.0
118.064087	118.0
121.074745	129.0
132.080765	72.0
143.230728	11.0
144.006195	11.0
145.063599	78.0
157.064758	96.0
159.084518	83.0
160.822586	11.0
167.121307	11.0
182.874557	11.0
186.090866	191.0
200.105194	94.0
214.728821	12.0
215.548935	20.0
250.119583	68.0
265.677368	21.0
269.325043	11.0
271.14267	80.0
279.146454	193.0
295.185089	55.0
302.704346	11.0
307.808258	11.0
311.179199	62.0
311.190277	96.0
323.178436	57.0
325.166382	82.0
358.608185	11.0
364.170563	115.0
391.194305	74.0
398.365387	11.0
404.236328	70.0
432.227783	387.94986
443.897369	11.0
445.301514	11.0
475.204926	11.0
489.095886	11.0
493.761353	11.0
496.277313	11.0
497.257477	11.0
503.891815	11.0
560.882507	20.0
566.84967	11.0
592.562439	11.0
606.43689	11.0
625.662476	11.0
631.221863	11.0
662.036011	11.0
843.663147	11.0
882.250305	11.0
920.213196	11.0
941.71991	11.0
954.875183	11.0
1141.667725	11.0
1144.312012	11.0
1150.845581	11.0
1164.933228	11.0
1241.854126	12.0
1275.374268	11.0
1277.596436	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218981
PEPMASS=454.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEB3ETQ3ZE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1c(OCc2ccccn2)ccc2c1CN1C(=O)CN(C3CCCC3)C(=O)C1C2
INCHI=InChI=1S/C26H29N3O3/c1-2-7-21-22-15-29-23(26(31)28(16-25(29)30)20-9-3-4-10-20)14-18(22)11-12-24(21)32-17-19-8-5-6-13-27-19/h2,5-6,8,11-13,20,23H,1,3-4,7,9-10,14-17H2
INCHIAUX=KICURYBWZNZMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218981
SCANS=7498
43.017677	41.454922
77.039604	24.88558
79.02076	16.067947
83.084991	13.552113
111.078964	17.588314
113.059967	17.715252
121.100777	17.622347
123.039764	13.253575
123.081581	20.768265
135.079514	15.759633
137.059174	17.338104
139.0746	24.809444
149.021713	57.2924
149.024948	19.935913
155.070084	30.202875
162.998932	12.053602
165.049545	20.830868
174.103195	10.640619
191.068253	16.221941
193.04953	24.177858
209.078888	18.737032
209.111282	18.226995
221.116287	10.320968
233.11557	10.64909
267.120605	24.602573
337.122559	10.137192
383.161102	11.523834
395.197723	15.697305
454.210663	35.880501
454.21933	18.582407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218982
PEPMASS=377.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethyl dirazepate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1N=C(c2ccccc2Cl)c2c(ccc(Cl)c2)NC1=O
INCHI=InChI=1S/C18H14Cl2N2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
INCHIAUX=XFVPZJMXRNBHLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218982
SCANS=7499
77.038231	94.034943
103.039215	43.034733
110.999657	147.929337
113.015244	46.463051
125.014832	108.198921
130.052994	64.573669
133.053146	63.073841
138.009979	808.667175
140.025726	1392.878052
142.02243	192.640762
163.004944	696.704529
165.021149	90.110695
166.004929	1204.699585
168.002213	171.187271
168.022736	134.869766
205.078583	206.839905
214.042328	91.426926
225.030182	62.542477
227.049622	657.518494
235.088547	59.580402
239.035889	53.851887
241.055237	105.258888
242.038239	159.071213
251.025558	14.193921
253.029938	74.883675
260.007477	40.56879
261.008057	54.33197
261.015137	89.58252
262.019867	723.87677
263.005402	43.401466
268.041992	88.165497
269.047607	238.551376
275.013672	10096.389648
275.034027	53.965496
277.011108	3536.69458
277.029907	556.405945
277.990631	14.040379
279.024963	222.5457
289.995758	74.64843
303.00827	2363.979004
305.006256	874.968445
305.024078	2567.860352
307.032776	114.580521
331.006104	133.947525
350.047638	11.188784
377.045074	486.971436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218984
PEPMASS=516.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218984
SCANS=7501
69.06839	73.969406
81.069054	170.661224
97.062523	58.953548
123.08078	80.29232
193.124237	103.692276
391.047913	1579.494751
393.0448	285.865448
417.027802	627.464966
419.026184	82.230682
553.497498	10.569227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218985
PEPMASS=494.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glyburide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
INCHIAUX=ZNNLBTZKUZBEKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218985
SCANS=7502
55.053844	828.0
77.038017	1537.0
78.047852	135.0
79.006798	99.0
79.052879	70.0
83.049934	80.0
83.084579	1384.0
89.96402	86.0
91.053444	837.0
93.069595	117.0
94.063179	105.0
95.048256	66.0
100.112717	892.0
102.046196	95.0
103.053078	4243.0
103.059357	93.0
103.373703	74.0
104.061615	443.274139
105.069672	1918.0
107.048546	1485.193359
110.999481	758.0
111.02684	94.0
112.994934	78.0
113.014778	276.0
115.05442	87.0
118.066353	293.0
119.048531	1719.0
120.081345	155.0
121.066025	348.0
121.086838	130.0
123.855644	96.0
125.01548	98.0
125.986725	236.0
131.059509	1191.0
133.028305	89.0
134.037338	547.418152
134.059219	135.0
134.095596	178.0
135.101425	117.0
138.021561	660.0
139.005112	375.0
139.019699	94.0
141.011963	228.0
149.00769	89.0
149.057541	140.0
150.056335	123.0
154.980988	132.0
154.9888	82.0
156.985703	150.0
163.388184	93.0
166.032761	93.0
167.016983	1463.949219
167.027924	99.0
167.080704	111.0
167.995529	115.0
168.763855	98.0
168.967957	115.0
169.004715	42763.0
169.708084	71.0
169.99234	117.0
170.017471	202.297806
170.022171	85.702187
170.209473	78.0
171.002914	5472.679688
177.086639	111.0
178.072418	68.0
184.042465	108.0
185.047394	107.0
186.050781	87.0
198.032028	802.0
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395.04361	615.787048
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398.052002	82.0
431.274994	101.0
508.992065	67.0
549.978088	104.0
1263.723267	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218986
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016218986
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337.084534	53.380638
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218988
PEPMASS=330.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72734-63-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QQNHGKXYJUREIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218988
SCANS=7505
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136.085022	87.37252
136.090073	52.4226
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177.126266	61.750671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218989
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162925 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MVBXRQPGDFOAQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218989
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016218990
PEPMASS=544.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK461364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZHJGWYRLJUCMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218990
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544.201233	73.427048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218991
PEPMASS=366.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=periciazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218991
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366.180206	84.97625
366.193909	15.998679
366.201202	43.170174
367.150604	43.38644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218992
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218992
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97.065231	254.584671
98.990829	73.391609
99.027	382.580017
99.081001	571.004333
101.005432	63.178455
103.054329	502.574127
104.048912	31.237276
104.106941	26789.992188
104.119141	184.128357
104.124069	79.491676
104.187752	16.234491
104.204918	44.15229
104.593643	13.874211
104.694069	11.545336
105.071251	62.501015
105.077606	33.045334
105.104851	241.792114
105.193848	24.179605
109.010872	246.743515
110.99028	45.653511
111.026077	1131.993774
111.035538	29.823593
111.079376	166.889633
113.0056	2442.330811
113.017334	64.886749
115.001602	52.496933
115.054878	313.758789
117.069366	330.58316
121.053123	57.122826
121.064781	2105.143555
123.027382	457.153961
125.005096	1820.864258
126.01297	37.068562
127.020889	74.14901
128.061829	420.954681
130.092606	69.127411
131.08075	49.862522
135.026123	1293.615967
136.023514	49.227875
137.005112	204.154709
139.075531	1187.87854
141.000168	2102.56958
143.016006	1314.070435
143.085663	584.859436
145.101135	126.065201
146.109528	48.990036
149.041702	317.67865
149.057632	17.934483
171.08252	33.520981
175.058136	131.184631
177.037506	50.263374
177.073151	6503.460938
177.082489	23.080948
177.088409	113.443359
179.069595	56.411968
187.057785	76.405037
189.072739	58.270824
189.091782	184.933685
195.084442	429.902802
205.068573	253.376434
223.078674	1005.731567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218993
PEPMASS=332.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=633317-53-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
INCHI=InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2
INCHIAUX=OGYZYOKAXYFLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218993
SCANS=7510
38.014439	89.191109
39.023335	282.986969
41.038803	596.351807
54.034649	213.647141
55.056293	51.75539
56.049927	191.422699
65.038795	209.868149
66.033844	348.288696
67.054451	79.725487
68.023117	28.585691
68.049576	1309.962769
71.029274	100.151176
77.039009	219.942642
78.033638	37.09425
80.049698	313.256134
81.04509	206.185425
82.040947	244.056793
82.052528	229.444946
84.036835	46.239475
86.041077	94.899521
91.05336	104.480225
92.049873	150.610718
93.045105	161.892944
98.039871	90.086418
101.039169	547.183167
107.058823	70.440514
110.072014	812.674316
115.053703	635.936279
119.047707	68.182793
119.059219	54.344227
122.071175	507.93924
123.079285	1543.35791
123.091988	18.117987
125.01519	1940.859985
127.011589	62.912704
127.054138	112.172874
128.048492	76.989433
129.04509	139.959534
129.056396	44.434822
134.07225	268.207642
136.05481	103.8526
136.086823	854.814331
137.017334	108.825027
138.011749	55.831425
139.012329	98.000694
141.058548	110.718178
141.070755	472.30014
142.053299	113.185829
142.077515	1343.881592
147.079453	84.96653
148.086716	265.859772
149.014999	369.416809
151.015198	169.470901
151.020248	109.473465
152.061966	57.472977
153.057281	161.47789
155.060593	292.607574
155.085068	92.347435
160.087341	474.469757
162.011017	95.475479
162.0224	131.837173
164.025269	301.482056
165.021957	793.566895
165.034409	72.328369
165.067474	96.944168
168.070282	335.718872
168.080307	144.708679
174.103333	458.025085
175.030792	80.496605
177.024246	129.752151
177.047745	500.482178
180.093384	2527.649902
183.037445	106.672363
183.091278	236.709824
190.056412	97.202118
197.095169	349.361511
204.032318	65.499397
206.095581	63.084858
210.101746	40.772293
219.068359	224.59523
232.064377	1431.450928
236.11821	515.133057
244.064621	320.365662
245.073502	327.372253
246.08078	108.629356
250.131378	328.871368
257.071167	593.671631
270.078705	304.159698
276.148865	190.998856
284.090881	104.327553
286.086609	26.898376
286.110718	20569.074219
286.131073	82.818855
286.157715	28.312038
288.133179	116.98143
296.156555	97.025459
298.165741	46.392994
332.13208	3740.341553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218994
PEPMASS=318.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL541360 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C12H7ClF3N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
INCHIAUX=FADYEGZICLBRGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218994
SCANS=7511
75.023521	65.068054
96.006157	51.317032
110.999809	605.019226
120.005363	65.350281
122.018959	77.114136
137.002411	285.839233
138.014511	209.332947
139.005615	246.814331
145.021362	138.940308
153.021439	70.626808
165.02623	75.911438
183.016678	69.06868
202.019089	69.297729
223.007431	122.212677
230.009766	404.435608
250.017776	1248.176514
257.01001	32.614143
265.042755	39.252354
272.021912	234.925064
278.015167	213.766205
300.012756	749.228394
318.025055	297.4263
320.023438	96.555222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218995
PEPMASS=299.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artemether [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3
INCHI=InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3
INCHIAUX=SXYIRMFQILZOAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218995
SCANS=7512
95.084923	10.301545
119.085167	14.739233
298.162994	13.594855
299.177032	11.09051
299.182861	101.585838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218996
PEPMASS=397.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9819753 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1
INCHI=InChI=1S/C22H28N4OS/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2
INCHIAUX=FHKSAMKFFJMXMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218996
SCANS=7513
86.005524	80.385788
92.04924	1464.110107
122.006134	628.641357
133.077438	101.7714
257.156464	254.528091
399.200623	74.214249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218997
PEPMASS=469.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neogen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218997
SCANS=7514
170.040359	123.850006
180.02684	254.405701
227.077042	125.516747
265.116333	204.850006
283.126556	830.697388
469.206604	447.944122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218998
PEPMASS=447.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neogen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218998
SCANS=7515
39.023296	90.83149
41.039867	130.703125
44.049828	604.097351
56.049255	376.630249
58.065815	112.512245
69.069977	3191.471924
69.075783	64.560555
84.044388	4442.882324
85.029243	170.904343
86.096298	26434.199219
86.108749	291.958221
86.36573	27.030016
86.776985	19.073843
87.092606	117.91571
102.055069	2917.916992
111.054787	174.865906
118.065437	729.773804
125.071877	286.13443
130.047302	47.240509
130.065292	2402.350342
130.082169	36.790771
132.080551	1681.129028
139.050262	524.884888
142.067139	116.91407
144.081085	1136.528687
146.060104	3966.33252
146.074875	40.780434
153.066788	439.891083
157.058884	235.176697
159.091843	1995.697388
159.104248	57.14637
169.077271	89.90741
170.057846	333.660339
170.118423	172.464417
187.088776	215.641327
187.144684	75.236427
188.070862	7980.270996
197.128998	87.67981
199.069504	133.434113
205.097443	1897.330566
215.139221	3118.195801
225.103699	196.84935
243.133484	461.977295
252.110718	71.889725
253.097168	204.590897
253.117096	68.697655
270.124573	2148.012939
280.107544	285.657257
288.133667	158.170486
298.118988	362.432068
316.12851	2025.47229
317.142059	191.861237
334.142487	77.630066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016218999
PEPMASS=495.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-20712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1
INCHI=InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
INCHIAUX=GKJZEKSHCJELPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016218999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016218999
SCANS=7516
55.018112	54.759651
56.049793	466.231506
58.065395	128.973328
65.038712	56.172253
81.03299	300.500458
82.065765	194.728378
84.080925	68.403564
95.048279	55.839367
100.075661	1805.410889
109.028748	93.055305
135.043427	58.232681
137.022934	2223.137939
137.030289	60.671829
137.0354	72.661118
137.041122	91.409615
192.060959	119.299507
192.06633	376.395172
210.075256	148.656036
214.06958	63.243954
218.079788	270.800934
223.067108	137.052673
236.090729	599.206299
242.066406	197.355377
243.074036	5186.140625
253.122925	155.099747
255.075409	108.731392
269.089172	420.233063
281.08847	234.93988
285.087708	113.43219
324.132812	192.209976
340.12674	88.679184
342.143036	1051.043579
359.086884	134.333145
401.095398	578.141418
417.155334	96.818954
435.164825	106.171783
440.140656	2013.072388
440.992096	14.800546
455.172943	123.705208
458.151764	1218.163696
460.148163	2568.114258
460.17746	25.389252
478.159332	1746.608154
495.178619	345.677185
495.18811	300.180695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219000
PEPMASS=412.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACETOPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219000
SCANS=7517
25.293951	52.996964
42.034359	555.044678
43.018639	44.292622
44.050385	145.599701
45.03392	443.30481
56.049503	1128.635986
56.056938	14.920759
58.064972	718.488892
58.069817	28.534321
69.880524	16.771549
70.065102	10653.162109
70.074455	35.389935
71.07296	51.76952
72.044022	240.200851
72.08094	497.464203
74.060257	413.984985
82.06601	459.71698
83.060387	205.174149
84.080963	1162.936035
86.059402	220.880203
86.06591	33.413116
86.096634	784.43042
88.075516	451.625122
94.066261	78.974548
96.079285	55.27808
97.075432	1498.020142
97.081505	56.927803
98.064438	48.45314
98.083763	7443.04834
98.08947	17.274845
98.096329	1846.554932
100.008026	89.834282
100.075676	12549.982422
100.113747	222.323944
100.63839	19.218777
101.085999	82.584938
106.064781	83.180473
112.075699	119.246094
112.099609	230.775482
113.107239	1144.290771
125.108345	225.931946
127.086617	36.681053
128.094223	1420.185425
130.064667	34.094635
131.116867	132.149261
141.102386	331.678284
141.138855	675.159729
143.117691	15317.118164
143.126801	39.159901
143.132217	111.146408
144.111008	86.684204
171.149323	14135.492188
171.164551	56.416122
172.768311	16.030781
206.096771	56.963226
207.104233	55.60667
212.054474	67.028793
222.093872	478.989441
236.049316	54.248238
239.076294	838.79126
240.046646	62.477341
241.054886	130.100861
249.117401	73.140175
254.063599	3374.604248
255.076385	22.143143
256.058563	72.653381
282.095032	716.007385
412.204956	4359.936035
412.222595	148.731781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219002
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219002
SCANS=7519
37.007328	111.0
41.038528	383.0
42.032349	44.0
56.049244	101.0
58.065216	684.0
92.024078	98.0
94.038292	309.0
96.05233	42.0
104.048965	237.0
109.051315	177.0
110.040512	295.0
112.844543	36.0
119.035919	339.0
121.050262	103.0
122.070198	174.0
122.084076	48.0
132.05484	325.0
132.080322	87.0
134.053299	70.0
134.059692	228.0
134.071487	226.0
135.054764	283.0
135.077209	31.0
136.06134	1204.0
138.0345	1830.0
138.04866	120.0
140.041382	71.0
144.079102	93.0
144.094193	124.0
148.061432	200.0
148.09201	82.0
149.081009	534.0
174.076279	63.0
176.029602	11.0
176.079605	95.0
176.09227	13756.551758
176.102295	388.448578
176.571793	15.0
176.757584	43.0
176.93512	56.0
177.669174	30.0
204.065292	198.0
225.081558	58.0
241.077072	2013.428101
251.052353	88.0
252.067368	672.0
252.087555	151.0
253.077118	174.0
265.076721	74.0
272.982574	11.0
281.106293	1097.0
281.114319	488.0
282.132538	95.0
295.061523	134.0
295.069611	93.0
295.099304	67.0
308.095428	69.0
323.108337	69.0
332.403168	11.0
359.132263	26.0
370.099396	78.0
370.114502	76.0
372.117462	78.0
387.123505	92.0
416.162842	1070.642578
417.170258	173.466248
984.267029	11.0
1264.23877	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219003
PEPMASS=432.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219003
SCANS=7520
65.038147	27.495407
70.065468	462.348663
70.072342	26.2484
85.044693	24.355528
92.047523	22.173738
98.983276	52.720074
111.044029	25.801603
113.01561	23.36582
113.038307	16.461857
126.996216	140.047821
152.056488	114.890076
180.088303	115.048927
196.054565	59.916397
220.051666	85.714622
224.045547	60.155766
246.029816	98.533096
246.033218	37.187519
261.108704	24.641394
362.065674	28.971735
390.096375	42.650852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219004
PEPMASS=410.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219004
SCANS=7521
33.386105	23.068399
44.04995	228.615753
55.055019	232.357605
68.049339	35.862839
70.065353	7384.304199
70.073654	84.490448
86.005951	33.314125
86.024353	42.773949
93.071159	29.026173
95.085861	132.992218
96.045769	37.499111
97.100166	110.686264
101.016037	285.756897
101.021538	21.262646
103.051277	133.929321
113.014046	50.437336
125.018341	13.566016
126.127441	59.949734
126.996033	1987.209595
127.005394	14.66679
127.009872	10.151692
128.992996	30.211731
180.059601	86.775574
180.099579	35.715878
187.144867	144.942062
196.053955	301.544006
198.050629	42.528713
198.070724	94.159187
198.076935	37.084923
213.122818	66.090324
224.048157	1634.793823
225.058273	18.873699
226.043167	27.168171
282.180023	29.476135
378.164917	27.673872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219005
PEPMASS=380.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219005
SCANS=7522
143.010284	78.874313
218.078308	392.170319
220.081284	45.676788
338.097626	85.599724
380.110504	824.249817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219006
PEPMASS=483.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=391210-10-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)
INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219006
SCANS=7523
60.04575	70.825188
90.055222	95.429718
201.041214	55.176899
216.04808	38.810299
221.042038	84.263672
249.026459	58.95153
249.039551	15126.310547
249.060013	75.266449
249.086746	28.121613
249.872223	26.446548
250.061218	10.655646
250.255875	29.592178
250.51384	10.69303
264.04834	23.690228
375.944489	1238.711304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219007
PEPMASS=504.985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=391210-10-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)
INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219007
SCANS=7524
115.036278	94.704948
413.947754	80.721184
504.973755	56.805138
504.98587	289.869843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219008
PEPMASS=418.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=119256-94-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CCCC)CCc2c(cccc2OCc2nc3ccccc3cc2)C1O
INCHI=InChI=1S/C28H35NO2/c1-3-5-17-28(18-6-4-2)19-16-23-24(27(28)30)11-9-13-26(23)31-20-22-15-14-21-10-7-8-12-25(21)29-22/h7-15,27,30H,3-6,16-20H2,1-2H3
INCHIAUX=PVZFWDHLBCYJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219008
SCANS=7525
57.069771	30.0
115.05407	469.0
128.050278	99.0
131.04808	63.0
142.064987	2012.228882
143.040344	41.0
143.065033	169.805359
143.072754	8561.194336
143.092941	62.0
143.685364	68.0
143.879333	44.0
145.065659	234.0
147.080002	154.0
160.074768	213.0
175.109772	70.0
187.111542	70.0
220.111572	48.0
244.110703	95.0
246.082703	55.0
246.09256	90.0
248.106705	624.0
260.108765	92.0
274.115143	37.0
275.122375	75.0
286.122131	149.0
288.135406	174.0
301.141113	71.0
314.140137	101.0
318.141418	128.0
328.170197	138.0
330.181122	147.0
342.185028	203.0
344.2005	97.0
400.266449	1116.594482
400.308533	49.0
418.289673	447.0
419.265839	74.0
552.766235	11.0
748.682495	11.0
1002.423767	11.0
1260.265747	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219009
PEPMASS=330.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72734-63-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1
INCHI=InChI=1S/C20H27NO3/c1-20(2,13-12-16-6-4-5-7-19(16)24-3)21-14-18(23)15-8-10-17(22)11-9-15/h4-11,18,21-23H,12-14H2,1-3H3
INCHIAUX=QQNHGKXYJUREIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219009
SCANS=7526
65.038048	200.455414
91.05378	18451.875
91.065582	92.177383
93.069977	1292.881714
109.064781	506.593353
118.065155	524.909912
119.049294	2652.369385
121.064369	5915.47168
136.075958	7479.616211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219010
PEPMASS=412.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACETOPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219010
SCANS=7527
22.6483	11.0
30.407764	114.0
42.034241	154.0
58.065392	210.0
61.203365	11.0
70.065514	540.396729
74.888069	11.0
97.075775	106.0
98.091942	77.597618
98.097076	372.0
98.802612	36.0
100.074867	193.0
102.209854	47.0
111.091522	92.0
113.108604	130.0
130.013168	11.0
141.138809	87.0
143.114716	86.794212
143.119339	182.20578
143.366074	29.0
146.858597	11.0
171.15004	726.0
173.158264	95.0
197.085968	77.0
240.084961	94.0
242.211746	17.0
254.064148	107.0
370.984161	11.0
394.203247	67.0
412.197266	102.0
595.218872	20.0
664.228333	11.0
764.111084	11.0
810.019531	11.0
835.680908	11.0
979.463501	11.0
1102.444092	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219011
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162925 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C30H43FN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36)
INCHIAUX=MVBXRQPGDFOAQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219011
SCANS=7528
39.023136	77.813034
41.038639	245.792755
42.034241	154.118408
44.05011	123.355164
56.049625	267.590912
58.065063	749.583069
60.080479	924.774048
70.06488	5399.962402
71.072495	49.47958
72.08149	202.246429
82.065056	25.424282
83.060226	105.35498
84.080559	1067.740234
85.075272	287.843689
86.096092	598.520752
95.028458	409.752533
98.083267	1765.451416
98.096519	1248.862793
99.085388	23.889448
99.102722	166.591888
101.106422	632.317017
102.127388	15250.463867
102.139374	44.388035
105.068649	76.345886
109.044533	1613.424927
111.091301	197.19371
113.106895	7869.422363
113.118629	71.120232
114.115807	62.708691
114.260742	14.177986
123.004196	68.09169
123.023613	12769.501953
123.036125	369.01535
123.046844	47.100342
139.123596	451.460632
141.138565	8063.30957
141.152466	36.391506
142.133087	37.577888
142.148132	39.820061
247.185486	45.553764
248.189133	80.33831
261.196777	521.514648
272.172577	517.53656
272.178986	422.350616
274.192261	183.889801
277.191681	2491.79248
341.162079	35.314014
382.229523	1891.929199
398.224091	14992.083008
398.253418	47.066936
398.291748	25.885181
399.257385	103.98674
399.808289	28.216282
426.189087	72.724152
426.219238	11761.731445
426.24231	127.205818
427.28894	74.598076
509.328339	38.848049
527.338867	3000.566406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219012
PEPMASS=366.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=periciazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1
INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219012
SCANS=7529
39.022827	54.817329
41.038673	20.332136
42.033962	356.047119
43.017235	86.586189
43.054558	25.023033
44.049507	6138.223145
44.055824	81.134438
44.059616	19.184885
46.064072	17.0912
53.038303	388.362732
53.045811	26.007996
55.053871	692.795532
56.048603	530.020752
67.054611	107.051659
68.048424	81.919029
69.058228	126.40506
69.07058	30.053776
70.064682	1549.621216
70.069756	42.621506
71.048851	1105.890381
72.080009	134.189499
79.054062	45.659611
80.049164	60.391048
82.064545	299.38324
83.048775	39.323299
84.080521	372.847168
84.087921	16.259407
85.06469	35.633438
86.100571	18.353664
96.080429	1328.387085
97.087074	202.776459
98.096039	3319.962402
98.109711	21.61101
98.760994	11.285977
99.597633	11.959009
100.075562	783.071777
102.090797	25.006893
105.045387	36.184448
105.069145	44.947388
106.064674	80.74752
114.049026	24.632038
114.079559	44.43491
114.091026	26701.470703
114.098015	28.379585
114.103706	156.029831
114.109093	61.780598
114.219452	16.815226
114.80088	10.326674
114.934517	13.161376
115.052986	90.862022
115.086876	97.166557
115.212105	11.646803
115.484077	15.706125
116.059769	12.505608
117.069969	39.832821
124.111908	856.31897
130.066391	67.186699
131.060333	60.182861
131.069489	28.607855
132.075378	20.698036
135.008347	25.890072
142.064621	13.241323
142.122299	11713.040039
142.131195	68.576866
142.136032	30.39056
142.140396	31.584835
142.148239	16.93993
143.038498	22.454338
143.120819	31.091784
143.136734	11.028209
161.016205	23.06497
176.050461	18.153419
203.058395	33.275333
203.068542	26.675081
204.067337	132.647873
205.076004	914.295776
205.084351	30.339838
210.03717	10.726911
224.040085	117.923355
231.094742	28.916245
232.097504	89.78421
232.104172	38.373085
232.113525	14.921364
233.104553	40.717461
237.048065	2648.906006
237.058075	73.999344
237.074387	18.122324
238.0672	12.219358
239.045303	72.640266
251.065948	30.532038
263.062164	36.858143
264.072571	18.127481
265.072723	48.283386
265.079437	803.049011
265.08847	60.923679
266.077606	17.386555
267.069031	22.046331
349.159149	16.579088
366.163361	2565.051758
366.18338	32.365784
366.194794	20.965603
367.153046	32.345329
368.16452	80.650925
368.497498	12.275308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219013
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEB-1957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3
INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219013
SCANS=7530
30.613001	40.858131
41.038578	102.84668
43.017471	25.414869
44.049393	40.941032
44.979645	57.96064
46.065372	660.124451
51.022266	23.87056
53.03883	291.293732
55.017708	318.237488
55.03204	24.3216
55.053959	147.696777
56.048363	187.444931
57.032948	68.12838
57.065823	36.866879
58.064816	4837.314941
58.072411	52.359665
59.048889	264.91095
61.009594	38.847343
65.038879	51.726341
66.042961	39.606113
67.053741	800.32019
69.069351	248.274841
71.072571	493.074432
71.077797	25.134146
73.026855	24.793097
77.037987	1011.421936
79.053574	1689.852661
81.069481	7457.85791
81.077614	130.306641
81.081917	60.462799
83.085213	278.516113
84.080093	165.300018
85.010162	3100.97168
85.018723	94.748848
85.064774	497.92099
86.088997	33.417805
86.09623	4135.829102
87.327713	10.20139
88.11071	48.377502
91.053772	950.994019
93.069351	2406.23999
93.222046	39.717926
94.066315	25.054132
95.047752	137.863678
95.084892	187.16806
96.957092	10.770416
97.010025	7195.3125
97.015396	98.476311
97.021011	61.897881
97.065125	299.166351
98.988899	40.779083
99.005447	79.074387
99.026733	254.817871
99.042305	12.825166
99.080612	515.070862
102.096443	66.897865
103.053391	313.517059
103.058983	59.371307
104.090736	52.732769
104.106583	28335.689453
104.113937	54.337421
104.120277	188.620514
104.126678	15.022975
104.403206	12.620636
104.719589	15.596484
104.969162	29.614685
105.069511	73.087868
105.103386	138.025436
109.009842	279.464081
111.026611	995.569519
111.078346	100.928658
113.005157	2427.714844
113.017471	48.473251
115.019226	20.472843
115.054031	179.639206
117.068604	179.047913
121.064415	1970.902344
121.071365	40.676926
123.025009	290.662323
123.02829	45.774323
125.005119	2245.064209
125.042465	34.931068
128.062576	217.121017
131.08493	111.018333
135.025879	1472.530151
135.03653	32.075645
136.021515	43.893269
137.005112	69.536049
139.075546	1090.948364
141.000183	2446.69458
141.068787	74.904053
141.344971	19.128031
143.015884	937.58136
143.085251	478.33313
145.008987	12.444084
145.103348	132.892197
149.04071	324.895447
151.056564	50.746609
163.021729	48.299103
171.07988	124.40535
175.057922	34.461338
177.073105	6892.57373
177.090057	32.369545
178.090179	34.224068
179.069733	87.035721
189.090073	179.215622
195.085358	310.426788
197.077408	18.321806
205.067963	287.585968
223.078781	1082.976562
326.184479	69.701256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219014
PEPMASS=332.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=633317-53-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
INCHI=InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2
INCHIAUX=OGYZYOKAXYFLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219014
SCANS=7531
37.007511	98.205284
39.023003	535.638489
41.038586	713.759583
43.029472	115.978371
51.023758	34.651459
54.034107	226.749863
55.028484	113.341362
56.049202	429.867035
65.038467	86.599808
66.03373	195.64212
68.049423	1317.503906
68.059067	36.760044
71.031128	79.834282
77.039665	147.473434
79.054413	145.482193
80.049164	118.635437
81.044395	402.968597
81.069771	69.398865
82.039597	454.379578
83.059723	126.119194
86.038902	87.19783
89.037254	26.184376
91.05394	89.651695
92.033669	62.793491
92.048973	242.583435
93.044937	232.000565
94.066414	128.403976
98.03846	128.396637
101.037804	424.85022
102.045685	548.786011
106.064262	209.655212
110.070618	769.536438
113.050148	76.271294
115.053261	381.187439
115.060654	71.697624
116.047867	63.592438
119.049248	34.8344
120.055138	70.059219
122.069946	88.937607
123.078857	1169.079834
124.05265	128.429321
125.01458	1783.43396
127.012817	199.882629
127.053734	166.253433
128.047821	71.344658
128.061691	194.844788
129.044983	316.665405
129.055054	49.213203
134.071564	224.496353
136.011597	68.721779
136.086166	762.054443
136.093384	31.878914
136.714996	47.800877
137.014877	520.563965
137.095657	128.120529
138.010971	106.590935
140.050186	99.785851
140.059814	91.910919
141.070053	619.064758
142.065125	84.695374
142.077484	1350.080322
142.08522	144.183929
143.061035	87.768082
143.071243	193.295609
146.069092	79.2687
147.078537	32.113697
148.087601	267.504242
149.014572	301.89386
151.017838	207.683868
151.031555	253.096832
152.061905	50.431854
154.064484	112.743347
155.059448	225.231155
156.074875	54.427185
157.075485	67.786179
160.086624	433.970825
163.030746	104.319481
164.025131	160.228348
165.020554	771.944275
167.018539	163.926651
167.070786	94.730507
168.065674	82.012177
169.077499	154.158829
174.069336	44.202988
174.103073	384.128052
175.030945	131.010971
177.016693	26.257202
177.046799	308.683014
178.026993	216.310287
180.092804	2206.908447
182.083755	70.878784
188.025116	46.251801
195.093369	50.12447
197.095032	260.730286
198.048477	67.849358
219.07106	67.421906
222.101837	256.825439
231.058563	75.355324
232.063675	1748.665894
234.10376	86.743446
235.110245	133.535721
236.117355	300.800659
244.06369	118.309738
245.07132	219.141235
250.069458	57.869171
250.135178	450.039093
256.127045	60.733982
257.071075	719.514771
270.068604	96.698433
270.078278	383.149506
286.110687	20209.248047
286.131927	44.388065
287.132019	51.627876
287.717529	33.241085
288.107239	1569.474854
288.121582	113.399292
332.132111	3841.013184
332.143219	73.302826
332.16745	49.36869
333.149567	79.147865
334.126923	52.840763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219015
PEPMASS=318.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL541360 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C12H7ClF3N3O2/c13-6-2-1-3-7(4-6)18-11-17-5-8(10(20)21)9(19-11)12(14,15)16/h1-5H,(H,20,21)(H,17,18,19)
INCHIAUX=FADYEGZICLBRGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219015
SCANS=7532
75.022682	181.587296
137.003799	294.965057
139.004166	90.607986
230.01088	395.997742
250.018982	769.940002
272.02063	108.339264
280.0112	74.849609
300.014252	653.762695
302.008881	157.364914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219016
PEPMASS=397.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9819753 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1
INCHI=InChI=1S/C22H28N4OS/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2
INCHIAUX=FHKSAMKFFJMXMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219016
SCANS=7533
58.064983	348.616608
119.058929	468.655853
122.004913	953.311707
203.15506	1359.025513
256.158569	276.759918
290.141205	92.961662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219017
PEPMASS=447.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neogen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219017
SCANS=7534
39.023998	147.688232
41.038227	160.867355
44.049492	1475.069824
56.048931	349.82489
58.064991	241.780823
69.069603	5018.780762
84.043945	6852.412109
84.05587	113.182724
85.027504	351.315186
86.082603	145.261429
86.09597	39529.453125
86.10746	203.838791
96.043274	103.593697
97.076546	87.30407
102.054527	4942.666992
111.055603	264.473633
111.52401	25.755224
117.057838	77.035309
118.065346	1028.409912
125.07119	430.700256
130.065125	3411.818848
130.076752	101.776344
132.080505	2349.328369
139.050797	302.851868
142.064606	347.447296
144.080688	1124.327881
144.091003	104.250107
146.060043	5050.079102
153.06572	521.852356
158.082642	97.385681
159.091431	2921.735107
170.060608	660.161011
187.086594	518.105591
188.070999	12152.236328
189.235733	42.379318
189.259491	16.055279
197.127853	207.856323
205.096664	3567.474609
215.139252	4906.539062
225.104095	173.391449
243.135574	536.261353
252.112793	238.344055
253.097046	319.647156
270.12384	3604.680908
280.104736	194.656479
281.108582	68.850677
284.23288	10.228941
299.117249	76.060936
316.129364	3503.025146
334.142761	280.686951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219018
PEPMASS=469.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neogen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219018
SCANS=7535
51.506466	11.0
97.064941	122.0
97.987808	96.0
108.623924	11.0
123.042206	172.0
127.076836	119.0
137.510864	11.0
143.783859	11.0
166.995285	130.0
223.096237	76.0
227.080811	225.0
237.122742	111.0
251.454788	12.0
255.111649	60.0
266.120209	123.0
283.124451	912.916565
283.150909	49.0
295.11734	76.0
409.532623	11.0
412.410919	11.0
417.850952	11.0
447.258362	20.0
469.205841	463.183502
487.394836	11.0
512.736816	11.0
548.888245	11.0
647.448242	11.0
651.033936	11.0
912.691895	11.0
948.102966	11.0
1020.404907	11.0
1056.52063	11.0
1064.069092	11.0
1138.974365	11.0
1220.484253	11.0
1297.875854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219019
PEPMASS=495.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-20712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1
INCHI=InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
INCHIAUX=GKJZEKSHCJELPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219019
SCANS=7536
28.537273	11.0
29.734261	11.0
39.790188	11.0
47.06945	124.0
56.049191	112.0
56.521694	24.0
56.689491	17.0
66.77018	11.0
68.766426	11.0
74.061279	127.0
95.084824	137.0
97.064941	132.0
100.074348	360.0
100.080627	106.0
101.756233	11.0
118.059143	11.0
137.02507	109.0
137.087585	79.0
163.297714	11.0
177.086426	69.0
205.085602	85.0
210.077408	107.0
224.056747	110.0
236.091156	90.0
236.134598	79.0
240.055756	11.0
243.075043	675.260864
281.090607	123.0
294.987823	11.0
295.152405	69.0
307.116669	105.0
307.141449	66.0
323.101776	29.0
359.089569	82.0
414.128662	90.0
420.133514	11.0
420.796967	11.0
424.128418	20.0
439.947815	109.0
440.122437	85.0
440.140442	112.0
441.138367	199.0
455.168457	57.0
459.16803	96.0
460.144562	121.0
478.159332	242.0
497.292023	11.0
525.331787	11.0
668.460938	11.0
749.438416	11.0
1298.509644	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219020
PEPMASS=544.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK461364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F
INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)
INCHIAUX=ZHJGWYRLJUCMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219020
SCANS=7537
44.049587	71.304359
56.049629	189.029846
68.978928	150.739243
70.064621	265.318268
96.974548	124.333603
98.083412	63.796883
98.976715	73.621178
99.091049	1054.69043
99.098717	78.673416
112.99202	40.360893
124.969398	164.407364
127.034348	42.802387
131.059738	2090.087646
133.044952	756.819275
140.988373	219.436691
144.067703	104.683716
153.050766	1746.475098
153.058197	76.132309
154.857651	10.565061
155.060394	169.50386
159.079132	114.16143
172.02124	192.475266
173.057159	1151.028442
174.017014	31.7705
183.054916	94.669754
184.076813	17.610153
188.041641	56.946785
198.027283	48.195648
199.032166	84.087074
200.040085	46.320656
212.03688	50.424381
228.034286	156.242615
229.042786	1524.170288
231.037445	98.903893
243.0466	193.945038
254.040543	110.821136
255.022659	7190.537598
257.018097	168.166367
271.041443	6815.634277
273.037292	118.667503
273.054962	333.043396
274.040497	46.196426
285.054321	85.164795
296.049896	58.208477
297.054596	27.825514
300.068207	249.145462
312.066772	103.289665
313.074921	185.373962
313.086548	51.578228
342.101837	48.455982
353.110992	94.166931
355.122986	738.134583
371.144196	70.798096
372.146271	49.035717
399.080414	54.093849
400.080017	56.328625
401.095276	993.007019
444.098633	27537.871094
444.121887	120.730316
444.129272	17.99103
444.18045	14.617627
444.683258	20.570532
445.067535	21.000792
445.25592	18.10146
445.371216	15.628681
445.774841	20.443409
445.89621	11.746585
446.109344	454.41449
446.427795	10.917396
446.655396	25.815548
447.665222	16.60734
527.159912	36.070835
544.200012	146.495331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219021
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)
INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219021
SCANS=7538
37.007435	46.282001
39.022057	36.431755
39.022713	128.079254
41.038147	215.07663
56.04858	68.894493
58.065002	395.602325
67.028679	52.198418
68.049362	25.236767
77.038979	327.802277
78.033562	20.183521
82.040054	105.510292
83.059784	159.15715
90.034393	134.971771
91.053612	30.306868
94.039757	387.048004
95.059937	81.729675
96.054901	15.949991
104.049431	257.340698
105.044502	90.965302
106.038071	61.402687
107.060043	140.859604
108.042168	108.149818
108.05481	69.975082
109.050186	472.923767
110.039856	186.350479
117.071068	41.613255
118.039726	33.505993
119.03463	708.48291
119.040077	27.780184
120.032181	30.384724
121.050507	956.299927
122.037209	59.687138
122.070526	204.479187
129.044342	28.1525
132.055313	633.310852
132.067719	32.666943
132.080994	168.530396
133.046814	16.047327
134.046402	49.061203
134.059952	294.421204
134.071411	93.734322
135.05307	741.801025
135.080231	28.326042
136.06134	2951.45166
136.070435	27.800491
137.044891	104.587555
137.057648	43.383049
138.034531	2155.236084
138.044388	28.730562
138.051193	66.122604
143.071762	22.716042
144.080688	1000.94519
144.088516	33.756699
146.04364	50.406712
147.069092	73.374008
148.018723	120.518997
148.06218	755.33905
149.081589	3094.602051
150.079971	68.845268
159.066467	710.326172
159.080185	25.992626
160.055222	104.349831
160.061279	106.040878
161.064331	26.569418
162.069626	179.495728
164.049576	103.024353
174.077881	127.907593
176.079773	59.057049
176.092865	33667.71875
176.102295	97.895378
176.109482	147.055542
176.152161	21.195309
176.478745	22.409203
177.050903	16.186714
177.065048	25.472576
177.077881	72.893387
177.08847	364.526215
177.169479	18.737658
177.321869	20.972057
177.565979	30.700577
186.0784	109.238434
187.065292	81.962448
188.049622	109.991806
192.07991	28.344158
204.067657	219.002563
212.0923	26.168571
232.059677	89.126343
232.0681	16.203405
233.069473	41.722332
241.077423	4682.741211
241.097	31.342382
252.069275	1224.154541
253.079941	137.305862
253.113235	18.952566
261.101562	79.349838
266.085907	38.342487
279.093475	31.01692
280.124512	21.314207
281.108704	3155.740479
281.121582	27.941828
282.102631	31.426804
294.061676	62.459526
295.073059	184.291641
296.121613	72.927452
297.124695	44.537594
297.133545	34.565002
306.090332	27.776123
308.121338	29.320776
323.105499	345.819824
323.123566	40.530552
324.099243	65.94278
360.112274	21.730469
370.096497	17.148611
371.103668	64.961624
387.121185	399.853027
387.128052	41.371098
388.131592	105.926582
389.155518	77.780876
399.137634	242.186218
416.162781	2617.950928
416.628967	15.270267
417.182678	55.742565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219022
PEPMASS=432.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219022
SCANS=7539
70.064796	424.828705
70.072174	24.495798
73.063057	13.676621
85.044411	51.769833
92.045761	26.67581
98.983406	42.00219
113.039604	31.225613
126.994247	93.727989
135.028366	23.051388
152.056961	77.096222
177.007065	11.688079
180.089096	124.629555
196.054489	65.722115
220.049423	40.111588
224.048798	72.588272
246.027817	130.49472
246.033752	86.299797
390.099213	24.128036
434.162415	14.560208
434.216461	15.984688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219023
PEPMASS=410.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219023
SCANS=7540
41.037594	25.985661
44.049423	193.717194
55.054142	203.69548
68.049362	94.125153
69.070892	139.648346
70.037552	25.296309
70.057373	38.206772
70.064796	12561.741211
70.090797	12.946931
71.061882	102.816727
71.097054	11.690553
86.004494	41.145355
86.023827	41.869862
89.033539	90.274902
97.101585	92.016136
101.016075	343.290955
103.011604	40.207859
103.050102	241.660706
107.085358	127.048187
113.016754	51.640793
126.128029	163.038101
126.995438	3106.727051
127.004829	73.472542
127.992706	10.492939
128.992645	70.455482
152.105026	48.105209
180.059097	163.261002
180.101517	142.217468
187.144791	314.844574
196.052979	608.54248
198.069183	133.47226
208.05098	42.86076
213.120667	40.743053
213.125381	169.940674
224.04892	2577.72998
224.062714	40.225712
226.043793	81.552391
280.110565	15.390862
884.353882	18.474699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219024
PEPMASS=380.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219024
SCANS=7541
209.079239	24.130367
218.079056	477.082947
295.112885	30.531271
338.100983	61.88781
380.109802	704.811035
381.119019	32.677731
381.188965	43.876465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219025
PEPMASS=358.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219025
SCANS=7542
43.018089	94.494278
65.037941	1132.408447
93.033073	1741.998047
93.069817	146.927475
108.044586	329.624054
108.080788	268.716614
110.05864	341.43512
121.028015	25545.820312
121.040329	572.73761
122.052521	20.541985
134.060226	209.442749
136.074844	1166.090698
152.070343	564.098755
163.038925	103.927483
165.05455	1012.067688
178.085632	158.748093
196.096878	1908.984619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219027
PEPMASS=483.003
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=391210-10-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)
INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219027
SCANS=7544
60.044334	124.712242
90.054718	46.957138
201.03688	141.483032
221.045273	75.260139
249.026505	125.428123
249.03952	18559.353516
249.059219	66.956085
249.198456	19.153532
249.991135	13.181548
250.054504	105.710388
251.070679	19.189787
375.943634	1441.601074
390.953247	29.506264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219028
PEPMASS=378.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=latrunculin B [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2
INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)
INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219028
SCANS=7545
29.245548	159.0
34.26247	128.0
42.034241	125.0
43.017689	337.0
44.047501	109.0
51.400562	150.0
54.033436	103.0
55.017498	204.0
55.053383	585.0
59.047852	123.0
65.039375	279.32074
67.041245	240.0
67.05407	871.804626
67.151886	108.0
69.03363	796.0
74.004517	96.0
77.038574	1415.265869
78.048149	100.0
79.053932	3145.859619
80.050117	173.0
81.035828	164.0
81.069633	2733.53833
82.065315	135.0
85.011147	309.0
85.060341	115.0
86.154579	110.0
91.053497	1333.0
93.056175	260.0
93.069977	1929.556396
94.065208	646.0
95.047516	249.0
95.086235	799.0
95.098991	110.0
97.010506	287.0
97.051323	343.317505
97.054932	119.256569
97.064323	1019.0
99.984802	199.0
100.02179	482.0
103.054375	258.0
105.070038	1548.887695
106.064308	103.0
107.049759	458.0
107.084778	1102.357178
108.044289	209.0
108.082245	144.0
109.062904	763.65155
110.059708	1272.0
110.066986	391.0
111.023659	110.0
111.0802	860.0
111.089867	115.0
111.997208	92.0
113.998985	104.0
115.053909	192.0
117.056129	103.0
117.069771	647.241394
117.074081	166.398529
119.059563	103.0
119.086319	960.857849
120.041847	117.0
121.064476	1263.0
121.080788	187.0
121.10569	293.0
122.05954	614.0
122.093124	99.0
123.025093	121.0
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123.079506	701.718933
123.1157	104.0
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126.034973	183.0
126.043198	110.0
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131.084839	579.040894
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133.097412	170.0
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142.07515	180.0
143.085312	307.851135
144.010834	160.0
145.064072	381.0
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146.093124	259.0
147.080276	233.0
148.033386	130.0
148.073517	121.0
149.097168	161.0
150.096344	256.0
152.052216	113.0
152.145203	122.0
153.020172	94.0
153.065659	278.0
155.086472	378.0
156.011337	506.0
157.099777	163.0
160.075699	305.0
160.120148	114.0
161.131042	513.254822
162.095108	143.0
163.111862	392.366821
168.009598	108.0
168.080856	109.0
170.094147	190.0
171.114502	199.0
172.111145	328.0
172.116791	220.0
173.094727	314.0
182.026825	167.0
182.063873	98.0
182.108383	54.0
186.093384	96.0
188.112823	106.0
189.07048	127.0
189.127609	261.0
190.11554	113.074791
190.121613	1154.069092
197.132263	124.0
199.148514	183.0
201.127502	219.0
205.099091	121.0
207.133728	198.0
210.102432	92.0
213.132019	157.0
215.149948	113.0
232.081421	561.972351
244.082123	182.0
248.076569	96.0
254.19075	186.0
265.157684	130.0
265.167938	111.0
280.164459	124.0
282.185638	179.0
300.19455	253.0
326.169281	108.0
1113.034546	175.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219029
PEPMASS=418.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=latrunculin B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2
INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)
INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219029
SCANS=7546
43.017471	122.0
43.876717	11.0
50.465744	11.0
76.423553	20.0
81.069763	107.0
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93.06678	99.0
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113.060165	91.0
138.780899	11.0
157.103714	110.0
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187.142563	115.0
215.15686	11.0
225.064072	11.0
252.576767	11.0
293.177887	90.0
359.217529	71.0
361.187866	55.0
366.165771	86.0
418.162415	79.0
418.175262	77.0
420.194672	106.0
428.733887	11.0
454.890381	11.0
496.801758	11.0
594.238342	11.0
622.092773	11.0
926.675964	11.0
1104.739746	11.0
1273.704468	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219030
PEPMASS=412.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACETOPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCO)CC1
INCHI=InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
INCHIAUX=WNTYBHLDCKXEOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219030
SCANS=7547
29.291685	11.507866
35.848412	26.098013
42.035503	506.916412
43.019054	149.42334
44.050636	89.601097
45.034645	332.17334
56.050873	1576.317383
56.057552	72.158821
56.544872	13.856288
58.066181	1078.398071
68.050758	36.757408
70.065628	11840.595703
70.073112	124.081329
71.06292	69.735916
72.045341	259.264465
72.081047	322.563141
74.060524	315.688751
82.064835	334.386963
84.080849	1164.592285
85.074806	76.679733
86.059715	234.804733
86.097145	508.94931
88.077171	69.788002
96.080917	84.234299
97.075897	1023.559082
97.172661	37.87788
98.064186	63.031178
98.072861	52.201035
98.084167	7616.602539
98.096809	1964.804077
98.112152	39.39505
99.093117	127.075706
99.107689	16.648464
100.076088	12426.693359
100.083	220.879593
100.112442	145.425034
100.571487	14.229218
101.020744	19.101418
111.091888	118.853981
112.099586	295.488953
113.107056	747.464905
117.070839	134.329315
125.105591	185.743835
128.094421	949.316711
131.118027	105.504478
139.12471	77.462265
141.101746	201.539581
141.110428	43.292305
141.138596	736.400513
141.14621	119.128922
143.107773	56.855957
143.118073	17100.791016
143.129105	130.523026
143.134109	111.400803
144.112885	58.8232
157.131516	35.102463
169.135468	39.779121
171.026031	35.815914
171.149185	14726.680664
171.165756	110.448242
173.056061	13.348725
199.043869	46.010025
206.097046	120.647957
211.043091	126.899239
220.074448	60.298592
222.090805	517.842041
236.05072	106.975555
237.079727	23.485371
239.07576	1185.507202
240.085434	542.035645
241.055893	64.697586
254.052338	16.374323
254.063599	3869.753906
254.074097	77.717499
255.059998	10.901209
256.059174	85.427673
267.067993	32.996525
268.078918	61.081287
282.095245	793.737549
282.124542	17.610847
412.205719	4637.777344
413.790375	19.816319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219031
PEPMASS=544.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK461364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1c(C(N)=O)sc(-n2cnc3c2cc(CN2CCN(C)CC2)cc3)c1)c1ccccc1C(F)(F)F
INCHI=InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)
INCHIAUX=ZHJGWYRLJUCMRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219031
SCANS=7548
56.049614	153.572342
69.987022	48.841461
70.066002	236.882568
96.974571	161.621826
97.030243	48.841461
99.091682	769.600525
124.96978	143.86969
131.060471	1344.077759
133.045319	472.196991
140.987778	185.301529
143.061691	84.756493
153.050659	1721.394653
155.059341	388.300903
170.073639	52.858074
172.021149	111.518394
173.022461	23.430698
173.057938	883.409363
188.041092	75.811165
199.033127	47.445087
200.036987	73.908394
215.051392	83.26545
228.034973	170.884186
229.043411	1055.098755
243.046295	186.09137
255.022308	6451.491211
255.035492	130.207016
255.059662	35.086594
256.013031	70.395447
270.948456	40.697521
271.041077	5156.134766
272.051483	88.594574
273.034729	138.166962
273.055908	202.504684
283.040405	93.173523
300.06955	130.902344
314.084106	59.477741
326.079651	27.99752
355.122162	400.406158
371.143158	70.077835
372.149261	79.733177
399.075226	51.76405
401.08017	75.497833
401.093018	993.424927
443.93811	24.425362
444.005554	32.085239
444.080505	148.698517
444.098938	22816.580078
444.125092	206.061935
445.522614	22.670719
446.041504	28.591303
446.094757	818.535461
446.141663	42.643066
447.128204	37.954388
447.547668	23.203577
448.243317	15.729149
527.19458	28.527605
544.197021	181.133575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219032
PEPMASS=366.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=periciazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(O)CC1
INCHI=InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
INCHIAUX=LUALIOATIOESLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219032
SCANS=7549
20.458504	28.946463
41.039818	61.502579
42.035275	258.680054
43.018948	97.482071
43.056442	56.220512
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44.055088	107.957832
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53.03944	581.247742
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55.043083	44.35688
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55.055344	760.362
56.05035	573.430298
58.066475	47.271252
67.055107	183.984695
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69.05809	83.992027
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70.071404	47.738647
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72.082474	160.617004
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84.081398	529.003845
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117.068382	48.869881
123.027817	31.115158
124.112534	1112.358521
124.12458	62.967987
130.065292	74.93882
131.060211	85.575356
134.008041	41.563927
142.066513	61.329208
142.082962	30.659245
142.098541	28.900425
142.12265	14179.220703
142.135254	202.882996
143.464752	16.474695
149.017044	34.379902
153.056625	13.952206
161.017761	11.283756
203.059952	54.651993
204.068359	144.893478
205.07663	1167.50769
205.101196	32.408321
206.075287	52.408455
210.039703	62.592693
224.037506	42.056927
231.086334	21.800644
231.093155	96.601532
232.093323	22.058212
232.100281	163.585739
237.048096	3027.220459
239.042816	35.399265
248.05513	27.350042
251.064224	61.61018
265.076172	57.036572
265.079468	922.838257
265.093018	60.677555
266.089447	30.208479
266.096252	18.922745
348.151154	37.943001
348.160248	64.575752
366.164642	2538.342285
367.197723	26.54775
368.156342	50.385605
1005.953552	12.13682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219033
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEB-1957 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC(=O)C(O)(c1cscc1)C1CCCCC1
INCHI=InChI=1S/C17H27NO3S/c1-18(2)10-6-11-21-16(19)17(20,15-9-12-22-13-15)14-7-4-3-5-8-14/h9,12-14,20H,3-8,10-11H2,1-2H3
INCHIAUX=KQVFVWDJLVOOPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219033
SCANS=7550
21.921843	21.80212
27.168528	39.089531
39.024334	79.208931
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43.655113	42.915085
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53.040115	452.090607
55.019283	390.012573
55.055618	569.673523
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116.059845	89.114265
117.069885	311.604218
121.065163	3712.611328
123.026337	786.849792
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134.018814	87.129456
135.026062	2864.556885
137.004929	108.953964
137.023193	32.67979
139.0755	1716.316162
141.00029	3266.068359
141.996567	80.606026
143.016434	1842.343506
143.085251	669.203186
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145.101807	238.760818
148.035278	69.900665
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163.018768	43.308605
171.08223	125.980125
175.058136	68.083282
177.073257	9240.984375
177.084137	15.350082
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187.056824	25.835636
189.091568	235.2267
195.081879	13.978273
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205.063461	40.083824
205.069214	159.900162
206.070892	92.035522
223.07901	1265.208496
326.179047	110.542572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219034
PEPMASS=397.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9819753 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCc2ccccc2)CC1
INCHI=InChI=1S/C22H28N4OS/c27-22(20-17-28-21(24-20)19-9-4-10-23-16-19)26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-10,16,20-21,24H,5,8,11-15,17H2
INCHIAUX=FHKSAMKFFJMXMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219034
SCANS=7551
44.050995	127.044373
57.989334	57.553246
58.065372	196.352722
58.99596	106.32869
65.039276	113.489777
70.065445	114.355339
83.061081	76.070999
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93.060265	56.94944
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98.060806	63.303738
107.060059	264.598511
109.077347	242.637039
117.057404	47.915653
119.059967	590.047058
119.085747	95.784988
120.043991	71.411118
122.005501	1553.812012
122.058846	168.435013
124.022766	212.828491
138.037704	148.913284
147.055832	186.299271
151.087036	67.680542
156.048004	37.173389
162.126358	89.916733
165.048096	718.209595
167.063705	1292.414673
201.139023	269.996124
203.154556	1108.352905
205.164719	77.095642
205.170517	614.670166
216.972427	11.411399
248.108047	205.236023
256.156769	514.818237
272.178619	92.35495
289.138397	230.595322
291.152985	636.348816
291.163147	69.76162
295.202423	57.090488
305.158173	74.046913
351.218353	137.705444
397.203735	242.849487
397.208191	314.404114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219035
PEPMASS=447.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neogen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C22H30N4O6/c1-3-12(2)19(23)21(30)25-16(8-9-18(27)28)20(29)26-17(22(31)32)10-13-11-24-15-7-5-4-6-14(13)15/h4-7,11-12,16-17,19,24H,3,8-10,23H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)(H,31,32)
INCHIAUX=LEHPJMKVGFPSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219035
SCANS=7552
39.02404	164.192627
41.039936	304.113556
44.050438	1076.389526
56.050957	319.010468
58.066189	233.887115
69.070686	4249.785645
84.04483	6096.178711
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85.028122	262.407135
86.070099	22.692957
86.096901	42512.253906
86.10601	531.094238
86.111389	51.662247
86.45327	17.301107
86.599365	27.485725
86.838188	26.232798
86.881134	13.759993
87.08812	84.067459
87.092491	337.238251
87.113487	34.273567
87.92131	16.013411
88.60498	11.622259
97.064194	148.352325
102.055283	4503.993652
102.069267	77.742264
111.055557	185.651978
112.038536	81.87561
115.058807	85.803749
117.070839	96.197685
118.065819	1177.744995
125.071426	493.708527
130.065033	3174.297119
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131.073044	73.441536
132.080887	2409.673828
132.095612	22.777094
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139.05043	426.316589
142.064743	210.413437
144.081207	1109.419556
146.060013	5402.178223
153.065796	356.549561
157.0616	27.072857
158.044525	117.75592
159.091888	3009.046631
160.074432	102.841003
169.074585	64.683182
170.060272	514.73877
170.119888	191.76442
187.087173	363.404114
188.070358	11898.780273
189.052353	17.824612
197.126312	342.816681
199.071243	99.449059
199.142532	58.700932
205.096954	3818.763184
205.115051	13.118942
206.094833	69.255295
207.091064	54.397091
215.08017	68.294075
215.126633	35.768703
215.139145	4493.597168
225.101379	336.759674
243.134445	1087.175659
253.097672	71.579231
270.123322	3155.182129
271.106201	53.617191
280.109009	274.531891
288.137238	69.19767
298.119446	768.756226
316.129089	3154.813965
316.146912	158.899567
334.139954	63.373978
890.920776	35.182617
1011.705322	44.055817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219036
PEPMASS=495.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-20712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2cc(C(N)=O)c(O)cc2)cc1
INCHI=InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)
INCHIAUX=GKJZEKSHCJELPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219036
SCANS=7553
28.423262	11.0
29.147905	11.0
29.334745	11.0
29.902279	11.0
49.806515	11.0
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202.015869	11.0
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237.236435	11.0
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243.074829	880.84613
248.613663	20.0
255.121674	83.0
263.125824	77.0
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357.157959	11.0
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702.710083	11.0
779.173706	11.0
802.973267	11.0
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937.603271	11.0
1001.280151	11.0
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1228.059204	11.0
1291.869263	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219037
PEPMASS=330.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72734-63-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1
INCHI=InChI=1S/C20H27NO3/c1-20(2,13-12-16-6-4-5-7-19(16)24-3)21-14-18(23)15-8-10-17(22)11-9-15/h4-11,18,21-23H,12-14H2,1-3H3
INCHIAUX=QQNHGKXYJUREIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219037
SCANS=7554
33.471344	18.407337
43.043133	75.486725
65.039101	1134.155273
77.039467	555.515442
79.055717	131.303894
81.070007	281.320312
91.012733	40.700783
91.01915	48.336361
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91.046021	63.626083
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91.066498	1104.55603
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91.788689	20.155895
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91.818695	15.743728
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105.045097	109.896095
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117.05706	359.323822
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119.060532	1101.071777
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121.064758	20469.234375
121.07872	138.812103
122.082283	71.40554
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136.088104	103.771072
136.750793	27.179586
137.061325	35.772415
177.126358	48.089695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219038
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72734-63-5 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CCC(C)(C)NCC(O)c1ccc(O)cc1
INCHI=InChI=1S/C20H27NO3/c1-20(2,13-12-16-6-4-5-7-19(16)24-3)21-14-18(23)15-8-10-17(22)11-9-15/h4-11,18,21-23H,12-14H2,1-3H3
INCHIAUX=QQNHGKXYJUREIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219038
SCANS=7555
23.801908	11.0
27.407639	11.0
50.192982	11.0
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105.072464	109.0
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1098.966431	11.0
1132.263672	12.0
1239.97522	11.0
1250.459961	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219039
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162925 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C30H43FN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36)
INCHIAUX=MVBXRQPGDFOAQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219039
SCANS=7556
37.310528	16.916094
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123.036079	300.310394
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159.080185	31.124607
199.092926	61.222404
226.102478	58.038712
248.187424	38.144718
261.196442	497.778961
272.176239	944.072693
273.176971	42.037556
274.190247	44.545925
274.196381	75.881294
277.123291	31.624794
277.190887	2234.730225
341.166626	63.139961
382.228638	2375.876953
383.245117	15.427892
397.813568	15.687936
398.191376	86.444344
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398.22403	13554.053711
398.24646	50.300728
399.253326	26.64253
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399.794495	13.6888
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426.218536	11915.648438
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428.363647	12.447256
429.125183	12.128117
527.339417	2922.825439
527.365112	19.305702
747.189514	13.559093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219040
PEPMASS=416.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Idelalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1nc2c(c(F)ccc2)c(=O)n1-c1ccccc1
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INCHIAUX=IFSDAJWBUCMOAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219040
SCANS=7557
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1150.728149	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219041
PEPMASS=432.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219041
SCANS=7558
70.06591	1073.298828
85.045334	127.042145
98.983574	57.11261
113.044762	26.760153
126.995422	294.772522
135.028778	40.07489
152.056503	73.796928
180.056183	43.936249
180.08609	69.414032
196.053604	147.429977
220.05246	75.166573
224.050583	75.402687
246.031921	151.75676
362.062012	31.916409
390.090424	29.525187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219042
PEPMASS=410.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN(CCC1CCCC1)C(=O)N1CCCC1C(=O)Nc1nccs1)NO
INCHI=InChI=1S/C18H27N5O4S/c24-15(21-27)12-22(10-7-13-4-1-2-5-13)18(26)23-9-3-6-14(23)16(25)20-17-19-8-11-28-17/h8,11,13-14,27H,1-7,9-10,12H2,(H,21,24)(H,19,20,25)
INCHIAUX=NCMNMULRWYVLMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219042
SCANS=7559
41.045742	50.924053
42.034687	64.22187
43.056442	38.302856
44.050785	544.59259
55.055325	576.401855
58.996948	46.936897
62.499367	10.07443
68.049675	65.706276
69.070534	131.334396
70.05619	19.446827
70.065742	24124.501953
70.076576	297.561401
70.549179	11.497002
70.74176	17.379419
71.244278	11.324344
80.050568	79.006332
86.023895	59.480671
91.050385	35.676617
95.086182	227.684418
97.101494	202.726471
101.017128	680.745789
103.049805	565.461609
107.085342	117.015869
113.015602	41.304646
113.059021	52.460388
126.12812	186.567307
126.996101	5391.896484
127.00811	41.072769
128.991196	255.976013
152.025879	65.416496
152.107864	102.157402
180.057327	245.077576
180.103195	67.28952
187.143845	279.185028
196.054779	1119.710205
198.07045	359.406982
213.125046	86.380768
214.128143	78.521347
224.048325	4582.621094
224.066193	28.989035
228.210815	11.561318
237.160645	18.505386
249.151932	24.400637
311.469177	11.083772
377.168732	87.378105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219043
PEPMASS=380.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219043
SCANS=7560
79.020561	28.748997
143.011169	33.583221
203.032852	40.30127
218.078064	422.836639
218.086563	55.042439
223.048325	22.79542
338.099182	43.92149
380.111084	787.389099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219045
PEPMASS=332.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=633317-53-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC1CC(c2ccc(Cl)cc2)(c2nnc(C3CC3)n2C2CC2)C1
INCHI=InChI=1S/C18H19ClFN3/c19-13-5-3-12(4-6-13)18(9-14(20)10-18)17-22-21-16(11-1-2-11)23(17)15-7-8-15/h3-6,11,14-15H,1-2,7-10H2
INCHIAUX=OGYZYOKAXYFLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219045
SCANS=7562
37.008698	64.354507
38.015736	44.68158
39.02475	372.900421
39.02739	64.375587
41.039867	428.767822
43.030251	64.476631
53.026966	46.14135
54.034901	82.451523
55.030293	121.056389
55.042736	137.889191
56.050682	413.694824
59.029739	160.328995
65.039124	156.685913
66.034813	258.424072
67.029457	38.103638
67.042168	127.859619
67.055054	103.47216
68.050194	1327.860718
71.030342	77.276772
75.024551	119.888031
77.039459	61.331692
78.032738	84.418007
80.050858	264.000183
81.045601	299.816711
82.040802	492.040649
82.053207	368.397095
84.036713	60.205521
86.041039	157.418442
91.054047	141.05603
92.049698	74.644432
93.044022	256.528687
93.057487	66.175087
93.070236	39.93681
94.04126	46.930984
94.065628	44.370201
98.041092	68.658752
101.039215	297.834076
102.04641	660.8349
103.054657	89.885544
105.044121	64.878151
106.040001	49.467354
106.064545	56.797016
107.061584	119.022598
108.05661	122.284111
110.071053	718.159912
110.077728	137.034836
115.054115	566.235168
118.051079	62.025555
119.048378	150.247375
122.070518	275.220276
123.067909	116.496811
123.079178	964.13916
125.014992	1524.434082
127.012177	84.832489
127.054184	95.754227
128.049316	51.638687
128.061569	359.027069
129.045273	253.979202
132.055893	83.502518
134.073013	273.702118
136.086853	602.232422
136.097717	62.765514
137.016113	395.056305
139.055206	57.926586
140.023651	40.789974
140.048721	51.179962
140.062439	48.56971
141.070679	599.020996
141.080963	56.153801
142.052078	51.485237
142.078003	1165.9552
146.068924	65.325508
147.061447	55.380928
147.08046	51.056068
148.0867	229.588562
150.010376	60.848885
150.101929	136.647247
151.018982	234.130249
151.031036	98.004555
153.028183	44.59737
154.063568	120.208084
156.079086	86.969872
160.086334	308.636719
162.009995	43.464317
162.01355	63.989517
163.030731	99.656509
164.025681	182.731857
165.021332	698.084778
167.016708	85.96669
167.075241	70.94812
168.070435	40.872849
168.081757	59.627819
169.075653	214.601044
174.103073	424.100922
176.036453	59.32835
177.021851	56.139954
177.035202	65.423187
177.044876	345.549957
180.092377	1476.514282
182.083618	61.89241
188.024124	61.471905
192.055511	86.70842
197.095398	338.927887
210.098862	79.442535
219.066528	43.999374
222.104752	167.200989
231.055847	42.419075
232.064072	1719.707275
233.06427	63.419132
234.061234	98.595497
236.118164	411.297638
244.063904	415.010468
250.06546	58.782055
250.133163	354.791687
255.118195	49.003513
257.071564	513.909973
259.06842	46.676243
262.135712	55.532219
270.08136	258.514832
271.087341	427.246674
276.149719	104.411499
286.110565	17935.767578
287.122955	60.309017
291.092102	41.908657
296.152557	36.267773
332.131927	3196.128662
332.167267	39.931835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219046
PEPMASS=483.002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=391210-10-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)
INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219046
SCANS=7563
57.034168	15.681454
60.045261	58.46249
90.05687	96.787369
201.040421	61.649178
217.056381	35.698044
221.047806	90.080086
229.030884	32.499767
249.03949	12254.272461
249.058487	66.618431
251.147293	12.199954
375.943787	947.911987
375.966248	29.774967
391.960297	18.679255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219047
PEPMASS=504.984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=391210-10-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC(O)CO)c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)
INCHIAUX=SUDAHWBOROXANE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219047
SCANS=7564
115.037659	114.052711
413.943512	56.042686
504.982666	379.64212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219048
PEPMASS=418.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=latrunculin B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2
INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)
INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219048
SCANS=7565
20.558485	11.0
24.556389	91.0
31.61631	11.0
37.705593	11.0
39.024643	128.0
55.054268	78.0
55.16153	11.0
57.035355	115.0
64.918282	11.0
73.894737	28.0
81.07206	92.0
82.976646	11.0
83.088272	117.0
87.093842	137.0
87.753189	23.0
90.792191	11.0
95.049164	74.0
96.088608	89.0
96.883118	11.0
97.06562	106.0
99.045395	103.0
99.081352	129.0
107.086365	104.0
107.348198	11.0
113.059013	90.0
114.069939	11.0
115.55761	11.0
120.236832	11.0
121.729401	12.0
123.079536	97.0
125.094994	21.0
125.100266	112.0
139.073715	125.0
147.083557	11.0
153.088425	90.0
155.020264	11.0
159.257034	11.0
161.077759	20.0
196.10173	41.0
219.579666	11.0
245.115372	164.0
247.134964	73.0
253.061234	11.0
255.164322	89.0
301.104889	77.0
325.038666	11.0
348.860138	11.0
354.175232	65.0
358.138123	113.0
361.200134	30.0
361.421051	11.0
393.789032	11.0
399.930878	34.0
400.152374	171.0
404.608704	11.0
418.161774	306.0
418.17569	75.0
418.284882	71.0
419.21051	104.0
439.9086	11.0
456.69458	11.0
458.01123	11.0
465.937408	11.0
549.719055	11.0
564.129333	11.0
570.75885	11.0
590.116333	11.0
602.712158	11.0
646.925781	11.0
676.774963	11.0
702.610107	11.0
711.295898	11.0
734.605164	11.0
759.865173	11.0
812.220886	11.0
942.225464	11.0
1126.711182	11.0
1166.443726	11.0
1248.439331	11.0
1252.815674	11.0
1293.133911	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219049
PEPMASS=378.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=latrunculin B [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(=O)OC2CC(CCC(C)C=CCC1)OC(O)(C1CSC(=O)N1)C2
INCHI=InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)
INCHIAUX=NSHPHXHGRHSMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219049
SCANS=7566
26.866037	97.0
42.035702	102.0
43.018017	331.0
43.054977	105.0
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50.01622	113.0
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55.055653	301.0
65.038551	97.0
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71.990051	122.0
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76.713097	123.0
77.038864	1014.0
79.055031	1000.0
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80.050049	202.0
81.069969	1709.171387
82.065132	306.0
82.080627	103.0
85.064056	79.0
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91.054428	1223.0
91.060265	135.0
92.053619	94.0
92.976624	124.0
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93.070053	1403.395996
93.074623	447.604034
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100.021576	114.0
102.000984	102.0
103.054222	333.0
105.069344	1852.0
107.048988	239.0
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108.082207	305.0
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111.080421	749.529236
112.021851	179.0
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119.048035	106.0
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120.078506	241.0
121.030342	108.0
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123.07991	747.0
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127.978233	321.0
128.018158	217.0
129.069885	460.0
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133.065674	245.0
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140.01622	246.0
140.02179	105.0
142.03241	125.0
143.073151	98.0
143.084412	212.0
143.255432	108.0
144.178024	96.0
144.876633	103.0
145.063858	112.0
145.071426	100.0
145.102097	319.0
146.05867	108.0
147.079742	83.0
149.038589	116.0
150.091751	171.0
150.102722	115.0
152.017624	103.0
153.067047	77.0
155.084793	105.0
156.011322	108.0
156.054474	133.0
157.100006	118.0
158.060165	120.0
159.117599	177.0
161.096375	114.0
161.131851	652.0
162.055969	240.0
162.125961	143.0
164.053467	112.0
172.110947	144.0
174.037964	112.0
175.1129	71.0
182.024673	219.0
185.132523	262.0
187.114227	168.0
189.125854	200.0
190.121109	321.0
199.148331	156.0
199.152481	123.0
204.047897	113.0
205.087967	117.0
207.134674	237.0
219.11676	129.0
222.093353	116.0
232.078125	691.0
250.091797	118.0
263.166595	116.0
270.18634	104.0
283.190552	103.0
291.193146	127.0
359.253601	96.0
377.22934	150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219050
PEPMASS=376.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GMIZZEXBPRLVIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016219050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219050
SCANS=7567
44.04974	169.992981
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68.048531	112.137939
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158.068329	110.082832
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197.080841	143.465424
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212.105606	181.834335
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228.111664	4708.107422
239.10614	492.061432
240.111816	20432.404297
240.137848	56.179359
241.078995	23.472446
241.56926	20.334503
242.126053	339.379486
252.013321	131.465424
253.118866	453.651459
254.127609	2821.706787
263.998413	288.903137
265.119446	224.400131
266.128845	1017.021729
267.134796	3555.695801
268.131378	282.722168
270.158112	288.444733
279.022064	79.665497
281.150177	24.80695
282.145691	407.444733
296.161133	1103.172729
297.169434	3226.04126
306.021698	227.344681
307.031128	2032.565674
309.029541	662.187195
318.022247	58.493156
319.029449	1189.066406
333.047363	300.468597
335.042603	105.486137
347.015167	49.58968
347.061462	12126.105469
348.995789	10.627588
349.059418	4561.633301
374.069092	201.989746
376.088165	4895.283691
378.087006	1640.290161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219051
PEPMASS=529.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Razaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OFJRNBWSFXEHSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219051
SCANS=7568
29.385448	50.085289
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69.044579	166.119797
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130.028305	135.234238
131.058167	142.796021
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133.030014	54.399117
133.040512	432.722443
143.060028	301.733704
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150.060318	88.3489
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170.070175	78.27224
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174.058823	317.1138
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185.035095	14.711036
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191.058304	62.817127
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204.056961	1038.803345
204.065079	97.636208
207.03685	88.749733
216.056702	1163.190796
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225.028015	86.386749
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247.042007	44.106514
253.021194	1114.218506
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280.030975	92.192238
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281.063354	78.017143
295.042633	488.726685
307.043854	797.630615
321.058075	119.934029
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404.085297	28.547848
430.091034	134.377945
437.095581	164.247986
444.100739	305.123169
447.07843	352.611725
455.084534	238.097061
457.103699	2610.710693
458.110565	59.697456
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467.086731	1161.306641
468.095978	113.191322
472.109833	119.438019
472.121277	45.88768
473.118683	81.075409
474.120453	70.752518
483.876495	19.155447
483.91803	20.104689
484.113892	25643.339844
484.141205	209.445496
485.095978	51.608017
485.49884	25.395899
485.704102	27.964039
485.897308	20.517815
486.06308	30.600115
486.103851	92.577896
486.700378	35.044781
487.050842	33.304127
529.168762	432.707458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219052
PEPMASS=290.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perafensine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
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INCHIAUX=BHHDTFRLKOTSKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219052
SCANS=7569
44.050255	93.781662
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247.12291	8563.666992
247.136826	138.276474
248.105743	15.636569
248.619476	12.900567
249.553574	10.935016
273.139679	334.60437
288.146973	61.108719
288.176727	24.549091
290.164185	1250.477539
291.176849	109.852318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219053
PEPMASS=414.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alofanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1
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INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219053
SCANS=7570
65.038528	670.337402
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182.084	2604.549072
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199.08696	540.586304
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414.100555	69.912849
414.112732	44.641418
415.07547	265.260681
416.067596	121.883118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219054
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonapofylline [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=ZWTVVWUOTJRXKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219054
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417.271851	183.414444
417.28479	19.235966
417.940887	30.316227
419.279785	50.20573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219055
PEPMASS=389.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PAFKTGFSEFKSQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219055
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391.20401	13.006201
391.223816	11.92979
391.581207	18.792189
677.895691	28.314734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219056
PEPMASS=603.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lapaquistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC
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INCHIAUX=HDGUKVZPMPJBFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219056
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342.125916	98.196869
344.141357	2423.091553
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346.140015	721.243774
348.078857	73.765282
356.072693	97.217506
358.084076	342.789551
360.0802	159.26149
362.132629	65.053116
362.151489	1575.903442
364.146057	570.885315
364.169983	114.584351
370.078979	96.368393
370.085876	236.590363
372.076111	61.646275
374.073151	74.212074
374.08371	153.538528
384.139069	71.541771
386.150879	103.127228
388.093842	217.937286
390.09024	76.869423
400.123016	70.55835
400.131958	281.950745
412.132019	1534.273926
414.120575	100.918549
416.160156	249.06517
418.139709	161.466049
418.155792	67.593834
419.177856	72.618118
424.133453	175.98027
426.131989	57.91209
430.1427	1188.505127
432.141632	369.294037
432.158508	1316.09021
437.18045	54.791348
437.187408	100.553886
442.1427	2427.244385
460.151917	4361.214844
462.150604	1551.165283
463.15686	84.533943
567.223938	186.798416
585.232422	226.973663
585.238892	145.210892
603.244202	197.779251
603.249634	81.186569
605.250244	147.388062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219057
PEPMASS=454.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15209177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1
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INCHIAUX=CHEQBQQLOQJKJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219057
SCANS=7574
33.980629	24.316893
57.070389	375.69812
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103.053146	53.161697
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123.03566	201.829987
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144.055405	214.912094
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151.091385	480.773926
156.054825	1869.821167
156.063889	284.895447
157.077393	57.324398
158.070602	1124.238037
158.081635	159.299515
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184.072983	461.044373
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238.974625	16.359369
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239.075806	50.56786
239.115829	51786.976562
239.134476	369.621826
239.266037	19.670673
239.343231	32.491882
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240.102814	112.889725
240.237045	16.946291
240.302567	13.224184
240.34874	14.54664
240.481613	11.749196
240.535355	37.332775
240.670639	28.399115
241.032272	15.668401
241.826294	37.878319
252.091278	295.737946
293.118408	66.7855
294.142853	71.971992
308.153595	124.901276
308.162292	129.322632
309.161835	130.74913
372.113434	194.319229
373.116241	54.399342
390.210815	74.490524
413.144684	106.86129
414.15036	46.792442
437.140198	35.217537
439.145599	37.878536
454.169678	1681.115234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219058
PEPMASS=518.896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZIODARONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1
INCHI=InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
INCHIAUX=CZCHIEJNWPNBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219058
SCANS=7575
35.611492	11.0
43.017632	130.0
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80.946663	102.0
110.340935	11.0
115.053833	290.0
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124.506378	80.0
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173.059937	2851.85376
173.080154	60.0
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200.859909	87.0
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265.086914	71.0
344.82254	150.0
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363.994171	75.0
372.821594	4313.339355
372.850006	68.223076
372.875275	17.0
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374.986053	56.0
376.968597	21.0
390.983459	126.0
489.950928	11.0
518.893677	812.916016
520.41925	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219059
PEPMASS=458.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3358912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1
INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)
INCHIAUX=MVGWUTBTXDYMND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219059
SCANS=7576
57.069782	118.0
65.037453	119.0
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79.053062	80.0
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123.117043	93.0
142.065216	118.0
143.071198	253.912277
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145.051605	75.0
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150.126816	122.0
150.405975	20.0
159.010391	48.0
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160.312241	24.0
162.128967	83.0
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170.058868	112.0
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171.528564	65.0
173.060303	88.0
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178.975769	11.0
181.123245	217.0
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190.122665	67.0
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207.09787	68.0
227.105789	693.854858
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372.15683	124.0
396.183838	53.0
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430.202362	236.0
457.34671	86.0
458.193512	82.0
460.287018	12.0
622.030029	11.0
917.19635	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219060
PEPMASS=332.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dau 6285 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)
INCHIAUX=HKBNGEJJECJLOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219060
SCANS=7577
37.007355	59.075516
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41.038986	372.056305
42.03413	176.26123
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51.023277	461.550079
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55.054581	594.257507
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65.03878	999.371399
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81.069237	207.509109
82.065163	2230.063477
91.054176	10053.998047
91.063011	180.026993
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122.095627	215.005493
124.112244	25702.662109
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142.121399	148.014984
150.044067	48.492565
163.050461	532.415833
165.065903	527.556641
317.138519	131.453156
332.160217	14145.206055
332.179657	48.71632
333.562225	18.428011
334.035706	34.537479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219061
PEPMASS=331.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bestatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=VGGGPCQERPFHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219061
SCANS=7578
67.054276	311.312836
77.038269	223.040451
93.069962	316.163513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219062
PEPMASS=309.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bestatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=VGGGPCQERPFHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219062
SCANS=7579
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132.081161	820.472595
132.101608	239.285065
133.064926	1981.148804
144.080017	133.820755
144.101746	2494.52002
150.091278	1074.414307
161.059128	164.645645
172.075378	316.290344
196.096725	182.154816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219063
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hesperidin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219063
SCANS=7580
85.029442	311.894531
153.015625	250.1017
177.066376	49.510193
303.087677	780.036255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219064
PEPMASS=633.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hesperidin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219064
SCANS=7581
325.065887	97.925613
483.11145	55.187328
633.18103	808.253296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219065
PEPMASS=293.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mabuterol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1
INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219065
SCANS=7582
54.684296	11.0
142.980225	11.0
423.030487	11.0
944.509155	11.0
1070.083252	11.0
1112.627319	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219066
PEPMASS=311.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mabuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1
INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219066
SCANS=7583
39.023056	372.043396
41.040054	676.310852
57.070095	5735.011719
57.078712	179.422165
105.058487	155.850693
116.049515	1452.555664
122.999306	132.711075
127.034904	133.878036
131.060974	664.353271
132.067993	4640.426758
132.084198	67.951828
133.082214	106.930687
134.039902	441.513733
140.02449	127.271271
141.0448	295.534576
142.065216	19.91493
143.005966	125.781685
150.009155	267.069
152.026657	100.797745
153.013641	126.356339
154.046265	1330.226562
161.050507	304.142944
161.057434	202.46875
162.057495	781.894104
164.031189	86.253616
166.046448	226.199066
168.044281	589.127563
170.01622	955.653503
174.052307	602.158875
176.007477	278.938538
181.056488	5088.830078
185.043427	117.001595
186.050705	218.494354
190.022797	2032.516846
192.01918	92.542534
197.028625	2025.245605
199.023407	176.130066
200.006775	634.240295
201.062958	3084.425781
202.071167	9091.722656
203.067841	119.80114
208.013092	181.438217
217.034027	15809.513672
217.048645	81.947044
218.889908	34.253616
220.014175	208.889175
235.04567	236.391632
237.039642	19013.771484
238.719086	48.101128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219067
PEPMASS=390.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ilginatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1
INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)
INCHIAUX=UQTPDWDAYHAZNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219067
SCANS=7584
42.033508	80.090309
52.017994	196.913254
69.044853	874.755127
75.023972	53.736843
77.03875	2687.385742
78.032791	68.294426
79.028946	1781.431519
79.035797	35.25161
83.060249	70.622719
92.048538	49.443886
93.044273	66.549614
95.031448	131.712616
95.050163	128.503113
96.055702	1047.817505
97.044418	335.53006
102.046082	149.165054
102.96579	41.235332
103.054253	23006.800781
103.065575	224.185638
103.348068	17.674904
103.570976	13.612478
104.071892	51.755295
104.155708	18.121229
104.191093	20.127405
105.045082	583.48407
106.041512	38.424534
107.060661	63.028614
108.054741	17.275663
109.050621	65.802086
117.044243	33.437153
119.060532	850.762024
120.055237	54.139786
121.044983	334.159241
121.051552	187.296646
123.035149	11.317541
123.044212	74.288376
123.060471	33404.761719
123.074776	220.613663
123.087051	17.807867
123.696861	18.266331
123.772423	19.239943
123.899406	21.611027
123.970894	16.997705
124.009163	12.396594
124.498619	11.549898
129.045074	97.460922
131.059967	19.833109
132.056061	331.258545
144.056458	68.928116
145.049927	81.681122
145.053101	157.969742
145.059769	72.702019
146.071472	501.884521
155.621552	22.811733
156.055862	233.05072
158.058472	410.4328
162.089615	50.628414
171.066803	14.872378
172.073563	75.383385
173.08223	2115.789795
174.091141	71.033485
183.06662	52.192261
189.100739	84.298958
197.085068	26.935173
200.093002	192.856232
211.084091	23.432568
213.101181	67.929573
224.091675	79.570801
224.100021	22.939814
226.106857	55.294926
239.102051	76.326027
241.11821	137.122513
251.09259	39.0882
251.104935	1716.10376
252.12532	15.33633
266.115265	519.688538
267.110901	34.18951
267.12384	187.837479
267.7453	17.926649
267.799286	36.860413
268.130493	17286.386719
268.145477	36.983475
268.150787	88.156776
268.927063	15.523737
269.147156	11.893482
269.249359	10.005768
270.131531	63.560421
275.126801	32.514626
275.130157	20.445761
294.146484	189.741608
353.15271	49.174091
370.175934	462.25061
390.179871	175.196579
390.186615	279.440369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219068
PEPMASS=296.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dosulepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CSc2ccccc12
INCHI=InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
INCHIAUX=PHTUQLWOUWZIMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219068
SCANS=7585
42.03339	37.644943
44.049164	88.548813
44.979424	1103.428101
44.987411	91.399529
46.066643	78.152786
58.065414	2350.597168
58.069649	150.426132
58.995148	233.082825
65.038857	190.795135
70.064796	149.889755
77.038246	290.994934
79.054459	171.166504
84.080795	211.03714
91.043663	54.063763
91.054161	5731.945801
91.063103	17.826818
97.010719	90.093521
102.04612	96.058609
103.05526	247.374435
105.06945	60.084908
115.053993	3570.491943
115.065598	112.176559
117.069901	4852.088379
117.07917	55.033371
121.010345	122.317169
123.026047	2639.025391
123.036064	27.272947
127.053146	163.802155
128.062561	577.00238
129.069687	788.078735
134.020752	86.651665
135.026276	397.808929
135.030746	45.668468
140.061508	122.352776
141.069534	1287.803711
145.065002	31.557076
146.995804	25.100204
147.026077	2326.727539
159.027924	124.043983
165.06955	1563.984863
165.08049	18.491785
173.042023	773.557312
178.077026	1865.879761
178.086441	17.880642
179.084961	915.357849
190.076294	159.03421
191.085159	1543.764526
197.042969	100.694031
201.065277	46.017288
202.077621	1339.267212
202.094727	37.406693
203.085205	3181.679932
203.10585	66.852509
204.095245	135.70488
208.034622	207.264603
209.041824	1596.809204
210.06131	10.932188
211.036118	19.442463
211.527466	17.882483
215.08577	130.274811
216.083954	22.23827
217.100922	3137.262695
217.121826	66.818306
218.10881	8251.561523
218.117462	46.599854
219.136536	37.204998
221.041473	2055.277344
221.051483	71.991341
222.087509	81.085709
223.043655	21.060432
223.057251	7339.259277
223.067398	21.912743
223.313766	15.691257
225.050095	45.030605
225.073273	3625.358154
234.047897	294.507507
235.057571	776.380676
236.065231	1738.045532
236.0746	97.691711
249.071823	217.945602
251.083008	29.5952
251.089386	1926.009399
251.100815	56.790447
252.08252	95.72216
296.146484	1420.223267
297.143494	51.898991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219069
PEPMASS=432.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219069
SCANS=7586
197.081223	23.790848
212.03923	54.258343
226.081711	29.31712
227.087402	43.234482
228.032257	308.445038
228.03804	29.349037
229.040787	626.039001
229.049088	26.883802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219070
PEPMASS=410.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219070
SCANS=7587
55.018482	119.453537
71.990135	2020.078979
77.037048	124.944969
89.005447	140.952835
91.053452	248.391113
103.054138	715.792786
116.050293	106.062866
117.05323	77.312622
117.058884	293.564819
118.066078	591.429138
121.011436	256.960663
128.049377	180.488449
130.064926	16723.443359
130.078705	233.839264
131.011139	74.643898
131.061157	154.291534
134.060272	122.39209
143.062866	55.017162
145.078094	40.858627
148.021454	456.985809
148.076843	67.218239
149.029999	42.306232
156.066437	305.071625
157.075699	1026.008667
159.091904	597.168396
162.036545	1262.286133
162.05098	61.592472
166.0298	54.604843
174.02507	405.852722
176.069763	41.98724
185.106339	49.755859
189.047729	17239.900391
189.063599	132.234238
189.284088	20.576097
189.975433	25.945013
191.0439	350.179718
204.103699	143.783478
206.050552	138.452408
207.058517	21482.916016
207.074738	158.697418
208.012009	22.21969
209.053528	326.148682
209.077637	47.692181
217.082809	116.652954
219.05957	60.465443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219071
PEPMASS=532.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219071
SCANS=7588
30.041027	11.0
70.067093	154.0
99.092972	88.0
256.245117	11.0
296.141083	204.0
418.176361	73.0
532.259338	11.0
533.267151	91.0
533.292542	40.0
575.852234	11.0
579.612183	11.0
1031.715454	11.0
1287.690674	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219072
PEPMASS=554.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219072
SCANS=7589
554.21991	80.869255
554.241699	1288.075562
556.235535	100.19445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219073
PEPMASS=453.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219073
SCANS=7590
39.024239	82.452431
41.039097	344.81665
43.054668	523.294006
68.013451	218.387756
71.04911	3206.937256
71.05722	136.290405
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89.038376	48.425449
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94.065659	464.161591
104.049019	117.107689
106.065331	3099.878174
107.035141	20.91173
107.061134	37.532631
108.084244	109.451187
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115.052681	34.707153
115.057777	44.849667
118.064888	381.968781
119.047836	24.237169
120.043091	80.478172
120.081055	60.895309
121.05426	29.623535
121.073349	111.063293
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124.075447	1235.269043
128.049301	187.549088
130.065659	331.996277
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131.060654	28.897604
132.044464	1206.636963
132.067657	413.524323
132.083618	42.200794
133.014526	58.532265
133.064056	36.422234
133.076736	32.056133
134.060349	285.904266
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136.075897	1261.288452
143.058105	46.760857
143.076996	85.999283
145.076569	616.805359
146.061035	460.477875
147.054337	92.378128
148.062881	522.437195
148.076065	114.263756
149.046371	87.996819
150.054916	952.082153
156.045151	50.985615
158.047119	81.94249
158.060135	97.038597
159.029404	71.074211
160.06395	293.777283
162.055389	909.757385
162.063553	13.976307
163.085709	487.98288
167.081238	76.947578
171.054932	109.419762
172.039856	160.035202
173.070663	1112.009277
173.08255	47.537975
174.045013	38.026409
174.055542	84.574287
175.05014	79.205658
176.033951	1054.032959
184.066406	60.043503
189.064957	152.39653
190.073608	468.116272
191.080963	3391.066406
199.050766	184.091476
201.06633	359.674957
202.052856	13.509288
204.08551	41.099152
208.063538	27.026966
216.053314	81.496109
217.046844	48.336296
217.060669	1778.882812
217.073898	34.000607
229.059814	254.786575
249.105103	49.498291
251.119904	79.520157
259.086365	55.151848
262.071472	58.756428
264.087067	14.868661
267.112579	1602.711548
267.119263	10.857175
268.111328	12.801101
277.090088	17.65905
277.096893	523.198975
279.113037	483.169586
293.111328	90.868835
293.122223	27.04196
294.123444	381.665161
294.132385	26.987127
295.106812	65.175789
304.109955	52.438511
305.08902	77.084251
320.102051	44.53249
322.11911	1982.595703
322.140686	18.166311
355.137207	37.770042
365.124115	166.680267
365.131927	22.763205
383.134857	52.901581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219075
PEPMASS=475.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)
INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219075
SCANS=7592
43.01746	60.044044
55.018047	168.896088
67.054924	61.069351
69.071213	35.701492
73.028351	389.625244
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79.053192	30.056107
81.070541	112.658073
83.048637	59.599388
91.054276	170.948227
91.059616	18.57435
93.070427	93.035194
95.086304	73.851952
101.023758	986.584045
103.055481	65.319069
105.069542	292.316895
106.972939	22.834095
107.04911	25.87952
107.08548	258.543854
109.064407	43.897438
115.054192	63.596901
117.069717	67.77401
119.085312	165.955887
121.064758	334.066956
123.080444	25.210402
128.063324	35.995594
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131.086502	46.433064
133.065552	61.935757
133.099945	63.762787
135.080475	1192.222778
135.115524	20.873631
137.098083	31.795153
141.066528	22.404346
143.08728	48.569611
145.063736	87.818123
145.101562	128.711853
147.081039	184.147781
151.078064	34.639805
157.099045	35.128784
157.102875	15.003853
159.080185	178.712036
161.095795	722.829712
161.104019	51.796726
161.11586	30.273714
161.131958	39.671658
165.087646	46.399059
173.091293	42.988079
173.097183	159.18634
175.113327	43.40712
178.080002	12.236422
185.095993	346.090759
187.112076	194.119278
199.110138	43.013031
207.117554	41.546955
209.098007	32.267834
211.111526	273.387451
213.129517	76.823242
223.111649	112.150475
225.12883	115.680733
227.143951	27.571262
231.138962	23.725992
235.106705	33.008629
235.121979	42.194557
237.128265	38.530972
238.131195	63.733799
239.144806	58.979214
245.09404	15.894156
246.10434	60.788849
249.12439	27.911489
249.130798	34.175213
251.142746	166.26442
253.159531	459.955261
261.132507	35.618458
262.136536	56.463398
274.133301	41.475178
279.139465	65.871803
279.167206	14.637404
279.172852	88.805336
293.189056	82.920006
297.149933	53.215668
303.175385	100.449707
321.189056	132.836334
339.198975	66.495903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219077
PEPMASS=389.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219077
SCANS=7594
39.02309	208.437012
41.03854	209.076477
53.039272	51.051208
55.054367	411.225616
57.033848	133.685776
65.038132	147.780624
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81.076721	75.731735
93.07135	72.969994
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107.084602	277.460083
109.101303	14689.708008
109.110115	147.774857
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111.116524	177.985382
115.05394	53.464748
116.063255	248.984528
119.086235	267.473785
121.1007	62.410278
130.063354	89.712585
137.096146	2044.550537
147.023849	26.262447
149.029114	122.460739
149.042465	428.631683
154.122162	104.083427
155.106766	1053.022339
162.036957	6718.978516
162.046478	112.050385
163.044144	863.873413
163.05542	99.739677
164.034393	98.776802
166.122437	99.186096
176.054123	388.01297
188.05275	704.19104
190.068726	2958.850342
192.060349	30.930901
194.153702	27.532301
207.094818	9969.040039
207.111923	69.512749
207.478928	15.975261
209.093094	116.198318
215.064499	119.503479
233.073669	1483.921997
287.159882	44.644428
343.152863	77.776443
343.170532	165.504517
343.183899	14379.027344
343.206238	83.352707
344.171356	119.039177
371.177887	2064.040771
371.203033	39.316788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219078
PEPMASS=513.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)
INCHIAUX=DKMACHNQISHMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219078
SCANS=7595
42.034069	351.87381
44.049477	198.28775
60.044838	82.498283
77.037102	55.74147
78.045639	67.602623
79.054329	126.074013
80.049049	47.762863
91.054245	792.961914
103.055473	74.663033
104.062035	70.188171
105.070457	211.702652
106.065178	14246.726562
106.074089	176.785431
106.080574	58.399323
107.049164	303.376465
107.085518	49.469242
115.053825	275.819122
117.056458	56.575386
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118.064835	390.051544
119.0476	55.645756
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120.069908	50.26614
120.080849	23766.90625
120.094238	45.979458
120.096016	116.253014
121.064529	360.002045
121.076241	114.611183
128.060532	53.167797
129.069458	118.673637
130.065033	81.746162
131.050049	91.578613
132.055481	57.396233
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133.06459	350.190643
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311.146057	263.888916
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318.122528	71.435585
329.135162	165.487442
331.14975	333.282806
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333.109772	87.963577
334.11795	1271.873657
335.113556	57.441254
335.1297	62.249439
336.133881	673.80835
337.141785	52.766785
347.129272	52.582691
348.133606	929.946716
349.140625	3892.531738
350.135193	123.706505
350.14035	309.954895
351.158203	388.995697
363.14212	75.18631
364.152618	534.920471
365.160095	9387.146484
365.176605	123.819946
380.184753	153.321426
425.174316	47.721844
437.171387	81.785309
439.189697	52.390606
442.172699	49.836857
454.199158	5160.555176
456.193604	46.991619
457.223511	91.669571
462.188477	97.12899
465.168427	61.977646
482.193817	311.829956
513.236267	1742.795044
513.25592	56.691177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219080
PEPMASS=470.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VLX1570 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1
INCHI=InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2
INCHIAUX=SCKXBVLYWLLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219080
SCANS=7597
42.034485	48.611767
55.017956	2414.572266
59.060699	704.191223
80.051338	87.823532
133.045227	165.983948
148.065338	127.884804
154.030807	118.947838
157.063614	77.588379
163.041504	174.716599
180.044754	13.865576
191.072678	64.49366
194.024704	89.28112
197.081161	60.791737
206.058426	35.476727
237.06633	452.686096
249.055786	35.864964
249.067886	278.351166
306.110138	49.452484
352.104004	53.226509
387.075592	75.066078
387.079346	157.283997
387.100952	84.503441
398.094788	123.8386
416.108551	59.464027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219082
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219082
SCANS=7599
43.018166	804.854797
44.979198	69.343803
56.049683	5528.862793
56.05492	191.370972
56.523285	26.852375
61.011078	3358.180664
63.007427	66.057884
74.023346	159.08284
84.043488	97.739563
85.028709	166.350891
87.025475	746.335999
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98.059113	78.613174
102.054749	292.202301
104.052887	6003.084473
105.069817	1256.886841
106.049484	132.72226
110.059998	402.547424
115.054199	332.962799
116.061783	1039.385132
119.086189	136.457367
128.063339	161.881409
129.070068	1216.678467
130.085785	311.75
131.085648	15509.62793
131.097305	103.771591
142.078964	121.105362
147.079514	303.842041
156.069489	60.407848
159.069809	121.94268
159.080765	22452.173828
159.09256	336.978271
161.062897	1469.620239
175.057602	179.709229
178.089859	2345.879395
184.099106	94.078735
193.068008	6420.467285
193.083954	37.864285
203.08931	189.668427
219.086472	105.738625
248.109818	767.594849
260.127533	84.58004
288.159088	498.494873
294.117218	210.643692
322.147491	920.5495
364.157288	84.982857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219083
PEPMASS=450.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219083
SCANS=7600
38.963551	536.0
143.356064	11.0
237.087357	11.0
289.070587	37.0
387.138947	59.0
966.51123	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219084
PEPMASS=357.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocoumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
INCHIAUX=XEBSDNCEYSPGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219084
SCANS=7601
55.018135	195.835129
55.057392	119.634087
77.03862	4724.036621
79.054413	6504.71875
91.054535	516.555542
93.03392	585.764709
95.049713	597.482544
103.054314	1076.307617
105.045273	161.938416
107.049072	16488.232422
108.062866	117.946884
117.070099	170.298798
119.048668	162.337891
121.027985	4892.915527
121.037216	131.178894
163.040161	53.91626
175.039017	35838.546875
175.051117	79.493645
177.357361	26.117302
189.055649	193.384171
217.085419	2807.802979
357.262482	158.782013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219085
PEPMASS=379.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocoumarol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
INCHIAUX=XEBSDNCEYSPGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219085
SCANS=7602
29.55748	11.0
69.070198	107.0
73.066559	229.0
85.650757	11.0
107.085518	98.0
128.062698	55.0
152.061218	88.0
167.532776	11.0
303.147675	11.0
482.084229	11.0
696.060547	11.0
952.306091	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219086
PEPMASS=442.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1
INCHI=InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3
INCHIAUX=DBZMCSVIITXLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219086
SCANS=7603
52.0191	194.415924
63.023045	356.484955
76.017601	149.469666
77.002419	437.575165
77.038483	5755.29248
77.04657	69.369156
80.049965	787.971497
89.03791	210.033722
91.018166	644.714661
91.052536	181.631546
95.049156	178.472443
101.038338	92.683884
102.046112	714.7453
103.054115	20865.158203
103.06385	209.418716
104.049744	1663.234985
104.070427	78.051643
105.045135	258.673462
107.029884	497.298035
111.99469	529.401306
114.011459	101.526863
117.04525	524.071594
118.065605	90.206573
119.074493	531.924011
122.036697	134.804199
122.042839	199.092514
123.023529	738.744202
123.03643	132.629456
128.049698	1885.877441
130.053421	90.685272
130.064835	37216.546875
130.079132	299.017426
131.294022	28.157017
135.055038	153.049561
139.001038	1023.459229
145.075912	3478.357666
148.020981	328.039124
155.967102	842.480774
157.076096	226.308472
158.059708	36371.367188
159.019043	28.314728
162.037064	2031.895508
184.058304	101.10746
219.024704	95.261696
224.084457	152.634323
235.062088	48.68388
240.071243	82.736916
241.051468	126.949745
242.05983	1527.779663
244.052261	171.157013
244.059723	265.705383
251.09787	6192.735352
251.122925	78.316116
275.0224	63.365677
275.040771	9732.619141
275.056274	116.997215
279.09314	5242.702148
279.109467	78.214226
303.033234	711.714172
305.03479	133.629456
312.073456	528.391968
349.077637	115.312645
363.089783	83.159798
364.101349	9276.067383
369.060547	248.991653
396.073364	430.150055
424.068024	18296.429688
424.095551	152.715027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219087
PEPMASS=309.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bestatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=VGGGPCQERPFHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219087
SCANS=7604
41.03854	92.793076
42.034912	284.456757
43.019459	35.272041
43.055271	485.84494
44.050499	1584.257812
51.023937	137.062073
55.018028	592.539856
55.054852	88.906662
56.052235	204.847641
59.052628	102.177292
64.653816	44.024723
65.039238	483.164978
69.0709	630.968872
70.029251	1173.752075
74.024422	479.614014
77.039238	4474.65918
79.05471	1226.973999
84.081154	95.709709
86.096954	8538.964844
88.039001	319.251434
91.054787	14800.110352
93.070267	6459.431152
93.078888	159.156342
94.064682	264.698547
98.025078	139.133331
102.04702	495.973633
103.054703	28402.205078
103.06559	565.166138
103.625572	38.440239
105.046921	112.709145
105.058525	192.81694
105.070213	4818.378418
115.054802	4651.594238
117.070709	815.481079
118.065903	1186.983276
120.03624	56.182629
120.081345	108677.414062
120.094398	1728.94751
120.399086	249.345169
120.405975	219.085236
121.077789	584.228333
121.253143	32.945236
121.474297	40.761391
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130.085526	99.481857
132.08139	1556.543579
132.102661	458.759796
133.065094	3032.907471
144.081345	116.624451
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150.090103	987.801941
160.07605	111.083092
172.075623	321.665497
172.095306	179.004303
190.106812	139.309479
200.14357	193.104553
228.137268	193.88913
263.175476	110.100388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219088
PEPMASS=529.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Razaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1
INCHI=InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
INCHIAUX=OFJRNBWSFXEHSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219088
SCANS=7605
25.080524	39.526642
42.034336	96.002991
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44.050438	67.400146
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179.061523	229.309464
183.041168	58.136742
186.041992	76.889153
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487.492889	14.399402
527.147644	35.433689
529.166321	133.818146
529.176819	213.210648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219089
PEPMASS=390.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ilginatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1
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INCHIAUX=UQTPDWDAYHAZNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219089
SCANS=7606
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269.16629	13.055809
269.221954	22.117714
294.146759	220.320007
370.177246	528.690613
390.179535	279.738342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219090
PEPMASS=290.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perafensine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
INCHI=InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
INCHIAUX=BHHDTFRLKOTSKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219090
SCANS=7607
43.055569	80.472404
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290.165771	1075.834717
291.157318	47.240021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219091
PEPMASS=414.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alofanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1
INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)
INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219091
SCANS=7608
52.033215	52.599213
65.039474	598.481262
69.070763	14.551682
75.023811	370.17627
76.031578	468.564606
79.042686	54.83625
93.033424	58.253742
103.018326	183.738617
104.025558	821.5578
104.050735	106.184944
105.034378	98.306175
118.067162	41.853676
121.028748	1498.745361
121.035454	21.233356
121.041023	13.248998
128.062714	119.56842
130.064331	101.909363
139.038239	147.775894
141.056198	149.251099
149.034592	225.087555
154.065781	326.461151
155.061401	128.366943
155.080017	32.986427
156.080368	371.200562
166.066559	138.9207
167.060013	200.970551
168.067276	435.328339
169.087936	572.061096
171.093109	698.288879
172.076065	208.874359
181.076385	934.283752
181.08812	53.656651
182.076645	13.000965
182.084091	3067.927246
183.030746	10.116369
183.067307	67.355202
183.082199	73.960464
184.062714	75.604698
184.990891	308.754242
195.075577	58.714638
199.086868	619.981018
211.075867	16.550142
212.081619	10637.611328
212.094482	119.578133
212.999146	12.402671
213.005264	10.173479
213.081543	24.033833
213.097	81.600388
213.224701	13.056654
228.07283	63.5065
228.080536	41.060158
229.059204	195.870941
229.084839	11330.322266
230.076462	199.492889
244.089294	22.25276
249.032303	90.708839
257.107422	42.282829
258.117462	145.457993
259.114929	76.449341
260.096252	44.850792
268.083038	25.577412
269.081635	53.635235
272.115753	46.672459
284.093201	63.909874
285.099792	155.614563
288.110901	156.078613
303.11145	522.64093
304.108002	99.036812
305.125214	59.107697
330.088684	183.631485
332.102722	227.084106
367.075256	113.178963
368.07373	32.47961
368.083954	429.972656
396.064026	3581.786377
396.087952	16.752867
396.129211	29.748568
398.059814	15.412592
414.075104	2253.564697
415.065857	27.315342
416.073853	20.206383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219092
PEPMASS=389.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galeterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12
INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3
INCHIAUX=PAFKTGFSEFKSQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219092
SCANS=7609
55.055195	228.603943
67.055153	288.237457
69.069954	85.009956
77.038696	279.892426
78.047295	379.065643
81.070251	338.302063
91.054787	1662.520996
91.060898	44.657482
93.070305	589.749573
95.048988	89.125977
95.086296	209.829178
103.055084	96.228165
105.070358	1024.400269
105.077545	55.300461
107.086006	620.869507
109.101608	60.791496
117.070061	666.959839
118.052742	502.515778
119.060287	2581.184326
121.103874	81.570465
128.063293	41.497543
129.07019	221.740433
131.060684	57.976059
131.085876	472.005157
132.069061	59.858307
133.100433	312.980591
133.11055	52.745941
143.084686	304.437653
145.078842	20.247925
145.103043	242.150955
145.113403	14.324404
149.297913	11.907605
156.09079	52.854546
157.102066	179.630875
157.108322	57.685688
158.082169	47.17165
158.110352	21.848753
159.092941	64.517464
159.117264	204.603577
167.086517	113.812881
170.109375	60.517551
181.101059	34.59425
182.084808	109.14521
182.108429	97.14119
183.094376	54.816212
183.113998	129.594101
184.185165	10.365904
195.091782	929.984802
195.107513	39.370125
197.107697	335.331177
209.107117	443.909271
211.124222	72.667305
221.104492	48.425049
223.120773	28.575174
223.147858	71.136864
235.124161	61.147655
345.236481	44.794846
359.209473	70.747383
373.223114	78.753784
374.234436	620.025574
389.009796	20.507994
389.068024	25.880692
389.224823	38.191822
389.242218	20.408106
389.258423	39864.089844
389.281372	257.767029
389.293213	12.42688
389.840424	11.648002
390.619995	26.384428
390.753906	29.050768
390.88205	20.131603
390.911011	11.07744
390.925598	32.298565
391.424072	10.436336
391.806671	15.617947
391.909698	23.258821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219093
PEPMASS=454.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15209177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1
INCHI=InChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3
INCHIAUX=CHEQBQQLOQJKJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219093
SCANS=7610
57.070694	852.70874
109.045532	1795.211914
131.059891	1550.11145
157.063324	1028.698975
159.082535	102.48555
170.070435	304.957947
185.080093	120.493805
197.082077	3112.022949
197.09462	829.342712
198.090286	16971.474609
198.10434	410.351196
211.097382	937.466431
215.051208	377.628479
222.090317	1978.072021
224.094101	1571.730469
238.108459	15028.725586
239.116394	38907.082031
239.135361	315.192474
239.549988	20.037151
239.670319	36.21801
239.895905	43.259289
240.329712	31.724201
454.170593	1379.247925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219094
PEPMASS=357.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocoumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
INCHIAUX=XEBSDNCEYSPGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219094
SCANS=7611
43.019596	131.691269
55.019131	157.987732
77.039146	3311.396729
79.054573	3643.109863
79.064339	101.804443
91.054169	622.111877
93.034149	350.720886
95.051231	254.15506
103.054535	687.680664
105.045807	92.066422
107.041695	81.929878
107.049377	11608.287109
107.061134	99.9963
107.067116	80.6716
121.028954	4061.113525
147.044266	263.565826
153.044785	64.594078
175.039383	26501.759766
189.05275	88.375145
217.085556	1707.055786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219095
PEPMASS=442.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1
INCHI=InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3
INCHIAUX=DBZMCSVIITXLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219095
SCANS=7612
52.021393	138.910004
53.039684	274.243439
63.022804	123.292404
77.002563	502.265961
77.038765	2814.939697
77.049553	70.629875
80.049812	369.703552
89.039902	325.366089
91.017082	506.5513
95.049591	112.490753
102.046547	424.987732
103.054413	13269.551758
103.066338	84.116585
104.050209	1421.906372
104.06459	92.368103
107.030457	333.454071
111.994591	280.224945
116.05024	188.286331
117.059792	93.891647
119.07473	113.777084
122.037956	167.914047
123.023659	965.309204
128.049545	1137.049316
130.065628	22361.658203
130.079742	222.969376
130.291077	23.460127
130.974518	73.300636
139.00148	468.432587
145.076477	3888.447754
150.035629	131.77507
152.074142	12.789368
155.96344	136.705444
155.968246	340.269989
158.009216	66.198357
158.060425	31059.695312
159.07518	104.934555
162.037888	858.544128
202.03743	89.750504
235.070618	68.329239
239.06163	174.155441
241.058273	159.881561
242.060745	1498.525879
242.169327	20.065443
251.098099	5942.105957
252.004822	143.024567
275.040894	11588.869141
279.092957	4149.833984
283.902832	43.472408
303.036377	1122.847168
312.071991	1091.776489
364.101288	10422.080078
396.071045	476.350983
424.068115	18254.324219
425.6987	31.973417
425.912598	47.48671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219096
PEPMASS=518.894
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZIODARONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1
INCHI=InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
INCHIAUX=CZCHIEJNWPNBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219096
SCANS=7613
23.72002	11.0
31.096817	11.0
33.655762	11.0
53.666794	11.0
60.766502	141.0
92.022133	105.0
118.073563	76.0
145.064209	100.0
165.73172	11.0
173.061447	1207.472778
183.755051	11.0
217.932785	103.0
225.05481	108.0
246.920303	37.0
344.820465	53.0
364.01413	92.0
372.821747	2654.161621
373.85144	38.0
374.307098	12.0
375.14624	11.0
376.492004	34.0
379.218323	49.0
518.894897	456.0
519.924438	12.0
595.831787	93.0
750.385803	11.0
998.86908	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219097
PEPMASS=332.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dau 6285 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)
INCHIAUX=HKBNGEJJECJLOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219097
SCANS=7614
33.954182	25.880487
37.007336	69.228241
39.023579	284.182251
41.039692	176.672272
41.043274	62.740425
42.034554	218.374847
44.050201	711.077637
51.024368	370.470337
55.054993	419.556335
56.050198	527.36084
57.070393	63.131493
58.065697	254.054276
63.261726	58.644875
65.039345	570.69104
67.041473	199.133896
67.055031	8268.28125
67.065865	137.719254
68.050049	2042.378174
69.071083	219.578705
70.065536	1003.283203
77.03933	7925.606445
77.04953	50.381924
78.555923	25.328615
79.055511	80.297852
80.050499	265.373444
82.065666	1863.192749
82.892509	20.67186
83.08609	84.86544
91.054634	7720.10498
91.064171	183.976791
91.714745	46.612366
93.070564	18108.703125
93.081871	76.789574
93.780235	11.572673
93.798386	24.515305
94.052582	18.386726
94.066444	1178.329224
94.250427	13.047265
95.041191	14.678421
95.049309	508.605652
95.086479	2461.737305
95.092804	120.293854
95.098351	52.08139
96.081284	2509.069336
98.096718	426.124817
105.044632	94.953934
105.071098	118.142876
107.073624	94.402061
107.086128	140.713623
108.081566	824.299133
122.097351	381.291321
124.112549	24219.619141
124.124947	228.007233
124.590225	13.453788
124.845734	28.059477
125.108551	104.017822
125.192566	18.133097
136.038437	173.873215
142.124863	103.34848
150.043442	48.024666
163.049973	389.24942
163.054718	74.197151
165.06665	385.215515
191.046127	116.554581
331.881866	46.077297
332.160248	14331.246094
332.180695	145.768967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219098
PEPMASS=376.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1
INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
INCHIAUX=GMIZZEXBPRLVIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219098
SCANS=7615
42.03442	94.612961
54.035145	382.691132
70.065598	3652.775146
82.053429	184.26918
84.081635	2086.74292
93.045074	214.841019
94.066811	118.453979
105.04435	268.698792
106.065414	90.260101
108.056374	450.204407
117.033127	78.369591
120.054909	859.497986
121.076752	152.462341
133.062454	197.975616
133.077271	252.622757
147.067123	338.48053
160.074371	152.899597
162.084991	169.681335
163.08461	581.625366
170.070801	107.13459
173.081314	483.366028
183.076523	85.82357
184.074051	687.885742
198.076965	845.3255
198.092728	376.758057
213.111572	89.546021
214.109344	75.04184
226.105316	122.17643
228.111816	7340.652832
240.111969	25014.441406
240.131439	163.412857
241.066803	31.159695
254.127258	3674.459229
265.118622	252.640213
267.134918	5498.742188
277.997742	66.923981
296.162537	1867.534546
297.170166	4351.406738
307.029999	1947.419556
309.0289	583.531189
319.027679	1402.432007
321.031525	362.666748
333.044525	431.809692
335.047119	67.008369
347.061005	16040.117188
349.059509	5895.100098
376.086884	6088.658691
378.084869	1748.820557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219099
PEPMASS=311.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mabuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1
INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219099
SCANS=7616
20.92989	106.269424
41.039814	1063.770996
57.070694	6540.244629
89.039131	211.705353
104.049683	154.216782
116.049553	1294.643921
131.060745	983.670288
132.068604	5699.328125
134.040176	628.696594
141.031357	172.207764
141.044739	103.464035
143.003998	76.703712
154.046555	1059.72937
155.059036	236.544724
161.051498	1290.015381
166.539902	18.640236
168.045853	670.975098
170.017288	756.988464
174.053635	447.574371
181.056915	4469.782715
184.03685	106.634651
190.022964	2344.781738
192.01944	237.362167
197.028854	2007.988892
198.011658	82.300476
199.024246	321.293457
201.063843	3548.213623
202.071457	10122.25
217.017899	78.393532
217.033844	17398.4375
217.050919	41.993954
220.015503	289.071045
235.046509	137.387024
237.040359	21195.328125
237.057205	108.938187
238.44223	13.202277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219100
PEPMASS=296.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dosulepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CSc2ccccc12
INCHI=InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
INCHIAUX=PHTUQLWOUWZIMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219100
SCANS=7617
39.023727	71.170525
42.034981	93.611717
44.980221	1324.769653
58.065952	2321.165283
58.99577	79.640419
65.038406	46.088631
70.066811	361.106201
72.081345	60.117962
73.010376	41.321358
77.038994	128.207474
79.054489	317.292145
84.080841	391.082855
84.086693	36.675644
91.054604	5634.757812
91.065895	44.674282
91.070122	40.556293
91.721016	14.463099
97.010193	56.246925
103.054298	129.202927
105.071823	68.630951
109.063881	24.490698
115.054604	2943.311523
115.071358	90.080673
117.070229	5487.811523
119.087311	36.312073
121.01165	64.320854
123.026733	1873.320557
123.079514	30.095991
125.022003	27.724079
127.055412	52.801548
128.061752	422.889526
129.07048	1199.506592
129.07933	110.786545
135.026886	442.874329
141.070465	1080.82251
147.026642	2304.987061
152.061584	52.075691
155.06076	55.33382
159.025284	120.304909
165.069733	1684.298706
173.04187	772.48761
178.069901	99.730942
178.077652	1985.5354
182.106125	35.396759
189.070038	74.90329
190.077042	211.182175
190.082581	62.093773
191.087036	1268.693237
192.092148	1875.853638
192.113922	50.381214
192.2827	17.389023
197.043335	92.160103
200.066177	34.063725
202.077469	1391.662964
203.085144	3894.101807
203.953796	24.805964
204.142242	16.663532
205.733505	10.635822
208.035538	63.441803
209.042542	1776.623169
209.054352	36.05048
211.058823	79.602135
215.080856	138.539963
215.087555	66.815331
215.096329	13.582619
217.101379	3129.314697
218.109085	8217.998047
218.124054	26.831186
218.745056	18.839415
219.087799	15.992028
219.127274	49.930798
219.210449	12.270769
221.041519	2249.861572
221.06012	20.100471
221.881165	15.164262
222.864212	15.153628
223.057358	7033.85791
223.073257	46.573242
223.082169	26.439888
224.046555	71.960297
225.045959	27.195177
225.053833	342.41745
225.07309	3638.30249
225.139633	12.402564
234.049194	267.934875
236.065369	2040.552368
249.072769	334.911011
250.082993	93.601822
251.089111	1734.689697
296.146332	1303.046265
296.166565	35.137379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219101
PEPMASS=432.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219101
SCANS=7618
226.086884	43.655396
228.031387	188.367554
229.040192	320.849609
432.134521	26.816135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219102
PEPMASS=410.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219102
SCANS=7619
44.980556	222.420578
55.017921	139.360352
71.990974	2884.526611
77.038528	216.940369
89.006271	141.850433
89.037636	74.856812
91.053284	212.879944
100.009529	75.085571
103.054802	550.384766
104.048912	154.333694
117.057213	732.638794
118.065231	1081.977417
118.071487	81.154449
121.009796	265.278503
128.049088	38.218361
129.987442	36.765892
130.065567	22539.994141
130.076767	206.036591
130.773743	10.177304
130.983688	22.755596
131.086945	116.405136
132.083939	15.489642
134.060547	90.975243
135.025284	179.461227
146.059021	65.941566
148.022339	557.100281
148.076599	137.036072
156.067612	289.027161
157.076401	1080.357544
159.09111	822.975525
159.125824	30.20743
162.037445	1019.880188
162.088287	37.754349
174.025391	479.520813
185.104797	114.224892
189.047943	22398.007812
189.060089	125.871582
189.177658	11.306385
191.043106	666.742432
191.061844	132.935211
204.100479	95.008965
204.105576	109.627838
206.051483	217.045502
207.058594	27821.111328
207.074265	153.707993
207.972656	15.631515
208.172943	24.970009
209.055283	783.909241
217.07962	191.897232
219.057831	82.515457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219103
PEPMASS=554.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219103
SCANS=7620
64.617348	10.543508
375.401794	10.456492
411.110657	53.738953
554.240295	871.364807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219104
PEPMASS=532.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219104
SCANS=7621
44.050579	127.082306
56.050392	443.151886
58.066647	479.731598
69.058311	146.696304
70.065758	675.969727
70.076973	91.37664
72.081474	66.401047
74.060371	181.607483
79.053612	12.906478
82.065819	100.422562
84.068962	733.825195
84.080872	67.655838
86.061256	221.772766
88.07618	275.125549
88.593941	11.945683
97.077408	187.879532
99.092186	6086.158691
99.102219	58.988071
100.076393	499.127502
100.088608	96.466545
100.101913	77.793419
111.092194	321.104218
121.040916	50.07851
127.08786	184.686417
129.102982	790.338196
131.11853	224.789978
179.116409	75.774185
226.096985	78.71785
268.107971	68.865479
296.138672	1663.7948
297.146057	368.246246
297.526276	18.178032
309.146881	63.926193
312.134552	704.048706
338.186462	606.666504
339.178711	60.441753
356.20047	39.891228
360.103546	259.63913
378.110352	124.824013
378.132233	63.446575
404.163269	505.548309
404.169434	62.172962
405.15506	17.210119
420.157837	83.220581
458.184601	62.327984
488.231506	258.840576
489.222656	34.070854
489.250549	52.329159
490.21283	51.951542
514.248535	924.677979
530.730896	11.945683
532.258911	6934.241211
532.30603	16.405041
533.291077	43.84404
533.336548	11.138871
534.254578	372.670624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219105
PEPMASS=453.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219105
SCANS=7622
43.054558	191.389786
71.049858	634.418518
106.065643	625.271606
124.075043	149.495193
128.051422	106.185295
130.066666	116.565491
132.070511	120.051094
150.054062	92.047935
162.053238	119.795509
163.085587	140.616638
173.067902	181.523941
176.033203	163.603821
190.074646	137.118225
191.081543	586.699829
217.058853	139.482437
267.112152	142.539917
322.117828	397.287537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219106
PEPMASS=475.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)
INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219106
SCANS=7623
45.034405	32.781929
55.018719	217.915283
55.053246	18.49634
67.055092	61.06815
69.033356	83.894989
69.071205	70.299492
73.028885	581.627258
77.039871	50.571362
79.056061	33.266655
81.07122	65.328247
91.055084	258.398376
93.069206	169.176468
95.086578	54.636047
97.065231	90.877037
99.044037	43.526783
101.023842	961.29071
105.070915	204.27916
105.080154	34.264221
107.085808	249.039688
117.069511	98.87207
121.06559	528.669067
125.060188	26.929264
129.069077	25.030081
131.084305	90.982994
133.063446	51.352825
133.10376	46.785378
135.080627	1542.186035
144.092407	25.487316
147.082016	256.111267
149.096954	179.817429
152.059494	43.751869
157.101608	62.953495
158.072388	69.045128
159.079208	138.625153
159.093842	20.780783
161.096024	836.654846
166.096619	53.851013
169.100998	31.655966
171.081177	77.038528
173.09465	102.994385
175.074142	35.509125
175.112808	41.963203
177.09201	71.956261
185.096985	436.58139
187.110992	225.781693
189.090805	44.339233
196.082062	39.128342
197.096329	46.283112
199.112671	48.58102
201.127014	60.266388
209.094696	40.994438
211.111725	273.080933
213.091415	23.886805
213.126984	58.484619
213.132385	76.267479
222.105179	49.815784
223.110489	98.08075
225.130875	46.655804
227.142624	54.760273
236.152924	27.908468
237.126205	182.869629
239.140015	43.025116
249.126648	34.317371
249.138214	34.536549
251.14566	167.551102
253.159988	727.349243
261.123535	50.72163
261.131317	41.490726
265.158905	77.1735
277.157318	29.960077
279.13916	208.170883
279.175262	72.7164
288.153534	55.518646
303.170715	55.594757
303.17746	53.354103
311.157715	29.613031
321.185059	145.222076
322.192139	30.311449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219108
PEPMASS=457.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYLPREDNISOLONE HEMISUCCINATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)
INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219108
SCANS=7625
48.824593	11.0
64.007736	11.0
104.705963	11.0
128.962997	11.0
233.645767	11.0
249.362213	11.0
322.365356	11.0
563.675476	11.0
565.840332	11.0
691.790894	11.0
698.466187	11.0
703.306274	11.0
775.756958	11.0
784.671387	11.0
843.546387	12.0
911.327942	11.0
930.181274	11.0
1006.38855	11.0
1013.076233	11.0
1047.029541	11.0
1049.612915	11.0
1056.197388	11.0
1142.012939	11.0
1270.95459	11.0
1274.338745	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219110
PEPMASS=389.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219110
SCANS=7627
39.023594	159.529373
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53.040161	83.470261
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162.037537	5452.328613
162.052582	46.355934
162.061462	37.548862
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163.055893	25.980732
164.035263	63.082272
166.12439	97.678284
176.053375	483.342987
176.061401	29.780588
183.10202	47.472767
188.053619	836.423584
190.032394	98.702362
190.068207	2329.697754
190.083221	81.331261
194.154388	111.912025
207.054886	11.733678
207.094986	9235.266602
207.10582	27.206707
207.111984	12.444859
207.121033	30.62307
208.03653	16.044027
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209.093307	159.140533
215.063858	89.535751
222.153427	15.895323
233.074234	1583.871338
233.082214	172.576401
315.188812	38.812675
343.164856	65.782867
343.183777	12862.699219
343.196106	33.741928
343.210785	106.289825
344.173431	31.010277
344.185242	249.390335
344.199585	48.213589
344.699799	21.665358
371.179077	1843.746094
371.200134	42.805164
391.174988	11.842989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219111
PEPMASS=505.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SARIDEGIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C
INCHI=InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3
INCHIAUX=HZLFFNCLTRVYJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219111
SCANS=7628
41.039948	37.467865
55.055	1096.223389
56.049953	100.820778
58.029732	218.897552
58.0667	133.137222
65.039558	166.344131
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72.045349	131.218552
77.039505	216.227188
79.054893	978.323792
81.057266	228.58255
81.070625	2348.300293
81.084175	62.184303
83.04895	318.014404
83.086136	193.863098
84.081398	7547.476074
85.065201	1100.378662
86.100952	34.47121
91.054504	583.653748
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100.076523	80.55806
102.089989	276.944489
105.070206	1995.353516
107.08625	1922.706909
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143.085892	439.152069
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154.120621	73.36525
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187.148087	548.733276
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197.132355	243.485825
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201.163422	264.254028
203.18132	57.226711
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212.149689	66.00161
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215.17804	185.351196
225.164856	65.799583
227.182724	62.767387
239.178589	155.220245
241.193573	72.782372
253.198013	215.284668
267.209961	372.185089
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293.227509	119.080299
295.237457	161.463715
295.244293	498.067932
296.236267	27.814152
319.244843	51.117374
320.167633	47.881615
320.246246	62.846867
362.223572	47.005764
375.304443	266.646759
390.246521	222.719772
390.25827	86.632309
392.328949	178.298447
410.342712	410.272675
471.313995	93.842339
487.318481	15.055303
487.334625	1438.155273
487.363129	55.158821
505.211243	44.812706
505.345581	37829.535156
505.372192	700.950317
506.015076	21.124355
507.288727	10.824922
507.441895	19.049427
507.656677	17.034246
507.79657	21.886005
508.184082	11.500566
523.32959	67.267014
523.355652	536.19812
523.374329	18.458792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219112
PEPMASS=513.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)
INCHIAUX=DKMACHNQISHMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219112
SCANS=7629
106.065536	3142.836914
118.066742	166.961807
120.081108	6919.814453
145.067581	117.117714
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192.102524	483.85611
200.068771	201.352036
253.12381	60.361622
349.139679	811.652161
365.160095	2001.084595
365.186737	70.075279
414.198334	26.702026
454.197723	1181.779907
513.237366	214.73912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219113
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonapofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(=O)c2c(nc(C34CCC(CCC(=O)O)(CC3)CC4)[nH]2)n(CCC)c1=O
INCHI=InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
INCHIAUX=ZWTVVWUOTJRXKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219113
SCANS=7630
41.039597	155.146347
43.053883	79.855713
53.038895	122.621056
55.029606	153.496643
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418.411713	12.657924
418.436462	27.322245
419.614349	26.612722
419.791901	10.350095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219114
PEPMASS=603.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lapaquistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC
INCHI=InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)
INCHIAUX=HDGUKVZPMPJBFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219114
SCANS=7631
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362.153442	2352.77002
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384.13385	127.159058
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400.127472	512.97699
412.130707	2014.638428
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424.129364	151.942764
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442.141205	2995.124512
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460.151978	5975.811523
462.149445	2000.84314
462.168701	153.702576
567.228333	261.44577
586.239624	103.499153
603.241455	408.295349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219115
PEPMASS=470.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VLX1570 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1
INCHI=InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2
INCHIAUX=SCKXBVLYWLLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219115
SCANS=7632
55.018799	6014.970215
69.070633	121.433769
80.049309	95.566231
107.086624	110.612946
108.037888	211.111786
109.102318	106.277946
133.044296	410.755585
134.052307	1190.700073
146.053329	102.953285
147.062408	182.153152
154.030777	99.514175
163.042999	673.61322
175.078949	91.374039
177.059662	77.818153
191.074326	154.065079
203.07515	138.758423
223.090652	195.758545
237.067078	940.901672
239.11528	226.156174
249.067673	984.978943
277.099152	118.153145
352.101898	279.423065
386.094452	548.415527
387.07785	1217.183472
398.097198	288.098419
470.114471	141.39473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219116
PEPMASS=434.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219116
SCANS=7633
263.162445	100.764275
275.071198	91.010429
358.145966	223.656845
377.233948	71.922035
392.136383	173.154099
406.113678	408.933777
434.144012	4700.806641
1040.919678	10.343155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219117
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219117
SCANS=7634
20.410555	109.0
25.835052	120.0
25.843037	64.0
30.890465	106.0
34.667339	106.0
38.964329	85.0
43.018784	974.0
43.275379	56.0
44.981129	127.0
46.683357	90.0
53.040424	98.0
55.551582	129.0
56.050091	6182.0
61.011295	4199.0
61.020199	57.0
61.585861	61.0
63.005203	53.0
68.059418	85.0
68.579979	60.0
73.010376	81.0
73.029167	225.0
74.024849	229.0
74.06115	369.0
79.0597	121.0
80.051506	124.0
84.044556	65.0
85.010574	78.0
85.029396	287.0
87.026085	833.0
90.865685	113.0
91.054787	2815.047607
95.084564	129.0
99.044044	115.0
101.277596	109.0
102.055168	594.0
103.99202	142.0
104.053078	6441.0
104.066154	160.0
104.712395	52.0
105.051781	93.0
105.070564	2816.0
105.078911	170.0
105.085587	92.0
106.048965	81.0
109.083565	81.0
110.060112	64.0
111.080742	139.0
115.023315	87.0
115.056458	490.924988
116.063042	1106.335083
119.08519	226.0
120.05294	98.0
123.041527	94.0
123.079857	81.0
124.062798	59.0
124.085541	77.0
125.095314	91.0
128.923767	111.0
129.070587	1383.0
129.08432	72.0
130.087326	100.0
131.058243	73.0
131.085648	18329.0
131.094208	72.0
131.100357	406.0
132.656128	47.0
141.068573	71.0
142.079224	129.0
145.065186	164.0
146.059036	83.0
147.080475	235.0
153.469894	108.0
157.098694	121.0
159.057281	75.0
159.067184	130.0
159.080872	21667.240234
159.096039	191.0
159.10878	78.0
159.477478	87.0
160.438873	73.0
161.064529	1784.835693
161.09404	80.0
161.133911	122.0
163.113678	69.0
167.095261	47.0
172.098038	226.0
175.056992	120.0
176.731705	53.0
178.090164	2399.0
178.101944	66.0
178.120804	113.0
184.093719	62.0
191.42775	86.0
193.068237	6148.168457
193.122086	74.0
195.06636	176.0
203.090179	149.0
206.065399	113.0
208.079132	71.0
218.099762	53.0
219.077362	134.0
219.142456	62.0
231.084061	95.0
233.153885	72.0
248.109497	542.0
249.054764	72.0
250.111786	109.0
288.15863	486.692047
288.166809	379.0
294.117889	208.0
296.108765	230.584671
305.190277	75.0
318.154968	66.0
322.134186	66.0
322.148041	1583.0
322.167786	205.0
364.159698	218.0
413.288574	55.0
414.291748	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219118
PEPMASS=385.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Istradefylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O
INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3
INCHIAUX=IQVRBWUUXZMOPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219118
SCANS=7635
38.964153	43.366165
43.019051	34.124584
45.035614	14.936047
80.02446	15.944997
97.065132	10.497262
109.103012	10.035663
121.06321	25.214165
123.042137	83.070969
123.080643	25.843924
125.021881	12.596599
137.058578	30.769833
179.103195	18.572973
181.08342	18.464191
183.063339	49.408676
195.098526	17.85771
197.078918	25.05966
237.109039	11.115309
253.106003	12.687324
255.120102	68.599724
295.14975	16.197763
383.205292	18.807108
387.198608	19.453531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219119
PEPMASS=309.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bestatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=VGGGPCQERPFHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219119
SCANS=7636
70.030403	758.178406
91.054985	13079.549805
93.070541	5209.506348
103.054626	25191.921875
120.080841	85784.992188
120.238747	23.451481
121.144539	58.525162
133.064468	2567.621338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219120
PEPMASS=529.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Razaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nccn1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3c(cc2)onc3N)cc1
INCHI=InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
INCHIAUX=OFJRNBWSFXEHSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219120
SCANS=7637
21.418167	27.443068
22.058779	33.188274
41.108288	14.104721
42.036213	148.517838
42.04105	60.821571
53.256153	10.464011
56.050976	65.117683
58.004883	14.902203
58.01965	49.525528
58.047985	24.116196
58.066719	17936.466797
58.075588	183.414017
59.063	113.815659
59.158619	14.339837
69.046921	166.261597
78.034126	96.932503
81.047241	55.394669
105.045898	154.882904
131.060303	38.319122
132.04509	18.74715
133.039459	213.536331
143.059723	441.762146
149.053909	134.288712
161.049454	211.387436
163.029526	29.720421
163.067795	80.861168
170.069885	16.178253
171.056854	280.570099
171.069748	27.554457
172.052994	109.469559
173.052338	166.633362
174.064285	43.07943
177.066513	65.284508
177.070282	275.192749
179.060944	39.394054
185.020081	42.521782
188.063217	173.384094
189.069977	1134.33313
190.088684	87.671776
191.062622	71.741936
196.052505	52.351151
197.032974	68.170578
199.047882	39.910393
200.0298	42.93507
204.05043	66.778244
204.055954	690.555664
204.083008	10.157648
214.034439	25.771029
216.056686	930.22876
227.042358	91.012085
232.068985	11.508262
253.022842	921.189636
253.041702	33.199574
265.044067	81.254234
265.049042	62.95903
266.045227	42.574566
269.062195	110.858643
280.032227	155.870743
281.065247	108.91568
295.043762	440.713654
296.053802	19.171438
307.042786	424.634064
322.108246	210.597794
353.185852	12.944839
369.110657	24.797314
379.090424	30.209789
388.088409	11.007862
404.084717	39.407196
430.091766	81.958961
437.102142	71.032249
439.088257	75.243904
444.102905	308.011169
447.084351	185.574509
455.087341	153.028595
456.096497	300.30368
457.103394	2060.542725
457.123505	15.467701
457.137482	19.287462
464.108826	846.692505
464.116425	44.27684
467.088898	1182.373901
468.733734	12.942457
473.111847	32.141899
483.978973	13.61348
484.078888	99.763954
484.114166	23128.203125
484.141724	149.395508
484.452454	19.945787
485.491974	21.934534
487.255005	26.338755
527.158508	56.357689
529.16748	38.892487
529.173645	234.534302
529.18158	24.733681
529.205078	41.383709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219121
PEPMASS=390.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ilginatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(-c2cn(C)nc2)cc(Nc2nccnc2)n1)c1ccc(F)cc1
INCHI=InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)
INCHIAUX=UQTPDWDAYHAZNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219121
SCANS=7638
52.019966	392.069946
69.045753	819.684631
77.039665	2027.146729
77.050507	46.833458
79.030052	1823.367554
83.061951	139.199524
91.055641	47.288841
92.050346	221.009979
95.049332	61.143387
96.056038	880.017273
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101.039635	80.995354
102.046341	387.01535
103.054749	21986.013672
103.06694	253.719711
103.074837	13.882382
103.182571	10.368439
104.451248	15.242772
105.045364	655.711792
107.059464	14.095304
108.057533	65.482941
119.060226	697.283875
121.044907	133.726074
123.050697	42.104233
123.060699	32868.214844
123.074059	360.91748
123.749969	14.097642
123.975761	26.930273
124.314041	11.840983
124.360527	15.188812
131.060638	18.445246
132.05571	251.250626
145.061768	131.989471
146.071747	708.33667
156.055222	196.696655
158.058884	305.339386
170.072479	69.223282
173.082458	1705.930542
186.089844	43.577435
197.081665	143.940582
199.095764	91.264969
200.094833	246.694717
210.08017	131.994659
213.099655	53.420681
227.103729	69.250351
239.102264	44.894493
241.119659	316.495605
251.103775	1698.480957
251.110184	18.264416
266.115509	555.372131
268.130463	18032.261719
268.152588	95.662605
269.147461	78.106834
294.140076	41.556732
294.148102	88.480705
295.150574	61.743206
370.184387	243.967056
390.183472	614.788879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219122
PEPMASS=414.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alofanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cnccc1
INCHI=InChI=1S/C19H15N3O6S/c1-12-8-18(22(25)26)17(10-16(12)14-5-3-7-20-11-14)21-29(27,28)15-6-2-4-13(9-15)19(23)24/h2-11,21H,1H3,(H,23,24)
INCHIAUX=QUQGQIASFYWKAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219122
SCANS=7639
43.021931	73.234161
65.040047	749.079346
75.02401	488.010284
83.049469	33.253887
93.033905	134.402435
103.018768	339.916473
104.026146	1082.35791
108.010658	20.001146
116.049393	73.596466
117.059311	189.033005
121.028816	1154.925049
121.041069	93.835129
123.083725	82.835205
127.054062	45.638542
128.062531	48.217747
130.064255	189.857147
133.100967	28.101904
136.091095	53.629543
141.056305	112.249474
149.033951	456.477722
154.066666	118.960793
156.079361	185.888901
166.067001	43.317947
167.059998	97.780479
167.071579	109.306114
168.066376	342.39798
168.070389	90.901299
168.080429	74.466454
171.091507	464.687866
172.077087	169.617172
181.075836	1009.499878
182.071793	35.044888
182.083618	3287.836914
183.064697	87.342941
183.080048	114.38163
184.990128	370.792938
194.069427	97.518082
195.079727	19.138714
198.078857	110.576019
199.087402	996.5578
210.066071	123.099007
212.081635	11063.276367
212.096436	122.252441
212.105835	28.873365
213.075653	257.16925
213.116837	48.730377
213.898575	14.016388
214.509781	14.052797
228.07579	207.952087
229.059937	341.397095
229.084625	13783.162109
229.095062	45.847591
229.102997	110.406563
229.375763	11.524199
229.863083	19.473846
229.982162	13.742436
230.229172	14.743987
230.694504	26.176867
232.121994	15.201084
249.033096	59.592663
255.089005	46.708843
256.095215	51.85466
258.115417	84.127144
260.118469	109.772789
271.103546	41.546497
271.110168	49.037941
276.110901	26.679428
283.086273	70.449562
285.093994	127.118866
285.102875	120.037766
303.11322	269.559509
304.12207	102.130554
315.097076	93.643433
322.079895	32.551727
330.087006	127.608498
332.105011	266.331268
367.07428	223.157318
368.084442	514.262939
368.124969	24.036409
369.078064	170.03772
396.064758	4541.838867
396.086456	49.889305
396.114624	33.841923
398.060944	114.802269
414.076813	3112.460693
415.102142	11.305073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219123
PEPMASS=513.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almorexant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)
INCHIAUX=DKMACHNQISHMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219123
SCANS=7640
42.035473	300.098114
44.051533	124.847511
76.733124	49.170586
79.055176	311.250244
91.054741	760.127441
105.070885	260.696777
106.06575	11649.379883
106.078323	34.428436
107.049309	93.619705
115.054977	486.889771
117.056122	59.971836
117.072327	121.289101
118.064751	155.632202
119.085991	109.084969
120.080925	19201.363281
120.093002	208.650391
132.081345	284.233643
133.063858	345.606171
135.080582	182.75647
143.049332	249.910339
145.067047	67.747818
146.05864	121.033554
146.07135	166.840012
147.080688	796.131958
148.075577	3485.775879
149.060623	218.376694
149.094955	105.218491
151.075912	893.657898
153.05159	67.705231
157.062927	40.318211
158.073608	101.20195
159.039291	222.81398
159.079834	608.154114
159.112701	38.380482
160.073929	340.888031
160.080704	12.524121
160.086914	34.0196
161.059998	231.095322
161.074936	84.888351
161.08342	762.956726
163.074265	237.829239
164.082581	734.895142
165.090714	2245.747314
166.085175	52.001591
173.058792	129.215958
175.075363	1798.591187
175.083389	31.481478
175.097641	94.125252
176.090881	41.518158
177.090668	1875.402954
177.1017	3130.477051
178.090225	72.743713
185.057297	129.462891
187.060257	50.303349
189.090775	3441.762695
190.098373	8633.59082
190.117294	132.025375
192.114777	21.390827
200.067719	655.132812
206.118134	739.444031
214.083527	157.945328
253.123932	91.041397
282.151978	75.851357
300.133118	52.599056
311.144226	181.999878
312.160309	242.265945
331.147034	191.92485
333.103516	91.334114
334.117706	1036.071899
336.127106	166.756851
347.120605	57.781952
348.133026	390.322449
349.141266	2701.913818
349.152039	248.229858
349.165375	59.381851
351.137909	36.06768
364.150818	346.564575
365.159454	6518.493164
425.169495	67.489357
437.173248	104.772102
439.189331	93.949318
440.188751	46.827362
451.173737	58.623535
454.199036	3548.690186
482.197906	168.27269
513.236023	1248.937866
514.221619	43.660145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219124
PEPMASS=389.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Galeterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12
INCHI=InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3
INCHIAUX=PAFKTGFSEFKSQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219124
SCANS=7641
55.055347	177.862808
65.039528	135.935608
67.056442	266.403137
71.051064	34.769886
77.039635	259.152008
79.055069	846.56781
81.072289	460.32724
91.055374	1556.300293
91.062195	39.301758
93.071129	523.72937
95.086533	185.996216
104.061005	78.064018
105.070923	1209.088135
107.086372	433.625275
116.06266	124.184219
117.069756	457.276489
118.05233	1131.143311
119.060951	2943.7771
119.086548	405.081299
121.102783	71.041733
129.070831	91.772934
130.07724	167.513535
131.059875	75.138054
131.085541	319.951569
133.101547	530.330322
135.117981	20.177717
141.070541	222.194046
143.086197	245.624039
145.101181	143.063934
155.085663	64.140526
157.10025	334.207642
159.089447	50.72987
159.114914	66.9076
167.086899	71.296791
169.103928	77.16864
182.082108	366.55954
195.090363	699.357605
197.107117	634.84021
197.131042	46.05418
209.107468	376.447998
211.120224	170.577789
211.12561	121.397171
236.130966	109.199165
241.156876	49.564503
248.615341	42.877762
318.216736	59.847233
359.212891	57.032162
373.235291	56.772945
374.236115	169.734085
375.23877	114.112816
387.875244	20.295244
388.937897	15.24929
389.228455	106.714592
389.258789	40442.105469
389.280151	363.438354
390.226471	72.589645
390.391968	13.750779
390.556427	15.637117
390.588715	15.459436
390.658203	13.813856
390.790497	12.60758
391.173706	25.095545
391.306061	24.978048
391.71286	31.213768
392.106171	24.547527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219125
PEPMASS=454.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15209177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2c3cccnc3c(N)cc2)c(NS(=O)(=O)c2cc(F)c(C(C)(C)C)cc2)c1
INCHI=InChI=1S/C23H24FN5O2S/c1-14-12-21(28-32(30,31)15-7-8-17(18(24)13-15)23(2,3)4)29(27-14)20-10-9-19(25)22-16(20)6-5-11-26-22/h5-13,28H,25H2,1-4H3
INCHIAUX=CHEQBQQLOQJKJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219125
SCANS=7642
42.036514	81.787628
57.072124	446.096741
69.072273	29.275667
78.035713	78.479393
85.028748	82.323563
91.055916	210.291061
95.029984	131.235901
105.042503	53.425983
106.078461	23.309191
108.068451	85.26207
109.045074	1319.97522
109.063011	108.09771
109.076302	137.805115
111.060249	62.363796
123.060936	223.170944
130.056	30.769758
131.06044	1404.909912
131.08876	223.762985
136.068146	216.351135
144.054749	100.483986
144.068085	396.33963
149.078201	53.912262
151.091599	339.505463
151.288544	28.658766
156.055099	1212.111328
156.066299	90.612923
157.07579	77.975945
158.071747	1159.491333
158.080841	30.916588
159.054474	326.575806
169.101471	61.301628
170.07222	260.403748
171.066483	101.124039
171.079208	1024.963013
172.050568	127.30278
173.082718	102.696465
173.095596	47.763371
179.097641	658.178955
179.108093	24.734245
182.070908	160.565765
183.067123	133.286285
183.078796	763.575012
184.03508	105.765839
184.074448	208.380737
195.080307	173.871811
197.081467	2065.134033
197.093796	571.56604
198.078201	974.361755
198.089981	13304.72168
198.102554	859.434204
198.914215	25.2155
199.085876	1735.224976
199.111023	82.858833
199.52977	19.549477
199.555313	18.467091
205.06543	66.234818
209.066422	156.436844
210.072891	49.035103
211.097916	693.318542
211.122894	47.060905
215.052734	343.514191
221.082291	361.215393
222.088837	1687.032959
223.084671	148.461182
224.092331	1258.115845
224.109436	44.189419
224.395386	20.69939
238.108566	28082.539062
238.120163	25.312065
238.128265	252.816833
238.400574	21.762455
238.961899	14.063594
239.038528	23.323421
239.082321	21.624485
239.116394	32297.070312
239.133926	139.91153
239.208145	26.814585
239.565048	23.533855
239.574112	28.952902
239.96727	15.53487
240.001465	20.494596
240.027328	10.935264
240.092606	30.126135
240.103302	22.694784
240.134796	126.922981
240.161301	14.267334
240.194138	38.744316
240.213623	24.877575
240.330307	21.09766
240.351837	23.815767
240.430588	14.288071
240.469559	24.155748
240.523071	46.717751
240.858322	16.92671
240.948242	18.505247
240.976425	19.005331
241.124908	64.234406
241.319229	27.93754
252.091187	50.674141
252.101028	58.799671
253.09668	96.679985
294.138275	60.681576
308.164795	54.247776
309.162415	197.845581
317.127014	58.221069
372.118774	359.985046
454.171417	1547.344971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219126
PEPMASS=357.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocoumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C21H21ClO3/c1-2-5-16(15-10-8-14(9-11-15)12-13-22)19-20(23)17-6-3-4-7-18(17)25-21(19)24/h3-4,6-11,16,23H,2,5,12-13H2,1H3
INCHIAUX=XEBSDNCEYSPGIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219126
SCANS=7643
29.577713	11.0
34.152851	11.0
43.030025	120.0
43.034145	45.0
45.256592	11.0
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55.01886	266.0
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80.385338	45.0
80.39238	36.0
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93.033073	389.0
94.453339	101.0
95.049561	150.0
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97.066002	55.0
100.539383	98.0
102.045761	62.0
103.055588	720.0
104.200439	25.0
105.045433	190.0
105.687065	25.0
106.912857	129.0
107.01844	53.0
107.049599	15071.0
107.062401	277.972595
107.793213	51.0
107.884544	45.0
107.953072	26.0
108.119583	48.0
108.19635	11.0
108.43663	30.0
111.079109	144.0
121.028816	5441.205078
121.036308	249.794785
121.06514	95.0
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163.0392	145.0
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168.148331	92.0
174.925919	39.0
174.977036	159.0
175.006927	51.0
175.038681	31948.466797
175.053101	150.0
175.412323	50.0
175.566284	25.0
175.616241	41.0
175.695343	24.0
175.746872	33.0
175.782791	23.0
175.850845	80.0
175.861923	45.0
175.882751	55.0
176.064011	28.0
176.082764	11.0
176.312088	13.0
176.320435	54.0
177.565598	62.0
178.365967	12.0
180.815903	11.0
189.053375	85.0
196.101715	106.0
217.086151	2100.491455
217.851486	14.0
219.807755	38.0
277.604523	11.0
304.225281	11.0
357.263458	268.0
358.688324	71.0
358.953125	11.0
390.417999	11.0
476.054321	11.0
489.401489	11.0
514.951416	11.0
539.486633	11.0
540.172668	11.0
593.831482	11.0
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648.125732	11.0
737.725342	11.0
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856.401855	11.0
858.406921	11.0
916.506775	11.0
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1008.029785	11.0
1188.38916	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219127
PEPMASS=442.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1ncc(-c2c(Sc3ncc(Cl)cc3)oc(-c3ccc(F)cc3)n2)cc1
INCHI=InChI=1S/C22H17ClFN3O2S/c1-22(2,28)17-9-5-14(11-25-17)19-21(30-18-10-6-15(23)12-26-18)29-20(27-19)13-3-7-16(24)8-4-13/h3-12,28H,1-2H3
INCHIAUX=DBZMCSVIITXLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219127
SCANS=7644
53.040096	168.657852
63.024685	213.654633
67.056366	117.850517
77.003677	461.874298
77.039391	2628.310791
77.047646	179.639496
80.049744	550.454895
89.0401	272.292511
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101.038589	105.656242
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103.054535	13736.992188
103.068153	154.514465
103.838593	22.72423
104.049728	1805.08374
105.043922	343.845673
107.030273	683.324402
111.99662	544.552002
117.045433	265.684296
122.040627	395.463593
123.025642	566.775452
128.049805	1168.18457
130.06546	22633.292969
130.079208	49.594715
130.776749	35.998386
131.08226	97.38047
139.000046	697.005432
145.075531	2676.236084
146.060867	347.437164
155.96756	520.987061
157.963501	99.724228
158.060013	32167.105469
158.075058	99.069603
158.433655	16.084728
159.150085	27.701029
162.036835	1216.77124
210.058228	50.3605
235.068237	155.707489
240.069214	83.318939
241.050781	191.765793
242.06041	1984.023926
243.059631	99.195152
244.057083	442.358887
245.02565	90.426872
251.086746	182.897491
251.09816	7257.022461
275.040405	10809.217773
279.092926	4290.104492
279.115326	29.382086
284.079285	100.915268
292.214752	16.702642
303.033386	787.8479
305.030975	244.523499
312.071716	939.525757
323.065247	76.509987
362.097717	99.232597
363.095215	78.426872
364.101471	8525.974609
364.123199	169.237442
379.044556	79.767403
396.072449	752.037231
424.068176	17787.96875
424.092377	138.485062
718.488281	43.189426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219128
PEPMASS=518.896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZIODARONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(I)c(O)c(I)c2)c2ccccc2o1
INCHI=InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
INCHIAUX=CZCHIEJNWPNBDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219128
SCANS=7645
35.494774	11.0
43.835266	11.0
56.264153	11.0
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61.251884	11.0
111.800323	11.0
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118.95919	11.0
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173.06076	1330.434448
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217.921036	183.0
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219.077194	101.0
249.096741	80.0
265.088593	107.0
294.30307	11.0
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344.82663	30.0
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372.822906	2262.0
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374.101013	11.0
376.961975	116.0
390.983002	96.0
406.646057	11.0
432.574097	11.0
433.489227	11.0
518.893738	657.912537
521.989319	28.0
552.950317	11.0
555.716248	11.0
608.173523	91.0
619.094177	11.0
749.494202	11.0
766.269592	11.0
853.42627	11.0
931.630798	11.0
946.897949	11.0
949.470642	11.0
985.618347	11.0
1044.4729	11.0
1070.620728	11.0
1125.613403	11.0
1156.550781	11.0
1191.59082	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219129
PEPMASS=332.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dau 6285 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]c(=O)n2C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)
INCHIAUX=HKBNGEJJECJLOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219129
SCANS=7646
37.009544	73.792412
39.025249	127.162773
39.028015	68.159332
41.040524	177.512024
42.037628	221.031982
44.051079	499.800537
44.662666	46.5509
51.024593	193.87706
53.039803	113.182632
55.055904	358.352417
56.051361	596.845337
58.066643	100.275993
65.039993	1137.39917
67.042839	97.638664
67.055771	5536.60791
67.063286	108.971992
68.05098	2011.807129
68.822777	16.101133
69.071625	207.590515
70.066139	1070.884644
77.039848	6466.935059
77.046883	64.690849
81.058685	482.446259
81.071144	94.320107
82.066246	1806.554077
83.116554	13.351467
91.055023	7199.032715
93.07077	15919.195312
93.083961	43.923237
94.065392	898.366333
95.04969	391.138885
95.073868	1847.018921
95.086205	1862.404541
95.094337	80.997292
98.097298	313.76532
105.045486	302.46817
105.071465	52.361256
107.074356	95.622818
107.086075	106.615219
108.08197	722.671997
122.097885	276.969025
124.112312	20774.792969
124.962357	27.202448
134.047028	28.82152
136.040466	199.061874
142.124268	89.663063
163.049057	380.853485
165.064453	109.882164
317.138733	125.197144
332.145599	44.067707
332.160889	12118.75
333.145386	93.411819
333.172119	177.48056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219130
PEPMASS=376.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2c3nc(C4CCCNC4)c(Br)c(N)n3nc2)cn1
INCHI=InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
INCHIAUX=GMIZZEXBPRLVIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219130
SCANS=7647
42.0355	364.116455
44.051361	441.398376
54.034767	108.944992
56.051128	222.841431
64.389244	59.799744
66.033974	85.055008
67.041641	111.365707
69.046715	134.876236
70.0662	5797.259766
78.034576	218.842285
81.046272	329.881409
82.066963	316.509674
84.081848	1955.107788
93.045807	356.860779
94.065384	142.206711
95.060753	298.075195
105.044647	426.682434
106.053558	466.353394
107.061028	535.040833
108.056229	347.875793
118.053078	209.731415
119.048569	129.627838
119.060844	541.46167
120.056091	1046.945801
122.072235	47.345078
122.082397	91.800171
131.943665	258.090668
132.042404	136.455521
132.0522	97.455093
132.060287	151.254837
133.063934	130.503647
133.077515	134.227753
134.070389	213.820374
134.083405	111.682854
137.080719	80.02063
146.058807	157.254044
146.070312	183.614517
147.066315	677.632263
147.080948	143.966049
148.085648	359.019348
157.065491	93.427589
159.073669	79.082939
160.074875	366.855164
160.085815	74.599915
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171.065384	228.923508
172.08429	139.752045
173.083069	936.085938
174.077316	598.683044
183.065414	267.109894
183.07605	69.882683
184.075287	722.503235
185.081345	951.79071
185.098938	15.558659
186.088501	84.752792
186.975189	106.972496
188.094238	270.392365
195.067169	84.75161
196.061188	83.269012
197.08165	258.579285
198.076065	861.278748
199.084351	279.994415
199.098129	451.505768
201.090805	97.896431
210.079102	128.172333
211.087509	184.889984
211.103592	76.806618
215.103897	295.592194
224.080811	182.468842
227.102676	328.758484
228.111755	7042.98291
238.991898	156.807053
239.103058	774.750732
240.111603	30443.902344
241.142212	110.38633
242.150223	10.427589
250.989563	149.530731
251.103668	91.862053
252.01326	93.730988
254.126968	4576.682129
263.98761	75.538033
264.000366	72.682854
265.121307	418.820801
266.12558	1268.94751
267.134888	5476.732422
268.131592	806.775208
270.159546	417.113037
274.993408	102.896431
279.021851	166.758057
280.142792	396.357971
282.147278	810.874939
293.039093	117.193382
296.161285	1660.119019
296.175446	164.594376
297.16922	4591.021973
297.184753	124.931122
297.21637	54.330898
298.162354	131.654922
303.026642	182.661377
306.021515	120.585739
306.037903	169.264343
307.03009	2412.431152
309.02829	885.201233
319.031067	1583.871216
320.050507	376.627411
321.027191	750.49646
333.042542	289.78598
347.061035	18585.166016
347.100647	32.034378
348.084961	67.38633
348.649048	11.717233
349.059479	7414.682617
349.08197	76.841423
374.07373	189.456482
376.088074	6838.64502
378.086884	2783.775635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219131
PEPMASS=633.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hesperidin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219131
SCANS=7648
50.872517	11.0
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194.094421	11.0
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331.100647	1145.970093
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344.173615	131.0
360.645294	12.0
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479.198456	80.0
483.094849	71.0
483.110352	272.0
487.118744	91.0
520.408081	106.0
538.148682	108.0
552.876465	11.0
588.407654	120.0
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615.20813	62.0
633.123657	81.0
633.177185	5041.65625
633.205566	147.0
633.222473	37.0
633.380554	81.0
634.404724	12.0
634.705383	12.0
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635.014038	40.0
635.093201	45.0
635.177673	150.0
635.23175	32.0
635.560364	54.0
635.742493	12.0
636.598145	38.0
638.303223	41.0
651.192078	46.0
675.322144	11.0
695.518677	11.0
720.777893	11.0
746.573303	11.0
765.522034	11.0
820.406311	11.0
844.786072	20.0
862.663818	11.0
989.408569	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219132
PEPMASS=611.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hesperidin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3
INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219132
SCANS=7649
21.240742	138.0
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99.041084	100.0
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237.035629	86.0
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262.079712	87.0
263.05661	398.608917
266.730286	110.0
281.064423	238.0
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291.062622	131.0
303.086548	9994.257812
303.108612	153.0
304.285553	50.0
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305.143677	49.0
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395.119934	201.0
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413.127991	84.0
414.122986	100.0
534.057617	111.0
557.161133	104.0
955.325439	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219133
PEPMASS=293.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mabuterol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1
INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219133
SCANS=7650
82.971413	11.0
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107.140327	11.0
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793.460938	11.0
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874.308533	11.0
940.741516	12.0
1127.342285	11.0
1207.123413	11.0
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1275.862061	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219134
PEPMASS=311.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mabuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(C(F)(F)F)c(N)c(Cl)c1
INCHI=InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
INCHIAUX=JSJCTEKTBOKRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219134
SCANS=7651
37.009216	126.982933
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42.036201	143.818756
57.071571	7961.20166
105.058372	154.720749
114.035507	142.038361
116.05056	1357.463989
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133.066895	191.219742
134.040878	273.793854
135.047379	794.918884
140.026871	122.437096
141.045364	330.364594
154.046432	957.775818
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161.051178	1322.988892
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166.043701	102.49041
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170.015839	1236.643188
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174.053024	439.212097
176.008469	95.837936
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197.026993	2544.590088
200.005951	248.151321
201.063248	3609.446533
202.070663	10800.600586
202.085907	84.251625
210.032715	100.127922
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218.017624	143.874191
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218.323929	45.217491
220.01889	92.582085
235.042923	386.511688
237.039917	26407.058594
237.058167	110.961639
237.897995	26.036249
293.10437	94.434982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219135
PEPMASS=296.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dosulepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CSc2ccccc12
INCHI=InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
INCHIAUX=PHTUQLWOUWZIMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219135
SCANS=7652
21.576622	24.387377
40.07943	13.364904
42.03643	170.381409
44.981586	1102.442139
44.985954	44.304024
46.06813	64.716339
51.02372	51.973301
55.362133	21.059214
56.050194	37.623787
58.066956	2703.294922
58.0746	64.516602
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65.03978	276.527435
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72.081863	60.120079
73.011932	154.308716
77.039955	116.899193
79.055649	336.443481
84.082199	526.097046
91.055069	6246.883789
91.06337	89.260231
91.069489	23.828005
103.055679	178.385468
107.086342	35.801292
110.071899	41.866108
115.054764	3568.486572
115.067818	113.438202
117.070137	4856.727539
117.080009	46.718601
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121.011063	128.334152
123.026428	2427.511963
127.0522	35.166805
128.0215	38.26038
128.062897	553.211853
129.070023	942.665955
135.027023	540.477783
137.042099	62.456566
140.063171	28.738373
141.066254	18.172325
141.070282	860.503601
141.07962	28.482746
147.026321	2301.00293
147.041656	58.799408
152.058228	44.385323
153.070587	39.207245
159.02803	43.773495
165.070053	1530.832764
173.041443	670.039917
173.052444	49.16568
175.039062	38.22411
178.07193	20.963848
178.077652	2501.893066
178.095871	36.239807
179.078339	59.256008
189.068481	30.52911
190.077332	138.082825
191.085281	1722.63562
191.105942	35.116375
197.041214	69.194984
202.077377	1020.427368
202.10614	16.071672
203.08548	3419.166504
204.087189	121.417137
205.100204	279.556671
208.032639	148.048447
209.041824	2037.120117
210.040421	65.042648
215.08519	144.825439
217.100906	3221.996582
217.123306	37.139595
217.926102	27.572081
217.94455	30.918709
218.108871	8828.178711
218.128815	21.543152
218.137772	44.479439
219.120483	65.90593
221.032761	90.315437
221.04158	2295.620605
221.055679	73.852234
221.137573	36.348831
222.067673	46.994087
222.97728	11.30221
223.047623	47.724812
223.056946	8575.878906
223.071106	96.774467
224.044281	120.169739
224.242294	17.404381
224.289536	22.657352
225.073105	3490.843994
225.082489	50.327168
225.09137	54.720249
234.054214	137.064072
235.04895	21.71661
235.055023	120.195557
235.058502	291.193115
236.064392	1692.054077
249.073669	314.78186
251.088928	2110.536865
252.097687	22.307842
294.133362	52.229809
296.147247	1545.122803
297.447723	17.395603
298.141113	64.369949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219136
PEPMASS=432.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219136
SCANS=7653
226.084167	20.840656
228.028	20.276638
228.035477	143.565506
229.040085	381.007111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219137
PEPMASS=410.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GKY4FLZ8DM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1ccnc1[S+]([O-])CCCOc1ccc2NC(=O)CCc2c1
INCHI=InChI=1S/C22H23N3O3S/c1-16-5-2-3-6-20(16)25-12-11-23-22(25)29(27)14-4-13-28-18-8-9-19-17(15-18)7-10-21(26)24-19/h2-3,5-6,8-9,11-12,15H,4,7,10,13-14H2,1H3,(H,24,26)
INCHIAUX=NWEQSTQRGHLUQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219137
SCANS=7654
44.981422	212.998672
55.019962	205.04216
71.991409	2386.154541
72.815559	21.739292
73.987129	54.61322
77.038612	76.614174
89.005592	152.623871
91.055496	153.30304
99.003113	80.185219
100.008362	100.625336
103.055168	680.095032
104.049324	180.029663
107.049309	82.971375
116.048004	85.791656
117.056725	766.030945
117.065872	80.162064
121.009483	56.407776
122.059662	107.036491
128.051224	143.253372
129.759567	55.247929
130.031738	29.336704
130.053772	89.539886
130.065369	23170.271484
130.079575	233.226242
130.087036	90.918938
130.40509	15.173209
130.707184	14.963585
130.863342	29.805794
131.083908	138.242432
131.740952	11.801232
134.060425	250.822784
135.027725	102.699158
145.075317	73.878311
146.059982	45.748318
148.020004	568.919678
148.076141	142.909576
150.093765	91.690994
156.064972	111.480431
156.070602	117.369774
157.068893	51.496269
157.075363	1266.440552
159.090088	645.109985
161.088486	81.731964
162.037491	1997.998291
162.967606	11.024102
174.024414	537.92041
175.049011	29.597643
176.07077	275.424469
185.108917	65.9963
189.048096	22525.203125
189.05986	200.794846
189.952148	13.572388
190.066437	62.570168
190.201141	31.516638
191.044403	450.177216
191.061295	57.14299
204.101669	230.859146
206.050537	154.62027
207.058411	26894.841797
207.069458	58.812557
207.078217	29.983807
207.087051	17.167675
207.304047	16.128763
208.057785	425.61795
208.068253	39.982735
208.076416	79.721077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219138
PEPMASS=290.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perafensine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2nc(N3CCNCC3)cc3ccccc23)cc1
INCHI=InChI=1S/C19H19N3/c1-2-6-15(7-3-1)19-17-9-5-4-8-16(17)14-18(21-19)22-12-10-20-11-13-22/h1-9,14,20H,10-13H2
INCHIAUX=BHHDTFRLKOTSKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219138
SCANS=7655
43.044071	45.272255
44.051411	71.333084
58.066864	97.152695
68.05294	109.859642
70.066299	202.83606
77.040016	138.368759
91.056488	88.135712
115.053749	205.624741
128.049011	65.660736
140.047958	28.959408
142.064331	87.857117
144.07872	40.407253
144.814392	13.916593
151.053299	47.440262
155.060379	32.874485
169.074951	112.941177
176.060913	210.318527
177.068207	223.430817
192.080063	30.362295
193.088425	122.627464
202.068298	19.229794
203.073471	100.486855
204.080826	1416.212524
205.081329	107.360603
220.105896	53.826794
220.111984	79.349007
221.107193	496.47229
230.096497	66.855919
233.108673	223.322739
233.117737	36.06562
243.097336	16.366631
245.108932	126.936378
247.122681	7928.19043
247.146194	23.896479
248.117264	32.477467
258.116364	39.57481
273.137299	166.946686
273.142426	104.529724
273.146942	67.996635
288.148346	77.023323
290.165894	885.07074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219139
PEPMASS=532.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219139
SCANS=7656
56.051739	362.613373
58.066525	716.54425
70.066528	514.611877
72.082291	117.493546
74.061325	197.234909
83.073013	39.935589
84.068939	837.370422
84.077591	73.856323
88.076363	682.434204
97.076698	137.391739
99.092285	4639.932617
99.101288	133.967194
99.104111	14.96248
100.07579	256.557404
100.088989	42.420155
111.092163	512.594299
113.10733	278.325958
127.088837	39.670971
129.102646	825.603027
131.049088	83.20369
131.118591	60.373096
134.096954	26.885731
268.144836	92.111572
268.15332	43.77914
296.139099	1790.844238
299.166595	48.073326
310.156433	109.673912
312.134827	968.506226
338.186401	690.337036
339.186371	54.358391
360.105621	112.386902
362.116241	100.518631
363.176849	13.865085
376.129974	47.091492
404.164795	452.95993
420.162109	30.1003
488.233673	291.723511
489.258392	97.608307
514.24707	912.741577
514.272278	61.473835
515.238098	55.239319
532.099487	17.586571
532.231873	43.762455
532.258545	5948.065918
532.295593	45.248825
533.929016	11.561092
534.251465	63.687107
535.407654	11.969928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219140
PEPMASS=554.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIRODENAFIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(-c2nc(=O)c3c([nH]2)c(CCC)cn3CC)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1
INCHI=InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
INCHIAUX=MIJFNYMSCFYZNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219140
SCANS=7657
532.15741	17.058628
554.222107	23.420378
554.240356	668.026794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219141
PEPMASS=453.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219141
SCANS=7658
39.024498	25.980869
41.040325	101.618469
43.056332	767.726868
68.014389	265.708313
71.050507	3418.429932
71.058083	101.83638
74.023605	53.677792
77.038986	88.181114
79.054886	141.000397
80.050011	11.756269
91.055611	133.60408
92.049179	164.39505
94.065636	484.641754
95.088341	16.088146
104.049431	40.399345
106.059799	20.679934
106.06591	2801.135742
106.073303	35.268547
109.052444	51.071915
111.742531	14.703174
113.107346	38.565041
114.089752	54.533386
116.050346	76.225441
118.065338	335.354065
119.050079	29.814751
120.042915	114.03878
120.079292	115.100037
121.077095	56.820412
122.059258	126.38723
124.075836	1266.005371
128.0504	251.397888
130.065826	406.608521
130.120056	14.197101
131.061096	69.914497
132.044876	1276.391479
132.06839	414.943054
133.079575	13.635964
134.060028	307.869446
136.044144	43.16172
136.075531	1234.046143
143.07251	63.747681
145.076477	507.431885
145.099564	22.444828
146.060547	402.25946
147.044235	50.686237
147.055145	183.383926
148.038284	116.552635
148.062988	695.96936
148.075745	138.351486
150.054489	1370.910522
155.058945	29.224489
156.044739	111.481339
158.046417	39.140579
159.058365	33.737038
160.037109	18.883921
160.050858	89.909157
160.063065	161.718399
162.054962	1272.123657
163.065659	20.709251
163.07843	35.022587
163.085617	532.134033
171.056427	153.522324
172.040787	107.948067
173.070526	1226.375122
174.042114	60.330601
174.05545	121.753471
176.034042	1735.32019
176.058578	274.247131
186.057098	21.274137
187.04982	48.169579
187.086227	66.152931
189.066635	238.381195
190.073471	553.834229
190.083664	66.360863
191.081146	3561.688477
191.095001	22.973639
199.048615	117.246872
201.068054	329.883545
202.05069	69.725967
217.060791	1819.442871
217.069336	23.049904
229.059189	308.498138
231.112518	42.390316
237.125565	134.717087
260.068604	10.708231
260.072937	41.121731
262.073914	73.573174
263.098633	46.56488
267.111633	1343.291626
267.118195	21.656109
267.129547	57.701675
277.097198	465.594727
277.115387	41.455418
278.103302	13.565009
279.112305	481.312164
290.094513	27.140118
293.114807	87.720978
294.12326	707.210205
294.12796	17.252903
295.122131	25.628824
304.103668	18.274065
307.09787	74.637039
322.118286	2188.263672
322.126495	15.613107
322.136108	78.80143
323.117828	33.354885
365.120667	76.858009
371.729218	13.936249
435.328918	37.425583
453.340668	27.91293
903.412415	54.648178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219142
PEPMASS=475.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYLPREDNISOLONE HEMISUCCINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)
INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219142
SCANS=7659
28.123531	26.662664
69.035316	68.95314
73.028725	405.051208
73.037376	47.640038
77.041809	49.652542
83.050171	98.047867
91.054695	206.832809
93.070595	302.232056
101.024208	917.955444
105.07058	404.07605
107.085487	326.686157
115.053612	81.890266
117.071419	112.743835
119.085571	207.371994
121.064407	469.843933
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139.073868	89.608772
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145.062317	145.962402
145.099686	123.711113
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147.116043	79.686592
149.095383	54.531219
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161.096344	993.466003
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171.078812	63.285587
173.096252	74.610565
175.111649	126.674881
178.078964	66.530426
179.109024	85.340157
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187.109055	231.915054
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197.095856	83.380623
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223.11499	39.409428
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235.112396	141.281067
237.127106	307.216309
246.144608	49.239563
251.142807	254.421753
253.159531	509.329895
264.151733	54.923767
277.159058	112.680115
277.166229	100.557762
279.140045	218.956146
279.17569	307.14325
293.195557	56.652081
297.151031	75.608345
303.172028	206.212784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219144
PEPMASS=457.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHYLPREDNISOLONE HEMISUCCINATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
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INCHIAUX=IMBXEJJVJRTNOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219144
SCANS=7661
26.667063	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219145
PEPMASS=389.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
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INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219145
SCANS=7662
39.026817	55.608276
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51.201885	73.43734
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81.071152	2125.546143
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188.051865	411.940552
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233.07428	1359.083008
233.083969	43.484631
343.169128	47.133076
343.184296	9131.283203
343.206573	47.766136
343.217926	21.264574
344.180145	142.854385
371.178345	1651.064575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219147
PEPMASS=411.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL489260 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(CCCNC(=O)C3(CC(C)C(=O)O)CCCC3)cc2)s1
INCHI=InChI=1S/C21H28N2O3S/c1-14(19(24)25)13-21(9-3-4-10-21)20(26)22-11-5-6-16-7-8-17-18(12-16)27-15(2)23-17/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,22,26)(H,24,25)
INCHIAUX=PYVWGRUVYQUVJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219147
SCANS=7664
20.13155	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219148
PEPMASS=505.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SARIDEGIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C
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INCHIAUX=HZLFFNCLTRVYJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219148
SCANS=7665
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219149
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZWTVVWUOTJRXKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219149
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219151
PEPMASS=603.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lapaquistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2OC(CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)CO)c3c2cc(Cl)cc3)c1OC
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INCHIAUX=HDGUKVZPMPJBFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219151
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109.065308	430.0
110.060989	210.0
111.042694	228.0
117.05719	654.369873
121.063408	225.0
123.079651	532.0
124.038208	135.0
125.060791	227.0
126.080849	126.0
126.091591	3059.247803
126.097931	167.752213
127.07666	239.0
128.070938	1009.0
130.06926	192.0
135.044006	295.0
136.0522	7481.0
136.067551	216.0
141.025452	121.0
141.058014	223.0
142.085373	312.0
143.04509	126.0
144.101364	1762.0
144.115921	127.0
151.075424	4821.424805
151.086929	224.186569
152.026291	1706.095581
152.070923	2450.0
154.024246	641.0
162.070023	87.0
165.091354	564.0
166.022293	250.0
166.042999	127.0
167.067902	170.0
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170.08107	7795.89502
174.120865	133.0
176.080688	240.0
179.105118	139.0
180.019394	215.0
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191.054016	97.0
194.073303	275.529907
196.069672	154.0
196.072586	151.0
196.095154	373.0
196.098877	310.139923
204.115158	192.0
206.072556	498.0
208.017181	137.0
208.069168	172.0
210.029922	186.0
212.027649	208.0
212.091461	303.100006
213.960587	83.0
214.107437	10329.349609
219.039993	133.0
219.09346	129.0
220.012817	388.0
222.014481	341.0
224.090607	1269.268677
238.025406	309.356995
238.032272	137.643005
242.102036	3834.070557
246.067841	246.0
248.086395	254.0
250.077972	291.5
252.077972	993.0
254.078278	257.468353
266.093872	166.0
274.09082	129.0
288.077271	536.0
290.090759	130.0
294.092957	207.0
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300.079987	208.0
304.093811	148.0
309.173248	247.0625
318.090668	184.0
319.178467	127.0
320.152863	65.0
321.095001	131.0
329.05777	83.0
329.07486	73.0
330.127686	170.0
332.131104	169.669556
332.143921	646.330444
334.133759	200.15715
342.087708	216.0
344.086853	290.0
344.141113	3437.598145
344.154114	150.396561
346.129303	371.132568
346.139221	1261.867432
358.084473	369.0
359.076202	135.0
360.079956	299.0
362.15094	1958.635132
364.149658	689.948608
364.169891	350.0
370.087616	267.240143
372.080536	180.0
374.07605	302.0
384.136871	523.0
388.092468	267.145172
400.131317	216.0
401.132233	303.0
402.151672	133.0
412.133179	1432.734741
414.129089	861.0
414.144409	140.0
416.158722	436.91861
418.146942	249.625
419.181885	81.0
420.141327	446.0
420.169647	69.0
430.142853	1710.0
432.140717	630.209045
433.164673	470.0
434.153992	939.014954
437.18869	313.0
439.181274	170.0
442.142242	2181.816162
443.166321	70.0
444.141022	1710.120972
460.151642	3724.394043
462.121582	148.0
462.149567	2718.817627
567.22168	244.0
569.224243	182.0
585.239746	525.419861
586.262451	135.0
587.234924	296.28363
603.246643	284.0
605.235107	139.0
605.252319	162.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219152
PEPMASS=470.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VLX1570 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(=Cc2cc([N+](=O)[O-])c(F)cc2)C(=O)C(=Cc2cc([N+](=O)[O-])c(F)cc2)C1
INCHI=InChI=1S/C23H17F2N3O6/c1-2-22(29)26-8-7-16(9-14-3-5-18(24)20(11-14)27(31)32)23(30)17(13-26)10-15-4-6-19(25)21(12-15)28(33)34/h2-6,9-12H,1,7-8,13H2
INCHIAUX=SCKXBVLYWLLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219152
SCANS=7669
55.019783	4933.73584
55.026611	138.91626
55.055439	71.275528
67.056038	153.177002
83.088493	96.064949
107.086685	75.52356
108.03875	113.883812
111.082024	41.422817
122.015717	90.682854
123.079956	154.790405
133.047974	136.893112
134.051544	700.53894
148.031296	196.573303
148.068909	139.881226
154.029663	341.61496
163.043686	302.115753
168.009872	73.360039
191.072891	272.507629
194.024307	306.005005
197.081284	62.649986
198.07251	70.709961
199.094727	94.838676
203.07695	113.89994
223.088043	150.5271
237.066498	498.079224
238.109512	75.41893
249.066895	685.425781
305.091553	19.294943
341.083282	30.974106
354.087189	60.429073
386.093903	782.971252
398.092987	265.33783
469.277008	42.595707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219153
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219153
SCANS=7670
43.019676	586.229614
56.051357	2658.432373
61.012363	1865.469604
73.030762	175.050461
84.045486	102.557159
87.027252	616.84552
91.055153	2444.211426
102.056282	269.678711
104.053261	3921.800049
105.070351	962.697144
109.101028	104.93615
110.060524	145.027802
116.062965	1030.957764
119.052361	84.497429
119.085991	72.21936
129.070831	529.024658
130.086548	446.073975
131.085587	11321.609375
144.052536	89.136971
147.081924	222.82814
159.080811	14167.105469
160.074753	56.52523
161.062469	947.313721
178.089462	1398.900391
193.068024	4242.229004
231.080322	92.300728
248.11087	576.026794
288.160492	279.83725
294.115662	350.033356
296.10907	115.91761
322.146332	716.947632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219154
PEPMASS=434.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219154
SCANS=7671
99.04306	90.965858
247.166992	49.522514
263.160095	49.827782
275.065704	33.595116
305.170288	31.085541
361.233917	81.977943
434.142181	1143.938721
435.237183	74.04248
435.276489	53.692329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219155
PEPMASS=385.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Istradefylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=O)c2c(nc(C=Cc3cc(OC)c(OC)cc3)n2C)n(CC)c1=O
INCHI=InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3
INCHIAUX=IQVRBWUUXZMOPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219155
SCANS=7672
38.965488	61.476559
43.020798	15.05919
57.036049	14.716558
59.050793	13.427393
62.982697	14.080968
67.056114	17.75629
83.011116	12.577413
95.047256	27.405378
97.065392	16.981216
121.062744	32.155441
123.042328	97.699394
123.078896	13.162778
125.021439	12.519757
135.081207	10.121183
137.057632	23.395397
179.104935	11.055717
181.083252	43.0723
183.062897	52.199806
195.098328	14.808846
197.078949	22.682512
223.094269	10.997367
237.108688	13.994781
238.114777	10.58815
251.12616	17.176088
253.140472	21.42197
255.119751	93.692688
383.205688	23.058662
385.219879	14.631516
387.19989	38.822392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219156
PEPMASS=390.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reproterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219156
SCANS=7673
69.044792	169.145859
70.065224	77.098114
81.046295	91.987045
82.06543	65.070236
91.054512	128.551071
94.065575	111.251457
107.048248	173.55661
109.065369	81.864395
109.076721	235.018173
136.085953	347.105042
137.058472	86.40773
164.07048	160.773117
164.082916	298.854767
192.101852	974.21521
193.069046	69.77253
221.10318	3135.643311
248.113556	191.651199
250.131088	166.193298
355.13559	54.363358
372.166199	137.37262
372.171967	73.334602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219157
PEPMASS=310.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexoxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219157
SCANS=7674
28.166245	56.70948
34.255657	20.317591
38.015308	24.656324
41.038902	431.637268
42.03474	301.203552
43.018375	290.041016
43.054695	185.880005
44.04969	2494.085205
51.02404	61.206188
53.038834	216.869965
54.033451	90.688881
55.017883	63.678917
55.054455	1680.910156
55.061367	37.5434
56.049599	1361.647217
56.055443	45.383076
56.060555	71.413895
57.033405	1262.480591
58.028934	120.22628
60.044155	156.482727
65.03875	132.067062
67.05426	1085.536133
68.049461	1493.351318
69.057655	162.187027
69.069855	1060.074219
69.074501	50.07198
71.049469	92.760246
71.085464	147.544769
72.043823	175.745224
74.060471	272.430634
77.038574	479.228363
79.054268	2661.275146
79.063087	51.010956
80.049294	176.637115
80.070152	51.765152
81.069817	5179.052734
81.079773	94.029175
81.712624	14.662662
82.064949	2017.463379
82.079666	76.56823
83.084999	62.321911
84.060242	57.830765
84.080765	8843.095703
84.094376	112.367455
84.798553	15.671185
85.085472	141.156174
86.096138	38.584835
91.053261	260.344269
93.069359	312.508209
94.066238	55.838459
95.050217	54.117287
95.071556	343.085999
97.065132	869.198059
97.086929	87.400345
98.096581	247.400238
99.080086	346.63858
100.111099	161.149429
105.033028	294.211365
108.080566	1078.725586
108.088989	101.418999
110.096237	7237.86377
110.103249	83.546921
114.381645	31.738985
128.06192	84.641602
128.106934	30991.017578
128.11969	230.039536
128.127197	18.039703
128.730621	18.492443
128.959579	12.927285
129.101883	34.108681
129.181351	19.448185
129.281677	12.101272
129.414978	17.273769
130.29892	14.017032
152.062683	71.316032
165.071457	196.344391
167.085236	1036.985962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219158
PEPMASS=318.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Obatoclax [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1c(C)cc(C)[nH]1
INCHI=InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3
INCHIAUX=CVCLJVVBHYOXDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219158
SCANS=7675
44.013298	124.0
68.012413	346.0
77.039841	117.0
92.049667	115.0
107.074173	108.0
108.080742	310.0
114.04734	121.0
115.054337	258.0
118.062775	547.0
124.424072	11.0
129.384918	47.0
129.717422	94.0
131.060699	112.0
132.064102	124.0
133.082214	79.0
141.058807	189.0
142.065262	318.0
142.074615	83.0
144.039932	266.0
150.144165	11.0
165.296021	11.0
169.075211	143.0
185.068542	205.0
208.061829	63.0
211.083527	31.0
221.105301	100.0
232.098251	61.0
258.091278	123.0
260.119629	216.0
269.106537	77.0
271.108856	231.0
271.119934	97.0
277.134552	27.0
277.22345	43.0
284.265472	45.0
285.134674	52.0
286.103699	322.421783
286.133698	3672.74707
286.159302	11.0
286.167267	102.0
286.183228	80.0
286.297485	11.0
287.12384	208.0
288.112549	1166.0
288.65152	32.0
290.134369	89.0
291.092896	26.0
301.127472	87.0
302.131866	407.0
303.123932	169.096771
303.136993	2569.876465
303.15863	58.0
315.249023	23.0
318.158844	1587.312988
318.223083	61.0
319.013672	38.0
319.274628	24.0
319.325134	28.0
320.311005	44.0
670.249207	11.0
934.554199	11.0
1064.849976	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219159
PEPMASS=360.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazasubrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2
INCHI=InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)
INCHIAUX=FREWOKWARGJVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219159
SCANS=7676
43.018394	4687.200684
43.022915	148.40184
68.0131	266.059814
77.038368	1456.298584
79.054527	433.215057
81.035248	141.207092
91.053528	222.707886
93.07	615.143616
94.994583	33.688335
97.01078	305.047363
103.054352	43941.339844
103.066551	423.833191
103.348099	35.131351
103.354424	52.755695
103.865112	24.27499
104.802307	77.124466
107.036133	150.27829
107.046242	113.715424
108.044434	2220.195557
109.866348	26.90666
121.064568	6729.004395
122.004738	233.608459
125.004761	1322.814331
131.048981	1587.998291
136.0755	279.243774
140.017426	1030.311157
140.027649	109.249023
149.05954	3518.161133
149.074509	53.343174
150.000763	1611.645752
151.008392	10460.296875
151.019547	175.211411
153.004013	244.985367
154.986038	352.747772
156.979843	133.429398
165.977219	111.504738
179.04071	854.989136
182.973831	127.562286
182.980652	689.301147
183.988037	21637.119141
184.011307	179.114288
185.20047	34.167923
185.98587	1026.220337
210.916077	108.190987
212.019852	53349.847656
212.036804	229.236252
212.239304	17.060825
212.438843	15.744577
212.448013	33.368919
212.709488	34.309216
213.061966	35.131351
213.154602	20.609241
213.183914	17.248802
213.563889	19.645811
214.015976	1981.884033
214.874161	25.426809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219160
PEPMASS=321.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1194044-20-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2c(F)cc(F)c(-c3cncnc3)c2)CCSC(N)=N1
INCHI=InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)
INCHIAUX=MJQMRGWYPNIERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219160
SCANS=7677
24.145008	104.0
36.029823	89.0
39.023354	137.0
43.030018	464.0
44.980286	112.0
50.735138	108.0
53.038383	127.0
54.03471	122.0
55.036808	101.0
56.590298	133.0
57.012878	138.0
57.184963	108.0
59.990143	1945.619873
61.016808	105.0
74.609657	131.0
75.003593	103.0
77.016701	5303.0
77.0233	136.0
77.039848	109.0
78.016167	102.0
80.046257	97.0
80.053284	93.0
81.045319	503.0
93.015076	119.0
97.779388	106.0
101.0159	88.0
101.020638	117.0
102.025528	87.0
107.979691	102.0
115.030655	95.0
125.037994	117.0
126.033997	100.0
127.033348	195.0
133.04599	105.0
140.049896	173.0
141.070969	303.0
142.046539	104.0
143.02533	96.0
145.042953	163.0
150.033188	232.0
150.82428	86.0
151.03479	3749.431885
151.053116	128.0
157.03215	129.0
158.041077	716.0
163.035339	1878.0
164.042038	404.252502
165.051331	1072.456421
168.045471	133.0
169.044586	93.0
170.040405	847.596619
170.052567	1475.0
171.06015	3463.797607
175.034103	229.0
176.03302	143.050995
177.037415	430.141785
177.050278	2396.0
178.046173	962.0
178.066422	168.858398
181.043335	101.0
185.047379	153.0
185.051849	93.0
189.037659	194.0
189.050858	744.0
189.962448	93.0
190.04509	2239.0
190.057922	2053.473145
190.987732	100.0
191.038879	857.06427
191.065994	8182.226074
192.06218	307.519592
197.050385	200.0
198.070099	1852.837158
198.087158	107.0
199.067627	140.0
200.041611	94.0
201.049896	952.0
201.060303	105.0
202.045364	357.0
203.04097	463.774689
203.053238	6754.493652
204.037628	97.0
204.049545	7656.0
204.057571	436.0
204.064194	355.0
204.080978	141.0
204.222336	137.0
205.046967	198.192047
205.068237	369.0
210.056778	153.0
211.064041	166.0
215.967255	88.0
216.05188	220.328262
216.060837	744.579895
217.032608	133.0
217.057068	12597.383789
217.071899	476.0
218.077042	11578.625977
218.095932	92.0
224.074142	119.0
225.083603	524.906921
225.090149	180.093094
228.062561	259.0
229.054596	741.0
230.065598	3635.0
230.087936	124.0
233.08992	107.0
233.106705	109.0
234.090897	218.0
242.063522	98.0
243.071167	1701.176025
244.080627	355.491577
244.699966	131.0
244.825272	118.0
245.044434	124.0
245.076004	115.0
245.088242	34148.0
246.122086	107.0
263.04303	265.937195
277.066589	91.0
279.074768	373.0
304.071686	937.400452
321.098267	1755.331421
321.154846	94.0
322.114014	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219162
PEPMASS=402.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FOMINOBEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl
INCHI=InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)
INCHIAUX=KSNNEUZOAFRTDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219162
SCANS=7679
44.049847	3429.674805
51.023098	190.675781
62.963642	163.137299
70.065445	263.825134
77.038727	7229.786133
77.049026	78.311913
86.061165	92.490257
88.075806	4303.105957
91.054031	1074.563477
95.04921	380.8479
100.077301	268.303162
102.033684	465.780396
105.033234	43525.835938
105.045654	681.44397
105.600021	10.485324
111.993965	50.107956
117.057289	243.27832
120.044594	179.353134
130.039658	377.169403
138.010468	356.071838
140.00795	64.53183
140.026199	798.484314
142.023392	88.550682
157.092758	73.63549
157.098663	50.899708
159.112793	9092.168945
159.128708	51.172024
160.118454	110.54277
165.950485	81.227959
166.005402	34718.230469
166.018539	190.384491
166.035034	29.498932
166.039108	30.958403
167.039169	50.506214
167.076935	17.23488
167.840698	38.002747
168.002029	3808.866699
171.113327	31.694195
191.0737	86.361282
208.075974	266.444427
208.084488	65.492027
209.084747	333.351135
226.041153	231.345398
228.056473	216.831039
244.05217	19331.804688
244.071869	147.614243
245.072296	80.630577
245.41394	31.253189
245.686157	37.366264
246.80014	17.937309
287.092743	921.128662
402.156219	101.066132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219163
PEPMASS=456.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12
INCHI=InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
INCHIAUX=JGPJQFOROWSRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219163
SCANS=7680
42.034237	281.493774
55.018166	111.397415
57.044411	382.983551
66.034172	281.60083
70.028709	3817.590576
70.0653	281.49588
72.045036	60.353523
84.054962	144.779282
86.059456	303.250549
88.075645	2084.16333
96.003067	29.97694
114.055374	1209.470703
121.009834	109.112617
122.004196	133.832275
130.052155	129.131348
135.026917	284.485168
136.020096	311.838043
138.011993	259.463531
146.005859	212.358398
149.017227	206.459229
163.030731	296.16394
165.069946	75.562378
184.033401	103.430099
190.043579	262.790588
204.059784	382.784515
204.078934	97.695869
222.036453	202.92308
235.099228	74.101082
237.106277	68.801651
246.011215	42.13702
258.010864	54.867596
258.017822	118.452934
271.075623	99.874672
274.026703	145.905396
274.123627	126.756317
283.093506	40.511871
291.068359	132.72438
292.076599	713.505676
297.08786	105.076607
299.029388	52.196972
299.040466	204.397064
299.086853	32.262993
300.068207	52.641846
303.119232	71.411659
305.083679	115.524948
307.091827	75.658913
307.1008	227.89241
308.083344	1358.246094
309.089935	1377.230835
314.038177	609.421265
316.037659	117.608612
325.084961	311.192535
327.046753	18909.015625
327.069885	82.610527
328.032745	175.078033
328.068848	97.890404
329.056854	164.702606
335.065796	17.659863
336.077026	252.534424
337.089722	43.154911
341.062042	3595.109131
341.082245	38.417576
343.06015	636.84668
369.057251	2369.141846
371.071442	217.252487
373.059326	144.111816
387.095734	66.425331
402.098602	22.199965
404.094727	14.007258
415.098297	44.946175
422.13681	156.54892
428.108032	732.763428
430.107056	105.528183
456.12558	9526.756836
456.146881	82.114876
458.149963	40.113415
458.239258	58.168991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219164
PEPMASS=318.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxyphenisatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219164
SCANS=7681
26.119337	109.0
48.364983	11.0
55.018166	103.0
74.666641	152.0
91.713943	11.0
115.053093	149.0
118.060532	70.0
130.064682	78.0
130.071854	127.0
136.978622	88.0
141.069244	169.0
144.887131	11.0
151.05368	538.777771
152.045761	114.0
153.070023	78.0
167.07193	328.0
167.081802	139.0
168.080536	814.772522
169.064758	283.0
178.062943	89.0
179.059845	66.0
195.072556	120.0
196.075287	2224.0
196.765289	11.0
197.057404	234.0
223.0634	145.0
224.070801	6372.0
224.11412	54.0
224.396347	30.0
225.090942	37.0
225.64267	45.0
225.810211	12.0
290.118317	87.0
317.220856	11.0
480.375366	11.0
638.098938	11.0
950.175415	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219165
PEPMASS=390.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reproterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219165
SCANS=7682
107.048477	70.870499
136.050598	82.903008
136.085983	455.16571
192.102188	495.336823
221.102707	1894.576294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219166
PEPMASS=360.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazasubrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2
INCHI=InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)
INCHIAUX=FREWOKWARGJVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219166
SCANS=7683
43.017754	4766.143555
68.013367	175.023911
77.038757	2245.011963
78.234047	50.560303
79.054123	998.118347
80.049049	304.823486
81.0327	303.929138
91.054672	730.476624
93.069786	701.701111
95.049194	184.924225
97.010101	506.745789
103.029541	40.230309
103.05397	65445.832031
103.066032	669.166504
103.343346	30.300106
103.803566	23.0
103.843323	19.381857
103.857117	30.300106
103.915977	16.230309
103.981873	40.693916
104.623611	45.539383
107.036476	236.008972
107.04985	201.447617
108.001839	55.845463
108.044403	3584.972168
108.053558	332.143646
121.064545	7942.612793
121.074326	180.733826
122.006149	309.511444
123.998055	123.918251
125.00544	1827.463379
127.975021	87.306084
131.048813	2475.476318
136.074768	245.670013
140.016006	2177.243408
149.060028	3467.428223
149.071701	87.297119
150.000793	2671.734619
150.011627	114.760727
150.293793	32.236286
151.008377	16316.041016
151.022476	194.363922
152.004608	138.421783
152.032898	82.830521
153.004135	168.681961
154.985001	386.511444
155.991928	180.533401
156.978088	135.944473
156.983124	67.198105
165.977325	182.276199
179.039093	911.985046
182.980225	1760.439331
183.988251	31558.564453
184.004562	166.206406
184.939362	46.921238
185.008057	175.348984
185.984512	1142.524292
211.927032	90.130623
212.019958	78397.125
212.037369	1342.7323
212.843124	38.078762
213.504074	11.0
214.014603	2364.370361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219167
PEPMASS=402.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FOMINOBEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl
INCHI=InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)
INCHIAUX=KSNNEUZOAFRTDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219167
SCANS=7684
42.034325	158.864578
44.04953	6505.428711
51.022953	262.878296
62.963154	75.663681
70.064575	92.553818
77.038277	10515.806641
77.047691	105.157295
77.56472	11.760427
78.100296	30.081873
86.059799	162.387695
88.075272	7083.240723
91.053947	1130.397949
95.048492	741.459167
100.074875	419.038849
102.034058	429.061737
104.99791	23.520855
105.005959	58.486946
105.015289	51.913773
105.033218	61738.507812
105.045334	1223.862671
105.185501	23.464685
105.244286	16.88286
105.32309	18.265276
105.329773	53.638088
105.336121	77.285324
105.818138	34.425205
105.920158	19.717901
105.969803	16.798605
106.053047	43.527023
106.091576	60.521572
106.10067	14.660412
106.128311	38.446068
106.190575	53.076393
106.461853	10.490352
106.525063	21.822741
110.998055	95.430984
117.056541	386.93103
120.044647	157.896164
125.012047	92.111732
130.039719	480.072723
138.010361	625.41333
140.025879	1033.034058
152.026718	209.674164
154.039948	11.222346
159.112625	9821.470703
159.126526	80.266548
160.109436	80.294342
166.004837	41584.917969
166.016846	190.015762
166.378052	41.001644
166.386887	17.395153
167.015198	15.05092
167.026642	43.947647
168.00177	5509.310059
168.012878	141.995255
168.43895	14.638977
169.10553	28.04674
171.112976	96.392639
176.070953	55.925476
208.076721	766.888245
226.040558	193.47554
227.024414	39.747414
227.046738	40.481049
228.056961	54.277889
244.052261	22432.470703
244.065323	30.87158
244.071655	58.420368
246.033798	66.717484
246.067276	57.204014
287.084808	96.828369
287.094788	872.840759
289.092621	79.019981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219169
PEPMASS=456.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12
INCHI=InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
INCHIAUX=JGPJQFOROWSRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219169
SCANS=7686
42.034885	241.0
44.04863	62.0
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57.043701	213.0
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120.03846	111.0
120.99884	78.0
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143.071014	139.0
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235.859543	26.0
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252.367218	11.0
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272.082123	115.0
278.073303	56.0
283.077026	49.0
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298.201294	13.0
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316.023895	30.0
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325.086243	56.0
327.048126	5288.501953
327.059357	196.0
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327.694275	54.0
328.035797	101.54052
328.522156	24.0
328.835358	13.0
331.072021	54.0
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341.059723	914.843201
341.080017	136.0
343.060486	422.060883
343.081451	96.0
362.053894	77.0
368.688507	13.0
369.053833	540.0
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428.100861	296.0
430.097412	56.0
431.884216	68.0
452.825806	97.0
456.12561	2354.294189
456.152588	298.002167
457.372498	13.0
457.641266	24.0
457.947052	51.0
458.172272	148.0
458.828064	23.0
545.728455	11.0
553.711975	11.0
629.368652	11.0
1009.347595	127.0
1190.254883	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219170
PEPMASS=318.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxyphenisatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219170
SCANS=7687
115.053535	173.464005
121.039238	87.816658
141.069031	492.912628
144.055939	28.275017
151.054184	223.582794
154.064819	108.101036
167.072937	687.073853
169.064362	141.170273
178.063889	273.921753
196.075333	2528.697754
197.060226	276.211426
207.065918	52.23386
223.06398	385.656708
224.070648	9106.901367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219171
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexoxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219171
SCANS=7688
33.317245	16.182093
39.022877	179.076797
41.038887	474.727997
42.034233	191.176865
43.017998	447.443054
43.054344	183.887543
44.049656	2456.900879
45.034389	26.308287
53.038094	104.305138
54.036366	82.030037
55.017254	111.333771
55.054264	2023.299194
56.049347	1316.728882
57.033852	1170.849365
58.028648	122.587967
60.044163	208.894058
65.038216	149.022079
66.046387	92.649231
66.932816	34.287228
67.041321	114.064445
67.054016	1135.262573
68.0494	1231.079712
68.056343	74.630348
69.033371	55.596233
69.070183	1017.356567
70.06501	309.785217
71.048912	48.905468
71.085579	96.809479
72.044159	15.779059
74.0588	179.369034
74.065102	27.174498
77.038551	475.431274
79.054131	2954.011475
79.063889	38.838371
80.048508	207.970093
80.102394	17.209476
81.069595	5717.370117
81.07666	53.490467
81.830055	13.88724
82.064621	1959.770508
83.085838	246.794342
84.080673	8353.152344
85.062119	30.500721
86.059181	96.868759
86.096878	212.354889
91.054794	223.777023
93.06958	403.25177
94.06498	66.255249
95.050499	75.727409
95.072777	157.670395
97.064392	885.576294
97.088211	186.076981
98.095604	479.172516
99.08049	362.797272
100.111481	258.959564
100.122314	49.094494
105.032997	331.309296
105.047775	55.738857
108.080536	1627.079224
110.096046	7360.720703
110.104073	89.448151
110.108406	46.495495
128.027145	28.726515
128.10672	30443.052734
128.114731	31.127146
128.121658	125.346306
128.128326	29.942501
128.434921	19.02256
128.741867	11.512468
129.016769	18.078983
152.062347	231.4263
165.069	134.578949
166.073944	110.855759
167.084778	898.077271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219172
PEPMASS=390.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Reproterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCNCC(O)c2cc(O)cc(O)c2)n(C)c1=O
INCHI=InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
INCHIAUX=WVLAAKXASPCBGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219172
SCANS=7689
20.108912	11.0
25.842773	11.0
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162.085999	43.0
163.221725	11.0
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221.103058	1911.0
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248.113754	122.0
250.134125	82.0
315.113525	151.0
356.140686	88.0
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372.165344	117.0
464.257721	11.0
471.814453	20.0
491.850555	11.0
592.838379	11.0
659.099304	11.0
755.933167	11.0
758.993713	11.0
844.020264	11.0
1000.291016	11.0
1055.37854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219173
PEPMASS=360.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazasubrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)nc(SC(C)(C(=O)O)c1ccccc1)s2
INCHI=InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)
INCHIAUX=FREWOKWARGJVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219173
SCANS=7690
43.02858	3027.423828
77.041939	893.86554
79.058189	872.166687
80.052223	191.595993
81.037682	159.458328
91.056908	370.56076
93.071373	235.893997
98.020584	110.356277
103.055679	36209.324219
103.063705	107.186058
103.068489	228.36882
103.689346	35.411919
104.067108	139.366837
108.045441	1799.286987
121.065605	6665.474609
122.005783	237.192001
125.004883	754.712341
131.050217	1128.499756
136.206924	11.29404
140.016479	931.054443
149.060211	3550.3125
150.001144	1918.952515
150.02507	108.708603
151.008499	9200.320312
152.454865	12.11788
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155.996597	367.734985
156.978043	79.761597
165.979645	81.46888
179.038544	688.685974
182.980209	794.645935
183.988647	20593.191406
184.001404	224.875763
185.984055	988.165955
211.97052	59.639759
212.019714	56463.984375
212.037628	383.435669
212.050293	27.00132
212.442505	86.243675
213.269714	37.823841
213.341766	36.059601
214.01564	1602.834717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219174
PEPMASS=402.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FOMINOBEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)N1CCOCC1)Cc1c(NC(=O)c2ccccc2)cccc1Cl
INCHI=InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)
INCHIAUX=KSNNEUZOAFRTDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219174
SCANS=7691
44.059765	6847.339844
44.066559	121.56353
44.442802	42.815613
51.030991	348.590302
62.433666	51.135761
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70.069374	151.150497
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102.035553	645.511902
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105.034996	66068.21875
105.046875	1264.809448
105.131638	25.552025
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117.058655	693.119324
130.040985	549.938232
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140.026169	971.141541
142.023331	188.317535
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152.024094	129.860062
154.042191	81.20639
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159.11264	10738.939453
162.814514	17.742035
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166.997864	128.358841
167.019165	248.403809
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167.501297	47.108238
168.002518	4783.772949
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180.080933	71.52092
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226.040909	319.985321
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244.051971	21537.070312
244.070663	26.995943
244.711105	31.168175
244.915421	47.389198
287.095551	1060.483398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219176
PEPMASS=456.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(sc(CCC(=O)N4CCOCC4)c3)-n12
INCHI=InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3
INCHIAUX=JGPJQFOROWSRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219176
SCANS=7693
36.130379	46.914375
42.044617	381.087982
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114.055901	1671.683594
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122.00708	264.036255
128.049332	47.620594
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135.026123	306.760315
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162.013092	107.638939
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286.017822	98.972305
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289.07135	59.000275
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341.062256	3761.169434
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343.078705	57.448708
363.092194	31.380392
369.058105	2037.769165
371.074677	365.699341
402.101288	29.130928
428.108368	383.132385
456.107025	109.011017
456.126038	10217.583984
457.794617	13.46512
458.506134	12.841114
459.498383	15.057944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219177
PEPMASS=318.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxyphenisatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219177
SCANS=7694
55.024914	86.62957
69.00087	41.848171
77.041138	72.039734
93.035172	64.231911
115.053307	80.710815
141.070343	409.178101
151.05426	407.130737
153.057983	87.176559
155.075119	55.295486
167.073395	502.819855
168.058411	48.860504
169.06459	313.603973
178.06366	362.759583
196.055527	77.493599
196.07518	1997.961426
196.09108	60.873386
197.056946	234.718918
197.062958	39.866867
207.06839	134.196487
224.070633	7462.416016
225.067932	59.833027
225.099533	24.286993
228.078751	24.80394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219178
PEPMASS=340.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxyphenisatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
INCHI=InChI=1S/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)
INCHIAUX=SJDACOMXKWHBOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219178
SCANS=7695
27.528603	11.0
39.657501	11.0
40.536217	11.0
58.188957	11.0
155.270737	11.0
156.085938	11.0
160.122421	11.0
160.448517	11.0
167.763611	11.0
200.47406	20.0
201.881943	11.0
234.236664	11.0
263.388397	11.0
308.425659	11.0
321.672302	11.0
327.796936	11.0
406.329254	11.0
414.551208	11.0
415.613556	11.0
471.323303	11.0
471.97821	11.0
480.739868	11.0
518.035583	11.0
528.136475	11.0
562.595154	11.0
573.104492	11.0
575.242126	11.0
580.588562	20.0
604.907043	11.0
639.060486	11.0
652.759766	11.0
653.161133	11.0
666.734131	11.0
689.399414	11.0
699.041626	11.0
734.342224	11.0
756.365051	11.0
780.906433	11.0
786.922363	11.0
791.352234	11.0
822.926025	11.0
849.761353	11.0
908.9245	11.0
977.608643	11.0
988.383911	11.0
998.622498	11.0
1053.2771	11.0
1079.932251	11.0
1092.107422	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219179
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexoxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219179
SCANS=7696
39.03474	414.094879
41.050076	429.744141
42.04475	274.124939
42.121933	63.530838
43.029129	701.231445
44.059887	2923.527832
44.068211	102.405228
53.046227	120.306038
54.042053	92.952499
55.061714	1694.876953
56.056648	1176.626465
57.040287	1180.089478
58.035248	103.053902
65.044067	243.388336
67.059196	1526.711792
68.054482	1522.925293
68.059837	104.025177
69.074921	1342.871826
70.06897	301.247131
72.048225	102.639412
74.063477	128.879501
77.04232	757.19043
77.128227	12.682652
79.057716	2792.026611
79.063774	90.233154
79.741295	25.04427
79.8899	10.778305
80.052834	282.081848
81.072975	5727.910645
81.080284	86.264336
82.068466	1480.114502
82.083527	40.120056
83.050682	27.321058
83.08831	191.415054
84.068428	19.592451
84.083801	8914.837891
86.062904	61.971615
91.055595	263.851196
93.072311	281.888336
95.07518	313.207489
97.06694	746.257629
98.097588	534.100647
99.082726	311.296753
100.112488	40.271065
105.035294	261.522461
105.042381	100.675476
108.082024	1498.760254
110.09729	7911.681641
128.056992	33.207726
128.090088	39.842255
128.107498	32231.818359
128.121353	165.201782
128.925064	38.591286
129.104034	142.898315
129.5112	35.187405
152.062408	266.607208
165.070602	191.535843
167.085297	943.655518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219180
PEPMASS=443.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142638-79-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1
INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)
INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219180
SCANS=7697
42.034393	80.532791
43.018085	90.154396
44.050102	462.543488
53.040138	48.849739
55.053795	439.399597
56.049664	1825.740967
56.056305	35.609219
58.064793	57.133881
67.054108	138.733429
68.049774	419.333679
69.031662	48.628456
69.044579	53.76017
69.070419	162.693878
70.064682	286.396393
75.055229	981.138733
79.054092	310.470093
80.047775	127.486389
81.033585	505.188751
81.069832	213.720123
82.064758	370.601379
84.081039	283.461212
88.038452	47.412556
91.053802	311.666046
93.070648	186.329468
94.066063	75.727341
95.048622	38.968884
95.060486	35.839386
95.066605	22.116428
95.0849	132.519363
96.08049	32.968678
97.101036	81.150047
98.096489	121.701378
99.080109	24.600754
101.071739	62.528381
105.069122	144.556641
107.085289	541.76947
108.0812	684.171936
109.101448	300.425446
110.09655	1692.52356
110.111885	53.380882
111.079765	97.263779
112.076225	51.475948
112.113045	130.710693
118.064369	176.465546
119.08416	105.912926
124.111786	326.427643
126.127708	82.678116
127.095238	45.210567
129.064148	27.881798
129.069824	276.918732
130.064987	19875.216797
130.072189	42.404129
130.079788	129.6185
131.060349	57.963589
131.530807	21.426859
132.045151	95.40892
134.09964	47.703312
135.903534	19.79915
136.111862	4340.661621
138.120178	46.953503
138.128036	1466.907959
143.08284	19.29464
144.081665	99.590187
148.111847	44.599556
150.128754	62.218689
152.105988	207.346573
153.138275	1147.035034
154.12265	10468.910156
154.13501	142.665253
155.072876	76.943687
156.08046	3646.00415
157.093597	40.904926
165.136902	172.67659
167.155167	283.344513
168.079269	234.104889
170.058426	33.057293
170.096527	704.253113
171.149307	45.431007
172.075912	813.11084
172.086121	74.480797
172.112335	1726.580933
172.132446	691.63208
173.104874	163.449707
173.120178	73.110558
180.081665	134.263443
183.065994	77.348694
183.149445	1262.167847
184.15741	63.456692
189.138733	1657.96228
195.092255	70.274742
198.091034	10146.413086
198.113266	115.712791
199.082901	68.324104
209.130341	40.344147
210.160278	797.539429
211.123428	30.66114
211.143753	4778.395996
214.087967	37.493107
216.10141	657.364807
225.102158	45.949776
228.102966	38.116833
228.1707	1287.709717
229.153107	792.499268
229.157959	114.348862
229.167114	66.702759
230.151367	37.599312
233.128708	4348.246094
234.039276	18.778023
234.126129	31.858824
243.11261	142.502151
243.119385	47.749928
255.109146	139.78624
255.11528	34.714474
272.132568	68.791824
272.140533	711.360596
290.150482	4165.271973
292.173859	128.857513
381.268311	36.846569
408.248749	30.283882
425.25473	1530.970093
425.274292	49.241337
442.248779	29.788162
443.203064	24.792849
443.265594	17663.294922
443.287323	77.598984
443.293427	164.553909
443.67392	32.691463
444.027588	20.37776
444.895905	28.704441
445.095612	28.000778
445.73111	16.658325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219181
PEPMASS=389.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219181
SCANS=7698
39.022476	97.11618
39.024185	133.009033
41.026314	111.491959
41.038849	689.515259
44.04987	1183.584961
55.054317	1715.102905
56.049507	2333.039551
58.065613	1040.447266
69.056549	133.218246
69.070084	3349.096924
70.065292	754.275513
82.065315	285.448975
83.085533	229.345261
84.080666	5707.077148
85.088867	1193.268677
91.053665	149.810379
110.097214	408.348633
112.111778	22987.75
112.12281	95.790695
113.130005	24.318428
192.068008	93.799637
235.084641	158.082291
276.114288	74.781754
278.102142	124.15564
288.091431	93.808586
289.098389	141.302338
304.119171	1356.553589
389.208069	5983.583496
389.249329	63.418606
390.274414	82.772812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219182
PEPMASS=491.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-26076713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CC1CCN(C(=O)CCc2nc3c(cc2)CCCN3)CC1)C1CNc2ccccc2C1
INCHI=InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,20,23-24,31H,3,5,9-19H2,(H,30,32)(H,35,36)
INCHIAUX=AJVBWPQQXWRZHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219182
SCANS=7699
147.092575	64.528885
161.105865	23.209021
189.10199	2404.05835
189.113907	87.61393
227.056473	77.011047
415.164185	47.301262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219183
PEPMASS=315.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-184298 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1
INCHI=InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3
INCHIAUX=PIKCALBGLDBAKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219183
SCANS=7700
41.038387	64.990005
43.054626	234.657578
57.069752	239.289764
68.050095	191.477783
70.065086	1800.478638
71.061371	161.959915
86.964462	55.615067
98.998894	81.848679
108.983696	1079.017944
114.117249	92.30619
126.994102	208.302429
128.003967	132.048386
144.960144	2905.969238
145.004333	63.325722
146.957428	203.223495
146.974808	75.178116
154.996628	49.405273
158.975067	86.304115
162.970749	159.036896
172.955292	18722.910156
172.966843	2536.745605
172.974579	107.125374
172.991135	36.689655
173.953613	110.600143
174.137833	20.623438
174.952026	1662.383423
174.958084	49.793941
188.002014	77.095123
189.981186	113.665161
212.997299	393.75766
215.995163	92.425987
231.009125	127.069626
242.013046	311.728119
244.010025	42.360374
246.043961	56.978722
248.038513	56.151497
259.038849	87.562843
269.058868	34.694126
287.062286	80.851082
287.071655	1364.344971
315.102112	1217.179443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219184
PEPMASS=316.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1
INCHI=InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
INCHIAUX=DGBIGWXXNGSACT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219184
SCANS=7701
79.041656	54.475536
93.057472	56.554859
103.04277	108.793396
104.049774	229.637421
120.044922	58.069107
125.012314	89.731194
129.044922	269.407471
133.050995	84.107155
138.010635	101.931595
151.052597	145.4478
158.048035	231.878403
165.070465	68.212822
167.072006	78.15361
176.047302	86.027977
178.063797	65.053802
179.07283	325.898529
187.025604	39.683018
190.065323	252.680847
193.088028	49.045624
195.09079	21.434025
205.079315	91.718491
206.083969	209.186813
207.090942	452.434937
208.071808	45.946289
214.043228	445.452332
223.087311	272.352783
230.037445	54.30109
241.051056	268.171082
241.060806	53.633137
245.046509	65.380585
251.083542	136.873535
269.04715	320.318329
270.055542	8328.296875
270.074341	90.384193
271.052338	22.646204
271.065643	15.235863
272.044861	73.103699
272.089172	15.980891
285.038635	78.195656
288.05484	98.281281
302.044617	53.450558
316.048035	2851.343262
316.066711	127.051468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219185
PEPMASS=460.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL425690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219185
SCANS=7702
78.034904	35.53532
104.049278	191.736725
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119.0597	57.362827
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129.046204	107.763298
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132.063187	36.475842
156.055054	137.175705
158.059616	163.154816
167.060471	27.669395
170.071991	62.159866
173.084244	67.693459
183.053986	27.521332
185.067581	34.693802
185.078232	17.980795
194.069275	112.620544
217.086609	60.492752
233.082779	24.039589
245.084198	24.416204
260.106934	286.051666
276.101837	154.583084
285.114349	26.535854
288.102325	892.137634
289.095947	15.019235
289.110657	15.715909
292.875793	11.881191
297.114075	541.965271
298.112488	108.174889
322.111115	28.434765
340.077545	14.084464
340.119232	11144.583984
340.136414	141.801437
340.146606	61.921608
340.160553	10.634225
340.22879	10.987535
341.10318	49.046326
341.13678	65.225975
343.593231	10.110298
460.176178	80.416946
462.182709	18.813374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219186
PEPMASS=394.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WR99210 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
INCHI=InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
INCHIAUX=MJZJYWCQPMNPRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219186
SCANS=7703
41.038948	167.907623
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42.033428	105.709152
42.036091	46.721073
43.021286	47.123463
43.029556	1079.169067
44.049725	69.52993
54.033615	81.590149
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58.039997	1439.651123
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58.071079	96.988518
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71.023918	67.995193
72.044174	629.068298
74.059982	329.100433
75.042633	205.726654
81.046066	125.915382
82.041016	151.149384
83.035225	680.370056
83.060272	2199.535156
83.071533	22.78491
84.019173	207.896622
84.055466	270.336487
85.050858	1973.465576
86.035057	572.644104
97.064072	117.077713
98.071289	531.699951
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100.036568	296.18631
100.08445	135.39505
101.046036	810.777832
113.045776	157.396515
116.07962	41.954956
123.0662	288.000122
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126.06575	109.397255
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142.071091	62.615681
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147.963974	63.025517
153.079727	63.78257
157.094772	78.36245
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161.964066	111.53125
165.009399	37.682217
166.018051	133.457809
166.923218	282.047516
166.937073	34.949532
168.917633	246.408508
172.957031	58.22831
172.966339	94.23909
172.992142	67.437325
176.947647	57.746147
180.937302	93.334213
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186.965881	121.523636
187.978867	177.273026
194.917511	423.090363
196.912766	175.436264
196.931122	238.966614
198.931152	59.994492
201.994141	984.262756
203.990585	305.194336
208.933136	578.429749
210.928772	537.094604
217.982071	66.573433
217.989365	269.086334
218.011658	52.125477
219.987595	85.686661
223.94252	49.726631
225.937195	91.244659
236.938507	237.66983
236.962402	1060.863037
238.937454	178.483871
238.960571	579.088135
252.958389	58.166965
261.932861	82.005394
263.931152	107.816658
278.958069	322.736938
294.98114	136.375061
312.0065	726.652283
314.002319	399.003815
337.003021	1249.205811
339.000641	786.68573
352.041199	71.170845
354.038086	63.851368
377.031219	265.229156
394.059265	975.386597
395.065521	30.38571
396.045288	56.948341
396.056274	466.575775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219187
PEPMASS=257.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pterostilbene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1
INCHI=InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3
INCHIAUX=VLEUZFDZJKSGMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219187
SCANS=7704
77.037727	239.279465
91.053947	297.534241
105.069984	228.696075
107.049805	409.263153
119.049141	199.93689
128.061493	324.087585
141.069214	138.235672
148.053101	215.221939
153.07016	566.772705
165.06897	169.057526
181.064301	145.610855
210.06665	123.402657
226.094757	149.4823
227.068771	83.487656
242.092987	343.903961
257.115051	149.019104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219188
PEPMASS=312.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Val-pro-pro [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)
INCHIAUX=DOFAQXCYFQKSHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219188
SCANS=7705
55.054035	219.084793
68.050056	31.866564
70.065216	2821.785889
70.074211	53.712032
72.080925	695.086731
98.05896	75.155937
116.070717	210.266693
126.057182	27.700459
169.13501	38.904667
213.118271	22.606134
213.124512	355.511658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219189
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219189
SCANS=7706
67.055031	200.708771
68.050003	191.376114
69.070419	208.727676
72.024963	108.56514
72.044411	6490.681152
72.050262	85.291733
77.0382	187.319366
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93.056839	143.304306
94.065155	285.453156
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106.065544	283.473602
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132.055817	897.596069
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149.082001	1736.30542
161.08223	6535.874023
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187.09816	293.21814
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199.096115	171.617996
213.112488	1183.761841
214.11087	57.748978
215.129501	2963.365479
225.112885	262.805298
227.128799	1689.95752
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229.144104	332.248535
231.112671	108.967583
243.124237	8804.602539
243.897232	16.365322
244.060776	12.590055
244.123383	398.82135
244.155701	4697.717285
244.175217	33.088261
254.140564	488.788788
272.150391	7756.387695
272.168884	86.653984
276.032288	18.314512
423.216522	571.980774
435.213623	846.292725
435.230316	102.292023
452.239685	1726.036499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219190
PEPMASS=507.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefditoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)
INCHIAUX=KMIPKYQIOVAHOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219190
SCANS=7707
98.006096	125.749275
112.020317	96.529243
125.004105	523.218262
126.01181	915.160583
156.020584	158.574799
163.045288	92.823586
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180.008942	76.57383
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197.04805	450.645233
210.014633	148.29628
213.042389	104.77803
221.022522	80.470757
223.035538	232.922775
241.037872	381.699066
350.028168	109.793861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219191
PEPMASS=391.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO
INCHI=InChI=1S/C20H20ClFN2O3/c21-14-6-7-18-16(12-14)20(15-4-1-2-5-17(15)22)23(9-11-27-20)13-19(26)24(18)8-3-10-25/h1-2,4-7,12,25H,3,8-11,13H2
INCHIAUX=WHWYGOJYSGHDSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219191
SCANS=7708
45.033623	34.425217
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391.149536	17.083899
391.154358	12.583426
392.127594	59.551407
393.116089	51.478771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219193
PEPMASS=358.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL566374 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNc1ncnc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)c1
INCHI=InChI=1S/C17H16FN5OS/c1-3-19-15-8-13(20-10-21-15)14-9-25-17(22-14)23(2)16(24)11-4-6-12(18)7-5-11/h4-10H,3H2,1-2H3,(H,19,20,21)
INCHIAUX=VIMZQOMKOLTMJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219193
SCANS=7710
71.060097	57.668999
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136.055496	7791.47998
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149.059067	37.66592
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162.011749	38.544052
168.059723	84.385109
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207.062363	18.613958
234.079636	386.970795
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257.119629	142.746841
283.099152	145.974854
299.078705	26.770195
317.088318	521.277283
338.098572	58.346088
338.108063	60.673756
358.113342	6046.709473
358.143097	22.247377
359.138947	35.539444
359.253906	12.667605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219194
PEPMASS=441.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOSPIRONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
INCHIAUX=ZFZPJDFBJFHYIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219194
SCANS=7711
42.034248	108.645088
44.050022	187.95137
53.042439	44.653591
54.034599	34.596363
55.05447	752.75354
55.062061	49.416664
56.049351	562.603394
58.068211	61.736004
60.045238	187.8647
65.039009	41.444168
66.048119	49.122246
67.05407	1175.069458
68.049355	106.000519
68.997223	26.94446
69.033813	31.114357
69.057404	118.702827
69.069618	86.236549
70.065033	489.820251
72.044968	91.001915
72.081123	2010.202759
77.037872	69.041481
79.053947	663.645996
80.049301	36.651497
81.069862	4401.034668
81.076462	58.73349
81.082817	70.405594
82.064941	65.300812
83.060883	105.115128
83.086311	87.180794
84.045547	129.591293
84.067558	127.832161
84.081322	387.466766
86.024521	38.283546
91.05455	64.968666
93.069695	143.758759
94.064873	72.439377
95.049248	177.1297
95.085381	5328.70166
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96.081612	256.820282
97.076164	229.448074
97.101379	199.616455
98.060318	394.655304
98.096359	4912.770996
98.10601	66.054543
105.069206	93.261909
106.064629	87.055962
107.085976	610.02124
107.091728	30.932745
108.080795	138.804077
109.010391	213.153076
109.064796	6783.936035
109.074936	44.872814
109.101173	3745.953857
109.108162	70.964622
110.097015	373.05835
114.09066	73.294899
117.056694	46.389584
122.096474	191.756973
123.025284	202.13855
123.070557	41.795094
123.08049	2612.827148
123.094154	75.075439
123.102547	27.003483
124.112137	681.128357
126.091728	564.609253
129.0439	27.932281
134.006302	258.697754
134.095459	168.553604
135.08017	92.645515
136.021896	799.919556
140.107025	2134.568848
144.067032	90.859337
147.026688	45.575085
149.041519	36.26347
150.02533	153.079498
150.03746	387.75412
150.09201	241.726761
151.042923	58.612957
151.075775	227.001251
152.096161	77.45742
152.10704	5956.15625
152.14415	25.803768
160.022644	74.970695
161.015945	90.068298
163.03302	163.286819
168.101898	3059.127686
174.037323	58.841969
175.031494	51.42194
176.043594	46.735924
177.048004	10631.461914
177.063782	115.451332
178.046188	43.476467
179.044006	178.679901
180.101822	2832.718262
186.039383	50.650146
188.04129	59.708508
189.044098	50.471355
191.064941	134.525314
192.136307	26.159554
194.153549	206.090149
198.114639	65.09066
202.040543	42.048515
203.06282	632.272827
203.067963	48.44574
203.074249	42.606491
205.079559	1378.044312
205.106384	47.747875
217.066345	165.557632
218.078384	30.386225
219.073792	46.198273
220.09079	869.187561
220.130493	34.357861
222.136505	84.178238
222.149338	5004.8125
222.160721	39.759975
222.16716	46.66571
232.090179	43.287239
265.19101	2410.704102
266.188873	74.279175
274.13559	889.731323
291.205048	232.795303
305.209869	91.453445
398.195557	52.356968
439.214386	611.855469
440.236816	40.82856
441.214447	54.52462
441.232208	38560.640625
441.258118	210.578568
442.254364	25.641993
443.253571	44.10733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219196
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219196
SCANS=7713
23.051968	28.985529
24.672323	20.495264
38.015251	38.636696
39.021648	33.586876
39.023792	65.376305
41.038471	191.377441
44.0504	613.323853
44.993328	26.871153
56.050003	83.732071
57.070049	12985.394531
57.077927	186.043381
58.065262	2632.56665
58.975586	37.410854
62.00536	91.911537
70.063606	29.450556
71.073593	43.40712
72.042908	21.795166
72.080894	1418.706177
73.081017	80.418312
76.008957	35.47192
77.017082	45.393867
84.081848	99.427803
85.064667	268.987793
85.06472	34.97625
89.017044	219.362045
91.053307	68.34005
100.076508	129.669144
101.042702	18.99571
102.091721	680.86731
102.099632	59.695812
103.053917	133.692139
104.050316	415.029175
105.069252	23.090445
106.065323	2418.193115
106.076973	24.643532
116.049843	122.676987
117.069374	111.486824
118.064545	581.674255
119.048203	71.510132
119.058105	53.159248
120.080269	91.707695
130.064911	120.661598
131.060928	197.024124
132.069046	137.351868
132.081024	197.598938
133.076035	9571.652344
133.087463	145.581711
134.027206	47.900867
134.060562	24.998026
134.085281	32.37698
135.026093	25.752522
135.09288	15.755716
136.025238	22.874846
136.042343	1845.180786
138.058304	1307.40564
144.081573	601.102783
145.044601	57.848972
145.076187	376.95871
146.097641	61.690605
148.088043	126.894157
149.029831	226.201141
156.138184	735.705627
156.148438	54.188866
158.071747	51.099712
158.08522	37.581505
159.054688	62.143215
159.077774	265.822388
159.091644	166.205475
160.066803	118.907372
160.100891	131.767899
160.112503	49.800777
161.072235	3761.586426
162.069412	71.97982
163.033493	51.09399
163.050827	75.226753
165.048843	28.994507
166.056137	76.038994
172.102219	50.963425
172.112	381.501129
173.074417	38.829384
173.083069	142.62352
173.107346	1300.594482
175.031799	45.243992
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185.109741	30.507647
186.114487	132.451767
187.122116	534.813416
188.132065	584.627319
190.043335	1928.677612
191.055649	115.140366
192.058853	1388.891235
192.069809	68.377518
200.027512	60.98534
201.078125	42.020603
202.127579	60.628769
204.149765	17.286789
205.156448	42.320717
215.120193	36.616829
218.139236	66.478142
220.100189	6823.395996
220.115433	36.127239
222.09584	139.522232
232.14624	96.348854
245.130646	244.42157
251.083954	162.770172
257.139191	216.954834
258.145508	991.996704
258.157104	114.836098
259.154633	1197.703613
262.101746	83.226585
268.10434	70.037056
268.112701	783.334778
274.100433	1296.29541
276.11499	345.539795
287.057098	30.702978
291.127716	1302.329102
292.151367	26.780287
293.106628	153.213333
293.121033	50.777065
327.095123	652.927917
328.102905	29.388359
360.173645	124.412498
360.185638	51.570282
369.193848	119.27359
375.186646	64.292587
376.193878	989.616943
377.190582	43.559345
428.182587	207.904587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219197
PEPMASS=550.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219197
SCANS=7714
38.963505	177.858749
38.967422	46.731171
133.075806	13.655914
142.005463	30.569656
336.18219	14.554361
407.156616	34.823032
432.150421	20.403799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219198
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219198
SCANS=7715
67.03994	58.330013
95.071373	56.506832
126.031067	567.813416
178.0923	35.812241
187.051376	49.724068
198.11142	78.028763
208.128601	72.792015
254.126083	61.484402
256.143066	34.422218
279.116211	50.777733
279.126923	69.033302
281.139099	186.795624
315.090668	154.837799
334.122314	20.470179
349.069183	37.256027
359.117432	25.27825
371.115356	11.346725
391.17691	71.806473
416.162476	41.697025
416.17215	32.241772
534.222168	49.118683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219199
PEPMASS=429.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3
INCHIAUX=LEHFPXVYPMWYQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219199
SCANS=7716
43.017803	112.120781
48.984116	312.157288
65.041283	47.144066
67.053719	48.47501
76.978607	350.758484
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79.054176	73.08284
83.04895	44.098839
91.054504	397.216858
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103.052917	67.770775
105.070518	180.65625
107.085945	250.111542
111.079628	21.89864
117.07235	160.897537
121.064774	2567.198486
123.060181	86.953186
129.069275	94.586105
131.049454	43.886623
131.085541	100.68351
132.056854	90.920921
133.003662	90.472008
133.100189	65.554306
135.080429	279.870361
139.055176	205.484131
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143.083313	73.793671
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149.096497	109.081413
151.091934	42.789726
157.065659	118.057709
159.079575	322.208588
161.095322	149.288727
169.064941	154.507767
171.054794	39.676647
171.079987	202.800919
173.09584	229.009842
179.085815	123.38549
181.102432	56.837345
183.056549	56.34
185.070511	30.958185
185.094833	108.75515
189.073807	67.303612
189.105286	57.777428
197.097122	173.479263
199.111954	77.082985
209.070877	81.182373
209.09404	131.383423
211.110931	124.852364
212.133255	28.729284
219.114044	72.641846
221.095581	55.94558
223.110794	140.429764
225.126938	227.718277
235.114517	154.987518
237.126984	169.681091
239.144104	199.62439
250.136734	37.505692
251.104935	64.833725
251.141907	76.977013
253.12146	406.090912
258.103912	16.310587
261.128235	230.195724
274.135071	99.591713
275.143005	184.041107
276.152283	339.422119
279.138336	171.640442
281.13092	29.861609
294.161652	37.071018
296.155701	30.655466
299.119446	41.380566
299.146088	81.025078
307.172577	74.520668
317.148987	60.522175
325.136902	51.975811
327.114014	59.82605
353.130737	142.732361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219200
PEPMASS=394.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219200
SCANS=7717
44.049313	289.685486
55.053902	287.8573
56.049911	1155.476929
67.054085	128.262711
72.080833	236.923218
77.037758	1276.423462
82.064774	335.54248
84.069885	77.494179
84.080833	31968.427734
84.091225	244.772476
84.697983	14.903605
84.791412	20.375227
96.081039	218.540314
97.099815	66.820076
98.059631	84.395195
103.05426	195.832993
105.033012	4147.371094
112.075592	41148.523438
112.088005	469.477478
112.112061	948.704346
112.136559	58.032879
114.092583	125.802383
131.049866	88.039322
139.939743	84.044182
140.106857	64451.015625
140.121811	684.288879
140.4487	26.610914
140.455505	23.773031
140.643631	27.897484
140.711853	16.157314
140.932495	27.862347
141.071075	11.845582
141.276428	11.370714
141.283905	16.268547
141.81076	16.942287
142.108932	56.544445
158.117813	7415.463867
194.071289	154.87207
209.096375	1281.837402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219201
PEPMASS=432.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219201
SCANS=7718
38.963486	307.449249
140.10788	126.653496
140.115448	24.347111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219202
PEPMASS=416.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219202
SCANS=7719
44.049725	64.668373
55.054241	72.724258
84.080795	4598.190918
84.087303	62.399246
112.075729	7756.647949
112.089066	28.438641
112.11161	63.013729
140.094894	111.247345
140.107178	16784.054688
140.119614	121.393936
141.53743	21.575369
416.18396	1233.422241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219203
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219203
SCANS=7720
43.018589	209.967987
53.002285	74.645767
55.01812	231.278809
55.054543	348.448975
67.053993	874.570312
69.033638	63.376488
69.069527	106.714188
77.039032	162.013611
78.046677	429.671082
79.054443	1847.256226
81.033745	146.457809
81.069763	767.807861
83.013214	381.807922
83.04863	101.017029
83.086555	54.000141
91.054169	308.928772
93.057465	65.092094
93.069695	771.903137
95.015274	70.621346
95.049278	420.556122
95.085068	185.357727
97.028259	256.548248
99.008354	111.619354
105.056396	193.240952
105.069069	361.128998
107.013237	67.753105
107.049675	57.515945
107.085487	677.937744
109.028496	511.39621
109.065643	96.142868
109.100739	379.493683
111.045303	216.787521
111.051483	79.356201
113.024307	330.026184
115.053787	133.990265
116.061958	269.836548
117.069321	624.229065
119.048103	89.297348
119.088409	144.220139
120.043457	80.715752
121.028915	108.869858
121.065506	84.738358
121.102997	98.670029
123.044281	446.171875
123.080452	95.474915
125.023628	143.936462
127.038338	59.120705
127.054207	293.97699
129.069199	162.468536
130.065384	701.003113
131.085129	225.798477
132.080429	1849.428589
133.053604	113.228096
133.063736	153.612152
133.100647	257.271729
135.081284	573.746277
137.022705	538.350891
139.03949	408.066193
142.076462	62.594978
143.072861	307.752777
143.089188	77.346741
144.081177	2640.243896
145.051544	772.458313
145.067551	114.663414
147.078934	123.887161
151.039398	124.908226
153.052551	61.259773
153.09111	2244.672363
153.103043	61.849213
155.060486	98.581535
156.080399	279.040436
157.089722	421.678284
158.059692	225.474823
158.09758	197.282547
158.101288	87.08503
159.06778	625.133728
161.096756	176.454391
168.0811	107.092697
170.060989	57.792816
171.030319	226.702972
171.067474	92.033508
171.103043	71.165932
172.074951	533.045532
174.091095	71.152298
179.106323	635.90686
180.080597	66.949074
184.076294	176.547134
184.088821	111.581551
185.084213	706.580139
186.056015	129.464676
187.098846	2955.608887
189.093246	86.269325
192.066971	54.154354
195.1017	3288.703613
196.074692	106.768478
198.052353	106.287994
199.095642	81.440605
200.070496	125.431656
205.122986	79.502708
207.101608	8124.135742
207.110733	123.687202
210.089142	92.030464
212.109329	57.745937
213.07843	4097.007324
219.137222	88.286133
221.11673	909.023438
224.106964	131.330872
233.116257	1225.84668
240.103714	211.142761
246.131332	59.336224
247.131485	514.689514
250.121506	122.126419
264.138	112.207611
268.098663	140.297165
269.102203	140.958084
271.049042	139.021805
271.055389	178.934555
281.115509	121.370682
282.147858	140.636398
285.060638	77.237846
285.069885	338.723907
292.132111	76.048759
293.179565	113.412346
296.126465	193.597549
296.165009	205.197678
297.145355	93.701569
310.144531	1805.425781
311.050842	98.924454
311.086945	53.920887
311.184723	100.045013
321.171326	275.204773
324.15921	986.879944
337.025879	252.364441
338.175018	102.813759
339.184845	1127.755493
339.199738	53.116646
355.037628	146.194382
379.075104	632.300293
435.137695	78.933777
463.132477	980.970459
469.172943	64.278915
505.17923	2035.672974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219204
PEPMASS=501.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECLOZAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219204
SCANS=7721
27.454733	11.0
47.855106	79.0
47.887707	13.0
54.034664	92.0
75.995682	98.0
76.975029	11.0
79.053055	106.0
82.944176	88.0
84.941437	58.0
89.038361	112.0
92.057175	79.0
95.793854	70.0
104.061714	929.0
105.034569	11.0
111.95369	91.0
115.055878	88.0
116.048599	213.0
116.475357	30.0
117.069458	373.0
118.000763	124.0
118.065605	104.0
119.086624	102.0
128.060928	95.0
128.078705	112.0
129.056381	117.0
129.069427	428.0
131.046997	145.0
131.075043	92.0
132.080795	549.0
136.094025	12.0
138.023865	617.19104
139.965179	62.0
140.019073	194.0
141.960419	87.0
144.080994	391.0
145.053207	2454.574463
145.064865	73.0
145.08609	475.0
146.909378	50.0
146.966492	11.0
147.081726	209.0
157.089218	106.0
172.074112	123.0
173.082474	1038.0
173.533783	38.0
184.073257	218.0
185.082336	642.0
185.876099	44.0
186.093201	355.128906
189.127808	101.0
191.130402	2632.421631
192.150726	12.0
192.540634	26.0
193.029114	95.0
193.631836	11.0
194.056046	98.0
219.964767	56.0
220.046295	61.0
220.053299	103.0
220.976868	93.0
221.061325	232.0
224.060043	64.0
229.995026	41.0
238.019333	78.0
256.028625	8324.37793
256.049042	31.0
256.398499	22.0
257.098114	49.0
258.024353	2303.244385
258.042816	117.0
258.134186	11.0
260.021515	174.0
261.371704	28.0
302.063019	128.0
302.072388	399.0
304.066223	218.0
321.734894	11.0
450.5271	42.0
792.06189	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219205
PEPMASS=523.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECLOZAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219205
SCANS=7722
44.048683	89.0
56.049244	113.0
57.03418	99.0
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100.038368	309.0
100.075668	58.0
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110.565422	49.0
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130.065842	197.0
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144.08287	83.0
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155.483124	105.0
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167.998642	142.0
173.084015	208.0
182.012115	97.0
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184.077515	84.0
186.08815	282.0
191.02681	77.0
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202.083801	86.0
204.102707	96.0
220.050964	62.0
221.056931	173.0
227.996231	81.0
231.125427	97.0
238.055679	78.0
238.063858	427.0
246.112228	102.0
255.019669	80.0
256.016876	133.573944
256.028839	3463.426025
256.044373	70.0
256.059082	89.0
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257.040192	130.0
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294.069519	56.0
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380.13443	54.0
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386.013947	178.0
387.106018	107.0
388.007843	113.0
389.143433	175.0
389.187469	40.0
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391.132599	101.0
393.088806	52.0
395.099854	90.0
397.04718	133.0
401.116516	262.0
401.141754	78.0
403.103882	58.0
403.144897	88.0
421.985046	135.925644
423.078979	117.0
429.136841	237.588242
431.13269	123.0
441.323669	87.0
451.113892	460.0
451.167389	75.0
453.11441	61.0
459.060059	1828.0
460.072968	148.0
461.057129	1158.0
465.113678	261.0
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467.09903	134.0
488.096222	58.0
523.068542	4661.030762
524.049561	134.0
524.180908	31.0
524.957886	25.0
525.068298	4243.947754
525.108704	158.214279
525.206238	54.0
525.479797	23.0
525.551819	28.0
526.057007	77.0
526.775391	52.0
527.602539	63.0
529.762024	69.0
530.459961	160.0
535.532654	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219206
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162813 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1
INCHI=InChI=1S/C19H20ClNO2/c1-13(2)10-11-23-18-12-15(8-9-17(18)20)21-19(22)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,22)
INCHIAUX=YCPAVCDAJBAGOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219206
SCANS=7723
39.023182	103.871704
41.039074	223.764999
69.070274	278.687653
77.039978	91.250198
91.05442	5045.000488
105.034569	78.372902
119.048973	7032.042969
119.060081	216.19902
182.001785	87.815147
209.096176	67.812752
262.063171	1590.8479
264.064056	226.805191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219207
PEPMASS=312.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Val-pro-pro [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)
INCHIAUX=DOFAQXCYFQKSHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219207
SCANS=7724
55.055313	112.511009
57.056068	19.30822
68.049629	49.969372
70.065323	3111.180664
70.074081	51.12933
72.080986	348.863464
95.087868	26.670187
98.059685	73.13121
116.071243	234.881119
169.133911	72.211449
213.12442	338.708008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219208
PEPMASS=443.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142638-79-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1
INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)
INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219208
SCANS=7725
38.949905	29.963383
42.034168	171.877655
44.050098	522.513672
53.038857	73.975067
55.053574	135.925323
56.049782	1372.979736
58.06456	105.919502
67.055237	148.318329
70.065437	211.573868
75.055321	849.800964
77.039047	45.872551
79.05439	260.908844
80.04953	118.164276
81.033691	265.974762
81.068947	134.273697
82.064987	346.119934
83.049263	89.977493
83.085754	134.211639
91.053955	261.896484
93.069557	259.387421
94.064705	116.162514
95.087021	93.496216
98.095543	52.055527
105.069679	161.778503
107.084579	277.860748
108.080521	476.221313
109.101501	137.84671
110.060135	57.050694
110.096252	955.232178
112.11396	59.249718
115.053833	42.014175
117.058197	278.427399
119.084946	117.304245
122.098	10.389974
124.111916	234.417114
126.091248	60.499458
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129.071564	141.359039
130.065079	13698.916992
130.075653	49.139118
130.08252	33.727108
130.368042	11.500797
130.635849	33.146561
131.448639	16.976248
132.043167	68.789375
134.097305	120.231575
136.112152	3005.132324
138.127304	464.626587
144.081055	83.120369
152.107086	303.153809
153.138962	718.944397
154.122437	7040.69043
154.130936	161.097946
156.080551	2449.93457
156.097229	10.099152
167.154617	89.896584
170.096024	594.52655
170.117691	12.777102
172.074829	482.013306
172.112137	890.853333
172.13324	221.837967
173.090622	43.744591
173.105148	126.868484
180.080811	158.859985
180.101791	12.239154
183.068405	62.608917
183.092026	68.189255
183.148499	825.066284
189.138657	1077.163574
198.091003	6330.633301
198.103485	51.351265
198.119278	15.565676
209.128647	37.606377
210.160812	328.833252
211.120712	53.436222
211.136765	22.217503
211.144028	3301.218506
212.154449	127.264999
215.115143	132.487061
216.096664	10.459036
216.103134	460.961823
228.102936	41.976021
228.170471	908.495422
229.153137	505.911377
233.128723	2759.638672
233.137817	11.20425
233.171783	17.980522
243.111694	156.086853
243.120743	33.591553
246.159866	82.345177
255.116959	113.582611
272.141235	400.048004
290.14978	3033.556152
327.21106	24.501694
381.267242	27.737803
383.243622	106.357506
394.20993	19.800507
407.238495	24.129242
425.253479	998.082458
441.24469	128.101151
443.21286	44.005905
443.24704	151.73288
443.265106	10061.743164
443.2901	217.649841
443.337616	44.737213
444.275299	14.358686
444.329681	28.25746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219209
PEPMASS=507.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefditoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)
INCHIAUX=KMIPKYQIOVAHOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219209
SCANS=7726
82.98201	62.760769
96.051949	25.796852
109.011757	49.310703
125.003929	495.090393
141.000046	73.199806
162.037415	89.806801
166.030228	319.055664
190.054062	90.269409
197.049561	183.961563
210.019302	147.809586
223.035095	219.121078
241.037689	181.390976
241.050415	49.398506
350.023163	106.484947
352.028564	43.973881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219210
PEPMASS=389.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219210
SCANS=7727
41.039196	657.599792
44.050392	704.437927
55.054531	1309.592651
56.050076	2139.963135
58.065441	956.091675
67.055054	154.279724
69.070084	3016.567139
70.065483	793.141907
83.086433	141.274628
84.080879	5116.256348
86.096306	198.625824
98.096077	188.277695
110.096359	263.039307
112.112106	22728.464844
112.125847	347.044373
251.118576	106.519135
276.129883	114.244507
289.092041	51.998981
304.11795	1500.854614
361.199829	80.619705
389.20816	5954.731934
390.454681	28.380293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219211
PEPMASS=315.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-184298 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1
INCHI=InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3
INCHIAUX=PIKCALBGLDBAKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219211
SCANS=7728
41.039852	75.871948
44.01572	124.060585
68.049698	337.764526
70.065353	2239.907471
70.073608	42.937187
71.060646	178.741455
108.983559	491.836517
109.063866	40.149719
110.036606	59.870743
112.11264	42.884933
114.115372	139.369568
126.127129	90.223076
126.992966	137.175827
126.998093	68.326698
128.004379	236.155243
144.952637	133.243073
144.960541	2070.907471
144.971619	60.053482
145.004303	61.712372
146.957565	208.812561
162.024887	63.891998
162.970978	251.912323
172.955475	17775.960938
172.966797	1865.593994
172.978622	84.274284
173.69722	29.523167
173.898071	17.995272
174.034698	13.099043
174.334167	25.274202
174.528168	11.555655
174.952438	2236.766113
186.838882	32.086529
188.001602	73.927254
189.981659	320.309784
212.995361	213.342407
213.001358	47.321857
215.99968	91.69191
229.998718	72.983582
231.007431	236.939041
233.00264	25.207808
242.013535	390.167877
244.002411	35.316357
246.046814	144.753708
259.041412	86.470009
260.046265	44.284519
269.061584	149.14328
287.070953	1524.86792
289.067993	126.680832
315.103394	1317.510376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219212
PEPMASS=441.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOSPIRONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
INCHIAUX=ZFZPJDFBJFHYIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219212
SCANS=7729
35.049091	44.088982
42.03384	84.682495
44.051247	87.577187
55.019199	59.546501
55.054661	354.937225
56.050209	721.300293
60.045006	88.429657
67.054474	1168.822754
67.060707	55.912651
68.04953	41.565075
68.997688	15.208783
69.069489	85.833931
70.065018	260.448975
72.044167	97.216942
72.080925	972.112915
79.053757	329.362305
79.057518	85.142174
81.070122	2898.672363
81.078545	12.195546
82.067451	68.853783
83.059929	68.365112
84.066757	80.103973
84.081215	255.55275
86.023903	51.572094
93.069855	113.964554
95.048477	77.741089
95.085503	3530.538574
95.099434	86.153976
96.080566	124.143257
98.06002	381.114532
98.096596	2958.779053
98.113785	28.4098
99.08976	59.670658
107.08506	476.994293
109.010506	136.508896
109.064903	5338.911621
109.076828	42.386452
109.101479	2525.58374
109.108917	45.870003
110.09758	266.286591
114.091408	81.193924
117.06929	78.193176
122.09668	100.726494
123.024872	118.390839
123.080322	2021.180908
124.11203	527.883545
126.091896	535.948914
134.006271	269.263245
134.097458	147.346664
135.081924	88.295326
136.022217	374.893921
140.107086	1417.71936
144.068024	92.159561
150.026306	134.988983
150.038361	391.777863
150.04686	65.086601
150.091858	111.276428
151.032974	208.486862
151.074921	196.533401
152.106949	4492.644043
152.130295	31.656862
160.020889	38.336887
161.015823	41.574818
162.037247	43.354942
168.101379	2248.543701
168.110077	47.67437
168.129837	74.458633
175.033417	150.916687
176.052902	42.703773
177.04805	7794.642578
177.059204	110.573509
177.064423	67.393318
179.037155	96.592407
179.043747	76.610161
180.100754	1361.135864
191.063126	51.014545
203.06456	385.810913
205.079422	790.931519
217.065948	315.973724
220.090073	340.199982
222.148819	3136.05542
265.181152	67.983261
265.191803	2075.184082
265.215729	37.197411
272.121948	59.066013
274.138641	666.445923
289.192505	43.250713
291.207184	73.786865
292.212524	36.464199
305.21405	29.357533
423.223297	35.942375
439.214569	318.819427
440.225433	93.021996
441.154388	25.556095
441.206207	115.376411
441.231628	28818.150391
441.25351	64.998116
441.266083	84.501694
441.684692	19.473164
441.855652	30.403402
442.407013	23.570114
442.590546	21.09543
442.648163	26.78223
442.693878	17.153263
443.041779	20.228302
443.246582	27.096241
444.006836	12.66879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219213
PEPMASS=316.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1
INCHI=InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
INCHIAUX=DGBIGWXXNGSACT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219213
SCANS=7730
104.049004	640.921936
125.016663	316.176544
130.0522	656.719849
151.054733	101.681023
177.057755	54.542828
191.067978	205.895416
206.084869	423.380035
215.040466	62.771416
241.053452	633.537354
243.047211	96.530998
251.07959	451.307617
257.044861	96.392807
269.047638	553.813293
270.055145	10371.615234
270.073242	80.216759
271.139099	24.07383
316.048492	3475.464844
317.041321	127.090393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219214
PEPMASS=394.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WR99210 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
INCHI=InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
INCHIAUX=MJZJYWCQPMNPRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219214
SCANS=7731
37.834267	27.732044
38.016834	20.785515
39.022991	127.851067
41.039082	125.894127
42.034801	149.547211
43.018726	93.006981
43.029823	704.765625
44.04916	37.471992
54.034031	32.764313
55.029324	34.050983
56.04995	1314.262939
56.060066	22.642759
57.033955	32.638077
57.046028	63.424976
58.018139	21.701488
58.040363	1314.741455
58.046082	34.222321
58.06543	3630.641846
58.072418	18.302719
58.358719	13.70941
67.028137	37.217785
68.024498	429.749603
70.039825	71.794174
71.024048	73.824753
71.060783	59.346485
72.044487	343.488495
73.078758	21.768015
74.0597	167.035889
75.043205	135.49762
81.044815	51.327534
82.03933	47.110378
82.052818	117.953819
83.035759	345.733093
83.060272	1110.808472
84.018913	108.71624
84.05394	74.685295
84.070724	40.639629
85.05114	1239.540527
86.034912	500.325806
96.056824	22.193699
97.051422	42.900299
97.065369	48.423656
98.070343	333.516083
99.055016	255.599411
100.037964	184.674911
101.046173	352.267731
109.064445	45.97945
111.065956	68.970703
114.090996	65.982628
116.081444	123.291687
123.066032	207.787903
124.050797	64.068977
125.083031	109.126465
125.096642	47.07745
126.076988	2303.046387
126.084595	47.935192
131.050369	113.437088
134.958054	54.418167
140.094452	231.878067
141.077469	610.583008
142.072235	192.10231
144.959335	34.395123
145.96843	225.814285
157.096603	79.792267
160.9552	23.701872
162.972839	55.486591
165.010269	92.212212
166.920654	372.46759
167.028595	56.267349
168.91922	142.868103
172.967209	57.215614
175.9673	32.057896
180.939682	48.893318
184.119797	65.297325
186.971497	154.851913
186.995834	60.49649
194.914215	162.464554
196.915192	49.566925
199.980164	88.314857
201.99437	583.733459
203.991119	214.331894
208.932678	959.329285
210.929886	224.944519
217.985947	24.592728
217.992416	115.683777
218.000687	22.257381
223.945648	52.980568
234.949005	17.388239
236.938599	81.669518
236.963623	558.994934
238.932755	40.068047
238.962082	230.328186
245.988983	30.73617
261.930389	62.281258
278.959961	106.762901
278.965698	11.434632
280.958832	35.800499
294.981689	82.48494
296.978119	17.13415
311.998474	50.475132
312.007782	646.582214
314.00473	190.351379
337.001465	1206.239502
337.022614	22.660524
339.000275	665.402588
352.035248	38.196629
354.035553	146.805405
377.026367	78.123245
377.038818	16.230366
379.026978	142.766296
394.060944	541.085632
396.055573	199.076981
396.082794	38.144096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219215
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162813 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1
INCHI=InChI=1S/C19H20ClNO2/c1-13(2)10-11-23-18-12-15(8-9-17(18)20)21-19(22)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,22)
INCHIAUX=YCPAVCDAJBAGOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219215
SCANS=7732
39.022778	91.0
39.025723	124.0
41.039143	369.0
45.053429	112.0
46.027451	65.0
46.108467	160.0
61.371155	11.0
65.03849	445.0
67.055946	149.0
69.069901	967.0
69.111237	23.0
69.268005	45.0
76.226486	137.0
81.070267	127.0
82.131493	138.0
84.274643	16.0
91.0541	6829.0
91.064156	210.0
91.592804	15.0
91.73716	28.0
91.872597	32.0
91.983871	39.0
94.321442	55.0
98.531578	77.0
103.054901	106.0
109.065079	79.0
119.049271	10078.0
119.058609	453.038452
119.062569	363.96286
119.724045	15.0
120.433121	12.0
121.090706	25.0
147.026352	106.0
170.002502	137.0
179.107071	140.0
209.095169	106.0
224.073181	46.0
240.021622	65.0
262.06369	2579.0
262.186462	95.0
262.944855	105.0
263.118073	11.0
263.128265	22.0
264.296417	11.0
274.05954	76.0
288.042511	99.0
288.082489	115.0
330.12674	65.0
395.304871	11.0
512.523193	11.0
563.287598	11.0
649.592346	11.0
882.505066	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219216
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219216
SCANS=7733
42.034863	96.765724
55.054657	143.485962
67.05426	329.775299
68.049477	75.874474
69.069969	429.294037
72.044586	6503.878418
78.042984	47.172836
79.054871	530.420776
80.050346	159.722748
81.055229	402.090424
82.065895	397.898407
84.082123	211.479416
94.065247	358.4617
95.048691	284.815918
96.080772	5948.625488
96.087769	37.364719
96.093285	103.522842
97.077751	27.783264
105.044601	118.041321
106.064728	247.426727
107.059822	146.294174
112.07653	94.736061
119.060173	101.685692
122.067924	127.839058
123.091621	59.358524
124.074234	279.069366
132.056351	634.785461
134.071533	170.404755
137.108063	75.961853
146.070923	97.969223
148.073227	442.11734
149.066086	27.472277
149.082336	2071.500244
161.081818	8114.280273
161.094437	59.254341
162.113113	50.83823
163.097504	145.365799
171.078903	119.304314
175.059601	123.875984
175.10022	52.584736
178.084885	22.040052
181.097336	2267.353516
181.107361	40.600506
186.091339	35.708218
187.098053	247.131332
198.100449	66.079636
199.095947	123.716492
213.113541	1481.603638
214.111313	107.343407
215.092377	59.146393
215.129074	3429.684082
215.142548	66.737053
217.145859	99.373116
225.113815	467.336243
227.128845	2008.256836
229.151718	76.999542
231.113312	108.218117
243.124023	9854.290039
243.589066	39.212086
243.602036	15.510741
244.141708	98.916061
244.155991	5392.844238
244.396835	40.372749
253.141113	41.972782
254.139053	1222.636597
270.134583	42.121796
272.150208	9873.794922
272.167877	76.059769
273.583954	15.398264
273.706055	12.780075
405.188904	34.153732
405.204956	84.780273
423.213531	997.69989
435.214722	814.221558
452.240204	2739.895996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219217
PEPMASS=391.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO
INCHI=InChI=1S/C20H20ClFN2O3/c21-14-6-7-18-16(12-14)20(15-4-1-2-5-17(15)22)23(9-11-27-20)13-19(26)24(18)8-3-10-25/h1-2,4-7,12,25H,3,8-11,13H2
INCHIAUX=WHWYGOJYSGHDSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219217
SCANS=7734
25.50526	11.0
28.7969	11.0
30.994928	11.0
49.710499	11.0
86.06324	11.0
90.08989	115.0
91.124428	11.0
93.068748	74.0
109.050316	65.0
109.06282	203.0
109.155312	11.0
140.025452	137.0
146.866425	11.0
152.033051	86.0
225.365753	11.0
246.049683	99.0
253.436066	11.0
254.006454	11.0
273.059448	85.0
274.077759	67.0
283.153412	77.0
297.063049	20.0
329.077423	71.0
335.812683	11.0
347.0961	165.0
372.086151	11.0
373.845398	11.0
391.121277	104.0
391.150177	99.0
392.213226	115.0
392.524323	13.0
501.32074	11.0
541.494751	11.0
635.720703	11.0
733.479614	11.0
794.398438	11.0
849.121277	11.0
873.996643	11.0
881.516174	11.0
923.048706	11.0
1047.254028	11.0
1174.490723	11.0
1236.344482	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219218
PEPMASS=460.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL425690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2
INCHI=InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)
INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219218
SCANS=7735
78.033394	51.634739
104.049042	90.765724
120.043892	72.79084
129.045135	127.198128
130.065399	109.126259
131.059616	38.280804
143.061813	33.200897
156.055939	128.845383
158.059082	95.422005
168.06601	36.867195
194.074112	46.408783
260.10733	60.537533
276.099182	48.191811
278.113708	21.691576
288.101715	601.632507
297.107727	18.740154
297.115692	187.799835
313.108398	53.296509
340.061127	20.939709
340.097412	41.829823
340.118927	6865.655762
340.132172	50.82666
340.142609	19.767258
341.132233	113.021515
460.171967	34.744205
460.178223	16.348509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219219
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219219
SCANS=7736
31.830856	48.044193
39.022778	82.486542
41.039452	331.454712
44.049973	590.319702
56.050709	52.5938
57.07032	18451.677734
57.077538	78.331558
57.812847	10.821621
58.06543	3762.304199
70.065567	94.543045
72.081047	1829.887085
76.592766	37.002556
77.017143	213.922302
79.054878	188.742676
84.081032	109.210129
85.065826	608.052368
87.00032	52.715504
89.017418	234.344528
91.055214	101.307922
93.056625	59.540714
100.076324	374.654846
101.04084	112.845284
102.091019	911.884033
103.054665	111.333786
104.049271	507.568481
106.065025	2498.083496
106.074409	51.225563
106.079369	105.939224
116.048737	202.63826
117.070068	61.984921
118.032173	103.182198
118.064331	650.533752
118.075859	90.744522
120.0821	71.19738
130.064499	136.473312
131.059494	248.983154
132.080124	267.71286
133.052902	58.4118
133.07579	12866.27832
133.087616	275.748474
135.026962	90.499985
135.090591	88.119102
136.031998	96.533409
136.042572	2513.633545
138.03894	88.297829
138.058487	1442.445068
142.12381	94.857635
143.073837	70.050751
144.080292	649.036987
145.075272	518.244202
148.022049	122.082642
148.101471	89.714325
149.0289	398.686005
156.138779	1292.020874
158.071472	222.539658
158.081787	179.596588
158.096878	44.435623
159.091919	378.271149
161.07196	5516.042969
161.086929	71.296936
163.028717	48.277523
165.069946	41.482487
171.10437	98.746513
172.112991	251.58165
173.083298	66.685448
173.106979	1062.54126
174.088821	91.842331
175.032608	199.830719
175.09787	352.971008
186.114532	64.015236
187.123383	993.462402
188.120941	25.848558
188.128113	58.9086
190.043213	2174.990234
192.059616	1949.137695
192.071289	33.295666
193.054688	37.718784
207.070984	73.750954
209.045212	43.368053
211.055145	72.822586
220.100204	7036.295898
221.094696	85.735558
225.066406	73.37162
233.154221	110.514854
241.143082	34.819736
243.145309	61.75209
245.131195	276.82605
251.086166	171.171402
251.119568	59.475105
257.139313	224.098816
258.147095	1661.675537
258.153564	152.683792
258.165039	20.9967
259.143585	88.020378
259.155121	1976.649902
260.698303	11.663844
268.111115	1601.014648
271.179016	38.706467
274.101624	1846.47876
276.119568	371.40094
276.134033	30.096851
285.141541	62.836754
291.127838	1505.002563
291.152039	26.506598
292.136658	534.093506
293.15451	11.863523
327.095337	440.15567
349.133759	18.251532
360.177704	129.952545
375.190643	61.957382
376.193024	876.687683
377.185791	59.214436
428.178192	125.855965
429.188232	22.126209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219220
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219220
SCANS=7737
95.069626	64.990402
126.03196	326.406921
126.047028	23.230337
155.057083	20.585649
187.050125	16.723003
198.112137	57.490299
208.130386	33.637985
254.127472	35.667709
256.140656	67.638153
279.121094	96.5298
281.138519	131.225952
315.082031	19.970062
315.091003	85.764458
334.11972	50.495804
359.117859	24.242668
371.115448	30.247974
391.17688	137.516571
416.169556	44.270218
534.215637	30.124292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219221
PEPMASS=429.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3
INCHIAUX=LEHFPXVYPMWYQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219221
SCANS=7738
39.023472	36.335148
43.018284	119.196892
48.984299	214.802826
50.982082	48.098518
55.054153	29.844509
57.034687	104.71727
69.033813	63.549
69.070511	67.831047
76.978912	298.521698
77.039185	119.760956
79.053665	103.844536
81.070343	98.333382
91.054459	360.648346
93.070427	204.236862
95.049759	98.408089
95.084106	36.743141
105.070808	135.826874
107.049446	79.511589
107.085709	88.239212
109.066429	83.31987
109.100456	104.668648
111.044746	48.406094
115.053741	46.863029
117.069817	185.153168
119.084877	153.535828
121.064857	1788.904297
121.074303	70.450813
123.042137	39.570263
123.061203	82.06131
125.094162	30.505432
128.063858	51.766953
129.064575	32.19146
129.071396	83.184204
131.085876	81.8871
133.006317	111.098068
133.06604	113.514557
133.101471	38.926117
135.081238	354.838715
137.075821	87.444511
137.097031	44.843807
139.05513	138.155472
139.076172	59.537056
143.082794	101.367104
144.057693	58.672337
145.044128	33.052544
145.06514	227.824478
145.101639	35.237118
147.080551	268.357849
152.097107	22.671961
152.10199	35.38139
153.070145	35.370872
155.085297	77.268051
158.072662	45.025383
159.080933	297.125671
161.095001	95.405869
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162.065796	25.29867
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165.070404	84.175484
165.107712	41.229279
167.087158	47.008377
169.065903	89.062248
171.080338	218.303802
173.096481	75.40612
179.087418	84.093811
185.062515	67.54657
185.073715	48.328884
185.094955	73.081024
187.075607	102.717354
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196.085144	86.688576
209.094711	104.34594
213.08847	28.045921
215.060562	45.87352
215.066116	45.1688
217.058899	24.770929
217.101044	47.836086
222.104889	141.425323
225.128006	120.641777
227.102829	31.955292
229.09935	24.612827
234.138779	39.699734
235.109604	253.330963
235.119553	43.630714
237.12767	188.579987
238.100769	24.195204
241.126587	38.09058
243.106598	33.163895
246.10463	37.693394
248.121994	46.417252
250.135529	99.32711
253.122406	474.022736
261.125366	170.659134
264.111115	29.52704
267.117676	50.901794
273.125824	50.619064
274.132904	103.662468
276.149323	206.854507
278.135925	37.249027
279.176758	30.192432
281.133728	26.882128
287.141174	31.395996
289.124695	48.073799
289.159607	66.077087
293.15625	42.952274
294.162659	141.518127
299.141815	27.650366
304.147186	24.662971
307.167786	55.398117
312.151947	23.614975
325.134735	26.229519
329.128723	30.961891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219222
PEPMASS=416.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219222
SCANS=7739
44.049809	273.628571
46.68631	47.224068
56.049553	680.02478
84.080795	9992.116211
84.090935	49.936958
85.078201	86.134048
96.080406	43.011669
112.075821	16480.371094
112.084023	66.364754
112.111229	201.291229
113.027534	16.027197
140.107056	37319.84375
140.120193	243.06218
140.45137	28.959183
140.886093	23.142435
141.377274	34.45927
162.089432	147.261398
277.078705	88.667076
277.086548	87.96981
416.183044	1950.925415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219223
PEPMASS=394.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219223
SCANS=7740
42.034637	192.467346
44.050266	800.831177
55.0546	745.010498
56.049751	2568.526367
67.054016	245.553192
70.065872	355.514496
72.081306	1191.758179
77.038979	1857.643188
82.064774	517.562134
83.084976	35.038544
84.081093	71730.007812
84.091805	1442.865967
84.346886	172.254822
84.352432	147.844238
84.394821	18.415283
84.802689	50.647343
84.922775	11.831386
95.049683	222.853058
96.052422	63.068008
96.080322	325.702606
103.054207	776.853088
105.033493	7527.104492
105.043289	93.648369
112.066299	109.332771
112.075859	91383.679688
112.088486	1558.771606
112.111977	1946.842407
112.382355	79.990669
112.38858	116.389397
112.588409	11.792128
112.792953	19.830208
112.801292	16.155085
112.915283	28.989185
113.071388	399.559662
113.524734	10.82908
114.091507	397.95285
131.048767	964.872559
131.059387	122.735298
132.060608	112.732674
140.06897	145.378586
140.077484	83.429428
140.094223	102.631096
140.107147	139630.671875
140.121643	2065.668213
140.451294	264.401123
140.458801	252.235641
140.499954	20.887558
140.681	26.944906
140.735031	49.605782
141.249786	16.115826
141.300781	17.491493
141.330017	66.468735
141.509323	21.186245
141.554276	51.178146
158.117493	14115.005859
194.071701	510.345673
209.096237	2113.902832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219224
PEPMASS=432.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219224
SCANS=7741
38.962952	93.0
38.968834	130.0
91.490616	11.0
96.675819	11.0
108.086426	37.0
136.239578	11.0
179.908798	11.0
192.683426	11.0
214.5215	11.0
281.548859	11.0
323.403839	11.0
331.394989	11.0
395.879639	11.0
459.942413	11.0
740.762817	11.0
989.322388	11.0
1000.876221	11.0
1077.332764	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219225
PEPMASS=527.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219225
SCANS=7742
102.582153	11.0
133.086578	70.0
217.193619	71.0
360.146912	26.0
360.158844	62.0
361.128204	110.0
378.133362	39.0
378.170013	98.0
483.170197	78.0
488.42157	32.0
493.446625	11.0
527.160034	1422.694946
527.183472	116.0
527.197876	76.0
527.446716	47.0
528.301941	60.0
543.704529	11.0
1079.230713	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219226
PEPMASS=505.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219226
SCANS=7743
43.018524	90.631721
55.017666	321.002045
55.054714	244.316544
67.054802	617.322632
67.060539	117.476227
69.033669	115.21035
69.070213	65.683456
77.039383	213.951004
79.054001	1332.800903
81.06987	782.218201
83.012054	215.636505
83.048981	167.31723
83.085815	161.735184
91.054047	562.380249
93.070786	520.059265
93.34407	15.894485
95.049629	310.743042
95.084763	139.474823
99.007652	96.001022
105.070625	390.325073
106.063766	105.579651
107.085068	603.895874
109.028847	557.694702
109.10022	176.050705
111.044914	301.792389
116.062088	357.478912
117.06974	469.936523
121.095612	106.053101
123.045044	341.21582
123.054298	33.737579
123.080437	129.368958
127.059433	96.052757
130.065979	533.256165
130.075394	96.525864
132.080215	786.197388
133.064972	173.476181
133.088699	1625.219727
135.043289	171.371002
135.080551	469.943878
143.085159	155.314148
144.080032	1726.384033
145.052124	888.987793
149.097977	82.315178
153.090942	2086.011719
156.082642	225.706787
157.088013	357.828339
159.06723	707.053772
159.104874	272.940063
160.086777	96.105515
171.030548	162.107224
171.08017	91.368279
179.10672	279.73996
180.080582	173.996246
185.083466	258.896545
187.09906	2262.795898
195.101669	3077.604248
198.053986	224.672928
205.121994	59.632404
207.101349	6200.026367
212.10701	110.000343
213.078293	2176.050049
221.117371	698.333984
223.09523	125.736893
225.115891	108.263443
228.098465	137.15451
233.116776	919.196289
240.096039	77.840706
240.106796	99.421379
243.088562	76.421715
247.127945	391.030182
264.140076	140.894485
266.129242	107.211029
268.095093	151.566696
269.142548	131.051392
271.051788	384.737915
278.150543	88.842072
285.066742	184.99556
295.119446	122.370323
296.163452	75.683456
297.135803	244.265488
310.142731	1168.269165
311.085876	214.527908
312.192413	74.737236
321.171967	166.474136
324.158661	834.635071
338.029633	81.053444
338.173584	373.610901
339.184021	945.637024
352.086273	94.841042
379.073608	348.842102
463.131622	932.099915
503.3479	130.365891
505.178619	1689.785645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219227
PEPMASS=523.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECLOZAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219227
SCANS=7744
64.996216	130.0
75.209694	11.0
105.070656	119.0
105.226875	11.0
110.069565	11.0
140.021729	65.0
155.995575	11.0
158.058029	49.0
163.109207	90.0
173.083969	116.0
176.063889	145.0
186.080627	82.0
186.095627	12.0
186.114914	37.0
188.770508	11.0
191.127777	70.0
233.760834	11.0
251.126038	131.0
256.029999	653.567566
256.058167	77.0
266.097015	88.0
280.122284	97.0
302.069885	501.495148
303.658295	20.0
304.067963	308.0
304.181274	12.0
311.139923	53.0
346.979065	11.0
387.005066	97.0
395.09256	59.0
396.092163	86.0
401.099792	79.0
420.072418	73.0
453.110046	42.0
459.073792	87.0
465.134094	80.0
471.411469	11.0
506.637787	11.0
514.95813	11.0
520.246521	11.0
523.069397	888.141602
523.288818	107.0
525.060852	544.934326
525.108337	61.0
560.90448	11.0
618.447144	11.0
627.211487	11.0
639.067383	11.0
1036.122192	11.0
1257.485962	11.0
1267.374512	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219228
PEPMASS=312.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Val-pro-pro [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C15H25N3O4/c1-9(2)12(16)14(20)17-7-3-5-10(17)13(19)18-8-4-6-11(18)15(21)22/h9-12H,3-8,16H2,1-2H3,(H,21,22)
INCHIAUX=DOFAQXCYFQKSHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219228
SCANS=7745
55.062252	548.15271
70.069763	5348.010254
70.075455	132.183395
70.991852	20.745012
72.085068	1009.636047
79.02504	35.93985
98.062035	223.529282
116.071518	383.864624
169.132217	179.755081
213.123413	843.388977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219229
PEPMASS=443.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142638-79-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1
INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)
INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219229
SCANS=7746
42.044189	130.094101
43.027847	60.621944
44.059368	553.51001
53.047073	181.215942
55.061459	310.358093
56.056477	2096.555176
67.060165	297.136749
68.054199	310.208771
70.070152	439.467926
75.05928	724.608398
77.041809	23.194298
79.058014	532.569641
80.05368	140.103149
81.037231	441.337311
81.073395	162.159195
82.068275	504.458832
83.089279	63.549355
84.085037	256.608124
91.057182	283.397675
93.059448	91.129417
93.071815	235.526276
94.067482	122.095131
95.087555	146.987839
96.082748	137.888474
97.071083	55.028576
97.10144	104.775162
98.064484	117.73951
105.070152	61.245239
107.087898	215.750809
108.08239	541.374939
109.077446	63.827656
110.098122	1933.834839
112.078056	66.335213
112.113632	202.449661
117.059944	114.019577
118.079857	22.440903
119.086609	130.728699
122.097816	78.873611
124.11393	132.326767
126.091309	194.476685
126.126678	170.043381
130.065842	19977.751953
130.079254	272.749115
136.112503	3426.078613
136.126831	147.44635
137.098434	60.938404
138.128006	1145.7323
144.080322	28.575844
150.125473	111.00872
152.106247	247.000504
153.138687	1140.50061
153.144196	50.309296
154.122681	10980.017578
154.208664	21.269247
155.588074	42.598869
156.080688	2895.116699
167.07074	16.194477
167.1539	95.036552
168.078888	122.958054
170.097061	691.621277
172.076508	699.93689
172.111969	1286.905396
172.133194	885.638611
173.093521	139.989883
173.108597	229.230469
180.081604	244.002075
183.067032	192.443649
183.091934	64.674202
183.149536	1481.775269
183.163544	32.595791
189.137726	1400.090454
198.091049	9295.93457
198.10318	55.993877
198.110504	111.142792
199.103577	164.021347
210.159668	698.181274
211.12291	93.839279
211.144135	5092.680664
215.117096	79.67907
216.102386	571.119934
228.169846	1149.194092
229.153229	543.998535
233.128021	4344.062012
233.144211	33.595699
255.113678	424.60379
272.14032	379.165833
273.121918	100.193596
290.150024	2997.602051
292.167725	65.318436
396.231262	71.613007
425.255463	1478.103516
441.24472	16.593805
443.26474	14738.859375
443.291382	92.911011
443.335876	17.442465
444.625427	18.841986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219230
PEPMASS=389.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219230
SCANS=7747
41.049427	695.857788
44.059357	1028.928955
55.062267	1383.692749
55.072163	32.283066
56.056496	1730.44165
58.072174	1012.449402
67.059425	255.307846
68.054176	107.060318
69.074944	2022.77417
70.069496	479.181824
82.068756	268.766479
84.083878	5055.946777
84.090347	154.176483
84.095665	159.566132
97.089447	199.20961
110.097809	451.141541
112.11338	18748.435547
236.094147	81.188713
250.100281	68.343384
262.10968	155.979111
278.106293	160.081207
304.119812	1797.149048
387.190552	180.120636
389.208344	5645.561523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219231
PEPMASS=315.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-184298 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(C(=O)c1c(Cl)c(Cl)ccc1)C1CCNC1
INCHI=InChI=1S/C15H20Cl2N2O/c1-10(2)9-19(11-6-7-18-8-11)15(20)12-4-3-5-13(16)14(12)17/h3-5,10-11,18H,6-9H2,1-2H3
INCHIAUX=PIKCALBGLDBAKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219231
SCANS=7748
57.077805	221.875092
68.054588	399.050507
70.069962	1643.253296
71.064262	288.703369
74.020836	62.756786
99.002388	117.460617
108.985641	436.448883
126.127617	129.89682
126.995834	240.776398
141.138809	95.428284
144.960907	1967.077271
146.95752	272.368195
155.000168	130.201599
172.955734	15910.944336
172.967575	2384.493652
173.916321	13.050956
174.137085	20.950607
174.952789	2651.673096
175.095093	31.333361
189.982376	127.221291
212.998718	340.161346
231.008835	111.846512
242.013046	407.798004
244.007767	58.672554
246.045425	157.093369
259.0401	57.733822
269.059082	184.109375
286.075378	75.125397
287.073486	981.59082
289.060394	86.782494
315.102509	1195.414307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219232
PEPMASS=625.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BISNAFIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNCCNCC(C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
INCHI=InChI=1S/C32H28N6O8/c1-17(35-29(39)23-7-3-5-19-11-21(37(43)44)13-25(27(19)23)31(35)41)15-33-9-10-34-16-18(2)36-30(40)24-8-4-6-20-12-22(38(45)46)14-26(28(20)24)32(36)42/h3-8,11-14,17-18,33-34H,9-10,15-16H2,1-2H3
INCHIAUX=PXBZKHOQHTVCSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219232
SCANS=7749
123.043701	18.912825
123.078369	15.358251
169.085449	10.424339
225.028809	77.329231
237.081665	10.310853
244.038696	14.627299
282.084564	30.254822
283.071564	1605.43396
283.080627	14.737417
283.091766	14.436808
284.085999	16.410692
326.113281	286.489716
327.111298	46.502914
379.177216	14.790621
528.008179	11.844527
607.192505	75.260506
607.202087	20.333981
625.192017	21.836985
625.204102	91.841423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219233
PEPMASS=441.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOSPIRONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C24H32N4O2S/c29-21-17-24(9-3-4-10-24)18-22(30)28(21)12-6-5-11-26-13-15-27(16-14-26)23-19-7-1-2-8-20(19)31-25-23/h1-2,7-8H,3-6,9-18H2
INCHIAUX=ZFZPJDFBJFHYIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219233
SCANS=7750
43.064018	64.730034
44.059589	178.781036
55.061375	648.264038
56.056393	413.461548
60.050648	196.735596
67.059341	941.396729
67.06514	75.401276
68.054268	136.13652
69.074867	85.060249
70.070755	251.209671
70.203682	31.530128
72.049721	56.954525
72.085358	1204.559937
79.057961	318.164001
80.053032	67.959518
81.073441	3267.424561
82.054985	49.761379
83.065681	31.953064
83.088333	98.433914
84.048553	54.180107
84.058632	13.928609
84.070465	71.698341
84.084679	189.254776
91.057098	54.55138
93.070976	81.302277
95.051598	97.124565
95.087852	3278.625
96.082268	257.822052
97.104691	212.548874
98.062202	447.359283
98.079231	44.012737
98.098175	3341.432617
103.041878	42.063023
104.052368	48.398571
106.066658	126.810371
107.086975	307.459595
109.012527	143.783829
109.066345	4873.826172
109.082901	48.468517
109.102356	2966.658447
109.109116	52.81913
109.116776	92.757881
110.097282	156.771439
114.091431	89.968803
122.097816	139.788818
123.027351	80.046898
123.081505	1968.43396
123.094009	25.34322
124.111908	446.593079
126.091431	382.695923
134.007523	175.2491
135.027145	82.665886
135.080353	103.404022
136.022278	511.156769
140.107559	1501.339233
143.058472	41.742908
145.076141	37.001621
149.026718	81.61441
150.026123	72.08374
150.03717	350.467255
150.090958	190.885696
151.075394	138.46521
152.107132	3924.797363
152.121414	42.590614
161.027039	25.606283
163.032639	148.212723
165.048859	29.593678
168.102097	1957.65564
169.12149	15.498652
176.042084	84.424248
177.047882	7701.128418
177.064545	147.121567
177.079987	41.933899
179.042679	115.717506
180.102707	1596.999268
198.111938	78.181999
203.062958	465.973572
205.079315	929.888184
205.47728	14.561651
217.067856	57.240585
220.089081	321.998322
222.148483	3632.698486
222.164871	52.141754
223.156799	98.655342
232.091019	41.510536
251.177841	18.213242
265.184937	31.688782
265.19162	2248.384521
265.216583	17.498575
266.187683	72.602386
274.137299	464.302765
275.147644	51.111797
291.201141	88.719582
291.206879	66.619835
292.216034	43.565651
396.173889	48.87389
439.217285	523.049316
440.944855	16.097612
441.181244	14.516443
441.199585	40.988586
441.231506	28274.019531
441.255798	170.062881
441.951965	29.741375
442.270538	10.696289
442.600922	16.603884
442.633942	17.697464
442.938782	11.93661
442.962921	18.716497
442.997498	28.278818
443.121613	12.216261
443.213196	26.053543
443.238647	22.665451
443.279755	26.603765
445.367126	11.749489
817.414612	13.196564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219234
PEPMASS=316.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clonazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2Cl)c2c(ccc([N+](=O)[O-])c2)N1
INCHI=InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
INCHIAUX=DGBIGWXXNGSACT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219234
SCANS=7751
76.034317	144.588272
78.049988	233.94989
78.398079	11.210303
97.067398	78.733902
103.042946	289.386169
104.065369	39.544113
109.064049	40.549328
116.049728	87.1045
123.080879	15.502216
125.016205	249.066513
129.046173	92.378891
130.041534	45.770958
130.052994	503.694153
130.061737	60.150066
138.011185	64.025345
150.01062	75.692513
151.051834	189.736862
153.068542	89.262718
164.061646	49.119022
165.069412	273.223724
167.074005	137.264496
172.960922	15.737542
176.043228	112.159142
178.064697	71.740822
179.074936	192.425598
180.081543	427.495392
186.021088	116.70475
187.037781	92.315514
190.066071	226.307907
192.080093	63.112621
195.090561	97.645676
205.075653	121.241058
206.083557	403.099731
213.029495	75.999802
214.04184	944.176086
223.081055	101.622765
223.08873	254.061951
227.048538	98.564461
230.0354	135.607574
241.05278	722.524414
251.085831	43.418705
252.045425	34.742886
252.086945	78.271523
269.047272	538.491943
270.055298	11240.651367
270.625458	17.636881
271.030365	65.571556
271.047089	91.504349
285.042328	104.878433
288.054993	333.279572
316.048706	5004.614258
316.080566	34.192188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219235
PEPMASS=460.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL425690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2
INCHI=InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)
INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219235
SCANS=7752
78.038605	110.723579
104.050552	226.573944
116.156029	28.747414
119.063881	46.445347
120.044861	25.776239
121.078468	42.059986
129.046158	32.027809
143.061493	33.130703
156.055481	104.834152
194.071915	81.401459
210.066132	34.929626
245.081955	18.704115
260.103851	52.147472
260.110474	101.420609
276.103302	131.964325
288.098328	480.31311
288.104797	77.918381
288.116089	21.44684
297.104553	89.049042
297.114746	300.589539
339.992859	20.450279
340.119263	8478.100586
340.138672	40.343273
340.14743	54.060913
341.132172	95.807449
443.149567	37.479198
460.17804	114.099327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219236
PEPMASS=394.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WR99210 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
INCHI=InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
INCHIAUX=MJZJYWCQPMNPRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219236
SCANS=7753
41.050121	212.607513
42.044605	199.831619
43.039375	335.370575
44.059673	28.304241
56.056499	1201.632324
56.060814	106.746422
57.051914	26.941319
58.046814	1198.943359
58.071815	3629.573242
58.082436	24.755024
68.029274	449.854279
69.050156	22.567665
70.071335	28.347849
72.049713	286.701141
74.064499	326.563507
75.046722	269.543091
79.024719	51.552959
83.038712	409.365814
83.063858	1506.932983
83.072174	94.721718
84.022369	177.276871
84.058884	61.722515
85.053963	1055.935425
86.037926	345.107086
88.053665	60.80703
91.055237	65.335541
98.073036	572.137329
99.057587	266.521729
100.039093	93.302567
101.047142	638.615295
111.08033	38.798145
113.047104	110.750771
116.084229	59.960533
119.084869	21.065403
122.829117	47.779453
123.001152	13.059357
123.068993	190.12207
126.078293	2503.167969
131.048447	91.242203
132.96109	90.366974
136.009323	86.457069
139.011566	42.048923
140.093155	314.453308
141.072418	70.443878
141.077255	557.052856
144.960526	161.005005
157.09726	59.845268
158.977859	56.692165
160.95697	63.314926
166.921539	347.014313
166.929993	67.005363
167.025055	228.105545
168.92041	28.385324
173.96019	62.741463
180.934311	48.450886
182.93544	50.80521
184.119171	65.216148
186.969376	89.513351
194.915985	379.09491
196.93454	102.515175
201.994598	701.534607
208.926025	26.721472
208.933731	601.157776
210.928497	448.519043
217.9879	148.207718
217.993652	76.323441
219.98175	15.025514
236.93779	286.828979
236.947601	32.093262
236.962936	559.608093
236.970444	40.437119
238.935349	71.339706
238.960266	278.363403
261.932404	77.411598
269.983704	15.621454
278.958954	262.679565
280.956146	126.160225
294.980713	84.045143
311.996857	14.874912
312.006348	447.09375
313.210358	22.608278
314.003937	130.464844
336.986542	32.407223
337.002747	799.447205
337.014801	35.2001
338.999176	421.70343
340.470917	20.949934
352.037994	76.361832
354.03009	60.944489
394.060699	589.46344
396.056488	342.526367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219237
PEPMASS=452.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219237
SCANS=7754
41.049065	68.644333
54.041393	36.220379
57.025337	62.56971
65.04425	114.453026
67.058212	243.545502
68.055504	210.366776
68.722893	41.316818
69.074516	337.914612
72.048767	7980.26416
72.058105	104.062561
72.401405	41.329983
77.043304	105.211472
78.037598	82.498421
79.058151	392.692535
80.05304	108.164505
81.061371	518.81488
84.083405	421.132477
94.067497	399.467865
95.051674	346.713928
96.073822	31.992464
96.082855	8717.170898
96.093719	146.502808
97.477997	10.473634
105.045967	103.558212
106.06636	546.004272
112.079147	157.545883
121.06398	71.981262
122.071358	200.260712
122.075966	65.475182
124.076477	273.352417
132.056747	911.365417
134.072311	264.159332
145.102219	62.641895
146.06926	82.573639
148.074249	535.402588
149.082779	2368.282227
150.077911	95.925003
161.081985	10861.875977
163.097153	237.669647
172.086884	88.21032
173.080414	150.779388
181.097107	3031.864502
185.083588	49.783176
187.097702	295.631683
198.10144	46.697056
199.090683	10.193959
211.095398	74.402008
213.113358	1968.816895
215.128937	4335.419922
215.146637	73.392128
225.115189	215.766266
227.128754	2348.030518
231.114029	52.496803
243.124222	12928.729492
243.154007	53.700809
244.155685	5522.398926
244.176895	38.67823
244.253281	24.62035
244.347153	42.013523
254.140259	1685.811157
255.121735	42.76432
272.150452	11874.376953
272.161011	52.934269
273.167023	112.015717
405.205414	174.277435
423.2146	1389.370972
423.235291	42.519089
424.210938	173.253708
435.214447	812.284058
452.240234	2732.845215
454.236603	88.74807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219238
PEPMASS=507.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefditoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)
INCHIAUX=KMIPKYQIOVAHOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219238
SCANS=7755
44.988884	114.61274
71.993843	192.491608
79.056282	44.566334
107.041954	21.647352
125.003891	286.236511
126.012184	636.648132
145.07756	151.081024
150.036835	126.734138
166.03212	213.202667
197.047272	118.306244
207.988831	206.466751
210.019623	189.774521
241.040878	342.776917
249.015991	73.606972
257.015717	110.502884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219239
PEPMASS=391.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCCO
INCHI=InChI=1S/C20H20ClFN2O3/c21-14-6-7-18-16(12-14)20(15-4-1-2-5-17(15)22)23(9-11-27-20)13-19(26)24(18)8-3-10-25/h1-2,4-7,12,25H,3,8-11,13H2
INCHIAUX=WHWYGOJYSGHDSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219239
SCANS=7756
22.821333	11.0
38.827076	11.0
43.027847	104.0
50.883316	11.0
56.057667	134.0
59.066666	73.0
74.737663	11.0
77.046867	132.0
79.023643	23.0
85.031876	120.0
91.574158	20.0
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101.064102	129.0
109.046783	179.0
109.065613	341.0
110.321495	23.0
113.061745	120.0
118.44648	11.0
119.086601	60.0
122.054436	106.0
122.104759	92.0
123.116882	42.0
129.072098	100.0
133.812897	11.0
136.92659	11.0
140.03334	71.0
141.09285	132.0
147.350632	11.0
150.045258	81.0
153.022583	141.0
153.034241	108.0
156.928986	100.0
163.111496	88.0
164.025436	11.0
164.283005	11.0
171.069244	94.0
173.102768	83.0
183.057281	67.0
193.121994	108.0
201.578583	11.0
207.038177	76.0
207.137619	11.0
208.051849	95.0
211.18074	26.0
213.07251	74.0
215.057907	46.0
218.528992	11.0
223.864075	11.0
229.606079	11.0
234.080429	58.0
234.152527	93.0
237.004288	11.0
246.042419	107.0
259.042633	71.0
269.108368	11.0
272.520081	11.0
274.062347	67.0
274.514954	13.0
275.348297	11.0
281.638672	20.0
295.484528	11.0
319.108398	61.0
329.09201	76.0
333.075775	68.0
347.099426	199.0
349.09494	103.0
361.113678	56.0
373.511841	11.0
391.088501	79.0
391.123016	623.10083
391.476837	22.0
392.170135	25.0
392.381653	11.0
554.325256	11.0
579.105347	11.0
601.496155	11.0
679.036133	11.0
683.25	11.0
731.838623	11.0
733.215881	11.0
948.932922	11.0
990.663086	11.0
1020.486938	11.0
1099.720459	11.0
1122.442749	11.0
1135.870117	11.0
1139.027344	20.0
1178.787598	11.0
1218.945068	11.0
1294.420532	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219240
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219240
SCANS=7757
67.044548	129.312012
95.072006	61.398926
126.032043	510.276764
198.113861	72.492599
208.128494	41.334583
255.127106	29.449221
256.141815	107.374695
256.148773	29.667458
279.122833	47.14872
281.130585	55.224102
281.136963	342.26004
359.111298	46.72044
416.171875	103.779716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219241
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219241
SCANS=7758
21.567383	46.308826
37.018963	48.945099
39.034306	103.551811
41.04705	84.280937
42.044422	86.538582
44.059444	779.418579
45.055256	43.954807
51.731571	31.125059
57.023754	69.92086
57.034817	30.065197
57.076794	17804.623047
57.0844	94.346375
57.087212	29.364437
57.297306	18.922977
57.620293	46.51342
57.673588	14.452425
57.704174	17.141651
57.766571	11.494751
57.897099	15.108063
58.071899	3432.151611
59.001514	38.490593
59.161781	21.361366
59.7598	18.040003
59.996647	99.503975
72.085434	1739.077148
72.095146	42.409069
73.093178	594.395874
77.020592	145.996262
79.060791	34.561882
81.047287	11.389889
84.082878	41.812572
85.067986	556.87793
85.091621	31.380033
89.019234	214.140137
91.057571	133.931396
93.058914	99.452805
99.09523	101.52906
100.076454	91.671211
101.043427	264.162537
102.093575	753.029907
102.114777	39.908993
103.055962	166.487701
104.051125	591.500793
106.054565	13.261388
106.066719	2336.379395
106.074188	76.57637
116.05043	258.310028
118.065826	1079.091553
128.108292	55.279812
130.065338	186.807083
131.062805	333.16861
132.080261	344.757416
133.076569	12102.712891
133.08783	72.935623
133.094421	23.101257
134.096085	61.444485
136.033936	45.517036
136.043015	2605.083984
138.036957	78.746101
138.059158	2010.94519
140.054871	83.089241
142.065399	123.590492
144.081161	545.841614
145.075974	404.732269
145.087982	35.430515
147.092133	89.612274
148.021393	88.523041
149.030182	504.082825
156.112396	64.19249
156.138123	1249.091431
158.08493	114.418762
159.080048	137.943665
159.090012	379.347595
160.06572	209.077118
161.071976	4532.619629
161.084412	111.837486
164.036835	41.518723
170.096252	65.08252
172.113068	398.757874
173.107147	1146.004883
174.067047	31.298334
174.092773	60.251183
175.035385	47.035042
175.096207	157.818649
186.117569	77.591949
187.123306	776.277893
188.088455	45.412968
188.129333	870.299438
189.13588	106.300812
190.04364	1981.986938
191.039001	109.164627
191.256012	16.346231
192.059067	1513.7229
194.055084	48.716381
202.121292	120.625572
205.157898	175.429916
207.07135	78.825264
215.119339	62.533646
217.135239	107.21804
218.03891	53.289658
219.907959	13.430343
220.100708	7036.286621
225.070755	117.260849
232.145248	40.923164
233.149628	38.952099
234.157715	63.361172
245.130798	137.5242
251.086166	281.267212
254.108185	63.941307
257.14212	343.891785
258.147614	1497.053955
260.154175	20.561247
262.099548	43.04121
263.102966	68.619438
268.110626	1014.478149
269.119781	272.838013
274.100891	1897.01123
276.275452	18.260698
277.123199	133.478165
291.127625	1287.575073
293.108093	67.731079
293.14682	44.213806
302.114197	52.526772
327.090759	135.677963
327.098694	340.456604
349.131134	17.585964
360.168915	66.588913
361.179352	77.579788
375.186218	83.007111
376.195709	1176.504272
378.184784	46.011162
428.168365	50.556793
428.180725	271.645447
512.233521	58.934227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219242
PEPMASS=429.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3
INCHIAUX=LEHFPXVYPMWYQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219242
SCANS=7759
43.027893	234.393173
55.062454	83.799393
76.982826	362.000793
77.042732	140.351273
79.057503	86.999672
91.056999	213.715195
93.01194	110.553177
93.071396	253.005936
98.978859	54.035332
103.058456	67.581886
105.011887	54.621338
105.07148	417.792664
107.049805	68.56411
107.086746	345.064209
109.067528	128.537613
115.058838	68.502876
117.070969	375.419495
119.085228	251.958633
121.065285	2805.914307
128.061188	85.850777
133.00647	134.742981
133.066147	146.828629
133.101028	55.149334
135.080307	422.441742
139.054108	230.390549
143.084763	165.656921
145.066101	165.71846
147.082092	176.259842
149.097672	77.238853
158.072189	72.865158
159.079407	232.32402
162.098816	64.941048
169.042938	74.306244
171.079895	140.245163
173.096817	307.727264
177.090988	50.955963
185.072281	68.433914
185.090866	36.202236
187.111618	101.24897
189.070984	157.138443
195.080322	133.121826
197.074158	73.163506
201.091324	56.60994
209.092194	147.366852
211.111221	174.653244
215.064377	270.076172
222.104507	153.521973
227.143646	42.266548
231.117401	61.565201
235.110519	478.5112
237.132095	130.944397
239.104767	161.794937
245.095718	66.915253
250.135071	200.180161
253.123962	437.274628
261.127045	159.279312
264.112762	28.629236
275.144379	123.350227
276.149994	362.547058
279.138123	267.709961
284.117401	57.687725
291.137756	39.777626
294.159698	105.971642
304.144989	75.434319
353.131073	210.777023
371.14093	140.896042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219243
PEPMASS=416.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219243
SCANS=7760
44.059841	162.968613
56.056427	200.520554
72.085243	144.276443
84.083717	6471.786621
95.086273	98.660767
112.076744	9542.645508
112.112045	187.885468
140.107437	21823.503906
140.117554	349.99173
277.083252	202.499054
416.182678	1607.877075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219244
PEPMASS=432.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219244
SCANS=7761
21.816307	11.0
24.525043	11.0
29.501692	11.0
42.571823	11.0
43.905575	11.0
57.453495	11.0
58.026207	11.0
69.075401	86.0
69.453094	11.0
83.707687	11.0
90.812309	11.0
100.101746	11.0
112.080292	11.0
123.078545	52.0
140.107697	105.0
142.000946	11.0
151.427811	11.0
155.067398	11.0
252.771545	11.0
319.16449	11.0
322.630737	11.0
334.955902	21.0
345.453949	11.0
360.597534	11.0
450.739929	11.0
451.714111	11.0
575.346985	11.0
611.692749	11.0
619.236206	11.0
637.5354	11.0
742.396667	11.0
791.188477	11.0
834.476868	11.0
844.744019	11.0
880.222656	11.0
894.502075	11.0
896.588989	11.0
1092.108032	11.0
1114.52124	11.0
1215.94165	11.0
1294.397949	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219245
PEPMASS=394.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161202 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)OCCCN1CCCCC1=O)c1cc(C(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C24H27NO4/c1-18(24(28)29-16-8-15-25-14-6-5-13-22(25)26)20-11-7-12-21(17-20)23(27)19-9-3-2-4-10-19/h2-4,7,9-12,17-18H,5-6,8,13-16H2,1H3
INCHIAUX=FOQWSGPIQOJZEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219245
SCANS=7762
44.059093	520.547485
51.030758	112.197784
55.061272	243.386078
56.056343	1509.336426
69.074677	130.362869
70.07016	390.637146
77.042351	570.924072
82.067879	514.378174
83.053001	112.811707
84.083984	34914.953125
84.094337	464.678619
84.349731	25.511604
85.081177	136.106857
92.110779	67.320679
96.082764	401.264771
103.056229	332.062775
105.035416	4496.542969
105.045753	64.01635
112.07692	45814.441406
112.089699	346.724701
112.113503	559.799561
112.212769	29.976793
112.392349	14.488397
113.090942	80.1213
114.09201	88.802216
131.049744	692.320374
140.084366	79.541672
140.107452	73624.023438
140.121567	301.828064
140.452652	22.567509
140.609055	41.102322
141.016174	23.227848
141.094864	47.237709
141.101624	194.448853
141.292328	31.039557
141.410645	65.038673
158.117462	7821.210449
166.077484	102.046417
194.075104	278.920898
209.094513	781.298035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219246
PEPMASS=465.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142638-79-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1
INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)
INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219246
SCANS=7763
38.975082	41.970982
43.028053	111.711914
57.042713	23.318762
69.073441	24.881115
71.053581	33.491745
83.088844	30.92065
91.057228	21.709528
95.050392	20.590437
95.087593	55.811836
97.066628	67.312874
97.104858	16.355095
99.046745	12.612045
105.070625	19.872124
107.086037	30.20764
109.066162	76.363182
109.102913	36.596661
123.041809	135.855469
123.081436	105.720901
133.065521	22.200447
133.101044	17.880613
163.071854	30.097521
165.052582	33.793198
177.088791	21.655943
179.104141	30.830688
193.081528	24.758574
207.099197	12.476367
209.079575	22.654547
251.126175	25.563629
261.182068	11.306348
277.140717	15.959708
283.05481	15.919926
289.215576	16.395721
293.131287	10.061652
307.187042	18.770628
317.174347	15.663381
317.207489	21.136366
319.185669	22.495087
331.229523	13.639497
349.16687	24.652666
373.2341	13.421904
377.224213	33.767132
407.169739	35.413727
463.267792	18.245308
464.232452	10.462158
465.246246	73.460396
465.299438	19.462116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219247
PEPMASS=425.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142638-79-7 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CCc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCC1CCNCC1
INCHI=InChI=1S/C24H34N4O4/c29-22(7-3-4-17-10-12-25-13-11-17)27-16-23(30)28-19(14-24(31)32)9-8-18-15-26-21-6-2-1-5-20(18)21/h1-2,5-6,15,17,19,25-26H,3-4,7-14,16H2,(H,27,29)(H,28,30)(H,31,32)
INCHIAUX=CEYGRENFNCKRRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219247
SCANS=7764
43.028412	162.874634
55.060886	63.218334
71.053581	40.294167
81.070343	39.893311
83.052864	61.78194
84.047119	23.846823
85.032059	32.142811
85.066978	56.070648
95.087166	100.322456
97.066162	72.720421
99.045242	78.483696
107.087616	113.298294
111.080757	49.119137
113.060448	37.713795
121.06292	55.91164
121.103264	33.029881
123.080925	33.751671
125.099243	15.454967
127.074654	26.655834
135.207794	16.433729
139.110641	17.204199
149.131714	30.840908
167.071564	13.603838
253.141251	17.020929
425.25531	39.518906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219248
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219248
SCANS=7765
55.025959	364.264496
55.061852	424.688354
67.059296	770.879517
78.05127	205.677261
79.057747	1141.532104
81.074257	556.042236
91.057083	983.052429
93.059174	134.084457
93.071617	391.971161
95.087975	501.740143
96.059654	86.16893
97.028244	45.004005
105.056694	112.779282
105.071785	169.31073
106.067245	362.95932
107.050285	260.460541
107.077843	160.374527
107.087158	371.266052
109.029411	229.368073
109.066818	152.806412
109.10141	197.921097
111.082108	196.099579
115.056274	228.794388
117.059235	104.577682
117.070503	483.29007
118.065865	218.203156
119.075272	515.065979
119.086006	113.314735
120.044861	92.83107
121.066902	154.47966
121.101898	199.983337
123.043724	218.37207
123.082031	106.863747
130.066452	737.935303
130.079849	69.207153
132.081818	1507.216309
132.095505	47.234276
133.064255	71.343407
133.100204	263.638885
135.080063	355.91272
143.072449	150.460541
144.081253	2003.047485
145.052002	1207.727173
145.100769	63.525894
146.097397	307.312286
147.080826	141.86557
153.091446	2181.194824
153.109436	65.182487
154.064438	123.220718
156.079788	168.846176
158.095001	222.475662
159.067154	657.026245
159.103653	457.604004
170.060684	79.896423
172.076828	139.756165
179.107407	423.463654
185.085846	198.474106
186.091873	406.417328
187.099289	3546.514648
195.101791	2598.029785
198.054016	211.105377
198.092834	133.483658
207.089462	60.717937
207.10141	6871.400879
207.119537	49.892418
210.091858	110.272507
212.069977	164.356964
213.078583	2934.206299
215.494949	29.577682
221.116623	922.915466
224.107712	107.23027
233.117462	1189.847778
240.103043	249.790298
247.134079	519.021301
266.152649	104.83107
268.096191	369.37207
271.051605	158.464554
281.139801	108.83107
282.119507	110.756165
285.06781	337.697906
296.161621	99.460548
306.147522	110.643036
310.131927	92.754936
310.144135	1048.186768
311.087402	86.211159
321.172913	234.368973
322.188934	157.113129
324.160065	1161.852783
337.027161	483.477417
338.171478	126.690819
339.180145	1221.109375
353.095367	76.103577
379.074432	915.244141
463.130524	903.896484
505.181366	1788.328003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219249
PEPMASS=527.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219249
SCANS=7766
34.972168	11.0
60.062817	135.0
100.806915	11.0
119.091743	101.0
204.182541	20.0
328.844177	20.0
333.12738	78.0
360.165192	90.0
361.170715	250.0
375.079742	39.0
376.078094	94.0
476.712311	11.0
483.170593	126.0
483.194763	11.0
486.431641	11.0
495.577515	11.0
527.126038	65.0
527.160278	2263.995117
529.190674	25.0
529.548401	29.0
608.201721	11.0
611.490784	11.0
638.43988	11.0
699.836731	11.0
845.255371	11.0
859.212463	20.0
875.211182	59.0
908.470215	42.0
979.954529	11.0
983.867371	100.0
1000.177612	11.0
1033.937866	11.0
1127.415894	11.0
1200.762573	11.0
1234.591431	11.0
1240.802734	12.0
1275.793335	11.0
1293.945801	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219250
PEPMASS=501.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECLOZAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219250
SCANS=7767
20.036913	11.0
22.779379	11.0
28.83378	20.0
32.10751	11.0
37.82029	11.0
43.027847	111.0
44.264164	11.0
63.005295	93.0
63.648834	20.0
70.032738	121.0
82.949341	104.0
89.040131	64.0
90.011925	114.0
91.057083	180.0
95.052589	124.0
104.064659	389.0
107.04866	96.0
113.822845	11.0
116.060539	94.0
116.82486	11.0
118.096344	110.0
118.261955	11.0
118.699585	11.0
129.070312	111.0
132.080093	376.0
133.282928	11.0
136.331787	11.0
138.024094	238.0
139.778839	11.0
143.075378	110.0
144.35379	11.0
145.051865	371.0
145.062286	110.0
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148.443146	20.0
165.050873	99.0
172.075226	80.0
173.084167	298.0
177.695419	20.0
179.107224	95.0
183.065781	116.0
185.079437	121.0
186.089386	473.646606
191.128448	231.0
191.136459	133.0
192.021332	86.0
195.111084	11.0
212.698975	11.0
213.127533	50.0
215.003128	140.0
218.714767	11.0
219.102829	94.0
221.053757	161.0
234.118866	108.0
236.491974	11.0
249.146423	70.0
256.030365	3715.953125
257.137604	46.0
257.145172	11.0
258.025635	825.603394
261.185577	95.0
280.101471	11.0
302.310791	11.0
303.155212	48.0
305.080688	49.0
339.133942	94.0
348.672516	11.0
354.31427	11.0
369.186859	92.0
373.536133	11.0
399.984375	20.0
409.224915	86.0
440.330536	11.0
443.202484	77.0
443.394287	11.0
466.425995	11.0
485.14389	11.0
494.207886	11.0
499.96463	11.0
500.231567	11.0
638.170044	11.0
644.207153	148.0
691.650696	11.0
694.793457	11.0
760.011414	11.0
782.113892	11.0
807.136963	11.0
880.092224	11.0
994.701172	11.0
1003.120483	11.0
1119.287598	11.0
1175.575562	11.0
1214.736938	11.0
1288.369385	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219251
PEPMASS=523.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TECLOZAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCN(Cc1ccc(CN(CCOCC)C(=O)C(Cl)Cl)cc1)C(=O)C(Cl)Cl
INCHI=InChI=1S/C20H28Cl4N2O4/c1-3-29-11-9-25(19(27)17(21)22)13-15-5-7-16(8-6-15)14-26(10-12-30-4-2)20(28)18(23)24/h5-8,17-18H,3-4,9-14H2,1-2H3
INCHIAUX=MSJLJWCAEPENBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219251
SCANS=7768
25.81287	11.0
30.111774	11.0
37.743095	68.0
48.815971	105.0
80.960457	11.0
95.049522	130.0
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100.040474	79.0
104.06427	179.0
107.050285	95.0
109.102554	83.0
123.038475	77.0
124.532463	11.0
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133.067245	135.0
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145.052826	155.0
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158.062317	59.0
160.076828	83.0
164.045547	94.0
164.460205	11.0
174.089844	208.0
185.08371	66.0
191.130051	86.0
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198.090637	72.0
202.085083	79.0
210.070679	91.0
220.052383	82.0
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224.673172	11.0
226.017059	81.0
230.113266	77.0
233.153793	111.0
234.080429	56.0
238.063705	366.0
256.030212	2531.782471
256.797729	28.0
257.286224	40.0
258.023102	257.0
258.065277	100.0
272.019897	135.0
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297.740448	11.0
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302.069489	2583.414307
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304.070068	577.0
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313.157562	101.0
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337.095032	56.0
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348.095001	60.0
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361.030121	66.0
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368.140442	11.0
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374.435181	95.0
383.094574	82.0
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386.980774	13.0
387.119843	102.0
388.010315	97.0
389.096985	89.0
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395.055542	85.0
395.155426	78.0
413.784088	11.0
419.056305	85.0
421.993622	78.0
423.989868	103.0
429.118256	23.0
429.134521	42.0
431.134521	148.0
444.079132	54.0
449.234009	11.0
451.113464	49.0
452.118103	58.0
459.06073	676.0
459.083527	90.385712
459.138184	63.0
460.003479	18.0
460.930298	24.0
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461.075317	108.0
465.113098	130.682541
467.108032	59.0
478.304779	11.0
487.096954	60.0
489.092133	73.0
521.225281	66.0
523.068665	3294.133057
523.091553	100.0
523.105896	138.0
525.046875	132.0
525.066467	1968.242798
525.108643	34.0
527.432617	51.0
567.627502	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219252
PEPMASS=491.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-26076713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(CC1CCN(C(=O)CCc2nc3c(cc2)CCCN3)CC1)C1CNc2ccccc2C1
INCHI=InChI=1S/C29H38N4O3/c34-27(10-9-25-8-7-21-5-3-13-30-29(21)32-25)33-14-11-20(12-15-33)16-23(18-28(35)36)24-17-22-4-1-2-6-26(22)31-19-24/h1-2,4,6-8,20,23-24,31H,3,5,9-19H2,(H,30,32)(H,35,36)
INCHIAUX=AJVBWPQQXWRZHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219252
SCANS=7769
38.975475	21.202568
43.028511	154.828842
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59.055077	41.414417
69.074821	36.897465
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107.085983	114.829689
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113.05912	19.276922
121.065071	22.481968
121.102112	20.245829
123.043037	44.913536
123.080093	63.366734
139.03627	19.706928
153.055618	34.875561
193.081741	31.392626
195.096466	27.905344
235.130798	32.063766
237.10878	37.476208
263.160797	51.217335
277.175659	33.772072
289.214111	17.092955
305.208405	15.671921
319.188812	33.897636
319.222534	28.816532
333.20285	34.492931
335.220306	45.485504
346.242584	24.61001
361.237946	32.094509
377.234131	87.016312
391.238647	17.020166
401.304718	20.207792
417.260956	22.565706
430.341949	19.861811
431.27597	26.201641
433.256012	34.035908
433.29129	33.300617
446.294342	25.319847
473.323456	12.675942
489.324829	54.162365
491.262909	52.538219
491.297729	97.693939
491.327454	49.633682
491.338531	15.016142
493.278259	33.662643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219253
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162813 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2C)c1
INCHI=InChI=1S/C19H20ClNO2/c1-13(2)10-11-23-18-12-15(8-9-17(18)20)21-19(22)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,22)
INCHIAUX=YCPAVCDAJBAGOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219253
SCANS=7770
41.049339	302.450165
65.04361	224.817322
69.07489	534.924194
91.056633	4568.666504
93.0718	115.616608
119.050133	6266.015625
119.061966	138.659241
142.006561	235.690613
262.06131	1303.054688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219254
PEPMASS=379.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1
INCHI=InChI=1S/C22H16F2N2O2/c23-16-7-10-18(20(24)13-16)15-5-8-17(9-6-15)28-12-11-26-14-25-21-4-2-1-3-19(21)22(26)27/h1-10,13-14H,11-12H2
INCHIAUX=DUBSBPFRYLPHDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219254
SCANS=7771
43.017651	82.006554
77.039085	256.673126
91.054352	721.797485
92.025085	558.241638
92.049904	470.836945
102.034691	172.130768
104.049591	620.77063
118.052917	6948.272461
118.059792	247.102341
119.036781	11801.810547
127.036415	247.385681
129.045334	1645.459717
130.028702	1831.285889
131.05719	82.339828
132.043457	203.290527
137.04657	202.548889
146.047348	13768.413086
146.071243	57.221813
146.798187	65.732063
146.980789	29.712414
147.055344	34361.144531
147.073578	134.542572
147.629791	27.0
151.035797	209.535873
165.069778	3370.303467
165.080078	71.614395
169.045532	317.078278
170.052551	800.425781
173.070908	8142.098633
177.050598	995.214539
183.059647	489.130768
185.076828	1094.935913
188.042618	1599.706543
189.050781	1928.673706
194.051788	175.352936
195.061569	360.117584
203.062759	101.183014
205.046967	441.006561
205.081619	1335.628052
213.072952	306.287659
214.058853	154.248291
215.067459	601.278931
218.054855	303.914795
233.077896	2366.288086
233.088684	141.254913
379.125641	11231.0
380.09024	38.209141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219255
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85081-18-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21
INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
INCHIAUX=WEQLWGNDNRARGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219255
SCANS=7772
39.023335	173.374146
41.039272	383.740204
44.050518	98.635162
44.060089	77.278091
53.039207	139.184357
55.054131	1609.939819
56.049282	96.542206
68.055084	202.164948
69.070229	814.688721
77.038513	342.100708
79.054375	506.027161
91.053558	785.302185
94.065887	104.274986
103.054512	857.255005
105.069862	1223.368164
107.049431	567.584106
115.054611	297.914795
117.070381	341.47644
118.041916	205.531342
119.086769	123.092957
120.058258	191.921021
121.064392	921.556396
129.070221	620.941956
131.049759	229.924896
131.073685	403.379578
133.064789	824.770813
134.058044	92.90937
134.072876	1248.546265
135.044189	926.953674
138.066711	105.186691
144.056747	208.464005
145.086807	122.912476
146.072281	342.64267
148.07547	714.940491
149.060455	592.226257
150.067871	2127.928223
151.1138	91.641373
157.089111	301.835815
159.066696	268.834259
159.081146	264.742096
160.087967	430.733551
162.061798	112.814087
164.081375	216.537552
165.091171	7011.221191
165.105392	111.099167
172.109726	134.001556
174.090637	453.551514
175.074448	225.380371
176.071228	419.371185
177.09079	899.566345
179.106216	493.855225
186.090302	91.457794
187.095764	192.556183
188.083771	314.110809
190.086823	1551.71167
190.095505	317.071075
191.107239	768.234802
192.101715	2074.683105
201.089874	51.630505
202.087692	153.463226
203.106766	607.945862
205.109833	1991.673706
206.118378	421.904968
217.108994	117.274986
218.117783	2386.13208
220.134186	935.148865
221.116745	498.131012
230.117142	961.874939
244.133606	194.645264
257.141937	112.81797
257.180542	164.639038
258.183167	326.707153
270.187683	117.491135
273.186371	154.278091
274.180359	4970.003906
276.199646	172.642151
286.18045	1316.239136
300.19751	520.755615
302.211456	12678.617188
320.222382	6022.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219257
PEPMASS=570.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219257
SCANS=7774
56.013912	406.208038
56.049469	489.769958
77.040543	106.529999
84.044472	12380.604492
84.050133	284.60675
85.065315	367.350372
91.054451	3260.063965
91.061615	66.81115
93.069618	1401.066406
102.055077	450.019165
105.069527	1302.41333
109.064415	241.36351
118.040581	105.732697
119.0485	220.524261
119.057457	219.857025
121.064857	16730.748047
133.068146	253.21228
290.058777	130.055374
307.054169	1057.911499
311.085632	112.25808
318.054352	229.032654
321.070557	131.336533
323.046387	95.557686
324.058929	681.591064
339.067505	125.949234
339.079651	74188.804688
339.102051	1212.887085
339.909607	19.953852
340.311707	37.539227
340.493347	19.207314
340.997803	13.981541
382.085938	17333.398438
382.112396	126.138443
422.115875	2414.918945
422.146667	71.456161
450.111603	12727.584961
468.124207	534.799255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219258
PEPMASS=592.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219258
SCANS=7775
404.06781	931.164307
406.06601	150.69136
463.128632	76.607475
506.135651	1807.954224
592.172546	1406.23584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219259
PEPMASS=521.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)
INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219259
SCANS=7776
74.060257	2710.354004
136.039139	66669.648438
146.023636	5225.562988
148.075073	478.001617
191.081467	5014.929688
201.06813	418.988312
237.08699	41271.53125
239.400024	25.66411
265.081726	6051.42334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219260
PEPMASS=543.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)
INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219260
SCANS=7777
186.015411	710.58075
243.070755	335.534698
259.069275	203.40332
287.059662	379.027679
380.206146	143.608765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219261
PEPMASS=379.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1
INCHI=InChI=1S/C22H16F2N2O2/c23-16-7-10-18(20(24)13-16)15-5-8-17(9-6-15)28-12-11-26-14-25-21-4-2-1-3-19(21)22(26)27/h1-10,13-14H,11-12H2
INCHIAUX=DUBSBPFRYLPHDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219261
SCANS=7778
43.014339	149.137589
77.036514	343.45929
91.052536	792.214661
92.02459	621.690735
102.03212	211.53952
104.048729	993.328674
118.051956	6144.943359
119.035614	11270.852539
119.043938	108.265541
120.043457	902.322815
120.121696	40.80024
127.035004	514.519897
129.044266	1905.773193
129.060745	77.030479
130.028915	1617.410645
132.044327	298.948669
139.035461	134.863617
146.046921	13302.046875
146.066711	119.431206
147.014038	97.969521
147.044922	310.709808
147.054718	28942.486328
147.065781	250.374664
147.072845	50.104591
165.051743	84.299637
165.069351	3338.999512
169.044647	600.174072
173.071045	6869.890137
173.083282	36.168072
177.05069	986.778198
183.060028	275.856384
185.076859	1180.736206
188.043015	1336.876709
188.063843	46.031685
189.05098	1982.294922
195.06073	251.198547
205.04483	188.898911
205.082138	1285.868774
213.070267	208.370239
215.066498	474.887329
218.052658	331.223724
233.07724	3214.535156
379.125824	10202.183594
380.153473	64.630966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219262
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85081-18-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21
INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
INCHIAUX=WEQLWGNDNRARGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219262
SCANS=7779
39.02018	268.635895
41.034229	459.510925
42.029568	113.363846
43.050186	72.633438
44.045624	108.621284
55.01355	114.575073
55.051727	1061.245117
56.047092	66.495384
57.029839	146.689941
67.052429	206.666275
67.056572	63.054226
68.046906	261.275574
69.067253	607.878723
70.062714	60.25795
77.036774	385.895233
79.052475	1066.183472
80.046806	120.557938
81.067741	260.579712
83.083588	38.872906
88.790413	35.563454
90.046776	44.58559
91.053108	626.763123
91.060341	110.114517
93.067558	144.398422
94.038734	59.499191
95.08609	98.781837
96.07798	58.778088
103.052544	645.721497
104.061234	278.370972
105.03318	194.133926
105.069229	1475.235596
105.079132	122.962471
107.048134	687.076355
107.08429	85.093468
109.061584	107.725174
109.072479	49.84351
112.110931	337.745026
116.06012	116.505272
117.057381	30.703407
117.06916	257.555084
118.040619	398.054199
118.06382	64.227692
119.048203	481.493408
119.084534	151.805344
121.064384	1437.527344
123.042938	91.707611
127.054497	58.095932
128.060226	129.252899
129.069977	264.886475
131.047104	319.190948
131.072433	416.523376
131.088196	77.114395
133.064209	1229.423828
134.060104	117.846481
135.042191	687.942627
135.080643	275.208405
138.12915	75.03817
139.075668	96.300774
141.068893	94.914986
144.079407	235.799072
145.063705	507.012665
146.06134	327.130096
146.097214	71.590248
147.079758	471.091736
148.074417	810.728638
148.083664	115.210716
148.088654	48.924709
149.044724	30.63489
149.059265	612.854614
149.094833	64.446487
150.066605	2690.015869
157.065125	86.820129
157.08725	247.209991
159.067169	163.380539
159.078903	271.936798
160.076279	445.555969
160.087845	484.198486
161.058334	488.050812
162.090088	363.487274
162.098801	52.335712
163.072235	194.581467
165.090561	7882.320312
167.084244	64.94989
168.079895	56.086098
170.095459	71.778046
171.079971	77.162544
171.103821	82.327164
173.080856	64.164032
173.093979	47.932602
174.066589	94.038544
174.090714	320.390686
176.069672	753.024353
176.082123	475.947571
177.09082	846.550659
177.098465	158.64505
179.106079	697.409668
185.096161	109.218315
186.091858	100.816071
187.091599	128.595444
188.08316	319.032257
190.085297	2171.011719
191.092621	196.261108
191.106369	933.063599
192.101273	2379.502686
193.114243	144.29364
193.125076	170.440445
199.098511	114.623268
199.109238	60.566242
201.083496	108.370293
202.086823	225.728363
203.094101	231.331146
203.105911	525.171936
205.109222	2298.418701
206.092148	191.559692
206.109634	151.686356
213.150269	70.395348
214.084534	32.805294
214.097107	36.922642
215.092834	77.124214
215.108383	72.746758
216.102264	86.343933
217.121262	194.265045
218.11673	2442.826416
218.139954	36.609814
220.131668	779.224365
221.116531	365.143066
228.102097	102.71067
230.117905	935.278564
230.154922	40.867973
241.182693	238.127579
244.133041	284.07077
256.167877	76.554062
257.17746	285.802917
258.151337	123.002159
270.184235	179.79184
273.185577	115.594131
274.180054	7558.722168
274.19339	83.267509
284.162994	80.684769
286.17984	1659.403198
286.190491	104.684494
290.173981	95.092026
300.194916	1305.974854
302.211182	14544.104492
302.23111	50.270817
303.204834	109.144196
304.189148	123.457016
305.196625	143.221695
320.222137	6146.597656
320.238708	114.22654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219263
PEPMASS=317.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-90-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219263
SCANS=7780
27.060555	11.0
55.871483	46.0
74.875633	11.0
93.070396	91.0
94.689606	11.0
122.02681	103.0
138.028656	89.0
202.044708	106.0
251.805801	36.0
343.57016	11.0
446.222534	11.0
560.978577	11.0
615.543884	11.0
630.455994	11.0
694.088623	11.0
732.661255	11.0
823.393677	11.0
900.149719	11.0
1103.251465	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219264
PEPMASS=592.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219264
SCANS=7781
123.040405	91.0
213.547134	11.0
327.213654	107.0
404.067139	282.0
405.917175	15.0
406.062744	121.0
409.151184	109.0
473.288757	70.0
506.114594	57.0
506.136719	624.125
507.160065	113.264542
540.661621	11.0
592.169922	228.0
592.359192	81.0
682.797363	11.0
746.122314	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219265
PEPMASS=570.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219265
SCANS=7782
56.010567	329.202454
56.04681	556.498352
58.062416	157.365082
67.051926	95.206589
82.026115	116.115768
84.042686	16019.189453
85.062607	70.545647
91.05265	4604.357422
93.068794	1650.541626
102.053879	318.469391
105.068535	1894.919434
109.06279	80.34539
118.041634	57.452343
119.048294	491.895081
119.059143	190.024246
121.064125	22460.503906
121.075928	175.50473
123.038658	100.567879
133.065018	194.513916
134.070755	158.486038
146.059753	71.635147
151.074631	982.237061
307.055725	1027.427979
311.085266	333.777802
318.05481	194.33934
324.057159	1144.071411
336.685638	26.69124
338.095795	114.568741
339.060486	81.74659
339.066284	15.409317
339.080444	79865.90625
339.102081	1422.10791
340.960876	15.384496
341.088531	82.431992
342.075562	108.408974
357.089294	83.270744
382.08551	17382.244141
422.117126	2230.462402
424.123322	155.612167
450.111755	12564.399414
451.841034	14.435121
468.125977	329.331787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219266
PEPMASS=552.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219266
SCANS=7783
71.046928	160.0
75.802689	11.0
82.560165	11.0
83.047539	93.0
84.085625	67.0
94.071625	130.0
99.043961	117.0
105.068001	82.0
112.049881	64.0
113.057991	115.0
123.042145	81.0
131.068024	89.0
137.0616	132.0
163.072937	139.0
165.054489	89.0
169.088211	97.0
210.336914	11.0
249.103989	114.0
260.049347	113.0
293.169464	65.0
308.008759	12.0
308.629272	11.0
319.231293	104.0
319.259338	94.0
323.149445	26.0
329.886841	11.0
339.084167	63.0
370.18576	98.0
379.23761	118.0
421.254486	90.0
423.268402	14.0
424.400085	11.0
463.005829	11.0
467.270447	12.0
477.318939	36.0
493.303497	63.0
534.322266	53.0
551.296753	90.0
553.367493	30.0
565.275879	65.0
571.938416	11.0
604.5271	11.0
709.231934	11.0
716.461182	11.0
1001.206665	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219267
PEPMASS=543.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)
INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219267
SCANS=7784
57.067165	131.0
69.067085	109.0
71.046928	122.0
79.287964	11.0
80.022514	12.0
83.083321	112.0
85.062065	63.0
95.084335	130.0
96.631317	11.0
109.062485	104.0
109.100723	353.0
111.041321	138.0
121.065781	116.0
123.042145	88.0
123.115326	106.0
125.059097	110.0
137.095291	261.0
139.075027	94.0
141.077026	70.0
141.19458	97.0
165.048447	67.0
179.109055	118.0
186.015121	166.0
186.826843	11.0
187.069504	36.0
239.177872	78.0
245.119156	87.0
279.156616	653.0
280.182526	52.0
298.830383	11.0
322.376312	11.0
380.205414	526.0
383.060089	25.0
383.379852	16.0
397.142944	11.0
442.12796	92.0
467.531891	11.0
997.254822	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219268
PEPMASS=521.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)
INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219268
SCANS=7785
41.034996	283.85611
56.046638	1180.048462
57.030876	945.2901
57.067211	427.716339
63.019867	140.24588
74.057945	2319.588867
80.047783	710.173157
84.043152	403.732513
85.027306	108.862534
90.033226	375.244598
94.062943	118.848663
101.060104	190.136169
102.053841	1295.631348
108.043427	4775.351074
108.055901	150.779282
109.054436	24.767988
109.099808	694.34613
118.027985	148.382065
120.081024	86.137466
126.05468	271.054474
135.055344	1859.897461
135.071259	103.807037
136.039093	71051.851562
136.378433	66.807037
136.38562	75.669571
137.23027	42.466599
138.041306	270.175659
146.023453	3903.32666
146.060852	152.45401
147.055023	139.887711
148.063553	101.807037
148.074234	306.078094
154.049301	259.721222
155.10672	652.441345
155.114456	156.124649
163.086441	393.817261
164.033615	21267.380859
164.616928	10.698612
173.072006	242.890289
191.080948	4963.645996
193.059799	197.462738
201.06514	731.06781
209.092926	820.948059
219.076996	729.240662
221.053513	122.684738
237.043686	29.684738
237.086639	42691.878906
237.105515	246.501785
238.111771	48.795738
238.179871	13.315263
238.210327	22.151339
238.429596	36.780575
239.084106	71.261047
247.071762	980.008728
265.080292	4991.994141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219269
PEPMASS=372.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIALURIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c(=O)n(C2OC(CO)C(O)C2F)cc1I
INCHI=InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)
INCHIAUX=IPVFGAYTKQKGBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219269
SCANS=7786
61.01527	318.671112
79.023315	96.635162
106.976105	29.559385
120.997314	49.814777
134.956131	30.343113
182.936157	50.968861
198.936966	25.952301
201.008682	133.853683
204.963715	24.077858
207.019058	32.759907
234.951096	55.273174
258.922577	57.334106
258.934204	489.473602
276.944672	860.525146
294.956268	41.629929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219270
PEPMASS=379.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4(3H)-Quinazolinone, 3-(2-(2',4'-difluoro(1,1'-biphenyl)-4-yloxy)ethyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2ncn1CCOc1ccc(-c2c(F)cc(F)cc2)cc1
INCHI=InChI=1S/C22H16F2N2O2/c23-16-7-10-18(20(24)13-16)15-5-8-17(9-6-15)28-12-11-26-14-25-21-4-2-1-3-19(21)22(26)27/h1-10,13-14H,11-12H2
INCHIAUX=DUBSBPFRYLPHDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219270
SCANS=7787
29.59672	10.585122
43.026276	124.266098
91.056198	568.920105
92.028427	382.440155
92.052147	313.404907
104.052193	1115.91394
118.053436	4927.095703
119.028122	122.383423
119.037476	9750.447266
119.045937	131.819763
127.034737	588.422363
129.045212	2004.003662
130.029373	2183.870117
137.048294	376.712097
146.047607	11557.199219
146.06012	127.543686
147.030121	54.638042
147.055344	26909.740234
147.072968	195.229034
147.588638	10.414878
148.029251	44.117325
148.087036	78.869698
151.035675	146.231659
165.070221	2249.22998
169.045227	470.645538
173.070602	5992.001465
177.052078	861.554932
184.065994	245.290558
185.076462	872.486267
188.04364	1123.962036
189.051468	1908.943726
189.073746	102.107338
190.05188	127.22963
195.059601	507.186218
205.046387	271.444519
205.082382	1839.207764
213.073517	363.213776
215.063782	352.976044
217.053909	153.478302
218.053864	405.286163
233.07753	2730.812012
234.071228	104.669495
379.125061	9685.374023
380.792419	25.148777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219271
PEPMASS=320.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=85081-18-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(O)CC21
INCHI=InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3
INCHIAUX=WEQLWGNDNRARGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219271
SCANS=7788
39.032555	77.240082
41.047596	277.009399
43.062237	36.068542
45.042	43.390575
55.060123	491.61795
57.038841	52.487736
67.058372	18.161848
68.053574	199.774887
69.073593	638.660217
77.041763	260.427826
79.057388	310.636749
79.061928	49.885494
81.072929	59.603954
82.066566	96.11235
91.055725	488.334656
93.072006	79.052147
94.066734	50.847019
95.087387	140.377884
96.082466	62.544258
103.055565	304.344269
104.063438	92.493797
105.035965	49.883106
105.07093	801.129883
107.050018	455.409424
108.082657	38.574051
109.066017	56.682747
109.0886	38.678288
112.113647	128.638336
115.054649	101.341537
117.069229	115.829712
118.065399	46.395744
119.049835	164.495285
121.0662	360.280457
123.081253	23.98901
128.062805	121.746445
131.072662	303.375732
133.065735	386.520966
134.060944	38.474716
134.072952	656.915344
135.044266	536.667053
137.059982	71.217201
144.058243	90.986717
144.079803	95.517189
146.072876	166.605499
147.065155	133.288223
148.075531	295.606415
149.059723	476.570099
150.067596	1722.241333
150.127747	44.003674
151.103226	25.06633
156.079239	48.934929
157.087433	189.642181
158.073959	38.557224
159.06694	42.213181
159.080246	97.308479
160.073914	123.564323
160.0867	319.487976
160.09256	53.893261
161.058975	163.255341
163.076141	73.737991
165.090973	4039.202637
168.078476	55.896301
170.096085	60.039589
171.078964	57.45731
172.071838	28.586077
172.088181	105.487808
174.091278	212.343307
175.076019	215.405289
175.109924	41.651867
176.070709	405.301605
177.081009	143.58284
177.090836	521.324463
179.108994	143.337173
184.109802	28.163536
186.090485	106.164993
187.074448	80.460381
189.082184	42.820148
189.091141	272.815247
189.11409	63.867481
190.086014	1057.026855
190.099503	35.43417
191.106796	391.588806
192.101791	1125.530884
193.097794	24.141645
202.095856	79.796951
203.106293	204.935593
205.109543	1184.958862
206.098083	65.957642
214.086044	13.501422
215.093842	87.436142
215.105225	35.646904
215.112717	70.930298
217.121262	60.155151
218.117737	1537.875732
220.133377	399.526764
221.116501	239.984436
229.109985	11.90713
230.117126	575.2948
230.127838	31.699585
230.154541	93.057106
232.134369	93.096924
241.181839	149.314941
244.131348	193.237228
256.170868	52.41095
257.139191	47.989334
257.177673	208.499817
258.146851	86.056526
258.186737	260.797699
270.184662	81.199738
273.185455	114.69133
274.17981	5156.431641
274.192566	31.629972
274.410004	13.716667
276.194885	31.645485
286.180511	1365.107056
300.187286	129.834091
300.19516	649.355469
302.045898	18.321028
302.211487	9640.68457
302.231201	76.06723
303.540863	13.065533
304.189087	172.935699
320.222443	3406.258301
320.230774	68.896538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219272
PEPMASS=339.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Navoximod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1
INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2
INCHIAUX=YGACXVRLDHEXKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219272
SCANS=7789
84.963234	61.595665
101.951393	194.985138
111.080498	84.972137
179.96373	67.521362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219273
PEPMASS=317.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Navoximod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCC(C(O)CC2c3c(cccc3F)-c3cncn32)CC1
INCHI=InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2
INCHIAUX=YGACXVRLDHEXKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219273
SCANS=7790
22.394466	11.0
24.058046	11.0
30.562309	11.0
31.232405	11.0
39.4991	27.0
41.543732	11.0
43.026218	580.0
47.937531	11.0
55.060394	136.0
55.830917	20.0
58.836437	11.0
61.407829	11.0
65.59684	11.0
67.255524	11.0
72.056992	100.0
77.28894	11.0
80.060799	122.0
83.902603	11.0
93.070572	124.0
97.06543	86.0
98.037994	111.0
101.061569	225.547409
112.993027	133.0
115.909767	11.0
119.084671	116.0
121.051682	11.0
122.075058	155.0
128.005356	11.0
142.094452	102.0
161.309174	11.0
169.057938	93.0
175.056839	34.0
179.525742	11.0
179.961624	30.0
190.427185	11.0
197.761398	12.0
199.3992	11.0
204.083817	11.0
231.848602	11.0
243.822815	11.0
261.078979	11.0
265.769318	11.0
293.409302	11.0
294.012238	11.0
315.036377	11.0
374.034058	11.0
391.349396	20.0
402.60202	11.0
450.940033	11.0
457.608215	12.0
477.60434	11.0
496.781097	11.0
502.49646	20.0
532.288086	11.0
552.197571	11.0
557.48053	11.0
560.912292	11.0
589.553711	11.0
608.264099	20.0
741.353821	11.0
745.37915	11.0
746.511658	11.0
751.015686	11.0
785.70343	11.0
826.963684	11.0
887.939392	11.0
906.967346	11.0
944.083557	11.0
967.429688	11.0
1010.898499	11.0
1011.677673	11.0
1029.258911	11.0
1093.606445	11.0
1135.915771	11.0
1153.175293	11.0
1171.360596	11.0
1203.640991	20.0
1206.149902	11.0
1242.799316	11.0
1249.497681	11.0
1275.169189	21.0
1291.01355	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219274
PEPMASS=317.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-90-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219274
SCANS=7791
43.0261	36.417488
44.022213	42.392513
52.024075	34.291294
53.044891	102.083031
55.061172	24.559658
65.042221	39.20435
67.045883	29.68428
68.998367	38.422619
77.040947	46.378723
80.051758	100.774918
96.005699	39.284966
101.021332	42.572403
126.01564	32.687843
153.026779	196.655853
154.06601	32.304813
166.157974	10.420659
179.054672	32.675106
181.017914	17.273905
181.021332	743.353943
184.055862	78.407814
188.030472	34.76152
189.016052	73.002144
190.045105	40.60014
195.100113	26.593733
202.04718	38.971844
203.023209	14.492976
203.052353	86.44503
204.06218	90.664444
210.0578	35.809158
211.009628	110.669197
214.026779	33.468136
220.043274	159.39299
220.082047	30.917097
228.047516	14.306854
229.058502	57.190811
229.076187	96.618217
231.017044	551.23877
233.051437	321.510925
234.033615	83.310234
239.032639	68.54995
247.067093	401.110992
250.047592	34.691109
251.023895	2524.593018
251.036316	44.393677
252.041153	89.848625
257.006104	31.529613
274.027039	49.754635
274.037109	15.6118
274.060791	44.591049
300.043701	63.663055
317.071381	376.290009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219275
PEPMASS=552.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219275
SCANS=7792
28.784023	11.0
69.074509	141.0
83.06176	95.0
97.068527	86.0
105.076729	95.0
109.606453	11.0
116.688873	11.0
121.01712	11.0
135.122223	141.0
151.041458	11.0
155.067352	60.0
165.113403	108.0
181.12442	86.0
191.099655	68.0
239.182983	111.0
239.272858	11.0
264.766571	11.0
276.861938	11.0
293.132263	83.0
318.468964	11.0
339.090515	42.0
457.295807	51.0
471.050537	11.0
520.841858	11.0
551.34906	45.0
553.301697	70.0
630.117981	11.0
674.542297	11.0
681.904785	11.0
746.099731	11.0
812.73468	11.0
857.631104	11.0
1020.529663	11.0
1043.538574	11.0
1158.57959	11.0
1269.700562	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219276
PEPMASS=570.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219276
SCANS=7793
56.019108	630.345032
58.070477	302.423706
84.046677	12607.542969
85.066978	178.245117
91.056175	3021.250732
93.071899	1154.216064
102.056496	366.310669
105.070374	1176.006348
119.060684	206.334412
121.065361	20388.181641
121.078079	133.544647
133.064194	208.816727
307.055237	1299.16272
324.058228	476.7565
339.079742	69963.117188
339.103302	916.262695
340.567596	39.809299
341.547485	60.980461
382.085541	15939.617188
422.117981	3022.557373
422.140961	42.828922
450.112274	12578.310547
452.434906	12.23349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219277
PEPMASS=592.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Firsocostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c1sc(-c1ncco1)c2C)OC1CCOCC1
INCHI=InChI=1S/C28H31N3O8S/c1-16-21-24(32)31(28(2,3)26(33)34)27(35)30(25(21)40-22(16)23-29-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H,33,34)
INCHIAUX=ZZWWXIBKLBMSCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219277
SCANS=7794
46.476875	83.0
59.058273	111.0
80.891998	11.0
81.036133	114.0
95.087868	167.0
99.045113	110.0
107.049973	160.0
109.064529	143.0
113.073174	94.0
123.041206	175.0
137.692062	11.0
139.075882	85.0
175.15036	117.0
203.78775	11.0
209.240631	11.0
216.721771	11.0
217.121948	132.0
223.12915	42.0
231.100677	93.0
249.307587	11.0
256.470612	11.0
275.191925	11.0
303.157898	106.0
339.142578	104.0
339.180176	109.0
390.989044	11.0
404.070984	183.0
421.158386	74.0
450.113281	123.0
505.316956	70.0
506.101044	70.0
506.136353	828.0
506.161133	33.0
508.120575	43.0
530.315063	73.0
568.43634	11.0
590.370117	96.0
592.170898	784.001221
593.205078	101.0
593.308411	33.0
596.940674	26.0
608.38031	67.0
617.322998	57.0
788.047363	11.0
852.102051	11.0
879.274109	56.0
919.440857	11.0
933.419434	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219279
PEPMASS=521.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)
INCHIAUX=PVEVXUMVNWSNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219279
SCANS=7796
55.059418	108.226044
56.055149	1508.633667
57.039188	941.683472
57.0755	749.99231
67.058357	536.495056
74.063545	3159.057373
80.061752	135.113022
90.035019	63.54792
95.088097	175.365936
102.056709	887.500916
106.031128	160.650146
108.045578	6982.228027
109.102242	837.745728
134.047531	62.405815
135.055634	4140.099609
136.039978	97886.859375
136.799393	39.801937
136.916992	26.009693
137.034698	223.386429
145.0392	131.895569
146.024048	6693.829102
148.077972	97.80304
163.08728	373.695282
164.034119	25207.166016
164.050919	88.244324
165.590683	14.97202
191.081406	7138.74707
193.059982	612.981506
209.091919	1352.248779
219.076965	1415.968262
221.059662	55.934345
237.086655	52001.144531
237.096298	85.896675
237.970795	33.801937
238.502563	37.518837
247.070587	1368.223633
265.082367	9333.571289
265.099182	122.905266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219280
PEPMASS=362.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PZM21 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
INCHI=InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)
INCHIAUX=MEDBIJOVZJEMBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219280
SCANS=7797
39.858597	14.890079
41.038406	75.680962
42.034065	73.716461
44.049732	2705.955811
44.055676	29.343584
46.065563	1931.527466
46.070164	71.853737
55.018829	229.869232
56.013241	261.976562
56.049385	642.097961
58.064953	3563.119629
58.069885	219.250824
61.039516	251.424805
70.065315	190.939301
72.044754	1558.857544
72.080788	7136.42041
72.146278	17.470804
73.539001	16.222174
77.038734	844.247681
79.054253	1127.16748
79.058762	20.278353
81.033867	89.610229
81.070381	139.728348
82.028419	78.108986
85.010674	182.252777
91.05423	454.141327
93.06929	38.300911
95.050858	115.646278
97.010567	12585.454102
97.017456	175.465027
97.023285	17.469606
98.522591	21.68545
99.007225	99.202469
99.025749	51.268066
99.05574	176.449142
101.070549	86.178986
103.054436	529.131897
105.045273	103.001511
105.069534	5907.584961
105.076416	65.59684
105.081039	59.585865
105.932335	62.575191
106.083084	63.553806
106.96299	84.68251
106.995064	66.901131
107.011879	45.802685
107.033669	91.216934
107.041618	72.491196
107.048798	97664.398438
107.061226	1676.126953
107.348679	170.07634
107.355118	104.608673
107.459564	31.4326
107.606712	27.723412
107.657829	23.72868
107.667641	35.210186
107.852936	17.200142
107.873932	49.717083
107.954018	30.151024
108.005432	16.593716
108.014404	35.344891
108.121666	30.892065
108.758949	19.539022
108.767639	13.693221
108.994789	25.22015
109.062813	43.722897
113.069916	187.528229
115.054924	366.687012
115.085945	225.42308
120.057198	109.440636
121.066727	68.007988
125.041496	4582.070801
131.048447	152.887894
133.056564	66.266235
133.064667	11608.90332
133.075272	55.673805
133.090942	18.219791
135.081253	153.627289
142.068466	179.752411
149.083237	59.444695
150.091324	884.79364
168.048462	128.27449
176.070038	1165.406616
178.121964	8864.087891
178.136261	36.931744
179.137787	33.556049
185.072235	80.034065
193.095886	387.470551
194.099182	44.952911
195.148926	2895.654297
195.166168	36.00301
196.144913	11.892245
219.111176	177.652267
221.127991	11013.43457
221.144485	39.3923
222.273804	34.501625
317.131531	5998.831055
317.142242	42.853634
318.143036	194.40004
319.125488	102.951454
362.187256	264.185638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219281
PEPMASS=412.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ganaplacide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219281
SCANS=7798
36.191185	25.143652
44.04998	133.671585
56.050442	52.135151
68.049423	87.798073
70.065781	39.850399
72.044395	2848.5979
84.081352	125.40136
101.070297	1400.052368
101.084274	26.50535
111.048882	53.027657
112.076195	88.114777
113.105667	26.012262
122.03923	362.413513
124.054581	275.999359
149.048904	38.833351
245.089294	57.271328
312.13147	2090.861816
312.151306	56.107162
412.196655	28.831238
1074.38269	25.865711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219282
PEPMASS=337.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atiprimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1
INCHI=InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
INCHIAUX=SERHTTSLBVGRBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219282
SCANS=7799
44.049828	332.337158
55.05426	77.009727
58.065136	527.894226
67.054993	257.713623
69.069946	167.572662
81.069511	638.581848
83.084808	106.093285
86.096138	2948.773682
86.10257	185.13768
95.0858	238.041351
96.080788	82.091194
109.101166	242.462936
114.127708	1915.869995
162.090607	82.711746
176.107559	70.883202
236.237305	1312.72644
264.26825	3829.501221
337.358856	426.02713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219283
PEPMASS=275.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phloretin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219283
SCANS=7800
43.019024	104.439674
58.961849	41.795185
67.017311	47.734047
68.996658	96.957619
77.038651	1486.017334
79.054062	422.214142
95.051056	89.294724
107.048935	7609.375977
107.055931	103.031464
107.061935	101.131531
108.278496	11.480015
123.043304	127.003815
151.037354	64.481636
169.049942	126.202606
275.107727	54.677692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219284
PEPMASS=553.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-43742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
INCHI=InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)
INCHIAUX=XUYMIRYNRKXKOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219284
SCANS=7801
81.068977	25.663717
108.044357	58.876472
117.069527	127.371819
131.072449	88.785767
144.080399	445.633118
144.092224	35.563942
146.096527	110.193268
147.084976	29.291899
162.091599	28.46876
170.058121	15.88115
172.075867	1874.363281
172.086777	92.479065
173.084167	37.569424
174.091476	273.354828
353.182587	225.666595
355.069061	16.650686
355.174896	17.173576
372.137726	214.599335
374.153229	122.447456
375.147949	43.295238
553.245239	1187.385376
553.268066	19.511053
553.276978	23.854128
555.260437	26.586344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219285
PEPMASS=327.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161772 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1
INCHI=InChI=1S/C18H15ClN2O2/c19-17-4-2-1-3-16(17)15-7-5-14(6-8-15)12-23-18(22)11-21-10-9-20-13-21/h1-10,13H,11-12H2
INCHIAUX=LYYNCOPYBGZAFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219285
SCANS=7802
54.034828	83.021935
81.044601	2213.507812
83.062035	79.042374
111.054832	104.339348
139.051498	112.672401
164.062485	48.891323
165.070038	6414.503418
165.081207	84.437683
166.092072	80.067398
178.073502	153.6492
179.086105	268.339661
186.022644	57.740185
199.031418	65.745743
200.040863	54.532059
200.953995	35.150738
201.04631	28541.453125
201.063019	170.745392
203.042786	1413.930542
214.04921	61.248657
215.06308	36.473423
327.089508	3870.526855
327.100677	17.254864
327.112885	31.861437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219286
PEPMASS=493.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL23499810 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)O
INCHI=InChI=1S/C19H32N4O11/c1-7(16(28)23-10(18(30)31)4-5-12(20)26)21-17(29)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)27/h7-8,10-11,13-15,19,24,27,32H,4-6H2,1-3H3,(H2,20,26)(H,21,29)(H,22,25)(H,23,28)(H,30,31)
INCHIAUX=SNTUQIQTAZQYIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219286
SCANS=7803
81.033508	411.25766
84.043945	1743.693481
84.049492	302.606873
96.043694	456.262115
98.059639	302.405823
99.044121	168.043198
102.054588	90.415489
109.027534	146.865234
110.062218	105.379005
116.070259	226.940445
126.05452	1399.642456
130.050049	1321.716187
138.054871	2085.586914
144.065323	641.389893
147.07692	1162.112427
168.065414	593.709595
186.075516	273.60141
301.142365	291.002228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219287
PEPMASS=275.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZOMETAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)c2c1C(c1cc(Cl)ccc1)=NCCN2
INCHI=InChI=1S/C14H15ClN4/c1-9-12-13(10-4-3-5-11(15)8-10)16-6-7-17-14(12)19(2)18-9/h3-5,8,17H,6-7H2,1-2H3
INCHIAUX=YCWROMXNZZIJDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219287
SCANS=7804
42.034321	488.863129
53.03915	286.959778
54.034145	126.871704
55.053593	107.329155
56.049278	730.281311
57.045105	356.165558
65.039574	235.466034
66.03347	380.610474
66.040146	120.048813
67.029068	148.670837
67.054962	228.582779
68.049622	657.937683
69.044098	105.046837
70.064957	318.616425
71.060387	248.085098
75.023636	195.339706
77.038261	274.018127
80.036186	184.270782
80.049149	1263.742432
80.055794	199.735718
81.04451	640.596985
82.052689	1045.440796
82.064499	603.990051
89.037819	574.189331
92.049377	251.795181
93.043938	254.634567
94.052635	286.224945
94.065193	932.506958
95.060265	1539.114502
96.054665	230.059372
97.062454	201.823883
97.076073	1645.681885
101.038849	164.814316
102.046112	165.036285
103.054665	347.201843
106.052727	221.473618
107.048096	162.078491
107.059937	1150.44458
109.062202	164.214386
109.075829	967.95105
110.083855	234.465042
110.999184	1647.365601
111.012512	123.087074
111.092552	145.095642
113.014732	161.418213
115.054192	422.667877
117.064125	97.262199
119.061783	355.142487
121.074707	473.471954
123.078484	1560.984375
125.015091	10446.148438
127.012413	1152.922974
128.049713	295.611481
130.04097	163.406662
131.073349	299.28891
134.071533	393.180725
136.08638	498.661285
137.002289	123.797165
137.015594	396.878632
138.0103	11056.165039
138.023346	173.667953
138.102676	4959.065918
139.003372	444.978943
139.030334	99.524406
139.052109	166.173157
140.007614	945.59613
140.025482	217.97229
140.048462	354.57785
140.06163	129.88324
141.056732	371.562653
143.073288	772.23053
146.070129	126.727242
148.07576	333.068939
149.013199	220.571243
149.08252	346.372345
150.011459	155.241089
150.087662	263.28891
152.026428	1483.741577
154.024261	142.96933
154.060913	162.246735
155.059647	372.476013
162.011551	258.97229
163.018188	98.631599
163.097916	543.968933
164.026352	3809.16748
164.035202	183.128296
165.057907	127.67942
166.023209	531.507935
166.0439	144.251648
166.067307	228.252579
167.07196	649.482605
169.075089	481.089264
176.027191	369.278351
178.041748	489.979584
179.036743	294.97229
181.073456	193.192337
182.08403	339.803772
183.078903	159.379944
189.026413	139.466034
190.041458	301.179596
192.044525	158.244064
194.083969	584.527344
198.10466	141.960754
200.028259	105.116753
202.041351	176.476578
203.035461	213.740891
203.047089	163.698547
205.051865	633.869751
206.040359	106.970314
207.047073	100.233505
209.092819	102.339706
211.112	354.174133
217.053574	371.914764
219.069626	410.12326
223.110123	190.231537
227.035645	123.990433
229.051895	1397.36084
231.070435	362.2612
232.063629	299.323395
234.07991	1049.003906
239.128662	144.581787
243.053391	159.162598
245.07077	188.222961
246.078842	2286.084229
258.078278	2072.143066
260.080902	573.310852
275.105347	69508.398438
275.124969	593.776062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219288
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219288
SCANS=7805
44.049385	193.520691
56.049774	344.437897
82.040726	197.070801
149.082306	126.472107
159.06665	902.939026
176.093185	4948.79541
176.108734	31.610676
177.087021	199.265137
206.104263	1593.29126
214.062653	34.007195
240.06572	232.975388
270.074524	8251.665039
271.636475	51.605881
313.115143	913.421387
341.11026	439.569275
346.106262	5094.710938
347.401428	10.65207
364.117737	1307.797485
389.149109	705.589905
436.15036	157.557297
477.199707	895.253235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219289
PEPMASS=310.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
INCHIAUX=QZULPCPLWGCGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219289
SCANS=7806
41.038406	58.669807
42.034008	1342.127075
42.041664	25.70929
44.01812	69.947739
44.049717	2671.217041
44.060211	45.252708
51.022484	49.231476
56.049736	1664.303467
56.058968	11.549328
57.052578	132.569992
57.057384	1675.860596
57.064659	46.046814
58.065174	225.701813
65.038727	74.016685
70.065048	5253.79248
70.078133	79.388657
71.073059	923.256348
71.081619	41.672523
71.091225	17.934633
71.998901	29.945978
72.057213	52.532448
72.066986	49.672295
72.08078	41012.871094
72.086746	92.019493
72.091095	487.397491
72.326363	28.237862
72.632195	19.048452
72.667549	23.964575
72.688278	23.926405
72.749146	11.610944
72.75779	13.017497
72.778442	26.135691
72.798424	17.026031
72.999359	18.090563
73.024239	18.567225
73.031433	10.863555
73.077805	90.830315
73.171722	12.895891
73.421928	17.669718
74.059952	181.135315
77.038666	480.25238
86.059685	55.486507
91.054253	397.633606
92.05011	61.353271
93.06929	46.925064
119.049828	43.179195
119.057861	78.952682
120.044083	187.688812
121.028603	272.673035
121.062447	68.212524
131.04805	52.670097
145.07547	148.21138
146.061081	359.105621
149.060638	115.545372
149.083252	49.516964
164.107727	129.405319
192.100616	371.799347
310.1539	99.582352
311.159424	26.292398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219290
PEPMASS=493.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160915 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1
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INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219290
SCANS=7807
117.058281	53.850578
340.154053	243.514984
493.195251	268.208649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219291
PEPMASS=471.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1
INCHI=InChI=1S/C25H30N2O7/c1-17-11-12-21(20(14-17)27(30)31)34-25(2,3)24-32-16-19(8-5-4-6-10-22(28)29)23(33-24)18-9-7-13-26-15-18/h4-5,7,9,11-15,19,23-24H,6,8,10,16H2,1-3H3,(H,28,29)
INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219291
SCANS=7808
39.023495	192.412582
39.029789	92.788727
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43.018066	313.558411
43.054344	1599.175903
51.023029	65.07296
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55.01778	316.953186
55.05426	75.744293
65.038574	3203.338623
65.04599	38.157494
67.018097	57.798218
67.053917	1480.072021
67.060074	64.421906
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71.04911	4437.340332
77.039513	169.506149
78.033836	544.100159
79.054176	657.130005
80.049553	858.360413
81.033066	115.255943
81.069519	524.258972
83.04924	62.894245
85.027962	135.353348
91.054031	1257.770874
91.063843	72.514359
92.049248	7034.172852
92.057716	49.022297
93.051971	28.89476
93.069901	266.894775
94.053238	67.728348
94.060883	61.173649
95.04908	337.331299
95.085838	209.430969
97.06472	56.160572
101.059319	196.053741
105.070251	187.671097
106.028595	1323.156006
106.04097	254.829147
106.064949	3312.72168
107.071899	381.22995
107.213776	19.628391
108.044128	7277.380371
108.057266	59.109844
109.051537	59.022705
109.056038	48.442654
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113.05938	272.244965
115.056679	72.671036
117.05722	5802.976562
117.070778	103.475449
118.055191	149.463867
118.064949	10461.980469
118.077415	162.089981
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119.073799	361.837921
120.044159	600.497681
120.081566	221.203598
121.054161	99.669228
122.059685	607.337158
123.082703	58.565125
128.062653	26.412512
129.066711	61.692474
130.065109	2427.782959
132.043396	61.096466
133.086319	33.417641
134.060318	1098.014771
134.096252	459.519958
135.069885	43.84602
136.039108	2860.869873
136.05014	117.735817
136.075638	1781.236694
141.069916	67.208092
142.064056	382.608704
142.070419	23.269745
143.085907	47.373032
144.044754	125.196106
144.080185	886.757874
144.08902	156.367691
145.065903	44.504063
146.057022	60.232937
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148.074753	145.92392
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150.090027	542.742004
154.049515	974.768982
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154.07872	44.855232
155.086273	127.696701
156.081177	935.079956
158.09079	79.537544
158.09642	997.196838
160.112442	145.92598
162.090393	227.872131
162.123245	23.962198
167.072189	170.10939
167.0858	43.19606
168.0802	642.275574
170.09639	2175.45459
172.112747	564.075256
174.128662	87.384079
175.094299	51.86269
177.078476	43.657951
180.080261	43.998592
182.096085	219.532394
184.111923	1786.999878
185.109848	58.147686
186.127335	511.404236
188.107132	273.339508
193.088242	46.632462
194.096191	172.581833
200.106781	1866.102783
202.121933	800.240723
203.119797	62.686989
206.078217	23.915972
206.117294	2659.366455
212.107193	1804.606445
213.114563	80.681412
218.117157	12530.847656
218.130447	27.48192
218.14003	12.890017
218.923889	24.26403
228.10141	114.978867
230.117172	10429.470703
231.413895	18.644775
232.133255	111.86528
248.12793	7116.902832
248.302567	12.71472
249.148254	54.481102
288.157806	69.596916
300.160034	201.311768
318.169739	1482.0896
318.183807	11.979308
319.18457	49.913261
453.20462	65.562027
471.207214	162.094818
471.213776	769.584412
471.234161	90.262253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219292
PEPMASS=454.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL133080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1
INCHI=InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33)
INCHIAUX=PPABRKQHBMJESP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219292
SCANS=7809
43.018799	103.187248
55.018127	278.60379
77.038445	50.34951
79.05307	73.280945
82.683762	11.108571
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105.032188	75.301437
106.565193	10.228112
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109.029846	32.943012
115.053993	1031.645386
119.049515	17.199598
121.064644	225.581436
127.052643	44.144249
128.062225	558.305908
128.076675	24.737907
135.042114	34.999287
141.068039	85.509102
142.075836	38.326664
145.065582	126.856201
149.061111	322.972809
151.039993	29.381603
152.061661	204.836639
165.06955	300.630981
165.076447	41.00848
166.081009	34.72332
173.05896	43.275543
177.072266	14.22738
178.076096	188.695801
181.099304	141.486115
181.105499	90.101379
189.068115	143.731339
190.077377	775.427246
190.087433	17.57295
191.085068	953.539062
192.086365	106.71019
195.078003	33.892891
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202.077072	21.294516
203.084839	306.464508
205.06517	133.098114
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206.109589	59.21455
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215.085037	1080.178223
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220.087448	1041.32959
220.093811	14.173586
221.096527	44.263489
223.111252	73.881447
231.084808	29.821119
232.08699	48.637825
233.095688	20268.970703
233.109344	36.144363
233.115112	58.327538
233.124741	37.349228
234.090179	32.563408
234.110214	26.177425
234.118561	27.275614
234.200165	18.05467
234.329605	15.529229
234.41539	14.587384
234.734512	18.137754
235.111053	63.457436
236.082077	93.911598
237.090332	313.641327
251.106522	1566.556641
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252.103348	14.848715
261.083496	49.462521
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278.998718	14.82799
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279.118011	34.661518
279.130066	20.201208
280.122437	29.332344
281.031067	11.650421
281.115295	17.958418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219293
PEPMASS=448.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-788 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29)
INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219293
SCANS=7810
65.03862	391.171082
67.05584	72.738708
77.038063	388.651459
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115.041428	55.445644
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127.055252	775.866516
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130.077316	1433.786499
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131.049072	3418.576416
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139.055649	44.366325
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143.085388	10051.291992
143.100082	129.791824
147.077713	60.525822
152.061172	147.180222
153.069519	1124.256348
155.059052	191.618515
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157.064667	2842.243652
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159.08812	116.783875
167.072662	448.531464
168.08046	4349.092285
168.089798	149.064545
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196.076096	3173.343506
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198.0728	47.922058
199.075928	405.083527
214.086273	1151.093872
217.085922	28003.662109
217.10202	210.332031
217.863007	16.305912
218.393173	41.533817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219294
PEPMASS=404.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Netoglitazone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1
INCHI=InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
INCHIAUX=PKWDZWYVIHVNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219294
SCANS=7811
109.04142	100.0
123.056007	49.0
287.281555	12.0
288.592773	11.0
384.27951	11.0
604.805969	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219295
PEPMASS=382.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Netoglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)cc(OCc2ccccc2F)cc3)S1
INCHI=InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
INCHIAUX=PKWDZWYVIHVNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219295
SCANS=7812
41.038406	90.0
96.078476	93.0
108.089005	57.0
119.388428	11.0
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161.242218	11.0
195.34462	11.0
277.158051	51.0
699.795105	11.0
909.052246	11.0
1207.833252	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219296
PEPMASS=315.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=progesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
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INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219296
SCANS=7813
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159.118195	359.493011
161.133209	199.393997
169.099884	54.143482
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175.147736	256.465057
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271.201752	63.101906
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279.208893	88.031013
279.214233	84.862251
297.225006	263.430756
315.225342	113.540596
315.233765	169.073196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219297
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10702949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C21H27NO2/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22-24)14-10-8-7-9-11-14/h7-13,23-24H,1-6H3
INCHIAUX=QNPNRSMUYWHWJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219297
SCANS=7814
32.400318	103.622658
33.888523	55.963444
36.000088	176.785492
37.007648	708.490479
39.023357	3720.467285
41.038925	7059.296387
41.043926	76.480148
43.018436	115.578354
50.016064	60.583347
51.02338	467.006958
55.054043	611.724731
57.069931	65796.554688
57.079205	1140.686523
57.288315	227.580063
57.560863	45.024727
59.049896	106.372345
65.038559	5211.59375
65.043648	321.598663
67.053764	222.132935
77.038704	20532.220703
77.048012	106.209801
78.046486	521.787598
78.057457	102.071716
79.054451	3296.674316
91.053871	6421.288086
91.060982	174.281265
91.065681	46.921921
92.048882	362.096619
93.03347	3224.701904
93.070503	1338.896729
95.049713	1481.638428
97.067467	81.25209
103.041649	335.152191
103.05455	663.567383
104.049225	25292.597656
104.058495	187.588303
104.062286	64.497864
105.032112	340.564087
105.04538	607.770203
105.070213	1923.375122
106.042122	2923.656494
107.049126	7206.846191
108.056374	299.618896
109.064735	257.507141
111.04509	150.662842
115.053635	862.083313
116.06221	1138.38916
117.057823	83.158669
119.036423	2271.568848
119.049973	638.425171
119.085968	495.862915
120.044037	3178.393066
121.029099	82.141396
121.039841	402.501648
121.064896	1533.567383
121.100319	62.87561
128.061691	459.201996
129.070145	517.926453
131.085541	1599.781006
132.043869	2576.396973
133.066025	555.944641
134.073181	2571.828613
136.039627	702.698914
142.06517	220.377533
143.085281	290.656433
144.081345	97.987526
145.102905	474.626221
146.104507	106.166885
147.080338	548.771362
149.096375	629.0578
151.053268	321.87146
152.061661	288.976807
156.080322	1054.94812
160.074753	1262.902588
160.085693	244.848175
163.113113	232.182785
165.073242	264.059784
168.080429	1092.012451
170.093826	43.15403
172.074234	185.997879
175.098404	461.362671
176.107117	275.694977
177.103378	95.498169
178.065369	191.839355
178.077576	72.777443
180.080551	2420.348145
181.063553	77.767136
182.097137	848.118164
183.079178	227.255081
188.106323	122.812218
193.08606	168.338104
196.075638	19152.273438
196.091782	98.008255
198.13147	157.066437
206.093277	85.054276
209.08403	2231.576172
211.086594	118.819557
211.098633	3236.608154
214.071838	63.654175
214.085922	67259.984375
214.103302	1005.676636
216.093048	63.330807
216.137405	721.120728
220.111023	259.348816
222.091446	848.250916
225.115356	2717.697021
232.171341	80.564339
234.12561	68.553047
235.110855	76.16291
235.136795	79.225662
236.105453	842.878601
236.143082	336.878235
238.123138	5611.665527
250.159821	548.762695
252.138382	25516.34375
253.16394	52.243717
255.120544	74.19915
261.149963	138.96489
266.154022	748.190979
270.094208	61.312111
270.148438	97257.867188
270.168457	2896.362305
270.287964	131.666763
270.634949	189.988907
271.426544	77.477348
272.162201	138.089264
272.845856	41.425411
276.175598	729.057129
278.155731	401.457336
279.157776	127.398514
292.170929	295.774414
292.204376	450.959015
294.185028	14248.134766
294.202026	112.68325
308.200531	2514.369141
326.211273	15403.661133
326.229706	39.769497
485.206604	85.249405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219298
PEPMASS=412.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ganaplacide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
INCHI=InChI=1S/C22H23F2N5O/c1-22(2)21-27-19(14-3-5-15(23)6-4-14)20(26-17-9-7-16(24)8-10-17)28(21)11-12-29(22)18(30)13-25/h3-10,26H,11-13,25H2,1-2H3
INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219298
SCANS=7815
44.048519	263.033783
68.048996	116.69989
70.065041	95.093727
72.043869	4058.028564
72.051788	102.568115
84.08036	136.139923
101.070053	2078.779541
111.046074	60.42054
112.075668	154.819977
122.037941	209.315247
124.056534	320.833618
135.051895	87.770683
164.086639	65.159187
245.083969	61.135284
312.12973	3496.915527
313.569794	12.509423
413.20459	56.600822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219299
PEPMASS=337.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atiprimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1
INCHI=InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
INCHIAUX=SERHTTSLBVGRBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219299
SCANS=7816
44.049408	147.549911
55.054237	203.366562
58.064747	593.771362
67.053032	370.953674
70.064377	200.686798
81.069565	381.511597
83.084213	107.931625
86.095917	3712.183838
95.084686	618.660339
97.100792	121.696091
109.100487	124.832649
114.126625	1769.571777
114.134193	37.096691
123.116776	46.622074
147.066727	141.064316
151.145462	33.816868
162.091415	142.96106
236.236053	1183.875732
264.268799	3829.820068
337.347015	127.020874
337.358063	350.756165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219300
PEPMASS=310.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
INCHIAUX=QZULPCPLWGCGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219300
SCANS=7817
41.037846	93.967117
42.033451	1051.240234
44.04895	987.154358
56.048813	1067.114502
70.064369	3255.502686
71.072113	334.384674
72.080185	21869.070312
72.089386	272.076172
77.038628	78.252335
91.054306	245.583786
108.055962	83.754799
121.026421	95.36879
121.064163	79.960396
145.076172	105.634331
146.059189	249.576828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219301
PEPMASS=553.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-43742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
INCHI=InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)
INCHIAUX=XUYMIRYNRKXKOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219301
SCANS=7818
39.272358	11.0
48.954971	20.0
49.36462	11.0
60.223965	11.0
68.023087	11.0
79.054214	115.0
99.951508	11.0
108.043289	73.0
118.072502	12.0
119.80249	46.0
123.080566	72.0
125.827888	11.0
142.065552	102.0
144.081329	104.0
146.046753	133.0
146.065735	51.0
151.036926	11.0
172.077133	70.0
174.095947	64.0
178.1521	11.0
264.393219	11.0
284.139771	77.0
287.125946	84.0
372.135468	90.0
372.143799	111.0
553.248291	498.11557
553.278748	72.0
555.249634	88.0
555.456848	32.0
630.457031	11.0
639.305908	11.0
728.402161	11.0
912.424866	11.0
1016.894165	11.0
1190.901855	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219302
PEPMASS=327.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161772 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1
INCHI=InChI=1S/C18H15ClN2O2/c19-17-4-2-1-3-16(17)15-7-5-14(6-8-15)12-23-18(22)11-21-10-9-20-13-21/h1-10,13H,11-12H2
INCHIAUX=LYYNCOPYBGZAFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219302
SCANS=7819
81.044075	3464.728271
81.054726	118.541512
82.062981	18.725344
83.030304	19.44142
89.038948	61.949486
111.054825	276.492584
121.062889	63.212025
139.049744	225.174881
165.069275	8663.213867
165.084213	102.667
165.100952	23.439999
166.066299	34.497211
166.084839	81.536835
178.079071	270.798035
179.085251	425.499603
186.024155	62.903389
199.032257	245.80542
200.951965	38.986622
201.029022	29.732407
201.046494	35752.285156
201.058365	356.879578
201.459045	44.6558
201.468033	36.630817
201.74707	22.86624
201.918472	12.604402
202.070831	22.439995
202.148422	14.530083
202.283981	15.996878
202.320999	26.323948
202.431442	17.772812
203.043045	2956.595947
203.056244	68.043808
327.088379	4469.798828
327.1297	27.637373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219303
PEPMASS=362.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PZM21 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
INCHI=InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)
INCHIAUX=MEDBIJOVZJEMBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219303
SCANS=7820
25.688625	58.554718
42.033077	130.294617
44.049129	2583.741211
46.064785	2576.387207
51.027473	61.408947
55.017212	217.980545
56.049385	563.344177
57.056973	448.55481
58.064613	5116.931152
58.069653	139.66951
58.688377	28.418196
61.039684	70.265686
72.043449	1618.990967
72.048203	42.45837
72.080345	7985.46875
72.089203	24.693556
77.038124	1989.582764
79.053764	1116.646362
79.060219	70.386276
81.068008	16.953644
85.010117	213.113785
89.070831	71.623665
91.053528	461.884583
92.056717	92.53569
96.992973	41.971024
97.010246	12673.611328
97.022423	115.302299
97.063202	15.456922
97.742073	17.499371
99.005348	60.334526
101.069603	168.55809
101.919342	36.403522
103.053406	550.782776
105.069168	6958.213867
105.07679	140.832047
106.046211	36.325142
106.957901	63.772995
106.980591	28.639753
106.997551	70.166321
107.005676	40.418903
107.023117	87.348518
107.032066	204.686996
107.048897	107211.289062
107.061211	1993.008911
107.349083	204.983841
107.355972	182.515106
107.611023	28.62212
107.673927	22.972885
107.696327	14.111743
107.71637	15.168661
107.804161	39.572842
107.850693	21.163313
107.932961	19.099297
108.152695	11.372152
108.185371	24.414129
108.441811	25.353922
108.484337	32.078289
108.75412	11.646706
108.853821	25.535517
110.01841	139.719788
113.069664	436.569489
114.073677	117.178787
115.054024	281.499878
115.085503	88.742538
121.06469	51.436131
125.041298	5156.415039
127.035072	98.908249
132.845703	26.13335
133.052734	72.091789
133.06427	11059.982422
133.071671	161.693298
133.077484	53.396751
133.895355	22.226864
135.080475	167.126602
135.163254	11.190558
142.065063	131.685654
143.069901	63.075588
149.082199	114.574867
150.090958	969.919067
163.097015	24.310263
164.105972	81.256554
169.051239	15.627383
176.070343	1071.552124
178.122589	7115.658203
193.095764	176.30069
195.149551	2564.389648
219.1129	152.617844
221.128662	9813.433594
221.145386	96.934174
317.131561	4995.313477
318.375793	13.534058
362.196106	64.548653
363.187622	59.681522
363.203369	40.965328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219304
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219304
SCANS=7821
39.021774	38.641846
41.037846	30.832262
43.05492	56.463142
44.049278	683.026611
53.099415	26.111177
56.039959	36.665329
56.049019	808.243286
58.064564	96.195671
63.995064	44.930405
74.05883	399.275574
74.062889	50.110245
77.038277	151.71759
79.05336	22.303131
82.039452	114.613594
84.080414	254.471954
90.010101	137.618179
102.054604	362.988068
105.009453	44.421062
105.031487	95.6166
105.036812	37.598732
105.044228	140.192322
107.048424	876.065735
108.042282	63.225163
109.05014	92.915298
110.056664	32.06337
119.034508	332.686584
121.064957	75.463554
122.069733	225.880005
124.90641	27.003065
131.034409	159.185089
132.056305	338.592346
134.070587	452.536865
135.053162	407.551086
136.061249	1513.195557
141.008728	106.50737
148.06163	580.004639
149.083481	392.502686
153.009338	534.998535
159.066437	3183.928467
159.074951	136.838028
163.031128	125.397179
164.082748	33.875881
171.019928	246.577698
175.029388	97.405128
176.009399	29.650646
176.093185	21832.652344
176.109009	92.276299
177.077469	102.574997
177.163544	14.027704
194.10759	70.076668
196.052673	436.344574
206.103882	6936.733398
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211.049545	21.841402
214.062668	753.791626
240.065216	597.054871
242.057755	23.152344
252.063126	58.229527
254.093658	113.721802
270.074921	32895.015625
270.093781	184.7117
270.098206	19.917273
270.929016	14.327838
271.279419	15.402276
288.08606	388.547333
300.100067	216.166534
312.121918	861.501038
313.09668	61.604794
313.117218	5677.439941
313.136108	48.467159
329.077179	16.37619
341.103821	87.031845
341.112213	1395.053833
342.118011	104.987549
346.094147	91.512489
346.106323	21009.056641
346.116943	37.394444
346.124146	12.988138
346.128601	56.229591
346.329742	19.267054
346.380554	20.621992
347.258026	24.2939
347.763428	23.324802
348.507782	22.139889
349.100311	13.403321
364.11676	4157.742676
364.144104	31.003809
389.148438	1727.321045
389.184265	68.957039
406.167511	53.777603
435.15448	1570.287476
477.021942	16.237457
477.201508	3516.881348
479.210938	86.981224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219306
PEPMASS=471.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219306
SCANS=7823
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178.123016	134.500244
182.097137	216.249985
184.111664	1872.637817
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186.128418	452.991028
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194.095291	229.962219
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200.107178	2353.022461
202.12291	848.062073
206.117783	2966.285156
212.107117	2446.896729
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218.117874	15313.637695
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246.111282	126.972054
248.128113	8329.65625
248.137222	71.335495
248.142929	64.242851
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260.16449	107.412552
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288.16095	134.963516
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318.161163	52.284679
318.169708	1993.774292
318.181244	83.358421
319.169891	88.492393
453.197601	68.442627
453.201904	161.016174
471.212524	1510.047852
472.201691	50.125629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219307
PEPMASS=454.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL133080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1
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INCHIAUX=PPABRKQHBMJESP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219307
SCANS=7824
43.0177	100.436981
55.01746	409.029877
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279.101166	15930.344727
279.118744	68.54908
280.089325	56.215916
281.485291	15.831502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219308
PEPMASS=315.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219308
SCANS=7825
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255.209351	264.372711
273.220398	181.87207
279.208221	257.623047
297.222931	265.226135
315.230865	736.611755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219309
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10702949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C21H27NO2/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22-24)14-10-8-7-9-11-14/h7-13,23-24H,1-6H3
INCHIAUX=QNPNRSMUYWHWJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219309
SCANS=7826
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294.184875	9962.432617
308.200897	1156.805908
326.210876	11557.042969
326.225525	94.403862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219310
PEPMASS=412.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ganaplacide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN
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INCHIAUX=BUPRVECGWBHCQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219310
SCANS=7827
44.049614	493.358246
56.048737	231.923019
72.044556	4613.645508
72.051292	182.322632
84.081001	263.734222
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112.074547	245.915665
124.05584	297.21817
202.08873	122.389557
312.13089	3862.596436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219311
PEPMASS=337.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atiprimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1
INCHI=InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
INCHIAUX=SERHTTSLBVGRBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219311
SCANS=7828
44.050159	311.890198
58.065643	602.659729
81.070076	72.651131
86.09639	2282.366455
86.102135	148.882202
95.086121	380.11377
109.10244	136.482056
114.128059	1659.263672
147.067093	42.452213
162.090637	111.077744
236.237564	1353.194214
264.268341	2534.431152
338.359131	62.380108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219312
PEPMASS=553.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VTP-43742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1cnc(CNC(=O)c2cc3c(nc2)C(C(C)C)N(CC2CCC(C(F)(F)F)CC2)C3)cc1
INCHI=InChI=1S/C27H35F3N4O3S/c1-4-38(36,37)23-10-9-22(31-14-23)13-33-26(35)19-11-20-16-34(25(17(2)3)24(20)32-12-19)15-18-5-7-21(8-6-18)27(28,29)30/h9-12,14,17-18,21,25H,4-8,13,15-16H2,1-3H3,(H,33,35)
INCHIAUX=XUYMIRYNRKXKOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219312
SCANS=7829
123.08046	56.554459
144.082535	96.767807
146.096146	80.267319
172.0755	512.781555
174.092712	69.367821
353.180389	61.756779
372.137756	104.219749
374.150604	30.493328
553.246094	262.353516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219313
PEPMASS=327.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161772 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1ccnc1)OCc1ccc(-c2ccccc2Cl)cc1
INCHI=InChI=1S/C18H15ClN2O2/c19-17-4-2-1-3-16(17)15-7-5-14(6-8-15)12-23-18(22)11-21-10-9-20-13-21/h1-10,13H,11-12H2
INCHIAUX=LYYNCOPYBGZAFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219313
SCANS=7830
43.017719	97.076324
54.035725	102.514397
81.044708	2906.598389
81.053413	141.962234
82.06617	70.477692
83.059029	81.199631
111.054718	177.509262
139.051956	197.001831
165.069885	7019.974121
165.080444	26.533375
165.089371	42.537022
166.089355	124.349281
166.095963	15.713884
167.094055	55.828983
178.077225	216.665039
179.084763	429.644348
199.02652	79.756493
200.039886	40.520603
200.867615	34.647896
200.934982	45.062069
201.0466	32539.283203
201.064392	246.766235
201.587906	13.826749
201.738708	22.538017
201.900208	23.457392
202.30658	18.6399
202.704849	18.491707
202.735718	16.586012
203.04422	1404.993286
203.47374	10.769117
216.064514	45.396618
327.089447	4501.015137
327.328827	11.995151
329.083344	31.592464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219314
PEPMASS=362.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PZM21 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cscc1)NC(=O)NCC(Cc1ccc(O)cc1)N(C)C
INCHI=InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)
INCHIAUX=MEDBIJOVZJEMBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219314
SCANS=7831
20.355852	56.154469
25.195683	10.277314
27.142916	33.30854
41.040009	37.331825
42.034813	148.67868
44.049793	2778.37915
46.06551	2533.639648
50.015144	75.731918
55.01775	368.444244
55.505333	12.994292
56.049629	453.156281
56.055569	82.429955
57.057789	134.076691
58.055542	48.7827
58.065254	5487.834961
65.283882	17.051498
70.028526	65.633224
72.044586	1933.165161
72.080795	7627.818848
72.09301	32.965919
77.03833	1697.272949
79.054207	1094.747437
81.072487	71.453812
85.0103	181.666855
85.066444	24.95886
91.054085	501.866638
92.062607	170.509415
95.049416	67.446396
97.010826	13348.301758
97.020622	110.134323
97.028893	65.75209
99.00721	137.786499
99.055496	97.458862
103.054619	802.851746
105.069901	8144.446289
106.935028	24.247309
106.966843	28.47447
106.986153	36.35339
107.00721	36.906975
107.019501	36.896156
107.025909	106.142479
107.032959	136.560104
107.039177	98.736038
107.049408	118336.007812
107.061676	2501.212891
107.136986	44.585892
107.191177	10.635429
107.341454	35.871376
107.348915	196.449432
107.354889	188.155991
107.362053	25.732229
107.375	18.509178
107.486031	10.615211
107.533791	31.96825
107.620895	20.322105
107.6446	74.285881
107.652954	27.366844
107.663887	15.958677
107.678482	26.17198
107.697357	16.747795
107.72496	37.892822
107.787529	27.812071
107.825859	18.656952
107.848022	13.29304
107.871147	22.627855
107.958809	19.74789
107.992081	46.845665
108.044601	23.263174
108.117638	28.366364
108.13929	29.293266
108.151321	19.952591
108.316498	16.399498
108.48214	15.349447
108.647179	18.99548
108.799866	10.760572
108.821648	18.926577
113.071167	87.081024
115.05481	534.336853
115.087746	197.393173
115.17382	32.441887
116.060432	69.425209
120.057495	161.037933
121.027695	35.907528
121.064034	208.322586
125.042145	5610.378418
127.038269	63.741039
131.050262	240.551559
133.064896	12918.50293
133.074387	148.300293
133.080444	94.766953
135.08107	97.796089
142.069412	298.747864
146.32666	10.368886
150.041367	39.46489
150.091507	1012.03656
151.020615	59.771965
154.066803	90.080223
164.107376	55.175957
168.048248	98.135201
169.048126	41.939415
176.071869	998.733643
178.123093	9334.581055
185.075684	259.298218
193.096313	439.150238
195.149796	3288.457764
219.114883	231.183502
221.128799	11052.493164
222.056641	12.72929
222.13913	146.743256
317.132019	5060.922363
317.155365	59.795811
362.189636	226.700714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219315
PEPMASS=499.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219315
SCANS=7832
20.188318	11.0
20.74251	11.0
27.52141	11.0
33.875835	11.0
40.305275	11.0
44.317097	20.0
51.499966	11.0
74.967224	11.0
91.836334	11.0
95.030411	11.0
134.36528	11.0
149.708618	11.0
151.103165	11.0
157.541534	11.0
159.249405	11.0
163.013428	11.0
180.141159	11.0
181.636703	11.0
206.103912	302.0
209.104691	83.0
212.525269	11.0
229.463531	11.0
238.476837	11.0
258.931427	11.0
267.112701	83.0
288.079926	102.0
288.437256	11.0
292.044128	131.0
292.055542	575.399841
292.061859	382.600128
293.425354	37.0
308.502716	20.0
309.761932	12.0
335.108154	100.0
343.588135	11.0
362.556641	11.0
363.092133	45.0
363.202881	11.0
367.297119	11.0
367.947571	11.0
381.997925	11.0
390.653839	20.0
407.330444	11.0
429.430847	11.0
431.751312	11.0
435.125763	11.0
444.387207	11.0
499.175629	116.243904
503.271484	11.0
514.524048	11.0
518.693542	11.0
546.587341	11.0
575.633728	11.0
578.758057	11.0
642.701965	21.0
672.357849	11.0
676.894165	11.0
677.809814	20.0
699.854187	11.0
744.417419	11.0
769.007019	11.0
771.918945	11.0
821.944824	11.0
864.631348	21.0
877.368896	11.0
894.290466	11.0
961.195801	11.0
973.035278	11.0
973.368469	11.0
984.78949	11.0
990.574402	11.0
993.898987	11.0
1129.675537	11.0
1163.841309	11.0
1219.552002	20.0
1221.878662	11.0
1280.518677	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219316
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219316
SCANS=7833
41.037941	122.336952
43.042393	66.65387
44.049316	917.473267
56.049591	835.86908
58.065079	106.821335
68.049713	76.411034
77.03804	85.059402
82.040718	170.043304
84.080612	125.54937
90.011505	362.847565
95.048782	43.654877
102.054916	253.176636
105.045364	129.397293
107.048622	465.618042
108.043831	168.599716
119.03421	115.538002
121.063622	233.750381
131.034378	237.890106
132.055634	733.670532
134.073318	281.499268
135.054382	220.433731
136.061432	1013.690491
141.010101	208.416901
148.061859	747.981567
149.082581	681.812561
153.010513	358.051819
159.06665	3348.625488
171.022705	161.814911
176.093445	22780.941406
176.108047	153.028931
194.102066	99.063873
196.051544	323.387512
206.103851	8057.509277
206.114838	162.13504
206.125641	41.829445
206.348679	22.446314
207.898087	14.417508
214.061356	707.500732
240.064697	490.960663
240.088745	16.720613
252.066605	129.57106
254.093765	193.839066
270.075226	38960.484375
270.095734	253.491501
270.128235	29.497334
270.562195	18.719627
271.192047	51.422424
271.730316	17.448906
288.089417	121.7929
288.093231	60.833981
300.098053	266.043121
312.122986	1195.926025
313.117554	6300.995117
313.139862	100.198296
341.113281	2341.576904
346.091858	175.870407
346.106506	25079.476562
346.128052	125.357193
347.136322	73.781776
363.132172	141.441055
364.117004	4439.532715
383.158112	178.950256
389.14859	2125.173584
435.154633	1835.224243
435.175537	42.565662
475.614075	57.962063
477.202454	4268.789551
479.197845	84.483955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219317
PEPMASS=310.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccccc1-c1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H19N3O2/c1-21(2)12-13-22-16-11-7-6-10-15(16)18-19-17(20-23-18)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
INCHIAUX=QZULPCPLWGCGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219317
SCANS=7834
23.019239	11.0
27.337154	11.0
42.033466	344.0
44.049866	1047.0
52.14669	11.0
52.201145	11.0
57.056942	130.0
57.534859	142.0
58.725128	11.0
70.064751	515.0
70.251595	11.0
70.888863	73.0
72.080589	1826.0
72.091988	131.0
72.544769	41.0
78.047066	136.0
97.378082	11.0
103.05188	80.0
104.908051	12.0
113.814934	11.0
126.481216	11.0
143.084473	118.0
164.613541	11.0
166.78894	11.0
174.092255	122.0
192.102295	60.0
198.513474	11.0
205.099609	11.0
238.302231	11.0
276.621521	11.0
292.065582	11.0
327.557953	11.0
345.50058	11.0
346.026245	11.0
354.290527	11.0
390.343475	11.0
401.518799	11.0
426.039642	11.0
433.803192	11.0
469.089355	12.0
507.027374	22.0
508.188019	11.0
511.56424	11.0
543.770935	11.0
554.000244	11.0
555.627991	20.0
587.237488	11.0
655.715759	11.0
668.226501	11.0
678.038818	11.0
729.478271	11.0
739.181763	11.0
762.939392	11.0
802.109497	11.0
806.742249	11.0
828.513977	11.0
835.05481	11.0
852.115356	11.0
852.867371	11.0
854.978577	11.0
856.026001	11.0
887.932922	11.0
924.296875	11.0
928.829102	11.0
929.671753	11.0
944.209473	11.0
959.287964	11.0
1061.68335	11.0
1123.223389	11.0
1162.084473	11.0
1172.1073	21.0
1174.539062	11.0
1251.482422	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219318
PEPMASS=493.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160915 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1
INCHI=InChI=1S/C25H30N2O7/c1-17-11-12-21(20(14-17)27(30)31)34-25(2,3)24-32-16-19(8-5-4-6-10-22(28)29)23(33-24)18-9-7-13-26-15-18/h4-5,7,9,11-15,19,23-24H,6,8,10,16H2,1-3H3,(H,28,29)
INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219318
SCANS=7835
43.017719	69.443787
92.048721	60.663902
239.095657	35.898708
340.149811	113.738235
340.156952	66.531487
493.19162	108.941414
493.197998	161.910736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219319
PEPMASS=471.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160915 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc([N+](=O)[O-])c(OC(C)(C)C2OCC(CC=CCCC(=O)O)C(c3cnccc3)O2)cc1
INCHI=InChI=1S/C25H30N2O7/c1-17-11-12-21(20(14-17)27(30)31)34-25(2,3)24-32-16-19(8-5-4-6-10-22(28)29)23(33-24)18-9-7-13-26-15-18/h4-5,7,9,11-15,19,23-24H,6,8,10,16H2,1-3H3,(H,28,29)
INCHIAUX=VGBBXLWOWUXXFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219319
SCANS=7836
41.038414	435.452271
41.043423	16.926052
43.018475	300.422211
43.054409	593.982544
50.331646	34.249073
53.039398	209.919998
55.055252	18.265329
65.038101	1651.933716
65.045708	56.629181
67.05426	1146.263916
69.069695	76.589676
71.049095	3376.13208
71.055237	113.473862
77.03849	138.328949
78.034798	119.923996
79.041924	199.245926
79.054291	590.40448
81.034248	78.729858
81.069878	237.318481
83.049347	106.540352
85.027779	64.82309
87.0429	41.400063
91.054512	1048.09729
91.967064	16.723417
92.039307	80.463234
92.049416	4086.899902
93.070297	182.75914
95.049103	186.049835
95.068687	25.634987
95.085632	230.787781
101.059608	221.771194
103.056664	26.256836
105.070152	79.436775
106.028542	996.608459
106.041191	141.534714
106.064728	1794.733398
107.072823	457.454987
107.083458	16.576382
108.04435	4692.047852
108.051758	72.457756
109.039337	34.756927
109.065041	39.509991
110.058441	39.05162
110.069351	50.958912
111.045143	49.52895
113.061485	164.431625
115.053864	36.810772
116.049286	46.092995
117.05722	3093.555664
117.072533	94.193748
118.025665	21.032854
118.064972	7041.26123
119.051346	26.894947
119.062683	150.960205
119.073433	427.651154
120.044067	398.543335
121.065117	88.600616
121.099655	19.740295
122.059784	247.087952
122.096947	53.420452
123.080544	23.535902
130.065063	1541.318848
130.072876	46.527744
132.043777	54.524048
132.080124	220.756409
134.060043	761.036011
134.09552	317.238342
136.039917	1600.575073
136.075729	1817.925171
136.083511	62.879337
142.065384	211.995026
143.072037	305.017548
143.086349	87.513603
144.080078	362.563965
145.090454	72.534264
146.096298	254.242874
146.108109	48.27454
147.119629	31.796381
148.075287	334.566528
150.091217	328.856323
154.050095	480.180511
154.065231	71.967194
154.078979	53.180714
155.073074	223.756134
156.081253	1182.005127
157.096924	46.345425
158.096054	835.660645
160.087265	51.20882
160.112701	105.230042
162.091904	151.320389
168.081329	533.580017
170.096649	1855.229492
172.078552	49.952709
172.111816	250.490906
172.119431	45.635777
174.129196	105.730644
176.106583	50.723286
177.07663	24.995979
178.08754	25.380381
178.124329	44.523464
180.099701	44.836819
182.09642	170.668961
183.078934	28.039379
184.076965	52.256805
184.112518	1140.676636
186.12767	281.917755
188.107376	168.835693
193.085312	20.96327
194.096436	102.732925
200.10701	1289.365356
202.121338	602.717773
204.138062	43.583504
206.118607	1575.135498
206.137619	21.969925
212.107407	1497.529297
212.133072	42.68523
213.105988	44.401722
218.109497	39.959347
218.117767	9274.012695
218.128021	40.259941
218.138763	23.906195
220.119553	49.872974
224.097046	47.987057
228.105225	94.46685
230.118042	7777.383789
230.135971	51.953148
231.113144	31.509119
240.138702	28.370621
246.108566	16.9265
248.128189	5295.407227
248.140533	28.309401
248.148056	40.94099
260.168762	32.26421
288.161377	59.867794
300.160736	24.68873
318.170105	1207.74707
318.183258	54.675327
319.175995	31.720867
347.138977	18.093344
453.207123	134.887253
471.196045	63.33976
471.213379	1025.140625
471.237396	39.978008
472.209259	110.194794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219320
PEPMASS=454.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL133080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)OCc1ccccc1C2=CCN1CCC(Cc2ccccc2)CC1
INCHI=InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33)
INCHIAUX=PPABRKQHBMJESP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219320
SCANS=7837
55.018028	249.394363
79.054398	62.147396
91.054543	248.417847
103.053421	59.800629
105.032639	87.820396
107.047302	134.102264
115.054131	1239.717896
117.068695	57.44825
121.065002	108.735489
127.053154	53.048717
128.061996	677.601929
145.064621	90.165176
149.05986	208.430298
152.049515	13.987234
152.061768	133.851669
155.061554	75.797554
165.070251	121.665131
165.0784	28.255402
167.08725	34.317265
177.069061	64.766541
178.073212	58.79314
178.078445	159.813614
180.058456	124.070747
181.10141	104.858459
189.068069	19.080484
190.077484	799.186829
191.08551	1100.023682
192.094696	152.071838
195.082993	31.203798
203.086502	513.194275
205.064438	180.300797
205.10141	2986.878418
205.856064	11.25913
209.096985	178.776108
215.085068	1102.289673
216.095169	64.649315
218.072357	396.485504
219.081375	1032.682617
220.08815	770.314087
223.107651	53.73164
231.082397	101.292786
233.050995	25.772306
233.096344	19763.787109
233.109161	76.577629
233.11557	73.437943
234.151901	44.313995
234.794846	11.722467
235.113037	107.350479
237.090958	340.719574
251.106903	1382.159424
261.086609	32.620602
279.101654	14175.217773
279.120789	77.229324
279.13028	39.128281
280.127686	38.568172
280.59314	26.781033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219321
PEPMASS=328.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Capsaicin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(CNC(=O)CCCCC=CC(C)C)c1
INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)
INCHIAUX=YKPUWZUDDOIDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219321
SCANS=7838
43.018074	51.319332
69.071396	42.181408
95.085533	79.270912
135.07933	72.232063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219322
PEPMASS=315.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=progesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219322
SCANS=7839
41.038994	90.51873
43.01799	1307.773071
53.03804	153.253448
55.018002	402.727844
55.054775	637.921143
65.037811	172.469894
67.054443	1273.137329
69.033363	236.966171
69.069931	783.755859
69.077301	50.799656
69.262123	30.855267
71.049049	231.111404
77.038383	1211.823242
79.054169	3500.724854
81.03421	177.437195
81.070213	3717.317383
83.049156	1344.539795
85.06546	246.139725
91.054077	1528.185913
93.069298	1222.513672
95.050171	344.555939
95.085594	1226.134521
97.065033	15869.786133
97.076706	307.063751
97.898872	31.880047
98.326042	14.677079
103.055077	136.310211
105.070091	1215.174927
105.079842	74.011528
107.04998	242.470825
107.085625	483.414612
109.038559	28.037014
109.064857	16170.96582
109.075867	181.776382
109.10006	222.750458
115.054871	147.043655
117.070236	224.207382
119.085327	720.638245
121.0653	147.279434
121.103889	239.015274
123.081146	1992.782349
128.05864	93.664284
131.085449	778.700195
133.066559	24.528486
133.101273	161.704605
133.107422	95.990494
135.116745	224.455688
142.079025	91.066353
145.101837	605.966125
147.117935	283.147949
149.096039	128.591507
149.133102	136.349518
155.086243	136.522705
159.118042	217.820679
161.133408	102.381569
163.110336	214.662125
168.090439	33.742584
169.101547	11.243319
171.117279	151.457718
173.134933	170.080521
177.127426	297.855347
185.129364	76.955673
187.14798	144.612274
189.127274	81.786331
191.142731	188.131821
199.151367	163.965302
201.162216	107.954666
213.164215	145.366562
215.179489	116.970268
237.164612	141.123352
239.179489	98.407906
254.19693	62.125359
255.209656	155.501587
280.21344	115.683281
297.2229	47.851173
298.228333	39.799805
315.223114	48.908249
315.232666	196.487701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219323
PEPMASS=326.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10702949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C(=NO)c2ccccc2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C21H27NO2/c1-20(2,3)16-12-15(13-17(19(16)23)21(4,5)6)18(22-24)14-10-8-7-9-11-14/h7-13,23-24H,1-6H3
INCHIAUX=QNPNRSMUYWHWJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219323
SCANS=7840
26.016174	19.324579
27.976862	95.607452
38.015652	274.494568
39.022827	1430.392212
39.023983	37.950912
41.038757	3522.115723
51.022427	466.420166
55.054012	667.846558
57.069813	23957.916016
57.079266	213.721191
57.435623	22.96456
65.038399	2602.879639
69.070045	122.650726
77.028725	103.145409
77.038673	7510.58252
79.053909	1263.304321
79.059731	15.392497
90.033363	64.595955
91.040352	15.47298
91.054161	2313.078857
92.026352	159.423889
93.033676	1267.715942
93.070152	556.94751
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103.054642	414.642029
104.049278	9555.581055
104.055679	203.996719
105.033417	532.705505
105.045448	373.810638
105.069557	874.015442
106.04084	1234.227173
106.06765	109.979073
106.079498	25.871578
111.043419	147.645081
115.054581	289.620789
116.051666	109.447227
116.062263	570.105286
119.036217	1366.375366
119.050194	629.074463
119.085365	36.167889
121.065384	608.317627
121.10186	91.359238
131.085144	529.223083
132.044388	596.550903
132.05014	38.321522
134.072311	752.061157
141.070023	114.022881
142.076294	57.214012
143.086517	221.42514
145.097977	29.565804
149.095306	157.530533
155.064072	92.092781
158.097031	17.113672
160.076859	941.085266
167.07193	186.91539
168.080246	505.635071
180.081009	1023.092346
182.095596	486.391479
196.076187	9370.418945
209.083771	945.630737
211.099091	1391.037598
214.08696	32248.423828
214.10437	232.141235
214.360519	11.075874
214.918549	33.890694
215.049072	47.452225
216.138535	346.455597
217.346039	29.531658
222.092804	502.727966
225.114746	1899.075928
231.162994	66.567543
236.105469	638.032593
236.142441	198.586319
238.123627	2461.430176
250.161041	56.133747
252.138397	13818.907227
252.15625	98.032845
266.154022	463.170166
269.956238	24.61112
270.127014	79.797478
270.149109	48377.847656
270.161438	40.14151
270.635773	101.285736
271.613312	10.552443
294.185364	6187.115723
294.196716	16.510988
294.613495	19.129707
295.199524	122.594345
308.195282	14.496609
308.202179	590.585144
309.20166	159.584808
326.21167	8395.919922
326.23291	217.959595
327.205078	159.976318
327.279449	35.401382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219324
PEPMASS=260.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Celgosivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1CN2CCC(O)C2C(O)C1O
INCHI=InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3
INCHIAUX=HTJGLYIJVSDQAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219324
SCANS=7841
37.007343	120.253471
39.022778	227.886017
41.038673	396.027588
42.034397	94.366112
43.054478	433.646423
44.049618	277.678925
53.037903	122.936096
55.018578	65.968513
56.049568	547.734558
57.032974	354.281006
58.065678	158.321564
60.048519	83.846466
67.041229	94.672417
67.053459	218.061569
68.04982	563.218994
69.033386	312.973206
70.064964	1502.506104
71.049759	242.732147
72.044571	1767.857178
80.049118	1175.805786
81.033867	53.500732
81.069099	112.215584
82.064728	620.539734
84.044029	212.436935
86.060081	559.312988
91.055435	161.728928
93.059143	143.908325
98.060242	983.83551
100.074936	420.403015
106.065636	151.575867
108.080368	804.362671
110.05925	324.045563
112.075165	792.964722
116.070183	1235.334595
118.066231	129.254395
124.075256	242.371719
136.075974	993.017822
154.086624	1009.833496
172.097687	1641.572388
242.13765	419.163818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219325
PEPMASS=399.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FURSULTIAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
INCHIAUX=JTLXCMOFVBXEKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219325
SCANS=7842
39.023308	83.807076
42.034546	604.020996
43.018097	398.290955
54.034557	494.526489
59.060658	254.658966
69.045341	731.326416
70.06543	191.629623
80.049461	343.914734
81.044762	6402.305176
81.056145	32.046104
81.973724	47.298744
82.041504	185.535843
83.059586	91.372505
85.010155	70.423157
85.065254	330.685974
86.98922	318.103271
93.045692	215.971146
96.055374	722.459656
97.076393	72.045029
98.042847	59.027393
100.074097	81.295067
102.03688	417.100525
107.059341	220.215332
110.071358	10542.259766
110.083832	161.18222
113.029228	204.037277
115.020584	3241.545654
115.027893	73.709892
117.037239	95.018074
122.071198	22035.023438
122.082481	123.400589
122.985535	35.375984
123.06839	291.48053
123.090805	206.799835
123.317657	16.712418
124.095856	74.641991
124.459984	16.550322
126.03849	87.518776
132.046097	136.386383
133.076859	150.904053
135.068222	191.88446
135.090103	104.821487
136.086792	304.323364
137.082062	2408.73584
138.067093	230.399887
138.116058	25.232571
139.097641	1885.408203
142.033295	99.629822
144.047867	1942.026245
145.077011	152.196655
146.043427	78.53437
146.993042	283.982788
148.086334	603.600769
149.082901	742.541931
149.094391	125.91185
150.068649	355.121918
150.43782	17.604864
154.04335	924.168884
160.086578	446.993866
162.090897	118.450859
162.102127	164.725967
165.076492	77.156105
166.086472	89.243729
167.09259	1569.768555
169.060165	48.307934
170.0578	71.394798
173.049728	289.626495
174.101929	459.287201
177.114655	381.58136
190.125046	85.105225
191.129715	974.733032
192.11525	79.841324
193.120773	56.755978
195.056213	86.729408
204.113037	241.157593
205.108078	202.265808
205.115768	248.669785
206.119354	119.50309
206.129776	253.118607
207.060425	42.360378
219.12558	612.687866
221.139755	927.408936
223.099731	89.241882
233.074478	101.251236
233.136673	105.875092
235.101501	109.20359
236.084656	227.401596
236.118423	89.89257
240.117081	3657.770752
247.784073	53.157463
249.134796	477.567322
252.097275	94.35527
253.111557	2836.455322
281.106476	1486.036987
314.086975	198.48851
399.15271	4274.630371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219326
PEPMASS=296.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219326
SCANS=7843
39.023712	224.405777
41.038906	517.285889
41.04266	79.139412
43.018593	77.838211
43.054607	585.025024
44.049068	33.924023
45.033573	103.441238
55.017799	614.143555
56.037228	28.394121
56.049561	8255.666016
56.05513	61.796486
56.334774	17.615414
57.034088	566.393799
58.065514	1283.548828
59.01305	211.152451
65.038498	301.255219
67.054276	117.9338
72.044739	44.791714
72.080727	2711.020508
72.089005	137.303604
74.060143	4336.20752
74.070274	94.29882
75.066658	92.328201
77.038887	932.41095
79.054214	570.389709
84.080635	510.282928
86.097023	96.322006
91.054131	5729.539551
91.689896	13.852011
98.096428	2025.802246
99.002609	22.625605
100.111725	407.465454
103.054024	2225.562256
103.061279	43.57233
105.069862	4302.498047
107.048935	2375.754395
107.085602	43.418163
115.054359	1344.927368
116.062592	160.920532
116.106743	2058.260742
116.117386	70.298553
117.069733	1842.317749
118.044449	57.205524
119.049088	5174.509766
119.060051	28.386957
119.08609	73.573097
120.05526	508.68692
121.064735	797.344971
127.054398	244.718384
129.07106	101.236153
131.048904	290.143097
131.084503	108.90287
133.064468	6480.512207
133.076706	27.456978
133.104767	14.286939
134.058914	178.50946
135.079453	75.661957
137.058228	143.554153
144.058319	98.347542
145.013062	30.118324
145.064835	13140.021484
146.273712	18.954235
147.079666	323.95752
148.052139	193.853073
151.075134	482.723999
155.060486	30.557787
159.080902	677.908142
161.058838	470.505493
162.090469	836.700623
162.09584	162.687775
163.075043	1502.20166
177.090668	112.693001
180.101578	152.003754
187.075226	526.56543
187.109314	124.195732
191.082535	282.166687
193.086136	1046.438843
204.138458	377.867523
205.083038	67.938759
207.100037	65.057541
208.102417	70.294876
219.101471	4072.759033
219.153717	33.709454
236.124115	25.360409
254.139328	738.135803
279.179932	62.58276
296.185364	2797.310303
296.198425	29.906099
297.185608	38.763508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219327
PEPMASS=298.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=skf-86002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1
INCHI=InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
INCHIAUX=YOELZIQOLWZLQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219327
SCANS=7844
58.995529	441.149292
63.544365	40.855072
64.031151	67.938148
65.038116	114.151085
67.04174	81.143593
70.994347	52.883961
75.025223	76.379631
78.033325	179.814117
79.041512	371.48645
86.005646	112.526131
90.033379	54.896049
90.044624	68.437828
91.041008	144.806183
91.054497	248.990952
92.048981	144.868073
95.030708	71.978966
101.038864	166.950333
104.050209	116.372307
105.044464	10481.943359
105.05101	30.192865
105.057312	81.844498
105.064575	33.963104
105.839264	15.091604
106.042557	79.513878
106.06414	61.251587
107.029251	117.651619
108.037422	94.251221
109.044357	212.357437
115.053825	650.262573
116.03759	81.489563
116.048965	234.831802
117.044357	108.851059
117.056252	490.50882
118.051361	239.387665
119.071259	49.243683
121.044868	1629.226562
122.005615	147.414398
122.039078	320.836578
123.013565	270.652344
129.044525	177.012558
131.060837	475.483978
133.044586	928.480957
134.039185	34.201096
134.051666	42.362232
135.060211	365.11618
139.002441	57.315178
142.052078	44.738369
143.060455	178.946625
147.042618	34.803551
148.055801	97.250374
149.016541	706.354797
151.000809	61.58392
158.051331	77.25621
159.059814	84.53833
160.054672	118.838554
162.071671	111.104042
166.01123	64.835167
166.065186	106.208359
172.056854	38.043381
177.049576	168.211411
184.054077	72.476524
185.062698	453.570404
186.056015	43.623661
191.018127	34.265739
192.066299	129.220764
193.077545	150.864822
197.065048	190.143433
211.065826	671.897827
211.076721	22.353022
212.074356	6200.856934
212.087936	130.383072
212.095123	62.702904
214.088654	112.162277
224.073792	132.782028
225.081863	186.536591
236.064743	92.008598
237.069427	137.489288
237.081085	130.929947
238.074951	368.268463
239.088791	88.553177
239.097931	420.522461
240.093597	525.759949
240.102951	194.301834
240.110214	21.952669
243.040512	83.734459
248.074997	25.351189
252.092743	1860.081543
252.108322	11.534491
255.038391	121.265182
256.042755	22.731762
264.092255	890.971741
265.102478	250.046768
270.049438	2995.615234
270.065948	91.231361
271.070221	176.662155
272.045197	45.69524
282.05011	53.532291
283.05835	124.201561
296.060577	21.741741
298.080658	26276.705078
298.102386	120.610649
299.068665	79.374184
299.337799	16.786108
299.350647	31.411547
299.528046	19.558037
299.60318	16.337597
300.07663	795.346313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219328
PEPMASS=304.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21)
INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219328
SCANS=7845
41.03931	83.232292
42.034237	706.716736
44.049774	11639.118164
44.056625	165.16655
44.887218	28.379673
56.012985	288.952759
56.049965	669.163086
58.065319	184.273453
70.065422	2085.047119
70.07666	103.660133
72.080116	774.905945
84.043915	280.29422
85.075058	362.624146
91.053345	79.835526
98.096405	1170.509277
107.050262	59.685863
113.007469	19.634518
113.070877	53405.253906
113.082718	535.66272
113.377342	81.110497
113.837509	36.507778
114.681931	20.5814
127.087173	141.147552
141.102371	46516.746094
141.11618	412.147522
141.444031	48.775944
141.917633	20.178471
141.994598	19.476889
142.057693	13.936477
142.098648	190.866669
287.173248	46.466122
304.204102	513.165039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219330
PEPMASS=277.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dup-721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H16N2O4/c1-9(17)11-3-5-12(6-4-11)16-8-13(20-14(16)19)7-15-10(2)18/h3-6,13H,7-8H2,1-2H3,(H,15,18)
INCHIAUX=POXUJOYUVLWPQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219330
SCANS=7847
43.018078	361.073608
44.049812	79.465057
56.049637	1639.217407
77.039612	107.744781
79.055244	95.311401
91.053345	76.590164
94.064209	33.334881
105.056984	187.594925
105.069977	66.530937
106.065468	839.667725
115.055107	48.376915
117.05677	236.688477
119.048027	51.333965
120.081985	71.689102
130.064133	442.62796
132.081161	439.022675
138.055984	39.34338
148.075607	629.4776
162.091125	186.617767
174.091034	331.405579
193.097366	146.296997
235.106735	249.330597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219331
PEPMASS=302.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219331
SCANS=7848
23.180534	55.198338
26.147219	71.822243
26.479994	25.885992
39.023289	324.909058
41.038715	540.344299
41.045906	32.425636
42.034481	208.653488
44.050434	78.069679
46.027912	81.914558
50.015533	161.710938
51.022903	838.838318
55.01828	374.040985
55.054249	61.321884
56.049236	86.595436
57.033524	102.375145
57.370258	29.987492
58.065395	974.794434
60.044411	60.455063
65.038559	934.573608
67.054092	66.890793
68.050003	204.62236
70.028542	48.520981
70.064423	393.7995
72.080818	92.256844
77.038589	14660.318359
77.046341	122.891586
77.049583	81.218834
77.756569	16.920841
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79.054382	6650.39502
79.774483	11.119578
80.050224	43.801285
80.856972	12.241605
80.871254	12.980814
91.054192	8240.457031
91.063515	72.080307
91.070702	54.077599
92.061195	137.298798
93.034744	189.211929
93.07019	512.22406
95.049026	3755.745117
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102.045212	54.950542
103.054298	4761.901367
103.065819	94.931847
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105.033737	121.329697
105.044701	464.046082
105.055489	71.045555
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107.037987	150.789215
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107.059113	139.554504
107.085526	311.887024
115.054268	1568.458618
116.063614	110.031097
117.057564	1265.260132
117.069794	578.470703
118.065102	1922.395996
119.085472	54.777668
120.056923	118.586624
120.080811	6847.547852
121.089722	52.843498
127.054153	425.281342
128.062454	2406.64209
128.073318	14.58932
130.064865	2275.904053
130.07486	156.878296
131.085205	321.586365
132.080582	1551.321655
132.090515	56.028954
132.098755	43.201572
133.064301	1413.5802
135.080444	5796.413086
141.070145	138.472122
143.072784	284.788757
143.085602	1476.571655
144.080032	375.269958
145.101135	83.295769
146.096634	1281.708618
148.075455	56.492249
149.082977	131.194809
150.091324	606.884033
157.058975	14.123578
157.088547	71.251984
158.095337	428.806213
160.112137	3711.697998
160.125809	34.015644
162.129028	171.009064
164.106979	536.570801
172.1129	202.996902
176.109924	51.514233
190.12291	449.654694
253.147995	94.960426
254.154068	4244.626953
254.166458	77.5242
255.16629	105.980698
255.942139	14.762822
266.154053	798.381348
284.164795	1010.567444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219332
PEPMASS=261.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENZNIDAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
INCHI=InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
INCHIAUX=CULUWZNBISUWAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219332
SCANS=7849
39.023193	30.647703
51.024136	98.507828
54.034019	673.841431
65.038719	1803.706787
68.036919	209.819839
69.045181	585.907593
77.03878	2085.457275
77.04985	96.882866
79.054466	951.654968
81.044617	328.97464
91.01432	66.939568
91.02298	19.188402
91.054413	28916.349609
91.065163	202.028259
91.119736	52.082954
91.329308	11.01659
91.395004	10.098645
91.471771	16.456825
91.661842	25.734016
91.929276	36.822487
95.048904	95.367744
96.018501	99.529144
97.039032	125.468971
98.048706	120.307655
104.062988	119.49633
106.065483	149.418533
107.049164	1710.403442
107.055672	48.913277
118.065224	1989.236328
120.08139	111.116005
146.0616	141.539948
147.070282	57.191837
148.07695	275.046631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219333
PEPMASS=279.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nosantine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O
INCHI=InChI=1S/C14H22N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8-11,19H,3-7H2,1-2H3,(H,15,16,20)
INCHIAUX=RSMDQPNZAPMDJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219333
SCANS=7850
38.016071	100.919044
41.039116	437.152924
45.033966	579.976196
55.029388	679.333679
55.054451	1462.744995
57.07011	193.652328
67.029457	352.291901
69.070747	489.789886
82.039764	1409.219116
83.023422	126.541885
83.085365	66.955612
94.039932	3124.276367
94.048981	109.216339
110.035004	7582.600098
110.047966	108.092529
110.804108	19.425123
111.032639	208.911682
119.035118	5405.038574
120.019028	690.312378
137.01651	22.385696
137.045792	38368.109375
137.059601	336.048004
137.913788	42.321846
138.040863	380.97464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219334
PEPMASS=274.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavacamten [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1
INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)
INCHIAUX=RLCLASQCAPXVLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219334
SCANS=7851
42.034061	325.440826
43.02914	179.037094
44.013607	62.710941
51.023132	141.518051
61.040138	466.864166
67.028549	85.894379
68.01313	7482.714844
68.020576	190.344009
69.009247	106.926102
69.022934	34.645916
77.038498	5481.991211
77.048271	75.127251
77.84716	12.445908
79.054268	7311.881836
79.063103	133.996811
79.066513	71.264595
79.660278	10.804862
85.039749	13095.032227
85.050072	99.514153
85.468979	10.480554
85.784531	15.359016
86.03653	160.968384
94.02816	32.329636
95.048996	288.786011
102.045715	62.503609
103.054428	5458.322754
103.065811	54.780663
104.993309	24.176731
105.045074	236.627716
105.060921	37.671535
105.069832	42772.585938
105.076546	45.142479
105.082367	383.353638
105.366409	11.789233
105.450256	21.657122
105.486343	10.677089
105.616646	11.332328
105.635216	28.160379
105.735504	22.501358
105.82724	23.778908
105.896263	28.038389
106.01358	13.099693
106.036118	12.837329
106.127014	16.532799
106.193802	16.932343
106.447952	10.631009
110.034264	75.771545
111.018677	671.847107
111.026253	56.684914
128.04541	14546.083984
128.056351	132.336075
128.067291	25.09343
129.042236	77.582787
170.091141	90.475616
172.076141	48.688393
232.108658	924.24884
233.103348	17.918072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219335
PEPMASS=324.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piperidolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219335
SCANS=7852
55.054047	352.149414
56.049728	1838.258545
57.070774	135.333832
58.065308	686.964844
67.054199	314.553101
82.065704	495.119324
84.080872	10624.674805
84.091705	141.3694
110.096069	411.135651
112.112274	11692.592773
112.124329	96.234482
112.129883	35.082027
128.105591	74.153961
130.123367	607.997925
141.069412	170.317398
152.062057	4147.175293
165.070007	2871.029297
167.085541	16223.364258
167.098282	232.979065
167.720093	17.98127
324.195465	584.862488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219336
PEPMASS=547.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)
INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219336
SCANS=7853
39.023098	39.756969
41.039085	45.454105
42.033379	30.135418
44.04977	502.151672
45.060329	28.22802
46.049854	17.875916
46.065338	36.213905
56.049717	62.689964
58.065269	4640.885742
58.069763	71.012642
58.074471	28.73534
58.426182	19.890478
59.060909	84.680771
65.039543	23.961054
66.042488	21.036583
68.049576	49.591549
70.064789	180.337173
72.080559	268.024811
73.076157	179.804092
75.091743	6295.003906
75.098808	85.761505
76.088821	70.018486
82.065155	1959.925537
83.061523	30.256069
83.067726	20.546045
83.078316	26.988094
84.08197	28.99802
85.075836	678.540466
85.082504	42.466103
85.089157	27.210882
87.090996	143.320999
87.095108	55.373558
91.054192	4617.962402
91.064362	113.410202
96.080826	205.438675
110.059875	26.742218
113.071091	3924.642578
113.079872	69.386337
113.085983	43.927284
114.068405	59.625473
115.054298	119.41243
117.056816	46.89064
117.070518	52.650593
118.065361	113.800613
125.070656	21.492273
126.054611	50.941425
129.069839	337.880066
130.065353	433.042114
132.080551	527.023132
132.086273	33.816673
139.085861	48.267635
141.101898	32.745064
142.064102	40.723156
143.086594	25.998398
144.080933	22.184935
146.097305	105.992508
153.102295	74.439842
157.101013	152.413849
158.083771	443.704651
159.0914	1502.356323
160.09137	28.422646
160.112518	148.547028
169.073151	20.891209
170.059158	243.681198
170.094879	22.184416
170.126205	40.750038
172.111755	58.085133
173.096695	24.521341
173.114746	34.30455
174.115631	29.475893
174.127686	14135.227539
174.138031	29.701778
174.141922	91.860641
174.147919	56.111546
175.141449	40.795654
182.095566	17.432875
184.115875	16.471113
186.089294	16.976185
187.086365	59.121639
188.090912	28.593414
188.108383	31.267466
199.122482	80.511124
199.131119	20.396828
200.107574	16.548843
200.124542	23.502701
202.122482	3398.350586
202.134674	53.236866
203.132523	27.704712
203.146729	22.898378
203.155106	74.685921
204.1586	41.248409
227.121078	19.80162
231.146347	48.009747
231.154999	18.429579
244.143738	878.97168
244.151794	28.979197
245.14241	36.47298
245.163208	28.057106
247.175186	29.638233
247.182602	64.995567
248.181732	27.680941
262.190704	37.024769
263.19455	25.660961
272.140259	137.644562
276.17749	33.247448
276.206818	19896.746094
276.223175	59.447308
277.224487	70.030136
277.233734	22.149372
278.207153	107.525528
286.187256	20.276447
317.200562	16.960026
331.211121	62.171822
371.177521	19.759247
445.260986	48.398094
458.267548	30.29587
462.287231	202.479828
463.283051	22.316744
547.341064	330.548126
548.346008	47.950676
548.373474	19.20204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219337
PEPMASS=569.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)
INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219337
SCANS=7854
66.03273	13.107794
80.047638	28.39035
135.065475	30.720251
224.104752	21.511164
237.057266	11.959867
237.06282	158.255814
250.108154	27.531841
266.127167	48.887768
298.188721	216.641296
367.176697	33.743763
367.183411	14.401977
405.192871	23.834351
434.214325	165.72467
434.224884	30.270525
467.240967	256.083893
468.232239	33.809822
494.253632	24.846638
494.262665	20.527727
524.247253	22.782124
524.265198	74.562286
569.32135	2860.82373
569.348328	32.088562
569.379028	22.364729
571.318115	24.279072
571.323425	17.813679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219338
PEPMASS=289.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difenpiramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
INCHI=InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
INCHIAUX=PWHROYKAGRUWDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219338
SCANS=7855
78.033981	726.878296
95.060326	1470.865723
152.061523	183.742523
166.074478	38.364292
167.084824	827.271545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219339
PEPMASS=316.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1
INCHI=InChI=1S/C18H18ClNO2/c1-13(2)10-11-22-17-12-15(8-9-16(17)19)20-18(21)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21)
INCHIAUX=HAHLHNVHJIYOMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219339
SCANS=7856
41.038849	360.364563
51.022526	90.717308
69.070229	330.406158
77.038536	3098.832764
91.053337	45.205566
95.047897	29.617874
105.026253	61.090889
105.033234	7622.837402
105.044876	100.48941
142.00563	83.770775
170.000519	200.236649
181.999893	139.957336
248.047226	2120.394531
250.042679	143.780579
260.047974	79.341919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219340
PEPMASS=338.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160574 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1
INCHI=InChI=1S/C18H18ClNO2/c1-13(2)10-11-22-17-12-15(8-9-16(17)19)20-18(21)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21)
INCHIAUX=HAHLHNVHJIYOMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219340
SCANS=7857
70.197296	11.0
279.119995	88.0
301.443726	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219341
PEPMASS=399.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FURSULTIAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
INCHIAUX=JTLXCMOFVBXEKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219341
SCANS=7858
42.033512	838.57019
46.028389	62.47134
54.033539	364.459869
55.053864	111.209167
58.994637	152.422623
59.060219	261.226349
66.033615	106.44413
69.044212	729.984253
70.06456	348.027374
80.049171	708.525818
81.044312	7770.06543
82.039154	110.232094
82.060585	144.719193
85.064316	194.803726
86.988808	419.985321
87.026146	252.217773
89.197105	68.603157
93.044273	208.752151
95.059967	158.787964
96.055672	299.088806
97.076324	100.320915
99.02433	49.988537
102.035545	247.828079
105.044418	83.593124
107.060539	329.362488
110.052628	64.171921
110.070877	11290.949219
110.082016	303.876801
114.036758	400.42981
115.020851	4301.568848
117.036377	140.998566
119.059464	208.441269
122.045929	122.975647
122.070839	24674.816406
122.084511	129.930008
122.093788	99.283669
122.929962	65.91404
123.012833	27.987106
123.051888	54.111748
123.06646	198.815186
123.939552	27.45702
124.641983	32.048714
125.089973	216.614624
128.072998	92.308022
133.075836	243.961319
134.069626	116.40831
136.074615	107.419769
136.086899	239.393982
137.08197	2073.053467
138.064575	500.169067
139.097534	2120.324219
139.901428	11.259313
144.047592	2265.942139
146.043152	112.987106
146.992065	210.809464
147.077515	36.765045
148.086731	599.674805
149.081619	1227.214966
150.06517	292.365326
150.102982	237.452728
154.042542	837.798035
160.086609	377.537262
162.092041	139.210602
162.101715	168.269348
163.087906	83.938393
167.092133	1841.426636
173.050964	125.257881
174.102295	408.144714
177.113266	702.507141
180.112427	91.481377
191.092285	62.740688
191.129333	551.906372
192.114075	88.246422
195.05954	147.0401
203.129959	239.908112
204.114151	342.042969
205.10733	184.861038
206.074036	270.300842
206.126862	239.014328
219.122955	934.672852
221.138977	1328.383911
223.10231	317.753601
233.141479	97.46991
235.102844	80.160461
235.118195	170.482803
236.086807	227.719193
240.116318	4924.312988
249.075958	60.479946
249.137497	248.47287
251.094177	259.733337
253.11174	2668.905273
272.088196	84.46991
281.105835	2112.339355
282.114288	103.616051
283.099487	75.246422
314.088135	400.275146
399.152649	4081.121826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219342
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
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INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219342
SCANS=7859
28.284597	88.046623
41.03833	375.135651
42.034065	563.602844
43.978134	20.595318
44.049397	13656.382812
44.056839	107.771416
44.481712	13.841171
45.055439	96.454941
56.012863	567.461853
56.017006	83.461311
56.04924	421.980255
58.064663	212.753098
68.04924	130.499512
70.064774	2387.323242
72.080582	543.870239
84.043213	269.285217
85.076248	445.614441
91.053902	288.365875
98.096031	857.859314
101.071396	62.026127
113.053505	111.242531
113.070427	62344.101562
113.077156	50.99519
113.083603	603.788269
113.623146	25.09782
113.705635	22.567564
113.823692	19.496471
114.004875	12.150367
114.058044	24.763536
114.066704	266.483154
114.395889	10.371059
141.07637	71.463654
141.101807	52957.011719
141.116882	529.44165
141.21553	18.473644
142.011459	24.598656
142.098007	347.501892
142.662567	37.250843
304.201782	364.305817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219343
PEPMASS=296.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219343
SCANS=7860
39.02272	455.054718
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43.054047	1257.073364
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55.017296	1110.843506
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56.04916	12358.228516
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58.06506	1603.215454
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72.080444	4198.821289
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77.03791	1202.436157
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80.060501	68.653015
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91.053673	8143.023926
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92.06955	19.003548
93.03064	99.212051
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100.111755	757.509338
103.053955	3414.204346
103.066353	35.604614
105.04496	80.02433
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107.048744	4161.746582
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115.063606	80.267166
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119.009056	89.993767
119.049026	9111.831055
119.059906	310.747864
119.084457	65.036736
121.064972	2280.186523
121.072411	128.02153
123.07914	75.465729
127.053673	121.244453
129.068771	113.868523
131.048157	206.425278
131.084717	272.292389
133.064377	10047.542969
133.076355	190.176971
134.055542	27.714628
135.079285	197.167969
137.059753	372.503296
141.068939	209.637924
144.055954	332.279266
144.081146	140.879807
145.064468	21625.365234
146.33876	34.734463
147.079956	285.815125
148.050598	309.103516
149.097076	93.131989
151.076035	597.396606
159.080246	815.56427
161.05957	804.876587
161.097198	105.284149
162.091721	1655.834595
163.074554	2719.413086
164.189407	13.307183
175.075043	51.986649
177.089996	357.422058
180.103973	237.417862
187.075409	583.037781
187.111725	150.335281
191.081161	411.054535
193.08638	2002.028931
204.138916	802.624268
207.100922	157.0
219.101471	7625.984863
254.139175	1307.580688
261.149261	79.439606
278.175293	292.69455
296.185425	4532.468262
296.210175	29.826017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219344
PEPMASS=298.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=skf-86002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1
INCHI=InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
INCHIAUX=YOELZIQOLWZLQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219344
SCANS=7861
56.050205	58.01009
58.994976	755.808289
61.010315	32.546989
63.021744	85.660423
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70.994568	84.548584
77.039795	30.725843
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91.041351	233.50798
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100.954445	34.270512
101.038559	214.927673
104.048904	128.557465
105.044312	8382.638672
105.052208	67.993492
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106.020531	23.70536
107.028244	87.006042
108.035309	173.52449
109.044144	351.450226
115.05407	681.745789
116.049294	131.656845
117.044891	66.307655
117.057381	454.392944
117.068222	36.691654
118.05265	252.538467
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121.031609	49.677773
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122.040001	347.551392
123.013687	347.117065
123.019798	57.505245
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133.04483	680.057068
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186.071228	186.971054
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197.057541	26.349161
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212.088333	73.59449
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213.333374	19.544521
222.072327	42.942215
223.064835	35.453533
225.081253	78.59761
226.083344	36.052849
236.062286	65.515076
236.072021	41.767624
237.070404	265.793488
238.078003	282.586853
239.089951	100.481056
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240.093369	383.652222
240.102036	115.283409
243.039459	70.333023
252.093811	1702.753906
252.127029	19.294775
255.038864	228.828583
257.053192	47.113789
262.077179	30.775412
264.093536	1167.513184
265.108612	58.208797
270.04126	142.769012
270.049438	3115.329102
270.069763	68.328239
271.069366	174.154709
272.046082	99.05468
282.050446	33.091515
283.061859	21.574652
296.050171	54.001282
297.994965	18.807142
298.007141	31.458355
298.08136	30488.683594
298.102386	259.329712
299.285553	19.931089
299.411407	26.506685
300.077911	691.918152
300.438507	17.496056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219345
PEPMASS=316.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1
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INCHIAUX=HAHLHNVHJIYOMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219345
SCANS=7862
51.022785	186.53598
69.070068	376.327942
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105.032974	6957.430664
105.044525	87.60202
248.047348	2188.795654
250.042526	101.610023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219346
PEPMASS=277.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dup-721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H16N2O4/c1-9(17)11-3-5-12(6-4-11)16-8-13(20-14(16)19)7-15-10(2)18/h3-6,13H,7-8H2,1-2H3,(H,15,18)
INCHIAUX=POXUJOYUVLWPQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219346
SCANS=7863
43.017818	392.82312
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148.075897	731.35907
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162.094086	248.658951
174.091843	492.504791
193.097	119.424637
212.075836	110.255684
235.107254	314.043182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219347
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219347
SCANS=7864
34.203522	11.0
238.006409	11.0
867.783142	11.0
1007.281982	11.0
1178.491821	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219348
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
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INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219348
SCANS=7865
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133.064606	2011.362915
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150.092468	363.799591
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157.083969	59.537762
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158.095901	665.566223
160.075653	92.704048
160.111938	3884.996582
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162.127991	626.845886
164.106232	656.119873
172.111221	473.180115
190.122772	432.013733
253.144638	82.31353
254.154053	4054.083984
266.154724	593.349426
284.165588	851.433105
302.17627	60.742477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219349
PEPMASS=279.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nosantine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O
INCHI=InChI=1S/C14H22N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8-11,19H,3-7H2,1-2H3,(H,15,16,20)
INCHIAUX=RSMDQPNZAPMDJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219349
SCANS=7866
39.021492	400.341339
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137.65921	15.65472
137.680573	39.349487
137.891998	16.017441
138.029266	42.381618
138.042175	508.703705
138.473877	15.684368
138.973694	18.681816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219350
PEPMASS=274.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavacamten [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1
INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)
INCHIAUX=RLCLASQCAPXVLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219350
SCANS=7867
42.033764	284.820404
43.017956	97.496506
43.028606	234.496368
44.012978	51.81712
51.022812	298.525482
61.039307	631.463806
67.029427	98.107224
68.002609	10.982584
68.012627	6152.920898
69.007462	60.05331
77.038292	4653.151855
77.046036	139.458054
79.053818	6260.324219
79.064346	74.656349
85.039124	11870.294922
85.048958	109.385727
86.036438	71.237122
95.048523	159.946274
100.051338	26.416391
103.053741	5291.083984
103.062698	142.108551
104.816795	40.712292
105.019485	62.358833
105.042931	67.73513
105.069389	40343.558594
105.081245	325.050354
105.368111	19.570621
105.747765	13.687751
105.790771	19.797403
106.016617	16.613459
106.056137	12.954436
106.315422	12.224888
106.951515	19.032404
107.118011	27.755486
111.018295	644.604614
128.036423	83.191132
128.04509	13788.993164
128.669128	22.966995
129.042252	150.075195
154.059906	21.537868
232.107407	829.358154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219351
PEPMASS=324.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piperidolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219351
SCANS=7868
23.879061	148.0
29.871313	96.0
32.233074	93.0
44.961014	11.0
53.787678	94.0
55.05405	339.0
55.057545	112.0
56.04908	923.0
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69.057053	104.0
82.062584	84.0
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84.080017	6242.418945
84.776558	13.0
85.560715	25.0
85.708961	43.0
110.095474	92.0
110.636673	11.0
111.767876	116.0
112.111809	7539.899902
112.126816	105.0
112.193352	35.0
113.108528	130.0
113.46627	13.0
114.092834	67.0
126.279526	11.0
130.122131	404.0
137.223633	11.0
141.067856	110.0
151.052841	325.0
151.725052	83.0
152.060699	1562.0
152.073486	106.0
152.994873	21.0
165.069962	1202.157837
166.973038	22.0
167.08551	6720.80957
167.174026	11.0
167.601257	25.0
167.661758	11.0
167.891647	34.0
168.209259	12.0
169.174149	40.0
172.63179	11.0
217.392914	12.0
282.435059	11.0
286.610229	11.0
324.190674	170.660721
422.977997	11.0
487.089874	12.0
498.343384	11.0
532.541504	11.0
622.108215	11.0
661.818054	11.0
837.752258	11.0
1073.125	11.0
1213.513794	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219352
PEPMASS=547.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)
INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219352
SCANS=7869
39.022671	35.983196
41.038273	45.967022
42.034096	58.325191
43.041882	23.207596
44.049286	942.342468
46.064804	29.127327
56.049637	43.280121
58.064758	5290.142578
58.071732	46.400955
59.060982	109.095718
59.076069	26.841356
68.04821	19.069679
70.065125	267.165558
72.080383	340.904297
73.075554	264.398712
75.019791	37.590694
75.091347	9205.737305
75.101967	32.890804
75.72879	17.763096
76.088371	97.139694
82.064987	2203.636475
82.075195	63.566418
83.072594	795.13623
83.079819	21.279423
85.075699	842.671387
87.091782	251.405029
91.05381	5335.78418
91.062515	67.054726
91.07254	28.08079
96.080109	283.26474
99.092674	46.812344
110.060486	28.491127
113.070686	4739.357422
113.079422	121.715073
113.084213	22.296173
114.070129	72.845695
115.05368	29.85223
116.058617	21.236586
117.069649	21.156599
118.064171	164.066605
122.059486	18.048243
125.070259	23.014814
126.056648	30.125999
127.086494	106.093643
129.069534	300.477844
129.080826	23.106829
130.065277	483.116882
132.080383	838.570374
132.086487	38.665894
139.084885	54.877048
140.097076	31.903336
141.103867	59.091499
142.062744	16.833462
144.080872	15.788268
145.101181	27.248329
146.095566	21.184212
146.100479	35.438862
153.102264	101.85762
154.105698	15.134002
154.110733	33.630054
157.101486	83.193687
158.083511	654.018616
158.100662	33.256432
159.091553	1538.81604
159.103683	73.25071
160.100235	16.004684
160.112747	284.99704
169.075394	54.000408
169.133301	15.962377
170.058884	198.601379
170.128372	65.766167
171.079041	64.001579
171.095154	15.74822
172.112839	52.000977
174.081757	18.525021
174.127655	18248.193359
174.139893	107.433098
174.14476	118.074043
174.754852	16.74209
175.141296	95.856171
184.112823	26.296707
186.122833	25.9527
187.085175	58.708012
188.090332	35.726967
188.108109	34.647762
199.123154	166.34581
200.108154	34.95459
202.122955	4691.422363
203.134415	16.172846
203.153229	22.244104
203.158875	23.849144
227.119644	51.110718
231.150467	132.039001
244.145294	1075.465698
244.153488	45.611198
245.140411	47.811085
245.166824	69.21093
247.18045	58.925312
262.1922	107.268257
272.139954	290.22821
273.137573	35.242283
276.155243	24.602375
276.190735	85.806564
276.206848	28539.578125
276.226074	207.710617
277.00293	15.506774
277.201141	22.414936
277.752686	16.755716
278.206848	62.777737
317.198395	17.501802
329.188538	27.508804
331.213165	20.478338
341.200043	15.939767
388.204926	15.242985
432.251526	19.940197
445.258789	39.55719
446.263275	26.248957
448.270233	18.177769
462.285767	193.02005
462.294586	37.581326
463.29425	27.701241
547.333435	53.52681
547.33905	518.570923
547.3526	20.397541
548.335083	38.532562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219353
PEPMASS=569.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)
INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219353
SCANS=7870
123.08078	21.752853
237.064941	32.001007
238.06282	44.728928
298.18985	214.527786
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377.194794	20.915422
434.206573	13.339651
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434.220001	52.085358
467.232117	16.581833
467.241669	137.243835
511.269073	22.886988
524.260925	26.612864
569.185181	24.2575
569.315186	98.092171
569.321411	2244.332764
570.356628	20.873659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219354
PEPMASS=289.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difenpiramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
INCHI=InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
INCHIAUX=PWHROYKAGRUWDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219354
SCANS=7871
50.014057	53.382137
51.022366	214.594849
60.913609	23.632732
78.033417	10097.711914
78.039375	160.806519
78.04438	35.878323
78.646713	14.969195
79.0289	40.31147
94.964027	55.397793
95.059883	29452.150391
95.066719	38.474419
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95.691856	13.677433
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95.777657	15.806538
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115.054451	29.501497
121.03904	38.827698
128.061783	249.090118
141.069366	313.990356
151.053543	168.717987
152.061737	1723.52124
165.069031	1725.734863
166.077316	550.39093
167.085373	14823.835938
167.094223	70.295563
167.103531	80.736397
167.115051	29.78503
168.101318	21.69228
271.123169	271.173767
289.133057	384.203461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219355
PEPMASS=399.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FURSULTIAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
INCHI=InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
INCHIAUX=JTLXCMOFVBXEKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219355
SCANS=7872
38.037121	91.844963
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189.11171	98.262016
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192.059814	73.866539
192.12915	99.172585
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203.129379	212.251297
204.117065	256.320923
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205.117493	304.680115
206.072662	190.393539
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219.1241	1858.224976
221.088074	75.594704
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223.101501	826.492798
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235.11824	280.269897
236.084335	449.348969
240.11618	8347.336914
249.135223	738.934387
251.094849	373.200256
253.111176	5643.283691
281.108093	3769.828613
283.096649	150.886185
314.087799	479.035706
369.143005	165.390137
399.151154	8256.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219356
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21)
INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219356
SCANS=7873
21.053356	28.706726
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24.50502	114.476646
29.996742	27.232956
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68.049095	69.668007
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72.080688	1062.400879
79.053398	93.609566
84.044273	442.035309
85.03933	75.557899
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112.90992	20.288031
112.983101	39.428192
112.988541	51.936153
113.004257	106.417656
113.033524	88.165024
113.050354	90.032478
113.070999	130136.960938
113.083511	2809.465332
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113.23909	19.75246
113.265297	29.394846
113.361702	31.279329
113.379448	366.753571
113.386116	322.83493
113.476372	17.992285
113.597038	22.331057
113.672668	32.316353
113.691597	26.556122
113.698868	28.057503
113.705872	34.145672
113.748955	33.367344
113.782944	19.326841
113.800682	33.6334
113.820686	50.360432
113.873993	22.863695
113.913864	41.904591
113.957176	23.982544
113.974762	32.581074
113.989922	24.243174
114.008141	25.432484
114.058357	19.636293
114.067879	935.809875
114.195221	22.501204
114.309738	32.271664
114.416245	30.850023
115.225746	23.557407
117.069771	95.600739
127.084251	21.922174
132.05748	72.480042
141.039642	78.618713
141.054718	51.300682
141.089661	120.950035
141.102203	107151.90625
141.116745	1569.700684
141.266983	64.116287
141.446945	249.84465
141.454391	231.982697
141.636353	20.841993
141.659637	38.804508
141.716751	25.000105
141.844559	26.768421
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141.904358	21.988724
142.075302	22.846548
142.098053	188.468506
142.191864	29.333506
142.211761	44.295223
142.302307	35.134071
142.522659	59.40575
142.57869	20.19276
143.100739	27.016108
143.168823	29.072876
147.075806	38.686203
176.107742	45.680641
204.141388	60.776039
259.147247	78.008446
287.177338	115.110977
304.201355	973.821228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219357
PEPMASS=296.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219357
SCANS=7874
28.121113	76.634636
38.386627	15.371865
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41.039131	1688.797119
42.035172	93.392021
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55.017647	971.413452
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72.090202	73.580879
74.059914	7956.123535
77.038475	1436.835449
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91.053886	10002.40918
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100.11216	1019.058411
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105.033737	175.959351
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107.061043	158.87233
115.053841	2838.339844
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116.06163	337.475983
116.106987	4902.087402
117.069641	3483.48291
117.082214	100.652519
119.048958	11341.061523
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119.085434	51.473228
120.079514	56.391953
120.351593	28.431145
121.064857	2975.335205
123.078476	280.568665
127.053764	304.260895
129.072021	123.300804
131.04895	388.646179
131.085022	228.235931
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133.075607	147.231003
134.059952	546.242676
135.043213	175.056366
135.079865	231.901459
137.060104	328.039886
141.068054	42.61356
144.057114	417.481293
144.062225	90.619141
144.081711	57.131916
144.093033	67.180557
145.064575	26281.740234
145.075272	347.017578
146.04184	12.860083
146.085663	48.352295
147.079956	320.734467
147.141357	20.176788
148.052094	103.090225
149.060028	109.411125
151.075211	1011.534912
159.080368	713.097839
161.059738	1219.938232
161.094208	117.927124
162.091553	2204.793457
163.075729	2802.31958
175.077164	283.196289
177.090805	116.584343
180.100876	363.707733
187.075607	1036.271118
191.080765	453.704865
193.086746	2859.660156
204.137863	747.090271
205.085602	101.572685
205.12558	80.915749
207.101822	194.991104
219.102234	8226.879883
219.113449	49.297562
254.138535	1943.514648
261.148346	185.810074
278.17511	355.676666
296.186005	6591.669922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219358
PEPMASS=298.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=skf-86002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2c(-c3ccncc3)n3CCSc3n2)cc1
INCHI=InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
INCHIAUX=YOELZIQOLWZLQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219358
SCANS=7875
30.021729	11.0
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78.031731	78.0
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105.04454	9559.87793
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219.088913	112.0
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240.094727	159.0
243.036209	118.0
252.092804	1024.933716
252.928848	50.0
255.859741	54.0
264.09549	243.0
265.103973	73.0
270.049316	1019.870972
271.287231	11.0
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297.071259	63.0
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298.092743	172.0
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298.475159	29.0
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300.074829	337.0
360.955231	11.0
400.625122	11.0
446.89328	11.0
503.848999	11.0
614.383545	11.0
758.313721	11.0
878.65387	11.0
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967.752563	20.0
983.785706	11.0
1022.183899	11.0
1052.24939	11.0
1251.932617	11.0
1287.909424	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219359
PEPMASS=274.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavacamten [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1
INCHI=InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)
INCHIAUX=RLCLASQCAPXVLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219359
SCANS=7876
23.58868	27.389359
37.412441	17.415836
42.03442	111.917267
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44.013302	101.086151
51.02272	180.521469
55.151955	13.389891
61.039688	241.915009
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111.018227	388.534241
128.036636	57.761223
128.045242	10758.083984
128.056763	81.790947
129.042343	87.222092
170.093796	32.803009
232.106247	410.880341
232.116089	69.134422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219360
PEPMASS=316.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccc2)c1
INCHI=InChI=1S/C18H18ClNO2/c1-13(2)10-11-22-17-12-15(8-9-16(17)19)20-18(21)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,20,21)
INCHIAUX=HAHLHNVHJIYOMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219360
SCANS=7877
38.014843	205.0
39.02467	148.0
41.038986	373.0
51.022194	89.0
56.474823	11.0
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105.033478	8811.1875
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130.303589	11.0
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138.012421	83.0
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146.999619	92.0
151.054672	94.0
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167.090866	145.0
183.199615	54.0
216.061005	119.0
221.333328	11.0
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248.046371	2095.000732
248.05925	12.0
248.851456	11.0
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249.329865	49.0
260.044556	91.0
274.057037	101.0
305.717255	11.0
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338.044159	11.0
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670.370544	11.0
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851.473877	11.0
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1049.296509	11.0
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1154.690063	11.0
1170.627686	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219361
PEPMASS=277.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dup-721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2ccc(C(C)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H16N2O4/c1-9(17)11-3-5-12(6-4-11)16-8-13(20-14(16)19)7-15-10(2)18/h3-6,13H,7-8H2,1-2H3,(H,15,18)
INCHIAUX=POXUJOYUVLWPQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219361
SCANS=7878
43.01823	570.493835
44.049313	184.401978
56.049641	2190.608887
56.056572	99.879173
77.038773	125.403015
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105.057693	258.54248
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106.065193	1344.131714
117.056725	410.717529
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120.084816	99.026466
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132.080261	796.380188
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146.060135	69.500984
148.074738	701.113281
162.092102	414.565033
174.091949	761.9375
193.095856	226.883682
235.108353	348.957794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219362
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219362
SCANS=7879
54.599037	10.327526
70.446533	10.327526
1235.161865	10.672474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219363
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219363
SCANS=7880
37.008999	132.715744
39.0238	521.744568
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41.039227	500.16095
42.033981	199.645676
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78.048523	90.489555
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103.053825	6860.959473
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104.049042	720.116699
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253.147339	54.603874
254.153824	5019.89502
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266.154755	849.339722
266.163269	122.516273
284.164307	1104.059937
302.171936	44.429375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219365
PEPMASS=279.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nosantine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C(C)O)n1cnc2c1[nH]cnc2=O
INCHI=InChI=1S/C14H22N4O2/c1-3-4-5-6-7-11(10(2)19)18-9-17-12-13(18)15-8-16-14(12)20/h8-11,19H,3-7H2,1-2H3,(H,15,16,20)
INCHIAUX=RSMDQPNZAPMDJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219365
SCANS=7882
38.406559	20.640087
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45.034389	532.526611
55.029343	1454.453979
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83.085411	91.346504
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94.03952	4735.626953
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110.034653	10003.328125
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119.035034	7244.975586
119.052803	47.401661
120.018974	621.55188
120.031937	78.71582
137.045547	52004.707031
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137.071991	33.624523
137.387726	38.374355
137.833435	20.319454
137.96254	12.995094
138.030869	81.308159
138.158295	19.237356
138.173904	33.509785
138.410736	15.570175
138.734726	21.090841
139.540695	18.219521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219366
PEPMASS=324.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piperidolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
INCHI=InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
INCHIAUX=KTHVBAZBLKXIHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219366
SCANS=7883
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42.066803	14.092682
44.049622	63.937069
55.054371	626.73468
56.049511	2805.308594
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71.073395	65.273117
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84.037239	49.691769
84.080597	12962.390625
84.090004	195.627792
85.078201	69.346039
97.089333	84.757927
110.096146	658.198242
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112.111954	16773.599609
112.123657	79.233315
112.13427	18.185648
112.907974	12.460691
113.204041	21.034864
128.062027	92.857857
128.105865	244.838669
128.730667	10.913285
130.121887	766.248291
141.071365	302.49588
151.055267	251.115646
152.061981	5028.216309
152.074493	19.336409
165.041946	108.824753
165.069672	3562.7146
166.07132	97.960548
166.088837	67.943253
167.053696	41.74696
167.074387	183.946411
167.085175	21265.386719
167.093536	110.980003
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167.683487	29.561632
167.953979	17.795422
168.024048	24.987801
168.309189	11.104374
169.088455	31.257517
173.829483	12.20878
180.062592	44.840199
324.195496	1392.753418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219367
PEPMASS=547.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
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INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219367
SCANS=7884
39.023689	20.2897
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58.065197	3965.544189
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75.103172	39.357536
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76.088943	64.814621
80.05024	21.062796
82.065132	2077.947754
82.07856	32.375622
83.073112	555.869141
83.07933	35.871758
84.080612	21.648932
85.075851	626.455627
87.091988	106.887405
90.823051	17.705423
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91.063622	48.287437
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113.070618	3876.8479
113.080124	43.399899
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139.086929	51.682274
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153.101303	87.206596
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175.13855	59.877678
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203.15509	59.107548
227.117859	35.698517
228.11586	11.570456
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244.14444	916.716003
245.167252	46.826893
246.170517	32.868057
247.179489	68.491013
255.116028	31.927347
272.137665	342.163574
276.160248	16.820036
276.191376	105.86216
276.20697	21591.167969
276.226166	69.624962
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278.49884	18.731445
317.195831	22.544073
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331.21225	54.045307
339.181366	21.352047
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445.26236	20.6355
462.287567	213.522202
463.284393	24.28042
547.334167	54.962597
547.340271	452.76886
548.326355	36.033745
548.337158	55.862534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219368
PEPMASS=569.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anamorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
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INCHIAUX=VQPFSIRUEPQQPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219368
SCANS=7885
108.04213	33.672935
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524.263428	51.477074
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570.354736	12.950403
571.321899	162.783585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219369
PEPMASS=289.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difenpiramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
INCHI=InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
INCHIAUX=PWHROYKAGRUWDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219369
SCANS=7886
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219370
PEPMASS=311.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difenpiramide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
INCHI=InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22)
INCHIAUX=PWHROYKAGRUWDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219370
SCANS=7887
60.661797	10.494591
632.358521	11.505409
1251.954834	10.505409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219371
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydro-beta-erythroidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1
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INCHIAUX=ALSKYCOJJPXPFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219371
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172.111679	656.226624
172.11879	106.731705
174.091965	46.572094
175.111816	26.701681
181.100143	39.636646
183.098587	19.387957
183.118393	31.724146
184.11261	449.339813
185.119141	584.753113
187.112183	51.749012
188.143463	1586.944702
188.153656	29.174648
189.077972	89.442375
189.127792	40.342026
189.152328	61.028217
198.127823	138.218338
200.107544	37.262543
200.143387	3439.029053
200.157379	42.404747
202.086472	92.29705
203.130035	18.384783
215.106262	84.946503
216.12912	42.599133
216.138168	1109.924072
216.148788	42.991589
226.121185	54.838406
229.107834	26.54459
232.169952	2148.769287
233.165482	26.774752
233.178818	48.628777
244.132965	3065.732666
244.142578	23.255619
244.149307	60.73476
276.159424	4222.946289
276.180878	63.896793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219372
PEPMASS=332.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZALOXAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)
INCHIAUX=CDFTVVPIMLXJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219372
SCANS=7889
37.007366	112.002708
42.034187	379.428009
43.01778	31.198822
44.049728	1482.290771
53.038368	177.099213
55.054337	7094.805664
55.060383	127.820023
56.049328	565.543762
67.04287	227.730331
67.054611	321.441711
69.069916	1333.418091
70.031532	160.594208
70.065071	6326.541016
79.0532	83.307907
80.04895	493.648346
81.034317	107.74247
82.064804	608.001038
84.080719	539.864258
87.055176	978.178711
96.080437	1942.361572
98.096313	23279.488281
98.7864	42.30122
98.853775	38.103012
107.048737	877.558655
110.09407	98.629723
112.109558	280.339355
112.116463	96.068848
121.027359	137.934509
122.096466	266.963501
125.071053	5107.209473
125.08651	71.417488
135.04425	3020.751221
136.111969	396.47876
138.128174	416.323242
139.086685	415.777252
153.102234	2465.19043
182.127319	133.700485
224.176025	410.907898
244.134476	517.559875
246.148849	2985.733887
246.164902	23.961248
332.196533	10302.27832
332.23407	82.210411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219373
PEPMASS=347.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MORPHERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1
INCHI=InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3
INCHIAUX=JDEDMCKQPKGSAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219373
SCANS=7890
41.02634	195.473465
41.038357	260.121033
42.034397	2060.04541
45.033733	630.634033
54.034565	288.34906
55.05434	255.085663
56.049385	9101.27832
56.05563	147.121033
67.054619	233.149399
68.049294	620.253296
69.059128	214.010666
69.070213	113.718903
70.065155	9614.15918
70.073639	256.409149
80.048531	214.886276
82.064995	2762.999756
84.080826	5373.547852
84.092743	152.010666
86.095703	1183.270752
91.054092	2139.390137
96.080963	671.779846
100.074562	134.36647
103.054245	1355.12561
105.069832	1499.841797
109.088005	333.028931
112.077057	99.444817
114.013786	25.391462
114.091072	40216.785156
114.104515	446.074768
115.055145	824.148682
115.201515	20.857624
117.069504	2699.44751
117.086067	87.619209
118.079636	332.548462
128.061096	622.075562
129.069946	1183.55542
131.08432	1257.341675
133.101395	110.878967
143.085419	1186.288818
145.10083	1135.668091
157.10141	105.185059
158.098099	153.772263
159.100006	151.15799
160.112091	581.957581
172.110733	807.94458
184.110733	204.110657
186.126282	1152.834351
188.104294	300.558533
188.143585	807.298767
214.122421	98.338112
232.132492	8580.807617
233.1091	22.782927
260.164398	30901.341797
260.18338	151.003662
260.628265	10.597866
347.224731	78.930618
347.236755	440.15329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219374
PEPMASS=450.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iberdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1
INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
INCHIAUX=IXZOHGPZAQLIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219374
SCANS=7891
55.018154	139.45723
56.0504	100.415672
58.065205	186.796555
68.05043	49.982994
78.046219	1096.766235
79.055161	80.96254
84.044044	553.591797
86.059868	1656.367676
88.075546	387.337067
91.054337	765.192871
96.044388	102.154648
103.054131	484.391174
104.062225	28833.384766
104.074127	340.015656
105.024193	65.720604
105.030716	50.26569
105.071014	69.172119
107.049355	99.708069
110.022789	54.453728
115.05397	296.004883
118.064018	119.161964
119.072044	126.603714
120.081223	163.371689
124.03904	118.066093
131.069519	49.280846
132.055069	52.53363
141.071533	279.964874
148.039795	400.956451
150.054977	240.843613
153.070923	133.18399
158.098343	150.074341
161.044998	178.154068
165.070038	148.81871
166.077637	309.537323
169.064987	143.676346
179.085571	485.356567
181.103821	221.708191
186.053955	86.41877
186.091339	2446.093262
187.100754	107.245361
190.122406	960.50293
191.084763	136.907837
207.077698	203.168137
209.095856	3412.62085
223.071671	64.002457
224.106003	535.750305
235.075073	2103.974854
252.102356	5775.664551
252.12233	37.80209
254.118088	276.319916
259.073273	115.52314
271.068665	58.019104
290.116333	1640.372314
307.145233	233.027939
308.132263	131.736008
318.112305	726.757996
320.126038	34.69701
334.978088	38.78215
335.138489	4690.830566
335.193695	59.913376
336.12439	352.424622
339.171356	365.954529
363.133148	5714.64209
363.172485	32.082474
377.187714	97.539665
450.202362	4762.220215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219375
PEPMASS=293.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lerisetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
INCHI=InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
INCHIAUX=PWWDCRQZITYKDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219375
SCANS=7892
65.038712	2024.436523
68.050217	614.009949
70.065865	193.253494
90.975624	154.126755
91.054276	36081.523438
91.065849	294.965149
92.050003	707.619934
105.044098	253.835938
106.051674	580.487427
118.052361	2864.643311
118.063133	156.084503
129.044098	239.168182
132.067551	911.203552
133.063614	27891.890625
133.839874	36.415913
144.06723	77.874077
145.077011	293.681824
146.071106	28823.142578
146.083817	377.009064
158.071991	785.092834
160.086517	994.69574
172.084534	162.077087
173.077545	104.95446
173.082397	144.03978
187.097977	83.25103
201.113358	1659.714966
215.12883	316.802399
224.116898	114.330589
293.176117	3573.581787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219376
PEPMASS=429.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Falipamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3
INCHIAUX=UUMGNNQOCVDZDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219376
SCANS=7893
58.065823	770.420044
67.055397	98.645462
79.054565	635.711365
84.081078	724.317749
91.053574	363.065674
103.054153	392.30246
105.070061	1617.473633
107.04969	427.863647
118.04142	388.524445
120.057343	326.316223
123.078735	168.126907
133.064621	606.809326
134.072662	654.730957
135.043457	671.420044
145.052444	836.36554
147.067047	537.453064
148.037842	161.084412
150.068054	3383.382324
162.054916	1076.473511
163.037186	125.620346
163.074768	61.934219
165.091141	7144.144043
165.708176	31.221909
178.085403	288.776215
179.070419	1955.972778
179.087143	105.079102
190.047379	286.507019
191.057846	1927.924072
192.066391	296.557343
206.041428	27.878624
206.067719	164.328522
206.080704	35150.539062
206.091446	140.149414
206.440613	43.972099
207.442139	50.784142
219.088425	407.085754
234.065094	35.842216
234.112167	63122.074219
234.131424	495.956299
235.507782	23.41375
429.238617	1916.902466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219377
PEPMASS=421.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-41-8543 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1
INCHI=InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
INCHIAUX=AQYFUZRYBJBAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219377
SCANS=7894
83.029366	315.992523
96.055641	91.319519
98.061363	56.258911
109.044518	7771.697754
109.812027	34.00407
241.105194	75.321381
252.098221	70.622658
253.09053	191.980591
271.118469	36.405952
279.104218	54.001373
312.141846	144.838165
347.142273	51.257336
393.182709	324.582214
421.190552	6083.581543
423.730408	34.619747
424.804443	25.822392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219378
PEPMASS=526.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N9WN9W54QJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
INCHI=InChI=1S/C27H24FN9O2/c1-3-37-14-15(11-31-37)27(25-35-36(2)26(38)39-25)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)
INCHIAUX=RETOYYSEVCBIRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219378
SCANS=7895
96.078499	64.0
124.087906	162.0
140.067673	468.0
164.054474	36.0
191.072235	673.0
213.337143	11.0
379.565094	11.0
453.030792	11.0
762.619324	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219379
PEPMASS=421.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HEXOPRENALINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1
INCHI=InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
INCHIAUX=OXLZNBCNGJWPRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219379
SCANS=7896
20.283796	11.0
35.058811	11.0
39.023335	151.0
55.05518	383.4375
55.56588	11.0
56.049274	144.0
58.064819	126.0
69.067604	126.0
69.123741	139.0
77.484367	102.0
79.053085	71.0
91.053017	517.137939
92.021065	11.0
93.066612	69.0
95.733963	12.0
98.096863	589.0
100.112862	209.0
103.05452	98.0
105.057152	94.0
107.050545	936.0
108.121719	12.0
109.028816	207.0
110.095291	106.0
111.064766	98.0
112.112595	192.0
118.065636	108.0
119.04895	160.0
123.044785	165.0
125.139854	67.0
134.056931	77.0
135.044052	600.0
137.059708	1581.293213
138.187088	11.0
143.044098	91.0
144.120575	11.0
146.05777	140.0
147.042648	90.0
151.061752	505.0
162.054977	180.0
183.977356	98.0
206.113586	76.0
220.130173	123.0
232.133224	944.0
234.149002	2825.064453
234.16539	55.0
234.280777	29.0
234.896591	48.0
235.050674	34.0
235.060303	26.0
235.132553	101.0
235.147919	183.185013
236.164459	99.0
251.072235	113.0
251.176773	250.0
252.16095	119.0
272.868378	11.0
286.106201	105.0
339.021851	11.0
385.210815	907.257446
386.23407	80.0
504.124634	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219380
PEPMASS=287.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=272769-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
INCHI=InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
INCHIAUX=KXSIHXHEHABEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219380
SCANS=7897
43.054138	216.883713
44.049084	142.905029
55.054398	247.963379
56.050163	326.259644
65.037567	149.318344
67.042191	57.125111
67.052689	184.553116
68.049294	371.090149
70.065247	277.411316
72.080757	1331.135742
79.054451	298.266022
80.049255	689.781982
82.065186	2538.79834
84.081871	82.361389
86.096321	909.761292
90.033585	87.710342
91.053886	126.723312
92.049339	303.829376
94.065292	445.547577
96.080971	1602.737915
98.097565	433.803589
105.045769	47.643085
106.065971	494.310852
107.059654	271.324402
107.084503	65.368073
109.084686	73.504326
116.050323	92.257774
118.052383	1671.22998
122.09668	1792.847168
124.11219	16160.999023
124.122734	104.692345
126.128075	69.852913
129.069519	70.493317
130.065445	152.139603
131.059738	358.374146
134.096085	162.941269
135.103989	748.91272
142.052765	67.881744
143.056564	80.396973
144.067795	887.131348
144.080978	85.447525
145.0401	191.205139
147.053925	405.225677
155.059967	472.076324
156.065643	518.512817
159.090454	340.636169
160.063065	87.325134
166.065506	79.816734
168.070419	84.547211
169.075516	308.060181
171.092682	313.722046
172.086105	45.944244
182.084717	231.602539
183.090942	608.637817
185.069092	358.245636
187.086441	606.200623
197.092422	111.217545
198.077103	101.430977
199.086075	1735.081177
201.101257	200.765518
211.08551	776.91272
213.102066	2491.619873
227.103882	83.733459
227.118332	1221.492676
227.128265	85.594864
229.097092	127.358864
242.167038	171.8508
253.152954	77.368576
268.144287	328.139496
270.159943	12592.272461
270.172546	174.886612
271.070129	18.391979
285.169739	125.396873
287.186584	1712.555298
288.172791	162.026688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219381
PEPMASS=313.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piromelatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1
INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219381
SCANS=7898
58.960804	159.941177
68.997673	123.589127
71.012901	54.991684
78.044022	71.190826
91.053688	125.262497
94.028107	50.931293
96.021545	38.309086
97.028183	466.610443
104.063042	75.66906
105.056084	116.46048
115.056061	350.377563
116.050789	48.763988
116.057465	44.369984
117.057213	141.16629
117.069633	169.717361
123.006943	128.165878
128.051208	36.636868
130.065414	1194.667358
131.046936	43.459545
131.072784	3356.614746
131.083115	51.561897
132.057114	71.225105
136.973068	82.711502
140.035736	40.946087
142.065887	426.752594
143.07283	2104.356201
144.080109	384.438354
145.051712	73.747345
146.060425	75.751221
147.080109	129.627213
158.059006	301.040497
159.067764	3740.091064
159.078339	103.052536
166.050339	180.858032
173.085083	55.424866
174.091125	9319.115234
174.100662	72.041908
174.1064	45.391186
175.720276	18.102762
227.079376	45.031006
241.098404	52.02132
296.093445	84.233307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219382
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219382
SCANS=7899
43.01899	257.677399
43.05542	136.795197
55.054554	326.004913
67.05426	416.288971
69.033913	92.425064
69.070213	89.557396
77.038826	381.811737
79.054001	784.669678
81.069733	347.879791
91.05397	2097.536133
93.070641	591.291077
95.085609	193.714966
97.065163	187.343216
103.054756	132.296371
105.070267	763.336731
107.048409	297.965759
107.085609	584.940552
109.064186	83.791214
109.101578	263.83725
111.082001	177.012512
115.054207	238.538345
117.070267	386.901855
119.085495	710.449768
121.064934	3919.311035
121.10112	104.623535
123.079773	289.071442
125.060028	167.095886
127.052406	87.171402
128.062241	412.988007
131.048874	71.88604
131.08522	485.795502
132.056305	375.341095
133.101151	146.574707
135.08075	937.438965
139.076401	85.586296
143.084869	261.140747
144.059418	71.104095
145.064972	508.367035
145.098663	165.185272
147.080627	4111.958496
153.0672	97.875877
155.085617	359.353455
157.098419	99.267014
158.071609	454.303345
161.096146	219.58876
163.111481	92.071617
167.083221	87.49424
170.073517	68.220444
171.079376	1939.139404
173.095581	1259.333984
179.084427	39.047173
179.108154	58.447487
181.066406	77.212982
181.102112	82.257706
186.098831	77.248634
187.114853	86.753212
189.091064	71.059906
190.078354	74.816307
194.074203	54.395317
195.117172	45.414322
197.09726	129.837814
198.103607	132.087006
201.125153	87.501205
205.097534	129.144196
205.120392	39.453442
208.086182	253.869049
208.0961	60.15472
211.111603	290.619965
213.12767	60.288998
221.093704	145.200165
223.11084	787.65509
223.149826	62.055424
225.127213	315.582855
235.108826	199.750031
237.127762	666.430359
239.141495	439.068115
239.149551	61.048336
241.16127	115.728264
245.099503	93.24926
248.119751	52.380035
249.126144	288.306854
249.163162	138.372787
251.144989	424.832367
259.112823	95.438812
259.147064	38.206154
261.126221	51.056618
263.143066	220.915543
264.154388	44.937218
265.121979	59.999382
265.158722	615.582336
266.166382	865.947266
267.174866	167.765533
271.146729	43.193947
274.136475	143.604996
277.157959	145.286636
279.168396	41.396378
279.174286	225.978531
289.158142	235.952499
295.165955	76.055038
307.167755	82.502373
343.191803	35.939785
344.193054	60.749668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219383
PEPMASS=387.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=113777-33-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
INCHI=InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2
INCHIAUX=HCVRCHQFYYZPHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219383
SCANS=7900
39.021217	51.313683
42.035198	100.347565
44.049896	284.457062
53.038818	125.697342
55.018768	184.25177
55.05444	1541.426636
56.050137	381.774933
60.04491	305.400208
65.038849	136.878677
67.054413	2522.873535
67.061981	37.345184
68.996964	105.793968
69.070442	60.370872
70.028427	82.845177
70.065521	1799.347046
72.081062	2158.317139
72.090843	39.650654
77.038956	255.019043
79.05407	1072.848267
81.069786	7332.081543
81.078789	147.508667
82.06559	95.184395
83.084961	470.198181
84.042923	181.091919
84.080719	1738.528931
85.029167	75.65406
86.023575	97.17276
91.053551	255.438828
91.058708	86.174187
93.070328	482.865326
94.042763	24.586716
95.049477	238.257736
95.08548	8699.798828
95.09713	53.784969
96.084625	48.072392
97.100655	383.730225
98.060234	540.619934
98.096382	1167.789429
105.07003	126.702484
107.050446	390.44632
107.085426	596.718445
109.029007	277.262177
109.050529	61.204552
109.064789	9813.616211
109.074226	113.107742
109.081703	51.051018
109.101593	4331.98584
109.110641	102.006271
110.096649	1130.954346
110.388115	20.633436
112.11216	1488.955933
114.092102	138.068939
117.069031	124.450195
119.048714	507.457703
121.028854	250.372635
121.037872	37.827717
121.066048	264.570374
122.097389	77.505165
123.045265	37.620056
123.080566	3564.271729
124.111633	758.966858
126.092064	726.327332
134.096909	307.425323
135.080124	142.465149
140.107056	2666.015625
149.060593	511.896301
149.07312	94.611046
150.092987	330.713348
151.075333	339.650543
152.106873	7742.345703
152.123093	61.497715
166.086884	556.460022
168.101822	4886.13623
168.114456	64.495605
180.10144	4469.223633
192.138458	144.681061
194.152084	242.738907
220.132935	3274.635986
220.146011	70.550774
222.095551	17.046417
222.148544	8779.427734
222.164764	67.187256
222.975708	10.153113
237.158035	39.19891
251.174423	422.33078
277.192841	274.445374
279.206116	843.91449
385.204254	21.134054
387.21283	45.759098
387.227997	17261.099609
387.24884	89.748558
388.282227	11.961191
389.849457	27.400877
390.165405	21.466742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219385
PEPMASS=334.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meglitinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1
INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219385
SCANS=7902
51.02253	44.324688
63.024567	40.16452
75.022911	110.581123
77.038574	798.784607
77.043976	19.017799
79.054596	440.709259
93.033974	47.763897
103.054558	874.330261
103.061913	59.317429
105.041428	12.58464
105.069344	576.949951
110.999176	1090.580566
112.995697	103.644089
113.015266	274.008484
125.986305	1328.811646
125.996399	41.6506
127.984085	80.000023
129.011017	150.83374
131.049072	882.906921
131.059784	104.943481
139.005264	441.748169
141.01062	120.751442
149.060608	157.417847
153.980804	260.549561
169.00473	5901.317383
169.022095	60.474499
169.778946	16.370621
171.000793	266.499512
171.991104	23.648001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219386
PEPMASS=371.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remeglurant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219386
SCANS=7903
73.048294	75.483887
91.054146	2769.788818
92.277817	32.75251
108.030289	53.395008
115.054634	390.05014
116.061607	678.678894
116.93335	216.376907
117.031906	567.56427
118.932228	132.619904
128.061203	166.105469
131.085495	2245.074951
143.923111	92.149834
143.944458	281.773865
145.941635	115.48793
146.09726	248.212433
170.936172	120.870926
174.092178	197.504822
195.950943	170.776001
223.945297	3952.964355
224.608154	14.972548
225.610596	16.706137
225.942749	2027.193359
241.959473	118.651138
243.950027	100.91468
353.040436	148.613983
353.065491	72.454704
371.049103	471.479797
373.043976	180.515869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219387
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219387
SCANS=7904
53.039322	71.942093
65.037834	10.060375
68.994698	193.984634
80.050468	22.439833
138.027222	53.645824
151.005997	210.68837
155.010712	23.697861
163.019104	34.116947
166.002594	17.485451
166.064758	132.998108
168.06694	81.474274
168.080719	230.197235
179.000229	125.683365
190.028702	44.764835
192.067978	33.000046
201.032928	19.30085
202.041367	33.228535
208.991013	74.830376
212.088745	16.584105
217.071945	38.848377
218.020218	51.167923
224.005035	28.831675
228.997437	169.335846
231.020981	50.395535
231.031326	198.327271
232.014694	90.473343
237.013077	27.688789
244.014038	67.473541
245.045883	367.953735
249.003296	1884.552124
250.021225	175.398392
272.047577	53.584671
273.002106	87.507889
298.022675	137.673737
298.029724	114.609062
315.050659	421.940979
315.068878	43.221619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219388
PEPMASS=401.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219388
SCANS=7905
114.993904	72.784828
160.026016	609.825317
187.047913	301.416473
201.066345	127.778313
215.075806	56.989941
244.119293	104.997086
358.069977	51.340405
365.148956	440.240723
373.094666	212.542831
386.101562	429.661102
388.094727	115.945007
401.125031	4102.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219389
PEPMASS=379.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219389
SCANS=7906
23.239122	117.0
25.302254	126.0
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137.037109	391.0
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159.020294	111.0
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165.067581	22090.0
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165.956955	30.0
166.084442	83.0
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207.11142	32.0
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221.130585	768.931213
221.139297	149.744995
222.063843	38.0
292.061096	135.0
379.139893	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219390
PEPMASS=543.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALCLOMETASONE DIPROPIONATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219390
SCANS=7907
304.138428	67.655975
349.101471	13.127196
415.185181	10.554474
415.189545	142.10498
433.199921	500.449951
434.195801	69.990456
507.235352	234.977722
543.205261	29.358358
543.213257	217.687973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219391
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALCLOMETASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219391
SCANS=7908
41.039845	221.275177
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57.033527	11504.96875
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105.069939	750.260803
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121.064346	3368.880127
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123.080933	311.482269
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128.061493	160.146332
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257.074554	236.121323
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259.150299	167.877411
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263.106903	112.597664
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268.122284	151.28685
271.090271	91.83448
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272.120636	659.850525
273.16806	191.609329
275.142639	2143.151367
277.120361	123.965393
277.158417	3134.703857
279.173706	2524.641357
283.1474	143.178467
286.13446	1249.461304
289.158875	483.733429
290.132996	103.004799
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291.190796	65.352303
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300.149445	102.703568
301.15863	3541.083984
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306.181122	58.025017
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315.148651	107.653534
319.169067	1983.30481
327.149902	197.458206
333.186432	101.357094
335.203125	236.818008
337.134552	378.891235
337.179962	955.467529
342.142456	161.135712
355.146301	200.182678
393.206512	255.331238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219392
PEPMASS=422.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4TW7R18VOJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1
INCHI=InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28)
INCHIAUX=BINJXYDNGPHRGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219392
SCANS=7909
39.023777	297.428467
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210.127914	405.090729
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362.17572	3601.756348
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422.196625	50014.011719
422.220337	551.056641
423.254944	77.342964
424.123047	59.338539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219393
PEPMASS=332.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZALOXAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)
INCHIAUX=CDFTVVPIMLXJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219393
SCANS=7910
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87.054253	561.896179
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121.026833	116.18351
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125.070557	4201.994629
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153.10173	1885.774658
162.061844	38.473385
163.075134	181.247406
224.175339	297.116333
244.132263	509.673218
246.149109	2329.805664
332.196686	7905.484863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219394
PEPMASS=347.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MORPHERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1
INCHI=InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3
INCHIAUX=JDEDMCKQPKGSAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219394
SCANS=7911
39.023132	148.879517
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260.164246	23165.828125
261.189514	99.0
261.632446	10.581148
301.187286	137.299118
347.23587	171.822113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219395
PEPMASS=450.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iberdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1
INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
INCHIAUX=IXZOHGPZAQLIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219395
SCANS=7912
58.064991	134.696106
68.049355	117.971321
70.064491	88.929657
77.038246	77.93882
78.045967	1042.704102
79.053314	176.516556
82.028442	138.580383
84.043747	364.787109
86.059654	1442.505981
88.074303	361.2258
91.053429	776.73114
96.044823	60.808468
103.053818	700.453918
103.063667	49.384628
104.027214	62.547935
104.061783	25523.839844
104.074036	278.501282
104.999435	17.751339
105.032433	82.084167
105.069527	2645.520996
115.0532	201.385437
118.065491	204.132523
120.080238	177.290161
121.024704	79.775772
124.038727	332.268585
129.069336	110.908417
131.085083	109.176765
133.02742	98.003815
141.069305	157.446075
144.082321	143.146332
148.039566	645.062378
150.053619	176.992874
151.36937	20.576303
158.095795	233.253952
160.039795	41.554855
161.046371	136.855331
165.069336	344.181824
179.08403	295.432251
181.101257	357.037354
186.091309	2479.677734
190.120529	180.641449
190.124832	581.873352
191.08075	21.80275
191.131302	1213.914307
202.072388	59.400703
207.08287	189.190399
209.096451	2846.832031
223.075867	64.429245
224.10524	409.103424
231.068024	48.516098
235.075165	1808.462524
235.087036	146.417511
252.101974	6064.043457
254.115433	64.653381
259.06839	99.175209
259.076172	143.43605
271.066956	108.014999
271.076447	75.869255
290.118195	1562.101562
290.132202	57.177349
307.145325	183.559891
308.128754	80.43399
318.112671	517.575317
335.139557	4930.057617
336.118347	279.366119
336.125397	158.792099
336.154968	106.924133
339.167725	333.733429
363.134125	5776.308594
377.18985	153.797501
405.188812	114.439064
422.206726	138.757797
450.20285	4593.636719
450.226532	77.562805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219396
PEPMASS=293.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lerisetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
INCHI=InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
INCHIAUX=PWWDCRQZITYKDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219396
SCANS=7913
43.018497	34.70686
65.038399	2562.897705
68.048912	318.104156
70.064674	353.419617
90.997215	27.005213
91.042236	166.764679
91.053726	41197.3125
91.064682	488.319977
91.57431	10.330997
91.652023	20.691566
91.695007	23.514521
91.734772	18.387262
91.769798	11.407033
91.909554	10.7639
92.049576	672.060059
92.439049	25.983267
106.052498	701.036987
117.066978	38.249134
118.052246	3311.82959
129.044464	284.913544
131.059586	365.035339
132.056793	58.924469
132.067245	863.881348
133.063004	25253.683594
133.07016	89.909676
133.076355	473.555023
133.084763	72.747414
133.485764	24.942654
134.061386	316.697479
134.081207	283.345337
135.003662	30.030529
135.088394	17.231047
143.060989	138.413773
144.06543	145.301147
145.0625	79.906555
145.074478	334.335632
146.02533	30.343195
146.070938	27530.8125
146.084793	166.734818
147.06662	373.584991
158.071396	751.857544
160.085144	656.89856
160.098022	93.938797
172.086136	79.476173
173.081284	383.202545
201.113464	1344.615845
202.121887	361.354614
203.115921	80.927925
215.130264	235.740646
224.115982	37.752243
250.130814	116.036636
293.176208	4052.138916
293.197815	124.14724
293.206329	70.665154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219397
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Falipamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3
INCHIAUX=UUMGNNQOCVDZDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219397
SCANS=7914
54.724869	43.753963
57.032936	116.817955
58.064991	1322.986206
77.037285	219.792587
79.054184	666.762085
79.064743	64.965294
84.080475	1076.946655
91.054306	635.792725
93.069412	94.849152
96.044395	39.169453
103.053825	373.967377
104.061661	96.342735
105.069389	1833.731323
107.049026	631.753723
118.042587	254.520905
119.049385	369.487335
120.050957	121.539368
120.057632	130.778793
121.064995	580.635254
122.029434	146.513626
123.080856	37.264362
131.048462	176.043182
132.055267	255.965347
133.064301	1086.592163
134.07254	1295.571045
135.044052	805.155029
136.051468	1578.930054
145.052185	945.794739
147.066971	763.411072
148.038376	224.215302
149.043091	107.615814
149.055084	19.961004
149.059357	136.365128
150.067368	5389.028809
150.081314	30.137753
160.08847	191.217194
161.047989	171.059128
162.054489	1880.550049
165.091019	11169.180664
165.107407	23.354847
173.045944	351.853333
174.05043	189.368042
176.108871	68.029572
177.04805	87.976158
177.091934	223.088547
178.085052	710.250793
179.07019	1334.994873
190.050751	681.770508
190.088531	58.832417
191.05806	2528.573975
191.08548	111.316566
192.067322	211.298309
206.056213	50.110222
206.070099	119.880898
206.081131	44876.457031
206.091568	119.238792
206.098892	148.757996
206.105515	42.033558
207.117294	57.276634
207.18663	34.054565
207.693329	17.693233
207.857666	22.518843
208.132339	102.537529
219.090607	525.943359
234.088867	98.026382
234.113281	81550.148438
234.131058	1635.236206
234.558044	94.893562
234.567886	136.600861
235.06694	18.205351
235.300903	17.197855
235.900528	27.202972
236.18927	67.605797
236.437073	23.973917
236.69725	40.52533
429.239655	1656.837036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219398
PEPMASS=421.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-41-8543 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1
INCHI=InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
INCHIAUX=AQYFUZRYBJBAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219398
SCANS=7915
54.033432	108.5812
83.028236	215.475082
109.044395	7806.975586
109.058792	131.78743
120.055618	43.581394
125.07045	172.582001
255.111618	50.718636
267.109283	94.758087
297.121826	85.324898
312.137024	94.647156
312.143402	113.195862
349.141724	43.950417
363.139893	43.982811
393.184631	94.337868
421.074615	47.860939
421.190063	6181.566406
421.213196	54.178486
422.873016	15.096896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219399
PEPMASS=526.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N9WN9W54QJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
INCHI=InChI=1S/C27H24FN9O2/c1-3-37-14-15(11-31-37)27(25-35-36(2)26(38)39-25)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)
INCHIAUX=RETOYYSEVCBIRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219399
SCANS=7916
137.051956	127.072197
164.061768	747.896667
164.067963	68.660385
191.0728	7787.535156
191.090866	48.512932
322.128601	32.110722
336.141052	90.309685
336.149689	65.861305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219400
PEPMASS=421.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HEXOPRENALINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1
INCHI=InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
INCHIAUX=OXLZNBCNGJWPRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219400
SCANS=7917
55.054005	498.142395
79.053162	306.487946
81.06884	132.663986
84.07869	146.339294
91.053322	679.102173
96.07962	197.48793
106.06366	206.957993
107.048622	499.284485
112.112442	93.549301
118.064888	196.504028
119.049149	488.947998
123.043617	262.071198
134.058701	133.576706
135.045212	257.331238
137.059402	784.169067
152.06813	185.734879
232.134338	543.442932
234.148636	1903.821411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219401
PEPMASS=287.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=272769-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
INCHI=InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
INCHIAUX=KXSIHXHEHABEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219401
SCANS=7918
39.023132	202.991592
41.038879	220.205902
43.054607	367.316956
44.048897	223.191666
55.053818	120.182564
56.049713	342.419281
58.064823	380.431732
62.014271	38.924328
65.038109	178.083801
67.041298	278.676147
67.053596	333.540802
69.06955	68.090111
70.065086	326.974487
72.08075	1703.993286
77.038528	49.970119
78.034637	93.170502
79.054474	200.895615
80.049431	1052.938599
81.068352	63.798878
82.064743	3675.249512
82.070496	95.011345
83.049919	46.093681
84.08374	94.987671
86.095909	731.694275
91.052437	115.935303
92.049522	254.123611
93.057045	724.213989
95.084618	40.359676
96.080444	2129.265381
98.095451	548.529663
103.053169	142.964066
105.043381	91.943359
105.068855	89.521217
106.064888	769.018066
107.060776	169.166367
107.08699	51.29002
108.079575	562.489441
110.095085	123.236382
112.111061	87.877335
115.054428	114.52961
117.045563	166.965103
117.056969	27.498001
118.052475	1473.152344
118.06337	28.305079
119.071571	57.937149
120.079292	90.887047
122.096062	1369.703491
124.062454	20.474195
124.111679	19910.775391
124.121529	156.203079
124.825127	21.731014
124.949661	13.833356
124.986687	10.795774
127.053825	75.332855
128.047302	100.70961
129.059692	33.266808
130.06427	307.185883
131.060394	432.9422
133.039902	94.495743
134.095413	108.588051
135.054062	91.86705
135.103287	1072.994141
135.112076	121.632042
138.125275	19.923164
140.049286	78.844498
143.060928	148.041107
144.067505	846.494019
144.077942	157.439041
145.039322	250.969971
145.050507	93.217972
147.054779	573.881775
155.060135	600.259888
156.068665	837.709167
156.079117	98.479179
157.065125	43.31823
157.084091	74.098412
159.054352	116.543221
159.090561	201.387161
167.073166	132.183899
168.067581	229.588608
170.083923	219.336014
171.091827	469.628845
182.083832	450.489685
183.053009	47.965549
183.07959	37.533901
183.091568	911.292908
184.063828	162.106415
185.070816	590.574402
185.081467	139.178757
185.106583	318.893341
187.085709	868.047607
197.072083	186.015076
199.086151	2449.745605
211.086212	1393.232544
211.102448	19.370165
213.10231	3588.52002
213.121674	17.168674
225.090134	63.397953
226.094818	81.536949
227.103241	64.40464
227.117508	1434.959961
229.090424	58.281563
229.097015	50.515755
229.114548	188.023361
240.143356	106.062386
242.164856	83.510498
243.167801	84.964226
253.13269	24.291544
268.145599	885.285828
270.160065	15556.441406
271.151062	46.731289
271.84491	16.747217
272.656311	18.66069
285.171692	196.261581
287.186676	2594.964111
288.169495	301.227783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219403
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piromelatine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1
INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219403
SCANS=7920
43.017929	167.618698
79.021049	68.951675
99.04261	61.134682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219404
PEPMASS=313.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piromelatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1
INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219404
SCANS=7921
43.018265	65.567688
68.995674	231.60881
71.012321	69.267555
77.038239	102.485085
91.054161	425.001678
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97.027412	858.908203
103.051994	72.974007
105.056702	186.807144
107.048889	82.525566
107.085518	24.669107
111.044205	60.671375
115.054008	526.832214
117.057945	289.490662
117.068031	72.367111
119.084335	68.311096
123.007332	177.371384
129.070312	63.521374
130.064682	1106.830444
131.072678	2871.820068
131.08284	26.079172
132.044205	65.232986
140.034012	158.804276
142.064148	246.436752
143.063782	40.535439
143.072754	1986.494751
144.333466	12.594336
145.052139	161.04689
145.062805	49.835499
147.079544	124.183266
155.060074	39.136715
158.061096	219.041061
159.067444	4319.965332
160.065109	103.332268
162.089691	18.849968
166.04921	59.784092
173.083847	169.836807
174.09111	11195.219727
174.104492	82.545776
226.07605	31.821241
281.071075	26.370836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219405
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219405
SCANS=7922
25.615807	11.0
43.019527	131.0
55.054169	103.0
55.076313	14.0
69.032364	53.0
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91.062508	86.0
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101.058739	95.0
105.070076	439.37912
107.084167	200.0
111.079933	110.0
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115.074745	74.0
117.068031	85.0
119.084877	609.0
120.698372	11.0
121.064682	1444.179199
131.082703	13.0
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133.102615	185.0
135.080872	538.0
137.857346	62.0
141.069778	67.0
142.080795	113.0
144.255081	11.0
145.064407	197.0
147.079819	1616.0
147.281464	18.0
149.093948	95.0
151.110535	117.0
155.085999	181.0
157.103775	88.0
158.072006	217.0
159.080765	412.0
161.096069	266.0
165.066772	109.0
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167.086746	104.0
171.073151	132.0
171.080032	581.0
173.09082	122.244522
173.096344	518.755493
178.076508	100.0
185.092117	78.0
190.078293	84.0
195.079056	159.0
197.096115	163.0
201.130539	71.0
207.117203	121.0
208.083496	61.0
210.10704	61.0
210.975311	11.0
211.110107	153.0
219.121384	53.0
220.094269	68.0
223.109375	181.0
224.075562	96.0
225.1772	122.0
225.276199	23.0
226.10202	98.0
237.128464	190.0
239.1465	140.0
247.117661	101.0
249.16124	77.0
251.133575	117.0
251.141357	150.0
265.158295	272.0
266.166473	408.920013
266.176544	24.0
274.137665	66.0
279.174255	143.0
295.16861	82.0
297.144379	65.0
307.171753	90.0
704.856812	11.0
778.55957	11.0
854.823792	11.0
1102.509399	21.0
1178.344971	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219406
PEPMASS=387.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=113777-33-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
INCHI=InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2
INCHIAUX=HCVRCHQFYYZPHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219406
SCANS=7923
41.03886	123.813965
42.033218	135.486115
43.054558	54.31805
55.017971	243.383087
55.054203	958.356079
56.04937	338.022736
60.0443	135.264755
65.037308	170.066727
67.053528	2326.556396
68.996384	117.889282
70.064819	1825.499756
72.043335	99.059662
72.080536	2185.182861
77.038216	429.248108
79.053276	1177.427002
81.069443	7661.396973
82.06411	69.722214
83.085716	466.130463
84.044716	241.787186
84.080246	1629.182373
91.05294	332.179016
93.069763	267.246368
95.04808	297.744598
95.085228	7489.507812
95.094391	42.554615
96.04303	98.540749
97.100151	165.450638
97.329292	16.363819
98.059708	404.841217
98.087128	68.367775
98.096092	1007.933594
98.101013	58.233982
99.105286	53.275146
103.053284	193.911163
105.069763	380.86676
107.048813	216.689682
107.08593	633.927124
109.027557	352.003937
109.05201	54.412605
109.064354	10293.480469
109.075409	106.081421
109.100624	4069.909668
110.096123	1241.464844
112.111954	2086.864502
112.120407	110.018379
114.091072	306.499329
119.048775	258.162628
121.027214	200.047333
121.064636	433.636658
123.080246	3579.933105
123.094795	35.719097
123.957481	68.444206
124.111511	878.219299
126.091171	978.275391
135.081192	266.720367
138.090027	52.488064
140.106567	2681.234131
149.060059	488.899414
150.092651	124.287125
151.073624	226.650314
151.080154	67.517097
152.106674	8530.318359
152.118103	75.980797
153.14769	43.266972
153.65564	12.700853
153.946381	19.890966
166.085861	724.374573
168.101685	5103.374023
178.089859	41.742161
180.101776	4759.054199
194.1548	386.307709
198.112061	69.506073
220.133408	2798.811035
221.186096	35.661228
222.148911	9499.214844
223.031296	15.258075
251.175247	394.796478
251.182571	41.848114
277.18338	98.549507
277.190521	210.771332
279.204834	723.312439
280.204041	31.844761
281.18576	98.75132
387.228149	18098.919922
387.250916	151.765442
387.375427	76.681427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219407
PEPMASS=334.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meglitinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1
INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219407
SCANS=7924
75.022865	107.942635
77.038376	1476.889648
79.01841	48.911652
79.054108	229.30603
93.068085	54.770267
95.085991	10.936939
97.991684	96.538139
103.053719	1302.740356
105.044884	54.515724
105.069527	948.775208
110.124634	31.720957
110.999413	1905.337646
112.995697	92.52121
113.014313	391.726898
113.974968	20.337391
115.012634	48.51403
119.048248	20.013168
125.986351	2179.129639
126.004211	66.175232
127.984192	106.07666
129.008759	267.717194
131.049103	1616.145996
131.059845	80.130363
131.064301	48.97908
139.005188	675.527161
141.00264	36.912724
141.010529	97.501823
149.059418	163.856171
153.981171	564.376892
154.989716	99.879631
169.004776	7342.253906
169.03154	36.042255
171.001358	549.472839
171.005371	30.238832
171.99115	25.608753
238.168915	11.557239
335.184143	53.489197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219410
PEPMASS=371.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remeglurant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219410
SCANS=7927
64.018639	94.163414
77.038521	103.860527
91.053596	3860.261719
105.06823	86.806305
116.061943	1054.695679
117.03154	710.429016
129.069931	875.196106
131.085052	3124.31665
132.077454	85.818527
141.930099	89.24501
143.94278	476.656799
145.028076	102.556129
168.939713	526.280579
174.088104	208.494186
197.947647	147.117188
223.944992	6358.187988
225.943573	2475.993164
225.958771	35.722893
241.956512	488.695038
371.049316	697.544189
373.047943	225.978943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219412
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219412
SCANS=7929
53.038254	103.207733
67.053429	30.713806
68.994545	163.678055
78.032883	32.355133
93.033241	43.056084
123.024361	13.914801
126.011292	89.510567
140.050446	44.999195
151.004471	125.715393
155.06076	111.744133
166.06369	87.427612
167.073273	102.123856
175.020706	64.998589
177.035294	37.996471
179.001617	290.600922
180.995071	111.472847
189.037643	47.650337
192.06694	28.081741
200.012772	35.591133
200.023163	10.916119
201.0354	94.153183
205.018173	28.457813
208.993195	83.123375
211.085144	48.495476
215.055893	34.662769
216.059769	49.548492
218.024078	48.117046
220.020721	37.696682
224.008163	47.267391
228.998169	136.716171
229.028946	64.83667
231.029739	147.828659
231.039902	48.951046
242.043076	30.815836
243.056076	47.62291
244.014084	41.950066
245.045166	203.425659
245.049942	151.228195
247.042709	35.067833
248.994659	71.208916
249.002457	1797.057739
249.006317	46.844337
250.022034	57.800148
252.039673	39.077477
263.056793	80.33461
273.002441	30.558456
278.015717	94.971176
298.024689	161.14827
298.033051	35.18935
300.022522	30.396786
315.050659	374.35788
317.049286	96.302292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219414
PEPMASS=401.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219414
SCANS=7931
22.717119	11.0
29.348412	11.0
54.298134	11.0
73.120827	11.0
79.050369	105.0
81.069763	203.0
83.048767	62.0
91.055016	96.0
98.36908	11.0
117.975533	88.0
123.115707	111.0
130.985626	134.0
160.026871	110.0
167.865204	20.0
169.121048	91.0
174.039917	45.0
201.062073	184.0
229.09938	73.0
243.116089	143.0
284.794464	11.0
302.600189	11.0
347.058258	72.0
351.131348	88.0
358.423462	11.0
365.143677	210.0
373.083832	29.0
374.1008	84.0
386.097534	60.0
401.125824	1245.0
401.150513	97.0
402.18924	51.0
402.381409	11.0
403.118988	170.0
511.571747	11.0
597.828308	11.0
602.244934	11.0
610.521484	11.0
633.553345	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219415
PEPMASS=379.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219415
SCANS=7932
38.01506	133.872223
38.544388	50.600128
39.023106	605.732422
41.038589	736.670227
43.017994	163.221313
43.053467	144.328781
45.033779	40.330338
46.968361	47.428329
53.038204	329.079529
55.033134	95.990608
55.054104	44954.523438
55.063225	623.980652
55.269936	107.761963
55.27459	74.425728
55.485153	20.345457
55.709324	24.929556
55.721767	24.18223
55.763817	17.535715
55.804382	20.727465
55.827168	11.49504
55.8465	22.485704
56.018551	24.681238
56.062519	23.207411
56.164837	23.284756
59.047642	164.465057
64.978432	616.444092
65.037445	56.709202
67.054459	97.127571
69.069717	126.307953
78.995331	85.294373
79.053703	215.199554
80.972946	466.594299
81.069687	1578.524658
82.988747	617.157288
83.06691	90.831947
83.085236	35761.820312
83.092392	45.202328
83.096359	285.03421
83.64875	31.84038
83.658691	24.692915
83.922722	23.555828
84.485619	18.477566
86.999039	108.422134
97.003731	130.833862
101.015144	57.46394
105.009666	2656.404541
109.004616	880.586243
111.0186	63.089283
119.025673	88.914558
123.020157	16669.667969
123.030823	168.599258
123.75528	10.5007
126.992966	118.292336
129.046143	1594.91626
137.035767	1366.320801
137.057373	132.602509
143.995956	231.576767
145.99411	102.518997
147.056549	3935.352539
147.073441	145.106308
159.01976	93.517776
161.072556	483.188721
163.054123	63.807758
165.006241	40.0812
165.035446	44.90456
165.067413	49889.546875
165.083618	196.648666
165.440292	64.22863
165.448364	42.527557
166.079071	237.839722
166.092194	48.87532
166.18512	21.457848
166.288956	19.563278
175.087738	103.510086
179.083054	1364.298462
183.080002	83.078224
193.098923	8140.492676
193.118683	118.46225
207.115112	146.706497
221.119797	59.683144
221.130539	2119.431152
307.067169	63.954693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219416
PEPMASS=521.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALCLOMETASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219416
SCANS=7933
43.018181	484.482513
55.054905	247.912582
57.033291	10440.567383
57.629559	46.349651
67.054604	136.611893
69.069534	207.507034
77.039062	154.499969
81.070541	241.164322
91.054642	347.489288
93.069099	446.056427
95.048592	278.066467
95.085472	1176.693848
105.069489	442.601562
107.047775	173.891647
107.085686	713.629456
115.038422	656.491882
115.053879	214.083908
117.069893	437.241302
119.085167	1050.276367
121.064545	2698.239258
121.101517	527.031555
123.078583	94.216782
131.085892	343.513977
131.096542	37.639843
133.06456	110.360161
133.100555	806.159851
135.079849	937.630981
141.069778	85.870628
143.085266	624.328796
145.064621	830.017334
145.098999	334.832184
147.080338	1325.941528
153.091309	341.139923
155.084549	240.884644
157.101746	276.300629
158.073654	113.024445
159.080765	819.612366
161.097473	277.412567
163.112625	105.437065
165.090988	90.744766
167.085953	77.825172
169.100235	205.419617
171.08078	4812.797363
171.116287	182.237793
173.079208	31.0
173.096527	211.566437
179.086044	94.129372
183.077637	103.83918
185.056641	125.391609
185.095566	460.223846
193.100723	101.391609
195.079239	72.503471
197.095062	608.161011
203.104401	60.339149
205.042923	59.954544
205.102158	195.209778
209.09729	355.999542
211.109238	263.423126
213.128357	141.318207
219.118439	124.16082
221.095474	1292.251831
223.114349	670.956055
233.094528	87.300697
235.110947	742.222107
235.148499	116.660851
236.123245	85.604889
237.12912	374.182892
239.142517	137.706314
245.097397	271.076965
246.104019	614.210144
246.141876	84.615395
248.120148	745.975464
249.127731	1030.577026
257.065918	119.431221
257.132996	178.416061
259.112335	836.030823
261.127899	1566.929932
261.167358	109.269241
263.105438	131.597885
263.141876	1172.664551
271.111847	421.472076
272.119202	571.667725
275.143402	2309.446777
277.158905	3300.210693
279.136719	114.520981
279.174377	1910.606445
285.10437	102.793724
286.137756	1121.153442
289.158234	692.410095
291.138733	232.937103
291.17395	2453.821289
300.148743	123.311195
301.159119	3517.791992
307.168091	228.643402
312.123718	158.153885
319.170471	1620.008545
320.189331	78.479019
335.201538	192.454575
337.134796	413.494232
337.18277	832.682678
342.137573	93.604889
355.147308	380.660522
357.145172	139.405609
373.15802	481.112
393.209534	193.472519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219417
PEPMASS=422.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4TW7R18VOJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1
INCHI=InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28)
INCHIAUX=BINJXYDNGPHRGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219417
SCANS=7934
37.012299	103.428543
39.022766	602.52887
41.038364	533.428772
43.01767	1534.200684
43.023605	223.785507
55.017792	929.700256
55.053047	202.309143
57.033436	65465.46875
57.042419	1032.386475
57.252838	129.477966
64.029839	154.657059
67.053764	435.971588
69.033264	1978.436035
69.069626	1403.270264
77.038513	4780.349609
77.048897	102.599907
79.054016	2256.381104
81.069214	169.728653
83.049065	1801.658081
91.042168	378.3573
91.05378	1478.283691
92.025993	710.713074
94.029526	167.942947
94.040367	116.271553
94.064888	808.871643
95.048576	422.371582
95.071777	106.242897
97.064529	9094.373047
103.053467	497.800385
105.069962	605.414734
107.049072	3601.663086
109.064392	355.69989
115.054314	2806.578857
117.069382	3681.186523
119.037003	1103.243286
119.085838	417.77182
120.056145	492.957428
121.064522	2070.486816
122.059189	985.386292
125.058739	385.757202
125.07486	162.700043
127.053314	188.200027
128.062454	658.728821
129.069489	4546.006348
130.066101	584.673462
131.048538	481.271912
131.085434	1985.451782
132.057098	411.733551
133.06459	5708.094727
134.059753	79187.9375
134.073746	1135.579346
135.019928	230.092758
135.043854	82744.929688
136.060287	203.100082
141.069275	790.757935
142.064224	213.30011
142.071518	92.703087
143.072327	612.084351
143.084625	219.928772
144.056564	509.857239
145.064468	16040.078125
145.074707	231.100189
145.102097	239.971344
146.089218	91.842911
147.079941	1725.226562
149.094803	91.111084
153.070312	162.771332
155.085815	387.314423
157.064301	735.871826
158.059738	1283.17981
158.07222	854.170532
159.08017	1999.34375
163.076096	169.52858
169.06424	241.185898
171.081604	1083.892944
172.087616	2386.290283
172.111832	1319.812622
173.056641	119.257179
173.082779	3343.509033
174.091019	9586.444336
175.075821	1046.910156
177.090988	581.685913
182.07341	194.771423
183.079514	184.828537
185.094742	172.428543
187.075836	582.139465
187.098969	855.564636
188.080612	91.657112
188.107269	2813.732422
190.084457	118.271355
193.08696	93.885689
197.083618	293.443115
200.105179	208.485641
201.092819	135.557175
201.127899	398.657074
202.084671	864.157837
202.096069	191.126938
202.123596	1512.424072
203.080994	554.156982
204.104416	485.736023
205.085983	3609.801025
210.128937	420.231232
211.112061	571.728638
212.106369	249.25708
215.094131	1894.482178
216.101959	10057.241211
218.117996	635.314453
227.10553	406.485596
229.122635	6866.702148
229.138962	372.200317
230.078583	121.785751
230.089935	106.942841
230.117844	174300.3125
230.135925	8093.446289
230.248383	104.285782
230.558746	279.185791
230.56781	439.883087
231.108902	289.673431
232.136139	186.848557
271.134277	135.642838
362.175049	5468.93457
422.196899	64507.070312
422.221771	1047.657593
422.460114	126.528625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219418
PEPMASS=421.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HEXOPRENALINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1c(O)cc(C(O)CNCCCCCCNCC(O)c2cc(O)c(O)cc2)cc1
INCHI=InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
INCHIAUX=OXLZNBCNGJWPRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219418
SCANS=7935
27.151562	11.0
29.698843	11.0
38.043419	12.0
66.327034	12.0
70.036461	11.0
78.039284	125.0
94.844681	11.0
98.093567	64.0
105.241463	11.0
107.047379	107.0
107.444267	11.0
112.109467	32.0
114.956154	11.0
117.223816	11.0
136.008331	11.0
137.059921	64.0
140.857178	11.0
141.036194	11.0
150.092957	20.0
156.046585	11.0
157.068481	11.0
175.766235	11.0
202.042847	11.0
231.695724	11.0
234.150467	355.139526
234.621536	11.0
241.962616	11.0
244.372574	11.0
254.312134	11.0
255.877441	11.0
272.696411	11.0
296.516724	11.0
301.121307	11.0
308.337341	11.0
313.566223	11.0
317.807861	11.0
341.623016	11.0
343.308807	20.0
371.886719	11.0
372.565491	11.0
385.224915	91.0
417.960907	11.0
432.378204	11.0
457.044281	11.0
473.426331	12.0
489.888214	11.0
520.813232	11.0
531.635986	11.0
645.824158	11.0
654.473999	11.0
713.105896	20.0
771.073486	11.0
771.509644	11.0
855.108582	11.0
873.520691	11.0
904.346985	11.0
945.455261	11.0
976.296692	11.0
980.580017	11.0
983.178101	11.0
1029.422729	11.0
1113.036133	12.0
1158.544189	11.0
1264.545654	11.0
1277.195557	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219419
PEPMASS=276.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dihydro-beta-erythroidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1
INCHI=InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3
INCHIAUX=ALSKYCOJJPXPFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219419
SCANS=7936
42.022518	249.90416
44.038277	87.71862
45.02372	140.118347
55.047173	202.973419
56.042912	533.895813
67.049736	217.879135
68.044533	97.394485
71.044876	217.69014
77.034897	474.22345
79.050476	472.234039
80.046112	467.561249
81.065659	151.103241
82.061722	164.867401
84.077415	66.855453
91.052017	1147.675049
93.05529	105.656296
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94.062813	199.522995
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105.068153	757.118774
106.061951	116.913551
107.084763	67.402168
108.079552	700.819641
115.053909	372.396271
116.062218	198.973236
116.658539	19.957762
117.068916	458.367371
118.064285	738.750977
119.084969	298.968048
120.078896	268.356049
121.100273	108.587387
127.051773	201.073746
128.06102	976.356018
128.068207	75.704308
130.065018	365.879944
131.085007	577.071533
131.988235	13.004926
132.079895	1051.948853
133.080933	77.863731
133.100037	57.507118
141.069229	404.682434
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143.073196	184.537537
143.085419	567.77124
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145.100662	226.308014
146.105911	53.224152
148.104431	31.757988
148.111237	33.635849
153.069458	81.230469
154.076248	304.669891
156.078629	75.15258
157.088318	242.325211
157.097961	317.431274
158.096252	908.583252
159.117737	314.828613
162.087311	85.041565
168.083038	98.151688
169.100174	171.96022
170.09552	470.939758
170.105362	48.872662
171.116714	531.140442
172.110321	719.841248
183.118561	46.370407
184.106506	78.767044
184.112488	466.737671
185.120575	1008.720764
187.114731	44.59399
188.14389	2535.936523
190.084625	217.796188
196.127518	31.738512
200.143082	4596.882324
201.587677	12.036915
202.085373	150.119553
216.13797	1827.082153
216.149765	16.991072
220.169739	204.289658
232.169891	2700.764404
242.120529	54.772926
244.132919	4476.493652
244.718063	46.53178
276.160065	5513.271484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219420
PEPMASS=347.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MORPHERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1
INCHI=InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3
INCHIAUX=JDEDMCKQPKGSAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219420
SCANS=7937
42.022945	1934.269897
42.02803	157.494965
44.039318	111.122101
45.02346	385.71991
54.02597	386.393585
56.042202	5864.787598
58.058987	151.715271
68.04361	119.790848
69.052505	185.116959
70.060402	5836.588379
70.068039	147.832428
72.039612	134.79248
79.050957	213.247421
81.066605	166.805847
82.062759	1413.048218
84.077789	2748.041748
84.08812	135.356155
85.049332	106.239342
86.059181	59.146755
86.0933	843.494324
91.05175	1882.87146
93.067917	76.386948
94.063087	217.872894
96.078621	463.470062
103.053101	593.965698
105.031342	203.353149
105.067764	1055.728394
109.086403	172.092422
110.094406	572.635315
114.090332	28624.787109
114.101006	187.955704
114.106491	65.927963
114.184074	26.274069
115.053581	456.402649
115.06942	21.609068
117.068459	1159.072388
128.060654	418.948883
129.068878	524.327698
131.084656	1005.15863
135.042908	120.527504
141.067108	150.95459
143.085007	307.72522
143.117264	86.451477
145.100861	918.917542
158.096146	124.58992
160.112366	458.647552
161.093216	90.679893
172.110748	787.007629
186.127655	1057.762207
188.106873	179.069901
188.143799	486.444519
232.133194	8670.248047
232.148163	124.462158
232.195312	20.150875
260.164764	29968.324219
260.185455	187.400848
261.408234	30.740234
347.234161	751.072693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219421
PEPMASS=450.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iberdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2Cc3c(cccc3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)N1
INCHI=InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
INCHIAUX=IXZOHGPZAQLIBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219421
SCANS=7938
56.041508	93.637566
58.058128	205.03717
77.033714	130.568756
78.04258	1202.469849
82.026207	91.243507
84.041534	622.847595
86.05703	2382.566162
88.072922	625.446045
91.052666	1108.525879
96.042549	127.864334
103.053658	1074.756226
104.049858	207.947937
104.060478	38933.046875
104.072426	498.267242
105.176414	24.697031
115.051109	217.529739
124.038185	205.496246
130.065994	44.336449
131.047485	248.689529
133.026352	105.754646
141.069763	134.637573
144.080902	114.001846
148.039825	628.681519
150.054749	507.176544
158.095459	258.579865
160.111679	88.604088
162.052216	230.405151
165.070206	240.663559
166.079254	533.421875
179.085251	181.949829
181.096298	151.520126
181.102325	255.596695
186.091568	4232.298828
186.110077	43.698879
190.122635	1442.171753
190.141357	28.057615
191.130707	2689.677246
191.145401	93.565063
207.080704	393.118927
209.095932	4985.416992
209.108551	174.422714
224.10965	510.483307
231.076965	132.185883
234.091064	100.130119
235.076065	3255.344482
248.071747	104.470268
252.102325	9950.103516
259.071594	319.743469
271.073425	300.405151
290.11795	2712.793213
307.14801	297.520477
318.112244	1160.390381
335.139099	8053.697266
335.167114	143.674744
336.123688	353.591034
336.162445	61.68214
339.171356	886.666931
363.134277	10684.876953
377.185944	237.32341
450.202545	7980.294922
450.253082	110.321556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219422
PEPMASS=293.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lerisetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1
INCHI=InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
INCHIAUX=PWWDCRQZITYKDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219422
SCANS=7939
55.021358	120.999992
56.04224	84.11467
57.050407	83.992584
65.032745	1252.760376
68.044563	351.102295
70.059807	81.121666
77.035095	53.511883
81.784241	72.38031
91.02121	39.191586
91.038315	67.472221
91.051689	30725.511719
91.063225	294.69873
92.017754	81.127563
92.046791	321.639343
92.150978	42.424736
105.044464	139.260605
106.050591	353.788025
113.82122	27.839235
118.05172	1759.197388
119.05941	2076.915283
129.0448	542.124756
131.060989	138.2444
132.057266	43.021412
132.067795	618.051697
133.062958	19488.306641
133.076019	283.493408
133.802414	33.010086
134.059845	344.535645
134.083038	245.906418
144.055222	55.353516
144.067261	61.425884
145.064774	103.482063
145.075531	209.831177
146.071198	19551.890625
146.084625	134.258362
147.052887	16.290272
147.067963	265.940582
158.070358	289.10788
159.068146	39.63031
160.086823	1048.491211
172.08606	200.70134
187.094818	51.692429
201.114136	921.1604
215.128754	409.342224
250.133514	86.992859
293.175995	3503.9021
294.171448	51.069672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219423
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Falipamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C24H32N2O5/c1-25(12-9-17-7-8-20(28-2)21(13-17)29-3)10-6-11-26-16-18-14-22(30-4)23(31-5)15-19(18)24(26)27/h7-8,13-15H,6,9-12,16H2,1-5H3
INCHIAUX=UUMGNNQOCVDZDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219423
SCANS=7940
58.058346	1038.216064
79.050316	441.953888
84.077797	611.17688
91.052109	539.762451
93.067436	60.981682
103.052368	621.056885
105.068657	1532.353027
106.038925	139.509155
107.047325	576.061279
118.039185	580.035339
122.071251	181.076431
133.064301	896.792786
134.072006	1182.656738
135.043533	576.980408
135.066635	81.426407
136.051315	1497.540649
136.064545	56.892609
145.051453	957.948792
147.068146	844.97113
148.039246	233.966248
149.023743	80.598236
149.059326	583.610229
150.067581	4037.002197
151.086975	113.383446
161.04628	79.665825
162.054825	1927.328369
162.067352	66.451042
163.170319	26.300697
165.09053	8675.304688
173.04805	530.629333
177.041763	229.861649
177.054382	41.024639
178.085297	285.186981
178.096283	137.165512
179.069733	1203.675903
179.079269	82.426407
190.048843	349.977875
191.057251	1746.252319
206.081131	40453.96875
206.098816	426.487335
206.505356	23.849651
207.332245	44.656345
207.525558	42.763737
219.087143	378.554626
234.070175	29.48768
234.112762	75064.328125
234.131042	1063.216064
234.565186	103.097908
235.313248	14.404928
235.36467	18.595072
235.405624	16.107391
236.104156	37.361973
236.493729	41.828175
236.730438	26.48768
429.238983	2144.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219424
PEPMASS=421.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-41-8543 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2nn(Cc3ccccc3F)c3c2cccn3)nc(N)c1N1CCOCC1
INCHI=InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)
INCHIAUX=AQYFUZRYBJBAGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219424
SCANS=7941
67.02388	35.10294
83.026566	297.3414
109.043442	5662.947266
109.054169	114.309929
125.070389	124.362373
225.089325	127.039421
231.922302	34.796059
253.091248	64.193909
279.099884	56.074394
279.109589	115.346237
297.119202	42.777412
312.139954	100.678627
312.152344	154.017395
361.134613	75.956749
393.187195	123.219101
419.170349	11.936381
421.190308	4611.662598
421.21402	42.886761
422.066101	11.38016
544.034424	10.358708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219425
PEPMASS=526.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N9WN9W54QJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C2(c3nn(C)c(=O)o3)NC(c3ncc(-c4ncc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)cn1
INCHI=InChI=1S/C27H24FN9O2/c1-3-37-14-15(11-31-37)27(25-35-36(2)26(38)39-25)23-18(17-6-4-5-7-19(17)32-23)10-21(34-27)24-30-13-22(33-24)20-9-8-16(28)12-29-20/h4-9,11-14,21,32,34H,3,10H2,1-2H3,(H,30,33)
INCHIAUX=RETOYYSEVCBIRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219425
SCANS=7942
69.039253	17.820244
110.037819	37.412201
137.051163	33.894817
140.067551	36.989098
164.062042	411.702576
191.072449	3876.190918
191.080719	31.519802
191.091003	18.602478
192.068771	53.869949
205.08786	44.287609
305.119904	58.173702
322.13327	20.502665
336.147919	50.71394
509.177856	10.506221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219426
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219426
SCANS=7943
53.031395	296.022675
68.990715	265.943634
111.000374	29.96909
126.010361	121.719551
138.010376	35.99131
140.04718	146.347275
152.014206	59.70504
155.060837	62.373241
156.079453	33.639736
163.02002	14.174771
167.07338	159.446472
169.045181	58.200146
177.05603	63.707996
178.999832	500.556488
182.081726	55.182178
186.998993	69.460602
197.071411	27.562721
201.034882	197.901123
208.992401	86.780823
210.080841	78.610809
215.053436	87.287804
218.028717	119.607468
228.99556	208.729202
231.031677	376.436279
232.0112	227.325012
237.014084	79.618034
237.07576	89.492928
245.046936	433.027039
245.055191	77.633049
249.004288	2695.099121
250.999466	128.379807
252.03801	101.526718
263.051758	127.751884
273.007751	27.150827
278.017426	164.405426
298.019897	151.671616
298.02829	170.079376
315.049347	855.7677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219427
PEPMASS=287.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=272769-49-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1
INCHI=InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
INCHIAUX=KXSIHXHEHABEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219427
SCANS=7944
21.32037	23.830111
43.043957	20.794733
44.039204	86.034439
55.046066	72.222
56.041759	139.579834
58.058243	134.632019
65.03405	61.382137
67.035988	105.67514
67.049271	123.441948
69.064789	39.687893
70.060417	284.442963
72.076576	1239.278687
77.035004	41.951614
79.050606	179.880051
80.046356	362.644897
82.062218	1598.858276
82.06768	126.134712
84.076981	234.25647
86.0933	544.389465
89.037285	34.674381
92.046722	176.981949
93.054749	365.492249
95.070648	203.333618
96.078819	790.788208
98.09481	358.508026
105.042244	83.264694
105.068634	128.933914
106.064171	387.949768
107.058708	273.779358
107.084373	107.366936
108.079407	133.326614
110.093857	90.718048
118.051414	676.038269
120.078621	30.053558
122.095726	855.152405
124.111458	10767.231445
124.126358	71.272331
126.12751	49.449066
129.046646	100.648872
130.040634	45.491428
130.064209	128.395035
131.060837	182.95546
133.039902	43.482723
134.091537	60.93391
135.056366	20.748808
135.104752	478.176849
138.12912	33.678303
142.05217	30.446222
143.061935	99.660912
143.073868	61.538239
144.067719	519.51178
144.081619	67.405907
145.04007	133.043091
145.051773	91.273659
147.055023	397.621338
155.061768	232.173553
156.080353	50.425247
157.075363	618.389954
159.055618	71.670135
160.094543	43.237064
166.065964	30.108843
168.066788	97.07885
169.075836	110.965866
171.092026	253.129684
173.069626	36.399376
181.075912	51.933792
182.082993	127.605469
183.092545	426.10199
185.070908	561.697083
185.080292	44.791328
185.107742	285.738251
187.085724	474.528687
196.087814	13.756221
197.072083	41.194653
197.10614	36.972332
198.079742	34.523712
198.103195	34.228748
199.08638	912.33551
199.090469	69.067566
211.086243	740.819275
211.103943	37.563099
212.094116	39.005054
212.810562	24.786888
213.1026	1713.315308
213.119476	62.357338
225.093552	21.317627
225.106705	28.657961
227.11824	594.538147
227.129059	49.184296
228.107925	40.693642
228.113586	749.975769
228.123169	76.538544
229.094818	32.83152
240.147415	23.831627
242.169113	33.964794
252.152008	11.344261
268.146942	462.705872
270.13739	25.047272
270.14563	39.894413
270.16037	7790.460938
270.180206	67.639931
270.20105	21.668921
270.315521	16.751686
273.570618	12.205163
285.171387	140.235229
287.18631	1225.889526
287.194	34.0891
288.174927	59.571095
288.199127	29.735409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219428
PEPMASS=332.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZALOXAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCN1C1CCN(CCC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)
INCHIAUX=CDFTVVPIMLXJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219428
SCANS=7945
24.774479	11.0
24.852802	11.0
29.09627	105.0
30.443592	11.0
36.303501	11.0
39.101376	20.0
44.039181	310.0
48.54073	92.0
55.046986	413.0
56.043415	100.0
60.924973	11.0
62.594086	11.0
67.462814	11.0
67.690094	11.0
69.065704	131.0
70.060432	175.0
71.500641	11.0
79.017845	100.0
82.061241	110.0
85.037483	79.0
95.262749	66.0
98.095062	1602.0
99.091721	110.0
107.049004	137.0
107.437752	11.0
112.924171	11.0
123.103096	67.0
126.505295	29.0
129.780228	11.0
135.006409	11.0
135.04657	105.0
139.087051	197.0
139.355042	11.0
146.733078	11.0
146.976715	11.0
153.101929	99.0
157.289017	11.0
183.546463	11.0
188.042099	11.0
196.024948	11.0
224.172165	93.0
240.976624	11.0
243.822922	11.0
267.061401	11.0
270.480804	20.0
279.880707	11.0
283.433838	11.0
287.658997	11.0
296.798035	11.0
319.501251	11.0
332.197845	421.078278
332.207214	129.701401
342.110901	11.0
350.516693	11.0
361.421204	11.0
401.682556	21.0
424.562744	11.0
460.462067	11.0
465.938019	20.0
478.318848	11.0
479.129852	11.0
505.246521	11.0
520.770203	11.0
570.324524	11.0
606.868835	11.0
624.639709	20.0
638.914001	11.0
655.32605	20.0
660.821411	11.0
674.456299	11.0
716.902161	11.0
737.842529	11.0
741.909363	11.0
751.057434	11.0
844.52417	11.0
910.970581	11.0
939.188477	11.0
966.254089	11.0
1002.276245	11.0
1006.376892	11.0
1042.908691	11.0
1051.873291	11.0
1070.369629	11.0
1087.038086	11.0
1111.465088	11.0
1281.126465	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219429
PEPMASS=313.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piromelatine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCNC(=O)c1cc(=O)cco1
INCHI=InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
INCHIAUX=PNTNBIHOAPJYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219429
SCANS=7946
43.006851	62.636425
53.030186	31.441442
55.009708	30.031981
68.992348	276.510132
71.007706	68.10498
77.034302	56.372337
78.042526	43.982365
81.068024	24.038624
91.051338	236.950806
96.018181	69.383369
97.026321	872.090515
97.065742	49.039528
103.051804	29.383047
104.060944	63.789082
105.055702	93.715149
106.025505	24.368996
108.05471	52.789127
109.060936	38.59956
109.358582	23.394634
111.042671	33.337509
115.053253	471.452301
116.048637	89.707779
116.063965	86.934822
117.068542	292.584747
117.077255	26.881205
119.08593	32.867237
123.007751	91.103943
125.057449	38.710529
127.052422	57.356445
128.048035	75.493835
128.060547	32.115044
130.064102	1242.131226
130.070786	57.988659
130.080383	50.997692
131.034058	27.083462
131.048691	77.584221
131.072052	3479.105469
132.043625	79.781509
132.056244	147.343079
135.079422	38.33559
140.035873	159.886917
142.064941	406.991028
143.061325	44.264103
143.072693	2547.464844
145.052109	203.679596
145.063416	52.020752
146.097748	38.45702
147.067566	113.167984
147.080429	212.270325
152.033279	92.351234
154.053955	35.622887
158.06044	149.971405
158.084793	19.792202
159.067734	5165.546387
159.076645	75.802139
159.087631	33.853645
160.069519	35.706654
160.19194	13.499327
161.082169	53.143986
166.050797	162.987213
173.083847	151.267349
174.091492	11716.271484
174.106293	28.294298
174.113922	32.495453
174.710358	11.444396
175.310516	19.421915
182.059998	25.31839
183.075439	14.653662
188.093307	47.778862
211.063248	46.430195
226.086594	70.269875
256.097321	30.357384
284.092621	22.781382
296.091309	47.598587
313.120392	48.645355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219431
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219431
SCANS=7948
43.00721	323.816772
53.03088	195.893158
55.009331	120.89035
55.01339	34.25304
55.046753	182.568039
57.026253	190.525223
67.049423	140.165268
69.030235	137.833054
77.034851	594.713196
77.041138	65.777931
79.051094	377.077667
81.066246	708.776489
91.051949	1639.137085
93.067665	627.696289
95.084221	284.118744
97.063637	273.989929
103.054108	125.400772
105.067955	1371.694702
107.046867	326.802948
107.083954	909.677429
109.062904	135.772018
109.099373	182.898682
115.052353	324.5755
117.069321	472.174805
119.084785	1526.04248
119.235977	71.238777
121.063873	3721.089844
121.079178	66.112747
121.640556	25.654253
122.028893	14.468393
127.052612	127.754234
129.069244	381.060486
131.048721	32.938393
131.08432	418.63681
132.055328	258.886871
133.100983	136.25827
135.079391	681.229553
135.116486	32.956951
137.059921	35.208988
137.094864	49.136181
141.070709	111.867905
142.075287	161.48671
144.054062	82.972878
145.064865	604.640381
145.100647	501.194519
147.080536	4017.200928
149.098999	73.220413
155.083817	62.36681
156.088013	100.00721
157.063278	60.183968
158.071411	576.606873
159.080215	606.492554
159.116333	130.997818
161.096527	314.694214
163.112762	111.527542
165.091629	84.754478
166.081955	68.454445
168.086792	15.763682
169.085266	50.402054
170.072968	34.775551
171.080673	2098.387695
173.09581	1936.736694
178.07756	137.84874
185.095871	342.411682
187.110275	169.180313
193.102036	118.837761
195.115891	194.479965
196.088959	152.156311
197.0961	324.320404
199.113342	284.982605
205.100296	222.207581
205.106827	31.492147
207.115494	163.154541
208.089935	145.753052
209.095459	314.55069
211.110062	495.325043
213.128784	329.130402
219.082077	76.07093
221.096558	220.800446
223.111893	996.214111
225.08931	66.956604
225.125366	331.128967
227.145447	143.479904
235.112549	31.913256
237.126175	356.372101
239.141556	340.057343
239.15152	38.876778
241.157944	89.016159
245.094681	41.699566
248.12085	98.707611
249.127655	259.780029
249.162842	75.380341
251.141266	419.494171
260.117706	110.916016
263.142609	244.98053
264.153656	64.455315
265.158661	434.89444
266.166229	914.114807
267.165955	111.41391
274.134491	290.146027
276.150818	65.956055
277.158905	331.760681
279.174652	211.258682
283.173157	53.540653
289.15683	185.088104
294.163666	100.130348
307.167145	199.501511
325.181335	126.726913
343.189117	120.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219433
PEPMASS=387.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=113777-33-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2O1
INCHI=InChI=1S/C22H30N2O4/c25-20-13-22(9-3-4-10-22)14-21(26)24(20)12-6-5-11-23-15-17-16-27-18-7-1-2-8-19(18)28-17/h1-2,7-8,17,23H,3-6,9-16H2
INCHIAUX=HCVRCHQFYYZPHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219433
SCANS=7950
40.760036	50.700397
41.02829	134.006271
42.022755	149.9552
43.044476	52.016148
44.038807	166.29184
53.030872	59.416092
55.010582	63.622776
55.04657	1514.871948
56.042923	226.522476
59.041553	36.951191
60.038475	571.465027
65.033844	267.981079
67.049133	2945.543457
68.043388	50.693428
68.99131	54.398197
70.060303	1473.783569
72.040947	83.730507
72.076385	2800.012451
77.034714	640.504333
79.050797	1820.233032
79.058548	158.402908
81.030197	66.102013
81.066528	8283.365234
81.074196	185.747269
82.061676	129.560196
82.300079	14.271849
83.08197	382.337067
84.040482	151.63855
84.077637	1919.697876
85.367561	22.282362
86.019913	73.767387
91.051407	641.565308
93.034973	17.127014
93.068031	295.933746
95.046921	864.94342
95.083282	8791.870117
95.09494	128.604416
96.079102	107.132271
97.062538	94.729988
97.09893	622.063049
98.057732	737.303528
98.069565	108.16304
98.094696	1622.236938
103.051476	233.300446
105.067978	266.064026
107.047531	419.057007
107.084351	788.387756
108.079987	139.149948
109.025963	270.621857
109.063492	11962.452148
109.070663	72.790672
109.077721	65.622261
109.099754	6149.174805
109.110779	183.004517
109.188858	34.0135
109.305756	27.365969
110.057571	81.011101
110.095413	1080.430908
110.126839	16.238197
110.247963	21.331625
112.110924	2182.861328
114.053612	57.029263
114.089867	229.436111
117.068878	77.911629
119.047897	504.235626
121.027267	435.98761
121.063759	308.658936
122.09539	214.062302
123.043594	152.567657
123.08004	4897.746094
124.111847	1012.70813
126.091125	982.482605
134.095016	368.897736
135.079987	310.930756
138.092758	45.30114
140.074448	95.031738
140.106522	3746.3125
140.134857	16.857986
149.05925	473.403076
150.092957	181.259827
151.076385	263.571716
152.106644	10358.962891
152.119202	30.400059
153.241882	15.588268
166.086533	778.973755
168.102142	5984.46875
180.102173	5897.003906
180.119827	67.929245
180.142639	83.553833
192.136856	118.380829
194.118713	26.674774
194.153671	356.109924
198.116241	54.638821
218.118393	79.239502
220.133301	4119.172363
222.149155	10624.222656
222.181473	25.97143
222.921555	12.375967
223.432053	27.132339
251.175446	553.943909
277.189636	301.153015
279.207458	1171.789917
279.220947	38.096508
280.214508	65.550522
281.186279	101.892815
351.199249	37.62162
387.228302	21050.416016
387.25412	88.657379
387.610718	22.994448
388.253235	104.424469
388.453003	29.91345
388.552734	14.843774
388.869629	15.435909
389.434814	16.76363
389.456573	27.125921
389.882904	15.312746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219434
PEPMASS=334.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meglitinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1
INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219434
SCANS=7951
45.021927	32.040272
51.014225	112.009125
63.01738	49.107101
75.018105	107.661354
77.03479	1324.562622
77.043732	13.996241
79.018173	41.131844
79.050316	503.120605
83.083191	12.688968
97.988327	88.761124
103.052933	1035.927124
105.030487	42.310242
105.068657	939.542053
110.99852	1722.944092
111.008644	15.770877
113.014008	453.937408
119.050201	81.373779
125.985741	2425.927734
125.99807	52.906944
127.982132	85.706665
129.009476	210.209381
131.04866	1823.905151
131.059814	63.960217
132.641571	15.693083
139.004669	575.336365
141.003052	79.891968
149.060089	75.345779
153.981903	613.386292
155.976349	42.237007
169.00499	8053.442871
171.002029	632.327576
179.104187	13.903117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219435
PEPMASS=356.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meglitinide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1
INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219435
SCANS=7952
81.066788	44.376736
83.047195	91.112312
295.11203	46.206123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219436
PEPMASS=316.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meglitinide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCc2ccc(C(=O)O)cc2)cc(Cl)cc1
INCHI=InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=SWLAMJPTOQZTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219436
SCANS=7953
21.322241	11.0
44.28157	11.0
51.284409	11.0
58.612595	11.0
64.099457	12.0
69.370216	11.0
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93.066399	77.0
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114.182808	11.0
122.103104	11.0
127.805275	11.0
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137.971634	11.0
164.339294	11.0
191.399551	11.0
193.185455	11.0
242.842926	11.0
249.982651	11.0
302.791565	11.0
305.289185	11.0
321.953979	11.0
331.401031	11.0
335.208893	11.0
343.308807	11.0
351.116821	20.0
379.191345	20.0
394.425354	11.0
394.537659	11.0
417.986572	11.0
466.480621	11.0
527.054077	11.0
552.891357	11.0
586.110352	11.0
610.387024	11.0
616.174377	11.0
637.644287	11.0
639.104553	12.0
674.162659	11.0
679.195862	11.0
680.293213	20.0
711.848267	11.0
769.696045	11.0
850.027893	11.0
850.778992	11.0
861.826477	11.0
865.463196	11.0
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876.512268	11.0
883.817688	11.0
897.088806	11.0
900.893311	11.0
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988.00946	11.0
1030.128174	11.0
1123.432861	11.0
1190.659912	11.0
1246.40918	11.0
1260.952515	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219437
PEPMASS=371.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remeglurant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2ccccc2CCN1C(=O)c1nn2cc(Br)cnc2c1
INCHI=InChI=1S/C17H15BrN4O/c1-11-14-5-3-2-4-12(14)6-7-21(11)17(23)15-8-16-19-9-13(18)10-22(16)20-15/h2-5,8-11H,6-7H2,1H3
INCHIAUX=TUYZYSNXXSTKQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219437
SCANS=7954
53.031361	33.972534
64.01223	43.230301
74.926949	13.784648
79.050667	47.764351
83.044754	37.694984
90.017906	79.888741
91.051987	2192.694824
92.063171	40.638741
92.929634	17.005335
95.084122	36.703278
97.062302	49.058178
103.054016	112.585754
105.070877	75.078987
108.030869	38.201271
109.062889	14.52379
111.041313	56.984455
113.060425	12.4356
115.051666	48.11908
116.060257	427.785828
116.931572	125.376709
117.03138	362.824585
117.03801	27.003956
118.930733	31.508001
119.084312	43.755432
129.069092	315.72998
131.085052	1401.267578
131.097855	18.451544
132.998398	19.250229
143.944839	78.027336
145.941818	59.111332
146.09642	44.047417
168.938599	33.93811
168.942429	76.333496
170.93689	14.411205
174.090988	97.45314
195.950775	180.061829
197.948074	93.890526
213.958527	29.547178
223.094894	25.044994
223.945633	3443.563232
223.956268	40.362556
223.967026	13.74199
223.977036	32.337029
225.94371	937.054993
237.108383	21.643944
241.957489	202.197922
243.954575	48.183777
328.043243	27.020184
371.049255	294.53244
371.054626	97.650673
373.045502	135.256134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219439
PEPMASS=307.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-AET [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(O)CC1=CC(O)C1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3
INCHIAUX=OEVZKEVBDIDVOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219439
SCANS=7956
43.008682	68.85881
105.069252	106.378822
249.182816	182.769272
297.220306	10.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219440
PEPMASS=409.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Butaprost [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(C(O)CC=CC2C(O)CC(=O)C2CCCCCCC(=O)OC)CCC1
INCHI=InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3
INCHIAUX=XRISENIKJUKIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219440
SCANS=7957
69.065704	107.0
72.44149	99.0
91.049965	74.0
95.045174	103.0
97.854141	12.0
97.984703	11.0
105.628532	11.0
107.084755	80.0
110.356857	51.0
111.042671	107.0
113.096146	86.0
120.732399	11.0
123.078697	92.0
149.134323	76.0
151.110641	80.0
153.127197	61.0
163.111374	121.0
168.040436	11.0
173.383942	11.0
175.108856	83.0
193.087219	73.0
207.135529	79.0
264.521332	11.0
300.296051	11.0
360.26062	59.0
379.081238	11.0
390.020905	11.0
407.244934	62.0
409.266418	95.0
472.046722	11.0
474.684723	11.0
487.610443	11.0
529.436523	11.0
645.249573	11.0
651.359802	11.0
654.490051	11.0
713.877747	20.0
805.570679	20.0
891.697205	11.0
1098.145508	11.0
1098.70752	11.0
1212.015137	11.0
1272.58728	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219441
PEPMASS=401.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219441
SCANS=7958
95.08271	73.966225
111.042671	30.15379
130.986328	91.643547
160.025955	283.424713
174.041367	119.626663
229.097778	150.866684
243.111389	132.977722
323.140076	54.900467
386.100708	361.591003
401.126892	1438.033325
1099.457153	10.508444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219442
PEPMASS=379.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162793 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(OC)cc(Cl)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-16-11-10-15(18)14-17(16)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=BOXKFCNPLLCOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219442
SCANS=7959
38.002823	66.400536
39.010986	201.898544
41.027203	496.598755
43.043324	413.339996
53.030861	294.218567
55.037674	88.026375
55.046986	43519.214844
55.055283	576.971313
55.702591	30.64715
55.752209	55.67384
56.176662	12.289386
64.973595	548.28125
67.048874	89.366699
69.065704	118.368271
78.989616	164.977539
79.050392	99.429893
80.96965	217.016113
81.066109	841.424927
82.985931	637.153564
83.070152	133.706802
83.082253	32615.753906
83.154388	11.098261
84.108093	13.165285
86.996864	104.058273
94.988525	108.16584
98.9823	121.264786
105.008804	1527.742798
109.003632	719.407227
111.034164	157.920502
123.019539	15030.78125
123.029121	261.290985
123.077492	47.982925
125.036034	208.916122
129.045883	1253.783203
137.035934	756.106567
143.997498	393.545654
147.057007	3395.891602
151.051392	65.454819
161.073059	293.143982
163.052597	79.585716
165.067398	42248.722656
165.084488	335.954468
179.082275	1780.08667
193.099289	6414.33252
207.116882	275.359924
221.129852	1436.522217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219443
PEPMASS=521.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALCLOMETASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219443
SCANS=7960
43.007214	597.56781
57.026505	8250.738281
57.420246	36.804184
69.065704	182.551041
77.035355	154.708221
77.85083	12.979016
79.049492	216.105331
81.067528	226.918655
87.041786	115.604446
91.052727	463.434235
93.066841	412.712006
95.045944	226.935486
95.084557	377.491547
97.064896	57.093769
105.068436	936.059143
107.08448	639.36676
111.080521	109.665581
115.037704	221.686615
117.053246	40.806732
117.068565	252.406387
119.084923	1004.314209
121.064224	2445.010498
121.100624	190.389114
123.080429	289.78299
123.109146	107.744278
131.084839	209.570663
133.06636	174.639511
133.1026	191.112274
135.080765	1144.364868
141.070114	164.254181
143.085068	463.16748
147.079788	655.711731
157.101166	327.067047
159.080154	688.93457
161.096451	418.564789
165.091583	341.264709
166.07608	81.288261
169.065323	251.347214
171.08046	3773.947266
171.114441	73.448158
173.097061	187.981796
179.086578	178.164963
181.040619	205.387665
181.084366	131.876389
183.077835	152.951996
183.11821	136.597519
185.096771	203.082458
187.072021	94.445297
193.101028	62.587818
195.08078	262.160461
197.096756	527.945435
207.059448	108.522171
208.08876	170.532181
209.095993	389.268921
213.12999	33.966026
220.087982	263.606689
221.072769	43.266006
221.094818	1029.237671
223.113022	762.924744
227.086258	57.574844
231.083206	129.06752
231.113525	84.165657
234.105789	199.399612
235.11377	633.516541
237.12616	334.16037
242.108398	116.150887
245.09613	345.238037
245.132828	162.553299
246.103439	377.40976
247.144119	72.558525
247.1521	63.07296
248.118652	428.540802
249.127319	1265.651855
255.119263	82.928757
257.070923	154.080231
257.1297	189.874313
259.112488	400.54541
260.120239	330.123016
261.127747	1396.315918
263.106628	162.68222
263.142883	1464.626709
263.179413	59.951996
271.111511	192.551941
272.119354	805.611694
274.135834	139.595703
275.143066	1935.943604
277.122559	368.496887
277.158875	2324.401123
279.173859	2450.336426
285.103027	81.940392
286.134918	1307.317993
288.151825	151.408493
289.158447	544.062012
291.175262	1723.748047
299.138641	78.20356
301.158936	3120.528809
303.138763	86.831673
306.162262	313.483276
307.168976	390.817352
313.135712	226.981934
318.160828	65.657425
319.170166	1424.23999
335.203125	131.612747
337.133423	521.275879
337.179047	721.134399
342.134247	43.641994
355.144684	512.210938
373.157257	248.566757
375.195648	160.815247
519.35199	70.598213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219444
PEPMASS=503.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALCLOMETASONE DIPROPIONATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3
INCHIAUX=DJHCCTTVDRAMEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219444
SCANS=7961
20.954905	11.0
32.385052	11.0
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118.00737	11.0
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154.488739	11.0
177.536407	11.0
200.883621	11.0
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206.207535	11.0
219.561218	11.0
234.592651	11.0
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364.041565	11.0
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440.304474	11.0
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505.656128	11.0
518.865173	20.0
547.983215	11.0
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685.39856	11.0
838.074158	11.0
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860.370239	11.0
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958.109619	11.0
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1045.811401	11.0
1097.437866	11.0
1110.334595	11.0
1246.386963	11.0
1288.983643	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219445
PEPMASS=422.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4TW7R18VOJ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CCOc2cc3c(cc2)C(CC(=O)O)CC3)nc(-c2ccc(OC)cc2)o1
INCHI=InChI=1S/C25H27NO5/c1-3-23-22(26-25(31-23)16-6-8-19(29-2)9-7-16)12-13-30-20-10-11-21-17(14-20)4-5-18(21)15-24(27)28/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,27,28)
INCHIAUX=BINJXYDNGPHRGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219445
SCANS=7962
28.513027	64.798248
32.174538	19.663708
39.011024	76.556953
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51.014984	101.089722
55.00996	505.111877
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227.105209	327.327881
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230.072357	13.590678
230.096191	45.207371
230.118225	78055.21875
230.136703	2030.972168
230.454224	20.130472
230.559113	216.999023
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232.331345	46.339592
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271.128815	152.424957
362.175659	2345.906494
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422.12442	35.267498
422.16861	39.170582
422.196899	28596.275391
423.980133	23.666655
424.199127	55.892246
424.215729	10.674179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219446
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amsacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1
INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219446
SCANS=7963
78.032837	110.139084
92.049469	525.16394
107.058922	95.888283
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193.088516	417.522247
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205.076797	73.987289
220.077759	26.89537
255.090942	224.11853
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256.097168	167.63385
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273.103424	403.988403
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300.112946	2076.440674
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315.117126	84.782967
315.136688	65720.632812
315.158508	633.379272
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316.013672	16.128773
316.159912	105.093857
316.30368	22.493816
316.48291	31.696848
316.973877	24.138878
317.07605	18.149582
394.12265	7914.597168
395.708405	20.377638
396.120728	252.766541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219447
PEPMASS=377.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enalapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GBXSMTUPTTWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219447
SCANS=7964
31.57905	75.898323
44.049885	841.862671
45.033848	875.254456
55.05463	111.279579
56.049664	5026.286621
65.040627	111.311234
70.065155	1203.092285
73.065186	1172.164551
74.023857	125.969818
79.053566	66.766731
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91.054436	16940.367188
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102.055328	3764.980469
105.068985	257.540009
115.054153	294.248566
116.070602	831.49115
117.069778	14678.451172
117.657021	10.537009
128.062119	151.928299
130.086334	4777.879395
131.074493	61.079884
132.084061	48.10339
134.096451	2529.456299
142.085052	160.173798
144.082657	42.987659
145.064896	51.272938
160.112183	7608.024902
189.109879	83.909187
206.118652	452.766205
232.132507	237.388885
234.111038	43.165813
234.148804	10879.110352
234.167175	77.822052
234.18396	24.597921
235.161255	47.432896
303.171234	2100.106445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219448
PEPMASS=495.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIBF0775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2
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INCHIAUX=JGQSLTZPBLZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219448
SCANS=7965
58.029282	371.890045
86.060638	282.673248
104.048538	276.230164
248.067017	57.954105
248.075287	108.895973
307.143951	672.236206
353.127563	49.578091
410.186737	1934.946899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219449
PEPMASS=311.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bifonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
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INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219449
SCANS=7966
35.338375	139.0
85.615921	137.0
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91.150818	36.0
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141.071472	335.6987
141.076172	135.3013
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165.071625	671.320801
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227.088913	98.0
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229.107529	132.0
240.095657	116.0
241.094482	76.0
241.106476	150.0
242.300705	11.0
243.116928	2868.529785
243.286957	29.0
243.345749	52.0
243.973358	25.0
244.103394	36.0
327.610046	11.0
368.665741	11.0
415.185364	11.0
451.721497	11.0
467.845581	11.0
717.068542	11.0
950.407776	11.0
1244.039795	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219450
PEPMASS=283.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxindanac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O
INCHI=InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)
INCHIAUX=XMTKXTUIUKKGIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219450
SCANS=7967
51.022388	55.45586
77.038605	1650.370117
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103.054039	151.230255
105.033432	963.606567
105.04599	157.562958
105.07029	122.975853
131.049423	152.487579
132.056885	563.625
149.059845	29.734447
159.044968	63.797363
160.051163	214.861786
187.035355	36.708923
205.04892	1020.964417
237.089935	41.822826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219451
PEPMASS=565.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219451
SCANS=7968
20.787081	20.020407
32.859962	40.648666
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56.050858	52.888691
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102.046501	99.397057
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166.687531	16.323448
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167.021835	21.064331
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167.080948	10.547729
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208.13472	75.881012
337.205566	75.104782
413.188873	3836.335693
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565.273376	7748.820312
565.293091	88.130524
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567.273438	597.276855
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219452
PEPMASS=326.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
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INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219452
SCANS=7969
25.480345	11.0
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202.121826	83.0
326.185577	206.0
326.207214	94.0
842.087036	20.0
991.653625	11.0
999.622559	11.0
1085.304443	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219453
PEPMASS=304.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219453
SCANS=7970
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304.204071	364.375
449.161499	11.0
550.877441	11.0
1233.944946	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219454
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SULYVXZZUMRQAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219454
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250.06926	55.169994
251.038132	155.040131
251.048035	94.349358
253.057098	289.052765
254.079742	267.153046
255.073593	2262.916992
261.084747	226.702255
262.078674	100.18924
263.079559	496.277496
263.100677	96.430054
267.060364	63.998024
268.078186	91.515045
269.052521	2178.186523
269.067993	44.079254
269.073334	69.781021
269.090454	1515.192139
269.102325	48.787849
281.089325	2464.007812
283.106201	155.29747
287.065216	523.422058
296.097778	59.229229
302.112274	59.780205
308.097229	81.053062
311.063446	65.632027
312.07132	106.313812
323.111267	48.44463
327.105988	136.496246
336.107056	62.646759
337.092621	128.360016
339.070312	47.425472
341.081879	23.816755
347.111877	71.507736
352.091095	129.834534
365.121338	636.321533
391.103607	527.880615
409.112	9244.40332
409.133301	75.682556
410.929291	31.339357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219456
PEPMASS=487.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1
INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219456
SCANS=7973
28.672791	11.0
42.034447	93.0
42.950741	11.0
45.274654	11.0
54.826126	11.0
58.063652	117.0
104.996002	11.0
134.998764	81.0
157.049896	11.0
197.184174	20.0
255.059906	97.0
357.022308	11.0
415.108551	100.0
417.130188	81.0
486.179443	78.0
488.811462	11.0
614.921631	11.0
628.31366	11.0
676.754822	11.0
1098.00769	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219458
PEPMASS=380.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219458
SCANS=7975
267.068542	66.262665
306.020416	13.382321
312.068359	111.124382
380.058014	39.186527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219459
PEPMASS=358.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219459
SCANS=7976
54.034519	130.922455
75.024025	64.501625
89.037651	46.998722
102.034355	14.374202
104.048637	19.784866
105.057167	16.444603
109.04538	196.436935
122.040588	773.976318
122.052872	57.213795
122.999542	53.706303
127.016701	60.409447
130.040543	120.1847
138.011169	208.89946
140.026276	876.127869
142.020889	80.009621
151.01857	321.277252
153.01564	45.514999
153.020493	44.208103
165.018295	68.389275
168.02092	141.274216
179.012222	88.895935
183.061172	197.737488
183.073654	37.874992
206.084351	72.545738
210.071198	53.715652
214.042923	118.80426
216.040039	59.753433
219.030701	669.452576
223.065781	50.217762
226.088211	100.822998
229.054031	38.084332
234.049164	468.855927
244.02858	59.679264
245.04039	1190.555908
249.059799	166.634506
249.080399	50.968513
258.047058	298.238892
259.042755	365.131592
260.027496	56.648479
261.052887	39.821484
261.05954	589.517944
272.049957	332.806305
284.038269	252.311584
285.058258	927.723999
287.038391	105.886719
302.086914	213.743973
311.994232	30.426973
312.055267	13.016667
312.069611	9947.598633
312.084442	51.4296
314.066864	1439.560303
340.064758	594.887207
342.063202	183.856522
358.076569	208.796158
359.070618	91.324875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219460
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kaerophyllin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3
INCHIAUX=CSKOHFAJPKLSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219460
SCANS=7977
65.038391	81.096893
77.038727	590.684814
79.054359	27.774235
90.046661	60.658257
91.054123	345.217438
95.048988	36.077606
102.047729	53.319714
103.054146	478.251099
105.03363	133.230316
107.050453	262.076263
115.054024	171.915726
117.06942	126.169441
118.040054	74.918236
127.051834	146.286697
129.069	309.923248
130.041397	412.76828
130.049026	63.119831
132.058182	136.731522
134.036423	62.826759
135.044327	2489.436035
136.047958	56.940609
145.06514	132.357132
148.050064	125.946747
149.022385	83.660904
151.075439	1118.115967
155.049759	172.508057
155.062897	33.336102
157.064514	204.651001
159.044235	194.015457
160.051727	335.938477
163.076263	218.556366
165.054245	46.929649
172.087753	71.436516
173.059433	177.700592
175.038788	34.922264
175.074249	20.436792
185.059097	204.784805
187.04068	53.672626
187.075058	64.547325
190.075653	75.232544
191.070251	434.182373
192.090698	56.124989
203.070312	106.539345
234.104782	40.694668
246.067978	62.883999
250.090912	46.691895
260.08194	73.790642
262.098511	27.0221
265.124939	46.601185
276.072205	59.751873
277.085846	136.763916
279.099548	104.737801
288.075531	39.814903
289.083374	175.665512
291.099091	228.289169
292.111481	253.402847
293.079559	48.447086
302.092377	356.839569
305.077057	129.481369
308.105743	170.953949
318.086823	309.219452
318.093719	160.659851
320.104706	1166.353149
321.111176	111.440468
323.128265	137.288284
333.112823	253.784668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219461
PEPMASS=477.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219461
SCANS=7978
37.007393	76.0
39.024338	135.0
40.532913	119.0
41.038914	237.0
41.041073	133.0
43.017841	409.0
43.054764	101.0
48.645016	134.0
51.023064	147.0
55.018017	277.0
77.03849	1006.0
77.944069	36.0
78.859131	78.0
89.062141	33.0
90.975464	20.0
94.502449	20.0
95.046768	114.0
95.051361	97.0
101.02272	212.0
102.04776	115.0
103.054214	2992.436279
103.064102	11.0
103.872482	32.0
104.025833	560.0
105.045898	58.0
105.070045	13.0
105.440651	16.0
107.053062	108.0
107.433655	62.0
109.008698	88.0
115.054245	87.0
121.031288	163.0
121.07103	79.0
123.998718	119.0
130.041412	68.0
131.048935	2554.0
131.761063	60.0
135.042557	199.0
145.061111	84.0
150.061447	41.0
151.9935	461.0
152.02449	48.0
152.03804	25.0
153.048676	53.0
156.088898	92.0
158.717468	20.0
158.992615	142.0
159.044037	8182.0
159.05809	104.0
159.381012	26.0
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160.111511	11.0
165.035675	128.0
168.995575	130.0
173.099625	100.0
176.8349	99.0
177.054642	5279.0
177.064713	74.0
177.070984	89.0
177.083527	89.0
177.916321	25.0
178.218124	31.0
180.023743	116.0
183.007294	126.0
187.050903	939.0
188.752228	24.0
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203.76857	20.0
205.060791	972.0
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219.096848	85.0
222.926056	11.0
223.005295	1250.628662
223.026901	58.0
223.099625	11.0
224.970871	177.0
225.021194	1546.0
225.258362	35.0
237.057999	665.069885
237.06691	187.930115
239.062485	100.0
241.015076	1644.364868
241.035965	84.0
241.685013	13.0
242.026962	227.0
243.19632	48.0
259.028351	94.0
264.833923	21.0
265.053253	5721.845703
265.076782	64.0
265.087006	57.0
265.235352	45.0
265.414429	44.0
266.413269	55.0
267.046844	85.0
268.635345	26.0
269.067993	82.0
282.62088	11.0
282.953644	11.0
283.051758	144.784027
283.062866	10263.239258
283.085754	60.0
284.106689	41.0
284.970367	42.0
285.058228	303.0
347.0914	45.0
391.145172	128.0
431.148315	74.0
459.145599	113.0
573.157043	11.0
694.868469	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219462
PEPMASS=499.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219462
SCANS=7979
272.114014	60.0
322.67099	11.0
344.387146	11.0
492.122803	40.0
499.136841	88.0
499.207001	43.0
707.478088	11.0
926.734802	11.0
977.716003	11.0
985.234375	11.0
1184.606689	11.0
1238.395752	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219463
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SJ-3366 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
INCHI=InChI=1S/C21H24N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)
INCHIAUX=BEMROAADXJFLBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219463
SCANS=7980
39.023335	354.705902
41.038857	895.357056
44.013306	146.283401
44.050392	347.789734
51.024815	90.212555
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53.045551	85.626686
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55.053699	119.583984
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56.049301	38.233154
65.038498	143.828094
66.033554	401.39621
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68.013557	408.016846
68.049545	9779.209961
68.059593	62.349041
69.008728	185.668121
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82.082535	54.65881
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93.044579	685.64093
94.028542	152.087875
95.060555	48.677082
96.044479	12566.124023
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103.054276	197.505341
105.069878	2416.446045
111.054214	158.388779
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121.039093	82.185555
123.079193	153.124924
124.038559	208.48378
131.085358	151.642639
133.064377	3410.044922
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141.068497	55.698246
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144.091965	99.553314
157.101624	262.874695
158.091599	20.753632
159.118011	155.357071
162.09198	75.808258
167.045029	6050.707031
167.060562	34.129467
168.041794	75.379326
173.081512	65.083267
184.111282	102.445633
185.055481	937.467834
185.096725	43.322586
186.092484	86.418686
186.128067	54.157787
198.123657	82.419846
200.109222	63.231667
214.08519	33.518703
214.122452	341.734375
215.097519	34.41655
215.110504	65.210938
226.122665	150.23465
230.11882	221.498169
243.072891	49.675545
244.085434	273.202087
255.111572	52.910038
258.096832	146.616837
258.105499	64.402
273.123169	8787.756836
273.140991	137.853912
274.383789	16.60733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219464
PEPMASS=352.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tamibarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCC(C)(C)c2c1ccc(NC(=O)c1ccc(C(=O)O)cc1)c2
INCHI=InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
INCHIAUX=MUTNCGKQJGXKEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219464
SCANS=7981
39.023678	368.744995
41.039368	516.826172
43.055485	146.899918
55.05463	1325.432251
65.038582	4379.628906
67.054298	198.023239
69.069778	3667.056641
75.022507	210.968887
77.038086	192.332092
79.054245	262.166016
83.08577	326.334076
91.054169	196.179123
92.049553	73.029747
93.033417	559.272583
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107.049446	2617.734375
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111.116966	872.869324
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118.065422	162.570709
119.086182	121.174011
120.042549	147.499023
121.028137	5068.166504
121.040482	370.484283
121.065109	883.572998
123.042816	154.156433
128.048416	191.737
132.0439	1499.344971
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134.096146	144.141678
135.080536	1887.248779
139.039856	955.200134
146.058685	204.297409
146.063141	127.188049
146.097687	68.01973
148.038345	197.560638
148.938034	83.236504
148.981079	56.670509
149.014114	106.692543
149.023224	30775.015625
149.035294	2751.246582
149.04744	65.912621
149.096222	804.915405
149.375381	10.959987
150.047791	59.432499
150.244278	13.280788
150.559311	15.87842
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165.069901	165.889877
192.07962	85.620193
193.084793	78.403442
210.087479	96.972801
224.069138	81.219208
242.080994	2436.476807
242.10733	27.125586
250.08577	723.637024
254.080673	2163.483887
264.102783	1008.084106
268.096863	4573.462402
268.11142	179.065033
278.117676	104.471214
282.112549	10958.15332
283.137451	13.498468
284.09491	11.264664
296.128326	5028.11377
296.148163	98.315536
310.145905	156.798584
352.192841	957.796021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219465
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219465
SCANS=7982
41.039902	94.763054
43.019955	191.857162
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57.033875	46.619057
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80.049965	79.54084
81.070107	1551.15686
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91.054237	3842.84668
91.063652	110.541801
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101.041588	10.92779
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105.069885	1283.810669
107.048355	128.681534
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107.093742	124.889168
107.83551	10.396208
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109.100754	412.519989
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123.080055	113.053818
123.116386	178.380264
126.101532	65.96154
127.086388	390.477478
133.100998	1490.899048
151.111557	5959.09668
154.097321	10696.838867
154.186401	22.490076
180.136414	51.39695
304.202606	346.022461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219466
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amsacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1
INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219466
SCANS=7983
92.049568	609.231018
93.059624	102.855301
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106.029305	163.829483
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137.070511	3576.856689
152.062042	2268.345947
178.064728	267.854248
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211.061661	64.876938
245.108093	179.570541
255.091721	288.552856
271.110626	78.007462
272.116913	353.333466
273.101105	604.990967
282.101624	355.234436
284.111725	67.723763
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284.134796	54.880302
285.120483	71.078438
285.127838	173.192398
287.114868	180.21907
288.127472	76.054001
300.113739	3123.761963
314.128052	2204.518799
314.773834	62.243839
314.92746	22.512922
315.008362	29.535036
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315.136566	103199.078125
315.15802	3201.473389
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316.105804	47.052704
316.269379	25.343454
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316.415985	22.065979
316.510986	35.093914
316.523712	41.067505
316.674591	23.341364
316.693512	19.072561
316.716217	22.030418
316.728027	30.635138
316.77771	25.323513
317.06601	19.924616
317.264313	17.414858
317.723267	10.071629
317.887238	22.150177
318.080475	35.106991
394.121704	14061.226562
394.146423	236.98027
396.117859	339.199005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219467
PEPMASS=377.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enalapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIAUX=GBXSMTUPTTWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219467
SCANS=7984
24.230906	50.552044
44.050064	1038.322021
44.392757	55.954754
45.034073	1096.246338
56.049652	5314.365723
56.058411	140.610855
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65.037766	116.621887
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102.054756	3123.322266
105.07	432.361938
115.054497	265.912903
116.070663	469.796265
117.044548	38.863949
117.069847	14953.097656
117.079659	140.323593
117.086449	58.279255
126.09095	76.641838
130.086182	5432.619141
134.096497	2618.838867
142.086838	104.564674
160.112	7786.813965
160.124435	62.690346
162.12735	169.845901
188.105515	156.773148
206.114426	380.985016
206.154129	110.387939
232.132355	297.712372
234.148453	12928.003906
234.167084	100.421013
303.17038	2484.618652
303.187408	91.514549
377.205414	142.278168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219468
PEPMASS=311.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bifonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219468
SCANS=7985
65.038765	543.266235
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128.062683	102.720451
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189.06842	72.608925
202.076218	766.520142
215.085297	1945.144775
227.085815	375.435547
228.093048	6456.308105
239.083664	87.703606
241.100906	2169.918457
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244.100876	66.185417
244.320602	15.115464
244.403305	15.815003
244.588852	14.825624
245.478256	23.563505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219469
PEPMASS=283.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxindanac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O
INCHI=InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)
INCHIAUX=XMTKXTUIUKKGIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219469
SCANS=7986
51.0233	140.637787
77.038712	1619.260254
77.049843	57.655891
80.946579	47.439644
95.049438	71.11058
103.053139	261.872559
105.033409	1730.637207
105.07003	73.649986
121.065361	36.587887
131.049118	255.451187
132.057007	606.063171
159.043854	57.795704
160.052567	206.49437
187.037399	61.000851
205.048981	1201.057251
237.091003	44.679939
283.096741	66.393364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219470
PEPMASS=409.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Contezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1
INCHI=InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)
INCHIAUX=SULYVXZZUMRQAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219470
SCANS=7987
39.027649	62.619152
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67.042046	280.264099
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391.101746	470.678986
409.111389	7870.070312
410.119965	94.903366
410.358185	15.984578
411.107697	85.303406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219471
PEPMASS=487.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1
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INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219471
SCANS=7988
55.017231	102.804657
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428.118225	131.333481
430.13501	388.963013
432.171631	493.389496
469.178345	31.546505
487.190887	2849.05127
835.409119	23.078894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219472
PEPMASS=495.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIBF0775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2
INCHI=InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3
INCHIAUX=JGQSLTZPBLZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219472
SCANS=7989
58.028641	624.741882
86.060402	405.602295
104.049049	67.909698
248.069061	101.554512
307.138184	217.377274
307.144012	492.827759
353.124786	73.302895
367.185364	105.573624
410.186676	2264.87207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219473
PEPMASS=358.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219473
SCANS=7990
43.01786	70.230446
54.034931	94.968033
81.070038	20.016397
89.037331	39.566154
95.028786	58.396484
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101.059296	61.72319
102.03392	171.551025
104.050377	40.966991
109.044525	116.112152
109.064896	22.056328
122.039581	506.878479
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130.03952	82.682755
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142.023514	116.462265
151.017853	391.340393
153.015335	27.11524
163.004974	56.329597
165.021011	66.81826
179.015289	102.772575
183.059586	137.574509
191.036591	69.250328
214.040924	121.022072
219.032318	534.461121
234.04747	196.508804
236.045395	86.257591
244.033463	47.859947
245.040024	1069.387085
249.057632	92.635307
257.024994	27.368525
258.043701	139.994873
259.042816	176.189896
261.058746	544.260986
272.047272	267.087524
272.053101	21.258234
273.063995	88.828308
284.040375	153.604401
284.050873	36.370834
285.059021	770.217896
302.08136	133.948532
302.090546	51.013348
312.069366	7410.278809
312.082397	96.073631
312.09024	142.797806
313.820648	23.544815
314.079895	46.164349
340.06485	448.287445
342.056213	102.849869
358.075714	62.212135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219474
PEPMASS=380.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219474
SCANS=7991
43.01783	102.311935
79.021721	108.441887
123.079987	32.123447
209.076935	59.048515
267.070404	35.387714
312.073914	19.639061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219475
PEPMASS=369.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kaerophyllin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3
INCHIAUX=CSKOHFAJPKLSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219475
SCANS=7992
43.018044	99.280296
55.018085	54.217415
77.038918	597.281067
79.054253	239.555695
91.053589	332.1297
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101.038429	51.028465
102.045914	200.640015
103.053665	355.362793
105.033333	227.473526
105.069916	52.361153
107.049088	582.018066
115.054626	278.844879
117.06974	239.26532
118.041397	81.684044
119.049301	299.57608
121.037773	24.973932
123.042915	38.222038
127.054077	164.492035
128.062225	315.333252
129.070007	349.406799
130.039566	164.547211
130.044754	53.41621
131.049713	450.126282
133.025787	47.955154
135.043945	3363.838867
137.06073	103.24028
143.047302	82.802101
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148.051559	249.093353
149.024124	78.164062
151.075912	1160.060425
155.048157	150.565872
155.061661	58.320869
157.063889	43.23711
159.044632	367.510681
160.050735	660.980225
161.060532	253.582794
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165.054184	107.053841
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175.0746	113.456726
177.090729	75.661797
179.032364	58.542938
179.037735	56.66407
179.073517	79.364754
179.082932	14.505347
185.058731	411.649048
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188.047379	35.579796
188.085175	110.800652
190.077484	35.479382
191.070404	533.927612
193.08696	64.433838
201.053543	33.426006
203.070053	379.756653
203.08197	60.033752
203.108231	44.477913
207.080978	50.001514
213.054276	80.906342
218.070206	25.142483
219.081741	46.222942
229.087326	41.489464
231.079895	118.597343
233.097382	115.159386
247.075409	45.561657
250.099823	53.239021
259.076813	172.65976
261.091736	229.242538
262.096375	292.948822
263.113831	36.064606
265.122498	140.652176
276.112457	35.432041
277.081177	44.223972
277.088684	54.923637
278.090027	81.318253
287.108032	38.286015
289.084259	360.376343
291.0979	164.893677
292.107635	304.497528
293.117981	212.652679
302.093567	481.362762
305.07312	81.499992
305.08316	228.301224
307.099731	34.972694
308.105865	106.741249
318.087585	251.925629
318.095612	101.074005
320.10376	1769.766724
321.076324	30.818916
322.11618	116.980537
333.111267	340.344543
351.123688	31.606611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219476
PEPMASS=565.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219476
SCANS=7993
22.486479	66.232872
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72.081116	29.706861
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115.054115	135.318756
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131.049698	372.014343
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165.464478	212.649475
165.472473	174.322922
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165.983063	24.854477
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166.615219	20.796343
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171.105957	67.479485
172.112213	61.921352
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178.12114	84.458519
186.126999	312.98996
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236.169998	73.471222
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401.18808	78.792679
413.189453	5828.191895
413.21402	91.32193
414.621063	39.744133
415.572998	24.82147
428.204041	42.581882
565.206055	57.769688
565.272522	10955.638672
565.300537	121.510307
565.371094	24.40777
566.224915	39.80019
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567.272888	1036.387085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219477
PEPMASS=477.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
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INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219477
SCANS=7994
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219478
PEPMASS=499.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219478
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365.153473	35.0
439.164185	89.0
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500.231323	56.0
601.765503	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219479
PEPMASS=353.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SJ-3366 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
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INCHIAUX=BEMROAADXJFLBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219479
SCANS=7996
39.023434	674.009277
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78.033737	840.227417
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81.854607	28.085226
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96.044113	20342.464844
96.051392	240.124741
96.058899	39.368305
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103.054176	272.402588
105.069351	4614.646484
111.018883	65.255676
111.056602	177.78714
114.053276	237.590378
119.084969	271.441559
121.039207	191.585434
122.022942	48.174305
123.079643	171.112625
124.039825	305.290802
129.069031	197.151184
132.081543	191.119919
133.064651	4584.70166
133.074371	590.337036
139.050278	10065.495117
139.06369	138.251816
139.188507	59.99229
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142.078766	286.996155
157.100586	267.898926
160.076675	94.13961
167.04509	8838.740234
183.080521	83.597
184.112961	143.798706
185.056168	1351.494141
185.097427	126.616272
197.084091	99.910919
214.12262	722.855713
226.119659	95.321632
230.115494	309.465942
243.078415	97.271515
244.082581	217.289032
258.098877	235.570023
273.123383	13101.974609
273.137787	123.581161
285.124237	92.310066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219480
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amsacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c3ccccc3nc3ccccc23)ccc(NS(C)(=O)=O)c1
INCHI=InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
INCHIAUX=XCPGHVQEEXUHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219480
SCANS=7997
92.050308	490.622864
107.060066	264.428101
107.307159	28.008074
108.068085	210.497284
109.076019	858.201355
122.048508	77.061172
137.070999	2230.030029
152.061401	1368.482788
179.073074	24204.226562
179.08873	244.502518
179.097687	55.631706
179.109512	22.677574
180.14798	62.686642
180.669037	15.057766
181.392471	21.042971
193.089569	549.242126
232.097549	49.432823
232.116684	10.652133
245.107697	139.12326
255.090195	201.286118
256.102356	82.38134
272.117981	219.694534
273.100525	451.995422
282.100494	113.615974
284.117981	437.84967
299.106873	69.950462
300.114197	2358.483643
314.128723	1465.683105
314.876465	47.266205
314.979553	71.871651
314.992706	13.603543
315.115265	86.515511
315.136871	77800.070312
315.157471	2035.039551
315.583832	20.050247
315.650848	26.123806
316.060181	40.090137
316.326599	46.280411
316.789886	60.094013
317.063385	38.887833
317.178284	41.279858
317.311401	15.716904
394.12207	12150.189453
407.015167	18.530666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219481
PEPMASS=377.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=enalapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)
INCHIAUX=GBXSMTUPTTWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219481
SCANS=7998
43.018154	84.760994
44.050095	667.237732
44.05637	83.463493
45.034035	499.227081
56.050037	3055.262939
56.056213	51.773922
58.06567	55.404423
65.03904	58.425468
70.066132	393.546326
70.074341	39.552429
73.065079	732.963379
73.069923	80.368217
74.023384	107.900597
82.066154	55.279396
84.044762	194.001099
91.054459	11345.664062
91.062569	57.524113
97.05394	45.706886
98.059204	154.817139
99.041878	39.009758
102.055244	1644.902954
105.068787	143.555023
115.055191	128.581268
116.07164	339.893494
117.069984	9915.424805
117.081848	59.087669
118.764679	26.822216
119.085258	125.988708
130.086609	3448.771484
130.094437	37.796654
131.071899	49.262035
134.096802	1893.037598
142.084122	44.812653
143.084732	133.206406
145.064926	31.429327
160.112335	5269.925781
162.127686	33.778969
206.118622	423.060974
206.152145	35.949982
222.241058	17.976776
234.149017	9757.464844
303.171051	1574.051025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219482
PEPMASS=487.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1
INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219482
SCANS=7999
44.052597	25.645254
58.065815	142.58699
70.065689	91.653557
72.081108	19.285898
81.055138	22.890329
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99.092133	39.481113
106.066475	42.654453
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122.060654	25.504585
125.999954	31.65414
132.080322	48.98967
164.070251	41.572338
169.086197	31.519009
175.124466	13.902478
266.036835	76.471848
268.056152	18.741926
319.063324	16.031469
374.105194	83.672882
375.114044	86.328743
389.130554	17.850214
401.107849	19.547388
402.102844	115.350342
428.115814	68.054482
428.124664	12.2326
430.107544	13.556863
430.132263	189.704086
432.175629	115.416336
487.191589	1454.852295
488.180145	27.917957
488.191345	234.432007
489.183014	32.89793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219483
PEPMASS=283.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxindanac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1c(O)cc2c(c1)CCC2C(=O)O
INCHI=InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)
INCHIAUX=XMTKXTUIUKKGIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219483
SCANS=8000
51.022854	107.254982
69.070007	101.27948
77.039032	1509.363647
79.05484	57.612286
103.054283	224.229797
105.03376	1014.908569
105.044838	103.226105
105.068321	46.137207
131.051254	162.45726
132.057022	524.599426
132.072235	23.285246
149.058426	40.823898
159.044937	114.382675
205.049789	971.355286
206.061005	21.006361
237.089233	70.784492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219484
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SJ-3366 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
INCHI=InChI=1S/C21H24N2O3/c1-4-17-18(19(24)16-10-13(2)9-14(3)11-16)23(21(26)22-20(17)25)12-15-7-5-6-8-15/h5-6,9-11,15H,4,7-8,12H2,1-3H3,(H,22,25,26)
INCHIAUX=BEMROAADXJFLBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219484
SCANS=8001
39.024483	266.505554
41.039051	962.998169
53.038921	1732.579712
54.034653	860.435486
55.054905	330.472321
65.037682	141.915131
66.034317	395.734344
68.01313	234.571976
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69.033707	588.734314
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78.033852	966.420715
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79.063583	141.044281
81.070168	10306.670898
81.080902	416.147644
83.05957	280.837646
93.045387	584.022156
94.028351	292.896698
94.035522	103.468636
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96.056168	106.033218
105.069664	2346.754395
107.08535	161.309967
117.067383	76.494469
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121.040756	78.649452
123.080956	199.950806
124.039032	187.12915
129.067429	128.254623
133.064972	3376.728271
133.078918	113.852402
139.050415	6080.94873
157.100632	316.029541
158.095123	152.370636
167.045502	4915.675293
185.056808	801.480286
185.091904	126.756447
230.119034	135.391144
244.082703	189.258301
255.112396	171.298904
256.093719	116.745384
258.101837	246.682663
273.122864	7787.874023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219485
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219485
SCANS=8002
51.02335	75.016258
54.032917	54.064964
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55.029392	517.644531
55.054424	62.459187
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105.044464	76.978149
105.070107	682.856262
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107.097504	64.789993
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123.082779	40.607567
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126.102303	62.510067
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134.100037	53.110687
151.111649	4817.365234
151.12413	97.201691
151.129868	48.439308
154.09758	7425.725098
154.108322	53.183517
154.885422	18.112534
155.115097	36.103348
304.200623	362.680481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219486
PEPMASS=409.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Contezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CN(c2c(F)cc(N3CC(CNc4nocc4)OC3=O)c(F)c2F)CC1
INCHI=InChI=1S/C18H15F3N4O4/c19-12-7-13(15(20)16(21)17(12)24-4-1-10(26)2-5-24)25-9-11(29-18(25)27)8-22-14-3-6-28-23-14/h1,3-4,6-7,11H,2,5,8-9H2,(H,22,23)
INCHIAUX=SULYVXZZUMRQAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219486
SCANS=8003
41.042641	61.596039
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352.088135	98.444565
355.105713	57.50473
365.122955	895.451416
391.100098	672.646545
409.091583	32.995857
409.112152	9059.736328
409.132843	205.331009
410.231903	24.127354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219487
PEPMASS=495.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIBF0775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(C)C(=O)c1cc2c(cc1)c(C(=Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)c(O)[nH]2
INCHI=InChI=1S/C31H34N4O2/c1-3-34(2)31(37)24-14-17-26-27(20-24)33-30(36)28(26)29(23-10-6-4-7-11-23)32-25-15-12-22(13-16-25)21-35-18-8-5-9-19-35/h4,6-7,10-17,20,33,36H,3,5,8-9,18-19,21H2,1-2H3
INCHIAUX=JGQSLTZPBLZNBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219487
SCANS=8004
58.029198	1050.352905
58.302624	10.526919
86.060112	798.251221
86.096573	151.654007
104.050156	690.371826
121.41082	10.526919
307.144775	1256.351929
410.185272	2568.003906
463.702515	10.473081
632.517212	10.473081
831.356689	10.526919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219488
PEPMASS=358.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219488
SCANS=8005
43.019707	44.04007
44.01461	60.095875
54.033726	217.100342
79.055626	27.687353
89.038361	21.525492
95.029343	98.059776
97.064957	19.947472
102.034233	120.466896
104.657463	49.084068
109.044395	343.48877
111.043007	22.32778
122.040237	448.92511
122.045692	51.818062
127.01841	66.20208
130.04007	134.426254
138.010086	176.783096
140.00946	35.132626
140.026443	913.881592
140.038651	15.189122
142.022827	43.628513
151.018967	414.853699
153.015396	72.856682
162.012177	68.289345
163.006531	101.836502
165.022064	97.500305
165.029022	42.737694
166.006165	104.237915
168.022232	23.617624
176.016296	61.225407
179.013596	133.419571
183.060883	86.134346
191.037613	32.402641
206.081573	57.631966
210.069534	129.966949
214.040314	68.771912
219.031036	312.119141
223.067764	30.669916
226.088394	77.196434
229.053299	54.716873
232.031143	40.78788
234.04921	376.186493
244.031647	133.292877
245.040573	1154.083618
247.036942	64.364105
249.05899	134.352478
250.08844	65.535156
257.022614	29.379255
257.028748	80.342094
258.04892	282.230225
259.044342	296.361511
260.031036	37.934185
261.058136	628.118591
272.050232	375.136688
272.063904	37.641502
275.037933	125.723015
277.102386	35.063522
284.039551	149.095551
285.060486	1067.77063
302.083191	217.255585
311.965515	19.999023
312.069641	10196.708984
312.085571	38.478447
312.091492	92.002869
313.067352	69.196388
314.075256	43.145222
314.087372	25.599598
328.065125	41.371323
340.065369	681.974304
358.077301	203.033936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219489
PEPMASS=380.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinolazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
INCHIAUX=XAXMYHMKTCNRRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219489
SCANS=8006
43.019375	51.119354
55.053684	30.343203
79.0214	102.80381
95.087013	26.982756
97.066444	37.478981
101.059845	24.862194
121.063957	46.782108
123.07785	14.802492
137.06485	29.222399
137.096176	33.645493
175.115616	14.609477
177.08989	25.506174
193.12442	18.796228
267.068604	71.292969
301.09848	10.489269
312.065918	47.534977
380.051819	23.323511
381.185425	26.291391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219490
PEPMASS=311.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bifonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
INCHI=InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
INCHIAUX=OCAPBUJLXMYKEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219490
SCANS=8007
62.016899	52.939236
63.02232	61.202728
65.039169	637.558472
77.039803	348.435547
77.049446	33.352974
89.038292	94.67128
91.028625	49.719658
91.045174	16.401405
91.054413	15624.423828
91.066833	207.356262
91.535934	34.900318
93.953857	10.818608
115.054504	8412.541016
115.063728	266.528992
127.056732	48.753609
128.06218	65.597893
139.053192	51.752338
141.07019	3932.351074
141.085587	40.595596
152.062698	317.378448
164.062332	175.008041
165.069687	13289.03418
165.083496	115.128311
165.090332	72.53923
165.097321	17.80335
166.088242	29.97851
178.077515	339.942413
193.077866	36.78249
202.07724	436.058685
202.084	95.688538
203.087036	44.212967
215.085571	2023.606812
219.803375	31.313602
226.079788	37.436344
227.085312	537.486877
228.081329	79.711182
228.093369	6141.044922
228.105103	106.188362
240.092087	114.170349
241.100632	2271.203857
242.116013	122.554565
243.10376	62.682129
243.116974	36845.136719
243.133972	110.676956
243.136719	28.08642
243.336884	12.573389
243.447662	20.750896
243.569443	32.614872
243.577744	16.142096
243.771606	20.425579
243.778961	16.957272
244.068237	12.197519
244.10199	49.448631
244.108917	58.062347
244.131973	35.427322
244.141708	38.106438
244.300247	23.15189
244.344818	16.861919
244.490448	41.780281
245.142426	23.553686
245.372391	16.195662
246.203995	16.145861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219491
PEPMASS=369.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Kaerophyllin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C=C2C(=O)OCC2Cc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3
INCHIAUX=CSKOHFAJPKLSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219491
SCANS=8008
43.018333	62.540676
55.019512	57.129494
77.038597	560.444336
79.054382	302.35141
90.046562	142.339752
91.055107	356.583435
94.042305	40.691292
102.046486	91.729721
103.053726	445.2547
105.034714	298.018127
107.048653	358.126678
115.055061	262.544067
117.069336	112.101051
119.051308	77.11631
120.056877	106.720329
121.029343	43.463364
127.05423	306.108612
129.067932	134.569473
130.04129	49.457935
131.049484	437.747833
133.027985	62.227783
135.043762	2759.012939
145.065964	86.68454
151.075577	1368.801758
155.046982	121.238022
157.064697	75.175156
159.043991	248.163528
160.051666	409.965332
163.039612	125.211617
163.076248	391.999939
165.054947	110.059273
173.058746	197.509323
175.076141	97.751144
177.092667	49.785503
179.071152	117.675507
185.059555	331.310333
187.043442	108.178719
187.074265	55.857479
189.091934	36.430603
191.07045	435.115265
201.089798	68.473114
203.070389	219.60173
203.08136	61.786388
215.070541	20.536098
219.082626	55.041451
221.094223	61.058571
229.086395	38.789112
233.095901	127.560669
246.065216	44.015335
249.090439	30.144066
259.076935	51.437981
261.087433	168.17868
261.09668	84.172592
262.095154	227.959915
265.121216	200.243362
276.080322	93.833649
278.098236	47.699554
289.088562	151.156647
290.096161	175.656586
292.10849	333.457367
293.082306	107.336945
302.092865	434.764709
305.078796	198.637299
318.088623	172.667923
318.098999	37.066776
320.104095	1094.87207
333.111969	172.387573
336.100708	62.354794
351.121918	135.051529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219492
PEPMASS=565.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121346-32-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1
INCHI=InChI=1S/C32H40N2O5S/c1-23(2)31-27-10-7-8-11-28(27)34(4)32(31)40(35,36)26-15-13-25(14-16-26)39-21-9-19-33(3)20-18-24-12-17-29(37-5)30(22-24)38-6/h7-8,10-17,22-23H,9,18-21H2,1-6H3
INCHIAUX=GCVFQRRBTCHIPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219492
SCANS=8009
42.034626	211.847504
43.042049	145.352493
45.03347	36.89397
57.033615	49.409458
58.065498	9851.044922
58.072693	173.446884
65.039375	54.840076
77.039772	377.796204
79.054398	1348.018311
79.060249	134.308609
80.290512	21.677847
84.08168	59.691597
86.095833	222.318253
91.054398	479.368195
93.06765	92.178276
103.054039	1065.304932
104.06221	58.232765
105.069695	4450.527832
105.078651	84.122337
105.083633	102.053223
107.048897	492.454132
107.086662	169.969147
109.063187	193.475037
117.070755	75.980301
118.041008	728.235107
120.053253	35.090324
120.057877	661.443359
121.064774	1104.732544
122.07354	205.463608
122.078247	89.504868
131.049683	386.316772
133.065125	3366.710205
133.074631	203.668518
134.931824	20.790142
134.985077	26.11079
135.043396	1554.820557
137.095978	352.367126
149.059479	209.346329
150.067856	13532.918945
150.079071	29.877356
150.981232	20.318064
157.085098	73.592812
158.096237	149.620529
164.083786	77.214333
165.020081	23.790907
165.075119	39.245792
165.091187	53991.253906
165.105331	404.008392
165.184937	38.299778
165.474548	22.150854
165.754761	11.010183
166.036148	31.407452
166.067413	26.613419
166.076736	59.396313
166.241898	17.666994
166.417374	16.523813
166.471252	22.554438
166.900314	24.041958
167.271835	11.065244
173.121811	113.332199
186.125458	218.580444
208.137283	173.84433
236.162888	126.65168
413.189575	3140.742676
565.217041	56.135242
565.272522	6768.964844
565.30249	51.829109
567.328735	23.372715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219493
PEPMASS=477.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219493
SCANS=8010
43.017902	291.952057
55.01786	369.198639
77.039986	298.571228
79.052185	76.44384
101.022812	429.862152
103.054642	2425.562256
104.025635	748.621643
105.045479	136.665756
105.069817	92.005478
117.034554	157.676712
123.044754	147.480835
123.997818	99.121918
131.04892	3060.533447
131.056229	279.013306
133.063385	108.704109
145.066177	115.608223
151.021072	189.797272
151.993256	597.747925
159.044403	7763.333496
159.056732	175.863464
159.062775	49.146137
177.054962	6222.574707
179.015915	177.432892
187.049667	671.490417
195.012299	82.497261
197.023376	120.23288
205.061508	834.69043
223.006042	1120.47583
225.021927	989.831543
227.018143	114.88356
237.057571	1001.580811
241.017029	2164.57959
265.053864	6289.175293
283.063599	11995.952148
283.08075	72.08493
285.060272	483.323517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219494
PEPMASS=499.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91541-18-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCS(=O)(=O)c2ccc(C(=O)CCC(=O)O)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C24H28O8S/c1-3-5-20-22(12-10-19(16(2)25)24(20)29)32-14-4-15-33(30,31)18-8-6-17(7-9-18)21(26)11-13-23(27)28/h6-10,12,29H,3-5,11,13-15H2,1-2H3,(H,27,28)
INCHIAUX=ZAKKEARLDPTRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219494
SCANS=8011
79.05304	38.044571
123.04113	98.966072
123.079597	128.12709
139.076538	101.483032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219495
PEPMASS=417.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pactimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
INCHI=InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
INCHIAUX=TXIIZHHIOHVWJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219495
SCANS=8012
39.023289	39.853405
41.038776	64.275696
57.044071	12.674562
57.070057	3709.934082
57.076252	246.810699
69.070175	24.79674
126.491409	43.426537
148.104736	30.708958
148.11113	30.46451
158.096588	58.888878
160.100571	289.199097
160.112778	73.537338
162.116547	162.636993
172.097839	114.897621
173.105209	328.198029
173.119995	62.006325
175.110504	65.586281
175.122986	684.880554
175.131699	55.91869
183.088257	23.744915
185.107971	390.744995
185.119492	20.700182
199.12294	160.641586
202.110611	96.019638
204.098907	55.405918
213.140594	131.218109
219.11116	585.592834
220.112366	38.211906
220.128296	100.899368
228.16214	21.035042
231.112396	544.964539
233.128479	1325.830078
241.172638	214.041214
243.112259	267.928162
244.120911	435.564301
244.136154	46.074821
246.172638	41.77459
257.12796	101.046967
258.135712	116.291618
258.226776	33.715275
259.181335	730.219482
271.140686	33.752571
273.231384	45.080894
274.240936	371.993408
284.225616	110.253777
285.158966	109.597618
286.166809	199.136932
287.248444	551.252258
288.231842	40.32962
288.255951	130.276184
289.192078	134.020554
297.230316	32.622021
303.171448	173.604034
304.178192	1590.693848
305.17215	82.351273
316.228882	93.287575
327.207977	29.704403
329.220123	32.33614
331.22937	81.370621
331.23877	297.351257
332.247009	1654.436523
333.263428	56.466003
342.231323	514.452026
343.237915	1333.086304
358.300476	153.580246
371.304535	348.334686
399.300018	4421.845703
399.323792	136.05722
399.33609	11.525149
417.311279	3540.889648
417.328827	34.212177
419.305328	58.04533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219496
PEPMASS=566.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-WRB543XRA8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(Cl)ccc(Oc2cccc(N(Cc3cc(OC(F)(F)C(F)F)ccc3)CC(O)C(F)(F)F)c2)c1
INCHI=InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3
INCHIAUX=VHSPKQAESIGBIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219496
SCANS=8013
53.034492	34.589119
77.039108	49.071228
80.049034	62.56876
83.028854	538.385498
83.034805	84.070656
91.05307	139.432144
104.048775	142.727615
106.042229	54.853107
107.04969	434.480499
109.044785	6421.206055
109.055672	146.673767
207.004562	35.967678
207.025574	104.319
207.042511	20905.947266
207.054932	155.219772
207.058609	154.75029
207.068466	43.762833
207.833145	13.05526
208.072403	38.673977
208.279434	20.666731
208.322433	12.910417
208.450134	15.674253
208.618393	26.616745
208.761322	27.850758
224.105942	54.33791
238.121368	77.481293
239.12558	38.281689
260.03949	23.492956
260.073547	96.063232
260.08374	5347.854492
260.107483	20.096981
261.105194	55.427708
262.081421	1841.189697
262.095581	149.554962
323.115021	43.002483
335.11087	29.715353
336.116028	53.892666
336.122009	34.124283
337.12616	65.426941
358.031921	25.49914
358.071289	37.856304
358.082123	470.262787
359.088165	2435.457764
360.077148	228.980652
361.085022	752.209534
361.10437	73.424484
372.096466	393.178223
448.126343	107.254768
453.111664	243.861847
566.132446	2113.639404
566.157166	23.123198
567.117371	42.090939
569.119629	36.847176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219497
PEPMASS=325.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219497
SCANS=8014
44.050755	40.508648
72.080894	1162.346558
236.080246	592.962646
254.090073	49.971088
295.118256	53.801781
325.163727	190.213593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219498
PEPMASS=341.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219498
SCANS=8015
58.272011	11.0
68.419075	11.0
193.103317	11.0
245.489304	11.0
479.948639	11.0
831.980835	11.0
947.678345	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219499
PEPMASS=303.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219499
SCANS=8016
42.034328	1162.881836
44.049946	909.702209
51.02367	92.25341
54.034653	95.804161
55.018017	5695.652344
56.026447	24.136883
56.049557	5554.28418
57.057297	717.99762
65.039001	90.677284
67.041222	71.125107
68.04911	225.970932
69.044563	410.470612
70.065208	1615.834351
72.071831	85.218208
72.080872	55517.832031
72.087944	26.590284
72.091286	967.032043
72.676384	21.480064
72.693176	43.748772
72.752968	20.36478
72.896652	21.4396
73.043701	17.338669
73.07814	308.232483
77.038429	1099.859863
80.05014	184.757385
81.045319	134.143936
82.064758	433.409973
83.060242	1017.621704
84.04348	117.374382
85.075783	130.643875
92.0504	220.898956
93.033463	94.318275
93.05719	186.574829
94.065605	716.006592
95.061188	131.03363
97.039673	66.921005
104.049942	1179.043945
106.06498	408.072357
108.047249	162.812546
109.038887	1071.311157
109.076012	384.344849
110.061653	158.272476
111.057281	235.072128
111.09269	143.696548
116.0476	72.99305
118.065369	986.259399
120.081017	363.831848
123.055321	123.523285
127.049362	29.668434
128.050217	109.803627
130.065384	470.835327
131.059967	104.801079
132.042023	59.968117
137.070724	2014.611816
139.08754	1138.567139
139.096344	85.365723
144.081223	67.474976
145.074936	176.852844
146.058762	82.275894
146.081329	70.907387
147.09198	549.452881
155.079956	50.493736
157.075058	39.738041
158.061874	364.934174
159.091171	252.591248
166.075699	188.560333
172.068726	58.780769
173.072662	185.025009
175.086212	246.674927
185.069717	85.650589
186.103149	113.722183
187.085861	266.161255
187.105698	14.061775
188.090851	189.17392
199.086502	331.767944
200.082809	158.431931
201.101974	333.691833
202.096664	1216.500488
204.114517	1756.769897
213.102478	75.66214
214.097229	656.015015
230.128372	1961.054932
232.10614	215.100021
240.112717	3588.566895
240.134567	28.26515
241.127655	69.361908
243.09761	55.236416
258.123413	1806.49646
303.180695	83.998131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219500
PEPMASS=555.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-663749 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1
INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)
INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219500
SCANS=8017
77.038422	296.287781
105.033531	668.789551
130.053162	188.769287
159.053986	102.665543
189.063889	331.699127
217.058746	103.070251
219.076828	202.2509
435.167603	1727.429199
475.156525	415.578705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219501
PEPMASS=533.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-663749 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1
INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)
INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219501
SCANS=8018
77.038643	336.223602
105.033562	4461.445312
105.044464	82.281967
113.0709	105.503761
119.048264	68.457695
130.052277	656.713745
132.042877	89.182892
133.054855	64.440392
157.038513	165.853683
159.051208	124.19503
160.063522	65.177124
161.071289	175.255463
188.058807	1337.4021
190.036072	56.631245
190.049133	175.301193
203.046051	148.10408
205.06221	287.300812
217.060654	1957.869507
247.070206	81.211052
265.098877	304.778473
267.113556	35.449947
285.125732	75.641068
295.108826	405.517639
377.158325	215.547348
405.157745	609.635559
407.170441	1305.265137
420.144318	75.600204
435.167053	10118.151367
454.178192	60.220676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219502
PEPMASS=528.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SL-870495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3
INCHIAUX=LPCUTEJHSDDQRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219502
SCANS=8019
55.054562	68.117981
78.033646	37.90873
79.054451	69.895882
84.079475	50.127529
86.096497	101.396111
98.09623	884.887573
106.065422	1072.338501
108.080894	41.200001
122.060478	106.56189
134.06189	69.861336
137.106613	34.334026
160.075714	53.952641
173.020737	2354.401611
178.122345	84.590118
191.154648	1691.822632
219.16185	222.018524
282.073151	75.937309
294.074493	51.214344
336.121155	91.899597
350.135406	282.2836
390.168701	105.564987
392.183838	1879.777344
435.228333	330.126953
435.23642	67.674889
528.281921	730.596619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219503
PEPMASS=550.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SL-870495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3
INCHIAUX=LPCUTEJHSDDQRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219503
SCANS=8020
106.06601	83.114204
191.153748	46.445892
550.261719	217.381409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219505
PEPMASS=340.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moguisteine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219505
SCANS=8022
43.018124	575.83667
44.980114	131.716431
56.049438	529.017822
61.011082	113.57682
64.772827	24.216711
67.04229	220.398926
67.054886	84.115364
73.009941	325.983307
74.006042	5080.227539
77.005577	1168.140869
77.03923	376.395691
84.047432	111.101349
91.052879	252.901886
94.041306	112.402161
99.986168	75.021027
100.021172	3363.9375
101.03109	213.821564
102.002319	106.646904
102.016197	59.82156
102.037285	10358.858398
103.035385	72.335854
104.034157	157.825333
107.049751	117.667923
109.065987	202.639893
112.040962	297.22049
121.064651	843.016724
128.01651	3686.129639
130.012192	202.038818
130.050385	405.511047
138.014267	274.325623
144.017609	101.681946
148.051163	125.402161
149.058838	482.675842
153.037582	412.776825
158.080948	292.878174
166.010468	258.242126
170.027145	1181.426514
181.029587	96.314827
190.053818	455.730408
216.070786	283.273315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219506
PEPMASS=362.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moguisteine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219506
SCANS=8023
58.887474	11.0
88.346138	11.0
171.52446	11.0
173.052048	83.0
193.071396	150.0
238.048447	92.0
248.070053	136.0
291.08493	114.0
362.103363	261.0
808.304626	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219507
PEPMASS=530.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO 1016 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219507
SCANS=8024
170.043243	53.84214
264.088928	42.379368
403.031067	56.58049
530.070679	95.336067
532.073181	52.925545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219508
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO 1016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219508
SCANS=8025
39.023624	129.955322
41.038368	69.168404
56.050411	92.829384
65.038704	282.68277
67.054115	5110.106445
77.038528	313.323914
84.044533	3461.155518
84.052795	46.790333
85.02813	154.411133
95.04895	1083.213745
102.05484	1514.69873
102.060394	114.76635
105.033432	1762.400513
112.074631	62.347775
130.049942	2051.058594
130.059311	149.367218
148.060333	2849.966797
188.950409	1157.385498
190.947342	151.117996
224.092728	125.178322
242.102264	2213.120361
266.996552	1059.691162
268.993378	354.857361
333.043182	289.934479
335.039001	184.626343
361.040558	109.643906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219509
PEPMASS=528.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SL-870495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3
INCHIAUX=LPCUTEJHSDDQRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219509
SCANS=8026
43.016682	29.49852
44.04937	60.37619
55.055386	113.683304
57.070026	126.278519
58.064823	192.342407
74.06015	66.466606
75.209267	13.338779
78.034225	64.199898
79.054543	112.801857
80.04924	14.196056
81.070259	20.511299
83.072159	56.472229
84.080147	157.566971
84.085464	15.338913
86.096481	354.291687
86.104256	16.786064
94.065399	97.70179
98.096161	1726.745239
98.101974	22.603304
106.064819	2866.033447
106.073433	65.488808
108.081421	29.147598
120.044495	26.934158
122.059547	77.543434
134.059326	151.852493
137.106049	80.266647
145.024948	167.506607
149.106125	114.823364
162.090179	100.488976
163.037994	18.629862
163.098862	140.677277
163.114105	13.311845
173.020432	5880.510254
173.032898	226.078918
173.136963	10.415065
176.106491	73.992294
178.122559	231.029572
189.139145	67.753212
191.153732	4607.10498
191.162064	51.654457
191.190994	10.557449
218.152939	233.079193
218.163651	31.467915
220.170074	37.923004
270.109802	106.189407
282.069122	16.821157
282.07486	97.423027
294.076416	86.553001
336.121582	194.727402
350.123962	31.288853
350.131165	113.448189
350.137421	457.906403
350.143799	12.655367
362.170624	106.796532
362.182617	10.958514
390.168365	203.676498
391.952087	10.836479
392.140472	16.246983
392.18335	4158.656738
392.223755	10.753814
394.178925	10.840645
404.209167	24.033318
435.225464	1012.974365
472.226807	15.39999
508.276672	16.018625
528.283325	2814.277832
528.302673	47.483181
529.26825	21.170513
529.271484	49.329926
529.292542	174.535599
529.315063	26.975739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219510
PEPMASS=417.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pactimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
INCHI=InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
INCHIAUX=TXIIZHHIOHVWJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219510
SCANS=8027
39.023037	123.716072
41.039146	95.544189
56.920143	44.937645
57.069794	5626.27832
57.076275	250.311417
150.113449	14.87895
158.098541	62.00539
159.094055	102.256073
159.101852	100.142754
160.099136	252.056671
161.10672	252.462845
171.090225	164.888733
172.103714	33.348328
173.106445	464.652649
175.122665	1494.751831
185.108429	844.309143
185.120575	36.222893
198.1138	106.869926
199.121262	234.605911
199.132767	35.138248
201.103134	68.824707
204.101166	99.670349
212.131195	15.081756
213.135208	143.966187
213.142548	28.616064
218.118713	95.808846
219.112564	621.734558
220.1203	634.105896
221.137772	46.169167
231.113007	955.213135
233.129059	2416.039795
234.126297	62.995979
241.169342	109.115654
243.112396	472.574371
244.120361	1201.395996
245.119354	170.674301
257.129181	179.999619
257.137604	77.88327
257.168732	34.717037
259.179962	1234.927612
271.14679	59.307739
273.233521	36.340519
274.230652	58.93367
274.240814	574.8573
284.224457	76.751678
285.15918	133.951492
286.164185	185.179031
287.247223	961.328979
288.231476	153.868149
289.188782	168.872635
297.234314	40.569965
304.176971	2456.229248
305.174408	101.569046
315.206329	71.930008
315.217499	70.268028
316.228394	143.064529
328.213623	98.158173
331.234985	108.166222
331.239899	369.357727
332.219025	17.739374
332.244995	3060.309814
332.274017	50.067314
334.257996	134.246124
342.228455	690.560181
343.239716	2142.382324
343.251221	43.28075
358.298676	252.021378
371.304779	1274.238037
399.30014	6361.717773
399.355072	30.459057
399.371765	21.950613
417.311218	6531.144043
417.333038	180.201401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219511
PEPMASS=303.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219511
SCANS=8028
42.033947	1373.301758
44.049667	1589.242554
55.017902	9137.679688
56.029324	137.21376
56.049355	10477.5
56.056435	152.733658
58.064865	190.245956
65.039825	195.198761
68.049103	177.150375
69.044548	1073.336792
69.057846	101.410316
70.064682	1913.863281
72.020172	112.35553
72.032104	50.627274
72.051689	187.78624
72.07444	41.837833
72.08094	97396.960938
72.090553	2055.015625
72.155151	69.011795
72.326859	238.260956
72.332512	223.018204
72.398621	31.719656
72.646545	56.907619
72.808556	85.141769
73.076981	353.096588
77.038376	1278.430542
80.049507	284.223358
82.030052	158.881821
82.064552	505.53598
83.060493	2774.363525
83.069923	91.372726
84.045143	110.205162
85.076347	156.300735
91.054367	250.792648
93.056595	213.549988
94.064957	1435.356445
96.042473	128.02359
96.05719	121.430717
103.053749	203.014999
104.049019	1712.4646
106.064804	815.461731
108.044289	332.712067
109.039658	1906.730225
109.07547	671.892395
110.059799	134.436111
111.055962	407.148163
111.089897	121.870026
118.065186	1646.309814
120.07972	322.159973
121.040192	403.423126
123.055695	157.97641
127.048515	219.714264
130.065277	793.909607
131.06134	121.574684
132.043015	325.36734
133.073792	250.156769
137.070938	3411.553711
139.08606	1307.725464
144.080292	465.373718
146.061508	564.772095
147.092072	1033.706665
149.072296	109.673462
156.069916	106.225555
158.059845	836.618225
159.091064	269.526306
173.071701	333.60788
174.075562	57.502701
175.085999	385.046204
188.090317	140.743256
199.089615	280.107391
201.10289	1131.496582
202.098343	1503.370605
204.113052	2713.9104
212.115189	50.465107
213.103867	101.230957
214.097778	1601.600098
216.113327	265.294739
217.095123	86.410316
230.129593	2889.673828
232.10849	379.22876
240.113388	7446.733398
258.124756	3209.296143
303.182434	68.78624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219512
PEPMASS=555.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-663749 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1
INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)
INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219512
SCANS=8029
77.039413	85.748909
105.032898	783.382812
188.057236	222.677628
217.061874	123.375015
227.041595	143.283981
435.166077	1274.660645
436.514191	25.222582
445.148041	504.871765
475.160553	288.985748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219513
PEPMASS=533.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-663749 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1
INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)
INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219513
SCANS=8030
77.0382	641.75592
105.032867	6800.583496
105.045242	41.810177
120.045143	146.753311
130.052383	1406.004761
133.073853	60.281746
146.045532	97.676361
148.075867	208.684906
159.053772	527.542603
162.05452	98.132965
171.090576	69.414711
174.089844	275.796906
175.051453	100.413002
188.034042	79.43309
188.057632	2161.209229
189.101624	102.924751
190.047867	62.528431
202.037491	114.300133
203.117737	258.018372
205.061554	300.156311
217.061325	2678.561523
219.077225	1168.774414
245.055832	120.698158
265.095764	209.942291
293.09201	287.357239
295.108673	402.199432
295.120056	88.774261
315.039062	82.52758
324.476532	30.811886
377.160309	399.29068
379.14328	73.622063
405.156494	1229.477417
407.171814	1420.70813
423.160736	168.691437
435.16629	15359.481445
436.205353	84.340317
436.256409	41.018383
436.559082	52.20821
453.181915	441.604279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219514
PEPMASS=340.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moguisteine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219514
SCANS=8031
26.216019	17.554365
39.023842	29.133434
41.037056	13.588598
42.033875	29.395084
43.01815	217.769363
43.055042	46.22229
44.050854	33.363205
44.979431	155.097687
44.983646	19.606596
45.033981	31.47156
56.049366	523.878296
57.034252	12.20043
58.994915	243.440018
59.005268	22.679613
61.009239	18.310421
65.038193	88.03315
67.042603	112.62664
67.053864	21.411489
68.996849	98.159782
69.033035	19.677164
70.02774	72.790726
71.989883	78.27742
73.010201	79.816544
74.005745	3682.983643
74.012459	68.641289
75.83165	11.415741
76.001183	75.655052
76.020966	65.653664
77.005104	808.962646
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79.001595	14.596654
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84.042984	33.564598
85.009987	27.483442
86.007477	13.219076
86.023529	159.842422
87.008827	66.576942
88.021126	19.991331
89.589943	10.619542
91.054329	239.564178
91.064499	15.797298
94.043938	39.698952
95.048805	162.404343
95.084671	13.804457
97.0662	25.537664
99.045631	10.825087
99.984497	83.500725
100.021271	2222.474121
100.029388	32.783066
102.000534	96.917572
102.03688	6962.360352
102.045929	60.500408
102.05011	36.206684
102.658165	11.396852
104.016594	16.37509
104.033112	201.974609
105.068695	16.466942
107.047958	193.02861
107.096428	11.3417
109.063583	280.841705
109.06884	29.253784
112.039558	192.628876
113.059326	33.514217
114.098572	16.623129
115.040161	13.674544
121.064362	566.337402
121.074554	23.196512
123.04493	23.734098
123.079262	31.93354
128.016083	2354.896484
128.025482	12.174948
129.000229	27.238642
130.011383	114.175392
130.049957	107.60656
130.057587	17.477531
133.029663	18.969772
135.04361	13.070942
137.005447	54.055058
137.059799	27.68936
137.094635	29.390131
138.012177	257.43399
144.010391	57.180759
144.064484	26.340723
146.024216	17.929399
148.049881	10.79283
149.060867	164.759247
150.013702	20.214491
153.036575	186.518219
153.040634	38.048748
158.080078	106.226204
165.090393	10.263364
166.00737	66.564629
170.026901	757.910278
181.031265	123.925629
190.052444	196.563797
203.140152	17.933445
216.068893	170.246262
216.077881	26.671919
217.075592	21.465101
283.111298	12.019532
1214.193359	17.139103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219515
PEPMASS=378.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moguisteine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219515
SCANS=8032
38.962822	467.258606
38.965237	171.620697
43.018147	85.20475
95.086784	42.659245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219517
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO 1016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219517
SCANS=8034
39.023285	76.768623
41.03899	43.196239
56.049286	85.982483
65.039185	315.253143
67.043495	44.911732
67.0541	5671.203125
67.059738	146.314117
77.038971	294.800781
84.044312	3786.51001
84.052155	126.822533
85.028381	170.307388
95.048866	909.230652
102.055092	1554.291016
105.03315	2773.023438
130.049271	2816.919678
130.057388	45.071541
148.060547	2568.787109
188.950317	808.409302
190.947083	213.480042
196.098328	117.159981
224.09259	113.115059
242.103134	2591.412109
256.996582	36.475945
266.997192	821.873596
268.994965	575.219421
333.044098	451.454071
335.041595	177.803391
361.040375	156.635117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219518
PEPMASS=528.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SL-870495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1ccccc1N(CCCCN(C)CCc1cnccc1)C(=O)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C30H36F3N3O2/c1-23(2)22-38-28-14-5-4-13-27(28)36(29(37)25-11-8-12-26(20-25)30(31,32)33)18-7-6-17-35(3)19-15-24-10-9-16-34-21-24/h4-5,8-14,16,20-21,23H,6-7,15,17-19,22H2,1-3H3
INCHIAUX=LPCUTEJHSDDQRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219518
SCANS=8035
44.04974	44.935284
55.053982	92.918541
57.069706	18.456909
58.064926	131.317673
68.048935	57.484974
77.038177	26.919416
78.034286	68.189552
79.053612	72.213875
83.072792	15.610693
84.080368	138.718109
86.094498	47.990288
86.096664	169.05304
93.056923	23.61261
94.066032	47.050652
96.081184	16.687279
97.064034	23.717915
98.095917	1175.226929
98.102959	32.181129
106.064774	2019.08374
106.070534	46.601639
106.076904	10.630589
108.081909	27.151588
120.04438	21.055515
122.060097	46.03096
125.019691	16.633099
134.059952	97.149124
137.106796	50.995861
145.025482	194.108139
147.114761	17.490499
149.106247	55.062622
162.090149	51.104946
163.034317	38.582638
163.098038	57.19418
173.020294	4236.73584
173.030579	190.584396
173.036469	10.484278
173.044632	18.858953
174.028854	24.424368
176.106674	83.800056
178.122406	112.604614
189.136459	10.781734
191.153854	2933.673828
191.166641	32.693649
191.178818	23.645628
202.122986	14.020762
218.149261	20.070805
218.155991	86.327026
219.159821	113.434921
263.216766	12.913754
264.062225	15.067286
270.110321	87.890007
282.074066	96.425789
294.071289	17.29357
294.077209	26.692772
336.118317	101.552757
336.124634	37.998806
350.136902	483.009369
350.156097	14.430828
351.143677	25.283733
351.150909	18.367107
362.166077	13.456994
362.172729	58.984489
390.16095	16.296299
390.16629	66.421318
392.182678	2857.894287
392.206055	39.836494
392.211395	10.644361
392.238251	14.253743
393.192322	16.726065
394.182709	28.230453
394.193756	24.066729
394.207611	13.827353
435.212341	11.361274
435.225677	782.08136
435.246521	14.704506
436.224548	123.204758
528.264954	15.870919
528.282532	2152.092041
528.304138	50.897842
528.31073	10.053448
529.276123	29.883547
529.290344	41.885513
529.3172	18.245094
530.299438	30.723978
530.32074	10.440839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219519
PEPMASS=417.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pactimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21
INCHI=InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
INCHIAUX=TXIIZHHIOHVWJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219519
SCANS=8036
24.917862	11.153426
26.476278	59.333488
41.039043	238.81366
55.05592	16.482512
57.069744	6015.195801
57.077541	237.926529
121.101448	83.310921
145.075577	76.575958
147.104965	107.145241
158.096542	135.157043
160.098953	319.94986
160.105484	115.583656
160.112259	185.135696
162.115189	65.477188
173.107712	465.704254
175.122284	1037.558716
175.131287	61.664864
183.092621	103.612251
185.106857	679.271729
191.116943	66.404007
198.116959	111.699593
204.088669	117.251785
213.139389	148.107224
219.112961	948.850586
221.127686	303.721039
229.097748	69.921814
231.112991	886.83429
233.128433	2549.090332
234.321472	15.131478
241.168076	222.468567
243.113968	307.436646
244.120163	1044.933228
246.138412	42.003479
246.177856	39.231831
257.127686	188.083221
257.13623	51.445522
258.137024	418.628174
259.179565	969.781555
273.22818	72.274391
274.236237	509.511963
274.247803	192.731995
284.223114	347.868805
286.165405	277.161926
287.1745	567.26355
287.248108	983.941711
288.232117	169.258545
289.189331	140.626862
297.229095	94.936867
304.178009	2171.994385
305.191986	220.460129
316.225922	233.307938
326.212738	47.069756
328.219574	71.477806
331.238434	429.571533
332.244781	2702.314453
342.23053	546.342224
343.23642	2204.655518
358.299011	308.534607
371.30603	1347.675537
399.299988	7259.537109
399.316895	88.26429
417.294037	82.957771
417.310822	6960.900879
417.335205	41.606453
418.744202	23.066599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219520
PEPMASS=303.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219520
SCANS=8037
42.033585	992.702209
44.049507	1637.316528
54.034069	276.403839
55.017891	7989.333008
56.049225	5925.019043
57.056732	681.718384
65.037445	130.087753
67.054871	112.140305
68.049561	121.701851
69.044205	930.631836
70.064697	2285.983643
70.072105	79.245598
72.063461	127.736801
72.080734	78874.65625
72.090698	1309.86084
72.312157	44.01754
72.333107	73.131195
72.517189	27.736797
72.794472	38.0
72.936707	20.491199
73.055588	34.087757
73.102325	31.684248
77.03862	1784.053711
80.049744	314.339264
82.065353	744.351257
83.060341	1720.790039
84.083664	75.719322
85.074974	488.158112
92.04763	231.280991
93.031677	114.596489
93.056435	313.105621
94.064491	768.631592
95.057976	84.491264
96.067162	242.403641
96.080223	189.192978
97.038727	172.964981
97.074257	83.736862
104.048759	1355.457153
106.064705	653.850525
109.039047	1872.0177
109.075188	463.228638
110.060989	188.807205
111.055573	721.995178
118.064789	1321.029785
120.080666	719.96582
128.049698	71.385902
130.066757	263.456177
132.044083	254.578766
137.070908	2763.544922
139.050125	86.631569
139.086472	1504.156616
139.098648	86.578957
145.039398	114.245598
145.075745	144.596436
147.054398	41.473595
147.091309	502.824158
155.080704	123.561417
156.0802	71.070282
158.059998	658.192871
159.092041	383.825012
173.071381	272.543762
175.085876	230.193176
186.103348	97.491196
187.087006	535.947205
199.087112	249.524292
200.081741	192.245468
201.102081	525.911316
202.096725	1352.052612
204.113205	1593.679077
214.097824	1005.560608
216.113724	150.526154
230.128189	2282.206787
240.113174	5089.145508
258.123016	2784.488037
258.142975	137.701721
303.183929	129.070084
1264.229004	10.596493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219521
PEPMASS=325.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aminopropylon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C(C)N(C)C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C16H22N4O2/c1-11-14(17-15(21)12(2)18(3)4)16(22)20(19(11)5)13-9-7-6-8-10-13/h6-10,12H,1-5H3,(H,17,21)
INCHIAUX=UQNCVOXEVRELFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219521
SCANS=8038
70.064499	108.116997
72.08033	792.160889
236.078796	752.25293
254.09285	71.268562
265.083435	79.743896
325.163666	213.240082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219522
PEPMASS=533.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-663749 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)cn(COP(=O)(O)O)c2c(OC)nc1
INCHI=InChI=1S/C23H25N4O9P/c1-34-17-12-24-21(35-2)19-18(17)16(13-27(19)14-36-37(31,32)33)20(28)23(30)26-10-8-25(9-11-26)22(29)15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H2,31,32,33)
INCHIAUX=XRPBBDPLUJBGJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219522
SCANS=8039
77.038391	595.553528
104.049065	258.812469
105.033508	5929.843262
130.052094	1311.56665
132.04454	224.851791
132.068161	325.978821
158.047165	80.543861
159.055267	752.350891
161.069458	415.713226
174.090546	107.051422
175.047928	159.875992
188.057663	2536.816406
189.079666	88.565033
190.035858	226.063522
190.049942	198.694504
191.080032	93.978828
203.117935	250.424454
204.052322	82.872963
205.06044	481.427063
217.06015	2766.681641
219.076172	868.02417
263.08371	55.537807
265.095062	508.63324
295.106812	853.243042
315.033386	121.498489
375.144592	92.102837
377.159241	565.178467
393.151703	76.516632
405.155029	880.230713
407.171631	1356.031738
420.148895	105.622498
435.166016	15750.389648
435.192474	252.053345
435.21701	11.504537
453.177094	84.930435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219523
PEPMASS=340.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moguisteine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
INCHI=InChI=1S/C16H21NO5S/c1-3-21-16(19)10-14(18)17-8-9-23-15(17)11-22-13-7-5-4-6-12(13)20-2/h4-7,15H,3,8-11H2,1-2H3
INCHIAUX=WSYVIAQNTFPTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219523
SCANS=8040
21.01363	20.876806
41.03841	58.473103
42.58033	24.403715
43.017853	210.480621
44.012032	15.157809
44.048977	135.734604
44.979343	271.082306
45.030106	23.110155
45.033806	11.898969
46.039001	30.064751
46.993851	11.376813
55.017471	63.979034
56.012726	37.228992
56.049099	692.035645
56.058006	30.228752
58.99427	160.402115
58.998257	54.456627
61.008369	12.619254
61.011494	47.383785
65.038223	82.054924
67.041473	193.033234
67.05455	63.647957
68.013809	32.177849
68.996773	210.180145
70.029846	101.357872
71.989265	121.551117
71.994484	33.542789
73.010277	217.95787
74.005547	6154.588867
74.017342	84.089615
75.004456	73.674797
76.001266	240.279907
76.020805	91.371391
77.005302	1284.991577
77.01178	44.488621
77.038246	441.375763
79.000076	83.757484
79.053841	84.647934
81.069092	43.362259
82.028564	19.103699
84.044701	59.749916
85.009056	16.133583
86.006073	45.981373
86.023705	84.020737
87.006378	82.450073
91.053894	388.51416
93.033897	47.880436
93.073502	24.780643
94.04187	178.349228
95.086418	40.763866
99.038101	26.540482
99.98436	77.310402
100.021049	4344.794922
100.028809	50.872116
101.028481	168.366913
101.058777	16.035328
101.967308	11.836755
101.98513	21.990952
102.000153	101.872879
102.015129	84.773911
102.03672	11793.766602
102.046951	134.619934
102.051262	21.876074
102.057793	28.627522
102.099113	10.680578
102.935234	12.337047
104.015244	79.590385
104.03244	351.190918
106.040833	31.253862
107.049469	336.011932
108.059135	37.337593
109.064209	429.453064
109.099197	24.774933
112.038818	376.922455
115.038826	165.186722
119.08754	24.988602
121.009964	62.526066
121.064224	965.601929
122.079933	16.064571
123.080376	21.303879
128.016113	4271.078613
128.026138	95.199745
128.999802	31.157806
130.011871	103.917694
130.049286	257.292786
137.005173	177.517654
137.095001	36.236233
138.010239	39.477917
138.01355	490.977142
140.006088	38.562775
142.0327	36.965637
144.010666	81.659302
144.064667	24.190308
148.050934	120.842262
149.005585	20.090872
149.058304	273.523102
150.014023	54.197044
153.036896	230.784561
155.03273	16.792856
158.080673	274.927643
166.002441	43.812801
166.007736	99.260605
170.026596	1207.250244
170.038223	23.219318
171.495926	12.106632
181.031555	231.53656
181.084137	18.680943
188.040741	79.673248
190.052612	418.41626
216.068817	237.198868
1012.464111	13.99001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219525
PEPMASS=530.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO 1016 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219525
SCANS=8042
91.054634	20.254309
111.079979	62.386234
123.079994	115.040977
170.042786	39.079433
530.074158	57.184761
531.082947	60.038113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219526
PEPMASS=508.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO 1016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C1CCC(Oc2c(Cl)c(Cl)c(C(=O)c3ccccc3)cc2)C1)C(=O)O
INCHI=InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)
INCHIAUX=LIZCUFJOLZTAKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219526
SCANS=8043
41.038185	27.650602
56.04818	94.523735
65.038216	103.462051
67.054001	4899.973145
67.062813	53.25185
77.037178	370.013824
84.044014	4627.121094
84.052765	76.21624
95.048592	898.406494
102.054451	2207.71875
105.033318	2427.538574
130.049515	3102.422607
130.066406	17.752645
131.03421	31.859421
148.060165	2565.572021
149.423126	10.90234
188.950806	1037.519653
190.947891	110.790756
196.0961	210.933365
224.089752	144.011124
236.988205	44.730694
242.102463	2360.716064
266.99765	1216.959595
268.993408	366.805237
277.141479	31.036678
333.046478	356.765442
335.034485	39.518936
335.055298	30.871668
361.039551	96.591072
363.038971	54.390202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219527
PEPMASS=430.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1
INCHI=InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)
INCHIAUX=DKWNMCUOEDMMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219527
SCANS=8044
55.054214	49.723129
56.04882	213.96701
60.045105	200.701584
67.053963	369.307526
69.03299	85.814308
76.039131	1136.111694
84.043457	49.864952
86.059654	76.353294
88.038513	427.112579
88.581566	15.868239
94.075958	119.229576
95.085403	3823.592773
106.06501	347.22757
111.102119	47.818584
116.047844	225.315552
124.111923	372.918182
131.060837	107.137108
133.074661	421.613312
143.061264	101.01709
148.086639	1911.942139
149.093872	83.132408
150.103363	200.7285
160.085251	29.943455
170.117493	2931.427734
171.090027	97.263748
176.082336	160.065323
176.118835	366.152679
187.087616	181.865005
188.114899	51.344563
204.113068	614.6651
216.11412	433.693787
216.12384	48.042439
229.115891	51.495724
233.139572	5685.418945
233.151337	62.315407
245.13916	267.467529
261.134308	298.060669
373.241425	60.208817
384.235901	87.285255
430.242035	553.22876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219528
PEPMASS=532.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=harringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3
INCHIAUX=HAVJATCHLFRDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219528
SCANS=8045
41.038742	95.918739
44.050457	107.538246
55.01881	104.954124
56.049942	135.781326
58.065498	92.179047
59.049252	833.388306
60.044086	111.269028
68.049393	141.538635
69.069832	956.286255
70.065193	333.274963
80.057121	107.890175
83.049492	63.289661
83.071625	45.301384
85.064629	411.844635
90.809105	59.438099
91.053497	225.138321
93.070168	904.215576
94.064262	326.714172
95.084381	48.722034
97.064651	898.879211
100.076393	181.810852
101.024094	77.18959
103.053619	221.570496
105.070107	121.865074
108.080818	93.334206
109.064384	806.759216
110.059341	146.435654
115.055092	215.969925
120.080322	470.837189
121.063797	525.808472
123.07959	529.708496
125.058983	104.391701
126.091499	771.97345
131.046921	83.769394
135.044083	284.065216
138.091049	60.25481
139.073776	197.135498
141.069168	260.207245
143.049149	220.450302
145.065994	88.659584
149.05809	406.140533
150.090988	3890.656982
153.069977	144.652435
159.046356	235.56369
161.059708	362.077362
163.101852	122.428505
165.069153	79.324333
170.057373	133.529449
171.101562	263.443176
173.059723	569.679016
173.074768	12.194004
174.053482	45.231083
176.07019	1054.71582
181.063309	102.03672
185.057724	90.885612
191.08371	88.129921
195.080002	138.703384
197.093719	130.764511
199.062714	68.571365
199.072617	103.330154
200.070679	99.65377
202.083221	181.070526
208.111221	118.414047
209.089935	83.806694
211.074768	195.475952
215.07048	515.819153
220.084518	115.402565
223.076019	527.919556
223.111038	265.931763
225.094208	77.847969
226.085571	1095.746582
227.092987	2365.616699
229.083694	478.906372
229.10907	918.532104
236.108505	203.667038
237.090561	155.986481
238.087051	163.995941
238.113876	102.723434
239.105225	80.479492
240.101593	661.286194
240.136993	83.783379
241.084244	124.512917
249.088486	190.925873
251.095886	127.29805
251.106995	1217.56189
253.085495	738.592041
253.109711	499.241425
255.101181	666.812561
255.118225	100.364738
266.116272	2967.177246
267.105804	54.385559
268.100098	78.119858
270.113068	716.937927
281.117157	617.159485
283.120453	430.464569
284.127808	2596.745117
296.127533	329.608093
298.144012	34730.234375
298.161774	153.456375
316.153717	2429.751465
458.212921	87.422462
530.239563	20.044909
532.249268	36.026638
532.255005	6673.909668
533.28125	107.064995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219529
PEPMASS=386.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3MU7EQ8FN4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1
INCHI=InChI=1S/C15H19N3O3S3/c1-18(2)7-11-3-4-12(21-11)8-22-6-5-16-15-13-9-23-10-14(13)24(19,20)17-15/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
INCHIAUX=CPQCBGMVDITBNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219529
SCANS=8046
42.034706	65.23056
44.047848	94.424072
44.980175	466.950653
46.0648	271.701202
53.038334	398.610779
58.028526	98.77327
58.960674	658.445923
61.010605	74.196373
64.018211	868.999329
65.038727	240.465576
67.053757	142.384674
68.012917	381.718109
75.013153	151.583496
76.951103	1494.562744
76.959145	89.43634
78.946159	51.524208
80.011246	148.990814
80.050072	74.302017
81.033226	14741.575195
81.044113	112.928085
82.062881	35.996861
83.049011	939.043335
88.967995	71.43251
94.041191	965.457031
95.048904	11184.555664
95.060669	142.089386
95.065147	44.002216
95.073616	42.051273
95.989166	100.359619
97.010139	504.17923
98.00515	110.056099
99.027016	256.522064
101.02346	59.309338
106.963608	66.520889
107.053871	72.873146
107.990021	1314.691162
108.043266	54.841702
109.053192	246.969437
109.984825	38.318062
110.006004	138.281235
115.972427	68.343445
116.962296	60.637299
122.005165	101.847893
122.061119	94.471466
123.068306	56.592003
123.985085	4809.187988
124.981712	112.87973
125.005386	24295.564453
125.020897	163.706985
125.09539	24.070602
125.496605	21.269384
125.796928	36.950199
125.884651	23.73181
125.980461	174.315384
127.000816	334.272369
127.021225	6808.049316
127.034004	58.909813
127.980911	105.489349
128.962524	37.043262
129.016571	165.122101
134.006561	505.29248
135.995895	1572.09021
136.07399	120.435333
136.974304	2336.195312
137.016617	124.29686
139.963348	136.327271
140.029312	76.93576
141.978394	183.128403
142.960526	51.883186
152.036499	56.552338
153.03685	285.255402
154.985214	131.939331
155.957291	341.009674
157.974396	47.847412
168.04863	68.223892
169.052872	177.317017
169.975418	105.531151
171.952103	10108.820312
171.969559	44.454941
172.946152	109.148911
173.948425	456.54126
187.9832	335.290802
189.962311	1461.417358
191.958298	50.357098
214.994278	10957.454102
215.012009	96.112953
215.988037	148.126663
216.979736	42.605824
216.990799	486.864532
230.960922	216.647018
246.965546	158.466278
248.967331	39.705765
253.991302	74.061295
258.966431	1275.588745
260.963074	117.601387
281.004791	1222.899658
340.993073	34.397778
341.007721	6513.611816
341.02887	77.180717
343.00412	213.543442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219530
PEPMASS=332.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749811 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C14H25N3O4S/c1-5-20-12(19)7-6-11-13(17-22-16-11)21-9-10(18)8-15-14(2,3)4/h10,15,18H,5-9H2,1-4H3
INCHIAUX=ZDAMCEAKEURWAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219530
SCANS=8047
39.022293	59.551418
41.038666	203.706207
42.033722	66.247192
44.048748	243.158035
47.991482	103.622314
56.049694	14422.138672
56.056168	97.553062
56.653519	15.642437
57.033665	508.699463
57.069977	4893.899414
57.075523	123.383636
58.995533	152.636276
59.990433	171.904922
62.005543	132.992645
69.00074	30.928722
72.044479	196.264252
74.006111	172.361771
74.060074	9664.982422
74.069016	242.882065
81.056618	255.929794
86.005615	649.190063
100.038498	383.034546
101.018532	131.192688
104.015999	499.358093
111.986282	398.531891
112.020126	87.128891
114.994606	124.473389
129.011734	8903.759766
129.018555	260.440399
129.993118	131.283112
132.011017	1140.280884
141.010269	160.022064
155.02771	306.811676
156.022293	92.09082
157.006592	7162.56543
158.003128	80.049774
160.043961	165.103592
165.064621	110.734558
183.021835	810.697998
185.037308	136.553421
203.047775	758.242737
212.048172	393.905884
213.032333	4034.053711
215.028427	17.358057
229.067078	64.835075
230.059128	4447.945312
231.042969	57.241409
232.054565	117.809067
258.089905	2211.118896
259.074463	4094.473877
276.100861	6040.740234
332.164978	118.444351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219531
PEPMASS=400.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794483 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1
INCHI=InChI=1S/C21H29N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H2,22,23,24)
INCHIAUX=IKQVBHDWLBYMGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219531
SCANS=8048
39.024693	61.197475
41.038483	58.23769
42.036572	74.93618
44.048161	57.554451
55.054276	6383.854004
55.064068	24.741796
68.051895	38.248566
70.06546	609.621887
83.085602	6785.25
83.093765	46.989151
85.077087	62.145756
111.078453	21.90424
150.127335	44.611576
154.122513	438.091461
203.093704	90.646172
204.076431	78.269173
205.072876	153.248688
221.101685	1134.377197
231.084839	246.199768
232.097733	171.486526
245.102158	155.646835
247.119247	2166.111572
275.137024	80.069489
288.139404	30.504023
288.145752	1488.919067
288.154114	148.725372
289.13858	23.113239
290.160919	12919.360352
290.180573	38.05328
290.201263	23.52231
291.152588	23.220003
382.223358	373.50708
400.233521	5736.76123
400.261169	62.168476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219532
PEPMASS=365.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NC-2100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1
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INCHIAUX=AZKFGOQRYCSQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219532
SCANS=8049
22.941713	70.0
37.372227	11.0
37.698425	113.0
53.897335	41.0
57.92363	90.0
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104.048546	80.0
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158.059555	1099.84082
217.310394	105.0
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287.047394	80.0
294.095398	249.0
305.031982	11.0
337.103241	221.0
365.094177	577.0
374.441833	11.0
1092.517578	11.0
1211.634766	11.0
1255.236816	102.0
1269.158569	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219533
PEPMASS=496.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C31H33N3O3/c1-2-37-30(36)31(25-9-4-3-5-10-25)17-20-34(21-18-31)19-16-23-12-14-26(15-13-23)32-29(35)28-22-24-8-6-7-11-27(24)33-28/h3-15,22,33H,2,16-21H2,1H3,(H,32,35)
INCHIAUX=BAAOYUCDQRXYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219533
SCANS=8050
56.04961	102.794388
77.038971	251.095154
78.043556	31.865913
79.05545	91.188766
80.049408	73.603203
89.039062	189.969757
91.044312	18.058363
91.055	306.092072
92.05761	20.53438
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103.053955	1149.610352
116.049332	303.234314
118.065094	2030.196533
118.078163	61.279343
119.071709	204.407272
119.991592	35.588898
120.01152	36.876732
120.071671	61.314346
120.080788	79620.929688
120.089684	24.527004
120.094009	1191.895508
120.185692	39.534416
120.255684	21.549664
120.397041	85.38707
120.404861	78.73764
120.500259	27.774076
120.608238	20.421774
120.776497	21.466717
120.791	46.788677
120.806305	10.778536
120.919624	12.508657
120.963188	22.106834
120.978821	19.124268
120.986275	34.765591
121.01342	11.713964
121.040146	19.03797
121.066063	172.114594
121.077438	131.780426
121.105148	38.387112
121.118782	27.42445
121.140976	16.180176
121.248764	23.346212
121.345131	16.489796
121.456528	14.827047
122.233955	23.558872
128.049698	600.290527
128.057724	67.450943
130.004517	29.762018
130.06517	98.748589
131.085861	126.887413
143.084671	42.166306
144.044327	3128.679199
144.054016	21.480631
145.041779	28.484669
146.060349	574.541382
160.111237	238.373276
232.132355	47.062904
234.150192	139.652344
235.121597	56.894192
235.152115	45.829273
246.147644	548.583862
248.093719	107.464943
260.162445	112.205704
261.168549	104.921844
263.118317	4194.37207
279.18338	378.314392
280.188232	123.244064
280.193756	31.064938
291.14917	47.819164
292.144348	60.442928
305.147217	81.427124
305.166229	91.371895
307.17865	95.697105
325.193176	45.885651
332.173187	56.605072
353.223175	2252.945312
354.236237	16.273201
379.196869	116.497177
422.222626	2692.614258
422.249146	82.419312
423.218475	21.56222
450.214081	340.318207
450.220306	128.565918
451.217438	21.203999
451.222809	116.79039
452.232849	42.628883
468.22287	20.522848
468.229523	317.905884
469.216339	11.573622
469.230438	180.787674
470.236694	43.060989
495.25174	18.507599
496.259338	6968.325195
496.286346	64.443504
496.301392	53.917633
497.24826	41.310429
497.299255	40.502792
498.256927	33.528698
498.272125	67.927933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219534
PEPMASS=494.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2
INCHI=InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
INCHIAUX=HKJOIWLYDJCTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219534
SCANS=8051
55.017986	483.0
63.555161	145.0
71.0327	120.0
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79.054199	1337.958618
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108.080818	168.0
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119.030106	611.625
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123.033363	122.0
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344.357849	101.0
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356.184021	224.0
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357.15036	661.702942
361.164246	1441.0
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376.175232	1323.388184
377.159637	1619.37793
407.80014	131.0
410.180634	2200.0
430.185669	12106.0
430.205872	203.896545
431.426697	101.0
432.176025	110.0
439.751221	116.0
443.957245	107.0
474.191223	7277.887207
475.218201	114.840134
479.405121	111.0
493.126617	136.0
493.7883	136.870697
493.95755	101.0
494.03714	200.726196
494.079224	116.0
494.110657	153.0
494.131592	127.0
494.161133	395.9487
494.164948	403.608063
494.197815	239356.0
494.22403	14953.0
494.389313	246.0
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495.169067	113.0
495.938599	109.0
728.981384	103.0
886.15564	135.0
926.901367	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219535
PEPMASS=504.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C30H24F3NO3/c1-37-29(36)27(19-20-7-9-22(10-8-20)21-5-3-2-4-6-21)34-28(35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)30(31,32)33/h2-18,27H,19H2,1H3,(H,34,35)
INCHIAUX=WKMBALLEEVAXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219535
SCANS=8052
121.065208	145.452271
123.060341	156.42067
152.061951	780.186768
152.08252	99.612831
201.0504	740.138672
221.056366	710.016235
239.064774	93.90329
248.987442	54.193111
249.052017	11432.202148
249.062683	134.740082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219536
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almotriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2
INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219536
SCANS=8053
42.033932	1423.22229
56.049675	594.000061
57.93922	110.985428
58.046413	118.315338
58.065025	88274.726562
58.074322	1596.076416
58.285824	250.217865
58.290562	259.197205
58.523205	36.410648
58.721985	24.243578
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70.064423	171.431534
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115.054146	123.423553
128.050751	106.933815
128.061462	108.006439
129.057907	377.968994
129.069626	605.992432
130.065765	2080.749023
130.077759	271.406006
131.082794	195.66098
142.065262	686.548523
156.080566	14281.479492
156.092697	132.298203
156.224258	27.104378
157.088303	17734.794922
157.104996	169.738892
157.658035	55.106686
172.076157	106.217636
172.111191	97.718742
201.139343	1494.277466
291.115784	6475.995117
336.175049	211.313843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219538
PEPMASS=354.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)
INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219538
SCANS=8055
56.049774	107.584618
84.081108	704.017578
108.002808	152.645294
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134.005173	914.162537
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162.011429	180.450989
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197.049362	49.557175
197.977234	8373.646484
197.989914	45.115929
199.97345	1364.463867
199.992783	55.352268
225.973083	1306.425415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219539
PEPMASS=471.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-00446687 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1
INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3
INCHIAUX=WHPJOAUPIZDJNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219539
SCANS=8056
39.02261	53.055786
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43.05645	30.939831
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82.065437	60.455044
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91.053528	447.400848
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100.075577	3487.644287
100.082245	84.711433
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112.077255	30.33876
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120.080513	77.210495
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135.066208	34.901081
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180.06044	381.082214
180.075378	28.696484
181.045471	1173.214355
182.077286	3804.552002
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200.14328	934.04303
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210.080536	44.255516
210.089371	57.068493
211.086914	84.157539
212.088791	71.24929
216.139694	120.028191
218.153854	5617.23877
218.171158	48.156399
232.133057	28.126213
239.101303	35.700008
266.130066	35.183693
267.139191	25.781586
368.182709	183.733688
369.191956	19.430779
386.192566	2405.606689
386.211609	95.50351
397.20874	1166.240601
397.223816	55.16851
413.204071	58.364113
415.193756	23.120197
415.218842	17221.25
415.239716	86.592888
415.24585	51.156807
416.84375	23.199528
417.219849	34.746098
471.281586	6499.311523
471.295715	40.657234
471.307709	77.325119
472.305847	45.793541
473.283417	23.624619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219540
PEPMASS=576.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219540
SCANS=8057
70.064423	60.952618
84.081207	384.585114
110.096016	173.466522
110.105042	40.784023
128.107346	64.269493
222.147812	455.919769
244.12883	320.356415
245.135056	55.725266
355.085724	48.081333
355.090851	276.667816
576.232361	317.975647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219541
PEPMASS=554.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219541
SCANS=8058
42.033993	104.336433
44.049976	226.509674
55.054337	584.118225
56.0494	264.956696
58.065151	129.674744
67.017807	640.104797
68.030296	15.225256
68.04921	124.363556
70.065208	704.351746
72.080864	378.936768
73.06459	374.560516
74.059639	473.323914
77.039497	322.184906
79.054207	276.223999
81.069717	84.164948
82.063866	79.949226
84.080788	8153.75293
84.088623	134.035645
85.077209	23.4083
86.060143	159.029358
88.075409	115.550827
94.402306	16.669783
95.049324	55.170452
96.080795	502.003601
98.095673	214.955017
102.091354	760.630005
102.095627	39.226162
102.102173	55.667606
105.070007	1036.376587
107.049316	1195.176392
107.057846	33.105167
110.068504	54.458275
110.088959	55.098682
110.096581	6279.201172
110.109184	62.223625
111.094688	84.460884
112.113014	219.975708
115.055061	65.379112
121.066505	45.144569
128.107224	2730.352783
133.06427	1965.212402
146.117477	383.431641
150.090546	140.731125
165.0784	128.233658
168.098404	27.917339
168.102753	364.621521
171.104309	30.715931
181.085968	61.873821
182.095459	58.359745
183.101746	66.975861
183.108673	46.615101
204.138397	374.015594
207.063736	33.680111
209.083542	111.048645
210.091446	286.881653
217.05864	59.460083
220.134888	55.9767
222.148621	8103.57959
223.141891	37.977631
226.087616	290.699402
227.080292	176.514572
239.085419	61.027351
240.029617	28.150919
240.159042	14208.429688
240.172562	27.852392
240.182037	63.560143
240.233566	14.546627
240.83522	22.607874
241.405045	23.535429
242.043167	41.588543
253.073273	61.46571
254.080765	184.169647
255.087936	44.777428
257.106445	83.004013
267.086334	292.162323
268.095551	357.471039
269.086792	29.228922
269.104492	904.15686
283.07077	706.080933
287.098663	90.469292
297.082062	37.478668
298.092712	389.854553
298.104065	46.569942
301.080231	418.338135
315.081696	94.814018
315.097382	26812.802734
315.118835	154.811417
315.128479	36.801773
316.080536	15.482478
316.085236	49.00132
316.429688	15.021648
316.669678	14.632796
317.098083	88.265671
387.162476	69.986168
388.157043	44.500225
554.245789	305.960266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219542
PEPMASS=361.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resocortol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3
INCHIAUX=HERCGHIBUWWDIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219542
SCANS=8059
57.03297	172.872528
97.065361	92.193001
109.064285	267.830658
119.084648	76.706657
121.064026	126.94133
143.084564	118.513092
185.133987	102.01915
268.178711	77.134514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219543
PEPMASS=453.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumethasone 21-acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3
INCHIAUX=ISSQQUKLQJHHOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219543
SCANS=8060
43.01807	1194.820679
45.03289	86.414444
69.033813	39.610283
71.049911	71.373245
77.040733	49.224857
79.054443	139.999908
91.054092	355.71701
95.048508	215.908768
95.086365	183.183029
97.064438	208.753571
103.053352	77.071587
105.070953	369.637085
107.086327	105.41478
117.069992	105.592171
119.085297	139.200363
121.064468	1755.67627
121.101791	168.744003
123.061241	158.50975
123.080406	72.356277
133.06514	181.481262
133.099579	79.996712
135.078888	195.714188
139.055771	533.802856
139.091415	85.857269
143.08548	151.315445
144.057022	83.073769
145.064514	539.092041
145.093094	65.19838
145.101578	122.278687
146.050751	51.535641
147.079178	342.164825
151.092163	105.140358
153.091354	95.690735
159.078033	18.060852
160.085022	45.291344
161.076767	61.804134
161.096451	255.856461
163.092316	30.095978
165.071457	264.064453
169.064224	75.071297
171.079956	453.639465
173.098068	226.250854
175.073227	109.449463
179.087006	115.821953
181.099365	83.22702
189.09111	71.327042
190.076553	26.608719
191.086945	60.419563
193.099548	75.580849
197.095825	239.9944
203.086014	58.096649
209.091705	56.19809
220.087418	85.432083
225.12587	446.739044
228.121246	56.828842
234.104614	50.108917
235.111435	729.57312
237.127686	404.024048
247.102844	34.506798
251.102905	117.100037
251.141403	64.819672
253.121124	872.507202
261.12265	185.241745
263.148376	86.6661
265.124512	58.304092
265.160614	42.711803
266.167938	102.988136
273.118317	77.630722
273.126801	326.566803
275.141266	340.369446
279.138458	168.211548
289.159576	98.311447
293.153046	167.287811
295.166718	167.067963
300.133911	25.053631
317.152618	277.282684
325.178162	68.419685
335.162628	179.701736
337.161072	76.714874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219544
PEPMASS=389.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=purvalanol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
INCHIAUX=PMXCMJLOPOFPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219544
SCANS=8061
39.02309	300.317993
41.038746	493.335693
43.057461	73.123077
45.033913	880.121948
45.039585	71.654236
55.029312	57.787865
57.070545	84.911407
69.070213	1113.740479
80.024269	141.336655
82.040245	181.350983
107.035065	192.899307
109.050995	2826.851562
110.998856	80.912529
128.026367	845.17804
130.02327	256.979462
134.046204	2836.754883
134.057281	49.370548
135.032181	75.606071
139.005447	107.070816
150.00943	63.737755
153.021408	72.76622
184.072983	106.878418
219.043518	327.873016
221.124847	63.339054
225.08902	35.723652
244.038345	780.574829
245.034561	111.758278
260.056396	84.362633
261.064911	16005.047852
261.086517	58.62661
262.085724	45.136856
263.062225	3126.245117
273.064636	1043.795044
275.059296	140.13295
286.084412	182.933914
286.095551	54.308167
287.079315	128.512161
289.075958	60.00766
303.112122	5963.032227
304.106171	86.170097
305.109436	1377.537964
312.100189	34.084652
315.110504	801.071289
329.126831	1531.871094
330.12262	62.447487
332.10733	54.20071
347.137054	2734.746094
349.133698	13.909986
354.142456	104.437645
371.175201	849.361145
372.158386	420.917389
373.175171	164.78862
389.185669	3691.992432
391.181091	1066.965698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219545
PEPMASS=348.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=65492-83-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C
INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219545
SCANS=8062
51.02462	63.916458
55.017155	100.823608
55.054214	17.828068
77.038689	1365.923706
79.053627	34.505764
91.054245	343.37146
95.048218	27.475435
103.054672	89.488174
105.043816	68.345154
105.069893	381.141541
106.067345	64.272873
107.04953	189.61644
115.054825	157.639191
116.06942	48.488968
117.056511	60.038044
117.070206	263.907959
119.084923	104.809769
121.064514	210.237885
121.071342	30.545034
123.080406	60.260124
128.062836	89.766479
129.070084	204.813202
130.064316	45.254738
130.079071	74.317833
131.051117	112.527184
131.085327	175.727234
133.065094	187.438004
133.099701	27.700935
134.036804	71.274857
134.058868	153.938477
135.080811	49.073471
136.048904	17.670664
137.058594	76.344444
144.057877	58.951679
145.064774	609.61145
145.070221	63.78038
146.060867	59.318386
147.075516	30.524956
147.080948	349.000458
148.075485	249.304855
149.058563	170.299271
157.06427	49.359417
159.067703	76.900711
159.080765	346.918488
160.074905	600.618469
160.088333	1570.16687
161.06015	242.828903
161.075653	25.552507
161.08107	246.720825
161.087128	113.352966
162.055679	255.42717
163.056213	17.379604
163.075623	41.316669
164.082672	110.622253
164.08667	15.630726
164.108002	27.314505
164.112091	30.074177
175.075119	333.879944
175.080658	24.103193
175.099243	497.691528
176.069733	145.590622
176.082642	890.038757
176.094498	30.666727
176.47641	21.763496
177.089569	80.794945
178.101059	49.261448
189.089859	62.731308
190.085663	27.22541
190.097992	691.534851
191.092758	66.352493
192.101791	2806.602539
206.11795	189.323471
207.134949	72.872742
209.096222	40.418201
226.094345	34.924728
240.116455	25.761702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219547
PEPMASS=365.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zidometacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)
INCHIAUX=DCXHLPGLBYHNMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219547
SCANS=8064
62.985973	79.275795
63.023006	5699.286133
63.028633	138.783875
64.018082	128.928894
90.033943	12232.682617
90.04306	115.057053
91.05574	41.119823
91.247955	26.03083
118.028748	3060.290771
118.037292	51.734917
118.044746	57.433376
146.034622	119.109146
159.068024	123.241707
174.091537	385.988129
174.096832	108.812485
208.076584	14.145712
219.088455	98.344704
249.099716	157.543365
263.116211	112.151245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219548
PEPMASS=343.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutoprazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1
INCHI=InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
INCHIAUX=OFVXPDXXVSGEPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219548
SCANS=8065
53.039101	516.903076
55.054379	5207.236816
75.022018	137.492279
77.038597	1387.195435
83.029617	197.764938
98.999153	126.297966
102.034546	80.946945
104.049255	1410.416138
109.044785	5875.931152
113.015343	1193.984985
122.040131	1353.430176
123.000259	151.113495
123.023987	861.839478
124.055222	1090.233032
125.014938	189.323257
129.043884	330.707153
130.053192	587.903076
134.039566	1255.691528
136.05481	191.739639
138.010712	1637.547241
140.016678	144.82045
140.025879	30788.060547
140.03952	256.919189
141.040192	74.92411
142.023102	3819.447021
150.008881	632.279358
152.025757	677.751282
154.022064	117.671814
158.047363	1350.331787
158.09671	93.866127
165.021255	5177.330078
166.004883	2058.47583
166.04245	143.30043
167.017883	506.325043
170.016479	90.108574
177.02095	552.70874
179.071701	810.404175
180.020355	372.085724
183.060104	211.413925
193.016129	555.668701
194.071991	120.697113
198.072647	390.772614
205.075302	241.635986
206.083191	735.778992
209.063202	73.295502
210.073929	81.431831
211.078674	752.622986
214.042328	1277.384155
216.036606	147.103653
225.081619	323.257202
226.090576	4215.555176
234.04657	151.030212
236.161438	52.328182
237.057266	85.565704
241.051193	372.865448
245.03952	942.130615
253.056061	54.853825
259.041748	336.257629
259.057922	29.995077
260.052216	500.714355
261.059296	3062.787842
271.040497	140.424454
273.059082	2131.501465
286.081848	871.118713
289.05365	75389.0625
289.074005	698.018982
289.544189	26.401613
290.038086	37.48243
290.191284	15.404075
290.315613	24.676741
290.333954	46.434296
290.880524	14.863667
291.449402	37.378777
291.7854	25.080814
315.105194	320.742096
316.107727	68.053055
343.100861	8678.62207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219549
PEPMASS=443.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-16638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23)
INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219549
SCANS=8066
39.023273	310.364349
41.03891	1208.950684
43.017757	1460.807251
43.054245	166.902695
44.979038	275.318848
46.994762	300.10614
55.029926	119.957458
55.053722	82.677757
56.050034	360.264099
59.990559	419.342865
67.041191	653.993164
71.024101	3257.146973
71.060707	64.844986
71.990471	4637.852051
74.018501	126.623436
74.989937	106.139847
75.000816	89.209778
81.02861	65.863098
83.060112	424.276306
85.039513	456.175629
87.000526	365.161499
87.98629	128.240097
91.053307	86.0
100.021454	6711.415039
100.031624	160.237152
100.940994	20.759899
100.980423	119.930077
103.960815	115.793167
107.049446	167.921234
117.011742	991.116272
118.031784	291.434723
119.048874	61.550125
121.065483	94.559395
123.044014	3792.158936
127.031822	55.085087
128.982346	210.021057
131.049072	118.966728
133.065094	666.935242
135.043259	109.367729
137.059448	411.10614
145.006424	2304.242188
147.043442	157.851318
147.081818	127.790222
149.061615	454.154999
151.075226	5290.760254
159.010269	101.696304
161.059677	118.559395
161.071625	231.832764
163.075134	477.944244
165.090652	630.050842
179.067917	263.486542
189.092941	137.018112
189.968948	2366.353516
191.105759	223.349625
193.085831	524.182373
193.122314	3750.552246
193.130112	288.675629
207.099365	309.534515
208.947876	274.556458
230.971802	90.951569
248.933746	32.94524
248.981659	31397.146484
248.99968	99.45282
250.655792	25.817606
402.065247	83.027382
403.064178	74.294861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219551
PEPMASS=483.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crinecerfont [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1
INCHI=InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3
INCHIAUX=IEAKXXNRGSLYTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219551
SCANS=8068
60.003231	466.309631
65.03936	882.820679
67.054123	12686.535156
77.038506	5310.117188
87.015724	461.23764
97.044533	2292.641113
102.047356	631.379822
103.05407	14246.788086
109.045029	656.343933
112.008492	487.93811
113.015961	797.297913
116.062164	323.158295
123.003998	347.599213
123.013084	408.830933
123.027039	580.982117
123.047379	377.840088
123.061073	753813.8125
123.073624	61177.21875
123.155205	1392.904297
123.372963	439.873596
123.381943	1970.735474
123.389175	1474.823975
129.069305	527.137512
135.060486	2373.768311
137.076035	1389.585571
145.064209	392.298828
147.06102	1744.393555
148.066666	933.813965
149.076065	4799.273926
157.103699	444.815186
159.067856	363.231201
159.079575	513.353821
160.067215	575.798767
160.086395	384.965088
162.083694	2175.34082
163.087677	381.459869
173.076935	360.338593
174.06926	346.907288
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175.022064	776.246033
176.027161	448.123871
177.036362	587.314026
177.10762	8794.836914
181.029083	351.772034
182.036148	2538.561523
183.057175	459.528442
184.03476	424.703979
190.043335	1335.26123
191.052414	5744.958984
193.041183	458.788605
194.036621	1170.034302
194.049194	1640.333496
195.038376	384.471161
196.033386	329.919037
197.095703	465.090515
198.090256	521.92627
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202.054474	556.045288
206.062927	3475.946777
207.070374	893.939331
208.054611	539.353149
210.997101	2326.897705
212.10878	515.762756
212.994171	721.230225
213.112747	366.74939
215.053116	1778.799072
216.056381	427.690826
217.043396	2378.199219
218.051788	690.901001
226.020828	4133.729492
227.060577	327.827118
228.071884	494.774445
229.068253	355.367828
229.080978	457.979492
230.062744	331.409912
230.07692	1235.454712
231.05925	336.058105
232.066818	2216.470459
233.059769	454.023804
233.073837	15158.125
235.063141	1210.20752
235.071762	367.574463
242.039093	393.115875
248.083954	1205.574707
250.020935	331.89856
253.019135	2357.972656
254.038818	329.208588
255.01561	507.963837
255.059875	347.056549
256.06781	1898.054443
265.04599	382.62146
267.035522	2076.251709
268.024139	344.348145
268.04303	76330.90625
268.062408	1183.626709
269.034088	513.627808
270.039917	13762.445312
271.090332	2160.703369
272.096741	600.094116
280.055145	642.265137
281.051208	4909.354004
283.0466	1194.799072
292.04303	4061.669434
294.037781	415.702423
305.050781	4924.583984
307.066925	176930.40625
307.087585	9917.958984
307.21582	488.416626
319.06781	362.667816
347.098175	473.240692
348.10202	329.758972
389.088135	454.839294
427.104797	950.817322
483.168365	2068.381836
484.16803	629.462341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219552
PEPMASS=430.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1
INCHI=InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)
INCHIAUX=DKWNMCUOEDMMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219552
SCANS=8069
43.02927	94.479668
55.054058	169.311447
56.04921	473.96994
60.043659	658.327087
67.053871	570.750427
76.038712	2339.615234
76.050133	170.748169
88.039062	610.050598
93.069168	237.327606
95.085281	6039.833496
96.095947	129.539276
106.064369	905.158936
116.048439	422.338715
124.111534	526.889648
126.127815	111.040665
131.060181	481.330383
133.075729	1696.177856
148.086792	3689.195801
150.103302	258.012421
160.098053	77.081337
170.117691	3840.50708
170.127014	143.81308
176.118515	495.243988
187.088181	121.975502
204.114166	1003.368835
216.114273	1139.292847
233.139709	8550.570312
233.158463	222.493057
245.138931	328.221771
261.133484	240.121994
302.186218	80.460724
372.238464	295.764343
430.244263	1039.774048
430.288513	110.978279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219553
PEPMASS=532.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=harringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3
INCHIAUX=HAVJATCHLFRDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219553
SCANS=8070
41.038094	136.66539
56.047924	86.76059
59.049007	637.504944
68.048805	244.834259
69.069817	898.56073
70.064941	589.360718
85.064453	353.114288
93.069656	915.798401
94.065201	186.218002
97.063492	786.335938
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100.075081	162.758331
101.023521	185.391495
103.052307	136.600433
108.055763	61.355606
109.064499	853.118347
110.059624	242.531418
110.191994	17.955944
111.079384	204.303848
115.054199	416.549835
118.063385	86.589569
120.079468	320.736938
121.06459	321.273163
123.079926	602.843811
125.058357	193.496017
126.090935	824.322998
131.049622	372.32254
135.044312	353.750977
139.074814	438.970886
142.062042	84.585556
143.048416	200.793991
150.090729	3880.249512
153.091049	510.463623
159.043732	212.794235
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176.070709	1411.189575
181.101028	150.383591
183.079941	84.775352
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219.081879	105.129784
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223.075439	650.587952
223.111206	358.049957
225.096146	92.708855
226.087128	1289.354248
227.060913	72.289467
227.094208	2216.030273
229.085831	579.245483
229.109467	616.773621
236.109314	186.981079
237.088501	303.320282
238.122681	58.729767
240.076416	139.214935
240.103729	871.397034
241.083969	277.1091
243.099808	121.127892
249.090408	410.767456
251.106323	1930.330444
252.113785	86.597008
253.085632	483.219727
253.101151	84.048195
255.100006	634.266052
266.117615	2795.881348
267.102112	132.432724
267.138031	56.207623
269.116821	302.360474
270.11319	541.6745
281.118713	660.110291
283.121063	569.824158
284.128052	2812.330078
296.128845	186.405426
298.143494	33102.441406
298.165619	58.257969
316.141815	116.861565
316.1539	2513.238525
458.218872	466.060181
500.224457	79.095535
515.246643	53.992668
532.253418	8405.457031
532.275757	264.71167
534.033691	47.2453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219554
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almotriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2
INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219554
SCANS=8071
42.033878	1908.740845
56.049332	369.546173
58.064941	86948.078125
79.05468	104.515854
130.064651	1712.483521
156.080032	12730.128906
157.087997	18791.064453
201.138306	2322.718506
291.11557	10972.310547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219555
PEPMASS=386.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3MU7EQ8FN4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1
INCHI=InChI=1S/C15H19N3O3S3/c1-18(2)7-11-3-4-12(21-11)8-22-6-5-16-15-13-9-23-10-14(13)24(19,20)17-15/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
INCHIAUX=CPQCBGMVDITBNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219555
SCANS=8072
41.037689	46.098141
42.034111	46.839497
44.049458	105.14959
44.979218	644.052979
46.065002	299.171936
53.037933	394.516479
58.959618	314.277466
64.017677	1237.756592
68.012703	501.711029
76.95076	1427.075928
80.012535	149.633057
80.049011	69.397385
81.025848	102.955215
81.033073	12775.530273
81.041527	191.849915
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86.007965	94.501396
88.729012	63.546677
90.219749	75.192726
94.040993	1126.651367
94.990211	30.66127
95.048592	11904.24707
95.060951	91.807526
95.68792	15.364048
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96.369858	27.110575
97.009895	527.983643
97.064865	82.659042
98.005676	84.758247
99.0056	106.45343
99.027336	75.359322
100.206917	11.372339
107.048721	148.341217
107.989807	1279.96875
109.052071	434.017517
110.006714	149.853989
114.966545	341.044312
123.984863	4386.233887
124.901031	46.735744
124.99794	134.403732
125.005112	22440.511719
125.016258	146.998825
125.05941	66.587746
125.213371	38.753204
125.873947	20.697565
125.978844	72.946404
127.001556	666.769653
127.020721	6520.089355
127.979721	134.868225
129.017578	270.450409
134.00589	489.529968
135.995834	1374.477783
136.003784	77.696503
136.973984	818.901062
136.989166	47.603767
141.978302	145.517181
151.031296	77.490997
153.037216	251.483109
154.984818	88.429764
155.957108	132.366333
157.972977	80.765999
169.969818	120.718491
171.952087	9481.359375
171.961578	300.166199
173.94603	330.9104
187.985016	304.509613
189.962997	1247.094849
189.973145	140.455399
214.994781	11870.477539
215.007889	97.988892
215.016815	33.353462
231.95517	75.949677
246.964081	35.05471
248.967819	72.02047
253.991684	142.786774
258.966736	960.086182
280.998901	173.87001
281.005157	1244.411133
341.008514	6784.448242
341.027832	76.135208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219556
PEPMASS=332.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749811 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C14H25N3O4S/c1-5-20-12(19)7-6-11-13(17-22-16-11)21-9-10(18)8-15-14(2,3)4/h10,15,18H,5-9H2,1-4H3
INCHIAUX=ZDAMCEAKEURWAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219556
SCANS=8073
29.354616	68.895653
37.007023	65.694397
39.023102	240.589157
41.038502	613.581116
43.017738	200.754608
44.049412	168.839081
54.033897	80.180786
55.041466	110.033157
56.04084	73.478577
56.049072	16888.166016
56.057365	186.593613
56.542809	26.994087
57.033237	674.907532
57.046902	153.982605
57.069614	5153.270996
57.420975	13.163402
58.994476	241.903931
59.989841	528.205017
61.010963	51.160473
62.00576	150.284958
72.044212	146.725464
74.005676	231.742935
74.059761	11181.871094
74.069374	82.955154
74.900192	10.184895
75.056999	51.755173
81.056442	173.050018
86.005989	733.630981
89.005882	93.649498
100.038063	286.690582
101.016327	170.143799
104.014824	327.135834
111.985138	260.409424
113.015465	195.576355
114.995071	597.004211
116.016754	96.245705
129.011353	9501.431641
129.019333	90.568802
129.026123	89.265152
130.008774	116.231865
132.01123	1555.44104
132.026627	55.732056
141.010635	53.061798
155.026886	617.759827
157.006454	9861.658203
159.000259	62.839817
160.041656	436.84314
165.065063	184.064362
171.023682	231.105347
175.014648	97.531578
183.021866	965.527039
185.037918	282.292023
203.04892	531.163696
212.049683	632.140808
213.033173	4811.714355
214.041794	140.291931
214.319473	12.09936
230.059921	5331.92334
231.043777	227.268234
231.054031	100.507553
241.06424	37.663433
258.090302	2590.62793
258.102234	179.076111
259.074524	6308.216309
276.101685	6130.978027
332.15097	26.996832
332.162354	165.644257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219557
PEPMASS=400.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794483 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1
INCHI=InChI=1S/C21H29N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H2,22,23,24)
INCHIAUX=IKQVBHDWLBYMGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219557
SCANS=8074
39.022816	119.716499
41.039051	154.1996
44.048767	87.570175
55.053822	7056.897461
68.051453	29.663414
70.06443	369.789642
81.070511	90.579651
83.084976	8556.148438
83.09127	37.927475
83.855515	14.714158
154.122223	611.933105
180.135101	36.285969
202.080994	64.908127
203.094223	128.231232
205.070068	241.650528
221.103256	1239.568359
231.08847	323.157318
245.102707	210.407135
247.119553	2208.971436
273.139191	79.372215
275.136322	227.496231
288.144379	1624.081421
288.1586	35.255104
290.160858	13689.204102
290.177948	132.967972
357.193878	28.691008
382.225616	267.691803
400.234528	7125.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219558
PEPMASS=496.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C31H33N3O3/c1-2-37-30(36)31(25-9-4-3-5-10-25)17-20-34(21-18-31)19-16-23-12-14-26(15-13-23)32-29(35)28-22-24-8-6-7-11-27(24)33-28/h3-15,22,33H,2,16-21H2,1H3,(H,32,35)
INCHIAUX=BAAOYUCDQRXYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219558
SCANS=8075
42.033092	106.925705
56.04977	73.325661
77.038582	405.476257
79.052353	104.786392
84.079544	60.362595
91.054237	151.826797
92.048653	66.676804
92.057487	49.425934
93.057083	197.141006
93.069168	223.797546
94.064247	189.019806
103.053871	927.44281
106.064651	54.97636
116.049477	221.459641
118.064384	2099.201904
119.073669	118.760918
120.004074	105.176575
120.069344	55.765396
120.080498	77842.9375
120.093773	1035.563232
120.147621	15.168979
120.169945	18.72135
120.212654	12.550585
120.371986	22.211159
120.398277	118.026436
120.405174	105.429527
120.435303	17.854128
120.578423	14.360321
120.749588	30.250443
120.783791	19.953663
120.834175	10.433747
120.952736	15.412644
120.960747	41.655834
120.997498	26.086197
121.062569	58.438465
121.074783	23.341709
121.149467	57.485573
121.361832	10.19915
121.992455	17.757706
128.048584	305.40097
129.072205	46.960934
144.044464	2476.544434
144.053345	38.148808
146.05957	809.100464
160.113785	128.891037
170.059128	42.731247
172.108932	72.730408
218.117035	58.975868
234.149048	143.255875
235.120865	33.464523
235.154938	36.243282
246.148132	527.455017
263.117889	4103.759277
263.131287	66.632637
264.13031	90.76963
279.185242	402.511139
291.146942	33.215508
292.144257	384.300476
305.167938	55.797985
325.19043	92.741577
353.2211	2424.10498
353.237823	50.297142
354.259613	13.639558
379.198792	183.952057
422.202667	31.494032
422.22348	2812.894775
450.218231	304.622559
450.241302	26.418327
468.230225	607.964661
496.259064	7304.977539
496.283936	44.339756
496.852234	11.498476
497.293365	24.202471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219559
PEPMASS=365.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zidometacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)
INCHIAUX=DCXHLPGLBYHNMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219559
SCANS=8076
43.017342	125.0
60.903812	11.0
63.022652	1310.0
63.02869	208.0
64.018723	188.0
64.321152	36.0
90.026749	140.0
90.033195	3351.0
90.962044	56.0
91.021973	66.0
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111.081535	114.0
118.028572	1361.0
119.035538	43.0
144.560806	11.0
161.095581	86.0
174.090363	351.0
194.092682	108.0
205.088333	81.0
237.149399	115.0
250.111557	109.0
293.094116	71.0
297.951324	11.0
307.220886	68.0
347.218994	95.0
552.514404	11.0
729.877075	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219560
PEPMASS=504.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C30H24F3NO3/c1-37-29(36)27(19-20-7-9-22(10-8-20)21-5-3-2-4-6-21)34-28(35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)30(31,32)33/h2-18,27H,19H2,1H3,(H,34,35)
INCHIAUX=WKMBALLEEVAXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219560
SCANS=8077
42.4813	11.0
51.025036	11.0
83.008621	128.0
109.097458	100.0
135.004684	118.0
147.08136	91.0
147.119461	116.0
152.061905	198.0
153.117325	48.0
201.050827	72.0
202.065369	180.0
207.929871	11.0
221.055573	70.0
249.052261	1408.852539
323.731354	11.0
331.220459	110.0
355.337555	11.0
381.187775	116.0
425.33316	49.0
427.252869	11.0
430.899872	47.0
437.638885	11.0
452.388794	11.0
487.31189	81.0
503.341583	81.0
688.177612	11.0
801.832886	11.0
835.825623	11.0
894.280029	11.0
946.729187	11.0
976.75116	11.0
1051.074219	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219561
PEPMASS=483.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crinecerfont [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1
INCHI=InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3
INCHIAUX=IEAKXXNRGSLYTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219561
SCANS=8078
60.002445	311.492432
67.053978	3793.509277
67.062378	31.313829
77.037552	984.111023
87.013504	430.511993
97.044151	243.678665
98.047211	105.279289
103.053894	3337.056152
103.060242	225.327347
109.04348	232.764221
122.999123	82.09613
123.032639	218.701172
123.045113	56.432453
123.060234	168831.703125
123.073662	4558.787109
123.38131	409.564453
123.387985	343.324005
123.394463	22.49873
123.61718	35.957958
123.637535	63.867855
123.758705	43.636631
123.787086	38.678673
124.008682	17.915918
124.139862	15.286785
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135.059464	575.834778
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148.068253	171.672653
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170.097504	106.608116
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180.047791	115.41291
182.036835	586.283325
191.051178	392.407867
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201.052505	84.789795
206.063293	339.888885
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210.993454	144.908417
212.104736	136.070557
215.053864	197.46994
217.044968	194.510513
219.03566	54.560047
226.022659	226.992508
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230.081604	179.364838
233.07402	2545.795898
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248.084	311.073517
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255.06517	134.871307
256.06665	697.605286
267.035553	498.061462
267.045013	287.617065
268.042755	24415.697266
271.089417	422.609924
272.095367	137.372345
273.104248	188.693665
281.051636	1898.442139
283.045441	203.663681
292.034821	131.694626
292.043488	1147.540894
305.05127	1771.616455
307.066833	67997.664062
307.089142	778.387207
307.995636	19.384388
309.081024	64.307808
309.099152	118.343819
319.072784	157.372345
321.083282	42.908421
387.076477	68.545052
388.078278	54.713215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219562
PEPMASS=354.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)
INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219562
SCANS=8079
81.069679	28.995447
84.080238	518.430054
94.063805	56.821308
105.070198	33.977093
108.001671	43.064846
112.075264	1371.798218
112.082855	51.361881
129.101654	408.384674
134.005112	471.013519
142.972504	194.664917
162.011902	62.083832
169.982681	5773.846191
169.995148	45.920727
171.109375	10.427124
171.979004	589.610901
175.073044	16.26819
197.97757	6227.482422
197.984726	130.881241
197.996704	17.84968
199.974243	613.02179
225.971985	1286.246094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219563
PEPMASS=376.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163166 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)
INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219563
SCANS=8080
97.063316	106.638565
111.08091	29.893421
376.047516	403.006012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219564
PEPMASS=365.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NC-2100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1
INCHI=InChI=1S/C20H16N2O3S/c23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13/h1-8,10-11,18H,9,12H2,(H,22,23,24)
INCHIAUX=AZKFGOQRYCSQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219564
SCANS=8081
65.038162	1059.515625
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337.113678	34.995033
338.098511	66.10302
365.094574	2443.260498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219565
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00016219565
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471.282104	5841.577148
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471.311798	110.851768
474.163605	28.940422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219566
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219566
SCANS=8083
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219567
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219567
SCANS=8084
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355.088745	140.829697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219568
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HERCGHIBUWWDIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219568
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219569
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016219569
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219570
PEPMASS=389.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=purvalanol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
INCHIAUX=PMXCMJLOPOFPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219570
SCANS=8087
39.022675	66.95311
69.069397	344.042297
75.024651	72.910431
110.999107	205.968628
134.045364	674.767517
139.00766	76.446167
203.022858	106.997726
244.037598	352.4216
245.025314	58.439259
261.064484	5704.816406
263.061798	834.401428
273.065796	526.930908
275.059296	73.504112
303.110809	1248.382324
305.106812	268.807068
331.117676	95.747093
347.137604	1800.912598
348.152496	79.402313
389.186188	737.882996
391.182983	171.341553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219571
PEPMASS=370.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=65492-83-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C
INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219571
SCANS=8088
57.071552	33.229942
149.063248	33.993149
313.111328	93.621887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219572
PEPMASS=348.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=65492-83-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C
INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219572
SCANS=8089
55.054058	34.492844
77.037987	1715.590454
77.043793	31.26232
91.053429	587.322266
95.049179	188.323044
105.043365	65.85022
105.070251	187.607758
107.047989	192.082199
109.063515	30.457561
115.054108	197.0186
117.069412	390.351196
119.049965	68.036766
121.064621	352.264221
127.05423	87.846283
129.069489	256.558197
131.049515	91.002045
131.072998	259.258453
131.084076	64.144218
132.044373	117.009377
133.063766	233.390564
134.06073	37.239582
135.067139	59.38903
143.04628	78.340874
145.064941	616.091248
145.076508	75.845627
145.087463	36.101559
147.046234	51.418221
147.067612	44.403687
147.079605	381.947266
148.07547	339.564148
149.059036	129.947357
149.095871	23.747066
150.06781	161.089081
158.073318	54.681313
159.06662	44.343052
159.079865	587.835938
160.075073	787.9151
160.087997	1760.316406
161.060852	437.441711
163.075211	60.588257
164.082947	172.312805
174.09024	115.988533
175.07489	671.799988
175.100372	561.178955
176.073624	252.543869
176.083542	1150.512329
177.078583	421.073212
178.09967	184.26207
189.091293	43.93644
190.098831	765.101135
191.095413	72.268784
192.102264	3346.470215
192.111832	114.585701
192.120728	109.915749
206.118179	265.671448
207.120789	67.533966
207.126877	401.245361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219573
PEPMASS=516.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4101 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2
INCHI=InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
INCHIAUX=HKJOIWLYDJCTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219573
SCANS=8090
27.773769	11.0
30.927746	11.0
32.130611	11.0
41.33847	11.0
49.135612	11.0
78.013374	11.0
103.078598	11.0
122.607323	11.0
152.112259	107.0
167.105225	132.0
211.84346	11.0
229.085281	96.0
235.88855	11.0
241.04718	88.0
248.064102	11.0
328.701294	11.0
454.931152	11.0
516.178955	689.354736
519.337097	82.0
561.302185	28.0
593.410828	133.0
611.917664	11.0
641.690125	11.0
654.902893	11.0
658.847778	11.0
815.912292	11.0
966.470398	11.0
1037.371094	11.0
1107.68457	11.0
1240.204468	11.0
1270.587891	11.0
1288.047119	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219574
PEPMASS=494.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2
INCHI=InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
INCHIAUX=HKJOIWLYDJCTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219574
SCANS=8091
50.014759	154.120178
51.022789	167.074356
55.017525	671.673889
71.028015	430.202087
77.037651	416.12674
79.053825	2186.878418
81.046967	116.511101
81.069031	80.185143
82.064438	131.186752
91.034943	1252.629272
91.045403	32.967682
91.05481	743.546265
92.048584	263.564941
92.05748	243.067886
93.068985	194.95285
94.075912	90.845535
99.023933	89.020798
103.054245	106.00589
105.068214	490.075531
107.060768	140.840317
107.085022	2153.969238
109.079567	110.556526
118.063156	90.284576
119.029274	574.703186
119.062332	115.144073
123.034958	123.000458
130.041138	73.74102
132.081253	527.462952
133.044174	829.249268
134.03801	132.892822
143.059006	201.986191
145.039444	402.451691
147.035202	2049.63623
149.107071	2674.72583
150.090836	136.942566
152.028259	306.907837
153.04277	80.686768
161.050461	239.547272
163.067184	100.268913
165.046844	59.385567
166.032761	804.501587
179.063263	90.897232
181.058105	3056.462891
186.052567	2162.889648
221.075104	199.068802
228.075531	128.943649
262.099854	103.551437
306.120728	197.863342
334.1521	79.611176
341.158783	137.291428
342.16275	66.317566
347.13559	113.144913
356.167572	769.228638
357.153778	290.787262
361.162994	1863.740601
376.174713	1864.842407
377.15741	1325.162598
378.151672	238.673615
410.178986	1536.797729
430.184875	13226.50293
430.2146	193.155304
430.395721	52.272205
432.198914	93.824791
474.191711	5154.060547
493.633057	79.293404
493.705353	136.14296
493.816406	39.142918
493.953003	56.291973
493.971222	92.97863
493.998932	100.821472
494.03952	123.862885
494.071045	43.512394
494.089294	264.530212
494.122498	190.049118
494.161255	431.289642
494.196686	282289.1875
494.223907	18287.337891
494.301849	10.775894
494.333557	12.126154
494.390778	56.607334
494.4039	149.470627
494.819214	22.011732
494.844482	184.201279
494.857513	931.982239
495.08606	33.618996
495.483063	12.506687
495.512177	40.042274
495.571625	18.167866
495.808746	22.216114
495.949432	11.023008
496.072784	13.23861
496.477722	22.124189
496.542114	28.012432
496.652008	40.966717
496.6698	26.058027
497.580444	15.974819
498.303589	23.01593
498.468384	51.966442
498.995789	18.455881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219575
PEPMASS=343.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutoprazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1
INCHI=InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
INCHIAUX=OFVXPDXXVSGEPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219575
SCANS=8092
39.022972	498.84314
43.051685	49.362202
55.054119	6465.530273
55.061893	163.984482
77.037979	1248.727173
77.049004	55.686821
97.046173	169.6427
103.043327	149.636169
104.049164	1838.737305
109.044617	10933.621094
110.999733	258.298462
112.006027	85.664757
113.014961	2090.770752
115.011322	218.293564
117.056664	1240.863159
120.578728	70.641884
122.039795	1732.729614
122.057228	67.650055
122.99984	383.215942
123.023422	1491.743652
124.055222	1090.515259
125.014565	499.179199
129.045731	400.543854
130.039749	650.299988
130.053574	585.455627
131.070679	95.658226
133.051559	1282.446289
134.039551	2629.40918
138.010117	1633.065186
140.025772	48786.085938
140.369217	83.303375
140.755295	50.66721
140.93486	36.004902
141.012558	54.008987
142.02298	2887.455811
150.01033	1588.224976
150.026779	57.703159
151.038437	82.656593
152.025085	357.574066
152.062622	176.373642
153.03186	540.137939
158.046844	1574.94873
158.058243	147.645157
162.031418	211.617371
162.036514	364.919128
163.004303	329.244537
164.02774	177.816437
165.021301	10155.94043
166.005814	2747.675293
166.044357	117.995918
168.003159	137.641876
168.019058	868.075195
171.062485	92.0
177.022614	605.203247
177.058289	191.30011
179.074448	816.514099
180.021301	445.083344
183.060898	349.583862
184.068359	161.627991
193.016495	770.900024
194.073975	324.027771
197.063217	349.224121
198.072052	381.88562
205.07814	427.175079
206.073959	179.315628
206.085403	956.678894
207.021942	84.323799
210.069229	125.699074
211.079971	2578.166016
213.030762	98.337692
214.041748	2267.413818
225.057358	179.638611
225.081421	810.087891
226.089813	6704.137695
227.075974	118.088242
229.046783	145.960785
232.032486	601.673523
233.033157	64.004906
234.046082	305.25354
236.077545	70.66803
237.055008	323.675262
237.080872	66.332787
241.054352	322.947723
245.039719	1391.021973
251.110748	627.506287
252.115067	91.676201
255.065308	266.161743
259.04303	946.266235
260.026367	217.628815
260.062073	145.306641
261.058807	5973.973633
262.049683	79.477348
263.051025	215.602661
270.050079	82.998367
271.042236	302.66803
273.031158	139.970581
273.05896	4766.472656
274.081879	93.663124
280.136353	224.66803
286.079651	1769.034546
288.097321	71.325432
288.959473	81.65332
289.008881	66.992645
289.053619	138721.609375
289.074463	5648.754395
289.547729	125.819939
289.558197	280.622711
290.03656	74.323799
290.333832	36.021244
290.416809	44.319717
290.451843	69.675385
290.889099	71.644333
291.068268	119.191704
292.262085	29.668846
315.06543	250.380997
315.108063	358.891418
316.104858	179.338501
317.105316	128.975494
343.100739	16629.648438
344.017822	39.342594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219576
PEPMASS=443.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-16638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23)
INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219576
SCANS=8093
38.014549	247.010254
41.03846	688.037048
43.01754	1098.07019
44.978378	104.070198
57.044117	140.263565
59.011539	171.272507
67.041206	592.375854
68.036926	114.991058
71.023537	2928.794678
71.989754	3714.429443
75.000061	174.605621
83.059151	299.902985
85.008736	231.121216
85.038467	549.929138
86.999817	237.344025
89.035667	255.975143
100.021164	6079.76123
103.962189	314.193359
107.048363	156.588409
114.994324	128.340744
117.011444	622.232239
118.032303	341.351654
123.043968	2083.894043
131.994797	177.700668
133.064697	384.266113
137.05835	184.343369
145.006317	2068.571045
147.043274	52.333115
151.074661	4166.644043
159.004272	93.35099
161.069824	215.141708
163.074249	189.79071
165.053711	239.321762
165.092041	470.727478
179.069885	140.597336
189.969452	1914.143433
190.937729	118.499672
190.979599	88.763245
193.08606	209.648346
193.122604	3457.875732
195.103104	161.527145
207.102203	175.255295
208.950256	182.096359
220.951309	127.412254
230.972961	229.93045
236.135818	71.315239
248.923218	38.43013
248.981857	26372.832031
248.999756	81.833443
383.055634	188.324173
401.066833	496.765533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219578
PEPMASS=430.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1
INCHI=InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)
INCHIAUX=DKWNMCUOEDMMIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219578
SCANS=8095
41.035145	96.429283
43.032173	68.609848
56.04649	252.594864
60.043674	85.902786
67.052086	478.666779
69.032417	99.080994
74.062462	46.857998
76.037704	2080.967529
84.043289	172.468536
86.058327	128.263687
88.038422	880.085815
93.069878	233.110733
95.084839	6451.402832
95.101341	42.793915
95.863609	25.502104
106.064888	992.700562
106.073677	48.604755
111.103859	161.560181
116.049866	183.190399
124.111946	848.111023
124.130074	59.184711
126.127274	139.385956
131.059647	454.196411
133.076462	1056.309692
143.060791	194.361832
145.075211	56.876823
148.08725	3643.696289
150.103683	310.409546
156.079941	116.396255
160.089569	35.22728
170.117722	4796.827637
171.11084	66.78299
176.116653	509.611145
187.084473	120.603081
204.113525	1061.2229
204.127548	44.414539
205.144012	96.715271
216.113297	790.486572
228.11322	167.369644
233.139359	10524.198242
233.156967	51.990688
244.107086	136.754791
245.139999	751.550415
261.133606	99.795258
313.164764	53.256977
372.241425	222.399109
384.243408	188.219513
430.246429	793.526794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219579
PEPMASS=532.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=harringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3
INCHIAUX=HAVJATCHLFRDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219579
SCANS=8096
55.014256	122.376137
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67.053131	135.640381
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103.053215	221.801819
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111.044342	54.748562
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120.079903	372.159393
121.063347	325.41864
123.080704	697.196533
126.091087	887.680847
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143.049667	193.176285
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153.093338	237.460754
159.043594	345.522461
161.060669	213.429398
170.060043	165.172577
173.058304	344.868256
176.070877	1276.318848
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191.087448	122.858788
195.07869	159.634995
197.097351	91.752274
207.082382	84.772499
209.058517	148.488037
211.062271	108.078865
211.076202	190.0
213.093262	98.801819
214.085876	249.994247
215.070953	432.631104
223.074463	699.407471
223.111877	141.156067
225.095535	275.804901
226.085983	1379.795288
227.093048	2070.498535
229.086533	568.878662
229.109711	492.597473
236.105347	321.695312
237.090332	170.734085
238.093658	58.917423
239.068939	96.818336
239.090317	133.561508
240.079102	295.737427
240.102066	637.615906
242.082703	280.625519
249.09079	190.735764
251.107437	1152.306763
253.086395	609.912048
255.100647	565.073486
256.130035	95.363335
266.116821	2814.542969
268.099213	265.697357
269.114197	319.684174
270.111298	595.555786
281.117157	991.33313
283.11972	783.608398
284.129059	2214.002441
285.119385	83.066063
287.052002	10.491742
298.14386	34238.730469
298.162811	210.101837
299.259888	47.086288
299.330688	26.016516
300.041718	24.26053
316.154022	2478.317627
458.221283	251.511963
532.254333	8803.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219580
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Almotriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCc1c[nH]c2c1cc(CS(=O)(=O)N1CCCC1)cc2
INCHI=InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
INCHIAUX=WKEMJKQOLOHJLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219580
SCANS=8097
22.522514	58.947189
22.538799	83.5933
25.204277	73.212852
27.043585	17.82876
35.606159	64.340729
38.893429	62.383286
41.033718	10.143999
42.029362	1344.315308
42.03693	193.26091
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50.863918	49.147141
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57.952019	101.516457
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72.080086	104.144913
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103.05162	51.836143
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129.069626	507.206421
130.06456	1817.34375
130.077652	224.225632
131.086029	71.071945
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154.062744	91.55899
155.067703	73.78907
156.080521	13001.454102
156.091721	43.302719
156.097504	106.305313
157.078888	155.387421
157.088364	20179.914062
157.101425	174.758774
158.047531	25.133766
159.091217	98.740608
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170.096985	60.124523
172.112747	194.255539
185.119583	46.380306
201.138397	2570.827393
220.042542	104.130257
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291.116302	10217.055664
291.177429	18.51016
292.137482	81.263443
292.569824	13.953971
293.10965	121.557281
336.173065	302.079865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219581
PEPMASS=386.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3MU7EQ8FN4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC2=NS(=O)(=O)c3cscc23)o1
INCHI=InChI=1S/C15H19N3O3S3/c1-18(2)7-11-3-4-12(21-11)8-22-6-5-16-15-13-9-23-10-14(13)24(19,20)17-15/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
INCHIAUX=CPQCBGMVDITBNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219581
SCANS=8098
43.014351	251.861984
44.04454	222.527283
44.975342	689.781677
46.061043	654.835876
53.035385	337.400085
58.027035	101.495483
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64.01635	821.091125
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123.067841	104.599915
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155.956482	296.022369
168.047348	196.541031
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187.983398	291.699615
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207.973999	68.481735
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230.962631	78.140953
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253.993057	97.868073
258.96759	1482.205322
281.00531	1446.014648
341.008392	8340.054688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219582
PEPMASS=332.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9749811 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CCc1nsnc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C14H25N3O4S/c1-5-20-12(19)7-6-11-13(17-22-16-11)21-9-10(18)8-15-14(2,3)4/h10,15,18H,5-9H2,1-4H3
INCHIAUX=ZDAMCEAKEURWAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219582
SCANS=8099
35.994186	85.70504
38.011158	66.523056
39.018429	421.066498
41.034092	987.479248
43.013908	54.35474
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137.070099	113.599945
141.011154	323.515961
153.010773	30.844482
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157.006622	14360.0
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171.021606	374.656525
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183.022964	1165.94519
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203.049667	1256.487183
212.048523	504.651215
213.022598	80.077087
213.033066	5974.936523
213.495712	26.84325
230.059738	7417.625
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231.04303	161.84848
231.057846	286.519653
258.091309	3902.020264
259.075378	6857.889648
259.282013	20.734343
276.101501	8857.527344
276.126678	53.165977
332.16333	246.424469
332.173523	38.697407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219583
PEPMASS=400.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7794483 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCCC4)CC3)nc2c1
INCHI=InChI=1S/C21H29N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h12-14H,3-11H2,1-2H3,(H2,22,23,24)
INCHIAUX=IKQVBHDWLBYMGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219583
SCANS=8100
39.018986	119.467041
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382.222229	251.152252
385.206451	55.388466
400.235138	7128.163574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219584
PEPMASS=496.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)c3cc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C31H33N3O3/c1-2-37-30(36)31(25-9-4-3-5-10-25)17-20-34(21-18-31)19-16-23-12-14-26(15-13-23)32-29(35)28-22-24-8-6-7-11-27(24)33-28/h3-15,22,33H,2,16-21H2,1H3,(H,32,35)
INCHIAUX=BAAOYUCDQRXYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219584
SCANS=8101
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943.86499	11.0
1074.343384	11.0
1142.935059	11.0
1181.177124	11.0
1208.621948	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219585
PEPMASS=365.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zidometacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(N=[N+]=[N-])cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16N4O4/c1-11-15(10-18(24)25)16-9-14(27-2)7-8-17(16)23(11)19(26)12-3-5-13(6-4-12)21-22-20/h3-9H,10H2,1-2H3,(H,24,25)
INCHIAUX=DCXHLPGLBYHNMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219585
SCANS=8102
35.288666	22.0
39.017593	266.0
43.01329	124.0
62.012539	115.0
63.020714	6739.0
63.029728	168.0
63.595898	28.0
63.934555	31.0
64.0159	453.0
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65.646416	11.0
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90.011444	83.0
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90.048706	25.0
90.087456	22.0
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101.567612	28.0
105.066948	68.0
108.043556	74.0
113.680641	11.0
117.057922	102.0
118.02832	5198.028809
119.342628	12.0
131.072144	212.0
156.368652	11.0
159.065475	170.0
159.296783	11.0
163.703751	11.0
174.077484	106.0
174.091919	353.0
188.223068	11.0
200.074158	81.0
205.162369	50.0
207.088058	64.0
219.088196	153.0
220.101471	94.0
236.127518	75.0
242.099457	11.0
248.092911	121.0
250.109329	91.0
263.12085	167.0
265.098999	101.0
266.138245	119.0
268.840515	11.0
294.101166	69.0
306.354919	11.0
331.561218	11.0
346.245575	99.0
350.525604	24.0
377.871338	11.0
438.72406	11.0
513.99707	11.0
695.850952	11.0
782.791931	11.0
784.304199	11.0
795.816956	11.0
827.186462	11.0
865.877625	11.0
927.072693	11.0
1011.981079	11.0
1128.13916	11.0
1259.948975	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219586
PEPMASS=494.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2
INCHI=InChI=1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
INCHIAUX=HKJOIWLYDJCTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219586
SCANS=8103
55.015083	462.929413
77.036606	209.915573
79.053047	1020.734192
80.048286	93.067848
91.034592	350.511536
91.055214	345.935944
92.04686	102.662285
95.059425	145.990448
95.084885	85.306
96.044518	94.169655
104.048225	33.310139
105.068771	365.531372
107.059959	129.69104
107.084625	570.87738
119.03109	538.876953
120.07016	16.286402
120.081566	81.56234
132.082245	137.032471
133.04454	231.725418
147.034317	313.950989
148.038879	76.225563
149.106476	560.523865
149.117554	18.047171
152.030212	116.833099
153.036865	85.313217
161.050751	166.32019
166.033691	191.136765
167.053085	146.903183
172.087662	93.836967
181.057892	326.21933
186.051941	460.908539
221.077637	212.810944
282.123474	66.691864
314.14502	39.668972
356.172577	96.346222
357.152771	172.758865
361.165466	1091.783936
362.155212	32.019928
376.174255	1084.154297
377.148987	42.737637
377.160675	655.13678
378.162231	143.98497
410.179474	902.691956
430.185455	6809.990723
430.210175	82.113029
474.192078	3035.04834
492.742981	48.025726
493.860352	10.590765
493.94281	94.760429
494.010345	22.250328
494.174347	91.820557
494.198425	147357.40625
494.223907	7114.81543
494.578796	16.202196
494.659851	25.516815
494.719238	56.955772
495.144531	47.42622
495.165497	24.515751
495.265747	11.204788
495.425262	15.848646
495.586731	34.810459
495.618835	30.531816
495.760498	21.434237
495.794769	19.034332
495.820862	26.221384
495.981293	99.352615
496.123566	10.569058
496.501984	26.468668
496.962372	22.702137
498.082031	10.120091
812.648376	57.050262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219587
PEPMASS=504.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C30H24F3NO3/c1-37-29(36)27(19-20-7-9-22(10-8-20)21-5-3-2-4-6-21)34-28(35)25-13-11-23(12-14-25)24-15-17-26(18-16-24)30(31,32)33/h2-18,27H,19H2,1H3,(H,34,35)
INCHIAUX=WKMBALLEEVAXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219587
SCANS=8104
24.813974	12.0
27.201355	11.0
31.474133	11.0
43.013287	124.0
44.685921	11.0
45.028912	143.0
67.052498	101.0
69.067444	58.0
73.251297	11.0
85.11618	106.0
88.140701	11.0
91.968094	11.0
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108.077843	125.0
121.066322	65.0
121.101593	229.0
123.063583	152.0
126.410423	11.0
129.823624	11.0
135.079788	63.0
152.061661	945.0
162.989136	11.0
178.116592	91.0
201.048584	670.0
201.656799	25.0
207.137787	75.0
218.965851	11.0
221.056107	285.0
230.091949	11.0
246.323441	78.0
248.628647	52.0
248.94574	56.0
249.05249	6471.39502
249.759216	87.0
272.613464	11.0
294.669769	11.0
297.133698	11.0
318.188812	11.0
333.239227	80.0
348.015961	11.0
447.295776	100.0
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487.256866	16.0
502.060333	11.0
502.345428	126.0
503.331573	84.0
503.370331	68.0
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505.341553	127.0
624.593628	11.0
833.812439	11.0
873.306091	11.0
896.684326	11.0
898.905396	11.0
979.650635	11.0
1094.842163	11.0
1133.039307	11.0
1264.21106	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219588
PEPMASS=483.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crinecerfont [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(c1nc(-c2c(Cl)cc(OC)c(C)c2)c(C)s1)C(CC1CC1)c1cc(F)c(C)cc1
INCHI=InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3
INCHIAUX=IEAKXXNRGSLYTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219588
SCANS=8105
65.036247	211.634644
67.052414	2753.820312
73.006393	112.957283
77.037155	618.296814
87.012985	402.132355
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99.026901	71.074791
103.053658	2539.121582
104.689812	14.540605
123.04837	139.792679
123.060501	125920.0
123.073959	2142.29834
123.151764	52.042717
123.292755	49.254265
123.382935	188.828979
123.389595	191.294785
123.540985	15.074793
123.655884	57.185886
123.831413	17.074793
123.847672	69.987167
123.856895	47.764984
124.128708	28.863245
124.222282	20.950869
129.069595	173.641052
135.061111	193.694412
137.077667	71.540604
138.079468	89.527771
147.061554	488.617279
148.033188	74.286339
149.076218	585.154114
159.069427	54.814114
160.081818	71.410263
160.087784	73.143173
162.084564	600.60022
174.093002	345.090454
175.103226	116.987167
177.107666	2473.263428
182.038162	335.461426
191.052917	345.083252
192.057037	193.658112
195.055817	62.677361
199.086777	79.677361
202.057266	117.403847
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206.059952	285.123932
207.072083	186.876083
217.043808	317.660126
230.077148	154.45517
232.07901	54.006416
233.074356	1395.464722
257.071533	97.403847
267.033142	262.818329
268.042999	17008.400391
268.06662	46.341888
270.041382	3793.844971
281.053131	1141.209717
292.045074	578.851501
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305.050995	1168.824585
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307.066803	47345.777344
307.087433	583.794373
307.334351	17.329056
307.587708	57.638866
308.280212	23.925207
309.672913	26.423096
319.069702	92.728683
389.093048	77.485168
427.105865	275.185883
483.165894	945.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219589
PEPMASS=376.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163166 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)
INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219589
SCANS=8106
43.01371	100.630608
171.980194	41.341518
376.057922	46.528984
377.048737	103.604149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219590
PEPMASS=354.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163166 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H16ClN3O3S/c16-10-1-2-12-11(7-10)19(15(22)23-12)8-13(20)18-5-3-9(4-6-18)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)
INCHIAUX=BAJWLXGRNINICH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219590
SCANS=8107
112.075645	2541.656738
129.101273	720.311584
134.006332	1156.243896
142.973114	164.302933
169.982529	10067.870117
197.977753	9470.128906
198.988724	191.352371
199.973145	970.163879
225.972427	1366.557373
253.941589	10.800768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219591
PEPMASS=365.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NC-2100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cnc3cc(OCc4ccccc4)ccc3c2)S1
INCHI=InChI=1S/C20H16N2O3S/c23-19-18(26-20(24)22-19)9-14-8-15-6-7-16(10-17(15)21-11-14)25-12-13-4-2-1-3-5-13/h1-8,10-11,18H,9,12H2,(H,22,23,24)
INCHIAUX=AZKFGOQRYCSQPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219591
SCANS=8108
30.770485	65.775055
65.03672	1710.455444
67.044044	12.302138
91.027649	57.618343
91.053284	51774.886719
91.059883	44.763351
91.065125	724.763855
91.142494	30.293381
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91.330528	102.135628
91.336433	84.510635
91.463516	17.579096
91.597198	27.189409
91.717133	15.946731
91.806366	59.171848
91.858849	17.890846
91.905571	30.182831
91.922211	21.095367
92.038742	48.068974
93.861221	34.407547
93.981346	16.525473
103.054855	83.596313
130.064819	355.669769
145.049774	37.594131
158.059921	3986.360596
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170.059784	34.606808
221.119217	142.108978
246.044571	35.96146
249.116165	613.3703
274.040619	540.411316
274.056366	32.460239
287.046875	75.198311
287.055847	46.249619
294.097107	88.930077
305.130829	27.098717
337.100433	616.669312
364.605194	32.005661
365.078125	113.113899
365.095612	3157.769531
365.144409	13.090011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219592
PEPMASS=471.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-00446687 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2c(F)cc(F)cc2)CC(C)C1(O)c1ccccc1
INCHI=InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3
INCHIAUX=WHPJOAUPIZDJNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219592
SCANS=8109
39.018536	29.746723
41.033485	115.050476
42.02903	159.279388
42.486073	11.915012
44.051819	37.938251
55.014969	407.023926
56.045963	96.297195
57.031013	59.974777
57.06749	601.950195
57.07254	51.933079
68.048058	159.579468
70.063324	9936.946289
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70.685776	19.49197
84.079788	55.512836
91.053986	384.255463
96.042976	28.148954
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100.075005	2626.651367
105.03334	96.573975
105.069183	215.297318
110.096367	30.780411
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114.054688	385.773376
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119.086174	135.935562
120.079086	66.37632
121.045296	119.601837
127.036018	810.78949
129.069534	43.2272
131.086288	191.85437
132.081329	84.719147
133.041977	79.09137
133.048141	47.616207
135.05899	111.29512
140.028671	63.279556
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142.06691	11.309038
143.08519	125.133369
145.046234	113.097168
145.06575	39.425098
145.100891	59.15184
153.039322	146.307495
153.050674	989.954163
154.086945	51.620079
156.060577	737.952271
159.114594	190.948456
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161.040802	54.612659
162.071106	148.445206
163.032669	45.276894
164.044876	60.697567
165.050827	644.463928
165.065002	21.510603
166.047394	103.308258
168.06218	692.132019
171.115204	55.183865
171.120132	40.69622
173.051193	38.875229
174.094223	23.555693
180.061264	243.021835
181.046463	908.389893
182.058212	26.547974
182.077652	2707.380127
188.143326	3833.82251
188.151962	25.768082
188.158707	38.055035
192.064056	54.554199
200.143799	621.984009
204.140091	129.132965
206.154007	1419.293457
210.059875	31.524904
210.072449	3876.295898
210.08223	18.614281
210.091324	26.99984
211.081253	13.135659
212.089798	54.216255
216.139008	137.925491
218.144669	81.359253
218.153687	4188.253906
218.16745	22.83252
218.184616	39.544231
232.133194	33.945477
368.181335	256.86734
386.193451	1378.574219
387.183746	51.954086
395.199371	24.807907
397.201202	73.504189
397.209137	778.456604
398.220856	43.634186
413.20105	48.12244
415.219696	13275.005859
415.241089	100.372643
415.250946	17.501898
415.256622	15.827127
416.292053	26.588377
417.234741	96.428749
471.282471	4663.54541
471.304443	108.072495
471.333893	20.757875
472.301971	32.408924
474.04657	22.012896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219593
PEPMASS=554.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219593
SCANS=8110
43.049355	93.0
44.045563	82.0
55.051849	654.0
56.046822	395.0
56.759182	43.0
57.032879	117.0
67.016258	926.0
68.995667	118.0
70.062828	304.0
72.078407	122.0
73.062485	247.0
73.065292	125.0
74.057396	82.0
77.036133	322.0
77.040268	93.0
79.052589	264.0
79.059235	112.0
83.072372	50.0
84.027092	94.0
84.080025	6462.163574
84.08757	146.0
84.874359	59.0
85.075615	138.0
85.203148	37.0
86.406357	117.0
91.05307	71.0
94.037453	143.0
96.079521	715.0
98.097198	188.0
102.057312	126.0
102.090973	358.0
102.096985	91.0
105.068871	1676.906006
107.048752	843.0
109.960457	128.0
110.095726	3943.541992
111.09153	116.0
112.11145	233.0
113.081917	68.0
117.99099	154.0
128.107056	1328.0
128.117279	220.0
129.533875	56.0
129.787842	49.0
131.050568	132.0
133.064636	1657.853638
133.487259	42.0
141.092438	50.0
143.073135	112.0
144.019653	113.0
144.057358	97.0
146.083359	68.0
146.115631	127.0
146.12323	80.0
151.07608	91.0
161.093811	95.0
165.077118	110.0
168.102127	283.095245
171.104233	97.0
181.088608	69.0
200.036392	78.0
201.090698	118.0
204.122116	88.0
204.137177	577.0
207.130997	89.0
211.096893	299.125
212.068863	143.0
222.10054	142.0
222.149063	4915.0
222.168427	74.0
223.133972	67.0
223.286499	44.0
225.080765	91.0
226.085678	119.0
226.102203	80.0
239.085938	125.0
240.148376	76.0
240.159714	9303.0
240.175156	43.0
240.486816	54.0
240.742615	46.0
241.061966	57.0
241.174149	111.0
241.615829	59.0
242.30954	67.0
246.523148	37.0
254.080719	210.0
256.096069	105.0
267.084534	57.0
268.099365	48.0
269.096375	280.689941
269.10498	701.310059
270.044464	49.0
282.092224	83.0
283.072205	298.0
298.083374	184.0
298.092865	163.0
301.085022	226.0
302.485596	56.0
313.441132	99.0
314.122742	58.0
315.097839	17176.0
315.121002	74.0
315.139618	57.0
315.16748	82.0
315.555176	48.0
316.121796	34.0
316.216736	47.0
316.272614	37.0
316.294952	45.0
316.730865	68.0
317.098175	116.0
323.147217	49.0
387.163269	117.0
515.001709	70.0
522.226624	180.0
539.140564	101.0
554.253479	161.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219594
PEPMASS=576.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162421 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCNCC(O)COc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H35N3O8/c1-19-25(28(34)38-3)27(21-10-9-11-22(16-21)32(36)37)26(20(2)31-19)29(35)39-15-8-7-14-30-17-23(33)18-40-24-12-5-4-6-13-24/h4-6,9-13,16,23,27,30-31,33H,7-8,14-15,17-18H2,1-3H3
INCHIAUX=HBXMSJLNXYLVTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219594
SCANS=8111
43.013321	35.302109
84.079773	94.745369
97.063324	14.356903
99.045319	17.453398
110.096298	104.440125
112.111954	35.995598
140.076645	12.035121
222.148117	147.860153
222.154144	53.298347
244.130493	176.050201
355.088806	208.316605
576.232666	65.229813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219595
PEPMASS=361.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resocortol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C22H32O4/c1-4-18(25)22(26)10-8-16-15-6-5-13-11-14(23)7-9-20(13,2)19(15)17(24)12-21(16,22)3/h11,15-17,19,24,26H,4-10,12H2,1-3H3
INCHIAUX=HERCGHIBUWWDIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219595
SCANS=8112
39.01762	38.653954
43.0135	132.774673
53.034752	94.234726
55.014252	82.233231
55.0518	200.218872
57.030594	1338.375122
57.037624	52.022667
65.036964	11.319542
67.053078	369.87674
69.031349	133.063354
77.037224	280.766968
79.053406	373.309692
81.068199	268.002289
83.048103	321.325806
91.053612	727.411133
93.069267	457.211975
95.084976	222.12825
97.064438	1322.750977
99.042946	47.080116
103.054939	31.946514
105.069489	730.34552
107.048813	78.181648
107.084549	224.67276
109.064453	693.897522
111.079391	103.003937
117.068764	280.49585
119.085304	583.799805
121.0644	1409.736572
121.102295	172.358276
123.080994	829.359741
129.068924	106.277802
131.084595	311.91394
133.100159	177.242493
135.080002	228.566971
135.094391	13.776917
142.076736	46.63018
143.08519	231.171982
145.065277	66.701653
145.100204	466.559021
147.081024	74.279007
147.117737	343.84082
149.094681	97.616737
155.086838	60.68708
157.100769	278.789764
159.083282	90.645416
159.113403	58.108025
159.117813	372.683929
161.094666	50.943607
161.132767	141.68399
163.111832	462.872192
169.102463	168.800461
171.115967	222.984268
171.125748	114.003616
173.096497	141.085968
173.132324	248.061737
175.112198	230.852295
175.1492	80.097694
177.125336	96.677872
181.101288	115.507355
183.119141	168.273285
185.13208	507.402985
187.148834	162.78476
189.126511	356.809418
191.141769	97.424728
195.116867	105.815025
196.091858	38.360962
197.1297	44.214237
199.113861	90.06192
199.146988	50.906036
201.126617	103.051796
206.163559	56.576183
207.116135	51.884548
209.13443	71.942978
211.112122	14.733415
211.150833	89.207314
223.148193	163.867111
225.163849	97.781792
227.142059	101.078621
229.159897	17.766977
241.158569	150.844742
243.175385	19.435125
250.173203	24.952789
251.177704	120.326622
253.158783	126.305038
267.179382	193.069809
268.188873	145.179062
269.189972	950.787415
270.194763	41.430214
271.170959	36.393597
286.191803	138.034744
307.202728	100.58226
325.210632	144.026093
325.219147	113.153564
361.239166	114.102295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219596
PEPMASS=453.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flumethasone 21-acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C24H30F2O6/c1-12-7-15-16-9-18(25)17-8-14(28)5-6-21(17,3)23(16,26)19(29)10-22(15,4)24(12,31)20(30)11-32-13(2)27/h5-6,8,12,15-16,18-19,29,31H,7,9-11H2,1-4H3
INCHIAUX=ISSQQUKLQJHHOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219596
SCANS=8113
43.013439	1921.272827
43.020046	85.319839
53.035103	67.93058
57.030506	71.590172
61.026104	160.771957
67.052147	113.052368
74.044609	30.051401
75.043335	87.97435
77.038483	137.079987
79.05365	134.676178
83.048035	84.904037
91.053841	727.919495
93.06942	208.765213
95.047836	105.48999
95.087189	135.685287
97.06311	27.284428
101.022789	323.378174
103.053574	74.544571
105.069824	387.453735
107.047043	56.396702
107.08503	188.235962
111.079971	130.662308
115.05246	93.477219
117.069748	351.384888
119.085251	239.183929
121.064339	3138.601318
123.078995	129.217621
125.059998	156.459778
128.063553	144.226288
131.084167	70.033463
133.064362	241.402786
135.079895	612.980042
137.0755	55.814774
137.096725	155.878113
139.055405	273.397217
139.09166	73.10746
142.074615	93.203957
145.064865	451.460297
145.096405	21.582159
147.080811	762.532532
149.094238	87.085686
151.091217	102.126343
159.080429	286.681641
161.05864	71.079384
161.095322	193.254913
163.112762	24.746414
165.070862	68.811241
165.092743	110.625092
169.067764	163.198425
171.07988	598.79895
173.096085	45.440186
175.075516	124.914604
175.092651	250.425537
177.070084	63.728195
185.094742	74.476707
187.075302	210.103424
191.087036	126.0261
195.082199	107.091454
197.09346	135.510269
201.107712	66.830009
202.095764	33.544865
205.0634	58.400326
207.09996	30.670166
207.116241	95.801743
209.07724	11.657713
209.093231	257.463806
209.097031	152.044952
211.111771	106.890053
213.090729	129.167435
219.102158	64.136063
219.118362	142.274048
223.110748	223.398682
225.125824	394.707825
229.099991	32.157169
231.118469	31.450064
233.09613	80.347023
235.111328	599.640442
236.120911	19.885754
237.12886	284.006042
238.097855	69.149338
239.105713	146.920273
241.100983	95.75116
245.09581	54.782711
247.110992	67.526085
251.11203	90.077347
253.122467	1321.263794
253.13382	37.877243
253.16011	104.410736
255.12085	22.907278
257.133362	82.485313
260.119537	128.058609
265.118195	82.156593
265.156586	101.77095
271.11145	62.751049
273.128113	107.570221
275.142517	308.879608
277.161041	137.306793
279.136475	124.703262
287.143433	49.913651
289.159088	324.817169
291.160919	61.713078
293.154633	55.752495
295.149567	103.840057
295.168732	71.275436
307.165405	57.832703
307.176422	65.671196
312.132812	50.683186
317.150848	294.306671
335.162262	121.838104
338.162872	66.295395
353.179016	67.944328
371.187439	64.394073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219597
PEPMASS=389.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=purvalanol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CO)Nc1nc(Nc2cc(Cl)ccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)
INCHIAUX=PMXCMJLOPOFPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219597
SCANS=8114
41.034405	174.650513
45.02943	118.28521
69.068047	318.877258
82.039146	178.509048
109.050438	380.565979
134.046387	330.156647
244.03746	251.067825
261.065735	3735.582031
263.062347	681.651184
273.067017	361.052643
303.110931	1175.349121
304.122681	38.65633
329.130829	164.088821
347.136414	758.250549
349.137543	213.404388
371.174774	87.585594
389.184998	591.068604
391.188721	132.994186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219598
PEPMASS=370.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=65492-83-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C
INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219598
SCANS=8115
43.014366	66.102188
43.048939	36.477123
93.067085	32.83485
97.06353	56.28017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219599
PEPMASS=348.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=65492-83-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccccc1)C2C
INCHI=InChI=1S/C18H21NO4S/c1-13-16-12-18(23-3)17(22-2)11-14(16)9-10-19(13)24(20,21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3
INCHIAUX=UTNZJYLQOHPHTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219599
SCANS=8116
55.016209	64.843124
56.046654	65.914848
77.037292	2368.758789
79.050598	98.743866
91.053101	659.513184
92.313553	17.466085
93.068192	60.026825
95.048332	100.608955
96.46627	12.32566
103.053879	72.326714
105.042984	130.451294
105.069672	428.812164
107.048576	241.903412
107.085411	66.70755
109.06498	126.715073
115.055908	112.413406
116.047333	26.420198
117.069	475.035492
119.050308	38.10778
119.085907	98.252151
119.094994	54.493912
121.064362	329.060455
123.079269	56.401093
125.05899	58.307079
128.058014	43.566433
128.063156	132.874832
129.070297	287.352386
131.072952	172.850372
132.055969	247.432846
133.064667	602.782227
134.071411	46.600079
137.059021	178.987823
140.998352	78.242554
141.071915	65.672058
144.057068	68.016815
144.06012	88.567467
145.064896	856.635193
146.061493	23.765739
147.067917	272.814453
147.080475	665.595642
148.052185	66.0298
149.060104	201.509262
159.066132	132.744156
159.081161	759.875671
159.090134	36.805237
160.076096	713.489685
160.087769	1848.679565
160.114273	73.557312
161.059586	289.945801
162.055405	466.627808
163.07428	147.763733
163.112076	81.838554
164.083466	377.5737
174.091263	66.155312
175.074493	484.677765
175.098511	808.879517
176.071411	300.064697
176.083313	1335.137695
178.100296	340.652893
189.092117	115.284393
190.098831	1272.132568
191.092514	68.876122
191.128036	53.531288
192.102234	3796.803467
195.080414	32.520908
206.118469	286.907684
207.119431	52.673889
207.126999	737.411072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219600
PEPMASS=343.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutoprazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CC1CC1
INCHI=InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
INCHIAUX=OFVXPDXXVSGEPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219600
SCANS=8117
22.946747	136.0
55.05143	775.0
55.856312	34.0
70.669174	117.0
77.036133	84.0
89.038048	112.0
95.029755	97.0
97.063118	77.0
103.715759	100.0
104.04866	483.0
105.042801	83.0
105.057655	330.0
109.044876	1058.291748
109.102409	97.0
110.998138	236.0
111.081604	80.0
113.015839	310.815796
122.040855	224.0
122.736244	25.0
123.024513	426.0
124.053474	116.0
125.015015	155.0
129.051697	68.0
130.050995	104.0
131.075729	109.0
133.039429	118.0
133.050308	116.0
138.012543	91.0
138.03653	34.0
139.979019	87.0
140.026016	6319.80127
140.339752	33.0
141.036484	110.0
141.205063	22.0
142.021423	391.848633
142.142853	20.0
144.079987	105.0
145.103592	86.0
147.114059	61.0
149.046295	37.0
150.02388	73.0
151.014313	104.0
153.030197	49.0
158.044464	69.0
159.082779	74.0
163.00592	158.0
164.027023	223.0
165.022568	1529.0
165.040787	41.0
166.004028	627.0
167.019043	167.0
168.016083	102.0
174.029831	50.0
177.019928	97.0
179.075821	66.0
180.022858	125.0
191.075928	110.0
193.014542	260.554352
201.075104	89.0
206.081253	79.0
206.117325	90.0
207.04512	136.0
211.078217	205.0
214.045822	94.0
225.08078	92.0
226.090057	1374.0
233.036423	65.0
235.064392	89.0
239.095657	202.0
241.052216	130.0
245.039398	439.0
250.862503	53.0
251.111328	73.0
251.312958	85.0
252.8815	50.0
254.081772	131.0
255.069107	60.0
255.171967	35.0
258.047668	136.0
259.040161	93.0
260.051361	200.0
261.058868	739.60437
261.449707	32.0
270.049652	76.0
270.594513	20.0
271.042389	134.0
273.058716	1085.0
273.070038	83.0
275.056519	53.0
280.138306	62.0
286.078308	261.190491
286.086884	77.0
286.100159	126.0
287.797577	113.0
288.042755	45.0
288.074738	107.0
289.053864	16111.93457
289.069916	55.0
289.179413	23.0
289.705811	44.0
290.24176	91.0
290.543152	19.0
290.604706	38.0
290.639526	69.0
290.910034	27.0
291.092224	106.0
291.121674	32.0
313.090881	95.0
316.09668	78.0
343.081909	110.0
343.091553	124.709862
343.100586	2127.998535
344.374786	56.0
345.089233	53.0
430.512207	20.0
450.14032	20.0
601.703918	34.0
762.952576	20.0
816.848145	20.0
926.881409	20.0
970.999084	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219601
PEPMASS=465.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-16638 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23)
INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219601
SCANS=8118
31.799337	11.0
64.329529	11.0
82.238434	11.0
165.09729	11.0
166.095718	73.0
185.047531	11.0
191.069412	65.0
206.360931	11.0
234.57341	11.0
240.781616	11.0
258.433838	42.0
335.899445	21.0
402.640106	11.0
407.051666	69.0
440.410004	12.0
465.057068	163.0
603.361633	11.0
624.138428	11.0
702.41217	11.0
708.318542	11.0
719.126831	11.0
767.227173	11.0
807.64563	11.0
941.569763	11.0
1045.628052	11.0
1080.299805	11.0
1124.934448	11.0
1147.377686	11.0
1203.386719	11.0
1273.361938	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219602
PEPMASS=443.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-16638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCSc2nnc(SCC(=O)O)s2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C18H22N2O5S3/c1-3-5-13-14(7-6-12(11(2)21)16(13)24)25-8-4-9-26-17-19-20-18(28-17)27-10-15(22)23/h6-7,24H,3-5,8-10H2,1-2H3,(H,22,23)
INCHIAUX=RRUNJEUMTFLLDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219602
SCANS=8119
39.017651	187.705582
41.034084	914.62561
43.013515	715.536133
59.988827	263.856842
67.039345	893.041321
71.022354	1967.760132
71.98835	3242.567383
73.010239	187.593063
83.059326	167.736542
85.038528	333.194763
86.999603	76.707916
100.020706	5994.663574
103.96225	394.647217
117.011688	402.911774
118.032272	365.213074
123.043083	2653.033447
131.049911	111.765175
131.994247	217.789261
133.065811	543.082581
137.057495	152.807571
145.006012	1364.383911
147.043167	168.747971
151.075348	2933.782959
161.070877	153.408951
163.045288	10.633448
163.074402	273.132721
165.091721	494.221069
175.075653	68.662079
179.070541	212.403168
189.091858	113.540672
189.968872	1588.002808
191.105881	137.797241
193.087219	175.234818
193.122345	3412.518555
207.100723	227.262344
208.951385	184.067581
230.969696	200.593384
236.134109	45.128288
248.98233	23270.960938
249.001556	268.44101
250.04541	16.66552
250.539215	21.768616
250.977295	1950.9375
383.054718	126.412384
401.065674	437.626007
401.082825	74.160355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219603
PEPMASS=295.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfametomidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=QKLSCPPJEVXONT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219603
SCANS=8120
54.021626	213.814423
56.04948	3099.872314
64.962158	77.536758
65.038788	6761.196289
66.034233	223.35997
67.028984	1101.535034
69.044952	196.365921
70.029671	146.031921
73.076477	129.633392
80.049431	1593.254517
82.017677	76.652771
82.029152	110.729942
85.039276	209.611588
92.049568	12907.732422
92.056877	39.742886
93.045471	117.377151
93.056625	519.730164
93.067238	108.540382
97.061737	73.308685
98.046715	65.746033
99.055283	743.008667
108.044701	8442.949219
108.056442	50.28743
109.063919	538.917053
110.059738	209.1866
111.055069	404.175598
123.043251	195.873947
125.058189	213.011353
131.060913	46.429886
138.058823	94.313416
138.066193	1759.278931
140.082153	7400.135742
145.05925	95.9515
156.01152	2570.003662
173.059616	352.20047
202.027069	1010.571838
229.10907	1046.6521
230.106964	223.790192
295.086609	629.531128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219604
PEPMASS=321.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rodocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1
INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)
INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219604
SCANS=8121
32.064236	57.819019
39.022861	116.32811
42.033798	181.290115
43.054661	189.596863
44.049625	3988.97876
44.055126	172.341568
53.038898	170.79184
55.053856	499.6633
56.049267	82.570915
58.065323	321.277954
65.038826	313.600128
67.054222	9656.579102
67.062576	81.42968
68.050552	131.601898
69.069183	255.108917
70.065117	1641.597778
77.038315	267.010345
79.05426	2730.914307
81.069527	1851.285278
91.054802	314.898804
93.070198	963.935059
95.085121	697.501343
96.080009	202.4245
105.069107	286.051453
107.085495	2158.830811
109.101349	4935.594727
109.111931	228.161362
110.097153	172.512131
121.099655	198.922638
138.073227	53.800488
138.101257	20.100664
138.127777	57849.558594
138.141373	617.948608
138.15033	46.316204
138.662048	16.659094
139.186035	40.363724
139.227875	47.676945
139.259186	48.603142
140.02446	150.459946
140.181747	16.492231
168.01915	94.802895
321.173248	704.607849
321.18219	246.936264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219605
PEPMASS=267.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=desipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
INCHIAUX=HCYAFALTSJYZDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219605
SCANS=8122
39.02372	57.026596
41.039314	134.244598
42.033649	219.869934
42.274044	25.115879
44.03965	47.315994
44.049908	11710.913086
44.053864	35.768017
44.056858	186.068695
44.492435	12.695196
45.046642	32.867069
56.049805	548.12616
57.057499	2827.106689
57.067417	47.858158
65.039413	60.272408
70.065712	76.436966
72.002251	17.600723
72.066704	46.021393
72.080917	20244.388672
72.089088	171.141403
72.139671	10.401451
73.111969	10.436679
77.037994	30.206259
91.054077	505.859497
103.053993	51.153206
105.069183	173.780746
115.054466	154.434235
118.064789	206.287079
130.064346	81.612534
144.080109	95.404686
145.085007	55.770775
158.095764	133.260437
165.068405	54.391861
166.072342	28.01713
166.076996	86.577377
167.074341	110.172386
167.084717	74.508263
178.075531	48.799103
179.083313	76.844727
180.081467	548.644165
192.080658	260.172455
193.088043	3213.454834
194.089127	41.517872
196.113312	358.063782
206.094666	157.468002
208.111954	4895.879395
220.111038	112.457504
236.142578	829.504333
237.394302	13.24754
267.191315	40.800106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219606
PEPMASS=333.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2
INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
INCHIAUX=YKGGGCXBWXHKIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219606
SCANS=8123
51.023026	46.830322
55.017769	121.967133
65.039261	221.270538
68.996513	253.648804
77.037971	335.092499
95.011665	81.358521
105.03347	68.209335
115.054596	110.429298
131.049713	80.125107
133.02951	46.637947
139.055466	97.656532
165.069504	52.126892
168.057037	35.328648
177.067551	90.417885
178.077499	84.59716
184.050308	55.96833
190.077499	126.98526
197.060104	49.959244
202.076614	281.365784
215.084885	198.40004
218.066635	22.963446
231.079681	282.748138
231.090134	56.692688
242.076675	20.244642
259.077454	48.018604
261.092529	46.141121
261.926605	18.587368
271.073914	217.939117
271.082916	115.002419
287.070099	1096.757202
289.084656	720.426147
290.059509	39.807522
305.081146	479.856049
315.057953	87.612366
315.068512	111.707474
332.618988	54.643875
333.075989	39570.105469
333.088409	20.134424
333.097504	319.725159
333.612305	32.303825
334.122711	10.144315
334.398956	25.102221
334.560272	23.719654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219607
PEPMASS=275.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mexafylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1
INCHI=InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)
INCHIAUX=ZYAHJRHHDCHNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219607
SCANS=8124
39.023567	209.182571
41.038853	221.371292
42.034359	1016.175049
53.039181	450.563263
55.029293	3426.178467
55.054531	2472.208008
55.060398	10.718764
56.015038	85.60321
59.916016	30.977674
65.038506	456.674652
67.029137	1516.317139
67.054192	5673.69043
67.062157	135.240128
68.013222	429.134674
69.044228	200.116531
70.027771	79.023796
77.03849	789.863831
79.028648	87.682785
79.054352	239.200912
79.059021	49.243721
80.062134	374.546997
81.044731	303.164795
82.028435	75.115143
91.054108	513.456604
93.070068	1594.50061
94.04023	85.953903
95.024178	338.523224
95.085648	3768.127441
96.055573	2161.536377
97.039795	734.384766
97.051399	26.503426
97.066803	61.414383
107.024857	47.414196
108.055679	2230.640137
110.070618	63.990623
122.034286	114.750259
124.040977	85.637787
124.050797	20755.265625
124.059349	56.078304
124.065247	68.858086
124.12886	24.019783
124.937492	12.365256
125.047409	44.764652
125.060539	25.463684
136.050552	15088.585938
136.060349	193.044373
136.064774	27.901623
136.074905	50.840023
136.840652	12.080171
137.04715	75.075378
142.061539	72.474007
150.030075	713.488892
150.065292	122.511497
154.061401	514.760803
162.065765	63.693474
163.061447	1872.647339
181.072205	15515.557617
181.081314	61.066959
181.188766	15.470715
182.067337	94.637444
190.134079	64.892075
193.072571	1493.110352
194.045624	11.585697
200.120789	67.830353
218.130188	177.652161
275.15097	264.953461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219608
PEPMASS=370.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219608
SCANS=8125
41.03857	65.292854
42.034191	181.917145
51.022324	46.269615
52.019093	64.46843
53.029076	108.722839
53.038143	99.25824
54.033836	230.782791
55.041653	502.060425
55.053566	80.139977
56.049515	507.872345
65.038452	117.538727
67.041649	142.203293
67.054535	674.112122
68.049217	409.101898
69.057236	57.25993
69.070152	156.924301
70.065285	179.301285
77.038261	66.379295
78.03405	275.544373
79.028786	72.010231
79.053612	146.349838
80.049599	291.631439
81.044815	90.456032
81.057007	618.921875
81.07045	157.759918
82.051102	89.053383
82.065163	2964.893311
82.078072	35.616306
83.060524	37.416775
83.067841	24.859816
84.075714	43.664875
84.080605	563.633789
84.0867	35.598007
91.053955	53.730961
91.060081	42.433102
92.049034	116.582321
93.034592	115.808617
93.046913	111.650795
93.055374	49.333881
93.068535	68.745163
94.045547	51.618027
94.051895	964.439209
94.065125	343.006195
95.052368	40.419785
95.060173	4015.125732
95.073517	198.186401
95.085419	47.923317
96.0438	50.976997
96.079788	502.593628
97.075256	92.445229
98.096169	75.393448
105.071671	24.888296
106.065247	42.470322
107.059792	168.750961
107.072525	64.196243
108.068207	1007.633545
108.079292	38.33564
109.063599	755.562805
110.082962	265.052094
110.092232	71.52729
110.096497	335.035614
112.112206	924.800476
112.11721	38.62011
112.123756	24.61153
118.06398	54.081982
119.060265	97.052017
120.068199	146.428543
120.080315	87.167137
121.028633	462.752777
121.075615	1168.736206
122.071259	6516.845215
122.083633	2073.176514
122.096237	28.184473
123.069366	37.968746
133.061646	34.23439
133.065811	61.055065
133.075165	164.108704
134.07077	1659.191895
134.083893	147.761398
135.091644	352.237274
135.097351	62.491539
136.086548	2006.259521
136.10054	190.635223
137.086517	32.824936
145.074142	65.351143
146.071518	59.200069
147.078445	41.835545
147.091141	257.224243
148.086807	2326.574951
148.112305	26.395538
149.104279	140.427902
150.103378	349.706696
159.093262	140.177277
161.107559	76.899117
162.102249	1211.625366
162.116821	32.438374
163.09874	27.714491
163.112396	33.441563
163.121811	227.048416
174.10614	71.231018
176.117767	1702.835938
176.130524	28.088539
176.136505	31.414141
177.127167	270.235199
190.130447	75.158798
190.134918	296.557526
202.135742	30.843958
204.149429	23700.269531
204.160019	53.673378
204.167938	116.205383
204.919067	22.952723
248.12944	34.979843
276.155731	78.482368
276.160797	73.852592
324.164795	50.29184
324.171844	317.951813
342.181213	2923.935303
342.195923	124.34256
342.208435	56.991486
368.197418	56.308105
370.212708	15990.087891
370.236908	58.502125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219609
PEPMASS=316.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorprothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3
INCHIAUX=WSPOMRSOLSGNFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219609
SCANS=8126
42.034328	306.804352
44.049744	27.061153
58.065235	662.509827
70.065102	2041.476318
72.080414	112.16172
84.080673	1567.387451
115.053101	121.041832
128.062424	96.281105
129.067291	118.811249
162.022858	89.025406
165.069473	106.843948
202.079575	109.866859
203.085571	204.393845
204.084763	46.296219
210.048981	441.914246
212.03447	49.895912
221.041626	1667.982788
231.00296	3390.044189
231.028687	40.084778
232.340927	29.416899
232.640671	17.375483
232.998016	245.779831
234.048676	113.653328
234.055786	72.465263
235.05748	1482.481445
235.076599	88.656265
236.064224	1801.324707
237.05365	143.661224
238.053253	779.361389
239.082932	43.472839
245.019241	707.715271
247.014923	38.866459
256.009918	289.093994
269.015594	61.637577
269.021088	29.394808
271.024567	24.519751
271.033508	2686.015137
271.056335	29.315845
273.051636	426.867981
316.085205	36.68021
316.093536	553.937988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219610
PEPMASS=307.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tioxamast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
INCHI=InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
INCHIAUX=ROVWYOFNUFLLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219610
SCANS=8127
69.008423	1440.851685
77.03933	180.216522
85.969688	808.72168
89.038383	90.495148
91.054108	294.600708
103.041206	165.81279
103.055557	47.35548
117.035683	34.582512
121.010948	341.435181
121.064568	2383.45874
121.077461	47.606819
122.018547	893.177246
131.049728	98.194138
132.043442	307.20108
133.011169	206.490952
134.018372	337.589478
134.026718	44.763123
146.060471	226.056107
147.023239	33.349964
149.0056	266.2565
150.013397	3551.064453
150.035126	54.597057
151.020599	68.223167
152.005966	70.998734
157.040039	49.953663
159.03241	133.923615
161.015778	111.71814
162.025177	139.759338
163.008667	107.056282
164.029556	382.288757
164.039337	46.897579
165.036514	833.741638
173.018097	69.600929
174.025269	75.080254
175.008163	76.884895
175.06485	86.218346
178.031525	175.148056
189.012146	62.190548
190.019653	991.399048
190.0298	14.618656
191.003647	301.344452
206.024658	74.400589
206.031174	63.063084
206.046585	45.335419
207.057846	67.193268
218.014328	2572.014404
219.025589	34.328033
232.944	19.458067
233.037598	14467.981445
233.051193	43.147285
233.067841	27.100462
233.883392	35.270515
234.286682	21.920929
234.932739	17.291679
235.031952	81.298889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219611
PEPMASS=323.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162769 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscn2)c1
INCHI=InChI=1S/C15H15ClN2O2S/c1-10(2)5-6-20-14-7-11(3-4-12(14)16)18-15(19)13-8-21-9-17-13/h3-5,7-9H,6H2,1-2H3,(H,18,19)
INCHIAUX=HOQPGPJYFOGIHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219611
SCANS=8128
70.995003	150.305481
83.989693	179.8918
98.005989	812.063843
102.785332	11.445605
111.985313	1996.338623
111.999176	152.553802
266.998932	279.439514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219612
PEPMASS=295.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfametomidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=QKLSCPPJEVXONT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219612
SCANS=8129
65.037949	8868.6875
92.048996	15991.607422
99.054039	1206.361694
108.043762	13364.327148
138.065689	1944.997925
140.081284	10352.523438
202.0271	1184.734619
229.108505	1406.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219613
PEPMASS=321.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rodocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1
INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)
INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219613
SCANS=8130
22.869843	12.0
42.03196	124.0
44.048447	377.0
48.672001	75.0
55.053947	110.0
58.063324	110.0
65.594467	11.0
67.054474	445.0
69.070007	86.0
79.052971	95.0
81.070992	118.0
85.596954	11.0
90.178719	11.0
107.085648	80.0
109.100769	422.0
109.110489	99.0
138.127991	2656.813965
138.13768	167.0
138.494186	31.0
140.025116	124.0
237.996643	11.0
321.17926	86.0
330.435089	11.0
427.22644	11.0
461.898254	11.0
486.20282	11.0
495.654236	11.0
593.09021	11.0
599.118286	11.0
665.719055	11.0
701.141724	11.0
817.27655	11.0
870.542419	11.0
901.829285	11.0
925.967529	12.0
962.743347	11.0
1087.28833	20.0
1263.967285	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219614
PEPMASS=333.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2
INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
INCHIAUX=YKGGGCXBWXHKIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219614
SCANS=8131
51.024467	68.354561
65.038124	82.669319
68.996399	163.55455
71.012306	34.347427
77.037979	373.304718
79.019531	71.787682
81.033119	149.993439
93.032158	69.786697
94.040771	23.756584
105.032539	315.839142
115.054306	142.810089
121.025429	114.507988
131.049118	26.521492
134.03186	20.772839
139.053711	189.727798
165.069717	107.607582
167.048126	56.866505
168.058121	72.775963
171.043106	36.189461
178.076706	34.768898
189.069916	151.624512
190.077286	129.87738
191.079544	21.594135
191.085587	101.03672
196.050339	55.361519
196.055511	37.741833
201.055756	47.936272
202.078186	264.522064
205.044357	13.656338
205.067123	47.799313
215.086899	91.059311
215.097046	37.959103
218.071823	32.183678
229.048752	112.665642
231.080627	402.669952
247.073517	27.08066
259.075928	204.157593
271.073822	456.066956
287.071136	851.597717
289.084961	631.207397
305.078735	251.205673
305.084015	68.01355
315.063721	56.385548
332.98053	13.981952
333.055145	153.062668
333.0755	41747.207031
333.097076	457.993469
333.617462	19.492254
334.200806	11.279593
334.365143	16.174034
334.514984	10.625647
334.855011	16.143667
335.0867	87.148743
335.100342	12.672738
335.18692	10.521317
335.384064	23.145836
335.869934	14.047542
336.130585	24.509113
587.471008	26.229658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219615
PEPMASS=307.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tioxamast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
INCHI=InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
INCHIAUX=ROVWYOFNUFLLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219615
SCANS=8132
44.979164	38.523613
57.972748	24.455408
69.008141	1108.81665
69.014557	86.288643
77.037827	62.782887
78.047363	122.425659
85.969078	829.913879
85.973724	29.174286
89.037857	38.495861
90.047165	117.778053
91.053032	340.77182
93.070053	59.970901
99.984489	27.806641
103.04216	98.955864
105.057236	46.096622
117.033142	91.317032
119.049019	177.376648
120.000885	85.018974
121.010124	244.567734
121.015083	86.719406
121.064255	2937.240234
122.018288	860.627502
129.044037	75.095169
132.044846	407.927155
132.054871	218.73732
133.010284	256.117981
134.018829	395.555573
134.059143	22.425713
137.041519	37.276489
145.039444	30.764198
146.005859	88.221855
146.06041	109.083862
147.997055	66.508972
149.0047	149.36084
150.013275	4028.463379
150.027359	30.883389
152.009552	114.027565
158.041412	39.471516
159.034195	50.399918
161.016357	306.320892
161.07193	73.51944
161.09079	49.615173
164.029999	368.150452
165.037338	1153.055664
174.024628	33.597523
175.010178	155.733551
175.062195	38.043034
178.032394	191.286743
189.010818	95.734627
190.019409	1406.752563
190.031616	71.6492
190.891205	41.536011
191.004181	239.466827
202.017319	41.002949
206.026901	406.561371
218.014801	2627.29541
219.02887	25.673536
219.288193	19.558935
233.014465	14.178914
233.037796	16851.152344
233.056778	96.516357
234.032944	63.868362
234.300735	16.711243
234.714355	22.372141
235.059433	16.745728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219616
PEPMASS=323.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162769 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscn2)c1
INCHI=InChI=1S/C15H15ClN2O2S/c1-10(2)5-6-20-14-7-11(3-4-12(14)16)18-15(19)13-8-21-9-17-13/h3-5,7-9H,6H2,1-2H3,(H,18,19)
INCHIAUX=HOQPGPJYFOGIHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219616
SCANS=8133
43.017536	115.090111
69.06884	384.218079
83.989677	364.903687
98.005615	448.912842
111.984581	5982.003906
111.995392	157.75293
236.988663	145.441879
254.993454	203.703537
305.047546	29.462193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219617
PEPMASS=275.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mexafylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1
INCHI=InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)
INCHIAUX=ZYAHJRHHDCHNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219617
SCANS=8134
39.022839	165.832825
40.018379	212.816452
41.038654	390.312042
42.033695	1436.837524
53.013508	76.520691
53.038094	343.651306
54.033665	106.788162
55.028728	3721.637939
55.053856	2939.834473
65.038109	605.935303
65.043282	79.682983
67.028694	2102.005127
67.037178	43.949211
67.046318	22.325178
67.053741	6470.990234
67.058487	125.601425
67.062851	21.811714
68.012283	301.908264
68.037636	132.992111
68.049149	34.35067
69.043922	244.531647
70.028648	115.781052
77.03833	526.242249
79.053131	338.31134
81.04377	482.289337
91.054039	684.866943
93.069649	1241.910645
94.038986	297.781982
95.023285	525.192078
95.084854	3654.393555
95.095352	29.00968
95.100769	19.116699
96.05513	2974.210205
96.064163	50.816963
97.038925	688.38855
107.025154	45.628895
108.055214	2687.749756
122.071213	88.188293
124.049995	19840.101562
124.061203	63.055805
124.07122	57.723263
124.946754	40.238171
125.047043	50.634903
135.066254	45.6717
136.050339	14859.295898
136.059006	148.927536
136.066452	31.256804
137.046814	254.227707
138.066803	107.015152
149.045685	65.418083
150.029053	714.750488
154.060516	399.322083
163.061523	1529.330444
176.118439	44.967575
181.071945	14743.726562
181.86908	14.427449
182.421402	21.301107
190.135834	101.558174
193.071991	1152.661865
218.12999	91.835091
275.149841	235.351852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219618
PEPMASS=370.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219618
SCANS=8135
39.023502	57.961563
41.038467	55.871586
42.0336	223.081543
43.018158	26.658949
51.022224	38.263348
52.018032	24.143795
53.025723	171.616852
53.038029	78.984726
54.033401	222.882309
55.053871	175.613602
56.048805	423.324524
65.037689	53.446442
66.032944	66.386391
67.04113	194.630829
67.053375	251.324387
68.049065	462.242676
69.069908	124.787109
70.064667	247.429153
77.038353	133.155655
78.033005	252.585434
79.028641	92.107605
79.054375	70.263039
80.048668	316.426056
80.055695	42.724911
81.044083	49.991974
81.068382	127.22847
82.050835	58.835327
82.064507	3244.820068
82.070496	103.625458
83.072281	572.477722
83.084877	90.962585
91.054657	34.330421
93.033287	47.164337
93.04483	296.755188
93.069336	69.75441
94.052048	1249.797363
94.058548	24.67391
94.064461	201.268143
94.072365	41.570034
95.035866	23.214895
95.047012	34.349354
95.060112	3880.834473
95.072792	37.133636
95.084702	131.802261
96.080345	698.486511
97.075363	198.123795
97.087723	31.019943
98.094711	125.943001
103.015457	39.358761
106.052444	81.368561
106.067749	54.70261
106.075485	34.830269
107.049896	30.666105
107.060509	256.218292
108.067673	771.918701
108.079384	151.554199
109.062485	669.84491
109.086014	95.744705
110.082024	171.709442
110.09552	311.702179
112.11161	1361.844604
112.120972	55.372528
119.059898	54.37981
120.058029	70.559845
120.067001	55.936436
120.07991	43.191864
121.028839	308.026978
121.075333	1392.723755
122.063515	32.47353
122.070999	6164.720703
122.077011	21.49935
122.083611	1939.575562
122.090294	57.652046
122.097214	52.445335
123.061729	46.318817
123.072548	149.29895
124.098465	43.530769
131.058884	42.107227
132.067703	67.710449
132.082504	21.134727
133.074829	191.572769
134.070862	1770.377441
134.082474	110.473335
134.095459	44.295605
135.070312	27.642199
135.091171	496.036407
136.086487	1610.388672
136.099197	116.587257
146.067291	69.619621
146.084885	24.640251
147.078003	96.933968
147.091492	123.049828
148.086349	1722.456421
148.100494	128.592621
148.112549	50.658897
149.08522	56.049713
150.102905	348.125336
150.114914	99.029015
159.091782	125.809113
162.10228	1079.797363
162.11084	59.689205
162.114655	71.008217
163.12207	205.410156
175.110703	33.663258
176.118439	1637.156128
176.12587	68.527023
177.116302	60.892029
187.121201	35.272781
190.134964	283.072601
202.133438	57.547401
204.045776	25.193439
204.11351	22.591246
204.149338	24010.90625
204.166	118.38015
205.162888	57.281216
230.121674	29.059975
248.130264	22.009684
276.157593	145.964645
298.189056	38.953621
324.162933	24.97847
324.171387	394.882355
342.181732	2586.951416
342.197754	24.934017
342.208496	38.474831
343.172729	40.447357
343.200836	29.275875
370.186432	67.807083
370.212677	15217.396484
370.231384	120.494476
371.199066	29.295645
372.214691	22.373293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219619
PEPMASS=316.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorprothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3
INCHIAUX=WSPOMRSOLSGNFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219619
SCANS=8136
42.033634	323.578918
58.06443	1063.300537
58.067959	81.407722
70.064789	1591.234741
72.082153	61.36779
84.080055	1703.528198
84.089928	60.253628
115.055115	96.570503
128.061142	84.810989
149.012375	33.709644
152.061844	41.410652
159.025986	27.886007
162.023773	36.652416
165.069229	112.837029
195.025879	74.418747
202.077286	165.790573
203.084427	238.796951
210.050735	701.840149
212.037354	107.601288
221.041672	1746.175171
231.003311	3511.447266
231.022263	37.005516
234.05159	216.078598
235.057083	1345.47644
235.064407	75.975342
236.049103	67.022842
236.065125	1565.053345
236.078278	37.396469
238.054062	755.515198
238.087585	42.28949
245.016006	265.028595
245.021469	423.421417
247.014328	107.581635
255.003067	68.785362
256.009064	598.853455
256.999054	27.47184
269.0159	72.439842
271.033417	3252.357666
272.049408	120.326324
273.030884	253.959122
273.051636	323.985229
316.091064	776.342041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219620
PEPMASS=419.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maxacalcitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O
INCHI=InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3
INCHIAUX=DTXXSJZBSTYZKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219620
SCANS=8137
108.094063	89.0
152.794815	11.0
179.799271	11.0
279.195221	75.0
293.629791	12.0
329.499298	11.0
419.277802	49.0
562.348877	11.0
649.176025	11.0
688.045166	11.0
880.617859	11.0
1104.25769	11.0
1198.545898	11.0
1203.902222	11.0
1260.63916	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219621
PEPMASS=295.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfametomidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O3S/c1-8-14-11(7-12(15-8)19-2)16-20(17,18)10-5-3-9(13)4-6-10/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=QKLSCPPJEVXONT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219621
SCANS=8138
39.024261	234.328369
42.035301	320.984283
56.05019	4545.933594
56.054886	82.475227
57.045181	81.484184
65.039223	10832.588867
65.045837	68.236534
67.029579	2054.485596
70.029587	235.363419
70.053406	120.988747
77.038567	47.966312
80.049721	2739.772705
82.016457	183.774414
82.028908	362.36911
85.039207	264.348175
92.049515	19153.845703
92.060883	235.443008
93.044037	211.936722
93.057251	742.593384
93.066406	101.515076
97.040001	322.057068
99.055901	1322.818359
108.044312	13839.516602
108.055634	183.615005
109.063698	615.068176
112.064445	185.937943
118.05336	82.721184
122.070084	74.549393
123.041451	330.20462
125.057709	319.417175
131.060287	166.667694
138.065933	2775.496094
139.720551	29.203129
140.081482	9161.986328
141.078735	238.860748
145.060883	270.664856
156.011505	3308.061279
156.019974	77.600578
157.009766	54.846153
173.05806	248.977997
202.027252	875.20874
229.10817	1863.117554
229.118027	32.832211
230.243607	14.22151
295.08551	693.618103
1112.341675	63.190117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219622
PEPMASS=333.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2c1ccc(O)c2
INCHI=InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
INCHIAUX=YKGGGCXBWXHKIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219622
SCANS=8139
55.018276	36.536358
65.038788	220.978546
68.996918	302.161713
77.039131	210.339478
81.034683	84.115128
93.033241	107.169144
95.048538	37.599361
105.032196	196.227783
109.063698	25.031153
115.053848	175.379211
121.029861	119.458183
131.048843	173.461823
137.023453	36.626694
139.054062	176.004532
155.046951	61.621315
155.057358	71.923271
165.067123	106.111725
167.048935	29.621407
178.077744	80.222511
179.084259	64.129707
184.050735	136.699554
189.071915	155.041107
190.071671	75.667442
191.084686	229.129913
196.051178	50.657394
202.076187	401.339661
215.08548	128.098404
215.094772	45.943161
216.089645	69.139229
218.073135	49.883202
229.045425	42.348274
229.051834	132.673706
231.078568	213.614426
233.099731	61.203739
246.064346	65.688515
259.072632	142.858658
260.08432	33.348621
271.076935	413.966644
287.070099	604.214111
287.079773	35.976757
289.085876	579.737976
289.094513	61.77375
305.08139	397.945282
315.068848	230.008972
333.051849	43.267128
333.075867	42894.269531
333.097595	396.277588
333.969696	13.407637
334.014954	33.482475
334.109955	20.70406
334.24176	22.509903
334.45871	16.365841
334.57074	22.94215
334.622467	12.530864
335.330902	17.543242
335.900879	13.832947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219623
PEPMASS=321.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rodocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1
INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)
INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219623
SCANS=8140
28.990978	36.819008
41.040104	160.560654
44.050861	4700.364258
55.055534	237.134323
58.065487	353.112305
65.039101	67.652893
67.054863	8490.466797
67.064026	98.771362
68.089005	17.481537
69.069122	510.422852
70.065689	1444.576416
79.054512	2184.796631
81.070007	2390.875244
91.054497	85.900192
93.069557	337.345276
95.086342	598.841309
96.081947	146.844147
107.085518	1917.852661
109.10096	4103.347656
121.101357	363.181061
138.110901	85.987984
138.117035	62.423439
138.127548	52455.328125
138.142029	341.422119
138.851837	10.303293
138.866241	37.637451
139.064865	17.010153
139.13855	123.184433
140.027451	281.614807
321.164856	52.866653
321.172638	752.345825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219624
PEPMASS=275.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mexafylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC1CC=CCC1
INCHI=InChI=1S/C14H18N4O2/c1-9-15-11-12(16-9)18(14(20)17(2)13(11)19)8-10-6-4-3-5-7-10/h3-4,10H,5-8H2,1-2H3,(H,15,16)
INCHIAUX=ZYAHJRHHDCHNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219624
SCANS=8141
29.989687	36.376228
34.153362	12.749367
39.024532	134.188248
40.020016	159.527298
40.806526	23.956821
41.039783	141.509903
41.042419	48.122227
42.035336	978.534668
45.654663	39.037529
51.024021	51.160709
53.013588	63.021202
53.039761	198.53363
54.033634	102.870186
55.029686	3053.802734
55.038879	54.857903
55.05518	2797.749268
55.060604	74.788483
55.064114	31.486298
65.039146	546.127075
65.079247	12.787016
67.029457	1783.301392
67.038948	61.566605
67.054787	6602.713379
67.062233	171.499634
68.013725	409.745514
69.045174	394.102081
70.028915	199.694427
77.038605	787.103577
79.055672	255.219101
81.045135	416.298187
83.025726	115.914688
83.084274	39.441898
91.054123	701.287476
93.069901	1297.313721
94.039543	136.410431
95.023132	462.661774
95.061157	47.482182
95.085556	3843.312012
95.092522	100.02787
95.097168	17.524946
96.05574	2284.928955
96.061638	192.488358
97.040169	1042.139893
107.023247	68.856819
108.027061	29.796965
108.055695	2624.446045
108.071587	45.268677
109.040443	42.325134
110.071167	63.54501
117.408157	10.497805
124.050255	22222.640625
124.057877	173.226913
124.064102	218.297913
124.778534	10.550966
125.046555	168.107117
126.067795	73.74704
135.066971	51.157547
136.0504	15487.540039
136.065155	128.555023
136.154312	20.525614
137.216766	16.634508
138.065689	115.741974
149.046173	31.172047
150.030182	494.166138
150.041901	71.836357
150.06488	94.957527
154.060791	547.038757
163.061066	1727.879761
163.078415	15.866371
164.080627	115.689537
181.071823	15680.973633
181.089035	74.092796
181.107803	10.811758
182.064713	27.923567
182.540146	18.830763
183.419922	16.899286
190.132523	31.556646
193.071915	1554.010864
218.128738	255.73024
275.151093	244.606506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219625
PEPMASS=392.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219625
SCANS=8142
135.574936	12.297936
249.137695	15.847776
392.194458	34.092503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219626
PEPMASS=370.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219626
SCANS=8143
42.035187	212.662689
43.019043	25.972456
44.050304	50.577312
52.018963	37.657146
53.026264	75.835251
54.034718	173.658905
55.054829	212.42421
56.050812	450.259308
65.038933	48.423115
67.041977	121.260056
67.055428	343.042023
67.060036	42.60099
68.050011	660.373962
69.07132	69.607903
70.065239	168.47818
77.038773	72.239143
78.034019	299.960724
79.03064	129.395203
79.054962	54.379723
80.04998	307.31012
81.04554	60.360737
81.070198	158.365433
82.054512	72.965324
82.065285	2767.983887
82.071877	75.428703
82.077354	38.313389
83.060478	97.591164
83.072731	555.898315
83.086021	78.561584
84.081749	345.128052
84.087387	36.698208
91.054558	44.756054
93.043999	58.714672
93.059525	34.365826
93.07032	158.822708
94.05278	1160.447388
94.057907	86.699814
94.065033	175.928604
95.049484	79.247299
95.060356	3271.635254
95.073555	66.261826
95.084953	144.450241
96.068359	572.962341
96.073929	122.645966
96.080475	285.716217
98.096024	166.264526
106.052444	35.149059
106.064102	49.819519
107.060837	329.194336
108.05957	49.775352
108.068321	1175.485352
108.080978	73.291702
109.063644	825.681091
109.083572	50.322983
109.089653	66.092018
109.101524	56.46468
110.055969	24.69319
110.083397	217.227753
110.096313	217.564331
111.103027	475.661591
112.112175	1131.682739
117.163513	32.815159
119.05986	31.442638
120.054634	75.857483
120.068977	107.206764
121.028252	325.393829
121.040733	58.064865
121.076157	1416.12561
121.087158	128.978378
122.071213	5961.332031
122.083382	1983.21521
123.073418	99.824738
123.092361	37.153278
133.07547	286.980377
134.07103	1368.650757
134.087219	54.061649
135.069595	93.181206
135.092453	536.614746
136.076431	32.06797
136.086227	1574.130005
136.091156	27.37685
136.098175	97.483498
137.119537	27.038651
147.077225	43.55328
147.093735	166.021652
148.07991	24.706251
148.086899	1777.75415
148.099213	50.373386
148.103577	47.767036
148.111938	24.9146
149.082611	47.905628
149.100861	31.899618
149.108383	47.945488
150.102173	272.243622
150.115829	124.596848
159.090942	141.376053
160.089661	52.529552
162.102539	985.861877
162.11351	53.533798
163.123901	392.352692
165.138367	56.766357
174.100601	66.971443
176.118042	1870.551392
176.131348	28.384052
177.120026	39.199928
179.072174	48.367287
190.132797	327.038483
191.143127	40.043697
203.14299	29.351643
204.149323	22927.535156
204.16185	30.386076
204.168289	90.051788
205.14119	98.302094
205.161438	30.369225
206.159683	54.419666
230.117905	53.808598
276.16217	87.196754
324.168732	238.386963
324.175903	140.248917
342.180878	2971.421631
342.186188	47.577496
342.204346	42.530674
370.143585	54.236744
370.177094	36.589661
370.197357	46.459133
370.213074	16367.880859
370.235321	135.163803
370.61557	27.849354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219627
PEPMASS=316.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorprothixene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3
INCHIAUX=WSPOMRSOLSGNFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219627
SCANS=8144
24.666662	10.307401
42.036419	200.48822
58.066322	1093.001099
65.039543	46.714809
70.065506	2139.644043
72.081459	142.886719
84.08091	2058.957031
128.06279	229.199219
130.07753	61.953796
152.063629	70.162712
162.023361	121.56472
192.985992	123.442856
195.022873	16.202105
202.079254	209.889282
209.038483	63.748623
210.049606	918.511902
213.044083	65.536324
221.041641	1787.539429
221.05069	59.675541
231.002686	3850.868408
234.045914	33.37207
234.051788	230.057571
235.056885	1987.354126
236.064545	2345.574707
236.079681	100.305962
238.053482	1142.947876
245.019699	823.014709
256.00354	59.121937
256.011505	467.431396
269.016876	107.722305
271.034088	3618.217041
273.052795	275.50946
275.065216	30.029207
316.092438	997.770264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219628
PEPMASS=329.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tioxamast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
INCHI=InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
INCHIAUX=ROVWYOFNUFLLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219628
SCANS=8145
60.623238	11.0
69.721222	11.0
75.725578	11.0
98.042656	11.0
103.08223	11.0
104.041214	11.0
107.23085	11.0
134.161316	11.0
151.574417	11.0
175.266708	11.0
216.146423	114.0
220.287766	11.0
222.868805	11.0
244.657364	11.0
244.844101	11.0
258.193939	11.0
301.361115	11.0
311.633453	11.0
323.613098	11.0
347.875153	11.0
378.653076	11.0
384.174255	11.0
402.690247	11.0
417.292999	11.0
419.554749	11.0
448.595123	20.0
460.825806	11.0
519.738403	11.0
604.411743	11.0
610.170898	11.0
617.236633	11.0
662.537109	11.0
787.267822	11.0
804.726318	11.0
831.698792	11.0
856.208862	20.0
925.078979	11.0
962.441467	11.0
1016.524231	11.0
1019.510925	11.0
1052.388184	11.0
1073.813843	20.0
1123.769043	11.0
1216.392578	11.0
1251.280029	11.0
1274.498413	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219629
PEPMASS=307.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tioxamast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
INCHI=InChI=1S/C14H14N2O4S/c1-3-20-13(18)12(17)16-14-15-11(8-21-14)9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,17)
INCHIAUX=ROVWYOFNUFLLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219629
SCANS=8146
66.96051	27.564117
69.008919	1306.758301
77.038956	68.04892
78.047119	185.608566
85.96946	999.82312
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89.037125	92.457985
90.046005	220.397003
103.042587	222.885986
105.069557	24.45001
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119.048355	64.756096
120.000336	34.609409
121.010773	425.206116
121.064606	2823.204346
121.072662	61.068424
121.164413	25.61801
121.232246	38.084713
122.017838	759.622986
122.026108	63.111946
129.046951	86.930565
131.048386	125.082062
132.04451	308.147125
132.057373	194.590881
133.010895	269.481628
134.018478	658.540222
135.011795	133.560242
137.042389	58.760918
146.006744	62.288528
146.059601	332.781891
147.014603	117.983124
147.072067	41.930569
147.997269	51.169506
149.004684	292.265778
150.013275	5021.387695
150.027771	72.940598
152.009567	66.332161
157.039246	81.688637
159.029892	193.395706
161.017395	174.933792
161.069427	64.310944
163.008438	66.404655
163.020477	303.705658
164.001846	107.877731
164.042587	74.984795
165.037048	1228.637695
173.033951	15.86479
174.024872	20.740368
174.054504	40.129387
175.008118	172.144608
178.031387	157.984833
185.033951	20.049606
189.012756	139.579208
190.019547	1425.840088
190.029205	32.847134
190.041016	20.974373
190.997589	44.937477
191.004089	121.524551
191.008194	17.569933
206.02713	294.608337
218.014267	3456.763428
218.024338	12.583924
233.023773	70.955521
233.038086	20912.703125
233.056366	74.919281
233.073044	13.254489
233.91806	57.808434
234.032822	35.101158
234.429993	19.463531
234.616592	12.497155
234.864258	26.438826
235.015305	16.696718
235.033707	409.044739
235.065186	65.048943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219630
PEPMASS=266.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyroxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO
INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219630
SCANS=8147
39.022118	197.126419
41.03886	289.165222
51.022953	340.955811
55.01836	251.29863
55.05442	1147.916016
55.060112	46.296917
56.050102	85.547379
60.008305	54.960449
67.054565	170.128464
68.049438	4137.45166
68.056396	111.975533
69.069923	332.728577
77.038475	163.40097
78.03392	5092.182129
78.04306	133.31636
79.05352	130.75473
83.087029	173.312698
85.10183	66.429611
91.055229	207.601089
93.045448	258.75
93.070541	167.926193
94.053352	726.413269
95.06041	27903.259766
95.070801	273.939117
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96.023071	17.921017
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96.056908	48.419666
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103.05397	117.527832
107.06041	92.769852
121.039726	1835.831909
122.046959	51.145107
135.052368	212.494125
139.076401	86.192551
148.064911	76.071091
149.070007	264.022156
161.108826	51.434895
163.087997	123.615883
163.123856	112.989311
187.124435	76.826584
205.134064	718.430542
233.128738	2618.093018
248.135712	42.508804
248.14296	507.371277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219631
PEPMASS=466.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JDTic [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1
INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)
INCHIAUX=ZLVXBBHTMQJRSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219631
SCANS=8148
38.01535	85.831917
39.02335	65.608574
41.039433	430.825256
44.049782	476.408691
46.028774	434.012054
58.029217	425.592834
69.070107	3995.223633
70.064339	258.246704
72.044014	690.154419
84.081055	60.708794
86.096489	885.973083
87.080345	93.34745
87.626411	16.667986
96.081917	180.787674
103.054596	640.40271
105.068398	69.133881
107.048752	447.303528
112.112961	232.268997
114.091408	16163.171875
114.104973	183.787598
119.049889	91.176727
120.08075	1315.441772
121.067329	146.481262
130.06604	121.622223
131.049133	431.229462
133.053192	420.012512
133.06636	191.652985
146.060074	3233.992432
148.002457	24.969828
148.075562	34035.097656
148.090363	52.704632
176.106705	85.24189
206.154144	2140.469727
218.154297	1678.640137
233.160553	53.334187
261.159851	1045.974365
274.208527	232.510086
274.216583	794.606079
291.24295	1511.357544
301.227661	288.234528
466.30661	14147.787109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219632
PEPMASS=378.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120165-51-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
INCHI=InChI=1S/C17H19N3O3S2/c1-9-10(2)15(21)11(3)16-14(9)20-17(24-16)19-8-12-4-6-13(7-5-12)25(18,22)23/h4-7,21H,8H2,1-3H3,(H,19,20)(H2,18,22,23)
INCHIAUX=IKIAJUVGDUYASS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219632
SCANS=8149
63.984974	232.594574
77.038666	107.98349
79.053947	250.363586
89.039169	49.270172
91.054916	82.331177
105.06871	53.588421
106.006546	10.306877
106.065155	4271.338379
106.072578	104.602119
107.049011	1635.3125
120.082359	18.219837
121.088531	824.460571
130.06337	40.18792
134.05983	95.391373
137.041016	39.100441
138.036362	45.548416
138.050476	18.102121
148.076035	62.719929
149.082733	907.254333
149.088272	27.510477
151.021057	59.270382
153.063675	104.074402
163.046326	40.224758
165.04837	335.428436
170.027298	269.919617
175.086899	80.402847
176.092957	85.444115
179.063309	183.502136
180.047394	69.963448
190.05661	32.569111
191.063202	143.948166
193.04274	2337.077393
193.056671	88.618111
193.063507	23.052601
194.042313	77.670906
207.051331	59.102852
207.059708	421.403259
208.066391	17093.757812
208.07724	62.756603
208.084641	137.022919
209.640045	17.78211
210.061722	402.249176
210.068512	55.089813
282.084747	44.11842
297.10675	277.27301
378.09436	3589.230469
378.117981	22.040306
379.1026	180.828323
380.089294	158.833725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219633
PEPMASS=309.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-Dithiodinicotinic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1
INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219633
SCANS=8150
58.95948	180.452866
67.040573	59.46067
74.930344	133.75705
94.028595	480.825226
99.011703	38.315578
110.005547	138.08197
111.031097	2571.595459
123.029922	76.889534
127.009125	85.596245
136.973938	273.716858
155.003067	2876.317139
155.019318	34.447136
275.011963	247.020035
309.001099	855.510071
310.992859	62.427246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219634
PEPMASS=421.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levocabastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
INCHI=InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)
INCHIAUX=ZCGOMHNNNFPNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219634
SCANS=8151
27.746298	20.189365
39.023907	140.037842
41.038937	192.86763
42.034161	694.82782
43.054676	176.520142
44.04977	61.98016
53.038696	68.324806
53.188293	35.545017
55.054565	744.185303
56.049801	823.650513
67.054062	203.855835
69.069855	134.726425
70.06543	34467.199219
70.074913	435.623444
70.13372	25.444151
70.307808	45.538654
70.43486	22.067089
70.903831	17.862501
71.009842	21.486176
71.063004	134.380096
77.0383	232.761871
79.054008	1499.947876
80.050072	138.308182
81.07061	86.297935
82.065453	129.335358
83.029198	142.463638
83.072762	116.018814
84.081268	94.272415
91.053825	1116.130493
96.044617	47.588783
96.080917	204.078445
97.046165	36.063354
98.096458	64.936241
103.054382	160.022018
105.033745	535.834656
105.070091	1201.227173
106.065125	552.884644
109.044846	10599.216797
109.053238	162.448303
109.058754	63.202549
110.064697	33.489029
115.054161	221.01062
116.066238	42.591557
117.057152	110.604248
117.07016	1552.927246
118.064568	60.337906
121.043579	106.891769
123.061409	67.377724
124.052658	62.092194
124.063881	23.095499
127.053589	47.303806
128.060318	37.51297
129.070435	296.341309
130.065247	87.262688
131.084778	308.719849
132.085663	45.085377
132.092133	59.943356
133.044662	1770.861694
133.064056	47.327438
134.040283	2759.532471
134.0495	170.215912
135.060074	309.508514
135.06955	43.06728
140.051331	181.049438
143.082687	26.773142
143.090256	39.582405
144.080978	56.316143
145.066742	35.917324
145.091293	68.791145
145.101105	1682.60376
146.053116	138.211487
147.060577	926.481262
148.054901	204.023117
149.077637	46.267021
155.085159	65.790863
157.101028	59.489365
158.038269	58.843098
159.057678	112.710823
159.063065	58.95052
160.055817	889.989929
160.068207	127.572174
160.112701	47.129539
161.076706	359.309662
165.070801	163.446991
167.072876	56.646801
172.113297	269.863983
173.095795	62.262844
174.075027	49.412045
174.089676	103.325119
174.096054	47.248528
174.127792	11445.745117
174.144928	53.032303
175.072891	19.545881
175.090988	582.02948
175.097809	73.315201
175.147476	28.573881
182.096893	53.842358
184.11264	40.8088
185.074356	105.088913
202.102417	328.523773
202.122299	660.6604
204.118439	54.814301
218.116165	131.813553
220.132965	5231.283203
220.149261	74.322395
221.15416	31.949671
231.126022	89.941765
231.131836	102.826912
271.158203	79.532356
299.19223	27.049496
375.224609	480.755768
394.211029	106.811707
394.21759	53.222191
403.212952	55.905304
421.202698	53.852428
421.229156	31457.169922
421.250763	169.586243
421.837646	19.84211
422.256683	73.122177
422.268951	62.360115
422.371216	20.405653
423.395111	18.515627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219635
PEPMASS=335.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorsulfaquinoxaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1
INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219635
SCANS=8152
65.038681	3412.42334
66.033905	83.098648
80.049049	560.715088
92.049461	10061.25293
92.05777	302.715973
94.065819	209.352646
108.044579	5431.629883
108.055374	61.206402
108.761688	20.500551
117.04493	154.619873
123.994843	70.992477
131.062256	145.10054
144.055984	151.077454
151.006729	81.203613
152.013901	1032.835693
156.011261	2172.678223
178.016144	238.046249
179.025375	466.904419
180.03244	919.879883
181.0215	111.023399
241.97847	322.801483
269.056274	45.949097
271.073456	54.979042
335.035095	122.1269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219636
PEPMASS=292.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162386 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219636
SCANS=8153
41.038708	81.394447
57.070229	855.420776
63.025917	56.858097
65.038673	2515.837891
65.046951	61.482895
67.053825	50.966938
74.096458	132.769119
77.038307	327.542511
89.039642	71.716843
90.945221	35.457962
90.994713	19.732775
91.013855	36.143871
91.033127	51.609997
91.036865	23.63995
91.041924	80.457451
91.054176	59471.554688
91.065132	808.84967
91.329407	72.681488
91.335388	53.852509
91.533066	10.41771
91.578911	11.42907
91.593674	11.717629
91.630959	20.411774
91.665344	21.724806
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91.94725	12.070733
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92.024452	12.105058
92.428291	15.479189
92.611031	11.299275
102.045784	86.347664
103.054169	2229.261963
103.067787	49.284115
115.054138	9060.524414
115.066277	122.206612
115.073196	34.584549
116.033905	18.134743
117.069832	3461.47998
127.050758	23.28459
128.06134	56.544315
141.045532	20.072702
141.069687	10792.501953
141.078766	59.348946
141.085342	77.286789
141.630524	14.615064
152.061874	40.36269
165.068054	237.831055
166.071442	14.754787
169.079987	33.501255
178.077621	1776.373291
178.091782	51.912823
189.068878	196.246033
190.069489	47.937481
190.076843	256.053497
191.085083	2896.995605
191.104126	43.662201
202.076721	340.089844
203.085846	1465.860474
204.084747	57.788284
204.092773	6740.225586
204.106964	191.379562
204.126297	22.814972
205.114868	18.658756
215.086197	30.107204
217.101135	476.424194
218.108871	229.322815
219.116486	10431.037109
219.128632	82.71376
219.134003	27.414366
219.147415	31.702774
220.133804	39.275761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219637
PEPMASS=459.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avitriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1
INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219637
SCANS=8154
44.04977	90.41391
56.050095	293.718811
58.065586	139.312256
67.041603	85.426865
70.065277	657.275574
82.065048	1239.496338
84.081047	450.178223
96.031387	126.42379
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109.039818	78.312729
110.083458	81.547867
111.042107	73.384346
120.056076	204.569031
122.034355	80.184753
124.052101	248.404907
126.065788	873.289307
132.053329	49.996376
132.082718	169.286942
134.068787	57.286705
135.044098	129.615158
137.057831	1755.235352
143.044083	77.487495
143.073318	414.992859
144.080338	2966.164795
144.087555	224.991028
148.04866	87.218216
148.055115	59.025364
150.065887	1274.431152
151.993454	26.640551
152.081757	9700.353516
157.087936	309.585236
161.057724	138.438828
163.072922	306.905914
166.097534	143.725525
170.095932	526.259705
172.111481	687.404846
177.075195	95.945351
177.082474	130.238068
178.096359	1696.350586
181.107483	363.328247
182.096161	76.385918
191.092636	100.575317
192.100632	1451.674438
193.100403	136.135971
195.123581	257.010529
207.124252	6652.610352
208.12001	306.648193
213.137131	142.322662
221.140076	234.006866
233.138397	324.210083
239.156067	162.718124
364.213165	3104.698975
365.375	20.785606
459.216797	859.969727
460.709015	35.796547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219638
PEPMASS=279.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfamethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ASWVTGNCAZCNNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219638
SCANS=8155
39.02433	190.279282
42.034435	140.987595
51.022789	118.125984
54.034031	415.0159
65.03862	13425.709961
65.045227	294.23526
66.033745	576.901306
67.0289	492.721741
77.038521	449.763824
80.04969	3547.278809
81.044624	818.18158
82.064751	1350.721924
83.058784	232.645844
92.049339	20023.185547
92.057259	123.620537
94.064232	211.163681
94.515633	40.924107
95.05983	1525.799072
105.049034	219.746017
107.059929	2249.862549
107.084457	79.670631
108.04438	15632.316406
108.055695	346.692688
109.040833	164.125488
109.074821	108.721725
109.085785	15.126487
120.054657	87.0
122.071976	796.878906
124.086693	14258.526367
124.09922	109.544144
125.070099	168.937012
154.062622	78.708832
154.076874	89.430557
156.011154	3687.109863
186.033188	4304.692383
188.030701	87.620041
196.085144	110.101189
198.088699	113.316467
201.045639	1196.224854
204.042999	329.116089
213.112778	1357.887817
279.091217	1192.348267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219639
PEPMASS=424.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL31094 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
INCHI=InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)
INCHIAUX=RYAFHDHSVVCELZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219639
SCANS=8156
38.015461	86.265755
39.023243	582.954407
39.026821	51.116394
41.039261	669.502014
41.045097	50.211811
42.034065	594.138489
43.019264	318.765015
54.033768	48.257423
55.01738	80.160454
55.054813	415.554962
56.050251	108.147964
63.007256	24.520786
67.042137	73.492676
67.054405	224.164993
68.049843	477.503693
70.028419	425.453217
71.014816	35.145695
72.044586	56.658279
77.038574	90.108101
79.054451	328.042023
80.049675	160.379929
81.070007	390.965607
82.0653	718.087341
83.049545	139.597519
84.044609	131.773514
84.080818	263.925598
91.054047	88.56192
93.057983	202.455246
95.049652	83.700798
96.044975	155.484253
96.081924	119.86573
97.028648	94.070755
98.096458	90.108345
106.064919	201.893921
107.049614	70.148094
108.08123	293.677246
109.051682	37.750221
109.066475	71.870705
110.059692	239.023651
112.039024	700.417297
113.021446	24.449038
124.074394	243.766968
126.090942	187.965958
138.018951	245.483994
142.065216	21.97312
152.07019	187.341446
156.075607	14.425283
156.081268	28.566889
166.064636	139.45842
170.056625	29.230366
170.080933	200.484909
181.075348	100.32019
182.061661	53.23901
182.083298	1614.776489
182.096771	14.053356
183.082275	25.083643
183.106339	52.083103
184.086716	51.762585
193.074951	42.790367
194.077957	18.566919
194.085068	234.281204
194.100388	11.423109
196.061157	97.50914
206.082764	53.599476
210.078598	5091.688477
210.090851	21.845572
211.075348	44.443188
211.086334	16970.146484
211.102402	71.209755
211.224396	20.507004
211.315536	49.74464
211.472382	22.928734
212.219193	21.737682
214.071732	55.235085
222.078156	22.15871
223.088196	279.36438
233.108231	19.693855
235.088242	39.977562
249.10051	33.777073
249.105148	28.604149
250.105804	36.307617
251.081619	35.304729
251.116608	146.799469
277.09848	576.412231
279.116425	41.818459
287.079346	26.911608
305.092712	49.740459
323.102203	460.071198
323.114014	37.858643
324.102356	11.912392
366.108765	283.450439
424.149811	136.535004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219640
PEPMASS=337.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro 23-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1
INCHI=InChI=1S/C18H13ClN4O/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-10-22-17(18(20)24)15(23)9-21-16/h1-8,10H,9H2,(H2,20,24)
INCHIAUX=BKRBQMJIWKNKJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219640
SCANS=8157
51.023048	32.743427
52.019119	139.190048
53.002369	66.998009
77.038719	1038.022827
91.053818	52.443573
101.038635	459.062744
103.054497	34.599407
104.049423	573.671753
111.001266	140.972076
117.056473	177.194733
120.043228	54.852444
125.016426	105.278435
126.0345	52.9319
127.043427	69.96138
128.049683	3557.303467
130.029282	82.490135
137.013474	91.223579
138.01152	131.595459
139.007034	118.872322
153.044373	296.855408
154.053558	82.884315
155.060547	2037.951416
155.067505	97.663857
156.046158	466.968262
162.009781	179.192596
162.993027	79.75515
164.063049	69.148262
180.054199	89.460304
182.045258	32.323895
182.048157	20.130705
183.055511	584.320068
189.020065	442.348328
190.005508	581.460022
191.999756	42.362431
203.071426	388.714874
208.049988	170.656784
217.017105	200.210297
218.081329	60.251274
224.024048	20.296522
226.041611	70.643745
229.076904	180.17128
238.041656	104.153229
239.037277	78.605011
241.054382	159.076019
252.046234	60.276535
256.086182	95.414948
257.07077	238.637451
257.090057	49.17709
257.097015	119.697998
258.079224	532.715515
265.05191	750.54071
276.045563	74.862404
284.081055	163.99057
285.089508	3056.483643
292.037781	51.389824
292.065094	1059.958496
293.03949	102.376541
293.048279	652.206299
295.043549	81.958496
319.050171	84.37468
320.034729	52.637005
320.044952	74.610107
320.058472	27916.347656
320.080017	188.972717
320.586578	11.251937
320.742126	23.763947
321.286652	11.448435
321.444855	22.482035
321.500244	10.520814
322.069824	154.986237
322.476807	16.549244
323.032135	11.952077
338.068817	1458.354614
339.067261	88.816643
340.066833	331.388977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219641
PEPMASS=367.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIDOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)
INCHIAUX=GLLPUTYLZIKEGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219641
SCANS=8158
39.027557	60.13982
50.015068	814.753784
50.985916	54.007549
51.023232	4224.466797
51.030262	143.760254
52.030884	1607.409546
52.06179	12.543593
55.054558	781.00769
59.049175	209.840027
66.035042	78.871338
68.049156	158.401703
78.033913	20737.583984
78.040359	111.536171
78.045258	55.044216
78.659599	19.866636
79.017075	60.406769
79.030602	42.618698
79.03318	121.801674
79.041634	48010.367188
79.052055	583.977905
79.096115	16.293932
79.107559	36.21117
79.304649	22.576586
79.484718	23.960268
79.643486	14.879441
79.677528	20.354446
79.689743	26.908587
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79.778679	56.916836
79.821594	11.204947
79.834221	10.218428
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79.89212	32.733276
80.038872	342.844757
83.05043	150.935699
93.04454	407.812073
96.043884	187.701218
97.047195	14.074348
101.059624	355.874084
103.030586	59.269062
105.04425	1031.286499
105.051537	63.053089
121.039711	347.458038
143.072266	62.292828
145.025635	2227.666748
145.037521	50.749802
152.029434	99.247726
172.037735	285.707794
172.047333	33.058598
179.061218	65.353493
181.074631	92.170807
184.05925	71.256294
202.047424	177.785248
204.060852	67.362694
212.065979	44.98624
220.055664	37.770248
222.051529	226.705215
224.067886	109.55761
227.061783	112.187637
229.056656	225.338013
235.05928	51.740051
239.077469	106.701736
240.066422	82.804932
247.066711	464.747742
249.063339	21676.990234
249.074875	74.873909
249.082367	100.681412
249.093048	15.298423
250.04657	135.831284
250.262054	40.0956
250.805588	13.530724
265.059082	363.863403
267.074188	3278.537598
268.083099	20.151482
367.126068	1085.296143
368.124939	25.709179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219642
PEPMASS=310.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219642
SCANS=8159
20.984671	43.789524
83.02906	593.48999
97.041962	42.162102
101.038994	45.421024
105.07058	15.468083
109.044662	18683.494141
109.056442	212.620071
109.529793	11.980747
109.572868	23.986885
109.674812	15.000133
121.04583	113.40995
124.05513	151.04512
129.044647	83.142372
136.055954	26.62739
146.040298	373.733154
149.038864	32.730232
164.051575	43.946957
177.035095	177.697723
196.076294	40.053833
225.071411	39.400448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219643
PEPMASS=519.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219643
SCANS=8160
44.013943	168.997772
55.054382	413.769836
67.054108	175.014954
73.044678	193.843033
77.019958	264.908051
79.055069	318.170197
84.080803	191.988846
91.054672	92.812431
93.06974	230.100174
95.08548	75.551659
103.036713	49.778885
103.054001	86.161621
105.071259	304.349884
111.06102	81.965424
113.075951	175.60289
117.051872	236.8116
117.071564	23.155504
119.084915	79.551193
121.064911	132.359955
123.060936	67.718681
129.050491	78.2939
137.020355	705.942566
137.057816	352.775696
137.075211	75.556763
141.050262	82.288841
147.036942	50.549152
149.05542	139.237152
150.034592	651.272705
151.052765	82.30616
157.082733	58.005928
161.059952	106.608406
163.07373	368.050507
165.070068	134.422012
167.084427	53.306499
177.089493	884.113281
178.064728	57.402218
179.104874	221.097809
185.077011	173.513016
187.090454	239.323624
205.083344	782.855835
222.112427	108.618904
225.059402	35.100372
225.069916	26.854713
225.082016	13983.345703
225.107544	69.298996
226.066513	133.375839
227.323639	14.62485
227.647797	19.270611
227.661041	10.188362
233.079315	459.668488
250.106201	265.464966
252.092453	1377.786011
253.061127	48.751038
253.076996	33915.621094
253.547089	24.133764
254.044998	16.227142
254.262207	33.80302
254.337769	32.600849
270.101959	621.188538
270.106903	34.711773
485.141052	44.181271
502.157745	113.110703
502.172302	395.487061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219644
PEPMASS=541.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219644
SCANS=8161
248.046204	116.413261
249.080078	45.900093
272.085449	54.158524
275.061646	202.905319
289.115356	29.359913
292.086395	82.952171
316.121399	61.639725
497.167633	26.836918
498.178131	173.617126
523.172241	274.193817
523.194885	12.560235
524.155273	67.66143
524.178894	23.997499
541.185181	1601.413208
542.217712	47.632828
542.260681	17.862152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219645
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3
INCHIAUX=NKANXQFJJICGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219645
SCANS=8162
42.034298	7834.352539
44.049801	21272.498047
44.056435	160.097977
44.670174	37.686237
45.063675	23.045301
45.75256	44.860741
57.05772	8737.797852
70.06546	22657.820312
72.080818	161064.0
72.885971	73.964752
91.05407	6926.227539
105.069939	2239.254639
107.048294	559.659302
115.053261	775.52594
121.065567	165.615738
127.054893	417.313934
128.061371	1922.996948
129.069595	6476.383789
152.061539	164.734894
155.083862	89.731537
197.098022	60.268463
209.096115	678.610474
221.094543	604.582092
243.119827	123.774925
249.125717	173.251709
257.128265	103.045303
283.146545	247.437881
298.134735	224.431183
300.150269	433.050262
372.232483	3465.534912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219646
PEPMASS=266.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyroxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO
INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219646
SCANS=8163
37.007496	56.917976
38.002224	80.95256
39.022869	114.141891
41.038498	361.585358
50.015785	126.560707
51.023273	279.673981
55.018219	210.216263
55.054096	1535.80957
55.060307	69.941086
60.008984	44.377869
65.038559	100.142303
66.034462	84.095642
67.041382	106.116173
67.054779	245.057312
68.049347	5108.529297
68.059563	15.335015
69.069748	214.629501
77.038635	264.28183
78.033669	6669.326172
78.042496	86.36261
78.126793	12.350542
79.030113	98.366142
79.056496	84.578636
81.070457	68.898323
83.085388	433.92569
91.055435	174.892761
93.045219	390.295471
93.070572	236.068771
94.933815	62.424004
95.021149	60.542
95.045776	51.994221
95.060081	36476.707031
95.071068	211.896057
95.086288	34.542179
95.161423	40.557537
95.342842	14.108777
95.709221	17.500076
95.812553	23.160042
95.841393	11.521405
95.992233	21.8776
96.044189	1121.682617
96.05658	189.336533
98.095963	51.614552
102.089935	76.375595
103.053658	166.968323
107.060829	96.636528
111.081291	138.597061
121.039444	2418.055908
121.064537	145.186157
121.075813	114.415321
126.090462	85.760216
131.060532	61.69001
135.053238	95.366844
135.058563	75.341019
137.069885	175.309586
139.074432	153.092834
144.102417	69.494522
145.073807	58.700756
149.070206	723.369324
149.104507	81.246315
163.086746	259.699127
163.123642	97.208954
187.120361	96.541451
192.121979	57.844284
205.133408	1010.476929
215.118423	36.146904
233.128235	3185.374512
234.12413	183.504089
248.138947	444.984436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219647
PEPMASS=466.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JDTic [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1
INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)
INCHIAUX=ZLVXBBHTMQJRSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219647
SCANS=8164
39.023331	75.748238
41.039055	264.648438
42.033833	134.677078
44.048912	194.524002
46.028774	879.878296
55.054371	99.37735
58.028812	440.247162
58.064938	145.524017
69.069679	3384.998047
69.07505	87.644905
70.065094	132.095108
71.086128	115.633499
72.044266	673.402283
84.081238	137.479401
86.09655	759.27771
93.069977	99.656281
96.079643	160.596649
103.053932	297.218079
107.049706	265.694611
112.111076	84.86821
114.091034	17228.695312
114.103516	103.92511
115.08725	148.728561
115.100563	114.491074
120.081352	1200.263062
121.064705	227.738632
130.063583	94.522766
131.048737	599.082214
131.056503	44.651611
131.0728	87.658722
133.052185	232.645447
140.14183	35.845596
146.05983	2509.395508
148.075562	32760.396484
148.090515	107.333641
149.31543	27.113096
149.321976	22.571217
161.095169	60.755051
206.155655	981.698486
206.165848	53.688961
207.175949	33.040722
218.154572	1763.844482
261.158691	1291.654541
274.216614	726.040039
291.241821	1514.975342
301.227509	515.317261
466.306732	15859.52832
466.328064	102.62191
466.55481	28.020237
467.336243	55.932171
468.693481	20.10882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219648
PEPMASS=378.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120165-51-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
INCHI=InChI=1S/C17H19N3O3S2/c1-9-10(2)15(21)11(3)16-14(9)20-17(24-16)19-8-12-4-6-13(7-5-12)25(18,22)23/h4-7,21H,8H2,1-3H3,(H,19,20)(H2,18,22,23)
INCHIAUX=IKIAJUVGDUYASS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219648
SCANS=8165
63.9855	336.647247
106.065025	5574.339844
107.049156	1625.418701
107.062553	83.159706
121.088654	724.220398
138.036652	80.355011
149.083847	902.24115
149.093292	51.563534
166.045258	59.240372
170.029785	131.677032
191.064056	207.701096
193.041626	2467.381592
207.050644	50.79554
207.059341	707.5495
208.066406	15960.37793
210.009109	11.870363
210.062119	379.923462
282.081299	73.116653
297.108429	209.003632
298.117828	152.606384
378.093109	2984.176758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219649
PEPMASS=309.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-Dithiodinicotinic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1
INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219649
SCANS=8166
45.190819	10.594683
67.041428	168.979965
94.02887	840.653625
111.012924	152.333481
111.031464	3302.69873
111.046616	87.870354
123.034264	128.096512
127.00782	509.650635
136.970779	62.757465
152.94371	78.21595
155.003998	3011.685059
308.999176	797.165649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219650
PEPMASS=421.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levocabastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
INCHI=InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)
INCHIAUX=ZCGOMHNNNFPNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219650
SCANS=8167
39.486179	63.386536
42.033993	695.264099
42.04026	59.883106
44.050453	87.362152
54.033165	62.209988
55.041134	127.097412
55.054501	1060.376099
56.049232	473.42923
56.513283	23.274231
67.054443	505.405243
69.071129	108.788048
70.012589	89.566132
70.032326	91.536156
70.053596	148.673294
70.06488	33845.246094
70.071091	53.863487
70.074898	185.56575
70.31205	11.957654
70.398476	10.646296
70.885498	23.367214
71.062202	113.333229
77.038177	519.613403
79.054131	1736.688599
81.069244	42.137169
82.06514	157.255234
83.02977	82.954628
83.073196	192.607361
91.054085	980.207458
95.048073	79.379555
96.080681	265.518219
97.043983	90.532845
103.053276	232.87735
105.032967	633.93811
105.069008	1050.861328
106.064644	757.780884
109.04467	12550.878906
109.051193	73.464287
109.056702	76.213562
115.053757	291.753052
117.069733	1120.192871
124.055542	111.25499
129.071518	299.567719
130.076324	317.136475
131.088211	96.93972
132.080093	573.533691
133.044632	1741.784546
134.039719	2446.165527
134.048416	220.810974
134.054337	32.013615
135.059799	399.621552
143.085922	165.210403
144.090881	41.293118
145.086105	123.152893
145.101135	1304.494385
146.051544	99.18187
147.060699	988.890503
148.054214	111.670967
149.0755	105.285034
159.062622	52.779839
159.118271	64.409088
160.055969	1335.862915
160.068527	84.248367
161.07515	260.254425
165.071335	267.068848
172.112228	264.785614
174.069748	60.568787
174.100098	50.079025
174.127258	11086.104492
174.138489	241.75209
174.147354	13.249699
175.090683	770.510315
176.143143	334.45282
184.111008	107.241089
185.077225	29.481993
202.102829	219.127197
202.123352	450.540588
220.132858	5380.855469
220.155396	50.562065
221.764145	14.976315
231.128311	78.012871
271.155548	27.048445
271.161865	152.994003
299.197174	39.623665
375.223328	605.240906
394.216064	38.530567
421.202271	111.232742
421.229034	32776.3125
421.253357	166.901276
421.412994	19.597437
421.779724	19.751188
422.253937	88.168678
422.272949	11.811117
423.249115	108.437485
423.44339	19.260193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219651
PEPMASS=335.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorsulfaquinoxaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1
INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219651
SCANS=8168
65.038361	4165.425781
77.0383	73.369766
79.021225	10.459661
80.049774	1036.317993
92.049225	10962.246094
92.063156	82.57254
94.064331	241.739365
108.044197	7451.685059
123.995712	91.867554
152.013092	941.31604
154.009293	105.387779
156.01123	2126.967041
163.004547	120.172562
178.016159	207.752747
178.023682	31.085825
179.02478	700.887512
241.977753	564.175598
243.977539	150.374924
271.075745	190.000153
337.038879	47.447906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219652
PEPMASS=292.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162386 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219652
SCANS=8169
24.309273	49.593121
39.023743	95.53846
41.038315	70.490517
57.070068	365.054169
57.356419	30.313854
63.022701	136.387787
65.038513	2156.633789
65.045883	29.760328
74.095802	163.721268
77.037933	160.057693
80.352913	12.660485
89.038498	64.753639
90.886284	22.49674
91.043343	65.261108
91.053879	42052.242188
91.065208	395.571198
91.108559	19.58811
91.212616	33.364944
91.331154	16.054821
91.337158	12.506993
91.440323	21.708916
91.557953	11.221246
91.611465	14.223468
91.669823	11.281544
91.716446	13.320024
91.740807	11.878691
91.813454	18.011843
91.975433	12.119762
91.990524	15.566962
92.191307	12.04822
92.418991	10.27698
102.045105	96.461761
103.054253	1847.383423
103.06321	43.271729
115.05381	6305.22998
115.062248	92.424088
116.063416	75.070763
117.069458	2434.980713
117.079071	40.032993
128.060471	84.437851
140.059021	35.806419
141.069717	7749.738281
141.080032	166.674591
141.084656	45.463291
153.07106	53.165337
165.069427	164.627899
166.073761	45.537968
178.077972	1461.608521
189.068924	181.754623
190.075424	108.405357
191.08493	2443.455078
202.076813	330.759186
203.08493	1198.611938
204.09314	4580.964355
204.110931	43.493275
204.12825	27.938683
204.257721	15.998446
205.013657	13.820065
217.101166	332.61557
219.116745	7480.78418
219.1306	34.354034
219.136566	20.400307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219653
PEPMASS=367.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIDOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)
INCHIAUX=GLLPUTYLZIKEGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219653
SCANS=8170
41.038422	59.988369
43.024696	42.52142
45.033657	95.042336
46.417847	38.938324
50.015518	512.292114
51.022682	3548.542969
51.028656	48.784527
52.017796	72.097389
52.030491	1186.727295
55.054371	579.871094
59.049763	177.378357
77.990005	75.144608
77.998428	10.50945
78.033653	17165.957031
78.042679	75.566444
78.043793	43.424023
78.876015	32.89492
78.96077	55.731354
79.014191	49.105949
79.031174	321.275269
79.041397	40056.785156
79.052246	253.062454
79.300018	30.824425
79.306297	24.213705
80.029221	37.70752
80.061981	34.165623
80.291161	31.556561
83.048584	177.220734
93.044373	340.004791
94.028336	85.683357
95.031723	82.461967
96.044441	66.629417
101.061028	144.956512
105.044525	724.844849
121.039368	549.739746
145.025986	2114.102051
145.034515	91.940475
152.030533	226.760941
153.057175	48.550537
167.072876	98.978424
172.03923	21.269745
172.053879	32.194489
173.031693	72.64521
179.061829	173.745789
181.077164	60.554974
202.045517	64.826538
222.050064	208.885788
224.069351	114.236633
227.060547	82.833282
229.056931	179.554993
234.056168	49.31226
240.063278	74.371796
247.062408	53.529667
247.071091	280.833221
249.050262	132.727371
249.06311	21513.208984
249.081024	57.601437
249.967392	24.808172
250.092453	39.140472
250.461136	16.280499
265.058289	297.430939
267.074158	2724.626465
367.126251	620.296692
368.12265	31.664398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219654
PEPMASS=310.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219654
SCANS=8171
43.018303	98.539719
83.028877	972.088928
89.038826	200.640015
97.04467	81.570282
109.025932	94.738739
109.044647	30251.027344
109.057106	199.394974
121.044426	167.883179
136.056168	50.710045
146.040146	528.223511
149.037521	42.747826
153.069748	31.972921
177.033203	174.003952
196.077194	85.294281
224.071472	386.800323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219655
PEPMASS=459.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avitriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1
INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219655
SCANS=8172
56.049831	461.837952
58.064938	100.535027
68.048782	256.43689
69.043648	130.646744
70.065048	536.391846
80.04866	304.467957
82.064819	2134.697021
84.080124	465.634918
84.090599	110.256218
96.03035	189.911606
96.055748	88.900711
96.93129	23.805052
97.076897	364.054688
108.080841	251.0439
109.037323	227.326248
109.064407	259.9216
122.035629	139.380096
126.066223	1246.930664
130.065231	68.507774
132.079956	597.240234
135.041901	207.450485
137.058212	2413.589111
143.073181	640.737488
143.080887	164.181808
144.080414	3814.34668
144.09407	78.688805
150.065704	1644.367065
152.081772	14078.910156
152.092667	180.543289
153.079254	265.530945
153.273163	27.010481
157.090057	232.671539
162.065659	235.042511
163.07338	376.403503
166.084747	144.724991
166.097565	87.419762
170.097015	1082.622681
172.112411	1047.347778
176.0811	262.238831
178.097488	3019.633301
181.10672	309.818451
182.097549	138.394272
184.112305	206.848923
186.128204	143.257278
192.100388	1594.504761
195.124771	224.404846
196.110901	296.978912
205.109238	74.308899
207.123871	12557.075195
210.128784	285.647797
212.129944	246.909744
213.139114	717.835876
219.125488	118.043434
221.141068	443.441956
227.155228	76.735588
233.138168	508.704987
237.070557	139.900879
238.143051	82.56237
239.154495	562.056213
349.192566	156.164566
364.213623	5463.299805
459.199829	85.044243
459.216583	1916.986694
461.22702	97.137741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219656
PEPMASS=424.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL31094 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
INCHI=InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)
INCHIAUX=RYAFHDHSVVCELZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219656
SCANS=8173
37.007908	52.881371
39.02338	470.857544
41.039032	669.631531
42.03373	298.576935
43.018188	271.625824
55.053684	212.429474
56.049549	182.154709
67.043556	34.192329
67.054192	190.587692
68.049042	210.351822
70.028519	323.113678
79.054489	222.483582
80.049377	113.364105
81.069283	188.15094
82.064911	748.67041
83.047958	21.035133
84.081322	441.362122
85.02813	108.661797
85.051819	49.438778
86.023598	45.994598
91.053444	172.09642
94.027466	62.930241
96.044975	90.700172
96.080788	85.216484
97.027962	40.914413
98.095268	45.615959
106.065056	87.793892
107.048561	81.292679
108.081139	193.960892
110.060036	419.059662
112.039001	1058.416992
113.03891	53.400459
115.053795	104.033669
124.076157	203.346512
126.090935	82.647415
138.018311	57.946468
143.071274	24.226501
152.07103	154.436646
155.072174	43.028717
156.028519	95.083389
166.063339	109.757996
170.079651	106.027901
181.077728	35.035099
182.083359	1105.574463
183.090607	1165.195068
194.083954	169.188705
196.059677	29.672115
210.078888	3932.102783
211.086777	13696.087891
211.098557	152.247269
212.49707	25.057625
223.086227	159.251358
251.119507	190.200699
259.090332	40.994827
277.09729	304.491821
305.092896	31.533993
305.096771	15.366805
323.102356	345.377777
366.108337	127.699135
424.157867	141.128067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219657
PEPMASS=337.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro 23-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1
INCHI=InChI=1S/C18H13ClN4O/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-10-22-17(18(20)24)15(23)9-21-16/h1-8,10H,9H2,(H2,20,24)
INCHIAUX=BKRBQMJIWKNKJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219657
SCANS=8174
75.025314	60.579781
77.037918	391.961243
91.051338	115.26651
101.038826	176.677231
104.047737	289.317841
104.055359	103.097359
110.999481	131.319
116.049545	90.680107
117.056808	202.09111
128.049393	2208.714844
129.04361	460.067749
130.027618	93.658478
131.060165	76.48793
137.017517	48.671352
139.006409	74.438202
153.043808	339.949615
154.041168	51.432602
155.059647	1455.983154
156.045135	225.578262
180.05632	84.551132
182.046875	113.630966
182.056	45.088684
183.053665	476.627808
189.019653	62.30418
190.005066	311.671051
199.030441	76.302513
203.073792	224.936264
217.015762	130.970505
229.078094	129.995132
238.041336	94.221687
241.053085	115.486427
252.043198	33.731979
256.086914	303.057495
257.067505	111.034508
257.0737	118.794701
258.081085	163.071579
265.052246	448.1091
284.077026	75.419678
284.082855	153.913803
285.089081	2218.047363
291.056976	40.355499
292.063599	502.947266
293.048615	523.073303
293.06546	182.16391
320.058197	18736.935547
320.079773	135.535172
321.166748	12.867972
321.438599	13.80932
321.609955	27.753365
322.041077	72.486366
322.49585	13.181798
338.068329	1254.979492
338.087402	42.239765
340.064697	36.703835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219658
PEPMASS=519.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219658
SCANS=8175
55.054771	225.813782
67.054123	200.950195
69.069099	21.700214
73.04512	403.469513
77.020782	30.853188
77.037994	132.014328
79.054253	276.952484
84.082657	58.042397
93.06929	229.630646
97.044441	148.593048
99.062263	44.108212
103.033501	78.707336
105.069313	184.758835
107.029694	54.153606
109.044289	69.430977
113.07476	39.593121
115.054337	37.184364
117.050636	209.513077
117.068855	116.667442
119.086349	14.448331
121.064743	159.466217
123.060959	71.834129
137.02037	473.764923
137.05777	446.90387
139.037628	75.9786
147.059235	71.912079
149.05719	74.176376
150.034943	429.400177
163.072998	342.43927
165.070374	231.146179
167.065613	127.274498
168.062729	34.177891
175.027664	58.226059
177.088501	1068.307007
178.065033	68.190094
179.105499	125.077919
185.079163	120.06459
187.075134	65.717499
189.086838	391.300201
204.097992	68.867386
205.084106	427.962189
222.109589	113.184868
225.0616	96.283646
225.082031	12262.458984
225.098816	80.502563
225.842712	15.599237
226.06572	57.280083
233.076355	343.364716
250.10495	545.009888
252.094009	1176.445923
253.076828	29424.066406
253.966293	16.995314
254.225693	11.179832
254.579269	17.21504
255.090393	70.741333
270.102417	354.391785
296.087097	38.154804
502.174805	674.526794
502.182159	15.808793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219659
PEPMASS=541.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219659
SCANS=8176
248.049377	88.301796
272.088013	27.246485
275.058136	105.105408
292.082245	39.46801
316.124207	56.155422
498.17627	112.964378
498.19455	29.34531
523.163269	20.229158
523.171082	83.582817
523.178833	47.230228
541.169983	19.114853
541.18158	516.757812
541.18988	117.480316
541.207825	27.135141
543.194092	15.959041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219660
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3
INCHIAUX=NKANXQFJJICGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219660
SCANS=8177
33.201572	78.374168
41.038597	434.41748
42.034042	6765.599121
42.039806	88.645264
44.049683	25565.679688
45.057255	5507.618652
45.063393	72.573074
55.017673	184.402863
56.049515	5209.320312
56.056118	85.695335
57.05727	8348.146484
58.077774	97.214516
70.064919	21352.228516
70.074745	229.299698
72.035149	65.149658
72.052666	44.097668
72.064583	167.875763
72.081039	162544.734375
72.090744	7900.78418
72.327011	657.493408
72.374481	20.382545
72.611366	61.912449
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72.634918	60.495186
72.71077	43.49258
72.800873	29.761139
73.077644	678.169434
73.09977	38.331181
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77.037926	546.847961
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80.056419	63.742836
91.054131	7565.743652
93.071213	91.547997
105.070114	2345.773682
107.049576	664.392151
108.05249	116.271408
115.054405	1184.477417
119.085403	149.698914
127.054977	314.454376
128.061722	3112.406006
128.078613	114.674774
129.069595	7728.707031
131.049805	104.448677
141.069519	289.536102
145.064072	83.292694
155.059067	262.553162
165.070374	966.850525
167.085785	448.006165
168.085312	133.847473
178.078705	1611.716431
183.082413	402.800354
192.094925	701.901123
193.101425	780.322876
194.074707	100.941696
195.078415	148.990417
195.083939	164.15567
203.085098	130.834183
204.088287	123.08036
206.106888	346.117157
207.078949	599.031067
207.117706	360.782562
209.095886	1147.002563
215.084473	356.207764
221.098648	898.566895
231.114838	138.842606
243.11499	183.294998
244.1194	85.439651
253.100906	218.494644
254.109848	360.917847
255.114578	492.110596
257.096466	20.493727
270.096832	89.549957
271.110168	317.239746
285.12619	754.499695
286.129456	135.945557
298.134583	744.999878
299.143768	266.611633
300.151031	415.360504
327.174683	382.321411
372.232635	3699.677979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219661
PEPMASS=266.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyroxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCC(=O)Nc1cnccc1)NO
INCHI=InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
INCHIAUX=PTJGLFIIZFVFJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219661
SCANS=8178
41.050266	397.878418
51.032078	291.052155
53.045868	114.299026
55.02599	100.642799
55.061901	1163.286377
60.052227	104.562256
68.05497	5112.65918
69.037819	103.647278
69.075066	455.624908
77.040634	21.973152
78.037643	5598.990234
79.057335	213.049225
83.088654	495.547272
91.057297	176.946304
93.048088	260.513031
93.071648	118.004478
95.062706	33238.519531
95.072395	182.218491
95.821838	20.370623
96.046776	860.734131
96.309776	25.299028
107.062798	175.589874
111.08223	361.552521
121.040741	2684.645508
121.063995	103.026848
131.060852	85.433266
137.072403	98.013428
139.075699	209.552536
148.061707	198.909729
149.070923	839.677063
163.086777	234.580154
163.122116	173.938126
173.107529	127.919456
205.132935	581.844177
233.128784	2928.657227
234.140411	118.937355
248.141129	938.267944
274.514832	10.334825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219662
PEPMASS=466.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JDTic [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CN1CCC(C)(c2cc(O)ccc2)C(C)C1)NC(=O)C1Cc2c(cc(O)cc2)CN1
INCHI=InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)
INCHIAUX=ZLVXBBHTMQJRSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219662
SCANS=8179
41.050133	149.199905
44.0602	218.631409
46.038963	568.796021
56.058662	146.91156
58.033684	128.233643
58.072411	151.93457
69.075195	3315.035156
70.070473	154.715744
72.048828	971.153381
86.099754	926.87323
103.055687	459.766357
107.050179	553.795959
112.112358	351.773346
114.092773	18427.804688
114.105484	199.650314
119.050636	92.016869
120.081657	728.429443
121.064926	284.987213
130.065613	282.418732
131.049759	640.284241
133.051865	363.722382
146.060684	2357.503174
146.086441	83.250511
147.07048	71.787323
147.984238	64.979034
148.075928	36504.570312
148.089981	399.392883
148.781021	42.374744
148.848907	58.073624
206.154022	1405.323364
218.154724	1935.630371
218.176224	135.35788
261.159332	1446.967773
274.217773	667.168396
291.243896	1944.142944
301.228485	637.783508
319.237335	161.713699
466.275177	211.196228
466.306549	17559.310547
467.839783	32.713699
469.073883	18.85685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219663
PEPMASS=378.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120165-51-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
INCHI=InChI=1S/C17H19N3O3S2/c1-9-10(2)15(21)11(3)16-14(9)20-17(24-16)19-8-12-4-6-13(7-5-12)25(18,22)23/h4-7,21H,8H2,1-3H3,(H,19,20)(H2,18,22,23)
INCHIAUX=IKIAJUVGDUYASS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219663
SCANS=8180
63.989891	198.568848
77.042503	236.228928
79.057938	251.046936
89.040253	87.573311
106.066368	5113.02002
106.804733	21.650276
107.050873	1284.153809
115.056686	97.962814
120.082069	74.743683
121.08812	862.308167
138.049423	180.389374
148.035812	52.205276
149.084015	1058.70166
149.093765	30.160284
152.051483	75.217415
153.062363	42.425911
163.046005	128.492569
165.049103	377.048004
166.030716	124.9133
170.027664	376.454651
179.062164	249.436752
180.044556	58.197777
181.056259	128.248779
191.062866	261.845398
193.042542	2328.197754
207.059402	563.554871
208.050644	71.912895
208.066238	18075.224609
208.080139	155.18927
208.983337	17.058142
209.051239	36.840343
209.555252	12.231359
210.061829	281.48407
221.067764	20.652302
221.079163	61.524216
282.080688	43.377655
297.105499	238.714371
378.09433	3664.810547
378.120392	14.210902
379.08963	372.655731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219664
PEPMASS=309.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6,6'-Dithiodinicotinic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(SSc2ncc(C(=O)O)cc2)cc1
INCHI=InChI=1S/C12H8N2O4S2/c15-11(16)7-1-3-9(13-5-7)19-20-10-4-2-8(6-14-10)12(17)18/h1-6H,(H,15,16)(H,17,18)
INCHIAUX=GSASOFRDSIKDSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219664
SCANS=8181
31.599829	10.547932
55.6544	10.452068
58.968124	82.081734
68.051651	69.891022
94.031029	275.252319
110.007179	165.710373
111.032524	1829.527344
124.447395	18.123106
154.987	62.601402
155.004562	1608.811157
308.999054	407.269379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219665
PEPMASS=421.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=levocabastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
INCHI=InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)
INCHIAUX=ZCGOMHNNNFPNMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219665
SCANS=8182
24.19717	128.0
39.035473	135.0
41.049877	232.0
42.044357	822.825562
42.049644	81.0
42.467037	104.0
43.028496	108.0
48.563431	120.0
55.049286	129.0
55.061867	1035.0
56.057037	1039.0
57.191162	96.0
61.943222	99.0
64.023018	95.0
67.048279	79.0
67.060455	498.0
68.054955	100.0
69.075661	116.0
69.965988	92.0
70.025513	128.0
70.028625	246.0
70.070198	30414.0
70.07505	72.0
70.080368	312.0
71.086922	71.0
77.042747	581.0
77.04982	101.0
78.012199	130.0
79.057884	1406.0
79.065712	106.0
81.074936	134.0
82.068703	405.0
91.057327	990.0
92.461571	136.0
94.06768	112.0
96.08284	444.0
97.047371	128.0
98.097588	83.0
104.059776	198.0
105.034706	972.0
105.070824	498.0
105.077118	88.0
106.066284	281.0
109.046417	7709.878418
109.052925	295.121765
115.056046	94.0
117.070534	907.128174
118.697891	71.0
121.044983	153.0
123.061127	122.0
124.056206	90.0
127.054871	108.0
128.049942	92.0
128.062378	172.0
130.067856	114.0
131.085205	646.140869
132.081085	221.0
133.044952	1733.0
134.041092	1605.0
135.062088	74.0
135.080338	89.0
136.055969	211.0
142.079544	105.0
143.084747	101.0
144.084061	104.0
144.093475	105.0
145.06604	113.0
145.090622	86.0
145.101868	865.0
147.059662	160.0
148.054932	355.0
149.075745	177.0
154.063721	132.0
156.087982	121.0
157.102127	85.0
158.040558	84.0
159.062988	129.0
160.054825	721.697754
160.068832	86.0
161.077942	291.0
162.070068	85.0
165.073029	136.0
169.918716	131.0
172.112518	551.0
173.119064	213.0
174.127716	10449.0
174.143661	120.0
175.0755	81.0
175.091995	211.0
175.097641	181.0
176.143494	363.0
184.106796	198.0
187.076126	90.0
187.082565	94.0
202.103882	152.0
202.120743	88.0
202.129669	131.0
204.121872	97.0
220.132431	4292.933594
220.159485	100.0
221.422043	70.0
231.129242	168.0
257.396973	73.0
309.123749	97.0
372.474335	92.0
375.180023	107.0
375.222015	385.0
375.797821	73.0
375.840454	76.0
377.236969	426.0
377.254608	91.0
394.216125	88.0
395.220886	76.0
419.564362	77.0
421.228973	22067.0
421.248016	267.717102
422.180695	134.0
423.007233	67.0
683.850952	90.0
686.82373	110.0
1041.23291	120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219666
PEPMASS=335.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorsulfaquinoxaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1
INCHI=InChI=1S/C14H11ClN4O2S/c15-11-2-1-3-12-14(11)17-8-13(18-12)19-22(20,21)10-6-4-9(16)5-7-10/h1-8H,16H2,(H,18,19)
INCHIAUX=CTSNHMQGVWXIEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219666
SCANS=8183
43.030376	38.195961
65.044403	3581.049561
66.013023	12.202611
77.04451	59.79435
80.05336	944.65564
91.056305	46.989651
92.052185	9989.899414
92.063339	36.518803
94.067833	201.976776
108.045845	6917.705078
108.055115	35.665485
110.063255	62.652931
117.047768	128.999023
123.996071	193.698181
141.023178	56.545616
144.054977	100.020515
151.007584	84.587952
152.013123	965.934021
154.00914	107.488266
156.011292	2133.644775
157.590042	21.249619
163.007263	64.944878
178.018555	249.968826
179.024582	362.115662
180.026947	239.768112
180.033035	581.188599
241.979782	606.742981
254.047531	89.139641
269.057312	127.251457
271.075226	122.007767
335.035126	187.194153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219667
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162386 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219667
SCANS=8184
41.050323	122.485397
57.07716	741.233521
63.028385	44.88324
64.032066	49.13673
65.044724	3400.655273
74.100891	192.094742
77.042641	638.40387
90.95285	57.513145
91.022141	11.93281
91.056793	58557.226562
91.063675	55.810448
91.068802	757.461548
91.183128	10.023212
91.333969	119.366432
91.339943	92.209724
91.613579	26.841227
91.642349	13.278021
91.822533	11.966806
91.858826	11.168852
91.872787	14.904048
92.498123	18.619076
103.05571	2230.152344
115.05558	8079.763184
115.062363	213.339279
115.588097	14.595268
116.063454	106.166367
117.07119	3051.041748
117.079361	37.48098
127.052658	180.965897
128.058899	62.147308
141.070251	9502.173828
141.077896	23.946806
141.084915	113.710251
141.141479	14.522049
142.069473	17.937862
165.071167	271.975922
178.077194	1999.588135
189.071503	216.10463
190.077271	249.098419
191.085419	3122.202881
191.876343	14.59608
202.077957	464.074951
203.084381	1960.963257
203.101746	17.382826
204.093445	6886.6875
204.108444	88.424408
204.117249	57.140022
215.084854	74.391388
217.102417	604.243896
218.11528	121.826073
219.116867	11572.141602
219.134247	178.319946
219.897934	27.20137
220.443878	21.835438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219668
PEPMASS=367.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIDOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCON=C(c1cnccc1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)
INCHIAUX=GLLPUTYLZIKEGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219668
SCANS=8185
41.249916	47.976509
50.024189	894.260193
51.031567	3868.287598
52.0392	1016.722961
55.061836	756.925476
59.056377	277.612183
66.038902	44.859932
78.037727	17909.115234
78.045609	139.672165
79.000931	86.624474
79.011261	35.300095
79.035614	388.902618
79.045303	40062.242188
79.055283	398.204224
79.06044	29.245281
79.139717	27.038771
79.307465	12.419574
79.599991	26.540932
79.663559	28.007788
79.719627	14.490381
79.734123	31.55291
79.996544	10.786551
80.479988	31.54278
83.052002	208.98912
93.046593	135.150528
96.046173	257.598267
105.046021	1149.004028
121.040245	401.602997
145.025833	2310.831299
152.030197	247.916962
153.056229	76.715019
167.072754	180.601685
172.036636	163.932663
181.076355	178.763062
199.065887	78.316727
203.043259	51.531563
222.055191	159.262665
224.06691	58.886894
227.061783	72.056267
229.057312	204.968826
234.049545	68.953377
247.059204	70.05349
247.068054	369.857941
249.063004	20931.798828
249.081635	91.121552
250.079468	110.803085
250.090057	67.613625
250.111618	33.654964
250.388214	14.642954
265.058807	143.442764
266.065857	229.881592
267.075226	2718.341553
367.125519	964.35791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219669
PEPMASS=310.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219669
SCANS=8186
83.032944	649.007324
109.046257	15753.742188
109.057747	82.494881
124.057564	147.201126
146.039398	308.199188
149.041138	195.808731
154.042282	38.549248
177.032501	103.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219670
PEPMASS=459.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avitriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1
INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219670
SCANS=8187
44.060123	120.674751
55.061466	85.893822
56.056881	472.749573
58.072716	213.347992
68.054916	334.725677
69.050156	152.552887
70.069962	468.546417
81.048264	162.240448
82.068245	1814.269409
82.076782	121.526268
83.063469	128.196442
84.084351	506.640839
96.082138	69.401917
97.077835	419.862
109.041481	324.027924
110.084633	283.674164
117.071152	57.051453
120.056656	147.047638
124.052185	285.441956
124.063049	71.856682
126.066734	912.42688
126.085831	63.814781
131.071854	138.038635
132.081314	447.338562
135.044113	231.128281
135.077682	91.859009
136.051056	638.874512
137.058609	3335.116699
137.073624	42.888084
138.066055	411.318848
142.064484	117.340111
143.072144	635.43689
144.080841	4936.891602
146.09671	83.439056
148.049194	64.930336
150.065994	2121.766113
150.081131	52.417908
152.082001	15485.757812
152.096939	199.500122
155.100784	21.892385
156.079636	167.742401
158.095825	666.09314
162.063507	247.834518
163.063126	102.397194
163.073563	635.602295
169.086319	68.788765
170.096451	1305.029663
172.111923	839.908081
176.080276	102.486115
178.096741	2864.510986
181.109146	416.449799
182.094147	120.421867
184.111755	277.987732
186.129471	193.414093
190.093307	100.6754
192.100861	2423.919189
193.112427	324.071136
195.131424	118.793625
196.110611	187.967819
205.106339	44.978462
207.12384	12154.805664
207.134216	173.368652
210.484909	14.412819
213.138321	1269.792969
221.138916	646.918152
226.143417	92.054955
233.139938	256.953033
239.153717	555.809631
255.17215	164.121216
308.141724	209.820129
364.213135	5062.907715
459.21817	2195.81665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219671
PEPMASS=424.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL31094 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCOC(=O)NC(CC(=O)O)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
INCHI=InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)
INCHIAUX=RYAFHDHSVVCELZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219671
SCANS=8188
37.021183	54.665302
39.035103	525.641296
40.184341	31.841465
41.049873	591.264282
42.044827	463.161713
43.028728	242.566299
43.037659	36.558353
53.045887	39.426659
55.026779	73.016808
55.062649	151.249222
65.043678	125.980949
67.047234	69.097939
67.059433	280.694855
68.05481	333.567078
70.034134	370.561371
79.056854	171.938919
81.06031	86.535561
81.073135	510.138702
82.068146	548.999634
83.053116	57.653946
84.083794	244.509308
85.030373	74.884888
85.054955	333.815186
91.058022	60.834984
92.052223	75.879066
96.048393	80.884537
96.082336	110.348808
98.100113	76.469131
106.06572	335.077789
108.08419	152.036392
110.061615	666.991394
112.0401	1023.404968
113.02449	70.933449
115.056854	152.992538
138.019943	124.370216
152.071487	77.277718
156.079758	51.858044
166.065292	94.672661
170.080551	168.343185
181.075348	74.333618
182.083313	1301.775757
194.082642	195.14212
196.059174	48.332623
210.0784	4167.981934
210.103165	33.708538
211.086548	13972.676758
211.098083	132.08226
211.378723	45.855972
211.984833	15.022987
212.079483	45.612663
213.126556	16.977198
222.1138	112.792473
223.088928	197.783813
249.100159	64.629417
251.116516	126.692963
277.089264	27.626011
277.098083	356.582397
305.091736	277.162048
323.103729	380.879852
366.110229	176.967972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219673
PEPMASS=337.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro 23-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CN=C(c3ccccc3Cl)c3ccccc3-n2cn1
INCHI=InChI=1S/C18H13ClN4O/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)23-10-22-17(18(20)24)15(23)9-21-16/h1-8,10H,9H2,(H2,20,24)
INCHIAUX=BKRBQMJIWKNKJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219673
SCANS=8190
52.026478	241.793152
75.02684	63.844963
77.043152	409.486664
91.056877	98.208466
101.040489	120.416206
102.035316	72.554436
104.049538	382.171051
104.056763	99.78051
116.049736	57.513588
117.058998	350.231567
128.049591	1856.521729
129.045944	177.652908
138.011566	88.292877
139.006256	99.5961
153.044983	72.30265
154.049759	121.812424
155.036957	84.861763
155.060013	908.389832
156.053558	98.691872
162.011398	117.673027
164.02681	99.007034
180.05394	87.326393
183.055832	555.747559
189.018997	100.04467
190.003922	339.480804
191.073532	95.594139
203.072281	206.144745
208.0495	93.507805
226.042953	53.033459
229.067368	61.802444
229.07579	56.588905
230.084442	158.380554
239.039154	129.039398
250.043518	90.636703
256.090057	311.199707
257.078064	50.423046
258.079407	46.638363
265.052338	405.663483
285.089783	1661.818115
292.062103	509.80188
293.047455	514.896057
320.058807	15085.719727
320.079681	18.28088
320.793884	28.308064
321.04837	81.23571
321.079315	58.137772
322.045715	76.687988
322.056	1188.503418
338.069122	728.0896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219674
PEPMASS=541.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219674
SCANS=8191
107.088669	16.388926
123.044479	51.088165
247.063629	21.088991
248.049194	78.175903
253.076172	38.597633
275.058594	82.052208
289.113037	51.504204
316.123413	56.916149
316.130035	13.715014
445.144104	18.681124
499.188934	28.500895
523.177002	60.582447
541.184998	836.145325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219675
PEPMASS=519.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-983970 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2c(NC1=O)c(F)ccc2
INCHI=InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)
INCHIAUX=RANYIWAZSQWERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219675
SCANS=8192
43.029297	28.562826
55.062565	387.58786
59.03632	48.095058
67.060242	111.161484
69.075356	56.805584
73.049782	86.519653
77.024529	98.584671
77.042618	62.803486
79.058273	298.556061
81.076164	66.924126
84.083496	85.651199
93.071854	249.108231
95.050415	127.658592
98.060257	55.883961
99.062653	90.899719
103.037888	52.558784
105.071121	123.740646
107.031998	163.732361
109.027496	95.106529
115.038162	74.084732
115.923553	24.996395
117.052971	279.191406
117.070961	238.750412
119.086617	69.405792
120.088043	24.465889
121.066025	148.922913
122.070198	121.779457
123.079979	130.95311
124.06427	59.951679
125.022736	140.076706
128.324387	51.05899
131.032028	60.085415
137.021194	583.501343
137.056381	468.791199
137.077408	216.171631
141.052689	141.690384
147.034958	45.922928
149.056076	100.793411
149.077835	60.550236
150.034378	838.296692
157.081985	58.899536
161.060364	74.916115
163.071991	501.545532
165.07135	91.080162
177.08812	1050.330566
178.066589	59.920143
179.104065	143.786636
185.077179	166.411163
187.080887	46.313675
189.086685	312.906982
189.091537	94.460091
205.082642	1058.079834
206.078751	22.240139
207.099991	52.332829
222.10965	298.938293
225.020096	23.244371
225.082016	13712.961914
225.096542	93.788094
225.104095	56.152908
226.066223	86.472427
226.473221	34.2995
226.722443	27.489414
233.079224	462.456543
250.10614	446.686188
252.093018	1397.692505
253.038147	89.387383
253.076904	35962.089844
253.540207	36.914253
253.553101	18.635012
254.069397	81.832848
254.166718	16.755314
254.553833	14.068874
270.10257	584.644653
296.082275	78.835281
502.176727	639.197998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219676
PEPMASS=372.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
INCHI=InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3
INCHIAUX=NKANXQFJJICGDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219676
SCANS=8193
22.875332	10.538555
24.387489	107.902199
25.24238	107.867981
42.045269	8165.789062
42.049492	196.901138
43.404011	126.406921
44.060265	29524.833984
44.633045	12.47754
46.074608	802.218262
53.6395	10.584807
53.765041	58.739796
56.056976	4992.256348
57.064503	10691.740234
58.077129	178.571976
70.070099	27070.910156
70.686409	131.041656
72.085876	204950.421875
72.095398	9965.686523
72.774216	53.209156
72.79055	11.36159
72.916275	21.053097
79.058548	244.317902
79.293365	28.235638
91.056595	9446.074219
105.071861	2923.005859
119.086777	621.424744
129.070419	10208.326172
153.07048	158.896317
178.078125	3341.961914
178.584167	10.538555
181.101181	79.017303
194.071411	417.18573
204.085892	91.182938
206.109619	1180.751709
220.089417	67.72287
223.11055	253.398651
244.092361	135.722641
254.108551	642.450989
255.115036	612.227783
268.120361	309.796051
272.116669	138.690384
281.131653	156.072495
283.105957	81.913467
299.1409	540.000671
372.232452	5613.294922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219677
PEPMASS=263.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mepindolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cccc2OCC(O)CNC(C)C)[nH]1
INCHI=InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3
INCHIAUX=NXWGWUVGUSFQJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219677
SCANS=8194
56.048656	945.086487
58.064823	310.734894
72.079773	112.844383
74.059952	422.613831
100.112831	148.93869
103.054008	448.443817
116.107315	927.61969
117.056686	306.585022
120.081009	197.293961
130.064392	281.991364
130.12851	10.319884
132.080719	457.302094
133.053238	180.729111
143.073181	253.291489
146.060211	148.659927
148.074783	1224.135498
158.095383	483.492798
160.077194	298.683014
171.068588	148.780975
186.090897	282.233459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219678
PEPMASS=287.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=luteolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219678
SCANS=8195
43.017086	129.342407
63.022575	98.728798
67.017784	203.27092
68.996437	482.490265
77.037628	170.553024
79.054062	88.238602
89.037903	419.818115
115.054115	77.032745
117.030098	102.589233
135.043564	438.911377
137.023758	137.123764
139.055618	141.992111
153.019241	786.780334
160.978638	41.49625
287.055267	3751.006836
287.066132	90.568275
287.07373	125.652542
287.124329	60.763763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219679
PEPMASS=637.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lonafarnib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1
INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
INCHIAUX=DHMTURDWPRKSOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219679
SCANS=8196
67.053757	618.193298
79.053268	906.471252
81.069275	793.920959
82.064674	3885.337158
82.077568	85.89106
83.047867	384.651672
84.080086	2674.333984
85.092354	106.725143
95.048882	288.665649
96.079887	541.08551
109.064911	336.073456
110.071648	85.148254
111.103439	209.56369
112.075264	279.279877
116.050423	161.65419
123.043991	213.132965
124.075691	658.59552
126.091026	7405.352051
137.120117	132.699158
152.07074	334.5578
152.104324	162.623184
164.107361	240.362289
166.122864	1283.420654
180.139099	152.677658
181.145493	484.634644
192.139786	101.971512
236.152649	218.314011
386.885345	258.784637
388.882629	150.604874
390.050446	59.137428
468.96875	2754.459717
470.965057	6754.978516
470.9935	68.284355
472.963898	3169.90918
494.947876	222.554932
497.949646	174.511734
498.944519	442.814697
578.040405	589.251526
578.063477	77.665138
579.009338	82.789108
579.025208	413.165375
596.050476	3182.877686
598.047485	2520.614502
620.031799	4551.945801
622.028503	13731.133789
624.027161	7395.619629
625.600281	27.284357
640.055542	68.175423
641.051819	54.383797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219680
PEPMASS=296.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC627046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219680
SCANS=8197
39.02248	66.918587
41.038853	108.305084
43.017746	510.445953
44.051392	49.912205
45.033218	313.405731
46.065029	72.242538
55.0177	733.601196
55.029526	40.357975
57.033371	1113.89978
59.049377	36.740593
61.028229	190.133514
67.053764	13.885609
69.033089	782.945007
69.044983	47.589863
69.071724	21.517809
71.012512	1334.068359
71.023705	55.276478
71.060097	528.336304
71.24305	10.333311
73.02739	529.21283
79.021439	23.553205
81.014969	26.957417
81.044434	68.368912
82.039673	116.329285
83.746918	21.869532
85.027657	565.554688
87.0438	101.256393
93.031364	76.85923
93.045135	126.405022
94.039421	526.249695
95.061646	60.318886
96.055367	394.32254
97.028496	221.557632
100.072281	11.533785
103.037094	81.333664
106.03965	56.037121
108.042633	226.444611
108.053406	59.473244
110.070694	59.241459
111.076653	18.411963
115.038216	79.651627
118.999176	35.253693
119.035645	199.519867
120.042435	1268.265381
120.055107	194.173553
121.050369	1504.45459
121.066315	29.782589
122.051712	98.746689
122.068314	71.659409
123.056015	43.411537
123.066238	1090.660278
123.080421	19.068624
124.076485	36.526703
133.049698	152.565704
134.058807	57.618767
135.064163	104.233986
136.070267	42.311131
137.08223	625.019226
148.061676	86.395592
148.070251	22.883509
149.069305	792.56488
149.080338	46.994797
162.077393	508.403564
163.923309	19.1565
163.986984	26.897968
164.063675	47.20789
164.074326	11.690203
164.092987	32409.564453
164.108856	196.329346
164.118698	22.072876
164.778915	14.060375
164.818176	13.720526
164.909561	10.64723
164.945068	22.943508
164.952545	10.772532
165.087723	281.32785
165.123993	22.977325
165.16745	12.969179
176.092621	30.526785
206.10321	76.47953
248.986969	32.366989
296.127655	55.143364
296.134827	203.221222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219681
PEPMASS=789.861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metrizamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c1I
INCHI=InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)
INCHIAUX=BAQCROVBDNBEEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219681
SCANS=8198
73.025955	12.930253
109.027451	29.628551
201.063248	29.071098
201.069626	77.054329
327.971649	116.29261
328.978241	472.992157
328.990143	21.527626
329.169189	16.305597
356.973145	58.325771
437.990906	45.447056
440.005341	25.680899
449.997192	107.938019
452.008362	49.236122
455.860596	27.041275
455.871155	19.215094
455.883362	1797.518433
482.869812	296.22287
483.88266	29.214571
516.021667	30.18803
577.892395	17.174746
577.904114	31.862164
577.910828	56.221416
610.78186	1139.615356
611.769226	32.447788
611.776489	21.026541
611.793274	35.257027
643.934082	11.670008
661.956116	13.329393
662.933411	13.94221
693.818298	34.039009
693.829468	15.117398
705.810852	51.330875
705.81897	343.132538
771.847656	13.283094
771.85498	25.739288
789.851624	43.6506
789.862488	221.30275
789.904907	13.310363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219682
PEPMASS=336.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ramixotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC(=O)c2c[n+]([O-])ccc2)o1
INCHI=InChI=1S/C16H21N3O3S/c1-18(2)11-14-5-6-15(22-14)12-23-9-7-17-16(20)13-4-3-8-19(21)10-13/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20)
INCHIAUX=HIVRCMFJEMKPDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219682
SCANS=8199
22.71389	80.0
30.189644	98.0
31.326319	77.0
39.022903	599.0
39.065052	80.0
42.033951	115.0
43.017178	123.0
43.021301	135.0
44.049294	88.0
45.03249	77.0
48.24881	123.0
53.000206	133.0
54.033325	511.0
56.020653	157.0
58.064423	121.0
58.135056	107.0
61.577137	120.0
65.039062	521.0
66.033058	2808.0
66.0467	74.0
67.016479	109.0
67.029335	153.0
67.053207	243.0
68.049019	104.0
70.02784	244.0
70.090446	92.0
72.04335	87.0
77.035416	116.0
78.03376	1307.0
78.046402	180.0
79.03186	124.0
80.049171	405.0
81.03157	310.0
81.065163	114.0
82.064369	255.0
83.048409	133.0
88.021477	111.0
91.042656	87.0
92.034416	84.0
92.049721	785.0
92.066063	101.0
93.04464	631.0
94.028412	2835.0
94.058434	89.0
95.013313	286.0
95.049606	110.0
95.060326	102.0
96.044716	503.0
97.02742	119.0
102.034546	195.0
102.041214	101.0
104.048447	247.0
105.021568	115.0
105.042496	108.0
105.048927	102.0
105.056816	555.0
106.028519	1952.196289
106.049355	95.0
109.05117	135.0
109.056091	77.0
109.062653	154.0
110.022644	142.0
110.060539	113.0
112.043015	318.0
115.553314	99.0
117.042122	132.0
118.052063	13894.0
118.064842	140.0
119.035156	86.0
119.040298	79.0
120.044022	1495.0
120.067719	972.0
121.039017	490.0
122.02346	5158.0
123.068222	100.0
124.037956	1020.0
125.00457	134.0
125.997345	173.0
127.021271	971.0
129.0439	1120.0
131.037308	79.0
131.062485	89.0
132.04425	109.0
133.03894	4662.479004
133.047806	93.0
134.0466	268.290466
134.060165	461.0
137.069992	396.593414
138.054169	444.0
138.176086	121.0
140.394836	162.0
141.033875	150.0
142.888351	112.0
146.046539	119.0
147.05513	2616.0
148.039047	509.0
148.048721	149.0
148.063065	13311.0
149.024429	106.0
149.072372	104.0
150.046188	131.0
151.050034	317.0
163.110733	121.0
164.840363	108.0
165.023911	135.0
165.06604	53266.0
165.080963	251.0
166.16127	133.0
197.034393	153.0
204.069778	180.0
214.051971	85.0
291.08429	228.799271
292.080719	86.0
1210.197021	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219683
PEPMASS=415.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADL-5859 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c23)cc1
INCHI=InChI=1S/C24H28N2O3/c1-3-26(4-2)23(28)18-10-8-17(9-11-18)19-16-24(12-14-25-15-13-24)29-21-7-5-6-20(27)22(19)21/h5-11,16,25,27H,3-4,12-15H2,1-2H3
INCHIAUX=OPIKUXLJQFYMSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219683
SCANS=8200
56.048893	297.874725
72.045158	179.487732
72.080177	268.25235
74.060402	234.669785
100.110092	154.37851
114.090675	363.7612
116.106712	615.317566
146.060745	121.263336
195.09079	98.509735
241.096497	157.803543
256.108612	595.980286
258.124756	308.285339
268.115112	103.790016
282.122803	101.599495
371.208649	118.092285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219684
PEPMASS=297.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrathiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
INCHI=InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2
INCHIAUX=KJKJUXGEMYCCJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219684
SCANS=8201
39.022537	142.007767
39.026848	21.369331
41.025112	86.134979
41.038452	265.710175
42.03326	87.951859
43.017391	21.154146
43.040874	73.371979
44.049	1070.974487
44.979019	90.732582
53.037945	72.506615
55.053837	3097.635498
55.060108	88.216415
56.029224	36.393158
56.041607	43.801254
56.048981	11484.461914
57.045448	147.989151
57.069363	45.839111
65.037552	89.368881
68.048683	114.017502
69.069221	1774.664429
70.064499	1682.435303
79.05294	90.688507
81.068756	55.50264
84.080261	207.057999
90.046265	73.430214
91.054077	724.385437
96.080521	785.471863
98.044952	51.319534
98.06562	30.531164
98.073547	20.513935
98.095963	44616.40625
98.107079	294.769012
98.113182	17.851866
98.658592	21.042667
98.715675	12.065669
98.766319	15.231269
98.814232	10.67306
99.083427	23.353733
99.091743	92.441795
99.31842	19.053417
104.048935	75.649513
109.00901	44.431221
121.008736	32.659096
123.080421	23.460928
148.019653	360.198608
154.06485	295.728333
180.081833	135.702408
193.087524	198.982712
194.096085	67.186226
198.037064	3510.911865
199.046036	80.559288
226.068344	1098.066528
228.059555	22.290766
297.139343	135.878601
297.14386	23.938942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219685
PEPMASS=422.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219685
SCANS=8202
93.069427	76.218826
121.103096	57.547268
173.973907	61.016392
179.104706	70.985901
278.115356	134.798309
291.122162	486.634766
303.122681	29.639874
304.112854	85.648697
304.132538	56.127838
305.099915	1089.522705
321.074615	1270.412354
337.106171	526.246399
344.144684	278.83844
345.144958	70.999527
360.125397	701.454102
361.106567	151.552444
378.130951	348.552155
378.140839	427.984772
422.123535	251.164459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219686
PEPMASS=400.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219686
SCANS=8203
43.017517	400.929291
43.022221	29.596514
44.979141	804.223877
45.034004	118.25132
59.04879	4944.105469
72.002884	122.996033
73.010178	8809.205078
73.01757	52.67765
74.009354	136.811691
79.053162	382.021637
90.035065	75.640968
91.053154	245.377228
97.064545	15.825397
101.005272	867.305298
103.075066	546.66571
106.027611	185.133392
106.0644	763.050476
106.878494	33.354645
107.048309	242.016098
109.063705	35.310776
116.049576	892.703125
118.064682	57.236191
119.015076	81.902397
120.043259	150.539383
121.027985	20.993446
132.0439	63.878227
134.022705	109.221619
134.058395	377.968658
135.042953	85.188843
135.050247	115.743828
136.039078	1240.296875
144.045792	130.773132
145.031647	59.891239
149.937515	40.23558
161.047501	41.28186
162.037506	113.579575
162.05484	9262.308594
162.16481	26.87554
163.038223	315.35556
165.055283	124.718307
178.031693	689.932495
179.107101	29.675196
180.048477	65.21701
180.065414	230.301315
191.040024	84.706741
206.02771	187.456223
206.080353	92.888084
208.042389	342.190979
224.038315	198.154526
224.091827	50.349297
234.058289	5737.258789
234.0755	26.78986
251.091858	96.665649
252.030548	71.240303
252.064514	64.24334
252.071747	80.344513
254.04776	361.785248
254.057922	50.69096
279.948273	20.597176
280.063934	5433.685547
281.059174	81.195694
281.502197	19.879269
282.13385	577.339172
283.117218	301.576813
296.094025	245.8358
298.074615	363.831543
342.099701	274.183136
354.138885	1008.849792
355.132538	62.097996
368.118042	126.187584
400.142914	6321.15918
400.159119	80.851265
401.13385	18.851171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219687
PEPMASS=467.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bervastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(O)CC(O)C=CC1=C(c2ccc(F)cc2)c2ccccc2OC12CCCC2
INCHI=InChI=1S/C28H31FO5/c1-2-33-26(32)18-22(31)17-21(30)13-14-24-27(19-9-11-20(29)12-10-19)23-7-3-4-8-25(23)34-28(24)15-5-6-16-28/h3-4,7-14,21-22,30-31H,2,5-6,15-18H2,1H3
INCHIAUX=ZADJRRFMOOACHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219687
SCANS=8204
55.04673	116.0
84.953575	85.0
107.038017	104.0
123.033752	168.0
124.085854	111.0
153.049683	77.0
191.066833	21.0
193.084824	107.0
197.079803	78.0
204.111649	125.0
225.073868	50.0
233.116302	49.0
249.08139	96.0
251.123215	56.0
258.153473	113.0
259.141144	11.0
259.24231	11.0
263.166779	80.0
265.101715	40.0
277.152832	97.0
278.952118	30.0
279.532166	45.0
282.143219	108.0
283.122864	67.0
301.147247	91.0
321.138885	71.0
323.154449	93.0
335.155823	102.0
335.1922	167.0
335.198059	114.0
337.171539	96.0
359.266632	118.0
361.168365	73.0
382.215881	11.0
406.156647	68.0
407.179565	98.0
452.138	11.0
463.224365	116.0
464.194885	78.0
466.216949	69.0
466.233887	36.0
467.170227	91.0
1155.060669	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219688
PEPMASS=336.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ramixotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNC(=O)c2c[n+]([O-])ccc2)o1
INCHI=InChI=1S/C16H21N3O3S/c1-18(2)11-14-5-6-15(22-14)12-23-9-7-17-16(20)13-4-3-8-19(21)10-13/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,17,20)
INCHIAUX=HIVRCMFJEMKPDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219688
SCANS=8205
43.017841	118.346054
44.979416	114.735085
53.003963	92.535797
58.065506	81.239861
65.038383	221.497635
66.03363	1765.970337
67.017342	217.145599
68.048378	238.218369
78.034035	975.464294
80.04924	149.317429
81.033257	607.829651
92.049194	946.784729
93.044327	460.921265
94.028473	3231.827637
94.065475	136.610962
95.012939	159.582336
95.049324	278.293549
96.044479	304.704071
102.034904	107.479713
104.048912	122.541771
105.043892	218.389038
105.056114	366.244659
105.069977	32.529827
106.028778	2460.052002
109.051323	159.268478
109.077522	97.918861
110.09742	334.890228
110.905296	58.202854
118.052437	11814.104492
118.597961	26.0
118.90271	11.0
119.037437	97.831741
120.043983	890.977356
120.068939	580.010803
121.039963	488.790009
122.023613	4765.644043
124.03904	730.219604
125.006493	348.311157
127.021141	525.445129
129.044296	725.026306
132.043625	85.800713
133.03981	4267.304199
134.059906	420.786163
135.05455	156.389038
138.055817	591.411194
147.055069	1489.916626
148.038391	489.315521
148.062805	12481.746094
150.04126	175.744629
151.045486	115.825768
164.971207	30.984486
164.985931	92.735085
165.066025	52942.746094
165.081039	489.152374
165.165527	30.769684
165.832443	41.336514
166.596252	34.015514
166.749039	43.071602
197.036209	226.591888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219689
PEPMASS=297.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrathiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1
INCHI=InChI=1S/C18H20N2S/c1-3-9-17-15(7-1)20(14-13-19-11-5-6-12-19)16-8-2-4-10-18(16)21-17/h1-4,7-10H,5-6,11-14H2
INCHIAUX=KJKJUXGEMYCCJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219689
SCANS=8206
39.024731	84.521622
41.039513	62.655197
42.034283	116.949913
44.049973	889.164307
44.052814	34.18264
44.980122	65.589668
55.054474	2574.896484
56.04966	8812.639648
56.059116	60.746899
57.046333	217.158401
57.069176	28.173933
65.03904	67.633446
67.056168	73.570358
69.069656	1333.591309
70.065353	939.703857
70.075523	50.553974
77.036949	25.840616
81.069878	133.164551
84.080544	166.769836
91.054054	483.383575
96.08078	717.132446
98.018593	69.505333
98.081871	78.436752
98.096519	33736.269531
98.108185	212.252075
98.675606	20.182278
98.734703	18.503286
99.002754	10.546607
99.356491	24.879162
99.747963	18.142231
104.050026	97.525299
124.022736	90.732109
148.021774	313.426544
149.029053	57.656719
154.065414	216.910004
180.079483	59.71254
193.090652	297.565979
198.037369	2617.927979
198.051956	44.637249
199.045837	45.685642
226.06868	814.642151
227.066345	36.90728
297.140839	122.140953
298.139771	35.403919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219690
PEPMASS=637.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lonafarnib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(cc(Br)cn4)CCc4c3c(Br)cc(Cl)c4)CC2)CC1
INCHI=InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)
INCHIAUX=DHMTURDWPRKSOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219690
SCANS=8207
43.054932	98.0
51.023266	133.0
53.039078	211.0
54.033783	118.0
55.017239	76.0
55.041702	246.0
55.054523	209.0
56.020138	120.0
67.054558	1269.091064
70.064804	218.0
75.27758	140.0
79.054848	323.0
80.050842	115.0
81.03186	82.0
81.070114	1420.0
81.910797	137.0
82.065147	5858.0
82.070076	81.0
82.078613	69.0
83.04895	378.0
84.026619	96.0
84.080467	2337.0
84.08786	218.0
84.131744	98.0
91.383774	92.0
94.045341	123.0
94.065147	107.0
95.048309	283.0
96.081665	271.0
97.082184	195.0
97.088394	1275.0
97.095924	147.0
99.066841	88.0
103.043777	99.0
106.064499	67.0
107.049171	219.0
108.079697	70.0
109.064041	399.0
110.059479	387.0
110.095726	65.0
112.075516	473.0
116.050789	89.0
123.042648	178.0
123.047874	138.0
123.978226	111.0
124.075333	438.0
125.083138	890.0
126.090881	7455.653809
127.101738	139.0
134.059692	309.0
139.09729	164.0
140.108917	132.0
143.81781	89.0
152.06955	805.714294
152.081299	115.0
152.106491	67.0
153.115402	77.0
162.127701	113.0
164.106888	426.0
166.123138	1682.713257
180.087708	128.0
180.134079	70.0
181.144745	347.0
182.10405	74.0
192.160324	66.0
193.14566	75.0
194.153229	96.0
219.144379	126.0
221.129776	113.0
235.145813	99.0
262.77655	81.0
285.361542	73.0
346.002106	112.0
347.997406	80.0
371.855408	118.0
373.022339	89.0
384.883118	99.0
385.874512	124.0
386.88443	559.0
388.880554	358.0
392.063416	106.0
394.171631	78.0
453.938232	141.0
468.935272	90.0
468.966827	2605.518066
469.960327	223.0
470.763458	69.0
470.814575	77.0
470.965485	6887.598145
472.964478	3940.471436
472.984314	243.129028
494.945129	290.0
496.122406	77.0
496.945068	665.627258
498.921478	69.0
498.939484	357.0
498.974091	216.0
527.089233	78.0
543.11084	66.0
553.027222	65.0
576.039551	375.0
578.042114	450.0
578.069397	281.0
579.02417	791.799988
581.900757	103.0
593.861755	92.0
594.051331	1111.580688
595.033813	102.0
595.091003	70.0
596.049255	3219.904297
597.069336	269.517242
598.02356	153.0
598.048401	2277.064453
598.098572	96.0
602.273376	85.0
618.754456	91.0
619.031921	105.0
620.02887	4374.482422
621.020142	940.820801
621.864319	105.0
622.009583	716.570618
622.028503	15560.0
622.049438	138.587723
623.235901	74.0
624.025696	8125.722656
624.181824	139.571426
624.5	81.68
633.013733	86.0
639.034363	69.0
639.056519	197.0
981.82428	78.0
1072.956299	70.0
1099.661621	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219691
PEPMASS=296.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC627046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219691
SCANS=8208
20.812851	125.0
22.638956	154.0
33.835777	125.0
41.038597	118.0
43.018528	284.0
44.049953	104.0
45.033493	552.0
55.017811	615.0
55.609459	44.0
57.007195	114.0
57.033684	1333.129883
57.037941	132.870148
57.18996	123.0
57.474182	49.0
59.049397	187.0
61.029343	106.0
61.033024	132.0
69.034081	953.0
71.012901	1372.702881
71.059669	423.0
71.066177	91.0
73.028725	519.0
73.492279	26.0
79.029709	85.0
82.03878	67.0
83.039024	161.0
85.028854	955.0
87.043472	86.0
89.668289	117.0
93.045311	159.0
94.039085	805.0
95.062469	148.0
96.056755	194.0
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98.391113	44.0
108.040512	101.0
108.053574	22.0
108.06337	114.0
108.599556	115.0
110.072662	112.0
114.543121	63.0
115.037842	244.0
119.035728	130.0
120.042519	930.745544
120.05748	90.0
121.04213	119.0
121.050583	2018.0
121.057678	105.0
122.586624	25.0
122.751884	41.0
123.067039	478.0
123.86808	49.0
124.102417	47.0
124.396538	36.0
132.041183	73.0
132.870865	27.0
133.392776	49.0
135.066925	283.0
137.082153	290.0
147.066177	91.0
148.064011	77.0
148.218857	79.0
149.069321	1660.677124
150.046692	13.0
162.075699	454.068604
163.060959	86.0
163.757629	47.0
163.918457	29.0
164.045166	111.0
164.093185	30714.394531
164.107849	428.0
164.117828	51.0
164.246384	45.0
164.286636	14.0
164.318848	103.0
164.330933	41.0
164.616959	11.0
164.796341	41.0
164.802399	12.0
164.818527	44.0
164.858856	44.0
164.885071	11.0
164.969788	26.0
165.0896	591.931702
165.244247	11.0
165.314926	13.0
165.63414	32.0
165.658386	64.0
165.729156	64.0
169.333374	11.0
170.352707	23.0
206.103333	229.0
230.103424	76.0
243.104446	117.0
296.134918	100.0
297.133087	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219692
PEPMASS=789.861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metrizamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(I)c(N(C)C(C)=O)c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c1I
INCHI=InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)
INCHIAUX=BAQCROVBDNBEEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219692
SCANS=8209
82.9459	38.480022
97.028839	117.631836
204.090332	88.025848
327.96933	28.73694
327.97345	19.770536
328.974518	224.313812
437.992828	56.47393
455.884247	1563.527832
455.915649	10.049546
482.869476	358.817841
482.891937	47.122395
609.805237	57.341667
610.769104	253.764954
610.782654	1098.109741
661.954468	16.434284
705.821411	203.114044
789.859619	707.259644
790.845825	102.193573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219693
PEPMASS=422.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219693
SCANS=8210
82.036942	74.238525
97.025124	31.774805
169.084488	22.52742
173.976517	59.901497
251.090363	17.914713
279.119049	59.012379
291.119568	350.49649
303.118561	31.355686
303.124451	20.200991
304.114563	48.459698
304.126923	22.127714
305.100616	1011.383606
321.067535	12.43936
321.076813	1360.539429
322.085724	27.031122
337.095337	51.429222
337.108612	557.249634
337.122467	75.792053
344.136658	76.410118
344.145935	412.505127
345.160034	10.869084
360.124176	642.996216
361.10379	27.371811
361.109741	286.871094
378.134125	837.839539
379.138306	13.855296
421.221405	20.319817
422.12326	193.496155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219694
PEPMASS=400.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219694
SCANS=8211
41.038635	33.326939
43.017834	255.480759
44.979858	760.574036
45.033325	91.052849
59.0494	3641.556885
59.057205	63.395054
60.048969	12.693899
63.023979	24.739977
73.010605	5608.049805
73.023056	36.271774
75.006508	205.070465
79.053673	129.416306
91.053978	211.325409
101.005508	526.668518
103.07518	569.797424
106.030174	79.842911
106.063881	465.183594
107.048599	112.32814
109.099731	73.139259
116.049919	342.520294
118.029137	119.56662
119.015076	121.218369
120.043167	106.676567
134.05896	210.363556
135.033936	117.114624
135.043121	59.292587
136.039017	611.067383
144.045731	152.890869
147.099838	78.662056
162.036484	93.117142
162.054855	6140.166504
165.054428	189.277832
177.056244	26.074537
178.03067	430.888885
180.046082	41.5135
192.048782	97.78627
206.026703	162.904999
206.079559	87.991348
208.041565	212.306961
209.076767	32.005573
224.038635	146.659393
234.058258	3433.638916
234.073547	68.301674
236.055344	168.58165
239.113907	21.400358
251.09227	108.109459
252.029724	108.43158
252.067703	217.160904
254.048813	98.5439
280.06369	3399.798828
281.061584	84.79776
282.135651	327.460754
283.117767	289.830109
298.065491	89.993668
298.075317	341.640259
324.089752	81.15284
342.098419	114.815018
354.137909	948.995117
368.120514	19.625828
400.141937	3847.265137
400.170868	28.244587
401.351532	16.341221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219695
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glemanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
INCHIAUX=AXNGJCOYCMDPQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219695
SCANS=8212
39.011753	58.314934
41.027504	56.924225
42.023304	161.617767
43.0275	73.39254
44.03978	78.278847
44.362118	31.269939
50.006634	104.051735
51.014565	638.837036
52.360664	20.063564
55.047314	35.064514
55.407284	24.797066
56.041977	407.112366
65.034012	475.638245
65.111099	30.503092
67.048592	694.608582
68.043655	58.109318
69.064774	88.459877
70.059845	105.005226
73.131981	32.894287
75.059021	50.740158
75.892471	31.985771
77.034698	8251.405273
77.043297	107.480827
78.917618	41.855083
79.044785	87.274254
79.050423	14077.498047
79.05661	160.052124
79.061523	144.146591
79.476723	30.860714
80.044701	80.32486
82.061592	721.332336
84.077209	236.853424
90.972389	33.433151
91.051514	11894.494141
91.062271	206.053391
91.891602	44.26582
95.047348	304.836548
95.070625	449.071716
96.077873	809.996521
98.093529	437.928955
102.043861	51.668926
103.052307	8284.386719
103.062317	159.923706
104.072807	29.052336
104.933525	51.952461
105.014404	19.699915
105.032707	197.124405
105.043221	230.264328
105.052177	39.535679
105.068291	72462.4375
105.080399	816.013123
105.152519	19.704172
105.224869	18.853516
105.261841	25.080154
105.283653	31.485003
105.315376	25.071377
105.366432	111.662567
105.373009	77.128609
105.55777	22.867527
105.665558	16.140446
105.733696	18.610218
105.845886	17.748482
105.892494	21.84263
106.033783	21.374208
106.164848	32.324791
106.174324	17.951752
106.237427	17.074478
106.821121	28.185797
107.046715	23.397882
109.086235	78.508247
114.089371	46.690636
115.053154	850.073181
117.056435	178.090012
117.068748	2097.419434
119.084846	88.054207
120.081245	57.020584
128.060165	92.656693
129.068604	568.145386
130.064804	58.900517
131.071869	77.846756
132.079697	391.506073
134.095718	2159.923096
134.104858	51.324898
142.078354	83.236069
143.084076	154.265213
144.080597	121.43515
144.088654	39.447781
145.1008	630.712708
146.095032	250.508194
147.09877	59.281982
148.112122	810.486084
155.086365	87.982307
157.099045	71.267807
158.096375	134.698425
160.08168	43.587345
160.112106	1249.949219
169.952423	24.891529
172.112106	147.240906
174.127274	540.855591
186.12796	2244.346436
186.1371	66.483017
204.139511	338.914246
205.137924	32.9715
205.146057	45.456764
250.158554	82.164452
276.176819	77.201996
278.164001	31.740545
278.190552	25803.017578
278.210144	201.121567
278.431244	16.579739
279.584045	16.845015
279.749817	16.458384
279.892883	22.162886
296.200745	4783.958984
296.213715	70.767662
296.22345	74.031868
297.236908	33.37677
298.200684	31.162451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219696
PEPMASS=396.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)
INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219696
SCANS=8213
39.011845	147.532761
41.028099	392.188507
42.023544	1203.144775
43.044659	325.437897
53.030262	71.433304
54.02618	133.325165
55.047115	5010.504395
55.05455	79.860153
55.073666	16.655628
56.04298	268.265259
58.058235	1865.416016
68.044449	205.146698
69.052261	851.763672
70.060371	11644.445312
70.064774	71.608604
70.069733	209.713699
70.075035	20.108868
71.057114	91.399437
71.06797	911.62915
71.073296	78.892593
83.067711	127.005966
83.082222	539.305115
84.077614	1039.077393
95.0849	136.196091
96.078682	566.514221
97.086266	3436.783691
97.097778	23.242022
108.075775	37.474346
110.094589	4332.55127
110.106308	98.44912
111.058273	18.661375
111.115135	48.281952
111.456345	21.445303
112.015739	45.237961
112.036057	167.239227
112.044769	57.984875
112.054863	73.658669
112.073471	82.752228
112.0839	51.3545
112.093887	26.136621
112.099777	134.57338
112.110756	133531.71875
112.123444	2265.466309
112.211334	37.829018
112.243843	39.869778
112.35434	18.292994
112.418259	186.995819
112.42485	136.775299
112.497566	19.712799
112.640968	17.656677
112.684181	28.363352
112.713646	23.411676
112.731941	19.937685
112.744698	18.47435
112.7696	31.407642
112.786575	18.026661
112.801865	18.79232
112.80764	33.270874
112.825333	21.592194
112.850517	30.9918
112.864014	37.732388
112.916428	44.756859
112.933563	11.12684
112.965408	19.891726
112.993698	26.91581
113.014977	22.877375
113.031334	15.082901
113.060455	31.661985
113.106659	225.708694
113.211876	27.28615
113.262627	30.461472
113.270874	34.249958
113.277802	19.31673
113.313034	19.334633
113.32328	24.909307
113.459961	25.885426
113.588051	13.149698
198.035965	72.037094
238.067642	105.67868
240.085037	207.559189
241.084625	92.714165
266.060791	41.933163
267.066284	33.22813
283.090973	745.076111
325.13623	344.948303
326.135559	75.681526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219697
PEPMASS=416.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NNC45-0781 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2
INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219697
SCANS=8214
39.011608	104.255341
39.017956	31.383059
41.015602	135.08873
41.027813	240.327286
42.023891	197.004639
43.031242	487.197876
43.04343	54.982685
44.043976	50.267601
53.03109	61.953583
53.285355	20.669025
55.009453	34.313824
55.046963	2732.397217
56.017208	22.173813
56.033875	47.540524
56.042385	8884.563477
56.110489	28.925432
56.423965	12.394444
57.039257	29.040693
57.059589	10.461636
58.059128	233.242218
62.258415	20.210548
65.032143	120.211685
68.043709	129.141205
69.064743	1726.655518
70.025322	29.439253
70.044846	22.730484
70.052498	32.918903
70.060196	10601.027344
70.069847	117.557358
70.608635	15.364378
72.076363	577.580383
79.050995	56.207699
81.066223	93.162819
84.0774	458.638794
91.051445	6793.425781
91.061218	66.44783
91.778564	10.359243
92.059074	44.245033
92.320259	23.509254
96.078613	987.024292
98.094383	34207.242188
98.102089	119.649635
98.105621	278.258698
98.112694	10.381481
98.189308	10.644895
98.534378	11.426187
98.865707	16.987825
98.920647	31.180731
99.091248	36.814877
100.005409	17.744781
100.703911	14.346401
103.052605	107.872841
104.058784	44.279831
105.031609	57.297653
105.067024	47.173855
115.052971	455.654938
121.063705	173.365891
123.043175	306.410522
141.068893	120.240852
145.061722	31.604918
147.04454	356.389282
178.078278	69.191933
179.084976	53.198193
184.088135	18.901924
192.137985	743.18811
197.059372	157.122864
197.065048	100.252365
197.099899	60.778919
198.064697	55.57489
207.080475	44.946926
211.113663	85.897751
212.116272	35.922867
217.100311	37.509724
223.074341	43.51823
224.083847	112.534218
225.054214	27.01166
225.090958	2069.653809
225.101334	18.550125
225.114441	11.338474
241.085022	205.125824
312.1586	207.601501
345.147308	93.773232
416.221924	12590.102539
416.241211	63.914185
416.26413	46.708626
416.488831	13.223253
417.25351	51.125126
417.261749	24.731672
418.114685	12.123785
418.192566	10.262573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219698
PEPMASS=300.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1
INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219698
SCANS=8215
70.035583	611.741516
84.052757	128.414124
89.035431	171.309631
91.052971	34.368233
98.997688	169.866333
111.077789	49.064495
117.067993	93.457443
122.998405	1493.500366
124.997009	229.540207
132.959778	218.124008
144.389587	39.361145
144.958359	133.367645
151.998383	69.76104
158.890564	58.505318
158.939545	24.064905
158.975967	26100.892578
158.989441	231.02034
159.087357	17.273993
160.05574	38.420673
160.409973	23.142372
160.973145	4038.579834
161.930008	28.482853
162.97377	54.069603
172.955307	881.629822
172.966263	89.978317
174.952835	196.447952
196.027435	66.495796
216.980621	529.955505
218.979416	103.642334
220.030731	68.074524
230.997437	3411.671631
232.994354	605.652161
273.593628	20.447264
300.031006	313.303314
300.054504	38.732346
302.027374	142.632477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219699
PEPMASS=496.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1100318-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1
INCHI=InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)
INCHIAUX=LUUMLYXKTPBTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219699
SCANS=8216
109.063278	54.590492
112.86026	21.707067
118.038864	4106.810547
120.054199	142.529922
123.038765	130.48674
136.050598	268.565521
146.035446	193.265717
178.985733	158.59494
198.08992	855.020325
209.078934	62.738106
224.09285	17216.935547
252.086288	192.677505
253.096191	770.52124
253.103531	48.133236
477.183472	14.928857
496.044403	8487.335938
496.072876	101.971741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219700
PEPMASS=317.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccn2)c1
INCHI=InChI=1S/C17H17ClN2O2/c1-12(2)8-10-22-16-11-13(6-7-14(16)18)20-17(21)15-5-3-4-9-19-15/h3-9,11H,10H2,1-2H3,(H,20,21)
INCHIAUX=VJANJQCCUILZNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219700
SCANS=8217
69.065033	231.504303
78.03009	2737.736572
96.041443	297.39151
98.996948	148.134064
106.026199	254.829803
231.03093	638.943542
249.040543	244.306442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219701
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METOSERPATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4
INCHI=InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3
INCHIAUX=FPGCYQVKNKEGRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219701
SCANS=8218
42.023075	55.49337
44.039421	389.1474
56.043396	150.676376
65.032837	92.536728
67.049454	86.532738
68.045219	72.737297
70.06012	482.802216
71.044456	197.074066
75.039772	324.524353
79.050873	136.605881
80.045288	104.756531
82.062271	107.205635
83.046158	114.531502
85.025482	53.214207
85.061699	70.057343
91.051308	462.840332
93.054939	160.061996
94.06282	771.881775
95.046532	126.673988
97.06208	98.988632
99.040718	55.669983
100.07402	60.726364
101.057861	227.69017
103.053009	87.281799
105.030739	77.489777
105.068535	176.727753
106.064552	345.042969
108.078621	330.236053
109.061821	137.432312
111.041992	254.541565
112.07312	180.748444
115.053078	302.511078
117.068939	264.104156
118.063568	341.078949
119.086571	77.902374
120.079567	197.305664
121.064079	384.638794
124.07515	62.452686
127.053741	66.870193
128.062378	65.793755
129.053055	405.328705
131.07283	1166.900513
131.085052	168.959656
133.065262	201.647842
134.059113	176.863373
135.079941	348.47464
137.098038	65.737564
142.064926	228.372253
143.047165	141.293182
143.07225	1171.409912
144.081024	462.816193
146.060974	107.189102
146.095337	108.438049
147.079926	737.325439
148.087555	94.948288
149.059143	221.193192
151.075974	96.71331
152.106293	148.620422
155.04953	93.231461
157.088821	91.691269
158.061035	73.046013
159.06752	2006.031128
159.07724	99.664185
161.059875	192.247742
162.090988	487.462982
163.076035	115.226456
164.068222	87.998276
164.106201	426.380066
169.08757	53.26799
172.075653	336.768372
174.091354	14964.824219
174.103592	118.083588
175.075562	243.309296
176.11026	69.25946
178.087402	266.698425
185.084167	60.900524
186.090561	306.352448
187.074875	167.556595
188.107864	501.231049
189.080246	95.012711
190.084961	195.422379
192.102142	827.127441
198.093155	274.699097
200.106796	268.562988
204.100143	411.351868
207.100311	216.866196
211.097229	68.648384
212.108231	139.705017
222.114624	405.785889
224.109436	154.02002
224.127884	1333.631958
234.092987	149.166412
236.107513	56.812286
236.128006	1071.618896
237.11322	127.023247
238.122452	178.202484
238.144791	88.897072
242.141434	69.448097
248.107269	68.515533
249.105423	56.842831
251.125885	98.502243
254.140579	468.981842
256.153961	1296.317383
262.1203	135.905884
266.117371	118.761055
268.15448	4366.44873
268.163483	61.033779
274.119659	74.951195
276.137573	148.025558
278.149353	70.882286
288.136902	106.668571
290.119629	82.457237
304.131866	140.955002
306.149963	112.653885
308.129852	68.184349
308.163727	327.365112
316.13562	221.755341
320.161072	133.396286
322.142792	71.428696
322.147797	52.42506
324.155457	74.75576
333.138489	59.307079
333.159546	224.896378
334.139709	73.155479
335.146027	56.524433
336.159302	861.173157
337.196503	80.584137
348.159637	233.711182
348.166718	73.972275
354.170166	62.030003
365.186584	959.056946
366.171844	201.146744
368.184052	516.602051
379.202179	173.779053
380.182922	267.448792
396.203094	57.5774
397.213013	1519.840576
400.213043	188.877014
412.212524	241.707977
427.225067	125.528534
428.219727	65.264168
429.238922	4913.947266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219702
PEPMASS=297.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHDILAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
INCHIAUX=HTMIBDQKFHUPSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219702
SCANS=8219
34.45998	57.61121
39.012775	53.335602
42.023655	571.419861
44.03968	1296.422485
44.042652	85.089592
53.030064	131.892258
55.047039	2007.55835
55.053677	164.527725
56.04237	776.953857
56.046963	55.576767
67.049454	74.695877
70.060204	3200.983887
70.069023	77.961052
71.068199	1203.797729
71.082153	48.514942
77.034744	85.059288
81.054352	48.749821
82.061287	117.813103
83.069435	405.411743
83.075195	68.091156
84.077469	1924.711182
91.052032	98.659866
96.079048	440.561249
98.094276	9759.146484
98.104469	45.7131
99.092705	93.130188
103.054337	40.433601
105.06694	87.525665
109.008553	372.44165
115.053078	65.838158
136.020844	226.140259
151.054413	171.525665
166.066177	62.298309
167.071609	606.618286
178.065125	350.629333
179.072601	940.167053
180.080399	5572.883301
180.0914	194.676208
180.098709	93.585747
185.041595	27.748556
198.037369	82.796608
199.045746	1677.540161
200.041031	148.282394
204.076279	112.917587
204.081619	312.00946
211.045685	52.022987
212.052887	6906.742676
212.065628	63.852844
212.07135	26.813393
212.121704	25.710611
212.921494	19.314728
213.049591	64.477219
213.49498	16.453068
214.069458	274.217651
218.095413	413.01651
223.04454	1433.813721
223.052414	125.258545
224.064133	51.137505
232.11113	279.860901
234.125992	301.920166
236.053192	3234.287109
236.071304	24.120323
237.060226	6365.126465
237.075439	51.777557
237.083527	10.613356
237.090744	50.137733
238.067566	131.790054
239.057678	119.358139
249.057266	74.772301
251.073944	366.35141
264.087799	86.298271
266.100189	4403.865723
266.121979	53.815224
297.141205	887.782654
297.150238	134.555939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219703
PEPMASS=279.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gualenic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1
INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219703
SCANS=8220
41.027843	87.190826
77.034157	119.556953
79.050552	85.825554
88.88237	18.103443
129.068893	126.114983
141.069397	153.317215
143.082458	72.071838
153.070709	569.947021
155.085999	209.549805
167.086288	122.84845
168.091949	488.943146
183.116928	1538.312866
197.133057	103.799156
198.140778	2382.845459
201.047287	150.528946
279.091187	94.736259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219704
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163196 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C19H29NO2/c1-2-9-20-12-16(21)13-22-19-6-4-3-5-17(19)18-11-14-7-8-15(18)10-14/h3-6,14-16,18,20-21H,2,7-13H2,1H3
INCHIAUX=YRMWSCZGZCAHJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219704
SCANS=8221
44.040314	110.684341
56.041691	88.754486
72.07621	594.935059
91.050301	81.815239
95.082047	348.022339
116.106339	262.360138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219705
PEPMASS=524.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219705
SCANS=8222
43.008373	488.477478
57.063713	165.627411
66.029236	369.202545
67.048576	1023.060669
69.028915	491.810394
69.064629	948.863342
77.035553	221.607315
79.05027	1093.104004
81.066696	773.057495
83.082649	603.25
85.062141	687.311707
93.067276	918.144287
94.026306	6780.165527
95.0467	1378.640991
95.066154	121.266876
95.08252	1150.251221
97.061981	427.324341
105.068748	556.797791
106.064133	1254.991455
107.084526	1737.463013
109.063339	1925.123169
109.099937	1207.659058
111.079185	207.973862
113.058388	311.147095
113.07383	127.169212
119.084259	966.222595
121.100243	1485.7771
122.059364	311.664764
123.044899	242.177246
123.079422	2088.175049
123.11702	99.093651
124.073639	206.979904
125.059875	186.794601
131.084625	166.631424
132.042984	722.66394
133.101257	592.826782
135.079514	1278.531494
135.116577	286.495575
137.070709	193.189316
137.096222	2968.845703
139.111893	274.764465
146.095825	260.718048
147.115448	390.926697
148.039246	139.450165
148.061661	97.368568
149.130417	405.919586
157.100327	274.951752
158.095276	593.050598
159.116745	1308.555786
160.074646	208.069534
161.070404	1130.639893
163.08757	704.25
163.111771	714.954956
164.070007	158.342438
165.090439	177.163177
165.127213	779.013245
171.114502	112.452171
173.132309	139.559891
174.091537	422.395111
175.111847	1222.913574
177.127823	667.10675
187.149109	370.203369
189.065613	3357.983887
189.16507	174.611328
191.082489	284.78656
201.064636	113.274918
202.086838	336.603302
203.144684	296.959808
204.084625	115.358521
205.16037	269.444122
207.076431	218.107727
214.113129	94.368568
214.122009	140.334396
215.119385	521.235168
215.147003	186.989944
218.066742	102.547829
223.168198	210.692917
229.097366	319.579163
229.133621	528.094849
231.137894	316.575134
231.1492	104.725082
233.154358	1177.269043
241.098282	518.183289
245.092178	526.288147
255.112656	700.363708
255.124176	120.3545
257.129211	679.442139
260.165436	280.520813
273.124817	168.706985
275.140076	363.471436
281.093079	137.529739
282.186981	218.88826
283.107758	1025.656616
287.175568	315.060028
300.196442	1259.77356
301.118652	2524.215576
301.13504	147.531754
307.147003	182.515671
308.164673	143.498398
309.170349	149.704987
311.136383	476.836182
311.172272	168.531754
313.155243	793.69812
318.20639	998.638916
325.154419	1638.759766
325.19104	442.147003
327.173065	108.68409
327.205536	103.378624
339.202118	202.770981
355.200836	644.302246
357.217712	1109.846069
365.185883	2578.937744
369.254242	235.05632
375.20874	608.032715
377.223572	897.325562
383.197083	3882.691895
385.192688	482.092163
393.217255	3027.082764
395.23288	4049.945312
401.208252	1148.991089
403.203094	1114.293335
411.227173	472.140991
413.240051	1132.36145
421.212433	4045.100098
439.221588	1648.837036
444.263397	384.581665
452.231476	683.207703
460.260864	413.202026
462.272675	558.764526
470.246521	1593.724854
480.285736	180.545822
488.254639	4456.687988
506.26593	2657.906006
524.271912	683.84668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219706
PEPMASS=546.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
INCHIAUX=HIYAVKIYRIFSCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219706
SCANS=8223
20.669052	11.0
35.504036	11.0
60.907703	11.0
73.627899	11.0
79.610626	11.0
94.027168	182.0
129.78331	11.0
147.971848	11.0
164.081161	62.0
223.173233	51.0
256.163116	11.0
300.158905	92.0
339.158661	59.0
340.189056	487.985413
340.196869	127.014587
374.160278	11.0
379.19986	396.0
383.160736	90.0
407.081665	11.0
407.2211	11.0
423.19104	575.1875
424.289246	128.0
453.229462	118.0
455.962006	12.0
463.397125	11.0
501.063171	50.0
501.316315	113.0
502.264008	952.903992
503.86554	22.0
529.23999	112.0
546.261536	3478.24585
546.303101	68.0
548.589661	37.347828
548.960449	23.0
549.460999	23.0
564.823303	11.0
582.184692	11.0
600.97876	11.0
923.91626	11.0
942.974854	11.0
957.945679	11.0
1014.42041	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219707
PEPMASS=344.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMETHYLCOLCHICINIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(N)c1cc(=O)c(O)ccc1-2
INCHI=InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)
INCHIAUX=IRVWPZRYDQROLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219707
SCANS=8224
44.072163	82.992584
129.403564	12.038013
133.052963	153.960846
147.06897	41.730343
164.070267	40.681576
165.07399	67.046928
167.067886	51.627785
222.110855	35.422672
252.073441	13.060149
253.084747	12.351517
263.067566	11.767753
264.099426	73.908577
273.072815	12.134007
281.080017	55.884556
283.116211	50.610535
283.119781	26.59145
284.10318	27.585346
286.081573	59.516533
294.114502	40.476353
296.092407	73.397263
296.10257	110.426262
297.066132	96.632797
297.079712	54.303257
301.106781	23.081923
312.100708	93.156113
314.102509	132.901749
328.112396	41.969105
466.760406	11.25421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219708
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glemanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2
INCHIAUX=AXNGJCOYCMDPQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219708
SCANS=8225
51.043777	308.637573
55.073227	111.289139
65.055115	400.770905
67.070282	652.869141
69.085205	71.073502
72.455231	92.778008
77.051826	8453.81543
77.05864	223.950195
79.066895	11478.813477
79.076591	84.661728
79.083923	36.648396
81.082436	69.842499
82.076965	558.750183
84.092285	82.454491
91.063789	11261.541992
91.070831	118.736671
91.973404	32.781422
95.057175	319.003265
96.08979	1380.526611
98.105721	325.189575
103.061386	7014.992188
104.06942	418.291107
104.943863	62.14267
104.977333	18.057224
105.026756	53.284618
105.040726	132.100861
105.051445	93.699097
105.076607	61366.769531
105.088463	902.228333
105.165276	26.288433
105.373787	91.029076
105.380234	41.849743
105.776344	21.454681
105.798454	28.404697
105.814262	24.746023
105.838516	11.141896
106.001617	29.124428
106.050262	14.170537
106.065666	32.984722
106.296844	12.010287
115.058838	773.30835
117.074554	1972.860107
117.088219	80.732574
128.064575	322.235199
129.073639	434.082153
132.079071	99.307701
134.099075	1368.859741
142.079422	232.388443
143.087753	72.833214
145.08876	92.67453
145.101379	240.783478
146.096268	530.740784
146.106461	93.545845
148.112869	704.178589
157.102005	100.620277
160.111435	1659.230225
174.126297	755.375427
186.125763	2140.25708
204.134674	226.856918
250.151733	69.577538
276.172455	77.131897
278.18927	26163.226562
278.201904	136.667145
278.21405	114.81823
278.298309	33.425827
278.673126	13.338591
279.205017	246.521667
296.200745	2978.216064
296.212952	109.581161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219709
PEPMASS=429.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METOSERPATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4
INCHI=InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3
INCHIAUX=FPGCYQVKNKEGRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219709
SCANS=8226
44.072601	91.5765
56.068913	101.666893
67.070496	50.884941
71.068108	55.395172
75.057671	72.843803
80.063072	64.867981
91.062904	129.648453
93.079811	27.590725
94.073769	158.933502
95.057785	92.4767
97.072945	182.464569
105.0756	115.307915
107.080261	78.326088
108.087509	220.85434
109.069839	47.086029
115.081062	76.928452
117.075554	90.112534
118.068665	55.675503
120.085594	147.81842
121.06987	34.80032
123.08049	63.482418
130.067825	155.326324
131.069595	39.022854
131.075775	373.513794
131.087265	109.209053
135.0448	90.233574
142.06601	100.468437
143.074448	366.294098
147.079483	179.141403
150.093628	117.532608
153.087524	36.838905
158.062424	51.372131
159.067474	815.236572
159.081787	45.354061
162.088547	163.796173
164.101318	71.649582
172.073776	108.086418
174.089706	5297.965332
175.074524	84.653427
176.106842	34.933777
178.084839	23.247511
185.078903	34.62278
186.08786	61.867954
187.095459	156.698761
190.082031	37.977062
192.099442	431.674927
193.082352	52.193325
200.102051	239.755371
204.101593	162.057404
204.111099	55.271568
219.096939	33.324291
222.109818	160.018158
224.122894	345.21521
236.102127	36.606422
236.122192	259.32962
236.130417	156.617035
248.105667	60.994686
254.13356	148.016647
256.1539	560.780151
268.151398	1830.524536
276.135406	113.707718
288.138184	54.534676
290.151001	48.299225
308.157196	68.002708
308.165192	244.933929
310.141876	37.917747
333.157288	26.070412
334.148376	83.370171
336.161774	402.731049
348.162994	157.60788
354.173828	16.123854
365.189972	166.31575
366.173767	191.582184
368.189056	236.339691
379.210327	116.838646
380.186798	113.595345
386.199402	25.906717
397.217285	585.606323
429.243713	2121.405029
429.365906	14.10674
430.249878	61.20451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219710
PEPMASS=279.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gualenic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1
INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219710
SCANS=8227
55.07428	144.381577
128.06575	65.433052
141.07077	80.124367
152.060257	96.791039
153.070984	332.058624
155.087616	153.417496
168.093506	154.867432
183.115723	1561.071289
198.139221	1544.440186
199.144745	52.413811
201.045731	54.399612
279.093842	152.866791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219711
PEPMASS=396.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
INCHI=InChI=1S/C23H29N3OS/c1-3-12-24-23(27)18-10-11-22-20(15-18)26(17(2)16-25-13-6-7-14-25)19-8-4-5-9-21(19)28-22/h4-5,8-11,15,17H,3,6-7,12-14,16H2,1-2H3,(H,24,27)
INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219711
SCANS=8228
39.048172	159.753555
41.062931	106.093384
42.05769	1185.623413
43.07785	306.66745
55.074104	3100.032227
55.080891	120.172539
56.06823	113.247932
57.087719	15.417099
58.084003	1085.192749
68.065155	64.537811
69.074005	278.288788
70.080307	8394.782227
71.087517	1093.885742
82.077522	60.677727
83.09697	441.624908
84.092346	669.445129
95.092995	15.83361
96.089806	413.755554
96.133949	21.872957
97.097244	2024.03125
110.10231	3167.189453
111.973518	55.503063
112.054756	76.033432
112.117683	81327.421875
112.130524	958.767883
112.136566	84.088943
112.269058	17.906366
112.425514	134.800217
112.432175	68.124313
112.649124	16.048969
112.68528	34.470917
112.874657	23.532227
113.095825	14.330896
113.112495	167.380615
113.200829	31.453127
113.221687	21.240221
113.254723	26.071886
113.85247	23.060152
207.102005	47.554935
212.050613	61.515835
226.031357	63.095692
227.032669	62.343254
240.082397	224.749542
283.091064	768.885742
284.088318	25.809082
325.139526	298.995667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219712
PEPMASS=416.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NNC45-0781 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2
INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219712
SCANS=8229
39.048077	66.863838
41.04969	95.146057
41.062977	387.922455
41.261974	31.315039
42.057728	110.858231
43.065166	386.981598
53.059093	75.357277
54.056297	92.770363
55.073959	2005.670898
56.068897	5668.316895
58.0849	12.434338
69.08535	976.407532
70.080307	7509.621094
70.08699	181.739548
70.092339	60.694954
71.087868	3215.11084
71.096214	154.858994
71.101662	61.049999
72.095535	366.528717
79.066856	77.254868
84.092438	385.601624
91.063927	4839.862793
91.069855	121.701599
93.078491	101.416931
94.074402	33.056568
95.061974	26.281874
96.089523	707.689148
97.987144	26.327854
98.082726	29.431959
98.104675	21502.884766
98.113693	204.3423
98.118759	131.175293
98.135536	10.312458
98.808792	23.166843
99.323547	17.821428
105.039352	75.388031
115.058891	283.778046
121.066956	114.334396
123.048904	125.244904
133.067581	77.099983
141.069656	115.05265
147.046127	150.284409
192.137131	831.864807
197.058151	228.581711
197.09346	83.628578
199.070938	69.957191
211.111084	51.595348
224.082062	180.106827
225.080597	44.133297
225.088654	1367.007202
235.110092	27.897532
241.085144	101.233917
242.084915	63.248848
312.156036	28.360376
312.162384	262.315002
416.197601	40.556175
416.226471	9232.422852
416.249695	177.557358
416.265106	41.59914
416.287323	27.102451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219713
PEPMASS=300.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1
INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219713
SCANS=8230
39.048279	56.93343
70.054649	299.993713
89.048477	156.142853
99.008247	382.31308
123.003296	982.277832
124.999222	88.542831
152.002029	43.473228
158.933868	44.467358
158.976059	21845.578125
158.989746	173.26416
160.373871	29.133076
160.972488	2570.966553
172.953598	845.651672
172.965927	69.831154
174.950745	126.773911
200.111099	45.65723
216.97937	697.090393
218.977051	45.598728
230.995926	2460.313721
232.994736	370.276154
300.029022	378.169312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219714
PEPMASS=496.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1100318-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1
INCHI=InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)
INCHIAUX=LUUMLYXKTPBTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219714
SCANS=8231
118.044678	1382.663086
146.033951	94.499275
198.088684	277.016663
224.037247	11.639241
224.054245	25.917297
224.09053	6145.404785
224.108063	116.469337
224.236847	30.722368
225.084625	108.093735
252.08548	86.672424
253.092514	397.868896
285.041138	34.237957
496.028625	168.896851
496.048126	4839.520996
496.068726	65.70668
497.05661	221.949661
498.045471	1133.026855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219715
PEPMASS=297.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHDILAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
INCHIAUX=HTMIBDQKFHUPSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219715
SCANS=8232
39.048279	44.83506
42.057682	521.950134
44.072578	1178.526855
53.058758	163.028595
55.073929	7051.938477
55.078999	28.047224
56.068947	142.542328
67.070694	119.793793
69.086128	290.137115
70.080421	6062.754395
82.076424	307.917877
83.085159	1053.750366
96.088951	364.127167
98.104942	11803.024414
98.113266	222.271454
155.071747	46.765591
166.065109	93.736778
167.071777	341.945709
178.063873	23.180803
179.070465	66.819328
180.07811	401.534943
180.086777	21.723839
198.032684	93.673019
199.042053	1856.823364
204.080475	74.939522
212.043945	50.611698
212.051239	805.612
214.067429	44.933273
224.04863	110.932747
232.110519	62.132824
236.047485	74.137596
236.055374	68.197502
237.05809	807.057068
251.074356	125.813614
266.099152	955.365662
282.050079	25.365997
297.141815	847.333313
297.152161	121.289551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219716
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163196 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C19H29NO2/c1-2-9-20-12-16(21)13-22-19-6-4-3-5-17(19)18-11-14-7-8-15(18)10-14/h3-6,14-16,18,20-21H,2,7-13H2,1H3
INCHIAUX=YRMWSCZGZCAHJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219716
SCANS=8233
35.637463	17.651886
39.047802	81.772346
41.06287	346.366333
42.058475	29.389477
43.077705	516.255188
43.081146	45.799477
44.072449	649.202393
55.073799	347.357758
56.068962	1459.707153
56.075302	18.433329
57.051662	18.975306
58.083927	503.888458
60.099869	40.642986
65.054855	198.284424
67.070389	1569.86084
67.080132	34.560738
70.08036	279.859863
72.095413	4038.751221
72.103531	30.861906
73.091003	28.967896
74.073906	279.638275
77.052086	229.333923
79.067238	166.936874
81.082047	119.143021
84.092575	56.038265
91.058075	13.880511
91.063889	2722.760986
91.073029	46.5448
93.07917	787.750793
95.094505	2766.082275
95.102493	26.357195
98.094589	31.214256
98.104774	2082.732422
98.112465	12.568051
100.1194	591.973022
100.127686	40.843418
103.061897	76.097778
105.051102	40.306839
105.0765	247.750153
107.057274	62.705856
109.069557	85.521347
115.059761	11.046126
116.111687	3044.654297
116.119064	17.322704
117.075432	138.789581
119.053818	39.889778
119.064987	43.307472
119.089798	453.018127
121.069023	1067.039429
121.076637	70.60878
127.057693	38.215412
129.073837	92.481766
132.055466	28.93606
133.061539	48.789463
133.066696	114.02639
135.083328	86.520584
141.070358	25.535843
143.086945	43.447392
144.059189	22.25355
146.071152	31.387529
147.077866	14.797255
147.081375	457.815857
147.08548	16.737608
157.065826	21.838343
159.080475	22.072966
162.098816	13.819701
192.13652	130.438583
195.115417	12.095165
201.125702	153.80188
210.146683	329.946167
227.133896	53.240364
227.141556	589.270874
228.138855	28.951855
286.217255	95.814781
304.215546	56.386353
304.2276	2449.884766
304.241394	26.113598
305.225311	10.895379
305.246063	30.246813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219717
PEPMASS=524.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c(C(=O)O)c2c(cc1)oc(CC1OC3(CCC1C)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC3C)n2
INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
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PUBMED=N/A
SUBMITUSER=jzemlin
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219717
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355.20401	657.327026
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377.223511	707.02002
383.200348	4428.808594
393.221588	4300.521973
395.23703	3722.555908
401.212189	1344.313843
403.206238	1024.027222
411.232544	772.896606
413.248566	1135.509644
421.216949	4407.731934
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452.240051	229.638351
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460.262329	407.975586
462.279083	1181.08728
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480.289642	543.561462
488.257233	5894.744629
506.266876	4254.836914
524.277466	876.017212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219718
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glemanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)C1CCN(CCc2ccccc2)CC1
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INCHIAUX=AXNGJCOYCMDPQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219718
SCANS=8235
39.009445	210.430466
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279.924774	19.264467
280.232971	35.301098
296.201141	4345.986328
296.21933	58.644398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219719
PEPMASS=429.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METOSERPATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC)C1OC)c1c(cc(OC)cc1)[nH]4
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INCHIAUX=FPGCYQVKNKEGRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219719
SCANS=8236
41.026558	93.597473
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204.102524	441.688354
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236.130524	525.529114
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250.124817	86.332588
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256.154846	776.219971
262.120758	83.663338
268.145081	441.590637
268.155457	2483.169678
294.146271	65.743896
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308.128021	129.455597
316.132202	63.677937
320.166229	79.237251
336.156311	190.503326
337.191437	77.46389
348.162079	276.921021
354.166534	84.510292
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366.175049	84.478287
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380.187561	259.677979
397.200073	30.833065
397.212158	1148.748413
412.213226	83.792007
429.237701	3167.969971
430.236603	19.302963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219720
PEPMASS=396.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)c1cc2c(cc1)Sc1ccccc1N2C(C)CN1CCCC1
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INCHIAUX=KXMAIWXPZGQNCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219720
SCANS=8237
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198.033279	119.332657
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240.08371	188.676208
266.064087	159.803101
283.088348	696.9953
325.137482	276.354004
326.137177	89.720474
396.211884	41.840622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219721
PEPMASS=416.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NNC45-0781 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
INCHI=InChI=1S/C27H29NO3/c29-22-10-13-24-26(18-22)31-19-25(20-6-2-1-3-7-20)27(24)21-8-11-23(12-9-21)30-17-16-28-14-4-5-15-28/h1-3,6-13,18,25,27,29H,4-5,14-17,19H2
INCHIAUX=FEVZKAOFFCUDLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219721
SCANS=8238
39.009869	47.71603
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42.022625	188.414429
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312.156799	288.421265
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417.797333	10.927094
418.1409	15.659785
418.223724	70.528625
418.966217	25.914045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219722
PEPMASS=300.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZACONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C2(Cn3cncn3)OCCO2)cc1
INCHI=InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
INCHIAUX=AKNQMEBLVAMSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219722
SCANS=8239
70.034454	892.033569
80.943939	21.138662
89.035591	552.467346
98.998123	209.597321
108.980919	40.820679
117.070137	86.002609
122.998405	2264.421631
127.997993	23.42297
132.95871	139.256851
152.00116	85.141968
158.97612	36403.578125
158.995239	57.150177
159.004562	38.915672
159.864349	21.993399
159.892441	48.759319
160.356033	30.019289
160.564545	36.35923
160.973419	5292.294434
162.970871	74.01915
172.956299	1637.790405
172.966888	96.646935
174.952011	184.208099
196.030121	147.541687
198.0242	40.249535
216.981934	564.171326
218.980438	186.708313
230.997437	4278.812012
231.010971	30.155949
300.021393	52.149296
300.03125	794.557068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219723
PEPMASS=496.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1100318-47-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NS(=O)(=O)c2cc(C(F)(F)F)c(Cl)cc2)c(C(=O)c2c3cc[nH]c3ncn2)nc1
INCHI=InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)
INCHIAUX=LUUMLYXKTPBTQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219723
SCANS=8240
64.013062	81.752007
80.045654	76.541283
91.025658	57.634712
107.045509	88.605034
107.0597	198.435516
118.039017	4238.057617
119.035172	167.587601
119.048004	480.425629
136.048691	146.646683
146.033463	234.064636
164.048752	113.92334
197.083786	64.13002
198.089691	747.168091
224.093445	18450.023438
224.110657	119.779312
225.822083	29.298477
226.104828	237.300995
226.955582	129.602173
236.096954	40.622814
238.08223	169.603241
253.095856	1351.905273
254.101898	48.883656
456.03244	175.590866
476.043427	90.833427
496.027283	463.115631
496.045929	11367.157227
497.026367	24.384346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219724
PEPMASS=317.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2ccccn2)c1
INCHI=InChI=1S/C17H17ClN2O2/c1-12(2)8-10-22-16-11-13(6-7-14(16)18)20-17(21)15-5-3-4-9-19-15/h3-9,11H,10H2,1-2H3,(H,20,21)
INCHIAUX=VJANJQCCUILZNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219724
SCANS=8241
78.03009	10916.456055
78.041176	41.995373
92.046837	244.007706
96.042786	1144.536133
106.02758	2324.711182
226.076233	107.773643
231.032532	1340.453125
249.041977	721.551758
261.042816	1641.6073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219725
PEPMASS=777.854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iopamidol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)
INCHIAUX=XQZXYNRDCRIARQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219725
SCANS=8242
74.055328	436.834015
386.985535	603.475342
513.864441	23.361525
531.899292	738.806213
540.873657	85.622353
542.883606	212.700317
558.885254	1672.936279
686.792419	246.042526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219726
PEPMASS=344.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMETHYLCOLCHICINIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(N)c1cc(=O)c(O)ccc1-2
INCHI=InChI=1S/C19H21NO5/c1-23-16-8-10-4-6-13(20)12-9-15(22)14(21)7-5-11(12)17(10)19(25-3)18(16)24-2/h5,7-9,13H,4,6,20H2,1-3H3,(H,21,22)
INCHIAUX=IRVWPZRYDQROLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219726
SCANS=8243
56.042698	66.209915
123.04364	64.71273
134.057098	79.041687
146.032959	32.947094
147.044785	100.181183
198.066193	48.232159
237.055786	57.285702
255.102722	21.710428
257.071686	73.513374
265.084259	93.152695
266.09491	55.894917
278.091003	41.146236
281.081207	117.920799
281.103027	113.550613
286.110016	271.40094
287.089142	44.037743
287.09436	46.355309
288.099304	110.550316
295.0979	40.747444
296.090179	36.8176
296.102966	223.17482
297.074341	151.400085
301.106934	79.440399
310.109741	47.025517
312.099487	111.180603
314.102051	174.254364
315.120514	55.269733
328.117798	120.68853
344.151642	121.428848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219727
PEPMASS=279.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gualenic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2cc(C(C)C)ccc(C)c-2c(S(=O)(=O)O)c1
INCHI=InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9H,1-4H3,(H,16,17,18)
INCHIAUX=VIZXMHCBZLGUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219727
SCANS=8244
77.034439	90.313614
128.058594	41.356293
141.070114	69.679939
142.078232	120.145332
153.069	222.870255
155.082565	37.981743
155.086731	259.515625
167.086655	61.980927
168.092972	495.776947
183.117676	1650.324829
198.140167	1709.551025
201.047592	27.877171
279.088043	24.854774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219728
PEPMASS=297.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHDILAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
INCHI=InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
INCHIAUX=HTMIBDQKFHUPSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219728
SCANS=8245
42.021744	748.129028
44.038208	960.485229
55.046345	1856.710815
55.050301	94.780441
56.04147	600.791382
65.031876	32.906071
67.04969	116.993782
69.064537	288.4133
70.060135	3081.737061
70.070946	24.312204
77.034592	115.204659
81.05378	51.734516
82.062103	189.672058
84.077652	2029.786011
84.085617	30.880686
91.051834	154.490433
96.07843	578.245178
98.094414	9672.917969
98.103745	33.349216
105.067627	66.600174
109.007889	125.404999
116.060242	47.729168
129.067032	168.640839
136.021606	126.386688
143.087708	28.98715
151.053818	191.874649
167.074234	465.226196
170.059052	57.453724
171.027161	40.178486
172.033813	42.942635
178.065674	228.762589
179.073227	786.706787
180.080536	5603.986328
180.089752	55.182514
180.096664	110.367996
184.031662	54.278439
198.036423	61.799427
199.045563	2299.518066
204.081573	396.2211
212.052917	6976.650391
214.069092	212.00679
218.097519	406.933472
223.045105	1300.448242
225.058502	68.564133
232.111465	76.137482
233.110367	118.481163
233.121674	375.34903
236.051773	2350.107422
236.073425	58.801666
237.060135	7429.365723
237.087692	21.102417
237.736572	16.704802
240.085236	40.899162
250.072266	38.110565
251.074509	383.624207
265.091614	24.734451
266.100159	3936.655762
266.114258	15.314291
267.122467	25.593151
297.143585	876.022034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219729
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163196 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C19H29NO2/c1-2-9-20-12-16(21)13-22-19-6-4-3-5-17(19)18-11-14-7-8-15(18)10-14/h3-6,14-16,18,20-21H,2,7-13H2,1H3
INCHIAUX=YRMWSCZGZCAHJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219729
SCANS=8246
38.001595	39.9277
39.009354	190.388657
41.026085	538.171265
42.02142	60.627716
43.042461	570.546265
44.037994	634.339233
44.042374	37.388771
51.014145	30.397812
53.030018	43.954655
55.046291	590.892517
56.041718	2016.523682
56.05109	64.954948
57.026173	81.395386
58.057426	431.815002
60.074329	35.040554
65.032555	263.793243
67.0308	42.859802
67.04863	2320.142822
69.063866	54.93528
70.060005	429.087555
70.069633	12.649233
72.076096	6056.716797
72.084282	62.2286
73.073227	58.108227
73.082703	22.328083
74.05529	343.63739
77.034599	325.016174
79.050781	175.560028
81.065956	65.307053
83.06884	29.587469
84.078712	27.606222
86.092422	99.00486
91.051582	3648.561523
91.0588	71.300499
91.065445	42.220806
93.067505	1067.690674
95.083321	4183.981934
95.088875	113.126923
98.094582	2985.185303
98.104874	35.870205
100.110451	730.846191
103.055428	29.719795
105.067833	369.562073
107.047523	141.032272
109.062675	115.644867
115.052818	72.996529
116.105881	4270.175293
116.116913	89.073631
117.06752	126.367218
117.070656	25.341997
119.048119	33.168888
119.059433	99.067513
119.08474	548.424072
119.091385	17.421843
121.063896	1837.228882
128.061615	33.775677
129.070709	87.477882
131.04776	51.53083
133.06485	193.929138
135.080429	49.288109
141.06929	102.720016
144.057114	73.23336
147.080444	919.312622
157.066299	15.118793
158.071396	35.605743
159.081406	62.262245
161.097046	125.947426
171.077682	24.490894
183.113174	73.762863
183.119553	60.837067
186.103531	44.128567
192.139359	197.452255
199.114105	44.325222
201.125961	178.070389
208.132446	29.259129
210.149078	589.53302
227.143784	828.121094
286.214539	129.600113
304.227173	3368.600586
304.232941	22.429689
304.243835	13.911241
304.250092	15.302589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219730
PEPMASS=505.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amenamevir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1
INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219730
SCANS=8247
107.084511	98.0
497.305664	94.0
505.14682	116.0
514.708435	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219731
PEPMASS=615.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163004 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccccc3OC)cc(C(=O)NC(C)(C)C)cc2)cc1F
INCHI=InChI=1S/C28H30ClFN2O7S/c1-6-38-26(33)15-18-13-19(29)24(16-20(18)30)39-22-12-11-17(27(34)31-28(2,3)4)14-21(22)32-40(35,36)25-10-8-7-9-23(25)37-5/h7-14,16,32H,6,15H2,1-5H3,(H,31,34)
INCHIAUX=FEZYPXFAUJADME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219731
SCANS=8248
107.085693	92.967346
123.078896	163.1306
445.13147	152.738388
446.118622	323.555054
559.073792	437.708679
561.072815	109.199249
615.133118	6050.611816
617.371521	54.137295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219732
PEPMASS=593.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccccc3OC)cc(C(=O)NC(C)(C)C)cc2)cc1F
INCHI=InChI=1S/C28H30ClFN2O7S/c1-6-38-26(33)15-18-13-19(29)24(16-20(18)30)39-22-12-11-17(27(34)31-28(2,3)4)14-21(22)32-40(35,36)25-10-8-7-9-23(25)37-5/h7-14,16,32H,6,15H2,1-5H3,(H,31,34)
INCHIAUX=FEZYPXFAUJADME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219732
SCANS=8249
51.014034	165.300964
57.06216	553.565491
67.047913	77.302139
69.065269	48.414196
76.982437	69.753189
77.018105	60.035969
77.034683	16047.980469
77.045296	290.306702
78.94989	69.757561
79.050468	12878.609375
79.062172	184.634888
91.051834	66.552063
92.046059	44.876114
93.051857	22.868214
95.047134	3237.339355
97.063026	75.877609
103.051125	58.883175
105.043518	1462.196289
107.047318	790.489319
118.051903	342.056946
118.063736	883.220642
120.079437	1624.570312
123.043274	6967.370605
125.004448	70.21125
131.058365	61.024536
133.03891	916.94519
137.095352	82.42041
140.999756	91.210007
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520.063416	3682.890869
521.049255	92.192131
521.069824	458.147186
522.081543	72.174416
538.087158	64.39724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219733
PEPMASS=524.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016219733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219733
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488.25473	8984.847656
506.265411	6096.851074
524.277283	1380.343262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219734
PEPMASS=445.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219734
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219735
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219735
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016219736
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188.070343	738.746704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219737
PEPMASS=377.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI 89406 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
INCHI=InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)
INCHIAUX=HTLWRKRZKFAAAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219737
SCANS=8254
27.017536	11.0
32.67783	11.0
34.957226	20.0
47.463516	20.0
66.739334	11.0
79.015427	11.0
102.136765	11.0
111.929008	11.0
133.271072	11.0
198.853607	11.0
211.22142	11.0
258.120178	87.0
290.419189	11.0
308.805511	11.0
310.032166	11.0
310.58551	11.0
311.183655	11.0
333.008881	11.0
337.783569	11.0
391.416656	11.0
425.733612	11.0
500.251434	11.0
533.933044	11.0
541.625366	11.0
578.854614	11.0
581.699707	11.0
604.07843	11.0
627.052551	11.0
641.863892	11.0
678.208008	11.0
733.81781	11.0
737.651917	11.0
769.102722	20.0
784.000916	11.0
902.263977	11.0
1002.662842	11.0
1217.241821	11.0
1237.446411	11.0
1252.475586	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219738
PEPMASS=355.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI 89406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
INCHI=InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)
INCHIAUX=HTLWRKRZKFAAAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219738
SCANS=8255
41.037834	77.142548
42.033863	1929.927368
43.054501	48.632786
44.049484	26439.791016
44.057011	345.958771
45.046608	163.336334
51.023846	109.920456
53.039017	72.245453
54.034027	334.332947
54.221058	10.047196
55.054298	1322.564819
56.049198	12197.048828
57.034019	238.172867
58.065193	491.040314
65.037926	732.758057
65.043587	86.519295
67.041275	587.598572
70.028633	2712.738281
70.06469	784.302002
72.044044	131.426376
72.080101	388.133453
73.073799	54.474827
74.059898	1263.544922
77.038368	8099.982422
77.048141	47.741768
79.054115	71.745865
80.04908	2579.640869
80.057098	61.874008
82.064461	6519.144043
84.080772	874.038696
86.05986	1218.795532
87.055428	419.701691
92.049263	11331.729492
92.6717	56.112045
93.068832	142.651794
94.064903	1460.608032
95.049957	324.915009
98.060844	131.378799
99.055191	17858.705078
99.067284	196.320663
99.09214	239.794754
99.441536	20.269238
100.039383	449.265472
100.075432	1990.132446
102.033966	165.087097
103.053955	1439.819702
104.048767	1696.333618
105.032516	207.089615
105.045372	144.747757
105.069687	322.913879
115.053795	194.708389
116.050568	34.756798
117.070297	132.907211
119.050423	85.726303
119.059639	848.398132
119.072578	26.896906
120.044312	13095.013672
120.057655	171.008514
120.0812	261.913055
120.874634	32.084927
121.028381	3144.029785
122.060272	170.093689
125.070679	9081.073242
126.054474	273.267944
130.039078	544.091003
130.06488	2276.527588
131.045975	239.235153
132.044052	3395.487793
134.060745	323.364471
140.048782	165.675659
142.066849	123.821526
143.081024	1308.633057
145.074234	48.170849
146.059479	466.831543
146.08429	83.394905
147.044205	119.432388
147.063797	79.040794
148.074127	221.518082
150.055267	294.53299
158.059875	2012.109009
159.043823	370.554779
160.075424	163.961884
162.744125	21.022196
162.99147	80.506866
163.086868	109566.953125
163.102402	2102.372803
163.457901	252.533554
163.465881	231.31395
163.723358	27.243208
163.886765	39.80022
163.904968	94.550682
163.93631	61.558289
164.010071	51.377892
164.037018	15.800347
164.070145	345.637634
164.081314	198.49704
164.321594	12.925756
164.638184	45.557339
164.826813	20.616804
165.25769	18.960419
171.091537	355.925201
172.07341	113.627541
174.090622	175.83783
175.086563	1421.01416
176.069763	350.582428
193.097061	7031.703125
193.115051	45.514935
201.101578	980.299744
219.112686	28527.333984
219.131256	54.15733
220.17514	11.637144
220.198761	52.420673
221.049286	13.718745
221.109314	75.782188
236.139221	5546.495117
244.108139	837.112976
244.132401	43.289387
245.093781	363.20047
262.118835	1038.711548
338.148132	96.09285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219739
PEPMASS=301.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIAUX=MWGWTOPCKLQYEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219739
SCANS=8256
51.023136	110.067963
74.005508	842.268982
77.038292	564.428528
89.038345	12214.080078
91.052834	332.169922
104.049385	1034.863281
110.999619	64.355576
117.058662	177.823471
121.011528	262.824707
124.007294	4596.134766
130.064651	567.896423
138.010132	453.581451
150.009888	445.708282
152.062256	245.036484
154.972168	781.770874
160.022125	148.796097
163.004227	194.01825
163.046265	736.082642
163.999298	60.160793
164.024933	431.954041
165.06955	17125.931641
177.020981	183.14505
190.065079	791.53302
191.072128	1792.631226
192.080963	13505.699219
195.99968	124.381683
199.030624	522.094238
201.035416	241.764618
204.082306	95.984261
205.08934	148.230011
216.057083	49.177788
226.042404	653.904724
227.0495	24542.134766
227.063828	95.0
228.392883	15.177786
229.060928	93.949028
233.017624	282.274353
233.110977	295.637817
240.044769	492.558746
240.05751	375.104462
241.064636	714.156189
255.068695	813.148743
267.068237	2141.374268
268.076141	42066.238281
268.096954	310.088715
268.695618	12.737256
269.018158	43.186909
285.034424	115.947777
286.031799	1836.0
301.055939	18907.287109
301.074158	180.134979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219740
PEPMASS=322.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160594 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1
INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-7-20-15-9-13(3-4-14(15)17)18-16(19)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,19)
INCHIAUX=VTOXVPRIXAQQSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219740
SCANS=8257
69.070038	318.901154
110.989418	4614.486816
111.995483	66.872932
142.003922	250.251404
170.000275	241.604523
182.000534	191.10733
254.004684	771.808655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219741
PEPMASS=355.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI 89406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
INCHI=InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)
INCHIAUX=HTLWRKRZKFAAAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219741
SCANS=8258
39.038483	115.540619
44.062355	7267.361816
44.070107	88.571175
55.027122	85.119789
55.063389	341.993408
56.058361	3866.126709
58.073547	205.594284
65.045326	189.012543
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70.034363	801.227356
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72.08564	112.933334
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77.043236	2464.470459
80.053299	495.988464
80.057175	208.133102
82.06884	2042.875488
84.084229	373.281281
85.043747	147.772919
86.063187	256.426636
87.057991	102.908989
92.052177	4772.04541
94.067421	423.562439
95.051247	328.84787
99.057175	5028.131348
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100.076805	620.881775
102.03521	149.880219
103.055878	464.507599
104.050842	568.08728
105.070793	44.850121
115.055489	101.214691
116.050377	99.731682
119.050629	65.464233
119.059975	240.101212
120.044983	4774.513672
121.029984	787.830872
125.07151	1960.741333
130.040787	202.510895
130.065903	735.374695
132.044693	1018.813904
143.081146	198.626129
145.074173	97.024483
146.06012	162.432449
147.045029	37.316704
158.059601	605.544189
163.071915	97.444214
163.086639	29974.158203
163.101044	108.443176
163.611771	29.927582
163.901276	32.699669
164.08046	178.120453
175.085632	194.779404
176.068726	134.77066
193.097183	2161.737793
201.100464	350.338287
219.112946	9696.22168
219.126541	39.946964
219.133926	12.70194
236.139023	1872.697754
244.109985	206.072937
262.12207	261.35611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219742
PEPMASS=445.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
INCHI=InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)
INCHIAUX=UJINBEQCDMOAHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219742
SCANS=8259
53.046932	82.686188
65.044724	62.440247
69.00103	28.934835
77.025345	107.240822
77.043404	142.427414
80.053513	703.335571
83.033051	55.956581
92.050629	53.431694
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103.037506	782.638672
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124.05645	659.515686
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139.067032	47.880657
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241.058472	1130.726807
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284.085358	41.640156
297.098633	51.776676
301.077545	457.260468
303.10379	29.843874
318.122986	41.802246
323.112274	324.604034
324.098694	85.656013
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337.127502	234.169174
338.123169	46.678074
339.094452	80.282478
340.104156	162.632446
343.115997	263.127808
347.107117	91.449295
347.115295	94.416664
357.133026	578.235901
357.149719	45.412342
359.096466	223.168259
360.092651	57.695496
360.110413	310.686646
365.124146	36.480625
366.122742	28.166956
367.116577	938.951782
368.114014	101.622322
377.111877	33.279282
380.117981	104.840256
385.115692	62.891617
385.129059	197.336441
387.122894	5966.584961
387.154327	12.015349
405.112671	170.773621
405.118103	210.177582
405.143799	27.133583
406.142365	36.008488
407.09668	37.638195
407.110626	45.036064
407.129547	7121.742188
425.117523	351.474792
425.138245	270.476868
425.14682	62.440258
426.12677	81.458061
426.883698	13.616434
427.030731	38.43507
427.084961	37.577957
427.098145	57.825207
427.13504	11808.639648
427.159882	56.517227
427.174805	62.924908
427.19516	26.047188
429.134338	183.84166
445.145691	8938.564453
445.173492	99.841782
446.81134	29.570541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219743
PEPMASS=579.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DESERPIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4
INCHI=InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3
INCHIAUX=CVBMAZKKCSYWQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219743
SCANS=8260
56.058582	56.513065
68.054741	58.775051
71.054688	94.859024
77.043091	92.155174
79.058693	119.499458
91.056915	155.448639
93.061905	71.621231
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104.05056	65.50132
105.072067	75.521194
106.067245	186.048843
108.057999	28.518406
109.066193	231.23674
111.045662	139.617981
117.070938	81.419838
118.06675	155.530151
121.06617	44.494072
124.054115	106.521515
129.070496	84.843941
130.06543	432.19104
131.08342	66.927391
137.097275	46.113777
139.075699	332.799622
143.071823	151.737167
144.080994	3992.063965
146.096283	96.610184
150.058655	44.504368
152.047287	399.756805
154.066269	26.104856
155.074097	65.778053
156.079636	146.366974
158.097061	252.634109
160.074295	117.9701
167.06987	274.856598
170.097794	111.093925
171.089355	110.221016
180.0793	58.346157
182.097382	89.566063
184.100891	101.654663
185.080276	51.821465
185.108749	248.925552
190.088501	21.919142
192.101547	513.845093
193.08812	69.044823
195.065155	5483.209473
197.103943	122.981209
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235.12294	61.875607
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275.153778	42.783379
292.138275	50.988441
303.147736	71.165375
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306.15744	18.990326
318.151489	11.397921
333.163605	14.332943
335.163116	201.883377
335.175842	1057.797241
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336.188507	73.0252
338.172546	129.754608
349.193878	45.339146
350.174591	24.339287
351.173431	87.00209
365.187744	13.176674
366.190887	13.626514
367.201874	3806.229736
368.246429	35.271076
369.854675	24.271509
383.200897	52.552376
404.168976	32.724377
436.202515	84.822235
449.197754	25.241259
547.243591	280.111786
547.250305	17.063694
562.247559	19.897354
579.26825	26.469379
579.272339	1581.424683
579.291321	14.697036
579.320312	12.877846
581.263611	67.218773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219744
PEPMASS=301.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulazepam [M+H]+
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DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2
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INCHIAUX=MWGWTOPCKLQYEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219744
SCANS=8261
74.010521	626.733215
89.041687	4630.675293
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111.00058	154.70668
115.057709	84.61425
124.008377	1874.314331
128.050339	94.776833
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176.016937	84.493095
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226.044098	219.52919
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240.045563	247.85141
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243.067017	254.010315
255.069153	881.883728
268.076752	24402.193359
268.097778	166.01384
268.110779	24.195543
285.021515	278.504272
286.032684	1423.302246
301.05658	11537.545898
301.067444	194.080841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219745
PEPMASS=290.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRZ-99030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C15H19N3O3/c1-15(2,14(20)21)18-13(19)11(16)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,17H,7,16H2,1-2H3,(H,18,19)(H,20,21)
INCHIAUX=SHAXSXUDZJSSCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219745
SCANS=8262
58.073269	3592.282227
118.064667	251.616165
130.066376	105.305519
188.069855	264.622589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219746
PEPMASS=322.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160594 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1
INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-7-20-15-9-13(3-4-14(15)17)18-16(19)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,19)
INCHIAUX=VTOXVPRIXAQQSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219746
SCANS=8263
82.998718	123.611763
110.991547	1127.972778
110.998466	134.623535
181.99884	170.223541
254.003586	599.835327
256.00354	119.452942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219747
PEPMASS=445.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
INCHI=InChI=1S/C20H18F6N4O/c21-19(22,23)17(6-7-17)10-14-12-27-16(29-14)11-18(31,20(24,25)26)13-2-4-15(5-3-13)30-9-1-8-28-30/h1-5,8-9,12,31H,6-7,10-11H2,(H,27,29)
INCHIAUX=UJINBEQCDMOAHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219747
SCANS=8264
53.030369	101.23719
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68.044273	76.38723
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80.045486	669.868347
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103.033463	735.613281
103.039894	85.654839
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117.050224	28.979061
117.05471	281.881744
118.066452	46.075752
119.060097	159.698181
120.067337	703.030518
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204.08725	1864.819946
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223.048538	63.213207
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244.054855	32.878674
249.062912	835.447021
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263.059753	528.503723
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343.116394	371.116699
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357.132385	934.743713
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367.116882	1553.087769
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377.111206	73.273689
380.119049	256.991852
381.129974	85.395309
385.126984	198.663895
387.122833	7676.07666
388.10611	46.254246
399.115479	45.78196
400.122375	75.520386
400.126373	78.320061
400.134491	37.932251
405.113556	533.242065
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407.129242	10693.114258
407.160278	36.723667
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425.121338	665.333618
425.139801	565.869873
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427.135651	18016.376953
427.162811	91.470909
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445.101013	30.791674
445.146301	13240.853516
445.172424	148.940979
447.158142	68.446236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219748
PEPMASS=579.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DESERPIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C2CC3c4c(CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC)c1ccccc1[nH]4
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INCHIAUX=CVBMAZKKCSYWQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219748
SCANS=8265
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547.243591	878.662964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219749
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRZ-99030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
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INCHIAUX=SHAXSXUDZJSSCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219749
SCANS=8266
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130.066483	102.0
144.079514	97.0
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228.120773	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219750
PEPMASS=355.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICI 89406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1
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INCHIAUX=HTLWRKRZKFAAAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219750
SCANS=8267
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119.046753	183.405685
119.058685	339.292328
120.043495	4228.268555
121.027092	636.002747
125.070511	3660.456787
130.039795	167.824265
130.065048	841.641907
130.070572	53.171577
131.050812	72.97406
132.044189	1151.593018
143.080429	338.707306
146.059097	597.701233
148.074051	92.850128
150.057449	80.16626
158.058929	610.200928
160.075745	74.235542
163.0867	30804.988281
163.103043	187.957321
164.074051	130.741959
164.617584	18.408642
164.636993	15.789869
164.92012	11.482791
171.092239	122.35778
175.087067	407.075653
193.097672	2455.075684
201.102829	271.673065
219.113083	9561.124023
219.130493	21.274359
221.110352	148.398987
236.140167	2003.647339
237.138046	96.169426
244.108139	453.355682
245.086548	89.252815
262.120056	309.879242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219752
PEPMASS=301.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=S)CN=C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2S/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
INCHIAUX=MWGWTOPCKLQYEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219752
SCANS=8269
42.021786	136.194489
56.973885	98.163162
63.016911	54.120998
74.001991	659.911316
77.034988	389.815948
89.036041	7690.907227
89.046448	71.04142
90.043442	936.466858
90.234184	16.885958
103.051674	87.444153
104.048019	509.681335
116.04583	34.653065
117.054573	172.269119
121.008827	315.000702
124.00679	3386.88501
125.015564	118.636879
126.003883	125.075417
128.049637	40.736866
138.011093	240.022354
148.021606	221.01033
150.008713	107.945946
151.016129	101.150612
151.054855	78.828705
154.973175	207.900558
162.038406	86.856728
163.005493	88.905716
163.045746	469.860077
164.026367	120.181427
164.061584	355.516083
165.03421	506.889191
165.069641	8392.620117
165.083725	174.320389
166.063049	197.376999
177.024963	137.528641
182.989822	80.948395
189.025909	89.206451
190.064148	511.551392
191.072968	1354.39917
192.08107	8692.833008
192.093094	215.025787
193.088379	1786.513428
195.997894	84.51403
198.014511	220.248505
199.031677	125.650475
201.034164	237.882248
205.076569	206.662521
208.10051	94.21315
212.037781	75.958824
216.05632	239.011108
218.086273	55.965813
226.040955	657.714661
227.049683	21954.279297
227.06163	91.21225
228.843826	14.339917
229.061325	223.89267
229.263977	32.20615
233.018524	412.073853
233.107651	176.105362
240.045975	362.484436
240.059235	224.871109
241.06427	672.721252
243.06842	224.891312
246.015747	98.534088
252.04747	41.707699
253.051117	458.432495
255.068588	945.543274
256.077057	281.762604
267.067688	1559.047607
267.080475	36.180946
268.075897	39484.152344
268.094879	364.693665
269.06601	189.644272
270.057648	79.864777
270.087128	202.76593
270.378967	27.488178
272.03241	79.980438
285.02475	454.282227
286.031952	1777.7854
287.020569	85.331993
301.055695	18316.113281
301.077698	80.823135
303.282135	43.799286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219753
PEPMASS=322.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160594 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=O)c2cscc2)c1
INCHI=InChI=1S/C16H16ClNO2S/c1-11(2)5-7-20-15-9-13(3-4-14(15)17)18-16(19)12-6-8-21-10-12/h3-6,8-10H,7H2,1-2H3,(H,18,19)
INCHIAUX=VTOXVPRIXAQQSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219753
SCANS=8270
38.001804	83.0
38.971867	104.0
39.0121	82.0
39.014061	116.0
41.026215	448.0
69.064896	689.0
70.07814	95.0
73.006424	123.0
82.992836	289.0
85.007736	142.0
90.030388	118.0
109.061913	97.0
110.00383	123.0
110.903473	77.0
110.988411	10011.172852
110.999435	17.0
111.396942	29.0
111.871567	13.0
112.001183	113.0
112.272293	11.0
112.984962	218.0
119.05883	102.0
121.101799	86.0
123.078499	94.0
126.009171	95.0
138.008316	123.0
142.006042	336.96225
146.006989	122.0
154.004761	73.0
167.015625	112.0
169.999969	644.614441
182.000366	100.0
188.02887	58.0
205.090042	43.0
205.173264	49.0
233.0168	52.0
237.972092	46.0
254.003494	2755.259521
254.018661	56.0
256.429932	11.0
257.454559	12.0
321.198456	76.0
324.064667	138.0
1248.000488	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219754
PEPMASS=387.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)
INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219754
SCANS=8271
91.052185	658.5625
104.047112	83.24157
105.031792	250.932831
117.056305	476.841888
185.095825	31.85918
193.085907	74.358063
193.957626	76.316216
195.973648	124.674141
197.972763	83.044785
204.07901	91.195938
208.101334	56.874226
219.092896	354.831451
220.973404	83.408394
221.110107	51.690517
223.970016	45.25565
234.07753	40.284847
270.997406	87.028671
271.003021	71.367546
281.993225	217.519318
285.005798	28.226934
287.019135	112.988258
295.996765	32.121174
299.017242	4937.769043
301.015411	1654.610474
312.013672	37.304821
314.994598	58.109753
315.014618	252.012161
327.012604	162.090881
355.00766	165.939835
359.054321	71.532097
369.031708	41.117985
387.046478	111.607384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219755
PEPMASS=352.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CNS-5161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1cccc(N(C)C(N)=Nc2c(Cl)ccc(SC)c2)c1
INCHI=InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
INCHIAUX=JHVHEDNLONERHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219755
SCANS=8272
44.971607	870.12738
57.039677	187.605621
77.035889	460.450806
78.937843	66.562035
79.050949	116.663704
90.032524	99.712807
91.052406	68.420845
92.042542	46.544083
93.054893	697.719055
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103.040596	61.93647
104.047607	427.199646
105.062363	134.933151
106.042908	42.04565
106.06356	8671.364258
106.076363	220.008011
106.380981	58.686401
107.071602	16205.489258
107.082497	80.313858
107.182114	19.579582
107.803596	11.795701
107.998802	87.36541
108.067413	42.728176
108.088226	55.819752
109.009506	149.392715
111.025208	254.113663
113.014709	386.273438
119.060158	50.721867
120.079842	180.545868
121.009529	2536.608887
122.004417	85.189232
122.028152	80.009575
122.09655	37.376217
123.026802	186.821686
123.99411	155.617584
124.021828	301.373871
127.017372	997.761902
131.059906	925.075256
132.067505	1420.603394
135.012421	77.068352
136.010696	29.138569
136.021271	979.121704
138.009628	54.334732
139.044571	12183.174805
139.069153	68.472054
140.025894	85.770599
140.038864	45.752075
144.987061	910.17395
146.98494	138.205048
149.01532	131.929611
152.013351	1772.32373
152.052139	931.641235
152.630157	10.603093
153.020844	89.854897
153.041275	60.518921
154.010056	142.55838
154.055191	42.269642
154.068573	13807.553711
154.433044	17.77265
155.078705	82.405479
155.24614	18.553131
155.98082	93.611015
156.065033	180.20372
156.987228	911.868469
164.041412	757.479797
166.028687	90.126831
167.073425	187.451645
169.984207	74.443359
171.997437	218.102921
173.00853	62.656239
174.013687	732.444824
174.998459	68.504456
176.01033	79.49369
179.063705	2015.087524
179.068069	120.928383
181.058533	73.266197
182.979813	42.576405
183.985458	698.588501
183.997025	57.19099
185.980896	92.662605
199.00943	8337.749023
199.020538	113.027344
199.031097	79.372574
199.781372	10.516722
200.990829	11.0084
201.006241	905.912537
212.04628	44.422665
212.050781	60.900204
213.025192	217.017441
214.041809	142.500702
215.019608	48.623447
233.001328	37.151634
246.01091	27.37035
247.021576	494.64621
249.020477	32.948528
249.035812	277.222351
253.075989	49.993713
273.103302	290.967194
273.125	76.066269
287.041443	84.173775
296.033112	152.365631
302.078674	215.245026
304.067627	47.063328
320.010162	43.224003
320.020233	591.699341
321.019562	83.95948
335.04361	2744.286865
337.045593	551.876343
352.070129	7389.149902
353.196411	17.616798
353.431488	14.472641
354.067444	1372.557007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219756
PEPMASS=304.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piberaline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219756
SCANS=8273
27.017778	11.0
43.810753	11.0
53.991909	11.0
61.68137	11.0
79.666077	37.0
232.570908	11.0
255.118561	11.0
255.972198	11.0
291.919861	11.0
364.441925	11.0
380.052917	11.0
381.474945	11.0
421.750397	11.0
425.850189	11.0
536.520264	11.0
629.225403	11.0
744.628845	11.0
1061.639648	11.0
1129.499634	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219757
PEPMASS=282.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piberaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219757
SCANS=8274
23.39839	62.23225
31.079878	65.695503
39.014145	121.004852
41.029839	33.768665
57.06041	24.366781
63.018478	115.590622
63.024086	44.414734
65.034348	5678.798828
65.040558	127.278046
72.2966	70.660072
78.030884	8572.117188
78.040161	131.460312
79.038872	42.527832
83.057869	1143.234009
84.065819	3787.448975
84.226738	21.449705
90.986229	73.604164
91.008125	95.693802
91.014122	80.589211
91.019402	73.544113
91.043396	160.314682
91.052399	123410.828125
91.063629	3596.322754
91.136757	19.16427
91.329033	318.490021
91.335007	252.330673
91.721405	25.153629
91.753357	21.822922
91.864227	11.093266
91.924644	41.051109
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91.949501	34.112156
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92.047089	201.477188
92.107887	19.142567
92.127975	31.591816
92.183098	48.385288
92.813599	30.312845
96.042976	1216.864014
105.043129	3112.026367
106.015793	12.723657
106.027412	1864.89856
117.06691	61.351505
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119.060036	200.193619
120.043465	570.56134
124.039703	364.868866
134.095825	343.34906
135.055634	52.266453
145.075089	874.607361
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149.070648	6299.103516
161.071198	897.141907
163.087143	124.967041
172.086975	277.15741
173.088638	27.903034
175.08754	2449.864014
175.121384	86.661133
190.097641	1949.876709
239.118591	2018.685791
241.771439	12.122112
264.148376	458.256622
265.150116	112.473862
282.162262	303.753174
283.163879	178.696396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219758
PEPMASS=285.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Articaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C
INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)
INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219758
SCANS=8275
20.470961	144.0
21.453358	111.0
24.33634	137.0
24.637339	97.0
27.256021	128.0
27.96039	133.0
28.075188	100.0
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30.536688	100.0
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34.657089	119.0
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35.327244	93.0
36.340233	138.0
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39.013992	2137.079346
39.017174	191.920685
39.019135	90.0
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40.082314	107.0
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42.025078	444.0
42.028133	117.0
43.046539	10693.0
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58.060116	1985.996948
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68.402336	118.0
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96.07856	103.0
97.008446	356.0
97.013817	89.0
106.025894	139.0
106.07766	99.0
112.019432	584.350952
113.002426	99.0
113.022461	101.0
113.027473	101.0
114.034943	125.0
114.090302	104.0
124.033394	108.0
133.053192	107.0
139.043365	128.0
140.016663	1304.69873
140.022308	84.21833
140.028519	107.0
149.998276	180.0
168.010864	2072.549561
168.021667	99.0
172.043884	107.0
172.052124	95.0
194.024124	103.0
826.558289	109.0
965.170044	102.0
995.241699	99.0
998.191895	133.0
1047.552734	87.0
1124.696411	136.0
1132.034546	103.0
1215.406372	133.0
1250.049316	154.0
1260.264404	109.0
1292.321777	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219759
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219759
SCANS=8276
43.010273	338.771759
44.041599	323.768127
45.026443	345.67157
56.04393	6673.714355
56.050476	226.040741
57.027683	115.979927
58.058983	63.769897
60.038952	313.706604
72.040833	105.365852
74.056206	181.311661
77.033737	116.048706
84.040779	306.139374
86.057594	133.196182
91.051582	59.936646
92.046272	59.429947
97.044357	176.067245
98.057999	317.456757
103.051811	60.753967
104.049164	284.927734
107.028473	76.933319
108.022865	78.425446
108.035286	228.075897
109.044044	532.309753
110.040108	112.70195
111.053627	124.193565
115.053734	525.447815
116.049019	625.513733
116.069138	144.105499
121.045647	37.073502
122.047104	84.225357
123.04763	561.47345
123.060051	86.22271
124.054741	941.027832
125.049294	560.549744
126.070663	124.920967
128.045029	48.499481
129.057098	158.599075
130.06543	338.801941
131.060654	496.073639
131.072968	107.629242
133.075821	222.460526
134.038895	544.238647
134.057755	77.581795
135.047424	4201.65332
135.057022	381.932587
137.05014	730.981018
138.069687	545.183228
142.06308	502.699188
144.079788	199.628128
146.038849	259.439697
148.055344	6925.438965
148.116318	23.150862
149.050934	1192.637329
149.056992	24.576605
149.087021	53.982452
150.070831	1085.803223
151.058304	67.794861
151.066727	2370.509766
151.079575	143.459778
153.059448	168.557449
153.081818	1703.93396
155.058701	99.299347
156.069382	355.334717
157.075912	359.41684
161.051422	133.394104
161.063675	518.676147
162.071045	1725.661743
163.066528	3925.648682
163.078903	546.599731
163.595825	13.980764
164.077988	141.192001
165.081848	2603.302979
166.090103	186.20433
169.075607	1740.66333
171.092819	871.624084
172.053604	243.021606
172.062424	93.222176
174.058792	1365.056274
174.071533	371.195709
176.074982	203.296494
177.045807	357.808899
177.081253	1474.775146
179.063202	263.173798
179.098526	716.222107
180.082474	81.170189
180.091385	157.219757
180.108521	39.421513
181.076981	175.677933
181.089951	789.337341
183.088745	124.246185
185.108246	607.734192
187.066818	365.603821
189.081757	2156.728271
189.100922	117.666542
190.096176	17.355785
191.097687	3457.88916
191.118378	111.900955
192.081451	127.650536
194.086609	159.715439
195.052887	377.910492
195.092926	4779.474121
195.109573	125.502151
197.072601	1135.905273
201.083496	94.40287
203.120804	72.546204
205.113647	183.685715
206.083618	136.257965
207.093857	157.280045
208.112335	55.399403
208.123764	63.038368
209.072174	65.23365
209.108078	2225.72583
215.098984	66.779076
215.116714	849.913818
217.112701	394.794525
221.075638	73.717789
221.107468	666.431702
223.089584	92.419312
223.124069	1040.707275
230.125366	10.778417
234.103958	39.809273
234.137375	73.389847
235.087448	80.629555
235.109985	59.015118
235.124313	5272.116211
236.118637	136.595566
238.099686	571.907593
239.081711	167.761597
239.117981	85.656319
241.098145	1866.574951
244.143951	249.644684
249.126251	530.219177
249.138626	43.516094
250.099884	560.411804
252.114365	1376.422607
253.097229	99.547829
278.131073	302.286743
278.137604	42.683067
279.114136	192.98555
281.113556	69.7052
294.123108	290.536377
294.16098	1143.117676
295.159698	32.361549
296.140167	5453.484375
338.15033	4746.119629
338.170319	19.154308
339.143463	257.97171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219760
PEPMASS=362.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Topiramate-13C6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
INCHI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)
INCHIAUX=KJADKKWYZYXHBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219760
SCANS=8277
69.030251	233.385559
207.06041	71.519409
265.104645	111.789459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219761
PEPMASS=340.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Topiramate-13C6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1
INCHI=InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)
INCHIAUX=KJADKKWYZYXHBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219761
SCANS=8278
123.079262	86.579803
131.087524	55.003284
141.090866	52.508118
977.077576	10.511401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219762
PEPMASS=279.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Depramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C=Cc2ccccc21
INCHI=InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3
INCHIAUX=AFBYHZACPPSJKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219762
SCANS=8279
22.278809	44.863781
30.957458	33.476372
42.025536	462.474823
42.315952	47.164543
43.046661	65.154022
44.041912	109.400459
45.221725	15.525712
47.811695	35.631485
56.043407	186.905914
58.05986	23727.470703
58.069279	126.143005
58.614071	14.893224
58.639275	19.008837
59.057911	77.675446
59.255466	19.581808
71.069221	498.221802
77.035057	54.938805
84.079346	40.864357
86.035042	66.39257
86.093964	15109.050781
86.107063	54.476395
86.67144	16.102013
86.941338	17.539991
87.090279	62.612289
87.435669	14.821123
101.03775	101.90863
103.05352	55.630905
128.048615	385.935333
155.515518	37.141193
178.077347	606.546509
178.083344	62.514812
191.072113	58.659477
192.079758	41.881222
193.089081	302.061462
201.044678	71.167191
204.077271	138.148193
204.084488	133.857071
206.096176	2948.763916
234.128571	544.949585
279.188019	47.070824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219763
PEPMASS=282.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piberaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219763
SCANS=8280
39.022984	57.605915
41.03912	133.93158
45.033176	128.574524
51.023544	205.743942
63.023163	92.927383
65.038612	4536.907715
78.033691	5375.509766
78.048759	44.784939
79.02787	53.015308
79.042526	169.277115
79.310921	46.12146
80.047127	57.472336
83.060631	758.434692
84.06794	2401.021484
90.872299	10.635416
90.991989	84.843163
91.029221	24.066053
91.045029	116.674347
91.054184	86435.382812
91.066124	1579.11145
91.13102	25.636976
91.331291	117.155815
91.336998	101.268341
91.484459	46.175446
91.68335	35.611942
91.722458	27.891001
91.80619	12.981988
91.812729	33.655415
91.894547	35.961437
91.954178	43.498722
92.017014	31.525301
92.033478	30.334463
92.089233	30.158371
92.171242	18.887486
96.044365	952.684998
105.032341	52.991085
105.044884	1768.662231
105.070526	111.122337
106.028587	1397.526611
106.06424	260.344788
108.04332	109.534744
110.059639	36.783478
117.05703	72.54261
118.053947	71.789024
118.064285	175.906586
120.044083	263.308167
122.061859	58.357548
134.095947	122.876183
135.054047	71.691772
145.075638	316.646881
147.056442	177.233994
149.070984	3697.596191
150.068222	117.966003
161.070511	415.000153
168.080109	64.719551
175.085907	1811.686035
176.090256	51.988472
190.09729	1543.343018
239.116592	1393.347046
264.150177	636.079834
282.160217	170.066406
283.167358	260.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219764
PEPMASS=285.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Articaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C
INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)
INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219764
SCANS=8281
36.000263	106.826813
37.007133	233.436615
39.023525	612.40448
41.039158	1720.656372
42.033611	163.004669
43.054474	4169.454102
44.049995	16552.699219
58.065376	906.541504
86.03231	53.320972
86.056244	83.196266
86.096458	58318.179688
86.107483	335.418213
86.166786	56.579727
86.365433	34.727509
86.484909	24.699766
86.539795	24.023073
86.939125	41.478092
87.0933	230.598831
140.017166	535.621399
168.011536	373.941681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219765
PEPMASS=387.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)
INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219765
SCANS=8282
91.054588	596.479919
117.057983	791.790039
193.088516	135.769974
195.976959	163.569946
203.071732	134.850082
219.091217	221.250168
223.972229	68.279961
274.003998	84.849998
281.993378	63.67001
287.018768	91.389954
299.018036	5755.416016
301.0159	2015.060669
315.012573	467.083923
317.011932	150.711731
328.018738	154.260101
355.004211	80.879974
359.049744	101.459946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219766
PEPMASS=352.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CNS-5161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1cccc(N(C)C(N)=Nc2c(Cl)ccc(SC)c2)c1
INCHI=InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
INCHIAUX=JHVHEDNLONERHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219766
SCANS=8283
44.979862	549.615356
77.040558	247.273636
79.054634	253.240356
91.040146	168.635773
91.053658	336.169708
93.057549	323.129364
97.009689	98.39357
104.048828	411.263031
106.064804	6863.006836
106.077477	192.019119
107.072411	10944.282227
109.01091	88.568558
111.026176	537.119873
113.014801	232.190567
120.080841	186.696335
121.010811	2467.966797
122.097397	96.83551
124.030891	101.107933
131.059631	717.755554
136.018188	322.88623
136.023026	338.081696
137.029358	370.459595
139.004471	115.769646
139.044907	8388.851562
139.05925	109.51268
140.053009	271.057983
141.042984	178.174942
141.959763	84.689529
144.98764	1052.917725
149.016571	82.782021
152.012772	1782.805908
152.053238	656.406067
154.068466	8656.507812
156.98703	331.792633
158.981659	84.81971
164.035446	213.281097
164.040329	479.955688
171.019028	104.808464
171.99588	116.256859
174.013794	419.549072
176.009857	77.724854
179.063705	805.93219
183.985184	281.529297
199.008575	5655.516113
201.007233	1061.017944
214.041214	105.423546
247.021744	195.160522
249.038971	210.447723
296.032135	174.137802
302.074738	199.707077
320.019531	592.34021
335.031616	28.73
335.041718	1955.849365
335.062805	65.810043
337.043365	718.584961
352.070404	5451.563965
354.063904	424.50647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219767
PEPMASS=279.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Depramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C=Cc2ccccc21
INCHI=InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3
INCHIAUX=AFBYHZACPPSJKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219767
SCANS=8284
42.03437	324.966461
44.049915	88.666801
56.050182	189.87973
58.065269	14688.822266
58.073231	66.761238
59.142494	12.729782
71.073181	352.316559
77.038567	177.249802
86.09639	9443.837891
86.105415	87.180847
86.107758	26.370892
86.457321	22.364862
86.802689	16.586283
87.093025	62.800591
87.268631	10.687213
128.049438	158.281021
178.078049	239.631271
180.078125	52.71196
192.079956	130.234833
193.088623	175.904968
201.045227	33.391003
204.081207	83.829178
206.096588	1772.855225
206.111298	41.624378
234.126587	217.507858
279.095001	69.186867
279.186615	88.717278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219768
PEPMASS=387.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)
INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219768
SCANS=8285
91.052597	1925.882935
104.049194	72.988464
105.032753	449.759949
117.057297	737.137329
130.053391	196.529587
166.950089	56.925991
183.975647	47.966591
193.085449	93.063271
193.091385	69.742569
195.970901	174.557266
195.978531	163.884323
197.972214	138.591217
203.070709	211.062088
219.092239	973.72168
220.972534	39.63826
234.077438	49.208977
270.995636	186.217972
273.002106	70.014381
281.991364	436.723053
285.005096	18.054306
287.016083	152.434723
299.0177	11227.862305
301.015503	3512.484375
301.039001	29.509527
315.013672	935.722839
317.009796	233.865738
327.013275	308.774506
329.002991	17.940525
340.988281	118.849411
355.008514	304.240784
357.003601	291.957916
357.023621	46.999256
359.053497	48.083008
369.035706	121.709038
387.042297	298.262756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219769
PEPMASS=304.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piberaline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219769
SCANS=8286
53.631695	11.0
83.084366	70.0
110.09333	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219770
PEPMASS=282.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piberaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C17H19N3O/c21-17(16-8-4-5-9-18-16)20-12-10-19(11-13-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2
INCHIAUX=TZFUBYYADABEAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219770
SCANS=8287
45.027122	68.002777
51.018105	293.917847
65.035561	4687.702148
78.031662	6221.145508
79.039764	146.400986
83.058502	668.620483
83.063026	196.547989
84.065964	2268.071533
91.014961	101.361664
91.036583	110.074028
91.045677	82.546227
91.052963	101796.421875
91.063461	2296.612793
91.262527	12.975425
91.32975	241.869919
91.335732	196.740952
91.732491	36.532059
91.861847	32.109402
91.989296	32.303543
91.995132	33.908833
92.046097	204.592209
93.060173	34.19651
96.043022	524.103027
105.043465	2281.794678
105.070259	121.94236
106.027725	1686.119629
106.064491	42.825935
117.068123	164.544678
118.066811	153.156845
120.043739	44.317703
123.055679	77.520119
124.038795	110.914116
134.095734	110.777489
145.075562	660.478149
149.070496	4400.6875
161.071457	433.661194
162.074326	160.101669
162.103806	79.029556
172.08757	115.520737
175.087433	1562.841187
176.085373	20.89686
190.098297	1237.424561
239.117477	1378.193604
239.141113	23.115343
264.152679	460.862915
265.154816	35.623497
282.162048	533.531921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219771
PEPMASS=285.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Articaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(C)C(=O)Nc1c(C(=O)OC)scc1C
INCHI=InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)
INCHIAUX=QTGIAADRBBLJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219771
SCANS=8288
39.016468	663.923035
41.032227	3472.914062
42.027893	358.89209
43.034252	118.126175
43.048531	5275.780273
44.043903	29571.205078
45.039371	159.930252
53.034008	180.060867
58.061466	1034.580322
78.032341	109.16713
85.008118	167.845047
85.9851	16.694523
86.079819	189.57608
86.09478	94169.679688
86.105927	1136.025391
86.201233	10.700608
86.364471	131.205307
86.639862	21.20974
86.725113	14.592696
87.074623	40.778088
97.008965	137.227997
112.020515	511.995575
140.016098	1143.473633
168.011963	502.805756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219772
PEPMASS=279.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Depramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C=Cc2ccccc21
INCHI=InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3
INCHIAUX=AFBYHZACPPSJKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219772
SCANS=8289
42.028423	176.258347
43.04837	69.185432
44.043983	68.760437
56.045197	188.618378
58.054062	53.238644
58.061222	16237.81543
58.069885	174.55722
58.325489	20.397354
58.718113	20.989254
58.804604	14.163772
59.058807	18.645447
71.070892	257.831512
77.036804	38.132534
86.094627	10248.985352
86.112778	24.868914
87.051186	15.272419
103.052368	99.691116
128.047775	143.256607
146.059174	108.253845
178.07489	296.302979
179.085678	292.917358
180.08078	48.839588
191.075684	29.884775
193.086655	162.47641
193.091354	10.864523
204.081818	241.676788
206.096191	2603.428955
206.108063	48.32188
219.100952	13.312446
234.127884	563.593994
279.095184	37.066681
279.189636	26.401028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219773
PEPMASS=295.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propoxycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219773
SCANS=8290
36.315624	119.047981
39.025585	199.074875
41.039196	178.935226
42.035107	547.077698
43.055408	279.318146
43.937984	85.961617
44.0504	16681.869141
44.057976	191.009598
45.034195	463.439026
53.039284	1227.408691
60.044712	71.406898
63.023796	202.440491
65.039238	511.185638
68.013199	594.921753
70.065117	992.320068
72.081032	36368.132812
72.090668	279.110352
72.894066	20.679461
79.055092	236.15834
80.049553	42636.496094
80.060135	571.195251
80.241707	25.349327
80.787567	42.033585
80.808281	15.320539
81.047058	104.696251
91.053818	95.004799
92.047882	370.882446
92.051765	213.279755
92.059189	104.337334
93.057465	110.97361
94.065269	531.422241
98.096588	317.325348
100.103607	151.619492
100.112228	106718.195312
100.12426	1524.181763
100.13533	14.997601
100.402489	125.789818
100.408463	79.402107
100.671448	28.337332
100.817535	39.677063
100.902702	10.997601
100.92952	49.02639
100.952255	36.614689
101.010544	36.019192
101.560074	55.593098
105.069977	505.54126
106.065132	2595.36499
108.044182	15840.645508
108.052765	130.751434
115.054649	50.705849
117.057175	651.135254
120.080551	303.744232
122.059937	4249.716309
122.095627	354.027313
132.080948	537.94574
133.064819	440.998535
134.059753	3031.472656
136.03949	155406.90625
136.053696	3799.011719
136.217316	24.016792
136.378296	366.988922
136.385345	364.371857
136.585709	66.713043
136.693115	32.009598
136.885986	14.990404
136.931305	57.334934
136.945023	35.648273
137.010956	29.988005
137.077774	71.66507
137.156235	19.339731
137.187653	16.650673
137.291153	13.002399
137.510849	11.330134
138.055023	254.099899
138.365524	20.679461
147.067154	191.816208
148.075348	354.49234
149.047058	174.758621
149.084412	375.447693
150.091156	10357.392578
160.075699	2292.899658
178.086273	31868.623047
178.103027	194.416504
178.476089	24.964016
180.065796	3466.85498
180.331543	30.980808
222.11232	3346.937744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219774
PEPMASS=329.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfapyrazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3
INCHIAUX=MTERSQYMYBGZTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219774
SCANS=8291
42.034779	473.296875
42.040977	33.740623
65.039047	2754.5896
77.038834	507.532867
79.042397	73.309181
79.053574	72.962036
80.0355	44.616417
80.049446	461.441223
83.059669	101.580528
91.042145	128.137817
91.05497	197.579086
92.049744	7778.830078
95.048988	77.873093
96.055077	185.939713
103.040718	157.148285
103.053619	89.807434
104.049728	957.403564
104.412483	73.516205
106.065659	1257.952759
106.073616	34.745937
108.044197	4875.09668
115.054329	150.834976
116.047295	185.626282
118.066521	445.063477
119.060387	349.808533
120.08152	60.73555
128.050308	191.166306
129.057007	847.972839
130.065506	1887.681519
131.060318	5339.71582
131.070831	182.129868
132.060669	162.052399
133.06424	60.217274
133.092392	68.121048
140.015625	565.13208
143.072281	189.766678
144.08049	545.641846
145.075836	6585.95459
145.096878	62.813923
155.060013	2509.52002
156.011093	2444.15625
157.07486	420.487915
158.026688	152.742081
172.08696	17303.140625
172.102005	86.866859
173.371078	15.727081
174.129959	25.686623
174.23732	17.328135
175.087021	35.708755
236.047623	1243.858276
329.106232	1915.2052
330.114716	41.50259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219775
PEPMASS=560.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AGN-201904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
INCHI=InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)
INCHIAUX=PPCGSVWOZKNPCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219775
SCANS=8292
65.038506	183.588867
109.028297	197.411743
121.088326	778.125793
136.07579	3943.828369
148.061081	174.64946
150.090149	654.754822
151.098938	2603.823486
165.023483	156.585785
166.087036	578.247559
180.046814	1144.827759
197.084808	81.058113
198.058136	2946.370117
198.074753	65.997536
215.000854	283.299835
240.035461	291.706329
253.044327	352.987549
255.058655	1418.590454
257.067505	59.765686
270.047058	190.823181
282.045135	679.478455
297.145264	94.999382
329.061676	130.291809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219776
PEPMASS=329.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci-225 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1
INCHI=InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
INCHIAUX=FVIVKIGLBDRWNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219776
SCANS=8293
42.034676	273.552185
43.055489	157.484512
44.050545	202.579224
44.980736	91.961914
58.995975	134.751114
67.029884	142.077103
68.049889	74.983742
69.044746	82.187851
70.065346	882.530334
75.023323	167.433136
76.02636	51.024296
78.034004	255.590256
80.049553	59.530975
85.011444	55.063782
94.064735	57.186356
95.02935	528.294312
96.003639	154.159836
97.01123	147.02858
98.01796	89.750916
105.053658	32.311184
107.311142	22.426062
110.004906	88.725052
111.025726	269.878235
122.004715	57.468193
122.03981	194.564194
123.033295	145.628708
123.043816	61.355602
124.02137	300.501862
131.061676	56.341656
133.04277	212.163193
133.047379	25.928511
136.020813	459.309174
138.036987	217.011414
138.047318	42.467598
139.051743	132.509918
146.07106	17.371843
147.061249	38.738548
148.021439	234.541901
148.055267	85.479561
149.016464	403.661102
149.03566	53.369827
159.060471	217.047043
160.064453	27.59511
163.032272	1067.148071
164.02681	358.936737
164.045914	62.660244
165.048965	423.709717
166.063583	82.154404
172.055084	188.95665
173.055771	33.04475
174.078079	30.323851
179.060562	46.63855
181.075302	55.365101
184.055222	272.426117
189.016907	56.533134
190.041748	220.185211
190.049896	80.772133
196.020844	280.509644
199.067444	142.881195
205.052307	59.113361
210.057098	153.530823
211.064606	114.11969
216.028854	241.652481
218.022675	21.316647
218.041977	25.707945
223.029449	61.117535
242.031387	88.674591
243.040024	911.363525
244.03154	55.090565
245.055038	331.884827
245.064758	52.631939
259.059265	181.34642
259.068298	61.870262
259.074829	53.074051
260.064972	2859.192627
261.052368	57.940842
261.072296	130.148911
262.058868	47.819576
266.076019	55.524609
272.054169	103.03894
272.06546	427.032135
284.065094	409.261749
286.003723	34.13147
286.081024	48114.804688
286.102539	320.502533
286.572052	16.947897
286.582184	11.090336
287.109741	25.76722
287.320007	13.251731
287.438477	15.586792
288.075897	638.118164
288.337097	12.282708
288.603638	23.769165
288.93103	17.104013
300.081757	68.609161
300.097076	80.353188
301.087769	28.470154
309.108276	53.393051
312.09491	1483.89624
312.110931	47.965389
312.118927	13.411232
327.108276	362.300537
329.122681	5348.771484
329.139496	24.683924
417.46521	59.936337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219777
PEPMASS=395.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL234221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1
INCHI=InChI=1S/C20H21F3N2OS/c21-20(22,23)14-6-7-19-17(12-14)25(16-4-1-2-5-18(16)27-19)10-3-9-24-11-8-15(26)13-24/h1-2,4-7,12,15,26H,3,8-11,13H2
INCHIAUX=VPEWGOQNZXKRFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219777
SCANS=8294
41.03981	108.035065
42.034874	212.980835
42.040485	112.117661
43.018776	154.006958
43.055283	165.986832
44.050297	1669.052979
55.055176	263.422791
56.048702	76.151482
58.065247	141.840073
67.042107	47.685364
68.050087	759.49176
69.416801	12.498474
70.065247	2760.095459
71.049332	485.635223
72.081451	290.619324
79.020782	32.226532
79.907127	44.476646
82.065346	4003.677246
83.074013	69.927925
84.081009	2068.175781
86.060135	1246.851685
91.053322	115.02562
92.432076	47.992451
100.009132	18.985138
100.022789	66.704674
100.045113	25.791349
100.055725	105.183075
100.075897	75066.429688
100.088341	850.595703
100.145561	14.523747
100.159424	14.341026
100.366913	104.141098
100.373238	44.218006
100.536079	14.805683
100.620827	11.433692
100.662361	13.331032
100.693069	35.743893
100.74781	12.332731
100.762917	16.238564
100.769699	14.738859
100.806458	34.838902
100.890442	16.110044
101.013588	11.314619
101.0438	19.434568
101.071686	233.637421
101.186554	28.258593
101.213341	36.458332
101.284935	13.409087
101.693787	11.650322
102.071304	494.670563
102.37558	13.808345
106.065025	113.949257
110.096588	1150.074097
110.114258	91.901588
113.08326	48.266853
115.054062	46.302536
115.067703	74.315628
117.07016	301.642639
128.080124	46.839687
128.107193	30851.515625
128.119415	250.178391
128.180069	11.703457
128.868347	25.381172
129.103378	123.094612
129.167984	11.806736
130.065582	42.626167
230.077621	65.336983
239.077774	108.182022
246.054565	45.324978
247.060303	51.663437
248.061722	153.581589
248.067902	679.40979
258.036865	72.623032
260.034088	122.398621
262.050537	270.738617
266.023224	53.183784
267.033752	235.979965
274.082428	58.287506
275.080933	56.536388
275.091217	295.837555
280.040283	3900.370605
280.063049	18.791601
282.058899	68.704247
308.072296	1577.748779
347.108917	51.504807
395.117371	119.056923
395.139923	5733.598145
395.166718	82.511108
395.182434	27.231144
395.201965	48.283443
400.100616	10.012759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219778
PEPMASS=262.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufuralol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1
INCHI=InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
INCHIAUX=SSEBTPPFLLCUMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219778
SCANS=8295
37.007915	127.315163
39.023781	647.020142
39.026535	177.458832
41.039574	1269.918335
44.013561	252.065384
53.038631	96.462975
54.034225	464.711731
55.05468	191.93364
57.065647	114.670944
57.070538	12153.124023
57.076679	54.336811
60.044582	485.873505
65.03846	255.680313
67.041893	1666.796021
77.038681	2142.30127
79.054878	2306.439209
79.068039	74.261734
80.049316	723.322571
82.02874	411.474457
89.037384	47.548855
91.054428	5511.445801
92.050636	245.292358
93.07061	662.883118
103.053978	1888.47644
104.955078	96.429955
105.055641	70.611641
105.06987	28991.236328
105.081795	179.722946
105.374939	22.333076
105.539925	27.91464
106.042427	25.743143
106.063759	312.164368
106.530998	27.321976
107.010208	11.475188
107.049927	428.644867
107.058014	83.625603
115.054138	6311.479004
115.068123	95.748177
115.559082	13.690698
116.049683	218.349319
117.069458	3388.934326
117.074699	141.53894
118.059418	60.437313
119.049416	374.135529
119.085686	1473.366089
121.064529	190.357651
127.054848	1320.324463
127.062714	50.253368
128.048965	58.266682
128.061768	11615.169922
128.076416	96.857033
130.065063	5210.861816
130.071014	132.531693
130.077438	229.726639
131.048721	1618.368042
131.073029	6370.250488
131.086777	895.383789
132.04834	195.699173
133.064636	8481.060547
133.084366	167.311844
133.101242	8809.779297
141.055405	186.339951
141.059799	73.688385
141.069305	619.167908
142.064301	1344.768066
143.085785	7465.86377
144.057175	656.53772
144.081497	1439.84668
144.297729	43.245556
145.088379	2318.246338
145.100693	565.997803
147.080765	204.056305
152.061417	788.781433
153.07016	1397.94165
154.065308	1344.119019
155.060226	362.55127
155.072296	1539.934814
159.068008	12705.087891
159.080597	1496.307251
159.107895	24.976007
159.889404	28.501339
160.06044	24.853477
160.070984	23.636232
160.112137	7735.05957
160.125336	48.339653
161.030945	58.866543
161.09581	17272.800781
161.170731	35.6077
161.215714	12.309499
167.072815	206.914612
168.080978	437.692139
170.095139	868.521667
171.082413	101.185349
172.077728	194.998184
173.53656	10.08761
187.099289	338.250336
188.106781	24192.953125
188.969498	16.0301
189.665344	46.368877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219779
PEPMASS=425.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zibotentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1
INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219779
SCANS=8296
52.0201	70.856117
56.049442	150.21907
67.030319	302.584991
67.041779	80.471191
68.026566	83.526054
80.037201	187.812347
80.948318	62.976406
82.027878	42.89941
82.05455	341.980316
92.036591	63.033764
94.052711	1061.160767
96.055847	1729.704224
97.039383	218.493347
108.056473	203.516327
108.066223	45.031277
109.063568	1938.667725
110.071259	6250.939941
110.085136	44.161064
111.05513	264.093079
111.069954	139.77507
111.089615	78.967743
120.056282	126.365387
121.064819	353.85202
122.046165	199.802139
124.050224	420.050018
126.064766	142.507065
138.066391	1977.724243
139.073975	9583.665039
139.087326	104.771828
140.073822	123.856033
153.057007	482.836243
167.072006	150.790512
168.065384	137.886185
179.059967	175.184357
182.059494	190.204254
195.084747	64.213234
201.071762	41.775089
223.074356	353.363068
237.090302	1422.459106
238.087769	108.866402
305.104492	40.29406
306.133728	14.503165
318.135071	400.637909
329.113495	63.115707
344.114349	35.169895
361.140167	948.668762
369.069366	54.525928
425.103851	660.634338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219780
PEPMASS=447.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zibotentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1
INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219780
SCANS=8297
36.153336	11.0
36.554836	11.0
45.808468	11.0
53.83231	11.0
59.524963	20.0
139.49971	11.0
150.265991	11.0
161.057495	234.0
179.849579	11.0
192.108002	11.0
239.991974	129.0
407.348236	11.0
422.537964	11.0
472.379791	20.0
484.983734	21.0
520.460815	11.0
533.555969	11.0
583.808105	11.0
656.413879	11.0
697.568787	11.0
700.17627	11.0
745.196472	11.0
753.08905	11.0
781.699036	11.0
812.883057	11.0
836.825806	11.0
917.006531	11.0
917.368042	11.0
1015.536682	11.0
1058.750732	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219781
PEPMASS=363.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defosfamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(NCCCO)(OCCCl)N(CCCl)CCCl
INCHI=InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)
INCHIAUX=FQWNGSKQHPNIQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219781
SCANS=8298
62.999832	221.125473
70.065399	154.23877
81.020393	28.363636
104.02597	58.391975
106.041512	583.810791
109.999947	181.635056
114.008911	91.894653
136.016479	41.934368
138.029846	74.052078
164.047089	85.821594
167.998001	45.130108
171.992874	120.276474
197.023529	71.552208
197.030319	31.420898
200.02327	47.427582
225.05722	45.048698
247.093933	21.122648
305.058685	448.326782
305.067078	46.445961
305.079803	19.00544
307.056213	265.291962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219782
PEPMASS=341.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defosfamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(NCCCO)(OCCCl)N(CCCl)CCCl
INCHI=InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)
INCHIAUX=FQWNGSKQHPNIQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219782
SCANS=8299
56.049358	259.638611
58.065704	550.597107
63.000114	2765.148926
64.996773	151.286926
91.99054	46.1255
94.006187	245.740662
106.004837	184.146149
106.043205	606.832825
108.039551	126.740669
110.000229	2415.647949
111.97319	139.559967
120.021141	626.389893
137.983551	36.58757
138.032379	1532.515259
138.068665	69.977959
140.004166	941.399902
141.981827	513.571899
142.016541	378.579224
171.992523	694.61676
199.041611	44.433083
200.023438	715.90918
203.972733	130.586182
233.005966	95.870331
261.031708	207.47612
598.225525	10.564138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219783
PEPMASS=303.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BDM-31343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
INCHI=InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2
INCHIAUX=SSTGJZVDCOEUFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219783
SCANS=8300
54.034157	31.904411
54.926136	23.170485
55.02956	121.341522
56.013432	58.981834
56.049961	222.08548
67.054176	757.015625
68.046814	37.504711
82.02951	120.348373
82.065262	97.579857
84.080643	1591.091309
92.049591	61.031315
97.038818	154.437012
110.059891	506.665314
123.002571	54.21928
125.016586	81.051918
151.086685	533.861389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219784
PEPMASS=480.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCX899 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]
INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219784
SCANS=8301
31.125074	11.0
36.494091	11.0
37.522102	11.0
44.050491	133.0
45.893543	11.0
53.418274	11.0
54.036469	93.0
56.026363	109.0
56.050095	305.0
59.061775	109.0
69.058128	838.0
70.065437	3250.0
71.062393	133.0
71.072983	141.0
71.143181	60.0
73.067589	142.0
77.925117	11.0
91.055313	87.0
96.078934	233.0
97.088692	7236.0
97.103226	123.0
97.871475	48.0
97.897896	20.0
98.152916	28.0
106.079048	11.0
112.075485	123.0
117.070679	264.0
121.10083	92.0
125.082924	1681.0
125.106934	83.0
125.999168	70.0
126.246109	53.0
130.085556	138.0
139.086349	90.0
141.097733	59.0
161.117294	129.0
200.38028	11.0
219.414017	128.0
227.994843	20.0
234.148468	970.0
252.226868	11.0
280.874054	11.0
292.671844	11.0
294.135345	11.0
402.733337	11.0
433.226349	82.0
444.856171	11.0
554.139465	11.0
569.926453	11.0
632.792419	20.0
678.38855	11.0
715.21759	11.0
811.182312	11.0
882.260864	11.0
921.44458	11.0
1114.307251	12.0
1180.612915	11.0
1205.829834	11.0
1243.002686	11.0
1247.813843	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219785
PEPMASS=502.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCX899 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]
INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219785
SCANS=8302
43.019428	31.107588
92.046822	103.777519
97.065186	31.061718
123.041565	849.192749
124.036888	115.229713
137.095734	15.779058
141.051743	47.080711
148.0728	15.877947
149.080719	204.7771
153.051453	95.625816
163.084457	1160.712769
164.06926	58.568039
214.097366	97.159767
221.101593	33.090191
228.099197	542.401245
235.105072	88.403275
249.11937	47.17868
257.134766	48.831165
263.129089	44.698471
263.137085	229.07608
281.164825	35.251709
354.187469	45.022041
354.197815	35.162552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219786
PEPMASS=363.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LU-302146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=IUOKTIGWXRJRIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219786
SCANS=8303
42.03492	1710.249512
42.041607	81.600327
43.001114	40.75079
43.018848	6861.519531
43.022514	96.796402
43.055916	57.06889
44.02956	43.363216
55.054749	168.178085
65.03952	451.498962
66.034187	573.977295
67.018028	535.063965
67.029831	521.268555
67.042076	518.881836
77.039139	411.967957
79.05481	632.551941
80.0504	747.266724
82.065506	26323.453125
82.076241	158.892181
82.196854	18.887703
82.327911	18.500233
82.333611	26.525517
82.618881	12.25979
83.061546	295.88797
83.073677	112.347404
84.044235	1690.155762
84.702934	29.730013
91.054268	6638.975586
91.066818	189.808853
97.075806	59.855507
105.033531	1587.911621
105.070152	1525.441895
107.048904	259.85199
107.060471	6512.593262
108.044968	4022.151855
108.056198	32.763355
109.169586	55.30925
115.054283	2271.893311
115.062424	53.89296
117.069939	1631.337402
117.074944	141.230026
121.065002	11208.378906
121.076042	191.277267
121.115181	55.975033
121.926659	19.320621
124.914238	45.804722
124.920784	32.801586
124.951897	47.851727
125.003304	53.317009
125.020866	82.544365
125.030136	33.01363
125.047501	90.630417
125.071442	188513.390625
125.084503	4414.01709
125.166664	43.738503
125.234352	39.46389
125.253334	41.221207
125.309448	27.884703
125.328369	12.309215
125.383209	33.635525
125.395355	372.793091
125.402344	355.609436
125.608162	59.971352
125.680275	24.388832
125.728844	27.51479
125.834236	35.659317
125.850098	33.471016
125.865952	15.64708
125.902222	22.996071
125.927429	19.56171
125.93821	25.389545
125.952194	39.713783
126.01506	48.685844
126.038338	16.116375
126.043839	33.608566
126.053642	37.052078
126.065521	576.477417
126.153328	16.307358
126.163048	19.02754
126.194939	19.426485
126.218719	28.793316
126.294495	25.522516
126.312149	58.999718
126.327934	15.250456
126.347221	22.70269
126.557968	33.281925
126.671463	41.823009
126.710648	12.660957
126.963593	14.916239
168.087646	45.629025
178.076584	190.769394
179.2603	55.433815
183.080109	313.714417
193.102615	152.21315
195.116348	110.399597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219787
PEPMASS=491.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sapacitabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2C#N)cc1
INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)
INCHIAUX=LBGFKUUHOPIEMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219787
SCANS=8304
37.008221	110.0
43.055489	126.0
51.823315	11.0
67.053352	52.0
69.044624	38.0
70.565453	11.0
71.085449	414.0
94.039284	46.0
95.024261	299.0
96.922874	11.0
104.12114	11.0
112.050606	6061.664551
112.070496	174.0
112.479881	28.0
139.147476	87.0
139.447769	11.0
233.558746	11.0
271.664398	11.0
305.941803	11.0
321.429108	11.0
350.280853	318.001556
350.295166	86.0
419.212738	11.0
422.447571	12.0
424.412537	11.0
499.872314	11.0
525.849304	11.0
532.062317	11.0
545.198975	11.0
562.452087	11.0
566.018677	11.0
566.168152	11.0
567.589172	11.0
634.500305	11.0
635.957031	11.0
700.126404	11.0
846.668335	11.0
851.06134	11.0
910.985657	11.0
1244.487183	11.0
1260.540283	11.0
1273.084595	11.0
1285.46582	11.0
1289.952148	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219788
PEPMASS=368.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PSI-697 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O
INCHI=InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
INCHIAUX=DIEPFYNZGUUVHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219788
SCANS=8305
125.014458	236.009888
130.067337	38.749126
143.08699	98.32682
155.083908	160.511276
167.07283	687.478882
170.097458	126.73127
180.085739	96.866776
181.088089	132.853867
182.09613	1283.449219
195.07019	73.076996
198.091537	4154.82959
210.091263	823.320374
231.102524	214.773575
238.086456	4365.262695
238.096313	224.586014
258.09491	86.392159
259.104004	92.90007
286.108368	91.786934
286.12204	2053.317383
287.130707	12751.166016
287.148895	97.275688
294.066772	67.327614
294.105194	759.896423
296.099548	49.357738
315.125458	447.42511
321.096924	63.724037
322.088837	55.830784
322.098907	1325.034058
322.109711	216.250671
350.094666	29733.490234
350.117645	268.664337
351.204071	12.879258
351.790039	21.725775
351.906281	10.733465
352.112823	65.695015
368.106445	294.197968
575.323425	14.600392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219789
PEPMASS=390.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PSI-697 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O
INCHI=InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
INCHIAUX=DIEPFYNZGUUVHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219789
SCANS=8306
37.537495	11.0
38.814476	11.0
59.331242	11.0
66.698868	20.0
84.70472	11.0
90.812683	11.0
91.977837	11.0
95.085472	91.0
163.667114	11.0
203.139877	104.0
230.134201	11.0
231.489502	20.0
269.246796	74.0
283.385498	11.0
301.254028	87.0
309.755676	11.0
319.741852	11.0
346.095459	151.0
390.084808	24.0
391.320374	92.0
412.55069	11.0
471.247162	11.0
529.616089	11.0
560.338379	11.0
574.148682	11.0
973.948303	11.0
1038.488281	11.0
1069.016968	11.0
1078.362915	11.0
1140.930542	11.0
1149.839355	11.0
1155.790649	11.0
1177.549561	11.0
1262.459229	11.0
1264.714844	11.0
1270.911133	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219790
PEPMASS=363.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=protirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
INCHIAUX=XNSAINXGIQZQOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219790
SCANS=8307
26.712914	11.0
38.697147	11.0
74.475899	11.0
83.086357	98.0
109.066498	70.0
111.045319	138.0
111.080078	115.0
145.103241	103.0
184.112381	11.0
262.964722	11.0
266.480927	11.0
280.874054	11.0
281.097839	73.0
361.196198	97.0
361.237213	79.022728
362.163971	52.0
363.210846	84.0
426.4599	11.0
440.652466	11.0
446.195465	11.0
449.57254	11.0
482.330994	11.0
535.167908	11.0
592.645447	11.0
619.993652	12.0
899.022278	11.0
939.804626	11.0
953.819702	11.0
1014.19574	11.0
1109.656372	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219791
PEPMASS=363.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=protirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
INCHIAUX=XNSAINXGIQZQOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219791
SCANS=8308
56.052361	390.576935
69.046242	290.200104
70.067444	11532.207031
70.076248	194.145126
81.046318	513.69519
83.062187	1860.749634
83.07148	62.758743
84.046043	5775.961914
86.061172	282.151215
93.046272	851.956543
95.061295	394.336029
95.068535	104.502319
96.045288	73.604759
108.05542	194.076599
109.040886	337.166199
110.072205	23084.423828
110.082314	64.688332
110.08551	77.086479
111.055893	84.77433
111.089714	11.20083
112.039948	107.600204
114.057167	36.587917
115.087509	5284.799805
115.098679	188.471115
120.05632	94.517769
121.040588	86.331268
122.072083	144.10498
134.070343	121.308075
138.066238	145.270187
148.051071	58.037476
148.08699	831.836243
149.070419	95.660789
159.057907	102.913086
161.082718	79.499794
166.061081	1298.516846
176.081711	4332.874023
176.0896	236.863083
176.106903	60.634285
177.079193	35.471107
177.145081	14.459132
203.08873	69.038467
204.07695	1063.450806
217.111145	43.221066
221.051163	42.831165
221.102768	11287.987305
221.121994	57.625935
222.807312	19.146568
222.866745	21.388876
231.090073	85.234894
234.133316	82.955849
235.116623	133.900024
235.123428	47.508472
249.088623	62.611519
249.0979	4522.875977
263.111877	468.829895
346.147797	77.966553
363.176819	279.705933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219792
PEPMASS=295.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propoxycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219792
SCANS=8309
42.037376	207.677765
43.057961	176.850876
44.052959	8182.167969
53.041245	924.308777
57.059319	113.380119
65.042152	155.683044
68.015152	216.538605
70.067444	282.958466
72.082962	14779.238281
72.093155	47.750874
79.04451	111.429825
80.041801	25.895906
80.051605	17559.212891
92.049683	142.800583
94.066437	89.963745
98.097313	241.312881
100.113487	43171.976562
100.124947	486.607025
100.72084	26.950293
100.995987	23.447952
101.109886	214.823395
101.664452	44.036259
106.067108	573.470764
108.045403	6083.636719
108.05336	215.14444
108.667023	37.723976
115.05645	196.832748
117.058678	275.059082
120.081207	254.194153
122.060699	1695.148315
122.099365	213.126312
132.081329	389.380127
134.060715	942.117554
134.070282	174.57486
135.960083	150.222229
136.003052	94.280701
136.015213	123.665504
136.039871	56120.460938
136.053909	498.692993
136.377609	10.361988
136.604797	57.864609
136.630173	22.859648
136.834183	33.239765
136.846878	35.570175
137.035645	210.290375
137.195526	12.533917
137.410843	48.090645
137.781296	17.656141
138.056473	293.363159
150.091644	4731.113281
160.076752	760.036316
178.086487	13394.942383
180.065704	1205.979614
222.11293	1134.554688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219793
PEPMASS=329.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfapyrazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2ccccc2)c(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C16H16N4O2S/c1-12-11-16(20(18-12)14-5-3-2-4-6-14)19-23(21,22)15-9-7-13(17)8-10-15/h2-11,19H,17H2,1H3
INCHIAUX=MTERSQYMYBGZTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219793
SCANS=8310
40.818298	105.0
42.036293	123.0
65.04097	2374.0
65.053307	12.0
66.03614	256.0
68.052429	89.0
68.061501	46.0
68.735603	75.0
77.041138	679.971497
79.032066	50.0
79.057198	61.0
80.053162	153.0
91.043716	95.0
91.052979	195.0
92.050705	5419.129395
92.061058	107.0
92.314392	35.0
92.549934	24.0
92.858414	11.0
96.057602	127.0
96.08223	123.0
97.074646	88.0
103.045349	100.0
104.050323	440.0
105.056854	258.0
106.066261	1156.372192
106.074066	73.0
108.04538	3278.504395
108.427536	27.0
108.679527	29.0
109.012154	112.0
111.630005	11.0
112.020294	28.0
115.054802	201.0
117.059151	108.0
118.065842	480.0
119.061256	403.5
128.049011	229.0
129.059509	585.0
130.064484	1363.0
130.819427	38.0
131.060272	2261.0
131.072922	109.0
131.877792	53.0
132.043777	106.0
132.292953	31.0
132.907837	13.0
133.076355	644.964966
140.016434	562.0
144.079254	100.0
144.895813	27.0
145.076111	3109.0
145.090607	61.0
146.032349	42.0
146.058914	75.0
146.400772	11.0
150.029785	65.0
155.059097	1199.0
155.768234	25.0
155.979996	46.0
156.009888	1077.561523
156.018417	190.438446
157.076431	63.0
157.143372	33.0
160.08461	116.0
160.164108	13.0
166.289856	13.0
171.081299	11.0
172.077011	117.0
172.087006	10481.222656
172.823624	58.0
173.001236	39.0
173.216141	40.0
173.410492	40.0
173.439453	39.0
173.733292	12.0
173.932068	13.0
174.025299	70.0
174.056381	34.0
174.114395	71.0
174.292664	32.0
175.066925	25.0
175.106415	187.0
187.097198	64.0
236.046814	668.184204
236.073242	22.0
255.178162	38.0
329.107605	1048.320801
333.022308	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219794
PEPMASS=560.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AGN-201904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
INCHI=InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)
INCHIAUX=PPCGSVWOZKNPCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219794
SCANS=8311
59.063351	122.0
109.03183	78.0
122.099503	111.0
127.65213	11.0
136.076981	282.0
151.098862	404.0
151.433517	11.0
164.059433	97.0
166.083328	115.0
166.089401	75.0
167.033966	70.0
180.046448	116.0
182.044662	103.0
186.968323	130.0
198.057938	665.79364
215.001816	95.0
241.038788	97.0
255.056259	198.0
255.065262	91.0
267.124176	87.0
282.045135	314.0
400.450317	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219795
PEPMASS=303.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BDM-31343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
INCHI=InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2
INCHIAUX=SSTGJZVDCOEUFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219795
SCANS=8312
28.637503	45.0
42.399559	128.0
52.024319	135.0
54.035912	107.0
55.057766	97.0
56.052734	215.0
67.056847	561.290588
82.028564	163.0
82.066231	172.0
84.046074	87.0
84.082512	2562.887695
84.090714	87.0
92.050507	120.0
97.040604	65.0
109.048225	38.0
109.955414	44.0
110.061607	464.0
125.01931	298.0
139.005585	84.0
151.08725	864.0
151.45285	11.0
165.984177	114.0
214.136795	58.0
285.27829	11.0
571.202393	11.0
633.937378	11.0
779.715759	11.0
1241.480835	183.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219796
PEPMASS=329.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci-225 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1
INCHI=InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
INCHIAUX=FVIVKIGLBDRWNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219796
SCANS=8313
43.05719	82.555893
44.053165	211.527847
58.997093	67.444725
68.052505	124.135818
69.047142	76.731766
70.067314	488.740112
75.024414	93.408989
78.036743	137.869156
95.030388	175.396622
97.013016	95.884712
104.049484	54.716396
111.027336	236.851532
113.041573	43.491222
121.046638	29.378386
122.007034	64.691254
122.040298	154.176498
124.022926	105.213257
132.067719	43.714237
133.043228	48.963669
136.021606	204.278717
138.039017	273.153137
146.073929	119.324394
148.022873	34.577103
149.016541	225.532455
154.065506	84.964325
159.061829	53.282742
163.032547	609.0
164.027206	235.857697
165.047363	312.217957
166.034958	20.695597
173.061386	53.954723
179.061356	25.565845
184.054382	176.75708
190.043777	66.826538
196.015427	68.142303
196.023666	53.48959
198.03299	22.462191
210.055435	96.419495
216.025742	104.393295
217.035492	41.090626
223.028442	71.825851
243.038986	442.323059
245.054932	144.175934
259.067688	156.567108
260.064667	1280.029541
261.049744	49.255985
272.065643	198.499008
284.068817	219.400696
286.080475	23647.234375
286.1008	196.999573
287.062958	35.215591
287.798645	11.555461
288.072876	204.617249
312.096558	967.70282
327.102936	93.860916
327.108795	224.064056
329.122986	3066.138184
330.12149	60.791592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219797
PEPMASS=395.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL234221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1
INCHI=InChI=1S/C20H21F3N2OS/c21-20(22,23)14-6-7-19-17(12-14)25(16-4-1-2-5-18(16)27-19)10-3-9-24-11-8-15(26)13-24/h1-2,4-7,12,15,26H,3,8-11,13H2
INCHIAUX=VPEWGOQNZXKRFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219797
SCANS=8314
41.042366	50.351936
42.037884	95.214813
43.021313	74.65094
43.057491	183.888428
44.02853	68.429283
44.052963	531.668884
44.058342	56.845829
53.041927	50.568092
55.056599	15.955819
58.068069	93.065819
67.04435	83.110985
68.05146	336.065674
69.037811	59.658173
70.067574	927.304016
72.046631	227.114487
72.082603	141.845505
82.067375	2139.953369
84.082397	917.887268
86.062294	577.264526
100.040611	123.224838
100.076889	38160.117188
100.089386	165.637894
100.367081	33.219017
100.373375	21.219191
100.680901	13.046183
100.955238	26.923136
101.032425	41.026096
102.071968	176.294525
110.097908	429.088806
117.07196	41.873062
128.03978	19.929272
128.095291	21.525703
128.107513	15182.899414
128.115585	80.697655
128.121078	77.807861
248.068466	312.610352
275.091187	312.836029
280.039551	2947.371826
308.071838	861.875488
395.139984	3092.158936
397.1315	47.141354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219798
PEPMASS=480.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCX899 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]
INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219798
SCANS=8315
23.079405	33.501911
44.053329	91.37645
45.034866	26.225464
54.035183	72.25354
56.0285	211.88028
56.053074	425.613373
68.052429	62.85091
69.059868	1335.424927
70.067482	7274.79248
70.074028	123.412209
73.068077	129.396103
89.11676	24.482424
91.055779	348.590698
96.081841	472.5065
97.023895	33.401394
97.057625	37.927166
97.07885	17.789694
97.089966	18773.804688
97.101608	207.802322
97.828766	12.429838
102.056404	152.912811
115.056412	37.960564
117.070305	886.586243
117.075989	51.486813
125.083977	4770.800781
125.092911	36.274014
125.099174	25.276602
125.107719	35.15535
126.081367	32.972485
126.093758	23.058805
127.099586	176.015884
130.086304	410.599091
130.092911	39.255695
134.096863	259.11792
140.071457	30.747612
141.102142	38.383125
142.086182	64.513817
143.093658	56.907135
144.102417	75.406136
160.111526	370.861633
162.127106	100.585808
172.094223	31.556965
174.113617	16.815895
199.115936	21.026596
206.117599	59.848499
208.132309	36.543526
234.136139	21.300894
234.148834	2294.168457
235.144165	30.676561
241.152679	37.464729
331.196228	49.162273
332.207947	20.718746
359.190155	29.289919
359.200073	27.60174
433.232819	62.427109
433.238495	20.489613
434.234039	60.634399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219799
PEPMASS=425.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zibotentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1
INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219799
SCANS=8316
42.040287	47.259369
53.028984	45.352043
56.053368	40.343147
67.031425	179.88446
68.051132	52.183872
80.038284	63.226002
82.055199	65.728218
83.06208	147.848251
93.045204	28.443449
94.054008	434.495514
96.05658	492.34259
108.054993	25.774683
109.0644	781.480774
110.072456	2620.237061
111.056519	151.778564
121.065392	79.891029
121.079071	47.816547
122.049179	55.795788
124.050522	231.090515
138.06192	71.955917
138.067108	525.257507
139.074112	4336.776855
153.056992	218.929459
179.063004	77.926048
180.044708	41.268692
182.059738	111.051834
182.064636	20.380999
222.066238	84.827477
223.074661	199.345367
236.081436	30.96583
237.08992	662.352112
305.104706	105.616005
318.135498	78.431641
319.118958	26.87751
320.115845	36.195621
361.140991	519.108948
425.102142	432.227936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219800
PEPMASS=447.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zibotentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1
INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219800
SCANS=8317
111.078125	138.0
125.053505	57.0
139.07225	86.0
151.039505	91.0
159.985275	65.0
161.055817	128.0
162.135925	73.0
169.061783	90.0
181.062744	28.0
182.057373	148.0
247.044937	21.0
267.065125	102.0
275.055023	73.0
275.135773	129.0
361.156433	45.0
443.26947	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219801
PEPMASS=262.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufuralol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1
INCHI=InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
INCHIAUX=SSEBTPPFLLCUMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219801
SCANS=8318
39.026669	258.73877
41.042217	735.233948
42.038544	116.571686
57.072926	4717.106934
60.046253	142.057541
67.043648	402.160217
68.053253	124.592003
77.040123	568.308594
79.055794	460.987213
80.051651	189.701599
82.031242	201.069153
86.098648	147.079483
91.055969	2366.213623
93.070953	140.631104
103.056297	609.858826
104.998062	16.68425
105.024208	40.206997
105.070984	10569.049805
105.080132	195.851669
106.066185	79.617165
115.055107	2253.397217
115.068771	35.944477
116.066597	131.684143
117.057182	388.654999
117.070702	1201.612915
118.080284	66.664055
119.085434	352.834991
121.065979	30.585728
127.054253	331.98999
128.062637	4577.987305
130.066147	1826.686523
131.049484	534.497986
131.073364	2230.177002
131.084213	303.748505
132.057556	1162.31958
132.068832	14.057337
133.065216	2884.906982
133.101654	3914.69873
133.113724	49.50058
141.056686	149.728867
141.071106	365.572845
143.0737	152.377014
143.086395	2417.902344
144.056244	170.784821
144.081467	416.22049
145.08844	650.081726
145.100983	351.040588
147.080902	86.858742
152.062576	203.298401
153.070129	606.27887
154.06459	311.138794
155.073944	464.484467
159.067917	5255.37207
159.080231	513.720154
159.087021	46.093582
159.097885	38.258369
160.111938	4075.714111
161.070206	74.759224
161.096069	8546.393555
161.109726	43.984943
161.774155	23.195755
162.490753	11.287063
167.07254	48.745804
169.088196	115.639519
170.09642	503.346588
171.081299	84.67028
173.077667	10.717404
173.083969	239.662079
187.097458	57.356476
188.106918	11581.080078
188.11763	134.036301
188.128433	12.459093
189.173874	16.646626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219802
PEPMASS=363.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LU-302146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=IUOKTIGWXRJRIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219802
SCANS=8319
42.037621	851.281982
43.0214	4782.447754
53.042446	78.299438
65.041306	275.451691
66.035774	439.848328
67.019997	431.7901
67.044434	237.819702
77.040604	208.48204
79.056267	637.464355
80.052078	188.600296
82.066879	15231.924805
83.063072	312.863007
84.046242	1023.382812
91.05574	4127.84375
91.063042	139.135956
103.054039	112.518303
105.034508	1046.027954
105.070877	957.724121
107.049904	251.842392
107.061684	3514.309326
108.045639	2345.592285
108.054863	148.518372
115.05442	648.768433
117.070984	774.92218
121.065445	6285.513672
121.07975	90.082375
125.009666	70.707878
125.032425	51.580853
125.061325	129.362961
125.071609	109466.546875
125.08522	1273.164185
125.165932	34.427818
125.396408	75.875092
125.403999	93.77269
125.674416	34.754436
125.691055	18.753721
125.840668	20.420465
125.868958	21.295742
125.959808	39.722843
126.055626	33.368813
126.066872	407.904541
126.100853	11.22505
126.143982	17.112467
127.246284	28.834557
127.752495	38.026806
178.078003	182.181351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219803
PEPMASS=368.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PSI-697 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O
INCHI=InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
INCHIAUX=DIEPFYNZGUUVHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219803
SCANS=8320
123.079887	36.871952
125.014862	97.836395
154.063705	78.488815
170.097839	90.774872
182.097488	139.170776
198.091217	791.380554
210.088791	108.792946
238.086731	799.163757
285.113861	42.736404
286.122101	609.7453
287.129883	2300.485596
288.124115	72.895409
294.103546	80.139839
315.124084	66.312286
321.091644	46.670242
322.098419	281.603851
350.094452	5979.552246
350.113251	90.240891
351.084442	105.31813
352.104492	148.259064
352.132355	36.881222
368.104431	93.830261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219804
PEPMASS=363.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=protirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)
INCHIAUX=XNSAINXGIQZQOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219804
SCANS=8321
56.0434	425.815216
70.060783	12118.067383
70.070572	95.287964
83.057137	2895.554688
84.041527	6485.827637
86.056114	95.475769
93.041725	1962.895996
95.058792	1733.939331
96.043961	93.611885
110.069641	28623.199219
111.053673	84.287964
114.053772	249.436569
115.085396	6710.129883
148.086624	1451.889893
166.060684	1465.966309
176.081955	5360.660156
177.078995	272.771179
204.077682	1042.910034
221.103943	15699.144531
235.114716	273.937317
249.09848	6091.863281
263.112549	383.226776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219805
PEPMASS=295.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propoxycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1c(C(=O)OCCN(CC)CC)ccc(N)c1
INCHI=InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
INCHIAUX=CAJIGINSTLKQMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219805
SCANS=8322
39.013069	113.944878
42.024845	461.637817
44.041302	10183.800781
44.048691	232.384323
53.032349	905.784119
58.060139	128.272461
65.033302	118.259865
70.061256	1103.294434
72.076805	22910.890625
72.087029	205.328415
79.051056	115.889755
80.046051	22809.697266
80.057007	110.360863
81.098961	42.748043
91.052269	283.222015
92.047203	346.927521
94.062759	312.448792
99.954788	38.220482
99.999413	30.417318
100.096725	126.359047
100.110229	59214.898438
100.122131	482.206268
100.409081	35.889759
100.949707	52.935436
101.078781	20.524414
101.106094	180.954315
105.069084	402.989777
106.063675	1795.69519
108.042961	8303.857422
108.052116	105.83149
122.059151	2719.849121
122.095634	155.666122
132.07988	428.398438
134.059982	1291.191772
136.026321	45.922848
136.038834	83603.585938
136.05304	698.232971
136.377686	57.17297
136.385406	39.482067
136.821304	43.0
137.191376	17.119684
137.202408	40.647243
137.30188	17.469292
137.447205	40.122829
138.054199	260.070862
149.073868	71.640953
149.084183	394.363739
150.090729	7308.708984
160.074921	1273.998413
178.086334	19705.115234
178.102264	75.223633
180.065674	1439.53772
222.112213	1782.783447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219806
PEPMASS=560.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AGN-201904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2c(c1)nc([S+]([O-])Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1
INCHI=InChI=1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)
INCHIAUX=PPCGSVWOZKNPCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219806
SCANS=8323
65.034119	25.233717
77.035248	24.323584
95.07103	32.586639
109.026405	43.019398
120.079529	19.342236
121.088074	272.148834
136.075302	1291.020142
136.086746	19.890364
148.064148	89.924736
150.092102	142.4151
151.098801	1283.912109
165.023026	27.876463
166.086517	221.790527
166.097382	17.869436
180.047913	276.340057
180.056473	41.120811
198.058655	773.136536
215.000931	116.897652
215.006302	27.083542
240.038635	39.586151
253.042664	95.886978
254.052444	28.476257
255.060303	383.881287
270.045959	62.104149
282.035187	28.054869
282.045715	136.410599
283.05426	205.027481
296.139221	16.785238
328.109253	23.755663
363.065826	96.665665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219807
PEPMASS=329.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mci-225 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(-c3ccccc3F)nc(N3CCNCC3)nc2s1
INCHI=InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3
INCHIAUX=FVIVKIGLBDRWNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219807
SCANS=8324
44.041336	327.0
44.091396	12.0
44.971012	65.0
51.016129	121.0
58.058655	208.0
68.974762	125.0
70.060501	303.0
71.31646	67.0
75.019211	77.0
77.035248	67.0
82.037086	107.0
95.025093	162.0
95.040405	111.0
97.010513	116.0
103.051643	75.0
109.042145	142.0
111.024872	419.463043
112.017708	80.0
119.060417	113.0
122.040298	120.0
123.008675	116.0
124.020798	296.0
137.014389	187.0
137.619141	34.0
138.036285	282.0
146.058136	122.0
148.006409	132.0
148.019791	52.0
149.017029	308.0
155.060959	46.0
157.062271	129.0
163.032684	659.0
164.025055	31.0
165.049362	163.0
167.039963	104.0
169.076035	86.0
172.058502	63.0
179.058716	119.0
184.059387	86.0
185.051544	78.0
185.057953	180.0
189.786118	37.0
190.045853	103.0
196.040131	62.0
197.019928	105.0
199.064407	129.0
199.07106	90.0
208.140182	27.0
210.056992	108.0
210.063828	112.0
211.034668	100.0
216.025757	170.0
216.033249	83.0
222.03717	96.0
223.032913	69.0
224.040298	86.0
243.038818	337.0
244.058197	88.0
245.048019	29.0
245.062759	76.0
260.067474	1358.909058
260.173615	142.0
269.054016	82.0
284.066132	470.40506
284.113495	45.0
284.921509	72.0
285.860779	53.0
285.874054	12.0
286.004181	78.0
286.017456	45.0
286.067932	152.0
286.081146	19350.0
286.097961	137.0
286.121063	98.0
286.19812	78.0
286.905304	54.0
287.147797	35.0
287.205994	11.0
287.445618	13.0
287.520172	53.0
287.541473	28.0
287.6427	23.0
287.821198	22.0
287.903809	21.0
288.098358	24.0
288.322357	24.0
288.613098	15.0
290.424988	24.0
299.077606	99.0
312.095673	558.0
327.100098	33.0
327.114288	137.0
329.123138	2770.462158
329.137085	41.0
329.151337	86.0
330.118774	129.605118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219808
PEPMASS=395.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL234221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)C1
INCHI=InChI=1S/C20H21F3N2OS/c21-20(22,23)14-6-7-19-17(12-14)25(16-4-1-2-5-18(16)27-19)10-3-9-24-11-8-15(26)13-24/h1-2,4-7,12,15,26H,3,8-11,13H2
INCHIAUX=VPEWGOQNZXKRFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219808
SCANS=8325
42.025169	333.031006
43.009144	112.925079
43.046078	62.154957
44.041279	1000.489685
55.0382	50.962315
55.048012	257.9711
58.059628	295.0242
67.036896	16.900347
68.044739	710.732727
69.028564	168.301834
70.060806	2091.535645
71.04493	352.164551
72.040413	201.950882
72.077255	256.539062
77.03582	74.660378
82.062057	2431.255859
83.069847	221.58905
84.077591	1444.01062
86.057579	1052.863159
98.058739	122.784782
99.934464	44.694283
100.030487	28.45644
100.03524	21.552441
100.054474	84.030548
100.063759	36.178959
100.073875	56864.503906
100.085457	645.914124
100.364166	30.994812
100.369942	38.831223
100.426132	44.365883
100.708008	22.159414
100.734184	21.541851
100.790932	38.915638
100.86132	21.783985
100.905144	32.644722
100.94545	10.402528
101.071159	117.99897
101.259048	37.443604
101.551552	27.680111
101.571617	10.718125
101.727646	20.238485
102.069603	130.075531
106.062546	63.536587
108.078728	58.216976
110.094322	660.80835
113.081505	62.475925
117.068794	51.808147
127.842033	30.124771
128.089508	93.929977
128.106079	25035.595703
128.11908	151.34993
128.787842	26.688929
128.979828	37.610806
129.027695	12.596728
129.089661	48.346191
129.101578	93.227798
130.064545	64.225807
131.073166	45.758728
174.052307	68.839813
230.026718	38.228886
239.077789	78.311073
247.062241	58.425526
248.064499	242.457275
248.071289	286.595947
262.049622	239.287155
267.033966	186.334183
275.089722	93.207619
280.039856	3593.454346
281.038147	301.179626
290.081787	58.957893
308.072418	1071.591431
395.139923	4640.922852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219809
PEPMASS=491.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sapacitabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2C#N)cc1
INCHI=InChI=1S/C26H42N4O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)28-22-16-17-30(26(34)29-22)25-20(18-27)24(33)21(19-31)35-25/h16-17,20-21,24-25,31,33H,2-15,19H2,1H3,(H,28,29,32,34)
INCHIAUX=LBGFKUUHOPIEMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219809
SCANS=8326
57.063896	492.421631
71.081238	388.211426
81.066109	85.305855
94.038551	391.866302
95.021797	643.387024
112.049278	19208.800781
112.06385	167.188675
113.035698	124.994865
113.044815	184.504059
350.282135	1020.362305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219810
PEPMASS=425.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zibotentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(-c3nnco3)cc2)nccc1
INCHI=InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
INCHIAUX=FJHHZXWJVIEFGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219810
SCANS=8327
56.043194	77.769035
67.024429	457.123138
67.037086	26.883213
70.023689	89.569443
80.944832	12.91162
82.049347	327.065948
93.042511	80.050568
94.050087	1152.425293
96.053505	1278.197266
96.065269	40.862835
108.053955	66.808022
109.061859	1905.349487
110.069664	4506.986328
111.084778	107.42012
112.059685	123.468552
113.070503	57.406914
121.061897	448.171326
122.046654	240.051483
124.049347	372.856445
138.065277	1815.924805
138.079849	57.63747
139.073364	8426.271484
139.088287	72.954353
140.204865	21.076567
152.049255	230.064117
153.056732	399.806671
167.057037	103.946014
180.04538	79.176537
181.077057	85.122047
182.059586	150.307327
197.072098	64.827866
222.063797	257.009888
223.074493	330.801849
237.090622	1269.946411
263.090973	89.535576
286.029968	41.516895
287.094238	51.962807
288.08548	61.110596
302.056458	21.073624
303.11557	63.259644
305.101929	75.116386
318.135376	345.472321
346.122223	59.556042
361.141235	1054.278564
425.101227	527.468628
425.115936	172.774292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219812
PEPMASS=262.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufuralol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2oc(C(O)CNC(C)(C)C)cc2ccc1
INCHI=InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
INCHIAUX=SSEBTPPFLLCUMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219812
SCANS=8329
39.013466	73.096336
41.029507	569.44812
42.024937	114.379402
43.00985	177.385345
43.011768	56.507027
44.004852	104.512428
54.027714	229.567917
55.048138	164.274506
57.063961	4590.309082
58.071659	51.675262
60.038998	146.792969
67.037003	499.534821
77.035263	799.73584
78.028305	61.06469
79.051079	781.407471
80.045952	74.303986
82.026184	286.952789
86.092712	53.645069
91.051582	2085.046875
92.047234	62.631905
93.06662	303.903168
94.037422	38.854855
103.052444	771.268677
105.068451	12247.375977
105.079933	42.992191
105.726227	32.616211
107.048508	90.748924
115.052994	2159.770752
116.048454	102.478889
116.06163	182.299423
117.068817	1585.74292
118.037758	34.090519
119.047989	77.009277
119.084358	415.477356
121.065628	145.381165
127.053116	579.378052
128.061142	4306.073242
128.077133	24.699965
130.064224	2052.928223
130.075684	13.907762
131.048264	916.279053
131.064072	202.358429
131.071991	2718.678223
131.086899	248.31572
132.05191	30.816721
132.071976	43.271538
133.064056	3718.731934
133.100571	3821.13916
133.113464	41.517246
141.069778	215.44014
142.064636	196.969849
143.0849	3358.32959
144.058456	169.924515
144.08139	597.697998
145.076996	46.333492
145.095291	80.314941
145.099701	86.907288
147.080826	95.023323
151.055649	44.977432
152.062149	242.565964
153.069138	490.08728
154.078979	39.014221
155.057526	171.463318
155.073624	478.946106
158.060684	105.197655
158.096848	30.669722
159.067383	5028.4375
159.08078	571.009155
160.112183	3636.36499
160.122925	20.295385
160.130035	57.892914
161.096008	10126.958984
161.105637	36.876457
161.489334	21.54315
167.07605	48.27845
168.0811	202.354568
170.095657	569.058289
172.089813	101.247475
173.083328	219.170975
188.078491	54.56126
188.106888	13471.984375
188.12352	32.572186
188.145264	13.078696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219813
PEPMASS=341.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defosfamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(NCCCO)(OCCCl)N(CCCl)CCCl
INCHI=InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)
INCHIAUX=FQWNGSKQHPNIQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219813
SCANS=8330
56.043385	142.584824
58.05883	148.432785
62.994549	1352.766968
64.991951	109.813797
94.002342	108.623047
97.997879	145.987625
104.026566	46.66713
105.941666	62.077721
106.003922	55.481853
106.041504	309.901367
109.998314	1296.361572
120.020325	145.241577
123.970322	80.420723
138.030991	808.34259
140.002411	327.275452
141.983826	38.354362
141.998535	115.238899
142.018021	294.880188
155.997833	103.314392
171.992767	454.852417
200.018951	77.771255
202.021713	46.278908
233.002106	82.347496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219814
PEPMASS=363.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defosfamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(NCCCO)(OCCCl)N(CCCl)CCCl
INCHI=InChI=1S/C9H20Cl3N2O3P/c10-2-6-14(7-3-11)18(16,17-9-4-12)13-5-1-8-15/h15H,1-9H2,(H,13,16)
INCHIAUX=FQWNGSKQHPNIQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219814
SCANS=8331
62.994091	148.983902
78.003632	39.391003
106.041679	311.600647
108.037315	36.566765
109.998711	184.033829
114.010315	44.479267
120.022629	44.047203
135.032425	32.334671
200.022354	76.59874
225.056	31.084106
243.068054	73.357376
305.060547	282.005585
307.055389	106.671318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219815
PEPMASS=303.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BDM-31343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
INCHI=InChI=1S/C14H14N4O2S/c15-6-3-12(19)18-7-4-10(5-8-18)14-16-13(17-20-14)11-2-1-9-21-11/h1-2,9-10H,3-5,7-8H2
INCHIAUX=SSTGJZVDCOEUFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219815
SCANS=8332
55.022327	225.90033
56.04393	638.083252
67.049934	872.767883
68.00869	56.331142
80.044739	50.815701
82.026169	118.744675
82.062698	84.604523
84.077705	2098.438721
84.090096	47.236168
97.039314	102.875237
110.058525	1014.750366
150.996445	62.096844
151.086884	872.868286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219816
PEPMASS=480.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCX899 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]
INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219816
SCANS=8333
42.024487	15.586975
43.046078	30.504684
44.041344	263.364258
45.026268	146.664886
54.027412	414.466827
56.019661	665.642761
56.043411	919.97821
58.059475	86.062599
68.044647	151.215866
69.052994	3514.821289
69.572624	10.818166
70.025772	20.674406
70.04921	53.44334
70.055069	48.546871
70.060692	17507.472656
70.068573	151.058243
70.070091	52.538517
70.074959	26.742044
70.700531	10.969334
70.748932	11.710156
70.805336	15.522197
71.058037	94.104111
71.210373	14.211827
73.060768	205.363144
82.062187	263.069672
91.051643	748.255371
96.04216	44.164959
96.078804	851.724243
96.086311	123.277199
96.940056	13.978902
97.049904	34.585815
97.070923	45.724339
97.086525	47658.296875
97.093437	29.689928
97.098412	354.256073
97.333092	31.442326
97.37278	38.929806
97.58326	15.460856
97.69706	26.666998
97.881691	10.050141
97.989815	63.421543
98.051857	13.444067
98.057121	38.291824
98.08313	135.803741
98.275421	25.582836
98.312355	17.635616
98.793541	10.99676
102.053482	524.787476
114.052528	98.59848
115.05262	46.686871
117.068428	1864.957764
125.082527	11526.396484
125.092407	57.445171
125.097397	16.726675
125.103035	120.664787
125.993774	30.516033
126.093536	28.684984
127.097565	315.712006
130.085724	1226.64209
130.095734	97.24054
134.095825	924.772034
134.106567	28.949209
139.087402	78.979469
142.086456	267.68158
145.10556	42.257397
153.078873	56.495377
153.100708	45.123745
160.111526	811.225769
160.119019	37.392529
162.128098	254.980591
170.082977	57.502884
172.097687	95.904594
174.111526	134.803055
199.119659	91.798958
206.111969	38.683208
206.119934	112.148468
208.13385	394.747437
234.149429	4869.953613
234.170715	26.778091
235.168823	55.785912
241.154236	21.859264
257.162628	41.687119
259.178406	112.227104
260.185028	32.425774
331.206421	106.156746
359.197845	193.770569
360.197388	54.73848
433.234192	166.193024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219817
PEPMASS=502.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCX899 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)OCCCO[N+](=O)[O-]
INCHI=InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
INCHIAUX=YGMKQTIZFBBSRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219817
SCANS=8334
123.041023	391.59436
124.036308	74.661636
149.080582	148.719254
163.084671	519.276428
214.096085	87.868134
221.100327	56.055111
228.098175	261.429993
235.106796	63.041817
255.121552	34.15329
263.136719	94.562592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219818
PEPMASS=363.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LU-302146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(OC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)n1
INCHI=InChI=1S/C22H22N2O3/c1-15-14-16(2)24-21(23-15)27-19(20(25)26)22(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
INCHIAUX=IUOKTIGWXRJRIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219818
SCANS=8335
39.01342	67.491112
42.024849	1661.141846
42.031071	158.979614
43.009239	7691.731445
43.01762	96.191231
53.032097	134.348572
55.048485	267.88269
65.033348	438.314911
66.029335	555.306885
67.012978	759.236633
67.024376	872.836121
67.030724	152.606186
67.03698	663.286499
68.016632	102.08857
77.034744	526.763489
78.039589	89.558762
79.050636	501.685028
80.046043	1323.266357
80.056801	144.843887
82.061913	28234.603516
82.073563	284.694733
82.977135	14.911298
83.056778	325.282379
84.04155	1782.249756
84.052467	65.588203
91.051682	8470.661133
91.061234	139.877014
92.405678	28.797222
105.031769	1642.14502
105.041412	106.314781
105.06855	1934.045532
107.047127	323.124969
107.058647	8166.894531
108.042717	4712.688477
108.05629	74.253265
115.052605	2352.60376
117.068428	1463.264282
121.063828	13649.536133
121.078743	163.642151
124.681404	50.532238
124.893036	193.991547
124.901222	61.783684
124.948494	58.811066
124.961182	28.73745
124.99279	86.768089
125.021454	13.620128
125.02964	31.116253
125.041901	88.564583
125.048317	81.00322
125.056976	106.314781
125.070633	222631.484375
125.083572	6035.769043
125.156265	54.158833
125.1698	54.324951
125.303787	17.073898
125.322586	39.213936
125.394547	574.1521
125.401482	504.50943
125.578979	30.656721
125.614845	17.144258
125.63298	35.337269
125.648399	51.178947
125.66745	34.677208
125.681313	27.340996
125.695404	21.891235
125.713005	23.416342
125.778404	25.850332
125.861214	47.025257
125.923737	24.067909
125.933701	27.587662
125.997612	23.741673
126.026207	29.737501
126.035255	28.146654
126.04882	77.917099
126.065918	348.60611
126.12796	18.627068
126.390381	16.330746
126.400612	26.320572
152.061737	84.193375
167.085571	201.827499
178.076889	199.84906
183.080063	304.635712
193.104187	101.617996
195.11351	106.478081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219819
PEPMASS=368.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PSI-697 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c2ccc3c(CCCC3)c2nc(Cc2ccc(Cl)cc2)c1O
INCHI=InChI=1S/C21H18ClNO3/c22-14-8-5-12(6-9-14)11-17-20(24)18(21(25)26)16-10-7-13-3-1-2-4-15(13)19(16)23-17/h5-10,24H,1-4,11H2,(H,25,26)
INCHIAUX=DIEPFYNZGUUVHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219819
SCANS=8336
103.053108	155.354172
141.071304	88.956833
142.064545	140.254196
143.083817	83.408211
154.06572	304.433716
155.084229	94.325264
156.044052	281.331421
156.087479	65.912231
165.069397	55.899181
167.072632	891.797241
170.096054	250.075729
181.088013	163.566605
182.060028	92.157425
182.095749	1436.801514
195.067093	64.811493
196.039612	97.294693
198.092163	4462.125
209.048599	85.895912
209.081589	61.614143
210.091797	769.49054
238.086243	4270.242676
258.089081	99.231461
259.09845	168.190414
259.106537	79.156654
259.136871	54.659374
272.103455	72.60524
286.123169	2970.404541
287.130676	15432.046875
288.149353	83.42083
294.094574	81.120598
294.10379	1065.19104
314.119171	97.74958
315.126434	404.056122
321.08667	170.924408
321.093506	259.066071
322.099518	1334.546509
349.884949	20.268139
350.036255	83.497108
350.094513	35800.25
350.11969	177.446991
350.996643	18.179937
351.121399	77.178711
351.764008	13.871127
352.040955	27.706152
352.077667	43.764584
352.115601	138.428375
352.451721	31.5804
352.707977	11.388899
354.035828	12.724683
368.107208	656.807129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219820
PEPMASS=341.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terguride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
INCHIAUX=JOAHPSVPXZTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219820
SCANS=8337
42.025051	41.188057
44.005329	1733.822388
44.011772	59.804321
44.041927	507.207947
56.043491	500.028534
58.059505	140.883301
68.044861	91.664894
70.060791	525.810425
71.05674	699.219971
72.040703	6595.474121
72.047256	178.533081
72.077362	117.843178
74.092941	437.713989
84.078262	252.945984
94.063499	121.764191
99.053772	7847.532715
99.074028	57.472511
100.074295	2545.351074
111.054626	222.317337
113.070938	143.538071
125.071129	334.813873
128.060974	199.567734
129.068878	1216.26355
130.064819	236.428528
141.068542	478.648499
141.078033	102.087257
143.070419	219.163345
143.085236	239.326935
144.080109	479.878357
154.065689	1415.60498
154.072098	106.747864
156.080505	6612.642578
157.073135	40.156574
165.071152	585.721924
166.082993	64.007355
167.072128	741.070618
167.086472	416.576355
167.09877	14.113806
168.080475	3211.443848
170.096222	3755.775879
179.074249	114.581779
182.087189	59.083553
182.097305	608.161072
183.092896	190.465897
192.081161	197.472778
194.096527	3038.565918
197.072845	65.597115
197.108688	270.090088
208.099854	37.737904
209.107132	228.749634
211.122635	181.94693
221.1008	53.933327
221.110062	78.432114
222.110168	45.681641
223.124359	620.912598
225.139099	7713.798828
237.100555	209.355743
240.149307	63.093121
241.155914	35.145908
268.089355	55.404442
268.144745	28280.648438
268.163391	177.428665
269.100098	16.880325
269.133606	38.32291
269.823914	22.993917
341.233643	1385.963135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219822
PEPMASS=288.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126320-77-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c3c(ccc2)nc(S)n3CC1C
INCHI=InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)
INCHIAUX=WTTIBCHOELPGFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219822
SCANS=8339
22.450579	11.0
36.997334	116.0
41.029419	288.0
41.033566	110.0
41.039604	150.0
41.444214	48.0
55.030968	11.0
58.059505	138.0
69.065498	781.0
77.034172	112.0
84.418915	104.0
92.047997	129.0
94.377228	11.0
105.05455	207.0
119.058823	172.0
119.063965	113.0
127.666565	11.0
131.059418	155.0
131.069641	105.0
136.020874	216.0
147.065903	116.0
150.023376	102.0
163.032104	1511.563354
163.040848	124.0
164.10144	66.0
164.181931	55.0
170.08429	78.0
201.048004	88.0
212.71936	120.0
212.737686	64.0
220.090088	1034.0
290.210602	115.0
347.68103	11.0
475.635162	11.0
546.358276	11.0
569.071533	11.0
660.604004	11.0
772.692139	11.0
860.959839	11.0
1149.909302	11.0
1189.654297	11.0
1200.272583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219823
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219823
SCANS=8340
41.030544	136.438568
52.996643	200.438568
70.06144	163.833588
82.136986	10.695179
165.984772	50.32037
167.002563	121.662514
172.058426	231.839813
173.050873	233.576355
173.064224	307.880219
181.012146	159.458771
182.083481	142.779144
194.005417	1066.057495
196.00087	154.180389
196.018524	99.769829
199.066132	223.682724
200.050552	1199.84729
202.089844	236.132187
207.01207	182.909805
207.023987	240.36235
213.086731	137.314148
216.056137	84.524109
221.071442	176.363922
223.042084	65.337486
224.016479	84.68895
226.010284	125.993774
227.060852	565.919067
229.080093	222.925354
235.901199	10.695179
236.015121	129.636078
236.026535	459.557434
236.050552	2648.68457
241.073013	193.278381
246.100403	57.967335
249.02092	140.748047
249.058441	158.127518
250.103104	93.486778
250.997864	86.561432
255.091934	225.816467
263.038818	2335.351562
264.045715	8768.776367
265.033722	113.631416
266.041565	1187.003418
266.055603	562.174072
269.108246	1105.422607
274.076813	172.047455
277.01535	257.625183
277.05603	293.13382
279.028717	131.758942
287.1427	305.082336
290.025269	179.105743
291.033447	400.990814
293.031555	128.385696
294.08078	127.160187
295.212036	39.892689
303.070038	436.249481
305.085114	27339.642578
306.181824	42.267498
306.588684	10.609642
307.098511	226.610168
309.043549	699.194397
320.057526	149.539154
328.08371	385.000519
348.091248	2118.380615
349.076294	1215.808716
366.103149	161.892685
368.096375	68.015549
381.696167	10.304821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219824
PEPMASS=355.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iclaprim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1
INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219824
SCANS=8341
43.020809	857.658325
54.027813	260.908661
60.05061	2903.327393
65.035217	239.001144
67.050209	529.388855
68.032158	262.200043
77.035889	426.149109
79.051193	479.636902
81.041565	3790.534424
82.047699	197.002213
84.076569	103.094925
85.046989	310.639313
91.051865	181.376358
105.042839	180.270264
106.040459	368.034821
107.061462	96.481071
109.074707	165.660843
110.058266	3271.888672
115.053673	205.406418
121.075508	178.147705
123.066017	7518.04248
126.04744	112.634636
129.068741	451.553589
131.049515	162.109543
131.061142	192.46022
135.066223	871.151306
137.0802	514.776001
139.037872	101.879318
141.069199	1164.5271
145.064621	139.801483
147.042496	166.514862
147.066101	342.08194
148.07402	819.843445
149.081711	953.833008
152.062027	420.702393
153.055847	124.744484
153.068451	1405.135864
155.061142	224.880493
155.086609	494.749481
157.063278	197.920914
158.074036	151.457855
159.09198	212.669037
161.082794	906.848083
163.09639	645.399597
165.070831	298.913177
167.071732	573.696289
167.083786	214.320679
168.044174	115.175369
169.063644	593.694397
173.058884	150.918396
174.092041	552.459839
179.085358	181.1772
181.051987	232.911346
181.063843	471.62146
183.07988	769.121216
184.074173	80.202591
184.088577	1615.251099
185.056854	80.952965
185.082886	74.075264
186.089188	177.882614
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195.080215	609.504028
197.059204	620.560242
198.066254	913.146606
199.097382	286.868011
201.092499	326.949432
201.107483	157.170654
201.115448	341.256073
202.068237	79.710182
204.080627	140.53421
211.060806	86.019012
212.084518	872.803589
213.091766	2438.989014
215.069595	686.869934
216.10141	158.863251
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221.085785	141.16777
227.084778	139.211319
229.064133	102.303383
230.077606	204.896378
230.093735	1493.378418
231.065659	80.614891
231.074768	78.70549
232.083267	213.718765
235.100342	460.178467
236.06897	151.232941
237.089249	88.497284
239.081268	204.896378
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239.102493	99.006393
242.081543	625.367798
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246.065552	86.17923
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254.080475	610.476257
255.07579	246.107101
255.088821	2035.017334
256.096924	375.89447
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257.103821	318.950226
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266.079712	298.074585
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269.141327	122.524185
271.083008	695.714905
271.108215	118.818542
273.098114	2982.072754
274.116974	111.137535
275.119293	300.622955
279.08609	155.419235
279.104065	254.19342
279.124298	469.141785
280.095367	1139.746216
281.103607	1438.842285
283.120239	233.585175
285.098236	1554.494751
286.118927	138.683014
287.113678	1790.813477
293.10141	233.232956
293.138062	463.725891
294.146606	680.195435
296.126556	1582.824341
297.100922	693.260742
297.13269	1587.71167
299.114227	979.937927
305.113647	378.325684
305.139679	152.611008
309.135925	411.543365
310.10556	141.769699
310.142029	1010.401306
311.113678	1053.375854
313.136414	121.709114
313.146606	152.580872
321.134369	1611.236816
322.118408	76.86808
322.141632	1836.446167
323.126373	444.814758
323.160339	121.381386
325.129486	4754.363281
326.147034	161.605377
338.145416	98.345657
339.144989	5507.399902
353.157471	165.373474
355.176483	9338.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219825
PEPMASS=287.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levcromakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O
INCHI=InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
INCHIAUX=TVZCRIROJQEVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219825
SCANS=8342
43.009754	1373.706299
44.00502	216.817886
59.043858	1831.997803
68.044876	50.107918
69.029289	472.443695
70.06057	104.737228
72.078346	41.197716
77.035301	445.913391
79.050995	316.858521
85.05043	225.186752
86.057518	9719.333008
86.069939	80.724686
86.0755	18.135731
87.05201	79.9562
89.036438	179.616348
91.052513	112.941719
104.047203	268.094177
105.068855	261.446594
105.079895	41.623291
115.053497	161.843765
116.048813	504.002655
117.030533	119.975334
117.056366	86.040359
126.091133	21.571072
126.128372	177.862915
129.068817	63.960846
132.043839	1138.417236
133.064789	76.055664
141.057251	49.747181
144.044983	680.427307
144.134644	26.130371
145.053848	52.229439
156.045181	139.145325
156.080811	73.057167
157.065094	37.326077
158.059067	56.289932
160.07547	5091.550293
160.100174	41.923218
184.075668	494.850128
198.056244	111.930275
202.089111	31.486433
214.046097	54.330101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219826
PEPMASS=318.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCGC00014399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12
INCHI=InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2
INCHIAUX=XJDKPLZUXCIMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219826
SCANS=8343
165.068878	657.091736
190.077881	560.231689
191.085693	1893.026245
201.082581	90.576668
202.076828	251.831131
218.073517	291.089661
219.080734	9507.731445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219827
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)
INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219827
SCANS=8344
33.400024	11.0
39.789089	11.0
45.66832	11.0
52.287758	20.0
57.667557	11.0
66.028854	128.0
77.456612	11.0
92.936211	11.0
116.120872	11.0
121.164017	11.0
133.073181	100.0
145.064331	169.0
148.063736	93.0
157.074036	119.0
161.071442	115.0
173.074951	185.0
201.06781	94.0
202.784317	43.0
216.17157	11.0
236.013641	11.0
255.199036	11.0
339.679932	11.0
370.753784	11.0
376.165466	88.0
416.182709	12.0
432.370392	11.0
514.658142	11.0
542.751831	11.0
719.336914	11.0
770.162109	11.0
784.506836	21.0
848.928528	11.0
874.356995	11.0
1061.118408	21.0
1215.642334	11.0
1248.294434	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219828
PEPMASS=348.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW-114 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1
INCHI=InChI=1S/C20H15NO4S/c22-16-10-12-20(23,13-11-16)19-14-15-6-4-5-9-18(15)21(19)26(24,25)17-7-2-1-3-8-17/h1-14,23H
INCHIAUX=HWKQYGBAAMKHDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219828
SCANS=8345
58.954453	145.949066
77.035812	1331.900146
81.067131	52.491745
105.043274	75.743668
136.973221	102.652328
151.054337	69.851395
152.062424	509.038086
178.066071	522.80542
207.067535	1965.634277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219829
PEPMASS=366.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW-114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1
INCHI=InChI=1S/C20H15NO4S/c22-16-10-12-20(23,13-11-16)19-14-15-6-4-5-9-18(15)21(19)26(24,25)17-7-2-1-3-8-17/h1-14,23H
INCHIAUX=HWKQYGBAAMKHDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219829
SCANS=8346
117.05632	511.089478
130.064911	179.062271
168.081787	549.521301
170.062057	153.863739
196.079285	209.575882
225.078476	6320.521484
225.096848	46.704319
225.112991	58.521435
965.949219	10.575876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219830
PEPMASS=324.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=518021-63-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=BXQIAYMIOWYCGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219830
SCANS=8347
77.034561	655.945862
79.051498	1313.43689
104.047989	347.431183
106.06369	2456.402588
108.982361	1230.043701
110.976906	95.330841
126.993919	366.328186
134.059891	3118.501465
144.960281	3134.244141
146.956665	536.934448
160.039505	616.536316
162.972275	242.700394
172.9552	13048.405273
172.967651	2788.761475
174.952927	3040.359863
174.964371	680.455322
306.007568	630.777832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219831
PEPMASS=306.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=518021-63-1 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=BXQIAYMIOWYCGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219831
SCANS=8348
58.6451	11.0
67.048798	135.0
79.051758	106.0
81.067131	36.0
87.171486	11.0
106.980652	64.0
117.068924	92.0
119.084534	100.0
123.041878	107.0
144.0681	122.0
147.11351	122.0
173.094177	87.0
211.039032	11.0
217.142532	11.0
222.254654	11.0
262.720459	11.0
305.162231	94.0
370.693298	11.0
467.599365	11.0
482.220703	11.0
637.953735	11.0
706.588501	11.0
761.417664	11.0
975.480896	11.0
1024.785645	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219832
PEPMASS=366.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219832
SCANS=8349
41.03968	90.6269
53.002171	123.797852
58.066154	112.876724
70.065376	275.656006
147.045837	168.236542
153.060547	61.557362
154.065338	58.365196
160.042038	128.227798
161.05098	116.129448
166.063995	104.676659
166.99147	157.618393
167.060471	90.386681
172.054886	761.412354
173.052155	573.558289
181.008621	108.863205
181.074051	119.745613
182.00824	101.040825
182.061188	100.455429
183.015518	49.901321
186.05925	104.761246
194.004639	903.61615
195.025925	67.347153
195.997452	109.077538
197.003189	52.404911
200.050079	1035.548096
200.074692	63.685844
201.044601	86.510628
201.079926	176.997162
202.03183	24.50391
202.068039	320.880035
207.024551	70.106125
208.018448	107.182068
208.026886	129.751846
209.010361	38.656673
209.064255	43.334183
212.016342	60.971134
213.060455	58.80143
213.081985	116.268242
214.051178	74.909294
214.06691	176.645508
214.087982	41.202442
215.059387	94.990189
218.072983	53.007633
221.075378	78.587753
221.10936	52.146404
223.041977	108.176331
224.015091	442.43103
226.052353	307.838593
226.068863	65.484848
227.060699	652.326965
230.083542	469.05835
233.035095	55.608315
233.073044	77.48848
235.044739	93.31749
236.028381	938.800842
236.051086	2337.550781
238.067856	41.517029
238.098679	44.827328
239.056564	64.600182
241.081161	131.917038
241.113983	73.214302
243.056458	98.180107
244.055939	99.460327
248.987991	63.657024
249.021729	52.005455
249.059036	452.862885
250.031967	67.860275
250.042389	82.685249
251.0383	128.867172
253.042084	135.097977
253.079025	110.815117
254.082016	104.388931
255.054047	118.634987
255.090698	117.142441
261.06546	37.10273
263.037201	1061.947632
264.01236	55.95438
264.046356	6903.776855
265.038391	158.300079
265.573914	25.732458
266.042938	1146.568115
266.059662	105.937035
267.095398	134.962418
269.108948	1112.829346
272.082275	64.670547
277.017914	334.836884
277.050385	104.090691
277.056549	190.627945
279.034729	108.145515
279.055115	59.029747
286.03714	33.369274
287.046356	34.650032
287.144135	267.776245
291.03067	394.943726
294.079346	122.094986
303.069763	175.539871
305.028015	33.146137
305.085083	26087.064453
305.107117	102.503693
306.105865	69.39843
306.114594	62.885113
306.514801	24.350344
306.90921	15.475446
307.107788	77.259766
308.79068	10.972688
309.035278	84.519966
309.043304	585.661316
311.046875	47.447144
320.059998	346.456207
322.112579	55.25108
328.085358	173.306
331.065094	41.502167
338.070862	156.630875
348.0914	1450.079224
348.102203	127.56395
349.066101	85.764015
349.075989	1092.220581
364.085724	62.087708
366.103333	255.581818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219833
PEPMASS=341.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terguride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
INCHIAUX=JOAHPSVPXZTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219833
SCANS=8350
44.014088	1529.932739
44.050491	197.814331
56.049847	383.769623
57.045391	42.164299
58.030087	97.169006
70.065369	634.975464
71.061134	315.869141
72.044914	5667.913086
72.053017	23.811295
73.077026	51.012016
74.097092	642.567078
83.060242	97.016655
84.080826	178.44574
94.065155	393.108643
99.05558	6909.586426
99.067993	87.591843
100.075928	2388.8479
111.056862	258.359283
113.070251	65.770676
115.053871	80.334923
125.068016	57.872337
127.056396	63.580898
128.062088	165.413498
129.069397	1361.027588
129.080032	87.818817
141.06897	169.742523
141.103577	91.663666
143.073044	235.98349
143.085632	229.792542
144.080551	575.48877
154.064941	1058.20166
155.073395	58.137127
156.080795	6064.86377
156.095184	79.433044
157.080307	23.272892
165.069366	356.408295
167.072968	570.995361
167.085968	625.599854
168.080353	2837.838623
168.088852	279.213562
169.076523	174.809219
170.095993	2635.486084
177.068085	92.273773
182.061676	48.362007
182.08316	62.316517
182.095749	384.769531
183.091095	216.799744
192.082199	139.961227
194.096451	2435.341309
197.106354	160.017792
197.118561	26.840563
210.115417	195.474579
223.122665	435.802887
225.138718	5394.776367
226.293671	17.775629
237.101196	73.001129
240.148376	106.508987
268.144623	22802.402344
268.296509	12.694971
268.47937	17.431913
269.486359	19.460327
269.624237	21.570318
269.836456	13.48573
270.141968	52.040005
341.234406	1089.232666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219834
PEPMASS=318.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCGC00014399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12
INCHI=InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2
INCHIAUX=XJDKPLZUXCIMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219834
SCANS=8351
52.799267	18.06492
89.038666	12.137867
98.096672	79.14502
165.069824	1779.765503
178.07869	78.906639
189.069931	598.966248
189.084198	47.598969
190.076981	1456.204102
190.091827	55.276318
191.085449	4654.408691
191.101471	65.106247
192.561111	10.533272
201.065002	75.465263
201.071457	573.654785
202.072083	40.553638
217.063477	42.844398
218.072968	784.959045
219.080612	13840.625977
219.095001	61.898735
219.114319	25.662033
220.098679	30.328329
220.439377	10.170931
221.082748	39.782742
221.337204	16.441248
229.075699	32.830101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219835
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)
INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219835
SCANS=8352
131.062363	46.291409
133.077026	162.576538
133.088257	12.254743
145.063721	497.181915
147.093384	32.688484
161.072098	57.56992
173.06987	64.617172
175.085342	194.377243
187.088013	57.155811
190.095306	32.138905
201.061783	61.2052
201.068665	31.08198
202.097458	60.696198
203.080643	50.110058
305.127777	91.070457
376.169891	219.759415
376.200928	40.026737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219836
PEPMASS=287.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levcromakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O
INCHI=InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
INCHIAUX=TVZCRIROJQEVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219836
SCANS=8353
41.038937	48.113338
43.019039	346.176819
44.014282	72.929581
59.050179	439.198364
69.035393	196.065369
77.039612	155.012085
86.060669	2729.083984
86.06543	17.926252
104.05088	114.707245
105.071045	47.554974
116.051003	112.818031
126.128159	51.776409
129.069931	79.775253
132.044601	309.216187
132.052277	37.462952
144.044815	199.030807
147.119278	22.788158
160.07605	1604.602905
172.072205	44.114468
184.073441	191.969452
198.055283	36.38821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219837
PEPMASS=341.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terguride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)NC1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
INCHIAUX=JOAHPSVPXZTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219837
SCANS=8354
44.008327	108.0
44.013538	87.0
56.045815	89.0
70.064247	258.0
72.041771	359.0
99.053215	95.0
141.067764	109.0
156.079712	85.0
166.073135	73.0
183.707947	11.0
194.100052	160.0
225.134689	108.0
268.134979	88.0
268.144745	639.0
269.535858	14.0
341.227692	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219838
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)
INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219838
SCANS=8355
43.02491	102.0
45.691498	125.0
67.038795	51.0
75.411705	50.0
79.052849	81.0
91.055336	111.0
92.047218	122.0
106.052277	91.0
106.063599	114.0
108.042938	108.0
115.054024	105.0
116.048813	187.0
117.06926	81.0
129.042282	132.0
131.057281	60.0
133.076233	695.0
133.095123	151.0
134.073578	127.0
134.50676	11.0
140.045486	55.0
143.060257	192.0
145.064423	2933.013184
147.090805	151.0
148.06041	235.0
161.071167	449.972229
161.083511	62.0
173.063278	111.0
173.070679	699.0
174.095825	47.0
175.08786	762.313721
186.078476	78.0
189.102951	97.0
201.066299	785.0
201.995682	35.0
202.099884	449.606293
202.118469	90.0
228.101913	161.0
230.09404	97.0
231.102448	163.0
244.180786	63.0
263.112823	149.0
305.125977	258.0
319.144257	83.0
334.154694	116.0
376.167053	1448.010254
376.202271	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219839
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219839
SCANS=8356
39.018578	113.388718
41.033005	66.729897
52.998482	77.080185
58.061775	198.177094
70.062782	251.312592
146.05217	143.077011
152.048294	90.591545
153.057663	100.102615
154.062408	69.635941
160.039551	95.03978
160.04567	75.806953
161.049377	97.331535
165.985535	46.029911
166.992172	81.933296
167.071335	79.206886
168.000626	76.031563
168.066666	51.019058
172.055511	381.597717
173.051147	476.177704
174.032806	100.042099
175.076843	51.347187
180.002609	56.192913
181.008514	185.092117
182.00238	87.912659
186.060837	46.460224
187.065308	94.499939
189.036957	67.059372
193.076141	156.408737
194.00563	405.84906
196.000671	92.734352
196.022324	49.642357
196.04068	50.979946
199.066818	113.215401
200.050323	1165.167725
201.07959	115.260391
201.085968	53.535713
202.089066	338.262451
207.010956	119.049675
208.018082	93.964813
208.034882	65.621719
214.0634	176.487564
215.072906	78.323639
215.085968	66.120171
216.045715	77.275337
218.071594	154.506012
223.006287	121.056938
226.052826	231.136063
227.061722	676.084229
230.082321	177.816452
235.022476	44.111271
235.042038	119.349686
236.028168	532.110535
236.050339	1758.340332
238.046127	129.491531
239.061646	86.696754
240.067184	61.11586
241.075928	209.431168
241.109116	109.138428
249.057205	78.173477
249.103729	110.063866
250.041931	41.10836
251.000778	81.971016
251.056808	54.730766
253.041687	128.802155
255.057632	56.574448
255.094574	236.068848
258.102234	56.428158
263.039001	1386.92395
264.045593	8236.666992
264.05719	144.352295
264.069763	23.669312
265.036743	205.5457
265.286743	33.597008
266.056427	224.290848
267.096985	72.481781
269.10849	1325.919922
277.055511	221.527176
277.090118	88.988518
278.022522	132.831909
279.01181	86.209915
287.045135	152.891602
287.142334	188.568375
291.032196	801.829895
303.072205	241.111145
305.084808	24400.744141
305.106903	119.087624
306.126221	32.548389
306.642303	19.810768
307.108032	138.598358
307.182373	20.560242
309.04483	774.593445
320.060211	299.05014
328.084412	147.795486
338.068329	134.640213
348.091492	1756.244507
349.075623	1151.211792
350.075043	111.638145
350.091003	451.850403
351.075012	298.542938
366.103271	283.966492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219840
PEPMASS=287.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levcromakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N2CCCC2=O)C1O
INCHI=InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
INCHIAUX=TVZCRIROJQEVOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219840
SCANS=8357
33.388107	118.0
39.018574	126.0
41.033005	122.0
43.012547	85.0
51.020134	106.0
53.00827	23.0
55.012249	68.0
59.045322	592.0
59.055622	114.0
69.03006	114.0
77.036705	316.0
79.051453	43.0
85.050224	125.0
86.058266	2007.0
89.037956	246.0
92.045708	83.0
93.062645	90.0
105.069527	85.0
115.050659	79.0
116.047508	220.0
128.061081	89.0
132.042511	401.0
144.043884	508.0
160.076004	1364.0
169.051559	219.0
184.078537	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219841
PEPMASS=318.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NCGC00014399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc12
INCHI=InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2
INCHIAUX=XJDKPLZUXCIMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219841
SCANS=8358
89.036156	78.715424
98.095505	138.719101
115.052345	110.223427
165.069626	4185.114258
178.078812	98.883408
189.070236	2062.988037
190.090393	54.500538
191.085739	12186.755859
191.101456	127.316833
191.108749	44.141811
192.010773	42.484356
192.099579	96.020874
192.115952	37.893215
200.062775	81.932274
201.070007	2393.21167
218.073151	2091.916504
218.084656	32.73531
219.004379	104.250977
219.080856	44353.785156
219.098526	262.595764
220.065353	31.081326
220.075562	69.230408
220.161194	11.828915
220.293671	16.637524
220.382263	18.902569
220.416565	13.899529
229.076004	79.211571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219842
PEPMASS=366.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW-114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1
INCHI=InChI=1S/C20H15NO4S/c22-16-10-12-20(23,13-11-16)19-14-15-6-4-5-9-18(15)21(19)26(24,25)17-7-2-1-3-8-17/h1-14,23H
INCHIAUX=HWKQYGBAAMKHDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219842
SCANS=8359
43.013577	75.0
117.062462	91.0
121.064056	26.0
123.122314	99.0
137.096603	77.0
168.082947	81.0
224.07312	148.0
225.077911	923.111084
243.119247	38.0
301.052673	92.0
993.339294	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219843
PEPMASS=348.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW-114 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccccc2)C=C1
INCHI=InChI=1S/C20H15NO4S/c22-16-10-12-20(23,13-11-16)19-14-15-6-4-5-9-18(15)21(19)26(24,25)17-7-2-1-3-8-17/h1-14,23H
INCHIAUX=HWKQYGBAAMKHDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219843
SCANS=8360
58.957485	365.107544
77.036629	2569.312012
136.974991	259.915222
140.048523	144.848328
152.063065	657.080994
178.065994	1272.667114
179.072723	1368.814575
180.066818	92.444778
207.067642	3328.696777
207.096832	62.876297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219844
PEPMASS=324.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=518021-63-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=BXQIAYMIOWYCGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219844
SCANS=8361
74.011978	86.0
74.951385	62.0
75.015305	108.0
78.03038	232.0
79.052406	1585.0
79.653099	11.0
80.94799	91.0
81.032806	138.0
84.982155	153.0
86.76075	87.0
86.962761	90.0
94.652771	111.0
97.073257	104.0
98.63784	26.0
104.047852	254.0
105.911606	51.0
106.064003	3162.136475
106.074928	83.0
106.695389	65.0
107.070602	267.522644
108.983192	1633.0
109.101799	11.0
109.795212	12.0
110.002678	16.0
110.980049	93.0
112.977806	160.0
123.04216	86.0
123.08049	61.0
126.994202	421.0
130.461014	23.0
133.840897	110.0
134.037201	21.0
134.059372	6048.0
134.623367	13.0
137.098434	51.0
144.753387	73.0
144.960037	3895.0
144.970779	77.0
145.069138	31.0
146.951782	103.0
146.957489	108.0
148.343033	13.0
152.063782	51.0
160.039307	705.0
162.970444	356.0
172.86911	62.0
172.955566	18946.0
172.966599	2588.918457
172.986832	16.0
173.418839	41.0
174.029526	21.0
174.0979	28.0
174.176666	22.0
174.390228	55.0
174.535446	43.0
174.819824	22.0
174.952713	2104.311523
175.042099	80.0
175.141861	12.0
175.468338	28.0
175.584869	20.0
235.042404	74.0
235.138733	102.0
305.997101	37.0
306.008392	833.0
1126.337524	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219845
PEPMASS=306.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=518021-63-1 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)O)c(NC(=O)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C15H11Cl2NO3/c1-8-2-5-13(11(6-8)15(20)21)18-14(19)10-4-3-9(16)7-12(10)17/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=BXQIAYMIOWYCGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219845
SCANS=8362
44.015621	65.0
57.319469	158.0
137.096603	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219846
PEPMASS=274.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
INCHI=InChI=1S/C16H23N3O/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20/h4-7,13H,2-3,8-12H2,1H3,(H,17,20)
INCHIAUX=VMQJSWQUKLAPAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219846
SCANS=8363
35.997013	105.477364
37.00478	113.775276
37.008339	90.656631
37.161022	14.150105
38.013477	95.515625
39.021278	3051.434082
41.03698	3842.366699
41.065945	23.410322
42.032394	3156.988037
43.052147	60.899963
44.048141	7736.239746
44.057648	62.806675
53.037357	1051.313477
54.032619	134.629395
55.002953	148.263763
55.025284	103.898521
55.053101	40690.339844
55.06226	558.854065
55.74263	40.848648
56.033207	100.518318
56.048267	10591.871094
56.103451	28.161139
56.428391	17.124306
57.06871	7191.808594
65.037582	1576.08728
67.053505	5163.404297
68.048409	301.308472
68.060097	212.377151
69.055954	567.114868
69.069252	5382.996094
69.077209	69.283234
70.064178	15120.34082
71.085663	99.066566
72.079933	1835.130859
80.048958	956.830994
82.064453	6083.388184
83.06498	83.081757
84.080154	18095.349609
85.089897	202.217377
86.095757	7534.099609
92.048973	824.120911
95.02253	125.369949
96.080429	9628.225586
96.088882	99.904861
96.711884	42.996166
98.077286	61.323429
98.096115	90808.296875
98.104317	65.753677
98.10836	1559.346924
98.997101	28.461157
99.092842	140.246887
100.111786	141.322189
103.05397	685.171143
107.059311	914.618835
109.089851	127.786308
110.095482	1123.388672
111.103973	2912.74585
117.056503	152.181381
118.065369	589.067566
119.060196	1248.146851
128.048294	463.978638
130.065079	5235.356445
130.077576	36.080086
131.061554	82.038467
135.055359	5979.105469
135.066879	81.282852
136.112823	273.76004
138.127274	20670.236328
138.136612	118.874168
138.700302	52.047382
139.268738	56.434303
139.41066	39.503937
140.014847	43.86227
140.028961	79.792259
140.041382	24.039612
140.106277	179.323242
140.128891	79.748428
140.143768	110588.28125
140.157608	1909.121826
140.48735	201.067535
140.494675	251.705276
140.574478	25.534241
140.792755	41.026379
140.86409	17.404757
140.927994	41.333881
141.052948	19.947441
141.122482	17.767887
141.186768	28.761848
141.217651	54.702095
141.239029	30.870708
141.743454	27.63035
142.068665	26.861212
142.292557	31.791677
142.406769	19.219645
144.080505	95.895363
145.07608	3627.894043
146.059982	168.701431
147.055054	1402.644653
155.059967	179.696732
158.04834	1171.719727
171.055084	384.213043
172.064957	241.394699
173.071136	18029.570312
173.082779	173.590088
173.848709	24.864378
175.05397	24.626799
186.082123	93.059471
187.07933	104.863136
201.102402	21141.904297
201.118546	177.513535
201.557343	17.865623
202.546738	18.005466
218.129532	195.469116
272.176666	590.403442
274.160034	97.344803
274.191956	68735.492188
274.211792	953.600098
274.675751	32.314472
275.267731	52.509022
275.331451	21.483406
275.666473	22.308174
275.804382	44.504318
276.459167	16.622868
276.77594	19.416653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219847
PEPMASS=447.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1
INCHI=InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)
INCHIAUX=XHMFPDMOPBXSDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219847
SCANS=8364
51.021751	92.748138
78.032944	5210.538574
78.039833	111.990334
79.045639	142.71669
92.049866	67.983017
106.028214	25380.308594
106.041328	156.700989
106.954575	15.089658
108.860023	14.42749
116.048477	260.458221
144.043884	441.165497
149.070801	23535.494141
149.902908	16.442402
150.008865	79.459068
150.080048	67.040894
150.21933	25.239567
162.012009	121.851952
163.017822	337.616974
190.061264	105.579391
218.083786	535.772766
239.036331	21.084135
245.070908	30.738523
246.077576	180.218079
246.085007	145.696472
252.044617	65.233131
253.048553	85.230339
280.039581	85.288727
281.018402	51.401947
281.047913	66045.453125
281.068085	773.161194
281.819061	20.212225
282.03363	38.374958
282.548889	41.767845
282.85788	10.199966
283.373779	42.914124
283.606171	15.744593
299.04187	106.30423
299.058228	41868.574219
299.079285	301.539551
299.569214	19.83654
300.5224	18.941729
301.07309	213.503265
302.005371	17.535423
448.113037	85.2202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219848
PEPMASS=377.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F
INCHI=InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2
INCHIAUX=INJPEINGXBVKEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219848
SCANS=8365
69.043709	45.937599
77.038528	249.678543
82.051292	33.416012
101.019325	799.496338
107.028526	636.754272
109.063606	31.042072
123.059837	136.075668
124.465874	83.641434
126.8582	11.429269
126.930656	30.350351
126.990944	91.51606
127.017929	80.136856
127.03521	120537.148438
127.048767	2095.394775
127.125725	12.407971
127.19339	32.161015
127.249596	14.980974
127.361969	288.577118
127.369026	225.430374
127.574425	30.364746
127.601837	23.032684
127.765068	53.948116
127.777321	24.369932
127.81588	49.117809
127.827507	36.788555
127.864212	16.308899
127.919724	10.513243
127.994949	30.613777
128.008881	22.447533
128.045975	93.579132
128.05571	65.531509
128.116974	39.386124
128.249176	10.513243
128.417725	24.392183
128.438507	16.406103
128.703964	15.819438
128.956253	17.636923
134.051865	329.997955
152.008865	238.757156
153.016647	254.124649
165.015839	138.693573
167.031113	669.423828
246.065338	425.52063
247.06546	92.072433
279.0448	1597.836182
279.052277	142.980881
280.057129	48.386086
309.055084	78.320297
377.093994	226.993973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219849
PEPMASS=347.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H16ClFN2O2/c1-21-16-7-6-12(19)10-14(16)18(13-4-2-3-5-15(13)20)22(8-9-24-18)11-17(21)23/h2-7,10H,8-9,11H2,1H3
INCHIAUX=CEQHRMRPFZXHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219849
SCANS=8366
43.01643	29.502771
45.032383	48.566734
58.02726	57.328236
77.037598	13.387039
79.020744	34.686722
91.053894	10.531274
93.069527	10.479606
97.064316	23.281443
109.044075	80.221954
109.064308	12.535034
111.079445	14.840707
117.056526	72.653923
122.04071	25.599407
123.023308	48.231857
123.081047	17.440054
125.014671	66.326744
134.039795	34.440697
140.026199	19.171547
143.059814	10.7687
144.068054	16.279549
147.066574	19.927656
152.025742	15.944777
154.041183	192.064514
156.038681	15.166093
165.021194	12.930233
167.013992	10.886085
179.03624	10.136876
180.02092	57.224957
182.036942	51.721436
211.073273	13.609029
211.078918	121.586449
240.105972	52.475491
246.040848	10.372344
246.048035	85.039436
248.065033	10.8848
259.042511	15.446894
272.063538	12.74684
274.063934	15.67139
275.074097	59.736294
275.07962	27.753378
303.058777	24.034048
303.069305	1096.732666
303.075806	14.31901
303.086945	12.134197
304.083374	16.392477
305.062653	27.570457
317.082458	13.727465
319.1008	33.627766
329.08432	39.298141
347.086365	29.632189
347.095093	685.327637
347.101715	42.823753
347.108826	10.345885
347.148956	10.67235
348.095764	11.379602
349.087738	11.655583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219850
PEPMASS=335.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-1482160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)
INCHIAUX=BJEMSIVBBUBXMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219850
SCANS=8367
38.01466	69.641029
41.03693	316.922455
42.03244	689.637817
68.048721	259.864868
69.032448	49.678078
70.058548	31.923256
70.064133	3032.793457
70.071678	69.74556
83.04879	19.075235
98.050278	13.678643
98.059326	16503.177734
98.068329	137.680603
98.846504	14.076572
99.056549	25.007318
99.077812	46.115696
113.058334	32.949028
143.006729	216.616272
155.029205	58.153702
158.031677	224.977615
165.114441	17.325972
193.002701	1055.920776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219851
PEPMASS=296.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgs-9896 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]n1-c1ccc(Cl)cc1)c1ccccc1nc2
INCHI=InChI=1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,19H
INCHIAUX=QCBUAKLOWCOUCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219851
SCANS=8368
41.03772	33.758797
77.037994	116.058907
89.03817	53.943298
91.054657	30.072052
98.999275	128.871658
102.046318	44.228596
103.040596	97.370834
116.048561	204.192413
119.08445	13.688554
122.072769	28.369516
126.009338	62.029308
127.999672	37.046368
128.049332	620.486084
129.04422	114.095871
129.056595	665.865723
139.004211	27.919186
142.052948	114.795509
144.04306	15.866388
154.052338	13.365144
168.055801	92.50135
169.038345	17.193516
169.062347	162.974594
204.080521	66.122978
204.089828	30.251177
218.084763	79.778648
221.071503	23.832645
221.116531	10.734806
232.080215	56.015251
232.087601	215.114517
233.104675	51.922867
253.049576	24.716263
260.082153	180.869431
261.084351	43.123013
261.090088	1835.38855
267.053833	78.700859
295.041534	10.335131
295.054474	29.156158
296.058014	2787.94043
297.053619	66.538834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219852
PEPMASS=274.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
INCHI=InChI=1S/C16H23N3O/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20/h4-7,13H,2-3,8-12H2,1H3,(H,17,20)
INCHIAUX=VMQJSWQUKLAPAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219852
SCANS=8369
37.008213	72.455513
38.016281	67.622849
39.024021	576.211121
41.039326	666.997864
42.034355	607.497009
44.050102	1381.453247
44.056339	83.577499
53.039825	314.072937
55.05484	6680.168945
55.061153	235.512726
55.805424	12.845766
56.049992	2686.376953
57.070232	1308.891235
65.038902	158.033936
67.04232	102.228409
67.054565	1347.637939
69.055565	130.655777
69.070427	759.481262
70.065575	3564.710449
71.085533	42.903168
72.082184	191.562317
80.050117	161.023163
82.065353	1117.911865
84.080856	3840.289062
84.091576	59.012573
86.096695	1413.415527
92.049706	156.399872
96.080917	2224.210938
98.080528	89.967651
98.096405	14581.344727
98.108757	251.625305
98.58886	12.393302
98.87429	21.369905
99.006477	18.378077
99.092598	17.235432
103.053452	153.207611
107.060524	296.546265
110.097649	71.474045
111.104446	642.180603
118.064369	34.188446
119.059898	91.141273
130.056	116.263641
130.065338	1156.367065
135.055527	1294.339111
138.127991	3849.380371
138.141815	172.383469
140.14328	19294.333984
140.154816	135.432983
140.162048	112.792046
140.923584	11.457388
141.255539	23.73106
141.65181	14.293232
145.076996	569.334839
145.085999	48.520245
147.056061	255.01416
157.053955	44.83115
158.04921	156.039062
173.061478	23.262632
173.071075	3558.321045
173.07991	131.828033
174.068314	49.259869
185.068192	52.355038
201.101425	4219.307129
201.115845	126.577614
201.148895	15.675807
272.176147	131.335785
274.191376	14526.223633
274.209198	60.566673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219853
PEPMASS=447.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1
INCHI=InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)
INCHIAUX=XHMFPDMOPBXSDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219853
SCANS=8370
36.378338	35.626598
51.022953	89.088654
78.034103	1248.671509
106.028931	5671.359863
149.071091	6262.921875
162.05394	61.88607
218.081512	52.265064
246.077362	56.238388
280.919739	52.633652
281.047607	19356.005859
281.069214	71.615814
281.254059	14.752228
282.073547	54.696453
282.267853	25.22237
282.831482	27.93502
283.315063	29.449974
299.046844	101.691139
299.057892	13454.347656
299.078583	203.902466
300.519531	17.699202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219854
PEPMASS=377.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F
INCHI=InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2
INCHIAUX=INJPEINGXBVKEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219854
SCANS=8371
51.006477	68.884094
69.045715	45.660046
77.039032	135.306732
79.020813	32.602997
101.019714	511.003326
107.028358	251.754471
123.061707	145.164978
126.904984	79.563332
126.952621	36.199913
126.985397	20.713814
127.021538	90.830208
127.035286	46171.351562
127.049187	449.600281
127.122818	11.251039
127.631805	12.753874
127.750458	18.96563
127.787743	16.815895
127.888054	23.21389
127.909653	12.01777
128.527817	27.140453
134.053711	63.007183
152.009964	40.422977
165.016342	77.090179
167.032181	420.901306
181.010483	80.835197
246.064224	200.659454
279.044495	882.249023
309.052307	92.505272
377.095825	120.802246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219855
PEPMASS=347.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H16ClFN2O2/c1-21-16-7-6-12(19)10-14(16)18(13-4-2-3-5-15(13)20)22(8-9-24-18)11-17(21)23/h2-7,10H,8-9,11H2,1H3
INCHIAUX=CEQHRMRPFZXHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219855
SCANS=8372
45.033524	18.953407
58.029438	29.38389
80.948044	22.616564
90.047386	11.127195
103.053284	11.462467
109.045227	52.315388
117.057373	42.883152
118.065109	12.564499
122.039948	15.171452
123.023643	30.260973
125.015045	37.662701
129.023361	11.165709
134.04007	24.33581
144.067474	15.66974
147.06871	27.337088
150.009415	20.22933
152.025162	14.167511
154.041992	155.382111
156.038757	13.251723
165.02063	12.809636
167.012711	12.051264
180.021179	64.3964
182.037613	37.714005
211.078156	70.398476
240.105545	30.426582
246.048035	39.129349
274.039307	13.263284
275.073914	67.710648
275.079376	11.918738
303.068939	770.922852
303.077576	36.971798
304.066132	23.38896
305.062347	13.020014
317.083069	10.603354
319.102905	25.447685
329.086639	14.765582
347.086914	21.750933
347.095093	464.51828
347.102814	30.844572
348.095612	28.95709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219856
PEPMASS=335.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-1482160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)
INCHIAUX=BJEMSIVBBUBXMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219856
SCANS=8373
70.06562	94.0
91.05748	128.0
98.06076	552.0
265.128632	97.0
531.693787	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219857
PEPMASS=274.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(1-butyl-piperidin-4-yl)-1,3-dihydro-benzimidazol-2-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
INCHI=InChI=1S/C16H23N3O/c1-2-3-10-18-11-8-13(9-12-18)19-15-7-5-4-6-14(15)17-16(19)20/h4-7,13H,2-3,8-12H2,1H3,(H,17,20)
INCHIAUX=VMQJSWQUKLAPAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219857
SCANS=8374
30.026665	49.9207
37.011753	77.089363
38.019428	99.568199
39.026604	487.096405
39.029697	25.032869
41.042404	1397.504517
42.037308	1252.405396
43.020191	29.471588
44.05294	2350.422363
46.263283	23.800051
53.041073	503.661987
55.048664	42.080898
55.056656	12089.973633
55.065731	117.911148
55.893402	15.672409
56.051712	3364.420898
57.072109	2454.772461
57.08144	24.633799
65.040268	213.004791
67.042725	169.100128
67.056274	1675.544067
68.050514	179.149384
69.071205	1438.164307
70.066475	6073.584473
70.071465	74.763824
70.075928	222.245499
71.064583	35.407928
72.082558	141.810638
77.03804	38.797386
80.050926	271.239532
81.058899	21.53299
82.066429	1835.195557
83.073914	599.44043
84.070732	57.11771
84.081779	6227.821289
84.092194	96.963669
86.097206	1890.916992
86.105515	11.053174
90.033356	87.829094
92.050484	324.191284
93.071037	47.805859
94.065605	68.068718
95.074501	23.253801
96.081284	3260.599609
97.994179	78.497192
98.057961	18.66737
98.077286	44.471973
98.096909	23708.513672
98.104996	58.484447
98.109436	122.102165
98.389977	22.737698
98.661415	21.116131
99.229042	19.921078
103.054634	301.882263
107.060814	457.806702
107.074379	22.707275
110.096771	262.612366
111.104706	974.184021
112.117043	23.234276
117.057846	51.585495
118.060608	60.914219
118.065842	128.58078
119.060822	334.96402
128.049988	167.371704
130.051956	185.480957
130.065109	1982.327026
131.081909	43.445606
135.056076	1929.083618
135.063812	102.421021
136.112473	45.088638
138.12796	6481.211426
138.140259	66.782799
140.116837	35.520409
140.134262	77.037376
140.143478	26848.279297
140.15152	109.609505
140.158356	87.203812
140.242233	33.993042
140.973892	24.525993
141.025955	29.350237
141.136261	130.068024
141.410873	18.767149
145.040588	25.74844
145.076462	1347.611816
147.05571	422.793365
155.05899	126.335213
158.048187	358.326477
172.062683	38.071804
173.071091	6244.025391
173.081085	173.7276
173.090836	46.943729
174.080978	27.624287
201.102509	6752.893555
201.11261	29.021082
218.129318	157.213226
272.177887	121.751167
274.191528	18477.927734
274.212677	42.527611
274.218201	10.969729
275.137238	19.328926
275.168213	16.977934
275.219574	80.587708
275.229614	25.815096
275.608704	10.734998
276.192352	75.878044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219858
PEPMASS=447.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCOC(=O)c1ccccc1Nc1c2ccc(Cl)cc2ncc1)c1cnccc1
INCHI=InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)
INCHIAUX=XHMFPDMOPBXSDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219858
SCANS=8375
78.035141	1933.453125
106.029182	7985.0
144.045792	149.362961
149.071121	9171.873047
149.080505	212.945526
163.018478	115.877373
218.082123	58.393246
246.075287	125.83033
246.080948	93.567986
281.047913	25349.736328
281.069611	232.109314
282.644745	18.435293
282.890198	14.609706
299.058441	16390.482422
299.083069	132.890991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219859
PEPMASS=377.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)SC(Cn1ccnc1)C2OCc1c(F)cccc1F
INCHI=InChI=1S/C19H15F3N2OS/c20-12-4-5-17-13(8-12)19(18(26-17)9-24-7-6-23-11-24)25-10-14-15(21)2-1-3-16(14)22/h1-8,11,18-19H,9-10H2
INCHIAUX=INJPEINGXBVKEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219859
SCANS=8376
51.007664	52.436913
69.046143	270.328003
69.051468	58.634106
75.004646	28.385645
77.039597	187.708328
81.014488	48.389683
101.020386	804.808472
107.029182	325.141663
108.032585	109.523956
109.044823	184.11853
123.061089	280.356201
126.486588	80.964264
126.9086	12.85584
126.957268	78.156647
126.980576	72.665573
126.986229	80.001617
127.004128	46.333603
127.018303	136.925781
127.035805	138952.671875
127.04911	2423.467285
127.362503	254.918015
127.369469	212.732407
127.537987	20.370937
127.569389	34.297226
127.682327	24.881954
127.769905	43.079922
127.813187	23.235451
127.868553	23.596247
127.936607	24.929369
127.996254	33.418785
128.047195	112.299622
128.08078	15.119635
128.171982	12.283224
128.334824	23.713947
128.362823	23.269043
128.369431	17.710917
128.416931	15.765624
128.618057	10.594436
133.045685	46.843853
134.052551	164.563889
152.011444	336.200073
153.01622	281.821442
153.023666	23.70385
154.024582	98.882195
165.016251	184.112854
166.022293	60.697624
167.033691	738.99469
181.012085	75.070496
246.065338	388.370728
279.044739	2433.036865
279.057678	63.934624
377.092499	339.435364
378.099548	92.458557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219860
PEPMASS=335.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-1482160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CCC1C(=O)NCc1c(Cl)c(C(F)(F)F)ccc1
INCHI=InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)
INCHIAUX=BJEMSIVBBUBXMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219860
SCANS=8377
39.026955	238.558319
41.042568	343.487823
42.037594	926.794189
68.050797	487.445618
69.035416	16.955507
70.06649	4131.06543
70.072166	79.795738
82.065948	114.981384
88.805962	89.743767
98.046745	100.459564
98.060471	25050.367188
98.071198	155.382324
98.851456	32.535542
98.886131	10.19624
99.057816	127.733643
99.085823	44.715347
99.159042	25.14703
108.03907	92.098091
138.027359	73.8274
143.004562	284.233673
155.030212	139.717117
158.034714	350.69809
193.002899	1209.68811
195.000565	205.439194
316.071533	48.41713
335.077606	29.716234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219861
PEPMASS=469.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1
INCHI=InChI=1S/C24H28N4O4S/c1-3-7-21-12-13-22(27-33(31,32)17-19-8-5-4-6-9-19)24(30)28(21)16-23(29)26-15-20-11-10-18(2)25-14-20/h4-6,8-14,27H,3,7,15-17H2,1-2H3,(H,26,29)
INCHIAUX=DLCLUCKWNGYHTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219861
SCANS=8378
65.035301	840.424255
77.035828	256.08136
79.051849	445.04483
91.052338	39224.644531
91.063667	300.074921
91.33786	47.249725
91.615196	15.339519
93.043694	25.982565
105.04364	303.829926
106.063812	4942.731445
106.076851	33.74287
107.625916	19.937191
108.068466	144.433762
108.079628	185.325241
110.058937	194.303925
116.048569	206.876999
118.062668	107.545097
119.059036	173.488541
120.084656	46.012978
121.075584	3506.229736
122.05928	191.062363
122.084984	134.016678
123.054321	1061.476074
123.09166	952.221252
133.075394	1944.389771
134.058929	438.743622
135.090408	534.151306
136.06311	1860.02356
137.083603	318.555481
137.105881	188.249619
149.070633	1588.164673
151.028168	17.457285
151.086838	10448.695312
151.097275	165.109467
151.112625	34.503506
151.763367	25.444099
152.069199	52.540157
153.10585	76.543724
161.07016	115.907173
162.078552	202.680298
163.049072	104.485016
163.087311	1281.068848
164.05632	115.868324
164.094498	2835.345459
177.064255	273.305908
181.042831	161.792633
191.082504	193.672775
192.089279	875.948425
197.120972	223.337387
208.111908	195.489761
211.123154	271.864014
213.102661	553.030029
223.12616	64.129257
225.138611	37.643375
226.118637	177.665543
239.052246	198.498734
241.13266	552.869934
242.141281	3418.609863
243.152771	92.987503
254.143997	85.083832
255.136337	30.324139
255.149384	2297.108887
256.146118	469.770477
256.170471	48.171844
271.133087	96.449593
283.143677	3898.451416
298.154541	10.42776
313.165131	73.311852
314.171326	256.522766
347.10733	2313.554932
348.105682	88.41906
405.229279	562.210022
469.188904	776.237427
469.249695	104.151382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219862
PEPMASS=331.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219862
SCANS=8379
39.015488	98.115814
44.974693	238.933334
56.974434	848.287903
68.993462	273.71109
70.02533	505.634491
70.993835	201.962234
73.007973	2398.30127
84.972038	23833.941406
84.98362	357.36734
86.968056	109.132584
113.015854	328.066193
114.00013	2879.499512
115.031364	2783.232666
128.963394	8912.667969
130.961578	19026.513672
130.976028	154.969238
132.956772	403.422028
141.011414	46229.253906
141.025375	203.124603
141.033768	35.089775
141.825287	25.063257
141.910568	49.776157
141.976074	33.468971
142.032104	66.320969
142.069656	17.405495
142.239731	23.50186
143.007416	559.00061
158.956223	701.347107
174.95192	4183.633301
216.999359	351.118286
224.979004	202.673676
270.966522	2034.111084
288.978729	474.133789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219863
PEPMASS=434.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121083-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1
INCHI=InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
INCHIAUX=GMJWAIMJHBTYPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219863
SCANS=8380
43.011353	88.520332
79.052216	126.25985
97.063683	89.982224
107.048004	6336.702148
107.058235	48.017292
123.080353	65.045815
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179.053909	135.798004
192.062256	168.095459
204.05928	123.213364
205.068054	76.634544
206.07756	1130.350586
218.07724	34.907906
219.089005	116.125336
237.059357	68.004402
247.079742	319.606079
264.083405	144.014053
265.091217	1870.404419
267.085846	44.085938
374.101257	1993.49939
376.098053	48.455891
417.115662	36.345005
433.257721	49.960899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219864
PEPMASS=454.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1
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INCHIAUX=QEBYISWYMFIXOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219864
SCANS=8381
43.011513	43.37669
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111.043945	41.621372
123.044556	54.368626
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287.94458	85.098
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288.064117	1886.096558
288.274048	43.907513
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288.998291	14.996276
289.014313	58.382492
289.146698	29.12261
289.278717	29.456221
289.520721	12.293523
289.55069	27.566322
289.77124	23.22201
290.003479	22.307487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219865
PEPMASS=278.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylprocainamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)
INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219865
SCANS=8382
39.015892	81.569336
44.043114	470.687897
65.034843	2328.626465
72.07769	401.756012
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120.056755	550.695557
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120.711113	12.164257
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121.027344	7337.624512
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122.10199	14.252794
162.05455	7358.299805
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162.081375	36.001469
163.050156	134.343445
163.086594	6747.197266
163.097458	169.728683
164.070602	4887.722168
205.097015	29805.636719
205.112671	246.129913
206.204224	40.875191
208.014038	25.974035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219866
PEPMASS=266.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mirtazapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1
INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219866
SCANS=8383
42.02742	520.178711
44.042992	586.965332
54.029808	132.018478
56.044712	335.747375
58.060978	1825.372437
65.035034	2186.58252
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70.061714	1671.368774
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103.053261	524.431702
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128.061569	325.543274
130.06514	687.666626
131.05983	587.588196
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133.074219	828.233276
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159.102768	122.809685
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167.0728	1246.995361
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178.064621	689.55127
180.080505	1390.014893
180.090561	230.241043
181.069336	83.121117
181.075699	248.786621
182.097443	1285.790527
191.072739	100.010384
192.078705	391.061096
194.083679	5783.896973
195.091766	51051.554688
195.101456	258.671265
196.075836	48.673588
196.110199	143.755463
196.203415	10.696655
196.222763	58.25951
196.291077	40.25951
196.329498	17.976934
197.051987	27.32641
197.184113	31.606689
206.083191	282.297333
207.090332	641.254639
209.107666	7578.117188
218.094818	317.711639
222.041641	109.382927
223.123581	1330.445679
233.104584	177.529404
235.124115	1850.860229
266.166595	3257.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219867
PEPMASS=496.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silodosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
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INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219867
SCANS=8384
20.040972	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219868
PEPMASS=518.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silodosin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
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INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219868
SCANS=8385
166.565262	10.547667
326.184479	1723.89209
518.223633	3026.779541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219869
PEPMASS=379.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZINTEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1
INCHI=InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3
INCHIAUX=XJBCFFLVLOPYBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219869
SCANS=8386
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379.16748	111.619156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219870
PEPMASS=557.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9387250 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CSC(c2cnccc2)N1)N1CCN(CCCOc2c(-c3ccccc3)oc3ccccc3c2=O)CC1
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INCHIAUX=HPELPKFICMRDRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219870
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511.23584	104.591438
512.231445	41.7887
557.214905	29.677116
557.222168	1231.859863
558.210938	37.216927
650.437866	15.520697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219871
PEPMASS=322.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ampreloxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(F)c(OCc2ccccc2C2CCNCC2)c(F)c1
INCHI=InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2
INCHIAUX=TZIALEBTHQWNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219871
SCANS=8388
39.015892	75.968689
41.032085	86.054649
42.026836	197.660156
43.035961	69.032166
44.043396	496.728699
53.034332	12.423988
55.613487	37.910721
56.044914	9151.973633
56.0522	87.565796
57.048294	128.27861
57.05883	155.078522
57.235287	16.581665
67.051186	56.833637
68.045898	1088.510254
68.051468	47.926956
70.062103	2331.928955
70.067406	109.083328
77.036209	134.621475
79.053291	94.141937
80.046295	80.37542
82.062653	1288.466553
82.071342	185.569687
84.07917	177.765823
91.052376	844.699829
104.061005	236.212448
105.068573	872.524719
115.053329	459.776428
115.061455	78.202682
117.069145	5493.944824
118.064041	188.593323
119.085403	72.360466
120.080055	1184.978394
127.053398	80.844475
128.06102	780.925232
129.069168	1163.750854
131.070602	60.254478
131.085556	2038.85498
132.079681	841.915649
141.072189	48.767292
142.076965	138.121887
143.085587	2650.851807
144.095642	54.940166
145.101303	460.353455
146.096375	302.392456
147.111679	44.842506
157.10141	151.212357
160.111847	2829.700684
160.126709	126.089035
174.128067	5016.824219
302.135315	49.432079
322.135681	91.655045
322.144928	69.579376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219872
PEPMASS=644.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219872
SCANS=8389
38.95639	305.979156
95.047203	323.203003
113.058548	981.494385
144.101059	158.00766
186.111649	207.417526
196.970062	19.020319
610.348938	44.704086
628.363708	773.354736
629.364807	59.383514
644.338135	533.743103
646.35022	93.158607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219873
PEPMASS=606.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219873
SCANS=8390
39.926529	39.033577
41.03207	160.52916
43.011326	330.763733
45.027859	50.075912
55.013077	100.840546
55.050179	55.760849
57.029186	599.108154
57.065849	185.770126
58.060909	135.432602
59.045048	76.354805
65.03524	54.709404
67.050758	4874.154297
67.060387	24.712168
69.030281	256.241943
69.06636	998.586853
71.009407	252.21106
71.046364	891.26886
73.061699	36.227379
74.056908	853.891357
81.067299	124.971649
83.047226	161.776672
83.083488	194.151901
85.025314	105.479355
85.062782	188.254471
86.03096	43.715981
91.052406	83.823334
93.06826	105.579262
95.047462	17472.349609
95.060265	115.330475
95.084534	183.942856
97.063072	1018.031494
97.072014	23.914553
97.09893	52.913769
99.07946	212.338394
100.074287	182.720261
101.020752	68.068947
102.053978	32.676662
102.088783	46.416992
107.084679	143.714828
108.08094	69.292885
108.088219	57.565006
109.100754	281.975891
111.04187	36.324154
111.057877	28.424694
111.080238	148.987885
111.117523	56.789352
112.987648	26.966887
113.016785	40.014633
113.027985	47.914101
113.049431	26.658264
113.058754	56273.882812
113.071167	506.743042
113.831665	25.305243
113.930267	39.171803
113.998985	24.900019
114.222198	27.195129
114.40448	25.113405
121.100716	715.939697
123.07946	184.227737
123.116371	178.475586
125.097099	117.484436
126.090454	680.469421
127.07518	91.519974
127.109261	54.076385
133.09906	62.391529
135.115738	85.143799
137.059723	50.753967
137.09491	180.894318
138.100586	25.101589
139.109177	187.795227
139.112213	160.77533
141.055298	117.433357
144.102188	1471.598999
144.1129	35.352711
149.131485	159.512329
151.076614	166.996201
151.113052	25.951485
151.147675	241.942047
151.153824	49.42561
152.149338	49.097874
153.089828	130.932617
155.10553	122.146507
157.123749	47.45985
159.117081	93.128548
161.131439	132.021317
163.112137	31.560377
165.127792	76.731216
167.144089	139.489334
168.102051	53.406017
169.157761	174.823288
177.127151	117.020737
179.144119	126.066597
183.101135	97.249077
186.035538	27.997936
186.112534	10113.550781
187.096603	44.841045
187.122559	32.399902
191.179153	76.010254
195.139038	206.728149
207.174942	88.880722
223.133331	379.605377
225.184677	380.536621
229.193512	23.203161
235.17012	150.556534
251.163101	59.967972
253.171326	46.444927
253.178284	90.83596
253.185715	58.981075
265.216858	327.417328
283.228577	64.396851
309.204865	50.642986
331.231537	51.237804
349.235229	124.670815
349.242462	55.063438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219874
PEPMASS=628.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219874
SCANS=8391
69.031685	39.325859
95.047386	281.401733
113.058426	1090.334595
114.058807	36.347454
123.117523	15.987669
125.021446	57.049412
126.090965	50.413864
137.056046	39.476982
144.10083	67.959999
153.050888	24.840015
186.112564	135.222305
208.09668	91.997185
226.104172	22.011171
265.180267	20.710943
299.142517	40.409912
313.03833	11.982238
407.243988	46.391933
410.213806	13.878924
422.251068	187.829987
425.244019	41.909073
425.251556	48.379856
425.264069	45.541969
443.261017	219.131317
443.282684	27.352091
448.23053	10.451768
466.236542	48.367817
484.255524	190.626541
508.32196	47.690094
536.315369	34.006947
542.287659	36.803059
542.305054	14.159728
548.357605	19.920149
552.314697	16.942839
554.329041	45.198196
566.366272	157.228561
610.356628	41.092972
610.360046	15.077183
610.364563	52.271439
628.329529	21.544756
628.345764	114.112175
628.367371	5756.631348
628.388977	51.214355
628.4021	51.650017
630.741333	14.884123
631.382935	28.09049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219875
PEPMASS=566.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219875
SCANS=8392
66.027512	33.492298
83.047562	18.806444
99.043564	17.476753
102.953285	18.170807
110.021568	17.309311
111.042702	63.354755
112.035919	22.938152
118.932205	21.084055
120.928101	25.415033
135.01651	70.739365
145.99826	13.483135
152.067245	49.569862
154.083801	271.180145
160.981369	19.111004
161.974472	55.416584
167.046005	19.905008
169.047394	15.551994
188.0439	31.789892
189.02565	109.410164
189.969101	31.375755
200.046463	62.529789
204.02301	69.792007
212.975357	19.29739
220.059128	20.024134
222.029633	42.535336
232.012375	25.625959
238.006958	16.671778
241.079987	24.331474
263.056274	23.533607
263.063568	582.988159
263.067719	42.95142
281.072662	63.320431
283.005066	16.273632
325.044495	33.146099
350.07193	17.912104
356.036041	16.133554
359.00769	45.461437
364.093323	10.792312
398.076569	32.852535
412.059845	70.046501
453.04953	82.529053
454.105957	63.679375
454.121796	23.636124
455.092651	11.274308
462.1026	210.549438
462.111023	30.295235
524.082703	62.392693
524.090271	145.83493
525.08374	56.919197
525.10321	40.603477
566.133972	372.333679
566.139587	74.449493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219876
PEPMASS=544.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219876
SCANS=8393
43.011345	455.216125
44.043217	615.443481
44.972988	52.633259
55.013313	107.46579
55.049084	194.188614
57.028175	73.011909
61.005997	126.376106
69.030319	95.695061
79.050957	56.995338
83.046989	870.550781
85.008827	157.988022
85.026115	200.282211
87.042595	62.634392
90.053947	103.535622
94.02626	53.597282
95.047493	315.316498
95.085381	26.241844
96.043091	185.131073
99.024803	73.790382
101.059219	61.202957
106.003418	242.338104
110.060585	59.914902
111.042892	2015.514038
111.051788	81.333199
112.019737	55.403042
113.033699	1116.948853
113.040337	47.195415
120.078506	129.5522
121.064079	674.52533
121.068939	94.108261
124.015617	63.548775
124.037086	51.492805
127.020569	56.413414
129.051468	146.198227
131.049973	47.956093
137.030304	64.255501
139.992142	87.351509
145.032349	31.503405
147.024994	67.149437
152.068848	39.731144
155.044922	125.153801
162.055679	105.770805
163.021393	57.975353
165.009186	103.163307
167.045334	1042.098999
167.054382	39.081032
167.97438	19.180965
178.479034	46.148754
182.037781	61.22818
183.019577	261.429993
183.028641	55.076263
194.005585	31.497614
195.077118	52.838329
198.997787	38.019806
200.047485	11247.308594
200.05954	93.249596
210.031769	32.518894
216.024368	1299.136841
223.069138	37.812378
224.075348	47.906242
228.042252	969.483276
241.082199	1747.357544
242.093079	102.342087
250.027664	71.716209
262.029083	180.958405
268.039612	180.768097
270.036133	99.540146
298.03067	55.666653
326.059387	34.326893
344.069733	201.052673
390.079285	104.939499
432.12088	23.894159
432.130737	30.552248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219877
PEPMASS=521.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teludipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3
INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219877
SCANS=8394
269.08075	14.279912
329.127441	36.597805
374.09903	54.418011
375.168884	125.31443
375.176147	27.627789
401.135712	26.654791
404.133057	70.499588
419.1474	56.057236
421.215485	28.125999
447.184387	89.386162
465.200317	548.223572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219878
PEPMASS=499.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teludipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3
INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219878
SCANS=8395
42.027996	118.792976
44.043484	251.013474
46.059235	46.565376
55.013878	265.566345
57.066162	257.569244
58.060848	2879.510742
70.061592	65.891998
72.04113	383.17514
72.076591	54.453949
83.010338	110.499733
85.025185	48.087524
96.066612	49.145973
96.079735	72.040009
98.059021	98.230118
103.053131	102.287224
108.080666	67.98008
109.07502	56.365322
115.054924	125.73024
123.054222	59.090061
123.090134	315.748596
124.039055	347.836761
124.098457	423.005554
129.069016	187.747742
131.049149	310.885986
137.069595	51.964092
138.056183	68.508133
145.065262	53.354389
151.086243	359.147003
153.070389	143.372437
155.048233	108.521988
155.085892	48.101608
162.018112	103.278625
165.069061	79.395889
166.078293	149.520874
167.085434	188.137131
169.062241	56.004017
169.09726	381.576813
177.068283	58.296246
179.075775	79.790382
180.066742	47.464222
182.097916	46.578133
183.047379	46.710049
192.081833	56.975529
193.065674	184.708755
194.096558	257.210236
197.129044	664.230835
204.080566	118.427307
206.095398	169.329025
211.075119	94.53846
217.086624	72.063148
220.075974	118.087715
221.059784	98.24337
221.122208	57.884941
222.052521	48.748734
222.076859	267.380646
222.090881	147.378403
223.123932	79.961006
224.106659	61.722271
232.076172	79.936295
233.086685	77.680077
234.091354	671.692444
234.129028	46.942776
236.065521	111.275887
236.072739	126.024918
236.108353	116.441139
237.056274	73.510292
237.138458	88.785301
238.086258	333.935547
238.123489	71.014206
239.154266	50.630875
244.075699	59.402046
249.053436	55.056156
249.122574	169.690262
250.086212	226.223495
251.152267	52.764984
252.103012	408.008484
254.113937	108.276215
260.071533	139.788193
262.086212	1195.695557
262.100403	50.594021
264.105988	47.065777
265.134247	254.646088
266.08017	51.305325
266.116699	650.348938
267.132996	57.746418
268.097229	63.581459
277.133606	78.407051
278.080994	3226.182617
278.099426	62.957203
278.118744	85.912407
279.089813	89.54673
279.096924	79.681175
279.147522	55.055805
280.093475	218.443558
280.097107	718.065613
280.134766	165.579132
283.152466	78.888458
288.066132	229.318832
290.078674	291.725708
290.093048	81.742241
292.13681	54.987644
295.145203	138.254333
295.159485	52.008305
295.166412	300.53952
296.093048	178.915039
296.124786	51.718616
305.129883	161.777634
306.066284	74.302498
306.076569	2058.742188
306.113434	160.790909
307.121124	146.043533
307.144135	642.427979
308.123047	138.501968
308.129272	651.336365
309.118286	67.386864
311.175079	1362.265015
323.132263	47.307636
323.139374	258.699188
323.144836	69.404495
324.086884	297.853943
324.122467	379.215118
325.154968	224.849197
325.192078	63.429127
333.122253	190.884537
334.108032	692.324524
336.123932	149.058487
336.159454	47.018757
337.153809	91.766304
351.133606	1776.225708
351.168243	96.999649
352.117188	1564.100708
353.115326	62.56506
353.175323	147.368835
353.185913	1461.756836
356.151886	46.574081
369.14444	600.517883
369.180969	449.961853
379.164886	1570.712769
380.152222	485.317444
380.172546	134.769058
397.175659	18853.816406
397.197662	91.279388
398.158752	177.389954
398.20752	50.113125
399.176056	72.835457
415.191467	112.547279
425.207428	1904.529297
426.215027	67.020523
443.216675	932.177612
453.239502	121.71122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219879
PEPMASS=478.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL126463 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C25H33N3O5/c1-16(2)28(17(3)4)25(29)18-8-11-21(23(14-18)30-5)32-13-7-6-12-31-19-9-10-20-22(15-19)33-27-24(20)26/h8-11,14-17H,6-7,12-13H2,1-5H3,(H2,26,27)
INCHIAUX=WSFOBNFSFIDIJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219879
SCANS=8396
45.026733	206.0
62.146996	11.0
81.067688	118.0
86.990204	11.0
98.065903	84.0
99.042	65.0
105.069305	116.0
115.93158	11.0
123.076874	96.0
173.017746	90.0
273.134338	107.0
415.772736	11.0
478.229584	994.0
479.218048	76.0
498.861755	11.0
606.722107	11.0
813.220764	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219880
PEPMASS=456.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL126463 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C25H33N3O5/c1-16(2)28(17(3)4)25(29)18-8-11-21(23(14-18)30-5)32-13-7-6-12-31-19-9-10-20-22(15-19)33-27-24(20)26/h8-11,14-17H,6-7,12-13H2,1-5H3,(H2,26,27)
INCHIAUX=WSFOBNFSFIDIJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219880
SCANS=8397
39.015892	117.0
40.084923	166.0
42.026775	111.0
43.047733	958.0
46.63472	123.0
51.018082	301.0
53.033199	349.0
55.033352	103.0
55.049557	3245.535889
55.057827	148.0
64.01458	108.0
64.578857	121.0
65.03566	844.0
66.029724	206.0
67.050934	96.0
68.04628	116.0
68.99469	221.0
70.062035	587.0
70.066856	127.0
77.035324	560.0
78.031601	200.0
78.268044	96.0
79.051239	384.0
80.047012	489.0
81.031654	672.0
86.056473	420.20874
91.051994	98.0
91.057991	96.0
92.048332	741.0
92.935089	104.0
93.032288	1343.0
93.042969	481.0
93.450623	100.0
94.02771	189.0
95.011902	119.0
95.047119	131.0
95.059418	467.278473
95.082947	256.0
96.043045	547.0
97.062134	121.0
102.034195	122.0
104.047852	124.0
105.032272	109.0
105.04277	1088.0
105.056717	371.0
105.068314	179.0
106.027382	559.0
106.063385	153.0
107.047127	192.0
107.058617	578.01001
107.063736	107.990021
108.020592	188.0
108.042824	583.0
108.053368	215.0
108.080284	107.0
109.028992	537.0
109.063171	194.0
111.631081	116.0
117.069107	104.0
120.007904	750.0
120.04425	516.0
120.065384	105.0
121.026512	382.98233
121.039299	471.0
121.057335	109.0
121.061745	176.0
121.070297	180.0
121.098488	117.0
122.023209	127.0
123.042488	501.093384
123.046944	313.906616
123.053032	248.0
125.059441	827.0
129.142105	108.0
130.027115	97.0
133.040009	5099.0
133.849884	103.0
134.037125	435.0
135.028168	110.0
135.055328	5303.0
135.066971	390.0
135.080917	302.0
135.088364	101.0
136.039124	1089.0
137.105698	106.0
145.040344	252.0
147.030762	374.0
148.038956	402.0
149.0746	159.0
149.099533	111.0
150.04422	286.0
150.052277	172.0
151.038254	6124.630371
151.050385	4146.013672
155.470001	116.0
161.0336	206.0
161.044144	544.0
162.093674	141.0
163.04985	28752.931641
163.060608	290.054443
163.075058	261.0
164.045624	298.0
174.090424	226.0
175.099014	370.0
176.067459	157.0
177.066177	446.457977
177.098969	107.0
181.065002	121.0
188.071899	129.0
189.061844	142.0
190.086853	114.0
204.101547	100.0
205.096863	53411.0
205.114853	137.0
207.108032	102.0
222.109512	117.0
313.081757	129.0
329.125366	114.0
345.196228	112.0
355.127777	5920.95752
373.139252	758.249023
457.313416	297.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219881
PEPMASS=278.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylprocainamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)
INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219881
SCANS=8398
32.589005	33.314777
43.018887	194.507797
44.051376	1016.001648
65.039474	3944.710205
72.081154	811.320496
74.097183	397.792725
86.097893	179.758728
88.718185	20.116236
91.042137	98.265694
91.056137	66.183632
92.049988	18693.9375
92.059402	186.887375
92.577614	35.344246
93.034233	1484.22168
100.11277	2236.177246
110.060379	380.179596
111.044876	177.976959
114.792038	56.29089
118.065117	72.583359
119.061371	52.955299
119.986938	17.329967
120.005157	68.068146
120.015022	53.326164
120.029243	10.368069
120.045227	106480.328125
120.058144	3246.146484
120.362953	281.094208
120.369995	280.708344
120.66523	51.695541
120.792252	28.904104
120.944199	15.176864
121.029068	16321.203125
121.04081	570.799194
121.198074	24.884903
121.469849	14.789072
121.499741	15.095921
121.558609	15.372598
122.208366	23.896662
136.078171	223.288696
162.055237	13103.765625
162.079727	134.873413
162.849564	51.750633
163.087204	12385.15332
163.098526	95.728683
163.985138	28.585022
164.048615	86.782227
164.071045	10346.224609
204.958511	54.190044
205.030457	35.799736
205.09697	57490.597656
205.114059	497.967316
205.512955	19.054781
205.52153	29.792274
205.656342	18.164406
206.069824	28.364738
206.116257	88.602715
206.685959	18.586651
1182.089233	41.90461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219882
PEPMASS=266.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mirtazapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1
INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219882
SCANS=8399
72.081825	822.935669
92.050926	473.983612
103.054527	33.61795
115.055901	250.65448
116.046776	105.528793
167.073486	93.130959
195.090805	3799.236328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219883
PEPMASS=379.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZINTEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1
INCHI=InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3
INCHIAUX=XJBCFFLVLOPYBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219883
SCANS=8400
55.055431	534.606934
68.050476	92.80999
77.039413	311.329163
79.042397	501.228943
80.050758	610.361572
80.062271	71.72963
90.947189	50.763603
90.961395	21.74011
91.037796	58.704182
91.054993	37048.394531
91.066505	371.893463
91.877426	16.749823
91.919601	71.208328
91.972275	74.20681
94.053459	114.132866
103.054611	150.288986
104.05085	1317.748535
105.048279	122.422272
105.058197	7770.760742
105.070732	2744.675293
106.041458	638.611023
108.045013	595.168762
121.054436	188.619003
121.076996	1230.299072
122.037003	96.675362
122.060745	3219.64502
122.072876	61.515854
123.049728	76.124496
123.068436	19703.470703
132.044815	2203.121582
132.069183	86.29834
133.052277	3109.242188
133.059387	62.048618
133.076263	493.567871
133.082748	77.355949
133.102051	2215.676025
135.054276	91.954185
139.064835	177.816162
149.071991	4313.806152
150.067276	57.402245
150.079178	23991.263672
150.091019	186.019714
150.628998	13.644113
151.045654	17.339014
186.02356	170.206833
212.037537	534.453674
229.063934	23415.859375
229.08374	63.571507
230.013748	34.902657
230.701279	29.815466
231.058853	497.877991
247.074432	115.524612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219884
PEPMASS=469.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1
INCHI=InChI=1S/C24H28N4O4S/c1-3-7-21-12-13-22(27-33(31,32)17-19-8-5-4-6-9-19)24(30)28(21)16-23(29)26-15-20-11-10-18(2)25-14-20/h4-6,8-14,27H,3,7,15-17H2,1-2H3,(H,26,29)
INCHIAUX=DLCLUCKWNGYHTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219884
SCANS=8401
65.039978	309.311737
77.038826	179.24736
79.054596	168.167313
91.054977	16925.117188
91.06443	190.800552
91.519157	19.019033
93.394325	46.144169
106.065834	2469.745361
109.052887	25.251255
116.050613	89.966148
121.076317	1937.21582
122.060455	122.038818
123.056648	219.146683
123.092865	372.81015
133.076736	907.56842
134.060455	228.26712
135.092209	881.239136
136.064697	970.10614
137.088577	203.57132
149.070435	479.487427
151.086807	5707.813477
152.105484	59.85107
153.105713	37.23045
161.07164	77.418922
163.048874	304.97226
163.086166	734.532593
164.094498	1630.620728
191.079865	89.458817
192.09053	450.839355
213.100372	366.305969
225.140503	245.656052
241.134216	246.972046
242.141312	2105.190674
255.149231	1267.583496
257.170105	25.540731
271.142029	53.411633
283.143799	1930.275635
283.154846	52.704666
284.154388	49.5681
299.156952	61.163574
314.17215	203.498276
347.106445	1050.614014
405.227539	244.362015
469.190033	385.243835
469.194885	27.731195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219885
PEPMASS=331.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219885
SCANS=8402
42.035107	137.850922
44.980694	174.981659
56.980347	260.76062
68.998322	274.97229
70.029091	202.876709
73.011551	1068.460571
84.974968	14574.017578
84.982109	68.466866
84.986511	119.958908
86.970734	113.161263
112.969704	234.434204
112.977074	79.146782
113.016701	38.774815
114.001854	1418.32312
115.033096	2020.012817
128.964508	4338.342285
128.973145	49.262558
130.035065	14.849229
130.962341	10528.237305
130.979446	14.900798
131.788635	27.500923
132.957809	349.06778
140.960037	44.147186
141.012131	25485.451172
141.021317	83.760017
141.027008	135.135315
142.117218	24.299063
143.004501	70.671761
146.97464	80.19738
158.956467	705.779907
174.952118	2361.989258
176.948837	77.421738
216.998093	401.969391
270.967133	1053.014526
288.975647	187.409225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219886
PEPMASS=266.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103141-09-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Nc2nn(-c3ccccc3)cc2)cc1
INCHI=InChI=1S/C16H15N3O/c1-20-15-9-7-13(8-10-15)17-16-11-12-19(18-16)14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)
INCHIAUX=WKLGNFJHVJIZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219886
SCANS=8403
50.017185	225.250595
51.024181	586.258728
52.019348	1489.893555
53.03968	84.454025
54.033314	75.601189
55.056019	54.311222
64.032028	118.689445
65.039307	1357.97583
67.043007	116.743736
67.054993	511.312134
75.023598	73.697884
77.028191	91.135277
77.039619	11889.09082
77.047058	225.925034
77.051819	37.970203
79.042679	1201.570923
79.054932	870.307983
80.025124	275.633179
89.039612	459.068237
90.033806	113.937363
91.055351	1280.139893
92.026497	1229.028076
92.049805	629.899231
93.058289	830.208252
93.071091	124.426872
94.042885	296.239624
95.049973	6099.03125
102.035873	285.287109
102.044937	103.117516
103.054787	2535.14917
104.050117	3963.740479
105.045876	398.029663
106.065842	2226.468262
107.036728	804.525269
107.050087	771.73999
107.061119	62.466515
108.039635	88.540123
108.04512	941.092163
108.057182	197.464737
115.055443	73.322617
116.050705	1170.588501
116.057701	194.460236
117.058235	1609.915283
118.053535	243.87384
118.065491	433.61142
119.037666	166.485046
119.059929	852.97406
120.068901	1295.143066
121.052757	322.931793
121.065704	815.786255
122.060791	9191.904297
124.078033	104.063942
125.060211	149.355164
128.050323	118.350479
129.050644	47.073166
130.039688	180.626144
130.065323	1713.483154
131.060928	4207.483398
131.068924	105.36116
132.044647	178.935715
132.078705	78.422195
133.076508	702.245972
134.050323	125.160332
134.060837	1399.384399
136.076492	1266.267578
143.060715	1493.362671
145.076996	208.836838
146.059082	281.861786
147.055496	145.47934
148.063324	1641.006958
148.07457	229.75499
157.064041	215.459473
158.072006	10471.456055
158.086838	58.811634
159.055405	209.646255
159.062897	111.949257
160.09996	75.389183
161.068954	95.205574
163.087341	1205.484131
165.070511	60.347038
172.062988	55.924454
173.057159	77.180168
173.071869	68.84787
174.065887	244.174515
174.077484	195.784882
195.091919	119.586952
206.084473	72.625984
207.090897	150.10437
208.100693	649.387146
219.089172	47.115559
222.101273	1082.63855
223.100418	145.426727
234.101837	795.31311
235.108749	1571.043213
237.1026	196.3479
238.116776	105.651886
239.116531	201.249313
249.100204	212.882736
250.08876	62.143837
251.105347	1445.59436
251.11499	125.049683
266.128632	5482.64209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219887
PEPMASS=456.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL126463 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C25H33N3O5/c1-16(2)28(17(3)4)25(29)18-8-11-21(23(14-18)30-5)32-13-7-6-12-31-19-9-10-20-22(15-19)33-27-24(20)26/h8-11,14-17H,6-7,12-13H2,1-5H3,(H2,26,27)
INCHIAUX=WSFOBNFSFIDIJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219887
SCANS=8404
43.05566	257.91217
55.055298	1176.13562
80.049995	187.820023
81.03463	178.128616
93.034164	239.356003
105.045135	266.502167
107.060005	247.833618
110.038353	302.385834
120.044006	128.19754
123.04464	116.09745
124.038414	97.132576
133.039734	961.206848
135.055893	1451.331177
136.039948	256.576355
148.03833	203.048721
151.038498	689.81604
151.051559	1089.536011
151.075394	114.917473
163.05043	6261.973145
163.072571	45.607555
205.097122	9749.902344
206.554016	35.377525
355.12973	425.733551
373.143341	143.020203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219888
PEPMASS=454.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1
INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)
INCHIAUX=QEBYISWYMFIXOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219888
SCANS=8405
95.086464	80.885368
109.102089	53.498287
122.023117	49.087627
133.039139	73.163506
135.077881	98.347069
140.035385	65.212433
151.052048	129.599014
163.048676	233.288574
191.053558	203.163773
202.977844	55.382828
203.053787	10537.138672
203.070847	81.656761
205.098587	103.532181
219.047791	182.958084
288.010712	52.278233
288.02655	165.523224
288.043945	33383.816406
288.066956	79.711792
289.0578	92.271141
290.477356	24.114595
290.762787	18.384016
452.30072	58.058666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219889
PEPMASS=496.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silodosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219889
SCANS=8406
42.036015	118.019028
56.049866	73.624687
69.033401	113.844559
70.066177	1517.035767
79.054817	70.43718
119.070091	57.71653
121.029655	56.588009
144.083557	62.626743
157.087921	129.050629
159.103943	597.545166
170.095886	276.793579
172.077423	45.317966
172.112488	1661.199341
179.094589	68.502182
184.074921	55.25539
185.094681	38.341755
186.091858	279.910492
188.107346	110.524605
198.127487	294.944244
200.106812	3038.884277
201.101303	123.471176
211.100311	52.154617
217.146561	46.727962
218.150955	155.201157
226.123657	204.492706
244.13295	2224.680664
261.159515	9216.02832
262.103973	1805.099121
262.152374	23.288376
262.177246	110.765022
461.204773	2103.182861
479.214996	165.615662
496.247833	88.752724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219890
PEPMASS=606.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219890
SCANS=8407
39.022514	12.404963
41.039696	24.744789
43.019119	88.421806
45.0341	30.308342
55.055229	24.701784
57.034588	146.459946
65.039871	81.729645
67.05529	1345.220581
69.034111	29.864265
69.070892	150.942642
71.015068	64.520439
71.05011	124.638847
74.060829	380.29248
74.072929	15.153275
83.050385	30.244907
83.085449	25.696472
85.06546	123.921661
93.069794	24.122803
95.049759	4539.953125
95.057358	25.540037
95.086418	42.810677
97.065605	357.474274
99.08107	44.561829
100.07692	25.280029
105.07	36.591179
107.086052	34.524967
109.065613	48.190544
109.102821	60.435402
111.11763	29.569916
113.039101	29.887676
113.05024	49.212616
113.060226	15212.743164
113.069778	149.243622
113.074287	64.613449
115.075447	38.742134
119.087051	14.968465
121.102386	164.247543
123.080383	72.172928
123.117714	30.66658
124.119148	18.459352
125.097252	38.867027
126.092262	200.368637
127.075256	26.783113
137.096085	92.971642
139.112686	92.780487
142.085388	22.246103
144.101456	399.548767
144.109146	19.30616
149.095795	20.798948
149.132706	48.762585
151.077759	44.154202
151.148819	139.592484
155.107758	10.977979
159.115479	30.370121
161.133942	59.153732
167.142059	27.671534
168.102615	22.901197
169.158813	63.333244
177.126434	32.416359
183.10257	20.085728
186.103485	22.26277
186.112686	2946.80957
186.125534	90.872719
189.164886	31.799065
195.138275	63.725414
205.118378	36.389858
207.174255	80.991997
211.133408	21.94849
223.134995	64.947914
225.18338	115.459938
225.190674	13.229675
235.169159	30.53451
247.202988	23.928928
253.181076	27.987211
265.214935	107.795502
265.220459	37.967148
283.230042	32.101936
309.203247	17.324665
349.236542	13.758139
349.24118	19.865664
350.239838	18.159855
610.347107	13.443952
628.362427	68.710106
629.370789	35.467503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219891
PEPMASS=628.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219891
SCANS=8408
95.050804	43.492458
113.060562	220.397354
484.254517	30.484314
610.351624	28.058647
628.358032	43.851654
628.367371	1331.533569
628.392395	29.55197
629.356384	13.180243
629.399902	15.290378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219892
PEPMASS=566.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219892
SCANS=8409
111.045464	51.52095
135.016403	44.910854
148.036774	22.143349
154.083878	100.756592
161.973282	20.668575
189.026077	20.82827
200.048538	59.345699
204.021286	41.999054
212.973572	61.533066
241.082855	24.282846
263.056641	22.785534
263.062592	269.695282
263.069244	57.594677
338.023346	17.050739
398.078552	27.460989
414.041992	10.171191
462.104462	71.902039
524.084412	64.179581
524.090088	85.294716
565.35498	10.540648
566.127563	33.055695
566.133484	234.297928
567.141296	44.380527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219893
PEPMASS=544.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219893
SCANS=8410
43.019405	290.757812
44.051105	424.473785
55.018906	46.789627
57.034775	83.001343
59.051933	54.190971
61.011185	57.681858
70.029823	42.071213
83.049294	404.707916
85.01123	100.553909
85.029785	82.763924
90.055992	86.340759
93.071991	37.630302
95.049156	131.60141
96.044739	22.022776
100.077744	92.044411
103.054031	52.406445
106.004814	61.81609
110.060066	87.198669
111.044815	572.391357
112.039078	54.403706
113.034645	649.840637
121.064804	316.044128
124.078247	40.905041
127.018944	81.169403
129.055466	210.36528
139.99263	63.288273
145.031586	80.41021
167.04631	218.856247
183.020569	130.400452
184.013123	50.049915
200.046951	5112.452637
200.061722	42.804314
201.043488	26.441854
216.024368	523.475037
223.072113	51.117954
228.042587	365.121674
241.081894	824.630615
242.092117	79.701332
246.054688	37.670372
262.02652	79.234322
262.033539	12.062398
268.047302	29.832176
316.041199	49.775703
344.069519	45.206528
344.077515	31.132872
432.124237	55.925396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219894
PEPMASS=499.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teludipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3
INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219894
SCANS=8411
44.051216	174.669724
55.018734	38.825272
57.070686	40.091286
58.066238	1260.878174
72.045425	214.438461
73.028564	50.460148
83.013954	26.771875
83.061836	53.457722
115.053696	62.323566
123.088943	38.965508
123.093781	63.298405
124.039856	110.180977
124.099716	367.988373
131.050217	208.592865
151.087189	155.395187
159.044983	23.439844
167.09285	35.50956
169.097626	274.146698
181.066742	40.600029
181.088425	53.825172
193.066391	143.762146
194.094788	89.498825
197.128845	292.504333
204.079422	27.479265
207.104187	104.578598
220.075119	88.830154
222.07756	109.1595
234.086121	67.589645
236.069473	28.314535
236.107635	22.336824
236.144211	63.55875
238.084259	136.560226
238.090271	57.454063
238.120529	39.984116
250.0849	92.267189
252.102829	126.135246
260.071075	61.737103
262.08548	648.759216
265.132385	188.996368
266.109375	26.535624
266.118011	585.498169
278.074982	34.217472
278.082336	1385.683472
278.093781	26.462967
279.150787	21.795937
280.089539	19.886448
280.095551	304.209076
280.106171	160.70874
280.155426	76.004723
282.112762	43.871895
282.148376	27.798096
282.158173	26.143448
284.140045	23.893648
290.082397	120.293747
290.116364	49.548092
294.11087	30.628029
295.147705	15.468778
295.166504	190.630447
296.092499	43.263634
306.076843	867.726807
306.091736	11.540114
306.111328	51.393173
306.137787	27.632971
307.144745	181.954468
308.090637	157.137527
308.12735	323.216705
311.174194	469.148529
323.138947	70.606567
324.08667	62.22459
324.09201	79.18644
324.122192	18.6905
325.155334	165.328293
333.11911	162.797928
334.105408	174.924423
335.175232	66.971085
351.127563	21.665306
351.133942	844.424072
351.167786	87.618782
352.11734	835.72467
352.134674	30.356594
353.185669	357.857697
353.190796	113.350357
356.150909	19.415157
369.146332	156.194641
369.181061	488.075287
379.163574	664.438538
379.174683	74.26416
379.197327	28.847542
380.150238	120.276138
397.17514	8173.496582
398.459686	29.019949
425.206573	812.519775
443.201324	20.870228
443.20932	69.801178
443.221924	449.845734
444.219269	141.791992
454.24823	25.649252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219895
PEPMASS=434.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121083-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1
INCHI=InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
INCHIAUX=GMJWAIMJHBTYPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219895
SCANS=8412
107.049812	3362.202881
206.079483	528.853699
264.086029	157.432419
374.102478	802.100342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219896
PEPMASS=278.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylprocainamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
INCHI=InChI=1S/C15H23N3O2/c1-4-18(5-2)11-10-16-15(20)13-6-8-14(9-7-13)17-12(3)19/h6-9H,4-5,10-11H2,1-3H3,(H,16,20)(H,17,19)
INCHIAUX=KEECCEWTUVWFCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219896
SCANS=8413
43.018715	524.332703
44.050213	699.237061
65.038696	4016.819092
70.0653	81.054375
72.081047	1160.232666
74.096016	696.375305
86.096344	122.349915
92.049461	21935.837891
92.060524	102.219498
92.551666	92.473106
93.033775	1426.186768
93.045235	72.719879
100.112198	2159.637451
110.060577	368.872803
111.04406	158.322296
119.036919	108.112755
119.984222	140.681534
120.013763	30.949417
120.028931	98.512444
120.044807	111076.273438
120.057465	3838.748047
120.320305	67.043007
120.362267	277.113068
120.369102	275.130035
120.735481	31.739176
120.864944	11.882169
120.886719	41.986496
121.012024	79.366203
121.028259	17119.580078
121.040382	401.729858
121.460335	17.522697
121.736084	13.039359
136.074875	422.817017
161.944717	16.747395
162.054977	10346.571289
162.066177	150.097427
162.07756	181.904037
162.826569	19.087309
163.086823	14181.800781
163.101242	23.754528
163.287842	18.867897
164.057419	110.234528
164.070374	7485.351074
205.077805	31.649082
205.097214	43069.992188
205.116806	146.94722
206.012772	19.086729
206.11647	22.602642
206.134521	16.915455
207.946762	12.196472
278.188171	65.085091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219897
PEPMASS=266.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mirtazapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN2c3c(cccn3)Cc3ccccc3C2C1
INCHI=InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
INCHIAUX=RONZAEMNMFQXRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219897
SCANS=8414
44.049896	151.963425
70.06411	220.768234
72.081009	1739.056641
91.040833	100.532524
92.049004	701.566162
104.062912	104.853668
110.060318	162.353638
115.053947	369.585327
117.044441	107.0
129.069031	165.695099
131.072739	102.264191
144.079834	96.589409
167.074036	390.399719
178.063293	96.256104
180.078262	137.939026
182.098022	112.101608
194.084717	495.922729
195.09201	6314.711914
209.107559	831.705688
223.122284	179.443146
235.12204	293.504059
266.162598	372.642151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219898
PEPMASS=379.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZINTEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Cc1ccccc1)NCC(O)c1cc(NS(C)(=O)=O)c(O)cc1
INCHI=InChI=1S/C19H26N2O4S/c1-19(2,12-14-7-5-4-6-8-14)20-13-18(23)15-9-10-17(22)16(11-15)21-26(3,24)25/h4-11,18,20-23H,12-13H2,1-3H3
INCHIAUX=XJBCFFLVLOPYBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219898
SCANS=8415
55.019146	116.637726
55.054466	1157.003418
60.044304	85.366974
65.039001	482.059204
68.050194	142.141617
77.038811	160.920547
78.0466	437.261078
79.041862	926.779175
81.057915	299.154144
82.029045	68.244736
90.979485	77.836937
90.989105	89.563751
91.013	18.412018
91.054337	77228.734375
91.065979	1180.144531
91.075966	27.46607
91.331223	159.943802
91.556396	43.489376
91.617287	25.23399
91.659859	17.160685
91.723656	34.203358
91.777184	26.130264
91.849419	24.188278
92.050934	117.385201
92.096199	25.352076
92.502495	57.272182
93.057442	133.191055
94.055161	155.711136
94.065109	2581.850342
95.060257	214.958771
95.078911	68.237869
96.044167	32.765415
104.049492	1847.370483
104.056419	47.271515
105.046082	92.159218
105.057465	13152.741211
105.069778	5324.296387
106.041344	1439.074585
107.06823	96.491508
108.044624	1343.462524
108.051979	71.574852
110.050591	80.270432
121.051506	241.069382
121.075813	2178.537842
122.035332	88.268974
122.060249	6389.266602
122.929497	35.367157
122.99247	35.255341
123.005852	22.837421
123.053162	111.846962
123.067574	34538.992188
123.993752	26.63431
124.100975	14.31683
132.044556	4090.642578
133.052139	5518.389648
133.066544	34.451378
133.075928	1666.514893
133.100815	4304.390137
133.86853	36.867451
134.052521	193.011551
134.069702	220.924988
134.084106	44.716213
135.054077	346.16037
139.061615	363.644836
149.070892	7470.14209
149.082779	82.736015
149.966003	36.537575
150.063812	69.645058
150.078796	47407.59375
150.088242	62.000244
150.094589	108.320717
150.195236	17.379421
150.203781	42.114471
150.660492	53.965649
150.92804	36.425407
150.964264	25.457972
151.099075	25.495243
168.089523	96.018463
186.019821	338.01004
212.037582	756.949341
228.866058	23.883133
229.005463	92.271034
229.063782	36734.675781
229.082596	144.317505
229.437286	14.206174
229.502274	10.071163
229.934509	38.616459
230.240845	35.479321
230.571136	15.241281
230.703018	37.63937
231.003708	20.416121
247.071121	204.231445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219899
PEPMASS=331.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivotilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1csc(NC(=O)C(C(=O)OC(C)C)=C2SCS2)n1
INCHI=InChI=1S/C12H14N2O3S3/c1-6(2)17-10(16)8(11-19-5-20-11)9(15)14-12-13-7(3)4-18-12/h4,6H,5H2,1-3H3,(H,13,14,15)
INCHIAUX=WOUUWUGULFOVHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219899
SCANS=8416
43.053841	212.894592
44.979366	260.266418
56.979427	1490.977661
68.997337	290.409546
70.029358	632.347961
70.995956	273.949493
71.991135	169.337158
73.010841	2989.307373
84.974121	33841.289062
84.984665	246.921005
85.985817	71.742737
86.005226	92.767441
86.96936	535.26001
88.021027	300.104889
98.007927	85.013855
112.968788	446.786407
113.016533	458.578278
114.000931	3959.598633
114.011597	81.105324
115.032516	5103.379395
128.948227	87.571701
128.964172	10620.356445
128.975021	42.168343
130.96199	27635.882812
130.975647	233.366058
131.612686	12.020446
132.957245	552.348816
140.931915	47.156696
140.97966	33.406334
141.011719	67439.023438
141.026306	443.18396
141.119217	25.734236
141.355881	56.577213
141.499298	10.47527
141.77626	43.391296
142.116104	34.621704
142.305664	31.734716
143.007523	700.486694
156.98967	55.527126
158.95723	1129.092041
174.951645	5899.066895
216.997223	759.591736
224.977783	240.87471
244.987015	80.694656
270.95401	41.01215
270.966217	3388.072021
270.985443	17.236729
271.973907	121.61795
288.973999	492.736969
288.981079	51.722244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219900
PEPMASS=454.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cnc(C(=O)NC(c2cc(F)c(OC(F)(F)F)cc2)c2c(F)cccn2)cc1
INCHI=InChI=1S/C20H12F5N3O4/c21-12-2-1-7-26-17(12)16(10-4-6-15(13(22)8-10)32-20(23,24)25)28-18(29)14-5-3-11(9-27-14)19(30)31/h1-9,16H,(H,28,29)(H,30,31)
INCHIAUX=QEBYISWYMFIXOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219900
SCANS=8417
43.01778	45.545727
67.054398	39.124165
77.037918	30.200247
105.044731	84.769753
105.057617	47.713791
107.047829	69.980316
109.102333	75.550804
122.023087	133.948242
135.054916	371.261414
140.033676	47.122215
151.038849	448.069275
163.049896	1913.533447
172.075043	40.703308
191.055618	246.585388
202.793396	24.064686
203.044388	55.610725
203.054214	19781.833984
203.06398	181.304825
203.075272	271.056366
204.084549	18.298313
204.521561	17.827326
204.847382	27.017349
205.096802	1886.625366
219.049026	604.163269
274.055542	31.928762
287.9776	122.589211
287.985992	53.679424
288.011749	42.380028
288.044128	54355.824219
288.056396	85.089668
288.064514	445.217072
288.151184	14.771615
288.796753	17.577137
289.024109	12.077798
289.097504	31.997402
289.267151	20.25963
289.376678	26.389114
289.388641	14.11062
289.399384	16.904226
289.562347	25.763716
289.708069	10.949765
289.829681	15.866451
290.265717	22.665808
291.905579	15.797995
355.131287	111.485237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219901
PEPMASS=496.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silodosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219901
SCANS=8418
42.033531	122.30687
56.051773	271.163269
70.064842	2068.388916
130.063354	81.651764
144.081406	160.512115
146.088165	83.393272
156.080292	210.109482
157.085709	379.922943
159.104813	1106.932495
170.09642	443.444092
172.112488	1897.589722
173.081253	56.960491
174.092453	93.057053
176.091095	45.356647
185.082123	366.616791
186.092072	482.962585
188.106613	371.424683
190.084915	69.309189
196.112991	158.742599
198.126587	293.090454
200.107132	4168.446777
200.119141	67.758591
202.105438	41.617046
204.101242	163.890289
204.124084	179.497543
211.099701	77.816093
216.100311	90.26593
217.129715	97.833374
217.138962	63.404743
218.120346	38.316818
218.1539	168.054352
226.123596	471.335022
244.133102	3330.475098
261.144165	82.965569
261.160004	14762.632812
261.17749	90.719864
262.105499	3242.757568
449.206451	280.520782
461.203491	2458.69873
461.228851	35.494133
479.215027	612.295654
496.245209	162.577957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219902
PEPMASS=518.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silodosin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F
INCHI=InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)
INCHIAUX=PNCPYILNMDWPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219902
SCANS=8419
141.090439	103.0
197.075104	140.0
223.253433	42.0
269.020477	81.0
274.147827	112.0
317.04071	92.0
326.18042	240.0
518.227051	344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219903
PEPMASS=491.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163441 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1
INCHI=InChI=1S/C24H28N4O4S/c1-3-7-21-12-13-22(27-33(31,32)17-19-8-5-4-6-9-19)24(30)28(21)16-23(29)26-15-20-11-10-18(2)25-14-20/h4-6,8-14,27H,3,7,15-17H2,1-2H3,(H,26,29)
INCHIAUX=DLCLUCKWNGYHTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219903
SCANS=8420
173.068298	131.479156
187.084518	471.984558
264.122681	20.727835
307.117737	27.931702
336.14859	38.248909
336.156067	96.935867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219904
PEPMASS=469.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cnc(C)cc1
INCHI=InChI=1S/C24H28N4O4S/c1-3-7-21-12-13-22(27-33(31,32)17-19-8-5-4-6-9-19)24(30)28(21)16-23(29)26-15-20-11-10-18(2)25-14-20/h4-6,8-14,27H,3,7,15-17H2,1-2H3,(H,26,29)
INCHIAUX=DLCLUCKWNGYHTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219904
SCANS=8421
65.038681	934.048218
67.053932	190.742462
77.03804	220.747772
79.041222	43.478729
79.055557	183.025391
91.030258	73.367485
91.039444	182.826126
91.054031	47216.96875
91.066208	490.682404
91.331245	46.91407
91.850555	17.127506
91.895439	20.556433
92.049232	121.746498
93.01152	20.411438
93.044914	140.514755
94.064911	373.562958
95.060516	157.608063
106.06472	5973.995117
107.061348	125.242554
107.083809	81.670204
108.067474	121.097816
108.08075	189.248001
110.05999	88.74707
120.080078	248.550201
121.075615	4739.416504
121.081741	240.199646
121.088226	80.509712
122.05864	144.90448
123.05455	696.084961
123.091042	1117.662476
133.075684	1119.020508
134.060364	925.698608
135.091568	1089.408447
136.062897	2828.216553
137.073502	124.638329
137.083237	877.422974
148.061508	42.103291
149.071472	1395.839844
151.086395	12741.02832
153.101486	182.96109
162.079575	74.891708
163.049423	349.734711
163.087204	2058.803955
164.094589	3842.794922
177.066925	460.067596
177.102783	93.548622
181.044296	103.726898
181.09964	66.29509
191.080612	378.698547
192.088745	1214.323242
192.109802	63.234272
197.117722	269.74115
208.10556	71.692108
213.102524	757.00354
224.098206	106.087547
225.115784	141.933136
225.13826	292.936676
227.15683	182.429916
239.044998	148.766006
239.118484	46.999866
240.150558	54.601173
241.134933	454.03656
242.141174	4235.429688
242.149841	136.807327
242.158981	108.891136
253.130859	42.520405
254.140366	527.619629
255.148361	2974.052734
256.14444	490.835693
271.145264	393.415009
283.144714	4439.243652
289.099854	55.142204
299.153259	135.684326
299.162048	165.29837
313.165436	49.5653
314.173889	595.149597
347.105682	3291.428223
347.138824	52.831371
405.226624	1113.084106
469.191803	136.883102
470.193481	181.30043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219905
PEPMASS=606.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219905
SCANS=8422
39.022945	36.226551
41.039078	48.421207
43.018223	122.921585
43.05455	24.940416
55.054104	48.088913
57.032227	46.476334
57.034294	186.57869
58.065331	119.394569
65.039246	53.122364
67.05439	2163.905029
67.066216	25.234079
69.032814	45.65395
69.069885	295.562988
71.013206	58.34029
71.048958	287.416809
71.058464	22.856802
74.06012	463.034576
81.069672	28.860451
83.048492	41.03035
83.086998	44.272572
84.080536	27.417788
85.028397	21.720276
85.065437	116.700699
86.031723	26.675077
93.070015	42.701344
95.036835	30.890676
95.048996	7086.884766
95.059662	62.284523
95.085388	69.073174
96.065529	25.653811
96.089767	17.246456
97.064873	302.628204
99.080994	41.129578
100.077271	33.786251
107.084961	60.100758
109.06382	44.319
109.100548	139.628662
109.105217	16.696667
111.081612	29.031071
111.11657	34.160294
112.975952	18.003115
113.025543	20.230461
113.047096	16.271301
113.05957	22551.603516
113.071381	170.51886
113.077988	18.789728
113.143776	15.495775
113.815125	27.054747
119.084625	28.453978
121.097488	19.71063
121.101425	344.105804
123.08007	149.713547
123.116188	50.837872
124.122276	14.325998
125.095879	83.507706
126.091591	291.723114
127.074371	53.218773
127.113327	30.673851
135.080933	28.334305
135.117874	32.840664
137.096115	133.939682
139.075073	15.47563
139.112427	103.998444
141.054916	29.63534
144.102371	458.531036
149.097351	16.796009
149.130997	29.833241
151.075165	73.054329
151.111618	27.304668
151.148193	78.489754
151.15506	23.434793
152.150604	20.834557
153.091965	29.498215
155.106247	37.984764
161.134628	52.70097
165.086288	19.590115
165.127594	25.55398
167.142822	53.468266
168.100128	15.501304
169.086136	15.497468
169.159134	32.315453
169.164719	17.766964
177.127701	30.821482
183.101822	34.439053
186.112549	3966.883789
186.134308	26.515987
195.139069	100.697876
197.156067	15.426678
207.171661	51.094917
213.146423	23.812626
217.160248	20.982948
221.115128	14.108519
223.131729	70.863129
225.183334	73.627098
226.187469	39.503128
241.143814	34.628784
247.205078	27.633671
253.174835	14.890324
253.181	17.095583
259.152618	25.971304
265.207733	45.94561
265.213776	72.656227
265.219574	29.383547
266.219879	18.8111
279.158447	16.200424
291.191986	14.160118
291.196045	38.255646
309.207184	70.71888
331.230743	40.282139
349.236389	36.428844
628.368164	95.235489
629.369995	14.43279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219906
PEPMASS=628.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5P8VR47M4P [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C(C)=O)C2O)C(C)(O)CC(C)C(O)C(C)C(O)C1(C)O
INCHI=InChI=1S/C30H55NO11/c1-11-21-30(9,39)25(36)16(4)22(33)14(2)13-29(8,38)26(17(5)23(34)18(6)27(37)41-21)42-28-24(35)20(12-15(3)40-28)31(10)19(7)32/h14-18,20-26,28,33-36,38-39H,11-13H2,1-10H3
INCHIAUX=YYAIHIDSVFXXHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219906
SCANS=8423
67.054398	60.371517
95.05024	104.972076
113.06057	449.292358
144.101715	51.61879
151.073547	63.882664
186.113358	55.877602
425.257721	61.633404
484.250183	129.917862
566.358887	15.951257
610.357666	31.589806
628.311218	36.184277
628.36676	3069.967529
630.391418	47.308231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219907
PEPMASS=544.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219907
SCANS=8424
41.038815	84.434929
43.017899	963.684204
44.049759	1475.683594
55.018421	267.765137
55.054203	207.065887
57.033413	179.60025
61.011215	111.801804
65.037743	56.766541
68.049004	28.363655
69.032585	185.700943
70.02887	291.627563
73.011368	48.048447
75.044624	201.634232
77.038063	80.953308
80.047791	34.496353
83.049187	1767.123779
84.044708	108.641869
85.0103	234.780365
85.028061	343.499878
87.043976	214.461411
89.005219	449.328857
89.007896	38.670872
90.055038	402.497894
94.028885	33.43784
94.06543	25.122135
95.024208	17.634253
95.049469	302.177795
96.008881	180.689331
96.044533	337.992004
98.000488	67.128578
99.026459	51.149426
99.04454	93.242493
101.005295	45.713379
101.059402	60.040371
103.05439	119.379387
106.004234	204.781067
106.065048	73.568741
109.010803	12.811792
110.06012	311.767456
110.077187	49.998493
111.044067	3961.70874
111.05349	65.853966
112.021194	184.464371
112.027573	48.006981
112.039001	147.10997
113.0345	2352.359619
114.035652	116.929237
115.019119	87.925339
120.080208	292.139587
121.064316	961.702881
124.013657	64.066948
124.018509	25.102213
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127.021179	103.076355
129.054474	529.756409
130.065613	90.219879
131.047607	64.797417
132.100494	85.078827
134.059402	136.12236
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139.051239	66.030342
139.991791	174.18483
145.032913	241.360779
149.041061	26.383762
150.054489	46.742352
153.065445	241.689331
155.047699	237.974945
162.055817	188.781219
163.021805	155.858765
165.009506	271.496429
167.044876	2077.07959
167.057159	97.46965
180.987854	20.443903
182.033783	139.148514
183.01915	418.153656
187.036926	36.214809
190.993835	36.100903
194.004776	38.590088
195.076004	37.603073
198.015045	40.368534
200.04718	21206.943359
200.065521	129.110077
201.090225	18.148672
201.313934	27.097391
201.366104	18.806404
202.042679	27.470535
210.033325	59.813709
214.991409	31.84907
216.024216	1896.484619
223.075363	249.318008
224.049286	94.271187
226.991653	90.456696
227.994598	40.106083
228.041702	1515.495972
229.049423	26.463245
241.071838	41.90575
241.082489	2774.406006
241.096481	49.271843
242.094482	63.107914
258.069885	88.466835
258.074554	43.453838
262.032623	207.931671
268.039856	147.774872
270.03363	85.124863
270.037628	275.163788
283.020172	55.7542
301.022797	25.903872
301.035278	33.014431
316.041443	519.443481
326.064117	43.759705
344.061615	82.227058
344.07312	271.406647
358.087982	51.834133
390.074799	163.298065
432.117279	23.378693
432.124268	163.187408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219908
PEPMASS=566.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL790409 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=S)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)
INCHIAUX=XFJMOMBVBMXWCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219908
SCANS=8425
44.049896	35.412258
66.03141	31.409662
111.043571	34.494808
112.037079	95.953499
118.93383	18.374012
135.017014	257.513916
148.037094	13.646664
153.077728	30.456362
154.083923	521.785034
160.978928	17.240501
161.975479	111.628525
188.045273	125.976707
188.959732	17.855312
189.028091	209.626801
189.970581	68.81739
200.044922	137.11647
202.049728	54.36071
204.023117	182.570358
212.973785	80.852043
216.041824	23.791903
222.027008	39.814384
223.072205	52.24287
232.016983	147.872528
234.013504	18.279709
238.007278	43.704613
241.082291	26.929169
250.024582	18.669634
263.063385	1314.577515
280.053223	28.53686
281.077057	124.700432
283.002655	18.3167
310.077515	25.527719
325.046051	73.611679
341.021881	29.221704
350.071198	30.186804
359.006927	60.380871
360.069305	30.457745
384.062958	20.99498
393.07901	13.178073
398.075775	24.929504
398.082275	62.5112
412.057861	29.583361
412.063843	79.962265
432.165527	34.179909
453.048645	118.822144
454.107025	156.21225
462.090973	26.803629
462.103638	459.68631
463.099945	30.407858
488.214447	10.15792
524.065491	35.723312
524.077209	13.643372
524.086914	441.035858
525.094849	79.565262
566.112793	13.217877
566.134094	930.783875
566.142395	32.879131
568.12677	84.855919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219909
PEPMASS=499.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teludipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3
INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219909
SCANS=8426
42.035389	83.549362
43.041477	57.100574
44.050251	277.676483
46.065514	44.914005
55.018101	173.175461
56.049492	86.145088
57.070023	178.917892
58.065357	2730.397705
70.065201	157.674332
72.044525	324.134766
82.065514	107.210121
83.011833	44.320766
91.055275	58.061283
102.053658	41.160721
109.051796	88.995972
109.075287	102.193398
121.052551	58.526867
123.059021	47.466763
123.091446	202.826645
124.038658	240.197906
124.098778	361.475281
126.055244	110.047508
131.04982	268.406372
144.100571	67.166359
150.055542	81.454918
151.086899	494.960236
152.061951	99.318748
153.068787	86.487885
155.086243	104.925003
162.078979	88.929367
165.069351	128.467606
166.048981	67.438972
167.084259	181.398727
169.09816	270.864014
181.0896	127.047569
182.102936	93.412254
191.085846	93.026108
193.065842	227.758606
193.08609	103.014099
193.097961	125.49382
194.096848	293.779022
197.127899	806.349548
206.09877	141.952911
208.115158	154.237488
218.094696	82.580635
220.07576	217.148376
220.109299	45.710209
222.078629	93.292007
222.091888	211.221298
222.125305	104.224518
223.074448	108.478477
234.091843	613.65979
236.072586	426.904663
236.105774	151.099838
236.142853	59.273647
237.139191	124.889359
238.086914	344.236542
242.12117	60.680328
249.124588	120.773705
250.086899	160.010071
250.108383	88.434731
252.102478	324.076416
260.067322	137.380051
262.086212	1597.232056
263.119995	62.53537
265.133118	301.252838
266.118622	634.222107
267.134369	43.995502
278.081207	3108.85376
278.111023	31.842125
280.098389	741.484985
280.125214	134.562851
280.132874	296.302338
280.154419	51.000019
288.066559	375.299866
291.08728	49.851963
292.120422	81.622574
292.135956	59.346664
295.140686	130.015366
295.16507	412.048889
296.126495	103.267441
305.127838	262.014435
306.075989	2893.770508
306.112762	150.239227
307.131744	49.015747
307.143463	291.810608
308.127686	991.154846
311.159149	44.691784
311.174408	1673.104492
323.139404	426.568634
324.089325	363.400024
324.123657	289.13089
334.105347	922.456665
336.119965	142.730606
351.119843	74.606979
351.133209	2091.211914
352.119232	2132.440918
353.171967	47.59306
353.185394	1442.541138
356.147034	49.010807
365.144653	66.553551
369.144287	525.547607
369.159363	82.868233
369.184174	672.629639
370.139923	105.032898
379.165497	2013.07373
380.148254	614.462585
397.175415	21180.783203
397.195587	244.585297
398.726196	20.995758
398.976135	17.066519
399.232513	70.79184
425.20694	2041.666748
443.21756	1069.323486
453.233185	52.351707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219910
PEPMASS=521.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teludipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(CN(C)C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
INCHI=InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3
INCHIAUX=DKLVJXTUCNPMDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219910
SCANS=8427
269.077942	192.904663
374.10141	93.584152
375.167358	114.614372
404.129669	96.217766
421.141205	36.587547
465.19397	477.578552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219911
PEPMASS=492.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-072 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
INCHI=InChI=1S/C24H27N3O5S/c1-24(2,3)20-15-19(27-13-12-21(28)25-23(27)29)14-17(22(20)32-4)9-6-16-7-10-18(11-8-16)26-33(5,30)31/h6-15,26H,1-5H3,(H,25,28,29)
INCHIAUX=XMZSTQYSBYEENY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219911
SCANS=8428
433.260254	90.493332
492.158691	459.488892
494.156708	41.777069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219912
PEPMASS=434.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121083-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(Cn2c3c(CCCC3CC(=O)O)c3c2c(F)cc(F)c3)cc1
INCHI=InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)
INCHIAUX=GMJWAIMJHBTYPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219912
SCANS=8429
107.049072	3944.999512
107.058624	332.273804
179.054642	168.454285
192.063599	217.526474
204.056885	29.232248
206.079437	1256.362427
219.086517	81.356209
247.079498	173.873672
265.090057	1105.793091
374.102234	1913.088989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219914
PEPMASS=456.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL126463 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCOc2cc3c(cc2)c(N)no3)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C25H33N3O5/c1-16(2)28(17(3)4)25(29)18-8-11-21(23(14-18)30-5)32-13-7-6-12-31-19-9-10-20-22(15-19)33-27-24(20)26/h8-11,14-17H,6-7,12-13H2,1-5H3,(H2,26,27)
INCHIAUX=WSFOBNFSFIDIJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219914
SCANS=8431
41.038536	31.33593
43.054874	143.418274
44.01342	36.518871
53.040314	39.950817
55.054607	651.033508
55.063538	23.418596
65.038116	297.644104
67.054489	137.964584
68.997635	40.806099
70.064255	130.635666
77.038261	79.479446
80.049751	130.683853
81.03363	59.226337
86.059921	119.652786
92.049995	227.594086
93.033142	416.215546
93.043671	75.630127
93.069473	68.178383
94.028275	36.458824
95.062035	131.259735
96.042183	32.103394
105.035072	30.490494
105.044731	285.804657
105.05706	139.430756
106.028351	111.800102
107.048958	125.319412
107.060104	184.965851
107.086449	69.338211
108.020325	70.531219
109.040321	85.460686
109.069443	76.857681
117.044067	48.009636
117.068977	56.851002
120.008553	90.416473
120.045364	123.694435
121.038727	45.128326
123.044182	471.132141
123.055969	75.929871
124.038765	90.044907
125.05928	165.589645
133.039474	1199.30481
133.050247	47.576782
134.036133	103.931725
135.055298	1213.580933
135.062714	83.828072
135.080994	136.52298
135.872681	11.117049
136.039673	165.969315
141.05278	63.908787
145.035339	17.196636
147.030899	102.403831
150.044098	54.91674
151.03891	1364.221191
151.050232	821.996948
151.059433	46.556328
161.043457	98.425362
163.050323	7573.669922
163.066147	138.825623
163.075897	159.548523
163.870743	21.14159
164.420197	13.797114
168.064087	96.929703
177.066589	168.133057
177.104141	114.078171
204.333862	18.327887
204.847382	25.188976
205.096909	11942.516602
205.105774	14.27154
205.113602	113.132584
205.142349	34.013885
206.134171	38.302174
207.085144	11.357795
252.060165	46.13266
338.098785	14.943455
355.113861	38.754025
355.130463	1223.768799
355.147247	26.622934
373.136444	55.557407
457.308655	40.507156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219915
PEPMASS=348.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=108260-04-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
INCHIAUX=ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219915
SCANS=8432
41.031452	43.165527
44.972717	168.326004
68.045624	516.719727
70.061996	48.695763
79.018341	74.668922
80.048401	21.790451
87.023285	40.683189
104.05069	44.353535
106.06382	264.932617
108.043633	47.684883
112.020332	149.740158
114.036118	56.307133
114.055481	42.11145
116.053543	32.105381
118.038231	40.037544
123.057922	41.749447
128.016144	34.969517
140.015976	742.984192
158.026077	332.053101
271.038605	79.665428
347.247833	41.443298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219916
PEPMASS=310.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPERLAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1
INCHI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
INCHIAUX=OBWGMKKHCLHVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219916
SCANS=8433
42.026245	2322.693604
42.032967	95.610695
43.04248	46.03294
56.044868	695.495178
58.060234	3886.002686
70.06189	398.202698
72.078056	97.262833
82.063271	119.480911
83.026794	150.412827
84.066139	74.662918
84.0784	7251.368652
85.074577	457.740906
91.051949	80.738518
99.090355	91.979065
104.048035	40.371872
109.044304	334.348022
116.048431	1342.971069
130.063126	83.582352
135.047409	938.048584
135.052032	20.451221
137.06427	126.740822
143.073364	75.749016
148.054581	55.652508
149.062744	138.59877
170.054123	532.59137
177.057297	73.053879
177.066025	96.578239
183.059952	4711.583496
184.057083	201.070251
190.064819	5396.478027
190.085129	49.402073
194.867874	32.094467
195.050644	194.261749
196.0672	237.927444
197.075851	1105.448975
204.080429	606.558838
208.054871	1898.880981
210.026855	22.645433
210.07103	18364.105469
210.087906	146.217026
211.085983	187.287048
212.087677	565.406921
223.105698	58.183208
224.087341	1180.509644
225.081879	28.463163
235.078659	72.894913
236.083038	95.781181
238.091675	158.100189
251.100433	67.917809
252.105118	83.757072
253.081116	69.571449
253.096176	112.943291
253.113647	66207.351562
253.133514	796.743042
253.575806	122.163513
253.585724	123.176758
253.966827	62.462849
254.008713	19.25452
254.271835	16.830702
254.659576	29.673109
255.013474	10.778761
255.309219	31.402514
279.128876	9536.989258
279.137939	27.358429
280.090393	25.253204
308.153198	115.169731
310.16391	12.307549
310.171631	5327.871094
311.168671	352.264587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219917
PEPMASS=326.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ifenprodil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219917
SCANS=8434
39.014164	18.435238
42.025974	251.15596
43.010376	1268.874146
44.042492	236.392853
44.073406	17.108194
51.017765	111.109909
53.032398	184.02803
55.012997	427.577209
55.049622	108.382256
56.044662	829.050354
57.028667	1457.552856
65.034775	265.081146
67.037582	27.94845
67.05024	99.145508
68.046112	171.213348
69.066788	53.739185
70.061577	597.116943
77.03611	1279.394287
79.051697	3138.944824
79.064308	65.468781
81.067322	1140.182739
82.063171	1081.912354
84.078163	569.428284
91.052299	12688.741211
91.06044	167.972031
91.067665	12.93454
91.581383	13.923544
93.032234	17.951582
93.068199	355.156799
93.073799	81.300186
94.040001	499.469666
95.027634	71.947289
95.07122	280.206482
96.081261	58.828201
97.722244	47.056019
98.094521	127.146828
103.053329	1626.580566
103.066315	47.245911
105.05732	37.360435
105.068909	12482.728516
105.076805	71.503914
105.089256	39.258774
106.889198	10.243128
107.047821	6860.456055
107.288147	38.967125
108.199493	11.402441
109.063705	2519.794922
109.071381	96.024185
110.094025	276.35733
115.05349	1203.586182
115.062965	35.488976
117.069099	4016.305176
117.07663	113.38855
117.082199	32.008232
118.041534	96.025375
119.047943	117.436699
119.060349	33.432381
120.056656	1500.691284
128.059158	102.244576
129.068832	505.616119
130.063446	82.770714
131.050629	342.029022
131.084946	1660.784668
132.07785	44.609848
133.053452	47.419403
133.064407	5409.815918
133.081589	88.247932
134.605942	15.284788
135.066635	47.391472
135.079895	1832.542969
135.086761	122.956718
145.065781	322.561707
145.102707	40.19054
146.060593	102.359718
146.095032	53.726727
147.069061	96.332184
147.079727	305.053406
148.070862	49.209583
150.091843	230.805832
151.075836	2136.897461
151.084869	34.895161
155.087936	12.975521
159.079224	171.849075
159.11731	106.403191
162.090591	306.640411
174.09082	136.108307
174.12767	1956.666016
176.127274	65.59687
176.143661	14412.970703
176.160141	102.635284
176.852982	15.570414
176.959091	25.318855
177.20697	21.851355
177.220123	12.279427
178.205566	32.256645
186.126816	99.127731
186.140198	41.431046
188.102997	42.641384
189.115952	82.678215
200.142105	69.901939
202.122726	317.481079
214.160431	48.667809
215.163376	45.85215
216.137314	37.476589
232.169418	152.007568
278.152344	94.575508
292.163513	39.116772
292.170441	569.632568
293.177185	3425.47876
293.197815	121.226349
294.173035	145.107697
308.114471	64.244385
308.201172	24649.429688
308.218506	78.236259
309.193298	102.974144
309.220032	67.073006
309.336456	18.695116
309.393707	37.226707
309.712738	25.364464
326.212036	1395.046143
326.219391	29.992743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219918
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALOPRAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
INCHI=InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
INCHIAUX=LJBBMCNHIUJBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219918
SCANS=8435
43.047119	76.637527
44.042507	1472.728516
55.049484	93.066757
65.035118	757.087952
65.044556	12.341624
69.066353	123.541496
70.061546	338.563416
77.036079	740.47998
79.05162	1247.080322
89.038483	74.781998
91.052284	22212.960938
91.064209	192.860703
91.106972	13.452194
91.187019	28.714252
91.605438	11.185087
91.986176	17.422194
103.053192	870.773987
105.032051	173.481766
105.068886	8142.27002
106.025108	24.747467
106.058678	17.06929
115.053535	2730.968262
117.068878	3893.326416
119.084938	580.281067
127.053406	792.51062
128.061432	4186.970703
129.063309	68.400475
129.083603	38.178627
131.085678	2273.542969
141.069595	1493.184448
143.073792	79.428062
143.085663	6871.670898
145.065292	256.455658
145.103271	54.684635
146.096344	100.423592
147.080002	124.868332
153.070007	340.600983
154.076721	867.512573
155.061325	129.63736
155.095123	24.626577
158.095932	89.442856
165.069931	196.663223
168.091415	42.910252
169.101501	2694.682129
169.1129	39.490223
178.078247	382.928528
179.08522	400.29599
189.071045	135.052383
190.082916	78.90107
191.08606	1907.920532
202.07811	332.551758
203.084976	959.501892
203.091309	66.167885
205.101227	6121.070312
205.125626	89.602417
205.189087	18.058369
208.092499	40.174156
215.084869	219.653366
217.099792	1028.924561
218.109726	1722.892334
219.116714	3776.02832
221.131668	189.935684
223.112488	160.164352
231.115234	171.361908
232.125275	1574.361938
235.145569	48.627911
245.132782	35.152737
247.140167	106.231918
247.148087	1899.236572
265.15564	37.537136
278.190338	1034.948608
296.197723	145.470078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219919
PEPMASS=496.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/2615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1
INCHI=InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
INCHIAUX=ZZMFJJDBKSYGRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219919
SCANS=8436
85.077438	52.289074
164.08287	121.295731
165.094421	58.665058
179.106216	126.659027
191.080933	109.034966
205.072266	169.904816
205.083679	37.542934
217.071365	23.078074
218.07933	28.836172
220.095871	705.110535
233.103348	11859.216797
233.120392	89.129417
234.136353	67.820946
234.217148	10.79792
245.103378	1517.374756
246.110214	2490.677246
247.11467	47.054733
263.112183	155.461594
263.116577	46.324425
263.122559	37.963421
274.134003	87.50634
287.138794	72.5037
288.145508	450.846375
290.15448	293.020355
290.161957	743.497253
302.164978	49.243576
316.141571	399.80658
330.147675	20.176655
330.156586	65.922577
452.190369	43.9259
454.208008	156.472305
454.233704	42.525272
481.230896	41.43412
496.255768	5167.864258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219920
PEPMASS=406.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL468349 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2
INCHI=InChI=1S/C22H25Cl2NO2/c1-15(21(26)27)25(2)13-3-11-22(17-4-6-18(23)7-5-17)12-10-16-14-19(24)8-9-20(16)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)
INCHIAUX=CDVLPBUKUVKVBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219920
SCANS=8437
39.015392	44.653755
56.044453	328.216614
58.060562	1996.780273
71.046112	19.892315
71.070778	84.649384
72.077576	417.635071
77.03653	104.633492
79.052986	30.66539
84.078217	1272.744385
89.036957	390.222717
89.041893	51.543945
98.99836	45.874008
100.110939	246.911102
102.044846	46.811562
102.053726	452.60907
103.052971	2116.27417
103.059853	169.492096
104.069305	358.521576
115.053596	1491.083374
116.060707	1540.072266
116.07106	57.877289
124.955559	15.052347
125.007317	28.621674
125.014732	17961.166016
125.026413	158.056396
127.01207	2001.844604
127.053108	333.092346
128.061707	840.882324
129.0793	37.934223
129.340469	18.322517
130.07724	2057.442627
130.084625	45.001461
131.086121	66.933334
139.030792	3642.217529
139.044586	35.545795
141.028198	313.203156
141.069962	338.694366
141.081497	39.564049
143.061539	77.459152
149.014832	1402.978638
151.011414	97.570755
151.030869	6325.083008
151.045685	74.609512
151.054443	42.363438
153.027588	655.961609
153.049774	172.292679
154.076996	41.609592
155.040192	38.692745
155.060715	117.091774
155.084747	239.686996
156.092133	403.081421
162.022446	154.511154
163.03096	1210.778931
165.028946	74.906761
165.046616	4695.49707
165.060425	119.700134
167.043503	645.930664
173.099136	90.473213
177.046875	519.425537
191.062454	5248.79541
191.075302	57.722744
191.085876	437.89621
193.059204	528.31189
225.047302	109.823906
226.054764	906.257202
228.048828	38.596672
261.023621	2491.86499
263.020233	792.221863
275.035889	15.57997
303.070007	342.937531
305.059509	90.717384
305.068451	82.21711
360.127533	3831.041992
362.125671	938.387634
362.138611	34.690926
406.134308	2918.415771
407.241211	17.230675
408.130615	1048.442627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219921
PEPMASS=293.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMETHINDENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1
INCHI=InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
INCHIAUX=MVMQESMQSYOVGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219921
SCANS=8438
42.026264	268.968353
52.020805	50.230919
56.044334	152.939102
58.049419	100.418488
58.060368	8901.819336
58.072762	11.913637
58.778172	26.928968
71.069557	116.208931
72.078186	180.609833
77.036018	560.61261
78.03112	4734.09668
79.039085	984.381287
79.051849	554.334534
79.900703	15.00144
91.051308	187.829803
93.056419	424.448181
103.053078	84.369179
105.939102	18.106869
106.055489	71.65921
106.064026	26573.779297
106.079102	179.85759
106.670944	23.749907
107.045212	27.000061
115.05278	410.501404
117.0569	181.106796
120.080772	214.975006
127.052711	90.717896
128.061768	1646.760376
129.068832	1940.711426
130.065781	136.979813
131.069946	206.416641
141.069702	1300.833496
143.085617	1064.817627
153.067993	254.239822
155.085175	533.25238
157.088028	74.812485
167.070465	56.96973
186.12738	667.111023
193.088089	114.699905
194.093628	167.209824
205.088608	372.041595
207.108185	46.265057
218.096161	1191.041382
220.112854	1200.793579
222.129105	900.298462
222.149368	68.202744
232.112259	1321.13208
246.127579	252.037628
248.143295	17641.587891
248.161911	101.099854
248.844925	45.936069
293.201477	453.033966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219922
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL420897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H23N3O4/c1-26-18-15(21-8-2-3-11(20)9-21)7-6-13-16(18)22(12-4-5-12)10-14(17(13)23)19(24)25/h6-7,10-12H,2-5,8-9,20H2,1H3,(H,24,25)
INCHIAUX=ZASYVQUJFRKPOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219922
SCANS=8439
55.048237	485.335388
56.043755	218.401978
67.050591	810.296875
68.045387	192.463623
68.134247	29.565678
79.049744	65.596519
83.070976	208.327774
89.034775	87.20195
99.090317	39.701359
104.050285	173.375061
106.027962	103.218697
108.045319	52.954903
116.050171	65.241005
116.062004	55.543571
117.056953	219.246231
119.060028	119.774826
120.042175	154.027832
130.065079	145.861679
132.044937	173.288193
132.069641	471.311066
142.052658	83.514214
143.07283	265.881836
144.042038	229.610535
145.053375	140.979874
146.059631	281.023315
146.854492	37.903282
147.028992	89.452461
147.053131	202.428833
154.067932	131.623978
156.068573	151.054581
157.087051	139.953201
158.060684	229.686722
158.096329	257.763306
159.053741	99.772659
160.06369	310.139435
160.074722	111.989731
161.045715	131.170258
169.07663	661.683594
170.060562	304.815704
171.055511	330.885895
172.075989	599.851868
175.062943	122.412346
175.102097	124.53186
182.059967	178.909653
182.080963	82.14843
182.093704	65.467262
183.067993	277.336212
183.092255	85.015594
183.104965	95.5336
184.064316	101.889404
185.070847	857.614807
187.04924	173.596588
188.039688	37.294186
189.067337	207.753876
195.092575	338.656769
196.075607	113.23867
197.061508	44.094902
197.070908	1635.691406
197.085983	186.79187
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198.055695	164.505249
198.115372	2014.862427
199.04628	223.119766
199.087662	1464.30603
199.110184	99.728264
200.068954	413.110504
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212.067993	164.164642
213.066879	611.199402
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223.087646	113.699043
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227.081955	900.520081
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236.105988	131.76445
237.101608	999.44928
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238.072723	106.668274
239.044037	191.15773
239.083649	718.315491
239.117981	6586.744629
241.097275	4793.952637
251.081009	121.034653
251.115616	655.352417
252.126892	220.61087
253.097107	2397.07959
253.132874	6753.921875
253.143372	44.207233
254.104874	3483.621094
254.153656	43.318539
263.117798	44.069523
264.123779	189.28331
265.094604	89.535812
265.133301	4660.521973
267.076874	311.13623
267.112915	3458.4375
269.092438	389.179321
277.376678	44.015415
280.120544	1045.949341
281.128082	4652.455078
282.099976	1041.288452
282.13562	9357.939453
287.100769	207.919815
297.139801	94.5298
297.159637	14702.69043
297.183136	78.335655
297.482544	18.120258
299.070557	18.130306
308.116211	742.889099
313.117157	86.567299
323.138855	2608.087402
326.124817	129.6866
340.165955	654.829895
341.149109	9581.652344
358.175995	75.485146
985.532471	10.249947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219923
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL19328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
INCHI=InChI=1S/C17H17ClFN3O3/c1-7-12(20)6-21(7)15-11(19)4-9-14(13(15)18)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25)
INCHIAUX=FGAPXYWEQVSGDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219923
SCANS=8440
37.000904	167.374329
39.014515	286.474915
41.030216	352.036835
44.042171	3676.589111
44.048447	56.392746
58.06039	1529.958252
134.03952	387.698792
146.050842	143.177948
148.054413	77.899544
152.048065	95.442902
154.06424	226.730667
160.051529	65.566162
161.050095	641.406799
165.984482	76.178093
168.001587	149.493195
172.056519	96.821907
174.074844	197.858459
177.020477	258.21933
182.059784	207.899078
187.065002	50.123264
195.011124	548.470703
195.038956	20.082176
196.02005	1096.657593
200.051346	349.369781
201.047775	136.949844
201.057755	533.625977
204.033035	80.379005
209.033218	102.51432
216.067398	89.041084
223.041214	387.881256
224.01593	1023.109802
226.012344	278.767212
228.069641	83.684898
229.039398	803.635193
229.077896	395.461334
236.990524	127.758003
236.998703	288.684021
238.997543	183.004684
241.037476	115.840179
243.994202	71.785347
244.002762	320.657684
246.003067	137.716766
249.02565	102.182632
249.100403	111.415558
249.997513	86.200905
251.003998	704.2547
253.039871	64.620995
258.004639	120.10952
260.021393	68.483986
263.004517	153.7444
263.037689	930.488953
264.009796	1847.567993
265.034546	191.324173
265.054413	4930.596191
265.072906	54.913292
265.462799	49.433834
267.050354	888.549744
269.107086	157.968124
270.078186	140.922363
272.080902	104.493057
277.053741	111.830971
279.032318	460.944885
287.042328	134.269485
289.044128	72.958916
291.032684	2117.661621
305.048828	3667.125732
309.04361	1795.194214
323.062073	209.958694
328.082001	548.060364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219924
PEPMASS=363.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9685533 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N
INCHI=InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26)
INCHIAUX=NXKOWQUWRFWFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219924
SCANS=8441
39.014412	53.352276
41.031425	165.396591
52.000107	24.586603
55.049198	271.779266
57.064648	95.385963
58.048271	73.955048
65.034988	212.227112
67.05069	1926.335938
67.055893	47.907959
67.059669	83.971817
68.046188	314.408936
79.023384	21.440962
82.062263	181.92981
83.068535	107.168503
84.078308	493.356079
84.085838	36.935425
111.078995	68.195129
121.017532	206.665207
123.034264	169.715164
123.079849	47.253803
130.066147	47.715458
135.0345	77.592308
135.047607	54.577248
150.045547	114.776978
157.075165	58.744648
161.014893	145.000488
162.046463	103.201126
169.077301	69.076393
171.064957	40.818542
174.046585	79.416069
177.042679	37.391792
178.040115	202.490829
189.009308	293.181396
189.083084	325.325897
190.039871	96.512108
196.086288	60.04026
199.069336	90.662292
201.069275	262.067078
202.042038	233.8853
205.041077	92.940102
206.037079	496.726837
207.020065	130.681244
215.059036	83.014893
216.093414	310.111572
218.026962	51.42001
218.036438	747.945801
224.047211	35.113964
225.025436	15.76355
225.064178	160.062851
226.089691	30.458979
227.062302	54.547787
229.061768	45.143547
230.036514	914.437561
236.046005	61.265362
237.051498	68.53257
244.088928	40.717579
247.062271	635.255371
247.072159	104.536728
248.049057	34.810905
252.076691	80.209457
255.055374	183.568069
257.062317	45.71233
271.268707	43.084175
272.082733	6328.462402
272.110687	50.726738
288.904999	24.615564
289.003937	49.83392
289.060974	28.283197
289.075684	21.734884
289.09137	78.659691
289.109467	43298.527344
289.130219	225.513443
289.258911	24.44268
290.024994	13.545845
290.092102	48.420952
290.123047	25.972464
290.445312	24.361477
290.478821	19.399221
290.492889	20.928329
290.565552	11.452211
291.058899	12.849288
291.09848	22.233572
291.224304	29.263966
291.515106	12.144623
291.63205	11.771083
291.721619	10.233232
307.120026	4666.248047
307.138428	88.052467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219925
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vinburnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41
INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3
INCHIAUX=WYJAPUKIYAZSEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219925
SCANS=8442
39.015247	226.204056
41.030605	326.602722
42.026455	1205.55896
44.042343	4207.003906
53.032188	238.095428
55.013092	546.437988
55.036808	878.780945
55.049011	1684.533447
58.060009	280.943817
65.035072	593.950684
67.050644	4835.967773
68.046211	1236.778076
69.030861	201.206802
70.061722	6212.45752
77.036201	1192.350464
77.040199	36.436478
79.051224	2857.179199
79.059311	95.155876
81.067352	1092.69751
82.063072	1387.527588
83.046875	631.786011
83.070564	2843.869385
84.07872	7020.766113
91.052444	2395.666504
91.061806	83.14061
93.055229	238.180145
93.068382	1744.491211
94.063126	890.458801
95.047249	626.296387
95.083961	4040.252686
95.09623	83.14061
96.078865	792.280701
98.09507	1556.361206
103.052788	337.102905
105.068459	1130.992432
107.084045	1639.460205
108.080826	1215.849976
109.065964	200.514771
110.059502	158.697311
111.078995	441.684662
111.103111	157.652237
112.111046	984.962524
115.05365	638.845276
117.069328	1155.763062
118.064529	731.064026
119.048447	96.797325
119.084015	365.355469
120.05629	153.189453
121.063156	362.455994
121.087852	41.54208
122.095947	1222.291382
124.075729	1672.982788
124.083168	237.861938
124.111465	2314.570557
128.060684	132.132431
129.069138	784.744568
130.064911	2424.647217
132.044052	181.604416
132.080536	2377.595215
133.063446	514.72467
134.09552	1471.365479
135.080429	585.776794
138.092316	262.542023
143.072769	614.57959
143.085327	184.690231
144.080566	7522.508301
146.061203	95.957024
146.097092	401.276825
150.09166	1647.005737
152.106964	2919.455811
154.065338	644.936462
156.080017	985.932556
158.060532	524.870483
158.095291	849.492432
162.42691	48.095013
164.106964	496.776001
167.072723	1031.636353
168.08078	2377.344238
170.060654	649.564819
170.09697	1066.453247
172.112732	667.382568
180.080048	1651.729858
181.101044	138.282883
182.05957	549.432251
183.105209	347.532593
184.075485	909.647217
184.112808	821.657898
186.09137	81.177567
186.128281	218.54245
187.086823	84.616455
193.086975	180.990112
194.097412	1200.519653
195.069305	106.436111
196.074112	1346.953979
197.083466	3132.425049
198.128784	967.215942
200.107208	85.506203
205.089523	215.393082
206.095642	423.647156
208.077362	123.326904
208.110626	1110.123901
209.083023	272.067657
210.091324	1454.820923
210.100143	89.284019
210.12793	1247.60376
211.118896	74.069534
212.106918	1994.551758
220.076111	118.391014
221.11142	92.871216
221.121185	147.801636
222.09201	1891.060791
222.128235	798.655457
223.099136	2636.5896
224.104782	2691.088867
224.131744	2228.494141
224.144135	1227.756348
226.122299	7603.889648
226.164429	90.80928
234.129456	85.689796
235.098953	1125.369751
236.142471	1423.733398
237.114761	2013.366699
238.122574	22525.197266
238.140778	66.158066
238.15683	461.053192
239.150192	103.025444
240.140182	346.897064
246.128296	336.9758
248.108429	161.599548
248.134308	128.267624
248.145447	530.563477
249.115143	1973.023438
250.159164	330.116425
251.131256	364.298096
252.138199	5056.12793
252.160263	250.464371
253.170151	5477.791504
253.18782	154.375793
260.144653	275.442993
263.125977	301.852539
264.138	5026.409668
264.147644	77.656242
266.141235	2649.4646
266.15329	13263.47168
268.188293	167.587585
277.171265	143.790787
278.153961	1928.96936
295.180542	46874.214844
295.202118	262.005219
297.135742	49.147163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219926
PEPMASS=339.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M50367 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1
INCHI=InChI=1S/C20H22N2O3/c1-2-25-19(24)13-17(23)15-9-6-10-16-20(15)22-18(21-16)12-11-14-7-4-3-5-8-14/h3-10,17,23H,2,11-13H2,1H3,(H,21,22)
INCHIAUX=JGABLCCPSPJIEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219926
SCANS=8443
39.015106	98.821983
65.034798	1309.876099
77.03627	226.293762
79.051758	197.261581
89.035194	49.172112
91.037399	33.755611
91.052261	38035.683594
91.064743	397.773285
91.329559	28.779739
91.335564	13.656547
91.486931	14.500697
91.735298	22.992449
91.832428	14.351237
92.032814	23.178576
92.320847	20.297989
103.05291	256.219513
103.614273	56.450245
105.068687	1469.188965
105.07634	31.71146
115.041992	110.358055
115.053383	1322.53772
115.064545	38.664955
116.048386	878.486145
119.083504	206.597626
129.055313	174.865402
129.058517	281.665405
131.060318	296.351135
132.073685	28.747551
134.060028	153.138107
144.068985	542.029846
155.060226	919.382019
156.068024	1251.960083
157.06987	19.438824
158.04512	93.754578
158.083618	4284.520996
158.099884	98.87854
159.054916	174.589157
159.741425	37.844723
159.916031	32.168346
160.06282	4659.836426
169.076248	205.315811
171.056534	243.582397
171.091965	644.325684
183.055954	1059.899292
184.06311	17726.119141
184.077118	105.807846
184.086365	75.965958
184.890411	14.530778
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185.077194	35.190697
185.108124	96.208328
185.459015	25.552551
186.115021	607.443481
186.788437	10.200393
197.070358	1044.772705
198.063171	28.504471
230.103409	102.033234
230.10965	110.886086
231.108963	39.122917
235.127716	85.329292
236.135422	57.988464
247.087494	25.097361
247.125519	64.302139
248.129425	92.244461
249.138733	3134.798584
251.117538	2454.340332
251.128296	48.289635
260.094849	28.569502
275.100494	86.053772
275.117981	40332.394531
275.137909	137.001129
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276.06308	13.459727
276.141693	139.622543
276.365112	24.549189
276.421448	46.010548
277.121826	38.261082
277.170776	590.185669
277.261932	49.58622
277.534485	19.924797
277.64859	19.871618
277.7229	14.990247
278.181702	37.397259
279.109222	33.874767
279.149597	1081.888672
293.128052	1843.573486
303.14975	121.661598
321.159698	8177.84375
321.174438	83.40358
321.180817	44.53231
321.187958	53.239613
321.228302	54.705956
322.329895	18.91205
322.499084	18.804752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219927
PEPMASS=529.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibutamoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219927
SCANS=8444
39.014519	92.098404
42.026741	64.469032
43.032917	47.275642
58.060291	18478.443359
58.068668	69.4543
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60.039803	189.083893
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91.04464	76.092873
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91.064156	503.319427
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150.091309	4480.1875
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160.099396	187.101578
173.095749	56.19952
178.088516	50.932285
188.13118	3296.473389
188.139969	121.619034
188.148529	123.555893
189.138916	88.760307
190.122757	2478.657471
206.080963	87.111137
217.132004	165.300354
221.121292	78.309975
233.121002	186.035934
234.124161	59.248844
235.144119	6734.839355
235.163742	71.874405
263.138763	957.604309
265.06778	44.423092
265.098724	50.802792
267.116364	14528.548828
267.137543	80.04464
269.110535	349.51297
278.17749	58.084068
293.093292	69.457207
336.135162	290.516968
336.140869	26.077082
337.153778	41.777817
338.134125	52.199631
355.153503	29.76305
357.163361	502.215179
365.210358	418.990753
427.189392	50.588058
444.194244	3834.838379
444.220642	22.360956
445.186707	142.222
445.19574	62.342491
450.263672	119.022118
796.834045	15.915839
1126.891602	12.237484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219928
PEPMASS=551.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibutamoren [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219928
SCANS=8445
151.086243	111.107231
176.031265	214.3022
228.062515	36.320339
414.177704	345.501404
472.24411	788.275818
551.232361	607.334229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219929
PEPMASS=546.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219929
SCANS=8446
72.077667	94.886215
219.075699	36.890697
222.070084	18.261328
373.14682	68.347961
502.207001	1144.524048
546.197205	1185.959106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219930
PEPMASS=524.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219930
SCANS=8447
56.044834	270.38092
68.045967	176.027985
70.062134	397.418732
72.041763	100.477356
81.030586	85.080566
84.042328	299.476868
85.074478	1050.52002
86.058105	60.1255
96.04335	181.702316
98.05954	88.685539
100.073837	81.363815
109.040543	44.200787
111.053787	114.307663
121.076736	73.586876
123.090996	1166.013916
128.035126	81.727158
128.048782	15357.84082
128.057587	58.069794
128.064484	79.70195
128.076645	30.799889
129.12265	21.711571
134.058762	99.109741
136.07518	311.167328
146.059982	3017.695068
149.094849	17.66021
150.101196	313.600159
151.086716	2570.324951
156.044983	2127.05127
156.058838	60.481339
156.066071	109.408264
165.064758	15.972828
168.11293	63.681835
173.073013	102.6138
174.055786	685.572021
178.096725	56.374817
179.082001	1382.508179
180.079514	32.354828
184.0905	30.098228
185.071625	219.331131
195.076553	48.936684
195.109467	79.064461
196.107651	138.650452
197.07074	1824.821045
197.093338	103.276535
206.093323	113.018913
207.074219	107.14344
211.086594	191.290558
223.109116	194.383148
224.091965	104.964371
224.120941	60.754765
225.06839	71.833412
225.102463	363.733765
225.118774	98.593025
239.081299	2807.794434
240.113831	1792.168335
264.079346	136.746857
265.061005	218.919434
267.064178	17.896212
267.077515	1745.466431
278.115021	590.690552
282.080139	17.976942
282.086823	2411.547852
286.098694	26.351957
296.103302	66.489342
296.121368	90.085243
296.161285	167.916153
306.140472	205.377411
323.138428	73.933571
323.150604	8785.476562
323.165222	127.175507
350.108917	84.679703
350.116638	418.824615
351.142578	524.342834
351.153625	118.447174
361.121307	174.31131
367.140228	32.626122
378.144165	70.890602
379.139954	777.108948
395.169647	60.199123
395.189423	52.631809
396.155396	266.308868
413.173767	83.855713
413.182098	765.492615
415.195557	77.522385
460.164398	77.749016
462.219482	16.455412
478.172211	481.304352
479.297699	13.457089
480.223114	51.522568
506.20343	612.863586
524.212708	405.928772
528.702759	17.255886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219931
PEPMASS=367.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1
INCHI=InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
INCHIAUX=ILMHNKKMKWQVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219931
SCANS=8448
41.030788	45.555687
42.026222	3256.851807
42.033707	84.620087
43.047272	73.994606
44.041698	68.130905
44.972343	162.275803
54.028706	50.543465
55.049023	200.473923
55.462189	37.67012
56.044357	847.035889
58.060326	3623.77832
58.066582	74.192505
67.03801	300.006805
68.976372	58.022758
69.054489	355.110657
70.061989	803.146729
72.077682	680.46991
82.055443	60.356968
82.06279	2349.155273
83.026558	206.843155
83.05751	248.841156
83.071175	43.048019
84.078499	14272.651367
84.089157	142.330063
85.073662	354.286346
91.052902	202.32988
97.074394	477.61264
97.083138	42.452904
99.089699	143.749481
102.044991	33.532429
105.068039	142.953827
108.023415	650.804443
110.039536	691.05011
115.053299	1330.780151
115.062019	117.599785
116.054932	49.657116
117.068298	95.961502
121.009438	496.18988
122.039886	226.288376
123.024963	285.64444
125.051636	182.189224
128.061417	863.739319
130.069061	76.719543
134.017731	681.675171
134.040085	82.683815
135.025574	836.468323
135.036026	756.353699
135.047348	535.699585
137.02182	37.435963
137.059082	34.549026
142.065765	76.570053
146.019333	41.050194
147.026489	1562.028198
147.034454	371.456268
148.020813	150.301361
149.042145	357.911072
149.05127	1827.254639
149.064606	66.873039
150.046326	1059.761963
151.060623	47.24992
151.066452	167.461197
152.061768	296.669769
156.054657	76.897514
157.047134	34.610615
159.026306	521.230713
160.021301	182.59375
161.03949	73.940765
161.042938	894.94104
161.049942	151.041443
161.408112	37.921379
162.054077	98.101601
163.065842	103.644783
164.062225	74.970924
172.021179	143.391479
174.037949	68.887306
174.046295	262.513428
175.067169	106.657082
176.061905	3560.248047
176.068649	91.529305
176.073517	61.510674
177.060593	70.294006
180.055801	67.616951
188.062546	63.892326
189.047318	35.953785
200.061615	80.354897
202.075821	44.820957
204.093246	82.496864
217.088226	55.734791
224.07489	74.119835
233.11998	36.478172
242.039841	92.171944
254.044113	53.1735
257.049072	54.232525
264.093323	77.90464
268.04953	160.921066
269.05481	1005.571899
270.051147	114.077324
276.095367	74.929245
280.04834	58.579082
281.046112	65.952072
281.05603	285.634155
282.045441	65.804596
282.054138	53.114922
283.053894	76.968781
283.065216	99.591179
284.064758	2046.349854
284.083252	62.875301
290.074188	42.436665
293.054047	243.728302
293.057892	89.858604
294.049286	345.321869
296.064545	775.967651
307.067535	37.318745
308.055023	68.363029
308.065521	302.064392
310.063416	44.351196
310.080658	23343.212891
310.10321	150.702194
311.127045	37.370537
312.075989	223.187714
312.0802	166.673233
312.092682	50.152519
322.080353	141.680298
324.092926	208.810364
324.098053	58.451622
334.080414	35.665749
336.086182	49.022621
336.095886	1865.702026
337.107452	46.051044
338.091858	128.326263
350.112274	35.242992
357.058594	32.918598
365.123444	648.726257
367.109344	90.642967
367.138641	17714.833984
367.15976	89.947502
367.186035	44.82925
369.151459	52.187508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219934
PEPMASS=316.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butoctamide semisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219934
SCANS=8451
39.014599	328.368927
41.031162	902.206177
43.010773	105.114532
43.046852	1813.783325
43.536983	24.672964
44.005905	395.945129
45.026257	115.650452
55.012672	693.241638
55.049213	136.409592
57.065067	4297.19873
57.072113	33.714886
69.029739	759.715454
69.040833	34.159225
69.067078	83.53537
71.082451	2704.31958
71.089699	121.843704
73.025352	1281.448608
86.057869	636.769958
87.042503	160.283203
101.022026	1688.636353
101.034027	30.800812
113.129723	208.517715
130.158722	408.700562
156.137955	53.393597
156.175247	43.084393
198.185257	1085.516968
198.192719	31.852175
216.196381	351.265991
217.034454	18.105841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219935
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219935
SCANS=8452
54.028542	96.003906
67.03801	58.316517
77.036079	647.87207
79.051598	206.645248
80.046959	588.210815
90.191231	43.769684
91.052376	81.999237
105.047966	77.666809
115.053619	638.492249
116.048683	165.031952
128.988342	32.635063
129.043106	279.44281
129.069077	265.642761
140.049652	697.992249
142.02832	56.412682
151.055817	317.717163
153.069977	4282.389648
154.063751	92.626213
155.060974	123.191391
155.067398	74.091034
163.05455	850.525085
165.070175	400.747559
166.065048	284.484131
166.077988	67.62278
167.073196	490.958374
167.086655	54.485233
177.071167	78.053734
178.065262	590.925293
178.077179	3480.484375
178.098373	52.577213
179.0858	147.827972
180.06897	50.812263
180.080994	7635.515625
180.094193	60.578899
185.04715	840.749756
187.043121	62.417801
187.049408	79.217224
190.065308	6269.798828
190.073593	75.42234
190.082443	68.236755
190.094635	32.20274
191.071091	220.418839
192.068741	2293.17334
192.075638	171.795486
192.084366	113.706306
196.076416	113.352325
203.058853	318.615387
205.054123	60.374733
205.076111	859.174255
206.083862	3740.658203
207.078583	160.31575
207.091736	19933.96875
207.109299	65.211029
207.120132	12.875572
207.801117	30.463642
207.849197	26.802261
208.108978	49.982311
209.107086	49.777428
235.097687	4262.645508
235.106812	95.73452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219936
PEPMASS=442.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Supinoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1
INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219936
SCANS=8453
37.02792	108.0
38.01828	142.0
40.366913	145.0
42.027451	414.0
44.042522	424.0
53.034107	131.0
54.37064	118.0
56.044029	465.0
57.029472	110.0
58.060417	591.0
60.473957	118.0
67.34433	161.0
68.046112	149.0
69.990471	96.0
70.026093	534.0
70.062416	753.0
71.047043	182.0
77.036133	101.0
80.054024	101.0
83.058289	196.0
83.068306	97.0
87.041534	111.0
95.028847	134.0
97.063797	125.0
100.016777	178.0
105.055229	245.0
105.06945	103.0
107.070427	115.0
108.02166	190.0
108.05471	235.0
109.064026	98.0
109.089333	191.0
109.100113	96.0
111.056145	100.0
112.056473	97.0
116.051849	99.0
117.043785	95.0
117.057381	180.0
117.695488	106.0
119.047173	102.0
119.072876	115.0
120.07933	97.0
121.064499	344.0
122.039314	1443.0
122.045937	97.0
122.058975	168.0
123.034065	169.0
128.046921	97.0
131.075333	141.0
134.046371	119.0
134.059097	154.0
135.035599	116.0
135.106796	139.0
136.018539	249.0
136.112747	106.0
137.05043	369.0
137.083969	397.0
138.068512	485.0
140.069748	96.0
146.055328	228.0
147.022324	125.0
147.03537	14422.694336
147.048737	393.0
147.06778	220.0
148.027664	144.0
148.077148	988.871948
149.050842	6296.0
150.092224	543.0
151.027527	106.0
151.073868	121.0
152.071625	183.0
152.079376	126.0
153.092102	99.0
154.087036	428.0
160.075607	188.0
161.079605	211.0
162.023849	100.0
162.05336	116.0
163.061127	299.0
163.09317	115.0
164.070633	585.247681
164.395508	107.0
165.014313	99.0
165.045486	3192.0
165.078293	1669.364502
166.086975	363.81076
167.078629	137.0
174.093826	105.0
175.04631	129.0
175.098572	340.0
177.044968	2289.793701
177.0802	256.0
178.013657	99.0
178.086044	2523.046875
178.097488	128.0
179.111298	126.0
179.986786	95.0
180.102493	7944.724609
180.117447	114.0
188.022781	269.0
190.09996	97.0
191.094421	555.0
192.055603	292.0
192.062592	218.0
193.041733	565.0
193.252869	111.0
195.057098	624.0
204.101639	216.0
205.029602	282.0
205.036926	176.0
205.096863	125.0
206.117065	1081.0
207.108109	109.0
211.052124	184.0
220.052048	55013.226562
220.070053	356.0
221.12291	102.0
223.144211	43348.0
223.161301	696.0
234.098389	247.0
249.12326	3051.035645
251.123322	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219937
PEPMASS=464.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Supinoxin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1
INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219937
SCANS=8454
30.462734	12.223045
220.054169	145.102646
245.122635	161.669571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219938
PEPMASS=293.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMETHINDENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1
INCHI=InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
INCHIAUX=MVMQESMQSYOVGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219938
SCANS=8455
58.064934	951.583923
78.033829	522.363098
93.057137	66.178429
106.065132	2428.995361
106.075691	70.040207
128.061615	109.178169
129.070007	217.725479
141.069519	102.410942
143.085999	92.837616
186.127716	34.951023
204.080231	60.351685
218.099442	60.950459
222.128067	108.178055
232.113113	152.46727
248.143005	1398.158203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219939
PEPMASS=310.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPERLAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1
INCHI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
INCHIAUX=OBWGMKKHCLHVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219939
SCANS=8456
42.034115	717.44696
43.041451	84.168777
56.049706	155.725021
58.065159	1309.730957
68.048759	55.522842
69.057861	72.20726
70.065506	155.162018
72.081284	129.113876
82.06543	122.300133
83.029099	74.502533
84.080551	2736.660156
84.087914	56.384556
85.076553	221.994431
91.054123	41.153793
98.086586	91.564003
103.054352	93.013344
109.044479	141.563095
115.055771	34.684647
116.049065	305.42865
123.061592	53.604294
130.067062	57.014278
135.048508	354.227051
150.070511	26.99033
170.054047	254.655609
183.060608	1320.734619
184.057068	207.789413
190.065338	1649.161133
195.047958	96.495377
196.069687	164.021286
197.075912	314.363159
204.08136	188.130997
208.055801	696.386902
210.071136	6976.07959
210.092606	41.949375
212.088623	181.652649
224.086227	233.576935
236.086548	24.297976
252.104935	31.52392
253.004486	52.089958
253.113434	28023.125
253.134369	224.06279
253.16127	17.310221
254.694641	17.531511
254.719711	14.90553
254.804947	14.083088
255.05571	14.043343
255.113693	31.126007
279.128998	4907.632812
310.171753	2653.466309
311.182373	32.895695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219940
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vinburnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41
INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3
INCHIAUX=WYJAPUKIYAZSEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219940
SCANS=8457
41.039776	144.463699
42.033428	239.193893
44.049938	1412.745483
55.017971	75.919266
55.041153	232.387711
55.054184	560.106934
65.039963	140.171494
67.054337	1490.703613
68.049522	647.350403
69.069611	196.356476
70.064964	2179.851074
77.038857	434.844238
79.054008	815.404358
80.049614	459.770813
81.033943	212.619217
81.069527	459.689453
82.065254	563.372009
83.049706	414.588989
83.072182	788.380737
84.60321	19.974411
91.05394	496.520782
91.065056	85.018883
93.057968	192.706161
93.069801	705.165466
94.077682	46.437519
95.048943	263.255615
95.084625	1103.893799
95.092422	186.206863
98.096542	479.629517
105.056419	20.155142
105.069641	544.413025
106.063995	148.622437
107.085396	617.983459
108.080673	225.984085
109.088715	251.807678
111.081375	319.381439
112.111694	154.73909
115.054237	168.789673
117.056961	156.71315
117.069038	312.35553
121.063148	67.128395
122.059204	110.903534
122.096542	359.657928
123.080414	237.500031
124.075562	647.038269
124.112564	639.199951
129.069824	267.405945
130.064529	769.747314
132.080917	668.477051
133.065186	146.163101
134.096481	391.526642
135.079865	36.525475
138.092392	129.751678
142.06662	139.960175
144.080276	1899.232178
146.096375	226.984009
150.090591	769.828979
152.107193	862.257996
154.064819	192.03981
156.080536	205.341721
158.058777	71.85981
158.096573	256.926605
167.071335	253.824249
168.080292	680.329163
169.08783	171.849518
170.060669	129.958115
170.097549	120.477859
172.107727	102.696457
180.080124	551.723206
182.09845	505.820251
184.07515	305.523895
184.111191	247.372055
194.096832	381.600983
196.074692	612.141785
197.083557	993.626099
198.128067	125.042648
206.093964	68.844376
207.101593	105.487419
208.111557	305.031921
209.080505	60.126781
210.092621	521.362488
210.127762	321.092743
212.105957	690.83728
212.115005	111.187447
220.074585	69.785057
222.093292	168.597946
222.130539	332.313538
223.099411	1151.713013
223.122711	78.308372
224.131882	925.244629
224.142899	266.248718
225.114822	1259.7229
226.123138	2295.413086
234.093231	87.089478
235.100403	212.167267
236.143875	778.007812
237.114655	605.357422
238.122482	7414.151367
238.157928	322.300232
240.14035	103.174988
246.129562	67.282509
248.104858	67.312401
248.143417	66.092186
249.113937	584.631409
252.138016	1739.165161
253.169235	2487.879639
264.137939	1487.813721
266.140717	724.757874
266.153992	3896.012695
266.17392	154.523132
267.185455	326.574982
278.154724	571.122925
295.180389	14231.629883
295.191315	39.443066
295.212646	17.982496
296.202789	66.870842
297.051208	14.269367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219941
PEPMASS=326.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ifenprodil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
INCHI=InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
INCHIAUX=UYNVMODNBIQBMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219941
SCANS=8458
42.033604	97.757362
43.017849	1042.348755
44.049831	110.465584
51.022213	92.721756
53.03846	70.41227
55.018242	367.807404
55.054218	218.362503
56.049393	363.113922
57.033546	840.650085
65.038475	79.326706
67.041641	46.666519
67.053665	144.14241
68.049416	73.736443
69.057365	124.162086
69.069862	98.518303
70.065163	286.539734
77.038437	841.593872
79.054077	1924.084473
79.061714	44.704613
81.070137	467.33136
82.065254	490.49881
84.080894	503.38385
91.054054	7719.683105
91.062912	32.26318
91.779427	18.328524
93.072197	55.925266
94.041649	204.979141
95.07354	66.534561
96.080589	210.965912
98.096405	40.154549
103.054359	966.174438
105.044022	75.927818
105.069595	8078.087891
105.08049	140.983505
105.087738	43.241711
106.06958	15.270884
106.929985	23.272766
107.048851	4303.350098
107.064514	89.161354
107.152077	32.812534
109.06443	1682.853271
110.097321	124.079468
115.054611	648.867798
117.07019	2828.066406
117.078163	26.799894
117.087273	67.875046
118.04071	52.57
120.043579	40.222343
120.056915	788.450684
128.063141	34.340584
129.069412	398.168365
131.047577	240.174103
131.085373	873.535034
131.091049	14.568698
133.064835	3036.031982
135.080002	1471.283325
145.066071	60.382572
146.059341	109.104927
147.080795	75.461311
148.075668	148.060638
150.089874	112.949074
151.075272	1358.885864
158.095596	25.42198
159.078888	38.622139
159.116241	36.849262
160.077911	98.741302
162.091553	186.974991
174.089783	73.040718
174.127335	1327.966553
175.137863	46.680656
176.108093	133.773651
176.143204	9309.611328
177.517197	13.602653
186.130707	68.792809
187.097427	68.904755
191.082321	10.173625
202.123779	113.322563
202.157578	103.456299
217.143616	75.677681
232.170029	141.977707
292.153503	14.082251
292.162933	88.190308
292.171448	86.240967
293.171051	20.31337
293.17746	1919.067139
293.195618	25.318306
294.17218	58.943123
307.192169	42.269878
307.742889	13.983448
308.151917	23.067448
308.177399	74.373131
308.183685	70.835793
308.200867	16528.251953
308.218445	104.508965
308.225739	44.528801
308.250519	27.666199
309.147339	38.19392
309.157928	12.057709
326.202972	59.866257
326.211395	718.896362
328.218292	18.266201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219942
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALOPRAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
INCHI=InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3
INCHIAUX=LJBBMCNHIUJBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219942
SCANS=8459
41.038239	44.855251
44.050224	677.208435
51.023121	87.334167
53.038994	37.147633
65.038734	420.569153
70.06543	292.153198
70.070923	10.330696
77.038406	575.435791
79.053864	546.226807
91.05397	12473.508789
91.065239	80.577385
103.053795	576.209961
105.033043	86.744713
105.045784	63.2365
105.069626	4386.794922
105.844566	10.457413
115.054131	1210.823608
117.069786	2537.306396
119.085793	305.831299
127.055168	578.533813
128.056137	86.415558
128.062332	2347.236084
128.712128	13.409869
129.077606	94.547112
131.085022	1166.788696
141.069931	1286.012573
142.077316	64.041153
143.085419	3473.546387
145.064285	112.569901
153.069778	70.24176
154.077362	663.220642
155.06218	71.592949
155.07869	88.289345
165.066818	82.214088
169.100693	1735.43457
169.110168	65.280716
175.149521	15.246336
178.077713	248.163574
181.098877	46.586033
190.076752	345.385956
191.085052	1161.140503
192.095078	131.113815
202.078125	123.359039
203.085007	515.204468
204.092529	1153.243652
205.066559	39.987083
205.101074	3228.855713
206.100662	30.670933
207.119781	98.862999
208.08725	24.669025
216.091293	50.323284
217.097137	134.556473
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218.108978	726.267883
219.117172	1664.097168
230.107986	76.81636
231.121643	43.119171
232.1241	882.733459
235.134094	177.983215
247.140289	11.042948
247.148346	1337.920166
265.159241	91.569794
278.187988	199.342239
278.195587	104.073372
296.197968	118.132698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219943
PEPMASS=496.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/2615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1
INCHI=InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
INCHIAUX=ZZMFJJDBKSYGRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219943
SCANS=8460
136.049667	43.36076
179.105713	208.627106
205.074203	45.172672
220.094437	119.605591
221.094086	27.365448
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233.121414	15.204946
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245.10408	725.409424
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247.118835	1113.349121
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263.11734	53.093098
288.145203	220.674805
290.160461	286.073944
302.164246	35.356388
316.141479	128.992355
454.204895	140.95311
496.255249	1494.111328
497.254364	32.02739
497.270264	26.082964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219944
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219944
SCANS=8461
23.993616	99.0
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67.042816	222.0
77.037811	87.0
77.406319	23.0
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129.028656	85.0
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153.070419	297.0
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167.07373	224.0
168.066742	108.0
178.078094	410.0
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180.081772	1252.0
185.047211	98.0
190.064789	572.696411
205.075409	154.0
206.091064	245.0
207.092117	3267.893799
208.380157	30.0
208.495804	21.0
235.098938	623.104126
236.097855	112.0
297.140564	103.0
437.281616	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219945
PEPMASS=406.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL468349 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2
INCHI=InChI=1S/C22H25Cl2NO2/c1-15(21(26)27)25(2)13-3-11-22(17-4-6-18(23)7-5-17)12-10-16-14-19(24)8-9-20(16)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)
INCHIAUX=CDVLPBUKUVKVBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219945
SCANS=8462
56.050106	213.938309
58.065132	984.557739
72.080986	134.442139
77.03936	138.60907
84.080421	485.590698
89.039001	105.704895
100.111877	275.704803
102.054977	171.542877
103.053856	838.24353
104.0718	196.793808
109.101288	73.883362
115.054375	657.796143
115.068993	15.740126
125.015152	8588.068359
125.027557	190.238876
125.034195	29.226898
126.974548	17.257008
127.011421	1076.542725
128.061935	296.129608
129.069717	596.636963
130.077682	936.973755
139.030853	1315.968384
141.028961	246.303894
141.068329	200.772217
149.015686	845.804626
151.013214	73.187988
151.030136	2663.2146
151.040375	44.797302
153.028259	413.922516
153.047012	78.843605
155.058655	71.888626
155.085419	140.057846
163.030884	458.125519
165.046585	1776.792114
177.045761	316.553131
191.062363	2516.272705
191.071411	133.190338
191.087326	101.936462
212.038681	80.19825
226.054443	315.53244
249.005264	60.893341
261.022522	1310.262939
263.012054	83.917595
263.020477	141.248566
263.028198	62.130417
274.03064	29.718138
303.067383	60.812168
305.072906	44.192856
360.128296	2130.856445
361.1297	139.133636
362.126282	441.578003
406.132629	1946.599731
408.131195	485.600647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219946
PEPMASS=563.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L162389 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(CC)nc4c3nc(C)cc4C)cc2)cc(CCC)cc1
INCHI=InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
INCHIAUX=MLGCITBDCGSKQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219946
SCANS=8463
55.053741	93.0
69.03437	128.0
69.069611	54.0
116.069702	113.0
123.116112	101.0
165.068817	63.0
167.083481	185.0
167.212662	38.0
176.113907	103.0
181.102814	500.0
183.080475	88.0
194.107391	94.0
209.131271	124.0
211.043503	61.0
221.136673	51.0
224.122192	113.0
249.073807	90.0
273.088104	378.310028
273.096313	808.690002
288.094177	131.0
288.108124	346.0
314.083405	430.0
316.014221	57.0
463.220154	69.0
463.368896	44.0
489.194855	352.798309
489.238708	77.0
491.186035	71.0
498.368683	62.0
563.266541	192.861115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219947
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL420897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H23N3O4/c1-26-18-15(21-8-2-3-11(20)9-21)7-6-13-16(18)22(12-4-5-12)10-14(17(13)23)19(24)25/h6-7,10-12H,2-5,8-9,20H2,1H3,(H,24,25)
INCHIAUX=ZASYVQUJFRKPOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219947
SCANS=8464
55.054493	370.299438
57.070107	27.754951
67.041946	68.167557
67.054146	610.683411
80.049164	189.049347
82.064522	228.740799
84.080803	86.751678
94.064766	107.110207
96.083336	38.972317
104.047371	166.320923
110.095642	85.11496
116.050034	65.255493
119.036415	78.954453
127.055977	85.2295
129.057205	81.930809
131.075104	112.725754
132.069809	88.610519
133.052216	75.246704
142.055801	76.217918
142.066788	61.145222
143.073029	208.546814
144.04155	58.355873
146.058945	205.786209
154.069839	63.551453
156.067932	191.746719
156.081192	161.561295
158.046234	74.972282
159.06752	174.421875
159.101883	48.784016
160.061508	344.77652
160.076569	10.625168
161.047165	116.79615
167.059113	70.148834
169.07634	723.744324
169.083588	82.220024
170.060501	320.685699
171.056061	185.2491
171.072479	78.40625
171.10321	93.645462
172.039917	160.672318
172.075439	238.054092
173.106369	22.99551
174.054565	331.586212
175.099869	222.538422
182.059723	206.59967
182.083389	200.041092
182.09668	106.457108
183.054977	74.060417
184.062592	108.359695
184.075333	333.223206
185.0737	347.16275
185.081589	112.487701
186.091705	115.164314
187.047623	66.758095
188.056564	172.6931
188.095627	114.699623
196.075912	87.392159
196.099228	77.515724
196.111771	46.06966
197.070602	1138.105103
197.087555	62.317043
197.105698	194.303207
198.095093	130.436752
198.115631	1525.770386
199.050186	350.177521
199.087524	1051.083008
200.071701	117.894768
201.076721	239.087189
209.106293	158.187088
210.068085	49.630943
210.077805	199.536942
210.091415	47.538185
211.086685	954.535767
211.097977	75.118309
211.124481	62.590515
213.065918	245.536331
213.103073	951.214355
214.081573	223.049316
214.110031	123.84304
214.122498	143.910431
215.091415	71.470497
223.090652	47.524464
223.124374	124.12574
224.094772	414.225922
224.10289	99.835442
225.064178	178.212067
225.102875	1669.467896
225.116745	38.258785
226.089539	39.209217
226.099045	77.080933
226.109741	6400.26709
227.083481	373.52063
228.14624	14.446938
229.145798	28.044376
236.107101	17.874157
237.080673	25.2561
237.096436	40.654362
237.103394	554.565674
237.117401	97.503052
237.139496	192.297394
239.04454	89.141083
239.083694	458.225037
239.097366	18.536476
239.118027	4151.424316
240.079147	42.850849
240.089264	928.286377
240.417328	31.83106
241.09726	2336.839844
251.118851	536.368896
253.096802	1672.365479
253.133347	4905.49707
254.105133	2268.34668
254.127319	70.230255
255.114944	219.744476
255.151031	46.607559
264.124969	390.784637
265.098022	67.770309
265.110321	48.693542
265.134308	3087.400879
266.149078	28.237274
266.162598	13.921573
267.075562	138.574387
267.113251	2087.956543
269.091553	266.072113
269.161774	38.835793
279.110291	41.345112
280.120483	392.770081
281.128662	3564.775146
282.101013	613.904236
282.121429	89.129898
282.135803	6753.283203
282.154419	33.801834
282.174866	31.40637
285.087921	76.665337
287.102325	88.583527
295.105804	97.76899
297.159576	9078.092773
297.172913	30.018227
299.972717	29.408649
308.103363	61.413803
308.117523	258.775024
309.125061	67.449303
323.138214	1306.08252
326.127045	88.51265
326.133789	60.10199
340.165527	399.767914
341.137817	55.828373
341.149139	6800.670898
341.174255	71.917618
342.164856	140.443542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219948
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL19328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
INCHI=InChI=1S/C17H17ClFN3O3/c1-7-12(20)6-21(7)15-11(19)4-9-14(13(15)18)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25)
INCHIAUX=FGAPXYWEQVSGDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219948
SCANS=8465
70.065186	100.0
134.03775	110.0
187.076004	97.0
196.01358	91.0
215.059845	62.0
218.161911	13.0
223.006729	88.0
236.029739	175.0
238.029999	31.0
244.001221	69.0
262.033203	105.0
264.004669	48.0
265.011078	84.0
265.046875	98.0
265.057098	79.0
267.055328	88.0
270.07962	88.0
286.037903	65.0
287.141296	82.0
291.034729	106.0
298.973541	11.0
305.03833	68.0
305.175354	96.0
307.041168	142.0
325.057068	31.0
352.101654	67.0
545.32489	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219949
PEPMASS=363.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9685533 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N
INCHI=InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26)
INCHIAUX=NXKOWQUWRFWFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219949
SCANS=8466
67.054092	1038.293335
67.061234	118.334076
72.081261	95.674858
82.066292	169.508286
84.081024	181.679321
95.08477	97.975433
150.044968	89.975433
171.067001	83.280479
189.083908	150.657883
218.035492	567.851868
225.06369	67.008934
229.065842	135.596695
230.034454	228.451797
247.062866	529.171021
248.039627	108.329613
272.083313	4018.098633
289.045593	42.049133
289.109467	20770.162109
307.120636	2899.139648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219950
PEPMASS=339.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M50367 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1
INCHI=InChI=1S/C20H22N2O3/c1-2-25-19(24)13-17(23)15-9-6-10-16-20(15)22-18(21-16)12-11-14-7-4-3-5-8-14/h3-10,17,23H,2,11-13H2,1H3,(H,21,22)
INCHIAUX=JGABLCCPSPJIEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219950
SCANS=8467
51.02253	67.024025
63.022881	85.83696
65.038139	613.901489
77.037224	94.678993
79.054131	218.29538
91.054115	25023.386719
91.066795	173.157333
91.447563	11.300107
91.955055	13.771094
92.028137	22.552786
103.054802	204.32135
105.070137	999.883606
115.041641	91.519615
115.054466	813.956604
116.049301	676.189026
119.083549	235.255997
129.057327	598.724976
131.059769	126.637726
131.07373	47.750805
134.059113	30.471861
143.058105	74.368279
144.067703	279.786591
153.04512	24.113907
155.060562	750.346558
156.068024	1028.859009
158.071899	68.035873
158.083344	2464.043701
159.055573	175.5849
160.063065	2561.432373
166.054321	35.037769
171.09166	535.049438
171.106369	60.808002
173.071198	76.102409
183.055573	779.67041
184.06311	11715.703125
184.071732	24.990385
184.081467	47.269424
185.056335	160.138214
185.078857	17.986898
185.10675	31.32655
186.115402	329.75116
197.071518	608.318054
230.103149	165.869827
235.12326	164.433044
247.123474	261.888184
249.13855	2042.975952
250.136108	44.175732
251.117706	1650.561035
251.131744	16.932112
260.1008	97.412865
275.025238	66.822426
275.117889	24632.539062
275.134796	63.50441
275.143158	31.706135
275.281982	25.405352
276.079041	26.586056
276.134949	60.984467
276.405334	19.344534
277.169983	438.798615
279.148804	702.113953
293.129578	1041.675293
294.139984	46.21302
321.159088	5315.441895
321.181458	29.798092
322.194916	12.945785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219951
PEPMASS=529.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibutamoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219951
SCANS=8468
42.033455	72.098412
43.040878	79.01532
58.038895	147.554047
58.065311	15484.987305
58.072624	118.395866
58.648495	25.812998
60.04517	185.799286
65.03833	348.016937
69.033066	65.08429
82.065086	178.566589
86.060844	64.208862
90.993431	41.79557
91.040726	126.075203
91.045128	53.251484
91.05407	38065.300781
91.061752	104.165825
91.065727	382.761261
91.117073	19.326784
91.884399	19.300396
92.062454	157.976974
92.233124	12.695998
92.954529	16.748812
99.070213	75.893143
99.09137	354.032593
100.075401	981.360901
100.083832	29.222225
105.068352	42.995155
115.086296	149.636917
127.086281	386.66452
129.103012	98.401627
130.064667	193.422028
131.072601	3879.069824
131.086868	34.505505
132.068909	73.271942
133.065552	139.863159
133.085495	32.254395
143.073029	491.343719
143.083298	70.342155
148.075424	130.327057
148.111664	4869.900391
150.091415	3091.769287
150.100571	97.617218
160.098434	63.127354
170.094879	65.259666
178.083374	122.998077
186.080429	77.863953
188.130829	3262.946045
190.122726	2194.391846
214.107361	23.475239
217.130814	63.240273
221.118759	65.05471
233.121719	188.067719
235.144699	5277.586914
235.165741	32.287056
235.239517	14.996622
263.138428	865.437012
265.097443	169.871338
267.101532	51.312057
267.115997	11083.711914
267.131042	245.080368
268.135986	12.879893
268.639496	14.143671
269.111267	199.402985
277.169373	60.296082
278.178009	81.72419
285.14801	86.045822
336.1362	188.768265
353.130005	67.24408
357.16391	447.411774
364.133301	89.010063
365.209045	297.565155
426.184723	182.667221
444.195618	2809.653076
445.221802	51.521931
446.208557	13.271007
450.264404	81.010712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219953
PEPMASS=524.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219953
SCANS=8470
35.592251	24.480265
56.0494	47.145115
68.048843	67.171516
70.064796	133.948639
72.044731	21.049335
81.033997	47.266163
82.029823	17.499224
83.013634	104.172165
85.075989	497.528687
94.064728	33.878418
96.043648	37.020981
100.040138	107.801689
102.090462	47.500759
111.057526	97.907394
123.091652	482.390167
128.049255	6186.428711
128.056412	18.125488
128.067078	48.204399
130.064987	89.793961
136.074921	28.397976
137.059982	44.525864
146.059601	1423.265259
146.072128	59.581047
150.105453	54.374706
151.086258	1338.469482
155.061752	34.746304
156.044098	1312.498657
158.059158	127.657349
164.068558	25.542789
173.069916	141.63945
173.082962	43.515423
174.051987	340.313751
177.066498	28.406422
178.098755	67.966087
179.081772	396.83609
185.071198	100.326462
195.074203	71.077919
196.110046	148.848251
197.070587	679.592957
197.084335	137.433014
207.077484	38.558418
210.112122	56.563957
211.08902	15.932204
223.104767	135.521011
225.102783	305.702362
239.081833	1294.384155
240.113113	724.426758
258.146973	51.08931
260.1026	51.616486
265.057922	179.297745
267.075378	653.024902
278.113525	265.361298
280.170471	49.733547
282.087524	986.313171
283.08197	84.739189
284.102112	38.533459
305.141541	50.945347
306.112	94.358467
306.141327	128.422089
306.152893	48.55431
323.15036	4201.495117
323.157654	26.36541
324.1409	20.434631
325.153503	61.768044
334.118713	80.568611
350.115509	82.183556
351.144684	182.340408
352.141235	98.431648
361.123444	40.170074
361.139618	63.814625
367.137177	106.512726
369.192474	72.343727
379.134583	34.518463
379.140717	383.30188
395.173157	66.570198
396.150299	33.313271
413.18219	304.596741
460.161163	18.871973
462.214355	38.157581
478.172852	139.106659
506.202332	258.820404
524.213135	233.767273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219954
PEPMASS=546.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219954
SCANS=8471
502.199097	75.976784
502.209808	199.531281
546.19574	650.819336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219955
PEPMASS=367.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1
INCHI=InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
INCHIAUX=ILMHNKKMKWQVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219955
SCANS=8472
41.040676	62.689423
42.034039	1419.824951
42.037262	97.523544
44.050327	97.477249
44.979622	58.843128
55.054909	56.426556
56.04998	574.42865
56.060501	23.944923
58.065117	1731.950073
65.037598	50.140629
67.041519	142.525665
69.056969	37.416519
70.06498	349.263641
72.079964	246.244003
72.085884	56.192005
82.064865	1541.443115
82.073189	38.572063
83.029099	106.824638
83.060493	67.539192
84.08065	7187.163086
84.088791	132.775757
85.076691	72.342628
91.054329	145.973495
95.028961	36.318882
97.075134	109.542068
98.084106	117.793701
108.024101	259.67627
108.031906	52.813278
110.038406	213.222534
115.028633	71.403732
115.053856	622.624695
116.063171	105.593407
121.010582	197.194748
122.040115	128.598862
123.027275	165.854507
124.054932	73.996857
128.06192	324.227448
134.018478	312.559235
135.036224	254.008072
135.047745	373.629517
136.042801	498.488129
142.064667	64.616508
146.003571	78.512207
147.026733	1009.341003
147.034332	192.084412
148.024109	51.429649
149.041595	268.925659
149.050797	1199.943726
149.059265	37.386032
150.046753	575.311584
150.060349	51.224503
151.066971	132.13884
152.062241	326.255005
159.025436	213.817093
159.028885	95.614342
160.023529	83.931374
161.042709	303.878998
161.048492	111.286827
172.021606	25.105953
173.030472	48.53577
174.038239	56.661827
174.047058	95.154381
175.043762	41.344723
176.062515	1446.156494
180.057266	63.271564
194.072388	51.10667
200.04187	67.56163
201.06839	75.585724
242.044357	42.156883
267.0383	59.759289
268.047577	39.504574
269.05542	423.377197
277.101166	99.305565
281.05011	37.144024
281.055939	31.410475
282.050079	64.899544
284.057861	40.692986
284.065247	983.056458
284.076416	68.608818
293.05542	197.17804
294.047272	101.407516
296.065063	388.151764
297.071533	47.648884
307.05719	69.518456
308.063934	257.381561
310.004303	39.036716
310.060944	105.110641
310.080933	12702.666016
310.104187	64.133484
311.169281	15.596702
311.722443	15.01649
312.074921	142.416595
312.789368	11.21355
324.096924	188.603439
334.081238	24.069183
334.08551	53.987736
336.097076	1238.307373
336.112976	26.736776
351.109161	35.86298
365.123627	597.131165
366.119812	61.027431
366.133759	17.46726
367.138947	11285.821289
367.155487	46.296146
368.181274	17.64246
369.13266	154.279678
369.144257	17.186914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219956
PEPMASS=316.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butoctamide semisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219956
SCANS=8473
39.023876	78.825401
41.039059	458.812653
43.054333	650.034973
43.061272	19.567646
44.013313	54.693386
45.033493	85.614227
55.017883	140.241074
55.054253	46.623661
57.069939	1832.761475
57.076214	56.082638
69.034248	252.007553
71.085556	904.542908
71.090172	105.861176
73.028618	392.38681
86.059914	233.525085
101.022888	526.812561
113.132545	92.443459
130.159027	153.923477
198.186157	573.026184
198.191895	68.636726
216.19426	122.393265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219957
PEPMASS=338.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butoctamide semisuccinate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219957
SCANS=8474
198.186569	53.644199
220.170929	75.988052
338.195984	93.904861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219959
PEPMASS=442.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Supinoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1
INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219959
SCANS=8476
57.071632	125.0
59.060646	101.0
69.033066	112.0
69.07222	100.0
70.52211	11.0
77.039192	90.0
81.067581	101.0
95.688622	11.0
102.091331	144.0
108.024513	113.0
109.06356	66.0
109.099236	242.0
122.038719	197.0
122.069252	94.0
122.077927	172.0
129.105377	99.0
134.05957	93.0
134.075943	136.0
137.08606	104.0
137.097092	98.0
147.035004	1142.0
147.064484	97.0
149.048141	184.0
149.053894	93.0
150.093063	131.0
165.044403	478.221161
166.170395	53.0
167.088806	115.0
177.030106	61.0
177.048904	197.0
179.096405	98.0
180.102661	352.0
180.111084	83.0
180.144806	26.0
187.888901	11.0
188.984131	27.0
189.883377	26.0
192.058136	118.0
202.042419	103.0
220.052002	2501.918457
220.06543	201.0
221.024582	68.0
221.045609	90.0
221.155365	55.0
221.690552	44.0
222.296631	82.0
223.14476	2526.727539
224.155106	97.0
225.723907	25.0
249.123398	158.0
253.120483	85.0
296.610138	11.0
317.173981	82.0
334.106873	11.0
339.086029	50.0
424.265808	131.0
443.29599	60.0
607.13269	11.0
893.668213	11.0
1074.265015	12.0
1136.396118	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219960
PEPMASS=293.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIMETHINDENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=C(CCN(C)C)Cc2ccccc12)c1ccccn1
INCHI=InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
INCHIAUX=MVMQESMQSYOVGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219960
SCANS=8477
58.069103	1823.924194
77.04097	90.657982
78.036057	1517.75061
79.056458	159.183258
91.055374	110.32682
96.045258	207.459473
104.049355	84.929893
106.065933	6560.275879
107.067108	211.087906
115.052856	156.340134
117.060471	93.744202
117.070511	38.766258
128.062561	420.858185
130.063828	41.243877
130.072159	142.654297
132.079926	125.709923
141.07016	422.767242
143.085571	195.331177
155.086456	159.352936
170.097626	11.085373
186.131226	47.815918
204.079117	145.83017
218.095871	313.760254
222.128677	131.111664
232.110962	107.970238
233.11705	414.781738
248.143707	4325.136719
248.155029	79.114822
293.199493	109.666077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219961
PEPMASS=310.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPERLAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(F)c3)Cc3ccccc23)CC1
INCHI=InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3
INCHIAUX=OBWGMKKHCLHVIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219961
SCANS=8478
42.040146	970.807861
44.055084	72.449318
55.058144	64.701157
56.053776	368.537994
58.068836	1660.766235
58.075657	145.365707
67.045097	63.596821
69.059204	59.309155
70.06749	61.332378
72.082802	95.343948
82.067207	197.649399
84.082733	4011.899658
84.092316	60.166489
85.077682	421.745361
91.055183	45.033882
95.031151	50.280766
103.054535	179.453796
109.045334	446.485229
115.055038	50.351601
116.050163	468.922363
121.746964	38.16835
123.060005	143.231537
124.057434	22.142168
130.063828	27.926498
134.039688	86.986191
135.048187	675.19696
149.062561	60.199654
150.071671	151.336151
152.063095	55.431187
163.053131	32.462387
170.052872	227.124741
170.059555	31.631947
177.060318	18.741514
177.069473	34.469349
182.056427	33.089306
183.060364	1831.889893
183.067184	89.607986
183.076828	31.011292
184.053925	107.400139
184.067245	26.761173
190.064453	1995.262207
190.086914	27.688135
195.049515	53.188568
196.067947	148.868744
197.076111	323.079376
204.080139	214.50473
208.054428	462.299377
210.035248	32.406128
210.060806	65.855415
210.070892	8975.783203
210.085083	70.251419
210.08873	21.325947
211.153915	17.613211
211.35408	28.830484
222.068237	13.303502
223.078522	24.174271
224.087631	335.35495
227.096848	33.919392
235.080902	34.50156
236.086151	154.870468
239.097443	32.831463
251.09726	79.3433
252.105011	32.680744
252.793274	40.739243
252.889923	46.640469
253.113449	32096.554688
253.131851	185.113983
254.230103	16.100962
255.56694	18.185518
256.42926	11.502464
279.070343	21.092876
279.115387	44.886204
279.128693	4967.321289
279.145294	73.333572
280.125366	39.360462
281.120636	40.468796
308.154022	109.742638
309.157959	43.314373
310.170837	3186.065186
310.191345	83.330551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219962
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vinburnine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(C(=O)C2)c1ccccc41
INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3
INCHIAUX=WYJAPUKIYAZSEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219962
SCANS=8479
41.045101	159.007431
42.040264	454.921753
44.055573	1500.024292
44.060112	104.453552
53.04295	170.866318
55.021332	27.229486
55.046036	436.541412
55.058525	446.435944
56.05331	249.002823
57.072353	61.729191
65.042725	86.658943
67.056862	1393.161987
68.05275	435.890015
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278.153748	940.925659
295.180511	16867.542969
295.203247	78.524612
295.218842	20.3853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219963
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TALOPRAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCC1(c2ccccc2)OC(C)(C)c2ccccc21
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INCHIAUX=LJBBMCNHIUJBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219963
SCANS=8480
39.029598	25.856972
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202.070358	24.326571
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203.085602	750.331543
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218.109512	888.455261
219.116638	2107.163574
223.11084	134.145004
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233.122894	63.612644
235.136276	234.129074
235.14772	67.654266
245.133331	47.472015
247.147842	1279.812012
248.158569	15.795055
265.15744	65.035202
278.189911	501.93924
296.20282	79.225891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219964
PEPMASS=496.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/2615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)COc4c(C(C)C)cccc4OC)CC3)nc2c1
INCHI=InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
INCHIAUX=ZZMFJJDBKSYGRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219964
SCANS=8481
82.946404	70.0
137.06041	102.0
221.101883	77.0
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233.103668	2071.909912
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268.122162	87.0
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288.148987	41.0
291.161469	140.0
464.229919	51.0
496.253021	268.0
497.270569	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219965
PEPMASS=406.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL468349 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2c1ccc(Cl)c2
INCHI=InChI=1S/C22H25Cl2NO2/c1-15(21(26)27)25(2)13-3-11-22(17-4-6-18(23)7-5-17)12-10-16-14-19(24)8-9-20(16)22/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,27)
INCHIAUX=CDVLPBUKUVKVBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219965
SCANS=8482
44.056335	80.845551
56.05328	164.880569
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153.028412	523.690796
153.045212	262.836823
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155.060349	80.926048
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165.054077	160.144119
167.043518	446.582306
177.039841	88.684578
177.046295	490.011444
191.03331	14.325582
191.06218	4838.242676
191.081085	174.607834
191.087158	408.574249
192.069077	34.039593
225.047455	50.068264
226.053482	622.279114
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228.052811	41.563454
261.023193	2329.794922
262.020569	175.30481
263.019836	552.051758
267.093536	36.900112
303.063538	59.840134
303.071289	468.500946
305.069489	124.224304
360.12851	3009.385254
361.502747	14.406651
362.12561	1093.50769
406.133636	3150.580078
407.152496	30.376869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219966
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL420897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CCCC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H23N3O4/c1-26-18-15(21-8-2-3-11(20)9-21)7-6-13-16(18)22(12-4-5-12)10-14(17(13)23)19(24)25/h6-7,10-12H,2-5,8-9,20H2,1H3,(H,24,25)
INCHIAUX=ZASYVQUJFRKPOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219966
SCANS=8483
39.030865	64.995102
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143.062866	81.039772
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341.149139	6387.554688
342.143127	81.583115
358.163208	44.013237
358.1763	40.639336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219967
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL19328 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2c1Cl
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INCHIAUX=FGAPXYWEQVSGDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219967
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309.041992	275.303772
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323.05896	193.711121
328.083282	299.1091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219968
PEPMASS=363.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9685533 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C(C)(C)C)c3n2)CC1N
INCHI=InChI=1S/C18H23FN4O3/c1-9-6-22(8-13(9)20)16-12(19)5-10-14(24)11(17(25)26)7-23(15(10)21-16)18(2,3)4/h5,7,9,13H,6,8,20H2,1-4H3,(H,25,26)
INCHIAUX=NXKOWQUWRFWFDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219968
SCANS=8485
39.713829	79.729919
65.04126	232.320145
67.057167	1441.40625
69.060204	104.847
81.071953	105.527718
82.067024	156.032806
84.083054	227.306
150.042175	146.071838
162.043915	42.661198
189.00798	242.905548
189.080002	348.521484
201.069458	163.178726
206.036667	404.061646
216.090515	170.535278
218.036041	508.654114
229.067245	96.964081
230.036072	393.099518
247.063507	464.433258
272.083557	4534.664551
289.109436	28410.765625
289.128998	109.028847
291.122498	102.625282
307.119476	3855.583496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219969
PEPMASS=339.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M50367 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC(O)c1c2nc(CCc3ccccc3)[nH]c2ccc1
INCHI=InChI=1S/C20H22N2O3/c1-2-25-19(24)13-17(23)15-9-6-10-16-20(15)22-18(21-16)12-11-14-7-4-3-5-8-14/h3-10,17,23H,2,11-13H2,1H3,(H,21,22)
INCHIAUX=JGABLCCPSPJIEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219969
SCANS=8486
65.04155	985.773376
77.040375	216.646103
79.055603	184.550568
89.039047	66.932549
91.055397	34089.816406
91.066925	386.827637
91.332642	29.958193
91.491165	20.418036
103.053429	116.480202
105.071358	1769.230347
115.041306	168.534073
115.054901	1129.913086
116.049919	760.93103
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119.084915	163.570953
129.058105	332.775024
131.059891	215.008698
132.06694	422.628662
134.06073	33.208439
144.045181	114.724197
144.067368	299.972534
145.053909	55.01807
145.077927	85.074135
153.046463	80.321114
155.060898	847.614502
156.068359	1490.671631
157.069061	78.481995
158.083984	3930.489258
158.097488	87.144638
159.056503	223.193817
160.063034	3575.750732
160.070343	112.302292
169.075485	234.789551
171.053833	65.765556
171.091995	502.636719
183.056107	1109.352051
184.049606	59.718117
184.063049	15851.143555
184.078247	164.610443
185.107773	177.606735
185.120804	14.980331
185.160172	11.066292
186.113983	413.408966
197.070145	1012.105469
202.076004	49.188686
212.091904	28.562931
230.104416	255.677856
235.120193	129.156494
236.124756	46.167694
247.115646	32.048828
247.123856	134.399887
248.128036	204.558853
249.139145	3258.86377
249.148468	53.417416
250.377701	20.281559
251.117554	2303.619385
251.127548	97.518784
252.111832	25.91617
275.057159	33.519196
275.096069	25.847942
275.117859	34109.039062
275.138336	130.756882
276.104004	46.716812
276.13446	121.566444
276.142578	12.989816
276.27655	17.396057
276.320587	14.535726
277.081604	10.531206
277.169373	411.334198
277.226776	21.201534
279.149292	1092.399048
279.788422	20.217119
293.12854	1805.447998
293.136902	133.48642
303.153595	59.724785
321.159668	6376.379395
321.177887	149.677612
322.157013	146.090805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219970
PEPMASS=529.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibutamoren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)
INCHIAUX=UMUPQWIGCOZEOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219970
SCANS=8487
42.040478	55.946907
43.048397	42.661655
56.053886	113.244629
58.068943	13026.745117
58.0765	54.094196
58.743999	10.62746
60.047955	79.047691
65.041573	180.426025
69.035782	43.945679
82.0662	212.58931
84.08255	131.909225
86.061745	96.969566
87.093742	52.752274
90.926636	75.3312
91.055389	37417.347656
91.066765	350.682281
91.332642	35.449471
92.551514	14.827602
99.092796	467.351562
100.076897	1145.422852
108.082169	38.88139
115.088951	39.825577
120.081291	170.95755
127.086884	632.066345
129.101334	182.816986
130.065735	301.339783
131.073135	3509.602051
133.064606	318.140961
143.072998	451.16922
143.082428	228.467621
148.111938	5162.172852
148.126541	66.85025
150.091309	3781.050537
150.104187	89.765121
157.090118	58.275948
159.091736	49.445896
160.09816	212.088837
162.129898	72.857964
170.095413	69.110779
176.105331	44.813862
178.084778	156.191177
188.130844	3141.619385
189.1409	42.001354
190.122879	2407.531006
207.090576	75.109428
214.110657	165.26033
217.131516	28.380409
218.117188	111.896965
220.112106	42.810371
221.119324	42.983166
233.12001	142.102448
235.14415	5582.321777
235.16127	52.599945
263.139618	922.629578
267.115723	13139.99707
267.133606	123.538696
267.148712	63.343201
268.799896	14.653335
269.111298	342.053802
278.16983	25.540585
278.179749	79.747459
293.09317	74.720604
336.13681	152.539963
336.142273	92.506378
348.180511	61.488804
354.146393	60.212284
357.163116	330.645996
364.132751	109.768913
365.208954	282.516235
426.185883	164.819702
444.196014	3272.738037
444.216888	115.360641
444.224121	24.14842
446.190002	32.425419
446.210693	81.888206
450.254883	50.188118
450.267761	87.20591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219972
PEPMASS=546.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219972
SCANS=8489
195.051025	12.935499
306.085114	14.466584
374.130707	26.631231
418.146851	45.138878
419.133057	36.288921
456.167328	16.102354
458.183594	38.977245
500.154297	36.547588
502.185944	17.771639
502.190643	96.761711
502.206085	1358.014404
503.232635	27.873159
546.195923	1080.311401
547.192261	15.473912
547.207397	40.680073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219973
PEPMASS=524.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralnacasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12
INCHI=InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)
INCHIAUX=CXAGHAZMQSCAKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219973
SCANS=8490
44.055225	90.296265
53.043243	81.083511
68.052979	237.837921
70.03138	56.481796
70.067253	348.356018
81.046501	38.042561
82.067139	84.715401
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100.041069	84.993935
100.077202	115.007317
102.09201	46.794022
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111.055504	230.322769
121.075508	77.84211
122.06147	155.130951
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128.04953	14440.289062
128.060333	108.889381
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128.108917	98.03759
130.065262	149.219482
134.060318	131.810165
135.089661	59.329342
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138.092697	64.230057
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150.102448	216.991516
151.086288	2484.164795
153.102951	74.810242
156.044174	2370.568604
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174.055252	891.423462
174.079422	56.409801
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178.050568	67.786362
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223.072952	126.868248
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224.098984	89.150391
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239.080536	3065.55249
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240.113358	1391.760742
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255.076294	46.395996
260.104004	36.83437
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323.15036	9485.910156
323.165588	137.243011
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350.112305	281.945221
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352.141815	88.088745
353.167572	75.552689
361.130157	390.190857
367.135559	125.826813
379.141174	678.183533
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413.181671	901.559326
460.156311	103.367851
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478.17276	639.62854
478.209869	152.456863
506.18866	66.639694
506.203766	340.731689
524.212952	521.009399
525.212158	70.256248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219974
PEPMASS=367.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-fluoro-12-(4-methylpiperazin-1-yl)-6H-[1]benzothieno[2,3-b][1,5]benzodiazepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(cc(F)cc3)Nc3c2c2ccccc2s3)CC1
INCHI=InChI=1S/C20H19FN4S/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19/h2-7,12,23H,8-11H2,1H3
INCHIAUX=ILMHNKKMKWQVCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219974
SCANS=8491
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294.056366	60.340691
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298.081207	129.295547
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310.004333	24.99299
310.050842	55.856407
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310.080658	14812.849609
310.102875	67.366707
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312.09906	84.27536
320.065369	19.293547
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336.094757	1088.34375
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338.096741	160.757553
365.12384	840.205322
367.093964	37.06353
367.139374	11635.055664
367.162659	65.09977
367.17572	22.150517
367.182861	39.862499
367.209259	27.377956
367.432953	39.704735
368.771729	23.61655
369.137329	471.980103
369.187469	32.849476
370.73175	20.142727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219975
PEPMASS=338.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butoctamide semisuccinate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219975
SCANS=8492
39.02911	20.114655
41.044792	22.415113
43.060925	28.98325
57.074562	57.583282
71.087585	74.030365
220.167557	160.604355
238.178268	140.522339
338.188202	150.911102
338.198303	196.94278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219976
PEPMASS=316.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butoctamide semisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
INCHI=InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CQONVBIGUJWUFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219976
SCANS=8493
38.021656	32.418156
39.029198	49.603661
39.029854	321.472626
41.045219	1210.443726
41.049309	47.586552
43.024261	132.625366
43.060516	2024.706421
43.065907	108.040642
44.018654	157.977997
45.003746	108.194893
45.039288	92.256279
55.022171	871.260559
55.027775	45.328793
55.057926	70.008865
57.07391	4229.423828
57.078663	67.006821
69.036255	733.491516
69.073166	89.703758
71.078735	39.117184
71.088295	3070.936279
73.030937	1136.639282
86.062057	317.597015
87.04734	151.337265
101.024101	1753.113037
113.132851	125.551399
130.160324	310.292053
156.174149	33.405018
198.185272	1499.969482
199.195724	43.666553
216.196136	481.204407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219978
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219978
SCANS=8495
77.04023	480.167969
79.05558	63.68998
80.051239	568.652832
91.055244	162.485168
105.046265	144.955841
115.05452	459.983154
116.049408	97.94902
129.043091	89.358467
129.072479	135.323624
139.054077	80.740097
140.05014	800.558533
141.071991	60.20145
151.054077	92.142792
152.062073	385.832367
153.048981	78.055183
153.070541	2490.085449
155.060043	113.383316
163.048248	68.045471
163.054489	682.615234
165.067886	179.201782
166.064087	302.282867
171.066284	58.240112
178.039597	10.283126
178.064819	219.320267
178.07756	2460.063232
180.080841	6966.395996
181.093567	52.988285
185.047455	748.095947
190.064728	5344.294922
190.07962	20.963505
191.084305	29.588343
192.0681	1700.358276
203.055313	316.775421
205.071198	339.034668
205.076965	720.263306
206.083801	3246.722168
206.09758	35.434322
207.09169	16243.362305
207.108612	60.101536
235.08876	246.598312
235.097946	3816.023438
235.115173	35.582726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219979
PEPMASS=442.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Supinoxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1
INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219979
SCANS=8496
43.024948	78.896523
44.055946	418.539856
44.058414	123.403923
55.057106	65.411346
56.054222	325.988281
58.069775	97.248878
70.03186	476.430542
70.067841	578.614502
72.047981	92.132759
79.056175	120.858398
83.06311	167.855545
91.056068	30.186281
93.070526	37.7621
103.055367	119.348434
105.058769	231.019196
105.0709	120.386375
107.050583	194.881012
107.072922	81.278915
108.02607	350.376129
108.082466	71.965599
118.067322	37.396019
121.064957	123.110596
122.040588	1196.526001
122.061058	113.091377
122.068787	53.42403
124.076675	63.291351
125.059174	207.998718
132.046799	198.692108
134.097885	60.009769
135.081787	27.038328
137.052292	196.546188
137.084259	443.360687
138.056152	81.014008
138.06813	317.231964
139.076324	222.311478
147.035324	10342.12793
147.052048	145.816788
147.067215	211.667557
148.032532	213.990494
148.075516	762.497253
149.050583	3650.27002
149.070953	58.710083
149.087616	62.434929
150.068756	47.54734
150.090668	592.335938
151.075851	252.541977
153.091705	56.08939
154.085648	196.645721
159.065369	71.366997
162.022781	84.623573
162.055634	87.604546
162.084167	71.856918
162.093903	45.825325
163.063644	159.814682
163.096024	78.230507
164.063141	176.780609
164.07103	680.467346
164.104568	64.394806
165.046539	2710.466553
165.060059	22.845825
165.078827	1625.30835
165.088348	184.125397
175.099136	134.768539
176.072311	403.56604
177.033386	430.775635
177.046341	2196.043213
178.086319	1802.615601
180.102036	7179.221191
180.112686	215.178253
181.10141	96.915382
181.112778	160.980377
188.02356	404.667542
190.086761	284.534576
191.078552	53.059166
191.086761	51.555397
192.058853	355.588593
193.041245	435.740692
193.106857	141.868607
194.104019	59.786068
195.056152	367.336182
205.029343	277.614349
205.098724	26.472216
206.118271	961.659241
211.05278	63.110168
220.03627	94.076324
220.051834	43535.167969
220.069138	154.370102
220.080978	41.28709
220.483429	22.861206
220.871567	20.178743
221.079849	51.849087
221.128784	387.093323
221.492371	24.784021
221.669739	27.283485
222.6978	14.970881
222.984848	45.839058
223.119614	111.937126
223.143951	37477.082031
223.161255	277.715515
224.021347	36.393738
224.515594	21.851068
224.752335	12.085882
247.105118	43.851707
249.123566	2629.816162
249.138733	52.654709
250.119995	69.681305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219980
PEPMASS=464.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Supinoxin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)cc(N2CCN(C(=O)Nc3c(OC)nc4ccc(F)cc4n3)CC2)c1
INCHI=InChI=1S/C22H24FN5O4/c1-30-16-11-15(12-17(13-16)31-2)27-6-8-28(9-7-27)22(29)26-20-21(32-3)25-18-5-4-14(23)10-19(18)24-20/h4-5,10-13H,6-9H2,1-3H3,(H,24,26,29)
INCHIAUX=KAKPGJJRYRYSTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219980
SCANS=8497
147.034042	48.0
152.085373	11.0
165.046646	84.0
178.08699	128.0
180.102661	23.0
188.028885	103.0
205.027084	106.0
207.121628	79.0
230.329926	12.0
235.133881	81.0
242.030685	108.0
245.124115	74.0
248.036774	50.0
407.646729	28.0
464.169006	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219981
PEPMASS=563.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L162389 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)NS(=O)(=O)c1c(-c2ccc(Cn3c(CC)nc4c3nc(C)cc4C)cc2)cc(CCC)cc1
INCHI=InChI=1S/C31H38N4O4S/c1-6-9-17-39-31(36)34-40(37,38)27-16-13-23(10-7-2)19-26(27)25-14-11-24(12-15-25)20-35-28(8-3)33-29-21(4)18-22(5)32-30(29)35/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,34,36)
INCHIAUX=MLGCITBDCGSKQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219981
SCANS=8498
43.059731	81.868065
55.059311	281.619781
57.073448	115.262871
105.069763	80.319435
115.056694	65.369881
116.071747	121.543839
165.069595	83.999802
166.077881	150.881332
167.085281	1161.17041
176.118469	545.325684
178.072556	86.218163
179.084656	212.522446
181.101318	723.315125
182.075851	60.813206
193.101028	124.683067
195.081726	518.636841
195.105698	157.25293
207.116272	174.363663
209.133865	332.393951
224.122147	339.853821
227.052795	145.414215
227.091599	49.500553
231.045166	188.600021
245.095215	52.347507
255.082443	236.869095
259.07901	53.666512
273.093475	4418.65625
273.113281	79.524628
274.263824	15.795676
275.089355	222.455444
288.105225	1357.015503
289.102722	236.615601
302.117889	65.013672
314.083221	1123.008423
389.158722	97.622231
463.216644	201.81572
465.204315	120.14492
489.195282	3498.616699
489.224579	83.862495
491.191132	163.654709
563.26709	1456.544189
565.254456	71.832718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219982
PEPMASS=674.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nifalatide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C30H39N7O9S/c1-47(46)14-12-23(35-28(41)22(31)15-18-6-10-21(38)11-7-18)29(42)33-17-26(39)34-24(16-19-4-8-20(9-5-19)37(44)45)30(43)36-13-2-3-25(36)27(32)40/h4-11,22-25,38H,2-3,12-17,31H2,1H3,(H2,32,40)(H,33,42)(H,34,39)(H,35,41)
INCHIAUX=GZNCHAAJGRIQGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219982
SCANS=8499
55.019093	887.817627
56.050564	821.60022
56.055984	132.389343
70.065636	4550.600098
70.07328	95.282959
73.028465	572.526855
74.0606	512.740051
77.038895	47.252014
84.044792	404.449982
85.040085	230.769943
91.054169	778.641357
96.044487	194.593384
101.069	63.902565
102.039337	149.121933
107.049171	356.286438
108.043953	764.798645
109.065392	82.681267
112.075378	86.768028
113.034569	77.493111
113.071175	666.486206
115.086601	5714.757324
115.09964	35.69902
118.067726	39.026176
119.047729	464.175629
130.032471	46.280796
136.039444	1666.212524
136.046127	77.002907
136.053253	45.183102
136.075348	14597.459961
136.085846	82.614449
136.599335	19.861876
137.071259	91.565041
137.338348	20.297432
141.065765	1481.317261
142.031937	103.398102
146.058914	19.04121
147.042496	474.215118
148.076065	119.391579
159.041061	40.084602
159.080475	89.991241
160.039795	32.325775
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169.062973	158.954346
174.092224	233.860123
176.04007	75.502586
177.069489	581.901428
202.085983	165.12323
203.119019	122.628021
204.089386	39.975872
205.064453	1790.112427
205.073746	82.201561
219.112671	1847.361938
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230.068558	59.43148
230.08107	7690.743164
230.106476	18.209074
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283.109161	101.806793
287.102753	72.662598
294.07962	1028.250488
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304.128632	882.297974
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305.0914	132.658615
311.106415	4918.186523
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311.12796	46.819656
313.095673	52.618694
317.176117	38.75518
333.121979	385.66626
339.107056	48.32877
340.133148	53.503376
350.115936	389.547424
351.102417	118.580978
355.100769	37.686619
361.112793	154.420654
361.187775	60.550995
368.107391	22.653887
368.126343	4117.296387
368.153503	48.73584
368.183075	86.908546
370.499756	20.297432
397.117157	3076.477783
398.125092	59.2906
407.106354	106.35183
407.135254	26.01539
409.161957	37.679409
413.148499	102.12056
425.112701	234.179138
426.109558	26.11198
430.175232	35.359634
433.154541	249.729752
447.19458	95.485001
447.213013	27.204542
452.145386	41.298164
458.134247	106.99971
461.14389	324.612213
468.189423	1625.427734
469.19693	17.148523
475.194489	51.375023
478.16983	47.00642
479.154449	68.298958
480.161438	146.88736
496.181793	1773.814209
511.197632	193.96756
515.160522	48.378239
515.166809	86.452194
521.17511	34.154156
532.188354	1228.205322
532.218323	61.79987
533.172485	39.519661
534.177856	62.418854
535.179138	65.309151
542.172668	107.463188
543.154907	177.479691
560.181213	4850.667969
560.211121	84.452293
560.242249	23.575514
563.171753	23.675163
565.236023	41.134537
593.239929	149.09494
610.262207	271.679352
610.269104	206.015396
629.244141	45.900291
657.246582	42.493465
674.261169	17.302002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219983
PEPMASS=367.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z 300 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H30N2O3S/c22-11-13-25-16-19(23)20-8-5-12-24-18-7-4-6-17(14-18)15-21-9-2-1-3-10-21/h4,6-7,14,22H,1-3,5,8-13,15-16H2,(H,20,23)
INCHIAUX=ZRVDLLKTYZXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219983
SCANS=8500
39.025928	410.703125
41.040695	798.385071
42.037033	430.286499
43.043941	406.240631
44.051746	1315.9375
44.981674	780.045959
45.035503	313.777252
46.997307	289.559296
55.019173	491.027954
55.055965	354.002045
56.014233	726.292358
56.050728	20770.369141
58.030609	357.062408
58.06628	15900.072266
59.050251	2537.59375
61.011845	10748.417969
62.006966	274.312592
63.006721	257.335632
65.039536	232.40686
67.054436	444.706421
68.050522	263.683319
70.065208	494.063049
71.036827	617.25592
72.044868	744.908081
73.01123	1831.849243
74.006386	3061.510986
74.989632	304.418549
75.027031	391.756683
76.021881	289.913788
77.038986	2138.728271
79.054321	2348.361084
84.044563	1232.604614
84.080902	20833.087891
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349.196014	378.31073
367.205414	78922.03125
367.227997	2344.368896
369.200317	413.938812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219984
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016219984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219984
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262.16629	2389.152588
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219985
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FLSMVCMSUNISFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219985
SCANS=8502
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144.959869	41.219231
237.03334	45.127445
333.979034	150.643738
333.986267	34.31678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219986
PEPMASS=308.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANITRAZAFEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1
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INCHIAUX=HDNJXZZJFPCFHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219986
SCANS=8503
42.036533	1576.526489
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219987
PEPMASS=335.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JGSARLDLIJGVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219987
SCANS=8504
81.045372	57.009636
91.053955	224.631454
99.044914	79.301155
176.070221	69.605034
335.103973	175.68663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219988
PEPMASS=394.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRT062607 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TXGKRVFSSHPBAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219988
SCANS=8505
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378.678436	30.936554
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016219989
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Morpholino-2,2-diphenylbutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WQVAWGLILMMLQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219989
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100.075378	794.0
100.093361	114.0
102.090927	94.0
103.054863	353.0
105.017242	28.0
105.069717	228.0
107.050117	90.0
115.054535	114.0
117.069916	775.068481
118.086433	11.0
132.019348	11.0
135.360687	11.0
161.058304	468.0
161.071411	29.0
165.242126	11.0
166.079041	84.0
167.092606	100.0
184.957306	11.0
189.83345	11.0
203.666367	20.0
246.404282	11.0
250.901779	11.0
267.43573	11.0
303.179108	11.0
307.823914	11.0
316.436646	11.0
326.168732	49.0
326.18576	64.0
368.591614	11.0
389.195099	12.0
428.681305	11.0
431.260651	11.0
489.991211	11.0
504.193878	11.0
510.405731	11.0
571.698181	11.0
581.094788	11.0
611.203491	11.0
684.836792	11.0
719.562073	11.0
818.308105	11.0
823.852905	11.0
850.666382	11.0
855.437317	11.0
958.088257	11.0
966.351624	11.0
1039.94751	11.0
1100.142212	11.0
1275.69043	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219990
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2COc2ccccc12
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
INCHIAUX=ODQWQRRAPPTVAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219990
SCANS=8507
23.989191	16.110655
39.027988	32.35236
41.041241	45.057304
42.036163	300.071716
43.02071	80.168571
44.052246	72.758842
51.024433	134.214691
53.040337	107.074806
55.020191	157.122406
55.055733	59.222672
58.066254	2374.191406
58.070374	52.357574
65.039864	373.228058
70.065582	1601.006836
72.081192	208.389297
77.038956	6641.744629
77.047417	28.95924
79.02317	52.443943
79.054604	4168.989258
79.06427	59.175964
79.61203	17.269442
81.033516	25.411041
82.065643	172.676666
84.080795	3789.175781
84.089836	66.638283
85.088013	462.45697
89.038063	37.567265
90.045227	74.757942
91.046463	76.460556
91.054176	6022.550781
91.062752	102.751877
91.95018	16.232885
95.049393	234.410583
96.081116	36.957733
103.054619	444.972107
105.033386	108.294846
105.045227	234.889297
105.070244	627.378052
107.010139	23.444086
107.048798	15984.469727
107.057022	91.599014
107.061935	95.837234
107.163918	17.136559
107.581757	13.153399
107.715622	17.308161
107.732338	12.726917
108.075996	45.204147
108.33831	14.727769
114.092926	55.1553
115.054008	5441.079102
115.072739	35.123924
116.053017	50.069874
116.500198	11.153624
117.069557	3603.801758
117.077812	104.517387
119.049202	326.080231
121.063721	42.065815
127.054626	272.966553
128.062042	1206.902588
128.077286	28.786392
129.069107	2143.266113
129.088867	51.988426
131.048553	1377.457397
133.064102	31.53904
141.069763	3143.569336
141.076645	113.814941
142.071472	71.216568
143.049683	30.634304
143.07402	36.593781
145.065826	50.684879
150.089706	39.152649
152.057434	43.933582
152.061844	382.208252
155.082458	23.743959
157.06517	289.473114
158.094879	98.943123
165.069168	2032.712524
166.081299	249.821442
167.08519	841.402283
167.098694	30.914848
168.059326	44.605289
172.110291	32.884277
173.122086	65.247406
174.12178	43.659801
174.129669	41.654152
177.070129	194.221115
178.077301	1460.783203
179.078125	142.768768
181.101059	290.015076
186.127945	139.243622
188.137009	40.327259
189.070602	27.668404
190.077667	43.472557
191.084427	732.326416
191.09584	42.615906
192.09317	772.376465
193.063065	111.574127
194.072342	1502.876709
201.044724	48.625587
201.070694	76.992577
202.002151	16.410837
202.054443	12.203451
202.077515	1891.130371
203.088089	25.234665
205.063904	145.570206
205.100342	75.398293
207.010971	14.576643
207.080185	944.562317
207.116379	554.196411
209.096344	467.850555
215.086212	250.141327
217.101273	1353.018066
218.096344	53.491966
219.080795	272.567657
220.088593	2495.599609
221.087906	103.738586
233.096024	115.335938
234.107666	77.508652
235.112167	2427.760742
235.122986	67.478043
237.128555	61.895031
280.168854	2018.022583
281.193817	19.635023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219991
PEPMASS=357.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzyl-Penicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
INCHIAUX=JGSARLDLIJGVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219991
SCANS=8508
27.563627	11.0
30.240576	11.0
38.488323	11.0
40.589428	11.0
41.043915	101.0
74.04847	11.0
80.604294	11.0
83.047806	88.0
93.350594	11.0
97.424461	11.0
99.268555	11.0
107.085876	69.0
109.601776	11.0
154.468918	11.0
158.484604	11.0
199.30574	11.0
218.412567	11.0
227.587265	11.0
243.190079	11.0
259.674469	11.0
283.734772	11.0
293.295685	11.0
357.240204	70.0
428.512238	11.0
509.69632	11.0
549.933044	11.0
581.761353	11.0
584.355408	11.0
681.700195	11.0
686.185608	11.0
739.141602	11.0
815.919556	11.0
1001.827209	11.0
1096.995483	11.0
1108.638184	11.0
1179.569946	11.0
1244.531738	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219992
PEPMASS=551.99
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufeniode [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1
INCHI=InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3
INCHIAUX=RFIXURDMUINBMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219992
SCANS=8509
42.036537	108.075325
43.020264	103.512344
56.051022	359.918335
57.035568	50.504444
65.039627	232.1689
91.054199	23818.642578
91.060226	32.591774
91.065277	213.001785
92.125977	28.935246
103.053894	74.406906
105.070068	249.979736
106.042854	55.105961
107.048805	993.121765
107.055855	124.145279
120.059669	15.620626
120.080681	79.874901
131.049026	1347.720825
131.056046	185.944427
131.072433	46.537327
132.015198	16.656231
133.064468	53.770901
133.075333	13.120725
133.100723	265.151337
147.068954	412.075317
148.108047	54.271908
148.116119	60.055538
150.126175	472.476379
232.941681	17.448601
232.945877	1077.278076
233.9431	89.566002
246.959717	152.811005
257.952179	345.140015
259.966675	73.37661
274.972595	19.545795
274.980011	238.118591
275.962738	343.434723
275.970978	16.088404
358.83963	65.989357
386.867828	55.106037
386.873444	587.932861
386.8909	23.241854
401.854462	18.810802
401.884338	9061.06543
401.908966	59.199337
401.92453	23.388777
429.916077	1367.885864
430.925446	44.457623
491.932007	191.27803
533.930786	22.12505
533.978455	5198.90918
534.057861	25.28573
535.01062	18.742701
551.989502	1678.74231
552.01178	65.117744
552.997864	22.664291
554.002258	35.150764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219993
PEPMASS=341.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RS 0481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H20N2O2S/c1-14(15-8-4-2-5-9-15)20-18(22)17-12-24-13-21(17)19(23)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,22)
INCHIAUX=MEXWLVVJOPSWLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219993
SCANS=8510
58.99585	159.163452
77.038948	7009.254395
77.047226	57.552967
78.413963	16.965746
79.054695	778.793152
95.049194	200.751465
103.054253	570.135315
105.018097	67.654205
105.033295	22926.488281
105.044754	327.176239
105.053841	62.876186
105.069878	6695.376465
105.082253	57.654694
105.088112	26.319654
105.656837	19.203081
105.754997	18.103481
105.812851	16.666086
106.214882	13.187821
192.048569	862.873901
220.042328	245.467239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219994
PEPMASS=355.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-A44PP2N3H5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F
INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2
INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219994
SCANS=8511
55.055157	376.0
56.064793	130.0
67.055061	130.0
81.054726	118.0
95.082382	145.0
97.06514	102.0
156.592148	11.0
199.068558	61.0
206.130356	63.0
215.052963	61.0
215.061584	1755.0
216.058334	101.0
220.000793	40.0
255.05603	78.0
267.054077	343.892303
269.10791	604.0
273.365417	11.0
277.141083	92.0
283.049194	305.0
285.069702	31.0
338.21106	11.0
355.108246	173.0
436.442535	12.0
453.283325	11.0
817.894775	11.0
1085.414307	11.0
1096.10083	11.0
1111.275635	11.0
1241.009888	11.0
1270.130859	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219995
PEPMASS=517.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=148291-65-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1
INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)
INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219995
SCANS=8512
20.410717	11.0
43.020973	118.0
57.035568	107.0
69.071098	117.0
79.05513	127.0
79.956978	11.0
81.069328	228.0
91.053886	661.0
91.067307	30.0
91.130264	102.0
93.071594	97.0
101.058884	73.0
107.048492	214.0
109.064758	86.0
115.052849	127.0
121.04541	24.0
121.050591	71.0
121.064964	4789.922852
121.092072	89.0
121.239021	22.0
121.815575	36.0
122.073433	133.083588
132.057236	248.0
137.047012	11.0
137.131607	80.0
141.071518	92.0
147.080017	910.945923
148.785202	52.0
162.095596	82.0
174.103928	126.0
189.124329	73.0
225.129761	11.0
248.291443	11.0
269.0448	231.0
277.912933	11.0
283.055267	139.0
296.056488	79.0
311.056976	978.451782
315.19458	92.0
319.225464	51.0
329.062683	143.0
329.071228	79.0
330.05777	110.0
443.241089	60.0
445.257111	86.0
499.272156	22.0
500.603119	11.0
517.31488	254.6875
518.191833	48.0
621.199951	11.0
1089.682617	11.0
1278.407349	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219997
PEPMASS=674.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nifalatide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[S+]([O-])CCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C30H39N7O9S/c1-47(46)14-12-23(35-28(41)22(31)15-18-6-10-21(38)11-7-18)29(42)33-17-26(39)34-24(16-19-4-8-20(9-5-19)37(44)45)30(43)36-13-2-3-25(36)27(32)40/h4-11,22-25,38H,2-3,12-17,31H2,1H3,(H2,32,40)(H,33,42)(H,34,39)(H,35,41)
INCHIAUX=GZNCHAAJGRIQGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219997
SCANS=8514
55.0182	129.637405
56.050041	186.056534
70.065292	706.402466
73.02948	16.081684
74.06086	36.02158
84.043922	38.868393
91.055298	106.929527
107.048256	25.996758
108.043869	167.975555
113.07019	87.22261
115.086769	1022.689148
116.071899	56.37376
116.531311	18.144831
119.049858	66.163528
135.055069	38.113693
136.03923	245.547119
136.075577	2383.240967
136.081833	22.562817
136.093887	14.685086
136.74884	10.86486
137.071426	29.428503
141.066269	231.142441
147.042603	84.822006
164.066818	22.434395
165.064758	93.893013
177.065567	27.11076
177.071701	75.586105
205.064087	288.427704
219.112762	200.110016
230.071487	44.771801
230.081421	1465.771729
230.09375	18.626219
247.108627	201.001587
276.128296	33.217243
278.143372	17.013205
294.079376	161.826797
304.127716	98.563759
304.13736	35.393742
311.097076	77.104553
311.106628	669.212524
333.121307	49.51651
350.116669	38.280071
351.099396	30.300465
361.111725	17.25901
364.160431	12.221043
368.128967	670.780823
369.116211	17.505533
369.136627	13.262217
397.109558	44.632824
397.116913	435.128143
397.123718	31.179195
408.159241	42.345158
461.146271	57.659729
468.169708	43.145004
468.185455	57.653328
468.190063	88.06562
479.151123	29.816395
496.184845	524.862122
511.199768	28.085968
515.153748	59.030666
532.188171	510.876343
560.18219	752.832031
560.222046	19.405401
561.173889	18.970976
562.181641	40.627525
593.241943	33.82523
610.263611	99.628548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219998
PEPMASS=367.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z 300 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1
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INCHIAUX=ZRVDLLKTYZXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219998
SCANS=8515
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166.12291	883.272278
173.096176	1527.543091
174.050644	185.170517
174.058243	4485.82959
174.066818	155.0
176.073837	6916.344727
187.098633	881.0
190.122131	473.0
191.042953	136.0
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192.138107	2471.0
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203.054947	226.0
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219.082458	144.0
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236.074524	698.10376
236.112457	260.0
238.092651	200.0
249.192856	170.0
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254.085571	1656.822021
254.095032	154.0
264.105988	3710.153564
265.104187	351.120178
282.115295	4723.601074
349.19812	411.0
367.205048	28406.347656
367.22757	234.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016219999
PEPMASS=394.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRT062607 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1
INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)
INCHIAUX=TXGKRVFSSHPBAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016219999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016219999
SCANS=8516
53.038445	52.601879
55.054981	50.345722
56.049965	398.319519
79.054375	546.203918
81.070076	1816.329224
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156.052002	55.521217
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199.062195	144.727081
212.06604	59.281086
225.073929	46.87093
226.072495	232.426285
238.073303	143.62442
251.084595	13.319999
253.082703	51.580921
277.09787	43.167202
280.094025	2116.776367
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281.102814	35.96759
292.093781	60.645069
292.099304	102.181313
292.109711	146.171783
297.120087	604.624329
297.127045	15.351017
306.132416	198.702988
332.125275	138.443741
333.148712	176.430389
343.145905	42.657181
360.15686	8520.932617
362.154449	65.034424
377.182587	2221.231934
394.209442	293.068237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220000
PEPMASS=326.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Morpholino-2,2-diphenylbutanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H23NO3/c22-19(23)20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)11-12-21-13-15-24-16-14-21/h1-10H,11-16H2,(H,22,23)
INCHIAUX=WQVAWGLILMMLQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220000
SCANS=8517
22.028723	32.010273
42.035	70.179901
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56.050026	1171.666748
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70.065315	1891.018066
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183.080185	147.782867
195.08049	244.779099
211.076416	140.6651
239.106506	1598.697021
282.184235	280.693512
308.163513	189.1241
326.175751	1733.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220001
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxepin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2COc2ccccc12
INCHI=InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
INCHIAUX=ODQWQRRAPPTVAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220001
SCANS=8518
42.034569	457.802063
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215.085098	178.716599
217.101425	741.271423
219.080841	241.252502
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220.087921	1805.663818
220.122131	24.021214
233.095322	53.05658
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235.122742	101.860748
279.094604	55.536255
280.160431	215.526215
280.169556	1605.210327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220002
PEPMASS=262.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11370037 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc(N)c2ncn(C3CCCCC3)c2n1
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INCHIAUX=LYGFGRINLCTEAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220002
SCANS=8519
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107.03524	1908.940063
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234.135315	6049.541504
234.156799	28.660624
262.166321	1457.280396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220003
PEPMASS=333.982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=566203-88-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccnc1NS(=O)(=O)c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16)
INCHIAUX=FLSMVCMSUNISFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220003
SCANS=8520
43.042263	99.016365
68.035805	155.080505
80.037285	400.278229
82.038483	51.809238
84.958916	20.360685
94.040527	62.891396
95.048149	1106.522949
95.466179	22.312283
96.055733	2248.245605
107.048233	143.843033
124.050461	864.02771
125.06295	102.176689
144.962646	69.23185
172.966187	69.112267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220004
PEPMASS=308.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANITRAZAFEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1
INCHI=InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3
INCHIAUX=HDNJXZZJFPCFHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220004
SCANS=8521
42.034489	1131.190552
42.039104	36.50478
51.024864	50.348431
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77.038773	2080.630371
77.044685	88.566216
78.58139	18.7019
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91.041534	2111.922852
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125.06044	98.929283
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134.059982	16347.68457
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195.08136	243.908905
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221.071289	21.423998
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236.094711	43.919392
238.098328	1380.104248
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309.208588	18.747416
309.22467	35.930775
310.147064	26.501011
END IONS

BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016220005
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551.976746	41.678165
551.989136	552.491455
551.993958	164.100677
552.026428	35.419968
553.00177	16.363123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220006
PEPMASS=341.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1
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INCHIAUX=MEXWLVVJOPSWLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220006
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105.033485	9400.639648
105.045837	270.530121
105.070045	2422.80835
105.076546	73.699684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220008
PEPMASS=539.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220008
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636.632446	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220009
PEPMASS=517.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220009
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43.01754	245.0
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517.332458	43.0
517.882751	78.0
518.318909	95.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220010
PEPMASS=367.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Z 300 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C19H30N2O3S/c22-11-13-25-16-19(23)20-8-5-12-24-18-7-4-6-17(14-18)15-21-9-2-1-3-10-21/h4,6-7,14,22H,1-3,5,8-13,15-16H2,(H,20,23)
INCHIAUX=ZRVDLLKTYZXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220010
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220011
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220013
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C11H9Cl2N3O3S/c1-19-11-10(14-5-6-15-11)16-20(17,18)8-4-2-3-7(12)9(8)13/h2-6H,1H3,(H,14,16)
INCHIAUX=FLSMVCMSUNISFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220013
SCANS=8530
42.03476	17.985777
44.037754	78.086021
55.029873	44.207558
67.030029	73.36116
68.037247	226.484238
79.02948	143.570236
80.03669	539.782898
82.039299	202.532898
95.047699	1908.002075
96.055634	5335.41748
96.062912	45.593388
97.038605	34.154495
97.064034	314.797699
97.076843	62.39724
98.036659	74.19989
98.047363	336.727234
107.04702	41.660282
108.03109	175.567902
110.034554	97.932625
124.050018	1650.860107
125.04599	38.63905
125.058502	3530.155029
125.069092	61.691223
126.054352	70.886375
144.958115	100.59684
172.964874	54.129162
208.925903	93.356644
276.909027	41.30946
333.980377	234.374344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220014
PEPMASS=308.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANITRAZAFEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)nc(C)nn2)cc1
INCHI=InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3
INCHIAUX=HDNJXZZJFPCFHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220014
SCANS=8531
41.999527	19.794065
42.03447	1582.357178
42.04372	16.885323
50.014828	52.573395
51.021332	48.584225
52.018162	28.399225
63.022636	23.346735
64.032303	74.435699
65.039078	122.844994
77.038742	3002.382568
77.043549	14.926127
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78.046722	44.853477
79.054153	875.905212
82.698662	26.62878
90.966904	17.992939
91.041771	3220.337402
91.049309	36.814819
91.054047	214.143127
91.064423	17.514118
92.025719	878.356812
95.048622	144.922028
102.034073	87.258911
104.049484	101.517937
105.045059	70.134819
106.049004	32.293121
106.065033	370.930328
107.048721	1063.151367
116.04998	22.545809
119.030136	34.265835
119.036537	5006.452637
119.046066	41.602856
119.050697	99.676941
121.06501	398.103668
125.059921	96.13768
129.056992	23.650213
130.042679	37.129517
131.04982	50.699051
133.052444	49.331131
134.04303	24.781826
134.059967	26228.554688
134.07309	207.243103
134.085663	16.582563
134.599808	17.574568
134.689301	12.608288
134.721237	14.764563
134.755859	10.028375
135.027924	11.027143
135.050461	14.500515
135.055405	100.666977
135.058334	59.045269
135.13562	11.809875
136.041321	14.957684
136.057037	39.469181
137.0439	57.038834
140.0504	32.398087
148.077179	21.46195
151.053543	34.607616
152.06282	180.72757
152.072128	39.785564
153.069733	287.298462
157.052444	63.418266
159.055649	125.352264
163.055023	29.329685
164.063354	64.679306
165.068954	176.646912
167.085281	28.695274
172.078232	46.239845
179.086624	41.697083
180.056976	42.144466
181.065186	280.70929
181.077835	118.721703
195.080048	390.10257
196.089005	13.495808
208.088577	76.914795
209.06131	177.68959
209.073517	47.464516
209.086777	37.00116
221.071487	60.723232
221.094589	25.168121
222.101532	30.670053
223.075684	756.672302
223.085388	121.462166
224.092239	66.469292
234.099411	58.961552
234.103195	209.815369
235.100113	26.683912
236.093674	90.341888
238.099106	1781.9646
238.114258	17.092537
239.109634	17.916149
250.09111	50.299438
251.1017	19.44319
252.088837	41.183701
262.097992	160.951355
264.100372	28.685179
264.113495	306.957825
265.122101	64.089951
267.112854	52.822918
276.115875	19.616531
277.12088	56.86031
292.112549	23.779646
293.115936	1256.487427
293.122894	26.01165
294.114471	34.393951
308.107483	41.485691
308.125	75.851288
308.139404	9483.12793
308.158569	98.73513
309.137787	68.030174
309.152466	23.260288
309.169586	13.653632
310.148956	20.162048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220015
PEPMASS=394.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRT062607 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cc(-n2nccn2)ccc1
INCHI=InChI=1S/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)
INCHIAUX=TXGKRVFSSHPBAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220015
SCANS=8532
56.049717	977.876343
70.028755	76.382927
70.065559	144.193451
79.054176	603.214661
81.069908	2700.685303
82.064293	115.0
96.08049	114.918228
98.096611	2458.160645
161.084656	74.234146
171.066254	196.122467
199.062622	308.089355
226.074295	309.499115
252.088257	148.130035
265.082672	191.435181
280.093567	2730.876221
292.112854	147.765854
297.121094	1354.979736
307.134003	62.0
333.145172	328.156738
360.106171	109.011169
360.15625	12222.314453
377.183075	3585.687988
394.20813	1093.799561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220016
PEPMASS=551.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufeniode [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NC(C)C(O)c1cc(I)c(O)c(I)c1
INCHI=InChI=1S/C19H23I2NO2/c1-12(8-9-14-6-4-3-5-7-14)22-13(2)18(23)15-10-16(20)19(24)17(21)11-15/h3-7,10-13,18,22-24H,8-9H2,1-2H3
INCHIAUX=RFIXURDMUINBMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220016
SCANS=8533
39.023537	42.001362
42.034061	159.464615
43.020798	21.725178
44.049984	27.113131
56.049591	413.194061
57.033646	27.580759
65.039108	130.437576
77.037804	44.409855
91.034904	21.931522
91.043861	60.93832
91.054047	19230.222656
91.060822	84.355629
91.065773	171.628296
91.722908	14.439466
92.950027	14.860872
103.054146	41.743526
105.069183	63.917358
106.042854	23.381374
107.049286	769.605469
120.058258	36.499493
130.067612	55.750294
131.048798	1301.593262
131.053879	12.822587
131.068954	29.338406
132.077911	17.309633
133.061081	48.466213
133.101074	258.598175
146.058365	16.424683
147.068024	246.967026
148.075333	473.60202
148.110779	75.785904
149.058563	30.983612
150.127945	331.122986
232.946381	734.40033
232.960571	24.610765
246.959534	53.591198
246.966034	16.908958
257.95285	245.364899
257.978455	12.95872
259.97168	41.432785
272.957977	18.479155
273.973511	17.484545
274.971191	45.306854
274.980072	224.080353
275.96521	291.024963
358.844818	73.980156
384.85907	94.918594
386.868256	46.625546
386.873535	444.025757
401.884186	8261.588867
401.907166	19.059109
401.913391	46.323685
402.890747	26.586329
402.902649	31.864702
429.89566	10.620651
429.914948	1032.854248
429.938019	38.627583
491.933044	26.513721
491.940277	74.321373
492.928314	56.20676
533.396606	30.877541
533.958435	24.401981
533.974121	31.369722
533.978638	4459.310547
534.004944	28.404398
534.013123	16.70997
535.992554	17.822851
551.966248	45.83802
551.982727	33.351562
551.989136	1399.11853
552.019531	17.89171
552.047302	17.674013
553.010437	12.925342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220017
PEPMASS=341.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RS 0481 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C1CSCN1C(=O)c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H20N2O2S/c1-14(15-8-4-2-5-9-15)20-18(22)17-12-24-13-21(17)19(23)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,20,22)
INCHIAUX=MEXWLVVJOPSWLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220017
SCANS=8534
51.022179	105.838562
77.038628	3648.748047
78.045105	38.162086
79.054558	389.400818
88.021317	129.756729
95.048889	229.87738
103.052254	120.69635
105.033516	13155.807617
105.044098	323.322937
105.069695	3546.37207
105.583908	13.709454
105.905647	26.760862
105.963799	12.989881
192.048004	88.235626
220.041885	172.885773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220018
PEPMASS=355.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-A44PP2N3H5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F
INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2
INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220018
SCANS=8535
55.054771	755.0
55.534561	27.0
55.604809	23.0
95.013519	91.0
215.061752	1356.661987
235.155518	115.0
255.055191	257.0
266.060913	88.0
267.042999	70.0
267.054779	457.0
269.110504	117.0
283.048462	201.0
337.117371	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220019
PEPMASS=539.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=148291-65-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1
INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)
INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220019
SCANS=8536
43.017872	107.0
55.018436	147.0
97.06366	105.0
97.068298	110.0
99.046562	83.0
112.048965	172.0
113.060379	124.0
123.046181	148.0
140.587158	51.0
165.086899	138.0
177.12619	63.0
179.10701	111.0
181.084045	71.0
194.127106	65.0
232.142593	80.0
294.176025	94.0
307.149261	84.0
348.182159	59.0
391.246094	85.0
477.274109	24.0
481.283264	135.0
539.358398	104.0
543.513611	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220020
PEPMASS=517.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=148291-65-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CCCCCOc2c(CCC(=O)O)c3c(cc2)c(=O)c2c(ccc(C(=O)O)c2)o3)cc1
INCHI=InChI=1S/C30H28O8/c1-36-21-10-7-19(8-11-21)6-4-2-3-5-17-37-25-15-12-23-28(33)24-18-20(30(34)35)9-14-26(24)38-29(23)22(25)13-16-27(31)32/h4,6-12,14-15,18H,2-3,5,13,16-17H2,1H3,(H,31,32)(H,34,35)
INCHIAUX=MTTBGOLFCYOWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220020
SCANS=8537
53.038235	94.483711
55.017872	50.067554
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65.038597	106.764603
77.038696	907.924927
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81.070137	3054.467041
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103.054466	158.743103
105.070442	280.525726
106.041634	98.05703
107.049171	851.160583
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115.054085	343.889038
117.069847	1058.720581
119.085815	533.667175
120.056999	124.321693
120.992371	43.788677
121.038002	74.530609
121.055183	99.66124
121.064705	60112.078125
121.077644	277.098846
121.127876	30.892561
121.57077	23.946865
121.57917	29.882891
121.632126	19.975693
121.711555	18.09339
121.804665	20.575609
121.835716	18.24457
121.922913	22.26535
122.161263	25.333485
122.335678	11.580264
125.095497	68.51461
129.069824	279.982056
131.048691	56.774181
131.086502	42.290794
132.057892	549.577942
135.079895	454.157806
141.069199	213.091721
145.063675	74.520821
146.07254	172.324951
147.080154	8106.217285
159.080582	121.603188
160.087692	132.636139
161.095169	393.841125
174.10498	96.986961
187.110046	177.625961
189.127151	2821.200439
225.052063	69.638878
239.068741	97.203239
269.044006	2518.189209
269.06546	65.380257
283.062714	273.239258
311.05542	4824.006348
311.072357	138.23941
311.088623	111.238754
312.04776	51.400925
313.054688	53.350887
329.064728	2059.399658
329.079041	118.318504
499.158966	129.569443
499.177948	448.76825
517.185913	559.137085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220021
PEPMASS=382.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terikalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1
INCHI=InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3
INCHIAUX=UIZPEXQHMIZQPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220021
SCANS=8538
41.042561	83.725311
42.037666	333.466339
42.044552	14.277184
43.022278	84.996742
44.053291	1021.756775
44.058918	13.774796
55.020542	229.897202
55.056873	1707.486328
56.051888	624.344299
58.067577	119.413124
67.05645	321.782806
68.050926	191.362534
69.071358	157.365692
70.066696	2956.537109
71.063721	29.723402
72.08213	160.99501
77.039902	583.079407
79.055229	1239.814819
82.066277	274.253174
82.954208	32.891712
84.081314	951.496887
84.08728	42.282871
91.05497	3555.234619
95.050919	29.321955
96.081566	652.636963
97.017838	11.796831
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368.204041	52.572609
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382.237122	33868.484375
382.26059	205.665649
383.516876	36.568909
384.361633	13.615296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220022
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220022
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307.010101	64.03196
373.984558	56.91856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220023
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220023
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339.191772	383.752411
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220024
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GYIWMFHGPQGUIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220024
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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INCHIAUX=AYCPARAPKDAOEN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220025
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=DENYZIUJOTUUNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220026
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220027
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220027
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305.091217	129.297852
306.072327	40.09684
307.080383	63.501503
309.086823	76.924484
323.102905	925.53009
323.118195	37.053532
339.098419	67.763947
367.146362	100.95578
559.610168	12.127052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220028
PEPMASS=330.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odapipam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2cc(Cl)c(O)cc2C(c2cccc3c2OCC3)C1
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INCHIAUX=SKMVRXPBCSTNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220028
SCANS=8545
42.038826	99.850677
43.045208	214.458679
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58.067154	313.124054
77.039864	1837.588745
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91.054993	2187.075195
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107.049377	808.10498
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120.057281	427.813995
125.014084	215.993103
127.054008	283.127869
128.061035	808.601501
132.056259	424.159302
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133.064911	30339.5
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141.009995	2375.518311
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147.045959	86.846863
147.080765	4299.530273
151.029434	142.985474
153.009995	193.145508
155.026108	937.295593
157.065323	247.479263
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161.017227	97.373657
171.079895	1818.039185
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174.092285	718.657043
179.025864	9337.613281
179.058701	32.818527
181.022583	514.344421
181.040985	287.383636
183.036499	78.879021
183.044342	208.661575
183.059235	270.098328
196.05249	3439.580078
198.048935	243.64415
207.079361	39.718983
210.067261	428.361481
234.102661	81.918076
236.080353	95.615623
236.115799	59.516075
237.092712	87.850677
249.090057	429.006134
251.108383	82.153137
252.114426	239.518585
263.107208	830.861755
264.115234	2807.936035
266.140289	137.0
266.148804	79.483925
266.156464	76.879021
270.044281	346.088837
284.059937	849.314087
287.083344	232.227432
294.151031	248.636337
299.083496	2151.284912
301.082428	112.40654
301.098206	644.029785
330.125916	8238.65332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220029
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxisylyte [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220029
SCANS=8546
25.540419	32.531971
41.042561	80.150848
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43.021744	804.107971
44.053539	9474.347656
44.059814	169.878693
45.060886	2194.958496
55.020298	54.146103
55.057663	111.471786
56.052048	2247.598145
57.03466	33.213783
57.059708	3218.911377
57.651798	79.762878
58.067223	414.764099
67.056046	288.243988
69.034889	212.838989
70.06665	8356.505859
70.073761	224.774734
71.062691	41.20472
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72.046082	69.987816
72.052124	38.039715
72.060394	52.061375
72.07431	69.335289
72.082474	47941.679688
72.09211	543.792847
72.329002	57.354179
72.334648	38.737244
72.718994	31.333408
73.078461	172.486176
73.214432	18.015749
77.03997	338.75708
79.054619	85.028862
81.070984	53.269299
90.263496	10.024089
91.055038	361.108429
93.071602	83.515671
95.0504	16.681957
95.086281	410.811646
103.053879	98.824783
105.072258	224.474899
107.050461	142.703735
107.060936	112.348183
107.084824	94.736298
108.055847	61.514473
109.06707	94.844528
109.101814	187.26297
115.055046	115.843033
119.086304	120.686058
121.064262	849.234314
123.043915	164.461823
123.080185	509.176727
125.060303	125.311546
133.065399	219.188644
137.059113	414.974487
137.096878	145.184097
145.06311	196.448746
146.075653	71.613228
147.082336	279.138123
149.058685	83.138031
149.096024	68.472855
150.065933	74.894325
151.076157	1397.307007
157.10173	80.67009
164.081512	59.452152
165.092224	605.030212
175.118027	107.419403
176.113983	105.541054
193.085297	372.684509
193.121948	1394.296875
201.047684	35.322262
207.101257	52.399559
235.133469	607.739197
238.142883	582.53418
280.189697	1103.353394
1028.628296	44.092804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220030
PEPMASS=557.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimegepant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1
INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)
INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220030
SCANS=8547
127.035515	581.97644
241.107529	248.104706
256.090027	76.995056
256.096222	130.442825
256.108185	37.228397
557.204773	231.574677
557.211243	50.146187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220031
PEPMASS=535.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimegepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1
INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)
INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220031
SCANS=8548
67.056091	214.020874
77.039642	176.674759
84.081482	360.637909
92.05024	473.298706
101.020622	301.571472
106.066147	63.433514
107.029114	245.811646
107.071823	51.968468
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115.03611	62.851555
115.055458	97.247063
117.056465	125.988899
118.064827	524.798767
126.940903	19.036331
126.988014	15.069927
127.022522	139.079285
127.03553	76273.195312
127.049438	1174.221191
127.362289	160.02713
127.36953	109.524261
127.585442	15.362871
127.766495	15.208896
127.862724	23.538675
127.901413	22.245228
128.131714	25.331991
128.217773	24.135883
132.067337	146.001846
132.081375	303.785736
133.07547	607.777954
136.050507	1633.924072
139.03537	190.138901
142.045792	1924.247803
142.065308	1160.577637
174.06543	956.459595
174.079269	22.963228
201.049408	68.627144
216.079239	83.775818
219.123779	959.939636
232.092865	96.667671
236.086014	398.230316
239.067978	192.100006
240.059616	75.653175
241.069748	241.349304
244.0914	57.328541
244.098328	67.805573
245.093674	86.795082
245.10347	3027.719971
255.0858	77.170143
256.093536	69748.328125
256.112732	812.983459
256.556641	33.181686
256.566101	65.3311
256.763062	35.767876
257.007263	11.714563
257.050262	29.082504
257.087738	166.371658
257.330231	22.444199
257.417816	17.095001
257.563721	11.439335
257.601807	38.52441
257.685577	21.561623
257.774811	12.266834
258.047211	15.444262
258.104889	73.825836
258.244751	23.260363
263.114685	788.965515
273.119598	12604.267578
273.13504	60.397408
274.145081	41.390457
317.109802	9031.151367
317.123749	118.518456
319.487579	14.154706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220032
PEPMASS=326.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazidamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1
INCHI=InChI=1S/C19H23N3S/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)20-22(19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
INCHIAUX=VPMZGRVNLHDREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220032
SCANS=8549
20.955898	31.282946
24.45713	21.263838
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58.067505	19442.664062
58.076622	178.052155
58.107857	11.406468
58.118534	39.272289
58.553406	26.121363
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65.041161	267.100037
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71.075607	434.173706
73.012154	23.58111
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77.040062	25.22048
84.081711	3856.820068
86.071297	30.336325
86.083618	46.678902
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86.367271	16.177055
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90.038048	304.321075
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103.045334	527.657532
118.068588	10560.151367
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120.063171	114.294304
131.060883	64.573761
149.019363	46.094051
163.034409	71.237366
190.055832	52.196198
191.06369	181.817856
281.115082	34.995163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220033
PEPMASS=424.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ritobegron ethyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C
INCHI=InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3
INCHIAUX=SLXOKVKOBXCWCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220033
SCANS=8550
22.704037	11.0
43.652142	11.0
45.045059	11.0
81.936028	11.0
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108.310493	11.0
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162.199844	11.0
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461.870483	11.0
470.224854	11.0
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614.718323	11.0
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632.224426	11.0
640.179199	11.0
668.721313	11.0
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776.354614	11.0
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864.33374	11.0
951.058411	11.0
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1156.138672	11.0
1226.789307	11.0
1258.684204	11.0
1292.162842	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220034
PEPMASS=402.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ritobegron ethyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C
INCHI=InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3
INCHIAUX=SLXOKVKOBXCWCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220034
SCANS=8551
41.042938	245.847855
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103.053894	309.463715
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149.09584	6800.595703
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159.091919	451.029755
161.095963	12272.363281
161.113449	46.994953
161.860565	19.348219
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163.11145	547.364929
177.126663	179.169861
179.107254	140.975204
182.174164	33.874046
189.090866	2720.22583
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207.101547	6058.671875
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221.118744	37.041847
235.079697	30.362154
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235.151306	373.669037
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235.589218	30.495993
235.859283	17.979994
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235.956421	23.487743
236.086075	30.45138
236.280945	18.517916
236.616043	22.100037
236.851044	23.224136
237.18602	19.499445
237.382965	26.095739
250.142258	271.296539
384.218597	1421.566528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220035
PEPMASS=390.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibiglustat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)
INCHIAUX=YFHRCLAKZBDRHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220035
SCANS=8552
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100.07531	130.697586
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128.118637	38.137333
128.125687	111.853203
129.815155	18.58119
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149.074921	28.673229
159.06076	71.032425
162.071854	20.371853
170.914993	13.690447
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171.112701	20160.330078
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172.173935	29.69705
173.021271	15.179831
175.079895	109.546883
176.082382	93.308571
179.019638	48.079773
192.027786	304.710175
219.841721	40.756981
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220.038727	87.7827
220.059082	43413.144531
220.076355	215.638779
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220.497375	21.072115
220.718994	12.441225
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220.813873	10.824552
220.896194	10.06429
220.939392	21.242973
221.024765	18.249763
221.044174	34.655163
221.340546	44.152172
221.914291	15.763357
222.055023	1074.68689
390.164246	5450.035645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220036
PEPMASS=350.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voriconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
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INCHIAUX=BCEHBSKCWLPMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220036
SCANS=8553
44.016827	39.354809
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63.026154	13.948183
70.041687	3370.832764
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80.060417	19.390247
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85.033119	88.868729
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100.061409	17.832321
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112.043068	217.976822
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114.027313	30.811541
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126.067535	39.591137
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127.015907	31.024174
127.035507	42624.398438
127.049026	457.954498
127.066849	12357.009766
127.078018	47.168144
127.083725	12.520111
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127.752937	13.523344
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128.078201	81.177849
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136.045334	26.321774
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141.023407	41.663727
142.046951	62.180515
151.036545	111.050179
152.029129	40.394646
154.046326	783.47522
154.053696	22.410385
155.030182	2041.294312
166.053894	81.694702
167.060715	50.026066
167.066605	56.917957
169.056931	402.224823
189.052124	35.780281
196.058487	40.911362
197.052567	255.56459
215.144836	16.221725
224.063187	9056.75
224.077545	157.645721
224.086823	13.859372
225.058716	46.836773
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226.059799	41.141613
248.054047	133.646683
251.079895	29.314407
253.094345	76.617653
261.083069	43.434078
263.079132	712.373352
263.101501	14.140531
264.076599	15.703222
281.075867	92.787804
281.089783	13578.439453
281.107635	118.578934
281.123566	13.191963
281.31842	11.391428
281.640778	14.639841
282.11203	59.899872
282.136536	48.286419
282.848206	11.294493
283.449188	11.199791
332.107147	36.154362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220037
PEPMASS=472.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220037
SCANS=8554
82.053207	194.886765
83.06131	528.922058
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91.05542	101.906792
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195.091431	317.177124
195.097656	770.733154
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196.152176	16.97809
196.268677	20.124601
196.328186	10.309076
196.708755	16.302372
197.182968	27.113865
197.255432	26.305893
277.131378	223.02359
278.137726	105.47921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220038
PEPMASS=494.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220038
SCANS=8555
121.036606	298.737701
142.037949	636.672974
194.095337	116.20536
214.08223	115.30545
240.086838	163.717911
268.113464	98.025093
299.118561	169.275452
395.171082	204.323364
424.177856	63.381481
462.177032	2623.144043
494.204651	1126.529419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220039
PEPMASS=325.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETONOGESTREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC
INCHI=InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3
INCHIAUX=GCKFUYQCUCGESZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220039
SCANS=8556
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183.117691	844.117432
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189.128082	78.84256
193.099747	169.243088
195.116455	396.08783
197.132492	1088.425903
199.111572	65.874039
199.148346	381.330048
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203.141647	108.162811
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215.143204	433.9375
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220.122238	171.323441
223.108597	90.85759
225.128326	99.836563
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233.133499	178.786392
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239.143723	48.99543
239.180069	300.240784
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255.176727	183.978958
257.181824	151.759781
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263.17984	89.004448
269.153107	100.586937
280.121979	92.644623
289.19577	106.891487
325.216492	197.398651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220040
PEPMASS=456.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04457845 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1
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INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220040
SCANS=8557
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416.152557	106.044235
417.155273	93.446663
436.159821	87.855492
438.154175	243.863464
456.163696	1265.432007
457.171661	201.706192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220041
PEPMASS=478.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04457845 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1
INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220041
SCANS=8558
39.151447	11.0
39.253696	11.0
55.057041	69.0
99.044006	93.0
101.95195	20.0
106.128075	119.0
107.086449	61.0
109.065323	104.0
110.637344	11.0
125.096718	75.0
144.016205	551.26947
153.051407	22.0
169.049561	108.0
178.697403	69.0
189.092117	101.0
191.386185	11.0
205.119278	91.0
229.610565	11.0
234.346939	11.0
239.326019	11.0
276.062378	96.0
277.146393	46.0
279.084625	115.0
293.252716	11.0
305.16507	64.0
349.123413	94.0
356.427338	11.0
360.217926	116.0
403.168457	81.0
414.658875	11.0
478.128571	92.0
478.144379	500.0
478.183502	102.0
504.250214	20.0
509.256592	11.0
526.483459	11.0
527.554382	12.0
875.860718	11.0
905.957642	11.0
964.123352	11.0
1079.497803	11.0
1097.635986	11.0
1284.382446	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220042
PEPMASS=322.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
INCHIAUX=ILMMRHUILQOQGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220042
SCANS=8559
36.430676	97.0
41.042561	201.0
44.245529	11.0
54.566399	53.0
55.207462	11.0
57.072357	3620.0
58.996506	188.0
73.009789	89.0
77.040062	117.0
86.990013	424.0
88.022102	199.0
91.054749	1100.0
91.064445	186.0
91.107018	24.0
91.965004	45.0
92.532181	33.0
94.041496	103.0
103.055473	159.0
104.017525	131.0
107.049438	3997.138672
107.056473	181.106049
108.644196	52.0
116.016342	511.0
119.049522	1961.0
119.756813	21.0
120.056931	2340.141113
120.066391	133.0
120.70916	17.0
125.007141	52.0
132.057632	78.0
135.026871	114.0
139.023636	131.0
140.760498	145.0
147.035843	23.0
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153.036926	2029.668701
153.063065	12.0
163.018982	101.0
165.036713	319.0
167.230927	11.0
182.061829	148.0
185.132675	30.0
202.207718	11.0
210.058777	2183.281006
210.441696	67.0
210.646805	37.0
210.719757	28.0
210.984299	11.0
212.007568	67.0
212.607147	12.0
227.862305	11.0
322.249237	104.0
474.744934	11.0
475.306305	11.0
613.861877	11.0
711.260071	11.0
717.759094	11.0
845.048279	11.0
864.056702	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220044
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxisylyte [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
INCHI=InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
INCHIAUX=VRYMTAVOXVTQEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220044
SCANS=8561
42.035088	1706.883423
43.019417	213.860474
43.992809	79.973618
44.050556	5109.888184
44.057922	141.91478
45.058434	1008.806274
56.050404	1024.587402
57.058529	1723.881592
58.065819	354.527618
67.055824	313.300659
70.065994	3781.778076
71.746834	76.912514
72.08152	23331.876953
72.091026	344.952271
72.929817	33.363102
73.077744	97.817322
74.098015	76.823441
77.038795	118.600052
79.054848	194.582199
91.054901	134.178696
95.085968	99.445061
103.056091	67.712219
105.070236	133.734787
107.048576	74.029549
109.101608	184.888931
121.065628	133.533768
137.061035	295.405365
137.095337	82.64164
147.081192	103.514885
147.115585	43.394253
149.062576	144.31395
151.075882	759.029724
151.112747	74.550873
164.083542	55.454834
165.090988	265.410339
193.087296	126.552536
193.121613	828.083008
201.045731	61.056438
235.133148	296.999298
238.143341	345.396698
279.092194	95.36631
280.096161	53.524506
280.191101	466.949219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220045
PEPMASS=326.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazidamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1
INCHI=InChI=1S/C19H23N3S/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)20-22(19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
INCHIAUX=VPMZGRVNLHDREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220045
SCANS=8562
32.11729	107.0
35.121685	65.0
42.033909	91.0
51.625454	110.0
58.066216	2970.516602
58.074802	98.0
61.011047	103.0
70.066544	172.0
73.011475	217.0
77.038719	87.0
84.08139	829.0
85.029984	98.0
86.097466	4833.728516
86.104362	218.0
86.221695	33.0
86.882133	32.0
87.117989	95.0
87.833351	12.0
91.054413	699.396606
91.059303	221.376114
91.29493	51.0
103.043335	95.0
118.069511	1595.0
118.6464	49.0
118.658379	27.0
119.089897	31.0
125.023697	110.0
145.100433	100.0
191.067062	97.0
740.924805	11.0
1216.085449	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220046
PEPMASS=402.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ritobegron ethyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C
INCHI=InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3
INCHIAUX=SLXOKVKOBXCWCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220046
SCANS=8563
39.023827	84.357368
43.018982	341.460114
45.034405	156.994659
49.029129	63.349655
53.039955	66.060959
55.018669	139.287674
55.054699	69.700401
57.035648	127.960396
59.01368	1132.914185
59.050159	315.195618
67.05574	55.590611
69.034431	281.73999
74.026833	25.629923
77.039513	136.350708
78.045525	20.931343
79.054977	207.855301
91.054985	3425.417236
91.066772	75.673706
93.070877	362.002716
93.077316	67.171616
103.055519	308.812927
105.070389	2924.885254
105.083	16.038792
107.049744	1211.838867
107.086388	96.801933
109.064857	243.199997
115.05497	342.405365
116.062317	1197.3479
118.079689	251.026978
119.085732	480.496002
121.065086	341.09021
121.101608	745.06311
123.081139	361.9888
127.054924	47.343258
128.062332	269.662659
129.070526	336.41449
131.086182	5761.408203
131.100204	98.184074
132.097565	33.188976
132.671295	15.950624
133.065445	941.396057
133.101868	2714.109863
134.074585	59.930164
135.080978	475.997955
143.0849	451.917603
145.065582	174.390457
146.074036	762.138916
148.091339	44.38488
149.096542	5704.648926
149.107315	120.38385
151.07579	232.680756
152.117981	101.383499
159.082245	64.112122
159.092331	497.564056
160.083832	74.997185
161.086792	57.972858
161.096649	8973.251953
161.110214	30.321989
162.087723	79.352524
163.112183	731.076233
176.106537	24.185968
177.125809	83.328491
189.09137	1969.606812
189.125427	38.350441
207.102097	4327.26416
235.132904	28351.451172
235.15126	108.743828
235.978226	25.729313
236.002441	13.050741
236.15979	45.817047
236.195419	13.223269
236.241699	20.30513
236.448181	24.83222
236.469772	22.384876
236.594376	15.16145
236.617126	11.040107
236.63092	11.878821
236.898376	13.361747
237.791199	11.722016
250.144226	224.135574
298.174011	39.831554
384.216522	1109.154419
402.229767	43.766018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220047
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terikalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1
INCHI=InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3
INCHIAUX=UIZPEXQHMIZQPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220047
SCANS=8564
41.039829	61.68845
42.034939	285.630432
44.050442	852.764465
55.019028	238.701202
55.055077	1910.201294
56.050587	479.984894
58.065189	165.976013
65.039093	37.693764
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72.081528	28.435986
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103.055573	523.414001
105.033775	21.025454
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107.087105	61.418667
115.054878	312.880524
116.070503	37.634144
117.070892	171.374817
119.049774	926.567749
121.065819	172.928436
123.043671	20.422892
124.050285	46.74033
127.055023	74.957283
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131.050476	178.474319
133.025848	45.014988
133.065231	12075.288086
133.076813	83.647278
133.080276	37.634537
133.102432	118.101082
135.081665	428.485321
139.074387	28.99334
145.064987	151.883026
146.073227	184.382706
151.072861	64.112808
161.096939	672.398376
162.067139	50.49752
163.076248	69.177109
165.08876	32.556709
190.121689	128.415909
206.116852	89.152557
220.135559	46.298206
222.149155	320.004578
234.148758	574.613525
242.156754	130.034195
244.170059	35.802456
250.180771	39.506645
338.208588	87.029594
339.215363	39.047058
350.217682	29.83404
354.212067	24.134533
366.207001	786.190491
367.204437	118.607491
382.111694	21.09383
382.237854	21724.044922
382.260376	192.461273
382.937439	15.57657
383.622467	17.182545
383.642731	36.915958
383.839996	14.480346
384.044067	10.969689
384.155365	15.823651
384.666016	13.294825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220048
PEPMASS=390.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibiglustat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)
INCHIAUX=YFHRCLAKZBDRHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220048
SCANS=8565
42.035446	49.422009
44.98061	138.071732
55.055065	452.577972
56.050461	558.132141
58.995831	1036.737671
65.039337	3690.148926
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77.0383	93.245651
79.055351	260.592712
81.070259	1910.668213
82.066086	5618.19873
82.07563	112.519867
83.085785	116.802528
84.003334	293.212585
84.081306	405.360809
93.072456	36.125801
95.074387	52.039528
97.010918	772.427124
98.098015	47.832676
99.0065	70.631798
99.027184	2916.212891
101.022552	59.547543
109.044411	66.538437
110.096939	9678.154297
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122.04071	414.590271
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128.107391	8776.094727
128.118011	68.60585
128.125275	83.503952
129.103104	17.652039
139.000687	194.854858
154.084274	113.074821
171.113129	11610.698242
171.126801	78.544846
176.086288	104.547661
177.086838	63.294434
192.029297	163.668137
220.047272	131.67337
220.059174	27576.271484
220.075424	108.114174
221.716919	16.609835
222.054962	568.032288
390.164276	3093.974121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220049
PEPMASS=371.988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lornoxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(cc(Cl)s2)S1(=O)=O
INCHI=InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
INCHIAUX=WLHQHAUOOXYABV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220049
SCANS=8566
42.035587	215.708527
51.024094	116.516655
58.030022	150.680649
78.034714	3616.02417
78.040474	72.384064
94.053749	220.363998
95.060875	12156.486328
95.074265	84.209457
96.045197	549.642395
100.952225	135.285019
104.957054	293.738403
105.045837	104.862801
112.951401	74.403687
114.967575	114.316833
117.96489	59.121956
121.040146	8867.845703
121.051117	57.271236
121.056305	54.59063
123.055412	82.149742
130.972122	167.609711
144.951035	371.619263
148.051682	130.431396
148.930267	104.523895
150.940613	91.059227
152.0177	175.372574
159.999008	88.216988
162.065918	77.873085
164.082413	451.813721
164.922791	51.30867
176.922012	260.571747
177.955383	194.666428
192.918716	298.195831
233.946503	188.462402
249.943207	190.752502
251.938156	63.355118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220050
PEPMASS=560.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Infigratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220050
SCANS=8567
44.050976	27.316118
57.045303	12.082163
72.081741	153.528717
84.057533	18.647238
84.081665	95.083885
86.096458	29.547409
113.109421	26.630869
196.087372	24.438786
242.141556	32.168537
269.178467	162.104202
282.178436	27.342556
311.196625	74.508263
311.200256	176.335663
313.203064	44.066277
313.214081	4333.513672
313.230255	49.558102
313.244385	15.116263
314.198395	19.308746
314.226074	16.910686
314.23111	12.257313
314.30899	16.808996
339.184601	28.134649
339.190552	50.82481
339.194183	168.701797
560.193298	13.952775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220051
PEPMASS=350.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voriconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
INCHIAUX=BCEHBSKCWLPMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220051
SCANS=8568
51.023491	39.483688
53.040176	184.651642
55.030937	17.916414
57.829308	21.041702
70.041	1789.390991
78.034821	75.949074
80.049957	1267.778198
80.949066	49.648464
81.014282	80.88073
82.04068	257.016174
83.029968	109.182205
83.035538	12.243884
85.033272	62.911701
98.029266	40.960293
98.041428	140.493378
99.035408	66.513252
100.05648	1396.498169
100.068634	22.743849
101.016762	114.868896
101.02282	97.99157
107.029915	229.250427
107.061104	42.085342
111.047653	59.130806
112.043114	175.168457
125.052116	1712.922607
125.061775	53.754032
126.054337	60.763519
126.973854	23.209442
127.000145	56.662334
127.035812	23711.523438
127.045486	121.134682
127.048973	148.50412
127.067139	7850.724609
127.077782	89.118385
127.1045	20.593214
127.560585	20.098715
127.719666	13.801337
127.925064	16.048775
128.303101	15.599412
128.756561	20.247206
136.970139	12.29218
139.067719	410.94873
140.0336	94.035469
141.015045	658.646179
143.030579	23.53158
154.045593	296.980255
154.988266	16.921482
155.030899	1050.386963
155.040848	23.359543
166.051682	57.927494
167.062775	71.006386
169.056824	83.915939
197.051117	199.068939
213.007202	11.236605
224.063385	4938.933594
224.073822	37.349148
224.083481	39.852436
225.232666	19.597582
225.997559	10.715125
233.084732	38.080631
248.059418	101.293419
263.078522	669.948547
281.089905	9096.462891
281.110291	79.574921
281.23291	11.004415
282.088257	42.974735
283.012726	14.753473
303.113739	25.304214
351.182831	12.650441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220052
PEPMASS=270.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163036 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(-c2ccccc2F)[nH]c2nccnc12
INCHI=InChI=1S/C16H16FN3/c1-2-3-6-12-14(11-7-4-5-8-13(11)17)20-16-15(12)18-9-10-19-16/h4-5,7-10H,2-3,6H2,1H3,(H,19,20)
INCHIAUX=GRKNNTPQHKESDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220052
SCANS=8569
41.040131	66.078888
51.023491	18.124071
65.037834	75.282654
79.029976	41.089283
80.049561	164.845016
81.044937	94.772507
92.520767	26.579231
93.04509	75.870041
105.04525	129.633194
107.06179	295.216766
109.0467	95.185356
115.05542	116.976173
119.06076	36.873497
128.049057	139.213776
130.038818	84.202682
130.06459	133.203049
132.054611	189.228989
132.064789	68.966171
133.046295	116.890373
134.05368	124.880112
139.055725	81.649818
140.049789	102.971901
141.05394	64.223495
145.044708	62.96426
146.04129	121.695969
146.072586	66.307297
147.059204	45.241833
147.091248	34.805984
149.074265	61.465691
152.049759	70.656128
153.057953	95.308128
154.06218	63.824883
158.039658	84.810989
163.061768	34.784019
166.066696	51.86034
166.814224	34.532379
167.061081	51.492046
168.068222	71.439774
172.053696	258.851929
173.063705	87.347427
179.065079	77.508194
180.068588	73.430931
185.06546	47.895531
187.065582	101.291862
194.07103	32.063885
199.065155	395.979095
206.072205	257.026886
207.079544	1145.873535
207.094635	77.02816
208.087234	3103.164795
213.082077	104.719597
214.077911	1142.334106
220.088333	286.413544
221.096909	75.981628
222.103851	98.868301
225.070618	187.113342
226.078018	10248.633789
226.095856	30.586584
226.106033	79.201836
227.101456	77.362831
228.080765	99.818573
228.981354	24.773411
240.094238	972.024902
250.13855	98.435547
253.113586	55.041149
270.128387	70.497963
270.140076	26266.195312
270.160767	110.342667
271.159637	23.946241
271.166168	37.796047
271.173492	32.938786
271.256958	21.225286
271.479614	38.801975
272.701691	14.242832
306.241058	14.928049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220053
PEPMASS=456.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04457845 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1
INCHI=InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220053
SCANS=8570
42.03532	260.786591
43.018742	52.76992
43.055241	59.131126
52.018883	73.40097
56.050823	179.679047
65.039825	53.257824
67.054977	58.107147
68.04969	91.959259
69.070007	51.716106
70.029831	63.457355
70.065887	274.470856
77.039116	245.021103
79.0308	274.443878
79.054123	114.488113
80.050171	237.911179
82.065933	1433.427734
83.074051	444.241119
83.696022	10.275454
89.039818	47.955593
91.053497	131.185989
94.066719	133.260223
96.056763	45.16803
97.040283	609.909363
97.065567	63.709969
103.05497	84.562996
106.065636	31.545631
108.054245	46.274757
115.055084	1260.477905
117.07119	118.057938
122.035431	17869.457031
122.046234	144.311447
122.071732	47.522987
123.031258	104.021828
123.402069	13.837876
127.05484	593.201904
128.030472	77.025146
128.062424	1781.345459
130.07608	63.488091
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139.055862	57.212566
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142.089386	71.474037
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155.085571	1459.692749
156.095627	407.096863
157.06601	112.050156
159.079926	217.183594
159.085297	53.237377
161.044449	52.14447
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168.081482	61.050362
169.066391	102.912796
169.07695	100.46389
169.089401	100.319168
170.09729	1395.697754
173.096497	106.952927
178.074677	33.790657
180.082733	46.671974
183.068863	76.839325
183.091797	125.670143
186.091125	157.604614
196.07309	35.565582
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198.090897	220.236969
209.043213	32.184536
252.063354	427.274719
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280.061859	133.314896
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288.060486	28.937037
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293.089783	885.948547
293.108704	107.296928
300.099365	77.813469
302.077637	53.51825
303.084229	168.096313
303.08847	41.213005
304.094849	4178.332031
304.110809	46.44384
304.120178	43.009853
305.11377	66.169853
306.099731	47.248112
306.110931	2116.948975
312.083038	57.373032
313.116028	210.443619
315.132233	363.212921
316.08316	52.73653
316.094238	797.528625
318.075897	111.514397
318.095276	58.850838
318.109924	3435.023926
318.127289	35.582417
319.105988	288.540314
332.088776	274.036987
333.05835	34.261799
333.121155	9691.773438
333.142883	124.03656
334.185974	14.293674
335.136902	8556.793945
335.154236	32.864704
335.15976	27.874426
336.154816	75.303711
336.772095	23.96586
339.63443	11.131188
340.118317	50.749779
340.127197	281.598206
341.110229	775.650635
343.101349	64.743729
344.089386	70.647774
344.11377	36.971428
346.096313	41.335926
360.131775	116.175415
361.116058	6649.67334
361.179077	28.989582
362.048187	24.202068
396.148926	79.624062
456.166077	427.388458
457.31424	375.787018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220054
PEPMASS=322.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
INCHIAUX=ILMMRHUILQOQGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220054
SCANS=8571
26.993959	11.0
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210.058517	3190.61084
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383.357056	11.0
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550.096497	11.0
575.837402	11.0
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610.722229	20.0
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716.529846	11.0
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757.92511	11.0
796.187073	11.0
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870.11792	11.0
872.751404	11.0
884.165527	11.0
1043.757812	11.0
1160.68457	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220055
PEPMASS=473.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1002158-55-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1
INCHI=InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)
INCHIAUX=GYIWMFHGPQGUIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220055
SCANS=8572
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250.657974	53.0
276.464111	80.0
331.85437	95.0
335.425995	141.0
350.153778	1237.0
350.174042	86.0
351.141632	99.0
351.179901	125.0
361.807648	71.0
371.327698	89.0
385.463318	53.0
385.888977	72.0
385.938324	48.0
385.981537	112.0
385.994232	58.0
386.05249	82.0
386.083527	101.0
386.129547	40042.0
386.153839	69.666664
386.70105	85.0
387.624512	61.0
387.652466	53.636841
387.683594	51.0
387.832031	53.0
388.094971	72.0
388.126526	11169.898438
388.896759	54.0
389.120026	162.0
391.515259	52.0
395.091003	51.0
451.04126	61.0
471.184631	152.0
473.198395	5782.053711
473.223999	123.0
473.246063	54.0
473.481842	53.0
474.219025	307.683228
474.576111	56.0
476.819824	68.0
665.731384	107.0
670.314392	124.0
675.672241	61.0
825.953186	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220056
PEPMASS=491.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-3758309 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
INCHIAUX=AYCPARAPKDAOEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220056
SCANS=8573
77.039108	96.716293
91.055069	232.286713
92.050087	86.234535
94.066643	258.395081
105.070473	277.075775
109.076569	190.473557
119.061333	199.859497
120.080978	347.452423
133.089401	937.184814
137.017609	112.925812
148.112701	4939.765137
148.123611	48.621773
149.017517	755.111084
163.086655	321.53598
165.034698	83.845657
165.137985	49.163063
166.043594	337.79715
191.039474	106.009514
191.119278	1159.298218
244.066635	150.331711
244.082855	77.997925
272.098572	71.98941
284.096771	5383.706543
285.095459	173.327713
301.121216	703.694824
327.103149	770.871765
446.175446	110.160522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220057
PEPMASS=535.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimegepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1
INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)
INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220057
SCANS=8574
67.055244	39.959774
84.081627	74.954636
92.050041	179.184799
101.021126	31.532343
118.065529	194.225571
127.016373	59.292187
127.035896	14871.353516
127.044327	201.624664
127.048836	14.701517
127.053467	54.2822
132.081573	88.723763
136.051147	254.337265
139.036453	83.67485
142.046661	113.083443
142.064529	220.730179
146.085388	41.1796
174.065521	111.780235
219.122604	186.356354
219.128174	55.505981
236.086334	192.847076
245.098541	170.533569
245.103439	593.834778
256.093292	15613.847656
256.11795	31.054367
256.135101	41.182003
256.187561	11.177208
257.11557	50.558128
257.477875	17.922035
258.094971	27.650341
263.115631	221.195145
273.119904	3086.174561
273.132599	64.427452
274.115936	111.131966
300.087524	42.399635
317.109772	2757.694824
317.128937	34.159813
474.206635	43.33395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220058
PEPMASS=353.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atibeprone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O
INCHI=InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
INCHIAUX=HQTNJPCZUQAYAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220058
SCANS=8575
41.269527	10.692335
69.03492	17.136639
79.022202	48.714188
144.775208	12.572477
195.9095	62.271214
374.199341	11.079276
434.77948	12.572477
1244.461426	14.866547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220059
PEPMASS=494.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220059
SCANS=8576
121.036987	453.31543
142.040115	299.381897
187.061829	84.510513
223.08226	124.475166
299.114136	215.965546
462.17865	2144.505615
494.210022	619.787109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220060
PEPMASS=472.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220060
SCANS=8577
81.045853	133.077515
82.052841	61.747505
152.062698	2380.577148
165.070923	1102.822388
167.085449	3215.205322
195.08075	37444.285156
195.093765	580.986755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220061
PEPMASS=325.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETONOGESTREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC
INCHI=InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3
INCHIAUX=GCKFUYQCUCGESZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220061
SCANS=8578
43.019512	153.827438
53.039284	155.015198
55.019032	66.116585
55.055454	581.67334
65.039101	88.406883
67.055557	496.286652
69.035301	40.854256
69.070541	16.473104
77.03968	834.546814
79.054886	1796.519653
81.034271	174.192169
81.070877	1213.874146
83.049728	896.863647
83.054741	78.204521
91.055244	2118.404297
91.065704	38.890083
93.07019	881.908691
94.041977	63.71867
95.048706	159.044128
95.086052	532.849548
97.067184	232.642014
103.05426	272.361115
105.046074	42.365028
105.07077	1521.161255
107.049782	564.195007
107.086044	539.817017
108.998878	42.78017
109.065147	1927.770874
109.075462	57.028152
109.103012	88.864128
115.053955	321.436371
117.070381	610.450745
119.086693	621.702759
121.065048	136.205246
121.100723	158.667282
123.081322	463.787628
127.054977	166.355774
128.062286	535.191284
129.063583	38.168995
129.071732	619.622498
129.123123	25.025835
131.085052	526.914001
133.06543	291.989899
133.101242	95.437073
135.081924	502.115784
135.119293	224.230209
141.070587	687.721375
143.086395	689.766724
145.059113	55.666092
145.066376	37.265015
145.101639	385.989471
147.082993	142.821411
147.116776	710.860474
149.096268	135.35881
153.070496	338.466492
155.085724	623.521545
156.096664	124.918159
157.06633	59.255283
157.09993	257.361023
158.111786	144.048462
159.081314	65.965141
159.117798	302.476654
161.133682	78.443718
166.079651	129.873596
167.085098	260.270111
169.102234	576.513062
171.118729	193.353546
173.095245	150.369125
173.133896	109.907234
175.109573	142.387451
180.093185	45.665142
181.10257	171.779205
183.081543	62.549271
183.115936	343.680389
183.123215	79.006439
185.132889	103.20282
193.100174	127.913727
195.108643	31.572144
195.115845	200.794342
197.132477	696.08728
199.148575	110.036751
201.123718	139.03772
203.143265	63.511387
207.117004	141.447845
209.132446	118.475906
211.149323	125.817963
215.141846	141.864304
220.122681	124.419708
223.147888	11.621896
225.163361	72.966911
229.160538	96.766197
232.123184	59.017624
235.15152	73.737297
237.165741	43.259525
239.180695	151.508408
249.160812	62.850147
251.141083	156.241791
257.192261	290.630157
265.193695	175.903442
289.19223	61.831421
307.210876	53.126434
325.214874	125.120293
325.221466	51.734562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220062
PEPMASS=326.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazidamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1c2ccccc2nn1Cc1ccccc1
INCHI=InChI=1S/C19H23N3S/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)20-22(19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
INCHIAUX=VPMZGRVNLHDREW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220062
SCANS=8579
42.034023	460.043823
44.049824	330.577576
44.055634	34.931728
46.994652	66.411972
56.049435	439.534698
57.04607	56.247139
58.005608	69.450157
58.030441	22.69173
58.045277	83.378319
58.054985	47.316513
58.064941	27166.605469
58.073559	436.986786
58.541859	11.728327
65.037857	145.501953
70.065208	319.461487
71.073265	636.159241
72.080666	729.255981
73.010361	222.744232
74.932678	39.468288
75.026039	212.877731
76.021072	87.703949
84.080811	5851.032715
84.085915	50.123985
84.091568	21.246115
85.088875	163.739578
85.995148	67.536461
86.081161	134.697403
86.096283	35063.804688
86.1064	383.166443
86.11055	53.657799
86.288063	27.176544
86.638588	17.66791
86.700386	19.952911
86.89978	24.111534
87.092484	141.546936
89.041603	49.523453
90.036781	459.887634
91.054062	7086.501953
91.061913	169.768555
91.067787	80.518723
103.044983	1030.779297
103.053177	68.41922
118.068336	13843.864258
118.081413	135.100677
119.059952	164.08905
119.073586	207.987335
119.081955	73.065025
120.064865	97.446587
149.017288	353.328278
163.029861	162.236053
174.102142	100.074081
190.054733	145.168457
191.064468	428.043182
207.085663	59.723835
281.10434	39.25885
281.116852	26.192102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220063
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terikalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1
INCHI=InChI=1S/C24H31NO3/c1-26-23-8-7-20(17-24(23)27-2)18-9-13-25(14-10-18)15-11-19-12-16-28-22-6-4-3-5-21(19)22/h3-8,17-19H,9-16H2,1-2H3
INCHIAUX=UIZPEXQHMIZQPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220063
SCANS=8580
39.024868	69.952087
41.03867	49.45472
42.034229	149.226669
43.017311	93.39473
43.054302	86.324921
44.049568	979.335571
44.052979	84.117371
51.022442	29.32897
53.038815	102.727463
55.018276	237.783188
55.054199	2180.547607
55.059483	110.377083
56.049355	738.646667
65.038795	126.517708
67.053635	357.850525
68.048714	206.704529
69.070259	285.467407
70.065163	2657.663086
72.080261	39.832573
77.038254	761.718689
77.042747	39.965416
79.053726	1210.096802
82.065742	381.406464
84.080109	1109.60437
91.053932	3274.931396
91.071465	41.522114
93.069565	88.034966
96.080666	779.416016
98.096237	9998.65625
98.104065	127.763351
98.110565	79.563812
103.05471	773.134766
103.064133	22.950056
105.033417	66.919418
105.043427	84.545395
105.069794	14380.620117
105.075157	22.965961
105.080818	305.323639
105.374832	34.959023
105.93988	19.456276
107.049034	1830.016357
107.057945	155.903931
115.05378	540.122437
117.070038	165.176498
119.048729	1710.029541
119.061363	18.415449
119.084457	96.777245
121.065048	300.288818
123.044868	52.916363
127.053207	110.396881
128.062851	104.798439
129.071182	34.473911
131.049149	374.593414
131.086365	54.59893
133.026855	30.453754
133.064682	16076.167969
133.074936	117.584587
133.101761	86.898941
133.611969	22.495052
133.972046	14.519727
134.275955	41.309998
135.080734	907.513733
136.052765	77.547363
143.086273	88.975739
145.062637	89.847763
146.07254	490.685211
151.076355	100.824028
159.081131	38.102352
161.089539	36.199657
161.096313	955.388794
163.072266	129.754471
165.09053	60.583778
178.100235	42.654594
190.120255	254.764481
191.106491	37.435806
192.113785	50.194946
204.139862	34.300167
206.117035	78.344383
220.134064	73.651146
222.14949	273.444855
234.149734	644.044983
242.153	187.507767
244.170486	74.028671
245.170853	19.032316
338.211731	226.222321
366.207825	1191.908936
367.21463	1202.467896
368.22406	22.359535
380.22522	54.193047
382.143738	13.636299
382.218994	42.564587
382.238068	31442.576172
382.261475	284.872253
382.516388	16.492296
382.917816	14.700436
383.225769	99.76815
383.356445	13.361127
383.589172	19.898697
383.630585	14.715466
383.681671	19.762133
383.746918	11.850274
383.806427	14.520347
384.282745	15.251948
384.502228	22.13105
384.775513	11.626115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220064
PEPMASS=390.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibiglustat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1
INCHI=InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)
INCHIAUX=YFHRCLAKZBDRHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220064
SCANS=8581
39.011429	46.0
39.023205	87.0
39.026146	63.0
55.053089	58.0
65.038795	141.0
69.052025	95.0
69.057251	135.0
77.038612	121.0
80.050644	93.0
82.064018	451.0
82.069885	77.0
84.003395	76.0
99.026062	214.0
110.095596	824.0
122.046356	78.0
128.107758	519.747192
165.03244	54.0
166.851318	128.0
171.112625	968.0
171.120407	54.0
173.121185	84.0
220.058975	1456.026001
222.051285	83.0
222.060638	92.0
390.159882	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220065
PEPMASS=560.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Infigratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
INCHIAUX=QADPYRIHXKWUSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220065
SCANS=8582
44.048786	32.946957
57.044521	57.330387
58.065159	25.519257
72.081184	103.930305
84.079941	125.139252
86.095444	82.748169
112.012253	21.863873
112.101357	65.730621
196.087509	87.777855
214.106171	14.453974
228.123444	32.210697
228.150146	122.739159
228.156158	18.433781
240.122864	46.366356
242.141785	181.508804
269.177429	107.838097
282.173798	66.584106
311.197266	268.272888
311.206085	21.200705
313.201843	19.497253
313.213959	6421.275391
313.237213	53.263496
314.2052	61.986443
339.192627	293.987122
340.198761	21.700832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220066
PEPMASS=350.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voriconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ncncc1F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3
INCHIAUX=BCEHBSKCWLPMDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220066
SCANS=8583
53.038506	342.702454
70.039749	1759.307495
73.043892	76.428139
80.049179	1583.051758
83.047546	249.195572
98.040192	96.983818
100.055695	1408.40271
101.020126	214.786423
112.042618	94.408905
115.029785	92.552635
125.05117	1540.772217
127.035019	21749.046875
127.045113	82.498642
127.05114	123.290817
127.066544	7170.901855
139.066772	242.374466
140.030853	60.469635
141.01506	111.494949
154.044876	365.325897
155.030823	841.448303
167.060883	98.668007
169.05719	73.162956
170.040878	48.351223
197.053192	165.166
224.062897	4439.24707
248.056793	74.983818
263.078766	367.980774
281.090149	6267.087891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220067
PEPMASS=473.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1002158-55-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cnc(Cl)nc1NCc1ccc(CNc2nc(NCCN3CCOCC3)ncc2)cc1
INCHI=InChI=1S/C22H26ClFN8O/c23-21-29-15-18(24)20(31-21)28-14-17-3-1-16(2-4-17)13-27-19-5-6-25-22(30-19)26-7-8-32-9-11-33-12-10-32/h1-6,15H,7-14H2,(H,28,29,31)(H2,25,26,27,30)
INCHIAUX=GYIWMFHGPQGUIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220067
SCANS=8584
42.033855	225.267563
58.067947	63.70528
68.04908	179.940109
70.064995	1704.741821
72.045105	22.117455
77.037872	499.637115
84.080109	636.677368
86.095703	204.263351
91.054214	472.533203
93.070145	1112.887695
94.039948	90.18605
95.049393	103.56398
95.059479	128.968109
100.073349	69.809837
103.054359	2685.398438
104.048615	32.215115
105.069885	233.891113
109.063927	59.758877
111.065117	89.329285
114.091148	9069.753906
114.097649	217.395615
114.103745	173.765472
118.065727	695.261963
119.072472	1506.830444
119.08577	164.206985
121.050911	74.123772
121.062454	276.353851
129.068848	159.183533
130.064178	103.849266
130.980896	862.431213
132.978256	230.565659
132.995667	91.756485
135.067764	161.641205
136.074265	1665.081787
136.082016	185.975677
137.055588	42.665375
137.081985	13774.058594
137.097076	183.398712
148.008057	112.835373
148.075134	269.601501
157.990875	1173.335327
172.007385	60.269512
176.003433	46.456203
209.034225	83.763924
214.076172	166.747589
224.149231	98.735718
227.130859	77.807083
239.12883	891.926025
250.054352	2652.318359
252.051651	527.11377
350.149902	1485.438354
351.164581	129.306885
386.077148	125.113808
386.12915	52371.550781
386.15274	528.596619
387.425934	16.984879
387.456268	25.579611
387.666504	10.338375
388.555878	42.950665
388.637634	10.597881
388.797791	20.191538
389.56308	31.999933
473.197449	6867.652832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220068
PEPMASS=491.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-3758309 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(Nc2n[nH]c3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
INCHI=InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)
INCHIAUX=AYCPARAPKDAOEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220068
SCANS=8585
77.038612	70.366295
94.064453	319.830566
105.06974	324.51416
119.060127	334.332581
120.081108	527.586365
124.021095	162.83432
133.088303	709.431763
136.087357	69.482994
146.09642	106.823311
148.112076	3842.015625
149.01001	109.682434
149.017563	574.276062
163.087509	138.566269
166.043854	226.436035
191.118713	832.890198
244.063171	231.15657
272.096619	126.129211
284.096619	3854.908691
301.112427	62.318829
301.123688	343.074799
327.103241	928.188293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220069
PEPMASS=535.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimegepant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1c2c(nccc2)C(OC(=O)N2CCC(n3c(=O)[nH]c4c3cccn4)CC2)CCC1c1c(F)c(F)ccc1
INCHI=InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)
INCHIAUX=KRNAOFGYEFKHPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220069
SCANS=8586
127.035225	8339.830078
127.048584	61.422176
127.057396	58.58247
128.160995	17.949759
133.077316	107.421036
133.083817	47.521908
136.049911	213.998108
142.046707	200.153763
174.066849	155.385559
219.125183	84.431503
245.102005	521.31897
256.067261	55.351189
256.093475	7483.81543
256.132629	41.524128
263.112	117.429237
273.119354	1607.596069
274.131714	67.512131
317.110504	1234.882568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220070
PEPMASS=402.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ritobegron ethyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C
INCHI=InChI=1S/C23H31NO5/c1-5-28-22(26)14-29-21-13-15(2)19(12-16(21)3)10-11-24-17(4)23(27)18-6-8-20(25)9-7-18/h6-9,12-13,17,23-25,27H,5,10-11,14H2,1-4H3
INCHIAUX=SLXOKVKOBXCWCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220070
SCANS=8587
41.03968	108.43045
43.018009	277.238861
45.033665	131.508408
53.03912	87.335739
55.018894	81.108887
55.053352	110.708069
57.03326	109.074471
59.012566	1521.46521
59.048817	494.614105
77.037682	142.745071
79.05423	228.127533
87.043625	109.026718
91.053764	3079.385986
91.063049	86.865013
91.846313	27.136482
92.348549	31.660872
93.069603	473.125763
95.048866	71.028427
103.053253	127.36132
105.069786	4630.338379
105.082657	14.495285
107.048553	1072.146362
107.087112	99.482719
109.063965	313.369904
115.054832	427.137482
115.069183	84.189285
116.062637	1448.532715
119.08651	607.281677
121.064857	279.565247
121.101524	538.881348
121.11187	70.211029
123.080032	647.606873
128.062027	529.799438
129.070633	685.168213
131.085464	6115.741211
131.099136	69.614235
133.064255	1069.754639
133.101028	3482.367676
135.080338	583.043152
135.086899	44.316635
143.085327	275.982635
146.072708	842.728333
147.117767	27.838465
148.087616	724.84259
149.095749	6662.760254
149.110275	82.072723
149.129776	30.223351
151.075714	200.960785
151.111557	259.198975
159.080582	284.690063
159.091766	414.894379
161.095963	11751.235352
161.111374	122.413078
162.091782	43.522232
163.112137	447.032013
176.10672	85.854958
177.128922	104.724091
179.107117	43.54834
189.090912	2166.145996
189.103043	44.409424
190.098526	91.698883
207.101776	5348.15918
207.11264	52.654335
235.092224	37.783627
235.133286	38048.679688
235.152344	206.539612
235.302719	14.489637
235.824142	23.61088
236.008957	24.349236
236.069473	15.113231
236.098434	29.379316
236.376999	27.371105
236.917252	32.270226
250.145126	207.832306
384.216644	1606.855957
385.213989	167.043182
402.227875	88.855316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220071
PEPMASS=353.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atibeprone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(cc(OCc3nnc(C(C)C)s3)cc2)oc1=O
INCHI=InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
INCHIAUX=HQTNJPCZUQAYAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220071
SCANS=8588
43.01857	100.0
57.03302	101.0
108.087753	109.0
120.748489	24.0
194.085709	121.0
251.160965	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220072
PEPMASS=472.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220072
SCANS=8589
71.049469	75.467209
81.043976	87.100037
82.052414	435.62381
83.053925	53.494038
83.060501	736.172729
91.05484	62.142448
103.054291	324.076813
109.039566	137.238174
109.045097	64.268318
113.070641	739.595154
120.080605	1477.237061
132.080872	55.508194
148.076065	55.135006
151.054794	269.734253
152.061798	4967.324707
152.071976	111.25695
165.069763	1575.796021
167.085449	4226.25
167.100204	30.581425
168.077087	67.143463
183.089783	33.404964
194.933075	17.203686
194.976074	41.374977
195.024338	29.405182
195.036484	21.826437
195.045258	40.446739
195.066971	181.997742
195.080627	78726.203125
195.096695	914.457214
195.48616	46.067329
195.4935	27.223299
195.839951	19.112547
195.930984	17.750521
195.965637	19.288197
195.982971	35.321007
196.011795	13.449859
196.109238	71.105324
196.230835	41.969475
196.255524	18.478811
196.268936	19.707201
196.306763	21.384413
196.552414	23.264858
196.687988	21.890425
196.886673	14.045569
196.947449	17.989534
277.134003	139.071243
303.113892	54.1395
307.144592	241.640198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220073
PEPMASS=494.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220073
SCANS=8590
77.023041	98.932068
121.036835	716.859497
142.038513	765.079712
223.0849	40.269161
240.088318	593.612915
268.106628	159.529892
282.081573	164.316086
299.11615	134.834091
325.096283	41.851288
423.167206	345.982178
444.169556	106.392517
462.179047	2399.063232
494.205933	1853.96167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220074
PEPMASS=325.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETONOGESTREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC
INCHI=InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3
INCHIAUX=GCKFUYQCUCGESZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220074
SCANS=8591
39.023205	140.248428
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53.002098	326.138489
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55.017685	543.721497
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57.034069	88.279305
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81.069572	3192.830078
83.049065	3047.188721
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91.054047	4298.339355
93.069519	2015.598022
93.07444	129.127609
95.049713	467.65744
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103.054832	710.755066
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105.155899	18.554897
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109.065063	6420.015625
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115.054344	1523.113281
117.069923	1853.795044
118.077263	85.029884
119.048447	125.084496
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121.100655	387.853271
123.07991	1006.049133
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128.06192	1215.146851
129.070145	1983.828003
131.085587	1259.46521
132.055084	47.609013
133.064941	622.13501
133.101501	885.811829
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137.131256	120.83017
141.069443	1179.301514
143.085571	1336.305176
144.058746	133.227905
145.101288	1338.603271
147.081131	358.937988
147.116287	1498.050293
149.097214	459.357819
149.132355	73.35891
153.07048	770.533203
155.061111	169.914078
155.085617	1382.141357
157.06543	156.58107
157.101685	1259.522461
159.080627	197.917526
159.116455	719.000366
161.097763	145.567719
161.13353	513.54657
163.112564	84.986183
165.070755	364.967651
167.086227	526.149414
169.10202	789.559448
171.080658	73.497406
171.11821	862.983704
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173.132568	208.485138
175.110245	303.921967
175.145187	49.725128
177.125687	136.737137
179.087585	163.087112
181.101791	289.523132
183.118332	683.089539
185.132996	364.664459
187.111572	195.262772
187.145187	111.761726
193.099945	102.759132
195.118118	561.693115
197.132401	1048.555542
199.110306	192.529526
199.148865	538.353088
202.131042	48.77663
208.124374	98.905327
209.097549	60.542786
209.132568	278.139526
209.138428	10.862935
211.15007	299.477173
213.127563	26.970694
215.144257	357.327576
221.133926	140.225601
223.118439	69.724594
223.147308	264.325531
225.127106	67.374092
225.165604	46.470409
229.1595	101.213264
237.126328	138.889542
237.162918	111.203018
239.178848	378.899139
245.135208	72.549072
250.129791	92.201187
254.139511	79.327065
257.18927	729.20874
279.17157	91.521736
307.206726	193.652649
325.216858	475.899017
325.228149	24.952103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220075
PEPMASS=456.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04457845 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nnccc1)N1CCC(=Cc2cc(Oc3ncc(C(F)(F)F)cc3)ccc2)CC1
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INCHIAUX=BATCTBJIJJEPHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220075
SCANS=8592
42.03492	333.29422
44.049305	171.203049
51.022987	96.983002
52.018074	576.77063
55.053841	282.297516
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72.043777	118.121117
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82.064766	3318.878174
82.070602	145.214249
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89.038643	50.332306
91.053513	234.041702
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96.080032	161.962646
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103.053482	158.753693
115.054184	3159.828125
122.034599	41224.988281
122.04879	265.167419
122.052742	76.538124
123.031654	459.741211
127.053749	2080.922363
127.065735	70.451485
128.03125	137.508774
128.061844	4003.385986
129.058258	141.053604
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140.061981	856.94873
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142.07756	10791.138672
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153.069458	2752.668945
154.063995	446.89563
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161.046768	135.711349
164.031555	510.808746
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170.057693	88.170715
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183.068665	72.276703
183.091904	480.665924
198.089478	676.373291
198.093643	82.102715
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234.073166	125.371597
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252.062195	620.403992
266.07901	534.677551
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280.05661	257.328949
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286.084808	64.411148
290.079742	1590.569336
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292.094971	502.662323
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298.104523	168.550873
303.087952	72.714317
304.095337	6110.763184
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306.123383	97.570976
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315.131561	703.058594
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318.073608	75.326187
318.099121	156.245544
318.110321	4632.115234
319.073517	92.14505
319.10791	134.324509
331.106567	118.744972
332.090118	250.14827
333.121094	14481.90918
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335.121979	77.793297
335.136658	13764.09668
335.156372	124.853539
336.152802	58.561337
336.169617	53.302963
337.136597	48.178204
340.122437	139.804794
340.12796	52.838512
341.108978	1373.337891
341.131287	64.183495
342.108185	53.997032
343.100159	137.992111
360.128998	553.772583
361.11615	9430.28418
361.138428	82.906937
396.14859	195.754654
438.156372	100.74987
456.162354	618.079224
458.317902	59.724651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220077
PEPMASS=322.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tazofelone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(CC2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H27NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-8,14,20H,9-10H2,1-6H3,(H,19,21)
INCHIAUX=ILMMRHUILQOQGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220077
SCANS=8594
39.023075	217.201538
41.039509	453.260193
57.069767	6212.829102
58.994663	649.209229
73.010826	108.872391
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107.04892	5025.783691
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132.056808	231.500305
147.080582	275.705627
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163.019913	114.602661
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165.037292	559.795288
181.033447	121.177505
182.064819	331.553375
193.029037	110.780167
210.058472	6430.293457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220078
PEPMASS=466.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trelanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2
INCHI=InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)
INCHIAUX=JDLYOFUDIKMYBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220078
SCANS=8595
39.657246	85.0
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43.968979	11.0
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232.090469	2531.917969
233.09816	184.0
233.273239	28.0
234.080368	180.24646
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1111.149292	11.0
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1295.234497	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220079
PEPMASS=441.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefsumide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3cc(NS(C)(=O)=O)ccc3)C2SC1
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INCHIAUX=OFKRKCHCYWQZLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220079
SCANS=8596
68.049843	353.639648
112.021362	105.499176
140.015015	148.432953
158.027222	336.730164
556.033875	10.544426
915.231689	10.544426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220080
PEPMASS=321.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=denbufylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
INCHI=InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
INCHIAUX=HJPRDDKCXVCFOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220080
SCANS=8597
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95.02359	61.034473
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96.043633	107.878487
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108.054939	70.472115
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110.034813	2434.013428
110.046364	51.173527
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111.05497	1765.64624
120.054146	22.894529
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321.191956	4343.110352
321.205353	17.079979
321.213257	46.976192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220081
PEPMASS=559.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220081
SCANS=8598
42.99445	49.0
52.859417	11.0
55.054745	119.0
56.13797	11.0
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107.053444	87.0
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120.04364	102.0
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196.23114	11.0
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250.103622	657.0
276.077881	95.0
276.118408	290.516144
279.136963	99.0
283.171478	91.0
292.14917	695.183594
292.158508	154.816422
294.167633	263.0
302.091644	155.0
305.159515	93.0
319.135681	107.0
319.416321	11.0
324.140991	92.0
327.972443	11.0
330.994385	11.0
336.146179	117.0
343.043213	131.0
362.161652	133.301376
362.166016	93.0
362.191101	104.0
369.179993	50.0
370.980743	29.0
379.912537	12.0
380.170715	926.193359
381.239227	21.0
388.142517	74.0
398.185669	216.0
404.202087	163.0
407.665527	11.0
411.196289	82.0
422.213226	919.283447
422.312225	12.0
423.204742	119.0
424.157196	71.0
425.280365	43.0
440.223236	2282.248291
440.257172	96.0
440.290131	68.0
440.679077	11.0
441.576324	11.0
442.381989	11.0
466.202271	506.418549
484.320038	11.0
506.354462	11.0
517.219666	79.0
582.321167	11.0
725.907349	12.0
840.332703	11.0
1141.678589	11.0
1264.557251	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220082
PEPMASS=588.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tradipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1
INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220082
SCANS=8599
78.03418	126.914429
79.041641	3134.455078
79.04718	106.644127
93.056602	71.100952
94.054817	19.181427
104.051216	161.759155
105.044777	839.038025
112.99501	142.349167
138.994614	1014.506042
140.992157	396.63028
179.068298	105.908333
180.073425	41.980648
181.073151	114.540329
182.082901	451.363098
194.061249	88.093239
203.030853	62.906174
208.032104	32.425495
208.086685	117.104546
209.070068	79.612671
210.077927	72.860146
214.041809	241.918488
216.037476	16.53105
216.043335	70.549728
218.038223	151.362228
220.02916	89.225716
221.068924	75.1101
227.029739	624.739685
228.021469	73.493965
228.081375	525.379822
230.03476	220.032639
232.029922	38.867092
239.075623	47.88929
242.035858	493.857391
243.031937	89.032478
244.032104	190.636017
255.09111	706.147034
256.075409	502.401825
256.091614	76.352356
257.106445	471.941986
258.092438	27.718725
259.084686	51.398647
283.072479	87.343048
283.0867	22585.113281
283.108032	94.116783
284.081848	156.618301
284.111847	60.896595
284.285248	21.223457
284.318268	15.796259
284.486542	10.704709
285.107544	21.594427
286.110779	157.797974
290.058563	156.8367
291.058655	97.691422
291.068665	896.722534
293.042511	125.787209
294.068115	94.453682
297.090302	96.711838
298.097046	6649.275879
298.115295	91.390579
298.133453	55.716179
304.055023	121.042381
305.066711	232.241699
307.064911	173.373993
309.061401	80.533157
318.071594	79.353729
318.954834	96.453789
319.063293	42266.816406
319.084808	406.711304
320.046906	50.827858
320.054169	54.519787
320.336395	27.589895
320.42514	12.343644
320.495789	28.233273
321.048859	185.608261
321.073486	563.698364
321.080688	760.039246
321.093872	32.602386
321.317322	25.982327
321.382935	24.78417
330.065552	80.150772
331.068573	553.021362
332.055969	272.014374
334.062286	110.971611
335.075104	40.061901
343.07193	85.970291
420.091217	396.310272
422.14801	40.318829
448.089661	136.293976
448.107147	60.624977
456.058777	481.456482
466.043457	64.434959
481.051575	562.684448
496.124786	64.608261
497.104736	158.466293
500.079651	43.497166
506.107635	253.347107
522.085266	69.679108
524.115845	138.198563
530.080811	60.810429
531.292603	42.647957
533.089355	153.189301
540.084167	72.172951
542.082764	186.413651
543.085938	114.182747
544.083679	269.631805
560.095947	3267.326904
561.145325	32.056507
588.104553	1861.452515
591.116699	10.474642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220083
PEPMASS=363.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=COUMAPHOS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=S)(OCC)Oc1cc2c(cc1)c(C)c(Cl)c(=O)o2
INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220083
SCANS=8600
23.357155	11.0
38.014984	111.0
38.575775	11.0
45.718998	11.0
57.592327	11.0
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100.631516	11.0
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145.390945	35.0
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147.045105	71.0
150.018661	193.0
159.042709	90.0
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182.017105	117.0
192.025284	96.0
194.010941	79.0
208.649933	11.0
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211.014969	605.0
225.979355	106.0
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226.907654	21.0
226.992813	3345.474121
227.005585	203.0
254.011047	25.0
273.988922	91.0
274.967285	127.0
288.949432	765.595886
290.936737	153.0
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296.186188	11.0
297.907776	11.0
306.959564	594.038818
308.954712	64.0
334.993011	435.0
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361.235229	63.0
362.220978	42.0
362.246155	153.0
363.025513	114.0
375.632721	11.0
509.582764	11.0
511.28598	11.0
988.20575	11.0
1148.99231	11.0
1234.11499	11.0
1273.777832	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220084
PEPMASS=280.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etamiphylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIAUX=AWKLBIOQCIORSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220084
SCANS=8601
42.034149	906.352051
44.050266	1370.834229
53.998058	78.02449
54.03413	966.67627
56.049183	143.855774
57.045357	81.027054
58.065422	1613.197632
58.071095	97.304253
64.380493	21.149937
66.033638	162.418564
67.029259	290.628601
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69.044693	2255.259033
69.054512	44.294952
70.065491	122.101662
72.081261	1891.428833
74.096252	90.157982
78.033463	245.345871
80.049316	684.103699
81.044716	1231.486084
81.056946	36.600239
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82.065903	129.347122
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86.096436	5655.897461
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92.037209	64.695251
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100.112152	3099.562256
105.045692	546.79895
105.063896	82.055153
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107.047188	65.956512
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111.018723	260.598389
119.049622	130.378387
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120.054512	1216.483398
120.06356	43.456837
121.039688	533.55896
122.071297	3639.859131
122.079849	80.502815
123.055176	859.229614
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127.050308	75.283638
134.070938	2320.058838
134.076797	294.33139
135.064911	52.868515
136.086395	1360.579346
146.072815	181.052689
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148.051056	132.753693
150.065598	1370.234619
152.044708	545.828552
153.079834	53.08181
163.09758	2271.52417
175.060379	200.952881
181.070786	74.276596
192.061996	153.4263
207.087509	28596.486328
208.080963	127.715111
208.192764	21.340918
208.663544	27.12471
278.161133	71.165771
279.164032	53.244247
280.176544	2506.307861
281.174866	329.405518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220085
PEPMASS=296.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carvotroline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1
INCHI=InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2
INCHIAUX=PMXOASNGMJAYTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220085
SCANS=8602
42.034737	218.115356
77.038559	478.763824
78.033646	700.617981
79.054352	482.643372
80.049103	136.273422
93.056892	63.326488
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104.051392	17.302273
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108.0811	347.000702
115.053856	186.113586
118.065666	147.982788
119.048767	54.399929
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133.075851	83.625221
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135.870514	13.377466
145.064163	53.082275
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155.060059	57.13736
161.062943	209.628601
162.071396	3651.349365
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173.051529	57.664742
174.063293	33.794201
174.070984	1985.680542
203.096146	162.924377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220086
PEPMASS=312.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nalorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
INCHIAUX=UIQMVEYFGZJHCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220086
SCANS=8603
41.03894	463.285156
42.034061	174.872849
53.03801	121.158737
55.017967	862.530396
56.050282	456.681915
68.048523	100.888901
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81.033386	1306.269043
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147.043915	589.30365
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150.055862	680.737915
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160.053513	132.841187
162.054138	796.126221
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183.081116	888.098328
184.051407	385.586792
185.059418	1430.92395
187.075256	650.523193
190.078171	228.110825
191.085815	277.018921
193.064285	255.936691
193.101227	240.841034
195.116669	100.0
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198.068115	307.831299
199.074768	703.648376
201.07756	681.370544
201.091446	1690.015381
207.080704	123.031654
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211.075302	1297.476196
219.078384	244.237885
221.098557	147.1745
224.082199	105.857086
227.071152	460.618591
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227.986664	11.888897
228.102692	91.698425
229.085693	2010.17688
229.11972	65.968269
237.079865	41.396774
237.090652	485.174194
252.102112	316.983795
256.13382	67.666771
270.111908	1580.120605
294.148315	689.76123
312.159485	15252.381836
312.180542	55.999924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220087
PEPMASS=415.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulbenicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)
INCHIAUX=JETQIUPBHQNHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220087
SCANS=8604
71.049095	221.921646
87.026093	766.951904
114.037369	6960.018555
142.032242	412.013855
160.042664	4058.971924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220088
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropivacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220088
SCANS=8605
39.024075	285.790527
41.039318	1372.535156
41.047569	89.581696
42.033848	394.569611
43.054657	1582.850708
55.054325	1118.724121
56.020187	77.980934
56.040173	71.583588
56.049858	8354.310547
67.053963	903.571533
68.048782	139.883026
70.064949	955.855103
72.081451	202.251129
77.039009	111.676414
79.053535	97.270187
82.065308	513.607849
84.080956	36139.03125
84.091309	215.268295
84.346695	72.369995
84.352364	26.282263
84.812103	68.352829
85.096298	111.776222
98.096443	10563.177734
99.010979	30.829624
105.069679	185.521317
107.07206	285.295624
122.098412	190.700562
124.111313	350.329987
126.066978	25.211699
126.104034	154.523209
126.113815	70.705658
126.127678	103496.625
126.141708	1089.092773
126.453537	50.053398
126.460464	32.547359
126.68869	91.525101
126.951317	35.900188
127.23613	11.070566
127.314095	49.953587
127.487129	36.759056
132.078995	151.08075
150.091217	466.224365
275.2117	466.17926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220089
PEPMASS=355.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iclaprim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1
INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220089
SCANS=8606
43.02964	444.414154
53.040123	115.203941
54.036007	132.838058
60.056164	917.873901
67.055367	208.573318
68.023911	65.424942
68.035416	103.403511
68.997017	168.611328
77.038239	341.846283
79.0289	67.910378
79.054924	457.138916
81.044609	2148.782471
81.054871	58.822216
82.064453	133.932251
85.049911	100.574532
91.053711	253.66687
92.048798	91.498543
94.043167	111.439064
103.056328	86.047813
105.046089	118.752037
107.048752	141.487518
109.076302	140.916
110.058495	1125.667725
115.055695	285.653442
117.069229	136.51741
123.066193	4507.041992
125.081291	191.537476
127.054047	203.892456
131.086014	112.20961
133.074677	126.081512
135.065125	229.521027
137.081665	295.535767
139.041183	129.525253
141.070374	617.228271
142.064209	61.472153
145.062195	140.563049
147.066223	224.940826
148.073776	360.578339
151.098419	52.256493
152.061417	359.049805
153.070755	785.491821
155.048676	179.705933
155.085617	369.22937
157.070038	110.997742
159.072052	59.321346
160.03746	100.979088
161.083145	157.541367
163.098495	706.869019
165.070175	237.278412
167.072495	276.342072
169.063461	458.101288
173.072205	240.745285
174.089951	285.877502
178.06459	66.958298
181.053085	151.424286
181.062576	288.591553
182.071548	296.68924
183.06868	71.493729
184.087921	619.58728
187.074951	148.862457
189.109467	126.177788
190.084503	55.339676
191.067261	61.153454
195.081207	267.310394
197.057861	121.224594
198.066727	461.74408
199.096893	64.428444
201.064819	60.478764
201.090515	105.302559
201.112381	246.366562
204.080017	176.141083
211.095871	72.368805
213.090073	1167.104004
215.071259	539.513367
217.118759	108.959793
218.083405	63.181129
220.078461	175.657089
223.074188	106.156982
226.086868	189.526703
229.086029	100.047798
229.109512	101.958351
230.092453	674.203796
232.07457	130.640305
232.083893	76.077469
236.108261	190.128738
239.08194	71.46666
242.073715	125.373329
242.081802	455.470154
243.099899	104.896461
245.117325	1527.288818
249.077011	74.737732
250.081772	134.060852
252.103317	123.601044
252.127151	113.638779
254.081985	290.916626
254.095047	94.444572
255.087097	876.962036
257.066528	63.137032
257.09375	271.608917
257.103638	117.503525
258.071625	158.215652
261.105194	79.232376
262.105743	264.609039
263.096466	417.842896
265.107147	294.582733
266.160919	62.71978
267.087952	391.329651
271.083313	403.482788
273.098267	1538.420288
274.108917	154.795807
275.113922	167.631897
276.087158	96.467728
279.091187	123.576805
279.123718	293.263641
280.09845	278.034485
281.103485	724.694824
285.097687	715.710999
287.112793	810.626221
293.140656	138.452026
294.144592	410.268188
295.092957	93.165573
295.115417	161.115128
296.130737	521.436707
297.133911	760.784546
299.11319	368.429688
305.115265	95.102852
307.114594	128.11821
307.122467	192.378494
308.105011	62.197659
309.138489	122.685745
311.115417	349.558868
311.149719	470.288086
313.123627	181.127823
313.155853	522.507812
321.13324	437.310852
322.141846	951.069214
322.154602	100.569748
323.136902	127.554039
324.126862	70.41803
325.129028	2723.856689
338.150482	57.197689
339.134247	303.208191
339.145264	2734.453613
340.178101	101.388435
355.16571	157.980103
355.176544	5733.71875
355.197327	127.363266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220090
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220090
SCANS=8607
53.039486	403.133759
65.037933	95.914757
80.048454	320.739105
104.049606	234.112259
108.044662	371.299377
118.063896	709.348511
125.071114	239.070679
129.046143	87.68087
132.081268	130.951157
133.088898	293.59668
134.06131	192.0
144.070206	101.248444
145.075806	2175.051758
146.06105	116.107079
146.071609	88.716217
149.070663	597.188171
151.050446	182.817062
155.059448	430.271332
157.07634	127.603958
158.045486	231.855484
159.092804	256.185028
160.038834	910.537415
162.080734	80.141365
173.070892	12264.99707
173.089798	113.510391
175.086975	3942.271973
188.096542	449.750122
201.065918	16317.96875
201.078827	154.436218
201.102203	117.127861
203.11908	144.495834
217.991241	30.7869
218.068054	50.354469
218.077057	91.695427
218.092392	29993.429688
219.108337	72.970886
229.098038	639.316101
246.12381	1075.698608
274.097076	224.305618
276.077515	256.866974
290.090698	1476.571411
302.092255	616.171997
304.073181	1738.275146
306.123962	872.707947
317.113129	60.446987
318.087158	102.397087
319.095123	623.513489
332.102539	658.2948
334.118683	23767.095703
334.135437	215.900208
336.170868	252.070679
349.129211	657.66217
362.150452	625.412415
379.176178	1806.108154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220092
PEPMASS=342.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coluracetam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1
INCHI=InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
INCHIAUX=PSPGQHXMUKWNDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220092
SCANS=8609
37.007874	62.851795
39.023838	103.189644
41.039349	334.04129
43.019058	41.500858
43.055149	434.362
67.055077	71.679451
68.049889	1007.911194
69.033791	3899.229248
69.549004	15.726289
70.0653	13522.738281
70.07106	88.285492
70.076897	54.760288
70.250145	10.149239
71.061287	99.377998
79.054932	47.768269
80.050308	151.626633
81.03566	33.130955
94.066177	111.441887
95.04895	95.470543
96.080009	41.451324
97.791191	14.41378
97.82531	23.810305
98.020103	27.969881
98.043678	46.168587
98.049324	57.54491
98.059898	31756.185547
98.072227	456.014221
98.742973	10.852128
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107.048569	13.606989
118.064896	142.01442
121.102173	21.878105
122.06144	38.123493
125.071419	49.379791
126.054268	1168.769165
134.097427	33.292809
144.080246	172.701508
145.072891	65.475975
157.075607	56.393101
165.103714	97.656273
171.090439	68.610313
172.075043	36.41692
172.108536	169.234543
172.455719	26.991245
174.112656	21.103914
175.086578	45.037254
176.094879	73.554352
176.107605	23.216852
177.101898	472.607117
184.097	59.033665
188.096725	66.808632
189.101257	454.290924
189.110428	32.243191
189.13356	29.382183
190.084503	41.141678
190.121857	107.834145
199.124054	233.198639
201.10376	277.640015
215.115524	90.059792
217.031265	37.375439
217.11261	21.030605
217.133301	45707.457031
217.144547	71.069878
217.151718	477.735687
217.568817	28.988838
217.864624	19.085745
217.904938	17.13522
218.117432	3211.607666
218.191513	10.151948
218.247971	22.334633
218.34845	14.750551
218.384613	11.243555
218.62645	10.063772
219.134262	13.980021
219.475937	11.824226
219.485168	21.762302
229.134293	1515.684692
229.149094	23.078377
239.118103	169.967194
243.114059	287.458832
298.194824	95.789047
299.194489	106.185028
324.172089	52.842327
342.168518	42.0532
342.18158	7409.148438
342.193695	43.730492
342.207855	49.019855
342.225677	19.309046
343.17218	87.708565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220093
PEPMASS=277.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mebhydrolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCc2c(C1)c1ccccc1n2Cc1ccccc1
INCHI=InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
INCHIAUX=FQQIIPAOSKSOJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220093
SCANS=8610
42.03437	388.011383
44.050228	9952.97168
44.058105	48.262177
48.685764	67.730972
65.039001	3578.357178
65.04628	173.868439
65.758682	18.967686
91.020828	80.239105
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91.661064	16.093781
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92.01815	16.766926
92.034264	45.713478
92.112663	18.12451
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103.053329	90.29734
116.063438	90.048157
117.055893	152.123764
117.070518	162.013351
118.066048	78.112106
129.067551	139.153503
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143.07196	622.64209
156.081665	388.358765
157.08194	104.628311
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217.090286	76.866829
218.097061	341.588928
219.105515	428.113342
234.127625	14297.712891
234.143661	110.030579
234.472336	14.547205
235.774612	10.786619
248.137039	103.762634
248.144241	270.224243
249.143677	51.644691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220094
PEPMASS=531.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220094
SCANS=8611
191.078842	29.752331
403.147217	48.276703
433.141602	23.281116
487.206238	727.987793
487.2117	64.520264
487.233459	48.24823
531.197205	1232.407471
531.230591	31.645082
533.195496	309.56958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220095
PEPMASS=509.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220095
SCANS=8612
56.050446	39.10136
68.04921	93.723656
70.053795	37.887127
70.065308	6820.373047
70.071564	23.101648
71.077522	14.594615
82.029312	99.622192
83.012642	120.165497
90.042015	41.019577
100.039062	203.909851
100.075447	62.140781
102.090118	95.277908
126.007515	40.958817
128.033875	469.861206
128.04361	22.041019
128.070068	719.62793
146.082214	464.793365
153.112015	26.331661
154.00502	8472.120117
154.013718	82.977081
154.019165	96.523621
155.001801	42.995941
156.001953	1202.388916
156.0177	53.806053
156.064041	299.166382
174.075912	854.745911
174.089127	16.559994
225.126282	19.49259
239.093948	1394.234131
239.09938	16.338697
243.133804	3030.361328
267.087982	627.591187
267.094147	19.137686
269.08197	16.580982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220096
PEPMASS=309.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gestrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC
INCHI=InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3
INCHIAUX=BJJXHLWLUDYTGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220096
SCANS=8613
41.038437	74.911545
53.002762	107.689598
55.05423	88.663185
65.038383	46.92902
67.054573	115.489052
77.038971	151.296356
79.054535	427.609863
81.033295	114.004128
81.070221	138.928741
83.050758	146.947433
91.053642	546.903564
92.060875	77.524773
95.086258	35.126053
102.046555	67.636177
105.069244	395.942047
107.049538	686.961731
107.085197	78.841148
115.053749	350.212067
117.069565	190.03891
119.051704	31.151569
119.085381	160.655899
121.065216	141.416702
127.053291	59.861198
128.061203	182.061783
129.055069	32.994766
129.069824	351.086945
131.046753	59.802998
131.083954	173.056793
133.063828	375.556458
133.101547	46.563049
135.079529	241.840057
141.070251	490.974884
143.085342	154.422073
144.055588	49.909798
145.058624	57.682632
145.066055	68.992035
145.102127	80.089577
152.062424	157.490662
155.08461	160.065002
157.06427	199.209152
157.101624	46.888786
159.079254	199.832474
165.068939	173.821381
167.085037	223.469162
169.100372	234.635757
171.081497	79.351547
171.115585	38.125648
173.094864	94.886154
173.101196	71.922997
178.077942	178.785751
179.089111	59.772621
181.10257	168.664047
182.07309	49.517914
183.081436	86.370628
183.116043	109.700111
185.094223	163.862732
188.121857	41.719883
190.07843	55.891304
191.085648	122.465836
193.101517	290.59024
195.080261	80.73304
197.096329	195.700256
197.131577	82.540321
199.110565	593.815857
200.120728	102.367683
203.084412	86.006035
205.102325	74.629875
207.115845	109.328346
209.098404	66.615463
211.148361	28.439987
212.119904	97.659981
218.106674	32.538742
219.117279	149.213196
221.098007	146.205261
221.132706	216.961945
226.137512	161.487854
228.151199	592.574829
229.092743	39.949326
233.096451	57.446911
234.102356	164.371643
234.139648	68.512909
236.378662	23.371332
237.127075	214.955231
238.09967	40.337982
239.142761	428.146759
240.105988	19.274698
241.158157	855.913513
241.164017	42.072903
244.123444	41.306362
248.119431	22.326128
249.129196	31.641731
251.148438	55.430126
252.11409	56.002113
261.124817	68.429031
262.135437	423.379974
263.135468	36.99231
265.157135	40.114426
266.129364	74.527397
267.135925	87.507195
267.171936	52.150349
276.149811	60.811443
279.138489	21.341738
281.149597	31.311285
291.168945	85.422401
291.177917	294.034729
309.183685	615.04541
309.190735	75.726738
309.204376	44.312233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220097
PEPMASS=313.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ethisterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
INCHIAUX=CHNXZKVNWQUJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220097
SCANS=8614
41.03891	119.57869
43.018299	158.908386
43.022263	33.957657
53.038845	18.841221
55.019535	127.366821
55.055069	90.514328
55.06057	66.758965
65.039406	126.7798
67.054276	340.709503
69.070534	184.035431
77.03891	79.837746
79.054428	879.63562
81.03405	126.260246
81.07019	817.261353
83.049316	336.445343
91.054604	601.391968
93.069359	187.423416
95.049774	91.256073
95.085999	367.041504
97.064651	4309.360352
98.275864	10.034643
105.069832	261.426697
107.0858	61.460835
109.064674	4080.977051
109.072426	199.645813
111.079659	11.660357
115.05381	132.208588
117.06987	181.528824
119.084862	177.711166
121.063515	93.60775
123.081039	631.334961
128.062775	47.073616
129.069275	212.889389
131.085571	77.289375
133.102493	70.082146
135.118149	70.757004
141.069672	106.191605
143.085922	136.082794
145.099991	190.998184
147.079391	42.73793
147.118347	27.296684
157.099182	101.279449
159.117874	71.210487
163.145111	13.213296
169.102798	131.951004
171.112946	57.02681
183.116791	77.734924
185.131805	154.137726
195.115067	26.888075
195.121292	24.482119
199.14827	43.354645
201.160934	37.004425
211.152939	48.563419
227.179092	73.944031
295.206421	43.494904
313.215912	34.788651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220098
PEPMASS=573.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Refametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1
INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220098
SCANS=8615
69.069489	280.158936
97.065269	297.004578
115.078056	67.20536
173.052734	80.389793
233.052368	110.933929
247.067398	276.042908
248.075134	547.692383
252.051697	1100.91687
266.066986	94.328316
267.073486	546.709717
268.082031	798.667114
358.945343	431.067352
361.943054	84.646172
373.972412	5561.317383
373.993591	126.826019
393.886627	59.779594
393.978088	19037.71875
393.99939	42.89209
595.968506	10.451276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220099
PEPMASS=594.998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Refametinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1
INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220099
SCANS=8616
21.25411	11.0
33.589924	11.0
37.787758	11.0
63.3605	20.0
71.720543	11.0
90.167244	11.0
95.868126	11.0
105.374924	11.0
126.336113	11.0
127.766518	11.0
146.531342	11.0
148.086823	11.0
153.852737	11.0
165.318878	11.0
177.088364	11.0
184.786423	11.0
194.676544	11.0
203.032608	371.0
209.41745	11.0
231.910309	11.0
249.212814	11.0
251.987518	11.0
265.052307	107.0
265.062531	81.0
266.068207	159.0
270.919464	11.0
271.209076	11.0
288.048737	147.0
306.370667	11.0
312.826141	11.0
316.984497	11.0
319.371399	11.0
335.501495	11.0
414.958801	148.691086
414.982178	76.0
415.055756	12.0
426.343384	11.0
462.600067	11.0
477.294556	11.0
503.305511	11.0
535.473145	11.0
569.266541	11.0
595.102295	87.0
612.19635	11.0
668.247803	11.0
768.421448	11.0
778.783081	11.0
791.174377	11.0
797.513123	11.0
805.035339	11.0
811.321899	11.0
949.470886	11.0
953.346436	11.0
957.015991	11.0
1001.89917	11.0
1121.70752	11.0
1147.289307	11.0
1220.316528	11.0
1235.329102	13.0
1263.507446	11.0
1292.071289	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220100
PEPMASS=538.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220100
SCANS=8617
247.207245	38.046768
293.170044	27.430647
538.063049	54.752396
538.076294	72.314697
540.063965	21.726025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220101
PEPMASS=516.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220101
SCANS=8618
33.933849	62.625656
105.626579	11.249888
112.998924	70.375771
121.058037	116.751358
125.09462	140.250244
125.725601	11.750022
140.991394	3194.748291
178.068146	8284.746094
214.038925	115.87635
230.029999	992.38501
242.030319	1537.541138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220102
PEPMASS=312.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nalorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
INCHIAUX=UIQMVEYFGZJHCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220102
SCANS=8619
39.023354	375.719147
41.03904	481.233429
42.033958	116.028481
44.049435	139.489883
54.033562	105.569054
55.017883	817.824951
55.02494	140.987915
55.055103	195.048538
56.049641	817.096924
57.033413	514.419434
67.053787	157.731781
68.049339	239.815704
69.033318	221.302872
70.065277	1174.369751
71.048996	107.703178
77.037872	384.287476
79.053482	497.679565
81.033409	1735.855225
81.070946	120.377098
82.065796	614.835327
83.049934	256.153046
84.080826	664.812012
91.05407	888.99408
92.049728	91.618759
93.05806	194.677322
93.070595	234.817703
95.04911	138.938995
95.072716	177.929825
96.07856	123.777496
98.060776	113.787361
103.053291	356.132202
104.049576	1134.719971
104.059418	147.963409
105.070435	258.722137
107.049049	581.879028
110.059715	472.82016
115.054039	892.529358
117.057175	132.892059
117.069748	1104.688721
119.074432	135.737259
120.044655	196.746918
120.081322	443.197327
121.064003	323.799622
123.043983	1101.378174
127.054062	715.173462
127.060692	187.506134
128.061371	1152.260498
131.049576	361.789154
131.086685	195.415741
132.044846	2206.150879
134.060181	273.192963
135.044769	291.814545
140.062469	137.851456
141.069946	832.507751
143.049789	197.48024
143.084991	215.579468
144.056458	544.113708
145.051361	88.286003
145.064484	1510.352051
146.060806	290.671387
147.044281	2084.976318
147.05188	98.06057
148.075958	3536.990723
149.060303	179.5793
150.055069	2256.472168
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152.061813	1099.788574
153.069778	3950.437256
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156.079086	111.405464
157.064682	2621.997559
159.081299	233.422134
160.051361	566.780151
162.054657	1116.318237
163.066025	148.648911
164.065216	241.79007
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165.070221	2572.186523
168.056747	320.691315
169.064346	371.072449
171.044342	764.389832
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176.068832	117.901642
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181.101303	205.07251
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183.080597	2231.391846
184.045105	128.762939
184.051529	354.010376
185.060013	3100.417725
186.055542	263.961823
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191.085541	980.617432
193.06485	614.77948
193.102982	155.722488
194.062653	116.823486
197.059753	507.061951
197.096344	152.392471
199.075745	953.241699
200.069382	550.593018
201.078674	1803.535278
201.090515	4757.062012
207.080917	121.263557
209.059631	2297.061035
209.095932	568.13501
211.075104	2673.715088
213.089737	157.003525
214.085968	231.335831
214.094879	100.079681
215.071579	111.401375
216.077255	93.670609
219.081528	713.53595
221.097076	324.214661
222.068359	102.004349
224.081863	321.651337
225.089508	418.723816
226.062653	109.968109
227.07103	2623.671387
227.105408	277.703186
229.086441	3559.942383
231.114914	143.234207
235.078445	185.941925
237.091537	855.406555
239.106979	568.521729
241.087067	116.021461
242.094803	109.454803
242.11525	187.354431
243.088806	209.831757
243.093719	106.084984
251.10231	144.209824
252.100891	681.421204
253.110672	709.778748
255.102188	340.192108
269.115997	141.177368
270.112976	4568.01709
271.128357	90.827164
277.125366	88.553696
277.140594	101.516205
294.150482	1098.16394
310.14093	102.678757
312.159943	37627.296875
312.182495	190.414154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220103
PEPMASS=466.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trelanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2
INCHI=InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)
INCHIAUX=JDLYOFUDIKMYBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220103
SCANS=8620
20.788059	62.0
30.424925	92.0
40.14539	86.0
42.033958	85.0
52.073471	90.0
55.053753	124.0
56.049854	585.0
59.546875	12.0
63.740108	71.0
65.039009	206.0
66.149918	132.0
67.041763	397.0
70.065216	68.0
71.018936	35.0
80.049263	1465.0
82.042046	51.0
82.053421	141.0
82.064896	6586.805176
82.073341	90.0
82.077614	117.0
83.061699	366.0
86.910599	96.0
117.58065	11.0
126.856133	94.0
134.005264	555.0
150.035522	32.0
150.925629	118.0
151.03186	6147.29834
151.04335	111.0
151.642319	22.0
151.72937	12.0
152.014694	260.0
160.021271	136.0
163.03331	159.0
174.597824	92.0
174.963272	58.0
174.977814	11.0
175.021439	104.0
175.033371	1378.667114
176.030182	207.0
176.906891	13.0
176.977921	145.0
177.048523	17573.255859
177.060562	499.006989
177.743713	36.0
177.994827	108.0
178.036728	96.0
178.074219	56.0
178.376389	58.0
178.838165	25.0
179.042755	308.0
180.159592	27.0
186.035583	63.0
188.038361	160.0
189.051056	42.0
190.052216	104.0
191.053848	74.0
193.392502	97.0
201.04744	371.971375
202.06694	77.0
203.064178	3629.031006
203.603638	31.0
205.05896	314.0
207.336288	47.0
215.06218	77.0
217.068375	99.0
220.091629	73.0
222.833267	11.0
230.060455	13.0
231.953445	26.0
232.01564	34.0
232.03717	142.0
232.061096	53.0
232.080231	117.0
232.089996	38001.707031
232.113419	343.312775
232.309982	22.0
232.362656	21.0
232.369843	23.0
232.796188	12.0
232.935196	26.0
233.028702	27.0
233.105423	118.0
233.124603	33.0
233.198959	12.0
233.21814	45.0
233.232529	24.0
233.297302	52.0
233.321289	26.0
233.393265	27.0
233.402863	32.0
233.518051	26.0
233.527649	23.0
233.570862	12.0
233.582855	26.0
233.801346	24.0
233.851776	44.0
234.104034	34.0
234.164124	45.0
234.380478	21.0
234.411728	33.0
235.032547	52.0
236.281448	31.0
237.095749	36.0
245.399384	11.0
284.118469	70.0
297.737	48.0
298.900757	38.0
466.169952	2131.103516
466.2341	55.0
466.268036	91.0
468.855865	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220104
PEPMASS=275.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropivacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220104
SCANS=8621
39.022587	28.666893
41.038727	321.186646
43.053959	145.988892
43.056629	138.164047
55.054111	228.919174
56.049416	2526.309814
65.037964	64.573059
67.053825	297.754425
69.057213	72.371452
70.065338	274.823151
82.064941	147.490814
84.080429	9927.148438
84.087692	156.216263
84.094971	45.60321
84.164459	25.842966
98.096252	2541.161865
98.108635	27.629221
107.074005	147.738617
124.112152	70.705956
126.107513	15.602173
126.115982	54.100479
126.127754	31233.533203
126.13652	33.808121
126.142006	225.253036
126.951675	13.228595
126.994148	13.110064
127.160271	10.893432
150.092239	147.378754
275.213379	130.104706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220105
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL421533 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Cc2c(cc(OCCCNc3ccccn3)cc2)CN(CC(F)(F)F)C1=O
INCHI=InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
INCHIAUX=PVDGZHKJXXVONO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220105
SCANS=8622
50.015366	45.255295
51.023003	173.427673
67.041908	143.165283
78.03363	1563.182373
78.03936	73.029747
79.041496	309.436127
79.051285	47.76741
80.049881	722.622803
88.845428	33.001549
91.055298	135.772522
92.049019	120.619492
93.045128	83.062096
93.057266	618.793396
94.052002	1443.150391
94.064774	109.435036
95.05217	44.820599
95.060425	4801.891602
96.044617	147.902832
105.043777	148.262711
105.069588	117.413475
106.007629	74.902
106.062614	58.031361
106.900055	78.346916
107.060257	21768.515625
107.072952	103.801445
108.02874	50.219799
108.056862	104.118431
108.080017	30.205969
109.072624	135.479645
112.037567	139.35701
115.055779	98.971107
116.049889	96.929604
117.057671	68.822906
117.069084	39.821106
118.064819	83.888878
119.049843	69.524719
119.059479	368.245392
119.085831	58.263653
120.080635	1326.969727
121.064507	162.41803
121.075912	429.067719
128.062042	96.374985
129.069244	82.177994
130.077469	56.100124
131.085938	205.321243
132.065384	35.647511
133.065475	83.997276
133.076141	1515.374146
134.059601	52.323795
135.001953	78.104591
135.091568	18575.755859
135.104874	40.480625
135.113068	72.49192
137.092514	48.949425
143.049164	34.711689
144.055618	52.676765
145.065323	204.854935
147.060028	91.566917
147.080185	687.381287
147.090942	24.395607
148.094482	47.797485
149.109756	94.464401
157.061462	42.919514
157.102676	65.809288
158.074722	74.786125
159.080643	4346.433594
161.098007	111.665375
171.081528	83.018326
177.072449	43.773628
185.096619	217.530258
187.112183	150.612137
213.08931	289.709656
231.066849	45.078842
241.088455	404.676453
253.135757	50.879639
259.096527	839.194092
295.143311	44.677959
300.083008	429.519287
312.083649	72.754372
314.09964	35.960201
318.112274	33.166294
325.151123	78.864967
325.160156	78.67363
326.100128	98.669418
340.116577	1070.007935
341.122437	77.244278
341.146057	24.680708
352.165131	76.76976
353.15036	3497.69751
353.163452	87.649857
353.173157	47.68372
353.188873	48.226791
355.162079	35.551872
358.126404	74.897301
364.165649	300.629791
392.161133	293.836761
393.169983	37.890362
406.137329	91.604416
406.173096	1118.162598
412.163635	94.015686
414.16098	121.854431
414.168823	30.217257
432.173828	192.684235
434.169434	4041.260986
435.14386	30.585512
436.157776	64.759674
451.155365	37.476536
451.7146	28.154306
452.094391	41.192661
452.179504	19566.703125
452.197021	86.981056
452.20752	44.815331
453.207489	93.414848
453.229492	26.988686
454.167053	54.993504
454.191223	172.397705
534.714783	35.092037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220106
PEPMASS=272.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUPRANOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC(O)CNC(C)(C)C)c(Cl)cc1
INCHI=InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
INCHIAUX=HQIRNZOQPUAHHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220106
SCANS=8623
41.037952	12.0
46.000942	89.0
55.047924	116.0
56.049603	1065.0
57.070286	1595.859131
60.151962	110.0
65.04071	122.0
74.05999	509.0
77.037857	89.0
89.03862	199.0
91.053886	1064.637573
93.068954	91.0
99.000053	82.0
102.050163	124.0
106.498856	37.0
113.013992	32.0
114.972565	26.0
118.076759	252.0
119.048126	114.0
121.085739	133.0
121.101288	39.0
125.015549	604.0
125.020973	203.997681
126.9039	111.0
127.010078	108.0
127.030457	223.0
137.014511	140.0
141.008667	96.0
153.046219	344.0
155.026093	576.0
162.094162	101.0
169.041763	258.0
171.036331	87.0
181.040741	570.0
181.058762	34.0
198.068268	93.0
215.986771	12.0
216.079819	620.016907
216.09758	24.0
272.141083	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220107
PEPMASS=342.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coluracetam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1
INCHI=InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
INCHIAUX=PSPGQHXMUKWNDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220107
SCANS=8624
38.015137	54.782066
39.022835	246.201736
41.038563	335.59082
43.053993	196.571259
68.049522	770.126953
69.033661	2904.370361
70.059959	53.317848
70.065163	10955.333008
70.074669	67.443611
79.054199	209.238388
80.048851	45.940708
94.064926	86.392685
98.05986	22531.291016
98.065079	33.714691
98.071152	236.489883
98.808495	35.530659
106.066338	28.877834
126.054588	1037.237793
147.088455	86.824677
150.129303	31.213114
156.0784	55.662369
157.106827	42.078331
158.094727	69.398102
171.088745	183.508041
173.109558	93.123146
174.078857	318.558411
177.102737	404.422821
187.087708	31.780462
189.098633	149.071579
189.104263	31.300383
190.105789	30.874929
190.12117	103.50264
199.121567	142.727997
201.101639	179.774078
202.108154	255.303696
215.116852	28.77635
215.125473	30.287806
217.133301	30806.0625
217.151672	60.597446
218.112839	28.447735
218.117737	2105.938965
218.148621	17.040119
218.254745	13.81591
218.294388	27.670547
218.588242	32.753563
218.751007	12.681635
218.786942	22.174988
229.133835	1057.685791
239.116837	212.388519
243.11412	62.86758
244.116745	91.772331
297.158966	60.221596
298.187866	112.942963
299.191345	116.880341
342.181427	6005.181152
342.194702	42.1637
342.206085	50.293949
343.17395	13.68433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220108
PEPMASS=321.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=denbufylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
INCHI=InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
INCHIAUX=HJPRDDKCXVCFOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220108
SCANS=8625
55.029499	114.489876
55.054092	37.605587
57.033756	594.658997
57.039482	70.126045
57.069271	63.918327
69.044861	178.85994
84.044167	678.225708
86.060005	163.748398
95.048523	87.677078
96.031219	57.55117
96.045181	153.037369
96.058395	116.061806
110.034714	807.779907
111.05513	583.39856
111.060043	26.693853
121.038673	144.217041
122.072197	100.66745
123.042984	127.133621
135.031342	120.499329
136.013016	261.9823
138.065598	180.738815
142.061646	34.038185
152.08223	117.715034
153.040726	1053.865356
154.029831	30.414351
164.045578	55.553776
166.048096	131.6147
166.061569	1570.64502
180.073608	22.060104
192.041519	250.217407
194.129211	240.970337
204.113846	43.439297
209.066605	2956.443115
209.1035	153.460907
222.112411	56.272297
222.124191	179.506088
265.119385	59.36517
265.129272	2967.072754
265.167328	62.19088
279.185211	46.550232
321.191711	1831.136475
322.191101	131.898544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220109
PEPMASS=573.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Refametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1
INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220109
SCANS=8626
69.070221	249.855377
233.053741	220.745071
248.073456	292.041718
252.04924	544.754517
266.067139	285.062439
268.082581	373.867279
358.944702	193.9785
373.973297	3044.512207
393.97934	10340.667969
394.004272	92.371078
396.613281	41.413216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220110
PEPMASS=559.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220110
SCANS=8627
92.050529	84.0
238.107712	102.0
250.096329	53.0
292.147949	140.0
292.156281	66.0
320.143616	70.0
344.178375	108.0
362.146698	183.419861
362.159393	76.580147
370.230438	150.0
378.22403	89.0
380.172241	151.0
398.172485	82.0
405.201385	77.0
422.214569	35.0
440.223419	692.711121
633.414917	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220111
PEPMASS=588.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tradipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1
INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220111
SCANS=8628
78.033592	80.0
79.041412	670.0
80.051262	121.0
80.696144	91.0
93.031082	107.0
95.084328	108.0
105.043564	395.0
107.062019	102.0
140.986664	149.0
163.075424	62.0
167.066086	197.0
178.087036	86.0
185.889938	83.0
186.087006	126.0
186.108429	43.0
194.072357	112.0
200.435989	43.0
209.065399	65.0
210.881531	36.0
214.038437	103.0
216.037552	96.0
227.026031	102.0
233.038284	71.0
237.892059	113.0
243.040665	70.0
255.082672	102.0
255.09111	96.0
256.072876	23.0
261.761566	11.0
273.194	62.0
281.095337	116.0
282.075745	82.0
283.072693	283.0
283.086609	3292.464355
283.123932	55.0
284.10788	204.0
284.136993	89.0
284.926483	39.0
285.5047	68.0
291.067383	101.0
292.089172	117.0
293.064362	80.0
298.097839	1156.608154
300.829041	23.0
301.158722	23.0
306.073761	93.0
318.801758	69.0
319.063599	6253.783203
319.090668	82.0
319.099091	94.0
319.115906	150.0
320.052246	211.731705
321.018188	53.0
321.060364	2759.831543
321.108246	95.0
322.040466	110.0
322.078094	163.0
322.333679	26.0
322.361877	22.0
322.931732	11.0
323.115204	45.0
323.168854	39.0
323.349579	14.0
323.569916	15.0
326.372864	66.0
328.911591	20.0
331.054199	15.0
331.077057	140.0
335.153259	75.0
339.028809	80.0
344.073486	91.0
347.145111	91.0
351.068573	105.0
404.319794	46.0
420.100159	59.0
421.098694	77.0
456.06546	81.0
456.102356	99.0
456.30365	70.0
458.053253	75.0
466.027252	105.0
481.054626	123.0
482.157593	77.0
483.044312	159.0
498.106567	75.0
506.098877	49.0
507.102814	87.0
511.56897	51.0
524.113647	60.0
529.296936	93.0
533.090515	78.0
542.086975	213.0
542.739807	116.0
543.055359	165.0
544.087158	101.0
559.088623	82.0
560.095154	349.0
561.099365	613.730774
561.147888	74.0
562.093872	686.0
562.123047	89.0
563.565063	82.0
565.89032	25.0
571.643677	39.0
588.092651	169.947266
588.098511	91.052734
588.10675	225.0
588.255127	68.0
589.295532	79.0
590.094421	380.811096
591.085022	75.0
817.349304	11.0
992.650818	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220112
PEPMASS=280.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etamiphylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3
INCHIAUX=AWKLBIOQCIORSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220112
SCANS=8629
41.03896	108.86969
42.033936	824.030029
44.049435	1267.519775
44.052624	138.75769
52.018066	133.550034
54.03381	958.3526
56.049534	216.221588
57.044846	124.627121
58.06543	1703.738281
66.033722	610.780579
67.029091	430.952454
67.041969	71.48983
68.049477	1484.665527
69.044701	2134.209717
70.065216	118.632362
71.060623	100.018013
71.073212	92.366837
72.080475	2282.341553
74.097542	173.022156
77.038536	94.253174
78.033531	509.761475
79.029327	87.426071
80.049683	662.377808
81.044685	2058.641602
82.065529	85.094841
83.060356	667.801147
83.06739	79.277695
86.096313	7759.666504
86.108398	179.022354
92.048615	207.203125
93.007278	67.680016
93.044632	1687.478882
94.028358	68.258934
94.039909	793.903015
95.02388	77.260605
95.060059	6709.689941
95.068588	64.97876
96.057495	178.840515
97.043053	63.530109
99.091156	38.079342
100.112228	3585.893555
105.043861	240.502411
106.039345	191.246826
107.060867	1044.709229
108.031364	152.633652
108.055023	1272.755005
108.064796	131.271805
108.073586	68.799965
109.039482	173.642624
109.076637	349.633026
109.089928	15.994138
110.071205	1257.235718
110.082176	96.061066
111.018509	173.805267
111.055428	45.712093
117.044052	45.298988
119.061157	422.639099
120.056396	1442.346069
121.039078	244.28775
121.052269	166.59639
122.010414	19.245024
122.047386	719.200623
122.07122	4460.579102
123.054886	1615.94043
123.067535	179.648941
123.495552	18.807608
132.054886	239.436478
134.06076	62.827862
134.071457	2552.440674
134.078568	92.545013
134.638657	30.975546
135.053421	41.536568
135.081802	116.574806
136.086456	1522.077271
137.082687	258.279816
146.072769	200.249435
147.066223	506.49588
148.051971	55.436245
148.074448	1024.508301
149.056488	83.110252
150.06633	2049.383057
152.044388	442.579254
163.097885	3144.824951
164.094498	80.365974
175.060928	204.069
181.069351	91.054588
192.062439	52.741673
207.046906	22.202322
207.087585	34418.65625
207.106903	126.804909
207.951874	41.90004
208.079727	44.831024
208.494171	15.29543
208.850357	33.202469
208.909897	45.840496
209.042664	28.488958
209.380203	20.150845
278.161285	124.356331
280.177063	3535.422363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220113
PEPMASS=296.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carvotroline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1
INCHI=InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2
INCHIAUX=PMXOASNGMJAYTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220113
SCANS=8630
77.037476	110.616074
78.033234	227.039001
79.05397	216.174973
80.049637	81.724205
94.06543	226.121231
106.064827	5375.953125
106.07753	45.287552
108.080795	161.244385
118.064819	39.24369
135.04715	67.884239
135.091614	1689.08252
142.067062	44.521862
146.041733	44.871071
147.059891	77.011856
161.067078	25.98785
162.072372	1275.320068
174.071167	536.412659
203.09845	42.178593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220114
PEPMASS=379.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220114
SCANS=8631
81.032791	85.161957
91.053604	123.052711
104.048599	119.320152
117.057358	87.724457
118.065834	300.612
128.050583	59.00338
133.092224	56.210453
144.068802	69.330826
145.075867	1159.287476
146.059555	91.364044
149.072937	129.559143
158.047455	124.915733
159.09082	179.610229
160.039062	469.052734
160.059799	71.253487
173.071091	6058.946777
173.082474	111.629959
175.086975	2366.209717
188.094345	184.46373
201.065674	7978.591797
201.076416	166.856857
217.082245	74.051826
218.092239	13844.669922
218.104279	166.390488
219.090439	651.380127
219.110626	15.284144
219.253632	35.482922
246.122391	566.418884
255.367126	20.924599
274.099976	227.417206
276.07428	82.113335
290.093201	570.068665
291.087189	63.233665
291.100098	232.445877
302.091339	303.573395
304.073029	707.177612
306.124817	580.683228
319.089966	34.554504
332.104309	169.32254
334.119263	11944.801758
334.143982	207.989624
347.125366	39.754444
349.128357	421.285522
379.176636	741.455505
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220115
PEPMASS=509.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220115
SCANS=8632
70.049438	11.586158
70.065117	6596.202148
70.074768	43.72744
72.043945	117.788551
82.029831	26.4998
100.039047	160.79187
100.077919	40.863842
102.089905	103.204666
126.00795	102.866615
128.025055	42.740494
128.034302	371.428192
128.070267	828.901794
146.081345	431.611023
154.005173	8497.667969
154.017075	79.149094
154.026291	40.544434
156.002594	1145.890503
156.009186	105.538055
156.065125	345.396088
174.075943	825.296448
197.093124	163.94429
197.129379	32.845238
239.093689	947.87616
241.090805	189.052612
243.134262	3164.00293
243.147522	41.290421
267.091309	565.206787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220116
PEPMASS=531.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220116
SCANS=8633
149.071884	75.481331
265.115753	94.09079
487.20636	755.600098
531.179443	78.633537
531.197876	1247.611816
533.201355	298.50174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220117
PEPMASS=309.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gestrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC
INCHI=InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3
INCHIAUX=BJJXHLWLUDYTGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220117
SCANS=8634
51.908131	11.0
77.037857	198.0
105.06926	64.0
107.049019	160.0
108.983299	11.0
114.043167	124.0
117.069695	313.0
119.085831	96.0
122.940285	11.0
128.06366	114.0
131.049042	96.0
131.086075	186.0
133.103088	102.0
142.071854	116.0
153.069138	123.0
157.064774	86.0
159.080948	117.0
166.08287	208.0
169.104889	84.0
174.100113	88.0
179.086075	244.0
193.095566	28.0
197.094681	101.0
205.101181	51.0
213.0905	140.0
223.112335	79.0
228.150558	161.0
235.11441	68.0
239.143677	103.0
241.160049	205.0
262.127594	64.0
281.158539	75.0
310.187103	90.0
326.82132	11.0
1049.252563	11.0
1054.978638	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220118
PEPMASS=313.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ethisterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
INCHIAUX=CHNXZKVNWQUJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220118
SCANS=8635
43.018208	60.971996
69.069923	151.907928
77.039459	133.1987
79.054138	509.160095
81.033699	33.551346
81.069725	568.035461
83.049416	145.976151
91.054283	361.401703
93.070282	40.793236
95.086823	104.591698
97.064575	1735.765747
103.054916	48.011726
105.06929	77.399696
107.082146	16.381935
109.064781	1391.966919
115.053886	51.28418
117.070267	79.712975
121.101288	74.950661
123.080238	167.896362
128.064743	55.531544
129.069595	101.462158
131.085709	133.302612
143.085526	63.008739
145.100082	88.334206
153.071167	43.83646
159.117691	93.754204
171.117386	113.378471
187.147598	72.680336
223.152222	51.267414
235.147263	33.844635
238.169342	13.413767
313.214355	97.904579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220119
PEPMASS=538.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220119
SCANS=8636
26.594654	11.0
71.049385	118.0
97.104271	113.0
121.064995	48.0
123.043053	129.0
139.075714	94.0
149.195999	11.0
171.077408	11.0
185.079254	87.0
191.064697	149.0
235.133682	82.0
236.17041	74.0
267.117279	67.0
321.206757	12.0
405.267792	55.0
407.233643	92.0
428.719666	105.0
463.288361	77.0
477.067017	52.0
480.338409	27.0
537.341736	71.0
538.059143	93.0
538.078552	433.0
539.108887	54.0
563.550171	11.0
595.338745	106.0
1106.12793	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220120
PEPMASS=516.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220120
SCANS=8637
53.03759	161.819763
55.054226	227.714508
67.054298	98.334885
75.984955	87.510475
82.065796	450.473236
84.080551	268.946045
97.010696	5956.09375
98.060631	101.824409
110.999283	527.778381
112.021759	151.30928
113.003975	52.428497
118.065758	145.812775
120.055702	3726.990234
124.021729	2181.135498
131.074203	106.42617
134.059387	295.618561
138.994476	13048.72168
139.0056	374.873932
140.991135	1349.043213
141.978271	104.906387
146.096588	143.899399
146.955948	482.782013
168.02121	180.723816
175.983383	1108.427734
178.06839	7008.992188
180.062943	273.735443
186.035583	127.950607
191.11644	109.325577
230.030563	1735.35437
242.030365	2338.020264
242.918243	35.667442
250.00766	292.320404
266.004181	873.782043
297.116608	173.243607
297.972809	96.918022
313.971436	323.236603
333.082703	163.388931
342.997284	194.61293
397.044891	284.909485
516.092468	57.831394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220121
PEPMASS=312.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nalorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
INCHIAUX=UIQMVEYFGZJHCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220121
SCANS=8638
37.007893	95.408646
41.039177	618.845215
42.034969	115.342644
53.039906	166.459351
55.018593	882.271362
56.05064	314.461884
57.034237	372.954254
67.04393	157.62941
67.05455	341.469482
68.050423	482.708069
69.034851	330.190308
70.065247	1229.525146
77.038498	327.771637
80.050262	363.492249
81.03347	1806.532593
82.064751	313.413605
84.080399	706.170776
91.054901	540.95697
93.055801	63.03553
94.066048	94.969528
95.072449	223.461884
98.062019	62.096466
104.049187	633.471375
105.07029	342.340027
106.065498	211.289307
107.0495	461.987244
110.061363	164.647232
115.054253	759.225037
117.059204	103.68782
117.069847	888.139465
120.080032	379.416229
123.043869	374.322296
127.053688	708.697266
131.050018	156.38324
132.044403	1476.46814
134.06134	134.421295
140.062927	136.512711
141.070084	532.969177
144.057022	414.304596
145.064911	914.016357
145.077347	92.378174
147.044281	1374.186035
148.075912	1832.851196
150.056015	1200.781738
150.091095	107.246178
152.060562	597.136475
152.074036	62.302055
153.069901	2131.0625
154.07901	338.690338
155.048767	99.134529
155.060089	190.807068
155.085342	1119.040527
157.063934	1568.449341
158.073318	278.271484
158.095612	97.182709
160.046738	88.548233
161.058914	333.581238
162.054459	929.895813
165.069839	2086.279541
166.084396	112.608078
168.057922	254.231003
169.061172	280.018768
171.041702	263.012665
171.079849	466.963562
173.060913	1346.989014
173.095276	251.92894
178.077744	239.807068
181.064514	1861.566772
181.076691	85.720825
183.079788	1071.256226
184.051346	622.79895
184.078262	252.660599
185.059586	2507.924072
190.078049	108.098999
190.122635	143.581238
191.086166	430.840057
193.064743	754.829346
193.099243	276.771637
197.060654	123.38324
198.066177	468.428162
199.07489	947.465515
199.111038	110.375648
200.065994	175.015182
201.077698	826.388306
201.091064	2809.952393
207.081299	219.177643
209.059006	1474.329102
209.095093	448.99649
211.075714	1768.001587
215.068207	160.738541
216.100876	72.548233
219.081268	226.313675
221.096237	260.377014
224.075729	166.934006
224.104492	102.829941
225.090729	132.677704
226.060715	196.36731
227.070389	1409.244507
229.085968	2143.993408
231.117081	76.10659
234.093109	52.720821
236.080078	88.350235
237.094406	239.91684
238.093826	242.844696
242.119293	209.786713
243.092209	98.520294
252.103622	778.526489
255.101288	99.421295
270.11261	2679.619629
294.149689	466.903625
312.159485	22871.679688
312.993988	41.342648
313.328003	25.345177
313.622284	15.137058
314.73468	19.274117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220122
PEPMASS=296.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carvotroline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(cc1)[nH]c1c2CN(CCc2ccncc2)CC1
INCHI=InChI=1S/C18H18FN3/c19-14-1-2-17-15(11-14)16-12-22(10-6-18(16)21-17)9-5-13-3-7-20-8-4-13/h1-4,7-8,11,21H,5-6,9-10,12H2
INCHIAUX=PMXOASNGMJAYTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220122
SCANS=8639
56.05014	200.437408
77.039124	295.321411
78.034569	557.604614
79.055199	835.322876
80.050827	147.504105
94.065147	582.846313
106.065674	12293.709961
106.074814	139.087479
115.053352	234.952637
135.092285	3082.975342
146.052109	89.717735
154.063904	108.388596
162.071579	3621.99707
174.071472	1614.819824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220123
PEPMASS=466.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trelanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cn1c(=O)cc(CCN2CCN(c3c4ccsc4ccn3)CC2)c2c1cc(F)cc2
INCHI=InChI=1S/C24H24FN5O2S/c25-17-1-2-18-16(13-23(32)30(15-22(26)31)20(18)14-17)4-7-28-8-10-29(11-9-28)24-19-5-12-33-21(19)3-6-27-24/h1-3,5-6,12-14H,4,7-11,15H2,(H2,26,31)
INCHIAUX=JDLYOFUDIKMYBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220123
SCANS=8640
47.365875	140.0
56.048702	90.0
65.039368	81.0
80.049446	358.0
82.065033	1529.0
82.08033	30.0
82.901978	39.0
83.061768	199.0
100.988167	77.0
111.042274	85.0
114.425713	43.0
117.056503	136.0
134.008072	214.0
144.066711	22.0
150.037231	107.0
151.033234	1432.155029
151.520279	41.0
162.465942	91.0
163.028946	86.0
175.033249	961.041077
176.837723	76.0
177.048615	6325.354492
177.067535	79.0
178.047867	440.110474
178.850525	22.0
179.022797	21.0
179.042191	218.0
180.366028	12.0
181.61055	26.0
189.582504	104.0
192.053635	60.0
192.622147	48.0
201.05011	91.0
203.065384	1298.565796
204.034119	25.0
204.925735	63.0
232.090866	11542.71582
232.116226	36.0
232.135361	32.0
233.03598	73.0
233.086517	402.014008
233.45575	31.0
233.688583	26.0
233.784637	25.0
234.190659	54.0
246.093811	24.0
301.971588	88.0
367.296082	53.0
466.169708	512.022705
479.830353	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220124
PEPMASS=452.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL421533 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1Cc2c(cc(OCCCNc3ccccn3)cc2)CN(CC(F)(F)F)C1=O
INCHI=InChI=1S/C22H24F3N3O4/c23-22(24,25)14-28-13-17-11-18(32-9-3-8-27-19-4-1-2-7-26-19)6-5-15(17)10-16(21(28)31)12-20(29)30/h1-2,4-7,11,16H,3,8-10,12-14H2,(H,26,27)(H,29,30)
INCHIAUX=PVDGZHKJXXVONO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220124
SCANS=8641
39.023869	64.680168
41.039509	134.464722
50.015457	74.76458
51.02351	132.31604
55.01889	99.869789
67.041779	140.657669
78.033936	2683.416992
80.04982	1216.946533
80.057762	96.949989
91.053879	222.913727
92.048737	118.835396
93.057167	790.596436
94.052834	2225.255371
94.060616	29.82214
94.065987	50.152271
95.048843	72.809975
95.060677	8078.726074
95.067337	33.535103
95.073349	43.422607
96.052025	72.895218
96.074562	48.991222
105.044022	143.652924
105.072128	39.68541
106.065636	112.179771
106.071838	84.53231
107.048782	122.891632
107.060402	31400.533203
107.072739	459.923706
107.590065	27.095495
108.057541	327.85672
108.066841	2441.909424
108.081787	30.906248
108.245506	32.93568
115.054604	136.321869
116.049194	180.538986
116.061821	163.329803
119.059647	365.926849
119.0858	167.333405
120.08078	1612.269409
121.066368	87.15847
126.016747	43.109703
128.060471	68.446045
129.068497	150.362595
131.050629	62.956348
131.088043	251.003159
132.056229	58.40527
133.063309	82.045425
133.076004	2322.131592
135.081528	149.974777
135.091888	25348.029297
135.102386	193.745132
135.108139	28.276619
135.116318	35.615349
135.173996	88.396912
136.103104	74.184441
136.11145	83.883972
142.07428	82.00853
143.085434	89.110252
144.057266	122.870125
145.064484	333.076874
147.080688	707.981445
147.090973	144.747513
147.098541	33.928814
149.110138	63.588547
157.101288	127.486938
158.072601	47.103172
159.080612	6508.242676
159.092697	51.084858
161.058899	51.91642
161.07692	38.145306
161.095581	224.33374
167.084503	50.03791
169.06337	33.77507
169.078033	71.027405
175.074066	89.997963
185.096619	300.36972
187.112228	134.54776
200.073166	40.725689
201.090195	93.328362
213.092529	655.544678
214.987701	51.067371
241.086868	403.307526
241.110077	31.793526
253.134338	76.664864
259.097046	1400.167969
282.170837	36.688175
300.084595	640.949829
307.145172	52.26973
312.089355	62.42527
325.15686	225.788925
326.100647	65.356689
336.171661	52.720058
340.100464	74.728462
340.115662	1602.499023
341.111908	51.297203
352.16275	129.793808
353.149902	5446.416992
353.167267	96.842514
364.167725	210.99028
366.16272	126.041664
392.153656	81.677582
392.158752	463.238586
406.172485	1337.526855
412.167633	135.61261
414.180481	85.501678
415.166351	53.407104
416.159668	82.929497
432.173859	84.421738
433.177979	115.421791
434.168976	6019.167969
435.186035	67.007256
450.162689	44.12381
451.166901	65.395668
452.127289	36.768753
452.1521	90.691818
452.17981	29299.763672
452.203278	159.774582
453.141571	43.719776
453.589722	36.351547
454.142151	28.031567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220125
PEPMASS=342.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Coluracetam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c2c(NC(=O)CN3CCCC3=O)c3c(CCCC3)nc2o1
INCHI=InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)
INCHIAUX=PSPGQHXMUKWNDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220125
SCANS=8642
39.02356	127.832657
41.039959	240.966675
43.054623	201.466492
67.055603	18.732895
68.049789	540.327637
69.034164	1702.22998
70.065376	6221.085938
70.070023	145.966553
77.039124	66.834267
80.050407	218.193771
93.069962	61.02755
95.047821	35.517292
98.060181	14069.81543
98.068489	175.901459
98.939461	15.483027
103.052002	20.321688
123.09639	45.314442
126.054436	528.844727
130.066452	38.831123
134.061844	30.91209
144.078751	16.863739
150.089172	41.962387
163.087112	42.358566
172.075226	37.227818
172.112885	107.310547
175.085999	122.318413
176.105728	57.384415
177.10144	113.082642
177.1082	79.704613
188.093979	35.598297
189.101242	185.751846
190.122726	38.824154
200.109192	38.043056
202.107483	94.446701
217.039032	10.278738
217.133331	18440.425781
217.152252	43.730583
218.117233	1303.37561
229.133911	864.258179
239.118622	114.414398
244.118744	43.101261
298.188721	72.420677
342.181671	2969.203613
343.17215	29.732838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220126
PEPMASS=588.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tradipitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1Cl)c1c(-c2c(-c3ccncc3)n(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)nccc1
INCHI=InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
INCHIAUX=CAVRKWRKTNINFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220126
SCANS=8643
79.042168	3108.056641
79.050995	79.408485
104.051849	176.17659
105.045135	1503.060425
107.060219	77.931213
110.999657	79.682724
120.046059	88.189934
127.01873	70.778839
138.995056	2153.582764
139.006393	113.7173
140.990906	710.152161
179.07222	240.811066
181.075714	96.52668
182.082901	474.878357
194.073517	124.107101
195.066315	258.791687
195.075089	46.210403
209.072769	33.110638
209.08754	34.824055
214.042084	370.69101
216.021423	147.609756
216.034119	73.126358
220.077698	107.479912
221.071396	86.563889
222.061478	61.064701
227.029404	590.986023
228.021118	43.661896
228.079834	753.720642
229.028702	43.170944
230.035034	140.952866
242.035385	544.718323
244.032761	186.154175
253.026825	49.510246
255.091995	552.732788
256.039368	37.912575
256.075531	459.770111
256.097473	577.68335
257.118713	66.739136
271.088745	156.020538
282.080658	162.777588
283.045715	46.598217
283.061768	115.449982
283.086609	28671.154297
283.105652	163.377563
283.793976	37.032379
284.036987	45.144741
284.081726	314.796112
284.164246	37.357891
284.211884	37.027798
285.298798	22.119728
285.532288	19.134762
286.024261	21.21389
286.274841	35.229855
291.067841	1629.399902
293.056519	304.945923
293.082336	33.761665
294.061859	63.787605
298.09729	8284.336914
298.115448	98.710449
304.054962	197.66188
305.061768	190.25029
305.07135	191.137894
306.064209	112.717262
307.063599	154.85643
307.073883	42.871582
318.070953	200.881653
318.085358	56.565327
319.029144	159.34053
319.06311	62197.578125
319.085693	879.933105
319.988281	49.768616
320.217468	14.173427
320.230774	71.588127
320.681519	33.777569
320.699615	36.313206
320.869141	13.556957
321.045868	165.480865
321.075134	1595.001831
321.102692	30.378513
321.255646	50.246384
321.540894	13.094922
321.704254	12.906461
321.725983	25.259714
322.083649	355.536469
323.06189	97.305428
330.052002	30.420227
330.061584	95.822769
331.066315	497.825348
332.053223	108.593765
332.060577	190.615753
332.071869	520.53125
333.051941	51.633965
334.060242	44.572556
343.068726	159.228027
346.076935	67.103882
349.085663	78.440811
416.049469	48.83992
420.09668	275.562988
421.099945	807.077698
456.057953	651.077026
464.365143	40.062412
481.051453	819.633972
483.047363	191.774841
506.109802	767.90448
524.12146	43.942436
525.121643	64.680031
533.07373	95.62899
534.092712	78.395851
535.078186	89.312111
535.097778	46.610394
540.084351	69.298531
542.083862	503.560059
544.063232	62.61573
559.085083	62.778423
560.095215	4511.93457
588.102478	3047.532959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220127
PEPMASS=363.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=COUMAPHOS [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=S)(OCC)Oc1cc2c(cc1)c(C)c(Cl)c(=O)o2
INCHI=InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
INCHIAUX=BXNANOICGRISHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220127
SCANS=8644
80.974205	92.502464
80.978447	104.50209
91.054466	201.963196
96.951065	1177.100342
103.055557	250.436813
115.054802	455.970032
119.048279	231.45047
131.048676	643.114624
137.01535	75.98558
147.026291	506.874359
149.016052	143.026566
163.020874	158.509293
164.027847	328.571899
191.014038	183.401184
210.006622	87.997726
211.016006	1416.728271
224.975769	139.522202
226.992523	6911.750977
272.969635	176.475906
288.949829	1317.115723
290.945068	146.157272
305.21167	101.991653
306.959015	1008.495361
308.957367	251.014801
334.990662	303.07663
336.988647	148.522202
363.021332	175.044022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220128
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropivacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220128
SCANS=8645
39.024597	151.118088
41.039429	251.480255
42.034824	64.666222
43.05534	466.155853
55.054562	290.010864
56.049969	3181.734619
56.629272	35.619675
67.054398	269.616028
69.070366	105.159668
70.065125	41.566719
82.064819	175.763123
84.080818	11246.549805
84.723724	22.972027
85.077362	96.674545
98.096458	2272.004639
107.07666	146.868347
126.127998	37389.460938
126.141899	332.959442
126.852417	48.502316
127.046394	37.768833
127.159058	10.295988
127.189713	25.638634
127.248039	40.76664
275.214203	117.918831
276.212097	58.261612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220129
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Finerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ncc(C)c2c1C(c1c(OC)cc(C#N)cc1)C(C(N)=O)=C(C)N2
INCHI=InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)
INCHIAUX=BTBHLEZXCOBLCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220129
SCANS=8646
53.04031	95.12632
77.039124	44.426533
80.049156	86.907745
91.055099	33.177708
92.063934	87.101624
102.034134	85.040596
104.048485	124.865555
108.044472	347.251312
108.081573	83.873299
116.047913	117.148788
117.057251	176.723007
120.080566	66.781067
132.067551	70.264488
133.08934	125.916687
142.051056	50.792427
144.066177	122.259193
145.075745	1615.496582
145.08284	99.232803
146.059952	60.452183
149.071274	163.108002
151.05278	71.397591
157.076401	176.738129
158.047974	80.549126
159.089493	95.747688
160.038773	797.418701
160.06311	222.290573
160.100006	193.342316
172.065338	117.24559
173.063705	19.345568
173.070923	9099.546875
175.086594	3232.876953
175.100876	207.990509
175.111145	67.786766
177.102585	124.118385
188.084213	86.518738
188.094421	520.010071
191.08194	14.666453
200.082916	152.39946
201.065811	12038.358398
201.079254	156.11087
201.101334	70.579437
202.39949	11.515702
203.100784	39.670444
203.118439	101.081779
218.080856	45.876598
218.092621	23226.919922
218.110107	213.571091
219.16803	20.975414
229.096558	148.021286
246.1241	923.080811
263.102264	81.35154
264.091187	51.016228
274.09549	282.188324
290.092773	1183.22583
301.08847	22.873993
302.092102	237.619339
303.104248	56.398445
304.071442	1445.169189
304.081604	67.621658
304.111023	68.195229
306.124451	796.714172
308.1362	159.269806
318.08548	124.957695
319.096649	363.580719
320.090332	64.232582
330.122192	72.108513
332.104095	424.678833
334.118835	17889.378906
334.138397	168.04007
335.106689	84.108421
335.453705	26.512611
336.521973	27.194735
349.129211	280.404022
351.143066	161.529053
362.149231	288.833893
379.176666	1764.872803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220130
PEPMASS=509.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220130
SCANS=8647
70.065552	8671.916016
70.073372	38.296387
71.061928	55.098637
72.044838	46.144085
82.029114	62.158928
100.039322	401.741943
100.07679	40.18956
102.090591	244.929153
125.108955	82.431076
128.034668	357.329346
128.070938	622.914673
146.080444	418.225342
154.00531	10508.383789
154.018478	105.026482
156.002426	1604.936279
156.014648	35.981857
156.06604	260.214874
174.075928	1243.744019
225.124237	80.600861
239.094666	1408.764038
243.134109	3938.734375
244.132645	113.593231
267.090271	483.626831
269.086853	314.067169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220131
PEPMASS=321.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=denbufylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCCC)c1=O
INCHI=InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
INCHIAUX=HJPRDDKCXVCFOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220131
SCANS=8648
39.02338	29.161901
41.038956	47.732944
43.01828	127.241837
56.049843	111.25013
57.033951	1232.67749
57.036648	36.909794
57.070431	129.290909
67.029366	57.814442
68.050476	98.611267
69.044991	401.35614
69.057426	25.997728
71.023369	41.827583
80.049881	40.412064
81.044296	41.833145
82.029114	34.827007
82.041321	39.210155
82.053116	84.980377
82.065132	55.947186
83.023575	69.43911
83.060791	257.623932
84.044449	1126.141602
86.061081	203.455994
93.045685	158.16893
95.02446	39.985344
95.047943	58.081463
95.060852	184.241028
96.044586	238.154312
96.055496	113.993599
108.057259	99.055862
109.028122	70.929504
109.041046	38.011681
110.035019	1527.916016
110.044212	108.745926
110.057442	15.941617
110.072281	27.159178
111.018005	60.718716
111.05545	1100.692871
111.06282	58.687202
121.040245	244.221939
121.076881	96.398109
122.034683	69.98999
123.043007	216.292618
123.059357	23.106003
135.030075	228.167389
136.01384	538.394287
136.052063	136.953308
136.084702	24.337578
137.034515	40.957397
138.066772	227.092514
149.035583	137.926483
150.027527	104.581032
152.081619	361.960938
153.041061	1918.977783
153.05484	33.028564
153.059204	14.999538
164.048126	47.367702
164.081451	24.423292
165.03688	46.32502
165.090073	54.368122
166.049622	114.420868
166.061127	3421.15918
166.942535	13.508911
167.067444	82.366592
180.080124	87.773567
191.054901	80.782112
192.03949	280.771332
194.12915	466.595459
204.112473	111.81089
209.056305	61.708702
209.06662	5420.50293
209.088837	10.790575
209.103882	198.797745
210.066971	124.788528
222.112076	103.687607
222.123535	502.795441
265.129364	6395.465332
265.166107	98.73378
266.123474	54.323677
279.180603	52.094379
321.192627	3108.760742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220132
PEPMASS=309.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gestrinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC
INCHI=InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3
INCHIAUX=BJJXHLWLUDYTGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220132
SCANS=8649
53.003506	14.0
55.018749	128.0
55.053703	90.0
82.006355	30.0
83.049339	138.0
91.054039	193.0
107.049995	357.0
117.0718	112.0
120.086952	59.0
130.931992	108.0
135.079803	112.0
155.084717	74.0
157.099915	89.0
159.080078	230.0
162.103806	122.0
167.086639	78.0
170.108887	61.0
173.098282	154.0
178.084686	68.0
179.086472	252.0
181.105042	77.0
183.076035	106.0
185.096176	92.0
194.109436	51.0
198.099136	75.0
199.110977	223.0
211.111954	67.0
212.112671	111.0
219.114136	107.0
222.100082	82.0
228.151581	84.0
234.137772	43.0
238.098129	79.0
241.151764	78.0
241.162476	179.0
252.112396	81.0
258.168335	97.0
262.13028	14.0
262.140442	74.0
276.14328	110.0
309.183899	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220133
PEPMASS=313.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ethisterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
INCHIAUX=CHNXZKVNWQUJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220133
SCANS=8650
41.03965	170.894089
43.018936	320.665985
53.039749	140.877777
55.05468	77.071564
67.054863	403.779633
69.033905	82.284828
69.069824	495.364258
77.038948	433.40274
79.054283	1515.510864
79.061638	93.195145
81.070129	1456.764038
83.049126	512.384033
91.054207	1114.741577
93.070801	341.835754
95.048958	150.715637
95.085732	406.973175
97.064934	6139.495605
97.07711	189.868576
105.069588	367.299408
107.084465	270.65979
108.057083	84.886162
109.064781	4820.734375
115.05323	119.406082
117.07003	144.513779
119.086319	476.042969
121.064857	110.567513
123.080215	519.698303
128.061523	188.773514
131.085205	222.08754
133.101883	150.811371
145.10173	212.031799
185.131729	138.498734
187.147461	82.345108
199.147888	104.330177
227.180695	42.684334
237.165771	132.796097
243.177109	19.002476
313.21524	252.093796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220134
PEPMASS=516.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220134
SCANS=8651
56.050522	160.312729
82.064873	1469.43457
83.08004	133.069778
84.080879	814.907715
85.009544	124.804321
97.010666	13331.50293
97.021523	221.661804
97.064575	81.522049
98.059052	201.376129
98.991219	33.632725
99.006485	194.688858
110.99929	745.793091
112.996361	194.35524
113.005394	205.089783
115.053749	162.987961
120.055801	6413.472168
120.064995	172.002487
123.026108	166.581375
124.021271	4366.836914
130.032974	456.912537
130.06546	213.93158
132.081192	137.406586
133.051331	137.928635
134.059052	332.979492
136.073654	140.101822
137.999786	123.986366
138.99437	25020.591797
139.008179	350.807159
139.775681	30.789091
139.839462	40.520454
140.322769	38.069771
140.99231	3759.654053
141.978302	279.998413
145.052429	64.493179
146.059601	269.951202
146.095963	533.476379
146.956299	636.421509
148.075623	92.013634
149.041061	210.113861
157.974747	112.186829
158.097427	273.129089
160.973404	213.898178
162.0914	522.373657
168.020355	505.801147
175.982773	1873.976196
178.050949	77.81636
178.06813	13833.176758
178.081161	177.210907
179.062729	107.901367
180.064148	240.569336
187.983948	125.368866
189.104309	449.560486
230.03035	2778.04248
230.038605	235.647049
232.025253	141.425003
242.030319	4485.10791
250.009613	264.338409
258.094849	251.224548
266.002899	1394.368164
268.000977	337.894104
297.114288	200.530899
313.964233	364.773438
331.979462	160.848419
333.0867	253.19902
342.995514	612.99115
361.081055	147.986771
397.044464	922.97113
516.093323	194.190018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220135
PEPMASS=538.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL383955 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(S(=O)(=O)N2CCC(n3nnc4ccccc43)CC2)s1)c1ccc(Cl)cc1
INCHI=InChI=1S/C23H22ClN5O3S2/c24-17-7-5-16(6-8-17)23(30)25-15-19-9-10-22(33-19)34(31,32)28-13-11-18(12-14-28)29-21-4-2-1-3-20(21)26-27-29/h1-10,18H,11-15H2,(H,25,30)
INCHIAUX=XLVWDHAXEFKTIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220135
SCANS=8652
97.065422	37.389263
307.189331	30.62936
538.073303	275.954956
539.303528	32.644047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220136
PEPMASS=594.998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Refametinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1
INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220136
SCANS=8653
203.036041	422.165588
205.031418	44.0
266.06601	70.0
288.04834	387.0
288.108795	106.0
373.960144	154.0
414.95285	305.153839
594.998962	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220137
PEPMASS=573.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Refametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(F)c(F)c(Nc2c(F)cc(I)cc2)c1NS(=O)(=O)C1(CC(O)CO)CC1
INCHI=InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3
INCHIAUX=RDSACQWTXKSHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220137
SCANS=8654
41.039963	68.651299
69.069931	226.297333
97.063805	191.988174
115.075264	195.561417
143.041962	110.085068
173.05191	292.318237
247.068802	247.008499
248.075775	596.760742
252.050507	1439.002808
266.066345	445.233154
268.081543	1001.243286
358.950226	361.361023
373.971161	5627.253418
378.95517	104.537491
393.940796	39.751766
393.958588	154.285843
393.97818	20587.4375
394.006622	73.596405
395.815796	21.158998
473.0289	59.20068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220138
PEPMASS=559.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220138
SCANS=8655
43.019226	74.593513
71.01355	79.262794
77.039124	219.47641
79.05336	149.860855
92.050316	98.86467
101.059731	102.327469
107.051437	38.542526
120.044823	78.733635
250.101776	752.84375
252.108414	39.375381
252.119873	82.999557
292.147919	1080.471802
294.167175	159.638947
318.167908	138.5242
362.154663	164.94783
370.129517	66.349251
379.15506	55.559704
380.164215	459.755157
398.172394	196.697937
402.181305	33.79771
404.200378	98.35775
406.143097	57.915257
406.181793	85.989449
422.21286	766.871704
424.155548	61.171772
440.223297	2784.233643
448.195129	63.047081
466.200439	383.615814
468.212738	85.881004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220139
PEPMASS=581.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220139
SCANS=8656
43.018196	107.339325
95.087242	102.195488
488.1922	65.143837
581.24585	460.934937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220140
PEPMASS=296.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIISOPROMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C
INCHI=InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
INCHIAUX=YBJKOPHEJOMRMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220140
SCANS=8657
38.014183	80.096893
39.021824	169.368042
41.037727	797.157898
43.053387	408.545929
44.04858	139.894958
65.03801	782.607788
65.044037	77.205719
72.08065	477.87146
77.234207	35.755741
86.095291	196.030304
86.845291	57.250778
91.037727	33.744297
91.053505	20186.335938
91.064491	165.443298
91.784943	15.247022
92.280296	28.477507
102.127579	129.644775
104.609337	20.778177
105.069992	405.428284
115.054062	3005.175537
115.066353	37.10173
117.069733	5635.945312
117.082413	44.513474
128.064316	73.757057
131.084061	19.288319
133.102341	342.098114
133.118835	28.295624
141.070206	48.169678
151.053665	139.995087
152.061996	1912.525269
165.069275	1642.388184
167.064819	15.161733
167.085403	9705.560547
167.102402	25.182829
169.101791	81.449265
179.086624	52.551651
180.091782	107.248383
193.104996	58.491417
195.116165	1160.048828
209.132751	450.111298
212.142899	2394.563721
252.173447	163.957397
254.031189	22.521799
254.176697	44.260941
254.190292	8583.420898
254.208725	26.604704
255.203308	61.455105
255.418259	31.75181
296.231018	13.893372
296.237305	3381.03125
296.249176	106.629601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220141
PEPMASS=285.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DF-1012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2
INCHI=InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21)
INCHIAUX=STKDYVJHOZZQEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220141
SCANS=8658
41.037601	663.594055
42.031898	179.964325
44.049019	353.492584
55.053226	268.39035
56.050064	179.36615
57.056442	157.424393
63.021885	223.267746
65.038078	798.945068
67.05368	11202.180664
67.063522	110.545593
67.291855	16.804546
68.04866	1490.573853
69.069786	104.38063
70.064262	540.670044
77.037941	1031.817139
79.052437	174.677551
81.056923	375.893494
81.069435	92.951126
82.064644	4425.275879
83.077896	281.308197
90.033508	1672.894165
91.054367	1054.632568
93.069221	1887.44873
95.072777	934.019226
95.085167	1715.515015
96.080826	1232.797974
108.079956	160.801956
109.088524	486.831757
117.04435	7621.966309
122.095657	360.348999
124.087379	81.850708
124.111916	46456.519531
124.124283	346.422729
124.436615	17.388685
124.443619	14.143655
124.922058	11.75383
125.107689	163.848694
125.15818	46.602219
141.138229	6344.452148
141.149307	112.669876
145.039398	43763.03125
145.054169	307.791107
145.724609	30.139755
285.171173	7752.992676
287.280304	14.934345
566.915833	10.378999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220142
PEPMASS=309.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifenazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)
INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220142
SCANS=8659
42.032867	387.672516
43.211582	61.633717
50.014366	571.108398
50.422207	55.015465
51.022179	7662.484375
51.030682	63.896637
51.702641	47.788166
52.029461	91.898865
56.048462	1178.187012
60.001999	61.961414
65.038612	850.261292
65.36158	47.410252
67.017792	189.337326
71.887711	70.410477
77.038414	275.578003
77.15831	43.35424
77.79493	45.312191
77.849792	54.3843
77.946136	103.493347
77.97506	78.96981
77.987518	92.742813
77.995422	108.51265
78.014587	75.188576
78.033669	159925.328125
78.043633	7513.713867
78.085335	66.846832
78.282768	42.69754
78.289406	659.053162
78.294739	672.225525
78.582314	100.637192
78.728447	66.282188
79.03019	483.43692
79.066132	64.324997
80.049484	327.964996
83.060524	900.117737
84.043396	104.111496
90.03347	921.946838
91.053329	270.810486
92.049118	2114.473877
92.055725	94.302177
96.044113	389.641815
104.049271	313.47226
105.043495	247.620209
105.926804	62.896698
105.967499	68.304947
105.982414	63.223667
106.017242	170.138107
106.028625	153890.40625
106.041107	3993.992432
106.327492	377.264435
106.333977	280.814148
107.024529	649.100098
110.058258	43.583755
115.052742	65.757042
116.049698	207.312531
117.043716	144.182846
117.057091	200.914413
118.053032	151.364288
118.06604	560.782776
119.0588	810.745483
120.064781	68.916214
124.039047	98.131767
128.047913	78.788177
130.064865	839.698486
131.060089	1361.89917
131.072891	235.41011
132.043564	217.37735
132.054871	107.024414
132.078995	138.64183
133.039307	178.924591
133.074448	102.842873
134.081284	139.4039
143.060501	520.577332
144.066208	263.28299
144.079819	500.501556
145.075912	905.944153
145.086548	438.975586
147.054626	130.160355
147.091721	82.328201
148.062881	155.942612
148.086823	40.980453
155.061188	56.7981
156.069855	145.639847
157.076279	916.885376
158.047897	149.411942
158.070038	109.360481
159.055542	2180.386475
159.091644	2360.833252
161.071365	190.112274
171.05426	478.781433
172.063263	456.721283
173.069931	562.423096
184.083755	70.391685
185.069153	684.826599
186.072144	63.250515
186.079025	490.154694
187.085617	344.980438
188.087311	152.199799
199.071991	376.437378
200.081528	80.718323
208.083267	119.177917
212.080475	211.171326
220.089142	40.708824
221.093628	83.556671
236.081284	106.578888
247.099655	85.195473
248.119263	190.950958
250.094513	127.310898
262.099457	50.9445
263.096069	104.16407
263.1297	426.300262
264.114594	214.745285
276.099274	854.462646
291.101044	82.273758
291.123077	8868.485352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220143
PEPMASS=370.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz 220-581 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O
INCHI=InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)
INCHIAUX=VBRJFXSFCYEZMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220143
SCANS=8660
117.058105	149.568787
125.015289	599.846985
130.065796	454.788483
165.070465	527.867737
179.085129	1162.440674
189.068237	147.368576
190.077271	77.774124
191.073563	149.822067
191.082214	103.961281
192.091263	127.628326
199.030075	62.330593
206.098114	489.346008
207.09317	116.069511
207.104019	2930.891357
209.09584	90.251534
213.044739	224.598557
215.0634	481.134003
225.047394	2094.613037
227.048737	868.892151
229.044952	84.540039
242.073517	7931.999023
243.057861	93.338814
244.070496	1060.056152
244.090622	345.734039
289.014862	153.548248
297.043732	95.455856
306.045227	4670.09082
307.028229	2614.503662
309.02478	473.808014
324.055206	30587.193359
324.078583	89.443535
325.046631	253.141754
326.133698	17.330595
335.017273	35.292614
1131.350342	10.389117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220144
PEPMASS=392.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz 220-581 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O
INCHI=InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)
INCHIAUX=VBRJFXSFCYEZMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220144
SCANS=8661
21.881807	11.0
33.065765	11.0
36.575527	20.0
39.575542	11.0
74.496826	11.0
76.307968	11.0
79.054291	107.0
79.641899	11.0
82.441338	11.0
95.048286	103.0
97.027641	131.0
101.95105	96.0
125.045303	88.0
133.062653	95.0
137.045212	24.0
139.366119	11.0
158.959564	106.0
160.995743	92.0
174.008682	11.0
190.023987	11.0
190.726105	11.0
199.081894	74.0
203.236282	11.0
222.413849	11.0
237.676575	11.0
273.479706	11.0
289.777374	11.0
292.424896	11.0
318.022827	83.0
331.034424	91.0
347.020721	1020.0
348.032684	79.0
349.017883	181.0
354.816223	11.0
387.644501	49.0
388.712067	11.0
390.758484	11.0
392.038361	409.729401
414.428833	11.0
459.093536	11.0
466.336914	11.0
477.775055	11.0
495.499725	20.0
564.987854	11.0
596.321533	11.0
625.653381	20.0
659.168701	11.0
662.430908	11.0
676.295105	11.0
726.653259	11.0
746.53363	11.0
775.911926	30.0
1000.452393	11.0
1015.210876	20.0
1110.799683	11.0
1111.448853	11.0
1148.786499	11.0
1193.893555	11.0
1224.432739	11.0
1258.89917	11.0
1297.303711	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220145
PEPMASS=412.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siltenzepine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12
INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)
INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220145
SCANS=8662
368.071899	96.623825
412.104095	1466.985107
414.102203	366.489502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220146
PEPMASS=390.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siltenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12
INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)
INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220146
SCANS=8663
41.025772	190.322052
43.016636	209.495377
44.048134	1035.300415
45.03286	6357.692871
54.033478	128.139816
55.996784	20.530445
56.008949	27.420582
56.048733	23092.695312
56.057552	211.567459
56.773926	20.158007
58.06427	520.09491
60.043591	45.997261
68.048981	32.753067
70.028084	113.811897
70.064552	3408.282227
70.072571	48.31176
72.043701	789.23822
72.080353	1943.456299
74.059464	32404.517578
74.069939	387.970642
74.683517	18.730524
75.055756	153.066238
75.07383	27.716183
84.045052	122.630798
85.051285	352.203217
86.059929	825.648804
88.075096	5949.543945
98.059708	11976.064453
98.070168	103.281075
98.839928	10.373532
99.21006	33.028824
99.270081	30.194126
100.030792	60.136093
100.075455	4429.406738
105.033928	154.58638
116.070396	2503.85376
116.080276	117.961151
117.077019	116.366432
118.042984	79.899971
118.052826	57.914658
118.065598	159.242355
118.073425	115.482315
118.086205	140569.328125
118.099365	2265.060791
118.243416	20.264065
118.392975	41.612221
118.400681	258.820465
118.40757	274.782501
118.601624	20.264065
118.643936	30.918949
118.655685	27.563248
118.715195	33.378139
118.752144	29.329048
118.777573	28.660587
119.010483	20.44273
119.04245	43.063339
119.059471	44.823452
119.167465	10.418489
119.198013	50.483921
119.258385	26.903332
119.276909	36.643085
119.310081	23.457348
119.416702	56.003212
119.471237	25.239729
119.579308	17.063826
119.617798	18.281076
119.751381	38.677692
119.770721	20.797998
119.782768	24.112406
129.046036	96.047958
129.078308	5457.991211
129.088699	192.704391
130.027206	120.663406
146.080688	147.762955
164.005264	72.304276
192.066696	108.910942
201.067139	312.263672
205.07811	193.043442
206.080933	107.183434
210.078964	247.477402
215.037369	555.247192
221.070007	126.20237
222.071991	93.27713
222.079605	139.95134
228.017776	144.413666
240.045013	118.505356
241.052505	1545.437256
242.062302	108.554611
243.031708	4689.062012
243.052567	194.008026
245.028488	849.528259
245.047668	1828.906616
255.03035	893.549011
256.029144	56.530113
257.028595	82.177383
257.046906	3762.929199
267.029083	113.743431
273.042419	1771.682983
275.03772	409.569672
283.066925	99.060303
285.034851	262.980255
285.045319	528.290344
286.044922	70.470993
287.047272	139.577698
326.070038	48.364342
327.080902	75.556122
328.074188	110.663475
328.084991	673.074097
330.082214	132.09613
342.099457	98.475098
372.109558	1209.062012
390.121613	2763.025146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220147
PEPMASS=319.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noopept [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1
INCHI=InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)
INCHIAUX=PJNSMUBMSNAEEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220147
SCANS=8664
26.377316	48.637569
65.037926	469.456726
70.051575	79.356445
70.064529	49580.789062
70.074295	754.952393
70.308777	79.369263
70.55542	28.463476
70.656532	43.797279
70.672371	21.369022
70.830101	31.628954
70.929657	50.131359
91.053917	15406.636719
91.063583	93.404541
92.066711	42.01638
188.107346	964.310913
201.121582	216.856461
216.103516	129.100998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220148
PEPMASS=548.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220148
SCANS=8665
237.062546	400.846344
277.099213	355.091858
520.200195	61.962589
548.231018	2398.124512
550.238647	197.539734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220149
PEPMASS=526.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220149
SCANS=8666
42.031914	51.719582
44.049065	168.310715
49.400772	20.251986
56.048634	44.454571
58.022957	56.987488
58.064369	14083.914062
58.073162	92.686798
58.965214	21.914694
68.048347	41.547764
70.064133	128.906128
70.993179	21.989578
82.029724	55.571098
82.064964	352.019348
83.072472	1162.686768
85.075272	2652.436035
86.005646	248.04332
88.001282	18.111145
96.080315	545.72699
98.005081	869.362366
99.091667	45.155334
108.082657	95.095123
113.070335	14549.348633
113.082199	83.183594
113.702705	56.554558
114.037453	52.612846
114.066513	129.454559
118.065041	228.118332
126.037163	164.998596
126.052422	72.028458
127.086571	49.938702
130.065262	1265.572754
132.080811	2449.44751
132.089432	120.342506
138.03801	430.457062
142.066711	85.029556
152.052887	4232.597168
152.063126	127.676071
154.042679	42.73093
154.050247	73.423424
155.072891	39.401905
158.083603	2057.603271
159.091339	5156.63916
159.10498	146.060074
164.050659	167.574814
166.033127	228.603821
166.051331	45.983562
167.063599	214.101257
169.075394	65.455238
170.05957	1135.616211
170.067093	111.67836
170.077423	36.435307
170.097855	36.362717
179.063492	87.612221
181.031113	49.933018
181.06456	39.942585
181.079224	16894.515625
181.092041	122.184326
181.098953	28.600176
181.108276	28.566881
181.215576	25.676401
181.273163	25.291327
182.095337	123.191826
183.074814	571.551758
187.087067	381.737152
192.048569	37.454231
199.122345	661.159363
209.07428	19436.097656
209.0905	213.536819
210.049255	12.247892
211.07074	460.726776
227.118088	284.448395
244.144272	3884.727783
245.141418	80.148285
255.060623	13.207282
255.11615	37395.007812
255.135254	256.702484
255.229156	15.589367
255.580566	35.294586
255.590607	38.038212
255.922165	15.753765
256.129333	48.930767
257.067871	25.249645
257.113159	822.898682
257.128326	48.477779
264.082489	101.989037
272.139587	696.702026
310.124054	221.783844
395.159302	34.081802
396.174347	99.560097
424.165741	437.081085
441.197113	188.801971
441.204346	25.125656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220151
PEPMASS=340.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RG2833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
INCHI=InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
INCHIAUX=VOPDXHFYDJAYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220151
SCANS=8668
65.03801	1049.76001
69.06871	248.193832
70.343124	41.177017
79.052994	126.505981
82.06559	116.039429
90.786781	52.375603
91.045959	132.86821
91.053627	36740.972656
91.06514	451.176147
91.330894	23.754391
91.680458	16.905447
91.714134	47.389183
91.906502	40.036789
92.002464	19.294128
92.048882	691.521179
92.071213	68.22348
92.544388	22.813503
96.080879	285.116058
96.161697	17.632574
109.064148	2674.123779
109.075882	3150.504639
109.091347	59.993458
109.330223	18.395514
114.09024	234.294281
119.014969	131.611481
119.049026	95617.96875
119.061172	4892.674805
119.366318	194.576141
119.373207	123.868568
119.494583	16.197123
119.558357	27.163019
119.732765	17.157845
119.786629	25.938005
119.87262	15.307434
119.897865	16.433224
119.988998	16.658253
119.99688	15.825615
120.156685	29.609192
120.237671	31.630959
120.550484	24.276453
120.832901	22.07918
121.854248	19.280529
131.059998	332.390625
132.068054	635.769348
145.075714	94.345619
187.122803	3113.759521
204.149918	106.948479
205.134369	322.939758
209.10556	256.530762
223.083908	31.819708
223.089935	131.741074
227.11705	145.969803
322.190643	867.794189
322.194824	31.959845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220152
PEPMASS=413.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nizofenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
INCHIAUX=WZGBZLHGOVJDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220152
SCANS=8669
56.049969	62.663834
58.064308	4316.605957
58.074032	25.920485
69.525444	56.16872
72.079933	74.940239
86.040733	46.041306
86.064194	11.992289
86.07515	27.804651
86.08448	81.034454
86.096039	67837.796875
86.107231	985.185181
86.233101	13.965345
86.365623	172.218857
86.371559	124.982468
86.532715	23.526911
86.709419	11.066138
86.723244	12.658696
86.732643	16.867207
86.739365	14.295019
86.767128	16.656561
86.845535	15.153646
86.884819	15.718343
86.924095	12.578671
86.995499	19.178806
87.077316	41.985996
87.093384	98.307266
87.40313	13.96568
87.486343	26.67382
87.930733	17.672132
89.03759	465.977661
90.054535	26.614727
98.999725	130.573486
103.018837	60.989452
103.040207	62.105198
115.041504	265.457703
125.014984	19893.185547
125.025688	277.5289
126.033531	18.076263
126.09687	12.585796
127.012199	3030.433594
127.986641	10.74691
138.993683	43.622684
143.03653	382.355591
189.027039	116.75103
189.033371	94.44426
247.083817	35.80621
294.054871	199.473953
296.052429	29.586418
340.048187	539.963989
342.043304	57.137146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220153
PEPMASS=457.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olaparib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220153
SCANS=8670
83.082573	11.857017
123.07811	42.849632
457.15625	59.434299
457.164001	383.012024
457.171783	92.485039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220154
PEPMASS=435.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olaparib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220154
SCANS=8671
37.005852	66.150826
38.014198	170.334442
39.022224	641.415955
41.037479	1083.237061
56.048634	114.30851
69.033005	9634.380859
69.641312	34.725258
85.074814	276.760437
98.066277	45.559788
125.056587	22.994282
130.027786	370.926941
157.0439	49.449631
171.057312	77.060371
177.067688	103.703583
183.06282	215.581589
195.060287	107.872643
196.065475	84.164177
205.076447	53.679649
206.083847	32.677792
208.055618	127.241631
210.069977	84.66153
225.080582	153.949509
227.061295	63.307564
233.071869	284.911652
239.064453	325.1586
239.075623	28.692785
252.069366	72.075058
253.077682	678.801025
254.09787	33.943542
261.064514	328.846954
281.048584	68.418015
281.060211	124.997231
281.071777	27518.369141
281.092255	175.479874
282.392456	12.124062
283.512634	34.053692
324.11557	773.281799
350.127838	123.601288
367.093689	16.641159
367.156281	14963.511719
367.180298	106.678467
367.926605	34.310619
368.140686	55.081928
368.177368	11.722945
368.421021	25.152065
369.154266	13.850428
408.189148	29.897734
435.18219	337.716248
435.198334	15.047477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220155
PEPMASS=298.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritiozine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
INCHI=InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3
INCHIAUX=MVOUIYUWRXPNKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220155
SCANS=8672
24.457516	11.0
30.578238	11.0
33.788612	11.0
49.815582	11.0
50.491867	11.0
51.127777	11.0
53.495026	11.0
59.989979	246.0
60.766243	11.0
61.008904	39.0
61.907745	11.0
62.935207	11.0
67.40786	11.0
70.909378	112.0
78.045547	276.0
83.007034	11.0
83.990128	95.0
84.021797	104.0
86.005219	3282.156982
87.955345	48.0
94.994705	145.0
100.719421	11.0
106.041542	100.0
106.80468	11.0
108.002663	322.0
118.992645	108.0
120.002182	291.0
121.010605	367.23645
122.023628	97.0
122.711639	56.0
122.990166	97.0
123.005844	85.0
130.031525	704.0
130.231766	60.0
132.031448	131.0
134.986374	107.0
138.012192	71.0
141.330978	11.0
144.438019	88.0
146.980347	11.0
147.995087	86.0
150.012009	786.0
151.767578	12.0
152.009537	80.0
163.994171	188.0
164.57663	11.0
165.957687	11.0
166.007172	460.0
167.01535	763.557739
169.010666	95.0
178.009598	315.0
180.995193	221.0
181.003647	22.0
181.716431	11.0
196.015701	130.0
198.015198	111.0
211.041718	4138.794434
211.05722	37.0
211.200989	64.0
212.666611	70.0
216.689087	11.0
226.877029	11.0
229.972382	11.0
289.104034	11.0
298.109131	265.0
306.403717	11.0
519.229065	11.0
523.532532	11.0
574.765991	11.0
600.732666	11.0
600.886658	11.0
606.335083	20.0
620.697571	11.0
647.430786	11.0
679.648499	11.0
679.746765	11.0
694.617737	11.0
821.843628	11.0
903.16803	11.0
916.945984	11.0
1055.088257	11.0
1061.096191	11.0
1145.67981	11.0
1192.352783	11.0
1209.071167	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220156
PEPMASS=398.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-257516 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl
INCHI=InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
INCHIAUX=ACCULLWIBRVLMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220156
SCANS=8673
24.353537	12.994305
68.048416	114.255585
70.065186	45.472511
83.084839	38.774937
90.033409	45.179436
118.02832	136.422394
126.011375	82.202507
154.004562	104.431496
178.006348	38.346153
178.041183	128.204727
219.032074	633.247009
219.037781	62.999012
219.0439	12.177032
221.025757	42.694477
221.047302	6540.325195
221.058945	122.210304
223.045746	1038.294312
250.066986	51.531208
250.074112	1474.681152
250.088043	14.857882
251.083252	56.120399
252.071167	120.990456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220157
PEPMASS=356.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-770767 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC12CCC(c3nnc4c(Oc5ccccc5Cl)cccn34)(CC1)C2
INCHI=InChI=1S/C19H18ClN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2
INCHIAUX=HNXGIFYHJKEXNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220157
SCANS=8674
55.017349	1040.468384
77.037552	127.696091
82.02829	4072.341797
82.035751	47.803806
93.068741	69.280754
95.049545	33.921333
100.000366	62.696976
108.043541	148.726624
108.060234	44.7015
111.995232	55.672729
128.049973	138.999725
129.05658	710.425415
129.063477	113.868462
130.06543	166.94902
138.010422	337.368988
145.064606	137.932388
151.020233	98.069885
153.022827	58.548283
155.060501	1638.557617
156.045151	74.967148
156.056122	63.00811
156.067825	7730.753418
156.081604	30.552017
157.053604	144.848969
157.078262	189.839569
160.091217	33.4613
162.0112	116.43383
164.026077	192.007294
166.053146	62.309158
183.054977	859.46637
184.049271	55.948101
184.062958	22697.136719
184.076309	199.203918
184.091171	41.981834
185.055374	60.934998
191.037781	122.341316
219.032425	967.787109
246.044159	47.807899
320.139557	64.012138
327.083649	87.015434
338.107208	23.952217
355.972046	23.440998
356.027252	41.563648
356.093323	158.061234
356.116089	51252.777344
356.138885	516.639099
356.509186	35.060894
356.66452	47.133972
356.676544	52.634136
356.806061	20.442621
357.085999	15.789648
357.148651	13.374096
357.27005	15.550791
357.39267	43.980125
357.411346	20.393936
357.543213	13.618497
357.673126	19.082085
357.708984	11.485337
357.945465	13.352442
358.007843	21.456711
358.087128	79.587105
358.267242	24.499943
358.492004	14.488021
358.674377	20.080519
358.87616	24.72751
359.007568	57.88726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220159
PEPMASS=404.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LESINURAD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220159
SCANS=8676
24.240496	34.402153
62.989491	74.436745
105.928238	5065.987793
105.941887	83.566635
107.926178	2008.945557
107.933052	80.936974
107.940475	54.180531
120.939224	25.00721
132.939087	3550.633545
134.937042	1160.065796
151.053818	135.705048
152.061615	864.774231
164.062897	41.297745
165.069214	1332.821899
166.065765	84.737183
167.005096	31.102104
167.084885	2467.598389
167.102158	85.839867
167.109085	89.054108
167.910736	72.762962
168.062485	36.374996
178.07753	189.783783
179.083206	387.51825
179.922424	49.496773
180.080887	390.979523
180.09111	151.888336
181.077438	112.534073
181.099701	475.939545
185.027725	55.521748
191.073318	76.007179
192.080612	529.812683
193.088898	138.057022
194.095337	307.075592
197.041702	118.343063
198.025055	55.902035
198.053375	66.648628
203.073914	120.887871
204.080688	245.13504
205.072754	62.15868
206.082703	193.925827
206.09433	78.950272
207.09169	884.026489
207.105576	108.721901
208.100388	194.825089
210.048828	37.138664
211.031799	20.794544
212.053085	37.507896
216.080688	130.970078
217.092896	90.769341
219.091599	402.14624
221.107498	1362.727051
221.121536	48.564022
222.037277	17.193159
225.061188	1025.069214
236.052841	323.332153
239.062759	373.524414
246.104019	668.230164
250.055679	245.717804
250.069199	342.641907
251.046112	70.580467
251.066635	98.488739
252.071472	284.194885
253.087982	49.296646
258.989075	61.17944
262.056061	56.868763
264.059235	300.079285
272.007416	348.604279
278.074402	1327.410522
279.082245	2278.114746
281.9953	30.112354
287.00351	29.684229
296.003082	107.485275
298.005463	84.260307
309.999664	26.723932
312.014282	143.923676
314.030487	109.03212
315.946777	51.268932
315.955444	61.720428
316.959259	251.431351
318.958557	86.77533
318.97583	58.97718
325.021118	270.29007
326.008514	51.062469
327.021118	96.429092
343.985077	43.344604
358.000763	2102.552734
358.023132	41.864925
359.997864	1082.102173
385.819122	10.934935
385.996216	4356.07959
387.994293	2247.221436
389.131989	33.252949
404.007629	3471.407227
404.033173	11.472727
406.003967	1819.629639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220160
PEPMASS=425.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LESINURAD [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220160
SCANS=8677
71.048317	36.334686
179.101639	49.81628
241.104813	51.868992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220161
PEPMASS=303.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3
INCHIAUX=OSVMTWJCGUFAOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220161
SCANS=8678
39.023094	19.307175
43.016956	152.489578
54.042873	13.548651
55.016632	31.695021
55.053238	115.956963
57.032951	177.022125
65.037621	54.537666
67.053688	328.995483
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91.054314	165.809113
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95.00354	11.57261
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99.043716	76.797592
105.06974	309.690186
107.049019	19.335936
107.084435	98.832352
109.064049	120.701553
109.101593	26.132582
111.080452	65.629532
113.059212	1372.828613
113.070084	37.748905
117.06897	80.313194
119.085106	138.563721
121.061974	45.803623
121.066399	32.643761
121.09996	49.961861
125.059319	1060.598755
129.069595	54.707733
131.085205	131.645004
133.098663	28.99975
133.102432	112.94725
137.061142	40.24897
139.075394	72.841232
143.083969	68.00061
145.100189	88.434517
147.117188	143.996643
149.134201	27.8542
155.086502	49.389133
156.537186	17.524626
158.108505	25.450045
159.080688	40.948242
159.117661	56.26339
161.131821	27.764097
173.131973	300.495483
175.111755	13.913382
175.147964	51.802345
183.116074	77.190559
185.130585	23.506769
188.682693	11.390209
197.135437	26.516582
199.148087	44.502857
202.099182	18.625563
207.117157	58.343216
209.132797	42.694714
213.164001	31.355434
225.164566	88.045921
239.181229	50.732281
244.176453	19.135435
257.151154	38.766174
267.17627	63.518963
285.18515	44.858952
303.188293	26.156082
303.195496	121.585915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220162
PEPMASS=325.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formestane [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3
INCHIAUX=OSVMTWJCGUFAOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220162
SCANS=8679
24.079906	11.0
36.945019	11.0
46.224487	20.0
46.742775	20.0
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241.566513	11.0
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288.591522	11.0
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389.03418	20.0
408.846039	11.0
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447.244659	11.0
480.084839	11.0
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528.59021	11.0
558.985962	11.0
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612.880859	11.0
637.732361	11.0
666.21991	11.0
717.570801	11.0
730.417725	11.0
773.673584	11.0
812.791626	11.0
863.216431	11.0
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876.482788	11.0
882.23938	11.0
898.755493	11.0
920.430603	11.0
943.058411	11.0
1093.218994	11.0
1095.338745	11.0
1116.334229	11.0
1140.242676	11.0
1275.111328	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220163
PEPMASS=362.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=14165-85-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C
INCHI=InChI=1S/C19H23NO4S/c1-13-5-7-16(8-6-13)25(21,22)20-10-9-15-11-18(23-3)19(24-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3
INCHIAUX=HUIUFNOUWOJTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220163
SCANS=8680
25.199463	10.060988
43.017365	273.65155
45.032948	275.127502
55.016582	208.794754
55.053661	579.79541
56.049126	408.624664
59.047348	79.294182
63.022308	189.554306
65.037788	2639.626953
67.039719	81.200546
67.052422	33.266262
67.059608	84.602676
77.037682	474.562775
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91.053589	42303.269531
91.064735	425.724335
91.074127	66.054268
91.911102	21.990902
92.048882	128.028381
93.069756	69.68306
94.066261	74.276665
103.052925	904.465698
105.06971	2042.057983
106.064217	384.595428
107.049202	1451.32251
107.084427	307.162506
109.063744	1892.819092
109.073463	91.56636
115.053604	1583.578369
116.052254	275.173248
117.069336	3683.11792
117.082016	97.489098
119.048584	689.892395
119.060364	3331.668701
119.072182	151.891922
119.085159	1971.64978
120.080795	92.474731
121.064796	3288.319092
127.054207	453.379242
129.069672	2866.485352
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131.050247	431.867432
131.072876	1344.384644
131.084671	1147.032227
132.04335	134.718155
133.05127	270.324402
133.064987	3275.82373
134.05925	1644.566772
134.096054	192.892593
135.042786	335.397003
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137.05986	601.906555
137.097	228.567001
143.048889	554.535339
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144.056808	1888.531982
145.06427	9825.462891
146.05986	866.37384
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146.117157	90.867729
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147.080307	5146.466309
148.040161	106.783066
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150.067245	1591.487427
153.055054	95.050056
155.015625	1116.782104
158.071869	755.041138
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160.075943	4838.262207
160.08812	15186.765625
161.047546	98.262703
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161.090027	269.055115
161.541412	13.358078
161.982529	30.457722
162.072937	36.352562
162.516434	35.99036
163.07547	873.558472
164.106567	1229.270142
165.090668	3089.914062
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174.067078	159.965042
174.091385	646.887329
175.075241	4109.31543
175.099121	4066.766602
176.071579	2326.750977
176.082733	9060.331055
176.099457	386.702972
177.078232	4675.8125
178.099838	1224.470337
181.032349	73.323608
182.966476	67.903435
189.092636	656.543579
190.088074	455.970428
190.099075	7761.684082
190.110535	141.427094
191.114563	161.813263
191.199615	26.472252
191.726715	34.348404
192.066116	51.057949
192.101883	26968.316406
192.116669	207.470825
192.700684	11.390699
193.299805	32.001225
206.117279	1881.579834
207.125183	5719.456543
212.050934	49.833279
223.109222	702.52771
225.0914	76.454697
239.105667	187.100494
240.11554	62.910011
243.048065	87.207726
254.129028	374.221069
319.101807	346.494965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220164
PEPMASS=448.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220164
SCANS=8681
38.01421	94.531296
39.022179	1268.384033
41.037674	2816.55249
43.053665	389.575836
45.032959	5798.797363
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57.06905	712.462219
69.069435	7527.772461
77.035851	62.524345
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143.005463	22046.697266
145.002518	2879.035156
158.060394	316.136322
184.038269	1076.677368
186.054062	593.461792
214.049759	1440.695557
273.034454	480.407196
344.048065	55938.664062
344.071136	304.001404
344.596558	26.961058
344.861908	39.101528
345.189453	50.874825
345.457947	25.531294
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362.058929	3318.862305
413.120117	44.218357
430.121307	28356.210938
430.146271	292.762512
430.738129	42.030594
431.533966	63.360229
433.730042	50.986366
448.131592	2129.716797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220165
PEPMASS=593.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1
INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220165
SCANS=8682
145.100693	105.419701
361.184814	94.005966
593.248169	1550.701294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220166
PEPMASS=571.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1
INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220166
SCANS=8683
41.036781	194.824066
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124.075508	834.598938
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274.157593	139.072952
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325.192535	404.835785
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338.221893	791.035217
339.190186	182.027771
349.189484	169.566803
366.217896	9164.425781
571.267944	416.982941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220167
PEPMASS=579.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone farnesylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3
INCHIAUX=SBQAKZYUNWNIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220167
SCANS=8684
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111.114586	61.370056
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121.10125	399.066833
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123.040688	40.15023
123.081573	48.204533
123.116585	490.698303
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131.084412	57.051697
133.101471	109.365356
135.079773	187.649673
135.116852	375.57489
137.096695	68.314896
137.131943	117.811935
145.099991	202.997818
147.080276	702.220764
149.133636	84.105797
159.080368	58.373878
159.11673	114.660767
161.094635	69.112656
161.132141	42.595921
171.079208	301.9505
173.095779	165.142578
175.1492	107.34201
177.163589	184.802872
191.17984	138.565292
195.101349	21.326151
197.095886	101.832573
199.110703	63.099083
201.155136	42.740437
201.165405	145.928497
205.120392	44.808418
211.109299	78.834999
213.094254	27.301315
218.124878	26.941633
219.113068	37.052738
219.174026	73.066612
221.097885	50.754509
223.106873	66.634254
225.127594	28.769184
237.125793	162.231201
239.140991	65.778862
239.147141	30.130854
249.126175	36.188469
251.106995	39.322182
251.144165	38.341568
262.130219	44.137836
263.142517	77.109764
265.160126	214.490021
279.172852	87.619446
289.158386	265.396576
289.166962	18.919565
307.161255	21.1584
307.170044	230.757935
325.179626	27.350142
363.286926	33.002045
417.296387	40.175541
461.359344	19.934225
573.413818	21.675991
576.428345	25.302746
589.404175	28.663288
595.384094	32.008999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220168
PEPMASS=370.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz 220-581 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O
INCHI=InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)
INCHIAUX=VBRJFXSFCYEZMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220168
SCANS=8685
117.055443	15.12924
121.104233	10.560859
125.014236	16.14747
149.015045	21.19425
165.070648	47.470596
179.085037	18.085566
204.081055	33.374035
206.094238	41.364529
207.111496	18.702524
213.043228	44.741291
215.062592	15.820414
225.046982	86.716476
227.0504	18.959991
231.051529	23.173365
242.072342	141.472855
244.088089	10.447437
306.036407	13.342684
306.044434	197.778885
306.05249	15.729988
307.029846	97.063797
309.027466	16.378428
324.043243	18.217794
324.054626	750.690613
324.067657	18.008003
325.048889	56.779453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220169
PEPMASS=413.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nizofenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
INCHIAUX=WZGBZLHGOVJDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220169
SCANS=8686
58.065891	4656.210449
58.072254	64.083
76.03183	51.002697
86.017883	96.133835
86.02993	69.943954
86.047256	11.432432
86.068306	70.00589
86.083473	70.131226
86.089806	12.838382
86.097198	77650.726562
86.108322	1124.151855
86.179756	22.400272
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86.37178	102.170258
86.552856	16.335615
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86.626427	15.770898
86.634895	16.019691
86.663956	10.61144
86.683617	19.009436
86.703445	28.48856
86.827789	20.202543
86.85923	12.139187
86.910568	10.487972
86.975815	32.502319
86.992935	39.385059
87.024811	18.352787
87.093575	91.638268
87.159653	16.819496
87.20726	14.59208
87.239494	23.367083
88.525566	13.982176
89.038635	371.234802
90.047058	44.124592
99.000412	105.057045
103.042046	42.973911
115.042259	286.063232
124.992882	28.747385
125.015564	22339.318359
125.028343	178.297836
125.95858	33.016445
127.012527	2621.227295
127.027847	38.61573
138.994598	69.79319
143.03688	213.293716
161.035858	66.803986
189.02626	97.524002
277.088074	31.962101
294.053955	196.855255
328.051666	41.168957
329.053741	32.500027
340.036591	35.550411
340.049072	376.087402
341.052643	135.022827
342.038269	91.940659
414.141998	38.318443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220170
PEPMASS=398.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-257516 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl
INCHI=InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
INCHIAUX=ACCULLWIBRVLMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220170
SCANS=8687
70.065933	39.829777
118.029427	67.374458
219.03067	252.888016
221.047348	3226.111084
223.045959	388.464569
250.074249	711.012695
252.071457	156.214676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220171
PEPMASS=296.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIISOPROMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C
INCHI=InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
INCHIAUX=YBJKOPHEJOMRMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220171
SCANS=8688
39.023972	14.046883
39.024101	120.423416
39.029591	20.298967
41.039749	406.311615
41.042953	51.879215
43.055103	631.042908
43.063427	19.007666
44.049782	119.141464
58.065861	44.511742
60.082096	17.177826
65.039513	542.920044
72.080994	377.615265
86.096519	193.790466
91.024818	37.859646
91.04126	34.382339
91.054771	26950.880859
91.066879	296.454834
91.120743	10.576373
91.527489	23.025579
91.75351	14.757832
91.774284	18.483208
92.000229	10.856226
102.127243	20.144955
103.055504	27.913309
105.070465	371.164764
115.054344	3301.111084
116.062477	181.832932
117.070412	6692.885254
117.086113	123.691353
117.089783	72.331421
118.078987	64.097496
118.707794	10.592388
128.061798	130.864212
131.086395	110.906075
133.101425	513.823486
141.070007	173.924393
151.055145	172.151825
152.051407	46.676769
152.061935	2560.742432
152.07074	15.300837
153.072968	49.55415
155.085464	34.467075
165.070114	1846.027954
165.078033	104.699203
166.069122	79.932991
167.085342	11158.235352
167.108612	43.726913
167.856262	25.748545
168.101364	98.041435
169.063812	50.328125
178.077118	64.800903
179.059204	34.164505
180.093582	80.520653
193.096741	34.09343
195.116241	1153.313354
195.124908	34.78791
209.133209	569.669495
210.146027	19.859406
212.143585	2471.974121
213.165192	40.629471
252.174805	175.921646
254.190231	10288.03418
254.205078	119.929993
254.212387	50.685856
254.527649	16.215538
255.184204	25.892906
255.445175	14.22176
296.225525	38.135761
296.236908	4741.150879
296.258026	30.244688
297.233154	42.017517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220172
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3
INCHIAUX=OSVMTWJCGUFAOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220172
SCANS=8689
41.039558	48.669315
67.055779	112.809357
69.034615	28.918339
77.039124	97.958878
79.055634	43.58609
81.06971	27.265564
91.054108	144.999756
93.070564	74.756126
95.049507	72.648979
95.086441	24.501614
97.064476	52.103706
105.070267	140.581772
109.101883	22.604015
111.043983	26.861334
113.060181	568.887939
114.071495	19.327259
117.07074	38.969875
119.084557	28.984116
121.102768	48.412357
123.080788	48.982773
125.061028	597.705078
137.061325	38.449162
139.075195	50.001408
145.104614	44.6502
147.118668	43.258568
149.097519	33.511574
153.067963	26.672516
155.085571	63.467606
159.118683	55.825314
161.130081	59.799274
168.096313	27.823843
171.116394	35.968998
173.131607	116.715317
225.164612	45.549526
249.162186	49.462036
285.185516	30.180588
303.197784	83.216881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220173
PEPMASS=571.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1
INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220173
SCANS=8690
41.039387	70.737206
55.01918	357.429779
55.055592	284.106232
67.055321	692.164795
69.070648	1294.808594
77.038368	188.135956
79.054535	97.164841
81.070778	1351.492554
83.086449	439.206299
89.058205	54.975124
91.054665	644.408264
92.050522	67.630394
93.069626	722.916016
94.06897	115.98877
95.049789	289.556274
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96.081528	368.799774
97.066124	328.745728
98.098	231.866745
106.065437	95.655182
107.049858	83.683487
109.089294	190.605667
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110.096939	865.71875
111.079384	347.806946
117.058594	177.016876
118.065048	1081.990967
119.062271	88.342781
122.061806	54.212654
123.091484	257.979767
124.076164	306.400391
130.064651	865.178528
131.060028	1069.782104
131.085358	69.322754
132.04422	526.075562
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134.061508	153.838974
137.109024	62.156128
141.069809	64.872505
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276.17627	96.017281
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280.13446	691.157837
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283.141785	96.725525
293.14212	693.739502
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295.22522	86.731102
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310.199219	109.857681
310.207794	131.652969
311.212646	235.203644
320.164673	189.935822
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322.230072	338.105011
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325.192017	277.434509
336.179413	112.709618
337.191803	5156.383789
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338.220978	225.404099
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340.436401	56.966812
341.219421	173.716293
366.217865	5684.008301
555.244507	57.290775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220174
PEPMASS=319.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noopept [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1
INCHI=InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)
INCHIAUX=PJNSMUBMSNAEEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220174
SCANS=8691
42.033756	128.0
66.034462	181.0
82.06546	70.0
107.05928	115.0
107.073906	102.0
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171.069153	102.0
198.092377	109.0
213.115067	400.0
237.114883	79.0
307.523315	11.0
319.164581	814.611084
320.238922	52.0
1224.605713	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220175
PEPMASS=285.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DF-1012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2
INCHI=InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21)
INCHIAUX=STKDYVJHOZZQEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220175
SCANS=8692
39.02602	135.759415
41.040272	103.172882
44.050095	71.885483
55.054668	172.607971
56.051102	168.146027
63.022907	227.640411
65.039642	706.234985
67.054771	6892.176758
68.049889	1263.458862
70.066696	560.484985
77.039452	485.971558
80.048225	160.773163
81.069557	191.621628
82.065468	1753.379639
83.086739	42.997776
90.034477	1282.661621
91.05468	613.153564
93.069969	1500.506348
94.067177	81.070786
95.048447	113.0662
95.073944	376.463196
95.086525	1175.217896
95.092247	58.523872
96.080978	591.044312
108.079956	190.885941
117.044937	4652.95459
117.052879	104.343185
119.062279	80.090927
122.09494	92.566109
124.112289	28002.992188
124.12513	129.055283
125.038269	21.549627
141.138397	3714.765137
141.152084	28.8517
142.144623	118.287666
145.03981	23689.378906
145.050766	115.391449
145.060242	60.755657
146.05722	59.541107
285.171204	4000.678223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220176
PEPMASS=309.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifenazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)
INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220176
SCANS=8693
39.02441	88.526237
50.015778	257.355988
51.023449	3033.733154
56.050426	563.31427
65.039322	236.486969
67.018394	153.094376
77.039795	247.793137
78.016449	94.193657
78.034393	64644.582031
78.045044	711.752136
78.291054	171.256332
78.586998	45.562851
78.673889	38.761795
78.858932	23.240845
78.868698	26.725178
80.050522	119.442429
90.034752	228.573425
92.049759	884.318115
104.049164	344.203857
106.029129	59838.699219
106.040817	394.340149
106.125031	16.761797
107.210007	36.636089
118.065613	221.745941
119.061317	584.473755
128.050323	127.565491
131.060333	675.757874
132.043976	311.497192
134.080078	111.159683
144.067459	768.638489
157.075928	317.638733
158.08522	206.460922
159.055313	1111.225342
159.091476	1305.30249
171.054764	79.243484
172.064514	277.431854
185.071487	363.615448
199.07605	80.361267
236.081177	133.259338
248.90889	97.751228
263.132782	119.363907
264.111298	101.240845
276.101532	258.154388
291.123932	5536.579102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220178
PEPMASS=390.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siltenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12
INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)
INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220178
SCANS=8695
44.050041	244.581375
45.034439	1754.193237
45.041367	80.470093
56.050285	7351.98291
56.057838	197.508041
58.065971	340.346741
70.065399	991.290222
72.081825	569.906128
73.052757	154.040085
74.049408	61.815544
74.060753	8947.858398
75.059464	52.784607
86.060883	144.84671
88.076088	1907.979248
98.060593	3621.10791
100.07621	1473.114624
116.070747	680.040344
118.087036	35620.617188
118.098839	122.807076
118.818474	42.92482
118.864128	17.826097
118.889252	44.084835
119.057137	23.573811
119.174843	31.305399
119.427017	33.215076
129.079056	1412.562622
210.076385	94.492538
222.080826	189.337265
241.053467	484.735504
243.032364	1359.570068
243.050903	157.3069
244.026566	46.178001
244.042099	64.889519
245.033615	136.954285
245.048218	711.298889
247.04599	132.16008
255.029327	218.771088
257.047729	1037.275635
267.029816	51.362991
273.043274	469.138947
275.040649	126.168121
285.045349	54.350716
286.048126	67.602333
328.084534	251.640015
342.099823	63.737614
372.111237	356.096161
390.122437	922.127625
392.11792	210.448242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220181
PEPMASS=340.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RG2833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
INCHI=InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
INCHIAUX=VOPDXHFYDJAYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220181
SCANS=8698
41.039333	88.127945
55.055801	163.772522
65.039467	903.691345
67.054276	42.84161
69.071449	147.813431
79.054695	76.660469
91.054642	26075.333984
91.065308	223.763916
91.597466	24.314926
91.669952	15.50971
91.765289	18.757418
91.897072	11.050156
92.049591	663.880676
92.0634	48.925869
92.070663	90.341446
92.21846	27.132784
92.239563	10.028402
92.36631	13.638659
95.886696	54.545456
96.081734	220.928604
109.065163	1889.797974
109.0765	2351.697998
109.08593	43.829803
110.457848	32.463211
114.09272	237.983521
118.878975	30.121731
118.937653	28.89522
118.982979	13.302049
118.996689	88.589745
119.013351	48.53249
119.032295	123.275734
119.049522	65617.148438
119.06179	3256.341553
119.312195	20.028629
119.365837	59.626915
119.372658	35.062321
119.639008	13.745827
119.692062	26.46814
119.715271	28.282614
119.721565	13.146226
119.728882	21.33779
119.767693	24.97826
119.779617	39.796761
119.798355	12.758469
119.833832	18.298382
119.856308	16.891418
119.870346	52.918255
119.920937	14.724267
119.983582	16.365406
120.008217	25.588387
120.026039	13.301967
120.962265	14.223244
131.060638	170.581696
131.067612	57.435741
132.068878	558.160767
145.075302	73.668335
187.123306	1546.829712
187.138794	38.340511
204.15062	60.171993
205.134369	302.537628
209.105759	95.138481
223.086365	57.678333
227.119598	61.497578
322.191071	512.806641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220184
PEPMASS=526.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220184
SCANS=8701
44.051079	110.947548
58.066078	11599.901367
58.073498	152.089447
58.520348	24.540264
68.049896	107.29882
82.065582	861.188232
85.076103	2627.822754
86.006233	195.510254
96.081833	267.230927
98.006599	642.900879
100.00248	28.640223
113.071274	11667.332031
113.078712	113.480568
114.068626	115.696808
118.064148	223.288681
130.06517	985.756714
132.080399	2095.008301
132.090103	63.574608
138.036591	375.072388
142.063828	146.524582
152.014313	51.628712
152.053116	3422.740479
152.065125	79.514587
152.076828	63.30381
154.06781	147.137878
158.084213	1957.635498
158.093506	128.283447
158.104736	80.961266
159.091263	4498.665527
159.757751	18.837015
165.416031	15.522786
166.031296	60.269665
167.062958	31.565504
169.075714	157.152802
170.060623	967.358032
181.079498	13094.578125
181.873978	14.950608
182.214523	12.973527
183.075867	336.344818
187.087997	307.866943
199.11586	86.368134
199.124481	464.301666
209.074188	14928.412109
209.091187	125.239914
211.070618	426.487152
227.090927	55.714245
227.117966	311.354919
244.144363	3387.193604
245.133926	48.149067
253.098846	68.868637
255.099213	71.929932
255.116013	30816.886719
255.13559	200.101547
255.588547	13.377994
257.112762	711.884705
257.121796	36.53157
272.139679	560.354248
310.122528	128.421417
311.128082	30.952717
424.168976	751.703247
441.19577	477.680542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220185
PEPMASS=435.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olaparib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220185
SCANS=8702
37.009239	73.406265
39.024826	253.595215
41.0396	845.994507
69.034195	4332.971191
85.076134	206.608521
107.030029	67.533028
130.027344	17.66021
184.055511	116.934959
233.069138	145.934143
253.076599	300.555542
261.067291	237.73848
281.047089	59.683868
281.072449	12638.84668
324.114746	574.414673
367.157166	6345.443848
435.185242	77.507973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220187
PEPMASS=298.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritiozine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
INCHI=InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3
INCHIAUX=MVOUIYUWRXPNKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220187
SCANS=8704
42.034927	89.471725
58.995502	903.868652
59.991047	1194.471924
78.046478	944.869568
81.987465	142.300995
83.991074	122.918755
86.00621	6398.642578
88.00399	69.585403
94.04155	73.647522
97.009872	120.537453
106.042435	420.289703
108.003365	823.400085
108.01062	85.303665
120.003342	1034.95166
121.010818	1565.821655
122.039642	79.459625
122.990311	217.30513
123.043465	69.929832
130.032471	3274.15332
134.989944	421.084595
135.997665	467.581085
147.99855	341.811157
150.013748	3582.499512
150.022858	99.772362
150.98497	90.70562
151.993164	314.044891
152.047852	295.520935
163.993073	827.583496
166.007629	735.982666
167.016205	2220.112061
176.997757	190.514801
177.003326	261.953644
178.007584	1536.834106
180.996063	1088.705566
195.01149	217.094284
196.017441	951.528748
211.041962	17061.96875
213.035889	131.997543
237.083542	187.926315
253.077133	141.243317
265.080292	75.208405
282.078796	46.235695
298.111786	704.288391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220188
PEPMASS=404.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LESINURAD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220188
SCANS=8705
74.093987	26.754515
105.929008	1910.779785
106.731705	16.311295
107.926956	772.465942
132.939972	1641.389893
132.94931	40.21727
134.938232	535.962219
152.063492	164.399094
152.947067	74.742256
153.074356	82.26796
165.070053	650.763733
166.067474	41.467583
167.085297	1097.052612
178.079086	86.795181
179.07756	22.035631
179.085678	306.368317
180.080811	166.144608
181.099335	79.043694
190.062866	98.288948
191.086227	61.020893
192.080948	267.180054
193.079269	86.720695
197.040573	75.785873
203.070541	43.560776
204.078659	110.685951
207.092606	127.491417
207.102051	94.229454
218.085617	15.372073
219.090363	52.609753
220.100906	390.519745
221.106293	663.892212
225.062531	158.190384
236.056137	44.694416
239.064423	51.576599
246.100372	209.25531
247.114578	25.471582
250.053619	65.207092
250.065491	79.103821
253.078079	78.468346
264.05899	65.913887
272.008759	115.817566
278.075897	257.207825
279.07486	18.939133
279.082825	927.586304
283.993164	51.601254
316.963623	137.546051
318.964172	107.022484
324.015869	71.510048
355.983612	28.446424
357.999695	721.220764
360.000305	410.451447
385.995636	1655.08728
387.980865	22.394073
387.99234	799.334778
404.006439	1085.362793
406.00293	764.007324
406.014801	18.64715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220189
PEPMASS=362.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=14165-85-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C
INCHI=InChI=1S/C19H23NO4S/c1-13-5-7-16(8-6-13)25(21,22)20-10-9-15-11-18(23-3)19(24-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3
INCHIAUX=HUIUFNOUWOJTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220189
SCANS=8706
55.055027	221.392181
65.038864	935.59021
77.039566	298.522583
79.055138	182.142822
91.054749	16397.833984
91.065239	181.320526
105.070099	1176.608398
107.049477	621.702026
107.085281	91.135048
109.065086	991.877441
115.054008	963.797607
117.070511	915.873718
119.060341	1094.437256
119.066666	70.509048
119.085548	692.442017
121.06485	1325.797363
128.061874	384.041626
129.069824	1209.213013
130.065979	138.304153
131.084076	405.26062
132.045258	163.474182
132.079102	147.1996
133.065445	966.982178
134.059677	649.132568
137.062759	127.880371
143.049164	106.469292
144.057114	372.328461
144.065323	75.824867
145.065155	2877.962158
145.088715	135.112289
146.062729	580.352112
146.079346	84.820732
147.080276	1647.153564
148.035309	96.593765
148.051071	70.89238
148.083847	235.683685
149.061096	482.402313
149.096344	212.842972
151.076736	483.404633
155.015167	617.794189
158.072647	326.751923
159.009018	15.590931
159.068741	472.30658
159.079895	1498.743164
160.076935	1206.917725
160.088501	7354.842285
160.102173	145.618973
161.059982	669.977417
161.076859	304.992096
161.0849	69.475998
162.054718	1372.773193
162.064224	45.278538
163.112228	66.599518
164.083862	1009.224487
164.103912	273.092041
165.069382	80.972725
174.068192	96.385254
175.074829	1888.010864
175.098541	2089.162354
176.069077	862.566406
176.083435	4225.71875
177.078644	1766.834106
177.091156	358.222992
190.086685	93.08992
190.098511	4815.563965
190.110504	42.170506
191.093552	248.626282
191.11734	82.043564
191.775787	26.382244
192.101288	12240.305664
192.109573	149.068939
194.157516	20.62085
206.117599	1157.205688
206.130173	93.898224
207.125061	3984.660645
223.108765	97.409477
239.106171	182.70993
319.098907	197.603348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220190
PEPMASS=448.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220190
SCANS=8707
39.0242	382.509399
41.039837	968.677429
43.055786	153.656998
45.034462	1685.806885
47.040073	55.581287
57.070267	190.407043
67.055382	151.524933
69.070473	2997.957031
83.030075	95.607346
87.081154	88.958542
91.054825	36.881832
128.050446	63.891609
143.005798	7097.826172
143.016586	177.326477
144.15593	34.264503
145.003342	1075.425415
145.051743	197.517517
156.042999	171.696518
184.040054	246.081589
186.056122	151.332336
214.049149	749.24054
232.060867	43.736843
273.03421	446.911621
316.054657	237.697693
344.019714	134.941391
344.036743	74.70842
344.048706	41860.910156
344.071075	289.675659
344.081055	19.886692
344.812012	21.337109
345.090668	62.594151
345.373718	16.550749
345.414581	14.031115
345.735748	30.038778
345.815979	39.216736
345.956177	31.074438
346.168091	25.960115
346.234375	14.527499
346.401917	47.565903
346.803864	35.203613
347.176971	40.944847
362.059967	2755.016113
374.054138	59.622498
430.121307	20122.480469
430.147461	102.642258
431.150269	75.686119
431.881317	26.063749
432.185791	30.145758
433.284882	24.815226
433.498474	22.586382
448.129395	1659.859497
448.156738	48.937038
449.286896	92.426689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220191
PEPMASS=579.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone farnesylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3
INCHIAUX=SBQAKZYUNWNIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220191
SCANS=8708
55.055698	138.0
67.05558	576.0
69.069656	198.0
69.072609	133.0
79.054977	350.0
79.573463	51.0
81.069946	342.0
82.374496	22.0
93.07106	280.0
94.948662	105.0
95.085831	544.0
98.068321	130.0
101.059914	200.0
105.069786	242.0
105.082664	170.0
107.051155	133.0
107.085045	523.0
109.065796	83.0
109.101883	327.0
109.108444	111.0
109.146179	41.0
111.117432	81.0
117.092827	92.0
119.087982	99.0
121.067154	62.0
121.100349	248.0
123.081795	88.0
123.116318	347.0
125.095505	117.0
131.087158	62.0
133.066681	179.0
133.101639	113.0
135.080353	158.0
135.115036	126.0
139.03714	125.0
145.102112	94.0
145.852264	26.0
147.075211	140.043106
147.080795	231.956894
147.091583	71.0
149.095215	201.0
152.114838	154.0
161.095978	211.0
163.109558	98.0
171.077362	93.0
173.098495	99.0
175.110718	126.0
177.161743	65.0
177.772675	26.0
181.098785	80.0
199.109573	233.0
201.159088	99.0
211.111725	100.0
211.913483	22.0
211.931763	55.0
219.174332	83.0
222.104492	110.0
223.109772	137.0
227.14415	99.0
234.096603	11.0
237.085861	129.0
246.098404	86.0
248.120453	85.0
257.235138	22.0
265.123749	102.0
265.157013	91.0
268.178284	112.0
271.146851	87.0
274.131775	123.0
274.266998	69.0
279.13681	119.0
280.182129	119.0
288.156494	23.0
289.165161	81.0
293.206696	109.0
297.148987	95.0
297.18692	98.0
307.167908	75.0
307.294769	73.0
325.179993	185.0
347.299896	79.0
371.324768	67.0
392.432495	11.0
473.320526	67.0
480.2789	52.0
480.292664	11.0
509.367828	87.0
578.43689	45.0
726.595581	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220192
PEPMASS=370.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz 220-581 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O
INCHI=InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)
INCHIAUX=VBRJFXSFCYEZMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220192
SCANS=8709
117.056786	67.675179
130.064301	71.176071
179.083176	36.820175
180.09169	119.558319
206.092972	49.787148
207.10379	272.258148
213.042053	32.409943
225.044495	289.118896
242.073257	968.959961
306.044312	558.280579
306.053436	76.782562
307.029388	576.476501
324.035217	17.834507
324.055511	4579.762695
325.04364	31.802794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220193
PEPMASS=413.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nizofenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)Cc1nccn1-c1c(C(=O)c2ccccc2Cl)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
INCHIAUX=WZGBZLHGOVJDET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220193
SCANS=8710
58.058086	4288.455566
58.065533	66.881424
76.026924	89.748535
85.979424	93.727425
86.018906	58.082451
86.045479	81.46508
86.075729	43.536953
86.085815	41.282478
86.093567	69641.015625
86.104935	941.296021
86.192307	12.263144
86.363335	86.738991
86.369293	29.353012
86.735184	30.129446
86.809128	20.321911
86.818863	14.373806
86.903862	10.79517
86.947266	24.628119
87.092186	253.531891
87.256691	17.386101
87.33493	13.592511
87.794617	18.118048
89.036079	288.370483
90.038193	98.26371
90.045326	15.653391
98.998787	48.162701
103.039848	79.100067
115.040535	398.498016
124.988678	50.685139
125.002548	98.420746
125.014595	20477.775391
125.026932	150.898941
125.816872	16.03199
126.339119	12.086675
127.011902	2203.293213
127.023483	59.905087
138.99147	72.151337
143.036362	127.813736
161.033707	46.604031
189.029816	150.35379
294.053345	180.976288
294.059082	32.675175
328.050415	138.285538
340.048065	334.939178
341.051697	100.901215
342.044556	128.606583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220194
PEPMASS=398.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-257516 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(CCCN2CC=C(c3ccc(F)cc3)CC2)[nH]c2c1cccc2Cl
INCHI=InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
INCHIAUX=ACCULLWIBRVLMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220194
SCANS=8711
68.042892	90.101151
90.031479	49.397865
118.029106	51.921452
154.004791	52.798801
178.042206	29.084301
219.024826	75.438934
219.033035	141.061646
221.047928	2450.374023
222.054474	32.60239
223.045441	508.859222
250.074295	444.64624
252.069046	50.202938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220195
PEPMASS=296.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIISOPROMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C
INCHI=InChI=1S/C21H29N/c1-17(2)22(18(3)4)16-15-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17-18,21H,15-16H2,1-4H3
INCHIAUX=YBJKOPHEJOMRMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220195
SCANS=8712
39.010582	285.065521
41.026863	677.648682
43.043034	817.11322
44.039154	63.387104
55.045406	70.879547
58.057499	121.676643
65.032761	775.639221
65.043068	45.684132
72.076393	423.179657
77.03511	53.097023
86.093407	257.048431
91.026947	16.100454
91.03318	43.205448
91.043007	50.068165
91.051613	28982.207031
91.05899	172.876434
91.064697	158.953888
91.584099	13.521561
91.679153	22.148643
91.721497	13.070709
91.782562	29.768274
91.86219	15.989726
91.876465	12.550417
91.882935	12.90274
91.936661	14.517055
103.051704	11.588041
105.068542	461.18808
115.053047	3772.895752
117.068924	7059.600586
117.079811	42.733398
117.83596	12.974782
118.077164	21.909241
118.084366	42.525829
119.085182	64.079514
128.062698	79.030754
129.068268	62.125652
131.083405	84.69706
133.101273	840.31543
141.07016	221.002197
151.053848	207.340775
152.062286	2656.411865
152.078598	41.759861
155.084534	38.051052
165.070343	2440.739258
165.079178	63.125515
166.077667	714.884094
166.089355	75.232246
167.072845	35.565704
167.085754	11476.141602
167.094391	34.223373
167.100281	137.839233
167.107025	16.653805
174.126816	17.923512
179.085815	133.998886
180.091904	113.667236
193.101746	77.914413
195.117432	942.949951
196.11499	22.886812
209.132431	672.832825
212.14357	2959.42627
237.162598	41.627327
252.173141	134.886993
253.180084	33.432423
254.19072	11326.358398
254.202026	53.642677
255.156952	38.341927
255.213089	36.954647
255.505386	11.020087
296.237183	4728.256348
296.246765	44.391445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220196
PEPMASS=319.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noopept [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1
INCHI=InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)
INCHIAUX=PJNSMUBMSNAEEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220196
SCANS=8713
66.028214	420.0
69.064064	28.0
98.101135	90.0
107.058563	98.0
122.08905	106.0
213.114563	127.0
246.091324	63.0
319.163452	410.236755
319.171661	180.763229
320.767883	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220197
PEPMASS=285.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DF-1012 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(NC(=O)c1c[nH]c3c1cccn3)C2
INCHI=InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21)
INCHIAUX=STKDYVJHOZZQEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220197
SCANS=8714
42.022728	432.45871
44.038731	1080.874023
55.048328	141.808121
63.01701	180.436752
67.048943	10699.220703
68.04422	682.600952
77.034485	639.715027
82.061546	2115.916992
90.031151	1451.969482
91.051323	732.259705
93.067131	2106.951416
95.070732	329.243927
95.083672	1544.547485
96.078331	1154.160278
117.043762	6222.879883
124.111092	37526.238281
141.137558	4209.417969
145.039215	33146.765625
145.052216	225.665848
145.064835	65.557037
285.170135	5004.98584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220199
PEPMASS=309.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nifenazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2cnccc2)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)
INCHIAUX=BRZANEXCSZCZCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220199
SCANS=8716
42.02272	81.680496
50.006107	220.706192
51.01421	2243.458496
56.041878	323.805389
65.032669	112.056625
67.012825	133.346802
77.034828	222.651566
77.990288	34.631428
78.012207	49.543331
78.030014	56956.941406
78.037811	48.5173
78.041122	638.631042
78.286346	75.383972
78.897499	55.176544
79.026703	277.566833
80.044594	195.162903
83.057594	266.88382
84.063736	71.830215
90.030037	98.217339
91.051239	142.6259
92.04715	721.31781
104.049637	238.181
105.045006	44.598442
106.027237	53574.691406
106.039047	425.345245
106.066139	45.72644
106.164421	12.789955
106.326866	13.160859
106.333344	25.072079
106.504105	10.800004
106.677986	34.911781
106.943115	26.175318
107.221146	25.453548
107.41404	37.396404
115.052399	108.981697
117.044106	55.356602
118.049973	62.459454
118.063332	121.709717
119.060249	211.98439
131.059586	680.746277
131.072754	69.695808
143.060684	288.646454
144.081436	66.796082
145.073807	290.043274
145.089157	193.345963
146.061615	101.064613
147.054611	132.525635
147.091644	44.175041
148.063492	134.761444
157.075958	476.448425
158.085052	119.388069
159.055573	930.445251
159.091003	1141.313721
167.073975	23.66326
171.056458	259.697937
171.077194	156.979172
172.062607	328.760193
173.063843	92.549454
185.070724	267.020508
186.077652	188.840012
187.085449	267.461731
199.07576	137.18074
200.081512	27.017836
208.087418	30.553907
224.08374	44.261776
247.096024	76.574799
248.102173	68.293266
248.118759	73.348671
249.089005	63.200245
249.12027	69.794243
250.097	17.965914
263.125427	137.033905
264.108917	109.03743
264.116699	61.13826
264.130859	87.817413
274.096741	20.713737
276.100311	345.56604
289.111969	62.455997
290.115631	138.295029
291.104614	50.704704
291.123932	5140.865234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220200
PEPMASS=412.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siltenzepine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12
INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)
INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220200
SCANS=8717
368.080414	57.503941
412.101166	1090.7146
414.090637	119.339424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220201
PEPMASS=390.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siltenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(ccc(Cl)c2)N(C(=O)CN(CCO)CCO)c2ccccc12
INCHI=InChI=1S/C19H20ClN3O4/c20-13-5-6-17-15(11-13)21-19(27)14-3-1-2-4-16(14)23(17)18(26)12-22(7-9-24)8-10-25/h1-6,11,24-25H,7-10,12H2,(H,21,27)
INCHIAUX=DDBKYWMANNIJRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220201
SCANS=8718
44.039448	96.916519
45.023159	1525.547852
56.042103	7011.910156
56.048069	133.955627
58.060078	168.624847
70.060364	911.688354
72.039879	101.888779
72.075783	707.879944
72.081482	85.012436
73.046761	118.960304
74.020462	62.68187
74.055824	9769.293945
74.609528	36.624878
84.042137	79.473305
85.049164	145.578568
88.072708	1902.721558
98.058067	4482.10498
98.067917	137.644531
99.000847	51.337963
100.074554	1188.952759
116.070023	728.831787
117.977882	18.678234
118.085464	38732.550781
118.094406	174.996857
118.099777	102.182198
118.167015	22.265953
119.082161	166.596954
129.077728	2096.051758
165.022293	85.545998
215.036942	134.20668
228.021255	83.456459
230.033707	76.77475
240.042145	145.119461
241.052948	187.114792
242.058517	81.880112
243.031708	1488.081665
243.049576	161.304672
245.029877	145.606079
245.048752	408.180206
247.045746	70.019409
255.0345	175.089523
257.028168	74.935371
257.042236	29.434538
257.048126	1241.71521
273.044067	360.828705
285.044403	244.798828
298.076385	51.699947
308.136353	32.643208
312.086884	93.965645
328.086517	328.080048
372.110382	264.481506
390.121246	1126.264648
392.119995	287.480469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220202
PEPMASS=340.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RG2833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1
INCHI=InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
INCHIAUX=VOPDXHFYDJAYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220202
SCANS=8719
41.026581	43.382908
55.046894	28.439688
65.032906	644.693909
67.048279	59.0798
69.06514	270.063965
91.016487	52.496086
91.023727	12.025754
91.033386	44.598179
91.04351	78.625984
91.051712	28323.908203
91.05735	42.896839
91.063667	270.28894
91.205681	24.526619
91.328728	33.253487
91.334732	19.839167
91.749542	11.774525
92.047096	601.869202
92.063805	48.38179
92.146759	10.87507
93.066689	13.232872
96.079269	313.261353
97.084213	19.912029
109.063377	1546.463135
109.074379	1818.831665
109.084564	47.340061
110.079712	52.431927
110.093628	18.428936
114.088913	135.908157
118.757393	48.826611
118.840462	18.41201
118.964249	61.766979
119.019745	13.004872
119.027679	53.240135
119.038292	31.02561
119.04837	65809.78125
119.060188	4022.243164
119.127419	15.967444
119.36927	66.759888
119.629234	15.198977
119.65831	19.495092
119.785965	31.5126
119.793655	13.608691
119.838196	15.366197
119.903435	35.249466
119.940315	44.587368
120.019691	12.072754
120.026764	15.562953
120.037132	16.758266
120.281639	15.008887
120.294716	15.778399
121.04483	11.464364
131.059235	201.59201
132.055176	43.910343
132.060593	49.454021
132.068069	606.930359
132.073898	27.203228
145.075653	70.372513
187.123322	1549.992188
204.151764	34.892323
205.13295	328.559357
206.132111	15.782665
209.106689	107.149574
227.117844	116.968109
322.186249	25.262138
322.192688	648.753845
322.19928	48.648388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220204
PEPMASS=526.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220204
SCANS=8721
41.026588	69.410355
44.038231	129.470261
58.058033	4035.979492
82.061852	98.198456
83.068794	286.839874
85.073006	861.196594
86.002594	346.797211
96.077789	109.063118
98.002762	317.171051
113.069695	5240.470703
114.036652	18.136414
130.064697	415.574249
132.080826	665.766602
138.037735	176.134186
142.068146	33.275318
152.052628	1333.072876
158.083878	878.915039
159.0923	1890.260132
164.051895	89.145432
169.077545	74.960701
170.059494	298.89093
181.079468	5732.424316
181.088226	135.472214
182.075729	76.211243
187.082718	154.940964
199.123962	135.730179
209.074661	5543.242188
209.097366	59.415791
211.071045	55.448929
227.084442	55.9482
227.119598	108.583824
244.145599	932.335876
244.155853	80.787521
255.116318	11275.801758
255.134979	84.904877
256.108856	40.449287
256.123962	35.466965
257.102631	61.171501
257.116028	109.975235
272.138794	206.742935
424.170807	135.306885
441.198517	73.67334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220206
PEPMASS=435.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olaparib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CC2)CC1
INCHI=InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
INCHIAUX=FDLYAMZZIXQODN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220206
SCANS=8723
39.009651	74.185608
41.026825	559.976074
69.028549	3312.348633
69.036682	77.751297
69.092155	15.493092
85.072227	254.566605
130.0271	117.748199
205.078491	42.846104
206.077576	36.884113
235.067261	41.263477
239.060028	23.129433
253.076721	357.121887
261.067139	60.787369
281.071869	12317.889648
281.093079	80.95372
282.062866	173.842178
282.115326	49.555885
282.542847	12.079513
282.830688	20.505144
324.113434	399.62793
367.156372	7653.294434
367.174011	68.246696
435.182831	176.074722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220207
PEPMASS=298.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritiozine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
INCHI=InChI=1S/C14H19NO4S/c1-16-11-8-10(9-12(17-2)13(11)18-3)14(20)15-4-6-19-7-5-15/h8-9H,4-7H2,1-3H3
INCHIAUX=MVOUIYUWRXPNKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220207
SCANS=8724
53.02914	14.635872
58.988121	376.637848
59.983501	897.357239
65.033646	32.607815
68.974548	71.319046
77.033936	78.112991
78.042526	328.964569
86.003014	5825.145508
87.008018	48.73679
87.998886	113.45343
94.993263	93.360954
95.046486	68.029312
106.040474	431.250336
108.001274	432.914001
110.017647	51.724228
111.02594	18.254848
120.001877	841.172852
120.014633	86.822975
121.009361	1408.191528
121.021469	90.808311
121.028252	119.036995
122.98983	118.905525
125.004654	85.476585
130.031479	2286.726318
134.986282	79.11985
134.99025	230.616882
135.998169	305.137482
137.004013	356.022339
140.030579	28.798258
147.998383	232.117493
149.012756	52.737003
149.046417	39.236935
150.013214	2991.072266
150.022141	33.647984
150.052856	57.683422
151.992371	156.066528
152.046661	87.95575
163.992798	902.620422
164.071045	44.154255
166.008942	690.396118
167.016174	1590.234985
168.017838	32.322453
169.010956	70.106583
176.998474	147.684113
177.002213	152.206375
178.007645	1089.002441
180.994781	611.999451
181.002426	63.921482
181.027725	39.063759
194.082443	116.033401
195.013153	262.413239
196.018921	688.506287
211.042694	13812.078125
211.054306	108.50544
211.06192	23.27421
212.596695	32.037689
213.038147	318.98761
237.079147	192.830948
264.124268	58.40284
282.082611	22.804773
283.085968	64.305717
298.11087	760.99115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220208
PEPMASS=404.007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LESINURAD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12
INCHI=InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
INCHIAUX=FGQFOYHRJSUHMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220208
SCANS=8725
39.010437	83.903587
105.926796	2676.269287
105.940712	71.263092
107.92524	1144.398926
107.934776	56.848515
132.938736	2102.694336
134.937057	383.268188
152.0616	472.269226
165.070404	475.532654
166.063049	44.709232
167.084946	1247.354614
178.067352	38.403587
178.077332	164.953903
179.085815	268.636322
181.099777	201.70607
190.063751	170.414566
192.081009	232.223373
193.079376	77.015457
204.080521	62.563648
207.084183	64.597679
207.091309	275.954163
209.040588	70.844604
218.095795	45.094269
220.10054	283.501404
225.061508	234.967834
236.052277	98.315506
239.065735	88.507996
246.103546	344.782684
250.054077	155.345474
250.062668	49.696301
251.071716	119.499161
264.057068	170.924255
278.075073	457.730652
278.086304	42.248108
279.071808	87.289169
279.082092	1246.003784
298.002686	42.536217
325.020844	236.605042
358.001068	1103.869263
359.996368	324.9888
385.995667	2186.135498
387.993378	1278.804565
404.007324	1380.953735
404.039886	32.038162
406.005707	880.364746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220210
PEPMASS=303.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=formestane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=C(O)C(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3
INCHIAUX=OSVMTWJCGUFAOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220210
SCANS=8727
43.005886	105.020828
55.009277	28.942505
55.04657	89.455978
57.025944	124.421089
57.032574	27.968657
67.04895	356.313232
71.043159	21.679579
77.033546	57.771198
79.050621	192.592682
81.066162	81.848816
83.045242	22.751392
91.051727	187.883179
93.067955	43.235653
95.047493	193.502182
95.083092	121.542999
97.06279	161.438766
105.067947	122.792427
107.08551	44.634499
111.042778	37.308498
113.059013	747.918945
119.082336	75.311111
125.052872	31.185184
125.058464	483.820312
125.067703	17.703053
129.069962	33.542301
131.086838	92.130264
133.101334	63.495777
135.115753	27.986511
137.057907	24.714607
139.07605	34.244354
143.084824	100.3909
145.101624	98.67244
147.114792	32.14753
161.133209	131.287369
173.131729	43.637093
175.149139	19.765211
183.119156	59.508743
225.167236	15.742257
267.175476	35.46777
270.162628	29.774023
303.194061	60.059521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220211
PEPMASS=362.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=14165-85-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(S(=O)(=O)c1ccc(C)cc1)C2C
INCHI=InChI=1S/C19H23NO4S/c1-13-5-7-16(8-6-13)25(21,22)20-10-9-15-11-18(23-3)19(24-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3
INCHIAUX=HUIUFNOUWOJTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220211
SCANS=8728
45.023129	128.350754
55.045956	105.733536
65.032433	1026.981445
77.035286	255.00061
79.050705	263.75769
91.051537	17803.552734
91.062836	224.184555
91.739616	22.767952
93.06707	221.675858
103.052246	114.424088
105.06913	1097.039673
107.044044	89.680992
107.047874	325.902557
109.063545	509.309692
115.053284	770.598511
116.048714	110.097992
116.061821	578.216919
117.068863	1394.866333
118.041161	107.965645
118.064323	123.788918
118.076035	67.206772
119.049133	335.50116
119.058823	797.357056
119.084	884.774292
120.04361	188.804062
121.064461	1323.38623
127.052704	184.928894
128.060837	599.190308
129.069	1090.830444
130.078033	293.343506
131.048492	439.626099
132.042374	179.616623
133.064758	1185.805176
134.03743	162.600876
134.059555	767.379578
135.043289	324.734406
135.079834	390.16803
137.059113	338.161713
143.049271	97.135208
144.056183	827.083008
145.064285	3183.950439
145.08815	108.848907
146.05751	281.158661
146.077484	143.863525
147.079742	2443.213867
148.039932	120.855499
148.052002	124.194695
148.086761	176.389709
149.059662	891.032288
151.075455	801.068726
155.01619	878.82959
157.064087	61.970894
158.071304	140.59375
159.06897	188.191666
159.080627	2195.054688
160.076202	2273.014404
160.088364	6762.352539
161.059692	1467.78894
161.067276	89.870331
162.053894	1048.323853
163.07579	317.976257
164.08345	720.747131
164.108551	164.532532
165.090988	1377.860596
166.103409	68.882965
174.067841	112.857513
174.089935	151.93689
175.075775	1749.136841
175.099411	2732.428711
176.06929	882.111145
176.083313	3667.382568
176.106354	190.473206
177.070648	114.022606
177.078339	2020.924805
178.099014	648.133972
189.092651	159.41153
190.099136	4097.831543
192.101761	13583.868164
192.117096	138.093613
193.510574	29.884632
193.540009	43.271931
206.117111	1273.328857
207.125824	3475.667725
208.088898	128.840179
208.121002	101.101982
223.112244	344.229523
239.107697	266.86087
254.130646	186.229263
361.218903	74.689346
362.146057	132.000198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220212
PEPMASS=470.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220212
SCANS=8729
254.041214	32.0
470.116089	358.0
470.129028	92.0
637.029419	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220213
PEPMASS=448.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220213
SCANS=8730
39.009697	337.467285
41.026562	988.754333
45.023071	1316.605713
57.062065	229.824081
69.064941	2675.626465
118.063515	110.266251
143.005478	5780.288086
143.014832	152.391403
145.002029	468.442657
145.050598	56.862499
156.044861	263.711792
158.058029	15.251658
184.042206	88.602608
186.056213	73.54248
201.039642	83.443283
214.048355	341.991272
245.04039	80.727562
273.031738	130.890854
344.048279	29824.214844
344.070496	52.512722
345.014252	15.748585
345.074585	118.508926
345.772552	41.667068
346.068207	66.884392
362.059937	1823.084473
364.056	419.721283
430.121948	15847.763672
449.134003	445.53891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220214
PEPMASS=571.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1
INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220214
SCANS=8731
39.010269	115.507301
43.006634	60.062508
55.046547	487.728546
67.049347	722.071045
69.064796	1463.078857
69.073814	66.93251
77.034508	159.132034
79.050468	121.419655
81.066689	1032.573975
83.082565	557.839722
91.052048	387.807281
92.047668	56.600529
93.06778	913.355835
94.061127	142.927963
95.047943	160.46312
96.077896	155.388412
97.061722	185.940735
98.094498	125.588676
104.047188	135.277115
106.062904	213.269958
106.077156	66.893967
109.086876	122.973251
110.095093	840.820435
111.079102	300.163971
112.11261	67.452789
116.049065	69.063942
117.055161	105.527084
118.064278	672.433044
120.04213	57.427933
123.091347	403.215393
124.074394	308.768127
129.04393	71.738602
130.065475	809.034668
131.060257	864.287109
132.044922	103.791138
132.056686	99.404938
132.070877	128.508301
132.082489	100.889267
144.068237	55.698517
145.075256	520.712769
146.060852	280.458832
147.055313	1387.372559
157.075897	429.320526
157.090668	69.817528
159.054718	67.306732
160.062256	286.948517
160.077393	16.956476
169.08699	111.434662
170.059906	192.866989
173.071014	357.115936
174.055191	64.220444
183.095657	189.458588
183.102554	50.365513
184.113022	345.780518
185.073959	146.520386
185.119537	492.32605
187.086807	43.448559
194.097488	204.061386
195.092438	61.029236
196.110916	514.909058
197.072769	66.679375
197.111633	52.878239
198.12793	1470.540161
199.08638	160.279968
199.126038	129.842026
200.141861	674.172058
210.09288	193.240555
210.132248	72.93853
211.122391	314.766937
212.106735	179.004105
212.130386	801.012634
213.13829	1500.089844
214.073654	343.359833
214.121078	92.880608
216.138062	120.675819
223.124207	68.231071
224.108246	439.800415
225.114609	1369.588501
225.124466	96.951538
225.137283	562.55481
226.110031	156.8069
227.118317	2810.294678
228.125595	3088.50415
230.120331	63.760277
230.145294	42.749054
238.085464	602.673035
238.153564	97.606407
240.146637	102.47924
241.133759	1247.809814
242.11882	78.848969
243.12793	58.478558
244.130478	75.616638
250.146088	56.968246
251.157013	71.368103
252.16127	148.740417
253.111282	322.131897
255.114273	127.099739
256.143707	222.314697
257.129181	175.412033
265.171509	319.042877
269.127106	226.152664
278.1922	288.007446
280.132202	465.199158
283.149658	110.206177
293.141571	214.678665
293.176544	437.167847
293.19931	667.044189
294.209778	292.835358
297.1604	165.168457
310.194244	80.327148
310.203796	49.783096
312.137604	37.519127
320.157806	65.397942
320.162231	123.62326
321.172943	2222.507812
321.197998	49.266975
322.225555	305.418365
322.234528	66.804634
323.175385	99.127899
323.241516	33.018608
325.2005	121.288063
335.169434	60.568401
337.191101	4887.341797
338.181885	111.720749
338.199066	22158.226562
338.218018	220.272812
339.22821	137.813492
340.508392	32.68692
341.225525	48.312687
366.217499	4603.054199
367.270569	41.91581
571.273132	94.794586
572.269531	41.951382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220215
PEPMASS=593.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(-c2nc(=O)o[nH]2)c1
INCHI=InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
INCHIAUX=DGKMBNVRIZTNTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220215
SCANS=8732
95.083244	96.0
121.10183	78.0
123.11512	65.0
175.148117	33.0
221.153229	124.0
228.118423	53.0
264.050995	73.0
281.250732	113.0
339.213348	153.0
361.187469	72.0
421.235016	63.0
531.29834	69.0
548.49353	92.0
549.244141	75.0
550.231079	48.0
575.390991	13.0
591.391541	64.0
592.931763	69.0
593.246948	2400.416016
593.275208	84.481651
594.221252	95.0
595.351196	54.0
597.775574	11.0
1026.641479	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220216
PEPMASS=579.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone farnesylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3
INCHIAUX=SBQAKZYUNWNIRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220216
SCANS=8733
38.95451	72.0
55.046089	283.0
57.026989	122.0
69.066681	101.0
77.036186	97.0
79.051086	91.0
81.068855	162.0
83.082962	152.0
87.042046	54.0
93.051025	29.0
93.067062	529.0
95.048019	99.0
95.083244	171.0
95.833687	25.0
97.06311	125.0
97.098709	90.0
99.093079	87.0
105.069603	147.0
107.08564	183.0
107.088684	102.0
109.09803	116.0
109.130844	37.0
112.08268	95.0
113.059227	103.0
115.075569	88.0
119.086281	174.0
121.097229	227.0
123.07988	219.0
131.084137	119.0
135.08107	79.0
135.113937	97.0
137.094696	110.0
147.075562	109.0
147.081268	307.0
147.878555	24.0
149.827347	28.0
153.090088	96.0
161.094437	168.0
161.133377	115.0
163.112167	201.0
171.0793	98.0
177.090714	27.0
191.179886	101.0
195.082443	60.0
197.094818	80.0
211.109833	75.0
215.140656	120.0
223.114838	146.0
237.124893	86.0
239.070938	28.0
239.620071	62.0
249.128677	69.0
251.144501	169.0
253.15332	77.0
265.123993	98.0
268.175964	108.0
269.118134	88.0
289.156921	249.0
289.178741	64.0
295.170746	60.0
303.140808	77.0
307.169189	246.0
313.179047	21.0
325.176727	88.0
439.36142	72.0
445.327087	84.0
461.415314	88.0
471.421448	76.0
496.52832	11.0
503.369171	76.0
578.371094	71.0
1286.434692	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220217
PEPMASS=440.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRA-0160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1
INCHI=InChI=1S/C24H23F2N3OS/c25-19-6-4-18(5-7-19)22-21(31-24(28-22)23(27)30)10-13-29-11-8-16(9-12-29)14-17-2-1-3-20(26)15-17/h1-7,14-15H,8-13H2,(H2,27,30)
INCHIAUX=QESXTNJNPLVEOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220217
SCANS=8734
42.022182	393.936371
56.041275	223.65831
67.047745	203.544922
73.004097	78.91011
79.048553	26.947903
80.044128	68.446281
82.061554	245.754654
95.070007	897.552124
95.990425	27.957802
103.051598	54.924194
108.078751	210.046906
109.042435	3523.624756
115.05294	429.10849
121.043243	108.269394
123.06044	117.341919
127.053612	314.263397
133.043854	1302.362671
135.060043	3212.442871
139.001495	208.004181
140.046982	96.334869
146.052353	5562.569824
146.068832	101.579124
149.074905	130.76091
153.016861	124.428276
158.037292	88.459106
160.055527	704.585754
160.067474	113.806259
162.069733	200.171112
163.093155	182.077438
164.009293	362.449615
164.086578	72.070015
171.046478	521.684692
175.091293	47.946857
176.083694	102.840805
177.016876	1461.809204
179.032593	2494.277344
179.054337	47.651035
179.0616	112.030243
186.037186	10.983424
188.086075	45.435959
202.102188	481.45636
203.060196	132.624344
204.027802	4021.165283
204.11853	5107.614746
204.135895	76.964821
205.469513	33.772846
206.007065	53.396938
206.023727	126.51577
206.044235	1819.796143
206.073486	52.379982
215.115173	39.243641
218.133026	437.820709
218.151886	71.203972
228.119171	57.123959
232.02269	8937.166992
232.03566	103.15361
234.017303	201.077667
234.037567	66.840469
249.049652	1785.976074
250.03334	1187.631592
251.032623	105.77507
251.067825	164.808472
261.050568	637.203918
278.075684	924.195129
279.061646	118.439034
292.089172	185.985062
330.10321	149.176239
338.1651	57.279621
338.173706	260.051544
397.154297	1166.455078
440.160187	7531.262207
441.354156	22.841089
441.715057	20.76856
441.946564	13.569744
443.211914	11.443225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220218
PEPMASS=469.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDN345 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
INCHI=InChI=1S/C28H34F2N2O2/c1-20-28(34-26(33)32(20)27(2,3)4)15-18-31(19-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h7-14,25H,1,5-6,15-19H2,2-4H3
INCHIAUX=OFRYIDMZALXALS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220218
SCANS=8735
42.022511	118.556473
57.057598	74.670273
57.061798	424.027496
57.065498	21.226084
57.070492	67.232498
67.048286	86.093605
68.043129	491.344727
77.033386	82.616821
79.050598	129.630753
80.045471	322.469269
81.053123	952.358215
94.063362	114.825722
96.067451	89.933937
96.07811	17787.009766
96.083641	106.390083
96.090141	207.890533
108.079102	370.768616
109.043129	2715.112061
109.688408	21.197287
110.094299	1574.864502
121.042595	140.139099
122.0951	126.707069
123.060074	227.211014
124.098068	112.219231
134.051025	25.537214
135.06131	95.190948
136.111557	198.939514
138.112015	50.458363
140.069992	3593.613037
140.078766	107.469612
147.055542	60.301403
147.060104	798.946655
149.075394	914.853333
151.123703	27.432154
183.063919	80.823479
203.066772	82.088272
259.378723	14.71139
274.140228	350.56897
274.150024	42.325565
340.112	16.243608
340.186462	12967.847656
340.233337	28.491236
341.177826	56.486687
342.182037	67.507362
352.18808	208.288452
369.214478	748.352234
413.202881	1676.741821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220219
PEPMASS=384.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220219
SCANS=8736
45.022247	1078.804077
46.054482	2939.291016
58.057625	103.781349
63.978817	443.662964
73.06041	200.737335
79.04937	170.582947
79.976166	127.286407
82.990089	308.06601
84.001091	122.632202
84.970947	101.310165
91.03775	129.103394
93.053772	401.720551
97.006889	161.922119
99.985229	104.759346
104.046616	995.520813
106.063469	269.83548
108.990776	14.781347
109.008202	166.566193
110.017059	842.363525
114.965027	78.57457
115.973984	373.381409
119.057358	60.147392
122.004906	485.690216
123.013565	626.673401
126.036789	187.359421
130.064346	163.894867
134.005249	718.453064
135.012878	3610.839355
136.031631	159.084885
137.02861	7092.599609
138.016937	251.510315
139.046448	79.677963
140.969742	155.68634
149.027878	99.447433
150.036224	325.872864
150.089157	136.554321
151.033478	90.850853
151.044434	374.974884
152.016785	554.095032
153.039291	75.988121
153.976532	93.127144
154.028641	93.932243
162.035568	553.947266
163.04451	4056.643311
167.116516	154.17952
179.041718	139.232285
180.046982	411.724091
190.000168	58.184772
194.063522	161.206772
195.072189	2975.315186
210.058792	936.835083
212.072342	89.298286
214.993744	1425.571045
216.990814	185.206772
217.01001	4746.838379
219.00386	240.452682
242.020309	144.813477
258.026093	590.075989
275.051331	381.54245
278.956665	4472.110352
280.95108	521.587585
280.971283	2557.740479
294.983398	89.276283
306.985474	895.601318
308.993134	80.550819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220220
PEPMASS=284.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amonafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220220
SCANS=8737
72.076233	123.844925
115.052658	3224.27002
140.048904	7815.731445
140.058334	108.901581
140.064804	82.645317
142.064301	5056.951172
143.061859	56.688431
160.076782	134.590881
167.059937	4473.571289
167.077408	112.132744
168.070435	77.48584
170.059708	3768.082764
185.069519	388.484436
195.055252	10095.952148
196.07048	134.202576
213.059982	58.16489
213.064255	112.682022
239.081223	29340.392578
239.100189	51.747025
239.529984	14.477671
239.539719	16.839008
239.857147	36.112503
240.149124	10.206539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220221
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dobutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220221
SCANS=8738
36.993713	67.245178
58.057606	481.714661
65.03196	1364.007812
65.037727	155.027832
65.047752	26.553684
77.034134	2231.520264
79.050011	1182.300903
81.06575	349.389801
91.051132	16809.025391
91.059608	180.650299
91.062721	115.372284
95.048981	80.724594
105.042404	120.728958
107.033508	68.741783
107.038132	165.711182
107.047188	33921.761719
107.060287	224.42514
107.770561	34.4571
109.062561	749.80658
119.047905	6801.13623
137.059204	15527.850586
137.074692	124.619698
154.086761	195.47644
166.122849	280.238037
302.174622	560.662781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220222
PEPMASS=300.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACONIAZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1
INCHI=InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)
INCHIAUX=MDFXJBQEWLCGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220222
SCANS=8739
36.993217	60.984829
39.010258	66.296745
50.00687	112.029305
52.022186	139.797882
54.024933	97.43676
65.032524	662.698364
66.02755	1021.725342
77.033936	574.785522
78.029274	2030.043701
78.949951	31.008776
79.037277	25387.078125
79.047569	307.551208
79.15107	53.59499
92.020744	63.91362
93.029716	494.024994
93.041298	1242.367065
95.058212	650.362244
96.042595	150.490295
102.03241	323.155518
104.046715	456.901184
105.042633	6902.536133
106.026764	1278.789917
108.043396	94.521782
119.047699	188.435684
120.043228	2660.010986
120.054253	632.195984
121.038315	7691.32959
122.046906	328.025024
123.054024	2158.528076
130.038437	158.575729
132.043579	1795.257568
135.043091	323.261475
138.065872	313.252869
148.049576	218.856369
164.041687	113.582832
177.066467	92.721764
242.094604	454.116394
254.091995	1504.793945
300.098572	730.872864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220224
PEPMASS=387.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olamufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(c(N)c(F)c1N1CC(N)C3(CC3)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23FN4O3/c1-9-16-13(18(26)11(19(27)28)6-25(16)10-2-3-10)15(23)14(21)17(9)24-7-12(22)20(8-24)4-5-20/h6,10,12H,2-5,7-8,22-23H2,1H3,(H,27,28)
INCHIAUX=LEILBPMISZFZQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220224
SCANS=8741
39.00967	403.419983
41.026108	290.759918
43.030121	258.229248
53.031075	140.973022
55.009216	103.070618
55.033104	101.469627
67.04673	171.699844
69.063873	199.628601
77.035019	244.563354
79.04995	839.146301
80.045372	165.221741
81.065811	239.684601
82.061798	364.652252
91.050682	129.172272
94.062691	289.145691
96.078209	372.370026
116.04879	143.826477
128.048737	169.145905
128.058777	115.666946
129.068542	202.657547
134.03981	149.718597
139.054123	196.159729
142.064575	126.899712
148.054977	1163.278564
155.060043	920.135742
156.045273	279.2146
156.079453	440.06134
161.060638	168.653458
162.057236	737.107666
162.070648	222.987549
164.051056	112.184731
166.064392	325.378723
168.068893	347.666534
171.05481	271.2211
173.052322	205.279572
175.066605	3055.599121
176.063293	118.738983
177.090515	95.73764
178.052032	346.48819
182.059341	106.524551
182.078659	102.815491
183.055908	1089.086548
183.067566	136.158295
183.091339	796.460266
184.067413	150.556061
184.075592	354.685516
185.051819	264.339935
187.066391	401.643799
189.04512	252.029404
189.067398	255.303955
189.081696	181.075699
190.051971	420.826233
193.071701	189.026917
195.055908	186.516922
196.078384	98.090668
197.071228	325.085205
198.063843	100.760788
201.046356	1049.545288
201.080826	166.205429
202.053802	3898.877197
202.062561	203.692078
203.061172	4714.784668
203.073563	96.987778
203.098083	279.696503
207.080597	336.972321
209.069977	186.440369
210.104721	111.077484
211.074326	174.045792
211.086411	1207.207153
212.082062	386.932892
214.065475	103.418694
215.061829	2561.961182
216.058746	506.129761
216.068542	2809.23999
217.064926	932.828918
219.093887	521.911926
223.074646	324.286377
223.08757	145.941223
226.097427	198.502518
228.057327	164.147263
228.069321	149.764359
229.076675	1047.044067
230.043777	169.773087
230.072144	3834.169189
230.085068	707.652649
230.106613	155.490616
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233.059784	157.933884
236.082031	324.599396
237.08812	324.575897
237.100555	141.679749
238.096664	344.089722
242.071793	132.728348
242.079407	100.317261
242.113083	122.813103
243.080078	831.236511
244.09584	96.132881
245.096115	211.068665
246.105392	530.077087
248.091568	95.317291
248.119095	1237.7677
249.100922	110.745461
250.095627	360.845245
250.111176	104.06794
254.07196	149.006622
255.09227	162.467575
256.089233	851.406311
256.123535	104.966766
257.070282	202.985962
257.084656	106.429626
257.102356	144.24231
258.103271	1680.205078
260.118042	867.410034
261.101929	181.237061
264.115326	651.279663
265.11972	1144.895386
270.10321	1614.022827
272.121521	126.690559
274.06189	197.67659
274.09436	157.912277
275.081696	1304.155762
276.113495	252.410477
278.128418	1895.305542
278.165314	103.886208
282.104187	246.615829
283.110474	676.638245
285.125397	1723.036987
286.098572	222.124771
290.127991	339.71991
296.118622	501.264771
298.0979	913.637756
298.135345	2316.876953
298.145142	121.81424
299.133057	252.918518
302.087891	101.229568
306.160065	632.727661
310.134918	439.094604
311.10498	260.526825
324.149689	751.435486
326.145813	108.500771
326.153992	139.158142
326.165741	20433.726562
342.122833	138.981888
343.182068	123.368607
343.192749	3892.509277
352.147858	453.677734
369.171783	1831.473511
369.188171	131.488586
370.155396	5002.33252
387.182312	729.088623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220225
PEPMASS=641.437
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cemadotin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C
INCHI=InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)
INCHIAUX=XSAKVDNHFRWJKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220225
SCANS=8742
39.009811	30.974083
55.045956	208.152557
58.058403	52.867062
70.059311	388.153412
76.243469	42.525127
81.679131	37.449665
83.25428	70.014191
84.077026	108.961906
85.085129	425.861237
86.070259	33.01033
86.093025	18498.339844
86.103119	462.026184
86.362053	51.048603
86.368027	36.567078
86.536987	38.340481
86.951668	11.965298
87.089287	57.357903
88.232155	15.214545
98.058517	245.607666
98.094398	50.044621
99.858994	36.200844
100.068855	29.783239
100.078529	47.698483
100.091469	64.850525
100.098579	46.123844
100.109886	60891.730469
100.121727	3446.193359
100.203568	31.630808
100.392883	29.302141
100.399643	134.811081
100.406136	118.084808
100.701332	11.849765
100.840469	13.123576
101.062988	14.830235
101.106895	209.783234
101.174339	20.213924
101.187904	10.321443
101.560112	16.36833
102.000343	11.249484
114.08358	52.85062
114.089928	1224.431152
115.228516	14.939417
126.051895	53.482048
136.113693	44.467503
142.085632	450.681366
143.106766	33.076817
143.118271	278.682129
144.100952	49.884953
144.120728	21.491501
154.15773	295.87677
154.172211	19.381929
155.164062	31.06632
169.170349	82.554596
179.106979	28.213579
183.148422	26.978769
196.133163	254.907318
198.150787	18.391882
199.180237	934.945862
199.195663	24.85951
205.133133	342.285522
205.150253	10.962496
227.164673	29.518047
227.175385	3720.82251
227.18988	38.37561
227.201797	13.249826
228.172516	106.841026
228.353287	13.804773
295.199738	197.364624
302.187073	225.362381
303.189819	12.459155
340.259583	5457.005371
340.271606	18.723265
340.288208	51.603615
340.29657	16.588093
393.009155	27.63863
415.269012	37.22464
437.311676	53.831501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220226
PEPMASS=432.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0249 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
INCHI=InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
INCHIAUX=DDDZBLNULGDPGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220226
SCANS=8743
38.00238	24.892981
41.013874	93.039429
42.022106	429.967224
44.038883	123.587891
55.008842	41.040604
55.04594	1050.484741
56.042107	375.218201
58.057308	96.43399
68.045494	109.338043
69.935623	86.471809
70.059532	5494.523438
70.85524	10.502115
71.067749	37.391758
72.075577	685.008423
72.081764	35.460194
75.737099	48.61739
79.049088	10.810818
83.069962	79.280876
84.077225	37530.554688
84.082024	33.657356
84.088974	445.806396
84.342842	57.158188
84.348557	59.263245
84.663361	23.457222
85.007698	15.874684
85.074265	88.18148
85.199814	33.876579
85.406487	24.73947
90.902023	13.482011
96.077087	106.069435
97.086716	176.609055
105.067474	96.741737
107.047607	77.722687
110.095009	299.779266
112.110588	13751.950195
112.119507	62.902515
112.127838	38.892578
119.083572	71.009277
132.046371	20.332294
147.080231	407.799438
184.037659	42.562634
218.1548	136.873367
285.083679	155.761993
301.07785	428.08313
301.091339	55.657509
313.07016	36.848557
313.079346	52.602467
323.109436	10.352068
327.083038	39.086311
333.088226	18.1189
341.108398	2485.886719
341.119415	39.147606
341.129059	139.654312
347.097992	238.12204
354.991364	24.841478
361.118988	154.458939
370.13385	126.062134
392.176422	211.778305
412.18277	1950.732544
413.709137	13.725437
430.172668	320.838776
431.942505	13.847014
432.121887	48.025009
432.155548	73.360062
432.189575	40232.652344
432.21344	267.189667
432.222748	16.142803
432.239197	14.117957
432.408234	34.797421
432.948303	45.204811
433.114929	42.095745
433.725952	42.115997
433.877472	49.13039
434.279572	21.034908
434.337738	28.868242
435.082916	18.81673
435.681549	10.986579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220227
PEPMASS=358.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=90450-01-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C18H16ClN3O3/c19-11-2-1-3-12-14(11)17(23)21-7-6-13(21)16-15(20-9-22(12)16)18(24)25-8-10-4-5-10/h1-3,9-10,13H,4-8H2
INCHIAUX=HFTSPQUXYIMHAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220227
SCANS=8744
38.001583	23.01696
53.029446	439.781738
54.025196	290.478058
55.04586	5378.666992
55.055248	82.321526
80.044632	150.262527
123.994644	69.719063
140.048233	171.890076
147.993454	453.261536
148.001877	57.39439
149.015396	86.822006
150.008102	108.580521
151.878738	15.982597
163.006958	83.339355
163.989334	193.089951
168.069443	187.816681
175.005463	57.4478
175.989929	129.448318
176.025925	113.207809
180.020279	45.404659
181.018417	106.410866
183.054825	68.556953
190.005508	117.80027
195.054382	21.82688
203.000854	138.364502
203.034653	113.361267
203.984604	161.786514
204.022552	48.162678
207.031998	115.485191
217.016541	347.214874
219.03299	344.583008
222.070206	58.025311
229.015671	147.278107
229.023422	55.102699
230.012192	281.259064
230.021439	60.760269
230.995422	3813.482178
231.03215	856.617981
231.77951	16.409237
232.053299	44.727837
232.239059	33.58387
232.991821	640.456421
233.010742	1742.875977
233.028488	201.242416
235.007584	498.201721
244.026123	189.043762
245.012741	66.247971
249.002899	33.915367
249.007828	752.243042
251.003174	170.19162
257.997345	56.345417
258.007019	1434.198364
258.04303	1054.74707
258.057098	58.911446
259.005096	57.135303
259.028473	358.920074
260.057098	228.444031
276.0159	438.032318
286.03775	12490.193359
286.050995	135.391342
304.048889	2412.823242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220228
PEPMASS=380.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=90450-01-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C18H16ClN3O3/c19-11-2-1-3-12-14(11)17(23)21-7-6-13(21)16-15(20-9-22(12)16)18(24)25-8-10-4-5-10/h1-3,9-10,13H,4-8H2
INCHIAUX=HFTSPQUXYIMHAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220228
SCANS=8745
284.037018	71.390991
326.031525	58.924065
380.08075	54.16021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220230
PEPMASS=283.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=135525-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1
INCHI=InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
INCHIAUX=MHUVLRNBDLFMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220230
SCANS=8747
39.009888	46.948265
42.021721	246.745087
53.029922	211.705231
54.026089	35.176994
56.027264	24.109243
56.041363	86.021843
65.032387	212.981186
66.03952	217.59465
67.012474	53.766155
67.050453	57.048611
68.043816	48.88678
69.065834	46.591728
70.02285	100.494186
77.033936	373.207642
78.03009	109.644699
79.037064	144.269989
79.049995	1264.943359
79.058006	39.757526
80.046127	180.120361
80.930664	20.354679
81.05278	48.557419
81.065872	983.414673
81.077461	47.185455
82.061806	38.9077
85.548454	21.850443
91.051132	557.401184
92.046356	172.932297
93.030708	277.543213
93.053932	410.385864
93.06707	509.524048
94.062187	2744.12915
94.068657	52.829613
95.072845	31.185757
95.083397	146.522751
103.053398	127.116959
104.0485	52.91972
104.061386	43.508705
105.068222	443.905182
106.062981	826.374573
107.030464	24.293121
107.061089	58.771847
107.071037	25863.513672
107.082909	283.549957
107.685783	12.573189
107.767586	17.193995
107.823288	12.686808
107.881096	13.435308
108.067612	104.083008
108.886887	38.373161
109.06147	60.558784
110.059036	113.892509
111.126175	16.205132
116.047623	52.210556
117.056564	84.856934
118.064407	223.619812
119.070992	31.990553
119.084282	85.911873
120.042633	52.44442
120.079819	387.541412
121.050423	202.768448
121.093063	16.990887
122.056229	16.999952
122.095406	9046.925781
122.108788	131.862381
122.155334	38.818741
122.99485	13.050177
124.075104	71.602982
129.067825	126.05249
130.064194	87.909508
131.072418	141.859726
132.078247	65.204483
133.051193	25.5851
134.059784	1340.431274
138.091461	94.577194
146.060425	247.264664
146.094055	47.999859
147.061554	44.820473
149.901047	19.707115
149.965225	21.17919
150.020538	18.510529
150.07048	58.392422
150.077454	100.377174
150.09082	50379.695312
150.106339	291.618774
150.210205	12.800354
150.446747	36.882172
150.596634	20.805468
150.629745	18.734337
150.919724	13.235594
150.950638	12.797332
150.960144	21.222227
150.966599	47.967571
151.027313	21.934553
151.082153	35.485455
151.087311	49.600388
151.174347	23.212145
151.189438	19.065857
151.19548	13.384791
151.283203	13.571047
152.0784	17.639584
157.085739	46.955482
164.106354	560.436462
195.05777	39.498863
197.075195	15.622235
221.10405	41.392879
239.078827	20.668404
265.133301	235.60788
283.133972	72.697487
283.14389	6557.095703
283.166718	49.036839
284.129944	29.761236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220231
PEPMASS=419.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifendate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(OC)c2OCOc2c1-c1c2OCOc2c(OC)cc1C(=O)OC
INCHI=InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3
INCHIAUX=JMZOMFYRADAWOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220231
SCANS=8748
45.022202	351.633087
59.004673	152.834259
128.060745	115.644638
152.06189	72.419174
169.065002	115.060478
171.042923	67.915596
171.079407	79.081512
183.042587	109.544632
197.021118	70.884224
197.060806	42.130013
198.06633	78.226158
199.075012	241.241333
200.047989	47.318504
225.018005	51.259186
226.062912	76.358124
227.070389	230.369217
240.040207	87.922745
242.056885	73.857208
255.022995	73.2295
255.029541	185.843552
255.064804	421.802094
255.070831	42.814613
257.081604	70.725243
268.036346	84.889786
270.051331	297.047943
271.515869	14.909316
283.025085	296.714905
283.058167	198.490982
285.038788	52.915897
285.076141	815.721558
298.048462	344.81189
312.027161	87.432419
313.033844	2291.4729
313.070099	322.30423
327.050049	57.854176
328.008759	15.285822
328.040436	50.160591
328.057556	9208.177734
328.082733	112.378075
328.092102	24.199305
340.0159	253.718567
342.032562	56.938129
343.081177	5351.400391
343.101685	56.999069
344.048462	52.219555
344.071259	25.852627
355.043732	2664.537354
357.045349	43.494301
357.059509	956.419495
357.077484	11.725436
372.048767	233.675659
387.071899	274.240112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220232
PEPMASS=423.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Izonsteride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2nc(Sc3cc4c(cc3)C3(C)CCC(=O)N(C)C3CC4)sc2ccc1
INCHI=InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3
INCHIAUX=VMGWGDPZHXPFTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220232
SCANS=8749
56.041142	503.050415
83.082794	130.70639
84.076332	548.697876
86.055168	116.747513
91.05088	237.273743
95.081818	116.049644
98.056953	459.288086
110.058502	76.546097
112.074013	3487.583008
115.052299	63.143265
116.047852	626.3078
129.068588	431.096466
135.023605	172.36879
138.090637	393.633301
143.084625	261.896454
150.036453	488.662415
157.088806	101.042557
160.021683	426.232605
164.051346	190.702469
164.058823	74.375549
173.117752	67.580139
194.008011	1030.383423
228.137482	122.236885
284.057587	809.661621
286.053741	115.529076
392.113708	214.573059
423.155365	13628.94043
424.194275	52.605675
425.915131	10.44539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220233
PEPMASS=288.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=wy-47766 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C[S+]([O-])c2nc3ccncc3[nH]2)c1
INCHI=InChI=1S/C14H13N3O2S/c1-19-11-4-2-3-10(7-11)9-20(18)14-16-12-5-6-15-8-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)
INCHIAUX=SWPJMIZLPONDGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220233
SCANS=8750
24.595901	10.46451
49.636589	11.07098
51.023399	150.084503
58.719673	10.53549
65.038612	1177.863403
68.915077	56.915501
71.818031	10.46451
77.038597	2330.35498
78.046516	1377.618042
91.054054	7506.484863
91.060898	130.141968
91.068497	121.219215
92.036415	1844.666992
92.041954	114.05545
93.043999	607.42218
93.048714	237.40451
93.06987	72.057465
95.048027	138.41864
97.562927	10.92902
106.041252	1405.355225
106.047112	92.760986
118.039886	439.411407
119.047745	25976.033203
119.059944	133.329788
119.197212	10.53549
119.250496	17.432159
119.660759	56.825687
120.029381	59.529213
120.527176	29.25157
121.064606	12608.858398
121.078522	207.024002
122.359283	24.458233
123.663055	40.193146
125.01757	263.450012
136.050491	280.175262
138.012238	428.011597
139.02002	1490.611938
167.01442	28312.654297
167.029022	130.445679
167.038239	79.941574
167.113358	35.78706
167.401779	15.890391
169.305084	22.851763
186.371811	10.46451
270.068451	135.200378
288.078369	105.484306
307.72699	10.53549
373.482758	14.645099
708.012268	10.46451
765.466492	10.46451
831.128906	10.53549
1109.296509	10.53549
1162.95166	10.53549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220234
PEPMASS=284.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amonafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220234
SCANS=8751
72.080299	333.848846
115.054405	3701.672607
115.06443	76.638016
140.049271	11271.397461
140.062729	88.449646
141.048996	375.104401
142.065399	6734.61377
156.080139	275.354492
160.07402	190.794739
167.060257	6524.70166
168.076904	111.028008
170.059921	3868.518311
185.070282	686.680725
194.964828	28.789181
195.054642	10840.506836
195.088623	67.7276
197.229889	27.14924
212.070145	95.557838
213.064697	64.647423
239.081192	36774.136719
239.099609	37.966431
239.732529	11.442163
240.068588	76.382515
240.093277	342.193604
240.245117	41.938423
240.403091	11.115672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220235
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dobutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220235
SCANS=8752
55.018215	25.880486
56.025127	45.671371
56.049793	67.301697
58.065418	672.953979
65.039062	596.317444
77.038857	2578.29541
77.049141	148.662628
79.054008	869.859131
81.069405	238.246796
91.054207	13318.005859
95.048676	160.554337
105.045105	140.241379
106.997009	80.506104
107.048958	30635.580078
107.058968	131.601624
107.064308	106.609154
107.11451	18.487139
107.56472	41.054657
108.040703	36.850849
109.063789	385.528076
119.048965	4684.126953
137.05986	11530.956055
137.072342	134.920944
149.095505	259.240875
154.08609	500.664185
166.123566	349.448303
302.17453	604.543823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220236
PEPMASS=384.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220236
SCANS=8753
39.02095	113.041916
44.050457	87.866325
45.0336	935.908264
46.065403	2487.473145
63.985973	143.479752
68.98037	151.119232
70.994743	185.610596
71.048828	120.972527
73.065224	101.091759
79.979698	256.988373
80.049156	387.633179
82.064651	267.544037
82.993279	134.612015
84.00396	183.246384
84.999466	124.958084
91.041679	139.07872
93.056923	771.989807
96.003555	167.191437
102.967369	314.421967
104.049858	858.76239
106.065437	180.444351
109.015114	154.571503
110.018021	1263.013306
111.996109	90.359108
114.965889	115.036812
115.975945	173.385178
117.057365	270.298798
118.051216	43.958084
122.008263	249.175583
123.013	378.056366
129.059052	64.908241
134.005951	406.351166
135.013504	3823.301514
135.962921	67.726135
136.021698	5400.599121
137.029358	5904.494141
139.02623	161.027481
140.945053	74.703766
140.970917	128.536102
150.037125	145.684219
151.005234	146.048431
151.031982	198.044739
151.04509	481.919098
152.017151	449.759918
154.027557	114.225433
162.037491	1020.105652
163.044571	3711.284668
164.033524	121.893799
167.119415	114.33815
175.982788	226.401016
178.03157	189.917572
180.048431	251.241287
194.064331	150.739166
195.070602	2500.981934
197.086731	18.9646
210.057755	634.546692
212.090668	87.359108
214.993271	1387.224243
217.009537	4887.013672
217.790466	17.922684
220.94957	184.091751
221.934341	120.796761
223.947815	57.718212
232.946686	85.542618
242.014297	56.020958
243.025436	348.300171
249.929581	119.177002
250.963699	102.576614
258.027557	529.099426
275.050323	223.895996
278.956177	4685.789551
280.952972	180.346069
280.97229	2132.077393
282.965668	131.140198
306.98703	673.04126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220237
PEPMASS=440.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRA-0160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1
INCHI=InChI=1S/C24H23F2N3OS/c25-19-6-4-18(5-7-19)22-21(31-24(28-22)23(27)30)10-13-29-11-8-16(9-12-29)14-17-2-1-3-20(26)15-17/h1-7,14-15H,8-13H2,(H2,27,30)
INCHIAUX=QESXTNJNPLVEOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220237
SCANS=8754
109.043953	52.0
110.048332	122.0
139.003387	107.0
172.056442	88.0
178.011368	47.0
179.031219	148.0
223.922089	11.0
440.146942	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220238
PEPMASS=283.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=135525-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1
INCHI=InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
INCHIAUX=MHUVLRNBDLFMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220238
SCANS=8755
42.034691	195.936295
53.038845	159.131592
55.055027	52.816715
58.952522	13.667742
65.039337	168.499603
67.053627	87.677551
77.038628	74.55999
78.033966	12.757633
79.054375	634.09082
80.049225	126.640755
81.070137	358.738312
91.053993	479.848755
92.048561	172.801147
93.03466	122.06559
93.057693	687.01709
93.070236	217.861374
94.06501	1377.182983
103.054749	87.635689
105.070267	135.766632
106.065155	459.90506
107.072998	14226.621094
107.083458	162.467773
107.817375	18.891884
108.094154	29.90572
118.065727	115.305267
119.085587	125.543694
120.080727	249.158905
121.053131	132.587662
122.096512	5136.415527
122.106895	53.163208
131.073776	236.841995
134.059952	581.087585
135.067947	583.844482
138.090851	40.208496
146.058731	212.468521
149.997269	35.359577
150.018967	42.550735
150.0914	25380.607422
150.10643	197.109344
150.449295	22.027655
150.811996	38.367603
151.81778	18.270338
164.106918	715.177551
265.133301	99.438583
283.144104	3406.274902
283.155029	35.473392
283.170105	53.023773
284.139801	141.977631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220239
PEPMASS=469.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDN345 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
INCHI=InChI=1S/C28H34F2N2O2/c1-20-28(34-26(33)32(20)27(2,3)4)15-18-31(19-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h7-14,25H,1,5-6,15-19H2,2-4H3
INCHIAUX=OFRYIDMZALXALS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220239
SCANS=8756
41.038406	71.990166
42.034092	81.549652
44.05011	94.161079
57.069351	230.683395
67.052765	31.96727
68.050163	45.604767
80.0485	234.566254
82.06665	115.508064
94.063553	83.568771
96.080696	10208.289062
96.090431	63.102821
97.067398	42.92823
97.076424	66.906303
108.079453	144.856522
109.044525	1606.698975
109.088036	320.015747
122.097549	116.410904
123.060722	247.274979
136.112869	121.705536
140.065063	37.268093
140.070633	1062.549927
147.059647	291.999817
149.076324	253.052399
203.066071	154.050766
274.139618	171.738052
340.174835	49.584179
340.186798	6488.617188
340.203918	96.933945
352.188721	335.889709
369.212402	291.596252
413.204651	355.258514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220240
PEPMASS=300.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACONIAZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1
INCHI=InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)
INCHIAUX=MDFXJBQEWLCGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220240
SCANS=8757
53.038609	117.368294
66.033531	175.685364
78.034279	259.197235
79.041771	3045.238281
93.044098	202.366669
104.049995	160.156906
105.045006	658.461487
106.028419	155.967316
120.045166	397.528442
120.05764	83.640976
121.039291	625.760681
123.056732	159.558701
132.042511	100.536911
242.089844	78.557884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220241
PEPMASS=641.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cemadotin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C
INCHI=InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)
INCHIAUX=XSAKVDNHFRWJKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220241
SCANS=8758
30.833424	11.776958
55.05455	19.767878
70.065178	69.694145
84.081085	20.552164
85.087601	29.635763
86.096443	2410.094238
86.105492	53.103943
86.10865	18.280653
100.089821	20.120039
100.112015	8498.716797
100.120476	71.906937
100.126083	39.2775
101.108749	46.051094
114.090836	203.494171
142.085175	47.047321
143.119095	18.258478
154.158478	60.503891
196.134399	35.81892
199.180573	274.054474
205.134171	34.502602
227.17485	1089.429565
227.199539	11.342599
228.183151	31.646111
267.204865	13.299394
295.200104	21.716669
302.18573	46.547714
340.248047	81.482056
340.259003	1868.359985
340.273529	25.109838
340.277802	29.653685
341.267792	67.243614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220242
PEPMASS=432.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0249 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
INCHI=InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
INCHIAUX=DDDZBLNULGDPGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220242
SCANS=8759
70.065292	116.0
82.946487	103.0
84.080505	281.0
95.085876	123.0
96.056252	87.0
117.669182	11.0
120.090538	157.0
131.888138	11.0
153.092331	115.0
235.595947	11.0
275.024261	94.0
304.202301	61.0
430.177277	88.0
432.188965	294.666656
1115.152466	11.0
1175.292358	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220243
PEPMASS=423.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Izonsteride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2nc(Sc3cc4c(cc3)C3(C)CCC(=O)N(C)C3CC4)sc2ccc1
INCHI=InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3
INCHIAUX=VMGWGDPZHXPFTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220243
SCANS=8760
42.028999	118.0
42.04224	124.0
55.018906	114.0
58.028492	99.0
83.09388	75.0
84.079849	308.0
90.03199	98.0
95.084343	61.0
109.099724	100.0
112.074669	1110.129883
112.08754	133.0
116.04998	857.0
117.388245	35.0
119.070358	104.0
123.027321	97.0
129.057266	134.0
129.071106	260.0
136.032623	112.0
138.090149	77.0
142.06427	90.0
142.079254	116.0
149.134506	97.0
150.037415	117.0
156.091766	38.0
157.100113	93.0
161.0289	212.0
162.016068	90.0
164.055511	132.0
173.119034	89.0
176.053345	103.0
194.007843	387.0
229.141479	89.0
241.690598	11.0
284.054535	92.0
298.07547	144.0
351.100525	84.0
379.308685	74.0
381.149292	134.0
392.112183	157.0
393.46933	24.0
394.064606	27.0
408.127411	79.0
423.155121	3256.383057
423.198944	104.0
425.188324	42.0
494.292633	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220244
PEPMASS=284.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amonafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
INCHI=InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
INCHIAUX=UPALIKSFLSVKIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220244
SCANS=8761
115.054199	4808.489258
140.023621	17.98177
140.049393	11500.138672
140.068039	24.312845
142.065125	6344.671875
160.076813	258.356476
167.060593	7109.645508
170.059875	4710.036133
195.055725	10804.323242
195.073364	183.976562
239.081253	35817.835938
240.398895	27.211943
240.79039	35.476234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220245
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dobutamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(O)cc1)NCCc1cc(O)c(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
INCHIAUX=JRWZLRBJNMZMFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220245
SCANS=8762
42.164097	72.0
57.034531	103.0
65.040359	106.0
77.038872	107.0
77.043007	154.0
91.055016	1626.0
107.049011	3137.0
107.05867	174.0
108.50795	21.0
108.661797	23.0
109.064919	166.0
119.049271	525.876831
137.059708	769.0
138.102798	35.0
144.553345	13.0
154.084793	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220246
PEPMASS=440.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRA-0160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1nc(-c2ccc(F)cc2)c(CCN2CCC(=Cc3cc(F)ccc3)CC2)s1
INCHI=InChI=1S/C24H23F2N3OS/c25-19-6-4-18(5-7-19)22-21(31-24(28-22)23(27)30)10-13-29-11-8-16(9-12-29)14-17-2-1-3-20(26)15-17/h1-7,14-15H,8-13H2,(H2,27,30)
INCHIAUX=QESXTNJNPLVEOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220246
SCANS=8763
42.034565	359.333496
56.049828	264.746918
58.065144	79.265404
67.055061	211.825623
68.050179	33.545822
73.010666	51.357395
80.049484	34.167126
82.994713	51.62817
85.010155	61.465656
94.064156	66.118233
95.072929	952.152222
108.081367	109.759468
109.044579	2842.469727
109.052986	93.112648
115.054405	273.203949
121.046135	48.806389
123.02462	49.393818
123.060173	252.551254
127.054405	176.068314
133.044952	1143.237061
135.060806	3354.578613
136.072433	89.218475
138.999527	183.491425
140.050201	114.698044
145.04422	136.111588
146.052505	5440.11084
146.062546	220.744019
148.06691	48.083916
149.075607	143.803513
153.014999	130.564926
159.02002	56.739052
160.033264	62.088276
160.054672	736.209045
160.065109	152.769318
163.093506	41.96693
164.009262	97.693298
166.009903	32.527855
171.047531	465.860504
173.062393	228.612183
175.09082	81.01078
177.016876	1367.826782
177.024017	89.065468
178.014618	67.3703
179.032196	2975.751709
179.06282	88.964455
184.018692	68.330162
192.115784	44.346165
193.12027	56.009068
202.102768	430.16922
204.027802	3600.054688
204.117996	4745.427246
204.128326	143.414474
204.137939	54.13649
205.021164	72.226265
206.006882	97.436928
206.042618	1382.141724
206.053528	30.406897
218.13382	474.883942
223.03421	84.763214
232.022705	8422.697266
232.038712	167.126007
234.019012	114.803162
237.054703	57.590683
249.048889	1957.090576
250.033508	906.708008
250.043121	35.963264
251.058563	29.066046
251.065659	240.430237
260.091614	101.48848
261.049591	861.492249
262.108063	138.069992
278.06662	115.054214
278.075531	1070.403198
292.092712	121.733551
330.109283	129.282669
338.171753	450.652527
351.165985	36.762726
397.154541	908.881836
398.152191	56.489769
440.160095	9094.730469
440.19928	49.882923
440.235199	41.053497
441.158081	460.021759
442.171356	162.202911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220247
PEPMASS=469.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDN345 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1N(C(C)(C)C)C(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
INCHI=InChI=1S/C28H34F2N2O2/c1-20-28(34-26(33)32(20)27(2,3)4)15-18-31(19-16-28)17-5-6-25(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h7-14,25H,1,5-6,15-19H2,2-4H3
INCHIAUX=OFRYIDMZALXALS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220247
SCANS=8764
22.290638	138.0
41.039669	138.0
51.023331	122.0
57.070484	554.0
67.05481	322.0
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96.043541	93.0
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96.080963	23229.074219
96.088448	314.855408
96.098961	93.0
96.68029	25.0
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96.830139	38.0
96.941452	50.0
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103.053383	24.0
106.066154	121.0
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108.571762	21.0
109.045074	3341.0
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109.07312	94.0
109.089027	538.554321
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140.070618	3002.273926
140.107071	66.0
142.483643	34.0
147.060425	641.931274
147.065262	99.068748
147.077621	89.0
147.083344	93.0
149.077591	967.0
163.014832	61.0
167.149536	11.0
183.062424	166.0
203.068344	66.0
243.097046	93.0
244.099625	91.0
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274.132812	152.749161
274.141174	141.250839
337.166321	33.0
338.179352	108.0
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340.108551	97.0
340.137543	119.0
340.167633	165.0
340.187622	11590.861328
340.209961	47.0
340.218628	32.0
340.891052	33.0
341.088287	54.0
341.111481	56.0
341.201355	391.704376
341.29715	48.0
341.401611	11.0
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341.790588	20.0
342.069397	39.0
342.554688	21.0
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343.246857	90.0
343.331268	52.0
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346.203766	49.0
352.188019	194.0
369.201569	103.0
369.215607	785.0
369.231232	65.0
370.188538	117.0
371.486053	42.0
413.20047	687.223145
416.256409	31.0
416.637817	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220248
PEPMASS=384.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220248
SCANS=8765
41.039867	241.601578
44.050377	140.422562
45.034126	1973.751587
46.065666	4020.239746
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58.065552	187.851166
65.039093	109.712791
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71.049423	508.317383
73.065063	349.45578
79.053879	191.10379
80.050362	451.240753
82.06443	88.353378
90.033516	123.290222
93.057411	995.785217
97.01059	294.882751
102.968185	183.169952
104.049782	1216.080078
106.066208	430.027161
108.003441	183.694778
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110.018456	907.073792
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119.061455	98.003021
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127.021584	89.810539
128.049057	126.902252
134.006454	424.983032
135.013733	4492.564453
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136.030869	122.460045
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150.037552	323.452423
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163.045044	5700.534668
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178.035278	99.451126
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194.063339	352.566986
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195.085709	78.428604
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210.05983	413.195496
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214.994217	2184.052734
216.990631	237.052704
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221.93367	391.015076
231.026352	131.051086
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242.019028	98.583466
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247.020905	112.312744
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258.025879	512.378723
275.053955	502.581085
278.956146	5572.236816
280.952179	376.577911
280.971893	3954.75415
282.967834	159.397034
294.987885	169.201538
306.987335	748.678955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220249
PEPMASS=300.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACONIAZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccccc1C=NNC(=O)c1ccncc1
INCHI=InChI=1S/C15H13N3O4/c19-14(20)10-22-13-4-2-1-3-12(13)9-17-18-15(21)11-5-7-16-8-6-11/h1-9H,10H2,(H,18,21)(H,19,20)
INCHIAUX=MDFXJBQEWLCGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220249
SCANS=8766
65.037048	135.837952
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121.039093	885.521851
123.054382	318.350433
132.044083	270.785706
184.075699	40.835625
254.091934	196.850067
300.101837	125.647758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220250
PEPMASS=641.439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cemadotin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCc1ccccc1)C(C)C
INCHI=InChI=1S/C35H56N6O5/c1-22(2)28(37-32(43)29(23(3)4)38(7)8)34(45)39(9)30(24(5)6)35(46)41-20-14-18-27(41)33(44)40-19-13-17-26(40)31(42)36-21-25-15-11-10-12-16-25/h10-12,15-16,22-24,26-30H,13-14,17-21H2,1-9H3,(H,36,42)(H,37,43)
INCHIAUX=XSAKVDNHFRWJKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220250
SCANS=8767
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114.091568	765.109558
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154.121826	17.893082
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196.133102	88.164101
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205.134262	208.468719
227.175552	2237.912598
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295.203918	89.136787
296.2052	35.002918
302.187195	89.797707
302.194336	19.910919
303.192047	43.376934
340.246063	113.263786
340.259705	4207.65332
340.277557	44.693954
341.254333	146.611832
415.269897	17.565966
416.273621	32.737663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220251
PEPMASS=432.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0249 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OCCCN2CCCC2)cc1
INCHI=InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3
INCHIAUX=DDDZBLNULGDPGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220251
SCANS=8768
42.034145	412.680267
44.050205	234.966507
55.054367	419.119629
56.049404	227.416962
67.054482	38.742756
70.06517	2479.051025
70.072372	72.767143
72.081375	195.161224
79.054153	88.76889
82.065819	105.317108
84.080978	13721.381836
84.090416	239.161804
85.078362	32.007229
91.05381	72.085365
105.069687	123.869408
110.095764	51.114845
112.112099	5374.117188
112.121254	37.322746
147.08168	135.223053
218.151474	65.73597
301.081177	32.203724
313.078156	59.999767
341.109863	1239.435303
342.10498	24.257627
342.121033	30.641603
347.096954	42.390396
370.135101	11.886292
412.163177	25.159054
412.181763	778.877075
430.165833	192.480133
430.174072	18.038155
432.188812	17524.392578
432.213043	108.121346
432.218536	47.55175
432.233032	34.883263
433.27002	17.893734
434.201019	37.267494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220252
PEPMASS=283.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=135525-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c(=O)c(CCc2nc3ccccc3o2)c1
INCHI=InChI=1S/C17H18N2O2/c1-3-12-10-13(17(20)18-11(12)2)8-9-16-19-14-6-4-5-7-15(14)21-16/h4-7,10H,3,8-9H2,1-2H3,(H,18,20)
INCHIAUX=MHUVLRNBDLFMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220252
SCANS=8769
42.035069	209.342697
53.039268	149.854431
54.033848	68.9142
56.049591	82.852821
65.038658	188.531265
67.055519	66.690979
70.02877	182.610718
77.039276	302.142731
78.034279	96.034256
79.0401	73.956123
79.054153	1004.66571
80.049065	122.509079
81.07019	1145.363892
82.065857	59.778126
91.054138	481.946411
92.049675	253.945969
92.061935	64.553185
93.034157	193.108109
93.057152	532.446228
93.070206	390.910065
94.06543	3045.965088
103.054031	103.735107
105.070335	446.108582
106.064568	697.77594
107.062851	110.851074
107.073006	23279.820312
107.079475	71.871452
107.085548	243.273865
107.668312	17.809946
108.044106	13.294301
108.06913	145.57756
109.065437	91.516724
110.060425	96.138779
117.058044	105.446953
118.063576	132.895599
119.085121	164.989777
120.081306	335.204651
121.052544	181.683548
122.059418	40.101284
122.096535	9598.719727
122.108765	79.751228
123.1054	40.171806
129.070358	67.377945
130.065231	41.87265
131.072968	260.504089
133.052872	173.30246
134.060196	737.000671
135.067749	1288.020874
146.05925	70.21299
149.923981	10.084362
150.058716	113.571053
150.079422	82.988159
150.091278	42619.582031
150.105118	165.603622
150.192596	39.226601
150.828033	19.464905
150.846085	17.495468
150.975616	13.14818
164.107407	732.73291
265.134552	189.123016
283.135498	63.480629
283.14386	5911.579102
283.169403	40.254559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220254
PEPMASS=374.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Valine, L-alanyl-L-glutaminylglycyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
INCHI=InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
INCHIAUX=DXRXYJYFADHAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220254
SCANS=8771
25.047762	133.0
31.730099	11.0
41.001823	11.0
44.040237	294.0
52.911053	11.0
67.599762	11.0
72.076981	87.0
73.198868	32.0
82.061127	98.0
83.057587	278.0
84.039803	248.0
89.069481	168.0
89.754959	25.0
91.698402	11.0
101.843399	11.0
101.881447	11.0
110.002106	11.0
110.058121	117.0
112.060944	101.0
118.087273	91.0
120.042755	95.0
129.100876	101.0
133.996948	11.0
134.324417	11.0
154.586014	11.0
157.221695	11.0
182.674713	11.0
185.091995	99.0
226.527039	11.0
253.17572	116.0
263.352112	11.0
296.129333	75.0
305.184082	20.0
370.947296	11.0
425.824585	11.0
498.69342	11.0
551.362854	11.0
596.53656	11.0
689.444519	11.0
693.905518	11.0
769.640686	11.0
777.678589	11.0
805.230591	11.0
869.962036	11.0
877.780273	11.0
885.072693	11.0
891.963745	11.0
996.470825	11.0
1059.852661	11.0
1090.149048	11.0
1175.680176	11.0
1236.628418	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220255
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eucatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C
INCHI=InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3
INCHIAUX=QSAVEGSLJISCDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220255
SCANS=8772
29.437094	23.527954
39.013386	44.528831
41.028343	399.665222
42.024059	544.872192
43.008766	124.592545
43.044941	393.708191
43.445606	22.160059
44.040237	114.188728
51.015011	48.047577
53.031113	82.801231
53.815388	24.404785
55.047386	528.343262
56.042805	1051.782471
56.047356	30.675283
58.02771	74.654251
58.03772	52.659405
58.044868	77.663696
58.058746	45677.484375
58.06778	459.901611
58.280231	53.651623
58.283848	38.167313
58.476864	13.996782
58.598019	31.301931
58.65213	11.913392
58.79435	21.472811
58.87233	18.256514
59.055824	155.513412
65.033501	334.475616
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67.049385	5717.972656
68.044334	86.763542
69.065559	618.302124
69.071945	39.966438
71.044754	144.594681
72.076637	1478.796265
77.034592	561.258118
79.03759	29.041286
79.050621	4699.996582
79.059021	35.189278
80.058655	55.853943
81.066765	2154.802734
82.06234	414.856873
84.070732	37.305519
84.077736	2706.746094
84.082443	51.397015
84.088943	23.29788
91.051102	238.742081
94.064987	17.776045
94.075272	183.06665
95.046844	33.893715
95.08477	17.921959
96.079239	26.620291
97.086411	179.471756
97.099152	44.867504
98.094185	467.856354
102.089867	439.798187
105.031822	37.007137
105.068481	69.333542
107.047401	1621.382324
107.083923	336.11731
109.099663	4183.576172
110.108757	34.750675
120.079414	92.170937
124.111603	90.108253
129.068344	75.228325
135.043564	33.807812
138.126877	192.360687
140.142944	2723.695312
140.150726	44.893974
140.159149	48.257099
145.101807	151.216309
148.07518	58.101822
148.11293	155.434067
158.154327	737.454773
185.094833	59.148159
192.104294	73.296089
197.133087	97.453491
243.137955	39.355415
246.186539	132.4646
261.147644	54.345875
292.189972	5092.269043
292.199707	238.030075
292.211639	14.395029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220256
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Heterocyclyl carbamate derivative 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1
INCHI=InChI=1S/C26H29N3O2/c27-23-13-7-8-20(18-23)19-29-16-14-24(15-17-29)31-26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24-25H,14-17,19,27H2,(H,28,30)
INCHIAUX=BUXIWTJVINPFPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220256
SCANS=8773
24.861645	85.0
28.690262	11.0
36.003502	87.0
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42.023472	407.0
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84.173355	27.0
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106.011192	51.0
106.063705	53275.0
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106.951241	25.0
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107.26754	23.0
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107.942757	23.0
108.323318	28.0
108.919174	23.0
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115.436295	50.0
120.080612	126.0
135.091858	99.0
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144.081268	108.0
167.076416	118.0
167.085388	1005.0
167.09671	105.0
169.106583	36.0
172.491302	50.0
189.138733	4075.053711
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207.141891	84.0
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222.385742	11.0
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488.698914	11.0
564.435669	11.0
572.403992	11.0
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969.50824	11.0
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1003.861267	11.0
1204.473511	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220257
PEPMASS=415.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1394033-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12
INCHI=InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
INCHIAUX=CLGCHUKGBICQTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220257
SCANS=8774
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354.127411	629.578003
357.101868	88.040718
357.108185	317.89267
358.102051	1282.249634
359.101196	91.966072
360.119446	413.023346
367.128418	108.967804
373.108337	59.400433
373.120544	105.798462
373.138184	179.627335
374.133087	3098.107666
375.130219	106.166626
375.155853	51.456589
386.132416	184.386826
387.128693	6544.108398
387.152496	106.204269
395.149261	108.07502
415.160309	17880.648438
415.183777	163.94223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220258
PEPMASS=506.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hepronicate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1
INCHI=InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
INCHIAUX=GUIBJJJLGSYNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220258
SCANS=8775
41.027985	164.189377
43.043606	96.067459
49.508812	10.235442
51.014492	557.884216
53.032097	222.286514
55.047516	816.872925
67.049042	2185.951172
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78.030098	30957.855469
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79.041588	92.789215
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80.046387	793.073914
81.066658	7676.824219
83.081673	82.921082
87.385292	89.352882
91.051804	155.715698
93.06781	392.967163
95.083389	5233.289551
96.042908	151.2509
99.042419	89.257835
106.027344	79183.90625
106.039284	652.220215
106.122238	15.701421
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106.752594	34.979939
106.896111	28.164019
106.951149	17.088135
106.987549	22.892387
107.024017	329.044342
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121.100311	46.448696
124.038673	18423.130859
124.051674	233.26889
124.97995	32.782074
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130.0634	169.316071
137.132675	613.437317
178.083389	82.315323
185.070892	446.556427
229.06102	2313.913818
260.16391	1657.596924
278.177338	94.574097
339.212952	45.178608
383.195435	2138.779785
507.231567	350.101074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220259
PEPMASS=415.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefrotil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1
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INCHIAUX=QFTZCQVZVRVDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220259
SCANS=8776
58.05859	180.544922
89.037117	135.053116
111.025566	188.984924
116.047897	404.998962
117.056465	1502.291626
126.034363	94.24984
130.065048	324.786896
144.043732	770.172485
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161.070328	202.999344
161.10759	116.855743
173.106873	2290.283203
174.049057	37.818359
174.114853	53266.246094
174.131058	305.597382
174.141006	83.325249
174.177155	37.605904
174.497238	61.514759
175.01973	21.59082
175.073761	23.818359
175.211151	23.575737
175.695068	10.643934
200.118637	178.560654
201.063568	64.091148
201.102234	52599.886719
201.120407	459.708984
201.976898	25.954752
202.079681	50.235405
202.096268	360.371948
202.331955	20.984917
202.518509	37.681965
202.544403	34.469509
202.582245	27.379015
218.088608	52.166557
218.129105	3480.341064
230.129257	321.711121
235.088821	75.871475
242.109558	40.818359
242.128876	11200.520508
246.105377	162.264526
258.106445	511.114105
258.123749	1338.29187
270.124329	253.544922
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274.115356	108.893768
275.108734	10729.942383
276.095062	120.68647
276.134247	133.780334
301.089569	56.946884
302.095184	5822.833984
311.186188	126.666237
328.148804	1008.141235
337.1604	92.886559
338.172485	558.428162
343.159332	126.484596
371.153717	1154.35144
415.142517	1580.776367
417.143005	102.189507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220260
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Golotimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=CATMPQFFVNKDEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220260
SCANS=8777
39.013103	65.034966
41.02869	385.918488
45.010445	63.842999
56.042717	1137.859375
77.033669	52.756107
81.041901	53.869152
83.057823	95.896317
83.993591	42.285694
84.041344	10170.329102
84.052063	43.616962
84.652565	13.053905
85.024803	93.530083
85.038788	62.760277
91.051628	540.226868
102.052864	203.912476
104.049744	34.513
108.041916	59.201832
113.704254	27.92956
115.052803	985.514038
116.048584	127.036781
117.056297	377.99826
117.068733	646.24292
118.064186	7518.80127
118.0755	201.548492
118.08194	47.47871
127.051857	221.22493
130.049637	697.18042
130.064301	860.748291
130.074585	75.86499
130.886963	22.670624
132.079987	2495.416016
132.091599	61.887886
142.064804	1226.896484
144.080795	3416.708008
146.059891	9625.275391
146.069626	305.359741
146.175064	30.534134
147.056168	103.551094
158.058594	59.568302
158.084915	52.066811
159.091843	2559.922363
160.076523	197.896179
169.077026	77.337135
170.060211	1220.10144
188.070312	10702.020508
188.079681	58.481236
188.090851	81.035942
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205.098709	153.302689
225.102905	1826.05188
225.122559	31.582254
271.109741	97.101051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220261
PEPMASS=333.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCP-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1
INCHI=InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19)
INCHIAUX=PUPNJSIFIXXJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220261
SCANS=8778
43.007828	19.727945
51.016117	147.578522
65.033066	184.676453
67.0504	32.379307
75.98101	96.292953
76.02684	133.655609
77.034935	3660.864502
77.039543	67.723038
78.483505	10.512691
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92.023582	62.162281
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102.032745	193.356277
104.023811	1078.208374
104.047958	1317.289917
104.057159	49.892967
105.031799	2324.007812
105.043648	213.386765
107.084091	100.17395
110.058784	650.693359
110.070221	25.271675
111.078255	12.700285
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120.018555	143.807999
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130.040039	185.138702
132.04393	1266.552612
140.999954	38.813179
151.991989	37.603287
168.995483	2075.5
196.006546	8249.09375
196.037582	55.748764
197.000839	120.149147
198.000137	65.524117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220262
PEPMASS=298.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y48NWN4BHC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1
INCHI=InChI=1S/C19H20FNO/c1-21-11-15-10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)22-15/h2-7,9,15,18-19,21H,8,10-11H2,1H3
INCHIAUX=IBWCRYXZCIFQHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220262
SCANS=8779
40.042484	36.486141
41.027988	76.985039
42.023682	282.57254
43.008003	88.178864
43.043465	26.630415
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44.040119	2258.463867
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53.031544	91.654099
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67.037407	324.343689
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70.060837	746.694031
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82.061684	4803.293457
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100.07386	1747.744263
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221.076462	944.340271
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223.083603	19.836937
223.091568	12675.458984
223.102921	64.501579
223.109604	36.206333
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224.080505	32.046978
224.089706	14.259608
224.636841	12.051391
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280.149872	601.711426
298.159821	1104.17627
298.173401	33.108658
299.175629	18.438684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220263
PEPMASS=374.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Valine, L-alanyl-L-glutaminylglycyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
INCHI=InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
INCHIAUX=DXRXYJYFADHAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220263
SCANS=8780
36.811634	141.0
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166.04921	819.971375
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183.076462	466.0
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192.034393	118.0
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285.155914	511.39624
286.13916	115.0
313.150879	108.0
322.155731	64.0
437.922485	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220264
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eucatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C
INCHI=InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3
INCHIAUX=QSAVEGSLJISCDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220264
SCANS=8781
39.023609	207.408859
41.039062	207.87796
42.035126	325.856018
43.054729	144.027054
49.256443	50.620987
53.038841	125.315872
55.054379	717.635071
56.049915	951.296021
57.070587	110.886177
58.047298	68.501038
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69.07061	358.88855
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77.038849	354.902252
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81.070473	1465.944458
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138.127274	56.70858
140.143417	1360.561523
145.100647	16.272779
148.112183	114.775566
158.155609	441.530914
246.18718	78.338493
292.190796	2507.379395
292.207764	106.085052
293.182434	116.806641
293.205048	43.81879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220265
PEPMASS=415.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1394033-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12
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INCHIAUX=CLGCHUKGBICQTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220265
SCANS=8782
39.023754	53.528526
42.03389	54.713219
55.029369	62.020264
56.049679	109.464203
65.038452	311.451874
66.034492	231.846756
66.045128	49.714561
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78.033073	72.830818
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81.044441	59.888893
83.059868	141.959564
92.049782	486.497864
93.045776	79.030807
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104.04966	49.669281
105.040924	53.675133
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106.03923	53.981148
107.059669	70.633644
108.055954	293.964203
117.04557	45.073269
117.056328	68.95504
119.060219	368.836945
121.050621	68.167915
126.015297	74.669388
132.054932	131.506363
135.066467	347.170227
136.085678	156.493408
140.030441	55.276676
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144.055786	74.84005
146.021072	468.209656
146.072754	47.390251
147.066452	332.144043
147.071976	155.459579
160.037048	403.566467
160.074844	45.085915
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173.031448	54.790802
178.048416	81.039925
187.04808	1315.711792
198.053909	62.526371
202.108795	44.436073
222.09198	73.751579
223.094345	47.176998
228.073563	258.44809
228.10878	56.779167
239.066711	67.362907
240.075333	433.59024
240.0961	170.740204
250.056183	80.242142
252.074829	330.632233
254.090027	73.153282
262.107239	72.177094
264.076202	217.326431
265.06012	46.338322
265.071808	96.947853
270.08252	46.288204
271.079742	169.400299
276.058563	47.106056
277.068176	405.920288
279.100708	63.598785
284.074402	82.958313
289.081573	69.491508
290.076477	69.11409
290.08493	85.028893
290.092712	130.643509
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292.078735	133.511887
292.107422	59.849419
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300.105774	74.606987
303.083923	293.812775
304.073151	67.59362
304.081238	958.981628
304.095825	61.750618
305.091553	58.547722
305.099304	72.755219
306.10376	73.643585
307.110931	75.485504
310.088074	79.986832
313.104767	117.255928
315.088257	60.064465
317.077393	60.445362
317.102478	54.631622
318.095398	126.313919
319.083679	57.224129
319.092804	223.146408
319.103516	62.87677
319.111969	112.325218
319.117432	816.386963
325.102448	65.932304
326.09433	104.001877
326.09845	99.213074
326.120056	46.756821
330.096466	549.164978
331.092468	209.547394
333.100891	103.708931
333.10791	244.116699
333.117676	103.817978
337.103638	115.059227
338.089111	59.998253
340.109497	54.820492
343.091278	219.255035
345.106323	1371.959839
346.091858	80.990707
346.128754	90.979942
347.123047	798.638062
347.134491	53.811211
354.130005	549.952087
355.127838	60.148621
357.100433	81.914497
357.108551	197.097168
358.102905	947.973816
371.11911	107.909637
373.109253	76.801636
373.139832	127.069962
374.133087	3257.535645
386.126099	89.524902
386.134674	96.091682
387.12796	5781.43457
387.154724	45.50489
388.153076	57.53204
395.154266	124.786461
398.138733	44.438641
415.142944	151.460907
415.160126	15527.354492
415.180206	137.24852
416.207062	45.222679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220266
PEPMASS=299.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cytaphat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COP(=O)(OC)N1CC2CC(C1)c1cccc(=O)n1C2
INCHI=InChI=1S/C13H19N2O4P/c1-18-20(17,19-2)14-7-10-6-11(9-14)12-4-3-5-13(16)15(12)8-10/h3-5,10-11H,6-9H2,1-2H3
INCHIAUX=SYGMWTYNSJGEGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220266
SCANS=8783
43.018036	39.006001
69.032936	24.948786
209.074722	37.963722
222.079025	30.867699
223.093109	53.742867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220267
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Heterocyclyl carbamate derivative 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1
INCHI=InChI=1S/C26H29N3O2/c27-23-13-7-8-20(18-23)19-29-16-14-24(15-17-29)31-26(30)28-25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,18,24-25H,14-17,19,27H2,(H,28,30)
INCHIAUX=BUXIWTJVINPFPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220267
SCANS=8784
43.03706	87.0
51.022835	56.0
55.054596	237.0
67.366707	11.0
76.926491	130.0
77.040199	164.0
78.034431	185.0
79.05529	402.0
82.065819	387.0
106.06559	4378.0
106.082901	80.0
106.465012	37.0
107.026459	22.0
107.11422	45.0
107.156487	26.0
107.215019	23.0
107.320755	53.0
167.083771	113.0
167.087784	194.0
189.138184	352.0
190.136887	96.0
407.635834	11.0
416.23291	93.0
752.54657	11.0
1228.436279	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220268
PEPMASS=506.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hepronicate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1
INCHI=InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
INCHIAUX=GUIBJJJLGSYNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220268
SCANS=8785
43.018517	27.712297
50.016762	31.603184
50.496918	34.951649
51.023235	685.167542
55.054325	386.89035
67.054329	825.059998
77.038116	81.144936
78.033974	12666.726562
78.044647	89.83123
79.055405	525.088989
79.066345	31.286816
81.069847	3579.352539
83.085495	70.283409
93.070435	109.190147
95.085938	2346.442383
96.044136	129.918396
106.028793	36052.386719
106.041084	353.728699
106.955811	17.326563
107.086189	24.21512
107.282898	14.177507
109.10157	19.21529
123.043205	25.56127
124.039345	6996.013672
124.048477	80.179321
124.056541	52.149307
125.037636	90.759384
137.131821	380.853271
155.142899	57.489605
185.070663	186.106842
229.060577	1221.363281
230.071518	147.844055
260.164215	917.518738
278.176758	44.481323
383.195343	865.016479
383.200623	121.609436
462.242371	442.308105
504.356049	19.400597
505.309265	34.665283
506.228821	939.646851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220269
PEPMASS=415.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefrotil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1
INCHI=InChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)
INCHIAUX=QFTZCQVZVRVDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220269
SCANS=8786
57.057915	143.559708
58.065765	244.407135
70.065147	366.554138
111.024834	114.943169
116.051239	149.068527
117.056885	475.502441
126.035217	103.851456
138.077606	78.960861
144.043777	463.75119
144.080627	117.801109
145.074585	211.522568
146.059113	212.444748
173.107849	1520.637817
174.10437	86.061462
174.115021	29013.724609
174.130203	409.896393
174.138382	29.948444
174.851227	30.109665
174.861603	20.878424
175.02858	34.802307
175.039749	13.332861
175.421967	20.950903
175.478195	21.973078
175.606522	10.367924
187.08757	93.69442
200.116699	137.61908
201.102219	32639.275391
201.118759	94.768959
201.129684	46.835941
201.732437	38.225109
201.991287	25.74213
202.315079	26.833107
202.404449	22.915155
202.927094	17.798874
218.129807	1191.400879
228.11499	123.352486
229.114883	29.197491
230.132233	308.459625
242.128784	6235.907715
242.14595	61.964252
258.105835	211.062744
258.124847	920.88324
258.134399	44.88813
270.12381	56.767982
274.100677	3675.02124
275.108215	7287.541504
275.122986	62.233799
275.15744	56.093132
300.079559	232.089569
302.096832	3338.475586
303.104492	277.909149
311.187866	47.794598
317.104889	304.938019
328.14502	556.800781
338.166077	101.767296
338.174561	259.339813
353.142944	86.411583
369.142914	41.490143
371.154297	729.390869
415.144684	840.052429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220270
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Golotimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=CATMPQFFVNKDEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220270
SCANS=8787
41.038616	347.458344
56.049812	562.170349
84.044456	8645.924805
84.056076	34.55479
85.029305	226.631226
91.055092	544.311707
115.054039	504.076447
117.058037	196.260498
117.069839	594.921875
118.065247	6156.946289
130.049973	552.277893
130.064316	1179.963135
132.08049	1886.565063
142.065445	955.584167
144.043564	132.862869
144.081024	2504.988037
146.06015	9090.975586
159.092285	2127.286133
170.059555	890.394043
188.070557	9672.837891
197.108597	186.410767
225.102997	1276.902954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220271
PEPMASS=333.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCP-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1
INCHI=InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19)
INCHIAUX=PUPNJSIFIXXJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220271
SCANS=8788
77.038811	1887.199951
95.050415	158.473755
104.026642	249.087631
104.049583	736.699036
105.034187	857.756226
110.05986	467.358612
111.042633	103.694748
132.04451	556.76593
168.995224	474.540771
196.006195	3166.696533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220272
PEPMASS=298.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y48NWN4BHC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1
INCHI=InChI=1S/C19H20FNO/c1-21-11-15-10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)22-15/h2-7,9,15,18-19,21H,8,10-11H2,1H3
INCHIAUX=IBWCRYXZCIFQHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220272
SCANS=8789
42.033966	119.275841
43.018314	20.9606
44.049988	1042.792847
56.049522	801.673706
68.049316	258.909668
70.064972	373.219971
72.080589	82.969849
74.060127	2184.482422
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82.065254	1806.658081
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83.073563	678.968994
83.082588	24.459049
86.059059	71.923164
91.054474	281.027466
100.07592	987.051453
103.052612	51.550701
109.04493	251.668198
115.054398	298.904053
121.04493	36.940483
125.03904	38.050785
127.054535	111.648987
133.043213	139.703232
145.045395	58.610748
153.069122	183.7668
155.060333	46.240818
171.060791	93.460541
173.052185	41.768044
176.060043	28.472622
177.068436	40.273308
183.060089	379.299835
190.076248	17.588049
191.08667	136.758133
195.056229	19.662354
195.061218	60.578461
196.067841	616.866516
196.077271	30.620586
196.085251	48.072231
197.075653	997.95166
198.075394	36.3498
202.072617	24.829626
202.078751	491.548492
203.08609	789.570557
207.060715	24.443712
208.065735	82.714783
208.073227	45.668392
209.076477	208.190582
211.084961	11.443482
211.091888	596.496765
216.093185	20.601753
220.068527	90.785355
220.083618	35.05191
221.075272	497.980621
222.076431	39.599228
223.091949	5876.443359
223.112549	13.721111
224.109879	46.08886
228.093628	47.229759
229.10112	377.522003
229.114365	47.380215
233.0755	611.345947
234.083908	1566.051025
234.107422	44.090855
237.10733	91.530861
247.090195	229.132324
249.107407	1509.727783
249.127625	18.936501
280.149628	308.097748
298.159882	505.207336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220273
PEPMASS=374.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Valine, L-alanyl-L-glutaminylglycyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
INCHI=InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
INCHIAUX=DXRXYJYFADHAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220273
SCANS=8790
42.034004	75.457222
44.049984	1723.758667
44.055389	133.180679
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101.07077	462.909943
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118.086357	376.400146
120.044273	370.31189
124.040848	11.206742
127.085587	113.69796
129.066086	192.036697
129.102859	195.0159
135.054108	25.281094
137.069321	19.005432
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140.081161	142.570511
141.06662	154.650238
155.081421	300.58551
155.085754	17.787319
166.050247	479.692352
168.077362	172.104706
170.063553	18.162685
172.109161	82.775932
175.108353	210.279068
183.071838	13.320057
183.076111	479.644684
186.086273	84.05043
194.092819	35.052746
195.07724	26.018167
200.10289	190.131042
205.062103	46.076317
222.088135	75.855301
223.070419	84.85273
240.130966	64.771133
257.123413	49.433266
267.143921	29.329824
268.129547	31.510208
285.154877	208.945663
286.139923	104.136086
340.155396	23.346588
340.1651	32.989323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220274
PEPMASS=415.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefrotil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccc(C4=NCCCN4)cc3)C2SC1
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INCHIAUX=QFTZCQVZVRVDTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220274
SCANS=8791
90.046516	77.163284
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235.090271	85.474464
242.128952	5145.781738
246.106171	139.678635
258.121155	356.743683
274.100922	3879.658936
275.10788	5668.817383
276.098206	180.301285
302.094971	3176.666504
304.09314	126.663231
309.170929	116.275505
328.147308	341.919342
328.164551	108.903069
371.154541	589.088379
415.143005	749.542603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220275
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Golotimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=CATMPQFFVNKDEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220275
SCANS=8792
41.039505	223.198578
56.049732	1268.22522
84.044525	8972.523438
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84.956505	41.484684
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91.054665	485.498993
105.067406	113.886566
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119.077026	43.63773
127.054871	112.654564
130.049576	389.608093
130.065018	904.296143
132.080826	2038.53064
142.064896	990.540222
144.080704	1898.734253
146.060135	6364.404785
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159.091232	1263.719238
160.07547	133.953705
169.076721	88.342888
170.059586	1037.432617
188.070251	7210.195801
188.089035	35.587502
205.097916	43.512131
225.102036	1047.526855
271.107147	130.894577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220276
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eucatropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C
INCHI=InChI=1S/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3
INCHIAUX=QSAVEGSLJISCDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220276
SCANS=8793
38.01569	46.083248
39.023819	88.093887
41.038937	692.173645
42.034859	557.299744
43.041866	640.967224
43.055351	147.950577
53.039242	204.661514
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58.065357	47595.464844
58.073891	664.538879
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58.562244	18.176647
58.691799	14.955715
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59.063412	180.15033
65.038658	242.148407
67.054359	5074.664062
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69.070183	564.193909
70.065399	101.97612
72.081039	1169.567993
77.038719	709.027954
79.054306	3580.57251
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81.069717	2356.089355
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84.080856	2705.487061
91.054749	308.292511
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102.091133	267.668793
107.048981	1871.258423
107.062309	24.160637
107.085411	363.803253
109.101036	3151.963867
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124.109467	102.167267
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135.041336	25.70068
140.143631	1488.765747
143.084976	64.87291
145.10054	105.484375
148.111832	14.058477
158.155304	335.345764
246.189682	100.457779
292.190369	3283.251465
292.213196	27.479956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220277
PEPMASS=415.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1394033-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3ncc(C(F)(F)F)cc3)n(C)nc2)c2c(N3CCC3)ncnn12
INCHI=InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3
INCHIAUX=CLGCHUKGBICQTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220277
SCANS=8794
54.035007	123.475304
55.029716	224.30336
65.039383	249.848282
66.033905	439.480713
67.028778	51.824581
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119.06041	533.596497
120.055023	278.768921
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132.055542	235.625244
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319.117157	1304.208252
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326.102783	119.742363
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358.102997	1270.027588
360.116699	457.009216
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374.11731	69.474266
374.133301	4024.872803
374.150909	115.760788
386.119385	74.331795
386.131226	55.89521
387.128326	7253.57666
388.150024	194.863373
395.150787	121.221283
415.139862	54.302757
415.159424	21688.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220278
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Heterocyclyl carbamate derivative 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)c1
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INCHIAUX=BUXIWTJVINPFPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220278
SCANS=8795
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207.144974	32.842346
207.149368	270.105469
207.163147	34.327248
272.140167	42.199715
416.234741	428.89502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220279
PEPMASS=506.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hepronicate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(COC(=O)c1cnccc1)(COC(=O)c1cnccc1)COC(=O)c1cnccc1
INCHI=InChI=1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
INCHIAUX=GUIBJJJLGSYNKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220279
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383.183441	59.488174
383.196747	2625.475098
462.239044	309.613831
506.229645	2656.329346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220280
PEPMASS=333.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCP-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1
INCHI=InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19)
INCHIAUX=PUPNJSIFIXXJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220280
SCANS=8797
51.023117	194.536591
65.038612	94.292656
77.038658	3125.813965
85.010864	98.240532
92.025642	11.565861
92.050621	73.490799
93.031677	62.405876
94.041344	106.140495
94.064636	54.760071
97.011368	271.34256
102.033279	119.163658
104.025856	676.351868
104.04953	1014.512512
105.033195	1227.727417
105.043999	29.228834
109.051361	109.324173
110.05658	12.018508
110.060524	480.474792
113.004967	87.935318
120.019676	27.635748
120.043922	102.702797
121.027885	522.382629
121.03904	63.837894
122.060112	421.309662
122.071815	21.060638
122.991608	46.418274
130.039749	265.692322
132.04422	890.712585
141.00119	119.547501
152.998535	50.452309
168.995621	1457.483398
169.003723	48.500889
195.085556	53.659866
196.006531	6918.045898
196.019211	17.578312
196.031815	35.017239
198.000519	72.43679
255.121353	47.078655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220281
PEPMASS=298.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y48NWN4BHC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC1CC2c3ccccc3Cc3c(cc(F)cc3)C2O1
INCHI=InChI=1S/C19H20FNO/c1-21-11-15-10-18-16-5-3-2-4-12(16)8-13-6-7-14(20)9-17(13)19(18)22-15/h2-7,9,15,18-19,21H,8,10-11H2,1H3
INCHIAUX=IBWCRYXZCIFQHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220281
SCANS=8798
42.034332	295.79306
43.01923	80.157997
44.049767	1295.776367
44.054951	72.028526
53.038685	51.265564
56.04958	1131.892944
57.057796	87.129845
65.037918	42.221951
67.041283	109.729538
68.050163	383.813538
70.065575	639.219116
71.050362	50.426941
74.060165	3409.065186
74.066612	27.414118
77.039391	78.150536
80.048851	77.667625
82.065277	3262.257324
83.073112	650.803467
83.080475	63.502529
86.06015	69.138771
91.055016	191.548523
100.075554	1358.429443
100.083694	37.614643
101.950546	16.721025
103.056038	29.14834
109.044487	299.038452
115.054733	376.992554
121.045013	30.650114
123.06134	36.604195
127.053619	208.428253
133.044449	367.154083
145.044968	104.621033
145.064667	32.982803
146.09613	36.344486
152.061966	33.269066
153.069733	161.956833
155.060638	69.703842
171.057358	60.927418
173.051544	112.351318
177.069992	282.969147
183.061081	170.610672
184.071991	48.888565
190.078079	52.773109
191.086685	97.848595
195.060806	44.014553
196.067688	1097.790894
197.075165	1244.047485
197.082932	71.837029
197.092392	50.785034
202.077789	773.250793
203.085373	1300.375854
207.060394	39.719933
208.070755	239.402466
209.070465	42.429596
209.07692	450.217987
210.083084	44.416634
211.085098	136.499695
211.092041	1005.812683
211.09996	24.82589
215.086884	51.822556
220.06633	122.277077
221.075424	514.599304
222.076141	51.927387
222.096313	48.772072
223.014587	23.372976
223.091568	9269.849609
223.104645	44.424583
223.112274	11.093743
224.085342	54.91695
224.327469	20.103691
227.084747	39.088676
229.100922	1121.45105
233.075378	955.822205
233.988632	46.962929
234.083618	1997.999146
235.081223	23.781969
237.106308	114.503792
247.090042	106.386093
247.109329	23.123718
248.0979	59.282455
249.10788	2188.423096
249.126038	27.160883
280.149261	416.285492
298.159332	539.506592
298.167664	104.201332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220282
PEPMASS=353.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RN-1734 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3
INCHIAUX=IHYZMEAZAIFMTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220282
SCANS=8799
41.029179	516.859802
42.024471	342.474152
43.044727	555.510681
44.040798	16597.947266
45.037628	159.611511
58.059593	1298.677246
72.077148	6233.960938
84.98243	78.635254
86.094139	14984.711914
86.108109	160.406815
108.982674	666.843628
126.993378	1499.733032
127.002068	88.175369
132.960037	832.741028
134.958603	240.6427
144.960144	4384.474609
144.975098	64.911415
146.957458	1246.277222
160.955673	6890.445312
162.952408	1414.962036
162.971024	441.696625
164.951263	182.551743
172.947678	114.824318
172.966827	4907.185059
174.963165	1969.851318
176.086761	24.353823
192.927139	519.194946
208.922897	9110.361328
210.91983	1817.626099
251.964813	10132.996094
253.311478	34.56715
253.961151	2476.303223
268.990387	2672.954346
270.988525	759.58606
294.011414	2819.079346
296.009216	720.752014
311.039246	1787.111816
312.05246	159.13356
313.035248	571.674805
353.085571	1845.147583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220283
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=raloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220283
SCANS=8800
23.037157	16.376047
38.004665	96.35659
39.012634	311.939148
41.015724	43.149734
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82.06218	311.504761
83.083115	107.852211
84.056412	13.450891
84.06427	24.830906
84.078087	17659.042969
84.087364	189.890778
85.092896	84.918221
86.093643	476.963623
91.052666	62.68708
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103.016647	366.715485
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112.102371	138.717499
112.111137	20687.248047
112.12368	190.90451
113.107811	68.835457
121.02858	100.945183
147.043091	1055.969238
197.060379	111.62664
269.027252	2706.569824
306.062775	54.908043
333.058228	77.894447
345.058136	140.347336
361.05249	242.126495
362.062164	476.576233
374.059692	85.249687
389.087708	79.830421
473.079071	31.620623
474.107086	48.562614
474.138672	39.209019
474.173737	19071.46875
474.579132	16.967422
475.794647	39.59367
476.066986	27.028301
476.718933	21.877762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220284
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL313428 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H19NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,21H,2,9-10,12H2,1H3
INCHIAUX=KXMMGQLBJHBUEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220284
SCANS=8801
43.009007	27.584536
44.040867	153.999374
50.0079	93.345787
53.031624	100.213516
55.011292	713.566101
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65.034416	80.666183
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144.061325	10.990752
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165.081284	61.62965
166.06633	65.422913
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169.064331	127.923584
176.061829	405.759552
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194.072189	1008.283264
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205.064545	755.522766
208.0513	29.387531
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219.081055	286.101532
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223.07547	12895.869141
223.092392	38.397552
223.970108	11.720488
237.091553	2530.699707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220285
PEPMASS=508.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-92032 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1
INCHI=InChI=1S/C30H35F2N3O2/c1-21(2)24-3-4-25(30(37)28(19-24)33-13-18-36)20-34-14-16-35(17-15-34)29(22-5-9-26(31)10-6-22)23-7-11-27(32)12-8-23/h3-12,19,21,29,36H,13-18,20H2,1-2H3,(H,33,37)
INCHIAUX=UVPCKMJVJLKETQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220285
SCANS=8802
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220.152039	440.648254
220.56485	30.364594
220.571747	31.012341
220.900208	14.15507
221.058914	36.509899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220286
PEPMASS=539.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1
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INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220286
SCANS=8803
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220287
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220287
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220288
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220288
SCANS=8805
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287.137024	39.533573
287.158264	74.140739
287.169647	57.328701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220289
PEPMASS=494.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SBUCDZYLTRYMFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220289
SCANS=8806
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220290
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220290
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220291
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220291
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193.087463	1127.246704
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209.11969	8792.0
209.131378	11.0
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210.13649	116.0
210.152435	72.0
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236.110153	99.0
253.133102	2495.800049
254.156342	60.0
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486.410004	11.0
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858.488831	11.0
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1148.278564	11.0
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1199.060913	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220292
PEPMASS=394.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZARIBINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C14H17N3O9/c1-6(18)23-5-9-11(24-7(2)19)12(25-8(3)20)13(26-9)17-14(22)16-10(21)4-15-17/h4,9,11-13H,5H2,1-3H3,(H,16,21,22)
INCHIAUX=QQOBRRFOVWGIMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220292
SCANS=8809
43.008873	79.99572
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101.059021	29.719509
161.011795	49.809784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220293
PEPMASS=305.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metamelfalan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O
INCHI=InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)
INCHIAUX=QDGAVODICPCDMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220293
SCANS=8810
62.994576	1072.015869
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195.080933	343.021271
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206.072266	172.751343
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242.050415	657.562134
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246.042786	220.665237
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260.061768	1226.646729
261.075653	133.498993
269.057404	58.376213
269.1073	278.924988
288.055481	196.803955
305.081696	1361.801025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220294
PEPMASS=255.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GAL-021 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1nc(NCCC)nc(N(C)OC)n1
INCHI=InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)
INCHIAUX=FJNLCHNQVJVCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220294
SCANS=8811
35.152866	70.732445
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225.146698	742.095886
225.171341	112.711014
240.169205	1709.737061
255.1931	803.720154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220295
PEPMASS=338.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
INCHIAUX=JACAAXNEHGBPOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220295
SCANS=8812
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339.146149	15.460885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220296
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thionisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1
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INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220296
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203.080551	52.548077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220297
PEPMASS=464.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothixamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
INCHIAUX=WXFFTUKVTRHPLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220297
SCANS=8814
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125.06002	11.625718
237.108871	21.736952
464.152649	157.033783
465.152008	47.949158
465.163696	31.100788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220298
PEPMASS=442.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothixamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
INCHIAUX=WXFFTUKVTRHPLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220298
SCANS=8815
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128.06218	526.453003
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137.106674	1218.772705
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211.165436	253.672943
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231.002426	2961.57373
234.049545	288.702606
235.057617	764.819397
236.055481	48.61076
236.073792	106.816223
238.055634	508.995911
240.051422	70.003899
245.019989	120.48642
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257.020447	79.535858
269.019318	358.118347
271.034729	2940.412842
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272.027069	49.464493
273.032013	729.271362
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312.06134	35.115067
326.076019	88.817917
356.111084	740.275757
357.133392	48.194248
369.072174	69.780563
369.089355	75.477829
369.118195	24452.125
369.141846	168.999802
370.162323	10.635349
370.211273	21.687197
370.644958	19.204538
411.133484	279.93042
413.12735	84.509583
442.171997	1996.833496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220299
PEPMASS=557.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR 69071 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1
INCHI=InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
INCHIAUX=DRZXDZYWZSKFDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220299
SCANS=8816
31.367077	11.0
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112.117752	128.0
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671.010559	11.0
950.949768	11.0
1026.850586	11.0
1202.499878	11.0
1261.716309	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220300
PEPMASS=579.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR 69071 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1
INCHI=InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
INCHIAUX=DRZXDZYWZSKFDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220300
SCANS=8817
30.569458	11.0
31.723686	11.0
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55.049183	91.0
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56.042046	56.0
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252.586334	11.0
298.151764	71.0
317.409607	11.0
321.080139	11.0
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363.016449	11.0
366.82077	11.0
381.990814	11.0
481.228058	11.0
501.784576	11.0
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772.481201	11.0
813.071838	21.0
831.282532	11.0
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838.270386	11.0
838.379517	11.0
889.183655	11.0
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930.680054	11.0
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996.481873	11.0
1015.448975	11.0
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1083.84082	11.0
1101.760986	11.0
1143.876709	11.0
1168.395264	11.0
1249.253052	11.0
1265.735596	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220301
PEPMASS=343.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etizolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
INCHI=InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
INCHIAUX=VMZUTJCNQWMAGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220301
SCANS=8818
42.024055	195.282425
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53.03207	51.864239
57.038929	154.830643
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66.029305	510.203247
73.005936	103.780197
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102.033653	148.680023
102.04512	61.919178
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121.009277	226.013184
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231.071136	83.407822
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258.001007	78.339653
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271.073242	56.629841
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274.125885	40.133789
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279.069336	443.79007
279.094574	278.065063
280.106079	59.043297
282.067047	215.795929
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289.052216	40.255009
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290.075562	243.505951
290.085754	60.203026
291.071808	41.221592
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326.051758	360.693115
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342.071136	112.804237
343.077728	7097.229004
343.125427	79.43679
344.073059	337.028961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220302
PEPMASS=537.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semotiadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1
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INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220302
SCANS=8819
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539.2052	291.943512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220303
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHFDRBXTEDBWCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220303
SCANS=8820
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296.117737	109.080765
311.129944	15.215993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220305
PEPMASS=279.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PROQUAZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JTIGKVIOEQASGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220305
SCANS=8822
40.297203	11.0
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147.697144	11.0
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219.093033	1220.0
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220.201263	58.0
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236.102905	118.0
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242.543915	11.0
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307.669556	21.0
357.103699	11.0
365.510437	11.0
401.738129	11.0
402.998291	11.0
561.275513	11.0
739.116272	11.0
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841.128357	11.0
881.352173	11.0
891.845581	11.0
1041.698975	11.0
1120.479736	11.0
1179.220093	11.0
1215.45105	11.0
1265.646118	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220306
PEPMASS=335.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufezolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O
INCHI=InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)
INCHIAUX=JBJASTVVFKIZBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220306
SCANS=8823
36.996304	396.71759
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103.355904	38.660717
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103.67231	20.881578
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189.069	1118.67627
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191.073425	280.541351
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202.074844	203.473694
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206.112137	249.438919
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207.113403	128.457703
216.080856	3615.408936
231.094177	835.805481
232.100464	1916.255737
232.879562	97.499535
232.945465	28.474625
232.963455	14.93233
233.060532	19.093513
233.079147	179.285049
233.108154	262450.0
233.125824	15334.170898
233.238632	209.36232
233.432327	63.041824
233.549866	525.707703
233.55957	905.001404
233.568527	18.788065
233.813431	12.24577
234.001389	17.618891
234.275742	79.15226
234.369751	14.93233
234.386536	35.542294
234.557922	15.915413
234.591003	10.491541
235.021423	72.5672
235.135574	30.144266
235.174103	15.652725
235.846573	20.016918
261.102539	1036.110962
261.113373	76.7453
279.113739	4632.54248
290.17041	74.87265
335.17569	14044.131836
335.218811	78.093513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220307
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydromorphone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5
INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3
INCHIAUX=WVLOADHCBXTIJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220307
SCANS=8824
42.036469	14.780114
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179.089035	34.132401
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183.08107	589.92627
184.050522	256.795685
184.07666	35.099796
185.059753	6697.756348
185.070236	86.996353
187.077972	41.559605
193.067078	80.327484
197.057816	66.853378
198.065247	64.792709
199.075455	1124.22522
199.088547	25.448925
201.091431	71.811211
202.094009	23.949087
203.066452	25.794931
209.096771	63.085999
210.100204	32.046898
211.075302	680.49707
213.092346	69.341278
225.09024	63.93539
227.070312	2161.778076
227.106415	125.483162
229.085449	856.565796
229.110947	27.616144
237.089142	35.966465
240.137451	43.710777
243.101486	248.811172
255.101486	50.858231
258.142914	32.064949
268.1362	97.051506
286.12738	37.960999
286.131775	102.97673
286.14389	15371.389648
286.164398	55.270481
287.615173	11.034247
288.145569	65.102539
288.417816	12.203952
289.41983	13.170934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220308
PEPMASS=494.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFAPAROLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C19H19N5O5S3/c1-8-22-23-19(32-8)31-7-10-6-30-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(20)9-2-4-11(25)5-3-9/h2-5,12-13,17,25H,6-7,20H2,1H3,(H,21,26)(H,28,29)
INCHIAUX=SBUCDZYLTRYMFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220308
SCANS=8825
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299.049866	65.474258
311.064331	86.833855
345.049469	242.078201
345.058624	203.178406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220309
PEPMASS=392.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linopirdine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
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INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220309
SCANS=8826
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299.117889	4557.580078
300.126038	27197.220703
300.146149	49.49435
392.175262	1880.680786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220310
PEPMASS=255.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GAL-021 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1nc(NCCC)nc(N(C)OC)n1
INCHI=InChI=1S/C11H22N6O/c1-5-7-12-9-14-10(13-8-6-2)16-11(15-9)17(3)18-4/h5-8H2,1-4H3,(H2,12,13,14,15,16)
INCHIAUX=FJNLCHNQVJVCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220310
SCANS=8827
39.023163	104.107224
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149.081543	98.864052
149.933746	38.177608
152.093597	1055.769409
152.118195	362.883331
153.088745	2247.137695
153.11348	522.241882
154.086899	122.159676
154.096191	4662.250977
156.075912	289.554474
156.08284	44.610165
163.097977	152.220581
165.101425	32.631115
166.108826	337.544739
167.104355	4903.11084
167.117401	708.931702
168.100128	172.807266
169.083389	68.228165
170.092087	154.512207
178.122009	82.28334
179.105927	45.243973
180.124741	700.15802
181.119553	2784.578613
181.130295	101.749405
182.104507	40.151249
182.127487	4842.719238
183.099197	149.619949
183.112503	70.930412
192.121658	66.564316
194.139374	173.115662
195.135849	3541.540283
195.149109	539.785767
196.117935	41.6343
197.114166	78.573814
197.135117	35.335884
198.121536	382.657196
207.135315	46.310543
207.148438	97.556374
209.15126	7958.509277
211.130569	562.770569
212.128494	95.658142
212.149506	30.791498
223.152267	31.478182
223.166702	5145.586914
223.190613	38.323647
225.144257	199.004745
225.150024	124.453827
239.16156	94.378868
240.170532	1092.071167
255.192276	222.926498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220311
PEPMASS=474.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=raloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220311
SCANS=8828
39.023777	188.393219
41.027363	65.560844
41.039509	1070.154663
42.034454	144.789413
43.042664	118.991592
44.050053	1784.931396
55.044075	57.055496
55.055012	1721.446167
56.049816	3324.412598
58.065556	1181.837891
67.053642	313.425812
69.069984	3508.317139
70.06546	1486.282349
75.022919	84.004868
82.065971	121.091431
83.073868	35.629696
83.087639	243.991776
84.080948	22910.996094
84.42337	51.404247
84.531631	17.271839
84.556969	13.859707
85.080986	274.069458
85.096611	71.945305
85.101906	75.252281
86.096489	627.528442
98.097488	686.691284
103.017075	443.565033
110.096344	633.341553
112.086678	29.810545
112.112289	28967.361328
112.124817	316.491669
112.667847	33.899071
113.110031	143.891678
121.027702	223.630875
147.044968	1002.38092
197.058563	178.195969
241.030762	87.507141
269.027069	2887.667236
269.047821	11.302806
271.021912	100.118423
345.059662	134.705902
361.055389	59.950706
362.059998	588.539001
472.154816	102.584801
474.088562	24.529579
474.153229	144.769775
474.172638	24453.146484
474.193939	13.588351
474.201233	154.722595
475.214783	20.981344
476.048492	44.065075
476.105713	36.935787
476.173981	986.950867
476.246613	22.042656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220312
PEPMASS=353.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RN-1734 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3
INCHIAUX=IHYZMEAZAIFMTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220312
SCANS=8829
39.023937	82.608513
41.039829	89.017357
42.034431	108.945328
43.05481	425.644379
44.049877	6445.488281
44.053719	143.224564
58.065571	595.88385
72.081329	2751.351074
85.088501	62.733868
86.087921	149.891708
86.096603	7924.756348
86.107231	82.443565
108.98484	167.524216
126.994667	350.394318
132.959503	159.906113
134.958694	112.387848
144.959869	1447.4552
145.005539	49.829708
146.958267	552.491333
160.955292	3155.681641
162.952148	709.582031
162.971695	322.60849
172.966476	1721.908936
174.964157	416.967102
192.929123	193.5466
208.922653	4605.522461
210.919434	1607.167358
251.96431	5638.551758
253.952316	50.765972
253.96109	1958.394287
268.991394	1854.694702
269.005157	84.635696
270.987061	506.503998
294.011871	1570.290405
296.008636	601.888855
311.038757	1100.340698
313.029175	44.205585
313.035461	288.533386
353.084625	970.052612
354.086029	24.871264
355.079681	314.04715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220313
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL313428 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H19NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,21H,2,9-10,12H2,1H3
INCHIAUX=KXMMGQLBJHBUEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220313
SCANS=8830
43.01897	133.139542
44.050083	186.774216
55.018158	614.756042
62.060242	57.415142
65.038841	69.270111
65.04377	28.363842
77.03907	221.075378
79.053665	63.647003
89.039536	203.084305
91.054665	537.42334
95.048759	20.71529
101.950676	15.065151
103.05471	213.026596
105.032318	60.634689
107.048363	225.084229
115.054596	594.365356
117.070709	23.968315
118.041489	127.263817
127.05497	324.822662
128.060242	351.017059
131.048019	48.808441
135.043549	95.903847
139.053055	19.39135
141.06958	522.310669
141.078186	90.096161
143.049118	35.766506
144.05954	47.162674
145.064697	87.568459
151.054474	447.106934
152.050842	36.995289
152.061737	5022.995117
152.073853	47.482594
152.081894	41.416698
152.17868	11.835208
153.070557	72.783539
155.04834	93.796295
155.087692	34.971733
157.065002	67.509552
158.06929	10.876567
159.04245	12.642666
164.061478	77.25325
165.070007	4032.234131
165.078735	30.179539
165.087234	63.359985
167.050003	23.346794
167.075165	86.694946
167.08519	3805.168457
167.095673	11.42281
167.108368	58.324715
168.05455	68.672836
168.059723	53.920784
169.065262	109.913376
171.045029	52.311417
176.061356	638.212341
177.069855	1872.714844
177.080902	147.557449
178.087204	35.263088
178.096054	14.92453
179.059296	55.520088
179.085526	359.507385
180.058304	74.005852
181.064575	558.12384
181.078812	42.929623
181.100983	135.862854
182.07341	19.833899
183.083084	50.595329
189.07077	27.500353
190.077957	159.706116
191.084	214.105331
193.06424	191.86554
194.07251	1484.872803
194.081879	74.544418
195.080276	4779.203125
195.095001	84.970573
195.103027	21.279541
196.11261	24.339186
201.069122	45.871742
205.064972	693.591187
207.070984	56.397873
208.090317	57.607689
209.057678	78.584068
209.096634	281.918427
210.069107	74.464371
219.079819	63.221321
219.084335	138.548508
221.059082	167.305084
222.068298	974.863403
223.027237	13.714816
223.04216	16.622723
223.06221	31.871475
223.075226	13948.175781
223.085159	44.921104
223.092926	28.93215
223.115707	17.537964
224.043198	23.757816
224.115341	12.701542
224.15065	16.772234
224.673172	11.470354
225.027756	10.842645
236.08699	50.141296
237.090714	2924.964844
237.103943	25.5263
237.1129	44.66325
238.100693	22.702902
254.091202	23.980026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220314
PEPMASS=288.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thionisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1
INCHI=InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3
INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220314
SCANS=8831
42.034405	288.443848
44.050072	11774.491211
44.058094	51.853851
45.047344	69.089104
45.055325	200.084839
91.05397	122.713646
115.053703	33.39502
117.07016	584.081055
183.061218	459.098572
201.050232	77.994316
203.066605	1071.088867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220315
PEPMASS=557.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR 69071 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)c2C(=O)N(COc3cc(=O)n4cccc(OCCN5CCCCC5)c4n3)S(=O)(=O)c2c1
INCHI=InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
INCHIAUX=DRZXDZYWZSKFDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220315
SCANS=8832
39.023563	64.705185
41.038898	76.47007
43.054562	39.451324
44.050133	363.373169
55.054691	245.523956
56.049412	418.136169
56.055351	29.134867
58.065468	305.230103
58.071026	39.757351
67.054688	45.355972
69.070465	1238.327026
69.077141	61.916149
70.06501	52.164921
77.037643	41.434513
78.046478	33.29089
82.064903	54.849075
83.074188	35.730282
83.086098	88.955467
84.080925	749.797791
91.054276	234.482407
95.084679	30.648043
97.090019	41.803753
103.053223	36.859722
105.069992	91.114929
107.049385	51.964516
109.064362	33.572788
110.096169	285.173676
111.09774	67.914192
111.887993	36.546711
111.940186	31.298773
111.955299	44.840195
111.967476	38.122562
112.050247	37.307575
112.063911	73.996162
112.076492	107.759354
112.082977	74.181267
112.100609	134.977585
112.112465	103872.984375
112.119713	62.119129
112.125214	1338.419312
112.368256	30.976625
112.420334	156.797058
112.42701	87.299805
113.065178	31.485775
113.108673	294.815063
113.124542	40.628555
114.111465	36.546913
115.054688	153.518372
116.064766	41.304676
117.070305	169.384476
119.083855	30.86994
129.070953	34.100342
132.055664	56.43689
133.065918	273.500092
134.071472	58.084538
144.081436	52.651363
145.065521	53.414272
145.086441	44.010605
145.091583	42.492115
146.061874	34.237179
147.068329	73.128098
147.080444	748.14917
148.075165	62.665672
148.088882	139.363129
148.095123	29.612217
149.071945	52.405724
153.037064	277.750305
159.079117	84.314308
160.076385	94.588425
161.059769	216.452576
161.070801	35.922489
161.083649	203.951523
162.064117	66.955368
163.050644	49.86869
165.036911	191.272232
166.038254	47.975559
174.054367	29.037439
175.074677	127.325432
176.083694	745.296753
176.106857	141.40657
177.036163	57.454304
177.093094	30.883308
180.028046	28.929943
189.078629	643.929688
193.03157	233.620209
193.086304	37.202454
194.037643	67.95417
197.028214	32.358486
204.103622	92.386032
211.039642	108.647705
217.061172	1306.188843
217.076141	47.016781
222.113831	44.148628
239.036942	375.263214
239.064896	28.584612
240.041458	56.41589
241.052887	74.0541
248.139313	31.710251
268.037323	36.634052
268.054993	45.705776
268.063965	5575.279297
270.051605	37.859634
270.060455	209.803329
302.141357	103.249321
302.150391	1099.190186
303.146729	88.840576
557.193726	30.939753
557.205811	190.1595
557.22113	38.379543
558.21167	33.753651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220316
PEPMASS=311.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orantinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1
INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)
INCHIAUX=NHFDRBXTEDBWCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220316
SCANS=8833
77.039246	68.840034
79.054794	33.646473
91.054977	67.165092
93.059013	91.057953
104.050865	36.555714
106.066231	24.688452
107.065018	37.270222
107.070358	32.043907
108.078995	67.127426
117.055946	28.251381
118.064949	154.053528
120.043503	119.169312
120.081123	83.459961
122.058052	22.677191
130.065903	98.974556
132.044296	140.13266
132.078888	22.154795
132.086304	32.71151
134.095886	48.990902
156.043488	32.061043
167.074173	105.312576
181.087936	27.302235
182.060074	80.771965
182.095657	142.258789
207.100754	33.327053
208.075272	27.915318
210.092041	133.581894
221.071533	23.493107
221.105774	26.420383
223.085007	35.107178
223.123901	115.797432
233.10704	63.200375
234.090591	40.416492
236.094528	109.630508
236.101135	44.123585
238.110382	324.430573
251.117996	3793.422363
251.136414	21.559776
252.111267	21.011148
252.705475	11.816691
265.129364	47.983437
296.116913	40.1357
311.138245	35.438633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220317
PEPMASS=508.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-92032 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1
INCHI=InChI=1S/C30H35F2N3O2/c1-21(2)24-3-4-25(30(37)28(19-24)33-13-18-36)20-34-14-16-35(17-15-34)29(22-5-9-26(31)10-6-22)23-7-11-27(32)12-8-23/h3-12,19,21,29,36H,13-18,20H2,1-2H3,(H,33,37)
INCHIAUX=UVPCKMJVJLKETQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220317
SCANS=8834
39.023357	34.80571
41.03931	107.10627
44.049858	767.274048
44.053604	36.431202
45.033375	44.640999
54.036167	26.487118
55.018089	38.959316
55.055592	99.946907
69.033524	125.90094
72.044571	6667.062988
72.054268	142.51622
77.038361	159.486847
79.054428	352.591675
80.04792	28.270744
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177.074982	214.58783
177.080017	88.575577
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191.129608	115.336601
200.10614	137.460434
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202.135849	92.641533
202.14061	74.253784
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203.06636	630.612488
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220.11142	42.211704
220.122116	11.750504
220.133484	17991.527344
220.147903	40.579052
220.151672	202.764542
220.274551	45.098904
220.999146	11.670312
221.271027	12.634231
222.086182	29.664732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220318
PEPMASS=539.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1
INCHI=InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)
INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220318
SCANS=8835
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323.097656	9687.474609
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338.12207	3130.062012
339.120422	461.777954
356.131256	3031.480225
390.279724	1926.130127
408.289673	1395.15332
408.308807	150.232666
539.33075	57697.863281
539.358582	716.753967
539.53186	126.851097
542.332397	844.565308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220319
PEPMASS=335.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufezolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O
INCHI=InChI=1S/C21H22N2O2/c1-15(2)14-23-18(13-19(24)25)20(16-9-5-3-6-10-16)21(22-23)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,24,25)
INCHIAUX=JBJASTVVFKIZBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220319
SCANS=8836
32.31348	60.64529
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335.13858	85.505302
335.175537	11606.428711
335.194733	135.335312
336.18988	77.932785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220320
PEPMASS=304.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aditoprim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
INCHI=InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)
INCHIAUX=QBQMXWZTRRWPGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220320
SCANS=8837
81.044296	563.413391
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259.118195	166.791992
259.132812	47.705864
274.128754	4274.916504
288.14389	153.552856
289.153259	4872.736328
304.175995	875.265442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220321
PEPMASS=298.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vamicamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C
INCHI=InChI=1S/C18H23N3O/c1-14(21(2)3)13-18(17(19)22,15-9-5-4-6-10-15)16-11-7-8-12-20-16/h4-12,14H,13H2,1-3H3,(H2,19,22)
INCHIAUX=BWNLUIXQIHPUGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220321
SCANS=8838
20.443367	61.0
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263.155853	88.0
342.50177	123.0
398.799042	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220322
PEPMASS=305.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metamelfalan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O
INCHI=InChI=1S/C13H18Cl2N2O2/c14-4-6-17(7-5-15)11-3-1-2-10(8-11)9-12(16)13(18)19/h1-3,8,12H,4-7,9,16H2,(H,18,19)
INCHIAUX=QDGAVODICPCDMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220322
SCANS=8839
74.023933	275.644897
77.038696	113.827751
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106.065361	1563.901123
119.072281	654.293823
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158.09729	118.494698
161.106506	102.333061
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197.084778	122.988564
223.099304	246.524063
231.055038	257.97879
242.051849	108.569794
242.080124	112.354279
244.066483	166.870193
246.041061	82.946121
259.076324	114.549393
305.082977	287.194244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220323
PEPMASS=338.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=JACAAXNEHGBPOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220323
SCANS=8840
43.018444	103.583977
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252.089813	32.684246
253.097504	116.997238
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262.085266	35.915863
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279.104279	47.168285
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294.119415	139.072037
294.123596	383.285675
295.129944	96.33493
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296.160553	198.809692
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297.121307	70.314972
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297.287384	14.473173
297.578918	21.651419
298.129852	34.647949
298.150024	78.483337
298.512817	12.833549
321.123169	17.323307
338.149597	2570.171143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220324
PEPMASS=442.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothixamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
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INCHIAUX=WXFFTUKVTRHPLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220324
SCANS=8841
42.034725	233.302399
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273.03009	380.673981
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310.04303	36.67675
326.076019	62.786209
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356.112091	453.821167
357.110657	21.807915
369.101074	156.708389
369.119049	14223.139648
371.130463	23.918041
411.128937	166.801361
442.170746	977.76178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220325
PEPMASS=343.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etizolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
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INCHIAUX=VMZUTJCNQWMAGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220325
SCANS=8842
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342.064484	174.508194
343.078064	6540.646484
345.073151	938.331299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220326
PEPMASS=537.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semotiadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1
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INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220326
SCANS=8843
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537.204834	8963.834961
537.233459	84.595207
537.256897	28.054329
538.179871	30.139206
538.29248	20.521868
539.19873	129.598297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220327
PEPMASS=304.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aditoprim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
INCHI=InChI=1S/C15H21N5O2/c1-20(2)13-11(21-3)6-9(7-12(13)22-4)5-10-8-18-15(17)19-14(10)16/h6-8H,5H2,1-4H3,(H4,16,17,18,19)
INCHIAUX=QBQMXWZTRRWPGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220327
SCANS=8844
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136.073975	86.514839
137.060562	117.041435
146.059097	39.495296
146.071121	25.566555
147.065964	60.896618
148.038025	29.877569
150.055679	67.624016
152.069351	63.898998
157.076477	60.929226
160.074432	503.144897
161.083496	33.04678
164.069901	125.5215
167.092728	45.215317
167.097214	20.859838
171.068115	40.623322
172.074768	87.267555
173.059052	41.952614
175.062027	56.495235
175.098129	24.900337
180.101089	71.558624
185.077042	30.932676
185.083405	83.333046
188.068146	30.087976
197.081848	26.454874
199.089645	52.627956
200.072098	21.016548
200.082993	35.335796
201.075302	10.447992
212.070435	42.580429
214.109192	27.344481
215.068726	21.999884
215.08519	97.960045
227.076324	24.275253
227.094315	18.315454
229.069061	21.627022
229.112228	36.517654
230.101364	37.41008
231.110367	50.183807
231.119476	33.335037
232.09552	19.113388
233.102005	21.944538
239.089615	30.393539
241.095139	44.08601
241.106415	78.151718
242.10498	240.73024
243.087708	307.341858
243.103638	19.244667
244.13031	15.996077
246.136154	40.794312
247.115753	29.558634
256.118439	182.665634
256.127258	30.219995
257.101807	48.395687
258.092926	20.749992
258.135925	620.389099
259.107056	235.025345
259.121582	63.571781
259.128143	32.419167
260.12561	108.285385
260.13089	38.430901
274.094604	23.450573
274.129517	5442.034668
274.14032	54.116497
275.124023	33.746391
275.687988	11.314235
288.143738	285.887482
288.740967	15.067887
289.143311	116.889114
289.153473	6209.211426
289.172211	29.006479
289.184143	22.589619
304.168152	71.530754
304.177155	1128.627563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220328
PEPMASS=392.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linopirdine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1
INCHI=InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
INCHIAUX=YEJCDKJIEMIWRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220328
SCANS=8845
66.046936	289.149933
67.042282	533.230591
79.041809	5008.197266
80.049644	777.296448
92.049904	1270.884521
93.050186	117.863258
93.057274	45745.640625
93.068848	301.84021
93.337479	21.700165
93.697975	38.533772
94.053162	157.568375
165.069504	82.624367
168.080856	107.63427
180.08075	311.713379
193.08844	193.375626
194.081741	316.023956
194.094299	98.334435
222.09111	1340.351685
223.10051	155.026352
271.123138	7032.884277
272.147339	125.836906
299.118164	4982.211426
300.126099	27970.427734
300.146637	109.729813
301.147949	21.367382
302.210297	37.23394
392.176208	2152.254883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220329
PEPMASS=474.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=raloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220329
SCANS=8846
39.024242	174.366394
41.028721	87.591118
41.039131	855.008484
43.054985	11.904143
44.04985	1063.860107
44.054852	76.615646
55.054646	2127.954834
55.482529	50.239689
56.049789	2543.149414
58.065334	1399.676758
67.055222	219.730667
69.070053	3175.233154
70.065163	1128.978271
82.065018	247.559036
83.076721	21.66361
84.072731	51.530602
84.080833	21002.025391
84.09124	180.597214
85.073677	65.727829
85.084518	54.3018
85.099976	88.813377
86.092453	131.999405
86.096489	798.952759
91.054146	278.498657
97.089653	137.823593
98.095802	264.46405
103.017944	359.65451
110.09687	235.240097
112.057632	51.230495
112.112152	25286.197266
112.122467	81.238922
113.073715	22.252579
121.028206	177.431015
147.043793	896.457581
197.058319	179.429382
213.034698	19.970093
213.041962	126.826103
269.026489	3072.991455
333.059784	67.206024
345.05368	52.472099
361.054108	169.866318
362.061584	488.167267
374.060303	79.837242
389.082458	244.351074
389.089905	18.633341
473.959229	22.730795
474.121643	54.693428
474.17337	22066.570312
474.200134	146.632462
474.214325	19.451893
475.053223	53.077171
475.512054	16.307062
476.181946	35.921799
476.220215	17.887247
476.72522	19.860605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220330
PEPMASS=353.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RN-1734 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCN(C(C)C)S(=O)(=O)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3
INCHIAUX=IHYZMEAZAIFMTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220330
SCANS=8847
43.055027	170.960922
44.050018	3195.713867
44.054005	170.491409
58.065674	352.582642
72.080887	1551.906006
85.076569	49.193565
86.067429	35.761299
86.096497	4055.489746
123.023834	40.712635
123.081001	31.947134
126.994415	157.333878
132.961044	106.324989
144.960648	660.025635
146.957184	153.719482
160.955017	1159.535889
162.953384	273.673523
172.967087	1075.781494
174.960052	236.062988
174.964828	71.876358
192.928299	67.986855
208.922958	2355.103516
208.932907	44.257408
208.949677	43.42675
210.919556	587.40509
251.913574	41.230965
251.964859	3112.033691
253.952728	46.348984
253.96254	756.488708
268.990753	953.708618
270.983643	56.96769
270.991272	238.91626
293.999176	59.695927
294.011047	1047.252197
296.005371	156.730789
296.011871	191.391388
311.02594	54.214489
311.035248	216.902344
311.040405	617.429688
313.036316	232.877655
353.087067	581.464111
355.078369	271.984833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220331
PEPMASS=298.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL313428 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H19NO3/c1-2-19(21)10-9-13-7-8-17-16(11-13)18(20)15-6-4-3-5-14(15)12-22-17/h3-8,11,21H,2,9-10,12H2,1H3
INCHIAUX=KXMMGQLBJHBUEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220331
SCANS=8848
43.019279	122.447685
44.049877	181.165863
50.015289	53.390141
55.018219	466.18512
63.022892	48.622471
65.037819	130.519028
77.038368	155.652527
79.018295	86.697845
79.055527	70.142082
89.038589	114.24987
91.053726	430.18866
103.053764	118.239815
105.034134	49.929111
105.043114	43.96513
107.04879	143.678696
115.054527	570.088501
118.04171	132.665741
127.054352	166.146561
128.061676	370.580109
131.048218	60.484669
135.042709	77.254044
141.070831	671.25354
143.048508	72.078033
144.056152	128.731735
151.05484	650.702576
152.062134	3818.775146
152.069733	83.098618
152.0755	11.298056
153.071091	65.719711
158.070816	14.622547
165.069611	3357.130615
165.08168	48.671585
167.074432	19.875019
167.085358	3113.025879
167.095078	48.866451
167.102875	25.087847
168.056244	78.40773
169.100937	57.294968
176.061157	363.050018
177.069855	1304.469238
178.091385	13.304435
180.056351	98.683495
181.06456	386.053436
181.101105	222.580597
182.072159	91.245049
190.078979	128.527496
191.0793	87.252335
191.086594	206.315643
193.065079	142.849609
194.07312	1197.410889
195.080399	3256.979492
196.064133	16.508797
197.05722	35.047024
202.071121	24.375948
205.064835	535.421631
206.07341	611.609009
209.060944	154.330704
209.097076	264.940491
219.081543	317.169342
221.062347	142.198807
222.06749	568.066711
223.075378	13175.009766
223.086685	46.544594
223.094498	94.953308
223.621094	10.227854
223.683624	12.750262
236.082748	113.871101
237.091141	2707.328613
237.110092	38.734337
238.086975	95.668922
239.10878	18.035774
253.080658	48.497986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220332
PEPMASS=288.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thionisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1
INCHI=InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3
INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220332
SCANS=8849
42.034458	244.220139
44.049911	12876.87793
44.055748	185.856216
44.366325	30.674881
44.667011	20.62854
91.054817	248.44957
115.054199	83.901665
117.069954	711.694824
183.059296	420.619141
203.067673	688.553772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220333
PEPMASS=311.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orantinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC(=O)O)c(C)c(C=C2C(=O)Nc3ccccc23)[nH]1
INCHI=InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)
INCHIAUX=NHFDRBXTEDBWCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220333
SCANS=8850
65.038841	39.792351
67.055023	47.091095
77.038857	27.807297
79.055077	69.994659
80.049377	45.345501
91.054405	32.050751
93.057961	48.933891
94.06498	88.594704
104.050804	44.346794
106.064682	67.231026
108.078903	32.998264
118.064095	37.246521
120.043175	38.322369
120.08255	70.341225
130.065231	46.650536
132.045044	107.256889
134.096252	60.657963
142.065491	25.671431
158.060806	37.195652
167.072083	142.933243
181.088211	29.165947
182.095551	75.892082
193.078094	19.777096
206.084686	37.589828
206.095978	51.154606
210.092789	58.903622
216.08049	48.044094
219.091339	68.292442
222.117584	43.673729
223.121536	73.301712
233.104691	32.161247
234.090103	96.026573
236.09613	87.685425
238.110519	304.642731
251.11795	3402.476074
251.138229	22.654783
252.069977	14.308419
252.110992	46.472527
252.139786	30.589314
253.358063	15.651875
265.134766	53.711922
296.10907	20.24786
311.140778	43.878345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220334
PEPMASS=508.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-92032 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(=O)c(NCCO)c1
INCHI=InChI=1S/C30H35F2N3O2/c1-21(2)24-3-4-25(30(37)28(19-24)33-13-18-36)20-34-14-16-35(17-15-34)29(22-5-9-26(31)10-6-22)23-7-11-27(32)12-8-23/h3-12,19,21,29,36H,13-18,20H2,1-2H3,(H,33,37)
INCHIAUX=UVPCKMJVJLKETQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220334
SCANS=8851
41.039658	80.11602
43.017803	123.852631
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44.050076	1112.972656
45.03381	52.900185
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72.044487	8588.908203
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86.02372	43.197346
88.03968	76.936958
91.054459	970.848022
93.069054	811.54303
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103.052338	73.330276
104.047745	45.365978
104.059319	61.537872
105.070007	3045.007324
105.077599	43.400257
107.048943	988.681091
107.085297	565.710388
108.080544	173.590271
115.051926	92.509712
116.06295	124.015022
117.056892	83.258789
117.069687	400.890472
118.060036	37.221123
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119.085381	381.437653
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120.079613	309.161865
121.065231	806.554993
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130.065369	118.351822
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131.048569	142.503433
131.085648	1059.214111
132.080795	938.856812
133.051987	83.992889
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133.101044	2806.066895
133.113159	77.342445
134.058624	73.17939
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161.096298	2681.147705
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162.069687	196.17601
162.107666	80.980042
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164.114883	74.829926
172.077606	203.15567
173.095337	74.435883
174.091217	2386.791504
174.126114	50.304935
175.111588	97.697243
176.142166	25.17577
177.079941	233.074219
177.090683	876.660217
177.115372	1067.121948
178.096588	186.146881
183.057465	99.244354
184.064255	28.811655
186.092712	63.952091
187.091888	37.00518
187.099167	581.760132
189.114883	179.932388
191.128525	199.529434
192.142059	54.21418
202.122665	15617.051758
202.139343	205.15155
203.06662	1439.037842
205.108658	108.090172
220.047119	10.113952
220.133469	22411.958984
220.145981	51.802422
220.152863	30.243536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220335
PEPMASS=539.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)O)cc1
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INCHIAUX=GAQHYZNOMLXSEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220335
SCANS=8852
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276.101318	277.440826
277.110168	2447.317871
280.170166	1104.039185
282.112671	35801.527344
282.132111	234.286697
290.117584	1717.025513
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310.124817	330.104095
310.1427	853.207214
311.111511	92.943619
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314.136444	108.654243
323.097595	7286.337402
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324.111877	174.753494
325.092346	332.99411
328.137451	398.739838
334.212128	79.973259
338.120026	1710.172363
339.127167	80.24791
356.131256	2365.725342
390.280426	1375.892334
407.308258	86.095779
408.289398	1045.106934
539.292603	85.983788
539.310181	396.16748
539.330505	41734.730469
539.359619	397.410583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220336
PEPMASS=335.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufezolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cn1nc(-c2ccccc2)c(-c2ccccc2)c1CC(=O)O
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INCHIAUX=JBJASTVVFKIZBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220336
SCANS=8853
37.008396	282.580505
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335.163055	117.720726
335.175079	9629.387695
336.165497	114.524223
336.319	19.448812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220337
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WVLOADHCBXTIJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220337
SCANS=8854
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286.166687	73.653801
287.179169	21.082712
287.319794	20.872274
288.356781	12.703538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220338
PEPMASS=298.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vamicamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(C(N)=O)(c1ccccc1)c1ccccn1)N(C)C
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INCHIAUX=BWNLUIXQIHPUGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220338
SCANS=8855
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253.163345	25.506828
255.128845	21.942352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220339
PEPMASS=305.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metamelfalan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(N(CCCl)CCCl)ccc1)C(=O)O
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INCHIAUX=QDGAVODICPCDMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220339
SCANS=8856
62.999592	75.062759
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259.077515	412.802551
260.062805	97.542747
288.055481	67.056938
305.081329	267.334381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220340
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
INCHI=InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3
INCHIAUX=JACAAXNEHGBPOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220340
SCANS=8857
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298.142303	144.989731
298.779572	19.165245
338.150604	3528.650635
338.164917	35.77417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220341
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SPECTRUMID=CCMSLIB00016220341
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220342
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220342
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220343
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=DRZXDZYWZSKFDL-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016220343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220343
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220344
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220344
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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234.10994	27.403915
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236.128326	10753.463867
236.140915	22.744823
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254.122086	64.996544
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279.12204	13.281917
285.081116	51.905209
292.099792	277.235443
298.085999	38.890221
298.092224	17.682856
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372.151031	628.48938
399.174255	4202.395996
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400.17215	223.096634
401.182526	15.44276
537.159363	58.000546
537.205811	7154.850586
537.230042	106.326706
537.246216	69.786217
538.195984	24.229574
539.201904	138.275558
539.857361	17.305639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220346
PEPMASS=462.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD0156 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220346
SCANS=8863
43.029655	174.357529
58.058044	9280.713867
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71.067528	195.791946
86.083984	52.761002
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86.103783	327.371246
86.179466	35.2411
86.365494	23.193356
86.542198	29.464619
87.890289	21.389078
417.193024	1135.615234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220347
PEPMASS=395.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4788232 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1
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INCHIAUX=OIIUEKRYRHKNOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220347
SCANS=8864
55.045692	51.933384
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104.04731	99.401176
136.02095	141.685928
151.031128	271.413666
162.023697	19.562092
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177.035477	96.0215
178.043594	561.250305
190.041534	136.446381
190.0457	31.381428
272.121155	1061.964478
395.155853	1153.067383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220348
PEPMASS=262.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1nc(N)c2ncn(C3CCCC3)c2n1
INCHI=InChI=1S/C13H19N5O/c1-2-7-19-13-16-11(14)10-12(17-13)18(8-15-10)9-5-3-4-6-9/h8-9H,2-7H2,1H3,(H2,14,16,17)
INCHIAUX=PBPRQPIBDPMTFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220348
SCANS=8865
35.986156	54.843895
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65.007454	18.212711
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80.020157	822.57666
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92.021454	596.294067
107.0336	3541.25293
107.041962	63.943993
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108.017776	750.637085
108.937164	13.675378
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125.044434	118.669273
134.045151	2167.852539
134.053894	14.861629
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194.103271	242.33316
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220.108093	20.245529
220.119141	11761.374023
220.136368	43.555531
220.159607	32.349495
262.165283	726.027039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220349
PEPMASS=299.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimeprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220349
SCANS=8866
42.02298	506.040527
44.038994	171.930603
44.549656	13.850366
51.572193	67.073692
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55.047138	64.282837
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58.058067	27945.580078
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84.076721	99.117271
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100.110184	10092.152344
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101.106514	90.218567
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152.060593	64.355049
167.074158	280.214783
178.06546	69.652313
179.072067	482.756134
180.081085	2656.53418
180.091751	51.86964
181.088989	40.681461
198.036896	116.119164
199.044876	564.131226
206.098007	114.200317
212.052383	3962.652344
220.113968	113.376625
221.119904	233.292999
254.099609	715.092102
299.154663	303.11142
299.161713	167.046143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220350
PEPMASS=485.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=BDSYKGHYMJNPAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220350
SCANS=8867
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322.157196	174.002396
329.125	92.96328
337.158447	217.837799
347.16861	45.596832
353.131622	369.051758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220351
PEPMASS=318.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1140964-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23
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INCHIAUX=JLFSBHQQXIAQEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220351
SCANS=8868
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318.144928	109.965752
319.143433	295.79126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220352
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XKFIQZCHJUUSBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220352
SCANS=8869
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273.160034	4325.770996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220353
PEPMASS=457.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016220353
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SCANS=8870
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379.96936	5373.574219
394.978912	1056.487793
457.015167	94.566605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220354
PEPMASS=382.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220354
SCANS=8871
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173.071854	1271.647705
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246.128326	285.896515
248.144226	1075.764282
364.179169	59.557762
382.192871	7799.310059
382.221344	23.158592
383.367371	19.736568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220355
PEPMASS=394.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifluadom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1
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INCHIAUX=NPGABYHTDVGGJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220355
SCANS=8872
42.02261	255.840012
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394.13855	6034.595215
394.161774	61.602276
396.133209	143.100555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220356
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220356
SCANS=8873
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220357
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220357
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220358
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HZQHAAFWVRDHMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220358
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165.036591	22718.730469
165.054565	72.457939
165.778381	29.850016
166.053314	36.466339
166.328674	12.631177
166.590271	21.612204
166.741776	27.5205
166.774612	15.068882
167.032593	584.576843
167.847275	16.647049
195.084717	375.353729
376.138184	34.565659
377.140991	20.275606
377.22757	44.098316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220359
PEPMASS=504.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosuvastatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
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INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220359
SCANS=8876
43.006805	67.493912
81.06736	45.437504
97.062981	29.205158
251.167068	30.440161
322.129974	13.93471
398.130768	102.062378
424.141632	24.811241
504.155853	76.813675
504.15976	39.858227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220360
PEPMASS=482.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosuvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
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INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220360
SCANS=8877
73.022934	45.683449
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108.07785	58.333046
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109.073662	110.298035
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122.03968	75.663078
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149.108429	253.03923
161.106415	24.496048
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214.10173	44.982327
215.083542	50.501862
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230.110901	93.052971
243.116135	121.827515
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258.139374	3464.287109
258.183929	26.904327
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270.150787	44.248138
272.156891	1303.009888
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281.146606	14.349823
282.140228	271.370453
284.157593	49.334126
296.157166	106.832428
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350.129974	83.6045
368.171326	39.38596
376.149261	199.257156
378.129639	255.771576
385.181396	135.742386
402.183136	112.250862
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404.200165	701.180176
422.153839	389.861084
424.148285	53.595467
446.151672	147.688522
456.778839	46.789192
464.165192	147.638489
482.176636	3921.07666
483.202087	91.781136
484.170746	167.543594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220361
PEPMASS=467.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/3079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1
INCHI=InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=HVMKWKIPLGPYAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220361
SCANS=8878
39.012085	110.808327
44.039307	198.006943
55.046688	7032.365723
56.042667	291.18573
65.032768	192.406143
67.049545	199.721542
70.060318	603.623596
72.040123	417.910248
78.029633	246.3992
79.049744	246.255386
80.045898	175.448044
81.066376	1069.251465
83.082184	16162.604492
84.077782	1126.852173
84.424774	15.760476
85.050011	686.084778
91.051689	273.125702
92.047241	258.241516
93.055016	211.637741
96.078415	382.908264
98.058067	2208.065186
99.070107	108.633774
104.046715	174.361267
105.069359	175.352356
106.063873	388.694519
107.058823	216.517975
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116.047974	87.518967
117.041672	93.318375
118.052376	194.768402
118.063278	700.173035
118.076195	87.759483
119.071716	435.722534
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124.074432	687.787537
130.063721	106.8004
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132.06781	654.463196
134.058792	98.320358
135.068741	158.044876
136.073898	101.480042
138.090317	401.571777
143.072357	214.881226
147.068817	64.035957
150.090302	284.275482
152.107178	2539.091309
152.120789	78.604759
157.078262	183.527893
158.083618	77.318375
159.079727	165.325317
162.09166	461.666992
165.065125	152.15274
170.097687	182.273499
171.091919	782.465149
172.078384	181.555923
172.088043	212.921143
174.091187	631.269531
177.066879	240.08432
187.086746	80.877266
189.101151	262.881226
190.110199	1432.062134
193.060333	171.402176
193.131683	189.91124
200.107208	1247.96106
203.119125	550.772339
205.133881	764.373352
217.132202	74.881226
219.149475	1190.20459
228.136932	945.380188
275.102539	134.59697
275.111481	69.525772
275.122406	104.924126
275.139069	52054.003906
275.157898	308.730347
276.311615	18.720554
276.455597	52.516987
276.593201	18.279446
309.16864	64.238533
355.174683	132.952148
357.19342	2691.232178
358.18399	98.602776
467.263733	1030.14502
1064.163208	10.48004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220362
PEPMASS=489.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/3079 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1
INCHI=InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=HVMKWKIPLGPYAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220362
SCANS=8879
190.109985	58.021919
219.14679	46.249073
489.248871	443.232483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220363
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
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INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220363
SCANS=8880
22.94594	18.769785
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187.08725	179.237045
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244.107315	151.999969
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263.116638	46.019176
277.13504	104.171425
290.116974	12.818162
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305.128662	734.340271
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317.130096	40.885303
319.145844	89.162117
333.127228	45.741901
334.120819	11.639181
334.156342	177.95668
376.165375	3425.104492
378.612152	12.981977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220364
PEPMASS=311.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altrenogest [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C
INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3
INCHIAUX=VWAUPFMBXBWEQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220364
SCANS=8881
32.087242	11.0
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1103.390503	11.0
1286.426025	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220365
PEPMASS=417.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-2300559 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)
INCHIAUX=DWQVYDLTPMGYNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220365
SCANS=8882
21.02346	11.0
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997.29718	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220366
PEPMASS=435.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-2300559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)
INCHIAUX=DWQVYDLTPMGYNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220366
SCANS=8883
43.008095	35.050804
105.031754	112.869331
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149.022903	4584.362305
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165.069229	355.98941
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375.243835	50.0392
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419.727753	17.345827
428.44754	12.703712
435.272614	73.274895
436.233795	65.38559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220367
PEPMASS=462.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD0156 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1
INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220367
SCANS=8884
35.01519	16.838266
58.065475	1247.504272
58.069622	42.404881
86.078461	46.162937
86.096466	4203.993164
86.106705	66.81778
333.134308	36.481606
417.194946	210.000381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220368
PEPMASS=457.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0623 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCCO)c1c(Nc2c(F)cc(I)cc2)n2cncc2cc1
INCHI=InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)
INCHIAUX=RFWVETIZUQEJEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220368
SCANS=8885
53.038647	50.857334
78.033463	115.714043
82.944435	42.792419
104.035942	73.250587
105.044579	452.313934
120.044365	49.229183
120.055496	1715.875244
120.070053	29.90793
121.039093	214.957825
131.047729	132.253128
148.050385	1701.740112
159.043091	250.138535
178.053726	45.558872
198.059113	60.700718
221.057739	32.177208
225.046661	183.681213
239.081375	53.896633
239.089844	4688.365234
240.101196	38.619453
241.063492	90.122139
241.087341	32.836449
250.084045	37.834473
253.031784	28.655071
253.064651	5425.220703
253.085892	30.095921
254.060837	42.594116
268.074615	100.870316
347.9646	62.78857
352.955505	33.792572
353.983429	45.314301
353.988495	27.50054
358.953278	58.501205
367.970764	65.958809
367.977448	68.467728
375.98233	72.707527
377.959595	32.174118
379.969147	1319.99353
379.987793	44.116505
380.962646	28.108978
380.977112	111.420715
394.976685	41.206799
394.980713	279.520264
457.026489	24.769135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220369
PEPMASS=395.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4788232 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1
INCHI=InChI=1S/C18H26N4O2S2/c1-13(2)26(23,24)22-15-8-6-14(7-9-15)11-20-18-21-17(12-25-18)16-5-3-4-10-19-16/h3-5,10,12-15,22H,6-9,11H2,1-2H3,(H,20,21)
INCHIAUX=OIIUEKRYRHKNOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220369
SCANS=8886
55.05508	23.214409
67.053703	53.480263
79.054085	23.136763
93.069557	32.770184
95.085228	151.953079
135.013031	47.924328
151.031799	83.646576
177.035614	138.946182
190.043518	208.395706
240.009308	17.045885
272.121429	342.424774
395.157898	558.922363
396.148499	20.013922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220370
PEPMASS=262.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1nc(N)c2ncn(C3CCCC3)c2n1
INCHI=InChI=1S/C13H19N5O/c1-2-7-19-13-16-11(14)10-12(17-13)18(8-15-10)9-5-3-4-6-9/h8-9H,2-7H2,1H3,(H2,14,16,17)
INCHIAUX=PBPRQPIBDPMTFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220370
SCANS=8887
38.015163	51.91069
39.022877	193.888184
41.038994	569.541504
43.029518	86.319382
53.997402	44.090961
55.029293	301.548309
56.012539	75.323334
65.013008	43.673203
69.009369	35.641838
69.069839	1122.801758
80.024429	803.19635
80.033142	41.618324
81.008057	239.226364
81.018425	45.353207
82.039917	333.23407
83.024658	68.363785
92.023796	211.731262
92.032883	36.21785
107.034943	2394.206787
108.019409	644.858215
108.029709	19.668524
109.050713	2701.517578
110.030502	28.606041
110.035286	469.779419
110.049179	61.524967
134.046051	1671.749512
134.904922	24.015499
135.030228	16185.503906
135.040207	175.962418
135.045456	50.762672
135.753723	16.310183
136.027344	161.910767
152.016953	17.031727
152.05661	16386.414062
152.06514	93.871193
152.072601	27.433962
152.732056	11.684382
153.05368	239.543686
153.199829	14.18571
154.005295	14.965382
194.105484	115.705856
203.091873	24.688772
220.119415	7045.283691
220.138947	52.50491
221.114334	138.531189
221.130905	22.861635
221.515518	21.975689
262.166718	181.937454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220371
PEPMASS=299.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimeprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220371
SCANS=8888
42.033741	303.344727
44.05003	303.355652
46.065479	21.758713
55.05426	151.47374
56.050041	195.162079
58.05006	44.207054
58.065285	19189.03125
58.073711	245.719513
58.643936	25.435686
70.064766	142.578278
71.07283	382.41806
80.049683	62.88876
84.080322	226.927277
85.088493	491.050262
100.112274	6294.433594
100.121758	33.909943
106.066269	48.766918
129.069931	76.936081
151.053894	49.370037
172.034134	78.962395
178.06456	57.996441
179.073105	223.971756
180.080292	1900.328369
180.093613	99.551262
199.045273	549.892029
212.052979	2870.016846
220.112366	48.694321
221.11882	167.531754
254.100403	358.929108
299.159393	140.950089
299.163849	15.851333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220372
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-15845 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1SCC(C)CNC1COc2ccccc2SC1
INCHI=InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3
INCHIAUX=HZQHAAFWVRDHMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220372
SCANS=8889
41.040543	49.559601
44.979458	393.0289
46.996223	225.541779
58.995289	322.904602
70.994629	238.105576
72.081985	139.539658
77.039192	390.915802
79.054085	183.831802
87.027916	93.720673
91.054024	1304.696045
97.012039	122.674049
103.0541	1313.227051
104.056221	56.4739
107.049461	1200.035156
109.010384	718.65625
110.096527	54.572502
111.026215	133.406662
119.049698	1485.496094
121.009819	37.432076
121.065002	353.764862
125.006485	277.637512
131.048935	4644.119141
131.064651	24.464884
131.963531	26.302206
132.056763	5115.432129
132.063171	220.895081
132.865158	15.290507
135.026108	3819.292236
137.005524	37104.980469
137.020538	558.59906
137.042023	226.626785
139.00174	1076.289551
139.038773	47.558216
147.026077	558.34436
147.033676	74.991379
150.012756	1212.92627
153.036484	511.433258
163.021072	869.171082
165.02536	57.813213
165.036865	20221.181641
165.049118	74.915382
165.861847	10.2054
166.060623	55.740463
166.323196	23.365532
167.032257	208.799225
195.082214	373.390137
377.141663	47.908051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220373
PEPMASS=467.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/3079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1
INCHI=InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=HVMKWKIPLGPYAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220373
SCANS=8890
39.023628	101.186493
41.040745	94.276306
55.054276	3790.600098
56.04961	45.318394
67.054184	108.959038
69.070694	45.567024
70.064903	387.53183
72.044037	193.859482
72.080177	63.553867
77.038826	62.666752
78.033745	99.055283
79.054405	95.804962
80.049049	114.989952
81.069901	485.528015
83.060616	45.966476
83.085403	9891.873047
83.09642	114.306274
84.08062	1055.497192
85.051712	390.556061
91.054153	275.518005
92.049294	317.080719
96.079689	183.069656
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104.048592	85.436401
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111.08033	113.342842
117.056419	160.980072
117.069748	34.666557
118.065613	303.06601
119.060219	823.98407
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129.068939	60.320168
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161.083908	100.008293
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162.090118	258.642151
165.064957	150.10643
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171.100693	75.943481
172.08728	104.526726
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174.091125	383.314087
177.065125	48.45002
185.094894	85.21566
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186.090576	121.521431
188.079346	52.880024
188.106033	110.427582
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190.085312	76.056831
190.10907	775.008484
190.115372	65.399582
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198.092209	40.721653
199.122116	56.053288
200.106781	1009.104858
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219.149536	622.387329
228.138626	768.002441
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275.056091	36.099297
275.122864	59.366013
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275.13916	34013.285156
275.153107	75.728294
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277.137848	96.345863
321.170868	37.129192
338.174316	53.004581
355.176636	62.43642
357.191864	1862.044434
467.264984	1155.407471
468.287781	64.889191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220374
PEPMASS=485.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=BDSYKGHYMJNPAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220374
SCANS=8891
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123.08036	214.444382
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169.06749	337.422729
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235.112671	324.71106
237.126053	226.177246
239.141068	211.922195
245.098267	176.26622
246.10437	285.488342
247.148712	122.066925
249.127304	121.066582
251.143524	319.331726
259.142303	107.911148
260.11969	425.777863
261.128601	1146.123535
261.137238	282.465027
265.125092	198.332916
265.161255	174.510727
273.126465	213.288376
275.14389	860.873291
276.152008	1910.70752
277.161957	178.76973
279.138519	433.977142
281.135345	266.138062
286.135559	485.967468
288.113983	109.888992
289.159515	314.22226
291.136566	122.866608
293.155029	148.511078
294.158936	373.065887
295.149628	148.621979
295.172272	157.555618
299.145325	379.266449
304.147522	738.679321
307.173737	93.511192
317.154083	423.502533
320.095673	60.466652
322.15686	111.955345
336.12561	66.155548
337.163177	222.134079
353.131073	321.332581
355.172424	55.489151
371.136993	175.622772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220375
PEPMASS=318.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1140964-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23
INCHI=InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
INCHIAUX=JLFSBHQQXIAQEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220375
SCANS=8892
44.049446	66.0
71.04689	45.0
73.15126	21.0
77.03801	135.0
105.069389	2410.828613
105.079056	100.0
105.108032	26.0
105.850029	45.0
117.05851	140.0
130.063919	80.0
132.080307	1669.0
132.090424	11.0
134.287231	41.0
142.051437	73.0
154.039429	250.039215
155.028305	94.0
155.090881	110.0
169.048645	173.0
172.054733	92.0
187.060959	1098.802734
187.887009	41.0
199.055634	80.0
199.062286	87.0
200.068787	171.0
201.08165	93.0
214.0755	107.0
217.070969	47.0
238.115173	88.0
239.493744	11.0
251.972748	66.0
279.095001	88.0
287.085846	72.0
316.121552	919.875977
318.133881	639.0
319.009155	62.0
319.17749	63.0
548.583923	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220376
PEPMASS=273.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perisoxal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CN1CCCCC1)c1noc(-c2ccccc2)c1
INCHI=InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2
INCHIAUX=XKFIQZCHJUUSBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220376
SCANS=8893
39.023048	193.401413
41.038116	489.502411
43.055466	93.157631
44.049355	503.460876
55.054272	795.533142
55.061256	101.785538
56.049564	473.708344
60.043991	237.039185
69.069366	752.210083
70.065704	197.132263
72.045227	419.739319
74.059532	292.47406
81.069618	105.332321
82.066048	158.774902
84.081139	1249.602173
95.048714	108.25647
96.081551	99.220886
98.096222	1408.68811
100.076248	523.093567
105.033806	792.458801
115.053535	71.954788
126.090828	200.343018
128.106415	2914.650146
273.160828	735.013184
274.674805	28.340885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220377
PEPMASS=382.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENPERIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
INCHIAUX=FEBOTPHFXYHVPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220377
SCANS=8894
55.054985	302.616364
74.015564	21.374416
75.022194	181.952316
84.081581	708.94165
95.029015	2795.868164
95.03524	62.055328
95.042786	72.398422
109.044632	473.832001
113.040688	446.485687
122.920609	17.308134
123.006531	94.971626
123.024132	63771.699219
123.036652	1782.347778
123.346069	74.6912
123.490639	37.457146
124.01297	110.780693
124.119942	16.519367
124.15432	16.227715
124.351509	22.281118
124.651184	21.95002
135.05455	123.838181
146.053207	71.626762
147.059708	186.634232
149.076004	96.473419
163.053864	101.604492
165.071106	33414.816406
165.086746	183.04837
165.18573	44.303524
166.391907	15.612639
166.404053	23.181011
166.603958	18.0819
173.071793	186.982361
201.101898	556.94519
218.12886	1180.697144
218.135422	88.288246
230.136002	59.2127
246.129623	286.054169
247.126312	80.118027
248.145767	633.122986
364.184937	136.677734
382.192993	4728.493164
382.214111	125.306587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220378
PEPMASS=394.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifluadom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1
INCHI=InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)
INCHIAUX=NPGABYHTDVGGJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220378
SCANS=8895
42.034122	136.123962
56.049881	331.369873
68.050026	95.3638
82.995384	649.979065
83.26445	47.226482
85.010475	78.430496
86.060814	130.77861
91.053795	933.9151
103.056381	29.144991
104.050171	97.495026
105.070618	75.284561
106.065529	115.46862
109.044662	3815.020508
109.06424	21.663158
110.005363	53.113491
110.989738	25209.513672
111.00386	287.671295
111.829506	32.255783
112.985313	736.368408
115.054146	104.401367
116.049599	372.78537
118.065292	1068.44873
120.080025	93.499062
122.039551	819.00592
122.047409	42.243778
124.021225	228.504135
124.05616	148.932922
126.037605	220.78598
128.016846	140.711487
130.065048	918.728638
131.072922	1986.151611
132.069885	184.033676
133.045868	70.712021
134.006668	38.594433
136.056198	326.225677
140.015656	227.956772
142.065582	342.172058
144.081512	1612.710815
145.077713	91.191734
146.096069	2078.008057
152.016098	213.936615
158.079681	41.586487
158.085632	80.021027
159.089203	227.340866
162.070465	76.841644
165.070618	382.828156
171.087631	115.133545
172.077393	34.339222
183.06012	23.380558
197.075439	236.216248
209.078964	78.942719
211.078217	454.192993
212.087769	871.606506
214.102463	962.786499
218.09549	165.713776
222.072052	441.522491
223.079559	1043.736206
225.078918	172.736603
225.094559	989.586975
226.102386	2840.521729
230.098801	59.211952
231.092468	68.168671
231.105942	88.556374
235.080566	417.873169
237.0952	148.07222
238.102539	11024.071289
239.109344	28.700703
240.106537	103.825264
240.118195	3958.259277
240.137482	41.235294
240.891602	14.675124
247.12294	529.783691
247.133698	48.133141
250.102905	1501.344482
253.079575	119.493011
254.120209	370.267975
265.112091	225.055237
267.129486	5929.038574
268.069275	78.160675
268.11145	149.662735
268.120209	58.463184
271.090179	48.02713
273.108368	104.829643
281.082489	61.928905
285.138397	13.835385
285.141846	56.482067
332.092773	26.860533
350.083618	54.217781
351.106598	55.852207
359.101288	272.167206
363.090698	30.435226
376.126312	35.981068
377.11203	2214.026123
394.138031	3206.170898
394.166229	39.587994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220379
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mindodilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1
INCHI=InChI=1S/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2
INCHIAUX=ARFNSMYWLYZEPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220379
SCANS=8896
44.049656	104.250496
58.06477	187.984283
68.049171	248.678146
81.070061	170.944809
82.065628	234.627579
86.061081	314.67804
94.066444	42.550991
96.080856	1572.938354
98.096428	400.119141
104.04821	78.585297
105.072243	103.069588
107.048752	150.704575
110.096634	1472.244507
112.112579	266.579865
116.051086	111.021812
118.065178	396.296783
136.112686	375.629944
144.079391	394.865143
146.05864	229.872482
161.096405	134.944
172.076324	506.309143
190.121643	647.301453
204.137772	1360.901611
218.156448	67.585136
232.171051	63.945427
248.164383	2479.252441
381.218628	1484.320679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220381
PEPMASS=482.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosuvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)
INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220381
SCANS=8898
107.071899	65.17038
109.076279	48.177769
122.09726	115.257507
124.084877	68.363022
133.045563	207.425003
135.093506	124.187889
147.05899	53.725464
149.10701	199.228287
151.123169	93.650887
174.06813	61.832165
201.084	17.683403
203.09552	93.140404
217.09845	56.478489
217.103241	94.43483
230.106766	119.280273
242.107834	40.608559
244.123932	84.731323
246.140259	90.478828
256.126587	251.573227
258.139923	1890.251953
270.141357	667.781494
271.140381	247.56636
272.15564	966.798401
282.138275	287.900879
297.159088	38.911522
300.150574	1142.423218
308.15564	85.460617
344.183014	65.565323
376.147888	285.819153
378.124023	130.901184
384.170624	84.183228
402.169128	100.177917
403.188019	167.388763
404.197052	434.975922
422.157196	184.709778
446.157074	148.521469
482.175629	2580.513184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220382
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)
INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220382
SCANS=8899
21.103043	11.0
39.447056	131.0
58.028553	120.0
58.491287	49.0
77.039391	74.0
80.048607	106.0
91.053513	450.0
91.064819	38.0
93.055466	88.0
95.086006	143.0
96.044067	122.0
106.064713	341.0
108.044327	133.0
115.054153	512.0
115.067017	96.0
116.042862	53.0
117.068306	290.0
118.059814	112.0
119.049065	137.0
120.0821	106.0
127.054817	354.0
130.06572	146.0
131.059525	344.0
133.074417	894.0
145.064987	6547.793457
145.076874	547.0
145.082901	139.0
145.632141	32.0
145.70607	14.0
146.100662	99.0
148.061066	660.0
149.866364	25.0
154.598389	100.0
157.062836	23.0
159.054245	206.0
160.084854	70.0
161.070908	1519.0
162.090179	124.0
171.083725	84.0
173.070053	825.787292
174.091309	192.0
175.087296	1758.119263
175.098526	50.0
175.966232	51.0
176.082932	118.0
185.068848	87.0
186.376633	11.0
187.089172	95.0
188.078674	101.0
188.085129	198.0
201.066086	1593.0
201.080505	210.0
202.098099	362.0
211.087158	108.0
213.097687	114.0
215.092407	251.0
217.119568	124.0
230.090912	385.0
232.108322	465.0
233.004944	12.0
235.124252	98.0
243.102051	74.0
244.110138	193.0
246.093842	100.0
269.914856	70.0
301.417603	61.0
303.113281	93.0
305.129425	556.0
306.945282	44.0
319.133453	142.0
332.146545	94.0
333.125183	177.0
334.170441	67.0
344.114075	81.0
345.718353	11.0
360.226349	78.0
362.151581	75.0
376.049103	11.0
376.091736	17.0
376.165039	2883.0
376.201385	50.0
379.34256	32.0
476.864349	11.0
537.75293	11.0
661.899597	58.0
1218.277832	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220383
PEPMASS=311.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altrenogest [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C
INCHI=InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h3,8,11,13,18-19,23H,1,4-7,9-10,12H2,2H3
INCHIAUX=VWAUPFMBXBWEQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220383
SCANS=8900
41.039124	56.610764
43.017895	87.673241
55.018143	1171.095947
55.053982	242.100708
55.058247	145.441345
67.054184	155.877518
69.034004	134.418716
77.038429	390.002472
79.054558	401.951172
81.069786	344.200043
83.048714	289.660583
91.054245	735.179871
93.069359	353.974396
95.047607	84.662979
95.086105	153.806076
103.053932	133.823364
105.044502	77.248688
105.069977	673.888428
107.048988	1183.386719
107.086533	111.874023
109.06543	95.470451
115.055733	325.071533
117.069809	461.645355
119.085419	368.250458
121.065285	268.010193
123.081909	101.867973
127.053825	171.018585
129.069077	600.158875
131.049332	135.916824
131.0849	431.633667
133.065048	666.84375
133.100418	95.564987
135.079849	512.070374
141.069763	571.334595
142.070694	47.22855
143.085709	436.182648
144.056747	259.597748
145.101471	286.249878
147.081375	214.841888
152.060806	92.579987
153.070831	153.909042
155.084442	376.685059
157.065399	398.24472
157.102005	230.994858
159.080841	1376.623291
159.117538	131.30484
165.070496	227.678818
166.078796	256.68396
167.085571	259.509033
169.065277	77.910622
169.076431	67.702385
169.101517	219.932739
171.082596	258.551208
171.118195	126.456535
173.09404	167.72168
178.079269	239.306412
179.085114	364.674927
181.064362	62.267303
181.101074	408.156158
183.080048	167.340164
183.117294	265.547668
185.09642	473.802612
185.133636	223.968704
187.11232	161.337143
190.077484	55.12038
192.091888	148.196716
195.118561	248.493652
196.085083	90.601608
196.090103	85.36544
197.096298	231.353455
197.132248	234.974594
199.110992	867.896484
207.11705	168.29509
209.099121	93.743034
209.135361	173.497208
211.113541	160.838791
212.119141	508.7836
213.089966	77.939598
213.126617	515.740967
217.101044	73.614746
222.10498	86.498016
225.127853	1019.649902
227.142136	3285.938232
227.162018	18.986197
233.13324	160.232025
235.147232	77.585968
237.129196	131.294891
239.144012	69.84063
242.163925	77.236061
251.141037	517.822815
252.150955	544.8078
269.1539	832.331238
293.190582	311.314148
311.200989	1484.089111
312.193787	63.105213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220385
PEPMASS=435.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-2300559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)
INCHIAUX=DWQVYDLTPMGYNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220385
SCANS=8902
65.038315	580.690552
91.053238	268.60498
105.033699	468.636658
121.028595	762.643982
135.044037	138.130157
149.023453	6557.467285
149.036621	425.659882
165.06842	229.972534
177.055252	105.637001
178.077545	557.501587
195.100418	249.815094
223.075912	456.939758
224.08345	3076.502197
375.158478	174.541107
418.170654	87.764824
434.254333	154.755707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220386
PEPMASS=318.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1140964-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23
INCHI=InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
INCHIAUX=JLFSBHQQXIAQEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220386
SCANS=8903
105.070244	1610.37207
117.061333	110.0
132.081085	635.405273
317.118927	128.0
318.15741	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220387
PEPMASS=462.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD0156 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOc1ncc(-c2cc3c4c(cnc3cc2)n(C)c(=O)n4C2CCOCC2)cc1
INCHI=InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3
INCHIAUX=AOTRIQLYUAFVSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220387
SCANS=8904
58.06525	3325.288818
86.09639	9406.988281
86.104233	250.564331
86.926201	22.210815
417.192871	318.354919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220388
PEPMASS=395.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4788232 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)NC1CCC(CNc2nc(-c3ccccn3)cs2)CC1
INCHI=InChI=1S/C18H26N4O2S2/c1-13(2)26(23,24)22-15-8-6-14(7-9-15)11-20-18-21-17(12-25-18)16-5-3-4-10-19-16/h3-5,10,12-15,22H,6-9,11H2,1-2H3,(H,20,21)
INCHIAUX=OIIUEKRYRHKNOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220388
SCANS=8905
95.085709	210.421158
151.031311	272.838013
178.041428	217.397995
190.04126	88.543961
272.119568	393.681763
289.144257	87.163399
395.157867	701.346375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220389
PEPMASS=299.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimeprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
INCHIAUX=ZZHLYYDVIOPZBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220389
SCANS=8906
42.033871	318.98288
44.049709	257.667969
46.065266	77.82354
56.049751	357.509277
57.069481	64.23806
57.998844	59.458286
58.043636	81.598198
58.051414	52.694473
58.065128	24633.376953
58.074291	156.184494
58.504917	22.276642
58.6432	17.728689
58.971561	14.95571
59.062737	78.098854
70.065247	189.984238
71.072212	237.920212
84.08065	180.754623
85.088142	645.682251
91.054573	78.291084
100.112007	9827.711914
100.118477	18.246351
100.125839	13.210531
101.108055	60.110611
106.066055	65.320251
123.026001	23.363596
124.02121	102.734161
128.047226	68.43338
129.071182	52.205074
131.085831	172.05217
144.077835	77.992355
151.05278	43.290573
167.071823	159.056351
178.066803	141.673401
179.072906	507.345673
180.080536	2711.721924
184.032425	31.773767
199.045731	607.553345
206.097122	42.550983
212.044769	13.443976
212.052536	3676.806152
213.529648	21.245369
220.108322	42.955296
220.115021	31.922491
221.121689	103.295547
222.122864	20.662155
224.053085	52.411682
238.069809	34.058933
239.075867	67.122047
254.099792	421.677185
299.157379	470.72052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220390
PEPMASS=376.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-15845 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1SCC(C)CNC1COc2ccccc2SC1
INCHI=InChI=1S/C20H25NO2S2/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16/h3-10,15-16,21H,11-14H2,1-2H3
INCHIAUX=HZQHAAFWVRDHMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220390
SCANS=8907
41.039478	81.435043
44.979481	401.355316
46.99493	208.46875
46.99921	57.480709
58.995258	627.96759
65.037979	97.9011
70.99501	177.984085
77.038391	460.755737
79.054161	174.276367
91.053871	1789.345825
91.068665	33.930347
93.033173	89.396713
93.069969	85.917473
97.010551	477.623993
103.054329	2356.917725
103.067734	17.523066
104.061775	369.194916
104.071404	45.054451
107.049294	906.621643
107.060425	63.195522
109.010948	1167.079102
111.024956	149.937408
119.04911	2136.383545
119.063629	15.000612
121.065262	506.264404
122.018059	117.280632
125.004845	410.891876
131.038483	72.327675
131.048981	6610.278809
131.059402	124.908852
131.070847	28.115452
132.056564	7371.324707
132.065857	64.379601
133.598572	17.309864
135.026428	5187.638184
135.035278	238.650726
135.040909	51.305969
136.95842	64.000145
137.005341	50322.441406
137.019699	497.062012
137.027466	24.549166
137.041992	220.465256
137.35257	20.49192
137.791	37.778931
138.045471	165.154739
139.000763	1054.139771
139.00618	78.770134
139.019028	147.893616
141.036774	66.716202
147.026337	628.677673
150.013107	1773.560791
153.036804	703.422363
163.022171	451.307922
165.036621	26647.035156
165.051132	66.075241
166.181595	10.7993
167.032227	513.691101
195.083664	500.660553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220391
PEPMASS=467.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rec 15/3079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccc2[N+](=O)[O-])CC1
INCHI=InChI=1S/C26H34N4O4/c1-34-25-14-8-7-13-24(25)28-18-15-27(16-19-28)17-20-29(26(31)21-9-3-2-4-10-21)22-11-5-6-12-23(22)30(32)33/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3
INCHIAUX=HVMKWKIPLGPYAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220391
SCANS=8908
39.02282	58.335579
44.049397	172.245392
53.038166	123.769119
55.017765	67.57383
55.054367	5801.913086
55.061661	130.356598
56.04966	116.084595
65.038933	61.254436
69.069992	98.837196
70.06517	602.546814
72.043892	188.522156
78.034325	142.250198
79.054466	230.665314
80.050163	128.881821
80.061401	63.69455
81.069588	825.677002
83.08564	12333.478516
83.090698	82.298027
84.080605	930.870728
85.051704	289.234711
91.054092	191.557526
92.049316	355.514038
94.064651	57.702549
96.044388	51.341915
96.080452	282.100006
97.052338	168.300293
98.059898	2056.031006
104.048279	115.775124
104.053406	67.578384
104.062683	119.443573
105.044693	98.599342
105.070747	63.803379
106.028877	298.111481
106.064613	345.697784
107.048729	53.804562
107.060204	133.111145
108.080399	371.978455
109.064705	326.30719
111.067574	253.682617
111.081596	89.942421
117.057472	79.10659
118.05188	119.973373
118.064842	548.844604
119.060204	709.854797
119.074997	336.882904
120.043777	106.351952
120.08139	150.965851
121.038101	52.729439
121.051933	76.351952
124.040443	217.64975
124.074844	387.942291
125.084167	165.760727
129.068863	93.161209
130.064453	155.980164
131.060959	330.447723
132.068878	367.786865
133.053528	90.100784
134.048569	79.819565
134.059769	118.131912
134.095703	84.57148
135.055435	158.659027
135.065598	117.41478
136.075378	61.06583
138.091248	425.540802
138.103882	52.867558
143.085251	70.311272
144.069061	62.178249
144.07991	143.153717
145.076965	140.623245
145.101837	73.362724
147.065964	83.61187
148.058823	51.889278
148.076645	168.931473
150.09024	232.299622
150.09816	80.691139
152.107193	2410.880127
152.121338	59.9431
157.075607	69.498512
158.082764	126.052277
160.063263	58.852627
160.076431	85.933441
161.071259	170.275711
161.083588	103.588821
162.054214	126.470802
162.092361	288.169617
165.065674	196.531555
170.098297	72.557198
171.090866	455.445038
171.102829	54.565372
172.08606	161.272614
172.112366	139.40564
174.090775	798.173523
174.105698	60.860096
175.085251	167.223221
179.082031	54.073341
184.112411	82.225426
185.106339	58.29916
186.09317	110.536926
187.121719	97.833847
188.104309	80.432426
188.10939	132.034439
188.131271	58.54377
189.101654	154.616135
189.113525	55.170155
190.086212	63.594601
190.110336	1074.105591
193.060547	153.266342
199.122955	205.180115
200.106888	1245.56189
203.117935	520.696228
205.133606	733.750671
214.12352	71.08345
219.149139	1277.9198
228.139038	996.797974
229.136734	62.449978
274.969604	51.120754
275.117737	70.543777
275.139313	47701.28125
275.160522	433.442078
321.170471	71.49585
337.165985	132.923416
338.178772	91.407623
355.173401	132.341675
355.180634	58.102787
356.17746	60.059849
357.191437	2313.340576
467.264832	1436.869995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220392
PEPMASS=485.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HALOBETASOL PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=BDSYKGHYMJNPAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220392
SCANS=8909
41.039173	140.177658
43.018002	389.108795
48.984257	679.706299
55.017445	161.356537
57.033741	1844.340332
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69.03299	187.318848
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91.054314	1106.873779
93.009621	607.269653
93.069878	850.839966
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97.065392	138.831802
103.054565	254.24971
105.069511	1063.373901
105.077431	132.872101
107.048813	271.68573
107.084999	1013.873535
109.044754	159.830582
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109.100868	528.354004
111.06163	129.963516
115.05368	324.250854
117.069641	856.113342
119.085747	744.076538
121.064598	8636.662109
121.077644	193.987534
123.080933	144.044342
125.038849	262.153687
128.062546	197.678925
129.07019	406.23645
131.0849	705.832336
133.063507	375.550232
133.101212	618.810608
135.061035	146.645203
135.080246	2271.124756
137.075409	201.126022
137.095428	128.641388
139.056107	618.241211
141.069717	288.57135
143.085815	542.236267
145.064926	917.466858
145.101257	386.958008
147.080063	1043.137573
149.059113	160.198227
151.055878	182.281174
151.090836	525.890625
155.085464	164.502792
157.064819	223.78923
158.073624	304.347839
159.080246	1386.648071
161.076004	146.473831
161.095581	1540.697388
163.054916	124.274475
163.091125	262.798859
165.071686	1160.33606
167.060989	173.948761
169.064377	473.898193
169.100876	146.149307
171.057983	142.790207
171.081055	1543.75293
173.096954	533.271729
175.074417	122.734062
175.092407	186.111389
177.070541	168.878296
179.084885	324.036682
181.101044	177.076065
183.056335	388.61618
183.082016	383.704071
185.058868	268.049103
185.07251	359.000732
185.096848	310.973419
187.070374	210.200058
187.077042	177.120667
187.090958	190.637268
189.071548	305.69812
189.104462	120.336479
191.086456	283.69928
193.101868	324.25412
195.056259	195.435684
195.079803	220.055466
197.09584	356.729492
201.092438	59.044952
203.086517	580.868591
208.088623	196.663727
209.071564	165.00531
211.11026	393.078735
217.103622	123.646751
219.079712	81.874336
221.097015	357.343414
231.079514	119.755409
231.115891	142.131607
233.093063	134.719879
233.13147	143.087265
235.109329	256.005188
237.12709	630.025818
239.107529	124.224792
239.143173	164.717102
241.103043	143.916321
243.117249	65.677773
245.0961	232.447876
246.104492	290.333893
247.110535	341.21521
250.13591	395.698364
251.143295	658.920288
256.121277	122.039665
257.073059	172.467468
259.112396	185.64122
259.147858	169.927399
260.120148	365.274414
261.127655	2025.523926
264.111328	72.665825
265.124481	121.677277
266.167969	337.932159
273.127167	269.540436
274.135864	558.698608
275.113434	57.776176
276.15036	2442.108643
279.124329	118.211945
279.135376	287.383453
279.140106	261.38385
281.134338	338.823792
284.119202	214.474533
286.135101	135.322739
289.117889	182.18042
289.158386	486.259216
293.151672	388.209717
294.161194	726.325562
295.149231	139.934174
297.165527	262.108307
299.142426	783.753845
302.125916	123.337975
304.145721	536.719849
307.170105	185.582092
309.100281	71.349716
317.154114	548.317139
319.152374	263.496552
325.133453	166.934097
327.114563	166.608566
329.130615	165.076279
335.121094	226.238007
335.163025	123.329514
337.160034	305.31134
343.141937	134.485474
353.129883	566.111389
355.127411	240.737411
373.136932	340.486786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220393
PEPMASS=273.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Perisoxal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CN1CCCCC1)c1noc(-c2ccccc2)c1
INCHI=InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2
INCHIAUX=XKFIQZCHJUUSBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220393
SCANS=8910
39.023304	125.656509
44.049973	198.302292
45.033237	91.22361
55.053623	416.840881
56.049946	381.336334
58.066643	61.556362
60.044701	304.323883
69.069756	587.150208
70.065491	116.844353
72.043808	362.495453
74.05938	271.762085
77.038406	258.538483
82.064987	360.25592
84.080635	1576.497559
98.096413	700.894531
100.075058	575.352356
105.033493	888.99469
126.090721	173.92662
128.107025	5403.628906
273.161102	1368.537476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220394
PEPMASS=382.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENPERIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
INCHIAUX=FEBOTPHFXYHVPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220394
SCANS=8911
55.053921	53.927528
56.048702	91.561745
65.038933	63.037811
67.055099	169.858154
75.023048	194.544113
82.065506	205.1297
84.080719	691.962524
93.033043	90.384628
95.0289	3585.810547
95.036263	64.594322
95.042641	36.288448
99.024109	28.608959
109.045265	893.1297
113.039368	436.878448
122.978157	73.357719
122.994392	29.609072
123.007195	19.370064
123.024094	86566.203125
123.036835	2828.921387
123.120003	55.606674
123.345963	109.161118
123.352783	126.887619
123.598946	20.360006
123.654488	36.591835
123.702026	12.211138
123.795692	19.57439
123.846321	20.319956
123.861725	17.418215
123.869781	22.045599
123.999672	19.146309
124.034607	98.867271
124.046646	15.955258
124.089142	25.24378
124.263008	23.844818
124.284912	18.106951
124.294533	16.671566
125.024429	67.629288
130.064606	50.618744
131.073776	80.118568
135.055618	238.987152
145.072647	46.674198
146.050827	89.8881
147.054413	164.162277
147.060287	238.157333
149.077194	184.733841
165.030304	13.854474
165.07074	43674.058594
165.086151	367.789032
165.197006	12.298494
165.444168	16.70443
165.452255	16.269585
165.645966	10.060653
165.698227	21.126144
165.736008	20.255072
165.865082	17.056707
165.935135	33.385345
165.950394	12.312126
165.981552	26.301037
166.048752	23.753618
166.090027	32.727936
166.636475	15.085569
166.677979	23.825449
167.073807	161.866547
173.07106	746.960938
201.103287	790.187866
206.096573	59.063858
207.097519	43.089241
218.129364	1433.90332
246.128357	261.955048
246.133316	10.784434
248.144165	589.905457
248.152893	49.987549
364.186371	63.496841
382.19223	5806.471191
382.217407	93.982857
383.179901	76.1437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220395
PEPMASS=394.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifluadom [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)c1cscc1
INCHI=InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27)
INCHIAUX=NPGABYHTDVGGJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220395
SCANS=8912
66.353943	100.0
82.996002	100.0
83.03035	76.0
91.031204	105.0
91.054802	205.0
109.042358	103.0
109.046043	165.0
110.98999	1067.224976
112.002312	111.0
118.062645	132.0
124.021904	90.0
124.063881	113.0
131.073776	108.0
136.054276	55.0
146.083099	116.0
212.366684	100.0
213.308426	36.0
215.108307	126.0
222.067368	138.0
226.101807	98.0
237.011276	81.0
238.102722	337.0
240.123672	166.0
247.119919	98.0
247.127319	86.0
250.106476	108.0
253.118469	93.0
257.069336	112.0
267.127808	122.0
267.135498	166.0
344.082642	81.0
377.111176	90.5084
394.143799	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220396
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mindodilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COc1c2cc[nH]c2ccc1)CN1CCC(COc2ccccc2)CC1
INCHI=InChI=1S/C23H28N2O3/c26-19(17-28-23-8-4-7-22-21(23)9-12-24-22)15-25-13-10-18(11-14-25)16-27-20-5-2-1-3-6-20/h1-9,12,18-19,24,26H,10-11,13-17H2
INCHIAUX=ARFNSMYWLYZEPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220396
SCANS=8913
58.063774	115.0
83.071854	80.0
95.048615	107.0
95.073112	126.0
98.084366	78.0
133.053741	83.0
144.087265	29.0
146.071716	59.0
146.904312	29.0
172.076904	202.0
204.136719	205.248383
248.162933	106.0
249.175903	136.0
381.214783	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220397
PEPMASS=504.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosuvastatin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)
INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220397
SCANS=8914
43.01807	110.525505
383.119232	13.087047
398.134735	71.318771
424.147064	44.819759
486.141754	76.275986
504.158539	81.978508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220398
PEPMASS=482.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rosuvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)
INCHIAUX=BPRHUIZQVSMCRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220398
SCANS=8915
45.033028	67.542839
57.044216	119.428055
68.049347	54.09341
73.027977	33.931606
97.027153	177.900604
107.059914	61.998642
108.081871	147.198135
120.082359	27.699644
122.039528	279.713287
122.095642	28.18705
123.080933	82.914223
133.045197	688.165405
133.074158	128.994019
135.092941	63.161179
147.061676	41.22353
149.107376	62.319035
151.123688	138.074142
189.080978	546.049011
201.079071	133.998306
202.102188	48.715527
203.097916	175.93895
215.112564	127.69416
216.091919	91.497047
217.093903	10.006427
217.101349	513.530396
229.102463	137.079514
239.094971	51.264141
242.109436	53.084206
244.123672	115.993088
245.106155	23.896885
245.132874	325.886597
252.101562	84.799858
256.123138	595.846802
258.140656	4863.543945
258.156311	95.116905
259.133667	110.794724
268.12677	44.343327
270.126923	76.20507
270.141357	1615.743408
272.121948	68.714813
272.156616	1652.118896
281.127625	45.826279
282.142181	792.147705
296.158142	91.590073
297.163849	109.089111
298.132202	182.350006
300.151306	2719.380615
314.165222	516.019653
324.11377	22.609726
342.12674	50.534218
344.181519	111.500908
360.133545	51.989029
368.165039	40.788883
368.178864	75.074532
370.1586	117.237801
376.148987	640.655151
378.130066	260.552429
386.176178	62.461308
386.188538	21.605904
389.173706	39.617928
402.165436	124.655884
402.182678	311.290741
403.193787	35.898563
404.196869	1298.497314
404.221802	50.676491
421.181274	87.766861
422.155457	680.022888
446.158325	261.257446
464.16275	219.849228
482.157227	240.670624
482.176361	6427.862793
482.202087	137.761826
484.167206	16.641514
484.446136	10.102457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220399
PEPMASS=376.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AFN-1252 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN(C)C(=O)C=Cc2cc3c(nc2)NC(=O)CC3)oc2ccccc12
INCHI=InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)
INCHIAUX=QXTWSUQCXCWEHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220399
SCANS=8916
42.034485	38.261436
55.017975	185.529083
67.041458	16.858696
77.037338	43.551395
80.049797	146.41507
91.05407	382.1651
95.036682	28.948193
96.044456	35.04319
103.055847	26.110296
105.070328	77.871986
106.051491	23.337534
106.066002	107.787605
107.049026	21.030741
107.059875	34.859402
108.044052	54.767147
110.059418	23.609259
115.054207	645.126587
116.048912	267.276367
117.069183	440.123535
119.047981	64.250854
122.058998	47.138687
127.055183	102.33149
131.060318	174.37912
133.076706	1413.696899
134.072784	16.929787
142.050858	24.347939
143.06073	62.537697
145.064911	7514.508301
145.075516	404.947083
145.085693	52.794533
145.125259	43.905952
147.091919	51.60643
148.063232	720.228455
148.076599	59.391308
157.073212	35.890976
158.057434	54.322411
158.084198	50.766876
159.055954	184.898941
159.093521	52.425411
160.084763	38.052879
161.070557	927.63916
162.080536	107.27475
162.331192	10.475652
171.056168	62.746014
172.076141	33.21204
173.070633	795.737244
173.083191	44.830601
174.091415	228.523438
174.101196	22.807444
175.086212	1352.500488
175.100555	54.981491
185.063507	38.798275
185.071533	37.301483
186.079529	33.11974
187.08696	271.730713
188.081924	41.360115
190.098648	73.353218
199.086945	54.500687
200.074936	31.959015
201.066391	2369.69873
201.080414	24.091251
201.089142	25.800491
202.062454	27.740925
202.098083	631.174622
203.082413	526.578308
215.094162	57.148293
216.114868	36.78952
230.086441	35.163498
230.092712	283.619446
232.107559	194.661606
244.109406	107.412758
246.091415	19.845991
251.117905	19.886662
261.104065	19.273434
263.115845	39.663116
264.097137	17.024778
277.131378	54.607315
290.106934	45.618656
303.116425	21.283922
305.116577	56.135365
305.128571	676.00531
305.135864	38.865681
317.126129	15.268011
319.143097	54.073643
332.145111	45.50766
333.115784	38.482529
333.12442	55.174248
334.15506	174.427322
361.139618	80.190254
376.165985	2685.568848
376.191681	18.605667
378.167267	26.232059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220400
PEPMASS=435.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-2300559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2ccc(C(O)c3cc(C(=O)O)ccc3)cc2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C26H26O6/c1-3-5-22-23(13-12-21(16(2)27)25(22)29)32-15-17-8-10-18(11-9-17)24(28)19-6-4-7-20(14-19)26(30)31/h4,6-14,24,28-29H,3,5,15H2,1-2H3,(H,30,31)
INCHIAUX=DWQVYDLTPMGYNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220400
SCANS=8917
65.0392	478.842224
91.053757	372.915222
105.033165	593.23645
121.028633	1095.111816
133.028702	123.944756
139.038055	132.257385
149.023193	7265.25
149.03273	234.581741
152.059647	60.242313
165.069809	310.239563
167.087509	112.808662
177.056107	110.829262
178.071442	33.922413
178.078369	616.223267
193.082977	86.482323
206.071442	126.551285
223.07518	482.041138
223.110352	110.106087
224.083008	4203.378418
225.080704	45.349232
241.084213	264.780792
329.153259	36.565472
357.147034	293.297394
374.110077	153.325882
375.159912	372.376587
399.152557	82.16011
435.271515	26.848181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220401
PEPMASS=286.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butinazocine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C
INCHI=InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3
INCHIAUX=YEFFVIUQXXNVGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220401
SCANS=8918
22.006439	33.679794
39.010536	298.241791
41.01445	153.810074
41.027557	127.156395
42.023239	340.558777
43.007286	306.227081
53.030823	4239.682617
53.038231	173.259384
54.026127	139.619049
55.046982	2688.886963
56.048523	126.845253
65.033028	2020.847656
67.030411	18.785912
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67.046761	310.330872
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68.033371	35.00201
68.055305	28.452187
70.068306	43.15258
80.045959	2382.934814
81.032623	57.215443
81.053986	556.685547
81.925537	27.795078
82.061729	11484.035156
82.070259	127.28508
82.329872	10.057425
83.072258	82.924034
83.082306	30.751589
91.05143	262.532928
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103.051025	104.010559
105.068802	531.732422
107.047943	843.670288
108.079117	269.243042
115.051994	109.648064
117.069405	56.005531
119.050049	84.120651
119.085777	136.413589
121.064209	124.403282
129.069183	263.695068
131.048676	114.254662
131.086899	21.549534
133.064041	370.119812
133.100464	50.790077
141.067673	154.628021
143.050156	47.924381
144.05896	94.849579
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145.102554	101.05191
147.080795	914.163635
149.061264	35.706917
153.064896	65.469292
153.071701	30.54571
155.084991	80.203957
156.095596	36.941647
157.063522	154.923508
158.071777	316.742554
158.078018	47.523315
159.117584	42.976093
161.060196	161.529999
161.095901	589.751343
165.068756	56.249706
169.064682	156.107559
171.07962	306.267761
173.096085	793.654846
173.105789	62.681591
174.066879	34.748653
175.071426	80.672874
183.078949	112.289795
185.093842	116.057091
187.076675	40.141384
187.111633	609.165771
189.08902	88.297966
189.094376	84.543427
191.105865	58.453541
192.10997	49.899712
193.100906	47.405926
197.095245	36.151466
198.092316	47.830444
199.111603	201.17572
202.096161	34.272949
210.105743	73.335564
211.09935	88.637695
211.113098	83.438026
214.122375	1651.078125
214.139404	46.21307
217.123398	1033.011963
224.12117	50.909897
226.122086	92.090851
228.134567	65.530815
229.146118	63.592987
246.149277	930.583374
252.138199	109.657059
253.145721	672.628601
268.169983	6332.205566
286.180054	12767.657227
286.202637	60.413727
287.402069	10.818989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220402
PEPMASS=411.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapinastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
INCHI=InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3
INCHIAUX=CXFNDBLYDZRFQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220402
SCANS=8919
24.066179	42.340973
27.381321	84.96167
34.501282	94.25444
39.011063	200.523102
41.027653	246.199524
42.022842	1344.212891
43.043976	207.062424
44.039215	293.902405
45.023659	578.072327
55.046871	4932.268066
56.042244	3115.455566
58.058403	2388.485596
67.036057	187.1371
67.049164	382.674438
68.044304	599.07312
69.039223	860.907104
69.065315	232.972672
70.049538	52.731335
70.060188	24728.826172
70.066063	332.481903
70.072952	121.4664
70.911827	29.239037
71.044357	112.453972
71.056404	141.8629
72.076378	150.23468
77.0336	105.258789
79.049683	246.907944
81.041298	3679.255615
81.05407	196.220459
81.06649	1063.43457
82.062218	2416.533203
83.056641	870.486267
84.077507	1266.143799
85.07341	2018.927246
86.093704	461.143799
91.05146	4753.427246
91.060928	162.985779
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96.066124	194.239029
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98.081802	15895.862305
98.093872	3063.426758
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99.065193	42.141445
99.082008	229.271835
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100.085899	110.507706
104.047363	169.746735
106.063049	68.575661
108.078888	1118.393921
108.095695	84.390358
109.074326	471.510864
110.066467	51.853024
110.094925	19010.386719
110.165993	97.278542
111.09066	3248.732178
112.111824	210.839981
116.052551	26.741209
117.056	608.25116
118.052391	442.355591
118.063904	21703.330078
118.07711	125.926514
118.165184	31.282892
119.05864	1561.594482
119.075607	129.258789
122.094261	486.128998
123.090836	35761.757812
123.10379	257.695984
124.110916	499.055145
124.79995	28.121693
131.059784	2182.916748
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132.077362	124.108078
133.062363	167.194382
135.092392	152.244568
137.106018	282.030823
138.114471	1830.130859
141.13855	1802.490479
144.067017	198.156845
145.074631	365.137085
146.082626	637.661926
149.107285	76.966019
151.12323	177.014221
152.130859	165.452789
153.102951	55.15567
153.124603	113.824577
153.138626	94886.5625
153.153625	893.753174
153.290771	35.731335
153.309021	45.922165
153.32338	41.595417
153.43692	40.22916
153.498199	71.12178
154.280396	32.546032
154.451782	42.214935
159.091721	23959.191406
159.104095	397.96402
160.085648	26.478071
166.134201	182.62822
174.113556	180.847504
175.086807	1041.506958
175.122131	260.483612
188.941559	37.775188
191.118393	1526.12207
191.129959	125.322403
203.093201	76.400238
203.106628	73.077835
203.117905	26737.583984
203.133087	184.429871
204.427673	32.478073
205.143875	248.738037
206.152267	630.122192
221.1763	46588.648438
221.193207	222.579437
221.618317	37.019753
222.114838	56.340973
246.160141	1179.736816
272.176147	208.601791
274.189453	667.545227
286.192505	83.906761
343.250397	2246.62915
344.246368	168.253265
409.27356	120.453972
411.287201	11010.006836
411.308838	121.357445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220403
PEPMASS=328.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azaperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220403
SCANS=8920
50.006611	79.480095
51.014458	273.896851
68.044304	172.788544
69.028503	150.389236
70.060043	244.317383
75.019188	1117.88269
78.030067	12796.199219
80.046234	342.365631
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92.047493	124.948807
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103.052124	78.073845
104.04715	894.825562
107.057343	463.019836
109.043404	1486.213013
113.038742	2204.338135
118.065659	236.301498
119.059608	1794.628418
119.067345	90.60186
120.92688	46.138206
120.943298	47.819534
121.043205	76.568947
121.075348	68039.539062
121.088844	555.465637
121.238846	41.64336
122.266121	25.428774
122.717651	23.056713
122.996201	79.423454
123.023376	176361.65625
123.035973	11742.003906
123.345123	442.751953
123.352104	414.613586
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123.702927	13.440534
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123.889671	21.110922
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124.166481	23.25038
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127.055115	100.090408
130.063049	295.550842
131.059738	384.869629
132.068741	1455.153442
145.076202	112.427567
147.061752	218.397827
147.091766	11488.354492
147.112228	155.977783
149.107086	1464.298462
161.095505	104.475517
164.120285	395.021332
165.071213	64451.179688
165.086075	955.254639
165.910294	27.850393
166.096283	97.090302
166.151611	37.787174
166.368301	39.479122
208.113068	459.057953
328.18219	1508.840576
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220404
PEPMASS=462.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-548 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O
INCHI=InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)
INCHIAUX=RQVKVJIRFKVPBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220404
SCANS=8921
42.022633	80.967537
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255.089539	67.662987
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273.102051	1419.217041
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328.130432	209.789139
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339.121582	290.221252
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353.138794	839.578674
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414.162445	78.402786
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445.277283	41.771397
446.247009	19.168377
446.882812	32.288349
447.149567	23.486906
448.76825	12.519833
462.22876	6340.027832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220405
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153436-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1
INCHI=InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
INCHIAUX=LSPANGZZENHZNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220405
SCANS=8922
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135.055511	73.519691
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162.043198	82.753601
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219.079239	120.040443
222.101318	34.539764
235.10878	205.707275
236.08522	48.065155
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248.078735	47.88855
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264.076569	18.385689
265.085419	153.955505
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280.107819	700.691101
281.125031	46.556652
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287.99411	45.349228
299.007446	345.26593
301.984375	68.077461
315.000916	752.503845
316.006958	1211.412476
316.994202	73.278419
327.993073	58.904026
344.001984	4996.234863
344.034241	31.872662
344.996704	80.35363
346.00119	1936.948486
346.545715	27.450911
359.996033	17.705389
360.033875	16681.798828
360.062286	123.430336
362.032166	6702.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220406
PEPMASS=427.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103417-69-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3
INCHIAUX=BFLKGKGRZKABHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220406
SCANS=8923
58.013367	33.561752
65.033234	26.817093
67.012291	58.333763
69.018021	23.530804
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118.028725	49.245224
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255.075653	672.913574
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300.04776	16.310749
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300.353607	27.091757
300.583954	36.135418
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313.081299	6144.21875
313.092407	89.043419
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315.133545	20.843052
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327.097992	1207.754395
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331.081238	74.00985
331.092407	4741.552734
359.123627	1480.629517
360.119598	38.481934
381.12085	81.462845
427.158722	201.860718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220407
PEPMASS=597.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-H9W4YH429K [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)O
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INCHIAUX=RZMCXMNNXGCFQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220407
SCANS=8924
39.010323	41.853455
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128.069763	87.574417
128.083878	177.979828
129.10257	101.730026
133.066025	142.539413
136.075226	4628.057129
136.088928	107.265022
138.053818	463.071045
149.06041	379.357513
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155.081375	5335.041992
155.099411	54.433586
156.066788	156.646133
156.077988	27.320612
166.086014	240.217102
173.093155	178.423599
178.080185	109.287064
178.08728	427.901428
206.153488	800.17334
234.149231	4336.622559
234.162476	38.284054
245.129089	126.24691
246.12532	57.6059
247.14624	72.045265
248.144836	40.037006
263.146301	50.888977
273.11618	19.631706
273.12561	55.388859
275.129059	38.070339
290.149994	1271.355347
291.133667	187.19841
291.145538	65.417656
318.145386	48.913338
319.130005	93.054955
319.138733	23.825127
336.152466	741.402039
336.15799	145.767319
336.166992	13.25336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220408
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1
INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220408
SCANS=8925
39.010918	210.269684
39.013565	98.986984
41.027378	287.946167
43.007431	131.412338
48.069756	30.822165
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131.050537	88.876808
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157.076157	36.606998
161.032242	311.40564
165.054688	36553.75
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166.073761	46.243553
166.102158	15.789695
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175.015945	112.182579
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193.041595	66.299309
193.064438	59.052914
193.086472	77807.585938
193.102768	1231.323486
193.490875	56.32222
193.498734	69.198723
193.882202	21.126295
193.896912	27.338318
194.120651	33.694546
194.195053	14.070833
194.310104	23.405035
194.421509	25.920607
194.596771	28.306133
194.638657	36.746147
195.019806	2654.980225
195.580765	16.764692
196.003952	89.912216
197.016342	94.572174
213.032379	187.357483
213.037979	54.823971
359.682037	19.271523
387.098236	652.63385
405.109558	3183.296387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220409
PEPMASS=262.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setiptiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC2=C(C1)c1ccccc1Cc1ccccc21
INCHI=InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
INCHIAUX=GVPIXRLYKVFFMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220409
SCANS=8926
26.969501	25.139917
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70.060051	13.644578
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178.077591	85.430557
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203.087296	34.07428
204.092453	152.29364
205.102524	39.87048
215.095276	37.960445
218.107132	23.299353
219.116013	303.478394
262.157898	144.584396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220410
PEPMASS=358.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=90450-01-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1CC1)c1c2C3CCN3C(=O)c3c(cccc3Cl)-n2cn1
INCHI=InChI=1S/C18H16ClN3O3/c19-11-2-1-3-12-14(11)17(23)21-7-6-13(21)16-15(20-9-22(12)16)18(24)25-8-10-4-5-10/h1-3,9-10,13H,4-8H2
INCHIAUX=HFTSPQUXYIMHAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220410
SCANS=8927
39.012093	52.626415
53.030388	284.128876
54.026405	251.531631
55.046913	4916.130859
55.055828	156.930695
78.027596	49.818581
80.045349	55.437778
105.0448	111.169182
106.037415	42.146313
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181.016785	328.945862
188.030197	72.794563
195.056152	67.385765
203.000671	143.095901
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221.015488	65.529686
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288.048431	81.700798
304.047974	1628.105469
358.096649	187.888611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220411
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220411
SCANS=8928
153.070312	206.981964
181.064728	5340.804688
181.900269	11.929538
334.063538	1000.66748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220412
PEPMASS=575.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220412
SCANS=8929
43.006893	93.245872
57.026592	322.49939
97.062065	71.175896
121.062897	238.301361
123.079193	165.223007
140.996704	669.972351
147.078018	64.898163
159.081299	139.782715
197.023315	226.259094
253.122086	127.347549
265.159058	55.322346
313.158905	172.183624
333.165344	248.875122
457.181213	671.755554
461.140411	180.394119
476.194946	33.294838
481.144775	335.842529
501.151062	203.443466
555.188232	63.824776
575.190063	5654.886719
575.219666	34.469692
575.383911	17.493174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220413
PEPMASS=553.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220413
SCANS=8930
41.027885	97.503677
43.007618	202.709885
55.047672	286.993408
57.026798	1648.961548
67.0495	201.245224
69.028519	366.111816
69.065231	348.313354
73.006355	422.879181
77.035049	458.082458
79.051018	1037.142944
79.059998	101.008804
81.066971	649.35144
85.025177	508.704346
91.05146	1360.855957
93.068268	901.890381
95.046867	101.704124
95.083359	632.763062
95.089783	95.884346
105.068047	1418.35437
105.079941	118.870308
107.047752	201.990204
107.084007	5154.342285
109.043144	333.503174
109.063751	373.280945
109.099747	994.575684
113.07399	146.03598
115.052727	112.457611
116.063843	132.727524
116.998459	169.43187
117.069168	662.880493
119.015823	221.698441
119.084724	1481.386597
121.063828	11508.575195
121.09938	123.114616
123.060059	144.83049
123.079796	116.666008
125.038597	260.469849
125.05777	223.355484
128.0634	261.43988
129.06868	553.615173
131.04718	157.49556
131.084381	1123.974609
133.064346	1402.354736
133.103683	288.15448
135.046097	159.495087
135.079941	3678.145264
137.074036	114.64257
137.094894	104.88813
139.055084	1299.870972
141.069183	292.586914
142.078613	309.078857
144.056641	212.231918
144.995758	402.167084
145.064224	1586.277832
145.100677	282.797577
147.080215	904.766663
149.0746	149.521515
151.056534	335.295776
151.090973	1893.087646
155.064682	95.975456
155.086868	352.097931
157.06398	596.206177
157.101257	342.364319
159.080383	2153.091797
161.059204	273.217346
161.075241	215.217239
163.055573	222.058273
163.075943	211.036407
163.091812	117.007736
165.071365	277.537628
167.089066	118.004181
169.066086	526.929321
171.080048	2454.978516
171.09404	130.540771
172.06749	94.588257
173.060684	345.890503
173.096527	874.686951
175.091721	164.925964
176.063217	106.378876
177.070801	583.558716
177.091156	100.774429
179.051575	147.459244
179.086395	4053.81958
181.101044	136.883011
185.059845	1756.826904
185.095612	549.144287
187.075073	582.766907
187.093277	163.369659
187.112793	144.833847
189.071396	371.160339
191.087677	134.077713
195.083405	124.185738
195.112244	98.282791
197.09697	218.190491
199.075287	207.05365
203.0867	164.392685
205.06546	2452.939941
205.10321	879.160828
208.086639	195.093063
209.096237	636.413208
213.109619	97.025299
217.098694	111.770172
219.082687	297.041901
221.096588	427.485168
223.076965	117.075325
223.111069	577.343567
232.122345	139.986893
233.096298	227.860733
235.112625	295.42572
237.091064	209.069672
237.124649	257.304688
239.088257	93.696136
239.10524	185.519913
239.144608	125.725342
242.109497	79.313484
245.096878	404.182556
247.14798	679.074097
249.127563	902.091064
251.109238	273.308472
251.143997	1318.774658
257.132935	460.288788
258.132111	94.608521
260.119141	1271.497803
263.140869	167.543045
264.115479	98.540909
265.159027	4291.536133
266.171844	107.878075
273.127228	202.210388
275.14328	9284.129883
275.161804	126.307137
278.124146	102.095825
278.131134	186.318771
285.162903	129.349915
288.111969	125.938812
293.153107	7843.945312
295.149078	2639.506348
303.137238	792.27533
307.114044	225.248291
311.16272	746.60675
313.158997	2440.416748
321.147797	493.171051
323.143402	557.28717
325.12558	132.625092
331.171417	127.650185
333.166351	364.34436
341.155579	214.867905
343.149567	138.767975
361.161316	367.343567
379.173248	163.884949
413.159943	152.280457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220414
PEPMASS=286.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butinazocine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C
INCHI=InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3
INCHIAUX=YEFFVIUQXXNVGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220414
SCANS=8931
39.023266	175.237091
41.025658	208.9897
41.039124	209.814865
42.033627	560.49353
43.017891	958.14502
43.054253	78.499329
43.060726	82.043571
44.049068	216.070206
53.03857	6556.169434
53.050102	46.322155
53.52454	10.338913
54.033691	628.390686
55.054405	4321.707031
56.049114	533.464661
56.05479	55.947311
57.070992	82.609718
59.049381	116.42408
65.038452	2310.177246
65.044685	108.654282
67.041534	21630.759766
67.051559	494.942291
67.505806	25.713562
71.049278	150.2901
79.054039	230.969635
79.057045	146.092209
80.049301	4575.63916
82.06485	18443.429688
82.075203	95.520599
82.595734	16.598137
83.079506	66.410301
83.08519	140.840897
84.081123	147.553467
91.054832	290.317047
94.064842	55.063156
96.08036	485.814941
103.053658	171.198959
105.069489	568.901306
107.048759	1862.367554
107.073143	84.366989
108.079781	248.81871
115.05378	167.337677
117.067474	285.693329
119.048882	200.382431
119.083847	407.412262
121.06424	215.011246
127.054199	154.452011
129.069748	297.353912
131.05014	270.013275
133.06337	1026.898071
133.073242	76.09903
133.101257	55.319004
141.069443	210.572784
143.083832	110.590378
144.057159	169.651703
145.064941	838.308044
145.101913	304.703491
147.044083	186.605103
147.080521	1068.223145
149.060913	164.533417
153.068207	57.439362
155.059494	75.684189
155.078003	60.787003
155.086411	224.677719
157.064621	441.09967
158.072632	1325.906494
159.115692	76.470863
160.05159	114.617798
161.061172	279.974609
161.096756	1122.739136
169.064697	138.202606
171.078125	280.058624
173.079132	57.369884
173.095795	1386.008789
174.068054	73.113037
175.075409	305.584106
175.110626	130.885483
179.087234	68.237564
181.065445	55.976212
182.073975	102.673851
183.083115	131.371857
184.082123	64.170586
184.088165	284.786194
187.075562	94.457901
187.111481	712.060425
189.090515	285.67218
191.111145	136.146362
195.081543	56.654163
196.087692	177.27063
197.096451	84.645927
199.110947	299.144897
202.096039	51.387962
210.103088	124.338226
213.127579	60.227375
214.122543	2100.436768
217.122559	1859.74292
228.139359	122.702454
238.118805	31.729937
238.126083	50.551838
246.147888	1059.8927
252.136887	121.220306
253.146927	929.279297
268.169617	7994.956055
269.044708	11.293525
269.190826	93.481804
286.0979	30.76001
286.127319	65.60511
286.179779	17241.675781
286.202393	78.283447
286.225616	16.468534
287.198761	41.886097
287.358673	17.103874
287.651642	19.460535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220415
PEPMASS=411.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapinastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
INCHI=InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3
INCHIAUX=CXFNDBLYDZRFQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220415
SCANS=8932
42.03413	237.237457
55.054501	804.819702
56.049854	148.883286
58.065247	485.781555
69.04451	243.578934
70.065117	3479.776367
81.044075	203.580994
81.069359	186.850113
82.065582	314.966888
84.080025	146.553192
91.053619	477.903046
92.049301	340.277954
96.080521	485.732483
97.075462	812.954285
98.08371	2606.984375
98.096367	594.214172
108.081192	210.137787
110.096039	2530.277588
110.109314	50.877277
111.090958	415.242157
118.064827	2532.588867
119.05983	205.769531
122.09539	92.848434
123.091736	4787.191895
124.109818	148.946335
131.06012	129.743408
132.068878	1611.417725
138.114731	166.470734
141.139145	246.412918
146.08078	58.056343
147.090195	94.832787
153.138687	11384.417969
153.154068	92.682091
153.672073	31.110603
154.134293	115.684517
159.091965	3403.370117
159.106644	43.769714
174.113556	57.673061
191.117432	108.393364
203.117767	3959.774658
204.115479	87.642006
205.134033	78.917908
206.153534	79.099152
208.163437	73.904167
221.176163	6444.709961
221.189484	121.988869
222.545135	20.736898
246.160217	142.857162
274.192139	159.059937
325.203247	52.719643
343.24765	127.86602
411.286774	1735.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220416
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1
INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220416
SCANS=8933
55.018829	94.825874
59.011749	118.427719
65.038818	130.267563
67.041489	486.638062
67.791908	12.2995
77.038803	238.191437
79.054237	493.809357
91.053993	14820.74707
91.066071	124.518738
92.068581	71.380211
93.070457	148.974686
95.049095	102.082184
100.021683	484.460754
103.054153	223.214142
105.033615	379.527924
105.069389	1014.22113
107.049026	15020.632812
107.05925	99.726944
108.059883	161.031784
115.053917	7451.54248
115.065819	205.468826
116.046982	51.864845
117.069656	8691.300781
117.081291	72.094444
118.593018	26.934868
119.050125	372.778107
119.085342	9991.959961
119.098373	78.62075
120.099472	191.08168
128.062622	167.122803
129.070007	525.041443
132.056107	477.121857
133.063629	822.14801
135.080276	3229.993408
136.037003	230.609543
145.063187	196.818695
145.075912	3854.392334
145.088257	114.359787
146.088181	115.972893
147.042709	94.282349
147.08017	20310.146484
147.092316	110.340912
148.055801	22.99577
148.205887	17.371035
148.443008	26.165373
165.054718	15763.772461
165.064789	198.135742
166.170578	52.361748
180.009048	91.702972
192.934326	16.449837
193.08606	32879.980469
193.102005	121.410912
195.020233	1287.216187
213.030121	180.48288
221.098343	73.399673
239.04538	93.381088
405.107574	1606.436035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220417
PEPMASS=462.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-548 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O
INCHI=InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)
INCHIAUX=RQVKVJIRFKVPBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220417
SCANS=8934
57.044525	131.443451
65.039429	30.423391
69.044678	240.716415
79.041862	28.099358
83.023727	65.368179
91.054054	3449.38208
105.070007	20.914818
115.053589	574.37854
117.069862	2004.103882
130.065598	31.819944
132.080139	32.179829
134.09549	79.0364
153.068359	25.988548
162.090149	22.335787
173.081711	35.37133
173.106583	75.704796
190.131546	24.467482
206.059616	19.132805
216.080521	43.771591
218.090225	17.24707
218.098236	33.800827
230.097824	32.822075
243.083008	12.993379
243.092957	145.331253
245.108078	263.859619
257.108978	24.148279
273.101349	201.185593
298.100067	46.103394
300.140045	31.716536
312.106781	39.610813
312.113312	149.289108
327.123474	21.179382
328.132996	30.172192
329.139771	2019.56665
329.16275	15.051036
330.135529	35.657185
341.140228	411.207031
342.149292	47.935276
353.141052	80.857727
367.155029	39.714375
403.193085	25.17363
445.202606	2570.227539
445.222107	25.870695
446.233673	34.84647
462.210754	43.706459
462.23053	1121.619873
463.224945	17.583038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220418
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153436-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1
INCHI=InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
INCHIAUX=LSPANGZZENHZNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220418
SCANS=8935
93.056816	125.0
104.047844	114.0
133.052338	11.0
171.542099	79.0
174.033936	94.0
237.088593	67.0
252.114777	72.0
265.077881	77.0
280.105988	89.0
281.124176	52.0
298.999451	189.0
300.014893	76.0
314.999115	196.0
316.2771	84.0
317.353363	65.0
318.296967	57.0
318.574432	11.0
328.014709	105.0
330.739685	54.0
344.003387	1000.0
344.014984	108.0
344.816559	29.0
345.016418	358.0
345.026581	57.0
345.998413	390.0
346.003387	272.0
352.56781	72.0
354.209412	11.0
360.035034	2538.013428
360.050507	93.0
360.101166	100.0
362.033142	1325.620605
363.375092	44.0
369.263824	22.0
513.859497	122.0
545.260376	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220419
PEPMASS=427.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103417-69-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3
INCHIAUX=BFLKGKGRZKABHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220419
SCANS=8936
42.036198	57.790005
69.044594	8447.374023
69.052025	132.616562
69.058411	35.953018
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120.044693	247.964767
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140.060547	193.164856
148.038971	1473.501099
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166.063263	107.109894
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168.054993	71.938217
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176.02243	35.199924
176.034149	3195.224609
177.029327	27.874268
178.051636	123.00502
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180.057632	98.430016
180.065109	193.329071
180.080536	780.950134
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207.067535	485.519501
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209.084534	991.070068
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214.08551	32.13559
222.058838	45.326527
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224.067841	110.51693
224.174942	21.795374
225.067078	37.034008
225.07785	429.826233
235.062012	645.367249
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237.08046	121.030724
238.072098	214.026871
238.083755	45.600742
239.09491	361.986115
240.066895	50.334312
240.100815	364.734985
251.057663	539.098145
253.060135	101.430237
253.073486	837.808838
253.096329	207.111221
254.068344	185.561172
255.07785	486.801971
257.057281	40.639004
267.090729	119.783035
268.085052	32.402935
269.070038	42.174278
269.092224	356.104889
270.092072	85.124649
271.071075	200.579254
281.055267	724.965271
281.070038	38.399803
282.10199	39.695461
283.105988	40.418655
285.0867	1125.781494
286.098022	213.541611
287.104248	334.794617
298.895111	27.447641
299.009888	53.385197
299.066437	25117.435547
299.08609	52.090401
299.62326	13.79138
301.078186	130.351929
302.249756	21.907984
313.082123	4616.851074
313.098114	44.591167
315.136963	68.97509
327.096802	1112.512573
331.09256	3319.772217
331.132507	37.921207
359.124817	1407.81665
381.119873	149.923813
427.161499	238.333466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220420
PEPMASS=597.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-H9W4YH429K [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1OCC(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(C(N)=O)CC2)cc1)C(=O)O
INCHI=InChI=1S/C31H40N4O8/c1-19(2)16-24(33-27(36)18-42-26-7-5-4-6-20(26)3)29(38)34-25(30(39)40)17-21-8-10-23(11-9-21)43-31(41)35-14-12-22(13-15-35)28(32)37/h4-11,19,22,24-25H,12-18H2,1-3H3,(H2,32,37)(H,33,36)(H,34,38)(H,39,40)
INCHIAUX=RZMCXMNNXGCFQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220420
SCANS=8937
42.034225	1608.271606
44.049492	157.179382
67.05452	457.544922
73.039711	323.414673
84.045265	61.99971
84.080643	1981.915405
86.096588	2955.868896
91.054016	1758.813599
91.058212	214.833923
93.070084	373.482025
98.096245	4237.854004
98.10849	21.186354
109.065285	84.641777
110.060516	2110.856689
112.057671	33.442055
112.075584	12571.711914
112.086975	57.428802
119.050552	176.838562
121.064369	9198.3125
121.077805	99.636406
127.086143	3232.317139
127.0989	50.161964
129.10199	228.256668
133.065033	63.661022
136.07547	4299.589844
136.084305	27.938608
138.056046	638.012939
149.057892	101.282913
155.08136	5001.400391
156.065384	188.473022
166.086334	215.8741
173.093323	30.228075
178.086807	303.043915
206.154388	961.022888
206.180756	79.298882
234.148926	3364.867676
234.16156	33.952877
245.130737	67.527756
273.123962	42.201004
290.149109	1215.203735
290.161957	106.058327
291.132904	281.34906
318.143494	45.031395
319.12738	56.771584
319.134674	132.143433
336.157928	689.505249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220421
PEPMASS=328.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azaperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220421
SCANS=8938
51.022686	149.991394
65.037979	33.968193
74.014999	125.53521
75.022148	440.743561
77.042862	25.25568
78.033615	6168.068848
78.04454	63.978016
80.049065	247.234085
81.056572	114.567696
92.049767	131.791962
93.032646	102.505112
93.056953	61.560116
94.065178	1285.059326
95.029068	7078.476074
95.041481	141.324356
95.060219	478.910553
96.043785	592.943237
104.049973	314.423218
105.044327	408.714783
105.055405	21.908913
106.063774	30.549517
107.059235	110.820015
108.064163	68.790665
109.044563	698.837036
113.039528	1372.573364
113.048645	79.504128
119.059998	1259.539185
120.079224	39.445347
120.877708	36.027699
120.99131	15.529421
121.012955	23.226692
121.021011	44.413395
121.04718	26.620167
121.05394	18.717968
121.064537	16.613417
121.075706	32231.90625
121.087402	176.600876
121.095985	59.248245
121.730522	11.277575
121.896317	12.435505
122.09095	62.100105
122.125435	16.883728
122.824326	51.542015
122.95433	51.229012
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122.978844	73.307846
122.999138	124.395622
123.007225	25.368002
123.023933	77195.351562
123.036201	3662.363525
123.04258	22.045851
123.111763	23.321369
123.15979	31.360672
123.189949	11.832008
123.345886	65.937805
123.351982	83.650055
123.521378	11.214744
123.54335	17.940199
123.582497	13.611892
123.663788	39.546165
123.68573	16.130804
123.699997	11.029041
123.715637	36.083004
123.728447	14.044301
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123.859589	41.75985
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123.971954	17.605331
124.011139	13.216222
124.044853	54.386971
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124.108658	10.911034
124.130287	12.216553
124.138412	19.423445
124.203529	25.871548
124.266434	11.862657
124.299889	22.450235
124.616959	14.986591
125.052216	17.54303
130.065094	115.335304
131.060486	198.300003
132.067184	632.965454
133.061401	32.428612
134.083878	66.012566
135.092773	63.611397
145.074142	93.847878
146.053101	10.64801
147.058807	67.295357
147.091553	5929.390625
147.112	46.538628
147.119675	23.000799
148.062836	26.02379
148.087555	70.728195
148.103363	81.92421
149.107254	1284.997559
161.095261	67.598656
164.120438	136.508698
164.956726	11.999705
165.070908	30760.318359
165.088776	107.062508
165.137192	14.116289
165.17807	22.513876
165.339264	22.389315
165.834442	12.618447
166.054672	21.365326
166.207581	13.589654
166.254272	12.581091
166.915497	16.23176
208.108688	72.370705
234.125031	39.189995
310.169861	62.021965
311.17395	52.281212
328.18161	1037.746094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220422
PEPMASS=538.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220422
SCANS=8939
24.251987	87.0
77.876877	11.0
85.435135	89.0
98.059959	63.0
100.073387	90.0
111.04409	83.0
129.992157	96.0
152.060349	53.0
153.069519	290.0
154.989929	273.0
155.000824	41.0
181.052597	124.0
181.064636	7513.125
181.07338	189.987289
181.081238	49.74762
181.145599	38.0
184.321716	25.0
195.12204	13.0
195.135208	32.0
195.785156	26.0
204.39798	33.0
206.135132	77.0
333.481689	74.0
334.062653	1914.183105
334.647156	23.0
335.043762	51.0
335.667908	32.0
336.05954	359.808197
336.502899	44.0
337.116852	113.0
341.926605	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220423
PEPMASS=553.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220423
SCANS=8940
43.018108	92.941696
55.054726	104.366547
57.033588	1161.299438
67.054901	203.443893
69.033813	124.995369
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73.010155	168.186905
73.044998	67.695694
77.038872	406.90863
79.054497	375.704987
81.069832	211.506866
83.048019	68.087975
85.028427	388.522339
91.053795	711.232056
93.070007	659.174255
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97.064903	112.410057
103.054024	169.299759
105.070023	742.798279
105.080536	62.837322
107.049194	242.023529
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109.0644	207.619125
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113.07695	103.550957
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117.000458	82.679955
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119.085266	578.880554
121.064713	7391.262695
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122.074295	76.759674
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131.085632	527.363403
133.06456	960.100037
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237.127121	238.344238
242.111389	85.277214
245.093063	84.268074
245.098282	314.668365
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249.127274	745.416809
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257.131866	312.153107
260.119934	930.343872
261.119476	97.69735
264.112183	38.378323
265.158386	3331.280273
266.155365	155.156342
275.142853	7031.893555
275.161896	81.974022
277.160767	77.290024
278.13031	187.523132
280.12442	130.046753
284.178375	64.012627
285.127869	44.864124
285.165741	155.665176
293.153931	6014.765137
293.176056	38.839096
295.149078	2594.485107
295.169189	73.828941
303.137756	598.077332
307.113739	151.116241
311.164032	175.440567
311.174774	88.662437
313.159424	2220.021729
313.172882	103.654915
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321.143677	100.437592
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323.142517	519.680176
333.168121	180.954254
341.154358	223.155258
343.149078	73.406021
346.141205	65.069481
361.160522	293.868896
411.162781	73.02272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220424
PEPMASS=575.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220424
SCANS=8941
43.017159	71.081551
109.100418	45.566559
121.06459	109.495255
140.999039	404.776825
169.064133	49.472591
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275.142853	78.339424
293.155609	53.117157
457.181305	378.933472
481.144531	338.388245
501.151794	164.630203
555.18396	101.754189
575.188171	2326.424805
577.38623	86.499458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220425
PEPMASS=476.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=192703-06-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=SUGVYNSRNKFXQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220425
SCANS=8942
51.022938	98.546471
55.05479	71.992386
57.069683	242.13002
67.053383	345.351166
69.069962	79.138
77.038399	2857.90918
79.054092	6827.369629
81.053612	79.895744
81.069633	3577.621338
81.075516	114.388062
95.049492	131.381851
95.085258	1836.051025
103.05407	4550.415039
105.004532	51.527786
105.013573	208.8591
105.030029	180.860336
105.040367	26.810051
105.05954	116.82531
105.070183	195444.6875
105.082108	6148.867676
105.367203	611.635071
105.37365	529.846863
105.578308	25.229004
105.591331	35.805111
105.599953	33.413761
105.688072	32.424866
105.749725	43.837479
105.800179	19.774611
105.8395	31.209373
105.851196	40.98513
105.902046	39.536797
105.908188	46.05159
105.969208	21.435194
106.000008	39.160507
106.205956	27.408886
106.265953	41.116493
106.415245	30.291637
106.586098	31.858912
106.653336	20.336172
107.096802	15.253078
108.257477	22.50802
109.10041	197.382248
137.131866	994.162659
145.063171	109.135002
219.032837	134.774521
236.058517	182.520691
323.093811	2438.627441
324.108215	109.594452
340.123077	267.251221
341.106903	73.541359
341.12381	114.716934
342.1185	111.778877
372.186798	235.252121
403.209137	55.646431
476.246094	649.210693
477.24939	243.834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220426
PEPMASS=498.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=192703-06-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=SUGVYNSRNKFXQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220426
SCANS=8943
161.095886	60.0
438.379883	69.0
497.2099	56.0
498.229614	903.82666
499.271271	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220427
PEPMASS=286.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butinazocine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCN1CCC2(O)c3c(ccc(O)c3)CC1C2(C)C
INCHI=InChI=1S/C18H23NO2/c1-4-5-9-19-10-8-18(21)15-12-14(20)7-6-13(15)11-16(19)17(18,2)3/h1,6-7,12,16,20-21H,5,8-11H2,2-3H3
INCHIAUX=YEFFVIUQXXNVGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220427
SCANS=8944
37.000431	53.442558
41.020321	415.74826
43.01255	242.138107
51.019035	155.933655
53.034554	5152.827148
53.042107	146.357742
54.029224	532.432922
55.050316	3071.747559
65.035835	2032.789917
67.03891	16370.413086
67.050056	301.274414
67.43737	11.76012
67.859116	13.964067
68.084625	20.896767
77.036194	66.532944
78.030251	122.27874
80.047569	3360.793213
82.063446	14606.578125
82.069725	374.493469
82.075089	131.8685
84.079796	87.673599
91.051483	183.038681
93.067841	103.242462
105.068527	417.961761
107.047966	1722.397461
108.079857	254.468491
115.052422	368.203491
117.069244	289.759277
121.063583	150.748322
128.06102	81.810104
129.069016	110.995987
132.080734	105.911232
133.064285	611.857178
141.068939	113.878227
144.058533	263.733063
145.064209	753.870728
147.043304	122.690918
147.080322	2003.061768
155.086136	294.610504
158.072037	601.799377
161.06044	422.825165
161.095154	562.870544
166.078217	111.652061
171.078934	117.184769
173.095947	860.466736
175.077057	218.127365
184.085327	228.191299
188.114822	107.478363
189.090698	262.590515
191.108795	228.967712
197.097702	26.693537
199.112961	406.844086
202.098907	76.617287
214.122681	1795.886108
217.122009	1254.4375
226.124451	168.521713
239.130417	88.545731
246.148193	1047.159058
253.146179	979.494995
268.169189	8001.611328
286.179779	14669.819336
287.193604	43.517494
288.022827	25.462437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220428
PEPMASS=411.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mapinastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(CN2CCN(CCCCn3cccn3)CC2)nc2ccccc21
INCHI=InChI=1S/C23H34N6O/c1-2-30-19-18-29-22-9-4-3-8-21(22)25-23(29)20-27-16-14-26(15-17-27)11-5-6-12-28-13-7-10-24-28/h3-4,7-10,13H,2,5-6,11-12,14-20H2,1H3
INCHIAUX=CXFNDBLYDZRFQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220428
SCANS=8945
20.753138	50.0
22.604916	105.0
23.375031	93.0
38.702484	127.0
41.033375	255.0
41.343914	127.0
42.028469	520.0
43.025387	114.0
44.044296	116.0
45.028725	104.0
55.050339	506.0
55.057533	55.0
56.04332	110.0
56.046848	112.0
56.291721	98.0
57.546734	52.0
58.062664	110.0
59.412186	53.0
62.708786	155.0
66.447266	146.0
68.046143	222.0
68.406433	77.0
70.062881	3804.0
70.070229	109.0
70.074173	11.0
71.043938	61.0
72.079025	117.0
79.053024	189.0
80.04908	140.0
81.041695	195.0
81.069756	203.0
82.063614	444.0
83.058449	216.0
84.078598	272.0
86.092194	98.0
86.128632	47.0
91.054054	307.0
91.896812	52.0
92.045937	121.0
94.074738	121.0
96.080002	275.0
97.076157	1601.0
97.088966	161.0
98.082932	2562.0
98.094429	363.0
98.098991	114.0
98.986244	29.0
99.091087	661.0
100.089417	130.0
100.311104	22.0
103.051003	113.0
106.063835	92.0
108.080528	332.0
108.090523	35.0
109.075783	106.0
110.09552	3029.0
110.101768	111.0
111.086678	150.810455
111.091133	605.766296
117.069481	126.0
118.051239	183.0
118.065033	2791.010254
118.073753	236.833328
119.314842	43.0
121.074638	123.0
123.091316	4805.0
123.1138	96.0
123.120773	71.0
123.187004	11.0
123.234077	29.0
124.520676	33.0
130.870529	12.0
131.060364	195.0
132.067841	2190.0
132.082458	132.0
134.004654	12.0
138.114075	345.0
141.13858	315.0
143.059723	136.0
145.073044	38.0
152.131683	95.0
152.851242	93.0
153.13858	12335.202148
153.145615	213.483185
154.234955	15.0
154.406662	12.0
155.282227	12.0
156.172043	40.0
159.09256	2981.629639
159.137985	13.0
159.213272	21.0
174.114517	168.0
175.083694	58.0
190.134567	28.0
191.110367	108.0
191.116882	31.0
203.118637	3497.015381
203.13118	52.0
203.229691	12.0
204.097107	54.0
205.1418	95.0
206.151688	180.0
208.155899	62.0
208.162704	62.0
221.101547	64.0
221.164902	38.0
221.175461	5855.425781
221.197601	29.0
222.17041	98.0
222.196152	31.0
222.261719	13.0
222.317917	62.0
222.868576	11.0
223.372971	53.0
243.148529	89.0
246.162796	79.0
271.038544	163.0
274.191864	138.0
343.246826	428.36322
411.167755	71.0
411.285645	1581.139282
412.280975	96.0
412.337372	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220429
PEPMASS=328.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azaperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
INCHIAUX=XTKDAFGWCDAMPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220429
SCANS=8946
41.033318	118.858795
50.011105	121.54689
51.018791	238.276016
53.034813	146.269943
53.239395	55.501106
54.030045	127.662895
68.047104	145.792984
70.06234	88.14502
74.012466	73.37661
75.021011	629.307373
77.035851	48.70266
78.031883	9066.46582
78.042877	103.264076
79.04071	86.869553
80.048103	622.668396
92.047958	71.576469
92.053986	38.91954
93.033333	54.625164
93.056992	127.238083
94.051048	56.363098
94.064064	2051.722412
95.027939	10327.366211
95.042091	38.803493
95.058563	596.182007
96.042877	660.541443
96.115883	16.156506
104.048531	586.543213
105.044724	250.155212
105.051292	42.62413
106.064651	262.363739
107.055664	69.210876
107.060432	215.629898
109.044739	635.65918
113.038269	1624.216797
118.064217	196.797043
119.059517	1244.9198
119.068413	105.850189
120.06926	293.089447
120.081451	111.436203
121.041031	45.5327
121.075752	42193.554688
121.088928	109.164749
121.579803	35.992203
121.649086	21.08811
121.727493	51.029762
122.071556	137.634262
122.269081	12.701992
122.507126	15.950696
122.863281	47.957306
122.899544	21.368629
122.950935	71.118721
122.981407	118.953697
122.993515	133.788666
123.003822	171.949448
123.012093	125.037277
123.02417	117328.554688
123.036446	7440.049805
123.130051	59.154819
123.167831	23.027267
123.345573	233.089188
123.352448	125.878403
123.546364	24.611229
123.621452	41.644447
123.652702	13.005236
123.664482	26.287493
123.684326	10.628605
123.700829	11.26687
123.711494	20.517485
123.827415	20.099976
123.879066	23.274096
123.890526	11.191465
123.899261	23.053974
123.924812	11.924161
124.006805	38.837749
124.03392	64.736053
124.046646	56.935108
124.20005	24.966127
124.229904	14.605728
124.49321	22.87723
130.063995	111.988564
131.060944	220.29216
131.067703	15.603298
132.067642	890.169006
135.091263	87.589973
136.102692	24.047791
145.078232	58.124592
147.05957	78.226234
147.091461	6650.647461
147.098724	266.323029
148.092468	169.938187
149.107452	893.46228
161.094559	58.749294
164.119095	175.959808
165.018539	23.762547
165.040527	50.194443
165.050613	66.524796
165.070999	32496.714844
165.085419	189.531723
165.147476	49.214005
165.21814	20.207214
165.444321	17.09374
165.679367	13.37818
165.890457	12.159309
166.031601	14.265607
166.059021	15.463117
166.088257	65.825462
166.653473	10.432634
190.100891	75.418419
208.111023	210.037827
208.115692	179.195206
234.128204	48.036335
299.137878	41.82835
326.168854	55.248066
328.182068	977.918213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220430
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1
INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220430
SCANS=8947
39.016785	116.53421
41.03336	163.32196
77.037407	268.361694
79.052467	802.720276
81.03299	94.601059
91.052811	16522.707031
91.061134	97.736084
93.069878	313.422791
100.020393	494.376801
102.046448	198.12326
103.053429	506.991394
105.03389	403.979218
105.069641	625.560669
107.04837	16329.582031
107.964523	65.639198
115.053711	8937.253906
115.530136	31.283222
116.062271	766.797058
117.06955	9226.655273
117.082314	194.339813
119.048424	342.382721
119.085236	10196.245117
119.091591	259.513123
119.099731	211.124115
128.062378	89.851967
129.068787	513.075134
131.041229	142.422501
132.057129	742.045044
133.065353	1021.054382
135.070038	42.585365
135.080414	2995.811523
145.076523	4392.154297
147.080688	19584.677734
147.090469	183.674927
148.00177	118.714813
161.030945	73.842102
165.054642	16438.746094
165.069687	314.927551
193.086273	32108.966797
195.019913	1184.980591
213.030304	243.411789
387.100555	247.587662
405.108673	1708.560791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220431
PEPMASS=462.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-548 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2cc3ccccc3cc2)c1=O
INCHI=InChI=1S/C29H27N5O/c1-34-28(35)26(24-12-11-21-9-5-6-10-23(21)18-24)27(22-13-15-31-16-14-22)33-29(34)32-19-25(30)17-20-7-3-2-4-8-20/h2-16,18,25H,17,19,30H2,1H3,(H,32,33)
INCHIAUX=RQVKVJIRFKVPBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220431
SCANS=8948
57.040707	129.299316
65.035378	47.927414
69.042328	327.400879
69.047897	51.303593
83.021584	91.218056
91.039673	50.450745
91.052956	4598.442871
91.062767	56.098763
95.059616	102.65274
104.051231	65.067558
105.042595	41.732853
115.053986	883.193542
117.069466	3040.97998
117.077972	16.075945
132.080734	309.863953
134.096008	264.633789
153.072678	52.792427
173.082535	83.705544
173.108322	67.792328
190.131805	15.046591
216.08017	61.394093
242.080246	21.787159
243.092789	324.341614
244.099686	28.746622
245.105209	268.819855
273.100677	185.358841
299.128723	24.825279
312.112915	289.929352
328.131378	108.302086
329.140045	3153.386719
329.153839	70.815521
330.134247	21.350315
330.15271	43.825104
331.142731	17.554424
331.178406	25.756359
341.132477	53.422596
341.141571	668.920288
353.137604	137.050858
431.18808	18.983612
445.20285	4373.049805
445.248291	20.028683
446.232391	29.000359
446.24234	11.488538
447.21759	14.994512
462.217896	16.090956
462.229614	1762.742188
464.224854	59.457619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220432
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=153436-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(Nc3cc(Br)ccc3)ncnc2c1
INCHI=InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
INCHIAUX=LSPANGZZENHZNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220432
SCANS=8949
45.028725	69.0
77.036865	215.0
85.028702	110.0
104.048325	162.0
122.073868	95.0
171.025909	132.0
181.07988	81.0
190.06311	191.0
220.868378	48.0
235.114548	99.0
235.172348	62.0
237.088623	127.0
264.081696	89.0
264.985992	74.0
280.103577	88.0
280.124603	87.0
281.115601	92.0
285.746368	62.0
298.368896	25.0
299.042084	76.0
299.512146	59.0
299.993439	100.0
313.98291	65.0
313.995026	145.0
316.008484	337.198883
317.418152	12.0
326.989136	82.0
341.082581	89.0
343.89035	13.0
343.980621	49.0
343.98938	77.0
344.004211	1602.903198
344.021423	23.0
344.996429	202.0
346.00119	556.0
359.202362	55.0
360.034027	3586.418457
360.057159	93.0
360.149567	12.0
361.014465	91.0
362.00589	11.0
362.03241	1396.863403
362.122437	13.0
362.768311	42.0
362.908905	55.0
374.288574	36.0
619.226746	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220433
PEPMASS=427.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103417-69-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3
INCHIAUX=BFLKGKGRZKABHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220433
SCANS=8950
34.508701	15.914236
69.002007	43.844742
69.042274	6445.939941
69.050377	48.12048
69.053581	39.080578
77.035721	58.653606
78.032997	54.870628
90.044716	36.257477
92.049118	50.803207
94.056671	29.195724
104.048325	68.058151
114.045395	27.965231
120.04451	208.499283
122.05999	47.340141
124.037216	66.212776
128.061401	80.891357
137.047104	46.799294
140.061737	94.758392
148.038925	977.827454
149.04776	169.20076
150.019135	51.867676
151.056	25.964321
151.061981	100.919395
154.064636	73.162285
154.078964	54.0979
156.079773	66.782242
164.031204	37.744507
166.042511	59.043068
166.065125	99.466194
168.058563	32.770493
176.034134	2057.959229
176.046722	19.291307
178.066025	86.344048
179.060852	56.85865
179.072357	409.991028
179.090897	17.155577
180.06424	221.99678
180.080597	589.61554
181.074936	55.351151
182.069153	54.756237
182.081573	33.992527
193.078201	50.727329
194.061203	53.072346
195.070877	49.531136
196.075226	31.186535
197.077316	82.202209
197.084015	165.595093
198.055115	31.008368
206.05864	15.492092
207.067307	150.475296
208.060669	13911.260742
208.075058	345.034668
208.084259	18.199762
208.092758	53.636055
208.113724	30.324505
209.056702	38.636597
209.08255	1024.142944
210.080948	117.490074
210.62175	23.339987
213.078629	28.754271
223.06221	106.320686
224.071655	130.83255
225.077942	418.382507
225.089966	27.704897
226.086075	92.384102
227.08316	128.466309
227.097961	41.046265
235.063065	407.542358
237.065216	51.334709
238.074768	111.892212
238.085648	162.169708
239.093872	392.3349
240.092636	13.470057
241.07373	23.525158
251.058884	654.505005
252.089813	71.519318
252.100723	18.710197
253.073105	663.356689
253.096054	173.127792
253.106735	34.854916
267.088104	125.675743
268.059509	46.671562
269.065216	64.418137
269.084839	37.97588
269.092255	254.237183
269.141876	65.014153
271.070465	150.136963
272.081299	87.079651
281.05542	935.720398
282.099579	36.6432
283.106689	38.632362
285.087433	1009.525085
285.105164	26.044247
287.112091	74.919891
288.942352	23.814835
299.035156	39.220856
299.050232	34.214603
299.066437	19145.509766
299.087585	116.054092
299.095551	24.359926
300.710571	10.746631
300.951752	14.702152
301.121033	64.772408
313.082733	3487.889893
313.096588	19.796894
313.103516	43.324562
327.097595	783.416321
331.092224	2729.966797
331.105621	44.835258
359.124084	1132.051758
360.131531	31.574316
381.117737	11.811557
382.121704	31.599337
427.161469	64.906036
428.167908	85.260056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220434
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220434
SCANS=8951
37.28289	78.0
153.070358	263.0
154.988785	130.0
181.064926	4553.452637
181.744125	23.0
181.761063	51.0
182.305649	58.0
249.736435	13.0
334.062347	1503.190186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220435
PEPMASS=553.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220435
SCANS=8952
57.030731	461.0
61.042004	124.0
75.023613	116.0
77.036865	107.0
79.051277	282.0
85.336021	118.0
90.974648	121.0
91.054077	605.474609
93.068489	597.0
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101.058128	90.0
107.049591	98.0
107.085152	1740.722046
109.06324	512.0
109.102028	192.0
113.074883	271.0
113.812614	100.0
114.067451	112.0
116.998116	173.0
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119.045639	99.0
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119.100487	88.0
121.064583	3686.014893
121.100563	101.0
123.061523	106.0
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129.067444	114.0
130.07399	121.0
133.064102	289.0
135.080887	1067.0
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146.071701	100.0
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161.061661	91.0
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187.05455	89.0
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251.103989	246.0
251.131683	158.0
251.145462	384.0
253.120865	163.0
255.173996	87.0
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260.135376	100.0
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265.158112	2397.0
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275.131531	235.0
275.142395	5101.398926
275.164948	105.0
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278.127747	89.0
283.1716	64.0
285.096283	132.0
286.115509	101.0
287.163177	127.0
288.119476	92.0
289.149445	101.0
292.09198	94.0
293.139771	112.0
293.153229	5641.37207
294.167877	80.0
295.144348	534.89679
299.145294	91.0
303.138641	407.0
311.161713	152.0
313.157318	1173.894287
314.147125	100.0
323.142456	696.0
333.16391	126.0
361.159332	220.0
369.186096	285.0
393.149719	104.0
437.188049	134.0
437.293121	108.0
468.217987	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220436
PEPMASS=575.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-97M3221V6B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SC2CCOC2=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C28H34F2O7S/c1-5-22(33)37-28(24(35)38-20-7-9-36-23(20)34)14(2)10-16-17-12-19(29)18-11-15(31)6-8-25(18,3)27(17,30)21(32)13-26(16,28)4/h6,8,11,14,16-17,19-21,32H,5,7,9-10,12-13H2,1-4H3
INCHIAUX=POTREZAYKLAUSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220436
SCANS=8953
57.030441	200.725601
107.08429	35.705658
121.066208	206.008942
140.998322	842.069214
151.090622	78.872032
251.140732	88.16552
293.153656	129.056702
311.162903	125.326714
333.170074	155.908752
457.178345	388.214203
457.186523	322.880859
481.147278	357.466278
501.155609	93.167274
575.186462	3698.081299
575.242859	67.202934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220437
PEPMASS=476.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=192703-06-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=SUGVYNSRNKFXQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220437
SCANS=8954
67.051872	169.633331
69.0662	207.205444
77.036797	2578.349609
79.052315	3937.992676
81.068352	2352.311035
95.084633	1255.918579
103.05323	2637.689209
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105.069481	123079.625
105.081451	2322.752686
105.16201	42.142269
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137.132034	231.916306
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236.061935	64.576271
297.113129	109.506554
323.094849	985.406921
340.122009	137.455734
476.247833	147.050125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220438
PEPMASS=498.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=192703-06-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2cc(C)c(Cl)cc2)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=SUGVYNSRNKFXQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220438
SCANS=8955
173.048843	75.0
498.229828	347.0
499.981506	13.0
500.216827	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220439
PEPMASS=434.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
INCHI=InChI=1S/C19H23N5O7/c1-31-16(28)8-13-19(30)23(10-15(26)27)6-7-24(13)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)
INCHIAUX=CRFQJHNXTNBRQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220439
SCANS=8956
44.050369	202.582016
56.05014	1233.893799
58.065487	139.557312
68.049561	290.562744
71.061165	111.312256
72.04409	95.710968
73.076508	255.276184
75.043434	165.917496
80.049026	116.710968
82.064751	528.088379
85.075264	806.289001
86.060051	135.149704
92.049339	335.047485
96.044647	302.962433
99.054245	110.421936
99.091202	370.468536
102.033508	4966.947754
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146.931625	11.0
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147.06987	1537.834351
147.40683	177.8582
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158.151611	37.97678
159.05452	3617.139404
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160.087128	62.710968
165.065918	1914.200317
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176.081955	44454.792969
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176.309433	23.312252
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177.103683	35.930336
181.060852	1274.884155
186.06514	149.073624
187.050201	484.050232
199.071594	14430.513672
199.081665	98.375496
203.101746	1765.537842
204.076797	24082.712891
204.091324	53.236168
213.08844	577.523376
216.076492	781.233521
229.08342	279.718872
229.108414	106.12648
230.093155	132.837448
231.097916	1280.096313
247.117523	522.400208
258.135193	127.940712
271.093384	95.803856
276.145233	5047.86084
276.16391	40.341896
328.141632	144.003952
374.14679	1996.294678
402.140228	1743.723755
416.155334	359.543488
434.169067	3946.352295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220440
PEPMASS=510.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220440
SCANS=8957
20.80615	127.0
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376.091583	1340.298706
376.106171	126.400444
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386.07724	293.0
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404.111572	233.0
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404.854004	75.0
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406.137451	98.0
406.204529	53.0
407.345276	58.0
407.40509	49.0
905.678711	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220442
PEPMASS=362.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289432 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
INCHI=InChI=1S/C17H29N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h13-14,18H,1-12H2,(H,19,24)(H,22,23)
INCHIAUX=QOZKFVLJGZGBOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220442
SCANS=8959
56.96516	191.996765
116.96904	158.924713
362.204132	1144.158081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220443
PEPMASS=340.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289432 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
INCHI=InChI=1S/C17H29N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h13-14,18H,1-12H2,(H,19,24)(H,22,23)
INCHIAUX=QOZKFVLJGZGBOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220443
SCANS=8960
42.034313	353.362854
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120.078781	97.950554
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201.123566	32156.380859
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234.153641	72.368729
252.181961	77.93454
323.196899	430.145905
340.224304	2117.713867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220444
PEPMASS=294.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMAPT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1
INCHI=InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3
INCHIAUX=UJNSFDHVIBGEJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220444
SCANS=8961
39.02459	268.350098
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249.148819	723.88324
250.215225	394.869781
294.207489	1957.392212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220445
PEPMASS=405.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220445
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392.931244	11.634143
405.116455	5416.902344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220446
PEPMASS=371.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-13011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2
INCHIAUX=YKJJCYZZWWSBEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220446
SCANS=8963
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148.036102	236.634872
162.052292	1991.310547
164.031464	1705.696655
183.149368	3569.072754
187.048615	547.500305
188.054321	84.03553
188.973923	33.186115
189.049286	119.833832
189.063492	50875.886719
189.078506	280.3479
189.89119	30.978683
190.055618	390.713776
190.683441	19.791199
201.055359	98.330963
209.1651	228.289703
215.079437	7835.918945
217.094482	2786.093994
232.104935	185.646347
286.150848	996.456909
371.205597	25814.921875
371.230621	235.829117
372.69223	37.0
1117.121948	10.776988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220447
PEPMASS=422.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DL-017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
INCHI=InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3
INCHIAUX=DVYBIZHLZSDANU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220447
SCANS=8964
41.039505	44.199154
42.035316	639.032837
44.050941	328.840454
44.979774	41.609531
53.039387	82.894478
56.049919	742.654419
61.010899	152.651184
68.049316	161.604675
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72.079407	115.671921
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79.053123	42.613174
80.048027	194.107971
82.064461	536.929443
83.059464	215.540939
84.080872	74.333885
92.048187	155.533325
94.065056	562.108154
96.080421	1155.529663
96.086754	77.674362
97.074753	93.586029
98.083778	291.702881
98.096298	147.572693
105.056946	164.25705
106.065132	474.860474
106.071228	87.520142
107.048958	316.638214
108.042984	18.322861
109.088928	74.423416
114.396278	33.788223
115.052551	45.304672
116.049011	80.318703
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120.044762	491.185486
121.064491	614.330688
123.076294	62.335503
124.097466	101.628113
129.04425	268.35321
130.065689	141.658539
133.049973	339.383087
134.059662	1647.56189
134.071167	88.702721
134.09462	52.154339
136.076279	330.825714
136.082016	76.565041
145.063278	67.146866
145.087738	64.314194
147.065628	257.616913
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155.060104	226.541168
157.074905	278.243164
158.069412	142.336349
159.091934	86.171936
162.037354	67.652611
162.091232	2374.670898
164.106689	154.70369
167.0746	34.135906
170.071442	123.618988
173.068909	60.440678
173.099014	62.079964
174.021927	82.188873
174.078033	180.827087
174.084869	72.049042
174.09137	615.992554
174.116272	106.239082
175.031967	2234.687256
176.110214	60.442059
182.071106	914.558838
184.087509	732.29834
188.038239	82.958977
189.102463	3235.183105
190.109543	5437.69873
193.132309	671.275574
195.136597	42.99435
197.09288	167.393509
203.117905	847.777466
204.059875	1109.74939
205.132919	3291.584717
215.052399	339.339294
216.058182	466.446777
216.06636	76.189331
216.126144	236.263458
218.074188	1315.143311
219.148361	98.782265
225.113083	97.647209
228.056473	54.71563
229.142288	60.623173
230.05777	51.399254
230.074936	8565.229492
230.098587	42.567936
231.149704	5275.808594
231.162888	52.486153
232.069534	183.531021
232.147293	379.580353
233.094574	63.240139
244.100662	59.363579
246.161179	263.819427
259.102112	117.679077
273.114777	170.814499
273.123016	130.348328
372.182343	69.754768
374.197968	416.756989
422.201355	4913.4375
422.833099	27.677906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220448
PEPMASS=290.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cenobamate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)OC(Cn1ncnn1)c1ccccc1Cl
INCHI=InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)
INCHIAUX=GFHAXPJGXSQLPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220448
SCANS=8965
50.488777	11.0
59.176208	11.0
109.062683	141.0
124.107124	11.0
135.557785	11.0
162.992416	105.0
213.049057	99.0
473.964783	11.0
612.990356	11.0
680.387695	11.0
823.184143	11.0
959.992126	11.0
1019.660828	11.0
1130.919189	11.0
1183.688965	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220449
PEPMASS=290.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Nonyldeoxynojirimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3
INCHIAUX=FTSCEGKYKXESFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220449
SCANS=8966
37.008816	206.040985
37.012577	66.632233
39.024242	1208.016602
41.040054	3499.759766
41.046028	41.199879
42.035378	385.338135
43.055523	3796.067383
43.061924	92.085136
44.050648	1503.372437
53.038967	284.186737
54.034355	153.624634
55.018093	364.322296
55.054604	1071.385742
56.050182	961.80304
57.034428	859.908691
57.07021	3485.072021
57.441128	54.134663
58.065418	1181.431885
60.044418	1514.647583
60.053097	17.213497
65.03817	305.702179
67.041512	1076.028564
67.054016	268.151245
68.0495	2626.704102
69.033279	2481.502441
70.065262	410.057831
71.048843	341.463562
71.085762	605.923096
72.044373	333.669769
72.081017	428.88913
73.028046	310.777557
74.060104	440.315033
78.032204	91.931435
80.049179	3743.391113
81.033318	584.452637
81.055931	200.869522
82.064842	3993.173828
82.076752	27.54071
83.048378	290.535797
83.075195	95.008408
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84.044434	557.887146
85.027489	74.361588
85.100822	649.936157
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88.074417	94.20742
92.049248	574.713989
93.033165	66.779572
96.044502	200.951584
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98.059578	629.522888
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99.100525	59.168774
100.075447	1216.037354
100.086082	49.215916
102.055023	500.318573
108.047775	84.053764
110.059608	3240.445068
110.06852	150.604034
112.075417	305.132538
114.054626	63.076725
114.091003	94.100937
116.070168	1445.24353
124.074837	130.533936
128.070084	1446.563599
128.081528	41.483494
142.085419	636.127197
142.156952	106.051346
144.066071	89.02845
146.081085	1313.163452
156.175003	2266.809814
160.096664	317.417389
164.092087	1464.31189
170.191544	1133.619629
182.190384	63.594543
186.186157	1007.388611
192.174438	51.554577
194.190536	595.923584
198.185913	384.147766
206.191055	79.618843
208.207901	450.597534
210.18692	149.354675
212.201004	2131.263672
216.194443	394.457184
222.185425	113.621964
224.200195	744.933472
226.218964	164.648727
228.195709	4894.425293
236.200867	609.193848
254.212479	3332.094971
255.208893	62.497772
272.22171	6271.929199
290.232727	17308.068359
290.25354	74.330193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220450
PEPMASS=272.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1OC)c1ccccc1
INCHI=InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
INCHIAUX=ITJNARMNRKSWTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220450
SCANS=8967
22.596075	43.567604
42.035202	885.545471
44.045242	61.010014
44.050644	49138.503906
44.059124	407.269592
44.243202	57.679588
44.374069	23.064228
44.686684	26.765903
44.948231	15.206421
45.047794	335.567871
70.06559	73.595871
77.037338	84.983696
91.053688	656.678223
92.024979	98.858047
115.055061	215.963669
117.069405	2117.549072
152.063583	20.341879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220451
PEPMASS=447.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL158583 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31
INCHI=InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3
INCHIAUX=GLTHSRFPHHLMIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220451
SCANS=8968
39.024799	118.522758
41.491375	39.668503
55.054684	1535.844971
55.060513	47.310619
56.049301	66.254562
69.069321	166.092133
70.065422	67.096878
79.05574	20.50432
80.049957	27.32814
82.064568	769.698853
91.052322	44.245541
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97.101761	57.304699
109.075859	684.873718
109.085754	34.489922
121.075539	191.943527
129.070679	48.063297
131.086304	69.735535
133.075851	280.241852
135.091278	4045.804932
145.064194	126.003059
146.096573	48.573761
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148.076523	93.750031
156.078644	112.297256
158.096481	141.377731
159.067749	58.753468
159.078918	65.309029
159.0923	244.52739
159.098709	40.069782
160.075302	290.180725
161.107559	1429.741577
161.115738	48.673592
171.068497	111.915985
172.076172	67.757271
173.08403	1044.485352
174.090942	501.872131
175.622589	11.816987
185.08197	49.037067
185.098312	34.863453
186.091202	6769.611328
186.106354	132.922073
187.087631	60.275208
187.098709	1151.940186
190.134064	3825.523193
190.142014	117.129486
198.091019	62.445515
200.105835	103.044609
212.107666	180.668655
213.114105	136.676331
214.122971	1010.466309
226.121216	61.31123
228.138046	83.127724
241.144196	32.522598
244.167984	276.820068
244.173965	54.359234
270.16684	52.651566
270.185669	50135.839844
270.206177	558.46051
270.330292	15.530502
270.662231	11.861775
270.671478	28.57868
271.033691	49.627544
271.177032	164.711823
271.335632	16.409286
271.506622	18.710569
271.521973	54.945698
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271.892273	11.068226
271.978729	40.215637
272.06839	14.111561
272.197205	145.26973
272.286072	12.374106
272.375244	15.358441
272.611176	13.520833
275.295441	12.228188
298.218445	43.87162
447.31424	75.767593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220452
PEPMASS=633.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220452
SCANS=8969
43.018898	54.168247
150.051346	69.782913
197.079666	28.672449
269.135223	25.185938
304.201691	32.347141
490.281494	92.253792
518.288513	38.922943
535.306641	33.123066
537.305237	29.384459
561.315979	481.343018
561.327393	29.846811
589.31073	21.977972
605.310303	82.491867
633.301819	5366.845215
633.352173	15.761387
634.353394	35.764725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220453
PEPMASS=649.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220453
SCANS=8970
38.964684	116.0
88.033401	62.0
97.02594	120.0
113.059776	86.0
130.064682	97.0
159.107788	90.0
169.075653	102.0
169.133469	455.0
185.095963	103.0
196.059433	90.0
202.082336	13.0
224.143265	93.0
280.166443	157.0
314.238739	11.0
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611.318787	394.0
625.151489	11.0
634.342773	47.0
649.272156	256.000916
649.286865	160.999084
714.228699	11.0
913.708496	11.0
986.984497	11.0
1034.419678	11.0
1101.511108	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220454
PEPMASS=611.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220454
SCANS=8971
44.050991	188.950562
55.054855	369.157074
70.06514	37337.601562
70.074829	445.805206
71.062546	136.2099
72.080666	5971.061035
72.08992	94.953529
84.081184	247.865662
86.09597	7584.005371
86.105186	152.872528
88.03907	211.726868
96.08078	166.661911
98.059593	82.685371
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100.075363	475.979248
113.106636	242.6819
115.086449	158.365936
116.069878	154.726044
125.070389	277.4888
128.070328	90.932037
130.064621	4016.665039
131.11676	70.738419
132.080566	708.938843
139.087067	105.896973
140.143341	920.716431
141.102142	2171.17749
144.080307	344.678619
158.083939	60.847977
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167.081757	328.44043
168.06572	79.294121
169.076675	334.27832
169.097763	147.941696
169.13324	16942.996094
169.143997	62.154106
169.149643	89.847183
170.06012	511.594604
171.075165	190.735031
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183.147644	79.662018
185.091904	2148.766357
185.107849	84.113625
185.164612	1604.874268
185.172668	100.534737
187.085129	409.396851
195.077194	364.789368
195.094391	60.711479
195.149811	221.484238
196.059921	775.344604
197.072037	64.206581
197.128479	9243.675781
204.115753	144.144669
213.087051	2502.190674
213.102722	90.006813
213.139221	171.356735
213.159927	991.292542
214.098557	75.698288
227.154419	213.671997
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243.098862	61.008923
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256.180939	137.519562
266.140625	70.423836
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272.176086	1241.343872
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282.161743	72.803078
282.181	83.919273
282.218353	75.997917
284.09906	87.055428
284.16095	721.617126
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286.135315	69.268471
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295.13028	88.65403
298.140289	404.472382
300.171295	1033.692139
302.113678	2132.475098
303.104095	117.660835
309.222015	67.242722
310.212646	3088.658203
312.155334	2660.093018
322.140625	266.626404
326.150848	289.147858
326.222626	467.013458
336.134216	63.150013
353.16568	68.837196
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354.218414	197.51236
355.228302	67.255714
356.153595	96.030197
367.237762	65.258278
371.174957	61.238228
379.23407	84.654091
380.215363	69.783585
381.232452	70.503426
382.143219	77.729111
385.206512	87.588135
390.202484	110.506889
397.246063	323.586487
398.170715	181.245941
399.167053	536.220764
399.240112	278.208527
401.182251	139.320084
407.222748	111.193771
407.233765	76.21566
415.197418	2449.496582
425.2211	91.156471
425.233704	254.173248
425.239441	410.201416
426.222168	163.879898
435.202057	105.048164
450.290192	112.917404
452.301971	835.396851
453.21344	530.414062
468.262085	69.226959
468.292725	272.304382
468.298309	391.688263
469.244232	241.729294
469.249786	109.921837
470.240845	379.519775
478.282501	99.32872
479.232758	137.588608
482.260681	269.399994
496.291779	568.989258
496.309509	60.130833
498.226196	153.886627
498.23233	135.853027
499.237885	110.974716
512.250427	121.997505
514.266907	895.631165
522.309265	70.457077
538.304382	175.374893
539.333984	116.798134
565.318481	68.438431
566.297363	160.298599
567.299866	96.444763
583.322327	135.608521
583.327209	62.842999
584.329956	85.345154
593.307983	410.280182
594.323608	65.582184
611.319458	2303.609619
612.318787	105.507523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220455
PEPMASS=285.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyltrienolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C
INCHI=InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3
INCHIAUX=CCCIJQPRIXGQOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220455
SCANS=8972
41.038792	121.424416
43.019199	175.056381
55.054043	319.184662
57.07074	36.404808
69.073517	51.682758
71.048691	436.981079
77.039146	266.495514
79.054214	521.406921
81.032852	36.67704
81.069427	198.160904
83.048996	174.07309
91.054329	673.271973
93.069595	212.001617
95.048157	41.547802
95.086182	139.235779
97.064529	152.446075
105.068962	654.963257
107.048866	448.720428
107.086243	148.026993
109.061974	64.562439
115.053001	172.773132
116.061127	203.405045
119.084541	266.13736
121.064186	134.772964
127.053398	52.069622
128.062866	116.467491
129.068817	303.081482
129.075089	63.86805
131.049683	112.301468
131.084961	285.717407
133.064697	445.038849
135.081467	259.911102
141.069016	586.341553
141.704315	17.516754
143.085724	322.690094
144.057556	164.758514
145.10025	132.269592
147.079407	86.451149
152.060944	53.250271
154.07724	212.253586
155.078674	58.548412
155.098679	71.279938
157.064819	264.268494
157.100372	199.62352
159.080063	948.573303
159.099304	47.817196
159.115723	43.204182
161.097076	49.844334
163.113632	53.037331
165.069611	171.028351
167.086044	269.25061
169.101822	368.380005
171.082397	204.577393
171.119049	53.998386
173.09549	72.409607
178.07634	95.9217
179.085831	237.891846
181.101364	193.35173
183.078964	153.608521
183.117035	181.950439
185.096542	329.644379
185.13353	149.176987
187.113678	99.034607
187.128113	22.646732
192.092957	55.154575
193.100632	179.530289
195.118484	117.807861
196.089615	53.169106
197.096008	230.258331
197.132599	82.643784
198.10228	426.053284
199.111481	459.486938
207.115295	214.519028
209.098633	50.862453
209.133026	113.904579
210.102203	95.7873
211.111328	436.044556
213.129486	137.453323
214.134033	270.345154
223.148407	53.966496
224.119751	15.850657
225.129074	525.319153
225.164764	51.761719
227.143478	3207.4375
227.157623	71.736572
238.134521	64.349823
249.164963	41.586239
252.147217	114.659103
267.174286	741.134521
267.189575	88.662926
285.186676	1573.473633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220456
PEPMASS=349.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc2c(cc1)C(NC(=O)Nc1c3cn[nH]c3ccc1)CC2
INCHI=InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)
INCHIAUX=TYOYXJNGINZFET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220456
SCANS=8973
31.241781	11.0
42.086376	11.0
43.018616	86.0
67.05294	104.0
81.07103	104.0
85.480721	11.0
95.034378	77.0
97.064621	60.0
119.083153	45.0
123.078697	30.0
129.554703	11.0
144.979935	87.0
291.147644	132.0
303.181671	119.0
368.880951	11.0
511.101074	11.0
524.985168	11.0
665.492065	11.0
876.102478	11.0
1103.200806	11.0
1161.464233	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220457
PEPMASS=419.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nimodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
INCHIAUX=UIAGMCDKSXEBJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220457
SCANS=8974
67.017723	1609.307251
168.079636	805.950073
182.095001	160.637695
226.086441	359.901184
237.076569	46.490593
301.081696	13686.208984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220458
PEPMASS=441.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nimodipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
INCHIAUX=UIAGMCDKSXEBJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220458
SCANS=8975
62.096447	11.0
93.069527	116.0
109.064323	110.0
145.100983	104.0
159.720551	11.0
167.108612	127.0
183.101318	68.0
274.842194	11.0
303.353973	11.0
321.125061	62.0
417.760284	22.0
441.170044	54.0
1081.335815	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220459
PEPMASS=320.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 178002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)
INCHIAUX=BUDGLLLMROWLOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220459
SCANS=8976
38.017876	109.369232
39.024296	820.989319
41.040077	1086.880371
44.981201	535.729675
46.996025	111.853363
55.054245	134.548203
57.070145	12073.600586
57.078018	215.972931
57.675465	19.554821
58.995491	203.846741
91.053452	700.575867
93.06871	70.618889
103.05304	1915.56189
104.063599	230.565857
107.048698	6239.459961
107.061897	120.721909
107.71595	43.3778
118.039185	431.991425
118.047577	104.649269
119.049187	949.75708
121.063889	818.138672
123.025459	1849.454468
131.048798	9367.959961
131.054932	153.774109
131.061508	118.987053
133.010437	925.794556
133.090469	39.698151
135.026489	152.283356
137.004822	203.234467
137.041458	504.546844
146.060547	180.948318
147.027191	318.610901
147.04306	171.542938
150.012192	1101.195801
151.020981	8048.44043
155.086105	115.158524
161.016418	291.048889
163.021179	1148.645996
165.036301	5799.708496
179.015945	5666.872559
190.032516	601.750061
191.017731	274.31839
208.042496	27159.416016
208.059555	150.105438
209.085648	24.73184
209.75386	25.192209
210.039246	264.57196
235.075745	73.603699
264.098541	162.420044
264.106903	432.262909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220460
PEPMASS=434.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
INCHI=InChI=1S/C19H23N5O7/c1-31-16(28)8-13-19(30)23(10-15(26)27)6-7-24(13)14(25)9-22-18(29)12-4-2-11(3-5-12)17(20)21/h2-5,13H,6-10H2,1H3,(H3,20,21)(H,22,29)(H,26,27)
INCHIAUX=CRFQJHNXTNBRQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220460
SCANS=8977
44.050995	62.577599
56.050625	135.849213
70.065536	70.818665
85.076286	65.52784
99.055481	61.129837
99.09288	255.701431
102.03363	522.632507
102.055321	241.423477
111.05484	48.967182
113.069946	90.595085
113.07859	45.03141
119.060379	2831.578613
119.073517	47.850067
120.061012	131.041107
125.070602	78.411903
128.071747	49.49881
129.065689	438.464142
130.028793	686.024841
143.083389	43.561905
147.055313	14361.273438
147.067154	194.950638
148.223816	13.330132
155.081131	77.938324
157.060913	1985.559692
157.098373	165.817123
159.054688	439.764587
165.066589	206.93013
171.077515	115.01268
176.082214	5497.77832
176.091248	70.239876
177.07843	40.731598
181.059433	65.305504
199.072235	1099.494751
203.102448	239.426544
204.076904	2855.098145
205.073303	35.194633
213.086029	108.599663
230.093872	49.48045
231.096909	176.484695
247.116684	64.079247
258.14447	60.14455
264.184418	22.574537
276.147003	595.451782
356.133453	40.727337
374.1474	111.200935
402.139832	262.14798
434.165894	295.134644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220461
PEPMASS=340.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289432 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
INCHI=InChI=1S/C17H29N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h13-14,18H,1-12H2,(H,19,24)(H,22,23)
INCHIAUX=QOZKFVLJGZGBOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220461
SCANS=8978
42.034546	61.146626
44.049728	513.33429
55.018425	179.068436
55.054764	620.148132
56.049709	2613.298096
58.063274	24.735485
67.054955	571.805908
68.049431	146.190552
69.069153	85.663048
70.065781	172.634521
72.045021	243.707748
77.038254	292.470428
79.053917	366.376831
80.049065	662.198608
81.032707	56.550415
81.069923	245.858246
82.06572	599.402283
83.04879	55.958378
83.9664	34.205841
84.043777	169.96225
84.080696	12255.767578
84.093979	109.025154
84.787857	34.195976
85.064926	455.354401
85.077637	59.697845
90.055176	989.868408
93.069778	1136.062866
94.065155	282.358978
95.051933	35.602585
95.061554	142.922516
95.085663	1033.775635
95.090736	94.854111
96.080856	1357.981567
97.064774	630.104797
100.075836	693.827454
102.054314	395.187988
105.069756	411.40448
106.076515	73.472023
110.096153	30.770407
111.080742	73.185966
111.091698	157.609955
112.075844	7226.171387
112.112358	519.56781
120.08046	39.884693
122.096077	5710.644043
122.108559	130.10321
123.079834	46.135422
123.09726	86.630844
124.113144	336.895844
128.069168	100.133766
129.101593	111.271606
130.086777	1620.919312
138.091522	77.080956
139.123215	1441.90918
140.10704	11048.77832
140.114792	65.4972
140.12149	122.225891
141.101532	94.319992
154.085373	154.719009
172.096939	896.018188
173.093689	29.003866
183.112854	1155.777222
201.123322	24449.992188
201.13942	94.618225
201.248642	46.403423
202.022812	16.856903
202.257751	11.808608
202.609528	14.079149
251.174393	130.071304
323.191772	79.610229
323.197388	57.742073
340.22287	2003.489868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220462
PEPMASS=294.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMAPT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1
INCHI=InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3
INCHIAUX=UJNSFDHVIBGEJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220462
SCANS=8979
39.023746	290.610138
41.038475	26.984266
42.034164	2152.064697
43.0182	1033.928101
43.023712	106.267418
46.066444	189.195084
53.038868	127.351997
55.054665	481.478821
56.050251	570.094604
57.033947	521.762634
58.001179	73.96994
58.045444	98.471901
58.065659	81097.101562
58.074718	2233.974365
58.2864	307.548615
58.540447	30.827932
58.591202	70.232971
58.658401	37.719387
58.939152	14.983208
59.049858	24.021608
59.061874	245.303467
67.0541	881.150208
69.069374	174.566772
70.065536	92.774857
71.05072	200.02536
77.038162	1058.473145
79.054253	1081.270264
81.033958	95.264503
81.069656	1289.859985
82.065094	1376.323364
83.049385	131.958038
84.080223	640.882935
91.054398	2500.907959
93.070511	1588.27002
94.064766	395.172943
95.048615	104.449654
95.070122	41.231739
95.085503	540.205261
98.060249	385.037384
105.069748	1509.666626
107.085022	1180.272705
108.081818	128.382782
109.06488	416.508148
109.101547	999.375793
110.096848	359.991821
115.052376	105.463448
116.071716	102.21701
117.070343	441.332397
119.085426	1396.384033
121.100998	373.983276
129.070389	445.582794
131.086243	384.432465
133.101395	473.483337
135.076584	58.224686
135.113968	74.1287
140.070328	367.704407
142.076736	107.663689
143.085175	108.158287
144.094894	266.846344
145.100983	175.376862
149.131607	350.93515
157.102081	117.441681
159.115936	574.984497
161.132233	334.789429
172.119125	82.306877
177.12735	347.564941
185.134491	137.791458
192.175735	159.294342
203.14035	78.993439
204.148804	98.384377
220.206558	71.433853
222.185837	239.041641
249.145828	76.467499
294.203644	149.882309
294.210236	235.299911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220463
PEPMASS=371.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-13011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCN1CCCCN1CCN(c2nccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C18H25F3N4O/c19-18(20,21)15-5-6-22-16(14-15)24-12-10-23(11-13-24)7-1-2-8-25-9-3-4-17(25)26/h5-6,14H,1-4,7-13H2
INCHIAUX=YKJJCYZZWWSBEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220463
SCANS=8980
39.023392	145.623978
41.039688	400.331055
55.054398	562.215942
56.049343	441.327362
68.04982	976.853943
69.033394	2377.04248
70.065361	10810.887695
70.07431	262.714783
70.861336	65.394325
71.050957	296.471558
72.081497	205.684769
80.049278	309.930298
84.079865	315.737793
86.060341	3540.391846
96.080795	208.820938
98.04303	126.810638
98.060188	39068.332031
98.072456	514.2229
98.096237	675.388184
98.352844	25.453331
98.751663	13.645755
99.055908	128.370377
99.087257	23.484293
99.538704	40.918514
124.110558	66.215973
140.106903	20925.810547
140.11998	117.094383
140.834717	45.633591
140.885529	19.060152
142.042831	67.730713
146.020798	726.863525
148.036255	88.849373
162.053146	477.035339
163.04483	177.43045
164.032181	515.591736
172.038895	102.315742
175.04863	97.569862
183.149704	2167.029785
189.050766	73.539764
189.063477	20370.976562
189.076385	266.755402
189.125519	23.745031
190.078049	18.302576
190.40419	11.876014
190.782135	24.140863
215.078949	3667.337402
217.094238	1384.828613
286.151459	223.092606
328.161621	143.49791
369.191345	162.951614
371.204773	14388.852539
371.227905	129.040939
374.022369	17.149086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220464
PEPMASS=422.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DL-017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
INCHI=InChI=1S/C23H27N5OS/c1-29-21-10-6-5-9-20(21)27-13-11-26(12-14-27)16-17-15-24-22-18-7-3-4-8-19(18)25-23(30-2)28(17)22/h3-10,17H,11-16H2,1-2H3
INCHIAUX=DVYBIZHLZSDANU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220464
SCANS=8981
42.033875	51.810528
68.052162	41.331894
70.065384	582.131958
79.055122	39.301842
83.073563	42.867672
94.064301	169.959457
96.081596	37.456875
105.06781	46.797928
106.064964	108.420143
107.05088	47.50259
108.081635	102.619247
118.065964	35.829636
120.044411	51.37978
121.051094	85.68148
133.05307	58.86557
134.05925	192.078156
135.079498	87.139442
148.073517	64.430176
150.091171	98.075691
160.063004	46.79002
160.07579	40.946014
162.091599	254.5271
174.091263	65.861931
175.03363	162.684326
176.106171	68.895546
182.07283	118.777153
184.083649	84.133095
184.090118	63.779701
189.102371	313.285492
190.109787	666.50647
193.136337	60.474224
203.11705	64.11702
204.058746	145.537003
205.132217	323.169922
205.144913	42.193218
215.051666	81.129066
217.132187	93.897354
218.074203	302.612091
230.073654	1325.69043
230.091492	23.395502
231.072433	69.3526
231.141678	49.100288
231.150482	814.963379
374.196411	61.461033
422.20166	494.470978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220465
PEPMASS=447.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL158583 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31
INCHI=InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3
INCHIAUX=GLTHSRFPHHLMIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220465
SCANS=8982
55.054859	117.325768
135.091003	209.135101
270.185516	721.245239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220466
PEPMASS=320.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 178002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)
INCHIAUX=BUDGLLLMROWLOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220466
SCANS=8983
41.038757	1234.716187
44.97953	413.501556
46.995144	155.275894
57.070061	8132.050293
77.038162	100.349403
79.057091	86.259644
91.055038	598.232788
97.011513	97.844978
103.054321	1081.618896
107.048988	4661.262207
107.059494	31.018831
115.054291	138.672409
118.040855	227.241165
119.049431	373.739288
121.064941	323.988495
123.026642	1187.408569
131.049011	6215.9375
131.056427	139.141678
131.071487	113.91214
133.011963	398.797516
135.026276	128.860809
137.041687	69.945793
142.078751	67.987488
147.026276	497.762115
150.014023	311.187286
151.021271	5560.987305
151.031891	94.57914
159.081543	81.144211
161.018204	69.146446
163.021286	972.883911
165.036499	3030.188232
166.048019	89.228348
179.016357	4473.508301
180.049911	129.303482
190.031006	180.895386
191.016617	53.003986
192.018524	118.63884
208.042618	15901.43457
208.461975	15.686809
210.037521	150.714752
217.06459	87.422119
243.136139	38.425526
264.10614	294.086609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220467
PEPMASS=510.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2
INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32)
INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220467
SCANS=8984
55.018173	214.352463
128.063675	513.375366
153.071045	795.015137
155.087006	625.49469
158.040115	2277.558594
159.047653	5474.595703
159.063751	278.825134
164.062683	121.705528
165.070114	349.3591
181.064301	811.45282
194.016632	27042.4375
195.241577	32.117184
195.533035	26.059196
196.013596	4428.890625
196.029999	1210.693359
209.059067	2494.483887
212.027313	2602.407471
234.011627	202.000305
309.061951	174.707947
358.079193	270.298096
376.09021	1154.888794
388.063599	122.41317
404.055084	155.354584
404.085052	21812.451172
404.105652	118.647842
405.617859	41.353367
407.082367	37.411053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220468
PEPMASS=405.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tosufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1
INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220468
SCANS=8985
53.002773	263.931946
53.038681	142.009933
68.049751	1000.16272
70.065002	292.393524
103.054436	20.768179
109.043762	153.621857
116.050476	148.499481
117.046135	73.936234
123.037292	79.021805
135.03479	261.592224
136.044479	38.114853
136.057251	136.923401
139.036606	182.799667
140.030869	61.225945
146.069458	93.045227
150.044998	198.49144
151.069458	63.248077
155.063889	86.874359
157.075821	86.364235
162.045517	177.002655
163.063782	92.287827
175.055542	254.979416
175.069077	32.860474
178.041321	62.522797
182.038712	107.145508
182.071045	73.607475
202.051544	73.60997
203.04895	62.065578
204.055603	70.010796
207.02771	68.589325
220.035843	43.67057
227.042465	95.953667
247.047028	237.838242
248.031799	203.388046
275.042572	1547.895508
276.089172	60.472824
277.057129	45.951408
277.080811	171.833008
284.062561	28.708569
284.069153	95.316933
292.069702	366.367493
293.054199	75.016815
296.100891	89.516846
302.053009	90.423111
304.067841	2469.220459
304.086761	341.857697
313.088074	313.240906
315.072601	56.832939
316.06897	1297.759521
316.080475	117.862755
317.088135	162.421127
318.045868	180.852036
324.092896	1384.64856
327.079102	39.98661
328.078766	66.589508
330.044861	281.152344
333.086456	23.680929
333.095276	1617.322998
333.105652	34.860153
334.087494	85.363792
341.117981	74.092224
342.083313	760.371338
344.10022	25851.492188
344.11853	75.058533
345.122345	20.394049
345.140198	63.952393
346.096527	32.217606
348.052521	171.984573
348.062439	274.055939
361.126251	201.362427
367.107147	39.609531
370.080292	317.234406
377.085388	258.845764
387.106018	893.157959
388.090637	464.803619
405.113739	308.528259
405.120239	29.275084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220469
PEPMASS=272.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1OC)c1ccccc1
INCHI=InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
INCHIAUX=ITJNARMNRKSWTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220469
SCANS=8986
32.402611	47.599476
42.034355	444.700775
44.037312	87.905304
44.049896	30434.373047
44.058067	217.208252
44.24313	25.9821
44.247585	12.517472
44.534977	13.09384
44.679108	23.570961
77.039864	98.474792
91.053925	239.159683
92.027153	24.611345
115.054337	440.7435
117.070015	1239.982666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220470
PEPMASS=633.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220470
SCANS=8987
191.117676	44.264709
304.200348	13.093795
490.264648	20.695055
490.27771	70.21167
535.301514	41.773518
561.3172	222.522247
562.312378	25.589975
605.301392	56.393349
633.299927	2943.22168
633.344727	43.615768
635.280762	37.781029
637.299927	10.414236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220471
PEPMASS=611.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220471
SCANS=8988
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55.054398	260.126923
70.051735	38.986298
70.065353	18010.691406
70.075104	280.615723
70.535553	28.536753
70.547966	46.057224
70.768578	21.47101
72.081215	2532.452148
72.700363	24.451534
73.039566	44.245056
84.080605	35.617012
86.096504	3608.726074
88.039322	236.978027
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100.074524	254.058762
113.105927	217.016983
115.086487	214.17659
116.071716	53.267723
125.074692	17.089348
130.064804	1879.650269
132.080338	207.136871
140.143143	394.483917
141.102631	833.695984
144.081406	388.944
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158.084106	71.429375
159.091904	1909.951416
159.104279	53.207748
167.082977	247.019165
169.076431	166.214981
169.098679	18.088736
169.133499	7251.239258
169.148422	135.628235
169.977356	19.145552
170.060211	212.249329
171.073685	162.513199
185.092621	759.654358
185.165558	1049.383667
187.086807	194.115067
195.077393	107.453552
196.059784	265.645844
197.128571	5075.486328
198.137665	84.879913
198.159912	54.920288
202.087372	183.534454
204.112732	92.747528
213.087631	1283.678711
213.143051	66.604126
213.159088	328.909637
223.070236	52.305252
223.142059	76.838318
227.15036	81.742653
237.140152	52.309467
239.085281	64.610664
254.159012	135.046799
266.146027	124.912659
272.175201	314.048523
272.182129	134.832901
274.118713	84.615555
277.120605	208.53952
282.162018	42.164112
282.220062	28.203674
284.162415	267.75885
285.085968	494.674713
286.139008	99.82592
294.146851	124.598412
295.129883	33.218445
298.138336	192.534302
300.171082	584.781921
302.098022	72.89698
302.112671	1267.57666
303.109039	182.808182
310.211304	1543.249634
312.155334	1219.761719
312.161896	35.568066
322.135376	137.222275
322.142273	102.618301
326.150665	100.103676
326.218384	136.233719
326.227417	55.028973
336.230469	17.123478
354.140228	134.471619
354.224152	35.017754
356.159454	168.848068
371.176758	58.545525
380.216766	113.812637
381.15448	55.176189
390.202576	45.780415
397.209534	50.177773
397.243988	154.668427
398.171112	96.707619
399.170349	311.968414
399.237152	48.747383
407.227905	127.878731
415.199158	716.664185
425.185394	19.79352
425.21936	67.942657
425.238708	425.454773
427.163574	30.96633
435.204987	40.29443
452.301544	433.653687
453.216309	189.197021
468.297485	367.657898
468.303711	13.192076
469.244873	254.635712
469.251038	65.438232
478.282715	110.495895
480.222443	59.223534
482.254578	86.788109
496.281494	90.605896
496.288788	17.068924
496.294037	77.240097
497.296478	174.696808
514.264893	305.618164
514.273438	50.300865
514.292786	31.046022
539.336914	34.5037
547.304932	24.869123
565.311707	66.309753
566.296387	44.690159
584.326538	63.865517
593.306152	85.283768
594.303711	56.450558
594.309326	84.554626
611.30072	17.015379
611.319336	975.850525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220472
PEPMASS=285.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyltrienolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C
INCHI=InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3
INCHIAUX=CCCIJQPRIXGQOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220472
SCANS=8989
43.018211	69.553497
71.049698	86.723183
81.070755	43.47147
83.049347	115.754494
91.053268	135.917908
93.07103	101.867538
103.054649	73.359169
105.069092	117.794647
107.049294	148.335098
107.083878	32.630466
117.070511	78.574303
128.060776	61.585651
132.055054	37.63028
133.065384	91.655312
135.082565	101.340317
141.069565	54.620842
155.085709	118.951385
157.102203	126.638489
159.079895	182.258118
167.086319	82.54763
169.063873	26.319565
169.101196	79.0149
169.11319	42.592072
170.072479	39.747337
179.085068	88.232597
184.089157	74.96994
193.09935	65.244759
197.101532	42.03006
197.131317	60.766373
198.102936	128.800156
199.113174	29.263876
209.134079	72.150749
211.112274	93.917587
214.13974	44.605339
225.125809	155.260162
227.143188	551.124939
239.139847	67.352417
267.177612	88.562706
285.183929	385.0336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220474
PEPMASS=419.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nimodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=UIAGMCDKSXEBJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220474
SCANS=8991
59.048931	66.117744
67.01786	1607.075439
80.049438	98.424576
104.026627	87.149559
118.040604	157.677521
122.060364	37.211914
130.043503	72.097816
141.070404	75.867813
150.019302	67.402115
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168.081406	773.819702
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176.033249	186.664322
198.090103	71.941589
200.031693	40.140614
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211.097839	132.844437
212.070908	304.152039
226.086761	206.167206
240.064651	103.648224
240.090164	59.905811
253.073547	704.361511
255.087494	1576.097534
270.079773	73.944138
283.071014	948.213501
299.06604	74.535942
301.081879	11152.083008
301.102966	62.353619
343.128693	1480.388306
345.112122	104.368393
359.123779	801.687561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220475
PEPMASS=335.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1
INCHI=InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
INCHIAUX=BLTVBQXJFVRPFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220475
SCANS=8992
239.025711	22.142868
275.127655	44.264584
277.140411	29.671089
335.107483	23.064234
335.148773	126.054123
335.183929	60.269077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220476
PEPMASS=434.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(C(=N)N)cc1
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INCHIAUX=CRFQJHNXTNBRQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220476
SCANS=8993
45.043518	95.073715
56.056049	126.052376
85.078377	160.716766
99.093346	51.045033
102.034386	605.073669
102.055954	349.358063
113.071419	329.266144
119.061264	3434.602051
120.044975	85.18074
125.071182	126.992889
129.066223	518.349609
130.028763	586.953125
146.966049	23.958223
147.055328	14892.535156
147.07016	74.240005
155.081589	202.745804
157.060883	2363.77002
157.100296	60.999886
159.05513	325.78009
165.066177	67.337563
171.076904	62.662781
176.081879	6061.472656
177.08226	68.975929
181.058609	150.098389
199.071289	2029.557373
203.102234	458.68512
204.07663	3174.30542
205.083755	158.015747
213.084503	36.207439
216.078476	91.818573
231.094818	388.375824
247.120102	45.174259
276.145905	675.232666
374.144867	254.704422
402.137451	283.780029
434.167847	615.025146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220477
PEPMASS=340.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL289432 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
INCHI=InChI=1S/C17H29N3O4/c21-15(4-3-13-5-8-18-9-6-13)20-11-1-2-14(12-20)17(24)19-10-7-16(22)23/h13-14,18H,1-12H2,(H,19,24)(H,22,23)
INCHIAUX=QOZKFVLJGZGBOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220477
SCANS=8994
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55.025166	252.90361
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56.056301	3008.750732
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112.935562	28.099064
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120.082161	65.547592
122.097015	6828.191406
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122.111153	10.243164
123.08152	245.507172
123.09285	98.297241
124.113136	203.513138
129.1035	128.828903
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172.095886	1145.544189
183.112961	1344.411133
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201.123474	26691.431641
201.139999	129.144287
201.97757	16.737139
202.058945	22.903044
202.761581	23.742775
207.183868	79.673897
234.148254	60.339062
251.175751	182.844482
322.212341	139.347809
323.198151	239.898712
340.223969	1601.789917
340.231659	38.96957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220478
PEPMASS=294.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMAPT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1
INCHI=InChI=1S/C17H27NO3/c1-11-6-5-9-17(2)15(21-17)14-12(8-7-11)13(10-18(3)4)16(19)20-14/h6,12-15H,5,7-10H2,1-4H3
INCHIAUX=UJNSFDHVIBGEJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220478
SCANS=8995
41.049423	222.658203
42.044266	923.073242
43.028	840.268555
46.073639	43.229053
53.048988	67.184814
55.024605	85.699005
55.060654	231.749619
56.056164	531.461731
57.039974	663.866333
58.030251	28.698809
58.039677	70.161369
58.05579	62.127625
58.071415	46819.242188
58.080509	589.38739
58.292675	61.750916
58.29723	32.536743
58.55386	14.974797
58.628822	21.314823
58.664055	40.310387
58.81131	40.24789
58.869053	16.593918
59.066669	32.003677
65.045441	63.287155
67.058922	673.333191
69.038979	108.154831
69.074341	164.625717
72.085823	89.209679
73.032341	109.522049
74.064476	94.789513
77.041855	625.709656
79.057472	886.224609
81.059448	251.83786
81.072929	1139.915283
82.06839	1025.391235
83.051979	112.07605
84.083076	470.239624
91.056213	1981.885376
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110.09684	355.341797
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131.086014	235.204422
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136.109833	132.424988
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142.077209	77.298103
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144.094269	174.104202
145.101532	82.199326
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149.133575	514.450806
150.126831	100.054733
153.080429	22.52931
154.084213	59.290642
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175.111511	22.895874
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177.129013	223.753067
178.127625	75.192406
185.129059	113.88913
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192.174026	220.672623
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203.140823	158.293335
222.186142	177.169159
231.136124	82.609116
249.149979	61.898094
294.198242	22.989519
294.206696	525.341309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220479
PEPMASS=371.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-13011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YKJJCYZZWWSBEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220479
SCANS=8996
43.065636	117.585922
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53.045887	243.213882
54.040993	86.705109
55.060757	967.639648
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68.054268	822.499207
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80.052681	278.704132
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99.05793	47.942211
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112.113342	274.404694
140.10704	23974.390625
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162.05394	640.684692
164.030182	428.935822
174.053268	59.863853
183.135529	22.460554
183.148956	1927.317749
189.063202	27778.101562
189.080917	52.919773
190.451843	24.214817
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209.165405	221.676773
215.078629	3632.274414
217.09465	1923.012817
232.106171	275.764587
286.154602	457.798737
370.195068	46.158779
371.205109	19566.009766
372.233795	112.484154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220480
PEPMASS=422.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DL-017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC2CN=C3c4ccccc4N=C(SC)N32)CC1
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INCHIAUX=DVYBIZHLZSDANU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220480
SCANS=8997
42.044785	94.624596
68.054893	57.402298
70.069221	654.622925
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80.052124	61.562634
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120.043983	97.174461
120.0476	53.649509
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131.061539	40.011753
133.051956	122.649986
134.059799	386.357208
144.068527	45.183174
146.084793	45.428932
148.07724	107.003937
150.091202	45.956379
162.09024	132.957443
162.096786	41.811661
170.071945	32.550163
173.070602	37.231125
174.089432	29.920721
175.032898	360.489563
175.085861	87.438431
182.071365	71.537651
186.102829	39.450737
188.09462	67.045853
189.101227	681.904907
190.109772	791.731018
191.105789	47.485088
193.133118	232.998947
197.091217	43.328178
204.05986	223.859024
205.134109	544.690857
205.138458	13.613438
216.057297	136.25058
216.125275	87.068878
218.074875	316.12439
219.148972	23.036701
230.074615	1750.793213
230.138504	36.209763
231.083466	48.746387
231.148895	1070.13855
231.160934	32.814587
231.183151	16.420624
246.160049	93.876076
273.115295	62.913921
374.196411	173.074158
422.200623	936.34375
422.21994	37.719429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220481
PEPMASS=447.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL158583 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1CCc2c3c(cc(O)c2)c(CCN2CCN(c4nccc(C)c4)CC2)c(C)n31
INCHI=InChI=1S/C28H38N4O/c1-4-5-6-23-8-7-22-18-24(33)19-26-25(21(3)32(23)28(22)26)10-12-30-13-15-31(16-14-30)27-17-20(2)9-11-29-27/h9,11,17-19,23,33H,4-8,10,12-16H2,1-3H3
INCHIAUX=GLTHSRFPHHLMIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220481
SCANS=8998
55.061909	40.831867
82.068016	32.247639
135.092438	181.562958
161.107468	101.121147
173.085831	41.862232
174.090698	65.107437
186.09082	457.986328
190.134552	302.574005
214.124054	66.557495
244.1716	23.743605
270.173492	47.72818
270.185638	3720.909668
447.315674	40.527409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220482
PEPMASS=320.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY 178002 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SCNC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H25NO2S/c1-17(2,3)12-7-11(9-14-16(21)19-10-22-14)8-13(15(12)20)18(4,5)6/h7-9,20H,10H2,1-6H3,(H,19,21)
INCHIAUX=BUDGLLLMROWLOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220482
SCANS=8999
38.027199	203.366165
41.049374	1087.697632
44.989357	351.552704
55.061249	114.987663
57.076347	8051.747559
79.05838	358.878448
91.056046	741.549683
103.055367	1279.012329
107.04969	3228.09668
107.059013	143.100266
109.010727	88.8368
118.0401	105.986153
119.049591	681.615234
121.065048	562.88855
123.026985	904.329224
131.049103	5894.648438
131.062668	24.723627
133.010025	679.132996
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137.005112	52.564857
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146.062302	72.052841
150.013718	741.050842
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162.03569	112.33065
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165.03685	3407.667236
179.015991	3791.539307
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180.01474	70.467018
207.08284	162.174667
208.042526	15538.920898
208.057114	105.218346
264.104645	288.82428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220483
PEPMASS=510.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2
INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32)
INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220483
SCANS=9000
55.025135	78.368401
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115.057571	120.31321
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128.061188	569.428772
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194.031509	196.737503
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196.04039	67.578819
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209.060196	2549.787842
212.028336	1248.981323
222.010757	143.580887
234.00679	213.793381
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248.027649	93.94722
273.097137	57.0
308.065979	324.999115
358.077759	502.298523
360.095337	101.316002
362.075195	98.401146
376.089233	1437.452759
404.084412	26900.283203
405.991638	43.053123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220484
PEPMASS=405.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tosufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1
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INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220484
SCANS=9001
39.034996	46.885139
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53.009659	266.830292
53.045532	361.149445
54.040588	75.674896
58.071724	52.580105
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202.049698	110.048775
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292.068848	270.33725
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302.059052	39.111156
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313.089996	478.630737
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317.09024	47.706463
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324.094879	702.64325
330.047211	362.831879
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341.1203	62.635994
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344.100311	20634.507812
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361.125336	381.372559
370.07312	110.226471
377.088318	269.068024
387.107635	672.812683
388.088104	572.760681
405.115021	378.119415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220485
PEPMASS=611.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220485
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565.310974	41.022659
567.295166	49.411015
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593.307129	189.569794
611.31781	852.186157
613.333984	63.350262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220486
PEPMASS=633.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BQ-123 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
INCHI=InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
INCHIAUX=VYCMAAOURFJIHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220486
SCANS=9003
197.120193	42.640247
490.276459	275.564728
535.295776	82.539658
561.299194	118.20694
561.317139	780.756653
561.344238	37.669605
589.307312	88.075104
605.305908	145.059753
633.301697	6869.753418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220487
PEPMASS=285.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyltrienolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C
INCHI=InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3
INCHIAUX=CCCIJQPRIXGQOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220487
SCANS=9004
55.061249	89.0
57.075184	66.0
79.057266	215.0
91.056824	363.0
91.069275	12.0
93.071922	94.0
107.049683	106.0
117.068863	109.0
123.077995	85.0
130.078079	116.0
155.08847	68.0
158.069778	116.0
198.103516	83.0
209.133484	85.0
211.110229	195.0
215.140457	90.0
225.130417	159.0
225.16745	99.0
227.144073	371.0
244.143799	72.0
285.183838	119.0
286.155426	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220488
PEPMASS=335.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)[nH]c(O)c2-c1ncc(CN2CCOCC2)cc1
INCHI=InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
INCHIAUX=BLTVBQXJFVRPFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220488
SCANS=9005
80.951363	49.250515
132.987732	46.513783
193.083984	40.403732
247.133438	43.771347
277.138184	61.57074
335.185425	105.440674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220489
PEPMASS=307.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Soquinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2
INCHI=InChI=1S/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3
INCHIAUX=GMJHUSJLZXFFQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220489
SCANS=9006
39.017231	638.400146
41.032776	1162.016602
42.028839	131.35643
43.012562	745.370544
44.044445	908.386108
45.028042	37.202236
46.024006	90.515709
51.216816	49.016678
53.034382	99.843498
54.031178	44.572502
55.014942	179.100739
55.050518	48.03516
56.045723	13806.594727
56.054447	209.355103
57.030216	102.953888
57.043331	52.120747
57.053318	101.73101
57.066322	9554.709961
57.073978	34.102871
58.025509	123.042725
58.06147	359.318756
65.03476	41.232407
68.046349	130.55069
70.064598	57.68285
72.041672	525.414246
74.057831	8856.055664
74.068825	66.361916
75.103416	46.687557
77.03656	966.041504
79.051849	203.835876
81.031372	70.081291
84.043907	26.127005
86.058151	784.117188
88.074295	82.824821
91.052849	5858.500977
91.065659	147.695511
93.068596	1179.178345
94.063164	60.099018
103.05349	2039.458252
104.048431	63.846905
105.069092	2913.076416
107.048401	598.069153
107.057838	34.024895
107.085098	104.787315
115.053223	998.846924
117.069366	561.536743
118.064384	387.07077
119.04892	283.24472
119.072121	544.440552
119.084793	928.526733
121.031197	51.341309
121.064178	11821.038086
121.070633	25.645105
121.076126	198.003357
123.080063	52.616844
128.0616	461.656952
129.145737	19.406738
130.064865	1868.921509
130.071564	70.850311
131.048859	898.415649
131.072906	3430.62915
131.081253	33.916149
131.085556	2207.061035
131.093582	51.820621
132.042007	67.861092
132.075089	23.918224
133.051987	80.404755
133.064819	4166.035156
133.089142	144.201416
134.061218	93.559189
135.067139	68.777908
135.0802	635.570251
141.069458	715.691589
141.082611	33.982262
143.081406	37.972343
143.087143	221.411453
144.056885	1165.098511
144.080917	231.304398
145.052322	945.489929
146.059784	2703.612305
146.073486	74.769768
147.080795	1381.824951
148.070938	90.292114
148.113052	65.258011
149.060043	232.180496
150.090851	1714.583496
152.107468	362.399139
155.071381	46.210323
156.080383	184.278229
157.065552	552.690125
158.096359	2985.474121
158.116928	38.118412
158.133728	53.066467
159.067535	141.579468
159.080414	8005.671387
159.092148	263.521393
160.075897	2875.745117
160.110825	163.994812
161.098373	138.286255
162.058868	117.730553
162.091721	2420.432861
163.073288	244.311295
169.075165	52.879875
170.097519	145.173996
171.08046	765.62323
172.078522	99.608086
174.055023	126.643204
174.092377	551.40387
175.057205	70.560333
175.063019	697.359619
175.078674	75.254822
176.106842	3125.061768
177.091171	1090.309937
178.086121	3694.185547
186.091339	1477.196167
187.075531	69.878296
187.101486	76.326622
188.070938	62.836555
188.107315	2665.102539
189.091125	351.953735
190.086563	1813.038696
192.103348	55.467472
194.117889	299.606201
198.093643	26.226871
202.086639	39.99173
204.101761	11504.948242
204.120575	44.893124
205.134598	993.06665
206.118408	1443.717651
207.386429	30.106302
214.087524	29.744991
216.102036	13434.72168
216.119827	238.236542
216.146545	45.284332
216.725311	27.459909
217.147537	38.398678
217.157166	39.431492
217.259918	32.685898
218.19014	33.706554
223.144501	14086.996094
223.163025	37.643272
225.13913	30.961611
233.12854	492.514923
234.112274	848.164062
251.113708	58.951004
251.138779	19701.808594
251.158081	151.121048
252.103836	21.475679
252.609238	22.167967
307.201355	284.28775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220490
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Promolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1
INCHI=InChI=1S/C16H23NO4/c1-16(2,21-14-6-4-3-5-7-14)15(18)20-13-10-17-8-11-19-12-9-17/h3-7H,8-13H2,1-2H3
INCHIAUX=GMISKEUWHIRDNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220490
SCANS=9007
39.017212	490.872772
41.033463	1178.237793
42.028137	3299.989502
43.025127	144.05777
43.048717	570.411194
44.044914	167.034302
45.028713	1007.756836
51.018909	738.403931
55.013985	1190.14563
56.045582	971.020386
57.053715	1314.265503
67.052727	161.670059
68.018814	29.884605
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69.031181	969.924683
69.066109	130.448181
70.038765	2075.658447
70.049248	56.595295
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70.070435	133.530167
71.059669	106.393082
72.078705	342.184387
73.026169	2780.020752
77.03653	9072.130859
81.053993	77.578117
84.079178	4346.221191
85.050552	281.941071
86.058235	2485.671143
86.09462	1285.642212
86.099014	264.706482
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91.053314	506.567688
93.07003	63.831215
95.047768	4971.333008
96.081512	148.86705
99.042801	24085.105469
99.742813	29.835285
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100.074738	16194.375977
100.087387	39.122009
100.092842	75.080101
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105.044807	223.905273
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107.060516	74.80162
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112.074562	259.942535
113.058823	2588.247314
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114.066986	14817.523438
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130.085434	149.537003
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132.108566	34.436916
135.080109	8615.100586
135.095688	15.450344
145.061478	64.663239
163.074951	282.360962
186.112839	59.790691
200.129074	1003.013733
201.136566	15175.374023
207.100449	229.503632
294.171234	294.673401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220491
PEPMASS=306.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(CCOc1cccc2ccccc12)c1ccccc1
INCHI=InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3
INCHIAUX=USRHYDPUVLEVMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220491
SCANS=9008
39.017124	23.54487
43.011837	48.997715
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183.080673	6889.115234
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203.084503	31.060066
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232.086197	38.763512
233.079544	37.006958
233.095535	1439.040771
261.127228	946.049194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220492
PEPMASS=501.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritoqualine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
INCHIAUX=IRGJVQIJENCTQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220492
SCANS=9009
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399.156158	121.075233
400.104828	91.250351
408.107208	262.051971
409.111694	75.437172
410.115173	51.085049
411.131317	2072.660889
411.193848	44.873508
412.096558	49.102055
412.13092	81.46682
412.174957	83.860741
423.131805	679.000793
424.176331	140.520004
425.153137	47.929955
426.191223	84.369194
428.194489	77.343971
429.131927	54.227173
429.145721	181.713745
439.147644	76.450623
439.153839	53.743279
440.171356	1625.939819
441.144592	52.99752
442.17392	50.836399
443.14325	44.650326
452.172791	205.181671
453.173889	243.51857
454.171265	75.773224
457.153625	59.792061
470.178406	63.989693
473.185974	39.037884
483.213501	62.811241
501.224365	711.793518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220493
PEPMASS=435.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-6186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1
INCHI=InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
INCHIAUX=FZBAOOQVQXATRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220493
SCANS=9010
50.010612	146.708405
51.018597	1077.924683
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78.031631	10638.862305
92.036201	79.036606
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105.043945	12139.151367
105.33049	38.561977
105.670891	11.386855
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132.031067	49.321556
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132.144379	20.693428
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132.394989	155.627274
132.684067	11.532863
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132.867569	34.532864
133.232254	33.576538
133.301163	27.306572
133.356827	24.423464
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152.013916	1900.896729
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180.00798	579.609741
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253.029953	99.131447
304.005707	1024.498779
306.00174	575.92926
316.000763	549.625305
317.006378	201.650604
317.992615	49.460072
435.051208	1330.090576
435.270874	49.043674
437.050049	614.504578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220494
PEPMASS=571.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZ3451 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2
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INCHIAUX=FJAOGFGHTPYADT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220494
SCANS=9011
39.016685	523.393738
41.03289	1341.796387
55.050488	5508.373535
55.055748	123.133209
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69.076561	907.291992
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83.084579	715.058533
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207.054047	98.910751
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210.054871	258.513702
237.066025	176.129318
238.071411	305.963715
264.054962	81.901627
265.061188	2594.068848
316.992798	3031.038818
317.016144	113.781441
318.990936	3587.986084
342.972015	2099.446777
343.964813	136.427994
344.969604	1856.128906
460.978455	45.772312
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462.407257	45.761406
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463.022766	40650.402344
463.045776	549.908569
463.807861	12.158469
464.073792	56.147564
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555.006042	105.30603
571.132385	196.447495
571.155823	125.287781
573.133911	491.908966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220495
PEPMASS=587.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclinertant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1
INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220495
SCANS=9012
55.049835	179.238464
67.052109	53.592804
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123.043861	95.979294
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131.088791	79.174416
133.101334	3989.918213
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135.040405	81.213013
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357.111389	410.421814
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408.536652	53.057396
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410.090576	4899.758301
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543.196167	2013.986084
544.201965	183.920242
587.205688	27212.695312
587.2323	405.524353
589.400269	63.62463
590.186829	103.927711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220496
PEPMASS=328.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENACTYZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
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INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220496
SCANS=9013
26.336802	21.0
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183.082214	694.030884
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1207.846313	11.0
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1282.876709	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220497
PEPMASS=301.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-Etifoxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1=Nc2c(cc(Cl)cc2)C(C)(c2ccccc2)O1
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INCHIAUX=IBYCYJFUEJQSMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220497
SCANS=9014
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238.043747	507.71225
256.053864	686.779785
259.10437	43.861176
301.112274	60.238121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220498
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
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INCHIAUX=LAMIXXKAWNLXOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220498
SCANS=9015
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133.039444	104.864616
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135.055603	199.805161
297.111176	26.089474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220499
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220499
SCANS=9016
132.042114	78.004974
153.069504	733.129944
181.064774	8794.788086
181.079208	67.429779
334.062927	2407.512939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220500
PEPMASS=575.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mioflazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWXFUOAKGNJSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220500
SCANS=9017
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284.036926	49.121616
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288.029694	52.583397
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300.153656	153.602463
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327.165955	1891.9198
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328.079041	28.553734
328.14151	40.275547
328.174469	25700.376953
328.185608	74.07589
328.196045	220.553253
329.162781	29.747019
329.201202	45.48991
330.174164	169.3414
330.193268	33.029713
341.162109	45.861629
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342.169159	87.533104
342.199585	42.874775
342.208618	27.991684
343.178162	68.767014
343.185883	106.429855
343.199677	129.104767
369.177216	444.335144
370.198822	34.785511
386.203278	1941.217651
530.157532	6712.340332
530.1828	34.316193
531.181213	69.411911
532.154907	4124.619629
532.184998	67.772209
534.134155	39.983871
575.181458	139.507629
576.179382	58.374321
576.185974	34.211353
577.177673	82.766731
578.178284	35.552528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220501
PEPMASS=499.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 55712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O
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INCHIAUX=LMQBMWHHGVZWMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220501
SCANS=9018
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207.028992	1233.368286
207.100586	357.245392
209.083969	117.45507
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233.043701	121.459518
233.087646	35.857632
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245.043777	584.847229
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249.07608	20084.886719
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263.053711	295.003693
287.091644	3099.154053
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305.10257	738.699646
457.185577	11649.498047
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457.230865	41.719193
458.249023	35.777992
458.757538	18.222343
481.184753	44.210243
499.195587	784.13269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220503
PEPMASS=323.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyranocoumarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220503
SCANS=9020
43.01292	158.332367
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252.326691	27.659651
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252.527893	65.13546
252.62616	11.0
252.6436	27.417755
252.688538	12.019352
252.812149	85.737053
253.270645	30.408081
291.101868	1282.111572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220505
PEPMASS=307.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Soquinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2
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INCHIAUX=GMJHUSJLZXFFQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220505
SCANS=9022
39.027	110.0
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204.104004	75.0
223.136017	106.0
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294.703949	11.0
763.685669	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220506
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Promolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1
INCHI=InChI=1S/C16H23NO4/c1-16(2,21-14-6-4-3-5-7-14)15(18)20-13-10-17-8-11-19-12-9-17/h3-7H,8-13H2,1-2H3
INCHIAUX=GMISKEUWHIRDNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220506
SCANS=9023
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207.10144	439.500183
294.16861	239.62085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220507
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENACTYZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
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INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220507
SCANS=9024
42.033264	77.397453
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239.106964	833.481445
310.1828	272.763916
328.186188	128.380081
328.195923	52.261753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220508
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220508
SCANS=9025
153.068558	364.907867
181.065308	4551.0625
334.064087	1096.629395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220509
PEPMASS=501.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritoqualine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
INCHIAUX=IRGJVQIJENCTQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220509
SCANS=9026
44.049606	295.815399
77.040237	86.222885
91.055779	138.25116
121.064796	415.0513
121.087631	34.222363
133.052109	49.536182
133.066315	18.196569
136.05217	45.792816
147.069168	58.909126
161.058701	73.962723
162.09227	63.864883
165.055145	115.90686
177.055511	72.301353
179.070648	963.469482
189.055405	44.447517
189.078308	120.543831
190.063339	59.797241
190.085831	26.035391
191.059311	32.639774
191.071991	150.405548
205.074051	2194.072021
205.083466	81.948013
206.074738	61.852894
218.081497	213.870132
220.083084	60.519783
220.096909	28460.205078
220.114288	124.158836
221.045868	28.856606
252.082153	47.086594
280.116516	47.837936
312.086304	85.787331
335.161926	102.469185
340.084351	83.375656
350.100922	22.450209
350.138489	39.26469
352.11615	65.657028
352.124695	76.808464
354.097412	39.96212
354.136505	33.270275
365.087738	29.597332
366.09967	43.469959
367.103851	138.042038
368.113983	273.677124
378.101776	68.721176
378.132324	31.211847
379.104126	21.392019
382.092865	319.854492
382.164032	17.875002
384.14624	27.670298
392.114319	92.723244
394.091827	581.299866
394.10553	29.249029
394.130981	23.404924
395.138245	26.823076
396.107788	39.926762
397.152069	111.065941
408.106537	131.428452
408.115082	15.575402
408.140503	21.303558
408.150024	36.042046
409.13739	96.4981
411.116943	84.071625
411.132935	1199.883179
411.159424	20.775257
412.104187	108.277634
412.129486	75.266747
412.150574	38.370686
412.178192	16.545135
423.131195	312.855377
424.182159	39.992901
426.115479	47.858772
439.156006	110.425461
440.154022	29.411652
440.170502	998.233704
441.146332	41.590595
452.171356	213.241989
457.238068	22.49239
458.170776	51.991302
483.208466	48.939167
483.215729	102.115768
501.218201	109.097351
501.22406	231.050156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220510
PEPMASS=435.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-6186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1
INCHI=InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
INCHIAUX=FZBAOOQVQXATRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220510
SCANS=9027
51.023243	392.513885
77.038399	2730.371094
77.048332	80.297661
78.033943	4777.183594
78.043961	180.325211
79.042023	169.699554
96.044113	161.3573
102.033478	260.375153
104.049507	35511.207031
104.061798	387.261688
104.352654	10.917422
105.044548	4835.962891
105.490051	17.471272
117.044197	97.486801
120.052895	69.277939
129.045654	153.536621
132.055557	55987.640625
132.068893	378.147614
132.84877	35.353348
132.93396	29.073139
132.969193	37.458065
133.041809	43.190533
133.223907	45.800098
133.474808	24.2733
133.575775	11.542003
152.004181	78.740685
152.014496	673.209839
154.012253	75.643471
180.004883	45.800098
180.0112	101.473518
304.002686	928.43158
305.011169	90.548065
306.002197	186.426514
317.006592	102.252464
318.002655	166.52655
435.055298	697.654846
437.053436	120.510941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220511
PEPMASS=571.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZ3451 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2
INCHI=InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)
INCHIAUX=FJAOGFGHTPYADT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220511
SCANS=9028
41.039455	1257.264648
67.054527	369.208435
69.069946	22504.320312
95.08593	128.067627
107.928246	158.895782
119.07058	183.097137
132.940079	132.044418
134.936951	222.378265
279.081512	64.869041
318.990692	1915.334839
357.99765	72.528893
385.995728	548.434692
387.99472	398.862091
461.023895	17087.683594
462.857178	41.228867
463.022217	23665.845703
465.028717	442.763306
571.129761	242.716873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220512
PEPMASS=587.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclinertant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1
INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220512
SCANS=9029
99.044624	88.859154
107.086578	99.820435
133.102524	114.676048
150.055664	76.753525
150.129333	456.253448
161.094818	90.742966
164.022797	73.549301
164.07222	422.119629
179.037643	649.873596
181.030685	223.176025
203.036453	956.563354
204.030853	91.235916
205.033386	271.25705
368.104065	68.246475
392.080688	2263.989014
410.089844	526.768555
410.109161	243.926025
541.200012	1104.013916
543.19751	483.979675
587.20697	2907.621826
589.203674	922.065369
589.40509	210.401428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220513
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
INCHI=InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)
INCHIAUX=LAMIXXKAWNLXOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220513
SCANS=9030
55.054482	105.604195
65.039185	82.837837
77.039253	50.892765
79.053604	25.041916
80.048645	53.157051
90.034309	24.092642
90.045898	99.610779
91.054222	4618.733887
91.060753	48.980301
91.065765	52.312763
92.049591	118.206108
103.053947	30.246641
105.069443	383.528839
106.02877	35.043015
106.050575	22.816763
107.060234	216.045792
118.041092	67.364861
133.039291	97.726021
133.101639	119.003174
135.055023	235.785294
252.090942	37.593063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220514
PEPMASS=575.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mioflazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C29H30Cl2F2N4O2/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38)
INCHIAUX=VWXFUOAKGNJSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220514
SCANS=9031
42.034153	33.595158
56.049927	104.907936
68.049286	127.257454
69.045494	67.47303
69.056786	31.631966
70.064743	87.527687
80.051208	36.214596
81.044579	45.884823
82.064842	108.391205
83.060066	105.263626
84.080406	79.864021
95.06002	28.816065
96.067558	54.585335
97.076012	7635.092285
97.086021	98.935707
98.072723	74.338158
98.084305	274.21994
109.044815	757.977966
109.087769	12.951476
110.083755	52.4622
123.062149	89.106354
123.091225	28.32464
124.099144	66.022766
125.070679	18.086088
137.108826	64.152039
147.060623	277.97937
149.076111	186.891464
173.990433	36.924938
175.985046	28.020048
203.06868	46.986675
203.99855	34.185089
285.042969	751.106995
285.051941	11.175126
286.058594	48.327919
286.140381	31.07328
287.034943	26.936821
287.041107	619.435425
300.155426	57.578609
327.158691	39.267422
327.167053	392.345123
328.15979	122.619461
328.17511	6384.310059
328.195557	32.342453
328.222473	16.79542
329.168701	160.616669
329.201477	16.698969
341.098206	14.067325
341.113983	15.826542
341.160187	41.481663
341.182831	5480.038574
341.197021	76.449295
341.206421	18.251894
343.081879	12.87396
343.186859	43.362568
369.176605	81.139198
386.204742	518.600647
530.158081	1544.383545
530.182495	20.900974
530.190552	25.234299
530.200134	19.571283
532.156494	1040.87561
532.1745	58.073818
533.155762	110.800728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220515
PEPMASS=499.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 55712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)
INCHIAUX=LMQBMWHHGVZWMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220515
SCANS=9032
43.018269	707.549133
43.054909	165.526932
79.054062	82.056831
91.055527	87.542244
107.049744	227.459045
111.043045	179.296646
121.064842	256.859406
123.042198	82.694122
131.049194	91.534805
135.043762	56.439152
137.058456	348.009644
149.060059	583.133789
151.076416	113.836487
153.055161	95.645035
159.078674	73.871552
165.055084	142.776001
165.090881	171.52977
179.069702	146.885284
191.106827	1862.732178
195.102158	273.381805
205.084885	43.609852
207.027481	168.346695
207.102676	159.073654
209.082413	75.91893
209.117325	108.913353
215.10318	118.226875
220.035126	163.455658
233.043228	52.889019
233.116867	469.365112
249.075714	5732.501953
251.128372	138.609833
261.071991	54.772537
287.092102	646.387817
415.142609	53.8046
457.185516	3300.941895
457.217926	91.396332
499.195892	138.367035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220517
PEPMASS=323.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyranocoumarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220517
SCANS=9034
51.022671	338.904724
53.001793	162.636307
65.038719	1515.915283
73.064835	2613.623291
77.038246	7112.901367
89.038521	279.601501
91.054169	664.475464
93.033279	3145.647461
95.048897	719.735229
101.038826	185.098846
102.047173	87.340576
103.053703	3071.675293
105.07254	174.043884
107.049759	222.875412
111.045059	117.426292
119.04818	120.62751
121.028336	13810.78418
121.039795	202.515259
121.133377	45.942345
129.033707	343.747437
129.070007	402.127594
131.048676	2360.667236
139.037094	189.710541
141.070251	105.363136
143.084396	199.856628
145.027573	260.868805
152.061142	1073.200562
154.077866	173.012802
155.059647	89.076828
155.085434	4913.26416
155.094513	201.486496
157.028961	917.021179
161.098358	131.316193
165.070114	615.148682
167.085632	1752.314209
171.08078	558.317993
173.023315	6355.165039
175.039871	482.089966
177.070465	614.81488
178.077042	1228.886719
181.064255	65.664841
183.080551	4497.690918
191.033173	1019.822388
195.081284	348.503693
205.065872	666.707092
207.078247	137.582748
209.065842	106.981827
210.068512	90.731758
223.074738	1978.936401
233.059814	880.907471
251.056046	137.487839
251.070526	48233.984375
251.089539	249.854889
251.531281	21.540161
251.541443	40.557266
251.914001	16.250067
252.330643	35.755516
252.42894	71.728081
291.100372	613.91272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220518
PEPMASS=345.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyranocoumarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220518
SCANS=9035
273.044098	119.206116
273.052704	1220.244263
345.106995	282.865265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220519
PEPMASS=307.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Soquinolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCN(C=O)C2
INCHI=InChI=1S/C17H26N2O3/c1-17(2,3)18-9-14(21)11-22-16-6-4-5-13-10-19(12-20)8-7-15(13)16/h4-6,12,14,18,21H,7-11H2,1-3H3
INCHIAUX=GMJHUSJLZXFFQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220519
SCANS=9036
39.00956	173.44017
39.961468	51.229431
41.026585	548.564941
43.006058	187.232025
44.038025	313.804413
56.041771	5613.812012
56.051361	75.877563
57.025478	118.953133
57.062248	3968.609375
57.066917	188.301758
58.056881	282.396057
70.059761	132.718399
72.040085	258.636902
74.055573	3668.306641
77.034302	285.126678
79.050873	59.731804
86.056114	349.615387
91.051239	2527.560303
93.066345	422.5383
103.052132	722.092102
105.068588	1156.237427
107.047806	337.840881
115.053024	381.304565
117.069191	297.129608
118.063484	228.898209
119.072273	261.319733
119.08493	278.920898
121.063957	3252.1875
123.079887	14.686813
129.06958	539.980896
130.06424	519.925537
131.049942	365.243805
131.084885	816.047119
133.064407	1848.271118
134.095718	169.183945
135.080322	501.801117
141.07048	243.038132
143.083221	101.158577
144.055542	562.677612
145.052048	319.152985
146.059509	763.153076
147.066589	929.38501
147.071762	49.805698
147.078583	495.269653
149.061279	59.611786
149.096939	107.742302
150.091339	918.928406
152.10585	115.575989
158.096359	809.218994
159.080734	3162.748779
159.85997	21.159489
160.087372	93.365799
162.091232	578.956177
171.079681	138.010742
174.05191	112.380272
174.0896	237.563782
175.061142	267.911713
175.066833	191.374344
176.107101	1440.493042
177.091187	421.833466
178.086792	1426.527832
186.091614	705.215393
188.106888	992.755554
190.086517	506.370728
190.216949	27.794506
204.102081	4264.091797
205.132248	235.842621
206.117615	473.710754
216.102264	6167.062988
216.114349	106.037521
223.144089	5357.943359
233.129639	289.687469
234.11142	441.124451
251.13884	8528.982422
251.163574	99.439835
252.135727	74.465797
307.191315	27.758234
307.201477	132.002029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220520
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Promolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1
INCHI=InChI=1S/C16H23NO4/c1-16(2,21-14-6-4-3-5-7-14)15(18)20-13-10-17-8-11-19-12-9-17/h3-7H,8-13H2,1-2H3
INCHIAUX=GMISKEUWHIRDNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220520
SCANS=9037
39.010788	136.871216
40.019707	73.718704
41.026489	989.319946
42.021778	3100.952148
42.027412	70.685936
42.032387	177.354507
43.042717	311.37674
44.037872	219.595978
45.022842	1099.453979
51.013866	490.37793
55.009666	1185.829712
56.041531	1105.291382
58.057487	609.647217
60.038502	83.312492
68.043816	442.367126
69.028015	756.623108
70.036072	1452.685669
70.059891	13664.422852
70.068916	185.712845
72.039192	172.092331
72.07534	309.245758
73.023521	2864.935791
77.034386	8381.226562
79.05014	461.64798
81.052963	109.877281
84.077515	4706.166992
85.049095	326.053436
86.03315	69.201645
86.056885	1820.137817
86.092636	1246.126831
91.050964	246.59346
94.062721	111.094574
95.046745	4884.937012
96.079025	224.600433
99.041977	20655.205078
99.052536	116.39978
100.073784	14038.244141
100.082603	136.527191
102.089882	106.529724
105.043831	124.695915
107.04744	6709.079102
107.084091	174.741379
107.71859	74.218933
112.074089	168.951141
113.058853	2535.885498
114.066216	12024.78125
114.074226	82.495102
114.090126	47212.140625
114.101715	377.313629
114.168388	45.643948
114.650352	38.08247
115.075584	41.393814
115.086197	212.575623
115.281349	38.703953
115.786682	20.246283
130.08522	196.853302
131.092743	140.946289
132.101959	992.244263
135.079834	7854.97168
135.088364	84.845757
163.073746	146.96167
200.12825	795.472168
201.135681	11859.288086
201.152542	72.857788
207.098145	240.555771
294.168396	125.902885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220521
PEPMASS=501.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tritoqualine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(OC)c4c(cc3CCN1C)OCO4)OC2=O
INCHI=InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
INCHIAUX=IRGJVQIJENCTQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220521
SCANS=9038
94.48365	11.0
202.085022	114.0
205.31514	11.0
208.795486	32.0
219.09108	84.0
220.089951	157.675293
220.096863	652.324707
395.139038	69.0
395.376343	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220522
PEPMASS=435.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-6186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c3cnn(Cc4c5cccnc5n[nH]4)c3ccc2Cl)cc(Cl)c1
INCHI=InChI=1S/C21H12Cl2N6O/c22-13-6-12(9-24)7-14(8-13)30-20-16-10-26-29(19(16)4-3-17(20)23)11-18-15-2-1-5-25-21(15)28-27-18/h1-8,10H,11H2,(H,25,27,28)
INCHIAUX=FZBAOOQVQXATRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220522
SCANS=9039
51.013729	563.564819
77.034393	5129.214844
78.029465	8476.266602
90.029655	113.594933
92.046005	161.2491
96.041725	379.963715
102.034172	162.600922
103.027672	105.749702
104.047798	74545.1875
104.059944	1104.439575
104.343964	84.152374
104.351334	63.095531
104.747566	43.980656
104.991867	25.711008
105.006355	44.903271
105.043129	7717.34375
129.0439	171.616669
130.039261	138.617874
132.004318	108.055641
132.024475	74.095535
132.039993	40.251499
132.05513	125431.304688
132.069199	1501.453491
132.388977	65.462936
132.538239	53.749699
132.736832	12.980654
132.763626	34.652969
132.84581	31.268448
132.92366	21.730354
132.955185	42.268448
133.020737	22.807739
133.033478	57.630077
133.299118	15.442561
133.325974	16.55744
133.342728	40.287792
133.842957	20.885122
134.177505	24.59613
152.013443	1070.576904
154.009674	218.049652
164.013779	495.63678
180.007309	308.108887
304.003784	2064.640381
305.011017	184.171722
305.999664	725.6651
316.004333	916.620605
318.001221	318.681915
435.052734	1966.262329
437.050812	491.410309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220523
PEPMASS=571.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZ3451 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2c1ccc(C(=O)Nc1ccc(C#N)cc1)c2
INCHI=InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)
INCHIAUX=FJAOGFGHTPYADT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220523
SCANS=9040
39.010078	407.50354
41.026215	895.064697
53.029907	33.649349
55.046177	2099.916992
55.051464	74.968605
57.062363	299.919098
59.054066	31.749224
67.04866	160.291183
69.039001	59.748486
69.064522	12512.548828
69.074966	164.553757
69.870209	12.695452
81.066315	30.123957
83.082207	113.396461
90.02948	58.253696
95.083099	51.093922
97.098572	36.854824
105.92897	202.936844
107.925407	19.495831
111.115356	1226.310303
117.04393	540.211792
119.059189	544.718872
120.0439	46.518192
123.078545	49.630756
123.117188	12.727381
125.095917	40.705849
132.938965	412.629883
134.937119	265.859589
145.039932	480.876251
165.07019	41.603825
167.084274	81.438568
179.085205	17.577299
180.070343	59.076424
182.085663	39.076962
208.068146	45.467888
220.09877	10.807767
221.105072	128.145203
225.063354	51.464901
236.057404	41.542686
237.065994	88.529541
238.075592	198.012115
246.10585	33.979343
250.064728	32.78302
251.077713	30.808174
265.061401	1522.336426
274.00238	35.021126
278.075348	38.657177
279.083344	127.994034
315.983185	60.475296
316.980377	54.090866
316.991119	2590.629395
317.023651	16.525249
318.988678	1863.915649
325.018555	22.875851
342.971497	1455.04541
343.015991	22.739435
343.970642	154.823563
343.983917	11.704762
344.967438	1000.173401
345.014282	39.458797
358.000183	120.854935
359.995056	23.186474
360.001678	85.534798
385.993958	598.393372
387.996094	307.369873
460.799469	17.999374
460.987061	137.918335
461.024353	31743.328125
461.049133	351.540558
461.171326	13.745787
461.397247	34.532669
461.661743	10.489557
461.696716	22.51807
461.936951	27.801306
462.500641	19.370411
462.559814	10.47267
462.596985	23.240124
462.891296	19.241686
462.97879	26.571274
463.022705	26825.669922
463.200226	14.494809
463.815643	24.821325
464.310883	18.158112
464.381073	26.591753
465.313538	10.947801
465.665466	33.136589
569.117249	42.845982
571.118835	19.039967
571.13385	649.505615
572.133179	246.45491
573.114929	44.388817
573.340881	10.278813
587.207825	10.765808
614.394409	11.335303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220524
PEPMASS=587.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Meclinertant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc(C(=O)NC3(C(=O)O)C4CC5CC(C4)CC3C5)nn2-c2c3ccc(Cl)cc3ncc2)c(OC)ccc1
INCHI=InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
INCHIAUX=DYLJVOXRWLXDIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220524
SCANS=9041
91.051247	742.099731
93.068085	112.106689
123.043007	97.925728
133.100708	811.008118
137.058075	132.37616
150.127106	1625.299561
154.084747	73.258102
163.018524	559.591309
164.071579	695.199829
165.01532	313.436188
168.068451	115.180962
176.106369	103.744766
179.036133	1032.58667
181.033173	251.910538
203.036835	1743.397705
204.032394	135.465729
205.03331	282.492401
230.028839	77.287643
231.089401	104.053345
243.030945	192.807556
312.134857	80.258102
366.101959	329.418976
380.20343	90.486664
392.07959	4568.262207
393.042694	45.436192
394.094208	589.278259
409.106506	3404.115967
410.089172	971.689087
412.08371	225.637253
541.201233	2472.061279
543.178162	167.834229
543.197754	426.886108
543.20813	186.584778
543.218079	266.835602
587.205322	6697.89502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220525
PEPMASS=328.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BENACTYZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3
INCHIAUX=IVQOFBKHQCTVQV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220525
SCANS=9042
44.0383	3844.983643
44.041798	21.638935
45.022545	1834.382935
45.02766	155.68689
46.054886	243.571259
58.057537	481.957825
70.060341	332.779785
72.076027	8913.307617
72.085823	85.862366
73.023537	6066.648438
73.033958	40.142658
74.091621	2387.589844
77.034325	9043.455078
77.044159	108.386185
86.093323	814.234741
87.064461	240.456345
90.088966	164.101822
95.048019	315.478668
95.059143	53.624557
98.09465	128.042313
100.110184	22138.916016
100.124008	50.672913
101.10601	12.675659
105.031738	28926.238281
105.043343	578.130798
105.855659	24.163748
105.925316	29.758875
116.105751	1446.560669
118.121567	15756.185547
118.130562	163.524567
118.137871	53.531616
118.403923	61.92149
119.945869	22.236917
152.062454	599.256165
165.069351	592.337402
167.085541	4377.461426
183.080276	5775.341309
184.079086	49.60952
239.106537	1585.312378
310.180023	345.815521
310.189209	62.549114
328.191895	166.969177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220527
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-42 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
INCHI=InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)
INCHIAUX=LAMIXXKAWNLXOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220527
SCANS=9044
55.046188	213.169922
65.032967	166.774796
77.033859	61.722214
79.050064	51.191036
80.045609	150.856903
90.043167	216.575317
91.051353	9286.214844
91.060867	44.86525
91.653099	11.160583
92.047401	225.066513
105.067917	509.866425
106.0271	67.807465
106.050858	105.392937
107.058685	207.7603
118.0411	209.58699
133.039566	330.657867
133.100662	293.098145
134.046555	161.43924
135.055099	486.194916
135.060669	31.297228
153.068069	12.342566
193.089188	31.710152
207.093063	32.412304
208.072159	34.681938
234.07901	46.777332
252.088837	63.691399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220528
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RWJ-351647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)c(C(=O)N2CC3COCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H28ClN3O3/c33-29-18-24(34-31(37)27-12-6-5-11-26(27)22-8-2-1-3-9-22)14-15-28(29)32(38)36-20-25-21-39-17-16-35(25)19-23-10-4-7-13-30(23)36/h1-15,18,25H,16-17,19-21H2,(H,34,37)
INCHIAUX=TYWBAYRNYLDJBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220528
SCANS=9045
98.058495	69.254021
118.065468	79.851608
127.053741	62.488464
132.043045	331.960022
144.081436	64.965027
151.054489	52.79813
152.061691	226.750641
153.069977	2357.697998
153.078476	70.514709
153.085968	51.715824
154.005737	198.570419
154.010071	43.47295
154.989548	987.09259
156.986389	119.925346
180.080444	45.529335
180.169632	31.340481
181.003326	32.003071
181.04512	44.167084
181.05043	27.121151
181.064987	37913.3125
181.079407	173.725616
181.084122	29.642887
181.17836	18.810228
181.318848	12.815481
181.552536	19.967241
181.884506	14.318758
181.922211	17.425097
181.998764	11.114285
182.085251	23.446791
182.100281	37.917263
182.127625	15.572315
182.222168	12.254762
182.615356	26.648443
182.673325	14.376894
182.714615	11.723392
201.103348	28.705711
203.117859	89.445587
205.134827	104.032013
231.115311	45.489395
333.992859	18.693439
334.044525	30.79958
334.050354	78.107613
334.062775	12033.969727
334.079376	44.662487
334.087189	28.416845
335.079956	14.922645
335.084473	41.316219
335.095825	18.045597
335.31189	11.461024
336.04834	130.591751
336.060181	4311.913574
336.077271	21.303499
336.543427	10.491914
337.076172	65.095184
337.155426	11.103097
439.115295	16.6546
439.132172	37.190834
440.118561	15.067146
440.128876	12.35023
441.122559	43.463783
538.189148	72.905937
539.193176	25.046022
540.188049	95.583672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220529
PEPMASS=575.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mioflazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCN1CCCC(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C29H30Cl2F2N4O2/c30-24-4-1-5-25(31)28(24)35-27(38)18-36-15-16-37(26(17-36)29(34)39)14-2-3-23(19-6-10-21(32)11-7-19)20-8-12-22(33)13-9-20/h1,4-13,23,26H,2-3,14-18H2,(H2,34,39)(H,35,38)
INCHIAUX=VWXFUOAKGNJSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220529
SCANS=9046
42.021217	69.637856
44.038147	40.940887
56.041691	114.908203
58.057514	52.955315
68.043877	360.266571
69.03904	225.636215
70.059807	256.297424
80.046158	123.795013
81.041138	78.858177
82.048531	100.92823
82.060822	190.677811
82.066719	30.717894
83.057274	266.653625
84.077042	123.55851
94.063652	41.747936
95.058838	48.458416
96.065727	260.73996
97.057556	54.611061
97.073761	20475.072266
97.086037	257.887939
97.366432	14.903409
98.069984	182.753036
98.103889	15.918374
99.090111	989.46521
109.043327	1566.001831
109.052361	39.203312
109.060188	22.922844
109.075684	64.385658
110.083122	245.621841
111.090057	307.992859
123.05925	189.354416
123.090675	60.223732
124.098679	168.093994
124.103752	73.657379
133.042694	45.26757
135.058701	108.744087
137.105728	98.19458
138.11409	87.530304
147.060425	598.799988
149.075562	281.424805
156.113754	27.732502
173.988434	62.802387
203.0672	115.539085
204.001831	34.548435
229.084061	47.97641
243.097336	94.372124
257.023895	60.727215
272.759003	16.22716
284.035797	68.068855
285.042969	2036.733276
285.054321	29.894506
286.030975	19.551044
286.037476	29.561449
286.140015	29.690428
287.040741	1265.338379
287.056763	52.89703
288.049469	32.38987
288.156952	37.062515
300.153442	28.248621
300.158539	84.642006
301.154388	29.598373
303.166473	35.459549
313.144653	19.514818
313.15451	11.583183
326.62561	15.949794
327.167694	940.916565
327.176361	51.125164
328.050323	15.942331
328.120361	11.211871
328.128296	43.699322
328.145233	23.207039
328.157593	61.952141
328.174408	13541.886719
328.188751	118.4683
328.196655	84.623848
328.789276	22.215137
328.880402	14.938876
329.125427	34.68737
329.164948	93.393791
329.190948	48.601192
329.195923	56.473854
329.265808	15.212088
329.296387	10.661242
329.336792	14.047888
329.734375	19.644566
329.887573	15.534148
330.188629	32.705429
330.828674	14.232859
341.159393	39.926525
341.182129	12372.670898
341.197693	50.535301
341.202789	65.306084
341.214233	13.724336
342.169067	21.000418
342.180725	46.032001
342.200134	47.483742
342.504303	25.734491
343.19519	104.36454
343.200562	41.111347
343.87912	10.436737
343.898987	10.912886
369.16864	59.052624
369.180359	208.566452
386.203369	962.168823
387.199371	13.60177
530.102295	12.662405
530.151245	40.743793
530.157043	3365.638916
530.190063	13.622088
531.166748	23.546011
531.193726	30.470175
532.136169	103.947388
532.155396	2557.611572
534.141663	41.675327
575.174805	28.442125
576.191772	25.391855
577.173035	63.398514
577.180359	57.79377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220531
PEPMASS=499.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fpl 55712 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCC(O)COc2c(CCC)c3c(cc2)c(=O)cc(C(=O)O)o3)ccc(C(C)=O)c1O
INCHI=InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)
INCHIAUX=LMQBMWHHGVZWMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220531
SCANS=9048
43.006275	1217.015625
59.038914	86.938278
68.991493	96.44912
91.051971	84.235916
107.047997	495.4534
109.099579	40.196522
111.042427	337.871338
121.064262	731.246033
123.043633	152.948074
131.048035	161.555679
137.05986	482.11557
147.044083	374.290985
147.080154	53.431339
149.05954	1445.907715
151.075363	134.867355
153.089325	90.344429
163.075104	44.539566
165.053467	53.417934
177.093765	230.918732
179.068359	176.504349
189.090851	170.550735
191.106277	2608.569092
192.042908	247.962891
193.087006	150.161575
195.101868	257.380005
205.084747	153.688263
207.030197	449.70459
207.100037	113.923607
209.078339	162.65979
219.030212	137.573517
233.084503	91.271988
233.117249	898.071716
249.075302	9239.410156
251.127365	331.717773
263.052429	170.696091
287.091919	1608.724609
305.102356	507.301361
457.18512	5536.974121
499.19574	665.062927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220532
PEPMASS=323.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyranocoumarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220532
SCANS=9049
51.013794	640.084656
65.03273	3358.901367
65.039719	61.848267
65.517273	39.746269
73.059952	3335.253906
77.034309	8214.004883
79.050102	350.196564
89.037476	432.251373
91.051331	902.723938
91.062698	42.853241
93.030945	5134.753418
93.046524	55.917896
95.046829	770.27124
101.035934	216.452759
102.044746	283.80603
103.052658	5931.574707
103.062149	53.014919
105.032913	516.087097
105.043205	396.313416
105.067833	216.808395
115.054619	209.282547
116.055244	97.355728
117.032555	172.077133
118.039558	103.649246
121.027473	20421.396484
121.038307	256.711456
122.043228	55.273624
122.102882	52.843296
122.146278	21.248756
128.061874	334.268738
129.033508	827.599609
129.04303	318.422913
129.069565	490.915527
131.048248	3595.428467
143.086319	131.751236
145.02887	837.85083
149.023376	138.328339
152.062012	404.475189
153.070129	997.596313
155.085587	6655.706543
155.096756	181.171631
156.05658	201.955154
156.171997	37.644272
157.028702	1583.120728
165.069794	941.555664
167.085754	1678.298584
171.079559	794.671692
173.023376	9326.177734
177.069061	467.605438
178.077316	1355.323486
183.080658	5748.227539
183.093323	185.57962
183.101028	54.223888
191.034317	910.918091
195.079453	350.704041
205.064697	786.420288
207.080597	349.482666
213.053558	134.447784
223.07486	3289.739502
224.072525	85.654221
233.05928	990.179749
249.053207	143.815903
250.862076	122.375618
251.03125	84.756218
251.070831	74228.945312
251.089523	884.727478
251.530548	24.985079
251.922897	18.009947
252.5047	17.243784
252.556488	15.883081
253.691864	34.853241
291.100006	712.912109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220533
PEPMASS=345.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyranocoumarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O
INCHI=InChI=1S/C20H18O4/c1-20(22-2)12-15(13-8-4-3-5-9-13)17-18(24-20)14-10-6-7-11-16(14)23-19(17)21/h3-11,15H,12H2,1-2H3
INCHIAUX=ZGFASEKBKWVCGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220533
SCANS=9050
77.033379	119.205353
273.052124	1755.487061
345.110992	738.090698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220534
PEPMASS=275.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-Methoxy-N,N-diisopropyltryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C
INCHI=InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
INCHIAUX=DNBPMBJFRRVTSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220534
SCANS=9051
39.017281	152.795654
41.032661	479.851685
43.048531	1067.36731
43.054153	50.375389
60.077763	184.98703
65.035027	65.32122
65.838196	48.14677
72.078255	9681.46582
72.087936	68.107414
73.116356	15.409416
77.037758	283.518555
78.04425	495.249634
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102.12709	1349.716553
103.052605	102.62809
104.049622	221.147995
104.061142	645.86615
104.072006	54.491917
105.056213	1583.47644
105.068893	67.291931
106.040092	68.68174
107.048935	334.090576
108.056892	279.907837
114.098206	21.705233
114.11412	48.852955
114.12722	24676.046875
114.141838	166.611526
114.266853	22.296062
115.012917	29.612293
115.053513	4015.930176
115.31691	11.024421
115.993095	15.783512
116.048622	612.904602
117.068947	1616.171143
117.224998	16.444277
118.057053	120.888458
119.048416	113.426727
119.083618	163.010788
121.063721	332.612183
127.054115	271.168274
128.048431	133.876648
128.062134	217.053375
128.1427	103.990639
129.057327	69.255722
129.068909	234.028015
130.052704	94.584793
130.064514	13442.900391
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131.031082	55.184582
131.049133	248.808426
131.062057	72.741295
131.07251	26158.478516
131.084305	331.824432
131.901459	31.184246
131.96817	34.315399
131.995026	22.896128
132.044357	601.714783
132.056168	1150.53772
132.682846	39.603733
140.048462	137.095642
141.057098	33.714378
142.064636	2719.724609
143.072754	14259.188477
143.088608	46.2402
144.046432	38.05891
145.065277	295.92038
145.806808	34.949711
146.060074	68.45694
146.097336	270.087402
147.067108	471.691193
147.079803	1085.292847
147.099228	26.858776
148.076004	628.642822
155.05896	65.843506
156.081543	62.49894
158.05899	1091.588379
159.016983	85.271362
159.067993	24825.052734
159.083038	173.928116
160.083481	70.36026
160.345978	21.66255
160.798096	43.540665
162.090622	112.883171
169.855576	44.089027
172.075302	73.160347
173.084198	710.390686
174.067352	31.74511
174.074921	104.864502
174.091446	71822.492188
174.106903	614.898438
174.473099	41.915562
174.481094	64.613091
174.756287	19.430511
174.795746	26.258583
174.915894	29.396852
174.950531	32.432053
174.986832	34.517414
175.245621	20.240568
175.588791	20.727406
176.002243	19.032242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220535
PEPMASS=304.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorambucil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
INCHI=InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
INCHIAUX=JCKYGMPEJWAADB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220535
SCANS=9052
43.012901	462.947968
45.027866	156.475647
62.996349	1236.950928
63.004765	93.838577
77.036125	360.972168
87.041946	283.048553
89.036758	224.326462
90.044548	354.429718
91.053001	1569.295288
92.060493	429.063812
104.0485	2609.87207
104.060982	137.111603
104.070259	75.709991
105.069931	346.079041
106.064316	4498.540527
107.047646	49.616474
115.053291	321.535156
117.057335	250.251328
117.069572	492.566803
118.064514	13332.814453
118.076752	967.509888
119.071953	17602.205078
119.084427	457.843597
119.24173	31.360422
119.963158	47.525467
128.061386	708.239075
129.069641	2760.828125
130.063919	566.333679
131.072311	1111.880005
132.080246	6789.108398
132.090485	268.877533
134.095428	100.925964
140.024109	224.975784
144.080902	1383.379028
146.072937	492.091003
146.096451	3229.66626
156.060165	64.990257
156.080841	3077.651367
158.096207	139.639572
162.092484	49.616474
168.057022	48273.320312
168.072311	446.064728
168.987457	31.117729
169.089279	180.650421
170.05397	2478.116455
170.099686	116.424713
170.347427	17.969664
174.091492	8178.144531
179.093155	140.330078
181.065109	1415.007568
187.099762	339.133606
192.088486	84.559418
192.10173	49761.484375
192.117569	437.718323
195.081284	220.585037
202.022247	107.161423
205.065155	419.146667
205.108566	180.656555
206.074005	869.443787
206.116821	197.787643
208.090118	199.521851
217.044174	88.74395
222.066666	168.256058
223.074875	361.368103
224.083145	1527.799194
230.048172	432.581329
232.089096	145.006119
240.079285	223.083771
241.086014	26870.646484
241.105255	39.013359
242.105911	47.548569
242.719955	18.134706
243.49379	12.760924
244.063751	98.925964
250.099258	537.142883
268.109985	213.344559
286.076294	574.171021
304.07193	211.916718
304.087006	5507.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220536
PEPMASS=328.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220536
SCANS=9053
39.017391	69.771393
41.033424	214.289886
55.014038	132.829361
55.053082	146.54184
56.045959	167.65744
65.035492	94.694611
67.05085	193.349457
79.055702	56.78746
80.047737	374.806519
81.068214	300.518738
84.078896	232.14798
89.036537	79.362083
91.053375	222.194427
94.028282	92.910858
94.063179	205.878403
96.079895	283.538696
106.064682	144.037888
108.080162	84.605644
115.054283	347.968201
117.055298	194.718781
117.068298	362.768341
120.080345	394.019043
123.043594	206.586578
128.050323	89.427612
128.05957	167.205048
129.067352	277.274292
131.049561	201.387573
133.06424	61.227402
136.075104	164.775421
137.061035	78.466591
141.068832	306.211823
143.050079	82.080681
143.071564	96.289566
143.083893	30.590364
144.057343	284.56311
147.041046	108.281128
153.069794	357.795898
155.083435	210.670105
156.054916	59.952484
157.064392	232.024536
158.09697	310.381622
159.044327	197.431305
159.080307	53.357807
161.060303	961.252991
163.09552	44.91201
165.069412	374.661072
167.086258	101.287025
169.065002	241.433594
169.087753	129.969696
171.045273	106.166603
173.059723	710.917725
180.091003	66.739006
181.064072	463.73288
183.078201	64.402809
184.051849	166.602158
184.074112	38.803986
185.059662	776.015442
185.088562	46.323864
186.091782	646.212219
193.086136	61.203869
196.075577	127.189758
197.059723	78.657707
198.066254	121.336563
199.074036	467.522186
199.097366	21.874437
201.091309	67.288498
208.075439	59.142582
208.096817	26.455103
209.059296	39.384907
209.096191	122.449661
210.065781	42.620331
211.062698	114.302055
211.075317	166.676529
211.102798	33.525326
212.070419	1655.760376
213.065918	107.524628
213.092545	200.607849
214.08609	407.841095
220.06897	49.962193
223.098251	76.182068
224.069839	56.161835
224.083954	109.540756
225.09108	242.524887
225.107834	55.607059
225.116577	65.429276
226.085419	115.731293
226.098633	49.788921
227.069748	760.151367
227.091568	269.619507
227.107697	156.05835
235.07756	54.81583
237.087418	79.050621
240.063675	74.630219
240.102524	84.566025
241.07579	105.862137
241.100922	53.257614
241.112717	168.575745
247.099899	49.346264
250.124222	97.14653
251.093185	141.338013
253.109833	4344.07373
254.083618	104.616875
254.151932	73.730911
255.122528	141.492599
263.092133	47.076008
264.101624	251.860168
264.13327	56.722668
268.096161	201.956314
268.132629	3017.073975
269.104919	1544.62146
270.099884	113.488037
274.121399	135.431427
280.096222	72.396576
282.148224	312.328156
292.132507	434.214111
310.143463	15989.541992
311.167542	79.82859
311.176727	36.81916
328.152985	1549.003784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220537
PEPMASS=432.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR121566A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
INCHI=InChI=1S/C20H25N5O4S/c21-19(22)14-3-1-13(2-4-14)16-12-30-20(23-16)25(10-7-17(26)27)15-5-8-24(9-6-15)11-18(28)29/h1-4,12,15H,5-11H2,(H3,21,22)(H,26,27)(H,28,29)
INCHIAUX=LYIQNVKSTSEEEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220537
SCANS=9054
42.028687	231.270813
44.042892	224.576706
44.046917	71.577713
53.034149	87.331833
55.014183	75.187599
55.050468	1843.021484
55.060196	13.882883
56.044949	143.464493
58.024902	29.349653
60.040756	822.031006
68.046959	652.781372
69.066788	283.886505
70.062492	390.228394
79.01918	17.26355
82.063385	174.175446
83.071533	1188.005615
84.079124	129.793442
85.06356	331.92865
86.058228	76.636375
86.093811	36.169964
88.037827	2833.513184
88.045731	78.074821
94.062996	171.745834
96.079811	2429.776367
96.088882	67.88269
98.095314	586.494812
114.054703	523.062866
114.090813	856.811646
124.075256	318.25647
140.071274	174.273895
142.085953	4312.657227
142.09491	35.059307
189.049667	73.151505
202.04306	130.799377
204.058792	25.609091
214.037064	24.97294
214.046646	47.657467
219.069244	194.586823
231.070236	157.362976
274.066162	62.231705
275.065735	119.358345
291.09079	5071.950684
291.101715	147.463074
291.114838	27.351065
292.086731	116.208977
316.160889	68.722198
343.121368	214.482193
357.134613	78.955757
360.151123	197.029755
374.165619	245.309357
376.15799	67.033951
388.1828	91.166275
415.144379	178.734024
432.170624	2257.403076
433.169647	107.723946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220538
PEPMASS=353.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Posatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220538
SCANS=9055
22.663744	140.0
22.967009	87.0
29.075756	97.0
29.521416	104.0
30.207476	135.0
30.669512	99.0
32.670219	140.0
32.787968	122.0
36.485252	144.0
37.423092	109.0
40.621754	135.0
41.031303	103.0
43.048523	679.0
44.044147	1237.0
44.047318	102.0
44.290581	86.0
44.535561	90.0
45.139359	79.0
46.021759	103.0
46.34737	98.0
46.743919	82.0
49.269947	92.0
49.457577	107.0
51.103855	102.0
52.104778	145.0
53.034149	127.0
53.680153	85.0
54.687271	81.0
55.014198	7181.0
55.020008	173.0
55.050209	367.0
56.045429	95.0
56.053661	115.0
56.640869	100.0
56.897697	116.0
57.759975	113.0
59.228027	147.0
62.95628	145.0
63.174576	112.0
64.237732	103.0
67.758102	116.0
68.047295	254.0
69.029091	342.62265
69.067482	578.875
69.622276	80.0
69.93718	89.0
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70.063011	125644.0
70.072563	2955.463623
70.305466	352.0
70.309937	185.21608
70.519241	119.85714
71.058342	550.0
71.221924	114.0
77.0131	142.0
78.524284	105.0
80.048744	117.0
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85.591248	137.0
86.076912	214.053894
86.094795	29844.0
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87.112106	84.0
87.132629	134.0
97.972786	97.0
98.006798	148.0
98.058762	34687.0
98.064529	121.0
98.226357	80.0
101.539955	106.0
110.060165	341.0
111.092506	100.0
114.053726	117.0
114.517151	142.0
115.085815	36254.0
115.857132	82.0
124.075615	97.0
126.0569	92.0
127.087067	202.0
143.081863	740.0
155.078522	222.0
183.146194	80.0
193.130386	95.0
194.120407	108.0
211.144028	11438.0
228.168076	209.0
228.175186	88.0
230.158096	126.0
238.575638	157.0
239.137924	580.0
240.145355	89.0
245.160721	92.0
290.189056	97.0
754.280823	99.0
831.939453	119.0
938.043518	152.0
984.784363	106.0
985.528442	85.0
1005.741943	109.0
1070.627441	141.0
1109.143433	127.0
1121.316162	165.0
1160.446777	84.0
1209.690308	118.0
1217.458984	114.0
1240.615479	160.0
1279.21106	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220539
PEPMASS=375.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Posatirelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220539
SCANS=9056
102.811653	67.0
120.046516	94.0
137.067078	138.0
166.058807	128.0
203.101913	78.0
233.122498	123.0
237.054596	80.0
250.153397	124.0
260.140259	72.0
357.188965	127.0
374.789734	33.0
374.902252	66.0
375.200409	7365.791504
375.221649	77.0
376.247589	84.0
376.460876	12.0
377.009613	12.0
377.439728	35.0
377.793762	25.0
378.163239	28.0
378.884369	28.0
538.311646	20.0
784.578979	11.0
1073.872437	11.0
1117.391235	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220541
PEPMASS=385.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHTHALYLSULFACETAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220541
SCANS=9058
43.011902	53.876488
85.026917	29.45808
171.11821	28.468681
237.029068	173.893845
237.038193	44.78598
383.197998	16.742096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220542
PEPMASS=380.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etomidoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
INCHI=InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3
INCHIAUX=ITIONVBQFUNVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220542
SCANS=9059
39.016197	398.730042
41.032925	968.378357
42.02816	3090.055176
44.043999	829.106873
44.048851	141.227127
54.029732	727.231018
55.025139	61.874111
55.05024	1782.373535
56.040802	233.984787
56.045628	2479.462891
58.061417	1259.317871
58.065998	31.666199
65.035667	179.517746
67.039177	163.080002
67.050995	725.925049
68.046211	460.26532
69.054443	1035.737427
69.067184	3649.160156
77.036903	1091.513062
80.047417	363.941803
81.056236	269.023499
81.067963	221.370743
82.051643	27.862495
82.063339	10970.415039
82.077049	35.376423
82.982353	54.787567
83.009201	38.112175
83.059181	122.05191
83.083069	296.425903
84.078659	4654.927246
91.052803	1515.879395
93.067932	547.648132
94.063454	521.972473
95.072296	1233.713135
96.073044	37.982723
96.079628	2845.237793
98.095207	21819.546875
98.107079	215.306549
104.048325	2165.207275
105.036446	97.814178
105.070251	57.798977
106.063995	53.573231
108.080017	615.846985
110.080826	69.799431
110.095482	32020.126953
110.10762	220.484802
110.113823	110.76841
110.795135	20.773232
111.099609	152.374512
111.147141	21.349239
111.988434	102.827553
112.090134	50.9762
112.099297	190.494202
112.111366	90319.109375
112.1241	1585.424438
112.710495	29.68329
112.813004	35.088654
113.095871	98.412048
113.310867	24.556114
115.053215	284.20694
116.05027	102.507996
117.055435	109.241066
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174.05423	256.858063
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222.091309	120.038315
234.09227	914.069275
250.085464	331.519562
252.101913	5222.845215
252.130646	67.382515
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281.128418	214.091644
307.144501	943.649719
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333.160065	38.790306
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335.176025	87939.210938
335.197144	2790.749756
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336.600983	62.68417
336.65094	32.823936
336.805023	23.988695
336.846375	31.593853
337.171875	55.373989
337.912628	44.852757
338.037628	32.888599
380.233276	4554.705566
380.256561	108.661705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220543
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALDOSTERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12
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INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220543
SCANS=9060
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241.157471	285.707001
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255.138687	48.949272
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257.153015	196.999634
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261.163574	67.404846
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279.172668	236.523148
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315.195465	1376.658813
325.17923	497.687439
343.188721	1923.37207
343.209686	67.749847
361.200592	306.834412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220544
PEPMASS=295.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adosopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1
INCHI=InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)
INCHIAUX=KLSKLNWJEDXFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220544
SCANS=9061
43.011982	1189.719849
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253.110535	65.170242
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277.094543	68.007927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220545
PEPMASS=437.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1
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INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220545
SCANS=9062
35.99062	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220546
PEPMASS=415.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141887-34-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1
INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220546
SCANS=9063
78.037033	105.617409
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205.076996	271.509705
206.082947	751.768738
207.091827	5168.241211
235.098145	766.142151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220547
PEPMASS=301.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testolactone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2
INCHI=InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3
INCHIAUX=BPEWUONYVDABNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220547
SCANS=9064
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265.156342	107.999718
265.163971	97.537781
283.17041	114.948799
301.178955	76.635246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220548
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-823778 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
INCHI=InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
INCHIAUX=PTIFVLOBVCIMKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220548
SCANS=9065
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328.121155	271.214325
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220551
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220551
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220552
PEPMASS=312.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHIAUX=OBAICMYWONZOSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220552
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END IONS

BEGIN IONS
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220553
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220554
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=XZFRIPGNUQRGPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220554
SCANS=9071
119.082893	89.701279
133.10228	74.348511
373.235992	1121.299072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220555
PEPMASS=399.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS030502794 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AAPZMQVULRVUEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220555
SCANS=9072
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215.105911	87.720161
219.115936	118.128563
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233.093567	100.653938
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237.127808	1987.092041
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251.154327	85.532295
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259.11026	82.212067
261.126373	255.617218
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273.126312	123.196426
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277.157745	420.574005
279.137939	154.078827
279.172943	957.239441
285.165009	115.318779
288.149933	290.825256
293.157043	92.160011
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297.185181	95.543129
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309.183655	204.855865
311.162048	88.324768
321.184265	431.173798
322.192963	126.420296
339.193604	163.206543
399.218384	366.787659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220556
PEPMASS=351.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carboprostacyclin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21
INCHI=InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)
INCHIAUX=XZFRIPGNUQRGPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220556
SCANS=9073
95.049309	113.403481
95.08416	209.931213
105.069916	117.420883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220557
PEPMASS=443.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-33628 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C
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INCHIAUX=YNWTZVKFWBTFFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220557
SCANS=9074
43.012524	1177.092041
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300.153656	57.188179
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325.151398	119.282852
329.157196	182.038437
343.166107	305.882935
345.182495	270.810181
383.197968	63.384014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220558
PEPMASS=267.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DURULFYMVIFBIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220558
SCANS=9075
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225.12384	1057.255493
267.169495	1495.890747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220559
PEPMASS=432.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR121566A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
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INCHIAUX=LYIQNVKSTSEEEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220559
SCANS=9076
55.054295	78.134834
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142.084885	499.72998
291.091034	788.725647
432.16864	132.393814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220560
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNBPMBJFRRVTSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220560
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174.091415	41776.222656
174.106323	294.597076
175.080917	48.594059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220561
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etomidoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
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INCHIAUX=ITIONVBQFUNVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220561
SCANS=9078
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252.101715	1785.125488
252.121201	41.536751
307.143341	332.03183
335.175293	26986.380859
335.197021	210.92041
336.292358	19.127449
336.599701	21.461786
336.753326	10.757221
340.629395	17.395563
380.232819	1280.202148
380.268951	48.446339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220562
PEPMASS=312.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C17H17N3O3/c1-21-14-8-4-12(5-9-14)16-18-17(23-3)19-20(16)13-6-10-15(22-2)11-7-13/h4-11H,1-3H3
INCHIAUX=OBAICMYWONZOSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220562
SCANS=9079
44.013184	70.757515
51.022675	24.634403
52.030933	52.421787
58.028793	309.627899
63.022541	70.298912
64.030388	37.194607
65.039093	224.178802
66.033394	35.079918
77.038589	722.520264
78.033813	676.610657
78.048271	58.453049
79.054558	165.000458
80.013138	491.794891
80.048302	75.816551
82.051071	27.932756
90.033646	192.403122
91.041382	443.814636
92.025513	249.403748
93.044212	152.395218
93.058067	181.159164
95.048653	474.264252
95.052124	37.877655
103.04155	282.422516
104.03669	24.373741
105.032684	40.388386
105.04409	69.3946
105.056976	86.924774
105.069389	26.930105
106.02829	568.401428
106.052673	26.191933
107.011139	36.921528
107.049225	238.038528
107.059631	112.602226
108.067825	53.305866
109.066635	27.502089
110.047325	58.436005
115.054451	35.641457
118.028236	56.273956
119.036659	807.265991
119.048203	47.879166
119.059837	119.395302
121.039406	1365.664429
121.0522	693.29071
121.065598	99.766579
122.059975	3617.980957
122.069931	61.687767
123.019394	41.063988
125.059158	89.716362
128.057953	25.898581
133.039307	88.478539
133.052322	1763.301025
133.058975	45.150234
134.024399	166.230179
134.059845	7198.586914
134.072357	78.683258
135.044281	49.612553
135.055664	299.622986
135.067017	85.960709
136.055939	34.822357
136.075134	161.934174
142.063599	43.389347
147.054947	111.093498
148.076843	70.31041
149.034348	1684.976074
149.046616	607.119141
150.041046	39.027142
153.070084	30.880238
159.055847	98.582031
162.054001	51.67292
163.05246	81.262817
164.057831	1887.939819
164.072174	44.093552
168.067963	47.761387
169.065308	24.123245
169.074493	209.807419
171.055817	27.487761
171.073303	38.494545
179.08168	111.94149
181.069031	41.118858
182.060318	56.160202
183.068787	25.011818
183.09079	67.598953
184.089676	58.500858
194.0616	49.460026
195.081375	27.60199
196.061737	32.605312
196.08876	31.967688
197.064651	44.554848
197.070496	194.719788
197.080154	82.682587
198.067245	32.782993
199.08754	25.808983
200.083618	25.975807
209.067581	49.799892
211.086731	395.773773
212.083954	36.569771
212.093765	706.633057
225.065384	71.398392
225.078018	52.001842
225.087372	28.755949
225.10228	129.941498
226.099319	52.055126
226.11087	171.103638
227.100418	52.603691
228.075821	33.436501
237.081512	98.012131
237.09021	44.538948
238.089813	61.595654
238.113052	38.185055
239.081253	841.992737
239.089981	78.199661
240.088791	1347.036865
252.10202	192.392883
252.106873	45.452568
253.099167	83.218445
254.086044	84.630463
254.092545	197.943665
254.105011	769.439697
255.106476	121.787476
255.1129	773.333801
265.082672	164.065994
266.095978	62.432426
268.1073	790.641602
268.114838	35.149673
269.106964	27.81855
269.127319	165.146484
270.120972	32.984364
280.110626	145.572876
282.087219	919.841309
284.139587	27.232788
296.099976	136.669144
297.110748	2403.064453
312.108185	28.866623
312.120941	61.359688
312.133911	15663.504883
312.154144	75.041489
313.121338	28.708393
313.157959	39.345562
314.132721	53.393955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220563
PEPMASS=304.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorambucil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
INCHI=InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
INCHIAUX=JCKYGMPEJWAADB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220563
SCANS=9080
62.999832	298.417023
91.051834	132.559982
91.0588	115.725685
104.049339	460.696869
106.064873	1054.066162
117.058472	141.228882
118.065292	2802.919434
119.081795	338.6633
128.06192	142.325577
129.070496	552.942261
130.062683	118.422829
132.081116	1543.624146
143.075714	122.417007
144.080383	229.039902
146.096146	302.64267
156.081757	577.673584
168.057373	10379.152344
170.053696	686.535889
174.091644	1729.753784
181.065567	454.673859
192.101913	10498.873047
196.088013	181.925461
224.085815	271.157898
241.085846	5869.095703
243.08139	474.334747
250.098541	214.988922
304.086456	1495.775513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220564
PEPMASS=328.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220564
SCANS=9081
39.023872	427.546997
41.039486	317.027527
43.018578	104.98526
54.033562	50.230606
55.018101	598.648682
56.049389	272.812836
67.055061	275.911652
68.049683	302.895386
70.065491	358.060913
79.042099	141.55365
80.049332	419.077057
81.072464	242.102356
84.081627	350.417236
91.052101	214.667633
93.071548	172.26442
94.06543	210.001602
96.080917	841.931091
103.054367	293.190277
105.070175	314.536713
106.065239	86.466156
115.054459	812.865173
117.055382	179.436646
117.070732	204.064713
120.08062	441.463287
128.060318	692.063416
131.050171	339.991821
139.05191	95.237686
141.070206	190.400146
143.084595	194.525803
144.05455	171.525024
146.059586	977.819763
147.042282	389.200714
148.076508	180.23851
153.070419	737.304871
157.064301	809.617676
158.097519	311.114502
159.081909	99.943504
161.059418	2265.812256
165.068665	175.107452
167.086914	73.182693
168.079132	435.864471
169.064774	288.176422
171.079178	71.519829
173.059372	988.538635
179.083008	146.003662
181.065277	747.932678
184.051392	206.116028
185.047562	22.801743
185.058746	604.698486
186.090881	482.571442
188.078583	151.702072
188.106873	336.193665
195.0802	285.541748
197.060745	561.405457
198.090424	235.556854
199.076279	1131.210938
205.101303	65.726097
210.082367	136.339966
211.07518	425.287384
212.070755	2288.99585
212.085159	30.274137
213.080521	143.45018
214.086411	713.201416
224.072174	91.184784
224.086899	53.089706
224.110458	99.192818
225.054749	62.814991
226.061279	97.142601
226.085022	582.876953
227.069839	958.46814
235.073822	287.97287
239.087997	68.959595
240.101288	538.635498
250.11911	339.180634
250.974091	17.609488
251.093674	528.14917
253.108612	6646.45459
254.081619	133.217636
255.101212	151.405762
265.103607	104.203209
267.124481	15.701058
268.098907	159.193924
268.132812	5876.874512
268.148254	18.101763
269.103943	3095.713135
269.123993	111.390182
274.118683	70.023949
282.11319	143.968719
292.134399	482.75766
310.075897	36.027557
310.142792	24549.058594
311.137177	11.067147
312.014526	39.527821
312.161591	28.855734
328.143677	18.931087
328.154053	2190.296631
329.154602	17.363218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220566
PEPMASS=353.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Posatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220566
SCANS=9083
43.055656	121.784157
44.049759	418.965515
55.018208	1725.176514
55.05455	364.99884
69.034683	87.655891
69.070457	152.964447
70.037109	23.838873
70.065392	28852.15625
70.074806	308.651764
70.561996	27.755194
86.096283	7826.615234
98.059937	8776.802734
98.875748	12.447433
99.057121	58.694302
115.086586	8891.725586
143.082031	382.990387
211.143524	3855.164551
228.175262	59.343884
239.133926	60.392899
239.140808	116.077232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220567
PEPMASS=375.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Posatirelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220567
SCANS=9084
137.068634	102.878983
233.127014	82.813789
375.199554	2801.617432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220568
PEPMASS=385.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHTHALYLSULFACETAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220568
SCANS=9085
58.959637	76.566696
83.04969	52.442509
136.973404	274.814331
153.087082	68.260452
227.05983	55.111126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220569
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALDOSTERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12
INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3
INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220569
SCANS=9086
43.018578	44.091919
55.054829	114.380463
67.053986	189.432037
69.071228	41.585964
77.04158	57.701416
79.054405	176.608948
81.070038	239.926407
83.050072	188.984009
91.054214	343.66748
93.070061	122.945808
95.048462	31.899281
95.08519	157.215561
97.064598	484.194
105.069778	170.873718
107.085106	130.862411
109.064781	448.794312
115.055107	19.428444
117.069267	125.168907
119.086121	110.072166
121.064926	191.140869
123.080109	156.932999
128.062332	169.376495
131.086014	179.704376
133.064163	21.591497
135.080032	34.569675
141.068512	75.62011
143.085144	230.65361
145.100525	142.700745
147.080032	72.29895
147.116043	44.147537
152.063156	37.134628
155.086365	16.13246
157.09874	99.11499
159.118347	44.702812
163.11142	100.046425
169.1008	148.81189
171.116913	50.797237
173.095596	76.175575
173.131668	67.883575
175.112167	72.238449
179.083817	27.86754
181.09993	56.84729
183.115433	32.342251
185.092972	33.268757
191.106918	29.539616
193.100113	28.192884
195.115417	53.565445
197.136032	33.631313
201.122543	54.26577
201.130539	71.748993
203.141312	20.96986
205.101349	38.816925
209.133987	33.783123
211.109238	51.955692
219.139481	28.089781
223.109894	67.903236
227.143341	11.603077
233.12941	35.389095
237.126633	51.284122
239.144913	91.168999
239.179489	18.860279
251.13797	32.220722
251.177185	51.433079
253.15918	47.995033
255.174011	124.624916
257.152496	25.507763
263.142914	36.920589
265.15332	70.866112
267.12912	29.700207
269.187347	22.253735
279.170898	113.709953
281.154236	162.610214
289.157074	31.41267
297.185608	127.352264
299.16217	221.117889
299.170776	21.20507
301.177338	29.220085
307.164368	74.624397
307.17334	48.888756
315.196014	471.924957
325.172394	28.749453
325.180084	320.941376
343.175446	58.022835
343.19101	688.706299
344.201202	43.290829
361.183685	11.053355
361.201294	107.568222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220570
PEPMASS=295.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adosopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1
INCHI=InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)
INCHIAUX=KLSKLNWJEDXFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220570
SCANS=9087
43.01844	401.072876
65.039024	273.058594
75.021736	133.713318
77.038933	864.172974
79.054985	285.023193
90.033653	97.838928
91.053337	264.653351
92.049232	1986.114014
104.048584	48.609562
106.065437	633.838623
116.049324	260.021606
120.044624	2821.93457
129.044891	81.581749
132.045746	221.522049
132.067535	57.46077
134.060181	1296.655884
146.023422	676.958008
148.039139	588.5224
152.062805	76.881355
162.054825	338.148865
167.072144	134.75885
175.048523	73.007965
180.080673	477.787292
182.083191	79.884613
190.064713	293.43396
192.080688	65.506012
194.085449	176.234268
196.075836	52.219868
207.090378	200.545532
208.077667	71.870941
209.106888	326.755981
210.079391	75.272858
217.075653	271.143158
218.057083	228.117294
218.064072	62.929451
222.051453	97.773727
223.085312	486.172363
224.069641	92.205833
235.086288	2373.804199
238.070023	235.47496
253.097763	6380.323242
253.121475	49.667191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220571
PEPMASS=415.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141887-34-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1
INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220571
SCANS=9088
77.038956	209.560379
105.043976	191.942902
121.039146	70.078323
140.049072	294.985352
151.052948	114.072769
152.061081	236.786255
153.068527	531.850952
161.070328	183.752914
163.05397	49.921677
163.08606	77.717033
178.076706	896.583618
180.080994	1915.873413
181.096909	525.99646
190.065262	1197.574341
192.067261	298.942902
205.0737	101.580597
206.083374	825.021667
207.091522	3335.046387
235.097427	683.343811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220573
PEPMASS=301.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testolactone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2
INCHI=InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3
INCHIAUX=BPEWUONYVDABNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220573
SCANS=9090
43.018578	116.0
55.017963	118.0
55.056416	53.0
65.013145	26.0
71.049652	99.0
77.037872	776.0
77.774605	11.0
79.054108	126.0
82.880882	11.0
91.055962	521.0
93.069138	113.0
95.049286	93.0
96.963646	21.0
103.057098	90.0
117.070374	147.0
121.065216	1911.0
134.105209	77.0
145.062073	93.0
145.101807	103.0
147.076477	156.0
147.080765	195.0
161.093735	69.0
171.026062	37.0
182.587936	22.0
199.110916	24.0
225.129791	117.0
279.435822	11.0
307.688293	11.0
335.635986	11.0
589.569336	11.0
1258.564209	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220574
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-823778 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
INCHI=InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
INCHIAUX=PTIFVLOBVCIMKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220574
SCANS=9091
63.022697	177.105087
65.038803	1236.579346
67.041794	205.252213
77.038727	890.723511
78.034103	842.598694
79.040825	89.147026
79.054176	2127.531982
80.048927	107.031761
89.038361	929.720947
90.033371	195.672653
91.041344	1049.289307
91.053734	770.205811
92.049316	1715.994263
93.048378	105.843201
103.053421	77.450233
104.049652	569.092651
106.064789	4228.25
109.050652	92.17366
110.060005	109.719818
115.053993	3899.323242
115.066582	203.517075
116.049347	2900.662598
116.061836	4777.445801
117.044586	783.533936
118.052437	17336.892578
118.064995	360.136749
125.015671	111.988594
130.064301	115.932106
131.059906	3118.32373
131.071411	71.553535
132.083115	136.091766
133.066055	83.768791
133.075989	7546.419434
133.092239	58.594673
134.061111	79.854866
135.057846	115.879227
137.015457	223.774796
142.065781	197.69455
143.060318	516.339417
145.077057	397.299225
147.0914	134.810562
149.012909	321.922607
151.031128	2379.619385
153.027191	109.967278
160.086716	1286.006592
176.026154	87.668823
178.040192	131.337418
198.101212	249.084213
253.048737	61.12001
255.064392	39.057514
255.070847	86.491386
257.083466	168.564087
260.118317	320.827545
267.064972	57.231052
268.078857	92.424408
269.084381	113.464691
273.126831	95.72654
274.13446	620.68689
283.099731	32.55014
284.102173	38.338722
294.081818	84.600235
308.098175	517.764893
310.018036	59.225277
310.045288	92.924103
310.109741	36302.558594
310.13089	229.709824
312.595032	40.032681
328.122162	497.712738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220575
PEPMASS=470.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erbulozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1
INCHI=InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)
INCHIAUX=KLEPCGBEXOCIGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220575
SCANS=9092
69.044563	413.364838
77.038216	145.452484
78.048698	57.916656
80.049736	3008.319336
81.045021	480.359924
82.052444	1365.648438
82.057915	60.48595
82.065376	58.104675
91.054054	217.732681
91.058868	57.451424
94.064995	833.805237
94.760521	11.758565
97.010742	356.419861
103.053322	38.361008
104.048569	60.902283
106.066666	87.092949
107.049141	102.261177
109.076897	46.86528
110.083725	42.032169
115.050385	25.249729
118.064896	28.538361
119.074341	74.080544
120.081108	81.034554
121.064819	9700.451172
121.082642	44.446838
121.089722	27.47558
121.731293	10.222083
122.096832	122.747795
124.010635	76.32782
124.021553	28186.095703
124.034767	245.789566
124.041649	17.532553
125.656509	10.031875
126.017212	602.241089
126.024582	14.857286
130.06543	262.800842
131.073166	735.031372
132.057419	181.264618
134.074387	150.217361
135.027969	209.822327
135.04422	983.397339
136.021835	304.100281
137.029449	4073.225098
138.017883	39.800861
138.061447	59.974792
147.029877	74.356865
147.081055	596.120117
149.028351	111.823265
149.059586	530.463501
149.095184	53.470768
150.001282	170.704681
151.047165	46.049862
152.033661	47.576981
152.052582	6672.720703
152.062714	104.777885
152.927948	11.29092
154.048584	268.739563
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157.051727	172.267792
161.059265	18.571596
161.091202	81.874855
162.037735	374.667694
163.045197	50.379154
164.01622	493.27771
164.027771	58.206554
164.052612	670.55188
166.013367	69.201721
167.080154	99.840897
168.011444	794.777466
170.030029	49.734215
170.060013	50.196098
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188.01178	33.015076
190.032608	754.961243
192.083786	46.184006
196.008148	32.965069
196.04248	15607.767578
196.056564	52.699097
196.063446	36.969799
196.822968	14.135192
197.567017	14.470716
197.661148	14.060315
198.038757	332.950043
198.044815	51.152489
203.094025	80.429916
206.094009	61.757038
208.041367	247.812927
210.058517	1454.442505
211.065414	43.002777
217.096573	1553.661743
229.095459	52.5905
230.105728	64.140938
236.074951	283.370819
254.084137	793.967651
255.090088	123.014137
270.060577	47.210541
273.120972	29.462994
288.06897	60.621506
316.093475	23.768208
388.123077	28.669857
398.15387	119.964134
424.134491	941.05658
424.159485	44.334381
426.192535	76.561516
426.208191	45.42918
427.186035	35.704643
442.141205	279.684479
442.146576	147.872345
452.166565	41.591846
470.068817	15.689631
470.174652	9906.612305
470.199371	124.935417
470.219513	27.183439
471.354492	25.565165
472.235046	39.214024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220576
PEPMASS=417.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methylprednisolone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3
INCHIAUX=PLBHSZGDDKCEHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220576
SCANS=9093
28.061392	53.861862
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111.0448	95.102921
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303.174774	373.198822
321.180267	12.667878
321.18924	361.745026
339.192596	173.600281
339.206787	36.648075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220577
PEPMASS=474.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9316234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1
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INCHIAUX=XPYPRYWHRKICON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220577
SCANS=9094
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211.075485	1799.354858
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240.095169	18.464901
240.215912	14.767281
240.313293	12.274741
240.348267	12.41082
240.448059	31.904089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220578
PEPMASS=399.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS030502794 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C
INCHI=InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3
INCHIAUX=AAPZMQVULRVUEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220578
SCANS=9095
41.037323	26.0
43.017754	613.043701
69.033371	118.0
79.055504	111.0
91.054375	67.0
93.069138	28.0
93.087318	122.0
95.050812	112.0
95.084503	124.0
105.068542	107.362053
105.072098	241.637955
109.075256	149.0
117.066971	122.0
119.086014	445.0
121.066208	159.0
121.08062	99.0
121.804085	45.0
123.081444	114.0
125.095154	105.0
129.068069	94.0
135.080017	145.0
143.088303	92.0
147.078506	287.0
158.07399	86.0
160.120407	73.0
161.096924	177.0
165.091141	71.0
171.081528	345.0
172.122574	59.0
173.098251	304.0
179.086182	84.0
187.110535	141.0
189.124649	104.0
208.153656	11.0
223.112411	147.0
226.134796	98.0
233.095825	100.0
236.118057	210.0
239.143631	115.0
251.04837	11.0
251.145432	65.0
262.12735	86.0
265.156921	76.0
281.181824	64.0
302.08017	83.0
399.216553	112.0
399.323242	81.0
401.293518	78.0
1035.039429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220579
PEPMASS=443.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-33628 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C
INCHI=InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3
INCHIAUX=YNWTZVKFWBTFFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220579
SCANS=9096
43.01828	640.0
55.018784	492.0
67.053833	86.0
79.055504	117.0
80.194893	11.0
83.04969	99.0
91.054375	305.0
93.069138	177.0
93.784149	26.0
103.053902	64.0
105.070892	739.0
107.047516	170.0
107.084892	119.0
111.081535	234.747742
115.051819	82.0
117.067558	202.0
118.042709	102.0
119.08419	94.0
127.052605	24.0
127.063232	89.0
131.086823	88.0
133.064499	512.0
135.080338	940.0
136.630554	40.0
137.097244	101.0
141.068344	99.0
145.099915	104.0
146.115738	13.0
148.085358	91.0
148.093002	24.0
158.103622	68.0
159.072769	82.0
171.116455	64.0
173.096527	73.0
179.084091	43.0
180.09436	67.0
181.101761	115.0
185.098648	95.0
187.093338	83.0
193.097931	221.0
197.103699	113.0
199.112717	158.0
203.332748	11.0
209.099625	90.0
211.113525	184.0
221.094772	90.0
225.131332	197.0
226.413574	37.0
226.723267	11.0
227.144409	109.0
233.124603	81.0
235.114395	63.0
237.127579	249.0
239.141205	106.0
241.095474	124.0
252.144501	100.0
261.159424	27.0
265.144135	61.0
267.170898	65.0
273.118378	75.0
275.141479	101.0
276.171509	94.0
277.122498	249.0
278.116791	90.0
279.13446	192.0
285.122284	74.0
287.139069	155.0
295.167542	61.0
295.205322	92.0
299.1474	100.0
301.153748	161.0
303.140259	102.0
303.175812	85.0
309.24408	39.0
311.141663	54.0
315.135437	59.0
317.160034	83.0
323.173981	116.0
332.183411	69.0
343.164642	71.0
345.178864	168.0
349.210724	93.0
365.224487	63.0
371.194702	99.0
383.200439	27.0
386.213226	64.0
395.241119	56.0
397.213837	87.0
408.2388	77.0
425.24704	11.0
426.248413	51.0
443.262909	282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220580
PEPMASS=432.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SR121566A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(-c2csc(N(CCC(=O)O)C3CCN(CC(=O)O)CC3)n2)cc1
INCHI=InChI=1S/C20H25N5O4S/c21-19(22)14-3-1-13(2-4-14)16-12-30-20(23-16)25(10-7-17(26)27)15-5-8-24(9-6-15)11-18(28)29/h1-4,12,15H,5-11H2,(H3,21,22)(H,26,27)(H,28,29)
INCHIAUX=LYIQNVKSTSEEEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220580
SCANS=9097
41.039196	46.045616
55.054783	244.920593
60.044476	125.80481
69.069801	111.575706
83.073433	195.925156
88.039223	476.947845
96.08065	415.551361
98.096634	151.75238
114.054558	44.163174
114.091705	182.378159
142.086639	632.131714
291.091736	967.335022
343.123138	46.580624
432.172363	530.332092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220581
PEPMASS=275.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-Methoxy-N,N-diisopropyltryptamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)[nH]cc2CCN(C(C)C)C(C)C
INCHI=InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
INCHIAUX=DNBPMBJFRRVTSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220581
SCANS=9098
41.039429	337.493591
43.054905	924.531616
60.080914	168.580521
65.03698	95.637566
72.08062	9170.206055
77.039696	204.658386
90.046509	262.157166
91.053947	1631.017334
102.127113	613.763672
103.053749	401.685547
104.061989	828.863403
105.05735	1066.707031
107.047951	173.261932
108.057442	259.396973
114.127586	14301.125
114.139259	290.287537
114.876251	33.344975
115.05439	3399.440186
116.050499	586.510498
116.062241	381.502502
117.057495	1308.578125
117.069725	1363.536255
119.084373	325.384155
121.063828	136.23555
127.055168	417.951111
129.058075	95.93869
130.06517	11411.197266
130.076248	171.903763
130.809067	46.502132
131.047729	168.580521
131.072739	25185.4375
131.085861	236.968948
132.044693	209.078781
132.056412	778.766357
140.050751	116.113701
142.042252	125.152893
142.065445	2110.348145
143.072891	12621.022461
144.092514	150.270859
146.097778	270.064301
147.079834	803.262573
148.075699	214.615448
158.059921	1055.391479
159.067612	22493.193359
159.078186	120.685966
160.085114	94.370972
173.082443	541.065186
174.065674	96.388435
174.09137	37918.480469
174.109238	70.672485
174.929596	64.449745
216.139359	30.048119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220582
PEPMASS=380.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etomidoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
INCHI=InChI=1S/C23H29N3O2/c1-2-26-22(20-8-4-5-9-21(20)23(26)27)24-18-10-12-19(13-11-18)28-17-16-25-14-6-3-7-15-25/h4-5,8-13,22,24H,2-3,6-7,14-17H2,1H3
INCHIAUX=ITIONVBQFUNVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220582
SCANS=9099
42.034431	533.084167
54.033844	213.207718
56.049583	1695.573975
69.069916	1703.260132
77.038704	393.390717
82.064926	5415.844238
84.081093	2508.344727
97.088631	245.311188
98.096092	9278.011719
104.049446	1420.107788
108.079666	174.613907
110.096245	10930.460938
112.112053	31685.111328
112.124252	401.264832
119.046791	197.566788
132.043976	22248.222656
160.07579	27018.072266
252.101883	2419.599365
308.144012	196.489563
335.175171	38416.414062
335.193878	118.257912
335.202515	10.128185
335.233765	28.614676
380.233887	1617.676514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220583
PEPMASS=304.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorambucil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
INCHI=InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
INCHIAUX=JCKYGMPEJWAADB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220583
SCANS=9100
79.054794	77.378761
91.053711	296.144562
104.049217	396.687897
106.065689	951.959534
117.055573	274.882599
117.069618	54.237759
118.065369	2750.733154
118.076576	286.224976
119.07312	3104.809814
129.069672	695.387146
131.07373	153.372269
132.08049	1508.292114
143.072647	181.706787
146.096008	1005.27063
156.081329	605.00293
162.091965	111.671974
168.057541	10115.473633
168.069	137.046021
169.804855	23.787611
174.091888	895.526489
181.065933	162.787613
192.101913	9312.040039
224.084961	307.584198
230.058487	87.267845
240.073929	77.7528
241.086914	5529.719727
250.097916	174.434219
286.077423	182.575226
304.086151	1388.32312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220584
PEPMASS=443.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORG-33628 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCOC12CCC1C3CCC4=CC(=O)CCC4=C3C(c3ccc(C(C)=O)cc3)CC12C
INCHI=InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3
INCHIAUX=YNWTZVKFWBTFFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220584
SCANS=9101
43.018059	612.563477
55.018463	59.492245
55.054031	66.157356
67.054787	171.920532
69.070015	66.597595
79.054985	238.032227
83.048668	140.095383
91.054314	398.595062
93.069351	106.196999
95.085266	137.069656
97.064804	161.795166
105.069733	783.444702
107.048363	269.982971
107.085739	429.005127
109.065651	91.577057
111.080704	432.906433
117.069969	340.301849
131.085251	126.5578
133.065231	303.477051
135.080704	1159.905396
141.07164	291.009277
145.062119	60.939728
149.097046	120.762405
151.11171	120.934723
157.100189	54.512249
161.095535	211.275162
167.08757	72.175423
173.095047	152.649628
181.099594	164.989883
183.079193	229.853897
185.096283	132.708084
193.098831	76.615135
197.094833	24.292589
199.110779	173.182571
213.125763	146.21489
219.116653	46.862286
225.129959	96.000122
235.113586	65.517517
237.127396	369.89679
251.141602	140.612335
275.140106	99.509903
277.122009	190.220627
277.155487	61.352505
279.138733	265.505157
302.160309	125.824814
305.156738	112.074913
315.127411	17.267426
317.152466	42.842304
328.146729	40.520168
343.172119	223.396088
347.204498	341.354645
369.187836	124.727821
443.261475	589.283813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220586
PEPMASS=328.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220586
SCANS=9103
37.008064	78.277451
38.015678	87.28508
39.0242	225.462814
41.038891	516.419861
43.018246	121.956741
55.017918	345.909027
56.049774	297.802765
65.039413	115.718956
67.055016	270.025574
68.049492	383.815521
69.03302	163.549118
70.065147	273.618439
79.054817	123.119072
80.049088	227.119186
81.071632	174.16362
82.064438	237.893814
84.081711	229.06015
91.055122	210.267593
93.057594	129.683731
95.050827	93.91275
96.080261	520.651917
103.053856	100.925049
107.069664	74.209366
108.080505	287.100525
109.065697	73.981926
110.060028	94.875992
115.053383	177.28653
117.057663	135.210571
117.069862	437.79657
120.081024	888.068665
123.045357	148.727386
128.062805	204.976334
129.069733	371.666382
131.049332	205.872314
131.086044	336.40802
132.079483	235.944595
134.058151	120.381516
140.062515	77.550201
141.07016	485.078247
143.049881	142.846573
143.085068	128.333893
144.078201	95.154236
145.065857	483.159851
146.034821	176.949219
146.059311	432.900665
146.095245	116.054375
147.044205	496.514832
148.075333	142.958588
152.062042	300.583679
153.06958	840.578308
154.081848	74.040894
155.085281	190.654724
157.063782	577.514526
158.097061	254.294815
159.081573	235.086639
160.050842	94.847229
161.060242	1804.751343
165.068573	206.926086
167.086212	239.033066
168.080444	100.845459
169.063904	135.580124
170.097809	140.416626
171.045105	239.263474
173.059586	1090.710938
173.080872	73.683434
173.094284	76.524475
175.075928	203.360794
178.079071	93.95401
180.083633	158.182816
181.065216	871.721008
182.05983	109.135666
183.063629	80.745819
184.051575	495.400208
184.071274	109.412659
185.058807	865.551208
186.091614	581.016296
187.074142	130.466095
192.077698	79.506203
194.096619	107.419052
195.081345	211.624527
197.060684	163.401382
198.092346	275.879242
199.075668	997.675415
207.074661	75.819435
209.061981	155.502075
209.082184	102.223297
209.09761	177.345398
211.062393	93.093681
211.076263	469.072235
212.071243	3170.779053
213.087067	137.255585
213.092926	162.467392
214.061264	80.107941
215.070938	158.132004
215.097305	98.104286
222.091034	111.298347
222.130386	91.698692
223.095993	78.829216
225.079239	99.917732
225.089478	133.614914
226.063095	123.960999
226.083481	240.960327
226.095566	76.342705
226.124802	76.957314
227.070831	1031.539307
227.093231	341.418915
236.104843	122.339439
238.085724	108.015587
239.094742	97.274086
239.106903	88.966034
240.102585	375.86795
240.140427	177.438446
241.071594	113.552895
241.084061	270.408997
243.102631	117.383774
249.114334	75.260513
250.086685	129.974731
250.124207	94.298286
251.093933	433.387939
253.085587	167.044296
253.109619	7820.92041
254.105347	98.160927
255.100388	79.41954
264.102783	248.319946
264.139587	147.054916
265.124176	92.652397
266.116241	82.758965
268.096039	370.123566
268.122162	148.634033
268.133911	5411.891113
269.104858	2524.297607
274.12619	141.106995
277.106903	99.173073
282.111572	188.189346
282.124207	81.134224
282.149261	661.436279
292.127686	98.978592
292.133881	444.771576
295.11734	119.778328
310.143494	25045.480469
310.164795	221.086884
328.154114	2891.016357
328.177673	75.69825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220588
PEPMASS=353.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Posatirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)
INCHIAUX=DPNGIIPSQYKWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220588
SCANS=9105
41.039104	135.850342
44.049492	404.171936
55.018238	1551.974976
55.053993	219.398087
68.049019	115.12516
70.065079	35455.898438
70.075005	384.162231
70.307556	10.309627
86.096581	8590.003906
98.059784	10263.24707
115.086502	10125.194336
143.084473	178.545914
155.081818	73.548401
211.14389	4041.907227
211.162598	73.285583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220589
PEPMASS=385.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHTHALYLSULFACETAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H14N2O6S/c1-10(19)18-25(23,24)12-8-6-11(7-9-12)17-15(20)13-4-2-3-5-14(13)16(21)22/h2-9H,1H3,(H,17,20)(H,18,19)(H,21,22)
INCHIAUX=SNWQKAWITMVCQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220589
SCANS=9106
183.061951	51.541229
228.987549	53.027683
237.032455	45.417046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220590
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALDOSTERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12
INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3
INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220590
SCANS=9107
67.054482	71.144302
79.053772	92.094246
81.070251	105.740974
83.049294	137.81604
93.070732	47.322933
95.048752	39.937649
95.085625	74.463806
97.064796	342.999756
105.069771	158.36734
109.064095	184.074341
121.064056	79.619759
123.076462	48.588852
128.061554	45.034332
129.073074	46.023029
131.084671	68.06456
143.085205	23.566906
159.079254	63.170021
163.111542	77.862053
169.101349	36.090897
185.094269	63.221992
195.123566	46.784237
201.126053	27.041864
206.110962	67.307953
211.113449	41.273319
225.126862	69.717537
237.163696	35.795101
253.159454	54.579773
277.159973	36.652916
297.184631	142.939896
299.165802	38.196564
315.195801	29.874146
343.191345	270.020203
361.205505	50.164066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220591
PEPMASS=295.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adosopine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c2c(=O)c3ccccc3n(C)c(=O)c2ccc1
INCHI=InChI=1S/C17H14N2O3/c1-10(20)18-13-8-5-7-12-15(13)16(21)11-6-3-4-9-14(11)19(2)17(12)22/h3-9H,1-2H3,(H,18,20)
INCHIAUX=KLSKLNWJEDXFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220591
SCANS=9108
43.01812	298.753815
65.038879	554.943726
77.038925	373.915649
79.054199	66.466972
89.039642	49.883022
90.034264	150.099335
91.053757	217.232651
92.0494	1627.924805
93.033737	81.666267
105.032188	48.728992
106.064667	436.111572
116.049477	284.64212
120.044296	2566.064209
120.054115	148.239395
132.042953	183.052612
134.05983	915.669373
134.070404	49.103649
144.042114	71.764435
146.022888	264.677765
148.038879	670.196899
148.04715	28.820034
153.069427	56.612816
160.039825	68.242455
162.054199	165.143311
162.062851	41.454208
165.071503	44.983738
167.073181	223.787048
178.064972	86.151077
180.08078	321.619232
190.066254	150.336151
194.084183	143.502213
206.084305	125.891281
207.092087	242.134949
208.076569	83.851082
208.081177	37.138042
209.103683	100.486862
209.11113	65.898727
210.075455	79.453064
217.076569	174.897293
218.060486	100.917053
222.053452	52.511585
223.084686	127.125877
225.100677	149.636246
235.057602	13.585545
235.086334	2372.452637
236.068268	107.936691
236.085327	30.485292
238.073181	432.632904
253.083954	14.79946
253.096603	5736.45166
253.118439	55.34594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220593
PEPMASS=437.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141887-34-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1
INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220593
SCANS=9110
77.038879	46.811459
178.077911	222.928284
190.064011	42.054329
203.079742	48.854351
207.09201	507.112183
336.160736	32.713821
394.150055	34.871208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220594
PEPMASS=415.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141887-34-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1c(C(=O)O)cccn1
INCHI=InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=DLMNZGAILMQDHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220594
SCANS=9111
77.04026	98.0
91.053825	106.0
121.040466	170.0
133.039352	142.0
140.0495	92.0
151.052704	97.0
167.070496	54.0
178.074692	389.0
178.101654	117.0
180.081345	420.0
181.074387	194.0
181.094681	90.0
181.101028	66.0
190.064697	461.0
191.83844	52.0
207.091629	433.0
208.09024	89.0
235.094788	210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220595
PEPMASS=301.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testolactone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2
INCHI=InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3
INCHIAUX=BPEWUONYVDABNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220595
SCANS=9112
41.041847	118.440163
43.019291	327.347839
55.017506	296.628693
55.053577	95.442398
65.039101	25.911093
67.054008	250.219086
69.033615	78.449783
71.049919	418.442444
77.038734	3195.327881
78.046059	43.862251
79.053719	570.890442
81.069603	251.132416
83.052185	123.088867
85.063744	83.774269
91.054352	2179.577148
93.070229	2085.966797
95.051056	257.214081
95.085716	137.285873
97.065338	51.485786
99.044334	338.909332
103.053833	308.608826
105.043648	57.30764
105.070274	1072.454468
107.048805	155.873123
107.085739	382.672699
111.043213	88.028946
115.053665	95.035927
117.070244	145.047836
119.08535	361.265045
121.032204	17.149561
121.064819	14048.283203
121.075989	208.392395
121.101364	341.124969
123.080971	219.071167
129.068008	45.110806
130.077057	77.704193
132.056717	94.941666
133.10051	176.254745
135.080109	241.87558
137.096298	62.805458
141.070114	65.824425
144.055801	142.04744
145.064896	155.599823
145.102509	185.319611
147.080078	1032.063843
147.120422	110.758804
149.094696	149.167068
158.070816	332.068726
161.095505	260.478973
163.108688	46.355042
171.080566	180.064453
173.094559	411.40976
175.11087	210.376068
195.079529	48.076736
210.103897	126.803658
225.127075	397.101166
241.154892	61.371346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220596
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-823778 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
INCHI=InChI=1S/C18H18ClN3O/c1-17(2,23)14-4-3-11-22-15(14)20-21-16(22)18(9-10-18)12-5-7-13(19)8-6-12/h3-8,11,23H,9-10H2,1-2H3
INCHIAUX=PTIFVLOBVCIMKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220596
SCANS=9113
63.023293	106.69632
64.031631	87.861931
65.03891	1127.398682
67.041618	161.376511
68.048065	83.626305
77.03878	1292.083618
78.033524	1062.65564
78.043755	47.966396
79.053925	1728.973511
80.049728	101.041328
80.269821	60.563156
89.038742	698.604431
90.0336	219.882584
91.04184	673.866394
91.053391	305.390717
92.049019	1443.767822
95.048752	71.60508
103.052795	115.704369
104.048706	509.006744
105.044548	161.659241
106.064949	2794.633301
106.0718	135.449387
107.06115	229.402695
115.054405	4714.619629
115.06823	30.727274
115.719589	13.510834
116.04937	1789.641846
116.062241	4798.430664
116.075653	31.955093
117.045067	1380.871094
118.029816	52.340672
118.052452	16081.384766
118.065155	213.0849
118.071838	48.571785
119.046135	26.753071
119.060699	703.573853
119.668999	17.731012
125.01503	221.114227
130.065277	120.818047
131.05986	2523.158203
132.056152	189.004074
133.075699	7305.134766
134.060043	84.687805
135.05658	128.64415
135.091843	103.44146
137.010468	67.467819
137.017822	169.671249
140.049881	168.163147
140.058151	48.56908
142.052017	220.956161
142.06398	240.451355
143.060974	427.489594
143.073303	157.849823
144.05838	91.363289
147.092682	226.757004
149.016602	287.759308
151.030991	2155.420654
151.041122	28.972797
153.026031	185.308548
155.057953	52.62962
158.083084	114.081757
160.087555	1207.703003
161.070984	93.546066
173.105988	99.962433
184.08934	50.996502
255.065979	111.431496
257.084808	76.548752
257.113007	40.90477
267.069092	243.14595
274.132782	606.000488
275.12561	48.490456
280.060333	184.770035
281.074738	108.254364
281.090271	17.489113
283.09964	67.831932
294.077118	143.06488
308.094177	550.268616
310.039917	32.770111
310.053741	47.167152
310.082275	43.635921
310.089508	138.539459
310.110199	36942.457031
310.132782	177.461349
310.796234	16.31418
311.12738	162.818649
311.312408	19.268028
311.32254	16.169706
311.889923	29.002451
311.938965	22.481638
311.975067	28.682919
312.124664	75.838264
328.117157	209.826797
328.124908	146.232956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220597
PEPMASS=470.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erbulozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3ccc(OC)cc3)O2)cc1
INCHI=InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)
INCHIAUX=KLEPCGBEXOCIGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220597
SCANS=9114
77.038879	96.0
80.049957	503.0
81.044655	104.0
82.052635	231.0
85.06646	76.0
97.009529	77.0
103.053413	84.0
121.064888	1078.0
121.076759	32.0
121.626945	27.0
124.021774	2643.692139
124.032509	125.0
124.037758	106.0
126.016937	74.0
126.96904	79.0
127.154938	50.0
135.118027	129.0
137.028748	445.0
138.374298	15.0
140.972931	27.0
147.077682	80.0
149.057617	56.0
150.00061	60.0
152.053009	596.0
152.067825	104.0
154.047806	93.0
164.019135	83.0
182.03009	222.0
196.043152	2134.0
196.839142	40.0
206.026871	108.0
210.059189	120.0
217.096359	194.0
254.083923	94.0
442.147705	135.0
470.177368	981.0
471.220398	89.0
472.165253	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220598
PEPMASS=312.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxy-1,5-bis(4-methoxyphenyl)-1h-1,2,4-triazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc(OC)nn2-c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C17H17N3O3/c1-21-14-8-4-12(5-9-14)16-18-17(23-3)19-20(16)13-6-10-15(22-2)11-7-13/h4-11H,1-3H3
INCHIAUX=OBAICMYWONZOSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220598
SCANS=9115
51.023521	186.9758
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63.022911	32.28397
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195.079407	51.549534
196.063965	53.49369
196.08783	130.02446
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198.071976	35.433384
198.093369	61.838398
209.083221	42.465221
210.093201	81.459282
211.079254	78.992027
211.086105	200.077286
212.08197	154.650543
212.094406	747.454102
212.104797	41.667213
224.094391	44.121834
225.06691	70.651375
225.07341	39.432869
225.103928	79.935593
226.109344	272.658966
226.124069	36.032265
227.106125	139.963577
237.089859	92.445091
239.07048	52.932007
239.081741	985.65686
240.078171	58.3647
240.089767	1463.641113
240.102493	94.114799
242.120483	33.314987
252.101974	286.911346
253.083496	34.747074
253.096817	109.476608
254.092957	384.440735
254.105881	1083.921265
255.112	1090.780151
256.111206	47.38047
265.084564	208.752045
268.108215	1025.826294
269.127686	322.337463
269.143066	37.397705
280.108582	296.594147
280.119446	44.490562
282.086517	665.121704
282.096039	79.787857
283.081177	39.5597
296.10318	158.882538
297.095795	40.631229
297.110596	2875.317383
297.121124	102.527115
297.134521	68.698021
298.1073	41.595184
312.114166	73.105888
312.134399	18487.339844
312.15683	40.441391
313.152649	85.423538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220599
PEPMASS=417.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methylprednisolone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3
INCHIAUX=PLBHSZGDDKCEHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220599
SCANS=9116
43.018063	1427.0448
55.053783	51.771698
61.028175	63.968166
67.054276	62.286301
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105.069893	1215.73877
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109.066048	104.358925
111.043762	66.488647
115.054062	322.602509
117.069771	395.257446
119.050041	43.093914
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121.065147	1555.448364
121.072258	127.728035
121.102379	75.390915
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125.059395	109.977867
128.061554	61.362625
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143.085297	247.650223
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155.083145	64.238708
157.099991	309.186798
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159.080551	470.71756
161.096298	1552.990356
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192.09256	19.128721
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223.111084	247.015305
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231.138245	69.436287
233.132568	26.237509
235.114334	120.123749
235.14595	51.899086
237.125961	420.563873
238.126266	23.707741
241.157013	100.949211
245.095703	29.729572
248.118408	106.317818
251.105682	42.877407
251.143478	940.148438
253.15918	1477.094482
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261.127014	247.460907
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277.158875	129.025925
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293.15332	49.447033
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297.145966	163.781845
297.181915	75.672203
303.175781	283.929901
309.183105	24.353445
321.18399	294.843536
339.160278	30.110889
339.189941	18.212172
339.196381	183.850006
381.208679	37.025566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220600
PEPMASS=474.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9316234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)OCc1ccccc1C2SCCN1CCC(Cc2ccccc2)CC1
INCHI=InChI=1S/C29H31NO3S/c31-29(32)23-10-11-27-26(19-23)28(25-9-5-4-8-24(25)20-33-27)34-17-16-30-14-12-22(13-15-30)18-21-6-2-1-3-7-21/h1-11,19,22,28H,12-18,20H2,(H,31,32)
INCHIAUX=XPYPRYWHRKICON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220600
SCANS=9117
55.018696	81.834381
56.049191	82.40786
95.013344	118.479431
115.053246	155.169189
141.071304	106.388847
143.049377	461.387665
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152.062042	1550.093872
155.085709	560.871338
165.069687	2844.474365
167.085571	14412.995117
167.09938	159.617477
167.107941	68.939362
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177.069962	664.237488
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188.141602	176.906296
193.064423	491.00946
211.075272	1927.085938
211.090118	63.653431
221.060303	178.162796
239.038467	13.726167
239.046768	14.772859
239.057693	72.585976
239.070679	34102.953125
239.089844	280.936218
239.928223	13.090725
240.057236	32.689377
240.232147	14.261252
240.365387	18.637585
240.564545	11.200327
241.080521	46.190517
241.587875	22.950409
241.897171	10.230503
242.178665	19.294939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220601
PEPMASS=399.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS030502794 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C
INCHI=InChI=1S/C24H30O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h7-9,12,14,18,20,28H,5-6,10-11,13H2,1-4H3
INCHIAUX=AAPZMQVULRVUEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220601
SCANS=9118
41.038582	102.128448
43.018139	3654.645264
43.024441	83.770988
55.018581	149.216019
55.054298	509.575134
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61.028896	99.341942
65.03978	75.23143
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69.034134	330.092529
69.06974	276.256134
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81.070374	603.735718
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85.06424	79.170158
91.054764	1669.433594
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95.048325	147.10936
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101.023117	356.418213
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213.12709	463.105927
219.117233	219.438568
222.104034	331.641022
223.111191	1102.525024
225.127029	1206.115234
227.106964	97.429184
230.110703	51.564213
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237.127518	1438.47644
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245.100281	65.579987
247.109268	134.036026
248.118134	208.448715
251.106491	78.462654
251.13678	64.639824
251.143448	418.085114
259.112732	137.788147
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265.159332	896.888733
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279.140778	198.337601
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288.15155	419.975616
293.189636	362.852692
299.199158	104.539711
303.174286	571.891785
306.1633	63.533379
308.180359	58.106361
311.166687	61.834717
321.18399	406.365631
321.192841	149.225952
339.185364	65.446007
339.196228	210.580078
399.218048	181.842514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220603
PEPMASS=279.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
INCHIAUX=OWQIUQKMMPDHQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220603
SCANS=9120
37.00489	80.572685
39.019985	534.936768
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142.168777	175.442261
160.169296	3532.638916
206.118057	1524.465698
279.206512	786.444336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220604
PEPMASS=372.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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372.099945	462.838226
373.1138	20.465927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220605
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016220605
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220607
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220607
SCANS=9124
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220608
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220608
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220609
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220609
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220610
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220610
SCANS=9127
42.030838	1767.368896
44.045845	201.503235
46.062523	280.394928
56.047539	646.076111
58.063507	91350.132812
58.072441	3079.709961
58.283871	333.161469
59.06065	188.420746
72.079361	714.233215
77.037689	252.214951
79.016953	150.150665
79.052681	711.866272
89.037437	110.012123
103.018112	154.735046
103.052925	606.352905
105.033005	217.238434
105.068871	308.397369
107.048882	577.300232
117.070526	164.470169
119.048676	180.795547
120.054192	117.939171
121.064659	414.55423
122.035515	1460.460571
131.04892	590.890991
132.021179	379.220154
133.029373	211.676437
133.063065	658.905518
135.04364	686.283752
135.079575	386.434875
137.02269	162.151505
137.059464	623.797302
148.014359	175.707825
149.022827	246.006668
150.031494	709.49939
151.075363	708.035522
159.044235	357.046234
161.058304	677.890442
163.039246	1053.760132
164.079453	157.432602
165.054398	5171.75
175.075317	1148.251709
177.017685	138.161423
177.054779	641.474976
179.033188	617.593506
179.069504	986.018127
189.054398	1602.565063
190.062729	439.575073
191.071045	608.082947
191.07991	140.866974
192.041473	184.548782
193.049484	6307.319336
193.060532	237.152832
193.086395	510.136658
195.079636	162.656372
203.070709	647.860474
205.049606	302.324127
206.075012	276.089081
207.064865	3978.099609
207.078674	211.091095
209.044235	2802.382568
209.099365	123.24054
217.048218	1283.31897
218.081924	577.285339
219.078873	122.580742
221.10289	237.030685
232.095917	279.868134
233.104507	4328.929199
246.108749	332.977448
248.082001	358.885773
249.089554	267.860138
261.052582	198.888092
262.063019	228.047348
264.07663	487.791687
267.103485	137.824051
269.115112	178.956192
274.062378	329.152252
276.077698	278.620667
277.086334	441.029266
278.089111	239.580627
279.102356	627.299561
280.073822	130.597427
281.07901	195.397766
283.098175	125.740639
289.085449	258.371246
290.055573	182.86322
291.064758	796.061523
292.072632	1276.939453
295.065125	141.281082
295.096619	444.49939
296.103333	939.174744
299.081665	122.64431
299.092926	557.006836
302.056305	154.048874
303.063446	244.267792
304.073669	359.072083
305.044495	195.061584
305.079407	402.731079
305.087158	144.321228
306.08725	505.031952
307.095978	2699.770752
308.06488	117.728584
309.072388	664.260254
312.061554	134.007446
312.09848	381.521515
313.104889	550.370789
316.071289	125.796471
319.057892	642.034973
322.083344	941.9375
324.099487	6428.295898
324.115875	130.737534
325.070862	250.627258
326.079773	359.839661
327.085541	1738.495972
327.122772	2078.607178
328.096649	161.655884
332.067413	1186.112183
334.083527	3825.382324
335.05484	566.070557
335.0896	5153.556152
337.070099	815.529053
337.105682	1663.216797
339.121857	2598.131348
340.093658	1612.450562
341.09256	235.64621
347.091125	224.279419
349.108063	1071.963379
349.126648	149.406174
350.078125	9922.65918
352.094086	8491.832031
355.11731	12051.305664
357.135376	135.90715
365.101624	28420.640625
365.122559	185.128036
366.120392	166.786499
367.118317	282.294098
368.088287	1398.550293
379.118042	199.635025
383.112213	26143.722656
383.134399	130.833359
383.139618	164.769958
395.138062	391.423859
401.122894	1258.587769
410.159515	1530.407837
413.147095	829.538208
428.170074	17775.152344
428.196564	144.179108
446.180786	12343.488281
446.203156	163.509155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220611
PEPMASS=353.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-37370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
INCHIAUX=FLTBEMVEAFMWDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220611
SCANS=9128
43.015305	579.707031
44.046444	221.350815
70.152695	55.61121
80.048676	101.832115
82.064285	1020.427612
86.059242	576.9823
117.056854	43.941887
124.075104	53.035114
130.064255	189.342773
187.056412	42.428753
192.080994	139.731552
214.040024	342.069153
228.056824	375.646881
229.066177	461.246826
231.059586	70.16877
231.102844	163.798828
232.119293	61.953331
243.103378	420.519012
245.125473	61.195965
246.126984	220.178223
252.057739	141.22641
257.118561	41.537952
258.127991	2527.009521
259.124084	73.665115
259.135101	13752.433594
259.153137	222.220428
264.059265	35.439514
266.06192	34.207253
266.072479	526.930786
267.080505	2518.666748
278.069855	105.842491
278.07901	53.238598
279.081512	2874.979492
281.079346	194.27562
281.096741	2638.098389
281.107849	106.022942
282.103729	4790.775391
284.101501	673.803772
292.088562	570.922424
294.09317	97.048325
294.104431	16128.257812
294.125275	132.621399
294.146912	22.420237
296.022583	35.821362
296.118774	40.300884
296.368988	25.859037
309.112396	74.681206
310.123291	319.663269
311.131256	8974.020508
311.152863	90.716423
311.176147	29.199919
312.12204	63.518143
313.466553	16.388216
317.170227	49.093357
318.172363	508.545197
335.130432	112.356148
353.141296	14850.34082
353.164978	168.666672
354.735077	11.672665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220613
PEPMASS=376.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2
INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220613
SCANS=9130
46.78796	46.330856
50.013416	115.116768
51.020741	501.956696
55.051708	210.865631
67.05307	88.231361
77.037392	5165.862793
77.042824	111.629532
77.048996	113.420036
78.032593	2179.864746
84.080025	269.704071
89.038025	1094.816162
92.04763	169.422363
95.048744	204.40979
96.042686	54.342514
102.032814	851.627014
104.048569	708.000977
105.033585	111.632927
105.043434	129.817108
112.11142	781.406006
115.053062	224.626221
116.048866	7597.333984
116.060036	69.776802
118.236061	10.131608
120.044296	307.060394
130.028549	15160.307617
130.040634	1334.371338
130.122604	2158.032715
130.759216	14.121082
131.242218	24.566971
134.057083	71.909317
142.052521	3244.756836
142.061554	196.76915
143.048676	227.498016
144.044174	1393.991821
151.054321	116.818466
165.070526	765.921692
166.062805	37.997414
167.068542	93.507027
167.073975	184.266876
168.082657	58.058102
169.03923	76.423286
169.050888	119.449615
170.048065	944.874817
191.072708	598.892761
192.079849	2485.438232
203.067505	113.133141
205.076355	174.780426
205.086609	118.951332
218.069458	79.151115
218.083969	2711.866699
219.090988	8812.678711
219.104111	237.524414
220.075943	1743.394653
220.102661	35.860699
220.334885	27.892212
246.828064	16.740641
246.968567	51.520279
247.065155	101.38533
247.08728	97276.625
247.105576	2079.797363
247.232742	45.013519
247.352142	12.44205
247.544998	80.807732
247.551834	115.508186
247.825195	32.385349
248.048355	35.648209
248.07106	21.93189
248.0784	86.131241
248.225464	22.031387
248.275558	56.386135
248.299713	16.947584
248.327957	10.297897
248.427399	14.840784
248.449677	26.071268
248.606384	35.492645
248.652908	11.315742
248.734451	22.460171
248.777023	16.720947
248.808334	25.486921
249.23317	23.193762
249.242508	23.485506
249.295059	31.391176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220614
PEPMASS=446.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=752239-85-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
INCHI=InChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)
INCHIAUX=RIIDAVMUCMIWKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220614
SCANS=9131
39.020103	61.141533
41.035374	35.270344
52.015919	102.770119
53.023766	462.599426
55.026646	72.097069
59.047352	102.615639
77.037941	37.758709
78.045036	72.640083
80.035271	793.184753
80.041855	179.512802
92.024002	48.071297
96.054314	140.717346
96.059334	55.077717
98.070747	395.875458
99.055679	167.586395
102.04586	33.287697
108.02095	171.10611
115.05378	78.917824
116.061501	161.444443
118.040947	60.22298
124.049828	1309.009766
128.061493	520.660217
128.069977	45.60326
131.047104	114.286362
140.064346	103.810677
154.064514	68.689354
155.083466	32.12434
156.056595	196.00972
172.04686	59.429199
183.062576	30.469589
183.068222	103.263672
184.051743	1398.157349
186.069092	47.281254
193.032944	38.020874
211.062225	424.029175
213.053772	132.900726
263.036652	120.592712
265.052856	118.465469
291.021423	68.805336
291.032532	2480.636475
291.099823	467.488586
309.106079	54.907761
342.090363	34.207397
349.074463	1017.337097
349.142639	88.433128
350.073425	132.635468
369.92099	24.770695
370.085327	13998.62207
388.095184	3236.578857
388.135956	35.002895
390.093292	12.046962
410.116699	262.523926
428.111176	80.362999
428.127258	7119.870117
428.143982	67.555199
429.556488	31.231434
430.121643	131.574158
446.13736	1870.62915
446.159851	28.091133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220616
PEPMASS=347.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutrimazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
INCHI=InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
INCHIAUX=QHMWCHQXCUNUAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220616
SCANS=9133
128.048035	162.25914
173.050079	62.292019
183.061798	175.016388
197.076889	100.28109
222.072556	82.722626
224.088898	265.014313
229.076706	55.793423
231.091339	205.841522
249.082703	183.045502
251.096878	1957.101685
252.115677	139.312302
269.090179	1064.283569
279.090363	56.294605
347.137085	453.456573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220617
PEPMASS=588.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-211803 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1
INCHI=InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
INCHIAUX=VMJKUCKTXMESQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220617
SCANS=9134
106.063858	54.725517
134.059952	1203.938599
433.170654	43.401836
566.221741	38.590199
588.206116	457.426788
590.200562	19.403419
591.206299	98.09623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220618
PEPMASS=566.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-211803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1
INCHI=InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
INCHIAUX=VMJKUCKTXMESQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220618
SCANS=9135
42.031559	177.409164
55.052361	442.544464
56.047836	543.521118
56.057171	17.567619
67.053131	82.314415
77.037575	790.610291
79.052925	1916.5448
80.048027	102.263779
84.079758	4456.982422
84.085999	56.531048
84.094131	64.890465
106.064568	10450.009766
106.076393	138.853043
130.07579	53.554844
133.947495	33.485237
133.960052	34.747437
133.975952	100.128334
133.987198	70.11853
134.018188	59.882851
134.024963	62.914577
134.034714	86.726402
134.041275	83.014549
134.047073	57.652134
134.060104	117613.289062
134.074203	2152.692871
134.154602	12.695198
134.198029	23.324469
134.220093	32.689301
134.240356	31.602108
134.264099	29.972879
134.396683	183.433853
134.403992	148.475098
134.453217	14.337969
134.62384	11.12895
134.637146	15.308513
134.657394	19.765209
134.702377	10.990438
134.729553	13.075504
134.812531	12.962456
134.827301	16.366234
134.858505	15.406054
134.867462	51.287338
134.874313	21.382055
134.891983	31.225077
134.934631	16.537151
134.960892	11.908653
134.988037	28.436831
135.015411	22.19243
135.055954	130.837921
135.087509	15.889128
135.093201	49.795246
135.172455	27.131401
135.182434	19.371902
135.198059	24.380068
135.269394	16.32303
135.30957	16.169359
135.486328	25.919077
135.565643	16.480801
135.682846	10.770392
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568.19519	27.662643
568.221863	1425.953247
568.260071	30.929968
568.279236	10.751527
570.216125	51.25798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220619
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220619
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297.059265	106.672203
317.060455	51.028629
317.066193	962.546082
318.079681	46.821613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220620
PEPMASS=445.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL84619 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ADGHWUIFRLQCKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220620
SCANS=9137
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220621
PEPMASS=315.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220621
SCANS=9138
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315.231018	679.620911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220622
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1
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INCHIAUX=BXTGCIBGRDGLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220622
SCANS=9139
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318.194702	61.017643
345.145111	57.473892
345.156647	679.410156
362.181946	1243.335449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220623
PEPMASS=313.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOTIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1
INCHI=InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
INCHIAUX=YDDXVAXDYKBWDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220623
SCANS=9140
23.41	170.0
33.127071	152.0
36.214184	154.0
42.033833	667.0
43.025215	110.0
43.028976	3063.0
43.971569	187.0
44.104343	109.0
44.979496	3484.0
52.01775	128.0
54.033974	87.0
57.044308	624.0
58.292896	95.0
58.994091	101.0
60.054825	309.0
61.009914	196.0
61.01482	92.0
61.798805	110.0
67.029266	325.0
68.023567	1855.0
69.044373	3215.0
69.05378	117.0
70.904961	109.0
70.994843	13888.0
71.00589	114.0
71.993568	107.0
78.109718	126.0
79.028915	251.0
79.652481	132.0
82.038734	462.0
82.050385	94.0
83.061615	378.0
83.07933	115.0
83.995178	90.0
85.021729	127.0
85.050522	3677.0
86.005142	5789.298828
86.011696	253.701172
86.019547	106.0
86.999748	121.0
87.004143	117.0
88.000237	131.0
94.039116	331.0
98.072235	86.0
99.066879	241.0
101.015503	307.0
103.03244	344.0
109.051598	213.0
111.000969	1443.0
112.530144	114.0
112.913666	136.0
112.967079	111.0
113.015823	43943.0
113.027817	787.312927
115.012817	404.0
115.034172	255.0
117.047409	4502.750488
121.05101	147.0
124.064171	86.0
125.008881	127.0
125.082542	363.0
126.010994	209.0
126.027687	155.0
127.962204	102.0
128.027954	374.0
129.514343	120.0
132.058685	198.0
138.011627	19515.0
138.023773	365.0
140.008774	194.0
140.027359	139.0
141.090591	198.0
144.987656	186.0
148.026016	90.0
153.024307	122.0
153.030136	85.0
153.088425	85.0
155.038208	30030.140625
155.055176	172.0
156.021133	95.0
156.064301	101.0
157.033112	92.0
157.053864	471.0
159.069611	500.0
163.007126	97.0
164.082977	119.0
167.038223	94.0
169.982224	125.0
173.020248	498.0
180.033859	1375.781494
181.052597	83.0
187.007507	90.0
187.013947	100.0
187.035431	91.0
190.040039	169.0
190.048157	89.0
192.032272	123.0
194.046402	84.0
195.05191	92.0
196.062225	125.0
198.012833	970.542847
212.007416	290.0
212.03064	115.0
213.024353	87.0
215.044067	115.0
220.054337	192.0
221.061325	226.971161
229.051773	89.0
230.06311	97.0
232.069244	216.0
233.067307	89.0
240.038269	744.0
254.049774	266.0
254.054459	421.0
265.029816	89.598289
265.036835	276.401703
296.074951	1256.0
313.098145	341.0
865.573547	106.0
941.970947	96.0
1188.54126	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220624
PEPMASS=279.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
INCHIAUX=OWQIUQKMMPDHQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220624
SCANS=9141
39.022636	501.961365
41.038532	981.810486
43.055141	59.04356
45.033482	235.85437
46.064678	109.299553
56.049599	384.491211
58.064995	7790.144531
58.073532	171.254166
59.162586	15.848351
65.038292	11687.118164
65.049026	130.964401
65.538612	19.329905
65.737114	33.435806
66.033089	176.183624
66.880493	60.573929
69.069412	1884.647217
70.065331	1299.788452
72.080696	667.181885
74.096344	1993.605103
77.038475	581.403748
84.080269	224.873596
85.083275	77.895912
85.088264	219.113525
86.045776	60.23827
86.08065	79.253754
86.09623	46845.371094
86.10688	546.504333
86.36512	56.304344
86.371429	59.02906
86.513313	26.236259
86.69313	30.156029
86.760399	19.414835
86.77816	33.243378
86.785889	38.852215
86.849236	10.379454
87.093384	236.723679
87.140755	30.516108
92.029991	197.534286
92.049049	52562.261719
92.060883	625.235229
92.116653	28.296736
92.327652	61.524452
92.44783	26.855021
93.045738	159.622849
93.056419	19.984438
94.065071	781.603455
98.096245	3749.639648
98.105637	55.428715
110.058937	575.817566
112.111893	1334.848511
120.011322	47.397518
120.018417	96.613564
120.026283	124.121727
120.044121	118543.421875
120.057388	1571.171021
120.148094	28.738558
120.362495	262.386536
120.369354	199.375366
120.595261	29.229921
120.669289	44.053669
120.711281	27.289762
120.740997	24.641546
120.921181	40.377548
121.020775	75.665573
121.153	25.921835
121.162682	18.460417
121.244637	46.647976
121.256729	15.053243
121.302444	44.844124
121.340675	26.726793
127.13385	98.307625
138.055008	1107.828979
142.147552	111.812988
142.158539	13065.456055
142.174698	37.716534
142.679703	29.467257
143.152054	41.856277
160.169571	3112.01416
160.184036	33.617744
206.117691	1241.326782
279.198608	45.537796
279.204041	462.363922
280.208588	65.885872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220625
PEPMASS=356.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220625
SCANS=9142
55.053993	167.064606
56.049095	80.031967
59.048389	107.99588
77.03817	50.053669
79.041107	65.090698
80.049065	754.857178
80.055321	70.681503
91.054001	30.452873
93.056335	558.431274
94.064705	642.307556
95.059235	96.385597
106.052979	77.741814
106.064774	402.77951
107.048088	113.294632
107.060059	4095.027832
107.072296	122.858696
118.064163	90.455505
120.043777	246.486282
121.052444	375.529602
121.075493	1928.894897
122.081535	111.009178
133.074448	212.185165
134.059204	226.15715
134.084122	176.215546
135.067627	781.120056
135.08168	56.190796
135.093124	324.92572
148.075607	296.890625
148.082138	137.474258
149.1091	81.119583
162.091202	92.471153
254.130463	69.247108
255.136597	872.7854
256.137054	50.452953
263.137909	82.92437
338.186493	327.091858
356.197021	10328.137695
356.220032	141.759399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220626
PEPMASS=372.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-751 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2c(Nc3ccc(O)cc3)nccc2)cc1
INCHI=InChI=1S/C18H17N3O4S/c1-25-15-8-10-16(11-9-15)26(23,24)21-17-3-2-12-19-18(17)20-13-4-6-14(22)7-5-13/h2-12,21-22H,1H3,(H,19,20)
INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220626
SCANS=9143
54.033978	369.594788
55.041702	1259.94043
81.044388	697.476501
82.052246	5747.982422
82.063934	36.333511
93.033981	128.222839
93.044495	236.622665
94.041145	180.275314
108.05526	275.380127
120.0439	825.850464
133.064514	42.689285
145.06543	112.003418
146.071106	2113.786133
147.06839	49.840248
155.058945	46.950764
156.067276	88.337563
158.072403	469.696747
171.011719	24.098894
171.077454	59.943569
172.086197	580.345947
173.072418	162.868469
174.077698	121.987732
183.05394	184.444122
183.078369	171.286774
184.086334	180.587616
185.071396	442.785065
186.071564	53.659546
199.073029	118.755241
200.050919	46.919624
200.082184	33156.75
200.100357	290.884521
200.10939	70.500885
200.917786	18.3647
201.029114	27.252621
201.07782	181.84024
201.089966	34761.601562
201.10112	22.648378
201.108139	203.627625
201.243729	29.279299
201.905609	34.430923
202.167633	25.044441
202.384308	25.189133
202.534042	13.3213
202.969696	16.096741
203.286346	18.321478
204.219543	19.554138
204.349747	17.341043
372.10144	437.157074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220627
PEPMASS=347.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutrimazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
INCHI=InChI=1S/C22H16F2N2/c23-19-12-10-18(11-13-19)22(26-15-14-25-16-26,17-6-2-1-3-7-17)20-8-4-5-9-21(20)24/h1-16H
INCHIAUX=QHMWCHQXCUNUAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220627
SCANS=9144
128.047958	119.259247
183.05809	171.333817
197.07547	50.446735
224.089645	174.283005
231.08931	108.089149
249.080673	99.900955
251.097015	1023.206543
269.087769	445.862793
279.095184	95.512459
347.132996	207.200226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220628
PEPMASS=267.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Propanol, 1-(1,2-benzisothiazol-4-yloxy)-3-[(1-methylethyl)amino]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1c2cnsc2ccc1
INCHI=InChI=1S/C13H18N2O2S/c1-9(2)14-6-10(16)8-17-12-4-3-5-13-11(12)7-15-18-13/h3-5,7,9-10,14,16H,6,8H2,1-2H3
INCHIAUX=JCMBRWFSEQUKDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220628
SCANS=9145
35.99934	110.123306
39.023018	436.450409
41.038651	1084.561035
43.054176	842.333374
44.048851	464.491364
44.979076	236.76152
56.049339	12268.431641
57.057026	279.230255
58.064953	2983.830078
58.068634	235.447998
58.994499	93.40358
68.978951	193.991257
72.08033	1588.598999
74.059494	4113.656738
77.037964	186.273361
81.032654	241.738342
84.079819	610.733948
90.033432	971.572754
91.053741	2136.087158
92.049339	151.112167
97.010414	543.006104
97.028091	177.188614
98.095711	592.778381
100.1119	1131.809814
102.045372	299.443268
104.048744	88.257431
106.994339	666.803101
109.010147	2325.930908
110.004898	68.594955
116.106674	2100.677002
117.057777	283.066162
118.027702	358.179413
119.036003	669.924255
119.050255	93.035683
120.044533	89.423187
122.005722	446.486511
123.027519	179.164627
124.020546	809.532654
125.00515	1435.038086
128.048889	475.857178
130.064621	251.933945
134.005066	2648.634277
134.030426	21.602459
135.026215	1383.738525
136.021362	2377.016602
148.021225	224.750931
150.036026	81.644135
151.006836	566.117493
152.015991	14545.279297
152.030212	109.870346
157.05127	510.682404
160.020416	92.53569
162.012817	268.674683
162.036926	2516.544434
164.015625	2341.546631
164.028061	44.172604
175.007828	361.039276
178.032593	3891.6604
190.032059	5703.409668
208.04071	224.49057
225.06987	1558.423828
267.116669	1547.547363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220629
PEPMASS=322.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tivirapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3
INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)
INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220629
SCANS=9146
39.022953	1398.672485
39.027058	164.948257
41.038738	2439.96875
44.979801	106.540901
58.064758	1852.306885
69.06945	8778.673828
69.077682	154.390549
153.020737	752.638977
161.015961	104.13649
162.023911	198.025009
169.983368	340.106384
178.043335	140.493439
184.99382	106.174644
196.99353	12317.587891
197.011703	41.066383
202.054565	160.817535
211.010986	96.125084
235.010208	130.369415
237.023788	1269.985352
252.034912	265.991333
254.051498	7565.840332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220630
PEPMASS=446.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
INCHI=InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)
INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220630
SCANS=9147
21.814171	48.295612
42.033344	538.731506
44.049946	52.727665
46.064674	131.95369
56.047554	216.57132
58.064861	28558.148438
58.073784	209.275772
72.0802	509.602264
77.038544	81.991669
91.053993	154.80925
94.041641	77.376709
103.021431	90.356064
105.045197	56.315578
107.048721	271.899872
115.054932	42.255997
119.048668	70.484886
121.063919	89.865181
122.03746	113.757538
131.048828	279.823792
133.028412	87.467789
133.06311	188.446869
135.04274	175.839493
135.080917	98.26107
138.067688	90.282944
147.042419	66.198662
148.01442	111.238266
148.047592	57.336308
149.060104	87.153061
150.03157	172.76297
151.073761	317.017029
159.045074	45.059422
161.059494	162.293076
163.038788	210.080093
165.020554	74.363548
165.054108	1212.388428
165.068253	88.463806
173.060867	59.992245
175.039078	39.377769
175.075363	312.398254
176.046539	62.662067
177.016541	55.555367
177.055389	141.275192
177.090912	116.238411
178.060287	134.753616
178.077042	67.136879
179.033112	59.300297
179.070694	94.975166
189.054611	620.212769
193.049866	1555.141479
193.085388	119.41983
194.097626	39.593273
203.070129	207.299744
207.064026	1088.358154
207.083206	64.924461
209.044113	481.060486
217.048889	239.779083
218.081543	174.752319
220.096375	199.352615
221.05957	70.779282
233.059113	75.13781
233.10556	1337.937256
246.113937	109.017662
247.074005	70.666672
247.116776	86.093758
248.081253	49.960754
249.054382	53.16824
251.068298	73.843788
252.075409	69.583305
262.062988	215.137924
264.079651	130.78476
267.101929	78.463753
275.070587	74.06131
277.084045	133.338852
279.101593	188.149597
281.117279	160.722214
292.072174	519.063843
295.090393	94.641106
296.1026	166.365799
297.07547	72.523499
297.111511	236.575989
299.091766	209.828568
302.058136	234.115082
305.077972	75.955215
307.060852	113.043678
307.096893	643.331848
308.102478	876.950317
309.077057	237.946106
310.085358	55.272377
317.074432	81.258614
320.063965	89.62458
321.073608	301.752991
322.083038	335.62973
324.098419	1851.014771
324.114136	48.956062
325.125214	56.596958
326.077484	206.761963
327.084229	466.730713
327.088806	72.437309
327.114075	43.956417
327.121979	936.3927
328.091492	47.71014
332.059937	53.800869
332.070465	234.202927
334.082947	1072.587402
335.054749	227.731903
335.074158	69.277878
335.091187	2016.570679
336.071533	63.853161
337.072845	399.255676
339.122772	1109.822388
340.093445	568.221802
347.090088	110.767113
348.097717	129.87561
349.108459	394.178925
350.078186	2797.034424
352.093445	2548.437256
352.104187	399.349426
353.064606	71.525124
354.067444	47.053196
355.118073	3660.458984
365.101837	9119.212891
366.133789	55.738987
367.147247	60.235073
368.089325	540.455078
379.140045	70.663506
380.146576	90.316772
381.153625	42.762234
383.11203	8545.530273
383.128601	83.391388
395.138092	42.803848
401.120117	264.654938
410.16098	595.967285
413.149231	383.515411
428.170593	5792.475586
428.200043	61.680626
446.180634	4337.559082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220631
PEPMASS=353.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-37370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
INCHIAUX=FLTBEMVEAFMWDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220631
SCANS=9148
43.017746	487.527374
44.049259	68.475807
65.038612	59.366245
80.048843	205.043182
82.064682	1198.841675
82.077278	42.300869
86.059822	606.278076
93.057442	169.925034
124.077194	58.599541
130.064011	50.37727
131.072754	41.518604
142.075974	47.689056
192.079926	46.743713
193.088013	135.866684
214.040482	236.393646
214.048447	55.922291
217.089508	44.483578
219.100006	100.040787
226.041931	47.691143
228.050888	29.881046
228.058182	231.215912
229.066513	270.004822
230.053574	33.799671
230.097641	83.122162
231.063004	82.405739
231.104965	332.683594
243.102081	39.401695
244.106186	16.276087
244.113434	159.464798
246.126144	152.832123
252.058685	171.211533
253.062027	221.807358
257.121552	13.107915
258.127289	1957.294067
259.118042	84.273773
259.135895	10673.556641
259.152679	71.179428
259.157379	55.499641
266.073456	554.50238
267.071381	70.782639
267.081299	2367.957031
267.099121	112.410812
268.091309	276.8302
269.078064	266.653015
278.074219	172.856766
279.071777	34.398209
279.081604	1822.993286
279.094879	38.069981
281.076355	207.837143
281.097046	2072.559326
282.103729	3369.187744
283.094269	200.349991
284.114319	54.888065
292.085541	280.258667
292.098419	103.605377
294.088562	127.505119
294.104492	13745.344727
294.12674	112.649483
296.119812	65.446869
309.112732	196.36142
311.131165	6657.271973
312.142883	22.024677
313.118347	83.947777
318.173096	211.563522
335.130341	71.845184
353.128296	33.571716
353.141998	12614.587891
353.160736	93.261292
353.171753	22.134052
354.131836	203.587524
354.50238	32.480465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220632
PEPMASS=376.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
INCHI=InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2
INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220632
SCANS=9149
35.620247	70.0
55.054714	87.0
56.632095	11.0
59.95459	40.0
67.053345	135.0
77.037521	657.0
78.124985	40.0
83.970703	124.0
89.03756	138.0
95.050453	85.0
104.049278	114.0
112.109016	91.0
114.582024	29.0
115.974907	50.0
116.050659	945.838379
117.05822	100.0
121.10112	65.0
128.059937	56.0
130.029068	1631.0
130.040375	115.0
130.122772	105.0
142.052612	315.0
144.042267	42.0
154.590347	21.0
165.06897	111.0
166.373077	54.0
167.072723	101.0
170.049118	240.0
170.057999	110.0
192.080597	395.0
208.806915	11.0
218.085373	146.0
218.561447	87.0
219.090408	1078.0
219.100464	72.0
220.075638	298.0
247.086609	13300.631836
247.107544	11.0
247.562027	22.0
248.097992	237.496933
248.125778	42.0
248.452454	26.0
248.596054	20.0
248.764481	20.0
249.143631	12.0
253.453339	11.0
297.839844	11.0
399.320099	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220634
PEPMASS=446.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=752239-85-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
INCHI=InChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)
INCHIAUX=RIIDAVMUCMIWKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220634
SCANS=9151
52.017746	195.784943
53.0257	500.064514
59.048237	49.421116
68.997383	177.109726
69.044395	29.761816
80.036659	1761.662964
80.041763	74.69384
91.053719	20.10511
96.054199	202.342346
98.070984	835.542603
99.055153	207.424774
102.045776	127.679031
108.020668	167.667191
115.054138	98.150826
116.062836	219.413116
124.050583	1267.072876
127.052399	33.836636
128.060913	670.639282
130.040375	56.499996
131.047211	134.129929
156.057709	286.931793
157.057632	67.584274
183.066208	149.869446
184.052246	2313.163574
186.06749	300.930695
210.055771	66.570335
211.062912	672.804321
213.056015	41.983398
263.038666	255.456451
265.054108	129.592239
281.046875	58.035557
291.032471	3667.634521
291.100311	488.901703
291.109253	48.034695
292.027588	53.706043
309.114166	44.390533
321.08139	38.414818
331.063599	59.03508
342.092102	40.722584
349.0737	1262.586426
349.08313	65.000435
350.08316	62.26141
370.045227	62.479313
370.054382	55.102608
370.085388	17885.503906
372.370819	12.621051
388.096771	4296.412109
410.114075	241.095154
428.109924	194.786407
428.127991	9391.144531
428.147491	31.156826
428.159332	31.179626
429.168854	22.730457
430.12323	255.145248
446.08963	52.884117
446.138947	2050.63501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220636
PEPMASS=566.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-211803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1
INCHI=InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
INCHIAUX=VMJKUCKTXMESQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220636
SCANS=9153
42.033875	48.008831
51.02306	29.138964
55.054153	215.518234
56.049149	258.05835
57.069778	35.763561
67.056366	119.945366
77.038368	380.853119
79.054131	867.787231
84.08036	1628.614746
106.06469	3989.262695
107.06086	26.825743
133.989746	25.977959
133.9991	59.709862
134.010696	51.286724
134.023605	66.945465
134.038757	40.4268
134.043716	43.587318
134.050018	84.497459
134.059616	47940.363281
134.068802	56.589211
134.074203	240.332718
134.083374	29.57493
134.396194	33.016254
134.628098	15.635626
134.649719	16.583227
134.777176	10.067773
134.863235	11.807438
134.883438	16.18449
134.926605	22.910578
134.945648	16.985592
134.960495	13.88376
135.010071	12.951755
135.023941	10.174968
135.03009	14.111998
135.044022	21.743483
135.054108	81.537613
135.19606	13.145406
135.737747	11.728757
136.06189	98.455688
146.062057	34.538094
175.089279	24.940163
217.132858	138.383362
217.136963	44.210346
218.13591	10.32916
218.142456	36.266689
350.097351	1426.303711
351.088226	49.919895
351.109406	17.660982
352.094208	487.586243
362.098999	45.98439
376.108398	52.60928
376.114197	44.313328
378.1138	32.955669
378.119934	38.792068
388.111969	29.962084
431.162018	24.061474
433.171112	1924.678101
433.187134	56.010815
434.159058	56.167221
566.204773	104.154221
566.226501	1342.121094
566.250977	20.673428
567.233093	170.324738
567.251648	33.111115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220637
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220637
SCANS=9154
65.038345	87.436745
68.995743	142.321365
82.94519	34.86105
85.045929	62.655548
117.058037	87.601555
126.011482	48.81081
130.064941	173.108734
151.004608	68.117989
164.02536	32.48645
168.081177	80.105019
169.007172	92.599487
170.094162	175.826431
176.025085	79.981956
178.065063	73.895081
178.99852	277.659973
179.007401	119.71788
182.018875	240.202667
184.995651	159.305786
190.040695	140.76619
190.048141	82.629265
198.052658	438.127441
198.071045	217.019211
200.006683	109.101219
203.047607	73.607971
205.066467	81.328979
207.033676	85.116905
211.057953	41.102539
212.005661	112.659164
214.041153	329.722656
219.029297	93.547714
228.997818	154.970917
232.014191	1353.420166
233.046417	79.799637
234.04744	435.870178
239.092438	84.49778
243.012375	289.930023
245.021805	241.737671
247.023392	130.036438
249.003937	1413.212036
250.997864	66.706497
254.055374	98.253006
274.059998	727.725159
317.066132	623.008484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220638
PEPMASS=445.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL84619 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2cc(OCc2nc3ccccc3cc2)c1
INCHI=InChI=1S/C27H28N2O4/c1-3-17-13-20(32-16-19-10-9-18-7-5-6-8-23(18)28-19)14-22-21-11-12-33-27(4-2,15-24(30)31)26(21)29-25(17)22/h5-10,13-14,29H,3-4,11-12,15-16H2,1-2H3,(H,30,31)
INCHIAUX=ADGHWUIFRLQCKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220638
SCANS=9155
43.016975	136.092911
55.053547	130.149872
57.033424	1247.194458
80.04966	139.167099
81.032089	307.786438
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115.037689	103.118019
115.054199	1777.128418
116.049858	347.852753
117.071609	170.037094
128.049332	646.587036
129.069443	219.60997
130.064651	1761.434204
130.075882	329.921692
131.08609	332.186035
132.083923	193.590103
140.049469	468.462738
142.06456	5331.222656
143.027618	27.683027
143.063309	160.354065
143.072845	85592.820312
143.086685	1585.94104
143.177933	46.385914
143.420334	136.007874
143.428131	81.671036
143.907745	44.919071
154.064545	344.659058
155.072617	108.899216
156.081192	1201.184326
158.060959	101.282501
158.096298	3692.459473
158.11351	93.685654
159.066971	228.392563
160.074921	616.792786
160.114014	107.167107
167.075287	288.55072
168.081009	1602.101562
170.060043	144.945679
171.069016	466.046875
172.074707	1504.259033
172.111801	181.633942
174.091553	5197.092285
181.08989	276.462738
182.096008	890.164795
183.068756	53.582241
184.075012	176.143127
184.110443	65.6287
186.09108	4996.68457
186.101639	160.527908
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195.105392	130.395279
196.077942	347.209442
196.113495	308.184998
198.089233	184.739975
198.127884	462.559387
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200.107498	570.030701
203.09462	161.09816
204.101608	260.704376
208.113495	177.818283
210.091751	212.460098
210.127304	228.339447
211.099106	321.597504
212.071335	278.44812
212.105957	312.900146
212.143204	371.143127
214.086182	940.822021
214.12326	1339.321777
224.105896	488.993256
226.123535	713.757141
227.09404	259.106049
228.100708	168.4496
228.139282	736.58075
229.109787	992.815857
230.152878	366.46936
238.085556	87.95092
238.126282	369.74823
240.138138	1081.116333
242.117645	9819.416992
243.342697	27.481453
243.481216	65.319595
244.038422	29.149868
244.13295	4824.191895
245.1035	80.714874
254.117828	679.051025
256.090576	105.599472
256.133301	1568.621582
258.148743	6048.929688
266.11795	260.987854
272.129089	1581.907593
273.101105	621.204895
274.106598	3455.015381
282.114777	783.224487
284.128845	1104.679077
300.12616	886.427185
301.168549	1235.814941
302.139038	7903.932617
303.152649	168.175507
311.156494	581.402649
329.164337	25898.304688
329.187134	160.333084
330.29422	16.366055
357.158386	109.916451
371.178467	132.899216
371.211853	697.593079
383.212433	574.90448
385.190613	1457.515869
401.222107	1247.039673
415.200684	257.562988
428.207886	51.948296
445.212646	2671.334717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220639
PEPMASS=315.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=progesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3
INCHIAUX=RJKFOVLPORLFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220639
SCANS=9156
39.0229	184.867142
41.039391	344.369873
43.01775	1399.835815
43.020828	97.287483
43.054253	65.083778
53.038795	144.67659
55.018269	371.092804
55.054111	348.046539
57.033413	44.00156
65.036339	40.34214
65.039261	88.063232
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69.070175	669.34314
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77.038498	771.894958
79.053734	3079.258057
79.063568	68.478004
81.033501	148.023819
81.069633	3088.600098
81.07811	52.250458
83.048973	672.815552
83.086487	95.485611
85.064743	146.89061
91.053917	1078.856567
93.069649	769.853516
95.05085	83.831337
95.085449	1236.347656
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104.058243	19.053024
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107.085693	541.984802
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109.099533	149.440125
109.149757	11.022601
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113.09565	52.696072
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119.085129	512.178894
121.064285	129.177155
121.099907	509.400024
121.105919	54.768604
123.080345	1620.022827
123.117935	62.327839
128.062332	26.740215
129.06778	118.094559
131.079117	49.535244
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133.102264	506.187714
135.081528	34.585892
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141.07193	41.352032
142.07843	90.138664
143.083328	111.171036
145.097839	323.105225
145.101501	89.17646
147.116959	325.149689
149.132507	147.743912
151.110992	73.455643
156.091446	84.825317
157.100479	260.943451
159.115677	321.023468
161.131897	290.454712
163.111282	132.333618
163.148499	55.020821
169.101395	53.01902
171.080719	37.168579
171.117584	178.361938
173.132019	440.574951
175.110901	46.515526
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177.12764	179.44165
183.117065	96.082977
185.132721	98.786072
187.111115	132.414322
187.150208	107.019958
189.126205	79.50547
189.160919	105.154861
191.143723	65.746651
197.132736	134.478958
199.147583	90.531387
201.158585	43.031055
203.14505	18.619944
209.134918	52.236897
211.146622	64.986237
213.126801	82.23571
213.164429	107.332794
215.178741	103.773705
223.14418	21.754877
227.148422	53.948292
227.178329	46.282867
233.188477	57.878513
239.177689	331.485718
241.160965	80.010468
251.181046	60.89439
253.196716	71.432686
254.201508	62.324368
255.176529	26.040092
255.210876	505.671783
257.190094	91.564178
273.218567	73.80999
279.212006	110.939682
297.220764	243.346359
315.232635	357.275452
315.245728	26.672796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220640
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(N2CC(CN3CCN(CC(=O)O)CC3)OC2=O)cc1
INCHI=InChI=1S/C17H23N5O4/c18-16(19)12-1-3-13(4-2-12)22-10-14(26-17(22)25)9-20-5-7-21(8-6-20)11-15(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)
INCHIAUX=BXTGCIBGRDGLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220640
SCANS=9157
43.023849	68.041336
56.044598	64.386803
58.061054	387.153656
68.045822	99.524284
70.061951	929.035217
72.078026	136.810608
82.062439	306.895905
84.078712	190.617676
86.058304	62.006741
86.093857	100.526581
96.079811	162.290115
97.074638	365.517487
98.082138	1342.428711
106.064362	120.920471
111.090828	202.167923
113.106514	259.076294
114.054657	164.586029
117.055634	51.48724
120.081009	82.850563
124.098839	296.3573
126.090508	72.436745
130.065948	68.651482
131.060364	725.251465
131.072052	68.420921
132.081451	143.336823
148.087006	1213.212524
157.074493	179.636353
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171.11084	140.108963
174.104431	376.90274
183.111786	86.714172
201.122528	51.579342
260.186646	72.470139
261.134247	117.885139
261.143188	62.266598
274.202393	181.165863
299.151825	276.145142
304.175323	432.740845
316.173553	209.029251
318.1875	181.076859
318.195465	96.341667
345.156769	408.515259
362.181213	1366.097656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220641
PEPMASS=313.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOTIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1
INCHI=InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
INCHIAUX=YDDXVAXDYKBWDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220641
SCANS=9158
42.026226	282.592285
43.02206	2610.150635
44.042263	74.092453
44.972633	1878.70813
57.040337	246.352127
58.990574	107.956276
61.007221	329.531738
67.025131	88.004997
68.020668	1020.611145
69.041481	2412.746338
70.991653	11878.241211
79.027092	517.2854
82.038094	544.396057
83.058235	210.695541
85.048683	3363.355225
85.057343	30.884169
86.004066	4671.20459
87.002518	209.893204
99.065384	857.765259
100.085304	85.379204
101.015785	299.741028
102.0103	151.14093
103.032036	94.972748
110.999855	1224.712036
111.006706	83.907532
113.015915	32636.105469
113.026451	121.088409
115.010185	491.545135
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125.081955	233.25354
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128.026382	234.504745
138.01178	14525.631836
144.986176	223.770874
155.0383	20073.798828
155.052124	69.645828
157.034744	258.510071
157.05629	162.108765
159.069778	694.642578
164.08075	65.143883
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180.034088	1245.100342
192.03569	81.555557
195.042419	94.846077
198.015442	746.901367
212.004425	311.498535
212.029099	60.191528
220.050751	249.70723
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240.038589	271.23761
254.052673	395.511627
265.030945	315.263824
271.082794	142.058228
296.077515	593.45813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220642
PEPMASS=279.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
INCHI=InChI=1S/C16H26N2O2/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13/h7-10H,5-6,11-12,17H2,1-4H3
INCHIAUX=OWQIUQKMMPDHQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220642
SCANS=9159
26.730988	28.584574
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38.004429	122.147667
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39.015594	239.457214
41.031319	989.197754
42.027885	165.223923
44.043354	166.079147
45.026928	320.516144
46.05854	69.761627
56.044777	354.345367
58.050678	28.941307
58.060459	7110.563477
58.068832	84.426979
64.014473	78.736382
65.034996	10762.217773
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66.029518	173.19368
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69.066719	1846.591187
70.062111	632.137573
72.077827	1138.602905
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77.03566	239.675766
84.078644	1009.479187
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86.094498	49640.28125
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92.008385	28.585733
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92.039635	27.273203
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120.043808	130146.773438
120.05722	2015.564819
120.361725	177.83812
120.368622	71.087715
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120.626823	24.834295
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120.704514	29.467379
120.721962	22.808874
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120.920998	32.959503
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121.122818	14.541436
121.185745	11.650312
121.204918	31.152811
121.353889	25.909668
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138.055084	1206.206543
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160.16922	3156.143311
160.184586	39.182301
206.117599	1500.197266
206.132416	47.020973
279.207153	395.602661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220643
PEPMASS=356.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-2486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccc(N2CCN(c3ccncc3)CC2)cc1)CC(=O)O
INCHI=InChI=1S/C20H25N3O3/c1-16(14-20(24)25)15-26-19-4-2-17(3-5-19)22-10-12-23(13-11-22)18-6-8-21-9-7-18/h2-9,16H,10-15H2,1H3,(H,24,25)
INCHIAUX=RVVTUJLHUHZYOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220643
SCANS=9160
43.00993	89.2994
55.048798	269.13974
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78.031502	126.582832
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338.186035	721.246216
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356.222748	104.946098
356.787445	18.133734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220644
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=URCVCIZFVQDVPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220644
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202.077209	16.779001
202.320908	13.345774
202.618973	21.247358
372.100464	395.368134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220645
PEPMASS=347.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutrimazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
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INCHIAUX=QHMWCHQXCUNUAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220645
SCANS=9162
183.058609	155.052734
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249.08168	61.815796
251.097443	1282.24646
269.089813	187.066666
347.133209	316.628021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220646
PEPMASS=322.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tivirapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3
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INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220646
SCANS=9163
36.999203	263.807617
39.015388	1512.385498
41.031322	3183.78418
44.973484	112.52243
58.060638	2161.256348
69.066963	8034.112793
112.005127	83.192398
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178.041595	186.038025
196.993576	14231.038086
202.056793	190.227737
204.045105	224.021286
207.984772	96.706467
235.008682	88.376427
237.025574	1827.935791
252.034821	177.403046
254.051254	9140.745117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220647
PEPMASS=446.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NARCEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(C(=O)O)c(C(=O)Cc2c(OC)c3c(cc2CCN(C)C)OCO3)cc1
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INCHIAUX=DEXMFYZAHXMZNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220647
SCANS=9164
42.027504	407.714691
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327.086517	420.69165
327.121613	822.143921
332.068237	271.99118
333.077454	72.426094
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335.054657	218.878708
336.088135	84.744537
337.073761	128.893387
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338.12085	66.143562
339.123291	806.218567
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341.102173	465.231537
349.105499	364.895172
349.113831	77.363548
350.078613	3002.979004
352.093262	2512.351318
354.108124	160.248749
355.11795	3755.090576
365.102325	8957.115234
365.126129	104.309326
366.134613	59.181492
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383.112579	8011.175781
383.128357	83.65593
383.141541	81.558151
385.117004	83.838341
395.134308	76.860397
401.123627	395.390015
410.158508	555.872375
410.176147	58.047302
413.149597	309.272644
428.170868	5195.940918
446.181213	4240.499512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220648
PEPMASS=353.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-37370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
INCHIAUX=FLTBEMVEAFMWDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220648
SCANS=9165
43.010895	319.438782
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253.064163	232.950195
257.117889	89.627228
258.127777	1692.043945
259.117371	50.96793
259.121948	45.408798
259.135101	8737.892578
259.151703	43.47451
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267.079407	1681.516235
268.088287	390.795074
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278.074646	77.874718
279.081024	1222.367554
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281.08078	255.941116
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282.104828	2679.182373
283.091064	55.599022
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292.087555	242.885391
293.947083	15.075585
294.043243	25.738623
294.103943	10634.928711
294.123138	80.433701
310.126465	99.970734
311.130798	6131.473145
311.156494	39.845528
318.173157	442.666779
352.95871	25.919022
353.126099	44.846413
353.141144	9334.172852
353.154694	54.974915
353.160828	19.284227
354.130829	91.712433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220650
PEPMASS=376.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c2ccccn2nc1-c1ccccc1)N1CCCCC1CCO
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INCHIAUX=OPLOPFHUHFGKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220650
SCANS=9167
51.016922	228.87883
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248.786804	12.968512
249.100021	118.691521
249.154343	15.856893
249.175888	23.42967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220652
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=752239-85-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Oc1cc(C(=O)Nc2nn(C)cc2)cc(Oc2ccc(S(C)(=O)=O)cc2)c1
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INCHIAUX=RIIDAVMUCMIWKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220652
SCANS=9169
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446.138428	2179.711914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220653
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AWZMTWHHQXOWQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220653
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235.097748	829.076416
369.196533	946.483215
412.206482	46.578331
412.212372	244.999969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220654
PEPMASS=566.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-211803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N)c(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cc(Cl)ccc5)cc4)CC3)CC2)ccc1
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INCHIAUX=VMJKUCKTXMESQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220654
SCANS=9171
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483.163025	29.307901
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220656
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220657
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220658
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220658
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016220659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220659
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185.083466	288.004242
185.095947	6497.900391
185.109818	97.949005
187.112442	830.51947
193.101654	66.459549
196.089188	268.741425
197.095581	1302.875366
199.111755	3482.091797
200.119339	264.536652
211.113205	215.628677
212.105698	67.912285
212.111954	65.512543
213.128494	704.00769
214.122238	108.272102
225.125748	443.212311
228.140579	484.084747
242.153702	4816.007324
256.173584	117.918419
282.185272	4191.950684
310.173828	89.041443
310.194214	118.891174
310.216919	105502.195312
310.237976	3565.466064
310.5755	65.282791
310.728882	122.008888
328.104095	123.874588
328.197784	80.497826
328.2276	16878.226562
329.250275	87.081642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220660
PEPMASS=402.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=riviciclib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(c2c3oc(-c4ccccc4Cl)cc(=O)c3c(O)cc2O)C1CO
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INCHIAUX=QLUYMIVVAYRECT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220660
SCANS=9177
36.967724	37.891487
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58.064842	96.322556
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81.033569	50.206409
81.057205	332.221008
83.0494	155.083328
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91.055054	185.885696
93.033501	240.678757
94.063919	237.042206
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103.053123	100.403465
107.048843	277.906464
112.076912	129.728668
114.09108	240.569016
115.058731	53.927727
119.049164	75.091469
121.027298	89.469055
121.067039	27.0781
123.006691	163.315857
131.048447	259.659729
134.059875	54.111488
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137.013809	54.765392
138.994766	1171.72998
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140.992584	164.751801
143.047943	153.885468
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149.02298	196.461014
153.018753	159.843445
161.058899	78.194153
162.090698	51.585369
162.993927	191.709
163.037125	177.782608
164.988846	121.077423
165.018219	765.080261
177.055145	270.890686
179.033585	169.679398
181.007019	42.512627
183.02832	93.913506
187.039047	131.773788
189.018036	111.215996
191.026672	74.47213
191.034256	81.721588
202.049911	77.837685
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217.049759	99.723412
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248.083588	30.82457
248.092117	123.284241
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289.026245	1852.889893
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301.025909	2071.706055
301.034943	64.383972
303.023529	55.397068
311.047485	325.83017
313.024841	521.813599
313.034851	72.632004
313.054962	38.489372
313.063812	41.027046
315.022186	149.6026
315.041901	1515.558716
317.036682	336.442444
324.051514	65.585022
325.02359	36.864388
325.029236	202.052612
325.062592	191.136154
327.037262	136.720276
327.043213	889.263123
329.04187	29.117222
329.056274	947.746216
330.036499	18.750772
333.035248	103.710258
341.032898	87.242851
341.057098	7497.675293
341.072357	114.386925
342.091736	51.623981
343.036591	302.04071
343.074066	29.83074
344.233734	18.769981
353.055481	848.634338
355.053101	194.528412
355.070984	56.399616
356.071381	42.324364
359.067932	22030.269531
359.090393	179.435043
359.103058	56.884598
360.542694	23.632725
360.56955	23.124409
360.779083	15.730402
363.770691	13.594563
369.075867	261.196838
371.068207	794.27478
384.09964	3651.520508
384.120087	56.495152
386.094574	90.113274
402.109985	11771.933594
402.13446	98.089767
402.572449	30.866302
403.379364	12.785694
404.132629	60.378315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220661
PEPMASS=452.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL130617 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1
INCHI=InChI=1S/C25H29N3O5/c1-2-32-23(29)14-17-13-20-15-21(7-8-22(20)33-16-17)27-25(30)19-5-3-18(4-6-19)24(26)28-9-11-31-12-10-28/h3-8,15,17,26H,2,9-14,16H2,1H3,(H,27,30)
INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220661
SCANS=9178
39.022732	62.610306
41.038921	123.907486
42.034641	198.253189
43.054852	134.528214
44.049828	808.489258
45.033047	273.257355
55.018562	78.117516
60.044029	60.173409
68.049385	41.239841
70.064812	3362.347412
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86.060379	202.015854
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102.032639	99.335297
103.03968	67.423363
104.048309	185.366653
107.04921	123.19796
116.056175	51.890732
117.070229	115.607933
120.042282	35.659332
122.060928	90.50238
123.043839	88.266144
127.052841	132.552032
130.028336	4189.581543
130.03923	183.581772
130.066757	12.918378
131.027695	84.35524
131.048721	195.80275
135.080734	77.396667
145.065247	945.253113
145.074753	44.874058
146.059525	225.010056
160.077011	72.74424
161.084305	74.460373
163.075745	64.929237
174.055649	27.557823
189.076523	46.795673
190.104935	104.618393
190.111572	236.620209
251.074585	43.417568
273.105621	40.537468
275.080627	39.571133
276.09024	31.297083
277.096924	59.683674
291.109558	172.728638
301.097992	117.485237
319.106995	456.699677
320.11261	16.481831
338.150391	555.982239
406.167603	49.140049
406.175568	182.201553
424.186188	2393.425049
424.208313	69.188698
451.485443	32.266701
451.974304	13.392365
452.17868	184.981659
452.21817	22508.050781
452.241028	208.744492
453.315735	25.431734
453.377808	34.750099
453.483246	13.277319
453.508301	13.73735
453.735535	12.280565
453.775909	14.721223
453.987122	11.104644
454.369049	34.868122
454.382843	23.218636
454.730774	13.819692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220662
PEPMASS=543.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161515 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C30H43ClN4O3/c1-4-15-35(16-5-2)30(37)28(32-29(36)25-9-11-26(31)12-10-25)23-24-7-13-27(14-8-24)38-22-6-17-34-20-18-33(3)19-21-34/h7-14,28H,4-6,15-23H2,1-3H3,(H,32,36)
INCHIAUX=DVHCEKUCDBLNDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220662
SCANS=9179
56.050037	111.482002
58.065571	505.759521
60.080986	764.288391
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72.079697	89.192757
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102.137794	131.529922
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125.014641	675.421936
127.011673	185.42131
138.993896	5794.608887
139.00882	77.566628
140.990952	1638.706543
141.138458	4376.043457
261.195343	412.107574
272.174866	463.698212
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398.198914	958.717102
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414.213959	212.035583
416.193115	1855.151489
442.18866	4319.307617
444.188232	1884.047852
543.308655	1565.924805
546.31311	124.891167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220663
PEPMASS=351.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylidene dicoumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C20H14O6/c1-10(15-17(21)11-6-2-4-8-13(11)25-19(15)23)16-18(22)12-7-3-5-9-14(12)26-20(16)24/h2-10,21-22H,1H3
INCHIAUX=CPDOMNNHJSTWKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220663
SCANS=9180
21.193495	11.0
25.264858	11.0
38.01466	118.0
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107.085686	135.0
115.052727	63.0
121.028015	2030.0
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121.102348	80.0
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149.061157	68.0
163.038879	2639.408936
168.086807	83.0
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181.083832	93.0
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189.053558	436.0
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292.158844	100.0
333.157867	11.0
344.361969	11.0
352.214294	127.0
359.243622	15.0
489.796326	11.0
855.542603	11.0
903.213562	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220664
PEPMASS=294.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMITRAZ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(N=CN(C)C=Nc2c(C)cc(C)cc2)cc1
INCHI=InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
INCHIAUX=QXAITBQSYVNQDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220664
SCANS=9181
93.06974	100.0
105.07016	147.0
163.122986	263.0
253.155624	108.0
255.171265	21.0
275.300659	11.0
286.705353	11.0
1236.405884	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220665
PEPMASS=385.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Secoisolariciresinol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1
INCHI=InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
INCHIAUX=PUETUDUXMCLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220665
SCANS=9182
91.053429	86.989464
122.036591	95.239624
135.079895	39.331421
137.059036	328.557343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220666
PEPMASS=363.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Secoisolariciresinol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1
INCHI=InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
INCHIAUX=PUETUDUXMCLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220666
SCANS=9183
29.714321	11.0
33.680759	11.0
47.745537	11.0
61.05608	11.0
538.545044	11.0
1069.869019	11.0
1187.134033	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220667
PEPMASS=524.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftiofur [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)
INCHIAUX=ZBHXIWJRIFEVQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220667
SCANS=9184
44.979889	124.393349
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80.04911	327.928253
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84.043579	55.86224
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94.029007	70.088844
95.01255	9738.87793
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95.060249	111.717781
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99.00058	819.376709
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100.020905	235.004898
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105.045792	103.820068
106.028954	49.098705
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107.059036	177.2612
108.041679	44.065407
110.004463	94.153618
110.990211	271.661407
111.00013	142.257812
112.02179	899.830444
112.03904	1074.551758
113.007492	66.257507
114.000191	525.406555
116.981705	139.439346
120.056389	55.67551
122.004509	59.564117
124.007797	312.624634
124.021034	436.99527
124.040016	136.952499
124.049675	67.115616
125.003799	9797.116211
125.013596	151.211624
125.993912	43.818989
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126.03817	49.784626
127.979591	380.732117
128.021088	61.812885
128.027893	164.377182
128.996857	63.9893
130.971649	64.650658
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137.016403	105.04071
138.000458	50.38044
138.012756	312.511536
138.01889	151.001999
138.065781	125.023643
138.996658	93.205849
139.032257	670.260071
139.048386	90.905945
140.016373	1282.935791
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140.999176	1837.978271
141.013168	78.064255
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144.022964	59.577782
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154.008713	43.250668
154.970963	69.622185
155.015137	336.544586
155.99324	67.573013
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156.022217	3718.753906
156.045441	73.942299
157.984451	79.163582
158.038666	61.853703
165.013229	105.05999
165.023865	120.938507
166.030258	1529.733887
167.014587	57.67141
167.027222	2243.581543
167.037338	183.0634
168.010544	167.727203
171.988266	500.710144
172.000595	66.661011
179.001312	166.752625
181.018341	262.54657
182.025223	768.033264
184.01976	216.256683
190.0392	65.791641
191.01355	63.465305
193.017761	484.571136
194.028427	56.38208
196.003723	80.792709
197.049088	1467.53418
199.994431	346.354431
201.043365	279.472656
202.027695	63.186646
208.997238	252.554688
209.013199	989.323914
210.02092	2044.754883
211.029953	405.602081
211.994766	481.128143
212.014328	119.554779
213.045471	87.10878
215.044479	60.449852
218.036133	62.849865
223.031494	50.60276
224.037735	170.762558
225.044006	349.700073
225.998291	422.614105
227.006104	1862.205688
229.000519	201.413864
231.058029	50.645153
241.020767	166.623962
241.038635	1511.276978
242.037186	82.389862
244.066193	242.366226
245.049576	166.869522
249.0271	141.214706
252.015793	64.020844
252.979996	189.392593
252.987869	151.147934
253.98497	55.680267
253.993149	390.092346
257.015839	867.455566
260.063995	127.329887
261.032837	82.657768
265.022369	52.769192
265.993561	127.783905
274.018768	58.364998
277.020355	370.693695
284.006927	205.071976
285.011108	903.281982
293.040527	231.520386
306.043823	45.511356
324.05011	119.313271
324.05838	194.685455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220668
PEPMASS=546.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftiofur [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)
INCHIAUX=ZBHXIWJRIFEVQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220668
SCANS=9185
125.003693	39.647884
147.994308	118.354065
248.98735	132.418015
263.004059	10.768771
374.034912	35.960304
546.0224	10.403796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220669
PEPMASS=379.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pravadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220669
SCANS=9186
39.02494	84.846275
41.038719	210.949295
42.033997	952.853882
42.037487	49.043365
43.054199	176.505646
44.049351	99.65097
45.033848	234.118988
51.023247	178.71077
54.033749	89.268364
56.048973	213.501633
58.065075	231.262482
64.030663	57.871693
68.049347	599.890747
70.064774	7822.020508
70.070419	104.289139
70.075233	61.983257
72.043564	84.899307
72.079697	20.478718
77.038368	11475.063477
77.048607	171.994125
78.054802	10.654544
79.053795	1568.369629
79.734116	13.255858
84.080246	2424.20166
84.089233	49.877617
85.052483	119.291397
86.062248	124.27153
86.095955	1275.335693
92.025375	3276.477295
95.049141	519.545471
96.079254	90.489273
100.075203	1634.474731
105.045715	404.08963
107.048653	7801.047363
107.057228	33.039009
108.058052	68.337105
112.071907	35.455841
112.0765	153.083771
114.062691	89.86676
114.082733	89.391281
114.091026	27042.638672
114.102913	311.768158
114.703552	21.73609
114.746071	20.621508
115.025772	20.310553
115.106644	88.946625
125.059364	1364.36853
134.856781	28.642981
135.026321	189.165863
135.043747	95366.523438
135.05661	2998.41333
135.235641	48.412777
135.382614	88.642166
135.389664	46.856583
135.613495	10.189859
135.654221	19.491693
135.673492	11.536964
135.713272	41.27227
135.787216	34.352619
135.855103	33.960098
135.897186	12.435331
135.907013	35.309422
135.913834	21.496464
135.92691	22.31472
135.941345	11.607078
136.005341	25.477413
136.08522	25.005093
136.1754	11.183983
136.2854	17.398758
136.381012	13.041703
136.795471	33.874496
137.607559	17.304001
184.07518	78.894875
261.117523	92.81842
264.101868	27.018583
280.129181	55.542271
292.131622	204.985306
293.134155	23.573044
379.204346	72.602859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220670
PEPMASS=401.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pravadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220670
SCANS=9187
42.801712	11.0
45.256756	11.0
57.744549	11.0
124.086411	11.0
202.002075	11.0
317.87973	11.0
419.315521	11.0
643.951599	11.0
644.015381	11.0
707.544434	11.0
1274.493896	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220671
PEPMASS=537.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semotiadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3
INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220671
SCANS=9188
39.022907	67.399704
42.028439	47.032478
42.034103	1284.421143
42.0392	72.972496
44.049728	674.703064
55.054028	69.510178
56.049328	561.291687
58.064964	4441.541504
58.0732	53.656807
68.996185	40.298199
70.064743	3188.807861
70.072517	53.197098
71.072693	10296.426758
71.079651	68.300667
71.084114	26.126724
72.06044	40.406162
72.08979	133.109436
77.038559	74.107513
79.053429	246.616623
82.064034	163.191422
84.080437	2248.938477
84.08934	49.274689
86.061249	31.524509
86.096382	996.319153
86.11039	40.818539
91.053261	93.042076
93.032814	36.692478
94.064507	483.970551
96.080315	107.780922
98.096123	1314.977417
98.108856	45.515026
99.098289	28.713673
100.111725	952.743042
104.055016	45.673737
107.04892	1055.123657
107.0728	369.502655
109.009636	30.231287
109.063675	47.301437
117.057381	56.981422
118.062691	90.728951
120.080032	40.411785
121.063545	85.99205
123.043213	179.151459
130.066757	32.997559
132.08197	26.55829
133.029114	111.306496
134.060516	40.245708
135.04361	4232.405762
135.05835	99.831223
135.080063	58.789055
136.021103	34.943291
137.022964	354.38562
137.058853	172.523422
138.03624	777.407532
146.059097	622.401855
146.064835	28.132256
147.048828	35.517113
149.028564	35.505711
149.059769	114.021873
149.095779	41.075649
150.036896	3614.45752
150.089813	44.259865
152.033035	75.563774
152.050949	34.857433
161.057175	31.892059
163.037308	61.249687
163.075668	77.142227
164.047913	412.612732
164.081558	137.905716
165.053802	1103.08374
166.03067	82.131699
167.014114	45.959774
169.031433	55.078377
176.051117	43.274132
177.090546	350.714417
178.031891	2244.348633
178.044769	62.722664
178.088196	30.831898
178.122345	30.557838
180.024704	38.111568
194.116974	44.671307
195.045807	37.775406
204.048172	86.726677
204.081985	38.941174
208.096542	5797.708496
208.106369	91.617691
208.131912	83.319481
209.120865	27.990753
218.060974	25.873484
221.140305	58.272018
222.148224	75.674164
226.089172	488.744446
227.082092	35.504089
228.082031	62.20639
236.119812	107.383736
236.128204	12595.598633
236.142319	71.511742
238.129333	28.517498
246.113693	39.817291
248.129288	121.864777
261.135956	86.780739
262.141846	185.274994
262.146637	54.308216
264.102264	62.380028
268.093842	56.540432
272.076263	53.903728
286.089844	34.84647
292.099792	220.560287
298.089813	104.815308
300.065491	38.141384
300.069885	32.774193
301.078186	135.07869
314.083496	46.587864
314.122345	103.764526
321.162842	49.038582
328.09967	244.947845
328.106781	55.167984
329.109344	33.267647
338.1203	27.990049
342.114899	429.056671
358.169403	40.004002
360.171967	26.153376
371.141388	51.73782
372.149719	833.806213
372.166656	41.116943
373.157715	259.421448
399.173096	5286.993652
399.197052	85.15271
401.169037	180.782532
537.205261	7493.483398
537.234985	113.759773
539.19696	169.542053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220672
PEPMASS=357.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=882531-87-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)cc2C(c3ccccc3Cl)=NC3=C(C)NNC3=Nc2c1
INCHI=InChI=1S/C18H14ClFN4O/c1-9-16-18(24-23-9)21-14-8-15(25-2)13(20)7-11(14)17(22-16)10-5-3-4-6-12(10)19/h3-8H,1-2H3,(H2,21,23,24)
INCHIAUX=UOVCGJXDGOGOCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220672
SCANS=9189
67.052849	17.366861
85.028831	20.558546
97.063408	23.861073
111.023552	58.597324
123.03241	41.302982
123.114433	11.027699
155.047226	43.710789
161.039276	74.133217
165.090439	15.42237
174.059219	151.442276
178.053574	45.414371
184.055695	165.421524
191.057999	27.243881
202.067169	82.337532
203.048935	196.66774
210.053802	101.796883
212.06604	61.783234
217.063644	58.398891
217.07753	51.506634
217.088791	11.840639
218.074783	100.045792
225.077744	120.404015
230.059692	669.72052
230.069565	23.717623
232.074844	383.282104
232.087311	47.179661
232.092575	139.430008
238.072922	76.875305
239.061554	35.525581
245.082275	679.094727
246.032639	104.280785
250.08905	93.801773
253.075897	68.274696
259.100128	37.653248
264.065582	44.777195
266.07547	40.438221
278.097595	134.115753
279.090057	74.687363
279.103729	1132.575684
280.103607	116.344849
285.058899	49.240509
286.066528	207.498611
289.054932	202.232086
290.09729	63.8885
291.102692	66.725052
291.107544	77.580833
293.10791	111.657455
299.047272	17.546803
302.112701	27.950148
302.118774	22.752094
303.125671	62.4091
306.090149	15.636846
307.095184	128.340118
307.101501	87.251663
313.062134	43.314201
314.071747	485.776428
315.054993	19.819557
315.063354	63.356915
316.063232	82.84716
321.111755	424.682465
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322.062256	39.444168
322.12207	878.551208
325.062866	37.915409
329.085144	126.320564
330.081146	152.176407
337.083221	13.582863
341.070618	43.567825
342.067902	1850.452026
342.073578	51.002274
357.090607	15181.856445
357.110748	50.60321
357.879211	15.465362
358.531982	15.135741
359.1008	51.226269
360.443298	16.213627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220673
PEPMASS=376.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220673
SCANS=9190
24.066887	11.0
50.586494	11.0
94.415512	11.0
105.065331	11.0
111.676537	11.0
114.77829	11.0
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226.725494	11.0
261.01236	11.0
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610.100525	11.0
652.942444	11.0
798.033386	11.0
1057.043457	11.0
1174.633545	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220674
PEPMASS=398.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220674
SCANS=9191
77.037865	38.546074
79.021019	43.257069
129.069641	68.245567
153.040634	46.743992
155.086334	47.75061
156.055939	271.106049
170.073914	36.267475
185.012222	71.280838
185.09491	414.296051
185.102249	95.748161
186.019669	314.205444
253.082413	56.491989
341.079315	34.070896
398.101807	258.102661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220675
PEPMASS=521.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
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INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220675
SCANS=9192
50.207058	59.794109
59.060791	48.529671
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80.049629	76.925163
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102.047295	73.132782
103.054398	751.452576
116.048637	80.460007
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120.068634	69.989357
121.075806	300.445984
127.044205	26.23649
127.054245	1326.803223
128.061462	3294.722168
128.072556	53.016586
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130.065292	3432.728027
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130.882629	19.181553
142.052521	246.23999
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155.061401	141.836502
156.066299	75.814087
156.947357	29.9296
156.957886	48.382889
157.043686	43.66703
157.050781	60.363213
157.063217	146.552094
157.076019	108388.765625
157.091141	1126.432983
157.211777	20.175949
157.29657	19.297739
157.439056	79.577431
157.446075	78.405884
157.600052	22.341393
157.778778	43.030693
157.819855	14.66738
157.844482	12.631698
157.851486	16.37558
157.865494	43.69413
157.882645	24.50292
157.89592	18.703913
157.963013	12.248462
157.991531	37.31953
158.007385	31.693565
158.023499	29.123014
158.030838	12.313848
158.064423	14.241286
158.096771	67.085869
158.176117	12.224672
158.223373	27.363264
158.237518	27.314621
158.260147	21.323076
158.437393	21.712341
158.466599	26.321905
158.534729	34.528759
158.582016	18.817116
158.692764	15.862447
158.856674	15.901428
158.939209	15.992375
159.069656	48.118271
159.192154	24.810871
160.222061	13.121259
166.072922	61.183151
275.059875	72.229401
433.140045	25.699375
461.139404	35.224804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220676
PEPMASS=543.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220676
SCANS=9193
43.017761	24.196445
80.948158	15.138003
109.064209	26.233625
157.075592	647.530396
281.125366	13.917692
295.112885	28.65177
501.112549	19.505133
501.120605	23.57963
501.130615	463.861206
501.134766	44.273342
543.162476	27.023209
543.170593	28.666164
543.182129	134.858597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220677
PEPMASS=469.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Derazantinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1
INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)
INCHIAUX=KPJDVVCDVBFRMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220677
SCANS=9194
56.049442	2836.722412
58.064835	2290.17334
59.049095	1712.607788
65.037712	48.075542
77.039955	13.372054
88.07531	8514.530273
88.087944	68.947189
91.053871	2479.419434
91.063484	67.673447
103.051842	33.32275
106.06366	32.921638
107.069962	47.821686
109.044312	117.74263
115.053352	43.402912
117.055641	36.210945
118.064705	235.375259
119.073051	118.884888
127.052544	105.679306
128.048676	134.946198
129.069183	24.27939
144.080963	82.251373
145.077255	64.376549
161.108826	162.233582
162.070023	94.218864
169.077515	123.829735
203.083038	62.083763
298.130859	40.21896
304.123138	48.458786
378.142792	39.472672
379.147125	2368.651855
379.170593	52.228432
382.171234	22480.791016
382.187042	21.091915
382.195312	162.764481
382.938324	20.038288
383.537354	12.255096
384.16626	59.873779
384.20697	12.884452
384.534424	13.904258
393.165833	118.469536
394.171326	12911.380859
394.186768	22.700413
394.195862	76.266792
395.198944	48.668728
396.196167	66.060638
396.766846	12.376534
406.169739	65.650604
408.186462	96.81469
408.191742	23.191626
409.189667	73.657219
411.198425	58.416813
420.184448	105.089714
421.188293	50.117222
435.200226	100.004791
437.21283	2118.368164
469.239258	5143.368652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220679
PEPMASS=596.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TKA-731 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1
INCHI=InChI=1S/C35H35N5O3/c1-38(23-24-11-4-3-5-12-24)33(42)31(22-25-18-19-26-13-6-7-14-27(26)21-25)39(2)34(43)30-17-10-20-40(30)35-36-29-16-9-8-15-28(29)32(41)37-35/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,37,41)
INCHIAUX=TWAWPCMBTNHLQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220679
SCANS=9196
184.112656	167.869965
209.056213	99.827873
214.097885	766.71936
214.111877	99.63237
236.078613	115.11132
242.088104	23.409729
596.265259	1027.998535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220680
PEPMASS=574.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TKA-731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1
INCHI=InChI=1S/C35H35N5O3/c1-38(23-24-11-4-3-5-12-24)33(42)31(22-25-18-19-26-13-6-7-14-27(26)21-25)39(2)34(43)30-17-10-20-40(30)35-36-29-16-9-8-15-28(29)32(41)37-35/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,37,41)
INCHIAUX=TWAWPCMBTNHLQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220680
SCANS=9197
42.034119	376.536438
53.038651	482.52533
53.046974	110.074081
65.038757	57.377579
70.064621	2247.36499
78.033989	245.867401
81.032921	1861.535767
82.0653	159.508347
83.060181	92.151154
90.033432	439.781281
91.054001	8059.023926
91.06852	143.110321
101.070686	251.93811
112.038658	65.513153
120.043846	188.002289
120.079582	105.118683
122.096542	7542.291016
128.062134	161.031387
129.070572	213.651779
136.075302	86.690628
141.068909	304.752686
143.085815	2752.323242
145.039352	6747.848633
145.051804	57.651817
146.050674	94.984711
146.059738	139.42836
147.055267	169.899689
150.091675	90.926414
153.069824	7984.17041
153.080231	118.117409
153.090942	70.244423
155.084976	2158.02002
161.08606	102.648285
162.067886	340.122467
164.071411	435.942566
165.073227	109.203911
167.086182	145.206955
168.073563	80.46685
168.08136	244.608246
169.088425	1487.786377
172.07605	1183.244629
173.079575	85.547623
174.06778	88.896248
181.062515	237.384964
182.097534	493.908783
183.985565	64.464447
184.073425	88.574814
184.080093	149.532913
184.098099	333.862976
184.112488	181615.515625
184.129089	4518.361816
184.229675	91.343735
184.505264	308.5159
184.513489	329.961761
184.819275	60.812824
185.057404	59.525692
185.12413	58.578903
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185.393265	59.797066
185.728287	63.530235
186.067505	152.521591
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194.097107	750.592346
197.069916	795.746643
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210.092529	92.06871
212.083984	67.320541
212.107193	1318.403931
213.931641	99.735512
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214.063278	80.84436
214.079468	289.191711
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214.115067	10761.563477
214.206253	63.858341
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214.320831	93.906204
214.521713	454.492157
214.530563	709.553528
215.043396	70.472008
215.082809	112.33223
215.514069	54.707611
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220.113281	128.378525
226.097824	2583.841309
232.110931	93.32077
233.093903	63.55727
240.101715	421.623932
241.104782	72.259254
241.977875	56.388386
242.073792	54.326447
242.093048	82005.242188
242.100922	171.581329
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242.543762	80.373177
242.553543	148.727432
243.079453	70.360809
248.143799	102.480743
254.115814	166.383102
263.154816	74.815575
264.138702	2962.137939
264.154327	174.592377
274.161346	279.528595
275.165161	75.71418
292.133514	4622.54248
302.154114	211.633423
304.14386	174.54216
332.139587	186.271317
333.196259	5719.226074
378.161346	142.448654
379.167419	74.859016
409.203644	530.149414
409.231628	57.435455
410.204163	186.952988
425.19812	171.267838
453.192383	2911.687256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220681
PEPMASS=325.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1
INCHI=InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
INCHIAUX=MWQCHHACWWAQLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220681
SCANS=9198
21.008814	21.0
30.081865	11.0
34.189442	11.0
72.911469	11.0
91.053452	104.0
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116.050514	142.0
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140.023178	104.0
190.065002	81.0
208.094467	53.0
241.054001	67.0
255.065903	92.0
271.064178	237.0
271.092621	43.0
321.395294	11.0
325.114227	204.0
642.278748	11.0
659.718384	11.0
749.526184	11.0
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873.144775	11.0
900.251587	11.0
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972.955017	11.0
1083.90918	11.0
1112.641479	11.0
1186.679565	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220682
PEPMASS=350.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resminostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1
INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)
INCHIAUX=FECGNJPYVFEKOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220682
SCANS=9199
32.14275	127.0
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44.049904	125.0
58.065784	579.0
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273.030273	69.0
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290.146057	76.0
305.059814	154.0
317.088287	165.0
317.097992	313.0
351.138947	26.0
509.549347	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220683
PEPMASS=328.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butorphanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)CC1N(CC3CCC3)CCC23CCCCC13O
INCHI=InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2
INCHIAUX=IFKLAQQSCNILHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220683
SCANS=9200
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35.999821	68.013084
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38.016403	174.555298
39.023975	1480.180176
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41.039402	2721.912109
42.034546	685.158936
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65.040138	105.884438
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82.065559	748.801025
82.074593	149.688675
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328.226318	14947.454102
328.246765	120.119049
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220684
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016220684
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220685
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220685
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220686
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220687
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220687
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220688
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220688
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220689
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169.024506	145.633301
171.007629	49.269421
171.988937	485.769226
179.017578	58.322628
180.009735	167.293091
181.018814	424.026001
182.025192	640.191345
183.02565	51.293972
183.987915	86.828766
184.01741	365.272888
191.047943	59.790905
193.01889	228.284088
196.043091	160.796219
197.049545	1062.684692
197.061249	57.510677
199.994217	287.14917
201.041977	124.123383
203.037262	83.779617
208.995865	237.606903
209.013046	930.949158
210.021072	1780.667603
210.983673	66.63308
211.028137	459.032471
211.993683	161.210983
212.034195	179.054062
215.989822	104.791748
219.036102	59.288933
219.997787	50.530205
223.02713	68.155937
224.034943	86.235703
224.98967	76.541107
225.997437	312.024017
227.005783	1388.76709
227.999954	41.406681
232.06604	83.01432
241.03923	1512.549561
243.033401	75.662766
244.066879	125.948059
245.049561	233.22612
249.026459	196.334198
252.98465	164.950851
253.98996	174.769287
253.996735	41.222095
257.011475	411.829254
257.016663	264.781006
265.024078	51.382607
266.99826	198.258072
277.019257	297.584839
277.045288	61.396664
278.012482	75.142136
283.998047	125.98156
284.006561	74.753899
285.00943	686.097595
293.039185	100.662582
321.009399	60.95155
324.054962	112.530403
524.036865	64.7444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220691
PEPMASS=379.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pravadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220691
SCANS=9208
40.91391	102.0
41.0392	176.0
42.034035	312.93985
44.178211	95.0
56.050549	114.0
58.066105	106.0
64.036987	58.0
69.68116	142.0
70.06543	1425.0
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72.046349	102.0
77.038681	2515.402588
79.055855	101.0
84.080536	284.0
92.024872	171.0
100.076218	407.0
105.045647	90.0
107.051033	1200.0
107.75106	11.0
107.969635	12.0
114.075539	102.0
114.091255	4345.724609
114.816505	12.0
115.111198	129.0
125.059341	222.0
133.061859	105.0
134.976425	40.0
135.044266	15693.201172
135.055618	720.128906
135.348923	37.0
135.745712	24.0
136.434616	57.0
179.071976	77.0
243.15094	87.0
263.084442	101.0
293.876587	50.0
448.982544	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220692
PEPMASS=537.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semotiadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3
INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220692
SCANS=9209
42.034794	786.17041
44.049782	571.815186
56.049942	132.831161
58.06588	2323.623047
65.039139	70.717438
70.065659	1573.917969
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71.073288	6115.461426
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72.093582	13.451591
79.054428	395.647003
84.08149	1129.022949
86.096962	590.321167
94.065361	305.230286
96.081367	66.372429
98.095871	809.38739
100.112236	656.407776
102.039032	83.927025
107.049217	504.554352
107.074066	387.010101
109.012253	130.917038
117.057564	95.830719
121.063751	23.617998
123.044701	126.696335
128.052185	61.209099
134.060898	36.027382
135.044571	3322.400635
135.054886	42.522003
137.024628	183.495743
137.030838	50.699017
138.037079	555.246338
139.045853	45.985691
146.05986	311.949188
149.05983	119.946106
150.037292	2358.001709
150.052231	15.375779
150.092697	31.082319
151.046265	89.967354
155.017075	73.624199
163.039749	85.491631
163.077026	21.915464
163.084442	46.259041
164.046036	175.237488
164.082169	112.237549
165.055801	670.565491
166.03183	67.922668
177.091324	333.75351
178.032211	1103.223877
195.049469	24.307404
204.049774	86.724762
208.097336	3923.584229
208.111893	30.154779
208.134964	96.657539
209.093323	83.224648
222.147842	60.51152
226.08493	130.768997
226.093185	175.789093
234.115082	31.251745
236.128281	8259.591797
236.145233	90.17321
237.126114	152.582016
238.138306	36.878002
248.126236	69.099274
252.101578	54.388428
262.142426	123.438911
268.09787	36.009041
272.069031	53.638355
292.100037	163.719803
298.088379	107.879257
300.071869	53.755157
300.078094	20.294176
302.087189	75.672409
314.120087	30.242058
328.095917	47.219437
328.103119	108.130066
330.094391	26.534708
342.115479	417.445251
372.151001	473.000946
373.162262	29.657228
399.173889	3779.658691
401.167908	174.711426
537.204895	5218.192871
537.257324	20.557999
537.275818	23.644388
538.2453	40.790775
538.934204	28.897226
539.192322	96.232277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220693
PEPMASS=376.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220693
SCANS=9210
57.033127	48.147224
61.010735	66.847237
77.039742	54.666569
115.054062	247.382553
127.053673	173.66687
128.061905	616.560791
129.069946	1323.682739
129.077805	49.043747
141.069275	36.116543
142.079391	182.244675
145.063354	62.798843
152.0634	29.493399
153.069382	517.869141
155.049789	248.982803
155.060486	162.988815
155.085312	1055.540161
155.092072	85.399162
156.057068	5708.01123
156.06633	66.567581
156.071655	42.478241
156.213959	16.120903
157.073822	27.141838
157.080887	138.400146
157.09964	84.338684
169.065689	116.582626
170.073273	397.06366
185.084076	49.189964
185.096542	11189.166992
185.108414	25.804939
185.119385	16.170008
186.096512	41.85638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220694
PEPMASS=543.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220694
SCANS=9211
123.081856	18.057627
157.076874	740.750549
157.090088	32.215454
501.111328	18.453459
501.131897	401.474701
503.127075	19.140158
543.181519	177.820465
543.199524	15.329542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220695
PEPMASS=521.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220695
SCANS=9212
77.03904	78.73307
89.037712	74.001717
90.047188	219.62674
94.066124	87.523468
102.046394	77.375656
103.055077	631.634949
115.053917	92.102074
117.057465	152.661667
121.076263	162.485077
127.053581	733.446655
128.062241	2458.715088
130.064941	2488.076904
130.074768	79.65461
142.052963	86.819832
143.056885	51.972839
145.063416	93.882133
155.062607	165.777893
156.068497	119.533401
156.922485	17.741043
157.048264	144.80571
157.065125	100.029747
157.076385	75226.773438
157.09198	641.263428
157.440872	61.561611
157.448761	36.432552
157.608978	12.606765
157.635635	12.612382
157.704575	20.251705
157.717484	36.930264
157.729355	11.416049
157.7453	24.659807
157.819946	37.031433
157.884796	50.632137
157.892334	12.167265
157.926514	15.943078
157.955872	39.432629
158.000122	20.073969
158.006027	14.361979
158.071198	174.659073
158.21933	21.960794
158.4272	10.895041
159.036469	13.664917
159.141739	20.772289
159.629425	24.491224
165.063446	51.547806
166.073914	58.049988
192.074585	40.676338
321.136475	101.313766
479.145477	80.222305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220697
PEPMASS=469.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Derazantinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1
INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)
INCHIAUX=KPJDVVCDVBFRMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220697
SCANS=9214
56.050087	1029.230835
58.066006	861.540955
59.050144	700.899963
88.076057	3529.480957
88.088448	59.262962
88.67308	27.021366
89.073257	58.993122
91.054138	972.98114
103.054298	24.898169
106.06382	50.704201
119.073746	96.446404
169.072723	26.463858
298.130005	17.935944
379.147552	897.985718
379.167419	32.799492
380.141327	12.906318
382.171082	8515.165039
382.192352	82.998924
383.224457	32.540009
384.181458	35.523563
394.171417	5356.816895
394.18985	70.080368
394.236511	57.621822
395.213196	12.20946
397.351135	27.629501
406.176758	46.93602
408.179779	18.438677
420.183899	18.034147
437.2099	49.298389
437.214478	900.340454
469.240326	1998.101562
469.264587	34.000027
470.24649	238.073013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220698
PEPMASS=574.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TKA-731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1
INCHI=InChI=1S/C35H35N5O3/c1-38(23-24-11-4-3-5-12-24)33(42)31(22-25-18-19-26-13-6-7-14-27(26)21-25)39(2)34(43)30-17-10-20-40(30)35-36-29-16-9-8-15-28(29)32(41)37-35/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,37,41)
INCHIAUX=TWAWPCMBTNHLQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220698
SCANS=9215
70.0653	147.476868
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122.096786	609.723694
141.072495	44.749897
145.039185	190.060242
153.070724	456.491608
155.083359	69.306816
169.089066	54.274441
184.112564	7591.543945
212.108887	121.154701
214.097504	10384.523438
214.108475	86.080399
214.768753	23.45368
242.092468	4950.297363
264.138092	254.465271
292.133179	458.688721
333.188629	178.242264
333.198547	354.12915
453.194519	101.466301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220699
PEPMASS=363.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Secoisolariciresinol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(CC(CO)C(CO)Cc2cc(OC)c(O)cc2)c1
INCHI=InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3
INCHIAUX=PUETUDUXMCLALY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220699
SCANS=9216
53.689003	11.0
191.070374	229.0
277.138184	101.0
296.120941	91.0
317.174194	85.0
321.133209	82.0
345.169464	104.0
347.179962	83.0
363.17453	202.0
363.563751	23.0
365.107635	42.0
365.15567	93.0
365.350769	39.0
380.135376	11.0
785.717712	11.0
947.899292	11.0
1031.199219	11.0
1043.17688	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220700
PEPMASS=350.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resminostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(=O)NO)c2)cc1
INCHI=InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)
INCHIAUX=FECGNJPYVFEKOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220700
SCANS=9217
42.034828	86.514755
44.049774	643.590637
52.029915	51.442654
53.038231	88.883835
56.049438	51.538162
58.065079	3176.667236
63.02306	182.220612
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350.116058	159.422653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220701
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220701
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220702
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=QLUYMIVVAYRECT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220702
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402.110352	7337.646973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220703
PEPMASS=452.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220703
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220704
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DVHCEKUCDBLNDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220704
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220705
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220706
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC1CC1
INCHI=InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
INCHIAUX=MWQCHHACWWAQLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220706
SCANS=9223
39.023125	148.327026
53.039799	421.760986
55.054413	4749.850586
65.038139	559.73407
77.038963	1936.419678
89.038696	495.042175
91.054039	14669.336914
91.84346	23.491089
102.034378	247.478714
102.046165	37.83485
103.041672	288.771179
104.049629	2546.665527
105.033493	968.749695
105.046745	35.129505
105.068939	88.737724
113.015244	1571.626343
116.049385	4050.813477
122.996559	130.558014
124.007988	150.066925
127.017784	1335.382446
129.044876	408.381592
130.040237	536.22406
130.052567	1337.940186
130.065765	273.413971
132.042175	140.313568
133.053818	686.405151
138.010345	1902.219971
139.005219	233.740997
140.009964	188.773361
140.025787	26910.337891
140.039948	71.001091
142.022903	1599.92981
150.010468	1259.476929
152.026199	268.112793
158.047302	2490.487061
164.027725	338.937439
165.020706	12632.75
165.03743	184.626038
165.07045	219.181885
166.005768	1211.314453
166.040024	83.279007
168.020584	592.223938
179.07309	211.903961
180.081512	690.118774
190.065796	476.632568
193.016632	888.631409
193.08812	970.666016
194.072906	129.099304
194.097397	136.383804
195.014038	83.293564
199.030838	182.80574
206.043152	105.901779
206.087296	108.696846
207.071075	97.637329
207.09079	866.671509
208.09906	3888.075928
214.042007	1127.066528
216.057251	191.133865
218.083878	343.312469
220.097031	32.670792
222.110519	176.657333
226.041794	1103.638062
227.049652	1138.078247
233.118607	269.870483
238.042038	470.858124
238.053894	99.852676
240.056854	200.871582
241.051651	1347.890137
243.067795	3248.806396
253.053192	298.777588
255.06781	2712.102295
262.14743	75.770096
268.08902	1156.389893
271.063995	81305.929688
271.083252	1109.052002
271.815521	39.2299
273.042938	14.409604
273.10141	50.508911
297.115936	391.619568
325.110901	10343.683594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220707
PEPMASS=546.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftiofur [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)
INCHIAUX=ZBHXIWJRIFEVQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220707
SCANS=9224
248.991119	166.537369
281.010803	130.088882
306.990448	42.24044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220708
PEPMASS=524.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftiofur [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)
INCHIAUX=ZBHXIWJRIFEVQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220708
SCANS=9225
44.980415	43.982441
57.020588	88.702003
58.030571	123.230377
68.048325	93.100227
71.990456	256.810822
80.049179	217.745468
82.983315	148.188858
85.010185	391.801453
95.012398	6569.236816
95.021217	205.713928
97.011154	417.252289
98.006157	227.157822
98.990517	65.981155
99.001022	868.469727
99.984291	117.967003
101.998993	86.824814
105.044289	72.366417
106.028641	156.169586
107.059692	132.199982
110.992134	149.344513
111.0009	62.246452
112.0214	1097.087769
112.039574	698.839905
116.9823	155.787109
122.060036	137.008911
124.010658	137.422577
124.020767	386.00589
124.040764	111.139442
125.004128	6930.633789
126.001617	419.232635
126.012199	7637.413086
126.037628	19.766327
127.028534	18.551901
127.97876	277.578003
128.00769	138.279297
128.029083	30.296122
133.040466	99.522011
134.059082	129.289993
135.997559	90.631973
138.000732	56.640041
138.012466	241.969177
138.018936	119.773811
139.032272	594.543396
140.016464	897.341431
140.999298	1288.754395
150.000336	126.984749
152.016754	235.420792
155.015518	348.144135
156.011154	35.202446
156.022858	2533.164062
156.03447	53.778328
165.011398	224.8815
165.022217	109.798943
165.028732	71.38343
166.030746	1867.845215
167.037872	210.726135
168.009155	115.471291
169.021271	52.73246
171.986816	377.163696
173.982635	65.884636
179.000946	149.883682
181.017334	228.735077
182.026321	575.981934
183.999649	104.298569
184.015503	167.951691
184.02388	65.30397
193.019562	49.498009
196.044067	36.454296
197.049637	1358.302124
199.994598	262.937897
200.001663	100.508186
201.045029	169.1577
202.029907	140.980057
208.994171	13.474392
209.013168	917.47644
210.007965	44.73946
210.020584	1677.452637
211.028336	504.436371
211.995056	276.859558
224.033066	191.038239
224.041397	110.209343
225.99646	447.786926
227.00563	867.552368
232.069916	102.368584
234.005478	93.641701
235.023682	87.834991
241.039062	1220.406372
241.053345	77.515671
243.035004	70.809151
244.063675	170.040817
246.044556	55.997051
250.012039	112.294388
250.027267	118.149101
252.982452	307.709351
257.01651	724.380615
265.993805	101.899879
274.022766	140.722504
277.020966	486.177643
277.042297	156.131912
284.005768	365.289856
285.010529	842.694336
288.0578	49.346798
324.056061	395.041534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220709
PEPMASS=379.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pravadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220709
SCANS=9226
39.023598	75.079254
41.039429	32.616703
42.034374	558.980957
42.039963	24.365913
43.054771	48.296093
44.049801	84.46067
45.033504	208.085556
51.023998	71.587196
56.049175	77.667549
58.064846	207.857285
63.023167	84.649384
68.049721	343.006683
70.065094	4127.720703
70.07563	54.056793
70.136223	32.428982
72.043587	74.454208
72.080605	137.529266
77.038673	6129.527344
77.04657	95.797569
79.054306	811.968079
79.064148	67.060562
84.080772	1932.411621
86.06105	72.843903
86.095688	504.92514
92.025871	1909.548706
95.048409	145.686356
100.075966	871.524475
100.085152	61.573566
105.043655	121.484352
107.018326	32.722385
107.049042	5018.954102
107.062187	249.567001
107.070984	46.54454
107.290886	18.893511
112.075882	114.402565
113.8517	44.464813
114.091324	14804.730469
114.103905	80.643768
114.109764	48.162395
125.059326	397.991241
135.015213	98.74826
135.024506	71.198578
135.033737	133.922089
135.043945	52285.378906
135.050293	88.893929
135.056702	1564.077881
135.067047	39.631218
135.119324	12.936316
135.281952	21.670977
135.624634	16.026457
135.715073	31.423384
135.725998	24.747145
135.762039	12.364849
135.775513	19.306444
135.977676	18.152983
136.808334	12.442924
137.095886	17.463514
292.133636	82.174561
379.198181	149.720032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220710
PEPMASS=401.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pravadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
INCHI=InChI=1S/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3
INCHIAUX=MEUQWHZOUDZXHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220710
SCANS=9227
341.058228	107.261345
359.066986	265.494843
402.112762	258.852386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220711
PEPMASS=537.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Semotiadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C2Sc3ccccc3N(C)C2=O)c(OCCCN(C)CCOc2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C29H32N2O6S/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3
INCHIAUX=RKXVEXUAWGRFNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220711
SCANS=9228
42.034138	835.12915
44.049961	679.995972
56.049919	377.462769
58.065147	2223.494629
58.070927	88.344254
61.010868	37.398754
70.065079	1702.134521
71.062645	33.324429
71.072853	6061.992188
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73.010895	18.642746
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79.05455	113.391487
84.08107	1248.219727
86.096596	462.289856
94.065475	295.954346
97.088379	48.400379
98.096458	794.028198
98.102501	66.056084
100.021866	55.280014
100.111351	480.471344
103.046982	11.202262
104.053017	92.915459
107.049095	642.994629
107.073654	51.803135
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123.044067	125.721016
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135.052399	186.093033
136.021927	64.238686
137.023529	247.557449
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137.059082	63.889362
138.037735	419.991791
146.060333	302.589355
147.062012	23.517384
150.037476	2204.226562
150.052933	25.974483
151.04866	17.216228
152.032028	73.036064
163.035767	37.342545
163.043716	93.644196
163.077103	49.237469
164.081924	175.839233
165.048767	29.337194
165.055206	967.614807
166.032379	90.564842
175.076965	43.92215
177.089966	247.213196
178.032196	1207.682373
194.081787	52.873875
196.094971	79.379562
204.076797	41.715347
206.117371	82.965508
208.08873	131.258301
208.096634	3062.712158
208.109085	192.350098
208.132706	112.442741
222.153336	59.076824
226.090286	478.331909
236.128235	8089.57959
237.122955	27.371937
261.135345	92.12751
268.096619	39.025143
285.081726	23.880238
292.091461	16.672062
292.105438	73.793167
300.067261	80.247032
314.120667	97.822868
327.090271	24.08754
328.096375	75.936638
328.111908	29.223728
342.115387	225.45665
358.163422	44.167122
372.148651	577.268738
372.155365	30.775919
399.173584	3852.475586
399.185974	20.815008
399.201874	53.856922
537.13562	16.276857
537.204956	6155.727051
537.2276	227.136063
537.246948	34.099854
538.184631	109.960022
539.201599	78.430847
539.222107	26.134809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220712
PEPMASS=376.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)C(=O)SC(C)C(=O)NCC(=O)O)ccc2ccccc12
INCHI=InChI=1S/C19H21NO5S/c1-11(19(24)26-12(2)18(23)20-10-16(21)22)14-9-8-13-6-4-5-7-15(13)17(14)25-3/h4-9,11-12H,10H2,1-3H3,(H,20,23)(H,21,22)
INCHIAUX=CSEOXRHZKAVEPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220712
SCANS=9229
57.03344	94.203957
61.010868	46.49865
76.036629	58.989418
77.039459	112.733345
115.055618	44.700623
118.031197	30.0368
127.055153	137.712921
128.0625	698.066956
129.069107	1433.481201
129.076004	36.387768
129.083008	66.336502
129.274994	10.357497
141.070404	65.757797
142.07663	108.595726
146.026215	53.695572
152.063919	32.222542
153.069809	352.244507
155.049225	505.835144
155.060211	143.764664
155.085953	1030.617188
156.047394	53.383476
156.05687	6620.123535
156.069641	82.541733
157.083466	34.133457
157.101761	83.258041
157.127411	15.173164
158.415833	10.164331
170.072525	270.920807
185.042923	43.611652
185.096268	10168.484375
185.107864	72.922012
185.114044	41.280704
185.286636	12.422929
185.696075	15.531165
186.02301	16.703606
187.269455	10.196798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220713
PEPMASS=521.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220713
SCANS=9230
52.017937	39.808411
77.038795	201.111969
80.049294	79.367714
89.038803	70.935966
90.046127	285.560425
91.049629	36.331959
102.046585	20.529722
103.054024	950.605103
104.048653	80.072296
116.048462	61.066452
116.055252	38.017189
117.05748	81.862709
119.05864	74.249924
120.068153	102.042007
121.076363	264.338623
122.079414	28.798668
126.045799	38.139664
127.054298	1401.628784
128.048401	38.667309
128.062042	3173.459961
129.069183	978.670898
130.065247	3198.221436
130.073273	209.60759
133.062881	22.371069
137.071472	52.772415
142.053345	198.574982
145.065552	39.176144
155.060135	256.092255
156.068573	133.035004
156.916779	21.427979
156.940872	15.2041
156.963272	17.765011
156.986649	10.638909
157.015747	10.435607
157.025024	51.381321
157.048676	43.284985
157.054581	18.717766
157.062408	69.574944
157.076202	101254.804688
157.091339	1071.523438
157.169632	12.774127
157.181213	25.113844
157.210114	11.281905
157.281677	15.544143
157.297241	11.567474
157.43956	76.333542
157.446732	58.707207
157.719925	10.267154
157.730423	10.606266
157.737106	14.629266
157.762756	11.367201
157.789337	11.940309
157.831482	25.880074
157.84639	14.850748
157.912933	34.52047
157.918854	22.351168
157.940781	12.052154
157.959839	20.06687
157.970581	49.583363
157.984222	19.983732
157.997589	32.823746
158.010635	18.034176
158.01947	24.102699
158.035736	18.791491
158.04628	15.739256
158.063385	87.874321
158.109299	34.766815
158.177475	18.118027
158.186218	17.721336
158.22641	14.728219
158.249847	24.062271
158.399063	11.536501
158.410446	12.294471
158.434174	15.678532
158.500641	13.300455
158.51796	15.861602
158.692719	14.923311
158.798599	13.689879
158.985321	10.689827
159.013184	16.830402
159.063171	15.108768
159.532501	13.984866
160.401596	10.735725
321.066315	39.514786
433.143341	94.148613
479.144287	28.479927
521.190979	32.907795
522.190918	24.829912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220714
PEPMASS=543.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omidenepag isopropyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cnccc2)n1
INCHI=InChI=1S/C26H28N6O4S/c1-20(2)36-26(33)17-28-25-8-3-6-22(30-25)19-31(37(34,35)24-7-4-13-27-16-24)18-21-9-11-23(12-10-21)32-15-5-14-29-32/h3-16,20H,17-19H2,1-2H3,(H,28,30)
INCHIAUX=VIQCWEGEHRBLAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220714
SCANS=9231
128.06282	32.221043
157.075699	451.344055
501.132141	492.003021
543.171326	89.890892
543.18042	105.988045
543.188904	68.060333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220715
PEPMASS=491.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Derazantinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1
INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)
INCHIAUX=KPJDVVCDVBFRMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220715
SCANS=9232
489.340729	33.278473
491.219879	322.459015
492.213867	20.953815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220716
PEPMASS=469.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Derazantinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCNCCc1cc(Nc2ncc3CC(c4ccccc4F)c4ccccc4-c3n2)ccc1
INCHI=InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)
INCHIAUX=KPJDVVCDVBFRMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220716
SCANS=9233
56.048637	165.0
57.069973	121.0
58.065002	113.0
81.070023	117.0
88.075478	311.0
88.083992	63.0
89.059555	61.0
91.053757	148.0
382.174988	185.0
382.190582	83.0
382.227417	117.0
394.174133	233.0
435.183807	59.0
437.215851	172.0
469.240173	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220717
PEPMASS=574.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TKA-731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C1CCCN1c1nc(=O)c2ccccc2[nH]1
INCHI=InChI=1S/C35H35N5O3/c1-38(23-24-11-4-3-5-12-24)33(42)31(22-25-18-19-26-13-6-7-14-27(26)21-25)39(2)34(43)30-17-10-20-40(30)35-36-29-16-9-8-15-28(29)32(41)37-35/h3-9,11-16,18-19,21,30-31H,10,17,20,22-23H2,1-2H3,(H,36,37,41)
INCHIAUX=TWAWPCMBTNHLQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220717
SCANS=9234
42.03421	41.658146
53.03944	63.521004
70.065132	273.272125
81.033089	303.844421
91.054291	689.425781
122.095779	699.504639
123.079819	32.207874
129.071426	35.035664
141.070831	57.316349
143.087097	129.472229
144.05423	50.843739
145.039764	466.696136
153.070572	390.696838
154.076477	40.371857
155.08519	227.102631
168.08194	42.440025
169.087936	133.892853
184.085556	23.767933
184.112061	11071.602539
184.126038	121.028503
185.904266	10.971098
186.121933	15.005528
192.12027	26.985716
194.097061	70.553635
197.071136	62.927395
212.106888	37.873032
214.080963	46.990097
214.097473	14397.423828
214.109879	124.74733
214.120865	42.508389
214.978348	15.535011
215.124496	24.905268
215.374481	31.292339
226.088379	31.264921
226.096924	294.024689
226.10733	21.950203
240.102295	49.666965
242.040634	51.71851
242.092056	7203.63916
242.119537	18.581341
264.135803	346.088837
292.132568	633.214783
302.151123	18.317205
333.186249	55.744236
333.197113	521.47821
334.203705	40.878288
392.173859	51.668259
409.206696	31.085152
453.191315	157.883575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220718
PEPMASS=339.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103968-87-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)S(=O)(=O)c1c(Cl)c(Cl)c2OC(C(=O)O)Cc2c1
INCHI=InChI=1S/C11H11Cl2NO5S/c1-14(2)20(17,18)7-4-5-3-6(11(15)16)19-10(5)9(13)8(7)12/h4,6H,3H2,1-2H3,(H,15,16)
INCHIAUX=ZTFUDCAAHOVUPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220718
SCANS=9235
109.063805	121.129906
209.075958	106.350487
246.958313	183.878845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220719
PEPMASS=370.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7082850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(ccc(O)c2)n1Cc1cc(C(F)(F)F)c(Cl)cc1
INCHI=InChI=1S/C17H11ClF3NO3/c18-13-3-1-9(5-12(13)17(19,20)21)8-22-14-4-2-11(23)6-10(14)7-15(22)16(24)25/h1-7,23H,8H2,(H,24,25)
INCHIAUX=FFJIOGAAFGBMMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220719
SCANS=9236
43.014858	43.451191
79.018509	30.422863
80.946335	32.996864
95.086075	65.59227
133.054199	111.026993
143.005676	184.511337
158.033096	140.921982
160.039993	44.100674
169.018829	51.552559
193.001892	1668.598999
194.999542	284.358826
306.047028	73.398972
369.186035	59.630291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220720
PEPMASS=350.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lotifazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl
INCHI=InChI=1S/C12H9Cl3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
INCHIAUX=SMQXDOVGKKMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220720
SCANS=9237
44.977699	124.691292
48.980915	808.377014
69.006638	1991.465088
76.977028	922.759216
91.053146	31154.414062
94.943825	26410.435547
96.941353	6918.415039
104.048775	3212.68335
105.069496	81.653801
117.057495	1706.151123
121.009926	601.789429
123.025879	1981.06543
130.921219	20561.5
132.91806	7463.20459
133.00975	1447.473999
134.018387	12514.310547
135.026123	32678.867188
135.037552	528.413391
148.020691	4712.229004
150.036987	7855.184082
161.017929	358.398438
176.016556	7224.688965
176.040237	11775.935547
177.048248	45773.515625
177.422836	33.246967
178.133133	53.159863
202.01857	848.050659
203.028	119055.632812
204.018829	279.447968
204.045441	50.085995
205.023163	1884.810181
221.038055	19384.228516
314.975281	1978.233398
316.974152	319.094788
350.952179	4451.944824
764.353394	10.061742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220721
PEPMASS=287.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avadomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220721
SCANS=9238
39.018829	563.849365
41.034615	1185.81543
42.03009	1680.113647
53.03643	203.474686
55.0145	428.424377
56.047333	645.891724
63.020996	288.684235
65.036697	3228.011963
67.039558	140.180206
68.047729	108.01236
69.031181	486.709106
70.026825	237.811813
78.032951	91.691238
79.041389	987.949829
80.048088	7849.845215
80.058372	213.09613
81.042526	91.031715
82.062683	685.067566
82.069481	73.231422
84.043198	3952.120361
90.032402	2279.211182
92.035591	169.523834
92.04834	19425.841797
92.059296	201.449234
92.368118	31.445335
93.044479	82.348724
94.028404	231.81723
95.012337	490.534912
96.044174	75.142075
104.049133	1219.509033
105.042923	50.834839
106.064552	192.601074
106.98848	11.430018
107.036133	3975.839844
107.059723	11987.78418
107.073654	132.72438
108.084999	15.229383
110.059593	562.673218
112.038574	1266.532593
117.04261	552.193848
117.048203	90.468964
118.029846	84.815506
119.033791	137.220322
120.044479	103.210068
125.070068	144.932465
131.060074	4775.775391
132.045456	104.252892
132.070496	122.661415
133.06337	180.48996
133.075684	15871.693359
133.089279	94.169975
133.094101	76.601547
134.046921	9554.458008
134.05751	48.844536
134.071976	403.88562
135.054474	13586.930664
135.07135	69.352058
147.078156	104.453171
149.069885	73.307693
152.057968	123.436195
153.065277	263.731903
155.059555	100.687691
158.071701	717.825684
159.054932	2766.942627
162.073975	34.182346
171.092545	115.837166
173.069717	223.714661
175.074249	3895.546143
176.00441	34.346622
176.070297	188.826385
176.082382	102706.148438
176.09819	1564.607056
176.753235	38.356567
176.833115	20.847689
176.883682	48.06472
176.912994	20.635752
176.926575	35.423969
176.959991	30.524534
177.0728	347.838745
177.812302	15.888688
187.0867	98.589195
188.083328	24.917244
200.08255	591.835754
214.098007	4080.918945
215.069412	308.332031
216.07489	990.539734
224.084274	293.451447
228.078812	1075.115845
242.092148	4797.099121
242.103027	301.526001
246.077164	113.295799
246.08786	216.768906
259.113861	298.1362
269.103882	803.8479
270.088318	1396.950317
287.113983	20636.160156
287.124481	67.379379
288.127502	235.651871
288.932465	46.330692
289.7005	34.068859
290.090027	42.199528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220722
PEPMASS=375.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glasdegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1
INCHI=InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)
INCHIAUX=SFNSLLSYNZWZQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220722
SCANS=9239
20.310699	47.650833
41.034897	66.654564
42.03009	1314.315918
44.046658	160.022614
54.031078	113.673752
55.051949	347.570404
67.039558	109.790504
67.052414	1582.138062
68.047638	4314.57959
68.055481	237.687164
69.067986	844.407471
70.063042	887.461487
71.066635	168.449905
71.071701	61.675922
72.311172	23.599012
77.037216	464.538452
79.052742	3494.294434
80.047791	1111.85791
81.055862	5390.053711
92.047913	584.388672
94.0644	9465.24707
95.898071	88.127151
95.993599	63.605503
96.023918	119.498573
96.031021	112.741173
96.044838	179.836838
96.050179	190.360184
96.064323	185.586761
96.070122	155.86116
96.080154	335065.09375
96.091682	18117.835938
96.163841	168.005814
96.35659	198.800339
96.36409	1047.051514
96.370384	1148.918213
96.375687	70.334122
96.459412	26.258419
96.481888	10.572701
96.566689	12.763066
96.589912	30.895903
96.625351	30.478312
96.668579	37.974506
96.676094	37.197262
96.710861	47.105103
96.725952	40.884171
96.739662	55.857082
96.809967	11.028756
96.816147	23.155943
96.822334	20.785751
96.859619	35.072327
96.866051	53.987411
96.879593	14.632246
96.89579	29.450809
96.946861	52.150696
97.000778	26.82136
97.010353	54.89352
97.040367	57.577915
97.076843	538.558899
97.17569	27.620094
97.188148	15.081809
97.208344	49.311462
97.233131	40.331711
97.420547	11.895911
97.436859	24.055069
97.445351	13.049783
97.480133	27.799919
97.626099	33.150517
97.693581	20.413115
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97.90023	20.503029
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97.957741	10.482788
98.05838	23.926676
113.105774	292.759888
119.059654	33632.304688
119.072296	318.704041
119.950409	18.588892
120.057373	251.75267
120.737892	16.411512
139.086182	1449.97937
145.074829	100.479576
257.140656	537.571228
258.141846	116.422081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220723
PEPMASS=278.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zenidolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1
INCHI=InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
INCHIAUX=VFIDUCMKNJIJTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220723
SCANS=9240
38.011681	148.489182
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78.046661	112.492393
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132.529648	18.365713
133.064301	1699.895386
133.101242	1036.462524
141.069931	441.331085
143.084305	765.222473
145.063995	915.854553
145.100815	5128.833496
146.072174	4761.005371
147.094635	25.529182
148.089127	619.082947
149.096375	2623.395508
153.069214	46.120937
155.085373	348.59726
157.063095	194.441315
157.077179	33.155819
157.101151	434.6091
159.079956	472.055634
159.090317	89.176704
159.117477	166.164673
161.095825	12645.447266
161.102921	249.694672
161.10817	119.298004
162.809479	26.25288
162.898071	26.661976
168.093994	70.845634
171.082047	173.381332
173.096558	1105.609253
173.13208	2631.123047
175.11026	755.00647
183.116592	922.970459
185.092819	173.126999
186.103241	638.971436
200.116974	58.340015
201.127243	7988.60498
201.143234	10.626446
236.168106	33.910702
237.168411	42.007767
278.210907	3071.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220724
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROQUINIMEX [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220724
SCANS=9241
58.958031	171.037277
65.036682	163.722031
68.99556	55.058533
74.92926	1062.166016
76.926743	52.968868
77.036949	946.810242
79.053276	65.366196
89.037292	60.401939
91.053757	194.57814
92.048416	34.675632
93.032707	214.385696
93.041977	40.486019
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93.063034	16.499058
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103.054649	56.278347
104.049156	22.698027
105.040688	33.167576
106.064262	4607.754883
106.073318	83.767601
106.079224	28.666019
108.072067	31.649231
108.080017	5045.315918
108.09301	39.462494
116.047859	140.781113
117.059242	28.789368
119.03614	128.382187
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134.059555	3596.781738
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136.974838	203.996628
146.059433	41.964272
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154.941666	78.772964
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170.954788	89.994446
202.049683	4434.012207
202.061417	85.300499
203.046066	28.557388
220.059708	93.596817
291.082306	35.48925
309.165558	22.441257
309.170868	19.874527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220725
PEPMASS=398.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SD-06 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220725
SCANS=9242
42.03083	135.583206
52.01474	46.851875
52.017307	74.593544
53.035664	55.477318
54.030678	110.872185
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65.036186	177.212875
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78.033714	57.590385
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311.09317	201.467285
311.105957	4243.492188
311.124115	157.286652
321.092865	281.661011
323.105652	11480.216797
323.124817	137.327255
325.090363	116.057487
325.127472	49.499569
333.092224	102.679161
338.117004	561.886292
340.117249	96.413071
340.132111	4505.664062
342.141266	101.817406
350.111389	109.191322
350.11969	45.652763
352.133667	570.861511
354.100433	1641.273315
354.132538	48.000942
355.0914	61.865517
356.11615	41.11401
362.116394	39.216686
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369.120422	55.331833
371.125977	34.722576
380.128082	1548.207397
380.149414	101.051849
381.109863	63.063766
382.125397	485.393005
396.116791	35.736286
398.119995	136.057312
398.137604	10018.164062
398.16803	113.417259
398.182434	46.633877
400.153503	79.630539
400.21405	46.882473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220726
PEPMASS=510.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ahr-5333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1
INCHI=InChI=1S/C30H33F2NO4/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25,35H,3,14-19H2,1-2H3
INCHIAUX=QFUKWQQHSSRPQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220726
SCANS=9243
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510.244171	4051.344727
510.269836	58.269585
512.262878	40.218132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220727
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etodolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220727
SCANS=9244
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210.128555	1070.857056
211.101761	53.176659
211.138519	123.60675
214.121674	70.391373
223.099762	63.975567
224.144684	1127.189697
225.15416	55.955833
228.139206	365.811127
252.139252	286.010651
255.122299	111.031532
258.112518	216.480499
270.148804	208.53241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220728
PEPMASS=506.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL199328 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cccc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)(H2,26,30,31)
INCHIAUX=IJTWXTIWZPKVDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220728
SCANS=9245
116.048637	16.809034
117.053452	36.081436
153.128006	11.030664
172.112946	24.164801
221.10881	18.330196
404.089813	39.637074
506.05246	26.807198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220731
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-16(18)17(14-15)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=KGPNWWKMCVMHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220731
SCANS=9248
22.129257	194.0
22.985155	148.0
23.145884	79.0
24.187635	124.0
26.386648	91.0
26.399563	70.0
26.65851	97.0
27.741669	197.0
31.185333	134.0
36.107262	126.0
37.001934	138.0
37.510117	130.0
38.011108	121.0
39.019123	643.0
39.025017	123.0
39.107491	152.0
41.034756	1295.0
42.782444	97.0
43.050865	526.0
44.39505	146.0
45.682178	89.0
45.807545	117.0
46.964008	109.0
46.967239	89.0
47.320995	152.0
48.49519	131.0
52.478901	104.0
53.037289	197.0
53.482727	115.0
54.465919	98.0
55.01445	99.0
55.044743	115.0
55.051712	47727.0
55.060364	468.0
55.267555	156.0
59.045696	109.0
59.1278	116.0
62.886402	163.0
67.051468	320.0
69.068642	115.0
77.037117	389.0
78.802246	83.0
78.993378	185.0
79.05761	94.0
80.971573	282.0
81.068558	1763.97937
82.018974	94.0
82.527573	71.0
82.987915	668.0
83.028435	210.0
83.084167	34305.949219
83.095268	94.0
84.093056	134.0
85.043465	144.0
86.869507	81.0
86.998375	113.0
90.994308	103.0
92.649849	77.0
95.049324	125.0
95.99646	86.0
96.004158	131.0
97.005524	118.0
97.045746	93.0
98.98497	319.0
104.00351	107.0
105.00872	2179.0
105.01506	130.0
109.004524	1353.0
109.011818	112.0
111.023209	1333.0
111.031563	75.0
111.03653	108.0
115.057037	220.0
119.025177	361.0
119.038734	145.0
119.537926	106.0
121.005455	116.0
121.040016	82.0
123.019836	13667.0
123.031837	92.0
124.027557	208.0
124.107323	70.0
127.030617	102.0
128.026917	630.0
129.045868	1316.545654
135.044724	112.0
137.036789	746.621216
137.043335	104.0
137.059174	161.0
139.060333	112.0
139.07515	169.0
142.042862	195.0
143.050766	2036.0
144.810104	108.0
147.057037	3606.963623
153.070633	129.0
161.0755	121.0
163.05397	209.0
165.067139	39284.601562
165.082794	138.0
165.880859	115.0
171.082382	275.0
175.087296	295.0
179.077545	124.0
179.086533	450.0
193.099228	6291.0
221.129791	1331.568848
221.912933	63.0
222.128235	135.0
307.105743	162.0
363.157196	100.0
1150.368652	111.0
1213.10376	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220732
PEPMASS=323.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-[2-(2,5-dimethoxyphenyl)ethyl]-4-ethyl-quinazoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2cc(CCc3c(OC)ccc(OC)c3)ccc2ncn1
INCHI=InChI=1S/C20H22N2O2/c1-4-18-17-11-14(6-9-19(17)22-13-21-18)5-7-15-12-16(23-2)8-10-20(15)24-3/h6,8-13H,4-5,7H2,1-3H3
INCHIAUX=PLSOFLNMARXGBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220732
SCANS=9249
130.063873	1675.97937
137.060028	250.96257
157.076263	19012.818359
171.091568	4687.573242
172.09938	41345.757812
172.12439	11.921931
293.127991	9754.889648
308.151276	2886.062744
323.174866	14685.756836
323.202454	55.252716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220733
PEPMASS=452.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRP-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O
INCHI=InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=VRHOBXXCNBZJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220733
SCANS=9250
55.014839	189.201431
73.006996	153.039612
75.021378	155.129028
90.045479	245.585052
91.052811	1099.838623
92.061348	400.45932
95.028656	2734.881836
105.032616	425.46167
106.04084	283.391693
107.048149	4084.692383
109.044624	70.003395
113.040291	540.019592
119.049271	1163.497559
123.034401	797.757141
129.070419	27.449207
131.08786	74.130241
133.027771	348.320679
133.04422	574.132263
133.051727	19.172445
133.064194	85.210106
145.027542	32.848427
146.050903	263.080963
147.044678	84.594658
147.060135	735.969666
148.0504	320.011566
149.059143	762.980347
151.056442	596.43988
152.061142	3117.349854
152.07431	17.716522
153.069336	9624.12207
154.081619	150.876831
159.060272	246.127167
171.060364	1018.720154
173.075882	8166.038086
181.063782	569.449646
183.059845	303.345825
184.063538	104.294113
186.048752	84.104576
187.08934	95.771347
189.055359	86.556274
189.0905	401.459351
200.066101	87.238693
200.95842	64.340569
201.014603	10.357707
201.049408	177.524933
201.071518	87340.710938
201.088013	1225.064819
201.233398	34.131908
201.49295	37.515457
201.654709	26.722134
202.190292	34.777855
203.428955	32.276993
215.086304	314.78183
217.087036	1711.288452
235.096069	13881.133789
235.115814	110.112015
236.456726	10.086094
332.108917	506.753754
364.133911	1842.299805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220735
PEPMASS=379.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E3330 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
INCHIAUX=AALSSIXXBDPENJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220735
SCANS=9252
43.014496	82.865875
67.052185	97.673203
73.064049	149.011047
79.051773	373.427216
81.068954	204.836807
97.064529	274.514069
113.05983	59.390915
123.079826	72.346649
125.060844	73.985054
143.071182	169.555023
185.084641	73.28054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220736
PEPMASS=302.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK4JEM5WVX [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCc1nc2c(c(Cl)cc(Cl)c2O)c(=O)n1C
INCHI=InChI=1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3
INCHIAUX=LQNHWKHRUWSYBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220736
SCANS=9253
42.034149	371.640228
58.065205	8478.631836
58.515644	22.617554
59.061939	96.62767
59.072556	45.109272
59.869617	26.331656
84.985237	148.731583
94.02887	64.285027
111.995308	508.017395
113.991318	63.845997
120.961479	68.693153
123.994522	54.498081
130.004471	60.248783
132.960144	57.650211
139.990417	904.034485
147.972031	987.753357
149.967484	179.707367
158.000488	157.172272
175.966675	1186.190308
177.963257	303.27655
203.961487	3707.248779
205.958572	844.503601
209.011261	66.246841
244.987808	18771.216797
245.006287	73.725182
246.857025	13.36518
246.984833	2232.740967
302.044769	222.915588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220737
PEPMASS=278.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zenidolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1
INCHI=InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
INCHIAUX=VFIDUCMKNJIJTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220737
SCANS=9254
39.022812	115.302643
41.038811	417.48053
42.033955	79.573669
43.018562	224.576035
43.054142	518.29895
44.049751	1855.36145
44.05843	43.077183
45.03389	37.918736
53.038757	467.217133
55.018463	91.872734
55.054386	178.06221
58.064896	632.109253
58.070301	59.478394
60.081467	198.022003
65.038979	86.641823
67.053825	117.091934
69.032799	55.480915
70.06498	2185.21582
70.070412	39.222473
71.048477	126.171509
72.080673	1368.745483
77.038406	433.331207
79.054161	394.86853
81.033134	60.54612
84.080727	111.389328
86.096291	1581.160278
88.074921	125.747749
91.054047	5551.614258
91.067657	26.946087
92.06884	11.820918
93.069939	444.218231
98.09639	313.826233
103.053864	869.32666
105.069687	4427.871094
105.080292	113.319885
105.08387	12.454878
107.05027	211.12587
112.111946	764.413147
114.128365	71.452858
115.054199	781.893188
115.064041	37.654011
116.061729	1425.546387
117.070107	1110.04187
119.048393	97.766922
119.085861	1524.092896
121.064911	2000.51416
127.053307	132.466782
128.062256	763.698059
129.069458	1294.576294
129.077408	49.182182
130.090363	47.471191
130.122818	2004.998779
131.048996	975.598755
131.08548	3422.254883
132.09581	34.98436
133.064972	759.980957
133.102036	599.558411
141.069305	113.470871
143.086563	250.863907
145.065048	395.427307
145.101151	2544.865967
145.121399	21.679106
146.072693	2107.52124
146.267166	26.081251
148.090973	45.063305
149.096283	716.565063
153.070969	110.35994
155.059937	50.489761
155.0858	287.877136
157.064957	31.381414
157.097382	71.186852
158.073349	284.95163
159.079895	328.42984
161.085449	50.067101
161.096252	6510.374023
161.106003	96.025467
161.110764	22.770292
161.116241	87.837852
167.083023	39.763863
168.093506	87.286591
171.082031	115.87719
173.096161	332.596069
173.103867	30.166153
173.132751	1668.282959
175.109238	438.731628
183.11673	319.251923
185.093246	66.400139
186.10405	405.432739
199.11145	65.826363
201.127197	4234.02832
201.142471	37.681503
236.165085	125.75425
260.201111	97.631592
278.203064	44.265247
278.211884	1901.723145
278.229279	26.410486
279.212433	134.316452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220738
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etodolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220738
SCANS=9255
22.091799	119.0
43.017174	132.0
44.12854	102.0
46.065948	95.0
55.053776	118.0
67.030449	121.0
71.050766	93.0
90.046967	101.0
90.93293	70.0
100.614723	124.0
101.010544	110.0
102.99968	87.0
103.055481	80.0
115.053558	50.0
116.061493	325.0
117.007561	31.0
117.05703	381.0
118.082024	133.0
127.054497	203.0
136.069519	87.0
142.068298	102.0
143.030273	11.0
143.07309	7400.0
143.090103	155.0
144.055801	108.0
144.065216	106.0
144.199097	25.0
145.086395	288.0
146.06279	79.0
155.061661	77.0
155.719498	23.0
156.082016	182.0
157.088333	353.0
168.077225	89.0
170.097015	126.0
172.112106	9071.0
172.121719	209.0
180.082611	175.0
181.089981	109.0
182.102264	109.0
195.106644	48.0
196.114899	80.0
198.095001	91.0
210.124649	276.382355
215.124649	115.0
224.131989	93.0
224.141388	177.0
226.153976	44.0
228.137863	381.0
229.306259	44.0
230.13942	89.0
255.129181	69.0
270.15274	100.0
542.754578	11.0
738.762695	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220739
PEPMASS=350.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lotifazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl
INCHI=InChI=1S/C12H9Cl3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
INCHIAUX=SMQXDOVGKKMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220739
SCANS=9256
44.978737	105.0
48.983578	110.0
59.975502	109.0
68.978348	92.0
69.00705	246.0
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91.054054	4237.0
91.061775	117.0
92.537987	23.0
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95.569	38.0
96.941933	368.0
97.775673	40.0
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104.050873	165.0
106.065041	235.0
116.044571	54.0
117.05587	271.0
117.846619	34.0
119.094543	119.0
123.02578	384.0
123.032753	121.0
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123.1007	28.0
130.921768	1577.132935
130.932358	80.0
131.572922	11.0
132.068817	105.0
132.917999	494.0
132.96196	108.0
133.009933	189.0
133.023544	12.0
134.018265	749.683105
135.025894	3505.0
135.036377	154.0
135.231735	20.0
136.671112	24.0
137.020187	78.0
145.073639	107.0
148.021851	187.0
148.795517	30.0
149.132889	24.0
150.037613	539.0
159.011749	98.0
161.980316	108.0
175.032822	189.0
176.016159	193.0
176.039856	370.212372
177.046982	1273.0
202.015823	83.0
202.022507	46.0
203.027084	6172.518066
203.050705	12.0
204.036377	76.701721
204.088226	29.0
204.310425	21.0
204.860809	57.0
205.02269	83.0
221.038818	1606.28894
221.120682	16.0
222.742142	43.0
263.156372	101.0
350.951202	68.0
352.757141	11.0
352.945953	34.0
1088.914307	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220740
PEPMASS=379.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E3330 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
INCHIAUX=AALSSIXXBDPENJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220740
SCANS=9257
43.054268	105.0
53.037876	121.0
55.056107	94.0
69.068382	29.0
71.048111	108.0
73.063873	115.0
83.084892	176.0
93.070572	94.0
97.10128	125.0
99.043922	117.0
109.101517	95.0
114.065109	134.0
119.084259	86.0
121.101753	128.0
121.104126	100.0
123.079796	90.0
291.26886	102.0
337.17514	76.0
350.160187	71.0
357.409515	11.0
378.187622	98.0
585.854004	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220741
PEPMASS=287.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avadomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220741
SCANS=9258
36.111263	12.597606
38.015785	39.535763
39.022915	237.46579
41.038731	321.890259
42.033928	573.849121
53.038773	158.892212
55.017666	101.674347
56.049061	188.834763
63.022999	250.983063
65.038582	790.981567
65.047569	39.839249
66.033829	57.602253
68.01075	35.325619
69.033325	138.392426
69.992462	100.943207
79.041389	160.765198
80.049355	2935.412109
82.064911	70.766731
84.044426	1832.740234
90.033585	455.895142
92.03669	60.471249
92.049294	8163.45459
92.059929	126.084564
92.68705	15.654387
94.029305	125.441765
94.366585	40.197018
95.012596	87.869232
99.052681	63.144474
104.04953	262.277649
106.053238	33.509758
106.065887	140.41687
107.036285	1345.403442
107.060143	4529.341797
107.070587	85.502785
110.059563	181.817047
112.038361	341.959961
117.04454	257.486481
119.060265	69.632576
131.060867	1962.225098
131.066696	201.298721
131.075089	54.815384
133.0634	59.702335
133.076019	5895.592285
133.093994	63.631855
134.047318	3081.734375
134.056442	85.341698
134.074707	123.309013
134.394333	16.487066
135.054901	4607.791016
135.066696	153.058105
144.040253	84.53627
145.074768	97.798714
146.070389	45.632061
153.064285	159.239883
158.047546	14.88462
158.071426	310.892578
159.054672	770.706299
161.068497	155.266693
169.076416	82.343658
173.067169	92.421822
175.074127	1488.773438
176.081512	31483.089844
176.09729	229.083954
176.930786	34.900543
177.068039	105.391457
177.07666	79.131332
177.269028	30.321009
177.309631	21.713066
177.701721	56.482666
177.954712	11.579019
178.171005	12.929123
200.080597	152.322739
212.078995	62.508545
214.0625	91.080376
214.097885	1683.83606
215.068954	123.88739
215.094513	129.350632
216.076767	243.577911
228.07518	334.323792
242.093033	1927.117554
246.086716	72.153633
252.076279	65.361206
253.081207	42.567142
259.119781	271.124634
269.102051	252.861526
270.089294	579.123535
287.11441	7893.388672
288.13031	40.762939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220742
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROQUINIMEX [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220742
SCANS=9259
58.960648	525.252441
65.039284	84.904716
74.930824	838.781433
76.927773	59.123119
77.038223	1350.894775
79.054749	251.411957
91.053398	253.036011
93.032661	247.518005
93.057022	5937.311523
93.066635	100.97332
93.857384	14.69436
95.049438	102.414055
104.048927	65.276108
106.065002	4978.318848
106.072418	217.02301
108.073708	56.665596
108.080933	5566.815918
108.09362	81.089798
109.08712	58.749592
116.049927	221.306854
119.034576	52.401386
128.049591	55.787132
130.063339	134.485748
134.060089	4282.860352
136.975006	395.168488
146.059006	142.743378
152.944687	679.009644
154.941483	40.318691
170.955917	114.981049
202.049698	5847.42334
202.059326	47.72699
203.049057	29.381981
220.058884	55.434883
251.124741	21.219234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220743
PEPMASS=398.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SD-06 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220743
SCANS=9260
43.018204	154.0
65.038223	127.0
95.04921	95.0
125.058372	93.0
157.062988	101.0
283.121765	50.0
295.074036	98.0
323.108002	190.0
338.121735	108.0
341.134827	76.0
354.094666	90.0
398.128784	72.0
417.320374	11.0
604.189209	40.0
765.996887	11.0
1014.941711	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220744
PEPMASS=510.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ahr-5333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1
INCHI=InChI=1S/C30H33F2NO4/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25,35H,3,14-19H2,1-2H3
INCHIAUX=QFUKWQQHSSRPQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220744
SCANS=9261
39.023308	61.275089
41.037956	65.418709
42.034378	584.61792
43.017868	271.109528
44.049686	818.734375
55.041451	46.510803
55.053776	97.975891
56.049835	605.736145
58.06522	2339.656006
58.07473	27.798298
67.054314	82.539436
68.049164	97.47892
69.056656	93.458961
70.06517	4951.933594
70.076225	38.096539
72.08065	2062.066895
72.087837	59.43993
76.05452	92.465363
77.039162	132.053665
79.054871	80.593803
80.050217	82.253174
81.0569	106.110298
81.07032	23.350105
82.064842	1443.553833
84.080734	620.281067
86.095619	90.345139
91.056808	48.242149
94.065041	282.811279
96.080864	2644.969727
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99.101456	101.856117
103.053566	275.071991
105.069382	47.639313
108.080238	56.982655
108.103539	43.52198
109.044746	4951.87207
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117.070427	76.55954
121.045059	81.857811
122.052025	149.39003
122.096024	694.459595
123.060036	635.265808
124.111816	1343.578857
124.118561	115.0877
126.128075	314.885101
133.0448	181.416367
133.062958	75.632477
135.06012	1995.222534
136.055283	72.853622
137.059509	891.093872
138.071152	78.89608
146.051651	238.611282
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149.022507	58.92627
149.077087	101.985703
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153.069839	105.092598
159.059906	144.590195
161.075394	286.935394
162.069168	72.786232
163.072876	35.282539
164.049957	54.581703
165.09169	158.813126
173.07782	96.110764
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176.088379	129.107178
177.095078	78.56234
178.101318	67.705086
179.070267	151.792908
186.554764	32.329288
188.08638	105.278816
189.093842	215.390884
191.11171	56.943501
192.119232	44.362301
193.086029	31.661945
197.07724	80.417023
203.065582	334.607147
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207.099136	92.140709
214.057098	49.869583
220.066299	35.672894
236.12735	67.352974
237.134125	50.507675
242.090195	83.834007
250.148544	50.018398
255.100525	140.197495
270.110382	57.873737
274.142334	84.448303
284.12735	92.249435
288.157166	38.267307
298.140411	4653.811035
298.165802	43.635815
298.176666	52.892426
300.156128	4725.405762
300.176056	21.246964
301.148285	105.356644
312.158569	105.288696
316.15448	145.181961
326.171661	3986.275146
326.188629	60.738331
327.166412	225.946259
327.198242	19.322548
344.182007	321.18689
354.171082	29.2052
448.207397	67.036797
450.226044	160.96228
460.205017	104.057686
492.116699	28.868532
492.164185	65.44342
492.195068	50.200558
492.23407	28015.236328
492.25824	223.304153
493.100464	16.982479
493.277985	60.27039
493.60556	26.639606
493.633789	18.380039
494.221405	54.703705
494.278625	24.182899
495.157562	29.812199
502.589447	44.75005
510.244537	3500.739258
510.27478	129.319824
511.230438	106.835876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220745
PEPMASS=506.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL199328 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cccc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H18ClN3O5S/c1-14-9-18(33(26,30)31)6-7-20(14)27-22(28)13-32-21-8-5-17(24)11-19(21)23(29)16-4-2-3-15(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)(H2,26,30,31)
INCHIAUX=IJTWXTIWZPKVDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220745
SCANS=9262
117.053368	68.565681
506.05191	55.229111
506.061432	34.87674
508.046661	69.671814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220747
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-16(18)17(14-15)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=KGPNWWKMCVMHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220747
SCANS=9264
38.015625	52.774151
39.022781	197.650681
41.038784	388.175385
43.053741	109.433815
53.039406	104.463127
55.03746	31.878904
55.054214	16470.810547
55.061752	52.491402
64.9795	61.44809
67.053909	57.881516
69.068382	86.505333
79.054192	98.345886
80.973923	85.222496
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82.989349	196.915146
83.02951	119.716591
83.085411	11786.834961
83.093338	75.294678
95.049561	72.824577
97.004662	102.90007
101.015274	51.905205
105.009789	900.329041
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111.023689	492.460083
111.036774	248.186874
123.02063	6053.525391
123.043724	152.30188
124.016945	29.633762
125.037727	61.414959
129.047241	451.663849
137.035507	116.768623
137.059509	59.383911
139.055511	71.819656
143.049606	357.830963
147.057129	1336.88623
155.05069	55.941441
163.049438	107.237801
165.067673	13134.630859
165.082062	60.641861
166.289505	19.081842
179.082855	240.052567
193.098907	1957.595093
221.129868	388.134888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220749
PEPMASS=452.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRP-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O
INCHI=InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=VRHOBXXCNBZJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220749
SCANS=9266
55.018368	155.107407
90.045708	146.330841
91.054459	667.115417
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107.048912	2232.892822
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115.05481	140.669159
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121.066025	260.397461
123.035461	720.11145
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133.028061	298.004578
133.035828	85.892014
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147.06044	808.11554
148.053101	109.945435
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151.05481	279.663422
152.062286	2224.822266
153.069794	4282.922852
171.060242	467.724304
173.076172	3788.030762
181.065353	271.005432
189.090088	92.833427
201.04097	78.0
201.056564	112.888573
201.070724	39299.769531
201.085526	385.161041
201.097641	17.388283
215.086899	246.061447
217.086731	928.5625
235.097351	7577.372559
364.134277	1178.942017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220750
PEPMASS=396.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD2461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCN(C(=O)c2c(F)ccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
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INCHIAUX=HYNBNUYQTQIHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220750
SCANS=9267
56.967113	67.815483
121.066414	97.543945
149.059769	812.323547
160.992279	122.733192
164.073669	113.33194
231.088684	25.405453
239.000748	28.735861
396.168488	148.551773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220751
PEPMASS=278.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zenidolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2CCCc2c(OCC(O)C(C)NC(C)C)cc1
INCHI=InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3
INCHIAUX=VFIDUCMKNJIJTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220751
SCANS=9268
37.008522	81.792526
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41.026562	99.969788
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42.034641	308.828705
43.054462	962.377869
44.050095	3658.072998
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53.038845	296.148529
55.054409	380.068451
58.065517	1341.272461
60.080784	268.483582
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70.065063	2819.449463
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79.054466	936.799194
84.08239	141.00621
86.096588	2347.498047
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91.054276	8347.53418
91.068024	55.845085
93.070015	297.978394
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105.089012	56.921917
106.040321	19.705584
107.049385	370.074615
112.112152	1427.563232
114.126717	97.521568
115.053963	1098.374268
116.062202	2587.814941
117.021095	38.571178
119.048927	107.890915
119.085663	3162.345459
121.06498	3020.500977
127.053757	135.107925
128.061951	930.864929
129.069778	2083.982666
130.122406	2242.712402
131.049561	1507.47937
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133.065125	1223.175659
133.101624	647.387573
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141.070419	242.93396
143.084869	559.742188
145.065582	636.555359
145.101288	4223.808594
145.116821	74.40966
146.072647	3967.715332
146.081131	131.770355
148.088043	521.895264
149.095795	1243.495361
153.068893	63.623215
155.061234	86.49559
155.085419	499.528381
157.100845	252.501862
158.072311	204.327271
159.07869	450.497955
159.117416	97.146408
161.095764	10012.575195
161.11496	128.167007
171.081024	212.141922
173.096054	716.147766
173.132965	2290.517578
173.96138	18.629265
175.111343	821.135376
183.117661	526.582886
185.096069	169.795288
186.102097	689.059082
201.127762	6394.779297
202.123581	77.082703
219.130722	50.128242
236.16629	88.862839
278.211792	2632.432861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220752
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etodolac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2[nH]c3c(CCOC3(CC)CC(=O)O)c2ccc1
INCHI=InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
INCHIAUX=NNYBQONXHNTVIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220752
SCANS=9269
115.056015	325.509338
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142.064102	96.188965
143.073013	6460.230957
155.069565	140.516373
156.082153	379.615051
157.08873	887.185974
168.079498	146.410675
171.102722	81.087463
172.112	9337.455078
172.760345	20.385408
173.198227	36.469128
180.080948	273.777832
195.105865	102.694572
209.123337	147.392883
210.127701	800.840759
224.142975	448.938171
228.136444	182.712814
237.115433	81.290924
252.140884	195.829605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220753
PEPMASS=350.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lotifazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl
INCHI=InChI=1S/C12H9Cl3N2O2S/c13-12(14,15)7-19-11(18)17-10-16-9(6-20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17,18)
INCHIAUX=SMQXDOVGKKMUIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220753
SCANS=9270
69.007965	334.268524
76.979385	120.399864
91.054329	4682.391602
94.944923	3951.112061
96.942574	780.788208
104.049675	399.666687
106.06459	231.405945
116.049911	314.035553
121.010345	146.18959
123.026466	224.343063
130.921722	2536.446045
132.044891	131.568222
132.918304	621.940552
134.01886	991.270264
135.025986	4357.98584
148.020798	67.970612
149.026093	111.509583
150.036514	957.316101
176.016876	1363.958618
176.040894	1169.889771
177.048355	5622.841309
203.027756	11446.18457
205.016373	113.456818
221.038498	2855.225586
314.97525	218.636673
350.955414	176.617081
352.950531	199.287231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220754
PEPMASS=287.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avadomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
INCHI=InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
INCHIAUX=RSNPAKAFCAAMBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220754
SCANS=9271
36.000149	100.271324
39.023281	132.129181
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65.038025	752.402771
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269.102295	431.221771
270.088135	597.572632
287.113617	7484.519531
288.048828	13.770948
288.107117	144.037567
288.506348	39.944973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220755
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROQUINIMEX [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
INCHI=InChI=1S/C18H16N2O3/c1-19(12-8-4-3-5-9-12)17(22)15-16(21)13-10-6-7-11-14(13)20(2)18(15)23/h3-11,21H,1-2H3
INCHIAUX=SGOOQMRIPALTEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220755
SCANS=9272
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158.060867	15.193978
170.956177	70.562927
202.049698	6573.526855
202.987671	22.925182
220.063141	49.383755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220756
PEPMASS=398.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SD-06 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)N1CCC(c2c(-c3ncncc3)c(-c3ccc(Cl)cc3)n[nH]2)CC1
INCHI=InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
INCHIAUX=CATQHDWESBRRQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220756
SCANS=9273
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340.152283	28.819733
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354.091827	97.172905
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354.125702	35.210304
356.096832	50.721329
380.127777	575.109863
381.126648	17.598272
398.138885	3834.02832
398.168732	16.026581
398.19693	11.194313
400.130859	30.091513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220757
PEPMASS=510.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ahr-5333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc(C(C)=O)c1
INCHI=InChI=1S/C30H33F2NO4/c1-21(34)22-4-13-28(29(20-22)36-2)37-19-3-16-33-17-14-25(15-18-33)30(35,23-5-9-26(31)10-6-23)24-7-11-27(32)12-8-24/h4-13,20,25,35H,3,14-19H2,1-2H3
INCHIAUX=QFUKWQQHSSRPQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220757
SCANS=9274
41.039242	136.226273
42.034782	387.076843
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108.080055	114.491096
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115.053856	163.275955
119.04747	37.025913
121.045792	209.136856
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126.128876	94.401482
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133.044495	77.937096
133.066086	136.588867
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136.055573	169.119995
137.059525	874.677429
141.07135	92.229607
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147.044861	98.517288
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148.047974	76.76796
148.057434	36.997715
149.075562	124.050194
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159.058395	96.575699
161.076538	219.569138
165.090637	108.854546
173.076248	84.09642
175.076691	70.613106
176.079453	32.155869
176.086899	164.743515
179.071564	255.489227
183.059723	78.63559
188.085693	312.600708
192.119095	127.010262
193.086578	55.271488
203.065292	243.159286
204.121399	31.285847
215.065948	28.301086
217.085175	87.953606
222.115479	59.383335
236.124893	33.213524
236.13266	50.136299
241.087006	51.902596
246.149292	58.286041
279.138702	63.32922
284.125549	117.385574
286.135895	39.618908
298.140503	4416.048828
300.144714	136.893585
300.156311	5001.560059
300.17511	123.813477
301.181946	47.526463
312.155579	89.868469
316.151337	179.766403
326.171631	3914.553223
328.095032	19.641153
344.182434	243.552322
450.222961	23.027252
450.230347	79.545326
451.232452	31.329615
460.218842	25.49576
492.235809	24986.990234
492.264709	67.988312
492.321655	13.946346
492.515686	19.221672
493.14801	25.82708
493.260834	60.359169
493.266113	42.653255
494.260681	45.469467
494.995605	19.871193
495.118317	13.184111
510.229706	164.405426
510.247437	3453.646729
510.270844	46.726845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220758
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-16(18)17(14-15)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=KGPNWWKMCVMHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220758
SCANS=9275
20.228767	137.0
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101.014824	288.0
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128.02742	1451.0
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130.047928	212.0
131.063126	218.0
137.035965	1697.0
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142.062225	118.0
143.050644	360.0
144.051575	110.0
147.056976	9083.095703
148.561432	131.0
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151.052628	472.0
161.067368	284.0
161.075974	283.0
163.075134	132.0
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165.028458	130.0
165.068146	110933.882812
165.082947	2128.0
165.440369	196.0
165.448318	197.0
175.087906	259.0
179.081879	2805.750488
193.098602	16003.0
207.112762	127.0
220.992294	128.0
221.130707	4775.857422
271.092529	258.0
363.168854	150.0
951.298584	122.0
974.737	113.0
980.24646	137.0
1094.793579	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220759
PEPMASS=385.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162796 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(OC)c(F)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-16(18)17(14-15)20-3/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=KGPNWWKMCVMHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220759
SCANS=9276
56.057808	79.0
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160.028854	76.0
213.035492	330.0
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385.153381	76.0
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386.154175	210.0
387.985077	51.0
430.026123	109.0
441.398682	81.0
1287.951172	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220760
PEPMASS=323.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-[2-(2,5-dimethoxyphenyl)ethyl]-4-ethyl-quinazoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2cc(CCc3c(OC)ccc(OC)c3)ccc2ncn1
INCHI=InChI=1S/C20H22N2O2/c1-4-18-17-11-14(6-9-19(17)22-13-21-18)5-7-15-12-16(23-2)8-10-20(15)24-3/h6,8-13H,4-5,7H2,1-3H3
INCHIAUX=PLSOFLNMARXGBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220760
SCANS=9277
77.039291	75.213531
79.054718	113.37056
81.070107	28.929642
90.046814	63.782341
91.053612	43.31443
103.054977	133.444778
107.049179	266.449799
109.064964	29.657408
117.057541	39.012589
118.060692	28.823637
120.056892	41.297523
121.063835	106.018463
130.064941	734.062134
135.044098	18.539951
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137.059616	607.333313
140.04953	66.754028
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144.081421	617.70459
145.074829	34.643223
150.066895	157.87236
155.060287	67.598221
155.072968	46.593964
156.07106	37.681046
157.058548	43.141014
157.07605	13829.477539
157.089905	141.917725
157.09726	38.196087
158.068695	43.884689
158.084381	173.120575
158.094452	63.468819
165.090897	77.277283
170.083252	155.478928
171.091782	2929.711426
172.089066	74.995361
172.099594	29263.738281
172.115372	86.632156
172.127121	29.14036
172.133804	53.723061
172.24408	23.925892
173.096039	49.680576
173.112564	166.1931
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173.410675	12.401257
185.106964	398.882782
277.132904	35.069862
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293.117493	345.68634
293.12854	7445.660645
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307.144562	377.110596
308.141235	92.396301
308.151855	2278.521973
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323.138489	25.428528
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323.175293	12499.405273
323.188782	56.1077
323.197876	33.266289
324.160919	43.759445
324.196106	78.510437
324.743835	24.312296
324.966064	18.706554
325.850311	12.832584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220761
PEPMASS=452.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRP-101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c(OC)cc1)C(=O)O
INCHI=InChI=1S/C26H26FNO5/c1-3-19(26(30)31)14-18-6-13-24(32-2)23(15-18)25(29)28-16-17-4-9-21(10-5-17)33-22-11-7-20(27)8-12-22/h4-13,15,19H,3,14,16H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=VRHOBXXCNBZJRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220761
SCANS=9278
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276.806763	66.0
335.107727	95.0
364.134338	789.875
367.471222	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220763
PEPMASS=379.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E3330 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(=CC1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O
INCHI=InChI=1S/C21H30O6/c1-5-6-7-8-9-10-11-12-15(21(24)25)13-16-14(2)17(22)19(26-3)20(27-4)18(16)23/h13H,5-12H2,1-4H3,(H,24,25)
INCHIAUX=AALSSIXXBDPENJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220763
SCANS=9280
139.037949	23.262711
153.053986	29.186197
181.085022	52.497185
209.078629	61.91539
223.094452	53.388489
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277.143219	30.098925
319.151672	37.873039
379.213013	42.988941
379.247833	24.74568
381.192413	27.874025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220764
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=78441-82-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1
INCHI=InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
INCHIAUX=IZTBLLPMEZOKSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220764
SCANS=9281
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194.039124	100.972946
194.075317	80.673187
195.981323	70.133278
196.9935	352.781403
203.005737	1553.085449
204.057648	44.934834
205.040512	42.914062
207.033752	835.695557
219.068893	300.067352
219.075485	76.647453
220.054001	244.021515
221.044571	69.383339
221.084305	96.390266
222.069641	2031.826904
224.018631	184.667648
225.04335	432.006439
237.07991	924.87439
249.02565	491.466553
267.037445	354.180054
267.048035	64.001411
268.021057	449.743896
268.030029	122.058281
285.046814	537.620605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220765
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BBIMHFSPNXQFAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220765
SCANS=9282
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183.011124	21.0
183.031494	12.0
183.371613	17.0
185.111206	28.0
185.517441	35.0
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186.777435	42.0
226.078171	74.0
269.210907	55.0
362.346405	11.0
530.758911	11.0
848.933838	11.0
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876.351929	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220766
PEPMASS=464.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6904654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220766
SCANS=9283
54.510765	55.94249
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186.127014	415.640167
197.102539	220.385681
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306.18045	51.028793
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315.18512	43.893002
331.207947	54.382732
464.269714	281.256195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220767
PEPMASS=276.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=73535-50-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1nc(N)c2ncn(C3CCCCC3)c2n1
INCHI=InChI=1S/C14H21N5O/c1-2-8-20-14-17-12(15)11-13(18-14)19(9-16-11)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,17,18)
INCHIAUX=HCCZHQLKTDQYBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220767
SCANS=9284
55.04977	1262.345947
80.023056	55.550041
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194.103592	503.5867
194.110626	70.38623
234.134369	728.632385
276.181	165.446671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220768
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220768
SCANS=9285
104.051094	74.334961
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237.032501	182.146683
257.039276	320.576996
518.120667	9515.399414
518.154968	128.507736
518.189148	100.461281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220769
PEPMASS=589.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=91040-25-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(c3cc(Cl)c(Cl)cc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C28H30Cl2N4O6/c1-17-24(27(35)39-3)26(19-5-4-6-21(15-19)34(37)38)25(18(2)31-17)28(36)40-14-13-32-9-11-33(12-10-32)20-7-8-22(29)23(30)16-20/h4-8,15-16,26,31H,9-14H2,1-3H3
INCHIAUX=IGOSKUGZRLFXGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220769
SCANS=9286
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327.095642	56.083572
357.108826	397.776215
359.123627	2198.309814
359.139221	123.669937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220770
PEPMASS=606.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BKESGYCEDGCSAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220770
SCANS=9287
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407.881012	55.178181
411.351379	12.717334
417.072205	792.420837
606.101685	104.762428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220771
PEPMASS=370.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL15578 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
INCHI=InChI=1S/C17H21Cl2N3O2/c1-11(2)21-8-13(23)9-24-17-15(19)5-4-14(18)16(17)12(3)22-7-6-20-10-22/h4-7,10-11,13,21,23H,3,8-9H2,1-2H3
INCHIAUX=DROIRVKNZDBEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220771
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328.052368	241.0
370.107269	611.412354
372.112061	230.0
820.722595	120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220772
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016220772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220772
SCANS=9289
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651.09668	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220773
PEPMASS=308.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220773
SCANS=9290
27.422579	75.774582
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134.047028	655.923645
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165.012024	579.112183
167.029755	137.970932
193.043701	1363.668213
221.07428	4794.566406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220774
PEPMASS=278.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=venlafaxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220774
SCANS=9291
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220775
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220775
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220776
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220776
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220777
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1
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INCHIAUX=GUDVQJXODNJRIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220777
SCANS=9294
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265.16748	118.0
269.195435	11.0
282.144348	111.0
305.197906	56.0
322.228333	764.767578
322.254791	24.0
324.316284	61.0
490.352783	11.0
512.280823	11.0
592.400696	11.0
761.767273	11.0
770.008301	11.0
789.392029	11.0
1261.811279	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220778
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarizotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220778
SCANS=9295
44.043468	43.758327
56.045444	140.823303
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66.030594	79.232918
67.854645	16.75724
70.061935	208.294113
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109.042915	1106.806519
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117.069267	737.467041
119.049301	164.064102
119.084465	117.014786
121.0448	62.891197
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128.061035	197.282959
129.068695	165.435959
131.048065	71.161583
131.083633	167.354218
132.057083	107.268051
133.043991	4746.43457
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145.063828	928.697083
146.052429	1569.522705
147.069046	40.15818
147.080566	539.892639
158.038681	72.071136
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159.06012	12971.039062
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166.06485	1494.921265
166.072556	78.362488
168.084946	131.211746
169.042435	250.21315
171.047714	621.348328
173.062302	251.155182
184.05661	291.556793
184.987289	70.842911
185.063492	15912.280273
185.08049	113.373589
185.101227	41.332699
185.90976	14.518577
186.040421	92.589821
186.071442	44326.289062
186.087891	258.171173
186.203888	13.659494
186.387436	29.020128
186.546112	20.904234
186.88118	20.858002
187.032257	37.790047
187.05658	50.496243
187.139069	12.959177
187.195724	24.049206
187.374634	17.619453
188.066238	14.856915
188.087067	5846.173828
188.103424	51.266846
197.052811	70.457153
203.097702	96.169479
204.095718	28.188072
212.087631	148.761963
214.089645	99.570221
215.097443	224.421539
226.101791	54.695889
227.102646	69.756714
229.111801	64.625298
263.112671	57.339172
264.117615	209.268295
274.102539	40.367596
278.098877	58.779152
280.115906	67.043549
291.102448	166.27037
292.103149	15.128834
292.113678	2058.554688
293.113098	88.442749
294.134705	114.90995
304.113464	123.838448
306.128754	570.948181
320.143982	1140.480591
321.139252	56.850784
330.132874	74.977364
332.144257	2397.088379
332.158752	82.176628
349.156219	22.285606
349.170532	1827.37561
349.181671	217.263885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220779
PEPMASS=481.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocapramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QAZKXHSIKKNOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220779
SCANS=9296
22.967245	11.0
24.1201	11.0
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99.293716	24.0
99.342239	12.0
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100.238152	21.0
100.491486	13.0
100.636391	15.0
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112.075142	2409.888672
112.081139	11.0
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138.125626	178.0
138.133713	60.0
139.087234	212.0
141.1017	8003.0
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142.217163	22.0
142.25087	40.0
142.520752	12.0
150.011795	13.0
233.115112	113.0
242.070724	364.0
252.204208	311.0
252.211716	529.0
256.084167	139.0
269.112976	95.0
313.142883	81.0
368.163544	71.0
421.973206	81.0
436.250153	124.571426
437.257385	259.0
481.270905	507.0
769.816528	11.0
780.398193	11.0
827.490112	11.0
863.935852	11.0
1168.861328	11.0
1286.950317	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220780
PEPMASS=329.976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-[2,4-dichlorobenzoyl]phenylsulfonamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NS(=O)(=O)c1ccccc1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C13H9Cl2NO3S/c14-9-6-7-11(12(15)8-9)13(17)16-20(18,19)10-4-2-1-3-5-10/h1-8H,(H,16,17)
INCHIAUX=TXHQSKPOVJIXCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220780
SCANS=9297
77.035706	877.908691
77.040756	103.739738
95.04702	38.866154
105.04258	86.582817
108.982567	110.843781
126.99131	64.23568
126.994873	70.132683
140.999725	126.129173
144.960876	384.323578
172.955536	2753.901611
172.966919	405.523712
174.952911	457.755859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220781
PEPMASS=287.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cannabidivarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O
INCHI=InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3
INCHIAUX=REOZWEGFPHTFEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220781
SCANS=9298
36.999878	96.260132
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160.049393	92.987465
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191.10495	191.013992
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231.137573	2180.781738
245.154327	88.767868
269.188629	261.012543
287.19986	844.174438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220782
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-(4-Phenoxybutoxy)psoralen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KINMYBBFQRSVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220782
SCANS=9299
50.011246	145.96347
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203.034042	7720.369141
215.033051	1642.124512
257.083038	109.749062
351.127869	169.251297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220783
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=STENBOLONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CCC2C3CCC4CC(=O)C(C)=CC4(C)C3CCC12C
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INCHIAUX=FYTLCZSXKONUTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220783
SCANS=9300
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267.212128	1893.220459
285.221985	1196.763184
303.23175	1292.767334
345.243469	1127.591797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220784
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=COTI-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)
INCHIAUX=UTDAKQMBNSHJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220784
SCANS=9301
39.013321	141.0
68.482338	11.0
97.063576	104.0
107.081535	117.0
123.040169	83.0
193.082718	111.0
252.132278	91.0
261.192719	41.0
307.121582	67.0
309.601013	21.0
364.178375	62.0
365.123108	83.0
365.151001	186.0
365.198151	74.0
379.771545	12.0
467.667267	11.0
576.725647	11.0
898.603943	11.0
1210.680542	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220785
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=78441-82-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1
INCHI=InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
INCHIAUX=IZTBLLPMEZOKSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220785
SCANS=9302
43.017727	597.318176
43.031151	139.419968
44.049301	454.872528
44.978561	260.816223
45.975349	117.8172
53.038353	293.1008
55.02935	178.981232
58.064743	278.681793
58.995754	382.28949
59.989887	219.492111
61.009926	478.392303
63.985256	115.045456
65.037979	184.840897
68.023315	1137.476318
69.043983	637.236389
70.039536	225.337936
72.986008	163.753937
75.000549	150.369568
76.021362	501.678864
77.947113	607.378479
81.033134	4003.219971
81.069252	202.16008
83.048409	757.647278
85.010498	405.333008
86.005798	1229.556519
88.021141	2464.45752
88.979187	210.277679
90.000374	1165.451904
91.053391	799.135376
94.039162	1243.833008
95.038574	87.406128
96.054947	9171.323242
97.010056	366.788574
97.027847	322.14035
97.052048	253.861679
99.995323	315.848816
100.021965	117.250992
101.016319	1919.599609
103.030273	37.160076
107.058502	123.73024
108.045387	456.732269
108.07914	103.228264
109.027283	440.979279
109.063606	852.979187
110.059525	4369.53418
111.025658	185.781601
113.005157	454.976288
113.015953	1050.930664
113.046402	111.177872
115.005989	79.16404
115.03286	158.393265
115.990776	57.931812
117.011635	398.353729
120.057358	206.14801
121.037094	125.538544
121.972542	1861.830444
123.023689	131.310287
123.054016	89.022728
125.004913	4303.855957
125.041084	319.325073
126.32476	23.712448
128.027283	3360.394043
128.036758	78.89032
129.022171	318.436462
130.04335	659.556763
132.022583	159.867584
133.038757	152.475296
134.017227	303.973938
135.025192	1210.751953
135.055405	186.634399
138.092407	141.100784
139.00737	194.698624
141.021927	175.209488
148.983475	280.45285
153.036301	3038.313232
153.051437	33.022728
155.036804	200.374512
156.0103	345.248016
159.033142	3231.988525
161.029739	68.292488
161.080688	102.479256
168.048004	361.552368
175.99469	631.383423
177.076889	440.807159
178.042923	60.65316
181.007614	168.242096
184.995148	947.108704
187.005417	114.360672
191.005157	2794.328369
191.015198	165.597824
191.023438	125.717384
192.002106	144.921936
192.058578	127.296448
193.036438	66.027664
195.058685	278.06424
196.993973	318.858704
203.00528	1240.942993
204.055496	75.424896
207.030869	650.365662
219.069153	390.581543
220.054291	218.666992
222.069489	1396.380859
225.042114	376.934814
237.082581	493.466278
239.991318	81.168968
249.030197	175.227295
267.036652	323.426422
268.022522	497.974365
285.044983	432.95752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220786
PEPMASS=419.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valbenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21
INCHI=InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3
INCHIAUX=GEJDGVNQKABXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220786
SCANS=9303
69.069595	715.427246
72.080215	760.371338
103.05349	284.444092
105.069176	320.363129
146.074173	108.055878
159.063507	114.058647
160.087982	208.508347
165.090759	2352.1604
176.066788	114.706688
177.091721	379.877014
189.093216	229.709457
190.087112	687.950317
192.101822	2913.024658
203.103622	193.441315
205.109283	1442.828247
217.123672	103.181557
302.211182	6481.043945
320.222076	1381.340576
419.290344	5700.083984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220787
PEPMASS=308.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fabomotizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2
INCHI=InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220787
SCANS=9304
39.022785	216.17424
41.038479	572.305908
42.0336	4388.367676
43.054012	332.5047
44.049461	258.246033
45.033295	596.36377
53.038914	96.538696
55.041851	175.959305
56.049225	682.308411
58.064888	878.800781
58.994698	96.758301
68.049263	1462.340698
69.070488	177.203781
70.015457	31.72645
70.064674	22404.554688
70.073441	224.985855
70.659615	10.465704
71.062317	68.331108
71.072708	86.501167
71.165558	12.04255
72.043938	426.252014
79.056625	105.409874
84.050713	32.680435
84.080276	6433.688477
84.087799	56.662834
85.051765	292.787506
86.059418	348.028076
86.095985	2037.47998
94.064926	66.951607
96.080399	333.170898
100.075394	54.113773
107.063293	48.161575
112.075554	211.480835
113.997307	80.887123
114.048378	38.871223
114.05632	34.142323
114.068672	51.634922
114.076454	41.671722
114.081482	80.487381
114.09082	79410.609375
114.103531	915.051575
114.220261	30.461708
114.235962	22.830484
114.400436	80.748344
114.407875	78.454773
114.524979	32.27018
114.707558	13.930438
114.798409	18.85301
114.849846	18.572289
114.860504	17.887974
114.897537	23.510794
114.912872	26.275677
115.054314	13.069654
115.061249	27.672199
115.085655	90.278236
115.140091	10.740603
115.197495	12.998293
115.865646	18.833319
134.045303	86.899414
135.054977	181.466537
135.067001	35.43721
137.999969	139.278076
159.053055	101.518745
160.06456	21.59194
165.011398	129.039078
193.042633	315.188141
194.045242	43.250626
221.074463	2070.846924
222.06987	48.394192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220788
PEPMASS=270.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bifemelane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCCCOc1ccccc1Cc1ccccc1
INCHI=InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3
INCHIAUX=QSQQPMHPCBLLGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220788
SCANS=9305
26.810244	62.0
29.917362	12.0
43.293377	33.0
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46.064568	90.0
51.023342	116.0
63.955654	80.0
70.064911	103.0
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83.568108	105.0
85.771988	69.0
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90.091202	988.0
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102.040367	106.0
102.045616	489.0
102.927574	124.0
102.967415	23.0
103.023201	27.0
103.040733	25.0
103.053513	27997.869141
103.065727	464.146057
103.166725	11.0
103.209801	31.0
103.639465	24.0
103.648773	50.0
103.905052	26.0
103.917862	52.0
104.480591	22.0
105.044846	82.0
105.678413	27.0
106.011276	37.0
106.980515	89.0
107.349586	37.0
115.052193	227.0
115.055916	125.0
122.060448	110.0
141.069244	1100.0
152.062515	544.0
153.068726	979.0
153.080582	110.0
165.06987	5298.965332
165.083969	174.0
165.288742	39.0
165.858658	29.0
165.891022	39.0
166.077301	8093.237305
167.072479	119.0
167.08815	140.451736
167.161804	24.0
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176.199326	122.0
177.069763	105.0
178.075272	374.879303
179.085419	1462.0
179.102814	104.0
179.843445	21.0
181.100891	17178.583984
181.523941	11.0
182.017319	38.0
182.148712	28.0
182.373474	42.0
211.148682	62.0
279.819824	11.0
732.585999	11.0
1077.068726	11.0
1079.936523	20.0
1193.011475	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220789
PEPMASS=464.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6904654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1
INCHI=InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3
INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220789
SCANS=9306
77.03862	86.403816
79.053223	195.853455
91.054131	246.118774
95.072975	96.237282
103.053604	69.960121
105.069374	4277.132324
105.076805	144.728516
105.082504	40.541039
115.05484	76.071777
123.080353	304.168091
129.072418	94.567657
130.064148	901.100647
133.064468	9897.393555
133.0755	346.624146
142.065598	131.221512
157.076431	79.998116
158.078613	22.258743
158.083313	830.401855
174.127472	302.594391
186.127258	53.747967
197.109421	99.886925
199.122314	138.927765
291.150574	129.811295
291.154694	22.124083
306.185669	85.119339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220790
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220790
SCANS=9307
92.05024	87.0
104.050789	164.0
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256.382324	11.0
257.030243	157.258789
257.038666	660.362244
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277.040009	300.0
277.052338	70.0
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450.087585	94.582092
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490.122314	75.0
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498.120972	208.148209
516.964966	100.0
517.05426	111.0
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518.022522	115.0
518.102844	204.222229
518.12207	16895.150391
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518.877258	77.0
519.167053	68.0
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519.414001	41.0
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519.897339	12.0
519.915283	36.0
520.0979	71.0
520.395813	24.728571
520.448975	13.0
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520.972229	25.0
521.026001	61.0
521.531616	14.0
521.578247	39.0
522.224121	25.0
897.476868	28.0
904.146973	47.0
906.557068	80.0
906.84082	93.0
927.344788	57.0
929.148743	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220791
PEPMASS=606.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160923 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1
INCHI=InChI=1S/C25H19F4N7O3S2/c1-41(37,38)36-16-7-5-13(9-15(16)26)11-31-23-14(6-8-20(34-23)25(27,28)29)17-10-21(33-12-32-17)39-18-3-2-4-19-22(18)35-24(30)40-19/h2-10,12,36H,11H2,1H3,(H2,30,35)(H,31,34)
INCHIAUX=BKESGYCEDGCSAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220791
SCANS=9308
76.351212	105.0
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126.39637	41.0
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139.075104	180.0
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202.033249	36337.0
202.053711	74.0
202.813477	48.0
203.180466	52.0
203.592606	61.0
203.599335	81.0
203.657745	57.0
204.028107	1317.304199
204.552902	44.0
204.856262	41.0
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228.056885	94.0
230.05513	718.0
233.11528	81.0
240.038589	102.0
254.567352	114.0
255.1315	73.0
258.782043	83.0
326.060791	80.0
327.227448	69.0
328.179901	57.0
346.130341	90.0
358.05368	118.0
366.164856	82.0
378.049835	73.0
378.062042	107.0
378.083435	134.0
378.098694	78.0
398.194305	89.0
404.253387	109.0
404.696106	128.0
404.790405	80.0
404.869415	46.0
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405.074249	43162.0
405.100037	260.0
405.157043	84.0
405.248718	54.0
405.334106	53.0
405.755219	108.0
405.912964	70.0
406.059845	216.792404
406.15033	62.0
406.479553	57.0
406.495392	51.0
406.663239	42.0
407.775696	43.0
408.226196	44.0
408.864258	61.0
409.372559	47.0
409.429749	41.0
411.759338	49.0
413.028748	47.0
417.075806	555.28595
510.099457	65.0
527.113098	87.0
606.085571	102.0
637.028137	41.0
690.51532	109.0
714.67688	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220792
PEPMASS=351.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-(4-Phenoxybutoxy)psoralen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1
INCHI=InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
INCHIAUX=KINMYBBFQRSVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220792
SCANS=9309
51.022999	461.216827
55.05368	1932.037476
77.037926	19144.59375
77.04731	241.356308
79.053635	10101.220703
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91.053665	2095.647949
93.03231	110.716629
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102.045937	120.590439
103.053696	745.163269
105.043571	889.245117
107.048691	27940.886719
107.059525	259.342804
107.06488	71.631805
115.056038	182.560226
119.048195	475.142242
129.044647	142.156784
129.06871	113.560226
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143.047684	75.518166
147.043533	4366.758301
147.057587	102.472198
149.095795	3955.189697
157.026825	291.259674
159.044464	659.017578
171.042328	88.53614
175.036865	372.448853
187.038651	976.609253
201.019089	358.313568
203.033936	3492.444092
204.030991	134.228683
215.034851	877.663269
257.083221	97.054306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220793
PEPMASS=370.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL15578 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
INCHI=InChI=1S/C17H21Cl2N3O2/c1-11(2)21-8-13(23)9-24-17-15(19)5-4-14(18)16(17)12(3)22-7-6-20-10-22/h4-7,10-11,13,21,23H,3,8-9H2,1-2H3
INCHIAUX=DROIRVKNZDBEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220793
SCANS=9310
56.049221	616.677002
69.044403	7191.861328
72.079803	247.850479
74.059242	1080.978149
116.106232	2011.22229
122.997749	200.678574
150.995087	207.393936
158.974411	535.387024
160.974197	222.135132
186.972122	228.148056
255.008713	3582.114502
257.005402	1108.247192
257.020172	82.965721
260.023926	196.473434
302.069061	304.920502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220794
PEPMASS=278.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=venlafaxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220794
SCANS=9311
39.022861	59.72739
41.038013	194.414108
42.033657	1652.880005
45.333241	98.274338
46.064686	587.889709
51.022526	206.798889
53.038139	188.437286
55.054302	237.851151
55.407173	45.625675
56.048805	366.947296
57.055046	80.557228
58.025784	74.664734
58.048096	59.477913
58.064972	76682.601562
58.074043	1606.417358
58.11969	38.795162
58.280037	17.4266
58.285725	273.814819
58.290634	177.750031
58.520733	33.691566
58.578857	18.319012
58.664047	11.785184
58.691257	37.446949
58.72102	38.187519
58.832218	17.1987
58.893776	14.521884
59.061993	304.767487
65.038666	580.333191
67.054115	780.945557
69.069122	471.8927
77.038116	2084.426514
78.049942	100.100067
79.053833	2918.505859
81.069389	3149.42749
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91.03373	53.855484
91.053741	9195.204102
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103.053856	156.299683
104.062325	207.919617
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115.053192	1104.262085
117.06974	1333.322876
119.048592	248.445221
119.059258	123.316071
119.083038	434.71167
121.048714	77.559204
121.064392	23091.978516
121.076271	346.888
121.225517	48.130386
127.054489	266.651581
128.060684	414.66272
130.041565	73.224831
131.048859	736.024536
132.056183	1481.180054
135.080505	1123.519409
141.068848	427.086212
143.0849	108.072975
144.057953	351.73642
145.064529	735.549316
147.079971	4688.385254
147.093033	110.838593
148.074478	172.626953
152.14267	153.690033
155.084732	206.177811
158.072083	435.017914
159.080353	1391.206421
161.091812	126.485847
161.099289	135.365997
162.091248	297.852509
163.099319	415.721985
173.096191	1157.0177
173.104584	45.561295
177.114548	145.460236
178.123535	153.479309
183.116364	162.396683
186.102997	65.640472
187.10997	189.7789
213.126755	59.125572
215.143646	779.230103
260.198853	155.710297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220796
PEPMASS=285.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaethidole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
INCHI=InChI=1S/C10H12N4O2S2/c1-2-9-12-13-10(17-9)14-18(15,16)8-5-3-7(11)4-6-8/h3-6H,2,11H2,1H3,(H,13,14)
INCHIAUX=SVYBEBLNQGDRHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220796
SCANS=9313
65.03804	5026.04248
65.70256	19.520082
66.033455	94.235664
75.000374	130.88501
80.049164	927.94458
92.042091	32.951279
92.048889	7429.664062
108.043869	4732.897461
108.052589	134.132172
113.015877	120.503944
129.03569	59.730095
130.043076	335.997314
156.011429	1356.522461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220797
PEPMASS=448.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1206101-20-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1
INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220797
SCANS=9314
109.063393	86.0
177.404312	11.0
314.09964	50.0
314.116364	91.0
391.338531	33.0
444.716339	22.0
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448.104401	100.0
448.140808	10565.207031
448.184204	24.0
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449.958191	46.0
450.045959	59.0
450.51474	23.0
450.721436	27.0
451.014893	24.0
451.875885	40.0
518.680542	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220798
PEPMASS=426.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1206101-20-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1
INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220798
SCANS=9315
39.02282	115.520638
41.038269	273.654785
69.032738	2363.765381
84.079262	88.140053
115.053955	86.385803
132.06665	47.823093
148.03949	23.027033
154.064423	160.794907
155.057343	62.168346
155.071442	140.731766
166.065018	285.069122
181.073502	54.515373
181.07872	89.258255
182.084763	147.079712
183.091095	73.764618
184.073318	102.794922
185.07814	77.668983
196.086426	307.872986
208.087143	473.845123
220.099991	63.919266
221.086838	62.808556
221.107376	91.254929
222.08725	112.066536
223.098114	4756.650879
223.107605	125.095856
224.079102	68.75798
224.117569	12.929965
246.107529	53.286888
250.084641	785.965149
250.101578	38.611317
251.163284	44.685867
263.130035	719.539917
273.114014	553.338318
275.125031	177.474884
276.101593	40.405735
291.104828	104.947304
291.123901	35985.871094
291.1427	120.738052
291.629059	20.148493
291.916107	23.418709
291.939667	21.533915
292.116241	215.424911
292.144562	54.390823
292.164459	32.391628
292.244995	23.771435
293.056702	16.068525
293.22583	26.733015
293.318695	13.811635
358.038849	43.497787
358.112518	37.926884
358.133057	9723.135742
358.15921	42.553116
358.829498	12.168264
408.149292	1990.671021
426.159332	5432.195312
428.919769	36.26973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220799
PEPMASS=322.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimcazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1
INCHI=InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3
INCHIAUX=GUDVQJXODNJRIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220799
SCANS=9316
41.037838	384.0
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84.080109	7089.0
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113.147339	11.0
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144.317535	11.0
151.120361	58.0
152.059586	309.0
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153.136932	66.0
155.153671	1890.647095
155.162979	127.0
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180.080154	11984.696289
180.089035	212.530029
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180.209503	124.0
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207.096832	80.0
207.105865	89.0
208.112198	1602.0
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216.677719	28.0
225.139435	78.0
265.166107	665.0
305.189697	56.0
305.2034	54.0
320.212555	304.0
322.085571	49.0
322.228119	5816.59668
322.250641	333.0
323.050262	153.0
323.202728	46.0
323.374969	44.0
323.530334	12.0
323.73941	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220800
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarizotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1
INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220800
SCANS=9317
56.04874	54.401005
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105.069534	73.186394
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133.044403	2411.523193
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145.065079	437.865631
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173.063736	123.79068
184.056015	125.21946
185.063599	7445.57959
185.082321	73.494621
186.055984	44.429512
186.070877	20005.308594
186.078156	161.010681
186.091553	135.131653
186.171036	24.975704
188.086319	2424.063232
188.105896	54.580814
197.052917	19.755583
201.079971	78.448914
203.098984	95.613335
204.077408	35.552402
225.093445	43.75983
241.11142	69.259537
249.094147	46.800846
280.116852	79.44635
292.113068	1421.739868
292.124481	104.547592
293.123383	203.302979
306.129578	202.335327
314.134369	14.729027
320.144287	742.860291
330.131378	38.482899
332.145905	1355.130005
332.160156	64.269623
333.141541	66.321495
349.169098	985.904297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220802
PEPMASS=287.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cannabidivarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O
INCHI=InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3
INCHIAUX=REOZWEGFPHTFEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220802
SCANS=9319
39.023006	142.939148
41.038681	411.739441
43.054665	201.143188
55.017319	161.464737
55.053547	362.395081
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77.0382	546.001953
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81.03421	130.087387
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91.053635	1259.182373
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103.051315	158.321716
105.069084	353.70929
105.089607	110.337639
107.049019	269.222717
107.084663	442.41449
109.065628	91.88974
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111.043839	90.658241
119.085571	94.056374
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123.043457	1792.494141
129.068878	119.353935
131.048798	108.919113
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147.042328	90.580544
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153.088348	167.240829
159.080902	139.142654
161.059479	241.340927
165.091095	1702.848267
177.090225	115.55011
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179.10704	270.109497
189.088974	268.499146
193.124023	90.580544
205.120987	277.852814
208.143265	147.175232
219.13588	343.01709
231.13591	431.585236
245.153671	69.067314
287.198486	240.707581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220803
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=STENBOLONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CCC2C3CCC4CC(=O)C(C)=CC4(C)C3CCC12C
INCHI=InChI=1S/C22H32O3/c1-13-12-22(4)15(11-19(13)24)5-6-16-17-7-8-20(25-14(2)23)21(17,3)10-9-18(16)22/h12,15-18,20H,5-11H2,1-4H3
INCHIAUX=FYTLCZSXKONUTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220803
SCANS=9320
39.023392	204.786957
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53.038227	323.334259
53.041489	97.567299
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105.069252	5775.255859
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108.055855	282.19751
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121.06398	261.152466
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131.08493	3202.744873
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134.069901	77.264343
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149.095749	429.630554
149.131744	668.07019
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155.085159	232.449844
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159.08049	78.010544
159.116364	721.863281
161.094955	169.610031
161.132126	1759.69751
163.147995	428.513184
165.124771	54.768131
169.101547	179.265289
171.116898	513.810425
173.131561	746.112305
175.109863	114.507301
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177.126953	100.915611
177.163437	409.579834
179.142746	151.317657
183.116592	48.966381
185.133667	805.579285
187.111221	51.068588
187.147842	8915.958984
187.161407	125.176254
187.84967	22.010618
189.127029	228.777237
189.1642	342.216339
191.144791	116.375595
197.131638	331.329285
199.147278	371.210205
201.128998	38.167015
201.164307	490.177673
202.08223	11.522472
203.145523	142.790756
203.178238	75.614601
205.158234	1388.415405
205.171432	39.282776
211.148804	251.518036
213.165314	143.23877
215.144669	130.154373
225.163635	344.030396
227.179413	270.53894
229.159164	164.671356
239.178909	65.597572
241.192932	104.546371
243.176697	104.410263
247.169922	63.91758
257.223907	31.030003
267.210968	934.646606
285.219177	382.177155
303.232513	817.175232
345.241638	624.701904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220804
PEPMASS=367.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=COTI-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)
INCHIAUX=UTDAKQMBNSHJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220804
SCANS=9321
43.018436	58.498074
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109.065025	16.527798
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223.093216	18.112091
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265.142059	11.460372
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364.184631	14.834769
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365.193634	117.409126
367.202454	11.159147
367.208008	13.989739
368.183167	12.811552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220805
PEPMASS=330.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=78441-82-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1ccc(CSCCNc2n[s+]([O-])nc2N)o1
INCHI=InChI=1S/C12H19N5O2S2/c1-17(2)7-9-3-4-10(19-9)8-20-6-5-14-12-11(13)15-21(18)16-12/h3-4H,5-8H2,1-2H3,(H2,13,15)(H,14,16)
INCHIAUX=IZTBLLPMEZOKSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220805
SCANS=9322
43.017982	611.259277
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236.072052	207.02681
237.080261	649.867676
249.026749	253.740479
267.036224	429.412842
268.021271	570.781433
285.046661	606.100281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220806
PEPMASS=419.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valbenazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(OC(=O)C(N)C(C)C)CC21
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INCHIAUX=GEJDGVNQKABXKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220806
SCANS=9323
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420.001404	20.0
420.320129	73.0
421.128723	20.0
421.592987	42.0
422.172852	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220807
PEPMASS=308.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fabomotizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc2c(cc1)nc(SCCN1CCOCC1)[nH]2
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INCHIAUX=WWNUCVSRRUDYPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220807
SCANS=9324
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42.034386	4459.694336
43.054142	338.392853
45.033958	1003.442627
53.038658	67.80687
54.033493	62.422478
56.049313	721.128967
58.065567	784.686157
58.994576	48.208145
62.531525	19.537277
62.568645	10.802954
68.049767	1546.429565
69.070488	178.588181
70.030022	86.2575
70.065193	21642.730469
70.074417	214.166641
70.307877	12.566653
70.853233	14.556553
71.03125	24.891985
71.061508	74.05114
72.043861	612.968811
84.080635	6964.865234
84.087646	75.667397
85.052422	215.543396
86.060539	498.031769
86.096443	2023.666992
86.829102	62.531952
96.082054	84.922966
106.064575	85.244865
112.076897	151.225769
114.030128	125.596634
114.051933	49.311123
114.06208	59.793465
114.078766	48.286873
114.091377	77901.414062
114.103996	865.665588
114.112679	48.110336
114.243774	20.222265
114.401932	171.978912
114.4086	102.202194
114.502853	15.256923
114.676025	37.444138
114.863762	59.015667
114.882996	33.87505
114.912582	18.905298
114.942413	16.663246
114.964691	28.29871
114.996422	43.110714
115.052483	10.446496
115.064278	14.144027
115.072052	20.408957
115.078354	30.562143
115.520203	15.728605
115.980705	37.200558
116.125931	13.954071
134.047104	141.365295
135.055634	455.662354
137.999573	103.210052
159.054443	184.831161
165.01062	192.63736
192.033478	97.608444
193.042831	410.411041
221.074677	1508.888184
841.994507	53.757038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220808
PEPMASS=464.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6904654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C(=O)N2CCC(NCc3ccnc4ccccc34)CC2Cc2ccccc2)c1
INCHI=InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3
INCHIAUX=WQZUOBIIPDZRJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220808
SCANS=9325
55.054337	72.774925
77.039398	42.476261
79.054604	294.58493
91.055962	377.782806
95.073059	45.305855
103.054932	201.471649
105.03994	41.88755
105.055962	11.900888
105.070053	3958.711182
105.077286	55.284622
123.080589	253.394424
130.065125	865.712463
132.080246	87.818535
133.064911	8205.039062
133.077332	215.453964
133.956635	13.554382
142.065643	312.416718
146.099228	32.241905
150.087708	23.404127
157.076843	105.269058
158.083038	680.426941
172.111115	55.502407
174.128967	185.013672
186.127441	112.035126
197.105896	57.519451
197.110123	61.678684
291.143127	65.536324
291.14978	96.118614
306.184357	107.627609
464.273651	21.446386
465.271393	14.160075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220809
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220809
SCANS=9326
64.019005	45.436996
76.018845	17.432331
77.040253	35.323071
78.033234	35.601482
91.029045	62.105587
104.048767	172.040665
105.043846	163.684311
122.03904	299.385468
122.044113	70.860031
130.040222	38.388958
131.060318	214.46579
131.077652	53.100098
146.040421	30.636189
157.045013	23.123865
168.062256	13.870101
177.050858	45.24263
182.032852	118.269714
188.043152	1544.159058
188.053421	58.153191
188.061813	58.001522
199.064346	39.538601
202.033966	24.797621
207.041977	66.639542
208.048752	705.280029
208.063614	11.891042
212.062027	105.722542
213.068802	400.757782
214.079208	180.577377
219.025085	25.358902
226.076004	194.72287
227.047958	1394.008911
227.058151	41.213428
227.076492	21.885666
227.083328	40.880665
231.069427	12.224563
237.03273	658.559326
239.072327	40.090771
251.026993	109.524666
252.079712	22.105614
252.086807	12.043077
252.094223	180.659332
257.038971	710.261475
257.044525	35.254978
258.039703	17.757061
276.081879	46.754826
277.044586	405.157196
279.101959	73.823227
370.083008	20.600199
397.085144	32.255592
421.122437	42.643368
422.121368	26.560383
432.472656	14.119555
436.550873	16.275455
438.095398	50.06987
450.076141	55.564186
450.088928	26.498959
451.081787	17.736799
451.095856	75.186607
451.101776	27.360027
458.102051	324.64505
471.100281	76.499443
477.104248	65.228348
478.087708	42.188164
478.109802	474.535034
479.385864	16.28289
490.105988	95.936714
490.122742	21.730598
491.113129	100.159203
492.11618	35.046661
498.096588	22.054739
498.115143	251.742249
517.722412	11.760184
517.955017	44.497517
517.988403	21.678448
518.030212	45.830833
518.059082	104.98542
518.075745	65.46228
518.095276	187.453552
518.101013	42.031353
518.120789	39300.914062
518.142334	11.809826
518.148132	211.139725
518.225098	14.741527
518.306335	14.319108
518.439758	36.795753
518.476318	14.179214
518.581665	12.049818
518.785828	11.735139
518.799438	32.465435
518.955078	26.472763
519.107117	282.426605
519.160645	26.445335
519.31488	14.106504
519.331116	11.544173
519.383362	14.862828
519.424377	14.082703
519.480286	33.672195
519.561096	31.348427
519.636719	25.191856
519.670593	18.202032
519.682373	21.64366
519.78717	22.021822
519.875122	15.838889
519.966736	15.751579
520.41095	18.284794
520.47876	11.317837
520.631897	13.357352
520.645996	17.793427
521.139465	16.180901
521.221069	15.499116
521.292725	15.157536
521.330017	20.047718
521.40686	22.26095
897.38324	21.010096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220810
PEPMASS=606.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160923 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(F)cc(CNc2c(-c3cc(Oc4c5nc(N)sc5ccc4)ncn3)ccc(C(F)(F)F)n2)cc1
INCHI=InChI=1S/C25H19F4N7O3S2/c1-41(37,38)36-16-7-5-13(9-15(16)26)11-31-23-14(6-8-20(34-23)25(27,28)29)17-10-21(33-12-32-17)39-18-3-2-4-19-22(18)35-24(30)40-19/h2-10,12,36H,11H2,1H3,(H2,30,35)(H,31,34)
INCHIAUX=BKESGYCEDGCSAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220810
SCANS=9327
122.006584	180.089401
124.055283	23873.535156
124.066788	99.808708
124.0737	68.66935
138.07048	287.044708
176.026566	392.411011
196.029083	11.283319
202.033447	20417.117188
202.052765	108.060646
204.031296	352.940155
230.052673	539.362671
405.074066	25917.955078
407.855133	48.576126
417.07608	113.900246
527.110901	75.577812
584.99292	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220811
PEPMASS=351.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-(4-Phenoxybutoxy)psoralen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(cc3occc3c2OCCCCOc2ccccc2)o1
INCHI=InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
INCHIAUX=KINMYBBFQRSVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220811
SCANS=9328
51.023247	242.281372
55.054722	980.36908
65.038498	118.739273
77.038605	12303.03125
79.054123	5113.606934
91.054916	637.589905
93.033043	140.084198
95.049301	1573.177734
103.054268	303.12384
105.045349	430.395721
107.049072	14492.080078
107.060265	63.16214
107.640015	22.348181
119.049171	466.254486
121.062943	84.934814
129.033249	172.360947
131.048096	981.992126
147.043976	2430.369629
149.095886	2470.139648
159.043121	496.443237
171.045502	43.303638
175.039398	294.810974
202.023514	70.499184
203.034332	2523.829834
215.035828	393.887573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220812
PEPMASS=370.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL15578 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(c1c(Cl)ccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
INCHI=InChI=1S/C17H21Cl2N3O2/c1-11(2)21-8-13(23)9-24-17-15(19)5-4-14(18)16(17)12(3)22-7-6-20-10-22/h4-7,10-11,13,21,23H,3,8-9H2,1-2H3
INCHIAUX=DROIRVKNZDBEFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220812
SCANS=9329
42.034924	109.159157
43.054951	158.908539
56.049835	1941.161987
69.044655	13177.810547
72.080795	955.830017
74.060234	962.895813
84.081779	124.224983
98.095917	461.51712
115.053085	103.248177
116.106987	3092.147461
116.118309	130.334763
122.999107	267.483521
150.994736	236.728073
158.97583	669.839111
186.971497	388.062134
241.00795	78.515244
255.00853	7777.190918
255.028595	131.9366
257.005157	2349.46582
257.017303	101.479042
260.023529	165.868896
302.073975	328.463989
304.068054	128.27623
370.108307	123.510376
1268.576782	28.969515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220814
PEPMASS=278.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=venlafaxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1
INCHI=InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
INCHIAUX=PNVNVHUZROJLTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220814
SCANS=9331
35.979111	32.432472
39.023666	76.660431
42.034424	507.267609
43.017883	43.875759
44.048203	73.296349
53.039684	168.881744
55.018452	42.905277
55.054623	163.356476
56.049763	183.365723
58.034695	48.161083
58.065308	32897.734375
58.074238	430.025269
58.286324	24.159145
58.290928	23.518192
58.376015	25.595175
58.536369	23.405365
58.566261	16.936392
58.851189	15.637168
58.912376	17.239464
58.922333	13.22206
59.061234	156.43895
65.038055	314.709076
67.055183	163.732971
69.069756	86.815659
71.074287	59.663815
77.038513	1424.365723
79.054581	1499.644287
81.070068	1596.698853
90.963821	61.489128
91.027138	10.612098
91.054123	5919.130371
91.063049	119.36412
91.114128	10.909122
93.069038	277.663849
99.08007	150.413376
102.047211	97.861633
103.053421	52.971596
104.062294	151.750076
105.036591	23.971193
105.070168	338.728546
106.040634	248.732086
107.049034	536.558105
107.085228	235.759369
109.088058	38.96402
115.054146	668.224426
117.069664	339.100952
119.050125	36.748688
119.085678	262.10321
120.943733	13.087125
121.043709	41.134537
121.064758	13925.708984
121.075172	164.225204
122.13224	20.341663
122.335312	23.701401
129.068726	132.056305
131.049774	240.205154
132.056396	772.252625
134.095795	57.169418
135.080765	257.048035
135.089325	85.26178
141.069138	112.570229
142.077942	81.204117
143.084824	143.628174
144.056946	262.330444
145.064392	269.452087
147.08049	3323.205322
152.141922	84.18399
155.0858	13.278278
158.073441	308.579437
159.080948	726.70874
160.08934	43.676281
161.070877	49.684475
161.095947	28.314146
162.096069	213.931992
168.091568	71.920746
170.069275	28.026104
173.096191	958.906799
177.114792	336.731476
183.118164	67.265305
186.068069	25.176704
186.104218	52.677624
187.074463	108.457138
187.113373	75.573746
188.077927	86.60096
215.142746	1229.641235
260.198273	79.358978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220815
PEPMASS=448.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1206101-20-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1
INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220815
SCANS=9332
314.114532	256.356323
342.134583	177.869232
447.98056	27.797142
448.002502	17.982672
448.141052	16403.755859
448.165558	84.705498
448.184479	38.841061
448.346008	38.145149
449.453094	12.260169
450.807953	23.092382
450.919342	12.271002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220816
PEPMASS=426.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1206101-20-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nn2c(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)cccc2n1)C1CC1
INCHI=InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
INCHIAUX=RIJLVEAXPNLDTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220816
SCANS=9333
41.039211	351.406494
49.674072	41.390465
69.033356	2164.923584
82.064445	85.463905
91.054176	89.608627
127.107132	10.940519
148.043442	108.018982
154.064987	228.884979
154.244431	43.342983
167.071381	106.436523
168.076035	189.46109
168.080765	213.062088
181.07605	96.997482
182.080612	115.23703
184.07431	168.947723
193.081223	37.335243
196.082901	186.446198
208.08577	346.621002
221.08223	65.872734
221.108902	57.591488
222.089722	258.490356
223.097595	4820.106934
223.111679	61.675087
235.099869	40.848927
249.076706	88.123177
250.084854	864.31842
251.077133	61.945702
262.122314	40.76387
262.394836	17.217251
263.09201	119.114105
263.129852	398.195404
263.138245	43.492428
273.112488	289.701935
274.123169	68.184189
290.635895	29.896643
291.031616	23.641958
291.062225	38.386013
291.123901	36124.882812
291.144409	268.444244
291.225311	10.020435
291.619812	37.157879
292.115234	114.284515
292.530243	12.958573
358.066254	22.737406
358.13324	9900.873047
359.162476	32.949413
384.112946	60.39629
408.148346	1776.224243
408.153595	45.293518
426.159119	4939.257812
427.942505	23.641958
428.051117	18.780554
428.153198	14.217885
428.170898	49.739864
428.187592	51.547913
448.46994	44.029716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220817
PEPMASS=322.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rimcazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1
INCHI=InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3
INCHIAUX=GUDVQJXODNJRIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220817
SCANS=9334
32.108017	19.308569
39.023655	136.619217
41.039101	471.328308
42.003822	10.648206
42.034904	383.724335
43.018013	38.080887
43.05537	89.764
43.489933	21.459707
44.049999	437.124268
50.041008	24.889986
51.461971	10.346958
55.054573	40.715096
56.049633	500.63559
56.054359	33.647236
57.070366	96.377769
58.065399	1336.709473
58.821907	13.135488
58.854908	11.39123
67.054581	100.228592
68.049728	29.306921
70.065231	1150.919312
72.080688	2006.127808
77.038116	52.492786
79.017891	12.500408
82.065872	102.034752
83.060555	56.598892
84.073471	39.3414
84.080933	11667.631836
84.088371	89.45871
84.092934	105.986153
85.022255	10.493095
85.07592	152.235916
86.096695	1471.008179
86.10141	65.322906
86.109261	48.102867
95.070038	48.155231
96.080528	68.525139
97.076485	776.15332
97.089905	49.848232
98.096581	627.49939
100.112061	81.478516
110.096802	58.010593
111.091377	536.333923
112.053856	32.383507
112.082245	29.944969
112.099594	4826.921387
112.112312	691.841248
113.10994	62.855991
114.126709	37.257011
122.901115	14.745306
125.108116	221.123337
127.052711	31.347107
127.12294	8076.440918
127.132019	70.562759
127.136124	41.460068
127.689445	11.954512
128.120224	18.945621
129.138733	206.465851
139.005035	22.110727
140.13089	157.769531
141.997925	27.890289
150.109222	28.793444
151.054596	71.706779
152.056915	27.070261
152.062241	785.091614
152.482391	12.412342
155.154343	4052.800293
155.16861	79.647087
178.063141	64.455734
180.055817	33.301426
180.069244	59.368607
180.080978	27491.009766
180.09166	53.598843
180.098709	74.200836
180.111221	28.314056
180.270294	10.820482
180.842331	15.509233
181.197739	11.961748
181.209442	12.90015
181.297867	13.113753
181.338608	17.300276
181.547592	14.124469
181.572174	13.773469
181.664581	35.167347
181.713562	10.65445
181.730392	13.903621
181.886658	13.748532
182.097687	253.750809
184.110794	266.4711
192.080612	15.636482
194.096558	31.182493
194.100418	62.208706
195.100021	34.875034
206.099716	31.942322
207.102463	31.687408
208.094711	24.286205
208.102081	17.039967
208.112579	3054.108154
208.124222	32.255817
208.134277	28.037359
220.112991	23.175741
222.129318	55.072449
234.130005	73.232376
265.171356	811.236023
266.179016	27.814014
279.171936	22.97858
305.195312	47.568977
305.200073	78.385468
320.200134	35.061642
320.21167	256.729767
322.136627	37.701084
322.212189	22.846542
322.227509	12420.169922
322.245178	44.556042
323.221802	126.594284
323.237274	48.361317
323.248749	48.679718
323.477783	14.565585
323.506317	11.533667
323.824554	13.318325
324.240692	71.223419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220818
PEPMASS=349.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sarizotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CNCC3CCc4ccccc4O3)c2)cc1
INCHI=InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
INCHIAUX=HKFMQJUJWSFOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220818
SCANS=9335
25.141235	34.538395
26.312881	18.021618
39.787788	37.378555
43.921936	30.891291
56.05188	75.272255
70.065186	52.404087
77.040016	79.021049
79.054909	60.213428
90.033478	58.784447
91.054146	608.099854
92.069763	15.935872
103.053421	63.760483
105.071571	99.49881
107.049721	581.067993
109.045258	525.167786
116.052284	80.205833
117.070038	278.825714
119.048126	139.873001
127.054016	53.91016
129.069458	12.953484
131.047684	58.535347
131.0858	103.119637
133.044815	1742.718994
133.053314	80.105591
134.071213	60.183483
139.054779	317.866211
140.048553	158.246979
145.065582	436.016205
146.052689	483.21347
146.063019	59.83577
147.079849	92.517822
158.040146	90.752701
158.054443	122.321724
159.060272	5713.70459
159.07872	245.215256
160.034485	17.619827
160.994247	37.5033
161.076584	16.06414
162.091415	75.925316
166.065277	559.863037
169.04454	115.054123
171.048141	230.147644
174.066879	41.190636
174.072708	95.363998
184.055878	64.446304
185.063843	5881.768555
185.077164	80.433144
185.082153	32.916168
186.071533	17474.699219
186.087296	39.659229
186.098679	21.756977
187.59996	13.501993
188.087173	1709.139648
203.094696	28.113815
203.100327	65.185364
214.105286	31.453716
241.111938	21.081812
276.119171	10.793355
280.112579	104.870491
290.080963	30.101202
290.09671	75.606781
291.100159	139.275192
292.113617	830.759521
306.129242	354.659576
320.14502	606.536865
332.14563	903.799622
349.171448	802.524597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220819
PEPMASS=481.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clocapramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)
INCHIAUX=QAZKXHSIKKNOHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220819
SCANS=9336
55.054016	62.485199
58.065849	33.477478
70.065628	61.238213
71.04895	21.682499
98.051094	11.94755
98.060265	5203.782227
98.070412	84.661568
98.076309	32.095074
99.057533	24.45937
112.076637	408.933258
138.128265	91.627464
141.102432	1205.803711
141.110947	33.225788
167.117218	13.652259
194.104904	13.291597
242.072296	56.022282
252.206223	52.96674
252.211014	18.634581
256.091675	45.340385
436.240814	22.913282
436.250183	78.773514
481.255768	16.547295
481.274811	103.348091
483.272095	22.741575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220820
PEPMASS=287.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cannabidivarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(C)C1CCC(C)=CC1c1c(O)cc(CCC)cc1O
INCHI=InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3
INCHIAUX=REOZWEGFPHTFEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220820
SCANS=9337
31.433451	11.0
32.038639	11.0
39.023102	246.0
40.551109	11.0
41.038639	347.0
41.044674	11.0
46.204296	11.0
47.967373	11.0
51.010975	93.0
53.445492	11.0
55.054573	84.0
55.061565	99.0
67.054741	456.0
69.03363	210.0
69.070587	1044.008423
72.369698	84.0
74.85173	168.0
77.038322	858.0
77.042633	246.0
79.053665	454.729218
79.057465	170.270782
79.830437	11.0
81.034752	123.0
81.070251	1099.0
81.841217	20.0
83.011894	165.0
86.226349	11.0
87.973549	11.0
91.053833	771.0
91.059822	106.0
93.070129	1375.0
95.050957	235.0
95.083977	46.0
97.063683	139.0
105.03511	84.0
105.044769	112.0
105.06958	434.327179
105.386307	67.0
107.050323	615.0
107.085793	533.0
109.028305	154.0
109.064957	109.0
109.102684	113.0
115.054764	86.0
119.087143	426.0
120.057556	40.0
121.06546	324.0
123.04483	1900.0
123.527527	11.0
123.810478	52.0
124.118248	83.0
129.071289	87.0
135.117523	256.0
135.946335	11.0
137.096939	78.0
145.097763	42.0
149.05954	116.0
149.094055	67.0
151.077179	176.0
153.091736	291.0
155.049469	116.0
155.088577	185.0
159.292572	11.0
160.050705	86.0
160.723007	53.0
165.090271	1596.0
169.072052	142.0
177.092819	109.0
177.117905	13.0
177.126266	74.0
179.104996	221.0
183.031647	11.0
183.076279	101.0
191.110397	34.0
193.124741	265.0
195.343597	11.0
198.141373	106.0
203.10437	119.0
205.123322	339.0
207.138275	477.0
213.088409	86.0
213.125092	69.0
219.137543	151.0
219.144516	83.0
227.042786	95.0
229.120621	147.0
231.137604	602.0
245.15358	93.0
255.008499	11.0
257.805115	11.0
282.297516	11.0
287.19519	86.0
287.203186	71.0
288.202179	153.0
289.788147	11.0
309.833405	11.0
315.007965	11.0
337.726227	11.0
340.108734	11.0
399.600586	20.0
411.288818	11.0
434.463348	11.0
475.375183	11.0
530.223755	11.0
559.98175	11.0
594.114746	11.0
601.164246	11.0
622.154602	11.0
636.908264	20.0
643.138489	11.0
681.747253	11.0
1004.174927	20.0
1169.216919	20.0
1205.69397	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220821
PEPMASS=367.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=COTI-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=S=C(NN=C1CCCc2c1nccc2)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)
INCHIAUX=UTDAKQMBNSHJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220821
SCANS=9338
43.01796	29.280182
64.977043	17.896635
80.947121	18.404713
93.070114	18.91325
119.08551	10.449852
120.062302	12.34479
122.112244	11.426426
123.042007	27.248198
125.020386	11.92869
151.1129	11.90179
163.074356	13.075196
165.050735	13.944082
179.107407	16.031824
193.082962	60.996075
217.042145	12.155483
223.095169	36.498718
235.129761	13.112334
237.110779	19.917469
249.110336	22.605265
251.125778	22.421185
253.107071	13.480718
277.179199	13.379525
289.140045	19.678818
291.155182	20.427059
305.166992	17.654646
305.1745	21.593012
309.170258	26.804825
319.189148	18.945225
347.182281	16.412134
365.160156	38.170456
365.19519	82.15625
367.210297	47.743397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220822
PEPMASS=286.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isothipendyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2c1nccc2)N(C)C
INCHI=InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
INCHIAUX=OQJBSDFFQWMKBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220822
SCANS=9339
44.047836	80.358299
55.974316	47.603523
56.048561	834.986023
58.064369	245.882843
68.977745	49.356659
70.065605	250.274384
70.994347	121.807617
71.072296	4049.925049
71.873169	24.176067
71.902	11.514809
72.080139	310.985138
77.039268	118.601601
78.040039	46.422318
79.0532	99.457428
81.985741	36.077019
82.995697	46.130932
84.080681	328.401306
86.096077	6927.04834
86.104149	277.61438
86.112221	43.954094
91.052841	88.186302
92.049316	118.554192
104.049934	148.261627
105.056313	36.708019
105.069283	575.815002
109.009926	142.716293
110.004524	135.226746
112.021797	171.445007
115.051964	49.103336
115.880188	52.178989
117.058922	120.265129
123.014572	77.92749
124.018959	49.323502
124.023682	75.127274
128.049622	226.443604
129.054916	62.483677
130.065155	1024.16333
131.058182	43.775402
132.068024	48.080849
137.015244	39.288475
139.040176	53.780262
141.05719	115.483376
148.021545	226.023987
155.059906	589.213684
155.089401	51.146095
156.067932	750.700806
163.032333	270.075439
166.052612	46.131886
167.061859	210.298492
168.067764	1817.64978
168.074844	33.299904
168.089951	52.709137
172.021057	655.970459
181.079971	118.054512
186.031296	53.507915
186.037094	93.555389
187.032471	98.411316
193.077072	129.335587
194.082809	70.278503
198.023483	217.709885
199.032379	7758.400391
199.04895	184.653732
200.026489	104.865372
200.039993	7962.212891
200.051483	140.836029
201.030701	126.41835
207.092514	307.896027
208.112442	24.653263
209.107208	456.759857
213.047638	298.676514
224.040909	42.909527
224.052399	126.249084
225.04747	794.123413
240.071472	64.36573
240.090378	40.736835
241.012283	34.888992
241.067291	27.83523
241.07933	52591.441406
241.091629	49.489948
241.09848	361.628113
241.333313	19.3811
241.535873	10.532656
241.887863	12.868532
241.98172	19.444757
242.007202	16.307026
242.069901	103.366402
242.170242	28.145761
242.208633	42.836586
242.698227	26.385031
242.890564	30.534971
243.075638	360.155701
243.415527	19.068928
286.140076	47.064995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220823
PEPMASS=371.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORCAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3
INCHIAUX=XHOJAWVAWFHGHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220823
SCANS=9340
37.005394	96.144844
39.01981	126.445229
41.023663	58.141098
41.037491	370.572296
42.03257	1621.040894
43.052666	672.928589
43.056896	71.51667
44.048286	205.758972
55.053089	5985.501953
55.059708	60.722336
55.064617	79.688629
55.837376	53.946434
56.004929	97.842964
56.048458	10369.05957
56.687168	23.812815
57.068611	281.80658
58.064926	745.862
64.524994	25.576269
65.037903	242.164536
67.053253	1270.684692
69.068413	492.812347
70.064903	203.41684
72.08017	1153.009521
82.064926	836.706421
84.072693	68.402924
84.080536	23955.166016
84.087036	68.865593
84.090668	138.971878
84.343285	43.881409
84.721237	65.099838
91.053604	19996.222656
91.063324	203.12941
91.157326	12.823395
93.068794	73.264908
97.100319	186.021164
98.095558	159.541916
110.096085	385.800201
124.111992	339.157776
126.101044	17.736519
126.127716	43114.3125
126.140953	237.069138
126.453903	21.553459
126.631638	25.764236
127.124756	20.890678
127.213318	10.859678
127.248154	22.262867
128.027023	407.026398
128.778702	20.242842
166.041733	87.425697
202.122116	69.063011
246.068298	403.850128
248.064682	110.8964
253.146118	559.294678
312.1073	154.299149
312.115479	505.417542
329.140076	121.67057
371.175171	28.168533
371.189117	4799.013184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220824
PEPMASS=352.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5065 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C16H15ClFN3O3/c17-12-13-9(3-11(18)14(12)20-4-7(19)5-20)15(22)10(16(23)24)6-21(13)8-1-2-8/h3,6-8H,1-2,4-5,19H2,(H,23,24)
INCHIAUX=IUQKXTKLHSXZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220824
SCANS=9341
129.055496	22.836439
139.074295	30.323328
146.053726	255.651413
186.058746	78.085968
201.059708	176.220978
212.067017	74.791496
263.038391	1313.676758
264.02948	83.484848
305.047668	146.923355
307.020264	49.820961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220825
PEPMASS=352.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adipiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12
INCHI=InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3
INCHIAUX=UAMAIHOEGLEXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220825
SCANS=9342
21.999973	78.754799
29.373209	89.837273
39.021515	169.941742
41.037064	252.010529
42.032135	4865.382324
43.027802	1532.101074
52.016838	540.25708
53.037384	1778.648438
54.033043	653.34491
55.02808	694.490234
56.048351	400.32843
57.04369	4491.891602
65.03788	779.084351
66.032967	3469.723389
67.028603	133.469528
67.041733	162.286301
67.05368	1943.809082
67.906639	70.838753
68.049133	504.039124
77.037941	8862.321289
78.033226	2037.54126
79.028343	5399.178223
79.040306	768.085693
79.053444	15544.603516
79.062317	205.452469
80.048965	6383.44043
81.04406	792.14624
81.057243	1080.746826
82.040115	856.01709
84.055038	16716.677734
84.064896	253.891953
91.053955	2067.984131
92.034966	113.91095
92.048698	2242.16748
93.044312	4448.524902
93.056969	619.42804
94.04409	74.029549
94.064941	10819.833984
95.060249	266.090271
96.025711	167.726379
96.055458	4338.995605
97.027969	89.931259
97.062935	5100.817383
104.048988	7460.79541
105.044601	2251.845215
106.06472	5319.951172
106.075974	113.420883
106.779449	67.885635
107.060066	6714.370605
107.072281	516.621887
108.055763	958.924988
110.040001	3372.6604
110.070946	1509.182739
115.073441	82.099747
118.050247	425.360046
118.065002	722.351746
119.04837	341.5271
119.059761	1669.91333
119.071953	249.082687
120.055534	11727.985352
120.068062	155.568344
120.080544	613.365723
121.07618	8900.797852
123.034813	1238.502075
123.093452	73.549721
125.071854	69.437546
128.049377	624.482483
129.046158	65.95256
131.060242	3940.938721
132.077423	192.848297
133.062912	4419.320312
133.075851	2884.679443
133.089737	115.90638
134.061935	146.912857
134.070877	18636.677734
134.086777	213.847137
137.050079	2688.692139
138.064148	101.20768
145.075729	1299.095337
146.069931	1070.506104
147.066299	2411.72876
147.079056	29347.566406
147.093552	221.370071
148.075073	1727.446045
149.094482	1156.432251
159.066467	1457.325684
160.086639	3295.454834
160.098038	208.784073
160.736938	103.497429
161.063568	87.578232
161.081879	59694.128906
161.096848	761.40564
161.103683	171.205307
162.102295	29655.220703
162.405029	108.449646
163.05426	219.1521
163.450378	45.114532
164.061615	30695.300781
165.075211	194.43013
172.086792	1322.266968
173.082291	4850.819336
176.061554	3952.695557
177.061646	214.55191
177.114899	188.150482
186.078781	436.920776
187.097305	1528.33728
189.113693	234681.140625
189.13031	11230.477539
189.513046	466.164948
189.521194	657.411133
189.883743	95.766823
189.902328	52.283524
190.008774	46.039421
190.037308	44.781895
190.153305	55.563023
199.098984	71.682556
215.072113	253.731918
244.092712	92.082321
267.104553	47.715542
281.093781	319.944763
282.102051	785.495117
308.13147	160.818665
309.110565	464.881897
311.142334	219.993164
322.118286	525.475403
323.128387	2771.59082
325.15744	1594.588501
335.142334	125.669319
352.167847	35496.90625
352.191345	157.054153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220826
PEPMASS=336.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=925676-48-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cnc(-c2c(F)cncc2)c(-c2cnccc2)n1)C1CC1
INCHI=InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
INCHIAUX=XUYURJQIMYCWBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220826
SCANS=9343
39.021217	90.881226
40.015057	31.196848
41.036762	308.567963
49.163811	37.058853
52.016834	28.365238
63.021725	74.922531
65.038086	102.109161
67.028664	124.009674
68.048744	80.331871
69.033005	1442.99231
78.033295	128.297073
79.040245	205.332626
80.048965	527.068237
83.027184	47.263577
90.034027	165.74028
92.04895	650.124512
93.007683	42.268074
96.024605	89.091347
97.032829	227.223038
103.028122	99.44915
104.048981	142.172241
105.044296	969.417419
110.039833	488.040558
110.060287	87.915863
117.044907	1373.719727
117.054512	59.522041
119.060287	1312.204102
123.035988	489.727905
129.045532	169.003677
135.034714	275.134399
135.05545	181.421341
137.050919	3473.594238
137.059235	112.045219
140.048462	108.513695
142.037964	80.558144
144.055283	42.391815
150.03714	50.152431
154.050598	45.666035
156.054321	38.800972
162.045609	360.919952
167.059341	451.394836
169.052048	157.120407
169.075119	52.286938
170.042999	33.887344
171.070084	34.872986
177.04451	51.822048
179.061646	96.596718
186.056946	107.757851
187.042099	38.830143
187.05452	11.167839
187.06572	274.796661
189.058121	90.888069
193.061584	150.418396
194.070847	499.688629
197.052597	28.806902
198.059494	11.173396
199.067764	489.358002
199.084534	48.110542
204.055084	206.531738
213.06926	84.592262
214.072632	95.404854
214.081207	27.465387
220.07402	212.322968
221.082993	964.145386
221.093704	46.755322
222.063812	64.166451
222.090149	60.794151
224.061356	470.300354
225.076004	49.914703
226.0793	59.047112
231.064926	84.912781
239.0728	567.331116
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241.088242	2397.848389
241.098846	19.236444
242.087051	67.595863
242.168716	11.108701
247.084656	55.576683
248.092667	1048.819336
251.071121	160.02095
251.080292	61.09972
254.097366	88.207268
266.08078	114.463547
266.087646	73.844147
267.092987	403.662018
268.099152	28043.806641
268.120392	116.962448
269.055786	33.260372
269.083527	6909.936035
269.115143	15.602865
269.228546	15.420174
269.247009	25.487503
269.803986	18.867048
269.964569	12.613934
270.0784	27.434431
280.099792	32.927837
280.629883	39.396618
281.117218	41.003239
291.102814	63.364239
292.100739	40.578041
293.117615	43.732529
294.078308	2448.428711
294.11377	199.768097
294.833801	13.042198
295.085175	92.967781
308.086761	94.842308
308.097229	49.901772
308.106567	65.434753
308.121948	26.087633
308.129761	1790.096802
309.114349	47.741795
318.115753	133.018539
321.100006	23.424572
335.99942	11.726584
336.074677	15.856236
336.125671	25426.65625
336.146332	196.087799
337.065491	25.033485
337.477936	12.465562
337.971497	16.40535
338.049469	13.349181
338.345581	30.877052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220827
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220827
SCANS=9344
67.053558	591.61615
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79.053703	400.541656
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106.065231	103.764587
107.073418	150.859589
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110.096642	1377.835815
111.092216	383.772583
111.105217	91.285889
112.112114	89.058762
120.083206	50.100922
121.044739	67.805748
121.076164	57.5518
122.096924	97.573143
123.091469	2637.813721
123.101433	63.611389
126.092186	43.092255
127.035225	328.974457
127.040642	105.831573
135.090591	594.549683
136.056458	154.86734
136.099609	1211.053589
141.049835	174.496368
142.044922	399.363342
142.056061	55.49646
153.038406	90.255241
153.050583	453.234802
154.034149	61.440987
156.061676	789.539062
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166.046967	178.873871
168.061844	594.189087
179.064713	143.501999
183.068832	96.177818
184.056061	36.445587
194.073441	88.843727
205.079315	88.4048
206.083267	63.997921
222.109177	2739.880127
222.118515	240.912415
222.131805	45.142899
234.109573	1199.05127
235.104889	44.437027
251.012619	25.016489
251.112167	58.374043
251.135681	34668.59375
251.154221	232.917068
251.255081	25.422707
251.387192	13.749364
251.597733	41.413708
252.409348	21.46637
252.4729	17.81041
252.687439	26.717041
252.736053	25.571218
253.425797	34.852734
262.845673	33.787891
263.105316	44.821426
263.135468	34777.230469
263.154175	355.358124
263.229889	12.22897
263.276093	48.003567
264.206757	23.973259
265.130981	32.836914
279.130463	1799.228638
307.043182	49.541416
307.098389	59.058464
307.125275	9763.042969
307.13562	61.772762
307.144501	42.595932
309.021057	21.582586
375.187012	142.489136
530.234192	314.682404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220828
PEPMASS=580.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220828
SCANS=9345
43.016304	70.773964
329.106415	67.136086
580.211609	1575.236206
580.258362	51.351444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220829
PEPMASS=443.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siratiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3
INCHIAUX=VVZILLNNYUUOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220829
SCANS=9346
44.046196	155.0
44.056622	150.0
58.062866	234.0
58.068851	74.0
59.620674	47.0
67.769394	12.0
86.096306	266.0
86.759094	24.0
100.071236	106.0
100.111389	638.047607
100.291321	13.0
100.899376	44.0
108.807419	104.0
109.009941	1311.0
109.015579	132.0
109.02243	32.0
109.046745	86.0
109.064903	358.0
117.055077	172.0
121.063507	449.0
122.077621	118.0
123.025208	70.0
124.021935	117.0
128.047256	93.0
134.066635	24.0
137.059845	1883.324341
147.077667	103.0
148.0354	88.0
149.802521	27.0
150.036392	4286.0
152.034882	203.0
164.921494	49.0
174.039886	82.0
174.077194	80.0
176.324448	84.0
177.961212	56.0
178.031693	10450.0
178.80658	50.0
179.264709	12.0
180.026566	374.988373
180.393616	11.0
180.767181	35.0
181.68692	36.0
191.038895	379.0
207.059982	841.0
220.045151	77.0
234.062698	225.0
236.057098	81.0
238.587921	11.0
252.127319	12.0
253.378296	29.0
310.085999	712.914185
311.103546	42.0
312.104919	208.0
370.113129	86.0
443.20459	29.344444
460.346344	18.0
539.927368	27.0
884.177917	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220831
PEPMASS=441.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
INCHI=InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
INCHIAUX=DYDCPNMLZGFQTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220831
SCANS=9348
43.01651	33.871552
315.050476	138.76004
323.027405	84.40641
339.067535	42.487659
343.043304	60.316574
351.028229	93.415749
359.069458	64.528275
371.054382	21.68973
379.020233	3083.919434
381.029541	20.243244
395.053619	246.261124
397.030975	220.485474
403.04248	105.311905
423.046814	15152.90332
423.070892	118.358269
424.538116	18.001425
424.622253	11.848057
441.057892	1366.662964
442.067047	50.571968
443.055786	203.713486
443.084778	44.415936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220832
PEPMASS=355.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-A44PP2N3H5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F
INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2
INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220832
SCANS=9349
55.053375	1377.003052
215.062119	2910.591797
267.055542	462.610016
269.10965	483.618744
283.048767	189.683014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220833
PEPMASS=496.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DP7U9CHX57 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1
INCHI=InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
INCHIAUX=XBKBJNOSNDZQGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220833
SCANS=9350
89.038689	75.880539
128.049133	20593.417969
130.065063	688.50531
134.039368	986.366577
146.060074	4528.150879
160.055481	19070.203125
161.0634	42585.0
161.718185	22.102098
174.053833	1223.499878
178.733002	56.067429
185.070206	1259.394409
253.093262	175.090637
266.097992	17110.53125
280.112366	6982.604492
295.124268	10736.683594
496.168762	2190.518311
499.900635	47.576096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220834
PEPMASS=518.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DP7U9CHX57 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1
INCHI=InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
INCHIAUX=XBKBJNOSNDZQGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220834
SCANS=9351
43.015076	98.0
71.072166	11.0
81.12336	11.0
123.082703	87.0
179.107025	98.0
196.039307	154.0
230.382278	11.0
277.483765	20.0
288.172791	95.0
293.059113	11.0
316.123901	80.0
317.104828	97.0
403.216003	60.0
416.246979	11.0
516.305786	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220835
PEPMASS=308.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AD-5467 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1
INCHI=InChI=1S/C16H21NO3S/c1-9(2)11-6-5-7-12-15(11)20-14(10(3)4)16(21)17(12)8-13(18)19/h5-7,9-10,14H,8H2,1-4H3,(H,18,19)
INCHIAUX=CLDJCRWXLDLJLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220835
SCANS=9352
55.053043	164.976379
65.038315	293.051941
77.039284	58.319061
82.063393	77.995209
91.053528	299.081512
97.012985	35.769413
99.025841	1022.48291
101.022629	82.00692
105.068871	77.784851
113.041817	232.931
118.06649	176.687622
119.084091	58.683609
122.060814	89.133667
123.080444	73.119804
129.069962	50.353767
132.042999	56.181221
132.081146	66.540604
134.059967	228.96701
144.081116	62.394363
146.061325	107.321144
147.078247	84.492226
148.072784	72.338821
158.097534	25.891851
162.092575	284.523376
164.108566	203.763016
172.073456	27.90621
174.091278	280.633728
176.107697	412.156311
177.022537	52.235607
178.031616	320.637177
186.091553	52.621368
188.106155	145.13324
191.060684	65.003731
198.057281	46.246651
201.115646	145.477402
210.111816	110.164062
216.138748	968.625
218.079361	39.632729
219.070633	151.559738
220.079269	536.154785
224.040359	109.090851
230.147705	97.975578
230.15332	594.053101
232.076035	56.548389
233.104645	280.24292
246.092728	73.952843
252.072449	63.116817
260.12793	278.850098
262.12619	825.061401
262.136841	80.204849
266.08432	102.994476
275.152039	1015.941589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220836
PEPMASS=352.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5065 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C16H15ClFN3O3/c17-12-13-9(3-11(18)14(12)20-4-7(19)5-20)15(22)10(16(23)24)6-21(13)8-1-2-8/h3,6-8H,1-2,4-5,19H2,(H,23,24)
INCHIAUX=IUQKXTKLHSXZNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220836
SCANS=9353
80.049866	87.161743
126.047188	52.323479
147.047882	152.156158
172.056824	150.678192
201.056641	303.310516
207.027222	96.509201
208.031967	182.628555
222.046509	154.795868
235.016556	71.229782
236.027283	432.172882
250.032059	66.689346
263.036926	882.728455
265.050018	392.005005
271.062073	119.863914
291.070068	381.380371
305.046936	85.415504
335.059296	245.804794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220837
PEPMASS=352.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adipiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12
INCHI=InChI=1S/C18H18FN7/c1-3-5-13-15(22-11-26-17(13)23-12(2)24-26)10-25-9-8-21-18(25)16-14(19)6-4-7-20-16/h4,6-9,11H,3,5,10H2,1-2H3
INCHIAUX=UAMAIHOEGLEXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220837
SCANS=9354
39.024506	188.945633
42.034954	1530.695923
43.03014	191.360489
51.0228	190.561661
52.020279	143.016251
52.030476	78.680809
53.027027	79.748405
53.039639	432.040833
55.030148	217.924042
56.05072	301.396667
57.045887	1327.22937
57.051182	50.223999
59.061172	124.221153
65.039444	181.560684
66.034645	1091.987305
67.054459	754.643494
68.049957	186.89679
69.045708	87.29184
77.039429	2184.60498
78.034782	456.361633
78.047226	78.721451
79.029701	1846.876343
79.042572	358.494293
79.054848	4006.411377
80.049988	2339.644775
81.045853	86.850845
82.040001	139.149429
83.061745	90.452316
84.056381	5488.014648
89.336685	40.79641
91.054916	348.590454
92.038002	44.693928
92.049232	379.039215
92.062485	177.938522
93.045082	1160.021973
93.058418	139.961777
93.070404	250.476791
94.054344	611.800415
94.065773	2990.887207
95.050087	213.657227
96.056374	1245.59082
97.064171	1832.53833
98.0401	102.239594
103.030037	101.949776
104.050102	1877.78772
105.045166	533.069214
106.053093	880.403259
106.065399	1573.276733
107.071892	176.010834
107.698761	59.168861
110.04023	985.14978
110.06105	66.78878
110.072121	257.813232
114.066658	37.612682
116.051392	154.687164
117.045372	138.813568
118.051025	107.079742
118.066063	195.543777
119.04882	50.383057
119.059937	563.486755
119.074692	172.967728
120.055946	3232.375977
120.081093	241.315628
121.076767	2038.647217
121.086418	71.724091
122.072617	420.056183
123.035561	260.248749
128.049545	186.537216
131.061111	817.719727
133.063766	914.274536
133.075516	453.110809
134.071381	3449.806152
134.101059	57.242416
135.070358	131.278564
135.09877	116.013039
137.051682	688.67981
144.056198	75.584953
144.081482	122.513268
145.076324	355.818024
146.059387	64.07798
146.071426	399.068878
146.085007	183.195847
147.06691	748.011536
147.079315	6001.862305
147.090073	66.453598
148.078278	611.64801
149.0513	125.569817
149.09613	130.566208
150.102325	110.938324
159.066116	238.319351
160.074921	211.168243
160.087372	722.249146
161.065964	110.68869
161.082443	13621.388672
161.096832	572.110168
162.078949	76.607475
162.102676	6862.992188
163.052887	46.242241
164.06221	8470.128906
164.092316	79.506287
165.075592	84.211746
172.076126	70.303261
172.087433	299.585175
173.083115	968.220947
173.095612	48.483948
176.062576	833.518127
187.094757	210.198914
189.014145	95.292976
189.084045	116.170715
189.114182	61910.136719
189.130814	594.258667
189.144135	41.615349
189.512695	55.522129
190.07579	83.952339
190.107681	103.443245
230.141769	93.242599
281.088348	144.692398
283.110779	69.005905
294.110229	70.385178
295.113342	61.957584
308.131622	96.481346
309.111176	288.619873
322.120178	138.784485
323.129425	822.706787
325.158325	317.244568
336.145935	40.594223
352.168457	10199.003906
352.199585	38.656597
353.8974	36.425896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220838
PEPMASS=286.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isothipendyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2c1nccc2)N(C)C
INCHI=InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
INCHIAUX=OQJBSDFFQWMKBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220838
SCANS=9355
42.034859	105.098076
44.051193	243.341461
56.050037	449.648315
56.965332	45.417068
58.066181	123.628761
70.06498	127.511307
71.073654	2421.17627
78.03421	188.836334
79.054947	149.225235
82.994476	34.429955
84.081207	194.170807
86.097	4674.63623
91.053802	114.111015
104.049812	53.49028
104.053627	90.005043
105.057983	136.149582
105.070709	179.108231
112.02066	110.897057
115.055122	147.547211
128.017639	30.239096
130.065643	498.566864
136.021835	88.840164
137.016022	184.224014
140.049759	155.297607
147.025223	59.474804
148.022156	54.84618
155.059402	441.862305
156.080887	83.258919
163.034393	144.001221
168.068115	832.982971
172.021439	473.980225
172.033707	67.725388
185.030258	42.193249
193.077866	84.972588
194.082153	103.432564
198.031387	60.67094
199.032959	4924.933105
199.042725	87.376724
200.039886	5239.636719
200.052612	43.032249
200.058182	85.33078
200.072174	28.644426
201.046387	322.368469
202.035553	85.768295
205.080475	31.875259
207.092728	243.879959
209.107697	441.189484
213.04599	69.169708
225.047699	590.714355
225.061646	13.596224
226.064499	40.69342
239.063934	43.415943
240.957672	15.660255
241.006027	61.93438
241.079376	28727.685547
241.096603	196.996353
241.32692	16.190479
241.88063	11.216162
241.98613	10.475518
242.968964	18.927464
243.074783	337.129028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220839
PEPMASS=558.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220839
SCANS=9356
56.050022	43.668575
67.055061	607.1297
69.070061	237.148254
79.054955	110.379669
81.070427	260.810242
82.066132	164.196915
84.081619	665.511353
91.056526	79.332001
94.064911	172.230652
95.088608	107.779724
96.081551	1177.334595
96.087563	141.284088
98.095619	161.343765
106.064095	75.418877
107.07354	163.497086
108.0681	20.846046
110.097145	702.556519
110.107986	45.792744
111.09227	137.945938
121.045197	108.068489
121.078804	82.904564
122.097816	108.194145
123.091507	1256.778931
127.03627	191.671448
135.091736	280.038086
136.099442	644.005493
141.051102	199.170502
153.051025	263.512024
156.062363	552.179749
165.048065	48.402161
168.064438	123.219803
177.050156	35.154263
179.068222	68.669846
192.063171	88.608185
205.083847	42.314606
222.109695	1781.296875
223.105911	68.08551
234.10289	60.223335
234.109665	523.859802
235.119659	53.679565
250.926895	54.055565
251.020172	63.474945
251.038803	61.200756
251.076202	22.970316
251.135513	18436.001953
251.154175	43.909195
251.158325	23.582064
252.07756	34.770706
252.109222	42.066452
252.15123	54.977554
263.135345	20380.074219
263.152527	103.871536
263.167114	31.982119
264.12674	201.091904
264.147858	87.697235
264.988617	10.558375
279.1297	993.78833
307.125214	5480.82373
307.144501	56.590187
308.062683	24.287218
375.180389	72.248657
447.162415	128.403351
530.237549	121.053215
530.256897	33.273083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220840
PEPMASS=443.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siratiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C24H30N2O4S/c1-16(2)25(4)14-15-26-20-8-6-7-9-21(20)31-23(22(24(26)28)30-17(3)27)18-10-12-19(29-5)13-11-18/h6-13,16,22-23H,14-15H2,1-5H3
INCHIAUX=VVZILLNNYUUOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220840
SCANS=9357
43.018955	120.136391
43.041733	44.700848
44.050613	201.756195
57.058651	307.678986
58.065922	1880.960693
65.040642	70.827568
72.264503	55.969551
84.043701	39.294136
86.097137	1392.393921
86.104202	146.205597
91.05394	150.190781
94.045296	85.691307
98.046265	45.752586
100.112724	2807.990723
100.122681	81.409668
104.050209	64.753708
105.070068	107.94091
106.065239	144.750244
108.968697	44.069401
109.011032	7805.080078
109.017807	189.451126
109.031647	53.054863
109.064583	1219.279297
109.072075	42.886795
109.677864	24.932152
109.980713	11.220404
111.006302	384.75296
117.057327	548.587036
118.057068	28.237341
118.065552	650.278809
118.073189	38.088417
121.065582	1643.598022
124.021622	115.553139
128.049713	97.439659
130.065231	143.534317
131.069046	90.475868
133.065491	141.111511
134.035492	46.931446
135.016647	106.283936
135.080673	60.292461
136.021591	393.944458
137.059875	7025.17041
137.069839	144.158844
145.075638	103.016693
147.086166	58.885136
148.02182	191.053604
149.029709	79.120834
149.060394	27.133593
150.008209	18.303391
150.014816	302.619904
150.028229	78.405357
150.037552	21677.189453
150.045563	39.529064
150.050964	211.935165
150.736526	32.581547
150.911987	16.640797
151.052322	92.31881
151.060593	54.775684
151.121811	14.788568
152.032318	337.846436
161.06044	40.277405
162.037231	159.060532
163.046143	147.427155
163.075867	52.803009
164.015869	145.244385
165.037369	198.123886
166.032059	23.293661
174.038177	379.363922
174.080109	379.716125
176.01564	17.238159
177.103958	31.149754
177.83345	21.7673
178.014557	50.133377
178.032394	59686.882812
178.048706	315.434601
178.114182	14.283094
178.427551	19.328497
178.724731	22.432713
178.770767	17.990318
178.803787	20.08643
179.025055	73.732689
179.064713	85.670586
179.092331	20.789783
179.213715	18.332996
179.242889	21.370594
179.256866	22.739918
179.277298	11.784266
179.341751	15.960346
179.663101	33.019665
179.949158	44.571133
180.028107	1287.11792
180.096313	15.918325
180.171494	20.757158
180.93898	15.190557
191.030807	59.788898
191.039917	1842.15918
192.016373	64.782433
193.035736	47.214478
207.059082	1835.958374
208.037445	39.474319
209.073807	152.649841
219.067505	36.159271
233.075119	97.509026
234.051605	19.016432
234.058167	432.712555
251.121078	415.438965
251.128128	44.742298
310.088867	4497.839844
312.106232	1074.970215
328.092957	32.800728
328.101898	401.584503
370.109833	804.911926
371.106232	36.1175
443.181335	40.215412
443.199493	1217.337036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220841
PEPMASS=371.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORCAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C22H27ClN2O/c1-17(2)24-14-12-21(13-15-24)25(20-10-8-19(23)9-11-20)22(26)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3
INCHIAUX=XHOJAWVAWFHGHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220841
SCANS=9358
39.023781	135.142365
41.040066	240.298798
42.034782	947.312988
43.054852	477.89093
44.049614	101.090401
55.043526	83.116692
55.054905	4843.72998
55.062824	68.978706
56.050358	8587.100586
56.059326	199.010513
57.070499	289.813232
58.065784	380.973663
65.039734	312.317444
67.054779	1276.717041
68.050194	57.655624
69.070717	356.791687
70.065811	449.275574
72.081444	1095.512207
81.072548	14.969135
82.065582	526.735046
84.081261	18482.318359
84.091087	126.581276
84.09729	79.414291
85.078979	54.323383
85.094147	38.151608
91.044495	50.40992
91.054794	16802.568359
91.064835	393.616089
91.076355	26.069195
91.591568	34.474689
91.641029	24.96876
93.416183	17.593443
98.097237	343.467224
110.097488	245.405258
112.113228	55.400307
124.112335	154.643036
126.057747	65.993622
126.09594	61.462543
126.105568	70.827171
126.128014	31575.255859
126.134621	77.005371
126.1409	126.692307
127.099716	20.07926
127.147064	10.252872
128.026718	240.079483
132.078308	33.730183
166.041779	182.908005
202.122803	85.47776
228.056122	59.418076
246.068115	330.860016
248.063599	176.099609
253.14679	288.089569
312.113892	390.676697
329.140167	35.040009
371.155762	19.709064
371.187775	4302.293457
371.213959	50.458771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220842
PEPMASS=308.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AD-5467 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1
INCHI=InChI=1S/C16H21NO3S/c1-9(2)11-6-5-7-12-15(11)20-14(10(3)4)16(21)17(12)8-13(18)19/h5-7,9-10,14H,8H2,1-4H3,(H,18,19)
INCHIAUX=CLDJCRWXLDLJLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220842
SCANS=9359
39.024761	101.0
55.054646	116.0
57.070164	102.0
59.022934	94.0
65.037796	116.0
65.042862	94.0
79.05471	118.0
80.050697	82.0
84.564278	136.0
91.054108	300.0
99.02655	165.0
107.087143	103.0
116.062057	106.0
118.063805	72.0
119.086525	133.0
132.089142	139.0
145.053238	119.0
146.101151	98.0
147.067123	86.0
148.456985	52.0
159.069427	108.0
160.021652	12.0
160.081268	117.0
161.09433	24.0
161.110275	28.0
162.092224	220.0
163.722336	63.0
164.107376	276.645172
164.563446	13.0
174.086227	11.0
174.092438	77.0
176.106277	114.0
178.032013	170.0
190.089722	102.0
191.053329	193.0
210.114258	69.0
216.140381	319.0
219.068176	95.0
220.078522	297.0
223.028442	62.0
230.152466	666.645142
231.39212	25.0
233.101074	104.0
234.118896	72.0
240.32106	114.0
260.127899	42.0
261.131958	87.0
262.128784	201.0
275.151428	1133.0
611.460388	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220844
PEPMASS=441.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
INCHI=InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
INCHIAUX=DYDCPNMLZGFQTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220844
SCANS=9361
379.020294	459.026611
379.035736	86.39592
381.016296	54.276108
423.046356	2425.71875
423.071899	51.756081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220845
PEPMASS=355.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-A44PP2N3H5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F
INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2
INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220845
SCANS=9362
53.039524	310.953033
55.054924	9314.103516
56.061195	140.391251
95.029709	173.830643
186.05423	84.131851
215.061462	30774.177734
215.079987	167.686203
266.04483	147.943161
267.053528	3507.306641
268.055206	25.530621
269.108398	4844.288574
283.049377	3509.766113
301.060883	350.36792
355.107208	510.626343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220846
PEPMASS=496.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DP7U9CHX57 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1
INCHI=InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
INCHIAUX=XBKBJNOSNDZQGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220846
SCANS=9363
107.048615	293.272888
108.037399	51.220417
120.052505	65.101593
128.049637	8290.927734
128.062363	138.685562
130.069153	82.354164
133.045593	350.08374
134.040665	163.218597
134.061462	229.043945
140.049072	264.109253
142.064972	91.744293
146.059845	2043.950195
148.056503	174.621628
156.044495	487.414185
158.040634	249.152985
160.056061	7837.977051
160.067352	35.744495
161.031479	17.336538
161.05246	111.2575
161.06366	17474.308594
161.072586	182.633392
161.903625	14.227656
162.05983	345.340332
164.050064	55.754211
165.056366	99.432358
173.071518	223.998657
174.055893	800.968567
178.065994	1188.655273
185.070496	553.604736
197.073715	46.835983
225.065521	66.366508
247.099274	56.879162
248.106705	69.575455
252.12059	60.696026
253.089859	59.12952
266.097717	7086.688965
266.123779	15.289116
273.097565	125.915184
278.096191	419.912079
280.11377	2387.957764
287.098907	91.24099
289.097229	532.405396
291.10611	293.507599
295.12439	4448.707031
296.096954	42.959869
296.106659	598.662598
323.120667	105.022766
407.153015	104.589302
432.150055	276.767517
450.163422	755.851562
452.173187	267.392731
452.197083	69.031845
496.167145	1211.392334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220847
PEPMASS=486.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-510929 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1
INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220847
SCANS=9364
209.111465	98.0
348.101288	177.0
364.052246	25.0
364.097382	716.0
365.459045	20.0
392.094086	78.0
548.322632	11.0
1148.953003	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220848
PEPMASS=464.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-510929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1
INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220848
SCANS=9365
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356.093292	1117.049194
370.109467	2501.77002
371.118713	7080.818848
418.146393	465.57843
464.152039	874.997375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220849
PEPMASS=286.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isothipendyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2c1nccc2)N(C)C
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INCHIAUX=OQJBSDFFQWMKBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220849
SCANS=9366
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242.982864	14.796708
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243.360809	17.559504
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220850
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220850
SCANS=9367
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220851
PEPMASS=443.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Siratiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C(C)C)C(=O)C2OC(C)=O)cc1
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INCHIAUX=VVZILLNNYUUOIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220851
SCANS=9368
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383.181732	50.448776
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220852
PEPMASS=371.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LORCAINIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
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INCHIAUX=XHOJAWVAWFHGHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220852
SCANS=9369
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372.051849	22.317244
372.374512	20.606514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220853
PEPMASS=308.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AD-5467 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c2OC(C(C)C)C(=S)N(CC(=O)O)c2ccc1
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INCHIAUX=CLDJCRWXLDLJLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220853
SCANS=9370
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224.036087	63.983543
230.152603	735.817993
260.130341	163.111557
262.125549	271.393402
275.152496	644.792664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220854
PEPMASS=352.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adipiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cn2ccnc2-c2c(F)cccn2)ncn2nc(C)nc12
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INCHIAUX=UAMAIHOEGLEXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220854
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119.058838	484.76239
119.072319	130.824463
120.055397	5604.21582
120.06514	214.794815
120.081322	454.538727
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122.07164	606.796814
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128.050369	540.481201
131.060089	1313.323364
132.055893	247.237289
132.082123	99.592323
133.063354	2468.682373
133.07608	1608.938721
134.071411	6698.452148
134.083862	118.369232
134.097458	131.944565
137.051102	1544.253662
145.050537	56.814075
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147.066269	1009.279724
147.079056	11398.511719
147.092529	201.838623
148.073593	1127.849121
149.050278	282.358002
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160.08815	1074.406494
160.970566	64.42749
161.082153	25835.058594
161.095764	667.836365
162.017151	49.647354
162.040451	55.762371
162.102356	14146.34375
162.116913	151.686951
163.053116	258.478729
164.061813	13238.847656
164.075577	83.567856
172.087296	538.139099
173.017548	75.847214
173.082062	1775.398438
174.089905	2470.918701
175.876816	57.921913
176.062424	1470.874634
187.098969	394.665314
189.075439	64.847
189.093399	94.828865
189.101562	137.220474
189.113663	109687.070312
189.130585	2294.133545
189.444122	64.946205
189.513077	231.130753
189.521255	255.733292
189.969116	60.924648
189.99704	66.483742
190.076721	157.869751
190.724045	57.895046
215.076828	93.78318
230.138489	64.448181
233.499237	59.35183
282.100006	335.723114
284.130951	146.236938
294.456604	81.557159
308.134705	92.586639
309.111725	241.329361
310.120483	114.374542
322.123749	359.536255
323.128479	1193.799072
325.156403	535.850098
326.156464	103.859795
332.158539	100.280495
352.168182	17602.021484
352.18222	131.431961
352.191071	84.42572
353.184814	182.610474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220855
PEPMASS=463.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delafloxacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
INCHI=InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
INCHIAUX=DYDCPNMLZGFQTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220855
SCANS=9372
139.109222	13.709725
463.034637	52.007149
463.039948	20.786184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220856
PEPMASS=441.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F
INCHI=InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
INCHIAUX=DYDCPNMLZGFQTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220856
SCANS=9373
359.075958	90.811653
379.020294	1525.491821
388.072235	26.258348
395.051422	64.08268
395.056458	69.980446
423.04718	7966.666016
423.067261	189.30658
424.718689	21.43161
425.067596	16.874205
426.654816	11.647203
441.056702	566.220581
442.044739	58.656952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220857
PEPMASS=355.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-A44PP2N3H5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=ON1C=CC=C2C1=Nc1c(cc(F)cc1)C2(OCC1CC1)C(F)(F)F
INCHI=InChI=1S/C17H14F4N2O2/c18-11-5-6-14-13(8-11)16(17(19,20)21,25-9-10-3-4-10)12-2-1-7-23(24)15(12)22-14/h1-2,5-8,10,24H,3-4,9H2
INCHIAUX=JZDHTASDALNGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220857
SCANS=9374
23.011793	11.0
30.271368	11.0
55.054462	101.0
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122.23217	11.0
137.636261	20.0
151.073944	49.0
172.322159	11.0
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183.048401	20.0
215.060852	593.231018
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235.637573	20.0
250.076813	11.0
265.958679	11.0
266.045776	99.0
267.049469	236.305557
267.08432	72.0
269.108185	94.0
270.093292	11.0
283.055603	97.0
302.130219	14.0
335.14502	11.0
347.072357	11.0
397.518372	11.0
415.388611	11.0
492.470184	11.0
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519.802368	11.0
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600.424805	11.0
640.273743	11.0
665.296448	11.0
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686.759277	11.0
714.696594	11.0
737.601074	11.0
759.39447	11.0
761.993591	11.0
768.911316	11.0
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871.154358	11.0
883.491455	11.0
957.701904	11.0
1079.741699	11.0
1170.999268	11.0
1197.547852	11.0
1209.775269	11.0
1210.19043	11.0
1242.840454	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220858
PEPMASS=496.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DP7U9CHX57 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1nc2ccccc2cc1
INCHI=InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
INCHIAUX=XBKBJNOSNDZQGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220858
SCANS=9375
77.038498	71.423981
107.04924	259.951508
121.353073	37.82336
128.049515	9209.230469
128.070648	118.98893
130.065079	142.096939
133.044647	408.942596
134.040298	383.167389
134.060501	427.688293
135.068909	153.444611
140.049393	170.900421
146.042435	90.824425
146.05954	1506.127075
147.198853	17.94875
148.055405	252.141556
156.044586	599.628052
158.038544	197.095261
160.055557	8861.387695
160.068268	60.413399
160.768326	20.67104
161.023529	67.736687
161.032761	52.037971
161.042511	46.703156
161.063522	17686.105469
161.080521	30.22892
161.807877	21.778421
162.056671	124.547279
165.05336	55.202717
173.069427	44.805405
174.054962	1204.338989
178.066345	704.75769
185.071121	888.46521
266.097931	7734.984863
266.921387	18.738037
267.369293	15.215937
273.103546	88.757111
278.098389	595.239014
280.104797	135.386398
280.113586	2652.951172
289.092072	46.880985
290.105347	145.997116
291.113342	393.63623
295.124512	5479.186035
295.144867	101.541466
296.108521	619.936462
317.105072	72.172966
323.117035	43.535564
324.107269	48.34716
367.110046	145.995102
432.150269	251.517502
450.161743	856.62384
451.142822	53.832848
452.176514	955.737
496.167603	1175.366821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220859
PEPMASS=464.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-510929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1
INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220859
SCANS=9376
43.007591	73.184288
43.018276	32563.519531
43.026176	387.632355
44.980389	178.963043
53.038879	104.747902
55.018478	312.659058
55.054214	843.480652
59.049343	83.218803
65.055305	59.580444
69.033676	1328.260254
79.054924	189.631668
83.04911	9771.688477
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84.057281	808.43512
91.053757	685.662781
93.069649	348.965454
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96.002907	79.758423
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105.033844	104.206619
105.070457	920.370117
106.039391	340.227509
107.049591	554.206299
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111.003838	379.888306
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115.054512	839.460571
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147.079544	1330.815674
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149.040024	557.171997
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192.047897	115904.117188
192.06459	1915.209229
192.450485	132.487839
192.45726	93.032982
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194.043579	2752.122314
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199.110809	183.627426
208.042511	156.441956
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252.101974	416.571106
253.104248	77.995789
255.07196	522.367981
256.04306	69.585121
256.071198	159.80275
284.074432	365.905457
285.082031	7248.041016
287.076996	155.219543
299.095215	208.370209
312.105652	58.848675
314.082214	378.584229
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324.108398	126.464043
325.110809	162.116409
326.12149	22945.048828
326.144073	161.976547
327.148407	120.596039
341.892426	76.012131
342.116699	89595.023438
342.139008	2236.765137
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344.111359	1960.961426
345.702393	91.556656
352.103149	397.108246
353.107422	135.661758
356.097198	1074.053955
370.110168	3311.443848
371.118622	9309.618164
372.138062	142.578278
418.150452	519.122986
464.15387	1398.775391
464.186005	100.720215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220860
PEPMASS=486.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY-510929 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCOc2ccc(CC(C)(Oc3ccccc3)C(=O)O)cc2)nc(-c2cccs2)o1
INCHI=InChI=1S/C26H25NO5S/c1-18-22(27-24(31-18)23-9-6-16-33-23)14-15-30-20-12-10-19(11-13-20)17-26(2,25(28)29)32-21-7-4-3-5-8-21/h3-13,16H,14-15,17H2,1-2H3,(H,28,29)
INCHIAUX=KWSPYUOBNIMILB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220860
SCANS=9377
25.04381	11.0
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1207.04541	11.0
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1245.920898	11.0
1251.404175	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220861
PEPMASS=424.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220861
SCANS=9378
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84.083336	38.228989
85.0746	12059.504883
85.079689	53.178219
85.085533	225.962738
86.058601	2304.886963
86.070328	125.601547
87.055229	67.396416
95.073631	64.29686
96.079704	777.577087
97.074974	48.191528
98.058983	1567.689819
98.095299	1533.65625
99.020958	22.215757
99.055206	108.608116
99.091736	178.708069
100.074959	1963.785278
105.071304	57.824081
107.048393	5688.916016
107.060219	68.192474
110.094948	133.088028
112.078217	76.429932
112.111145	786.547424
114.126762	3357.799072
114.135925	128.681931
115.12191	149.202164
117.069313	641.735352
118.077141	646.76001
125.107651	315.347961
126.092171	188.719666
127.086685	1564.423462
127.094109	18.565958
127.099182	27.331688
127.122627	3725.826172
128.110962	60.099495
128.11908	54.252903
135.081116	69.255432
140.106705	6155.937012
140.121796	16.399714
140.138794	20.711441
141.099564	17.281231
141.104767	166.103729
167.120514	59.199932
169.031494	774.74353
169.058945	29.140696
169.133438	21122.242188
169.143661	14.95437
169.15033	159.477631
169.186096	14.382539
197.065826	85.297577
211.180527	38.351711
228.208145	1546.664429
256.133026	136.168777
268.137054	60.511612
308.16803	337.901398
310.184662	742.484009
382.215668	20.324465
382.254974	21.884924
395.240112	21.600458
424.24649	28.443115
424.263489	8876.055664
426.274323	25.893797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220862
PEPMASS=494.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GBB-200061 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1
INCHI=InChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31)
INCHIAUX=BHDLTTMCLJUXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220862
SCANS=9379
32.002312	11.0
37.778957	99.0
41.033695	103.0
41.036716	144.0
57.336117	11.0
67.050453	52.0
68.056145	176.0
69.031464	93.0
69.06601	207.0
69.075844	123.0
71.0466	130.0
86.000359	30.0
86.028038	130.0
86.094795	4807.294922
86.103218	233.0
86.698013	11.0
87.102135	87.0
91.053825	394.0
93.065849	85.0
95.096603	110.0
99.091431	2774.134033
99.096825	207.866028
99.486862	36.0
99.748657	27.0
99.888321	27.0
100.084641	119.0
100.778786	49.0
107.721718	11.0
116.609322	12.0
119.084793	1018.0
127.248451	11.0
137.095581	1658.144409
137.10405	94.0
151.810226	11.0
152.608551	11.0
174.680695	11.0
181.084061	112.0
184.090302	2021.0
186.084854	85.0
198.112732	1244.0
222.184601	745.0
229.848587	11.0
245.684937	11.0
250.178375	82.0
250.188324	104.0
283.118683	51.0
283.205902	58.0
284.205872	88.0
297.168213	82.0
320.438904	11.0
350.321838	11.0
513.220032	11.0
519.372437	11.0
662.349792	11.0
724.452515	11.0
725.535095	11.0
779.273743	11.0
799.16333	11.0
850.395813	11.0
985.359436	11.0
1009.304626	20.0
1186.740479	20.0
1225.726318	11.0
1250.903809	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220863
PEPMASS=457.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGB-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2
INCHI=InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26)
INCHIAUX=JXDYOSVKVSQGJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220863
SCANS=9380
44.044689	129.430344
58.062004	26.785421
69.067642	42.714577
95.084442	24.844616
98.095177	265.291748
100.110962	2026.890259
114.126968	279.259705
119.086243	36.774044
195.974899	32.964611
342.992828	324.655762
358.018341	10638.045898
358.040283	34.797562
360.015991	5403.515137
360.035492	133.768143
362.031158	115.638359
457.123199	440.713654
458.129272	30.43047
459.105042	12.508423
459.118042	147.567123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220864
PEPMASS=328.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005066242 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Sc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C19H21NS2/c1-20(2)13-12-19(18-11-6-14-21-18)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,19H,12-13H2,1-2H3
INCHIAUX=BOHVAPQWBURUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220864
SCANS=9381
39.96394	49.968941
42.028442	1443.540649
44.044888	263.220367
44.974205	637.669067
45.077522	48.266193
56.046227	650.357117
56.052628	54.411266
58.054306	235.175919
58.061905	80206.898438
58.071163	1344.131348
58.123627	25.087936
58.262768	22.721729
58.27721	33.159451
58.282948	205.310028
58.287254	159.389359
58.459236	13.171973
58.513737	26.867212
58.59956	23.097849
58.617893	23.935095
58.631905	14.791234
58.712612	33.247837
58.855469	14.489379
58.971478	11.941365
59.05888	258.193451
59.069809	56.951473
59.606663	17.166824
70.062439	886.629944
79.052589	312.618195
80.061218	40.925419
84.000725	68.94487
84.079185	1681.619507
91.053589	797.361328
96.000618	109.784767
97.009491	668.042542
109.016663	43.772774
115.053291	90.014259
122.016251	54.955681
123.025711	2420.663086
125.041336	108.734375
129.068924	424.454315
166.07515	60.607914
169.090942	449.401794
173.042206	1012.517334
199.055466	58.112637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220865
PEPMASS=337.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=289483-69-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(C#N)c[nH]c2c(NS(=O)(=O)c2cccc(C#N)c2)cc1
INCHI=InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
INCHIAUX=LWGUASZLXHYWIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220865
SCANS=9382
69.06723	67.794022
116.048409	103.295952
143.060837	304.461731
155.06221	61.103233
170.071396	1689.944702
171.078247	2350.093994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220866
PEPMASS=573.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Letermovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1
INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)
INCHIAUX=FWYSMLBETOMXAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220866
SCANS=9383
35.949543	11.0
44.043526	46.0
76.07621	11.0
101.590866	12.0
108.05616	97.0
109.100311	122.0
117.059204	102.0
118.053711	87.0
130.141983	11.0
134.060822	86.0
135.053864	90.0
135.06665	169.0
150.073578	58.0
150.089966	429.0
162.090607	366.0
163.904449	11.0
171.729034	11.0
176.106964	406.0
178.112076	116.0
190.07605	371.0
192.779282	68.0
193.132721	20.0
193.141449	143.0
193.906158	11.0
216.093079	85.0
319.225494	11.0
337.100006	137.0
365.108276	96.0
365.12326	53.0
381.080841	96.840912
398.107361	87.0
424.130157	1108.754517
425.834473	24.0
450.145874	418.0
460.332916	11.0
513.191528	146.0
543.982361	11.0
573.159485	60.0
573.213013	2682.795166
573.245972	53.0
573.264771	45.0
573.287292	35.0
573.486633	12.0
574.848999	34.0
575.09375	58.0
584.062439	24.0
696.688416	11.0
730.73938	11.0
763.29248	11.0
900.955322	11.0
1012.84021	11.0
1141.900757	11.0
1237.299683	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220867
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIHYDROCODEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
INCHIAUX=RBOXVHNMENFORY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220867
SCANS=9384
44.044571	83.0
58.062763	133.0
62.485149	11.0
93.068886	218.0
103.055717	109.0
115.054176	94.0
141.069702	152.0
141.495346	20.0
153.066788	27.0
158.069809	101.0
165.07074	147.0
176.061752	11.0
179.319382	11.0
185.094208	71.0
186.781815	11.0
191.045197	24.0
193.108704	50.0
199.075348	72.0
215.106049	109.0
245.119064	120.0
256.032715	11.0
256.060364	96.0
268.134827	76.0
271.139343	83.0
302.174194	989.0
393.009521	11.0
477.583008	11.0
493.48822	11.0
514.003113	11.0
517.698669	11.0
581.063965	11.0
583.7323	11.0
802.220886	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220868
PEPMASS=498.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2151155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
INCHI=InChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3
INCHIAUX=YLMVVEDAZPUKCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220868
SCANS=9385
41.032921	156.023819
42.028389	254.351242
44.045261	248.068008
53.034985	191.563019
55.037437	277.085327
55.050629	8182.653809
56.046036	3007.941406
68.046654	1216.74585
69.05452	1334.473022
79.053001	104.655266
82.063271	4720.171875
82.073181	239.440033
84.068237	38.06842
84.079399	23794.552734
84.090652	369.706207
85.097832	220.628143
96.029083	85.679085
96.079597	22658.099609
96.091751	129.849731
96.165146	17.941967
98.095352	4864.01416
110.095734	7366.037109
111.103706	25764.945312
111.113373	57.822437
111.888786	11.143352
120.044708	482.333923
121.029236	80.170639
124.111855	3568.421387
135.068588	979.773132
136.112274	2183.993652
138.127441	12074.830078
148.074905	2920.470703
176.095093	34.597229
183.011703	612.784119
202.123367	100.228668
230.158569	222.821838
231.156387	93.624519
318.070404	80.747505
360.112427	1464.044434
387.136841	139.962326
442.179993	205.55304
444.195709	1640.255615
498.242859	67081.359375
498.268311	957.336304
498.974121	18.918144
500.159546	49.412651
500.628723	27.058033
501.052429	17.344736
501.201691	46.682549
501.639709	24.91468
501.84375	43.539196
502.284454	14.085319
502.340759	28.488089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220869
PEPMASS=413.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=capmatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1
INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220869
SCANS=9386
52.01516	52.72538
67.040169	142.880722
72.041702	92.849075
79.028145	91.17292
82.063438	502.269897
95.048965	136.708649
96.07869	180.804642
99.020721	28.676855
100.074745	3711.543945
106.038834	867.50592
110.09687	475.834381
115.05249	59.499851
120.080437	1101.349854
121.063965	756.14032
129.057587	383.854218
132.023102	88.259155
134.039612	102.875648
138.091629	544.68988
142.064957	2180.919922
143.072357	2924.491699
143.088211	73.138626
148.018127	183.715729
153.052521	25.834122
154.063477	328.66806
159.03569	221.806152
166.065384	1138.637817
167.072571	1895.106323
168.068939	196.474518
168.078186	41.922199
169.075043	974.150818
180.068466	56.635674
181.075775	1441.978394
186.047562	50.415173
187.029083	238.419876
191.062119	90.088142
206.07106	247.438797
208.087051	1178.859131
214.041534	193.97052
235.098038	312.01358
266.084412	63.790279
314.950562	73.639702
327.10141	162.920975
354.115509	3364.055176
354.133118	30.260796
354.144684	103.395935
355.099579	419.410004
378.002563	126.695595
382.109863	20961.65625
382.132568	120.480835
383.289337	19.609978
383.503601	34.440372
383.611267	31.131609
385.812958	10.254342
386.139771	563.28241
395.141907	438.486298
413.151825	7788.743652
413.182983	81.239098
414.180054	115.39299
415.480286	14.367936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220870
PEPMASS=396.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halofuginone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2
INCHIAUX=LVASCWIMLIKXLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220870
SCANS=9387
149.589111	11.0
193.080338	85.0
666.738647	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220871
PEPMASS=295.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULFAETHOXYPYRIDAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nnc(NS(=O)(=O)c2ccc(N)cc2)cc1
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INCHIAUX=FFJIWWBSBCOKLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220871
SCANS=9388
39.01722	118.381828
41.019222	118.937935
53.034084	242.055588
54.029877	459.115967
56.046062	226.119553
65.035797	12246.319336
65.045326	148.360107
66.030228	360.284454
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80.011116	41.650902
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84.053841	56.094299
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92.048294	27654.117188
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94.038322	203.315155
95.021568	137.056625
95.048553	101.634331
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107.059273	105.296196
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108.035339	139.819336
108.043427	19091.298828
108.05471	165.851715
108.879807	42.022575
109.064224	64.44725
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110.05928	271.042542
110.06852	111.997345
111.041969	1023.560059
112.049919	9443.506836
112.060516	236.229202
112.13044	37.821636
124.050919	407.808899
140.081741	4880.61377
156.011307	6626.657227
173.996277	541.893616
201.076233	534.86499
202.029068	396.892914
229.105988	207.669769
295.082397	174.751343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220873
PEPMASS=452.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL130617 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1
INCHI=InChI=1S/C25H29N3O5/c1-2-32-23(29)14-17-13-20-15-21(7-8-22(20)33-16-17)27-25(30)19-5-3-18(4-6-19)24(26)28-9-11-31-12-10-28/h3-8,15,17,26H,2,9-14,16H2,1H3,(H,27,30)
INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220873
SCANS=9390
39.01722	61.894859
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60.041065	119.908234
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72.042717	66.207855
86.05938	714.745178
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88.074348	12209.072266
88.085602	187.545776
89.084557	49.642956
91.053024	68.768417
102.03302	438.665314
103.052879	49.515137
104.049011	75.688446
107.04789	120.327965
115.05304	99.712875
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118.064751	33.126965
118.075897	34.603119
120.044853	107.609634
122.06012	265.496185
123.043938	174.151169
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130.028473	10234.943359
130.040543	324.437195
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144.044159	225.460144
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155.061081	59.307884
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190.110809	764.184692
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251.081985	111.02346
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291.11377	753.257996
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319.107788	1297.461792
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338.150177	1294.380859
406.175873	1060.336182
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424.212067	74.752632
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427.287689	28.844452
452.1474	18.482117
452.184631	158.954453
452.218811	67679.4375
452.245361	1510.986816
452.412384	26.385084
452.573425	14.353353
452.77066	15.796782
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453.505219	27.903963
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453.611359	12.190829
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453.694061	33.580673
453.861023	20.594707
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454.012878	13.822417
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454.204132	91.491417
454.386993	22.946835
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454.58197	12.809698
454.601532	18.325277
454.675415	12.936869
454.893616	17.650265
455.272034	22.002409
455.35556	18.380465
455.804932	36.986103
456.079163	13.213902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220874
PEPMASS=429.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carvedilol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220874
SCANS=9391
99.075897	13.053224
146.034088	43.790733
183.067581	16.367712
429.178101	706.636841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220875
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carvedilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220875
SCANS=9392
41.020405	105.648659
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283.143372	4535.509766
283.159149	132.123703
284.137512	36.625221
407.19516	3364.938477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220876
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220876
SCANS=9393
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359.123596	8631.904297
359.14325	138.506897
480.215576	74.516838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220877
PEPMASS=401.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220877
SCANS=9394
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115.085098	206.073654
123.093391	66.706802
124.098572	321.729462
127.086937	331.453033
128.061951	248.929169
128.093643	3915.335938
128.105988	118.065163
137.104996	183.268661
139.122696	4407.570801
142.110046	255.684143
143.117523	929.119019
152.131256	309.770538
161.038681	129.37677
168.125717	42.953255
169.132507	452.217804
202.079178	216.11615
221.04007	1251.946167
231.003052	4032.835449
232.999863	864.715637
234.050827	180.337112
235.057266	1590.585083
236.065659	2030.885254
238.05571	1202.826172
240.051895	213.290359
256.009979	326.867523
258.005859	124.689804
271.034698	8389.883789
273.030792	1188.137451
273.050232	2729.787354
276.114502	15.992917
292.116974	69.021248
328.092987	907.327332
330.087372	274.143066
356.111267	3630.209229
356.129303	141.135147
356.143005	137.639648
401.144745	7608.165527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220878
PEPMASS=451.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTROLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1
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INCHIAUX=OYGDOCFZQVGFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220878
SCANS=9395
39.220699	23.033562
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56.045631	322.827972
60.040375	33.660526
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103.052383	52.728657
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110.053902	15.108723
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121.044136	272.877441
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128.061035	85.540115
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133.044403	230.469101
134.052734	433.179657
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149.786652	14.340403
150.07132	159.402115
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150.817184	13.65514
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178.102783	27079.298828
178.114532	98.912262
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179.252075	12.241504
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194.098511	30.778004
196.110626	136.201782
196.114594	92.823532
215.05722	23.038904
255.084686	146.279922
256.093079	5754.222168
256.110138	13.117423
258.110229	23.01524
270.108093	451.006531
283.107056	29.920778
449.176086	44.293411
450.186951	194.086212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220879
PEPMASS=401.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
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INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220879
SCANS=9396
39.325962	11.0
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116.514359	11.0
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243.11235	248.0
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403.112854	134.0
403.116791	87.202454
404.532196	21.0
484.029907	11.0
624.459656	11.0
988.122131	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220880
PEPMASS=379.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220880
SCANS=9397
37.000835	74.812935
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41.03278	2055.753662
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43.049313	494.384369
55.050777	151043.09375
55.059269	7131.13623
55.265717	708.863281
55.438652	14.0
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59.044983	91.713875
78.991669	114.223091
81.068367	3882.437012
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82.987595	1483.981567
83.054573	34.151863
83.084404	110500.710938
83.09491	2317.44458
83.171997	18.268522
83.748138	53.515759
84.275749	13.809251
85.019722	123.544411
90.992836	589.019653
95.047333	97.406471
95.995003	209.66394
98.98394	614.496521
101.013863	530.116821
105.008919	6735.603027
109.004021	2606.609863
111.034645	503.754791
122.78344	68.3815
123.020119	43916.492188
123.033104	224.140808
124.01635	13.307409
124.051193	206.795334
129.046097	3527.292236
137.036209	2218.4646
137.059814	700.461304
147.05687	11189.5625
151.05159	205.42038
164.883484	64.286125
165.012924	70.957428
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165.083191	961.615601
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165.448303	123.957428
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193.098663	10624.032227
193.11644	182.487106
221.130188	1919.325073
221.145355	165.83461
305.069	60.692593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220881
PEPMASS=497.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
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INCHIAUX=YMUYIQMAIVCKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220881
SCANS=9398
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381.148071	123.0
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419.169342	173.0
421.165192	182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220882
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220882
SCANS=9399
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220883
PEPMASS=277.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10634604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCOC(COc2cccc3c2N(C)CCC3)C1
INCHI=InChI=1S/C16H24N2O2/c1-17-9-10-19-14(11-17)12-20-15-7-3-5-13-6-4-8-18(2)16(13)15/h3,5,7,14H,4,6,8-12H2,1-2H3
INCHIAUX=ABUAJYNYCFIKFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220883
SCANS=9400
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131.084976	47.402103
165.07283	209.762039
178.074997	186.66806
193.102615	477.025208
277.194183	1371.803833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220884
PEPMASS=424.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220884
SCANS=9401
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169.121399	33.318684
169.133652	11391.057617
169.14183	23.948986
169.147446	97.684341
170.127808	20.092245
228.203018	28.055622
228.20755	971.743896
228.231903	19.551956
254.221878	70.497559
256.1362	192.577637
268.139496	37.759186
308.170105	186.832397
310.184326	356.816833
422.246948	20.383169
424.263428	5373.006836
425.246704	23.631998
426.257965	65.441223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220885
PEPMASS=494.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GBB-200061 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1
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INCHIAUX=BHDLTTMCLJUXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220885
SCANS=9402
86.096512	4572.648438
99.09198	2365.958496
198.112717	738.355042
222.186966	381.721405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220886
PEPMASS=452.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL130617 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1
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INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220886
SCANS=9403
42.034985	367.768127
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44.049587	945.359985
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60.043854	56.17841
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70.065247	5600.479004
70.07148	123.276573
81.033241	73.844872
85.029396	71.931099
86.060066	594.313721
88.075676	9250.696289
88.086723	145.644501
89.0709	16.866705
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102.034203	276.611206
103.042839	293.50296
103.05468	69.583214
107.047256	112.233353
115.052933	14.089567
116.047798	82.861473
117.06871	195.583008
118.063683	193.722565
120.043861	159.40094
122.060425	170.160797
129.045746	39.026531
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130.040604	330.033905
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144.042603	53.967644
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146.06015	347.76651
149.060013	71.269424
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172.074112	27.066196
174.070114	23.870523
190.109314	978.450806
217.098419	57.17448
251.080627	46.390079
263.081604	85.248978
273.100098	35.689339
273.103363	47.282349
277.096497	66.206726
291.113068	422.870239
301.095215	116.426216
301.105194	80.767296
319.106201	794.290222
319.11261	257.013062
338.142242	85.03891
338.147369	58.126263
338.151611	531.340149
338.17923	31.298889
378.182709	47.7089
406.175659	611.686646
406.200592	38.611412
424.186432	3897.311768
424.205902	126.424461
425.171387	11.874126
452.157867	17.306337
452.19455	27.768063
452.218231	43458.351562
452.244171	399.300659
452.849854	22.224964
453.201965	93.109573
453.32605	14.427747
453.705231	15.350595
453.787628	14.500793
453.811523	24.536676
453.91391	17.733986
455.198456	39.123154
455.354767	14.287848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220887
PEPMASS=457.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGB-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2
INCHI=InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26)
INCHIAUX=JXDYOSVKVSQGJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220887
SCANS=9404
100.111992	634.125488
114.127533	108.63752
342.995422	226.085052
358.017273	4041.498291
360.016022	2503.88501
457.12265	134.901352
459.124542	136.425262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220888
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220888
SCANS=9405
37.007614	35.192993
39.023323	35.138657
42.03421	37.42049
44.050133	77.25116
56.049938	117.480072
58.065189	205.481705
65.03891	158.306808
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67.023193	76.488861
74.060272	218.36467
75.130463	27.877308
90.043221	34.297321
91.032066	35.092525
91.046928	27.984045
91.05426	30996.566406
91.065453	352.21814
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103.054749	25.00169
105.056602	23.807024
105.069717	1846.197021
105.076187	54.395573
106.064461	38.779427
111.043816	276.625977
111.054237	34.501942
116.04895	30.469652
119.085022	39.881329
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133.085831	32.872005
134.061172	55.989555
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148.112015	7562.018066
148.124481	58.441994
150.055374	29.696192
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157.040527	24.223299
165.078552	629.767456
165.984543	24.207159
166.12265	2569.403809
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168.080383	81.163559
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176.034073	148.640945
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227.084824	67.505211
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241.108032	30.552677
242.082047	122.660988
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255.07724	235.690796
255.09137	24.678534
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267.088623	505.657166
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283.071442	848.825378
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297.083344	40.549538
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313.081543	112.770233
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327.095428	21.954594
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331.091644	145.862152
331.099243	39.687675
359.124207	6108.902344
359.143555	33.869446
360.155151	40.503002
361.128357	30.936771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220889
PEPMASS=328.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005066242 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Sc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C19H21NS2/c1-20(2)13-12-19(18-11-6-14-21-18)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,19H,12-13H2,1-2H3
INCHIAUX=BOHVAPQWBURUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220889
SCANS=9406
29.384377	59.043102
42.034107	432.677826
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44.980129	371.291229
56.049679	465.190857
58.004986	67.522118
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78.047539	139.999664
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84.080322	846.767822
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123.026161	1520.550171
123.03463	105.390442
129.069473	313.551666
169.091156	150.391739
173.041168	565.561096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220890
PEPMASS=573.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Letermovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1
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INCHIAUX=FWYSMLBETOMXAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220890
SCANS=9407
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578.124634	27.0
578.710083	40.0
578.967041	38.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220891
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIHYDROCODEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1
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INCHIAUX=RBOXVHNMENFORY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220891
SCANS=9408
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220895
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

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269.016449	88.144951
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273.030396	795.987793
273.049286	1306.42688
273.066559	82.879814
274.047699	133.201767
275.043396	59.693611
328.092499	613.63092
329.098938	14.105
330.090485	209.088959
356.111664	1892.361694
401.107849	19.812069
401.144867	4774.029785
401.175476	22.778156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220898
PEPMASS=451.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTROLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2
INCHIAUX=OYGDOCFZQVGFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220898
SCANS=9415
56.049488	335.006805
68.049629	2049.62085
69.052361	14.858327
109.0345	117.128502
109.044701	13107.901367
109.05835	61.500366
109.782921	17.247025
121.044258	227.970169
123.026268	146.118576
123.061333	36.69297
127.053154	34.215363
129.06987	521.477234
133.045639	205.917831
135.059143	133.498505
146.054245	49.37925
147.059967	503.612885
149.042755	38.627022
149.07605	12400.03418
149.089401	231.425186
149.09845	147.755951
149.658875	15.613976
150.07019	51.350147
161.064102	51.046787
161.075378	373.495239
165.071228	332.173706
178.094177	58.311321
178.102554	13047.459961
178.118515	55.562138
178.133392	13.513596
178.922424	14.993298
179.151489	13.373737
196.113586	267.136139
255.085419	27.072212
256.093323	2929.480957
256.108673	139.032928
270.108704	359.007111
449.180389	79.74305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220899
PEPMASS=401.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220899
SCANS=9416
102.954536	80.373802
116.00103	66.16378
146.009003	185.733139
160.02597	1258.832642
174.041504	124.523117
179.993805	87.914581
187.048706	226.936111
201.064896	183.597382
243.112976	380.132446
337.121826	86.273918
351.133575	260.387939
365.148834	1342.601318
375.088837	55.871868
401.12561	5382.646973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220900
PEPMASS=379.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220900
SCANS=9417
55.05447	743.0
81.06929	119.0
83.085976	583.0
105.071091	108.0
165.067795	288.0
193.098068	75.0
288.167542	130.0
804.923828	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220901
PEPMASS=497.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C26H34F2O5S/c1-6-34-13-20(31)26-21(32-22(2,3)33-26)11-15-16-10-18(27)17-9-14(29)7-8-23(17,4)25(16,28)19(30)12-24(15,26)5/h7-9,15-16,18-19,21,30H,6,10-13H2,1-5H3
INCHIAUX=YMUYIQMAIVCKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220901
SCANS=9418
22.927353	69.0
46.99527	347.0
51.021667	102.0
51.03064	50.0
55.017887	241.0
59.048843	87.0
69.03334	357.0
69.069885	91.0
75.026352	2040.391724
77.039482	69.0
91.055023	251.0
93.032829	63.0
95.050873	65.0
103.057426	304.0
105.069481	183.0
107.04924	173.0
107.086037	211.0
109.045837	70.0
113.062637	118.0
117.070496	99.0
119.084328	92.0
121.064529	1510.0
123.043259	90.0
123.079849	88.0
125.083008	148.0
128.062073	58.0
128.998672	89.0
131.016876	73.0
131.052826	82.0
135.061951	114.0
135.078384	240.0
137.060242	319.0
143.088501	89.0
145.062286	119.0
147.059113	96.0
147.080063	123.0
149.060013	106.0
149.077271	89.0
153.069305	85.0
155.087067	90.0
159.082977	93.0
161.058121	96.0
167.083054	149.0
169.933243	50.0
171.079651	74.0
171.112518	53.0
179.085007	143.0
181.067963	182.0
181.099182	98.0
185.059479	168.0
189.075104	97.0
194.07486	93.0
196.085342	182.0
199.074203	198.0
201.092804	82.0
203.070953	84.0
205.064011	170.0
207.115036	94.0
208.08812	81.0
211.111633	233.0
213.09314	106.0
219.081879	107.0
219.11908	128.0
221.095016	64.0
223.109818	324.0
227.139954	75.0
229.104095	98.0
231.117294	116.0
233.132095	59.0
235.109894	86.0
240.109177	130.0
241.086075	81.0
246.103821	105.0
249.121414	96.0
249.13382	114.0
249.203232	45.0
251.141434	275.443176
251.147247	102.556816
253.101028	219.0
253.153503	112.0
257.102081	111.0
257.139862	68.0
261.12439	101.0
263.107727	185.0
265.123077	160.0
265.131866	105.0
267.138062	46.0
273.122131	127.0
277.119141	203.0
280.137848	71.0
281.130829	175.476196
291.135223	208.0
292.121552	122.0
295.149292	94.0
298.149231	115.0
301.123444	42.0
306.126129	73.0
309.150818	66.0
319.149719	72.0
325.196564	104.0
339.138824	89.0
357.145111	49.0
357.159943	43.0
363.147919	73.0
374.169586	80.0
399.1604	67.0
419.170471	75.0
419.192963	105.0
421.169708	56.0
439.17276	158.0
459.203644	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220902
PEPMASS=454.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220902
SCANS=9419
26.156523	38.068005
77.040253	46.956703
111.001297	66.271996
113.015678	33.866367
115.053383	107.600861
116.051414	56.15789
116.061508	67.953789
117.056259	214.862885
117.070496	90.571808
118.064697	193.675613
125.015152	123.485321
126.011337	78.838226
126.019463	67.756485
127.029076	38.856949
128.061157	108.494934
138.010452	404.41391
138.995056	55.209248
140.004257	52.539364
143.071533	59.472908
144.080505	610.823792
146.096542	254.777786
152.02626	31.269524
165.034882	29.768507
166.008362	43.677551
170.038742	54.628979
178.043518	37.112213
180.020279	30.135345
180.057434	1946.081299
180.065399	103.023399
182.054443	423.945923
188.109604	94.990646
208.033737	37.546406
208.036819	25.558012
208.052246	47458.152344
208.063248	139.441101
208.069962	353.488586
208.083008	58.123657
208.20639	24.097658
208.471176	17.566133
208.480255	29.651594
208.873459	35.266548
208.885437	19.665356
209.123383	12.459783
209.282043	13.634231
209.436386	17.153095
209.531616	24.861137
209.870331	26.275507
209.893295	13.101681
210.026505	32.709885
210.049316	7685.201172
210.060501	52.552517
210.189529	14.543777
210.77916	13.922969
210.991348	11.363964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220903
PEPMASS=277.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10634604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCOC(COc2cccc3c2N(C)CCC3)C1
INCHI=InChI=1S/C16H24N2O2/c1-17-9-10-19-14(11-17)12-20-15-7-3-5-13-6-4-8-18(2)16(13)15/h3,5,7,14H,4,6,8-12H2,1-2H3
INCHIAUX=ABUAJYNYCFIKFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220903
SCANS=9420
55.055122	196.544861
91.05542	107.481056
103.05558	68.367241
105.069481	133.423798
165.07077	142.311188
178.078278	250.766815
179.086594	284.77948
192.093582	106.738251
193.10054	496.916016
277.195648	899.798645
278.21167	58.633717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220904
PEPMASS=424.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TM17E18TOR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCCCN1CCNCCC1=O)C(C)Cc1ccc(S(C)(=O)=O)cc1
INCHI=InChI=1S/C22H37N3O3S/c1-4-14-24(15-5-6-16-25-17-13-23-12-11-22(25)26)19(2)18-20-7-9-21(10-8-20)29(3,27)28/h7-10,19,23H,4-6,11-18H2,1-3H3
INCHIAUX=LKSVNYOHPRHYSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220904
SCANS=9421
43.017799	86.511658
44.049599	321.362366
55.017864	274.614197
55.054028	1039.80127
55.058369	65.442497
56.049255	770.806213
58.065041	3478.203369
58.073563	32.910667
70.064766	2497.81958
70.073166	69.557549
71.073456	60.95414
72.080238	1256.177734
78.817673	45.920013
79.054512	80.590286
84.044113	67.91153
84.080696	1419.772339
84.091957	30.460909
85.075699	10091.016602
85.084236	82.8993
85.089668	38.50909
85.720993	23.248793
86.059799	2020.331055
86.06617	74.46402
86.087128	12.618625
86.096703	110.402374
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91.052612	118.708389
96.080406	491.225342
98.059334	1409.026855
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98.095665	1653.564453
98.10228	44.851757
100.075317	1148.642944
107.048706	6055.305176
107.058746	81.651176
110.096107	35.68504
112.075272	81.673012
112.111816	634.955933
114.127518	3354.466309
114.140549	95.787109
117.069298	454.696655
118.077141	728.195557
124.110092	48.210033
125.106346	289.245178
126.091415	83.734703
127.086655	1710.656738
127.097	95.208778
127.122887	3392.998779
127.135796	71.087425
135.081268	84.015518
139.120819	25.443718
140.10672	5421.902832
140.117554	82.953575
152.107559	91.02327
167.116943	98.481056
169.031769	535.274231
169.087234	16.30891
169.133362	18732.964844
169.148926	117.20462
169.256348	33.59782
169.906235	16.093996
170.079773	15.528885
170.228439	34.919151
170.924469	23.727398
197.063385	52.919407
228.207016	1139.410156
254.214859	26.265862
256.137817	280.037384
268.134827	40.950981
268.142517	46.995075
308.167114	223.133209
308.174652	78.568962
310.177856	44.850479
310.183014	378.044189
395.233582	51.210552
424.262848	7241.530762
424.284027	78.776047
425.246216	48.543827
426.258118	127.604935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220905
PEPMASS=494.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GBB-200061 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2nccs2)CC1
INCHI=InChI=1S/C24H39N5O4S/c1-24(2,3)21(23(32)28-11-9-27(10-12-28)16-20-25-8-13-34-20)26-22(31)19(15-29(33)17-30)14-18-6-4-5-7-18/h8,13,17-19,21,33H,4-7,9-12,14-16H2,1-3H3,(H,26,31)
INCHIAUX=BHDLTTMCLJUXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220905
SCANS=9422
41.0382	48.2645
56.048576	37.568928
67.054375	118.25087
69.033798	101.150566
69.070175	264.593231
70.064629	117.020531
71.049942	47.616783
77.998398	29.590023
79.054756	36.14854
85.964516	19.456882
86.005402	23.938883
86.09613	5411.078613
86.106895	96.036522
90.968056	28.682741
91.054016	217.06543
93.069855	236.148422
99.082047	30.334122
99.091118	3363.407471
99.100967	20.89377
100.110092	24.395927
109.100807	214.698425
119.085144	616.058838
137.095963	1727.667969
137.108383	70.892014
184.090073	2442.591309
184.212906	11.350443
186.084671	74.731575
198.113342	1001.47821
199.113678	35.070999
222.184967	943.696411
250.179916	542.679565
283.203339	117.535164
311.192871	122.346451
444.194427	16.007837
494.280701	28.07168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220906
PEPMASS=457.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BGB-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2cc3c(ncnc3c1)Nc1c(ccc(Br)c1)CN(C)CCCCCO2
INCHI=InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26)
INCHIAUX=JXDYOSVKVSQGJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220906
SCANS=9423
81.718689	55.88097
100.111992	315.105164
358.018127	2599.234863
360.016876	1302.893921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220907
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220907
SCANS=9424
39.022129	22.694853
42.033779	28.611916
44.049088	59.108788
51.022408	29.500294
56.048935	98.444916
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65.038345	164.777054
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70.184616	17.391003
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84.043579	22.604132
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91.05365	23297.443359
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257.105469	23.024235
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268.096771	137.986191
269.069183	16.211182
269.104218	1551.348267
270.100128	101.969444
283.062195	18.08865
283.071167	574.493408
284.077698	33.134174
287.102844	112.905594
297.089844	60.871891
298.095093	815.727051
298.103668	30.517611
313.080536	86.677406
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313.135254	44.962166
315.009888	66.019333
315.061981	22.816236
315.073761	66.808342
315.084412	87.945282
315.097168	19725.546875
315.109344	47.810078
315.116699	138.232178
316.091278	178.189789
316.126648	20.048515
316.228271	22.52021
316.277435	14.445951
316.730316	13.478841
316.806824	20.845049
327.094177	21.480816
329.114899	33.744057
331.089264	38.65509
331.097321	134.903763
359.12326	4656.222656
359.147522	67.946648
361.133453	14.084117
480.21405	25.123055
480.222839	25.307217
481.206238	33.231445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220908
PEPMASS=328.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005066242 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(Sc1cccc2ccccc12)c1cccs1
INCHI=InChI=1S/C19H21NS2/c1-20(2)13-12-19(18-11-6-14-21-18)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,19H,12-13H2,1-2H3
INCHIAUX=BOHVAPQWBURUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220908
SCANS=9425
23.23653	44.838783
26.235369	13.55574
26.44808	53.958313
29.126947	34.40501
29.818874	30.150578
33.725872	10.707343
42.033966	670.109375
43.684612	10.951109
44.049519	195.641678
44.979225	256.406921
56.049675	468.580933
58.008011	58.713623
58.025074	43.298847
58.035843	29.611546
58.041973	46.509815
58.064823	44840.324219
58.07391	673.260132
58.285641	82.490128
58.290146	51.66151
58.497879	27.634083
58.504841	28.773947
58.565006	52.691551
58.601791	35.37355
58.608837	23.736017
58.66721	26.671694
58.783272	10.007952
59.062153	141.70993
70.064713	762.331848
78.045479	108.510277
79.053673	330.813477
84.080391	967.452637
91.053787	254.469269
97.010231	283.426208
115.053734	29.001966
123.025475	1406.108154
123.032799	70.70182
124.891243	17.583923
129.069519	413.446899
169.092499	179.881882
173.043137	464.79715
255.032257	61.495731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220909
PEPMASS=573.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Letermovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(C3=Nc4c(cccc4F)C(CC(=O)O)N3c3c(OC)ccc(C(F)(F)F)c3)CC2)c1
INCHI=InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)
INCHIAUX=FWYSMLBETOMXAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220909
SCANS=9426
44.049412	123.017899
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68.049103	146.376633
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352.097229	32.618122
352.107635	187.759689
363.098175	45.4725
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364.110443	29.013977
365.10965	60.035397
365.115143	568.81665
366.113922	36.882561
373.101471	77.990555
382.088318	42.382065
382.155701	189.015656
383.102173	33.544441
390.116486	29.013466
390.122986	30.886625
390.132507	35.829945
391.130402	46.75774
392.144104	36.205021
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393.166321	33.193336
396.096863	83.759262
398.110809	141.894913
398.115845	108.344131
410.109741	54.884903
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450.143707	2093.290771
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571.191711	29.45635
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573.189514	122.367889
573.212341	18643.423828
573.239502	117.331154
573.246643	36.660225
574.149536	35.779518
574.244934	35.20034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220910
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIHYDROCODEINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)CCC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
INCHIAUX=RBOXVHNMENFORY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220910
SCANS=9427
28.691841	11.0
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632.887085	12.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220911
PEPMASS=413.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=capmatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1c(F)cc(-c2nn3c(Cc4cc5c(cc4)nccc5)cnc3nc2)cc1
INCHI=InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
INCHIAUX=LIOLIMKSCNQPLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220911
SCANS=9428
37.213799	30.646221
79.029381	57.88493
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166.064774	1210.980957
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180.06749	95.457512
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187.030533	557.082642
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193.065186	21.15649
207.080383	236.274475
208.08725	991.648254
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214.041504	242.711639
235.092102	95.846031
235.099716	123.764442
239.088989	40.369411
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327.104645	34.620792
329.119751	53.694149
354.114319	2530.106689
355.099487	295.419403
381.920471	60.009254
382.109924	20414.246094
382.135223	131.360596
382.162018	16.035797
382.347229	12.272093
384.078766	36.064159
386.145142	399.240143
395.129456	74.098686
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400.123566	36.947739
413.151611	5884.872559
413.178528	160.638
414.136536	42.403267
415.151001	116.322594
415.158386	11.868552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220912
PEPMASS=498.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2151155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
INCHI=InChI=1S/C27H35N3O4S/c1-35(32,33)26-11-5-21(6-12-26)27(31)30-19-17-29(18-20-30)23-7-9-24(10-8-23)34-25-13-15-28(16-14-25)22-3-2-4-22/h5-12,22,25H,2-4,13-20H2,1H3
INCHIAUX=YLMVVEDAZPUKCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220912
SCANS=9429
22.33115	31.108097
35.777748	40.83894
39.022804	102.120598
41.437229	40.923477
42.033489	335.231812
42.380711	39.118229
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44.049908	236.655777
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53.037949	110.485329
54.033131	165.769989
55.041782	102.589554
55.054066	6514.94043
55.060284	172.661377
56.0494	2502.002686
56.064651	24.230762
65.038177	77.442902
67.053886	507.33905
68.049126	778.169861
69.069672	244.485092
70.064835	1224.593018
70.077599	71.933937
71.08567	227.176453
79.053909	109.714851
81.056908	172.981308
81.068886	153.753189
82.064674	4140.088379
82.076508	83.200439
83.066765	180.095184
83.084267	162.069489
84.067223	60.942333
84.080009	14134.953125
84.091789	146.719711
84.570358	23.164118
84.686974	23.107658
84.7257	23.221645
85.082451	40.812431
85.971245	16.568787
91.051964	110.116219
94.064323	80.640907
96.068962	120.864594
96.080292	15282.154297
96.089455	42.242458
96.092903	252.677094
96.794922	27.092186
97.012604	15.935012
97.077255	84.802979
97.307358	15.920678
98.096184	2913.752686
98.107391	74.451004
98.915932	15.83429
104.070869	18.277964
106.065384	31.965328
110.096107	5546.345703
110.107834	43.262257
111.092102	165.458527
111.103996	18813.177734
111.115891	127.493073
111.567406	28.541759
111.5923	24.140377
112.051338	28.619799
120.043869	493.115356
121.027046	154.137619
124.112495	1948.54895
125.297333	28.758556
135.06752	620.113403
136.111664	1483.994385
138.117767	26.07888
138.127426	8037.302734
138.142441	23.750153
138.94368	13.393416
148.075333	1615.005249
148.09053	74.298187
162.094666	11.670131
178.111328	61.877464
183.011658	418.538788
230.153671	206.589951
231.162262	83.866646
232.161758	74.893471
252.070496	58.372723
282.140686	43.998127
287.198517	158.076874
359.104126	31.032061
360.099762	34.995964
360.113159	963.572449
373.115906	104.125893
387.138153	118.398262
413.150208	31.164055
415.149017	48.647301
415.168304	217.956879
443.18927	86.551933
444.19574	986.267395
444.220886	65.651443
445.214539	19.83629
456.194977	217.382706
496.225708	35.526711
498.083893	30.487419
498.103394	48.681763
498.143677	110.168076
498.182617	64.596436
498.242096	41906.089844
498.267395	412.696472
498.552521	32.957912
498.890106	26.848251
498.904114	25.715128
499.61734	20.014103
499.828552	20.529877
499.898102	48.006866
500.052826	19.151217
500.251038	168.678802
500.76062	30.759726
1047.065186	11.814435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220913
PEPMASS=414.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halofuginone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2
INCHIAUX=LVASCWIMLIKXLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220913
SCANS=9430
55.018024	147.307922
67.041397	871.082825
72.043304	396.617462
79.054298	100.000084
80.049629	373.694489
82.064537	3599.625244
95.048775	784.612244
95.085861	82.768715
96.079826	634.234741
100.075554	20600.166016
100.089508	32.922314
110.096046	1994.628784
120.080727	6458.134277
121.064835	4732.319336
138.091187	4571.030273
235.099762	97.615601
270.92572	279.273621
300.919403	75.384644
354.106262	29.076153
354.116638	157.154648
382.109436	526.308594
413.153717	105.92215
413.173981	60.00008
1155.591553	10.84616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220914
PEPMASS=396.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halofuginone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
INCHI=InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2
INCHIAUX=LVASCWIMLIKXLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220914
SCANS=9431
48.928947	11.0
62.898243	11.0
64.117325	11.0
80.965103	11.0
82.076866	11.0
96.391396	11.0
100.990791	133.0
121.102394	70.0
160.987778	59.0
171.021759	78.0
216.781754	11.0
222.779541	11.0
239.000549	164.0
317.30896	11.0
359.684723	12.0
556.256653	11.0
566.213379	11.0
590.323303	11.0
615.715027	11.0
788.845581	11.0
794.059387	11.0
1058.459717	11.0
1090.480835	20.0
1272.178101	11.0
1283.676636	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220915
PEPMASS=452.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL130617 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CC1COc2c(cc(NC(=O)c3ccc(C(=N)N4CCOCC4)cc3)cc2)C1
INCHI=InChI=1S/C25H29N3O5/c1-2-32-23(29)14-17-13-20-15-21(7-8-22(20)33-16-17)27-25(30)19-5-3-18(4-6-19)24(26)28-9-11-31-12-10-28/h3-8,15,17,26H,2,9-14,16H2,1H3,(H,27,30)
INCHIAUX=LKMZVCXVGWBLDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220915
SCANS=9432
41.0382	80.088631
42.033802	416.511383
43.054535	39.141361
44.049484	1114.976196
45.033298	229.104202
55.017765	351.086365
55.041599	104.42675
58.067013	87.294777
67.053726	37.797241
68.049988	82.965126
70.064537	5748.525879
70.070793	101.359329
72.043037	99.307549
79.059052	47.329468
81.033798	193.50322
85.027847	58.915051
86.05986	686.117493
86.07692	12.090213
88.075241	9618.011719
88.084618	118.836739
89.071823	66.960281
95.048882	43.868565
102.033836	367.981873
104.050018	91.134094
105.034065	29.29822
107.050537	125.289856
107.056404	54.469212
117.069069	118.3246
118.062981	80.454483
123.043335	200.646393
127.054047	113.653564
130.028488	7054.67627
130.037628	346.537659
131.04921	122.830742
132.047379	267.008759
144.055084	86.014786
144.072754	42.456993
145.064972	1355.405029
145.072311	50.12973
146.058853	392.06369
146.08606	37.267654
147.044998	46.340481
160.075378	217.475998
161.083664	88.876328
163.077423	124.943817
164.078888	43.634708
172.039017	41.168251
173.072021	96.256882
174.054413	62.616302
189.100204	39.898426
190.11113	573.567566
218.101852	48.163368
251.082169	105.173119
252.085159	30.986895
275.079163	63.404045
277.09613	39.34911
291.112366	472.689056
298.413544	47.578167
301.096954	35.609951
319.107269	965.441895
338.151215	782.408569
406.173584	97.181976
406.178558	677.350586
407.187042	11.005247
424.18808	3817.792236
424.220123	14.391533
426.2005	28.220787
451.562531	36.72348
451.756958	15.600041
451.768585	17.910856
452.162018	11.099873
452.194794	68.940529
452.218262	46984.199219
452.243286	327.913635
452.585602	11.776274
452.837402	17.700396
452.998657	16.11611
453.144165	38.147087
453.254639	22.276279
453.386017	17.585403
453.400452	43.517178
453.758728	63.806892
453.804016	15.445207
453.949799	18.176432
453.99054	14.05671
454.403137	23.53977
454.438721	16.571182
454.485138	20.565123
455.407745	16.285522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220917
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carvedilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220917
SCANS=9434
25.768265	22.435112
31.06469	41.860722
39.023109	53.697571
39.364178	26.34247
41.039532	105.821136
42.033474	188.830994
42.438942	49.675598
44.049534	578.610535
45.033253	74.084412
45.630341	11.128867
53.03772	29.416327
53.350716	14.735373
54.033962	64.420341
55.017986	57.984459
55.054592	377.334015
56.049309	5975.413086
56.056622	18.117222
57.03318	99.619637
57.057789	272.321991
65.037788	96.346153
67.041107	223.839493
67.050911	45.780205
68.04924	458.768372
70.064705	442.855042
72.081238	234.756989
73.063522	11.827268
74.060188	415.712982
77.038345	393.652985
79.053841	85.014565
80.049149	153.685638
82.064812	1301.463623
82.078903	49.998611
83.071815	109.406273
84.080612	1229.069824
84.225098	13.254712
86.059418	581.275757
88.074638	73.72818
91.053955	476.728516
93.033096	410.438385
93.068459	226.956848
93.68602	10.319631
95.048508	1180.865967
100.055603	42.284435
100.075493	9720.591797
100.087234	47.80827
100.0923	12.560369
100.890739	24.609953
101.072235	18.245543
102.091019	145.552429
103.053596	48.246883
105.045685	67.632187
107.047485	109.110008
110.037811	54.873314
116.048866	60.205177
119.049515	337.763153
119.059166	35.201302
121.028992	180.510452
121.064331	438.241119
123.044044	645.735962
129.069229	115.921082
136.051529	229.6689
137.059967	262.456909
147.080933	32.276623
150.068588	204.568893
150.094528	29.553295
151.075684	963.910522
154.064285	220.015488
155.07692	85.493042
155.086777	33.007408
156.081802	590.797546
158.060608	13.480787
163.073639	45.488075
166.064377	432.901947
167.086792	115.800331
168.080231	612.341797
174.092102	29.483738
179.073532	109.598389
180.101593	1547.901733
180.113251	112.135506
181.044388	42.391148
182.060852	170.566223
182.095901	174.717621
183.067505	706.590576
184.075943	1328.655518
184.090347	50.695953
191.093964	32.281303
193.089554	36.312351
194.096817	2179.260254
194.114578	57.917843
196.075974	1336.057495
199.095413	57.881992
204.081451	162.164673
206.118103	1054.06543
207.069382	76.094643
207.107239	16.924158
208.115265	81.389023
208.134781	134.623383
210.090454	783.521912
212.107239	38.938396
213.109085	35.67387
221.083221	31.079065
222.091095	4608.356934
222.103424	72.64225
224.117752	20.843782
224.127899	4858.743652
225.124313	62.634811
226.282944	10.38891
236.097443	34.213909
236.105453	241.486847
240.10173	34.131493
248.105331	64.950447
248.123245	10.712957
254.123215	20.768248
265.130096	62.458866
266.117188	50.377666
283.144531	2438.936768
283.165436	52.391018
407.196533	2291.181396
407.21756	76.786705
408.2034	147.462006
408.374176	15.975336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220918
PEPMASS=429.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carvedilol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1c2c(ccc1)[nH]c1ccccc12
INCHI=InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
INCHIAUX=OGHNVEJMJSYVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220918
SCANS=9435
80.947647	48.482944
148.047897	12.71398
198.966248	47.652344
429.178741	510.277344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220919
PEPMASS=401.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2
INCHIAUX=WFPIAZLQTJBIFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220919
SCANS=9436
42.033241	325.201782
45.034481	256.279114
55.279285	10.596741
56.048923	535.740845
58.065277	349.631104
67.053543	85.46637
68.0495	559.718811
70.064835	1487.574829
74.059479	145.126221
82.065269	1372.973633
84.081047	701.522949
88.075455	532.97998
94.064827	310.884857
96.080376	714.307556
97.075615	4183.986328
98.057915	169.328003
98.09568	92.340149
100.075249	4369.54248
108.084	80.240295
110.09613	178.246521
111.091652	548.918213
113.082802	56.545776
122.091644	83.454224
124.098694	358.0
127.08593	345.920593
128.062973	185.289185
128.094498	2331.628418
139.122238	2363.468994
141.09993	363.230225
149.010605	88.223999
152.131241	291.293335
157.132202	156.368591
169.132385	188.568298
202.077896	74.676147
203.085297	243.073486
210.049652	147.246521
221.041779	1088.947021
231.003159	2067.714355
232.999573	358.629883
234.048447	217.965332
235.057938	885.697205
236.064468	1419.438232
238.057037	639.720276
245.019928	247.281189
256.010986	211.138367
269.01767	36.323853
271.033539	4188.682617
273.030273	263.983704
273.048706	1985.308716
275.043915	206.655701
302.078033	82.871704
314.073029	46.293335
328.094055	445.014648
356.109283	1917.75708
401.144623	5282.457031
401.164368	62.307556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220920
PEPMASS=451.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTROLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCc2c(C1)c1c(ccc(F)c1)n2-c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2
INCHIAUX=OYGDOCFZQVGFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220920
SCANS=9437
68.049026	832.671814
109.044395	4208.128906
119.297813	10.281359
129.070389	331.280548
149.075531	2398.878418
161.076736	153.769196
178.10318	2814.165527
256.090759	640.858459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220921
PEPMASS=476.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220921
SCANS=9438
109.050423	38.602016
417.152679	39.474155
476.20813	9857.854492
476.243225	54.992039
477.190399	81.965004
477.23645	89.92569
477.910828	28.543573
478.666107	17.729853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220922
PEPMASS=454.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-51803 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CC1CCCN(C(=O)c2c(Cl)cc(N3CCCC3)cc2)c2ccccc21
INCHI=InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)
INCHIAUX=INGXCNVWWKKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220922
SCANS=9439
20.756357	36.432705
36.852043	10.853503
37.875313	19.573767
75.02243	20.556389
84.219086	10.822166
105.045097	34.233791
105.058922	34.984608
113.015694	56.477798
115.054062	123.310654
115.073387	38.406975
117.056595	338.894653
117.069649	191.26535
119.074051	74.280357
125.014572	301.800018
128.063049	90.243431
129.067139	33.983589
130.065125	134.20784
131.073929	58.818958
138.010239	483.534302
138.994888	87.739326
139.032562	35.549217
140.007965	115.113678
144.080673	537.396179
144.713959	13.261778
151.016785	38.223209
152.025635	122.471863
164.026794	78.419968
165.034302	114.453087
166.003555	87.842018
179.04718	58.501747
180.020142	18.097101
180.057678	2334.651367
181.087997	17.148666
182.053497	334.90451
188.107895	119.53167
207.848862	15.750715
208.02005	24.15587
208.036102	146.039017
208.052216	49287.519531
208.069611	344.682922
208.346375	15.799516
208.472076	20.393822
208.482132	26.353203
208.626556	12.705146
208.879135	39.509838
208.927353	21.519228
209.016266	15.195335
209.023621	21.148476
209.046906	125.736366
209.110703	13.33861
209.175049	11.066953
209.257614	28.837355
209.306168	26.121281
209.343124	27.17256
209.360947	10.260159
209.57048	19.718174
209.609573	31.298471
209.704239	18.617277
209.942001	24.512827
210.011475	19.114
210.023499	27.965736
210.04985	8318.850586
210.062515	124.310188
210.070526	42.495876
210.210403	32.946159
210.25769	19.863142
210.313721	29.445009
211.591141	17.11816
211.658875	11.467398
213.101807	31.235188
213.322891	10.619985
229.169357	57.147602
355.619934	21.488083
396.17453	43.940334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220923
PEPMASS=401.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220923
SCANS=9440
59.783627	10.552473
81.069084	37.033745
130.018448	83.049469
131.994888	199.505295
148.997955	44.012012
151.052185	215.398056
160.025269	827.201599
163.052933	84.580215
187.048538	341.140106
201.066742	174.793823
229.097916	195.798401
243.111938	547.813965
327.055969	100.580215
351.133911	215.033752
365.149445	1548.443848
373.094116	381.578796
401.12677	5081.503418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220924
PEPMASS=379.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220924
SCANS=9441
39.022789	602.801392
41.038368	1025.567871
43.054504	252.835754
47.975639	62.886913
53.038643	725.92627
55.044701	109.24855
55.054184	81014.6875
55.062992	2017.3302
55.16724	17.593206
55.269764	343.010986
55.274231	276.649353
55.537968	11.0
55.581833	12.898302
55.649338	34.672329
55.846035	24.468931
56.071495	15.898302
59.050232	80.706093
64.97818	731.202759
69.068047	97.423775
79.053398	353.451752
80.974197	640.479919
81.069847	2033.360229
81.076271	98.384216
82.988495	1361.852295
83.066422	79.536659
83.076447	142.429367
83.085175	64006.679688
83.096405	762.503601
83.214561	37.039562
83.356468	112.508286
83.62941	25.186413
83.939514	67.005592
86.998985	329.163635
90.993591	344.395203
95.997124	351.949036
98.98288	222.954636
101.015327	249.37822
105.009377	2837.95752
109.004883	2039.807129
111.020302	421.949249
111.035736	344.751038
118.019188	80.23716
119.025749	213.712296
122.955338	36.440762
123.020081	23889.972656
123.032021	139.909485
123.043236	157.531479
123.19928	22.655344
124.050362	99.576225
129.046158	2680.230469
137.036377	1296.611206
137.059021	222.27092
142.987534	90.621376
147.05658	6912.422852
147.069336	64.519676
152.063019	103.265533
163.051529	151.621582
165.050568	50.175224
165.067749	74212.5625
165.083176	798.604187
165.440216	154.785217
165.448273	155.745651
165.714294	19.079121
166.038101	19.548052
166.790924	11.734466
166.91008	18.344656
175.088196	237.62117
179.082901	185.932266
193.098846	8922.088867
221.129547	2710.233887
305.072937	112.86454
507.30246	10.632768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220925
PEPMASS=417.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fosarilate [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(Cl)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=QDGWHHFJDHIIOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220925
SCANS=9442
20.709417	11.0
21.654848	11.0
22.777027	11.0
26.400724	20.0
26.818777	11.0
38.963818	234.0
54.571579	20.0
58.597305	12.0
71.709435	11.0
76.335663	11.0
77.714058	20.0
78.441269	11.0
78.803352	11.0
79.054512	100.0
79.132736	11.0
82.202133	20.0
83.862251	11.0
84.346214	11.0
85.882126	11.0
86.675751	11.0
86.962585	11.0
87.884811	11.0
94.464371	11.0
103.008438	11.0
104.03756	11.0
105.129768	11.0
105.968826	11.0
109.06955	12.0
114.68412	11.0
125.905609	11.0
128.406311	11.0
128.791031	11.0
135.126907	11.0
137.975281	11.0
147.117462	11.0
151.261047	20.0
155.963898	11.0
157.892014	11.0
158.057831	11.0
161.121323	11.0
162.960678	22.0
172.677139	11.0
175.262466	11.0
178.252625	11.0
182.793762	11.0
188.761917	11.0
189.937607	11.0
201.083786	11.0
207.838867	11.0
227.388443	11.0
230.353745	11.0
235.20369	20.0
247.223541	11.0
251.190506	154.0
258.430786	20.0
259.704895	20.0
265.477051	11.0
275.40506	11.0
275.519775	11.0
277.776794	11.0
281.622253	11.0
284.359467	11.0
286.418396	21.0
288.687531	11.0
296.305145	11.0
304.175354	11.0
322.545349	11.0
328.871918	11.0
331.497498	11.0
335.720184	20.0
337.241364	11.0
345.657593	20.0
345.832794	11.0
349.675476	20.0
350.063263	11.0
354.56781	11.0
359.637085	11.0
365.030334	12.0
367.495087	11.0
384.955933	11.0
392.474304	11.0
398.709442	11.0
404.750366	20.0
408.211365	11.0
416.308044	120.0
417.064667	63.0
417.26355	124.0
430.452637	11.0
441.761475	11.0
451.466583	20.0
491.146545	20.0
563.510864	21.0
710.855469	20.0
727.924377	20.0
773.132446	20.0
891.932556	12.0
972.318298	11.0
997.872131	20.0
1094.156006	20.0
1115.937622	20.0
1265.129517	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220926
PEPMASS=497.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C26H34F2O5S/c1-6-34-13-20(31)26-21(32-22(2,3)33-26)11-15-16-10-18(27)17-9-14(29)7-8-23(17,4)25(16,28)19(30)12-24(15,26)5/h7-9,15-16,18-19,21,30H,6,10-13H2,1-5H3
INCHIAUX=YMUYIQMAIVCKOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220926
SCANS=9443
27.208155	122.0
43.017441	252.0
43.81221	102.0
46.994965	599.0
55.018021	235.0
69.033379	339.0
75.012482	201.0
75.025642	4633.500488
75.031776	177.499634
76.024483	90.0
77.03791	238.0
79.05172	136.0
83.085938	109.0
85.063179	116.0
89.060738	110.0
93.067268	111.0
93.070518	187.0
95.048401	155.0
99.077499	142.0
105.036072	232.0
105.068581	566.0
107.084099	102.0
108.848228	150.0
109.06395	256.0
110.10537	132.0
111.08979	113.0
113.078461	122.0
115.055489	205.0
117.074745	138.0
121.050545	110.0
121.06382	2699.415771
122.002823	109.0
123.063339	106.0
123.080765	103.0
127.074974	107.0
128.061279	125.0
129.068619	287.0
135.080994	462.0
135.089935	182.0
137.059906	145.0
137.075027	266.0
139.053528	513.0
141.05661	161.0
143.084015	201.0
145.063965	310.0
147.08075	294.0
147.092697	125.0
147.115555	222.0
149.095749	103.0
151.054428	195.0
156.05542	184.0
159.080353	566.0
161.043579	100.0
161.063507	107.0
161.133286	102.0
161.26091	106.0
163.072983	104.0
165.070068	305.0
167.090729	144.0
169.06662	248.0
171.079391	553.0
171.920517	118.0
173.098419	120.0
182.072495	79.0
185.061996	236.0
185.098572	176.0
187.076096	186.0
189.072769	144.0
195.081482	174.0
197.090469	105.0
203.086502	110.0
205.065659	213.0
205.071274	175.0
207.118729	184.0
209.096741	196.0
211.10762	102.0
213.10907	108.0
221.09256	126.0
221.099579	100.0
222.14238	101.0
223.112549	101.0
224.113052	130.0
225.082809	107.0
229.075455	101.0
231.116058	159.0
233.097885	291.0
235.111237	310.0
237.125183	451.0
241.124954	106.0
246.103668	76.0
249.122986	379.0
249.128204	342.0
251.107574	213.0
251.141373	480.1698
253.125839	203.0
253.173325	180.0
259.108368	99.0
259.114471	120.0
261.131531	466.0
262.099701	90.0
263.132965	102.0
263.143951	268.0
269.125854	114.0
271.152252	141.0
273.126953	395.42569
277.114929	119.0
277.123474	305.0
279.136261	168.0
281.133545	288.0
281.142761	111.0
285.094757	207.0
291.137909	389.0
293.134308	185.0
294.124725	112.0
296.137543	109.0
299.101776	105.0
299.147949	111.0
301.12204	187.0
304.143921	170.0
308.116058	132.0
308.173981	118.0
311.147797	168.0
313.141327	149.0
316.143372	105.0
319.134796	211.512817
334.156525	120.0
337.143311	82.0
347.183502	100.0
353.158508	110.0
375.176392	104.0
399.161163	93.0
419.167328	213.0
477.281189	103.0
864.680542	118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220927
PEPMASS=443.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC(CC(=O)O)c1ccccc1CCCCCCCCc1ccccc1
INCHI=InChI=1S/C26H34O4S/c27-25(28)18-19-31-24(20-26(29)30)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-17,24H,1-4,6,9,12,15,18-20H2,(H,27,28)(H,29,30)
INCHIAUX=QTZPRMCKSZATQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220927
SCANS=9444
55.015804	13.35269
80.947678	23.095346
95.046234	42.84404
123.040779	83.403503
137.05806	28.63522
140.981461	26.409048
151.06987	11.985497
183.065155	19.686979
193.12001	10.30657
205.119583	23.05545
235.131531	35.469509
237.109177	32.138878
251.12468	10.775603
255.120621	36.589088
309.130157	13.39264
309.164581	16.706125
311.145569	47.528316
353.192291	14.881253
357.188995	21.386665
443.258148	15.672606
445.211212	27.842363
445.242767	11.239907
445.275879	11.687932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220928
PEPMASS=280.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verubulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220928
SCANS=9445
42.037189	88.639679
56.050983	1954.110474
63.025604	155.141785
65.039764	297.604889
77.039375	1840.004517
78.033043	105.927704
79.042595	213.731644
79.05442	285.830811
80.049835	712.498962
89.037979	116.902115
90.047142	371.818573
92.025841	763.025085
92.050362	399.664154
92.05867	57.373043
94.065468	258.556549
95.049797	1283.407227
102.032814	346.071991
103.041679	554.007812
105.05825	208.978622
107.049225	367.707581
108.044724	770.426086
108.056755	161.420349
116.050392	153.328934
117.057259	1343.363281
118.052757	505.77597
122.060211	2366.118408
127.053917	142.877487
128.048553	216.328552
129.044449	1076.432617
130.040344	536.02002
130.064178	653.704712
131.060928	130.783295
132.046158	72.383865
133.052368	283.560608
133.076263	1111.768555
133.084061	49.921349
134.060043	84.282951
136.073395	322.883209
137.079834	86.060867
143.06041	7990.750977
143.087418	61.066814
147.094437	15.10599
148.075363	2204.290283
151.05423	87.026321
154.064545	705.719604
156.050369	48.552055
156.067825	1103.11499
158.083405	1534.123413
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169.076263	663.438293
170.071655	362.827057
171.092804	191.427475
172.086624	323.579437
179.060715	87.179802
181.075607	1434.320557
182.057495	73.376091
195.091171	749.204895
205.076752	460.415283
206.070496	267.466705
207.078613	1114.094482
207.090164	272.740112
208.102203	63.39156
209.070175	377.58786
211.094543	69.272392
220.098663	68.418373
221.094696	1194.909424
222.102951	3170.472656
223.085175	53.899811
224.088135	79.698608
224.094788	379.495972
225.10199	1876.854126
233.070358	104.421249
235.074539	219.955063
236.117783	1434.935791
237.100998	166.521652
239.117355	966.983887
239.130615	51.721317
248.092911	66.265999
248.119034	95.532204
250.012939	17.000175
250.097336	39736.75
250.114792	336.933594
250.12619	11.333304
250.754028	27.30834
251.418716	13.574257
251.613007	19.04516
252.4366	26.90913
263.119049	184.906387
264.113281	693.539246
265.12085	23183.923828
265.139191	140.100845
265.147034	19.614279
267.807465	50.159168
280.069977	67.426674
280.121429	57.391235
280.144958	72481.84375
280.164795	1055.120239
280.63208	77.348335
280.642151	75.658089
280.850555	24.481382
281.394836	25.131216
281.448364	19.421188
281.56076	16.388359
282.158844	129.995514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220929
PEPMASS=497.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1684574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
INCHIAUX=MOMPUOVKLQCIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220929
SCANS=9446
55.055893	528.159912
69.071198	127.021637
70.065926	741.306152
80.050209	126.516647
83.075218	304.829926
84.081207	1427.69751
96.081093	1074.625732
98.097008	23613.984375
98.107719	185.418182
98.703415	19.148533
99.092758	34.025742
111.104691	278.482574
124.11232	694.773438
126.060402	48.507008
126.117035	163.943909
126.127907	60738.484375
126.140945	596.112061
126.14698	38.567348
126.996208	14.859207
127.076431	66.164024
127.147247	29.355068
127.169807	16.173859
269.048584	75.173584
272.066864	49.560894
290.107605	441.899506
328.08725	82.691887
353.068298	204.082001
354.073181	28.881981
394.169006	52.026386
410.164185	953.044861
411.162079	34.407093
412.154907	101.711662
413.149963	34.118504
414.137939	61.906116
438.15863	3902.692139
438.184418	76.913414
439.179596	21.281305
497.230957	4856.576172
498.314514	40.022236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220930
PEPMASS=281.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=70651-76-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2
INCHI=InChI=1S/C14H24N4S/c1-5-11-13-12(17(6-2)9-15-13)7-8-18(11)14(19)16-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,19)
INCHIAUX=QUXKHZNZCYIGGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220930
SCANS=9447
39.025898	610.114014
41.040955	1031.481445
42.036781	352.47876
43.056561	993.974976
53.040405	312.35849
54.03545	785.395142
55.031555	317.832947
55.055534	233.456329
56.051098	884.680481
58.066605	3173.411621
58.075619	119.649704
59.991821	9784.222656
60.001945	34.38694
65.03981	260.171143
67.043327	255.389084
67.055153	696.04895
68.050575	5124.131836
69.070923	708.134766
70.066002	2062.084229
74.007187	1468.898682
77.038879	645.384583
79.054741	1223.650146
80.050102	2694.591064
80.610527	21.940935
81.045326	2230.012695
81.058304	3268.508057
81.07058	3391.807617
81.08152	97.867638
82.053131	3197.410645
89.018661	91.545807
91.055023	3287.491699
91.069405	87.085571
93.057404	5897.712891
93.070412	259.617157
93.076164	71.963356
94.053284	455.238556
95.061012	14681.888672
95.073074	1073.057983
96.058327	281.780121
96.081215	2500.911865
96.094788	43.932751
96.245728	50.21384
97.076736	148.847168
100.022064	103.745422
102.037048	1131.808594
103.032745	178.560043
104.049004	233.077393
106.053345	390.973694
106.065697	852.212097
107.060913	2666.769531
108.081123	9163.083984
109.076546	1800.843872
110.083878	2714.074951
111.847519	53.313644
118.065437	1137.871948
119.060677	3279.940186
119.069618	142.812485
119.090256	78.623199
120.055977	129.755554
120.081276	135.158875
121.076126	4290.875488
122.084267	10381.05957
122.08989	122.108681
122.098885	365.675842
122.789719	31.014231
123.079712	223.494934
123.091698	27143.941406
124.112793	160.189468
124.647346	17.863548
131.064178	704.038818
133.07579	2086.893066
135.091507	7258.899902
135.102798	133.454193
136.087341	353.898254
136.111938	1170.632202
145.080124	88.582458
146.09642	296.062469
147.091553	3800.278809
147.104736	142.344254
147.757141	10.940936
149.107803	4384.041504
150.102478	736.236633
151.12291	10085.116211
152.118317	633.175049
161.109161	277.248535
163.122955	18328.330078
163.138351	132.708771
164.322952	19.608967
165.076782	10.686355
180.149628	14826.624023
194.07428	293.934906
197.111816	982.753479
205.145233	1230.595093
222.106247	18715.824219
247.192047	1761.753906
281.177094	370.95517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220931
PEPMASS=305.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURONACRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
INCHI=InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)
INCHIAUX=HERUZAOANPGYSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220931
SCANS=9448
65.039856	877.587585
77.040031	233.528183
79.054665	237.253357
89.039131	155.048676
91.044189	40.271378
91.054665	15031.359375
91.067368	201.010727
91.330368	19.719227
102.032265	37.714561
103.054016	104.530632
104.051659	160.939804
105.070282	204.673889
106.066055	85.135742
115.054337	1038.232788
115.060699	73.211319
116.050705	220.323792
117.056587	233.688675
117.069679	384.345276
118.065804	90.121338
119.059944	50.258797
127.053413	333.787933
128.049194	132.638611
128.062241	1207.317993
129.069641	2254.644531
131.061295	276.523651
140.04953	85.020432
141.058105	161.465515
142.06485	475.344849
143.060349	126.815727
143.072525	601.682739
143.087265	78.682961
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152.062012	64.720421
154.06517	848.754761
155.060547	175.348709
156.081406	753.5177
157.075882	242.628632
158.082611	980.290161
159.094986	56.489754
165.069397	100.517067
166.065613	188.114151
167.059601	160.076889
167.073288	372.91391
167.085999	56.335705
168.068466	294.840973
168.081573	214.700439
169.076263	376.178864
170.094589	108.633163
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180.081467	365.696716
181.07666	1021.948608
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182.09137	66.167603
182.096863	243.755203
183.104858	276.845032
184.108368	105.683609
191.071838	38.440022
192.080719	70.610519
195.091644	6763.706055
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202.07811	46.022785
209.10675	956.425171
217.088272	294.490112
221.105545	46.078587
230.095993	65.733147
232.112152	154.788864
234.115204	62.955441
241.085022	69.658218
242.094833	264.405212
242.11058	26.15694
244.097794	337.126434
244.115616	28.394846
245.106125	140.679565
254.099365	79.608582
255.105591	79.13784
256.098053	40.14225
257.109528	174.108841
257.994995	47.339523
258.113953	290.928345
259.122986	5254.840332
259.141357	76.432503
259.155914	23.65266
268.112061	102.546181
270.127014	1431.373779
285.13089	41.115257
285.139648	214.848587
286.143738	214.186188
287.071106	56.495037
287.100372	31.432316
287.109985	60.476803
287.135925	172.296478
287.154907	94111.429688
287.175293	2161.364502
287.189789	28.147821
287.413635	64.264534
287.647675	82.049278
287.656708	117.774658
288.048248	36.665855
288.072052	20.060606
288.116302	38.795597
288.132782	18.657698
288.139771	20.611593
288.275879	43.085148
288.295441	19.687677
288.409637	26.892036
288.995148	24.057775
289.464935	20.958546
289.819305	21.541645
290.508331	31.760412
305.163788	421.993439
306.169373	67.826927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220933
PEPMASS=361.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=186452-09-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1
INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
INCHIAUX=OQAHHWOPVDDWHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220933
SCANS=9450
38.018044	107.699043
39.025433	501.438721
41.041271	1747.209351
43.056866	5764.855469
55.056351	117.547592
65.039658	95.431068
70.066154	3469.253906
71.086555	14928.416992
92.050316	1673.19104
94.065659	140.407776
116.069458	132.716507
120.080673	784.003784
138.090805	973.021484
168.138489	70.433006
235.143387	3441.90625
361.211731	2242.514404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220934
PEPMASS=483.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Hydroxystaurosporine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
INCHI=InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)
INCHIAUX=PBCZSGKMGDDXIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220934
SCANS=9451
43.019772	546.541077
56.050308	177.546982
58.030365	956.981567
71.050194	75.555298
72.044922	481.087738
72.872719	69.889526
73.053398	9488.760742
73.062935	167.031479
86.060753	80.222305
87.067978	1274.756226
88.076256	75309.9375
88.081795	66.772438
88.087387	1222.269531
88.612144	11.32818
88.693222	19.631596
89.070793	76.455994
89.169739	19.219723
115.063194	264.031281
130.086227	8376.970703
130.093506	157.044388
309.100647	160.905807
336.112213	646.960083
336.119293	22.37118
337.097656	1953.227661
354.109528	15.723066
354.123474	1846.421875
354.132172	46.151882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220935
PEPMASS=318.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indobufen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
INCHI=InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
INCHIAUX=AYDXAULLCROVIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220935
SCANS=9452
97.066414	40.027222
135.079742	31.886353
318.115295	52.913952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220936
PEPMASS=391.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1
INCHI=InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
INCHIAUX=OCJYIGYOJCODJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220936
SCANS=9453
77.038277	74.478378
91.053291	34.221699
105.070198	1174.125732
138.202667	43.139236
148.110535	28.069794
152.063324	31.484272
164.062668	108.527122
165.069687	17347.734375
165.0858	81.122772
165.092728	39.370895
165.959091	39.966461
166.019638	17.432587
166.031982	21.358629
166.077408	34225.488281
166.093445	312.700989
166.100525	40.936405
166.119675	13.865944
166.461838	12.600153
166.824875	38.901722
166.902725	14.181608
167.205887	30.820648
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183.079803	544.902039
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193.075592	495.761566
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199.031082	195.690582
200.702896	36.154686
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201.024994	97.904747
201.046417	47304.621094
201.056427	52.338646
201.063644	374.388763
201.457901	43.961754
201.467453	45.694008
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201.832581	10.654097
201.861465	16.017811
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201.983093	28.197464
202.267807	23.348427
202.324951	12.17409
202.450165	20.648249
202.628998	14.982301
203.055847	75.010506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220937
PEPMASS=407.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=176797-26-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1
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INCHIAUX=NXSXRIHXEQSYEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220937
SCANS=9454
227.089966	41.486725
290.151794	28.217442
318.137695	19.594969
318.144745	45.853386
407.17691	4424.330078
409.188904	77.773003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220938
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycorticosterone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3
INCHIAUX=VPGRYOFKCNULNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220938
SCANS=9455
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185.131531	908.47467
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187.149017	250.38739
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201.1306	133.700089
203.144547	321.437744
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207.11586	95.026382
209.132416	281.665771
211.114243	97.964821
211.147629	488.790649
213.163193	332.528412
215.139587	178.950745
217.159409	184.404587
218.160248	143.642929
221.132782	399.139984
221.155167	183.880402
225.163574	552.034851
227.144119	250.0
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229.158127	159.189102
235.172821	118.695694
239.142731	341.817963
239.177109	206.290253
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245.146057	109.537376
245.157135	99.392258
249.163971	204.242737
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252.178406	90.559372
253.197083	595.54657
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255.210358	287.929291
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269.187744	201.909271
269.196625	85.252579
271.206085	942.222534
273.187592	92.898857
277.194489	730.466675
283.204407	297.987671
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313.180511	84.440628
313.217163	2102.849854
331.224518	1623.468872
373.239685	869.050659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220939
PEPMASS=305.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diazinon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=S)(OCC)Oc1nc(C(C)C)nc(C)c1
INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220939
SCANS=9456
39.026009	302.640533
41.040974	1013.41748
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42.036522	3097.827637
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187.045837	74.295349
197.109268	216.770676
231.03598	591.306274
305.109619	773.364014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220940
PEPMASS=483.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEN91507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12
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INCHIAUX=PYUGFOWNYMLROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220940
SCANS=9457
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277.085388	671.385803
435.171021	228.19548
455.166718	82.667526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220941
PEPMASS=280.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verubulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220941
SCANS=9458
42.033901	64.350212
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281.608551	16.501234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220942
PEPMASS=483.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Hydroxystaurosporine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O
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INCHIAUX=PBCZSGKMGDDXIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220942
SCANS=9459
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336.111816	755.365051
337.096924	1587.053223
338.104797	155.827728
354.124817	2119.025391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220943
PEPMASS=497.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1684574 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)Cn1c(-c2cc(Cl)ccc2)nc2c(cc(OCCCN3CCCCC3)cc2)c1=O
INCHI=InChI=1S/C27H33ClN4O3/c1-19(2)29-25(33)18-32-26(20-8-6-9-21(28)16-20)30-24-11-10-22(17-23(24)27(32)34)35-15-7-14-31-12-4-3-5-13-31/h6,8-11,16-17,19H,3-5,7,12-15,18H2,1-2H3,(H,29,33)
INCHIAUX=MOMPUOVKLQCIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220943
SCANS=9460
55.054226	145.481186
70.065155	261.673889
83.073395	76.025665
84.080559	453.522766
96.079979	177.787476
98.096039	6391.053711
98.106224	105.769272
98.918762	17.882729
111.102608	80.393105
124.11216	118.670334
126.127487	13567.735352
126.137291	145.820206
126.143044	82.367851
290.105591	117.791862
353.070007	35.255249
353.077301	13.101699
410.160034	406.731415
437.173828	40.736053
438.15863	1000.78064
438.17926	26.090378
440.153107	304.26181
440.16153	21.887297
497.230408	1272.856323
497.237213	129.692764
499.222473	107.07753
499.249817	10.547463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220944
PEPMASS=391.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=meclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)ccc1
INCHI=InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
INCHIAUX=OCJYIGYOJCODJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220944
SCANS=9461
79.055611	55.404949
103.055336	77.670586
105.069786	1858.914551
164.062042	197.466766
165.022537	13.680407
165.06955	21590.511719
165.080109	178.938721
165.084274	62.317558
165.097809	40.163628
165.130966	74.430321
165.983322	54.555241
165.99646	44.192039
166.037155	33.606407
166.054428	62.951984
166.062653	36.51886
166.077408	45321.835938
166.092804	322.945343
166.232559	12.832175
166.323883	23.747601
166.562225	20.912329
166.682434	21.853617
166.797729	47.560036
167.026459	41.168835
167.249374	17.294594
167.401001	20.2293
168.305954	15.928288
183.080215	567.323303
189.138611	380.127655
193.076675	550.164795
199.030823	650.742737
201.003799	62.121956
201.030701	94.814613
201.036972	179.348038
201.046478	65425.351562
201.063644	549.908508
201.207245	70.687645
201.458282	41.366985
201.468491	54.136646
201.699097	16.953825
201.963531	19.078308
202.227325	15.089106
202.261658	22.675741
202.334549	14.27538
202.347534	18.721252
202.404602	38.468369
202.549896	22.477831
202.693573	18.266994
202.866791	17.224758
202.906052	15.714779
203.044006	6461.962402
203.25235	17.340891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220945
PEPMASS=305.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diazinon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=S)(OCC)Oc1nc(C(C)C)nc(C)c1
INCHI=InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
INCHIAUX=FHIVAFMUCKRCQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220945
SCANS=9462
39.023277	100.248459
41.039402	307.758392
42.033848	1237.943115
43.054134	618.947021
44.560257	19.125483
46.967819	89.061333
58.994545	678.429138
59.990021	288.98172
64.978577	874.55481
67.041267	873.682922
70.064857	4073.121094
78.940353	785.816833
80.973244	1427.009399
84.044022	7836.229004
84.884232	22.317329
87.091064	145.545273
90.994301	663.998108
93.068977	72.458282
94.065102	147.346756
96.950668	22906.652344
96.960258	61.935581
96.965469	48.988289
98.097107	166.382477
98.700073	26.586941
98.944901	392.885315
98.983467	734.964172
100.021347	11030.135742
100.029114	221.649185
101.015121	32.884991
109.004517	984.361389
114.961044	2955.658691
124.981873	1334.654053
153.015152	148.150238
153.048782	51.65155
153.102188	13361.795898
154.056824	389.98172
169.079575	21315.634766
171.073868	165.545776
181.13205	308.168274
197.109299	65.926033
231.034958	69.694527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220946
PEPMASS=281.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=70651-76-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1c2c(CCN1C(=S)NC(C)C)n(CC)cn2
INCHI=InChI=1S/C14H24N4S/c1-5-11-13-12(17(6-2)9-15-13)7-8-18(11)14(19)16-10(3)4/h9-11H,5-8H2,1-4H3,(H,16,19)
INCHIAUX=QUXKHZNZCYIGGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220946
SCANS=9463
24.311544	57.0
24.935799	121.0
32.501038	127.0
37.007828	139.0
38.849361	92.0
39.022827	77.0
39.024788	98.0
41.03801	406.0
42.03492	68.0
43.029484	98.0
43.055153	173.0
45.306862	42.0
54.035275	128.0
55.028061	133.0
56.048695	85.0
57.254459	116.0
58.064911	979.0
59.99033	2438.0
60.577782	23.0
61.011288	112.0
66.951927	54.0
67.040634	188.0
67.054779	208.0
68.04998	921.587952
68.062988	143.0
70.06385	101.0
71.253349	98.0
71.547974	150.0
72.275169	119.0
74.005219	469.0
77.038528	199.0
79.05468	336.887329
80.049149	779.0
81.043701	756.0
81.069557	584.0
81.076065	112.0
81.080315	81.0
81.136887	13.0
82.064758	71.0
82.716255	38.0
91.053947	779.0
91.058632	39.0
92.04747	93.0
92.051987	94.0
93.056435	1494.0
93.070427	138.0
94.053337	107.0
95.060425	3501.334717
95.073189	428.0
95.429184	23.0
96.180916	13.0
96.347343	144.0
98.097267	56.0
102.036774	449.0
102.835411	27.0
103.053726	66.0
103.665276	24.0
105.056343	118.0
105.883797	13.0
107.060196	646.0
107.072952	742.0
108.070328	126.794121
108.080559	2055.163818
109.076561	635.0
111.091187	968.688782
111.100349	65.0
111.148361	64.0
118.063911	200.0
119.059998	939.006958
119.085793	81.0
119.358467	22.0
119.701889	54.0
121.074425	933.0
121.087433	181.0
122.071075	101.0
122.097107	44.0
123.091652	7488.140137
123.104004	44.0
123.337624	21.0
123.845726	25.0
123.964607	34.0
124.105507	211.157394
124.96862	13.0
127.827347	153.0
131.064728	425.0
131.072388	318.0
133.061386	83.0
133.07428	905.0
135.005157	104.0
135.091614	1917.0
135.253448	43.0
136.05101	53.0
136.087692	126.0
136.11058	344.0
136.480026	35.0
141.309067	106.0
146.094864	67.0
147.081772	89.0
147.091492	522.0
147.493484	98.0
149.108765	1057.0
149.123627	189.0
150.093216	111.0
150.175964	12.0
151.110901	95.0
151.12291	2376.867676
151.139862	43.0
151.161102	21.0
152.115311	190.0
152.79332	40.0
153.306274	23.0
161.093704	93.0
161.10965	89.0
163.103348	74.0
163.123016	5380.0
163.133438	172.0
165.165817	27.0
180.149414	4423.0
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185.229126	115.0
194.074097	171.0
197.111481	184.0
205.144501	439.507172
207.158081	74.0
222.063019	104.0
222.10672	6610.0
222.126221	89.0
223.14093	74.0
223.288773	12.0
223.981644	22.0
247.19194	320.746979
249.327347	43.0
281.178192	413.950012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220947
PEPMASS=305.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURONACRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
INCHI=InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)
INCHIAUX=HERUZAOANPGYSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220947
SCANS=9464
39.02198	94.471825
65.038277	386.201263
77.038536	89.903725
79.053818	79.065704
89.038765	46.788902
91.054077	7799.731445
91.065498	59.353676
103.053726	32.899387
104.049179	441.627441
105.032822	18.60709
105.067749	16.801481
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106.06488	77.321899
115.055061	538.153381
116.050522	51.541527
117.058929	63.995586
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118.051132	22.671093
127.054276	179.081924
128.046875	99.548248
128.061935	454.62085
129.069702	1207.310547
130.063873	373.263824
140.052094	68.775955
141.069489	96.097107
142.066803	128.859131
143.072342	107.6987
144.068253	174.550919
144.081161	60.647911
153.07106	59.857738
154.065231	343.12323
155.057251	103.995102
155.090042	48.015053
156.079742	496.681061
166.064117	222.727127
167.072556	382.670319
168.06778	100.691811
170.096375	65.555664
171.092453	25.59474
172.100174	62.155277
179.069458	64.66169
180.082672	187.830231
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184.112656	129.80809
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194.081512	85.631508
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220.09938	21.017193
230.096313	65.523674
242.096451	133.99704
243.102875	53.964024
244.098724	94.293594
245.106308	56.708645
255.105972	89.715866
258.115112	302.980225
259.123016	3733.936035
260.121582	281.104431
270.118042	84.316849
270.127869	921.961121
270.416992	12.010322
271.115814	133.065567
271.16452	77.264832
285.138885	168.689819
286.142273	52.947968
286.150787	83.893715
286.965088	74.057571
287.082947	58.689346
287.127533	120.229874
287.154724	66614.09375
287.174927	1196.258423
287.308838	25.212257
287.40564	11.084281
287.44455	25.219826
287.569641	34.593315
287.657227	57.067371
288.042358	21.588652
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288.343353	27.571243
288.352386	30.893839
288.363312	42.023197
288.391815	43.003723
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288.755585	33.508987
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289.239777	14.247489
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289.474792	19.917482
289.654358	17.00386
290.449036	13.693869
305.164551	187.098419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220949
PEPMASS=361.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=186452-09-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1
INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
INCHIAUX=OQAHHWOPVDDWHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220949
SCANS=9466
39.022926	257.420349
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43.054237	4210.77002
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70.065186	2560.617432
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120.081169	887.602417
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235.144089	2340.136719
235.160599	76.355881
236.09697	33.497009
361.212982	2074.554443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220950
PEPMASS=407.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=176797-26-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CC2CCCCC2N1C(=O)C1CC1c1ccccc1)N1CCSC1
INCHI=InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2
INCHIAUX=NXSXRIHXEQSYEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220950
SCANS=9467
318.143311	96.098122
407.175842	4553.562012
407.200256	56.596279
408.284485	13.575698
409.168243	127.129219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220951
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycorticosterone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3
INCHIAUX=VPGRYOFKCNULNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220951
SCANS=9468
39.022957	189.783356
41.039047	281.245697
43.017925	1912.744141
53.038681	428.722687
55.017735	714.962585
55.054565	451.230621
57.032955	69.160446
57.069214	57.980854
67.054253	1249.00354
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71.048752	62.785152
77.038399	975.478455
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81.032234	74.718964
81.069267	3679.638184
81.079544	107.691841
83.049019	1422.666992
87.043823	191.224274
91.054062	1366.641602
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94.041771	108.302177
95.049889	79.028168
95.085152	1124.043213
97.064377	23341.345703
97.076118	130.333115
101.022629	157.940262
101.057899	152.322525
103.05471	133.413422
105.069626	1313.648682
107.048538	357.313538
107.085411	1276.751587
109.064415	24696.033203
109.072655	180.951096
109.077667	82.573006
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111.078796	226.353455
115.05407	149.214966
117.069046	420.047455
119.085281	1053.768921
121.064056	544.496826
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373.242645	263.235382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220952
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016220952
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SCANS=9469
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400.182495	87.238197
428.180786	100.897812
435.170013	1002.210632
455.178314	235.338776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220953
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PJHKBYALYHRYSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220953
SCANS=9470
55.053497	17.680944
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431.357849	30.073877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220954
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PBCZSGKMGDDXIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220954
SCANS=9471
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354.123566	673.044617
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394.123566	52.805904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MOMPUOVKLQCIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220955
SCANS=9472
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438.158905	1083.789551
497.231903	1447.569336
498.244354	23.686674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220956
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OCJYIGYOJCODJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220956
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220957
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220957
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220958
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=PJHKBYALYHRYSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016220958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220958
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016220959
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156.072052	21.283022
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178.131012	55.495583
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194.074478	348.336884
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205.144638	933.166321
222.106293	11397.998047
222.126495	43.709858
223.544418	18.877039
224.102325	26.521654
224.116058	50.773903
247.191528	780.798523
247.207382	15.956841
281.182068	179.364288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220960
PEPMASS=305.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SURONACRINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
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INCHIAUX=HERUZAOANPGYSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220960
SCANS=9477
65.03849	340.073181
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260.133514	67.125618
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271.134216	122.245651
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284.127228	16.530588
285.139343	79.180084
286.142365	58.877811
286.151154	77.042595
286.955597	21.620943
287.041351	45.974323
287.057312	27.088936
287.123322	117.109863
287.136566	22.686396
287.154694	63106.890625
287.174072	1019.400024
287.21875	20.815504
287.429382	11.489251
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288.023468	29.89732
288.108521	27.902081
288.147247	17.269396
288.259155	20.941191
288.298096	17.275276
288.367615	25.948814
288.426117	37.146412
288.474121	18.553659
288.540222	15.150126
288.823669	31.793785
288.831696	13.884251
288.94989	27.019411
289.028107	29.170353
289.612732	18.107752
305.164276	330.596771
490.364105	17.641975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220962
PEPMASS=280.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verubulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1
INCHI=InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
INCHIAUX=SNHCRNMVYDHVDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220962
SCANS=9479
53.039753	82.432617
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233.07103	63.969059
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236.117325	619.749268
236.129562	46.167309
237.101913	89.676376
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248.094269	88.679062
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250.097427	20836.955078
250.114594	145.244873
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265.107117	93.005829
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279.991638	13.392988
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280.143982	38107.582031
280.1633	263.935791
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281.722015	14.667204
281.928864	42.678486
281.990326	16.322336
282.218964	20.491173
282.639069	12.444359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220964
PEPMASS=361.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=186452-09-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cnccc1
INCHI=InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3
INCHIAUX=OQAHHWOPVDDWHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220964
SCANS=9481
38.015949	113.625565
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180.095322	34.987198
234.133102	104.555618
235.144028	4617.685059
333.215118	346.181488
361.212677	2876.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220965
PEPMASS=373.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycorticosterone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3
INCHIAUX=VPGRYOFKCNULNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220965
SCANS=9482
37.009808	51.876129
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355.227356	121.953423
373.236633	136.031494
373.248108	111.66452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220966
PEPMASS=483.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEN91507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2n[nH]nn2)oc2c(C=Cc3ccc(OCCCCc4ccc(F)cc4)cc3)cccc12
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INCHIAUX=PYUGFOWNYMLROI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220966
SCANS=9483
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435.144623	82.0
435.170258	399.0
443.367218	11.0
457.174286	92.0
459.396729	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220967
PEPMASS=372.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=602306-29-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C
INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220967
SCANS=9484
43.05368	135.471619
67.041649	119.036842
80.039513	32.57481
83.059891	411.210724
83.075371	84.240227
91.040413	190.229889
93.043823	165.619736
94.052788	1580.563599
107.059845	3119.096191
108.043663	568.912231
108.055222	3610.606934
109.064034	153.002899
117.057442	845.780273
118.05201	1392.646118
120.053978	131.639664
121.063072	593.930664
130.063232	200.138535
133.062378	355.738342
134.070663	31491.9375
134.084183	185.193802
135.056778	84.833458
144.068634	909.750854
147.066238	155.851883
148.075165	306.607758
159.066193	949.456421
160.071487	411.925446
162.067291	68.675751
169.061829	709.855469
170.070923	561.49585
174.078369	382.924072
182.070099	329.054504
209.082291	1678.324097
209.095169	287.248322
210.103485	1010.439026
223.05217	429.19516
223.096893	610.671265
224.107315	126.127029
250.108932	18178.429688
250.117966	179.009552
250.127197	112.815041
251.116608	42717.980469
251.136459	193.442856
251.269699	12.342669
262.061127	75.036842
266.100586	147.832703
278.140045	318.034576
293.1633	743.49054
329.817688	14.407518
330.07312	123.646156
330.102539	213207.6875
330.123718	17206.449219
330.259247	126.100945
330.640564	748.124451
331.360352	46.425941
331.391785	17.240976
331.617706	36.648384
332.137848	74.80545
333.594116	13.14812
357.123383	141.332336
372.148743	4277.909668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220968
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARETHOXYCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1
INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3
INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220968
SCANS=9485
34.070728	31.814545
42.033173	244.519821
44.048866	3995.957764
44.055397	56.548893
57.337234	22.430277
58.065506	46.762409
65.037781	3376.767578
65.043465	39.342018
70.064445	188.124878
72.080193	4991.362305
72.088364	102.866318
72.35482	11.225025
93.03299	4409.138672
93.042015	99.156021
93.0494	92.77047
100.104408	21.976885
100.111816	8942.277344
100.120659	92.041245
100.127129	34.823589
101.007729	12.922256
101.119186	42.227592
111.043411	684.024048
111.053635	31.451807
120.983971	38.435474
121.007553	52.881844
121.028152	22737.828125
121.03994	1800.023071
121.115486	23.58534
121.406479	13.166536
121.902199	14.968266
137.060822	91.242775
149.059448	6554.467773
149.068253	49.268837
149.073792	82.645004
150.133194	12.576974
165.054733	2235.595459
193.085892	4753.25
193.09996	38.756538
194.095169	23.46034
266.177673	20.880602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220969
PEPMASS=275.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indolophenanthridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3
INCHIAUX=WRNKIDLXXXIELU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220969
SCANS=9486
42.033566	117.374016
44.049122	122.276848
77.036423	223.941559
79.05555	92.381386
91.053284	530.8927
103.05368	286.165009
105.069099	859.572754
106.064148	76.312279
115.054169	692.26532
116.048553	178.032394
117.067566	129.332047
127.054977	78.2444
128.049423	110.682579
128.06105	145.789368
129.06871	318.661377
130.065094	1196.716919
132.079178	117.971527
142.063583	101.587067
142.076981	72.468239
144.080887	943.381714
154.065369	279.967773
156.080902	58.533268
158.096542	173.14444
165.072266	54.456745
166.065964	42.783962
167.083633	51.547405
168.080215	158.887482
169.074493	293.430603
170.08313	806.672241
178.079605	45.904003
183.092331	116.774536
189.068329	49.0784
190.078049	152.063278
191.082367	153.619888
192.095367	48.04068
202.076477	773.55072
204.080307	475.580963
204.089844	61.771507
207.113739	64.221428
215.085648	777.191772
217.088654	861.876953
217.100967	1306.295898
219.105255	1252.425537
227.086075	156.999847
229.087112	172.988251
229.100082	97.840454
232.112305	1272.668945
234.127823	7790.579102
242.097748	348.72937
243.102539	824.781433
244.102493	153.428604
244.111938	7792.287598
244.13118	73.681854
246.144318	43.093224
248.139984	95.019157
259.123474	189.363098
260.150635	19.480688
273.140198	183.800537
275.154114	3140.119385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220970
PEPMASS=504.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB 268091 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H45NO4S/c1-6-26(4)17-22(34-23(32)18-35-28-11-14-30(15-12-28)16-13-28)27(5)19(2)7-9-29(20(3)25(26)33)10-8-21(31)24(27)29/h6,19-20,22,24-25,33H,1,7-18H2,2-5H3
INCHIAUX=YCLRVZOPBZJOCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220970
SCANS=9487
42.033291	106.958961
53.03812	62.407326
55.052975	73.132431
67.052773	43.806454
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82.064484	270.693939
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86.021858	37.221561
88.020966	62.769276
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100.021759	220.641266
100.075256	64.870003
104.015266	72.615067
105.069405	74.094055
107.087891	56.632256
110.096001	450.620789
115.045143	600.257141
119.085884	25.619671
121.101921	65.534561
128.052643	74.450485
133.102127	18.1821
137.132706	68.674957
143.076645	1835.138306
144.090134	92.871773
144.097153	45.019234
145.072433	37.403439
147.117508	73.830879
161.127792	60.114803
189.126038	20.14164
201.87764	31.031813
202.010315	25.19665
202.034866	15.089869
202.089844	70361.867188
202.107132	716.682312
202.119705	13.763191
202.210602	26.183104
202.502625	86.664429
202.511566	81.377907
202.825424	34.091888
202.913406	13.77915
202.933075	17.670103
202.96553	16.711569
203.015884	33.55373
203.040802	22.628374
203.177139	18.085825
203.281281	42.007744
203.291718	10.84002
203.341339	22.739553
203.45311	15.917981
203.472198	10.595299
203.499268	31.068949
203.540329	25.787817
203.709747	10.971176
204.01445	25.226654
204.085419	1263.784058
204.091858	151.653702
504.314819	16406.619141
504.344543	127.491051
504.360199	24.844822
505.343597	45.559288
506.313416	370.522369
506.354004	30.643383
506.793152	31.308533
507.480316	12.774476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220971
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zotepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
INCHIAUX=HDOZVRUNCMBHFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220971
SCANS=9488
42.033134	2404.253662
42.039787	136.771667
42.455074	17.257637
44.048859	5978.78418
44.057274	49.02449
56.048973	1562.893799
56.055836	84.848518
57.056709	2530.317871
61.780399	89.637344
70.032196	38.791882
70.064568	8615.802734
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72.06752	147.905777
72.080383	88130.164062
72.090546	1651.317505
72.20472	24.478895
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72.332336	194.78891
72.490601	16.033215
72.502403	28.392702
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72.675125	26.467821
72.690971	53.831573
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72.70578	15.944483
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72.907394	51.698887
73.077026	217.593857
73.676331	25.053135
77.793015	16.73888
199.034851	69.114525
231.007324	39.718498
258.997223	190.539795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220972
PEPMASS=382.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=celecoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
INCHI=InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
INCHIAUX=RZEKVGVHFLEQIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220972
SCANS=9489
50.014297	81.255653
63.023003	108.218384
64.966965	68.721741
65.037628	414.24646
75.022438	1736.551025
79.979263	988.954468
86.005676	153.159744
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103.052963	154.263596
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125.018318	120.415398
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133.045212	189.033295
134.040039	279.231812
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142.042236	88.28894
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184.037598	231.778976
193.090012	149.937393
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233.10762	240.266342
236.080994	55.189068
254.07692	150.929443
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261.082947	153.39006
262.09256	251.290176
275.077881	468.279755
281.088959	664.714294
282.09668	975.414978
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300.087677	3530.971436
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311.069153	61.336895
317.084045	461.228302
329.155273	55.299629
342.068512	824.210754
362.077057	11834.833008
382.083313	17404.511719
382.106079	214.240997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220973
PEPMASS=429.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lotrafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O
INCHI=InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)
INCHIAUX=PYZOVVQJTLOHDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220973
SCANS=9490
42.033566	66.918594
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56.049297	300.359436
68.047752	56.355907
81.07032	92.087379
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104.048691	288.733337
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243.076614	17974.181641
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244.129715	32.904728
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261.015472	92.302383
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262.052368	55.350704
262.127777	18.989471
262.136383	53.622925
262.24884	21.042728
262.269989	10.983333
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262.55603	22.949883
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262.616211	14.237083
262.685669	25.659815
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263.103119	56.528191
300.20874	27.119595
341.233124	295.305115
369.231354	289.060791
370.236755	62.757164
398.210419	48.467728
429.25177	294.991699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220975
PEPMASS=277.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droxicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1
INCHI=InChI=1S/C16H24N2O2/c1-12-6-5-7-13(2)15(12)17-16(20)14-8-3-4-9-18(14)10-11-19/h5-7,14,19H,3-4,8-11H2,1-2H3,(H,17,20)
INCHIAUX=NVASAXNGHUPVJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220975
SCANS=9492
42.033443	1151.787109
45.026897	85.265808
45.032917	8607.347656
45.040588	248.040771
45.532776	57.081944
54.033272	90.163475
55.053501	2457.290039
56.048786	15908.889648
56.0574	148.325714
56.634178	24.469219
57.068741	479.224213
58.061996	128.694672
60.043602	104.408073
61.710178	82.060318
67.040405	114.224213
67.053673	1616.442993
68.048302	343.181793
68.057602	115.469215
69.056854	343.752502
69.068909	518.427185
70.064568	425.894348
72.043716	668.200928
72.079903	1004.732666
72.089088	79.020386
74.059303	1174.067749
75.063782	133.613144
80.048759	336.161835
82.0644	4426.931641
84.080536	62641.484375
84.090935	792.133972
84.135986	46.693428
84.15522	43.755821
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84.352654	167.754166
84.587128	42.959236
84.704269	53.060734
84.746048	17.612312
85.064018	253.896011
93.069031	321.629791
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95.072784	348.243774
96.080513	205.264145
97.088104	1268.525757
98.095573	289.26416
99.100311	104.326538
100.075317	41164.957031
100.095001	69.430107
105.069572	610.049805
106.065231	222.65184
106.072678	159.958405
107.072105	1344.095337
107.086731	84.877289
108.080139	372.527466
110.095825	8496.982422
110.105247	85.247032
111.078674	43.980446
122.096291	384.15976
123.080154	464.158936
126.090912	1569.901245
127.940056	156.611069
127.985474	99.020798
128.044632	96.448425
128.068298	131.101089
128.093903	291.041168
128.107285	334064.75
128.120239	13712.396484
128.278198	16.73461
128.427322	112.917641
128.434845	1035.605713
128.441925	1143.624878
128.70369	66.816139
128.714127	50.509983
128.736191	19.428453
128.748627	52.856907
128.761429	27.63311
128.773819	51.06115
128.843338	46.204243
128.890594	71.428864
128.89679	20.101913
128.913467	18.40807
128.950287	10.326539
128.962189	16.73461
129.00322	38.856907
129.075684	37.326538
129.094223	29.959234
129.101379	348.301636
129.156067	25.306156
129.195633	58.713814
129.286438	32.775375
129.347321	38.898087
129.359619	30.530367
129.556641	79.122711
129.606293	34.224213
129.819443	32.06115
130.106232	45.061562
130.228653	25.775789
132.078171	363.230194
132.092133	84.510399
150.090912	1602.156372
151.094681	219.549515
277.191315	448.054016
278.195343	98.531197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220976
PEPMASS=369.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193551-21-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
INCHI=InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
INCHIAUX=ZQUSFAUAYSEREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220976
SCANS=9493
42.032875	507.472931
53.038486	36.20808
56.048923	126.537888
66.040169	38.96806
78.031807	68.353241
79.053261	218.466202
80.048409	191.242584
81.044731	151.919205
81.06871	1122.812866
81.075119	73.444344
84.04361	465.294159
93.04496	41.176964
95.059021	121.105911
109.038979	587.474976
118.039467	44.182518
122.071564	93.784203
124.055801	138.748596
132.055603	81.370552
133.044052	919.295044
134.037827	77.459908
135.044083	64.16127
147.058609	88.631546
150.066467	726.97522
160.055573	1129.950195
172.054825	86.277412
174.072052	36.168762
175.061951	76.239944
178.06279	42.158581
185.050003	68.89267
187.058792	38.758553
187.06723	1493.150757
188.062378	175.262405
189.046722	21.317509
199.065186	261.074249
212.064117	32.290119
215.061066	58.658279
228.09201	409.131195
230.073181	674.978638
239.073425	57.203442
240.057358	93.608391
244.088486	46.537113
251.092651	28.423752
271.086884	110.377365
271.098907	15954.505859
271.117584	173.534058
271.851135	43.672207
272.091553	101.729263
272.373077	13.08133
272.885345	14.349786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220977
PEPMASS=279.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triprolidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3
INCHIAUX=CBEQULMOCCWAQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220977
SCANS=9494
50.013187	75.481544
51.021427	122.217796
53.038525	277.673706
65.037979	1770.641479
72.080116	139.680176
77.038116	611.844543
78.033051	2215.174316
79.041283	502.819061
79.053024	590.936279
80.04895	839.371887
84.079346	92.458099
89.03833	855.534119
91.053795	1247.760742
92.048523	3511.173584
93.010849	79.235435
93.056618	6177.642578
94.053108	51.337246
94.066734	44.594067
96.044319	102.792267
103.054474	309.740021
105.069511	6157.089844
106.06308	130.655502
110.060806	272.314148
115.041252	256.45578
115.053902	3559.933594
116.038666	61.08522
116.049408	2922.279541
117.056984	7819.681641
117.069603	65.942139
118.053902	118.440147
127.053459	192.15654
128.061646	1006.046021
128.077881	57.982452
129.069458	2387.13501
134.057571	149.714951
141.069031	268.493408
142.07373	127.29554
145.065018	29.916973
152.061859	86.160721
153.067169	347.560455
155.059845	215.133865
165.070236	1878.762329
165.080536	102.921333
166.062698	106.738571
167.072708	5868.731934
168.068939	149.423599
178.064056	166.942276
179.083664	252.188629
179.093246	96.608711
180.080856	2488.170166
181.088303	2973.013916
181.102264	353.827118
182.0961	152.526962
189.070999	141.184967
191.0728	400.623474
191.08609	287.798645
192.080673	9164.811523
192.095428	98.772316
192.109573	83.7034
193.088608	52342.96875
193.105072	404.2612
193.113144	57.458633
193.258255	29.460442
193.820175	19.417601
194.001633	23.925453
194.008957	22.251696
194.017044	26.243769
194.106964	114.418236
194.948578	30.572666
204.085098	95.068535
205.088745	224.642426
206.096893	2639.038574
207.127029	28.165886
207.909866	10.222497
208.064346	23.088612
208.075562	164.73674
208.112793	115700.9375
208.13002	2924.353027
208.531784	183.818085
208.540894	149.406097
208.80899	38.443317
208.836075	30.868437
208.864365	17.079412
208.925797	30.219603
209.039642	17.464607
209.082687	26.657074
209.227234	13.492571
209.234192	34.36462
209.263153	63.042694
209.338455	38.483349
209.412369	34.65971
209.507431	11.247678
209.516129	14.574326
209.63475	15.490765
209.690506	16.829247
209.822433	11.430118
209.864944	16.504793
210.2771	33.023373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220978
PEPMASS=302.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALE-0540 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220978
SCANS=9495
42.033871	123.309555
45.032188	208.823349
77.033203	22.881718
114.045418	201.114807
125.038513	106.182335
126.046127	1349.136963
127.042274	209.745407
127.055496	127.751976
137.09549	98.37928
138.045105	197.773743
139.041473	734.203003
142.064194	19.51877
151.041153	4415.743652
151.052017	61.665028
153.032776	304.461639
153.045715	62.99987
153.056961	1335.463501
154.041306	832.96167
154.052917	267.144775
155.050354	102.19381
165.056564	38.556618
167.036163	796.006653
168.044373	925.718994
169.029037	18.441563
169.044464	41.435429
171.040009	40.467312
179.036728	3960.93042
180.070602	51.081532
182.036636	1082.594971
182.04892	253.437546
183.045746	165.539703
183.063782	58.489651
185.04808	121.489319
196.039062	793.467041
197.037094	43.731888
197.046906	8400.976562
197.0616	70.274551
200.034485	605.885376
200.049637	102.108734
210.042297	842.112244
212.05777	2136.842285
213.041504	229.398132
220.06337	466.095184
225.029465	3769.926025
226.040451	72.53714
228.029861	248.238403
238.074005	877.089966
238.086761	89.430565
242.035217	73.602493
243.040039	6748.399902
243.054688	60.553814
243.100464	36.991844
243.125656	31.416126
256.0354	2240.399902
258.05072	3093.958008
284.066895	1229.069824
302.080872	52.816441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220979
PEPMASS=324.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALE-0540 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220979
SCANS=9496
34.206566	11.0
43.016808	111.0
46.846043	11.0
67.268646	11.0
79.020729	114.0
89.038307	122.0
91.929115	11.0
96.206291	11.0
98.986717	62.0
103.005142	76.0
146.100098	123.0
308.077606	11.0
445.532532	11.0
468.347137	11.0
529.934753	11.0
533.266296	11.0
664.37439	11.0
851.174805	11.0
880.903198	11.0
891.563782	11.0
984.846619	12.0
1043.116943	11.0
1124.553711	11.0
1197.153198	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220980
PEPMASS=474.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220980
SCANS=9497
198.074432	60.113575
474.142883	725.099548
476.139069	140.959274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220981
PEPMASS=452.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220981
SCANS=9498
42.033352	92.639618
43.016808	22.853222
51.022339	46.195484
56.048866	278.31839
68.049156	45.519192
69.043915	961.241516
70.026505	91.837914
70.064598	1107.868042
78.032791	1000.734009
78.038376	69.836807
83.059586	36.672024
93.043304	136.316544
94.03907	2785.622803
94.053917	56.344486
98.059937	82.334419
103.027611	144.595825
104.036819	45.628574
105.044579	2007.310669
105.058434	36.298309
110.060402	38.241131
117.0438	264.26181
120.054268	37.056751
121.039276	43.427456
123.053802	70.864174
129.044739	189.876755
129.056427	24.376104
130.039505	1062.704712
135.055527	111.702049
135.064728	76.699371
139.037857	34.234837
142.020142	16.810183
144.055481	1306.003296
147.065964	81.277176
148.050064	215.081909
148.075302	167.323166
149.082428	412.118835
149.09108	70.271637
156.055862	784.08075
157.049026	80.717339
157.073593	24.609867
160.077469	45.179543
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162.091431	92.472878
163.096191	33.553864
168.020248	221.060669
169.046417	76.246361
170.039185	117.490036
170.071777	221.948502
171.034393	40.665588
171.066605	9999.539062
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198.096939	214.972061
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199.012283	13.260536
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199.258698	16.821444
199.334412	12.024915
200.077103	19.63736
200.811493	14.128001
204.125031	30.836718
210.068771	23.383589
211.065872	106.508537
212.048126	352.560394
212.090576	144.125198
213.101334	137.445892
223.061981	51.23457
224.070969	191.108749
224.093582	112.885574
225.077576	380.391113
226.072342	5780.06543
227.093918	1701.95752
228.089111	201.128922
229.085358	23.095821
232.039352	53.467567
237.078751	189.278809
239.094482	1673.581665
240.087021	67.666176
240.103317	18.706347
249.081421	58.191174
252.066101	76.571022
267.089172	95.630325
269.114471	783.154907
303.071136	40.82008
409.115997	150.244049
434.14682	128.017761
435.156952	53.132042
450.142365	209.219437
452.159912	20859.222656
452.188721	33.793377
452.986664	12.213411
453.187592	77.838783
454.190125	111.218361
454.39447	10.074632
454.560089	16.66188
454.997314	23.70344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220983
PEPMASS=405.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VX-702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1
INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220983
SCANS=9500
118.084763	89.147842
128.02977	100.135651
140.029846	98.496254
140.049881	120.042946
141.016708	43.747246
151.038849	68.216072
163.034103	98.613129
185.049026	154.009995
190.046982	618.699768
190.055542	77.347061
191.042435	39.587875
213.042496	36.09248
233.05307	178.24086
234.033936	81.813683
251.063049	172.584808
319.085297	51.311016
342.084778	1133.632202
343.099945	55.857544
345.063263	397.038025
345.072357	39.128033
362.090302	2925.643799
362.112885	65.254539
388.07074	570.250671
405.099121	161.256317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220984
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylbenzhydramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-3-20(4-2)15-16-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=YJBNEIXMFLQJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220984
SCANS=9501
55.053646	34.231499
141.069946	67.543259
152.062149	522.502502
152.073853	51.653393
165.069107	462.211945
166.06955	58.804863
167.085678	1794.974854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220985
PEPMASS=423.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0873 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O
INCHI=InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
INCHIAUX=JJWKQXNHYDJXKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220985
SCANS=9502
39.022423	26.817587
41.038883	120.171806
63.02179	56.684765
78.033325	108.35273
90.033745	100.770966
121.100822	26.493017
139.054214	346.331848
144.454147	21.156023
145.03949	139.816345
173.033554	46.527325
177.056427	222.992798
178.058334	42.19622
220.060791	46.74894
242.080811	59.584538
253.077621	54.829788
254.079971	30.724066
255.090027	23.623768
266.083984	65.077187
267.093811	275.27121
278.068176	11.581063
281.096039	81.836044
282.102875	71.107529
292.079224	70.023544
292.087921	629.668213
292.097412	45.048084
293.09491	2017.156372
293.111053	77.403107
310.09848	95.655357
311.10083	41.000916
320.081482	167.751358
321.087921	505.447052
321.100189	74.792686
322.096436	1481.476685
322.113464	14.158494
322.119659	24.202171
323.10498	53.986446
338.081268	74.354774
338.094086	356.174225
338.101074	86.280708
347.092255	118.918617
348.073059	137.124969
348.081299	153.381607
348.098175	82.763802
348.112854	53.834938
349.084747	6021.708008
349.105652	227.898865
349.111237	127.31649
350.112823	44.324165
352.10672	31.151564
365.099731	53.083885
365.104614	307.725128
365.929199	27.863852
366.025208	17.329124
366.087738	46448.128906
366.110992	471.684753
366.339172	18.621145
366.943237	11.292884
367.053253	16.75564
367.073669	50.210056
367.107391	38.976856
367.269135	17.766483
367.363495	11.198674
367.462616	33.404102
367.614594	14.770247
367.950958	17.948589
368.101898	21.827595
368.134613	20.03413
368.218018	12.149315
368.49939	14.849195
384.074097	42.093952
384.098083	4827.508789
384.132233	41.261662
384.162842	42.823734
386.108276	31.429754
387.124603	30.803701
388.134735	41.621822
389.137909	50.720909
405.133698	566.715698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220986
PEPMASS=357.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118288-67-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1
INCHI=InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2
INCHIAUX=WHMCSFWQVGJBGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220986
SCANS=9503
32.972729	66.613281
43.017429	40.187141
51.021732	157.021591
53.002213	170.976242
53.038563	177.388641
75.02179	83.971939
77.038582	71.291992
79.017609	1238.785156
80.908188	15.285581
90.032539	163.223358
95.086525	81.815849
98.999084	1018.56897
99.078308	67.633408
102.046974	98.281151
109.011581	299.368591
110.999397	744.160828
112.995041	95.362328
115.053993	902.047729
115.061058	93.138252
116.050438	85.778717
124.021423	219.007065
126.0093	1017.483093
126.99366	62.004704
127.051422	95.523415
127.056732	61.703934
128.007355	146.253952
128.025314	38.359257
130.065048	328.217163
134.007492	106.369141
135.02652	60.471081
136.019379	144.181778
137.001984	107.202011
138.0103	738.477173
139.053436	116.074196
140.025131	57.278324
140.044586	89.845703
141.056198	86.197021
142.065399	144.486435
143.073898	354.751373
146.006714	108.726761
146.019669	220.867508
147.025574	546.809448
150.005051	50.365093
151.018051	65.888062
152.048874	140.317261
153.057922	339.624512
154.004196	173.490524
154.064301	614.211914
155.075912	24.842155
160.020523	188.628235
160.030228	123.954185
162.037018	400.608093
164.027008	113.305099
169.051331	187.719635
171.026932	228.710709
172.01915	71.978493
172.033279	1158.464233
173.029663	605.58136
174.036102	607.079834
177.030518	83.31028
186.037552	2240.609619
187.033249	44.913555
188.017517	344.961029
188.022263	189.225647
200.028885	146.512589
201.04895	132.732285
202.031342	320.837799
214.033051	678.731384
229.041458	117.955696
234.030594	78.543846
249.06871	67.389015
252.035873	93.428436
270.013336	59.296291
273.021057	91.696419
277.079498	15.995477
279.067535	463.094238
283.014709	25.384604
287.00592	94.369606
303.052734	51.937885
303.060974	174.692993
307.061676	2513.339844
308.075531	35.465187
309.076508	387.223969
311.040741	899.676453
313.017822	322.90094
325.018524	1927.025757
339.033417	589.17511
339.046478	23.450769
340.028137	24.845942
340.042816	16785.935547
340.063263	65.271858
341.033752	150.576691
341.066071	11.287292
342.026001	113.04747
342.047943	31.598049
357.045685	1300.147339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220987
PEPMASS=415.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-911543 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C
INCHI=InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
INCHIAUX=JCINBYQJBYJGDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220987
SCANS=9504
55.053356	291.9776
83.085327	107.718674
97.100578	240.913574
125.095238	135.988953
171.101044	77.252052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220988
PEPMASS=455.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-911543 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(c(Nc4nn(C)c(C)c4)nc21)ncn3C
INCHI=InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
INCHIAUX=JCINBYQJBYJGDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220988
SCANS=9505
28.261894	11.0
28.81567	11.0
29.483881	11.0
44.12611	11.0
65.599342	14.0
67.753868	11.0
95.083466	138.0
97.064728	102.0
101.060127	94.0
101.895515	11.0
107.085632	112.0
111.043381	66.0
123.08075	117.0
135.081284	108.0
153.053162	84.0
193.080322	93.0
197.079315	96.0
247.016205	11.0
248.380661	11.0
261.187744	78.0
273.129272	97.0
320.34906	11.0
383.16449	76.0
395.207733	85.0
419.20343	78.0
456.67395	13.0
462.424591	11.0
468.63269	11.0
491.132538	11.0
558.704407	11.0
713.20459	11.0
742.970703	11.0
969.899841	11.0
1049.477783	11.0
1067.957397	11.0
1113.960327	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220989
PEPMASS=435.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209410-46-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220989
SCANS=9506
32.410049	24.944952
101.00956	35.644073
101.019119	12172.458008
101.028694	280.672028
101.58654	14.734188
101.852112	21.572536
144.788956	57.190453
144.976898	124.895615
144.991577	45840.097656
145.004883	259.440887
145.086212	11.419106
145.16568	10.497663
145.664246	14.275565
145.863037	80.633171
145.878067	27.57691
146.309006	11.263568
146.987122	692.848083
208.973328	41.951145
235.989594	58.77985
252.023376	68.977203
256.027618	1318.592773
264.993195	70.66256
266.990448	48.06562
266.998138	36.751434
286.992828	217.670273
290.995758	109.389832
292.996033	68.473557
382.979614	74.291054
408.979492	592.44928
410.973175	132.478073
415.982635	140.837418
417.986115	105.231613
435.200165	31.370512
435.987549	3511.842285
436.01947	86.701508
438.003693	29.841063
438.02478	42.027157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220991
PEPMASS=468.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220991
SCANS=9508
119.084526	250.489655
269.119659	62.356445
308.123077	157.423309
309.105988	202.440735
468.169434	108.925514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220992
PEPMASS=446.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220992
SCANS=9509
55.016632	133.163605
65.03743	277.652466
67.053635	713.177063
77.037521	808.827026
79.053032	76.365295
91.053528	2087.279053
91.059715	145.51004
93.032234	456.792175
93.068764	189.990982
95.048584	474.872375
104.061417	187.381348
108.019493	1030.223022
115.053696	160.045456
117.069199	1727.232422
119.072639	96.124146
119.085129	15130.614258
119.095146	108.052177
121.038422	99.936531
123.04335	3356.966309
123.055992	74.944572
124.082405	41.116848
131.085419	97.354805
132.079483	549.674622
133.100952	1095.051758
134.478928	24.785505
137.020752	74.02005
141.054489	422.640259
151.038589	14274.90332
151.050156	1095.672729
151.098892	22.108492
165.067276	45.323242
209.098389	99.844604
269.117523	15089.456055
269.130981	55.443394
269.137878	87.457176
271.11618	54.076473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016220993
PEPMASS=534.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Celivarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1
INCHI=InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
INCHIAUX=ZCENNVQCOZQSGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016220993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016220993
SCANS=9510
39.022041	1505.659058
39.026089	296.343842
41.037926	3590.886719
43.01741	544.902222
43.053848	835.421814
44.048866	9566.886719
55.05368	459.619568
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016220995
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220996
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016220996
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016220997
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220998
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016220999
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PUBMED=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016221000
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55.054604	501.422028
56.04995	4526.377441
56.058865	108.812737
67.05526	496.206238
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72.081474	438.167419
74.060867	282.121735
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80.050201	193.722504
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83.065872	78.915779
84.081047	17879.564453
84.089943	189.003677
84.871712	12.595529
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95.072693	94.389687
96.080139	120.018776
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100.075829	12382.765625
100.08844	38.169987
100.222771	34.661114
105.070061	143.680145
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107.072968	325.530334
108.080719	129.993423
110.097	2537.625
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122.099594	67.129799
126.091301	539.66864
128.085831	93.630295
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128.107086	85745.117188
128.120712	887.511719
128.215286	29.850168
128.43544	99.244461
128.597321	26.454378
128.74501	10.789166
128.76149	19.967289
128.945862	33.450867
129.103455	40.754814
129.279373	62.409733
129.406143	24.654682
130.573883	24.245365
132.081192	172.513916
150.091339	563.259644
277.192993	165.972122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221001
PEPMASS=369.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193551-21-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZQUSFAUAYSEREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221001
SCANS=9518
39.023579	99.077301
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178.065201	360.575409
179.06543	74.423126
186.057999	124.286407
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187.080673	70.251015
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202.077881	551.790588
211.06839	52.005062
212.064362	148.789597
214.075668	98.018166
217.077728	46.225636
228.093582	1387.641846
230.072723	2736.203369
239.074219	123.361893
240.0569	238.442657
241.061813	80.00499
242.069443	139.345337
243.10527	198.993393
244.087769	229.992722
255.072632	70.201241
271.013641	121.050819
271.100098	78405.015625
271.111542	37.14093
271.119354	864.012878
271.249512	63.250103
271.577789	80.362442
271.588043	65.888405
271.952576	42.89315
272.216553	10.031218
273.011414	30.17592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221002
PEPMASS=279.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triprolidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3
INCHIAUX=CBEQULMOCCWAQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221002
SCANS=9519
39.023579	59.30151
51.023315	174.716995
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77.040321	139.32988
78.0345	1202.356689
79.041885	328.977142
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80.04937	569.445984
84.080956	128.861298
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91.053986	511.642517
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103.054176	196.455032
105.069908	2762.76709
105.081169	31.169256
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115.05471	1840.017212
116.049622	1374.328979
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152.061356	223.831543
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154.077835	73.826759
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165.06958	915.798401
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191.071609	54.955017
191.081116	80.50705
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192.091599	111.158066
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193.113968	95.164352
194.07283	20.417978
194.108047	71.201363
194.570251	39.884083
206.096252	1024.952881
207.0495	60.262508
207.104156	2425.646729
207.115768	95.651985
207.988602	33.468666
207.994019	28.023088
208.070068	44.188599
208.087692	42.397209
208.112198	60322.464844
208.130341	581.830261
208.152588	38.028358
208.530334	40.708485
208.54071	34.409092
208.82074	15.555274
208.826126	25.915516
208.841995	17.30838
208.971268	19.068579
209.004196	36.877144
209.064728	33.225796
209.216385	36.646404
209.330307	12.991842
209.401489	37.234581
209.45108	12.524527
209.508606	18.801998
209.583908	18.465929
209.728958	22.179367
210.627914	22.434616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221003
PEPMASS=302.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALE-0540 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221003
SCANS=9520
45.034222	153.705582
151.042236	411.633972
153.035492	104.712502
153.05986	88.37001
154.053116	72.966682
167.036942	152.641006
179.036057	335.958862
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196.0392	172.65213
197.047394	1002.377197
200.037186	112.20533
212.058228	478.085052
225.029007	649.368896
226.026535	85.814346
238.067749	75.893745
238.075531	181.178986
243.039703	1266.613647
256.034058	429.672272
258.052155	221.352844
284.067841	203.532547
284.074738	79.947655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221004
PEPMASS=324.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALE-0540 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221004
SCANS=9521
81.066864	132.0
88.93763	103.0
149.887878	11.0
279.092682	55.0
650.017822	11.0
789.166016	11.0
836.218567	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221005
PEPMASS=452.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221005
SCANS=9522
43.043079	38.511578
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130.040222	963.11908
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255.097656	245.900116
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283.130615	44.351017
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452.159546	15296.041016
452.17746	147.900146
453.197968	42.935593
453.43634	22.040071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221006
PEPMASS=474.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
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INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221006
SCANS=9523
80.947929	94.041138
198.076279	275.237122
474.120178	65.591026
474.143066	776.229858
476.13797	44.053833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221007
PEPMASS=405.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VX-702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1
INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221007
SCANS=9524
128.029221	48.818146
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363.104004	37.012249
368.063202	53.21011
388.070038	476.73349
405.098419	76.410568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221008
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylbenzhydramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-3-20(4-2)15-16-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=YJBNEIXMFLQJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221008
SCANS=9525
65.039658	23.74469
102.048279	55.139389
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127.055206	62.414158
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169.063019	122.999908
170.808762	11.988506
173.112076	15.933805
179.06012	161.481323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221009
PEPMASS=423.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0873 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O
INCHI=InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
INCHIAUX=JJWKQXNHYDJXKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221009
SCANS=9526
140.048431	100.0
293.091522	135.0
336.111542	22.0
348.073486	93.0
349.085114	102.0
357.136169	11.0
365.098907	45.0
366.088837	571.0
384.09906	52.0
385.101898	156.0
644.04126	11.0
936.043884	11.0
939.410583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221010
PEPMASS=357.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118288-67-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1
INCHI=InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2
INCHIAUX=WHMCSFWQVGJBGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221010
SCANS=9527
41.03907	15.625339
51.023232	164.209167
53.038635	208.689026
79.018562	507.77652
81.035255	40.989197
98.998566	250.538086
103.056473	106.84478
109.009712	102.762253
110.999733	227.165787
115.054489	393.572723
116.050133	175.597214
124.022881	72.907051
126.010498	635.228516
128.050537	72.246147
134.005493	95.669998
138.011154	312.806396
139.005569	264.528046
139.05278	40.792038
140.049057	68.758797
142.065552	224.78688
147.025757	394.739288
149.022827	117.036446
149.027695	80.713303
154.065552	229.667221
160.02095	149.826309
162.037491	97.465958
164.029144	81.56723
169.052139	44.560989
169.0746	70.615799
170.059357	144.197311
171.023682	136.587082
172.034256	531.591187
185.03035	109.964439
186.037415	748.060852
201.023117	81.789383
201.046356	40.981628
214.032059	381.813751
238.055618	67.494812
252.033539	48.591022
279.068298	213.109863
307.063324	896.444763
308.0737	21.769114
309.076691	133.390823
311.038574	670.971069
313.013702	120.844017
313.040222	55.398914
325.019989	1089.111328
339.036133	430.052734
340.030151	86.946564
340.043365	7198.272949
340.94577	33.022568
342.051331	35.459984
357.048248	384.697205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221011
PEPMASS=435.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209410-46-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221011
SCANS=9528
86.899521	75.0
91.757545	85.0
101.019356	3380.0
101.064705	20.0
102.781898	33.0
140.422287	73.0
144.991852	15168.442383
146.150406	22.0
146.98703	184.0
147.011795	24.0
147.276611	23.0
177.99939	126.0
229.021011	78.0
235.986725	156.0
256.018616	156.0
256.030518	107.0
264.99646	74.0
265.01181	63.0
286.992493	183.0
289.996857	33.0
290.995331	54.0
291.998199	86.0
310.029694	99.0
406.964294	90.0
409.983002	104.0
415.983429	110.0
417.971832	103.0
435.988983	750.772705
437.972198	94.0
437.986084	474.308929
474.415649	47.0
959.309326	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221012
PEPMASS=517.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-96795Y159D [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1
INCHI=InChI=1S/C26H28O7S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=PGZGQQFVPOZCAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221012
SCANS=9529
46.996567	90.0
53.04084	135.0
61.012032	122.0
77.038666	650.0
77.044029	138.0
79.055183	252.0
91.054245	1533.259888
91.422356	111.0
93.070587	1814.0
93.084724	115.0
94.207901	72.0
102.455742	27.0
103.054115	824.0
105.070206	778.0
106.052559	11.0
106.076828	117.0
107.048592	1609.0
107.057724	148.0
107.184517	93.0
107.19915	11.0
107.938683	20.0
108.91011	77.0
109.028152	122.0
109.042908	30.0
115.05397	126.0
117.069588	1646.077148
117.081039	11.0
119.049591	229.0
121.064507	13994.0
121.073174	420.937134
121.078865	162.062866
121.088005	88.0
121.266083	25.0
121.506607	50.0
122.127182	13.0
122.841583	27.0
127.022995	102.0
127.053772	202.0
129.070068	581.395569
131.048645	1095.0
131.054947	103.0
131.085266	2271.65625
131.094498	80.0
131.099899	59.0
131.858063	44.0
131.937439	20.0
132.065552	116.0
133.163406	39.0
143.086899	381.0
144.057968	99.0
145.063263	834.0
146.070145	306.346649
149.04303	31.0
151.021912	183.0
153.038498	120.0
155.061905	95.0
155.085754	1185.005981
155.097107	28.0
156.084488	71.0
157.496536	11.0
161.042419	118.0
163.057159	595.0
164.905975	48.0
164.95842	59.0
165.036758	7095.0
165.053238	129.0
165.073425	80.0
165.093597	21.0
165.543915	75.0
165.984741	11.0
166.03331	63.0
166.43222	35.0
171.081879	87.0
174.050751	91.0
175.069595	71.0
177.099503	93.0
179.053146	534.0
189.072693	1733.0
189.088165	47.0
190.839386	25.0
191.070557	191.0
194.066193	108.0
201.021637	83.0
202.074051	68.0
205.101593	89.0
207.078964	55.0
209.097626	109.0
217.096558	121.0
220.09024	292.0
221.130142	68.0
223.1147	243.0
237.132431	115.0
249.128479	3117.272217
249.153778	106.0
250.506714	20.0
250.80014	11.0
251.148468	91.0
252.858841	12.0
266.107239	103.0
283.103088	11.0
283.114929	1269.422119
305.088379	59.0
319.099274	93.0
337.105682	104.0
359.157318	92.0
363.073059	125.0
377.085632	82.0
435.218842	53.0
437.138275	155.0
625.840942	95.0
661.504272	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221013
PEPMASS=446.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221013
SCANS=9530
55.01815	104.194702
65.039139	160.292191
67.05471	271.990753
77.03904	237.667648
79.054947	94.920876
80.024498	46.712666
91.054382	974.232422
93.034531	115.408157
95.049706	339.257172
95.087105	50.571777
103.053535	95.648712
105.037407	37.768688
105.07132	152.660339
108.020821	383.790955
115.052979	42.869408
117.069809	815.835388
119.085968	6946.266602
119.093758	102.642395
119.098305	68.015945
119.88269	10.758296
120.207466	22.179235
123.043991	1951.465942
131.085663	102.533821
132.081207	228.611923
133.100937	329.837646
136.016724	99.574127
141.053284	102.909546
151.038818	7105.722656
151.051224	491.365387
152.644348	13.158282
181.098419	62.24316
269.060669	66.476845
269.107422	56.152397
269.117126	12370.625977
269.137085	58.710701
275.161682	44.133831
447.273621	50.631744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221014
PEPMASS=468.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221014
SCANS=9531
97.064644	150.0
119.0849	385.0
133.098633	129.0
151.04187	84.0
269.115875	148.0
308.128479	203.0
309.109253	304.0
433.23877	77.0
468.179413	49.0
469.179077	171.0
614.510132	11.0
1194.064697	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221015
PEPMASS=534.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Celivarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1
INCHI=InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
INCHIAUX=ZCENNVQCOZQSGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221015
SCANS=9532
37.007622	118.54097
39.023392	429.550659
39.026077	106.73539
41.03968	881.713745
43.055138	163.512787
44.050278	2509.515137
56.050415	615.044617
57.070309	3840.989746
58.065941	775.787354
72.081337	1500.205322
74.097343	1978.887573
77.038513	113.72364
81.072014	156.245819
84.079292	301.45874
86.096626	6646.001465
91.054581	2261.071289
98.096115	389.163879
100.112282	2239.129883
103.052765	44.529224
104.063744	77.093689
105.033516	542.105408
105.070465	631.747131
112.110809	219.421448
114.13063	135.248169
115.054016	1464.943604
117.070732	806.634094
119.049316	1381.165039
119.058708	130.339508
119.086105	256.52951
126.128891	396.864319
128.144028	913.428467
130.159027	4434.339844
131.04921	484.92038
131.062302	99.355949
131.086411	616.553894
142.159576	1378.804565
143.049606	593.037903
145.028458	140.447281
145.052948	137.063141
145.064865	14767.180664
145.076569	413.260712
155.085373	102.46138
158.061661	81.26931
159.0439	956.463623
160.085175	96.365341
175.038559	757.531494
175.074707	154.31395
185.061584	90.911011
187.038437	412.887238
201.091888	879.551819
203.033722	2875.325684
221.094055	93.009399
229.087936	612.776123
245.081635	3070.206787
249.095078	168.604111
277.087646	113.018791
320.137238	130.662842
335.129608	106.3489
363.159576	2567.349609
405.20459	248.791489
418.236267	4473.081543
432.257141	75.00705
436.248779	3130.655273
460.287994	87.442589
474.299805	2405.49585
478.296936	568.794128
491.946075	91.18502
492.251068	154.262268
492.311554	55818.472656
492.338776	673.199402
492.564423	20.908665
492.969788	26.548018
493.986053	28.91571
494.549805	10.545668
533.346313	92.627609
533.948914	71.9953
534.188477	53.629955
534.357788	49125.5625
534.384827	453.515411
534.482239	22.177975
535.317688	55.740086
536.208313	34.27401
536.781494	42.091335
536.878052	35.548016
537.127197	19.185022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221016
PEPMASS=429.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lotrafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(ccc(C(=O)N3CCC(C4CCNCC4)CC3)c2)NC(CC(=O)O)C1=O
INCHI=InChI=1S/C23H32N4O4/c1-26-14-18-12-17(2-3-19(18)25-20(23(26)31)13-21(28)29)22(30)27-10-6-16(7-11-27)15-4-8-24-9-5-15/h2-3,12,15-16,20,24-25H,4-11,13-14H2,1H3,(H,28,29)
INCHIAUX=PYZOVVQJTLOHDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221016
SCANS=9533
77.03759	62.089645
91.053497	88.310089
104.050415	172.399734
117.055847	202.119522
118.064789	89.250328
130.065598	409.34964
132.044434	4444.843262
134.062241	232.138138
144.04509	164.328705
145.074539	1257.833008
158.059738	797.115356
169.167206	89.349937
171.085739	199.148087
173.070831	10051.110352
173.084061	143.62883
189.102448	186.458191
199.085846	231.488068
201.065674	12547.239258
202.052032	320.817535
217.097061	160.698547
243.076157	13303.25293
243.102448	116.797966
261.039917	61.779552
261.087036	67547.648438
261.106995	657.720459
261.556122	14.300132
262.831085	28.01992
263.495941	10.669987
341.231262	248.206543
369.228241	457.748169
393.171661	10.330013
429.24765	90.190567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221017
PEPMASS=372.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=602306-29-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(-c2nc(Nc3ccc(S(C)(=O)=O)cc3)ncc2)n1C(C)C
INCHI=InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
INCHIAUX=WJRRGYBTGDJBFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221017
SCANS=9534
41.038612	77.266823
43.054314	105.402138
66.033936	270.652924
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78.98391	71.088875
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106.065605	72.676987
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108.055351	2470.695312
116.051163	87.588448
117.057922	457.775116
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118.061958	96.961823
119.047188	101.822861
130.06636	178.911575
131.048492	63.394146
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132.055939	501.961304
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208.083405	23.806332
209.08223	376.279449
210.088028	116.920662
210.102997	543.132385
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223.053421	269.802124
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224.097137	53.559795
224.107468	64.100723
233.084274	110.213303
235.097656	108.809799
236.093964	161.924576
250.108765	8359.18457
250.123322	186.573074
251.116409	15183.243164
251.132492	71.352333
252.449081	21.539801
253.586975	30.769911
262.064392	44.982269
266.10434	100.396721
292.156677	42.72596
293.165833	461.935699
329.284943	27.102564
329.913727	43.121059
329.983093	66.246742
330.003876	46.384361
330.080505	54.913544
330.102478	97851.203125
330.123749	3395.587891
330.470428	21.032871
330.640564	235.683777
330.950684	24.223175
331.042755	30.226339
331.256134	29.040443
331.520996	50.637939
331.531982	44.01469
331.782898	28.420498
331.857452	34.657017
331.871002	23.249403
331.934021	27.547466
332.075775	66.357704
332.628265	23.611986
333.257721	22.83145
372.147644	1717.696655
373.126892	39.633915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221018
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARETHOXYCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1
INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3
INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221018
SCANS=9535
37.008526	98.26812
38.016521	85.147659
39.023121	83.600395
42.033535	170.621567
44.049603	5156.724609
65.038315	4735.862793
65.047508	82.671501
67.301109	36.11824
70.064285	344.952911
72.080627	6099.900879
72.091278	132.273804
77.039597	58.271595
85.089447	81.274757
93.032997	5799.941406
93.040855	77.661057
100.098061	92.857437
100.111786	11162.357422
100.873535	27.411325
111.043274	795.355042
121.019119	58.420486
121.028015	32074.498047
121.040199	2390.170654
121.046341	12.625848
121.735413	31.679722
121.955841	26.448315
149.059174	8230.232422
149.071732	167.554901
150.438522	26.882084
165.054642	4088.133301
165.066193	70.705986
193.085541	7282.915527
194.341827	29.637058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221019
PEPMASS=275.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indolophenanthridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2ccccc2C2c3c4c(c[nH]c4ccc3)CC21
INCHI=InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3
INCHIAUX=WRNKIDLXXXIELU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221019
SCANS=9536
77.038712	105.350624
91.055382	141.678894
101.026695	43.93322
103.05471	76.663292
105.07016	377.77713
115.053558	331.421478
128.049637	83.766243
129.070038	134.937225
130.065414	317.569946
132.081329	126.527901
144.080109	278.741089
169.078308	63.27393
170.083191	295.440857
183.091568	124.661613
192.090759	39.040562
202.070038	137.993362
202.079285	394.990967
204.080429	109.050598
215.083786	218.296448
215.090012	81.385223
217.091614	187.180939
217.101425	255.201157
218.09758	272.059204
230.093521	83.252083
232.111908	792.736572
234.128265	1845.420288
243.104858	465.019623
244.11351	2820.08667
246.126389	476.126404
259.124786	56.572269
260.134033	186.128174
275.155121	789.461548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221020
PEPMASS=504.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB 268091 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC23CCN(CC2)CC3)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H45NO4S/c1-6-26(4)17-22(34-23(32)18-35-28-11-14-30(15-12-28)16-13-28)27(5)19(2)7-9-29(20(3)25(26)33)10-8-21(31)24(27)29/h6,19-20,22,24-25,33H,1,7-18H2,2-5H3
INCHIAUX=YCLRVZOPBZJOCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221020
SCANS=9537
24.185928	80.358948
24.790117	27.448351
42.033981	201.541183
43.01783	118.009933
69.068062	89.8321
71.469398	52.511253
81.070412	176.48204
82.064743	363.37796
83.085243	52.456497
93.065338	68.262161
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100.020081	140.125824
107.086807	104.314125
109.103462	66.892609
110.095596	254.740921
115.045914	252.048218
119.083031	84.741104
131.083954	85.640808
133.10025	51.0453
143.075699	1173.974243
163.111771	147.738708
175.145889	36.190731
201.66983	27.828316
202.045517	91.000473
202.076202	34.559044
202.089371	41252.371094
202.103043	34.272865
202.106918	369.697937
202.128769	19.563519
202.222961	14.949
202.291718	15.819669
202.501801	38.821205
202.511581	67.362244
202.94989	12.053701
203.164734	17.072367
203.179932	18.962015
203.21698	24.136562
203.228165	13.149782
203.479721	25.571295
203.656097	23.118073
204.0858	837.842407
204.104614	58.181057
204.143829	11.707432
204.234634	10.137392
504.314636	10429.839844
504.332916	33.843513
504.342102	100.096458
504.372314	30.126678
504.389954	55.688801
504.482758	18.334995
505.338715	120.350349
507.357269	17.373125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221021
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zotepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC1=Cc2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
INCHIAUX=HDOZVRUNCMBHFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221021
SCANS=9538
25.66988	20.694899
42.033817	1457.62854
44.049534	2701.70752
45.057354	374.090454
48.629074	12.899484
54.327225	27.810637
56.049438	915.791992
56.057606	55.131786
56.340542	21.807585
57.056915	1225.137207
57.065582	50.082508
60.060406	34.409512
60.229195	32.104572
70.064667	3977.05542
70.07515	59.569828
72.041969	40.59425
72.052185	59.991673
72.060593	21.047375
72.070145	54.477631
72.080521	39544.910156
72.086449	27.820704
72.090385	477.76474
72.327713	60.69915
72.3339	38.111668
72.442055	12.147527
72.618469	19.509489
72.626831	35.154026
72.639786	18.525085
72.728951	26.171543
72.737213	10.747581
72.755142	12.782344
72.764008	27.863697
72.784332	44.001434
72.901299	13.584504
73.275055	17.885864
91.054497	29.347454
152.062622	25.653667
928.209351	23.172342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221022
PEPMASS=277.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droxicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2CCCCN2CCO)c(C)ccc1
INCHI=InChI=1S/C16H24N2O2/c1-12-6-5-7-13(2)15(12)17-16(20)14-8-3-4-9-18(14)10-11-19/h5-7,14,19H,3-4,8-11H2,1-2H3,(H,17,20)
INCHIAUX=NVASAXNGHUPVJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221022
SCANS=9539
42.033066	536.125916
43.016869	128.997406
45.033459	2954.193848
54.033916	99.302742
55.054356	707.693115
56.049187	5240.963379
57.069706	226.208389
67.041229	143.294968
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69.056519	290.747559
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72.080269	363.518921
74.061295	535.698303
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82.065407	2039.022461
84.080322	20273.853516
84.090813	270.51004
97.087364	483.521027
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100.075226	15059.709961
100.087357	156.341614
105.070793	505.978485
106.065895	93.858994
107.072334	259.927429
108.081116	243.837189
108.086067	78.434456
110.095718	3151.000977
122.093636	161.104721
123.080811	172.65213
126.091438	393.505951
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128.106781	102909.90625
128.120102	1115.471191
128.191162	87.297562
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128.441956	52.020733
128.770447	15.994817
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132.079758	204.328659
150.092728	453.249908
277.192596	79.289787
771.823547	10.428202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221023
PEPMASS=369.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=193551-21-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
INCHI=InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3
INCHIAUX=ZQUSFAUAYSEREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221023
SCANS=9540
23.416952	47.594738
25.327766	43.739719
39.023418	64.249969
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78.033409	98.633713
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187.077026	71.943176
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202.092468	63.869987
212.061523	179.603134
213.047745	50.291542
214.075653	136.996872
226.074432	33.040165
227.061798	65.039856
227.090088	41.849789
228.093445	1844.809204
230.072372	2775.552979
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241.058365	59.512405
242.074066	147.415863
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271.075012	74.271088
271.099274	69092.164062
271.11911	1062.456665
271.172363	28.370615
271.197906	32.598721
271.577057	40.968784
271.587494	67.732414
272.08847	176.084671
272.467987	35.66008
273.099274	65.281891
369.172333	206.790176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221024
PEPMASS=279.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triprolidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
INCHI=InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3
INCHIAUX=CBEQULMOCCWAQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221024
SCANS=9541
51.02256	346.774872
65.038048	448.415924
67.630211	28.792145
78.032982	940.965759
79.053146	254.473511
84.080048	100.644966
89.037888	669.68042
91.052177	255.367599
92.049149	1579.487183
92.058434	235.879501
93.056664	2628.881104
103.054047	295.933105
105.06958	2585.873779
115.054909	1199.64563
116.04882	1086.495239
117.056862	2275.429199
128.061844	433.545746
129.069366	1317.04126
130.064163	146.084427
141.068832	150.14888
165.069275	636.565186
167.073257	1993.046143
178.075546	65.522057
179.083801	110.081329
180.078491	564.233032
181.087875	860.579041
181.102997	79.681847
190.079498	78.591591
191.070984	237.956787
191.084229	132.111557
192.0802	2617.678711
193.014832	14.573127
193.088364	19894.6875
193.097763	122.558113
193.109299	145.906113
194.083374	186.965378
206.097061	539.738831
207.104111	2152.907959
208.036697	41.576782
208.086853	123.889717
208.10112	260.358307
208.112381	53985.769531
208.125153	88.061012
208.130661	379.314728
208.333496	10.951735
209.328201	16.249977
209.3927	15.614509
209.780121	32.662365
210.13118	64.851654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221025
PEPMASS=302.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ALE-0540 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
INCHI=InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2
INCHIAUX=SURCGQGDUADKBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221025
SCANS=9542
139.040024	21.567976
151.039993	136.02684
153.05658	101.842186
154.040802	40.329468
167.035568	64.851952
179.03598	72.741051
179.040497	43.660873
182.03479	74.642487
197.048477	518.914246
200.038101	79.370346
210.041122	58.209873
212.057999	113.447762
214.045624	33.797348
221.059906	13.450838
225.028275	231.662994
243.032852	57.627087
243.041183	329.95282
256.035645	138.915695
258.052277	146.214233
284.064362	79.699379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221026
PEPMASS=474.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221026
SCANS=9543
23.946003	20.0
25.641241	20.0
30.220968	11.0
36.656376	12.0
37.790897	11.0
43.449127	11.0
44.72134	11.0
49.05209	11.0
52.484943	11.0
53.711796	11.0
80.946762	77.0
92.321281	11.0
95.339592	11.0
121.10244	82.0
125.075218	11.0
126.590378	11.0
135.309586	20.0
136.969879	124.0
142.633545	11.0
151.152954	11.0
154.531494	11.0
163.53862	11.0
174.108154	11.0
176.854462	11.0
198.074951	81.0
199.053177	90.0
208.573059	11.0
225.422302	11.0
255.339859	12.0
256.787506	11.0
262.038971	11.0
263.169006	11.0
271.519958	11.0
286.408112	20.0
291.620026	20.0
304.54834	11.0
307.71402	11.0
316.973633	11.0
370.971893	11.0
373.11673	11.0
418.840363	11.0
430.126923	11.0
432.044373	11.0
432.11618	11.0
441.893646	11.0
441.946472	11.0
449.706451	11.0
465.266357	11.0
468.986786	11.0
472.407898	23.0
473.183136	27.0
474.0513	51.0
474.11145	89.514084
474.142303	1206.214233
475.166748	64.0
475.687286	38.0
476.136993	1050.64856
477.456512	52.0
489.157959	12.0
497.992859	11.0
500.055878	11.0
503.207703	11.0
506.14328	11.0
506.680511	20.0
528.72113	11.0
532.889648	11.0
578.357117	11.0
591.835876	11.0
594.069336	11.0
658.234375	11.0
668.476624	11.0
696.026733	11.0
713.387512	11.0
714.629761	11.0
718.043091	11.0
779.715149	20.0
791.212402	11.0
821.070679	11.0
847.782898	11.0
848.36377	98.0
895.03186	11.0
925.050659	11.0
991.869019	20.0
1011.073975	11.0
1100.629395	11.0
1126.393433	11.0
1146.172607	11.0
1159.589844	11.0
1216.010254	11.0
1264.885132	11.0
1270.723389	11.0
1288.927979	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221027
PEPMASS=452.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCX354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cl)ccc(N2CCN(C(=O)Cn3nc(-c4ncc[nH]4)c4c3nccc4)CC2)c1
INCHI=InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
INCHIAUX=ZIMLRKWQDLVPEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221027
SCANS=9544
56.049171	97.002739
69.044807	459.461823
70.065094	674.666992
78.033852	845.556152
94.03965	1717.018311
94.051476	63.20446
98.06218	47.003307
103.029198	148.74292
105.044891	1372.327026
116.051338	131.826553
117.045021	253.798233
123.056145	44.87706
130.040253	830.897949
134.067596	62.080639
144.056076	611.315002
149.082932	282.649963
154.003387	144.25
156.055862	285.477264
157.934982	63.540367
162.092148	39.097576
168.020767	158.680054
170.035339	257.27652
170.073624	229.924393
171.066254	5878.629883
172.061569	27.280493
174.091583	46.953117
184.048782	94.206329
184.054199	76.29995
186.050507	59.289417
196.051636	303.180115
198.048431	62.092747
198.077133	22918.396484
198.092209	120.62664
198.887024	21.465872
199.07074	215.381287
199.441147	26.661652
200.12352	23.319138
211.06192	27.065868
212.046432	158.990723
212.094055	131.098129
223.06424	68.632797
225.079102	219.778244
226.073166	3473.276855
226.082504	16.322842
227.094864	921.548035
227.905106	22.49773
228.095551	128.644287
232.118469	56.490536
237.079117	21.457975
239.094009	1267.755737
240.092163	19.519754
241.089813	128.283524
252.066833	34.275314
269.114807	618.091797
270.109283	31.574677
343.835846	25.836771
409.119019	166.773926
450.145477	47.105167
452.140717	195.13179
452.15976	14419.31543
452.185364	24.093233
452.224609	14.696247
452.394196	15.752504
453.197052	44.278999
453.2117	13.864573
454.000397	11.828143
454.185822	48.04892
455.121246	10.199096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221028
PEPMASS=405.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VX-702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(-c2c(F)cc(F)cc2)nc(N(C(N)=O)c2c(F)cccc2F)cc1
INCHI=InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
INCHIAUX=FYSRKRZDBHOFAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221028
SCANS=9545
140.043686	40.302086
151.034439	117.382767
158.038498	184.89183
163.03241	128.459198
170.038818	33.987354
185.05098	68.394981
190.045929	792.616272
191.043274	61.586601
205.057693	47.065639
233.051025	281.134918
251.064041	319.978577
319.087158	46.24905
342.084198	988.612854
345.052094	81.18074
345.066895	434.301208
362.090729	2994.020996
362.106628	61.986084
362.12149	46.564857
368.07135	60.221546
388.070465	661.344727
405.099274	67.956429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221029
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylbenzhydramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-3-20(4-2)15-16-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=YJBNEIXMFLQJPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221029
SCANS=9546
26.31365	11.0
27.335297	11.0
27.476717	11.0
28.577551	11.0
32.466354	11.0
34.059589	65.0
36.375446	11.0
37.21381	11.0
38.868259	149.0
39.972675	11.0
40.947712	11.0
41.124786	13.0
42.669983	11.0
43.060734	107.0
44.902176	20.0
47.976746	98.0
48.202202	11.0
48.512379	11.0
55.171925	11.0
55.578651	20.0
55.831852	90.0
60.854889	11.0
61.690887	11.0
65.037437	127.0
69.912056	11.0
72.081009	132.0
73.70755	11.0
74.101807	11.0
77.188843	11.0
78.224442	11.0
81.627876	11.0
87.208847	11.0
89.434677	11.0
91.32196	11.0
94.427773	11.0
97.641388	20.0
115.052811	71.0
116.106445	80.0
116.494316	68.0
117.025513	114.0
118.715324	89.0
127.05732	76.0
127.858788	21.0
128.061966	1087.0
128.598648	20.0
141.068146	361.0
141.099579	11.0
146.873779	11.0
149.496887	11.0
151.056122	331.0
152.050247	77.0
152.061752	9178.149414
152.070145	187.1586
152.077362	23.0
152.083176	72.0
152.162598	40.0
152.226532	81.0
153.679459	58.0
153.827469	52.0
155.278214	24.0
155.705154	56.0
157.221802	11.0
164.238312	11.0
165.069672	8559.210938
165.08075	120.0
166.354507	48.0
166.65242	31.0
166.662552	20.0
166.67067	29.0
166.966827	36.0
167.085083	19706.990234
167.091827	380.010162
167.100357	318.0
167.106903	72.0
167.620956	11.0
167.877274	31.0
167.985138	29.0
168.186722	13.0
168.38028	37.0
168.629013	38.0
168.753448	41.0
169.174011	25.0
171.013428	11.0
171.276428	15.0
176.595566	11.0
178.579727	11.0
182.751129	11.0
191.907944	11.0
200.309357	11.0
216.569046	11.0
218.682114	11.0
243.552994	11.0
243.739304	11.0
243.935501	11.0
280.358887	11.0
296.543457	20.0
311.017914	18.0
345.973206	20.0
779.592346	20.0
799.912842	20.0
1012.572754	20.0
1096.251709	20.0
1274.129761	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221030
PEPMASS=423.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0873 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)c1cn(-c2cccc(C#Cc3c[n+]([O-])ccc3)c2)c2c(cccn2)c1=O
INCHI=InChI=1S/C25H18N4O3/c30-23-21-7-2-12-26-24(21)29(16-22(23)25(31)27-19-10-11-19)20-6-1-4-17(14-20)8-9-18-5-3-13-28(32)15-18/h1-7,12-16,19H,10-11H2,(H,27,31)
INCHIAUX=JJWKQXNHYDJXKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221030
SCANS=9547
90.033463	57.345402
116.050117	66.861763
139.05484	48.114094
145.038177	128.859238
151.055908	76.187103
166.067368	63.027893
174.034744	88.706688
177.055344	59.704456
178.061386	56.745659
212.046143	14.590146
240.080002	42.093704
266.084167	95.302422
282.10498	58.260773
292.08606	387.908783
293.095001	1317.679932
294.108917	116.612297
294.148529	34.544762
320.079956	158.571548
321.088623	340.551453
321.098633	58.589684
322.098877	922.821167
323.087891	95.38562
337.084198	69.38839
338.09079	259.528534
338.107422	72.124222
347.094666	62.874172
348.075684	289.599976
349.084808	4177.756836
349.108063	181.470779
350.094879	102.793251
350.318268	18.461189
365.10199	373.983673
366.069824	225.626633
366.087189	28716.576172
366.111389	192.654404
367.015778	29.880901
367.32962	20.0914
367.35672	15.487242
367.368774	12.17467
368.293518	21.646006
368.447266	14.349439
368.695374	14.752085
384.097412	3234.684082
388.131256	31.322578
405.132324	444.377563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221031
PEPMASS=357.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118288-67-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc2CC[S+]([O-])c3ccccc3-c2nn1-c1ccc(Cl)cc1
INCHI=InChI=1S/C18H13ClN2O2S/c19-13-5-7-14(8-6-13)21-17(22)11-12-9-10-24(23)16-4-2-1-3-15(16)18(12)20-21/h1-8,11H,9-10H2
INCHIAUX=WHMCSFWQVGJBGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221031
SCANS=9548
51.022705	84.544151
75.023285	54.928497
79.017746	204.536774
90.030754	23.533321
98.998802	148.184769
109.009178	87.829857
110.999023	184.447388
111.015205	36.274353
115.053764	287.193695
115.06308	57.701763
121.009964	67.795929
126.010056	197.339691
126.993599	63.174141
128.062988	104.946678
134.020187	36.796143
138.011292	179.817993
139.005402	117.650612
139.05394	119.160934
142.065262	245.028748
153.057144	128.388809
159.023956	91.25927
162.036591	35.046749
170.061752	83.214729
172.03363	365.867584
174.035782	270.447479
184.022705	82.002716
186.037079	750.914795
188.01564	84.876045
188.02359	27.208426
188.031494	36.123215
200.029221	90.094002
201.050247	52.237988
202.029556	76.445419
206.033005	60.400642
214.031677	93.274559
261.050903	56.678291
265.057831	40.851936
279.074615	74.926086
287.002991	100.417267
307.063477	720.786194
308.074707	57.298447
308.081818	52.020359
309.058319	75.933167
311.040802	276.537842
311.062256	23.187622
313.020203	76.674103
325.020355	716.180542
327.014191	42.244587
339.03421	238.476791
339.182587	13.81763
340.043091	4055.058838
340.059601	74.125504
340.454529	32.490131
357.044678	320.417755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221032
PEPMASS=435.989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209410-46-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ncn2nc(Sc3c(F)cc(F)cc3)ccc2c1-c1c(Cl)cccc1Cl
INCHI=InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
INCHIAUX=VEPKQEUBKLEPRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221032
SCANS=9549
20.949368	59.032902
71.023766	54.922695
95.998154	45.15897
101.019409	9001.105469
101.031258	84.408386
144.981293	114.810875
144.991562	30435.597656
145.005722	265.8172
145.698959	12.619195
145.855316	12.150149
145.862473	12.514849
145.928146	12.009654
146.274429	11.639011
146.98671	482.092255
237.000656	48.662117
256.026398	770.393677
258.022339	125.659546
286.992615	71.623123
290.998932	270.652069
310.037781	104.42437
365.973297	30.542133
372.01828	41.21299
408.97937	324.126617
435.989105	2570.957764
436.012634	61.084686
437.986847	1015.890747
501.011627	12.351842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221034
PEPMASS=517.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-96795Y159D [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(=O)O)cc2)cc1
INCHI=InChI=1S/C26H28O7S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(28)29)34-17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=PGZGQQFVPOZCAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221034
SCANS=9551
91.054459	378.842499
93.069794	984.227539
103.05304	815.849548
105.070404	296.248352
107.048775	1051.033325
117.070564	1052.031006
121.064247	10271.591797
121.075752	223.529083
131.047165	493.845093
131.084732	1743.446167
132.05896	165.130112
145.064804	529.031006
146.872391	19.768351
155.086166	261.453766
165.036636	4641.950684
165.043503	161.501999
167.032425	205.033844
179.051605	274.899902
189.074585	886.084351
219.078369	56.033844
223.111496	108.344612
249.127411	1243.651367
283.115082	344.875336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221035
PEPMASS=468.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221035
SCANS=9552
111.080139	119.153717
119.085701	86.910469
121.100464	62.202206
308.124664	87.105339
309.102997	83.560936
309.108063	107.53965
468.179413	159.505569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221036
PEPMASS=446.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SAR-100842 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCc2cccc(C)c2)cc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1
INCHI=InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=SOJDTNUCCXWTMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221036
SCANS=9553
41.038609	171.915176
67.053658	482.405396
77.038628	419.107971
79.055389	127.933159
80.024117	163.768661
91.054062	1723.689819
93.033684	160.992279
95.049255	392.167084
108.020363	633.707031
108.03511	71.848343
115.054497	104.652954
117.070358	993.963867
119.085167	13436.385742
120.246674	10.393316
123.043594	2439.59375
131.084457	122.799484
133.10112	1290.830444
136.015594	254.660675
141.055252	339.974365
151.038925	12398.986328
151.050507	1127.739502
165.071091	77.460159
181.10257	167.141403
209.098221	115.712074
269.117004	23613.253906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221037
PEPMASS=534.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Celivarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(CCCN(CCCC)CCCC)cc2)c2c(ccc(C(=O)OC(C)C)c2)o1
INCHI=InChI=1S/C34H47NO4/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3/h15-20,24-25H,6-14,21-23H2,1-5H3
INCHIAUX=ZCENNVQCOZQSGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221037
SCANS=9554
41.038723	387.577728
44.0494	1327.366699
57.069592	1984.427856
58.065372	281.056152
72.080933	877.550964
74.096291	1028.693481
84.080505	154.492416
86.096062	3180.442139
86.103371	110.82399
91.054146	646.608032
98.096619	249.096115
100.112015	755.081055
105.033524	286.186646
105.068428	355.795654
112.112053	229.224655
115.053001	534.437439
117.070145	302.755951
119.047951	342.973297
124.087448	126.650101
128.143967	197.532364
130.158234	1897.664185
131.048752	302.720367
131.085022	291.48056
133.103531	83.457878
142.158401	607.254822
145.064453	4870.787109
145.080124	205.765228
146.287231	43.248386
147.078857	165.933029
159.043671	372.187775
175.037979	153.937378
201.09137	119.203033
203.034637	725.550903
206.070847	122.582069
229.086075	448.494659
245.080658	1628.940918
287.130096	86.457878
319.132538	466.716156
335.125	94.46328
362.173248	224.920105
363.157867	1469.129639
418.238159	2997.179443
436.247742	2334.644043
474.300598	1112.496582
478.300385	175.127441
490.298004	98.802376
491.299042	121.615555
492.130585	36.344494
492.177765	40.186817
492.287476	327.784607
492.310486	33024.765625
492.336182	219.281876
492.512695	32.468689
493.481781	20.192223
494.40332	54.875809
494.522064	30.531313
495.90036	52.570202
534.284851	71.830452
534.33783	615.554138
534.35791	29127.322266
534.38623	261.151062
535.472229	39.491364
535.575989	38.101517
536.315735	19.293737
537.62793	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221038
PEPMASS=317.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tinoridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
INCHI=InChI=1S/C17H20N2O2S/c1-2-21-17(20)15-13-8-9-19(11-14(13)22-16(15)18)10-12-6-4-3-5-7-12/h3-7H,2,8-11,18H2,1H3
INCHIAUX=PFENFDGYVLAFBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221038
SCANS=9555
86.097763	127.323082
91.053581	68.204689
101.950058	113.161659
154.064865	66.283897
179.07312	110.200142
179.960876	55.180397
180.08049	665.744019
186.036804	101.045616
198.037201	1247.180298
198.047546	73.499115
203.107529	20.471849
212.053238	1032.800537
214.032791	85.554306
223.044083	146.136215
226.070297	111.168282
239.075699	1841.619873
240.074905	44.544174
240.299652	13.629093
256.078247	1191.42041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221039
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIH-8735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1
INCHI=InChI=1S/C20H25NO2/c1-13-19-10-15-4-5-17(22)11-18(15)20(13,3)7-8-21(19)12-16-6-9-23-14(16)2/h4-6,9,11,13,19,22H,7-8,10,12H2,1-3H3
INCHIAUX=MTDCZKOSLIRABS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221039
SCANS=9556
39.030334	62.104179
43.023464	2420.256836
44.054424	58.761955
65.040291	184.769913
67.056778	682.885803
69.07148	53.92754
95.03331	47.383728
95.049866	36904.210938
95.06012	324.782074
95.121002	51.44088
95.608192	10.842068
95.685593	11.232592
95.904587	23.955187
95.921722	16.234888
107.049896	117.97242
115.054558	87.70414
130.077896	43.583485
131.085876	182.403748
133.066147	314.773743
145.06543	292.376831
145.10144	209.444901
147.082016	73.374687
155.086716	93.683281
157.070999	15.806448
158.072037	252.768112
159.080032	352.649933
160.088898	68.108582
173.095398	693.963318
175.111923	530.835144
175.118225	106.666534
201.128204	118.97805
216.138382	786.41217
218.153412	4877.835938
218.162766	121.487183
218.172455	20.560802
218.192673	37.966583
219.149261	39.552483
312.196136	644.977844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221040
PEPMASS=312.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butofilolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1
INCHI=InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3
INCHIAUX=NMBNQRJDEPOXCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221040
SCANS=9557
28.723419	16.791117
37.014477	156.919495
39.02953	688.13147
41.044388	1042.393921
41.048752	149.30098
43.023945	290.061646
43.0602	527.872864
44.055382	552.758362
56.045349	40.445816
56.05307	20168.771484
56.062569	106.797348
57.036591	586.633301
57.049709	20.088297
57.068104	55.970768
57.073517	6848.936035
57.080925	89.63192
57.981026	12.008073
61.031414	42.188259
65.041351	732.339417
71.051292	280.565948
72.082352	18.425457
73.066704	42.561466
74.061966	15715.975586
74.071632	158.811447
74.548866	16.48204
74.947075	11.259039
75.003113	32.776558
75.024368	86.079399
75.058533	123.603645
77.040359	177.359909
90.931564	25.774721
90.984062	27.265188
91.043396	12.132662
91.055321	13850.700195
91.062225	26.053459
91.067139	110.498772
95.029266	165.730377
95.050827	14.924188
96.053444	18.159878
97.045609	252.387711
101.039299	43.409256
103.054588	278.691833
105.032875	88.809219
109.046005	2592.231201
109.058105	52.563156
111.06031	136.864136
113.039543	307.135895
115.055122	193.584045
117.071342	112.090874
119.051094	49.910553
121.044785	100.774719
123.024139	49.287666
123.035751	106.675835
123.060135	128.965256
125.040154	1995.404541
130.122055	139.850006
135.05838	42.599693
137.040421	94.19973
137.076569	553.239807
139.018799	358.740784
139.055389	806.918152
141.03479	272.601929
147.061783	39.88641
148.066772	66.716423
149.039566	1928.838745
151.055664	255.375122
153.034988	225.182068
163.056549	85.922516
163.091782	97.321243
164.050644	40.899956
165.070374	1108.382202
166.06424	86.233391
167.05098	256.245056
173.077621	74.673775
175.092819	17.066408
177.069763	33.796509
179.050735	381.888245
179.085693	213.121613
183.081177	1712.681274
186.0923	118.073074
191.085861	328.531982
195.082275	43.586864
203.088409	55.656189
209.097015	1692.783936
220.112656	33.486835
221.09697	3559.926758
221.118622	30.241961
222.097656	60.237812
238.124542	3088.188477
239.06311	46.628613
256.134613	5154.711426
267.058258	2157.104248
285.069092	55.800312
312.198242	256.646759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221041
PEPMASS=283.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11866042 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2CC(c3ccncc3)C(C)(C)N2)cc1
INCHI=InChI=1S/C18H22N2O/c1-18(2)16(13-8-10-19-11-9-13)12-17(20-18)14-4-6-15(21-3)7-5-14/h4-11,16-17,20H,12H2,1-3H3
INCHIAUX=GYABHVRATOXVPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221041
SCANS=9558
29.712976	103.649399
41.045349	91.923859
52.82177	32.186058
55.058128	81.728844
58.069492	102.093872
65.041267	648.315674
67.045204	101.991219
77.040359	3533.856201
78.035683	663.861389
79.055504	1009.834229
80.050774	507.204681
88.75695	30.560656
90.046745	334.71936
91.055161	6146.306641
92.050766	607.474976
93.070885	373.659393
103.054642	1598.853516
105.069931	2127.324707
106.041313	473.318359
106.06543	4084.947754
106.080605	47.841476
107.072861	873.522888
109.066177	205.49736
115.055	2109.137207
116.048882	333.437714
117.057304	4335.762207
117.06955	2004.696899
120.081459	978.627563
121.064819	26062.279297
121.076721	255.428024
122.091766	61.700424
127.053719	209.191483
129.070023	1590.637695
130.065018	1566.753174
130.077972	180.340622
131.048843	375.191437
131.084732	751.805603
135.080658	3332.211914
142.064285	881.634705
143.072815	5195.73877
143.085999	143.435623
144.057281	1668.759277
145.064774	3307.399902
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148.087189	109.438782
149.762253	109.213097
156.080536	729.456787
157.094116	96.245827
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158.0961	10112.430664
159.080032	3289.312012
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161.088043	179.189713
169.075821	104.444214
173.09642	982.946899
174.104095	3582.700195
174.113785	90.58313
180.078903	766.902771
187.111862	213.46524
192.081711	96.55703
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208.109222	131.562744
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223.100739	680.876953
224.107422	2087.788086
226.122498	961.07666
236.106384	982.557434
250.123489	666.791199
251.131729	1273.530151
266.142853	107.657562
266.154022	4657.13623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221042
PEPMASS=282.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
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INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221042
SCANS=9559
41.044601	416.164185
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43.060062	1028.137695
45.038528	326.42865
54.024475	114.340584
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59.05233	370.077393
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106.039558	78.961594
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107.050255	31.184816
108.018677	285.699402
108.031456	30.302582
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108.05407	91.535538
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120.042061	732.529602
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134.04657	1377.019287
134.061508	28.646601
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135.053864	7101.698242
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145.04776	121.310341
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148.051392	42.843979
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152.056625	4369.702637
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165.049713	48.900513
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174.077835	81.108925
177.098923	157.580505
192.088318	1931.014404
204.088562	148.801346
210.098206	1474.717896
222.099319	1956.442871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221043
PEPMASS=389.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129314-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1
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INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221043
SCANS=9560
44.054943	314.438782
65.041306	70.998558
79.055977	253.525681
80.051971	75.45018
81.00177	143.999619
91.047287	147.322083
91.055023	24659.105469
91.064812	230.333359
91.165581	43.556278
92.396088	20.029837
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106.065254	885.733215
107.073936	288.924957
115.054276	164.831345
116.052391	74.011147
117.0578	843.112671
117.069221	47.984772
118.065292	8651.180664
119.080788	162.73587
128.049026	539.791016
129.06958	127.066704
130.064743	243.914841
131.085083	1088.322876
133.075394	1185.040771
134.059433	71.826447
136.076126	280.345612
144.068253	1565.407715
145.067184	116.77166
145.075607	31367.886719
145.088974	321.612
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145.966415	26.344793
146.072449	99.146408
147.090225	77.635551
159.081345	105.772766
162.079422	59.852303
184.043182	586.755066
186.090195	59.152355
198.054977	55.074417
213.06929	1497.795532
215.065536	116.26403
217.102325	198.667374
223.053757	98.635628
225.069214	15472.051758
225.085693	100.466805
225.884323	19.586161
226.061874	96.08976
226.197418	18.936911
243.081665	51.010647
271.714569	20.366125
301.076172	86.107368
313.13559	2290.314941
372.145172	2167.602539
390.159729	283.964172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221044
PEPMASS=388.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DV 7751a [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COc2c3c(cc(F)c2N2CC(N)C4(CCC4)C2)c(=O)c(C(=O)O)cn31
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INCHIAUX=UGGPRXAHUOKTKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221044
SCANS=9561
39.029472	412.187866
41.044571	719.005005
51.027374	147.854523
53.042446	583.827576
55.021183	213.264175
55.058205	926.045715
65.041183	311.67627
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120.081245	76.556923
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273.06662	2253.946045
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312.124359	113.156548
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315.151886	103.155563
326.950317	62.073814
327.095184	84.172012
327.104675	194.807526
327.150543	72829.804688
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341.129089	793.721375
353.128204	479.176239
370.156677	861.32251
371.138794	1148.252808
388.167206	499.228333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221045
PEPMASS=339.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1
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INCHIAUX=LMXFPUVUUSHCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221045
SCANS=9562
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321.196259	8459.161133
321.214874	44.399281
339.207733	1488.200806
339.225891	86.718842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221046
PEPMASS=285.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=promethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2ccccc21)N(C)C
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INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221046
SCANS=9563
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207.104172	795.336243
225.06041	1574.039917
239.078186	212.699875
240.084244	4403.186035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221047
PEPMASS=428.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dixyrazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3
INCHIAUX=MSYUMPGNGDNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221047
SCANS=9564
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132.1026	280.814758
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155.154297	403.146515
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158.114258	49.877537
159.110809	48.371662
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172.134506	139.792831
173.119415	88.172668
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180.080704	3471.962891
180.092819	65.143753
181.090469	83.111885
187.132675	26.305529
187.143936	15316.538086
187.157013	67.764702
187.165176	15.746638
188.138519	112.014977
188.701279	12.128531
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198.035614	145.31337
199.044983	428.573517
201.162277	16.32102
206.096222	125.045593
211.045349	98.611176
212.052994	6983.256348
212.082321	29.431087
215.175552	108.26091
220.113388	92.328926
221.120636	305.805664
229.191452	21788.169922
229.21019	89.942322
229.998581	17.600054
230.203903	43.707226
230.220154	16.284449
230.232147	14.430959
230.245148	16.29493
230.613068	13.589062
230.631302	23.881004
230.725571	18.926003
231.035065	16.954977
254.088791	31.782789
254.100113	1449.287964
337.160614	57.211903
366.195007	61.528839
428.20816	27.467291
428.237061	6617.364746
428.269318	31.414713
429.263458	36.132057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221048
PEPMASS=295.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)-n1cnnc1CN=C2c1ccccc1
INCHI=InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
INCHIAUX=CDCHDCWJMGXXRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221048
SCANS=9565
53.016651	53.013676
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202.065201	30.456934
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204.066284	52.594521
204.074402	87.284538
204.081253	193.275482
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205.087692	147.949493
206.074799	60.019604
213.029968	106.088875
216.065308	62.154892
216.070984	57.455769
226.042725	227.684814
231.077545	121.684654
232.086685	118.90876
232.099442	40.760841
233.095993	287.695923
238.028839	65.259735
238.041229	161.245132
239.037628	438.47937
240.057617	124.355927
241.036423	53.025085
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241.082657	38.832516
241.088684	53.92696
251.034607	305.919708
259.097809	48.804871
260.105072	858.599426
266.047546	934.481323
266.060028	50.351292
266.995178	12.645642
267.008514	41.761681
267.037811	26.51693
267.055695	28510.119141
267.076233	63.746311
267.8526	32.223061
268.347229	10.134353
269.043823	86.497375
269.207367	17.821041
294.064758	86.993217
295.062622	183.318192
295.074066	6928.818359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221049
PEPMASS=518.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retapamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
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INCHIAUX=STZYTFJPGGDRJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221049
SCANS=9566
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215.1436	559.882141
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216.104965	35755.097656
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275.237427	336.921295
285.220978	3698.047607
303.232574	1771.306885
518.33075	3168.069824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221050
PEPMASS=321.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lorazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221050
SCANS=9567
45.704262	56.513508
75.024277	216.941711
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291.009918	162.720932
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304.002228	44.825672
304.017639	198.763367
305.004822	136.857239
321.019806	240.361252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221051
PEPMASS=336.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
INCHI=InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
INCHIAUX=YJBIJSVYPHRVCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221051
SCANS=9568
38.027115	71.584335
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210.099274	128.957504
231.038269	47.020142
232.053207	201.545609
249.055115	152.182068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221052
PEPMASS=358.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirifibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
INCHI=InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
INCHIAUX=YJBIJSVYPHRVCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221052
SCANS=9569
50.385551	88.0
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82.074348	109.0
145.047745	211.0
152.94249	97.0
160.037262	2809.064697
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178.046997	135.0
230.079575	47.0
231.088181	340.089752
298.059723	11.0
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614.671692	11.0
616.58905	11.0
877.071228	11.0
1212.097046	11.0
1296.649658	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221054
PEPMASS=328.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DILOXANIDE FUROATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
INCHI=InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
INCHIAUX=BDYYDXJSHYEDGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221054
SCANS=9571
39.029797	209.880966
51.027729	61.533653
53.005131	98.712143
67.020256	1201.508545
82.946831	81.764755
95.01358	37960.25
95.025032	455.112213
95.105614	25.077578
95.297974	17.191664
95.538483	21.30674
95.653465	17.538116
95.749977	24.786217
95.781601	12.81227
95.839226	19.441084
95.855118	13.296792
95.875107	15.136333
96.177673	10.552427
106.065536	59.668976
109.064972	44.748501
134.06015	152.289658
156.078583	29.073975
162.054352	172.882416
264.041138	19.079521
328.013733	163.443863
330.011169	44.985149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221055
PEPMASS=376.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fmoc-L-leucine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
INCHI=InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
INCHIAUX=CBPJQFCAFFNICX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221055
SCANS=9572
43.024246	88.207954
109.065155	63.443966
179.083664	191.702362
263.065369	70.744064
319.189056	52.08149
376.143311	90.430702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221056
PEPMASS=354.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fmoc-L-leucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
INCHI=InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
INCHIAUX=CBPJQFCAFFNICX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221056
SCANS=9573
37.014114	91.0
42.786659	11.0
80.067833	63.0
127.110771	77.0
152.802658	11.0
179.142639	85.0
249.126205	83.0
353.229279	86.0
353.264709	78.0
380.800751	11.0
696.144653	11.0
716.749939	11.0
719.005554	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221057
PEPMASS=423.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naveglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)
INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221057
SCANS=9574
38.969845	111.0
39.267403	66.0
45.039234	126.0
47.761127	85.0
55.021599	437.0
57.036663	106.0
61.562214	147.0
65.041069	204.0
67.056831	104.0
67.218971	89.0
67.897926	118.0
68.99971	95.0
72.82795	113.0
77.040291	1456.217163
81.03476	107.0
91.054756	3195.0
93.034348	660.257629
95.013557	164.0
95.050186	1914.95874
101.22863	70.0
102.045631	83.0
103.055443	1007.0
103.061943	114.0
105.032387	116.0
105.045265	65.0
105.07119	1008.0
106.041069	984.845398
106.046806	164.154617
106.079605	67.0
106.945152	61.0
107.049812	4901.541016
107.085396	169.0
108.375931	73.0
109.065353	188.0
109.170357	86.0
114.659492	104.0
115.054832	571.0
115.070206	96.0
117.074463	169.0
118.042526	218.0
118.943497	75.0
119.049576	4452.289551
119.061806	102.0
121.063705	393.0
123.044708	1935.874634
123.050911	163.125381
127.052338	94.0
128.062683	907.0
129.071777	969.56665
131.04892	1843.768188
131.084824	723.0
132.057556	127.0
133.06485	1929.050781
133.079254	116.0
133.102814	113.0
133.665115	86.0
134.072342	11494.0
134.08287	437.0
135.094315	137.0
136.047073	152.0
141.070084	2351.0
141.076691	160.0
142.043442	76.0
143.085083	560.905457
145.063644	202.0
146.269226	60.0
147.045471	420.0
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148.087982	123.0
149.060425	693.180115
151.077728	110.0
152.059998	168.0
153.068665	1229.0
153.076538	113.0
154.077576	157.0
155.059128	132.0
157.061142	256.0
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159.042801	163.0
159.050735	92.0
159.080658	2143.106445
161.096161	445.320007
163.075027	8940.0
164.073334	117.0
165.05481	400.0
169.060562	203.193542
169.071884	115.0
171.081421	977.700012
172.079453	120.487389
174.066711	121.0
176.05957	121.0
179.083786	65.0
181.063629	826.0
181.099548	293.0
184.050873	279.0
185.057953	935.582214
187.075287	825.0
190.080276	67.0
191.106598	778.696899
194.07074	176.0
197.059235	401.0
197.072205	450.0
199.075195	7673.115723
199.083282	292.884094
199.110703	169.0
199.119568	70.0
200.071472	94.0
201.562683	65.0
205.047195	78.0
205.087234	1331.287964
206.085297	88.0
206.159714	92.0
209.095154	330.0
209.113113	98.0
210.070374	105.0
212.082947	68.0
213.084442	97.0
213.089584	173.0
223.077209	240.0
223.105362	89.0
225.092056	305.0
227.106583	1054.361206
229.087219	67.0
237.091492	464.0
238.085968	113.0
239.100662	199.0
241.124893	89.0
251.108353	83.0
252.116669	246.421768
275.238342	87.0
280.111481	73.0
287.10733	63.0
288.124817	67.0
299.112732	126.0
317.115997	220.0
331.26593	85.0
345.143982	402.383667
359.696533	137.0
373.14679	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221058
PEPMASS=282.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16)
INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221058
SCANS=9575
37.006882	132.298279
39.022964	152.801376
41.039257	657.848694
42.033276	74.222351
43.029755	371.851562
43.054821	1416.096436
44.014816	47.41024
45.034836	269.538544
52.018303	110.210648
54.021908	71.153091
55.029522	1810.402954
55.036831	73.232689
55.053951	90.526695
59.049156	287.081635
65.014565	78.056511
66.021492	339.558624
67.029465	734.935242
68.013298	115.077194
68.024368	469.147644
68.049477	161.58902
69.04361	139.355362
70.06488	75.868729
73.064178	77.523682
80.024208	781.422668
80.029953	74.871986
81.032219	1739.711182
81.040611	127.380836
83.024567	209.497894
92.024376	444.981689
93.043884	256.195862
94.039955	2199.530518
95.034676	257.13089
95.0606	139.806595
97.052429	422.817017
106.040543	75.659019
107.035049	1868.511963
107.047653	63.424736
108.019104	208.663818
108.035698	115.071915
108.043221	3913.307861
108.05584	179.224442
110.034859	542.462341
110.070572	122.1185
111.057014	57.343269
118.040009	160.455414
119.03524	956.285522
120.043266	1018.856384
120.055534	560.520569
121.041542	56.903866
122.068924	80.981537
123.029137	154.42952
134.045914	2465.52832
134.057983	66.807304
135.031509	172.307358
135.042267	118.321594
135.054108	11854.530273
135.067261	482.068878
136.052689	241.341064
136.07457	31.016846
137.047058	446.589752
137.065155	175.359177
137.081055	46.967026
145.051025	143.749146
147.053802	1160.789307
147.066895	58.443466
149.082291	94.812332
151.050171	784.153809
152.056534	6660.213379
153.053879	53.288609
162.077072	921.172485
164.056488	3783.348145
165.078156	417.268036
174.077652	221.880402
177.077576	63.62664
177.103409	184.719086
192.08754	2911.574707
192.104218	44.501022
204.088791	183.864777
210.098938	1731.062012
222.099167	2744.689453
223.099472	194.0867
224.117126	57.668564
252.143524	113.823738
252.147186	77.811134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221059
PEPMASS=339.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)
INCHIAUX=LMXFPUVUUSHCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221059
SCANS=9576
41.039375	264.818512
42.034027	44.537025
43.05529	238.978241
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56.044846	39.946236
56.049732	1103.143188
56.05756	126.985565
57.070614	118.646515
58.065319	2999.195312
67.041557	173.172379
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68.049835	776.888794
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70.06517	5313.758789
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77.038567	1677.714722
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84.05188	61.029934
84.081017	6384.140625
84.092445	73.380348
91.053497	246.325928
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152.063141	345.860168
153.065598	17.864273
165.071045	301.725098
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167.085464	2590.481445
182.09787	190.471741
183.080902	1219.187378
194.074081	105.869308
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206.095993	101.045578
210.087448	74.48542
210.095871	48.657421
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222.090424	116.0019
248.144409	178.199173
293.203278	242.366058
321.196014	8746.819336
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322.423065	23.680111
339.198578	127.361565
339.207458	2263.028809
340.201447	63.082561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221060
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIH-8735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1
INCHI=InChI=1S/C20H25NO2/c1-13-19-10-15-4-5-17(22)11-18(15)20(13,3)7-8-21(19)12-16-6-9-23-14(16)2/h4-6,9,11,13,19,22H,7-8,10,12H2,1-3H3
INCHIAUX=MTDCZKOSLIRABS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221060
SCANS=9577
21.688705	41.0
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147.076416	65.0
158.072556	111.0
174.100418	126.0
216.13501	104.0
218.153091	1023.0
312.200073	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221061
PEPMASS=312.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butofilolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1
INCHI=InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3
INCHIAUX=NMBNQRJDEPOXCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221061
SCANS=9578
37.008957	17.997286
39.02404	309.563507
39.025177	39.516331
41.039318	637.954285
43.018341	76.628777
43.05452	222.732285
44.05003	344.085297
55.020416	34.318569
56.049763	12033.296875
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57.033936	603.172607
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57.076035	74.093636
57.081402	30.608732
61.028877	44.734447
63.022865	42.4716
65.038742	1633.289062
71.049667	258.263977
72.044998	53.636135
72.078354	21.963741
74.060181	10761.775391
74.068916	208.99794
74.355263	20.203308
75.057129	56.156513
77.040199	117.650818
83.027878	45.346592
90.980896	90.573006
91.004601	15.008809
91.031075	56.704964
91.043488	55.30838
91.047165	19.004482
91.054359	38569.472656
91.062439	137.09729
91.065689	230.691208
91.071732	18.707565
91.116631	17.016716
91.481636	15.849701
91.596771	10.262556
91.674263	14.9137
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91.829628	25.506969
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92.000534	22.928804
92.031952	51.96106
95.030159	132.790451
97.046234	125.797752
98.049538	50.742668
103.055298	206.474609
109.044586	1541.152222
109.051361	65.270088
111.060745	142.227158
113.03997	221.302017
115.054024	89.785194
117.069176	180.921051
121.044624	53.278011
123.025078	47.618496
123.060463	256.702728
125.039894	1257.139526
125.048576	40.088799
135.059784	99.669418
137.040237	17.365864
137.075684	349.578033
139.018188	45.323933
139.055405	374.918915
141.034439	238.213791
145.067993	25.129972
146.053101	52.756046
147.058853	92.403915
149.040009	1011.851379
151.054657	74.148514
152.067047	39.592484
153.034698	164.8591
153.040329	38.904037
160.068268	33.94474
163.056702	60.470284
165.07048	994.381165
166.067642	31.255005
167.052628	69.213203
169.089401	12.664018
173.076141	45.018291
179.051071	198.958847
179.085724	77.16674
180.089264	37.348125
181.103592	47.437664
183.081436	963.037231
183.092834	20.983927
189.012131	33.011299
191.086578	294.384705
195.082626	51.290649
203.08812	72.147606
209.096466	1349.520996
210.811417	18.920483
220.1129	62.485008
221.097031	2345.888428
222.105789	39.070019
238.123199	1628.726318
239.065842	68.963341
240.069656	35.376068
256.133942	3457.75708
257.130951	36.216431
267.042053	28.958345
267.059021	6181.241699
268.054443	117.200836
285.069122	365.059387
312.195923	225.157547
313.102264	314.270538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221062
PEPMASS=390.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gemifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)CC1CN
INCHI=InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)
INCHIAUX=ZRCVYEYHRGVLOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221062
SCANS=9579
39.025059	62.096748
42.034801	102.499939
44.049953	747.232178
54.034943	85.403152
56.049835	196.299606
67.041046	43.788822
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78.03334	128.451248
80.049713	148.593323
81.045967	75.765282
84.083801	64.017006
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106.028572	72.078568
106.040291	51.243542
111.034546	43.228363
127.041557	40.627716
135.092224	306.372864
136.054977	50.91925
139.053833	73.221558
146.043121	47.801708
147.047272	264.702271
149.051071	90.205025
156.055847	54.16732
162.02211	41.848637
162.059601	118.483452
162.067596	47.853325
163.066818	304.444672
164.059738	64.871971
164.079636	71.16156
165.058701	81.230087
173.0784	53.288021
174.059799	102.148682
175.054565	104.584778
175.06694	919.968506
175.079407	60.50248
177.083557	72.059044
187.055237	61.677425
187.066101	60.738113
188.029221	55.210236
188.062805	38.377258
189.009094	93.384544
189.044952	36.752934
189.080368	116.766617
190.076981	160.711258
190.089157	520.062195
191.047516	90.659866
198.068085	36.629593
202.053986	49.414612
202.076508	119.79203
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203.082184	209.742691
204.05629	404.525024
204.068756	61.110065
212.118927	53.132385
215.066574	83.268425
215.087143	54.712292
216.020386	92.132111
216.059357	111.67337
216.06929	39.668434
216.092957	81.88298
217.091019	137.391251
217.101181	940.665222
218.03389	227.86113
218.071762	129.338364
218.083786	50.015347
220.091354	45.252419
227.072784	57.175053
228.031021	33.650963
228.079025	51.413525
229.099289	43.560806
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231.080414	149.440125
232.088516	618.329285
236.104736	52.58847
242.059174	48.015987
242.098969	38.372715
243.02861	75.497879
244.077759	86.386208
245.059662	125.435692
245.095459	1719.635376
248.05983	217.54425
252.076248	102.824631
256.068268	45.432049
256.076263	123.447357
256.114502	140.795486
258.067719	389.926025
258.0914	145.332458
260.125793	51.977131
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265.105103	103.017494
269.079254	39.541775
270.091675	208.218643
271.062714	196.469269
272.083008	483.78244
273.091095	831.688599
276.06958	61.646851
276.080261	245.309784
284.071228	602.99054
284.090088	41.349632
284.102875	130.362061
284.113434	42.451122
285.137878	117.62825
286.097687	374.894379
291.0867	61.584743
291.101929	593.995728
292.085144	48.733871
292.095337	264.093903
297.072601	88.520714
298.112396	50.480377
299.117859	64.706642
300.088989	174.317612
301.073883	110.018318
304.108063	49.575809
309.096863	145.315567
311.093842	434.331207
312.101837	483.931854
312.125854	111.775848
313.119659	38.166431
313.13327	17110.087891
313.145905	96.743675
313.156891	76.216476
314.157227	45.165306
325.110657	166.813171
329.104065	97.304222
341.127777	164.130722
342.135345	419.457611
343.134125	50.128242
372.125793	64.782326
372.146667	14630.585938
372.16806	56.417725
390.156982	1609.390869
391.150024	92.693054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221063
PEPMASS=371.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129314-29-0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1
INCHI=InChI=1S/C20H24N2O4S/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3
INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221063
SCANS=9580
91.053238	127.60849
118.066277	131.030533
145.076477	921.21875
145.082794	171.877823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221064
PEPMASS=389.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129314-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1
INCHI=InChI=1S/C20H24N2O4S/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3
INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221064
SCANS=9581
65.038734	384.312164
91.054321	22340.048828
91.063744	388.366882
103.053284	87.075378
106.065224	1339.054932
117.057198	303.965912
117.069946	170.633728
118.065239	7122.893555
118.073891	173.99556
119.057861	101.36628
128.048767	400.194275
130.065155	450.286499
131.085388	870.332825
133.075516	1283.096313
136.075806	127.005013
144.068542	1924.544922
144.077103	76.877708
145.064453	93.688454
145.076019	24249.876953
145.088882	137.329987
145.807831	37.059742
145.868515	46.350643
146.105255	96.610268
161.071732	137.987167
213.068207	575.932434
225.069794	9116.195312
225.086563	97.472939
227.065643	88.358459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221065
PEPMASS=285.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=promethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1c2ccccc2Sc2ccccc21)N(C)C
INCHI=InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
INCHIAUX=PWWVAXIEGOYWEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221065
SCANS=9582
41.039204	41.367901
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51.023182	31.874952
56.049908	3609.962646
56.061153	18.661972
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77.038208	235.796539
79.054108	155.046402
84.08078	1884.443115
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87.010559	12.201973
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91.054054	123.710548
103.053406	106.163559
104.057518	44.337036
105.070091	801.102295
108.002121	54.655716
109.0112	388.434998
121.01091	55.577164
127.054825	94.068123
128.049591	152.006195
130.063736	267.958649
136.021744	426.474243
147.026901	50.145206
148.021942	137.674881
154.066116	1549.605957
162.037231	568.296875
166.06488	155.859619
167.071289	140.121033
171.025757	411.964355
194.10025	65.379189
197.027405	115.259644
197.032928	40.82869
198.037186	14302.556641
198.061096	55.880726
198.802246	13.601146
199.215759	23.711702
199.415939	11.036955
200.032928	51.430332
206.09816	237.481064
207.104492	341.732422
224.050385	169.235519
224.056534	56.466808
225.062134	545.559631
239.07196	31.409004
239.080734	47.007225
240.084076	1984.633789
240.102081	33.648357
241.292252	13.172558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221066
PEPMASS=428.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dixyrazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3
INCHIAUX=MSYUMPGNGDNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221066
SCANS=9583
42.034256	439.636505
43.053577	78.132004
44.04966	283.173096
45.033821	298.312531
45.037472	50.401947
56.049847	1004.220215
57.06863	42.464825
58.065216	1295.533081
59.049488	217.168701
68.050079	170.321487
69.033066	120.070381
69.044121	79.841278
70.065071	3743.413086
71.050858	55.687351
71.062698	29.799854
72.07975	108.87439
73.027939	32.448158
74.059647	49.271973
81.05751	70.017944
82.053192	91.786339
82.065147	770.289856
83.060005	408.780182
84.080872	898.756775
84.089928	47.561226
86.060616	208.674026
86.095871	58.934811
87.044243	1916.080566
87.05452	42.033161
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96.082512	178.734436
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100.113678	132.812927
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108.080055	86.812088
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112.074631	68.636467
112.098991	525.420044
112.112053	276.924072
118.086288	320.849243
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126.091415	28.386837
127.123749	48.366486
129.069656	21.440619
130.086594	149.733582
139.121078	110.237183
140.131561	294.358154
144.101517	1424.680908
155.15361	179.895554
157.130371	34.109676
159.119156	46.483486
167.072189	54.021629
172.120361	1208.307495
179.067078	149.84726
179.07373	310.410553
180.079742	1888.953369
187.144043	10343.171875
187.156677	60.976238
188.137314	38.260452
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198.037628	38.602776
199.04364	223.544968
206.09523	91.712494
212.052032	4429.193359
212.072922	11.64495
221.121826	317.958954
229.180435	38.657845
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230.997742	29.680048
254.099518	772.744507
366.191895	41.773735
428.236115	4162.19043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221067
PEPMASS=295.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)-n1cnnc1CN=C2c1ccccc1
INCHI=InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
INCHIAUX=CDCHDCWJMGXXRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221067
SCANS=9584
77.038994	220.543945
138.011002	212.724075
205.076736	247.380798
260.105469	291.836609
267.056213	959.987549
295.074982	800.535278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221068
PEPMASS=321.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lorazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O
INCHI=InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221068
SCANS=9585
92.049622	288.958252
93.057503	2385.871094
102.033836	1415.361084
118.052643	480.967438
128.026337	856.754944
130.039719	1096.770752
138.010284	2588.142334
153.02092	411.40033
156.021606	199.850021
163.005432	1806.838257
166.061859	43.376225
180.007889	38.075481
194.084229	1077.640259
229.052109	6566.293945
241.027756	67.600975
241.036148	50.87759
263.015656	76.731743
265.03009	1139.665894
267.025208	323.555328
275.013519	11624.851562
277.011322	2667.086182
291.008148	268.993469
303.009094	2265.518799
305.005188	665.760071
321.020508	267.443604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221070
PEPMASS=518.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retapamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
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INCHIAUX=STZYTFJPGGDRJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221070
SCANS=9587
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196.122543	65.403114
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213.163391	486.403931
215.134781	59.62833
215.143646	657.772705
215.180618	291.666077
216.088181	80.128555
216.104996	23669.091797
217.156815	435.710938
218.099915	717.964111
219.138824	87.8395
219.171524	79.84259
221.153366	896.207397
225.163315	158.597275
227.179184	707.75293
229.157654	480.426392
229.196747	617.37854
229.207169	75.765991
231.207092	80.293182
233.153259	482.375366
233.19072	127.896042
235.170593	250.518265
239.181305	65.829971
241.194427	235.124222
243.173096	143.995468
243.209976	87.080902
245.18367	220.088272
245.190994	1608.617432
247.169571	86.151962
257.189056	194.93161
257.226135	695.186646
257.239136	101.403564
259.205109	97.275291
267.211121	1647.577515
275.237488	127.086655
285.22113	2297.122314
303.230682	1242.427734
518.330322	1954.415527
520.322571	68.556427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221072
PEPMASS=336.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirifibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
INCHI=InChI=1S/C17H18ClNO4/c1-17(2,23-15-8-6-12(18)7-9-15)16(21)22-11-14-5-3-4-13(10-20)19-14/h3-9,20H,10-11H2,1-2H3
INCHIAUX=YJBIJSVYPHRVCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221072
SCANS=9589
37.008423	63.735752
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39.020889	89.915443
39.023243	412.811554
39.030216	40.082253
41.039227	835.628723
43.017834	126.296394
43.055344	41.05624
51.024036	107.377068
53.039059	119.353668
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104.04985	504.008026
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120.044212	5769.522461
120.057961	45.733852
120.718262	18.378323
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141.04689	480.650482
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146.422546	11.919681
151.099655	112.099503
162.093597	76.046013
169.041458	5230.842285
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222.090652	77.945099
231.03923	24.759892
232.052444	235.359161
249.055695	216.021622
290.090393	58.588715
336.101044	45.091953
337.101044	23.000301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221073
PEPMASS=328.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DILOXANIDE FUROATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
INCHI=InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
INCHIAUX=BDYYDXJSHYEDGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221073
SCANS=9590
67.017395	368.422394
90.151405	50.450306
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95.003624	30.281775
95.012756	17979.759766
95.024612	168.970123
95.031639	22.542625
95.836235	35.01553
105.069633	16.091444
134.059631	96.449081
328.012512	98.970299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221074
PEPMASS=423.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naveglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H26O6/c1-28-24(25(26)27)18-19-8-10-20(11-9-19)29-16-5-17-30-21-12-14-23(15-13-21)31-22-6-3-2-4-7-22/h2-4,6-15,24H,5,16-18H2,1H3,(H,26,27)
INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221074
SCANS=9591
77.038506	288.548523
91.05439	653.868042
93.033546	115.821396
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103.053925	331.31311
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107.049088	1536.773804
115.054443	326.986237
119.049103	1005.817566
123.080688	81.764328
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141.06633	222.292999
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149.060318	149.144974
152.06189	107.215546
153.071152	225.143677
159.080215	388.964325
163.075363	1886.577148
171.080353	261.286377
181.065643	440.279236
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191.102264	141.067261
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205.085022	251.087387
209.098465	224.93248
210.067169	110.875412
227.106598	498.463531
249.182632	71.030319
421.293488	93.892227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221075
PEPMASS=282.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16)
INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221075
SCANS=9592
38.016743	123.982788
39.023277	235.023834
41.038898	666.01239
43.028847	214.316101
43.054928	1017.225647
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44.050457	56.32653
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66.021446	312.621033
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73.0644	86.454018
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135.030701	181.336761
135.054031	10076.006836
135.066574	624.834778
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136.074478	46.294724
137.045395	426.537781
137.081619	66.114723
145.051407	76.20076
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174.079056	119.677704
176.07016	54.587044
177.104126	57.210995
192.088074	3467.149902
204.088104	174.347046
210.098572	1971.558105
222.098328	3068.779053
222.115829	97.357208
253.150864	53.858753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221076
PEPMASS=339.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24)
INCHIAUX=LMXFPUVUUSHCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221076
SCANS=9593
31.570232	33.934547
38.094639	30.717564
42.034184	297.450134
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112.12149	73.985466
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112.188644	24.021151
112.884048	23.099821
113.10714	74.290741
113.126556	15.472188
126.115425	1226.705933
126.12516	79.391144
128.108185	70.807129
132.044235	863.191101
134.060837	38.42128
139.12114	176.206772
152.061691	489.635406
157.132706	157.772247
165.069168	223.558807
166.072235	104.71077
166.07753	129.968689
167.08519	2940.192871
167.107697	80.257652
183.079926	637.806519
194.072937	125.378456
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195.081635	41.321888
204.092133	62.690834
209.080368	117.49453
210.092697	150.067764
248.138489	54.884319
248.144302	189.100586
275.15213	100.789742
292.154175	52.720192
321.196442	8126.271484
321.211884	87.495705
321.221283	104.163422
322.21521	108.540077
339.2052	1875.353882
339.213226	279.490906
340.21048	136.394302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221077
PEPMASS=312.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIH-8735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCC3(C)c4c(ccc(O)c4)CC2C3C)cco1
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INCHIAUX=MTDCZKOSLIRABS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221077
SCANS=9594
22.943796	27.784208
39.024494	62.688442
41.038704	122.122131
43.018051	3078.039062
43.022694	33.326164
43.055786	18.280832
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65.038902	377.97226
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94.957077	43.449894
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95.565941	10.490504
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96.087402	20.157578
96.260208	15.48532
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105.069794	55.762913
107.048882	143.442871
107.055054	13.830612
117.071198	75.96492
118.073959	53.267895
121.066711	40.165173
127.051422	31.627485
131.046967	83.105881
131.084717	147.550995
133.064682	386.751587
141.068878	26.603807
144.05632	115.55896
145.064407	260.489471
145.10231	185.411957
147.080917	62.883625
155.085464	225.406876
158.072418	312.198669
159.081177	439.869324
173.09584	554.931152
175.111786	624.882812
188.228256	11.722288
189.127533	59.214642
201.121979	101.61982
201.129211	41.035397
216.137878	475.480286
218.153732	3617.400391
218.168442	66.442627
312.19455	545.562317
312.201996	96.270439
1253.606812	43.027454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221078
PEPMASS=312.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butofilolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(F)c1
INCHI=InChI=1S/C17H26FNO3/c1-5-6-15(21)14-9-12(18)7-8-16(14)22-11-13(20)10-19-17(2,3)4/h7-9,13,19-20H,5-6,10-11H2,1-4H3
INCHIAUX=NMBNQRJDEPOXCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221078
SCANS=9595
24.953571	30.472872
37.007252	38.247616
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43.018272	110.259399
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43.055603	200.930023
44.022224	32.172878
44.050186	219.002563
55.054688	29.26322
56.049587	9789.793945
56.055393	49.764469
56.059002	57.320072
56.516689	16.02524
57.033695	418.738617
57.070038	3830.946533
57.076519	83.254883
60.593628	22.4293
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71.050018	87.57357
72.081085	34.244255
74.032532	38.731262
74.046555	20.779165
74.060066	7621.65332
74.066315	64.647888
74.073563	35.010418
75.058212	72.08168
77.038025	75.69268
79.04731	29.090181
84.034386	27.849499
89.527534	19.442726
90.994118	11.20538
91.025208	48.230896
91.054123	22906.005859
91.060417	101.289886
91.065437	193.230774
91.43573	14.378022
91.744484	18.391594
91.850357	10.638553
91.911026	17.519897
91.952202	20.547243
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103.054878	109.027893
109.044594	946.888062
109.225876	13.863654
111.059769	177.101639
113.03994	292.145416
113.046471	56.899616
115.054726	65.496887
117.070129	79.132698
119.050148	50.683376
121.043129	43.986137
123.02005	28.818556
123.025543	43.488449
123.060181	209.251862
125.03968	1005.00061
130.121902	64.977547
133.04541	105.1707
135.060074	56.409088
137.039597	149.364304
137.076141	273.392548
139.017563	45.56855
139.055267	341.554016
141.035507	149.467453
146.054672	58.957207
147.061157	53.036522
148.069061	25.496075
149.040268	736.742126
149.045731	36.522381
150.049057	48.517948
151.054581	139.642532
153.033783	110.643524
154.039169	45.446316
163.051758	61.783424
163.090637	30.744524
165.070694	591.803467
166.065582	53.209831
167.050217	140.918259
169.194611	18.757612
178.066925	37.115646
179.051376	72.093109
179.085327	126.833443
180.07695	17.646751
183.081451	730.394836
188.060364	20.860512
191.086136	121.269562
208.154495	13.617009
209.096893	1171.961426
220.114365	55.266029
221.096939	1924.518677
221.115417	56.670845
238.110672	51.795753
238.123856	1448.255005
239.065811	31.145548
249.049866	65.126114
250.054977	25.544762
256.111542	29.735029
256.134766	2320.908203
257.131348	75.926239
267.057953	3615.255615
267.079285	37.390366
267.088287	25.381542
268.052124	26.769724
269.049866	33.259941
285.063416	76.323723
285.069	72.805084
312.195282	35.215328
312.201385	44.843513
313.101593	313.76059
1169.968872	12.285329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221079
PEPMASS=428.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dixyrazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3
INCHIAUX=MSYUMPGNGDNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221079
SCANS=9596
20.535727	11.0
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32.02079	11.0
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169.668915	11.0
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229.192184	1258.217285
229.629684	11.0
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254.767838	11.0
255.105576	133.0
264.291138	11.0
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336.215424	11.0
336.768585	11.0
408.858887	11.0
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496.297638	11.0
514.302612	11.0
535.284973	11.0
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599.194641	11.0
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654.178833	11.0
655.368408	11.0
675.495544	11.0
696.507263	11.0
718.834595	11.0
732.270691	20.0
743.996521	11.0
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784.318237	11.0
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903.96344	11.0
911.307007	11.0
1005.329956	11.0
1022.51355	11.0
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1071.31604	11.0
1111.495361	11.0
1119.342651	11.0
1183.848511	11.0
1217.26123	20.0
1296.949707	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221080
PEPMASS=371.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129314-29-0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1
INCHI=InChI=1S/C20H24N2O4S/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3
INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221080
SCANS=9597
145.076035	109.047737
146.079391	223.191391
171.120422	10.523815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221081
PEPMASS=389.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129314-29-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CNCC2CCc3ccccc3C2=O)cc1
INCHI=InChI=1S/C20H24N2O4S/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3
INCHIAUX=GHACVBCUANDNID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221081
SCANS=9598
44.688084	122.0
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243.080063	80.0
291.150665	75.0
371.143402	184.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221082
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lorazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(c2ccccc2Cl)=NC1O
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INCHIAUX=DIWRORZWFLOCLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221082
SCANS=9599
65.037766	158.676468
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277.010651	2123.340088
277.675995	34.443981
278.466309	32.091553
291.004761	118.667404
303.008362	2601.224365
321.020447	328.862579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221084
PEPMASS=518.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retapamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3
INCHIAUX=STZYTFJPGGDRJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221084
SCANS=9601
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303.230743	981.322205
518.330505	1880.084229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221085
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221085
SCANS=9602
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221087
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OKJHGOPITGTTIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221087
SCANS=9604
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237.09201	145.808014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221088
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1192348-73-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1
INCHI=InChI=1S/C14H13Cl2N3O3S/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20/h2-5,7,17H,6H2,1H3,(H2,18,20)
INCHIAUX=CVBJUEIAUOTXLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221088
SCANS=9605
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221089
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QKDCLUARMDUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221089
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221090
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=PHOCQBYGUQPMIB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221090
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265.154541	425.176483
345.187531	64.0
349.499146	11.0
356.187225	52.0
373.219574	86.0
383.844055	47.0
401.88916	11.0
402.217865	2232.937744
403.26944	42.0
404.217041	66.0
404.911163	12.0
405.76178	23.0
406.16684	34.0
495.37381	11.0
533.962524	11.0
598.318115	11.0
740.045044	11.0
754.436401	11.0
815.808472	11.0
836.992981	11.0
837.42926	20.0
846.324951	11.0
925.058594	11.0
965.606873	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221091
PEPMASS=420.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)
INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221091
SCANS=9608
80.049713	319.264587
86.041779	87.882309
98.039856	138.53447
99.051277	89.670403
109.044456	128.736526
111.05912	198.456482
246.045044	79.529663
305.134857	30.603844
313.077362	87.877518
331.087311	242.245911
333.12326	88.995537
333.13443	63.704266
340.110962	124.518036
344.093933	952.223816
359.14502	493.259064
360.116913	160.758072
370.117798	88.106979
370.135498	105.972801
402.16272	5024.578125
402.206451	34.317822
420.174896	50.593891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221092
PEPMASS=405.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMICERFONT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1
INCHI=InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
INCHIAUX=JFHJGXQFESYQGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221092
SCANS=9609
65.040329	81.254478
70.029182	76.99321
77.040794	136.121307
79.055405	141.3358
84.069183	192.608185
87.055458	675.908264
91.054802	462.690094
104.050117	74.138275
105.056747	89.940094
107.073235	89.727661
111.054352	71.284569
114.065269	74.40892
121.064766	1997.550537
121.071632	98.720734
122.060745	177.909012
123.055435	123.196846
128.07933	12.162379
132.068634	715.862915
133.053268	68.517426
136.075058	365.727386
143.062424	58.979954
145.074646	225.36673
157.074814	125.000046
160.08638	53.637276
169.07225	54.907917
170.071243	297.052887
171.086639	81.323433
172.087143	574.589539
183.074432	61.292084
183.091675	65.395615
196.074402	96.128708
197.080948	192.159836
198.09053	723.959229
209.107727	77.371117
210.11264	165.270187
213.099716	59.663738
238.109955	202.056839
252.126465	30.944292
261.106415	46.734669
263.105713	188.806946
268.142303	190.591797
275.12854	153.629913
276.124939	92.193596
276.13678	355.007141
278.127625	101.340637
279.124695	27.551035
279.132599	58.460442
283.129547	336.441101
287.132904	171.386826
291.148346	162.035583
292.144836	997.165527
292.156158	169.156311
304.132141	751.683899
305.127502	115.418396
319.155273	13321.678711
319.174652	92.392944
319.184784	12.780205
319.206696	12.960157
347.164124	42.282692
359.160522	133.717575
362.153107	74.594925
362.174957	60.809727
364.178467	69.658516
375.156067	112.703835
376.175598	106.426056
377.19632	71.971786
378.188782	53.901489
388.174469	250.83429
390.178772	568.443848
405.136108	26.29586
405.202911	28382.017578
405.228241	199.856781
405.672668	20.181047
406.410156	22.449015
407.003357	18.20364
407.164886	27.50588
408.227386	22.314209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221093
PEPMASS=322.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122665-70-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1
INCHI=InChI=1S/C12H16ClNO5S/c1-20(17,18)19-9-8-14(7-6-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
INCHIAUX=ANWIGCCRMNYDJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221093
SCANS=9610
63.000854	1000.452026
64.997765	100.463081
77.039131	121.197151
78.98954	148.360214
79.020912	114.272675
79.032814	16.347616
88.937126	18.520197
91.055122	223.826508
95.053329	27.578749
103.054031	256.870789
104.049339	59.996075
109.064034	53.901138
117.058777	198.584122
118.065598	674.87262
130.065689	171.365341
131.073929	370.041443
132.080215	1648.514038
144.080322	214.720642
146.060349	121.309921
146.072159	92.900101
146.095367	182.620438
148.039612	228.710175
150.053223	382.175903
164.069687	461.597168
172.074905	32.631794
180.057617	277.115021
182.072861	567.338684
198.037781	78.087219
208.052338	179.245209
226.064453	1555.383179
228.059036	67.995087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221094
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Botiacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21
INCHI=InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3
INCHIAUX=QXRUCDDVUMKOPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221094
SCANS=9611
44.053024	215.803436
58.067009	476.882111
58.99649	154.397263
61.011581	25.571888
70.066772	123.093758
72.082031	2355.514648
104.0532	538.920044
105.069962	87.571243
106.070198	71.629974
132.048279	109.004623
159.065735	160.317734
180.081055	181.775314
181.089401	66.232002
192.081711	130.787643
193.088455	4170.334961
206.096573	59.144505
207.104507	252.823044
208.097137	97.690063
208.112259	58039.386719
208.129318	424.285431
208.901855	14.559829
209.21907	32.121964
209.277466	20.520533
209.390381	18.941036
209.561508	36.454716
210.360886	39.212791
228.045639	34.302181
236.107285	8136.104492
236.130203	45.759674
237.122391	25.719851
240.082672	281.47702
268.078186	838.579773
296.097961	218.807617
296.11026	15212.447266
296.133759	80.396446
296.154358	15.626637
297.369476	23.318041
298.10791	195.151657
298.860168	15.77163
341.168945	236.045639
342.172333	69.317848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221095
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxybutynin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
INCHIAUX=XIQVNETUBQGFHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221095
SCANS=9612
38.022076	84.597694
41.041416	336.13205
42.037315	264.091736
43.021191	194.679779
44.052414	1069.481445
47.015388	954.216858
51.025536	238.450897
53.040382	206.748352
54.035774	1554.605835
55.055782	566.898987
56.050251	186.184174
58.066746	5855.678711
63.008984	100.353683
65.039825	40.628319
67.04184	97.553604
67.056206	344.914398
68.05088	1198.338867
69.034966	887.053162
69.071152	266.839081
71.049446	126.08474
72.081894	7847.218262
72.560944	20.579634
73.089035	399.034058
77.039307	1279.173218
79.055084	1780.377808
80.050591	784.582825
81.071106	385.619202
82.065498	706.995178
82.070778	29.601995
83.086891	154.251099
84.081161	108.386253
85.064957	74.671967
86.096748	390.070282
91.054863	2143.978271
91.062584	63.861
93.071304	142.88205
94.065811	1215.488037
95.073959	469.486938
96.09053	56.956554
97.028816	1470.940552
97.064278	47.873367
99.081497	73.300438
103.054367	132.04747
105.033592	4707.308594
105.04422	62.142086
105.070732	145.599548
107.049034	3174.131348
108.028229	56.282879
108.08136	466.585175
113.02346	83.528687
117.070793	248.714066
121.064911	60.734573
122.096344	225.695328
124.112427	1229.084351
128.060989	208.519119
129.069229	937.100525
130.084991	18.941669
141.069702	150.723663
142.12233	4611.257324
142.134644	44.124184
142.143326	56.337788
143.086563	258.262787
143.118622	42.833954
145.066132	58.16264
157.06572	66.535751
166.078293	58.328213
171.116791	690.394775
173.059052	62.265873
185.058472	65.964714
189.127625	880.985596
197.132141	59.783649
199.112106	272.871094
203.070267	86.520149
258.148041	180.333633
267.138702	34.854198
340.228821	344.345642
358.237305	1591.674194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221096
PEPMASS=510.985
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lufenuron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
INCHIAUX=PWPJGUXAGUPAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221096
SCANS=9613
140.03064	810.721069
141.014343	8810.305664
158.041031	6581.224121
158.058105	59.071285
327.972809	234.768921
327.979095	176.361511
329.96701	276.864044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221097
PEPMASS=419.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benazeprilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
INCHI=InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)
INCHIAUX=MADRIHWFJGRSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221097
SCANS=9614
29.166246	11.0
37.83699	11.0
38.966774	80.0
62.023708	12.0
87.046989	65.0
117.364204	11.0
138.862442	11.0
146.00531	102.0
146.577087	11.0
149.093979	106.0
149.134247	82.0
176.754242	11.0
211.276306	11.0
244.671692	11.0
259.499878	34.0
259.60614	43.0
267.291901	11.0
314.784851	11.0
354.130096	11.0
361.473999	11.0
382.322388	11.0
420.165253	106.0
466.051971	11.0
607.589417	11.0
782.45697	11.0
1028.601929	11.0
1050.377075	11.0
1070.508789	11.0
1207.465576	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221098
PEPMASS=397.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benazeprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
INCHI=InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)
INCHIAUX=MADRIHWFJGRSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221098
SCANS=9615
41.041691	234.249069
55.020206	147.535339
56.02261	83.324463
56.05167	755.801025
56.268837	17.34211
63.025509	38.49622
65.040123	729.69458
68.050903	268.562744
88.040253	362.341034
91.041351	77.909584
91.054749	47972.761719
91.066299	839.103821
91.503128	19.831621
105.070618	88.970695
106.065483	453.520081
108.081573	69.21936
109.065453	324.378845
114.055092	146.556091
115.054047	964.001831
117.057518	790.687866
117.069969	9381.869141
117.080666	152.118347
117.826813	83.330849
117.997604	32.214577
118.065521	78564.96875
118.077667	1924.772339
118.230148	15.934508
118.380478	190.056961
118.387314	168.480408
118.66024	20.572723
118.884056	23.764296
118.957458	18.460152
119.188416	12.98067
119.694122	12.356694
120.080635	1992.952393
130.065216	14029.098633
130.07814	120.761528
131.06424	65.092606
133.087662	1038.518799
135.079758	70.223183
136.07576	941.907288
142.063675	343.325226
143.072952	627.634094
144.080795	15805.583008
144.092773	107.633949
144.794418	10.519789
146.060272	793.665894
146.096268	6005.226562
154.065125	264.694977
156.080597	310.917084
157.077377	147.708176
158.097458	116.855133
159.09169	48.920811
160.075363	145.777344
160.112305	111.834755
161.10582	23.548765
162.09166	3231.183594
164.07103	6983.552734
164.59079	31.148355
165.205917	15.562657
171.092697	743.269409
171.104279	97.169754
172.07489	787.090698
172.112488	492.864868
174.091599	203.347061
176.070526	152.66983
183.09227	90.223709
185.107742	103.279602
188.070663	576.644104
190.050552	70.702263
190.086517	33795.097656
190.102493	200.203033
190.812363	40.105488
191.113739	12.231496
191.409012	15.364125
191.571625	31.616163
192.066345	36.884708
192.100891	226.489761
202.086166	46.922413
217.097351	112.419159
218.082275	199.694061
218.118088	391.939545
235.107452	1015.017395
247.108826	617.1297
280.135376	252.063156
291.187286	43.712559
305.165466	199.676453
323.172028	202.886459
323.18161	150.600891
333.161072	193.385544
335.178223	58.481163
351.106537	28.112411
351.122375	50.723412
351.14621	161.798828
351.170349	47078.742188
351.191284	333.715942
352.192535	124.280388
352.199524	89.899284
352.372498	38.570507
352.871582	15.914796
353.066895	23.04505
353.082886	65.457436
397.176788	618.899963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221099
PEPMASS=302.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NKTAFXWATXRMNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221099
SCANS=9616
41.029137	287.600739
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213.945953	380.888
214.979294	64.926025
215.962051	1746.586182
217.957047	63.098789
226.956467	36.914268
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255.982086	287.886658
257.02594	28.952597
270.875031	68.402534
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271.003571	37268.464844
271.024139	243.401688
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271.995239	154.121353
272.03598	27.296831
272.526306	22.766251
272.6203	19.52813
272.950989	25.708557
273.000702	6662.826172
273.015228	106.489479
284.033508	174.253143
285.040527	59.268055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221100
PEPMASS=412.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BTBFXLRQGPHRGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221100
SCANS=9617
39.026512	271.074707
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116.007233	909.236267
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142.01535	55.331589
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156.02095	11595.527344
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162.09288	465.346436
168.021042	4366.063477
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170.000381	87979.265625
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170.117065	2112.426025
171.436829	35.191509
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171.997787	7345.137207
172.015823	1548.210571
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180.058701	174.441727
184.015762	1935.084595
184.052811	374.479919
187.141815	162.157028
190.086365	1268.047485
196.051804	611.8479
198.068466	3184.557373
200.065903	452.414215
208.045532	26.323036
208.052902	1735.787231
213.124527	158.818985
226.045456	86.222069
226.063873	81208.875
226.081635	1546.384644
226.97084	23.379618
227.291199	40.423939
228.059479	7059.949707
228.074371	166.974899
309.127502	124.256248
309.134521	316.808838
412.200775	1783.32019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221101
PEPMASS=320.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161880 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C18H25NO2S/c1-3-17(22-16-7-5-4-6-8-16)18(20)21-15-11-13-9-10-14(12-15)19(13)2/h4-8,13-15,17H,3,9-12H2,1-2H3
INCHIAUX=HOVVTKGSYSJEIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221101
SCANS=9618
37.011524	85.891251
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124.1008	78.479431
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196.133057	3453.201416
210.147552	117.652588
211.156479	258.209412
320.166992	3172.442627
321.191101	52.413868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221102
PEPMASS=332.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfisoxazole acetyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1
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INCHIAUX=JFNWFXVFBDDWCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221102
SCANS=9619
96.044838	57.530273
134.045258	197.447617
176.055008	473.443329
196.00383	50.474335
262.062042	230.498169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221103
PEPMASS=398.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
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INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221103
SCANS=9620
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221104
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenbendazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1nc2c(cc(Sc3ccccc3)cc2)[nH]1
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INCHIAUX=HDDSHPAODJUKPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221104
SCANS=9621
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270.334778	11.236373
300.079559	1088.263306
300.08902	138.471298
301.075317	27.710764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221105
PEPMASS=447.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1
INCHI=InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3
INCHIAUX=NPLHDPAQRZJWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221105
SCANS=9622
43.021355	89.939049
51.025253	151.059814
55.019894	2680.991211
64.980515	1644.364868
67.019615	81.4991
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80.97406	202.691574
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93.009056	40.954502
95.024269	2948.890381
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98.983971	448.180511
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102.995499	168.779236
105.033813	11148.293945
105.045914	122.193726
109.004677	341.233307
111.020622	578.666687
115.053741	531.890869
118.989357	2909.092041
118.997559	113.475777
119.049507	182.12529
121.004555	294.169098
125.014008	79.046753
128.973434	472.793793
131.049011	538.385742
137.001083	282.565857
145.064255	133.541428
146.983932	225.489548
148.999756	130.079803
156.979721	8666.96582
163.03389	66.740181
170.962112	55.916763
173.071136	871.941772
174.990112	43828.65625
175.00592	317.045105
176.210892	10.447539
181.041855	603.622803
191.025574	851.562744
193.001099	5371.352539
193.024429	37.964497
197.036774	148.58168
199.015533	330.471405
199.053085	142.057404
200.970444	130.495819
203.021576	916.409424
207.02977	61.872684
209.035812	3860.717285
221.030716	42.288055
225.03064	274.434692
227.045914	692.133179
231.052994	139.822388
235.026596	884.245361
237.067398	435.151154
253.037766	40649.296875
253.056091	292.246338
263.05365	81.395927
270.992218	587.357239
271.047699	28.873341
281.06842	5279.826172
283.109802	130.30603
289.001129	1849.021362
307.012695	1923.281372
309.100647	1214.750488
335.043762	160.471741
336.046112	106.473701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221106
PEPMASS=442.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 579 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221106
SCANS=9623
43.020905	125.47628
55.056324	67.79422
56.051952	333.625275
65.040558	121.14315
67.055298	44.67746
69.045532	141.213715
70.06588	41.756824
72.046257	46.172184
77.039505	1401.736694
82.065872	2499.058105
82.07328	117.717865
83.060242	33.023796
84.080811	190.157379
84.087006	55.38689
89.038643	66.468742
90.034523	173.206772
91.053291	71.340523
94.06559	132.228943
95.04982	112.390007
95.061745	56.948666
97.038055	87.696907
97.064194	31.531542
105.033684	8615.551758
105.045265	129.364319
106.051186	65.620277
106.064766	72.099701
107.060745	185.864471
108.081696	78.820801
117.044182	768.934814
117.055168	60.656437
118.028717	47.128922
118.066147	98.426491
119.060722	346.850983
120.045181	98.048622
121.027931	292.206543
131.06041	214.270523
132.044785	109.432838
133.07692	186.623047
134.04895	53.961388
134.06192	96.259315
134.070938	383.830292
134.081696	85.71283
135.055466	57.877876
135.090973	102.333565
144.044662	55.434875
144.067795	178.182114
145.039749	3663.609375
146.051346	59.224785
157.073044	68.829857
159.056335	73.619713
160.057053	38.698826
161.070343	63.234455
162.076996	64.918427
162.102661	560.693787
163.04982	773.61676
163.057114	32.085884
169.077347	112.791969
170.083908	755.217896
172.060913	63.724926
173.071106	145.832642
174.06749	49.942268
180.113297	52.425694
183.054855	50.459774
183.092682	278.863556
194.083511	60.520775
197.068558	41.718414
197.10759	33.201569
199.050873	58.618179
201.065903	60.699322
202.068588	36.840443
204.114105	54.461514
205.122025	128.807999
209.068527	43.136597
209.108566	54.645149
211.087677	144.212494
223.088364	55.7346
225.102951	346.472626
225.123383	31.336405
237.102066	230.297379
239.081116	693.630981
239.118073	126.361671
240.124969	30.246695
254.122879	51.019367
254.131104	52.458355
256.143951	398.188843
265.09668	241.244629
280.144043	734.980225
280.15506	54.801407
282.12149	321.882263
282.130524	78.989708
289.105255	31.040226
296.138916	229.272629
298.152985	714.931213
299.150665	27.615021
299.16394	48.909157
318.109497	155.64212
319.104126	58.691055
319.118774	795.396118
324.133698	1351.467773
325.143127	49.057381
342.144104	319.933105
343.119568	117.187683
355.118317	53.10564
356.118011	27.737322
357.134888	1059.952271
358.144623	37.02235
369.13385	134.966049
371.146301	166.823868
371.152527	102.667984
372.179565	102.483353
383.150635	3406.222168
383.18161	28.04669
384.491638	28.814287
398.162048	1189.597534
398.196014	88.589226
399.157562	82.544472
399.962555	30.970263
400.176575	26833.523438
400.200806	70.071571
402.1763	44.198048
402.188934	45.47279
414.187866	44.327972
415.195312	29.793875
424.173737	41.224762
425.18222	34.935696
442.187164	12292.611328
442.211182	82.118401
443.217072	28.406277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221107
PEPMASS=464.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 579 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221107
SCANS=9624
464.154449	11.574638
464.168854	385.795715
465.166016	28.719791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221108
PEPMASS=465.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221108
SCANS=9625
144.05545	57.076084
393.167358	2624.648438
393.19223	38.788273
393.225739	53.072121
393.241302	72.53463
421.199188	169.823364
437.194214	109.992805
465.111267	35.538742
465.187805	8604.025391
467.137573	16.059652
467.178314	57.930031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221110
PEPMASS=443.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221110
SCANS=9627
41.041649	250.346054
43.020744	3074.084717
43.028149	63.472961
43.057232	538.030884
55.020061	600.262207
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57.035973	93.710762
67.055611	124.350044
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81.033798	107.038094
81.070564	449.119324
83.014168	116.757957
83.049141	241.629395
85.029366	90.158493
89.037895	53.65947
91.05468	1867.838501
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93.070068	1912.922119
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103.053749	1085.651611
105.034081	1481.547485
105.070023	3183.209961
105.085014	53.217777
107.049515	2908.435791
107.057907	151.997208
107.084976	101.937706
109.028442	56.002563
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115.054565	929.086365
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131.049057	2512.841064
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132.97641	78.860237
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166.064087	165.982422
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190.247849	15.317977
190.56781	31.716227
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191.106155	5235.97168
192.202805	15.813326
193.051056	60.779301
193.08638	194.701675
194.127579	77.87336
195.063919	209.824402
195.099899	94.903816
203.069672	109.900047
203.105576	605.756592
205.060089	587.738037
205.084732	151.996857
205.123016	639.288513
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219.13887	63.695423
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231.103317	98.878143
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233.080414	160.417786
233.155533	190.736435
235.096008	2855.516357
249.112427	115.278336
249.147415	597.723755
353.178345	128.048111
355.148163	117.161934
355.188782	492.440735
355.220032	40.117661
371.175385	30.011244
379.18631	178.562164
383.188019	111.057785
397.20047	3331.734131
402.201813	59.138824
425.200317	110.693367
443.204712	1379.495117
443.236633	101.597649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221111
PEPMASS=374.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1192348-73-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1
INCHI=InChI=1S/C14H13Cl2N3O3S/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20/h2-5,7,17H,6H2,1H3,(H2,18,20)
INCHIAUX=CVBJUEIAUOTXLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221111
SCANS=9628
62.990257	2024.155762
77.038704	4921.998047
89.036942	137.546021
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105.04586	118.813026
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128.014191	85.597107
139.030853	156.029373
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169.959076	375.806213
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202.939941	17.064735
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203.009521	232.655014
204.781464	14.201447
204.989487	5134.117188
248.997482	316.108582
250.992767	155.547256
251.013626	87.273422
276.991119	943.035583
278.001221	6204.783691
278.992828	255.52681
279.998016	1762.191406
331.006958	1087.57251
333.00415	287.022552
356.987244	1167.092651
374.011353	2342.885498
376.00946	594.577454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221112
PEPMASS=261.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ropinirole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)CCc1c2CC(=O)Nc2ccc1
INCHI=InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
INCHIAUX=UHSKFQJFRQCDBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221112
SCANS=9629
39.023384	692.631836
39.029438	33.062031
41.038982	1099.845093
43.054886	2163.205566
44.04998	2715.487061
58.065655	1661.319092
66.046013	147.011551
72.080833	7712.529297
72.088974	107.426361
72.360573	47.996075
77.038269	1756.392212
79.054436	2365.341797
86.096252	13767.373047
86.308212	80.151207
89.039085	117.062027
91.055077	1036.797852
92.049347	523.562195
95.049927	83.972855
102.127045	195.438019
103.053741	1944.816895
104.049149	901.620422
104.073868	130.86438
105.069801	10904.787109
114.127594	33991.109375
114.141846	237.833435
114.759697	30.034885
115.027908	38.531013
115.054359	4877.961426
115.104263	26.286819
116.049843	307.596985
116.077972	75.709251
117.057404	8624.291992
117.070282	1226.895508
130.064743	1873.515625
132.04071	25.069771
132.080627	22845.728516
132.089828	144.340088
133.050842	110.519348
142.065811	336.000122
160.07515	13174.427734
160.08992	177.348846
261.197083	1541.224243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221113
PEPMASS=420.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)
INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221113
SCANS=9630
80.050964	71.260979
87.046326	53.613388
316.099823	17.667288
331.087555	23.769981
332.095459	22.546478
333.126617	43.573349
342.11441	74.365211
344.092285	75.567863
344.097351	353.577789
359.143738	65.814255
360.119537	51.303669
370.112122	81.001587
370.137054	48.856758
402.160736	1534.590698
403.166901	251.536362
404.449707	11.871715
420.172485	81.804596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221114
PEPMASS=405.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMICERFONT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1
INCHI=InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
INCHIAUX=JFHJGXQFESYQGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221114
SCANS=9631
41.262924	78.939705
44.050529	69.050781
54.034531	79.215805
70.029259	60.073509
77.039322	136.116623
84.068451	116.791428
85.038765	33.952633
87.055595	492.99707
91.054207	588.293701
92.065918	52.130867
93.057159	148.528839
95.061066	56.578629
107.048462	125.740517
114.066948	68.271576
121.064873	1264.519531
121.076996	66.267647
122.059547	92.406029
122.064445	96.576385
123.082077	88.456123
127.072624	18.482679
131.058136	84.28196
132.068481	273.596832
133.05394	46.268963
136.076004	266.487793
138.066498	45.085186
143.072769	41.401276
144.06395	106.847412
145.077194	73.164215
146.084076	57.505466
148.076111	36.747948
156.072601	131.090302
157.062119	56.004799
161.082535	32.493057
169.077362	69.882195
170.071808	111.551399
172.086029	240.982956
182.070999	101.266823
197.081253	199.744034
213.103745	14.563839
223.087585	49.311535
236.11525	124.366249
238.11174	71.095367
251.119675	177.289078
253.119293	40.195595
253.131668	42.435982
265.112183	24.876755
266.123474	31.606325
268.146515	108.446434
275.12796	188.499283
277.118378	45.064327
278.12796	137.615204
283.125214	121.385956
283.132019	132.411301
291.143738	38.273678
291.150208	103.115768
292.143707	738.800354
292.153534	175.666885
292.16095	15.072084
294.162598	334.264343
303.123169	52.460678
304.129272	326.891541
304.136597	239.420456
319.155365	11316.388672
319.177124	81.378502
320.17038	28.812862
361.167389	85.958549
361.178223	79.47142
362.181061	139.421997
364.179443	94.127113
375.156281	207.684586
376.175415	25.38706
378.191162	235.019409
389.174591	176.153183
405.131683	30.285145
405.188232	306.15625
405.203491	19751.951172
405.220978	100.434982
405.227325	42.056725
405.233398	10.376301
407.194763	10.270262
407.216675	99.236946
407.602722	12.77034
409.116211	15.289308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221115
PEPMASS=322.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122665-70-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)OCCN(CCCl)c1ccc(C(=O)O)cc1
INCHI=InChI=1S/C12H16ClNO5S/c1-20(17,18)19-9-8-14(7-6-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
INCHIAUX=ANWIGCCRMNYDJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221115
SCANS=9632
63.000435	383.0
64.996735	144.0
80.05722	70.0
103.053055	168.0
103.058861	11.0
118.063408	224.0
119.075844	114.0
130.067688	65.0
132.079803	784.0
144.080399	143.0
146.060974	157.0
148.041718	90.0
150.053131	325.0
156.080383	103.0
180.058945	103.0
182.056061	91.0
182.073013	385.0
208.053375	135.0
214.046097	123.0
226.063232	172.0
244.048676	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221116
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Botiacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21
INCHI=InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3
INCHIAUX=QXRUCDDVUMKOPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221116
SCANS=9633
44.050007	224.590958
56.049671	23.42902
58.065273	463.017731
70.063477	42.821083
72.080933	1934.355469
86.989761	83.79628
104.052589	872.125488
105.069572	57.465523
115.052986	55.740181
130.065033	31.392221
132.048508	162.721252
167.070938	34.59362
193.088623	3084.29834
193.099564	30.531988
207.105576	466.553833
208.01535	39.029057
208.049423	15.471751
208.072083	30.582075
208.100815	96.020905
208.112396	40537.703125
208.128616	406.566833
208.140076	37.299572
208.2453	17.235804
208.934525	32.340191
209.044586	15.432573
209.063293	14.90885
209.130035	14.561843
209.208618	10.76659
209.251648	15.127452
209.451416	25.223553
209.597397	20.796036
209.794144	35.586376
209.897369	21.895136
210.758911	20.343161
211.094467	14.14299
225.060455	201.599792
226.064636	49.390293
236.10733	6100.585449
236.125702	49.323982
237.102585	119.449921
237.125443	14.442068
237.393982	13.068562
240.084015	217.25769
240.087646	21.982576
268.078949	354.920593
268.08725	107.45488
296.078369	16.189238
296.098297	98.964569
296.11026	11463.912109
297.1008	65.452072
298.103241	129.742157
341.154205	42.824417
341.166656	306.978241
341.174744	106.64193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221117
PEPMASS=273.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1055412-47-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(C=C2C(=O)Nc3c2cc(Cl)cc3)[nH]1
INCHI=InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)
INCHIAUX=XLBQNZICMYZIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221117
SCANS=9634
80.051598	124.2463
94.065033	262.765015
106.065521	196.310654
107.073242	397.265656
164.025436	108.164383
168.078568	129.861374
181.085083	93.451004
182.099472	54.46225
195.094009	81.750778
205.078354	81.722107
209.108734	163.199448
220.102234	52.272293
221.108673	446.539246
222.080765	123.119667
229.053741	80.635246
230.138565	58.998669
231.030411	54.72541
231.126801	43.704021
237.101837	243.820175
238.040527	76.506866
238.109573	1495.365967
238.129135	29.729696
240.044312	36.266022
241.051727	82.337364
245.079575	63.651699
255.060287	22.550318
255.068298	77.486015
256.050812	110.220894
258.055054	793.283447
259.046478	57.267155
273.079468	291.071381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221118
PEPMASS=397.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benazeprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
INCHI=InChI=1S/C22H24N2O5/c25-20(26)14-24-19-9-5-4-8-16(19)11-13-17(21(24)27)23-18(22(28)29)12-10-15-6-2-1-3-7-15/h1-9,17-18,23H,10-14H2,(H,25,26)(H,28,29)
INCHIAUX=MADRIHWFJGRSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221118
SCANS=9635
91.05423	8894.003906
115.054924	374.545685
117.069679	1742.043457
118.065056	14514.25
118.075531	215.004364
118.893852	40.791306
120.080803	236.457626
130.065216	1946.353638
131.073151	2896.07959
132.072693	272.892029
136.075806	351.706512
144.081192	3305.897461
146.096344	1229.875122
162.090942	737.06781
164.070175	2204.985352
171.094803	152.995636
172.114197	120.649994
190.085709	9501.883789
218.116852	91.175003
247.107986	161.875015
351.170227	16331.864258
351.193665	88.253265
353.685059	24.81304
397.176636	304.528229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221119
PEPMASS=402.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mafoprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1
INCHI=InChI=1S/C22H28FN3O3/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)
INCHIAUX=PHOCQBYGUQPMIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221119
SCANS=9636
33.103951	72.578857
42.034176	1439.438965
43.018562	76.641365
43.054802	259.405792
44.051014	258.864624
56.04987	3109.536133
57.069412	16.37398
58.065727	352.898224
69.069504	126.321609
70.065346	24703.279297
70.07534	328.398468
70.30616	34.39426
70.996933	14.621803
71.062965	83.543472
72.080986	725.499878
77.038368	260.202301
81.070221	116.740669
82.064507	413.096954
84.080765	2975.834473
86.096992	343.648499
86.103714	81.924149
91.053986	767.257874
93.031807	114.178146
93.059296	122.023453
94.065056	221.553879
96.083817	157.885178
97.077995	113.193405
98.083984	396.0
98.096642	7154.376953
98.106209	130.056992
104.049126	110.951065
107.049278	77.760262
109.04483	1294.98877
109.052368	305.134277
110.060242	820.981506
112.11248	112.741257
117.05835	235.036591
118.065262	493.550507
121.042297	219.259247
121.052399	375.743805
121.089355	37.01503
122.03997	7289.299316
124.037239	171.374435
124.05574	1632.406006
124.075829	733.335327
124.095406	103.893852
131.049744	181.765488
131.073761	81.397339
132.08078	246.554077
135.047348	338.744049
135.082565	206.879501
136.048157	166.912033
136.054993	488.849945
136.076965	137.714081
137.046799	852.02594
138.071091	6433.578613
138.08194	151.403091
138.089767	82.74958
145.07399	32.441299
148.05162	77.125053
148.075027	1117.983154
149.058197	272.652161
149.083847	2090.2771
150.071442	14167.466797
151.067932	88.77285
152.084656	532.047668
153.057312	113.052094
162.071014	393.766907
163.066925	136.797363
163.093552	53.553371
165.08197	1592.332642
174.092224	80.401031
177.07933	200.661636
178.090088	4750.407227
178.106674	194.291382
180.101562	1726.178833
181.073853	218.023102
181.087219	507.819122
181.113739	768.029968
181.119827	212.68782
190.086243	396.489929
192.104858	183.357468
193.050842	24.728872
193.113846	23813.992188
193.131882	86.068672
193.893448	26.995138
194.08165	1096.800415
194.106461	74.985207
194.375122	41.111385
204.1035	213.682617
207.090027	83.203308
207.129349	797.143921
208.098099	228.480103
219.128616	362.882172
221.144882	6529.52002
221.167068	102.152557
221.176666	12.480112
222.112396	1794.098389
237.126175	129.13797
247.14502	97.231491
265.155884	583.839722
311.156281	73.414284
343.179932	50.825756
360.206055	452.529663
370.19101	185.705719
372.174286	111.957352
387.195984	24.387669
400.198944	101.003632
401.202881	35.544731
402.219086	15208.037109
402.245728	101.561081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221121
PEPMASS=302.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1
INCHI=InChI=1S/C12H13Cl2N3O2/c1-3-16-5-8-17-10-9(12(18)15-2)6(13)4-7(14)11(10)19-8/h4,16H,3,5H2,1-2H3,(H,15,18)
INCHIAUX=NKTAFXWATXRMNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221121
SCANS=9638
41.026531	166.216064
42.034325	1018.418579
43.030273	22.040968
44.013161	34.256615
56.050095	35.00116
64.961288	39.326515
68.013855	61.908184
68.049141	109.194893
69.008347	49.308994
69.057312	336.454834
70.065392	2222.949707
70.072105	167.353302
71.062248	57.281658
72.983627	135.781265
82.944893	34.727226
96.04425	54.005672
96.984184	146.438049
123.995392	314.482361
130.943726	68.330917
132.960587	1933.712646
132.97525	39.903782
133.968216	64.812782
134.957535	137.601959
135.993698	55.799622
145.075623	44.071724
145.956223	337.11377
146.94043	185.687302
147.967987	41.622349
151.002914	44.501156
151.990601	236.233643
153.98793	31.08943
155.059769	21.290781
157.959335	21.62985
158.939941	303.074799
159.97142	766.329407
159.979523	59.225677
160.934982	40.051491
160.955017	1152.071045
160.968369	23.689592
162.952026	55.786022
166.004807	39.128269
167.009857	59.595177
173.951111	1232.974121
174.937134	209.33754
174.958374	99.858093
179.000137	67.83326
180.021057	46.577293
185.95192	94.500893
186.982834	30.111681
187.968643	142.526825
199.966171	346.01712
200.948486	30.839304
201.941315	35.687382
201.946335	305.529266
201.962784	36.601765
203.960495	261.475708
207.034378	29.255821
209.0242	22.281107
213.944626	63.213253
214.976852	78.803101
215.9617	788.820801
215.972534	78.136032
217.959488	143.686447
219.009537	13.278076
227.959442	220.335953
227.984665	70.823494
228.996567	40.138828
229.977371	283.308502
242.969162	150.433395
243.994003	99.692108
244.983917	41.92083
244.992874	50.776405
245.987488	86.083694
253.969513	38.793518
253.975967	170.114059
255.980713	155.955917
257.984558	48.980984
270.991364	71.934586
271.003479	23572.689453
271.021759	53.448311
271.083923	25.594475
271.925537	23.401253
271.991821	73.324829
272.032715	22.234474
272.235687	12.876167
272.671814	10.632127
272.697662	19.861347
272.72998	18.667011
284.035522	119.082214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221122
PEPMASS=412.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dobupride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1
INCHI=InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25)
INCHIAUX=BTBFXLRQGPHRGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221122
SCANS=9639
39.023235	129.490631
41.039738	149.174576
55.018654	36.771439
55.054501	982.503906
57.069954	905.059937
59.049019	207.094315
70.065079	691.607178
73.027916	108.196541
79.055008	81.99807
90.032166	47.349506
93.055695	137.582184
96.080994	230.878235
98.096046	3519.898438
106.029648	76.204582
109.052086	65.516655
114.010132	2767.786865
116.007271	71.320076
128.027451	176.062897
132.045853	46.399048
133.052811	525.948181
140.025497	266.672668
142.005585	2140.567871
142.02182	99.111664
144.001572	257.818726
144.021149	147.564133
145.026169	84.189362
146.018768	56.295704
149.044998	73.04892
156.021378	4086.662109
156.040146	46.980919
158.018646	555.656982
162.056213	53.015335
162.091766	328.856689
163.098831	403.647308
168.021088	2062.619629
170.000458	30958.816406
170.01506	329.8992
170.117401	1205.705688
170.698196	20.848978
170.792603	65.531677
170.847733	23.213734
171.996994	3850.073975
172.015472	507.485504
173.084732	195.783447
173.097168	43.290268
180.058426	169.054092
184.0159	1323.865723
187.14267	431.796875
190.086624	532.150085
196.052887	71.531059
197.022812	110.472565
198.067947	885.856506
208.05368	622.499512
213.124359	88.947838
225.859238	23.594704
226.063263	34778.195312
226.079742	45.08041
227.36293	16.702246
228.060028	4820.674316
228.215927	28.563231
309.134979	161.482162
412.172424	100.829208
412.199829	657.429443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221123
PEPMASS=320.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161880 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C18H25NO2S/c1-3-17(22-16-7-5-4-6-8-16)18(20)21-15-11-13-9-10-14(12-15)19(13)2/h4-8,13-15,17H,3,9-12H2,1-2H3
INCHIAUX=HOVVTKGSYSJEIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221123
SCANS=9640
37.008232	79.911812
38.015415	109.412872
39.02298	158.539993
41.038834	354.996368
42.034252	439.031372
44.0495	660.316345
44.979786	889.50061
55.05402	130.367569
56.049694	293.617615
56.055279	158.504898
65.039139	534.063721
67.041893	142.974533
67.054436	7686.900879
67.061081	77.565636
67.622177	25.36274
68.049698	1556.335693
68.979858	28.226404
69.068893	47.196831
70.065125	1595.145142
73.010811	1942.683472
75.006866	46.169125
77.038513	2272.161621
77.046982	54.886898
77.775215	23.5228
79.054604	416.939819
80.049881	362.295898
81.069489	190.500122
82.065048	2054.314941
83.073029	2800.983643
91.054436	2451.029785
91.064377	55.397018
93.069939	6505.868652
93.07666	181.627899
94.065285	838.536621
95.04908	146.494629
95.085342	1617.832397
96.08078	13430.853516
96.094604	150.357956
105.045074	121.095161
105.069168	120.941498
107.085083	68.362564
108.080215	269.386017
109.010376	4705.598145
109.021461	44.617622
111.027	170.461594
112.076721	77.45269
115.054016	103.174431
116.0588	66.813545
117.070076	385.765808
122.096153	179.746857
123.026268	5176.494141
123.038673	124.539452
124.09536	78.531548
124.111946	31758.0
124.126923	246.27739
124.44429	10.915332
124.655441	13.405987
124.690598	22.124674
124.989487	10.117858
125.010429	14.636988
125.166428	32.091747
126.429359	18.508953
131.262344	17.272442
134.01944	103.372643
140.106003	538.640564
142.123474	1469.202271
149.041962	2324.470215
149.057907	76.000664
151.057327	4120.986328
152.057404	61.105778
153.054962	77.799553
196.133362	2179.382324
211.156113	271.266998
320.167419	2317.179199
320.184113	106.28817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221124
PEPMASS=398.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221124
SCANS=9641
53.039352	44.749176
65.038452	374.305054
65.046486	30.588188
78.034531	279.035095
80.049454	2674.760986
80.055542	39.714085
80.764328	14.37242
81.045341	30.43338
81.069382	25.631306
92.049515	2624.90332
93.044449	171.88916
93.070343	32.728756
96.045021	54.310307
105.04483	474.354492
106.028122	445.569733
106.064888	186.688705
107.060356	483.015594
108.043434	159.250137
108.068184	871.688049
118.052231	62.166359
121.04023	345.430054
124.040352	76.119995
128.049347	41.458786
130.064636	47.284775
133.039352	794.951538
140.047531	28.907621
157.07608	170.718964
157.088486	44.451542
160.112076	384.685394
167.05954	223.16954
169.074112	274.270844
183.056839	81.353561
183.079559	277.590851
183.086472	65.996338
183.090927	32.785095
184.074844	25.51482
184.087326	1272.499268
185.072098	115.101288
194.071198	42.620483
195.055557	81.567627
211.073456	55.819683
212.022324	30.125725
212.081863	14709.140625
212.099701	19.581083
212.106552	25.082306
212.993729	10.740314
213.077637	126.466446
213.09433	45.465759
213.244019	12.112288
214.098114	17.318478
306.144287	81.11441
353.17688	27.538507
371.186401	626.870667
380.181732	56.780495
398.197327	4302.037598
398.222717	25.281803
400.196838	18.902773
400.21521	24.685234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221125
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Testololactone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
INCHI=InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3
INCHIAUX=CNIXJDVUMXTEKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221125
SCANS=9642
41.039082	79.801674
43.018436	36.911999
55.017368	77.949883
55.055408	12.454844
57.033039	28.754581
65.038628	139.198502
67.053947	39.475494
69.070107	173.924484
77.038521	157.226654
79.054413	259.288574
81.069717	351.839355
83.04908	263.718719
91.05439	221.760162
93.070038	234.567505
95.048149	28.881914
95.084343	75.044502
97.065018	1742.519409
103.041679	45.925377
104.036102	320.752441
105.069366	185.176804
107.0868	98.346802
109.011978	201.215317
109.06385	208.906204
111.006783	99.814903
119.085228	157.684647
121.064163	132.761429
122.003738	41.259308
123.079063	213.243668
128.062439	52.317692
131.047836	319.344971
133.101715	83.280418
145.101944	119.296997
147.11676	323.118774
149.094604	25.330751
153.068527	35.240231
154.061996	29.798452
156.093964	30.633272
157.099823	117.068977
159.042877	1677.017456
159.116196	77.915329
160.03598	83.157463
161.096725	23.726919
161.128555	41.463425
163.111984	17.961327
164.115356	43.912216
171.118362	89.935234
173.095047	13.384398
175.111221	22.948513
185.133057	29.759592
187.112976	19.063168
189.129837	64.620361
190.010056	44.965031
192.003433	98.136055
201.126999	37.020332
207.136444	21.325109
215.139679	34.263283
221.153259	14.204147
225.163834	18.262327
227.143616	60.023666
243.060883	36.72543
249.163895	15.827336
268.056549	225.737793
268.993317	27.18609
269.043457	138.40831
269.057343	2926.443115
270.050323	1922.231812
271.0448	113.250679
285.183075	35.885296
302.073456	21.435282
303.196808	64.605072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221126
PEPMASS=447.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1
INCHI=InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3
INCHIAUX=NPLHDPAQRZJWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221126
SCANS=9643
43.017593	45.220997
55.017807	1070.068604
55.022644	14.484046
64.978775	811.567932
64.98156	10.569523
77.038712	910.447083
80.973511	14.130067
82.989441	1704.045166
91.053925	153.94516
95.023682	1172.52063
98.983238	166.553391
100.979179	135.730286
102.992722	14.089745
105.033524	4131.787598
105.046204	14.417542
109.004105	64.771339
111.021095	249.636658
115.053261	134.194229
116.064743	29.299589
117.069664	110.422157
118.989632	841.159485
119.004219	45.003418
121.005112	90.317665
125.014603	49.710583
128.061508	191.73819
128.974274	102.948196
131.049316	344.987518
137.000076	14.146271
143.05069	45.266296
145.064026	82.030487
148.9991	35.309937
156.979858	2947.271973
156.991791	177.531235
163.02858	117.201866
173.071243	185.332397
174.990219	15278.005859
175.005737	28.729275
175.695816	10.328133
175.976059	37.312103
175.986099	22.419849
181.041962	134.315842
185.037979	80.319633
191.024979	408.959656
191.034988	24.600903
193.000824	2225.04834
199.01503	14.629354
199.053772	79.561699
200.022034	62.445999
200.975021	21.954054
203.023148	407.392578
209.036209	1598.141724
225.030548	90.081795
227.044998	190.36351
231.05368	31.151072
235.02829	368.748688
237.069565	152.911102
253.037338	14949.81543
253.055191	24.9032
253.057938	11.423888
253.216949	21.413483
254.03067	55.015007
270.991638	325.908325
271.051819	24.078341
279.014069	30.4021
279.019318	87.995148
281.068085	2754.864258
281.086761	76.42672
289.00174	652.07196
307.014008	599.260925
307.053528	36.553391
309.099365	419.135162
335.050323	101.225952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221128
PEPMASS=442.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 579 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221128
SCANS=9645
56.05003	211.430008
77.03923	426.409882
82.06514	909.07251
95.061592	100.452164
105.033699	2532.862061
117.044998	394.178253
120.064262	104.965759
133.076096	109.078552
145.040237	703.836792
163.04776	147.84491
225.102722	130.262833
239.084091	275.638458
282.125	42.911381
298.157013	261.870087
319.118317	221.143616
324.132874	246.545822
357.135406	245.845917
371.15155	170.262833
383.150818	684.003418
398.162567	288.465881
400.177032	5095.98584
402.575684	40.452164
442.188141	1890.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221129
PEPMASS=443.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221129
SCANS=9646
39.023235	80.567421
41.039474	219.288208
43.018311	1787.497192
43.023434	95.798439
43.054298	275.759827
51.023071	106.179916
55.018738	367.551239
55.054363	111.693108
57.034161	109.936882
59.048943	40.33831
65.038063	161.0047
67.053902	348.065979
68.997231	377.984833
69.033249	106.496109
71.050331	75.506683
77.038727	603.213257
79.054619	808.529602
79.067406	37.089226
81.069809	221.18541
83.013016	118.910606
83.047913	37.93417
85.028664	52.882835
91.054283	1196.9729
93.033539	216.383911
93.069733	1180.997192
95.04998	123.630669
95.085678	82.697403
103.053879	986.882996
105.032845	1549.350342
105.069496	2140.754395
105.078621	62.38306
107.048889	1853.22937
107.085121	140.581467
109.027649	59.604836
109.064789	361.856598
115.053741	567.515808
117.069283	475.586945
119.048851	821.959595
119.056671	52.772449
119.084656	230.294769
119.102364	55.481365
121.064873	2544.393066
121.102028	182.184677
123.043678	718.733582
123.078751	131.355957
125.060684	571.909973
128.062637	206.556503
131.049103	1317.131348
131.084808	165.209137
133.02597	104.286896
133.065018	4315.207031
133.073364	61.078312
133.099655	286.424744
134.034119	74.907082
135.044067	2159.957031
135.080887	770.034912
137.059647	2780.005127
137.0672	205.606628
137.095215	92.805786
139.074142	44.292763
143.048111	45.581371
143.085022	136.712814
145.064301	313.137878
145.100784	93.086128
146.065048	54.831165
147.044357	1642.884033
147.054398	47.651432
147.079926	934.285828
149.059631	3525.979492
149.098129	80.126717
151.040192	79.69342
151.075058	1294.574951
153.052094	74.1278
158.071991	77.251816
159.046066	55.268684
159.054016	173.092361
159.080856	201.909912
161.059372	7566.714355
161.077606	60.86573
161.096054	2748.272461
163.075027	9595.579102
163.089554	55.32795
163.11171	206.589951
165.056183	315.399994
165.090775	3095.770996
165.100708	87.256332
167.069305	122.892487
167.107101	583.079285
171.043991	44.192402
171.077545	103.932419
174.066071	165.499954
175.074982	166.775467
175.11145	183.812378
177.054123	450.143524
177.092468	992.958435
179.071121	483.884125
179.106339	1590.64563
180.105316	47.396736
187.074356	100.329514
189.054428	116.449142
189.090988	25522.419922
189.10553	98.710693
189.113144	70.765854
191.033798	87.454254
191.069946	83.643448
191.094589	57.082211
191.106644	3753.166748
191.114761	43.775581
192.116974	140.207504
193.087296	318.91864
193.124954	242.530029
195.065201	214.471375
195.102783	81.22406
201.093231	51.074825
203.070847	213.31015
203.107239	311.846008
205.060669	400.542999
205.086594	218.627136
205.121979	710.730286
207.065765	2220.713379
207.081161	92.058464
207.101532	599.986084
207.138123	3606.59668
208.133865	33.910484
209.055328	51.828762
209.117508	6246.704102
209.12677	36.594688
221.117996	830.072327
231.138062	121.047134
233.0802	83.691353
233.153168	60.692226
235.096207	2572.795654
235.134232	266.381409
235.171417	58.655682
237.077774	62.728951
249.113876	144.930283
249.149033	164.449356
329.166656	46.442261
355.155304	111.119385
355.190979	256.444519
365.175293	63.883133
379.183685	137.616486
397.200989	2958.53833
399.179993	109.583672
443.206116	858.171204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221130
PEPMASS=465.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221130
SCANS=9647
393.167542	2706.626953
437.192474	167.947525
465.188019	8830.623047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221131
PEPMASS=563.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naquotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1
INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)
INCHIAUX=QKDCLUARMDUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221131
SCANS=9648
43.018703	41.670578
43.054115	24.923536
69.069656	55.635189
80.023499	17.961208
80.947815	26.575016
81.069572	24.437801
83.085587	23.865324
91.053978	16.459728
93.070801	23.836227
95.085777	91.180191
97.064796	63.518032
107.085258	26.361921
109.065605	17.216314
109.101585	51.505215
111.078682	24.624535
121.062958	31.892296
123.042099	57.764835
123.07991	72.677322
127.113052	16.936884
137.096878	11.712145
139.073959	28.619221
163.072021	15.31764
163.111557	19.920877
181.084824	32.417198
195.101913	37.681473
207.100327	26.195118
209.078674	22.033564
223.128876	14.797929
236.133575	14.660051
237.110535	34.331013
249.183105	40.237453
251.087662	17.098892
269.101807	15.901114
277.140137	19.885027
305.210449	45.347664
319.185577	29.35379
319.224792	50.732922
321.242188	18.199129
349.201233	14.452482
353.153992	21.958479
377.2659	25.706448
378.230469	11.212535
389.264801	12.613393
391.244049	20.138578
401.336365	19.697371
405.260132	11.717229
419.272217	13.435749
435.311005	27.736036
449.252625	12.39352
501.391296	16.671906
504.334167	20.385477
505.310211	20.951906
505.315186	12.590906
505.3461	24.663809
563.357605	53.870491
563.379272	46.598045
563.388123	32.053005
564.322388	18.331182
565.329651	41.671535
565.35144	12.652177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221132
PEPMASS=374.013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1192348-73-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c(Cn2cc(Cl)cc(C(N)=O)c2=N)cc(Cl)cc1
INCHI=InChI=1S/C14H13Cl2N3O3S/c1-23(21,22)12-3-2-9(15)4-8(12)6-19-7-10(16)5-11(13(19)17)14(18)20/h2-5,7,17H,6H2,1H3,(H2,18,20)
INCHIAUX=CVBJUEIAUOTXLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221132
SCANS=9649
62.23056	31.419851
62.989693	3330.785156
77.038383	7968.160156
77.049294	114.320007
78.034912	99.099846
89.038391	124.559685
95.048035	279.720703
98.999786	476.559082
102.016373	38.19981
102.288361	22.540045
103.053589	1524.981689
105.044647	112.800072
108.002258	3258.341797
110.018074	881.302368
110.999496	218.640366
112.007271	11647.907227
112.018669	182.540405
113.002342	538.941345
114.004456	1269.472046
125.998932	221.480179
128.014374	291.47995
138.020355	72.859932
138.996292	74.699867
139.031143	348.800781
139.991226	99.980003
140.00235	4805.651855
141.009781	18122.75
141.023956	257.519592
141.964157	221.500412
141.999359	457.721283
142.971283	4482.688477
143.007721	1681.757202
144.968414	418.540863
153.992783	622.121155
158.012573	289.56076
169.959641	260.640472
170.966187	3832.619385
170.977936	42.399857
171.018463	691.168762
172.96344	624.061523
202.976761	170.40033
202.992844	65333.421875
203.010696	484.740814
203.125992	11.339997
203.406616	107.680229
203.415573	111.280258
204.024597	33.319885
204.287125	45.379982
204.951492	78.52005
204.989838	9158.018555
218.970184	68.080208
248.996643	272.880157
250.007156	373.280975
250.992111	207.719864
252.003357	82.57991
252.019852	114.719864
276.992584	1538.72168
278.000641	8998.735352
279.997559	2280.773193
331.006348	1919.953125
333.002563	469.898102
356.986359	1772.250854
358.982697	587.175476
374.012604	2735.552979
374.028351	205.349777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221133
PEPMASS=563.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naquotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(Oc2c(CC)nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)n2)C1
INCHI=InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)
INCHIAUX=QKDCLUARMDUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221133
SCANS=9650
55.020401	23.806179
70.065681	155.083542
124.077026	53.317608
269.103577	44.329575
293.103149	13.210529
323.148651	261.32077
323.152496	93.858925
349.166534	46.835373
366.191193	67.777603
377.164429	35.234364
418.187958	28.53853
436.251221	42.86644
446.217407	100.860893
463.232666	45.164795
463.24472	395.038239
563.340332	22.819853
563.349121	56.72287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221134
PEPMASS=402.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mafoprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCN(c3ccccc3F)CC2)ccc(NC(C)=O)c1
INCHI=InChI=1S/C22H28FN3O3/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27)
INCHIAUX=PHOCQBYGUQPMIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221134
SCANS=9651
39.023914	73.179024
41.039658	284.915009
42.034199	1462.814575
43.017807	106.904312
43.054138	203.397415
44.049671	169.534576
54.035416	49.919575
56.049652	2685.13916
56.059349	110.461548
57.056889	105.188805
58.0653	666.857605
68.049187	71.272369
69.070374	57.192722
70.064873	21703.111328
70.07473	131.901886
71.06147	50.882668
71.074173	271.554321
72.080887	878.628784
77.038689	348.269928
79.054054	52.613132
80.048599	122.696007
82.065666	384.67041
83.047874	45.883121
84.068291	80.699707
84.080536	1838.201172
85.082329	51.01133
86.096237	381.264618
91.05442	628.433594
92.050034	57.336712
93.033897	118.698311
94.065338	278.763
95.029755	113.083405
96.08107	161.038132
97.075157	97.163765
98.083878	274.920227
98.096428	7081.124023
98.107628	56.774742
98.110901	99.139847
103.054535	321.203613
104.048988	56.064117
105.036377	59.369293
106.065331	50.340538
107.048859	157.720016
108.0438	78.692741
109.044258	1049.727417
109.053253	84.277168
110.039703	79.913353
110.05957	459.164093
117.057495	169.894241
118.064598	396.293518
120.054344	96.161896
120.080727	122.510132
121.045555	50.049541
121.065445	82.438522
122.039665	6288.413574
122.047623	143.755966
122.05159	46.945557
122.059227	136.356308
124.055466	1077.672729
124.074814	635.129272
125.064705	62.220474
125.082382	44.615082
130.064194	98.960442
131.047867	102.609596
131.058304	52.808582
131.071213	125.118095
132.081345	346.411499
133.053772	62.040154
135.046829	110.583595
135.08049	66.257767
136.055313	522.405151
136.062363	42.860477
136.075531	212.844391
137.047134	791.046143
137.056534	107.08577
138.071106	4972.748535
139.064209	289.663757
144.080658	53.66264
148.055618	107.475899
148.075165	871.217957
149.059662	167.03801
149.083679	1932.132812
150.058594	71.703964
150.071213	11184.826172
150.080673	129.945938
151.066803	97.18277
152.070602	2069.777344
153.053543	154.798065
162.073196	181.621765
162.091278	81.571053
163.065613	213.53363
163.073853	283.422272
165.080429	1155.084473
165.09166	136.773315
166.278137	48.170456
176.073242	51.680244
177.083298	282.177368
178.06134	43.688999
178.089798	4754.378418
179.055786	244.209824
180.102936	1983.902466
180.11998	71.608849
181.072464	247.88179
181.086121	437.918396
181.102219	204.299347
190.079575	56.373611
190.086533	557.437744
191.103226	113.875542
193.113297	23833.455078
193.122589	101.998924
193.129715	91.544937
194.081558	988.824707
195.128021	51.002682
204.101151	378.051025
205.114822	45.165443
207.090958	86.285934
207.13028	762.003174
208.095978	73.578392
219.129166	419.100769
220.096497	53.403252
221.127594	48.69146
221.144562	7939.931152
221.164032	48.411114
222.112381	1796.740234
237.123383	274.899048
265.155487	1318.235718
360.206116	337.955902
370.195679	268.84906
387.195099	49.751297
400.189636	51.476559
400.203552	66.121864
401.208008	77.633659
402.136719	48.418125
402.202576	200.736649
402.218964	17815.658203
402.243408	76.238899
403.241211	78.217728
404.217926	84.280739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221135
PEPMASS=420.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)
INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221135
SCANS=9652
80.047836	54.842609
98.039833	83.1502
108.079872	74.973076
234.041779	61.451397
331.091736	96.758354
334.133606	46.859558
344.096222	297.486542
370.134155	95.02272
402.162323	1227.564575
402.189636	47.786777
420.162354	51.592178
420.177307	60.809872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221136
PEPMASS=405.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMICERFONT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(N2CCc3c(-n4ccc(N5CCNC5=O)n4)cc(C)nc32)cc1
INCHI=InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
INCHIAUX=JFHJGXQFESYQGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221136
SCANS=9653
65.038635	87.168159
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319.170044	57.324047
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389.172821	282.165466
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403.196716	67.385025
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406.509888	19.6113
406.69339	12.235136
406.949921	26.118176
407.104553	13.800301
407.657379	12.434866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221137
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Botiacrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCSC(=O)N1c2ccccc2C(C)(C)c2ccccc21
INCHI=InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3
INCHIAUX=QXRUCDDVUMKOPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221137
SCANS=9654
42.033653	53.752903
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209.144089	18.262308
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218.845993	17.492441
225.059586	228.58493
236.107346	11589.505859
236.119598	87.467964
237.331696	16.29966
240.084213	488.679626
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253.057755	64.054314
268.079895	503.921936
281.087616	36.706844
296.110413	22412.804688
296.130096	176.356125
298.108459	236.470535
341.169678	552.513123
341.182281	31.517906
342.166199	65.069939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221138
PEPMASS=397.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benazeprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(CCc2ccccc2)C(=O)O)CCc2ccccc21
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INCHIAUX=MADRIHWFJGRSBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221138
SCANS=9655
91.054016	6531.335938
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106.066071	92.443764
115.054726	229.668701
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118.064888	10380.814453
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144.081055	2200.213623
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162.09111	562.916016
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172.07605	292.956085
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190.086334	9840.288086
217.098282	129.764816
235.105194	338.875275
235.112473	139.869156
247.10791	263.136688
351.157715	193.055344
351.169922	13207.449219
351.19458	117.196327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221139
PEPMASS=302.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159519 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCc1nc2c(C(=O)NC)c(Cl)cc(Cl)c2o1
INCHI=InChI=1S/C12H13Cl2N3O2/c1-3-16-5-8-17-10-9(12(18)15-2)6(13)4-7(14)11(10)19-8/h4,16H,3,5H2,1-2H3,(H,15,18)
INCHIAUX=NKTAFXWATXRMNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221139
SCANS=9656
41.026829	123.191788
41.038239	38.328999
42.034077	877.170227
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56.048656	44.265957
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123.994972	294.847443
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159.971863	600.707703
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171.970581	111.410049
172.955826	23.520491
173.950836	1054.732666
173.966415	39.509571
174.935196	51.303425
175.965881	28.019815
179.000336	86.575249
179.034561	25.969292
180.004333	43.629532
180.019272	53.220524
186.983414	42.172935
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189.961319	36.288212
191.016006	55.699181
191.962402	55.249664
199.967026	265.05658
199.998306	25.751665
200.948166	65.219429
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242.971649	70.883446
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255.98024	176.47818
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271.024841	167.686813
271.044403	26.425112
271.259338	11.987036
272.273621	17.046331
284.034454	187.461578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221140
PEPMASS=412.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dobupride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC2OCCO2)CC1
INCHI=InChI=1S/C20H30ClN3O4/c1-2-3-8-26-18-12-17(22)16(21)11-15(18)20(25)23-14-4-6-24(7-5-14)13-19-27-9-10-28-19/h11-12,14,19H,2-10,13,22H2,1H3,(H,23,25)
INCHIAUX=BTBFXLRQGPHRGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221140
SCANS=9657
41.039543	88.59787
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184.01413	773.14917
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190.086853	343.887573
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226.829865	40.531769
228.881027	11.780736
309.1362	77.229431
412.198975	487.980255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221141
PEPMASS=320.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161880 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Sc1ccccc1)C(=O)OC1CC2CCC(C1)N2C
INCHI=InChI=1S/C18H25NO2S/c1-3-17(22-16-7-5-4-6-8-16)18(20)21-15-11-13-9-10-14(12-15)19(13)2/h4-8,13-15,17H,3,9-12H2,1-2H3
INCHIAUX=HOVVTKGSYSJEIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221141
SCANS=9658
34.980587	44.74688
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124.907906	11.769718
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196.133224	2453.296387
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210.148315	96.299904
211.155991	235.020279
320.141052	49.922646
320.158844	34.554298
320.167999	2399.532227
320.177124	169.271317
321.615295	13.564201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221142
PEPMASS=310.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfisoxazole acetyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
INCHIAUX=JFNWFXVFBDDWCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221142
SCANS=9659
42.03471	197.704971
44.049828	809.601257
53.038956	137.294617
55.017735	556.166321
58.065899	58.984615
65.038826	3992.418457
68.049484	1145.841064
71.060204	571.84729
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80.049179	1421.527344
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92.049583	11334.835938
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108.043968	7960.373047
109.057358	77.385109
113.070747	3557.78833
156.01123	3033.359619
156.025024	58.728973
268.076813	69.475197
636.733704	10.381589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221143
PEPMASS=332.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfisoxazole acetyl [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(c1c(C)c(C)no1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C13H15N3O4S/c1-8-9(2)15-20-13(8)16(10(3)17)21(18,19)12-6-4-11(14)5-7-12/h4-7H,14H2,1-3H3
INCHIAUX=JFNWFXVFBDDWCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221143
SCANS=9660
57.03434	16.82629
96.044373	27.055027
98.052444	14.626032
115.037804	23.63059
134.043716	25.512878
176.055267	161.080811
178.99884	37.116661
262.059875	54.901039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221144
PEPMASS=398.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221144
SCANS=9661
33.971416	26.962736
51.022724	37.536125
53.037708	18.873047
65.038681	260.635956
67.04232	21.424707
78.033379	219.978714
80.049416	2696.389648
80.059486	99.211937
86.523979	38.966347
92.049362	2511.76123
93.030342	30.999277
93.045151	153.80101
93.057281	1962.080322
93.203812	11.749882
94.052895	43.198708
104.036552	47.73513
105.045174	655.560852
106.028702	485.948151
106.035339	48.680202
106.065292	197.025406
107.060478	265.524597
108.043884	105.957191
108.067833	924.001038
117.042908	39.616943
118.053726	41.949276
119.071564	79.972153
121.040176	452.440521
123.07988	15.200616
124.038734	85.963463
130.060257	11.066079
133.039871	803.045837
142.052765	26.477875
143.058029	45.166176
151.052368	39.278591
157.07663	284.259674
160.111542	311.972321
167.060852	278.27063
182.072403	18.059475
183.079315	252.940414
183.083939	37.208637
184.064682	63.186268
184.086334	1076.035034
184.093872	17.55722
184.100296	33.467251
185.065063	44.936249
185.073105	195.597183
194.075226	47.057011
195.056335	93.658958
195.079773	90.146431
211.075623	15.375947
211.963043	14.57018
212.081833	14522.457031
212.091202	37.931713
212.098114	69.402908
213.67897	14.626629
241.109253	27.672276
353.176971	100.74073
371.178375	10.225636
371.185425	676.325378
380.187256	107.032295
380.198059	17.704895
398.197601	4313.87793
398.249695	42.50185
399.219269	22.354874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221145
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Testololactone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC(=O)O2
INCHI=InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3
INCHIAUX=CNIXJDVUMXTEKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221145
SCANS=9662
29.505409	11.0
48.894058	11.0
53.753479	11.0
55.055565	133.0
58.309368	11.0
69.070427	123.0
70.51767	11.0
77.037346	139.0
81.070587	190.0
83.048958	121.0
91.053688	93.0
93.073013	144.0
97.06443	557.0
107.046928	45.0
107.08593	70.0
108.051895	129.0
109.066475	86.0
117.066444	61.0
119.093964	115.0
127.066307	83.0
133.09906	71.0
145.101425	137.0
145.969254	11.0
147.116165	321.0
161.129395	75.0
173.129364	79.0
185.393463	11.0
188.882675	11.0
188.943115	11.0
206.085449	11.0
207.13974	37.0
219.137558	110.0
223.680649	11.0
225.162949	107.0
237.221741	11.0
259.2901	11.0
267.173981	81.0
285.183899	74.0
307.901215	11.0
328.427826	11.0
344.618866	11.0
350.427734	11.0
512.86438	11.0
705.806091	11.0
731.318481	11.0
795.03363	11.0
807.321045	11.0
813.132812	11.0
1104.86438	12.0
1136.197876	11.0
1144.301636	11.0
1170.611938	20.0
1177.694336	11.0
1245.92041	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221146
PEPMASS=447.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetraethyl (5-benzoyl-2,4-dihydro-3H-pyrazol-3-ylidene)bisphosphonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2ccccc2)=NN1
INCHI=InChI=1S/C18H28N2O7P2/c1-5-24-28(22,25-6-2)18(29(23,26-7-3)27-8-4)14-16(19-20-18)17(21)15-12-10-9-11-13-15/h9-13,20H,5-8,14H2,1-4H3
INCHIAUX=NPLHDPAQRZJWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221146
SCANS=9663
55.018002	1631.794067
55.024483	47.508392
64.97879	1199.881226
77.038437	1354.696289
80.973824	148.422028
82.989525	2060.227783
93.008377	72.18647
95.024155	1889.298218
98.983948	92.1595
100.980087	200.604172
103.05368	169.174042
105.033379	6554.77002
105.044373	170.061035
109.00425	288.291626
111.020836	393.473877
115.053017	474.655365
117.069611	347.715637
118.988388	1440.17749
119.051254	214.819656
128.973114	155.115799
129.07016	219.667389
131.050034	688.724854
139.053101	115.165146
144.060272	67.48922
145.063629	75.870445
146.984848	57.053261
149.000656	42.385815
156.979767	4380.695312
156.989594	44.683765
158.961273	88.807861
173.071213	178.146667
174.990067	21638.513672
175.005249	148.90799
175.018539	102.560715
175.998581	52.764999
181.041901	237.133621
185.033813	94.086075
191.026886	289.146179
193.001205	2094.525391
199.054367	129.515717
200.970993	172.234085
203.022629	171.05542
207.020706	86.198631
209.036072	2233.22583
225.032166	183.200363
227.04744	318.726288
235.025955	676.770691
237.067169	103.349289
253.037308	19475.298828
255.078796	29.910902
263.055084	80.164726
270.98999	148.168976
270.995667	137.015274
281.067749	3442.135254
289.004089	1223.70813
307.013306	999.349243
309.099457	779.601685
335.044342	23.945028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221147
PEPMASS=442.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 579 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221147
SCANS=9664
24.11562	10.644816
82.064301	408.839539
105.033714	1022.686401
117.048965	80.929779
119.059746	159.597351
145.040817	673.903137
487.963379	10.355184
735.963867	10.644816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221148
PEPMASS=464.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 579 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
INCHI=InChI=1S/C25H23N5O3/c1-16(31)30-14-10-17(11-15-30)22-25(27-13-12-26-22)33-19-8-6-18(7-9-19)23(32)24-28-20-4-2-3-5-21(20)29-24/h2-9,12-13,17H,10-11,14-15H2,1H3,(H,28,29)
INCHIAUX=ZNPDAYJZIRPRFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221148
SCANS=9665
38.967781	11.933843
229.126785	12.82176
464.151886	22.178753
464.16983	243.871399
464.175568	41.383121
464.181885	25.42848
464.189423	21.054281
465.179352	57.786449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221149
PEPMASS=465.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221149
SCANS=9666
393.167084	2065.818359
393.198364	43.771141
437.195404	321.675049
465.188049	8643.962891
465.226562	19.877722
466.790588	29.3337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221150
PEPMASS=443.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221150
SCANS=9667
43.017902	1864.210693
48.485031	103.258453
55.019146	720.49585
55.053951	176.729279
68.997978	472.805359
77.038956	855.168823
79.054092	1148.17688
83.048958	96.891487
91.054543	1147.384155
93.069794	1285.653931
103.054245	336.535828
105.033211	608.878418
105.069748	2194.091309
105.07708	67.254128
107.048615	2228.902832
107.08622	202.917587
109.065651	89.355408
115.052971	312.653656
117.069962	529.294067
119.050194	891.936462
119.084709	423.689026
121.064682	3205.266602
123.044212	626.425659
125.059494	824.555847
125.479347	101.335831
128.0616	70.309227
131.049622	1360.699341
131.085449	291.019897
133.026596	49.82597
133.064758	4464.810547
133.102554	93.107216
135.044006	1987.802368
135.053314	98.948235
135.080643	765.202637
137.05925	2322.648926
142.074127	78.366364
144.054153	246.910385
147.043732	1848.528931
147.080719	1773.88147
149.059174	3363.468018
149.087448	73.025635
149.096298	98.414284
150.069138	668.427002
151.038956	92.314987
151.075882	1097.939819
152.196014	19.130219
153.068939	59.889599
158.071411	80.41658
159.080582	87.487915
160.050461	62.15506
160.089478	110.34565
161.059525	7496.206055
161.095856	2706.376221
162.079773	59.151031
163.075409	8948.96875
163.110855	242.250336
164.230347	13.120476
165.053207	306.269257
165.090729	3080.003906
167.106506	939.597473
175.034805	108.115829
175.073257	33.421207
177.053329	416.892029
177.091064	621.870361
179.071075	1044.660278
179.107666	1748.080811
187.075851	61.09808
189.055389	66.098976
189.091354	22030.431641
189.126221	44.66481
190.382782	24.859749
191.069351	107.338203
192.113235	685.387207
192.892715	38.883865
193.086243	364.857666
203.106857	295.05719
205.060425	195.000183
205.114929	117.982315
205.122437	257.852997
207.066132	2659.433594
207.101181	551.242981
207.137863	3626.462891
208.055771	14.425401
209.117126	6322.007324
209.12851	21.216959
221.118423	748.367065
231.139114	190.416046
233.07785	139.716553
233.15361	132.733154
235.096741	2550.282227
235.169327	203.182343
249.147385	262.287659
365.177155	76.819336
384.194885	60.929897
397.200409	2268.435791
400.077881	39.418667
401.197662	127.590057
443.196106	20.177715
443.205688	742.18927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221151
PEPMASS=481.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9821827 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCOc2cc3c(cc2)CCC(C(=O)O)O3)ccc(C(C)=O)c1OC
INCHI=InChI=1S/C25H30O7/c1-4-6-20-21(12-10-19(16(2)26)24(20)29-3)31-14-5-13-30-18-9-7-17-8-11-22(25(27)28)32-23(17)15-18/h7,9-10,12,15,22H,4-6,8,11,13-14H2,1-3H3,(H,27,28)
INCHIAUX=MBIWQQVCAXTVRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221151
SCANS=9668
23.878651	11.0
31.043518	11.0
38.963116	220.0
55.401054	11.0
56.855385	11.0
58.94915	11.0
69.933296	11.0
72.098564	11.0
72.242668	11.0
81.520271	11.0
97.902473	11.0
102.887543	11.0
103.01503	11.0
127.759491	11.0
133.793961	11.0
157.103745	11.0
158.08168	11.0
173.801651	11.0
185.213882	11.0
191.105988	62.0
194.308807	11.0
196.389816	11.0
201.413452	11.0
214.043228	11.0
221.15329	74.0
235.1315	119.0
265.927765	11.0
269.515228	11.0
277.756042	11.0
314.428406	11.0
348.630707	11.0
368.218018	11.0
403.011108	11.0
455.225281	11.0
481.207672	69.0
490.937714	11.0
512.707886	11.0
551.244812	11.0
587.228455	20.0
698.398438	11.0
718.682495	11.0
735.657166	11.0
937.608093	11.0
990.049316	20.0
1068.725342	11.0
1231.085327	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221152
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221152
SCANS=9669
45.034161	279.269562
55.053661	596.313782
63.022652	1330.934814
65.038551	991.194763
71.049133	146.430237
77.038216	175.144257
78.033195	1780.460327
80.048981	565.478821
82.064949	6032.821777
84.080948	1329.20874
85.06472	1312.637329
90.033722	17247.0
92.049171	2751.284668
93.057243	8037.922363
93.071381	191.934097
98.999542	3357.974121
100.996826	383.625366
101.013092	300.852448
106.028656	59.395485
113.002365	11922.086914
113.015594	314.773438
126.010132	18081.998047
126.023613	74.105797
127.006599	241.613678
128.007782	871.02417
128.025848	5507.953125
130.023239	173.687988
138.992233	217.111298
140.997238	40864.378906
141.012512	418.882477
142.995071	1932.697388
144.02066	661.742249
154.005173	4957.463867
154.817093	27.938732
155.999481	245.75238
156.02092	2991.933594
168.99231	13588.017578
183.880005	29.8752
183.957504	98.748146
184.016495	170158.71875
184.032425	5432.035645
184.050797	16.571449
184.130096	13.621224
184.197891	46.097485
184.410126	396.881012
184.418182	468.56543
184.816132	13.213739
184.880219	49.538509
184.978668	12.592995
185.113052	19.960735
185.335571	23.01992
186.013489	7852.756836
187.004639	544.410889
201.042252	856.91626
203.039429	71.623337
282.101318	147.79483
314.124329	142.310272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221153
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARETHOXYCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1
INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3
INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221153
SCANS=9670
35.510452	22.284748
39.022896	61.537689
42.034103	329.271942
44.049652	4712.876953
56.049053	29.734814
57.054409	46.453186
65.038536	4082.994629
65.043785	65.306465
70.064964	315.545349
72.080635	5949.301758
72.090965	127.751244
77.039223	48.066204
85.088402	50.303516
93.033104	5309.36084
93.044044	76.087585
100.11187	10863.225586
100.12616	43.420498
100.90036	15.350096
101.108055	145.329071
101.120384	21.389597
111.04348	890.360474
121.018654	95.184937
121.028198	28199.871094
121.040016	2255.424805
121.794312	43.65715
121.808937	17.75386
121.915154	21.449352
121.95504	21.619612
122.793846	12.899956
137.057495	48.676266
149.05954	7158.908203
149.068573	93.536835
149.078247	26.345791
165.054337	3273.338135
165.069336	56.68911
193.085892	5629.868652
193.1017	13.454121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221154
PEPMASS=289.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumecaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
INCHI=InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
INCHIAUX=VEPZOLKTNZOTTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221154
SCANS=9671
37.008751	76.459053
38.015087	58.773743
39.023327	289.317688
41.038723	964.733582
42.033386	40.334984
43.054493	269.37912
43.058212	51.093044
53.038155	44.594891
55.054039	109.815681
57.069881	3260.172119
57.075924	72.383148
57.082241	36.285419
67.053459	33.605167
68.049156	370.243042
68.059273	30.863865
70.030746	24.506342
70.045914	57.13924
70.064896	23648.822266
70.074745	204.898376
70.452446	23.467737
70.562523	14.03739
70.657066	11.107004
70.689583	23.732725
70.864967	14.39418
71.060852	44.700539
71.420738	11.738966
84.071228	31.834597
84.080719	10387.981445
84.08551	73.824783
84.092239	64.398605
84.665558	12.901084
84.8825	12.567779
98.097481	48.095871
119.085983	151.896362
121.086563	56.016098
124.113739	94.749878
125.973671	37.424583
125.987846	15.312097
126.093498	18.204573
126.108017	32.460045
126.117813	99.644852
126.127731	46040.386719
126.136101	44.695553
126.140533	365.30246
126.148994	15.059937
126.621857	13.018559
126.704666	10.263834
126.779068	14.80655
126.832108	21.211363
126.914757	28.597948
126.935623	12.12875
127.029907	12.941894
127.123344	35.476822
127.19883	25.818783
127.281624	29.903906
127.421486	19.377861
127.651527	14.348722
127.828018	24.601635
128.311768	16.969852
131.072052	39.683456
137.097015	22.075609
164.1064	162.64296
165.10997	32.766514
289.22702	210.256943
967.156189	29.994448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221155
PEPMASS=500.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carebastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=XGHOVGYJHWQGCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221155
SCANS=9672
146.071671	51.279137
152.062424	248.279526
165.070847	206.447998
167.085648	4150.366699
167.100174	34.121414
167.11142	39.855282
188.117661	56.081806
191.071289	139.416763
233.11731	228.263763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221156
PEPMASS=440.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1
INCHI=InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)
INCHIAUX=HGFOOLONGOBCMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221156
SCANS=9673
22.913082	56.0
25.094803	50.0
28.238697	106.0
41.690933	11.0
70.14222	21.0
80.05069	127.0
80.869209	11.0
81.033127	196.0
92.049271	203.0
94.981201	11.0
95.01329	914.0
98.749634	110.0
99.401535	44.0
106.065132	422.0
108.08007	187.0
109.028381	800.0
110.059265	693.0
120.08149	114.0
121.052414	113.0
122.060104	447.684845
122.064713	156.31514
130.06514	157.0
132.069992	73.0
134.060287	211.0
134.082916	49.0
137.058182	34.0
138.02153	91.0
138.041824	30.0
138.047363	126.0
138.054367	14128.0
138.718033	23.0
138.766129	11.0
139.016006	93.0
139.067871	101.0
139.160492	40.0
139.167892	43.0
139.214218	59.0
139.709442	23.0
147.028046	123.0
147.091904	1552.69519
147.590393	73.0
148.00473	59.0
148.831314	29.0
149.293442	21.0
161.10408	162.0
162.053925	600.0
162.061752	111.0
162.984802	25.0
163.075043	92.0
173.106674	66.0
174.78038	93.0
175.08783	49.0
175.098221	90.0
175.123322	11428.016602
175.146027	42.0
175.156418	65.0
175.222931	56.0
176.149323	84.0
176.293182	49.0
177.91095	24.0
178.235809	29.0
180.065781	2283.539551
180.965759	36.0
189.139664	127.0
198.588181	20.0
213.593063	20.0
218.145859	131.0
248.846161	11.0
258.145569	113.0
261.170837	13975.671875
261.185944	23.658319
261.192444	86.341682
261.319672	58.0
261.789581	35.0
262.343872	40.0
262.394745	15.0
262.639038	57.0
262.700134	14.0
262.99295	42.0
263.077026	11.0
264.612823	45.0
264.67157	42.0
267.03009	14.0
287.185211	154.0
336.78009	12.0
364.2146	129.0
380.197357	85.0
380.212006	268.0
413.738586	11.0
422.219421	243.0
440.229919	2831.348877
440.257202	98.0
441.048462	35.0
442.606689	24.0
465.591064	45.0
639.240479	11.0
645.146973	11.0
879.33136	11.0
1191.488159	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221157
PEPMASS=395.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-15599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1
INCHI=InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
INCHIAUX=WAAXKNFGOFTGLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221157
SCANS=9674
39.023781	96.345497
41.039036	89.189079
53.039501	465.227631
55.054367	99.097961
67.029816	115.761986
67.041901	332.050446
67.05397	435.217621
68.049309	2746.081055
77.038177	384.720062
78.034698	175.276443
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80.0494	3751.007568
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106.064606	95.382126
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134.053818	80.809624
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176.117645	597.041931
185.106888	412.776245
188.118225	665.314819
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200.025955	199.524582
200.118408	725.055359
201.123596	86.031883
202.134277	4772.105469
208.032318	87.535156
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224.064011	3840.763428
226.04567	266.691803
226.060196	508.094086
237.035416	84.532516
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239.046173	92.401993
240.058624	4298.070801
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281.085388	87.03289
330.115814	280.575256
346.109924	110.093048
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357.127625	733.036621
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358.114227	83.339699
359.118011	138.670486
375.138153	13579.074219
375.162323	134.487305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221158
PEPMASS=434.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL364255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
INCHI=InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)
INCHIAUX=WJPYSLNVRNBWAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221158
SCANS=9675
56.05304	156.57254
68.049583	1079.725342
70.065239	3044.391846
95.084976	1784.949829
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165.069962	5854.502441
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204.078995	444.56955
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206.165009	95.142387
207.149048	1288.335083
224.177246	203.862961
233.120941	127.432526
262.121521	615.601685
371.211334	510.78894
388.238739	6364.786133
388.261078	26.429548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221159
PEPMASS=455.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL43591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C26H26N6O2/c1-2-23-27-22-10-6-3-7-19(15-24(33)34)25(22)32(23)16-17-11-13-18(14-12-17)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-5,8-9,11-15H,2-3,6-7,10,16H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=MJRFIGQFQGLIDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221159
SCANS=9676
42.034988	128.947388
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206.083939	7262.241699
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206.10144	122.299797
207.092148	81169.578125
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221.107849	247.231522
221.128418	4588.190918
225.102417	2043.662231
233.127731	156.837128
235.097809	3893.620605
236.095245	157.800308
326.163605	101.542061
338.163696	117.845268
339.166809	90.491776
354.206299	291.695007
354.21283	295.188843
365.18454	210.717072
366.197998	213.227173
366.203613	89.893616
367.180328	846.986877
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368.21228	1918.455811
381.207245	1761.132324
381.226501	117.822563
382.191315	743.56073
383.222626	2808.406982
395.175964	205.243607
399.218353	1484.76709
409.200043	448.365967
412.201538	457.732452
427.209686	177.09053
427.216156	267.469147
428.218811	270.338837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221160
PEPMASS=386.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buspirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221160
SCANS=9677
41.039505	91.073227
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55.054546	1736.771606
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60.043964	623.768005
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180.102524	3444.498291
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343.212402	677.769775
357.215149	54.238609
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385.237244	65.999985
386.255066	33584.988281
386.279053	205.449799
387.274292	214.31813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221161
PEPMASS=310.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaguanole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)oc(NC(N)=NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H15N5O3S/c1-7-8(2)20-12(15-7)16-11(14)17-21(18,19)10-5-3-9(13)4-6-10/h3-6H,13H2,1-2H3,(H3,14,15,16,17)
INCHIAUX=IJZUQDQOAFUFJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221161
SCANS=9678
39.023216	147.768341
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54.034069	536.003235
54.040878	103.69017
65.038658	9718.003906
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108.044151	23578.408203
108.055984	207.313202
108.061722	30.735052
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112.063293	1641.937866
113.070717	5429.239258
120.056915	88.291847
136.049789	197.863724
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140.014725	268.790192
154.084534	1553.523682
156.011292	11446.020508
156.027481	39.064499
158.007278	67.794594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221163
PEPMASS=345.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221163
SCANS=9680
44.05027	138.350113
55.017212	85.616737
68.04985	218.310715
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190.097794	531.633728
225.10437	199.008865
345.172729	320.430573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221165
PEPMASS=327.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiazesim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21
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INCHIAUX=QJJXOEFWXSQISU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221165
SCANS=9682
29.427301	16.00947
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58.064709	178.746826
65.038513	726.433655
70.065735	52.274029
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111.006226	290.237579
117.057556	744.255005
131.049759	1105.572021
135.013977	275.918274
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148.021255	232.928406
149.031281	195.320648
149.860184	80.525955
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150.023651	87.323532
150.036942	33656.738281
150.05188	393.079651
151.021637	101.997055
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152.031906	350.049622
176.0522	359.523773
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178.032364	61934.636719
178.048431	415.563904
178.13678	10.868341
178.420334	91.705254
178.428772	63.783253
178.893723	40.700481
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179.174225	18.806059
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180.04364	94.669449
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282.073181	35.207535
282.094604	13513.601562
282.114044	141.411697
282.973389	14.391838
327.148743	258.450562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221166
PEPMASS=399.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-358 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H22N8/c1-3-16-14-29(30-22(16)23-20(4-2)26-30)13-15-9-11-17(12-10-15)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27,28)
INCHIAUX=LASWNZRBIPFGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221166
SCANS=9683
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148.086929	1158.629395
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164.09288	246.71167
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165.113235	9605.594727
166.065247	693.998779
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167.059296	120.060753
167.072449	1862.995117
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177.112549	464.462585
178.065079	3756.180664
178.077988	1642.821411
179.061401	400.138885
179.086273	818.181824
180.066437	127.768257
180.080673	18518.753906
180.09758	312.429871
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190.065109	5993.101074
190.074783	138.531403
192.068268	5245.635742
192.080826	7904.94043
195.090683	192.696655
196.075928	375.997589
205.075989	5020.848633
206.083878	10631.845703
206.092514	141.180176
207.055893	194.671173
207.092148	135109.9375
207.109436	3987.078613
207.509369	148.934753
207.518539	318.562408
208.075027	301.142761
209.107285	198.196213
216.083206	157.710327
218.093369	110.050606
233.105698	168.271545
234.103271	98.464134
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255.087997	143.143448
256.100403	135.673508
259.121796	117.944038
274.134918	178.561264
313.146454	151.342316
314.137451	180.695221
338.140015	169.670059
339.160095	188.210464
340.161316	107.503906
341.151001	134.716324
342.158844	341.881561
342.171722	220.348007
354.173981	213.120865
355.166962	176.555161
356.187286	3347.902832
371.194855	112.128571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221167
PEPMASS=406.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221167
SCANS=9684
44.050243	57.784859
53.002659	100.843224
58.065109	1065.296387
70.065498	244.802048
72.080116	230.829071
80.048424	43.830509
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100.075577	2274.681396
100.086662	97.740578
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107.029015	318.645782
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110.023476	236.352844
119.720558	25.218021
120.007782	403.784515
122.023773	123.254959
122.058472	16.391088
126.947029	15.018209
127.035011	42818.285156
127.041946	10.884574
127.048416	314.570648
127.054726	43.650082
127.362083	54.738819
127.369179	20.712374
127.607643	15.357528
127.725807	27.963358
127.947678	13.653667
128.352219	25.523787
128.805313	24.91267
136.002518	2489.355469
138.016861	71.25119
150.019119	505.310089
150.054352	53.437538
154.012405	132.496613
161.03273	96.248199
163.997513	441.650726
168.028793	85.401848
177.029709	558.803223
178.016708	49.50515
179.082718	124.786812
207.075577	69.943024
219.078018	400.085114
235.071274	1487.15686
235.091385	37.997692
253.08136	25.031496
263.055542	153.955627
263.066467	23975.552734
263.077026	27.735867
263.088135	44.713978
263.31308	14.418428
264.059631	30.683559
264.604706	21.21052
264.825806	20.051121
265.451477	13.740973
281.077728	1638.428833
282.087128	40.652103
363.113342	1329.520874
388.115021	44.346741
389.090607	33.019054
406.120483	1028.7948
406.136963	113.771217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221168
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=biperiden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221168
SCANS=9685
39.022934	172.031326
41.038578	337.968292
42.034393	485.449493
44.046177	14.83241
44.049896	683.86792
44.058144	16.82268
53.038418	85.2957
55.017876	683.375122
55.054276	3655.031494
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56.049389	167.857101
65.038864	47.865925
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69.069855	1388.006958
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77.0382	873.350159
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79.05426	1762.198608
81.070541	68.332092
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84.078926	64.369186
91.054245	1502.707764
96.08033	605.771057
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98.018555	64.271286
98.030434	33.628891
98.032837	52.443554
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98.05574	94.860931
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99.148026	11.83992
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99.366417	14.925084
99.385719	33.982136
99.408897	19.506239
99.67215	12.755684
99.773453	12.567863
99.992958	11.358617
103.054276	382.107391
105.03315	1156.993896
105.046196	26.328285
105.070129	513.233643
115.054848	257.713928
117.070053	524.611267
118.079674	53.32663
128.062546	319.454437
129.068741	505.566498
129.087738	31.766832
131.084854	366.204468
133.064819	515.311157
141.069824	179.140396
143.081161	90.260307
143.086838	282.930298
144.090622	53.495426
152.060196	89.088631
153.069839	115.073372
155.085587	436.436523
156.088974	43.425888
165.073044	15.422089
166.078293	59.530075
167.085938	357.847992
181.101746	256.703125
209.130203	274.210724
294.222412	1301.286377
294.23349	95.820541
295.22287	50.170006
295.234039	48.55249
312.232147	1385.319092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221169
PEPMASS=396.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=252977-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
INCHIAUX=QKIWQBLNTSQOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221169
SCANS=9686
39.022793	75.177063
42.034309	507.964539
53.038342	241.323563
54.03318	269.761597
55.029011	3244.550537
56.04998	63.788696
57.069839	2199.888428
65.039185	232.619049
66.033142	63.67392
67.041946	83.975243
67.053978	253.876022
68.048386	102.257744
69.04438	814.158142
70.040192	86.884888
77.038261	373.840332
79.054268	800.597839
80.012878	226.074432
80.037216	33.409008
80.049202	194.768829
81.032669	51.408848
81.069756	2274.197754
81.903801	33.055786
82.018684	48.631039
82.028923	27.134565
82.039848	14815.973633
82.044914	108.802849
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100.050385	788.042175
104.052498	45.734852
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106.066086	286.158875
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108.044449	73.033012
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108.087303	59.348846
108.660316	29.63282
110.047302	42.611965
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110.090302	35.788734
111.067894	219.226868
111.07917	103.953415
112.086815	734.122009
121.052017	227.117645
122.040039	197.224182
122.095581	135.434891
123.081825	55.967091
123.09156	302.905121
125.0812	52.094059
128.082733	66.049232
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133.063843	34.605721
134.044983	96.456535
134.072418	81.48439
135.067886	96.52034
136.048096	127.902466
136.075714	1545.526123
137.069656	31.576517
149.069885	55.550255
150.066971	71.040909
150.090912	50.37648
151.061874	73.700279
164.060593	95.142014
166.09848	48.646538
174.099411	69.000374
176.062637	39.326057
176.119385	95.310951
188.061615	60.415886
201.112946	62.964848
202.062851	51.155102
202.075485	72.639122
202.089401	43.229893
202.13472	172.117538
204.101608	29.449244
215.083694	88.752319
216.05719	220.133987
219.162521	136.507477
227.086517	57.235527
229.09993	66.683319
230.0578	54.347267
231.066986	37.297337
232.133133	155.078674
244.075806	1240.809326
244.125	829.453613
245.069901	36.823551
247.151932	171.437195
257.085327	34.401501
257.096649	132.61235
271.099609	2477.783447
271.108154	85.471375
272.109314	104.467964
272.118591	676.693176
272.131378	36.94276
285.114441	117.037796
287.11615	45.630772
287.130493	9899.241211
287.144806	72.715332
299.131226	181.779449
339.172546	100.396812
348.18219	41.398983
368.158722	49.224506
368.16449	162.285751
376.186584	195.708572
381.170685	91.013023
382.173462	26.479958
396.163727	24.577141
396.177094	65.801399
396.19458	19223.814453
396.216156	213.274658
396.265045	25.074144
398.183685	39.588058
398.190857	33.499344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221170
PEPMASS=461.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221170
SCANS=9687
67.054253	18.709299
95.086212	41.980663
127.029999	83.264305
130.028366	135.872971
163.005844	4924.481445
164.003799	51.333458
165.003189	564.94104
181.016098	1197.162964
181.028534	85.468811
294.02066	67.991554
294.042572	12904.111328
294.059784	56.009441
294.064423	16.784519
294.092468	11.554334
295.062897	14.795438
316.024902	8801.919922
316.042267	93.188538
316.051636	49.344147
318.034943	94.351898
318.05365	13.312098
334.035553	7245.180664
334.05426	128.857407
335.029846	106.707191
336.048004	59.14587
336.35202	11.414791
352.044861	17.087942
402.076202	34.293839
417.112579	85.045776
461.084381	43.145721
461.099121	831.939941
463.08194	22.421837
463.096436	260.051147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221171
PEPMASS=477.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221171
SCANS=9688
38.962711	229.93959
38.96563	48.805767
43.018353	99.030266
154.034134	19.346516
163.007462	95.902382
181.015366	44.189018
294.041473	157.962952
331.998413	87.082809
333.995819	40.982685
383.073853	24.872858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221172
PEPMASS=439.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221172
SCANS=9689
86.059967	142.829697
102.03376	62.428333
127.02935	234.263809
130.028168	696.904846
135.999298	44.0825
145.039246	178.649887
163.00563	13913.126953
163.018845	40.463131
163.026291	35.063866
163.754181	23.89316
164.040985	13.687134
165.002655	1337.289185
181.0159	3984.047119
181.033401	73.329834
183.008301	82.059624
183.014664	499.342896
239.035629	23.061069
266.048859	154.692947
294.003571	28.195604
294.026245	101.893608
294.042633	36601.625
294.062408	342.537018
294.212006	34.617931
294.922058	16.618933
295.244904	16.523386
295.449951	11.909489
295.46936	11.081647
296.051514	204.051071
296.487518	15.692742
296.907349	11.459972
303.122925	42.175518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221173
PEPMASS=413.843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasisulam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NS(=O)(=O)c1ccc(Br)s1)c1c(Cl)cc(Cl)cc1
INCHI=InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)
INCHIAUX=WWONFUQGBVOKOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221173
SCANS=9690
63.530289	129.0
68.463432	69.0
81.987045	603.0
82.841484	13.0
83.000237	23.0
108.984421	129.0
116.931122	177.0
118.931129	64.0
120.959114	91.0
126.993149	181.0
135.991959	80.0
136.024933	99.0
136.90744	91.0
144.962662	410.0
146.955688	120.0
148.905548	633.0
148.911804	142.0
150.903992	145.0
160.903763	347.0
171.97139	231.0
172.95549	6473.115723
172.96489	749.784912
173.963913	200.0
174.050247	13.0
174.47113	34.0
174.668274	11.0
174.953232	1415.411865
175.915924	55.0
176.020096	12.0
176.902634	86.0
178.899017	93.0
182.759735	11.0
196.601196	11.0
224.868515	597.213501
226.861343	231.0
227.071136	13.0
255.912125	11.0
272.081543	63.0
273.002014	11.0
277.284943	11.0
292.086578	78.0
413.837585	76.0
415.836914	97.0
498.861603	11.0
524.006958	11.0
553.385498	11.0
560.115356	11.0
992.303223	11.0
1042.009277	11.0
1059.665894	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221174
PEPMASS=300.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=32639-99-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221174
SCANS=9691
23.554285	11.0
32.405704	11.0
40.344097	130.0
43.864399	11.0
51.02195	124.0
54.622833	11.0
55.054333	418.0
65.037598	235.0
66.206825	11.0
67.054306	563.0
67.577423	20.0
69.069588	184.0
70.870193	111.0
77.03878	589.0
79.054054	2871.0
79.060844	300.0
79.547005	44.0
79.60305	37.0
80.437592	13.0
81.06855	987.0
82.078461	107.0
91.053535	436.0
92.021339	138.0
92.048782	546.0
93.069756	3367.0
93.487061	37.0
93.753006	38.0
95.085312	127.0
107.038742	59.0
107.084846	1599.0
107.097252	103.0
107.246834	11.0
120.044022	1313.0
133.097198	82.0
133.102631	99.0
134.104736	98.0
135.070435	23.0
135.116547	28032.0
135.12912	494.0
135.172668	11.0
135.223801	33.0
135.421127	80.0
135.492416	11.0
135.624069	11.0
135.638702	11.0
135.946182	15.0
136.00296	56.0
136.054245	38.0
136.264999	25.0
136.545654	42.0
136.815582	23.0
137.220032	11.0
138.008606	12.0
171.025864	40.0
262.404907	11.0
283.153076	94.0
832.359253	11.0
888.558289	11.0
1053.417236	11.0
1244.965698	125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221175
PEPMASS=487.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0686 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(-c2cc(F)c(C(C)NC(=O)C3(NC(=O)C(F)(F)F)CC3)cc2)cccc1Cl
INCHI=InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)
INCHIAUX=WZZIQHIQMWJNLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221175
SCANS=9692
152.032043	1898.680054
178.07251	75.880539
195.060455	4056.581543
195.821915	25.545204
196.0681	13157.253906
196.080429	79.429459
196.086029	186.110275
204.057755	256.718262
211.031647	271.856842
217.021606	1277.483154
223.055618	598.981995
229.019699	509.256989
231.037491	5948.61084
233.034927	1108.535767
239.025024	1416.980469
259.032043	22390.429688
261.149323	17.399015
271.051514	957.876526
291.058624	42409.59375
291.07843	518.445251
292.261566	88.669579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221176
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221176
SCANS=9693
63.023624	476.495789
65.040298	193.734558
68.050514	99.673836
78.034538	730.316162
80.050339	140.321686
82.065308	2555.477783
82.076027	34.470528
84.080734	471.487061
85.064651	193.861145
90.033791	5352.043457
92.049583	568.548767
93.056992	2297.465088
93.066887	155.577179
98.999649	770.876587
100.995834	140.616196
108.045174	220.569366
113.002907	4275.170898
115.00042	367.889679
120.044586	586.497803
126.010857	5102.621094
126.023186	71.642624
128.007553	222.059128
128.026535	1824.566895
130.023239	76.111938
140.997757	9391.178711
141.011841	129.719391
142.995071	559.916687
144.021393	258.448792
154.005936	1464.120728
156.022324	534.873596
168.991882	3806.943115
184.000107	96.384399
184.016037	56265.902344
184.032654	450.420197
184.409668	26.298965
184.417786	77.665565
184.755386	60.495663
184.822968	48.831814
186.012756	2018.949463
186.050995	34.347511
186.26355	29.810778
187.001083	164.718063
201.04274	295.222626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221177
PEPMASS=395.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-15599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1
INCHI=InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
INCHIAUX=WAAXKNFGOFTGLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221177
SCANS=9694
67.042076	213.439713
67.054428	76.516006
68.049423	1102.284546
74.014709	155.435822
78.033707	70.953842
79.054443	96.955368
80.049805	814.945068
80.060532	47.265331
82.065125	1124.451904
83.059898	123.057022
93.044701	114.662148
93.057846	144.002457
94.065376	2110.439453
95.060669	1502.091309
107.060837	1111.275635
108.068375	1303.044312
108.081528	335.171448
108.986198	218.840973
111.025002	294.610718
111.092239	84.180054
122.071983	380.804535
124.087471	926.453674
125.071068	370.88916
128.989883	2412.454834
130.988419	215.537369
132.069138	128.27739
133.076218	137.581329
134.071915	372.654602
136.086578	1789.689331
143.005173	299.06311
146.083801	232.515915
147.000702	720.864319
148.088715	128.023499
150.103348	36.233093
156.976532	115.597107
156.985077	47130.378906
156.996933	3175.984619
157.006729	105.957222
157.666061	10.032486
157.744156	12.155943
157.914642	13.420206
157.945786	19.273808
157.960037	36.61491
158.018005	178.73941
158.981873	4413.683105
159.091339	118.036438
160.088318	100.54731
161.075882	45.762589
174.10173	416.153564
176.118073	286.326843
185.105316	178.13858
188.119827	430.329742
190.135651	212.038345
200.028717	135.684525
200.120178	212.069626
202.133835	2530.723633
220.142059	99.557007
223.032791	124.933228
224.063141	1692.732056
226.05899	296.171112
238.040939	163.484467
240.059097	2085.543945
242.060577	104.862129
242.073212	331.760101
250.042847	144.344849
252.058456	2505.14209
253.103485	17.727722
262.050507	148.371613
268.077637	91.428223
330.121063	157.060272
332.11792	65.007744
346.109711	175.381485
357.12912	363.557953
375.137848	5998.301758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221178
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARETHOXYCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1
INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3
INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221178
SCANS=9695
39.023613	110.634583
42.034447	293.386017
44.049995	5432.964844
44.055271	81.188942
45.045719	91.679276
56.049786	69.601616
57.057716	137.184341
65.038979	5546.621582
70.065468	370.817993
72.081047	7255.600586
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85.089218	38.423443
93.033714	6839.970215
93.041908	15.034609
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100.060303	33.909142
100.112297	14053.957031
100.123055	236.016418
100.13076	14.866314
100.823219	10.15909
101.109932	24.595612
101.306213	16.494852
111.044312	1510.184937
111.053856	51.62455
120.942963	30.562586
120.975784	26.351095
120.982864	52.187958
121.013367	16.657118
121.028786	37175.5
121.040535	3204.228516
121.091255	17.976849
121.109848	13.469984
121.116524	16.82752
121.183006	19.56769
121.720451	10.705395
121.879204	18.707586
121.944115	14.368709
122.004074	10.986483
122.051376	49.926628
122.173882	14.970555
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136.050934	56.667217
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149.060028	9484.672852
149.07692	39.360733
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165.054688	3940.339111
165.067383	28.793427
165.714462	15.152671
193.0858	7879.799805
193.100616	72.750832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221179
PEPMASS=386.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buspirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221179
SCANS=9696
39.023899	113.691406
43.018627	69.914444
44.049793	240.34697
53.014267	43.708843
53.039009	258.71109
55.017239	98.038361
55.054565	677.5448
56.050053	538.796692
60.045586	253.207596
67.054398	1256.047852
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78.03418	530.003235
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80.04966	2120.824951
80.058182	35.95385
81.009666	52.228344
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81.055641	62.385612
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133.063431	325.42865
133.066467	209.893524
134.097122	283.006561
135.079742	175.878494
136.086533	219.601471
140.108017	2062.492676
148.087296	7678.441895
148.097824	166.19841
149.083557	193.74025
150.091507	149.058731
150.102844	5237.635254
151.073975	201.277008
151.099426	91.81601
152.107361	4881.63623
165.114166	383.217957
168.10202	2789.848145
168.116959	69.584618
180.101974	2209.365967
180.139755	107.433983
194.15271	233.108932
219.160294	84.192719
222.148438	4144.063965
222.161163	64.898193
265.190704	4265.623047
291.207184	442.444946
343.214478	499.11734
357.21521	88.078751
384.2388	186.560165
386.035095	41.528351
386.238251	149.571045
386.255096	30427.664062
386.279449	189.400848
386.341858	49.276821
386.535156	25.877373
387.860992	18.869431
387.879456	35.073215
388.248627	56.972996
389.42337	24.798222
390.533752	19.632305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221180
PEPMASS=266.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=antazoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
INCHI=InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
INCHIAUX=REYFJDPCWQRWAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221180
SCANS=9697
39.023029	61.216061
44.050114	189.594025
62.01569	51.230476
65.038971	2739.234375
71.060783	920.761292
72.080833	57.563553
77.039825	253.576508
84.067268	137.724884
90.97068	46.838482
91.004097	87.40937
91.011131	79.267891
91.023186	54.186222
91.033073	134.308792
91.042145	109.62529
91.054535	98874.960938
91.06591	2127.443604
91.331062	222.425461
91.337128	178.261337
91.421677	12.040969
91.548332	17.67116
91.582489	24.696674
91.628448	26.084831
91.651741	16.938251
91.669754	10.348761
91.701759	61.517162
91.712799	14.855065
91.739815	27.894365
91.75132	10.789109
91.758652	21.775547
91.820534	11.691122
91.895081	32.727776
91.915901	11.699631
91.943184	29.468426
92.006317	68.714027
92.036407	49.366177
92.206299	11.850533
92.549347	32.102158
93.034508	24.460087
98.071381	148.308929
104.048615	187.860794
105.056435	151.080872
106.065208	1320.90686
117.057068	104.842751
118.065689	664.376038
121.029312	18.155825
131.074081	38.165836
145.07576	134.862701
161.107025	438.104797
174.102951	282.832031
175.110229	398.630524
176.114288	96.036629
178.079681	57.391064
196.09465	63.153313
196.112122	6041.037598
197.533112	16.79752
266.164856	188.421707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221181
PEPMASS=289.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumecaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
INCHI=InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
INCHIAUX=VEPZOLKTNZOTTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221181
SCANS=9698
37.007339	45.25827
38.015602	47.545353
39.017525	64.888206
39.023533	424.244385
41.039116	891.872925
41.045078	56.229706
43.054375	147.851059
53.040188	38.550205
55.054668	83.589027
56.049519	67.255981
56.658287	17.742821
57.070183	2877.70459
57.076492	21.754898
68.049713	605.623718
70.065468	22795.320312
70.07547	102.325768
70.082596	36.762672
70.72068	26.015156
70.835442	24.066154
71.061577	45.102707
71.073196	60.332108
84.080833	11308.926758
84.089272	161.602859
84.094368	74.866623
84.296356	17.48456
84.956467	10.039332
85.076897	48.287022
98.098488	30.418728
119.085907	111.402008
121.087944	93.539818
122.074402	48.122047
124.111877	78.35318
125.588066	28.078693
126.079613	13.223496
126.127937	43106.542969
126.135117	65.461479
126.140846	203.036118
126.149445	28.189102
126.196327	20.426107
126.224548	23.993429
126.287804	19.570679
126.454689	10.210272
126.602303	18.191969
126.624321	14.033347
126.744171	10.995185
126.777161	15.202547
126.818207	13.458251
126.910583	19.799505
126.94973	12.603083
126.965889	10.468714
127.077408	13.480388
127.10688	13.727963
127.122688	24.941031
127.146103	36.516335
127.840424	11.528101
127.846542	13.49301
131.074142	94.346573
134.09584	26.865498
136.111221	29.018373
146.094604	16.040541
164.108459	124.878983
165.111771	34.205643
289.230347	160.567963
290.228302	37.667503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221182
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=biperiden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221182
SCANS=9699
38.013123	34.247192
39.023876	114.116112
41.039219	251.427689
42.034714	261.486603
44.049873	571.276367
51.023132	35.55442
53.037815	54.461357
55.017826	305.698944
55.054592	2021.040527
55.058838	38.31918
56.049908	140.368362
65.039368	49.732162
67.05542	208.25853
69.07	1233.920532
69.085655	31.043886
70.065498	3764.489014
70.071884	92.935425
70.076401	68.010933
77.039124	572.048157
79.054504	896.325989
81.069542	139.691116
82.064552	45.213959
83.073189	63.562267
91.054123	1004.591064
93.070663	96.954697
96.081032	604.518555
96.092133	21.148905
97.984787	13.110451
98.022255	62.32436
98.031113	16.981293
98.046913	46.472301
98.062866	43.4328
98.077194	103.431152
98.096481	65334.160156
98.108627	894.599731
98.384125	92.952751
98.390312	48.814167
98.44558	11.91099
98.530754	11.85684
98.547256	20.964437
98.670898	35.987377
98.744453	21.81168
98.789398	21.813393
98.806313	12.928218
98.821663	11.004032
98.836105	22.081438
98.881538	19.918047
98.890671	18.406021
98.90387	14.723993
98.915291	15.876944
98.929161	15.960596
98.937531	14.907957
98.956512	21.705404
98.977737	11.173937
99.003059	14.335254
99.015305	16.49066
99.073402	11.570648
99.093178	101.223763
99.195274	11.240438
99.226051	21.928112
99.40136	11.500548
99.455803	15.295984
99.912827	10.170605
99.970268	16.215761
103.054855	328.997314
105.033653	806.467224
105.042244	17.73221
105.070808	321.608398
115.054657	246.32016
116.059723	66.263084
117.070419	421.566864
128.063568	164.678497
129.07077	216.631012
130.074234	45.460274
131.085449	332.517578
133.065063	291.740326
141.069092	154.099686
143.086578	253.125992
155.086029	284.671234
165.071014	72.480972
166.076752	35.704712
167.08548	411.335022
179.083481	71.901276
181.100449	151.508545
194.108292	26.956905
209.13208	291.073242
294.221405	824.462769
294.238098	24.507078
312.231903	1197.230103
312.242462	45.681313
313.232849	54.572163
313.246002	18.250206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221183
PEPMASS=500.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carebastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=XGHOVGYJHWQGCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221183
SCANS=9700
121.027573	52.320301
152.06366	76.438995
165.06955	93.49028
166.084412	12.329893
167.075653	66.717964
167.0858	1878.623779
167.09285	93.488686
191.070084	39.443462
233.118057	120.704849
233.126587	22.317875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221184
PEPMASS=440.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1
INCHI=InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)
INCHIAUX=HGFOOLONGOBCMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221184
SCANS=9701
42.034687	220.485001
67.05397	87.79805
78.033539	136.779495
79.053741	75.288857
80.050278	122.461662
81.033974	78.076294
82.066216	74.695168
93.054817	98.152153
94.065559	72.761261
95.01281	1873.341675
106.065681	207.103363
108.081596	173.605438
109.027901	652.272644
110.059937	926.604553
121.053535	333.117218
133.083145	73.156441
134.06073	476.102997
136.076004	843.517151
138.055176	24019.488281
138.069702	355.433502
138.266205	40.847
139.510025	40.081024
147.091949	2472.026367
147.106277	67.69371
161.108856	72.84169
162.055435	1001.951294
173.108368	123.754745
174.958847	27.065136
175.122787	18312.769531
175.140701	123.077065
175.148666	59.663544
176.375656	17.130377
180.065536	3593.103271
243.160355	63.717205
261.081207	22.766245
261.102692	22.748129
261.155975	36.706451
261.170624	26050.023438
261.189209	73.527077
262.162079	55.356705
262.295746	33.165977
262.558594	27.269911
263.185944	59.722206
275.183777	21.19318
287.185791	141.390091
380.208618	839.779724
440.229034	6836.579102
442.242737	35.917694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221185
PEPMASS=434.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL364255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
INCHI=InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)
INCHIAUX=WJPYSLNVRNBWAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221185
SCANS=9702
68.049599	5861.600098
70.065506	15806.055664
95.085999	6844.426758
96.045509	657.848511
110.096786	1231.667358
165.069733	23817.789062
205.087799	459.338806
206.164078	371.027252
207.148972	6418.51709
234.127884	1274.756836
262.122833	2736.975098
388.238525	42602.285156
389.080627	11.940815
416.233521	721.283752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221186
PEPMASS=455.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL43591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C26H26N6O2/c1-2-23-27-22-10-6-3-7-19(15-24(33)34)25(22)32(23)16-17-11-13-18(14-12-17)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-5,8-9,11-15H,2-3,6-7,10,16H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=MJRFIGQFQGLIDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221186
SCANS=9703
54.033745	50.015282
56.049763	95.812874
68.050514	18.93688
77.039337	475.23584
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80.049614	818.526367
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93.07032	318.034821
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103.055519	112.850853
104.050674	84.427994
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106.065338	1378.533447
107.084076	74.165916
108.081985	43.356972
108.605469	43.772209
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120.080559	1209.846313
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127.055832	61.122272
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206.142288	17.379272
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207.228073	27.432787
207.28241	14.051989
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208.570999	27.121368
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221.127716	1700.680054
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233.105087	27.314228
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354.208008	342.406738
366.195312	189.849396
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367.182739	102.189095
368.187744	85.507401
368.211487	554.233704
380.188568	43.189907
381.207458	525.867615
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383.22403	868.143616
383.239014	32.149559
394.186615	76.207092
396.182343	25.605957
399.217285	419.754303
409.202545	305.63913
412.200073	145.224136
427.207611	149.323425
427.213593	145.337448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221187
PEPMASS=345.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221187
SCANS=9704
23.213749	10.037934
44.051662	100.180908
55.017693	114.414864
70.06485	562.472107
75.022675	150.843552
77.038574	312.81662
78.033859	1030.879272
94.065552	280.067322
95.060234	792.990234
96.045235	30.438221
101.038788	60.981766
104.049507	99.539162
107.060738	141.990524
116.050323	241.200714
117.070465	237.739151
119.060669	437.0625
121.024162	18.246378
121.076195	18500.417969
121.082748	56.320919
121.088707	60.074574
121.878906	27.617422
122.448006	10.314537
126.046761	257.192017
127.054474	20578.960938
127.065788	144.967087
128.04982	1176.498535
139.054184	1341.599609
139.059189	158.303909
139.069534	10.743762
140.04541	100.06356
145.064972	2758.634277
145.079498	70.668777
146.059982	326.771454
147.09169	832.105591
148.086411	78.070297
152.04985	409.012238
153.05748	1354.74646
154.012054	11.582763
154.045288	79.418236
154.065399	28862.703125
154.079269	106.135765
154.086868	73.318825
155.048553	16.808908
155.060593	5113.808105
155.075424	86.498306
162.102844	371.278931
164.118439	11614.042969
164.134125	16.029781
164.146317	32.445591
165.115509	56.493164
170.06041	78.644234
180.054886	192.400467
182.059952	20691.757812
182.075699	56.984234
190.097763	502.236755
198.097824	56.946861
198.105499	90.766136
225.101746	149.838623
225.108826	55.969147
345.17038	276.123535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221189
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiazesim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21
INCHI=InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
INCHIAUX=QJJXOEFWXSQISU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221189
SCANS=9706
65.038689	571.175598
70.064659	52.460815
72.080872	1046.168823
77.038414	67.82534
91.054688	325.080261
103.05455	1206.243042
108.002357	32.529598
109.003586	59.115925
109.011032	19810.851562
109.019897	60.879143
109.024269	119.392242
109.711342	16.723694
111.006683	270.421265
116.049751	172.415466
117.058258	725.163757
117.063393	48.706749
123.031975	55.730728
124.021675	38.26236
131.049835	972.733093
143.073822	48.774578
148.022018	177.169632
149.029282	50.662437
150.00235	108.586182
150.037598	24325.683594
150.052872	137.756073
150.064377	38.812393
151.014099	17.315769
151.020966	62.650734
151.033966	45.003281
151.106995	33.544888
152.034271	209.097031
152.211929	10.852527
175.04129	63.11655
176.052704	231.912537
176.057205	79.383804
178.032288	40430.226562
178.041809	80.511993
178.048615	132.221222
178.693298	17.653339
178.872177	29.03627
178.942093	26.171854
179.028137	131.675797
179.053986	66.562706
179.157379	29.601229
179.211563	26.99995
179.728882	40.935905
180.028137	233.37822
282.08313	139.539017
282.094818	9692.466797
282.116211	26.007967
327.153107	61.44772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221190
PEPMASS=399.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-358 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H22N8/c1-3-16-14-29(30-22(16)23-20(4-2)26-30)13-15-9-11-17(12-10-15)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27,28)
INCHIAUX=LASWNZRBIPFGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221190
SCANS=9707
53.038456	44.601883
56.050377	114.006882
67.041771	67.601585
68.049889	275.845337
71.060768	378.532501
77.039131	1558.293823
79.054192	927.197388
79.060249	75.46183
80.049683	1625.00061
82.066444	143.430374
83.060196	190.405533
93.042969	71.459671
94.054619	53.05714
95.049408	121.102615
95.061035	166.444397
98.07148	301.739594
104.049789	450.517944
107.060097	90.650597
110.07254	215.964676
117.057259	76.887924
120.056534	153.630463
120.080322	116.810837
121.077209	33.344326
122.072029	494.137299
124.087509	298.946808
127.054047	89.903831
128.049179	69.410774
128.082916	59.29422
129.044449	633.714111
129.071976	69.571716
130.039383	41.647758
135.089767	71.915611
137.094696	107.357552
138.102356	804.069336
139.053589	83.401329
139.095551	66.235428
140.049408	328.408203
148.086945	1006.281128
150.103348	43.260231
151.054489	657.171265
151.098495	194.017151
152.050583	133.203613
152.06134	1313.132935
152.118942	60.088409
153.054993	49.938114
153.069611	2269.898926
153.081207	47.933754
153.114334	65.726799
154.066147	104.221024
155.087128	87.659035
163.05481	45.068703
163.097397	250.996506
164.062225	178.258423
164.093216	206.046524
164.104401	72.271103
165.058456	130.192719
165.070282	1008.257996
165.080276	38.508396
165.085114	100.010429
165.113754	4218.596191
166.064728	322.871429
166.081787	123.469971
167.057526	69.352234
167.072556	860.209534
169.064423	63.621025
177.052231	102.697075
177.057739	67.51638
177.070282	35.367233
177.114578	455.358215
178.065201	1529.143066
178.077545	588.201111
179.059128	51.068653
180.080643	8884.024414
180.181091	37.891754
181.076172	63.742474
181.09465	41.012371
189.05687	72.301331
190.065369	2298.947021
192.067917	2390.277588
192.080444	3260.369629
192.099747	148.862503
193.071106	224.689682
195.091507	93.102707
196.075836	40.066017
203.063034	63.633335
205.076416	3050.370361
205.09256	134.520737
206.097992	125.99646
206.169037	58.664974
207.033997	36.152962
207.053802	45.884399
207.074875	37.063786
207.08165	169.885544
207.091888	57342.519531
207.108948	505.732391
207.509659	33.193817
208.078888	157.421997
208.117599	42.977867
208.480911	49.792343
209.486038	36.313328
216.08017	105.027634
217.06987	68.052666
231.091003	54.31612
233.105988	65.292442
234.106705	70.25058
235.093552	143.306702
235.101944	44.720268
246.130341	36.138165
258.109161	78.848671
259.121063	100.649506
274.133514	83.171616
282.101562	158.80098
299.13327	63.092381
313.144592	82.484055
342.173553	91.85717
354.171936	77.021667
355.1698	74.858604
356.187195	1667.412231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221191
PEPMASS=406.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221191
SCANS=9708
44.314865	12.116537
53.002132	150.067001
58.065086	584.564697
59.049515	64.081451
66.033623	51.309135
70.065788	247.357193
72.081116	181.385086
75.002052	29.878559
80.013374	63.490517
86.060265	193.953537
100.075691	1247.939087
100.086975	55.134937
101.01976	125.84256
107.028854	201.008621
107.033371	41.651722
110.02404	172.035599
120.007782	386.075043
122.022148	53.468464
127.024284	64.542381
127.03553	20779.271484
127.042793	124.586082
127.048302	106.53743
127.053566	21.194078
127.574188	10.195985
128.044037	62.121769
136.003174	1065.666626
136.02597	35.647884
150.01857	353.950592
154.013168	100.874237
163.99704	277.938171
177.029236	208.784744
179.081833	81.398399
182.005936	55.448273
200.020798	59.435558
207.074707	79.456955
219.076004	197.379684
235.070633	442.907349
263.043549	32.024815
263.050598	95.610161
263.066071	11848.145508
263.083069	45.575565
263.088135	34.495323
264.082642	41.630051
264.089905	17.649712
264.285217	13.554359
264.779846	21.269495
281.07663	771.48822
281.086121	70.385689
363.114716	712.471863
386.116272	83.567871
388.105835	93.504219
406.118652	486.026306
406.122284	104.023315
407.137512	40.099445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221192
PEPMASS=428.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221192
SCANS=9709
257.051697	63.0
285.038086	94.0
285.047974	253.0
338.058289	11.0
428.099274	120.0
681.840149	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221195
PEPMASS=396.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=252977-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
INCHIAUX=QKIWQBLNTSQOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221195
SCANS=9712
41.038136	85.562508
42.034443	473.641541
43.019241	85.230202
53.03838	261.711609
54.034267	94.293648
54.049614	23.061043
55.029305	2966.339111
55.03598	40.917461
55.0546	123.308212
57.070213	1684.307007
65.038605	63.778198
67.042786	69.12056
67.054749	118.809792
69.044655	905.602905
70.040451	300.936798
77.038849	223.031769
79.054337	1089.500366
80.013161	301.022583
81.031052	129.529709
81.070038	2618.187744
82.039902	13013.289062
82.048134	104.090019
82.610191	25.237419
83.036873	241.41658
83.059341	124.42878
83.063194	41.525955
84.055717	833.688843
91.053818	428.460938
93.057266	973.214478
93.068535	127.544243
95.048889	188.140915
96.055672	1595.768677
97.053749	100.395081
100.050186	794.930481
105.071075	166.355881
106.065514	92.491943
107.085976	187.167877
108.056526	110.682983
108.06929	43.030113
108.081039	1868.467407
110.020729	56.860817
110.059837	146.04335
110.071678	14504.363281
112.086548	634.220093
117.042702	46.116493
121.050446	27.747667
121.076195	99.462425
122.041138	166.677368
122.097054	54.893925
123.06633	73.40303
123.090912	196.401199
125.081673	70.026695
127.073753	72.3759
128.083618	60.498024
130.065536	36.506145
134.045212	71.022583
136.075882	1085.39209
136.084549	134.538361
137.051849	63.028366
149.070969	110.925392
150.090439	125.059593
166.096054	51.701595
174.102066	120.374474
201.112915	32.731644
203.130219	59.207508
204.102234	48.647072
204.143021	163.256409
217.106476	117.638573
232.12883	167.918686
242.098999	37.590069
244.074524	1036.893311
244.123856	466.684296
257.090515	137.152878
271.097717	1683.532959
271.135406	42.976856
272.109589	107.885887
272.119171	916.846924
285.118652	72.049309
287.129883	9007.783203
288.123596	140.372833
299.13266	154.307953
339.168945	41.406071
340.131958	60.309143
368.153473	265.566101
369.175385	68.450005
376.185791	162.028015
381.171631	76.499023
396.155396	51.68679
396.167938	19.887787
396.176208	109.205269
396.194183	15559.423828
396.212463	94.046646
396.218658	31.836622
396.28421	32.378029
396.362488	34.113522
397.22345	62.494846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221196
PEPMASS=439.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221196
SCANS=9713
86.059929	91.459206
127.028793	186.81308
130.028534	401.158661
135.995972	185.707657
145.039902	301.735107
155.03595	139.854904
163.005875	9012.635742
163.019547	122.814278
164.021271	27.64854
165.002228	1542.264771
181.015823	3347.150879
183.013107	564.203247
266.044556	24.835794
294.043091	28738.810547
294.064026	41.681744
295.076416	36.817467
295.151947	20.052788
295.947784	19.549774
296.051178	28.069025
296.14859	32.944611
296.269409	17.421961
312.055756	16.35449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221197
PEPMASS=461.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221197
SCANS=9714
130.026962	152.152802
163.005524	2827.779785
165.002594	222.656433
181.01561	1066.597412
183.014175	202.099152
294.04306	9532.097656
294.057617	25.72665
294.066345	37.101448
295.039307	81.469582
316.025024	5264.952637
316.041321	53.542645
317.018768	51.462704
317.054657	18.209026
334.034821	5132.942383
334.053589	117.36599
335.245728	10.939064
336.025299	102.364441
461.098572	568.976685
463.097015	202.617233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221198
PEPMASS=300.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=32639-99-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221198
SCANS=9715
55.054317	584.502319
65.038658	325.61145
67.054352	1973.904541
69.070068	413.333557
77.038742	1066.763062
79.05426	5344.430664
79.06105	137.882828
79.065872	55.659824
81.069695	1407.764282
82.390236	27.930014
91.053741	716.027344
92.049782	1661.401978
93.069916	7036.318848
93.077858	49.296642
95.050568	104.167114
107.085655	5841.824219
107.098373	133.80246
119.084076	54.066517
120.044449	3027.00708
133.103134	95.545685
135.057327	36.536118
135.104874	157.303146
135.117096	74576.875
135.130981	825.641968
135.282608	50.520008
135.842316	29.763206
135.939423	45.07
136.054123	25.491249
136.076508	31.041206
136.310028	28.175022
136.419388	27.407106
136.503098	32.591831
137.081726	15.214293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221199
PEPMASS=322.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=32639-99-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221199
SCANS=9716
45.033947	53.0
67.05397	114.0
67.210968	52.0
74.19899	11.0
95.084801	26.0
135.118927	81.0
189.150818	80.0
321.243713	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221200
PEPMASS=314.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221200
SCANS=9717
51.022121	92.171646
55.054501	445.943756
63.022293	436.077545
65.03846	586.72113
67.042282	103.866241
71.048958	62.652
78.033531	828.236572
80.052452	167.916122
82.065186	2051.900146
84.081001	383.730316
85.065376	276.376099
86.998062	110.410881
90.033394	6686.796875
90.038872	211.78511
90.044617	105.39473
91.041771	263.006256
92.04937	1175.387329
93.057137	3180.192139
93.068115	81.870567
99.000298	969.203674
110.998337	105.258575
113.00248	5243.258301
113.01075	126.148521
120.043869	766.189148
126.010384	6035.441895
126.033798	60.427757
128.008041	746.279358
128.025909	1434.495483
130.022034	139.373291
138.012421	67.666801
140.997177	12876.87793
141.008591	353.434052
141.914352	20.885233
142.993378	421.37677
144.022278	418.540131
154.004761	2163.48999
154.012909	23.643665
156.001953	130.988815
156.021469	1164.919189
168.992294	3863.425537
169.010895	132.686935
170.987839	186.983902
183.992096	64.18705
184.016449	66334.804688
184.03183	516.418884
184.411072	81.308952
184.420288	57.919601
184.65329	40.93335
184.750259	20.745041
184.856094	29.795994
185.067566	28.680845
185.100708	11.938281
185.625031	46.364189
186.012939	2982.835449
187.003342	314.523071
201.043121	487.88266
314.12619	78.38829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221201
PEPMASS=395.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-15599 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNCC2(F)CCN(C(=O)c3cc(Cl)c(F)cc3)CC2)nc1
INCHI=InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
INCHIAUX=WAAXKNFGOFTGLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221201
SCANS=9718
33.192822	12.992864
39.019112	33.10025
53.038586	86.21064
54.033077	159.339157
67.055168	167.283493
68.049919	737.252258
77.037437	90.852165
79.054077	204.947128
80.049591	746.979065
82.064903	1246.757202
83.086174	33.830032
92.049431	46.675709
94.065338	1967.219971
94.074303	51.722897
94.697906	23.412689
95.058907	942.494568
96.080971	700.904114
107.060226	1607.406494
108.081161	463.484161
108.983559	197.821594
110.081902	107.462669
111.021698	167.443497
111.091118	225.563599
112.029755	71.2174
122.071632	500.492279
124.086037	817.131165
125.070229	279.194092
128.989807	2175.518066
130.98764	192.063995
134.070892	208.3564
136.087036	1929.623169
138.102615	423.407715
142.623505	67.260765
145.074615	113.683617
147.002075	280.224487
156.970871	98.633591
156.985138	39225.679688
156.997467	2582.828125
157.347397	27.870502
157.355896	15.460682
157.420303	20.48807
157.796448	19.513746
157.852219	19.546877
158.227921	14.182034
158.316833	27.555475
158.357346	38.587132
158.981979	3749.27417
158.993393	259.16629
173.107971	45.917381
174.012558	65.4356
174.103058	359.190216
176.118225	251.785324
185.107819	322.230255
188.118912	253.675446
200.025391	174.531418
200.120667	181.704605
201.033249	78.108543
202.13446	2500.561035
202.151245	51.598221
222.046951	78.064957
224.063965	1470.096191
226.042908	68.694412
226.060654	210.368942
240.057846	2008.679321
242.054489	376.959808
242.074615	273.0224
250.043411	60.188362
252.058746	2887.55957
252.07518	140.39772
254.057388	175.340622
254.075531	68.557922
262.055084	104.76133
330.116089	244.108566
357.128632	187.317352
358.109711	67.831512
358.127472	28.487795
359.125214	57.770458
375.138031	5248.516113
375.161224	57.322628
643.792175	10.658842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221202
PEPMASS=266.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PARETHOXYCAINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(C(=O)OCCN(CC)CC)cc1
INCHI=InChI=1S/C15H23NO3/c1-4-16(5-2)11-12-19-15(17)13-7-9-14(10-8-13)18-6-3/h7-10H,4-6,11-12H2,1-3H3
INCHIAUX=OWWVHQUOYSPNNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221202
SCANS=9719
31.349964	58.58474
39.023216	188.23262
42.034294	285.450836
44.049816	5273.063965
57.057827	201.391541
65.038559	6643.703613
65.640427	32.825302
70.06488	361.025452
72.080582	6570.226562
72.090309	16.817017
72.236183	11.714047
93.033417	7518.722656
93.042549	206.384109
100.112083	15333.323242
100.123177	128.828918
101.127327	21.389345
111.044319	1838.84729
121.028336	38446.816406
121.04055	2847.530029
122.279495	14.334253
136.051025	88.245079
148.940948	13.328864
149.059448	10583.913086
149.07373	68.219429
165.054962	4511.472168
193.085754	8615.373047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221203
PEPMASS=289.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumecaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
INCHI=InChI=1S/C18H28N2O/c1-5-6-9-20-10-7-8-16(20)18(21)19-17-14(3)11-13(2)12-15(17)4/h11-12,16H,5-10H2,1-4H3,(H,19,21)
INCHIAUX=VEPZOLKTNZOTTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221203
SCANS=9720
37.007847	59.562969
38.015579	31.038288
38.018864	26.041634
39.023617	346.869476
39.025826	15.759394
41.034435	23.520247
41.039032	820.420349
42.034275	51.549667
43.054825	226.511673
55.054501	31.582754
56.049065	20.579191
57.070091	2649.20752
57.075787	80.300034
59.465538	14.851033
68.049812	380.851837
70.010902	20.68936
70.036163	21.031874
70.050446	41.557713
70.064995	19970.947266
70.074387	212.953522
70.236061	10.826334
70.393532	10.983574
70.957253	10.027236
71.053658	12.328102
71.062675	65.149643
84.080803	8584.44043
84.087379	68.190918
84.090683	148.297653
84.887245	12.293104
91.05294	18.466288
104.887817	15.697912
119.085556	86.377296
120.087418	54.717907
121.088615	114.149673
122.091576	26.388546
124.110161	47.18922
125.990479	14.986356
126.06839	38.83762
126.085693	18.173077
126.103813	21.335386
126.112663	44.83276
126.127754	37508.75
126.135078	32.551292
126.140442	266.807343
126.146729	19.161205
126.24884	20.081915
126.277176	10.644756
126.292953	13.939108
126.652443	11.137856
126.770897	13.400114
126.870712	11.565113
126.944252	12.312262
126.960045	12.908439
126.982956	12.435187
126.991974	24.262587
127.078125	18.715605
127.124077	50.817894
127.147369	10.510457
127.167587	25.756609
127.182747	15.744995
127.423462	12.635559
127.511147	10.048777
131.072647	45.647224
136.113007	62.045158
137.095093	46.192783
146.097931	29.050352
164.106964	139.398193
289.220032	29.214811
289.229309	97.276901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221204
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=biperiden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
INCHI=InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
INCHIAUX=YSXKPIUOCJLQIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221204
SCANS=9721
39.023071	106.878204
41.038662	264.521851
42.034721	243.883957
44.049667	276.824402
45.771248	27.824642
51.022816	20.94949
53.038162	55.48798
54.041447	45.796864
55.018047	216.044159
55.05447	1948.490967
56.048458	171.142258
59.722866	17.55752
67.0541	117.834183
69.07	913.488403
70.065117	4001.142822
71.061195	23.031128
77.03849	507.309509
79.054108	709.033997
82.070442	11.68701
83.073456	245.830948
84.081345	104.919594
91.054321	1173.423706
96.080574	484.033813
98.040657	16.810539
98.076691	39.647533
98.085091	143.611954
98.096489	58429.28125
98.104858	63.439007
98.107864	717.429565
98.207436	34.299099
98.383789	44.941059
98.404297	32.144695
98.432625	12.609959
98.492676	11.49276
98.554947	19.160622
98.625092	23.589878
98.641136	23.826637
98.713982	17.814949
98.738548	31.625505
98.753151	14.266488
98.840904	31.959003
98.860626	17.140413
98.92627	15.132597
99.01342	36.196804
99.058868	35.975235
99.092285	75.48027
99.307922	27.936232
103.054573	340.493195
105.033493	835.098755
105.040787	30.44508
105.069313	341.910889
115.055786	168.726593
116.058632	80.130577
117.069473	344.589355
128.0625	139.61142
129.068542	225.446442
131.08519	230.01799
132.08905	29.950323
133.065216	233.749771
134.067337	66.700516
141.06781	93.314568
143.085648	374.9888
155.086136	281.888794
157.065353	28.666206
166.078964	85.609505
167.085632	605.770081
181.100601	302.582001
209.133148	301.425476
294.220947	1013.455505
295.214081	25.179192
312.232727	961.230103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221205
PEPMASS=440.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3)CCCN4)C2=O)cc1
INCHI=InChI=1S/C23H29N5O4/c1-32-20-9-7-17(15-25-20)19(14-21(29)30)28-13-12-27(23(28)31)11-3-5-18-8-6-16-4-2-10-24-22(16)26-18/h6-9,15,19H,2-5,10-14H2,1H3,(H,24,26)(H,29,30)
INCHIAUX=HGFOOLONGOBCMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221205
SCANS=9722
42.033646	66.03508
44.049789	278.377106
77.038376	50.35619
78.033173	52.906143
81.033371	163.900177
83.065735	15.572507
93.057037	110.523186
94.063103	27.292791
95.012428	1122.573486
104.049011	179.59523
106.064224	139.852921
108.083702	34.39045
109.027168	607.778687
110.060333	696.361816
120.081017	65.548569
122.060341	780.697327
130.06752	150.166397
134.059189	251.553864
134.081818	22.450129
136.076218	497.504211
138.054932	25660.410156
138.067169	162.386444
139.006104	31.324076
139.320541	27.704895
139.634003	23.316034
146.082397	70.931564
147.091446	2261.347168
162.054672	1205.760254
173.107605	235.888016
175.123123	19826.4375
175.150345	43.565765
175.869003	35.191433
180.065933	3783.508301
180.081131	78.905998
243.161469	114.605164
259.167938	23.684772
261.055267	15.63691
261.170898	28634.521484
261.190308	154.012177
261.309235	28.010906
262.740936	22.876909
262.959503	27.810614
263.171661	126.012848
287.18689	227.790329
340.085693	11.530421
354.179871	69.366783
380.208862	1262.422974
422.217621	209.787704
440.229523	7720.707031
440.251282	83.510048
440.26651	30.906857
441.257629	27.968264
441.672485	32.922928
442.668335	10.18169
442.921051	18.727421
443.024475	17.158672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221207
PEPMASS=434.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL364255 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
INCHI=InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)
INCHIAUX=WJPYSLNVRNBWAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221207
SCANS=9724
55.017994	145.127304
67.053581	617.76416
68.049545	3358.524658
70.065002	11271.904297
70.072891	95.510223
71.0494	169.526932
81.032883	494.706451
83.086266	125.284081
85.07605	138.215988
93.069626	214.483719
95.058708	85.860077
95.085442	4006.196533
95.818939	31.887554
96.043068	88.767662
97.07666	344.021423
98.059799	430.859283
110.09536	559.671143
112.11235	1383.660522
113.071152	783.156433
125.070786	747.486633
127.122757	184.999619
165.056763	61.758091
165.069534	14077.337891
165.085846	86.174225
165.096451	60.953842
165.144226	43.889194
166.037537	67.160522
166.102982	47.491199
178.077347	1095.061279
179.152878	153.160843
180.080948	569.609192
181.06366	367.885284
192.053284	67.593704
192.08168	551.015991
204.081161	207.330322
206.165253	261.711578
207.149063	3269.677979
210.168549	116.323212
224.173279	542.103516
232.115204	80.415848
233.119156	729.140198
234.133102	16.347185
262.122314	1863.195435
290.135834	76.054314
291.186096	520.935974
305.127899	202.439392
317.127533	191.975098
371.212219	1065.501465
388.238129	22122.351562
390.232086	138.272141
390.684723	44.408596
391.699127	33.11977
399.225189	69.957397
400.194427	94.479225
400.211517	91.462845
416.234497	640.019592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221208
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL364255 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCC(CNC(=O)C2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1
INCHI=InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)
INCHIAUX=WJPYSLNVRNBWAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221208
SCANS=9725
123.079292	118.0
151.087463	107.0
165.072906	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221209
PEPMASS=455.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL43591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(C(=CC(=O)O)CCCC2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C26H26N6O2/c1-2-23-27-22-10-6-3-7-19(15-24(33)34)25(22)32(23)16-17-11-13-18(14-12-17)20-8-4-5-9-21(20)26-28-30-31-29-26/h4-5,8-9,11-15H,2-3,6-7,10,16H2,1H3,(H,33,34)(H,28,29,30,31)
INCHIAUX=MJRFIGQFQGLIDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221209
SCANS=9726
53.039459	14.105037
55.340603	27.305813
56.048687	53.791168
67.054131	55.530975
77.038559	854.822815
79.054039	1094.910522
80.049431	749.932129
81.070045	87.985909
91.054474	268.728271
92.04847	135.20639
93.069702	499.018494
95.087875	45.153236
103.054878	260.403931
104.049316	107.855141
105.046501	157.194107
105.05851	12.058132
105.069679	62.853909
106.065422	1027.781738
107.085518	147.57959
108.081718	113.747215
109.07579	348.859619
117.070328	218.317734
118.064667	250.681442
120.080475	956.556213
122.095726	107.533241
129.046448	252.757309
129.067902	114.607933
130.065277	43.622177
131.059875	46.889786
132.070038	31.891863
132.080399	108.635597
133.076614	35.08448
134.082825	74.44442
134.096466	665.093323
135.093567	83.65168
140.050232	345.7883
141.068039	64.093651
147.06395	37.540569
147.091751	275.882477
148.074631	177.228409
148.108978	43.137409
150.119141	10.659717
151.053802	251.605865
153.070282	1352.918701
158.085693	74.38166
159.091599	105.254288
160.100372	164.821335
161.106949	672.803467
163.054474	427.438324
163.122482	226.860992
165.069977	467.465057
166.066071	79.604324
167.073029	478.207672
168.068008	67.887886
168.088364	15.388009
173.108047	239.850311
175.123367	2224.418701
175.132919	27.873486
177.053253	16.612356
177.138626	969.589478
178.063843	563.809753
178.077515	4185.084961
178.088852	94.012878
180.081177	4987.771973
180.093369	58.57814
181.066345	53.577534
181.075821	25.25696
181.141342	20.809874
187.120255	53.486122
188.093567	114.692436
188.128632	32.968452
189.099686	26.709755
189.128174	42.171947
189.139313	2815.101074
190.065292	2506.491699
190.071945	15.969993
191.066879	73.921387
192.0681	926.465942
192.075821	62.87851
192.081528	724.569275
193.06572	64.074669
196.073975	63.22279
196.088242	81.481552
201.102692	187.657791
203.105301	102.61924
203.11795	19419.757812
203.135742	154.704788
205.037537	27.094397
205.075363	919.221252
205.129395	64.427551
206.906052	12.96717
206.930817	22.200876
207.091919	25532.251953
207.111237	89.530708
207.117889	47.866543
207.665634	24.46657
207.982986	10.791445
208.073944	263.189484
208.077866	150.178802
208.185013	11.1703
208.497437	12.558192
209.108551	81.403076
209.286514	10.307165
215.118225	85.311745
216.114731	55.421619
221.103821	45.379166
221.128952	1299.088501
222.569321	20.950609
225.093979	30.629635
225.101501	597.979431
225.10994	62.067883
233.130051	15.181201
235.097748	1102.71582
350.178101	38.167912
354.213043	169.239899
364.181885	29.79397
365.190094	45.030376
366.197845	238.767914
367.180695	259.048309
368.212402	520.306885
369.210968	78.978203
381.207794	836.748108
382.184723	39.813454
382.191833	296.916656
382.196411	17.630619
383.188019	27.565992
383.222504	638.597107
394.187103	73.980743
394.195801	15.22787
395.175262	59.79398
399.211639	118.093849
399.217133	125.527191
400.222961	146.755447
409.202698	382.041321
412.202484	277.840759
427.211365	149.423721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221210
PEPMASS=386.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buspirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
INCHIAUX=QWCRAEMEVRGPNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221210
SCANS=9727
44.051651	129.474167
53.039909	273.277069
54.035152	97.358948
55.019291	148.393631
55.05455	1185.486816
55.061787	47.948193
55.197567	19.521128
56.049858	676.263062
58.06728	92.855133
60.04533	193.355881
67.054161	1092.484253
67.058487	81.30687
68.049278	208.286545
69.04512	91.087975
69.056427	62.665077
70.065834	105.442566
71.012932	51.16193
72.080795	1442.640747
78.033768	632.461731
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80.049385	2199.050049
81.044579	752.319214
81.059593	63.373795
81.069946	3691.736572
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82.064575	78.630913
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84.045074	61.2327
84.08091	259.811707
93.070061	207.38942
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96.080505	215.789276
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106.03968	662.634705
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120.055077	376.554291
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124.112404	711.131226
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133.063248	692.285339
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140.106689	2328.999512
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146.070923	68.806488
148.073868	48.289814
148.086716	8140.559082
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151.076584	355.581421
152.10672	4583.712402
162.089828	201.983154
165.114548	194.98819
168.101532	2653.151611
180.102081	2438.70459
180.110794	120.393631
194.155121	172.71727
219.15918	245.923615
220.161972	29.808847
222.097504	45.185715
222.149048	4549.125977
265.190857	5803.789062
265.213623	41.530136
291.205414	409.146484
291.213715	57.350712
343.210236	322.449829
384.240326	224.295212
386.052338	37.285595
386.255096	35429.945312
386.276825	198.231003
387.279999	49.940765
387.528442	18.762533
387.632538	19.756382
387.953674	25.62015
389.008484	23.831194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221211
PEPMASS=345.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221211
SCANS=9728
44.045258	73.597771
55.017754	361.844757
68.049667	122.471024
70.065224	777.191101
77.039009	216.900253
78.033394	776.955994
94.065041	567.854248
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121.07608	20658.029297
121.087456	100.317413
122.072075	428.90921
127.054077	21815.884766
127.06469	118.934059
127.067528	33.686554
128.04924	1339.181152
128.070557	120.059944
139.054306	773.29126
140.050949	609.855408
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145.074005	102.106384
146.058823	209.625549
147.091599	1051.251831
152.05069	488.278015
153.057068	2011.142822
153.967117	54.68293
154.06514	29959.041016
154.074905	30.428709
154.080765	337.032532
154.260864	29.479874
154.622208	63.836494
155.060394	6233.129395
155.241669	36.373768
155.292557	10.984097
155.501556	23.503036
162.102112	239.659454
164.118118	12922.542969
164.132187	154.424896
166.210739	10.209162
180.057785	61.564575
180.6064	26.399487
181.072449	38.775826
182.059982	20831.064453
182.075958	78.595558
182.905914	37.614243
182.946808	21.44454
183.055496	48.299084
190.097	604.868713
225.102905	229.597351
345.16452	179.614075
345.170349	68.994926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221212
PEPMASS=367.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221212
SCANS=9729
21.70199	11.0
48.050007	11.0
54.386459	11.0
61.184021	11.0
67.920166	11.0
84.548599	11.0
127.022125	11.0
149.704529	11.0
164.472107	11.0
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334.294586	11.0
367.152191	95.0
476.074219	11.0
508.43515	11.0
566.707031	11.0
575.27887	11.0
749.490356	11.0
786.625	11.0
1006.444031	11.0
1114.933472	11.0
1206.654297	11.0
1259.820923	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221213
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiazesim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)CC(c2ccccc2)Sc2ccccc21
INCHI=InChI=1S/C19H22N2OS/c1-20(2)12-13-21-16-10-6-7-11-17(16)23-18(14-19(21)22)15-8-4-3-5-9-15/h3-11,18H,12-14H2,1-2H3
INCHIAUX=QJJXOEFWXSQISU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221213
SCANS=9730
39.023933	43.643589
44.05072	127.321579
58.065411	113.093941
65.038574	516.059875
67.054413	15.177475
68.978424	52.528004
70.065933	150.882217
72.080864	905.325439
77.037712	190.311844
91.055527	335.782379
99.080505	10.30479
103.053635	1622.003662
105.068626	59.522007
106.065025	149.205017
109.01059	21039.716797
109.022552	136.313217
109.1017	33.036079
110.141914	17.108559
117.057007	849.805725
117.772087	16.287027
123.027023	109.434074
131.048904	1462.687866
135.013351	193.30867
135.024933	64.809891
136.020782	70.495682
144.078491	44.055603
148.021484	173.819778
150.000214	91.911926
150.007553	52.076618
150.017929	102.138878
150.037064	27791.208984
150.051056	177.343826
151.056274	35.080418
151.661377	47.971436
152.032379	259.398895
172.07489	19.523819
176.051651	258.229401
177.976959	89.696152
178.012558	76.464836
178.020081	30.760527
178.03244	44405.765625
178.047531	533.956299
178.126968	15.546453
178.420547	49.496552
178.42894	48.998997
178.969635	12.020835
179.160995	25.978201
179.70517	19.511053
179.902145	18.240921
180.028778	232.768799
250.126312	55.300964
282.094635	9675.416992
283.106659	152.023682
283.374084	27.739517
284.093689	71.799965
327.152374	145.632339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221214
PEPMASS=399.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-358 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(n1)c(CC)cn2Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H22N8/c1-3-16-14-29(30-22(16)23-20(4-2)26-30)13-15-9-11-17(12-10-15)18-7-5-6-8-19(18)21-24-27-28-25-21/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27,28)
INCHIAUX=LASWNZRBIPFGHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221214
SCANS=9731
56.049099	303.012543
56.057491	95.545578
67.042435	294.533783
71.060158	495.166199
77.038582	1194.935913
79.053879	519.206238
80.049553	1160.5802
80.535851	14.832259
81.043457	172.826431
82.930107	26.047594
93.044724	89.703918
94.052071	61.522556
95.059868	207.426727
98.072098	178.83725
104.049446	198.649567
109.053223	41.99205
110.070755	81.385635
111.076622	73.145088
115.053535	72.127472
122.071724	205.331924
124.086067	48.173958
128.04895	118.532684
129.043945	419.179443
129.056274	65.348488
130.04071	113.995758
135.091324	47.20977
136.087296	234.41214
138.102631	727.24292
140.050079	365.251587
148.086472	717.484497
150.097916	62.001957
151.053299	547.573181
151.099823	101.757088
152.06279	1289.962769
153.070114	1583.093384
153.081985	61.706585
154.065445	187.974731
155.061203	81.399666
163.055527	140.147949
163.098343	383.598053
164.092148	85.94265
165.070343	1548.995239
165.114075	4141.415039
166.064682	191.350235
166.11055	134.953217
167.073868	412.912506
168.066803	213.480759
177.055588	166.624298
177.066193	103.257515
177.111755	349.337677
178.064545	1836.682495
178.077087	558.552124
178.595123	22.181875
180.080826	8298.972656
180.095322	96.022171
181.074799	106.438202
190.06546	2368.467041
190.082886	60.390224
192.068863	1830.808838
192.08078	2695.355225
196.075974	147.200119
205.07608	2013.187866
205.084854	161.253006
205.09407	27.08993
206.083755	4270.280762
206.898514	29.464266
206.997055	53.964935
207.048218	30.974197
207.091934	55392.542969
207.10968	488.25238
207.351974	23.924135
207.519241	57.290302
207.909698	17.399437
208.057709	35.34977
208.075012	103.473122
208.082458	106.80545
208.124771	43.348759
208.161438	16.08568
208.169647	12.543939
208.190475	28.798225
208.343613	13.91907
208.397232	29.762217
208.438553	20.523613
208.509689	40.169727
208.858368	37.988846
209.109039	110.692238
209.315582	29.776245
216.081253	33.595463
217.07724	47.591164
231.094772	78.442886
234.103668	194.070099
235.096573	421.478943
245.107452	134.647659
245.120331	73.58046
255.090271	69.861801
256.099182	54.697765
259.114044	96.420067
259.124939	64.064522
274.132935	159.332306
282.105743	40.088379
309.115051	21.855722
310.142029	26.448017
326.14801	58.374718
341.147034	76.155502
356.186615	1309.325073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221215
PEPMASS=428.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221215
SCANS=9732
257.053375	77.30265
285.043274	83.452156
285.049622	723.176819
286.044525	17.439281
428.105499	213.549286
429.097687	16.744215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221216
PEPMASS=406.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221216
SCANS=9733
58.065845	456.637054
70.064537	381.424805
72.081337	259.312561
80.05172	76.340614
86.059341	176.345566
96.04451	55.170681
100.075478	1386.939331
100.083794	59.622669
101.019875	213.697388
106.027565	56.027157
107.029884	76.349922
108.007904	92.80658
110.023613	103.205147
120.007698	277.203308
122.024193	137.325043
127.023506	58.917046
127.035194	20793.974609
127.047348	354.623383
127.111145	36.777916
127.485649	25.524904
127.780228	21.016275
127.832428	14.98512
127.90052	24.282589
128.002396	22.516933
128.325211	23.725855
128.499573	13.192172
136.002869	1133.911743
150.019943	187.143478
154.013321	28.955832
163.997955	197.973389
168.028381	86.643684
177.029434	399.27179
207.075775	94.436188
219.076965	202.59024
235.069077	309.487518
263.066467	11757.935547
263.422424	23.884399
264.05954	36.705894
264.205841	14.501541
281.077148	776.744385
363.116455	784.612854
406.120575	403.235046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221217
PEPMASS=396.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=252977-51-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1ncnc1COc1nn2c(-c3ccccc3F)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
INCHIAUX=QKIWQBLNTSQOLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221217
SCANS=9734
23.199066	11.0
27.533072	20.0
27.770929	11.0
27.91679	11.0
28.735958	11.0
32.448803	11.0
40.667133	150.0
41.727619	11.0
42.034576	89.0
46.694469	118.0
50.345646	11.0
55.029556	635.0
55.181599	11.0
57.069538	720.0
58.041134	146.0
58.939602	11.0
65.039024	86.0
66.986267	20.0
69.045227	377.0
70.038506	140.0
79.054848	333.0
80.325096	89.0
81.070045	113.0
82.040062	1433.768799
83.060501	102.0
91.055275	73.0
93.056427	111.0
93.060974	99.0
96.057381	152.0
97.051254	126.0
102.658348	95.0
108.045448	162.0
108.07872	213.273697
108.082214	100.726303
110.071686	1680.847656
111.068558	121.0
112.331757	12.0
134.601852	11.0
134.930038	11.0
136.074905	270.0
146.615204	11.0
149.965988	11.0
161.975937	11.0
168.117737	11.0
171.976288	11.0
187.349136	11.0
192.2565	11.0
197.72168	11.0
200.238434	11.0
203.8909	20.0
217.540955	11.0
228.754715	20.0
229.144455	73.0
253.095947	20.0
271.090302	64.0
271.100647	133.0
273.12149	83.0
273.438232	11.0
274.946655	11.0
278.038757	11.0
283.153168	11.0
287.128845	321.343048
287.135803	87.65696
288.506226	11.0
288.559601	11.0
299.0802	11.0
299.129089	130.0
305.085632	11.0
330.868927	11.0
341.28006	11.0
359.649231	11.0
359.923309	11.0
360.078278	11.0
366.147736	66.0
369.847565	11.0
378.255493	11.0
379.025665	11.0
381.758057	12.0
396.182831	78.0
396.195984	662.0
396.361053	23.0
397.182007	102.0
397.938538	55.0
399.312012	11.0
418.313507	11.0
458.690247	11.0
458.784424	11.0
460.710693	11.0
481.79364	11.0
507.684631	11.0
510.760986	11.0
511.542175	20.0
517.841858	12.0
547.21106	11.0
550.906006	11.0
553.223511	11.0
562.884888	20.0
573.848267	11.0
587.381409	11.0
589.6828	11.0
898.739136	20.0
916.986694	21.0
995.048401	33.0
998.85199	25.0
1070.309082	20.0
1105.680786	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221219
PEPMASS=477.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221219
SCANS=9736
38.963398	147.67598
163.005814	29.076504
294.040771	140.823242
331.995667	39.462772
332.005737	20.087988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221220
PEPMASS=461.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221220
SCANS=9737
127.029633	110.527206
130.028778	169.870148
163.005783	3800.908936
163.019791	38.077187
165.00238	512.22168
168.062759	85.481956
181.015488	1012.628784
183.01358	150.495163
288.030548	47.648621
294.042816	10814.844727
294.062927	28.441185
294.988953	23.234959
295.061005	126.660797
296.040863	1498.800781
316.024017	6184.09668
316.040375	44.862
317.206818	19.098236
318.009918	39.891037
318.022614	1315.573853
318.032654	73.194717
334.035645	5173.408203
334.096466	43.240299
335.824036	10.467559
336.024628	155.117844
336.071594	47.839756
461.100098	855.481384
461.126495	21.510443
462.095856	59.146935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221221
PEPMASS=439.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=151602-19-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCCC(=O)OC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C22H19ClN4O4/c1-13(28)24-12-4-7-19(29)31-22-16-6-3-2-5-15(16)21(30)27(22)18-11-9-14-8-10-17(23)25-20(14)26-18/h2-3,5-6,8-11,22H,4,7,12H2,1H3,(H,24,28)
INCHIAUX=ARJSFKAHCUBBQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221221
SCANS=9738
86.060089	296.515167
93.625168	20.221462
127.024887	22.389954
127.030281	252.99649
130.02951	447.709717
145.037689	175.092621
162.927719	13.573937
162.945389	45.39978
163.00592	10299.483398
163.021667	70.166275
164.24736	21.813917
165.003204	1333.999878
181.016357	2597.826416
181.032974	27.246548
182.598587	15.703323
197.1138	19.608171
266.047211	140.306778
268.044891	41.344658
294.03006	72.227829
294.042969	31573.441406
294.065308	103.844208
294.277832	18.513481
296.009521	19.504803
296.061249	50.46447
296.069183	48.158833
296.719025	18.14888
312.053375	67.126541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221222
PEPMASS=322.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=32639-99-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221222
SCANS=9739
36.599693	11.0
41.391468	11.0
73.751015	11.0
99.268623	11.0
99.299927	11.0
117.554741	11.0
135.112549	50.0
136.122162	89.0
136.643082	93.0
295.235687	11.0
353.45694	11.0
488.421509	20.0
580.943359	11.0
582.519226	11.0
831.183167	11.0
833.503113	11.0
937.359314	11.0
1044.771851	11.0
1157.966553	11.0
1229.457031	11.0
1244.016479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221223
PEPMASS=300.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=32639-99-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H21NO3/c20-16(21)14-3-1-2-4-15(14)19-17(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,19,22)(H,20,21)
INCHIAUX=XKZLSYWCDJZTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221223
SCANS=9740
30.752232	24.502865
41.957455	21.233604
43.018261	57.406933
55.054264	487.825958
65.038971	322.927094
67.054344	1755.315552
69.069847	551.371216
77.038467	1004.29834
79.05423	5651.404297
79.06469	64.261604
81.070198	1342.586426
91.053879	649.818665
91.061028	61.297752
92.049324	1702.653687
93.069946	6996.09668
93.079735	47.706078
93.730263	22.732853
94.080185	97.316315
95.048706	67.319885
95.086105	124.181747
105.070488	68.956009
107.085602	4364.57959
107.094765	72.452187
118.003738	32.599964
120.044395	3035.065674
120.052361	76.852386
133.101974	138.408585
135.093643	39.318268
135.101837	115.708992
135.116547	71432.164062
135.129639	586.32019
135.135773	75.699432
135.198654	28.16087
135.316025	13.499331
135.455307	25.246944
135.748611	19.341581
135.841888	13.447943
135.852097	18.050982
135.867371	28.01609
135.911423	15.128361
135.930893	11.79361
135.940811	15.508587
135.971085	20.893305
136.009445	22.373676
136.028473	11.101099
136.036362	39.70647
136.063538	15.814462
136.48996	11.635306
136.784775	10.891282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221224
PEPMASS=378.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=B254UB9ZBA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
INCHI=InChI=1S/C18H20FN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2
INCHIAUX=UPROBLPRPWYJGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221224
SCANS=9741
42.031445	133.233551
43.052414	95.966614
44.047508	283.028687
56.047932	1419.308228
58.063492	1659.88147
68.048203	1954.919312
70.063614	282.321411
71.059593	500.100586
72.061531	96.533249
77.037704	63.755032
79.053413	124.815338
80.048035	517.221497
82.064011	279.32077
83.059761	249.766357
85.075676	247.244217
91.053658	122.14444
92.048431	82.349228
93.033073	176.296005
93.058014	244.726074
94.064659	451.738861
95.048248	299.098846
104.0485	405.759094
105.057152	266.021149
106.055855	127.985435
106.064346	2050.741455
107.036827	78.134529
107.074348	194.706421
108.04409	372.154999
108.080345	310.209412
109.076591	68.489761
110.059868	197.85788
116.048065	201.741608
117.056892	144.991806
118.064728	659.792236
119.040321	87.090919
119.073784	83.40464
120.043144	299.194
120.080666	565.375244
121.051811	977.457336
121.07531	541.040344
121.088623	132.343811
123.067505	332.241089
130.064865	88.889656
132.04422	657.416748
132.067459	193.847733
133.075974	869.199219
133.089203	88.673973
134.047119	902.733337
134.059921	7017.174316
134.072983	174.356262
134.095886	178.971924
135.078613	114.606628
135.091537	943.784912
136.074295	780.737488
137.070129	587.031982
145.07515	535.149597
146.048477	245.600662
146.059296	1382.769409
147.055069	602.860657
147.0905	632.330627
148.06337	1193.375854
148.075989	3579.5
149.070755	2282.642822
149.105362	226.87738
150.062714	126.769287
150.090515	688.723694
157.076141	481.818054
158.059784	199.567764
159.05484	224.352539
159.093079	390.85022
160.062439	338.947083
160.074783	237.438797
160.100616	851.4375
161.070389	4333.660645
161.083328	528.683472
162.091797	488.93869
162.102295	357.171204
163.069214	65.703178
163.086304	12121.44043
163.096939	197.528305
163.105087	212.453003
164.112122	72.054176
165.101898	81.583199
171.093582	103.987022
172.071548	68.327484
172.087738	328.385254
173.071167	727.52887
173.089035	129.688431
173.09491	225.060181
174.079117	1633.35437
174.102707	121.29409
175.073654	322.768768
175.085831	2375.625
175.124481	62.276989
176.078735	293.973297
176.106537	79.739952
176.798676	67.926216
177.092682	124.012421
177.101944	34596.898438
177.117584	295.202148
187.085831	135.038742
187.111984	136.090652
188.082413	339.952576
188.094742	527.94458
188.118301	3924.527832
188.127533	59.522575
189.089676	3828.885742
189.102371	2012.883789
190.134018	510.9104
191.106049	1502.46106
191.117966	345.405365
202.100098	136.490372
202.110458	147.442276
204.113388	12848.755859
204.12973	96.85318
205.110458	214.34108
217.119064	201.953384
218.128677	8939.724609
219.106628	118.745407
219.120972	135.852829
219.137299	102527.4375
219.154633	2526.848633
219.565567	172.194092
219.574783	231.120804
219.954086	66.382805
220.025543	69.74044
335.082672	211.234192
378.127563	11601.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221225
PEPMASS=353.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxaprindine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC
INCHI=InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3
INCHIAUX=QQGGXAOUSKREAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221225
SCANS=9742
45.031055	386.037659
56.047775	111.084457
58.063496	6273.113281
58.07365	83.259033
58.487137	34.729053
65.03688	63.941181
70.064926	94.8731
72.079536	493.564056
77.037567	545.408813
79.053482	250.429474
79.061241	91.163773
84.079674	149.216003
86.000351	57.961269
86.025642	69.856377
86.073875	45.96125
86.083412	39.532562
86.095757	84649.789062
86.106964	1387.245605
86.36525	186.312607
86.370926	164.115784
86.489799	19.788523
86.580757	26.146152
86.70607	21.151215
86.946045	29.837719
87.09256	50.348675
87.768547	13.177464
91.053535	1680.881714
92.048531	90.072151
96.066399	62.779865
103.053383	216.763321
104.048111	799.612854
104.054573	62.85569
104.061424	116.06282
105.069794	431.873779
106.064598	7444.049805
106.078079	26.159622
107.061203	53.232269
114.12722	35655.492188
114.138809	227.284821
114.813194	23.732306
114.915863	26.933235
115.053993	2463.044434
115.065331	29.69025
115.122856	220.330765
115.239349	26.749298
115.814148	46.006405
117.057236	78.315132
117.069496	17435.363281
117.080338	177.39978
118.090157	23.496389
128.061829	118.576256
129.070755	207.495422
131.088028	86.476868
132.08046	271.7995
134.097061	57.35696
147.081055	721.296997
153.06955	131.750092
156.094193	82.820038
157.088547	101.735924
170.097458	169.532135
191.087448	60.356487
193.101715	100.04863
194.101425	35.55611
203.085556	258.36734
205.086182	165.604767
207.102875	48.52544
218.094391	75.244102
220.111526	5425.246094
222.127838	6030.422363
232.11235	83.406364
233.120224	65.881454
248.143784	2652.612793
248.159378	54.741756
248.167679	52.54797
251.164917	64.969437
252.137634	408.03952
252.144684	37.967003
253.142181	94.820602
280.16745	339.741028
280.174164	163.299103
321.234985	120.553307
354.258789	124.608406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221226
PEPMASS=362.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiopropamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2
INCHIAUX=NUWWGCMQIKROIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221226
SCANS=9743
39.020214	171.412766
41.036335	364.576843
44.047737	2137.349609
44.977177	5582.882812
57.055798	138.030579
65.037506	525.240906
70.06459	238.917191
72.080055	320.546997
73.009926	3292.572754
73.560318	21.613678
77.03788	294.116913
79.053612	340.21344
86.095306	73.627029
91.04612	79.116447
91.053314	12512.738281
91.064529	68.553543
91.767899	15.938963
92.06955	31.410461
103.053673	68.186943
105.069206	272.921448
109.010216	8018.871582
111.006439	138.641602
111.025642	299.198151
115.053726	2077.42627
116.062294	659.830139
117.069283	4555.90918
118.077415	498.121887
122.95591	42.753155
123.003517	72.543037
123.025864	43953.511719
123.039398	245.287811
123.048225	18.716936
123.692535	11.633608
124.051598	30.230759
124.11795	12.393168
125.022484	958.004028
134.019302	250.244339
141.067871	56.604599
149.041779	4376.634277
149.052994	59.639954
151.035843	61.959942
151.057663	22018.097656
151.072174	145.178131
151.076675	32.772911
151.708298	16.425274
152.033768	23.462835
153.055801	222.764847
165.069366	1273.478638
167.085678	5471.760254
179.087524	119.315369
193.102097	53.946312
195.115768	100.473564
197.13736	25.831249
252.174973	3681.54541
362.193573	4345.583984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221227
PEPMASS=419.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ranirestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(C(=O)N1)C(=O)N(Cc1c(F)cc(Br)cc1)C(=O)c1cccn12
INCHI=InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)
INCHIAUX=QCVNMNYRNIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221227
SCANS=9744
108.035576	341.56601
186.955383	2126.241699
188.952423	861.253235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221228
PEPMASS=510.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2
INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32)
INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221228
SCANS=9745
82.004562	259.689941
115.054131	103.321594
128.062317	541.530884
153.070053	1153.367188
155.085999	970.150696
158.040024	3865.236328
159.047531	8528.347656
165.070374	602.109131
181.065002	983.015015
193.064636	418.201782
194.016449	37054.738281
194.816299	17.660797
196.013947	6619.285156
196.028564	1341.153442
197.036697	318.727203
209.060257	2379.290039
211.074905	1896.674927
212.026932	2846.170654
222.013474	57.170612
308.063782	742.157898
358.080353	523.455139
376.090271	1015.870667
404.084442	27651.841797
404.108887	165.921478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221229
PEPMASS=345.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130783-39-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)
INCHIAUX=MEPKHRALNXMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221229
SCANS=9746
27.757114	11.0
28.481813	68.0
44.049221	209.0
53.036705	96.0
72.462082	97.0
77.038452	406.0
79.019012	77.0
79.02739	83.0
79.053238	406.0
79.076263	82.0
80.048538	77.0
81.032402	222.0
88.285355	11.0
89.038116	85.0
91.029129	57.0
91.053154	3178.0
91.063599	13.0
91.916908	51.0
93.246796	34.0
105.033005	94.0
105.066811	76.0
106.023659	40.0
106.064453	3953.115479
106.073799	21.0
106.561256	29.0
106.817574	11.0
107.04818	3375.220703
107.056328	103.0
107.604683	15.0
109.028427	203.0
116.697723	11.0
119.045738	75.0
124.075958	94.0
131.046677	110.0
133.100739	120.0
134.06012	1741.0
134.068268	70.0
134.525116	20.0
135.044312	1466.0
135.050278	60.0
135.411911	33.0
135.790497	115.0
136.072495	78.0
137.05925	398.0
144.551346	12.0
149.096176	180.0
150.054321	137.0
152.070251	2686.0
152.818146	14.0
159.082413	359.0
176.106583	195.0
180.102539	171.0
231.143295	66.0
244.219833	11.0
270.516357	11.0
282.141663	111.0
299.172333	106.0
310.14563	70.0
310.170532	44.0
327.171021	694.534912
328.826202	42.0
524.467529	11.0
690.617737	11.0
956.576233	11.0
1207.177734	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221230
PEPMASS=327.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130783-39-0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)
INCHIAUX=MEPKHRALNXMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221230
SCANS=9747
44.01207	104.0
71.076935	11.0
74.929459	106.0
79.686394	11.0
85.039543	11.0
186.893372	11.0
243.964645	11.0
273.061615	116.0
287.652985	11.0
328.393463	11.0
575.987061	11.0
618.899597	11.0
647.127991	11.0
751.865967	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221231
PEPMASS=312.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noberastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1
INCHI=InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
INCHIAUX=VNIOQSAWKLOGLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221231
SCANS=9748
20.629332	45.352234
39.019711	273.312958
41.036423	141.16626
42.031471	376.114471
43.015511	1797.517456
43.022804	106.543892
53.039169	95.439064
55.016163	78.973053
55.052608	3895.387695
56.047913	4109.690918
56.057186	100.091537
65.037178	730.637512
67.052956	1759.552368
77.038063	149.923309
82.064659	264.50116
84.079872	8588.276367
93.043007	202.972397
95.048332	44954.277344
95.058426	397.319519
95.67556	20.061098
96.383026	19.408121
108.054901	170.08345
118.042778	147.283951
120.055519	208.612595
135.066528	18562.505859
135.076599	308.419708
137.08194	351.903778
147.067474	279.679443
201.112457	728.769775
218.140228	17382.269531
218.159012	56.55019
219.135559	410.436615
219.262955	61.821526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221232
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyrosine kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1
INCHI=InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)
INCHIAUX=DMQYDVBIPXAAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221232
SCANS=9749
39.020782	398.791016
44.047295	297.39856
55.052601	10641.856445
56.047867	2646.895264
58.063679	3369.481201
69.068466	3885.602295
70.062965	188.196426
83.084007	88.941727
84.065956	57.569012
84.080231	9677.666992
96.080536	196.252808
110.09594	1141.328857
112.11171	55832.417969
112.125374	242.545517
335.131287	563.65802
362.154785	98.998375
446.235474	6969.356445
446.257538	92.38842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221233
PEPMASS=291.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbinoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221233
SCANS=9750
42.031532	262.574432
44.047455	1038.878662
56.047684	250.611069
57.055931	239.21434
70.064568	1600.700562
72.079994	11856.878906
73.006813	76.912704
77.037834	93.533386
78.032837	424.300354
79.041901	840.437317
80.049553	166.297211
88.07476	885.387634
106.064407	906.493408
107.069878	138.641205
114.044113	96.173294
125.01487	155.21434
139.054199	478.919739
140.048691	318.42868
140.061279	793.578125
141.06723	102.673943
166.065094	3072.373779
167.020432	84.67524
167.038651	132.605545
167.055695	357.266296
167.073181	288262.84375
167.088699	11098.794922
167.388565	64.032738
167.398071	23.326059
167.448349	649.763062
167.456863	699.085205
167.570847	16.630293
167.679443	39.622105
167.783615	69.489738
167.799988	13.989088
167.917999	18.424265
168.154861	16.7285
168.320938	38.901794
168.361343	51.466618
168.452637	21.457001
168.554977	36.326057
168.91333	24.0
168.922867	27.304235
168.94104	16.717588
169.115677	54.814499
169.15361	17.05456
169.404297	40.499352
169.796524	47.598854
170.979919	23.989088
180.078644	151.803589
201.036209	526.825745
201.822937	15.39153
201.855667	42.293324
201.948654	63.064175
202.01593	65.937126
202.026779	52.553909
202.04245	94137.617188
202.060028	1303.987061
202.174133	70.673943
202.454407	82.444794
202.464539	88.955055
202.847641	29.336971
202.883408	40.901794
203.416977	33.892178
204.051682	105.813202
204.520569	11.0
217.059937	90.586647
246.067154	3786.22876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221234
PEPMASS=416.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1
INCHI=InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
INCHIAUX=WUZYKBABMWJHDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221234
SCANS=9751
77.037834	99.0
81.0522	120.0
93.057312	104.0
106.064445	1160.0
108.07991	460.0
110.205811	49.0
112.308083	110.0
162.792328	11.0
194.6241	11.0
230.055725	116.0
230.074783	96.0
259.135376	385.0
259.148254	11.0
259.98584	46.0
267.081329	129.0
274.147552	66.0
281.084778	11.0
282.103729	235.0
282.133759	77.0
285.096161	15.0
292.089172	47.0
292.446259	11.0
294.099945	170.0
294.107819	252.0
390.981903	11.0
807.875793	11.0
954.78949	11.0
978.756897	11.0
1038.000854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221235
PEPMASS=528.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zosuquidar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
INCHI=InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2
INCHIAUX=IHOVFYSQUDPMCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221235
SCANS=9752
191.065659	16.973425
191.085419	12062.525391
191.09729	200.500565
191.107468	35.703793
220.068375	118.336784
221.076157	5097.198242
221.105606	79.519157
241.082245	15154.929688
241.100403	53.353649
241.118256	11.761816
242.097382	35.906822
286.148468	21.430838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221236
PEPMASS=465.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H19F3N4O2/c1-14-8-9-15(23(33)31-17-5-2-4-16(13-17)25(26,27)28)12-21(14)32-24(34)20-7-3-6-19-18(20)10-11-30-22(19)29/h2-13H,1H3,(H2,29,30)(H,31,33)(H,32,34)
INCHIAUX=SZACTJFIRDPPRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221236
SCANS=9753
34.411774	33.435547
77.037079	111.054802
79.052895	154.909058
89.038612	282.313507
93.056786	21.953468
104.04998	115.883492
105.058594	89.796738
106.064812	440.221161
107.048424	182.542053
108.079544	308.639282
116.048836	3274.720947
116.05616	55.779751
117.032585	53.137386
117.044594	69.37149
118.040932	122.809258
128.049164	1223.330078
132.046204	28.498182
134.059784	724.926392
135.044632	617.616272
140.032349	50.327106
142.052826	106.670799
143.031052	65.803978
143.060089	13034.782227
143.070328	185.188858
144.044327	69.541763
144.055145	38.004848
144.067978	407.31192
144.080963	39.673141
145.026505	131.724991
145.040207	79.250725
145.077164	400.558319
146.060226	123.009819
153.045242	951.213196
154.030563	98.669861
160.03656	604.797363
160.054138	65.114944
161.071091	143.577042
168.024048	47.588779
170.072037	64.772949
171.041809	95.098457
171.055115	33845.242188
171.069153	213.055359
171.075211	158.763565
171.753677	16.559885
171.865463	18.237478
172.077759	57.567673
172.177078	18.941141
172.252151	18.967463
172.299561	16.804415
172.35553	28.089264
172.492477	21.121262
173.071472	50.247406
184.076294	80.416428
186.302643	55.187275
188.030945	40.777622
188.054626	73.781868
230.085236	47.264465
231.093155	58.736904
232.076797	78.059326
233.107254	86.702354
234.091751	99.126266
234.114502	38.811581
241.075836	30.233765
243.09314	42.431717
248.115311	111.600166
249.100311	110.706841
249.107803	58.726685
249.118454	54.026497
250.098022	485.593475
258.101715	53.648876
259.085938	338.724823
261.090118	283.693634
261.097656	34.996265
276.113373	3125.397949
277.098145	55.806026
277.847443	17.133566
287.081848	159.89212
295.105011	46.684227
304.003204	47.297802
304.077026	53.962296
304.0914	115.805832
304.107758	48005.851562
304.129303	183.213547
304.306793	20.394859
304.624695	17.311285
305.100342	238.758118
305.130798	23.373793
305.195129	20.987104
305.254547	22.68276
305.411926	20.002445
305.537262	26.564432
306.073761	26.012325
306.081329	24.23064
306.107178	41.448643
306.567627	15.556404
306.731201	19.024984
361.109314	81.851227
375.126068	54.411343
376.125	37.701256
377.140045	1136.370117
387.125	158.306213
389.106049	101.53418
405.134155	1285.458496
406.144836	177.748993
425.105377	16.717796
425.141479	4246.724609
425.163666	22.325006
426.501099	18.602472
445.144257	229.518707
446.150146	36.829651
447.143005	280.99704
448.129303	133.940598
465.127197	78.309486
465.153748	15574.826172
465.17984	68.152
535.922852	16.861767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221237
PEPMASS=379.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tilapertin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)
INCHIAUX=MDLQJNCGZVDZFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221237
SCANS=9754
83.060249	82.922455
84.06765	1348.304565
97.073578	150.945587
143.082352	174.35817
152.062729	213.149567
153.066208	33.69479
165.069519	9534.328125
165.087234	95.630974
165.093628	21.617332
165.99469	34.131184
166.055695	73.253777
166.077408	22947.5
166.08696	276.071838
166.097229	27.035604
166.165665	11.340763
166.212769	13.981188
167.093216	111.888947
171.060303	88.835373
175.053726	39.323967
195.060577	1766.113892
195.077057	53.050159
203.061447	70.621094
214.059189	815.265259
214.077545	39.415718
215.066757	17776.310547
215.083267	223.498703
215.093582	22.580423
215.105072	41.543938
215.864502	27.633602
218.585632	33.057152
233.055313	878.482971
234.914597	24.93392
235.07338	75976.585938
235.092331	1076.800659
235.191376	18.324316
235.239044	19.236469
235.27356	15.502511
235.517914	21.624012
235.526245	66.7798
235.65239	41.467133
235.712952	11.714717
235.868073	21.140867
236.000397	30.245363
236.029968	11.710559
236.048187	20.869751
236.142761	16.251204
236.265274	25.066338
236.29129	24.263714
236.429413	14.025162
236.470718	17.979317
236.522125	36.119736
236.550171	13.977745
236.630661	14.361855
236.649094	29.994501
236.72438	10.066226
236.745239	22.584558
236.794662	10.542541
236.999054	12.011337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221238
PEPMASS=643.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefditoren pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)
INCHIAUX=AFZFFLVORLEPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221238
SCANS=9755
57.069008	88.31942
79.019783	85.361168
147.993423	57.088085
232.002167	229.616257
248.983917	246.336868
373.069489	80.826881
613.091614	253.322479
643.103088	123.362694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221239
PEPMASS=621.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefditoren pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)
INCHIAUX=AFZFFLVORLEPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221239
SCANS=9756
39.019939	54.638554
41.036541	130.800552
55.028332	85.648438
57.019413	91.683182
57.068336	7737.350586
57.076527	42.380428
60.042664	160.056046
71.987587	50.161701
72.044067	88.382843
83.988388	36.099541
91.053108	33.630402
97.063545	55.004826
98.005257	145.322723
98.999969	153.303452
114.00074	57.984943
116.048256	56.31741
119.046135	47.776978
123.004097	49.740143
123.025429	124.9161
123.079643	93.501854
125.004044	1994.428345
126.011711	3471.000977
126.023026	69.508018
126.99707	168.591537
127.019455	1241.01416
127.979866	258.803925
136.022797	36.02079
138.013519	216.4552
138.996216	48.75629
140.998428	419.610504
142.973267	65.123314
145.075668	163.495712
148.018066	48.35067
150.011688	40.113365
150.036606	150.863022
152.052322	89.516289
153.021484	56.162834
154.005676	76.632729
155.014771	200.754852
155.026489	116.926918
155.058365	46.497314
156.015839	37.328358
156.022461	1552.548584
158.020081	78.20565
162.03801	428.835449
162.056396	121.132622
164.031494	33.32296
164.044861	91.5233
166.030579	1654.465088
167.021317	93.777122
174.03566	45.938396
177.047455	304.586029
179.003525	96.405151
179.043518	116.315407
179.06395	81.918808
181.015472	116.350616
182.005341	46.174412
182.024033	461.750153
184.017593	177.576859
189.045059	83.916328
192.047195	59.340744
194.011078	134.341354
196.039932	34.099625
197.048859	1394.161499
199.005951	60.721249
199.042892	41.77108
201.043106	122.729149
201.049454	89.309456
205.043732	187.328873
207.002426	57.722137
207.02182	33.775379
207.988693	3313.904785
208.985611	71.567596
209.012268	833.635315
209.98468	398.7052
210.011902	36.00148
210.020416	1902.397949
210.031204	34.315048
210.072174	86.699509
211.03186	82.043365
213.04425	174.767288
215.024857	86.987709
216.00412	30.993423
217.042389	140.153183
217.062454	59.093605
222.005005	37.011093
223.012192	38.640186
223.035034	65.522079
225.994949	104.173515
227.005173	436.98114
232.03093	64.399559
233.039978	42.792217
236.995712	36.259659
240.082153	43.410309
241.020386	206.201935
241.038742	4240.321289
241.049606	52.11058
241.055634	51.331459
243.035858	177.31517
244.055145	124.805885
246.068085	49.621044
249.014709	809.0271
249.033936	276.76828
251.00499	29.425575
252.984207	112.616089
257.014954	182.441589
258.014587	45.393055
259.033691	45.842163
262.993622	586.930176
264.986359	47.484768
265.00296	41.58894
267.026001	256.348572
270.030945	28.345121
276.024292	90.094002
277.00769	46.677452
278.040192	70.274742
285.010468	811.779968
294.07785	122.855515
299.042786	41.459984
304.01181	47.998562
304.020782	311.827606
304.041931	28.676662
311.063446	54.531269
350.02655	177.348709
355.053711	81.521561
359.011658	29.103327
382.044708	59.167294
386.025726	77.99826
388.035065	41.492867
401.088928	53.011555
414.012543	168.882599
433.031403	59.291576
449.024384	35.645809
461.051758	197.760315
463.043732	35.884136
507.059753	1065.291748
508.059143	149.834534
509.049103	158.781738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221240
PEPMASS=492.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221240
SCANS=9757
51.020641	52.493015
67.052734	257.459839
77.037582	2142.797363
79.027496	348.752197
79.031387	71.780243
81.043701	105.856476
91.053368	4696.466797
91.059792	35.654087
92.023857	50.944809
93.043739	597.723572
93.052826	61.327698
93.069237	1119.25415
94.064552	148.293137
95.048828	1514.199585
97.039383	98.771408
103.053764	10779.995117
103.065651	33.18705
106.039261	13284.670898
106.050903	248.677811
107.082336	81.408218
108.056152	369.573242
109.039543	132.351562
109.052101	293.899902
109.06337	123.67057
111.053276	68.767097
111.05719	70.187813
116.047783	136.036636
118.039719	71.168777
118.05455	222.242279
119.035973	354.977722
119.047821	225.263733
120.044113	463.415039
120.055229	4904.752441
120.070465	36.248325
121.028152	122.264198
121.064468	6024.807617
122.059059	443.75119
123.044342	484.464447
123.066887	1076.112061
130.051437	79.797104
131.035889	71.266853
131.048477	130.293442
131.059753	836.294983
132.045013	156.528168
134.060455	794.851501
134.072479	72.665482
135.04361	698.752502
145.032242	66.998024
145.039597	329.583466
145.05043	153.279434
145.072815	58.313385
147.066635	449.892059
148.062027	81.070549
149.008789	71.638229
149.045609	8946.057617
149.070435	615.799194
150.064606	68.49102
150.296249	24.710621
155.060455	142.594742
157.052658	107.464172
159.067093	104.308586
161.082016	547.695984
161.100739	79.026138
162.055191	129.358002
162.070816	25.540058
163.061188	198.095551
167.015778	1094.181274
171.055511	158.264221
172.072159	82.695358
173.034149	122.891945
173.05835	62.939903
174.0681	55.002266
175.048904	117.922417
175.061066	826.580688
176.032516	62.880093
177.040482	1928.324707
177.076859	151.201767
179.060303	120.355896
184.05925	78.725998
187.049286	259.123932
188.068298	141.454941
189.077057	1939.042358
190.074036	98.283417
191.055054	549.545776
202.072769	1829.768555
203.082397	143.434235
204.050827	1009.575134
204.063354	95.557716
205.068298	170.787628
216.087921	807.114624
217.035446	73.224747
217.071732	5214.149902
218.067902	476.101135
218.217667	29.605434
221.084595	67.834183
239.092361	225.825684
248.09346	53.733795
253.072495	102.599266
254.103546	150.378387
261.100403	127.015678
264.08551	664.472168
265.072815	37.154839
276.087982	561.045166
276.098755	41.274944
278.064178	59.906029
278.070251	139.452652
279.074371	1204.510498
279.112549	173.417313
282.096375	667.833618
283.094055	257.278442
289.09549	177.869949
290.104279	349.495575
292.082825	905.424866
293.089966	330.688019
293.09967	76.890625
294.098114	13163.142578
295.069946	53.269897
295.336792	22.222147
296.119965	148.187012
304.117828	186.142029
306.094513	53.027489
306.134033	114.679688
307.097046	122.966408
307.106232	338.330688
308.11377	2621.755371
310.092682	8138.724609
310.110596	60.896675
322.093872	120.863754
324.110046	447.430084
325.116699	6506.353516
325.133728	73.845016
325.76886	37.61245
350.126404	212.86647
384.112671	299.127136
396.144775	50.46632
414.153809	144.188492
426.15274	233.854019
428.173798	806.63501
492.13327	8483.694336
492.159851	103.974197
492.173309	63.369263
493.783508	25.515375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221241
PEPMASS=514.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221241
SCANS=9758
104.034187	106.560036
128.022308	89.353287
130.025192	142.735596
171.027924	101.560852
209.06781	248.345657
224.055206	76.287781
226.044373	86.025238
239.05368	325.403015
239.08046	138.422546
240.064926	178.192886
242.042587	57.862083
255.045959	11.658521
286.072388	129.211136
300.051056	54.777893
301.055969	405.775879
303.072327	124.935364
312.084778	480.145355
314.062927	171.908569
315.073517	845.314819
316.069977	178.643341
316.080994	2779.79248
316.102875	81.113144
318.095154	95.26281
326.100647	171.558548
330.093658	192.376892
331.06424	239.582886
332.075043	3524.625977
333.102112	100.517632
346.091003	549.778992
346.100616	43.378239
347.098022	1423.121704
514.031555	35.139503
514.115173	10648.039062
514.142273	156.808029
515.711792	29.831656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221242
PEPMASS=295.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itameline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=CC1=CCCN(C(=O)Oc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20-13-6-4-12(15)5-7-13/h3-7,9H,2,8,10H2,1H3
INCHIAUX=CTVQNEVLCGSTKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221242
SCANS=9759
27.849886	11.0
57.031578	130.0
66.286217	21.0
81.057854	90.0
81.069168	124.0
83.091164	102.0
95.084862	143.0
107.04821	158.0
141.323547	11.0
154.320709	11.0
183.082504	11.0
354.603088	11.0
596.70575	11.0
842.46936	11.0
1130.362915	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221243
PEPMASS=555.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221243
SCANS=9760
55.052719	87.0
62.001003	11.0
67.053131	93.0
70.072815	116.0
73.009949	224.0
74.341919	161.0
79.053925	124.0
81.066338	118.0
83.049652	92.0
85.026512	95.0
86.47657	11.0
91.054611	117.0
107.085587	63.0
107.85247	11.0
109.04483	85.0
120.095085	11.0
121.064346	122.0
123.080757	160.0
131.019714	60.0
135.08313	60.0
165.072708	80.0
166.044754	85.0
173.077667	111.0
179.104843	143.0
189.070435	108.0
197.099091	82.0
199.093002	146.0
205.15744	94.0
208.083282	81.0
221.190491	77.0
237.13205	57.0
242.147797	58.0
245.133743	88.0
251.150589	95.0
257.134583	11.0
277.138428	68.0
283.15033	55.0
297.1492	132.0
299.142456	68.0
309.16449	78.0
313.229004	70.0
317.132629	92.0
317.153137	187.0
345.149506	48.0
369.738342	11.0
409.21756	87.0
416.157104	72.0
477.284302	86.0
485.388733	101.0
555.221375	234.0
557.220154	51.0
624.680237	11.0
695.248291	11.0
1069.405273	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221244
PEPMASS=409.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIMOBESONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3
INCHIAUX=LNGNTCFORRWFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221244
SCANS=9761
43.018436	46.735676
46.06292	31.512226
57.031902	61.554817
62.98016	17.691841
121.064308	41.158161
123.041344	106.135719
123.080124	19.902573
147.004593	22.305609
163.070999	13.224854
177.090973	42.832657
179.068787	54.51162
179.108337	10.479166
181.085114	12.294003
193.081039	25.905315
195.098694	11.029713
223.097183	25.466063
237.109192	15.963273
267.118256	16.048428
277.136597	14.331909
277.142975	35.151592
277.176544	11.329264
295.149872	25.711416
349.195312	22.804348
351.175232	29.821852
351.180634	44.886982
409.187561	10.559378
409.221161	36.803967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221245
PEPMASS=312.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noberastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1
INCHI=InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
INCHIAUX=VNIOQSAWKLOGLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221245
SCANS=9762
42.03458	131.733749
43.018536	293.202454
55.05481	509.538483
56.04974	591.5401
65.038971	145.993958
67.054245	539.49054
84.080902	1320.885132
93.046761	102.572609
95.049248	8713.654297
118.040245	88.133942
135.066589	3375.830078
136.063736	55.758095
218.14061	3670.013428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221246
PEPMASS=291.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbinoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221246
SCANS=9763
42.033524	236.505676
44.049973	411.017792
56.049728	83.077972
58.067383	76.946884
70.065208	619.288025
72.080849	2696.235352
72.086777	74.26149
79.041061	133.985962
88.076012	147.615662
103.055779	63.479763
106.066582	239.721481
107.069336	35.719288
115.053116	54.548855
139.054413	168.166901
140.050201	68.418938
140.062378	52.865799
166.065125	564.829651
167.07283	59207.320312
167.088135	575.816772
167.099396	23.334352
167.448776	22.240446
201.034653	184.270477
202.041763	20617.716797
203.453537	11.028363
246.067657	1041.373291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221247
PEPMASS=378.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=B254UB9ZBA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
INCHI=InChI=1S/C18H20FN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2
INCHIAUX=UPROBLPRPWYJGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221247
SCANS=9764
42.034115	116.451324
44.049801	249.894897
56.049881	842.917664
58.065136	1159.601929
65.038628	82.467865
68.049614	1072.111816
69.045235	145.217651
70.064102	96.952934
70.066895	126.009644
71.060486	170.384033
71.073296	116.234009
78.045944	83.477242
79.054825	88.695335
80.04937	316.006409
82.066666	70.063484
83.060837	108.21772
84.068176	160.437943
85.076271	373.073456
91.054611	180.827118
92.049751	179.851105
93.03302	57.621346
93.056961	119.341644
93.068802	54.970467
94.065872	379.057098
104.049568	312.559631
105.037483	52.50547
106.06501	1182.297729
107.049454	82.865646
108.045349	146.021896
108.081207	193.323654
109.050911	59.779579
110.0597	121.334717
111.069473	86.268501
116.05014	296.687073
118.05455	40.481148
118.064865	582.04718
119.071983	169.296768
120.044609	157.445267
120.068726	142.034531
120.081421	354.753052
121.052254	403.34082
121.077492	56.156563
122.059875	478.614014
122.095802	57.596245
123.056183	191.266312
131.072525	92.037613
132.044571	535.321411
132.069046	71.040741
133.07666	145.671448
133.089523	60.891266
134.047119	628.969604
134.059982	3435.981934
134.077377	64.245506
134.083313	253.479782
135.046967	46.867882
135.087692	32.687634
135.092026	590.269897
136.072144	378.424957
136.076706	164.054459
137.082138	320.701996
139.069534	36.280254
145.075592	269.802124
146.046616	91.289719
146.060791	975.239807
146.068161	105.242981
146.08342	173.824478
147.05574	446.818542
147.083298	95.189972
147.092651	492.221985
148.075729	2176.933105
149.070236	1362.036865
149.109573	189.326309
150.068115	99.700386
150.091187	210.077972
151.082779	137.084259
157.076843	416.178162
159.052856	100.261917
159.091431	322.883942
160.063934	228.222122
160.076309	330.368408
160.085358	52.304337
160.099625	382.047668
160.110199	48.980923
161.071014	1744.54895
161.084488	220.232254
161.092361	129.251572
162.065292	129.287857
162.078339	3967.379639
162.090973	283.580048
162.11586	81.452438
163.08638	6214.794434
163.097321	278.349487
164.085999	79.792404
172.093735	65.64608
173.071594	420.604675
173.094299	67.0271
174.079422	1116.109741
174.092972	95.543205
175.086731	1467.896729
176.081848	218.304947
176.110229	63.750999
177.085953	66.025986
177.101883	19488.652344
177.11882	257.476532
178.12616	48.42997
187.086121	76.120766
188.117737	2363.285156
189.090088	1759.158936
189.10199	1068.870361
189.114639	35.864723
190.110626	1040.46521
190.134583	49.611637
192.121979	73.554977
202.098953	109.608383
204.113052	6312.729004
205.10968	79.659843
218.128708	4913.865723
218.143936	110.537437
219.081299	41.039135
219.120331	134.944992
219.136749	56571.164062
219.154205	465.198944
219.566437	37.46656
219.575806	40.506138
220.088593	63.745125
220.339249	36.088215
221.137878	191.975388
335.088562	65.965111
336.089661	99.520172
378.12796	6363.657715
378.149628	73.328346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221248
PEPMASS=353.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxaprindine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC
INCHI=InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3
INCHIAUX=QQGGXAOUSKREAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221248
SCANS=9765
44.049725	82.938385
45.03397	346.921875
58.065384	2771.168457
72.080139	196.408691
77.03933	218.617935
84.082191	86.398842
86.068985	55.144939
86.089012	79.166695
86.096558	41351.515625
86.107239	255.527115
86.365852	40.377846
86.557419	52.403751
86.801247	18.104786
86.826103	57.764126
87.068321	16.06131
87.093491	207.855392
87.198875	12.40964
87.346153	14.125611
87.541962	17.014645
91.05407	843.280579
104.04966	294.351746
105.069519	229.507355
106.065094	3166.35083
107.060806	19.129818
114.127579	17490.876953
114.135689	93.977097
114.141502	148.838089
114.146637	78.299156
114.913559	18.876085
115.053955	1418.775635
115.125671	49.416519
115.17305	16.236296
115.603676	17.105785
117.061577	96.245766
117.069771	10072.34082
117.080002	181.876968
117.80127	15.411016
118.082565	36.850796
118.300842	11.348866
119.084457	103.969337
131.085083	64.070801
132.079361	67.149414
147.080597	288.235382
157.087891	45.750175
170.095963	126.560562
178.078979	92.325737
192.093689	114.462036
203.087051	40.099133
205.091293	100.019569
206.09761	26.785927
218.09346	82.506676
219.104675	63.533379
220.112167	2325.654785
220.273712	15.592949
221.002716	25.459297
222.127106	2623.395996
222.138031	91.729675
222.14917	80.964569
248.143951	1338.269531
248.152481	74.907539
249.150269	171.619736
252.138153	341.459167
280.170929	147.371613
353.259125	40.010593
643.906128	11.233116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221249
PEPMASS=528.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zosuquidar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
INCHI=InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2
INCHIAUX=IHOVFYSQUDPMCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221249
SCANS=9766
97.06488	24.459845
123.078293	18.349945
191.085175	2835.710938
221.076355	1189.574219
221.084076	17.619234
222.082016	32.60442
241.082352	3179.799072
241.095596	30.352961
242.083618	79.213882
383.194885	24.864359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221250
PEPMASS=621.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefditoren pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3c(C)ncs3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)
INCHIAUX=AFZFFLVORLEPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221250
SCANS=9767
41.038998	59.931015
57.070461	1998.682251
57.079689	41.127022
58.996319	44.096012
71.990204	52.780006
99.000717	57.421928
99.986206	37.364536
122.999901	36.628384
125.003548	662.593262
126.002754	52.892937
126.012543	963.509766
126.019424	60.794937
127.979836	56.074696
128.008041	77.907913
128.028122	22.387527
138.013641	154.277786
140.021179	32.659
140.998642	160.845078
145.076813	75.691544
149.02951	48.600868
152.05249	46.515129
153.022873	28.507126
156.023102	335.623047
162.038483	161.450272
166.030258	554.753357
168.026459	51.003616
177.046295	113.038933
179.062683	32.516647
181.01828	64.274307
182.026566	142.766342
183.036179	53.749561
184.017761	34.658493
190.031769	55.466282
197.048492	666.888367
199.043503	51.872299
201.043961	30.942377
201.049133	30.942245
205.041672	58.64381
207.977783	30.411875
207.988052	1304.175049
208.000885	72.463577
208.017639	20.481953
209.013321	311.319519
210.020401	768.165466
211.996536	24.372637
213.997604	32.868061
216.051529	28.344654
217.041931	34.401306
225.046448	16.205536
227.008362	155.90181
231.020767	32.21442
235.035858	61.724552
241.01857	51.938595
241.03978	1732.247803
243.035034	99.568321
244.054657	43.849697
249.015472	272.680206
249.031921	65.73774
252.989288	39.817863
257.016571	120.055527
258.035065	27.865938
259.009827	28.479414
261.015625	13.468803
262.990784	154.380524
262.998749	82.296043
267.024292	32.375389
267.030579	84.789513
276.028198	27.689201
277.029785	46.489563
285.013184	195.443848
304.021606	88.519493
304.027893	33.501301
311.063324	21.044617
342.037567	12.123782
350.017059	11.74227
350.029663	78.051178
352.022278	35.781013
368.982544	34.057793
374.036407	79.407631
385.036224	10.904643
386.014252	32.213863
432.02478	59.127678
507.05835	427.946686
508.068024	21.568489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221251
PEPMASS=362.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiopropamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2
INCHIAUX=NUWWGCMQIKROIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221251
SCANS=9768
39.023746	109.426537
41.039524	203.561295
43.972141	123.928757
44.050018	1445.229004
44.054249	118.483849
44.449051	27.228439
44.805149	45.18269
44.979759	4028.570801
44.985157	54.265377
44.989449	45.490616
46.975681	62.191895
56.050114	217.45578
65.038544	256.510071
70.065559	44.945168
72.080452	293.109924
73.010788	3126.104248
75.006561	64.460762
77.039017	138.358093
79.054031	281.298065
86.097847	110.418541
91.05439	8838.487305
91.063187	83.328178
105.069016	163.695023
109.010681	5715.896484
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111.00605	138.730682
111.026535	380.019379
115.054543	1639.012573
117.070168	3209.550537
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122.948799	11.979863
123.016541	54.284359
123.026161	30357.744141
123.036514	162.479004
123.042915	128.473053
123.115936	11.910038
123.948601	11.989235
124.042679	48.397686
124.510071	13.54661
124.518196	15.896129
125.021568	634.318481
128.061554	40.231449
134.018799	235.388565
141.069443	121.698555
149.042343	3808.543701
149.051102	25.132002
150.058716	29.213602
151.00293	28.345144
151.037842	63.16861
151.0495	23.335732
151.057587	15926.629883
151.069031	28.29183
151.075485	15.951813
152.083969	19.339214
152.192902	14.103271
153.053116	235.610794
165.069641	912.571045
166.069	40.093647
167.085541	4007.86792
169.100159	56.319969
181.101501	60.606972
193.102081	43.82539
195.115662	60.820896
252.161606	23.885063
252.175186	2596.837891
252.188721	63.457447
253.168762	20.697529
253.194595	22.504272
360.171356	16.161547
362.193604	2896.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221252
PEPMASS=295.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Itameline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=CC1=CCCN(C(=O)Oc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C14H15ClN2O3/c1-19-16-9-11-3-2-8-17(10-11)14(18)20-13-6-4-12(15)5-7-13/h3-7,9H,2,8,10H2,1H3
INCHIAUX=CTVQNEVLCGSTKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221252
SCANS=9769
39.024452	330.0
53.038555	339.0
54.034622	81.0
55.055363	112.0
56.012753	245.0
65.038483	415.0
66.046898	1184.0
67.05407	301.0
69.032234	122.0
69.071388	129.0
72.546967	131.0
79.043137	293.0
80.03624	29.0
80.04982	375.0
80.060127	91.0
80.596443	25.0
81.045441	117.0
81.0709	134.0
82.041054	99.0
92.049324	678.0
93.057327	1027.388184
95.084755	83.0
97.066002	98.0
107.059181	120.0
108.034813	98.0
110.999832	76.0
121.042931	101.0
124.076729	300.0
135.05484	103.0
163.145844	83.0
296.140717	76.0
408.435974	11.0
635.144409	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221253
PEPMASS=510.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2
INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32)
INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221253
SCANS=9770
55.054016	193.244522
107.086205	97.837753
128.062271	316.927338
136.084869	133.837753
153.071442	87.102524
155.085068	348.92569
158.040848	965.287231
159.047577	2127.805908
165.066742	176.423691
181.065506	281.88913
182.072693	344.699738
192.003311	141.736893
193.066818	85.856339
194.016571	10578.069336
196.013336	1066.382202
196.033096	342.408936
209.060028	929.923645
212.027588	568.765076
222.010773	112.1493
308.06308	126.292969
376.092957	323.936951
386.077057	147.640015
404.084839	9973.651367
406.276093	79.173523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221254
PEPMASS=345.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130783-39-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)
INCHIAUX=MEPKHRALNXMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221254
SCANS=9771
44.049374	112.782539
45.033405	49.379658
77.03904	147.518845
79.054382	174.198059
80.947174	48.565754
81.035446	85.589676
89.038963	72.720497
91.054169	1266.088745
106.065117	1610.271606
107.049545	1327.660156
109.029076	179.590546
116.047905	106.046486
134.060181	1013.452942
135.043457	471.113251
137.060013	157.466278
152.070694	1186.614258
176.107025	100.417091
180.102341	251.252426
310.150299	70.880669
327.171997	246.513504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221255
PEPMASS=446.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyrosine kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1
INCHI=InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)
INCHIAUX=DMQYDVBIPXAAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221255
SCANS=9772
44.049744	122.51799
55.05455	1252.894897
56.049911	371.755554
56.05563	53.800537
58.065456	527.192444
67.054298	58.758045
69.07016	304.640503
84.080833	1407.062134
84.089851	43.107849
97.089233	178.918091
110.097755	159.085342
112.112122	7012.330078
112.124565	25.043468
112.660713	12.822917
113.214325	10.4356
335.131927	102.1595
361.149963	42.080406
446.234192	630.369873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221256
PEPMASS=416.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1
INCHI=InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
INCHIAUX=WUZYKBABMWJHDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221256
SCANS=9773
44.049873	26.262453
55.055061	17.177206
77.03894	64.069817
79.054947	102.434395
80.049561	53.020432
91.055672	22.298098
93.057716	42.416805
100.076805	35.298908
106.065277	981.134338
106.071274	38.161594
107.066315	13.795151
108.0812	511.371552
108.086784	19.619469
135.091034	71.355553
151.076355	39.601681
161.0849	31.871704
165.089325	11.501104
174.066742	26.4484
189.091293	46.812599
228.054932	14.184838
230.07135	10.873507
231.104828	15.091919
245.122025	10.487635
247.135834	18.265526
258.130219	29.837934
259.137054	355.465271
259.148193	21.639839
267.076813	13.345259
267.083954	57.656773
274.147766	17.257408
279.078186	13.666754
280.087433	66.783562
281.082733	14.107161
281.096069	38.019234
282.09726	43.322716
282.10498	333.868317
282.109833	83.925522
282.119202	13.210821
282.124634	10.15019
283.101562	20.792072
292.088257	52.429642
294.087494	14.864837
294.10141	78.330849
294.105927	137.568253
296.100189	16.125648
309.106995	17.940914
309.115173	208.243057
309.121338	20.916937
310.122284	21.536894
311.10611	23.074251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221257
PEPMASS=465.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H19F3N4O2/c1-14-8-9-15(23(33)31-17-5-2-4-16(13-17)25(26,27)28)12-21(14)32-24(34)20-7-3-6-19-18(20)10-11-30-22(19)29/h2-13H,1H3,(H2,29,30)(H,31,33)(H,32,34)
INCHIAUX=SZACTJFIRDPPRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221257
SCANS=9774
79.054474	108.580063
89.040565	77.254044
90.044479	55.47876
91.055374	69.279671
106.065224	287.95993
107.048676	91.394142
108.082008	122.63607
116.049637	1372.673828
117.042694	42.076462
117.05043	55.923397
118.041328	71.49176
127.042336	36.8955
128.049484	420.70578
133.05275	42.381886
134.059723	375.702209
135.043198	258.815399
142.053635	115.896851
143.060501	5764.690918
143.067657	114.769356
144.042038	37.651207
144.655655	20.517208
145.076889	190.634918
153.044678	329.780884
154.029938	44.664791
160.037857	137.506165
161.072189	80.753723
163.035538	57.418327
168.022156	72.034767
171.054977	15434.932617
171.071121	168.31813
171.079941	31.814672
171.910873	10.74383
172.051407	80.099396
218.085938	38.189011
231.087494	19.437105
233.070587	19.152103
234.079697	47.97245
248.115097	60.614594
249.103439	40.99691
250.099258	214.399445
259.082336	62.230156
259.088074	159.902924
259.106598	52.216068
261.089508	102.998497
261.104431	57.170807
262.095428	35.413681
262.102753	24.847828
276.112701	1274.848877
286.098145	151.662949
287.080414	109.759773
295.102722	44.34071
304.016937	38.212376
304.039948	47.059147
304.081757	61.145542
304.108185	22476.533203
304.130371	61.644947
305.082092	61.790596
305.099792	101.689011
305.272461	24.914175
306.117615	67.292702
306.124939	43.093201
360.111664	18.711666
377.140656	649.835083
378.137512	70.157722
387.128662	81.603439
405.132935	365.230499
405.149231	65.952805
425.123627	67.889053
425.140656	2017.969849
446.147949	38.005257
447.139709	76.667526
465.152557	7485.848633
465.185303	59.460869
466.19162	42.674622
466.512604	25.50214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221258
PEPMASS=379.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tilapertin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)
INCHIAUX=MDLQJNCGZVDZFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221258
SCANS=9775
83.061348	96.962517
84.06765	599.765686
99.091721	76.130157
165.070099	4779.219238
166.077438	14822.807617
166.087769	186.259674
166.096863	65.13459
166.261368	14.630554
195.060425	893.390381
214.056458	337.378967
215.017212	54.44833
215.066711	10756.203125
215.184219	56.725227
220.046463	88.863609
233.056976	625.554626
235.037033	32.457764
235.055695	90.373116
235.073105	47942.546875
235.089767	498.117218
235.906998	16.532639
237.102676	28.461983
379.16684	69.348671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221260
PEPMASS=492.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221260
SCANS=9777
51.022591	126.835632
77.038574	2017.604736
79.029167	201.909317
91.054306	3731.455811
93.045509	420.302856
93.06958	756.029846
95.049873	777.121399
102.04686	114.879051
103.054138	5704.357422
103.571907	31.190157
103.606522	31.033689
106.040001	9021.069336
106.054512	56.460987
106.606102	29.700171
107.03643	118.136002
107.050446	346.141754
116.049408	311.786133
118.052139	87.647278
120.046104	146.897278
120.055565	3057.885742
121.010696	89.114731
121.065201	3512.344971
121.073357	137.957184
122.060493	613.233154
123.043289	567.065369
131.046448	69.207146
131.060013	1042.613892
132.039536	81.38279
134.036423	75.797386
134.045776	145.375916
134.060791	967.23938
135.043289	431.750183
136.075806	111.468033
144.045258	148.876007
144.068359	271.261169
145.039352	145.6716
147.066391	176.996979
149.045685	5763.590332
149.054581	280.367188
149.071625	521.667908
157.050842	97.972511
159.052582	88.028427
161.081482	538.082153
162.053589	172.067032
164.067932	140.395416
167.017059	499.401123
171.054993	257.428864
173.073349	85.684464
175.060837	310.32486
177.040787	1966.890137
177.062592	105.250221
187.048935	94.155403
189.076736	968.324341
191.055664	391.813568
202.071457	974.592285
203.055374	39.379562
204.050003	278.684479
204.0634	50.526554
216.090561	424.785034
217.034561	111.530617
217.072754	4471.709473
217.096359	60.503857
218.068619	454.025696
239.099716	76.209702
249.101913	73.995071
264.089569	616.593567
267.086182	80.463234
276.085693	397.204407
278.10379	160.488358
279.075806	1023.296082
280.092621	59.296677
282.097504	1285.439087
292.081573	434.895325
294.098267	9275.022461
295.09613	94.048058
296.078705	52.983631
296.116486	493.073883
304.119202	209.460556
307.09964	96.586639
307.108215	166.94696
308.114105	1840.289307
309.0867	81.710167
310.093567	5618.990723
324.097321	159.381149
325.11676	4255.558105
326.124176	4627.258789
326.139526	222.424866
350.122345	130.42717
426.150421	234.063858
428.166931	212.768036
492.114807	390.122833
492.132782	5199.59082
494.13678	10.575387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221261
PEPMASS=514.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221261
SCANS=9778
128.022202	96.318901
153.090866	41.665684
209.066223	158.544632
239.054337	197.994202
298.070923	35.641083
301.058929	159.307678
304.076111	48.224777
304.082916	51.157597
312.087067	187.216431
314.065399	79.089767
315.065002	48.919827
315.073059	329.504059
316.080994	1499.433838
327.108887	57.120132
332.075348	1640.929565
333.085602	139.687668
346.09082	147.212952
347.099457	559.394958
514.084106	55.996243
514.115662	5244.158203
514.137268	54.364719
514.159485	25.416054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221262
PEPMASS=555.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221262
SCANS=9779
41.0387	117.824852
43.019043	75.461861
44.979664	100.250809
53.039879	114.449364
55.018108	293.977936
55.054455	394.54483
57.033627	96.794159
69.033432	128.368301
73.010498	601.478821
73.045723	140.51152
75.006943	92.47596
75.026474	124.861557
77.039268	84.950279
79.054024	297.14682
81.070206	231.179398
83.050232	213.280807
85.026924	128.302536
91.053459	222.591339
93.069092	355.171143
95.048805	147.398727
95.08577	166.908203
97.02832	78.408165
97.065201	279.656799
99.044197	236.364716
101.005341	254.025024
101.039673	374.554962
103.020935	147.004654
105.070366	351.935394
107.049278	161.769531
107.085541	290.844299
109.044189	166.114166
109.064545	221.71698
111.046463	269.179657
111.060249	183.771805
116.999191	137.297379
119.016045	5325.972168
121.012329	122.418205
121.065399	792.648254
123.060776	201.941833
123.079987	79.897598
129.070221	102.493111
131.016907	124.756073
131.085159	372.820343
133.064041	101.909935
135.080399	74.499413
137.07518	217.22554
139.055801	448.821228
141.069992	447.357788
143.08609	266.835052
145.06781	87.889923
145.102036	125.075272
151.09317	82.06337
153.069855	88.629616
155.051651	117.030312
155.085938	198.498474
159.080185	179.469727
161.076431	164.791885
161.097443	328.862701
165.070328	89.727249
171.080841	132.100479
171.116333	123.994438
173.063309	258.036469
173.096786	95.171867
175.077148	116.305031
179.085678	141.410034
181.080246	109.893478
181.100815	169.825256
183.101105	170.55957
185.096481	151.492279
187.074905	77.843056
189.070892	93.406548
193.100876	115.116043
195.115479	131.33432
197.096634	106.17469
199.092773	939.006287
201.129227	79.359169
204.094315	63.159
207.081299	153.012512
207.116135	126.1231
209.094894	93.187859
209.134262	127.278954
211.090759	82.877357
215.109177	75.809845
217.101364	104.29599
219.118408	108.811768
221.133606	147.58345
223.107727	150.431534
223.148544	122.755104
225.127182	237.895996
230.107407	52.544041
233.130661	131.398041
235.112183	124.289146
237.126083	271.238861
241.158768	129.854996
245.134048	139.467422
249.107162	88.44091
251.135651	87.612068
251.143372	254.667816
253.140045	106.075272
253.160034	131.307999
255.136978	139.481384
257.133972	134.508759
259.113831	106.896782
261.125702	280.26535
263.143799	181.348755
269.156128	110.414581
271.148499	462.389954
273.155304	78.344589
279.138458	543.345276
281.131622	181.27388
281.152466	112.097107
283.150238	249.925674
289.157898	347.08551
291.144928	83.674118
291.157593	121.77095
293.132874	221.117523
295.148865	83.430832
297.148499	221.559265
299.144531	956.724731
300.151489	100.906425
301.142212	138.701721
305.156555	79.489914
309.170074	112.995682
317.154205	473.435638
319.147186	261.509674
319.169556	124.338776
327.135376	83.928802
327.141541	168.538742
337.163147	592.944275
345.153046	96.348763
371.205383	176.523697
373.199219	126.479866
389.215759	288.952515
409.218536	305.216888
555.223694	3077.015381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221263
PEPMASS=409.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIMOBESONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C22H29FO4S/c1-12-9-16-15-6-5-13-10-14(24)7-8-19(13,2)21(15,23)17(25)11-20(16,3)22(12,27)18(26)28-4/h7-8,10,12,15-17,25,27H,5-6,9,11H2,1-4H3
INCHIAUX=LNGNTCFORRWFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221263
SCANS=9780
43.01865	36.192589
95.084755	19.62426
109.100601	17.55925
111.04496	17.135708
123.042328	43.721947
123.080307	46.801643
125.020058	11.473063
149.095032	20.022354
151.036453	17.576925
177.087646	44.130554
179.067932	42.289051
181.083557	28.098181
193.083649	25.235678
219.099136	12.097898
221.113922	19.485703
237.112061	94.906372
261.143372	20.095236
277.140259	40.554707
279.15979	49.160301
281.137054	12.957444
295.149048	36.976799
321.169617	26.283052
335.180267	27.623652
349.159119	25.033207
351.176788	12.978991
373.158783	23.052216
407.205353	26.543625
407.245819	13.571654
409.175873	19.331404
409.181793	38.233265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221264
PEPMASS=345.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130783-39-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccc(C(N)=O)cc1)NCC(O)c1cc(O)c(O)cc1
INCHI=InChI=1S/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)
INCHIAUX=MEPKHRALNXMWTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221264
SCANS=9781
28.995964	11.0
33.107117	12.0
35.975376	123.0
44.013561	140.0
45.033237	125.0
52.827309	11.0
63.698437	120.0
65.80899	11.0
66.314507	11.0
76.341614	11.0
79.05497	91.0
80.083298	14.0
80.760773	34.0
81.061691	12.0
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83.050606	95.0
89.037468	121.0
91.053871	1069.0
93.07019	104.0
99.975746	38.0
106.064842	2477.0
106.341438	25.0
107.049591	989.0
109.028473	228.0
109.038803	84.0
116.049271	137.0
118.2575	11.0
126.597778	20.0
134.06012	751.412842
134.616562	11.0
135.041916	651.792297
135.068863	48.0
135.121796	44.0
136.325775	60.0
137.060272	89.0
144.372299	11.0
151.0625	95.0
151.678909	11.0
152.07103	1815.0
152.079575	136.0
152.089264	13.0
152.86113	11.0
159.080673	254.0
171.079483	84.0
176.103668	28.0
180.09967	185.0
180.104568	173.0
180.113388	77.0
236.120148	11.0
236.144287	65.0
243.768814	11.0
269.690735	11.0
310.145966	88.0
317.667389	11.0
321.283142	11.0
327.170319	377.0
328.1633	47.0
331.246124	11.0
364.502594	11.0
431.405029	11.0
438.006653	11.0
449.906586	11.0
452.34848	11.0
608.410217	11.0
637.035583	11.0
643.075256	11.0
661.995544	11.0
706.057312	11.0
706.741943	11.0
743.859863	11.0
775.196411	11.0
810.985718	11.0
920.147705	11.0
964.793274	11.0
981.392212	11.0
983.538574	11.0
1117.032593	11.0
1294.8927	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221265
PEPMASS=312.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noberastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2c(NC3CCNCC3)nc3c2nccc3)o1
INCHI=InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
INCHIAUX=VNIOQSAWKLOGLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221265
SCANS=9782
41.039127	189.877304
42.033562	125.05864
43.017815	387.38559
55.054386	329.32663
56.049572	1241.7677
65.039261	328.566589
67.054474	440.131622
84.080948	2976.395264
95.049141	10713.135742
95.06041	125.300194
120.048286	60.98407
120.056702	88.591461
135.067078	4349.245117
201.116364	96.229126
218.140289	3784.199707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221266
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyrosine kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCC(Nc2cc3c(cc2)NC(=O)C3=C(c2cc(F)ccc2)c2ncc(C)[nH]2)CC1
INCHI=InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)
INCHIAUX=DMQYDVBIPXAAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221266
SCANS=9783
44.050415	149.242172
55.054462	1917.880737
55.060558	53.850239
56.04945	534.820312
56.592075	14.382778
58.065285	941.051697
58.0737	21.73303
67.053932	55.25198
69.07019	446.726593
83.066917	51.133938
84.080856	1910.792603
86.0961	80.995178
97.084053	50.87759
97.088524	45.243645
110.09626	179.628448
112.11216	10831.588867
112.12027	110.090858
112.127426	81.600159
113.10894	29.697132
335.134918	118.944252
361.145844	374.914307
446.234467	1534.305298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221267
PEPMASS=416.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupatadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(CN2CCC(=C3c4c(cc(Cl)cc4)CCc4c3nccc4)CC2)cnc1
INCHI=InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
INCHIAUX=WUZYKBABMWJHDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221267
SCANS=9784
20.996735	11.0
21.71965	11.0
24.140511	11.0
25.251884	11.0
27.923534	11.0
32.170376	11.0
37.321655	11.0
45.591454	11.0
49.745785	11.0
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107.227585	11.0
107.722572	11.0
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116.467552	11.0
116.55571	11.0
137.098892	114.0
144.553528	11.0
149.754623	11.0
164.005203	11.0
169.996521	11.0
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190.535645	11.0
203.397903	11.0
218.153091	11.0
231.105469	118.0
240.474487	11.0
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261.142273	94.0
269.670074	11.0
275.52005	11.0
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292.092163	79.0
294.106232	322.0
309.026764	11.0
309.104065	113.0
356.415833	12.0
362.38269	11.0
368.507629	11.0
396.65506	11.0
405.7276	11.0
432.475708	11.0
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437.296936	11.0
464.399719	11.0
487.131561	11.0
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588.172974	11.0
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607.418823	11.0
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650.120178	11.0
660.283264	11.0
700.642395	11.0
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740.65918	11.0
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937.186523	11.0
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1005.529846	11.0
1028.348389	20.0
1049.18335	11.0
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1200.225708	11.0
1216.736328	11.0
1218.81897	11.0
1255.477051	11.0
1260.780518	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221268
PEPMASS=378.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=B254UB9ZBA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1ccccc1F)N1CCOc2c(N3CCNCC3)cccc21
INCHI=InChI=1S/C18H20FN3O3S/c19-14-4-1-2-7-17(14)26(23,24)22-12-13-25-18-15(5-3-6-16(18)22)21-10-8-20-9-11-21/h1-7,20H,8-13H2
INCHIAUX=UPROBLPRPWYJGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221268
SCANS=9785
33.792492	29.534477
42.033478	158.658356
44.049534	194.254028
56.049564	416.494995
58.065296	1142.286743
68.049377	1207.918213
69.044975	125.61631
70.065849	208.236801
71.060913	310.501373
71.072426	138.869125
79.054893	146.992401
80.049507	243.693497
83.060585	290.683685
84.068451	85.094643
85.07618	203.248962
87.090134	85.745949
91.054665	84.606812
93.034134	167.219788
93.05806	173.866577
94.064957	614.234619
105.057259	362.42099
106.065506	1344.758789
107.045937	106.869316
108.045113	65.271141
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115.072594	32.171967
116.047577	57.521118
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118.065094	670.475708
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120.081398	517.918213
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121.05323	488.391418
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123.057854	86.965553
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134.047562	791.662903
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136.100327	180.457962
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160.064072	150.201111
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162.111023	102.343521
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176.082031	397.694366
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187.112167	129.259827
188.095337	130.932465
188.118423	3157.493164
189.0896	2091.607666
189.102997	810.320923
190.104858	126.680649
190.13504	93.620415
191.105682	1432.502075
191.117722	119.238716
204.113449	6250.016113
204.131378	91.252655
204.145935	59.146778
205.482712	15.412235
218.129471	5929.884277
218.145264	91.415146
218.473923	47.472446
218.924347	64.477974
218.957733	31.384703
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219.103668	40.009026
219.119949	102.840416
219.137253	64120.765625
219.15416	665.235168
219.410477	19.416868
219.565781	65.230484
219.575089	110.162247
220.088593	42.830303
220.121765	22.61459
220.716949	10.804699
221.138672	177.696075
378.128784	7053.356445
378.147247	276.471191
380.123749	270.35376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221269
PEPMASS=353.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxaprindine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1OC
INCHI=InChI=1S/C23H32N2O/c1-4-24(5-2)16-11-17-25(20-13-7-6-8-14-20)22-18-19-12-9-10-15-21(19)23(22)26-3/h6-10,12-15,22-23H,4-5,11,16-18H2,1-3H3
INCHIAUX=QQGGXAOUSKREAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221269
SCANS=9786
44.049507	142.611603
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72.080841	282.586121
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103.054932	116.64711
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106.073814	221.331665
107.06073	64.083534
114.059692	20.965561
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114.139877	43.653576
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115.053894	793.929382
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115.123802	90.492783
115.134392	59.244976
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117.07	9443.40625
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128.06279	73.341705
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132.083038	75.51268
134.094635	19.822287
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143.072113	37.148956
147.080475	254.829498
157.090164	33.96788
193.100067	41.146435
203.090088	39.9562
205.091492	131.557465
219.10437	66.513901
220.11261	2755.237549
222.127808	2670.803467
222.161316	24.619406
246.13002	55.596004
248.14386	1495.157349
252.137131	330.194092
280.170746	109.236366
281.171997	57.411472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221270
PEPMASS=528.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zosuquidar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(COc1c2cccnc2ccc1)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1
INCHI=InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2
INCHIAUX=IHOVFYSQUDPMCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221270
SCANS=9787
43.017921	56.438164
70.064919	35.195984
191.08606	3051.349854
191.097092	65.444504
221.07663	1272.709351
241.082703	3944.600586
241.104919	47.751648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221271
PEPMASS=379.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tilapertin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1CCN(C(c2ccccc2)c2cc(C(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C20H21F3N2O2/c21-20(22,23)17-8-4-7-16(13-17)19(15-5-2-1-3-6-15)25-11-9-24(10-12-25)14-18(26)27/h1-8,13,19H,9-12,14H2,(H,26,27)
INCHIAUX=MDLQJNCGZVDZFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221271
SCANS=9788
84.06839	657.178833
88.645004	19.65872
143.080765	112.565063
152.063416	26.288973
165.069839	5460.728027
165.078766	84.027618
165.087341	102.680023
165.095169	17.671333
166.077591	13434.203125
166.087128	181.089859
166.093338	120.347847
166.100616	56.509525
167.091858	17.979923
175.054245	132.322174
184.069839	108.189026
194.052231	97.920097
195.060791	1136.895264
214.057892	334.717529
215.055878	61.339859
215.066895	10559.613281
215.083679	172.293304
215.48349	37.483067
216.790527	15.210751
220.049026	99.799347
233.057526	678.675781
233.065628	46.032864
235.028839	25.831543
235.057571	50.42207
235.073471	42640.386719
235.083801	22.403561
235.092285	321.932343
235.700394	28.95612
236.058746	30.833279
236.232239	14.259945
236.83342	24.905655
237.089691	21.189812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221272
PEPMASS=362.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiopropamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(SCCCNCCC(c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C24H27NS/c1-4-11-21(12-5-1)24(22-13-6-2-7-14-22)17-19-25-18-10-20-26-23-15-8-3-9-16-23/h1-9,11-16,24-25H,10,17-20H2
INCHIAUX=NUWWGCMQIKROIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221272
SCANS=9789
39.02314	95.194977
41.038963	230.975311
44.049938	1393.274414
44.054543	76.562996
44.979916	3137.227783
44.985821	61.784473
45.66906	11.578772
46.975098	60.529083
56.050457	34.144894
58.065922	53.514751
65.038712	362.053314
70.064919	87.497856
72.081161	288.343567
73.010674	2196.775146
75.007286	11.315704
77.038498	174.862167
79.054482	243.147293
86.096817	106.970581
91.054146	8422.089844
91.059822	163.862473
91.066589	57.863316
105.070595	163.656601
108.890106	43.849403
109.01091	5577.851562
109.021927	31.35643
111.006653	64.385742
111.026817	395.838867
115.054237	1243.207031
116.008064	17.811552
116.055664	94.646301
117.031937	18.350035
117.070068	3130.951172
118.076332	421.54068
121.010147	37.840855
122.963753	32.551601
123.018433	56.938068
123.026474	25515.009766
123.037498	49.376678
123.041084	73.807617
123.640053	15.231392
123.874863	15.859691
125.022255	449.231598
134.020203	245.512939
141.071899	87.029312
149.042099	3186.645996
149.050598	116.137878
150.051773	108.580368
151.02002	48.039463
151.037399	77.144714
151.057785	12203.390625
151.084961	28.933365
153.014191	11.951201
153.051605	195.68811
165.070724	701.027527
165.081146	58.505123
167.085678	3401.889404
179.082489	27.134214
193.099854	124.050385
195.116302	70.450111
252.175339	2228.770752
253.571106	18.243349
360.178284	48.327782
362.194244	2671.451172
362.219879	32.571293
363.489777	29.537342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221273
PEPMASS=555.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221273
SCANS=9790
41.039261	78.157768
55.01841	457.185638
55.054626	270.610046
57.034256	75.37883
57.070713	91.491463
59.061436	130.796982
69.034012	138.774063
69.070732	119.36216
71.049767	149.171188
73.011147	394.134399
75.006203	80.927132
77.038864	181.33876
81.06826	224.834671
85.028259	114.013115
91.054359	246.707642
93.069611	202.191788
95.049057	314.487274
97.06501	238.257507
99.044373	281.011139
101.005959	135.062485
101.039276	425.074799
105.069916	341.516418
107.049149	85.525383
107.085197	151.850311
109.064201	270.145782
111.045273	98.795876
117.069221	122.885132
119.016403	4831.955566
119.049904	132.448456
119.08596	121.282402
121.01062	184.552521
121.064674	207.73175
123.06192	97.435341
123.080574	145.94223
129.069443	158.094391
131.014664	115.763695
131.084488	201.957016
133.100815	90.980011
135.081207	275.500824
137.076462	226.707321
139.055634	303.790863
141.070221	265.872101
143.082199	159.910736
143.086716	145.546753
145.064606	232.254364
145.102295	133.963821
147.079071	233.966293
151.091171	176.06546
153.070755	183.758713
155.084518	83.130913
157.065903	100.844795
159.080154	434.828369
159.120605	89.405373
161.076401	144.886124
163.092636	97.516113
167.084671	113.831635
171.080154	119.606583
173.064835	259.733093
179.085876	142.596512
181.100174	158.329193
183.116714	197.769897
187.113403	75.199539
189.069839	91.158417
193.100983	127.759911
195.118423	103.657021
199.093536	1403.787964
199.110001	165.468842
203.085724	93.493347
205.100616	81.136711
207.083313	159.318283
207.118896	197.781586
209.095749	263.044556
219.11731	85.491409
223.111023	170.331207
225.138596	94.110733
226.12709	81.06176
227.086624	88.344666
233.095703	124.720757
233.131256	134.865189
237.125488	260.042023
239.126266	75.734146
239.141266	100.443367
241.104721	112.465652
243.119141	125.654396
249.126495	108.137169
251.141449	296.506989
251.149353	120.382797
253.123413	146.176544
253.137283	100.447418
257.135773	154.686172
259.112335	107.655991
261.126678	296.598267
261.137543	88.523643
263.141479	98.756691
269.152161	230.68634
271.148743	413.381226
273.129822	108.902809
277.121216	112.945122
277.139496	135.321503
279.138031	529.254333
281.13092	114.74218
283.148102	214.996307
289.157928	182.929581
289.167206	105.697601
297.147461	260.669952
299.143707	601.855469
301.137238	132.681519
301.158081	260.032623
307.132263	91.404358
309.124939	103.678444
311.138916	116.928017
317.154663	887.447021
319.152832	238.925247
319.16861	114.915031
321.16449	79.96801
327.134979	86.461868
337.16214	465.055389
346.155365	101.649071
389.203125	117.088707
389.213867	102.174072
391.21344	257.800232
409.21991	527.758362
417.154266	176.343658
466.1604	81.840157
555.221252	3035.072998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221274
PEPMASS=510.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKM43J1EZW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCSC1c2ccccc2COc2c1cc(OCc1nc3cc(Cl)c(F)cc3cc1)cc2
INCHI=InChI=1S/C27H21ClFNO4S/c28-22-13-24-16(11-23(22)29)5-6-18(30-24)15-33-19-7-8-25-21(12-19)27(35-10-9-26(31)32)20-4-2-1-3-17(20)14-34-25/h1-8,11-13,27H,9-10,14-15H2,(H,31,32)
INCHIAUX=KGBKEIVIDHHUFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221274
SCANS=9791
128.063263	321.28595
143.051712	91.698799
155.084473	126.030167
158.038422	618.024536
159.047684	1755.410034
168.001724	165.801163
181.062653	328.921478
183.079865	256.162567
194.017105	7315.043457
194.035965	107.885567
196.014313	1220.450439
196.031113	173.499969
198.032394	89.126503
209.060898	614.770935
212.029755	230.398895
263.161346	87.993965
309.065399	129.216873
376.091522	399.21814
386.075684	157.066238
404.084961	5712.378906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221275
PEPMASS=320.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(2-dimethylaminoethyl)-1-(3,4,5-trimethoxyphenyl)urea [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N(CCN(C)C)C(N)=O)cc(OC)c1OC
INCHI=InChI=1S/C14H23N3O4/c1-16(2)6-7-17(14(15)18)10-8-11(19-3)13(21-5)12(9-10)20-4/h8-9H,6-7H2,1-5H3,(H2,15,18)
INCHIAUX=RHXUHAVACBNNSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221275
SCANS=9792
27.973352	11.0
37.022896	11.0
41.020569	11.0
115.7314	25.0
129.855911	11.0
132.988754	90.0
137.095215	95.0
183.067947	22.0
273.667023	11.0
273.812531	11.0
305.513824	11.0
320.151428	181.0
321.474579	11.0
367.965149	11.0
385.893524	11.0
387.412994	11.0
389.28244	11.0
413.969116	11.0
471.903015	11.0
504.773224	11.0
522.556274	11.0
653.311768	11.0
909.56366	11.0
1118.649902	11.0
1272.832764	11.0
1295.955444	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221276
PEPMASS=291.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbinoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
INCHIAUX=OJFSXZCBGQGRNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221276
SCANS=9793
42.033672	129.70137
44.049904	355.285522
56.050262	87.417519
57.057743	181.347565
70.065109	437.425446
72.080658	2923.781006
88.077667	154.784424
106.065109	196.997147
139.052811	154.939133
140.059357	94.4562
166.065475	529.106934
167.072845	51853.832031
167.086868	406.728638
167.108139	21.264503
167.791962	26.092148
167.805405	34.065411
167.954758	25.072809
168.103378	19.344711
168.221802	27.36405
180.079971	148.769623
201.034561	308.439728
202.041855	21406.544922
202.053802	145.858917
204.050415	48.087605
216.057693	71.728096
246.06813	967.204773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221277
PEPMASS=465.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-amino-N-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)isoquinoline-5-carboxamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c3ccnc(N)c3ccc2)cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H19F3N4O2/c1-14-8-9-15(23(33)31-17-5-2-4-16(13-17)25(26,27)28)12-21(14)32-24(34)20-7-3-6-19-18(20)10-11-30-22(19)29/h2-13H,1H3,(H2,29,30)(H,31,33)(H,32,34)
INCHIAUX=SZACTJFIRDPPRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221277
SCANS=9794
77.039497	124.525002
79.05426	94.855904
104.051537	57.967411
106.064415	255.360184
108.083496	115.058311
116.049385	1314.171387
116.867912	14.478736
117.056808	81.463516
128.049286	377.783966
134.05986	306.927734
134.073242	80.252663
135.047791	72.782997
142.053879	145.39238
143.060425	6114.606445
143.072952	95.462479
144.056	17.053663
144.068115	995.541138
153.048019	150.916962
155.033432	46.689777
157.072708	27.089354
160.037369	381.577209
161.071915	113.348007
168.025925	66.292252
171.043259	150.656464
171.055161	15744.171875
171.070999	192.608963
188.033081	146.150375
231.086365	42.231033
234.105103	41.241009
248.11618	119.2155
250.095963	179.189713
259.088654	140.300583
272.078186	14.623945
276.101715	44.818027
276.113708	1144.992432
303.940826	38.934608
304.073181	56.155701
304.108093	22834.357422
305.055542	12.862041
305.129608	36.107506
305.404022	18.429989
305.632965	47.908897
306.170258	14.218103
360.111877	30.504021
362.107697	40.371666
377.139191	702.151794
387.122925	89.946556
389.104706	36.494209
390.105408	20.814289
405.134216	424.124817
425.140839	2458.822754
447.141968	190.404419
465.083679	59.901024
465.118774	78.508492
465.153931	7493.025879
465.177582	84.842583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221278
PEPMASS=492.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221278
SCANS=9795
39.934803	22.004173
45.400047	75.28907
58.029057	152.947205
65.039368	160.695175
67.054016	130.238434
77.038834	1160.199341
79.028526	142.257248
91.054451	2310.537598
92.192543	20.105637
93.033646	121.113548
93.044563	221.225418
93.07074	260.087463
95.049339	1050.424683
97.038452	85.758804
103.043945	76.335915
103.054428	4927.032715
103.066544	50.850792
104.091309	10.718696
106.040138	6398.271973
106.047142	129.297241
107.047256	227.434311
111.060738	64.502991
113.035049	130.518829
118.052628	54.118813
120.044327	319.327484
120.055786	2041.6073
121.056465	77.434662
121.064705	2902.166016
121.078888	89.981903
122.06089	193.57608
123.043915	574.46637
130.053452	152.229019
131.03804	65.429031
131.061584	424.172302
132.053436	136.842941
134.035233	115.71563
134.042664	27.627752
134.048096	71.553391
134.060013	424.926422
135.043823	640.451721
139.740616	14.447247
145.042694	58.754089
145.048309	49.331421
146.046967	312.834442
147.064392	233.879623
149.045609	4008.061768
149.070587	592.310791
159.0569	77.30426
160.074112	69.850708
161.075043	167.433609
161.081268	362.972137
163.05983	28.080746
167.016571	667.29126
171.056137	104.121292
175.049118	144.608185
175.062241	186.019608
177.037354	92.488503
177.041702	1231.185791
177.064743	169.800064
177.075546	73.601898
187.049652	87.395584
189.077362	916.013916
190.074875	182.073792
191.057617	255.02301
202.073059	465.42865
203.058777	15.795065
204.053116	201.925903
205.072662	179.327713
216.087524	600.213379
217.034653	56.652943
217.072601	3159.662842
239.08873	68.193825
242.065079	67.603004
247.093643	58.703529
249.077667	110.717766
250.106644	52.21582
262.105988	66.42305
264.085236	325.902679
265.069458	55.113758
276.087982	291.496399
276.101501	102.579308
278.103943	127.263954
279.074951	805.895996
282.10025	485.519867
290.103302	204.155045
292.082611	686.023987
294.098419	6343.275391
294.112244	132.539291
300.024506	43.009579
306.098877	95.710754
307.097229	59.218391
307.104492	284.012909
308.114594	1223.440796
309.121368	42.718895
309.886475	57.667351
310.093781	4695.543457
324.107605	360.439636
325.116913	3811.671387
325.193481	33.821777
326.14682	36.859196
327.136475	104.69339
343.526031	24.382902
350.125153	27.463833
384.112274	246.930405
411.133087	72.077896
426.153748	143.456696
428.173615	129.793549
492.13382	4627.119141
492.160431	67.512634
494.132019	40.738182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221279
PEPMASS=514.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC
INCHI=InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)
INCHIAUX=LONWRQOYFPYMQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221279
SCANS=9796
59.050045	17.455574
145.09787	15.181664
209.065811	42.44957
216.087723	17.332745
226.041428	52.046234
239.055084	58.56628
239.071457	31.90929
240.050476	80.844849
240.061218	139.614044
242.041641	37.223412
242.062775	44.697231
301.059967	138.901505
312.088684	92.123863
315.071198	173.688995
315.082764	92.508659
315.095734	19.179241
316.069031	50.498405
316.081757	1046.530762
316.09613	36.152786
317.080414	82.58345
318.099915	22.718575
327.108582	138.383026
328.084656	41.639198
331.066956	61.296783
332.07608	1080.532837
347.094757	61.351162
347.099884	428.369415
406.061371	34.753441
514.116699	3630.657227
514.142334	74.871231
907.270569	12.892591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221280
PEPMASS=395.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Topixantrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNc1c2C(=O)c3c(cncc3)-c3nn(CCNCCO)c(c32)cc1
INCHI=InChI=1S/C21H26N6O2/c1-26(2)10-8-24-16-3-4-17-19-18(16)21(29)14-5-6-23-13-15(14)20(19)25-27(17)11-7-22-9-12-28/h3-6,13,22,24,28H,7-12H2,1-2H3
INCHIAUX=ZHAKYGFJVGCOAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221280
SCANS=9797
42.033016	122.249146
56.048656	84.791847
70.063683	126.750999
72.0802	2209.078369
88.075966	216.109467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221281
PEPMASS=433.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizolastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221281
SCANS=9798
65.038231	80.080421
82.065453	138.375992
83.029388	113.004585
109.044434	14744.669922
109.056259	145.393707
110.039429	35.178268
118.052658	1314.206665
124.049408	131.84584
126.066811	153.533478
132.068466	1177.57251
133.063431	477.814056
145.060257	39.347485
145.075363	490.875763
146.07135	997.680298
146.084122	227.830872
150.066376	835.416138
158.070312	806.976562
158.08046	105.040375
160.086243	2569.686035
164.082138	379.85025
165.090012	1864.32959
170.066864	156.573517
170.074615	164.643402
171.09317	41.523502
172.087128	52.722832
172.100418	470.19989
178.098282	589.056946
182.083618	107.855766
183.091553	244.169846
183.106567	101.231018
184.085999	532.198486
186.101135	229.760178
192.11142	142.194489
198.102249	1781.732788
199.110016	3691.682373
212.119522	103.008415
254.108109	2232.731201
280.114258	15.881243
280.124573	1030.260132
308.14386	11.008041
308.156158	8383.224609
308.17511	124.362885
308.183228	94.870117
324.171509	69.813225
433.215118	2477.602539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221282
PEPMASS=367.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1
INCHI=InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2
INCHIAUX=SWKACZZMDOWWGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221282
SCANS=9799
37.006912	369.737274
38.001831	51.337555
39.022339	1723.312012
39.025517	113.180237
41.037971	1728.937622
41.042953	141.939301
43.017914	36.173763
45.032879	153.855347
53.038235	91.275398
54.033211	96.256927
55.016983	2577.980713
55.023315	157.011108
57.032486	254.365768
65.017509	41.708893
65.037628	4102.35791
65.047676	13.792954
67.053284	3820.184082
67.061775	65.976257
69.03289	134.721298
69.043793	2026.163452
77.037521	178.759979
81.04377	767.90625
82.052048	1363.44104
83.05056	94.310936
94.041023	25.880568
95.048607	305.185791
98.998764	112.248962
115.053047	97.634407
122.998817	337.154785
125.015999	73.515816
126.046661	116.271149
128.061127	133.034088
132.959641	91.156708
139.006638	103.93615
149.013855	115.01783
158.975983	15226.180664
158.986801	101.686165
158.991882	69.841736
159.002106	46.521515
160.704987	18.025003
160.917526	13.913763
160.960678	32.306564
160.973358	3947.481201
161.014145	130.576431
162.022385	1332.488037
164.018585	119.151031
170.977325	54.586361
172.953094	283.648499
172.960846	81.437935
172.970047	69.978287
174.953735	175.133453
179.026688	57.586346
180.033676	44.405003
186.969559	179.06189
188.967133	122.487724
196.991898	1070.735474
198.989975	327.553619
255.00853	4837.123047
255.030029	63.40707
256.001953	33.957584
257.007446	1461.651489
257.018311	53.298466
257.04245	31.501301
258.991852	218.830261
293.025116	97.541084
295.020172	57.733215
327.029999	3965.647217
327.056122	36.069862
329.017242	99.600761
329.026825	1265.366821
329.045685	28.660721
367.061218	11355.27832
367.084778	94.404617
367.088623	68.819435
369.057526	3236.992432
369.122742	10.048965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221283
PEPMASS=612.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1
INCHI=InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)
INCHIAUX=BRXOSTDCWWZMCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221283
SCANS=9800
44.048981	167.680695
55.053638	71.516716
70.027687	240.78923
72.079971	1330.094482
82.064438	48.97303
86.095924	18191.517578
86.107635	171.255402
86.365623	37.247547
86.371315	29.159611
86.387863	28.552593
86.856865	18.015131
87.092064	148.240463
88.038361	692.465332
88.044334	48.256008
93.055107	70.944405
99.090904	98.316399
100.074982	61.588211
106.06456	8838.265625
106.077362	32.385685
106.880974	23.476278
107.021767	19.11558
108.080467	2003.894043
108.282661	11.13406
110.023529	39.398659
118.08532	1785.178467
127.086365	1014.49231
127.0961	90.642616
132.044586	106.584824
134.058975	1048.411377
134.076263	30.421848
139.121475	10.885996
141.102646	183.005264
142.084106	345.087006
146.060226	47.54678
152.070999	1117.369385
155.082611	100.076988
155.116959	28.738384
169.095001	290.020111
170.081726	85.097534
173.092819	637.641907
183.111572	97.704102
187.107666	1281.384644
198.075638	269.155457
215.102936	121.555588
219.146973	29.158901
219.153198	91.987877
229.117905	43.932106
233.108261	126.766869
233.113846	197.149277
239.118607	635.7724
245.128036	74.023811
247.143936	117.607552
267.11319	3410.300049
273.120728	56.622074
352.201447	3019.557617
352.220367	52.073288
362.169006	51.680855
370.218414	25.788807
380.195404	538.867249
429.121399	21.671154
449.220337	94.235016
495.225952	272.444061
716.917542	10.438215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221284
PEPMASS=504.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-4877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
INCHIAUX=SMFXSYMLJDHGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221284
SCANS=9801
20.783484	11.0
43.826229	11.0
46.524158	11.0
48.713329	11.0
77.974213	11.0
82.063728	93.0
86.096336	275.0
90.818047	43.0
91.052925	2157.0
92.0616	111.0
92.387398	13.0
95.086441	96.0
95.528038	88.0
105.070015	102.0
109.066116	96.0
112.108398	120.0
118.787064	49.0
119.049042	3564.785156
158.437271	11.0
176.107147	1040.0
177.050949	11.0
177.391754	47.0
187.899689	11.0
227.767593	11.0
247.179504	644.0
306.513855	11.0
324.409882	11.0
369.726501	11.0
490.123566	22.0
881.594788	11.0
954.138	20.0
1214.526855	11.0
1221.807129	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221285
PEPMASS=314.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=280571-30-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=C(O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)o1
INCHI=InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)
INCHIAUX=HFHDGHOGHWXXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221285
SCANS=9802
43.018291	10.786169
55.053638	15.876693
67.053947	15.550548
68.996277	73.622604
69.006798	19.704157
70.039452	169.320419
81.069489	30.11529
91.053925	17.981083
96.018532	499.75296
96.024101	12.502418
109.044853	77.704933
109.098625	10.606593
114.029037	28.298691
117.067802	15.895134
121.027771	27.443605
127.053543	100.257309
138.025269	11.214848
138.030533	96.343529
146.052353	86.743973
147.060532	82.721718
149.023468	29.903046
155.05899	21.377552
175.055298	62.180763
203.05014	259.963837
203.058777	10.308456
245.061798	51.910881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221286
PEPMASS=338.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221286
SCANS=9803
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229.14209	116.048416
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243.164658	67.279701
338.141968	68.798988
338.164307	8457.745117
338.185699	129.509125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221287
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016221287
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249.102203	7188.947266
277.098053	2262.663086
460.27301	415.731781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221288
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=MJHOMTRKVMKCNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221288
SCANS=9805
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221289
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=HITMZSXZYGLDCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016221289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221289
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221290
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=PLMAPPWZOQMTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221290
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402.563446	33.955559
1214.001465	80.545959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221291
PEPMASS=421.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221291
SCANS=9808
22.788643	11.0
43.892799	11.0
67.053627	93.0
86.059494	101.0
94.064606	115.0
95.049011	187.0
98.093704	440.0
100.077217	107.0
107.049812	101.0
114.091042	218.0
121.064293	120.0
122.8508	11.0
124.044411	115.0
124.053162	96.0
132.053604	111.0
133.024597	89.0
133.030029	86.0
135.079437	70.0
138.058319	74.0
145.982407	20.0
146.060226	70.0
146.576981	11.0
147.035599	122.0
154.065216	81.0
160.052582	151.0
162.043747	95.0
173.081848	126.0
186.155579	11.0
222.939026	11.0
240.542542	11.0
266.809601	11.0
281.833374	11.0
292.639984	11.0
339.749664	11.0
386.201813	11.0
412.270325	11.0
421.173706	67.0
547.328613	11.0
601.303467	11.0
665.346497	11.0
909.778931	11.0
1040.038818	11.0
1166.984375	11.0
1189.759155	11.0
1249.257446	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221292
PEPMASS=399.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221292
SCANS=9809
39.022793	1415.168213
39.026825	164.554077
41.037888	3816.265625
42.033409	3482.914062
43.017536	124.337921
43.053993	2185.942871
44.049076	1464.41687
51.022217	182.62326
53.03672	127.624519
54.033031	133.018784
55.017353	413.759735
55.040436	184.347946
55.053589	1100.789795
56.04882	7253.747559
57.033577	170.702133
57.05619	667.330505
57.068859	360.40802
58.064507	9511.673828
59.048351	624.574524
60.043621	181.046326
65.038025	3155.759766
65.045631	214.206757
67.053436	1814.673462
68.048996	3465.761963
69.068893	536.180298
70.064575	20500.589844
71.062057	165.037552
71.08345	146.993744
72.044128	891.574219
72.080017	2385.868408
74.059196	4887.175293
77.038017	11276.824219
79.053719	2622.126709
80.048088	216.345428
81.056107	627.945007
81.06881	2040.358154
84.080254	13731.732422
86.059326	7462.985352
86.069511	129.617004
86.09565	529.678345
89.037231	165.649551
90.042885	128.354202
91.054039	1190.389282
93.032944	9635.804688
93.04425	112.993744
94.039787	342.419312
95.048637	18268.625
96.0569	510.311737
96.080177	2223.345459
97.090439	115.670837
98.096039	46851.113281
98.107956	493.767242
100.074699	2138.88501
101.039764	155.365463
102.090706	7469.875488
102.098999	142.677094
103.054199	1175.257568
104.047691	287.005005
105.03244	1132.63208
105.069412	5583.994629
105.079956	167.704636
106.078094	98.659569
107.048965	4019.918701
107.085358	527.444336
109.027885	3890.456543
109.064903	287.989227
112.074707	216.657074
114.090866	20794.673828
114.104622	150.414291
115.054237	430.056335
116.049431	960.665039
116.106384	11814.320312
117.068947	754.40686
118.064339	316.498779
119.047256	314.614716
119.082253	95.65081
120.080696	88.653313
121.028221	2220.230225
121.063278	600.873169
123.043739	15331.250977
127.054054	370.576385
128.049469	1154.317871
129.069275	1799.240967
129.075729	205.717041
130.028046	536.554504
131.048737	1835.484741
132.043549	1573.234375
133.028046	4688.740234
133.064255	2353.484863
134.059799	1165.40564
135.044373	412.852997
135.080643	2670.123291
135.10173	103.998749
137.059616	1987.281128
143.050858	108.011269
144.044022	2292.902344
145.029449	121.01252
145.064758	825.494385
146.059845	1994.802368
148.039062	100.354195
148.050674	274.700897
148.075073	477.728424
149.059692	501.493164
150.091049	1083.492798
154.064575	1782.663452
155.05069	443.495667
155.059021	273.11142
156.080032	271.070648
157.061844	179.284119
158.060257	1059.611816
158.069214	99.662079
159.053375	90.350441
160.038803	688.494873
162.054626	11115.128906
162.091522	635.067627
163.075439	548.918945
164.082901	5254.602051
170.058929	262.975037
172.075592	3391.28418
173.060074	182.369217
174.054611	1032.013916
176.071472	88.699631
176.108261	368.821075
180.10202	3371.050781
182.060532	1896.568481
182.120941	206.640793
183.045547	313.484406
186.053879	288.219543
188.070694	936.882385
194.117798	6179.311523
199.088333	177.556915
200.070892	11308.4375
202.087234	211.7397
204.065659	476.779755
208.132553	913.672058
217.098999	268.322296
218.080887	8014.30957
220.133987	837.069885
222.149048	11242.517578
224.127853	188.297867
235.107162	584.319214
236.124008	189.067596
238.144012	9340.713867
240.102661	118.316643
254.138992	370.802277
257.122803	120.539719
257.129517	340.914642
261.121765	313.483154
275.138672	3786.463623
399.191956	3337.919922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221293
PEPMASS=402.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PRX-08066 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c(F)ccc(CN2CCC(Nc3c4cc(Cl)sc4ncn3)CC2)c1
INCHI=InChI=1S/C19H17ClFN5S/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25)
INCHIAUX=IENZFHBNCRQMNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221293
SCANS=9810
44.050449	256.7099
53.037716	41.99765
55.053665	2878.951172
56.048923	131.270874
65.036308	77.678139
67.053932	418.686493
69.069275	841.756409
82.064865	547.138672
83.028358	83.102997
107.028702	1950.460938
134.025955	127.154106
134.039688	94813.382812
134.053802	1387.100952
134.375763	160.914673
134.38356	173.496094
134.604645	41.535324
134.619354	23.817415
134.67572	23.268023
134.820343	14.197915
135.034653	133.243042
135.134201	12.30388
135.149994	15.172829
135.236465	10.457987
135.563065	18.706669
135.598785	10.687848
135.846756	33.074638
136.054214	316.939514
136.070618	17.772593
149.049866	155.537994
160.056213	215.192474
161.049942	375.928131
163.066528	1960.810791
171.060959	128.534119
175.066818	152.153885
175.07605	108.426537
185.989349	1282.681885
186.071243	116.243698
187.985291	255.501968
188.087738	305.388763
189.082703	182.263092
197.986023	162.02977
215.098511	487.574249
217.075546	44.561573
217.096359	35.282684
217.113235	36292.886719
217.131256	243.487549
217.550171	33.750626
217.868469	29.381836
219.00351	16.040117
224.0047	386.554169
252.034775	2436.261963
252.051834	51.875885
254.032898	664.195801
402.095276	749.383728
404.092468	359.027252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221294
PEPMASS=415.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GR 159897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
INCHI=InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3
INCHIAUX=BANYJBHWTOJQDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221294
SCANS=9811
42.033512	691.736206
45.032833	216.988129
55.055347	142.943298
56.048634	254.956253
67.053627	149.820312
69.052231	37.205944
69.069458	225.028305
70.064529	394.678223
74.059258	79.89904
79.05307	380.564575
81.05584	68.26545
81.069496	362.943695
82.064362	83.006248
83.084183	109.7687
85.06353	128.62178
91.053833	104.820488
94.064606	106.12648
95.072884	279.31601
96.080269	578.643555
97.064423	74.637215
100.075066	251.787415
100.11277	349.831146
108.08007	721.717041
109.088196	436.386261
110.074356	44.517166
110.095779	30077.384766
110.110123	114.539085
110.777618	38.292568
111.091156	60.634033
111.6493	17.743282
112.075142	108.447296
112.111588	4796.878418
115.054977	284.516174
123.025955	302.936279
125.003853	56.423374
126.090195	138.949692
128.106018	965.771912
135.060181	145.629471
136.054077	142.482407
140.107483	131.716766
142.065582	67.723
142.12233	3274.436279
149.041458	114.756096
149.063599	534.743408
161.063522	674.619751
162.071091	6194.085938
162.088928	167.571671
174.070938	169.78569
176.087952	92.303734
189.083496	73.509079
191.10051	68.375099
201.085358	30.227747
203.0979	1599.094116
217.112167	421.157471
222.093246	102.826591
236.111206	105.999123
256.138763	121.024277
257.146362	65.584892
259.16037	1860.492676
266.119385	100.404182
289.170868	706.810059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221295
PEPMASS=547.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1365267-27-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)
INCHIAUX=ONPGOSVDVDPBCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221295
SCANS=9812
68.011284	26.488523
70.064034	48.382378
83.023544	272.699158
92.049477	100.945915
99.091766	190.250778
101.107796	182.265579
110.034569	271.826538
111.018486	45.605526
120.043716	8081.839355
120.052872	140.574402
120.058136	47.377041
121.027794	1095.642212
121.038658	109.785645
127.085556	47.131607
128.045242	45.387821
136.007446	56.169312
138.006592	29.682051
138.0289	755.562744
146.023575	628.664307
146.033646	31.282528
155.005173	335.222229
156.038528	196.667923
157.001923	63.322514
158.009537	43.243076
163.007431	52.558693
170.975189	92.980019
172.974289	35.337204
190.982635	895.859192
190.996292	13.090137
192.97963	291.316864
194.978226	40.723793
215.099533	23.923252
220.146133	46.159035
239.055344	39.184097
257.066986	14091.588867
257.087097	53.8148
257.099213	47.753998
258.15332	13.058199
258.210083	15.897757
259.078949	75.043564
269.140686	34.609413
300.1091	30.092417
313.176483	40.759216
314.125061	53.203445
339.159363	38.67424
357.165405	306.293762
447.04303	138.499908
449.040558	233.944458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221296
PEPMASS=298.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clausenamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1
INCHI=InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3
INCHIAUX=WGYGSZOQGYRGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221296
SCANS=9813
42.033142	225.624405
45.289761	20.3095
51.022362	78.720993
55.01638	78.450333
56.049873	100.837074
58.027798	335.009308
60.043858	43.622177
65.038208	624.873596
67.041855	94.196426
68.048248	152.353607
72.043831	31.645372
77.037872	2684.946289
77.043373	69.883278
79.053558	7152.741211
79.059784	30.755642
79.064125	120.86084
79.713264	22.847082
84.043884	37.195683
88.039093	88.350227
90.04438	36.413052
91.03418	32.882961
91.053413	28140.408203
91.064209	296.376434
91.502769	12.927576
91.697853	15.789422
91.814545	21.960352
91.842537	13.60982
92.050735	19.413618
92.07373	51.488289
92.157547	14.579146
95.048439	184.909088
96.043732	960.25354
102.912628	36.377998
103.053581	1714.735962
104.051292	87.063744
104.068954	38.897552
105.03286	974.66449
105.043259	172.174179
105.058533	61.421364
105.069603	838.606689
105.075157	83.673409
106.0653	160.360352
106.077843	28.422897
107.048843	1272.78186
115.05378	4538.644531
115.061615	39.887753
115.071922	23.892931
116.048203	99.461349
116.952316	19.114122
117.057304	3777.148926
117.069756	1685.363403
117.901802	16.989538
117.955132	13.492014
118.040985	141.191254
118.078857	43.848095
119.048698	527.679565
119.067741	53.702717
119.080925	77.1306
120.07988	195.89093
127.053871	466.200958
128.064102	16.661978
129.069092	254.180679
130.064072	663.242859
131.049377	559.624084
132.080292	6706.707031
133.051971	37.926632
133.061447	31.579777
133.072617	23.139835
133.103271	96.804001
134.069061	51.857376
134.590668	23.495567
142.065903	114.057251
142.073639	30.952126
143.047638	120.926262
143.074219	38.020897
144.081284	400.045166
145.052032	209.613449
145.065948	188.263916
146.09729	1174.133911
148.075256	91.964249
152.062073	264.563354
155.060471	107.509583
156.080276	50.745636
157.088547	86.624977
159.067902	39.979496
160.074783	893.197754
160.084869	46.753181
162.093842	56.707672
165.069534	345.597229
167.084381	477.642151
172.07695	118.365585
174.085449	53.372581
174.091324	1007.184631
178.078156	1124.1073
181.101334	124.766693
188.067719	52.520367
188.072586	25.584305
189.069016	14.468158
190.076569	352.634888
191.084885	379.555542
193.100891	1610.391968
202.078278	97.242355
203.08493	303.87973
203.098434	20.083351
205.101135	1379.628784
205.118134	53.497826
209.095444	96.402817
209.119766	1465.231079
218.098343	13.527255
219.087112	34.836178
219.098526	12.672667
219.104523	960.728699
221.09407	27.435972
221.100693	87.090973
221.119812	39.989052
222.098267	28.459669
222.124985	89.304344
223.134933	541.297607
223.139374	66.695984
224.143433	4384.890625
224.290161	14.19095
231.078445	269.025024
234.128265	2151.525879
234.149948	24.337921
247.09343	100.941658
252.12854	20.508755
252.138824	2003.894409
252.163757	31.708183
253.143982	41.815224
262.122559	2446.752441
280.124939	78.334534
280.132904	305.780548
280.139587	65.362991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221297
PEPMASS=466.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=796069-97-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1
INCHI=InChI=1S/C22H20F3N5O2/c1-12-5-6-14(20(31)28-15-7-8-15)10-18(12)29-21(32)16-11-27-30(13(16)2)19-17(22(23,24)25)4-3-9-26-19/h3-6,9-11,15H,7-8H2,1-2H3,(H,28,31)(H,29,32)
INCHIAUX=ZZZJRULMCGMYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221297
SCANS=9814
135.078217	61.701134
313.049133	210.234833
368.091492	32.262096
466.147705	305.112
467.264557	54.725098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221298
PEPMASS=444.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=796069-97-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1
INCHI=InChI=1S/C22H20F3N5O2/c1-12-5-6-14(20(31)28-15-7-8-15)10-18(12)29-21(32)16-11-27-30(13(16)2)19-17(22(23,24)25)4-3-9-26-19/h3-6,9-11,15H,7-8H2,1-2H3,(H,28,31)(H,29,32)
INCHIAUX=ZZZJRULMCGMYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221298
SCANS=9815
39.023087	33.213856
43.016907	44.900593
55.017521	34.791531
55.053638	43.464905
77.03701	195.473419
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104.048904	432.518494
106.064888	171.430313
107.048187	213.978592
108.546867	13.399964
125.059303	50.554867
128.030869	84.21096
132.045563	208.077438
134.058807	125.278572
135.043488	281.535736
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144.02623	22.027176
146.021027	511.634735
154.052261	45.580067
160.039017	677.479065
160.050598	20.793753
174.074097	33.778843
186.04631	70.353462
187.050323	97.453293
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197.070557	56.030235
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206.054306	69.868851
207.059158	46.869293
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213.027145	97.575165
214.040176	127.742783
215.049591	69.953026
228.076218	199.208527
234.049438	106.08136
235.049652	63.697418
254.028732	16.524094
254.053909	11717.091797
254.06929	70.50592
254.075577	20.628855
255.049805	89.660034
255.068802	28.968788
292.106537	112.375069
299.093414	167.172195
317.077148	77.811783
318.086334	137.055008
319.103668	28.043297
324.081146	260.220398
324.091705	33.497086
331.106018	16.089176
331.113892	103.880569
332.101227	252.728302
339.107758	254.951492
340.103088	56.727978
348.097107	23.670433
359.111237	909.738647
367.09967	136.884232
369.099426	57.649265
370.084473	28.536928
386.744141	19.982698
387.075439	90.645744
387.091187	40.642422
387.106476	25686.132812
387.122009	46.957996
387.129333	85.761253
387.398834	15.280662
388.043579	21.471642
388.416107	25.519672
388.510895	14.653498
388.569702	12.70284
388.806122	13.105969
389.900116	11.156503
390.43573	15.840138
405.120941	16.536057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221300
PEPMASS=516.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enzastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221300
SCANS=9817
41.038166	29.310051
42.033344	103.304283
44.048527	169.29686
54.045177	36.809448
55.05328	788.677246
55.058018	27.592636
56.048828	293.749573
65.037704	467.915833
67.040771	72.63929
68.048775	2580.002686
68.05835	59.138172
69.044708	26.898966
69.06881	65.415482
70.064743	173.489609
78.03318	77.190361
79.055153	32.611477
80.049026	1001.630005
80.05645	30.406874
82.064537	2147.570801
82.076462	32.586937
83.032181	25.604801
83.06707	28.459557
83.072197	4658.969238
83.080742	65.334831
84.041679	23.419336
84.069199	25.282053
84.08197	91.03228
91.054611	27.891264
92.004944	27.272942
92.04879	9244.170898
92.056572	37.791611
92.061203	92.140923
93.044334	34.201252
93.051392	57.497353
93.068993	45.629967
94.057991	48.921146
94.064346	1112.703369
96.080193	961.416992
96.084846	53.050465
97.091492	29.824629
103.054482	26.099112
106.064522	1779.444458
106.072777	57.563457
107.06028	141.202042
108.078377	28.813953
110.059608	1258.765137
110.070602	37.989265
117.057114	677.769287
118.064934	1096.568237
119.059921	426.976532
119.073189	199.636734
120.080154	3746.861572
120.090187	72.466034
120.097023	59.980442
120.845688	25.053232
121.075455	16110.623047
121.085594	250.823395
121.092056	25.958389
122.06987	34.269756
130.064438	1117.850464
130.074936	31.011137
131.060287	106.560432
132.080292	1212.647095
133.075714	768.875854
134.089523	31.058125
134.096115	725.938843
143.069016	24.54467
143.072922	185.58606
144.080109	1918.176147
145.074326	155.322754
145.081192	73.956505
146.083145	561.619507
146.096298	1323.348267
147.080902	61.473167
147.09137	12768.326172
147.099777	158.329178
147.105698	120.862183
148.086227	79.547295
156.08168	74.65416
158.095917	892.755249
158.104736	63.277027
160.100891	133.477676
170.096512	122.663162
173.107697	618.485779
175.122986	20058.75
175.135712	116.601089
175.140533	62.060268
176.11792	73.740715
176.133331	68.726212
176.143539	34.46035
180.079712	66.229523
181.087173	27.469185
208.075775	189.389908
222.091354	180.750443
239.081863	31.157232
249.063217	25.723415
251.081696	175.843948
265.096436	60.381897
309.13858	36.966179
311.151031	34.083019
311.156647	108.66423
339.141327	50.999458
339.154785	25.741772
340.151245	34.767986
341.111908	59.714077
341.117981	35.482082
342.123535	247.11615
353.111359	25.739555
353.11673	78.610886
354.155243	34.727955
354.16037	28.493059
355.124481	36.974041
365.126221	38.441257
368.137878	43.88728
369.147949	83.805466
370.152954	37.901169
380.137482	337.512115
380.14328	103.745728
382.154999	5072.305664
382.174774	44.016106
383.144073	42.829391
384.156219	33.160542
394.152283	64.073784
396.168579	41.105278
397.166901	24.682198
406.156128	24.54998
424.188202	137.602249
424.192261	34.965843
516.239685	1846.932983
516.265198	31.086836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221301
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221301
SCANS=9818
44.048935	7043.274414
44.055965	162.835342
53.039299	24.7757
55.053596	409.200989
73.064186	990.809692
73.068993	47.257473
116.106377	389.905457
144.101822	1262.721191
152.061569	69.456711
153.070038	34.396271
172.096466	68.431793
193.090332	35.303455
194.054947	20.96352
194.096497	40198.289062
194.107697	136.054993
194.114746	221.569916
194.200562	23.346889
194.5103	16.046383
194.814987	13.4282
194.833145	15.436057
195.06488	20.925201
195.071457	43.679813
195.087158	31.087248
195.737457	20.457111
196.775894	12.484132
210.090714	95.761711
221.107056	1597.933472
222.0914	166.181808
223.093811	61.094269
239.118332	7627.14209
239.139008	54.434082
249.105499	129.653275
265.127594	57.02998
310.155243	66.455048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221303
PEPMASS=432.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221303
SCANS=9820
193.09375	19.75621
194.08136	41.477913
194.09288	103.416023
194.098541	44.924046
216.080353	25.945194
261.101776	186.580902
332.135956	883.620178
332.143585	34.347801
333.148468	21.646559
342.121857	23.934385
357.721527	30.02363
360.134247	78.597649
432.166382	111.364166
432.189453	5520.373535
432.226166	22.797443
433.217682	13.389771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221304
PEPMASS=499.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221304
SCANS=9821
43.017338	189.76358
45.033459	110.833984
47.011833	258.69162
55.016987	78.115631
55.053467	92.480537
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90.053833	139.912933
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222.084549	25.781782
222.128021	11625.588867
222.140823	112.286514
222.148972	48.19997
223.035309	29.609764
223.150726	29.136587
232.098984	56.614574
232.112137	235.14151
233.110779	41.775486
234.126648	75.481926
247.107819	45.044907
250.112732	40.391571
250.123596	556.161865
262.120239	27.165869
267.149536	111.740997
268.133759	1052.050415
276.138336	88.61676
279.148315	173.582718
279.152985	33.9757
296.164185	43.573082
308.162231	102.982117
321.159485	632.789062
321.167877	60.58493
324.159271	6184.56543
324.176666	52.864044
324.185211	29.200775
339.155762	91.59623
339.170593	17758.744141
339.18512	149.465012
339.192993	37.806435
341.172577	151.082062
354.205536	54.004128
382.201294	2985.884277
383.200439	116.444771
385.175446	111.13324
441.199707	81.807907
441.209808	81.372543
442.210297	24.826403
499.243835	205.644562
499.26889	23.944555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221305
PEPMASS=521.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221305
SCANS=9822
404.189301	119.122604
407.16153	119.914505
521.224304	1187.755493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221306
PEPMASS=303.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221306
SCANS=9823
39.022198	101.751945
41.038185	370.018188
43.02832	72.799103
43.053825	73.136574
44.048462	71.254356
55.051697	47.47702
56.01215	189.365204
59.04837	601.381592
69.032486	528.272705
70.063934	58.993282
77.037941	148.1082
79.054092	369.965607
81.069382	76.765083
82.064201	165.073624
83.075058	13.102579
91.053513	5914.95166
96.080956	59.606094
103.053589	189.25148
105.069298	277.592682
115.053696	757.749084
115.059952	40.829674
117.069595	403.613892
118.064682	270.268707
123.055717	46.655865
123.091293	73.299126
124.076065	113.503403
128.061401	341.525085
129.070389	724.287964
130.06427	376.483246
131.049149	207.387695
131.087433	128.137299
132.080688	2071.25293
132.092346	33.963188
139.048691	70.521255
141.069458	307.977173
142.077209	600.655762
143.048752	39.435768
143.085831	95.236725
144.056381	173.408722
144.080963	269.394226
145.102249	74.471779
153.070648	89.329727
156.082123	107.849876
157.088043	246.080582
157.101868	464.928253
158.059677	383.184784
159.079803	74.487053
167.057861	30.124813
167.08197	225.030014
170.09964	75.764671
171.093628	76.787056
172.078598	165.225998
172.11557	53.515266
174.128906	261.524261
182.099518	51.64946
185.07373	55.625332
185.082382	54.418118
186.054214	475.734039
186.093018	387.648254
186.128693	326.653259
187.086777	170.475525
198.05191	82.906601
198.09259	164.835495
200.107849	388.991882
200.116074	78.30983
202.120697	99.772377
203.081985	72.34951
210.093323	50.241394
212.109528	139.934723
213.065109	97.524063
213.137436	55.559525
214.123138	646.396423
215.082367	478.704529
215.087875	69.268456
228.099991	162.55722
229.097748	556.622925
229.133636	320.66214
241.098404	77.478859
245.128983	7107.200195
245.149277	27.29928
246.145889	69.187965
257.128784	1136.886475
271.142151	37.161114
273.155426	125.965874
273.161194	678.085876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221307
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICG-001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12
INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)
INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221307
SCANS=9824
55.016354	38.039936
56.049461	21.471159
65.037567	89.843811
69.043839	148.534637
71.05983	135.649475
72.043625	520.586243
82.052116	36.386276
83.059532	1288.741455
84.043739	222.423782
90.904068	11.486385
91.053505	7488.644043
91.06163	88.76535
91.0681	10.765123
92.064339	14.627034
97.039886	113.356094
97.075226	31.878666
99.055405	38.775017
107.047562	72.765953
109.039879	18.991558
115.053795	719.670715
120.054573	35.157928
120.080269	189.156876
121.064163	268.507812
125.072144	103.666161
133.064453	61.632362
136.074203	195.14006
139.050644	56.43639
140.081329	32.418583
140.665176	11.341089
140.952271	36.900265
140.972702	55.091713
141.017456	22.026491
141.034561	38.779285
141.043579	21.870535
141.054047	53.861206
141.06958	38733.519531
141.083374	268.481415
141.091293	15.014765
141.152145	11.17342
141.322205	13.89134
141.568161	14.462589
141.714005	12.745239
141.778122	35.686768
141.806412	12.224704
141.916	15.824537
142.012497	16.629925
142.051315	14.055666
142.062866	45.25732
142.643463	12.575876
144.088287	26.936068
146.060867	83.682846
147.067825	51.804005
148.076538	82.49675
153.070221	29.605093
160.076782	194.31134
163.086319	272.095032
166.075806	21.850437
168.082397	102.996666
172.076202	41.66526
174.090958	73.164894
175.085022	35.23753
177.100342	37.229118
178.083282	36.794285
180.080612	24.108244
182.094513	46.392788
182.097855	76.451256
187.085388	25.016552
189.096451	39.509331
189.102921	371.054535
190.086029	104.607475
191.089569	34.878643
199.124023	104.486031
203.083008	93.036919
205.097168	1600.433594
211.12117	71.884811
217.095932	93.303894
218.082382	58.674492
229.096619	56.154533
231.111252	38.176552
231.116943	69.073143
237.097992	30.216852
247.110107	11.645369
258.126373	38.020973
259.10965	90.692238
260.139679	54.534641
276.13681	47.181194
276.142334	16.151897
277.141327	20.706278
286.121002	14.239983
288.132721	66.752953
300.136414	126.847374
301.145386	19.779249
317.164398	797.380188
317.169769	21.121355
317.180023	63.381245
318.146545	17.100792
318.172363	40.27161
345.161285	205.288681
407.209991	14.754324
416.195709	21.03174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221309
PEPMASS=514.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliamilide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1
INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)
INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221309
SCANS=9826
286.152954	2001.553833
311.148895	102.303543
365.123474	238.272461
391.103333	1286.184082
448.935272	30.413942
514.211548	76.696915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221310
PEPMASS=492.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliamilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1
INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)
INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221310
SCANS=9827
35.098045	11.0
43.945885	119.0
78.033607	630.0
78.663635	13.0
79.053726	326.0
80.031898	26.0
80.048874	523.0
82.028168	89.0
84.080696	71.0
94.261208	118.0
96.042984	72.0
96.087624	75.0
97.007401	57.0
99.697342	51.0
107.084854	211.0
108.043365	115.0
111.101242	38.0
112.11158	2220.777832
112.13002	88.0
113.839539	23.0
122.020096	118.0
124.113663	221.369156
126.128937	218.0
135.781296	82.0
136.039261	12856.0
136.613449	55.0
136.661575	85.0
136.824646	33.0
137.2052	31.0
138.05278	11.0
138.060165	12.0
143.153244	177.0
154.051575	122.0
159.355911	11.0
159.931396	16.0
165.064667	88.0
213.152634	11.0
216.622223	75.0
245.127228	259.5
262.15329	211.0
262.173645	64.0
264.159271	180.0
264.170563	8208.0
264.19162	56.0
264.19928	11.0
264.56958	32.0
265.211182	103.0
265.259766	25.0
265.277679	23.0
265.385132	12.0
266.292725	57.0
279.121521	84.0
311.123077	98.0
316.112854	11.0
326.115082	103.0
343.139374	113.0
369.122742	79.0
434.374847	121.0
539.041321	20.0
1152.819336	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221311
PEPMASS=421.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AS-35 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O
INCHI=InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
INCHIAUX=RVRGDCZGEKSIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221311
SCANS=9828
43.017403	63.130405
78.033157	1033.763306
92.048615	1454.849121
116.045616	230.678024
116.050896	141.213791
118.05191	825.080139
129.044937	183.702545
130.040421	143.680313
130.051849	358.823212
132.05542	97.930756
143.058716	75.861511
144.055435	1843.078735
144.068649	1027.806885
171.060089	159.498978
171.067459	1038.949097
172.031784	70.902199
172.049667	115.340157
172.063614	1050.483887
172.072983	219.734177
184.050797	343.7435
199.061935	2325.973389
200.068893	3898.288818
227.068436	192.482697
296.137787	57.484711
393.157104	72.898155
421.220886	81.234268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221312
PEPMASS=638.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221312
SCANS=9829
50.014427	178.948364
51.022308	914.757507
61.01223	100.501122
73.010307	250.55954
75.020721	104.560257
77.018028	150.437576
77.038025	40188.882812
77.047539	621.403015
79.053658	647.964539
90.035851	174.039276
92.049545	123.052277
95.048668	2454.920898
104.752403	103.346977
104.836479	132.829605
104.877548	133.345032
104.919243	184.258621
104.951599	338.972443
104.97316	162.376923
104.988617	138.527359
104.999779	361.649017
105.00882	254.583847
105.01738	482.332886
105.03331	596629.0
105.045738	50989.933594
105.120811	871.780579
105.322868	491.438599
105.329796	1885.835327
105.336472	1250.034546
105.342041	204.897858
106.048882	177.794968
107.048889	133.30719
107.073647	278.733978
116.017189	137.377533
118.031746	594.486572
121.0522	221.749023
122.059952	3191.725342
124.075874	709.897034
125.079384	105.579002
131.071518	394.455109
134.060486	367.489441
136.021866	319.50946
136.07724	109.451942
138.055313	219.887085
140.07019	16382.575195
140.082062	179.846954
146.027817	502.983917
151.087204	182.488358
154.032013	3712.400635
156.047928	990.291992
164.052155	560.830811
165.036804	6979.830566
165.076035	120.550034
167.073608	101.307198
171.090683	122.965225
176.053421	108.046425
180.066833	209.923569
181.097336	979.692932
182.063858	1014.260803
182.095779	174.274384
192.044846	97.920166
193.032043	29369.990234
193.048599	201.074905
195.027634	876.164978
197.092819	718.492554
205.082932	172.901489
207.076477	99.133446
208.075134	733.221985
209.080627	161.986145
210.056931	272.324738
221.075211	163.534576
222.059433	274.775177
226.086777	2246.446289
227.092148	475.716003
232.042725	3915.993652
235.107208	796.708008
236.110764	155.212494
239.084641	918.453491
244.09726	13254.879883
249.069138	1339.879028
250.053467	1956.615845
250.070023	173.896973
251.056351	255.117416
258.057648	1029.304932
267.080383	2408.885986
268.085999	738.455627
269.076935	165.251923
283.075134	141.532928
285.092468	437.248474
286.089478	741.049072
287.096588	112.789047
301.118408	1525.426636
314.081696	232.603073
320.04245	502.787201
325.08551	234.550049
343.10907	443.03598
344.118439	120.931488
371.10556	908.895447
373.117096	254.846466
389.11734	55632.328125
389.140533	557.540222
403.076599	359.503265
429.110748	145.659424
446.137817	1478.356689
447.1409	339.901031
516.125	134.048935
550.166077	270.049072
620.150452	367.982849
638.162964	2383.918457
639.169067	952.35791
640.165039	294.487488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221313
PEPMASS=660.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221313
SCANS=9830
105.033394	178.816666
257.087463	111.40168
258.099854	56.510231
273.083069	256.384796
289.059692	291.462128
290.044983	52.047733
367.108154	23.315294
409.082123	511.202667
411.097351	3031.933838
418.103882	475.08847
422.11496	103.591293
466.096283	57.24371
468.120178	948.800232
478.105835	712.931641
494.099182	104.013504
522.127014	675.006653
660.121338	430.400208
660.146667	39705.625
660.192932	22.25655
661.883118	28.799784
663.016052	20.303972
663.184814	34.574596
663.59668	19.463573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221314
PEPMASS=474.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1
INCHI=InChI=1S/C21H23N5O6S/c1-3-32-21(27)16-10-12-25(13-11-16)20-18(26(28)29)8-9-19(23-20)24(2)33(30,31)17-6-4-15(14-22)5-7-17/h4-9,16H,3,10-13H2,1-2H3
INCHIAUX=WEJAUOOBYLNCBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221314
SCANS=9831
43.016586	237.0
53.038006	383.0
55.053516	622.0
69.069756	373.0
79.028275	921.0
80.048759	231.0
81.045341	763.0
82.064613	275.0
83.048248	751.0
87.042999	513.0
93.044128	2151.0
95.060143	711.455139
96.067612	71.0
97.029045	381.0
99.040192	278.0
102.034302	325.0
107.046837	333.943481
107.059792	118.0
108.055428	452.0
109.038239	115.0
110.070129	1175.00769
111.042839	231.0
113.058296	125.0
117.035561	117.0
119.046829	692.0
120.055115	1762.8927
122.04612	110.0
122.07106	2374.302734
123.079231	907.0
125.022423	90.0
126.054138	288.0
129.053589	220.0
130.038528	485.262451
132.065552	425.0
133.062607	319.0
134.05806	301.0
135.066452	1056.0
135.081345	128.0
136.050049	890.0
137.069092	149.0
137.081894	2943.0
142.084442	130.0
143.059631	152.0
146.077301	101.0
147.065384	1639.55896
148.051559	269.0
148.086441	1035.0
148.096405	244.0
149.081955	5810.48291
149.096298	250.0
150.054047	363.0
150.063553	304.0
151.098846	160.0
152.069397	2554.0
158.075256	219.0
160.073105	784.0
160.085938	296.782043
161.08168	2980.527344
161.091965	335.5
162.089996	6054.36377
163.061539	297.610626
163.064819	308.0
163.100815	266.0
165.996201	138.0
167.056213	61.0
168.06665	100.0
171.089523	118.0
173.081818	879.0
174.098495	294.0
175.111145	237.0
176.068192	605.0
176.08049	565.877808
177.076248	1084.0
177.128281	101.0
180.063446	269.0
185.081955	148.0
187.071732	73.0
187.097504	334.0
188.083694	441.286652
188.11879	1430.0
189.077255	479.0
189.114944	1718.012573
190.083466	684.0
190.096619	320.0
198.103775	78.0
199.062119	83.0
199.073196	122.0
199.097656	1980.486938
199.112778	102.0
201.07518	251.0
204.11261	626.0
215.091171	399.0
216.063431	212.0
216.077026	116.0
217.107727	4049.0
217.12413	164.0
222.126022	83.0
223.101562	260.0
227.092178	354.0
232.107452	721.0
233.105499	1148.0
234.115295	512.522339
243.087631	474.0
245.103348	6035.780273
245.113556	615.233276
248.099075	328.0
249.134338	277.0
249.148682	106.0
250.11702	258.0
261.096863	272.0
261.132019	156.0
262.107788	1130.121948
262.155304	1020.435608
263.15094	1249.0
271.117462	520.034119
273.134857	10455.433594
275.146088	534.631287
277.140869	797.0
288.066681	155.0
289.12851	470.0
290.136047	1500.88147
291.145081	3820.0
292.158661	251.0
303.050812	92.0
314.069794	3188.385498
315.07962	291.845337
315.100037	132.0
317.135712	86.0
318.065216	317.0
326.069275	256.0
328.081818	264.0
329.05722	73.0
346.060822	8722.826172
347.055084	432.0
354.115509	100.0
363.08847	88.0
366.101593	389.442871
372.076752	91.0
382.099548	381.0
384.113037	1084.477661
394.094849	240.0
400.107025	1307.513184
410.088348	427.0
428.103027	4408.938477
429.159729	103.0
440.13797	3523.36499
456.135223	822.313721
474.140442	1000.474609
475.301117	267.0
475.326569	259.865845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221315
PEPMASS=515.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL471897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1
INCHI=InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3
INCHIAUX=LGGPZDRLTDGYSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221315
SCANS=9832
55.016724	75.820549
79.054161	115.84169
91.05397	143.731674
94.989517	40.967369
97.062119	59.837101
105.067818	76.563377
115.044167	49.12888
115.053764	11127.007812
115.070473	45.574818
115.849808	25.780485
115.937996	72.907204
116.043686	23.744541
116.061546	13853.961914
116.074196	130.873962
116.648598	25.757782
119.085739	251.760971
125.015274	165.584503
133.064178	1570.10437
133.074677	122.970581
135.079529	696.429565
139.031616	76.627846
143.059616	298.408997
147.081116	508.46756
149.095734	10127.838867
149.105225	143.01001
151.01413	44.996895
151.030457	16125.884766
151.044128	87.432777
151.050476	38.398605
153.02771	2762.536377
195.081558	48.020748
211.050888	140.858505
223.052368	183.650864
223.107712	35.738358
224.117096	65.086914
225.09079	41.605869
229.062897	699.88208
235.108704	63.786659
240.113647	92.602448
241.062622	944.961121
253.119537	60.955917
335.103485	233.815002
377.151917	160.228775
379.087891	91.080414
517.370056	16.817846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221316
PEPMASS=527.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butixocort 21-propionate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221316
SCANS=9833
119.087265	78.161865
439.189392	470.401367
527.242981	133.11293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221317
PEPMASS=505.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butixocort 21-propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221317
SCANS=9834
41.038105	414.052063
43.017342	647.085327
43.053974	852.157104
46.994427	1499.388428
55.016476	379.178467
55.053486	458.961609
57.032787	50129.925781
57.041668	492.214081
67.053558	471.028198
69.033714	265.502991
69.068916	285.273254
71.048424	1688.033203
77.038063	276.561035
79.052971	1322.18689
81.069382	1475.690918
83.048225	1315.310791
91.053574	1739.217041
93.069366	2804.595215
95.049133	303.356934
95.084991	1919.7146
97.064339	8207.731445
99.043663	647.59436
103.020729	6192.958008
105.016579	196.927414
105.069016	3499.762939
107.048096	511.180145
107.084991	1562.814209
109.064255	3062.657227
109.100632	451.105896
111.079277	558.092224
115.054504	284.605438
117.070198	828.41803
119.084984	2035.925171
121.0644	17923.787109
121.07888	220.082916
121.099838	364.429535
123.079865	5085.467773
128.061356	340.778809
129.069504	898.350708
131.015549	8436.348633
131.085495	1817.675293
133.010788	258.275818
133.065475	382.852264
133.101364	1415.835571
135.080261	2607.260254
135.115952	992.467896
137.096466	1072.698608
139.056519	227.039291
141.069397	897.801025
143.085449	4606.09668
145.101242	4924.897461
146.109955	269.839691
147.079666	1482.110596
147.116638	4924.62793
149.09668	629.707886
149.131836	1860.668579
153.03569	217.016205
153.072311	370.025787
155.085159	1335.498657
157.101562	1243.513184
159.080643	812.580627
159.117416	1208.206909
161.096237	1231.371704
161.131638	1039.730957
163.111679	3387.82666
165.069427	226.911209
167.05278	327.061493
167.085648	1513.111084
169.101166	2710.900879
171.080002	626.161377
171.116501	1187.967407
173.095917	1548.372681
173.13237	2293.894287
175.112549	1731.609863
177.125015	211.56105
179.08519	219.901779
181.068054	305.265594
181.103149	649.160095
183.116455	1525.885376
185.096039	552.212646
185.13266	4646.497559
187.111115	1183.120605
187.149292	578.318481
189.127258	611.051697
193.09935	363.053101
195.085846	210.476257
195.117615	1130.411377
197.095993	252.296341
197.133408	391.425293
199.109421	309.722412
201.072708	1224.265137
201.127899	319.595215
203.088867	515.442017
205.102386	200.0
207.116226	613.748047
209.132141	1587.168213
211.148529	1258.361206
213.128464	470.84668
215.14328	394.884644
219.082535	416.393768
221.098602	201.302338
221.131287	376.62735
223.148529	360.386719
225.126572	542.120422
225.162994	234.103836
227.14502	392.860352
227.178787	197.067474
229.105667	246.284348
231.117584	208.86937
233.132324	511.745026
235.146408	247.181915
239.14241	352.136627
241.105698	253.943069
241.158127	411.610352
247.114639	648.105164
247.149124	285.977814
249.163544	1871.896851
251.14212	1098.662109
251.180145	1930.901855
253.159439	1859.187988
258.140015	207.52774
259.116089	629.170837
261.16394	210.866821
263.180145	592.162659
266.163788	235.436401
267.116974	370.401337
267.174957	4976.922852
269.190216	9965.834961
273.1651	824.616516
274.173584	202.778793
278.164795	184.590118
279.173431	967.833069
281.15683	276.75061
281.190674	384.577026
285.130432	709.340698
286.1922	388.244293
287.201416	1405.822021
291.1745	4880.035156
296.176056	640.276367
297.129303	194.290344
297.184357	1120.246826
301.164734	381.237396
307.151917	231.31572
309.185608	2643.48291
315.177704	347.643616
317.158264	380.719879
325.16275	4610.1875
343.173096	11334.28418
343.1875	234.76004
361.182526	7247.63916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221318
PEPMASS=450.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163207 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C27H25NO4/c1-2-30-25(29)19-31-23-15-9-10-20(18-23)16-17-24-28-26(21-11-5-3-6-12-21)27(32-24)22-13-7-4-8-14-22/h3-15,18H,2,16-17,19H2,1H3
INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221318
SCANS=9835
54.047905	11.0
54.989563	12.0
108.053162	120.0
159.847992	11.0
288.549011	11.0
438.979523	11.0
449.363068	123.0
450.149139	63.0
450.169128	71.0
453.143158	62.0
560.487732	11.0
704.190247	22.0
776.651611	11.0
873.387573	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221319
PEPMASS=428.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C27H25NO4/c1-2-30-25(29)19-31-23-15-9-10-20(18-23)16-17-24-28-26(21-11-5-3-6-12-21)27(32-24)22-13-7-4-8-14-22/h3-15,18H,2,16-17,19H2,1H3
INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221319
SCANS=9836
32.379086	136.0
32.794197	124.0
50.014328	124.0
51.022362	187.0
55.016914	408.0
59.771263	152.0
65.039497	118.0
66.041451	136.0
75.275505	126.0
77.022949	102.0
77.038139	4407.145996
79.052902	392.0
89.591873	158.0
91.053345	4316.52832
93.069763	1138.0
93.083138	110.0
95.049454	370.322998
97.089409	102.0
98.220871	165.0
103.053375	37648.0
103.065529	653.0
104.04892	1795.0
105.02494	130.0
105.032944	14717.0
105.0466	127.0
105.069153	1960.901489
105.082893	119.0
106.026871	113.0
106.643936	104.0
107.049263	2464.0
115.052757	631.0
117.033859	270.0
117.068596	1452.900024
119.049812	379.0
120.062332	111.0
121.03492	121.0
121.06411	2672.818848
121.072929	127.0
127.915535	136.0
128.048538	377.0
129.057007	989.0
130.064575	2589.0
131.049789	1100.0
131.083069	290.593018
132.045197	164.0
132.058395	392.552612
132.064438	213.0
132.079239	300.019806
133.064514	3348.869385
142.06572	131.0
144.056992	111.0
144.083389	235.0
145.065002	1271.0
146.058319	320.0
147.04512	308.0
149.059402	555.0
152.062317	2179.0
157.087494	187.0
158.057938	143.0
159.053757	517.467224
160.076263	766.951233
161.059235	5486.314941
161.10144	102.0
163.076996	132.0
165.054367	1227.0
165.070084	3290.264404
165.079514	470.757843
165.415955	131.0
167.074478	387.0
167.085602	17619.955078
167.102539	126.0
176.057587	102.0
177.064301	126.0
177.070084	675.0
179.085999	1448.879761
180.094193	189.0
183.078568	351.0
186.610153	137.0
187.095352	120.0
188.07196	128.0
189.05542	108.0
192.080307	168.0
193.08728	1185.970703
195.07991	4818.20752
195.118347	137.0
201.065903	177.0
205.078857	119.0
205.097916	159.0
206.09697	3371.352539
206.112534	105.0
207.062912	102.0
207.079239	752.211731
207.105316	123.932724
209.094238	382.0
210.09053	382.566376
218.076355	104.0
218.097229	152.0
219.137589	113.0
220.111282	237.0
221.094925	140.0
221.120346	889.0
222.089493	272.160461
222.09288	340.839539
223.111725	148.0
224.447098	133.0
233.094849	218.0
234.090164	3164.645264
235.08577	142.0
235.099518	4389.066895
246.08902	183.0
247.098618	1126.913086
248.107651	1477.125977
249.089188	113.0
258.090668	218.0
262.120758	304.0
263.130859	528.0
276.100525	173.0
276.13559	127.0
306.129883	153.0
312.137848	113.0
323.129669	108.0
324.138367	175.0
326.143127	133.0
326.155457	521.4552
326.165741	112.5448
327.392639	107.0
336.139618	889.0
340.132141	496.0
341.139801	2051.614746
342.158264	303.828217
354.129211	199.0
354.148193	8435.024414
354.167908	169.0
368.163818	251.0
369.171936	636.0
370.176544	872.260071
382.145935	1148.3125
382.18222	939.172852
400.15448	7147.864746
400.193909	135.0
401.187531	189.0
402.171326	123.547325
427.621429	133.0
428.028229	122.0
428.184937	29896.0
428.206665	151.363632
428.99057	107.0
429.215057	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221320
PEPMASS=345.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivavotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1
INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)
INCHIAUX=MJHOMTRKVMKCNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221320
SCANS=9837
37.00909	95.104919
39.023762	382.058167
41.039429	187.16568
42.034794	191.794891
53.039154	1175.839478
53.047695	54.130886
55.055046	494.536804
56.050426	5339.438965
65.039459	494.944672
67.056602	148.832672
69.058182	185.27092
77.038902	910.100159
79.054604	7422.921875
81.070152	17630.189453
81.081024	101.122055
81.085976	66.668488
81.92897	12.978292
94.067139	76.830803
96.082207	228.220444
98.041969	51.211472
98.090179	69.983017
98.096756	13100.849609
98.110504	111.817451
98.836685	25.038717
104.051697	88.558266
108.053909	96.051971
130.065063	34.701763
133.038406	75.519073
146.071518	142.790665
149.051254	1025.51709
151.068146	170.04538
152.062912	72.520111
153.035675	159.268982
153.046463	3191.462402
158.072006	231.107956
160.051437	37.929543
162.058578	74.436134
164.061188	70.206078
178.077637	549.305237
179.062439	165.135452
180.057358	4027.25293
186.067291	85.544777
192.056931	118.006142
194.071503	313.939209
198.066483	201.347763
204.057022	218.85611
205.064926	110.196442
205.088425	120.543861
206.072327	41.173759
207.067932	5336.118164
207.090637	70.571045
207.105301	53.367893
215.068649	66.594833
217.081985	54.6562
219.068039	733.533508
221.082809	2001.863647
232.08757	217.789368
233.090439	108.2883
234.086914	31.874817
240.11351	258.81604
244.074493	40.691967
247.085403	205.685013
248.055069	50.62587
248.094284	21057.599609
249.082657	65.334679
250.090012	79.109283
257.138275	44.376007
260.094543	1196.209106
260.118774	1082.265259
260.128357	74.52108
267.12207	210.510284
272.098907	134.949875
274.105347	139.276093
281.132111	127.343903
286.108856	567.006165
287.130554	1140.302612
297.113312	48.542194
300.124786	249.833817
301.145477	2218.624512
308.148407	644.086304
311.13205	183.128479
325.17807	235.633911
327.116852	28.18215
328.044067	89.233315
328.109955	44.352493
328.133392	144.129044
328.157013	47707.214844
328.17865	180.56218
328.322357	33.288876
329.174957	76.069679
329.35907	10.99339
329.388916	37.028316
329.5737	53.431438
329.927765	39.361217
330.011902	36.935719
330.055878	21.237341
330.385803	36.803524
345.183838	5481.6875
345.204987	43.427578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221321
PEPMASS=399.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221321
SCANS=9838
39.023228	719.686279
41.039516	1258.85437
42.034702	379.024597
43.054985	652.040833
44.050442	441.353394
51.023293	81.330238
55.018959	167.062775
55.055046	305.84729
56.050575	1509.297974
58.065765	3027.983887
59.049515	106.385551
65.03936	965.898499
67.054771	447.381836
68.049934	1225.773926
69.070366	150.252029
70.065842	5319.506348
72.081436	693.115601
74.061203	1350.163574
77.03904	2495.896973
77.043808	44.381187
77.050323	90.404007
79.054886	828.457581
80.050362	65.342804
81.033432	140.814438
81.058434	173.216843
81.070122	405.462128
84.081581	3167.049316
86.060562	1460.788574
91.054344	249.774277
93.033585	2386.346924
95.049782	4275.070801
96.081718	410.057343
98.096695	10835.217773
98.108963	100.814278
98.795876	14.264743
100.076553	589.305298
102.091858	2127.370117
103.054291	118.569435
105.035103	297.669861
105.045746	106.765434
105.070282	1424.366211
107.049797	1112.025146
109.028664	696.352173
109.063591	80.641251
110.036667	731.31897
114.091736	5032.949219
115.054016	102.491989
116.107536	3345.828857
117.071251	157.714905
118.064507	79.602577
119.051239	99.916992
121.027512	561.185181
121.039658	55.505123
121.065315	151.624985
123.044167	4945.071777
123.062698	58.037411
128.050598	295.825317
129.071045	435.636871
130.031189	137.475052
130.065872	180.161758
131.049286	513.673035
133.02916	1481.987183
133.064301	763.988159
135.044907	94.246712
135.080429	619.427917
137.060471	551.039001
143.071304	136.215836
144.045578	499.26123
145.029556	104.527863
145.064499	97.362732
146.059799	495.765991
148.076614	215.625641
151.071411	53.197433
154.066879	247.218216
156.047241	70.158394
158.059189	224.01001
160.041809	184.394363
162.055313	3318.048096
163.076126	171.663559
164.083282	1284.718262
170.057465	76.72596
172.075623	546.018127
173.059799	57.552017
174.05513	288.955994
180.101562	491.270874
182.061356	314.868286
182.117218	133.771851
188.070312	357.679901
194.108475	49.683727
194.117737	2007.808472
198.054565	92.1213
200.070587	2898.60498
204.067459	119.186142
217.096649	89.225838
218.080582	2267.689697
220.134033	146.307526
222.148819	2472.047363
235.105896	322.19928
236.129868	77.44606
238.143814	2391.686523
238.15921	77.585556
275.140045	981.389954
381.183838	67.223343
399.192627	1068.675781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221322
PEPMASS=433.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizolastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221322
SCANS=9839
82.064888	73.856834
83.029625	77.437195
108.044876	38.854797
109.04493	3858.419434
109.053467	36.254601
110.438087	14.493089
118.052475	486.383698
119.065727	31.605251
122.070908	40.473228
126.066544	78.737709
132.06839	430.927002
133.064194	131.854279
146.070496	85.216835
146.084	92.863358
150.065872	213.360291
158.072113	163.322678
160.087357	398.076996
160.096283	29.951153
162.065582	25.881714
164.082916	70.750519
165.090195	303.867889
170.073639	101.867607
172.086075	31.730522
172.097046	66.624596
176.081284	40.038578
182.085373	27.125763
183.082489	18.186842
183.092484	65.747139
184.086548	138.863693
186.102066	96.592216
192.111816	21.964695
198.101822	330.88028
199.110519	915.086243
199.119827	53.357418
200.120361	156.327835
254.108612	605.798157
255.115402	35.367035
280.114166	30.857866
280.125092	125.115761
280.135223	25.017071
308.155457	1939.756592
309.163757	97.725792
433.216248	459.208923
434.209869	42.886044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221323
PEPMASS=547.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1365267-27-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)
INCHIAUX=ONPGOSVDVDPBCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221323
SCANS=9840
82.041054	32.127605
83.024498	77.743095
92.048683	39.451172
99.090927	15.397298
110.034691	45.095837
120.035217	36.940052
120.04454	2033.40625
120.05777	35.080212
121.028839	285.85556
138.029678	154.207474
146.024155	134.171951
155.005753	57.458229
157.003204	46.051853
190.981735	154.529175
192.9776	55.821152
257.066833	3278.306641
314.122437	28.075102
357.167633	116.629227
447.051666	29.331076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221324
PEPMASS=367.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1
INCHI=InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2
INCHIAUX=SWKACZZMDOWWGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221324
SCANS=9841
36.001373	82.095917
37.007729	235.805252
39.023804	826.228943
39.027439	59.63802
41.039459	1652.600098
43.01944	107.534286
55.018551	1895.946777
57.034035	105.674614
65.039124	2951.722412
65.044563	56.480846
65.049141	54.546253
67.054657	2506.364258
69.033409	30.562775
69.045273	1464.358765
77.03933	256.139313
81.04512	357.701263
82.052856	986.328125
83.060982	258.656616
95.049828	443.123657
95.061081	52.097717
111.000038	69.951103
115.054779	119.420853
119.058022	34.749329
122.998894	244.066223
126.045021	132.740891
134.998413	32.587559
149.013474	41.561272
150.02153	90.09816
158.976303	10254.243164
158.985336	159.250595
160.973297	3143.637207
161.01503	73.821045
162.022446	649.688049
172.955276	247.173462
174.950256	93.773666
184.991821	41.26223
186.970749	292.239929
188.968704	49.132545
196.992065	988.368652
198.017303	48.512882
198.988876	211.000931
237.000656	33.287476
255.008698	3046.454346
257.005737	813.320862
257.018585	122.873055
258.991699	274.378204
260.992035	140.914078
293.023682	69.212257
327.029205	2331.521973
327.043976	62.874527
328.015106	43.070995
328.037201	213.679733
329.025238	718.560669
329.061798	38.319336
367.026093	35.38554
367.060913	7347.155762
367.08728	62.81736
367.128418	25.389399
369.057648	2576.996338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221325
PEPMASS=516.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enzastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221325
SCANS=9842
42.034286	72.456924
44.050182	187.047638
55.055054	569.139099
55.059349	40.014481
56.049892	262.435486
63.483406	21.206444
65.038651	295.073608
67.05442	21.977163
68.050163	1101.256104
68.056839	15.328172
69.059288	17.202787
69.070992	55.692707
70.064987	81.274628
79.054573	16.036947
80.05011	562.497314
81.057716	49.72718
82.065453	1488.323975
83.073341	2915.106934
83.087883	24.827354
84.081734	36.762043
84.088341	44.190987
91.052238	23.564173
92.033615	27.859455
92.049744	4802.012695
92.058365	99.418312
92.646713	15.134289
93.046898	17.995958
93.057358	1914.796509
93.067101	20.461855
94.065536	646.630737
96.081055	569.527466
106.065277	816.370178
106.073273	18.581753
107.061958	98.913155
108.081779	34.182571
110.060295	845.865051
110.067963	61.189072
117.057205	235.869843
117.069885	36.863804
118.065506	733.235535
119.060982	263.586823
120.080742	2102.607422
120.088852	20.878386
121.043999	27.879017
121.067307	43.323498
121.07618	9246.639648
121.085175	125.628349
122.072968	95.582001
128.048523	19.444967
128.062439	21.242308
130.059509	17.232388
130.065445	528.270203
130.07254	29.111736
131.060669	86.790222
132.068542	160.206116
132.081299	625.458923
132.089767	19.601217
133.075974	594.179993
134.096771	523.803955
134.112671	21.570646
135.093307	19.583696
143.071579	96.825882
144.077469	22.994354
144.081116	994.815002
145.073639	55.73251
146.083893	322.543365
146.096176	659.976562
146.94104	18.994026
147.091812	7961.237793
147.101501	22.667139
147.105835	37.631348
147.114716	16.652035
147.972412	14.908268
148.087967	25.237913
148.110535	22.075539
156.080612	42.401997
158.096588	395.345947
170.245819	17.121412
173.106949	371.798737
175.11235	19.021889
175.123306	11146.792969
175.132965	18.53647
175.136887	42.722897
176.119995	23.96957
176.134583	38.757454
176.143066	16.117817
180.079361	65.602028
208.07518	119.526482
222.091492	86.540398
239.080078	22.656324
243.011444	15.967854
251.080856	146.97876
265.093536	24.88343
271.11969	34.60606
275.081512	19.034374
311.154358	62.846344
324.110962	23.849247
326.159637	32.875114
335.116058	34.333488
337.131653	27.56871
339.148468	45.41148
341.117523	67.036697
342.117645	56.04282
342.124664	137.576004
342.131714	24.337971
343.12326	27.85438
352.105377	38.28669
352.113281	17.035278
354.119293	23.138594
364.14566	32.536888
365.130524	25.429625
367.135284	21.371626
368.143524	58.375523
380.135803	151.326553
380.142242	45.299095
380.151154	23.989573
382.155304	3168.921387
382.188019	19.923449
384.169128	31.568541
394.151428	14.923605
394.163757	22.658352
408.173004	64.452896
424.185211	16.211878
424.190857	73.979568
437.197388	41.739433
516.219482	82.94883
516.234802	100.876137
516.239807	1248.729492
516.25708	19.720959
518.248169	20.828205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221326
PEPMASS=612.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1
INCHI=InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)
INCHIAUX=BRXOSTDCWWZMCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221326
SCANS=9843
70.029114	144.552582
72.081528	576.288147
86.096748	6128.817383
86.103523	121.91082
86.828415	11.13292
88.038933	226.312637
92.030869	33.681988
106.065483	2681.635986
107.060028	11.673568
108.081116	753.0849
118.087227	810.864075
127.085999	284.387482
132.045517	76.69944
134.061111	376.422699
142.085938	36.749439
152.070084	262.054565
169.096664	105.076721
173.091064	144.950821
183.113861	111.908424
187.107864	609.090759
198.075027	180.203751
215.103867	87.824181
219.149567	174.480057
233.113724	348.520111
239.112854	51.285648
239.119583	233.949661
245.12793	39.116016
247.14502	78.605209
267.112518	1507.185547
267.125732	83.357269
352.202545	1736.24353
353.199524	129.087311
353.2164	89.432442
370.209595	27.189825
380.197113	185.620575
449.21347	69.707962
449.219452	15.702609
495.221954	135.232117
495.230682	20.115347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221327
PEPMASS=504.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-4877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
INCHIAUX=SMFXSYMLJDHGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221327
SCANS=9844
41.038975	32.011219
42.284531	43.61935
56.050949	88.219772
57.070145	195.550476
65.039223	170.100235
86.096489	2352.641113
86.106628	43.733669
91.054527	19074.052734
91.064407	88.880043
92.278473	17.172604
92.560333	14.983958
105.069893	91.593597
109.06546	479.903931
112.112152	815.60199
118.979614	21.921574
119.020042	54.539417
119.038773	59.739491
119.049171	36925.734375
119.06205	726.713562
119.716042	12.000558
119.824265	22.528641
120.043571	10.3151
120.214561	13.226851
120.2509	21.273073
127.123245	46.811604
129.13739	135.916245
131.086319	106.800049
141.011429	79.937698
144.080368	16.173151
148.076141	268.56781
174.089005	31.860195
175.123169	228.042755
176.040405	25.350973
176.107071	15480.984375
176.120209	189.298294
177.105225	37.604191
193.13353	19.109461
209.095108	47.796181
222.069809	147.991409
223.070847	39.516644
229.166687	50.906044
230.155167	28.098406
247.180145	5081.750977
247.199677	22.596817
258.06839	137.14267
262.107544	53.897957
266.15451	214.987198
269.061096	42.597038
270.063904	29.0172
277.112488	14.414155
312.115082	548.030945
312.120331	178.021988
337.225677	37.652222
355.12146	24.155779
397.168945	179.517181
398.175751	33.360344
486.232025	357.385284
487.215302	725.039246
488.215118	61.940014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221328
PEPMASS=588.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163042 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1cc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(C#N)cc3)cc(C(=O)NC(C)(C)C)cc2)cc1F
INCHI=InChI=1S/C28H27ClFN3O6S/c1-5-38-26(34)14-19-12-21(29)25(15-22(19)30)39-24-11-8-18(27(35)32-28(2,3)4)13-23(24)33-40(36,37)20-9-6-17(16-31)7-10-20/h6-13,15,33H,5,14H2,1-4H3,(H,32,35)
INCHIAUX=JFDLNUJXNUDPKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221328
SCANS=9845
39.023647	103.223518
41.038441	229.328751
57.070107	2580.353271
69.071251	66.126068
102.033531	89.710884
106.064873	96.144409
108.044815	119.051445
120.046822	88.721512
123.058289	101.344635
123.083252	79.920059
130.040344	74.559685
158.021591	83.368584
158.999741	152.255463
160.998001	75.829971
214.066574	599.178772
248.02562	127.243698
257.072021	2198.767822
257.085602	30.262621
258.065277	117.512985
284.062164	74.40477
288.108307	79.710678
292.040344	1886.936157
294.038086	443.425232
302.067627	401.467621
322.032166	45.470806
330.10022	1961.664062
331.108246	2103.91748
338.037781	92.099319
338.051025	99.316666
366.078522	1069.769653
458.039001	967.788818
460.032288	630.966797
504.042542	47.563026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221329
PEPMASS=338.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OCLACITINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1
INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)
INCHIAUX=HJWLJNBZVZDLAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221329
SCANS=9846
53.038788	177.047195
55.054588	2713.393799
57.045948	695.430908
64.96981	64.838974
65.039108	193.127182
67.054634	9956.52832
67.063301	153.9048
68.088753	32.198036
77.038872	267.785217
78.001358	441.923065
80.062645	401.056091
81.046524	118.156235
91.055672	325.64386
93.044945	1120.778076
93.070274	2465.597412
93.077408	65.960747
93.081352	122.344505
95.065308	104.0233
95.085648	22738.103516
95.094002	230.338348
96.011932	157.27182
105.044182	194.217636
107.047951	597.220642
107.061707	113.941544
118.039978	2470.12793
120.058548	198.426117
122.069992	464.98941
126.126549	208.626953
132.056137	841.617737
133.952988	26.41815
134.058502	2168.692383
147.067474	271.939667
149.082291	34404.511719
149.096039	166.968811
149.709152	17.912416
149.995895	53.836502
150.077438	120.313599
338.163849	3983.734619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221330
PEPMASS=460.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=313489-71-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
INCHI=InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)
INCHIAUX=VYNKVNDKAOGAAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221330
SCANS=9847
60.185604	11.0
98.097641	418.0
144.046692	132.0
144.854599	12.0
393.865997	11.0
585.687317	11.0
649.682251	11.0
949.335632	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221331
PEPMASS=455.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teoprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1
INCHI=InChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3
INCHIAUX=HITMZSXZYGLDCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221331
SCANS=9848
109.039719	132.603149
150.108154	143.090805
181.073212	173.998596
193.073288	517.191956
235.119217	1177.947998
276.177765	73.481796
455.232513	78.793495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221333
PEPMASS=399.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP-14979 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1
INCHI=InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)
INCHIAUX=PLMAPPWZOQMTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221333
SCANS=9850
41.039772	335.986938
42.034302	338.532074
43.05547	180.811493
44.013706	217.170547
44.05011	289.786591
45.034325	2702.952393
55.018566	678.752502
55.054985	357.027679
56.05022	405.444733
59.012894	302.823242
65.039963	226.74382
67.054787	7252.85791
67.05986	105.172569
67.066727	48.262756
69.070007	112.094109
70.065796	6648.876465
70.075256	141.602936
72.044884	1135.471313
72.080078	113.765167
77.039948	96.155273
79.054306	704.643433
81.070251	3443.420166
82.065186	119.679741
84.081749	338.853577
86.060577	81.062637
87.044365	4242.831543
87.056473	88.941917
91.054016	92.681175
98.084305	138.490173
98.096947	470.073578
104.070824	1371.626221
107.085762	339.050201
109.101395	3388.168701
124.1129	123.159943
126.127777	1063.511841
128.049011	193.811401
129.045502	1896.556396
130.041092	48.299088
143.060654	60.242607
145.07637	1706.855957
152.144196	174.823914
157.076309	5049.803711
159.091217	89.156517
171.090729	85.347061
180.138275	52.632107
184.088684	65.445694
185.096115	657.919006
188.119156	1266.089233
200.118225	10769.286133
200.129425	243.823105
212.164597	290.908783
255.206268	87.70594
296.212036	11505.852539
296.233734	137.810104
313.239044	3590.898438
314.253326	149.025665
367.248993	448.939545
399.213043	45.312363
399.243713	75.218155
399.275757	13741.705078
399.299225	131.9935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221334
PEPMASS=415.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GR 159897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
INCHI=InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3
INCHIAUX=BANYJBHWTOJQDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221334
SCANS=9851
42.035023	159.150635
44.049622	64.776863
45.033699	102.765236
56.049507	53.180729
58.066238	59.769169
69.070366	141.554626
70.065941	76.351814
79.054573	43.475075
81.070282	108.232414
94.064705	73.161133
95.074051	145.852692
96.081879	259.943542
98.09671	132.321487
99.080414	31.298359
100.075935	155.261444
100.112144	182.080109
108.082176	189.47908
110.080734	16.646013
110.096519	12388.216797
110.103714	59.816914
110.114288	38.832806
112.112373	1600.869141
115.056023	31.257954
123.028427	116.161621
128.10701	259.477509
135.058731	111.088608
140.107956	40.739655
142.065567	77.761536
142.116592	87.663506
142.123001	1269.185425
142.131607	27.884365
147.025162	58.783459
148.057358	23.413185
149.061783	131.642151
149.147598	15.525461
161.065063	317.403381
162.071198	1835.202637
174.071732	53.941845
176.08754	37.189316
191.095428	31.532282
193.070114	21.524864
202.087753	50.002937
203.097885	631.665222
207.082947	31.027473
217.114456	94.662956
236.113419	19.380423
257.145294	34.217754
259.159882	713.663452
259.165924	71.070671
259.176392	26.510891
273.138702	51.060349
289.161499	105.358009
289.171234	373.64032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221335
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clausenamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1
INCHI=InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3
INCHIAUX=WGYGSZOQGYRGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221335
SCANS=9852
42.034828	105.857666
44.051018	81.727005
55.019463	73.946342
58.029068	90.771538
65.038658	322.519409
77.039078	721.801575
78.04631	77.922653
79.054573	2743.850098
79.064476	22.116957
80.048752	25.586327
90.04454	54.116329
91.034401	10.976831
91.046387	37.064129
91.05455	10599.728516
91.066322	111.315079
93.072235	63.640034
95.049767	47.636162
96.044716	267.434784
97.062263	13.488654
103.054764	992.468018
104.049194	35.563797
105.034332	350.174805
105.046677	63.392517
105.059349	23.247093
105.069908	240.048096
107.049828	462.94397
115.05426	2283.036133
115.070053	19.297565
116.061142	120.774696
117.057579	1461.112183
117.069618	704.895142
117.080742	23.279284
118.075027	35.096729
119.048347	177.539566
119.059334	53.297607
119.073204	411.738525
119.079529	56.957836
127.055801	138.618637
130.065018	394.511169
131.049133	134.117462
131.077744	52.098759
132.073853	14.550396
132.080658	2224.875732
132.088409	29.35199
133.088974	2481.7146
133.09581	13.059381
134.056061	47.673813
134.089355	18.740637
143.048904	80.702629
144.081161	166.673309
145.051453	109.019066
145.066727	105.149963
146.096054	405.954742
148.075912	27.495808
155.060455	50.640472
156.078842	27.312147
157.089081	57.393486
160.071396	17.887136
160.076584	167.83876
165.072861	39.883469
167.08609	219.012299
172.075775	46.230865
174.09137	278.840881
178.077896	245.309921
179.086761	43.213371
189.071213	44.385315
190.077332	189.323273
192.091431	152.363068
193.101852	493.655884
193.11496	42.029808
195.115005	69.53067
202.077652	47.144569
202.085968	88.535103
203.083466	182.964523
205.100388	515.61554
209.097504	70.955116
209.113144	20.108473
209.120514	643.699341
210.117767	24.062067
219.103104	380.798767
221.094376	47.453121
222.128723	30.007538
223.136581	178.702454
224.14325	1789.385132
231.081726	66.045998
234.128036	836.897156
252.137527	774.264343
262.122955	942.756042
280.135071	69.384148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221336
PEPMASS=444.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=796069-97-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1
INCHI=InChI=1S/C22H20F3N5O2/c1-12-5-6-14(20(31)28-15-7-8-15)10-18(12)29-21(32)16-11-27-30(13(16)2)19-17(22(23,24)25)4-3-9-26-19/h3-6,9-11,15H,7-8H2,1-2H3,(H,28,31)(H,29,32)
INCHIAUX=ZZZJRULMCGMYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221336
SCANS=9853
43.018974	90.603874
75.003136	24.712122
77.039185	225.687424
79.053177	204.810669
104.049301	477.412231
106.06414	190.460327
107.04924	135.706802
108.031761	28.083553
132.042068	105.073479
134.060867	124.41053
135.044678	320.245026
144.02597	53.001423
146.021591	512.973267
150.056381	63.777039
160.0392	483.404327
160.051437	41.255325
169.074478	55.115768
187.049484	93.933105
188.066177	77.819862
206.053009	107.252617
208.067871	100.546959
213.03157	25.859949
214.040802	141.995529
225.065323	53.083469
228.074524	168.859787
254.053528	8588.723633
254.070648	72.345436
255.069794	66.437943
292.104126	154.964355
299.089844	51.746479
317.075775	11.031169
318.089569	109.868805
324.083435	329.269012
331.119141	92.363777
332.101044	172.626785
339.104248	288.875244
341.093567	47.573895
342.085144	105.801086
359.112	673.502197
367.1008	89.026787
387.106323	19700.132812
387.140442	18.765205
387.944305	51.524094
388.373505	56.051163
388.926849	18.846226
389.027496	35.379711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221337
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221337
SCANS=9854
44.050285	3245.182129
44.05743	75.392624
55.055141	206.603729
73.065048	326.365204
116.106949	88.572685
144.102692	680.323669
172.096588	36.505337
194.084152	95.10157
194.096756	15854.223633
194.10965	66.131126
194.118057	27.808584
195.026016	19.25705
195.079742	26.969641
195.156525	21.796598
210.092636	49.155338
211.123367	39.386395
221.107208	614.479065
222.089874	111.548523
239.118103	3038.315918
249.105637	39.470592
310.153687	58.915356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221338
PEPMASS=521.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221338
SCANS=9855
111.026512	26.497036
167.042404	36.083565
244.086884	24.493513
361.151031	22.111519
407.155609	26.410311
450.191986	13.869368
521.224792	413.136444
521.230469	189.007614
521.254456	11.072749
522.211426	38.465279
522.224792	33.79031
522.238342	19.628098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221339
PEPMASS=499.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221339
SCANS=9856
34.13628	122.0
53.470707	134.0
57.034435	136.0
59.04987	244.0
97.06469	156.0
103.038719	349.0
103.055992	100.0
105.069893	195.0
107.017143	36.0
107.077271	11.0
119.072708	89.0
119.077843	92.0
120.081711	331.0
122.280006	11.0
130.06485	645.281128
131.050674	156.0
132.078384	149.0
164.076218	96.0
175.11351	92.0
192.104553	112.0
205.10231	316.0
211.813782	107.0
222.129852	507.23172
223.129364	28.0
224.068771	27.0
257.132385	115.0
268.127289	96.0
302.124481	64.0
324.161194	661.0
339.16745	427.38443
382.211395	263.437805
437.371429	77.0
499.254059	70.0
577.302185	76.0
646.475586	11.0
756.293518	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221340
PEPMASS=303.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221340
SCANS=9857
39.023647	82.924034
41.039799	218.355042
55.054886	117.55381
59.049706	479.75174
65.038918	76.407547
69.034065	254.493057
70.065186	131.153488
77.037933	209.768417
79.054924	393.677704
80.013802	57.22929
81.057587	102.506935
83.050156	65.04686
91.054688	2914.467041
96.08007	168.494003
103.05455	97.739029
105.032867	77.419632
105.070923	104.049622
106.062401	106.914482
115.054382	294.985443
117.069527	213.446213
118.063736	99.058189
119.084976	35.139759
128.061768	137.903656
129.070282	780.060364
130.064743	175.456955
131.051102	113.730247
131.08403	55.260948
132.080353	841.726257
132.08905	21.339865
140.049805	121.452141
141.069473	165.856308
142.064331	276.149078
142.07869	127.510353
143.083359	83.899094
155.060867	64.832016
157.100723	221.91539
158.059692	245.925781
160.075256	179.964691
167.070084	25.10397
168.048492	48.741417
171.10881	62.934563
172.074066	92.043144
174.128571	174.195175
185.068604	106.407639
186.055038	418.765991
186.083572	17.67989
186.090744	140.754852
186.126068	315.45929
197.071365	44.433319
198.091461	158.798752
200.106628	212.337189
203.080688	76.984528
212.107498	95.640198
213.139328	34.589554
214.123779	177.913513
215.083588	141.211639
228.102142	177.195251
229.097458	537.38855
229.133255	214.58403
242.098648	36.749992
245.128143	3988.05835
257.128418	649.058655
273.159241	295.799072
273.162384	170.665604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221341
PEPMASS=571.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICG-001 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12
INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)
INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221341
SCANS=9858
438.181641	144.871597
440.189972	14.278023
465.188965	27.965492
571.231262	1774.308105
571.259399	65.770851
572.220764	63.200737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221342
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICG-001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12
INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)
INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221342
SCANS=9859
38.797539	21.946003
55.018517	34.627567
65.040436	11.288635
69.044266	55.430786
71.06057	120.505806
72.044891	108.148232
83.060257	384.907684
84.043564	47.093925
85.038963	25.241287
91.054581	4390.223145
91.061966	37.288433
91.071709	44.639423
92.068336	43.623234
96.044983	11.656888
98.043983	24.023031
107.05014	51.378624
109.038033	32.396595
115.053711	229.808731
120.083519	28.36429
121.065132	74.95948
125.069527	82.800323
133.064362	83.97493
136.07637	163.134476
141.031174	24.424494
141.056564	27.868925
141.070023	19360.267578
141.080368	226.612762
141.083969	24.07456
141.08931	19.940742
141.128571	16.622313
142.022888	11.093081
142.063248	44.074112
143.079437	39.388206
146.059845	75.878609
160.074402	202.261276
163.08638	82.396919
174.091644	25.206818
175.085693	39.497181
176.089615	37.896107
182.097839	91.914413
189.102692	20.754549
190.105042	67.495605
199.124161	54.65654
205.096802	874.224365
211.124039	10.239793
217.093353	69.564728
217.100693	19.657051
218.080719	30.436077
231.115616	37.447258
258.124115	24.18907
260.138916	77.17997
276.140747	35.186256
288.128998	75.823204
288.135529	14.587914
300.139252	67.085533
317.157928	15.09852
317.164703	401.319092
318.162842	15.110637
345.159149	114.867905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221343
PEPMASS=514.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliamilide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1
INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)
INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221343
SCANS=9860
171.090317	42.294018
284.134338	200.499023
286.152618	2681.365967
286.169952	39.804726
311.150055	42.471088
365.126129	307.214386
366.12088	85.467476
391.104889	2087.879883
391.12085	19.238686
392.114166	18.457413
514.199524	40.829418
514.212402	49.807476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221344
PEPMASS=492.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gliamilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCCC2CCN(S(=O)(=O)NC(=O)NCC3CC4C=CC3C4)CC2)cccn1
INCHI=InChI=1S/C23H33N5O5S/c1-33-22-20(3-2-9-25-22)21(29)24-10-6-16-7-11-28(12-8-16)34(31,32)27-23(30)26-15-19-14-17-4-5-18(19)13-17/h2-5,9,16-19H,6-8,10-15H2,1H3,(H,24,29)(H2,26,27,30)
INCHIAUX=MQQJZPWSYVPWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221344
SCANS=9861
42.034721	61.14637
53.03896	101.750313
67.017471	82.219437
78.034149	673.151306
79.054703	541.13623
80.049683	573.856445
96.044319	98.413498
106.028694	224.778168
107.085297	268.867371
108.043816	196.721191
110.097023	77.601639
111.105026	120.577095
112.112427	4087.009766
112.121437	74.525803
122.023468	249.404037
124.039597	77.320328
124.111885	486.576508
126.127769	750.776978
127.122993	147.539597
136.039185	27963.019531
136.052673	134.137604
136.058914	15.760638
136.226593	21.048328
136.377838	40.625626
137.033829	31.064816
137.055695	83.627869
138.053848	52.223259
143.154144	178.833664
150.091812	199.389496
153.065643	231.032471
154.051437	141.703369
191.082947	151.299194
235.141953	48.658024
247.143494	130.726227
262.155731	450.477112
264.152008	69.909203
264.170288	16588.662109
264.189819	39.339592
265.774231	23.85384
326.116333	528.318665
343.142334	249.504929
369.107025	182.619125
369.121094	341.314178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221345
PEPMASS=421.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AS-35 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O
INCHI=InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
INCHIAUX=RVRGDCZGEKSIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221345
SCANS=9862
78.034248	418.709625
78.038055	150.290375
90.035622	101.0
92.04969	305.0
96.04612	99.0
103.041649	121.0
104.037277	97.0
105.044136	180.0
106.073631	108.0
107.06102	99.0
109.060997	85.0
110.059029	337.0
110.824707	27.0
113.059685	84.0
116.048416	91.0
117.043694	83.0
118.051842	394.593842
118.822617	52.0
124.08065	105.0
130.053619	148.0
134.060074	149.0
136.082718	132.0
143.060654	69.0
144.056122	244.0
144.068542	192.0
145.063126	248.0
157.061249	121.0
168.167252	40.0
171.055405	115.0
171.067291	212.0
172.062302	177.0
184.049393	109.0
186.066299	25.0
195.099976	278.0
199.061829	920.0
199.419617	26.0
200.056671	70.0
200.068283	2158.0
201.621399	52.0
211.820633	21.0
227.069199	69.0
251.118591	64.0
263.128174	103.0
284.126587	127.0
321.161835	68.0
322.16745	128.0
351.142365	54.0
385.165161	53.0
393.152527	63.0
419.248077	123.0
1150.127808	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221346
PEPMASS=638.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221346
SCANS=9863
45.033585	59.057388
51.023548	402.546387
61.009636	53.801483
65.038918	57.035358
77.038872	20100.916016
77.046013	102.587227
77.049652	103.65847
79.05426	449.767792
90.03891	109.550789
92.049088	82.766235
94.065987	125.634285
95.049416	1238.651489
100.02169	51.565403
104.050903	54.384319
104.565819	86.569794
104.871971	76.124817
104.969322	86.16539
104.979301	94.036423
104.993446	156.163574
104.997925	63.919884
105.007492	249.057953
105.015244	157.077332
105.024025	117.862953
105.034225	271951.46875
105.045845	15130.674805
105.12236	140.58017
105.323036	113.771286
105.330917	716.210938
105.337326	776.142639
105.750443	53.722095
105.792976	46.503357
106.066254	70.644157
106.623329	50.694588
107.0728	171.580872
114.055496	74.733681
118.032234	297.467499
122.060303	1503.316162
124.075684	383.916077
131.072403	252.166382
133.076462	60.907959
134.060516	113.729851
136.021194	168.318634
137.028275	85.756325
138.035156	76.443718
140.070862	6574.518066
146.02774	115.188049
154.032578	1434.643311
156.04808	363.948273
162.054092	190.021317
164.048431	74.219933
164.052841	211.835556
165.036774	2396.467529
165.049347	47.648998
165.061462	65.297203
167.033707	55.971577
178.06813	57.181477
181.098907	124.702675
182.06279	501.02948
182.097626	177.937668
183.104355	70.545502
193.03183	10570.34082
195.026138	325.474213
195.09549	54.385918
197.09256	193.819977
198.091125	74.971077
208.076279	297.48941
210.060074	175.798294
211.054459	77.093849
221.071167	60.542126
222.057831	152.538361
226.086365	545.645386
227.092072	104.016014
232.036667	451.989716
232.042236	1247.300293
233.044769	139.202133
234.035645	59.653526
235.107651	323.210785
239.085785	150.338364
244.096451	5095.599609
249.06987	420.95105
250.053696	810.798157
251.059357	72.689232
258.057068	420.032349
259.062866	66.274872
267.079681	1191.584839
268.084015	337.192505
269.073273	80.586838
283.107635	174.776505
285.090668	214.307388
286.090607	165.814194
296.110413	49.248928
301.118011	425.510529
320.038116	120.424805
325.085663	191.928787
343.110016	205.630783
365.198181	58.163467
371.105255	360.2612
372.111877	122.906723
389.116638	20506.513672
389.14502	71.223808
391.113678	425.322327
403.07724	172.554016
431.110535	164.893448
446.140778	557.591064
488.13028	101.424362
550.15979	54.388149
620.149597	49.321404
638.164978	1037.517578
639.164124	223.792221
640.164917	91.918175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221347
PEPMASS=660.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221347
SCANS=9864
43.018974	26.886599
105.032654	201.035934
154.048569	97.325699
162.054214	86.482513
289.060944	835.109436
290.045715	271.632355
386.132263	158.455811
409.080322	600.30658
411.098969	4363.806152
422.114655	413.86026
466.108826	126.291817
467.110107	79.325317
468.118134	1643.212891
478.104126	1050.586914
522.129089	785.798035
659.466064	68.845474
659.927429	37.756859
660.145691	50184.960938
660.175903	935.72583
661.784851	10.530956
662.098389	60.134148
663.142212	18.110891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221348
PEPMASS=474.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1
INCHI=InChI=1S/C21H23N5O6S/c1-3-32-21(27)16-10-12-25(13-11-16)20-18(26(28)29)8-9-19(23-20)24(2)33(30,31)17-6-4-15(14-22)5-7-17/h4-9,16H,3,10-13H2,1-2H3
INCHIAUX=WEJAUOOBYLNCBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221348
SCANS=9865
41.039726	89.509872
42.03508	104.923538
53.038616	90.41758
54.034252	105.727356
55.055492	340.103729
65.039604	96.98838
69.033958	134.469559
79.029427	359.148865
80.049568	210.539291
81.04512	611.032288
82.066017	317.796387
83.049835	321.117584
87.045013	325.244751
93.044502	823.441406
95.060844	655.704712
96.044014	122.588211
97.029099	88.455078
99.04464	199.408173
102.032707	200.857727
105.044434	92.125229
106.040726	174.159576
107.059219	269.509216
108.055679	369.756439
108.068436	167.37027
109.039597	352.500275
110.071571	935.932861
119.048119	587.592041
120.043694	239.790756
120.055222	1139.342651
122.071693	1536.570679
126.055336	328.799774
129.054596	296.10321
130.040085	378.119232
131.060898	88.427238
132.057007	122.892151
133.077759	188.546677
134.05954	435.907806
134.070572	277.657196
135.042709	188.224365
135.06691	697.966309
136.050827	447.392395
136.087219	285.999512
137.081985	1558.792725
139.074646	145.551086
146.074341	77.976372
147.066132	990.30896
147.076691	197.257416
147.092667	83.228851
148.050507	114.370125
148.087463	468.294769
149.08226	2771.028809
149.095184	143.355392
150.053192	232.401993
150.065506	280.25293
151.097885	121.577698
152.069626	1153.075928
156.103073	78.476395
158.070282	141.851135
160.074158	304.285217
160.083786	121.923729
160.088486	225.307556
161.082367	1699.61853
161.096863	209.182693
162.090149	4322.195801
163.061386	694.370056
165.078049	191.399033
165.997528	116.568291
170.071777	100.130508
171.081161	149.294647
173.071365	107.599213
173.0811	332.423584
173.096069	209.447342
174.089645	606.77832
175.062698	268.47229
175.074661	123.502251
176.081512	375.781372
176.118179	102.379318
180.06012	124.740982
186.066116	93.710831
186.088882	92.019806
186.101013	111.181641
187.098862	422.391357
188.118118	956.29541
189.077209	299.74054
189.088699	147.411484
189.113434	1041.512939
190.082947	439.582855
191.129578	76.660698
197.084671	166.108429
199.097549	1267.091187
200.081314	278.931824
200.097488	116.090332
201.076019	126.98526
202.122726	107.991394
204.109848	243.734619
215.092682	204.862366
216.101151	475.36261
216.112228	91.667084
217.108521	2249.859863
218.092896	300.816498
218.108307	122.946526
222.087509	206.707214
223.104568	59.890068
227.090302	173.372589
233.102951	462.624725
233.110657	181.770142
234.113007	232.094116
243.090714	331.316681
245.103012	2920.603516
245.114471	216.877579
247.123718	89.688103
248.098251	88.585899
248.139572	125.408173
250.122467	119.523315
250.153931	193.532455
262.104523	487.074249
262.154236	774.545349
263.149597	830.12207
271.115387	80.992203
271.122101	89.063393
272.126068	182.039612
273.134186	6037.882812
274.117981	108.520943
277.141571	219.492737
288.069366	169.21312
289.126862	176.683228
290.136627	965.098389
291.14444	2798.999268
308.150909	93.377251
314.07019	2318.782471
318.065155	134.189331
336.168396	106.649193
342.065704	273.241211
346.059906	4969.180664
364.089355	83.577904
366.099731	183.356323
375.169373	258.113251
382.096405	223.437592
384.11142	691.431213
394.095642	159.781708
400.106812	1137.562744
410.093506	88.919029
412.110901	120.288467
428.102692	2717.509766
440.139038	2459.92041
440.166229	79.611076
442.136475	155.956528
456.133698	431.471344
474.142578	376.480103
476.133545	136.708664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221349
PEPMASS=515.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL471897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCP2(=O)OCCC(c3cc(Cl)ccc3)O2)cc(C)c1Cc1cc(C(C)C)c(O)cc1
INCHI=InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3
INCHIAUX=LGGPZDRLTDGYSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221349
SCANS=9866
115.054085	10059.947266
149.096252	10704.470703
151.03067	16488.933594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221350
PEPMASS=527.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butixocort 21-propionate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221350
SCANS=9867
57.034435	91.0
59.063824	117.0
111.079475	101.0
126.323036	21.0
310.259155	86.0
439.191406	273.681305
528.246521	74.0
765.208679	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221351
PEPMASS=505.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butixocort 21-propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221351
SCANS=9868
43.018982	99.594215
46.996349	433.193451
57.034206	21471.380859
57.043003	89.320732
71.050064	657.525696
77.037727	120.048729
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85.066185	168.717072
91.054535	1006.974304
93.069878	1227.799805
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103.021347	2133.470947
105.070175	1340.484985
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109.064194	1155.563477
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111.029053	193.531601
117.06987	364.354095
119.049377	90.18399
119.08532	1091.18103
121.064835	6350.975586
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123.080978	2262.388916
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131.01593	3203.968262
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135.117371	207.144714
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145.10936	175.118103
147.080551	702.00354
147.116592	1956.457153
147.124191	84.018898
149.096375	395.304382
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161.096741	612.149109
161.129944	309.223022
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171.081375	153.298874
171.116455	537.119568
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209.125137	49.729477
209.133713	400.290894
211.147858	239.84584
213.126068	108.591255
217.102814	105.457474
219.082687	163.910507
221.09668	186.248322
221.131683	153.077087
223.11203	77.388367
223.146301	66.465446
225.069931	74.243652
225.126846	258.231232
225.164948	98.301834
233.129547	212.573837
236.156418	77.058182
239.14389	201.629059
239.178696	77.474899
241.15831	210.18399
247.116348	218.34259
249.160797	631.235657
251.144882	260.929413
251.178543	786.939026
253.155365	262.860291
259.113922	126.756348
263.181244	136.213821
265.16217	154.720032
267.120636	153.726517
267.174652	1654.690552
269.188599	2521.421875
273.16687	196.693146
276.152466	109.477852
279.176514	246.109863
285.182831	67.611633
286.19223	229.957764
287.197906	978.100891
291.175018	1256.889893
297.131439	148.272003
297.181854	359.158295
301.16037	159.440048
303.141937	92.883636
307.148682	269.679047
309.183594	934.891052
315.183472	71.174545
325.162109	976.753967
327.152039	77.718544
343.172546	3738.554932
361.183594	2529.723633
381.189972	58.913467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221352
PEPMASS=428.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C27H25NO4/c1-2-30-25(29)19-31-23-15-9-10-20(18-23)16-17-24-28-26(21-11-5-3-6-12-21)27(32-24)22-13-7-4-8-14-22/h3-15,18H,2,16-17,19H2,1H3
INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221352
SCANS=9869
29.737423	91.0
40.867855	90.0
53.55228	103.0
55.018387	239.0
77.039375	2746.0
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91.06424	299.0
93.068703	377.0
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102.04287	124.0
102.04763	161.0
102.922112	122.0
103.027298	160.0
103.054413	27996.0
103.064102	189.477036
103.066383	140.522964
104.048737	1314.0
105.033607	11499.866211
105.043846	312.0
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107.050034	1944.589478
115.056084	580.338562
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130.065781	2443.820557
131.049652	457.0
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162.093094	133.0
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341.14209	1393.730957
354.148529	5840.405273
355.142029	318.0
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382.144409	870.012817
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400.153687	5202.0
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428.151764	136.329788
428.186554	22317.0
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428.30661	112.0
429.101593	104.0
429.173279	129.327332
430.145996	88.0
430.220703	97.0
715.657532	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221353
PEPMASS=450.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163207 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C27H25NO4/c1-2-30-25(29)19-31-23-15-9-10-20(18-23)16-17-24-28-26(21-11-5-3-6-12-21)27(32-24)22-13-7-4-8-14-22/h3-15,18H,2,16-17,19H2,1H3
INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221353
SCANS=9870
71.491638	11.0
363.124146	59.0
392.396149	21.0
450.165314	84.0
451.24231	73.0
532.840881	117.0
559.278564	11.0
718.003906	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221354
PEPMASS=345.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mivavotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1
INCHI=InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)
INCHIAUX=MJHOMTRKVMKCNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221354
SCANS=9871
39.024433	277.580566
44.050171	158.714615
51.024162	104.66304
53.039005	945.228577
55.054825	518.488464
56.050301	4190.771484
65.039597	426.282501
77.038879	855.723267
79.05452	6658.63916
81.070213	18498.714844
81.079979	182.621109
94.064568	29.062901
96.080444	498.419067
98.096458	12537.970703
105.044914	91.706467
131.059097	98.746178
149.050354	756.277527
152.062119	91.008682
153.045837	2981.934814
163.052017	73.946533
164.061478	47.498039
165.044662	47.1101
167.073776	84.419289
178.07753	456.220062
180.057205	3433.226318
192.056137	118.214783
194.072525	31.002535
205.093307	98.026062
207.067795	4237.470215
218.072678	113.124939
219.070175	364.273285
221.08493	1377.772095
233.084412	173.802933
240.113037	256.124847
245.082352	90.579643
247.094223	89.066315
248.093781	16822.464844
248.114899	88.762993
249.32225	32.783905
260.094513	943.029297
260.119354	510.158691
273.123444	104.277229
284.120605	81.705986
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286.121582	34.795559
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301.145569	1942.4646
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308.147858	405.01886
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325.173737	405.99353
328.106323	58.073116
328.157135	37561.953125
328.179596	295.439575
345.184235	4667.354004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221355
PEPMASS=433.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizolastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
INCHIAUX=PVLJETXTTWAYEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221355
SCANS=9872
82.065506	111.880569
109.045197	5046.136719
109.055161	136.424362
118.052574	315.339142
132.067703	411.073242
145.060471	132.017532
145.075211	295.581207
146.086258	90.238853
150.065109	474.418793
158.071228	730.429199
159.088806	84.082008
160.087967	667.187866
164.082718	150.110657
165.089996	517.370239
173.094391	104.641716
177.087524	48.060516
184.086212	282.912445
198.103043	622.169617
199.110138	1542.757202
254.107529	1214.597778
280.126282	169.26355
308.155457	2707.426514
308.175751	90.014328
359.351318	10.440287
433.215271	989.282837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221356
PEPMASS=547.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1365267-27-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl
INCHI=InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)
INCHIAUX=ONPGOSVDVDPBCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221356
SCANS=9873
83.023727	61.738113
92.048035	43.273598
97.076927	29.428551
101.108147	146.822159
120.044754	1670.999634
121.028069	322.687988
138.0289	101.812943
138.03569	75.428429
146.021988	195.557602
155.005646	91.451385
156.04071	47.399433
190.98349	164.351379
192.978302	171.669861
257.06662	3026.614258
258.084717	11.600677
357.167206	32.433292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221357
PEPMASS=367.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOCC1COC(Cn2ccnc2)(c2c(Cl)cc(Cl)cc2)O1
INCHI=InChI=1S/C17H16Cl2N2O3/c1-2-7-22-9-14-10-23-17(24-14,11-21-6-5-20-12-21)15-4-3-13(18)8-16(15)19/h1,3-6,8,12,14H,7,9-11H2
INCHIAUX=SWKACZZMDOWWGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221357
SCANS=9874
37.009029	266.840118
39.024536	1106.192383
39.028404	65.352982
41.040337	1324.880249
43.019817	30.184191
51.023094	47.476448
53.039173	82.733551
54.034832	86.982346
55.018566	2214.113281
57.033974	96.967537
65.039055	2806.482666
67.054596	3121.549072
67.062927	40.332932
69.0336	76.006828
69.045441	1404.403442
73.0289	75.69294
77.040268	100.134369
81.045151	549.081543
82.053017	1099.255127
95.048851	173.437561
115.054199	52.878662
122.998489	239.608429
126.045723	189.443924
129.065216	33.236767
146.0681	77.988663
149.012314	37.780453
156.070862	65.241356
158.976212	9866.649414
158.985611	184.655121
158.992538	87.787827
158.997467	39.085602
160.973633	2410.989502
162.023178	692.600708
164.018616	136.916229
169.00473	52.086426
172.954437	344.565704
172.966309	54.344879
174.951508	138.785736
186.971268	223.543121
188.970703	112.649796
196.992401	727.020203
198.965393	49.021416
198.988876	145.133698
219.042923	14.708257
255.008469	3173.857178
257.006012	857.362305
258.991516	334.07962
293.023773	81.615425
327.029449	2164.357666
327.039917	74.099037
327.048553	98.047501
329.015778	122.892693
329.025269	258.820496
367.061157	8706.643555
367.087402	54.413776
368.059082	417.373871
369.058289	2558.810791
369.075256	178.257858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221358
PEPMASS=612.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369635 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)O)C(C)C)cc1
INCHI=InChI=1S/C31H41N5O8/c1-17(2)14-23(28(40)34-24(16-26(38)39)29(41)36-27(18(3)4)30(42)43)33-25(37)15-20-10-12-21(13-11-20)32-31(44)35-22-9-7-6-8-19(22)5/h6-13,17-18,23-24,27H,14-16H2,1-5H3,(H,33,37)(H,34,40)(H,36,41)(H,38,39)(H,42,43)(H2,32,35,44)
INCHIAUX=BRXOSTDCWWZMCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221358
SCANS=9875
58.912537	24.409374
70.029564	101.411903
72.080681	388.569031
80.013245	33.878429
86.096725	4525.087402
86.102486	58.57032
86.108269	27.265457
88.039543	285.848206
97.065407	46.370094
106.065361	2459.925781
106.081329	32.877045
108.081169	785.107666
111.027351	25.519844
118.085922	627.843323
127.084	79.714737
127.089661	60.58588
134.060852	341.564423
141.101639	40.790741
143.088745	32.581097
150.057022	21.907959
152.07074	290.976959
153.487015	10.450075
155.080368	21.180012
157.134262	33.878429
169.097687	116.60656
170.08075	57.705559
173.092255	113.995071
183.114578	48.106659
187.107422	525.913025
198.075089	194.863617
198.083405	27.030851
215.101273	64.208382
219.151489	84.239006
233.112305	153.618317
239.119797	272.305298
245.126541	61.242752
247.144653	10.979852
267.113251	1820.487183
267.125488	42.407459
273.12677	14.922171
352.19574	36.831329
352.202698	1619.598022
352.223999	53.849167
355.575409	14.334222
362.17334	44.724865
371.215881	22.01317
380.196442	427.894714
449.221649	54.302963
495.222412	48.183578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221359
PEPMASS=504.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-4877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(c(C)ns3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
INCHIAUX=SMFXSYMLJDHGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221359
SCANS=9876
57.070683	128.578842
65.039452	232.803482
69.059456	36.112747
84.080994	92.678368
86.096809	2179.591064
86.106575	16.725441
90.988106	45.505459
91.031448	27.769337
91.054375	17895.291016
91.063568	133.357269
91.066658	38.270679
91.142479	10.792179
91.523727	16.860973
91.69017	11.578871
91.991859	15.328598
92.098862	22.800306
104.222054	25.185043
105.068054	92.456947
109.065697	377.742828
112.112335	975.293945
118.953674	49.327965
119.022209	29.991776
119.030182	13.00064
119.04026	110.807663
119.049377	35478.0
119.061539	674.083557
119.070305	23.034027
119.366859	32.591232
119.541016	11.289336
119.581612	17.762764
119.608452	12.258871
119.727203	34.190891
120.027634	13.386528
120.129959	17.128246
120.255936	19.560268
129.13829	84.746178
131.084778	54.549114
135.873184	19.296547
141.009171	67.641571
141.017059	16.60811
146.740082	48.280781
148.074478	137.731049
162.129135	34.128574
175.124146	96.697807
176.096176	62.675121
176.107269	15280.12793
176.117371	138.400192
176.124741	171.775101
176.345413	31.599785
176.49118	49.693584
177.608582	26.427773
177.855347	10.960634
178.086472	13.305558
178.823486	13.316332
222.069855	20.283392
230.154099	37.904316
247.172653	91.007393
247.180649	5474.128906
247.213806	24.806095
247.267792	10.749479
248.17662	55.997944
248.243652	18.460585
258.067657	117.090042
264.097137	26.562389
266.158752	168.157196
270.06839	72.314453
277.112854	90.127876
312.116425	522.512573
314.102905	17.198978
337.222137	38.442982
337.22998	39.573181
353.147614	104.571518
355.115265	53.370838
396.182404	65.240036
397.167969	254.130585
486.233734	426.156219
487.216797	683.846497
504.24823	28.176424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221360
PEPMASS=338.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OCLACITINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)CC1CCC(N(C)c2c3cc[nH]c3ncn2)CC1
INCHI=InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)
INCHIAUX=HJWLJNBZVZDLAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221360
SCANS=9877
39.023804	58.144489
41.040279	168.896759
44.050671	105.03199
55.054905	2472.062744
59.36676	16.331575
64.018883	98.407791
65.039017	409.57428
67.054771	8426.15332
67.065239	44.083015
77.03904	208.082962
78.000885	425.077393
79.052895	94.32885
80.063057	208.204742
81.045799	297.266602
91.054329	397.146545
92.037643	111.635628
93.045128	1265.169189
93.070389	1946.875366
93.087082	81.735733
95.059593	107.916023
95.085732	20017.371094
95.098061	349.150177
96.012276	374.818512
96.350266	22.258657
105.0448	199.535675
107.048172	781.898926
118.039803	2051.503906
118.732811	12.521887
119.047226	107.410538
122.072731	248.359314
122.077835	36.494644
126.128052	128.716949
132.054947	845.933105
134.059143	3208.723633
134.978333	20.127172
147.065002	242.151459
149.082413	31193.167969
149.099106	289.099701
149.766708	21.112005
150.063522	58.393826
161.080124	116.168091
336.146423	21.164572
338.164948	3399.634277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221361
PEPMASS=460.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=313489-71-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N2CCN(C(=O)C(NC(=O)c3ccc4cc[nH]c4c3)c3ccccc3)CC2)CC1
INCHI=InChI=1S/C27H33N5O2/c1-30-13-10-23(11-14-30)31-15-17-32(18-16-31)27(34)25(21-5-3-2-4-6-21)29-26(33)22-8-7-20-9-12-28-24(20)19-22/h2-9,12,19,23,25,28H,10-11,13-18H2,1H3,(H,29,33)
INCHIAUX=VYNKVNDKAOGAAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221361
SCANS=9878
42.034988	83.566017
44.050549	268.713104
55.055145	1524.192627
56.050171	97.635796
69.070885	199.381958
70.06572	2026.968018
83.074875	89.786469
89.038551	237.738739
96.079758	402.023407
96.093018	61.74184
98.096565	18060.755859
98.108864	255.486069
99.091812	154.885513
116.049332	2376.391846
144.044373	29535.894531
144.060043	275.238037
144.93631	35.18
184.181046	5076.158691
249.102386	1296.443848
272.217987	100.3909
277.097229	471.594818
300.208557	88.241364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221362
PEPMASS=455.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teoprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cccc2OCC(O)CNC(C)CCn2cnc3c2c(=O)n(C)c(=O)n3C)[nH]1
INCHI=InChI=1S/C23H30N6O4/c1-14(8-9-29-13-25-21-20(29)22(31)28(4)23(32)27(21)3)24-11-16(30)12-33-19-7-5-6-18-17(19)10-15(2)26-18/h5-7,10,13-14,16,24,26,30H,8-9,11-12H2,1-4H3
INCHIAUX=HITMZSXZYGLDCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221362
SCANS=9879
31.392563	11.0
119.140465	11.0
137.334366	11.0
175.711945	11.0
243.788284	11.0
273.160522	109.0
336.768677	11.0
359.923187	11.0
368.169922	11.0
412.640472	11.0
496.913605	20.0
618.259705	11.0
640.02063	11.0
676.297302	11.0
762.516907	11.0
793.001587	11.0
795.763855	11.0
869.065796	11.0
1060.170532	11.0
1098.061035	11.0
1110.462158	11.0
1284.694946	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221363
PEPMASS=399.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP-14979 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC(=O)NC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1
INCHI=InChI=1S/C23H34N4O2/c1-29-16-10-23(28)25-21-7-5-19(6-8-21)9-11-26-12-14-27(15-13-26)22-4-2-3-20(17-22)18-24/h2-4,17,19,21H,5-16H2,1H3,(H,25,28)
INCHIAUX=PLMAPPWZOQMTBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221363
SCANS=9880
41.039871	339.737946
42.035095	368.241943
43.055561	239.369507
44.014126	249.607056
44.051048	394.425934
45.034824	3004.106689
45.041405	167.667557
55.01873	637.896729
55.054955	627.15387
56.050171	395.86377
58.0662	302.523071
59.0135	683.835999
65.039536	84.130577
67.054581	5934.744141
67.060326	83.107285
68.050705	76.732613
70.065765	6641.720703
70.074013	68.047508
72.044815	1073.370972
75.020103	29.956537
79.054779	375.636963
81.07029	3236.002686
84.0821	158.142258
86.06041	85.766693
86.986626	24.482933
87.044144	3193.781006
94.078262	111.173531
98.084686	78.06263
98.096603	374.731354
102.034294	78.76004
104.070587	1975.065186
107.086258	158.713501
109.101334	3124.70459
124.113411	108.929504
126.128128	494.510223
126.143044	38.995842
128.050217	37.880733
129.045059	2021.919312
130.039948	99.753426
131.059616	43.127956
138.128159	61.4795
145.076416	1505.132935
145.084229	168.833527
152.142715	476.410339
155.060425	57.84885
156.999985	12.864433
157.076141	4038.060547
159.09111	102.740685
169.078949	89.012871
172.089539	68.581291
185.095001	1169.789185
188.11908	932.770569
200.118362	10052.439453
200.130478	95.759483
212.165176	410.479095
214.136215	56.27647
255.208313	114.203918
256.184601	14.743961
296.085236	23.719023
296.211792	10425.274414
296.228485	71.913849
296.257904	40.617695
297.161255	11.232766
313.239075	3427.010254
339.2164	94.722771
367.249451	542.829651
397.256683	53.814667
399.275391	11634.811523
399.306793	48.914265
400.994049	15.40874
401.371613	19.87631
402.064575	13.848131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221366
PEPMASS=399.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=93750-14-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCC(C)NCC(O)COc1c[nH]c(=O)c2ccccc12
INCHI=InChI=1S/C22H26N2O5/c1-15(13-28-20-10-6-5-9-19(20)27-2)23-11-16(25)14-29-21-12-24-22(26)18-8-4-3-7-17(18)21/h3-10,12,15-16,23,25H,11,13-14H2,1-2H3,(H,24,26)
INCHIAUX=BZAQSBHYQKDSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221366
SCANS=9883
23.412716	25.423878
38.016273	178.449112
39.024376	482.360107
39.031971	14.763783
41.039837	1252.35144
41.046326	44.768894
42.035011	1341.226929
43.025944	67.819061
43.05505	717.906189
44.051113	667.511414
55.01926	229.029373
55.043339	55.741871
55.939129	64.773964
56.050278	1612.047852
57.034531	107.79261
57.058109	162.569016
57.071308	99.130295
58.065922	2195.310059
59.049896	369.628693
65.039276	815.528198
67.055382	388.292328
68.050896	552.327271
69.071213	86.271034
70.065491	6310.164551
70.072899	185.847855
71.073257	1901.56665
72.044739	168.815826
74.06041	1442.020996
77.039299	2360.722168
79.054779	807.621399
81.033546	261.335541
81.069817	184.097763
81.075439	104.806046
81.080353	100.860085
82.065659	132.326797
84.080933	3164.673584
86.060509	1443.247925
89.038925	220.187057
91.054916	310.799988
93.033867	2252.632324
95.049103	4760.500488
95.06192	19.561169
96.081184	698.617065
98.096611	10688.111328
98.10714	179.122574
100.075974	426.43335
102.091499	2111.55835
103.053551	274.324585
105.034004	368.85733
105.069633	1384.631958
107.049362	921.405762
107.085426	143.246231
109.028397	829.49585
109.066025	158.77475
110.030029	92.515297
112.074844	106.529045
114.083405	66.596817
114.091431	5881.864258
115.054886	73.751465
116.04966	134.745972
116.107193	3252.580078
118.086639	221.983627
121.027824	486.522919
121.041145	62.773266
121.064018	328.699158
123.044167	5415.151367
124.062248	148.814026
127.053307	192.800751
128.04924	174.233368
129.07045	317.720673
130.029572	169.672485
130.086472	127.027222
131.048721	460.368011
132.20108	15.554333
133.028351	996.016357
133.065338	356.561188
135.043198	99.785728
135.08075	560.017883
137.060043	764.870605
144.045685	784.719116
146.057709	187.807449
146.061996	122.18499
148.072296	64.968613
150.067017	122.00235
154.062057	44.554989
154.066208	173.649673
155.059326	36.26791
156.043274	152.26593
156.977951	10.871798
158.060349	258.835938
160.03923	379.237488
161.071274	125.691437
162.054245	2795.415771
163.074921	172.712479
164.083206	1392.334839
165.078964	118.779007
172.075577	851.559937
173.059601	112.495186
174.055847	331.378052
176.069122	92.78553
180.103348	753.305176
182.059204	264.842712
182.117325	138.644394
183.044449	108.711708
186.056854	167.496826
188.068878	162.368332
194.118484	1627.210083
199.085495	51.278187
200.07103	3322.674561
204.066071	142.375961
208.134415	105.873016
216.089691	73.555473
218.081055	2745.30127
220.1353	358.526764
222.148987	2773.510254
235.108704	118.589134
238.143982	2895.429932
257.129791	66.843819
275.14032	801.440735
275.155121	71.521729
399.189697	1139.241699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221367
PEPMASS=415.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GR 159897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
INCHI=InChI=1S/C23H27FN2O2S/c1-28-23(17-29(27)20-5-3-2-4-6-20)10-13-26(14-11-23)12-9-18-16-25-22-8-7-19(24)15-21(18)22/h2-8,15-16,25H,9-14,17H2,1H3
INCHIAUX=BANYJBHWTOJQDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221367
SCANS=9884
42.035587	230.452362
44.050255	86.753136
45.033794	222.497574
48.790062	20.893305
55.04467	25.89419
55.055405	95.949959
56.050438	330.006927
58.066326	58.450237
67.055725	48.822449
69.070976	46.927433
70.065331	152.726654
79.053802	45.712177
81.070518	359.054688
82.066628	91.076584
84.089668	82.395073
85.064415	139.051666
96.080322	312.832916
98.096603	160.993454
100.073006	58.063675
100.112335	108.189423
105.791061	12.682278
108.081161	495.19339
108.089134	65.491203
110.096413	16429.345703
110.105141	54.601955
110.112381	82.076576
110.926193	10.534936
112.112381	2021.682983
115.055206	167.880692
123.026619	299.151245
125.121231	55.915558
126.09111	81.517563
126.096405	38.916794
128.107269	497.165344
135.060196	155.835098
142.078827	40.85387
142.122574	2081.822021
149.065063	237.450851
149.080063	54.737076
161.06366	435.945374
162.071365	3262.190186
162.08136	97.286232
174.070419	119.025742
176.08815	117.272957
202.08725	59.045277
203.098724	884.598206
204.080826	48.998539
217.115021	210.993469
222.092499	74.512344
234.097076	46.088444
236.111038	44.772377
257.145233	67.002075
259.160309	976.24054
259.168976	222.407532
259.182892	31.36227
266.122498	34.28038
287.156342	60.768024
289.171051	604.86853
397.174927	86.036934
415.18396	29.452045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221368
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clausenamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)C(c2ccccc2)C1C(O)c1ccccc1
INCHI=InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3
INCHIAUX=WGYGSZOQGYRGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221368
SCANS=9885
42.034573	61.222496
51.02401	49.408459
58.029346	205.38533
65.039383	228.658325
77.038742	829.560242
79.05455	2521.345459
91.05426	10703.143555
91.063896	211.367844
91.072021	41.767296
92.145233	14.183647
96.04393	374.942352
103.054153	682.762756
104.049866	50.207615
105.034241	317.460052
105.046089	103.958076
105.069611	202.313797
107.048721	530.769165
115.054153	1415.621948
116.049561	13.025625
117.057289	1040.195923
117.069908	673.946655
118.074448	62.905304
119.048935	304.34082
120.080437	60.38802
128.061661	22.582502
129.071396	64.525917
130.064758	241.268707
131.049301	195.86261
132.080948	2636.905762
133.077209	150.120346
133.099808	131.96405
134.095688	579.141846
143.072174	52.796303
144.08255	99.432747
146.089874	50.239643
146.095795	464.99176
160.075256	481.949707
162.093933	61.521812
167.088028	160.675171
172.077179	84.809723
174.090164	641.724792
178.078629	125.356934
181.102448	39.268944
190.078217	38.722271
191.086624	134.890366
192.093155	271.642395
202.073853	50.295609
204.088226	34.33271
204.093826	157.776123
205.099686	410.264008
209.096268	95.566422
209.120438	570.295593
219.103134	285.614136
221.097275	101.381134
223.133713	36.760742
223.138962	269.118774
224.122513	30.42161
224.143295	2181.198242
231.085358	81.053986
234.128113	1050.266113
246.088272	57.892834
252.13147	152.554504
252.138687	669.246582
262.121887	1003.876038
262.141174	32.751961
280.131042	145.058258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221369
PEPMASS=444.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=796069-97-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2c(C)n(-c3c(C(F)(F)F)cccn3)nc2)cc(C(=O)NC2CC2)cc1
INCHI=InChI=1S/C22H20F3N5O2/c1-12-5-6-14(20(31)28-15-7-8-15)10-18(12)29-21(32)16-11-27-30(13(16)2)19-17(22(23,24)25)4-3-9-26-19/h3-6,9-11,15H,7-8H2,1-2H3,(H,28,31)(H,29,32)
INCHIAUX=ZZZJRULMCGMYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221369
SCANS=9886
107.050446	91.455261
146.020462	484.687042
160.039154	373.743622
254.05336	4354.50293
331.118134	164.602676
339.108459	226.927383
367.101562	99.097359
387.106689	9188.349609
387.140106	23.788134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221370
PEPMASS=538.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enzastaurin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221370
SCANS=9887
393.07196	10.4196
463.438507	14.195992
539.211914	127.587975
557.695251	10.5804
580.852783	10.5804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221371
PEPMASS=516.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enzastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
INCHIAUX=AXRCEOKUDYDWLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221371
SCANS=9888
32.261578	19.155571
39.024452	32.283512
42.035591	19.032055
43.510265	22.326729
44.05146	68.772987
46.099762	15.868223
53.126301	22.967159
55.042614	14.123615
55.055149	584.347229
56.051292	111.986893
57.071762	25.817335
65.039207	361.092407
67.04203	24.488348
67.055779	15.624519
68.050018	1307.751831
68.057739	19.85375
70.065453	106.156631
78.034363	22.986475
80.049652	617.529846
80.057854	27.864304
82.042175	14.596586
82.065384	1282.770874
83.068001	22.866531
83.073204	2936.838623
83.087029	26.088547
84.08046	339.408081
84.084007	27.182827
85.768341	17.731184
91.054092	48.175816
92.049744	5152.006348
92.055428	86.685623
92.061531	115.416801
93.044556	29.845718
93.051331	34.635376
93.068031	19.338356
94.065422	916.824341
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104.048698	39.395523
106.065224	947.556519
106.069855	26.116375
107.060509	160.139069
110.060539	551.351929
117.057312	276.603119
117.070488	21.197697
118.060028	13.529161
118.065559	667.330933
118.070847	17.212065
119.060562	196.811417
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120.070129	23.103888
120.080696	2070.824707
120.091599	58.140587
120.096245	19.57095
121.054413	20.548658
121.076187	9836.583008
121.086151	112.641243
121.100136	16.870979
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122.072189	107.657158
128.069168	17.271978
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133.069107	31.290493
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146.096481	756.508179
147.08136	36.017647
147.091736	7384.043457
147.102692	68.294273
147.108414	40.950912
148.111969	71.977875
156.083725	30.444092
157.08519	42.255623
158.096313	439.424469
160.099716	120.540962
168.081314	27.769463
170.095551	23.794827
171.101425	24.9674
173.107727	367.251862
175.122971	10378.864258
175.133743	77.227791
175.138809	57.744884
176.118698	14.995239
180.078491	36.261658
184.114578	16.253525
196.073532	17.827045
208.075821	63.771152
222.089096	75.996391
239.078522	17.47938
241.080612	16.422556
243.013977	19.235312
251.081787	88.623833
265.098999	16.545023
293.166809	19.755322
309.138672	18.06839
311.151215	24.828823
311.156586	72.344627
337.135101	20.531176
339.145752	49.578476
340.151123	18.496374
341.113495	24.654093
342.125153	164.625015
352.109344	16.452864
364.147797	19.223345
368.136261	57.178436
369.143463	86.191895
380.13681	117.24025
380.140564	53.152992
382.15451	2705.948486
382.175293	45.725311
383.142334	14.799699
383.182495	13.477456
394.158722	25.267159
395.156311	17.044535
406.154175	22.92392
409.171478	25.983168
424.191437	19.071062
516.239075	1099.438721
516.25354	28.890524
517.247131	20.151978
517.276306	25.323858
518.231384	49.30542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221372
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221372
SCANS=9889
31.494419	36.574821
31.725233	45.745892
42.035385	39.483578
44.050705	2671.688965
44.055531	72.443771
73.065208	187.138031
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123.369499	16.126383
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172.097015	95.669922
179.070831	54.006603
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194.056885	60.418781
194.085297	34.756908
194.096481	13785.009766
194.108597	47.668694
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194.851257	10.171778
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221.107727	479.454437
222.093262	11.891275
222.105225	38.381699
239.11824	2517.115723
239.133301	43.860054
293.127472	40.55756
310.150452	17.136301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221373
PEPMASS=499.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221373
SCANS=9890
43.019642	91.255241
45.034317	104.068565
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55.018497	45.163773
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232.110901	72.727005
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250.113968	42.605091
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268.134155	942.811218
276.140808	18.205202
279.14917	106.848145
308.163483	57.396378
321.149963	98.880814
321.161163	498.408264
324.158966	4844.518066
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339.152466	79.956009
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341.287384	19.904482
341.776733	11.549745
354.202606	15.358975
382.186096	38.297508
382.201111	2369.505371
382.228088	58.590565
382.244904	15.134501
383.196808	18.579473
384.200714	19.911581
385.17868	93.298393
413.202179	24.81152
423.198212	12.982227
441.201813	73.787582
441.248047	24.15414
499.237488	87.009743
499.246765	199.009705
595.096008	30.122541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221374
PEPMASS=521.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-34826 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)C(Cc2ccccc2)NC(Cc2ccccc2)C(=O)NCCC(=O)O)O1
INCHI=InChI=1S/C27H34N2O7/c1-27(2)35-18-21(36-27)17-34-26(33)23(16-20-11-7-4-8-12-20)29-22(15-19-9-5-3-6-10-19)25(32)28-14-13-24(30)31/h3-12,21-23,29H,13-18H2,1-2H3,(H,28,32)(H,30,31)
INCHIAUX=GWLFRMJMKXSMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221374
SCANS=9891
119.085609	19.543421
139.026306	13.982795
167.04332	31.183342
243.082367	22.682451
259.097961	11.237989
259.106812	37.968025
346.141052	21.99402
362.151733	11.328557
404.176117	34.303722
404.184174	13.120158
419.09552	12.187413
450.188202	18.621929
521.207947	21.09306
521.225647	414.044708
522.226196	28.458879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221375
PEPMASS=303.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221375
SCANS=9892
39.023388	55.123272
59.049805	374.876343
65.039253	56.388634
69.034203	254.347717
77.039574	187.270828
79.054131	189.24881
81.071587	75.502335
82.065872	67.94355
91.054535	2870.008057
95.052582	47.188576
96.081169	215.175613
105.034706	53.013073
106.06366	72.557693
115.054459	556.026794
117.070732	240.487045
118.064598	132.06073
120.081764	14.578122
122.061607	52.013901
124.075218	78.409294
127.05484	112.294098
129.070877	467.598358
130.064804	93.9403
131.048462	125.875771
132.081116	765.3255
141.070206	94.670357
142.078003	263.036346
143.052429	23.540808
143.072296	82.304573
144.079941	209.911224
145.051178	27.491692
145.064377	82.638252
146.057968	97.447426
154.077866	54.290787
157.100449	80.477341
158.059479	117.85495
158.096939	178.710754
159.068771	49.161411
167.079803	146.191605
169.100082	56.091213
172.075729	89.299995
172.111633	68.006996
174.129044	103.235352
186.055603	236.189743
186.091843	244.881607
186.126266	128.745667
187.085571	27.905272
198.090561	51.632317
200.107224	105.686493
202.123657	54.267349
203.081268	170.764374
213.065536	43.988029
213.138901	40.318024
214.122787	223.892731
215.082306	171.722855
228.104309	49.376583
229.09613	395.685791
229.132965	47.036709
241.097366	92.714218
245.128418	3731.582031
257.128815	488.314728
273.1604	347.618439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221376
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICG-001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12
INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)
INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221376
SCANS=9893
69.043991	36.463871
71.0606	159.205078
72.045708	292.484406
83.060951	616.087341
84.045647	104.312805
91.054596	4351.402832
91.06636	72.909615
106.067955	53.534405
115.053947	330.520294
120.081993	98.28891
121.065437	71.419991
125.071884	162.203918
136.075134	148.750885
141.069946	20904.761719
141.078079	31.449579
141.08522	234.764084
141.093613	37.461884
141.098907	11.40399
142.092163	45.518871
142.211044	16.952475
142.2379	10.614661
163.08754	122.290703
168.082291	105.878334
189.101776	95.595627
199.121155	52.728699
205.098007	1117.524414
211.123276	130.872253
217.101944	65.22242
229.096909	63.826782
258.124969	21.216669
288.133789	28.22727
300.136749	40.816952
317.16391	532.406372
345.15274	53.131298
345.161713	99.810738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221377
PEPMASS=571.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ICG-001 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12
INCHI=InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)
INCHIAUX=HQWTUOLCGKIECB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221377
SCANS=9894
438.178497	152.813828
464.180328	13.891708
571.233154	1524.552734
572.210205	39.152924
573.256104	46.732605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221378
PEPMASS=421.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AS-35 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCc2cccn3c(=O)c(-c4n[nH]nn4)cnc23)ccc(C(C)=O)c1O
INCHI=InChI=1S/C21H20N6O4/c1-3-5-15-17(8-7-14(12(2)28)18(15)29)31-11-13-6-4-9-27-20(13)22-10-16(21(27)30)19-23-25-26-24-19/h4,6-10,29H,3,5,11H2,1-2H3,(H,23,24,25,26)
INCHIAUX=RVRGDCZGEKSIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221378
SCANS=9895
78.033447	391.457733
92.049438	585.001587
116.049301	132.546494
117.044456	298.184113
119.059906	33.548874
144.054657	171.821198
171.066284	246.672836
173.058807	146.582245
184.051254	153.656708
195.102234	84.536949
199.061188	849.744934
200.068924	1201.595337
863.795349	10.498808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221379
PEPMASS=638.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221379
SCANS=9896
51.023506	344.041199
74.134697	27.441799
77.018234	106.232254
77.03894	14037.932617
77.045807	290.816986
78.585388	64.777008
79.054466	479.094696
86.772308	112.213196
95.048706	677.096008
95.601585	17.761723
105.008118	86.799751
105.020126	172.146301
105.033714	221251.765625
105.045891	9486.517578
105.330307	607.057007
105.336685	720.974365
105.394516	96.349228
105.51709	32.285702
105.659286	64.860809
105.675056	23.841501
105.703674	17.195498
105.724915	38.312027
105.736092	32.012379
105.808334	22.513851
105.870911	108.671806
105.882988	21.192015
105.922745	31.569563
105.968338	34.593948
105.998734	20.809362
106.251656	28.529675
106.447311	10.990014
106.569649	82.91169
106.743858	44.791801
107.281204	17.173468
107.478897	33.62957
108.060425	18.68469
118.032768	410.690582
122.058113	671.102356
123.04274	85.124542
123.066658	524.062317
124.077705	183.466919
140.07045	5710.164062
141.081223	152.65303
146.027496	408.455658
154.012039	12.47244
154.032059	936.541809
156.048218	320.122711
164.050949	121.122162
165.036499	3101.900146
167.03595	89.031174
181.08432	71.429504
181.098495	300.407043
182.064087	316.35965
193.032074	10414.03125
193.048386	12.292029
195.024979	122.652763
197.092621	428.470642
208.075256	142.841141
222.057678	53.138416
226.089569	576.164124
232.042816	1544.912231
239.085648	157.946121
244.085098	112.443283
244.097107	4440.945312
244.120438	53.660065
245.108398	81.260246
249.070465	45.179592
250.052963	593.490356
258.05542	93.373291
267.080688	800.048828
268.084045	442.08728
286.091034	198.610153
301.117584	341.724274
325.08725	90.955826
372.11795	156.903214
389.116394	19912.792969
389.137299	91.452286
390.138641	106.025246
390.177673	64.630974
390.68454	25.352724
431.111908	145.953232
446.139282	519.460083
516.127808	80.644859
638.164856	1130.374268
638.361084	48.541149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221380
PEPMASS=660.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibenzothioline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1nc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)ccc1
INCHI=InChI=1S/C31H31N3O8S2/c1-20(43-30(39)22-10-5-3-6-11-22)28(37)32-16-26(35)41-18-24-14-9-15-25(34-24)19-42-27(36)17-33-29(38)21(2)44-31(40)23-12-7-4-8-13-23/h3-15,20-21H,16-19H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=ZMRSCEGEIMGQPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221380
SCANS=9897
105.033798	336.139893
134.02182	196.861877
140.016037	104.416641
144.041718	88.966766
160.035721	72.166573
162.052826	92.107796
165.997269	21.104643
204.14946	29.731462
219.074829	32.372902
233.021759	38.089352
273.08374	482.486328
289.061218	834.483582
334.128998	64.336716
386.129211	49.6703
394.095703	145.819214
395.099945	131.573242
408.111847	38.089352
409.083771	382.796326
411.097534	3441.80835
412.085907	50.023491
418.103363	553.369507
422.116547	227.848587
450.148163	49.678574
451.095612	135.738052
466.103882	115.540771
466.121399	59.19178
468.101074	114.54454
468.119415	1684.8302
468.152344	91.856789
470.100891	40.384308
478.106415	428.422852
494.105713	51.56736
510.144897	106.563492
522.127319	685.237366
554.109131	43.362484
589.131531	37.197872
629.132507	22.488472
656.68634	47.004139
659.646484	17.798502
660.099304	159.204758
660.117432	394.092865
660.14563	39665.660156
660.174622	439.996246
660.334717	26.037373
660.397034	48.032063
660.544617	18.925957
660.671509	24.717169
660.693115	31.073551
660.717346	16.126001
660.913696	59.72131
661.019836	38.017979
661.059143	26.958981
661.254639	54.049061
661.503418	24.853613
661.996338	42.375587
662.029602	67.403999
662.072754	40.619099
662.447327	12.995392
662.601196	33.871323
662.837769	35.79705
662.988647	32.609718
663.091919	16.98591
663.148499	389.44458
663.40155	29.414169
664.445984	21.710133
1098.560669	41.891735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221381
PEPMASS=474.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C#N)cc3)n2)CC1
INCHI=InChI=1S/C21H23N5O6S/c1-3-32-21(27)16-10-12-25(13-11-16)20-18(26(28)29)8-9-19(23-20)24(2)33(30,31)17-6-4-15(14-22)5-7-17/h4-9,16H,3,10-13H2,1-2H3
INCHIAUX=WEJAUOOBYLNCBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221381
SCANS=9898
55.055168	612.309875
69.032692	101.612709
81.027008	46.464077
81.044098	214.371399
82.065285	582.82373
83.049332	659.930969
87.044037	353.984467
92.034805	85.277786
93.044548	574.648438
96.04393	43.06741
97.065926	98.3423
99.007683	141.807465
102.033745	70.11235
105.045235	212.988266
107.062355	83.751137
109.039619	492.683044
109.076164	258.851105
110.071739	900.202454
112.075722	32.565826
119.049103	472.959198
120.046196	111.423943
120.055588	873.560486
121.077446	91.00753
122.059578	89.515144
122.071228	1443.971802
122.085533	44.945995
127.077713	79.585289
129.053848	216.498489
130.041626	143.581207
131.062607	80.774918
133.063385	283.829041
134.059296	196.031967
134.070663	301.996368
136.051315	98.054428
136.086243	345.709564
137.082123	1158.698975
137.092743	117.563515
139.008224	39.730553
146.070007	99.834686
147.067108	758.81842
147.078415	106.145554
148.08783	415.432312
149.081879	2590.448975
149.09787	40.620888
150.093918	99.227249
152.069138	1079.528198
158.081848	13.509551
160.07399	100.205521
160.087891	76.937531
161.081818	1462.733032
162.064865	136.571899
162.089325	2850.584473
163.062836	457.946655
163.071838	158.487976
165.073364	43.735912
165.082336	78.071487
165.996384	266.867188
173.081116	315.313934
173.094696	103.752045
174.099411	100.687302
175.061905	162.21402
175.071533	46.244312
176.068954	357.952087
176.075241	171.241165
176.081238	235.719696
176.119827	22.969837
179.093124	97.72393
180.06398	158.426315
187.096436	161.890442
188.081421	119.039452
188.119812	665.510254
189.113647	620.779236
190.08519	137.362
190.097107	137.889999
196.082397	77.911407
197.081406	191.166397
199.098282	1055.221069
200.081482	38.576183
201.077591	115.222794
201.11644	97.711082
202.095245	101.071426
204.114456	219.792099
215.093735	18.09087
216.097061	41.082909
217.108444	1607.980225
219.088913	166.742584
224.107574	123.41745
227.093338	145.721939
233.101624	307.252441
243.088837	317.615723
245.102112	2278.979248
245.113663	518.072571
246.596558	19.295761
247.121124	411.533691
249.13443	195.17807
250.108505	50.682987
250.118942	245.415314
261.093079	61.813641
262.105652	332.802582
262.138245	171.324173
262.157593	331.726624
263.149078	781.681274
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273.13443	4562.721191
277.142212	186.429825
289.127808	138.005005
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308.145691	81.111938
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318.06012	161.791931
326.065613	161.711288
340.098145	57.643517
343.034698	12.488972
346.04718	34.448589
346.060547	4098.292969
366.101746	115.469452
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375.169067	142.030579
382.098602	148.804245
384.112701	516.898743
400.108734	1146.854858
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428.102234	2107.561523
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440.138336	1678.712036
457.139771	186.008591
474.14209	713.567017
475.330261	60.701393
661.269104	11.896297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221382
PEPMASS=515.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL471897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LGGPZDRLTDGYSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221382
SCANS=9899
79.056328	115.223282
115.054222	11369.727539
134.070251	274.571289
149.095703	10506.524414
151.030579	17738.445312
151.955795	24.489313
223.051605	423.593262
229.062561	1107.620117
241.060944	1536.303589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221383
PEPMASS=505.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butixocort 21-propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CSC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C28H40O6S/c1-5-7-23(32)34-28(22(31)16-35-24(33)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3
INCHIAUX=CDKNUFNIFGPFSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221383
SCANS=9900
43.019356	102.041328
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55.019058	113.031403
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239.14502	132.685974
241.103119	115.968597
241.164337	45.386749
247.116272	184.176697
247.148224	90.791733
249.165497	438.741852
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251.178741	517.177673
251.187622	114.082253
253.1595	242.871445
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263.178192	132.811584
265.156372	117.842987
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269.189972	3645.567383
273.130188	115.228119
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279.171936	314.164734
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285.131989	380.01825
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296.17218	123.376823
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301.160645	279.172791
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325.162994	1266.244019
339.176727	55.123989
343.172913	3767.370605
361.183533	2928.908936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221384
PEPMASS=428.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
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INCHIAUX=APDGRKFNSUBDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221384
SCANS=9901
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911.312988	13.094103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221385
PEPMASS=273.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pilsicainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CC23CCCN2CCC3)c(C)ccc1
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INCHIAUX=BCQTVJKBTWGHCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221385
SCANS=9902
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221386
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221386
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286.891907	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221387
PEPMASS=366.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221387
SCANS=9904
41.038513	134.642776
56.050419	102.170616
68.050049	200.8414
125.03949	163.625778
149.065262	49.428982
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218.069366	94.373421
221.070099	161.799316
226.052917	230.518143
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229.108658	40.42551
230.085358	309.294769
233.034531	169.139236
236.028061	378.79895
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236.051804	2426.009033
240.068085	107.554611
241.075745	224.165131
246.102524	84.839455
247.044617	103.756622
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250.028488	156.854126
263.038361	1074.585205
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264.066345	78.754356
265.030853	85.943497
266.041962	863.453186
269.108734	1460.460205
272.081696	152.581451
277.009308	82.814644
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287.143188	318.904572
303.070923	76.65876
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305.085052	22581.822266
305.106262	246.019272
305.222839	18.701397
306.524841	19.701197
306.988403	15.56526
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309.041626	534.163635
311.038879	160.672913
320.059631	260.912292
328.084808	179.504288
338.071594	214.539902
348.090942	1411.438354
349.074158	1264.634277
349.087006	170.074524
366.107361	268.093292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221388
PEPMASS=394.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=179420-17-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
INCHIAUX=VPTONMHDLLMOOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221388
SCANS=9905
53.038792	76.880402
55.053707	41.882118
56.049713	97.558037
81.046013	272.977203
83.048988	781.075439
83.05278	57.530712
84.051262	41.905724
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102.045578	72.912064
103.052628	167.144302
104.050194	626.5448
105.069443	83.716225
115.05484	495.920715
116.049622	269.870483
116.063545	621.346985
117.057411	5150.527344
117.070526	488.744904
118.041916	98.049461
118.057159	119.572662
121.010971	362.493286
128.062622	2276.692627
129.05661	235.234756
129.069962	2600.313232
130.064224	409.313751
130.083084	193.550354
132.058075	76.46875
133.012268	157.970001
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137.040009	62.451374
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144.044586	73.853447
148.02179	4704.047363
156.068161	1110.43457
157.087509	160.668732
158.058563	111.083984
158.083481	4688.588379
161.041962	1414.786377
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162.037155	5319.713867
162.047256	222.088715
173.042191	71.834511
187.032547	29.687067
189.048248	3862.947754
203.062927	45.367729
250.069336	103.676781
262.066803	71.029297
266.086823	690.611755
267.094788	57.15081
278.099426	674.15332
279.094238	225.130463
280.103851	744.95636
281.102722	75.297523
291.095001	2102.843506
291.106537	109.800186
292.103088	2531.219238
303.091919	118.710289
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319.126862	30859.398438
319.148804	221.727295
319.328766	27.731709
320.153198	50.117634
321.10553	1149.012329
321.122772	510.761322
321.13089	126.293602
321.166931	25.106171
323.114136	141.13768
331.126556	531.500793
332.129181	124.31559
348.115601	109.43792
349.121674	81.550888
349.136993	8136.068848
349.155823	153.455872
350.13147	223.400421
351.13205	158.39119
351.152679	473.072113
364.14032	42.567406
376.147888	414.334473
393.268158	25.503736
393.863739	19.990467
394.084229	223.032822
394.104279	162.310913
394.131744	346.181549
394.158997	200116.765625
394.181946	14822.520508
394.281067	19.633968
394.311432	47.639015
394.330444	151.589691
394.73703	15.928377
394.748383	608.780823
395.00827	64.418427
395.040741	30.939062
395.114716	57.283222
395.316437	38.640835
395.353546	22.576937
395.391815	25.222944
395.587738	43.733112
395.679474	19.132799
395.750275	23.376083
395.789673	35.84943
395.879456	49.472267
395.998596	20.774548
396.36731	53.138157
396.643555	17.703644
396.703857	21.863895
396.714294	23.778948
396.798706	21.643158
396.819763	26.633167
397.502563	24.797783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221389
PEPMASS=492.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Grapiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221389
SCANS=9906
54.034096	38.601559
91.054192	303.591705
133.077042	28.955635
135.498215	13.098505
160.087799	243.097794
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174.102249	5384.514648
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210.114624	72.852264
265.157562	6836.991211
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266.182556	47.650055
278.16687	385.92395
279.160828	42.875908
295.059052	125.939423
295.104034	20.689013
295.113708	43.486885
295.131256	73.259926
295.167145	133.805389
295.192261	112753.171875
295.212402	4274.57373
295.34787	22.196877
295.425842	35.830593
295.560699	27.42091
295.578888	12.876949
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295.700134	257.866882
295.709076	26.672911
295.794098	16.164528
295.989288	35.494263
296.134888	51.485481
296.159851	45.553589
296.172424	10.945368
296.178131	18.09194
296.284027	19.606865
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296.349396	37.386265
296.359436	27.435713
296.38797	14.392451
296.412903	14.119713
296.50827	15.618279
296.531921	15.82482
296.551697	21.345091
296.581177	16.012325
296.609528	27.209969
296.636658	40.576099
296.719971	10.258592
296.88739	12.52986
296.90564	19.333471
296.923309	22.543247
296.99707	23.981604
297.049316	46.40411
297.071533	10.644439
297.186157	127.712868
297.249634	23.956274
297.329498	16.544285
297.431091	14.195698
297.618408	25.394354
297.879547	27.632355
297.927643	18.562101
297.942688	11.047497
305.137787	62.089035
319.2341	47.968143
320.867828	39.56464
320.932526	29.215509
321.170929	38577.957031
321.192017	307.561188
321.328125	24.433535
322.063385	22.53208
322.092621	17.708481
322.197021	46.186546
322.332764	27.568502
322.456848	35.831207
322.531586	22.049299
323.205933	17.320181
323.216858	11.870264
323.239807	12.576973
323.561188	15.524615
323.801392	11.189601
492.204865	1075.82605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221390
PEPMASS=317.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butalamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
INCHIAUX=VYWQZAARVNRSTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221390
SCANS=9907
37.009178	54.446934
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44.049885	2602.558594
50.015419	162.021393
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51.031345	34.187405
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74.096199	213.870361
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77.038811	28816.712891
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87.055244	5560.935059
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100.112671	2919.640137
105.045105	1123.638306
113.070999	82.95726
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116.05072	71.477097
117.04438	1321.204468
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130.159393	709.472656
143.118103	5828.28418
144.045105	234.70578
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146.033539	81.26722
156.174622	3406.849365
156.184845	101.004585
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160.090454	89.619003
171.056229	139.245056
188.082397	23742.65625
188.093231	97.524818
188.098953	112.391739
189.203369	33.680683
189.343597	18.46686
199.180557	7199.22998
199.196793	77.43438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221392
PEPMASS=332.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nizatidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
INCHIAUX=SGXXNSQHWDMGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221392
SCANS=9909
42.03458	553.235352
44.049896	331.771729
55.041904	122.738098
56.049961	3703.654053
57.055943	123.670303
58.065338	16266.8125
58.072266	112.189156
58.7738	19.381407
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69.044456	69.711472
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99.092178	534.679443
100.021553	432.039886
102.967987	163.228348
103.031487	103.140923
110.004906	215.656311
111.013588	2147.370605
113.007797	80.756927
113.02961	1927.292236
126.001671	54.868824
127.043465	72.822876
131.064072	5858.952637
131.075241	56.95105
133.05957	175.63504
138.037125	180.063553
139.032394	1168.90625
141.048645	68.823418
142.987564	189.908615
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154.055801	1880.914917
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168.062729	57.774731
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187.033783	289.766449
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216.062241	56.475079
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232.093781	280.642883
243.085098	509.979889
258.070801	114.365555
271.104401	1427.533325
286.127808	284.786713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221393
PEPMASS=556.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OICR-9429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1
INCHI=InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
INCHIAUX=DJOVLOYCGXNVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221393
SCANS=9910
44.049763	401.384583
70.065483	338.745239
86.059715	419.021881
122.01992	85.762238
190.01091	1569.839111
208.100586	1423.005981
210.115372	975.107361
222.115341	1832.031494
235.121109	130.664352
236.131729	723.495911
265.156281	489.962128
276.147156	111.886147
279.17215	185.310669
280.180389	2351.069092
367.248352	3648.419434
399.119507	2272.353271
411.119965	1461.422485
412.125305	2029.993408
425.134918	587.110046
426.143951	1391.246826
439.150757	76.24575
448.171722	270.320251
454.161102	752.41449
469.183777	1231.270508
481.187958	73.598404
557.258728	149.741104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221394
PEPMASS=318.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221394
SCANS=9911
65.038963	228.807846
77.038872	1508.974609
91.054443	3357.760986
91.669868	28.076815
93.070686	574.844971
95.045792	42.000469
107.048767	263.210724
109.065964	387.393646
115.054848	240.614288
117.070168	192.672302
119.048599	180.518677
121.064842	18790.777344
121.905067	38.326756
122.078804	93.961006
134.071854	357.846954
149.0961	5399.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221395
PEPMASS=280.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-10-Hydroxynortriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221395
SCANS=9912
41.039543	266.840637
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115.054596	10443.886719
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117.07048	1205.381104
127.054695	1232.130005
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152.061874	2566.010986
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165.069901	1641.002686
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178.077774	3732.623291
189.069901	1299.304321
189.077179	176.545319
190.0896	110.507065
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202.078247	3148.126465
203.085999	5150.668945
205.100769	8553.973633
207.080917	243.32254
215.085541	28591.65625
215.102249	389.290649
215.207138	24.676464
215.964752	38.229675
216.05098	19.740389
216.093323	47786.644531
216.111862	193.207855
216.123367	12.956186
216.926895	53.001446
216.94838	11.780993
216.985382	18.080387
217.076477	24.78479
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219.116898	737.837524
219.122238	81.893181
228.094604	987.894775
229.101593	6686.873535
229.111725	209.777924
231.117172	20311.455078
231.137238	150.909302
231.546402	31.671667
232.239334	31.192013
233.130371	294.869263
262.158844	2981.663086
262.168427	59.000938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221396
PEPMASS=355.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHENOL RED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
INCHI=InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
INCHIAUX=BELBBZDIHDAJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221396
SCANS=9913
55.018772	335.077026
77.039146	253.709259
81.033585	542.607666
93.036446	146.406311
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107.047363	37.556923
109.009842	85.047287
109.029282	983.945557
115.054039	2218.232666
121.028122	816.788086
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141.069809	4914.039551
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153.00058	1510.747803
168.058151	169.905426
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179.04834	148.005234
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197.060516	2204.546631
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215.086517	98.556923
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226.08075	199.285446
231.081757	257.022797
244.088013	154.992981
245.095947	578.927185
247.056198	128.374786
255.078781	490.626923
257.03302	47.402809
257.097382	1234.360352
257.107117	134.684753
261.021423	11925.387695
261.033051	231.456146
263.052063	247.306442
271.077362	379.823059
273.090881	3085.521973
273.11264	116.647987
274.046387	99.726807
291.047028	232.894958
355.062897	2508.25293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221397
PEPMASS=449.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMD 57445 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N2CC(CN3CCC(O)(c4cc5c(cc4)OCO5)CC3)OC2=O)cc1
INCHI=InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3
INCHIAUX=NINYZUDVKTUKIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221397
SCANS=9914
49.493629	11.0
62.946133	11.0
63.450554	11.0
100.947044	11.0
105.523491	11.0
147.045181	429.0
150.091095	145.0
161.664215	11.0
281.327332	11.0
290.558716	11.0
293.069977	11.0
299.634583	11.0
306.733856	11.0
399.613159	11.0
428.187592	63.0
513.255615	86.0
533.672363	11.0
691.460083	11.0
729.332947	11.0
849.193115	20.0
907.613525	13.0
1002.663818	11.0
1021.129272	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221398
PEPMASS=438.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefetrizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12
INCHI=InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)
INCHIAUX=UQWYUAURRDNBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221398
SCANS=9915
66.035873	103.308075
68.050514	612.144531
72.99807	504.392822
80.050415	281.06781
82.050751	195.223328
85.01075	82.787636
93.045769	112.14357
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107.060471	1323.86145
108.06839	2927.001221
112.02198	640.059814
112.03965	836.490234
114.037735	261.747742
124.021698	2258.825439
124.03891	244.603195
125.005287	485.046844
134.00621	224.066803
139.032745	1876.606323
140.016632	1623.977295
141.048462	2138.688721
152.016113	6819.926758
152.059052	104.374878
154.011948	107.490532
156.01207	724.788635
158.026932	1362.736328
167.027313	842.445557
168.012909	199.319046
182.026886	84.018944
185.038055	2978.436523
247.036041	80.508476
263.03009	821.562256
291.026672	118.634094
309.034302	200.52742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221399
PEPMASS=417.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halopemide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
INCHIAUX=NBHPRWLFLUBAIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221399
SCANS=9916
55.054443	1031.085205
56.049648	2164.657715
58.065434	214.901047
65.039726	71.44944
67.053841	722.307983
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74.01548	138.296356
75.023056	607.016174
76.026909	88.417458
81.069199	135.436844
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84.080956	7006.687988
84.09021	165.906555
95.028984	6142.527832
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110.096504	746.426331
113.039894	1184.253418
114.004669	25.654573
122.955429	47.460133
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123.006744	105.178787
123.011719	109.213226
123.024239	136717.671875
123.037056	7163.606445
123.122284	34.691753
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123.318222	11.442051
123.346001	344.024048
123.352844	366.214844
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124.011673	59.222118
124.052185	82.366982
124.220879	17.759314
124.242912	12.47491
124.58387	25.46813
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165.944717	27.461565
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166.054047	56.142361
166.066681	118427.78125
166.082611	1820.439087
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166.447922	92.481415
166.671585	38.185982
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166.783936	10.979029
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166.847733	22.56497
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169.015152	200.095505
171.056122	209.916382
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186.080215	67.461296
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221.047394	196.911957
223.044632	63.642403
235.063797	1430.58374
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247.122284	142.267014
249.142441	187.114578
252.090073	10529.539062
252.101654	29.770397
252.108765	113.229942
278.103821	2074.179688
417.149017	3376.328857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221402
PEPMASS=384.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC323 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C17H22FN3O4S/c1-26-11-16(22)19-9-13-10-21(17(23)25-13)12-2-3-15(14(18)8-12)20-4-6-24-7-5-20/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,22)
INCHIAUX=UWOSBTBFQCNRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221402
SCANS=9919
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322.136688	112.287163
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340.150635	415.717926
384.122833	22.800821
384.138855	4428.98291
384.179871	90.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221403
PEPMASS=345.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhodamine 123 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2
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INCHIAUX=FCGVBHISQBBIQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221403
SCANS=9920
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347.104645	15.100909
347.321442	28.28241
347.394409	12.462617
347.575928	13.410731
347.660034	21.604719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221404
PEPMASS=516.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-384 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1
INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221404
SCANS=9921
74.389206	11.0
207.151184	11.0
210.646988	11.0
361.522064	11.0
388.018951	11.0
417.003662	11.0
491.090668	11.0
582.32196	11.0
593.273254	11.0
628.249939	11.0
673.130432	11.0
793.158264	11.0
1047.597412	11.0
1244.018433	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221405
PEPMASS=494.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1
INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221405
SCANS=9922
39.551224	35.325638
42.033989	118.02533
44.013657	20.789238
44.050755	52.84338
56.048534	45.572308
58.065418	529.730347
67.054604	100.272202
68.04895	124.112381
69.033775	590.912109
70.06588	66.73436
79.054932	53.669708
84.080605	2069.377686
86.060547	133.911697
91.053947	206.006653
108.080368	68.105354
110.061287	59.839119
110.095932	859.533508
119.085579	42.671684
133.100586	467.823914
135.117722	111.039818
146.021729	213.972809
150.127884	390.603149
151.111084	144.253418
161.09494	90.976479
163.047134	78.29953
173.032425	32.236435
175.048355	50.406422
176.104248	87.339287
178.12236	921.68335
187.047577	110.331543
189.063461	9057.902344
189.073334	269.632538
189.099197	50.632317
189.919098	30.818554
190.059372	117.118401
190.158539	64.503098
215.079254	7136.470703
215.101913	65.303993
216.075775	72.419334
218.154114	1632.486694
232.106079	3009.812256
235.18042	1269.301392
249.151306	1009.139038
263.176514	58.992397
272.027527	58.548885
272.120575	81.433456
272.137177	56670.371094
272.15799	430.990875
272.618103	28.559763
272.628296	43.064888
273.011749	25.000198
273.065521	15.946337
273.269531	13.238025
274.138306	92.661705
306.212708	60.633354
307.215424	73.237053
384.056702	45.470364
426.268738	283.094757
446.272827	971.28418
449.253815	638.792175
474.267181	1496.366333
474.314209	83.417206
494.249634	150.137329
494.273712	19741.847656
494.301056	153.752396
494.308167	52.929787
495.299347	131.856735
496.389709	33.867199
497.025391	13.378043
498.946045	13.5485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221406
PEPMASS=518.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221406
SCANS=9923
159.092422	32.318733
428.247925	167.763672
428.260803	21.507765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221407
PEPMASS=496.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221407
SCANS=9924
21.845844	11.0
63.530647	11.0
65.525238	134.0
70.06498	220.0
73.880737	11.0
84.081039	2111.474854
84.088707	104.0
84.15641	11.0
130.994858	139.0
131.061386	119.0
133.04306	158.0
135.061523	102.0
136.955444	90.0
145.075119	91.0
147.060944	230.0
157.078247	56.0
159.091705	5081.035156
159.102341	154.0
159.691269	21.0
159.836182	11.0
160.307129	59.0
161.075653	124.0
175.090225	377.0
190.136307	297.0
190.821854	11.0
197.651001	11.0
201.137314	85.0
202.13298	3129.757568
202.161026	64.0
203.142548	77.0
203.236572	32.0
226.168121	11.0
288.199585	108.0
288.207581	81.0
290.976532	11.0
339.228821	11.0
367.570465	97.0
406.261749	214.0
473.350098	11.0
607.775452	11.0
624.382202	11.0
653.729248	11.0
694.304382	11.0
740.112183	11.0
740.98407	11.0
1034.381592	11.0
1110.59668	11.0
1149.68811	11.0
1203.689941	11.0
1270.705811	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221408
PEPMASS=328.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiphenamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=WHLUQAYNVOGZST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221408
SCANS=9925
44.050255	153.01593
46.065502	173.027969
58.065414	389.824799
61.011051	2584.524658
65.038872	39.839466
72.080315	421.443878
74.096695	3491.445801
74.105232	138.225677
75.09391	101.08567
86.096405	347.593475
100.11264	417.737701
100.122887	14.652408
106.068085	78.867241
115.054848	50.158844
121.010391	81.704025
128.061768	463.889984
132.084106	151.966843
134.099609	2294.457031
141.069458	707.314941
149.040894	94.218323
151.053909	996.663574
152.062103	17383.982422
152.077896	191.81839
152.832367	13.04058
165.069656	13492.960938
165.084457	112.477379
166.048035	50.011906
166.087234	125.830582
166.099701	73.39238
166.897461	24.602968
166.931686	11.341974
167.014664	18.775278
167.041641	49.278164
167.052017	33.018562
167.065536	36.866959
167.071167	144.617798
167.085785	106577.195312
167.101379	1311.636719
167.177078	24.267036
167.187241	20.405684
167.194946	26.140627
167.209702	10.212007
167.460464	76.037506
167.46817	78.073212
167.782913	25.57086
167.809189	13.549193
167.836792	12.175745
167.869431	10.404527
167.889862	13.109577
167.945862	59.47263
167.968918	23.30224
167.986862	17.913454
167.996643	29.028894
168.036087	41.387016
168.054962	25.321392
168.073929	31.649529
168.17598	21.278845
168.221085	29.440947
168.276352	46.606384
168.388702	21.257755
168.417969	15.16873
168.586411	24.88345
168.62973	22.632893
168.861496	54.15313
169.064102	104.42804
169.316772	11.032697
195.080704	2628.723145
255.085114	595.53302
255.094223	57.854042
328.168091	178.260254
328.174744	173.273438
329.177582	142.572327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221409
PEPMASS=354.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC 19220 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
INCHI=InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=KNURFLJTOUGOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221409
SCANS=9926
79.021507	26.734671
96.996468	23.38987
165.072189	43.267235
167.087448	57.357876
354.059448	36.397739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221410
PEPMASS=332.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC 19220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
INCHI=InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=KNURFLJTOUGOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221410
SCANS=9927
43.018581	617.705139
59.024384	157.292374
77.038918	265.832947
79.021507	72.067177
91.054382	531.807129
95.011597	62.355801
101.034744	501.668518
110.999176	142.285583
116.0354	33.590172
126.011398	89.810577
126.994881	163.648788
138.011551	350.043762
151.002777	46.152851
151.055954	58.734634
152.060898	513.629883
154.006088	57.418205
165.069641	64.167786
166.005981	491.4935
166.066025	127.449921
167.072678	296.813721
167.086639	140.521713
168.000061	20.367512
168.057449	122.245705
169.089828	113.078568
177.056717	417.25177
179.073273	1150.828125
180.057358	170.825409
181.065277	986.501221
190.041611	69.474243
195.066635	407.376831
196.075775	3309.390625
197.083176	3480.543945
202.041626	118.116196
204.057083	105.787582
214.04213	2676.390381
222.055191	1264.145264
223.06398	1506.459961
230.036194	343.652557
232.052383	4574.385254
258.030151	598.306458
260.030304	51.568821
273.041412	85.241478
290.068817	49.742119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221412
PEPMASS=456.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221412
SCANS=9929
47.213413	11.0
77.038994	75.0
79.055023	87.0
81.070213	151.0
103.055107	231.0
106.16983	25.0
107.045517	130.0
111.080269	119.0
116.33876	11.0
118.038971	121.0
133.06485	1011.0
137.051041	99.0
138.073395	110.0
142.06601	62.0
148.056519	137.0
156.068146	117.0
161.041763	28.0
161.059769	3499.534668
161.839996	12.0
161.971909	12.0
162.986923	47.0
163.293854	11.0
164.085571	90.0
177.084564	73.0
187.016052	102.0
187.119156	92.0
192.108414	99.0
193.124191	113.0
195.091354	75.0
197.070709	24.0
234.116333	67.0
251.008972	33.0
279.105713	89.0
284.35965	11.0
316.023499	11.0
323.070404	86.0
440.626526	11.0
457.197723	73.0
596.184204	20.0
768.529053	11.0
976.262756	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221413
PEPMASS=494.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221413
SCANS=9930
38.964062	194.28241
265.158569	46.675808
295.190796	400.746155
321.180145	57.559059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221414
PEPMASS=513.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101619-11-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
INCHI=InChI=1S/C32H36N2O4/c1-37-30-24-25(16-17-29(30)35)10-8-9-15-31(36)33-20-23-34-21-18-28(19-22-34)38-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,24,28,32,35H,18-23H2,1H3,(H,33,36)
INCHIAUX=JQBGXQUXDFQQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221414
SCANS=9931
110.060722	65.117386
115.054947	558.422546
122.06002	593.030701
137.059891	298.398865
141.071854	74.173653
143.049347	469.415131
151.053497	139.779221
152.061829	2246.575928
160.053101	248.352356
165.069046	1656.407227
165.077942	48.190544
167.051514	35.970264
167.072617	90.590286
167.085205	29656.421875
167.0961	332.604645
167.105469	53.962379
167.995544	14.974847
168.10141	12.529405
168.345856	13.926635
171.044388	170.20433
175.07428	151.695175
175.078232	142.049591
188.046524	233.736542
202.086594	44.295395
203.069641	882.971375
246.112457	2417.204346
247.109253	121.214493
327.170074	60.527122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221415
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epsiprantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
INCHI=InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
INCHIAUX=LGUDKOQUWIHXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221415
SCANS=9932
39.023346	204.538788
41.039143	250.553268
44.015396	91.765091
44.049934	149.797012
53.038414	67.940453
55.054604	10486.173828
55.060467	128.567719
55.727619	36.000366
72.043678	30.558031
81.070854	55.50803
83.070465	24.550653
83.08548	10314.749023
83.092819	43.040508
83.803299	28.574366
85.075256	98.703972
91.053772	834.032104
95.08522	43.560764
99.05397	61.963039
105.069008	105.463081
115.053162	28.897989
117.070091	548.256897
118.064568	57.794373
128.063171	226.560089
129.069168	285.907104
131.08551	1106.505615
132.083832	40.249378
143.084595	322.513885
146.096359	4643.625977
152.061356	32.313499
155.085281	64.070541
158.094116	81.492744
159.102509	144.332687
160.112289	1753.22644
167.08519	225.011536
170.098022	85.49028
172.112701	158.418289
188.107193	1816.988403
189.138718	795.900024
199.123337	192.922531
200.10939	85.168037
217.134018	9401.541992
217.149307	125.993492
270.186096	587.714905
299.211243	79.686699
327.206848	223.598175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221416
PEPMASS=457.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1292263 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1
INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221416
SCANS=9933
38.015903	145.525757
39.024181	343.14563
41.013626	74.568748
41.039349	1334.243286
42.034599	219.479935
43.054783	2536.169189
44.050278	459.686462
53.039646	467.665894
54.03463	235.956497
55.029495	370.437805
55.054848	818.128357
56.013824	132.286514
56.050236	380.815674
57.053013	78.328972
65.039352	195.614899
66.046989	150.533722
67.054604	357.06662
68.049812	471.104095
68.87989	66.292847
68.973022	61.541058
68.984428	86.2491
68.999939	132.084152
69.008797	116629.578125
69.018661	2205.458008
69.04586	85.592308
69.05703	96.744568
69.070107	1316.385498
69.076149	140.839157
69.249649	287.799927
69.254875	250.7612
70.005127	774.960449
70.065582	581.840454
70.073822	180.502274
71.085686	165.179367
77.038406	354.015808
78.034012	101.976433
78.984863	347.941284
79.054131	3506.609375
80.049614	108.446899
81.032883	122.030907
81.070259	4305.274902
82.028969	182.555374
82.0653	2163.709473
95.049355	1069.602661
96.043968	216.224777
96.081375	1546.03479
97.089638	154.969513
98.035629	213.92128
98.096619	37925.097656
98.107285	326.206848
105.032768	171.263718
106.064476	172.40831
108.079865	83.808792
111.055344	29858.853516
111.066269	198.798874
115.055481	267.198151
123.091896	955.172546
124.076805	812.322815
126.045273	421.452759
126.092346	159.635635
128.060364	66.141617
139.08783	527.589539
140.081619	546.09137
140.088165	149.18277
140.143875	682.027588
143.049332	1344.868652
143.071075	146.704727
144.056442	610.110291
153.055984	630.565613
154.098572	171.243652
155.073074	263.197296
158.059616	917.761047
166.097687	19377.191406
166.110397	105.136993
166.13205	72.269844
168.081085	161.330566
169.051483	159.764908
170.05957	397.831482
171.067932	7988.375977
171.082504	175.004456
172.090149	70.060089
183.070007	70.595253
193.03186	74.654724
195.070175	148.444092
196.069931	67.905083
196.114975	72.636467
197.084274	400.865723
205.031586	728.68396
208.144745	12229.664062
209.081711	98.082054
220.043396	358.314819
224.104782	101.676781
232.042252	3012.958252
248.037399	146.975708
250.05368	12494.027344
250.07074	94.124718
251.131577	324.720581
252.048737	313.653656
252.096191	64.242043
260.048706	286.013123
260.075928	81.549446
261.083099	143.97522
262.053741	2660.325928
274.055756	402.463684
274.089142	96.500473
275.056793	124.697456
276.067017	538.552979
287.060913	85.062012
288.06839	423.08548
289.067535	220.043228
294.136139	438.857361
300.069733	82.4412
301.076324	177.847992
302.083282	308.346619
302.12204	248.701797
303.088226	165.367111
330.11499	1981.504272
345.125885	403.524109
372.134796	236.907303
373.122406	8804.588867
373.144745	116.039452
457.191711	1638.715332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221417
PEPMASS=538.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSQ4Y6W7VA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCc2cc(OC)ccc2)N(C)C1
INCHI=InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3
INCHIAUX=ZVCROHONSVCKKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221417
SCANS=9934
42.034409	2758.724609
45.03437	74.643158
55.054764	4007.542236
57.070129	10892.666016
67.042519	5286.781738
67.054626	18091.691406
70.065788	49434.804688
71.085754	5019.573242
74.060326	8850.527344
79.054909	6697.47998
81.070091	6984.830078
82.040169	193.636398
82.06588	177646.921875
84.081375	88167.03125
85.077087	293.118011
94.065117	2875.889404
95.073334	6332.397461
97.089279	539.488037
100.076485	3470.771973
103.054474	722.516541
103.158714	70.019188
109.153557	120.199158
110.097122	81562.414062
123.080658	560.587585
135.08078	26833.814453
136.21022	27.710579
159.080414	7274.98291
174.108414	52.324684
195.075333	123.150925
199.112305	949.816711
213.127625	829.623474
214.123428	393.401428
298.181152	3480.166016
307.170166	1232.088501
310.274048	23570.919922
338.21167	43229.039062
538.390259	103934.179688
541.39209	38.07729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221418
PEPMASS=389.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eszopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1
INCHI=InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
INCHIAUX=GBBSUAFBMRNDJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221418
SCANS=9935
76.018654	775.981079
111.99482	21106.949219
113.991898	2369.529541
129.046692	78.606316
129.684784	149.894745
130.005539	6868.560547
132.001694	884.208435
139.005783	20813.261719
139.019562	121.134735
139.424332	26.202105
141.002701	1624.869507
143.082413	702.997925
156.055206	64.549469
157.014862	341.793915
181.052643	560.772644
217.027542	20737.568359
219.025146	2035.867065
245.023071	40636.589844
246.689163	58.776844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221419
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221419
SCANS=9936
70.064781	128.837311
148.057083	108.287849
172.055634	298.554016
182.004166	71.055717
186.057663	106.699638
193.076614	93.806618
194.00592	158.630203
200.054077	422.468719
201.08316	143.838501
207.012589	72.325394
218.074478	119.681465
224.014771	116.012512
227.063278	149.369797
235.041611	86.150177
236.050232	1016.424622
240.074188	200.343567
249.101852	79.987488
258.018616	87.137665
263.04071	224.381104
264.046753	3189.875244
264.062927	93.506256
269.111481	592.259766
291.032959	55.643925
303.068695	73.125153
305.085632	9627.651367
305.110474	66.037544
310.04599	126.767868
320.061157	139.738388
328.089325	85.075089
348.091583	848.460999
348.100983	187.836105
349.071899	413.402527
350.089783	173.825989
366.099396	109.638268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221420
PEPMASS=394.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=179420-17-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
INCHIAUX=VPTONMHDLLMOOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221420
SCANS=9937
56.049896	146.929733
83.049194	202.539963
89.038635	97.815514
98.058685	95.444153
104.050064	128.928757
115.054718	107.50563
116.049797	91.553665
116.063545	258.744781
117.05703	2404.124756
128.061584	800.802795
129.069992	2572.050781
131.086517	176.000656
133.008087	65.141426
135.024857	586.175476
141.070175	105.11676
142.078842	190.255753
147.025131	386.63443
148.021393	2087.23877
150.036423	147.425461
156.068237	455.790802
156.081635	87.20929
157.078278	579.726562
158.083832	2279.450928
159.077988	82.149452
161.04187	741.377136
162.036667	2427.791016
170.081314	113.721123
173.040878	109.823799
189.048737	1970.899536
191.045807	66.055313
266.088043	198.969284
278.106506	104.012779
279.09256	172.562653
280.103912	468.306458
282.105194	95.578728
291.095245	1144.118042
303.095032	152.073212
305.103912	50.003464
305.112396	401.650299
319.126801	15192.021484
320.035522	18.659409
320.12149	440.85907
321.104675	337.06546
321.117065	89.611847
321.12735	398.6922
322.108459	158.848358
323.107513	140.011734
324.110687	117.448898
331.123993	509.884094
349.137817	3916.038574
393.639954	25.746214
394.053955	52.410645
394.085693	20.388346
394.159454	107571.242188
394.18396	3390.469727
394.305847	25.944653
394.329651	37.237473
394.478638	34.739105
394.746796	247.059082
395.108795	42.091507
395.218292	14.775772
395.480652	41.038567
395.517456	90.611641
395.700867	45.688259
395.735657	24.485258
395.807404	11.792334
396.285828	40.387409
396.725098	27.050137
397.15213	63.071125
397.348114	26.149939
397.453918	36.482483
654.2854	23.790419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221421
PEPMASS=438.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefetrizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncn[nH]3)CSC12
INCHI=InChI=1S/C16H15N5O4S3/c22-10(4-9-2-1-3-26-9)19-11-13(23)21-12(15(24)25)8(5-27-14(11)21)6-28-16-17-7-18-20-16/h1-3,7,11,14H,4-6H2,(H,19,22)(H,24,25)(H,17,18,20)
INCHIAUX=UQWYUAURRDNBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221421
SCANS=9938
68.049637	285.567688
72.997566	87.148567
95.060089	77.229103
97.010971	755.8255
108.069206	488.776154
112.020439	227.541428
112.040977	50.613018
124.021523	770.991028
139.031799	243.157593
140.018463	203.737488
141.046616	251.482574
152.016602	863.538208
156.010925	235.13681
158.028107	348.072632
167.027328	139.485809
179.026672	101.993469
185.036957	472.259247
247.037506	85.456413
263.028473	214.517563
437.213593	37.705997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221422
PEPMASS=345.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhodamine 123 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2
INCHI=InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
INCHIAUX=FCGVBHISQBBIQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221422
SCANS=9939
189.069946	58.455746
246.094269	21.789692
249.911774	24.123873
257.082214	65.205566
268.075287	52.218761
270.09079	381.993317
285.102234	1718.994995
285.119629	47.313072
286.087128	107.97509
296.064087	32.77375
316.115723	48.164219
328.100677	43.42131
331.106781	37.960007
344.793152	16.717821
344.999725	21.158628
345.08429	68.76915
345.091431	42.343998
345.102173	61.768421
345.123871	77757.398438
345.145416	1507.681519
345.242493	34.921844
345.381012	11.164826
345.411774	17.257799
345.663208	37.951118
345.674255	108.692825
345.767334	33.081169
345.986115	47.149506
346.049072	16.533678
346.106567	267.960419
346.109833	386.997284
346.250702	12.016143
346.382233	12.243568
346.506104	43.116909
346.535339	28.474552
346.746094	16.009501
346.766388	46.393478
346.822174	51.852764
346.937836	19.573082
347.033661	19.70797
347.112732	41.921844
347.180695	13.725408
347.307098	23.224348
347.420685	33.99905
347.460083	25.754471
347.902618	17.33235
348.528961	13.219142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221423
PEPMASS=492.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Grapiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221423
SCANS=9940
91.053467	144.821274
174.101608	1611.751221
250.134628	88.031891
265.157349	3470.279541
265.179565	24.927795
266.173981	151.485199
278.165222	135.943542
279.171021	88.494255
294.876221	44.555023
295.174683	87.448181
295.192261	67068.664062
295.212341	1230.223145
295.49231	10.294054
295.691406	48.651695
296.045074	20.883398
296.160767	10.925625
296.181915	157.270325
296.312988	19.1471
296.396484	37.656963
296.413666	17.762259
296.587738	21.779861
296.642609	30.497911
296.767975	25.910561
296.873505	14.109713
296.887054	12.384775
296.918671	22.575521
297.87384	23.175817
321.170746	20478.324219
321.186768	58.257145
321.194977	63.142483
321.294403	24.898663
321.333801	33.585316
322.189789	65.908501
322.200226	40.245178
322.642792	11.4999
323.180756	146.440262
323.461975	27.794891
492.207275	645.329346
492.246674	39.652275
493.216949	157.070328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221424
PEPMASS=317.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butalamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
INCHIAUX=VYWQZAARVNRSTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221424
SCANS=9941
39.023212	275.617035
44.049603	955.585999
57.069942	1598.171997
59.064148	104.015953
72.080727	963.954529
77.038383	13556.507812
77.044792	83.693771
78.04612	138.045822
87.055084	2214.099609
100.111778	1452.457642
114.127419	858.56543
143.11731	3170.473145
145.039719	13665.53418
145.078903	68.35257
156.174667	2398.794922
188.081833	11005.706055
199.180679	3049.256836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221425
PEPMASS=496.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221425
SCANS=9942
58.064503	78.449089
84.080605	3247.936279
131.060669	132.101791
135.055908	88.633026
135.060852	839.188049
147.060379	189.076309
157.075958	449.244812
159.091354	8795.055664
159.099365	218.255829
161.077042	361.98996
175.092499	147.562561
190.134323	356.552185
202.13414	4556.743652
217.139893	100.871063
406.263275	430.97702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221426
PEPMASS=328.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiphenamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=WHLUQAYNVOGZST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221426
SCANS=9943
43.964706	38.377235
44.050869	42.315243
58.065502	99.887535
61.010891	1534.411865
65.039673	94.233826
72.081612	149.478363
74.096558	1960.209351
86.096779	145.677078
89.039024	93.623283
100.112007	403.74649
106.068428	63.621742
115.054657	102.468788
128.060669	270.9104
134.099884	1455.930786
141.06955	444.716919
151.054626	521.706177
152.062363	9805.293945
152.072418	231.762436
152.080795	104.583328
165.069611	8119.685547
165.081543	171.828339
165.096069	98.27816
167.043427	43.921398
167.085648	59144.515625
167.100891	414.883057
167.461121	48.118721
167.975723	16.366764
167.987198	17.374172
168.009583	19.374352
168.029999	28.065876
168.05925	37.980198
168.074524	12.712642
168.195114	14.235997
168.282562	25.314299
168.334625	22.221502
168.392593	17.891582
168.546677	14.041419
169.065933	34.85817
195.080399	1433.37854
255.083725	311.689606
328.174103	286.932983
329.179779	57.281639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221427
PEPMASS=457.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1292263 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1
INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221427
SCANS=9944
39.023716	171.041199
41.038628	1085.765137
42.033741	132.836533
43.054474	2702.322754
44.049477	99.813148
53.038776	385.808563
55.029819	241.809296
55.054073	644.029602
56.049339	224.054337
67.0541	558.381714
68.050156	99.806343
68.951904	124.076782
68.988548	39.371311
69.00843	72142.867188
69.018158	1419.032715
69.056992	228.836243
69.069443	942.741882
69.095558	18.832115
69.539726	34.080376
69.560631	31.233057
69.672615	28.467939
69.696442	69.898338
69.968193	15.043392
69.98922	21.535233
70.005157	244.47316
70.064964	563.640198
70.349274	10.00582
70.401085	18.56378
77.038841	350.252472
78.984909	81.308754
79.054047	2338.605957
81.069725	3060.375488
82.029045	209.694336
82.065041	891.933289
83.03437	62.977787
95.048042	589.002502
96.080559	784.998352
98.033127	154.337463
98.096085	22129.771484
98.788963	10.441778
99.106667	38.134232
105.03212	275.759277
106.063828	168.405777
111.055305	11525.714844
111.066154	110.640205
112.052658	88.880386
115.055115	183.861481
123.09285	691.618835
124.075134	371.286682
126.046913	82.548019
126.090904	114.379593
139.086823	103.906052
140.082581	364.952728
140.142914	156.646057
141.070404	148.212234
143.050735	682.471008
153.059265	564.507874
158.059921	774.922913
166.097778	8724.364258
166.109665	125.320465
171.068054	4443.081055
171.083542	113.876717
205.030792	636.064331
208.144623	4676.383301
208.159515	44.939766
209.078476	94.255363
209.084259	75.753181
209.14122	200.30365
209.292511	22.867859
210.089264	77.593674
220.042374	217.514618
232.042999	1364.353271
250.054199	5047.587891
261.069397	46.048561
262.052917	1122.130493
274.053925	126.097618
274.059113	88.375694
276.069275	307.277435
288.06842	266.077942
295.140808	55.214092
302.122375	87.688766
306.062531	75.829903
330.115753	899.991577
345.124939	108.409241
372.141022	166.207764
373.122467	3177.166016
457.188965	844.040039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221429
PEPMASS=332.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nizatidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
INCHIAUX=SGXXNSQHWDMGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221429
SCANS=9946
42.034061	365.688293
44.049629	460.845245
44.979546	40.306858
54.034386	147.505386
56.049507	4117.660645
56.057514	69.47393
58.017471	92.031471
58.065273	18523.220703
58.073837	150.506378
58.739021	10.73753
61.011562	69.057648
68.050316	65.214371
70.065445	76.606346
70.99482	377.638092
72.068474	659.90686
73.011154	194.111481
80.050102	44.511906
83.070702	31.764538
84.033043	127.145798
84.056084	59.159618
84.064697	62.163422
85.075806	430.792267
86.006882	31.287172
88.021767	156.726135
90.036934	879.41156
97.075531	138.384949
97.991821	44.211609
98.005875	1455.80603
98.083519	293.346619
99.091728	742.058777
100.021416	660.651245
102.037292	66.849762
102.966362	72.742813
103.032967	67.946465
110.006592	446.192871
110.071281	64.696167
111.013939	2092.691406
111.021217	125.700691
112.01461	56.680557
113.029495	2056.338379
114.038284	50.734592
125.028015	76.126312
127.026886	78.694382
129.97847	79.277168
131.063446	5908.902832
131.072708	18.142899
131.080368	90.58783
133.058456	47.916389
137.016647	49.320518
137.029877	62.027264
138.037033	105.770096
139.032806	1079.012329
139.042206	43.564678
142.985886	362.462616
154.056015	1455.541992
154.07312	32.456097
155.055191	57.980316
155.063873	2006.854126
171.005692	143.154953
171.016937	562.950623
186.027756	115.154701
187.036285	318.701141
199.03537	287.668182
215.066727	99.838333
231.085815	53.665012
232.092972	351.500275
243.0849	735.746582
243.095871	41.30381
258.07431	195.554733
271.093872	50.782124
271.104675	1371.376831
286.129303	212.57872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221430
PEPMASS=556.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OICR-9429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1
INCHI=InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
INCHIAUX=DJOVLOYCGXNVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221430
SCANS=9947
210.116135	73.440727
222.113068	226.066895
236.134827	57.721184
237.137482	122.525589
399.118134	145.207779
470.184509	43.034725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221431
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221431
SCANS=9948
55.019066	115.061569
77.039017	387.170624
84.08078	84.451904
91.054222	2951.456543
93.069397	97.364845
106.04158	215.459473
108.056519	331.887665
115.055016	86.236023
117.068222	103.861221
119.059357	81.191872
121.064575	13532.458984
121.085953	90.94828
122.258118	16.186337
125.058777	115.89209
134.073013	303.799927
149.095612	3798.468994
149.103836	53.384483
176.103317	10.421533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221432
PEPMASS=355.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHENOL RED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
INCHI=InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
INCHIAUX=BELBBZDIHDAJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221432
SCANS=9949
109.010582	47.555511
109.028236	335.959625
115.054337	316.631653
121.02758	212.937012
141.06929	1051.168457
151.054291	172.933289
153.001175	441.999023
169.064713	230.270187
180.057617	84.238594
181.064133	242.201401
197.060455	459.798065
202.076569	78.844604
217.100693	106.775108
227.081848	39.76733
231.0811	115.112663
245.097565	82.144562
255.080063	113.97789
257.095367	275.42923
261.021454	2316.178711
271.078918	35.236393
273.071899	10.635404
273.082855	28.271914
273.092194	598.856018
274.099335	210.794464
355.064209	704.264587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221433
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-10-Hydroxynortriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC=C1c2ccccc2CC(O)c2ccccc12
INCHI=InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221433
SCANS=9950
41.038544	91.153511
42.033966	90.641304
43.054661	79.677765
44.049812	1467.633545
51.023861	81.96331
67.054878	45.306911
70.06517	2690.937256
77.038002	369.518005
79.058266	104.569633
80.947838	21.379498
84.080368	124.672455
89.040154	68.455032
91.054329	836.792725
91.062202	56.100945
103.053925	835.824158
104.150261	45.804943
105.033913	104.676643
105.068871	39.59148
115.05423	2427.581055
116.063911	46.118561
117.069817	309.964478
127.054192	263.12674
146.097092	52.499805
152.062683	311.798065
153.069977	1573.703491
153.078842	46.849735
155.059845	64.688995
165.069656	366.493896
171.104034	115.896271
178.077499	906.564819
179.091553	37.488258
189.070236	272.29834
191.085526	2887.295898
193.102249	69.357925
202.074005	32.53701
202.07901	415.447571
203.08522	1137.352539
205.100586	2537.788818
206.108276	38.953274
215.085815	5348.76123
215.103424	43.278095
215.932068	11.756634
216.092926	10076.498047
216.109802	47.309368
216.178467	34.041035
217.082535	38.475075
217.110962	55.062546
220.119934	34.01144
228.093307	188.816132
229.101151	1277.79187
231.100098	56.942913
231.117081	4989.625488
231.136887	108.099922
262.155945	576.651306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221434
PEPMASS=262.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-10-Hydroxynortriptyline [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC=C1c2ccccc2CC(O)c2ccccc12
INCHI=InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221434
SCANS=9951
44.049995	56.744106
70.064789	101.17186
192.091019	41.147491
215.084641	170.192093
231.11763	73.866486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221435
PEPMASS=417.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halopemide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
INCHIAUX=NBHPRWLFLUBAIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221435
SCANS=9952
55.05463	357.856812
56.049519	695.993958
65.037796	85.383804
67.053772	179.30191
69.056816	55.879513
75.022354	206.923447
81.069595	152.330338
82.064613	168.844788
84.080528	3137.215332
84.098579	18.938505
95.028938	2324.104736
110.096237	380.863708
113.039673	435.289093
119.596588	44.389072
122.999794	25.408031
123.024117	51892.417969
123.036491	1058.633057
123.089249	15.712023
123.345535	33.223682
123.352783	26.68578
123.585754	15.168694
123.698303	40.147835
123.725922	20.969913
123.827271	19.920053
123.847725	44.306103
124.849586	44.075924
124.870148	20.176748
125.104256	59.084553
165.021057	73.262405
166.025238	37.775429
166.040909	40.301041
166.054047	111.677429
166.066071	56880.71875
166.076569	65.84655
166.082932	336.249176
166.226608	18.880835
166.350235	17.985809
166.439362	50.426395
166.638504	13.942323
166.792053	20.696585
166.886505	27.831093
166.924896	23.865398
166.955902	24.82383
167.097015	15.610402
167.123718	15.347233
167.229492	31.788591
168.377045	32.621696
169.014389	86.327896
172.061707	111.613785
207.031418	323.360077
221.050201	146.812256
235.062073	810.773621
237.05777	53.367355
252.08989	7793.088379
252.10437	80.992783
278.097473	134.188629
278.104858	1255.029785
279.101562	146.37677
400.121765	50.607506
417.149658	2301.514893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221436
PEPMASS=494.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1
INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221436
SCANS=9953
44.049477	87.760674
58.06514	554.756042
68.049911	83.226875
69.033577	471.099213
70.064735	56.873077
84.080673	1506.67627
84.086159	69.067123
86.097725	40.702003
91.055191	116.236053
93.067703	70.705597
105.069427	24.140894
110.096382	382.200958
133.100601	287.232574
148.112473	74.401497
150.126724	47.331768
164.033203	79.868248
178.12175	669.26001
189.063278	5040.973633
189.075912	37.337734
193.13472	165.188599
194.137955	47.495926
209.118332	59.437988
215.079636	3758.732666
215.089706	99.063362
216.070557	30.76046
218.154251	984.181396
218.161346	46.845078
218.176865	50.747593
230.090637	70.03949
232.105774	1979.579834
232.120514	26.19771
233.10405	51.953979
235.180984	903.328979
235.191956	46.044491
249.151642	375.148651
270.652008	17.396484
272.022369	24.398512
272.108704	48.622059
272.118805	18.519363
272.136688	34090.203125
272.157349	128.594513
272.341064	16.263968
272.410614	50.020515
272.94873	11.195168
273.209686	12.174175
273.289032	18.616648
273.33493	44.423115
273.36969	14.916188
273.421997	15.354656
273.494873	30.264614
273.671539	18.197952
273.898071	11.225304
274.137604	33.900768
306.217926	48.275715
406.262939	47.392227
426.266083	417.118927
446.273834	478.2005
447.24469	34.999081
447.27298	105.465294
449.240875	48.783386
449.253418	484.670959
474.268158	1015.212646
475.264923	137.964111
494.249817	11.604602
494.274628	12420.042969
494.304932	47.382545
494.433929	11.51198
495.29483	59.434475
495.301147	12.717552
495.472198	11.225304
495.625549	16.792751
496.214233	15.723522
496.301758	92.57692
496.397461	15.046139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221438
PEPMASS=332.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC 19220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
INCHI=InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=KNURFLJTOUGOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221438
SCANS=9955
43.017982	154.753235
73.038544	86.381393
77.037994	172.24469
91.0541	436.701996
101.03437	227.01767
125.015823	84.374603
138.0112	84.655846
152.060455	359.318024
154.005142	108.130791
166.005066	201.914368
166.067474	76.170441
167.072723	261.23822
168.060181	124.672661
169.08551	73.882401
177.054993	118.019012
177.060516	55.406452
179.07196	389.682892
181.065872	716.849609
195.064819	135.031876
196.075836	1415.775391
197.083633	2612.180664
198.088837	50.655659
202.042389	71.322105
212.027573	174.405167
214.04245	2181.126709
215.024765	64.367615
216.037399	150.329742
222.055069	1157.078857
223.062607	1172.373657
230.036392	296.246063
232.052078	3690.499756
258.032532	362.56192
273.04245	228.007309
290.068878	204.888443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221439
PEPMASS=478.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221439
SCANS=9956
435.184784	46.658051
478.173157	132.010849
478.179657	357.328949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221440
PEPMASS=456.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221440
SCANS=9957
45.033691	111.883003
56.048042	68.747002
57.056789	32.6115
77.038246	196.188568
79.053474	281.211395
89.039085	28.765284
90.045784	208.860855
103.054199	615.738037
104.048134	48.606438
105.070091	516.323975
115.051117	65.181129
116.048233	31.390223
118.0411	447.870148
118.064743	70.724411
121.064064	156.853577
123.048126	135.43483
124.055489	138.891724
126.060455	22.5609
131.060837	79.924332
133.064438	9222.092773
133.077637	71.69487
133.084717	36.299793
135.047607	326.643768
135.080734	166.415024
137.064301	155.141769
137.095718	55.682919
143.065689	62.934803
144.078217	68.225967
145.052078	18.253689
145.064316	171.267166
146.038971	108.212578
148.055878	1196.952393
149.063629	287.515442
150.0728	185.22139
150.093033	35.523552
151.065445	451.002625
153.084778	82.613922
157.076859	72.866257
157.085281	49.458363
160.075592	56.70665
161.018448	63.982193
161.050339	32.123844
161.059753	31210.777344
161.069412	48.800747
161.074936	184.309052
161.437668	20.944609
161.601349	14.783993
161.712738	12.265729
161.841125	31.304607
162.071609	450.962463
162.154892	17.650406
163.078964	36.208397
164.474655	12.014823
165.081253	79.07589
169.076523	84.126175
170.078491	50.459919
171.089645	141.403015
174.058212	188.364639
174.07637	36.073586
174.090347	135.676193
176.072754	148.882706
177.083405	146.585526
178.086761	322.321869
181.077164	55.298405
181.082001	57.371231
181.09111	184.46048
182.083145	46.837269
185.104218	53.057835
187.067383	27.706121
188.076859	36.74353
189.081924	325.31134
190.087494	28.120977
191.098709	186.61261
193.111969	51.117176
195.093018	1110.524048
197.109756	75.597122
202.085144	122.985435
203.086975	54.384689
203.096039	25.131449
205.11087	58.557571
209.109009	521.8078
215.119171	194.052185
217.116623	134.673035
218.116226	51.015137
221.108124	50.86092
222.115662	57.667454
234.110748	54.347481
234.11908	12.4414
235.124664	1646.659302
253.134415	90.266777
278.128082	40.738495
297.124908	176.294617
322.11853	220.5336
339.148804	136.162979
340.141266	35.113724
340.147736	103.825676
341.149994	96.502922
366.165497	44.929085
412.203522	441.605042
456.193604	447.757141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221441
PEPMASS=513.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101619-11-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
INCHI=InChI=1S/C32H36N2O4/c1-37-30-24-25(16-17-29(30)35)10-8-9-15-31(36)33-20-23-34-21-18-28(19-22-34)38-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,24,28,32,35H,18-23H2,1H3,(H,33,36)
INCHIAUX=JQBGXQUXDFQQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221441
SCANS=9958
115.054329	340.279907
122.06089	323.981873
137.05986	147.495178
143.046982	174.515579
146.037354	121.146683
152.061966	1223.581665
160.054459	46.567101
161.057999	143.415009
165.070389	1082.310425
167.047379	67.206779
167.072403	29.541342
167.075714	20.434788
167.085373	16255.102539
167.101288	187.717728
167.107407	33.205524
167.800446	17.706112
168.082642	25.510912
168.280197	20.831295
168.922958	15.115707
169.121658	17.544844
171.043076	137.530197
175.075256	108.808311
188.047211	45.496147
203.070892	736.539978
231.09201	46.399193
246.112396	1450.544922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221442
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epsiprantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
INCHI=InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
INCHIAUX=LGUDKOQUWIHXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221442
SCANS=9959
44.049515	95.967789
55.05431	3410.086182
72.043777	64.465759
83.085587	3624.645752
91.05397	151.628113
131.08577	206.990067
141.068405	48.170181
144.079697	35.412819
146.097061	1062.427856
160.106979	44.84409
160.111664	539.368164
172.108673	47.688915
188.106949	488.281799
188.114639	25.184639
189.137451	190.013336
199.122498	44.831886
217.133652	2512.113037
217.147034	30.336014
270.184052	250.198486
327.208923	112.48156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221443
PEPMASS=538.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSQ4Y6W7VA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC(=O)OC1CC(CCOc2ccccc2CCc2cc(OC)ccc2)N(C)C1
INCHI=InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3
INCHIAUX=ZVCROHONSVCKKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221443
SCANS=9960
37.008064	112.006096
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42.033779	150.838196
43.054276	313.255524
44.049545	457.793274
54.034275	78.246384
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69.06987	164.333633
70.065201	5478.331543
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73.05452	79.583015
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80.049141	518.548645
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82.065117	19994.248047
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82.32724	20.268311
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86.06076	294.60614
91.053841	460.659943
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100.075378	229.393799
105.069206	827.639893
108.080116	597.074951
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110.109108	115.498863
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119.049225	312.591187
119.086113	35.249432
121.064873	947.676697
122.096481	91.920723
126.091629	78.975822
128.107025	972.913025
131.049744	128.565964
133.064529	112.858063
135.080154	3187.600342
144.057373	247.965164
147.081177	874.550171
149.092926	41.995205
158.069626	100.641449
159.080048	805.10083
173.096741	152.200806
185.095505	463.616364
199.112015	226.289368
213.129135	119.997101
226.099976	97.724571
267.140869	85.539307
298.180054	1035.654541
307.169373	268.333282
310.182007	163.172729
310.273651	6446.486816
310.29364	93.166168
338.211334	10227.438477
338.232178	114.856194
339.207184	78.238075
354.210083	45.073475
356.221527	1297.703491
538.388733	22621.701172
538.413452	270.755463
539.547668	22.182503
540.319336	24.491905
542.083557	37.497208
543.064941	18.110779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221444
PEPMASS=389.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eszopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ncc(Cl)cc2)CC1
INCHI=InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
INCHIAUX=GBBSUAFBMRNDJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221444
SCANS=9961
51.022614	99.915886
52.017822	322.712952
58.065063	183.010605
61.978718	152.401794
68.048363	69.722343
70.029297	99.020004
70.065536	439.514221
76.01844	1239.245361
76.024643	49.652924
79.029213	230.232346
84.067596	259.072296
85.072823	63.652924
94.028587	228.040009
95.81073	88.663536
97.075371	784.435547
98.083786	825.186829
103.029434	184.857071
107.229256	55.87178
111.94973	63.628826
111.994545	41497.773438
112.00811	345.128235
112.301773	41.72234
113.992027	4762.263184
114.002716	90.420586
127.083611	149.739578
130.005402	8720.722656
130.018433	124.138832
132.002441	1158.319946
139.005493	34259.949219
139.020905	297.233154
141.002411	3620.297607
143.082642	963.469482
154.039642	695.159302
156.053925	315.765686
157.01651	526.804993
163.006607	367.339355
181.049942	1051.178101
190.016357	1642.424683
217.027588	32620.861328
217.042114	205.344101
218.100571	76.648834
218.113983	84.282967
244.914871	20.287056
245.022949	72821.3125
245.042374	1087.886108
245.478088	101.416489
245.487366	57.990604
246.128876	44.564716
246.449936	22.237648
246.554596	19.272356
247.019516	9236.949219
247.038162	267.814972
263.033386	351.711945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221445
PEPMASS=366.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLINAFLOXACIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
INCHI=InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
INCHIAUX=QGPKADBNRMWEQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221445
SCANS=9962
41.038567	88.119957
43.054996	70.70285
56.05051	61.091312
67.054985	74.10881
70.0653	178.06282
121.064774	97.997734
147.050812	99.94178
154.065323	101.125008
168.001251	124.736923
172.05455	249.764679
173.049988	233.689621
179.059677	77.874084
184.052979	64.700668
192.996292	36.024517
194.005829	338.881897
196.019592	141.964752
200.0495	555.313477
200.073029	131.850479
201.06044	173.815765
209.111893	15.073776
222.072403	89.976273
224.01413	60.819725
227.061172	162.341461
230.083221	98.87764
236.025864	258.129944
236.050156	884.978943
249.059326	154.515656
249.094589	61.626534
250.032227	65.370399
263.040039	484.838379
263.97464	13.821871
264.04541	3866.963623
265.037537	34.609493
269.108368	938.201782
277.019592	52.607254
287.144836	251.116623
291.035278	121.81279
303.070343	65.085762
305.084564	10477.946289
306.081268	11.351184
306.107025	42.881977
307.093323	118.988594
309.043243	237.039215
320.055664	161.55867
338.071106	119.471283
348.088806	653.203125
349.076324	563.710632
366.101776	261.014313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221446
PEPMASS=394.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=179420-17-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1
INCHI=InChI=1S/C22H23N3O2S/c1-16-24-11-12-25(16)18-5-7-19(8-6-18)28-20-4-2-3-17(15-20)22(21(23)26)9-13-27-14-10-22/h2-8,11-12,15H,9-10,13-14H2,1H3,(H2,23,26)
INCHIAUX=VPTONMHDLLMOOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221446
SCANS=9963
98.059563	85.782661
104.049477	190.137985
115.053574	102.917999
116.047424	86.46286
116.060959	91.692429
117.057343	2547.355225
121.011047	101.781784
128.062225	937.979919
129.069061	1445.894043
130.063965	274.215027
130.089661	35.479084
135.026672	392.397125
142.077942	191.381729
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148.021683	2133.572754
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150.046738	67.164543
156.068893	434.577942
158.083496	1953.20105
161.042801	342.474335
162.037033	2095.303467
162.054474	62.56879
174.047516	124.91349
189.047974	1690.922607
191.064453	96.67868
203.064102	42.792091
215.063126	139.287766
264.087494	62.90913
266.08255	77.446426
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290.103821	62.035965
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291.095642	568.273315
292.103149	803.476379
305.112793	475.26889
319.113464	81.994812
319.126282	11120.040039
319.151367	71.085762
320.439117	26.044899
321.104156	370.955688
321.12384	236.243729
322.114746	98.519531
322.129242	33.301392
323.103271	90.258148
331.125366	249.426056
348.115753	153.477875
349.096313	94.154037
349.138367	2354.518311
350.130524	248.320648
350.152588	114.885513
393.383453	53.427879
393.937439	25.362732
394.027496	40.705616
394.083679	84.92366
394.095978	30.002811
394.132294	143.670624
394.159119	83768.117188
394.181854	2017.963623
394.313324	23.24826
394.736755	73.765289
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394.854126	18.657204
395.11319	25.723776
395.323212	34.407467
395.402435	55.286301
395.427521	26.286633
395.468842	47.084732
395.494995	23.819937
395.529358	44.377411
395.65564	17.897274
395.837708	30.987259
395.874084	26.075043
395.998505	42.653561
396.167664	206.964706
396.185089	43.396412
396.219147	26.528366
396.234772	72.889008
396.327148	18.715069
396.407776	11.759654
396.455353	20.325985
396.480804	41.884293
396.61731	12.999206
398.057434	30.13714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221447
PEPMASS=345.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhodamine 123 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2
INCHI=InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
INCHIAUX=FCGVBHISQBBIQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221447
SCANS=9964
65.038376	82.727516
77.038803	59.256584
106.066422	96.862679
211.084747	49.566792
227.434113	19.704515
230.094009	98.32769
269.079681	55.841896
270.091553	202.092422
271.08783	63.086506
285.092987	20.232058
285.101654	1376.802979
286.086975	107.909973
287.21524	19.691641
298.109131	37.641342
313.09433	77.845367
328.097443	190.062286
344.801239	72.474159
344.846436	13.004948
344.995209	50.286064
345.021454	14.999573
345.10025	58.008358
345.123779	61160.9375
345.141388	34.785065
345.147369	573.65802
345.297241	29.710793
345.661499	41.863808
345.674438	33.432652
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346.027252	29.207785
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346.549377	15.202914
346.574738	11.835358
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347.277313	16.518745
347.534943	21.852871
348.001556	20.419136
348.253387	15.004228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221448
PEPMASS=492.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Grapiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
INCHI=InChI=1S/C26H29N5O3S/c1-5-24-29-25-19(4)28-18(3)16-23(25)31(24)21-10-8-20(9-11-21)14-15-27-26(32)30-35(33,34)22-12-6-17(2)7-13-22/h6-13,16H,5,14-15H2,1-4H3,(H2,27,30,32)
INCHIAUX=HZVLFTCYCLXTGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221448
SCANS=9965
91.05484	50.206112
156.941437	55.967072
160.088394	73.482437
161.093521	29.112766
174.102966	1605.969727
265.157318	3385.218994
266.155182	58.912205
278.162048	198.616196
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295.126343	42.19857
295.143951	79.958145
295.159576	38.562534
295.171967	72.546066
295.192566	69705.335938
295.212494	1211.772583
295.326965	13.6718
295.689728	33.311016
295.701447	49.360523
295.925751	18.447737
296.114319	34.112629
296.180908	43.12989
296.21817	24.251724
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296.320862	14.687197
296.379974	17.086529
296.482605	22.939745
296.51947	12.623221
296.688904	23.286196
296.705566	12.292567
296.856659	10.611809
297.107391	32.982235
297.19458	86.871521
297.316132	24.151749
297.477661	15.426104
297.538727	24.03882
297.637848	18.434376
321.155243	84.338097
321.171143	21788.505859
321.192017	163.22934
322.157562	15.884492
322.190247	46.782146
322.438385	20.673317
322.659668	11.895841
323.027161	29.570726
323.623077	12.155687
492.207489	846.356201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221449
PEPMASS=317.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Butalamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCNc1nc(-c2ccccc2)no1
INCHI=InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
INCHIAUX=VYWQZAARVNRSTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221449
SCANS=9966
38.016846	38.771275
39.023281	224.821915
41.038933	943.972168
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42.034454	89.84317
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65.0392	81.994995
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74.096634	47.640686
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77.047333	121.094429
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78.380753	20.687618
85.040642	57.708145
87.055305	3464.376221
90.034309	177.2444
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100.1119	1960.544067
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113.07151	76.838409
114.127617	509.667664
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116.046989	86.273407
117.0448	1023.308228
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118.053833	94.299675
118.064514	38.177803
119.060219	1134.806885
130.159866	381.429565
141.10228	59.659126
142.160324	160.503448
143.117889	3804.290283
143.132004	65.082733
144.045395	131.450394
145.020233	53.280392
145.039597	19929.619141
145.047791	192.785187
145.075958	289.719025
145.861572	29.84556
146.037323	255.855881
146.054062	36.740131
146.217255	14.701402
156.174835	2856.391846
160.990158	34.058105
171.054214	81.882133
188.082077	15446.360352
188.097809	71.582397
189.0979	16.200518
189.102859	29.320745
189.300751	14.287199
199.18074	4941.897949
317.233643	49.278481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221450
PEPMASS=496.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221450
SCANS=9967
30.212688	19.261778
37.547791	25.05385
39.022137	30.767115
42.034748	41.331257
45.206463	11.187426
55.055378	12.77581
57.069645	36.410507
58.0653	161.885712
59.00626	29.391375
66.231468	14.643188
66.68602	17.514235
69.070068	157.633331
70.064957	75.791199
83.086456	25.60568
84.073677	57.09235
84.080818	4453.003906
92.048737	34.177769
118.053421	43.875816
131.060577	328.680573
131.073242	22.82601
133.044327	28.91493
134.053909	34.232037
135.060455	961.957825
135.066238	27.187653
135.073318	19.178089
145.074554	21.68877
146.051498	82.903297
147.060089	402.194733
147.064713	16.658003
149.076859	199.742416
154.183609	19.755518
157.076706	1106.95874
159.018494	30.725407
159.060181	51.18829
159.084137	12.970804
159.091751	16348.929688
159.100876	105.339462
159.105576	116.025711
159.111923	29.276312
159.169632	12.046644
159.354172	11.499732
160.067825	36.9202
161.075851	878.582153
161.088974	21.876432
171.728226	10.356026
173.075745	78.546181
173.090164	25.295816
175.091324	492.413116
189.06279	25.363993
189.1194	29.563766
190.134384	858.271729
191.130295	43.721943
201.46701	11.067227
202.073822	10.010783
202.133926	8069.441895
202.149734	31.190905
203.127228	32.996468
203.130768	52.593414
203.163818	22.161503
217.138962	213.67308
217.146011	39.290981
272.139038	93.27301
375.230316	24.251276
406.266479	1140.605469
474.263916	11.784442
494.272186	35.188805
495.278564	10.901911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221451
PEPMASS=328.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thiphenamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NOS/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
INCHIAUX=WHLUQAYNVOGZST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221451
SCANS=9968
28.719131	61.452599
47.570286	37.915943
58.064968	140.495789
61.010868	2040.644165
72.081245	206.569382
74.096481	2150.877441
86.09613	107.014084
100.112053	574.188965
115.054626	84.47142
128.06221	412.040344
132.872711	36.766064
134.099899	1866.740967
141.070114	741.550476
151.055267	404.683075
152.061844	13250.595703
152.794952	20.208912
153.187973	22.677868
164.835632	29.316769
165.069534	10567.850586
165.085831	139.830307
165.092026	28.193691
166.094025	77.672981
166.447281	19.357582
167.04689	48.288639
167.052124	56.869606
167.085587	68617.179688
167.100647	701.254272
167.113983	33.129204
167.34465	18.004297
167.470032	24.088196
167.779175	27.178186
167.855545	18.916155
167.869843	38.577507
167.896591	19.000515
167.954102	20.414965
168.26297	24.581928
168.823975	61.790699
179.062637	90.573578
195.081299	1563.673096
255.084915	474.341919
328.175446	82.266151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221452
PEPMASS=457.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1292263 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1noc(N2CCC(COc3cnc(-c4ccc(S(C)(=O)=O)cc4)cc3)CC2)n1
INCHI=InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
INCHIAUX=AYJRTVVIBJSSKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221452
SCANS=9969
40.373573	61.276699
41.03931	1122.044556
42.034256	150.931396
43.05455	1929.288696
53.0387	496.312378
55.029175	406.950562
55.054558	350.03476
56.050125	491.203491
58.065205	36.829243
67.054428	584.48822
68.996132	60.503536
69.00856	78388.070312
69.018463	1257.930298
69.044411	34.533337
69.069794	1074.260742
69.081245	23.005043
69.249466	200.630844
69.2547	174.057037
69.419762	29.720049
69.446419	19.396263
69.55735	29.648499
69.66201	24.618517
69.675407	32.600426
69.978287	41.445026
70.005951	169.332062
70.065277	617.095398
70.09819	28.560301
77.038902	192.634689
78.985138	208.507629
79.054222	1778.864868
79.065437	83.195923
80.050255	100.681656
81.035728	70.754723
81.070114	3695.46167
82.028603	485.307983
82.06456	1054.641602
95.051048	229.234543
95.074097	94.284058
96.081543	795.539917
98.03257	186.981766
98.084732	104.89608
98.09655	21428.142578
98.107071	133.727585
99.175369	30.917776
99.961113	50.47274
105.04631	57.174583
106.064751	202.99646
107.048096	182.73819
111.05529	13866.344727
111.069481	81.010719
111.73954	32.857471
115.053413	181.562149
116.057571	96.777855
123.091324	739.740967
124.076088	501.263763
126.04673	111.952911
139.083206	69.463768
140.081909	754.549072
140.143372	269.378082
143.048859	895.86853
153.056686	241.460495
154.064331	214.371811
158.060837	481.143188
166.097763	9093.263672
168.080948	73.16716
169.053619	65.647797
171.067566	5114.38623
171.074554	134.669403
181.132721	102.969955
205.03334	639.083008
208.14444	4839.589355
232.042099	1155.133789
233.056732	103.045914
234.038422	88.842743
250.053986	3796.536621
251.127609	95.77681
260.071136	80.306732
262.05307	1173.465088
263.06192	81.131088
274.054504	29.946138
275.05719	75.721321
276.071716	216.14772
288.071991	175.407806
294.133209	288.480682
302.080963	68.581757
330.115662	465.456177
330.126068	81.807564
346.120453	50.019016
372.136536	150.253723
373.121765	3711.671631
397.253784	33.031773
457.191284	455.595856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221453
PEPMASS=354.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nizatidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
INCHIAUX=SGXXNSQHWDMGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221453
SCANS=9970
58.065399	174.757217
155.062332	61.745323
254.066422	19.323734
254.076141	272.208374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221454
PEPMASS=332.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nizatidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
INCHI=InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3
INCHIAUX=SGXXNSQHWDMGGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221454
SCANS=9971
32.928349	48.329456
37.521393	68.394867
42.034027	262.364899
43.197929	26.76103
43.786373	22.034296
44.049931	483.660065
44.979385	70.889221
55.038857	66.189293
55.041897	163.671631
56.049538	3558.183105
56.054211	101.134407
56.059124	71.024879
57.057335	219.287949
58.028328	129.701294
58.065205	15917.668945
58.069752	35.752182
58.074242	113.447426
58.545689	26.33227
58.623768	12.502397
58.994312	136.721008
59.13726	30.082071
61.0107	76.424393
70.995575	321.66507
72.067696	537.525208
73.01123	293.247589
79.043106	29.41708
83.060677	219.445648
85.075706	136.093277
88.021782	179.107574
90.036598	345.317444
92.032021	12.779171
97.009781	28.65044
97.07605	154.213409
98.005859	1176.524902
99.091461	873.334595
100.021606	471.866821
100.111855	22.939676
103.032623	56.247623
110.005699	265.63382
110.019951	28.00329
111.013512	1700.626831
111.029594	61.415272
113.029053	1714.606079
125.029274	63.868515
126.001373	89.681145
129.046738	71.349937
129.975067	88.329964
131.063477	5692.15625
131.07309	189.65567
133.06105	40.942635
138.035507	177.858643
139.032471	918.86853
139.039597	22.088766
142.04068	90.066177
142.986145	183.168335
154.05632	1593.768311
154.066833	23.972075
155.070007	21.016186
156.051834	74.238518
157.060837	11.55533
160.05661	78.866455
171.005112	46.669472
171.016769	218.91008
186.030182	56.539097
187.036316	186.394104
199.035858	408.431885
208.090256	14.389681
214.061646	37.020039
215.068008	241.970566
216.057129	22.881311
230.079102	199.235046
232.091522	173.660629
243.08548	518.815186
244.084091	71.651611
258.072815	230.676804
271.104401	1684.276733
271.136932	16.622618
272.100342	13.75687
286.125519	77.623917
287.097321	21.970222
332.120697	120.742722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221455
PEPMASS=556.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OICR-9429 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)cc(-c3cccc(CN4CCOCC4)c3)cc2)CC1
INCHI=InChI=1S/C29H32F3N5O3/c1-35-7-9-37(10-8-35)26-6-5-22(21-4-2-3-20(15-21)19-36-11-13-40-14-12-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-6,15-18H,7-14,19H2,1H3,(H,33,38)(H,34,39)
INCHIAUX=DJOVLOYCGXNVPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221455
SCANS=9972
43.041504	81.0
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306.167511	74.0
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380.10257	96.0
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399.119263	435.247711
411.116058	321.730774
412.12558	410.050629
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456.16748	104.0
468.184174	53.0
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471.193726	156.889908
480.18158	56.0
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539.249268	57.0
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555.246033	53.0
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556.253296	434.49649
604.1875	11.0
615.512878	11.0
781.927612	11.0
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871.155457	11.0
879.687317	11.0
889.927979	11.0
1045.097168	11.0
1173.582764	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221456
PEPMASS=318.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221456
SCANS=9973
27.969934	11.0
28.400183	11.0
44.039501	11.0
54.578899	26.0
66.227432	11.0
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77.038597	350.0
77.042938	108.0
78.345634	43.0
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84.525482	11.0
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119.049446	88.0
121.064377	6019.426758
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1178.775269	11.0
1197.832764	20.0
1279.183838	11.0
1291.82251	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221458
PEPMASS=280.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-10-Hydroxynortriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC=C1c2ccccc2CC(O)c2ccccc12
INCHI=InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3
INCHIAUX=VAGXZGJKNUNLHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221458
SCANS=9975
42.034344	109.16864
44.049881	1522.704224
70.065155	3075.592529
70.070374	88.009338
77.038162	237.647293
91.054619	746.518677
103.054245	695.427124
105.070549	149.599548
115.054008	2679.863525
116.06414	93.513863
117.069168	291.421844
127.052536	101.709335
128.061646	148.680023
141.068176	139.007675
145.066559	63.239994
152.061737	284.767731
153.069916	1292.607178
165.069763	260.581909
167.0522	47.769104
178.077209	489.360016
189.070526	284.980469
190.412781	13.081308
191.086105	2256.512939
202.071274	66.052292
202.077652	681.900879
203.086075	1451.109497
204.095917	45.317764
205.1017	1819.295288
205.115372	65.367882
207.080246	84.031563
215.085205	5655.03418
216.093338	8431.974609
216.102921	80.964851
219.117172	60.534657
228.093597	124.037697
229.093399	59.325352
229.102234	976.872559
230.103043	137.228546
231.116699	3595.953125
231.134521	57.372536
232.130615	90.726669
262.15921	366.302795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221459
PEPMASS=355.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHENOL RED [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
INCHI=InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
INCHIAUX=BELBBZDIHDAJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221459
SCANS=9976
109.028305	388.944183
115.053078	297.018646
141.06987	873.338989
153.000351	507.864136
169.066071	271.329285
181.064011	297.842926
197.059555	761.048157
232.087662	103.956947
245.097244	202.26503
247.057144	94.75985
255.079712	149.446335
261.021698	2276.729248
273.089783	573.046082
355.059418	364.855865
355.070343	179.710541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221460
PEPMASS=417.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halopemide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)
INCHIAUX=NBHPRWLFLUBAIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221460
SCANS=9977
44.049923	83.322594
51.023174	51.827187
55.054729	444.336395
56.049965	724.02063
58.064747	85.445671
67.055298	195.749466
69.058517	17.920036
74.014259	82.7136
75.022964	139.787888
81.068619	51.92469
82.064896	223.760376
84.080795	2226.839355
84.092133	72.060661
95.029137	1728.234253
96.080452	103.647408
110.09623	222.13887
111.09967	88.296997
113.039772	346.298187
123.023811	41706.4375
123.035378	841.600769
123.116516	52.361824
123.345993	29.535574
123.352974	25.840126
123.62175	26.269339
123.794006	14.234416
123.902374	30.165388
124.190628	19.108337
124.314903	12.450807
166.066162	44976.800781
166.079773	263.617615
166.09137	11.54409
166.439713	11.015187
166.603073	14.959532
166.704453	25.862988
166.796524	15.299871
166.884933	10.08551
166.957108	15.849239
167.056442	21.313248
167.081696	63.765472
167.336899	21.034986
167.814697	20.566816
169.017517	159.340363
171.055969	99.577103
172.061844	48.073677
207.029572	382.716461
221.049637	71.259666
235.061127	347.162598
235.065796	171.331879
249.140091	133.485321
249.151672	60.451511
252.08992	5815.341797
254.076904	32.23217
278.095581	25.384672
278.105377	865.827332
417.147797	2207.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221461
PEPMASS=494.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-384 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ncc(C(F)(F)F)cc2)CC1
INCHI=InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)
INCHIAUX=CLHMYBJIOZXCEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221461
SCANS=9978
42.03458	15.541149
44.050682	131.500381
58.064846	219.513885
67.054176	62.74715
68.04892	75.187996
69.033691	660.337341
69.057968	60.688774
70.065117	169.128876
77.039146	31.853756
84.080742	1846.296143
84.093521	58.651501
86.059296	104.671509
86.097008	43.975994
91.054245	61.355495
93.069534	104.259605
110.096268	601.256592
119.086403	44.766972
124.078201	30.324615
133.101349	616.503723
135.115997	59.01606
146.021194	146.47171
150.127777	101.241478
151.111755	71.945869
158.736435	25.040167
163.046982	77.563469
174.052338	41.743832
178.122208	734.265625
179.120651	22.561701
181.08519	21.427013
187.049149	77.633904
188.057663	37.357422
189.063263	6211.092285
189.080612	26.412161
190.055191	60.275364
190.061722	203.356842
193.132416	121.811058
200.05722	49.494808
215.066238	80.623222
215.079269	5651.303223
215.090576	66.468338
216.076248	358.621582
216.094833	30.308342
216.102432	30.842932
218.15358	1402.98999
219.166122	41.968136
229.082275	77.698822
229.095169	31.795591
229.103149	35.992817
229.146332	64.665031
232.105591	2491.239258
235.172623	103.724991
235.180374	917.025452
236.18161	68.47773
246.121231	115.090813
249.150253	525.844727
263.168915	82.285576
263.175873	131.570389
264.174835	27.664743
269.155304	53.331429
270.118958	23.474722
272.02359	23.441664
272.085785	30.199366
272.090698	34.659863
272.111359	54.665352
272.13678	42300.027344
272.156708	315.144989
272.61734	27.328321
272.628296	38.837421
272.882812	20.843493
273.087616	21.732975
273.258453	17.955217
273.291687	12.279341
273.390198	24.777584
273.621368	13.842152
273.956635	12.578848
274.058014	17.3111
274.521637	15.0009
275.004028	18.455793
276.76355	11.970574
306.219116	81.715378
426.266205	98.896919
427.263824	45.21389
446.271881	698.496094
447.278961	146.090607
449.23111	29.284367
449.252899	419.205414
449.265808	30.528044
450.246765	27.671398
474.252655	96.111908
474.267334	1493.798706
475.234161	23.675337
494.045013	17.464657
494.198669	27.273378
494.219086	51.08889
494.254333	159.092926
494.27417	14987.71582
494.2966	74.768867
494.322662	15.614365
495.262482	264.64679
495.308472	35.694241
495.666382	13.733123
496.255615	23.878109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221463
PEPMASS=332.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC 19220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NNC(=O)N1Cc2ccccc2Oc2c1cc(Cl)cc2
INCHI=InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)
INCHIAUX=KNURFLJTOUGOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221463
SCANS=9980
43.018497	296.437195
73.040558	31.891735
77.039635	85.251503
79.053436	54.763264
97.065163	49.874142
101.033829	411.463867
104.048149	62.206158
107.046082	94.898849
110.998871	58.93454
123.995041	73.097664
129.006775	16.278767
138.009048	89.542801
139.052872	63.707703
152.063217	99.472092
154.006012	51.857334
166.006378	52.618885
167.070953	198.318039
169.088104	97.436592
177.056732	77.276161
179.071518	378.691803
181.064941	353.965454
181.077332	89.711136
195.067612	148.998901
196.029037	88.510925
196.075668	1040.003906
197.083862	2253.943359
197.112473	27.377584
202.04039	28.473251
212.025497	154.576813
214.042236	1633.586914
214.057098	50.629894
215.026001	91.926941
222.05545	683.028381
230.036484	307.487823
230.046234	112.949409
232.052261	2196.931396
233.049255	34.008171
258.030884	437.138306
273.044708	72.768585
290.070831	132.604034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221464
PEPMASS=494.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221464
SCANS=9981
38.963722	32.637306
295.184479	38.934559
295.197754	67.673676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221466
PEPMASS=456.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162854 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=CC(=O)NCC2CN(c3cc(F)c(N4CCOCC4)cc3)C(=O)O2)cc1
INCHI=InChI=1S/C24H26FN3O5/c1-31-19-6-2-17(3-7-19)4-9-23(29)26-15-20-16-28(24(30)33-20)18-5-8-22(21(25)14-18)27-10-12-32-13-11-27/h2-9,14,20H,10-13,15-16H2,1H3,(H,26,29)
INCHIAUX=GNKOPHSJAXJTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221466
SCANS=9983
36.099026	22.71858
45.033226	68.72728
56.049507	73.433502
77.037834	284.674225
79.054153	502.595642
89.039169	54.571388
90.045761	168.353058
92.024773	39.325859
97.04393	29.061314
103.054367	321.272522
104.049355	38.696613
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121.064156	77.810371
122.041237	115.910019
124.056007	121.36145
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130.060547	63.518459
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132.068283	36.796429
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135.047653	510.314545
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136.054657	186.788467
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137.06395	250.229126
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159.092361	47.902214
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161.360077	17.143192
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163.078995	99.880287
165.083984	124.546204
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170.081635	101.825165
171.090805	192.63588
174.059433	254.466568
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174.090927	173.039001
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178.091034	162.73497
179.062927	40.616894
180.082825	92.220093
181.076675	95.977631
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186.108475	22.284859
187.067062	69.466446
187.075592	18.318676
189.081055	259.853333
191.097992	397.773071
195.092499	1334.125244
195.1035	43.14452
195.11174	29.867485
200.085846	51.675579
202.086487	219.225494
203.100555	21.654453
204.097824	26.000469
207.093536	54.651367
209.108459	400.555359
215.117447	256.227264
215.13063	33.867691
216.09726	53.05162
217.113586	142.333237
222.116226	63.91925
223.126007	21.620348
224.090637	32.184624
234.110489	41.750259
235.124283	2233.292969
241.097275	106.915359
278.130493	50.915707
279.112183	49.142921
296.133575	33.480099
296.141449	30.759281
297.122345	277.687439
322.11142	75.298073
322.121857	313.628967
339.150116	51.512592
339.152954	92.257072
340.136444	81.563385
340.152771	62.692089
366.157593	41.1264
367.16391	28.317505
410.185791	23.800249
412.2034	296.456757
414.17334	43.092323
456.192261	245.251297
456.202972	48.486584
456.210083	41.154781
457.203552	19.156914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221467
PEPMASS=513.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=101619-11-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C=CC=CC(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)c1
INCHI=InChI=1S/C32H36N2O4/c1-37-30-24-25(16-17-29(30)35)10-8-9-15-31(36)33-20-23-34-21-18-28(19-22-34)38-32(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,24,28,32,35H,18-23H2,1H3,(H,33,36)
INCHIAUX=JQBGXQUXDFQQNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221467
SCANS=9984
72.04435	85.137825
86.059433	34.877396
91.054619	66.700981
110.059044	92.248138
115.054672	393.376221
117.069893	33.104355
122.059799	303.892639
129.072067	21.845148
133.064743	61.167755
137.059433	117.037567
143.048416	179.543839
147.079559	32.568649
151.054092	95.584045
152.061707	746.765686
152.070541	19.867319
160.051498	109.126305
165.069031	1000.536621
166.070221	88.795151
166.082535	38.096653
167.085434	13913.107422
167.10054	80.056877
167.10701	16.319405
171.043091	161.335968
175.077469	89.766159
188.044617	99.138779
203.070435	535.122131
246.112244	1096.629395
327.169739	42.554646
513.275696	17.46241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221468
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epsiprantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1
INCHI=InChI=1S/C20H26N2O2/c23-19-14-21(20(24)16-8-2-1-3-9-16)13-18-17-11-5-4-7-15(17)10-6-12-22(18)19/h4-5,7,11,16,18H,1-3,6,8-10,12-14H2
INCHIAUX=LGUDKOQUWIHXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221468
SCANS=9985
24.005198	14.202237
39.022495	46.525047
43.054241	35.254837
53.037441	36.51437
55.054337	1984.304321
55.061272	96.982391
83.085495	2192.684082
91.051163	84.661331
95.087303	22.837883
105.068909	71.615471
115.053993	41.622025
116.062012	96.500931
117.073906	51.051357
128.061783	54.927357
129.068481	97.231247
131.08551	161.864563
143.085876	101.374825
146.096207	1098.023193
146.109711	11.339088
160.111542	298.702332
172.114395	66.279701
188.107742	294.784424
188.129379	28.470495
189.141083	253.291397
199.124588	45.881836
217.133865	1925.328369
217.139908	33.236271
217.154251	64.300629
218.773636	14.02423
270.183716	277.406036
327.204437	49.875809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221469
PEPMASS=508.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160520 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)NC3CCCC3)c2)cc1
INCHI=InChI=1S/C30H35N3O3/c1-35-28-16-15-26(19-29(28)36-27-13-4-5-14-27)33(21-22-8-7-17-31-20-22)25-12-6-9-23(18-25)30(34)32-24-10-2-3-11-24/h6-9,12,15-20,24,27H,2-5,10-11,13-14,21H2,1H3,(H,32,34)
INCHIAUX=BWKIBBNWJLIYMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221469
SCANS=9986
348.145752	44.402431
416.207367	335.021698
440.190094	23.701513
471.23407	23.434639
508.25293	21.385624
508.259064	120.750305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221470
PEPMASS=486.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160520 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)NC3CCCC3)c2)cc1
INCHI=InChI=1S/C30H35N3O3/c1-35-28-16-15-26(19-29(28)36-27-13-4-5-14-27)33(21-22-8-7-17-31-20-22)25-12-6-9-23(18-25)30(34)32-24-10-2-3-11-24/h6-9,12,15-20,24,27H,2-5,10-11,13-14,21H2,1H3,(H,32,34)
INCHIAUX=BWKIBBNWJLIYMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221470
SCANS=9987
39.022957	53.784241
65.038696	608.965027
67.054146	419.394867
69.070145	274.737488
77.039536	39.215061
80.050323	93.678482
92.040932	65.086769
92.049248	10220.911133
92.061096	59.171108
92.067177	55.591114
93.05159	192.672821
93.063705	26.621849
93.510429	24.319403
107.07045	29.329813
129.069458	42.777679
130.063644	40.971966
130.075989	26.008841
131.070358	38.7477
137.05957	274.311554
139.054703	174.374405
141.068146	61.16959
143.048523	57.713863
148.03804	118.017708
150.056244	56.146019
153.051498	73.233047
153.057617	718.007263
156.079224	251.933746
158.069824	95.218483
159.080475	46.999668
161.062164	56.177792
161.120361	38.822617
162.124832	43.133263
167.073502	207.531555
167.084229	47.378304
168.058548	52.964371
169.071533	43.666893
170.059586	893.120422
172.077026	166.202469
180.080185	59.371716
181.052185	1012.805115
181.074188	108.031967
182.060333	1586.893677
182.096176	80.321342
183.092224	334.552399
183.10376	25.637787
184.075928	491.857941
189.089233	56.511303
190.093857	124.588615
190.099884	756.884827
190.117264	42.851025
196.075256	280.901489
198.054749	2040.079346
198.092682	78.622269
200.071533	435.334259
200.07814	31.020376
201.090424	47.664566
206.095886	88.492805
209.07074	71.22821
210.088715	66.022507
211.063293	97.431458
212.070801	368.644775
213.078445	3697.299805
213.089783	137.304626
214.0793	64.681725
215.082428	127.356232
215.094193	1646.723145
215.112183	50.811897
225.114914	67.786766
226.048431	340.551361
226.09169	41.474442
227.0867	50.173874
228.101562	225.620132
238.12056	100.474648
240.066849	111.07869
241.073166	311.958344
243.077164	256.740601
243.088989	87.785912
245.107239	239.472656
246.089005	39.183193
249.119568	74.260437
250.12204	226.163086
252.100861	46.751087
253.109833	33.194458
253.147537	90.97747
258.100494	394.591431
272.090424	28.057781
273.09201	88.129463
273.102844	1567.510986
276.126953	80.39193
277.133728	1399.870972
277.144989	117.513161
278.117126	442.276978
278.13089	36.389385
281.140656	1655.004761
287.119507	23.857794
288.12616	332.34436
290.106781	170.516022
291.104187	64.980629
294.15033	107.046898
301.098633	92.981308
304.118591	148.247192
305.119476	291.238617
305.127869	4511.417969
305.147369	112.201866
307.144501	4329.710449
308.162842	45.780922
309.132172	226.706085
309.153748	27.63933
311.138702	1384.430664
313.134796	24.066851
314.177979	47.464184
316.160095	90.155983
317.085388	49.780697
317.162476	321.671478
318.101318	201.539658
325.154999	185.132309
326.151306	30.823181
326.162994	3381.811523
329.169434	38.799843
330.169678	387.812531
333.083801	30.391106
333.109772	87.768486
333.123413	7700.736328
333.144226	69.794777
342.173676	2271.079102
343.192719	43.323292
344.173737	45.112133
345.161285	157.601379
345.197876	87.741074
347.183655	24.749117
350.155884	29.1005
358.165161	287.978668
372.181091	45.169678
373.172333	51.042301
373.191071	6042.685059
373.20755	105.512779
373.21817	100.179375
375.201813	133.428101
394.225922	314.431396
401.186066	6725.049316
401.205933	161.878967
417.202789	57.714893
418.20993	423.016205
419.199066	147.726425
486.277252	165.153107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221471
PEPMASS=516.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161205 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(OC6OC(C(=O)O)C(O)C(O)C6O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C27H33NO9/c1-12-6-7-27(34)16-10-14-4-5-15(35-25-20(31)18(29)19(30)22(37-25)24(32)33)21-17(14)26(27,23(12)36-21)8-9-28(16)11-13-2-3-13/h4-5,13,16,18-20,22-23,25,29-31,34H,1-3,6-11H2,(H,32,33)
INCHIAUX=GVGAHFUWCOKTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221471
SCANS=9988
39.024208	155.291534
45.034512	250.136063
53.039516	114.253258
55.054993	5978.699707
57.033875	110.823837
68.048874	101.782265
70.065804	105.537201
71.012978	427.126892
73.028587	922.123352
80.050049	161.941849
82.064789	165.292343
84.081924	129.54953
85.028427	834.583557
91.05471	100.388657
93.069809	218.099884
96.08078	86.366585
98.09597	131.427521
101.023018	513.84552
103.039543	232.170944
103.054283	69.142654
105.070007	164.688919
107.086266	105.794014
110.099617	143.621277
113.02343	638.27124
120.082855	145.054688
130.066513	96.495285
131.033691	152.633942
132.081192	293.304352
137.061188	436.367859
141.018265	250.748672
144.081284	361.473511
145.064941	81.712288
158.095657	241.40062
161.059326	453.434601
161.096054	40.515484
167.086227	132.90004
175.061203	128.019852
175.073395	150.449478
176.070343	22.83279
182.070801	96.959587
186.12677	224.197464
195.08165	318.843994
198.068848	82.917786
198.091827	75.526283
199.134659	898.875244
209.097244	47.422283
213.077988	104.934799
213.09166	426.446655
223.115341	100.092392
224.075394	33.193035
225.090363	265.958252
226.130188	165.055267
229.1091	136.151199
239.105255	106.090286
251.109451	160.064087
252.100937	117.03978
253.112839	40.368492
253.123611	101.593811
254.117096	154.995956
263.109192	63.381504
266.118286	97.641594
267.122711	401.211914
267.135712	133.2901
268.133453	3335.849365
280.132721	467.728119
322.088531	17.226171
322.180206	43990.714844
322.200256	164.955246
322.429596	48.252575
322.716309	45.248352
323.028534	25.968765
323.062988	40.614128
323.201813	163.256195
323.383026	32.955608
323.512573	34.24036
323.820007	23.281349
324.101288	51.533337
324.142853	15.277239
324.191986	68.056351
340.127838	72.93705
340.190338	6296.429688
340.204834	326.439117
444.166229	481.247009
498.039368	59.379276
498.212067	29965.744141
498.231781	446.615936
499.246185	182.908447
500.250519	106.811745
500.640717	28.271717
501.278381	11.433183
501.364899	15.899715
516.223877	8860.419922
518.417358	50.960182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221472
PEPMASS=489.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(methyloxy)-N-[2-methyl-1-phenyl-2-(1-pyrrolidinyl)propyl]-4,6-bis(trifluoromethyl)benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)NC(c1ccccc1)C(C)(C)N1CCCC1
INCHI=InChI=1S/C24H26F6N2O2/c1-22(2,32-11-7-8-12-32)20(15-9-5-4-6-10-15)31-21(33)19-17(24(28,29)30)13-16(23(25,26)27)14-18(19)34-3/h4-6,9-10,13-14,20H,7-8,11-12H2,1-3H3,(H,31,33)
INCHIAUX=NGWVYOWTXSIDQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221472
SCANS=9989
72.081169	3083.881348
72.086807	77.702103
91.054581	997.077209
112.112831	635.583557
116.061729	160.052383
131.085739	2532.53125
202.15918	141.251236
271.019409	4186.374023
489.194397	209.560608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221473
PEPMASS=299.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pareptide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NCC(N)=O)N(C)C(=O)C1CCCN1
INCHI=InChI=1S/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18(3)14(21)10-5-4-6-16-10/h9-11,16H,4-8H2,1-3H3,(H2,15,19)(H,17,20)
INCHIAUX=BXCQMQVEMFYKJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221473
SCANS=9990
41.039883	711.183105
43.04282	287.676117
43.055492	1168.702026
44.050747	3104.076416
53.470684	49.481033
56.05048	191.03479
58.065891	7345.241699
60.045033	1198.282837
68.050163	577.36377
69.070518	1145.938477
70.065506	43846.414062
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70.20018	27.445427
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71.062424	233.50563
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72.044853	5035.925781
86.060226	1979.069824
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100.112366	30320.59375
100.124939	292.697296
101.108208	59.829365
101.3078	23.416159
116.06797	83.255196
128.106873	12125.911133
128.116501	90.224449
156.101624	2053.057373
184.14444	73.533226
197.169144	51.305412
202.155258	3034.647705
212.137985	177.433517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221474
PEPMASS=321.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pareptide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NCC(N)=O)N(C)C(=O)C1CCCN1
INCHI=InChI=1S/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18(3)14(21)10-5-4-6-16-10/h9-11,16H,4-8H2,1-3H3,(H2,15,19)(H,17,20)
INCHIAUX=BXCQMQVEMFYKJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221474
SCANS=9991
224.136047	56.054958
303.176514	98.665344
321.19046	146.198929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221475
PEPMASS=336.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambasilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1
INCHI=InChI=1S/C21H25N3O/c22-20-8-6-19(7-9-20)21(25)24-14-17-10-18(15-24)13-23(12-17)11-16-4-2-1-3-5-16/h1-9,17-18H,10-15,22H2
INCHIAUX=DLNAKYFPFYUBDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221475
SCANS=9992
44.050907	107.424629
65.039429	3165.986328
80.048546	268.213135
82.065453	1406.139771
82.076508	50.887226
83.060188	135.142258
83.073669	509.438751
91.020935	71.930855
91.054489	5960.224121
91.06282	118.94754
92.049812	13701.128906
94.066208	236.845306
96.080681	817.585876
106.064415	198.730942
109.090523	165.013947
110.061646	100.587265
119.991051	16.743404
120.014709	51.35532
120.034286	50.353519
120.044533	65128.628906
120.057419	947.490662
120.08152	35.840733
120.212654	33.347084
120.363708	38.268036
120.75441	13.573132
120.851051	30.091991
120.85994	29.504118
121.360107	10.125046
122.060036	481.760834
125.107231	107.402153
126.114182	203.906479
134.096497	652.3703
172.113281	84.614357
215.155106	861.836426
217.170227	18374.515625
217.187881	47.856403
336.207214	1821.363403
336.22934	64.836296
337.197266	87.293884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221476
PEPMASS=333.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ancarolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccccc1NC(=O)c1ccco1
INCHI=InChI=1S/C18H24N2O4/c1-18(2,3)19-11-13(21)12-24-15-8-5-4-7-14(15)20-17(22)16-9-6-10-23-16/h4-10,13,19,21H,11-12H2,1-3H3,(H,20,22)
INCHIAUX=XBRNQRFNEAHCPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221476
SCANS=9993
34.85741	107.0
56.049835	1041.0
56.963917	79.0
57.070431	432.0
57.078957	77.0
65.038292	99.0
74.060211	2345.230469
74.072838	108.0
74.765175	42.0
75.0588	78.0
76.33918	95.0
91.055618	122.0
92.050194	268.0
93.068878	94.0
94.921974	141.0
95.01255	4399.0
99.657372	34.0
103.056335	178.0
108.045692	11.0
108.958572	31.0
112.037544	145.0
112.042534	56.0
118.064659	303.0
120.044472	800.0
120.08078	197.0
125.059799	95.0
131.124374	108.0
132.055832	87.0
136.076492	79.0
146.060516	92.0
148.075653	510.0
150.052643	120.0
150.366409	45.0
168.066788	83.0
169.088425	64.0
174.110428	106.0
184.112656	31.0
186.054321	156.0
193.086945	68.0
198.05513	73.0
204.064774	1265.770752
204.91243	44.0
205.075928	117.440643
205.283554	25.0
209.088272	86.0
209.095093	110.0
210.872574	56.0
210.984344	11.0
215.117615	79.0
230.083466	227.0
230.091583	80.0
242.081192	419.0
255.106323	59.0
259.102936	62.0
259.110504	109.0
277.119537	1041.0
277.128143	88.0
277.965424	12.0
278.772522	12.0
333.181183	54.0
334.194244	229.100006
336.212555	79.0
378.915344	11.0
643.282166	11.0
868.580139	11.0
978.973389	11.0
1087.333862	12.0
1179.855225	11.0
1203.205322	65.0
1254.521729	20.0
1258.619385	158.0
1258.669556	44.0
1281.25354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221477
PEPMASS=652.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxegol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5
INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3
INCHIAUX=XNKCCCKFOQNXKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221477
SCANS=9994
39.0252	213.401077
41.039516	292.794128
43.018986	219.731277
45.034531	584.514832
55.018509	158.933151
56.049812	430.097321
59.049877	9856.966797
59.055183	170.823669
67.054047	149.075195
68.04982	337.58783
69.033173	207.853516
70.065651	5414.186035
73.028374	152.504776
73.065079	242.050049
80.04953	631.488464
82.06517	1483.930176
84.081017	2808.203369
89.059982	677.148499
94.064636	267.220978
96.08017	555.423035
103.075668	5127.094727
106.064468	240.763245
108.081078	259.550903
118.064659	144.406494
120.08004	1239.547607
122.09523	241.384689
123.044525	174.936798
130.067307	191.64592
131.072174	188.130112
131.0858	237.025269
132.080887	304.785767
133.084793	177.123901
133.087906	142.622131
134.096893	335.472839
137.060272	188.631073
138.092209	401.022491
141.070068	142.935684
145.063705	249.540314
146.096039	860.733276
147.101334	1180.964844
149.060226	180.342957
153.070801	374.87561
155.084427	214.138458
157.063736	235.434662
158.067505	184.842239
158.096451	256.873413
159.080505	262.421112
159.103119	474.205353
160.050766	184.50824
160.111053	167.394547
161.059494	2950.611328
161.120483	2448.856445
165.070145	735.621948
167.085648	159.255722
169.064789	206.32869
170.095886	1644.512817
172.112198	4049.379395
173.056381	185.689178
175.06395	183.820023
175.074753	470.905975
179.085052	601.163208
181.06456	715.490662
183.079941	985.724243
184.050201	324.978516
185.059158	433.669373
186.091431	290.676666
187.075302	1140.780396
188.106705	238.866455
189.111343	339.721741
189.116531	266.004089
191.085678	352.89624
193.06575	1390.132935
195.079208	309.411957
197.059174	185.098389
197.093643	180.1371
198.067047	265.580811
198.092499	172.340271
199.075424	2315.735596
201.092255	305.043365
202.085297	364.377686
207.080582	331.138794
209.095886	266.726257
210.06575	260.788513
211.062836	218.263824
211.075439	10045.960938
213.090942	893.845398
216.101898	491.455261
219.081848	225.694138
220.076248	158.331024
221.096115	149.583847
225.078888	243.968948
225.091507	1774.295776
226.086517	222.976166
227.1064	180.063461
232.134064	468.643005
236.105698	162.924438
237.090912	937.064819
239.105865	1104.991821
240.140396	147.197891
241.121826	202.149521
242.11998	341.386505
252.101379	858.835449
253.109604	19134.367188
253.141251	146.792786
255.125885	338.073181
260.164398	683.866333
266.117706	555.202026
266.153595	264.31839
268.132904	5257.107422
270.112549	305.182861
276.141327	205.519272
294.149261	90365.1875
294.169739	2629.721924
295.135101	156.624557
296.16452	725.221741
304.191437	220.714218
312.159302	2329.782227
338.176788	1237.318115
382.200989	525.703674
392.246185	212.504013
426.224945	237.416031
460.289429	1599.86792
470.259125	275.970123
592.3125	156.814499
593.319214	1144.042603
634.31543	142.472183
634.33374	328.364899
634.360657	119853.40625
634.389221	2755.659668
635.106812	166.737778
652.369873	12150.712891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221478
PEPMASS=674.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxegol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5
INCHI=InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3
INCHIAUX=XNKCCCKFOQNXKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221478
SCANS=9995
82.039688	386.508789
95.046295	201.775269
111.041908	707.697693
125.057755	383.655975
139.072662	32.231823
140.081223	137.30986
141.05275	806.789185
155.069107	82.948357
156.077759	374.619598
169.082611	67.860901
170.091995	533.341248
199.093124	38.212273
200.103851	132.782135
209.0811	51.165108
213.106384	127.93
214.119919	84.997078
229.103958	79.222969
656.354004	42.320621
674.206604	56.999763
674.257141	68.413338
674.289673	70.460632
674.35144	28185.529297
674.381836	389.732452
674.40155	19.871443
675.206665	38.312008
675.411743	41.493599
675.425232	32.972404
675.904724	28.594215
676.664734	24.196659
677.986572	40.739498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221479
PEPMASS=390.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balofloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
INCHI=InChI=1S/C20H24FN3O4/c1-22-11-4-3-7-23(9-11)17-15(21)8-13-16(19(17)28-2)24(12-5-6-12)10-14(18(13)25)20(26)27/h8,10-12,22H,3-7,9H2,1-2H3,(H,26,27)
INCHIAUX=MGQLHRYJBWGORO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221479
SCANS=9996
55.055222	526.611145
66.047668	60.34359
67.054863	451.329865
83.073776	46.300949
84.080856	339.082245
98.096565	197.189056
148.054642	52.932205
150.058426	63.225079
163.039093	62.601311
165.046341	63.921589
176.050308	105.572762
178.052124	241.344543
186.059204	67.064491
188.050461	46.918571
189.056396	100.356247
192.044601	274.277191
195.089813	63.145603
199.043671	61.91787
202.065582	171.418518
204.045517	97.1912
204.080582	105.711891
207.067856	11.371696
215.060074	606.999695
216.079926	22.700617
216.106415	561.08844
217.040771	128.991867
217.075867	362.662598
220.06543	150.576584
224.093811	194.63739
227.060089	59.30579
228.087097	37.731319
229.078018	171.146606
231.057877	77.69339
231.093033	286.587555
232.075455	72.577545
232.11203	12.526214
237.068542	44.277992
242.084396	47.417274
243.093323	562.850708
243.128967	50.893772
243.92746	11.774494
244.063705	62.414665
244.100861	1820.332275
245.081711	48.138901
245.122131	50.881081
251.086014	78.467621
251.115967	90.436356
253.088974	58.560974
253.096725	59.754318
255.101898	121.430077
256.101959	266.226013
256.136627	122.646141
257.071503	435.260712
257.108704	2060.628418
259.08667	1378.207031
261.102478	727.898193
269.107513	205.851456
271.086823	396.729797
271.095428	77.29023
271.123718	2397.149658
272.094452	959.169556
273.12619	89.816521
273.787201	17.942829
274.107605	176.330978
280.119873	183.51181
282.117279	65.914291
283.123505	2211.97583
283.133636	98.31739
285.10376	930.956482
287.079865	485.5979
287.118134	424.869232
299.116028	1463.259033
299.122009	94.452095
299.13266	49.394577
300.126709	3717.068359
300.40802	15.398787
300.733032	11.744085
301.594299	10.038557
305.09433	174.582932
315.150635	5963.556641
316.163788	133.907257
316.34552	19.404711
327.117004	17.930218
352.164612	145.49411
359.140076	4481.182129
362.286865	14.873866
372.178925	25.486162
373.178162	27.912666
395.179688	30.437227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221480
PEPMASS=385.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH 32615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)
INCHIAUX=WOVRTBFSWOVRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221480
SCANS=9997
42.035164	234.443161
55.018108	421.473419
56.013687	227.802094
65.039108	178.793121
70.028984	1530.551392
72.044464	165.5495
73.029129	70.772018
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93.07045	1150.296631
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103.054329	12642.931641
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106.06543	4641.934082
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107.049202	3213.482422
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117.036751	84.989815
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117.070274	1644.128906
118.065392	5855.278809
119.049072	113.242828
119.073296	16423.232422
119.084572	28.963276
119.729752	21.51531
120.080704	22962.123047
121.022751	29.275663
121.065453	1397.372559
127.05426	533.630554
129.07373	99.367889
130.037292	10.114687
130.052658	65.446251
130.065231	52604.445312
130.07811	654.734619
130.395798	18.277596
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131.061417	297.317993
131.084091	44.962646
131.139694	36.369164
131.719711	18.572393
131.880066	26.483297
132.080872	5315.316406
132.093246	61.631493
133.0672	88.661591
142.065338	307.098297
144.080719	3204.771973
144.09581	23.943705
145.064194	193.642807
160.076187	578.39563
165.071869	133.982513
174.091599	444.67984
176.069962	765.909363
178.079254	480.971985
189.069794	87.469177
190.075363	264.295258
192.102264	3664.874268
202.078247	32.693333
202.087173	122.428383
203.08493	636.022766
205.101242	3564.496094
220.101318	151.963898
220.112793	1117.787964
221.984009	21.220512
222.019119	51.439545
222.128098	49092.402344
222.14679	434.914581
223.377014	38.088154
223.712814	35.099487
223.777588	19.888828
232.108414	66.356422
240.139297	837.32959
250.122421	378.837677
251.15538	101.037094
267.148651	777.658997
268.098907	70.803818
268.132996	30321.621094
268.608337	15.024632
268.694214	12.717058
269.185791	14.524488
269.635468	29.801228
276.136414	185.965912
279.147949	884.716614
321.15802	843.34021
339.154572	34.124611
339.170288	8152.803223
339.192413	38.878017
339.205597	59.665474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221481
PEPMASS=521.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zaurategrast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(Cc1ccc(Nc2c3cnccc3ccn2)cc1)NC1=C(Br)C(=O)C12CCCCC2
INCHI=InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)
INCHIAUX=KYHVWHYLKOHLKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221481
SCANS=9998
38.201626	128.0
40.065262	114.0
43.018593	200.0
45.033878	115.0
55.018913	2756.0
55.030663	111.0
55.054832	103.0
64.549042	114.0
65.038292	109.0
67.054543	1975.581299
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71.171288	102.0
72.83313	112.0
73.70697	116.0
77.037872	195.0
79.054588	2647.216797
80.04985	114.0
81.033684	512.0
81.070168	1473.0
83.086655	125.0
91.053848	1112.492188
93.070862	445.696503
94.063965	115.0
94.251411	100.0
95.047836	222.0
95.085724	3491.935059
99.014015	100.0
103.055244	173.0
104.050941	133.0
105.070259	1711.0
106.06485	618.0
106.078369	297.945923
107.049667	253.0
107.085945	1091.0
109.064125	155.0
112.431892	133.0
115.053268	163.0
117.070946	259.0
119.074829	361.0
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261.114624	418.129028
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275.136139	124.241486
287.127014	156.0
288.114288	1088.708618
288.130463	245.0
290.129944	232.0
291.124725	643.215942
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301.104828	177.0
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319.118622	2948.964355
320.112976	101.0
328.180267	119.0
342.10733	103.0
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352.146912	99.0
352.178558	179.0
357.207642	880.190247
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368.19397	110.0
369.207306	3300.741455
370.193573	575.336731
372.531342	105.0
379.189728	944.0
380.175964	106.0
385.205658	527.802185
395.186401	345.0
396.170044	112.0
397.203003	2752.443604
413.099976	140.0
413.197754	18999.839844
413.212982	110.199997
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413.454376	110.0
414.019836	124.0
441.19278	3099.204834
493.121796	478.939606
495.123047	295.072296
521.100342	195.0
521.122314	497.0
523.116333	247.0
1266.896362	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221482
PEPMASS=368.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiracizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(C)C
INCHI=InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
INCHIAUX=KJAMZCVTJDTESW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221482
SCANS=9999
42.034874	394.173401
58.065887	13659.118164
58.073296	78.707001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221483
PEPMASS=390.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiracizine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cc2c(cc1)CCc1ccccc1N2C(=O)CN(C)C
INCHI=InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
INCHIAUX=KJAMZCVTJDTESW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221483
SCANS=10000
56.050934	234.0
67.054131	256.0
67.058784	123.0
67.067787	25.0
69.057968	119.0
70.065071	776.0
72.081406	677.0
72.085793	93.0
77.038132	240.0
83.086655	77.0
91.053993	339.0
93.070839	807.0
94.063965	106.0
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105.032112	75.0
110.096008	12.0
123.103867	150.0
136.111313	211.0
138.12941	428.0
138.141739	116.0
160.04483	111.0
164.143341	4244.0
164.152008	109.0
164.160049	112.0
165.982193	54.0
182.154587	3504.0
183.080521	117.0
184.637283	15.0
205.130569	108.0
286.780121	35.0
390.181366	82.0
392.163177	47.0
392.222046	3914.640137
392.29071	22.0
393.916229	45.0
394.436951	34.0
394.480621	14.0
395.570068	21.0
419.650604	11.0
881.96228	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221484
PEPMASS=347.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=172489-10-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C2OCCO2)C=C(N2CCCC2=O)c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C17H18N2O6/c1-17(16-23-7-8-24-16)10-13(18-6-2-3-15(18)20)12-9-11(19(21)22)4-5-14(12)25-17/h4-5,9-10,16H,2-3,6-8H2,1H3
INCHIAUX=NJJPKIPOZSWUHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221484
SCANS=10001
38.017315	136.629684
41.039368	358.038635
41.043732	38.055614
43.019028	72.910423
44.013401	94.616081
45.03447	361.359772
69.033806	1757.405151
70.064751	86.96769
73.028801	647.460449
73.463577	49.158222
77.039253	24.362513
79.020485	12.239073
84.044998	82.524811
84.081413	68.485527
86.060371	1709.520752
87.044289	308.508514
87.058479	38.967445
89.022873	40.81036
93.06974	16.072409
98.060577	309.201172
102.04908	37.055756
108.052925	38.288921
109.064308	65.281105
112.074997	226.57753
115.054245	453.060303
116.051048	38.245716
118.041832	247.045822
121.089722	69.464874
128.06279	45.767696
130.041321	396.244904
130.064194	36.410954
131.04863	43.324051
132.057068	349.215363
134.035126	56.506744
143.049393	29.758904
144.05661	3609.641846
145.0513	38.253361
146.075439	56.323074
156.055405	56.242897
159.065857	86.395927
164.035309	20.754642
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171.04689	30.17387
172.051514	523.876038
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173.047012	131.848694
176.033981	427.328827
183.068817	18.18907
184.067169	32.547531
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186.094208	54.733185
187.059052	10.606975
187.114365	23.775702
189.075974	78.729393
190.049789	6417.478516
191.064178	30.682726
192.029739	102.332626
200.034729	43.368153
201.047546	62.414341
203.093567	11.789929
210.09053	32.981365
212.106293	24.241497
213.074432	50.564121
213.078949	328.931702
213.115417	132.464615
218.044952	2479.12915
218.053925	50.258846
218.069336	10.496053
218.080124	28.091482
219.087708	24.801657
227.09375	779.95752
233.107605	17.359661
235.063477	17.081512
235.072281	112.856056
236.056213	23.281857
239.091354	25.778906
241.091537	24.405657
242.105316	89.95359
243.075974	1390.010132
243.087936	79.952904
244.059433	71.636795
247.071625	142.487854
253.060135	49.419899
255.090851	35.908833
256.101105	41.335365
257.093628	300.272888
257.107849	36.090767
258.099487	356.088531
259.069641	171.26445
261.088318	262.162262
262.062286	27.297951
262.071442	1112.564575
275.099152	461.846222
279.096924	45.588123
285.086914	752.217896
287.065308	161.047363
287.102386	87.273712
301.13208	156.123428
303.096619	1097.391968
304.105621	29.963032
347.116302	54.240391
347.125153	851.369995
348.13147	13.896874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221485
PEPMASS=533.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221485
SCANS=10002
42.034714	123.451782
43.019104	65.509735
44.05072	797.9104
45.036507	162.677795
45.046848	52.533936
55.055489	53.521214
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56.980087	362.857178
57.033878	50.36256
58.066864	68.375374
65.040565	87.547493
66.033829	45.70219
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96.044441	284.883057
97.039185	60.212933
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111.055069	144.562134
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115.061989	119.325111
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120.081154	4255.734375
120.09008	94.046104
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126.01136	213.27626
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128.061951	638.836426
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141.070953	68.186424
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144.009125	67.753151
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148.076416	239.757736
153.069077	129.52124
153.994354	205.472275
158.027512	601.124207
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159.080276	230.102615
159.087189	57.743919
160.112137	6534.853516
161.108932	112.801224
167.027328	4223.447266
168.02919	69.444695
169.0224	158.59697
170.095978	328.51535
171.080429	420.959412
172.076233	378.528229
176.107483	290.457031
188.107086	4284.837891
189.091461	604.387878
189.099487	183.99527
194.038605	88.459251
195.022461	2806.605469
199.053452	7069.11084
199.064377	100.799202
200.105453	88.987572
201.05011	88.919731
201.103256	153.58429
206.117599	2702.028076
212.104889	62.210918
214.12439	44.146683
221.129364	250.491928
227.049408	860.463074
229.132721	72.093208
240.101761	62.355118
244.132462	52.644775
245.129028	84.170982
246.031219	66.524269
257.128387	227.867752
264.043243	418.434021
268.074005	204.316406
275.13855	890.741882
278.05777	74.670486
282.054688	110.378166
282.094086	89.880997
289.152313	86.236877
296.069427	315.250122
300.100861	97.421562
307.164734	314.461792
314.078583	152.352463
414.14856	82.767868
451.146545	95.351402
483.168762	69.14756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221486
PEPMASS=571.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221486
SCANS=10003
38.962891	110.312187
38.963825	251.723831
571.160278	137.41571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221487
PEPMASS=555.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221487
SCANS=10004
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555.188232	3017.917969
555.208923	65.186043
555.218018	15.628823
555.22522	22.021084
556.196045	98.754135
557.175964	35.657394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221488
PEPMASS=460.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCR-ABL-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCn1ccc2c(-c3nc(Nc4cc(OC(F)(F)C(F)F)ccc4)ncc3)cccc21
INCHI=InChI=1S/C23H21F4N5O/c24-21(25)23(26,27)33-16-5-1-4-15(14-16)30-22-29-11-8-19(31-22)17-6-2-7-20-18(17)9-13-32(20)12-3-10-28/h1-2,4-9,11,13-14,21H,3,10,12,28H2,(H,29,30,31)
INCHIAUX=HNAIZJDQDDXEGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221488
SCANS=10005
43.019325	89.348473
58.065899	67.03746
97.066635	48.820084
99.044487	33.624859
125.058914	18.785744
130.063675	37.713821
299.129089	38.199135
329.156921	22.538607
415.116425	70.146141
417.132782	1407.01709
418.155792	42.954285
443.147766	30.579487
444.149292	36.566341
460.175049	716.642334
461.174744	147.732468
461.255188	13.807606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221489
PEPMASS=454.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTZ043 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1
INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221489
SCANS=10006
100.191177	11.0
323.392273	11.0
369.726562	11.0
567.904053	20.0
606.536926	11.0
619.978577	11.0
789.74707	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221490
PEPMASS=432.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTZ043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1
INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221490
SCANS=10007
25.270712	90.963219
39.023411	495.792206
41.040497	268.721466
43.01889	250.567123
43.030319	503.767242
55.018303	1004.585815
55.029854	2707.596924
55.054977	7240.851562
57.035248	182.565231
59.049892	3380.34668
83.049461	42279.023438
83.059639	499.154816
83.545013	33.132347
83.662125	21.638792
85.06591	243.276642
101.060135	211.733887
112.969238	94.277115
123.080826	482.913086
125.071625	330.557861
141.091339	1877.546753
165.992828	86.120399
175.000626	138.505508
199.996674	206.601547
204.980057	270.029694
218.984756	66.916374
230.013214	148.120407
246.008224	332.526764
249.976151	165.613953
264.987488	400.624969
276.987671	421.075531
291.999817	17400.074219
303.999969	8690.516602
328.047119	203.312485
356.031097	321.094635
374.04245	5301.668945
374.06488	176.271881
376.041718	107.036308
386.084625	50.469666
432.082367	2504.097412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221492
PEPMASS=321.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lonidamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12
INCHI=InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
INCHIAUX=WDRYRZXSPDWGEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221492
SCANS=10009
72.985512	184.992126
89.038887	689.718933
89.04586	76.082863
98.999893	1129.257935
100.996742	94.524055
122.999596	4572.650879
123.013252	67.355194
124.013832	79.779968
124.615143	24.271494
124.997192	508.608521
132.961136	564.460449
134.960129	73.361305
158.854111	26.60144
158.868301	54.605194
158.924149	34.239548
158.947952	36.041191
158.959839	55.732517
158.966949	48.613956
158.976013	56826.347656
158.985031	116.818527
158.991684	319.913208
159.096542	25.883289
159.180908	32.68858
159.452316	25.836332
159.809189	28.23966
159.854935	17.262503
160.295563	31.259405
160.437698	11.24257
160.761902	30.508396
160.931213	20.443672
160.973114	8569.560547
160.98494	145.577209
161.551453	19.768852
212.035553	43.388523
268.0336	39.152256
303.007904	2167.418945
304.001648	55.102463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221493
PEPMASS=303.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lonidamine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1nn(Cc2c(Cl)cc(Cl)cc2)c2ccccc12
INCHI=InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
INCHIAUX=WDRYRZXSPDWGEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221493
SCANS=10010
104.448647	11.0
142.536331	11.0
333.456482	11.0
679.993591	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221494
PEPMASS=415.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-777469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
INCHI=InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)
INCHIAUX=JIYXOJFSPOFZPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221494
SCANS=10011
79.05397	169.147827
81.070068	1001.006348
83.029663	1705.034546
83.037018	76.071213
89.040359	167.69574
93.0578	79.94445
98.096931	2334.895264
108.08075	188.540314
108.732269	13.688012
108.789696	87.790802
108.941673	35.679363
109.007919	170.308838
109.019386	152.217392
109.03093	190.632645
109.045273	180932.59375
109.057259	9179.499023
109.347961	524.145874
109.354576	523.078674
109.515053	31.078531
109.587387	33.012794
109.652565	50.988514
109.690987	35.402752
109.716568	28.676971
109.875816	53.815502
110.066216	57.604256
110.330193	17.533295
110.497444	53.750427
110.510651	37.897301
110.967766	34.974972
111.849686	33.840443
150.090836	412.332214
164.071167	3098.075195
182.080948	150.189667
206.135696	260.749908
213.095993	60.397175
228.116165	336.002716
261.157715	227.393066
272.097382	87.745667
272.107727	21936.138672
272.129211	62.104576
272.137604	36.588398
272.587067	11.075562
290.12027	556.149963
291.121124	170.79245
351.185364	83.940773
369.196136	1471.007324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221495
PEPMASS=437.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-777469 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1Cc1ccc(F)cc1
INCHI=InChI=1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)
INCHIAUX=JIYXOJFSPOFZPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221495
SCANS=10012
109.045135	1367.799805
186.053116	178.404907
293.103882	354.955139
311.117157	4358.291992
312.100677	8252.132812
437.18634	741.116272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221496
PEPMASS=500.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-649868 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C(=O)N2CCCCC2CNC(=O)c2c3ccoc3ccc2)c(-c2ccc(F)cc2)s1
INCHI=InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)
INCHIAUX=ZJXIUGNEAIHSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221496
SCANS=10013
60.836197	11.0
72.147148	11.0
81.12986	11.0
101.060844	13.0
123.042892	74.0
164.121826	158.0
197.070572	90.0
215.59935	11.0
218.477737	11.0
237.144302	102.0
295.152039	58.0
366.884186	49.0
378.328583	11.0
395.454529	11.0
499.28656	54.0
500.141388	2314.755127
501.165894	24.0
501.869354	40.0
733.972046	11.0
1197.442871	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221497
PEPMASS=478.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-649868 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C(=O)N2CCCCC2CNC(=O)c2c3ccoc3ccc2)c(-c2ccc(F)cc2)s1
INCHI=InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)
INCHIAUX=ZJXIUGNEAIHSBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221497
SCANS=10014
24.743952	10.042006
69.07177	418.171875
89.039658	842.596069
98.096619	10875.294922
117.046417	63.89027
131.047516	234.396912
134.041885	313.024445
145.028229	33523.769531
145.040253	1178.835327
151.001022	5907.070801
178.991943	168.681519
178.997559	216.4552
220.022644	21164.193359
242.117203	1982.994019
317.11145	13447.192383
317.131195	1628.200073
460.149017	2845.956543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221498
PEPMASS=463.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amelometasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C26H35FO6/c1-6-22(31)33-26(21(30)14-32-5)15(2)11-19-18-8-7-16-12-17(28)9-10-23(16,3)25(18,27)20(29)13-24(19,26)4/h9-10,12,15,18-20,29H,6-8,11,13-14H2,1-5H3
INCHIAUX=ZMYGOSBRLPSJNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221498
SCANS=10015
24.116106	75.0
26.181522	123.0
32.343395	95.0
55.056301	69.0
57.033878	168.0
57.073029	122.0
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67.054932	90.0
69.035782	106.0
77.038025	129.0
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81.033691	78.0
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101.672798	101.0
105.07016	853.0
107.08461	932.108093
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135.081329	776.0
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145.064362	254.0
147.080551	735.0
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149.038559	71.0
149.094528	289.0
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157.099976	83.0
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170.068115	153.0
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178.072357	99.0
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186.095642	192.0
187.07608	200.0
187.112595	217.0
189.072739	86.0
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199.106445	93.0
201.099319	113.0
203.122253	92.0
204.110596	120.0
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205.103592	117.0
207.132965	96.0
209.097366	101.0
212.117401	89.0
213.127747	313.0
214.098358	80.0
221.091202	175.0
221.096558	113.0
221.136917	90.0
224.084824	88.0
227.109055	107.0
229.103973	95.0
235.108093	152.0
237.127365	50.0
239.107437	108.0
247.159393	110.0
248.125153	122.0
249.127808	349.554047
250.166061	101.0
251.145767	77.0
252.182266	73.0
260.117706	69.0
260.155701	172.0
261.126984	322.0
263.145905	89.0
264.148132	134.0
267.138	200.0
272.146423	103.0
273.126709	102.0
273.163025	191.0
275.144623	167.0
276.161591	126.0
277.1203	86.0
277.158997	444.0
278.167114	225.0
279.13623	184.0
279.158173	68.0
279.175659	558.229736
286.132568	208.0
289.158478	136.0
291.135956	174.0
291.174896	617.518799
295.169556	125.0
297.160248	68.0
305.148712	51.0
308.182404	60.0
309.145416	71.0
309.184082	111.0
316.17984	98.0
319.172333	132.0
323.188934	89.0
329.182587	84.0
337.209747	73.0
351.195618	86.0
369.201263	93.0
1044.910034	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221499
PEPMASS=461.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOTICASONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ANLWAEZHUOEOTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221499
SCANS=10016
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333.164001	102.0
335.113373	95.0
351.183075	301.0
352.111572	219.0
403.122986	227.894226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221500
PEPMASS=436.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-3030 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O
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INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221500
SCANS=10017
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348.141235	50.0
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358.063507	251.0849
435.269073	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221501
PEPMASS=467.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
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INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221501
SCANS=10018
55.055115	606.908142
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372.194672	5174.493652
389.222046	6383.76709
467.199829	35836.707031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221502
PEPMASS=489.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
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INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221502
SCANS=10019
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221503
PEPMASS=505.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CIWBQSYVNNPZIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221503
SCANS=10020
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274.132141	70.723221
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325.179047	143.419205
337.177704	1362.867676
355.19339	405.657837
393.206146	288.393494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221505
PEPMASS=432.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162137 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12Cc3c(C=C1CCC1C2CCC2(C)C1CCC2(O)C#N)n(-c1ccc(F)cc1)nc3
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INCHIAUX=YQAATVQBJZWIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221505
SCANS=10022
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120.081444	661.139526
121.101135	123.0
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124.055428	24.0
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225.094574	88.0
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305.143219	62.0
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319.492279	29.0
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338.760315	86.0
377.595764	57.0
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395.332733	84.0
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415.225555	63.0
416.215363	483.642853
424.011841	61.0
431.228455	43.0
431.293671	101.0
431.668854	64.0
432.125824	55.0
432.194397	70.0
432.21817	298.0
432.244293	25655.0
432.269562	257.364655
432.478516	33.0
432.547089	23.0
433.302002	71.0
433.537415	45.0
433.805603	25.0
433.900482	63.0
434.944733	25.0
435.236328	32.0
436.721893	52.0
437.010773	27.0
437.145386	30.0
440.056396	36.0
529.938354	67.0
720.549744	136.0
721.64209	107.0
780.03595	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221506
PEPMASS=385.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH 32615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O
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INCHIAUX=WOVRTBFSWOVRST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221506
SCANS=10023
121.061882	54.0
123.081726	103.0
143.143188	93.0
179.10347	95.0
181.084702	85.0
197.112991	88.0
253.141403	121.0
255.119354	98.0
355.60672	11.0
385.220886	94.0
1118.218506	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221507
PEPMASS=470.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-130686 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)
INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221507
SCANS=10024
43.009819	65.631958
44.002132	42.406513
44.038467	400.871429
45.022942	223.338104
56.040485	199.848526
58.05798	807.541077
70.057983	92.509735
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72.07579	1786.757202
84.0774	277.218658
86.093094	11416.001953
86.099945	182.632019
86.104935	167.892181
87.089615	79.106712
97.085609	54.736099
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100.109993	6494.657227
100.122711	93.533943
101.120903	61.99427
102.042992	58.531212
103.052162	161.699051
110.998215	58.807137
125.013916	164.051285
133.02829	33.378311
137.013351	175.934692
138.994171	521.775879
139.029907	631.201538
141.026276	120.48806
148.030396	70.432823
168.024963	176.606873
186.034302	107.425858
188.031784	47.018948
231.034439	31.746326
257.051636	489.378571
275.056061	63.013805
285.049377	281.674591
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310.027191	94.052864
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318.061371	452.026886
331.064941	40.978851
333.025238	155.139679
336.037964	172.765884
341.065216	74.982964
344.073334	431.886078
344.084778	69.883179
346.089417	83.756615
351.053253	191.564285
353.029938	2100.96875
353.047485	56.806179
353.065338	335.520325
354.036316	109.862831
355.024689	344.681152
355.055084	52.218884
362.085999	865.531738
364.034302	131.117416
367.045959	375.714203
369.062439	444.574158
377.047241	577.166565
379.046417	310.83551
381.018616	67.010223
381.060974	1706.291992
383.057343	742.146179
397.056	19282.144531
397.079865	254.05307
397.110046	17.717756
398.548523	18.966393
398.667389	22.285988
400.046234	91.576431
416.160645	41.89222
426.139374	13.087695
435.110992	59.186348
452.132416	498.359436
468.126404	64.51696
470.145233	9568.467773
470.166992	147.813553
471.720825	14.014402
472.193359	39.51207
473.281952	10.182947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221508
PEPMASS=337.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DA-8031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2(CCCN(C)C)OCc3c2ccc(C#N)c3)cc1
INCHI=InChI=1S/C21H24N2O2/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21/h5-10,13H,4,11-12,15H2,1-3H3
INCHIAUX=RCMIUWUYNFSCAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221508
SCANS=10025
43.029064	47.875042
45.022793	204.194122
46.053661	236.254532
51.013729	175.425476
53.03001	50.028507
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57.024956	223.670929
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65.032974	503.577545
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72.075813	275.197601
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84.076775	929.128723
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89.0354	212.148102
91.051399	7649.324219
91.062233	53.553257
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102.044106	99.493332
103.051109	819.045715
105.040527	133.113953
105.067825	632.682312
106.03904	424.977539
107.046761	425.856567
109.062721	407.230194
115.052742	1179.160522
115.063446	47.512665
116.048012	3015.086914
119.048218	216.744308
121.063637	26995.210938
121.07473	79.635361
122.18821	11.613242
127.053558	377.464203
128.048645	221.385956
128.061035	911.122742
129.068863	2233.85083
130.065002	549.228638
131.046921	278.28598
133.064026	935.029358
135.043076	214.68457
135.080399	478.06485
137.060181	455.563019
139.053085	549.872803
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142.064377	450.695587
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145.066742	101.478241
153.058838	168.293533
154.063858	1544.328369
156.080582	2870.537109
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158.072449	1748.882446
158.799347	10.896116
164.10556	45.588398
165.070221	107.452461
166.065109	5251.278809
168.080658	296.270294
169.053436	109.143883
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180.082199	143.12738
184.076004	1169.229614
190.065079	685.695129
196.098953	149.052338
202.078873	110.414749
203.071808	304.977142
204.088791	63.205059
211.121643	226.784836
215.07489	135.349289
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215.11824	34.992283
216.084366	707.361206
217.078934	60.852589
218.06015	66.407883
219.069519	318.86792
227.073288	889.572449
228.080017	967.011719
229.134247	333.809631
231.105881	492.13147
232.076813	290.180359
232.087723	97.934677
233.08342	1982.589355
235.064087	62.003628
236.107544	61.60696
240.080078	324.941589
242.096268	3210.048584
243.068451	52.250313
243.117386	44.892933
244.061707	70.87487
244.075134	1209.71936
245.097031	202.834564
246.091385	2016.396973
247.111649	672.228943
249.077957	130.081711
250.085724	773.709412
258.090637	327.601746
259.099243	6116.850586
262.121552	1265.964844
272.105286	122.719833
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274.134583	34.811291
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292.132874	719.830139
319.181274	386.650787
337.173889	96.315903
337.189819	2294.395508
337.211273	51.844299
338.1875	88.151482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221509
PEPMASS=459.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Motolimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C1=Cc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)N=C(N)C1
INCHI=InChI=1S/C28H34N4O2/c1-3-13-31(14-4-2)28(34)24-17-23-12-11-22(18-25(23)30-26(29)19-24)20-7-9-21(10-8-20)27(33)32-15-5-6-16-32/h7-12,17-18H,3-6,13-16,19H2,1-2H3,(H2,29,30)
INCHIAUX=QSPOQCXMGPDIHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221509
SCANS=10026
44.03862	115.595901
58.057537	71.568329
114.127136	1220.978638
371.431763	10.483285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221510
PEPMASS=620.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1187427 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1
INCHI=InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31)
INCHIAUX=PQCIYLDSCOZTFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221510
SCANS=10027
41.026588	118.19664
42.021564	51.874039
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57.062397	352.640564
78.029358	112.058525
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105.040909	145.056076
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162.067795	135.199234
165.070038	916.330688
168.09285	93.986092
178.073761	103.576431
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421.101532	61.277351
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436.131348	452.815948
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564.112976	100.550415
602.164062	144.161469
620.173706	2575.973145
622.169495	108.159378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221511
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sograzepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1
INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)
INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221511
SCANS=10028
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80.044769	74.181175
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252.100616	139.046524
277.108429	40.189121
278.079132	19.090759
291.085175	36.636787
305.167999	75.872223
305.175446	169.484772
306.16037	264.2742
310.165222	27.360081
323.185791	75.26844
333.168274	71.022118
334.141418	22.641335
334.15213	56.420547
334.159241	48.398438
351.180725	1852.011841
351.200928	52.948315
352.187042	113.005638
377.15683	37.183456
377.16394	127.328285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221512
PEPMASS=409.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOLIMASTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)
INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221512
SCANS=10029
39.010384	444.507904
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41.031681	95.157158
42.022873	141.579773
43.006763	395.827637
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86.104469	6810.416992
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92.046471	3474.633545
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109.370132	221.106857
109.37706	1193.093506
109.383514	1281.498657
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111.02562	151.210159
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114.08889	126.893608
124.074745	341.418671
127.074516	3891.828369
135.054672	11724.425781
135.065521	297.737183
136.071335	123.650238
137.059113	1807.535522
137.067474	90.290001
138.064133	116.240082
142.084991	305.044678
144.101532	742.336975
152.070724	348.213989
160.096786	1717.419312
161.099991	231.108566
170.081757	4580.046875
172.097961	283.160614
177.138977	1241.967773
188.09227	1686.738525
189.094971	124.789513
212.166153	740.726685
213.166763	92.898468
222.160187	1271.822876
223.161865	160.501373
240.161102	227.460953
255.169968	174.395935
263.142548	154.952225
273.175415	118.430214
273.183685	462.704559
302.222229	194.573074
348.228699	785.336365
348.238922	189.564789
349.22876	273.935364
363.240753	84.147758
376.223083	258.608734
377.224396	98.963409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221513
PEPMASS=431.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOLIMASTAT [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)
INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221513
SCANS=10030
81.066528	57.723175
109.072876	43.662174
131.056976	38.224903
146.059036	48.434479
231.149307	308.752441
244.143661	84.478271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221514
PEPMASS=421.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRIFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O
INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221514
SCANS=10031
36.993408	320.752594
39.010036	1325.178833
41.02652	3295.230469
41.032288	65.683395
42.021671	356.277435
44.03931	352.177948
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58.057537	72.119263
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72.0411	81.165001
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95.048019	60.794575
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164.050171	208.832458
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168.112427	191.616028
168.199036	11.362145
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170.103668	5178.615723
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182.130386	138.957031
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192.117462	51.554466
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208.116013	20.601835
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236.150742	245.737091
238.122498	200.457382
238.166138	22042.523438
238.184708	91.881203
239.181732	101.110603
239.189606	45.801476
239.278229	19.576439
239.304764	19.027287
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264.134827	209.248642
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307.18042	34.292599
350.187286	10994.907227
350.208038	89.683571
351.551819	24.805925
421.236023	4821.763672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221515
PEPMASS=412.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balicatib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221515
SCANS=10032
39.00948	148.83873
41.026253	169.863815
42.022572	67.909035
43.042931	211.220032
44.038544	2204.355713
53.029884	75.438995
55.046169	860.416565
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70.059654	563.189453
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72.075653	294.404175
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79.050041	523.368347
81.066048	4345.944336
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120.042114	135.690765
120.079872	3905.256592
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204.162903	213.584579
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229.130997	129.489426
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248.176025	2574.84082
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258.159637	517.673828
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410.254181	1238.232544
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413.607635	24.461071
413.801361	27.397406
413.851654	19.72397
414.02179	17.765755
414.932495	31.141344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221516
PEPMASS=507.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ixabepilone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
INCHIAUX=FABUFPQFXZVHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221516
SCANS=10033
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320.167297	9899.251953
324.216064	190.177216
330.18866	785.672607
332.167847	304.86969
332.204071	4890.946777
337.158325	668.219177
358.184296	544.95459
360.235901	423.365997
384.236206	813.371216
402.245789	6732.418945
402.267639	169.949203
420.257843	2242.166992
428.260864	766.678223
430.242676	468.263306
471.270416	483.908173
489.277649	971.038513
507.288635	4730.247559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221517
PEPMASS=319.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VSN-16 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)
INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221517
SCANS=10034
39.010353	134.673706
42.022205	425.140167
43.006157	147.902969
43.032368	82.933472
44.038425	6109.234375
44.044556	65.93206
46.054745	3626.573486
55.010162	685.327148
55.033989	82.044807
56.005196	336.643616
56.042042	92.456543
57.025631	78.157791
58.057575	2562.675537
59.04224	169.461075
60.909813	72.287964
65.032463	391.59375
67.048485	1242.194214
70.059525	535.97644
72.039261	43445.222656
72.049225	795.634583
72.285828	88.616432
72.291176	58.679733
72.473694	17.813148
72.672905	17.580318
73.03614	264.403625
74.055557	68.980621
77.034203	320.879852
79.04985	384.50235
81.031128	29.499119
84.076515	146.104034
86.056793	89.830261
86.978294	54.570778
87.06427	3878.050049
89.03524	153.299896
90.043655	241.589844
91.0392	17.076881
91.051094	15348.447266
91.062599	11.481375
92.059059	109.407211
100.072426	80.788826
103.053085	404.295807
105.031799	551.891479
105.067963	353.576447
106.06292	94.46019
107.047592	515.289001
108.07798	170.5159
110.094223	108.13488
114.089165	150.559113
115.052544	4743.746582
116.048096	1086.745361
117.068695	3367.368896
118.039673	430.350494
119.013596	61.509853
119.047974	15227.654297
119.063545	59.826035
119.084343	51.817307
124.110283	48.339069
127.053101	2416.852295
127.079575	37.538445
128.060944	12638.546875
128.074265	165.093231
128.126694	14.243024
131.049622	257.723328
131.084061	1183.68811
134.096481	208.8078
135.043198	353.433441
135.078735	66.316948
141.069321	1135.541992
142.040497	259.19458
143.048325	2419.975586
143.060654	202.959198
143.068008	10.070728
143.0849	4404.537109
143.096069	101.474617
144.065414	94.883194
145.06456	810.305542
145.100952	3405.390137
146.097839	67.031845
147.080811	93.013222
150.089844	189.51593
152.060593	527.670227
153.07016	2572.356445
154.06514	29.266289
155.04866	2192.494385
155.059189	679.967346
155.084839	2488.170898
155.098709	80.237846
156.079712	300.8591
157.064178	2082.011719
157.101379	78.549026
159.100021	57.04903
160.075424	86.992455
162.091049	2097.649658
165.070724	91.469246
166.07457	72.367584
169.063217	88.11438
170.071091	124.557259
170.096176	589.252136
171.044312	136.713928
171.080292	6989.519531
173.057266	99.308426
173.095825	2441.03833
174.090424	95.288826
180.084259	77.614731
181.064178	214.604156
183.080124	740.293274
186.088608	98.595329
187.098785	46.225018
188.107605	456.890198
189.091095	109.718613
190.122147	119.519562
198.091492	460.06424
199.021362	20.658546
199.075333	10860.341797
200.105759	362.000427
200.113647	35.463135
201.091507	1173.147583
214.121735	164.384644
216.101974	26.333179
216.137604	2797.320312
217.085556	103.212608
217.151718	55.510906
228.137115	232.819199
243.148453	2189.349609
244.133301	8931.753906
256.132965	1448.772583
262.143799	957.557129
301.19165	1610.230591
302.200226	228.965942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221518
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221518
SCANS=10035
42.021564	147.425797
55.046867	109.725739
56.040573	44.823505
67.048485	1413.600708
69.064331	78.708504
79.050232	419.685669
80.046074	159.049728
81.04026	341.012634
81.065948	570.068054
82.060928	297.898163
84.07679	1164.861938
94.063118	255.978561
95.057289	151.011627
95.071014	141.430603
95.083321	332.548004
96.078003	4310.5
97.075172	103.795151
98.095108	330.105865
106.067986	113.05574
107.070747	436.86734
108.066147	244.284164
109.064659	56.670982
110.094337	2920.425049
111.090157	475.835236
121.047188	62.780571
121.076408	121.223602
122.094711	269.692749
123.078316	56.723911
123.090775	4075.267822
127.034241	869.022766
133.078583	114.296204
135.091309	1159.895752
136.052902	51.567726
136.098495	2133.400146
141.0504	678.028992
142.045288	184.834167
148.053268	62.209354
153.036987	141.039871
153.049545	891.898193
153.058182	45.729824
156.061752	1680.804199
156.0728	91.751129
164.044205	93.071693
165.049545	62.90546
166.044785	98.034859
168.061111	1650.622803
177.048538	91.065681
179.064011	111.205254
206.075363	87.254639
217.083588	165.730835
218.084518	98.331238
222.109116	7027.615234
223.043427	27.081131
234.108566	2030.922607
246.106247	56.198315
251.115692	100.175247
251.135513	50418.503906
251.155457	312.178253
251.687454	33.125259
251.752243	23.108088
252.106659	163.844879
252.116837	135.556091
252.126556	110.154839
252.268295	45.442947
252.565292	16.733524
252.608536	11.520485
252.726791	15.457379
252.872742	16.358591
262.819458	23.338652
263.135559	51240.554688
263.156036	325.045654
263.166321	24.522076
263.607269	22.983196
263.617493	23.324986
264.721558	41.356365
264.812256	30.370596
265.032104	16.995836
265.143738	294.125549
265.731049	11.580217
279.130646	3034.164551
290.093506	88.758034
307.124969	13076.787109
307.13559	126.172165
307.145691	61.247818
307.176849	32.090893
308.391968	30.747623
375.180817	294.22464
530.236023	839.377991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221519
PEPMASS=310.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=88046-00-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1
INCHI=InChI=1S/C15H19NO6/c1-8-11(14(17)19-3)13(10-7-21-5-6-22-10)12(9(2)16-8)15(18)20-4/h7,13,16H,5-6H2,1-4H3
INCHIAUX=LZGBGZKCNXANHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221519
SCANS=10036
39.009693	59.013195
45.023544	53.048515
55.046291	72.550003
58.952122	47.092133
65.032867	44.351727
67.048309	48.960861
69.027184	14.537017
77.033478	144.194672
79.015976	33.90229
79.049561	190.312393
83.045921	50.741699
85.025314	40.980618
86.032997	72.746056
91.052422	79.145798
93.051712	49.387035
96.01696	42.843811
99.040558	118.51458
104.04718	33.968632
105.055641	146.724808
106.06321	162.023102
117.032089	24.093708
118.063461	180.601791
119.048347	39.181957
120.07933	158.765854
121.050377	146.65094
132.043777	306.067932
134.060501	78.947197
137.058762	72.378922
140.070236	35.282436
146.059921	123.713951
148.074295	60.683224
150.055557	46.880932
151.037888	34.781494
160.038651	41.007473
162.057297	64.323128
163.040909	75.927391
164.070618	145.176041
174.056015	241.578812
175.078125	41.545059
177.057266	35.426865
180.101273	50.927158
189.052689	23.452869
190.086365	99.375885
192.066376	448.804657
192.101059	47.98196
195.064941	54.933594
202.048492	62.414238
218.07988	80.540527
218.086792	28.968975
224.092697	548.911377
248.092865	47.36713
250.105148	16.058775
251.113342	55.968266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221521
PEPMASS=328.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]
INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221521
SCANS=10038
42.022274	147.022507
55.046238	164.913483
56.041656	153.803635
59.042747	22.747297
67.023949	53.671787
67.036049	50.122566
68.006508	73.405045
73.059219	24.475655
82.061081	482.931732
84.039742	43.971497
86.056702	27.452019
90.043625	59.336884
95.021683	21.870152
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106.063789	86.180939
111.06488	50.176609
117.055954	1621.775146
124.060417	36.723625
130.064362	648.225098
134.060333	68.230804
142.063629	40.023796
147.091507	65.017662
151.086792	93.160385
151.096863	44.429901
152.058258	94.98188
155.045197	41.273689
155.059631	369.605377
156.067108	193.073608
156.082764	65.48777
161.068939	260.148712
165.100372	57.768444
168.080917	46.89064
169.075211	59.527431
175.083664	77.475258
178.073425	46.501301
179.081024	511.826385
183.089951	115.580421
183.112381	38.836105
185.07016	75.053894
193.095108	85.72654
197.09404	33.607048
208.085907	94.461426
211.086975	51.133629
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225.092285	41.442116
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240.113388	542.005981
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254.084702	31.550615
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268.107178	2742.820068
268.116638	30.872677
268.14389	53.529072
268.147827	14.10763
269.102844	12.442901
269.122559	42.642536
296.129608	31.46512
296.139191	199.626404
310.154175	38.572506
311.161804	339.18631
311.171326	46.469578
328.1651	74.503189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221522
PEPMASS=509.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=argatroban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1
INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)
INCHIAUX=KXNPVXPOPUZYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221522
SCANS=10039
43.01804	57.711411
56.041214	140.51799
59.040176	75.921837
60.048729	450.333496
68.043694	48.431492
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70.059692	8309.777344
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73.058655	49.328762
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84.077477	31.201183
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87.075729	277.753082
91.051353	163.351456
95.057358	89.476387
96.077759	43.477409
97.036842	28.566774
97.073654	143.949066
97.087257	33.966099
98.058189	78.587837
98.094124	1879.235229
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100.073837	41.761059
101.093788	53.423683
104.047165	729.794189
104.052086	25.538343
106.06282	58.984894
110.070648	65.181152
112.085358	5232.908203
112.093185	100.499969
112.101143	39.295567
113.069733	107.374886
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114.053352	98.122993
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115.08522	152.248032
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117.055557	37.048569
118.063469	56.632969
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124.08654	91.256454
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129.068054	89.261238
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131.07251	225.070816
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141.081436	30.314022
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146.111908	35.210449
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148.111084	403.343903
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162.090942	1273.303101
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177.139069	41.726303
179.154251	172.674133
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194.164536	44.910965
195.042343	43.649105
195.149353	93.471947
209.07048	1479.193359
210.058517	313.682953
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220.038452	81.248306
221.131592	25.249432
221.176392	111.269745
223.14592	61.362865
226.121002	37.029995
228.068634	129.479736
237.065216	2778.155518
237.106339	30.826946
237.171005	177.914474
238.060959	64.371422
238.201431	46.513252
239.06163	31.071671
239.14006	155.471466
240.172821	36.279125
254.196213	178.781082
263.151917	29.633423
265.165771	115.928658
279.116486	58.875977
282.191589	128.491211
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299.115082	26.003017
304.108215	163.090866
304.11618	55.586662
324.136353	48.021042
338.161987	25.49729
338.167938	27.291224
342.14917	31.658356
367.135315	36.076939
367.143158	312.429047
384.153992	45.960667
384.16983	17928.716797
384.191254	127.834564
384.196442	55.561451
385.148163	25.785671
385.188507	25.754318
386.167938	448.419067
492.22702	40.4128
509.248688	49.100399
509.254089	703.576355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221523
PEPMASS=529.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ixabepilone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
INCHIAUX=FABUFPQFXZVHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221523
SCANS=10040
95.084129	28.779573
341.168091	54.615822
359.179749	34.214016
429.180969	349.484589
459.267181	29.289892
529.251587	36.639709
529.269775	592.284607
530.283203	125.889198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221524
PEPMASS=520.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUDOTERB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
INCHI=InChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38)
INCHIAUX=PRXZOPNJRFEGRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221524
SCANS=10041
50.005203	43.786327
51.014263	254.587051
65.032417	991.349365
66.027122	83.508911
77.033852	147.945297
78.02951	3912.039551
78.036758	82.738678
79.036911	93.734756
80.045921	177.533875
91.051033	101.180748
93.053741	49.821751
101.035454	40.868359
102.976028	41.182411
103.051949	20381.230469
103.060844	176.368805
103.134346	29.891451
103.903648	22.845795
104.047386	7333.604004
104.060326	87.140411
104.547035	22.11594
105.030693	150.899673
105.042679	279.006073
106.019089	24.996933
106.026863	11265.125
106.036476	102.990311
106.043449	59.193722
107.020294	27.346865
115.053116	257.421478
116.048439	29.466311
116.056915	44.072193
117.055351	63.88541
117.067886	349.561066
121.038383	266.936859
123.055161	63.22662
127.053185	5290.404297
127.062004	33.879375
127.067963	34.877762
127.075691	38.402271
128.060928	7945.727539
128.075027	97.015205
128.0811	28.848869
129.045273	28.411818
140.049484	205.196701
140.749893	18.598667
141.069229	10356.041992
141.081223	77.446045
141.08699	29.050087
141.092377	23.599085
141.791656	18.77841
145.063553	724.30896
145.072784	39.034634
151.053406	204.488983
152.04892	145.292511
152.060135	89.674614
153.057129	1113.338745
155.059692	827.002808
156.080856	409.313995
158.096298	1422.111694
166.065613	196.224594
167.072998	3393.365967
167.081451	42.128368
167.088699	32.357708
167.988205	22.818209
168.032349	30.136215
168.041641	43.626167
168.062042	76.255135
168.080765	66991.5625
168.096588	528.1698
168.106262	35.859352
168.922501	28.71998
168.95491	26.822418
169.031921	25.279881
169.065521	35.449326
169.069443	50.671906
169.113022	18.620922
169.168488	19.399702
169.21225	18.55463
169.930588	33.575542
170.09343	324.592926
179.061798	41.275818
180.055313	28.549667
183.088303	58.392921
183.093231	121.580696
184.099243	965.301086
185.095337	76.102158
186.091476	2141.855713
187.086227	58.364307
222.092422	31.257994
245.108612	54.785557
247.123474	56.172901
249.102554	182.235794
249.109787	29.741907
250.104004	37.288094
260.11734	78.746346
262.13269	184.286285
263.117798	256.120331
264.120117	83.442375
272.110168	30.412067
272.120972	189.144745
273.10257	137.447342
274.102631	28.510025
275.10556	22.526541
276.106812	25.072645
290.055603	19.338474
290.093964	33.841606
290.104584	22.31744
290.110626	65.556824
290.128418	33122.070312
290.148712	190.85289
290.172699	20.500738
291.457001	19.05094
291.544739	18.38949
292.125366	44.077976
292.144806	94.061508
292.365906	18.640448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221525
PEPMASS=267.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1(C)SC(NC2CC3CCC2C3)=NC1=O
INCHI=InChI=1S/C14H22N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,15,16,17)
INCHIAUX=YCNCXQNUXCHRRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221525
SCANS=10042
35.984612	24.169344
36.12355	23.774012
36.993439	42.878826
38.003063	44.680271
39.010262	336.607452
41.026653	921.636536
43.006741	33.67141
43.017864	84.859215
43.042728	33.674946
53.029888	525.53479
55.041626	23.406685
55.046116	5604.79248
55.049915	25.271687
55.057068	28.779951
58.988041	157.98674
59.984173	136.575882
61.005169	36.151161
65.032494	826.762939
65.038643	28.064606
67.048492	14850.958984
67.055954	205.008087
67.060936	35.82024
67.569214	10.962019
67.858109	13.262077
67.991577	33.172215
68.063454	19.165058
69.064293	2211.29541
69.069862	40.350811
69.075806	15.496365
75.023392	26.930841
77.012039	220.216278
77.022881	29.364328
77.034592	725.581055
79.049393	334.611664
80.058342	672.332275
86.093292	47.269016
91.05162	762.381042
93.041641	41.882168
93.067162	3588.341553
93.073921	104.695084
95.043846	22.901337
95.05265	21.344036
95.064392	34.340408
95.075073	41.654991
95.082962	22571.283203
95.094398	153.956284
95.101799	30.23905
95.837708	10.116378
95.974342	12.971171
96.018082	11.242071
96.209755	13.560183
97.062439	2409.58252
97.067451	16.238518
97.072853	69.830185
102.99453	164.205811
103.051666	37.430603
103.055786	233.975815
103.062576	23.580462
105.044701	38.049828
114.089462	155.856674
117.0112	26.067997
130.017365	73.596794
131.026382	1301.076782
131.036453	33.971039
171.093658	42.750546
173.074158	8067.505859
173.089493	43.202633
175.071213	66.501984
225.100464	34.39352
225.106445	58.323677
226.113754	19.358486
267.152893	6952.170898
267.166473	33.617908
267.174103	14.638123
267.184235	21.625069
268.168396	23.27495
269.147125	51.525269
1198.909302	20.95303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221526
PEPMASS=439.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 67580 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
INCHI=InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3
INCHIAUX=VWBOQFANCXZMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221526
SCANS=10043
68.044846	70.372757
69.050827	139.403488
70.060783	100.526779
91.050987	282.55365
106.063187	161.12793
107.047478	68.557983
115.052155	100.099915
121.06472	468.925568
131.04834	133.055161
134.059036	329.436401
293.173889	65.135399
439.239014	2241.400146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221527
PEPMASS=565.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PLX8394 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2
INCHI=InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)
INCHIAUX=YYACLQUDUDXAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221527
SCANS=10044
59.040901	13.575051
94.067818	10.218297
208.12085	10.672037
412.101501	30.266369
563.282104	19.51446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221528
PEPMASS=543.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PLX8394 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2
INCHI=InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)
INCHIAUX=YYACLQUDUDXAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221528
SCANS=10045
68.043869	169.109741
68.049957	20.106356
70.060158	141.042908
88.051407	25.715998
89.05899	21.321354
90.032944	31.354454
90.068184	1495.19812
90.073601	21.021484
101.016678	50.442112
119.059425	104.470116
128.029846	5331.071777
128.03952	49.019524
129.037704	77.413879
129.045517	37.270893
130.045074	158.764236
130.047714	41.964516
142.046783	28.113585
143.053192	19.188225
146.04126	25.910568
152.017242	306.536438
154.046158	103.931969
156.025146	806.203613
156.034119	23.900986
169.039062	40.361809
194.036911	25.940756
212.106873	34.939449
213.089188	22.187208
217.973022	26.098124
235.099442	21.325642
236.096863	37.019695
236.105545	2090.867676
236.118805	33.022198
260.095734	24.501053
261.076477	73.25029
261.103271	65.611633
262.083588	27.377243
263.092316	1480.434082
263.101471	98.412201
264.087677	31.49439
264.102997	28.461924
295.080383	22.818987
296.061401	44.710724
298.887024	19.273338
303.062958	31.185551
303.068115	101.401344
304.070648	20.271219
315.101135	28.637362
323.076752	49.780163
329.072845	38.778568
330.11441	34.540272
341.111633	21.094109
342.080658	47.807178
342.101501	20.184202
342.115662	210.103088
343.098236	88.170197
343.123505	60.270195
344.099823	24.095737
351.094147	23.388536
352.092285	37.278595
359.120575	69.024284
360.115265	19.699957
361.10849	56.251896
362.086456	74.957199
362.121063	1580.665894
363.107758	94.887283
363.130463	38.787643
365.107513	42.430065
369.09848	132.446198
369.102814	77.215134
370.109711	3704.698486
370.136963	37.800144
370.169556	20.698925
373.086426	59.496769
373.091095	121.538834
374.095734	34.876118
375.091431	77.107254
387.111481	86.763763
389.057526	25.466217
389.106873	133.467911
389.879639	50.560703
390.069061	39.578571
390.080322	18.63764
390.097687	76.910385
390.115875	27525.066406
390.13092	26.744211
390.140778	105.510414
390.368805	25.08946
391.093048	23.659496
391.455627	18.819918
392.113586	112.373055
392.129028	148.969513
395.098938	29.170881
406.110382	972.505554
407.12793	28.939344
410.084747	78.136925
434.071472	276.026459
436.066284	88.017357
453.512482	24.288155
454.015106	18.763939
454.060089	69.991776
454.077606	11075.47168
454.09845	33.68224
454.106842	69.950325
454.114929	29.920738
455.104309	46.458347
456.073029	73.441711
456.089966	75.167572
479.183807	35.74789
543.119141	30.875589
543.141907	1743.276001
543.167236	18.894903
544.163025	21.692244
545.136475	39.413948
545.155518	30.581863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221530
PEPMASS=470.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221530
SCANS=10047
38.002056	50.234917
39.010353	134.897339
41.028412	214.456345
43.009056	23.215788
59.042061	83.367645
66.396606	40.482624
69.028084	959.481628
69.035011	56.48674
71.06591	140.68158
73.999275	125.478371
86.057579	196.222931
95.083527	43.015568
114.053398	50.597176
121.063591	15.598548
123.040199	50.942848
150.03302	72.696991
152.061966	56.917519
156.005981	70.745499
170.06073	52.624435
176.013748	215.654633
179.70491	17.854387
179.94252	28.648064
180.00975	40.207878
180.066864	107.929153
180.081039	76965.828125
180.097687	546.708008
180.180817	35.856899
180.191422	31.067459
180.22821	25.233854
180.4702	12.442157
180.479004	19.400248
180.784393	45.606857
180.822617	30.937859
180.913681	36.466751
180.974457	26.608213
181.072571	59.151886
181.139206	11.03189
181.151978	40.383102
181.187943	17.720331
181.197433	29.986124
181.248856	18.19754
181.897675	24.96909
182.426697	16.818037
182.861481	33.3298
190.06514	11689.480469
190.078278	17.205994
190.082352	52.280838
191.615204	45.890968
207.091782	3984.0896
207.104355	61.410896
208.075455	6464.10791
208.507141	11.502115
218.059814	9653.503906
218.079849	88.826889
223.086456	277.688354
225.102356	1586.684448
225.113312	27.414251
235.084961	62.00013
237.102402	92.761696
246.053162	441.248871
251.081833	5492.782715
263.081024	227.637787
265.13327	1098.367798
293.129303	1719.440796
321.12204	717.436584
321.132294	46.682594
321.142578	46.853886
452.13504	111.761086
469.275146	39.703522
470.152039	240.699951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221531
PEPMASS=492.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221531
SCANS=10048
165.085663	15.67155
247.084793	52.339088
492.132141	5477.139648
492.159973	17.453321
493.084686	32.756397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221532
PEPMASS=489.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anti-inflammatory agent 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221532
SCANS=10049
142.063629	75.697716
489.182617	184.860565
489.311798	118.607918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221533
PEPMASS=467.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anti-inflammatory agent 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221533
SCANS=10050
55.046097	434.359467
67.047966	1054.941162
81.065964	478.1539
89.036034	400.361725
91.051239	475.190125
95.082634	505.837494
101.038361	122.248047
105.031624	82.098808
107.046867	1918.959595
109.097984	318.454773
113.74868	32.357292
114.816582	43.821522
114.90522	33.631096
115.052689	19644.025391
115.807159	24.628546
116.047958	3870.674072
117.065308	91.151062
119.048416	38.622402
128.048294	1861.473877
129.051971	153.96254
130.063416	1639.078857
130.075363	145.779709
133.055008	98.563896
133.063919	606.223267
134.069092	80.409668
140.048584	4812.4375
141.081696	101.767776
142.031616	258.94516
142.053131	167.135284
142.065018	117996.289062
142.078247	3245.564697
142.410812	165.265869
142.729385	30.497753
142.773651	56.168659
142.849731	133.966705
142.955658	127.403564
142.967041	67.228508
142.988403	203.614532
143.023026	136.733337
143.035736	223.807739
143.044296	113.990334
143.051788	401.842346
143.0728	413301.1875
143.086945	23802.763672
143.143967	38.786972
143.162125	17.269604
143.174042	175.684738
143.184189	104.446678
143.419128	672.353394
143.426498	933.425598
143.626099	53.056305
143.797394	28.449955
143.84259	17.622629
143.868317	47.606709
143.91716	91.625656
144.04364	30.849253
144.050232	25.73884
144.160919	24.830736
144.256912	50.608402
144.279327	43.004337
144.313904	31.711969
144.326202	27.234283
144.40097	82.68853
144.488678	18.78166
145.064621	173.268829
148.038635	208.180603
159.080841	345.418884
160.0755	3826.303955
160.090958	152.187485
167.07225	433.163635
201.126846	401.045471
205.087646	173.030838
218.097382	211.582397
219.104248	35.890583
220.112122	416.28009
230.094833	80.218437
235.099457	914.482544
236.102188	326.734711
236.11113	235.699081
247.087051	56.958042
248.107178	27499.828125
248.120544	329.121399
249.433823	49.113033
261.113373	98.234489
262.120911	323.476898
274.111359	142.938614
275.090973	163.082184
276.104187	71.193977
291.108185	117.196091
291.113831	399.111115
292.11792	170.645279
302.158234	87.194016
344.185577	55.365788
344.201263	18781.951172
344.21582	221.57605
345.186737	70.944611
345.219208	144.125778
345.56424	21.867796
346.21167	233.468369
347.542694	29.743135
370.207092	27.421923
371.211853	2339.811035
372.19574	4773.78418
389.221985	2705.420898
390.205719	351.165009
391.210266	219.549911
392.211975	75.228531
466.943481	39.501381
467.200623	20754.125
467.231812	81.891548
468.604401	42.229267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221534
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221534
SCANS=10051
46.638931	56.808514
51.012897	104.768433
65.032692	502.447083
68.991768	1548.400391
77.034363	1883.105835
79.050301	2277.942139
91.05127	2714.020264
93.029953	465.695435
95.046555	1341.487793
103.052589	489.47348
107.047066	5164.34375
119.047333	388.061096
121.027229	10860.114258
163.038879	21479.121094
163.064377	24.593473
175.039017	4528.215332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221535
PEPMASS=557.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221535
SCANS=10052
45.022758	273.0
59.042061	57.0
71.080864	133.0
89.055054	62.0
137.131317	134.0
149.059235	91.0
205.092407	76.0
315.186401	11.0
325.157074	114.0
394.203094	65.0
438.215851	1418.082275
456.348633	77.0
464.194824	174.0
465.777832	28.0
555.723328	11.0
556.372803	86.189186
557.239502	354.692444
557.256348	1351.307617
558.272888	128.207687
558.279419	76.0
559.235046	32.0
559.57312	12.0
559.818298	46.0
560.848145	37.0
655.447449	11.0
689.196228	11.0
718.915771	11.0
792.143555	11.0
825.389343	11.0
1144.897583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221536
PEPMASS=535.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221536
SCANS=10053
55.046959	260.050201
67.048531	2047.728516
69.064476	779.736328
77.034286	427.301697
79.050392	1150.641479
81.066078	4266.675293
81.075684	159.647858
83.081696	641.875
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91.051331	378.77063
93.067368	7930.649902
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93.134506	30.060387
94.060349	331.967438
95.083031	339.01593
105.068085	164.977875
107.0839	5102.07959
121.099854	2366.452148
121.108528	80.643883
131.05867	156.030075
135.116684	577.120544
136.037857	114.480865
149.111694	19.104622
149.132217	18453.501953
149.151855	57.5835
151.378296	11.0
223.086746	2485.233154
224.080017	174.321976
250.098328	920.096191
268.108521	199.319839
343.217468	280.362091
371.210938	7034.425293
371.229065	219.991806
398.222412	9970.131836
399.206787	1771.468994
416.232971	33131.257812
416.255371	349.456696
416.836975	23.625746
417.553986	31.333996
417.630493	27.104622
442.211945	832.264587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221537
PEPMASS=409.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOLIMASTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
INCHI=InChI=1S/C20H32N4O5/c1-12(2)11-13(15(29-6)18(26)24-28)17(25)23-16(20(3,4)5)19(27)22-14-9-7-8-10-21-14/h7-10,12-13,15-16,28H,11H2,1-6H3,(H,23,25)(H,24,26)(H,21,22,27)
INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221537
SCANS=10054
39.022388	81.647499
41.038963	334.253052
43.018703	108.598137
43.054295	131.561035
55.053738	80.062576
65.038818	117.44516
66.043999	55.20805
68.049232	76.780716
69.070045	4288.566406
70.065735	255.170578
71.073212	743.046143
78.033409	190.521225
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81.058044	160.043472
81.070114	1419.717529
83.048889	166.644775
86.061485	122.79509
86.096489	41423.113281
86.101814	64.634026
86.108223	384.776306
86.178596	16.75112
86.36586	43.257973
86.580551	43.259113
86.647659	43.733738
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88.154137	20.967314
92.049438	933.396667
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96.080582	98.988045
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100.076385	111.309937
107.060852	244.764236
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109.065643	712.864685
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109.088387	748.086975
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109.450607	66.45047
109.556084	22.601933
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109.709625	26.344648
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109.785881	56.874649
109.822273	28.534418
109.880173	28.059795
109.919403	10.590176
110.005333	24.988178
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110.14016	10.165244
110.26561	29.841198
110.297386	20.788679
110.433144	35.496681
110.554268	33.158981
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110.78318	35.153423
111.05024	68.5243
114.017799	90.850365
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124.074593	93.562164
127.075249	750.484375
128.03476	235.003876
135.055496	3154.551758
142.08638	101.292618
144.101654	412.868927
160.097412	574.620117
170.080597	870.331482
177.137161	362.417236
188.092758	410.871277
212.163284	313.874939
222.159988	244.821442
255.17186	129.387833
274.227356	156.642868
301.176971	64.961494
348.223938	57.838058
348.233612	74.898277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221538
PEPMASS=412.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balicatib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221538
SCANS=10055
37.008102	62.542061
41.039093	183.814087
43.055279	484.756897
44.049995	3389.655273
53.038948	125.631241
55.054604	1446.490234
56.049999	642.1297
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72.080589	349.098999
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80.049507	236.486877
81.070206	6313.911621
83.024765	409.603821
83.085907	1111.294312
84.08181	358.219849
86.096588	13877.643555
86.106155	85.1576
87.093178	92.631958
90.045929	53.66877
91.054642	617.050476
92.049263	126.137009
93.056953	80.412979
93.070923	320.483307
95.072678	56.449043
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96.080605	236.524307
97.075096	210.277069
98.096275	3990.317383
99.091263	177.93306
100.112213	701.295959
103.053917	130.365738
104.048744	141.127579
105.033722	1730.056152
105.042175	44.987831
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106.066139	143.015579
109.064911	1434.21228
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110.096458	860.264282
112.111748	236.19873
113.107635	838.447815
113.114105	87.217926
116.050064	59.419018
117.057648	280.567047
118.041611	254.352661
118.065514	1681.435181
119.065636	63.136787
120.043198	169.867218
120.080894	4427.314941
121.07621	183.156708
124.076683	462.777863
125.106766	56.851551
126.115532	127.754951
130.028931	181.670273
131.073425	142.064102
132.044128	662.226868
132.069214	40.670113
132.080719	375.043335
134.060959	62.105595
134.096481	134.53981
137.107269	89.845016
138.092148	1168.827393
139.124054	128.349731
144.044861	57.744247
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146.032303	60.445686
146.060181	7916.144531
146.07251	118.967796
146.082855	56.354389
146.095856	121.216911
147.055725	65.856621
147.091843	334.043579
147.104065	186.065277
148.077316	88.508499
153.103226	121.295731
159.091782	104.205635
160.098679	323.384003
160.113907	66.339752
161.077759	79.309319
162.115982	101.61747
162.128677	40.988613
163.086929	1308.321899
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164.069839	69.091141
165.102051	1704.774658
174.115936	435.158234
180.113434	282.788147
187.08609	190.606735
189.102173	3763.720703
189.114868	130.644226
201.137344	118.958595
202.099564	56.007477
203.153976	284.031464
205.169907	3917.091797
208.105499	70.893387
208.112259	53.08419
229.133392	189.425125
231.149094	18120.166016
243.150177	692.871277
248.176773	2422.382812
249.159683	626.746399
257.165649	112.200584
258.161316	422.891846
269.170288	56.16346
284.178314	98.945274
286.192963	126.12603
287.186981	561.604614
326.222626	128.957489
327.181946	349.024414
328.106598	41.192432
328.238068	6226.697266
328.256531	65.20266
328.266357	86.456535
355.250977	83.487488
356.234467	357.352783
367.202148	133.197571
368.204681	166.563217
370.225189	329.39032
385.258392	349.676331
410.2565	1267.578857
411.246002	52.938377
411.831299	53.736774
412.100372	48.403397
412.237488	41.901562
412.254272	189.336792
412.270874	37720.074219
412.295197	288.400726
414.264038	54.019547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221539
PEPMASS=470.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-130686 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)
INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221539
SCANS=10056
43.018093	66.722786
44.013367	368.083221
44.049984	1229.457275
45.034092	418.549561
56.049747	358.067444
58.065128	775.892578
58.070473	106.381561
70.065254	225.49295
72.081192	2244.567871
84.081444	270.115631
86.089066	73.887589
86.096504	16806.294922
86.107704	102.415001
87.093231	69.827324
99.103973	102.914375
100.112228	9314.501953
100.121201	140.95401
103.053764	233.667252
125.018944	365.563416
133.02774	59.308651
137.01651	122.425369
138.994751	971.596924
139.004288	37.294704
139.011444	67.539749
139.031158	983.442261
141.027161	166.067734
144.01355	16.938898
160.035965	71.129608
166.047668	50.219296
168.025986	145.531494
171.005615	607.633606
188.032913	136.91774
257.055267	398.093292
285.048187	634.089417
287.064087	71.779953
290.020172	111.62413
291.073395	114.70224
310.062225	95.418823
316.034973	35.139801
318.061523	648.905823
331.067413	60.029495
331.071991	76.078003
333.022522	198.711349
334.045868	107.430252
336.004089	211.038971
336.0401	213.537796
338.036987	41.838406
338.059143	137.451126
342.078491	37.287384
344.076355	323.260864
346.093597	109.472267
351.054016	176.31221
353.028839	3095.506104
353.068512	126.06517
354.022766	68.95314
354.05127	117.341576
355.023712	201.951065
361.076416	36.944244
362.086609	1375.192871
363.10849	46.146732
364.036652	198.876328
367.041138	132.894348
369.062042	424.726776
377.049774	534.783203
377.072083	43.032959
381.061005	2211.803711
397.038452	51.080238
397.05603	26375.240234
397.079498	273.019562
397.224152	17.43553
397.796082	10.657782
397.954926	14.775294
398.234375	33.8349
398.837097	38.51733
399.934204	13.475918
435.106018	175.746155
452.134155	767.190002
453.121674	39.517353
454.128784	206.433365
469.985504	13.068373
470.145233	12319.40332
471.119202	51.194702
472.143616	2648.94458
472.969391	29.144575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221540
PEPMASS=509.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=argatroban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1
INCHI=InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)
INCHIAUX=KXNPVXPOPUZYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221540
SCANS=10057
43.029545	29.337505
43.054764	17.606258
56.028908	17.490595
56.051468	20.202879
60.055641	130.258911
68.050621	14.850264
69.071625	24.016825
70.05098	14.008554
70.057877	17.238611
70.065422	2396.991699
70.07193	29.42955
70.07618	13.407642
71.051826	18.051376
72.080948	13.351553
79.054108	21.577
81.068794	19.843948
85.076645	33.390991
87.079033	73.022141
88.042679	10.41081
91.054039	66.710648
93.07106	13.618349
95.061462	33.337959
95.085922	18.376446
96.080849	15.695331
97.077423	21.909382
98.06118	19.73768
98.096535	552.153259
98.101723	34.565617
104.049995	241.085464
107.085297	17.907103
111.077911	17.690521
112.076607	25.449289
112.087097	1469.248169
112.100014	17.097097
113.07177	22.976894
114.076927	14.6138
115.086182	64.030357
116.06945	74.302124
117.058952	29.019962
119.08725	22.19486
120.08744	18.93141
124.088104	33.641289
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125.071907	25.163193
126.037224	13.000473
126.09182	68.539864
127.102501	30.825783
129.068619	32.879829
129.113388	323.598724
129.119278	12.277564
130.098328	94.554733
131.073853	32.967308
139.09758	21.175186
142.086105	36.262981
144.101532	75.101456
146.09639	1149.768311
146.108582	18.866323
147.103256	203.947937
149.038544	61.048084
154.089142	28.25935
157.108322	58.727589
158.092636	60.405937
162.087021	29.893873
162.091873	452.609497
166.068466	18.143454
167.062134	21.675764
175.118347	74.871605
179.155273	16.433578
191.062012	19.045721
194.06424	16.178652
195.146957	16.496483
209.069794	450.284821
210.05748	62.118553
210.0681	27.304707
220.03894	27.431982
221.176788	34.80888
223.142303	20.142685
228.064392	12.825528
228.07077	32.520245
237.065918	970.619507
237.075867	30.248693
237.086884	14.904544
237.17041	107.758057
238.20285	19.366341
239.060303	25.310837
239.138809	73.011314
239.15892	13.14348
243.150375	22.719116
254.199097	51.016701
282.193329	66.378044
283.174927	124.550171
283.181763	18.376631
298.186096	13.257205
304.114563	31.229788
338.167053	13.66441
342.145325	17.566919
366.159607	18.196541
367.144958	85.870987
384.065857	20.151438
384.141266	18.571381
384.151764	34.219093
384.16983	5295.794922
384.193909	52.903713
384.213104	24.064161
386.165497	286.866669
492.23407	15.895071
493.233185	11.394783
509.255432	176.776688
509.264984	19.909346
509.2724	15.385408
510.252106	48.91008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221541
PEPMASS=620.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1187427 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1
INCHI=InChI=1S/C28H33N3O9S2/c1-3-4-15-39-27(33)18-40-24-16-20(22-7-5-6-8-25(22)41(2,35)36)10-9-19(24)13-14-30-42(37,38)26-17-21(28(29)31-34)11-12-23(26)32/h5-12,16-17,30,32,34H,3-4,13-15,18H2,1-2H3,(H2,29,31)
INCHIAUX=PQCIYLDSCOZTFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221541
SCANS=10058
57.07003	230.230377
78.033867	59.431877
106.028839	74.551109
117.021225	82.035439
133.037628	85.238991
135.027634	73.909195
135.05365	74.414299
147.055496	392.26062
149.033829	259.153564
153.067841	99.879425
165.070038	303.040985
168.091492	142.008331
179.08432	209.193649
180.055161	66.949295
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180.103287	30.206366
181.052032	12.077241
181.064682	574.577454
190.074966	59.527142
190.079239	52.080582
194.074173	55.364265
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195.08548	43.62294
196.088348	2141.992432
197.041748	13.459315
206.073364	100.853355
207.079956	254.399765
208.078674	34.558376
208.088165	2964.515625
215.012161	69.380478
223.095261	45.636044
224.10701	171.175156
236.085464	189.538773
245.061493	27.417976
254.095383	518.691101
254.105927	37.369087
261.051514	42.131065
261.058411	148.401688
274.067017	286.702057
275.073364	3462.079834
275.085815	119.208458
276.069336	27.790615
277.082062	31.087582
285.057983	69.938271
286.087769	215.37355
286.095612	36.997871
286.77359	16.019339
287.013672	33.120522
287.074097	8774.696289
288.118469	19.875807
288.529816	11.524887
289.06842	431.414612
292.103241	78.391945
302.084656	2234.846191
302.10379	42.116413
303.085907	112.52813
303.107574	15.818575
303.812561	57.812614
303.833618	14.831286
304.076355	26.707594
304.083191	38.318592
304.099915	6972.077148
304.11853	62.153793
304.269714	15.276316
305.080261	72.014709
305.511383	10.792197
306.096375	295.482483
311.084625	27.672621
311.093994	38.925751
311.16217	78.171486
315.053162	45.37693
315.06076	69.531143
315.069672	242.821014
327.112579	30.816
328.119232	10.022223
332.093048	78.789711
333.079803	1931.057251
334.074127	76.154457
339.08606	77.019814
340.119659	25.13496
350.049957	60.133884
350.10495	259.637848
350.112488	125.552399
354.047516	132.808472
357.092194	41.431732
366.04715	144.326187
389.128174	22.637121
389.142151	388.81012
390.079987	97.846443
390.089264	27.001404
392.083069	239.337952
406.155731	55.718395
406.170105	335.849304
407.104462	119.680893
419.100403	145.768127
436.133392	161.073105
450.090485	98.310432
485.080811	69.924583
488.094727	480.023285
489.086243	49.299644
489.102325	28.621916
500.095032	3275.903564
500.121155	105.484581
501.077454	33.199966
506.147064	18.709686
511.066467	270.210663
546.1026	406.1875
602.159119	58.757526
620.173401	1320.969482
620.442932	19.834839
621.158142	183.567398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221542
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sograzepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1
INCHI=InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)
INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221542
SCANS=10059
27.041971	21.296759
57.069794	37.960064
80.048996	57.139965
149.072296	120.198242
167.073334	81.923691
195.090179	46.877029
207.092026	72.447624
223.089386	41.362099
224.101303	61.625523
224.107468	50.068504
252.101089	25.255602
253.104187	29.889975
305.179596	88.694038
306.154297	45.312077
306.160919	26.947517
334.173248	25.226645
351.181335	782.987122
351.189667	42.553387
377.159637	104.115707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221543
PEPMASS=443.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRIFENTANIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O
INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221543
SCANS=10060
99.054581	259.38266
167.11763	458.434265
238.165558	68.013672
372.168213	625.923218
443.21814	2017.303223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221544
PEPMASS=421.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRIFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O
INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221544
SCANS=10061
37.007408	114.72831
39.023369	117.285919
41.039433	557.877686
42.034378	98.519203
55.054752	188.401154
56.049847	343.165039
69.070038	4250.876465
81.069633	304.924652
82.065849	240.384521
96.081009	382.056915
97.040894	101.115227
97.088425	515.138062
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111.104256	114.310097
113.070503	199.261749
124.056145	85.651489
124.111259	155.92601
125.071564	476.61026
138.092072	94.815071
139.086105	736.707581
139.121124	193.864883
165.101181	163.550491
167.117966	9011.069336
167.153748	53.94453
170.104736	640.264221
238.166458	3267.235596
239.147522	62.432442
350.187347	1560.087646
421.237152	484.97171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221545
PEPMASS=507.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ixabepilone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
INCHI=InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)
INCHIAUX=FABUFPQFXZVHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221545
SCANS=10062
39.024273	126.071724
41.039513	291.435669
43.018723	616.159119
43.054749	604.506042
45.033405	104.871544
55.01815	195.945999
55.054577	934.409424
57.033863	597.895264
67.054893	788.459351
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69.070412	1860.909912
71.049469	718.950073
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77.03759	109.365845
79.054169	626.805176
81.069916	2009.414551
81.079842	49.483452
83.048645	157.657516
83.085495	769.867249
85.063614	74.311188
85.102135	59.066906
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87.08194	135.407059
88.039452	2192.898438
91.054398	313.099701
93.070107	1325.498901
94.064751	231.002213
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105.06958	247.86734
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121.10125	424.103027
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123.04187	70.069756
123.081429	200.738937
125.042519	281.127106
125.095879	705.297058
126.037369	2423.880371
129.089035	120.597717
131.088379	183.831268
135.080933	240.166504
135.116745	323.987152
137.043091	125.631241
137.096268	205.255768
137.132004	179.386734
139.113007	183.673447
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140.070511	543.809265
144.088226	86.477768
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149.095261	78.43425
149.13356	244.300385
150.038498	328.045563
152.052307	816.913635
153.067413	71.170441
153.089111	190.473969
153.128082	134.309464
155.105835	97.178261
157.102509	122.529205
158.081177	91.759811
164.052872	1969.202148
165.128662	191.187103
166.068771	2022.676147
167.064346	2963.508301
168.04892	128.754761
171.1017	354.473206
178.065903	544.14386
192.083206	390.634308
193.042664	263.721039
194.099197	1068.691284
202.075211	92.463715
204.085129	258.898865
209.155762	82.787529
216.086075	125.331718
220.114227	68.274048
230.097916	116.589928
237.06073	82.979507
237.069138	1035.096924
244.11673	273.473969
248.111374	101.059662
261.150177	50.917786
262.126526	102.736984
273.150543	58.450798
278.157104	58.266273
284.147156	373.135345
302.157349	1094.010498
304.177185	198.479599
314.161499	50.543682
314.194397	399.441223
319.180725	237.474121
320.168182	4162.167969
320.187164	136.683517
330.182373	421.164307
330.191925	171.634995
332.204468	2023.214111
337.159454	290.729828
358.185394	261.166199
366.23175	49.300266
384.238068	316.205475
386.225952	56.818504
401.263	150.363007
402.245514	2871.157959
420.256927	742.738953
428.261719	381.681122
430.242737	49.410927
471.26947	335.470184
489.27829	694.30072
507.290161	2212.336182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221546
PEPMASS=319.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VSN-16 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)
INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221546
SCANS=10063
42.034573	131.839203
44.049831	1675.423218
46.065533	1457.683594
55.020103	120.285309
55.042404	49.823494
56.012489	212.403381
58.065517	866.530579
65.038963	272.688843
67.054253	563.831604
70.064926	168.936508
72.044678	16363.207031
73.042007	124.976128
74.060303	105.256615
79.054413	72.948357
87.068039	1462.269897
87.07814	75.930252
90.046188	192.99791
91.054199	5246.008301
91.060883	113.501404
103.054512	174.518326
105.03315	237.860275
105.06974	169.167801
109.088814	82.041138
115.054016	1650.541626
116.05027	500.205719
117.070244	961.132935
118.043106	64.384056
119.048943	4558.761719
119.060249	282.587463
127.054237	1218.917236
127.061768	45.011829
128.062256	4652.893555
131.049759	223.582092
131.086044	333.525238
133.457428	13.824986
141.068558	181.846405
142.081375	89.142387
143.049286	897.33075
143.057617	66.198975
143.085724	1880.870117
145.064606	296.821106
145.100906	1604.622559
147.080872	88.608833
152.064117	347.509521
153.070084	971.425293
155.048386	660.693909
155.063171	147.667953
155.085953	1764.921875
157.064529	484.976868
162.091187	1233.598022
169.064606	80.818398
171.080643	2850.338867
173.095032	1102.045166
174.102142	115.208717
178.089478	69.802757
181.064301	151.81752
183.081085	33.96426
187.101608	171.827408
188.106644	471.983795
190.122406	255.44046
198.093018	404.597168
199.075348	6029.639648
200.105637	368.762177
200.79335	30.150496
202.121414	260.809845
216.137772	1323.351196
228.136841	122.743073
243.149918	1233.769775
244.132599	3517.63916
256.13446	909.387756
262.142487	415.193268
301.181915	75.469162
301.191101	808.188171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221547
PEPMASS=580.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221547
SCANS=10064
329.107483	163.848801
580.21344	896.436279
580.255493	69.888367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221548
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221548
SCANS=10065
39.024757	69.847092
65.038361	119.921997
67.054947	489.59024
69.071312	120.130806
79.054413	108.235329
81.070099	294.197632
82.064461	130.79126
84.081558	623.454285
95.060379	26.613628
95.086983	53.318222
96.080956	1330.083496
98.096428	294.960541
107.072166	179.029541
108.069046	128.102921
110.096725	743.053589
110.102028	70.996788
111.089561	100.398048
111.093803	144.421707
122.095535	167.105774
123.092041	1586.814697
127.035782	339.876648
135.091858	445.863159
136.057083	87.740234
141.050583	223.741745
148.052704	40.470341
153.050446	213.512634
154.046936	279.879639
156.061737	508.607819
166.04657	161.481766
168.06218	464.982056
177.054611	68.064674
183.072266	108.703278
222.102234	75.158768
222.108566	2125.383789
234.108673	645.628784
251.119949	87.204002
251.135361	25487.787109
251.152298	79.196434
251.837646	20.039764
252.113541	104.24025
252.45369	11.892653
252.741302	21.230677
263.135284	24913.357422
263.148041	27.980057
263.153656	93.384903
263.168854	10.187317
263.176941	14.402056
265.15213	48.124084
279.130371	1227.719727
279.138153	143.889847
307.095795	78.804031
307.113983	54.486412
307.125488	8084.915039
307.135071	15.643942
307.154388	44.578609
308.115784	29.163498
308.140625	19.043839
308.449463	21.430332
375.177124	84.032211
376.183472	106.295212
530.238953	362.663147
531.236511	31.944731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221549
PEPMASS=328.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]
INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221549
SCANS=10066
42.034393	496.465637
53.997478	136.642059
54.036568	117.083771
55.054237	254.483368
56.049759	502.533752
57.07098	76.998543
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58.065319	76.92025
59.049412	123.794952
67.034309	41.123047
68.013054	80.768913
72.044952	30.42959
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82.028709	31.029222
82.065468	701.486511
82.074944	51.449692
83.049927	29.178123
84.081856	153.576965
86.060287	89.666855
89.038795	129.923004
90.046585	132.922424
94.053108	56.907513
94.065048	104.735214
95.023125	104.686401
96.079979	19.00412
97.039833	107.297417
103.054527	54.300953
106.064026	87.481865
108.081726	92.339005
110.047813	181.376236
110.060188	138.165787
110.066299	28.899529
114.091324	39.225086
115.054993	92.531731
117.05732	3793.473633
117.068733	57.612839
117.074951	17.349117
122.045639	39.386017
122.0849	54.078876
123.020508	16.205431
124.076088	145.535919
125.071068	39.707367
129.058197	98.892868
130.064789	2073.223145
131.071686	161.209518
133.0784	211.30101
134.060883	104.238091
136.062057	95.544571
137.035049	29.846775
139.051773	21.678846
142.065247	83.517838
147.091019	33.514938
151.050201	35.175678
151.086456	305.244965
152.057693	151.443848
155.054306	35.857418
155.060196	991.518677
156.0784	77.235352
158.085403	41.49556
161.070877	356.314667
164.058182	53.961529
165.103287	186.355789
167.059799	59.544888
167.081772	64.201866
169.06015	141.440826
169.074753	98.105919
175.086441	59.803547
179.081635	1363.833374
182.081909	19.978327
183.089706	251.027313
183.111786	91.8806
185.068314	77.946846
193.097061	262.008881
197.071075	49.24131
208.089279	41.347633
209.07135	67.717178
211.082932	64.957558
225.090347	178.048874
226.098923	29.26412
236.085129	56.862808
240.112839	1239.182373
251.098969	39.220112
253.084763	48.458996
253.130585	28.536222
254.092865	636.83728
254.108246	34.217926
268.108307	4381.411621
268.140228	67.378891
268.146088	74.056709
269.12149	35.174988
296.139313	382.394196
311.149475	41.526947
311.163483	673.24646
328.167969	210.687027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221550
PEPMASS=350.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 15161 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]
INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221550
SCANS=10067
25.80088	11.0
38.563606	11.0
85.02681	71.0
117.069145	111.0
119.086388	125.0
132.985901	78.0
167.071274	82.0
176.803055	11.0
273.147949	45.0
318.121307	104.0
411.565765	11.0
1277.241333	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221551
PEPMASS=520.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUDOTERB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(-c2ccccc2)n1NC(=O)c1ccncc1
INCHI=InChI=1S/C29H28F3N5O/c1-21-24(20-35-14-16-36(17-15-35)26-9-5-8-25(19-26)29(30,31)32)18-27(22-6-3-2-4-7-22)37(21)34-28(38)23-10-12-33-13-11-23/h2-13,18-19H,14-17,20H2,1H3,(H,34,38)
INCHIAUX=PRXZOPNJRFEGRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221551
SCANS=10068
51.023643	121.397293
51.992954	59.409634
65.03862	798.828064
77.039032	109.612198
78.034004	2454.198486
78.039253	78.331482
80.049782	106.380569
103.054283	10127.827148
103.062904	89.637535
103.545441	16.753452
104.049774	4154.979492
105.034523	107.318214
105.045349	118.905762
106.028793	6511.575684
106.034348	41.654724
106.039597	46.608616
106.908371	23.215286
115.053802	120.518776
117.070526	122.86985
118.072594	24.707712
121.03936	348.977051
127.053947	2892.051025
127.061501	34.904758
127.067108	60.28463
128.05542	34.865547
128.062134	4268.176758
128.069626	66.324295
129.07901	50.663742
140.049713	190.675568
141.069794	5299.868164
141.07962	69.425255
141.087952	54.689411
142.062515	45.574791
145.057938	33.263954
145.065277	360.106567
151.054306	117.859955
153.058273	396.361877
153.067749	33.024986
155.060394	510.139557
156.082031	232.231079
158.096115	1062.738403
167.073441	1418.086304
167.086945	63.774586
168.030838	31.733936
168.067383	75.29586
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168.095291	248.742035
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169.230515	18.196472
169.429657	17.592834
169.905228	13.376824
170.059998	61.326843
183.091064	132.587677
184.099106	373.538269
185.093872	35.683872
186.091309	1008.444519
186.099182	120.382484
187.089813	127.908463
211.086334	13.484621
218.097122	18.910488
249.102386	114.817131
260.120514	68.020088
262.134827	89.543388
263.116638	89.062065
272.110626	51.092384
272.117554	57.76545
273.101227	27.672606
289.211395	33.497578
290.027344	10.864994
290.116364	52.86795
290.128571	17232.005859
290.147522	89.964745
290.157074	39.340805
291.104828	12.787085
291.148285	58.0597
291.301819	18.049589
291.347656	23.959648
291.863495	16.01078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221552
PEPMASS=543.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PLX8394 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(F)ccc(NS(=O)(=O)N2CCC(F)C2)c1F)c1c[nH]c2c1cc(-c1cnc(C3CC3)nc1)cn2
INCHI=InChI=1S/C25H21F3N6O3S/c26-16-5-6-34(12-16)38(36,37)33-20-4-3-19(27)21(22(20)28)23(35)18-11-32-25-17(18)7-14(8-31-25)15-9-29-24(30-10-15)13-1-2-13/h3-4,7-11,13,16,33H,1-2,5-6,12H2,(H,31,32)
INCHIAUX=YYACLQUDUDXAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221552
SCANS=10069
56.049271	19.697567
68.049759	221.982513
70.065544	70.189278
80.050079	25.477446
81.044136	17.851149
83.029488	56.491226
88.056274	33.033607
90.071579	900.233093
90.082039	29.656042
119.060448	33.551559
127.036804	10.88156
128.030609	3475.302002
128.040466	91.463524
142.052811	12.827652
152.016968	141.692566
156.025314	621.926636
169.06488	23.639204
195.040726	23.207474
195.091187	55.062553
236.098145	82.706192
236.105652	1691.321899
236.115433	26.34804
237.082687	19.830593
237.100967	18.519184
237.1129	97.773392
249.078308	24.616644
261.078979	24.481001
261.096283	35.916924
263.092377	937.16449
296.058533	21.280384
303.058533	23.409719
303.063232	28.533907
303.068115	181.243652
323.070679	14.498333
323.076111	33.69828
324.077637	27.075697
328.064911	57.213081
329.075104	15.074049
342.110748	44.822613
342.119629	50.153965
343.088806	22.146584
343.096466	84.623535
343.104156	43.968464
343.116028	24.830626
343.1203	59.369106
344.122253	12.124875
350.10675	16.293104
351.096436	35.356808
354.115692	14.513474
359.119507	40.09687
361.109497	29.179386
362.121002	911.401733
362.129883	12.943183
363.093842	19.628054
363.105957	25.962683
363.110474	24.934
363.119995	18.912937
365.111511	11.464511
366.119171	17.120457
369.102081	128.157349
370.109924	2635.596436
370.126007	13.454075
371.101624	50.53019
372.074554	15.925927
372.105164	16.749649
372.112732	50.514835
373.091248	41.37999
373.104553	16.219421
374.092377	51.458275
375.091248	23.08428
376.095154	18.772423
387.112976	64.823753
388.114349	17.225693
389.101776	52.404408
389.108734	33.20108
389.114044	26.363619
390.076538	56.019402
390.08786	13.900652
390.096283	53.987869
390.116272	17452.212891
390.138885	126.823303
390.142456	15.342193
390.179413	10.864349
390.695068	22.017157
391.147644	23.801041
391.578613	10.267883
391.647552	15.980909
391.719055	19.048595
391.793091	10.128366
392.053711	14.502848
392.653259	10.054424
392.844543	13.902534
393.130524	48.591774
406.110168	768.868652
406.116791	41.200935
407.106476	13.240398
434.065308	36.978989
434.072266	158.249069
434.090759	22.257078
436.065918	38.511501
454.04892	25.669783
454.061188	31.934145
454.078278	6978.470703
454.1026	16.40185
454.126373	19.711859
454.143127	14.308269
454.977753	10.399334
455.109863	20.511938
456.068909	43.788834
456.0784	528.907349
459.170471	24.492077
543.123779	22.811253
543.142395	1108.515381
543.491272	10.531238
544.129944	30.526098
545.134033	49.275856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221553
PEPMASS=439.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 67580 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CC(=N)N1CC2C(=O)CCC(c3ccccc3)(c3ccccc3)C2C1
INCHI=InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3
INCHIAUX=VWBOQFANCXZMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221553
SCANS=10070
20.801365	12.0
69.056328	189.0
91.05513	310.0
94.066116	115.0
103.055916	96.0
105.032791	67.0
115.057343	100.0
124.119125	99.0
133.052917	89.0
135.055008	108.0
147.089966	130.0
241.135239	57.0
291.054626	98.0
363.175385	75.0
439.238983	302.074127
439.252502	12.0
441.992157	69.0
1041.516846	11.0
1238.80481	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221554
PEPMASS=492.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221554
SCANS=10071
491.311646	25.139074
492.132019	4258.232422
492.16098	80.128082
494.134338	89.724968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221555
PEPMASS=470.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
INCHI=InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)
INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221555
SCANS=10072
39.024178	143.566345
41.038445	213.819366
69.033546	759.651184
71.075073	102.706924
152.06221	248.074951
176.013062	91.317917
179.94931	44.467991
180.054062	121.764748
180.069565	52.797649
180.080673	52641.367188
180.096207	441.58902
180.107117	16.817392
180.814026	27.435698
181.334656	15.143849
190.064728	7614.052734
190.077713	224.13385
206.084488	86.995789
207.091873	2826.102051
208.075806	3982.347412
218.059677	6696.23584
220.11409	40.576256
225.102158	1428.378662
246.054794	270.553162
251.081482	3834.687744
265.131653	334.540527
275.118134	161.552917
293.120148	116.97628
293.128937	1192.932495
321.122589	764.067627
470.152191	315.794495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221556
PEPMASS=489.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anti-inflammatory agent 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221556
SCANS=10073
38.964523	54.0
43.019444	222.0
46.06538	159.0
69.070175	102.0
83.098679	11.0
134.091202	66.0
135.117081	124.0
142.065094	298.0
142.072418	111.0
175.11554	69.0
203.104843	66.0
207.132523	222.0
244.058517	34.0
248.104004	95.0
253.116425	54.0
269.172852	58.0
333.227356	96.0
344.202332	50.0
359.262054	140.0
381.199493	121.0
394.168671	171.0
394.187378	129.0
395.20459	82.0
425.299713	78.0
430.220947	90.0
430.256775	67.0
431.277069	47.0
445.29364	47.0
487.307373	33.0
489.171844	162.0
489.187683	102.0
489.306458	100.0
489.341583	458.784546
489.970245	92.0
490.283173	82.0
491.302643	12.0
491.330505	80.0
491.358368	67.0
862.436401	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221557
PEPMASS=467.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anti-inflammatory agent 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221557
SCANS=10074
43.01804	60.077419
67.054008	267.744995
77.037697	151.951904
81.069984	335.586334
93.069115	85.457008
95.085548	188.446426
101.036797	93.520485
102.048515	53.539814
107.049515	609.546387
108.05275	88.154556
109.10128	212.387695
111.081078	38.127499
115.054298	7538.543945
115.062935	200.400253
116.049706	1915.023926
119.04641	85.396843
119.051399	140.648041
122.057411	38.581226
123.078461	52.487
128.049377	1007.52179
130.064529	360.966827
131.068222	62.575279
140.049622	1734.067627
142.006912	12.398693
142.023209	55.168976
142.06514	53506.042969
142.080643	377.829529
142.553284	43.312244
142.661514	29.946564
142.947464	16.86471
142.958542	38.0219
142.987442	73.101929
143.023987	72.250435
143.03186	77.004524
143.04071	13.054443
143.048447	90.078568
143.061371	79.17852
143.073334	168599.671875
143.087341	4829.58252
143.187729	21.72086
143.211029	13.101274
143.230484	50.591606
143.271179	30.838089
143.328125	27.134937
143.411942	37.168575
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143.42807	362.68396
143.436676	26.140926
143.649292	20.122099
143.726471	12.337665
143.816208	20.224163
143.85405	14.877111
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143.914078	41.768307
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144.229309	41.984245
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144.319534	33.627357
144.429108	24.614716
144.599045	19.808334
144.626694	14.212491
144.748154	18.832054
144.91655	23.964211
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145.104706	41.445282
145.47345	17.501154
145.481018	30.155739
160.07576	1932.930542
167.073303	80.777283
201.12677	88.492241
218.096863	332.052307
235.099457	789.626587
236.103745	342.049652
236.112	394.814148
237.069809	40.519386
246.089432	100.827759
248.106659	22502.048828
248.123886	46.216183
248.416351	16.484627
248.537125	16.044132
248.615829	12.420285
250.118591	87.386391
262.119354	105.183868
262.12677	211.814819
263.12854	94.202835
274.108429	133.80687
275.091492	113.415779
275.121643	11.100702
291.114441	893.801453
344.141907	35.584171
344.201355	18280.011719
344.220306	162.350952
345.374695	31.789486
371.212036	1771.268921
372.195343	4674.328125
389.223083	2766.133545
390.206726	473.81311
391.21228	78.264038
467.199677	20766.052734
467.224213	104.561081
468.502258	28.129871
468.986908	17.777987
469.190948	303.208588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221558
PEPMASS=337.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221558
SCANS=10075
68.997032	573.140625
77.039368	714.069763
79.055405	919.227905
91.054657	389.147919
93.032867	80.708611
95.048943	417.611023
103.053848	109.635597
107.04937	1718.652954
121.028801	2851.453369
121.039635	189.601471
163.039673	8655.140625
163.0513	52.746418
163.059921	47.061279
175.03923	1626.903442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221559
PEPMASS=535.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221559
SCANS=10076
39.023338	188.793121
55.056301	86.788017
67.054008	1070.974487
69.070061	267.388916
77.038597	204.101059
79.055077	437.989136
81.070419	1566.267456
91.054031	232.828171
93.069908	2462.576416
94.065704	191.308594
95.085663	404.874084
105.069817	116.065666
107.085976	1957.336792
121.101402	1170.369141
131.060089	75.30793
135.11882	390.590302
149.132919	7962.552246
149.143005	299.130219
223.087021	892.804871
250.094193	373.51181
370.228088	111.969719
371.211212	3088.232178
398.222961	4359.717773
399.206299	1095.376709
416.205994	119.803436
416.232758	14568.338867
443.214722	76.651581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221560
PEPMASS=557.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
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INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221560
SCANS=10077
28.393452	117.0
43.054764	136.0
45.034031	670.148499
45.037041	285.851471
57.069794	244.0
81.068176	110.0
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89.05928	1485.516846
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120.259872	11.0
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133.082306	226.0
134.351395	45.0
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285.112732	66.0
393.196411	96.0
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438.214661	563.261902
439.211273	82.0
453.962402	87.0
464.188934	61.0
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485.346954	52.0
539.244934	84.0
555.3526	101.0
557.235046	196.0
557.240417	66.0
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557.2677	192.0
557.427246	76.0
558.235901	68.0
558.257812	450.0
559.383179	49.0
575.270447	86.0
623.890381	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221561
PEPMASS=409.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOLIMASTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)Nc1ccccn1)C(C)(C)C
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INCHIAUX=WORSVFBVUCBRIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221561
SCANS=10078
39.02335	244.160416
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41.038723	741.52478
42.033436	102.212891
43.017799	253.157059
53.039433	118.586571
55.054543	80.621338
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74.059692	352.605682
78.034431	568.830505
79.053238	330.067993
80.013802	100.500557
80.051346	118.667519
81.070099	2214.799561
86.023582	71.184563
86.084846	131.098785
86.096352	58740.152344
86.107773	479.697083
86.174942	17.675163
86.366142	90.710228
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94.052277	1543.16333
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99.080452	103.216888
100.039856	404.863068
102.804688	78.679466
107.061333	221.786087
109.032005	60.3176
109.05262	180.972122
109.06411	569.169556
109.07618	116569.234375
109.088623	1941.135864
109.379227	85.250237
109.703766	30.638458
109.765305	38.325516
109.788422	23.285498
109.801987	14.466176
109.88765	110.012321
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110.023552	351.547058
110.059937	411.418304
110.073166	134.231079
110.204453	20.555504
110.287834	27.144739
110.401207	36.377132
127.075279	1354.085693
128.034012	529.402161
135.055313	3921.110107
137.05896	404.162903
138.050262	102.051796
144.101471	252.908737
160.096893	641.898499
170.08168	863.235291
177.138809	363.780396
188.0914	379.523804
212.164551	163.209473
348.230286	248.469452
349.230713	137.572769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221562
PEPMASS=412.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balicatib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221562
SCANS=10079
41.038441	194.840744
42.033649	130.870972
43.053989	265.09317
43.411057	17.857376
44.049862	2326.697266
44.480705	20.558632
53.040852	106.892616
55.054317	794.173584
56.013054	147.345886
56.049435	462.385864
56.061253	79.227165
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67.054695	164.135223
70.06472	1004.107544
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81.036888	56.202805
81.069748	4750.382324
81.0839	94.324211
83.023773	501.785461
83.085449	995.518311
84.08165	477.405853
86.096291	11698.358398
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113.107231	911.351318
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130.029984	85.694153
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231.149567	14995.491211
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232.167526	40.602806
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232.635178	17.742811
243.151154	363.479095
247.145401	38.813751
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248.186569	245.972488
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258.161835	364.524597
286.192474	54.219944
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326.220245	126.305542
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328.238708	5375.515137
328.261719	72.737244
339.181366	405.348938
341.200317	26.106277
356.230133	84.763206
367.192291	37.145573
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368.20755	78.65464
370.222443	154.2771
395.265106	49.263565
410.255127	962.548096
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411.274292	54.37307
412.270691	32031.990234
412.294189	175.036102
414.050171	25.434101
414.111023	39.040096
414.481873	22.404097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221563
PEPMASS=470.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-130686 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
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INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221563
SCANS=10080
44.013409	286.224243
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471.178345	43.608204
471.187012	33.904644
636.397888	34.904213
1156.852905	11.360054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221564
PEPMASS=509.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=argatroban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1
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INCHIAUX=KXNPVXPOPUZYGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221564
SCANS=10081
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384.154022	50.404125
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384.186951	18.429012
384.235107	37.959553
421.257568	26.314646
509.254425	84.035591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221565
PEPMASS=499.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sograzepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1cc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)ccc1
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INCHIAUX=YDZYKNJZCVIKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221565
SCANS=10082
59.047615	11.646507
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351.168335	50.152409
351.181732	610.55127
351.195251	24.570652
377.161682	36.156307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221566
PEPMASS=443.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRIFENTANIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O
INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221566
SCANS=10083
69.069252	138.5354
124.114609	105.107079
167.118073	489.647675
170.103439	89.505516
238.16423	305.540039
443.217987	1489.99646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221567
PEPMASS=421.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRIFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nnn(CCN2CCC(N(C(=O)COC)c3ccccc3F)C(C)C2)c1=O
INCHI=InChI=1S/C20H29FN6O3/c1-4-25-20(29)26(23-22-25)12-11-24-10-9-17(15(2)13-24)27(19(28)14-30-3)18-8-6-5-7-16(18)21/h5-8,15,17H,4,9-14H2,1-3H3
INCHIAUX=KKMGCTVJCQYQPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221567
SCANS=10084
35.999439	47.156715
37.007305	121.1707
38.016296	127.679214
39.022953	845.355957
39.026512	56.53389
41.038849	1628.205444
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56.054657	77.384956
67.054291	108.949104
68.049522	82.068123
69.069923	11184.142578
69.078018	98.876419
70.029022	1156.691772
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70.042572	31.753763
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87.054253	163.552567
91.053032	35.719997
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124.055229	529.10144
124.112183	1253.115845
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136.05542	76.479691
138.079208	103.302673
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139.086472	1984.009766
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139.12262	373.539001
141.076797	635.23053
150.071655	58.648045
152.087784	81.423798
152.093903	85.662041
152.211121	44.967411
164.052948	47.607513
164.087799	331.201172
165.103485	243.397354
167.040085	15.003323
167.093765	66.981598
167.11795	31798.609375
167.131958	241.701599
167.768585	24.935251
167.906952	11.423451
168.251984	10.488177
168.36496	13.832665
170.104095	3112.402832
176.083664	49.328606
178.101791	40.866657
184.077179	261.862396
196.119995	566.038147
210.13443	522.224182
210.159668	255.411026
238.122864	309.576202
238.166153	11932.522461
238.178741	47.327938
238.185776	43.358616
239.159943	132.06366
239.185165	19.444834
239.284683	13.439444
239.496429	19.835041
239.537415	22.651127
264.142365	225.649429
307.178711	82.223602
350.171356	99.261208
350.187164	5292.919434
350.208496	55.913719
350.219788	23.823397
421.235474	2760.858398
421.261688	105.141693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221568
PEPMASS=507.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ixabepilone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1
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INCHIAUX=FABUFPQFXZVHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221568
SCANS=10085
41.038795	325.339966
43.018166	630.846436
43.05452	363.642578
55.018192	146.432358
55.054234	493.38797
57.03392	656.204651
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58.994431	83.575829
67.054314	169.492462
69.033005	162.720001
69.069984	1311.800049
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70.994446	136.743088
71.013268	89.204514
71.049072	558.628479
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81.069809	2389.279297
83.084991	658.133484
85.063805	153.952606
87.006569	89.684685
88.038811	1727.960449
91.053589	391.473877
93.068977	892.664368
95.048988	438.724304
95.085541	980.51532
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107.085182	1419.460327
107.093315	142.997284
109.065521	255.234787
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111.027031	476.817871
111.080154	1410.672852
111.091957	156.293808
112.021187	1082.551392
112.075439	1066.25061
113.060127	745.862671
114.091599	430.183197
119.084312	249.607147
121.080299	109.424438
121.101074	537.847229
121.105461	159.658997
122.094727	87.162613
123.025398	462.608337
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125.042038	595.8302
125.095512	909.626953
126.037376	1692.019409
127.074577	77.094582
132.078033	93.735802
133.098587	65.86039
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137.132263	82.578316
139.112747	174.350357
140.052536	302.976562
140.070251	254.421814
145.104675	109.348465
147.115204	81.732414
149.131866	274.449463
150.037994	367.22644
151.0578	122.879997
152.052109	720.372925
153.091599	303.27417
154.122116	235.162827
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159.11618	192.645691
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164.052963	1307.481934
165.092789	158.112091
165.126938	332.23996
166.068771	1580.822021
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167.141815	109.036621
168.045532	167.474869
170.116119	76.205132
171.102707	514.529236
177.062256	93.915627
177.126602	77.323021
178.0681	706.539307
189.126938	126.471817
192.083939	268.577911
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194.10022	1250.119629
204.086288	206.997772
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214.06958	79.640991
218.097916	108.28183
219.17392	158.893311
222.097153	120.830582
230.100388	256.261658
237.068878	907.666931
237.181992	212.800705
242.100403	86.763077
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248.11087	147.901688
263.121399	93.838181
284.148773	381.150391
302.1586	729.154907
303.155762	185.161453
314.194763	159.283157
319.182587	243.259842
320.167908	4039.449951
321.163361	117.914108
321.17984	116.247025
322.16626	245.794693
330.188751	306.271484
332.205505	1789.02124
337.157867	108.129341
346.225586	110.672363
358.182068	88.056572
360.235077	105.653542
384.236633	412.923615
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402.246063	2777.223145
420.257843	915.513306
428.262238	396.485687
430.236694	118.342361
448.2565	129.08223
489.277283	739.434937
507.28891	2170.855225
509.283386	86.662849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221569
PEPMASS=319.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VSN-16 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)
INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221569
SCANS=10086
39.022648	45.579994
42.033779	70.618996
44.04961	2202.155029
46.065449	1287.512939
55.017921	125.955055
56.01305	233.807159
56.050285	91.925766
58.06522	883.674438
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74.05983	186.957382
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90.04599	120.177513
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105.068848	80.678719
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115.054199	1550.203247
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119.04921	5273.266113
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127.053703	709.670288
128.062103	4398.894043
128.068542	77.436531
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145.065475	321.282562
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153.069885	821.21228
155.049454	663.358826
155.05928	323.409363
155.07431	48.934387
155.084595	878.717102
156.080612	244.770203
157.06456	620.645081
162.091446	708.263916
169.063171	157.436356
170.097488	220.368866
171.080261	2572.610596
173.096573	1051.627197
173.104736	66.90477
183.081161	229.238495
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198.090988	119.620819
199.075348	4816.956543
200.01123	13.86827
200.107086	364.088196
202.122055	287.85025
214.122726	56.415215
216.137436	915.547791
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243.149033	967.380066
244.133148	3730.242432
256.13205	834.124695
262.144592	189.167252
274.145172	143.881424
301.190247	713.726196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221570
PEPMASS=558.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
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INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221570
SCANS=10087
44.049667	79.772095
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252.460129	20.729321
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253.155807	36.679211
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263.11853	80.426315
263.135437	22634.626953
263.148895	62.497528
263.155579	36.75206
263.561218	22.0502
263.607117	16.741373
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264.061188	39.521214
264.123108	52.459118
264.612244	13.782503
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265.59668	13.653868
279.130493	1064.106567
307.114471	45.460354
307.125092	7074.030273
307.138275	97.569618
307.145782	55.920422
308.149139	15.152555
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448.159454	28.645538
475.320221	33.393658
487.990814	16.462446
530.236511	311.534363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221571
PEPMASS=580.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3207 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1cc2c(cc1)CC1(C2)C(=O)Nc2c1cccn2
INCHI=InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)
INCHIAUX=AZAANWYREOQRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221571
SCANS=10088
47.169922	11.656146
580.213867	641.355652
691.029724	11.656146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221572
PEPMASS=328.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc 15161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Cc2c[nH]c3ccccc23)[nH]c(=O)c(CC(C)C)[n+]1[O-]
INCHI=InChI=1S/C18H21N3O3/c1-11(2)8-16-17(22)20-15(18(24-3)21(16)23)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,19H,8-9H2,1-3H3,(H,20,22)
INCHIAUX=AFTLYEDBVFGRNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221572
SCANS=10089
54.033916	192.854935
110.049515	89.439713
117.056534	1690.759277
130.064865	757.050659
155.061096	93.626862
179.08165	722.22406
194.108765	88.16552
240.113449	338.203552
253.083954	97.116051
254.090927	457.185974
268.107391	822.236633
296.140411	298.088715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221573
PEPMASS=620.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016221573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221573
SCANS=10090
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488.10202	181.544312
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511.061707	689.588745
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529.090027	36.327942
546.104675	364.985779
547.10022	29.476086
548.091553	93.386803
564.110413	29.565779
564.116272	60.482731
602.159729	194.254028
620.170959	1425.865479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221574
PEPMASS=642.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1187427 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(CCNS(=O)(=O)c2c(O)ccc(C(N)=NO)c2)ccc(-c2ccccc2S(C)(=O)=O)c1
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INCHIAUX=PQCIYLDSCOZTFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221574
SCANS=10091
284.045197	22.604551
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625.119568	60.801102
642.154968	716.955444
642.188354	35.340351
643.141052	67.4617
643.166504	71.68251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221575
PEPMASS=520.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUDOTERB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PRXZOPNJRFEGRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221575
SCANS=10092
39.02335	24.911221
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291.694	13.392141
292.099945	22.105513
292.12619	31.545736
292.141235	77.435677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221576
PEPMASS=439.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RP 67580 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VWBOQFANCXZMAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221576
SCANS=10093
29.100704	11.0
48.573883	11.0
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1079.84436	11.0
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1231.195312	12.0
1294.030396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221577
PEPMASS=543.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PLX8394 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YYACLQUDUDXAPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221577
SCANS=10094
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544.126831	40.870754
544.151733	89.806053
545.12323	15.729294
546.124512	18.201401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221578
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,2-dimethyl-N-[(7S)-6-oxo-5,7-dihydrobenzo[d][1]benzazepin-7-yl]-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21
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INCHIAUX=OJPLJFIFUQPSJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221578
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206.083328	70.667267
207.092422	2886.803711
207.109512	50.868214
208.045013	42.99477
208.07608	3893.356201
208.086502	47.159725
218.060318	6834.68457
223.086456	87.335907
225.101898	1179.372192
225.111099	19.989265
238.104263	56.255772
245.070496	38.669548
246.054611	473.440521
251.081375	3566.624756
252.076645	130.423431
252.70311	21.550404
263.084412	204.724792
265.123993	35.138584
265.133606	653.379883
265.155975	18.374399
293.12793	785.639099
321.123779	619.889587
470.151611	110.31929
471.153656	86.841827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221580
PEPMASS=467.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anti-inflammatory agent 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
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INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221580
SCANS=10097
55.05418	517.28241
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143.087708	5168.188477
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143.881973	24.191114
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160.075455	2501.648682
201.127518	279.724731
235.100449	899.537659
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237.062515	32.450588
237.10788	152.542389
248.036407	49.182812
248.106583	21804.021484
248.125916	124.427979
249.019333	18.49379
249.250336	21.609411
250.107529	95.868927
250.869186	20.955021
262.12384	260.72702
263.12146	79.706932
274.107513	153.217621
275.090088	164.051346
276.103699	131.508057
291.111816	259.48288
292.12027	196.800064
344.184875	168.077393
344.20047	19869.851562
345.222839	45.574963
346.211395	187.501755
371.211365	2932.97168
372.195526	5237.542969
389.221222	2626.33252
390.208618	648.11084
465.316284	35.566723
467.143646	33.810173
467.18338	397.904968
467.199524	23505.642578
467.224335	79.632416
468.223694	168.783951
469.193634	349.171814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221582
PEPMASS=337.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicumarol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221582
SCANS=10099
65.038902	156.229416
68.996643	295.328217
77.038788	583.72876
79.053886	698.602417
91.054245	1074.41333
93.033562	254.740189
95.049095	473.939026
103.052277	58.99445
107.048798	1141.334595
119.04818	224.494522
121.028503	2750.370117
163.039124	6394.53125
175.039398	1863.099243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221583
PEPMASS=535.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221583
SCANS=10100
20.413378	11.0
26.939526	11.0
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651.048767	11.0
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683.930237	20.0
712.78302	11.0
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783.262207	11.0
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802.757751	11.0
1127.110229	12.0
1135.329712	20.0
1199.026001	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221584
PEPMASS=425.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LODELABEN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCC(O)c1cc(Cl)c(C(=O)O)cc1
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INCHIAUX=SYCYJNHKNPPDAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221584
SCANS=10101
43.017685	21.349575
55.053463	77.17588
57.071594	62.768879
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71.084099	38.616905
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109.10128	37.919174
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190.120743	56.432346
236.126938	59.650604
425.290039	201.031342
426.318695	14.514945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221585
PEPMASS=473.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAZIFYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O
INCHI=InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
INCHIAUX=JTOUASWUIMAMAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221585
SCANS=10102
41.039951	191.18663
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475.126495	34.761147
475.277496	59.062424
475.315186	84.956055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221586
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Foropafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1
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INCHIAUX=VVBFISAUNSXQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221586
SCANS=10103
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422.516113	32.290447
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465.306335	1715.171021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221587
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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300.145721	2955.405762
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345.106689	28.474945
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221588
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016221588
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691.066589	62.268238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221589
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=MISBTXJXWSXZBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221589
SCANS=10106
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368.195984	5311.862793
368.24942	22.617653
393.191284	1290.207153
410.218964	2969.456299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221590
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221590
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297.201752	240.667679
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016221591
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END IONS

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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221592
SCANS=10109
43.019062	848.145203
43.031155	519.346375
56.038189	138.850449
62.99044	434.500885
62.993748	191.612381
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101.039131	316.387299
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145.0448	3081.276123
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151.035614	120.677422
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155.031052	567.205505
155.066467	795.152588
163.036346	34.852554
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165.050919	17256.412109
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166.001328	10.241791
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171.061569	52.370567
173.051407	582.975708
180.063324	221.969604
182.054123	57.981674
183.061386	13366.639648
184.03038	11.489145
191.041611	40.306507
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197.053375	18.806534
207.072784	139.240051
224.061066	255.982239
224.065475	386.553894
234.083435	2504.633301
236.097382	332.935059
245.043259	123.374779
247.0392	61.103718
314.073334	70.411369
332.087158	1027.169189
332.094666	22.272907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221593
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-37822681 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1
INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221593
SCANS=10110
39.023956	209.884949
41.041122	196.853561
44.051292	375.501648
55.055279	955.841431
56.049377	118.799118
63.023643	78.902496
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82.065727	1078.471924
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89.019569	41.025688
101.019806	554.309204
102.023071	57.882828
107.029755	413.913574
116.030312	334.401062
126.974457	82.965622
126.989319	30.988976
127.001511	38.639191
127.019936	202.944641
127.024864	174.564148
127.035576	166915.640625
127.04911	6879.289551
127.362305	420.845551
127.369316	469.540558
127.675751	25.261974
127.943253	23.218069
128.005798	26.714434
128.061646	13.20017
128.195251	17.279406
128.221161	27.108145
128.276031	32.04945
128.325043	20.259924
128.504593	11.211564
128.69516	11.330429
128.959518	11.697317
141.050797	211.305206
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149.032425	174.854858
153.049637	124.170197
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156.062134	399.840454
164.043503	855.184631
176.04393	474.381409
181.082321	380.622009
182.076721	207.169022
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202.058029	359.082794
208.092377	1210.124634
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210.061432	30.30254
210.108902	33629.9375
210.127319	291.741577
210.272629	37.756359
210.528351	22.798281
210.53746	15.435038
211.130386	13.099751
211.152298	26.18808
212.026581	14.008656
230.089523	2576.773193
231.088669	41.408707
290.070068	226.392929
353.140594	59.528008
373.145538	4246.652344
373.169342	157.918259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221594
PEPMASS=359.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1
INCHI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2
INCHIAUX=BVMYCHKQPGEOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221594
SCANS=10111
39.024174	54.569469
42.035137	61.365959
43.019852	129.7034
44.051289	856.671387
53.039505	415.134033
55.018986	802.276123
65.039772	83.136208
66.047569	43.05883
67.055275	510.855896
70.029907	147.870712
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77.03933	263.00354
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81.063148	27.329447
81.070404	13195.604492
81.07663	91.411377
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86.06041	7677.058105
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109.065094	61665.601562
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112.040009	516.675659
123.080078	181.801254
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135.046921	69.125862
152.108429	250.076462
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192.1035	159.118973
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193.971832	54.623634
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194.090942	58.982162
194.11795	62822.652344
194.127258	32.616341
194.134415	632.78418
194.227112	18.793367
194.523026	45.403057
194.847794	11.831974
194.93988	11.762548
195.055298	11.602108
195.345901	16.073608
195.368607	42.026031
195.75209	11.737217
195.786316	45.018883
195.975464	17.907696
196.130905	20.493204
196.699493	31.08812
359.196533	1047.485107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221595
PEPMASS=417.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221595
SCANS=10112
77.039452	317.074921
94.040878	85.33873
119.035484	1702.57312
136.061707	16571.224609
136.073639	113.977699
137.058304	411.750763
188.025543	30.097109
203.074371	468.732697
218.096237	47.158512
231.067032	559.026978
232.076706	106.894264
246.088715	130.257645
267.032867	57.211582
267.044495	7761.04541
269.039337	622.175781
282.067596	15970.098633
282.084961	25.604359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221596
PEPMASS=434.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2636771 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221596
SCANS=10113
50.017334	73.159004
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124.07621	220.98613
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130.05162	94.518845
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186.101624	721.431885
203.068619	1859.450073
214.098053	469.551422
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216.116257	88.853378
230.094025	79.846207
232.107437	52.537838
243.102249	287.508911
260.100067	315.18985
261.10257	185.953415
261.111206	5571.497559
303.110016	525.127258
317.116577	128.40213
317.128296	348.373169
319.169678	26.463516
347.13681	104.66507
373.138092	67.55761
388.126648	111.032486
388.164062	14865.948242
406.175964	120.568535
416.158142	46193.839844
416.181976	920.212708
417.474182	31.906601
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418.390533	14.751634
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420.020874	15.860733
434.169037	7707.040039
434.193665	99.250938
437.743408	22.702208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221597
PEPMASS=290.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163235 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-2-19-11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,19-20H,2,7-12H2,1H3
INCHIAUX=ZVMUZUGAKIWVBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221597
SCANS=10114
27.214584	10.432166
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128.061661	43.372395
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227.143311	1353.432495
244.171783	36.87431
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290.201477	56.546291
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290.223541	76.54657
290.23288	54.378689
290.241943	12.565069
291.202698	15.395574
291.224792	30.222284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221598
PEPMASS=443.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221598
SCANS=10115
81.070534	106.0
95.049034	91.0
150.952408	78.0
161.095596	96.0
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196.61882	11.0
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452.829224	11.0
625.29248	11.0
853.09552	11.0
1157.921509	11.0
1275.52063	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221599
PEPMASS=421.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221599
SCANS=10116
39.024273	101.089958
41.040062	671.423462
43.019318	83.035522
45.035309	291.55957
55.018356	432.263733
69.034218	1597.120361
73.028915	3242.668945
79.02298	37.220394
86.036896	51.152206
95.046829	89.465202
95.0616	97.939445
99.044029	23560.462891
99.055984	241.506348
99.060936	46.579903
99.816475	26.88662
105.069931	256.709778
109.061852	39.887989
110.999603	485.29953
113.059532	2340.356445
113.070602	81.688042
114.067612	30867.818359
114.079063	192.916107
114.189766	22.060467
120.054276	48.966461
123.042633	557.82196
123.055725	98.103477
129.010086	1827.209839
131.008224	260.974731
133.067719	155.27652
139.005829	103.856499
140.083038	105.782074
141.010284	1562.594849
141.047287	365.456421
143.006973	174.75975
148.0737	53.049568
163.098022	64.432762
169.041794	4754.57959
169.052856	65.560661
171.039612	690.080078
180.064133	790.051025
194.080185	103.342926
197.036591	244.639984
199.034668	63.857674
207.087585	1514.272461
224.088806	558.631104
225.097473	1089.172729
241.062576	1104.151245
243.061081	173.939453
293.126221	119.766884
294.131927	651.303406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221600
PEPMASS=508.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221600
SCANS=10117
39.024826	500.753845
41.040443	865.149048
42.035419	175.639572
43.019314	1301.891968
43.056038	2540.629639
45.035137	235.132889
55.019257	112.38765
55.055435	1257.815552
57.034683	651.945618
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58.995834	345.542145
59.050026	219.09549
65.039314	114.307449
67.055084	1915.870605
69.034561	247.820389
69.070473	2154.00708
70.995827	476.180847
71.013039	353.717438
71.049767	5324.024902
71.086159	213.994247
77.039993	159.34407
79.05497	792.72522
81.07045	4189.661133
83.085541	1219.619873
85.065208	458.315613
89.023842	396.081879
91.05426	1421.043457
92.062683	187.147903
93.07019	1234.89856
95.049934	735.849915
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97.010818	565.35791
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97.101562	986.085693
99.04393	420.959106
99.080368	1546.543701
100.022484	145.531281
101.096405	398.526917
105.070168	1106.276855
107.074409	141.995636
107.085747	2140.196533
108.080978	894.779602
109.065353	673.676086
109.10144	4999.120605
110.111526	45.113712
111.026703	1638.707642
111.036377	56.599495
111.080559	803.710327
112.021744	2243.574707
113.01944	50.395885
113.059929	1620.425903
117.070473	146.346298
119.084808	752.865601
121.065369	122.86834
121.101227	1305.961548
123.026459	767.060913
123.080925	694.738892
123.116806	329.267975
125.042534	1984.570068
125.097015	1085.091919
126.037468	786.152039
127.075066	208.542938
127.111481	141.634354
131.069489	184.210785
131.085968	120.950325
132.080643	420.263428
133.101471	300.701935
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135.117111	681.44165
137.042343	639.855347
137.096603	824.272278
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139.110214	465.352173
140.053741	354.484192
142.077347	189.564529
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145.100754	274.345062
147.117722	582.938416
148.032745	181.202911
149.132248	675.734558
150.036194	387.520203
151.057327	156.583282
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152.052841	1692.959961
153.091431	259.964325
155.106888	218.804779
156.09404	281.743347
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159.115906	318.259552
161.131271	122.10511
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164.053207	2410.982178
165.128418	553.58429
166.068695	5695.26416
167.05481	64.952087
167.14473	169.22377
168.047943	112.851799
173.132111	83.968758
176.052689	372.150665
176.119904	77.825737
177.07312	127.037849
178.068466	2574.546143
180.063766	152.732101
185.078613	120.192711
187.056137	81.485764
190.067505	158.515778
192.084198	340.120728
194.060623	123.479111
194.099182	612.343018
194.127731	68.242134
202.064865	77.08007
204.08432	555.480286
206.098557	464.097565
207.174057	125.623909
208.115326	301.845734
216.083298	126.237602
218.100296	180.077835
219.175339	167.056519
220.080627	138.847214
222.093613	192.638199
225.182999	164.576813
228.084549	145.521729
230.098831	553.202454
232.116501	111.357674
234.095032	147.619095
244.116043	237.670105
246.132431	148.732803
248.111572	169.55307
260.146454	161.910629
274.163025	142.472198
278.156921	300.539185
284.146362	730.454712
290.195435	125.463409
292.175507	145.388031
302.158508	1412.787842
304.208221	122.475441
314.193756	557.60321
320.167084	7850.29541
322.16452	167.946701
330.18866	163.824722
332.204773	2136.395996
360.234314	422.447235
384.235291	646.520264
402.246765	2094.561523
420.257202	2542.053711
428.262268	236.513458
472.2565	121.326309
490.265228	199.390198
508.274139	1015.608032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221601
PEPMASS=530.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221601
SCANS=10118
342.152649	415.523407
344.146942	55.129246
530.255859	146.13382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221602
PEPMASS=494.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2508 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
INCHI=InChI=1S/C29H39N3O4/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3
INCHIAUX=KGMOFBPANMLEMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221602
SCANS=10119
41.039948	92.520126
43.018948	143.662567
43.057533	63.463558
45.035168	230.800247
55.055435	1437.398804
57.034184	196.997375
67.055031	256.568573
69.070282	887.950806
71.085793	106.22303
79.055527	264.616974
80.049934	56.581459
81.070122	644.987976
83.04895	168.051544
95.061287	103.213921
96.056801	77.171974
97.06498	548.129883
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109.077759	394.61203
110.096596	161.878113
114.03318	73.766281
119.060905	81.62088
126.092125	58.951973
136.088104	272.79007
137.110947	73.199219
144.07988	68.926064
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175.07457	79.942215
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300.159882	939.663696
310.144592	267.920471
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327.171753	902.003052
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340.166016	12306.458984
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350.186096	52.74308
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354.17038	277.817078
354.181335	14136.339844
355.170654	195.23996
355.200775	374.34256
355.207855	59.611931
363.170746	51.905636
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364.193542	68.173233
365.184845	149.183105
365.211884	64.195351
366.177643	78.247734
366.191895	138.317093
366.206543	60.517609
367.185608	156.368073
367.19931	166.375397
368.187256	607.690674
369.21756	71.480942
377.185791	78.779739
378.199158	65.455711
379.203522	916.132935
381.216339	341.310059
383.196442	383.494598
385.212097	2627.996094
386.208862	75.29351
391.204681	57.702877
393.211243	69.711784
393.221008	130.795029
394.211487	319.72879
395.220337	4180.671875
397.211914	134.854828
398.219116	309.056396
408.229187	2073.592041
410.208038	918.33374
413.241791	250.802261
413.245911	338.300934
423.22995	669.048523
425.224182	86.157585
427.25412	87.303154
438.239349	1091.609741
439.14978	90.206436
439.209564	82.520813
439.222382	54.839119
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439.271729	618.08374
465.259552	370.777679
478.279846	149.857864
494.300079	2365.936279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221603
PEPMASS=515.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK 571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
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INCHIAUX=AXUZQJFHDNNPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221603
SCANS=10120
57.035362	84.0
72.045433	523.0
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96.231712	11.0
100.075844	816.0
111.650505	11.0
143.217743	104.0
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170.2668	11.0
261.111694	85.0
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278.072906	129.0
280.072205	68.0
294.06134	163.0
294.067474	83.0
295.071594	251.956833
295.078888	125.043167
305.09671	34.0
310.046326	937.0
312.045258	221.0
312.054688	58.0
324.115875	101.0
338.075714	105.0
366.072571	73.0
382.067657	1003.343262
384.065643	456.804871
384.247681	48.0
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411.107422	50.0
485.6763	11.0
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777.856323	11.0
809.822021	11.0
991.868591	11.0
1096.943115	11.0
1162.115356	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221605
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221605
SCANS=10122
91.054802	2519.361816
366.116333	78.205841
408.123413	5217.512207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221606
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221606
SCANS=10123
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43.019562	913.90332
52.347935	85.449516
65.039505	3204.965088
76.03949	1050.678711
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92.903	16.10004
105.070656	243.779358
115.054825	1653.703979
117.07	9552.629883
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127.054611	142.674652
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133.064484	92.648117
137.041855	1217.649414
145.064835	7642.300781
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174.090134	147.030426
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180.084671	127.088364
181.09938	154.456772
191.052185	532.552368
191.084549	546.576172
192.090668	192.307144
193.102341	541.479614
194.104782	50.602489
207.117599	1855.384644
217.102051	299.565186
218.104034	89.690857
223.111374	218.249146
235.112396	4480.606445
241.107727	169.311142
251.087006	133.825974
269.101257	1619.761475
269.1138	79.324829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221607
PEPMASS=424.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221607
SCANS=10124
38.964638	228.0
59.049034	93.0
91.484772	11.0
99.045273	102.0
99.081223	126.0
119.682816	11.0
121.061333	87.0
121.850616	11.0
123.044579	82.0
123.079422	90.0
124.556175	11.0
128.228775	11.0
137.098846	115.0
139.032867	132.0
139.07547	117.0
149.128616	27.0
179.107071	88.0
181.048187	49.0
195.062683	97.0
211.096161	87.0
215.101517	86.0
223.09613	84.0
225.07103	95.0
235.126678	58.0
253.112747	170.0
257.114685	68.0
279.145142	72.0
291.156128	21.0
309.159363	79.0
327.139893	94.0
351.178101	74.0
363.139557	77.0
365.228638	98.0
407.196686	93.0
423.23941	55.0
423.533478	13.0
426.15567	118.0
579.898743	11.0
586.178894	11.0
588.858948	11.0
860.137756	11.0
1236.336914	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221608
PEPMASS=479.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C
INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3
INCHIAUX=FBRAWBYQGRLCEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221608
SCANS=10125
39.024776	554.436829
41.040012	2153.728516
43.018726	277.15033
43.055779	3276.70752
48.985348	923.391846
50.981014	129.813446
55.018288	119.364204
55.055111	276.003662
57.034298	371.640289
65.039764	118.513603
67.054802	433.160461
69.034279	334.902313
69.071243	317.558838
71.049866	3423.614746
76.979675	2783.998047
77.039459	257.35907
78.976776	399.785187
79.053986	405.963654
81.069885	266.217407
85.066025	93.756966
91.054634	1364.439697
91.063286	146.74704
93.009918	919.198181
93.070473	1605.874023
95.007317	380.970398
95.050285	207.70842
95.086494	775.374207
105.010208	101.024536
105.070206	1442.680298
107.085464	3073.672852
108.055794	103.466614
108.104736	120.786232
109.101677	343.537872
111.082047	149.168015
115.053223	177.410416
117.070465	230.117035
119.025642	87.098816
119.047249	154.629623
119.086235	1707.436279
121.06469	5069.95752
121.100807	282.69043
123.081573	264.89975
129.071167	177.409515
131.084503	1180.789185
133.041824	256.497314
133.063354	214.341019
133.100677	240.427399
135.079849	1002.683533
141.069336	734.544983
143.0271	361.546448
143.061295	355.118164
143.085938	439.121185
145.063889	2097.409424
145.102051	332.058899
147.080185	4318.931152
149.06073	95.56292
149.096603	254.398438
155.062241	178.15239
157.041245	221.001633
158.073853	674.151367
159.01918	82.584991
159.080368	5169.412109
161.061707	90.861687
163.075882	331.696198
165.068756	228.389175
167.087585	170.259476
169.041245	161.817383
169.064728	226.895782
171.057983	451.335052
171.080383	1591.622192
173.095703	1127.990234
179.087372	412.182953
181.06636	157.066757
181.098938	309.303253
183.057281	1377.119507
183.081116	196.399612
185.056854	409.584045
185.071503	281.096558
185.097	550.377197
187.074615	1246.930908
187.114212	161.907516
189.09198	177.781189
193.102051	285.950806
195.079285	311.736328
197.096649	495.119568
201.089325	196.974838
209.095474	293.99707
211.051743	360.029388
211.109894	1297.572021
213.048965	144.676178
213.088898	123.410767
219.115234	111.371651
221.095825	256.031219
223.109528	400.599609
224.081818	206.995117
225.128418	133.381271
231.079758	122.661156
231.114594	114.403328
233.130875	215.215759
235.112579	293.079773
237.069	131.800735
237.090485	121.902573
237.128387	607.309265
239.107391	1251.658569
243.115906	107.00486
246.10347	246.62471
249.067352	95.00206
249.160065	99.890694
250.099533	715.815857
251.142151	1420.60498
259.110046	274.371582
261.126587	1870.567139
262.098358	163.11528
264.115173	588.362183
264.149139	229.496979
266.166565	3889.986084
273.068939	161.612457
273.124817	193.764297
274.131836	428.566864
276.150909	2645.123291
277.123779	254.8564
277.150177	492.082336
279.137726	3031.55249
279.178192	134.657898
280.119537	84.469788
285.106232	116.813515
289.158386	983.79541
291.139221	201.935028
292.110962	85.406357
293.153931	697.602966
294.161926	1986.348633
299.144836	309.163086
302.127014	338.909393
304.14563	1247.124756
307.13205	255.736389
307.167969	622.437378
311.120422	201.414001
317.151245	1085.021729
322.156555	422.90683
325.137238	886.646851
327.113068	172.170288
327.131104	162.745865
329.132538	1125.007812
331.123322	168.741852
343.146393	1399.083252
345.142273	330.732483
353.130219	370.522491
371.138702	242.869385
374.2677	88.639648
477.322144	33.220501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221609
PEPMASS=442.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221609
SCANS=10126
41.040253	158.347214
57.070839	622.254944
68.050423	442.749634
69.069885	84.177864
77.039551	493.743073
80.050072	686.913269
93.056236	241.34491
94.06517	972.552124
107.072685	533.891541
108.080994	573.290344
115.053482	234.223801
116.049316	77.200386
117.058922	159.161667
123.066666	157.010788
124.11187	913.330872
131.0755	67.684471
133.085083	91.832649
135.068573	249.006332
135.103806	371.314423
136.076614	588.207703
136.11293	898.380005
140.049805	563.737732
148.076492	131.449661
149.119888	301.971008
150.127502	1681.923096
151.054367	574.783264
152.062408	1015.690002
153.07048	1826.626831
160.11171	279.365356
162.125702	149.591141
163.052322	186.406616
164.058105	16.336605
164.066086	47.732677
164.110352	63.252396
165.069656	1249.322021
167.071671	1103.904785
178.064651	1774.34436
178.077484	1658.910645
178.123138	3575.606934
178.141479	52.840549
178.16098	218.666534
179.05928	127.153549
179.166016	203.272186
179.677155	23.455629
180.080719	10718.15918
180.095551	261.782623
180.17453	2108.304199
189.018723	15.557083
190.064957	6336.242676
190.085297	101.791603
190.155884	66.018799
191.062607	20.394285
192.077866	1042.318848
192.081985	51.081245
192.174942	995.97699
205.076233	2117.435791
206.083237	5256.057617
206.097687	236.672668
207.059952	111.224686
207.077988	92.105988
207.092163	125880.117188
207.109344	3892.567627
207.517471	294.784576
207.956573	10.149066
208.002594	12.277002
208.076416	158.977509
208.112854	30.441618
208.122284	36.479282
208.169083	263.115234
208.192062	87.415413
208.238235	22.260193
208.25264	22.464298
208.301346	16.975172
208.544189	38.816021
209.083252	85.528755
209.091019	99.096825
209.107559	278.312012
220.169098	1710.728394
220.189331	24.820803
235.097565	216.542038
301.13858	17.633432
314.130646	64.294777
330.200348	46.256531
371.250641	270.723724
372.249664	48.854122
386.261414	229.993164
387.262787	102.310135
397.22757	71.14489
414.250153	17.975332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221610
PEPMASS=464.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221610
SCANS=10127
72.081017	152.716446
207.102005	89.61367
408.228058	617.255981
421.226501	694.806152
437.24057	222.430389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221611
PEPMASS=365.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclofenil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
INCHI=InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3
INCHIAUX=GVOUFPWUYJWQSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221611
SCANS=10128
84.806297	47.0
91.196579	11.0
95.087318	98.0
105.070732	84.0
113.356346	11.0
122.510315	11.0
125.223145	11.0
128.99823	11.0
338.150787	106.0
949.553345	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221612
PEPMASS=387.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclofenil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
INCHI=InChI=1S/C23H24O4/c1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h8-15H,3-7H2,1-2H3
INCHIAUX=GVOUFPWUYJWQSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221612
SCANS=10129
26.383797	11.0
46.065685	71.0
109.102859	125.0
145.061859	56.0
159.078613	103.0
187.112564	134.0
234.07782	11.0
364.766541	11.0
368.760956	11.0
380.470215	11.0
387.161316	127.0
387.224396	45.0
387.249115	21.0
587.046204	11.0
830.457764	11.0
877.023376	11.0
1051.461426	11.0
1140.330811	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221613
PEPMASS=424.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-FOX-988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3
INCHIAUX=YXIAKADBIZQTQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221613
SCANS=10130
43.019238	3602.554199
44.014698	277.967834
55.055168	133.031708
60.045383	72612.09375
60.054874	1456.678589
60.270145	224.779694
60.656105	42.610508
61.040955	5267.303223
67.055115	180.694977
79.05452	215.484619
81.069412	134.526031
91.055641	188.516083
95.086823	101.936821
107.049591	4797.890625
121.065559	802.67627
131.049011	310.989105
133.064789	1031.853882
145.064987	3552.242432
145.073517	100.978706
158.071487	108.789635
159.080109	404.314545
187.112045	6960.753906
187.128326	77.641983
199.074951	2985.713623
229.124619	157.010178
241.083664	419.705261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221614
PEPMASS=324.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolciclate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N(C)C(=S)Oc2cc3c(cc2)C2CCC3C2)ccc1
INCHI=InChI=1S/C20H21NOS/c1-13-4-3-5-16(10-13)21(2)20(23)22-17-8-9-18-14-6-7-15(11-14)19(18)12-17/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3
INCHIAUX=CANCCLAKQQHLNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221614
SCANS=10131
42.035927	37.840469
44.980858	728.958008
55.05529	23.284376
65.03936	915.14386
71.990601	145.623642
77.039009	696.194031
78.623802	14.604553
79.054817	923.351318
91.054352	14146.65625
91.061546	138.814423
91.065895	72.888084
92.061134	301.790802
93.069939	987.806274
93.074135	76.345032
95.049965	75.057434
97.009003	43.040001
103.053902	181.175598
105.046539	78.682526
106.077873	626.966187
107.049164	398.178467
108.079323	80.120262
109.06469	442.5578
111.026375	141.411957
115.054771	334.465393
117.05645	80.42807
118.066132	246.313004
119.060371	495.213989
120.080727	11491.25
120.093002	111.474564
120.17128	15.340135
121.983963	15.189918
123.026428	4448.625977
123.033821	96.345451
123.040245	85.188896
125.042183	83.938011
133.051682	214.172119
136.020035	110.604065
137.041565	17.772507
141.069565	67.568901
143.059708	36.187355
147.025681	518.74707
148.075867	6726.555176
148.092438	81.690041
149.029236	2387.581055
149.038498	68.772247
149.046204	61.056278
151.026154	61.190983
152.052933	289.547791
164.043289	72.000313
164.053009	6344.650391
165.02533	228.192413
166.048676	103.516174
175.057465	200.870865
180.048035	966.333191
180.058411	19.261349
324.142426	94.263611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221615
PEPMASS=691.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adu-S100 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)
INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221615
SCANS=10132
97.028542	524.014221
136.061981	3854.543213
136.075241	35.461536
179.01535	47.215935
250.091766	347.479187
268.104187	49.999794
290.947266	26.032814
312.047302	281.282257
328.026794	674.011658
346.039032	323.415924
372.935608	72.240158
423.970978	370.949371
441.981506	78.561935
460.071838	68.804352
507.992035	72.156784
556.00293	22.041721
556.01178	435.986816
557.025391	31.233351
561.134277	43.565235
595.124878	67.031509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221616
PEPMASS=410.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTV-803 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1
INCHI=InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
INCHIAUX=MISBTXJXWSXZBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221616
SCANS=10133
72.056656	158.0
94.052155	91.0
105.06797	30.0
107.059311	289.0
107.072861	233.0
120.082336	111.0
121.073372	208.0
133.074478	81.0
134.083328	215.0
147.021255	116.0
148.740189	120.0
151.101685	105.0
175.123032	282.0
175.14682	149.0
191.009064	89.0
192.110962	338.0
223.141266	80.0
228.695831	11.0
259.08313	73.0
368.079315	99.0
368.196136	2108.246094
393.194397	833.339111
410.218048	1017.113098
411.536987	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221617
PEPMASS=297.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BATELAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn2C(N3CCN(C)CC3)=Nc3ccccc3Cc2n1
INCHI=InChI=1S/C16H20N6/c1-12-17-15-11-13-5-3-4-6-14(13)18-16(22(15)19-12)21-9-7-20(2)8-10-21/h3-6H,7-11H2,1-2H3
INCHIAUX=PUHMYHQVPODHCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221617
SCANS=10134
41.038811	187.739868
42.034084	2391.424805
44.049305	560.755188
50.015217	110.331947
55.054214	192.112976
56.04974	2433.87915
57.044769	1557.434448
57.056808	213.396759
58.06501	1350.638672
65.038406	119.460258
67.041908	506.676392
68.048973	667.69519
70.065178	5165.20459
71.060112	344.486755
77.038216	1156.146606
81.056587	96.056488
82.065407	2243.824219
83.060135	936.332092
84.055359	185.479752
84.067955	7709.59668
84.080818	978.71405
89.038689	485.014679
92.05011	119.762207
96.05542	1200.052979
97.077423	289.970001
98.083641	809.261475
99.091492	6051.233398
100.086555	189.882858
101.039154	186.004166
101.107552	366.697388
103.054527	1487.732178
104.04921	639.249634
109.076202	708.796387
111.091667	130.773376
116.049522	1465.509766
117.056503	1659.795288
117.071075	213.101151
128.048798	1817.739868
128.062363	91.543243
129.058044	249.803375
130.065247	3031.513672
131.06015	2770.484863
131.07048	257.064148
140.050217	102.660393
142.052444	326.903259
143.06041	645.645874
144.081161	550.783142
146.069748	186.064163
155.063675	251.361938
156.055939	513.886108
157.076035	872.637146
159.091431	81.543243
167.060211	96.494415
170.070908	177.99234
171.093353	338.131165
172.086823	554.858704
182.071854	185.097656
183.091003	153.935837
184.084412	433.376801
184.101593	127.067657
186.102982	6079.734863
187.095459	309.778015
197.08223	1765.326294
197.10704	157.580902
198.10437	485.326569
199.098114	6496.775879
199.111221	350.189758
200.118408	386.241302
202.135071	450.545715
211.098007	222.347275
212.09259	490.340271
212.118149	447.814545
213.127243	205.358444
214.110626	118.339607
214.133453	1010.55365
223.098724	410.320129
226.106888	410.052704
226.133423	291.032806
228.124252	795.635925
228.150024	1574.598755
229.143768	205.264954
237.101135	66.018829
238.110626	176.154144
240.124222	6323.074707
252.127853	104.313118
252.15451	92.996498
253.133194	364.699585
254.126617	573.344604
254.13884	1008.465881
266.140472	641.213501
269.180359	288.430267
280.154663	224.210968
282.155121	275.106628
297.181854	7467.063965
297.205231	37.671555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221618
PEPMASS=473.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAZIFYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O
INCHI=InChI=1S/C23H32N6O3S/c1-25-21-20(22(31)26(2)23(25)32)29(17-24-21)16-18(30)15-28-12-10-27(11-13-28)9-6-14-33-19-7-4-3-5-8-19/h3-5,7-8,17-18,30H,6,9-16H2,1-2H3
INCHIAUX=JTOUASWUIMAMAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221618
SCANS=10135
42.033718	322.061127
44.050045	70.936996
44.979633	867.575378
56.048798	255.276703
58.065422	329.364929
68.048843	99.699875
69.044327	228.316971
70.065216	2408.48877
73.010559	1486.835449
80.049942	107.248772
82.065125	590.424194
83.059891	114.064766
84.044304	2269.010498
84.080635	550.291138
86.060211	216.328125
93.057129	51.114594
96.080803	354.423615
97.075676	3763.525879
97.088303	95.275284
98.059914	194.909348
98.071838	80.363617
98.083603	4634.356934
98.096603	467.694641
100.07547	804.586182
101.107048	97.887779
107.059685	431.416168
109.010368	1368.084595
109.040321	38.732685
111.004028	136.511841
111.092247	289.132263
112.074562	86.54071
113.107033	348.387421
117.070122	119.929543
118.078575	90.018913
123.026093	13147.020508
123.0401	159.826843
123.0914	231.741257
124.099571	562.349792
125.070786	673.895569
127.122276	44.317108
134.071503	827.091858
137.040863	194.265656
139.122772	3331.507324
142.109344	346.953064
149.042236	1227.107178
149.057495	20.13666
151.057358	7182.953125
151.071625	65.114624
151.968338	24.130808
152.081909	944.284973
153.053085	283.533569
155.111908	48.790928
155.117844	268.819733
162.06691	368.238373
165.137878	166.015198
180.077042	957.385742
192.074585	313.591095
194.100479	200.37085
198.087997	246.121384
219.087021	858.448853
223.079269	39.955978
234.117935	1058.812744
237.098053	1464.619141
237.143372	194.817841
249.142349	1950.049683
261.142151	50.87735
266.125702	143.891266
275.158447	822.184204
280.141541	345.745453
291.150909	17.11548
293.168182	7154.834473
293.180298	115.754196
293.187317	80.163467
294.166473	28.862068
295.155731	40.609352
295.16391	121.3797
320.154053	160.708755
335.178833	187.71019
361.19873	92.84761
363.213196	1175.639282
455.221863	737.688293
455.226257	18.09314
471.215546	90.713707
473.058685	17.071337
473.232666	13887.351562
473.260834	131.037216
474.215149	22.113495
475.245178	201.771484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221619
PEPMASS=465.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Foropafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1
INCHI=InChI=1S/C28H40N4S/c1-19(2)23-14-24(20(3)4)27(25(15-23)21(5)6)26-18-33-28(30-26)32(13-12-31(7)8)17-22-10-9-11-29-16-22/h9-11,14-16,18-21H,12-13,17H2,1-8H3
INCHIAUX=VVBFISAUNSXQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221619
SCANS=10136
42.034119	41.455212
44.049694	92.72934
57.057529	83.30838
65.039986	34.571808
69.044884	136.264328
70.065582	89.130608
71.059624	33.592129
72.080711	2196.285156
72.086044	14.22255
92.049347	158.545868
94.065536	20.185131
103.031975	135.702087
115.033211	27.293272
118.062431	27.349295
129.069168	17.366276
140.039093	30.920341
143.086227	135.38324
154.077759	23.001657
155.086258	31.461233
157.102509	28.917738
168.091156	15.195107
169.101028	113.741562
169.108963	17.133772
171.117081	27.983648
183.117477	231.14064
185.13089	73.191597
189.165146	15.107012
200.145157	44.997597
200.158035	25.715189
211.14978	64.561661
213.163086	30.993086
226.170715	97.87545
228.174881	84.738274
243.122131	42.725571
243.195602	14.557207
243.198898	82.1978
259.149872	19.720181
285.144379	22.948843
295.21637	39.212418
313.168213	12.017223
327.18634	23.663479
327.200806	22.5033
328.193726	94.922836
328.201965	29.08609
420.246918	4545.550293
420.271149	24.118341
420.282532	32.853905
421.23645	45.460964
422.244751	105.307274
422.249451	40.196526
465.296722	42.787998
465.306549	115.966881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221620
PEPMASS=494.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2508 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
INCHI=InChI=1S/C29H39N3O4/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3
INCHIAUX=KGMOFBPANMLEMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221620
SCANS=10137
41.038429	116.540886
45.033722	348.156372
55.054199	1060.186646
57.033413	101.122513
67.053864	283.784454
69.069748	1213.306396
71.049309	62.447441
80.048653	122.735275
81.07032	273.739227
83.050209	145.027374
94.064339	107.809967
97.064285	465.820831
99.08078	1023.154236
106.064461	67.895264
109.076942	233.882843
110.096161	317.664825
132.083054	59.426342
146.070526	47.877003
147.080811	178.745819
149.091843	65.762093
150.094101	55.538506
161.058685	108.310265
162.106384	120.903526
164.118973	69.606262
166.122589	79.464142
171.090378	38.725307
175.077148	79.893242
177.124908	62.783474
187.076767	116.94445
192.070923	92.800926
192.07962	75.89608
199.123688	90.904907
211.087738	49.619377
215.094406	83.025917
226.086197	320.169128
229.108047	34.328804
240.090469	166.205475
253.096558	165.853409
258.109436	107.246269
259.119202	258.302094
267.111359	107.316597
268.114716	66.716583
269.090912	139.743103
273.13443	514.862854
280.137543	51.98735
281.134247	184.56575
285.122772	7512.400391
286.14566	152.40065
287.123627	41.887745
295.145172	276.909058
298.142487	96.658569
299.138428	1428.394409
300.136383	58.804695
300.146881	2176.805176
300.154114	59.141666
300.157715	846.837341
301.146545	43.573093
309.148315	87.010101
310.145172	72.097618
310.158447	168.87912
311.138611	467.151367
312.131409	116.252441
312.162537	459.108521
313.158112	139.716934
314.136383	106.088455
314.175018	337.947021
324.159088	272.850494
325.152374	112.414536
326.174988	300.841553
327.159485	146.860596
327.170563	755.946472
327.182037	69.657059
328.190521	94.454674
337.15683	170.580673
338.175751	84.979492
339.159393	635.55365
339.170258	557.030945
340.148163	67.314026
340.164886	8722.383789
340.197845	47.050018
341.185577	1129.877441
342.180389	230.497604
343.621063	43.604374
347.176178	74.461197
351.178375	103.978996
353.184113	220.043289
354.180939	10307.399414
355.202026	76.831039
356.169525	61.611076
363.17215	68.215523
364.194855	92.725395
365.183929	90.35511
366.181671	227.237259
366.198456	83.832848
367.209015	32.113659
368.183746	287.498566
369.205566	45.378773
379.202454	529.200745
380.197266	140.750916
381.218872	470.941589
383.199829	224.516022
383.227448	74.967331
385.211639	1636.025513
386.205902	56.683601
393.21875	32.265091
394.209839	340.503418
395.200562	81.829491
395.220856	3156.022705
407.194672	43.815788
408.228455	1513.413086
408.271301	36.506771
410.208527	477.137512
413.244171	456.964844
422.243988	69.817024
423.216827	82.5252
423.229431	252.638199
425.243896	478.548187
426.249939	49.547592
437.243042	82.555733
438.239471	706.00647
439.133972	49.958893
439.246521	23683.0625
439.270569	144.358856
439.331451	51.163105
439.697723	15.969226
440.574188	32.131573
441.069305	31.548622
465.262756	169.822357
494.301727	1828.643555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221621
PEPMASS=540.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NK-1 Antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OCC1(c2ccccc2)CCC(C#N)(n2cn[nH]c2=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C25H23F6N5O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-14-23(18-5-3-2-4-6-18)8-7-22(12-32,13-33-23)36-15-34-35-21(36)37/h2-6,9-11,15-16,33H,7-8,13-14H2,1H3,(H,35,37)
INCHIAUX=ACZWFJDLNLZWDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221621
SCANS=10138
37.897278	58.849281
68.048355	101.912239
79.054085	80.521004
81.044937	350.928101
83.060707	302.048187
86.034561	1270.985718
91.053772	902.671631
92.049698	198.710861
93.044304	267.759674
104.732658	40.131397
105.033722	248.141769
105.043312	180.181046
105.058311	29.197565
105.069786	4917.672363
105.078148	151.781403
105.822754	25.425001
106.064407	62.346497
117.070229	208.843323
119.060081	477.527374
128.062073	91.490044
129.070068	507.990356
130.06424	128.955872
131.085205	228.561325
141.069138	265.918884
143.071808	74.893677
143.085831	96.475739
144.06958	28.64975
144.080078	1023.023071
153.068237	280.553986
156.079727	90.508377
158.0961	311.177734
159.080627	297.749023
168.079468	607.889343
170.096802	928.619019
171.080109	99.193085
180.080124	835.930176
186.090942	92.775337
188.107162	112.804688
195.09256	141.894257
197.107391	6634.622559
198.011826	23.433075
201.033035	492.912384
215.118469	494.100555
221.037338	844.475952
239.100433	68.140472
241.044266	4176.635742
241.059692	142.082794
253.101852	54.962643
253.111084	182.088425
265.106079	292.721802
271.117767	115.900124
273.137238	147.282486
282.134521	2992.376465
282.148712	78.029793
283.068909	17.311918
283.131195	29.205395
300.144257	1180.569458
540.180176	304.38855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221622
PEPMASS=479.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C
INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3
INCHIAUX=FBRAWBYQGRLCEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221622
SCANS=10139
41.038902	543.7099
43.018265	258.543854
43.054493	1615.64978
48.984371	417.526428
50.980709	175.877243
57.032921	106.78933
67.055061	215.350998
69.032898	234.473679
69.069778	208.807022
71.048798	1284.526978
76.979057	926.368408
78.041412	121.368416
78.975586	236.210678
79.053391	379.596619
83.048302	139.526321
85.06498	134.280731
89.059456	78.05265
91.054047	743.894897
93.010216	845.281067
93.069969	805.631714
95.08416	185.122787
97.066452	126.631538
103.05481	97.456177
105.070251	471.614197
107.050087	99.666656
107.085449	1252.374023
109.064735	113.315811
109.100822	173.158112
115.053757	143.473755
117.067383	120.754417
119.085068	693.064026
121.065109	1925.849365
121.100609	376.035187
128.061432	81.877167
131.086121	374.877289
132.057373	111.859673
133.100647	350.89505
135.079926	944.403625
141.069565	256.841888
143.062912	148.596542
144.056717	202.929932
145.065308	847.37616
147.080307	2174.059326
149.095795	170.947433
157.040512	87.929817
158.073273	411.24585
159.081009	1845.204468
161.097488	511.507324
165.069611	79.140327
167.086411	249.508865
169.043137	107.877167
169.076065	143.175522
171.059219	283.105255
171.071884	91.333305
171.081573	779.259033
173.058029	229.035156
173.095749	489.672516
175.076157	90.421028
179.086868	171.421143
183.057159	847.736572
185.052551	129.742233
185.060806	274.76651
185.073425	159.210434
185.094666	197.905502
187.075226	994.345764
189.091888	56.631622
192.091751	65.701767
195.113647	163.070267
196.090942	241.736877
197.095901	397.953033
201.092087	87.315773
209.097061	296.912445
211.052032	210.263321
211.111954	747.786316
213.094498	201.856735
221.094864	221.912354
222.103104	297.01767
225.093994	185.982468
235.111465	146.501923
237.069641	88.666656
237.091385	249.157623
237.127213	582.311646
239.106339	814.263367
246.104477	143.947433
248.123657	106.719261
250.100372	423.351013
250.138977	109.070023
251.067947	71.912277
251.142639	802.793945
253.122177	199.234497
259.117157	140.684143
261.126495	1113.703125
264.115173	315.094604
265.159576	392.195312
266.166473	2449.714844
267.16507	224.177658
273.129944	301.614136
274.074066	99.736801
275.136414	266.249695
275.143829	252.171494
276.150085	1856.57959
276.16452	87.649117
278.129669	85.736755
279.138794	1483.869141
279.177856	242.32991
285.104095	262.571655
287.10498	75.929855
289.158997	783.553101
291.139984	183.630295
292.138733	118.441788
292.146362	381.488037
294.11557	86.596466
294.161072	1758.572021
295.187317	77.98246
299.14505	197.228088
302.130157	287.578888
304.145782	1093.083496
307.131958	138.947433
307.169586	547.163635
317.154572	1209.329224
317.169769	65.578934
322.160156	532.733948
325.135864	446.105286
329.128204	981.412231
331.127228	329.929291
343.146454	1082.839966
353.12915	198.719223
371.141815	381.459991
373.138794	171.620499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221623
PEPMASS=512.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR3 antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1
INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)
INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221623
SCANS=10140
175.038757	107.0
225.02446	92.0
237.960098	471.0
297.054871	109.0
468.037567	46.0
512.024963	813.254089
512.049805	59.0
514.026184	195.911758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221624
PEPMASS=490.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR3 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1
INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)
INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221624
SCANS=10141
44.979088	47.888103
45.033615	95.465958
56.0495	238.632202
58.995224	374.780579
68.050316	75.44577
70.06353	69.595039
72.04332	106.995346
76.951431	253.714859
86.060188	215.87886
88.076057	86.570351
89.039078	69.296288
96.04438	125.289024
98.00515	287.451385
98.060196	769.471008
98.068893	113.113449
100.022446	96.371788
100.076111	191.564499
102.967033	3493.491211
102.975075	115.447601
104.962029	250.620728
115.087456	93.804199
117.10247	148.75592
122.998909	127.722565
127.086571	81.301369
129.977966	1042.372437
130.11972	12.159492
132.961334	141.748886
137.070053	49.39436
141.977661	180.15889
143.993332	300.755463
143.999252	157.093246
144.011688	83.932121
145.991043	53.994305
158.967865	56.713211
158.976562	11694.907227
158.985809	64.888756
159.988068	1007.665344
160.302002	46.773956
160.973709	3554.788086
169.971985	1132.535156
171.988937	1860.906128
173.985001	145.083176
175.981537	53.250885
187.983994	5994.392578
188.008087	19.964226
189.979736	25.483213
197.967453	715.227173
199.983795	121.987709
205.994034	68.256256
214.016525	73.167816
215.9785	17811.638672
215.997101	138.794876
216.005661	20.045732
216.887466	15.925854
216.972412	103.496353
217.974457	830.12085
217.995041	232.306442
232.031921	231.744553
233.004913	113.821999
234.02565	70.195396
246.042618	73.191109
256.029266	246.938141
258.024323	73.77597
258.044952	2149.65918
259.017303	26.393185
260.040894	555.104858
275.071259	2221.091553
277.069061	631.755371
301.047913	17.259979
329.954376	248.512558
345.947296	58.132393
345.955292	39.256489
347.03299	127.129227
349.036194	121.393997
355.92807	118.20813
373.942871	259.889404
375.946106	271.181427
446.052643	212.488983
472.033203	226.541763
474.030365	104.543365
490.042114	1385.569824
491.034637	169.409882
492.040771	794.723633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221625
PEPMASS=332.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3
INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221625
SCANS=10142
38.015152	21.0
43.017342	202.0
43.020432	101.0
43.028675	223.0
60.052334	125.0
61.01033	105.0
62.990196	114.0
69.034637	93.0
70.040222	4852.0
70.044418	127.0
70.079918	49.0
71.037712	60.0
80.999794	317.0
81.069313	124.0
82.040413	1024.0
83.046959	526.882141
100.968124	127.0
113.019341	105.0
115.055206	145.0
115.065552	73.0
121.042892	87.0
122.097496	86.0
127.035431	1801.498657
127.047623	99.0
133.045502	106.0
133.058182	73.0
134.165604	28.0
135.059692	185.0
136.974457	67.0
141.014664	304.0
141.049377	420.0
141.055695	118.0
144.971725	14.0
145.0448	504.035706
147.063156	105.0
151.036041	110.0
153.046234	69.0
153.052063	181.0
155.038422	73.0
155.065811	41.0
164.041611	255.0
165.051544	2408.0
165.251266	52.0
173.053772	255.0
183.062378	3056.22876
184.075012	49.0
206.056793	93.0
234.078323	66.0
234.085526	170.0
252.090439	69.0
333.528198	40.0
881.617493	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221626
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-37822681 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1
INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221626
SCANS=10143
28.695816	38.56974
41.040276	135.338272
42.033543	75.557808
44.049931	292.14444
55.05497	432.959808
56.050026	190.3871
65.038864	185.709198
67.04438	40.772381
67.05442	495.222137
69.070244	191.962585
70.064308	48.230217
77.038361	115.172142
80.949158	46.146347
82.065102	876.752441
84.081345	454.543549
101.018661	308.941925
107.029167	541.889221
116.029907	304.6586
126.961227	40.916203
127.016136	55.590691
127.024277	96.014061
127.035324	74334.210938
127.043106	63.232368
127.04921	1279.287842
127.056229	34.757076
127.362434	80.785973
127.651596	12.105643
127.844498	12.346141
127.877655	23.615208
127.892448	22.040014
127.933975	27.56901
127.955864	15.727224
128.026703	27.910608
128.085587	15.257961
128.158234	12.465975
128.394058	20.229769
142.046738	112.336937
144.034241	37.887272
149.033386	63.278214
154.042664	66.882263
156.062103	297.722748
164.042709	524.269592
176.040695	90.093437
176.047424	105.774147
181.084183	104.734306
182.076401	475.480591
182.089233	89.085327
202.059143	122.728172
208.093018	901.30896
210.109283	22383.443359
210.128754	33.860676
211.308762	49.467812
212.215118	11.930166
212.417801	27.946083
230.090439	2156.495117
290.074402	98.206116
353.140808	79.586617
373.144806	2909.090088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221627
PEPMASS=417.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221627
SCANS=10144
77.038109	123.138084
119.035133	578.571045
136.061966	6853.496094
136.070602	246.813492
203.07309	130.809799
212.094574	101.14164
231.070587	50.537189
232.073471	251.436981
267.044464	4315.318359
269.040741	380.69574
282.067902	6400.803711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221628
PEPMASS=359.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1
INCHI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2
INCHIAUX=BVMYCHKQPGEOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221628
SCANS=10145
43.01823	205.11087
44.049595	778.72052
55.017941	235.662964
77.04052	58.377655
79.05397	2073.501221
81.038147	92.242767
81.069855	7435.947754
81.078796	150.952377
86.059998	5102.422363
86.068596	75.790359
95.085434	115.429543
109.052048	79.222328
109.064461	37134.960938
109.07724	304.455414
109.625259	38.018627
109.815422	24.069265
110.251503	33.498405
112.039841	256.933563
123.080635	166.357452
152.106873	144.008484
166.122421	291.407867
194.117889	35637.09375
194.133255	210.150513
194.501617	27.621485
194.983536	37.332829
195.012939	25.445549
195.25351	29.558664
195.308197	17.381842
195.380066	23.814505
195.451843	19.294283
359.194824	924.118347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221630
PEPMASS=434.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2636771 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221630
SCANS=10147
85.051811	76.92894
93.057541	64.306435
94.066551	69.11454
98.06028	68.022415
103.045387	97.020241
104.060989	81.86084
106.06469	144.68782
116.036316	79.254349
117.041901	78.020798
117.058327	60.853741
118.05204	196.97316
118.064049	62.761101
123.060349	26.212494
124.06395	29.096416
124.076408	54.635769
127.034622	121.338928
130.066605	124.624855
131.060699	59.302395
133.044617	537.055847
137.102631	60.89801
143.062241	62.712368
144.066772	132.687515
145.076492	536.940247
146.04744	122.24501
148.076248	56.35965
153.050491	223.831863
157.065781	103.280724
158.067978	127.351723
158.072433	127.857773
158.082916	96.210464
160.062378	80.628807
170.072372	84.363747
171.079178	40.135468
172.086212	211.029495
173.056976	4027.297119
173.069473	87.889275
174.078873	190.855743
184.08725	278.821075
185.056778	365.030029
187.111862	58.50552
203.069534	1189.918945
214.098846	175.982651
215.105179	1974.712158
243.09819	126.644936
260.09201	49.739426
260.101685	188.517227
261.102325	65.117744
261.111115	2682.675781
261.124725	42.32645
276.09549	49.390484
303.106384	114.669991
317.12619	342.321625
319.166809	62.94968
344.136383	61.949734
345.145477	48.100674
347.131714	85.157211
347.145508	37.373821
388.16333	6756.123535
388.186707	44.796757
391.097931	25.28978
406.174896	63.098373
416.157684	18786.167969
416.846191	16.19425
420.153137	27.240021
434.168549	3562.671143
434.223572	47.949757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221631
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163235 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-2-19-11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,19-20H,2,7-12H2,1H3
INCHIAUX=ZVMUZUGAKIWVBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221631
SCANS=10148
38.015079	16.219631
39.023071	84.944862
41.038864	129.832794
42.033962	176.539505
44.04995	272.011383
46.065422	32.367577
51.022324	33.920254
53.038658	38.105133
55.054123	415.131836
55.408974	12.595111
56.049385	1178.615112
57.070469	130.703705
58.065216	7014.605957
58.932995	11.293032
65.039055	357.259827
67.054207	2213.239502
67.059998	32.149521
74.059151	29.657925
77.038528	567.726868
79.054375	117.312836
84.080574	3568.921387
84.090431	41.436844
85.171494	10.832989
86.096687	650.239502
88.075439	35.363689
90.987045	27.587543
91.054161	4124.255371
91.067528	48.817848
93.056099	21.120483
93.069641	1103.813721
95.049141	26.830231
95.072372	21.117079
95.085358	3302.279297
95.093109	41.971889
95.103195	25.058184
102.091171	3560.270752
103.053505	66.258255
105.070381	426.936096
107.049408	209.098633
109.064552	101.431702
115.054619	49.249134
117.069458	104.753136
119.048706	104.962196
119.058762	20.109198
119.085236	536.615417
120.059853	29.102999
121.064804	1606.948853
121.074532	19.835938
128.062286	93.363495
131.048203	41.427795
133.064163	217.937347
135.080414	64.307404
141.069321	117.108902
144.061676	28.820484
145.06604	40.182579
147.080414	728.985291
155.08609	38.938297
158.0755	40.081253
161.09407	41.952301
167.084213	16.612936
178.122986	266.361176
183.114975	58.550961
185.096085	44.56464
196.133453	622.095154
197.1418	16.683605
201.127289	93.877403
227.142776	1002.308105
272.201599	81.161324
290.211761	2641.700439
290.225037	27.797241
291.207275	39.157055
291.242004	14.29855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221632
PEPMASS=443.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221632
SCANS=10149
202.046906	56.051834
316.11087	87.343826
316.115906	112.759842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221633
PEPMASS=421.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221633
SCANS=10150
39.022392	94.167419
41.038376	117.25647
43.017696	140.708923
55.01823	47.937534
69.033203	554.994446
73.029045	1496.385864
99.04409	9158.59082
99.059669	41.673328
100.05172	61.275097
107.062347	132.357742
109.064041	95.064995
110.998817	173.276886
113.059982	1282.352417
114.067184	13047.368164
122.06913	87.423027
129.009949	354.349945
134.069824	55.347404
139.002426	70.700378
141.009689	226.48349
141.01506	115.970436
143.007111	231.446182
169.041748	1662.730225
171.036682	75.415764
180.065399	268.05954
207.087585	600.103699
224.088562	135.429199
225.097794	567.173645
241.060852	321.101898
243.057083	52.05529
294.132996	197.08316
419.198853	28.991234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221634
PEPMASS=508.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221634
SCANS=10151
39.023861	178.0
41.038738	251.0
43.017651	584.0
43.054626	681.0
45.034748	127.0
53.039192	118.0
55.01783	121.0
55.054199	169.0
57.069473	320.0
58.995708	85.0
59.048798	74.0
67.054291	306.0
67.058922	108.0
69.033752	222.0
69.041161	102.0
69.069695	1108.958862
71.049217	1180.0
71.057564	140.0
73.064362	219.0
77.039619	132.0
79.055519	204.0
81.033958	122.0
81.070221	900.0
83.049728	90.0
83.085754	206.0
87.007538	117.0
91.055969	84.0
93.069244	274.0
95.086159	215.0
97.06588	107.0
97.10302	87.0
99.043152	274.0
99.081635	277.0
100.083138	123.0
101.095245	201.0
101.100731	77.0
105.06958	95.0
107.080215	109.0
107.085457	957.0
109.100693	773.550476
109.105949	202.0
111.026276	297.0
111.080856	206.0
112.021614	310.0
113.057747	207.0
114.018349	129.0
117.070015	185.0
119.085556	366.0
121.099739	453.0
123.024246	196.0
125.040932	421.0
127.111359	79.0
128.032028	86.0
130.078522	122.0
132.078049	205.0
136.020279	102.0
137.097626	108.0
137.132568	248.0
139.058853	207.0
139.109436	156.0
143.084961	88.0
145.102234	76.0
148.095367	110.0
151.043762	243.0
152.054962	264.0
155.144043	113.0
156.092331	119.0
159.11705	102.0
161.132278	110.0
163.146149	101.0
164.052155	413.0
164.060196	148.0
164.116531	107.0
166.068802	970.743896
166.077072	165.143631
168.051239	97.0
170.108856	224.0
171.102707	83.0
175.113556	106.0
178.070297	296.0
179.141449	91.0
181.080627	118.0
190.070312	102.0
192.080673	61.0
192.098083	109.0
195.102875	128.0
204.08432	86.0
208.077255	110.0
209.132065	121.0
216.079895	96.0
217.161728	96.0
219.170685	105.0
223.09668	76.0
226.166199	126.0
226.187469	75.0
245.158981	74.0
262.128174	83.0
270.129578	92.0
274.161072	172.0
278.154327	93.0
284.146515	322.0
286.160767	124.0
290.173553	91.0
290.192261	87.0
292.162079	75.0
292.172821	91.0
298.220001	82.0
302.156006	261.070221
302.162231	241.929794
305.1763	106.0
314.194641	84.0
320.168793	1137.025146
321.156433	114.0
332.197021	83.452988
332.204437	350.546997
332.224365	96.0
338.16217	129.0
364.22348	75.0
384.239777	191.0
402.240234	205.465515
402.244263	233.0
403.25473	241.0
404.235138	106.0
420.254974	355.0
428.265228	105.0
431.24765	104.0
490.258881	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221635
PEPMASS=530.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221635
SCANS=10152
342.145203	404.947266
442.238342	694.855957
530.26416	140.707886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221636
PEPMASS=515.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK 571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
INCHI=InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)
INCHIAUX=AXUZQJFHDNNPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221636
SCANS=10153
55.01783	128.333115
72.044464	14179.717773
89.005814	575.634155
100.075447	26348.914062
100.089462	73.70517
100.765091	31.858967
133.866638	74.231018
223.93428	79.226761
266.072784	3326.684814
266.091309	45.602425
268.066742	239.700272
277.062347	81.418846
278.072479	1655.445923
280.070618	457.680267
294.067993	5252.53125
304.088043	239.594559
310.045776	8822.964844
322.0513	73.867477
322.116943	85.829185
338.075775	939.038757
340.071075	109.311844
350.090546	86.688156
364.055634	317.195892
365.05838	320.654755
382.065826	12172.287109
382.093201	99.995743
382.107391	87.486916
410.118103	131.380554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221637
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221637
SCANS=10154
27.888231	84.0
29.333921	98.0
29.983112	71.0
42.944233	87.0
43.018555	435.0
49.007935	66.0
49.8937	150.0
50.291653	162.0
51.02272	134.0
51.274326	84.0
52.431286	129.0
56.094818	108.0
57.973572	108.0
59.085011	149.0
59.823734	84.0
61.276829	104.0
61.557461	59.0
64.597107	93.0
64.693077	137.0
65.038277	3235.807129
65.167664	76.0
67.31768	73.0
69.146904	141.0
74.041962	85.0
75.459595	83.0
76.039436	784.0
76.821831	72.0
78.026909	98.0
78.525757	94.0
80.565254	138.0
82.782295	120.0
84.462662	55.0
88.722641	130.0
89.038033	101.0
90.807358	72.0
90.85675	108.0
90.912148	99.0
90.964569	67.0
90.976555	79.0
90.984428	201.0
90.991714	110.0
90.995621	119.0
91.003525	66.0
91.009514	119.0
91.024498	159.0
91.03199	57.0
91.039055	278.0
91.054504	183627.0
91.065842	8109.475098
91.081451	64.0
91.1894	54.0
91.195404	59.0
91.330612	673.0
91.33651	604.0
91.379974	144.0
91.447815	60.225807
91.652374	59.0
91.739059	68.0
91.813934	104.0
92.074692	169.0
92.406891	54.0
92.469666	53.0
92.476242	65.0
93.022278	55.0
108.489029	92.0
115.055153	979.33844
115.424683	114.0
117.004364	81.0
117.069534	6687.0
117.082626	115.0
117.089325	58.0
128.061691	301.0
129.070465	1247.779175
137.042557	846.0
139.04277	86.0
143.051147	80.0
145.065063	3781.0
145.074066	123.0
145.084412	195.0
151.057281	100.0
157.064514	1328.501465
157.070618	139.49855
158.074692	228.0
159.021973	58.0
166.078049	89.0
166.088181	132.0
177.035049	86.0
178.075165	63.0
179.05336	733.748474
180.054932	156.0
182.104996	96.0
191.048813	240.303802
191.054596	437.045898
191.085159	460.0
192.061081	87.0
192.093735	102.0
193.100723	283.0
193.109451	103.0
207.106476	96.0
207.11763	703.0
217.103867	108.0
235.111252	1460.594482
269.094818	377.880676
269.101532	312.119324
270.096008	137.0
1012.03418	154.0
1028.372925	85.0
1189.436035	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221638
PEPMASS=424.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221638
SCANS=10155
38.963211	80.0
38.965233	293.0
95.086159	156.0
123.081741	111.0
295.149536	77.0
750.773376	11.0
961.040405	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221639
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221639
SCANS=10156
91.053894	2007.256714
366.113892	186.125763
408.123444	4933.635742
408.163422	20.316141
409.219666	21.786661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221640
PEPMASS=496.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163155 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O
INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31)
INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221640
SCANS=10157
81.031929	135.382111
226.084518	1110.682373
247.138458	59.415432
283.14505	68.006912
321.182648	170.98793
321.194977	1130.490601
321.210602	86.275215
339.193146	93.708611
339.206116	335.583405
340.188629	1123.849487
340.205231	90.975754
343.237305	111.85202
379.234802	1672.502197
393.211182	297.059296
400.182892	1145.313354
400.209595	41.017899
407.232147	165.991638
411.227051	312.405975
412.227814	95.145439
436.256073	48.526718
456.285919	229.162018
478.267639	2785.640869
478.292847	67.223969
479.299286	64.044106
496.027679	25.728508
496.083649	29.038605
496.143097	42.012264
496.182739	35.326366
496.210724	58.912212
496.279022	93365.21875
496.305511	2452.42334
496.488251	55.523903
496.556641	19.194157
496.616669	66.029465
496.739136	45.861187
496.924377	39.750374
496.937866	180.104355
497.77005	20.079807
497.990845	28.712332
498.050446	13.304407
498.395111	13.758916
498.558777	25.681797
498.704498	34.159492
498.918823	19.2337
499.113037	20.815323
499.569275	23.652296
500.738953	24.481791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221641
PEPMASS=474.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O
INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31)
INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221641
SCANS=10158
55.05415	2400.954102
55.061729	94.818344
69.033005	222.682877
70.065918	108.001389
79.054558	230.634003
81.069481	428.641418
92.047867	68.009987
95.085495	425.992889
97.101288	1036.106689
121.100479	166.1772
136.037659	373.320587
148.041855	103.072159
148.114487	93.917099
176.110336	65.466736
203.116302	405.749542
204.102234	20342.751953
204.116135	200.581451
204.169601	14.493637
205.121506	63.848007
206.102676	76.398155
222.113251	2250.496338
261.160248	70.540161
299.209259	161.591843
299.993835	41.384037
300.137909	21.765867
300.195953	98825.523438
300.217041	2483.497803
300.430023	33.369572
300.698761	145.414413
301.339966	23.884304
301.365845	35.67733
301.444519	27.18137
301.760834	68.557098
301.855438	46.317013
302.455536	70.775764
302.736572	19.045931
302.813995	25.745243
318.206757	1594.461304
352.519257	97.733582
357.253357	10897.737305
359.27063	73.181244
385.249329	1054.233887
385.273193	87.255882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221642
PEPMASS=442.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221642
SCANS=10159
55.053738	175.417175
57.069115	229.459473
67.040977	84.681
68.049248	84.540565
77.038971	649.979431
79.02977	77.550392
79.054695	226.088959
80.049484	506.576965
91.053925	102.444054
93.05864	68.11293
94.065155	621.083496
95.086777	103.664299
97.065666	33.912697
104.048897	139.634781
104.060051	38.329571
105.067612	57.777588
106.064613	200.947235
107.072273	535.055786
108.091026	86.334648
115.053543	148.420059
117.054611	124.223824
120.080154	178.540558
122.057976	50.818317
122.094795	39.187054
123.067413	67.826103
124.112434	517.032959
127.054703	79.752213
129.044693	39.404266
131.073486	60.757893
132.080734	136.540421
133.102371	81.173309
134.097961	149.437347
135.068451	146.423309
135.104034	169.101288
136.076019	329.483246
136.112198	963.526855
137.078293	84.811745
138.127548	111.998833
140.050293	552.42627
144.078583	131.977615
146.098633	107.043251
147.103256	215.94191
148.076599	113.390991
148.114487	94.519485
149.120819	212.62471
150.127792	1200.391235
151.053848	434.061951
152.062469	611.798279
153.069641	1490.770264
153.080795	108.408714
155.086563	98.862175
157.283798	42.446457
160.111465	156.078217
162.091629	53.61433
163.053253	173.916031
163.101212	63.621387
164.063049	265.513336
165.053467	80.303612
165.070007	725.917419
165.078934	110.773796
166.064117	235.399673
167.073212	869.075256
178.056396	107.82827
178.064972	1097.370972
178.077377	918.869934
178.122955	2665.269531
178.160294	65.881332
179.060577	145.723511
179.085419	583.134094
179.134872	49.541019
179.173996	45.803192
180.072952	146.104691
180.080872	8076.200684
180.095428	115.04303
180.175079	1826.383179
190.065155	3551.222412
190.937912	62.235374
191.045959	71.101387
191.060577	195.760056
191.07309	4475.212402
191.086075	100.672485
192.069183	2150.032715
192.090027	116.012253
192.175339	761.055664
194.09201	46.871918
195.092087	208.031982
197.080551	105.206337
205.077011	1491.38916
206.084076	3766.614502
206.151611	67.825592
207.0103	30.166023
207.051926	34.918678
207.07814	236.191986
207.092545	101422.132812
207.109695	1476.646362
207.141968	38.873383
207.281937	29.179466
207.324615	32.221436
207.510101	90.884285
207.519577	128.441498
207.98381	44.537289
208.073563	169.394699
208.169907	271.347748
208.30397	42.627712
208.760406	35.630543
208.840393	36.690395
208.898193	31.120256
209.173782	87.85041
220.169571	1511.718994
235.097229	143.791977
236.098633	96.396896
371.24942	328.463043
386.258148	354.31369
387.265076	124.354851
398.22998	73.161545
414.253113	169.173141
443.297821	154.819214
443.333649	36.06897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221643
PEPMASS=464.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221643
SCANS=10160
45.034588	91.516411
69.069092	19.341949
79.055267	198.941223
80.050949	386.451569
178.079285	110.98349
179.08728	141.801758
207.092255	1393.540161
407.221527	2600.223145
421.22699	1277.429321
436.235992	2904.783447
464.243622	82.344734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221644
PEPMASS=424.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-FOX-988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3
INCHIAUX=YXIAKADBIZQTQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221644
SCANS=10161
42.033722	120.58287
43.018051	4087.637695
43.023136	79.138016
43.055012	48.010014
44.014713	436.815582
55.054718	349.381989
60.020615	133.126038
60.028206	60.341244
60.044559	66231.632812
60.053665	1065.009644
60.109169	19.964439
60.269444	187.115875
60.273975	121.065109
60.316788	20.782049
60.417484	14.391242
60.481667	32.312996
60.501503	18.449614
60.642906	12.902501
60.758907	26.024687
61.03973	8962.03125
69.069458	92.363945
77.038292	251.382278
79.054008	329.245331
91.053162	78.944328
93.070541	129.058853
94.074272	158.27858
107.048798	4521.812012
107.064171	46.921467
117.067871	79.815163
121.064545	484.112762
127.054054	108.35463
131.049026	351.423187
131.084793	72.491432
133.064102	860.556702
145.06485	4291.375
145.076935	79.911842
159.080872	635.888245
187.112305	7687.69873
199.07576	2751.81665
213.092834	59.977665
229.123428	325.699738
241.086884	946.386536
281.153107	213.607773
282.153961	60.56852
323.164246	115.506729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221645
PEPMASS=691.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adu-S100 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)
INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221645
SCANS=10162
69.033211	98.416367
85.027252	61.685951
97.028404	306.393829
99.042328	31.18651
136.061966	4068.239258
137.057709	92.926727
161.003525	20.494078
250.092255	337.224365
268.107666	33.481319
312.045807	184.991257
312.052429	152.449234
328.025085	651.885864
329.463196	12.838404
346.031464	208.554733
346.037689	105.362671
423.970032	345.859375
460.068146	112.55468
507.995941	39.912224
522.030457	88.951187
538.000122	36.174824
556.011719	359.897552
558.008911	40.925556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221646
PEPMASS=410.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTV-803 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)N1CCc2c(cc(OCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2)C1
INCHI=InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
INCHIAUX=MISBTXJXWSXZBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221646
SCANS=10163
150.088562	147.857742
175.122955	630.425537
192.112793	98.641106
219.112183	112.779816
368.197723	937.212219
393.192078	188.668228
411.220428	170.41539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221647
PEPMASS=297.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BATELAPINE [M+H]+
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221647
SCANS=10164
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284.158386	34.017822
295.16156	65.268837
297.18158	8897.549805
297.197357	136.297226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221648
PEPMASS=473.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAZIFYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JTOUASWUIMAMAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221648
SCANS=10165
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471.219452	61.712658
473.233032	11641.050781
473.255188	168.514893
473.958435	16.774611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221649
PEPMASS=465.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Foropafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(-c2csc(N(CCN(C)C)Cc3cnccc3)n2)c(C(C)C)c1
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INCHIAUX=VVBFISAUNSXQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221649
SCANS=10166
43.054264	13.723407
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466.300201	33.664154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221650
PEPMASS=494.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-2508 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
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INCHIAUX=KGMOFBPANMLEMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221650
SCANS=10167
37.510712	43.218567
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477.269867	68.889809
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494.301636	1634.371948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221651
PEPMASS=540.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NK-1 Antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ACZWFJDLNLZWDP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221651
SCANS=10168
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300.146576	2955.048828
437.140808	64.601921
540.185303	884.238342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221652
PEPMASS=479.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasone butyrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C
INCHI=InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3
INCHIAUX=FBRAWBYQGRLCEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221652
SCANS=10169
39.023075	85.776588
41.039433	721.195129
43.017994	295.186798
43.054581	1749.166992
43.06242	85.988693
48.983715	525.027161
55.018116	116.908501
57.033955	137.115402
67.054779	159.608826
71.049545	1992.317139
76.978851	1458.63269
77.038773	172.870667
78.975502	76.257347
79.054672	230.269989
85.064636	38.603809
91.054382	910.17627
93.009598	639.426514
93.069466	534.448914
95.086334	466.674072
97.065117	46.671852
105.069855	391.629639
107.049774	48.302296
107.084671	1209.445801
109.100929	63.173489
111.060867	73.819511
111.081718	117.488876
115.051758	119.318657
115.061386	64.485703
117.069862	222.308807
119.047676	96.514748
119.084648	448.047485
121.064514	1731.674805
121.101151	86.10096
129.067612	86.165253
131.048477	93.282005
131.086227	366.750916
133.062164	165.466064
135.080292	589.68689
141.069412	137.625076
143.060974	432.968384
143.083771	84.270012
145.042023	114.950035
145.064499	797.975342
145.100403	119.13047
147.022339	60.070621
147.079544	2173.369385
153.069153	143.305939
157.070404	117.819557
159.080215	2499.236328
159.089111	70.53627
162.100449	90.410057
165.07222	85.198647
169.042404	94.947571
169.058731	123.593567
171.079407	773.258728
173.05481	64.105942
173.095322	742.45752
179.084152	327.563629
179.094589	59.834667
181.101181	68.524872
183.056732	606.555481
184.08757	107.174797
186.104324	176.273254
187.075409	1380.98291
189.091003	255.103836
191.078125	46.354679
193.101974	55.174744
195.077713	191.840881
197.096222	262.997925
198.053818	31.577318
200.074539	92.11097
201.092041	188.75177
210.100861	74.695221
211.052658	210.770691
211.111023	895.790161
221.097488	360.511993
223.11142	291.068634
225.127579	181.953171
229.09671	146.56636
235.110794	270.809906
237.09166	135.898911
237.128403	529.572571
239.107361	849.789612
239.141388	76.297752
245.072388	70.256271
246.104004	161.867432
246.138199	59.901539
247.114929	72.047897
249.094055	33.34388
249.126724	72.919823
250.099121	494.216919
251.142838	1106.136108
252.152832	486.361725
253.122925	125.519112
259.112244	234.890732
259.146942	74.521088
261.126801	1229.282715
262.13913	166.909714
264.114532	613.816345
265.157166	463.027435
266.16571	2898.735352
266.181824	77.024574
273.069794	180.297211
274.135162	121.545601
275.10556	79.750076
275.142517	393.001617
276.151459	1692.796387
277.125793	124.911057
279.138428	2215.001953
286.133118	59.538128
289.130432	99.954544
289.16095	570.481812
291.137878	189.063232
292.108826	37.932571
293.152191	523.053772
294.160675	1503.974976
296.155884	119.85601
299.142242	205.049789
299.155548	52.524376
302.125641	115.861092
304.145996	879.847839
307.135193	128.319885
307.170074	347.420074
311.11615	206.970093
315.078613	140.032608
317.074066	58.304058
317.151154	764.840332
317.157013	94.712585
322.154877	646.723633
324.092987	66.420151
325.134003	344.97348
329.130188	657.218689
329.145386	32.832821
336.168457	109.385506
343.146637	1224.452393
353.130951	454.487701
371.129425	106.478203
371.141083	323.267731
373.274109	49.295208
477.360626	112.609444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221653
PEPMASS=490.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR3 antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1
INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)
INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221653
SCANS=10170
44.980415	89.265533
45.034168	86.223877
56.050091	115.916199
58.065853	53.731083
58.995129	394.972809
68.049637	168.724197
74.060173	149.948822
82.064484	40.403309
86.05999	247.282303
96.044319	171.535477
98.006264	489.570892
98.059921	744.519348
100.020653	185.74614
100.076111	379.692291
102.967186	3548.364502
122.999657	208.493057
127.08754	132.10791
129.977844	1602.639526
129.993027	40.420887
141.977798	567.293091
143.993286	448.931183
145.998947	59.369713
152.053055	43.563824
154.020172	77.653397
158.975952	12932.533203
158.986557	215.921509
158.996399	40.672375
159.988663	895.3703
160.972931	3494.487793
169.973083	713.80957
171.966202	82.845871
171.98912	1704.657837
173.982071	123.705215
183.006683	113.629951
187.98349	6540.019531
187.995422	48.678051
189.010681	102.687263
189.02066	25.866976
189.980255	272.5755
196.991196	69.240974
197.967834	958.850708
215.978088	19835.248047
215.994568	192.503189
217.47522	18.152117
217.880356	14.399442
217.974731	525.767578
229.010742	119.315201
256.029755	377.981903
258.028168	126.577797
258.045105	3106.239258
260.041351	586.753357
275.070709	2120.643799
276.078552	91.281487
277.067108	1027.988647
299.946381	58.467915
301.050293	94.332191
315.069244	80.584457
329.954346	224.9021
347.038513	234.790573
349.035034	132.031784
355.93692	71.266136
373.945648	410.523895
375.943848	221.134415
416.990509	32.206902
446.056427	65.770317
448.052612	127.043594
472.034424	316.816162
474.023682	113.682961
490.043549	1463.736206
492.038208	907.834778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221654
PEPMASS=512.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR3 antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1csc(SCC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)n1
INCHI=InChI=1S/C19H21Cl2N3O4S2/c20-15-2-1-12(5-16(15)21)8-24-3-4-28-14(9-24)7-22-17(25)11-30-19-23-13(10-29-19)6-18(26)27/h1-2,5,10,14H,3-4,6-9,11H2,(H,22,25)(H,26,27)
INCHIAUX=QBXNXHODSIQDRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221654
SCANS=10171
237.960175	188.725555
512.02063	214.538681
514.017029	83.683533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221655
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3
INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221655
SCANS=10172
23.795185	104.0
31.739677	63.0
39.023472	94.0
43.017803	196.0
43.030167	545.0
44.046791	29.0
46.995453	122.0
49.867584	104.0
55.018364	86.0
62.989681	481.0
65.005783	342.0
67.001663	97.0
69.033424	269.0
69.618492	139.0
70.027962	129.0
70.039963	19402.650391
70.045044	133.0
70.05162	83.0
70.495316	29.0
70.672134	31.0
70.755341	71.0
71.037872	421.0
71.060844	92.0
71.11779	24.0
71.754967	50.0
72.765633	42.0
76.557045	87.0
81.001289	355.0
82.039886	3049.0
83.013229	22.0
83.05616	69.0
83.822266	38.0
96.054245	90.0
100.913704	108.0
101.043121	88.0
102.029083	31.0
102.041779	67.0
103.053711	328.0
109.045792	286.0
114.027626	84.0
115.054153	808.134338
115.540352	36.0
116.062599	136.0
116.211548	26.0
121.045303	616.0
125.037773	458.0
127.035233	4702.0
127.896202	29.0
128.962357	73.0
131.030624	105.0
133.042877	202.0
135.055862	118.0
135.061844	311.0
135.485138	37.0
137.074768	47.0
141.015488	890.0
141.025803	160.0
141.041824	89.0
141.051575	1509.425903
143.048462	103.0
145.044235	2483.0
147.321487	29.0
148.029587	77.0
151.054535	117.0
152.044479	145.0
153.050873	745.0
154.045059	189.0
155.004379	23.0
155.029816	590.0
155.067917	1042.0
156.822311	23.0
160.05452	95.0
163.036835	106.0
163.064911	115.0
164.04274	1393.0
164.055161	24.0
165.050751	12762.672852
165.06131	150.0
165.438065	29.0
165.795822	26.0
165.99408	25.0
166.388901	35.0
166.496292	39.0
167.031738	105.0
168.03688	196.0
169.186203	51.0
170.055542	121.0
170.340347	96.0
171.059799	246.0
173.050858	831.0
180.062378	87.0
183.046265	103.0
183.061676	10880.0
184.108139	29.0
184.319168	62.0
184.336227	66.0
184.5858	38.0
185.297058	22.0
207.076279	90.0
224.061646	418.0
234.084793	1654.0
234.09697	89.0
245.043427	249.0
247.03595	141.0
251.088531	105.0
332.088593	807.489807
1049.513428	165.0
1050.124023	117.0
1165.568115	97.0
1204.200317	63.0
1208.395264	23.0
1278.183228	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221656
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-37822681 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1c(F)cc(CN2CCC(Nc3nnc(C(F)(F)F)cc3)CC2)cc1
INCHI=InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)
INCHIAUX=UVUYWJWYRLJHEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221656
SCANS=10173
41.038563	65.637604
44.049717	361.419281
51.004162	90.654984
55.054737	355.090363
56.049484	325.279449
67.054291	222.109177
67.059052	89.499741
69.070129	363.840118
82.064941	1032.806274
84.08033	273.485321
101.018669	187.339111
102.021568	69.734779
107.028671	332.233459
116.028763	77.639839
126.988518	70.2258
126.997627	41.996128
127.012596	80.391731
127.035423	78232.726562
127.048798	1361.178101
127.130501	33.179165
127.36232	83.90316
127.369102	88.123306
127.418396	21.852634
127.706879	22.386765
127.878204	78.105537
128.195908	47.037457
128.239243	27.050068
128.60112	19.296879
129.173386	51.745781
136.054276	69.936348
144.038239	60.007572
156.062042	254.409729
164.043228	531.335999
167.066238	83.591919
176.043427	270.51889
178.059219	61.2789
181.081039	137.690048
182.0784	213.00058
197.094604	72.690155
202.057571	357.572815
208.092697	1188.651978
210.045334	47.968739
210.108582	24312.5625
210.129562	30.958345
230.088867	2542.419434
290.068726	220.71489
353.131256	32.567841
373.14502	3841.064697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221657
PEPMASS=359.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Binospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1
INCHI=InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2
INCHIAUX=BVMYCHKQPGEOSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221657
SCANS=10174
39.022953	142.582367
44.04985	461.936493
44.777344	23.881193
53.039711	273.835785
55.020149	50.939384
65.039894	193.262833
67.053848	200.689011
79.054428	2066.886475
79.062263	143.245041
81.035721	178.386368
81.053474	16.138897
81.069969	8241.629883
81.07972	122.964462
86.046989	49.468548
86.060043	4997.984863
86.073898	39.19339
91.054947	263.690369
95.084763	290.545349
109.034836	96.825813
109.055283	39.45451
109.064827	36020.753906
109.077705	253.005707
109.889046	35.360695
109.950691	27.488356
112.038475	473.556152
123.08287	174.15097
130.111786	12.396708
150.090927	51.257401
152.107574	207.469772
166.12204	194.54512
194.103546	100.36367
194.117813	35565.535156
194.135056	151.150253
195.263351	11.627752
195.53801	27.716417
195.607147	12.18532
195.794388	42.077164
359.194641	621.2052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221658
PEPMASS=417.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Duvelisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1cc2c(c(Cl)ccc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)
INCHIAUX=SJVQHLPISAIATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221658
SCANS=10175
57.069893	18.522894
77.039284	123.340988
89.074837	15.802764
94.040863	93.402496
103.054306	100.227501
109.050461	53.048462
119.035339	1178.765381
119.053268	30.172655
130.065186	32.335449
131.326096	12.847881
132.080551	127.860474
136.061722	10805.274414
136.068756	70.552864
136.075256	84.842651
136.337143	10.089475
137.044296	99.560402
137.057175	133.097336
137.15892	11.693631
149.014191	17.109573
152.048843	18.433969
153.056595	30.081732
162.079117	41.132694
170.059631	20.220171
188.025665	118.588524
197.713776	14.726361
202.065887	30.696392
203.073181	196.001068
212.093643	41.928341
231.067352	542.981506
232.066635	44.30064
246.089371	68.872162
264.053345	86.865761
264.060455	43.777554
265.038483	35.46677
266.037537	103.619972
267.044342	6239.494629
267.062927	36.068588
267.066162	10.387426
268.056549	47.53204
268.169769	13.546428
269.041382	817.370117
282.005798	38.135082
282.043579	59.695557
282.05484	16.118879
282.068085	11914.500977
282.090942	66.974037
283.082031	67.63707
284.074036	12.488465
285.682739	10.759796
417.122406	167.978714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221659
PEPMASS=434.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2636771 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221659
SCANS=10176
42.033554	20.258688
52.01944	23.835819
56.050076	34.251881
63.023396	34.582108
65.038284	34.349922
69.035431	33.856567
80.948433	27.126167
84.043343	81.045998
85.052467	21.604473
86.059219	86.867363
92.05114	22.777418
94.064728	55.447823
98.060783	100.126152
103.041435	51.734879
103.053886	44.889908
104.049118	95.313995
104.062531	26.329821
105.055481	58.222801
106.064224	44.997814
109.043976	26.147409
116.036362	36.197643
116.04953	35.66967
117.044785	52.293663
117.057053	91.793114
118.052376	235.86821
118.05986	20.639082
118.066444	64.842293
119.07251	42.724411
121.073051	31.72525
123.058159	111.053246
124.076881	53.737167
127.034218	90.216621
127.040321	38.164127
129.042953	23.037746
130.05246	47.177425
130.06488	43.503227
131.059158	187.971085
131.072495	23.329693
132.082672	34.85025
133.044586	483.69873
134.060181	53.212654
134.082947	37.206757
136.076767	84.382156
144.068756	137.658371
145.076111	405.181641
145.083237	44.094555
146.071701	21.719353
147.072388	35.703976
148.077271	22.917852
151.036041	20.927658
153.051819	210.711517
157.063416	33.887142
157.075592	28.371212
158.065186	35.868271
158.070374	151.815674
158.083328	117.944794
159.041595	31.265633
159.069641	29.770592
160.102219	54.536545
162.090393	92.382256
170.071304	67.42672
171.078903	59.68745
172.086838	473.05835
173.057053	4106.731445
173.070908	93.593636
174.064224	44.573799
174.072998	62.761429
174.078888	229.30986
174.082687	47.979652
177.049591	25.493921
184.087387	211.439072
185.057755	333.645447
186.101624	229.552582
186.110367	27.014591
187.086548	26.386562
189.066452	28.909803
190.074295	27.539755
202.107803	21.045954
203.068665	1192.779541
203.083664	29.803545
214.096786	167.866562
215.105286	1935.906128
216.104752	65.530312
243.09993	61.55555
244.107803	39.289654
260.101135	76.677437
260.105103	114.42347
261.111145	2689.261475
261.129913	31.101984
262.107452	27.443275
275.091553	30.280346
276.102264	56.16972
303.110016	214.33606
317.120422	55.691048
317.127747	276.173615
344.134918	28.700941
347.12027	32.925938
347.133362	57.665092
347.137299	88.972488
348.141022	34.168591
359.156281	33.212219
373.136505	38.777901
388.162659	6358.374512
388.20166	56.236267
389.196259	34.488972
390.162628	37.262493
406.172852	75.766975
407.174744	25.471138
416.125214	54.902721
416.13736	60.174282
416.142059	120.182899
416.157715	19727.261719
416.175598	21.800829
416.183075	59.708008
417.18515	79.306351
417.192322	45.86348
418.176697	22.323814
434.16861	3820.014893
434.187744	58.442009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221660
PEPMASS=456.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2636771 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F
INCHI=InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
INCHIAUX=XTKLTGBKIDQGQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221660
SCANS=10177
283.087189	22.830877
283.09549	30.257988
456.150635	129.358597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221661
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163235 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-2-19-11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,19-20H,2,7-12H2,1H3
INCHIAUX=ZVMUZUGAKIWVBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221661
SCANS=10178
41.038673	98.604782
42.034443	222.352798
44.049828	387.089478
46.065189	78.509834
53.03857	73.740379
55.017616	56.71418
55.054676	431.932739
56.049591	1095.255127
56.055527	16.261276
57.070057	320.148926
58.065151	7025.671387
58.071571	122.558891
58.60321	14.436139
59.077656	11.971766
65.03878	436.544495
67.054214	2332.761475
70.064911	177.040909
72.079819	148.998886
74.059181	97.821129
77.03846	481.575562
79.053986	299.88269
81.07	21.853966
82.064346	46.688454
84.08049	3603.579346
86.096252	687.172485
91.053909	4330.70166
91.065056	72.191383
93.069778	618.705505
95.048958	12.387465
95.085411	3318.99707
95.097656	34.069042
102.091156	4445.683594
103.055229	48.905499
105.069855	492.594391
107.049515	11.593347
108.049004	29.665213
109.065437	151.362213
115.053833	65.117165
117.069382	269.405853
119.048561	55.952133
119.061394	116.744598
119.085312	616.134338
121.064934	1534.230835
128.063217	79.75753
129.069672	81.163132
131.086365	44.456955
132.056549	26.427193
133.06311	99.963936
135.07991	107.107948
141.067154	65.651047
144.057541	104.640717
147.079895	761.967651
161.095398	57.626884
178.121307	160.687088
183.116028	164.020584
185.133972	37.88129
196.129166	147.21048
196.134445	464.915466
201.124359	123.056519
227.134659	29.599789
227.143051	702.317017
272.199921	63.42651
290.21167	2708.410156
290.226044	18.980873
291.205444	37.937298
906.019958	19.2645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221662
PEPMASS=443.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221662
SCANS=10179
95.084984	41.414524
198.967896	10.697973
202.047226	88.608871
229.06958	99.948128
245.063843	22.677437
316.116394	64.632278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221663
PEPMASS=421.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etofylline clofibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
INCHI=InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
INCHIAUX=KYAKGJDISSNVPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221663
SCANS=10180
39.023373	166.800507
41.038761	617.05365
43.018829	115.881828
45.033257	62.044312
55.018082	168.618668
65.424538	57.579521
69.033569	603.96228
73.028259	1541.870483
86.036514	44.147224
94.038734	76.184982
99.044121	10216.545898
99.052773	64.424217
99.059418	96.940666
105.070503	94.036606
110.99897	330.965363
113.059807	1070.665405
114.067459	14435.166016
114.080162	212.813019
114.754341	19.212469
114.902802	20.654625
124.050926	25.955372
129.010178	1036.2052
133.06337	54.931137
141.009949	594.924744
143.009003	33.234982
163.097	20.639862
169.041183	2244.075195
171.038696	244.658417
180.064682	157.847992
207.088608	277.282288
224.090088	383.537781
241.059921	611.989197
293.125366	25.981314
294.131958	157.607025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221664
PEPMASS=530.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221664
SCANS=10181
302.158356	43.871395
342.143951	81.337898
342.15744	40.789883
442.234192	92.658157
530.252869	11.011051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221665
PEPMASS=508.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221665
SCANS=10182
23.141621	11.0
24.478045	11.0
29.358967	11.0
30.052328	143.0
41.038559	124.0
43.054749	398.0
57.034431	201.0
63.090538	11.0
69.070023	252.0
81.070381	338.283661
92.805038	11.0
92.926117	20.0
97.062439	201.0
99.013657	113.0
100.37326	11.0
102.766518	11.0
109.099815	204.685242
109.103676	101.314751
126.038071	119.0
132.080856	102.0
137.132812	190.0
148.354599	11.0
151.110519	61.0
154.674072	28.0
166.06752	225.70343
166.072281	105.29657
178.069962	83.0
194.098495	93.0
204.085724	98.0
211.486389	11.0
216.208466	11.0
218.124878	66.0
221.085419	68.0
239.588501	11.0
278.16452	53.0
320.171021	163.0
332.204193	78.0
367.121613	11.0
384.228729	68.0
384.265656	79.0
393.557495	11.0
402.250641	118.0
402.279633	15.0
413.367828	11.0
415.990417	11.0
420.274689	39.0
432.017731	11.0
466.011383	20.0
491.132416	11.0
509.278198	87.0
566.512451	11.0
591.315918	11.0
595.907837	11.0
655.834717	11.0
701.090881	11.0
768.127869	11.0
777.576477	11.0
922.168213	11.0
941.017029	11.0
978.598816	11.0
1006.405884	11.0
1028.75061	11.0
1070.946045	11.0
1086.648682	11.0
1262.877563	11.0
1288.885498	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221666
PEPMASS=515.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK 571 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
INCHI=InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)
INCHIAUX=AXUZQJFHDNNPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221666
SCANS=10183
43.017799	36.067711
46.066078	57.407139
55.017876	195.945801
70.064758	67.200363
72.044189	7552.097168
72.056152	73.730598
72.080414	601.43335
73.028885	450.461212
89.00502	137.139038
100.075722	13960.951172
100.086838	127.294945
100.810287	46.254093
100.864029	10.981525
103.053116	76.920166
134.062973	121.178101
147.025284	116.790123
155.049576	72.617889
162.00914	142.056396
241.089478	65.310799
266.06311	121.465599
266.07373	1822.335815
273.138367	51.530586
276.059204	133.148087
276.511475	11.204709
278.072784	1014.89978
293.986023	76.045471
294.068237	4189.59375
295.084259	71.240082
295.099518	31.606264
304.088654	141.409866
309.038544	88.657631
310.033173	160.365005
310.045288	5642.075195
311.056122	200.84993
312.033264	115.262436
321.116852	75.48735
322.046417	116.71875
323.114044	54.788712
336.061096	55.891304
338.076569	926.159546
350.095642	93.327034
364.055023	117.978157
366.071564	303.782776
382.06604	9067.358398
382.09314	38.051544
384.533569	16.348532
409.115814	296.435547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221667
PEPMASS=386.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221667
SCANS=10184
43.017902	536.706055
65.038849	1759.958496
70.72303	49.180996
73.580635	77.633224
76.03904	771.856384
90.964508	56.667789
90.989288	49.26981
91.037239	83.942383
91.054543	137784.953125
91.065681	3348.919434
91.245789	20.200674
91.331085	327.675934
91.337151	322.189148
91.47773	46.69899
91.620422	24.52136
91.856598	45.621696
91.897797	23.455593
91.954506	35.60202
91.972321	60.560123
92.001297	27.965431
92.048691	18.710512
92.092125	38.421024
92.288857	37.876617
92.37075	17.745081
115.054008	881.980225
117.069588	5066.55127
128.062332	195.291443
129.06955	680.725403
133.064606	103.034569
137.042191	661.940979
138.043854	108.567451
145.064651	4279.365723
157.06485	1713.241333
166.07814	81.633224
177.035934	176.052826
179.052948	951.830872
181.098495	76.149796
191.051361	529.21698
191.08577	214.418198
193.101089	374.455597
207.116501	1585.303223
217.101486	332.445618
235.111786	3707.678711
251.091003	87.745079
269.100342	561.109253
270.099731	266.124786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221668
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Racecadotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
INCHIAUX=ODUOJXZPIYUATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221668
SCANS=10185
91.054146	1127.711792
261.050781	92.844307
366.109894	195.191193
408.123596	4212.499512
410.118744	69.997765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221669
PEPMASS=512.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163155 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O
INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31)
INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221669
SCANS=10186
37.28701	11.0
37.434853	64.0
38.963444	1564.0
38.965603	158.0
219.104858	122.0
361.545624	11.0
487.852142	11.0
499.353088	11.0
512.254089	1391.941528
696.673096	11.0
760.71106	11.0
871.933838	11.0
1166.72644	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221670
PEPMASS=474.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O
INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31)
INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221670
SCANS=10187
41.039028	62.036934
55.054489	2186.055176
69.033211	306.144592
69.07029	131.289841
69.58371	18.085321
70.065468	114.344307
79.053963	157.959122
80.047478	86.943008
81.069557	656.504639
91.05471	128.030472
95.085083	719.266602
97.100792	1641.775391
99.272415	26.816572
121.100517	206.179367
130.086945	185.320557
131.086182	236.140335
136.038803	254.810867
150.053116	72.171272
177.112106	77.111633
203.11792	156.801636
204.083069	45.50333
204.101746	19119.423828
204.112091	15.660665
204.118607	332.010956
205.022766	15.349935
206.116211	435.524811
222.106537	24.825922
222.112915	1131.376831
261.159851	71.754036
299.210449	124.324234
300.084656	11.493108
300.173431	211.788483
300.195801	103466.648438
300.217163	3906.897949
300.699646	138.681351
300.7099	285.797791
301.054993	21.464323
301.125732	85.866104
301.240265	23.102892
301.329041	36.532536
301.526001	73.395432
301.642212	50.245579
302.486389	14.42312
302.981873	23.087772
318.206146	770.65332
318.215424	157.764053
357.253174	11058.361328
385.248444	1395.530884
474.403015	54.234943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221671
PEPMASS=496.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163155 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CNC(=O)C(C)(C)NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O
INCHI=InChI=1S/C26H39N3O5/c1-26(2,25(33)27-16-22(30)34-3)28-23(31)20-15-19-13-9-4-5-10-14-21(19)29(24(20)32)17-18-11-7-6-8-12-18/h15,18H,4-14,16-17H2,1-3H3,(H,27,33)(H,28,31)
INCHIAUX=JUHUUNMFDVIHAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221671
SCANS=10188
81.031906	226.847763
217.132187	115.603058
225.099075	67.673225
226.084549	1144.627075
247.146103	181.953018
295.194	52.551395
321.193665	2410.873047
339.20401	552.006653
339.213745	179.490875
340.175171	60.419083
340.188324	1268.279785
340.194733	171.795837
340.209045	161.901764
371.232422	623.970032
372.237762	97.981041
378.21582	117.451668
379.235809	2920.374023
393.215393	568.05481
394.216675	193.967102
395.230682	66.030617
400.184448	1381.444946
401.176605	167.19043
407.230316	261.242218
411.225769	402.85849
411.250214	61.180954
412.232086	63.843662
436.255585	102.628593
456.283966	218.25621
478.267548	3694.279053
478.303833	68.070656
495.545349	74.646683
495.901855	26.055141
495.942047	42.408028
496.096161	134.683289
496.111908	31.591944
496.13092	40.327347
496.158051	113.696854
496.183502	82.608963
496.233124	300.961975
496.278412	142732.484375
496.304901	5170.616211
496.58429	21.24712
496.605286	57.351925
496.792114	38.936367
496.940094	307.832764
497.046387	14.61203
497.22702	82.882767
497.249176	35.917828
497.360016	12.100754
497.566711	15.301263
497.828583	25.48171
498.055359	66.116364
498.475647	32.436619
498.563538	19.576962
498.586975	58.669678
498.686523	52.914501
498.826782	21.164934
498.974121	16.481207
499.097839	56.588997
499.226746	19.425076
499.410461	22.893263
568.191711	10.566405
879.034668	10.537348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221672
PEPMASS=464.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221672
SCANS=10189
79.054802	74.557549
80.048859	156.413773
129.045074	118.341698
179.083817	199.147369
186.085602	89.670853
207.091965	967.305115
229.072983	160.892075
407.221649	1964.470581
422.227112	308.319885
436.235565	1233.473633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221673
PEPMASS=442.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(CC(C)C)c(C=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C27H31N5O/c1-4-5-8-23-16-22(15-19(2)3)26(18-33)32(23)17-20-11-13-21(14-12-20)24-9-6-7-10-25(24)27-28-30-31-29-27/h6-7,9-14,16,18-19H,4-5,8,15,17H2,1-3H3,(H,28,29,30,31)
INCHIAUX=FHTKHNRENHWAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221673
SCANS=10190
24.457352	24.933451
45.036358	43.882935
57.069233	153.458405
67.041519	49.773853
68.049629	118.79847
77.038857	209.287125
80.049538	296.891083
81.055847	100.447365
82.064514	130.494522
83.05043	40.327904
88.300125	33.812752
91.054115	62.700474
93.069672	167.772919
94.064636	490.210266
95.086929	55.60511
104.049004	115.331978
107.072449	321.586975
108.080666	98.68988
115.055527	103.418198
121.101677	55.284874
122.058914	151.890152
122.096634	134.908478
123.103592	45.640053
124.112892	582.262512
129.046356	149.806946
134.096481	190.565125
135.067413	77.676071
135.103561	195.266937
135.894318	29.599962
136.077682	164.803421
136.112106	390.644897
140.04895	307.760315
144.080963	73.281837
146.095856	66.131844
147.1017	78.616745
148.111511	157.3983
149.120316	154.696014
150.127365	1150.678223
151.054077	298.683258
152.061081	353.396301
153.060883	58.818233
153.069794	1231.504517
160.112656	108.492065
161.119949	77.939201
163.054993	209.353058
164.106308	85.453674
165.069931	674.260132
165.771545	25.134241
166.064072	198.118164
167.071808	330.368317
168.068924	182.64859
168.076019	131.80632
178.06488	1278.78894
178.078003	818.589294
178.122421	1995.589478
178.137039	25.234631
178.16188	233.347229
179.058273	93.765472
179.086441	389.323151
180.080246	6582.59082
180.174515	1457.968628
181.077515	55.389835
181.596359	30.786722
190.06517	2179.983643
190.160324	96.145317
191.060577	111.483238
191.07222	3049.310791
191.086975	29.11311
191.10289	63.614628
192.068497	1229.84668
192.176453	465.687225
196.076157	33.686119
200.715378	47.534115
205.076019	890.146484
206.083557	2570.240479
206.094208	163.1483
206.872086	71.239403
207.049179	35.320076
207.07016	123.313232
207.092056	92483.921875
207.108231	2046.461548
207.508987	83.360115
207.519714	201.793839
207.917877	19.669109
207.966888	37.885319
208.074081	143.902039
208.166809	264.250763
208.249405	24.710617
208.477646	16.845501
208.490479	15.256898
208.597855	21.884291
208.696564	43.008259
208.737	35.174168
208.98291	18.051228
209.073044	46.135372
209.090073	162.004608
209.1035	317.60849
209.191147	37.14537
209.312241	17.094038
209.753342	29.396456
220.169281	1643.574951
235.098465	224.561279
355.216553	35.354191
369.228119	33.009617
370.191467	48.494789
371.24472	392.381836
386.260529	577.510193
414.263824	171.718536
416.526642	12.708062
443.329193	169.005096
887.211914	12.51684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221674
PEPMASS=424.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-FOX-988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(OC(=O)c1ccc(C(=O)C(C)(C)C)cc1)c1ccc(C(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C25H29NO5/c1-24(2,3)20(27)16-8-12-18(13-9-16)22(26-30-7)31-23(29)19-14-10-17(11-15-19)21(28)25(4,5)6/h8-15H,1-7H3
INCHIAUX=YXIAKADBIZQTQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221674
SCANS=10191
20.259808	133.0
20.482393	93.0
29.522587	21.0
37.60128	29.0
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39.07058	125.0
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42.035591	97.0
42.195614	11.0
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56.056545	164.0
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60.044472	25884.0
60.05394	269.0
60.065067	104.0
60.080891	66.0
60.15152	12.0
60.155174	38.0
60.168575	16.0
60.268517	21.0
60.450325	45.0
60.631187	23.0
60.730289	21.0
60.839268	34.0
61.040073	6416.0
61.094349	56.0
61.152058	14.0
61.171711	26.0
61.641857	51.0
61.833138	53.0
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61.85537	48.0
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100.975243	11.0
105.089729	122.0
107.038811	60.0
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107.082687	96.0
109.064842	155.0
111.081718	64.0
117.071533	100.0
117.641518	56.0
119.109375	11.0
121.065651	219.0
122.962479	11.0
124.492859	11.0
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131.048813	307.0
133.064835	437.0
135.207382	11.0
135.805237	37.0
136.841324	11.0
145.064606	1710.972778
146.075485	11.0
146.231186	13.0
159.075058	204.0
159.082184	342.0
170.024811	31.0
185.093994	114.0
187.11232	3031.182617
188.123428	75.0
188.455322	15.0
199.076202	976.0
203.191452	11.0
211.107391	97.0
213.09053	103.0
218.746979	20.0
227.104233	105.0
229.12529	84.0
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233.059982	11.0
241.082977	529.0
254.848022	11.0
255.148987	11.0
259.118103	20.0
268.438507	11.0
272.670074	11.0
279.137177	73.0
281.148163	101.0
285.749115	11.0
287.791718	11.0
323.166229	110.0
365.174164	104.0
427.297211	48.0
568.592773	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221675
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Axomadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1
INCHI=InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
INCHIAUX=LQJLLAOISDVBJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221675
SCANS=10192
42.026752	2654.607422
56.044857	686.817566
57.99165	94.077408
58.049175	216.65123
58.053726	123.035858
58.061089	98569.796875
58.070118	2822.87207
58.177124	51.038387
58.281967	301.931458
58.286018	272.392761
58.465084	26.0
58.493038	23.461927
58.737686	41.731281
58.937244	22.422274
58.950882	27.34613
59.030186	80.310272
59.071644	35.882935
77.036148	362.307739
84.079391	76.808693
92.024529	128.078049
135.04245	153.30394
280.190399	521.859741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221676
PEPMASS=454.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VA-111913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2
INCHI=InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31)
INCHIAUX=VOEZSPDOPDPGSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221676
SCANS=10193
36.999966	43.726219
39.014912	172.473343
39.017433	104.998787
41.031872	602.725952
57.260906	36.446762
68.989975	12.526766
69.030304	7048.408691
69.039772	125.615334
77.036064	267.929504
83.027863	125.870941
95.027115	126.887283
97.042709	101.00016
104.04879	92.225037
105.032227	3317.297607
105.04351	145.162933
107.027061	110.594315
109.044174	6499.705566
109.057678	79.730545
123.024048	364.962524
124.05497	568.756714
132.04451	395.968567
133.028107	1352.291016
133.038696	34.00164
136.031464	221.73259
150.034119	379.77359
152.050964	2142.215576
172.074448	39.046722
172.08049	53.958965
177.021332	55.768822
179.015137	15.162251
184.0905	19.092648
191.070023	16.016165
192.032791	48.800743
192.081543	44.611641
200.070297	2028.803589
218.048004	307.067841
219.038513	63.722462
220.077225	16702.126953
220.09375	131.982407
220.977264	24.478783
221.347137	22.009422
221.488632	13.510804
221.657028	31.547766
232.051758	751.999268
233.059174	997.568115
234.047668	122.494164
234.052719	73.341537
245.056656	18.057373
298.060577	55.211781
313.073486	82.320938
313.081848	26.55596
326.062378	96.107986
341.096405	1007.338684
351.069916	54.609013
351.079529	525.573792
369.091248	461.652069
369.104004	30.078331
386.120483	611.00116
411.116302	39.389332
412.120209	57.381886
418.171967	20.09808
426.128967	19.205103
436.134369	156.586945
454.145569	626.644714
456.142914	197.914062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221677
PEPMASS=285.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOPINAC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2
INCHI=InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
INCHIAUX=KLIVRBFRQSOGQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221677
SCANS=10194
41.031399	38.297832
65.034996	177.23851
77.0354	60.619022
89.037247	235.955978
90.04451	1307.565552
91.020775	35.745739
91.052429	2616.738281
118.040398	1280.919556
152.058563	50.471138
165.067459	107.707375
178.07753	205.079254
194.072739	351.122437
205.063095	36.622898
206.072418	448.800629
211.058395	43.594055
221.042694	57.846874
224.029694	20.18985
227.048431	55.833527
238.04422	50.789825
239.052963	1232.263794
252.077972	992.378418
257.065948	42.762318
285.05658	161.528458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221678
PEPMASS=312.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milacainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1
INCHI=InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3
INCHIAUX=YYGZCHLVUTUNGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221678
SCANS=10195
41.031471	54.874447
42.026367	173.979996
44.042889	6953.344238
65.035156	805.119934
67.038452	87.147377
67.050346	427.829926
77.036842	177.855377
78.032074	406.47287
80.046242	55.041363
91.050179	177.167099
92.047791	6101.977539
93.069939	172.236359
94.063728	18832.482422
94.071098	124.469818
94.079018	55.036766
94.786903	12.569974
105.058098	81.754913
105.068764	375.095306
106.06427	2107.19873
117.058266	82.328545
118.066635	159.661438
120.080009	3860.704834
120.091156	84.749565
121.087906	5275.999512
122.096146	1454.238281
122.104057	80.952087
134.096802	279.864746
145.088165	40.638905
148.111511	831.778503
241.169495	9704.844727
241.186157	196.623367
251.156265	250.668793
269.164429	955.267151
295.179504	1097.53125
313.208954	77.41143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221679
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221679
SCANS=10196
51.017391	267.128906
65.033508	136.528275
77.036201	7130.047852
79.051895	5135.401855
85.037346	314.53537
95.048096	443.521606
105.032501	3542.997803
105.04377	115.602173
107.048149	222.163925
115.054672	101.300598
117.069351	187.244202
128.062073	1522.234863
134.71492	43.863785
134.970886	43.016151
135.025635	70.226944
135.031982	71.577827
135.043701	87877.734375
135.057327	1068.322266
135.182877	30.578537
135.382507	71.81031
135.389938	32.069256
135.442001	23.331486
135.580582	35.886505
135.829224	32.939655
135.84935	17.358917
135.881989	32.029842
136.103607	15.966457
136.113663	16.502499
136.150055	16.19673
136.608856	42.036999
137.269287	21.840183
144.081207	50.569786
147.02536	188.089584
150.055374	136.587112
154.064972	142.690994
155.059113	92.793114
155.071503	430.090118
156.079117	38.48465
161.041748	4704.922363
161.055588	109.639679
162.053543	148.062134
171.025772	925.705078
173.027695	425.954681
174.032639	43.171139
186.036804	605.111877
188.052872	8774.509766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221680
PEPMASS=342.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130477-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1
INCHI=InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3
INCHIAUX=YKYOQIXTECBVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221680
SCANS=10197
39.015347	128.043472
41.031269	250.93129
43.009468	14.151457
50.009464	72.065063
53.034073	82.247658
62.519897	15.052488
65.03447	87.780617
68.046516	1898.493652
69.030838	198.724731
77.035934	578.232422
80.046913	277.221985
89.036697	284.186371
92.024048	121.02298
92.048431	145.852875
94.027573	325.158844
102.033524	143.23732
103.053375	86.528648
104.047958	290.597412
104.060928	79.753952
107.048019	235.408249
116.049545	342.824707
117.021217	166.578415
118.027557	40.971207
118.064743	97.51786
119.058723	76.820808
120.044899	100.319206
128.037979	68.94455
130.037766	166.839844
130.064621	204.407272
132.043549	216.749771
132.057022	99.412682
133.065216	21.052849
134.06073	315.109619
135.044296	510.826813
135.053864	124.864822
143.036438	78.460091
143.073212	120.67067
144.044098	1367.181763
146.059219	442.306213
155.07251	66.347633
156.033127	136.7939
156.044296	87.395409
158.04776	297.976288
158.057556	221.666199
160.03949	2647.094482
169.07579	237.6297
170.060074	73.340721
171.051651	115.421333
171.069244	139.870911
172.04007	712.028442
172.063293	49.080051
172.076233	45.444538
174.055496	662.0495
180.068802	150.287689
181.074814	48.043655
182.083069	131.280655
183.07016	101.851997
185.069855	35.464844
186.041519	626.695312
196.073273	32.716572
196.085419	148.584702
197.095901	240.727219
198.06044	36.032986
198.07756	675.521423
199.050507	396.215057
199.062408	101.707367
200.034729	587.706238
200.063828	58.720406
201.065399	1352.43335
207.08017	199.280472
208.064133	634.510925
212.090271	36.04723
213.065491	101.91468
213.101547	47.572121
214.086487	158.019699
217.097244	210.641998
223.085846	673.433777
224.074509	118.736557
225.089645	223.963333
226.073044	290.39624
227.045288	3164.24292
229.060791	3700.799805
229.099182	82.700996
235.074936	154.129364
236.052322	104.990181
236.061462	276.232117
236.078842	28.060373
239.080978	140.726242
239.087402	43.75721
240.091171	133.447479
240.106537	103.792213
241.06044	205.47142
241.097687	953.128784
241.1138	69.775139
245.05481	508.90332
250.097168	710.801208
251.080688	1966.858398
253.060776	723.625366
253.097351	89.448502
263.070099	76.699524
265.059357	24.021627
266.092773	115.113441
267.075928	507.282471
268.085999	23.390049
268.108124	7734.893066
268.118439	118.953674
269.091858	813.922058
269.487305	45.131958
271.069794	62.005817
278.066864	46.690418
278.074432	44.515793
278.078766	36.947285
278.092529	17001.970703
278.10788	125.33358
278.117249	40.97546
279.075684	167.041245
280.086151	25.993126
296.083557	69.19989
296.1026	36174.585938
296.123322	293.978271
297.166565	18.711317
297.20282	13.101883
298.113525	66.664917
298.679932	13.030048
314.114075	2201.792236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221681
PEPMASS=502.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fexofenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221681
SCANS=10198
28.765862	103.0
32.646713	11.0
42.027191	130.0
45.027458	101.0
50.970554	11.0
56.044991	300.0
59.043835	282.0
60.945511	84.0
64.378372	39.0
70.063042	122.0
80.045807	89.0
82.064171	222.0
86.058296	95.0
87.042068	284.0
91.051926	1038.252686
91.06723	12.0
96.078278	190.0
105.067947	160.0
107.470711	27.0
109.08709	81.0
115.054543	316.0
117.068886	297.0
117.584839	11.0
124.112549	229.0
128.864044	115.0
129.069016	683.0
129.083435	11.0
129.136978	11.0
131.084137	1325.011108
132.839874	11.0
133.100677	109.0
133.746536	35.0
136.112778	83.0
143.085571	460.0
143.104767	86.0
145.10141	119.0
148.085007	113.0
157.744217	48.0
171.116074	2815.371338
171.123535	239.628738
171.138901	76.0
172.112137	85.0
173.199722	61.0
177.088638	181.0
184.114777	46.0
187.114731	95.0
189.124557	103.0
198.123672	82.0
199.113083	77.0
200.144958	66.0
202.156403	77.0
217.121765	187.0
233.115158	59.0
233.134354	82.0
234.118607	132.0
246.150482	86.0
247.149475	124.0
261.164856	83.0
262.160553	402.322144
265.149628	13.0
272.161896	28.0
276.174561	121.0
277.162048	61.0
280.164856	175.0
357.673981	11.0
466.13382	13.0
466.274719	3531.0
466.310181	13.0
467.121094	67.0
467.396088	11.0
469.26889	81.0
471.019318	23.0
475.752136	89.0
484.283112	1333.0
484.299713	49.0
485.301849	110.47171
486.057129	11.0
486.077911	28.0
487.290619	103.0
488.140411	43.0
502.29184	260.0
502.309326	109.0
503.277832	11.0
503.301575	263.0
850.256836	14.0
864.313965	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221682
PEPMASS=505.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-733 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O
INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3
INCHIAUX=RCLQNICOARASSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221682
SCANS=10199
57.027939	169.06781
255.067886	94.846291
256.050354	50.051556
284.070892	95.388916
304.075897	1054.422241
378.112701	749.503723
379.110565	67.055702
430.981262	8137.842773
431.00412	115.818207
431.019135	26.805035
487.007263	326.474731
504.991791	45.716579
505.017975	34432.292969
505.045044	191.644257
505.054443	15.580455
505.18457	36.262863
505.223419	27.180223
505.827271	72.602501
505.981842	85.700241
506.074402	88.955185
506.988098	26.852041
507.031952	31.697985
507.188141	29.675455
507.373322	42.525925
507.475189	11.949815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221683
PEPMASS=443.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verdinexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1
INCHI=InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)
INCHIAUX=OPAKEJZFFCECPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221683
SCANS=10200
37.994968	36.818069
39.002037	179.417816
40.010689	3954.062012
52.997105	8671.306641
53.004364	183.686462
53.601566	76.556137
55.014229	54.913548
56.046398	33.19598
66.03054	299.350037
67.041183	60.381611
68.009666	6560.120605
68.016891	241.095078
78.031372	754.878235
80.047256	88.360435
83.060432	224.76268
93.043037	4580.777344
94.050819	230.401917
95.022888	1319.017212
105.055634	63.959888
106.065201	159.55632
107.059052	172.919815
109.061928	79.758614
110.070366	9343.950195
110.076683	102.298584
110.086632	75.762001
110.874771	17.430891
111.067589	178.19165
111.309662	31.16926
119.060692	409.920349
134.071594	264.982513
144.056396	58.484966
162.065247	545.434692
186.07756	282.144043
240.023849	146.673828
258.037964	59.32494
282.045166	2638.89917
307.030548	2985.543701
308.02301	103.248466
334.040955	41699.222656
334.062408	383.587616
334.581604	24.649853
335.101654	56.857986
335.225433	11.92222
335.258942	10.77368
335.467041	19.530085
336.038483	88.919144
425.093689	523.651978
443.103241	553.124451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221684
PEPMASS=552.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221684
SCANS=10201
313.115204	21.773348
346.095734	57.797726
428.181885	215.220749
506.171997	44.602978
524.179382	74.64975
552.192993	65.938469
552.212097	1089.885742
552.24646	26.371471
554.207581	70.275352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221685
PEPMASS=530.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221685
SCANS=10202
44.043007	216.774231
55.01321	95.540436
56.045128	640.844971
58.989529	84.152237
65.035072	314.461914
70.027382	49.310688
74.002594	297.806244
77.034981	50.882336
79.052254	273.859619
83.058395	1232.352051
84.042259	11254.807617
84.048309	178.08107
84.05365	128.585495
86.988144	299.817017
88.019379	332.701996
90.952377	33.829281
90.991425	76.775673
91.018394	72.131721
91.030441	84.605392
91.034927	175.633926
91.04377	86.763672
91.052773	98708.515625
91.064224	1956.405762
91.197266	38.607281
91.329674	202.048874
91.335594	128.614243
91.52372	45.209431
91.579948	39.191334
91.742096	21.693958
91.856468	30.965187
91.902802	22.588543
91.976608	29.552166
92.036583	34.484074
92.074066	100.341156
92.387459	27.831661
92.411331	24.693378
92.598343	33.14658
104.015099	196.57283
106.064461	3291.858887
107.048599	2547.541992
107.061096	105.594032
112.075539	53.754066
115.053223	1157.340576
119.048157	127.91996
120.080406	106.161781
120.090836	50.768093
123.025002	208.642197
129.066986	229.216782
130.086426	327.960663
131.088989	162.914215
132.080017	315.88031
135.043625	3542.818848
135.055527	101.761917
135.080521	1730.692261
137.039551	233.386017
142.032089	102.080032
147.044342	37.08746
149.042099	2866.969238
153.06485	179.908524
155.080688	69.8461
157.097122	2459.074463
157.106293	56.342258
158.060028	381.804138
158.081161	1644.288818
159.060715	66.1782
160.044662	335.48056
160.073746	272.574188
163.0755	6427.351562
166.068695	15628.882812
168.064972	154.732849
170.025894	63.462811
175.086487	391.624237
178.085815	478.618713
179.085587	3803.698242
180.101547	2741.77417
181.54216	25.45402
188.039917	118.829712
192.045898	378.405975
192.098587	26.737022
194.061874	182.152618
195.045547	97.936043
196.111725	1428.414551
197.09613	559.266846
197.12178	119.615829
207.116425	119.629662
209.091324	24.295061
211.056763	55.220295
225.09375	450.318573
225.12587	141.800583
226.097412	53.255184
227.087936	155.043167
227.100967	361.71405
232.09819	243.323822
233.097107	83.732643
234.114334	84.387283
237.07312	56.390465
249.113831	52.859917
253.123093	923.611511
254.099258	30.955423
270.146973	102.116829
277.09903	261.321259
282.094879	3056.513428
283.108521	38.25816
284.088623	159.701508
299.114563	84.662056
299.122009	928.760132
305.130981	326.946564
305.137482	36.156403
306.133514	80.839806
310.090057	481.662567
311.092834	153.027481
323.104492	41.744373
328.138336	64.846123
333.124725	915.222168
333.138885	115.868881
334.107758	39.546848
335.123596	94.46257
351.125092	344.330811
351.137115	3599.398682
351.148102	173.832016
356.130737	932.688599
373.155121	184.840149
512.210266	22.244135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221686
PEPMASS=510.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221686
SCANS=10203
55.049133	32.902485
68.046906	22.990417
70.062706	63.561806
72.078438	40.293411
77.03595	411.847595
79.05159	730.313721
80.049606	33.192017
84.079636	229.026718
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101.040146	51.509659
104.052032	29.708769
105.069244	51.230877
107.04837	2129.341797
107.055855	45.432304
107.064377	13.492969
115.053841	175.252991
116.052147	1114.96814
116.05909	36.876503
117.069412	78.511215
118.047867	12.028322
120.079826	80.635887
123.043854	29.995649
125.059822	75.406059
132.079926	202.973495
132.085449	13.283786
133.065002	178.415115
134.942566	19.223408
134.975754	24.355543
134.986359	10.565878
135.026505	39.260864
135.043579	23839.193359
135.05603	217.043045
135.151291	13.347641
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135.94339	13.138736
136.05513	47.855759
136.122055	12.322128
143.049271	27.902027
153.074615	21.939056
161.060196	61.629555
165.101425	29.329294
170.063278	47.449471
199.090927	181.855453
254.11731	19.444736
266.119049	30.516628
276.105194	14.389248
284.119568	27.35087
284.127808	1763.962769
284.138947	24.349962
284.150848	31.950031
285.136017	96.441368
312.123566	78.935532
341.128967	16.532635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221687
PEPMASS=532.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221687
SCANS=10204
92.05201	15.770949
119.083229	12.586894
169.085861	11.023577
221.071503	398.349976
231.056015	58.414898
306.110321	1075.936035
381.123138	28.01799
477.149017	47.402794
486.203339	27.679724
514.174255	14.664781
532.16748	28.126356
532.188049	4011.703613
532.213806	67.403091
534.189575	111.176155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221688
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221688
SCANS=10205
119.084946	63.625839
321.132141	288.461304
475.205536	478.118896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221689
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221689
SCANS=10206
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200.082016	32168.523438
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281.145447	33.502808
299.149628	1073.123901
299.166718	105.852959
370.154999	23.837004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221691
PEPMASS=502.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYTOCHALASIN B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221691
SCANS=10208
144.049515	72.0
187.108276	63.0
280.087799	91.0
286.344025	25.0
310.141418	203.0
328.150787	280.140533
328.159698	119.859474
329.19104	54.0
378.163605	58.0
393.190277	72.0
402.20755	104.0
418.198578	140.0
451.213013	61.0
458.269806	63.0
469.21106	66.0
484.249695	262.0
484.28244	101.0
484.68689	16.0
485.232147	136.0
486.257996	15.0
502.256958	856.788696
503.251129	75.0
503.482208	43.0
505.252869	120.0
885.875122	11.0
1042.538208	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221692
PEPMASS=480.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYTOCHALASIN B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221692
SCANS=10209
43.011051	183.50116
53.033611	163.956131
55.01281	419.448334
55.049145	358.357269
65.035583	171.645493
67.050865	1054.961914
69.066643	177.996155
77.035851	426.13562
79.052063	1465.798706
80.046997	137.05806
81.031143	222.313141
81.06781	1050.558716
82.026314	305.015778
83.047127	632.897217
85.06337	118.503548
91.052505	7417.644531
93.068329	1933.361938
94.063591	195.268585
95.046188	142.038162
95.083954	702.219177
96.04306	319.327942
103.053436	404.430054
104.048286	170.167984
105.031219	119.305199
105.069138	2485.547607
106.064346	237.635422
107.047913	1062.483643
107.084465	1240.249023
108.04348	519.248535
109.063911	289.545532
109.100723	382.084106
111.043709	484.071808
115.053833	171.264511
117.069473	860.949402
119.047859	74.153107
119.085129	1141.111572
120.080132	1802.684204
121.064423	455.324158
121.100731	454.873718
123.079163	167.214127
128.048798	494.435852
128.061417	130.913101
129.068741	756.784485
131.047958	67.100845
131.085846	910.793579
132.080093	123.79026
133.064499	234.272797
133.101578	905.998596
134.058395	178.276505
134.095505	72.330605
135.080124	315.669189
135.117355	118.555794
141.069931	427.311371
142.076996	96.601196
143.085342	365.947083
144.079407	229.809601
145.065475	306.93158
145.100876	934.220093
146.059708	513.988892
146.108704	128.27565
147.079697	627.128479
147.115875	354.33786
151.075409	65.860031
153.072327	115.991096
155.084976	399.193573
156.080048	140.518112
157.101135	413.756012
158.058029	88.390343
159.079926	237.27037
159.11647	750.27301
160.075485	178.073532
161.096436	614.825806
161.131561	549.196411
163.110367	98.823807
165.06955	87.269073
167.08493	156.329727
169.100281	277.268219
171.080643	119.383606
171.106476	47.118206
171.116989	243.045258
172.075729	926.2771
173.097656	179.792496
173.131821	124.972641
174.090393	271.810486
175.062195	43.52644
175.111328	291.949677
181.100815	298.204224
183.116119	259.297424
184.075363	241.236877
184.111847	56.168709
185.09549	146.62384
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186.090714	787.203613
187.112717	246.867615
192.095261	112.515594
195.116547	179.441574
196.108917	90.739204
197.132294	164.429382
198.091125	409.37674
199.149506	108.366211
207.116791	193.822906
209.131699	219.829895
210.092499	139.186874
211.149277	135.912064
212.10643	267.692261
213.126251	74.225418
221.132004	124.530411
224.106613	192.394104
225.161728	48.986603
226.122269	248.461594
235.147614	132.08403
237.130341	69.609604
237.161194	63.269115
238.123169	236.143799
240.13887	420.217987
242.152756	169.316727
250.121689	557.883057
251.131454	146.918732
251.180695	175.418472
252.138367	624.555542
253.156342	162.399307
254.119858	110.452736
257.135834	144.584366
264.13858	625.05304
268.133911	285.878723
270.148682	237.68132
276.137695	106.586067
278.15329	385.279114
279.173828	186.410797
280.132507	122.661209
288.164795	59.519547
290.153381	279.063782
296.164429	302.614075
310.180267	145.297958
316.169708	90.291153
332.197449	110.985214
335.183014	61.561123
338.211792	154.331406
342.186249	75.809624
350.212494	161.623276
352.225861	191.506119
378.205414	265.256073
398.247345	154.926788
416.259064	504.082916
426.241058	178.408981
434.266754	148.280869
434.272156	164.191132
444.252014	699.429749
462.260254	167.606979
480.27359	143.575943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221693
PEPMASS=389.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA 1297 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1
INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22)
INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221693
SCANS=10210
39.015068	80.372559
41.018734	107.30085
41.031075	139.839706
43.012138	55.71706
45.029732	61.062752
53.008823	158.064713
54.029358	113.748375
55.023975	153.624664
56.044926	265.466431
57.003925	299.025543
57.029022	3295.143555
57.041603	21.358801
58.024342	63.421528
58.956085	131.278503
66.030571	271.699158
67.038269	2135.016113
68.032806	147.099945
68.046997	295.190125
69.005051	100.872139
69.041451	449.011902
69.989395	151.5439
70.023903	21.985178
71.020676	312.229218
74.056473	214.688858
80.047539	136.855927
82.01413	289.484497
83.027817	68.936989
83.035583	59.142052
84.029747	820.123108
84.042526	267.029236
85.001389	2002.272095
90.032509	74.892006
93.030754	37.217621
93.043457	834.471313
95.027504	608.141968
97.038803	90.803215
98.045235	93.396133
100.02475	71.459419
103.052979	158.196106
107.034943	254.853317
109.026505	134.118256
110.039169	363.197632
112.013184	372.404968
112.038673	120.44622
112.063438	79.632523
113.020935	1738.699585
113.027473	40.091164
113.035866	139.023514
114.017387	40.306091
118.028069	34.994797
121.039223	232.914383
123.03553	109.485718
123.079842	20.049608
126.02977	189.167831
130.024124	6237.438965
130.032043	47.660179
130.045258	47.410229
131.072998	92.053459
136.039322	53.482624
136.974274	471.89679
138.041794	139.798538
138.971268	80.931244
140.0578	73.879181
142.023804	101.824547
149.020096	87.748009
151.03862	34.709743
156.039337	40.90871
161.022415	148.3564
168.040039	1379.252808
176.032013	999.42334
177.032471	24.711452
186.051071	510.76413
189.028275	119.034233
190.04689	113.102386
201.038666	48.759895
204.026627	1070.941895
204.061234	50.891186
214.047791	49.829605
215.990143	51.507881
216.064102	464.164551
221.027893	155.020645
222.041473	27.519369
231.96434	30.443876
314.075531	151.451492
389.070831	168.541367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221694
PEPMASS=354.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACENOCOUMAROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221694
SCANS=10211
43.010956	993.224548
43.014374	30.843262
51.017204	57.932751
51.614975	14.358798
59.045155	159.601028
65.035217	545.41217
65.040497	34.042358
68.993973	530.552429
77.036102	769.246643
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79.051201	123.621147
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91.05262	1175.946899
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93.032043	772.712646
95.047943	846.709534
101.037834	55.427647
102.044853	233.266769
102.054413	25.191027
103.05307	402.534576
105.03157	150.984924
105.043152	75.518425
115.055283	85.024223
117.032356	29.208179
118.040337	465.4729
119.717323	14.089537
120.020203	475.013214
120.680817	12.799698
121.011299	29.919256
121.02784	10699.210938
121.037727	204.648895
121.062462	26.168533
121.134399	10.967191
121.597771	16.773787
123.079155	20.459629
127.053627	38.944431
128.061188	243.346939
128.073624	32.420551
129.028839	38.040062
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131.049072	591.864258
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133.052444	166.612869
135.081406	11.349084
138.03067	37.376659
141.067871	23.967363
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144.056107	71.915497
145.027237	57.90638
145.064178	693.66748
146.037064	242.660202
146.067886	11.522235
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153.07077	90.964317
154.07634	488.041656
154.093353	21.985081
162.066238	82.133842
163.008377	27.79924
163.038971	13769.491211
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163.054504	96.428207
163.653183	10.109795
164.048828	49.714657
164.363281	12.455583
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165.070389	650.264709
166.079819	68.723976
169.064362	62.845936
170.070999	77.361725
173.02356	85.36525
174.056244	40.822338
175.061615	99.224022
176.034271	103.695801
177.066269	84.490395
178.076874	107.309021
181.06488	125.435448
192.065536	1881.413696
194.067993	75.926666
200.071259	56.418213
202.015747	38.816525
205.065125	50.523525
206.070877	50.537888
210.064011	33.185604
210.070557	59.577038
211.061646	45.641464
214.666687	15.853614
221.05925	417.90155
222.06781	14.704939
228.065018	787.748413
228.072479	77.657104
237.055191	36.574352
238.064224	129.511154
248.044067	119.478485
249.054382	2393.717285
249.064423	37.6759
250.055161	39.908119
250.07222	22.237202
251.059158	50.66238
265.050079	430.635986
265.056793	37.707375
268.057465	93.083199
278.048126	17.627253
279.052368	1885.647339
279.066223	16.158703
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280.094025	18.544472
296.038361	30.828575
296.045349	69.770409
296.055603	13853.827148
296.067627	25.261677
296.077881	86.745514
298.065735	36.068474
299.218658	13.207169
310.062805	28.686934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221695
PEPMASS=376.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACENOCOUMAROL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221695
SCANS=10212
43.010548	41.077049
125.097054	11.650455
377.232635	15.314011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221696
PEPMASS=375.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1029692-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1
INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)
INCHIAUX=IHIWYQYVBNODSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221696
SCANS=10213
41.031372	160.111694
43.047771	195.570206
65.034836	1411.582275
65.040054	112.775856
78.031609	153.000534
80.047241	1110.473267
92.048035	8857.021484
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110.059303	673.460938
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121.076263	57.650017
130.060745	92.506981
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131.074585	66.043884
140.048782	177.847672
155.059708	863.286499
167.058334	52.453773
169.075912	359.396393
179.059647	933.609558
180.067825	3699.682129
180.082932	70.859161
192.072083	38.311169
193.075562	513.638794
196.087296	262.937042
197.094772	2239.634033
219.087112	45.241039
229.074844	134.5961
231.080048	68.749962
239.141403	58.128696
241.083832	150.780762
244.088028	647.567688
245.107437	40.357586
246.102463	5925.90625
246.136612	28.148388
247.095596	42.519001
256.083771	52.31678
257.093781	351.75235
260.117889	108.281639
272.106659	48.292545
272.117889	18465.306641
272.137329	128.850708
274.13205	51.256577
274.285492	11.429093
288.130127	27.350685
288.15097	226.143433
289.144836	2304.236084
289.16629	42.236877
314.16571	130.762329
333.12558	64.507408
333.135712	306.782043
375.181061	31.071327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221697
PEPMASS=344.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acronine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1
INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221697
SCANS=10214
314.07196	23.695747
314.080322	20.688778
344.123962	64.317635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221698
PEPMASS=322.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acronine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1
INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221698
SCANS=10215
41.031681	73.887939
43.011414	50.624031
53.033428	34.528305
67.051041	56.548641
68.993843	122.059296
69.06678	106.624962
77.036179	79.829262
79.05146	46.784508
80.056442	29.195076
81.067734	140.817093
91.052948	176.726547
103.053467	37.831478
105.054314	40.536243
106.064842	319.286194
116.04821	244.856461
116.061165	25.942343
129.073166	33.663506
134.059769	651.625488
145.049271	24.020763
154.065231	56.844589
155.070999	28.390501
158.060547	49.922234
167.071274	43.336067
170.060822	22.142849
171.068222	36.365124
172.049255	20.115332
174.06813	77.949669
182.056503	45.697037
183.066879	219.022827
196.069534	25.400761
196.076614	38.169529
200.068268	11.375778
206.056152	39.523811
210.052444	27.883362
210.058136	64.940697
211.06279	695.866638
211.081604	14.730514
215.069855	76.839561
218.095306	24.17655
220.075485	38.093178
225.080414	37.880013
226.088486	27.504425
227.05719	40.158852
234.051315	21.026413
234.056244	42.553585
235.060425	26.072685
236.071777	31.718571
236.107239	102.189095
237.114746	41.452705
238.089478	33.971573
239.057648	947.500366
239.068542	43.176064
239.090393	26.641777
240.069977	25.414085
242.077042	33.236698
246.09024	110.255577
249.070923	29.96801
249.080444	52.624126
250.085648	114.533653
250.122879	33.956429
251.057068	40.572262
252.066528	556.161438
253.064377	61.935841
254.082245	285.90976
261.113647	154.446976
262.084778	34.96785
264.060394	61.088036
264.065826	159.800323
264.102142	338.969421
265.070557	68.225929
265.076752	24.693449
266.073883	40.341969
266.080811	357.000824
266.09021	45.39819
275.093231	37.876282
277.07309	475.519073
277.085175	97.531555
278.088715	27.137726
278.111359	43.85025
278.118652	226.616577
279.123871	267.854919
279.141449	25.786982
280.097046	53.695606
289.108093	715.285706
289.115082	106.935089
290.127747	20.842567
291.09375	91.882263
291.142517	19.216305
292.018097	17.407654
292.073914	47.198189
292.09671	16757.037109
292.113861	126.566872
292.327332	15.490693
293.113708	100.135208
294.107727	24.104177
304.132538	999.266602
304.145874	67.258675
306.110352	279.085297
306.119324	36.43082
307.120239	3150.7771
321.926697	18.378941
322.085785	26.867489
322.096039	48.713375
322.120026	27.174664
322.129761	40.888836
322.143677	26775.050781
322.156311	83.902016
322.164978	221.645599
322.412354	27.148159
322.535583	28.690722
323.043854	11.171413
323.118286	26.888035
323.159332	73.082291
323.354248	12.225904
323.550354	12.932197
323.92337	18.836737
522.342163	17.221088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221699
PEPMASS=648.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3
INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221699
SCANS=10216
47.120617	11.0
94.109489	11.0
95.045845	82.0
113.058037	126.0
120.815437	13.0
123.040527	126.0
128.573593	11.0
153.00856	72.0
156.14064	20.0
179.067154	91.0
205.119339	130.0
210.022171	566.0
250.013824	326.0
265.106171	83.0
277.17514	101.0
284.900055	11.0
296.024109	11.0
319.860077	105.0
323.064636	14.0
324.067566	102.0
333.204071	100.0
340.140533	92.0
345.103027	97.0
359.220215	94.0
369.3461	80.0
421.093323	11.0
421.133057	117.446426
439.149353	184.0
440.184967	94.0
443.184601	477.631287
465.160583	525.0
475.214447	97.0
514.106628	51.0
533.124878	35.0
550.094177	281.19101
551.112366	49.0
552.078796	89.0
552.388855	14.0
563.313354	70.0
570.256836	61.0
588.336853	44.0
597.031677	123.0
606.130432	129.0
620.824463	72.531746
631.343079	69.0
646.823486	55.0
647.007263	11.0
647.470764	11.0
647.526672	23.0
647.806458	11.0
647.994385	21.0
648.127258	179.890976
648.139099	250.109024
648.16095	12709.966797
648.230286	25.0
648.286255	11.0
648.942261	117.0
649.218323	77.0
649.298401	30.0
649.614563	32.0
649.67865	49.0
649.970886	121.0
650.054993	11.0
650.095032	61.0
650.283264	22.0
650.430847	59.930233
650.535583	40.0
650.611694	21.0
651.080505	13.0
651.890991	38.0
651.930359	11.0
652.058716	11.0
652.074707	15.0
652.291321	61.0
652.379578	13.0
657.854675	23.0
1074.568726	49.0
1083.002197	111.0
1136.432373	94.0
1150.920288	70.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221700
PEPMASS=626.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3
INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221700
SCANS=10217
120.044548	98.131165
135.078094	70.551941
209.081024	112.542076
235.063385	25.772886
255.075775	401.985046
283.070953	3344.829834
283.089661	83.816017
301.082001	1292.44458
338.242981	85.052818
399.155121	7164.72168
399.208618	69.337585
493.092224	239.168137
510.09494	7588.424805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221701
PEPMASS=455.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Octimibate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
INCHI=InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
INCHIAUX=JJNUVQIGQRFZAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221701
SCANS=10218
41.031166	181.323288
43.012211	132.933807
43.016605	96.882263
51.018463	110.944679
55.013176	1255.658691
55.049511	11574.158203
55.057957	287.264435
59.044605	533.268555
65.035553	103.242241
67.0504	433.429901
69.029564	138.192947
69.066719	985.75824
77.036057	8183.933594
78.211281	22.980631
79.051521	1280.616089
81.06794	1264.977539
82.071159	59.964138
83.046516	584.963928
83.083405	3428.743164
89.037003	207.537201
91.052719	2207.437744
92.047462	994.823669
95.047272	311.435638
97.099747	2134.26416
97.937981	47.053501
101.094482	209.696411
104.048332	2360.614258
105.002563	66.608116
105.008392	34.614784
105.032524	59306.183594
105.144188	36.490711
105.328926	69.365601
106.044441	132.15387
107.084389	1031.78125
116.048645	3736.106201
116.054779	116.074883
120.044952	281.049683
125.095673	761.796936
132.044235	1481.007812
141.067871	103.753662
142.064957	61.568836
151.05423	292.167511
152.061615	4002.335693
165.069336	8925.321289
166.717712	55.762859
167.085403	33518.398438
167.099197	626.860291
168.079941	162.68663
168.097549	81.265373
176.052109	23.502638
176.062668	160.421921
177.069931	938.048462
178.077271	2215.275146
180.080872	3423.250732
182.097092	631.487122
190.050613	78.549576
190.065094	660.22522
191.064804	132.98317
191.074432	91.719688
192.080109	3113.430664
193.064362	227.791519
193.088287	16208.982422
194.096191	23716.90625
194.125473	36.038105
194.718948	31.806772
195.080734	72.78157
195.116608	120.207062
195.527466	23.677345
204.081436	54.833473
206.083954	1651.375732
207.0914	3824.923828
208.074432	1305.494141
208.088547	166.079926
209.079834	336.21228
210.090179	361.522797
217.076935	1694.13562
222.088501	63.060173
235.086334	5292.006348
241.100571	51.76683
253.099548	143.893784
255.104706	98.334976
268.110901	411.12851
269.120728	278.597717
270.128387	5579.944336
285.137817	596.458435
296.107574	84.274712
312.126038	2908.39209
312.792297	23.838705
312.904022	38.228653
312.995117	51.391476
313.003845	36.43277
313.018036	72.949936
313.0495	228.62619
313.059601	21.163368
313.076752	307.758362
313.114807	65.064857
313.132538	311167.125
313.154419	31795.958984
313.284973	366.679901
313.501007	45.232815
313.646851	472.858826
314.081848	79.122963
314.094238	64.376846
314.307892	42.488804
314.316956	18.119398
314.484406	31.059425
314.511963	101.948212
314.604431	27.132072
314.71759	18.028708
315.096069	40.842121
315.303101	23.377998
315.459625	18.381824
315.554504	32.418087
315.812561	19.357746
315.920441	19.96336
315.939636	43.590763
409.22403	460.402618
419.210022	24.24243
455.232727	37.089069
456.236481	143.333923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221702
PEPMASS=280.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Axomadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1
INCHI=InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
INCHIAUX=LQJLLAOISDVBJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221702
SCANS=10219
42.034058	549.191528
43.047455	21.632643
44.049416	37.507065
55.055836	59.009087
56.049583	331.252014
58.039322	43.075756
58.046638	35.87669
58.065277	36005.765625
58.074375	289.424316
58.286495	56.632652
58.291592	20.903738
58.595417	13.609333
58.680336	13.724722
58.758701	23.702435
58.862232	16.720354
59.060757	139.572037
84.080528	62.532879
91.052917	76.453735
121.065231	186.200989
280.190552	209.574753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221703
PEPMASS=285.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOPINAC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2
INCHI=InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
INCHIAUX=KLIVRBFRQSOGQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221703
SCANS=10220
77.038261	111.49369
89.038696	331.906769
90.046394	902.6604
118.041069	354.143311
178.077194	172.272598
194.073151	191.126816
206.072327	409.667053
211.057007	164.645752
222.050003	61.286823
224.030716	91.490036
239.052933	1066.718384
252.077347	450.823425
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221704
PEPMASS=312.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milacainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1
INCHI=InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3
INCHIAUX=YYGZCHLVUTUNGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221704
SCANS=10221
44.049458	2351.664551
44.057491	20.944962
65.038544	375.505188
77.038055	105.331924
78.033546	117.045395
80.948036	79.535851
92.049179	1695.986084
92.056923	49.888309
94.064919	7707.915527
94.074402	175.019699
94.881363	16.708439
105.071129	56.094738
106.065117	987.595093
108.080933	63.811806
118.063904	112.702332
120.080597	881.278137
121.088501	1979.925659
134.097107	98.202942
148.111954	303.042358
241.169571	3614.312012
269.164612	204.873047
280.155945	47.094582
295.180542	610.373779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221705
PEPMASS=450.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etolotifen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Cc2ccccc2C(=C2CCN(CCOCCOCCO)CC2)c2c1scc2
INCHI=InChI=1S/C24H29NO4S/c26-11-13-29-15-14-28-12-10-25-8-5-18(6-9-25)23-20-4-2-1-3-19(20)17-22(27)24-21(23)7-16-30-24/h1-4,7,16,26H,5-6,8-15,17H2
INCHIAUX=BPEQXNIRIPLFRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221705
SCANS=10222
152.068451	79.0
159.116776	64.0
251.136368	47.0
393.224457	67.0
450.168884	74.0
451.174805	202.0
524.607056	11.0
989.922729	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221706
PEPMASS=367.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221706
SCANS=10223
51.022068	401.486847
77.038391	3283.665039
79.017647	64.787895
79.054344	2468.592285
95.049591	82.866684
105.033615	1791.282227
105.044479	155.002792
127.054634	68.018578
128.06163	458.482605
134.98053	67.551949
135.032806	95.067558
135.043793	41311.324219
135.057068	346.289185
135.066696	12.06993
135.661575	12.846415
135.785294	14.992382
135.891846	22.049271
135.992722	15.408964
136.395233	11.479299
137.294388	18.63018
144.080154	122.82637
147.02533	58.016605
150.056168	170.958084
154.062439	60.160923
155.072968	228.748917
161.041351	2490.523193
161.052292	101.833595
161.062759	45.481544
171.025818	433.062531
176.053253	53.177441
186.037369	421.570068
188.052979	4573.449219
188.065475	137.179443
188.106491	14.325647
189.049728	46.815968
190.049347	133.808655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221707
PEPMASS=342.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130477-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1
INCHI=InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3
INCHIAUX=YKYOQIXTECBVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221707
SCANS=10224
38.014763	40.491508
39.022793	75.700439
41.038887	68.972427
55.054657	68.233833
56.050945	64.87188
65.03833	90.548088
68.049667	1989.145142
77.038773	272.327667
80.048874	308.185638
89.038071	114.840759
90.033737	41.526489
91.054344	49.426868
92.02562	81.0858
92.050285	81.185555
94.028931	288.48764
103.052071	45.492878
104.050018	102.536026
106.028336	42.307812
107.048187	209.606674
107.059692	237.931961
115.055	49.457287
116.049553	283.593353
120.044685	56.5868
122.062393	109.691574
125.059937	46.22617
130.038971	121.916382
130.064087	207.798462
132.04245	38.410576
132.055618	129.359924
134.060425	185.612839
135.043198	429.973694
143.073029	38.824802
144.044403	930.126709
145.040253	50.69257
145.06604	42.059525
146.059875	433.187775
146.068634	46.578667
148.068222	81.554092
150.055374	101.050842
151.057205	55.539764
156.031418	107.608505
157.01738	73.432777
158.047363	357.383728
158.061035	158.155319
160.039368	2022.422241
162.054916	66.770668
164.069977	53.01841
169.063461	47.59483
170.060822	58.533375
170.084534	93.537636
171.054535	184.678589
171.067215	57.055115
172.040482	298.531403
172.076492	56.697151
174.055573	565.562439
174.067352	42.872887
179.058807	46.515064
180.066269	64.414719
183.066589	48.745281
184.02858	99.358337
184.040955	43.57552
185.069702	63.462894
186.036987	50.921623
186.042816	337.330811
186.055344	108.035393
187.038727	44.958057
192.069382	56.574184
197.069473	51.270679
197.09462	321.486267
198.079346	313.895172
199.047668	52.087574
199.052597	54.011349
200.035446	292.620544
201.066559	965.037415
207.079407	103.822235
208.062653	329.207489
212.017517	49.151367
212.023865	86.531662
212.071106	59.9226
213.102631	98.392479
214.086777	101.712013
217.097275	180.427475
223.086517	322.430267
225.06813	44.952126
225.092087	197.804626
226.05954	43.04668
226.07547	181.020386
226.08374	142.718201
227.04541	2445.57373
229.061005	2728.358887
229.095657	90.339417
235.073059	39.377518
236.057953	132.418716
236.089508	67.842674
238.07341	62.445232
239.081238	110.649399
240.077393	39.765106
240.089111	268.05307
241.060135	186.223343
241.098068	776.428894
245.056183	574.588501
245.073013	39.808525
247.074478	150.704086
250.095413	401.053223
251.0811	1438.763306
253.062576	502.713043
253.095932	99.780533
263.068237	142.984985
267.076202	196.682434
267.099365	56.873993
268.108002	7208.793457
268.123474	131.898941
269.091034	487.14801
278.092285	13856.396484
279.075958	270.618408
279.090515	78.077408
296.102905	26996.326172
296.122192	68.910294
297.122711	38.208603
314.112732	1567.444824
315.112	65.444725
342.138885	38.772907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221708
PEPMASS=524.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fexofenadine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221708
SCANS=10225
131.086807	694.951416
143.087143	59.396202
171.118546	297.178314
462.273224	79.216507
466.289581	169.473022
480.289276	13.981344
484.282959	435.831299
502.293854	208.307861
504.306976	40.396652
506.255066	62.427475
506.269897	124.378273
524.281738	34.696686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221709
PEPMASS=502.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fexofenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221709
SCANS=10226
43.018143	147.501648
43.055153	87.900169
44.048809	136.013657
45.034355	75.822723
55.053844	150.1073
56.049866	239.454041
59.049107	1220.086426
67.041809	48.109295
68.049507	326.261536
70.064941	197.301605
71.048965	124.244873
77.040771	68.738731
80.049614	246.198502
81.06974	114.109459
82.065414	1165.986938
82.076355	58.931236
83.07489	226.03154
85.088768	129.946747
87.043587	1161.55127
91.05397	4703.756348
93.070992	66.167274
96.080482	1007.574463
98.095848	676.321167
103.054153	254.460861
105.033386	73.6875
105.069359	852.379761
107.049408	214.630051
108.080925	149.345337
110.096413	66.451385
111.102356	232.259842
115.054131	390.094208
117.069267	1356.048096
122.095848	317.162354
124.111809	678.252563
128.06192	477.941803
129.069855	3109.020996
129.082321	40.709663
130.070923	70.175797
131.085388	8212.356445
131.093262	50.837856
132.080658	60.111217
133.102371	235.269409
134.09584	39.767605
141.068466	50.540489
142.077728	170.93576
143.086212	2291.768066
145.096954	115.786659
145.101776	388.705078
147.082794	59.974285
153.068878	100.074921
155.085999	126.955246
156.079041	55.341125
156.093674	238.856644
159.116089	70.109825
167.08429	321.320251
169.101761	167.620316
170.092102	34.68977
171.116821	11600.308594
171.127335	101.770271
172.361389	17.332283
172.604691	18.020599
177.090683	149.50444
179.086304	106.735069
181.102737	24.134855
189.126526	561.366333
191.070587	602.663574
193.085526	58.903305
205.102905	96.625046
217.115555	20.629906
217.123505	219.760635
220.122025	68.792236
229.12175	96.036255
233.117676	1071.944092
233.134048	27.166349
246.148743	301.403809
247.134262	43.170925
250.159576	731.515747
258.148315	63.558716
260.16275	182.682755
262.150757	39.02039
262.158417	1690.692139
272.162872	77.069901
272.165527	21.903477
272.174774	70.419724
276.156799	57.05035
278.175385	47.565063
280.167786	198.527939
298.181702	156.007126
466.273834	25077.470703
466.301331	223.495682
467.313324	38.662556
467.4422	14.351309
467.658051	25.730724
468.283051	206.128357
468.672424	11.755719
469.153564	23.131973
470.492462	15.570946
484.284515	8776.267578
484.311554	159.499435
485.95343	21.65826
486.089813	23.739025
486.294983	85.422867
502.295227	3384.795166
502.331635	91.051743
503.30127	143.766266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221710
PEPMASS=505.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-733 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O
INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3
INCHIAUX=RCLQNICOARASSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221710
SCANS=10227
304.076233	355.600739
430.981079	1633.489014
505.018372	6589.408203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221712
PEPMASS=454.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VA-111913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2
INCHI=InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31)
INCHIAUX=VOEZSPDOPDPGSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221712
SCANS=10229
39.02359	252.485474
41.0396	335.577393
69.033348	7393.833496
77.039093	195.660492
83.028572	45.891205
104.048454	89.397293
105.032951	3394.343018
107.026939	147.389709
109.04438	6185.84668
123.021667	271.090302
124.055359	643.788635
125.039192	70.84227
132.045609	327.362274
133.028519	1322.399902
136.033142	117.872139
137.039978	234.822449
150.034439	84.040192
152.05069	2219.696777
152.068451	20.23624
164.051361	149.470886
192.083481	81.791016
199.096329	263.147339
200.071167	1966.763672
204.030807	75.73468
218.048065	22.893789
220.077469	17884.998047
220.094681	49.04784
220.114639	20.080009
221.100876	14.9708
232.052063	787.123535
232.069534	98.001617
234.051392	64.466827
326.060577	155.731079
337.065094	80.524399
341.096649	850.635986
351.080688	1056.31665
369.092804	808.572876
369.11377	55.957993
386.1185	777.939148
388.107086	27.249739
419.175232	55.872108
436.134796	162.931595
438.127502	71.342033
454.147339	633.864319
455.156952	50.828499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221713
PEPMASS=510.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221713
SCANS=10230
70.065407	10.332785
77.038361	81.804428
79.053795	223.691406
84.080811	128.609879
87.02636	27.026037
89.041496	53.479462
91.054359	60.610165
101.043388	23.12883
104.053551	55.447731
107.049194	800.92395
107.05687	19.463278
109.062881	20.226896
115.053185	26.748659
116.052818	673.513855
116.062477	14.707757
123.043633	29.109655
125.06015	67.737625
132.080826	83.014069
133.064682	25.943743
134.059509	24.198158
134.850418	10.72971
135.012787	10.287957
135.030899	33.932808
135.043854	9771.918945
135.052795	22.927443
135.056488	187.941849
135.062515	26.793896
136.063614	24.168888
161.057938	34.893375
165.101715	23.805706
170.0634	21.788647
179.073578	17.661114
199.091003	39.467052
199.097122	12.967227
284.103149	11.08728
284.128357	649.771423
284.136932	26.134226
285.126282	15.444835
286.13092	13.407727
312.125153	17.648655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221714
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221714
SCANS=10231
221.069855	128.303909
249.079971	15.403548
306.110504	470.203888
307.104279	31.403889
352.117554	21.082268
486.196381	20.873331
514.167664	15.118436
514.181641	30.71911
532.187073	2104.640625
532.218262	36.267223
533.172729	14.791182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221715
PEPMASS=443.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verdinexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1
INCHI=InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)
INCHIAUX=OPAKEJZFFCECPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221715
SCANS=10232
21.31772	27.843775
38.004356	52.939575
40.018406	4282.720215
41.02116	12.744777
52.970951	39.738079
52.995193	35.717133
53.002251	9305.353516
53.010883	70.213348
66.033981	219.9077
67.999298	27.843323
68.012871	6662.120117
68.02121	98.760811
68.027809	76.702469
78.033569	536.224609
80.047668	26.448738
83.060242	366.273224
92.048416	56.572598
93.044563	4674.301758
93.051224	61.436676
93.055626	15.187549
94.03891	62.902069
95.023407	1386.585205
107.061348	281.313232
108.056671	24.242617
109.062469	68.697235
110.071075	8843.147461
110.077469	69.589882
110.084679	60.906975
111.05632	110.879982
111.067848	98.718018
118.051445	24.617891
119.060608	336.569366
120.054733	66.861809
132.055557	75.104317
134.069565	167.74559
136.048462	36.967464
144.055893	229.539871
159.066391	64.476685
162.066223	482.575256
186.07634	129.540314
187.062256	47.812874
240.024139	190.355881
282.046265	1903.969116
283.045227	24.37472
307.020111	76.704803
307.030273	2304.398926
308.028015	32.212269
333.853668	33.429127
333.93576	12.538993
333.962891	12.492636
334.001495	83.656303
334.025665	30.660875
334.04126	38908.910156
334.063904	277.105042
334.088531	14.741633
335.031952	160.288147
335.558685	26.741291
335.63028	11.750771
335.738495	17.225794
336.042419	235.963684
336.104584	19.379938
405.076782	39.602039
405.090027	117.864372
425.094482	347.290985
443.105652	419.808105
443.111084	20.018848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221716
PEPMASS=530.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221716
SCANS=10233
41.039654	50.161152
44.04998	387.263092
44.979527	65.549309
55.017891	43.201641
56.049725	408.72287
58.995335	111.402206
61.01067	55.947639
65.038513	352.888428
74.005676	266.662292
75.007797	32.034031
79.053841	355.812866
83.059929	856.554932
84.044319	8218.630859
84.054512	79.543335
84.595245	35.671215
86.004341	89.431015
86.990311	303.09201
88.021164	267.848572
89.262321	37.816841
90.921745	43.23188
90.996376	59.252018
91.032494	84.078903
91.05426	68604.84375
91.065582	1263.487549
91.074776	27.381138
91.330719	108.172005
91.336411	64.033592
91.601189	39.91098
91.627815	33.338615
91.638344	21.494324
91.648865	20.841545
91.729721	25.91519
91.807907	32.345741
91.833832	32.711422
91.893974	40.135345
92.014267	38.163784
92.036354	18.755836
92.15419	20.151121
92.333534	24.262167
93.002754	21.625902
102.054756	44.93721
104.015404	169.463531
106.064919	2336.008057
106.07074	30.989685
107.048882	1762.39502
115.05442	851.927002
119.084648	162.222427
123.025009	163.102615
129.066223	191.372803
130.062408	122.615799
130.08696	190.16272
132.082718	123.220963
135.025574	21.328989
135.043518	2663.38208
135.080078	1595.442627
135.089035	100.976921
149.041473	1774.994629
153.066315	86.311722
157.096893	2226.835938
158.059631	234.265854
158.081879	652.274475
160.043198	156.27179
160.077423	322.368988
163.075165	4244.145508
163.087128	92.639755
163.094864	114.243584
164.108292	37.034618
166.068146	10143.78125
166.080902	40.428967
166.089371	19.782454
166.098663	20.386501
167.085281	68.657677
168.065491	343.907623
175.0867	147.504501
178.078552	78.03614
178.085892	148.327255
179.08609	2922.240723
180.10199	1795.605957
181.07309	18.482281
183.112976	106.715523
188.0383	59.491261
188.070602	53.76313
192.047928	122.924278
192.099625	105.537102
193.101685	138.902344
194.065567	113.592773
195.069214	49.166275
196.111481	716.265076
196.118881	54.116039
197.095978	568.150269
204.101532	60.685822
207.116837	109.807442
209.091812	56.696716
211.061157	81.989128
224.10434	27.606188
225.091156	198.511505
225.126526	71.828575
226.087433	21.325521
227.090576	143.82309
227.102325	137.830002
228.082352	43.195339
232.078018	24.44747
232.09494	156.368195
234.10997	50.468185
247.147003	52.219353
253.122543	752.112976
253.131256	94.311172
254.106369	72.803581
277.101532	185.390625
282.09433	2032.682861
282.103516	61.034962
299.122162	583.271484
305.133575	310.037689
310.089294	268.552887
317.162811	80.48497
323.103424	41.979191
333.12674	627.658081
351.126038	84.496353
351.138031	2832.325684
352.129547	75.916199
355.145477	51.845242
356.122314	47.873363
356.132477	495.142822
373.164642	43.339096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221717
PEPMASS=552.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221717
SCANS=10234
391.128967	43.888741
428.177582	14.636744
428.182648	22.196646
506.172577	40.029415
552.214844	743.587891
552.237793	35.095589
553.197571	18.96987
553.210815	32.035912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221718
PEPMASS=475.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221718
SCANS=10235
250.057327	56.117222
321.132141	120.170105
475.207275	380.372864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221719
PEPMASS=453.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221719
SCANS=10236
55.053581	88.994957
56.048912	77.194969
57.045612	132.454834
57.07029	156.954559
68.013412	141.746429
70.065437	133.455124
71.024132	231.382874
72.081062	198.02951
82.064774	136.923492
84.043686	47.954323
84.0812	465.096893
86.022873	214.557663
101.033928	70.238426
103.054024	83.702591
116.049538	1043.313843
118.064339	285.01709
127.086609	272.672974
128.050354	156.394623
130.064041	127.887337
145.075897	2538.889648
155.060883	88.082756
157.075928	1461.470215
170.073456	73.915359
171.056946	158.082611
172.087128	1261.539673
173.071335	1306.024048
188.082413	2477.975342
188.118103	13.168356
189.092178	64.524681
199.074326	167.493225
199.953918	16.861704
200.081848	11522.28418
200.100922	13.612995
200.109802	73.219955
201.020477	22.307653
228.077057	14168.364258
229.075729	197.211472
229.099426	85.945282
229.183105	11.894373
230.038315	26.126257
238.154999	194.613602
299.141388	41.171391
299.153381	192.814056
453.223145	38.974327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221720
PEPMASS=502.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYTOCHALASIN B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221720
SCANS=10237
180.632858	11.0
328.154419	204.27272
330.163727	104.0
407.117157	11.0
411.205841	92.0
484.254028	81.0
502.258057	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221721
PEPMASS=480.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYTOCHALASIN B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221721
SCANS=10238
55.01849	342.565918
55.054031	145.062149
67.054077	229.996445
77.037407	143.336136
79.053673	935.571838
81.033913	151.89357
81.069328	450.117981
82.029457	60.618057
83.049553	349.19223
85.065163	64.192017
91.05397	4221.67627
93.069534	495.144348
95.050468	126.21167
95.085701	387.979919
96.044449	207.718613
99.043564	154.487381
103.063164	77.638489
105.035004	118.303925
105.069672	1485.795532
105.08036	25.619057
107.047623	500.747345
107.085747	444.743927
108.079185	86.920944
109.101654	56.952114
110.055946	101.651184
111.043053	363.045197
115.053696	68.553467
117.070534	278.636536
119.085754	513.008972
120.080276	644.220337
121.064629	91.904564
123.081528	155.094269
128.050156	144.643585
129.069397	147.019089
131.085663	450.874542
133.063095	161.070969
133.100922	545.461853
135.080811	67.278725
136.075592	113.887665
141.069229	162.585373
143.085098	323.51355
145.100754	185.732635
147.078217	152.250793
147.116852	216.704376
155.088211	60.916161
156.081375	101.385445
157.100067	122.355682
159.079132	22.46493
159.116318	207.561859
161.095093	204.878891
161.12915	192.972458
165.093384	36.669224
167.08551	137.853378
169.099808	91.007706
171.114944	28.00412
172.0746	440.926605
172.112839	63.682087
174.091537	71.790024
175.074341	17.600315
175.111633	90.776634
181.101212	61.881447
184.075623	79.791107
185.131668	115.825439
186.092361	433.485535
187.111191	134.936646
189.123489	91.134537
196.126602	73.381622
198.092865	131.071716
200.106445	289.208649
205.098312	228.720459
209.095856	101.608803
209.136368	84.911102
211.145569	15.378648
213.16658	116.044144
214.122208	64.202377
221.128281	72.726357
224.104965	53.993488
224.150604	34.268028
236.10849	64.544395
237.109299	141.790146
238.124832	99.250626
240.139404	428.50769
251.130508	33.469315
252.139755	108.772423
263.176971	72.917503
264.140106	110.232018
270.14447	62.895809
270.152191	85.782684
274.119568	62.294739
276.143036	63.817741
278.154968	107.124352
279.172394	44.790867
282.1521	87.070015
318.185638	61.58115
320.203156	80.830643
336.195465	110.036736
342.186676	87.90168
370.252228	60.108967
378.214325	91.773125
388.267242	64.073982
426.240204	136.56102
434.267365	245.871078
444.253265	256.985077
463.26712	144.68602
480.272888	62.404362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221722
PEPMASS=389.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA 1297 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1
INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22)
INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221722
SCANS=10239
41.025284	37.876495
41.039089	58.173916
43.01775	54.457996
53.013252	36.690365
55.029678	84.097069
56.05027	26.864992
57.008244	65.965683
57.033302	1997.374878
57.041378	54.568508
58.960629	176.304199
66.033905	119.277885
67.04158	688.403931
67.048584	85.129707
68.038704	41.654156
69.993301	16.253973
71.024193	88.061935
74.060028	97.613831
78.034767	16.674294
79.041275	49.688732
82.016266	127.490898
83.027458	42.903816
84.03067	255.564163
84.044006	206.228394
85.003273	899.592834
90.033859	66.703056
93.044464	326.702545
94.039383	33.228527
95.02903	177.222412
97.037971	32.575108
107.035568	85.63356
107.046524	30.09413
110.039665	183.464569
112.013573	161.024796
112.038597	146.864151
112.061241	22.138075
113.015518	49.937382
113.022194	782.580078
121.039047	217.029572
123.035568	176.19043
126.029747	121.47715
130.024475	2518.928955
130.065231	77.709068
132.07872	45.659042
136.971771	61.348873
136.975082	207.10675
138.042572	26.652992
138.970612	67.408028
140.057571	19.757004
142.026245	62.828941
149.020721	81.444336
151.036407	73.255913
161.019302	10.989155
168.041122	534.716003
176.031769	283.88266
176.03566	20.190987
179.033417	10.484726
186.051071	393.744415
189.026733	54.205364
190.049713	30.892302
201.038773	31.161398
204.027512	296.489258
216.05835	72.299873
216.064178	167.136734
314.075256	92.754944
389.070557	88.854897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221723
PEPMASS=354.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACENOCOUMAROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221723
SCANS=10240
43.018082	406.298706
59.049965	37.650452
65.040657	118.475159
68.997261	385.199951
77.0383	487.496765
77.051849	33.852863
91.053886	612.546875
92.02552	99.972694
93.033287	344.877777
95.048309	368.123657
95.054276	36.257362
103.053345	150.233612
109.103294	29.892902
117.069092	44.49596
118.039871	101.322006
119.049973	155.027084
120.019386	157.112152
121.028221	5252.126953
121.03968	24.370514
121.149979	17.459492
127.053368	52.090862
129.033264	96.135735
131.049698	270.591461
134.070908	100.890312
144.057831	26.727736
145.064957	194.887161
146.036438	152.828018
146.081207	35.269756
150.05481	109.346207
153.070862	11.533474
154.077087	216.719788
162.067688	54.405556
163.038818	7368.161133
164.037949	67.437752
165.068863	363.093781
166.073853	17.791792
170.07428	42.954327
175.061554	92.352394
176.035843	110.721786
182.074539	47.186619
192.06662	972.770325
205.063858	46.985374
221.059769	257.975952
228.066757	292.251648
238.060593	138.766724
249.054504	1032.844604
249.075729	54.145996
251.056732	26.183113
265.048523	86.121834
265.054535	91.134377
266.056641	214.147064
268.058228	28.126045
279.053345	1106.656372
279.074585	12.902987
280.059357	20.030844
296.055664	6747.311035
297.068512	26.616314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221724
PEPMASS=375.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1029692-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1
INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)
INCHIAUX=IHIWYQYVBNODSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221724
SCANS=10241
39.023006	35.198978
41.038708	57.890404
65.038368	1036.06958
65.044426	71.373558
78.033798	57.35873
80.049072	1139.006836
92.049194	7643.461426
92.055176	87.285011
93.056984	10527.197266
93.070427	16.107624
94.05854	103.890747
104.049118	91.48822
106.064682	257.509155
110.059479	1102.94458
117.056778	260.561859
121.075439	66.266891
129.055527	54.248417
130.064758	241.855942
135.092422	75.574966
154.052094	41.02018
155.059692	938.313904
168.068405	150.903305
169.075455	370.630341
179.060394	895.798096
180.032288	65.520996
180.0681	4168.547363
180.077789	155.534775
193.076889	451.456879
195.084396	25.078533
196.08757	347.174713
197.089478	61.729568
197.095001	1894.105347
207.08992	49.551922
222.11377	76.257889
229.075867	109.777931
231.079544	146.22821
239.14183	37.412361
241.085342	182.057297
244.088547	279.358032
245.109085	53.894562
246.102219	5886.23877
247.12114	78.654633
257.094604	442.108826
271.109833	56.61668
272.060181	25.941761
272.118195	18700.451172
273.339203	11.878484
288.148132	105.200447
288.156372	117.688705
289.144592	2680.667969
289.157013	37.806606
290.143646	107.605568
315.125885	80.50219
333.134735	392.56778
335.134735	73.080536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221725
PEPMASS=322.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acronine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1
INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221725
SCANS=10242
41.038494	65.643661
51.021881	15.98872
53.038013	35.322926
55.017513	19.228458
65.038361	26.643206
67.054161	63.042702
68.996475	48.537441
69.070778	182.922546
69.259163	20.32826
77.03894	38.664803
78.045883	44.761482
79.054543	117.936317
81.069733	138.724442
91.053619	149.469345
103.053513	57.798969
104.048119	18.673208
105.032036	49.016266
106.064453	425.402435
107.084122	13.073617
116.04892	143.301407
119.049232	16.425814
128.063263	42.458702
134.060059	365.990143
145.050278	49.516033
154.063705	82.688316
155.069931	49.48262
174.071716	46.187725
183.067841	303.19165
187.076813	34.384544
197.083298	44.370419
208.075989	41.675117
210.051758	27.76792
210.056976	26.795494
211.063171	492.726166
217.087784	21.481367
226.085114	26.259089
227.05481	71.344536
234.054504	81.100876
235.057755	24.58769
236.103653	24.703783
236.111923	48.903439
237.076324	37.222946
239.05751	505.34726
246.093277	45.608978
247.09761	56.943871
249.076324	70.973289
250.085892	91.435516
251.057327	38.871132
252.065186	464.701721
254.074188	95.48925
254.081543	160.287659
260.109528	43.04509
261.115387	54.787914
262.086334	30.449093
262.121094	69.544785
264.063141	48.217876
264.066925	16.965569
264.101166	310.412415
266.081635	280.299866
274.088348	24.465086
275.098145	26.703133
277.064423	106.199402
277.073242	322.7164
278.118896	124.218185
279.123901	211.488739
289.105103	56.692612
289.110626	328.85199
290.115936	586.741638
290.119354	47.879971
292.084351	51.973721
292.096466	12136.530273
292.110168	81.460327
293.091461	32.097218
293.205505	19.881248
294.093933	28.514532
294.100739	54.597874
304.133911	654.065308
306.104492	16.806547
306.111328	287.625763
306.118744	54.06097
307.120697	2189.339355
322.057892	21.381105
322.119293	45.539658
322.143372	18889.658203
322.160706	51.057262
322.166443	47.751625
322.20166	21.484684
323.13266	13.511492
323.159576	24.793423
323.169373	30.481642
323.323792	24.582779
323.476013	30.098078
323.650238	12.67621
323.73996	11.682971
324.139984	46.808811
324.155823	47.46426
324.316772	23.418793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221726
PEPMASS=344.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acronine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1
INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221726
SCANS=10243
301.097626	10.625722
314.075836	39.427933
314.081116	29.075449
329.100128	12.482087
344.128174	31.331764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221727
PEPMASS=626.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3
INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221727
SCANS=10244
73.027763	87.664673
89.059052	75.640732
168.994568	175.071823
174.05307	92.155724
183.105087	169.281403
210.022339	1805.017334
235.128342	102.802383
254.079956	173.682571
255.073868	204.012024
283.07132	3862.787354
301.080536	1356.424561
399.154633	7153.818359
493.095825	229.784424
508.324463	34.826382
510.096222	8343.666016
511.129272	103.041893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221728
PEPMASS=648.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
INCHI=InChI=1S/C30H31N3O10S/c1-18-25(29(35)42-15-13-32-28(34)23-11-3-4-12-24(23)44(32,39)40)27(20-8-7-9-21(16-20)33(37)38)26(19(2)31-18)30(36)43-17-22-10-5-6-14-41-22/h3-4,7-9,11-12,16,22,27,31H,5-6,10,13-15,17H2,1-2H3
INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221728
SCANS=10245
73.029106	107.109528
210.021606	458.421692
323.062073	90.589569
510.095642	725.891541
550.089966	184.889297
648.163269	7367.103027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221729
PEPMASS=455.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Octimibate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
INCHI=InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
INCHIAUX=JJNUVQIGQRFZAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221729
SCANS=10246
39.023033	194.562668
43.018219	539.425476
45.033028	260.399078
51.022827	177.495148
53.038013	103.159149
55.017727	762.189453
55.05415	9749.351562
55.063564	163.209305
59.049374	248.378967
67.054718	487.268036
69.033165	231.599533
69.069885	872.007324
71.048904	104.537323
77.0383	6260.892578
77.048378	138.468826
79.054085	1281.910278
81.069954	1181.649536
83.049049	650.622375
83.085594	2458.630859
87.043213	159.875595
90.046791	138.064484
91.054474	1874.915161
92.048775	351.651428
93.052528	124.05442
95.048401	514.667725
97.101845	1540.133423
101.096291	150.943405
103.053215	66.250824
104.049446	1866.780029
105.01432	181.762177
105.033279	50775.988281
105.045174	726.500427
105.330772	56.455898
105.784721	24.972273
105.845047	53.629219
107.084892	434.76178
115.053154	147.177094
116.04969	2780.265625
125.097672	184.539398
129.062973	85.91172
131.060135	86.070747
132.044876	1073.608154
134.0616	199.314117
141.070541	96.609451
151.053741	285.116455
152.061874	3212.527832
158.044754	73.726433
165.069321	5532.961426
166.764786	81.441689
167.065063	89.45977
167.085403	23278.892578
167.101059	441.655762
167.770233	43.764771
169.069641	98.405472
177.070465	892.241455
178.077484	1669.653564
179.061569	104.215332
180.082489	1733.714722
182.097473	960.47467
190.064636	461.7742
192.067688	107.820892
192.080795	2231.742676
193.041885	46.597801
193.06163	87.437614
193.088547	12767.835938
193.104156	140.400772
194.096848	16691.712891
194.11232	90.786079
195.07222	30.16297
195.081024	122.235291
205.074829	164.993317
206.084915	770.165955
207.091858	3571.41748
207.107758	130.694626
208.075272	669.895203
210.092499	219.757141
217.076584	933.913208
221.084763	110.24173
234.078796	195.601395
235.08728	2724.117676
253.102188	139.672729
269.120819	132.869858
270.128235	4335.411621
271.143372	143.107773
285.133026	154.278839
286.141205	72.794868
312.126678	1601.049194
312.883545	25.817562
312.929352	27.403477
312.971893	100.702042
313.003143	97.087944
313.133545	209525.625
313.154663	14597.749023
313.283844	77.945503
313.297607	50.649277
313.374207	33.864395
313.409332	40.471611
313.64679	384.981232
314.009827	40.634571
314.05838	43.736012
314.075073	19.152832
314.112579	69.923492
314.304779	40.235893
314.388306	33.226067
314.448578	70.053764
314.492859	18.572931
314.539032	52.235107
314.736481	37.201553
314.800598	33.893154
314.854919	28.708111
315.004364	43.908562
315.620392	27.094221
316.206604	18.552847
316.25238	27.454556
409.228455	335.494598
410.233459	106.904572
455.234344	416.405945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221730
PEPMASS=280.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Axomadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CC(O)CCC2CN(C)C)c1
INCHI=InChI=1S/C16H25NO3/c1-17(2)11-13-7-8-14(18)10-16(13,19)12-5-4-6-15(9-12)20-3/h4-6,9,13-14,18-19H,7-8,10-11H2,1-3H3
INCHIAUX=LQJLLAOISDVBJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221730
SCANS=10247
26.873461	48.847515
42.033974	1068.894775
42.039665	90.344917
43.041561	659.862305
56.04966	420.465088
58.030285	84.175301
58.045341	70.53054
58.057789	82.56591
58.065376	61857.265625
58.074673	773.094482
58.188393	35.124119
58.286362	110.952614
58.290775	102.453621
58.393528	41.130608
58.404331	27.857533
58.661243	20.474419
58.943527	21.217552
59.060322	75.124313
59.281292	25.800589
65.038345	70.734818
77.04052	126.142876
79.054138	258.603699
84.079948	94.3433
91.055618	120.252312
107.049927	113.755699
120.056747	58.34827
121.063263	102.882355
262.180695	69.632607
280.190613	237.121689
281.194	47.054012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221731
PEPMASS=285.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIOPINAC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)C(=O)c1ccccc1CS2
INCHI=InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
INCHIAUX=KLIVRBFRQSOGQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221731
SCANS=10248
65.039207	90.90593
77.038872	118.725533
89.02755	22.387592
90.045982	501.175812
118.040848	247.171082
178.074829	81.754189
193.065323	68.62989
194.075104	239.873047
206.072144	227.132263
211.059372	70.890312
239.051025	644.199341
252.078094	248.798035
252.0979	39.238358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221732
PEPMASS=312.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milacainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CCCc2cnccc2)C(=O)C(C)N)c(C)ccc1
INCHI=InChI=1S/C19H25N3O/c1-14-7-4-8-15(2)18(14)22(19(23)16(3)20)12-6-10-17-9-5-11-21-13-17/h4-5,7-9,11,13,16H,6,10,12,20H2,1-3H3
INCHIAUX=YYGZCHLVUTUNGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221732
SCANS=10249
21.451857	90.0
25.113169	11.0
30.130823	153.0
31.177755	105.0
39.022587	105.0
39.731197	20.0
40.85976	98.0
44.04995	5374.0
44.377934	55.0
44.679771	11.0
46.781532	29.0
53.087864	11.0
55.018459	78.0
57.106907	11.0
58.737282	21.0
63.336636	141.0
64.369514	11.0
64.813835	11.0
65.039108	241.0
65.639595	26.0
67.053192	96.0
68.355835	11.0
71.231834	11.0
76.528282	11.0
78.034615	123.0
80.423714	112.0
82.072975	107.0
91.056641	245.0
92.049011	3373.0
93.039803	109.0
93.047371	122.0
94.065079	13653.0
94.573128	37.0
94.591461	24.0
95.309227	25.0
96.51976	46.0
100.096603	90.0
101.515808	11.0
103.058182	115.0
104.283127	156.0
105.070122	316.0
106.007942	96.0
106.064735	1121.870239
106.928436	12.0
106.998283	91.0
107.698006	43.0
114.75843	11.0
115.277222	11.0
118.064453	96.0
118.626579	108.0
119.301521	14.0
120.080833	1743.514771
120.088554	496.265442
120.109161	80.0
121.088623	3295.618896
121.102661	14.0
122.089844	25.0
122.180099	20.0
129.076614	101.0
131.327515	11.0
132.086349	90.0
137.326874	11.0
144.08168	93.0
144.349503	11.0
146.062286	96.0
148.113342	621.543701
160.074478	109.0
160.114227	75.0
175.100479	95.0
182.836395	11.0
194.764694	11.0
240.910416	60.0
241.159897	185.0
241.169449	6730.0
241.182938	283.0
242.157715	67.0
242.181717	113.467857
242.407074	30.0
243.148575	49.0
243.170609	11.0
243.23674	32.0
243.293091	13.0
249.654541	32.0
253.675903	11.0
261.286682	11.0
269.162476	506.0
279.171143	85.0
280.15448	211.0
287.471954	11.0
295.179932	830.421265
295.197784	191.0
296.088959	14.0
306.249786	11.0
312.201508	59.0
313.237488	11.0
323.075928	11.0
328.063568	11.0
343.360504	11.0
351.805145	11.0
358.173248	11.0
371.165497	11.0
391.628448	11.0
443.360443	11.0
445.174561	11.0
506.750458	11.0
523.863342	11.0
548.637329	11.0
599.33313	20.0
609.449463	11.0
617.978149	11.0
618.759277	11.0
621.262146	11.0
622.139343	11.0
639.25708	11.0
792.998779	20.0
906.11853	20.0
1022.152832	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221733
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221733
SCANS=10250
29.81241	22.733242
30.501184	23.67355
31.770691	20.079151
49.007782	49.378258
51.023266	274.166351
57.070766	25.919662
72.08078	26.603991
77.03878	3967.650635
77.045967	53.506683
79.054222	2623.269287
79.059959	33.505669
85.040688	263.824463
93.034126	42.318657
95.048866	238.027298
105.033417	1854.668579
105.044022	145.966766
107.056198	12.629953
117.069511	100.985298
121.013695	56.701817
127.051758	43.039146
128.06189	918.369446
134.92308	20.945179
134.980545	44.395123
135.008011	67.506927
135.014313	28.113682
135.044022	49347.433594
135.057129	235.6492
135.130371	11.585034
135.24028	21.629269
135.390167	24.98617
135.710938	16.452724
135.791733	12.478338
135.79982	21.679186
135.815231	14.473789
136.00209	22.043074
136.033737	24.035961
136.064178	28.29723
136.245758	21.732731
136.299194	20.374084
136.603607	14.940025
143.07048	42.856369
144.082458	34.311424
147.025497	103.995415
150.05513	211.630417
155.071869	220.567596
156.077515	43.716206
159.045609	28.250038
161.041672	3245.106934
161.053421	62.096622
163.037506	87.573471
163.282486	20.395941
171.02626	438.331329
173.028122	206.226593
173.045334	86.441887
186.037994	364.408142
188.039886	59.248199
188.053024	6162.559082
188.080109	37.258179
189.202957	21.301785
190.049881	120.971764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221734
PEPMASS=342.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130477-52-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1
INCHI=InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3
INCHIAUX=YKYOQIXTECBVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221734
SCANS=10251
41.038933	49.563602
53.038963	46.975552
56.013706	30.752441
65.038353	76.902344
67.053947	38.375011
68.049454	1453.716553
68.053886	81.135246
69.034042	59.131485
76.030739	81.705849
77.038071	279.155853
79.041199	42.040443
79.055511	43.683636
80.049171	176.968979
89.039696	191.171783
90.033607	55.443928
92.048576	178.882004
93.975739	39.23122
94.02874	369.106812
102.033928	101.649071
103.035858	41.922901
104.049202	106.214836
104.061836	67.383064
107.047859	118.170937
108.043335	50.844086
114.034851	46.22884
116.049248	193.292847
117.019096	115.406982
120.04454	147.608032
122.059341	90.445328
125.059616	39.147938
130.040451	95.155998
130.064926	245.348434
132.044342	222.252258
132.056625	90.479179
133.06517	55.345715
134.059921	231.568146
135.043854	354.495697
135.054749	83.547783
141.044662	74.843147
142.053421	30.451067
144.04454	735.076477
145.038452	39.711075
146.057739	213.270706
146.060593	314.542542
156.031479	64.367188
156.066147	70.524277
157.051254	42.716213
157.074799	49.887421
158.046555	213.539154
158.060333	190.116348
160.038483	1661.032104
170.084351	182.656067
171.053848	218.886307
171.0681	59.28233
172.03923	423.110321
174.054443	401.476471
180.069473	112.995872
182.080734	40.534344
184.027603	69.231812
185.011932	43.931534
186.043076	429.727997
196.075912	137.604843
196.087952	65.165413
197.09523	82.13781
198.078934	292.915649
199.051636	233.303116
200.034836	298.957397
200.070831	57.643578
201.06604	822.040833
207.083176	107.808662
208.064545	347.411987
208.086685	40.413219
212.023911	106.487289
212.070999	63.708939
212.095749	51.15958
213.103867	49.437115
214.088043	53.42297
217.099106	148.777191
223.085678	123.536835
224.056702	31.488083
224.069	40.80608
225.091949	189.685043
226.064468	114.416031
226.074127	40.96677
227.04454	2188.116699
229.048264	45.110996
229.060684	2392.425293
230.068604	31.313301
235.07309	62.895603
236.057541	181.997559
238.076614	65.070084
239.077637	72.742905
240.082291	41.31472
240.095123	73.537125
240.11171	70.671791
241.064331	80.834053
241.097305	832.090942
242.063034	34.556564
245.054626	352.371155
246.066925	133.662979
250.097107	506.184967
251.074432	69.717461
251.081436	1094.657715
252.092331	69.92157
253.060425	267.836945
253.085114	330.326965
253.098297	53.90897
254.094971	108.401344
263.06427	48.651104
266.093842	92.319923
267.076233	117.316956
268.068634	80.630394
268.080811	33.184254
268.10791	6550.504883
268.118713	42.291752
269.093079	338.011658
278.09198	11635.816406
278.115234	41.219143
279.068909	49.915131
279.076691	69.780983
279.113434	38.18248
280.075684	74.514969
280.089325	71.634705
296.102448	24359.326172
296.12323	98.072098
297.116791	66.757225
298.112823	144.440155
314.113251	1030.421753
314.1297	70.006958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221735
PEPMASS=364.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=130477-52-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c2C3CCCN3C(=O)c3c(ccc(OC)c3)-n2cn1
INCHI=InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3
INCHIAUX=YKYOQIXTECBVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221735
SCANS=10252
20.006899	20.0
27.87044	20.0
37.664001	20.0
90.585327	20.0
95.085487	84.0
102.766609	12.0
113.643967	11.0
117.384514	11.0
118.400887	11.0
122.851135	11.0
124.247726	11.0
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132.330154	11.0
134.084839	11.0
135.404785	11.0
141.570267	11.0
141.742233	20.0
142.367462	11.0
143.716171	11.0
149.320404	11.0
155.172653	11.0
156.191666	11.0
179.050507	11.0
179.614182	11.0
179.706802	11.0
181.632111	11.0
183.482574	11.0
190.30159	11.0
192.578979	11.0
196.363647	11.0
198.084076	11.0
216.754089	11.0
216.994629	11.0
218.134415	11.0
225.714798	11.0
227.710709	20.0
228.659698	11.0
245.616089	11.0
255.339615	11.0
266.276062	11.0
271.747437	11.0
273.344666	11.0
274.477966	20.0
277.640717	20.0
280.695251	11.0
292.110718	75.0
303.507416	11.0
322.432587	11.0
323.878174	11.0
330.811646	11.0
334.478241	11.0
338.95108	11.0
339.830688	11.0
342.104401	11.0
347.692993	11.0
348.009338	11.0
358.529999	11.0
360.400055	11.0
360.925018	11.0
363.555542	11.0
367.025635	11.0
372.631439	11.0
376.583221	11.0
381.00943	11.0
383.429047	11.0
383.539764	21.0
385.868652	11.0
393.969269	11.0
395.079834	20.0
411.034027	11.0
412.742523	11.0
418.223297	11.0
421.918701	11.0
423.287689	11.0
425.941498	11.0
445.71817	20.0
448.6409	20.0
460.764282	20.0
463.600555	20.0
475.909363	20.0
488.907196	20.0
516.784119	20.0
517.584229	20.0
553.9328	20.0
563.287292	20.0
583.398987	20.0
583.717712	20.0
651.49823	20.0
654.259216	20.0
683.273865	20.0
718.497864	21.0
754.848816	20.0
756.610413	20.0
834.773376	20.0
979.287537	20.0
1003.897034	20.0
1078.608643	21.0
1138.700806	20.0
1157.026855	20.0
1165.547607	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221736
PEPMASS=502.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fexofenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
INCHIAUX=RWTNPBWLLIMQHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221736
SCANS=10253
44.049938	94.434692
45.034237	76.101723
53.037975	67.768547
55.054447	222.759094
56.049652	153.678375
59.048962	1077.474365
68.049217	234.339401
69.032738	61.748901
70.066109	154.673859
71.050377	106.543213
79.054199	50.359802
80.049393	249.871414
81.070709	55.743313
82.065178	942.707458
82.07724	25.638233
84.080978	134.166122
87.044205	1127.795532
88.741226	29.15473
91.054329	3612.747803
95.074097	63.79364
96.081169	682.572144
98.096588	367.47052
103.054192	156.758591
105.03318	111.146446
105.06971	543.003723
107.05056	466.642303
108.080437	211.315887
110.094872	143.716461
111.104027	178.188812
115.054367	402.272797
117.069717	650.486694
119.084938	60.161465
120.082291	82.281342
121.089188	47.184967
122.094955	198.838165
124.112328	314.010864
127.055382	68.761612
128.062286	527.924133
129.069946	2870.67041
129.08374	35.810722
130.064545	24.780947
131.013763	13.742347
131.085403	6019.280762
131.092514	219.243317
131.099869	74.241837
131.421585	16.909159
132.079071	189.483231
132.098984	44.963188
133.099716	209.351059
135.103333	95.936951
141.068222	168.127167
142.080017	75.177017
143.085327	1795.03833
145.101044	379.14151
147.080078	56.764748
155.08519	158.839157
156.094116	298.832581
158.096191	64.629601
159.119156	97.078674
167.085464	228.987076
168.093826	15.18236
169.10025	60.094204
170.096817	75.874313
171.117081	8798.126953
171.128738	72.271149
172.077545	26.425945
172.11261	80.242424
173.133499	117.807487
177.09259	251.678299
181.10376	57.000515
184.110703	18.611704
188.119843	57.302326
189.113968	27.826691
189.128082	213.527634
191.071487	313.553925
192.091782	32.948063
199.112823	114.399971
205.101822	60.723629
215.086426	73.973045
217.123917	203.402725
219.118408	32.981106
230.107346	15.310984
230.152496	54.877197
231.11821	13.028072
233.117432	984.411682
246.147308	257.927948
248.14888	25.194921
250.153442	94.484123
250.160141	470.082062
253.179947	55.396751
260.162018	198.936722
262.159088	1134.068359
272.164642	138.039978
276.159668	95.032295
276.17627	48.557205
280.168457	75.669205
289.177063	89.166969
298.180664	201.914124
319.483765	11.764463
379.235657	30.398319
380.229279	24.690704
451.252777	25.060404
454.276794	20.256084
466.074707	25.17794
466.245758	118.798561
466.273682	17981.042969
466.296722	97.887978
466.304169	82.869438
466.324493	11.895887
467.146576	24.965336
467.180359	15.513295
467.228058	41.628365
467.755951	19.596012
468.16687	12.16817
468.436035	26.210268
468.632538	15.348506
468.668579	23.200642
468.897766	16.330872
468.974548	14.150543
469.867737	27.444124
472.158783	22.108995
476.428467	13.4423
484.284882	7196.134766
484.306976	51.32785
484.331787	17.088568
485.266388	31.99345
486.368408	26.683262
502.295593	3060.031738
502.317352	25.069815
502.401337	37.093956
503.317322	35.607735
504.296875	50.241711
800.389954	21.083017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221737
PEPMASS=505.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-733 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(F)c(Nc2c(F)cc(I)cc2)c2c1ncn(CC(O)CO)c2=O
INCHI=InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3
INCHIAUX=RCLQNICOARASSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221737
SCANS=10254
22.69659	11.0
27.655277	11.0
36.356949	11.0
46.911602	20.0
52.809006	20.0
57.03334	99.0
80.807274	11.0
84.681557	20.0
95.083954	127.0
105.091431	11.0
105.775208	11.0
114.321388	11.0
126.110374	11.0
136.65773	11.0
136.687119	20.0
141.077347	11.0
147.148132	11.0
147.979965	11.0
153.175705	11.0
156.419434	11.0
161.640198	11.0
162.528015	11.0
164.029205	11.0
164.302887	11.0
164.431763	11.0
171.613968	11.0
173.371445	11.0
174.224518	11.0
183.150833	11.0
189.505096	11.0
202.780106	11.0
203.12915	11.0
206.726456	20.0
207.449707	11.0
211.834	11.0
215.673279	20.0
218.858734	11.0
222.039459	11.0
225.667603	11.0
226.801529	20.0
229.69635	11.0
230.849869	11.0
235.753235	11.0
248.049042	116.0
251.987686	11.0
259.381012	20.0
262.465973	11.0
284.772766	11.0
285.064392	147.0
293.23114	11.0
296.240295	11.0
297.170929	20.0
304.074066	111.0
318.900116	11.0
320.731415	11.0
321.328003	11.0
321.395569	11.0
332.241486	11.0
332.905975	11.0
336.031128	11.0
344.968872	11.0
345.202271	11.0
355.171448	20.0
366.159546	11.0
367.398804	11.0
384.376862	11.0
388.476929	11.0
399.889465	11.0
407.107758	11.0
415.171112	11.0
419.727814	11.0
420.977203	20.0
426.330566	11.0
430.964233	67.0
430.980713	531.0
433.592896	11.0
438.071808	11.0
441.642426	20.0
447.018921	11.0
447.284607	11.0
450.905853	11.0
476.594849	20.0
505.017334	1236.0
505.03714	59.0
509.859436	14.0
526.624146	20.0
539.070251	20.0
559.565796	20.0
567.889038	21.0
606.753784	21.0
676.002014	20.0
695.330933	20.0
820.081543	20.0
822.620178	20.0
846.302673	20.0
850.199951	20.0
939.669128	20.0
1059.362305	20.0
1063.517334	12.0
1210.520996	20.0
1220.552734	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221738
PEPMASS=454.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VA-111913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2
INCHI=InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31)
INCHIAUX=VOEZSPDOPDPGSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221738
SCANS=10255
38.015675	14.302075
39.023228	181.016281
41.038944	380.860962
69.033684	6230.173828
69.0439	100.814369
77.038681	127.254463
97.044975	152.176178
105.033577	3586.533691
105.041656	88.870735
105.046356	15.398716
107.029228	302.359955
109.044586	6629.4375
109.054688	74.771431
116.048141	52.699306
123.023407	351.197754
123.032951	52.856407
124.056053	559.551208
128.063293	71.7808
129.069504	91.926849
132.044006	437.977753
133.028137	1074.06897
137.039612	264.141357
144.043594	41.497261
146.053192	83.45681
149.040085	150.875854
150.031754	53.940926
152.050781	2602.875977
157.010437	23.882528
162.012451	36.691319
164.050964	168.843109
167.075165	19.847923
172.075165	24.319092
198.0905	67.943092
199.098145	190.079193
200.070709	1902.592773
204.0345	44.044788
205.035629	83.363899
218.04747	144.67131
219.624832	23.955107
220.042328	35.756279
220.077057	17256.480469
220.094818	94.293411
221.403351	30.644075
222.13475	10.75098
232.050797	585.713806
233.058594	947.434387
234.049545	117.345436
234.074554	21.353445
246.065491	26.744368
298.065704	17.795343
318.126495	32.432617
326.061615	178.615616
337.058563	31.94523
341.09021	85.096535
341.097046	710.11554
342.089691	91.277634
343.094849	170.061508
351.079132	588.422302
369.090698	889.196106
382.113464	42.500111
386.119049	501.823547
388.114807	178.167801
436.126678	13.056891
436.137726	281.983276
438.127045	32.463966
452.559479	10.92005
454.143219	772.401855
455.156128	32.694214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221739
PEPMASS=476.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VA-111913 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncc2c1Nc1c(ccc(Cl)c1)N(C(=O)c1cc(F)c(CNC(=O)C3CC3)cc1)C2
INCHI=InChI=1S/C23H21ClFN5O2/c1-29-21-16(11-27-29)12-30(20-7-6-17(24)9-19(20)28-21)23(32)14-4-5-15(18(25)8-14)10-26-22(31)13-2-3-13/h4-9,11,13,28H,2-3,10,12H2,1H3,(H,26,31)
INCHIAUX=VOEZSPDOPDPGSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221739
SCANS=10256
84.080681	34.543816
196.036865	26.636408
475.325165	115.361595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221740
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221740
SCANS=10257
53.157341	14.020701
91.057007	12.096886
142.400391	12.172635
147.054794	15.562369
152.06012	13.653251
221.073242	120.300613
231.056946	21.134058
306.11084	302.858124
306.116638	12.088906
352.117554	20.869978
458.176666	14.563949
477.141205	22.704863
486.200836	22.924952
514.182922	12.142365
532.187073	1388.117188
532.205078	43.520618
533.192993	120.675156
534.152832	11.615452
534.17926	21.146658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221741
PEPMASS=510.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221741
SCANS=10258
33.319176	10.311901
39.934086	20.287722
55.017841	11.400835
68.049736	20.534702
69.0504	12.481494
70.064194	30.272589
77.038399	142.740753
79.054192	376.519958
79.066177	20.856581
84.081367	132.742584
87.026009	31.989012
89.040901	23.386436
91.054466	60.421604
101.042244	36.108551
104.051659	13.685645
105.070023	23.938507
107.049568	1001.837769
107.054527	12.397979
107.059235	29.110786
107.542633	16.161163
115.054115	120.692787
116.052979	645.387756
116.060471	25.747082
117.06752	26.632204
120.080711	67.310745
123.042534	30.863592
125.060333	67.153305
132.0811	176.55806
133.065491	72.267746
134.217819	10.711501
135.027252	27.715704
135.044052	12367.476562
135.055817	260.128998
135.115326	11.189152
135.631104	18.225206
152.072235	17.214996
161.057632	23.035526
165.102921	28.883904
199.089172	59.333012
200.095139	10.57771
237.104065	20.448736
276.10083	18.829575
284.119232	27.920536
284.128021	795.518799
285.127747	19.107367
304.10083	31.227329
312.114227	15.157123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221742
PEPMASS=443.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Verdinexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1ccccn1
INCHI=InChI=1S/C18H12F6N6O/c19-17(20,21)12-7-11(8-13(9-12)18(22,23)24)16-26-10-30(29-16)6-4-15(31)28-27-14-3-1-2-5-25-14/h1-10H,(H,25,27)(H,28,31)
INCHIAUX=OPAKEJZFFCECPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221742
SCANS=10259
21.544752	18.782022
38.00473	75.808739
40.018818	2530.275146
40.024471	44.489151
53.002472	5724.393555
53.008545	111.197319
53.037521	54.514153
53.512703	14.129058
53.981316	12.063744
56.049076	72.460915
66.033958	125.115898
67.041061	75.306557
68.013283	5386.205078
68.02256	30.848925
78.033981	281.630249
80.049225	35.515816
83.060417	206.781326
93.044479	3073.03125
95.024521	727.444885
106.066544	42.613663
107.059998	200.187271
110.071167	5583.291504
119.060669	202.533493
120.055794	128.668381
132.054642	45.406277
134.070923	135.885559
144.056808	75.710495
159.06514	45.423256
162.065735	364.940369
186.078629	209.415375
240.024582	221.826523
282.046753	1384.341675
307.030334	1698.28479
307.05838	25.58452
333.906281	35.320057
334.028259	82.383171
334.041199	25466.970703
334.060303	76.634941
334.064148	51.491734
334.756134	18.247126
335.033844	168.29071
335.051453	18.274372
335.058716	16.007872
335.075287	14.252216
335.255463	28.621538
335.465454	22.43041
335.68573	23.105682
336.13028	29.13612
345.260651	11.133691
387.213226	53.803329
405.074799	61.575706
405.091522	98.138115
425.098053	212.265503
443.103882	278.491669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221743
PEPMASS=530.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221743
SCANS=10260
41.040852	99.788612
44.04995	209.814575
44.972961	25.690767
54.714149	28.573265
56.049755	209.093338
58.538391	46.031376
58.995533	155.009155
61.089745	33.731121
64.800522	62.636116
65.039032	195.592819
74.005814	298.518311
74.01162	63.763489
74.974861	31.683125
75.008888	92.044693
79.05397	251.243347
80.947632	24.904558
83.060837	916.11731
83.717987	41.13525
84.044647	8725.808594
84.055763	24.804451
86.988838	82.181503
88.021095	132.966476
90.931236	65.751686
91.016121	56.431309
91.028381	39.88707
91.036911	67.727242
91.04126	61.449993
91.054298	69476.90625
91.065826	981.108459
91.331322	120.380577
91.337288	93.994041
91.54248	20.792467
91.554588	27.796112
91.623032	31.437168
91.810715	35.076385
91.932121	21.008558
102.05455	30.661543
104.014198	59.76112
104.051285	75.831497
106.065437	2409.990234
107.048973	1933.190186
115.053604	841.046265
119.048836	153.525421
120.087494	53.773235
123.027069	159.089233
129.065674	56.723076
130.064667	104.493622
130.085327	277.333221
132.080109	165.96315
135.027298	71.441925
135.044281	2817.52124
135.059631	86.290764
135.080582	1298.154785
146.058487	51.868599
149.04213	1652.406006
151.479065	30.21809
157.096878	1835.438965
158.059387	71.904045
158.080765	1157.754883
159.067581	85.895798
160.043579	119.258247
160.075485	64.957329
163.075211	4323.24707
166.068741	11332.976562
166.855438	22.118214
175.087646	264.711609
178.079666	70.669426
178.086761	169.472427
179.086212	2652.20752
179.102051	50.623665
180.102158	2101.108154
188.037415	220.759109
188.068237	55.793514
188.078018	45.609253
192.045654	174.668793
192.09967	78.830528
193.102585	180.552994
194.063675	284.296753
194.071899	30.355085
194.1035	73.574669
195.046051	21.739477
196.059677	36.8423
196.112762	940.981812
197.097855	258.789276
207.118546	70.556343
209.093887	70.275314
211.049377	27.981857
211.05751	66.732742
224.108475	32.891792
225.091919	392.716705
225.127792	101.448395
225.347778	25.162998
227.091385	101.800507
227.102127	83.016861
232.096909	165.542542
234.112473	112.143105
246.111267	77.629456
253.11586	26.553284
253.123184	789.407349
277.097565	128.572083
282.09491	1784.61084
284.087585	57.782665
299.113708	95.389992
299.122864	377.819763
299.133514	75.174179
305.13205	237.621964
310.083038	91.815392
310.090759	265.687347
323.106964	124.604782
323.142578	46.018185
333.127289	519.178467
351.137421	2525.501465
352.136536	132.642715
353.13504	129.799637
356.131958	568.05603
357.123779	50.291553
373.159668	95.73114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221744
PEPMASS=552.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ezatiostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1
INCHI=InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)
INCHIAUX=GWEJFLVSOGNLSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221744
SCANS=10261
249.084091	21.704086
345.127838	31.299812
391.128204	37.657047
552.214355	1005.774597
553.211731	108.070786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221745
PEPMASS=453.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221745
SCANS=10262
37.780712	24.337019
38.425728	41.837887
42.034237	92.51619
55.054581	64.834587
55.058075	66.907394
56.037571	85.196724
56.058224	26.725721
56.778976	31.626516
57.044628	331.537201
57.07003	508.261322
67.054398	184.206421
68.013008	75.000694
69.044487	108.360817
70.065117	198.732346
71.024551	174.420807
72.080864	86.205315
82.065414	115.279053
84.080894	533.414673
86.025642	18.168793
94.064194	73.727486
95.049576	78.285431
97.039436	55.375309
97.076042	40.850616
98.060333	255.966354
99.017967	66.096489
103.055656	115.461105
104.049492	244.90007
105.033134	49.624004
112.076042	151.319351
112.090012	13.315146
113.035332	59.241985
114.092522	14.653936
116.049248	1398.392578
118.065178	710.298645
125.07193	53.520496
127.087357	458.873383
128.048737	185.966232
130.064682	197.053162
133.074448	68.292412
140.068558	70.333298
144.067947	35.582466
145.075729	3868.248535
155.059906	35.500641
157.076523	2289.361572
157.08934	17.815187
158.073853	80.891472
168.040054	98.957977
170.070969	443.250458
171.053558	195.502045
172.086395	1198.632324
173.071198	1829.977051
173.101669	34.891109
188.082565	4005.335693
199.076675	76.717957
200.01265	10.842937
200.082184	21215.898438
200.100281	167.578491
201.162643	19.612608
201.699066	21.580826
224.101334	131.248764
228.077026	23690.181641
228.087402	52.621998
228.094833	118.455879
228.780807	11.639508
229.070312	145.932617
229.777283	22.362589
230.086884	48.669441
238.147675	75.784554
238.155945	174.189835
266.149811	83.385033
299.141968	47.343544
299.150726	518.226196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221746
PEPMASS=475.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221746
SCANS=10263
97.097115	18.103031
250.056763	66.78286
321.132202	211.347794
475.207306	214.370407
475.230072	19.289473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221747
PEPMASS=480.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CYTOCHALASIN B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O
INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
INCHIAUX=GBOGMAARMMDZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221747
SCANS=10264
48.3699	10.684177
59.858093	10.684177
79.053741	148.425262
91.053757	395.15448
93.06929	256.414001
95.085976	61.475925
131.084427	151.846786
143.086105	85.26329
145.097015	125.946213
159.11673	89.78862
183.07724	80.470291
501.278076	10.684177
764.2677	10.684177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221749
PEPMASS=411.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA 1297 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1
INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22)
INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221749
SCANS=10266
82.944641	43.317394
104.009109	33.684452
154.939194	15.044755
225.071808	31.34478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221750
PEPMASS=389.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA 1297 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(OC(F)(F)F)ccc1)OC1COc2nc([N+](=O)[O-])cn2C1
INCHI=InChI=1S/C14H11F3N4O6/c15-14(16,17)27-9-3-1-2-8(4-9)18-13(22)26-10-5-20-6-11(21(23)24)19-12(20)25-7-10/h1-4,6,10H,5,7H2,(H,18,22)
INCHIAUX=NZDYNTIKGPFZCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221750
SCANS=10267
41.026226	62.408813
53.013985	57.509274
55.028946	43.062553
56.914917	23.018673
57.008434	38.189026
57.033985	891.832214
57.041817	22.761862
66.03463	134.534348
67.042183	389.024292
68.037361	40.985413
69.045288	108.394211
74.060272	38.967503
79.030342	45.512848
80.947678	22.18173
82.946892	33.952858
84.031693	174.41124
84.044395	139.937103
85.003677	305.262329
93.045158	177.152908
95.027557	106.387749
96.996246	52.472805
98.050194	49.563557
110.039391	63.437935
112.014076	129.475006
112.066788	23.661955
113.021942	546.5448
122.042984	53.079517
123.033241	58.752186
130.02504	1310.714111
130.035065	35.843494
136.972916	176.659546
138.040863	49.792011
168.04007	387.571014
176.031204	93.761261
186.051605	82.6884
204.027161	108.497826
214.044556	31.593363
216.058762	21.966879
216.065964	78.761177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221752
PEPMASS=354.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACENOCOUMAROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
INCHIAUX=VABCILAOYCMVPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221752
SCANS=10269
25.820648	31.433126
33.692245	27.667772
43.0182	333.49762
51.024841	86.370468
59.048969	53.967686
65.038757	287.268097
68.997955	318.037903
77.038734	413.318451
77.044876	31.440592
79.051682	12.072025
82.675575	16.97081
89.226173	17.430428
90.045486	61.075459
91.054436	392.384338
92.025032	145.603668
92.031563	11.883216
93.03389	338.144958
95.049644	187.189835
101.041153	67.205009
104.060257	41.978062
105.043434	83.08152
116.060432	34.109875
118.04052	114.587685
119.048721	135.9655
120.019814	171.800674
121.028351	4444.262695
121.039612	107.00634
121.065788	43.5126
128.062027	52.828972
129.033539	172.618591
131.049423	251.21521
133.051315	74.159149
134.070389	39.856522
145.028244	72.611908
145.065643	385.18515
146.035477	136.371613
150.054047	57.284779
154.078613	284.237122
154.085129	27.941212
157.025925	40.865181
162.857956	21.394472
163.038788	5372.924805
163.047943	35.193783
163.055206	93.208862
163.0672	33.862877
165.069702	172.216995
166.082062	42.827915
170.065079	44.069763
173.023773	60.883209
174.017273	16.091368
175.0625	25.746462
176.035339	69.110588
177.069977	35.54002
181.067398	36.6548
182.071167	52.661373
189.05278	32.74802
192.066437	664.309631
192.075943	13.790588
205.066513	12.345037
206.071487	21.681828
221.059784	80.97171
228.064026	280.279602
237.054825	29.011581
238.062729	24.782265
249.054855	1007.504089
249.068802	64.571594
250.046783	18.614361
250.05452	41.124809
251.053619	20.267775
265.051025	182.469254
269.062744	16.643742
279.051727	741.288513
279.06308	63.227608
296.039948	42.275589
296.055573	5949.697754
296.073547	19.666334
296.079163	21.893782
296.999481	18.068823
304.857025	24.729589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221754
PEPMASS=375.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1029692-15-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)NC1Cc2c(C1)n(Cc1ccccn1)c1c2cc(C#N)cc1
INCHI=InChI=1S/C22H22N4O2/c1-14(2)28-22(27)25-17-10-19-18-9-15(12-23)6-7-20(18)26(21(19)11-17)13-16-5-3-4-8-24-16/h3-9,14,17H,10-11,13H2,1-2H3,(H,25,27)
INCHIAUX=IHIWYQYVBNODSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221754
SCANS=10271
22.711557	10.507125
25.069113	10.507125
25.541548	15.071247
65.038589	268.883453
66.12529	10.492875
92.049652	396.900269
92.345734	10.492875
145.529388	15.421628
180.068832	212.711685
198.305176	10.507125
272.118958	622.987122
289.146667	149.409912
289.74527	10.507125
502.5448	10.507125
850.896179	15.071247
972.183533	10.507125
973.437622	10.507125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221755
PEPMASS=322.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acronine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(=O)c3ccccc3n(C)c2c2C=CC(C)(C)Oc2c1
INCHI=InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
INCHIAUX=SMPZPKRDRQOOHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221755
SCANS=10272
39.023758	61.149612
41.038971	23.460508
41.048111	18.909765
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81.070213	133.643173
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280.099304	31.883955
289.10968	610.792053
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292.024811	19.461662
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292.096527	11331.933594
292.11142	61.311981
293.086945	24.931456
293.108063	14.590761
293.546997	12.017327
293.685425	32.162319
304.125	17.693991
304.133484	836.18103
306.100861	16.068178
306.111511	393.971954
307.120209	2037.325317
307.128845	31.511921
307.362122	27.263128
308.116516	46.34264
318.225372	24.02853
322.120331	15.660857
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322.143829	19372.199219
322.164459	128.514236
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323.635132	11.614911
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323.850983	13.100014
324.145905	69.993622
482.692017	14.637533
498.665253	12.340464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221757
PEPMASS=648.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
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INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221757
SCANS=10274
25.611063	10.627722
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443.176971	97.920891
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510.093536	74.35051
648.163025	1393.525269
658.946289	34.481136
1067.187744	10.627722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221758
PEPMASS=626.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCA50941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C(c2cc([N+](=O)[O-])ccc2)C(C(=O)OCC2CCCCO2)=C(C)N1
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INCHIAUX=SOOCCEZHZUEQKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221758
SCANS=10275
43.019119	181.105255
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85.011406	28.855391
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153.000809	60.76717
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183.00943	85.970673
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183.10466	52.75869
200.035385	59.550484
201.16507	16.362366
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210.039871	22.91308
226.087433	207.444977
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237.078354	117.383827
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266.068024	151.502487
283.071655	8551.948242
284.17746	14.881962
299.066162	114.108849
301.071716	166.738037
301.08139	2957.823486
351.251526	17.946075
393.213684	29.68539
397.144226	19.070642
399.155609	15766.732422
401.171906	23.801342
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463.09256	140.329025
480.207977	14.569424
493.096832	654.667542
509.679382	33.372013
509.989716	57.8144
510.078766	197.140167
510.097198	19041.46875
511.15567	29.371483
511.846405	17.215443
523.262085	14.623163
528.30426	27.241831
624.378174	35.706467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221759
PEPMASS=455.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Octimibate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCOc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
INCHI=InChI=1S/C29H30N2O3/c32-26(33)21-13-2-1-3-14-22-34-29-30-27(23-15-7-4-8-16-23)28(24-17-9-5-10-18-24)31(29)25-19-11-6-12-20-25/h4-12,15-20H,1-3,13-14,21-22H2,(H,32,33)
INCHIAUX=JJNUVQIGQRFZAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221759
SCANS=10276
39.023186	355.573029
41.039207	363.548279
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51.02346	180.793289
55.018127	921.042725
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83.049332	540.266846
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87.043907	149.9823
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104.049927	2449.946777
104.064255	72.145798
104.881447	122.245506
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105.03347	58073.417969
106.072609	99.953659
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115.053688	260.640472
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167.08551	33026.617188
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179.073624	91.989326
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180.081406	2659.195801
182.097717	831.240845
190.066162	709.056519
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192.08075	4198.563477
192.097626	68.864876
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194.113403	237.646683
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202.080673	64.170792
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207.092056	5539.912598
208.075806	1465.802124
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217.076797	1664.286621
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221.085052	187.786514
225.10997	73.327515
235.086884	6213.680664
243.115402	235.576416
253.103302	323.493073
254.095871	253.279373
255.104462	158.629791
268.110779	391.145782
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269.122833	164.774994
270.127838	5473.010254
285.138977	545.324158
286.142029	82.053375
312.107147	105.946625
312.125427	2768.640869
312.469391	90.384277
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313.025604	160.528931
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313.05545	183.761551
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313.094696	380.910675
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313.133636	342639.65625
313.155029	32675.724609
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314.109589	191.270248
325.13324	154.12471
409.228271	746.223511
437.228882	183.634659
455.232056	632.600525
456.238922	352.109222
565.780029	75.188492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221760
PEPMASS=475.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL287614 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
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INCHIAUX=HKBQMUGJGVGZIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221760
SCANS=10277
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478.993927	29.492184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221761
PEPMASS=505.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O
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INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221761
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99.09066	77596.375
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99.613487	23.60774
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111.090843	2162.481689
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136.048569	27.860968
166.097473	166.243423
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240.10257	40.693687
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283.118866	1513.237671
283.134491	47.927395
283.15564	81.448723
296.128937	46.459229
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310.138519	35.098629
311.149353	3403.027344
312.160095	12.998248
312.167999	87.047173
327.14386	81.389404
328.149109	78.113022
329.155121	202.527527
330.160828	31.282251
341.112976	63.817368
347.079834	51.830254
354.192413	166.364914
361.134613	146.259537
375.114105	109.692032
377.127502	1470.74585
393.133881	38.671524
394.214417	19.846947
395.217804	17.739655
418.156006	53.92355
419.15564	22.987415
423.256989	107.912697
439.233734	29.076374
445.167084	166.248383
446.16217	25.839754
461.194275	764.65686
487.211823	9373.263672
487.230713	204.154053
487.249878	68.970825
504.807404	29.566614
505.202454	333.596466
505.222595	20831.466797
505.246521	163.2677
506.254059	73.315788
506.602417	10.160527
506.755859	22.363312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221762
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-82 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12
INCHI=InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
INCHIAUX=UQMVECQBCVBXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221762
SCANS=10279
56.046513	108.204559
65.036392	327.758453
82.064629	209.394073
91.052795	11311.453125
91.063576	67.365936
96.079315	77.449486
110.09507	191.282394
202.156631	129.868515
227.080704	181.813812
269.128662	62.89257
292.139191	44.21236
307.142303	35.052921
310.152679	49.082386
324.170868	1129.304565
416.2323	2264.572021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221763
PEPMASS=390.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP-695 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21
INCHI=InChI=1S/C19H24ClN5O2/c1-11-6-12(2)17(15(20)7-11)22-19-18-16(8-13(3)21-19)25(24-23-18)14(9-26-4)10-27-5/h6-8,14H,9-10H2,1-5H3,(H,21,22)
INCHIAUX=ZQDGDIAWYBGDRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221763
SCANS=10280
41.0336	190.864807
42.029327	215.28569
43.012802	114.439011
43.025795	78.777557
45.028996	6361.04248
53.033524	123.450157
54.030388	200.550095
65.035706	86.813423
66.030899	125.911316
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71.046898	1533.186279
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73.062828	254.782562
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78.032135	374.837006
80.04837	234.435455
91.052628	462.4375
92.048691	150.05658
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103.029892	145.218704
103.053513	50.078621
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105.068634	130.116745
109.074715	110.435059
118.05114	76.868866
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119.060417	208.908142
120.055008	7581.694824
120.079437	253.430176
121.052208	322.904236
121.062653	180.337906
127.030373	85.025658
129.070709	197.878128
131.061218	112.629463
131.072861	206.250565
132.082397	108.085526
135.053802	182.513733
139.031189	215.402603
140.02507	36.699738
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142.032837	71.686104
144.078308	39.211567
147.091537	135.842072
152.02507	72.718513
154.042007	483.744629
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180.082108	208.138229
183.091263	254.651474
192.070572	196.59938
195.092911	83.792259
196.09787	61.137337
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207.091858	393.276123
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209.094986	635.24762
210.114563	181.549454
222.103287	246.045319
224.118744	3478.140137
225.105789	111.432266
226.121567	95.604874
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231.070007	127.219284
236.119858	414.939362
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237.136032	72.302933
238.133484	967.544556
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240.15152	179.682266
243.067871	153.716461
244.058121	54.133457
245.069702	1027.396973
246.092819	169.334351
248.12114	93.098999
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250.133011	364.734802
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252.125	1120.440186
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272.09552	423.739197
274.07431	60.238659
274.09256	154.683838
274.112	426.736206
279.137543	94.476578
280.139221	91.210907
280.151062	48.663357
282.159393	407.108582
283.079285	34.89397
284.093811	92.689743
286.110229	590.651306
288.081116	31.597034
288.100983	11543.992188
288.121735	252.051102
290.1138	65.042496
294.16217	248.117218
298.108582	519.386414
300.086121	57.706718
300.107697	240.489594
300.125092	164.681885
302.10556	5208.003418
302.117279	605.990784
304.087982	46.213097
304.117645	141.84903
304.142761	44.490917
314.108368	59.177696
314.119476	73.098885
315.108002	139.602219
316.121674	384.459808
316.168793	56.102612
318.12851	171.718155
318.139191	287.182281
320.137421	86.065735
330.139587	314.602112
332.113464	258.199677
332.128326	194.515442
332.152863	154.399704
354.192932	1345.508301
358.146179	229.992035
362.161377	292.942261
390.152191	165.698853
390.169067	19788.472656
390.1922	158.969437
392.182709	94.092178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221764
PEPMASS=430.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GNF-6702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1
INCHI=InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)
INCHIAUX=WXZFCGRYVWYYTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221764
SCANS=10281
68.046432	256.709412
96.0429	279.341492
98.059349	180.878784
124.039253	90.679741
156.057007	60.984455
305.097809	25.949379
307.112213	56.766483
317.096588	45.056667
331.110748	43.035278
333.087189	89.763557
333.093323	164.321701
389.115021	17.662367
430.140778	877.456116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221765
PEPMASS=565.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valnemulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)
INCHIAUX=LLYYNOVSVPBRGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221765
SCANS=10282
39.017925	99.855324
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203.143036	1064.338501
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217.158813	638.803223
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223.170792	111.162857
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227.179962	1042.362183
228.105499	576.743774
229.160538	396.504669
229.195633	843.552368
233.156891	226.752396
235.167618	167.454193
239.17746	121.636131
241.195312	264.915466
243.176804	310.823578
243.212555	153.798523
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245.190308	1725.842285
247.168671	103.361084
257.189972	113.544746
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263.142761	24844.523438
265.129913	91.772324
265.138367	960.303406
267.211517	1469.725586
275.239136	126.804626
285.220581	1563.520874
286.235443	93.40184
303.23175	796.020569
304.230621	105.105392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221766
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amicibone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2
INCHIAUX=JGAVKVSEQOCHBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221766
SCANS=10283
44.044506	313.34256
44.047451	60.818565
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56.046516	322.883606
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126.12706	5314.648438
126.137917	122.977448
266.171204	19.56209
358.234222	21.310692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221767
PEPMASS=616.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=793669-59-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
INCHI=InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)
INCHIAUX=UPEGZTKVOGNGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221767
SCANS=10284
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361.028015	116.90062
432.089172	90.144279
458.104736	194.090057
472.119995	3899.653076
474.115875	3033.001221
490.1297	4688.709473
492.12561	2863.238525
492.167023	26.811363
494.046875	15.087659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221768
PEPMASS=385.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162054-19-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
INCHI=InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
INCHIAUX=JHBIMJKLBUMNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221768
SCANS=10285
305.070282	154.566925
307.082245	225.022247
365.057098	146.481079
385.065002	451.14621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221769
PEPMASS=491.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221769
SCANS=10286
184.015594	275.692871
201.054825	93.678726
207.029663	195.577805
219.027771	125.905487
228.002945	985.900391
241.046188	206.100784
241.052933	94.262703
245.046097	94.828957
263.056824	92.345703
269.044922	75.906174
285.037292	680.164124
419.073456	62.771622
491.038269	181.642441
491.058472	13704.767578
491.320709	64.925659
492.095154	88.890755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221770
PEPMASS=469.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221770
SCANS=10287
43.013435	231.086349
55.014774	91.350479
57.030334	3069.828125
63.021252	142.257233
65.036339	143.639877
68.994781	1200.228271
75.020889	110.957283
77.036644	572.143799
79.052254	174.916382
81.068718	150.605881
89.037018	620.003296
91.053596	308.768036
93.032791	501.567871
93.068367	224.350479
95.011505	88.905838
103.053185	2571.096436
105.032867	460.262299
105.043839	65.20578
105.068024	239.241608
107.048538	596.474487
111.043114	192.538818
115.053787	1229.561279
117.031952	190.033081
117.069191	643.261414
119.047745	225.487366
121.031601	88.469002
121.06424	1454.853271
123.043945	64.144699
127.052757	323.829132
129.032776	158.796036
130.03981	68.238861
131.049332	2176.61084
131.058609	267.121246
133.027237	369.863129
133.065872	171.478638
135.041031	102.051445
137.023438	1041.242798
143.049927	361.61554
145.028305	450.531006
147.043991	1990.397339
147.064926	136.931107
149.024765	71.0
149.059753	1024.743652
157.031891	86.033997
158.036621	207.650436
159.055084	137.693146
161.057709	388.224854
162.030731	166.48645
163.038803	2872.605225
171.043732	1211.13916
173.060776	369.548462
175.038757	497.374847
178.027817	150.975647
183.042618	169.693146
189.055603	172.878738
191.034409	50.299038
199.039398	260.527344
203.032745	357.250336
205.049545	884.647949
206.021347	1475.403687
206.046005	56.666969
206.984924	61.769863
207.017746	117.042717
207.0289	32253.851562
207.04451	246.924194
208.022736	130.701416
208.072037	12.04272
208.707077	23.299036
215.033081	148.187424
216.03981	121.230141
217.049255	2053.453369
219.028534	1011.323425
233.044113	2509.524902
245.044128	17915.347656
263.054688	5190.161133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221771
PEPMASS=507.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221771
SCANS=10288
38.957993	189.0
295.114349	95.0
321.13681	92.0
427.171112	55.0
507.044403	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221773
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221773
SCANS=10290
67.039474	110.253792
79.040413	57.423874
117.058662	130.560318
130.065475	94.223885
135.045563	231.739532
142.064346	156.754303
143.072739	990.83905
143.078186	68.661118
154.064697	96.588936
161.062897	148.05365
168.068375	125.700439
169.024063	67.437538
169.076065	4984.076172
169.089279	99.073257
170.008072	54.439121
170.044571	22.52215
170.073227	142.634277
170.083939	61227.609375
170.101135	281.017273
170.209625	14.917932
170.463547	17.288145
170.471741	15.072918
170.645004	11.914715
170.671097	12.768767
170.757523	26.035309
171.029007	15.709113
171.163513	18.616947
171.23172	30.255939
171.375229	22.642128
171.748474	10.173983
171.813568	18.743837
171.953201	11.423933
172.658279	13.895407
174.072281	444.193054
181.076553	302.582062
184.056854	508.683258
200.075653	270.663177
201.068588	68.277687
201.081985	12306.857422
201.094406	153.881851
201.109436	38.731861
280.067596	15073.098633
280.088287	136.411514
281.090332	54.912113
281.433899	19.528244
282.064606	154.325699
353.133545	64.130363
371.164001	53.285378
449.146759	1231.816284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221774
PEPMASS=377.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3398488 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1
INCHI=InChI=1S/C19H32N6O2/c1-2-3-13-27-18-23-16(20)15-17(24-18)25(19(26)22-15)12-6-4-5-7-14-8-10-21-11-9-14/h14,21H,2-13H2,1H3,(H,22,26)(H2,20,23,24)
INCHIAUX=SUMKUTZWHWYBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221774
SCANS=10291
39.017879	192.491119
41.033615	333.88736
42.029289	390.274292
43.048992	98.766037
44.044861	909.072571
53.035469	105.053253
55.026585	288.142029
55.050922	1594.622925
56.046124	2136.216797
57.066624	338.393127
58.061749	117.043892
67.051781	314.895355
68.046867	72.862549
69.067688	2434.033203
70.062851	1308.29834
71.082542	115.546852
79.052032	220.933762
80.022362	85.755478
80.04818	70.538872
81.068138	1072.018555
82.038795	428.574036
82.062859	698.355225
83.083702	829.506165
84.079376	2393.134277
84.08873	78.946869
85.091248	75.620277
86.094872	125.670082
91.052444	74.691788
95.083496	494.60434
96.079269	114.993156
97.049614	243.780197
97.099693	104.236092
98.034065	766.595276
98.094971	1878.550903
99.02858	84.306755
100.049736	159.426468
108.020149	59.67514
110.034042	61.635941
110.092697	91.116295
112.111328	2942.959717
113.120262	60.082497
119.083183	32.06406
123.11644	147.483154
125.045052	5515.859863
125.060562	126.046181
126.041161	48.378525
126.127258	249.107422
135.069962	57.966549
136.087036	79.299751
137.131561	76.87632
140.055832	69.697716
140.143448	710.834961
150.041183	59.541294
150.127411	90.851006
151.024429	757.61792
151.060272	85.224442
152.142349	171.758408
154.158936	5984.344727
154.169617	29.462336
155.155365	20.444536
155.16954	43.229099
168.051544	3885.480469
168.062775	40.141335
168.174835	1179.516968
179.154892	352.005035
180.052826	82.024361
181.105896	51.608498
181.123108	23.252193
181.169907	10274.476562
181.186844	35.483402
196.14212	49.216576
196.187439	51.856377
207.088364	109.151611
207.151093	59.719505
208.182571	135.17041
210.220978	675.077515
224.116394	96.765503
237.231873	911.696716
251.187103	1402.796143
253.202545	186.648941
259.156128	20.602468
261.171844	532.967896
276.177368	31.302011
276.183167	115.491455
278.161865	38.126457
278.197723	5237.35498
278.222229	57.764221
279.768982	27.153357
292.176941	518.854858
292.186951	52.202408
292.260315	12.286706
293.208282	173.72496
303.193878	511.460358
304.172943	78.583534
304.181	130.62973
307.248444	504.632629
319.188477	694.808899
320.197906	168.142548
321.187653	55.440716
321.203278	18679.371094
321.221924	229.664993
321.664368	11.472696
322.21759	129.341293
334.259796	2026.233765
335.249298	44.985332
375.251709	152.338394
377.244568	54.905983
377.265472	8384.375977
378.296204	61.298729
378.478333	16.987692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221775
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A3JKN6VL4T [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1
INCHI=InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3
INCHIAUX=HGAQACVANZGWKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221775
SCANS=10292
39.017532	123.592705
42.029827	122.007271
43.024799	89.212166
51.018715	189.052155
51.022285	92.36911
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59.009563	1253.421875
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102.045036	192.884964
102.873192	75.660782
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106.121857	15.100471
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116.061989	66.502319
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120.09304	96.839668
120.099731	90.012276
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121.064125	45333.480469
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121.090729	75.089973
121.155777	11.12045
121.253471	17.053144
121.314629	10.642733
121.36499	16.803398
121.384628	24.971643
121.684792	13.831153
121.825684	26.231934
121.978081	20.565823
122.718361	14.912516
122.803696	16.033709
129.069824	121.043472
130.068268	45.647972
131.071503	77.631325
131.085403	91.262787
135.0793	58.261692
145.064453	1713.752441
145.072937	74.239067
146.095947	432.072723
148.887741	36.365414
148.971161	14.181118
149.015121	40.041412
149.027649	77.521339
149.045044	35.441513
149.059479	52878.5
149.074539	296.946228
149.41301	22.51997
149.510178	12.842278
149.625778	14.75371
149.946045	14.21612
149.970993	29.067369
150.112915	10.916199
150.162903	36.171658
150.236267	18.713009
150.431625	21.611727
150.58577	14.501014
150.763641	15.036618
150.830048	15.97449
177.091278	2651.753418
204.101379	131.599472
296.164642	1758.597656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221776
PEPMASS=461.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=US9156852, 38 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)c2csc3c2ncnc3N)c2c(cc1)c(Nc1cc(Cl)ccc1)ncc2
INCHI=InChI=1S/C23H17ClN6OS/c1-12-5-6-16-15(7-8-26-22(16)29-14-4-2-3-13(24)9-14)18(12)30-23(31)17-10-32-20-19(17)27-11-28-21(20)25/h2-11H,1H3,(H,26,29)(H,30,31)(H2,25,27,28)
INCHIAUX=RFEWCQAWLXXDQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221776
SCANS=10293
98.005135	136.739532
110.004852	35.74773
110.997597	263.115997
122.999733	79.256943
125.016907	212.327972
127.01815	28.184952
128.049591	136.195068
129.009857	31.305515
130.064163	223.670334
135.000641	1058.038818
138.009705	408.391571
145.076614	43.017323
150.012222	133.884064
151.019836	55.326344
151.993027	28.279654
152.016312	52.581104
152.027283	9864.173828
152.038757	184.225266
152.717667	13.456709
153.024017	23.300753
154.022903	149.638428
155.060135	1742.487793
156.04834	33.543259
156.059448	103.168465
156.069122	77.930145
157.075134	138.769577
159.99501	68.427521
160.980072	327.823608
173.070831	130.453293
177.022324	56.890038
178.006851	6303.163574
180.001831	58.050129
183.054901	377.762573
183.06076	34.844128
196.01149	16.746887
196.018173	893.744385
201.064194	59.874405
249.104065	58.581741
249.12886	29.305822
266.063141	99.452034
267.061157	74.782333
268.055328	21.991682
274.100403	128.583984
283.088562	298.361572
283.097137	24.747427
285.078766	471.641205
287.015778	273.513245
289.012177	38.221691
306.081116	128.047836
307.068176	58.645706
310.037445	38.528172
310.074432	6779.26709
312.070709	876.129761
316.063324	125.758003
334.075409	452.989227
407.106873	59.164612
425.118347	178.483932
428.115601	21.771795
433.096191	35.316891
435.094116	20.419386
443.066437	21.521551
443.084076	2848.066406
443.108612	26.003693
444.067444	42.367886
445.078613	179.876221
445.665436	18.916267
446.069824	357.861328
460.832062	25.997427
460.980438	18.002249
461.018127	68.661728
461.048553	34.337021
461.058136	76.698631
461.09491	29815.935547
461.12146	225.426971
461.638977	31.005718
461.69223	17.945831
462.078094	48.109024
462.369537	10.630908
462.528778	15.000737
462.684784	30.356369
462.978882	12.44456
463.034302	17.436003
463.121429	144.100632
463.140503	36.246723
463.252655	16.783712
463.425079	20.406126
463.474579	29.320051
463.644867	17.465675
463.663391	16.145231
464.49411	27.002069
465.081879	32.574326
466.097351	23.49642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221777
PEPMASS=506.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-9788 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
INCHI=InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
INCHIAUX=GERNFWKTMKWULM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221777
SCANS=10294
39.017826	72.207489
41.033058	27.973301
56.045513	181.238205
79.052162	74.577225
81.044235	79.984406
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84.078735	273.384064
85.048889	118.123703
108.054611	461.085632
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109.074692	110.866386
112.0867	472.71106
121.044601	121.518669
123.091217	122.550331
124.111992	62.403465
125.082626	70.121239
126.102539	80.618217
136.061203	124.860245
148.086594	472.578888
149.068939	65.821861
149.107834	123.94384
150.07785	238.712646
151.069946	114.087708
161.081528	46.597397
162.087402	28.486073
164.080063	46.739838
165.113251	135.648209
175.084976	82.394791
177.070724	52.212589
177.087402	116.270973
179.103317	333.681793
190.098846	42.208256
190.107025	66.485214
191.106491	231.704941
191.132477	62.48727
192.125183	237.503143
197.081177	50.351105
203.104126	39.240974
204.116959	133.6884
215.116226	24.168619
216.125076	30.788317
217.081772	428.584015
217.120361	359.252563
217.127029	34.963654
219.135452	5074.175781
219.15155	59.366409
231.134384	624.658447
231.144394	102.356567
232.149475	30.311018
233.151291	675.606384
245.151703	224.402588
259.166199	127.144005
262.177124	69.673416
272.12674	53.670609
273.169281	69.428825
273.182312	11532.400391
273.203705	49.237339
273.215057	24.452726
274.200836	72.158897
274.331543	13.591722
275.196014	89.345535
275.226654	15.665022
290.208191	44.622856
298.140717	35.933083
506.283234	4001.435059
506.308319	63.390514
506.332733	22.254881
506.35144	18.900251
508.299927	52.772038
508.321503	19.02763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221778
PEPMASS=375.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evocalcet [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)
INCHIAUX=RZNUIYPHQFXBAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221778
SCANS=10295
68.046242	167.296478
70.061188	70.130447
77.036484	1264.834473
77.044785	42.978542
79.052559	67.107002
89.037407	26.48628
95.045982	27.087477
102.045624	38.179447
104.060974	60.584904
106.064697	103.197762
107.049423	32.651455
115.053612	3719.616699
116.063736	75.180206
119.072044	52.574009
127.05378	1680.831177
129.069489	4735.813477
130.064758	1048.647827
135.043259	95.527435
142.079025	112.271187
143.071777	104.351067
144.083359	33.049629
145.061478	22.415207
145.065598	176.745285
146.057037	38.877758
146.06514	109.818222
149.059982	89.904091
151.052551	54.832108
152.063232	15.387183
153.026871	44.029884
153.06958	8056.225586
153.079376	70.373375
153.083435	24.484673
153.089233	32.55085
154.086868	114.839027
154.097031	48.068283
154.979034	35.436455
155.005142	39.059044
155.024384	59.821823
155.048386	35.205719
155.059143	405.228882
155.072571	131.942764
155.085297	96318.429688
155.100159	1070.054077
155.180389	20.529119
155.193222	36.874569
155.290359	33.759571
155.41301	23.26372
155.446594	151.735901
155.454437	138.766617
155.707779	18.727665
155.731308	12.159914
155.772476	37.681705
155.785248	24.31642
155.792175	19.585588
155.805786	18.348265
155.837372	12.54471
155.847626	20.138214
155.871155	20.563206
155.911041	16.026697
155.938766	32.30315
155.969864	35.269493
155.984467	18.842218
156.031326	28.51803
156.039642	10.984512
156.063049	17.7309
156.078857	58.546646
156.170731	29.903261
156.189621	16.930319
156.200943	15.049083
156.253098	12.957583
156.348663	10.968359
156.475876	27.167017
156.582443	28.518776
156.740463	20.783802
156.922409	30.402737
156.959366	12.958135
156.97084	10.75316
157.080734	45.063499
158.097198	367.539673
158.611313	14.342938
159.078186	48.617489
159.103302	479.321442
160.098648	90.546814
160.107468	89.940765
162.055206	152.302979
163.049973	108.181824
164.069946	801.163269
176.070526	172.416367
176.107635	49.905678
177.077103	40.018482
186.092972	57.982994
193.09668	171.78862
202.08699	648.371887
204.101913	7524.998535
205.296051	22.46031
219.111526	724.887512
221.129028	3718.316895
223.862381	14.156024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221779
PEPMASS=549.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=159634-54-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)
INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221779
SCANS=10296
135.066788	69.018303
256.156067	45.611496
379.206696	42.433117
412.202698	84.301781
469.250732	41.772667
470.264954	466.329132
549.252808	683.004578
551.240906	32.216244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221780
PEPMASS=527.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=159634-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)
INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221780
SCANS=10297
39.019867	71.13237
41.033989	90.212646
42.028	235.336182
46.024071	58.25108
56.045834	125.096428
57.054218	94.254021
57.946068	67.870926
58.033707	25.375772
58.05217	68.367355
58.061798	41054.636719
58.070789	640.881165
58.283211	53.533379
58.287281	32.696644
58.406963	22.033567
58.44434	22.643951
58.552467	12.98727
58.628059	21.238781
58.704903	21.76166
58.863136	18.446865
59.059425	113.003723
69.029915	53.984505
86.058578	57.508595
91.0522	332.23291
91.055504	84.666
103.085426	2658.41626
105.068527	393.18576
129.069122	100.907356
130.065552	167.114166
130.958984	20.831245
131.072266	6707.828125
131.084885	13881.462891
131.097427	74.030701
131.249481	29.283693
131.807739	15.796828
131.996384	19.970179
132.097656	128.865616
143.07222	768.127258
143.086441	51.031166
148.111725	9352.787109
148.124939	97.522095
148.128159	37.301311
160.099274	422.951569
160.107544	42.859013
187.12088	96.239609
188.130814	5492.75293
188.144318	51.343727
204.102112	62.427906
233.164825	5211.714844
233.186646	44.433716
261.158783	769.823792
267.116028	22427.515625
268.043182	37.470264
268.136475	29.469856
268.769531	22.202806
268.853058	11.117036
269.111298	471.523926
269.131042	80.730904
269.776672	12.995758
425.190186	173.059814
431.257935	28.182056
442.215668	1862.314087
443.228149	69.001221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221781
PEPMASS=445.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NITROMIFENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1
INCHI=InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3
INCHIAUX=MFKMXUFMHOCZHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221781
SCANS=10298
41.020641	68.533386
41.033363	46.242653
42.029049	404.761871
43.037098	758.117432
55.050797	1279.527588
56.046028	5038.03125
58.062332	247.305176
69.053703	62.861244
69.067398	1062.69812
70.062691	12920.574219
70.069359	99.468307
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71.065285	58.377018
71.079666	272.027252
72.078362	81.572319
77.036377	66.625496
84.079285	1076.057373
91.051949	74.441902
96.079514	587.862305
98.08313	96.196648
98.087418	116.797188
98.095375	47939.984375
98.106178	603.590088
98.168945	10.187916
98.333344	12.501037
98.690521	25.805803
98.71862	26.811924
98.853813	28.659615
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99.115318	13.891424
99.360428	12.548363
105.03199	63.773613
119.048996	32.322601
135.044052	106.63591
191.130249	313.4711
208.089447	72.703796
209.096588	51.463737
270.103485	39.517227
287.105347	24.892057
289.120911	261.432709
296.120636	62.924271
299.141876	53.674767
300.115875	240.34166
302.13031	776.46344
303.126495	121.370514
313.116089	63.967014
322.178162	100.85009
326.174072	748.591675
327.138458	236.590088
328.140869	75.002289
358.180237	88.893372
398.211212	3539.83667
445.213043	2139.580566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221782
PEPMASS=516.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglemilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12
INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221782
SCANS=10299
126.0448	33.813507
153.056	60.486198
154.039734	17.371395
163.966095	996.062195
165.963547	471.474762
181.052383	24.758278
181.084091	35.260845
225.041672	326.406555
247.044342	1296.055298
247.052826	93.701118
275.03894	4499.179688
275.053772	80.65831
275.06012	16.44713
276.049011	188.875412
292.043335	195.33577
304.027802	584.458008
305.0336	43.663433
326.03006	25.339905
353.855011	47.716843
353.979706	34.97731
354.02417	40584.875
354.036377	55.586967
354.046448	285.927795
354.579803	18.631689
354.607544	36.532955
355.013184	25.805141
355.056122	29.220169
355.076843	15.837623
355.16922	10.875166
355.187347	10.947155
355.224152	24.988697
355.609772	12.633497
355.753876	11.738899
355.870453	10.590409
355.994904	22.845562
356.018524	50.355198
356.040619	98.396599
356.373199	30.065504
401.034912	71.944656
402.042511	52.436867
437.014374	287.182892
439.012085	221.841797
480.020386	92.020729
480.028442	57.513607
481.021545	35.086914
481.033844	23.590858
515.99939	85.526405
517.000488	11.881404
517.982361	25.146029
518.000366	25.405499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221783
PEPMASS=316.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1
INCHI=InChI=1S/C18H18FNO3/c1-13(20(22)14(2)21)9-10-15-5-3-7-17(11-15)23-18-8-4-6-16(19)12-18/h3-13,22H,1-2H3
INCHIAUX=ROLMDGGNNSNZMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221783
SCANS=10300
43.013023	359.26181
46.062225	25.723421
55.050209	41.075634
60.041302	1944.264771
61.025948	62.379284
91.052826	75.925278
115.053581	1776.609985
117.070152	146.273087
128.060745	352.340576
129.069611	3121.612793
130.077011	5568.851074
130.085632	41.656685
130.133698	18.991104
199.055069	129.591187
213.078094	16.511553
241.103577	1222.299683
297.053864	81.179276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221784
PEPMASS=369.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fludoxopone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1oc(CCN2CCN(c3ccccc3)CC2)c(-c2ccc(F)cc2)o1
INCHI=InChI=1S/C21H21FN2O3/c22-17-8-6-16(7-9-17)20-19(26-21(25)27-20)10-11-23-12-14-24(15-13-23)18-4-2-1-3-5-18/h1-9H,10-15H2
INCHIAUX=NFYAWNPZCNDDOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221784
SCANS=10301
28.903727	11.0
67.05439	125.0
69.841698	11.0
73.026283	110.0
100.844933	11.0
105.066376	122.0
109.041328	331.0
109.057571	58.0
109.098579	51.0
109.354652	24.0
115.053818	882.0
119.088326	113.0
120.079842	614.0
120.470352	15.0
121.173004	44.0
132.079254	341.0
133.044815	293.0
135.060532	926.0
136.182327	38.0
145.042679	82.0
149.132233	157.0
159.114136	110.0
163.054993	270.0
197.730377	11.0
265.252106	95.0
367.953064	11.0
409.507202	11.0
549.506042	11.0
651.818542	11.0
954.549194	11.0
1048.643066	11.0
1077.950806	124.0
1166.987671	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221785
PEPMASS=432.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glenvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1
INCHI=InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3
INCHIAUX=LJIZUXQINHXGAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221785
SCANS=10302
43.012772	98.0
57.030506	256.0
57.066631	73.0
58.469406	11.0
71.00985	851.0
71.696846	16.0
78.317329	17.0
81.068275	110.0
89.023613	134.0
91.052444	117.0
104.048157	55.0
107.068932	89.0
109.045883	310.0
157.046616	94.0
172.235733	75.0
173.44574	11.0
177.205658	88.0
179.083939	72.0
183.527054	56.0
197.074997	137.0
200.087219	87.0
207.062943	85.0
209.065628	77.0
209.074707	84.0
233.076904	58.0
235.131531	80.0
249.094147	80.0
251.106049	113.0
260.082336	55.0
262.102448	78.0
276.119934	85.0
277.123993	140.0
285.104431	113.0
287.110168	68.0
288.118988	193.0
290.133881	232.0
293.14267	62.0
300.10791	97.0
300.117798	480.86499
302.134277	2460.948486
302.146545	110.0
303.143829	225.0
304.455109	11.0
310.11557	116.0
312.118469	224.0
314.13327	841.426697
314.141022	124.174614
315.155853	69.0
315.186523	75.0
316.347534	13.0
318.167938	158.0
319.248199	11.0
320.371704	27.0
325.259186	37.0
327.135406	214.0
328.149078	156.0
328.156891	155.0
329.15921	289.848969
340.152313	166.0
342.171387	76.0
344.180786	5505.240234
345.175934	243.010788
345.214111	12.0
346.104706	21.0
346.663025	49.0
347.412048	11.0
348.138428	84.0
352.150024	87.0
354.168488	69.0
355.16861	92.0
355.95047	31.0
356.119385	41.0
356.700562	59.0
362.155518	160.0
368.180603	156.0
370.197571	300.0
370.394409	70.0
371.722565	77.0
372.137512	60.0
372.152679	22.0
372.177094	1228.0
388.210419	287.0
390.215637	86.0
391.209076	98.0
391.609924	25.0
394.237793	79.0
396.174591	175.0
399.889587	112.0
414.174988	272.0
414.195801	64.0
415.184875	428.0
415.613037	26.0
416.619049	72.0
430.944885	101.0
431.117706	73.0
431.417786	46.0
431.969269	28.0
432.197235	18706.0
433.040619	34.0
433.115814	14.0
433.22464	80.179039
433.239319	156.820969
433.495056	11.0
433.688324	82.75
433.710907	41.0
433.809021	11.0
433.975891	26.0
434.843353	11.0
434.895752	21.0
434.931793	53.0
529.880615	39.0
532.117249	82.0
548.207153	81.0
735.865173	128.0
737.659973	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221786
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221786
SCANS=10303
38.957993	104.0
44.498657	75.0
46.98988	151.0
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53.035431	221.0
55.051353	1959.0
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81.06826	5371.0
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81.078178	74.0
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93.055168	69.0
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96.079315	110.0
97.009842	963.556641
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99.009537	100.0
102.112282	86.0
103.051651	212.0
106.063675	101.0
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111.069481	115.0
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111.087685	91.0
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121.005356	136.0
122.060097	235.573029
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129.076218	101.0
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139.054749	54.0
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214.073151	120.0
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224.142593	234.0
225.111145	90.0
225.12999	93.0
225.152069	305.170746
226.075974	58.0
229.092163	97.0
240.080399	294.407684
240.086533	175.5923
241.108017	60.0
242.098557	1011.0
242.106491	99.0
244.077347	265.956604
252.138123	580.0
253.903748	45.0
258.088318	181.0
258.131042	1646.798462
261.142181	86.0
268.115112	2762.734619
269.108063	67.0
272.110779	231.0
272.120605	134.0
273.653961	59.0
284.109131	166.0
286.030701	65.0
286.106384	226.0
286.126099	11420.942383
286.147583	60.0
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288.121429	162.0
288.212982	43.0
289.446167	55.0
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300.097015	97.0
300.141296	9288.901367
300.165039	65.0
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301.169983	115.0
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304.172913	95.0
318.151733	5638.34082
318.165924	90.0
319.145233	207.0
319.175262	67.0
496.39212	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221787
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221787
SCANS=10304
55.050602	245.183304
77.036095	77.345795
79.052711	374.486938
81.068321	820.642456
97.009933	185.49437
111.079498	1821.647949
112.021637	108.731018
165.072403	255.083252
206.06131	100.590652
206.068497	121.736488
218.064133	45.403587
240.082382	130.045349
242.099319	232.730316
244.075958	46.146072
258.133026	438.301239
268.118164	399.630859
286.12619	3434.954346
300.141357	3562.501221
318.152802	3927.082764
340.134003	711.605652
358.147644	101.542404
438.247406	390.102081
482.233154	146.777878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221788
PEPMASS=457.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=BHNFJIKHRDWGLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221788
SCANS=10305
38.579449	152.0
44.45256	11.0
69.066757	108.0
84.385323	11.0
134.186386	11.0
247.727722	11.0
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1081.568481	11.0
1082.229736	11.0
1101.55542	11.0
1155.919312	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221789
PEPMASS=403.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163507 [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=BHNFJIKHRDWGLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221789
SCANS=10306
90.350891	11.0
107.780319	11.0
154.508072	11.0
181.606522	11.0
296.478485	11.0
403.319061	381.0
496.031738	11.0
553.193909	11.0
872.709351	11.0
1095.829224	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221790
PEPMASS=565.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H30F6N4O/c1-18-10-6-7-11-22(18)24-23(17-36-26(37-24)39-12-8-5-9-13-39)38(4)25(40)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-7,10-11,14-17H,5,8-9,12-13H2,1-4H3
INCHIAUX=SSBIBHMZNPFNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221790
SCANS=10307
42.029003	65.490738
56.045612	56.785038
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83.070282	50.701374
84.042938	511.902863
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199.098236	53.913548
200.117615	50.686394
214.121765	107.087112
226.13504	76.40889
227.136185	58.709923
255.06105	312.447083
267.154297	32.448643
267.159576	782.286987
268.145325	34.859795
270.160065	484.08075
281.175079	721.23291
282.182312	857.694336
295.149445	30.763521
295.156586	286.092285
309.170319	56.048641
338.09491	72.643318
338.101624	46.070988
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435.15564	30.177681
476.389587	19.810194
493.178009	33.071804
505.417297	26.174351
545.229492	60.083595
545.243347	119.262657
545.404297	51.582741
563.225037	102.353424
564.23822	33.766479
565.175049	30.17252
565.201721	49.893021
565.217468	193.404892
565.239502	20486.730469
565.266052	179.017746
566.281006	91.881699
566.302734	17.737106
567.226624	30.743176
567.340027	48.317261
567.410095	28.79665
567.464294	16.130148
567.603394	19.12615
567.916504	12.621608
568.203491	18.209824
573.456909	15.526242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221791
PEPMASS=475.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL287614 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
INCHI=InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29)
INCHIAUX=HKBQMUGJGVGZIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221791
SCANS=10308
43.029343	79.680801
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59.048283	96.857269
60.055412	573.29126
65.038223	75.425323
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84.055305	701.497559
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88.086685	688.824097
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107.060768	132.080917
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123.091484	922.480408
124.076233	84.145302
124.086731	69.066422
126.102028	5367.90918
136.062668	1037.040527
137.09494	32.110298
137.105072	49.595612
138.102844	115.315277
140.118256	1426.2854
141.102158	1364.14917
141.128723	93.264259
155.128418	598.697754
164.057678	1770.061646
165.06546	3157.73999
165.078934	99.770157
166.062302	184.47139
166.09726	307.750061
181.081375	71.397873
183.124039	14824.475586
183.137329	229.947403
184.120789	51.583141
196.132645	255.969894
227.119614	200.884155
255.112793	2803.116943
256.121277	10.892776
277.166473	333.473785
302.184967	13.905041
303.168091	1211.7677
305.173492	635.176636
319.075317	1066.939941
319.183838	52.92717
320.02417	30.46763
320.19577	19786.185547
320.211121	84.67131
321.067627	49.90424
321.289398	14.507854
321.819244	15.713547
394.22583	203.908737
411.25119	501.197601
433.194183	326.589783
475.211609	9570.708008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221792
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221792
SCANS=10309
67.041496	227.879822
143.072449	293.918579
169.07515	2869.824463
169.08812	179.217957
170.083389	28746.132812
170.099487	160.372696
181.07399	54.391022
201.082123	6521.381836
280.067505	6855.01123
449.145477	905.319458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221793
PEPMASS=505.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O
INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)
INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221793
SCANS=10310
42.033726	140.863419
44.049126	837.450562
45.034523	198.481461
55.042477	75.634796
56.049492	2888.584717
57.045578	61.357979
57.056923	182.050476
58.064873	3255.813721
58.073895	33.531578
68.049118	327.790344
70.064972	3736.334229
71.061111	138.28923
72.043137	86.132027
72.081314	318.615845
74.059875	347.16745
82.06488	159.902786
83.05957	115.228058
83.072594	142.710022
84.067818	3115.014404
84.080696	150.005463
85.076019	288.805481
85.47345	13.194361
86.059746	690.762024
88.075523	3384.868164
88.082359	121.151138
94.064758	157.273285
95.059929	42.933743
97.075714	2294.314453
97.085648	47.804729
99.091209	41781.726562
99.099365	152.642563
99.103371	363.496948
99.380264	56.796928
99.671524	24.289381
99.875633	31.38266
100.041031	23.429306
100.075722	955.177673
100.088211	362.844391
100.099045	1144.396484
100.112793	31.404644
100.811096	24.848808
111.091385	635.4375
112.099564	2200.406738
113.107391	1105.379761
127.086494	223.775772
129.102066	3572.057861
130.11084	266.799652
166.100571	121.887375
175.053116	51.151352
193.065781	112.801758
283.11792	1033.233887
283.126404	74.819801
297.132904	223.14122
299.114319	303.385284
309.134369	23.93194
310.140656	10.888217
311.149506	2304.578369
312.156677	314.522156
327.144196	91.3591
329.157196	91.938141
375.10968	230.334869
377.128052	908.334717
378.11911	43.266094
418.156158	121.076683
423.243958	71.749725
461.196655	832.957886
487.212097	5231.066406
505.007568	46.540524
505.222626	12032.496094
505.259094	23.685101
505.596191	34.36203
506.204681	56.398907
506.656219	40.603779
506.68335	42.096066
507.137695	16.115799
507.248413	43.90062
507.832916	23.594059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221794
PEPMASS=416.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-82 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12
INCHI=InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
INCHIAUX=UQMVECQBCVBXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221794
SCANS=10311
91.053734	2264.978516
324.170593	302.929474
416.232452	529.00238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221795
PEPMASS=375.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evocalcet [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)
INCHIAUX=RZNUIYPHQFXBAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221795
SCANS=10312
56.050041	130.166916
68.049393	94.019768
70.065269	56.658463
77.037888	1498.893921
79.052856	48.055023
103.051529	38.213493
106.065041	78.135101
115.003021	45.965672
115.054207	2820.567139
115.06501	101.134903
127.054092	1423.257812
129.069672	4447.782715
130.064789	1122.553467
135.044373	126.721245
143.072128	42.367489
144.079865	66.322105
145.064606	390.166016
145.084991	38.029274
149.058929	20.296606
151.059845	56.025639
152.059784	89.000984
153.069489	8504.12207
153.082397	46.945877
154.088943	62.187469
154.884201	14.262076
155.058823	168.958557
155.070419	154.615112
155.085297	87321.257812
155.100586	1102.121094
155.110046	12.048957
155.182495	13.329509
155.189789	15.825428
155.300415	49.299168
155.446732	28.944672
155.454224	29.145407
155.761124	31.869438
155.765289	21.021275
155.817078	16.516594
155.932648	21.151499
155.939087	23.239603
156.040085	33.343159
156.04837	15.090551
156.066132	48.634468
156.079071	247.629395
156.184708	17.412613
156.28801	25.397917
156.408646	17.501978
156.488724	28.217842
156.621384	22.783731
156.642853	16.273502
156.78154	13.021667
158.095123	462.935272
162.054764	266.940857
164.070435	1032.30542
186.0905	87.707588
193.09845	155.433456
202.085968	776.484558
204.08905	19.861774
204.101639	6046.188477
204.117584	34.841484
205.096664	97.375198
219.112625	687.283997
221.128723	3538.848145
221.13736	107.631546
221.14566	74.594688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221796
PEPMASS=390.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP-695 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21
INCHI=InChI=1S/C19H24ClN5O2/c1-11-6-12(2)17(15(20)7-11)22-19-18-16(8-13(3)21-19)25(24-23-18)14(9-26-4)10-27-5/h6-8,14H,9-10H2,1-5H3,(H,21,22)
INCHIAUX=ZQDGDIAWYBGDRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221796
SCANS=10313
39.021595	57.619949
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42.035248	204.706589
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66.033875	143.222778
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103.028229	289.678284
103.074608	122.102028
104.047974	85.908043
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119.060066	219.983109
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120.066071	203.904129
121.049622	154.602753
121.080093	81.020966
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131.07309	168.769562
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139.030609	214.719894
145.076035	123.558723
154.040863	471.910858
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156.081192	670.534058
182.081955	47.532425
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192.067184	398.96109
197.107956	336.512146
209.095734	815.411865
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210.115997	57.317444
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221.097046	93.488007
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224.118851	2179.847656
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236.118973	329.784576
238.134003	533.345703
245.069855	934.713867
247.064468	76.57254
249.128052	92.500999
250.136017	424.146057
251.11142	69.640686
252.11586	141.176132
252.126694	1202.10376
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262.085938	346.351685
262.096069	167.307678
262.136719	136.653381
263.137695	377.441132
266.128204	570.169189
266.140991	149.423447
272.09549	471.496216
274.111603	581.731567
275.081757	40.262154
280.144165	85.376602
285.100067	85.399719
286.109741	286.120361
288.100922	8655.288086
289.076874	18.049738
289.114441	251.140213
289.376587	18.109924
294.159943	150.549545
298.110779	515.622192
300.12793	192.103378
302.10553	3473.318604
302.114288	444.227173
303.124176	119.74144
304.091553	88.484291
304.100189	261.401978
314.104797	54.568184
316.11734	177.880814
318.136749	347.299927
330.139893	141.049805
332.118378	482.565369
334.111938	56.443604
354.19162	927.590027
390.168915	14283.540039
489.920624	58.995419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221797
PEPMASS=430.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GNF-6702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1
INCHI=InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)
INCHIAUX=WXZFCGRYVWYYTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221797
SCANS=10314
55.017662	35.550442
68.049164	147.552963
96.044128	423.977905
98.059525	317.584442
156.056076	79.320236
333.091003	446.1651
389.116364	22.937809
430.13974	645.267822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221798
PEPMASS=565.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valnemulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)
INCHIAUX=LLYYNOVSVPBRGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221798
SCANS=10315
39.023849	106.93293
41.039684	75.336319
43.0187	245.723938
43.054279	84.176094
46.029041	94.79805
55.017353	126.705376
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85.06414	142.356537
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93.06955	1524.764893
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100.075348	6724.962402
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101.041649	7762.824219
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103.037689	234.116455
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111.080086	454.844971
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117.101776	801.610535
119.085251	2422.487793
121.065109	405.005341
121.101013	2379.651855
123.079987	562.647888
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129.036591	3770.817871
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131.085373	850.812317
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145.100784	1482.641724
146.062576	87.091553
147.047256	10656.94043
147.056656	94.850594
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149.042679	382.39212
149.0961	1613.057373
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150.138702	78.21698
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154.123657	121.565887
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164.073776	9022.333008
165.072281	100.578224
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169.101151	400.816956
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175.111832	904.990234
175.148193	766.973145
176.11908	97.072952
177.127274	1196.093872
177.165192	205.203156
179.142715	201.00235
183.116959	305.138947
185.13208	366.930664
187.113205	251.96402
187.148224	680.182373
189.12706	441.378143
191.143723	255.288315
193.123856	101.236855
193.157257	157.578903
197.127701	81.037277
197.132797	265.275726
199.148987	291.074402
200.107697	108.03801
201.127274	143.194565
201.164169	313.262878
203.143036	627.731995
203.180222	146.031143
205.12149	95.841019
205.159378	201.722412
211.148102	470.137054
215.143677	369.245819
215.178665	248.972931
217.157135	306.045166
219.138992	84.873924
221.153	462.60611
225.162552	179.38089
227.17926	506.248383
228.100891	73.732231
228.105911	185.508514
229.159317	301.254517
229.195084	482.325195
231.174866	121.828041
233.153351	275.269043
233.193024	116.827652
239.181732	142.442245
241.194672	176.478531
243.176514	102.908844
245.133392	73.38517
245.189667	1287.384399
246.115723	82.58873
247.167999	104.552132
257.225067	402.608704
263.142334	16459.412109
263.158569	73.66452
267.211517	814.583923
275.236511	124.581474
285.22168	1339.379883
303.227142	163.393036
303.231781	326.093872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221799
PEPMASS=358.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amicibone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2
INCHIAUX=JGAVKVSEQOCHBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221799
SCANS=10316
44.049679	121.621727
55.053772	622.667603
56.050194	48.78083
58.066124	113.587326
70.066032	41.885223
72.080101	251.492477
72.087135	29.363214
83.085159	68.212418
91.053543	267.205048
126.126968	1974.097778
358.237762	45.936684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221800
PEPMASS=445.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NITROMIFENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1
INCHI=InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3
INCHIAUX=MFKMXUFMHOCZHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221800
SCANS=10317
42.034111	267.887573
44.050041	292.430389
55.054138	596.759216
56.04945	2285.407471
58.065113	318.417786
68.049736	55.336575
69.069733	852.045715
70.065063	8793.827148
70.077728	88.544952
71.072815	7127.600586
71.077827	48.272732
72.078918	218.476883
84.08046	342.208435
96.081055	347.13916
98.085014	49.050972
98.096184	17103.273438
98.109077	101.699265
98.653343	25.628973
98.802277	10.782231
99.041512	14.32937
99.092911	105.805885
107.049973	24.903374
135.046509	89.70974
147.042313	42.011353
191.124359	37.827221
191.130737	371.122955
209.090515	41.678921
289.120331	154.692276
292.172668	34.928677
294.103668	43.408859
296.121063	64.559372
301.121979	213.528168
302.12854	709.059753
312.114929	62.094585
322.182617	80.679222
323.183563	35.025852
326.17627	334.114197
327.127594	31.400396
327.139099	396.608521
398.211945	2705.791992
398.228668	32.897175
445.208038	26.391647
445.213409	428.276886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221801
PEPMASS=616.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=793669-59-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
INCHI=InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)
INCHIAUX=UPEGZTKVOGNGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221801
SCANS=10318
45.032104	119.587662
55.05394	2493.980957
56.049595	775.77887
57.03307	244.589874
65.038452	277.630829
67.053314	148.639008
71.048317	519.68811
74.059868	637.65155
79.053398	461.435242
80.048935	547.410156
81.069443	5621.827637
82.064377	10255.238281
82.074638	202.013657
87.079948	69.095596
97.063927	206.328201
98.057907	166.325546
99.078308	89.708366
100.075073	11542.380859
100.087418	145.694717
100.907104	26.26652
101.071426	146.357712
109.064217	1034.183472
114.090904	21483.333984
114.103722	173.284576
114.67054	17.706167
114.686592	23.6674
127.074249	344.569611
130.085999	211.675232
131.075363	55.412334
132.011414	131.88591
132.079544	1875.006226
132.101624	34036.101562
132.114395	645.794739
133.088669	190.462845
133.292603	28.225552
158.028595	76.30529
158.059311	41918.15625
158.074478	1077.477783
158.16774	34.601322
158.423798	54.961235
158.431168	61.148018
198.089981	89.293831
432.08493	78.733482
460.101593	95.0
472.118805	1869.86731
474.118469	1132.345703
490.128754	1933.056641
492.123016	1065.664917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221802
PEPMASS=385.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162054-19-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
INCHI=InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
INCHIAUX=JHBIMJKLBUMNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221802
SCANS=10319
69.069138	56.630096
77.039307	112.35865
78.983704	145.021942
120.036392	162.260483
122.040031	85.315331
165.037766	240.184814
237.080597	106.0
285.064972	264.576935
286.070709	566.529358
305.070221	1008.842224
306.077667	2123.125732
322.067627	89.728271
365.056244	4087.533203
385.062225	5630.77832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221803
PEPMASS=565.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H30F6N4O/c1-18-10-6-7-11-22(18)24-23(17-36-26(37-24)39-12-8-5-9-13-39)38(4)25(40)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-7,10-11,14-17H,5,8-9,12-13H2,1-4H3
INCHIAUX=SSBIBHMZNPFNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221803
SCANS=10320
54.575867	11.0
97.10128	141.0
97.834702	55.0
121.097984	99.0
123.079796	138.0
128.049591	125.0
139.075897	128.0
151.145874	129.0
181.101654	90.0
181.129135	97.0
191.132767	62.0
199.098251	65.0
230.161301	13.0
255.059158	66.0
267.1604	141.0
270.159027	187.0
281.1828	119.0
284.190491	86.0
309.167816	75.0
545.399963	65.0
560.3302	97.0
565.237854	3858.05835
565.27002	171.0
566.178589	55.0
566.208496	27.0
567.26886	119.040817
567.517273	13.0
568.164795	35.0
568.202209	40.0
568.745178	32.0
569.490784	11.0
569.610779	26.0
572.06488	44.0
575.41687	99.0
980.753296	11.0
997.52301	91.0
1022.343872	11.0
1130.331055	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221804
PEPMASS=469.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221804
SCANS=10321
28.284302	11.0
30.775915	11.0
53.576836	126.0
57.034084	339.0
57.03846	128.0
57.884941	11.0
61.028557	173.0
64.29055	11.0
65.03949	97.0
68.997452	324.642853
89.037834	87.0
103.053879	126.0
107.049141	87.0
111.04258	131.0
115.051865	78.0
116.632401	11.0
117.068726	98.0
118.710922	11.0
121.063416	21.0
147.045792	98.0
149.061935	86.0
149.641602	77.0
161.060089	65.0
163.039459	94.0
175.034409	111.0
179.036224	107.0
180.316238	11.0
195.943985	11.0
206.02507	153.0
207.028717	2345.901367
207.077118	22.0
211.921387	34.0
217.050674	172.0
219.031235	101.0
220.822357	43.0
245.0457	1442.604492
246.688522	13.0
263.057587	366.0
265.999878	53.0
266.115173	11.0
282.258331	20.0
377.177887	76.0
398.687469	11.0
599.497009	11.0
614.65863	11.0
662.645081	11.0
730.285339	11.0
742.56012	11.0
746.657227	11.0
933.402466	11.0
1159.741455	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221805
PEPMASS=491.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221805
SCANS=10322
104.791046	10.362238
491.058228	800.408264
494.106049	10.336359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221806
PEPMASS=377.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3398488 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1
INCHI=InChI=1S/C19H32N6O2/c1-2-3-13-27-18-23-16(20)15-17(24-18)25(19(26)22-15)12-6-4-5-7-14-8-10-21-11-9-14/h14,21H,2-13H2,1H3,(H,22,26)(H2,20,23,24)
INCHIAUX=SUMKUTZWHWYBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221806
SCANS=10323
39.023506	149.539536
41.03838	99.538734
42.034328	64.489944
44.05014	436.507355
55.05423	168.813843
56.048828	833.422485
57.070667	152.843048
67.053497	213.391678
69.069481	705.492859
70.064484	443.365448
79.053688	165.905884
81.069908	173.243484
82.040901	133.062393
82.064217	165.768158
83.086021	188.541718
84.080658	788.463623
97.050186	160.917175
98.033646	120.259293
98.09684	550.737305
107.059471	48.386211
108.080917	88.372231
112.111526	810.616272
112.119812	58.552456
125.045441	1972.130737
126.126762	90.90654
139.06076	63.855373
140.055573	36.57172
140.143616	232.441147
150.127533	55.194798
152.143646	142.328537
154.159332	1351.440552
168.050491	945.758606
168.172256	134.097305
179.154816	75.460442
180.047577	34.104961
181.169785	3196.75
181.936127	12.883807
182.170029	132.141586
210.221619	221.808121
224.115326	105.769119
235.189819	77.171318
237.235565	124.230515
251.187714	247.969696
251.208481	55.176907
261.170441	70.217873
278.198547	1613.164917
291.256683	36.100868
292.179016	132.726349
303.19278	121.24382
304.176971	67.340469
307.255035	61.596523
319.187714	438.396179
321.203247	5179.384766
321.227234	97.073029
334.260956	523.209595
375.249481	184.528687
375.259888	72.397217
377.266266	2522.804199
378.265381	444.790741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221807
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A3JKN6VL4T [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1
INCHI=InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3
INCHIAUX=HGAQACVANZGWKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221807
SCANS=10324
39.023869	45.456921
42.033298	179.773071
43.018147	67.257919
43.027969	71.337761
55.053715	53.894821
59.012589	698.812317
59.048626	127.537323
65.037758	116.482727
77.038162	2627.645752
79.054222	961.872559
80.048523	66.422432
89.036911	144.886887
90.045982	622.055359
91.054054	4612.611816
93.069702	1330.828003
95.049446	127.612968
95.053108	81.351433
103.053848	8809.214844
103.062614	142.08844
103.125633	35.104752
104.535675	32.47411
105.032448	277.78302
105.045097	48.281872
105.069504	7401.057617
105.075821	136.386932
106.091675	42.672508
115.054176	535.595398
117.069962	833.299377
118.041016	1129.977051
118.064186	170.637283
118.517509	20.450781
120.080513	15171.507812
120.090828	150.003281
121.064514	21923.279297
121.077286	161.055435
131.071609	64.199989
135.080917	88.49691
145.06395	911.104614
145.073059	153.702469
149.059586	28948.980469
149.07225	177.092697
150.009689	11.916439
177.091476	1256.338989
204.100052	124.156303
296.16394	1071.565552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221808
PEPMASS=506.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-9788 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
INCHI=InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
INCHIAUX=GERNFWKTMKWULM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221808
SCANS=10325
50.921638	11.0
67.027878	94.0
82.052078	130.0
84.054474	132.0
96.080971	110.0
108.057381	95.0
124.069733	128.0
151.082169	95.0
177.087143	105.0
204.111938	214.0
207.133636	88.0
219.134995	1012.0
222.018921	55.0
232.140823	88.0
273.180267	2265.083252
274.194611	310.006653
303.217865	140.0
506.282837	570.957642
510.018341	40.0
536.967285	11.0
646.404053	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221809
PEPMASS=527.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=159634-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)
INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221809
SCANS=10326
43.042946	125.0
58.064732	1619.0
58.071503	121.0
58.507977	21.0
115.051872	61.0
131.070786	79.0
131.077972	92.0
131.085495	303.0
148.113174	194.0
233.166138	75.0
267.116333	490.0
293.094482	40.0
777.237244	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221810
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=159634-54-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)
INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221810
SCANS=10327
256.152344	36.524632
469.262634	31.855242
470.261261	331.151154
470.267395	38.26107
549.251831	646.318726
550.25061	46.619637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221811
PEPMASS=537.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglemilast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12
INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221811
SCANS=10328
80.948967	33.329338
537.98407	12.862279
539.978882	69.04924
539.985901	33.801277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221812
PEPMASS=515.999
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglemilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12
INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221812
SCANS=10329
126.044357	56.72279
163.966949	294.947113
165.962753	170.096939
181.053574	99.330452
247.045258	527.176819
275.038544	1424.673218
275.048126	24.973536
292.039551	49.248909
304.025208	33.87212
326.02948	62.222855
353.431213	57.467556
354.014252	12.282911
354.024139	14884.870117
354.037384	56.849884
354.044403	41.028046
355.020386	18.789663
401.034363	51.841045
480.02179	168.802658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221813
PEPMASS=316.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1
INCHI=InChI=1S/C18H18FNO3/c1-13(20(22)14(2)21)9-10-15-5-3-7-17(11-15)23-18-8-4-6-16(19)12-18/h3-13,22H,1-2H3
INCHIAUX=ROLMDGGNNSNZMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221813
SCANS=10330
43.017189	103.822037
60.044022	640.473511
91.053566	103.545547
115.054352	696.836426
129.069916	1156.268188
130.076859	2397.592041
199.056152	79.487289
241.100403	241.826263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221814
PEPMASS=432.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glenvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1
INCHI=InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3
INCHIAUX=LJIZUXQINHXGAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221814
SCANS=10331
41.038353	177.179855
43.01786	1164.356567
43.054279	123.757385
55.053452	99.161522
57.033718	125.053505
67.054413	197.440323
69.03315	96.15007
71.012344	2541.565186
71.047798	96.041809
79.05394	126.118477
89.023857	525.414734
91.052872	393.448669
103.054741	174.7995
104.049194	606.803833
105.067261	138.761002
106.065819	440.458588
109.043236	429.331543
129.069626	408.905212
147.060135	277.766388
159.060364	109.066254
165.069641	71.409096
177.068924	138.148285
180.080109	51.43634
183.058716	189.26532
184.066742	236.718613
193.092377	107.765419
196.06813	189.365494
198.072098	50.513474
211.094116	60.612286
235.094376	73.462593
236.087189	185.866547
247.090683	194.12439
262.102203	265.905182
263.11084	161.39949
274.106628	136.540176
276.112244	340.208313
277.123657	86.685509
278.15799	70.324814
286.105133	155.4216
287.110474	1174.683838
298.104004	119.353729
299.10849	157.618286
300.119019	3246.758301
302.111542	142.681656
302.133911	16206.462891
302.153839	112.054558
312.119507	422.613495
313.12558	362.270172
314.134399	4948.073242
317.147827	46.802727
318.166504	212.464096
324.116516	56.761581
325.123901	74.000565
326.129944	701.876709
327.141479	372.843079
328.137329	175.754349
328.14978	2991.268066
329.145996	57.385372
330.119965	190.104553
330.130005	673.305054
330.141327	109.539551
330.154327	46.443779
331.120544	62.959949
331.130829	157.100128
339.141724	50.109879
340.143829	147.874634
340.150299	368.541779
341.155884	412.226929
342.161133	111.850945
344.11972	81.747154
344.160339	223.889984
344.181335	32159.527344
344.203491	164.222183
345.172913	81.215271
345.206116	51.135742
346.1604	651.501831
347.171387	96.463081
352.150665	134.869827
354.130341	124.534302
354.165894	1266.017944
359.162842	80.737679
360.171753	77.838226
362.154236	270.559174
368.1828	453.099426
369.188904	86.508682
370.197113	670.27002
371.199249	439.652283
372.131714	63.770733
372.141937	251.437531
372.175842	5368.147949
372.21225	50.050476
373.148956	74.737968
388.206909	1815.458984
390.15332	193.240372
390.185638	90.37606
396.177673	260.359406
404.200867	249.990341
414.186035	4063.420166
431.273895	61.035526
431.506683	67.806839
431.787323	60.973724
432.109497	73.906281
432.125824	74.645073
432.144226	84.988228
432.158234	189.081329
432.197571	161992.984375
432.222137	8733.852539
432.378143	71.609589
432.813385	506.734955
432.969482	55.18338
433.53006	60.542103
433.984406	52.419899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221815
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221815
SCANS=10332
43.017506	118.83403
53.038624	154.306625
55.054043	3817.983154
55.061489	73.004387
67.05365	420.617218
69.06945	213.680893
77.038971	772.226624
79.053947	5428.043945
80.051765	90.222961
81.034576	235.961304
81.069267	7604.324219
81.079346	208.229904
85.010262	108.60183
94.064461	542.085022
95.04921	98.93367
96.056343	70.448166
97.010307	2187.126953
97.101006	4091.237793
97.949089	44.674347
106.065193	58.265408
107.049141	234.14621
111.080399	11484.290039
115.055237	101.582085
117.068893	284.955261
122.059807	1240.870117
123.027458	256.557526
125.042908	180.429321
129.071106	225.906357
135.02655	117.197868
138.038193	81.777664
141.068542	192.62648
145.089218	255.259521
151.043381	63.134033
151.056808	166.377243
154.085953	117.047844
156.083664	94.218918
165.072632	2065.520508
165.083496	211.621857
176.052338	135.997192
178.032043	156.830185
178.071548	362.453522
180.085022	409.887177
190.069077	225.291626
192.07988	352.184692
197.118927	402.823486
197.124374	29.833508
199.056137	95.249367
206.063873	3945.909668
217.091446	70.715729
218.062408	480.869598
218.093292	69.550049
218.101746	142.897522
226.152084	24.596394
227.093094	91.628334
230.100159	182.188293
232.082016	601.845276
235.133453	102.105003
240.084808	608.467346
242.099411	2138.340332
244.078217	981.450684
244.085556	27.56119
244.116974	155.989288
252.133698	131.119812
258.095001	1382.393311
258.131317	2789.38208
268.116089	5379.662109
268.154022	50.920319
270.112457	333.309509
272.110474	408.734375
284.108704	33.363621
286.113312	76.538269
286.126099	24422.96875
287.794769	10.342424
288.066589	29.637068
290.159698	444.238983
300.141479	20908.169922
300.1604	223.789322
318.151855	10667.921875
318.167725	160.054169
318.999542	14.711883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221816
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221816
SCANS=10333
53.037998	83.130409
77.038689	181.847824
79.054047	635.632751
81.069504	1413.144043
94.06678	137.152832
97.009987	98.975693
111.080154	2789.852783
123.06118	87.998116
165.07193	228.378662
206.062897	285.362213
208.079559	135.393967
242.100342	220.637466
258.13266	197.052704
268.115814	540.805054
286.127197	2487.995605
300.142059	2791.602295
318.151703	2599.679932
340.136719	284.823578
439.249268	55.50502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221817
PEPMASS=457.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=BHNFJIKHRDWGLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221817
SCANS=10334
55.054459	13.946343
59.059868	26.386923
69.069695	17.179371
81.069122	10.411387
121.099716	21.577627
456.269257	20.118317
456.363525	18.24563
457.334808	10.54083
457.349426	884.244019
458.28125	16.721983
458.339081	22.075714
458.348816	96.580658
458.368652	38.191021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221818
PEPMASS=475.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL287614 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
INCHI=InChI=1S/C22H30N6O4S/c1-16-7-8-19(26-33(31,32)15-18-5-3-2-4-6-18)21(30)28(16)14-20(29)25-13-17-9-11-27(12-10-17)22(23)24/h2-8,17,26H,9-15H2,1H3,(H3,23,24)(H,25,29)
INCHIAUX=HKBQMUGJGVGZIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221818
SCANS=10335
43.029179	47.976234
56.050262	98.72348
56.055771	80.648392
63.88652	37.148632
67.054718	89.878754
70.065361	101.082603
71.060921	80.554703
72.055344	423.101807
72.068939	62.98119
73.063591	579.472717
81.070366	159.787537
84.055672	771.267151
84.081711	152.731827
86.071358	560.910034
88.087639	480.411469
91.054184	1533.681763
91.064598	89.47522
94.06366	147.02449
95.072845	268.583801
98.071281	154.791977
98.096413	638.833435
99.079353	520.082397
109.051308	27.519321
112.087234	94.835266
113.094788	62.376736
123.089951	211.724426
124.075211	133.522491
126.102104	6038.541992
127.020027	27.826612
127.088028	79.880669
127.104591	62.631237
136.063538	1575.440308
138.103363	199.162781
140.118134	1524.664917
141.101776	2147.944824
153.112671	303.696075
155.091888	60.440357
155.128265	788.846863
157.144333	557.799011
164.058121	1931.143921
164.08194	58.388069
165.066574	3565.554443
166.09462	164.105484
181.083237	211.275711
183.124054	15091.857422
196.134521	66.051903
197.105438	81.278328
227.114746	128.239456
255.113602	3147.891357
255.13327	18.962742
259.157715	38.865185
277.165039	338.318817
296.447113	27.565384
299.667297	11.81473
303.169586	892.915039
303.18866	49.704201
305.172546	583.141724
319.060425	103.681602
319.074707	1370.697266
319.187134	136.217361
319.194	83.274239
320.178528	58.381874
320.195465	22226.548828
320.214691	191.554886
321.157959	30.651531
321.823853	16.124891
322.476227	18.625593
367.149017	70.717621
394.223236	99.774902
411.249329	631.108032
475.087891	14.912854
475.212677	11382.386719
475.250946	60.92128
476.179138	32.56739
476.244324	73.557541
476.679657	14.591679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221819
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221819
SCANS=10336
67.041595	84.34684
135.050644	215.669861
142.063431	153.498215
143.073929	357.31192
169.075897	2878.657227
170.083939	28125.560547
170.109497	92.507347
170.928482	37.357967
170.960205	11.621772
171.105255	95.243546
171.113754	10.378228
171.931641	19.699244
174.070282	175.085037
184.05658	239.75737
201.082199	6570.992676
201.10318	54.066341
201.751633	14.538735
280.067993	7169.172363
282.061951	145.094162
449.142944	879.457764
629.74646	10.621772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221820
PEPMASS=505.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nn(C)c2c1[nH]c(-c1c(OCC)ccc(S(=O)(=O)N3CCN(CCO)CC3)c1)nc2=O
INCHI=InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)
INCHIAUX=NEYKRKVLEWKOBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221820
SCANS=10337
23.053226	45.297157
42.034439	294.090698
44.049507	924.966919
55.041725	74.772514
56.0495	2778.408691
56.057949	18.366287
58.065392	3572.667725
58.074673	95.954086
58.672604	15.858009
58.87748	23.566957
68.049171	299.122803
70.052544	45.007378
70.065269	3935.908691
70.074799	75.810616
71.060478	165.572754
71.073135	133.33429
72.045029	164.14325
72.080528	239.34761
74.05999	519.238586
82.05323	71.877136
82.06591	202.741501
83.059891	293.48114
83.072044	215.275177
84.068207	2720.12793
84.080719	405.778748
85.076187	342.09314
85.08947	112.615097
86.009796	16.230656
86.060364	388.975159
88.075737	3738.651367
88.083206	105.480263
97.076218	1858.05542
98.084717	237.74205
99.016434	73.476181
99.024025	61.171558
99.049706	35.736477
99.057358	64.220963
99.080086	62.370529
99.091728	40659.238281
99.103806	288.589569
99.160934	28.159172
99.188622	10.930091
99.381226	35.889858
99.709671	21.861353
99.731789	21.524908
99.775467	17.814831
99.789421	28.022539
99.801201	14.987868
99.814232	12.557221
100.011833	17.493347
100.075974	1118.443848
100.088661	98.537262
100.099342	1110.549194
100.293983	13.162449
111.08654	91.994881
111.091454	1035.20813
112.099419	1840.024902
127.08651	383.943268
129.10199	3554.376709
129.117401	23.669121
130.110535	171.013809
131.119507	123.57473
136.04982	74.076256
166.097366	127.804253
193.064438	100.31926
282.105743	31.941275
282.111389	31.270884
283.119904	672.49054
283.130188	81.771675
284.138184	44.186729
297.13446	46.264717
299.113251	333.182922
311.141083	56.424732
311.150482	1699.374878
312.160309	205.205475
313.1716	69.375496
327.138824	103.32563
329.159576	214.381454
331.089142	75.093803
341.11499	40.079617
354.192078	92.431786
359.116119	34.43251
361.132538	40.106472
375.1138	106.313522
377.127197	864.504456
378.135284	61.707607
391.141174	11.549679
393.122162	116.859024
423.243195	51.275249
424.25351	70.168007
445.161987	112.932274
445.166748	54.123192
461.199524	885.548706
487.213104	5257.166992
487.259888	30.605165
487.286621	32.528309
487.331787	13.30506
487.994385	13.372195
488.235901	50.957909
488.283966	44.526192
489.158356	22.2866
489.210419	106.533203
503.212982	62.989517
505.084991	27.478569
505.204498	236.310837
505.222717	11858.920898
505.252441	102.10807
505.292358	23.424864
505.916992	23.277225
506.207245	20.530796
506.251129	30.06707
506.906006	16.224716
507.264954	17.235704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221821
PEPMASS=416.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-82 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2C(=O)N(CCC3CCN(Cc4ccccc4)CC3)Cc2nc2ccccc12
INCHI=InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
INCHIAUX=UQMVECQBCVBXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221821
SCANS=10338
56.049637	122.246277
65.038292	146.98468
70.06636	24.980545
82.065521	94.257927
91.054108	7199.519531
91.063591	51.983288
91.069313	46.021976
110.095589	185.119415
112.112175	32.838341
126.128967	25.323534
202.160034	207.168701
213.10347	42.463627
215.080933	42.487904
227.081772	94.801697
265.135406	47.139149
269.127075	27.790066
292.146332	23.782314
307.142426	67.637901
324.171539	834.248718
414.221497	20.558594
416.233002	1609.946411
416.267212	46.875328
417.287323	20.16468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221822
PEPMASS=375.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evocalcet [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12
INCHI=InChI=1S/C24H26N2O2/c1-17(22-8-4-6-19-5-2-3-7-23(19)22)25-20-13-14-26(16-20)21-11-9-18(10-12-21)15-24(27)28/h2-12,17,20,25H,13-16H2,1H3,(H,27,28)
INCHIAUX=RZNUIYPHQFXBAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221822
SCANS=10339
20.03142	18.010994
23.931643	28.212763
29.566401	25.232668
34.76701	18.155743
35.038513	32.965282
56.05019	149.284836
58.066875	18.059622
59.642838	27.014791
68.049973	71.855377
70.065926	104.539734
77.03878	1115.343506
77.048378	39.675217
79.054459	237.223236
89.037529	63.7281
90.048401	37.03828
91.054214	85.837685
96.932411	38.254387
106.046776	32.572224
106.065163	48.398186
107.048004	23.037632
108.043854	41.396626
115.054001	3602.02002
115.064774	76.829681
115.073952	15.893777
117.033104	38.500572
117.069557	62.155914
118.063583	40.109802
120.081657	28.668394
127.054192	1476.065796
128.069153	62.738289
129.069702	4536.532227
129.079666	76.210228
130.064545	1191.249268
141.071167	35.337509
143.072723	120.865257
144.08049	89.567886
145.064896	142.431473
145.089478	86.513161
146.068039	16.602266
152.062637	163.745056
153.057617	33.425823
153.069855	8197.389648
154.087448	21.229673
154.847092	16.637199
154.853378	17.380638
154.865082	28.667973
154.875488	57.887901
154.906769	24.762583
155.012527	69.853249
155.045822	29.101595
155.052261	54.962494
155.060638	345.672058
155.068619	40.983635
155.073486	101.595963
155.085663	91790.3125
155.100372	916.179138
155.191101	16.563663
155.271866	28.559168
155.316223	20.910788
155.345657	16.944817
155.429932	16.841501
155.446793	132.187393
155.454605	158.367218
155.466339	23.071119
155.729385	20.666288
155.78273	21.45336
155.813141	22.212749
155.829788	17.001104
155.846817	17.444794
155.876404	19.565094
155.952423	28.777863
155.965485	16.136019
155.971329	29.898069
155.980286	19.105864
156.013718	14.654012
156.04451	16.290339
156.063629	29.053827
156.079391	194.696075
156.228714	29.751659
156.357925	17.559338
156.420151	26.657021
156.526489	19.196638
156.593445	15.608047
156.692932	21.348812
156.782867	22.809576
156.878372	17.018913
157.062378	18.9165
157.084702	76.343979
157.09697	46.790245
157.261902	18.848394
158.182709	16.859217
159.103867	441.69873
160.09993	155.738983
162.055496	140.696808
162.060684	26.232561
163.049072	69.026497
164.070282	780.205627
176.070938	84.577011
178.08699	44.196609
186.091476	38.305878
193.097549	144.736557
194.103867	53.552814
202.087189	679.136353
202.1185	19.957508
204.101791	6630.078125
204.117401	118.70414
205.096893	30.034088
206.834763	14.731157
219.11377	652.71521
220.12413	31.344053
221.128632	3454.202881
222.136505	19.382574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221823
PEPMASS=506.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S-9788 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNc1nc(NCC=C)nc(N2CCC(NCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
INCHI=InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)
INCHIAUX=GERNFWKTMKWULM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221823
SCANS=10340
70.065445	87.91156
82.065849	31.73354
83.059898	47.129963
94.067192	11.590069
108.055786	80.774071
112.087227	26.259829
121.043068	31.500536
135.066345	15.868352
137.080414	19.574152
148.085236	70.277916
150.075928	18.385309
151.084198	36.725903
177.088638	30.370878
190.110779	12.675618
191.105591	57.44545
191.126801	16.228302
193.117859	40.920673
197.074051	22.173838
217.119553	23.058332
217.123672	29.305454
219.135605	505.42157
232.139603	69.629501
246.148209	22.275448
246.158066	12.359797
259.168823	22.121429
273.170471	40.044651
273.182678	1362.434082
274.192047	252.436554
275.823792	11.598145
495.362122	12.216464
506.283569	404.396393
507.299988	51.125748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221824
PEPMASS=390.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP-695 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21
INCHI=InChI=1S/C19H24ClN5O2/c1-11-6-12(2)17(15(20)7-11)22-19-18-16(8-13(3)21-19)25(24-23-18)14(9-26-4)10-27-5/h6-8,14H,9-10H2,1-5H3,(H,21,22)
INCHIAUX=ZQDGDIAWYBGDRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221824
SCANS=10341
30.018297	67.704453
37.006218	49.302731
39.022652	106.839096
41.038673	269.191498
45.033779	4661.270996
45.040588	65.961205
66.033958	116.407402
68.049904	226.383423
71.04892	988.37738
73.065056	208.265671
78.033165	189.992966
79.028656	363.742157
79.054008	53.074806
81.056671	192.883743
91.054176	55.914291
93.044861	130.204605
94.065636	107.89595
95.060249	966.759155
95.073517	54.554626
96.043564	52.383667
97.052086	100.908493
103.028885	101.842163
105.044762	35.490913
105.069687	352.769989
118.065758	168.565018
120.055489	4873.02832
120.080193	42.354378
121.063797	114.255249
127.03096	51.695438
128.049713	29.065016
128.063904	29.27009
129.067139	45.824013
131.072311	148.720306
133.076187	86.661842
139.031311	188.526398
144.080566	73.897247
154.041031	380.909515
156.081711	508.219513
157.075348	68.552399
161.07077	60.349068
169.081497	41.872086
170.100723	23.77788
182.084961	130.237625
183.092194	190.189178
192.067184	146.932495
196.097961	51.646378
197.109512	186.557114
207.09346	558.629272
208.085938	276.262268
209.095505	750.029968
210.114243	278.525146
222.114151	83.803711
224.11795	2522.372559
225.139954	68.506882
227.120209	55.108734
234.099533	43.633469
236.118851	277.412994
238.134766	357.966919
239.11438	60.966526
240.111633	62.145596
244.070602	81.279175
245.071365	883.971558
247.06572	79.25354
248.117264	41.620548
249.114029	40.766495
250.122726	22.508053
250.13356	358.487762
252.124634	972.447693
252.137512	44.265888
252.147385	132.863647
253.118698	92.180428
258.073425	47.631977
258.078735	93.340714
259.087128	675.854675
260.095795	108.377548
261.082764	85.893829
261.110565	45.918446
262.086945	199.688141
262.112946	185.549286
262.13681	364.922333
264.15329	67.485001
266.128113	589.419373
266.141693	171.348206
270.080292	29.000124
272.093536	424.310883
274.105408	155.862183
274.112518	503.549255
280.146576	149.705307
282.15744	193.933609
282.163757	135.498718
283.088348	68.775497
284.09317	32.578217
286.110626	339.203033
288.081238	54.959076
288.090515	175.460754
288.101166	8899.897461
288.128357	131.689026
289.096649	52.507244
294.152069	98.273895
294.160828	235.305725
296.139587	39.63773
298.110596	269.146393
299.106598	51.373074
300.10788	61.369869
300.12616	177.796814
300.138977	30.220881
302.082306	30.56115
302.105042	3196.930908
302.119598	118.146935
302.135803	50.69606
302.142944	26.569992
303.119507	142.618942
315.117126	40.606441
316.117065	98.78595
316.124054	90.919579
317.13443	43.528236
318.134033	286.219147
318.149994	46.594517
326.188049	88.865555
328.200256	33.136871
330.138184	220.700027
332.111694	184.98436
332.118835	165.863907
332.140045	41.503471
332.149994	20.079155
346.123047	57.531422
346.142548	23.214602
354.194214	980.911316
355.200073	60.349857
358.141937	76.512489
362.163391	249.246002
390.168793	13842.807617
390.185364	91.198112
390.192291	82.529327
391.462799	43.173725
392.151825	34.017048
392.195251	38.494396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221825
PEPMASS=430.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GNF-6702 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5ccccn5)cnc4n3)c(F)cc2)o1
INCHI=InChI=1S/C22H16FN7O2/c1-12-19(32-13(2)26-12)21(31)27-15-6-7-17(23)16(9-15)20-28-22-25-10-14(11-30(22)29-20)18-5-3-4-8-24-18/h3-11H,1-2H3,(H,27,31)
INCHIAUX=WXZFCGRYVWYYTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221825
SCANS=10342
68.049477	196.722565
70.06633	44.230453
96.044907	243.007431
98.060143	139.543594
124.040184	62.431049
129.044113	57.672485
137.056854	28.943243
331.10434	42.815819
333.089691	221.42392
430.141113	627.538757
431.153534	34.286041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221826
PEPMASS=565.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valnemulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)
INCHIAUX=LLYYNOVSVPBRGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221826
SCANS=10343
41.041279	80.271339
43.018147	226.94928
55.018417	75.521141
55.054527	2071.9021
55.059666	77.149178
57.033897	235.004898
57.069954	355.634735
58.995884	257.520264
67.054359	862.999146
69.033798	138.401001
69.070038	846.117981
71.049767	162.202774
71.085304	70.965195
72.080994	15688.320312
72.086945	165.704163
72.091881	116.407898
73.064346	87.418472
74.990326	78.088081
77.039276	98.813354
79.05426	1086.127808
81.07003	4329.60498
83.048897	363.625244
83.085739	515.951782
85.065147	188.593124
91.054543	370.055328
93.000214	368.489532
93.070168	1194.963867
95.049797	158.445099
95.085541	1912.835205
97.064537	435.981964
97.10083	383.106049
98.060234	100.59919
99.044426	516.809937
100.075569	5848.179688
100.086761	80.213692
101.041855	6209.617188
101.047569	79.947166
103.037468	223.219513
105.069954	1236.145142
107.048759	86.812653
107.085472	2019.911255
109.065292	390.431
109.101311	1495.107544
109.108711	110.170204
111.080399	230.29834
117.069992	331.947693
117.101852	556.336426
119.085342	2329.80835
121.065491	253.674759
121.101059	1309.248169
123.080109	461.842957
123.117554	545.826355
125.095253	407.338165
129.036942	2922.04248
129.068848	146.958069
131.032227	214.45842
131.085739	640.935181
133.101379	1989.894897
135.08049	599.606384
135.115585	353.446564
135.119705	159.329117
137.094849	248.749405
137.133514	202.942169
139.075851	148.81781
141.091476	70.182892
142.078415	127.41452
143.086258	346.384918
145.10141	1206.459351
147.047256	9795.069336
147.059357	69.132576
147.079071	217.47464
147.116913	1179.80835
148.046219	121.743576
149.043427	495.034088
149.096207	1193.731567
149.132278	470.242126
154.122757	73.583336
155.083694	99.348297
157.100693	446.251434
159.079819	72.608833
159.116104	996.676819
161.096542	419.112335
161.131516	633.650024
162.139542	106.783325
163.112091	3183.106201
163.148697	240.039612
164.073746	8021.625488
165.127426	323.899292
166.07135	171.598694
169.100052	238.015396
171.117493	676.612549
171.149338	3550.233154
173.094452	115.117874
173.131668	556.421387
173.138809	97.874001
175.111954	602.052124
175.147705	538.618042
177.12735	1084.202148
179.142654	87.55719
183.117798	230.183899
185.131592	555.348816
187.111572	91.116531
187.148315	541.519897
189.128448	390.372742
189.162857	143.877029
191.143845	269.597473
193.122589	72.443336
193.160736	72.33329
197.132034	344.124237
199.146408	159.618149
200.10997	69.095207
201.128113	100.439865
201.164108	400.079071
203.143097	464.421387
203.179443	107.3461
205.159744	133.516953
211.148102	394.286438
213.163422	183.55246
215.141296	243.781174
215.179306	230.138474
217.156219	71.938065
217.159851	123.879822
221.153381	483.623962
225.163467	125.692223
227.178665	390.252441
228.106277	285.929718
229.158127	231.624847
229.195618	377.530884
233.15506	67.57872
233.191284	83.031326
234.157196	83.364494
235.171036	107.687508
239.179504	97.123428
241.194016	133.336395
245.133102	101.150139
245.190857	923.812866
246.115143	136.3452
247.169373	120.462952
257.219818	85.289467
257.227173	395.07962
259.207733	107.90934
263.14209	14542.066406
263.161194	69.555878
265.138763	734.239502
267.211548	1003.533447
275.236359	84.537193
285.221954	1279.749023
286.233337	70.768715
303.222473	103.113152
303.233643	590.454285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221827
PEPMASS=358.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amicibone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1
INCHI=InChI=1S/C22H31NO3/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19/h3-5,10-11H,1-2,6-9,12-18H2
INCHIAUX=JGAVKVSEQOCHBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221827
SCANS=10344
23.393166	11.0
32.056381	11.0
37.248699	21.0
41.355141	11.0
44.049961	114.0
55.054241	999.0
56.050728	210.0
58.065105	133.0
67.054451	140.0
72.080345	298.0
72.089363	117.0
83.073425	87.0
83.086304	125.0
89.405296	11.0
91.055092	460.0
91.06131	124.0
107.082802	98.0
112.112175	108.0
126.128075	2986.825439
126.140404	101.0
152.329437	11.0
188.425415	11.0
193.85376	11.0
230.468292	11.0
264.219757	11.0
268.24826	11.0
303.157501	50.0
313.73822	20.0
334.191132	11.0
335.490173	11.0
353.799377	11.0
358.226746	137.0
358.577606	11.0
360.435822	11.0
381.340607	11.0
394.592987	11.0
408.262146	11.0
442.659882	11.0
500.9552	11.0
614.764832	20.0
643.011292	11.0
647.431641	11.0
686.825623	11.0
717.72345	11.0
727.942139	11.0
777.29657	11.0
828.703613	11.0
893.154175	11.0
908.673035	11.0
1044.243896	11.0
1053.399536	11.0
1111.453979	11.0
1229.016479	11.0
1231.771118	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221828
PEPMASS=616.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=793669-59-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(COC2CCC(C(=O)O)CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1
INCHI=InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)
INCHIAUX=UPEGZTKVOGNGIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221828
SCANS=10345
42.034676	111.649933
55.054638	914.101685
56.050602	356.810303
59.048851	119.580177
61.999893	40.550838
67.041588	103.119949
74.060852	225.517624
77.038857	137.828568
79.056473	238.263321
80.048965	461.516327
81.069862	4371.479492
82.064873	6891.925293
82.076462	134.921753
82.32785	11.0
82.333557	22.059975
100.075455	6517.953125
100.087257	48.720982
105.626671	20.069756
109.063988	589.694214
114.091469	14017.230469
114.104736	79.410042
114.401344	28.299871
123.039146	107.75032
127.074768	166.418533
130.065979	173.730759
130.086792	101.460236
132.079987	1295.541382
132.10202	24153.269531
132.115997	217.031265
132.440704	75.711197
133.002304	24.5704
142.095032	57.168854
158.060043	25505.332031
158.075241	436.425262
158.425354	23.249678
159.054337	135.174988
159.93959	29.949806
341.046509	58.319431
351.144196	18.460232
359.030426	119.340286
458.10849	115.12973
472.11911	3048.811768
474.11673	2594.800781
490.130585	3929.194824
492.127106	2150.070557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221829
PEPMASS=385.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162054-19-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
INCHI=InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
INCHIAUX=JHBIMJKLBUMNAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221829
SCANS=10346
25.73037	19.051199
78.984375	93.622307
91.054558	78.108086
109.047745	53.749695
114.771912	10.502845
122.039551	142.284439
149.130524	94.073952
165.038528	96.011375
266.062683	110.551811
286.070953	284.063812
305.07251	317.195648
306.07666	1361.408325
307.087006	796.473328
345.049133	78.034134
365.056519	2906.218018
365.118927	119.971558
365.348541	30.102398
385.062775	4077.161133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221830
PEPMASS=491.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221830
SCANS=10347
228.00206	215.597931
447.066345	153.877441
491.059723	2195.32251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221831
PEPMASS=469.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cromolyn [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(=O)c2c(OCC(O)COc3c4c(=O)cc(C(=O)O)oc4ccc3)cccc2o1
INCHI=InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)
INCHIAUX=IMZMKUWMOSJXDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221831
SCANS=10348
57.033447	84.125389
68.996384	262.660767
77.037483	108.042786
89.038628	233.046738
103.055069	613.02832
105.03405	51.936481
115.055138	315.222198
117.069382	163.183685
121.064865	239.101501
129.033279	92.575768
131.048126	306.455536
145.063736	73.694016
147.044601	222.787964
163.039307	293.394409
173.057983	42.009953
179.033768	66.53006
206.02095	295.412872
207.028748	4253.769043
207.042389	127.739517
217.051193	224.639893
219.027237	339.082764
233.044922	419.476837
245.044037	2464.435791
263.054901	916.166382
331.978271	12.906458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221832
PEPMASS=377.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3398488 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1nc(N)c2[nH]c(=O)n(CCCCCC3CCNCC3)c2n1
INCHI=InChI=1S/C19H32N6O2/c1-2-3-13-27-18-23-16(20)15-17(24-18)25(19(26)22-15)12-6-4-5-7-14-8-10-21-11-9-14/h14,21H,2-13H2,1H3,(H,22,26)(H2,20,23,24)
INCHIAUX=SUMKUTZWHWYBKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221832
SCANS=10349
41.038136	50.9291
42.034859	338.370178
44.04937	354.654541
55.028908	95.610352
55.054302	263.059204
56.049648	885.597229
67.054626	223.059158
69.070923	457.252625
70.064529	237.671463
81.069809	233.641586
82.065453	118.332771
83.084404	181.514816
84.081047	594.190552
95.085335	91.831238
97.052315	133.336487
97.088432	74.639961
98.034737	53.995235
98.097176	315.703735
100.108276	21.218672
109.053085	40.056538
110.096733	91.961792
112.112389	991.444214
125.045746	1787.991943
126.027946	62.400578
140.141525	160.313477
150.040787	75.391991
151.025772	217.230377
152.144119	108.107857
154.159103	1965.785767
154.170685	50.938946
168.051376	939.496887
168.066742	14.976845
168.175186	622.402344
181.169785	2655.24707
210.222244	308.11438
224.112122	26.482353
235.191803	60.25486
237.231186	314.482758
251.186584	514.317383
261.174103	47.677208
264.24527	51.391708
276.177856	100.425575
278.184357	70.798653
278.197296	1535.088745
278.214417	48.83873
280.182648	46.236202
292.175507	184.122696
293.203796	101.48349
303.193054	74.002319
307.25058	98.45649
319.189392	306.027008
321.203125	5509.479004
321.218384	52.716427
332.244476	48.966911
334.259888	842.604736
335.268707	65.547379
377.26532	2747.592529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221833
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=A3JKN6VL4T [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccc(CC(C)NCC(O)c2ccccc2)cc1
INCHI=InChI=1S/C19H23NO3/c1-14(20-13-18(21)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)19(22)23-2/h3-11,14,18,20-21H,12-13H2,1-2H3
INCHIAUX=HGAQACVANZGWKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221833
SCANS=10350
39.022747	22.427679
41.038464	63.60989
41.272343	41.73967
42.034481	73.89595
43.018276	48.456867
43.029041	76.26841
50.015255	58.472771
51.022808	50.111145
54.036133	63.337395
55.055008	58.413136
59.012875	851.695496
59.019085	74.66716
65.038277	150.919052
77.038681	3077.374268
77.047668	41.371162
78.021835	37.471928
78.046593	229.223389
79.054344	1345.952515
80.048935	71.422951
89.037331	242.235489
90.046272	674.834229
91.054153	4608.888672
92.015495	23.330389
92.045036	10.779065
92.049553	42.503399
93.069618	1607.975098
93.080292	55.876587
93.799698	15.993568
94.064644	50.686974
95.049217	147.421341
102.046974	75.091331
103.045135	73.988083
103.054115	8612.274414
103.066307	104.108269
103.874306	12.789507
104.063095	95.281479
104.070747	49.733967
105.024162	17.821615
105.033035	238.146255
105.043167	51.015388
105.057655	39.548096
105.069832	8369.193359
105.082558	82.552452
105.087936	50.648491
105.489502	13.099686
106.079788	89.42173
106.085602	16.52154
107.918182	11.651488
115.053871	639.301025
115.060097	61.129822
117.033051	15.83994
117.069618	1018.710144
117.083542	46.506371
118.041351	1160.258057
118.065079	166.482559
119.043503	66.562904
119.056374	57.657253
120.08075	14272.165039
120.088737	259.557037
120.103096	48.386921
120.770531	15.618636
121.007454	16.335009
121.031845	40.012447
121.064766	22653.871094
121.078659	350.305206
121.102211	56.412647
121.142456	22.073841
121.317802	10.385069
121.385956	10.040602
121.73851	14.506739
121.995491	10.656283
122.365089	13.782062
123.032288	18.689501
128.06218	100.673332
130.072098	44.482452
131.069214	19.257626
131.088272	21.866016
133.100967	64.806076
134.271896	12.473332
135.080444	42.067593
137.061295	46.183136
145.064819	1206.620972
145.076233	95.164062
145.308807	26.139593
146.079407	63.3965
146.096375	158.262482
148.939972	17.601801
149.024872	37.939274
149.059631	28796.650391
149.073013	78.381149
149.130142	29.659529
149.259064	26.239214
149.698288	44.610821
149.751831	19.003244
149.897736	22.24954
150.016434	13.995077
150.182465	27.135773
151.074951	49.579571
153.409897	14.654395
177.091156	1307.06311
296.165527	884.129089
297.16037	34.03656
297.177673	26.811813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221834
PEPMASS=527.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=159634-54-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
INCHI=InChI=1S/C28H38N4O4S/c1-27(2,29)26(34)30-23(14-9-12-21-10-5-4-6-11-21)25(33)31-18-16-28(17-19-31)20-32(37(3,35)36)24-15-8-7-13-22(24)28/h4-8,10-11,13,15,23H,9,12,14,16-20,29H2,1-3H3,(H,30,34)
INCHIAUX=BKQCTMOROFZQNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221834
SCANS=10351
27.231913	20.135105
39.023308	59.778214
41.03886	47.016449
42.03447	150.551224
42.041744	50.970055
46.027676	39.529026
47.871666	33.200516
51.696125	35.369896
56.050072	69.778938
58.011333	41.764107
58.02887	34.129284
58.046043	16.61298
58.055531	54.540257
58.065193	27640.302734
58.074722	274.165558
58.169117	40.230988
58.286308	13.981299
58.343414	29.110428
58.625214	29.334858
58.633926	21.70492
58.786308	17.833824
58.849804	13.039691
58.861294	20.476961
59.061676	141.780991
69.033348	47.003407
86.061142	93.47963
91.052452	269.670746
91.062637	56.514145
103.087036	1737.262573
103.926811	14.539858
104.083664	38.911777
105.069435	210.663574
106.457466	36.760723
116.06176	71.804359
129.069992	146.60054
130.064377	213.778
130.890198	11.974037
131.011444	38.320499
131.063904	45.776157
131.073181	4410.209473
131.085602	9012.323242
131.095825	81.664307
131.100876	37.565674
131.1073	36.979744
131.939011	20.180941
143.072433	445.265442
144.080658	28.684681
145.054031	11.110645
146.092712	36.168148
148.111847	5736.208496
148.119751	195.11937
148.126022	77.171753
160.097763	370.292572
186.25705	20.016859
188.130493	3229.334961
188.145905	65.350838
189.127289	53.47924
213.813568	29.326963
233.165268	3141.252197
244.134232	48.136948
245.137085	27.208843
261.160004	748.793762
267.115997	14784.15625
267.127747	37.634384
267.133453	128.502472
268.149536	29.405825
268.447327	11.094056
269.103546	56.762112
269.111816	429.688904
269.124512	68.235466
425.195007	37.241455
442.146393	11.956388
442.214966	1198.995483
442.282013	24.601688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221836
PEPMASS=445.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NITROMIFENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1
INCHI=InChI=1S/C27H28N2O4/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28/h2-4,7-16H,5-6,17-20H2,1H3
INCHIAUX=MFKMXUFMHOCZHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221836
SCANS=10353
25.986341	25.968048
42.0345	160.774551
43.04179	610.02356
43.046982	43.22451
44.040306	58.728355
52.316341	21.989761
53.03923	42.619675
55.054752	660.556335
56.049725	1843.383789
56.054256	42.079716
56.532566	21.958887
58.065445	93.086929
68.049706	35.90033
68.501328	43.076321
69.070457	273.548126
70.065125	7208.942871
70.662262	19.132561
71.063622	117.192902
71.081955	105.841919
84.073349	37.498772
84.080322	514.361328
96.080048	248.497421
97.894508	32.01366
98.096527	12717.807617
98.109032	14.096555
98.114334	55.244354
99.09259	159.705521
99.107903	50.834656
135.039566	28.085239
135.045898	96.169739
191.13092	171.863754
248.112061	23.556524
286.128296	32.067467
289.121033	59.743191
296.114227	47.60355
301.122833	185.424973
312.115662	72.252083
317.119904	56.794598
326.165527	87.831726
326.17215	29.253984
326.179413	251.166977
327.138275	285.076965
327.142334	79.37883
398.195282	38.040363
398.210815	1714.748047
445.211731	406.240814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221838
PEPMASS=516.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglemilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cc2c(cc1)oc1c(OC(F)F)ccc(C(=O)Nc3c(Cl)cncc3Cl)c12
INCHI=InChI=1S/C20H13Cl2F2N3O5S/c1-33(29,30)27-9-2-4-14-11(6-9)16-10(3-5-15(18(16)31-14)32-20(23)24)19(28)26-17-12(21)7-25-8-13(17)22/h2-8,20,27H,1H3,(H,25,26,28)
INCHIAUX=OKFDRAHPFKMAJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221838
SCANS=10355
163.96077	59.763084
163.966095	517.083313
165.963623	159.042786
225.035782	52.433704
247.042725	584.950134
275.039093	1613.643311
276.0495	34.102745
292.042969	160.154022
304.022247	32.330215
304.029022	338.23111
353.85675	19.514351
354.010345	63.569859
354.023926	19020.064453
354.048615	92.780632
356.010468	98.418373
369.608307	16.231985
437.013916	355.009155
439.009399	38.026707
480.020081	131.58136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221839
PEPMASS=316.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161218 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)C(C)C=Cc1cc(Oc2cc(F)ccc2)ccc1
INCHI=InChI=1S/C18H18FNO3/c1-13(20(22)14(2)21)9-10-15-5-3-7-17(11-15)23-18-8-4-6-16(19)12-18/h3-13,22H,1-2H3
INCHIAUX=ROLMDGGNNSNZMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221839
SCANS=10356
43.017803	157.36409
60.044281	1405.226562
67.054451	69.813881
115.053459	1022.072327
128.061615	352.121887
129.069611	2170.633545
130.077698	2637.980957
241.103409	750.153625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221840
PEPMASS=432.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glenvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C=CC2CC(O)CC(=O)O2)c(-c2ccc(F)cc2)cc(-c2ccccc2)n1
INCHI=InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3
INCHIAUX=LJIZUXQINHXGAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221840
SCANS=10357
41.039028	102.867538
43.018173	366.926117
43.055386	153.482925
45.034763	100.510529
55.054703	181.730728
57.033905	88.765518
67.055008	43.493801
69.034286	59.583683
71.012871	880.011719
71.050591	116.938515
77.037933	117.635193
79.055824	98.314682
89.023857	227.495834
91.054237	224.981674
92.057007	46.560936
103.054092	61.677612
104.049461	325.956512
106.064568	299.263367
109.044525	282.108307
129.06987	185.472382
147.06192	97.634247
165.069962	62.881336
172.052567	53.281502
179.084549	45.615803
184.069839	79.879395
196.065475	46.050808
206.096664	75.351044
222.069534	115.323936
236.087341	84.603455
247.092133	74.28759
262.103607	236.275757
263.104095	79.246048
264.111755	64.223267
274.099884	144.417145
275.109467	63.603664
276.118408	148.468262
277.125763	75.822182
286.100739	97.116188
287.110535	814.480835
288.119293	846.274048
298.105865	56.079849
300.118195	2265.850586
301.12915	171.877121
302.086456	55.439266
302.133789	10227.27832
302.148621	111.371246
304.14917	601.952515
312.119263	330.573364
313.123383	207.701126
314.13382	3371.575928
314.143433	110.331985
314.152954	52.459866
315.154327	68.361153
316.162659	168.500107
317.155243	484.780701
325.125671	48.216473
326.133026	499.298553
326.144836	52.744469
328.149628	2531.883057
330.129211	610.134766
330.165314	182.897278
331.165833	90.650009
331.171478	71.72168
340.147369	212.14389
340.155914	58.3279
341.151642	214.726501
342.160645	78.455345
342.16864	162.057068
343.173096	56.868343
344.159241	106.971581
344.17041	207.705704
344.180786	19462.296875
344.19696	52.292629
344.202606	184.683533
345.170074	123.872704
346.160309	557.58252
346.205292	50.491222
347.16687	42.647392
352.152069	48.825821
354.128387	116.300446
354.164642	716.133972
354.173492	53.125881
355.157257	55.523872
355.173492	62.706913
358.157684	56.845291
368.142853	68.864532
368.181793	324.438202
369.186676	144.478592
370.196045	472.574799
372.13855	416.558136
372.176331	3483.16333
373.147003	52.313347
388.192291	49.419971
388.208466	720.561584
390.149506	77.919823
390.184052	175.2323
396.177277	202.554153
398.157104	76.460289
399.161224	96.988655
404.198151	152.71843
404.209198	69.346786
414.172119	283.230988
414.186768	2197.973877
416.165558	99.382202
431.174774	56.017139
432.000549	52.897995
432.052612	54.325928
432.078888	138.548019
432.097595	48.510376
432.114868	56.909409
432.137665	62.194862
432.197662	94376.890625
432.223206	2557.254395
432.802246	82.062004
432.814392	143.593521
433.135925	49.393665
433.180023	50.850586
434.422638	46.145664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221841
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221841
SCANS=10358
77.038116	100.470093
79.05468	415.835724
81.069473	494.61853
94.065987	79.069725
97.010178	196.360886
111.080666	1597.811646
111.091835	45.187321
122.062561	174.14946
125.041077	72.689407
154.085709	76.620262
165.07309	200.23143
206.065186	185.394424
230.096481	19.565456
242.096512	96.147995
244.077194	89.094238
244.082062	39.677979
258.129578	235.546097
268.115997	242.209885
286.114441	41.20919
286.126587	1680.121704
300.1409	1469.734009
301.109985	40.741779
318.152405	1471.629761
319.150696	194.198837
326.151978	54.162422
340.13205	245.7948
358.143524	122.63768
438.243317	118.83165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221842
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221842
SCANS=10359
28.579403	10.438219
31.475695	14.943974
45.033161	117.831924
53.038208	291.721375
55.054466	1676.682983
69.069962	144.155045
77.03817	289.626282
79.054253	2028.270264
81.033661	260.077515
81.069908	4406.810059
81.07869	166.292404
85.01059	101.347664
91.05513	189.436707
93.069069	127.917923
94.064194	489.180481
97.010681	853.021484
97.10128	1887.485107
105.060158	45.953964
107.049583	156.907928
111.080528	5355.507812
117.070625	387.963959
122.060226	453.837372
124.022797	33.47123
128.064453	140.716827
130.064514	97.202606
145.089142	78.181107
151.05867	281.097504
154.084091	192.064499
164.051102	101.594788
165.07312	949.888855
178.034012	131.080566
180.081009	253.512711
197.117874	106.629318
206.063568	1843.365234
208.078552	267.736816
218.064194	118.596306
225.152267	112.054504
232.081116	186.774384
240.083511	191.188065
241.105316	33.482738
242.101456	664.032715
244.07869	620.78894
252.136108	77.405212
258.093689	516.33313
258.129913	608.664368
268.114655	2480.181152
270.110352	157.665359
272.110291	109.3937
286.126221	9540.325195
286.138733	116.828934
287.117157	171.436401
287.236755	51.235615
288.120148	349.603485
290.158752	247.571777
300.141357	8680.947266
300.160248	268.369476
302.13559	263.393707
305.174713	98.438217
315.008057	10.561781
318.151581	4331.426758
410.944946	14.382193
997.041016	10.876438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221843
PEPMASS=457.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O
INCHI=InChI=1S/C28H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(31)30-26(28(32)33)23-21-22-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-25,29H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=BHNFJIKHRDWGLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221843
SCANS=10360
59.061672	36.647667
81.070961	51.635063
183.119278	31.855759
457.350281	674.429688
457.364929	42.671368
458.286133	24.384899
458.378479	61.163506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221844
PEPMASS=407.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Samotolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21
INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3
INCHIAUX=ACCFLVVUVBJNGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221844
SCANS=10361
23.989189	10.745562
39.01614	104.432137
41.033039	837.74469
43.013416	774.663208
45.028645	2768.37085
55.051022	555.845764
57.030994	200.077042
73.06266	13511.216797
73.311478	30.609539
317.14035	815.842468
318.111938	577.307129
319.119385	3127.965576
331.154816	80.733673
334.142517	56.36097
335.059723	17.579897
335.104248	107.366837
335.123657	369.313263
335.15097	119051.914062
335.17337	4563.610352
335.694763	253.798523
336.139587	176.343063
336.284088	48.875713
336.442596	34.562141
337.098267	25.982244
337.310608	24.508877
349.166595	2874.784668
375.18277	542.809082
392.183136	173.893463
407.133423	80.130157
407.209045	75755.789062
407.233582	1488.276367
408.385651	65.443726
408.589325	49.165665
408.699646	18.798826
409.390564	38.585766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221845
PEPMASS=335.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160544 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1
INCHI=InChI=1S/C21H18O4/c22-15-6-4-13(5-7-15)21-18-9-8-17(24)11-20(18)25-12-19(21)14-2-1-3-16(23)10-14/h1-11,19,21-24H,12H2
INCHIAUX=IFSBVHHCXQBPNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221845
SCANS=10362
65.035713	718.343445
67.051048	60.942089
68.994354	146.643555
77.037224	685.992004
79.051811	193.440536
93.032463	986.093994
95.047012	285.322327
103.053383	68.768631
107.048401	2887.934082
107.056343	114.045258
111.042336	250.865067
121.026863	62.527103
121.039322	85.51545
123.043663	260.765106
131.048782	379.884827
141.069077	56.643581
147.043655	99.38855
147.080231	96.016968
165.070648	65.430595
169.06633	78.360634
169.100647	71.563499
181.067261	99.651886
197.059998	93.042191
199.0755	35.522816
210.066101	84.992821
213.054153	189.001312
215.068695	193.871445
225.090042	472.441742
228.074982	68.074417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221846
PEPMASS=276.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOMATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221846
SCANS=10363
37.002213	114.147156
38.009243	81.147949
39.017342	189.857346
41.033466	690.331055
42.028648	510.369812
43.012867	219.39183
44.044449	780.871094
47.086369	76.722107
50.010971	76.270126
51.019135	461.476837
54.032635	39.62838
55.014355	221.325897
55.051025	953.694336
55.055893	58.872688
56.046101	731.685303
57.029808	26.686523
57.066238	345.770111
58.061729	3217.60083
60.042053	84.792221
65.035873	1818.354248
66.996529	78.615662
67.038887	265.645447
67.051781	12522.748047
67.059738	98.992058
68.046982	3255.196777
69.030663	117.06868
69.067833	380.572418
70.062462	2268.98584
77.036652	15084.276367
77.046982	142.132385
78.045517	219.555389
79.05265	6193.292969
79.059479	42.891796
80.047424	213.957642
80.061493	56.278183
81.06855	578.68158
82.063538	3163.070068
82.072693	89.405846
83.065331	74.694321
83.084503	522.158447
85.062714	268.299561
86.057968	126.566559
91.052803	15315.804688
91.064369	45.312359
91.929871	64.119484
93.06871	33065.46875
93.080856	224.419144
93.778496	28.899273
94.063728	856.640747
95.048523	991.421692
95.084152	2548.98291
96.079567	1869.87915
96.089676	78.061699
97.079399	14.484504
98.095337	7103.901367
100.075714	92.56263
105.04335	393.909332
107.048645	1010.500244
107.085266	73.555214
108.079666	340.642395
109.087601	746.06665
111.079285	451.801575
122.095627	221.240219
124.11161	39818.988281
124.119591	75.858925
124.125038	169.178436
124.771362	56.040298
142.113358	110.441757
142.122314	28480.910156
142.135956	140.466049
142.468552	14.591417
276.159241	29792.945312
276.179413	163.504242
277.00058	11.132607
277.138428	10.655995
277.154968	68.292984
277.177734	15.727076
277.952545	11.256598
278.486969	35.496822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221847
PEPMASS=319.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robalzotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1
INCHI=InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)
INCHIAUX=MQTUXRKNJYPMCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221847
SCANS=10364
35.993862	110.334908
37.001328	195.471146
38.009754	199.106583
39.01722	1099.694824
39.019474	175.058502
43.013477	117.262383
44.00835	1783.127686
53.034767	3588.641357
55.014412	324.397675
55.05088	73765.328125
55.059998	1032.501099
55.111702	34.024284
55.266533	246.005051
55.271202	196.694412
55.367802	20.519394
55.408279	43.533901
55.471714	32.878586
55.59798	19.383474
55.672459	36.626301
55.734913	24.567959
55.740967	32.616524
55.795246	16.912645
56.045044	210.742355
68.046837	324.499512
69.054581	179.150742
70.063065	1273.4375
75.02066	161.898132
77.036919	1849.280762
78.884331	54.068119
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81.068336	264.320404
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84.079514	905.371765
91.053307	500.505219
93.055038	115.334908
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101.036919	468.461365
103.053329	24508.363281
103.066223	138.005051
103.127472	18.640808
103.178734	29.441816
103.568642	29.296122
105.032661	113.951431
109.044579	669.937866
115.053856	635.393677
118.068108	111.39325
121.044601	1183.46814
123.022629	375.605347
123.059868	17902.757812
123.074608	137.294907
125.038597	588.257324
126.126251	1205.784424
129.043427	417.421783
129.069748	428.792175
130.064194	113.247559
131.048813	4487.935059
131.059082	182.1315
133.045059	412.465363
135.058502	134.868805
137.038544	497.117004
139.018021	202.359192
139.054977	216.701355
140.061279	66.543678
144.058685	82.160202
145.044907	78.208771
146.058548	364.091034
146.066803	137.155472
147.06012	298.592865
148.055786	183.786499
149.039749	2388.01709
150.866547	59.728161
151.01915	1482.700195
151.04306	222.86377
151.055099	17634.269531
151.062836	233.916061
151.071609	127.152054
159.080536	79.218544
161.076904	328.697845
162.048706	116.480606
162.071838	103.189217
163.020309	202.097137
163.055252	1964.180786
165.035278	512.125793
166.027954	151.412491
166.06601	897.297302
167.051056	442.789368
174.054214	464.519226
176.048447	131.291077
177.017624	123.072845
177.034805	7125.23877
177.045395	421.966248
178.066101	264.400757
179.050262	5456.980469
179.059982	79.519394
179.087051	224.099442
180.044907	203.363602
191.087524	164.451279
192.045761	698.692017
192.083481	201.145386
194.06134	24324.460938
194.079865	103.359192
194.164459	25.752443
200.070786	86.39325
203.086975	252.310303
205.104187	905.250244
206.062531	4497.465332
213.069183	157.451279
213.076065	84.752441
216.103149	418.698212
216.12326	46.917377
220.112289	785.925537
221.097717	142.980453
222.129456	186.103485
223.089844	384.467712
233.096359	127.373695
234.12796	237.557297
234.135559	260.641388
246.092636	1958.159546
246.109146	98.344688
248.108261	11324.035156
248.12561	121.092087
265.134583	7968.699219
265.148438	59.305897
276.177917	633.649292
277.137207	1170.322632
303.158569	173.441498
319.181549	4296.70166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221848
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroquinidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3
INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221848
SCANS=10365
37.001255	258.180084
39.018169	688.991821
41.033428	1088.136719
42.02853	841.122986
44.044525	1331.582764
53.034801	1016.643127
55.050804	34496.691406
55.059563	464.211975
56.046185	2384.842041
65.035103	339.70755
67.039841	351.174255
67.051765	4010.09082
68.047188	1588.387329
69.067841	2242.7771
70.062927	1688.743652
77.035629	533.599915
79.052917	1434.037109
80.047798	2608.537354
81.06794	1987.373535
82.063286	8667.892578
83.084152	2844.89917
84.079453	4767.379395
91.053452	934.951843
93.056618	806.789856
93.067917	1193.266357
94.063927	1884.236694
95.08445	1644.117188
96.079475	1398.005615
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234.12738	233.159439
236.10759	1193.020752
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238.123367	1586.436768
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252.140762	736.489929
253.133636	7858.478027
254.155243	1088.917969
264.139862	267.0737
265.134918	1061.302002
266.154419	5041.123535
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272.165771	369.170959
278.155396	490.534973
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279.148834	355.61496
280.169678	3927.44873
281.164795	6624.114258
283.19043	274.691559
292.16983	524.838501
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297.194733	558.969421
298.180481	768.504761
299.212097	3195.368652
307.180695	452.183197
309.197174	57559.394531
309.218201	337.159485
327.168427	251.366882
327.207886	136531.203125
327.228973	4433.224609
327.743256	302.920197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221849
PEPMASS=464.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bilastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
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INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221849
SCANS=10366
43.013344	140.510056
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96.07946	8092.525879
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108.061256	85.879799
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286.17746	183.378799
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286.210449	58.430653
286.220306	60.961971
392.233856	217.996292
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419.293335	53.155479
448.262207	41.341949
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464.251465	64.428116
464.291504	95496.820312
464.317078	2917.378906
464.859924	10.846738
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465.269806	225.105148
465.323547	29.906404
465.412811	10.802243
465.486176	50.766068
465.684906	18.487505
465.927856	26.00069
465.943268	37.393074
465.991638	14.094172
466.240295	22.976648
466.429108	46.905983
466.561127	19.001354
466.819672	15.886476
466.834259	16.108774
467.168549	40.565388
467.25824	23.282822
467.491455	39.920818
467.664917	22.463591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221850
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baicalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
INCHIAUX=IKIIZLYTISPENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221850
SCANS=10367
45.028931	135.277924
57.030602	110.276917
68.995857	85.249062
71.010086	243.088379
73.027824	226.294418
85.026535	807.018372
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101.021584	129.665253
103.052849	1335.208984
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113.022217	904.619446
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129.032898	171.952393
141.015793	207.523254
141.071609	128.896683
169.013275	650.615234
207.044128	107.941002
253.051239	225.484924
271.031311	62.3839
271.060547	73997.3125
271.079956	1348.982422
271.540497	40.191021
271.549896	57.280628
272.231903	19.384947
272.487885	36.003063
272.667633	24.652061
273.213959	14.155128
273.351898	26.131077
295.052399	27.346403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221851
PEPMASS=434.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Win-33377 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
INCHIAUX=NAMOLZVVTPNNTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221851
SCANS=10368
43.012596	10.892158
44.044792	7780.029297
70.062378	516.974121
72.014557	108.849068
72.078636	27766.462891
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72.32592	28.592606
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78.983376	62.905125
86.095245	329.758606
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100.035835	41.381378
100.090195	188.560806
100.102142	65.47863
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100.123863	3159.526855
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100.369064	40.349777
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100.931717	54.965187
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100.982079	14.530124
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108.011749	332.366333
137.005402	200.662659
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343.055145	28.661459
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361.067841	2084.453369
362.068085	195.128433
434.156464	223.628967
1225.486206	35.551067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221852
PEPMASS=502.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221852
SCANS=10369
201.045441	50.122562
502.209808	3741.712402
502.23819	35.791763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221853
PEPMASS=480.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221853
SCANS=10370
67.038963	65.181152
77.036835	450.842773
78.032288	1779.045898
78.042442	157.046143
79.052452	1793.579834
80.04818	259.295624
91.052887	193.81987
93.055595	619.251892
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105.980064	59.668938
106.022774	90.350861
106.06427	63245.246094
106.075745	1031.468018
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107.43734	23.731783
118.064316	156.436844
121.064217	19437.005859
121.074425	388.66272
122.708397	18.473421
123.090973	1053.047729
133.076736	176.283264
135.090942	1341.23877
149.070831	3027.354004
149.081573	28.809685
150.09082	669.79834
152.060074	878.105957
152.067123	99.263626
165.06926	1813.539673
166.078644	249.702362
167.085175	20282.769531
167.102478	77.911812
168.272461	21.259253
178.088669	70.511971
181.064377	571.415588
192.081009	1681.102539
193.064941	1619.957031
193.075958	201.309769
195.081406	1355.415405
209.107468	375.007751
210.054153	76.795448
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210.0914	29290.933594
210.11937	113.892242
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211.077515	125.6903
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272.141418	155.618134
297.139435	178.368286
303.151917	307.475464
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332.175537	389.753296
462.223053	134.354523
480.229584	1827.328491
480.258636	135.842575
481.240051	74.915001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221854
PEPMASS=390.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1
INCHI=InChI=1S/C23H20ClN3O/c1-26(22(28)15-17-7-3-2-4-8-17)16-20-23(18-10-12-19(24)13-11-18)25-21-9-5-6-14-27(20)21/h2-14H,15-16H2,1H3
INCHIAUX=JRWHQCQVVPMWOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221854
SCANS=10371
44.044807	1347.265259
44.052166	59.227283
51.018536	308.458405
65.035446	162.407211
78.031746	8982.838867
78.03772	106.782974
79.029411	130.356903
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103.052559	100.269615
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215.036972	3583.035645
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228.043304	20.689306
229.052765	2622.979004
231.06839	536.081055
240.973969	53.751419
241.033859	82.971672
241.052597	20812.488281
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243.329941	15.827951
256.062439	161.222702
259.062744	213.897934
261.054779	140.759628
270.083374	129.234161
272.095734	2099.215088
274.08551	12.870694
284.057587	122.801308
284.065002	48.42276
285.060455	14.629138
359.093292	83.725609
389.657532	46.59697
390.074677	61.72728
390.115234	101.956879
390.137024	29014.091797
390.16095	145.086121
390.252777	24.55875
391.512939	16.406019
391.658203	26.558598
391.680786	19.869396
391.718842	29.155842
391.889832	11.759721
392.910309	28.750755
393.873474	10.135591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221855
PEPMASS=487.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1053621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1
INCHI=InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33)
INCHIAUX=RCTWUPQMPJEKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221855
SCANS=10372
65.036758	68.145409
77.037712	121.282272
92.047592	99.346519
104.048225	435.637634
119.060349	65.584953
123.078979	52.927845
131.059921	9836.610352
131.072693	228.302399
131.08078	38.412807
131.931503	30.760305
132.042099	45.010723
132.047668	40.959839
132.055786	145.312363
132.067749	52526.875
132.075668	54.157734
132.081985	246.733871
132.207062	11.856277
132.402176	30.907047
132.409409	18.292665
132.783783	18.211088
132.86644	11.115278
132.952148	10.547217
132.959381	30.990688
133.001419	49.332085
133.396423	10.546968
134.782486	45.966061
145.075836	107.035797
159.000793	536.059204
160.996155	103.007141
170.068588	70.998009
172.086929	64.39846
197.083878	53.239712
198.089996	202.066254
199.09845	524.827515
211.099594	374.904541
240.064499	60.824924
253.079132	327.961578
269.047913	309.323669
271.044952	116.627808
277.054352	236.157135
278.06073	115.111382
289.053589	2925.992432
289.065399	67.827095
290.049438	43.307014
291.049438	703.878601
291.057312	39.025696
321.117432	106.539505
329.151947	293.798218
335.070587	387.481049
337.068512	66.20182
337.086609	335.365417
341.151611	98.069702
349.08606	148.549164
355.077179	212.006622
356.068146	64.669823
356.083466	1661.226196
356.111328	81.517075
357.090729	2459.386475
357.112213	31.808758
357.793091	21.964863
358.076782	36.728626
358.082825	567.840271
403.165955	24.810425
431.160309	342.429626
431.171539	37.218906
451.170227	43.98135
467.136627	2235.432617
467.153595	27.9561
468.131439	22.955238
487.135925	25.081156
487.144562	1300.328857
487.152527	55.425697
488.138214	24.148199
488.159271	48.930359
489.140045	374.8526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221856
PEPMASS=441.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genz-123346 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1cc2c(cc1)OCCO2
INCHI=InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27)
INCHIAUX=JMNXWOFCUJJYEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221856
SCANS=10373
72.077866	39.688065
79.05497	54.912323
81.067841	38.04303
91.053558	33.737606
95.083313	36.523891
103.052887	95.024391
105.068924	302.596832
120.056282	20.773441
121.065117	79.094551
132.057846	39.33416
133.063522	125.479317
134.072403	156.850327
135.04245	80.806862
137.060852	40.06813
150.067322	510.605652
165.091156	1601.315552
247.143417	16.321253
260.162201	31.483572
289.190033	50.642315
289.197784	32.94014
422.099731	29.725037
441.273315	33.255188
441.279144	33.203117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221857
PEPMASS=336.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PANADIPLON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21
INCHI=InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3
INCHIAUX=ZGEGOFCLSWVVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221857
SCANS=10374
37.001221	67.829445
37.001652	120.389984
38.009308	390.783264
39.017403	1519.334961
39.02066	190.133698
39.025478	55.319782
41.033276	3078.856689
41.041264	50.844143
52.997929	39.05835
55.025917	204.473923
56.047157	72.0084
68.971519	48.522907
69.024208	40.205872
69.031097	13279.161133
69.037804	56.841946
69.044998	29.844612
69.542747	15.687568
90.033463	121.429321
91.054985	31.241507
117.043228	75.686546
129.0448	768.744019
131.060211	33.275677
144.05603	132.425323
145.039291	683.947876
154.039673	654.867493
156.053421	83.567657
157.064407	59.063145
171.068665	61.284126
172.050812	2233.434326
173.050858	57.20647
181.052063	173.160019
191.046249	31.702984
197.043289	187.885345
199.061981	197.142365
226.014145	62.372967
226.058594	39.18494
226.072266	20432.765625
226.089539	150.460846
226.109589	13.554833
227.113922	23.003187
227.16983	11.237643
227.287567	17.293833
227.621506	22.122704
237.069473	28.271963
250.061905	43.625626
250.108109	43.116634
268.119568	7571.932129
268.138458	87.493736
269.11319	74.596359
294.099518	499.482361
336.144562	96.725983
336.152344	41.492138
337.148041	86.750603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221858
PEPMASS=502.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIN-117 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1
INCHI=InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3
INCHIAUX=XIYDIPLATGRHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221858
SCANS=10375
42.028728	854.671387
42.032917	107.639763
44.044746	1947.706299
44.049702	100.18306
56.011074	149.808517
56.046169	3026.000244
57.053684	104.675957
57.066154	60.573128
58.061291	200.690826
59.045475	89.777031
68.047546	492.648224
70.062904	6223.487793
81.056358	140.119629
82.062881	632.524902
83.022385	1129.069702
84.076523	273.250488
86.05957	90.064804
89.037025	115.434418
94.064064	1508.15271
96.080009	3215.041992
103.052902	98.038658
114.08873	153.014236
115.052872	352.476624
117.031136	65.8452
117.07048	93.783455
129.069122	261.497772
131.049255	129.860519
132.045135	415.860992
143.060196	25.567549
145.026367	142.768265
158.056717	177.241211
158.976181	188.317978
159.045593	64.039368
160.972458	170.626892
163.030441	211.174255
170.977615	230.692352
171.044067	173.337494
172.973785	182.413483
173.059723	75.378708
184.99176	73.379326
186.054977	159.240433
199.011322	159.144775
199.086182	105.633514
201.004761	149.361313
212.071335	65.573868
213.023788	90.7033
215.04303	117.294487
227.080551	174.916763
228.033722	2726.827393
229.02092	14.563266
229.060699	860.37561
230.032257	846.888184
230.048706	377.489502
232.044266	135.68338
240.033401	165.742859
242.02774	70.027557
242.036484	222.542725
242.050018	9663.330078
242.066162	79.833565
244.046463	3285.831055
244.064651	56.9244
254.047394	86.490799
255.076126	2204.599854
256.066589	307.073456
258.059174	123.313789
258.0979	54.01527
268.065369	2435.209717
270.06192	677.872498
270.080902	1114.169556
272.07373	177.988556
273.088257	161.762268
286.075836	5995.667969
286.089478	121.856804
288.059387	23.157236
288.07373	2054.609131
302.112122	70.300217
484.11145	83.296455
484.11908	379.204285
486.117218	284.969513
502.129913	12393.222656
502.22049	38.430401
503.104126	108.133331
504.127655	6810.192383
505.149353	46.994968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221859
PEPMASS=314.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221859
SCANS=10376
28.560837	10.557031
38.009819	26.115641
39.018059	145.069733
43.01284	763.095459
58.957729	44.681187
65.035973	6283.165039
65.041351	45.609272
65.046135	53.442741
67.051826	43.934414
79.053032	28.159733
82.063957	296.457153
92.047935	918.689697
93.032265	6552.965332
106.064346	661.497375
106.070641	40.623966
109.052773	100.856033
110.048584	72.789024
110.059158	13929.216797
110.069527	137.99704
110.074814	45.459034
110.367508	22.716434
110.82341	11.315067
110.880943	11.149099
110.894173	10.007613
111.042885	506.360657
111.250389	23.904882
120.887207	14.331336
120.977806	10.132306
121.027809	38623.53125
121.039757	1712.587891
121.151566	31.930182
121.470062	11.957069
121.533539	13.556479
121.553925	19.171616
121.684044	16.66342
121.717255	16.490685
121.900093	13.708935
122.163162	13.818047
123.252029	12.963837
134.060333	374.726105
152.070343	11715.646484
152.080444	128.181122
152.087128	37.906132
163.037949	82.327187
170.080368	31.002312
194.08075	562.348633
296.089264	87.149506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221860
PEPMASS=336.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221860
SCANS=10377
71.949394	49.945969
101.948837	751.601685
119.958061	38.927868
121.028679	104.932991
143.008377	65.075089
163.080063	16.113264
174.052658	165.921371
179.965027	255.476486
216.063553	1736.534302
217.069351	83.230034
336.084625	48.451382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221861
PEPMASS=460.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1
INCHI=InChI=1S/C22H22ClN3O4S/c1-30-17-5-3-16(4-6-17)24-21(28)14-8-10-25(11-9-14)20(27)13-26-18-12-15(23)2-7-19(18)31-22(26)29/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
INCHIAUX=WYSJLNQGGVKBCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221861
SCANS=10378
55.050674	145.370728
56.045918	366.298767
67.051338	82.890526
68.04715	88.841911
77.0364	117.00528
82.065178	109.473839
84.079132	3464.97168
92.047386	93.446945
94.064079	808.486877
95.048126	42.478268
96.079391	71.599365
112.075012	7672.520996
112.092621	45.102039
113.088203	39.210236
122.059212	308.569946
124.075294	1640.705811
124.085564	64.862503
134.004395	371.799988
135.015564	105.975037
162.01297	162.849319
162.091568	96.354759
169.937744	41.59795
169.982269	12143.568359
169.993408	262.231354
171.978943	2306.360352
174.09111	2305.806396
197.977432	15707.610352
197.994339	62.421329
198.997299	14.882276
199.974442	2497.711182
209.11792	38.934521
217.133377	247.580963
225.972473	6208.768066
227.968521	1119.221924
235.144669	1830.850464
309.043945	187.887329
337.041107	47.680717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221862
PEPMASS=539.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221862
SCANS=10379
243.046829	726.40271
319.094421	958.544189
320.1026	147.304581
344.974976	15.212088
351.185822	29.928822
367.098633	138.793686
463.139069	50.07996
539.15271	4300.491699
539.170471	161.762161
540.180115	87.148026
541.153564	41.791672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221863
PEPMASS=517.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221863
SCANS=10380
41.033314	206.709976
43.013382	238.820755
53.034775	1130.032471
55.013306	102.674545
57.030056	769.592041
69.031136	1816.181274
71.011978	81.007668
71.047516	265.611786
73.026001	712.625183
77.021454	2537.143799
77.02861	79.27964
77.035324	115.437439
81.032265	2177.178467
85.026901	1016.565552
97.027245	1841.809937
99.042465	706.199097
99.054062	51.477589
101.021744	55.541313
103.053253	67.133698
107.046638	76.051994
109.027306	3157.865234
119.03186	148.748047
125.059242	1630.507446
126.069115	60.827148
127.039085	1150.212036
131.048599	44795.390625
131.06131	422.371765
131.86554	16.107306
132.1828	13.404602
132.409821	24.32538
132.522583	25.062878
144.056503	120.815002
145.063751	1739.878906
149.044632	98.704803
151.03743	339.501312
153.053787	48.01828
155.048508	300.489441
173.05983	4955.092285
203.055222	455.185364
215.06987	378.404846
279.100647	554.542419
281.081512	53.797035
297.111755	2507.043213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221864
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221864
SCANS=10381
44.008144	156.061829
53.035366	147.321701
68.046478	103.575218
68.992676	536.696899
77.036232	40.155758
80.047531	230.90799
92.046974	86.051964
96.003044	73.564987
126.010231	173.749527
126.045959	64.474953
140.050766	129.835144
141.068466	57.888485
148.028198	41.933418
150.013718	42.261993
151.005356	218.39209
154.061401	41.089325
156.078766	36.206905
163.999039	64.841232
166.064728	270.703888
168.079773	385.076782
176.026428	62.206993
177.0569	53.234062
178.998627	687.843384
185.063049	94.893341
188.03215	39.465569
196.05423	170.68605
197.067398	44.899708
200.027298	58.610115
201.005112	67.745193
201.033356	296.437988
202.040817	345.119202
203.032944	33.730892
203.040344	53.885281
208.98848	46.16201
210.078796	93.426231
211.08728	109.360725
215.054001	49.502598
217.05162	86.754707
218.026016	236.957062
224.00502	53.295822
228.995834	335.50238
229.026001	43.191696
229.030746	42.878433
230.992188	113.845398
231.020233	137.317368
231.034637	211.757599
232.013046	267.729767
232.020737	35.075188
232.031647	700.166199
235.058197	82.329887
237.013855	50.050034
244.012268	119.895149
245.04808	814.427551
246.021683	48.290443
246.053497	982.428345
249.003555	5212.062988
250.022888	257.365448
252.03653	83.082664
257.018158	56.113827
260.008057	82.02491
263.055756	189.137436
270.02713	88.25441
272.045563	131.936478
277.031952	55.437981
278.018066	319.642517
280.013092	41.463974
298.023438	534.389465
315.038849	53.074234
315.051819	999.930847
317.046387	61.047157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221865
PEPMASS=341.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221865
SCANS=10382
20.953066	118.0
23.313635	72.0
31.513216	116.0
34.011864	108.0
37.001255	216.0
39.017887	247.0
41.033386	1915.0
42.889053	75.0
43.049232	1994.0
43.055878	83.0
47.937778	109.0
51.021366	79.0
56.044773	129.0
58.99181	350.0
61.007698	827.0
73.006187	73.0
74.989639	127.0
77.036903	2847.0
79.052452	234.0
90.028763	80.0
92.023926	242.0
92.048897	83.0
94.065536	93.0
94.298752	106.0
94.994011	99.0
95.048576	257.0
102.033394	324.28009
102.67498	119.0
103.042953	98.0
104.048447	1154.0
105.034264	159.0
105.045532	113.0
107.036186	302.0
107.041389	98.0
107.049385	318.0
107.085266	102.0
108.06105	84.0
111.041428	115.0
112.021423	395.0
114.352722	110.0
116.050728	155.0
116.913109	122.0
117.009926	122.0
117.020386	2079.0
118.052002	112.0
120.044174	742.354858
120.06739	116.0
122.061646	76.0
123.013039	601.0
123.021385	80.0
123.658051	85.0
126.401215	108.0
130.040024	1563.119629
130.050644	249.0
131.061493	495.0
132.04393	821.650574
132.055405	103.0
132.062622	72.0
134.045395	228.0
134.060303	609.722595
135.054306	415.0
135.095871	164.0
137.025467	203.0
141.041748	92.0
143.060364	281.0
143.599335	106.0
145.038971	76.0
145.054108	84.0
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146.059372	234.0
147.054718	115.0
148.06427	870.486816
148.075272	1243.0
148.940567	83.0
149.063934	117.477921
150.054337	129.0
151.00795	844.847839
151.032318	844.0
158.045944	418.211121
159.047546	172.343369
159.054398	4485.656738
161.390717	102.0
162.025848	90.0
162.078247	405.0
163.031601	780.331665
163.086609	1129.0
164.039413	991.0
165.028442	78.0
166.020584	122.0
166.032333	1540.0
173.071396	10269.417969
173.09021	140.0
175.031784	228.0
175.114914	90.0
176.049347	96.0
177.061508	88.0
177.069855	100.0
178.016739	395.720764
178.032547	104.0
178.59671	124.0
179.027176	1302.743652
179.033173	197.256287
179.062988	75.0
187.086197	157.0
192.035049	6290.0
194.030548	307.0
194.061615	94.0
195.05629	396.0
196.04454	78.0
199.051117	92.0
200.058411	103.0
201.065994	101.0
205.04071	86.0
206.051361	350.0
206.997467	112.0
207.059021	22672.0
208.054596	142.111374
209.054825	535.0
221.07399	169.0
222.081772	1182.0
233.041016	74.0
234.03949	89.0
235.088257	99.0
236.023529	88.0
236.100388	387.0
238.041855	290.109985
250.039551	88.0
251.046387	91.0
256.055603	112.0
266.068787	99.0
271.204285	79.0
353.817352	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221866
PEPMASS=395.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LGD-2941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F
INCHI=InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)
INCHIAUX=HWLLYFXDDGGHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221866
SCANS=10383
38.009525	55.752476
39.01844	111.338524
41.033234	126.442421
42.029663	85.820297
45.009407	74.883347
45.028538	183.208084
51.001045	156.029968
53.034752	150.116287
55.01395	482.791992
55.050842	3612.452881
57.029999	151.14624
59.025597	101.361488
65.016899	610.035034
65.036232	306.393921
69.030792	114.211243
69.067436	108.035233
71.026802	66.157043
71.045334	60.971951
71.049873	100.484863
77.017059	233.324814
77.036057	112.406075
79.053223	329.792877
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83.028023	243.528137
83.046005	66.607689
83.070335	62.342403
85.043274	1951.169678
89.017197	26.111853
91.033875	240.245026
97.043526	54.889801
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101.018585	47.789593
103.035217	311.877441
105.013634	196.913712
105.044617	55.945591
109.044022	4959.428711
109.054321	103.718994
114.026268	111.418732
119.084984	27.158386
122.02829	44.684288
123.040543	59.442562
125.020424	776.488281
125.032219	27.776619
127.034691	1829.059448
127.043785	67.615829
129.050446	4207.393555
129.05867	72.478714
132.068039	42.278358
142.051605	86.791573
149.057312	3360.049316
160.063034	111.274956
164.033279	116.094521
167.0672	125.831818
184.036591	103.916382
185.071487	106.274452
186.076614	107.21701
188.051865	149.564316
189.045563	301.329834
191.042084	120.711678
196.039917	65.208733
200.030899	297.568451
202.066223	72.124466
209.04805	61.14106
211.047226	503.396393
213.038284	294.116455
224.055939	100.488441
227.039902	556.600098
227.050766	81.614365
227.055771	168.875534
228.050613	11465.675781
228.065567	36.459667
228.080093	46.8395
229.058105	12063.27832
229.077515	81.567955
230.074921	109.987373
238.048126	88.161736
241.057205	38.948734
252.049362	309.604248
252.064697	62.412395
254.065964	267.476837
255.073929	5395.236816
267.076416	175.218689
268.07608	95.911552
268.082855	101.281975
269.089935	2233.470947
270.060638	244.973587
273.043701	702.33429
274.056061	35.956745
278.102814	43.538136
281.093048	44.730438
296.112976	252.212646
297.122467	101.286324
301.039612	403.545258
303.034363	470.49649
317.0896	55.860989
321.045532	6127.359863
321.063507	88.033775
335.059326	119.735535
337.097504	84.211258
339.013306	44.566856
339.056091	24559.742188
339.078461	82.908775
339.189423	29.827057
340.046173	50.887482
340.078735	65.818993
340.089813	32.327847
353.072266	128.080383
357.103058	44.880947
375.094543	68.778656
377.106598	383.702484
393.104401	35.805653
395.096588	95.090675
395.119476	55850.757812
395.143311	775.189392
395.676575	35.213013
396.075378	39.539848
396.149994	32.695248
396.307922	25.043085
396.694	26.404818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221867
PEPMASS=574.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221867
SCANS=10384
39.018147	44.568195
86.057617	46.989853
91.053047	613.332458
128.061203	187.280228
171.080414	5530.491699
226.034988	179.013138
301.055573	74.660637
302.065277	265.504761
332.075775	392.500671
333.083099	1029.768188
334.122406	15.931078
462.129517	40.914078
530.14679	921.740173
532.155945	56.867901
574.173157	3984.486328
574.202942	88.689163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221868
PEPMASS=552.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221868
SCANS=10385
57.067627	100.934349
77.036575	2191.393066
79.026497	73.58728
80.011421	832.003235
80.034889	1643.043701
91.053398	1210.405151
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97.038696	2303.070312
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105.031242	69.30024
105.068802	930.618835
106.039261	4704.52832
107.085205	82.721176
108.056206	2431.224609
120.044334	882.344849
121.028114	103.289284
121.063736	469.437592
122.057724	2902.700439
123.043465	1838.20105
123.080109	155.828964
133.069443	107.949036
134.102951	316.305298
135.044128	1248.39209
147.066635	1076.582642
147.077271	130.517227
149.045685	3307.729248
149.069458	278.317596
150.066605	615.117859
161.106186	1565.355347
175.060028	1991.806885
175.085556	351.55191
177.04187	364.136627
190.072144	693.377686
202.072556	25177.482422
202.089722	73.486038
202.715439	41.969532
203.056595	1254.568604
203.07019	39.766285
241.089279	906.522034
246.099258	108.457245
280.082733	6661.311523
283.106567	909.5755
294.099609	1161.564087
310.091003	808.069702
311.100677	10393.77832
324.109528	848.484253
338.11795	142.124191
400.144897	257.936951
508.165131	6556.042969
553.196411	2032.976318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221869
PEPMASS=537.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-DQ4LKH74UY [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1
INCHI=InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)
INCHIAUX=MRHHSXHMRZMNIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221869
SCANS=10386
41.033188	846.66571
55.0252	307.446167
56.045628	306.344849
65.036125	438.733124
68.046722	285.622559
69.067047	4865.837891
70.062576	265.95224
77.03624	594.635803
81.04306	268.989044
84.079201	6190.773438
86.094963	1637.936523
93.056198	223.610031
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337.162262	93.271439
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356.164429	180.962357
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359.148224	272.074707
361.163116	2184.451904
363.17923	17827.107422
364.122345	136.84462
367.115082	391.575653
373.163574	4751.583496
374.112305	98.520485
375.180054	79446.820312
375.202698	1836.576782
392.113983	110.23748
410.110229	3452.498779
412.1203	134.357559
427.125427	224.491104
458.186157	107.745064
477.201324	7543.913574
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478.237946	99.617798
497.208008	4856.219727
517.214294	8692.303711
536.681152	80.189903
537.081421	270.175598
537.1828	454.812805
537.217224	320285.375
537.248657	19161.511719
537.420593	843.881104
592.324707	81.836586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221870
PEPMASS=521.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nastorazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
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INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221870
SCANS=10387
41.033058	784.730408
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55.050781	16366.630859
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143.06041	1326.946777
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226.123398	661.978943
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229.134094	3379.070557
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233.057358	672.160278
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259.143951	43726.59375
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274.154449	900.182983
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283.167297	507.979004
284.138824	6873.271484
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289.227356	1167.987427
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301.227661	17317.361328
302.14978	34444.195312
312.21994	220.084854
313.228424	4911.001465
315.206238	1102.713745
323.211243	397.523804
329.222137	326.242706
340.238312	4877.329102
341.222168	13503.836914
358.248749	13993.359375
384.228394	8657.586914
421.186951	1912.150879
503.265289	582.057007
521.27533	859.24469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221871
PEPMASS=543.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nastorazepide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221871
SCANS=10388
25.74733	11.0
32.818554	11.0
42.34552	20.0
45.69688	11.0
108.080643	15.0
132.064438	113.0
147.052811	83.0
149.067108	86.0
161.07164	128.0
163.086075	224.0
174.081406	112.0
184.070084	11.0
185.066544	137.0
189.137589	78.0
201.137268	22.0
201.152863	111.0
215.154617	127.0
216.079422	84.0
216.086349	84.0
217.133469	202.0
342.223785	65.0
380.219147	74.0
380.234467	53.0
417.31192	12.0
506.242035	11.0
540.282043	11.0
543.257324	275.0
544.24292	49.0
546.807068	60.0
575.670593	11.0
589.28595	11.0
598.118347	11.0
603.569702	11.0
678.535217	11.0
681.172485	11.0
789.055176	11.0
899.975525	11.0
943.708252	11.0
1256.911621	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221872
PEPMASS=602.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)
INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221872
SCANS=10389
284.064301	332.951447
289.131653	97.12149
341.163849	313.259186
438.215973	6430.506348
602.238647	4197.276855
603.266968	117.059639
604.396606	70.23069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221873
PEPMASS=580.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)
INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221873
SCANS=10390
70.062866	3878.334961
70.071373	101.455132
91.052795	2240.75293
121.038612	235.515976
122.09613	760.960938
141.067657	180.67128
170.09552	603.114746
234.087982	1079.376953
262.082825	283.438354
272.143494	54.9174
338.212067	19.93449
581.140747	31.28047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221874
PEPMASS=566.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befetupitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
INCHIAUX=ZGNPLCMMVKCTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221874
SCANS=10391
42.029049	2768.299561
70.062424	23.70286
86.05864	180.952805
113.071465	155.823364
117.069405	136.235687
119.084984	116.026352
128.061508	95.424843
156.080063	373.971985
166.065109	84.229698
167.070984	94.991508
168.081299	356.001923
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172.113861	87.694626
183.090988	146.157715
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195.091537	160.268982
197.107056	1644.994263
207.706818	39.227879
208.099792	76.189636
209.108231	1363.937622
212.129745	98.043694
216.112137	95.336227
219.019913	39.574322
223.122711	687.349243
224.109329	301.983551
224.119156	4727.461426
224.131973	162.40152
225.101913	448.500916
226.130966	284.403442
227.028915	3454.588623
227.118271	4469.176758
237.073151	605.494934
238.134109	5139.200195
239.131088	220.121628
241.133514	1449.66333
252.112122	1287.439941
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255.060699	11096.814453
256.40506	12.507714
266.129883	338.003052
267.058868	70.951942
268.144745	11304.776367
269.134491	503.153137
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272.388062	23.255234
280.145233	381.689514
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283.154968	378.00351
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310.156097	1620.302734
310.177002	43.831596
312.172363	758.662903
477.208191	121.940918
493.153748	35.234718
498.212982	11.212291
518.216919	263.354279
522.197266	4409.10498
546.212219	90.124229
548.21167	164.643738
564.196411	272.413361
564.220642	81.721764
564.985657	55.469597
565.615784	45.616936
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566.254578	16912.923828
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567.082703	18.325216
567.136719	44.494167
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568.054077	53.772476
568.275818	57.729046
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568.54425	14.274195
568.601257	28.744474
568.722107	59.843685
568.952515	25.079115
569.319763	11.614183
569.777039	13.401245
570.989258	12.216731
573.743469	11.539865
944.031738	66.640144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221875
PEPMASS=276.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOMATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221875
SCANS=10392
30.412188	57.823425
39.02063	533.724426
41.036201	588.611633
42.031956	927.241272
43.015816	525.863281
44.047989	1946.307739
51.021423	750.850952
54.466057	81.45459
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55.053143	1874.210693
56.048519	1158.795776
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77.038269	33174.546875
77.049805	288.307556
77.696098	11.630121
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78.044815	78.086105
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80.049622	602.726685
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82.06485	5473.957031
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83.08445	447.939911
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91.054268	31367.0625
91.0672	359.816498
93.012016	136.776184
93.057465	53.134441
93.069984	65730.523438
93.081451	718.687988
94.064751	1459.779053
95.049004	1811.719238
95.085648	4271.635254
96.080719	4974.460449
98.096359	14368.936523
98.108337	68.923378
105.044189	1108.059448
107.048958	3408.714355
107.073479	73.425575
107.084854	230.086212
108.081512	1193.058228
109.089127	1600.324341
111.080193	794.722473
120.080978	244.58461
124.112183	69464.390625
124.125504	631.377075
124.989082	13.58964
125.078651	68.836197
125.820526	11.158031
142.12291	46996.199219
142.136185	118.718254
142.283157	13.58964
143.143219	25.921986
143.412247	16.921038
276.159607	46933.566406
276.178802	279.220581
277.584808	48.209007
277.617828	13.32822
278.170685	139.371368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221876
PEPMASS=319.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robalzotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1
INCHI=InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)
INCHIAUX=MQTUXRKNJYPMCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221876
SCANS=10393
39.020924	545.565491
39.029865	29.340132
44.011078	939.291687
44.050167	87.973969
53.037357	1610.891602
55.052986	25623.716797
55.061588	39.984482
55.268623	28.553101
56.048088	256.021088
68.048531	268.769531
70.064972	758.569641
77.038704	781.612122
82.065369	181.147614
84.080704	488.541077
91.054237	225.606842
95.029625	227.10994
96.080627	120.08728
98.096992	75.60907
101.039177	252.352493
103.05423	9518.369141
103.06694	167.648376
109.045303	456.933777
110.097809	142.573181
115.053841	248.770203
118.065674	35.959747
121.044945	513.215881
123.023239	153.695053
123.031487	130.128433
123.060577	6914.795898
123.07637	108.519989
125.041664	296.79422
126.127129	778.17334
128.049149	76.64476
128.062531	59.529613
129.045044	216.987671
129.071503	167.025421
131.049667	1658.15979
131.142944	16.534407
133.040649	56.986267
135.060181	166.670288
137.038971	183.510162
148.069016	82.81617
149.040131	896.193604
151.018982	575.741943
151.055771	7281.009766
151.108658	16.188206
153.03363	193.268402
155.086029	87.870583
157.065414	92.569862
163.056625	902.504456
163.09024	99.764786
165.032669	457.203308
165.067596	69.881737
166.066513	383.993866
167.052124	190.484177
171.078247	96.603386
174.054596	165.009567
176.067001	42.228954
177.035187	2974.624023
177.048233	82.57621
179.050461	2860.995117
179.087753	348.539001
180.045013	73.47538
189.072037	141.050079
191.05246	68.897018
191.08667	101.046883
192.045074	148.018356
192.082977	87.609749
194.061066	14221.508789
195.054733	93.805511
203.087219	70.934135
205.075287	118.255486
205.104065	450.181488
206.061432	2487.71875
206.084106	96.928459
211.071655	66.625687
211.088303	680.839355
216.10318	278.675873
220.111969	396.062469
221.09787	298.248444
222.128937	108.686508
223.087997	601.342224
231.080704	207.626236
246.093109	997.928406
246.102386	157.973557
247.120667	55.928337
248.108337	6440.379395
249.203903	30.976513
249.75943	23.561829
260.108643	145.349716
260.150024	100.360939
265.134705	5483.022461
267.060333	20.720963
276.177399	287.112701
277.134796	574.877502
302.155243	564.372192
319.181488	2399.018799
320.19342	186.885056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221877
PEPMASS=407.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Samotolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21
INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3
INCHIAUX=ACCFLVVUVBJNGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221877
SCANS=10394
41.036873	252.037155
43.016048	126.316841
45.031727	909.671143
45.036114	151.851791
55.054459	103.27372
57.03286	152.50769
73.064453	3821.525146
317.140717	249.748489
319.105377	46.78175
319.120087	807.030762
319.131775	96.008347
333.136383	134.445236
334.147186	56.379276
335.119476	92.81501
335.133148	102.959671
335.150818	30371.169922
335.173462	157.940247
336.140259	202.831055
336.398438	14.451524
337.011017	17.130835
337.074432	12.017506
349.16629	1013.750488
357.174225	69.693901
375.183777	172.966614
407.207733	16847.412109
407.231323	158.729813
409.271149	32.129951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221878
PEPMASS=434.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Win-33377 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
INCHIAUX=NAMOLZVVTPNNTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221878
SCANS=10395
44.033978	76.537659
44.047634	3355.243652
70.064323	169.570282
70.069832	73.34816
72.080223	8966.699219
72.090492	12.225586
74.095512	186.296387
78.985504	47.383793
85.088158	116.803535
86.096283	194.761185
97.065575	11.280571
98.095383	16.121042
100.090637	22.327377
100.111938	45934.324219
100.123901	479.603271
100.665009	16.576109
100.706459	13.21538
100.75325	11.239326
100.810509	11.753585
100.83004	31.173403
101.344055	10.386376
105.034348	42.772526
108.01123	223.975021
117.058403	68.345024
248.052856	31.314644
249.062454	24.289581
253.058884	95.317711
254.054428	13.309102
254.063217	1515.388916
255.059143	53.042068
266.063232	1941.081299
343.056915	103.545052
344.059662	37.143513
361.067139	1277.641968
434.158691	199.208328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221879
PEPMASS=390.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1
INCHI=InChI=1S/C23H20ClN3O/c1-26(22(28)15-17-7-3-2-4-8-17)16-20-23(18-10-12-19(24)13-11-18)25-21-9-5-6-14-27(20)21/h2-14H,15-16H2,1H3
INCHIAUX=JRWHQCQVVPMWOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221879
SCANS=10396
44.04763	1059.153076
44.051884	91.424744
51.021858	318.272552
65.037827	283.685669
78.025131	41.12009
78.033569	7881.138672
78.045654	60.261971
79.041985	310.450195
91.054245	8640.347656
91.060791	103.010864
95.059822	652.525574
95.071411	47.497383
96.044441	533.318115
96.05217	34.119419
104.049438	122.647697
109.076637	247.134933
119.059525	52.919674
130.051941	37.299946
131.062531	71.209557
132.079163	118.192657
135.091721	279.016754
137.014603	300.406921
149.014496	33.38689
164.025421	163.390915
178.043442	267.83905
180.038986	73.736977
194.085709	85.008072
195.093246	135.563751
205.075836	466.276459
206.083633	1308.32251
215.036362	2614.543945
217.032501	292.705414
229.052673	1816.511475
229.070496	33.999897
231.046097	202.685211
231.05426	100.642776
231.068283	414.563721
233.067429	39.559025
240.044006	18.21562
241.005508	40.582798
241.052597	15876.110352
241.06546	45.371002
241.074509	113.791489
241.085144	10.836837
243.049698	2592.247559
243.067001	57.027348
244.0513	28.608727
244.065826	92.871521
244.078934	53.386467
256.065155	206.750244
270.071991	113.746696
272.095337	1230.544067
272.115021	15.502826
274.091278	159.596893
284.057281	51.761387
299.080658	59.924694
390.020813	36.473591
390.136414	20157.931641
390.159912	96.484009
391.162842	92.749237
391.492889	22.927349
391.552002	16.627268
391.748322	10.643824
391.797913	52.992619
392.059265	27.812658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221880
PEPMASS=335.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160544 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1
INCHI=InChI=1S/C21H18O4/c22-15-6-4-13(5-7-15)21-18-9-8-17(24)11-20(18)25-12-19(21)14-2-1-3-16(23)10-14/h1-11,19,21-24H,12H2
INCHIAUX=IFSBVHHCXQBPNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221880
SCANS=10397
43.016808	85.989319
51.022476	42.271111
65.03788	416.523956
68.997452	144.95256
77.038216	179.377136
79.053818	75.180321
91.052994	82.647087
93.033791	581.986084
95.050034	147.012009
103.053619	39.185532
107.048973	1595.962158
110.035721	28.586054
111.045364	70.850822
121.041428	60.007542
123.044365	363.275238
131.0504	359.029572
145.065079	45.565269
147.044235	93.578796
197.060333	27.762583
197.096741	63.674522
198.068176	39.189758
210.067383	28.163673
215.072464	98.263199
225.093338	314.381012
228.078461	24.646404
229.079605	39.83147
241.084702	31.390675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221881
PEPMASS=341.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221881
SCANS=10398
41.036667	92.424492
43.052547	425.40918
61.008545	140.932236
77.037849	252.656128
102.035912	148.93689
104.04863	229.614227
107.046654	60.388302
117.021851	226.704819
120.044342	97.855202
123.0112	37.644527
132.045853	87.884682
132.07048	88.94416
134.058899	77.918312
151.031708	161.761353
158.048828	146.910034
159.055664	458.924591
163.032303	58.652287
164.039764	130.495087
166.031631	70.371239
173.070923	1970.556152
174.079803	269.843964
180.029297	93.236282
192.035873	1214.677979
207.058701	3279.195801
222.083633	97.543159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221882
PEPMASS=566.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befetupitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
INCHIAUX=ZGNPLCMMVKCTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221882
SCANS=10399
41.036919	176.836441
42.03204	1532.818359
45.031776	128.578918
68.047661	111.309898
83.085274	156.33609
86.059486	303.540558
113.072395	97.584656
129.069595	301.795532
155.075333	93.48243
157.086533	89.909256
166.064377	310.25177
167.071609	256.578918
168.081848	213.03447
182.093246	203.040894
183.07074	100.578911
196.099442	264.950073
197.108307	1199.180176
198.097931	73.13163
207.082565	82.827477
209.108688	947.789307
211.084274	335.978882
212.129791	110.237076
213.129044	121.792038
214.134415	80.923958
215.045273	80.628761
222.101639	192.654266
223.11174	297.282349
223.125107	174.297729
224.119217	2668.810303
225.104233	141.040894
226.135162	273.673004
227.028946	2114.156982
227.117432	2702.667236
228.126495	110.610794
236.12056	152.116928
237.071152	273.001831
238.13501	3168.350342
241.135117	549.414429
243.149551	206.614059
251.139816	105.304161
252.114059	515.417908
252.148239	298.086914
253.112442	108.19297
253.134338	1089.834595
253.156708	123.569954
255.06102	6688.162109
255.112854	40.412132
268.144135	4871.878418
269.139191	456.643005
271.14447	7721.559082
282.093201	65.102226
282.1604	8602.387695
285.160583	1303.547729
296.086609	1242.223022
296.139496	2825.470459
310.156403	575.904175
311.149384	95.847923
312.171509	232.485931
481.171539	76.932922
498.226044	165.634506
522.198364	2267.255127
546.218323	1256.491333
564.866211	39.552723
565.859558	38.538021
566.016479	64.660698
566.035156	104.044106
566.109192	111.842041
566.144104	126.623016
566.183594	393.049164
566.223938	164454.03125
566.252319	7635.98584
566.635254	54.14312
566.929871	378.819244
567.188904	174.941147
567.455994	73.669655
567.586975	46.0
567.649536	30.461981
567.881042	46.760208
567.895935	59.5938
568.031738	28.959108
568.048035	23.690098
568.079346	25.350794
568.450317	34.745693
569.336609	50.274754
569.371033	46.014702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221883
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroquinidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3
INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221883
SCANS=10400
37.005005	66.314102
39.020962	157.72525
41.037216	118.747017
42.03215	196.012665
43.051392	90.27124
44.047676	109.190659
53.037426	78.905235
55.030476	17.289824
55.052963	5246.160156
55.507774	21.567863
56.048481	117.1175
65.037117	130.275406
67.053871	846.339355
68.048714	311.356537
69.069168	321.339386
70.063881	216.064682
77.037849	95.863518
79.053253	146.405991
80.048843	257.989807
81.07019	188.060257
82.064934	1559.674805
83.048775	115.578773
83.062012	63.023308
83.085625	451.334595
84.080696	606.643982
84.09166	59.655792
91.053452	75.1959
93.05735	85.024239
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95.086082	374.433624
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102.048119	64.365326
105.068871	143.915207
108.080147	643.158936
108.085381	106.93882
109.101646	79.646576
110.096443	2298.181885
112.111671	222.705826
117.058212	308.699554
122.097061	301.943054
124.112022	310.793976
126.127464	471.189606
129.054718	77.23288
129.05838	35.947674
131.075043	87.230934
134.095444	100.745941
136.074646	93.36631
136.112823	454.183319
138.125214	187.50322
142.06636	183.494431
143.071808	287.179474
145.050827	203.648239
150.126572	95.065208
154.065231	407.689423
155.072205	458.466705
158.058945	224.535538
160.075821	2830.352539
160.090576	62.87561
162.09201	393.495972
166.066956	117.558647
167.07457	178.579712
168.067657	31.390177
168.139145	664.120117
169.052994	162.830734
172.075653	2191.119141
174.090088	477.198975
174.130905	53.041847
183.06546	117.628136
183.07132	39.197033
184.075775	986.429443
186.053879	117.896782
186.092087	1188.501221
186.101028	102.182465
188.069946	255.980698
188.109085	50.632313
196.077423	181.326477
198.083786	131.569397
198.092178	622.896484
200.070663	61.323017
201.108047	116.091515
202.085571	209.640244
210.091202	445.154755
211.084518	20.643513
211.099564	76.852394
212.108643	215.029266
213.09877	70.30442
214.085175	167.410019
216.10202	36.663418
224.106659	250.525162
226.122635	196.799484
227.117233	1113.093872
227.127289	49.461632
234.121445	88.161835
236.105316	148.478867
237.09874	65.536415
238.121857	139.227203
240.139618	81.822922
250.14679	32.59993
251.118347	106.10128
251.137878	30.220098
252.136368	120.038788
253.132584	932.873291
254.154572	93.90345
265.135834	124.735527
266.156769	277.331116
268.168121	75.417366
270.185699	85.111855
278.166168	47.537594
280.172211	452.80365
281.163971	784.001099
282.185211	49.882179
292.17215	116.3396
297.19635	150.843277
298.182373	98.566536
299.202423	141.065872
299.213593	394.40213
307.175903	132.053497
309.196442	6192.052246
310.746796	28.151514
327.190948	89.4002
327.207062	15137.676758
327.230988	141.525497
327.552155	34.994202
328.110687	22.605581
328.517792	10.110046
328.745514	16.531235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221884
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baicalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
INCHIAUX=IKIIZLYTISPENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221884
SCANS=10401
71.011749	106.380363
73.02887	292.299988
85.028641	214.949005
103.053558	431.784943
105.03318	274.931641
113.02243	203.107056
123.007835	1088.914429
271.06015	19996.492188
271.080719	82.494682
271.985779	14.402681
272.030457	23.528143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221886
PEPMASS=464.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bilastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221886
SCANS=10403
45.032112	736.112366
55.054585	11.820814
59.047935	153.549026
73.063728	197.933609
79.053917	162.400864
82.064545	386.068939
87.043304	129.266113
91.053558	187.624298
92.048897	106.23275
94.065331	80.471573
96.081245	1388.673218
105.070168	1005.467163
106.064796	51.821259
107.061905	80.006935
108.081772	110.942528
115.053772	36.628326
117.07074	164.431732
119.062531	92.469833
119.085152	269.991486
121.064957	438.95578
121.075607	69.447716
130.077774	80.439438
131.085098	108.141853
133.076141	795.849304
145.100845	1868.213501
147.089355	28.358784
147.117905	215.018311
157.077866	49.537998
170.085358	55.796093
171.093018	67.781776
185.107834	410.299255
191.106903	805.486572
191.117798	132.796265
213.13588	55.62299
217.134399	115.452896
243.151337	43.771061
245.164047	24.821348
246.150177	114.002884
257.155029	67.634346
257.164825	776.131897
258.161377	60.652412
272.164551	3035.203369
272.192596	43.289803
273.162506	38.664928
274.192596	177.036072
286.191223	727.932678
392.232483	72.550346
418.286316	62.234703
462.275543	1499.166016
463.912994	15.06898
464.086914	11.951772
464.240326	38.670124
464.273468	194.033264
464.290619	19263.517578
464.31189	87.481628
464.324615	21.358702
464.436157	13.168559
465.770691	23.811558
465.940186	14.859437
466.130066	13.361388
466.638824	22.136963
466.740631	16.606073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221887
PEPMASS=480.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221887
SCANS=10404
44.011654	86.483536
77.038376	409.403625
78.034027	975.14563
78.045631	179.131195
79.053619	1324.333374
80.04924	31.585981
91.053627	63.271324
93.057037	657.034119
93.069298	50.748825
96.044006	166.789032
97.663948	68.043007
106.013412	85.664291
106.065193	43005.347656
106.076973	612.1474
107.004982	39.090088
107.011482	29.761898
107.017838	18.251774
107.022827	14.336669
107.06057	192.450485
107.279099	32.141445
121.064758	12737.56543
121.073624	89.872353
123.092438	813.254639
133.076416	161.779419
135.091919	1228.852051
135.098495	104.196327
149.070984	2518.38501
150.09053	827.674438
152.06102	330.122864
165.070145	1752.187988
166.078278	166.254913
167.064224	54.835438
167.085571	13686.552734
167.095566	109.028969
167.103073	35.718964
167.112045	18.739632
178.087082	46.562649
181.064758	353.331085
190.067032	61.555828
192.081909	1126.554199
193.064468	2094.86499
195.081116	1157.325928
209.106003	246.515976
210.044815	19.90082
210.091339	26710.369141
210.111954	34.010979
210.974655	15.22963
211.045624	30.901917
211.06839	78.660339
211.07637	47.652306
211.260269	13.830668
211.342148	18.297291
222.089218	39.569134
226.124939	139.055603
272.145264	58.780113
286.124054	33.740765
297.137268	194.620743
298.143158	84.898399
303.149506	389.530243
314.164673	211.962006
315.118286	35.573601
315.148987	20334.097656
315.170593	252.634201
316.201904	24.06842
316.902344	24.067835
317.38504	10.001887
332.177734	669.56897
462.215485	114.093529
480.227386	1804.178711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221889
PEPMASS=487.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1053621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1
INCHI=InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33)
INCHIAUX=RCTWUPQMPJEKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221889
SCANS=10406
104.04966	21.658005
131.060638	1444.417236
132.059723	43.334599
132.068497	8120.550781
132.076538	33.302887
132.087692	60.438744
133.078766	28.53093
198.090897	67.650169
253.071884	64.705162
253.079422	68.478302
277.056854	38.74086
289.054718	388.447327
290.051758	73.641876
321.1138	56.711128
335.069061	41.970058
337.080872	81.589272
337.087524	137.343552
356.08136	251.267929
357.069733	40.839291
357.092773	458.345154
358.099792	20.45797
431.159912	45.585312
467.138458	489.470764
487.142944	261.362701
487.148621	35.100254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221890
PEPMASS=336.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PANADIPLON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21
INCHI=InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3
INCHIAUX=ZGEGOFCLSWVVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221890
SCANS=10407
35.996605	42.638756
37.005703	77.924904
38.012634	377.492279
38.016823	53.553459
39.020844	1409.907227
39.02182	83.170944
41.036442	1830.159424
51.993031	75.087265
55.027649	185.52005
69.016762	22.145971
69.023407	66.076218
69.032898	9856.729492
69.038597	104.108368
90.034256	154.754715
129.044601	640.995117
130.039398	39.864536
144.056442	180.417709
145.03891	581.912903
147.055161	67.66716
154.040726	308.855133
171.071136	75.953033
172.051224	1560.953857
181.051086	180.409302
199.062103	157.386215
226.054764	50.536259
226.0728	13940.402344
226.091675	66.039413
227.067978	52.806755
227.093384	27.09791
227.170471	14.867885
227.206787	18.297806
237.07666	49.788769
268.119812	5982.131836
268.135559	63.193138
269.113831	142.662491
269.144592	21.818548
294.097076	489.080475
336.145264	53.110401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221891
PEPMASS=336.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221891
SCANS=10408
71.9515	37.390831
101.949394	656.349548
174.054703	48.405163
179.964844	370.790375
197.971527	58.578556
216.062775	1209.669189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221892
PEPMASS=314.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221892
SCANS=10409
39.021061	109.312477
43.016079	386.469513
55.052811	18.124857
65.028885	41.370499
65.037971	3190.958496
65.044426	70.457634
65.047302	31.150354
77.038841	41.159306
82.06395	70.913948
92.049896	548.064209
93.033653	2560.384521
93.038986	89.903618
106.066132	324.829468
110.060226	6537.84375
110.069756	51.186409
110.075775	68.918266
110.482788	16.68619
111.044266	112.337273
120.974045	30.68425
121.028481	16563.201172
121.040367	882.518616
121.047531	26.872839
121.901085	16.100437
122.121109	10.994901
122.273109	19.553587
122.482811	13.78977
134.059402	141.366486
152.070969	5795.347168
152.078644	53.283035
163.038895	122.110374
194.081116	404.122559
296.088867	40.246635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221893
PEPMASS=502.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIN-117 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1
INCHI=InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3
INCHIAUX=XIYDIPLATGRHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221893
SCANS=10410
42.032001	362.337341
42.041073	87.001038
44.047794	563.452393
56.048252	895.192993
58.064316	73.643066
70.064644	2424.397461
77.037132	97.866699
82.065086	193.781281
83.024361	527.907593
84.079445	42.317017
86.05928	34.94685
94.065041	812.46283
96.081215	933.049744
96.08918	24.683573
97.089668	106.95546
104.050179	26.785664
114.090179	98.508301
115.051384	29.526377
115.055885	49.304363
128.063019	96.633224
132.04335	199.580933
158.059052	112.869881
158.979507	88.596581
160.974167	37.319111
163.032211	107.609352
170.97757	71.820107
171.045319	61.35638
186.053696	29.703264
199.009216	126.787453
201.004333	46.343979
217.065155	75.3694
227.07962	88.432587
228.034271	997.809753
229.061188	391.518677
230.031403	224.96196
230.048859	110.174538
230.057053	33.145184
232.044174	23.631453
240.035339	111.769981
242.049896	3276.146484
242.060822	44.325878
244.046005	899.462158
244.057953	58.895535
254.05191	58.279552
255.076263	592.489441
256.057037	59.037277
256.067657	101.912636
258.062988	59.366119
268.060211	60.047817
268.066437	684.984192
270.064697	127.802292
270.08194	545.535522
271.080536	29.141731
272.076538	99.158638
286.068176	117.57621
286.076447	2624.326172
288.067657	68.90551
288.073242	643.003174
288.085388	44.713913
461.108185	22.849108
484.122101	157.626114
502.029236	28.950424
502.129242	4700.739258
502.166473	18.259491
503.136108	226.659821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221894
PEPMASS=460.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1
INCHI=InChI=1S/C22H22ClN3O4S/c1-30-17-5-3-16(4-6-17)24-21(28)14-8-10-25(11-9-14)20(27)13-26-18-12-15(23)2-7-19(18)31-22(26)29/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
INCHIAUX=WYSJLNQGGVKBCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221894
SCANS=10411
55.053371	182.317062
56.047871	144.855072
84.080437	1175.94812
84.087784	104.105568
93.05719	206.169846
94.065865	371.159119
112.075417	3240.045898
122.059418	132.111877
124.075821	507.624176
162.090073	70.58812
169.982758	5099.932617
169.992661	90.708122
170.877014	48.052746
171.979294	910.319885
172.001251	78.178078
174.0905	682.286438
197.977356	6170.283691
197.986847	42.75481
198.97052	73.036194
199.973801	1061.773438
218.135529	26.486231
225.972595	2445.430664
225.985168	48.843277
227.970001	465.956238
235.143753	1078.562256
309.046173	19.757174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221895
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221895
SCANS=10412
53.037746	174.622177
68.994568	267.79422
78.033607	100.205978
80.049057	103.303802
93.032928	103.136765
151.005432	52.437267
152.046036	84.169998
154.019547	78.995712
155.062164	116.0774
167.072998	103.286606
168.069687	49.192883
168.081009	377.599823
168.089096	17.443974
175.018097	71.616638
179.00119	416.59848
192.067734	62.613976
201.031845	165.579453
203.051071	53.256157
217.069275	63.832176
218.024338	262.639587
224.006516	59.27425
228.999649	182.106949
231.022919	137.210815
231.031403	262.544525
232.04184	46.351624
235.063065	147.391479
243.017502	44.411602
245.046127	360.403717
246.055954	667.491272
247.043976	84.281357
248.996307	48.830364
249.003967	2932.39917
250.026123	105.121475
252.037277	64.205269
254.035675	131.648788
272.007599	107.930244
272.043335	74.767654
275.037018	200.036377
278.01709	80.801231
280.013275	49.525536
298.020203	115.612083
298.026703	141.295822
315.050262	875.668152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221896
PEPMASS=517.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221896
SCANS=10413
53.037575	715.587341
55.017345	175.09285
57.032719	122.580688
69.033234	402.132111
71.048424	115.398804
73.028313	462.973755
75.044022	117.137978
77.023102	1236.239014
81.033318	1785.937378
85.027863	287.145508
97.028587	672.080139
99.044075	465.641815
103.053795	96.355957
109.028046	852.279114
109.036674	101.734123
117.069427	92.155457
125.06044	598.087769
127.039276	481.282288
130.98497	14.212406
131.049393	18869.132812
131.058685	196.314865
131.066788	45.352997
131.144745	31.787947
145.051025	46.857555
145.065399	779.360474
151.03743	175.022934
173.059799	2138.900146
179.071747	45.469654
215.069992	95.257317
239.071655	98.047462
297.112061	927.727539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221897
PEPMASS=539.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221897
SCANS=10414
82.943726	32.180565
243.048599	229.407806
319.09256	399.887177
367.101379	74.76828
539.151428	1839.805054
539.171448	31.545244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221898
PEPMASS=395.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LGD-2941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F
INCHI=InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)
INCHIAUX=HWLLYFXDDGGHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221898
SCANS=10415
39.02063	50.840679
41.036354	65.926773
42.032013	91.025208
43.015621	174.031204
45.032059	130.735016
51.02084	43.779205
53.038738	101.269501
55.017128	511.894104
55.053066	2176.174805
55.058846	78.423508
56.048386	73.978622
59.028366	139.557251
65.018761	719.301819
65.038582	154.191925
69.032822	62.032909
71.049423	182.172836
73.043983	63.644852
77.018822	139.905762
77.036987	87.491615
79.054054	315.661987
83.029259	220.860443
85.044724	1293.720215
91.03566	143.465179
99.060974	120.718369
102.023659	63.434628
103.034737	262.3815
105.014252	195.531479
109.044601	3012.331787
113.021027	45.664162
114.028557	106.706833
119.068542	66.815742
125.021301	470.679565
127.035858	1450.118164
129.051483	2150.838623
129.068192	102.32058
132.069321	61.637226
137.053085	63.659756
139.037949	37.051018
141.057846	30.429314
149.057816	1579.416992
160.06308	92.36277
166.048965	59.049694
167.068008	308.977539
180.063751	46.76004
181.058197	137.869522
184.037094	122.765114
186.077972	55.064636
189.045609	73.254372
191.043167	163.687759
200.031403	191.925995
200.05748	151.267914
209.042343	51.200855
209.052704	78.451424
211.042053	113.9179
211.048553	201.605606
212.032242	29.6623
213.038574	112.859169
215.053864	28.380924
215.06308	51.731934
227.037369	73.730568
227.042664	562.328125
227.055054	269.694397
227.079269	66.778633
228.050507	5728.714844
228.066925	41.789452
228.903336	21.925959
229.058334	7185.199707
229.067993	152.863815
229.633072	24.2332
241.052475	34.243412
241.060913	167.136261
252.047379	317.14743
252.063156	42.175976
254.066238	214.159897
255.074142	3729.401611
255.092026	41.763206
256.065704	55.337261
267.074219	96.102715
267.080963	21.935638
268.08255	80.40728
269.089355	1186.97644
270.063324	197.432526
273.036652	51.990673
273.042572	322.656647
283.028687	129.56749
296.113647	137.288696
301.040283	299.340759
303.036835	422.464386
309.045898	67.450478
321.04538	3384.909912
321.067871	70.551544
337.093933	39.222969
338.989685	36.930962
339.030853	81.101761
339.056244	14373.907227
339.079041	83.941406
339.086731	29.708891
340.047394	46.4478
341.054626	21.863653
353.07254	212.317078
353.079193	33.650627
377.107239	451.675934
394.689819	62.149094
394.983643	27.047777
395.032104	22.107485
395.065338	22.650846
395.119141	33590.214844
395.1409	217.277771
395.554596	18.959938
396.173004	40.191261
397.595947	31.599522
397.855072	37.025108
398.326996	19.369232
399.134766	25.913601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221899
PEPMASS=574.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221899
SCANS=10416
170.046448	54.93903
332.07608	280.830109
333.084045	356.941528
346.091949	179.5457
530.143738	392.996704
531.155945	113.612167
574.173645	1545.768433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221900
PEPMASS=552.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221900
SCANS=10417
65.037041	62.15567
77.03791	439.052917
79.028503	29.007404
80.012611	79.573593
80.036591	437.009369
91.054718	304.180878
95.049515	376.39801
97.03904	332.604919
105.058487	70.246544
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106.039986	1514.355835
107.02227	59.972576
108.056854	372.124451
109.051941	231.487793
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117.05899	82.563469
119.060387	109.659935
120.044243	114.145897
121.026436	45.577274
121.064194	203.564209
122.058655	743.56958
123.043251	302.445801
123.048668	88.454979
123.06691	1032.144043
131.061432	148.819321
133.052185	466.17804
133.100525	444.544434
135.044296	412.688873
144.042267	64.815384
147.053909	39.465462
147.065155	96.398544
149.047455	620.157227
161.10762	357.609924
171.080338	29.641352
174.041855	46.557041
175.05986	146.62468
175.086227	78.897728
177.04187	138.726913
181.066742	26.168152
189.0625	57.307339
190.073746	105.195839
197.059662	75.98172
202.061325	34.281624
202.072556	5858.859863
203.055603	212.080002
203.068695	281.176788
203.095047	13.221589
205.059479	134.62822
241.083405	79.827164
241.090576	308.243164
266.098633	53.450031
268.096893	66.740807
280.082397	1534.954468
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282.098175	93.980591
283.104706	225.937485
294.100098	280.352325
310.094452	119.043671
311.101105	2761.696777
311.110992	57.443558
312.094727	43.168526
321.156769	23.422739
324.108154	343.882324
355.129028	188.519836
400.150269	43.66238
508.165955	1628.329956
508.203217	98.518051
552.190796	1761.452393
552.23407	45.260853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221901
PEPMASS=537.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-DQ4LKH74UY [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1
INCHI=InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)
INCHIAUX=MRHHSXHMRZMNIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221901
SCANS=10418
41.037308	281.842346
67.053101	204.236465
69.069183	1450.56665
70.06498	68.690514
77.038445	371.06958
80.948204	83.090813
81.057831	100.702507
84.080681	1842.499023
86.096901	877.164917
93.059242	189.040695
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104.049553	575.163635
105.046593	216.633118
106.065613	188.12059
107.06002	115.863785
110.095207	237.118439
111.091492	3135.921875
119.059837	544.7323
121.075813	205.181625
122.095505	173.587708
125.05069	213.023987
128.031723	721.004089
131.059082	264.789673
132.063904	98.822014
134.072556	224.689072
142.045486	106.136215
143.07106	99.198326
145.056549	280.592438
146.07016	492.636353
149.051056	358.639313
155.041534	141.735916
158.07341	208.339233
159.075577	93.037048
159.088135	200.850708
161.092148	144.363251
163.048645	408.138092
169.05719	2331.360596
169.1138	95.917542
173.034897	174.156555
174.051239	406.237946
175.046249	125.81366
176.116165	223.834015
182.070648	138.115875
186.101776	355.035553
187.123581	455.811096
189.063293	3649.824707
189.139099	152.471848
190.060928	133.314194
190.144073	110.099167
196.098038	104.586632
198.052719	193.887772
199.053818	79.070465
199.065369	115.562653
202.134277	298.351593
204.148224	449.597137
206.072006	172.016708
210.091995	86.045403
212.069244	405.364105
214.134293	919.68927
225.060989	98.623688
248.062836	145.470764
265.096802	771.446899
290.094147	134.966156
291.156494	85.702507
307.116486	134.83873
315.161713	101.008354
319.111633	103.325302
320.136841	1544.868652
331.113617	84.702507
348.158295	126.512527
349.163452	843.708862
355.185486	133.912827
359.147339	231.16127
360.156921	360.521729
361.164215	967.643677
363.179901	7519.927734
363.204376	297.643707
367.119171	208.557938
373.16333	1925.976562
375.179321	31068.451172
375.200958	138.108597
375.444366	56.479115
376.664307	42.586636
387.124084	120.851791
410.108276	1294.651245
421.141602	64.685799
422.136353	62.326191
454.165253	37.124226
457.199951	139.458771
477.202393	3318.725586
497.208252	2408.368652
517.184387	137.884125
517.213562	3051.088623
536.933105	38.280788
537.071106	41.60334
537.21991	137951.421875
537.248108	3486.656494
537.626526	85.685799
537.906189	171.003098
537.922363	36.617775
538.422668	21.107517
538.746887	59.134598
538.800537	47.289139
539.159058	42.078819
539.302917	22.359606
539.362915	58.19833
539.727722	55.384666
539.92804	30.305847
539.954773	35.967766
540.098755	28.495823
540.297485	33.557938
540.790039	22.260443
540.837891	29.784964
540.854187	19.892483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221902
PEPMASS=543.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nastorazepide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221902
SCANS=10419
95.086227	112.0
119.069298	98.0
133.076569	97.0
217.134064	105.0
231.153656	52.0
246.089554	97.0
380.228516	205.0
424.212372	72.0
543.258728	583.950928
639.599976	11.0
983.474792	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221903
PEPMASS=521.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nastorazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21
INCHI=InChI=1S/C29H36N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h7-11,14-16,21-22H,4-6,12-13,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221903
SCANS=10420
41.036827	161.591629
43.016045	232.964981
55.053261	5945.435059
57.068966	4347.999023
57.073673	76.713646
70.02787	81.659622
72.080437	221.852707
81.072464	161.207153
83.085075	4165.0
83.092819	68.416679
83.096748	83.603905
87.078163	55.493626
92.049179	146.752777
94.064537	231.585358
97.079079	69.576805
98.097359	103.077583
99.081604	120.866478
104.049072	123.023987
106.064301	234.111603
107.073418	72.278465
111.104637	106.618515
112.113297	215.331284
114.092171	127.012558
116.048561	60.645355
118.065331	6781.422363
119.06028	2480.117432
120.043007	124.966911
121.076332	418.078033
123.083008	175.68985
126.09185	307.625214
128.050278	450.584137
130.065582	334.693359
131.060608	12324.65625
131.0737	141.654633
132.059082	230.967545
132.068359	33314.761719
132.076538	116.21283
132.081818	384.399719
135.09137	175.991364
138.055222	581.691528
143.060822	220.698242
144.044754	611.711731
144.076599	141.604218
145.076553	8697.355469
146.024994	427.35321
146.060303	970.909424
146.083344	904.377625
147.055603	8916.416992
155.060532	117.931061
157.076279	1853.815063
157.095993	68.16275
158.064774	216.007645
158.071213	1185.788452
158.098648	112.827354
159.055756	181.385437
159.091721	761.476929
161.071594	2558.039795
162.078674	6565.07666
163.05101	363.6297
164.032547	139.429214
164.093689	188.765518
172.111938	63.817055
173.070862	3073.010986
173.08075	64.863251
173.094849	295.41394
173.106445	75.440346
175.075089	137.218109
175.087402	1181.550171
177.063614	167.91095
184.086243	80.1744
185.070984	1821.641968
185.083969	58.016872
187.124268	305.910278
188.081009	995.886719
188.130936	708.327148
188.140121	49.216984
188.145691	273.149567
189.065857	1289.502686
189.072861	196.175568
189.138641	1549.993408
191.084137	46.135468
198.116638	79.256851
199.122955	97.639755
200.142944	2969.989258
201.089676	763.793274
201.13829	791.142456
203.082169	570.026611
205.062714	420.242859
205.131348	72.720917
213.138687	2121.027832
214.146454	5256.369629
215.067276	257.450409
216.077133	2924.364258
217.133621	18746.253906
219.148758	1884.76001
219.169006	69.404335
221.057602	130.04834
227.154846	530.00708
228.077072	1165.68335
229.133514	1059.671875
230.164703	671.361816
231.149017	7508.0625
232.16275	103.292664
233.056198	396.132477
233.127792	427.034393
240.151566	106.924706
241.134415	1881.544312
241.157532	1417.872681
243.150116	277.821289
245.078796	237.379608
245.12886	276.016205
245.165421	854.366028
246.087112	1424.82373
247.143707	1952.881348
256.144867	196.682022
257.129517	272.522949
258.160004	4306.253418
258.182159	93.225113
259.144012	19481.283203
267.149048	55.889133
271.14566	427.024017
276.170441	11768.061523
277.209717	106.035126
283.166779	176.091843
284.139313	3271.793701
285.131653	45.82505
287.211365	400.754547
289.229126	778.312073
297.20401	78.314133
299.211792	6114.73584
299.240906	60.621037
300.134613	89.143829
301.227814	9166.667969
302.138428	100.987343
302.150146	17606.636719
302.16864	169.470535
312.216156	62.677238
313.227448	2710.047607
313.24707	126.392471
314.222778	44.318993
315.206482	795.788757
323.210449	173.436203
340.2388	2158.121094
341.207977	76.482178
341.222748	7059.993164
358.249084	6925.558105
384.22876	4418.847168
421.186554	1013.470581
503.2659	331.211731
521.276978	80.069061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221904
PEPMASS=602.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)
INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221904
SCANS=10421
248.068863	883.878479
438.215698	14106.515625
441.28241	25.410076
441.735229	22.745955
453.154816	797.431335
602.236816	10784.448242
603.266968	162.556641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221905
PEPMASS=580.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)
INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221905
SCANS=10422
70.0644	16661.398438
70.074104	382.868744
83.086823	96.033463
91.054199	10294.099609
91.066971	65.016022
93.068871	11.51354
97.065498	64.446899
107.085297	29.097176
122.096443	4576.169434
141.066193	994.943054
153.069183	1209.962402
170.096085	2393.729248
234.086441	9051.420898
260.144226	468.809509
262.081726	1065.424072
266.138794	78.510399
267.148956	373.15094
277.146851	39.245243
319.180603	498.634827
442.209167	281.448547
578.394165	163.426208
581.363098	35.788002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221906
PEPMASS=276.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOMATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221906
SCANS=10423
29.548502	86.064499
30.450544	67.944397
35.415718	37.700413
38.015156	30.779076
39.02327	353.687683
41.038712	849.974243
41.046898	31.36244
42.034073	447.338287
43.017754	244.990829
44.049606	577.866028
49.007736	29.584272
49.056683	81.394409
51.023121	322.954285
54.033501	131.141861
55.018234	90.381599
55.054317	1435.131104
56.048973	717.176147
57.034142	75.824844
57.069744	244.462769
58.065109	3184.630127
63.734879	47.260891
65.038605	1352.63269
66.072083	21.722456
66.922981	47.241375
67.041595	289.471802
67.054153	13118.410156
67.065399	95.381523
67.069359	72.7696
67.59317	33.705925
67.70079	30.354578
68.049385	3313.962646
69.032776	148.502487
69.069565	256.409302
70.039505	23.759636
70.065002	2365.229248
70.71183	28.988806
77.03846	16470.207031
77.049355	137.668503
77.29393	19.47798
79.026024	35.023849
79.047501	89.595032
79.054031	5624.405273
79.063728	108.905762
80.04911	204.418182
80.060562	93.779961
80.169044	17.157326
81.069664	477.619781
82.064995	3439.915039
82.075279	23.574888
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83.08532	370.870148
85.655426	73.08017
91.053963	15720.742188
91.066872	37.923168
93.034851	11.603264
93.069748	32106.470703
93.081207	119.070587
93.350479	26.755894
93.356552	13.593057
93.529884	15.304981
93.579971	14.058735
94.065117	460.0112
94.145805	26.424162
94.738281	21.151815
95.049248	444.435028
95.085617	3116.897949
95.770905	14.30412
96.080582	2174.515137
98.089027	80.187935
98.096214	8241.664062
98.105774	150.923355
105.044754	997.643311
105.069054	50.684742
107.048714	1478.716797
108.080414	809.414612
108.088593	54.435776
109.088272	818.881653
110.195938	74.792099
111.079102	401.326721
123.524529	57.102215
124.11187	42471.851562
124.125961	560.327087
124.443657	31.853579
124.785698	19.200344
125.108978	49.438496
135.044434	67.472527
142.0354	36.989349
142.114548	21.658903
142.122375	26155.203125
142.136505	192.999817
143.138412	48.867851
143.571701	26.08029
217.791229	42.590797
276.049744	50.082035
276.159302	28933.783203
276.179688	198.578979
277.1763	143.511261
277.628204	25.95282
310.628357	10.554366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221907
PEPMASS=319.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robalzotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c2CC(N(C3CCC3)C3CCC3)COc2c(F)cc1
INCHI=InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)
INCHIAUX=MQTUXRKNJYPMCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221907
SCANS=10424
39.023457	166.89772
44.013119	762.403625
51.425518	57.311695
53.038677	1209.596558
53.045681	40.450394
55.054375	21344.330078
55.062298	180.244858
55.270157	31.419144
70.065277	856.64093
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82.064476	246.417206
84.080254	171.694595
91.055168	122.834068
93.663338	59.124779
95.028694	46.318027
95.123795	28.679661
98.096916	161.777832
101.039154	309.601654
103.054024	8301.158203
103.061607	264.393463
103.140518	17.475822
109.044502	448.08371
118.064934	63.744904
121.045334	457.938873
123.060257	5876.933105
124.713432	15.608515
125.040497	90.197754
126.127739	376.643982
127.057457	85.267075
128.050797	120.382576
131.048416	1392.761963
137.128479	13.748432
139.051971	98.572273
146.053391	124.129059
149.040359	1192.703735
151.019196	212.096191
151.055374	6678.058594
151.661972	13.988312
161.076752	169.975189
163.055573	700.059265
165.033981	311.321838
167.050095	265.641479
174.05397	182.853592
177.034851	2472.354004
177.045609	193.37262
177.069504	120.079933
179.05043	3128.484863
180.081009	115.375397
189.034409	44.862984
191.085922	252.044174
192.045303	407.909424
193.481888	39.261066
194.061569	13927.107422
194.078964	80.387794
195.102325	33.890419
203.087845	118.489006
205.103302	572.981934
206.060928	2064.456787
211.087128	488.144653
217.108017	98.596016
220.113541	953.652344
221.09726	153.361115
222.128067	164.264938
223.087326	409.785675
231.083008	407.950439
234.127106	223.063019
246.094711	1196.171753
248.10849	7096.57373
248.129135	85.511681
260.107727	220.647324
265.134735	4456.435547
277.132202	579.120605
277.177307	249.525421
302.155182	411.17337
319.180939	2199.89624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221908
PEPMASS=407.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Samotolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cc(C(C)(C)O)cnc4)cc3c21
INCHI=InChI=1S/C23H26N4O3/c1-14(30-5)13-27-21-18-9-15(16-8-17(11-24-10-16)23(2,3)29)6-7-19(18)25-12-20(21)26(4)22(27)28/h6-12,14,29H,13H2,1-5H3
INCHIAUX=ACCFLVVUVBJNGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221908
SCANS=10425
73.064583	2366.850098
112.901688	10.240946
222.105011	10.759054
335.151306	19454.203125
336.328583	21.385817
337.158142	207.412506
375.18222	429.637146
407.206665	13072.649414
456.982971	10.240946
553.858643	13.168509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221909
PEPMASS=434.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Win-33377 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3ccccc3sc2c(CNS(C)(=O)=O)cc1
INCHI=InChI=1S/C21H27N3O3S2/c1-4-24(5-2)13-12-22-17-11-10-15(14-23-29(3,26)27)21-19(17)20(25)16-8-6-7-9-18(16)28-21/h6-11,22-23H,4-5,12-14H2,1-3H3
INCHIAUX=NAMOLZVVTPNNTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221909
SCANS=10426
42.03479	105.304375
44.049713	2535.414307
44.057526	22.562525
72.080727	9206.881836
86.095345	230.000885
96.676491	27.019487
100.069168	63.569141
100.101608	174.459976
100.112	49444.402344
100.124031	616.242126
100.721649	34.260223
100.815414	12.64432
100.909515	11.154933
100.957275	20.187082
101.108391	113.257629
102.082909	15.70657
248.053787	101.155167
253.054184	57.547817
254.063843	1025.444336
254.078598	44.523376
257.968842	12.272411
266.064301	1964.781494
343.05423	102.369797
361.06723	1370.589966
416.145752	61.195801
434.154602	31.447695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221910
PEPMASS=390.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1c(-c2ccc(Cl)cc2)nc2ccccn12)C(=O)Cc1ccccc1
INCHI=InChI=1S/C23H20ClN3O/c1-26(22(28)15-17-7-3-2-4-8-17)16-20-23(18-10-12-19(24)13-11-18)25-21-9-5-6-14-27(20)21/h2-14H,15-16H2,1H3
INCHIAUX=JRWHQCQVVPMWOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221910
SCANS=10427
44.049477	1296.144531
51.023094	147.6427
65.037628	77.66153
78.033646	7235.455566
78.043243	84.468742
79.041077	513.311584
91.054016	7765.394043
95.060287	326.622772
96.044518	620.531982
105.044632	131.655273
109.075829	610.330994
119.061119	110.052299
131.060608	248.144287
132.08078	157.928619
135.09111	347.714142
137.014267	143.102921
138.007996	40.973114
150.089767	121.75309
178.04187	499.496338
195.091934	93.399666
205.074005	248.68576
206.084778	1897.096924
206.097183	20.261986
206.108902	36.13776
215.036713	2669.537598
229.05278	2201.561279
231.041656	34.412712
231.049332	286.208435
231.067627	427.871368
241.032394	61.230507
241.052551	13766.825195
241.060837	378.572388
241.090851	28.675207
242.108917	10.488979
243.048737	1857.716675
256.06543	93.926117
272.094025	1883.225708
284.059814	93.525291
389.972748	27.057095
390.115417	109.556442
390.137238	20871.726562
390.159149	320.27243
391.225677	17.517832
393.35141	21.324413
397.401398	12.685966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221911
PEPMASS=335.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160544 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(C2c3c(cc(O)cc3)OCC2c2cc(O)ccc2)cc1
INCHI=InChI=1S/C21H18O4/c22-15-6-4-13(5-7-15)21-18-9-8-17(24)11-20(18)25-12-19(21)14-2-1-3-16(23)10-14/h1-11,19,21-24H,12H2
INCHIAUX=IFSBVHHCXQBPNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221911
SCANS=10428
65.038269	306.37381
68.996635	129.143768
77.03891	339.839935
93.033836	747.624817
103.055191	134.233475
107.048973	2203.546143
121.038383	140.298859
131.049774	160.909698
197.058319	64.559608
197.097458	32.167728
207.079575	108.74427
225.088028	236.008728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221912
PEPMASS=341.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221912
SCANS=10429
21.778	11.0
39.992733	11.0
40.848473	20.0
41.477249	26.0
43.053997	357.0
55.111477	11.0
56.029381	11.0
57.98716	109.0
57.991947	33.0
66.079124	11.0
77.039589	598.49231
79.053329	107.0
79.713829	43.0
88.616837	11.0
91.968666	94.0
96.003006	113.0
97.61673	11.0
102.032227	106.0
104.049744	233.0
104.640984	11.0
109.053352	101.0
109.352058	11.0
114.010849	103.0
117.021744	215.0
117.056252	71.0
123.014755	89.0
123.079216	121.0
132.067398	191.0
134.05751	142.0
134.733017	11.0
144.064682	84.0
146.045181	54.0
147.081451	145.0
148.062775	218.0
148.072968	298.0
151.008286	76.0
151.033371	91.0
158.048111	184.0
159.054169	345.0
160.068558	117.0
160.802643	11.0
163.033005	84.0
163.085159	139.0
163.109222	89.0
169.31929	43.0
171.525467	34.0
173.071594	878.044006
174.071106	22.0
174.448441	11.0
175.088486	270.0
177.067841	108.0
179.027328	197.0
180.35582	11.0
180.423325	13.0
191.810318	47.0
192.036484	347.255829
193.100189	11.0
194.02887	54.0
194.049194	243.564285
205.878235	11.0
206.414932	39.0
207.058258	2595.095459
207.072083	91.0
208.081299	23.0
210.327988	34.0
212.245667	11.0
217.135788	83.0
219.444672	11.0
233.040955	110.0
250.181015	30.0
252.796249	48.0
293.091492	11.0
327.676941	11.0
351.051544	11.0
363.699463	20.0
365.282684	11.0
373.128998	11.0
477.267456	11.0
501.981842	11.0
508.59079	20.0
510.774994	11.0
518.785583	11.0
612.22821	11.0
642.310181	11.0
655.673767	11.0
733.273621	11.0
745.350403	11.0
756.540588	20.0
799.912476	11.0
859.843079	11.0
893.885437	11.0
915.711304	11.0
1006.84314	11.0
1050.422852	11.0
1063.269165	20.0
1064.724121	11.0
1065.44165	11.0
1111.91272	11.0
1198.656128	11.0
1200.67981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221913
PEPMASS=537.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-DQ4LKH74UY [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2c(C(F)(F)F)cccn2)CC3)cc1
INCHI=InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)
INCHIAUX=MRHHSXHMRZMNIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221913
SCANS=10430
41.038692	167.935593
58.248234	16.788279
69.069931	1367.914429
79.054794	88.630936
80.050667	177.97728
81.045853	126.758186
84.080582	1390.332275
93.057846	81.856918
94.064415	731.740784
99.044136	84.522179
105.055908	111.758186
111.091835	1800.169189
119.05896	440.472382
121.077919	205.935593
125.050774	105.655228
128.030746	178.010025
131.060181	178.716507
132.066528	114.157341
134.06929	67.689545
135.090576	20.034321
137.068405	63.038551
145.025894	81.552261
146.072189	532.44458
148.074509	88.63517
163.04599	156.778244
169.058746	851.301025
175.047318	224.889679
187.123123	212.237686
188.113068	66.615105
189.063934	1433.693726
214.134262	245.517944
231.160995	115.177399
238.083038	151.935593
251.068787	66.861153
264.070374	50.615108
265.094849	453.869598
307.120392	65.665253
317.160065	141.207489
319.114807	94.945618
320.13623	498.388184
333.131195	57.167374
349.16275	550.109375
355.174561	115.719635
359.147461	58.098732
361.164276	427.265076
363.178436	2824.388916
363.202209	86.526405
373.163116	738.804199
375.179077	10172.759766
377.107819	16.788279
378.015656	26.709606
410.109375	415.58078
477.199432	1392.94104
497.204376	571.461121
517.216858	1235.303345
537.219543	52988.546875
537.248596	256.6698
537.415955	11.0
537.570801	46.552265
537.727417	27.679518
537.860229	53.862717
537.903992	36.221752
538.249512	112.373299
538.621765	44.191109
538.964844	34.322342
539.103027	20.921329
539.265442	84.8284
540.341736	35.901268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221914
PEPMASS=566.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befetupitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3
INCHIAUX=ZGNPLCMMVKCTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221914
SCANS=10431
42.034393	514.590759
45.033604	61.824989
177.126373	249.803513
197.108047	133.70462
198.112289	91.447868
199.11908	17.709723
209.107925	67.661911
210.108932	59.818104
213.132721	22.23737
224.118622	268.067505
224.131592	72.973907
225.14064	100.060753
227.028549	437.645355
227.118332	487.947113
238.134705	318.014008
239.141693	89.911179
241.131058	220.505051
252.114975	45.599316
253.133636	136.395721
253.154617	54.013371
255.059891	1259.824951
268.144867	1284.746338
269.153442	47.796909
271.143951	2583.914551
271.160645	126.673332
282.159515	2938.623291
282.181458	54.869255
285.159851	593.154663
296.087067	330.346893
296.139984	1165.60791
310.152435	169.326263
311.156525	113.479736
312.170044	55.930283
498.213837	26.406485
498.2211	71.706047
522.199036	836.797424
546.214233	467.784546
552.19812	29.734827
565.923462	15.895402
566.173889	132.504303
566.192993	127.829086
566.22406	53256.28125
566.252869	475.004669
566.692993	26.965216
566.931335	37.959255
566.960876	46.612068
567.340881	25.967072
567.587585	24.660133
567.644531	30.611677
567.757324	57.887695
567.788025	32.108337
567.857056	24.756926
567.879211	13.008672
567.966187	72.580727
568.068359	10.10552
568.328674	26.369913
568.433777	18.68541
568.561279	26.085228
568.617065	21.368763
568.686218	30.958275
568.719543	25.987005
568.860046	20.449219
568.887146	17.638929
569.040771	27.50918
569.066589	51.455761
569.521606	19.07415
569.863403	16.254601
609.34137	1299.885986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221915
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroquinidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3
INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221915
SCANS=10432
39.023178	216.194885
39.024014	39.691784
41.038795	188.983963
42.034542	296.974792
44.049503	192.274796
53.038689	190.757278
55.05439	4592.656738
56.049435	283.266418
67.054253	681.028748
68.048866	298.934021
69.070396	369.802643
70.065994	180.185074
79.055412	129.719879
80.049324	325.127441
81.06945	296.696411
82.064522	1253.914795
82.070686	68.035271
83.08506	416.312805
84.080704	485.898773
91.053947	153.722855
93.070694	225.580048
94.06459	152.783966
95.072617	224.005722
95.084999	128.772064
97.1007	60.455715
98.095856	424.810638
105.069565	74.534363
108.081039	413.801941
110.096519	1808.597656
111.079018	103.724472
112.111862	299.81665
115.054504	66.200386
117.056816	307.104706
117.065468	64.779327
122.095879	179.270294
124.1119	454.998688
126.128853	377.711884
131.073639	124.153343
134.097061	77.05838
136.111679	490.881439
138.127441	345.717773
140.140366	62.362389
143.071747	328.565094
145.049744	149.645187
145.066559	57.468769
148.110764	65.02224
154.065414	308.392487
157.053452	79.677681
158.059311	216.298233
160.075653	2389.681396
160.088623	30.537361
162.090775	316.743683
167.072647	332.286224
168.13765	414.32486
169.053055	115.497147
170.060287	246.741043
172.075394	1471.624023
173.075195	102.917259
174.092667	235.603455
182.058105	81.221283
183.068558	209.270111
183.105957	41.573948
184.076355	1421.025879
185.077423	83.648369
186.091888	1170.532227
188.072937	95.785942
189.078781	195.191116
193.088058	53.35284
196.076141	269.764435
198.090912	691.976562
200.070786	35.807411
200.108536	157.810074
202.08606	244.319489
210.091232	306.525604
213.104416	174.582687
213.11145	43.188053
214.087006	50.554451
214.122101	89.936432
224.1082	238.819153
225.102798	71.255989
226.121475	217.599442
227.117783	1105.17627
236.10701	86.27877
238.121643	39.543774
238.127457	117.359352
239.117386	122.969437
250.126358	33.925251
251.108047	95.405182
251.118179	210.650452
252.136948	192.773224
253.132233	882.810974
254.153442	291.100891
254.578491	10.81427
266.141785	54.57708
266.153839	440.677948
267.1651	81.163582
280.162964	92.724472
280.172302	356.19754
281.165527	825.229187
282.186218	69.482841
292.17392	57.308216
293.17334	43.756611
294.167999	65.558655
297.190308	64.479134
298.182861	97.447975
299.21106	94.393188
299.218231	127.017654
309.196533	5814.724609
309.216309	122.053383
311.015045	31.687603
327.206757	15043.925781
327.22937	82.477562
328.497528	17.2187
328.963257	11.739742
329.055969	28.848927
329.202454	95.111984
329.48761	33.711067
330.229279	22.632286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221916
PEPMASS=469.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baicalin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
INCHIAUX=IKIIZLYTISPENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221916
SCANS=10433
199.020798	94.812332
271.05838	366.830475
293.043488	202.561066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221917
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baicalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1OC(Oc2c(O)c(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O
INCHI=InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
INCHIAUX=IKIIZLYTISPENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221917
SCANS=10434
24.893017	11.0
33.088779	11.0
43.213596	11.0
44.931843	11.0
71.014412	75.0
74.03035	104.0
84.594704	11.0
104.056984	82.0
105.031754	122.0
110.346306	20.0
113.023544	120.0
113.035233	11.0
113.195595	11.0
132.525284	11.0
148.729843	11.0
151.462158	11.0
152.29834	11.0
153.525787	11.0
155.203949	11.0
159.11615	73.0
184.590454	11.0
197.854187	11.0
200.247314	20.0
220.693481	11.0
234.953339	11.0
235.107437	11.0
235.753281	11.0
263.57666	11.0
271.059265	3568.511963
271.111023	59.0
272.45224	23.0
272.71933	28.0
275.488617	11.0
283.491577	11.0
295.052216	43.0
295.883728	11.0
301.977203	11.0
315.638306	32.0
315.666229	20.0
330.549011	11.0
337.414642	11.0
371.044586	11.0
379.502747	11.0
386.226776	11.0
411.094727	99.0
477.912689	11.0
526.253052	11.0
611.575439	11.0
611.901794	20.0
632.50824	11.0
780.188477	11.0
817.096741	11.0
839.134216	11.0
858.351501	11.0
871.525024	11.0
938.820312	11.0
955.175781	11.0
983.063904	11.0
1009.496094	11.0
1043.369263	11.0
1048.062256	11.0
1109.986206	11.0
1119.635132	11.0
1140.394409	11.0
1145.109009	11.0
1241.776733	11.0
1261.647217	11.0
1283.970459	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221918
PEPMASS=464.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bilastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
INCHI=InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
INCHIAUX=ACCMWZWAEFYUGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221918
SCANS=10435
41.038799	48.585075
43.018044	173.1203
43.055481	23.491323
45.032825	555.576355
55.054356	96.956039
59.049759	286.718079
70.064659	27.959867
73.06588	227.201569
79.054276	110.088135
80.049728	50.443459
82.065315	252.671646
87.043365	39.211914
91.053322	306.475647
95.073097	79.680397
96.080803	1825.070557
96.088074	82.430016
98.095245	43.036152
105.06945	786.336426
107.083412	53.541325
108.081085	119.734688
117.057938	40.309994
117.070198	270.374756
119.058846	140.37767
119.085541	301.318756
121.064171	613.418396
130.077057	79.810738
131.08638	113.325249
132.069672	191.734207
133.075256	1314.434814
135.09787	61.650993
145.101196	2238.837891
146.115356	10.57797
147.079529	39.727692
147.117386	131.743851
159.089188	48.559666
171.089249	63.396015
173.094635	102.776108
182.084396	44.665302
185.1091	362.570343
191.106674	696.977356
191.117203	376.191772
217.134171	131.944077
246.149353	159.711136
257.165558	1036.260254
272.164581	2718.095947
274.188721	94.619499
286.190613	775.611206
418.284241	173.259277
462.275787	1411.392578
463.089569	22.586981
463.265717	13.080136
464.113678	33.872055
464.264282	66.924751
464.273529	81.60659
464.290863	21182.683594
464.325958	33.345127
464.493073	19.452988
464.847412	47.001728
465.276825	227.445023
465.461304	22.548258
465.709717	32.168854
465.857056	16.847441
465.903229	21.582178
466.005371	14.330955
466.162994	11.621073
466.499207	24.032024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221919
PEPMASS=502.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221919
SCANS=10436
502.211487	1524.157471
502.231079	73.127953
502.238708	12.130913
503.210297	312.916687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221920
PEPMASS=480.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221920
SCANS=10437
31.519573	53.0
51.909836	26.0
55.03804	80.0
56.198799	138.0
61.188797	81.0
75.677254	74.0
77.038033	240.0
77.740578	121.0
78.033195	912.0
78.869102	72.0
79.053719	894.0
81.225555	106.0
86.564865	118.0
91.040176	118.0
91.054276	161.0
93.05674	516.913147
93.069954	93.0
99.512787	89.0
105.043022	101.0
106.033707	124.0
106.064758	27004.0
106.07576	101.0
106.48703	39.0
106.611862	42.0
106.791946	45.0
106.83902	28.0
106.923454	56.0
106.944565	122.0
107.077789	115.0
107.134682	50.0
107.240379	24.0
107.455177	26.0
107.665298	36.0
109.148491	51.0
110.603836	32.0
111.384842	111.0
112.115372	77.0
116.711548	85.0
119.471329	100.0
121.064865	7472.0
121.079849	139.0
122.075882	28.0
122.190437	35.0
123.091408	355.0
123.096634	93.0
123.204697	56.0
124.314194	22.0
126.369713	50.0
131.066605	59.0
133.077316	194.0
135.090851	947.477112
149.070831	2185.945068
150.08905	226.0
150.094818	107.0
152.063187	184.0
158.668716	136.0
164.0634	132.0
165.069733	899.769226
166.898026	27.0
167.027908	54.0
167.085953	9023.0
167.107086	67.0
167.771667	15.0
167.785904	46.0
174.60405	34.0
181.063095	97.0
192.083176	1117.0
192.091003	84.0
193.065338	1022.0
194.031036	47.0
195.083893	663.0
198.851791	74.0
209.10556	213.0
210.00238	34.0
210.025146	128.0
210.05928	45.0
210.075226	76.0
210.091888	20736.253906
210.214096	111.0
210.906921	64.0
211.11232	109.0
211.356506	23.0
211.37706	58.0
211.571198	29.0
211.957443	20.0
212.744766	35.0
212.792877	22.0
213.143555	42.0
240.123734	69.0
284.031281	67.0
285.138794	307.0
287.019592	46.0
297.133179	141.0
297.141296	75.0
303.150299	318.435486
314.164734	285.0
315.016388	125.0
315.149597	15468.0
315.183655	32.0
315.32309	25.0
315.964874	49.0
316.098907	91.0
316.188263	38.0
316.448059	47.0
316.506714	30.0
316.666016	21.0
317.144104	92.0
318.095795	30.0
329.088623	33.0
332.174103	654.064758
333.207092	78.0
480.229034	1099.475342
481.214172	246.0
481.831421	32.0
735.725342	20.0
868.800842	163.0
1162.950684	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221921
PEPMASS=487.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1053621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(OCc5nc6ccccc6[nH]5)cc4Cl)c3c2)cn1
INCHI=InChI=1S/C26H20ClFN6O/c1-34-13-18(12-31-34)16-7-19-17(11-30-26(19)29-10-16)6-15-8-21(28)24(9-20(15)27)35-14-25-32-22-4-2-3-5-23(22)33-25/h2-5,7-13H,6,14H2,1H3,(H,29,30)(H,32,33)
INCHIAUX=RCTWUPQMPJEKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221921
SCANS=10438
131.05983	1521.741455
132.06781	6277.865723
199.096115	95.091446
211.099564	132.761688
277.05307	34.741249
356.071991	74.294762
357.091095	630.413513
467.139984	511.428131
487.145111	209.18779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221922
PEPMASS=336.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PANADIPLON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(=O)c2c(-c3noc(C4CC4)n3)ncn2c2ccccc21
INCHI=InChI=1S/C18H17N5O2/c1-10(2)23-13-6-4-3-5-12(13)22-9-19-14(15(22)18(23)24)16-20-17(25-21-16)11-7-8-11/h3-6,9-11H,7-8H2,1-2H3
INCHIAUX=ZGEGOFCLSWVVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221922
SCANS=10439
37.007732	87.038773
38.015015	376.83902
39.023323	1089.807617
39.028538	48.24963
41.038986	2215.787598
41.043068	107.746742
55.030224	141.10318
69.033363	10220.673828
69.041672	261.241669
69.048355	78.048561
117.04332	124.469872
129.044922	437.119385
144.055832	321.672058
145.039337	423.060822
154.040298	200.752518
171.068512	78.078224
172.051254	1459.885254
181.05043	83.571922
200.068665	59.848663
211.063004	51.928825
226.072388	14735.841797
226.093567	70.18087
237.079803	86.905487
238.114304	26.482229
268.119019	5416.629883
268.138885	140.833542
268.147369	23.25881
294.099579	535.452454
336.143524	324.556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221923
PEPMASS=502.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIN-117 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(-c2cc3c(cccc3OCC(O)CN3CCC(c4cc(Cl)c(Cl)cc4)CC3)o2)o1
INCHI=InChI=1S/C25H25Cl2N3O4/c1-15-28-29-25(33-15)24-12-19-22(3-2-4-23(19)34-24)32-14-18(31)13-30-9-7-16(8-10-30)17-5-6-20(26)21(27)11-17/h2-6,11-12,16,18,31H,7-10,13-14H2,1H3
INCHIAUX=XIYDIPLATGRHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221923
SCANS=10440
42.033794	330.286896
44.049809	840.6427
56.049492	1086.70166
56.742626	23.826204
67.053307	86.200539
68.049316	138.844025
70.064995	3513.57373
71.07399	60.87743
81.068771	51.668411
82.064903	373.972656
83.023544	895.724548
84.079788	66.199684
86.061066	81.184288
94.064751	1002.934753
96.080635	1215.775024
103.054085	41.231831
104.048584	25.304926
114.091164	219.848648
115.052048	88.298569
128.059509	109.354523
131.04924	189.620605
132.043976	135.341476
143.048965	112.617493
145.028961	72.627464
158.977402	122.970421
160.972198	61.756462
163.026291	64.879623
164.039215	387.998199
170.976181	258.736328
171.043549	177.980408
172.973129	55.512257
186.056961	60.855938
211.004272	28.36186
213.06842	43.437675
217.059418	74.962349
227.08197	57.669872
228.024719	44.991436
228.034698	1082.388062
229.058167	333.014008
230.03038	503.589233
230.050125	202.351273
230.065506	11.583545
232.049408	30.759703
240.032425	119.992149
242.032227	14.096489
242.049713	3853.205322
244.047455	1320.232422
255.067642	223.897308
255.075882	1194.411621
255.08139	55.414627
268.058289	41.372719
268.065002	1124.866089
268.070557	35.377399
270.064087	359.820892
270.081085	369.682587
272.077972	396.474274
286.075958	2805.509277
286.089783	74.574066
287.073669	121.796165
288.072296	1038.103027
484.106995	23.724836
484.116669	199.390518
502.100494	69.177391
502.129486	6089.209473
504.103119	55.757336
504.126678	2883.387207
504.730316	28.07449
506.13443	200.141144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221924
PEPMASS=314.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221924
SCANS=10441
39.02364	46.567055
43.018227	387.557922
43.909821	18.183445
65.03846	2187.870117
65.046211	103.755455
76.927467	52.146526
79.053329	28.265625
82.06501	184.819382
86.48217	14.449267
92.048767	435.6091
93.033379	2254.212158
93.04052	122.128197
106.06414	212.519653
110.059822	5311.724121
110.071106	104.405846
110.937729	16.922859
111.044334	314.610016
111.069534	22.652281
111.271523	25.863993
120.459389	31.009525
120.986809	36.000385
121.028267	15002.092773
121.039146	721.417969
121.048325	38.978619
121.701256	13.17996
121.893547	12.688613
122.035095	89.116409
122.155724	18.28371
122.425606	20.831036
134.060623	123.919525
136.975525	16.829105
140.966614	16.990095
152.070511	5057.740234
152.084183	66.797844
158.98082	22.514536
163.039551	21.212111
194.082016	261.000641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221925
PEPMASS=336.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Parcetasal [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-12-7-9-13(10-8-12)21-17(2)22-15-6-4-3-5-14(15)16(20)23-17/h3-10H,1-2H3,(H,18,19)
INCHIAUX=ZAPRLADYRFPQSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221925
SCANS=10442
28.497194	11.0
28.675217	11.0
43.312775	11.0
50.00729	11.0
50.56863	11.0
56.500622	11.0
59.142208	11.0
67.423897	11.0
87.996956	11.0
93.032082	144.0
99.093338	11.0
101.94912	583.0
107.082672	67.0
121.031731	110.0
124.843605	11.0
130.020432	11.0
132.518066	11.0
138.219086	20.0
138.42598	11.0
143.086075	104.0
152.89592	11.0
156.545197	11.0
178.160477	11.0
179.963608	801.0
182.598557	11.0
184.872238	11.0
195.343735	11.0
198.004456	11.0
201.931076	11.0
216.063324	2637.052734
216.964569	32.0
217.318665	24.0
232.408417	20.0
234.635681	11.0
246.680664	11.0
265.272491	11.0
273.002136	11.0
281.464294	11.0
336.083099	92.0
371.71051	11.0
384.993134	20.0
412.525818	11.0
464.223297	11.0
475.512299	11.0
517.512878	11.0
521.981445	11.0
540.515259	11.0
552.277832	11.0
556.03418	11.0
557.205139	11.0
602.304626	11.0
608.968201	11.0
623.973633	11.0
729.094604	11.0
754.106079	20.0
786.906128	11.0
805.858032	11.0
855.721558	20.0
863.346802	11.0
871.525085	11.0
918.850769	11.0
963.211548	11.0
977.909973	21.0
1004.193604	11.0
1019.56134	11.0
1095.300049	12.0
1148.875122	11.0
1214.893066	11.0
1222.151855	11.0
1280.528687	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221926
PEPMASS=460.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163141 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)cc1
INCHI=InChI=1S/C22H22ClN3O4S/c1-30-17-5-3-16(4-6-17)24-21(28)14-8-10-25(11-9-14)20(27)13-26-18-12-15(23)2-7-19(18)31-22(26)29/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)
INCHIAUX=WYSJLNQGGVKBCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221926
SCANS=10443
55.053604	101.611351
56.050201	185.101379
68.048843	117.9161
84.080574	1690.873169
93.055344	56.464138
94.064774	397.308197
96.079887	82.259178
109.052795	40.181629
112.075539	3867.653809
112.091415	77.443222
122.060265	58.56284
123.067467	179.496353
124.074844	516.199097
134.005219	230.930832
142.972244	97.617561
169.982681	5536.545898
169.991989	74.647552
171.979187	1090.642578
173.977661	43.34325
174.09137	1109.588867
197.9776	8057.324707
199.975204	1319.076416
225.972763	2443.141357
235.126175	13.129152
235.135956	93.062729
235.144058	1158.966187
247.144638	30.969809
309.047028	67.296135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221927
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221927
SCANS=10444
44.013294	93.488937
59.061478	39.813324
68.047302	16.883663
68.994598	323.216949
80.946945	59.518467
89.040031	28.215094
91.05571	10.801392
123.99485	48.829243
126.009804	30.506002
151.005981	100.383034
167.074234	178.745453
168.064392	73.155441
179.001175	162.005692
188.025574	76.213104
201.032974	93.412766
225.003937	39.540054
228.997421	162.600693
231.035217	142.267929
232.013077	70.592163
233.030136	39.99786
245.049484	313.436432
249.004501	1528.226685
249.52066	11.465305
254.992035	72.623413
268.013489	35.732006
273.002136	81.533264
278.022186	93.186699
298.027283	31.604921
315.048798	470.10022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221928
PEPMASS=539.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221928
SCANS=10445
243.047256	217.687164
319.085846	71.108398
319.09433	123.232231
320.107452	14.312331
539.153259	1125.847412
539.187805	78.018555
540.134155	19.749838
540.150879	81.845863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221929
PEPMASS=517.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=T-1095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCC1OC(Oc2cc(C)cc(O)c2C(=O)CCc2cc3c(cc2)occ3)C(O)C(O)C1O
INCHI=InChI=1S/C26H28O11/c1-13-9-17(28)21(16(27)5-3-14-4-6-18-15(11-14)7-8-34-18)19(10-13)36-25-24(31)23(30)22(29)20(37-25)12-35-26(32)33-2/h4,6-11,20,22-25,28-31H,3,5,12H2,1-2H3
INCHIAUX=BXNCIERBDJYIQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221929
SCANS=10446
43.01825	128.935791
45.034023	98.366272
53.038776	661.322205
55.017105	57.91251
55.054691	36.485207
57.033504	173.468903
69.032875	443.479156
71.049911	98.837959
73.028297	317.25528
77.023178	545.948975
81.033195	764.847839
83.048935	33.313572
85.027832	236.192795
87.043594	49.190395
97.027748	541.786377
99.043541	142.00116
103.053841	42.829998
109.028023	915.292236
125.058884	300.253784
127.038979	374.579285
131.048874	11706.257812
131.058868	170.086761
131.075806	32.497154
131.796921	17.781576
144.058701	64.693275
145.052292	25.108097
145.064789	420.100525
153.055786	88.866371
173.059937	1687.398926
197.059158	30.010717
204.990402	12.208009
239.071091	15.454283
279.09726	98.399185
279.106842	114.756432
285.091095	28.195789
297.111481	824.222473
321.11142	28.621002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221930
PEPMASS=395.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LGD-2941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(O)C(F)(F)F)N1c1cc2c(cc1)[nH]c(=O)cc2C(F)(F)F
INCHI=InChI=1S/C17H16F6N2O2/c1-8-2-5-13(15(27)17(21,22)23)25(8)9-3-4-12-10(6-9)11(16(18,19)20)7-14(26)24-12/h3-4,6-8,13,15,27H,2,5H2,1H3,(H,24,26)
INCHIAUX=HWLLYFXDDGGHOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221930
SCANS=10447
39.022934	99.97374
43.017147	155.150162
45.034348	134.277466
51.004028	131.076508
53.038811	200.300537
55.018013	478.487244
55.054035	2708.71167
65.019684	529.936279
65.038666	134.697845
77.019699	403.99118
80.06295	77.568871
85.04454	1420.116211
91.035477	291.180908
97.042343	75.822868
99.060287	245.976425
105.014687	268.353241
109.044571	3690.282227
125.01889	338.555389
127.0354	1782.265991
129.050491	2697.129395
142.050903	63.327061
149.057266	2837.804688
160.061554	247.796448
167.06514	178.268341
184.718521	13.4683
191.042999	203.489151
211.048782	98.891907
213.039551	155.092926
214.048645	86.609924
215.059311	156.968246
227.041382	379.104645
227.056168	142.594681
228.050964	6363.178711
228.061218	33.153061
229.058197	8623.387695
229.512222	24.068796
254.066498	181.87294
255.073486	3948.756348
268.07782	132.757706
269.089813	1655.91394
270.05954	144.962463
273.043335	515.818298
273.957947	55.706848
296.105896	55.782185
296.114594	251.427444
303.036591	368.024323
321.045624	3299.14502
322.057129	114.832474
335.622589	28.155319
339.056885	15541.952148
375.091003	117.29718
377.1091	436.536499
395.099426	103.156372
395.119019	35565.808594
396.33194	24.138453
396.911896	14.838754
397.192261	15.716752
566.739136	47.903782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221931
PEPMASS=574.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221931
SCANS=10448
171.079117	149.252609
332.07663	195.715714
333.083374	314.416412
346.090485	453.150574
574.171509	2300.868896
636.020752	10.50421
1164.836792	10.49579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221932
PEPMASS=552.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
INCHI=InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
INCHIAUX=GJPICJJJRGTNOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221932
SCANS=10449
77.038353	613.661011
80.036705	452.027985
80.046944	42.86784
91.054443	422.03894
95.048889	1421.193115
97.040039	212.703522
105.069649	337.901367
106.039886	1461.709961
108.057159	476.608917
109.052353	120.772041
120.044098	175.313171
121.026184	84.401764
121.06546	236.255035
122.057808	953.926819
123.04425	774.421448
123.080391	15.616907
124.055542	121.69854
132.0448	51.740479
132.067657	307.186554
133.052155	375.922485
133.101471	570.12323
135.043396	420.268555
147.055801	305.362335
147.064941	367.000061
149.045715	624.396851
149.068527	87.535851
151.111542	279.198578
159.079865	150.445648
161.107605	654.378601
175.061676	686.961426
175.083359	75.61512
178.051025	100.601883
197.059738	182.381088
202.072174	9114.12207
202.088226	98.42749
203.056702	310.272156
203.067871	237.47496
203.798492	17.959558
214.780685	39.368591
241.087936	488.90979
255.112518	95.485039
265.095337	125.65052
280.082733	1929.947754
283.105804	325.192932
293.079102	68.040184
293.091278	264.175446
310.095184	218.138458
311.101593	3721.145996
321.154175	87.824059
324.110504	215.77272
355.129395	129.028305
508.164734	2633.963379
552.191101	2512.137939
552.231628	42.348743
575.383301	12.269645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221933
PEPMASS=521.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nastorazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VIJCCFFEBCOOIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221933
SCANS=10450
26.142509	148.0
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301.245483	172.530869
302.149536	16728.496094
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323.210541	361.0
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358.250214	6900.159668
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383.18631	136.0
384.228882	3939.465576
421.186279	1188.775879
503.261719	352.5
521.275391	438.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221934
PEPMASS=580.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
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INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221934
SCANS=10451
28.186153	20.0
29.761854	12.0
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851.224976	11.0
871.191284	11.0
952.5177	11.0
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1005.029907	11.0
1049.262573	11.0
1099.295654	11.0
1199.939697	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221935
PEPMASS=602.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SDZ-NKT-343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)C(=O)C(Cc1cc2ccccc2cc1)NC(=O)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
INCHI=InChI=1S/C33H33N5O5/c1-36(22-23-10-3-2-4-11-23)32(40)28(21-24-17-18-25-12-5-6-13-26(25)20-24)34-31(39)30-16-9-19-37(30)33(41)35-27-14-7-8-15-29(27)38(42)43/h2-8,10-15,17-18,20,28,30H,9,16,19,21-22H2,1H3,(H,34,39)(H,35,41)
INCHIAUX=PCVSIMQAFWRUEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221935
SCANS=10452
70.064934	182.296799
248.068665	1069.599487
273.133728	39.080074
284.063507	386.936951
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440.718689	15.980789
481.148468	249.0569
602.236633	9050.492188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221936
PEPMASS=309.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diacetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
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INCHIAUX=AWOGXJOBNAWQSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221936
SCANS=10453
39.023914	365.680725
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202.086365	236.668594
206.081985	224.371201
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220.096771	185.273376
232.097107	1598.616577
249.122726	246.244232
267.135529	207.766724
291.16922	325.595856
291.177063	119.779274
309.181976	1441.164551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221937
PEPMASS=414.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=920978-76-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccc(NC(=O)c3cc4c(ccnc4)n3Cc3cc(F)ccc3)c2)n1C
INCHI=InChI=1S/C24H20FN5O/c1-15-27-20-12-19(6-7-22(20)29(15)2)28-24(31)23-11-17-13-26-9-8-21(17)30(23)14-16-4-3-5-18(25)10-16/h3-13H,14H2,1-2H3,(H,28,31)
INCHIAUX=IYVHLWYVUJGOJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221937
SCANS=10454
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288.124084	553.085815
304.119843	1164.874878
414.171204	1622.812012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221938
PEPMASS=312.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clodacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl
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INCHIAUX=MLUILGIMZAVBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221938
SCANS=10455
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118.06591	200.37587
132.078674	146.202377
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203.118546	90.935608
209.086304	234.714844
210.055389	99.055191
239.094131	1912.556396
239.107513	91.26281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221939
PEPMASS=363.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
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INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221939
SCANS=10456
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237.147369	32.471603
237.151627	41.158073
237.16095	16.253313
239.15567	578.118652
240.045563	121.660667
240.143921	127.199509
253.158951	128.60228
254.165604	1401.43042
258.057068	84.476944
258.070679	42.123985
287.085724	87.555756
318.126587	8884.759766
318.147949	63.635563
320.121674	112.392212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221940
PEPMASS=288.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thionisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1
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INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221940
SCANS=10457
42.034122	38.577007
44.050209	3665.843994
44.056183	46.512569
117.069511	199.945129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221941
PEPMASS=464.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucromarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C
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INCHIAUX=DYGLNTZLBQBOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221941
SCANS=10458
39.023483	144.11174
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91.054588	130.562988
93.069	33.816128
100.112038	12690.524414
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168.176666	39.219242
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170.206955	68.744255
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189.09082	77.555977
234.068222	70.762146
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263.107788	44.258198
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277.080933	107.346634
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289.085541	45.234795
291.257202	58.752201
293.080811	20.687777
293.116638	30.132071
295.096161	422.542236
307.097015	239.411453
307.134583	182.603317
317.116943	44.564438
318.119202	97.347443
320.101562	169.979568
321.11145	58.42569
335.126709	275.328796
408.216614	1396.800293
409.224152	157.23201
410.333832	23.077164
463.613556	66.783913
464.188202	11.554803
464.198486	24.789429
464.239624	40.011475
464.260315	101.848816
464.279938	25727.533203
464.302246	188.007751
464.308685	52.891182
465.304138	63.932224
465.705414	27.380486
466.032898	36.001633
467.216003	13.646025
467.350769	32.358391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221942
PEPMASS=836.665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erythrosin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12
INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
INCHIAUX=OALHHIHQOFIMEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221942
SCANS=10459
582.854858	199.3918
709.748535	162.864944
836.663696	18659.408203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221943
PEPMASS=437.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BOLMANTALATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)C12CC3CC(CC(C3)C1)C2
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INCHIAUX=NCXAMLZZPQRJGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221943
SCANS=10460
69.068001	92.0
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437.306915	467.0
437.329285	59.0
438.295624	91.140099
655.288208	11.0
1238.49646	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221944
PEPMASS=791.879
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iopromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
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INCHIAUX=DGAIEPBNLOQYER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221944
SCANS=10461
413.967133	43.479164
531.899109	159.899475
558.882874	221.644867
572.899353	314.144501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221945
PEPMASS=322.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
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INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221945
SCANS=10462
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221946
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
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INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221946
SCANS=10463
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825.308655	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221947
PEPMASS=370.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-181101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1
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INCHIAUX=NRLXAYBZNVHRFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221947
SCANS=10464
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327.163574	143.665298
368.194061	41.685509
370.203522	8320.584961
370.229065	121.686333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221948
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221948
SCANS=10465
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221949
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221949
SCANS=10466
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362.383698	23.190847
378.074036	132.939285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221951
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221951
SCANS=10468
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221952
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221952
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221953
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016221953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221953
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016221955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221955
SCANS=10472
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316.086182	352.864594
357.12439	1362.526489
357.146454	42.478584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221956
PEPMASS=431.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1
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INCHIAUX=JFTFFSBUZRXKSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221956
SCANS=10473
41.040756	39.151463
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116.049057	60.953751
116.062218	62.540863
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117.069893	1488.081909
121.065125	67.639771
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128.061447	52.565044
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188.070526	57.812302
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197.094086	163.869293
198.103439	1019.986511
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208.085861	221.080292
210.102371	1550.994019
212.117706	1119.959839
214.097763	209.394653
220.086975	715.926392
221.094238	1208.519897
222.10965	133.498642
224.117661	5860.911133
224.139664	57.013821
225.113953	70.256477
225.148819	36.968803
226.120224	134.473923
226.13736	385.846039
228.113037	138.738388
236.117966	10370.124023
236.134613	57.650425
236.141693	95.157654
236.835617	13.44575
237.111755	149.157089
238.135498	142.284012
242.127792	79.383873
252.136475	56.691936
253.144485	5763.115234
253.165009	74.297256
254.125565	21.204813
264.113037	1864.074951
268.140411	80.600189
281.11618	332.602783
281.140961	169.25296
282.112823	98.361557
294.124176	54.182957
295.128906	22.561544
296.139648	4463.879395
296.160919	86.482178
304.144623	28.774363
311.150238	115.73336
313.165802	9867.864258
313.18103	26.068962
313.191223	70.855125
326.164398	26.87553
353.171112	49.341808
371.188141	547.261841
413.201019	31.130093
431.207153	1406.775879
432.201111	58.005299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221960
PEPMASS=467.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221960
SCANS=10477
55.05479	1142.523071
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69.070114	332.263336
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93.069595	107.971817
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105.069519	106.50206
107.049515	2527.334473
107.087112	149.566025
109.101585	2037.490479
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116.049194	4190.106445
117.046516	105.19799
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140.049194	6128.775879
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142.041779	105.558128
142.065506	199222.859375
142.079422	6600.441406
142.168793	145.554535
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142.790421	73.941177
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142.871658	98.315514
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142.993073	142.215729
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143.051758	311.888153
143.059402	260.937378
143.073181	451319.4375
143.087479	22238.517578
143.174072	209.47757
143.184113	105.806877
143.420258	704.012573
143.427719	933.743164
143.89505	77.486763
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144.068832	406.112579
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147.079529	68.814011
157.065826	93.253922
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160.075607	6309.26416
160.087936	296.820038
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201.127579	1026.489502
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230.096237	207.701538
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236.107559	1334.895996
237.111389	162.227554
246.092743	777.458679
247.097443	551.223022
248.107544	17108.482422
248.125198	178.641678
258.091766	114.47963
262.122498	915.312744
273.102722	211.690323
274.110107	1073.89917
275.09256	487.848541
275.113708	348.116364
276.101837	2407.857666
285.098328	134.034637
288.137909	164.319183
291.112518	140.36702
292.120667	1163.426758
293.124237	144.021179
326.191803	188.943817
344.174835	194.842743
344.201721	108861.28125
344.224365	3784.605957
346.157959	78.504013
354.186676	545.769409
355.190979	298.79657
370.099396	258.89621
370.204498	923.2771
371.211517	6319.883789
371.243347	72.761475
372.106934	122.33606
372.196045	12282.423828
373.220947	228.956573
389.22345	12492.004883
390.207062	2179.973633
391.210907	436.21759
467.201477	86925.398438
467.226654	2105.495117
467.387939	219.146179
467.844269	81.274597
468.594543	116.450119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221961
PEPMASS=489.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221961
SCANS=10478
33.601307	21.0
62.47348	11.0
83.084824	115.0
255.199249	11.0
394.174164	188.0
411.209198	124.0
412.190735	87.0
488.643524	11.0
489.18454	246.0
489.202728	93.284088
741.702881	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221962
PEPMASS=372.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1601-18-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2
INCHI=InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
INCHIAUX=OKHORWCUMZIORR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221962
SCANS=10479
20.560848	60.0
39.864502	57.0
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75.023438	494.0
84.991074	137.0
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93.035172	99.0
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105.4394	100.0
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111.008667	327.360687
111.116486	87.0
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112.38662	21.0
112.99662	1793.510986
113.00853	99.0
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121.040367	62.0
124.726044	98.0
129.011108	1150.0
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138.897568	53.0
138.930893	43.0
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138.994141	41503.0
139.006226	3370.656982
139.016052	43.0
139.192032	32.0
139.251343	48.0
139.29953	48.0
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139.815338	24.0
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141.03067	24.0
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141.092224	21.0
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153.90744	57.0
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328.291351	11.0
351.923065	11.0
353.267883	101.0
503.178986	11.0
1294.755737	146.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221963
PEPMASS=309.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diacetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
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INCHIAUX=AWOGXJOBNAWQSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221963
SCANS=10480
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190.086487	3797.01001
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249.122116	108.816154
267.167694	127.030266
291.169464	792.515076
309.181213	1953.087524
309.199554	54.745602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221964
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
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INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221964
SCANS=10481
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180.10173	289.106018
182.062622	81.352898
190.085861	191.837585
200.072235	249.403595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221965
PEPMASS=370.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1
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INCHIAUX=NRLXAYBZNVHRFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221965
SCANS=10482
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368.187744	62.522114
370.16214	33.839336
370.181702	67.17704
370.204437	1580.235962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221966
PEPMASS=314.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitonafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
INCHI=InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3
INCHIAUX=XXVLKDRPHSFIIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221966
SCANS=10483
44.050678	93.588493
57.058331	178.339111
72.081512	356.253967
113.036682	89.979134
126.048691	689.26709
131.048981	305.69165
140.063843	250.941666
141.033859	217.141998
151.042023	5565.816406
153.05867	237.98761
154.041245	1529.01062
157.051849	84.773842
167.036545	473.854797
168.056686	145.433746
169.023087	89.007668
169.029251	1406.08374
169.052017	206.431686
178.066513	47.927834
179.036469	15192.673828
179.048401	71.198647
196.053711	279.340515
197.066193	40.888874
211.06221	1309.276489
212.061035	77.698898
222.052872	171.407959
223.062515	19611.742188
223.201294	19.88343
223.318085	27.924129
223.895035	46.026424
225.012726	71.060669
225.029602	8572.245117
225.045822	92.484734
226.288589	23.49955
239.058212	214.570816
269.040375	99.469398
269.055939	51285.125
269.075958	290.005249
269.533051	34.980869
269.544312	24.302366
269.960968	20.279509
270.329681	32.559742
270.348083	26.690451
270.483734	24.335411
271.056732	152.452301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221967
PEPMASS=312.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clodacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl
INCHI=InChI=1S/C16H26ClN3O/c1-4-19(5-2)11-12-20(6-3)13-16(21)18-15-10-8-7-9-14(15)17/h7-10H,4-6,11-13H2,1-3H3,(H,18,21)
INCHIAUX=MLUILGIMZAVBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221967
SCANS=10484
41.026772	96.307053
42.035244	278.250061
44.006413	82.80423
44.050285	6931.829102
44.054703	281.128204
56.050022	1205.843018
57.070663	96.143837
58.065235	237.52179
70.065674	418.061859
72.045181	325.033875
72.081291	15731.018555
72.09037	104.429565
72.85804	20.277231
77.03878	172.651718
84.081367	1927.143677
86.097229	333.594879
91.055641	113.127434
94.067284	99.343437
96.080414	48.88736
98.059662	519.257141
100.068504	79.390472
100.076111	9416.131836
100.090958	176.171677
100.112251	37165.851562
100.124557	295.716705
100.268539	10.031272
100.301933	61.460175
100.639496	13.377951
100.713226	11.58435
100.897102	30.909002
100.951012	22.382944
101.010612	29.254086
101.109734	232.800903
101.18602	14.561529
101.34214	16.846079
101.484825	18.784159
112.076897	134.014496
113.084167	386.894623
117.057274	77.181847
118.065666	224.619812
138.009567	106.213348
140.026093	1270.603027
154.042053	236.385529
173.107742	193.93898
178.041672	82.333763
179.035355	60.041779
182.039749	69.360733
196.076477	102.671059
203.119812	105.431129
209.085373	103.841759
221.082718	124.780304
223.06424	25.835699
239.094559	1496.191772
239.106522	31.942444
269.055176	83.565788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221968
PEPMASS=363.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesulergine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3
INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221968
SCANS=10485
42.034344	62.098888
44.050758	183.650772
56.050011	193.909439
70.066429	78.140114
91.054199	62.345837
97.075783	55.44463
135.022171	324.346069
143.085434	146.520462
144.079758	530.360718
167.071045	88.669624
168.081161	3772.476807
168.098984	50.513401
170.096451	909.598389
181.087387	200.374649
182.095901	1090.344482
184.111572	1260.799194
193.088715	69.30088
194.095856	206.28508
196.099625	117.923256
196.112442	58.084572
197.107697	387.543915
206.093994	94.519379
206.099442	133.586563
208.111786	319.664703
211.12326	2794.335938
211.139908	99.938049
221.109055	73.455933
222.113663	309.519226
223.122925	857.839966
225.137711	701.308472
237.139389	1170.832764
238.135315	92.203659
254.163803	538.727234
318.126526	2988.699463
318.157074	59.332802
319.120819	47.677429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221970
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ramipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)
INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221970
SCANS=10487
44.050446	139.520828
45.034428	94.069107
56.049911	904.440186
91.054794	1338.68335
102.054977	541.171448
110.096252	78.320778
117.070457	1695.368286
130.086731	720.697021
134.096756	332.635345
156.101669	160.586441
160.111862	991.359924
206.11879	167.666458
234.14949	2212.758789
343.205719	179.804245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221971
PEPMASS=464.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucromarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C
INCHI=InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
INCHIAUX=DYGLNTZLBQBOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221971
SCANS=10488
39.023617	363.318298
41.039394	768.559753
42.034943	153.968628
43.054852	304.952667
44.043228	58.328213
44.050274	5235.395508
55.055172	158.018234
57.060482	87.837776
57.070625	3051.985596
57.079182	28.553259
58.065998	9792.62207
59.062923	50.940384
70.066154	125.532455
72.048019	44.181385
72.081322	15777.016602
72.087227	155.798035
72.277039	22.762526
73.095497	29.314867
74.097466	88.887474
84.082039	56.617908
86.082352	84.238167
86.096741	30191.251953
86.107544	304.933807
86.366241	26.716555
86.372078	12.578486
86.619431	12.370236
86.722923	29.373369
86.790199	24.530535
86.982635	27.507084
87.09198	58.200146
89.039307	4800.497559
91.05423	283.781738
100.112396	17827.798828
100.124748	104.855629
100.576691	27.939993
100.788681	19.858896
101.039238	803.033203
101.171364	18.718111
102.285126	25.625937
105.068916	122.511864
112.112595	265.933411
113.925018	39.988422
114.117134	71.536858
114.128189	22227.255859
114.140984	252.520828
115.277771	24.450228
117.033104	905.07428
121.027473	241.565887
121.065895	79.01165
128.062775	66.610283
128.121231	58.162769
128.143799	31065.046875
128.151657	107.384552
128.157379	101.395424
128.733704	17.906679
128.814499	15.668034
129.045273	465.705383
129.069748	104.959557
129.170471	51.309345
129.228653	16.652386
129.481857	26.170658
130.161453	140.820114
133.027695	69.247314
133.066315	315.717377
133.09964	59.517056
142.148666	39.992184
142.159286	10018.197266
145.028809	974.017334
145.064667	83.001701
147.046646	94.195869
147.079605	229.063446
149.061508	115.926636
161.096634	961.545593
168.177231	205.936218
170.190582	3542.361572
170.199997	107.629684
173.024185	876.076416
178.078064	79.745575
241.085251	213.506744
248.201324	149.209595
249.09198	70.704315
276.077362	64.422577
277.085022	267.178741
277.093201	136.093536
279.096252	80.026245
279.103363	114.745003
291.255829	124.831367
293.083771	31.136833
293.117767	63.377945
295.095551	523.192444
307.09549	403.89978
307.131195	132.440536
317.116455	203.923981
320.102417	86.031342
320.108307	195.856308
335.128052	444.781342
352.1521	108.732201
406.190887	57.488792
407.204834	43.175552
408.216095	1793.226929
408.257355	59.835526
462.258545	131.018143
464.055969	35.374008
464.08606	24.705965
464.176056	33.680077
464.194366	84.197388
464.261047	275.09903
464.279816	29380.833984
464.304047	267.238373
464.465118	38.969875
464.516052	27.047583
465.11557	15.796104
465.406891	40.393192
465.658936	26.796909
466.033508	36.703648
466.203583	45.209591
466.564545	12.450593
467.328674	14.880438
468.224976	22.198521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221972
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erythrosin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12
INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
INCHIAUX=OALHHIHQOFIMEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221972
SCANS=10489
582.854431	365.463501
709.755432	92.108238
709.775085	18.42688
836.294983	17.693729
836.66333	13593.967773
836.697266	125.50222
837.94519	11.454924
839.004272	26.188595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221973
PEPMASS=372.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1601-18-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2
INCHI=InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
INCHIAUX=OKHORWCUMZIORR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221973
SCANS=10490
110.999931	3449.703857
112.997078	311.862946
129.009995	609.409729
138.994873	11416.249023
139.00563	1783.985962
139.749847	41.439011
140.992233	1560.142456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221974
PEPMASS=791.878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iopromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
INCHI=InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIAUX=DGAIEPBNLOQYER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221974
SCANS=10491
70.065758	68.065521
74.060219	64.782005
88.076103	168.82338
299.914673	33.335964
357.921448	52.232552
372.962463	197.883575
372.969421	61.973412
386.982544	228.112259
400.966034	26.659941
400.999847	41.03574
404.994629	102.337486
413.968994	563.903748
429.998505	77.211197
444.989441	237.121872
456.854767	182.284073
485.832123	261.375702
485.840881	26.445925
517.881409	29.088469
527.849121	31.746489
527.868591	619.876587
527.906372	124.034828
529.862732	55.990295
531.90033	823.707092
531.9245	34.803413
532.895752	32.635303
540.874512	38.562645
541.885986	293.924652
545.91394	462.801819
545.919434	54.351944
545.934082	78.032951
554.885803	64.954018
558.858765	20.306885
558.887146	1322.041992
559.881165	48.491703
559.893738	10.059658
572.901917	1608.413086
572.934021	57.519852
573.913269	74.2817
595.73761	74.779945
645.941895	31.945086
645.953003	36.900089
645.958801	81.07518
654.764832	20.955618
686.800598	290.017853
700.809265	126.91011
700.817749	41.214287
718.823975	46.927879
773.865112	26.767511
773.870544	270.879028
791.87793	39.622681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221975
PEPMASS=344.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famciclovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221975
SCANS=10492
80.946999	83.0
143.02533	73.0
169.985001	93.0
200.094528	86.0
386.285156	11.0
1019.516785	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221976
PEPMASS=322.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221976
SCANS=10493
39.024048	137.052307
41.039417	535.55719
43.018967	6313.974121
43.027092	166.092773
55.029858	203.787079
55.054913	1200.396484
55.062664	80.796394
57.034637	282.279907
57.070709	1221.858765
61.028576	172.845306
65.039459	967.393433
66.034653	27.294621
67.029091	163.170242
67.040886	138.074524
67.054886	4627.998535
67.06028	199.133667
79.029694	302.775208
79.054916	85.823807
80.050186	341.688843
81.045021	95.611671
81.070587	78.627197
82.039772	704.005859
85.065132	3689.080322
92.050896	209.308578
94.040497	3014.460938
94.06562	170.232208
95.074532	134.876648
103.076248	171.336548
106.039711	212.06369
107.035957	179.236679
107.046623	137.561218
108.045105	99.334984
109.051353	4724.833008
109.064621	147.532333
119.035233	1400.934937
119.061516	100.102867
120.05584	74.023857
121.051399	990.254761
121.075844	260.271912
127.076332	232.164886
131.034454	159.438889
131.058914	84.25
132.067795	66.613426
133.074966	320.374878
135.055344	316.089783
136.047806	102.201965
136.062286	52516.230469
136.076904	469.92569
136.407547	14.063919
136.851593	20.80208
137.046387	373.98587
137.060165	621.729065
143.059143	81.243637
145.062836	94.223183
145.086517	1255.981934
147.067764	235.754303
147.083481	84.763535
148.062485	6105.251953
148.088364	184.731476
149.060349	148.572281
149.080688	86.041252
150.080704	184.863632
160.071991	53.616596
160.089233	113.264893
161.091873	48.199879
162.078247	197.654907
163.086243	65.136803
173.069138	248.414139
174.077591	213.962662
175.095779	793.615662
185.084396	316.725128
186.078064	447.025269
187.086288	1115.090332
190.108063	327.228607
200.094452	157.000519
201.10025	267.935181
202.108765	12384.00293
203.095352	113.016579
220.119431	3132.638184
235.116501	262.097595
238.130081	2012.026367
262.130524	5532.509277
280.122864	63.997669
280.140991	9633.933594
282.580353	10.235998
322.114471	82.078728
322.152039	4579.98877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221977
PEPMASS=359.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etoricoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1
INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221977
SCANS=10494
80.052002	18.709934
93.056717	243.028778
216.08371	67.502907
217.088547	42.115814
238.042572	252.517899
244.096008	86.896576
244.104538	53.229435
252.05748	64.613785
265.055023	63.170403
279.068604	2259.574463
280.057037	63.456142
280.064941	24.215506
280.075897	24776.59375
280.093994	129.659515
280.101562	14.026754
281.06723	272.172302
281.097107	67.716522
281.323364	23.297445
282.090363	59.277763
295.062866	77.158058
296.063446	63.278156
296.073639	65.031555
312.066132	84.051819
359.06131	43937.035156
359.084839	340.213867
359.546021	20.279757
359.623291	16.256811
359.955963	29.558552
360.26889	17.49464
360.296295	34.976517
360.307648	22.466879
360.518188	37.229156
360.57901	20.322975
360.689362	47.375416
360.709717	82.231453
360.975983	17.59482
361.074982	21.866486
361.376465	21.127783
361.405853	23.118229
379.069366	61.937595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221978
PEPMASS=343.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sembragiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1
INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)
INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221978
SCANS=10495
56.05085	135.989609
68.026344	923.967102
83.029999	585.053467
84.045235	134.916443
89.037834	66.878532
104.049377	62.775173
106.066193	61.91703
108.043701	185.010635
109.016472	16.019131
109.034637	67.340721
109.044998	18117.537109
109.052933	97.129631
109.059486	138.683807
110.128433	19.637064
118.063416	113.372643
132.044159	135.593094
146.060745	326.680725
173.0737	137.468033
175.062653	313.659149
183.060791	70.49073
188.070786	32.371758
201.071304	233.063614
228.119812	70.194481
229.124313	35.089386
242.097961	42.510876
256.114319	168.197556
266.097565	41.934895
284.10788	5228.341309
286.084412	25.157787
301.13559	95.709221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221979
PEPMASS=365.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sembragiline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1
INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)
INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221979
SCANS=10496
211.064896	40.300755
251.088257	16.277004
365.124451	147.49057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221980
PEPMASS=375.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1155028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H19FN2O5/c1-27-18-15-12(8-14(20)16(18)21-6-4-11(23)5-7-21)17(24)13(19(25)26)9-22(15)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)
INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221980
SCANS=10497
162.058701	60.747246
219.082748	47.604584
260.094574	52.318207
288.093445	295.687012
314.105896	252.60701
316.085327	61.982231
357.124908	1045.871094
375.13681	85.817657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221981
PEPMASS=397.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1155028 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H19FN2O5/c1-27-18-15-12(8-14(20)16(18)21-6-4-11(23)5-7-21)17(24)13(19(25)26)9-22(15)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)
INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221981
SCANS=10498
84.960342	72.089951
93.070427	18.083179
101.947906	13.234665
242.105637	13.568399
285.046051	13.187757
300.058014	13.461543
339.074432	14.649238
382.091339	16.671583
397.114624	68.197502
397.120636	27.984871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221982
PEPMASS=363.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Viminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC
INCHI=InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
INCHIAUX=ZILPIBYANAFGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221982
SCANS=10499
43.019104	61.171757
57.069984	223.476715
60.044361	99.808548
80.051849	114.032158
86.097557	168.261703
94.064827	131.236145
103.056274	41.344841
107.061989	50.41996
108.069122	452.864563
108.077759	13.316834
118.065224	26.589218
121.075859	47.882477
125.015358	1369.838501
127.012863	115.626396
142.159882	152.36615
169.08931	29.14654
170.09668	49.251011
172.169937	23.553007
181.086014	39.150787
190.042404	141.892853
204.054916	34.330818
206.073761	320.048462
216.063843	44.092072
218.074265	250.534973
233.084229	408.262421
260.120636	120.426132
262.134796	22.919615
289.146912	529.280823
345.209534	179.933441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221983
PEPMASS=431.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1
INCHI=InChI=1S/C25H26N4O3/c1-29(25-26-16-7-17-27-25)21-14-12-19(13-15-21)10-6-11-22(24(31)32-2)28-23(30)18-20-8-4-3-5-9-20/h3-10,12-17,22H,11,18H2,1-2H3,(H,28,30)
INCHIAUX=JFTFFSBUZRXKSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221983
SCANS=10500
41.040371	105.475365
65.039108	37.538094
68.050156	1212.239014
81.048149	84.986862
88.039124	50.349007
91.054787	3953.536133
95.060585	27.210894
100.07589	187.627319
106.040535	59.418949
108.055794	68.228706
109.064568	127.887245
115.054924	382.660217
116.050415	47.021584
117.070168	486.931335
118.064384	56.92625
128.071136	1494.400024
128.077988	28.477289
129.069931	40.774532
131.074554	125.310715
134.070404	215.403839
136.075836	72.648201
144.078583	76.662315
146.068436	48.966465
146.097748	235.960022
147.079254	73.252159
157.086777	83.483421
160.087784	93.996719
180.084457	40.208904
182.072617	26.444908
184.086838	99.193222
186.10231	779.796143
198.098236	191.292938
198.103149	117.926399
208.08551	68.968941
210.103058	451.170502
212.118484	345.674927
220.087021	203.333664
221.095398	445.227722
222.093277	56.96384
224.117844	2172.62207
224.133423	48.995396
228.113815	75.729622
234.102051	54.983391
236.118393	4022.155273
236.131195	51.92165
237.043503	14.708414
237.116776	172.378464
237.149796	11.904721
252.142441	45.024502
253.145523	2307.211914
264.106323	64.108253
264.114166	819.079712
281.115631	205.147598
281.140106	51.610172
296.140442	1970.151978
296.156189	50.034557
311.148468	30.537369
313.154083	108.581322
313.16629	3930.852783
313.177704	128.617722
313.19873	32.270744
371.186401	273.532867
399.180939	60.895924
431.208466	779.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221984
PEPMASS=467.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221984
SCANS=10501
41.039852	150.0
41.439255	138.0
51.023449	137.0
54.999916	161.0
55.055031	671.966309
65.958099	148.0
67.054626	2794.0
69.070572	171.0
72.41375	145.0
80.057816	136.0
81.070503	1246.0
83.086639	314.0
84.08989	145.0
89.038155	416.0
95.085693	595.0
104.056786	140.0
105.070236	295.0
106.065834	180.0
106.072685	270.0
107.049736	2312.000488
107.086067	206.0
109.101418	813.0
115.043701	202.0
115.054405	22520.0
115.067787	458.0
116.049652	4099.953613
116.069031	144.0
117.068886	298.608429
119.050743	163.0
121.067001	179.0
128.050247	1181.009644
129.054504	412.0
129.572601	145.0
130.064377	630.0
131.05069	205.891083
131.085892	139.0
133.064697	1903.0
140.049988	5346.295898
141.924881	162.0
142.026154	145.894226
142.065628	166713.0
142.0802	3300.0
142.411545	316.0
142.419037	237.0
142.690964	254.0
142.842697	223.0
142.912949	181.0
142.958557	199.466019
143.022964	282.444763
143.028976	232.555252
143.040848	144.480499
143.046524	260.519501
143.053406	261.56488
143.058319	207.435104
143.073334	323478.0
143.087433	13142.0
143.420395	524.0
143.427917	770.0
144.069138	504.0
145.064819	714.053833
154.06456	160.0
159.080292	822.0
160.07608	5353.038086
160.089645	199.0
168.08287	204.0
201.129364	953.324585
202.128677	149.0
218.097885	299.0
220.111649	560.599976
221.114548	255.0
230.087601	138.0
233.084793	164.0
233.59581	142.0
235.100021	478.0
236.106293	1548.067017
237.11084	543.0
237.372482	135.0
246.089722	162.0
247.098724	714.0
248.106735	13193.011719
248.121933	247.0
260.110901	148.0
262.085327	145.0
262.122345	717.0
263.124634	167.0
273.101501	136.0
274.110748	1211.46875
275.095459	211.0
276.100128	1510.0
292.118744	431.194489
301.945007	203.0
303.112549	153.0
344.047913	145.0
344.200653	76828.0
344.223206	1236.0
345.189514	201.0
345.225372	232.474579
346.218903	276.778687
354.192596	387.958893
357.88205	144.0
370.098083	195.0
370.205536	788.0
371.099426	150.0
371.210754	4668.776855
371.224915	222.0
372.195404	9626.412109
389.222015	9681.580078
390.206329	1458.602905
391.197174	202.43605
391.211121	273.827118
392.212189	240.0
467.171844	217.273193
467.199738	61897.0
467.225739	1026.0
468.184845	466.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221985
PEPMASS=489.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221985
SCANS=10502
45.574619	11.0
69.045769	90.0
71.247711	11.0
99.080688	111.0
105.910606	11.0
142.063385	37.0
143.073044	250.0
259.17453	94.0
272.160126	88.0
309.024445	11.0
344.196472	21.0
344.20813	82.0
345.22876	43.0
347.116455	174.0
366.183594	82.0
367.142975	11.0
372.197968	104.0
394.163513	159.0
394.178375	1035.0
394.194397	93.019234
396.460724	43.0
411.203796	119.0
411.215088	143.0
411.422455	20.0
412.18103	21.0
473.31958	94.0
488.595215	61.0
489.133484	21.0
489.180969	1905.746826
489.20047	81.798851
489.289795	61.0
489.321075	87.0
489.34314	273.0
491.522736	27.0
494.783875	22.0
759.28595	11.0
877.912109	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221986
PEPMASS=437.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BOLMANTALATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3
INCHIAUX=NCXAMLZZPQRJGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221986
SCANS=10503
67.055199	104.040268
79.055992	215.548798
81.070602	101.897057
81.076096	79.983681
83.049561	212.682983
93.070793	172.954056
107.085365	136.024017
109.065781	142.69368
133.100571	67.582108
135.116959	2578.643555
187.148605	65.053787
257.192047	144.72142
437.30954	52.283466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221987
PEPMASS=309.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diacetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
INCHIAUX=AWOGXJOBNAWQSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221987
SCANS=10504
39.023087	478.598846
41.039211	1200.027588
42.034111	48.970051
43.018295	1438.747437
43.054878	1308.172852
44.049606	670.834656
55.018425	163.558105
56.049625	24590.183594
56.057888	192.613205
56.731842	21.013178
57.033737	630.607056
58.065372	2546.080322
65.03894	312.746185
72.043976	359.485565
72.080986	9170.793945
74.060165	11260.789062
77.038307	292.92691
79.054192	88.49221
80.048782	141.96167
81.069382	116.476639
84.08091	152.431122
92.047905	168.920929
93.032822	317.617645
93.0578	294.396362
98.096138	4397.563965
100.112244	975.918518
103.054138	358.747223
105.032692	95.011978
106.065468	826.25061
108.045067	340.143768
108.082222	133.464661
110.059685	2987.321289
114.091476	138.992813
115.054344	209.002396
116.106758	18395.972656
116.11348	125.468254
116.420006	10.500599
117.068954	135.544922
117.104095	123.446617
118.064232	201.894577
120.081017	2223.389648
121.064674	106.976044
122.05983	674.497009
127.054909	114.488617
132.080856	288.889801
133.052582	375.615601
134.095337	203.160522
136.039749	78.976044
136.0737	302.929321
144.080795	219.11261
148.076141	2118.343018
149.058197	180.989212
150.055313	185.621597
150.091492	483.269012
152.070267	2502.4375
160.075684	670.352051
164.069016	203.5905
172.076263	174.07547
176.072754	301.510193
178.085144	210.621597
188.068451	197.898178
190.085999	4347.822754
190.09993	81.022758
194.080902	1615.624268
202.085144	527.316284
206.078918	260.393982
214.086807	153.402359
220.097153	659.053894
231.114929	125.427521
232.097092	2393.135254
291.170929	610.215332
309.181152	1612.753906
309.200806	69.050316
441.312775	10.499401
634.042297	10.499401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221988
PEPMASS=414.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=920978-76-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccc(NC(=O)c3cc4c(ccnc4)n3Cc3cc(F)ccc3)c2)n1C
INCHI=InChI=1S/C24H20FN5O/c1-15-27-20-12-19(6-7-22(20)29(15)2)28-24(31)23-11-17-13-26-9-8-21(17)30(23)14-16-4-3-5-18(25)10-16/h3-13H,14H2,1-2H3,(H,28,31)
INCHIAUX=IYVHLWYVUJGOJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221988
SCANS=10505
83.029472	40.146076
109.045761	135.478561
117.04422	230.634903
145.039093	404.221252
161.094742	177.673111
188.081512	159.799561
227.098343	46.268837
253.079712	37.933781
270.141235	391.9552
278.13327	40.06435
304.113922	23.426054
304.120819	132.382721
396.165253	45.181679
414.171967	232.310913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221989
PEPMASS=370.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-181101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cncnc1N1CCN(CCCc2c[nH]c3c2cc(F)cc3)CC1
INCHI=InChI=1S/C20H24FN5O/c1-27-19-13-22-14-24-20(19)26-9-7-25(8-10-26)6-2-3-15-12-23-18-5-4-16(21)11-17(15)18/h4-5,11-14,23H,2-3,6-10H2,1H3
INCHIAUX=NRLXAYBZNVHRFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221989
SCANS=10506
44.049965	106.907234
56.050396	111.291321
58.065407	241.651978
67.03212	76.248878
70.065262	626.948914
70.072006	60.718185
79.029129	72.255371
80.038086	134.918411
82.06514	57.546707
83.059761	55.104485
84.068756	168.793121
84.080353	412.106781
93.043312	79.461052
96.032028	236.888382
97.077591	126.517059
109.038635	122.40197
109.064392	194.503494
111.05452	834.272278
113.108093	69.828575
122.035233	59.77095
122.046516	37.083126
123.053497	96.713066
124.05085	256.658264
125.071243	165.846909
125.108841	64.080215
126.067139	66.793396
134.072037	157.009827
135.047897	243.621063
136.051193	472.58847
136.056915	132.659073
136.062668	70.560638
137.058441	2740.280518
148.055557	1817.09668
148.071762	31.97328
152.081711	7282.169922
152.089935	93.182518
153.079712	71.232773
161.06427	298.308563
163.07254	214.201187
176.086578	670.18219
178.096848	542.159851
180.114258	67.222397
188.088043	48.090187
195.124969	101.353859
202.10083	39.83514
209.139862	98.334465
219.130371	477.018188
223.154892	34.017979
314.154205	51.12537
327.162598	67.73909
370.204041	2695.28418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221990
PEPMASS=314.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitonafide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
INCHI=InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3
INCHIAUX=XXVLKDRPHSFIIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221990
SCANS=10507
46.775112	12.645907
58.064541	31.060492
72.080887	236.786575
113.037743	56.786644
114.046913	99.957397
124.031258	93.436913
126.046555	941.378052
139.041595	125.333862
139.053497	91.181122
140.043961	29.485426
140.06189	145.080429
141.032196	164.942108
141.047562	39.997562
142.039154	72.577141
151.041824	5132.049805
151.051453	212.038315
152.041763	251.123489
152.052368	40.606377
153.033432	153.242844
153.05658	281.588898
154.041092	1088.653931
166.064743	51.093208
167.035431	146.349167
167.047089	36.506947
167.073578	38.428856
168.056961	63.532177
169.028107	1575.441406
169.051422	142.884155
179.036087	12270.09668
179.049911	140.729111
179.97287	11.867949
180.058395	23.626875
181.052567	69.154198
181.058273	48.203938
183.041916	112.546722
184.045456	16.133671
194.061447	26.081779
196.053467	151.277893
197.034195	110.812592
197.046417	261.619659
200.035736	202.906921
211.02417	74.622864
211.063843	1328.340576
222.053879	195.167831
223.06308	20474.839844
223.077438	57.899635
223.087845	63.694645
223.475464	38.965469
223.906311	12.934813
224.079895	98.015099
224.622757	16.640738
224.828522	14.490277
225.029266	8270.87793
225.049133	23.679602
226.022079	100.031837
239.060394	48.079094
242.047577	82.998032
243.03743	51.354969
255.052826	66.96846
268.73056	17.476299
269.002716	50.980152
269.024384	37.149387
269.036591	104.945923
269.056061	57349.984375
269.075195	527.699097
269.224518	27.499426
269.530945	20.496832
269.541718	38.0578
269.978638	26.000366
270.044006	183.143845
270.165497	29.521883
270.294647	10.403494
270.552917	29.126747
270.574829	23.093033
270.936981	11.083096
271.00174	16.842787
271.278107	21.44943
271.309296	10.233118
272.758423	16.60313
314.114471	221.487503
315.117188	85.398911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221991
PEPMASS=312.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clodacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl
INCHI=InChI=1S/C16H26ClN3O/c1-4-19(5-2)11-12-20(6-3)13-16(21)18-15-10-8-7-9-14(15)17/h7-10H,4-6,11-13H2,1-3H3,(H,18,21)
INCHIAUX=MLUILGIMZAVBDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221991
SCANS=10508
22.63372	27.811415
38.809921	58.72916
42.034023	317.768219
44.049889	7874.882324
45.059036	10.675157
56.049938	1108.825684
58.065025	181.666977
70.065331	619.297363
72.044472	399.758545
72.08075	15540.670898
72.090576	143.438736
72.694023	26.19138
72.824615	25.726034
73.077621	125.317268
77.038162	233.265671
84.080536	1982.416138
84.089363	66.488777
86.09687	118.198486
98.059563	467.533875
100.002357	22.003275
100.017731	87.654648
100.075546	10553.086914
100.095062	86.440407
100.102844	55.440205
100.112152	42536.273438
100.124275	446.887634
100.133636	22.435291
100.184692	37.358406
100.294136	26.722996
100.401688	14.491099
100.608719	20.04191
100.938995	11.233685
100.96109	20.739302
101.067612	34.965027
101.107964	98.94558
101.371933	11.233685
101.827042	31.310175
105.763985	26.19138
112.077194	101.03775
113.083298	421.788849
117.056046	183.828323
118.064278	244.98909
138.010391	161.92128
140.026215	1133.139771
152.025635	42.729477
154.040665	472.373138
164.024231	85.249352
179.035675	74.682236
193.056503	88.045891
196.076355	170.771591
203.117828	21.166895
239.095688	1424.584595
241.094025	101.844826
269.054108	36.335079
312.178223	93.924263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221992
PEPMASS=363.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesulergine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3
INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221992
SCANS=10509
44.049965	146.013962
123.079727	63.128273
135.022614	331.516754
144.081772	340.447693
167.073257	279.632019
168.080933	2487.918213
168.090683	79.792084
170.096344	529.700012
182.095825	527.411926
184.105942	34.249638
184.111664	798.595154
194.09584	65.529999
195.085648	15.590158
196.099106	104.874405
197.108994	294.8685
208.098862	106.216156
208.111526	108.132133
211.12323	1806.15271
222.112717	240.032761
223.115005	22.831059
223.123505	496.006744
225.138672	767.34668
237.138947	1069.46582
254.164322	314.603058
318.12851	2033.972534
319.15097	18.6654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221993
PEPMASS=288.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Thionisoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCC(Oc1ccccc1SC)c1ccccc1
INCHI=InChI=1S/C17H21NOS/c1-18-13-12-15(14-8-4-3-5-9-14)19-16-10-6-7-11-17(16)20-2/h3-11,15,18H,12-13H2,1-2H3
INCHIAUX=NDVZIUGCCMZHLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221993
SCANS=10510
30.657213	121.0
40.048573	20.0
44.050068	3164.124023
44.056221	81.0
44.540211	15.0
57.211365	11.0
68.158585	11.0
70.554749	11.0
70.877007	20.0
74.204956	11.0
81.588493	11.0
91.899536	11.0
105.32988	11.0
107.852928	11.0
115.095207	11.0
123.018349	11.0
123.08107	143.0
125.441086	11.0
150.697784	12.0
156.529541	11.0
174.099991	107.0
190.813049	20.0
197.165405	20.0
199.456787	11.0
199.971725	11.0
217.883942	11.0
222.835922	11.0
233.472794	11.0
257.492706	11.0
259.593842	11.0
326.098175	11.0
331.246155	11.0
346.358948	11.0
355.870453	20.0
371.056641	11.0
382.703674	11.0
390.820862	20.0
416.183167	11.0
445.042358	20.0
452.334808	11.0
474.814087	11.0
516.998779	11.0
520.504456	11.0
555.575256	11.0
573.757629	11.0
584.187927	11.0
620.666992	11.0
626.770447	11.0
646.79248	11.0
657.042358	20.0
664.859558	11.0
683.536804	11.0
719.576172	11.0
728.349121	11.0
732.492004	11.0
779.294678	11.0
805.145813	11.0
809.304688	11.0
817.06189	11.0
823.503418	11.0
823.521423	20.0
860.08374	11.0
861.263306	11.0
909.426147	20.0
933.382202	11.0
941.6922	11.0
968.406555	11.0
985.983032	11.0
1071.337158	20.0
1096.716553	11.0
1103.96875	11.0
1117.473389	11.0
1120.100098	20.0
1149.175781	11.0
1182.790283	11.0
1187.007324	11.0
1231.617065	11.0
1254.92041	11.0
1263.592651	11.0
1270.189087	11.0
1272.543701	21.0
1298.670654	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221994
PEPMASS=417.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ramipril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
INCHI=InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)
INCHIAUX=HDACQVRGBOVJII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221994
SCANS=10511
35.211971	14.483544
40.983746	19.614758
42.033939	18.818661
42.997414	22.605049
44.049915	1072.746094
44.95586	19.321987
45.033787	731.605469
45.038944	55.766609
47.583347	15.901179
55.053471	14.252703
56.024963	29.78153
56.04974	4007.556885
56.05669	13.547751
57.036369	30.67428
58.065678	34.323772
65.037643	74.903084
67.053169	24.530003
68.052849	19.597378
72.480949	15.079624
73.064774	850.130981
73.068184	52.409115
74.023415	322.296722
76.580116	15.229065
81.408737	19.092121
82.066147	91.701591
91.040329	26.5928
91.05407	9170.390625
91.062744	93.39315
91.068733	39.191929
92.067879	30.661644
92.494377	11.650013
94.271317	10.175144
102.055016	2321.42334
102.061752	53.560196
103.052467	36.488586
105.069557	203.850372
110.096352	1491.136108
110.108597	61.759769
111.106674	19.423635
115.054649	271.312134
117.029251	42.113232
117.043617	20.050648
117.061462	44.100922
117.069855	10728.561523
117.080994	70.636513
117.085251	25.08153
117.869133	14.120601
118.083755	42.509945
118.388962	12.046246
120.08725	27.667192
128.061569	28.87759
130.086365	4531.873535
130.097717	54.984131
131.085587	76.085793
134.096298	2584.585938
134.111435	18.985601
138.090714	124.229073
143.085526	73.077034
144.08165	133.83197
144.089539	35.666103
145.064026	52.836548
156.102295	1514.089966
156.118057	12.1045
160.098892	24.312874
160.112183	5490.390137
160.12439	54.241116
160.128235	35.214653
162.12825	127.127075
168.105713	18.604355
182.115891	18.158407
183.074127	11.660274
188.107224	70.911308
206.117401	211.100403
206.155701	108.043556
211.112213	19.367558
227.314896	17.212521
233.953003	11.008601
234.037186	10.596264
234.097748	10.499536
234.114838	22.113108
234.148987	14621.345703
234.164917	93.17627
234.171204	28.430096
234.181976	15.650244
234.258194	17.983921
234.344864	15.81374
235.187668	14.182243
235.543518	14.227796
235.656189	11.900234
235.735825	10.839773
235.93544	11.76333
236.142075	26.217585
272.16452	31.516911
343.202057	1765.263794
343.215149	14.596245
343.222321	43.449116
344.199829	130.526794
417.237213	151.705261
417.243286	43.886345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221995
PEPMASS=836.663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Erythrosin B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2(c3ccccc13)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12
INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
INCHIAUX=OALHHIHQOFIMEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221995
SCANS=10512
582.854431	106.905907
836.662231	7217.158203
836.728088	29.902342
836.773499	24.227871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221996
PEPMASS=372.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1601-18-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2c1cc(OC)cc2
INCHI=InChI=1S/C20H18ClNO4/c1-12-16(11-19(23)26-3)17-10-15(25-2)8-9-18(17)22(12)20(24)13-4-6-14(21)7-5-13/h4-10H,11H2,1-3H3
INCHIAUX=OKHORWCUMZIORR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221996
SCANS=10513
26.572479	11.0
36.727169	101.0
42.017311	146.0
75.024384	87.0
86.670273	11.0
93.01709	81.0
95.085503	100.0
109.105972	168.0
110.998955	3173.0
111.017296	53.0
111.365082	11.0
111.816368	20.0
112.012421	85.0
112.160416	47.0
112.995682	679.0
113.679161	57.0
123.855934	11.0
127.110687	132.0
127.348076	11.0
129.01268	564.623657
136.929672	21.0
138.757034	73.0
138.908783	51.0
138.994675	11870.258789
139.005615	1808.667847
139.019882	73.0
139.101364	30.0
139.87117	63.0
139.994263	398.024811
140.03653	44.0
140.09787	22.0
141.180038	52.0
141.318161	22.0
149.673813	11.0
179.715027	20.0
261.144836	109.0
287.610779	11.0
341.268433	11.0
371.277527	80.0
423.029449	12.0
472.339539	11.0
501.180145	21.0
505.56369	11.0
564.719421	11.0
592.538635	11.0
593.946411	11.0
596.720886	11.0
770.707458	11.0
824.477234	11.0
828.685669	11.0
942.617859	11.0
975.791016	11.0
1022.915955	11.0
1064.500732	11.0
1163.746216	11.0
1172.937012	11.0
1223.187378	11.0
1244.980957	67.0
1267.039673	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221997
PEPMASS=791.876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iopromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
INCHI=InChI=1S/C18H24I3N3O8/c1-24(4-9(28)6-26)18(31)12-13(19)11(17(30)22-3-8(27)5-25)14(20)16(15(12)21)23-10(29)7-32-2/h8-9,25-28H,3-7H2,1-2H3,(H,22,30)(H,23,29)
INCHIAUX=DGAIEPBNLOQYER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221997
SCANS=10514
45.034271	26.196259
56.049107	16.696785
70.065201	158.907486
74.05986	33.131535
88.075363	104.009789
104.070892	21.751122
228.058563	14.989781
299.91626	33.524872
357.948822	18.849789
372.967072	234.298096
386.972931	22.075918
386.984467	120.61068
399.949249	27.819345
399.954712	42.30743
404.989502	85.407372
413.809357	51.41254
413.964752	45.43256
413.972015	180.615829
414.00293	22.758389
418.003845	31.191044
423.804718	22.075596
425.821808	16.381052
442.830688	17.322151
444.987213	311.21344
445.99823	19.573606
456.838654	18.911097
456.853333	94.276505
485.835449	103.207054
502.05249	13.276379
513.883667	23.227085
527.855469	15.980147
527.868347	416.419159
531.898743	645.03009
531.922302	26.643116
540.876587	67.382683
541.884521	336.564545
541.903931	24.697319
545.914307	359.423798
554.892212	37.650787
558.884888	1046.404175
558.92688	21.404757
559.902771	15.897297
569.756165	25.810139
572.902283	973.159363
573.880615	26.975277
573.897888	110.429329
573.910583	58.27697
573.934265	27.06637
595.729797	42.90284
613.74292	17.826365
645.950562	63.251522
645.95929	76.657684
686.772217	10.195082
686.781799	41.752007
686.801514	94.601982
700.789185	12.166554
700.809326	51.091942
700.817383	62.74358
700.823181	13.935099
773.865479	166.758255
774.878418	17.599148
791.862549	12.339827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221998
PEPMASS=344.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famciclovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221998
SCANS=10515
29.930225	11.0
39.029404	11.0
39.3125	11.0
46.118896	11.0
47.273701	11.0
63.831299	11.0
117.350525	11.0
132.547104	11.0
168.313171	11.0
177.892105	11.0
183.278183	11.0
196.953751	11.0
215.156891	11.0
231.738541	11.0
246.957153	11.0
261.307281	11.0
281.52771	11.0
318.440552	11.0
358.887054	11.0
462.654602	11.0
503.024261	11.0
531.425415	11.0
545.889099	11.0
566.96106	11.0
603.832031	11.0
695.119873	20.0
764.671692	20.0
823.665649	11.0
922.359497	20.0
945.687134	11.0
1003.618164	11.0
1065.730835	11.0
1074.032593	11.0
1088.990723	11.0
1097.986084	11.0
1153.503052	11.0
1279.38562	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016221999
PEPMASS=322.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
INCHI=InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
INCHIAUX=GGXKWVWZWMLJEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016221999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016221999
SCANS=10516
22.73361	41.838135
32.335983	33.476425
33.698734	61.366676
35.999805	42.766621
38.018196	44.839577
38.628067	63.016632
39.023315	222.002274
40.018196	46.959389
40.028393	77.409851
41.038738	730.507568
41.041729	73.10157
43.018005	5529.510254
43.025455	174.051666
43.029816	101.610039
52.018017	80.421501
55.028797	330.658325
55.054516	1091.238647
57.03371	187.862335
57.07	992.965393
57.075127	89.337914
61.028961	333.240021
65.038376	602.422119
66.992569	72.496307
67.02948	258.918427
67.054367	5306.917969
67.062485	113.326591
69.04483	51.970669
77.038322	74.640312
79.029251	282.101074
79.05394	74.610016
81.047035	90.284348
82.040298	591.214722
82.06443	46.937641
85.064812	3494.901123
85.076118	67.574661
92.023148	243.191071
92.048973	319.412262
94.039612	2422.400146
94.064552	203.756271
95.038628	51.224987
96.056458	72.447105
97.065224	50.644444
103.075516	384.68692
104.023026	69.436676
104.049324	49.625088
106.039902	314.941559
106.063904	183.392746
107.048431	147.162552
108.0429	181.309296
108.079773	54.887081
109.050636	4915.978027
109.064514	85.552055
109.076439	39.337254
110.047386	156.334213
110.061829	31.960712
118.06443	36.387669
119.035011	1385.046997
119.060081	142.659195
120.05632	148.509979
121.050972	1110.115723
121.076202	114.635468
127.076309	124.757858
129.668243	40.565807
131.03566	182.775925
131.06015	205.177612
132.055374	103.906227
132.06633	82.206535
133.062103	97.136368
133.075226	150.056549
134.057404	126.691948
134.074478	79.058159
134.084518	61.240192
135.052673	126.810562
136.045349	45.493061
136.0616	46144.996094
136.069946	145.213959
136.075607	256.474426
136.400803	34.268341
136.957611	35.786285
136.97525	48.30455
137.046646	274.775238
137.058197	565.406616
137.354477	37.423405
143.060715	46.538673
144.056046	44.94503
145.086197	1483.694336
147.066086	64.84272
148.061737	5400.30127
148.077591	49.368656
148.087036	535.301941
149.059708	224.503571
150.077301	208.262833
157.063354	55.478924
158.070953	269.2435
158.083725	53.0009
160.062622	52.080608
160.086853	205.889023
161.06839	174.227188
161.090027	64.217262
162.078491	126.839096
173.069397	372.285828
175.08783	32.197315
175.097931	828.918091
176.092697	67.455772
178.071747	241.75473
185.08252	274.57373
186.077332	897.772766
187.085526	969.255981
187.097534	33.364578
190.107773	290.358948
193.108688	66.854126
200.093506	284.498077
201.86499	40.592506
202.10878	11159.856445
202.126617	72.309052
203.090973	41.924152
220.11911	3019.925293
220.138397	56.547482
235.10994	37.009033
235.118973	186.689835
238.129761	899.342468
238.155167	46.298386
262.129761	5335.533203
280.140686	7703.530762
322.151123	4099.036621
322.165924	42.233154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222000
PEPMASS=295.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222000
SCANS=10517
43.018436	147.687973
70.029938	181.902222
91.053757	468.431885
103.0541	945.772705
120.080521	1882.734375
120.087952	93.297348
121.06472	249.964966
130.065689	338.676147
180.1008	168.15152
200.06955	180.483902
497.908508	10.342566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222001
PEPMASS=359.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etoricoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(-c2c(-c3ccc(S(C)(=O)=O)cc3)cc(Cl)cn2)cc1
INCHI=InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
INCHIAUX=MNJVRJDLRVPLFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222001
SCANS=10518
178.051346	19.138729
216.079666	81.398209
229.054199	102.170792
230.054764	68.876709
238.042984	337.57959
243.092438	35.426067
244.098175	390.17334
252.057068	218.551361
278.059753	112.306908
279.067841	1850.993164
280.076202	27467.480469
280.097748	47.977303
280.479858	27.936329
281.062927	163.314178
295.066681	244.891296
316.055817	51.269608
332.038452	68.090385
358.742676	102.31572
359.061981	42969.347656
359.083679	224.149109
359.625336	25.966856
360.658936	18.027542
360.850983	25.916218
360.875793	25.345243
361.227203	51.679493
361.686859	16.203821
362.358154	14.377434
377.072998	168.399826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222003
PEPMASS=343.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sembragiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1
INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)
INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222003
SCANS=10520
25.202858	15.18079
37.005695	69.061012
68.025047	99.156502
83.029472	167.698303
89.994354	10.481921
109.04464	3264.411865
118.065315	128.264969
147.067276	169.565552
175.060364	118.349716
227.255966	15.69887
284.107483	393.049713
294.728729	10.518079
319.293152	10.518079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222004
PEPMASS=365.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sembragiline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CC(=O)N(c2ccc(OCc3cc(F)ccc3)cc2)C1
INCHI=InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)
INCHIAUX=VMAVCCUQTALHOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222004
SCANS=10521
79.022331	42.8769
137.096283	22.414085
263.097687	24.343529
365.124634	99.427483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222005
PEPMASS=375.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1155028 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=O)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H19FN2O5/c1-27-18-15-12(8-14(20)16(18)21-6-4-11(23)5-7-21)17(24)13(19(25)26)9-22(15)10-2-3-10/h8-10H,2-7H2,1H3,(H,25,26)
INCHIAUX=VPZCURYSPDFVIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222005
SCANS=10522
162.059662	84.671722
244.171097	10.542518
260.096832	141.603821
288.090515	183.423233
314.109894	59.841797
316.08075	55.959137
357.12677	1029.788208
387.227417	10.542518
423.068207	10.914964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222007
PEPMASS=363.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Viminol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)N(CC(O)c1cccn1Cc1ccccc1Cl)C(C)CC
INCHI=InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3
INCHIAUX=ZILPIBYANAFGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222007
SCANS=10524
41.03899	67.532913
57.07774	59.536888
60.044571	82.000511
60.984497	21.143414
80.049675	124.333549
86.096352	104.0728
94.066338	54.688061
107.060783	52.1059
108.068054	342.534729
116.107498	64.913101
121.07505	44.638321
125.015121	1662.289673
125.037735	38.849651
127.011787	88.755539
142.158997	63.366722
149.01593	49.258282
172.169556	93.399261
180.080765	57.171375
190.042374	54.215717
204.058167	168.243805
206.07457	281.906433
218.072617	138.361313
218.079849	53.126102
233.084991	220.548599
246.103577	56.95784
289.146942	596.021118
290.142792	47.982071
291.144165	136.457855
345.210968	81.704041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222008
PEPMASS=431.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162727 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1
INCHI=InChI=1S/C25H26N4O3/c1-29(25-26-16-7-17-27-25)21-14-12-19(13-15-21)10-6-11-22(24(31)32-2)28-23(30)18-20-8-4-3-5-9-20/h3-10,12-17,22H,11,18H2,1-2H3,(H,28,30)
INCHIAUX=JFTFFSBUZRXKSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222008
SCANS=10525
53.421638	26.144203
68.049347	1380.856812
81.044792	167.278152
88.039734	173.905365
91.047928	25.356009
91.054153	5547.735352
91.064209	61.660534
100.075516	318.312988
108.056442	147.113129
110.072128	131.527634
115.054352	367.620422
115.061516	27.777992
117.054901	45.229939
117.070816	891.819702
119.069542	43.561348
128.06041	36.691071
128.070709	2792.6521
128.084015	19.514961
131.072891	147.983902
132.574966	11.461301
133.061127	39.657837
134.071976	73.868553
136.075012	64.110847
141.068893	79.200966
143.071793	42.553234
144.080597	146.184875
146.072174	44.662476
146.09549	320.537933
147.077759	202.225647
155.062897	37.429939
157.090408	39.955952
160.086472	57.213329
168.081573	35.999096
171.08136	58.616032
182.068222	56.260265
184.087357	269.355865
186.102951	969.424744
188.072662	32.854576
198.101837	371.044373
209.094833	89.316978
209.115585	15.199797
210.102539	563.752563
212.116867	354.408417
214.096909	52.769985
220.087448	229.804016
221.085129	24.92408
221.094894	596.865051
222.129578	28.85236
223.110168	64.463081
224.118362	2593.520752
224.123901	18.392359
225.056061	13.375685
226.120911	19.924122
226.126022	41.841049
236.117996	4539.787109
237.131805	75.21785
237.139648	41.987335
239.677902	11.923651
242.123703	33.517612
242.130188	50.975544
253.145081	2993.561523
253.162155	10.790981
254.141602	128.616882
254.428833	29.16263
264.11322	655.826721
268.143738	37.526829
269.171295	20.386015
281.11319	173.557632
281.121796	76.648582
281.139374	56.770069
294.124237	22.403769
296.139832	2192.799805
296.154114	24.976267
297.148041	45.665176
303.167572	22.727411
313.154327	114.939278
313.165466	4634.760254
353.174988	32.130142
371.186829	242.665131
431.206482	635.135376
431.213135	147.528656
431.233002	33.232777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222009
PEPMASS=464.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucromarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCOc1c(C)cc(C(=O)c2cc(=O)c3ccccc3o2)cc1C
INCHI=InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
INCHIAUX=DYGLNTZLBQBOPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222009
SCANS=10526
37.398052	76.116417
39.023563	367.645416
41.039051	616.378723
43.054928	143.421524
44.049915	3215.190918
44.388168	12.425299
57.070564	1390.989136
58.065243	4871.209473
58.071098	84.979721
70.064964	173.66571
72.080719	9345.774414
73.08445	84.117088
84.080658	104.114235
86.096527	17828.015625
86.107399	302.905853
86.114021	22.391464
89.038734	2412.83667
89.051735	11.891623
100.112144	10259.388672
100.120079	257.866425
101.038391	308.864807
112.112045	193.452774
114.127815	12641.246094
114.13443	201.273468
114.140671	50.155457
114.747307	24.44768
115.135155	121.662132
117.032845	366.92392
121.028976	133.374344
128.132019	67.736595
128.143204	19345.867188
128.157288	125.498978
128.164124	17.193829
129.021973	19.8008
129.044632	254.741165
129.311691	12.639863
133.064728	213.75177
133.101562	138.352829
142.158951	7530.56543
145.028503	832.456116
147.044418	52.424034
147.082245	65.418953
157.065079	73.602455
161.095703	881.494263
168.173828	162.119354
170.189468	2593.307861
172.205811	69.610603
173.022705	885.549988
173.037155	30.507801
189.092789	84.07074
241.084869	153.61319
278.089661	80.271767
291.257111	103.371117
295.08963	234.955872
295.097717	98.358322
307.096008	244.417084
307.135895	129.888443
317.116272	51.09798
320.104828	224.071198
335.126129	188.425919
352.15329	114.501564
408.217133	1557.617188
464.280334	22053.357422
464.306824	143.27562
465.806305	18.412418
465.923767	26.614449
466.762695	16.675257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222010
PEPMASS=295.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-Gingerol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CC(=O)CCc1cc(OC)c(O)cc1
INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
INCHIAUX=NLDDIKRKFXEWBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222010
SCANS=10527
20.396502	11.0
21.013954	11.0
21.87211	11.0
22.930582	11.0
32.355869	11.0
41.278419	11.0
45.918598	11.0
51.547424	21.0
53.518978	11.0
54.748486	11.0
55.018429	244.0
57.070614	679.0
67.058319	116.0
67.377663	11.0
73.031219	92.0
75.842842	11.0
78.422173	11.0
85.02919	262.0
88.215302	11.0
91.053825	140.0
95.085503	135.0
97.02964	73.0
102.594749	20.0
103.660179	11.0
107.70945	11.0
115.135651	11.0
123.046227	116.0
123.079964	174.0
133.102798	105.0
135.118057	198.0
139.113571	185.0
142.056625	11.0
143.490387	98.0
150.975555	11.0
154.930237	20.0
155.290146	11.0
161.616272	11.0
163.113235	74.0
163.45842	11.0
167.718719	11.0
177.126236	88.0
186.790451	11.0
189.548141	11.0
190.925888	11.0
193.783783	11.0
198.287338	20.0
203.102173	81.0
221.730682	11.0
232.264847	11.0
256.948639	11.0
259.917847	11.0
265.016937	49.0
288.442413	11.0
315.588226	11.0
358.494415	11.0
360.090118	11.0
372.025421	11.0
376.565033	11.0
397.080444	11.0
404.513519	11.0
425.306671	11.0
435.105469	11.0
437.809204	11.0
455.4534	11.0
468.864288	11.0
484.057953	11.0
500.491241	11.0
507.755554	11.0
512.736572	12.0
563.988159	11.0
592.890442	11.0
642.310669	11.0
668.72052	11.0
681.911682	20.0
689.16571	20.0
737.482361	11.0
753.33075	11.0
765.98822	11.0
781.225098	11.0
831.165161	11.0
834.519287	11.0
836.589539	11.0
874.329102	11.0
879.631409	11.0
999.919739	11.0
1000.615173	11.0
1020.666809	11.0
1023.780151	11.0
1048.125366	21.0
1077.865601	11.0
1083.524414	11.0
1105.848145	11.0
1148.430542	11.0
1158.544189	12.0
1163.917725	11.0
1167.99353	11.0
1219.301392	11.0
1231.17627	20.0
1268.085327	11.0
1285.572754	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222011
PEPMASS=467.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222011
SCANS=10528
43.017429	44.135357
55.053814	258.858154
65.038696	72.393372
67.054474	794.51123
69.070526	97.615379
79.054268	163.844482
81.06942	344.180511
81.075211	102.767899
83.085938	62.706505
89.037498	94.172554
91.05304	98.034164
95.085815	77.419518
103.053421	77.409996
105.070175	89.669769
107.049202	1047.019897
107.088036	40.612106
109.063324	57.718109
109.101463	538.054321
115.054108	7777.065918
115.075523	45.469654
116.0494	1946.743286
119.049522	51.812069
121.063866	79.151131
122.065971	48.765831
128.049057	446.395905
129.055161	109.806519
130.064346	275.171387
133.06485	574.099121
140.048737	1801.100342
142.020462	64.674492
142.042084	45.639267
142.051773	115.297997
142.064972	52626.085938
142.078812	520.890381
142.818802	64.131714
142.924652	47.345718
142.932938	39.726212
142.981415	59.01144
143.00032	40.126259
143.016113	71.117966
143.022751	43.35928
143.043854	117.259483
143.060684	114.650757
143.072952	105076.78125
143.087082	1838.896606
143.310959	43.325275
143.362488	52.773083
143.420212	86.070091
143.426453	157.837051
143.77388	37.368927
143.8965	46.809475
143.987503	38.963017
144.055099	53.635727
144.062607	59.413994
145.064758	255.274445
145.072433	62.21207
150.055222	42.887817
156.081558	67.424309
159.08165	82.236145
160.075424	1983.437378
160.085739	112.755646
168.079254	74.164597
201.128006	345.031433
206.095444	53.512104
220.113098	74.895889
229.119339	65.245255
232.11055	61.452618
234.091034	115.133492
235.09967	289.679108
236.108261	668.476379
237.069504	68.788559
246.09256	302.559998
247.102798	57.305912
248.107224	5885.203125
249.121933	153.616608
249.134277	96.022186
258.093201	95.877724
260.101959	42.217381
262.116333	99.337791
262.122528	394.321869
273.102509	64.291611
274.110016	409.656952
275.091949	88.66201
275.100952	147.931488
275.116943	70.728767
276.101837	761.49408
285.101868	78.595352
288.137115	118.851273
292.120636	217.271469
292.13089	59.543236
293.130463	114.190392
313.134644	79.953819
344.170105	78.06279
344.18631	76.040688
344.200775	37982.65625
344.223785	502.135468
345.229126	57.565426
346.6297	43.034019
354.187195	269.135437
368.177856	39.999058
370.099548	274.33371
370.203827	421.193512
371.102509	84.83213
371.211578	2018.798584
371.228851	50.278316
372.195374	5186.333984
389.222382	5012.183594
389.240784	122.926491
390.205292	722.206482
467.121246	47.394218
467.150696	54.901207
467.19989	32209.576172
467.227234	189.702759
468.224243	96.519852
468.231628	60.207905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222012
PEPMASS=489.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-y-1015 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(=O)C(c1ccc(OCc2nc3ccccc3cc2)cc1)C1CCCCCC1
INCHI=InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
INCHIAUX=YAWBFCPZMALJCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222012
SCANS=10529
55.054546	91.699478
81.186096	11.392573
143.073303	83.517952
394.179504	360.325195
489.190308	80.515724
489.339996	641.962524
490.184845	155.756561
490.318878	91.810173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222013
PEPMASS=348.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142344-87-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1
INCHI=InChI=1S/C16H21N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22-23H,6-7,17H2,(H2,18,24)
INCHIAUX=LECUGLHMNZTZQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222013
SCANS=10530
55.015064	50.779423
55.025368	63.503983
57.030991	30.043449
60.041786	53.753422
65.036758	151.95874
69.030876	48.793053
72.046074	70.19381
79.018936	47.558369
83.042274	52.846817
85.028351	73.563461
91.05294	13935.257812
91.062737	267.323059
91.069229	46.132
92.068695	33.782665
92.272507	15.753415
96.053436	56.543598
105.070694	62.262894
110.034088	2338.670898
110.046364	55.102112
120.080132	579.414429
122.034325	124.355591
127.058037	90.254623
128.044357	57.93877
129.068924	57.726627
130.065475	39.919064
150.089874	52.021843
152.044876	28.730965
162.091812	86.398529
166.061874	210.779175
175.076233	108.193764
176.045486	43.35059
178.0504	25.071327
186.088577	51.374401
194.060547	24.543936
200.082214	41.197983
222.075378	45.256092
222.112701	1262.054688
223.110687	78.798256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222014
PEPMASS=358.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222014
SCANS=10531
37.002285	113.512901
39.018677	403.69577
41.034576	780.055786
42.029648	1277.605957
43.038181	94.62735
50.011627	236.558609
51.01976	823.446167
52.023247	230.147415
52.027489	297.618683
56.046436	2241.825195
58.062225	3416.180176
58.993572	75.136543
65.035622	693.661987
66.043579	86.072433
67.039497	746.577515
67.052055	1272.380493
68.046677	253.298279
77.036781	1681.13269
78.032143	26300.392578
79.03186	144.35556
79.051666	1328.913574
80.047859	25876.507812
80.058426	303.178741
82.062988	261.591675
89.037071	150.087082
91.053276	4263.05127
91.061844	206.077194
92.048317	4104.452637
93.056	10885.669922
94.043236	89.132141
94.051437	9055.865234
94.064072	43957.183594
94.07473	583.481445
96.043587	1040.496216
101.036781	166.729462
103.053749	235.040924
104.048569	993.052063
105.069008	1828.637329
105.989204	44.490131
106.064209	15201.648438
106.075119	170.801697
106.081047	99.060837
107.015556	45.149345
107.048172	839.896362
107.059326	40394.199219
107.559334	71.339333
108.055328	274.606323
108.0783	1324.69751
108.626419	56.326061
110.079445	525.507324
111.066078	76.289429
116.049057	104.725784
117.056816	1921.79541
117.069702	921.439209
118.041489	96.784004
119.060158	57734.125
119.073227	1271.022583
119.147736	50.919819
119.438843	43.407333
120.056747	221.448669
120.077026	44.038677
121.060501	212.531693
121.075699	40798.117188
121.089455	319.12851
127.056274	169.403793
128.048798	351.54422
133.064209	7816.54834
133.075867	2032.161621
133.081863	309.964325
134.059967	443.109192
134.887817	90.717117
134.893372	90.78772
135.026245	1243.100342
135.050049	171.930603
135.061264	56.742359
135.079254	547.608337
135.091339	366990.65625
135.105225	17762.039062
135.292892	72.2799
135.428162	939.358826
135.435455	1100.190674
135.689758	37.448277
135.708282	32.509701
135.85112	66.325562
136.005798	107.608398
136.024612	128.789673
136.032135	137.927155
136.057327	62.972553
136.07666	39.081051
136.251678	49.567268
136.352463	83.060425
136.36235	31.585758
136.423386	30.568796
136.537125	34.207314
136.780716	33.628689
137.017624	92.906242
137.092026	143.193176
145.064804	754.263184
146.060059	191.969772
146.066162	63.845444
146.07312	345.282318
149.041702	221.520477
151.058167	361.061401
152.062225	86.769104
160.019287	59.772694
179.052826	901.25647
242.141586	584.67749
250.056564	80.371719
287.122589	423.411285
287.131775	104.705315
358.122528	82567.992188
358.145691	1766.154419
358.672577	63.887573
359.836884	43.789295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222015
PEPMASS=451.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seclidemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1
INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)
INCHIAUX=MVSQDUZRRVBYLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222015
SCANS=10532
39.564999	57.047165
42.029694	567.846436
42.035034	58.521545
44.045532	369.510956
55.03854	107.061195
56.04631	1241.048706
58.011963	53.048122
58.033947	97.131683
58.062195	29688.337891
58.071281	297.643555
58.282597	14.17354
58.476845	14.356789
58.519009	19.725306
58.617542	12.368215
58.839821	35.12394
59.042351	16.74769
68.048393	193.97847
70.062828	1741.861572
72.07827	45.678539
72.981239	131.805893
73.086235	163.10643
77.034904	72.253227
82.050209	203.179199
83.058952	280.36441
95.048363	106.596909
96.067802	67.97316
97.07489	4421.533691
98.99823	716.277588
99.006699	110.396614
99.090706	3274.874512
99.099091	58.401642
100.098572	5332.855469
100.594482	28.842937
100.904312	17.963034
100.99585	165.378922
105.032005	181.638214
125.013779	120.299423
126.993256	514.568054
128.989777	87.416153
140.025894	150.052658
154.999573	85.928482
168.021042	3411.155029
170.018433	644.869385
240.092545	205.548737
266.099182	142.330917
266.539032	74.739838
267.079651	9905.162109
267.09967	35.353279
268.131317	22.630028
269.074097	105.441498
281.109589	143.731049
282.107727	86.324677
323.117859	50.324623
433.107605	87.797699
451.120087	5011.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222016
PEPMASS=429.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-705498 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)
INCHIAUX=JYILLRHXRVTRSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222016
SCANS=10533
53.035328	473.047424
58.06216	104.531235
69.054428	478.587982
90.032616	199.196289
91.040298	512.541443
93.055786	862.797974
119.035393	555.711548
131.058746	130.132477
145.075623	97.593704
146.020294	2373.71167
148.036713	190.28978
163.047287	541.110352
164.031342	1028.377075
169.960129	757.04895
171.957825	499.704956
171.974838	3119.374023
173.031494	787.729919
173.97438	558.546265
175.047394	1706.380981
175.067108	75.812584
186.052841	101.445282
187.047775	2174.86377
195.07225	149.422241
197.95665	524.187439
198.048981	307.172363
200.055588	1006.853821
204.074753	815.134399
213.062668	631.393127
213.073349	105.390785
215.079041	15794.453125
215.090637	305.285614
230.055191	205.08461
230.089966	173.554718
232.105972	13439.0
232.125473	153.406738
233.384567	28.37483
240.07399	478.782013
256.070679	101.171913
258.084991	16060.913086
258.102936	127.185532
260.162506	22.0
389.038239	179.913483
409.040131	79.976517
429.054474	254.980728
431.051849	389.290649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222017
PEPMASS=360.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vebufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H22FN3O3/c1-11-3-4-12-16-13(18(24)14(19(25)26)10-23(11)16)9-15(20)17(12)22-7-5-21(2)6-8-22/h9-11H,3-8H2,1-2H3,(H,25,26)
INCHIAUX=JATLJHBAMQKRDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222017
SCANS=10534
31.427464	12.0
33.142956	109.0
42.03117	146.0
43.050594	127.0
56.046009	180.0
56.238289	11.0
57.055088	726.0
57.624924	68.0
70.062737	2157.0
72.080643	118.0
84.065475	90.0
84.072678	38.0
84.079277	2064.0
84.755257	24.0
98.099037	120.0
110.081909	142.0
128.061172	130.0
130.715973	11.0
149.049835	85.0
156.576614	11.0
161.059662	75.0
164.017136	113.0
168.080994	108.0
175.042175	87.0
182.051331	85.0
183.091202	104.0
188.07637	86.0
190.037216	91.0
190.045883	68.0
202.029251	84.0
202.961227	50.0
203.106705	88.0
210.045624	120.0
216.067886	59.0
217.031662	102.0
217.039185	180.0
223.112671	72.0
231.052856	21.0
236.059738	105.0
245.13652	124.0
258.065491	385.0
258.077698	126.0
266.163574	81.0
272.081818	100.0
285.088562	28.0
286.096497	355.0
294.16275	88.0
300.113373	73.0
342.160278	7385.390625
342.183624	103.0
342.348633	30.0
342.964996	13.0
343.124969	11.0
344.10321	31.0
344.184784	28.0
360.165649	273.0
360.346497	44.0
502.573639	11.0
510.945923	11.0
589.713806	11.0
593.488098	26.0
698.964783	12.0
717.051636	11.0
732.068176	11.0
745.40387	11.0
1105.244385	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222018
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Ajmaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
INCHIAUX=CJDRUOGAGYHKKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222018
SCANS=10535
41.034599	387.456543
42.029282	638.662842
43.01403	461.781128
53.034828	441.17926
55.015083	452.556335
55.051346	2111.182129
56.046562	2677.87085
57.030857	1251.07312
67.051857	1651.825073
68.047501	1197.436401
69.031639	710.645813
69.067802	649.272217
71.010139	399.794403
72.042389	714.35022
72.078636	872.588135
77.036674	1931.14978
79.05294	3767.410645
80.047829	10155.394531
81.031792	789.343994
81.055946	895.201477
81.068268	3885.969971
82.063522	4672.663086
83.047783	762.497986
84.043465	1277.274536
84.079315	1260.00061
91.052856	4637.123535
93.05658	1090.015991
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111.079994	1319.436401
115.054207	800.800476
117.056999	2068.792236
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118.06456	3789.327881
119.086304	613.14801
120.079781	4844.353027
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162.090881	1999.168457
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183.091568	507.714417
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186.09079	979.609436
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194.096481	4988.53418
196.075684	631.910095
197.118271	522.168518
198.091812	720.901184
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200.106674	507.055084
205.089325	813.095337
207.104126	560.059998
208.112961	2286.903564
209.119873	676.022278
210.090775	1311.49292
210.127716	5457.967285
211.122818	577.610535
212.107132	4723.798828
218.097321	376.937622
220.111435	2508.944824
222.127625	1315.501709
226.121796	1298.500488
226.160629	692.046143
228.138168	689.412048
236.144302	524.004089
237.138687	2752.643311
237.149307	464.412506
238.12233	4938.664062
238.157852	662.079407
239.154739	3124.574463
245.119247	387.006744
248.143082	402.971039
252.175888	447.805176
254.153748	670.907471
255.148865	2343.821533
262.146027	374.758972
262.156708	421.338287
264.175354	905.960083
265.173401	487.855011
266.153015	1530.120972
274.1586	1222.248657
280.169312	1036.933228
282.18515	579.742004
284.164673	472.930084
291.184692	2771.463623
292.168854	1453.079224
309.195618	4894.105957
310.180847	1416.13147
327.207306	217108.5
327.227966	16657.695312
327.742706	783.959534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222019
PEPMASS=353.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222019
SCANS=10536
23.334017	11.0
84.963608	135.0
90.703705	11.0
135.806915	11.0
195.528107	11.0
201.369003	11.0
249.183472	12.0
890.379578	20.0
906.876953	11.0
919.025513	11.0
947.873535	11.0
1103.302856	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222020
PEPMASS=371.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222020
SCANS=10537
39.018852	310.400269
41.034328	737.540466
42.030052	350.94458
43.049961	220.08493
44.045681	2977.644775
53.509289	55.874039
54.030682	274.422211
55.051437	274.761902
56.046684	1389.209717
56.052963	66.874039
57.066998	3377.129883
58.06216	12075.548828
65.036369	84.893135
69.068336	159.874039
70.062935	3225.260742
72.078377	3343.000244
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78.044006	264.003906
84.079544	19090.210938
84.089104	128.689575
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91.052979	7070.999023
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92.04808	1103.664307
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98.10482	166.145218
100.102219	99.734253
100.111137	28261.207031
100.117332	293.038605
100.123314	207.597321
103.052284	1036.981812
104.048698	536.5047
104.060928	502.003296
106.064041	9868.245117
107.071854	1037.386597
108.078712	153.800079
111.104057	800.301514
112.11158	3727.072998
114.127266	3408.653564
114.137596	184.186523
115.053696	14269.90332
115.711823	132.303925
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117.383347	482.028076
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118.064247	8005.012695
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121.051758	1020.204041
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124.112221	828.95459
125.114708	168.438446
126.127319	17631.291016
127.05378	19438.048828
127.067101	405.630432
128.049988	479.797699
128.143082	6355.992188
128.157501	105.073952
129.055618	222.394348
129.069489	1135.183594
130.065125	8813.180664
130.15892	4151.453613
132.080658	1401.840942
134.059448	87.808205
135.103363	346.77002
138.128021	1594.234131
140.143219	56248.324219
140.156982	296.370209
140.165741	83.156029
141.30452	53.756199
142.158875	13152.194336
143.072861	19062.507812
143.661438	61.35067
144.010391	45.64933
144.081177	225392.625
144.094894	7422.665527
144.177322	40.361641
144.338394	65.405533
144.429153	352.416931
144.917053	51.553432
144.951614	47.043888
145.063995	3758.288574
145.380081	77.276718
146.096161	6793.922363
146.228561	40.712311
148.111465	1007.290039
153.152847	229.542465
154.158798	3284.253906
155.059952	5263.805664
156.176208	150.978058
158.097153	182.290543
160.072998	135.479477
161.08313	488.811493
161.107574	564.503052
162.093307	795.543457
166.158554	142.172699
168.174789	4458.640625
175.122543	582.058167
182.189026	359.371368
184.042862	974.8479
189.13916	1154.43689
199.059402	131.224701
203.155182	327.874054
220.1875	92.978058
224.074081	14195.015625
226.068695	436.474976
231.185974	13103.202148
249.198349	176.035767
259.215637	934.132629
269.132843	705.803345
273.233276	241.963669
274.240173	15932.024414
274.259735	80.303932
274.290955	50.775291
275.272461	90.660301
292.25296	1214.528442
297.163605	4208.993652
311.178467	2210.310547
353.197632	58.893131
353.226349	71771.710938
353.248749	751.78186
354.378815	51.339699
371.235992	2223.109619
373.232635	58.128811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222022
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quetiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1
INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222022
SCANS=10539
39.018536	74.188431
41.034595	70.165276
42.029377	492.482452
42.0383	109.186577
43.050594	40.599258
44.045326	318.876648
45.029533	1779.498901
45.036198	104.988419
53.035275	83.270638
56.045628	143.49086
68.047218	415.801666
69.068214	145.675247
70.062897	4984.80127
70.071587	57.87923
70.076569	83.545776
71.058952	231.487808
72.078491	162.065369
73.027649	72.160385
77.037498	167.406082
78.037003	109.310402
79.052193	114.044228
81.05542	250.894791
84.066917	113.292328
84.080887	135.53093
88.073845	700.076843
89.058578	684.391907
94.064209	366.999786
96.079712	1533.766846
98.095688	141.56279
104.047577	166.401733
114.089348	278.267334
119.071999	282.168488
132.101974	1793.036621
139.052551	412.470978
156.103348	60.586727
158.117264	7045.966309
158.131851	78.098633
166.064804	141.458603
169.063889	108.346329
171.111862	139.438248
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177.05661	547.245789
178.064377	578.341797
181.743484	42.603672
183.026459	1998.119995
193.086517	85.488472
196.074982	59.641476
201.038208	196.980545
204.068085	78.015114
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210.123001	31.827291
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211.032791	142.213425
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222.236145	29.903757
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223.032913	42.710415
225.050293	89.577629
227.066925	183.889755
228.049835	81.605927
236.040039	68.851341
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247.122406	4465.108398
252.965622	42.733974
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253.080002	85749.289062
253.098984	1531.2771
253.216049	51.356216
253.31604	32.4804
253.54126	67.228935
253.551132	77.738014
253.889542	34.913589
253.933853	25.323528
253.9823	45.0825
254.036179	64.774155
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254.441193	53.097633
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255.074936	1947.269531
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279.082733	87.332336
279.094757	21411.931641
279.114746	134.282837
280.115814	38.128998
280.438873	41.307102
281.092102	721.741211
322.139038	150.678375
341.129211	44.143181
384.173859	5797.921387
384.189301	192.480927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222023
PEPMASS=519.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK256066 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1
INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222023
SCANS=10540
72.042252	286.687927
91.05574	46.040726
104.024452	42.358341
120.081139	105.578316
149.084351	84.097404
151.993088	148.970123
247.081924	201.561493
261.104431	112.571609
275.077789	47.87262
276.088684	49.326916
277.096954	73.580521
278.10199	223.981384
289.098938	40.216034
290.104584	2286.128662
290.114258	74.989487
306.097626	131.843918
322.111298	265.019012
337.132019	60.455498
338.0755	37.685535
349.094086	124.276138
350.098999	85.20285
350.105164	123.762939
350.112946	61.134289
350.124756	23.536343
364.120941	158.679733
365.128235	3038.471191
367.409454	19.721243
381.121521	93.167969
383.084808	117.783295
399.082336	80.412552
400.093353	30.449923
401.093445	148.587006
402.096832	108.064392
411.076538	14.206032
416.082733	456.685455
429.089478	4038.343262
430.974304	12.255573
438.178802	166.977081
439.183929	33.056946
442.063202	95.035088
457.065796	61.68528
457.085754	10481.516602
457.138062	12.694368
458.115234	23.461531
459.087158	231.02771
460.409851	42.15844
475.096252	2876.932129
475.113251	86.120583
475.136902	20.046316
476.156921	103.832588
476.167847	241.692459
487.115112	112.391907
501.961182	21.963404
502.089966	163.280289
502.143768	41167.144531
502.171204	286.391388
503.093018	39.471813
503.106506	44.889732
503.183472	38.292809
503.190002	16.846361
503.332764	17.538303
503.396515	37.728939
503.446167	16.164141
503.601257	14.486185
503.672791	30.789017
503.797974	13.710619
503.85257	10.896483
504.017242	15.659255
504.094147	12.279006
504.141876	1634.522583
504.924896	34.27692
505.094299	17.777714
519.171082	3516.94873
521.162231	93.543144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222024
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Drobuline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)CC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3
INCHIAUX=DAIZVBCVNQSHLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222024
SCANS=10541
38.58577	22.289221
39.018364	470.410461
41.034393	1034.306763
42.031185	156.764786
43.050327	757.449341
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51.018631	69.896255
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60.040943	79.28241
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65.036255	1972.94458
72.078537	1531.89502
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103.006294	61.943138
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119.072426	111.280731
120.080086	2615.359375
121.066063	221.2276
127.053864	3473.467285
127.067093	127.022285
128.061707	14783.673828
128.081116	123.253967
129.022629	35.963341
129.030197	41.721386
129.047989	58.628769
129.062546	87.691269
129.069336	38835.320312
129.076996	194.169815
129.082169	302.461243
129.153931	30.383184
129.29866	23.621527
129.777176	32.109554
129.954681	21.418329
130.715973	12.061607
132.081284	247.635071
133.100403	91.639183
141.069595	575.513306
145.065872	646.466553
146.096436	486.407257
148.112747	72.895584
151.056076	168.539062
152.062073	3596.673828
152.078125	41.606052
153.070923	287.11145
155.060806	979.743896
162.127335	986.563843
165.069916	4819.094727
165.08493	40.346161
167.085571	9163.365234
167.100235	121.509842
168.972	34.777622
178.07785	1292.449341
179.104172	17.090693
181.100998	4723.009277
188.145737	87.510269
191.086365	85.92453
192.091736	208.800369
193.096313	29.972986
207.11644	916.078064
224.144669	246.87645
225.146225	69.005127
266.189972	2565.479492
284.201904	936.102661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222025
PEPMASS=322.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Comeib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O
INCHI=InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
INCHIAUX=YZIWCURGXWGKPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222025
SCANS=10542
37.002472	317.501251
38.015121	51.417629
39.0182	1345.121704
39.022602	43.957733
41.034733	2208.791992
42.030151	50.241146
44.045563	309.005737
69.031311	7476.035645
69.038277	122.439903
132.042175	46.709332
141.044861	54.385647
144.045013	309.710876
155.061813	117.372971
170.071518	85.895325
171.055908	579.774963
186.067139	195.346344
196.049377	533.053955
198.064087	119.395622
211.062103	2743.859375
213.076813	471.527435
223.060242	150.161316
223.067703	64.289711
224.093964	61.26622
225.077408	2086.814453
226.109085	128.76387
253.738235	37.391293
254.103836	12011.121094
322.123413	70.246613
322.13092	330.786163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222026
PEPMASS=398.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222026
SCANS=10543
51.019611	143.50032
65.035919	1309.130737
67.050827	88.031204
67.057091	76.846169
78.032112	722.424622
80.047737	8948.78125
80.058609	84.317413
80.452164	15.947039
90.033302	70.136833
92.048096	7927.327148
92.064377	31.651731
93.044884	419.955566
93.063644	169.391586
93.067413	59.372219
96.04364	73.959511
105.043884	1908.429565
106.027672	1103.416382
106.0644	1239.969971
107.059502	864.205872
108.0438	696.249084
108.067474	3489.012451
111.054665	74.970825
117.045624	124.28878
119.072212	191.230728
121.039146	1250.692627
123.392921	39.756886
124.03933	389.451416
129.059113	73.381233
130.06311	148.058517
133.039062	2625.674316
134.059128	71.962158
142.052887	55.442696
143.061905	133.596008
145.038956	20.393082
156.067062	251.033173
157.075378	755.571472
157.084824	55.183369
159.054764	60.419193
160.079254	37.489983
160.111526	1298.958374
160.129547	52.573902
167.060669	1130.731079
171.058151	38.302094
182.072006	163.631607
183.054672	472.747925
183.072479	48.344223
183.079193	1504.460571
184.086914	3377.490479
184.103226	61.802219
185.070816	713.968872
185.096161	130.167358
186.10376	33.691277
194.072342	76.144951
195.053986	382.596283
195.073364	104.752693
195.079483	135.512314
207.078842	60.652649
211.074265	545.94635
212.068787	24.935059
212.081787	45664.890625
212.098816	236.831818
212.792007	18.882113
212.843445	15.818159
212.990372	28.804617
213.512878	33.07843
318.138977	73.55864
371.186188	1847.731079
371.210999	30.787954
380.188629	244.481537
398.197906	12646.624023
399.235352	85.397797
399.592499	37.704296
400.199829	124.412468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222027
PEPMASS=453.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222027
SCANS=10544
43.013496	21.205048
56.047153	137.254761
58.062138	2604.201172
58.070366	74.051651
70.062401	140.471893
79.018341	28.678593
82.049171	42.814892
97.075012	332.962891
99.091049	271.546082
100.098663	668.164429
104.049858	30.979334
152.998032	27.544554
168.01532	34.214825
168.021088	171.539856
170.017242	86.836487
212.08017	57.179703
235.129135	35.51392
240.0923	25.513281
267.079742	826.53595
283.118378	50.148327
410.103638	104.139503
451.114807	69.393616
451.120575	79.850639
452.121918	176.626846
453.117889	128.368073
453.134399	1738.804199
453.208008	10.146189
454.132446	58.81638
455.108429	21.865309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222028
PEPMASS=431.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222028
SCANS=10545
36.615124	27.484865
42.029327	56.617813
44.045677	5096.980469
44.055153	59.834034
76.029648	22.839544
89.036324	171.685455
91.051735	88.694389
95.026596	25.460321
115.034393	1156.543457
115.051559	98.055275
116.048798	237.554398
117.057533	541.746826
117.070618	17.618629
123.079185	33.383148
128.049454	135.239365
131.060242	483.738007
133.075684	327.523987
141.049301	220.659775
141.053757	70.716644
142.05452	18.691509
143.029785	1086.043579
143.03476	47.536423
144.043121	132.049377
145.023224	23.580204
145.052887	147.869247
145.06485	83.999863
145.075684	61094.371094
145.090302	572.878052
145.152802	26.723286
145.713806	20.082504
145.721207	17.161091
145.751556	15.264112
145.838608	11.452703
145.909607	12.604407
145.932602	28.934149
145.938812	13.946847
145.949203	28.021339
145.983673	14.823885
146.046616	30.721775
146.059036	62.000053
146.103928	19.288677
146.167801	34.125427
146.341843	11.445932
146.360016	23.412516
146.369308	22.027977
146.507889	16.183771
147.075119	68.650749
148.057037	29.281593
149.667374	37.407387
154.023804	33.343395
159.055267	422.293793
162.103409	137.684052
168.062363	871.40033
172.087509	119.924461
173.071411	1485.580811
173.090958	60.891716
174.093262	20.742281
190.090424	100.028908
190.097717	2588.827881
196.055847	199.905869
214.068069	2277.024902
242.061401	116.600861
314.113647	43.413921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222029
PEPMASS=330.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carburazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)
INCHIAUX=HFFJORVBQWPILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222029
SCANS=10546
43.013786	95.358337
55.051701	32.741631
56.010132	4271.759277
56.016022	178.484055
65.036247	683.296265
73.038078	386.934784
74.022789	62.053127
77.037048	195.729935
79.052193	243.660355
85.062325	48.71645
89.037926	184.880936
91.052879	12680.664062
91.064674	191.820206
97.03775	272.653442
101.034218	90.81826
103.05275	165.695068
105.033539	83.032707
110.99839	48.585445
116.049377	206.560486
117.05629	9021.976562
117.069115	99.614136
118.064095	254.504379
125.01516	1148.69397
125.025368	29.862919
127.011559	211.379761
130.066238	50.432686
138.008682	74.53894
144.055145	64.889008
152.026276	1537.438843
152.03775	83.956993
153.019775	60.101353
154.0233	294.082245
154.076157	81.470558
165.069199	84.711632
166.006424	58.644493
166.074677	118.006927
177.069748	116.312202
178.077759	1347.407349
180.020935	924.126282
189.069809	136.878784
192.078232	108.256149
192.094223	21.802996
193.083115	38.856804
193.088715	372.488495
194.095871	1549.278442
195.090088	67.594849
204.081604	1165.259888
205.088104	1580.666382
207.103638	1220.616089
207.113022	109.961098
212.039368	591.247681
212.057693	18.192337
217.088562	838.082275
218.09761	248.334106
220.075653	95.34819
227.050888	102.428085
228.056244	336.765717
229.053238	16.75732
229.067551	316.78476
230.058411	117.529488
230.073318	9991.605469
230.094284	70.222816
230.273193	31.728369
232.068954	799.927917
232.073807	102.828087
233.10936	22.774166
234.090561	432.526611
239.04863	50.797489
240.0569	1149.122437
241.050766	152.56781
241.065475	154.605118
242.054062	296.584564
242.073212	1601.237427
250.038559	102.444771
252.056931	899.126465
254.035797	98.101959
256.052216	262.94046
260.096741	133.061203
269.061737	44.739353
269.084137	428.94696
270.06778	1761.046997
276.08609	18.015326
277.096832	162.557404
285.079834	26.487022
287.097534	48.367516
295.064178	558.700195
313.075012	1185.518311
313.090881	92.725517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222030
PEPMASS=523.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LCL161 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)
INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222030
SCANS=10547
172.009995	37.365181
299.066772	81.890221
438.165405	91.343864
448.147644	35.31197
523.215576	3734.34668
523.25708	78.347153
525.210754	44.322735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222031
PEPMASS=501.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LCL161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)
INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222031
SCANS=10548
43.037197	177.935715
56.045944	301.853455
58.045406	128.492096
58.0522	89.677925
58.062218	33421.035156
58.07135	340.430023
70.06282	29474.513672
70.072563	203.996704
70.186752	28.118254
70.205605	60.967312
93.06842	79.067574
95.08419	2527.308105
111.941376	74.762398
111.984642	9493.444336
112.111526	11647.638672
112.926201	27.627249
113.1082	103.796181
113.981369	184.949326
129.994949	307.350372
140.106888	958.780518
197.164703	4808.715332
208.022583	9632.579102
225.161057	449.673523
277.080688	3895.149414
416.181244	575.513367
418.17746	79.491005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222033
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4027559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1
INCHI=InChI=1S/C22H26N2O3/c1-3-25-20(14-23)13-17-9-11-19(12-10-17)26-15-21-16(2)27-22(24-21)18-7-5-4-6-8-18/h4-12,20H,3,13-15,23H2,1-2H3
INCHIAUX=RVDKWRMPVLGQBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222033
SCANS=10550
39.018677	162.562622
41.034195	29.995186
43.01379	10555.201172
43.017769	71.980995
44.046013	422.301025
55.015621	113.495377
69.031471	10725.514648
70.038704	487.56723
77.03688	1825.126343
79.050468	26.258493
94.063065	35.457096
95.049133	84.387222
97.314728	40.110214
103.054047	390.887177
103.938576	23.520084
104.00956	165.453888
104.020447	126.265022
104.031258	168.50946
104.048607	146974.625
104.061157	5431.465332
104.198952	16.205561
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172.0616	88.228065
172.075806	152211.0
172.091599	4559.775391
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173.17247	27.187292
173.345612	23.28813
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174.936218	39.648239
175.075592	736.938965
175.632431	42.764797
197.139023	41.244225
278.116852	679.759949
292.130096	251.709595
367.197571	46.347103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222034
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=McN5691 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1
INCHI=InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3
INCHIAUX=HQDXNTRZJRNPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222034
SCANS=10551
44.045753	601.996216
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196.133453	1573.808228
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204.087082	193.242447
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206.07312	1197.871094
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215.085663	198.254745
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217.100769	746.663574
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219.080154	681.261902
220.088165	1607.59668
221.095917	6753.054199
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224.120102	55.51685
230.104279	86.349129
231.115906	542.347595
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246.106415	100.599442
247.111481	358.882507
248.119919	5692.428711
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250.116547	62.09956
260.119293	105.572533
261.12738	257.125366
262.134583	120.083969
263.143494	2535.059326
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278.153229	61.896774
290.15332	72.766556
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294.186462	79.920952
295.192078	61.683533
306.184753	6273.246582
306.202576	64.316078
307.202087	146.706177
458.268494	3111.073242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222035
PEPMASS=430.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adaprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1
INCHI=InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3
INCHIAUX=IPGLIOFIFLXLKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222035
SCANS=10552
39.018677	197.926086
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44.045265	102.756142
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135.131104	115.702057
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204.135849	95.567467
226.107605	587.727844
250.144958	115.894012
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360.218323	42.559654
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772.421387	26.482628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222036
PEPMASS=469.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222036
SCANS=10553
41.034019	272.109558
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280.16922	1148.102173
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289.065063	454.827759
303.11911	1171.133301
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335.070312	3850.206055
336.059082	75.679787
355.107758	144.767029
359.208252	123.822388
367.111176	1386.841553
412.181824	100.611443
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423.174622	3227.832764
469.179993	15441.219727
469.20166	72.263512
470.216583	53.431259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222037
PEPMASS=577.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222037
SCANS=10554
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551.299072	37.32235
575.380371	55.600853
577.37384	76.144714
578.204468	66.97187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222038
PEPMASS=555.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222038
SCANS=10555
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177.102173	2035.520508
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179.11792	63105.210938
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207.091904	2639.35083
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284.053162	255.586578
286.04599	990.948059
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288.059021	1093.99585
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300.049896	1136.307861
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302.073639	285.984161
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313.054688	848.731506
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314.12616	417.919647
315.137939	378.129425
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329.07428	5033.171387
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330.14682	874.283508
331.151093	250.885147
340.144043	278.586243
343.157135	917.411926
343.180725	3037.318604
344.159363	360.752136
349.100433	7787.12793
351.098572	404.203583
356.175629	2207.616211
358.191437	11642.47168
371.186646	560.781616
373.196472	344.980316
373.202606	1400.723877
374.20459	623.628052
385.202423	2115.579102
387.220978	247.790329
423.114532	280.376221
424.123322	507.349945
433.202942	1167.670044
434.207336	501.744476
437.132599	492.090973
438.13446	252.681915
465.163513	536.218506
466.170074	1460.169312
467.175537	731.630249
467.189667	542.216003
478.159851	926.13678
479.16333	280.750793
495.185486	8628.542969
527.212341	1527.005981
528.214966	627.419434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222039
PEPMASS=475.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222039
SCANS=10556
40.562439	115.911362
43.013546	11265.017578
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91.053062	4786.103516
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105.069069	1681.53064
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111.079491	1163.447998
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144.080643	5809.691406
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148.075333	739.923401
152.06633	74.640755
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159.091553	2153.861328
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170.095383	4438.918457
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171.1064	1618.782715
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172.113266	1266.728149
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186.115204	9055.46582
187.122604	9381.71582
188.106613	307.015594
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197.106094	1824.609131
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199.126343	70.130615
200.107132	237.046661
200.118912	792.143738
201.102005	44338.3125
201.110474	223.239563
201.118347	618.259827
203.118698	278.580139
212.094666	126.964241
213.101868	6833.794434
214.133514	2149.348389
214.14447	76.976669
215.117722	5670.910156
225.100143	746.986633
230.157837	92.318794
241.171829	65.458786
243.11261	140.917572
244.10878	108.735611
248.365326	54.964241
252.174637	2030.613037
254.155258	247.833633
266.15509	207.761871
267.185059	482.172699
268.132843	370.426178
268.169556	434.309235
269.199493	280.646973
270.149292	2429.71582
270.185608	2738.083008
279.184784	2931.236328
280.170593	1582.855591
281.20224	2248.31958
285.158478	690.406006
295.179718	1300.265503
297.147125	77.401222
297.197235	216312.390625
297.21698	13157.449219
297.438812	101.987572
298.157593	115.493027
298.181335	130.815781
298.556427	57.640755
307.181824	3235.046387
313.190186	2059.818115
314.224213	2518.374512
324.20752	4540.745117
325.191986	104085.835938
342.217407	6443.727051
368.195068	2034.494385
457.259491	752.540649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222040
PEPMASS=497.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222040
SCANS=10557
364.197357	145.051117
497.253723	296.356201
1179.100342	14.974442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222041
PEPMASS=444.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1356331-63-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1
INCHI=InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
INCHIAUX=AYBWWXMNUCPFMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222041
SCANS=10558
39.018612	505.149719
41.034096	786.694031
43.013737	592.860046
45.029388	543.562988
53.035618	510.236847
54.030655	531.716309
55.01503	999.082703
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65.036163	662.657349
67.03907	494.582672
67.052452	911.074524
68.04744	1530.678589
69.067627	4495.141113
77.036995	484.672333
78.032082	483.802429
79.027512	871.647888
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80.047821	4451.377441
81.068321	3998.047119
82.063324	3013.018066
83.084045	4222.384277
87.079552	534.075623
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105.044144	674.05188
105.069046	7213.864258
107.059631	3824.729004
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182.097321	1264.040527
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210.102005	707.570007
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213.138901	572.213074
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222.128098	2336.592041
223.111496	661.318115
224.118439	6029.024902
232.111435	1305.751343
238.133453	1646.866455
241.120819	461.70636
249.138382	2924.265625
254.12854	746.446777
261.138336	900.751282
273.137421	549.825806
274.146332	1207.436768
288.148743	1081.725708
288.161438	485.641022
289.170105	2506.871826
299.154449	567.713196
300.150848	2751.771484
301.169952	2414.898926
314.164825	7742.326172
315.17276	23545.386719
316.180328	37670.792969
324.208801	577.216675
327.207489	787.083801
328.181122	2602.255859
334.192291	917.774963
339.193542	992.036133
352.203308	1003.325806
398.221252	509.668335
398.259827	2986.101807
408.243591	6192.110352
416.233582	1015.346191
426.254333	18264.496094
442.249542	540.092957
444.263397	456455.28125
444.29068	16139.831055
444.445984	902.634888
444.891846	691.497314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222042
PEPMASS=348.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142344-87-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1
INCHI=InChI=1S/C16H21N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22-23H,6-7,17H2,(H2,18,24)
INCHIAUX=LECUGLHMNZTZQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222042
SCANS=10559
43.018108	40.032787
55.029037	32.555607
57.033054	58.418636
60.043568	33.035213
65.038376	135.221771
72.043663	74.133621
82.040016	20.846146
85.027779	58.23188
91.053986	12773.699219
91.060532	86.987885
91.068726	30.281103
91.13327	18.191761
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96.044044	43.028599
103.054771	48.172359
106.063644	43.267628
110.0345	2002.339478
120.055275	141.066406
120.080666	567.406616
120.085327	66.864723
122.034851	59.271221
127.061462	176.815414
128.045105	159.370438
133.065613	39.805141
134.09549	34.96426
140.043915	29.655437
162.091095	66.049873
166.059494	92.588715
175.076065	65.543045
180.104446	14.256911
186.087189	36.056202
200.082901	11.803408
204.06459	52.896004
204.101852	115.223465
222.076218	23.258093
222.112564	1102.023071
222.127777	59.180988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222043
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Ajmaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
INCHIAUX=CJDRUOGAGYHKKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222043
SCANS=10560
44.049911	108.64679
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172.073334	425.451752
172.111359	860.856506
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194.096146	1650.653076
196.112503	906.21637
198.08963	76.376411
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199.117508	62.571236
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210.088501	87.349571
210.126236	1308.373901
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212.107651	1365.518311
220.112518	623.327698
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226.158447	420.359528
227.123901	47.827038
236.108536	174.639496
236.141586	200.749176
237.138702	828.435059
238.122238	1442.798828
238.159866	309.024109
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248.142242	114.601723
252.166428	93.221672
252.174469	114.315437
255.148315	278.437683
262.161407	162.55722
280.173279	192.933075
281.203583	160.850235
282.185516	281.0
291.187775	679.301636
292.17215	344.225464
307.181	195.188873
309.197357	2140.480225
310.180267	704.2901
327.207886	64301.820312
327.229279	777.37677
328.99527	36.300861
329.460663	28.172962
329.625214	54.823395
329.704132	36.187538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222044
PEPMASS=358.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222044
SCANS=10561
39.023193	198.945389
41.038689	267.051483
42.034847	266.934052
51.02343	141.390244
52.030876	128.939575
53.038437	156.980072
56.049179	522.284302
58.065086	737.117065
65.037987	101.199532
66.046478	148.890564
67.041451	151.017944
67.053871	326.301514
68.049606	179.548218
78.033592	5624.410645
78.046288	128.034882
78.829895	32.088413
79.028137	56.528358
80.049263	5835.755859
82.065521	98.107414
91.054428	566.172974
91.069382	64.05645
92.049614	750.678833
93.044121	154.46759
93.056717	2608.100098
94.052307	1775.738159
94.06472	9268.47168
94.075233	120.251022
94.932777	47.083092
96.043892	347.884186
104.049438	124.181831
105.042603	49.198299
105.069	524.523132
106.064812	3500.852783
107.048317	294.557709
107.06031	7776.336426
107.082817	45.89502
107.089111	85.686348
108.053528	31.662704
108.079659	527.967896
109.063698	28.499165
110.060997	221.061035
115.053619	47.285133
117.057014	367.484375
118.074608	50.824684
119.043205	33.2607
119.060081	9542.420898
119.073868	132.607315
120.077042	67.515999
120.802826	46.060844
121.075523	7759.647461
121.270958	12.959376
133.064194	1824.483276
133.07547	558.536011
134.954376	84.498352
135.027771	153.780396
135.091309	62567.402344
135.105682	299.898529
135.112549	13.044387
135.336578	16.155972
135.427658	22.28652
135.787552	25.012383
136.014862	24.843546
136.37558	15.890666
138.483948	31.479603
145.063446	151.924133
146.060028	84.927727
146.072296	94.970367
242.140396	98.427902
243.141357	102.775581
287.12149	226.026978
358.080994	81.156128
358.122559	18062.117188
358.145264	22.157173
359.91037	16.764297
360.10556	18.865046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222045
PEPMASS=371.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222045
SCANS=10562
39.022934	91.785652
41.039154	169.202667
44.049343	583.737
55.054153	118.018433
56.049034	449.27005
57.069992	705.767883
58.064957	3603.999023
62.990944	67.894539
67.041473	93.015724
70.064644	1202.566284
72.080589	911.147156
74.095665	43.321415
77.038818	20.854017
81.000771	18.72698
84.080475	4902.900391
84.090431	61.213951
85.088287	235.846542
86.096069	1929.940063
86.104927	77.45314
91.054115	1469.266235
92.048248	134.075256
96.080322	82.80999
98.095734	3800.96582
100.111725	7126.608398
100.124603	148.076508
103.055244	99.384369
104.049622	88.535606
104.06144	171.510849
105.056541	58.317867
105.069374	42.788479
106.06485	1963.784912
106.073593	69.843201
110.09684	56.423195
111.104248	182.971603
112.111908	966.228027
114.127487	891.992432
115.053764	3197.592285
117.026321	24.051352
117.031418	28.780136
117.056801	234.168182
117.06958	33958.828125
117.084015	319.681763
117.383392	23.192261
117.788734	18.10153
117.874168	30.945763
117.917656	13.704838
118.064232	1351.531128
118.206993	28.941944
119.020935	73.575836
119.084442	218.947296
120.042953	43.622578
120.073013	13.902527
121.049675	67.865646
121.054565	42.979275
122.055725	85.812759
122.061172	196.894272
124.112434	285.615143
126.127083	3506.26709
127.054169	4018.474609
127.068855	66.892891
128.049011	146.019241
128.142929	1769.073364
129.071259	208.659546
130.064819	2025.60498
130.158722	1386.667847
132.079956	270.399292
134.096481	140.981827
135.104019	154.322723
138.127792	424.542328
140.143127	13832.43457
140.154968	129.886581
142.063751	117.817635
142.158493	2751.102539
143.072144	4102.783691
144.018982	35.06884
144.068344	61.605198
144.080444	41703.078125
144.093842	386.686737
144.700623	21.053375
144.739883	28.962807
144.843094	15.543577
145.065735	816.352661
145.101395	72.454048
145.296371	27.111481
146.096512	1444.660156
148.112427	242.105957
152.142838	62.476719
154.157623	564.976501
155.060226	973.330322
156.174072	176.985992
161.10643	113.557922
162.089432	140.198975
168.174332	1325.908325
181.181778	69.302055
184.042999	128.18132
189.139343	88.845657
196.044662	53.505165
198.05896	183.327179
217.171188	99.021179
219.186569	247.00412
224.073425	4429.669434
224.085068	45.032543
231.185257	3079.738037
241.094955	54.847992
249.197495	329.558624
259.216858	334.802216
269.131256	212.481094
273.232452	101.776825
274.239746	4013.874268
276.255615	42.373779
292.244659	136.588028
297.162964	1084.36731
298.158936	39.328201
311.179901	723.261536
313.172699	110.261566
353.225616	17299.564453
353.246735	183.020676
353.252808	18.667477
355.211365	51.907887
355.235535	78.712563
371.236267	667.818726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222046
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Drobuline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)CC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3
INCHIAUX=DAIZVBCVNQSHLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222046
SCANS=10563
39.023384	107.377579
41.037704	231.923203
41.042797	74.60318
43.054131	767.431213
44.049892	274.522919
51.022804	84.002449
56.049	1490.091797
56.054649	130.074402
57.070122	78.646156
58.064941	82.79258
60.044167	55.602936
65.03849	837.091797
68.048935	53.563419
72.08046	586.492249
77.038223	1469.69043
79.053909	418.317627
79.060898	28.605181
84.081131	377.985413
86.097672	109.653938
91.038513	148.679443
91.054016	33550.40625
91.063774	394.48526
91.720528	23.172855
91.88649	10.267191
92.151688	11.97497
92.406448	17.818489
93.069305	132.743011
95.048981	84.469788
98.096336	694.073181
102.046341	172.26268
103.053879	6329.172852
103.067154	17.60899
105.069397	704.479126
106.074196	27.801344
115.053818	492.457703
117.069946	326.80838
119.084953	49.764946
120.080788	1336.615356
121.064125	152.84053
127.053902	2571.577393
128.061722	8031.129395
128.074768	75.065933
129.069595	23854.238281
129.080002	109.909409
129.085587	86.902702
129.123138	16.678238
130.085144	43.275154
130.899292	14.074686
131.088043	124.610703
141.07048	361.506073
145.058258	74.530411
145.065414	307.756256
145.088242	78.831161
146.095688	282.567505
151.053391	90.469322
152.061798	1750.489624
153.069534	373.256805
155.060501	517.693237
162.127243	516.754822
165.069458	2764.038818
165.085327	15.198352
166.032318	34.851582
166.067535	42.576809
166.088577	53.575954
167.085175	5935.903809
167.100647	33.405411
168.096375	22.850567
178.078476	569.977356
180.084503	30.574905
181.100983	2669.755127
182.110352	58.005329
188.145889	65.68103
192.093201	89.733025
207.117157	381.670532
224.142288	209.933105
266.190704	1620.608032
266.208588	38.044056
284.200256	655.424377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222047
PEPMASS=451.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seclidemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1
INCHI=InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)
INCHIAUX=MVSQDUZRRVBYLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222047
SCANS=10564
42.033947	379.813263
44.049435	68.329964
56.048847	752.963379
58.064861	17887.644531
58.07148	207.793686
58.942551	34.976898
70.064644	997.897766
72.079338	154.751312
72.983307	99.296898
82.053482	97.580658
83.060043	146.43692
97.075531	2899.014648
97.082306	146.777405
97.107948	17.785299
98.999016	553.557312
99.091652	1868.894165
100.099052	3863.219238
100.110565	69.713287
126.993736	242.440567
128.992371	75.03524
135.054596	193.447174
140.02597	83.723351
168.021774	2248.436279
170.018494	481.711609
214.043869	71.717117
267.079712	6858.716309
281.106903	130.353851
284.108734	52.038166
451.120392	3975.760986
453.12085	873.611572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222048
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4027559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1
INCHI=InChI=1S/C22H26N2O3/c1-3-25-20(14-23)13-17-9-11-19(12-10-17)26-15-21-16(2)27-22(24-21)18-7-5-4-6-8-18/h4-12,20H,3,13-15,23H2,1-2H3
INCHIAUX=RVDKWRMPVLGQBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222048
SCANS=10565
43.018627	184.0
43.022232	156.0
69.023964	89.0
69.0336	203.0
69.038322	66.0
69.510231	11.0
70.754486	30.0
104.049271	4151.0
104.060837	93.0
104.139359	36.0
104.628777	33.0
104.89241	58.0
107.052116	173.0
111.747147	48.0
126.573517	80.0
172.075104	4977.0
172.092209	88.0
172.106628	19.0
172.191116	11.0
172.803772	24.0
173.289291	38.0
173.585068	48.0
175.250671	21.0
766.694946	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222049
PEPMASS=429.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-705498 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)
INCHIAUX=JYILLRHXRVTRSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222049
SCANS=10566
23.141041	68.0
36.467056	60.0
40.598347	75.0
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44.050232	153.0
53.037861	864.0
58.065445	101.0
65.03817	102.0
68.049698	643.0
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91.041023	426.81604
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101.037407	97.0
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117.66774	66.0
119.035927	1123.781494
124.019096	136.0
131.060104	171.0
140.126343	87.0
142.947784	85.0
143.041687	93.0
146.013611	104.0
146.021194	2678.609131
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148.057083	103.0
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160.035477	50.0
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164.03183	973.456116
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170.5504	39.0
171.04303	75.0
171.958313	221.0
171.975647	2508.67749
173.032028	913.0
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174.05304	110.0
175.046936	2763.61792
175.063599	92.0
178.043655	80.0
178.049942	130.0
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187.047714	1755.0
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196.111099	30.0
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199.049759	97.0
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200.05571	570.0
204.075455	1044.706299
205.059265	79.0
213.064957	1308.455933
213.722305	33.0
215.001022	75.0
215.067612	108.0
215.079315	17502.0
215.095261	75.0
215.118286	112.0
215.736084	37.0
215.966843	54.0
216.17923	36.0
216.370941	48.0
216.398666	50.0
216.715317	41.0
230.052704	675.0
230.089905	246.0
230.104172	151.0
232.049973	80.0
232.05954	78.0
232.105255	15028.0
232.116959	78.0
232.126526	73.0
232.974396	61.0
232.993576	30.0
233.125443	30.0
233.137436	32.0
234.484711	32.0
240.075455	326.0
246.66153	94.0
255.011673	278.0
255.019196	104.0
258.085022	14720.005859
258.098389	87.0
258.105957	75.0
259.113708	50.0
259.779053	36.0
261.041229	67.0
264.994385	68.0
267.012909	74.0
325.146515	156.0
391.02951	37.0
410.060913	78.0
411.050629	55.0
429.052856	398.0
431.057251	393.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222050
PEPMASS=606.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osanetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)C1(c2ccccc2)CCN(CCCC2(c3cc(Cl)c(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1
INCHI=InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3
INCHIAUX=DZOJBGLFWINFBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222050
SCANS=10567
44.051014	97.894676
45.033009	75.311836
50.014782	51.311562
58.064484	84.033653
70.06514	358.054779
73.026405	14.230303
74.060547	125.743103
77.038246	1075.504761
82.06498	81.727341
84.081322	173.41423
87.043419	24.644693
89.05899	123.858826
91.053833	226.178604
94.064445	54.784382
95.049477	215.044754
95.06881	100.505066
96.079803	225.540024
103.053627	246.924759
104.991196	41.38324
105.002579	59.019341
105.022331	46.815636
105.033226	31045.845703
105.045181	723.363159
105.3302	59.898827
105.336189	39.984951
105.890175	19.589046
105.917801	23.782299
106.065086	35.353329
108.081924	25.578787
110.095879	23.907509
117.069252	97.363937
122.059494	104.273697
122.096855	73.676353
123.10466	55.550957
128.060898	52.481133
131.084869	665.340149
134.059967	345.347992
134.069763	94.863739
136.076874	86.336304
143.086121	49.557938
158.097244	23.717812
158.976624	108.194069
160.075226	63.020527
160.110992	46.915417
160.974686	108.628265
162.091293	2597.174561
162.104294	48.108299
163.128738	21.392593
172.111115	65.785339
174.127335	1158.420288
176.108276	221.580261
184.991913	83.579933
187.005341	77.25441
188.106018	117.449265
189.109863	84.923332
196.991867	59.063889
200.144196	473.640625
216.016388	21.953968
239.038361	17.336214
241.038055	337.099579
241.042679	51.521347
241.058105	19.25123
242.051666	48.453938
243.034363	66.371368
243.040085	127.730865
268.065491	1091.912231
268.082153	45.452923
270.063263	959.580688
270.081329	76.536118
272.059021	59.111244
346.093567	74.86261
374.103912	74.74791
375.113281	30.224594
376.105133	52.894547
385.116943	49.271572
403.133759	5403.76123
403.152252	120.83725
404.158417	31.698574
405.131592	4074.936279
405.174622	53.422523
406.12912	29.728806
533.211731	4435.459473
533.247803	75.275955
535.210022	2811.519287
536.222168	25.705498
607.272217	75.835823
608.275146	14.475389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222051
PEPMASS=444.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1356331-63-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1
INCHI=InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
INCHIAUX=AYBWWXMNUCPFMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222051
SCANS=10568
39.023308	188.060516
55.053791	3460.140625
56.049881	139.875595
65.038757	364.250977
66.03463	275.890228
67.041634	344.112854
67.054779	393.207733
68.049065	774.768921
69.056282	112.124405
69.069588	4110.865234
70.065201	209.715179
77.038231	255.713486
79.028412	330.564606
79.053848	737.56604
80.049568	2343.772705
81.069283	2200.496826
82.064667	1852.267822
83.085243	1571.038574
85.062866	124.202927
85.076477	293.55307
91.053772	1250.608276
93.04467	1659.796265
93.072823	139.238953
94.064346	1377.213867
95.071938	228.936111
95.085854	203.741348
96.080864	1135.020874
97.085457	123.158737
105.069298	4141.749512
106.052086	479.64624
107.060341	2500.092041
109.064468	1026.141846
109.074966	340.667603
112.111137	145.688995
115.053612	1718.61853
117.069176	1453.120728
118.064301	1993.827148
119.048111	224.155365
120.080719	406.011261
121.075836	5651.697754
128.049713	200.130875
129.068985	1438.644287
130.064804	3568.77124
131.072205	737.717529
135.091263	1077.119751
136.111343	130.592453
137.070404	108.486069
142.064636	679.445007
143.085068	308.765839
144.079224	1214.500488
145.087906	159.688995
146.096375	162.626801
150.125854	163.441879
156.080688	1778.530151
157.075897	570.26001
157.08992	245.901291
162.129364	145.662827
167.072922	248.952438
168.068863	219.694321
169.07695	626.542969
171.091522	930.259827
180.093155	481.207245
183.092987	643.971436
185.10585	453.207733
195.090225	418.09964
195.117035	490.32016
196.087173	1401.023926
196.133972	549.113098
197.106613	883.883606
198.11525	960.977112
199.123215	1691.729858
205.101364	297.13736
206.10907	1357.326294
207.103455	1129.984253
209.09436	565.03894
209.107666	237.315796
210.10289	468.214203
213.124649	268.297791
213.139496	433.073456
220.112762	371.306702
222.105286	229.41571
222.127792	820.036316
224.119156	1868.787964
232.111923	860.280396
233.11673	404.196472
238.136292	528.10614
249.140625	648.503174
250.143173	163.67099
254.130066	250.028915
261.13504	198.600616
273.140381	382.967072
274.147766	578.096252
288.149902	494.475098
289.153229	200.212784
289.170807	1479.604248
300.148712	1005.255188
301.170532	1274.682617
306.198395	102.919785
314.164398	3973.485352
315.173035	11473.837891
316.180939	17024.634766
324.204895	383.510925
327.197021	177.60878
328.182037	1742.91687
330.196655	809.448853
331.193176	120.078529
331.201752	137.112869
339.196045	621.429382
343.205536	193.716858
352.202515	675.602051
398.224518	203.202927
398.258789	1695.61792
408.229309	252.971832
408.243774	3029.231934
426.254364	9278.891602
442.248108	144.610474
444.264771	238329.3125
444.290436	19496.076172
444.890869	760.033936
445.892029	146.654999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222052
PEPMASS=360.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vebufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCN(C)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H22FN3O3/c1-11-3-4-12-16-13(18(24)14(19(25)26)10-23(11)16)9-15(20)17(12)22-7-5-21(2)6-8-22/h9-11H,3-8H2,1-2H3,(H,25,26)
INCHIAUX=JATLJHBAMQKRDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222052
SCANS=10569
42.033749	216.034241
57.056911	530.691284
70.064468	769.208191
70.069794	26.722948
72.079727	124.564606
84.079689	657.237305
217.042313	133.503967
286.095886	261.036987
342.16214	7356.143066
360.17218	785.229736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222054
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quetiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1
INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222054
SCANS=10571
37.007401	63.451035
39.022774	129.60611
41.038158	176.707382
42.033962	220.017334
44.049385	54.200268
45.033413	1568.504761
45.037045	59.066051
54.034119	145.999863
68.04969	358.848572
69.068825	104.76709
70.064842	2679.588867
70.074928	19.533934
72.079636	49.982029
82.063156	110.485962
84.06974	56.946251
84.081093	101.957588
88.075607	292.032196
89.061554	220.584244
94.064613	137.050323
96.081039	880.928223
98.095543	51.17672
104.047401	41.062866
111.09198	47.717815
114.090652	119.6418
118.064026	162.035492
119.072723	220.179199
132.1017	604.338501
139.054504	472.515656
158.11734	2839.047852
159.112961	320.162964
173.128937	134.489594
177.055725	253.585114
178.065308	456.232239
178.080582	51.810772
180.081558	68.198174
183.026657	1060.64502
183.037598	87.253838
183.049301	43.697227
185.022736	23.14958
192.07016	84.403221
194.086258	48.121002
194.097198	100.07592
195.094452	70.75515
196.074554	81.526207
201.032837	58.020466
204.076736	33.959846
209.030426	683.638733
209.044479	41.502861
210.037155	6840.407715
210.054779	37.848866
210.06955	14.963401
211.032455	407.197174
212.053619	140.67926
212.168381	13.972679
219.089935	194.910629
220.099304	103.003853
221.095657	52.292671
221.107422	11061.526367
221.118561	113.73217
221.173248	28.602602
226.069458	45.805691
227.063568	108.606606
236.052658	43.819504
238.058136	54.970123
245.104279	74.16909
247.046997	51.140549
247.122925	2299.196533
251.064285	90.972015
252.063751	52.216362
252.917923	47.684868
253.001114	51.706821
253.028458	28.747475
253.056183	64.651245
253.068726	15.450802
253.079544	44515.882812
253.098526	248.970474
254.044464	17.400675
254.113831	35.858345
254.327972	18.620922
254.405807	10.79189
254.470215	18.764647
255.074692	952.623169
278.93161	11.248793
279.095276	11345.108398
279.114319	145.253296
279.137482	33.273891
280.086945	38.491119
280.120483	18.840912
280.426117	27.536366
281.092438	277.189941
384.174835	3377.584961
385.163544	56.55685
385.171814	44.555096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222055
PEPMASS=519.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK256066 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1
INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222055
SCANS=10572
151.99295	95.0
278.110168	69.0
290.101776	60.0
290.109802	158.0
323.110626	45.0
341.570892	25.0
365.129028	258.32431
366.668396	25.0
367.791016	32.0
380.118561	87.0
397.240631	11.0
414.714264	90.0
416.081116	79.0
429.094055	886.899719
429.245026	13.0
443.070038	57.0
445.102203	79.0
457.086548	1712.018188
457.114166	77.0
458.286835	37.0
459.151337	72.0
459.780884	39.0
472.090332	59.0
474.646332	80.0
475.095917	158.0
475.111481	87.0
476.166779	85.0
476.742737	17.0
487.11377	101.0
500.821259	34.0
501.739044	30.0
501.921997	35.0
502.083862	85.0
502.142914	4599.258301
502.167328	129.0
502.200012	92.0
502.245758	12.0
503.11554	106.0
504.158569	78.0
504.500946	38.0
504.702057	58.0
505.238495	29.0
507.567627	28.0
514.829407	55.0
519.17041	558.0
519.193359	25.0
520.163635	74.0
815.0224	89.0
815.0448	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222056
PEPMASS=322.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Comeib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O
INCHI=InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
INCHIAUX=YZIWCURGXWGKPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222056
SCANS=10573
39.022392	706.407104
39.026295	116.79985
41.038639	1253.069336
44.05019	183.800232
69.03331	6602.681641
77.038788	103.520996
120.044952	90.59478
144.044174	200.000381
211.061462	821.376282
213.077271	329.073792
224.092148	153.737045
225.079285	645.567749
254.10408	4366.205566
323.13504	123.647369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222057
PEPMASS=398.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222057
SCANS=10574
51.022118	60.665966
65.038338	507.452271
67.053932	100.270378
78.033928	349.970734
80.049118	3725.509766
80.060654	28.517572
92.049133	3948.404053
92.062195	36.907303
93.044472	184.418732
93.065666	32.839054
94.05307	64.495445
94.066322	61.104115
96.043663	130.52211
105.043953	1012.519226
106.028397	646.608032
106.064735	209.155457
107.059601	488.648621
108.045105	215.934967
108.067581	2103.300537
108.074883	12.12167
108.193466	21.985392
109.064911	46.026283
117.045258	44.437222
119.06105	68.281273
119.072868	14.980705
121.039131	521.709961
121.050117	47.932613
122.023247	62.586613
122.04705	35.289074
123.078377	25.346502
124.040443	190.096558
130.06369	71.390579
131.058029	38.661892
133.039368	785.913269
133.051407	13.990267
140.049561	37.086098
145.03688	34.833549
157.076965	465.273438
159.050842	60.859589
160.11171	679.827637
160.1259	30.737309
167.059692	645.947449
168.086594	28.170441
182.07225	52.566566
183.052078	85.839195
183.078644	551.476624
184.061584	88.126389
184.086487	1793.880249
185.070587	229.975937
185.081421	29.279362
186.102921	41.078629
194.07048	96.096519
195.053589	155.050262
211.0755	220.470963
212.081635	21004.996094
212.100586	146.547363
213.965393	22.769257
285.111847	36.0369
299.129791	50.730038
306.148926	19.439745
317.140747	52.662575
353.178406	104.109818
371.186615	927.252319
380.180206	25.494215
380.18927	136.150955
398.1987	6816.648438
398.221527	42.031315
399.226013	42.930561
400.201599	45.278057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222058
PEPMASS=431.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222058
SCANS=10575
43.018112	113.891098
44.049301	197.051956
145.075912	1910.639893
190.099792	83.984055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222059
PEPMASS=453.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222059
SCANS=10576
58.064701	8909.349609
99.09198	1200.828979
267.079865	2701.999756
453.118622	886.553406
453.135071	159.341965
454.131012	16.813984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222060
PEPMASS=330.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carburazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)
INCHIAUX=HFFJORVBQWPILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222060
SCANS=10577
56.012863	2819.645264
65.03817	304.771271
73.038803	276.215942
77.038254	76.413559
91.053848	7551.762207
91.061035	107.233032
97.038628	244.252136
103.053917	81.069817
117.056763	5651.996582
125.015167	547.664673
152.025894	1646.582397
154.022034	130.533081
164.026642	77.444931
177.070496	159.231339
178.077728	1076.737427
180.021942	610.605835
180.096466	70.640251
193.088928	212.43631
194.09697	763.010864
195.096786	195.46785
204.081894	63.914673
205.087341	698.893127
207.104431	670.325439
212.037643	328.084076
217.089157	664.520447
225.045944	76.397987
228.056	586.023254
230.072815	5073.461914
234.116882	68.727707
235.098343	468.832672
240.058182	1420.723999
242.073029	1228.745117
251.049728	165.380753
252.05687	282.780548
269.08371	329.100647
270.06665	705.112793
285.077271	154.034393
295.065308	160.008011
313.073853	918.508484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222063
PEPMASS=501.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LCL161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)
INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222063
SCANS=10580
42.033607	123.719894
43.041332	77.592972
43.054173	65.64183
44.046772	47.293964
46.027493	64.677773
56.049229	160.211929
58.028744	37.677193
58.050861	87.970749
58.064846	25552.425781
58.073612	207.161972
58.493492	10.421206
58.502239	23.398624
58.626217	18.506172
58.656879	22.684969
58.716572	20.169092
59.061977	83.463493
67.054832	43.491665
68.049507	155.062363
70.064804	22988.810547
70.074562	169.635956
70.077049	68.092224
70.733955	12.96009
70.889679	13.609335
71.06131	37.779366
95.08506	2290.797852
111.984711	7738.26709
111.991287	119.254051
111.996773	23.865961
112.111786	9055.015625
112.119972	52.038887
112.126671	46.281956
112.752686	13.077249
113.200676	20.297163
113.980591	143.327805
129.991531	40.963013
129.996475	249.564804
140.106842	1217.653442
197.153549	15.815424
197.164825	3762.245117
197.174072	25.482336
197.180679	51.162563
207.977524	19.964338
208.022522	6659.270508
208.031967	48.347332
208.043503	89.028954
209.016663	35.366947
210.018661	139.360977
225.160065	208.01474
260.053406	90.389343
277.081177	2996.303955
278.074768	88.1642
416.181152	621.0354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222064
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=McN5691 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1
INCHI=InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3
INCHIAUX=HQDXNTRZJRNPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222064
SCANS=10581
43.01778	67.31926
44.048977	294.744385
47.089283	87.62484
57.033421	116.423477
58.0667	219.539597
65.037819	310.532867
68.02655	76.426956
70.064354	84.464264
72.080368	703.891846
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78.044609	162.564377
79.054054	2770.001465
84.079933	104.690247
90.046967	134.294952
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91.061844	124.69397
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103.053726	3307.919189
105.032501	132.054733
105.069595	13781.378906
106.042244	150.974594
107.049232	1060.26709
107.085335	309.679749
109.065018	428.703308
115.053993	2072.775635
115.677116	59.327587
117.069603	3580.518066
117.07943	91.92421
118.040848	1317.768188
118.06665	68.236229
119.08606	84.617676
120.057007	998.744019
121.064667	12017.109375
121.07663	177.058563
122.082321	57.509708
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127.05368	812.917969
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133.064392	4925.742188
133.075439	179.765121
134.072449	5557.165527
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141.069977	529.149536
144.05719	2284.362793
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153.06842	305.597748
153.085052	83.224525
153.091385	600.498901
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161.096313	607.020325
164.716537	65.754669
164.971802	69.312744
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185.096024	1253.702271
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191.085052	1196.537598
194.076248	56.785992
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196.13324	2173.047607
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208.08815	1007.417908
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215.083389	232.235886
216.093597	632.441345
217.100021	844.225586
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221.096146	8552.495117
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222.105835	222.326736
222.14946	570.411743
230.106552	71.810593
231.117264	570.278137
232.123795	873.943542
233.096573	1121.78772
234.104202	4436.328125
236.108231	107.968811
246.102402	191.879684
247.114014	333.123169
248.119446	7452.907715
251.131134	303.389587
260.119263	151.310913
262.125854	95.482788
262.132782	291.749634
263.143372	3752.277344
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276.141479	98.316956
282.12674	54.977501
290.15686	122.522133
291.15152	119.794456
291.164764	305.099213
292.166351	77.280807
294.184998	240.58519
304.169128	121.966469
306.185974	8478.071289
306.201233	67.975029
320.202789	68.888687
354.162689	91.184303
416.223114	90.007767
443.243927	87.030136
458.27002	5039.98584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222065
PEPMASS=430.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adaprolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(CC(=O)OCCC23CC4CC(CC(C4)C2)C3)cc1
INCHI=InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3
INCHIAUX=IPGLIOFIFLXLKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222065
SCANS=10582
39.022873	111.092072
41.03894	475.627228
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430.296509	100426.609375
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431.659088	95.984276
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431.92868	24.915791
432.050171	28.034353
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432.425385	60.248978
432.476776	40.418648
432.654602	43.150883
434.681122	11.429466
435.521942	15.442793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222066
PEPMASS=469.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
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INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222066
SCANS=10583
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146.060364	298.959503
147.102951	115.928787
147.11644	72955.71875
147.1315	621.041199
148.075623	131.365845
155.084076	119.367867
158.026245	273.042877
159.11676	384.483978
162.127869	2290.699219
165.054153	60185.394531
165.069168	394.299042
167.085403	182.985825
169.005493	924.375671
169.076904	159.607834
169.101318	92.821129
170.09407	95.636177
171.022552	541.439941
178.078522	112.989876
179.084366	358.427795
180.088165	155.611877
181.074799	162.152557
181.1008	227.68512
183.069794	107.089439
186.092178	282.709412
187.095474	66.632133
192.06575	3070.821533
195.080582	244.119812
196.076416	145.453262
196.088516	80.355721
197.095047	1088.591675
201.126099	107.097534
203.070831	377.416809
209.096466	627.976074
223.146667	76.813026
224.107101	954.974121
226.158646	644.691223
234.055939	115.014175
240.06282	90.55484
244.095062	190.42659
251.139877	81.987854
252.14801	119.80088
253.016663	78.361794
253.156631	355.193695
261.069916	252.823151
265.159149	161.920685
266.155396	107.188995
267.163422	136.564972
268.168854	379.289368
270.113892	1044.200073
275.048279	648.28009
277.062592	214.98143
280.169373	2142.376953
289.064209	476.844269
289.072327	88.17025
303.116394	1313.445435
308.056305	94.008102
317.121063	189.693222
321.054138	4336.85498
326.175201	33984.03125
326.194885	69.922714
328.176239	220.47551
335.069305	7475.539062
337.06485	94.004051
355.109467	78.61998
359.202576	177.195068
360.21109	90.451233
367.111938	2613.077148
411.174408	789.615906
413.11734	5358.324219
413.150574	77.542694
423.175262	4909.28125
469.15799	252.172455
469.180054	26721.166016
469.209656	93.987854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222068
PEPMASS=577.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222068
SCANS=10585
107.083748	62.909763
113.061958	37.721035
125.004028	36.828407
155.016205	122.534706
229.073303	33.452999
352.127533	41.615849
394.175385	167.801987
520.157288	80.107346
520.177673	564.479736
520.198303	46.316898
520.205872	67.454094
534.163208	39.38118
534.182495	731.279968
549.193176	2688.271484
549.236633	29.411953
577.204285	96.12838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222069
PEPMASS=555.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222069
SCANS=10586
42.033192	142.183502
44.978645	130.508682
53.038113	409.342133
55.017414	682.55603
55.054405	98.232361
56.049099	420.988373
58.995647	105.856789
65.039551	225.288361
67.053665	329.185791
69.068665	109.751526
77.0382	271.383484
82.06488	246.789398
83.050797	105.575409
84.080528	774.008362
85.039047	165.465576
91.053726	203.5242
93.069473	764.524658
95.072823	395.227661
95.085571	628.121765
96.043282	225.400253
96.079926	116.515106
97.0103	2479.240723
99.00618	149.883255
106.063927	141.340851
108.081238	171.784958
109.075272	180.980194
110.005653	888.80658
110.081787	211.099594
110.096153	2195.570068
110.988518	132.546371
119.048546	88.583138
120.080223	102.730034
121.063408	214.917023
122.004997	130.151215
123.05526	80.242561
125.005508	76312.007812
125.018288	1503.832642
125.329781	121.996666
127.000969	3281.990234
127.020699	714.615417
128.005035	99.582161
136.0755	626.290894
137.071121	608.585693
138.000656	6182.465332
138.010223	149.033478
138.078552	2258.456055
138.091248	3245.690918
139.995865	380.740082
149.070328	286.761871
151.121826	219.605438
155.015991	90579.992188
155.03064	991.700623
157.011826	4040.871582
164.094666	104.368752
165.068314	139.487839
165.102646	135.207413
170.026917	139.131424
177.102707	375.408508
178.063583	113.714424
178.109833	107.885612
179.117844	17684.189453
179.129807	102.750824
180.081314	402.072083
192.080765	316.795471
193.086716	96.769371
193.133469	1068.918213
195.090683	327.082489
196.093124	137.907135
206.080978	87.091064
207.092117	987.2901
230.097168	86.107285
233.107452	155.913849
286.043243	165.768158
287.052887	776.467163
287.152252	88.832214
299.047638	197.777222
299.05423	340.792267
300.043182	126.364143
300.048828	143.367371
300.058533	633.107239
301.048187	140.526337
301.068665	371.164948
312.044342	306.922089
313.05249	181.55098
313.05719	114.138718
314.129395	87.513245
316.066162	501.726929
317.059509	147.034882
317.074341	5019.166504
317.166351	85.411385
329.074677	1844.038452
329.137726	293.013397
330.14624	495.12439
343.155975	240.359756
343.170715	102.082489
343.179565	401.385071
344.160034	95.725937
344.179688	128.550095
344.188232	312.511383
349.089661	139.211136
349.100952	2709.561035
351.095093	129.051666
356.177216	360.426788
357.182739	401.397461
358.191925	4153.041504
371.185181	102.903877
372.186157	100.240929
372.208008	136.806488
373.203125	390.056061
374.208618	225.694641
385.202179	874.82428
387.221832	127.339317
424.123444	139.575134
433.201843	359.590851
434.206421	197.120956
438.134888	103.72065
452.18045	114.007027
466.169769	561.798218
467.191742	116.854004
478.158264	313.351013
479.160278	101.239357
483.174561	112.751228
495.169159	325.497711
495.185577	2888.030273
527.20697	230.166031
527.212402	370.530273
528.214478	192.152466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222070
PEPMASS=475.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222070
SCANS=10587
38.015858	158.0
39.022774	447.0
41.038395	257.0
43.017639	5781.041992
44.858646	166.0
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55.017895	356.0
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67.053802	6553.0
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81.069313	7665.825684
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83.085106	45716.0
83.095085	558.547974
91.053574	2741.453125
93.056946	184.0
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95.048874	238.0
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105.069427	180.0
106.066856	395.8125
106.072678	306.088959
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143.084076	1760.0
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225.106415	174.0
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250.16069	239.0
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269.163818	175.0
270.149841	1941.02478
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279.187347	1145.0
280.169067	690.0
281.200989	1163.396606
282.182465	354.0
283.179749	177.0
285.155518	246.526321
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286.156677	173.0
286.198669	219.0
295.182465	309.0
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297.170715	278.0
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297.217377	3049.894043
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342.218048	3501.0
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368.195374	921.122375
368.210938	260.0
457.25824	402.907867
1287.739014	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222071
PEPMASS=497.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222071
SCANS=10588
197.103668	552.685059
364.1987	1537.564697
391.180115	227.164917
497.25293	935.905518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222072
PEPMASS=348.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=142344-87-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1c(N)n(C2OC(CNCc3ccccc3)C(O)C2O)cn1
INCHI=InChI=1S/C16H21N5O4/c17-14-11(15(18)24)20-8-21(14)16-13(23)12(22)10(25-16)7-19-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,19,22-23H,6-7,17H2,(H2,18,24)
INCHIAUX=LECUGLHMNZTZQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222072
SCANS=10589
43.018272	117.834297
49.813744	13.400972
55.028732	75.158218
65.039078	159.902023
84.056664	83.050232
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138.06572	67.127266
166.060501	227.256042
204.103088	143.502808
222.112122	1186.795288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222073
PEPMASS=327.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Ajmaline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
INCHIAUX=CJDRUOGAGYHKKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222073
SCANS=10590
55.054638	217.478836
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120.080391	964.70459
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160.076202	316.303772
160.113098	162.174362
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196.111862	757.37677
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205.088028	244.872131
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208.112427	561.070801
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225.149872	186.212418
226.12352	279.966705
226.156723	89.504417
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228.136185	84.469284
235.124222	224.617279
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238.159668	390.089844
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245.1203	80.084023
252.170715	89.255821
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261.138153	95.477303
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291.185944	539.325806
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309.19632	1189.616089
310.177948	357.817291
327.185852	297.658997
327.207367	66361.828125
327.229523	703.89093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222074
PEPMASS=358.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
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INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222074
SCANS=10591
29.746567	48.259037
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42.034084	166.732208
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58.512997	22.624662
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80.6576	11.818224
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133.064911	1333.081055
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136.035339	76.221291
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136.076691	69.754486
136.088181	258.167908
136.114868	34.459301
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136.217529	10.164001
242.141556	249.893555
287.123169	126.295265
330.089478	31.488798
358.005035	31.598326
358.121582	13754.257812
358.141479	68.059769
359.31073	26.769695
361.868591	25.331932
363.015045	17.097132
962.43634	13.856263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222075
PEPMASS=371.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artilide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
INCHI=InChI=1S/C19H34N2O3S/c1-4-6-14-21(15-7-5-2)16-8-9-19(22)17-10-12-18(13-11-17)20-25(3,23)24/h10-13,19-20,22H,4-9,14-16H2,1-3H3
INCHIAUX=UAARDOOBGJGDJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222075
SCANS=10592
21.338648	17.210463
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148.111542	301.901917
154.158768	787.331238
155.060547	1878.387207
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162.0923	118.872253
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175.122406	133.026871
184.042374	216.480499
189.139633	254.821747
198.058807	253.746979
202.1633	21.891577
203.155441	99.398376
218.179367	64.801575
224.073593	4340.260742
224.086227	92.795372
224.101791	19.980602
231.185608	3367.963867
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249.197403	144.390213
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269.13327	339.291809
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292.249664	127.897026
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297.16217	1043.015259
311.178864	1135.231567
353.092499	37.222004
353.226013	17942.658203
353.248749	148.862045
354.215942	47.176582
354.24292	53.255051
371.235748	741.057739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222076
PEPMASS=284.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Drobuline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)CC(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H25NO/c1-15(2)20-14-18(21)13-19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18-21H,13-14H2,1-2H3
INCHIAUX=DAIZVBCVNQSHLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222076
SCANS=10593
28.618248	11.0
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1149.40979	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222077
PEPMASS=451.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Seclidemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1)c1c(O)ccc(Cl)c1
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INCHIAUX=MVSQDUZRRVBYLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222077
SCANS=10594
42.033943	161.867599
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451.120697	3306.123047
453.116516	800.937195
453.135834	915.785767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222078
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4027559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN)Cc1ccc(OCc2c(C)oc(-c3ccccc3)n2)cc1
INCHI=InChI=1S/C22H26N2O3/c1-3-25-20(14-23)13-17-9-11-19(12-10-17)26-15-21-16(2)27-22(24-21)18-7-5-4-6-8-18/h4-12,20H,3,13-15,23H2,1-2H3
INCHIAUX=RVDKWRMPVLGQBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222078
SCANS=10595
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856.071838	11.0
919.728271	11.0
941.557129	20.0
943.524475	11.0
967.057922	11.0
1194.203979	20.0
1197.419189	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222079
PEPMASS=429.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-705498 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1Br)NC1CCN(c2ncc(C(F)(F)F)cc2)C1
INCHI=InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)
INCHIAUX=JYILLRHXRVTRSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222079
SCANS=10596
41.038635	111.803978
53.039112	341.487457
58.064865	142.252319
65.039307	52.10141
68.050018	252.772415
70.065811	439.239532
80.94809	38.595764
91.042503	158.071167
93.057144	609.154724
94.934586	28.0261
96.045868	47.969635
119.036766	570.690674
119.048904	42.616608
145.075027	108.495766
146.021439	1953.645142
146.035477	33.974823
146.090073	73.078697
146.994751	14.684507
154.047882	43.919983
163.045975	199.978134
164.030853	630.861877
167.043182	47.365665
169.959946	741.251343
171.958267	255.679688
171.975815	1997.145264
172.039154	55.973537
172.322952	11.54559
173.032425	670.360657
173.973557	576.084351
175.04776	1265.942383
175.06839	85.686615
186.049667	61.134666
186.055054	33.110943
187.048004	1317.656738
190.093582	15.229465
195.071945	127.917999
197.953827	434.858582
199.95401	185.205627
200.048508	52.38377
200.055588	734.213989
204.074539	557.324402
212.100601	89.065048
213.058807	65.465714
213.064911	399.517792
215.079178	11768.458008
215.089386	77.859207
215.099777	112.428154
215.223434	29.652647
215.276825	11.120134
216.230789	14.745983
216.773468	17.557804
224.009827	38.587036
230.054062	150.774429
230.091736	217.719482
232.105728	11557.632812
232.125229	22.668798
232.310822	17.135754
232.320969	13.084051
232.590576	27.493084
232.897278	11.577652
234.639069	18.985531
240.07515	56.962822
241.074036	56.405804
250.801147	27.11533
258.074768	89.432167
258.085083	11917.797852
258.102692	74.17292
260.083527	53.111893
361.01062	44.332184
388.041656	25.668968
389.042664	94.777802
391.035126	54.963455
429.05249	284.388489
431.051331	241.327484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222080
PEPMASS=606.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osanetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)C1(c2ccccc2)CCN(CCCC2(c3cc(Cl)c(Cl)cc3)CCCN(C(=O)c3ccccc3)C2)CC1
INCHI=InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3
INCHIAUX=DZOJBGLFWINFBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222080
SCANS=10597
44.049782	97.116997
51.023579	29.57914
56.050453	67.411369
58.068375	15.610473
62.482327	31.717783
70.065117	334.082153
73.911018	28.570971
74.059731	125.722504
75.426445	22.571497
77.038391	909.412109
77.047844	18.904465
77.901932	25.69952
82.065628	92.624733
84.080177	138.841507
91.054237	89.610893
94.066742	53.792973
95.049248	159.147156
96.080399	107.453064
97.093765	15.18416
97.16732	17.584698
98.095413	57.225136
103.057533	81.066124
104.820335	20.70232
104.99649	50.974571
105.033607	16335.304688
105.039436	15.712351
105.045097	355.60144
105.330132	30.171221
105.336296	15.110022
105.59565	29.749029
105.720566	14.088465
105.853401	14.669523
106.043541	14.59652
107.122147	12.615322
109.087929	12.972173
110.058655	14.238699
116.06221	26.261452
117.070511	33.462345
122.061523	107.451874
123.103973	53.090366
129.069366	59.317673
131.085831	257.767731
133.06366	46.880928
134.060181	126.136314
143.085632	103.21244
148.077789	21.379644
158.975769	130.370132
159.100388	26.05439
160.975739	98.704582
161.115051	28.038145
162.091202	1785.972168
162.101059	26.300697
162.111847	44.46677
162.267303	10.901877
165.216187	16.894821
172.11261	53.840477
174.127487	728.76123
174.135162	12.456737
176.107193	150.989838
182.975449	17.086285
188.106735	90.271072
190.118683	26.785191
195.065552	22.310442
196.992523	69.200363
200.1436	234.512283
201.003235	25.081182
202.158752	130.03067
207.062592	18.761457
213.025375	11.30738
215.021667	32.431671
231.031464	10.320918
240.036072	30.997131
241.035477	34.204433
241.041931	188.274994
242.034271	51.89624
244.061234	10.763227
245.0392	24.174517
268.065826	922.896484
269.060547	26.236862
270.062103	645.468872
270.082977	17.537981
272.056366	28.488356
284.07843	26.318161
344.091766	23.41629
360.093079	26.953079
362.089264	18.170263
372.089874	27.967489
374.086945	27.607059
374.107422	130.643707
379.698517	16.044397
403.097687	23.720304
403.134399	4686.683594
403.149414	12.24189
403.160889	48.481361
403.186523	37.545475
404.120056	36.328037
405.131805	3310.133789
405.147308	63.101467
405.154022	66.340317
405.72937	17.506788
408.211456	14.70257
410.929596	11.121737
435.273224	24.2507
484.611053	16.419195
532.919678	12.462162
533.212463	3374.949219
534.196228	19.019112
535.011475	14.184305
535.209229	2153.246826
535.284119	28.125208
537.205078	126.735031
606.266174	38.769283
606.274902	35.259506
607.268127	20.776585
707.8255	10.81144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222081
PEPMASS=444.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1356331-63-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(CCCCCCC(=O)O)CCC3)cc1
INCHI=InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
INCHIAUX=AYBWWXMNUCPFMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222081
SCANS=10598
39.022282	170.272461
41.038799	492.86087
43.018963	272.945038
45.033989	284.496307
53.03833	215.339081
54.034454	174.739105
55.017925	947.597351
55.054493	2662.472168
56.049553	129.460861
67.054749	492.078186
68.048866	641.266663
69.069611	1825.588989
69.075783	221.188492
71.049484	130.156464
77.039642	152.655045
79.029007	526.31897
79.053421	349.492706
80.049515	1986.960693
81.046661	179.197113
81.069946	1378.310303
83.085716	1507.623169
85.064995	146.313019
87.080627	266.881073
91.0541	497.350739
92.049706	184.875381
92.057716	128.10434
93.045006	1032.247559
93.069527	141.553635
94.063988	574.768372
95.059601	611.811584
96.080513	412.142059
97.075928	274.675415
105.069695	3412.123779
106.051773	209.397171
107.060181	1383.219849
109.065536	889.492737
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115.054153	1424.432129
116.049667	136.617416
117.069969	668.031921
118.064781	2135.153809
119.049362	314.086243
119.060463	238.50058
121.076065	4622.569336
121.089737	153.628983
122.096626	251.153717
123.080429	175.87822
125.070015	193.260895
129.069901	740.962585
130.065567	2950.437744
131.084305	144.936218
135.091003	895.468811
142.065201	364.336334
142.076813	129.704315
143.073242	198.200058
143.084625	146.457916
144.081619	408.434906
147.091476	153.298523
148.112823	138.362305
150.128647	215.202637
151.122055	132.324677
154.067169	155.150772
156.080124	958.303711
157.076248	298.063782
162.127319	196.066711
167.073242	177.968155
169.075348	424.017517
170.097382	391.124634
171.088654	398.087189
172.111496	225.321838
175.12117	194.765167
180.094193	314.114288
183.092117	290.576935
185.108444	266.830566
192.093231	650.136902
195.116913	457.304382
196.087738	802.913452
197.105774	660.081726
199.123474	411.52536
200.126816	126.686981
205.101547	258.301544
206.108368	855.672668
207.103897	519.090027
209.093643	162.101501
213.137283	251.281174
217.089096	252.927505
220.110123	256.52179
221.118851	175.799072
224.118149	1093.158203
232.112122	362.026245
238.132095	213.156555
239.141052	169.843445
241.120132	184.026154
249.136414	550.052917
252.143021	175.075348
254.127457	238.286957
261.138611	206.046341
274.144196	339.55365
287.142517	145.889877
288.150818	283.779694
289.152374	132.353577
289.170746	691.949341
300.146515	372.533356
301.15509	232.196579
301.169739	625.266846
302.166168	229.249237
314.166687	1619.159546
315.173065	4749.817383
316.180298	7922.964844
316.192627	301.2771
328.178864	729.64917
339.193024	323.991272
352.201141	315.031738
398.259979	884.31604
408.243805	1924.37207
416.237335	223.400436
426.254395	3981.509033
443.239105	159.655045
444.264587	106715.078125
444.29007	2625.04248
444.889893	133.761597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222082
PEPMASS=384.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quetiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1
INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222082
SCANS=10599
28.368338	10.477009
48.534653	10.477009
241.957611	11.0
253.079453	438.787262
894.112061	11.045982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222083
PEPMASS=406.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quetiapine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc23)CC1
INCHI=InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
INCHIAUX=URKOMYMAXPYINW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222083
SCANS=10600
115.824287	10.529413
183.029007	39.533447
210.036606	85.450951
221.109299	50.679901
247.123993	55.870804
253.078629	152.982864
406.155792	248.846298
1232.587158	11.097589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222084
PEPMASS=541.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK256066 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1
INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222084
SCANS=10601
122.032364	36.054279
458.086884	22.696766
476.100006	29.490393
524.122742	17.696442
541.149902	68.804291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222085
PEPMASS=519.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK256066 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(Nc2c3cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc(C)c3ncc2C(N)=O)c1
INCHI=InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
INCHIAUX=JFHROPTYMMSOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222085
SCANS=10602
72.045074	242.905746
151.994308	25.92708
247.082336	76.087433
278.103241	73.983543
289.093628	58.014793
289.101624	42.402218
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290.119965	64.483032
306.101624	38.544117
322.112762	128.100479
335.116425	60.055573
349.097504	136.801682
364.117035	89.295563
365.12793	1277.922119
366.12027	71.158516
367.341003	11.672688
380.113403	38.015091
381.122986	103.666107
401.095551	44.856178
411.080048	32.256985
416.082336	357.908447
418.084198	17.337206
429.090881	1840.62854
431.081909	41.574249
438.182281	46.231724
442.067383	46.220219
457.049072	33.088379
457.065979	111.983894
457.085541	5220.563965
457.114532	38.112938
458.515472	11.099364
459.07785	42.2771
459.085754	127.919342
475.096191	1132.717529
475.12027	56.202854
476.158325	92.262802
486.111786	89.267525
502.123413	172.668686
502.143188	18949.871094
502.1651	45.162338
502.172089	117.421486
503.542236	16.759304
504.132355	164.83371
504.150879	181.799591
504.58963	15.98656
504.691925	11.079284
506.736938	18.031481
507.630402	17.760778
519.169861	1615.814697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222086
PEPMASS=322.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Comeib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1Cc2c(-c3noc(C4CC4)n3)ncn2-c2ccccc2C1=O
INCHI=InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
INCHIAUX=YZIWCURGXWGKPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222086
SCANS=10603
21.269184	14.22415
35.999702	72.864128
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69.033707	10727.642578
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116.048615	114.077095
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143.060928	92.69075
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155.061676	146.184998
156.055084	41.063145
157.040878	88.87104
157.076309	112.740356
168.057236	78.357819
170.081085	29.463196
171.055374	792.642578
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184.049744	19.116201
184.086594	110.796104
186.06488	159.585709
196.042938	28.8829
196.049866	568.622192
197.058212	89.841759
197.083191	15.199376
198.065125	199.678314
200.082153	58.099125
211.054596	32.504055
211.062012	2908.838135
211.079071	11.286725
213.070267	12.762865
213.07814	558.799377
222.059906	18.651632
223.060669	89.992706
225.077545	1568.036133
225.092255	117.493286
226.108246	88.620689
227.635056	12.324606
237.077072	104.844521
254.044098	16.022406
254.084106	19.508232
254.103851	12323.990234
254.111984	42.139389
254.121109	109.677277
255.097183	64.307648
259.057678	10.970588
280.093323	66.700989
322.129303	573.222412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222087
PEPMASS=398.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc(NC(=O)c3c(NCc4ccncc4)nccc3)cc2)CCCC1
INCHI=InChI=1S/C24H23N5O/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30)
INCHIAUX=WPEWQEMJFLWMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222087
SCANS=10604
51.024071	49.394917
65.038643	424.948425
78.033058	213.865677
79.043098	62.200821
80.049538	3088.072754
80.057907	70.417679
88.290108	25.991535
92.033546	14.657695
92.049438	3232.738281
92.110466	10.248022
93.046616	54.682472
93.051941	31.641644
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94.061562	97.843491
96.04512	47.299171
104.050735	29.553978
105.044601	534.112183
106.028008	445.040405
106.065102	204.123688
107.051056	29.319592
107.05983	355.112427
107.070404	23.26894
108.044647	218.544846
108.068123	1364.283936
108.597504	18.084778
121.039185	301.004639
124.038696	119.344795
133.039795	647.796692
140.050293	50.78569
143.060287	45.475185
156.068405	121.037773
157.076309	366.870209
159.054001	28.155609
160.111862	565.272278
167.057022	177.415726
167.061478	132.075897
168.069992	139.357758
169.077164	140.52916
183.05513	21.155317
183.077957	377.022186
183.082291	66.805008
184.061996	166.937866
184.087326	1151.009399
195.05188	60.830704
195.057831	65.034286
196.063416	131.814148
211.073959	111.776627
212.081879	14868.473633
212.0923	48.044792
212.099625	97.311554
212.270325	18.022085
213.064651	10.27896
214.082764	81.84333
353.172729	46.07304
371.1875	820.759155
380.192719	111.019676
398.197784	4825.334961
398.227875	25.602362
399.183624	26.162281
399.219482	45.945889
400.209778	31.3974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222088
PEPMASS=431.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222088
SCANS=10605
44.049957	4220.891113
44.05637	92.976242
115.034889	961.196594
116.049385	105.328926
117.056999	235.431824
131.049377	103.489662
131.05777	268.987518
133.075806	166.044968
134.076294	67.809448
141.048721	166.484894
142.047119	46.925713
143.030441	727.030823
144.046387	136.554688
145.057159	45.385357
145.065857	173.492569
145.075958	36707.457031
145.089111	317.976837
145.1642	13.547773
145.840866	16.867363
145.933884	11.376171
146.059631	57.628197
146.268372	25.15106
146.408524	13.003187
168.061798	604.227539
172.087936	101.708313
173.071243	885.275391
190.09819	1622.249878
214.067535	1187.62146
261.132172	51.002754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222089
PEPMASS=453.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-433796 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)N=Cc2ccccc21
INCHI=InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)
INCHIAUX=HXEHCCYOTHDPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222089
SCANS=10606
33.364754	24.440594
45.057411	56.206688
51.173229	31.299168
54.046509	41.798008
56.049644	403.594513
57.335751	42.043312
58.056313	44.979889
58.065285	5187.186035
58.188877	23.395361
82.052559	47.873539
97.076172	891.626221
98.998154	53.813274
99.091576	845.805908
100.999153	52.614815
126.99437	96.414642
168.02121	422.717072
170.020157	155.880966
170.029221	20.38607
240.091873	100.176476
267.079315	1428.161865
267.089691	92.548225
283.114349	68.282089
410.104919	16.564758
451.12088	299.20813
452.111084	15.587077
453.117493	900.682983
453.135254	1419.196655
453.17453	18.041357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222090
PEPMASS=330.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carburazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN(C(N)=O)C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)
INCHIAUX=HFFJORVBQWPILU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222090
SCANS=10607
50.545765	23.725512
56.013611	1428.736328
65.038727	127.59613
72.240715	36.730453
89.038918	110.007767
91.054199	4689.679688
91.062508	187.895813
97.040482	80.294815
99.000221	46.8223
101.033775	54.067379
116.049744	195.355499
117.056824	3189.726807
117.065224	102.42971
117.070427	59.832275
125.015419	722.829712
128.048096	43.058743
138.993958	22.340511
152.025574	707.171814
154.019409	66.601936
164.019852	30.839437
164.028061	73.789055
165.071594	46.572197
167.084778	32.783058
177.06926	21.706924
178.077255	359.478973
180.021362	428.918793
193.092484	135.661362
194.084366	60.466045
194.096313	550.888428
203.070969	31.081295
204.080444	350.760681
205.088669	716.496399
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207.104111	311.746826
212.038025	249.156464
217.083405	78.476463
217.089172	173.488586
221.078156	31.088465
227.04776	20.31493
228.055603	172.057968
230.072891	4108.144531
230.087769	36.31105
231.2285	15.094603
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234.089005	117.339325
239.048462	66.080292
240.057144	677.357971
242.050949	39.966797
242.071976	593.900146
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251.052048	74.571953
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252.064743	48.653259
255.043869	51.534
256.071411	37.486008
260.093262	200.73114
269.084351	49.539204
270.065002	521.833252
271.076111	25.245522
276.089844	20.204952
287.094269	36.957241
295.062134	15.607907
295.067688	25.699516
297.060242	37.403008
313.072815	447.391113
314.070282	34.691364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222091
PEPMASS=375.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxadustat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1
INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222091
SCANS=10608
21.068701	10.494483
85.144699	10.505517
214.530853	10.494483
388.588501	15.560692
513.490906	10.505517
1264.709106	15.055175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222092
PEPMASS=501.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LCL161 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1
INCHI=InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)
INCHIAUX=UFPFGVNKHCLJJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222092
SCANS=10609
28.325941	26.281391
37.688732	31.916187
41.03994	25.640045
42.018993	17.323322
43.042389	82.136597
46.029961	134.590866
50.039524	39.784229
56.049538	160.735794
57.038673	47.530716
57.943478	26.297886
58.057709	70.229195
58.065228	22711.5
58.073963	236.130264
58.311916	23.512619
58.565872	18.34931
58.593525	11.588601
58.735443	12.085114
58.955376	10.385391
59.062935	105.624397
67.054024	96.950829
68.048424	99.88549
70.049957	39.682316
70.05658	41.06633
70.06514	19780.535156
70.07505	62.266975
70.083595	14.852313
70.098114	21.261395
70.660164	15.751806
71.018661	24.296997
71.061127	69.672539
71.074646	73.738205
71.438759	14.216423
83.992081	64.609879
95.0858	1788.878906
111.975441	53.439491
111.98526	6870.918457
111.995743	50.602219
112.112198	8338.524414
112.12384	45.248466
112.678986	10.338522
113.096375	20.502897
113.981354	207.871536
129.995529	410.630493
140.107224	697.607361
164.019531	37.744839
168.101456	122.244827
197.164551	3442.931641
208.022308	5931.977539
209.04248	17.743294
225.158859	253.905914
260.055786	64.890945
277.080139	2649.375244
277.096985	16.427118
278.074646	40.792618
416.181549	349.062775
416.194855	13.115314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222094
PEPMASS=458.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=McN5691 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCC(C)N(C)CCc2cc(OC)c(OC)cc2)c(C#Cc2ccccc2)cc1
INCHI=InChI=1S/C30H35NO3/c1-23(31(2)20-19-25-13-18-29(33-4)30(21-25)34-5)11-14-27-22-28(32-3)17-16-26(27)15-12-24-9-7-6-8-10-24/h6-10,13,16-18,21-23H,11,14,19-20H2,1-5H3
INCHIAUX=HQDXNTRZJRNPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222094
SCANS=10611
41.03833	70.063942
44.050217	313.628876
51.024837	85.714111
55.01857	92.676208
55.054783	90.648468
57.034081	164.148499
58.067688	94.833855
65.039375	277.640808
72.080574	1195.152954
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77.0438	72.281715
78.053246	95.734024
79.053864	2821.454102
79.061493	140.836761
84.080238	110.148911
90.046356	291.796844
91.054062	17960.341797
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93.070717	223.324036
93.084694	71.77597
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102.045609	119.444008
103.054016	2831.219971
104.064659	452.843536
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107.0849	472.989105
109.064621	178.413422
115.054146	1474.590576
116.063217	494.7388
117.069984	2805.127441
118.040962	1252.396606
118.067825	102.103813
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120.064194	74.364067
121.064796	10737.313477
121.078102	109.610428
122.073708	601.419006
123.044533	90.255592
124.052467	97.862679
127.053986	549.065002
129.069412	1863.146973
129.077667	87.678185
129.08696	68.622604
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133.074585	279.178162
134.088562	82.733414
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137.060638	94.090179
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141.07077	545.206482
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144.056763	2496.669434
144.066681	74.424606
144.08255	85.13932
146.072998	122.161819
147.07991	2236.278564
147.086182	238.904739
149.058777	459.255096
150.067459	17986.976562
152.064178	144.682907
153.069412	305.947357
153.090057	544.395874
154.077377	353.800568
155.059692	156.651077
155.085907	1306.036865
157.062973	203.121231
158.073669	418.860718
159.080338	14087.770508
159.088791	135.671875
159.096039	106.646988
162.100327	107.558914
163.098022	204.216812
165.060287	114.015884
165.070251	497.49118
165.090988	66289.8125
165.1064	604.672363
165.464478	104.250572
165.472672	100.680954
167.104477	103.192146
169.064743	76.338371
170.072037	438.54599
172.088501	830.528442
173.09639	341.430603
174.104416	482.489288
177.089615	73.529083
178.077377	3518.748291
178.08696	113.466209
179.086273	105.581535
179.09314	108.374435
185.0961	1280.771729
187.113953	130.659454
189.069946	116.878708
189.128891	140.261597
190.076981	892.06427
191.08519	1464.111572
194.067932	96.479103
194.116653	818.804749
195.078354	100.676407
196.133316	2139.974121
197.095932	125.658966
202.079208	176.896851
203.085678	878.127197
204.085297	149.268829
205.065704	249.976517
205.10202	586.678955
206.072968	966.662842
207.072144	67.389679
208.089859	835.105347
209.09668	83.427811
215.085526	353.873016
217.100891	1027.09082
217.110046	88.708214
219.081573	622.333801
220.088181	2065.683594
221.096054	8934.21875
222.149323	599.702209
229.098389	105.007202
231.116684	595.825012
232.124466	958.143311
233.095856	1181.640015
234.102905	4249.085449
234.113815	227.826462
234.122299	73.778595
247.110657	465.719879
247.11731	91.637093
248.105667	230.764801
248.119614	6621.063965
248.138947	120.494072
252.131729	82.991959
261.127808	265.980804
262.120972	243.662399
263.143127	3309.721436
263.169037	82.469948
264.138458	658.167786
265.158966	133.469437
276.137054	137.133652
291.161194	548.953735
294.178619	104.381203
306.184998	9068.166016
306.208557	80.795624
458.269562	4623.35498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222095
PEPMASS=491.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222095
SCANS=10612
24.026373	11.0
29.906168	11.0
51.209694	11.0
58.737255	11.0
100.877541	11.0
107.520462	11.0
119.085533	95.0
124.689362	80.0
133.095581	123.0
137.082275	58.0
138.14537	21.0
142.303848	11.0
147.117752	94.0
159.895798	58.0
162.832581	11.0
177.347992	11.0
192.578934	20.0
225.639465	11.0
273.251495	11.0
273.303436	11.0
289.168396	11.0
307.251312	20.0
316.995972	11.0
320.191803	74.0
349.208832	88.0
358.803741	11.0
359.982819	11.0
373.189575	92.0
390.193909	96.0
400.694031	11.0
407.323456	11.0
432.175018	11.0
433.151825	92.0
433.256439	59.0
490.339661	13.0
491.161652	270.389648
491.166077	225.133316
491.289551	52.0
491.317413	77.0
491.331329	98.0
492.791107	31.0
494.574341	26.0
494.80838	63.0
520.074707	11.0
534.689209	11.0
615.528381	11.0
755.315002	11.0
763.043823	56.0
763.078552	32.0
779.242065	11.0
813.474243	11.0
816.505249	11.0
854.822388	11.0
950.542419	11.0
961.751282	11.0
977.990112	11.0
1006.904602	11.0
1134.231445	11.0
1227.937622	11.0
1288.705322	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222096
PEPMASS=469.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222096
SCANS=10613
41.039024	152.115906
50.015141	39.676273
53.038883	186.779892
55.054123	707.767029
55.062325	80.983681
57.070042	1772.439331
67.132965	28.280052
68.048805	153.854248
68.053581	97.191452
69.071831	71.713264
77.038422	119.981438
78.033722	958.104553
79.04142	3421.604492
79.054001	603.519897
80.043343	133.506729
80.055054	172.659988
81.070557	79.518257
84.0886	96.841484
91.054214	4447.337891
91.063606	120.451805
92.048965	338.247284
92.062233	58.548912
93.06971	385.684753
95.035744	644.522949
96.044655	1398.021362
103.053802	197.445389
105.055122	171.341843
105.06974	8205.293945
106.06459	526.922852
107.048874	10747.644531
107.056595	49.699295
107.085213	877.729797
108.061829	55.946507
108.084442	74.402138
109.01001	29.42395
115.053108	106.285713
116.060089	29.313465
117.069687	2040.0177
119.049049	446.186157
119.061218	146.394897
119.076401	74.376877
119.085487	9292.233398
121.064636	572.581238
131.047714	101.521156
131.08548	413.04248
132.014236	101.324318
132.093277	8926.495117
133.052719	62.6078
134.057465	177.819397
136.981155	46.626511
137.05835	306.338745
137.160156	45.514603
144.010818	1447.356079
145.101562	459.6026
146.060486	61.503834
147.046997	97.07058
147.065994	134.870407
147.116943	39422.40625
147.129196	37.324814
147.132858	41.137009
148.26915	41.090977
148.448898	28.396521
148.67189	24.420372
157.066467	82.401413
158.027374	179.251831
159.021988	221.317062
162.127228	1211.817749
165.010986	32.634949
165.054581	31875.443359
165.066299	130.533936
165.086304	26.244354
166.074249	172.274582
166.50531	26.302298
169.005554	314.603363
169.078384	40.488987
171.021744	365.969635
171.065018	64.993469
180.092239	71.341202
181.054718	41.900085
183.067886	59.285324
183.089554	106.87175
186.091721	492.823669
192.065552	2089.27002
197.096359	743.983948
203.066498	25.627998
203.071808	117.553391
208.113861	76.092033
209.096252	248.421982
211.095627	42.734837
222.087982	82.839661
224.107712	604.288147
226.159195	397.424927
226.169266	36.430431
237.124359	65.13166
247.056885	59.653263
247.19754	38.287212
252.17511	50.795338
253.152328	63.608723
253.159882	168.830917
261.06485	108.775925
265.161194	92.447639
268.169861	259.72049
270.112122	1309.745605
275.048462	183.375809
276.108734	76.615402
280.169037	1227.917603
287.044128	63.153114
289.064941	449.64801
303.116364	1027.952759
308.1586	72.350113
321.055023	2358.838867
326.175385	18730.849609
326.200714	41.876072
327.310089	32.18158
335.070099	4485.39209
336.156036	32.171726
355.109528	70.439728
359.220367	35.267105
367.111664	1807.507935
405.216125	55.247982
411.171692	323.770264
413.115753	2953.749023
413.141998	53.115829
423.174377	2686.850342
451.162903	31.388384
469.17981	13946.625
469.204987	105.398628
470.48111	36.801689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222097
PEPMASS=577.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222097
SCANS=10614
71.04982	119.608803
125.00486	114.175995
155.015854	136.09758
197.174377	10.3912
352.129211	160.703979
394.174683	295.082764
506.190216	98.066124
520.179199	1968.303711
528.000244	15.868003
534.182983	1310.495605
534.22583	71.51841
549.193054	5095.533691
550.223206	89.440407
577.36908	107.315178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222098
PEPMASS=555.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milfasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)n(Cc2c(C(=O)OC)ccs2)c(C)n1
INCHI=InChI=1S/C30H30N6O3S/c1-4-5-10-26-25(29(37)36(19(2)31-26)18-27-24(15-16-40-27)30(38)39-3)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)28-32-34-35-33-28/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,32,33,34,35)
INCHIAUX=QVFVAKQHELFATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222098
SCANS=10615
42.034973	124.542206
53.038769	620.678528
55.017746	882.850647
55.054165	300.084961
56.049625	659.462585
59.060341	317.179382
65.03878	200.566895
67.054893	232.683289
68.050133	173.597336
68.97963	244.395294
77.038368	199.981201
80.050446	119.450096
82.064636	620.125244
84.004234	156.320557
84.080513	1874.394165
85.039452	363.579742
91.054092	501.177002
93.069649	1791.917847
95.073174	272.402649
95.085457	1090.497314
96.044418	292.881195
96.081352	188.781876
97.01059	5469.50293
99.026398	260.974457
108.045898	184.369949
108.080566	579.913025
109.075363	542.87146
110.006432	1494.213135
110.083527	507.577057
110.096306	3744.823242
110.103012	212.824173
110.990387	772.338318
111.002464	149.251251
119.048485	285.723114
121.064224	387.343201
122.05983	186.450562
123.996521	123.462379
124.943848	150.119461
125.005554	142339.765625
125.018784	4749.19043
125.329582	272.609344
125.335999	333.57901
126.111801	130.663666
127.001228	4946.540527
127.020546	768.764343
136.07608	821.849182
137.070969	1070.253052
137.080231	227.492447
138.000809	10678.578125
138.078461	4082.863037
138.091415	6241.082031
139.997375	397.346161
141.000961	131.465988
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151.123642	475.882172
152.094452	272.926056
155.003815	179.137482
155.016357	170181.03125
155.031586	3943.481445
155.376846	300.681915
155.384003	324.959015
157.011688	6260.917969
163.084747	121.401543
164.095428	191.446899
165.07019	532.745728
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170.02713	157.853943
177.070953	166.946014
177.102295	1193.856934
178.06636	421.479797
179.072235	176.211121
179.117798	29771.007812
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180.080994	708.678955
181.073669	122.441978
192.08136	817.604187
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206.082993	183.854553
207.091736	1242.213013
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286.044189	612.012451
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289.079437	159.284531
299.05188	1011.818176
299.115936	174.088715
300.047913	816.805298
301.050415	208.054703
312.046509	191.833832
312.1138	221.445908
313.058563	270.676056
313.122131	218.386673
313.134979	119.670944
314.058411	157.054031
314.126404	132.640579
316.065155	554.993713
317.074432	7432.95752
319.071381	504.066589
329.073853	2645.76416
329.141052	325.647858
330.145447	516.674316
331.068512	121.710815
331.086304	232.155228
343.154144	519.808777
343.179657	1586.007202
344.159698	223.098953
349.099609	4630.57373
351.097168	251.471405
356.174591	1068.580322
358.191193	6331.297363
371.187408	288.603424
372.195343	328.409943
373.200958	1026.746704
385.201263	1481.774536
411.151428	141.388748
424.127411	135.438538
433.202118	890.030334
437.130127	268.66333
451.166992	164.483871
452.154968	185.215897
452.179291	130.339951
465.165436	263.634216
466.170715	850.049622
467.178406	259.307037
478.158875	452.262115
479.150391	123.175964
495.185852	4762.424805
497.17923	350.749237
498.188782	255.027557
510.184418	173.454758
527.212524	878.613159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222099
PEPMASS=497.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222099
SCANS=10616
190.083191	42.962002
197.106628	61.667297
217.096542	26.519802
330.157532	156.204086
347.170624	38.265156
364.200989	390.927704
379.735229	10.782172
390.178131	284.875824
497.255676	301.798553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222100
PEPMASS=475.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7552708 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1=NC(NC(=O)Nc2cccc(C)c2)C(=O)N(CC(=O)C2CCCCC2)c2c(C)cccc12
INCHI=InChI=1S/C28H34N4O3/c1-4-23-22-15-9-11-19(3)25(22)32(17-24(33)20-12-6-5-7-13-20)27(34)26(30-23)31-28(35)29-21-14-8-10-18(2)16-21/h8-11,14-16,20,26H,4-7,12-13,17H2,1-3H3,(H2,29,31,35)
INCHIAUX=HEJSSPHGFQDYCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222100
SCANS=10617
25.908045	77.793755
29.107912	80.623589
39.022816	97.317322
43.018288	3098.451172
43.021671	142.25499
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48.312145	76.302246
55.018429	179.607269
55.054398	6675.359863
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81.075882	97.632774
81.906349	58.564766
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83.085281	20071.027344
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105.068642	234.946136
107.085213	2557.105469
107.094231	124.06311
111.080093	568.257996
120.080536	215.806274
124.11274	95.448532
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129.069412	428.436066
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132.080902	954.590088
134.061066	242.41246
143.084686	191.011581
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154.062653	158.228882
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156.080505	677.002991
156.89473	58.51408
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158.116241	62.923386
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159.09549	348.991943
159.108276	123.865944
160.076035	633.146484
160.112625	870.825439
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170.083023	55.111588
170.095734	712.377625
171.091263	2324.070557
171.104095	690.782532
172.074127	130.994186
172.099457	4759.013672
173.122192	67.845055
174.090897	628.327026
183.091217	114.744308
184.076324	671.890564
184.095139	99.91243
185.107635	1545.895264
186.078568	220.227036
186.093246	286.870331
187.090256	70.859131
187.12326	2526.970215
189.102173	830.966919
194.096848	57.429737
197.108215	398.524323
198.079147	168.133896
198.091339	9541.498047
198.101669	82.005531
200.109161	58.583481
200.118362	117.130165
201.10257	11102.19043
201.123199	94.612869
212.117004	71.049889
213.101944	1158.453613
214.13382	644.175659
215.118164	2014.784302
239.155106	85.624237
252.16983	295.070007
252.178665	247.751495
262.156799	120.61985
268.130005	65.489136
268.155731	66.977081
269.201569	108.69986
270.150543	681.08429
270.185913	597.420593
279.182526	469.257477
279.191467	215.056747
279.211548	56.275246
280.169495	181.680191
281.201508	517.930603
285.160614	162.820984
285.196869	114.954109
286.1633	119.036835
295.182343	312.07019
296.211761	459.395782
297.174896	74.436401
297.196198	58898.746094
297.216278	832.018982
298.891541	53.976574
307.180328	723.43042
308.163666	150.447769
308.170563	122.87468
313.190033	468.422028
314.222931	719.411194
314.22998	171.024261
324.205017	1099.272217
325.190948	26357.160156
325.211304	269.56839
327.201996	269.229462
342.21756	2168.530518
368.196869	524.193665
457.256622	215.238602
458.262573	210.831268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222101
PEPMASS=306.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amiprilose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21
INCHI=InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3
INCHIAUX=YXBQLONCIPUQKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222101
SCANS=10618
29.641438	41.239517
39.021477	143.363693
41.037777	85.834724
42.032467	327.175659
43.015785	157.347504
43.021538	42.856583
43.046333	24.258438
44.047722	359.960724
45.031685	69.936623
46.06366	164.661911
53.037453	82.070915
55.017036	135.323761
56.04813	354.161621
57.032146	316.715332
58.063801	17709.207031
58.072727	115.329605
58.080299	20.480064
58.285553	10.916504
58.324226	22.988907
58.526974	13.020427
59.047482	511.816132
59.059589	72.659103
61.027702	179.432755
68.995781	47.378456
69.032227	485.334473
71.011818	209.545593
71.048225	103.146004
71.071762	930.00647
73.026855	69.673607
79.0532	119.15889
81.03186	245.28212
83.047737	152.400177
84.080338	370.501678
84.08783	39.172668
85.027695	2290.116943
86.095718	9200.65625
86.104584	155.774887
87.043526	43.057041
87.090553	24.513533
94.643135	29.395876
95.048172	980.237122
97.027664	724.705078
97.06469	76.016373
99.044075	145.060623
102.09008	55.508163
104.106331	5295.84375
104.12027	45.219589
107.047623	63.49575
109.028549	258.292175
115.040146	47.449215
121.064056	160.064529
125.059502	751.406555
127.038658	175.24324
143.069672	137.343674
145.049622	50.176212
149.059494	20.719398
167.069717	191.490479
170.114456	42.070534
230.139801	55.295414
231.143188	15.208757
248.070236	23.753023
248.149063	8188.347656
248.158524	23.179577
248.167709	71.561157
249.173553	25.009256
249.499924	16.470949
250.146362	39.57235
288.182159	35.655674
306.190125	751.811584
307.190369	27.773279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222102
PEPMASS=313.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaclomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=JQBLWVSZNZIWFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222102
SCANS=10619
39.021393	269.775879
41.023499	100.178322
42.031998	2062.922363
60.983021	132.706818
62.99823	142.410416
65.027763	36.4715
65.037727	14481.165039
65.046333	263.202423
65.051491	95.289955
66.033455	285.449768
75.994026	4017.425049
76.002319	42.574318
77.99147	176.449768
80.048622	4214.810547
87.994102	250.857819
92.048836	39425.242188
92.982353	12.734137
93.561485	24.404818
99.994896	942.136047
108.043747	25460.460938
108.055908	399.79895
115.005348	538.554932
117.021255	12515.755859
117.032524	83.661865
119.018028	393.935669
120.055626	228.543777
121.062424	141.284363
123.079582	785.873657
141.021347	2019.491821
156.01149	5980.790527
156.031952	733.374817
156.039093	186.327042
157.974091	18.0755
157.99382	51.102818
158.048126	103806.304688
158.063095	1094.950439
158.129669	10.531727
158.413605	192.065826
158.421585	150.473862
158.974136	31.003227
158.991959	15.785545
159.239288	38.948589
159.468964	37.392773
160.044891	5190.032715
160.405655	36.416862
219.994339	2558.955811
221.991211	260.787903
238.006821	201.918045
313.05307	302.534088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222103
PEPMASS=313.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APC-104 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2
INCHI=InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2
INCHIAUX=HESZUPIXRNZIOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222103
SCANS=10620
41.036579	81.415825
42.032162	293.70166
44.047394	214.884003
68.048615	79.01992
70.064796	1867.144287
71.05938	219.21167
85.075226	97.860481
90.033241	672.57135
98.99881	60.807098
120.041794	58.588341
123.99366	581.410339
150.980423	14.297264
152.980896	92.347931
164.048752	151.799362
165.99823	44.571404
168.004532	16.340752
191.059952	389.077209
191.977768	11.742035
192.068619	6965.816406
192.087814	64.181717
194.001053	140.95282
194.014511	22.728027
195.996506	211.904388
200.02597	114.582367
226.028793	240.994125
227.037415	4146.023438
227.056412	31.902273
229.034393	217.085892
230.079605	34.270645
234.101364	33.953186
239.04068	351.89505
244.063812	1175.376953
253.053253	812.043579
270.079315	9259.088867
270.098511	101.508926
272.089844	118.973816
296.094482	1977.642944
296.109406	169.132156
311.109222	215.144623
313.121704	6020.000488
313.132874	74.99511
313.140961	157.110092
314.116638	253.137405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222104
PEPMASS=278.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pargolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3
INCHIAUX=UFNAECVCKNHAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222104
SCANS=10621
37.006355	129.451859
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49.224648	78.574242
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53.037457	187.001694
55.016403	784.382202
56.048183	31555.130859
56.057003	330.557617
56.265862	21.630682
56.38942	58.321232
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57.05648	393.651489
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57.076958	159.046097
57.583065	24.309376
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58.063747	1218.234375
60.043148	1044.915527
63.022625	171.685638
65.037842	696.512512
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69.031868	335.328857
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71.07296	117.950981
74.048141	55.630398
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102.046135	1300.825928
103.053665	21638.292969
103.062317	200.588684
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105.033058	1189.958862
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105.069771	4408.297363
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115.062576	125.658279
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118.041519	270.107178
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119.085213	74.631577
121.028137	8901.650391
121.054031	60.912331
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122.045448	49.645737
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124.053192	518.150696
127.054153	814.178101
128.062225	1735.705444
129.069199	1893.681152
130.041306	260.480957
130.123962	172.106354
131.048904	18830.884766
131.062119	41.916542
131.08522	408.869446
131.098892	60.84528
131.784943	25.760239
133.06459	2320.76709
135.045013	151.989792
136.052246	1636.218384
137.059509	87.447083
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141.070221	946.849609
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144.056473	925.279175
145.064514	1390.60791
146.058456	119.288307
147.043976	4013.554688
147.054001	214.288223
147.082596	125.941849
148.051895	5827.212402
155.060562	87.724045
156.08287	68.163696
157.065109	1127.960693
159.045486	797.233643
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160.077698	165.330963
161.059677	1211.661133
165.078445	802.46582
167.064453	74.079308
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172.053665	127.292015
175.076691	144.607315
175.093933	26.067123
183.08905	18585.421875
187.075882	498.649719
204.102188	270.765045
222.112396	5942.729492
239.151535	96.139816
278.177063	201.968872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222105
PEPMASS=310.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7275972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1
INCHI=InChI=1S/C19H23N3O/c1-13(2)20-14(3)19(23,15-9-5-4-6-10-15)18-21-16-11-7-8-12-17(16)22-18/h4-14,20,23H,1-3H3,(H,21,22)
INCHIAUX=PTFWIEPQFSAZJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222105
SCANS=10622
34.309917	59.726871
37.006107	54.770401
39.022846	226.324677
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42.033054	121.333603
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77.037407	118.995354
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92.050209	111.368607
105.068123	175.039322
117.056946	213.174255
119.060074	1258.664307
129.043945	269.725189
132.080994	514.339905
174.125687	114.25985
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207.108536	310.993622
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225.10202	4313.865234
226.050537	10.272289
237.042435	18.398188
360.51947	36.439384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222106
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222106
SCANS=10623
44.049049	74.492218
58.060802	69.445152
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170.071381	179.602631
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248.081833	119.365204
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249.083618	17.816137
249.095856	45.342369
249.459625	12.590405
250.056229	3595.755127
250.07431	50.383427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222107
PEPMASS=507.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115931-65-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1
INCHI=InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2
INCHIAUX=KVRVFYBZHKPBDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222107
SCANS=10624
44.047508	11.462982
56.047916	112.112305
65.037704	285.135651
69.043083	103.407364
70.064407	1156.151001
83.059181	629.176331
84.067604	4733.522461
91.05336	17588.753906
91.064041	170.609406
97.075523	2530.287109
99.091125	1955.358643
111.0914	17.266533
117.07093	47.346653
118.065399	79.468399
134.095078	28.803537
146.095901	384.958099
189.138718	2711.33374
291.081177	60.378788
303.086304	107.846336
373.140656	59.277378
387.12619	73.364609
398.116821	15.118945
398.128815	40.733753
415.148376	1079.105347
507.211975	3470.747314
508.229614	32.522808
509.197784	44.002838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222108
PEPMASS=484.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROPITOIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1
INCHI=InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
INCHIAUX=QAKVGHCHHKKDBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222108
SCANS=10625
22.47538	11.0
56.012844	102.0
77.037971	72.0
84.079193	109.0
85.932724	184.0
91.053802	692.32959
92.064613	98.0
94.063721	168.0
96.079948	63.0
104.048737	1038.0
105.033058	58.0
109.06456	110.0
118.065895	161.0
119.085213	73.0
121.064461	1970.017334
130.065109	94.0
132.043365	233.0
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146.060349	112.0
149.094009	95.0
162.055771	157.0
164.073486	58.0
164.859024	75.0
174.129074	50.0
176.091034	11.0
187.082565	116.0
193.087021	64.0
212.101807	55.886005
212.108932	96.113991
212.111832	80.0
215.090118	85.0
220.108261	84.0
224.106628	2156.105469
238.069275	90.0
238.084854	923.0
238.125015	32.0
239.112442	11.0
239.433136	13.0
245.164719	1289.024048
248.638336	11.0
249.114059	60.0
252.105118	80.0
267.117065	243.0
268.104248	93.0
280.132111	2547.0
280.153778	13.0
292.597107	11.0
294.847382	11.0
295.025391	109.0
295.142456	6023.039551
295.184601	112.0
296.173035	83.0
298.719238	50.0
322.966095	47.0
323.047943	89.0
323.095947	62.0
323.138672	5134.0
323.242767	79.0
324.115906	13.0
324.630707	11.0
324.99585	64.0
325.783478	26.0
325.845825	34.0
326.88147	48.0
400.838715	120.0
441.259979	81.0
453.120117	60.0
469.221405	50.0
484.175446	55.0
484.259735	7365.515625
484.284149	254.0
486.438263	22.0
486.947601	53.0
487.214508	36.0
487.256134	92.0
488.570953	47.0
494.644165	21.0
739.754639	11.0
807.163635	11.0
905.100952	11.0
909.358582	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222109
PEPMASS=439.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE5688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1
INCHI=InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
INCHIAUX=NWQGDIBCFLDHDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222109
SCANS=10626
44.011593	732.0
80.048653	110.0
106.027466	435.0
106.498093	45.0
108.045082	97.0
110.038795	146.0
118.03006	103.0
136.039246	306.0
141.527222	101.0
146.979263	177.0
149.000061	61.0
161.055725	108.0
170.332413	11.0
174.975342	8583.65332
174.990005	321.030853
175.038025	11.0
175.141937	11.0
175.543335	39.0
175.751648	123.0
175.770233	26.0
175.828537	11.0
175.984024	126.617424
176.189011	38.0
176.973709	865.0
177.448349	13.0
178.045135	118.0
186.713257	11.0
192.001831	6359.0
192.010406	184.0
192.454636	26.0
193.591492	45.0
193.998978	649.886658
194.867615	26.0
202.02478	147.0
204.016479	122.0
204.026199	184.0
222.030151	96.0
222.037857	171.0
243.337372	11.0
340.375427	11.0
390.138123	11.0
814.641663	11.0
969.584351	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222110
PEPMASS=455.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENTICONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222110
SCANS=10627
44.977757	154.328018
51.021233	203.894257
54.0322	471.095825
65.037064	201.907181
69.043549	19817.369141
69.050598	253.407852
70.99427	374.740173
77.037926	3553.187988
78.040451	141.791534
81.043869	7103.676758
89.039017	262.510956
90.047028	465.314209
91.053795	808.487
95.050224	221.675873
97.010193	4020.458496
102.04557	272.806244
109.010338	406.282684
115.053894	4128.007324
121.010391	1252.55127
122.01783	1072.576172
123.027069	488.84375
125.014206	750.162476
128.061172	128.98317
134.018509	1990.767334
137.015381	1298.052979
141.070419	391.665955
147.02623	796.248718
152.061661	822.394836
153.008545	235.798447
153.069153	770.74292
154.078049	815.495728
154.091629	131.157104
155.085251	5454.882324
157.075043	296.498932
158.083649	323.707428
158.975723	1799.344849
159.026123	160.239105
159.978714	213.631424
160.033432	176.037552
160.973251	266.225281
165.069534	13125.351562
165.07663	246.26358
166.092545	192.395676
167.085251	52308.882812
167.100723	620.761902
170.975052	489.414307
171.026047	1518.796143
171.983948	803.924988
172.033813	205.696304
172.973663	169.546402
172.991058	991.932495
173.040985	275.821289
173.982193	515.95343
174.99028	162.160995
176.028168	233.550308
177.070496	853.476135
178.07695	2781.791016
178.090927	132.378494
179.081787	338.674805
183.027237	337.184723
184.033859	26538.513672
184.050323	262.750977
186.030487	489.176758
186.97052	202.313309
189.048889	286.650391
197.041779	3920.101562
198.952484	151.037552
198.964279	259.631409
198.984818	286.0979
198.995636	139.053009
199.011368	284.913208
199.027008	620.711853
199.04007	313.174164
199.058044	745613.875
199.075089	51342.679688
199.17926	1208.284912
199.456848	149.197662
199.466904	1365.255981
199.476196	2408.406738
199.483353	182.262268
200.076889	241.594574
201.053726	10534.619141
203.036987	748.247803
211.056183	160.157104
212.038193	503.435883
213.047211	1512.991089
214.049194	228.775604
239.011627	638.225037
240.022034	156.976273
244.010971	290.542511
247.00914	227.716431
248.015457	4155.993652
250.012207	865.35553
251.01329	137.109634
255.009583	2560.634033
256.010071	501.678894
257.006195	505.553101
267.095428	3127.047363
268.099854	398.401337
269.027008	187.109634
271.022339	162.563232
278.979767	436.671967
321.049316	223.040558
328.051331	137.003906
346.06366	152.14328
357.027191	2332.278809
358.029938	779.970276
359.02652	911.844788
455.019653	129.189499
455.075226	64685.945312
455.101257	1031.914673
457.072479	25249.142578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222111
PEPMASS=521.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL157149 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222111
SCANS=10628
42.032692	463.055206
69.043671	24375.179688
69.052917	493.141083
77.037964	1042.679321
90.045654	490.673859
91.054085	97183.054688
91.16581	10.724572
91.971703	77.886665
93.069046	2410.44043
103.053581	10405.327148
104.051682	813.656006
104.061523	11769.342773
104.07	338.806061
110.998276	363.885681
117.057167	5970.159668
118.06456	42885.457031
118.078285	574.236328
120.080299	35190.304688
125.015152	2133.656494
128.049362	5601.816406
130.065445	1308.470703
132.079208	765.607361
138.01033	6878.533203
142.064148	821.970581
143.029922	1228.361572
143.060089	3477.126709
144.067673	9561.560547
144.978745	43.611237
145.025848	41347.578125
145.040543	379.044647
146.040939	233.252182
152.013382	8164.662598
154.022781	347.061707
159.092194	12714.438477
163.035904	6265.109863
165.020691	3551.597168
173.031921	30087.378906
180.043594	15.475622
181.035172	477.155212
192.995117	41.947044
193.088715	41476.824219
193.104584	312.233124
201.046768	3788.916016
208.988297	13335.158203
227.050766	1366.48938
227.064163	714.246399
227.955109	31.611237
228.057678	60657.542969
240.048401	197.659988
240.057953	1923.317749
255.066772	2294.922119
256.076569	27654.835938
256.097656	367.078674
257.066162	199.70874
257.084534	150403.671875
257.104401	6595.955566
257.75235	38.913143
258.073578	3270.629883
259.098206	18.415241
266.027802	88.879234
269.08783	487.338074
281.072144	12388.264648
296.095947	7222.486328
312.113556	129.391983
353.055756	2320.907715
519.319519	68.449142
521.10321	10175.955078
523.101379	2936.0979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222112
PEPMASS=455.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163513 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C16H18N6O6S2/c1-6(17)11(23)20-16-18-7(5-30-16)9(21-28-2)12(24)19-10-13(25)22-8(15(26)27)3-4-29-14(10)22/h3,5-6,10,14H,4,17H2,1-2H3,(H,19,24)(H,26,27)(H,18,20,23)
INCHIAUX=GWYBZYSQGNYUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222112
SCANS=10629
44.04805	828.91925
54.03249	137.581268
69.045555	32.651031
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74.00396	243.692734
86.007431	92.999565
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124.008316	94.566673
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125.999603	296.125946
126.011871	2407.188965
129.997772	30.310505
138.011688	97.506729
139.032257	75.283836
140.999374	164.329666
144.01178	343.596283
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156.022354	532.593811
156.031418	31.148527
167.039124	257.256134
181.005981	75.851097
182.027847	87.799362
182.965332	45.437176
183.034195	257.35614
184.017197	72.699768
193.016678	71.284645
198.053467	81.573944
199.99353	214.374451
201.992233	27.611544
202.027008	18.930704
209.012863	39.374672
210.010406	50.485584
210.019318	282.468109
211.995743	185.705154
224.988693	56.521381
225.044098	413.270203
225.999374	140.682053
227.005722	2242.398682
227.057129	25.515104
227.059189	165.950729
228.000992	44.373894
238.016129	129.244873
238.076981	38.640762
241.039307	302.381836
250.050964	40.669182
252.983139	232.417084
253.016907	44.373894
255.05426	81.338364
257.016357	366.858276
266.998901	51.001202
281.059448	194.492294
285.01001	718.351074
285.018372	153.140411
287.007629	91.721992
296.081146	132.708954
298.044098	1629.369019
307.097198	33.528645
312.06189	29.426447
322.049408	44.342648
366.03476	14.347021
384.042267	563.574768
410.059875	37.199669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222113
PEPMASS=337.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nuvenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1
INCHI=InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)
INCHIAUX=HPKYRXAEGNUARA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222113
SCANS=10630
38.012783	78.370056
39.021378	650.920349
39.024982	131.590942
41.036942	540.084412
42.032188	2238.179199
44.047897	3566.350586
53.036858	384.39032
55.015228	176.72197
55.05302	15561.047852
55.061779	198.560516
55.785355	21.419533
56.048698	793.698486
58.027954	262.112427
58.063778	2454.507812
60.045418	294.920044
65.037338	910.524841
65.045143	41.461792
67.040001	337.209839
67.052986	3419.227051
67.060272	137.305496
67.988304	51.927486
68.048706	1156.47876
69.032463	2578.279785
69.068916	2289.181396
70.064034	29466.171875
70.074081	457.462341
71.061516	194.293884
71.073067	90.170052
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71.462967	46.407082
72.079697	164.303543
77.037491	498.518951
78.031555	144.234802
79.053314	1656.888794
80.04937	624.586182
81.055939	264.54068
81.069176	829.555786
82.064468	4520.712402
82.076698	240.737381
83.048004	314.978851
84.06871	60.925201
91.053658	981.324158
92.048897	2738.043213
92.520767	23.042271
93.056946	19505.734375
93.065475	162.833603
94.075531	73.805573
95.048851	1179.40625
95.073029	555.740295
96.080154	5562.693359
97.06398	588.611755
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98.059494	11721.234375
98.067299	144.616577
98.084236	63.929428
98.096077	76867.28125
98.108444	1029.945068
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306.128387	76.262138
319.158478	18.581041
337.165802	2674.033936
337.177856	70.1287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222114
PEPMASS=325.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JAK3-IN-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YAGUGWDMCPHBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222114
SCANS=10631
39.020935	135.061676
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201.128113	112.121758
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211.0979	620.495117
211.11058	148.298965
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213.113586	5111.32666
224.118866	224.265549
226.121338	708.424377
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241.14476	38367.179688
241.163452	298.374603
255.122452	237.857574
256.152161	245.792755
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258.171539	8367.530273
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297.181061	188.618027
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308.148834	117.619186
325.156372	134.446411
325.177063	33498.699219
325.198578	168.745163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222115
PEPMASS=507.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=451492-95-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222115
SCANS=10632
55.016804	1009.671326
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69.03199	119.335106
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314.049957	73.19278
341.059601	53.569962
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353.095947	2341.38501
354.088196	120.75219
355.092499	475.070312
356.081848	59.612816
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380.098175	35.95491
390.074036	69.631416
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392.0849	269.871918
407.107483	14415.984375
407.133514	100.299561
408.09201	82.786751
408.955475	26.401588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222116
PEPMASS=443.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
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INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222116
SCANS=10633
57.068863	434.68515
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369.12149	156.386902
399.206482	10054.890625
399.243958	30.761774
402.030487	17.294703
444.201172	31.512501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222117
PEPMASS=327.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bunaftine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCN(CC)CC)C(=O)c1cccc2ccccc12
INCHI=InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3
INCHIAUX=WWGZXRYELYWJBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222117
SCANS=10634
38.012478	82.650955
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72.080078	245.455688
100.111763	919.39978
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255.579514	21.898441
255.660263	14.302582
255.669907	14.080048
256.468933	18.05191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222118
PEPMASS=434.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lubeluzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OZFSWVOEXHGDES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222118
SCANS=10635
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434.174866	684.0
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435.40036	56.0
1188.00647	114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222119
PEPMASS=402.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amperozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
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INCHIAUX=NNAIYOXJNVGUOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222119
SCANS=10636
33.656364	129.0
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86.095734	272.0
98.094864	178.0
99.091248	496.0
103.054367	381.0
108.831772	52.0
109.044624	5218.0
109.053078	164.0
109.738098	37.0
109.950447	14.0
121.043663	87.0
123.061646	264.0
123.070358	114.0
135.059479	113.0
147.061813	262.0
149.075226	559.0
170.053741	95.0
197.072845	96.0
203.066971	300.0
288.152954	237.600006
288.890686	27.0
327.768005	17.0
331.009003	51.0
331.034729	42.0
331.08902	54.0
331.198029	4631.0
331.229065	73.0
332.18808	234.561539
332.298981	16.0
332.671265	13.0
333.015106	64.0
333.422241	23.0
336.310669	22.0
357.172394	88.0
359.184723	95.0
529.024353	11.0
1034.083252	11.0
1149.652222	11.0
1193.263428	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222120
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222120
SCANS=10637
21.382257	13.991676
21.872465	20.493942
39.021217	66.967468
41.03727	77.570541
51.022251	58.866516
57.068741	804.988403
63.021187	113.419022
65.03756	4030.609375
65.042175	105.221031
65.04834	66.282646
67.05349	83.577698
67.250641	40.439911
74.096306	327.75
77.037689	577.876892
89.038231	70.161751
90.852463	37.690029
90.862495	48.355652
90.933502	33.770473
90.943314	58.886177
90.952965	46.209007
90.980377	33.47213
90.985626	24.082619
91.008606	47.22715
91.021713	12.414988
91.029289	33.491589
91.038292	26.317911
91.044464	52.075825
91.053574	79305.5
91.065147	855.748596
91.1343	24.828001
91.330658	125.519783
91.336662	72.758026
91.396881	16.02718
91.507675	18.575661
91.625313	12.388031
91.654816	24.259752
91.664146	32.393707
91.727859	21.557465
91.835121	42.57774
91.845535	13.58417
91.866508	11.293224
91.890823	24.092852
91.936028	11.845595
91.954796	14.140581
92.001328	10.610543
92.029175	29.007547
92.075897	44.452332
92.111198	10.574722
92.208794	17.272316
92.359657	12.717614
92.450813	12.896865
92.533096	17.104876
92.652603	12.048079
92.826172	32.775219
92.850769	13.85568
93.128067	12.752225
95.047768	16.571733
102.045761	39.129383
103.053749	2645.187012
114.791183	11.777699
115.053833	10712.885742
115.064262	145.69281
115.068878	54.80294
115.892792	11.279109
117.061813	68.04435
117.069542	4174.032227
117.076797	44.513393
117.086479	17.792068
127.054657	139.219727
128.061462	142.003601
140.059799	37.876198
141.05545	32.763741
141.069717	14093.900391
141.081207	65.843124
141.085632	77.932777
141.807343	11.069323
142.168823	32.953594
154.077911	31.152277
155.064011	33.681278
165.069565	347.021942
165.075531	16.839184
167.086456	42.071934
178.077896	2379.187012
178.09436	17.129063
179.739197	15.537993
189.070175	237.563828
190.076385	326.377258
190.082672	20.374359
191.085266	3357.448975
192.106812	27.284824
201.070404	40.91151
202.071838	52.936008
202.078552	398.218964
203.085617	2545.30835
203.098282	142.836853
204.064362	31.407152
204.079727	24.849951
204.093292	8024.407227
204.784409	14.402505
205.075043	11.471437
205.110352	50.325413
215.083664	53.682537
216.091949	54.46822
217.101242	719.109985
217.113922	38.44001
218.109634	313.262787
219.116745	13543.254883
219.132874	62.189358
219.147339	12.731488
219.151611	21.885475
219.955383	10.670368
220.114044	24.133329
220.327606	17.745659
221.140015	13.182297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222121
PEPMASS=569.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163648 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
INCHI=InChI=1S/C27H37BrN8O/c1-18-20(29-7-10-34-8-5-6-9-34)15-19(23(37)27(2,3)4)16-21(18)35-11-13-36(14-12-35)26-22-24(28)32-33-25(22)30-17-31-26/h15-17,29H,5-14H2,1-4H3,(H,30,31,32,33)
INCHIAUX=KJCGYCVLJYQTSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222121
SCANS=10638
44.047703	260.212311
55.052979	663.3396
56.04818	1845.238892
56.053574	65.881836
57.068676	809.842346
69.068336	463.627716
69.0756	72.722412
70.064011	273.263428
72.079987	1680.016602
84.080505	221.347488
96.080536	273.35611
98.095825	31878.044922
98.107704	443.052094
98.687935	23.029135
98.707962	19.853113
98.836082	26.455381
99.012802	43.116104
99.092964	20.602352
133.088715	63.582485
173.106186	62.800011
187.125534	83.566223
239.988708	845.731445
241.985947	612.984436
266.003693	57.286484
498.160126	632.757263
500.158295	524.536133
569.234131	1655.876831
571.214355	212.255905
571.233704	2797.561279
571.262573	69.166695
571.439514	28.780968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222122
PEPMASS=524.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRG-3332 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C
INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34)
INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222122
SCANS=10639
37.00531	69.983421
39.020699	52.462742
41.037365	410.490173
41.516254	24.904793
44.048004	240.830322
56.048725	85.577248
57.068661	16480.566406
57.076267	181.953827
57.568592	17.50547
68.04908	22.615845
70.064117	1013.650696
72.079803	118.888016
84.080429	29.785534
85.063911	1392.649414
85.605408	18.996794
116.059898	18.857994
117.056686	151.125351
118.057907	38.561035
118.06443	25.257938
128.107407	132.074631
129.069275	126.715248
130.06517	246.784637
131.072632	97.035606
131.085358	19.037962
137.058594	269.948456
142.065781	37.466385
143.106628	11665.151367
143.124603	49.133495
144.084137	47.374992
144.817886	17.233257
154.064209	193.852402
156.080688	535.1203
157.087997	1451.833496
157.098526	15.154366
158.086288	36.783539
165.087723	36.842548
168.081009	116.754829
169.088669	143.366913
170.061951	44.042953
170.09613	2481.583496
170.111816	70.505249
170.198547	17.343737
172.111633	806.032654
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180.080643	23.281523
180.104202	40.054714
181.101395	27.661036
182.093719	49.006161
182.117722	142.786118
183.066925	89.294083
183.10405	105.540054
184.07608	1089.039917
184.105209	33.537941
186.090454	265.138123
188.105057	54.274281
194.096924	45.686024
195.092331	153.132141
196.075485	263.039307
196.11171	528.50177
198.09108	645.355713
198.097855	25.667171
198.127731	1168.659424
200.094452	66.608734
201.078201	16.58007
206.096832	43.506855
208.133118	2258.341309
212.108383	24.713348
213.102203	2196.785156
214.086227	1510.882324
214.096436	144.720917
214.100006	45.666454
214.120239	102.896118
215.133972	43.477482
216.138535	1229.65918
216.153366	107.723869
224.107376	1314.723267
225.113449	44.940258
241.133759	2439.934814
241.143829	115.2052
242.10466	120.106529
242.117889	15862.005859
242.616776	15.12028
242.894104	17.572796
242.92926	21.632086
242.956039	15.853151
243.019531	19.880236
243.059311	20.41152
243.738541	16.815432
256.13855	17.084347
259.144104	447.832275
284.174408	38.031605
284.178009	33.750744
285.15033	16.145006
285.159668	467.466888
285.186707	21.602859
300.195343	903.155029
302.187073	36.640144
315.170013	383.969391
315.178223	31.701178
316.167725	59.942459
326.175995	651.397827
342.99411	21.796988
343.149445	92.877365
343.164825	35.47747
343.171783	66.550476
343.201447	34263.984375
343.223297	315.339386
344.001953	20.155891
344.183777	111.476768
344.966156	15.778131
345.199677	87.146767
345.216034	53.688122
346.682556	17.799091
347.218903	21.979824
369.219147	123.444229
370.219116	73.369942
386.243713	644.286316
386.24881	56.212456
421.216614	122.537666
422.244476	168.879333
423.229156	904.403015
423.251251	23.75313
440.250671	41.661728
507.274811	28.765194
507.287537	140.93425
524.311401	3161.994873
524.333862	64.80555
524.349976	65.837357
525.300964	37.336178
525.338867	49.242382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222124
PEPMASS=529.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222124
SCANS=10641
77.061409	11.0
138.21904	11.0
177.080322	11.0
185.941452	11.0
193.082657	52.0
200.53186	11.0
232.322281	11.0
254.016449	87.0
292.049286	33.0
352.052795	109.0
427.810883	11.0
431.287354	54.0
457.134216	84.0
457.148651	193.0
529.207825	447.0
529.24115	13.0
535.357788	11.0
632.967529	11.0
739.981079	110.0
819.166565	20.0
1225.021362	11.0
1245.667236	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222125
PEPMASS=507.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222125
SCANS=10642
65.037895	64.54335
73.0634	164.441574
89.038185	169.844482
91.052345	161.789246
94.064857	189.257828
105.067413	52.043179
106.064606	543.94873
107.048798	1299.814331
107.054451	61.320656
116.049095	11879.65625
116.061584	129.655029
117.032852	360.852051
117.042747	45.204163
120.081291	168.530914
121.02639	28.980616
132.044205	1043.122681
133.099503	44.31485
134.059814	6018.242188
134.068359	58.598686
135.044937	242.388901
136.112747	702.733215
144.054443	452.886169
145.039795	222.212112
145.079575	49.691647
148.108536	29.173771
162.127197	185.462753
175.015244	699.311584
176.143494	61.260715
178.158936	3727.893311
186.032013	50.824287
186.12854	168.087631
187.015411	2714.577881
196.015884	805.007446
197.000107	50.425137
200.993988	663.819275
204.043121	120.796646
214.026962	13518.0
214.042572	98.05822
215.010086	4130.893555
215.023819	65.295395
232.037201	20711.478516
232.053925	162.653641
232.993469	20.837505
233.021393	77.582733
233.406265	34.580597
258.016174	422.38327
287.067963	482.570862
304.0961	291.37149
330.07016	72.922676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222126
PEPMASS=547.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222126
SCANS=10643
312.084106	543.209412
355.078064	198.775269
355.09137	3369.274658
355.106506	46.719662
357.082214	58.983315
547.134644	267.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222127
PEPMASS=525.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222127
SCANS=10644
43.016945	59.748047
57.056713	123.587151
65.03775	1457.2146
73.009972	5939.358887
88.038872	1849.957642
91.053894	106169.15625
91.059547	141.7005
91.856506	34.142994
91.920258	12.576598
93.032806	10387.974609
95.049255	549.066101
99.055313	506.742798
105.069901	513.415466
115.05397	2364.074219
116.061829	6409.036621
117.069565	20214.5
123.026344	10013.547852
123.043861	9879.75
129.069641	6959.232422
133.043121	2083.997314
135.112732	14.837682
137.041748	2507.056152
137.060013	102.8825
147.035568	85.244026
149.041794	37854.046875
149.056213	842.882202
149.736984	28.992659
150.05484	5038.568359
151.038986	74925.859375
154.997726	312.216278
163.057449	31507.298828
163.075302	196.875336
165.053711	393.956177
181.010391	91.936089
193.049835	22339.066406
195.028366	307.860565
197.116959	72.346565
209.073715	2193.566895
213.073441	150.426727
223.090439	1803.292603
273.075775	3109.306885
290.103363	249.822891
316.082275	1467.306152
465.245911	60.743515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222128
PEPMASS=306.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amiprilose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21
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INCHIAUX=YXBQLONCIPUQKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222128
SCANS=10645
41.04847	55.943592
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61.033237	587.219482
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104.107437	7704.266602
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230.138901	84.030006
248.149399	12584.632812
248.163956	71.458702
248.168747	26.922159
249.144638	58.462795
249.311508	35.92955
249.509644	37.365273
306.191406	1012.082275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222129
PEPMASS=455.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163513 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GWYBZYSQGNYUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222129
SCANS=10646
44.058678	236.730606
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281.057922	72.810265
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296.081696	76.939491
298.042755	421.575439
311.020386	26.663862
312.057251	40.544411
334.00705	39.640633
384.042847	264.768158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222130
PEPMASS=313.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaclomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=JQBLWVSZNZIWFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222130
SCANS=10647
39.033875	60.442623
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219.994019	1128.359619
221.989563	62.828205
238.003235	101.589867
313.048004	32.130905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222131
PEPMASS=325.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JAK3-IN-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2
INCHI=InChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21)
INCHIAUX=YAGUGWDMCPHBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222131
SCANS=10648
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325.177246	15064.344727
326.714325	19.971367
327.388275	31.448128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222132
PEPMASS=313.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APC-104 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HESZUPIXRNZIOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222132
SCANS=10649
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313.143738	33.567486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222133
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pargolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3
INCHIAUX=UFNAECVCKNHAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222133
SCANS=10650
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187.07576	423.289001
201.042831	95.27137
222.112335	3041.232178
239.151352	44.841415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222134
PEPMASS=310.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7275972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1
INCHI=InChI=1S/C19H23N3O/c1-13(2)20-14(3)19(23,15-9-5-4-6-10-15)18-21-16-11-7-8-12-17(16)22-18/h4-14,20,23H,1-3H3,(H,21,22)
INCHIAUX=PTFWIEPQFSAZJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222134
SCANS=10651
86.098579	172.770859
193.999542	228.357269
207.091858	226.53186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222135
PEPMASS=507.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=451492-95-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1
INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)
INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222135
SCANS=10652
55.024467	214.763138
99.091591	27.445366
101.107918	572.417542
208.08374	38.458153
353.093445	165.733551
355.093109	69.864944
367.082642	181.378815
369.06781	60.138317
407.107056	979.934692
408.097809	95.658775
409.106415	320.210541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222136
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222136
SCANS=10653
39.034203	58.170197
57.075874	594.795837
63.027359	118.699272
65.042549	2599.733154
65.048218	14.80071
74.099472	226.920105
77.040024	50.662861
77.041496	188.134033
89.039429	67.525162
90.959381	22.469675
90.980896	38.295605
90.993324	11.704414
91.019058	83.611214
91.039406	122.195145
91.05545	62135.1875
91.066582	691.856201
91.144096	40.654137
91.150131	18.918863
91.240486	15.918869
91.331871	52.228069
91.337784	17.204361
91.512642	15.757362
91.552048	10.728206
91.576347	34.966625
91.59668	10.727629
91.618668	12.290317
91.630974	18.757496
91.695465	11.562186
91.718826	31.868097
91.828896	21.086918
91.859413	11.822897
91.878342	31.700542
91.908325	14.529997
91.930099	14.499676
91.984985	34.862587
92.008629	17.466614
92.018425	14.556363
92.038147	13.293067
92.226051	11.800303
103.054581	2290.504395
103.061241	38.519287
105.045326	70.174637
115.054192	8528.051758
115.065056	72.283096
115.068771	44.135761
115.526573	25.76903
115.866142	11.345667
117.069519	3099.744385
117.080444	35.089989
117.086922	29.06193
127.054092	127.465042
128.06192	74.123138
141.069672	10731.112305
141.082642	101.195198
141.086777	10.764363
142.06221	43.577557
165.068604	276.444092
166.073975	64.12928
178.077072	1712.789185
179.086441	303.197266
189.070084	69.566452
190.074951	146.818909
190.078461	44.968472
191.085342	3272.147461
191.097015	52.216442
202.071701	56.491947
202.078033	381.907654
203.085617	1622.287476
203.0961	26.629086
204.09343	7046.914062
204.107819	55.89386
204.115631	21.435534
204.25824	13.097284
204.475143	22.872908
216.093033	50.048302
217.101257	617.418152
217.109558	31.88019
218.116287	26.639225
219.097458	46.263161
219.116989	11834.768555
219.131683	67.846504
219.44632	15.189487
220.128937	30.555662
221.503143	10.546546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222137
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222137
SCANS=10654
41.049473	65.347801
44.058975	86.483162
58.0709	43.897362
69.073204	294.563385
86.098724	1405.889771
164.010941	69.156418
170.072311	84.246933
177.033981	1073.554077
179.030243	252.65213
180.023193	60.845222
198.065201	73.360374
205.027283	247.578125
205.040573	1877.390381
207.038696	215.239349
220.052414	303.101318
233.033432	539.582642
233.040771	19.945637
235.030502	85.350922
248.031052	109.950066
248.058014	18864.611328
248.08168	35.563354
249.156845	24.76701
249.353821	16.266497
249.401428	36.156517
250.055542	2879.858154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222138
PEPMASS=507.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115931-65-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1
INCHI=InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2
INCHIAUX=KVRVFYBZHKPBDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222138
SCANS=10655
42.045116	63.164547
56.055065	161.954117
65.042679	100.031792
70.06852	323.171967
83.061821	214.19278
84.069969	1112.727783
91.040344	26.078329
91.055283	5802.507324
97.076797	590.289917
99.091995	446.30426
99.095985	37.879902
125.071198	89.340492
134.096085	66.726791
146.096573	123.879967
189.139145	768.119324
303.083344	173.153351
415.143646	176.714737
415.149902	206.598831
415.238403	12.964272
480.224091	39.434578
507.212463	760.909912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222139
PEPMASS=484.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROPITOIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1
INCHI=InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
INCHIAUX=QAKVGHCHHKKDBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222139
SCANS=10656
84.046471	77.0
91.058182	196.0
104.045944	185.0
121.063484	325.0
122.075081	91.0
130.064209	12.0
135.046005	202.0
145.081329	101.0
149.092728	97.0
149.09848	88.0
162.127441	181.0
187.087433	97.0
202.157104	100.0
202.174973	51.0
212.108994	112.0
215.081528	95.0
215.093033	98.0
224.106918	332.0
238.084457	113.0
238.091736	95.0
240.102585	48.0
245.169144	84.0
252.100784	90.0
252.140686	90.0
280.134155	162.0
295.145844	1698.827881
296.133026	61.0
322.839508	74.0
323.116119	125.0
323.129547	138.0
323.13913	1525.0
323.881653	25.0
326.209229	15.0
390.190857	62.0
407.218781	78.0
484.260681	1656.25
484.289398	98.0
484.306671	25.0
485.991425	27.0
486.310028	12.0
488.084991	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222140
PEPMASS=439.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE5688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1
INCHI=InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
INCHIAUX=NWQGDIBCFLDHDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222140
SCANS=10657
80.95063	99.740562
107.032852	97.791206
136.039368	246.651688
174.974991	2695.970947
174.98877	94.898712
176.97345	615.636108
192.002823	2588.79541
192.011581	118.348305
193.998749	390.931213
204.027176	263.975159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222141
PEPMASS=455.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENTICONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222141
SCANS=10658
25.391998	120.0
36.646652	122.0
40.376392	141.0
42.553562	157.0
43.981628	79.0
54.039589	83.0
54.97739	55.0
63.470455	127.0
64.69352	64.0
68.982101	83.0
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90.048576	101.0
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115.055084	842.0
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153.013092	131.0
155.085251	63.0
155.104813	93.0
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160.984543	51.0
162.720917	100.0
165.069565	1874.0
167.085159	4713.0
167.103363	139.841461
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197.051392	85.0
198.055817	58.0
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198.686264	80.0
198.706192	87.0
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198.833603	205.0
199.044128	174.0
199.057846	101660.0
199.074326	1230.0
199.468018	96.0
199.504013	85.0
199.634918	53.0
200.050446	335.44574
200.085663	73.0
200.230087	54.0
201.05275	1386.608887
203.036987	238.0
206.054611	89.0
211.05809	126.0
213.049164	187.0
213.107468	64.0
221.0466	74.0
229.078613	118.0
239.013626	395.0
248.016724	499.207947
249.019394	189.0
250.010406	78.0
255.013336	309.044861
257.009674	75.0
267.096924	946.0
271.023895	57.0
281.096283	98.0
282.142639	89.0
325.16333	114.0
352.297668	114.0
357.006378	75.0
357.027069	573.0
358.022888	189.0
359.026825	231.0
437.063293	77.0
451.800293	105.0
455.073944	14292.669922
455.15155	53.0
455.379425	56.0
455.396179	75.0
456.023895	109.0
456.049988	60.0
456.103668	82.0
457.324768	95.0
458.400848	54.0
1135.018188	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222142
PEPMASS=521.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL157149 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222142
SCANS=10659
57.050236	206.099609
69.048157	9200.305664
77.040367	395.70929
79.056725	181.396912
91.042343	96.983398
91.055344	26979.693359
91.065636	206.008484
91.662201	33.834747
93.071259	822.250549
103.054588	4021.914062
104.050316	394.411255
104.06208	4284.447754
106.065582	411.18222
113.060349	60.272968
115.054649	301.124695
117.056892	1245.944946
118.053864	233.232391
118.064827	11992.990234
120.080528	10281.485352
121.075882	90.008492
125.015968	308.347565
128.04924	1328.433105
128.060516	78.495758
130.065033	584.152283
132.079941	403.918884
137.002457	157.280319
138.009491	1501.013062
138.021225	168.306168
139.005676	272.099976
140.006577	219.487259
140.025574	374.926239
143.029297	149.156769
143.059601	706.258606
144.067383	1814.605469
145.025085	9299.388672
146.05954	165.47142
149.015518	100.139786
152.013641	1706.52478
152.025177	564.542847
154.009766	117.653275
159.091217	3533.647217
163.036713	1529.340698
165.020172	820.217712
165.067368	88.958687
166.077148	77.652893
167.016922	211.991135
173.031723	6280.108887
173.045685	192.313904
175.109848	737.53125
179.03772	528.40802
181.03125	107.016602
191.080811	172.24826
193.016251	19.718922
193.088242	10359.199219
194.08046	58.462933
194.259827	62.892662
199.031769	93.61158
201.04628	1088.368164
205.085709	160.586121
208.987564	6091.893066
210.981842	99.413132
222.113373	290.731201
227.045486	347.868317
227.051865	365.06488
228.057602	24324.757812
229.080994	90.38842
229.161819	37.032822
230.071777	108.553291
231.055893	57.29768
231.175278	10.652896
240.058777	1233.933472
242.055084	198.994461
255.068512	1032.416138
256.076111	10891.800781
257.006256	55.801548
257.063507	278.190338
257.083893	57015.089844
257.103424	493.777954
257.220337	39.165253
257.562256	30.0
258.043915	44.338993
258.072296	1489.419678
258.211212	45.347103
259.092133	244.131409
259.188843	17.247877
260.360107	36.768723
265.027954	203.430725
281.071259	6251.685059
294.049652	218.917374
296.082489	215.348907
296.095276	4103.248535
298.093933	442.818909
312.116974	161.17337
353.058594	780.582642
492.060089	356.637299
521.103882	4458.126953
521.139343	63.272591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222143
PEPMASS=337.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nuvenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1
INCHI=InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)
INCHIAUX=HPKYRXAEGNUARA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222143
SCANS=10660
39.033409	105.87458
41.049179	434.881653
42.044048	1445.609375
44.058758	1597.733154
53.045135	362.150452
55.016804	93.236465
55.023968	53.183662
55.060249	8018.335938
55.066833	69.139389
56.055244	457.130554
58.03421	192.845352
58.070347	1100.359375
65.04274	372.135315
67.057961	1776.754028
67.063484	55.343616
68.053017	362.034302
69.03714	1567.303955
69.072868	827.114929
70.060982	77.572617
70.068382	12720.260742
70.076477	165.334961
70.491814	32.45639
71.064819	57.017056
77.039513	194.361725
79.056366	446.896271
80.051338	584.762207
81.071312	605.262817
81.078156	108.691574
82.067093	2258.812988
83.051437	257.35318
84.047302	78.704636
84.084343	151.182632
91.055344	730.416016
92.049797	940.321777
93.058098	10488.268555
93.064377	158.775742
95.0495	945.263062
95.073616	368.108521
96.081604	2644.333984
98.060669	5819.276855
98.070473	103.040497
98.086136	177.792282
98.097046	33983.566406
98.108284	148.718369
98.746277	34.707176
98.919769	19.990915
99.112228	61.081585
100.22094	29.532576
106.065216	1929.349243
108.080948	23856.691406
108.094315	43.44743
109.091888	63.252045
110.060394	290.879395
111.068062	343.063873
126.074165	100.194244
126.091309	68363.304688
126.104568	327.516663
126.112511	72.21624
126.161308	31.861113
126.204361	18.691027
126.41674	23.534969
126.423546	14.928305
126.718872	20.122999
126.735558	16.508715
126.795158	52.590855
126.877823	33.692387
126.885139	14.965854
127.108627	58.023476
127.130898	17.03883
127.192703	40.089294
127.248825	26.55884
127.347031	25.152927
128.205276	36.181564
167.060089	139.304718
212.081482	2179.354736
288.113831	67.023308
335.154144	86.247757
337.166809	1303.510864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222144
PEPMASS=443.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)
INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222144
SCANS=10661
41.04847	24.718927
57.075527	465.58609
77.041306	265.180206
103.054573	31.69924
118.064995	3007.374756
127.052818	83.147057
128.04834	112.84417
129.056427	214.996567
130.065491	54.26115
143.072876	338.858154
143.081039	52.428783
144.080627	6368.640137
144.090179	72.04686
144.098053	91.213348
157.051208	301.508545
171.065536	32.891552
172.026154	68.037666
172.055969	51.225487
172.075485	45805.023438
172.084152	66.476021
172.091904	317.49527
172.205231	21.625351
172.272903	10.365405
172.616684	24.984133
172.981247	59.95562
173.292419	18.191242
174.077377	61.031105
184.075027	315.071747
198.055328	101.417603
198.091599	640.431213
207.06813	22.443745
208.076141	106.726425
209.084427	60.922504
222.097946	38.247242
223.09877	1151.702148
274.109192	32.493603
295.12558	39.492695
297.103333	28.448029
297.141998	46.868755
299.119537	69.470009
300.124481	440.444672
308.130219	47.04467
310.093994	35.980911
310.109711	986.764038
313.133514	3861.093994
313.153473	17.69005
315.149536	9871.966797
315.166748	22.820852
315.173492	21.016874
315.874115	10.616289
316.1651	182.850342
323.116089	61.482704
324.122894	296.146667
324.12735	145.357864
325.133606	13159.529297
325.157135	85.851013
325.167542	32.928131
325.221375	31.890547
326.029694	14.638103
326.413483	19.212296
341.127716	70.698288
343.144226	4351.441895
343.157288	65.533783
343.16687	71.818123
369.121155	191.733902
387.13269	140.542374
399.206177	7011.100586
399.227539	83.251976
400.258057	36.97509
443.196198	92.210007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222145
PEPMASS=434.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lubeluzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1
INCHI=InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3
INCHIAUX=OZFSWVOEXHGDES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222145
SCANS=10662
42.044567	244.287552
44.058182	436.908295
55.060047	1254.004761
56.055676	107.78215
70.06752	343.158539
84.082802	650.043213
98.097031	3266.04541
100.07547	683.470337
110.096275	170.204803
127.097984	209.612183
140.107208	104.424896
141.052704	203.546768
270.129944	3186.023438
434.170593	141.514023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222147
PEPMASS=402.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amperozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)
INCHIAUX=NNAIYOXJNVGUOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222147
SCANS=10664
43.063541	58.380615
44.02174	57.203197
44.058846	1960.355713
56.055264	367.563751
57.075157	39.503719
57.208961	12.060716
58.070576	272.170746
68.05439	91.437843
70.068077	503.146545
70.07692	22.134804
71.063499	24.149973
72.047806	44.146538
72.083923	454.27124
83.031258	198.619659
83.061142	65.264839
84.071205	230.684998
84.08168	83.790421
85.077591	634.191711
85.089294	41.10627
86.098007	882.641724
87.092812	3088.930664
98.097038	521.633667
99.092415	1047.653809
103.054649	1254.125244
109.01767	104.530823
109.03746	33.559357
109.04493	22234.404297
109.056786	246.316818
109.169716	13.889627
110.081955	33.567829
110.181747	17.705
121.045097	254.357391
123.060379	2406.275146
125.104904	39.027348
127.054016	68.507195
129.069626	207.244019
134.052063	96.791451
135.060272	1181.403442
135.082306	37.265625
147.059708	680.737793
149.075745	4026.804932
149.093674	29.249628
171.137634	68.067551
180.114029	25.964266
183.060898	440.931122
201.04921	100.425552
203.065918	1581.177612
217.081848	64.485443
288.155243	1023.070068
329.175171	54.529949
329.181702	203.877701
331.003967	13.808146
331.1008	22.347969
331.112244	11.759011
331.12442	47.12466
331.179932	36.913174
331.19809	33701.105469
331.221527	160.471893
331.241577	10.474268
331.26239	14.657422
331.737	12.150576
332.406555	41.004784
332.449554	11.956879
332.473999	13.919593
332.727509	13.301953
332.743774	12.074459
333.122375	11.312895
333.553192	13.731166
333.684052	10.025795
333.815613	12.226933
357.177429	341.376251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222148
PEPMASS=569.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163648 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
INCHI=InChI=1S/C27H37BrN8O/c1-18-20(29-7-10-34-8-5-6-9-34)15-19(23(37)27(2,3)4)16-21(18)35-11-13-36(14-12-35)26-22-24(28)32-33-25(22)30-17-31-26/h15-17,29H,5-14H2,1-4H3,(H,30,31,32,33)
INCHIAUX=KJCGYCVLJYQTSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222148
SCANS=10665
55.060081	112.645233
56.055412	162.842957
72.083984	105.631668
98.097191	5548.371094
239.990646	80.326332
571.238098	378.459351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222149
PEPMASS=529.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222149
SCANS=10666
137.058731	30.809113
143.107178	324.309082
200.03212	17.649443
243.119476	193.056335
254.015549	25.333511
254.02211	11.036057
345.206635	110.864113
449.240662	11.312881
450.247589	12.992178
457.143219	28.003716
457.149506	111.81115
457.157806	15.957766
529.202759	39.083084
529.209656	255.417374
529.215393	13.575485
530.194275	13.195658
530.203125	10.044798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222150
PEPMASS=507.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222150
SCANS=10667
32.771057	11.0
82.416054	133.0
105.917076	104.0
107.048271	35.0
116.050591	624.0
116.0569	113.0
117.072586	141.0
134.058258	151.0
136.110382	211.0
178.160965	205.0
187.018692	65.0
188.139404	21.0
200.995331	79.0
214.024353	597.061707
215.009796	473.0
231.636383	73.0
232.037964	1620.0
292.594971	47.0
294.424683	25.0
435.170776	71.0
787.662659	11.0
1196.752319	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222151
PEPMASS=546.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRG-3332 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C
INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34)
INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222151
SCANS=10668
408.228394	120.125206
444.243988	16.108707
546.295288	1013.822266
546.315674	44.427219
546.343445	26.073175
547.284546	131.07901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222152
PEPMASS=524.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRG-3332 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C
INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34)
INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222152
SCANS=10669
41.049	78.846222
44.058498	96.016075
56.055573	20.023567
57.075466	7039.947266
57.084049	56.729229
70.068245	473.156036
85.066254	454.753235
128.106155	75.331528
129.070175	81.797241
130.064575	130.727188
137.060577	36.028515
142.066559	36.545212
143.106491	4572.805664
143.121841	44.436722
144.116257	15.465314
154.063553	106.820724
156.075851	49.658131
157.080688	57.512848
157.088318	682.684509
158.096664	162.562347
168.079147	99.38047
170.096756	766.905518
172.112305	168.270065
180.102341	36.686638
182.116776	101.910019
183.066116	93.194641
184.074997	335.205383
186.092636	88.532692
196.110703	142.058105
198.092941	103.222023
198.128113	603.852722
208.128281	43.387276
208.133377	670.53186
209.130371	17.572086
213.103058	696.561035
214.087845	448.685883
216.138519	495.791199
224.108429	351.107971
241.133728	967.174072
242.093262	51.279377
242.117233	6524.556641
242.132828	60.677254
259.14386	309.892212
285.1604	312.232697
300.196747	408.685242
315.164154	50.701813
315.171631	107.228638
326.167297	137.344604
326.174835	235.315018
343.188049	156.233536
343.20108	13929.272461
343.217255	29.274395
343.227142	21.688883
344.766052	11.052315
345.39624	27.7125
369.218994	63.495712
370.21814	15.143529
386.23938	17.097342
386.244812	343.309326
423.216217	14.364573
423.227661	441.526093
423.243164	21.429777
507.284637	62.851295
508.288055	61.098389
524.31311	1878.396118
525.296021	11.431083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222153
PEPMASS=547.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222153
SCANS=10670
99.044525	35.422527
312.085175	483.497406
355.090881	1821.681274
355.10672	41.823784
356.104309	99.728706
357.090454	99.998276
447.265747	35.810318
547.136536	223.393845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222154
PEPMASS=525.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222154
SCANS=10671
69.073433	88.0
73.01474	102.0
80.949905	58.0
86.097488	101.0
91.054741	803.0
93.034462	186.0
93.043205	96.0
108.308022	51.0
116.061974	122.0
117.079384	100.0
118.07222	132.0
119.311012	11.0
121.100082	75.0
123.026115	216.0
123.034828	116.0
123.043541	97.0
134.018265	105.0
149.042664	243.0
151.039276	808.0
163.057663	111.0
163.071716	101.0
179.107681	105.0
193.050507	119.0
203.064758	64.0
206.959656	11.0
209.073105	108.0
245.154388	87.0
265.173523	115.0
294.176788	72.0
316.082733	92.0
363.211548	96.0
381.221191	76.0
407.231445	56.0
415.657745	42.0
417.276367	92.0
465.31015	62.0
525.368042	77.0
526.311646	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222155
PEPMASS=306.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amiprilose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCOC1C(C(O)CO)OC2OC(C)(C)OC21
INCHI=InChI=1S/C14H27NO6/c1-14(2)20-12-11(18-7-5-6-15(3)4)10(9(17)8-16)19-13(12)21-14/h9-13,16-17H,5-8H2,1-4H3
INCHIAUX=YXBQLONCIPUQKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222155
SCANS=10672
20.646767	61.509384
25.1612	37.059807
27.094524	21.280167
27.358524	10.687845
29.744318	34.041279
39.02306	60.50491
41.03878	177.738205
41.042011	56.20509
42.034271	620.009888
43.018333	243.956528
43.046947	44.411472
43.054615	101.983833
43.323166	32.344059
44.049698	258.25647
45.033543	136.084259
46.066216	252.381638
53.038647	339.524078
53.263611	41.830513
55.018383	46.794353
55.238434	24.164587
56.049873	344.626892
56.327969	33.653854
57.033421	611.417786
57.793549	36.816116
58.006966	44.756714
58.054298	57.786045
58.065125	20611.515625
58.074173	249.273758
58.391979	22.771362
58.485085	15.176008
58.586517	13.675721
58.729988	11.086152
59.049534	681.977966
59.180065	14.354959
60.657276	15.654718
61.029083	264.557373
68.188759	34.306473
69.03363	461.082977
71.01326	223.148376
71.04863	179.739319
71.072952	853.99762
73.028496	208.837967
81.033737	305.647705
83.048264	277.297638
84.080452	658.287964
85.028381	2478.838135
85.275795	17.247469
86.096367	10358.016602
86.105736	199.959457
86.742943	20.934923
86.751076	15.833919
87.008942	11.673649
87.043144	110.043648
93.068916	48.856392
95.049423	749.39447
96.767212	12.684199
97.028252	1395.092407
97.064835	287.266876
99.044151	114.367554
102.090248	94.303543
104.084572	71.698868
104.106834	6761.275879
104.714561	12.202285
105.084541	20.903522
105.529816	15.025243
109.028442	143.422485
111.043732	51.542564
121.064644	30.681183
123.043495	93.639771
125.059738	664.346863
127.038658	382.468048
141.05368	18.840097
143.072021	96.948326
145.047897	74.711792
149.058533	97.98011
158.11673	65.481232
167.06987	52.06134
190.143478	93.744453
230.137283	182.015274
248.148865	10439.578125
248.165573	130.82132
248.609344	12.938315
249.25769	20.032148
306.187866	121.024254
306.192627	739.400818
306.216919	26.1241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222156
PEPMASS=455.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163513 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C16H18N6O6S2/c1-6(17)11(23)20-16-18-7(5-30-16)9(21-28-2)12(24)19-10-13(25)22-8(15(26)27)3-4-29-14(10)22/h3,5-6,10,14H,4,17H2,1-2H3,(H,19,24)(H,26,27)(H,18,20,23)
INCHIAUX=GWYBZYSQGNYUGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222156
SCANS=10673
41.425232	12.272313
44.049965	633.163391
71.988335	47.929199
74.005806	165.257462
99.000206	71.33049
99.986526	170.204147
101.999107	168.057861
113.997879	133.702637
125.004799	401.681305
125.015717	107.635605
126.003349	70.187096
126.012611	1325.723755
128.008224	91.598518
141.000488	143.014435
144.011017	165.991653
156.023361	124.897858
156.031403	81.380341
166.028961	99.293945
178.059052	50.770004
183.035522	262.357605
183.04599	41.129051
199.995483	295.73407
210.017639	86.171814
225.045486	176.068115
227.006012	1156.423706
227.059158	81.861702
237.007645	41.241169
237.973175	84.368912
241.036575	336.647888
257.017944	113.049255
258.024628	474.677551
281.054077	149.820175
283.032318	111.967735
285.011566	643.750305
296.083221	93.013535
298.039948	575.763977
298.047211	227.844452
328.052307	79.358131
384.042999	304.963715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222157
PEPMASS=313.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaclomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(Cl)c(NS(=O)(=O)c2ccc(N)cc2)n1
INCHI=InChI=1S/C12H13ClN4O2S/c1-7-11(13)12(16-8(2)15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)
INCHIAUX=JQBLWVSZNZIWFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222157
SCANS=10674
26.34865	108.0
33.404087	20.0
39.022495	44.0
39.563972	42.0
40.028656	69.0
42.034569	1307.150757
42.042728	15.0
48.985359	73.0
53.038589	352.0
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63.34782	69.0
64.994705	88.0
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66.048622	53.0
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69.530754	51.0
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80.049263	1932.942993
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80.076141	11.0
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82.054436	146.0
85.301239	11.0
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92.035057	102.0
92.049454	13808.632812
92.06218	17.0
92.068207	12.0
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92.200874	21.0
92.3442	36.0
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93.04583	85.0
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102.010117	75.0
108.044273	9387.504883
108.053612	150.0
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117.021355	4430.123047
117.035622	59.0
119.015213	196.0
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121.665039	22.0
123.077553	88.0
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138.956879	112.0
139.893417	98.0
141.020279	1025.0
141.04567	22.0
142.000427	41.0
142.017273	45.0
156.01123	2065.379639
156.031494	127.0
156.840149	23.0
157.036896	81.0
157.823181	27.0
157.911972	118.0
157.923828	24.0
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157.994888	51.0
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158.047928	33580.0
158.062012	208.0
158.166687	62.0
158.293121	41.0
158.4216	21.0
158.492767	28.0
158.890457	59.0
158.943909	24.0
159.009262	48.0
159.043472	171.0
159.06868	45.0
159.179626	54.0
159.290619	33.0
159.312424	16.0
159.385788	34.0
159.449539	44.0
159.742905	21.0
164.375427	51.0
215.996292	20.0
219.993729	683.784485
359.506256	20.0
857.04187	82.0
890.602783	20.0
1118.933472	154.0
1245.335693	70.0
1251.412109	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222158
PEPMASS=313.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APC-104 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)N=c1ccccc1=C(N1CCNCC1)N2
INCHI=InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2
INCHIAUX=HESZUPIXRNZIOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222158
SCANS=10675
42.033775	218.321045
43.055336	93.364464
44.049053	196.621323
70.0653	1610.434814
71.059135	229.407074
77.039482	48.27623
90.033447	601.542786
99.00032	414.781281
123.994537	554.123291
126.009872	58.806591
164.048523	94.988663
165.055527	287.408966
172.099854	48.889786
191.058411	281.054718
192.068237	7044.894531
193.189651	19.351585
215.035309	50.021484
220.085403	59.048054
226.029785	255.637527
227.037308	4504.286133
227.055191	60.902279
229.053146	146.371536
235.109421	51.564537
244.064255	1070.713745
253.052597	1063.467285
268.065521	43.247196
270.079163	8309.12793
270.097046	65.58226
270.119446	38.590839
296.095245	2123.293945
313.107941	75.252861
313.121216	4838.438965
313.133179	213.348404
314.372772	13.837891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222159
PEPMASS=278.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pargolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCOc1ccccc1OCC(O)CNC(C)(C)C
INCHI=InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3
INCHIAUX=UFNAECVCKNHAKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222159
SCANS=10676
22.01112	165.0
24.877506	20.0
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29.316429	108.0
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56.049496	6710.696289
56.056343	478.080383
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56.987019	94.0
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57.070171	3865.55127
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74.059937	5519.759766
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136.036057	115.0
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139.063873	277.0
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144.054199	237.486481
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148.051834	984.0
148.06218	129.0
149.543152	44.0
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156.066132	93.0
157.064484	389.518616
159.04689	107.0
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166.059097	95.0
171.044479	70.0
183.087906	2167.153564
183.102264	179.0
183.959351	25.0
184.381378	25.0
185.943649	25.0
186.035751	27.0
187.076172	412.0
196.566101	12.0
221.115982	104.0
222.111893	749.743591
326.608795	20.0
422.409607	20.0
1294.282227	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222160
PEPMASS=310.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7275972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(C)C(O)(c1ccccc1)c1nc2ccccc2[nH]1
INCHI=InChI=1S/C19H23N3O/c1-13(2)20-14(3)19(23,15-9-5-4-6-10-15)18-21-16-11-7-8-12-17(16)22-18/h4-14,20,23H,1-3H3,(H,21,22)
INCHIAUX=PTFWIEPQFSAZJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222160
SCANS=10677
25.514494	11.0
25.71162	20.0
26.066435	11.0
26.598354	11.0
30.316368	11.0
38.065956	11.0
48.89856	11.0
63.485401	11.0
65.579735	11.0
70.075317	20.0
85.620667	11.0
86.096024	213.0
98.282112	11.0
144.583618	20.0
151.346283	11.0
175.387344	11.0
182.089539	11.0
185.453522	11.0
187.632965	11.0
188.416885	11.0
191.255997	11.0
192.570175	11.0
194.45787	11.0
204.034424	11.0
207.090134	70.0
207.630661	11.0
211.578018	11.0
218.775085	11.0
221.375305	20.0
223.079773	11.0
224.724854	89.0
224.746048	11.0
225.139435	11.0
232.417969	11.0
235.126709	20.0
237.831741	11.0
240.95192	11.0
246.937271	11.0
253.075989	11.0
258.148224	12.0
265.026978	11.0
265.037201	11.0
340.213104	20.0
342.802063	11.0
343.081299	11.0
343.465424	11.0
349.898926	11.0
350.416168	11.0
350.769073	11.0
355.811218	11.0
361.187775	11.0
373.808868	11.0
388.687714	11.0
391.143951	11.0
392.13858	11.0
426.927887	11.0
435.341522	11.0
442.118347	11.0
472.285065	11.0
492.19162	11.0
513.078125	20.0
520.289612	11.0
524.813354	11.0
543.265076	12.0
546.550049	11.0
548.225647	11.0
567.140808	11.0
573.411804	11.0
577.797913	11.0
638.478943	11.0
643.0271	11.0
668.606689	11.0
676.900818	11.0
679.371216	11.0
702.256531	11.0
709.508667	11.0
723.018188	11.0
729.553467	12.0
738.506409	11.0
739.889893	11.0
745.728638	20.0
764.128967	20.0
791.071655	11.0
798.119873	20.0
865.121033	20.0
877.136414	11.0
899.794373	11.0
907.291382	11.0
911.629944	11.0
920.967285	11.0
923.027527	11.0
942.733643	11.0
972.830017	11.0
988.114807	20.0
1033.189087	11.0
1059.44397	11.0
1059.587036	11.0
1266.877563	20.0
1284.536743	20.0
1288.502686	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222161
PEPMASS=292.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1S)-N-TERT-BUTYL-4,4-DIPHENYLCYCLOPENT-2-EN-1-AMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)C1
INCHI=InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3
INCHIAUX=QMTVTICJRCJOFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222161
SCANS=10678
23.627947	21.125439
41.038567	60.302963
53.692204	53.292877
55.930817	43.387138
57.070198	778.922607
65.038681	2358.578857
65.093079	19.296408
74.096107	378.236511
77.039131	530.385803
77.049507	13.213668
90.970001	87.289207
91.004364	29.230295
91.041908	61.964108
91.053955	58155.335938
91.06572	668.645447
91.3312	69.898224
91.337685	54.592678
91.470413	28.525299
91.630875	36.114937
91.647301	12.123204
91.865356	23.945534
91.933052	23.7969
91.958748	23.573858
92.046417	28.659906
92.256874	14.828569
92.339668	10.024643
92.470207	15.820168
94.62281	11.780707
103.054077	2048.610352
115.053787	7351.769531
115.062294	90.023926
115.067581	59.398823
117.069717	3405.833984
128.062073	125.703369
141.069809	10380.654297
142.66626	11.341561
153.072266	47.058266
154.075577	74.308853
165.069443	102.554626
178.077927	1898.962524
178.089432	94.485008
189.06636	120.582993
190.075119	172.551804
191.084885	2268.184326
191.095963	47.962482
202.080414	308.726807
203.084473	1120.373291
204.093048	6210.413086
204.107071	46.223782
216.085541	69.181808
217.101471	615.339478
218.109711	324.892853
219.116592	11249.851562
219.135849	42.301914
220.006805	29.890079
220.148941	30.581387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222162
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222162
SCANS=10679
69.069557	473.677551
86.096069	696.308655
141.057541	116.049576
142.071289	134.945465
169.053177	61.750328
172.065384	63.751213
177.033829	1457.594849
179.032486	43.304886
180.01709	70.551765
205.031891	216.695068
205.040329	1111.174072
207.03949	183.507706
213.081223	45.918797
220.050171	110.203949
234.040298	99.474297
248.058624	17088.519531
248.076935	119.561111
249.28186	58.319763
250.067139	75.433273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222163
PEPMASS=507.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=115931-65-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c2N(C(=O)CN3CCN(Cc4ccccc4)CC3)CC=C(c3cc(C(F)(F)F)ccc3)n2nc1
INCHI=InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2
INCHIAUX=KVRVFYBZHKPBDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222163
SCANS=10680
65.039299	86.425209
69.044426	27.472134
70.064835	221.06015
71.060112	25.677891
83.060211	103.646523
84.068047	708.930969
85.079018	28.431507
91.0541	3616.169434
91.064095	108.271042
97.076302	583.583984
99.091766	369.322113
101.106995	37.123173
117.071625	40.691521
125.070168	27.450443
132.080963	73.480705
134.096863	35.005894
146.096237	56.548607
146.104752	20.247801
189.138702	637.246582
189.48494	11.166814
303.082581	15.512642
374.121185	53.365334
381.132263	16.176615
415.138275	42.132549
415.151276	149.423172
507.191956	18.325716
507.209564	624.491028
507.215088	177.378769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222164
PEPMASS=484.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ROPITOIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1
INCHI=InChI=1S/C30H33N3O3/c1-36-27-15-13-26(14-16-27)30(25-11-6-3-7-12-25)28(34)33(29(35)31-30)20-8-19-32-21-17-24(18-22-32)23-9-4-2-5-10-23/h2-7,9-16,24H,8,17-22H2,1H3,(H,31,35)
INCHIAUX=QAKVGHCHHKKDBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222164
SCANS=10681
22.915506	11.0
23.633795	11.0
27.02776	11.0
27.612249	11.0
30.963173	11.0
34.082863	20.0
34.749943	11.0
41.999966	11.0
42.9375	11.0
47.079483	11.0
52.93684	11.0
56.013069	67.0
68.049667	81.0
68.267509	11.0
77.037498	73.0
80.384232	11.0
84.082787	111.0
84.525497	11.0
91.052887	275.0
91.054962	337.0
91.202209	11.0
95.352135	11.0
98.098473	89.0
104.049942	687.0
105.923859	68.0
112.228584	20.0
115.053047	126.0
115.817467	11.0
121.064896	968.127258
121.947586	11.0
122.522346	24.0
125.41291	11.0
130.737839	11.0
134.05394	131.0
134.061813	213.0
135.045013	88.0
144.081711	109.0
150.100662	92.0
160.629471	56.0
162.06189	95.0
162.125	297.0
177.381454	11.0
200.145081	107.0
202.160995	57.0
212.106384	217.0
213.391235	59.0
215.083145	194.0
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224.10759	1063.824341
224.120178	140.0
225.040466	22.0
226.11377	52.0
238.085938	421.0
238.103104	12.0
239.097778	28.0
239.284805	26.0
239.822037	11.0
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246.168869	208.0
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263.709259	11.0
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279.58606	11.0
280.131592	931.293579
280.139771	147.706406
280.158875	141.0
281.177155	30.0
294.731262	132.0
294.89035	53.0
295.081879	68.0
295.133575	373.394257
295.143677	3682.549561
295.176331	98.0
296.272888	14.0
297.328125	32.0
298.94986	11.0
302.520569	97.0
303.671722	11.0
309.192383	11.0
322.432709	103.0
323.127747	375.357208
323.139465	2928.866943
324.158173	58.0
324.596619	12.0
328.359619	11.0
401.335785	11.0
422.538727	11.0
444.44632	11.0
446.169769	20.0
472.175842	11.0
474.225739	11.0
484.260468	4447.025391
484.294128	137.0
485.465454	58.0
487.623749	11.0
487.811066	13.0
487.901245	48.0
488.595337	20.0
489.220428	20.0
496.546265	71.0
506.139587	112.0
529.906006	11.0
536.390137	11.0
560.829834	11.0
571.307617	11.0
583.717529	11.0
590.033508	11.0
607.868164	11.0
1028.051147	72.0
1107.311157	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222165
PEPMASS=439.012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE5688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1c(OC(F)(F)F)cc(C(=O)O)cc1
INCHI=InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
INCHIAUX=NWQGDIBCFLDHDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222165
SCANS=10682
21.678589	11.0
23.646013	11.0
30.893295	11.0
35.71574	11.0
44.013451	113.0
45.701698	11.0
49.537632	11.0
51.466225	12.0
80.046631	11.0
94.306	11.0
96.108185	11.0
105.66539	11.0
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113.617172	11.0
114.442329	11.0
115.256981	11.0
128.698624	11.0
136.672455	11.0
146.503021	20.0
151.957458	11.0
154.961472	11.0
174.963287	121.0
174.975891	2953.20752
174.988174	176.818329
176.03273	111.0
176.932007	123.0
176.971069	119.0
192.002411	2580.0
192.125809	11.0
192.914688	47.0
193.303177	34.0
193.99678	256.0
194.37027	31.0
203.03508	112.0
203.048508	11.0
203.843781	30.0
204.029083	313.0
237.425003	11.0
252.436768	11.0
270.113739	20.0
276.427887	11.0
289.392609	11.0
316.325104	20.0
352.276764	11.0
361.546051	11.0
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372.983368	11.0
389.778412	11.0
442.580811	11.0
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461.682312	11.0
467.097626	11.0
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486.687805	11.0
517.441833	11.0
539.245728	11.0
543.645874	11.0
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573.682678	11.0
635.24469	11.0
647.479492	11.0
678.650879	11.0
753.227356	11.0
767.954285	11.0
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802.652161	11.0
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872.787964	11.0
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896.93219	11.0
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970.754028	11.0
1001.430115	11.0
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1137.15332	11.0
1138.022095	11.0
1140.75769	11.0
1240.075806	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222166
PEPMASS=455.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FENTICONAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)cc1
INCHI=InChI=1S/C24H20Cl2N2OS/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20/h1-14,17,24H,15-16H2
INCHIAUX=ZCJYUTQZBAIHBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222166
SCANS=10683
69.044838	3126.878906
77.039276	689.694641
81.045242	843.769653
90.045837	170.663559
115.05452	486.502594
121.01075	153.096268
122.018097	241.586441
123.080299	47.122154
125.015724	100.235504
137.014023	102.526917
153.071625	93.779503
155.085434	939.442566
165.069183	1382.609741
167.084793	6000.958008
170.978165	152.488098
171.026657	212.944092
178.07959	108.736542
184.033905	2484.665527
197.042236	499.250519
199.037506	69.126297
199.057693	68267.804688
199.074448	246.458069
199.467484	65.65892
200.007339	12.31263
200.074646	270.723816
200.58046	25.186337
201.053253	1043.9823
213.04837	161.528992
239.015213	56.438923
248.017303	240.59938
255.009995	65.734474
267.096039	499.54071
278.977173	95.68737
357.025635	239.883728
455.075378	8013.613281
457.072418	3299.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222167
PEPMASS=337.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nuvenzepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(C(=O)N2c3ccccc3NC(=O)c3c2nccc3)CC1
INCHI=InChI=1S/C19H20N4O2/c1-22-11-8-13(9-12-22)19(25)23-16-7-3-2-6-15(16)21-18(24)14-5-4-10-20-17(14)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,21,24)
INCHIAUX=HPKYRXAEGNUARA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222167
SCANS=10684
28.996246	63.048199
31.544592	19.838739
39.022743	194.619919
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67.054283	1081.035522
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70.06514	10341.125977
70.073425	272.049988
78.034561	108.639793
79.05513	750.74762
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80.049637	438.123566
81.070305	418.088837
82.064804	1788.704468
91.054825	442.016663
92.05024	990.480347
93.057358	6192.463379
95.049591	501.037689
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98.030037	35.105755
98.060265	4067.359863
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98.096504	22463.523438
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106.064804	2092.333984
108.080605	15909.136719
108.089401	145.476471
111.068466	610.039734
111.312012	10.453403
126.075119	118.906807
126.091133	43320.371094
126.104393	422.035309
126.112953	92.354958
126.745071	25.36021
127.77829	16.465965
157.077148	89.720421
212.081909	1461.268799
338.171692	146.050247
524.813293	10.453403
539.931641	10.453403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222168
PEPMASS=325.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JAK3-IN-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)CC#N)C12CCCN(c1c3cc[nH]c3ncn1)C2
INCHI=InChI=1S/C17H20N6O/c1-12-9-23(14(24)3-6-18)17(12)5-2-8-22(10-17)16-13-4-7-19-15(13)20-11-21-16/h4,7,11-12H,2-3,5,8-10H2,1H3,(H,19,20,21)
INCHIAUX=YAGUGWDMCPHBFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222168
SCANS=10685
39.023521	34.254154
41.038708	95.233322
42.033699	55.065578
44.050121	140.117188
54.035027	74.573311
55.054356	397.296021
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58.065704	393.113281
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80.049583	496.649689
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81.044319	107.191238
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81.069672	170.160782
82.065239	1097.836304
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94.070007	38.930965
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124.111938	3848.927979
124.123306	121.755905
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133.062408	737.273438
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134.095596	75.707016
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136.050842	61.286533
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143.061203	51.775478
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150.091248	128.891602
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159.066162	535.708496
159.077515	82.575119
160.085678	571.700928
161.046143	51.572029
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170.073196	70.178406
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171.07843	40.40657
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173.082428	712.540405
173.095001	151.30542
173.113052	67.896797
174.094879	60.287052
175.096863	286.554565
183.075333	70.541122
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184.086426	179.801376
185.082001	657.702148
186.090042	89.326691
186.096527	76.80912
186.102631	163.149643
189.07637	46.383846
191.117111	251.993683
197.084381	68.363876
198.091049	50.135761
199.098007	651.347717
201.113815	815.533691
201.127701	79.053009
208.085403	39.552532
209.093903	47.575226
210.103958	58.71846
211.093216	54.585697
211.099533	116.654526
213.113464	1568.561646
225.113907	135.780441
227.129807	566.315613
228.137604	1879.441895
228.158371	57.696896
229.144226	2561.447754
233.135559	58.184898
240.125961	60.825272
241.144669	15040.036133
241.162659	98.565155
242.113785	35.458935
255.123917	58.681503
256.156006	142.48761
258.170532	3636.215088
259.167603	167.531448
259.18103	36.542622
284.149353	130.160141
285.146759	36.544659
297.181915	107.298889
308.149323	60.229908
325.177002	13039.477539
325.194427	69.928719
325.203003	48.16785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222169
PEPMASS=507.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=451492-95-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc2c(cc1C#CC(C)(C)N1CCN(C)CC1)ncnc2Nc1cc(Cl)c(F)cc1
INCHI=InChI=1S/C27H28ClFN6O/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32)
INCHIAUX=ZAJXXUDARPGGOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222169
SCANS=10686
55.018822	112.836205
58.065834	119.053047
69.033188	22.812744
99.092567	42.937012
101.107193	770.525513
141.137894	36.647118
183.96788	19.970629
210.090073	30.937788
237.102707	64.179077
262.097382	51.709732
353.098267	94.878494
355.101715	45.22654
367.073883	468.069855
379.07605	70.49894
392.082062	35.268566
405.083405	14.892175
407.10675	1195.457031
409.097443	15.224445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222170
PEPMASS=443.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)
INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222170
SCANS=10687
22.785667	23.212427
57.07	297.41983
77.038368	321.192444
103.054977	101.854012
117.070969	91.288216
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127.05481	87.08271
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157.051498	88.359322
172.045486	62.325935
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173.05928	45.932224
173.098541	23.736736
173.36647	29.471352
173.463684	24.540342
173.519684	19.528738
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184.076218	315.662476
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295.088531	76.210754
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315.083801	18.151583
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324.123138	332.394318
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325.811157	16.239822
326.689392	20.284155
343.126526	47.963882
343.14386	3857.143311
343.163757	65.244286
369.118591	130.450821
370.124756	62.845005
387.132172	64.057014
399.20697	6034.969727
399.230865	56.484623
399.243011	25.633352
399.251556	16.200132
400.239014	47.067909
443.189606	37.935169
504.956604	10.294988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222171
PEPMASS=434.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lubeluzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2cc(F)c(F)cc2)CC1
INCHI=InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3
INCHIAUX=OZFSWVOEXHGDES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222171
SCANS=10688
27.005436	31.569471
30.771223	25.742426
37.006874	51.535282
39.02462	62.266785
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122.096855	129.586212
124.112305	319.265839
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127.098511	606.434875
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131.030258	141.618073
131.052597	18.757256
136.020737	379.996826
138.092224	43.904266
140.106918	1025.12146
141.050766	450.653046
141.057053	78.322357
143.029907	424.876251
150.023697	79.848824
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177.046326	160.280045
216.083725	601.335815
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252.121094	67.465912
268.11438	448.210815
270.129669	19219.867188
270.148071	58.663532
270.384491	17.432619
272.126923	13.479354
272.642151	12.254539
434.170441	745.303467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222172
PEPMASS=402.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amperozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)
INCHIAUX=NNAIYOXJNVGUOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222172
SCANS=10689
42.034809	165.615967
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288.156219	1178.694458
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331.220581	175.73468
331.326141	10.758421
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332.187958	29.638966
332.337433	25.264824
332.344696	15.422035
332.523438	16.048332
332.685486	13.386426
332.81308	12.677393
332.997833	23.357426
333.213898	62.996704
333.389374	11.092759
333.537994	10.545678
334.024658	15.631718
357.178955	343.83905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222173
PEPMASS=569.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163648 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NCCN2CCCC2)cc(C(=O)C(C)(C)C)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
INCHI=InChI=1S/C27H37BrN8O/c1-18-20(29-7-10-34-8-5-6-9-34)15-19(23(37)27(2,3)4)16-21(18)35-11-13-36(14-12-35)26-22-24(28)32-33-25(22)30-17-31-26/h15-17,29H,5-14H2,1-4H3,(H,30,31,32,33)
INCHIAUX=KJCGYCVLJYQTSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222173
SCANS=10690
69.070526	106.780647
98.096611	2423.5271
98.106628	110.369171
571.233704	390.635773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222174
PEPMASS=529.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222174
SCANS=10691
200.032303	17.340815
254.013931	13.356871
254.019531	93.120567
449.247406	12.181624
457.143677	60.937893
457.152588	129.948624
457.160156	12.51611
529.19812	22.281404
529.207275	449.471405
529.219177	26.20784
530.216736	26.652479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222175
PEPMASS=507.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 28654 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(OP(=O)(O)O)cc2)OC(C)C(C)O1
INCHI=InChI=1S/C25H35N2O7P/c1-15(2)21-8-7-9-22(16(3)4)23(21)27-24(28)26-14-25(32-17(5)18(6)33-25)19-10-12-20(13-11-19)34-35(29,30)31/h7-13,15-18H,14H2,1-6H3,(H2,26,27,28)(H2,29,30,31)
INCHIAUX=WUEHURHTEPWPPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222175
SCANS=10692
43.01923	17.627529
73.064163	30.375721
89.037338	12.656686
106.065376	17.933868
107.049744	110.003471
116.049179	1094.226318
117.034431	21.863062
123.042915	12.211477
132.04393	63.808281
133.102783	12.9017
134.060013	438.920319
135.04332	17.111097
136.111923	62.39991
144.056412	46.979233
145.040268	13.391315
146.516327	10.973653
162.12822	10.095881
175.016235	72.062256
178.159256	376.016815
178.163834	32.726711
186.128937	15.150606
187.016541	152.24762
196.011978	10.086862
196.017517	60.206173
200.996109	48.484749
214.020798	13.892241
214.026733	1248.618408
215.010666	433.442291
215.014984	20.217392
215.036774	23.225262
232.036911	1797.351318
232.04628	12.584605
232.058548	13.134397
232.070221	14.401566
233.021729	21.0767
258.015747	24.033321
287.069275	30.57744
304.090637	16.37756
304.0961	11.172802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222176
PEPMASS=524.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRG-3332 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C
INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34)
INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222176
SCANS=10693
41.039192	327.048248
44.049358	154.59964
57.070004	12306.34668
57.079205	98.698448
70.0653	652.155518
85.064545	868.515015
128.061539	83.780151
128.106339	135.729446
130.063126	324.457123
137.059631	165.740662
143.072998	89.40432
143.106567	7834.746094
143.190796	17.160728
144.076782	34.610844
154.065781	120.839752
155.073578	204.138596
157.088669	1274.903687
169.083878	103.442871
170.096756	2285.731445
170.110352	52.161945
172.11142	728.843445
182.11879	191.71994
184.075455	921.999695
186.093292	344.97641
196.075684	159.827133
196.110901	337.776031
198.093094	217.929413
198.128387	957.492859
208.133087	1205.86438
208.148743	48.939087
212.108368	12.186441
213.102524	1275.573364
214.087296	1180.636108
216.139038	1064.935303
224.107468	842.403381
240.105438	11.689058
241.133804	1871.031982
242.063431	26.353233
242.109619	91.717987
242.117798	10379.606445
242.154831	22.809937
242.971786	21.138247
259.144348	793.131531
284.175873	69.219147
285.158386	460.254669
300.195709	492.781464
315.173889	275.766022
326.176483	460.27002
343.187897	151.223755
343.201447	24129.087891
343.223389	295.850555
344.190155	37.633224
345.216187	130.680298
369.215881	115.729683
386.244629	793.407288
386.259583	31.117949
421.213959	72.51638
422.223114	77.155464
422.243988	203.864334
423.227722	815.721802
440.254456	63.095989
507.288422	127.662537
509.296844	43.734482
524.312561	2645.898193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222177
PEPMASS=546.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KRG-3332 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(c1)ccn2CCCOC(=O)C(C)(C)C
INCHI=InChI=1S/C30H41N3O5/c1-6-36-25-10-7-8-11-26(25)37-17-13-32-21(2)18-22-19-23-12-15-33(27(23)24(20-22)28(31)34)14-9-16-38-29(35)30(3,4)5/h7-8,10-12,15,19-21,32H,6,9,13-14,16-18H2,1-5H3,(H2,31,34)
INCHIAUX=CTMYLDUPTAZFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222177
SCANS=10694
155.070206	14.925248
195.050522	22.708893
338.16275	42.455215
408.22522	257.963837
546.294739	839.325073
547.309998	89.56234
547.313416	52.72858
562.226868	17.634089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222178
PEPMASS=547.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222178
SCANS=10695
109.104378	54.16457
251.123795	30.036707
312.084076	593.95282
355.090424	2380.212891
355.110809	53.727032
547.133972	158.889725
548.129333	87.642448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222179
PEPMASS=525.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tbc3342 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)NC(CSCc1ccccc1)CSc1ccccc1)c1cc2c(cc1)OCO2
INCHI=InChI=1S/C27H28N2O5S2/c30-26(31)14-23(20-11-12-24-25(13-20)34-18-33-24)29-27(32)28-21(17-36-22-9-5-2-6-10-22)16-35-15-19-7-3-1-4-8-19/h1-13,21,23H,14-18H2,(H,30,31)(H2,28,29,32)
INCHIAUX=PDGIENBVJWBSNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222179
SCANS=10696
23.165798	11.0
27.197863	20.0
35.341278	11.0
43.017811	94.0
47.624187	20.0
53.037445	97.0
55.485363	11.0
56.049515	107.0
56.373337	11.0
64.032188	11.0
69.697182	11.0
71.050293	160.0
71.109879	11.0
73.063393	92.0
76.220779	11.0
77.106384	11.0
85.028748	77.0
85.440552	11.0
88.433716	20.0
90.45977	12.0
91.053879	741.0
91.658752	11.0
93.070068	119.0
95.812782	12.0
96.020439	133.0
104.243019	11.0
115.088432	11.0
116.480988	11.0
117.069923	56.0
122.103729	95.0
123.037476	98.0
123.044159	321.0
123.081032	265.0
123.11763	97.0
123.721344	65.0
125.040306	11.0
135.116196	97.0
136.080032	28.0
138.065933	115.0
149.042282	73.0
149.107483	96.0
151.037277	204.0
159.114243	117.0
161.093613	110.0
164.053391	102.0
187.108398	32.0
189.06636	124.0
190.100052	94.0
216.13942	109.0
219.09346	86.0
222.526505	12.0
223.098541	127.0
225.071091	32.0
242.094238	108.0
242.184662	77.0
243.955032	11.0
247.122406	57.0
248.717468	12.0
248.975128	11.0
265.108795	125.0
267.109772	48.0
278.180206	77.0
280.621735	11.0
281.13501	88.0
295.154724	77.0
323.157532	120.0
326.881348	11.0
328.872101	11.0
335.222717	62.0
337.192535	84.0
339.168091	83.0
343.20639	63.0
350.498505	11.0
362.945038	20.0
363.181458	60.0
376.190338	83.0
377.223724	124.0
384.377075	11.0
387.153381	11.0
389.266937	98.0
391.209198	57.0
392.216339	92.0
395.208069	88.0
398.054504	52.0
429.30014	136.0
436.548309	20.0
450.29068	82.055557
463.263031	95.0
467.291107	104.0
479.33902	72.0
523.29248	86.0
525.176758	59.0
525.302795	94.0
525.341919	112.0
527.205139	28.0
545.859985	20.0
588.782837	20.0
782.050598	20.0
842.523804	20.0
1254.542114	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222180
PEPMASS=543.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL157149 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222180
SCANS=10697
27.930075	11.0
28.156301	11.0
28.306513	11.0
32.359406	11.0
69.044418	111.0
81.070045	68.0
87.521828	105.0
90.495628	11.0
99.079369	99.0
100.140579	12.0
105.258934	11.0
123.077553	123.0
128.050873	54.0
137.095093	84.0
146.25029	11.0
148.415939	24.0
150.173782	11.0
154.398911	11.0
209.149719	64.0
238.054626	11.0
294.297302	21.0
296.094482	88.0
327.790649	11.0
365.715057	11.0
366.25589	20.0
420.475006	11.0
440.983032	11.0
462.952057	11.0
463.08725	11.0
468.551544	11.0
544.744995	11.0
545.342712	84.0
603.508057	11.0
606.289246	11.0
616.292236	11.0
653.311462	11.0
672.054993	20.0
690.749939	11.0
719.003357	11.0
732.900146	11.0
770.777283	11.0
803.595703	11.0
862.997314	11.0
901.151672	11.0
935.168091	11.0
999.264282	11.0
1054.929565	20.0
1127.407959	11.0
1145.813354	11.0
1153.524536	20.0
1163.512695	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222181
PEPMASS=521.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL157149 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222181
SCANS=10698
42.033798	124.979195
43.017811	58.177605
57.043945	149.299713
65.038338	66.190102
69.044624	5265.160645
69.056633	65.380875
69.621742	25.173409
77.038551	259.38324
83.084549	46.180748
90.045471	85.510109
91.054131	17600.115234
91.063118	85.591995
91.131577	14.620745
91.192108	24.402264
91.960915	25.320967
92.066559	67.402031
93.069527	427.486542
103.054382	2095.735352
104.048035	134.29686
104.06189	3013.776855
105.069412	66.568382
111.001678	90.096977
117.044434	113.294243
117.056786	1287.544922
117.068748	60.681698
118.054176	92.413399
118.064873	8148.175293
118.07309	151.154816
119.063835	86.198296
119.868301	24.452398
120.040321	30.838026
120.080627	7084.319824
120.090919	157.162415
125.014977	482.902161
127.025124	72.089676
128.049454	846.639832
130.065109	131.238876
132.0784	152.809448
138.010681	1282.722778
140.006943	159.885422
140.024872	392.626434
143.030746	262.53064
143.06073	583.724792
144.068192	1763.601074
145.02562	6109.885254
145.040146	103.412804
146.034561	92.959114
146.056625	49.525932
149.013916	109.350746
152.013611	1441.922485
152.024429	184.641754
157.075714	180.610184
159.091904	2403.627441
159.10347	110.644073
160.087875	88.341362
163.036209	680.647156
163.04631	52.889233
165.021973	531.25647
165.070618	112.515678
166.077179	180.079605
173.031937	4628.295898
173.049377	19.117435
174.026505	61.800697
174.102692	39.812893
174.738983	21.569954
175.114075	292.613983
178.078903	51.900082
179.036804	534.446167
181.032349	92.146851
182.325119	30.575251
192.091644	70.782784
193.088776	6381.096191
193.096283	129.297897
193.100784	82.273949
201.046631	499.745117
207.042175	73.300598
208.988297	2935.588867
213.047226	30.091946
214.042282	30.146729
222.117752	75.728287
227.051682	476.250153
227.060349	56.65749
228.057938	10995.9375
228.282974	30.858269
240.054108	196.305527
240.059525	486.549744
242.052948	42.943825
255.06842	445.583221
256.06543	54.470318
256.076538	5127.39502
257.017548	44.741646
257.084045	26375.591797
257.101593	157.003357
257.270782	14.535475
258.073822	303.584595
258.786041	17.970743
259.095367	56.168678
259.320435	36.813293
265.0242	113.084854
269.089355	106.537262
281.071472	2908.795654
283.068237	699.755676
291.191772	24.713835
294.05484	39.420738
296.094055	1762.028564
312.114258	86.102524
333.048126	60.337559
353.056458	353.170654
459.30957	35.655479
490.056549	113.939209
490.061493	140.129608
519.333618	62.821377
519.361694	32.3717
521.082764	204.626602
521.102295	2533.458984
521.12854	117.608864
521.338196	56.859978
523.100525	437.562592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222182
PEPMASS=299.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sdz ICT 322 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)c3c[nH]c4ccccc34)CC1C1OC12
INCHI=InChI=1S/C17H18N2O3/c1-19-13-6-9(7-14(19)16-15(13)22-16)21-17(20)11-8-18-12-5-3-2-4-10(11)12/h2-5,8-9,13-16,18H,6-7H2,1H3
INCHIAUX=NVYPANNIKFKQTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222182
SCANS=10699
22.41258	139.0
23.27063	103.0
24.626053	109.0
24.732262	134.0
33.74361	109.0
35.210659	108.0
39.013641	101.0
41.029388	95.0
42.023674	113.0
42.027393	233.0
44.040623	1033.0
51.145897	105.0
54.034885	108.0
55.048466	417.0
56.042824	373.0
57.026882	208.0
58.02177	99.0
60.038548	123.0
63.015354	143.0
63.019871	181.0
65.574745	90.0
67.038055	113.0
67.049652	2401.795166
68.044815	1197.0
69.05336	325.0
69.065346	292.0
70.05983	1003.718506
72.040077	1645.0
74.057671	103.0
75.504318	122.0
77.013191	99.0
77.035248	342.0
79.050293	1159.0
80.04567	517.0
81.029495	1288.35022
81.053856	199.0
81.057335	186.0
81.066872	1475.0
82.012939	91.0
82.024323	106.0
82.051353	128.0
82.062759	1829.997559
86.057388	111.0
88.075554	80.0
89.036201	4197.962891
89.775955	136.0
90.050011	97.0
91.051437	174.0
93.031502	92.0
93.055748	161.0
94.062958	5052.022461
94.070648	116.0
95.045113	107.0
95.077271	78.0
95.081863	92.0
96.07843	122.0
97.049805	3419.0
97.06324	136.0
97.080261	123.0
99.042313	222.0
100.074387	84.0
103.053375	104.0
106.063087	90.0
107.051689	182.0
107.072037	261.0
108.07972	1739.0
109.063614	118.0
109.070175	170.0
110.04837	124.0
110.058434	349.0
110.094849	15274.0
110.107307	277.0
110.295662	136.0
110.467278	96.0
111.107071	119.0
114.090347	114.0
115.958466	92.0
116.024437	104.0
116.04805	28795.306641
116.061172	469.388885
120.080231	1034.0
123.064568	127.0
124.199722	81.0
128.106339	203.0
131.746689	106.0
136.07225	83.0
138.080292	217.0
138.090942	14055.701172
139.157196	98.0
141.80925	117.0
143.63118	153.0
143.879745	106.0
143.949463	169.0
144.019196	160.0
144.029205	221.0
144.043915	142031.0
144.058502	1665.0
144.153122	88.0
144.392517	96.0
144.666428	98.0
144.67981	98.0
144.811996	82.0
145.254532	97.0
149.295273	126.0
156.086502	252.0
156.101456	50068.0
156.116623	329.835602
156.183731	79.0
157.119446	211.0
157.133224	90.0
157.428696	97.0
224.108459	91.0
271.682953	102.0
299.129944	240.641403
299.13916	8330.358398
299.159668	117.0
300.156891	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222183
PEPMASS=349.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ME-344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1
INCHI=InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3
INCHIAUX=QVCAATSEPLQVBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222183
SCANS=10700
77.03508	1164.986572
79.051094	1061.92395
83.009445	254.306381
107.029686	21.485165
107.047737	6269.683594
107.060883	29.793785
119.047768	102.416763
121.063446	56.88308
125.058769	92.509964
131.047485	351.483002
137.059662	597.668701
149.059692	111.825333
153.07016	44.883419
165.071838	27.394814
179.082718	65.227524
183.080551	36.174053
197.096207	67.865143
201.092438	88.274284
211.073441	35.438416
225.091141	216.391129
229.085007	165.474899
243.10144	190.70372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222184
PEPMASS=315.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ns-398 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
INCHIAUX=KTDZCOWXCWUPEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222184
SCANS=10701
52.023266	425.975494
55.047737	1689.6073
68.045021	89.055344
79.037895	3994.370361
79.048683	67.062691
83.082359	115.78109
95.036766	114.370224
96.042061	247.778641
107.035194	4740.039551
107.986099	17.103329
109.051262	121.214012
124.037521	574.506104
137.034317	5073.34668
138.05455	13.894221
153.029343	134.038177
154.037643	2770.805664
216.020981	2950.248535
216.040161	26.052889
233.022598	1662.618286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222185
PEPMASS=558.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163164 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Br)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C25H21BrClN3O3S/c26-19-6-7-20(18-4-2-1-3-17(18)19)28-24(32)15-9-11-29(12-10-15)23(31)14-30-21-13-16(27)5-8-22(21)34-25(30)33/h1-8,13,15H,9-12,14H2,(H,28,32)
INCHIAUX=IHTIRJKBBJEGHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222185
SCANS=10702
56.042942	69.536545
84.078087	496.858704
94.062943	236.281494
112.075249	1040.477661
169.98204	869.384705
171.977539	313.391876
197.97731	1971.280273
199.973511	323.692078
225.972763	898.664124
227.97113	324.395538
333.059326	233.935318
335.051758	82.390305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222186
PEPMASS=499.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3787155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
INCHI=InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)
INCHIAUX=FNUIAXIWDUBUGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222186
SCANS=10703
68.991241	148.033539
70.06076	2518.136963
77.034836	152.154312
78.036705	73.681198
84.077705	680.334351
91.051697	506.359039
115.05275	1013.545593
117.05584	81.29966
117.06916	649.329346
118.063965	414.20163
119.050278	76.562302
120.042961	243.216797
121.047012	112.545898
122.059128	305.093689
130.064682	107.127357
133.063995	1060.608643
134.066574	213.539139
135.066559	314.522644
147.103302	109.400986
161.059387	1599.413208
162.063766	92.837898
176.029709	120.653366
179.015869	106.95887
188.027588	246.432892
189.040436	519.798706
189.06572	330.941376
190.048462	230.08223
191.055756	1434.144653
203.851288	101.463631
203.880585	56.535683
203.944962	88.418747
203.978989	110.973442
203.998764	95.936394
204.020157	221.540756
204.031403	279.117645
204.048218	417.696136
204.063599	625026.3125
204.080688	43333.289062
204.186462	280.947266
204.356781	86.718201
204.421783	19.05633
204.465378	20.259027
204.477402	1126.912598
204.48671	1772.048462
204.639938	20.152819
204.770996	46.249641
204.807037	34.950832
204.857117	47.659184
204.874741	32.317917
204.923126	54.337124
204.988983	33.514282
205.010284	200.577698
205.022324	23.579639
205.034393	20.13821
205.052887	62.049274
205.083771	93.890465
205.096695	15.051014
205.199493	10.49288
205.220673	19.914837
205.240067	40.280075
205.254395	37.241371
205.281937	44.514271
205.341293	38.97847
205.454605	58.979427
205.472626	21.888191
205.498444	11.012772
205.604889	32.900963
205.695953	30.764574
205.713486	16.32729
205.733047	56.517323
205.763931	23.510151
205.788712	21.161459
205.800186	55.959084
205.833008	25.039772
205.839874	35.096478
206.028519	30.470001
206.044052	46.518768
206.160751	41.295769
206.172852	10.210972
206.182098	13.030052
206.246613	12.823211
206.267624	24.992083
206.796509	16.233841
216.065506	64.615875
218.078598	706.299927
230.078369	1144.637817
231.083908	290.182892
232.092499	131.106277
236.076508	256.131195
258.097076	271.841339
259.110657	85.264732
271.108093	266.952545
272.112366	278.207245
273.120819	3914.87793
274.128998	34419.125
274.14035	59.41679
435.190613	76.256462
481.139679	176.436752
499.150208	1232.713501
500.154877	435.095917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222187
PEPMASS=478.984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=212631-79-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222187
SCANS=10704
39.012287	110.978905
53.031422	258.201233
55.047615	5749.67627
55.056293	139.259232
239.013763	96.994728
245.049759	192.873444
249.014252	45.534275
264.932495	80.365112
265.009583	41289.070312
265.030548	137.741196
265.286987	39.862476
266.870239	30.904663
271.103027	305.688049
278.01767	574.911438
280.016418	305.237793
291.022522	120.465721
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304.034241	72.132248
311.038696	180.952545
337.05307	71.11116
352.078247	78.862061
391.913788	4421.04834
403.915863	355.598602
405.909027	47.645435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222188
PEPMASS=469.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159582 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C21H13Br2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3
INCHIAUX=PWPOWCIBUMEVEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222188
SCANS=10705
21.843843	128.0
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101.036743	218.0
117.084236	126.0
118.010605	26.0
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127.040932	88.0
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127.066986	225.460297
127.07457	98.0
127.136543	32.0
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127.771339	26.0
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128.117767	34.0
128.36322	12.0
128.450439	24.0
128.555481	25.0
130.846832	123.0
145.063965	2595.791748
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154.877258	124.0
155.019974	27.0
155.033676	85.0
155.04892	36391.8125
155.060623	4907.02002
155.078644	15.0
155.133423	12.0
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155.654221	43.0
155.677734	28.0
155.732605	12.0
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155.754166	51.0
155.783569	45.0
155.842438	102.0
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156.063416	192.0
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156.177841	52.0
156.274033	22.0
156.281891	14.0
156.309387	12.0
156.499725	69.0
156.550995	38.0
156.794769	25.0
157.477951	51.0
157.499634	59.0
158.15274	22.0
158.591537	44.0
175.986816	13.0
233.991425	11.0
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351.758148	11.0
399.399872	11.0
423.52066	11.0
537.889771	11.0
678.076355	11.0
759.806519	11.0
809.208923	11.0
1252.549072	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222189
PEPMASS=348.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4604615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1
INCHI=InChI=1S/C17H25N5OS/c18-16-20-21-17(24-16)19-8-5-11-23-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
INCHIAUX=NXYZIYYNFQHSKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222189
SCANS=10706
23.532248	144.0
41.027378	134.0
44.971378	125.0
50.007393	100.0
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70.034119	94.0
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74.000908	76.0
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96.050758	109.0
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100.019402	86.0
102.034973	753.0
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103.05497	28.0
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104.031509	119.0
105.070602	98.0
106.063087	85.0
107.047264	1339.0
107.058617	109.0
111.476578	11.0
114.021576	86.0
117.020149	179.0
117.058746	108.0
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120.044601	96.0
120.066978	110.0
123.024498	69.0
124.07373	82.0
129.022842	358.0
129.821198	48.0
129.960815	24.0
131.015778	118.0
131.049347	196.0
131.073318	102.0
132.056992	139.0
134.072586	366.0
139.019455	98.0
144.081406	36.0
145.057739	97.0
146.048767	101.0
147.080383	859.575134
148.071503	90.0
148.310486	27.0
152.451385	40.0
155.037582	70.0
157.054504	1303.892334
157.063416	178.0
159.732864	57.0
161.037689	69.0
163.021164	281.0
163.036972	27.0
163.074936	229.0
165.050598	71.0
175.100342	113.0
178.032532	103.0
180.045807	65.0
188.095749	111.0
191.047501	127.0
192.141022	175.0
201.106094	113.0
204.114822	306.0
204.137634	154.0
218.064835	96.0
221.074951	160.0
263.095062	859.00885
264.087006	80.0
264.106415	78.947365
265.091003	152.0
274.194672	52.0
289.203064	158.0
348.184906	612.049377
348.19342	136.950623
350.178131	67.0
456.298492	11.0
687.218872	11.0
812.715332	11.0
1042.25061	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222190
PEPMASS=401.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222190
SCANS=10707
37.019901	104.0
43.008205	140.0
44.040611	114.0
54.026802	227.0
55.010742	1157.0
55.016277	112.0
55.047741	409.0
55.052406	88.0
56.042629	278.0
57.045864	138.0
58.058872	115.0
64.831429	97.0
67.048347	92.0
69.053787	384.0
70.024567	5136.116699
71.056625	201.0
72.041191	102.0
74.010361	87.0
77.401031	97.0
79.03891	102.0
80.046143	415.0
82.061447	1172.0
84.028038	139.0
84.078445	210.0
87.052505	522.0
93.05574	294.0
94.06282	568.0
95.027519	1070.0
96.061531	127.0
96.079514	537.0
96.087708	93.0
97.041191	236.0
97.049316	103.0
97.072525	145.0
98.09494	568.0
99.053261	3018.0
100.612488	106.0
103.050186	106.0
106.062866	536.0
108.042465	113.0
108.078972	241.0
109.043159	2299.0
109.050491	89.0
109.087639	225.0
110.050018	105.0
111.101593	288.0
112.076042	147.0
113.06926	337.0
114.175919	111.0
115.051987	111.0
121.04306	198.0
122.047379	147.0
122.061264	123.0
123.015785	106.0
123.022949	23221.0
123.034775	607.010681
123.060951	175.0
125.069733	9033.0
125.07753	201.0
126.067368	126.0
126.084999	101.0
127.051552	85.0
133.04245	160.0
134.11528	124.0
135.059372	1481.0
135.07373	169.0
136.066742	125.0
143.087692	102.0
146.052109	285.0
147.061981	415.454559
148.071487	118.0
149.03978	93.0
149.070801	4216.837891
150.070206	339.099731
153.069336	321.0
153.099777	128.0
158.852737	98.0
159.063477	245.0
161.076843	395.0
161.139359	122.0
163.055008	186.0
163.09079	1537.0
164.057327	124.0
165.062698	127.0
165.072159	221.0
173.052002	221.0
173.075775	388.0
175.094116	117.0
176.060898	190.0
177.071884	957.0
190.102829	182.0
191.086121	3138.555664
193.076111	118.0
194.092194	22491.982422
194.100861	284.251068
194.109756	194.0
194.117233	275.0
194.127258	98.0
206.09819	243.0
216.116638	286.0
234.111938	129.0
234.129089	12434.768555
234.150009	92.0
235.150864	105.0
259.124451	3016.25708
275.111328	138.615829
275.120575	357.384155
276.561218	90.0
276.97403	91.0
277.134552	67098.0
277.154633	472.0
277.400269	123.0
277.690704	87.0
278.10437	146.0
279.153046	88.0
363.510773	88.0
401.197754	2397.793457
473.81189	99.0
496.941742	120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222191
PEPMASS=423.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222191
SCANS=10708
44.813473	11.0
73.990097	11.0
123.023514	165.0
135.059128	113.0
146.64537	11.0
189.236969	11.0
208.791	11.0
234.123581	262.0
234.130783	32.0
299.107483	103.0
312.993164	11.0
403.88208	11.0
423.175659	139.381989
606.520935	11.0
832.625244	11.0
911.692993	11.0
1007.421631	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222192
PEPMASS=565.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0VM9M42OBH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C30H40N6O5/c1-22(2)41-24-7-5-23(6-8-24)33-30(37)36-12-10-35(11-13-36)29-25-19-27(38-3)28(20-26(25)31-21-32-29)40-16-4-9-34-14-17-39-18-15-34/h5-8,19-22H,4,9-18H2,1-3H3,(H,33,37)
INCHIAUX=QRJUFNKCBDLAKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222192
SCANS=10709
56.042946	69.951088
70.061272	67.191048
72.077194	28.472591
100.074081	1022.761047
128.106125	4959.675781
128.119156	43.765862
129.104568	48.256966
388.234863	50.614689
565.300537	10.311393
565.314819	77.656174
565.322327	21.274809
566.309448	30.946196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222193
PEPMASS=348.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06282999 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)cc(Cl)cc1
INCHI=InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)
INCHIAUX=ICYNYWFGIDGBRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222193
SCANS=10710
94.037132	137.0
139.075012	104.0
139.089828	21.0
311.7052	11.0
385.030121	11.0
462.357391	11.0
599.194092	12.0
748.867554	11.0
749.022278	11.0
849.495422	11.0
947.005005	11.0
1124.799805	11.0
1264.783203	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222194
PEPMASS=404.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EDIFOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1
INCHI=InChI=1S/C24H37NO4/c1-21-6-4-20-18(19(21)5-7-24(21)28-14-15-29-24)3-2-17-16-23(26-12-13-27-23)9-8-22(17,20)10-11-25/h2,18-20H,3-16,25H2,1H3
INCHIAUX=HWXXPLRSBHPGSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222194
SCANS=10711
43.008415	567.488586
44.039795	80.467522
45.024746	380.523163
53.031853	178.250427
55.01083	926.017822
55.047855	209.498978
56.043865	201.524857
57.027748	151.643036
67.049492	913.654602
69.065102	296.849365
71.044914	1205.410034
73.024162	548.325378
77.035141	221.5755
79.05043	1259.873413
80.046173	287.498749
81.066338	1392.94751
82.06118	93.885971
83.046661	845.633972
83.081535	339.167664
84.077499	46.330418
87.041138	3125.184814
91.051918	1838.35376
93.067757	1478.686035
94.063179	216.01413
95.046822	300.138428
95.083168	2218.45166
96.078323	88.063583
97.062866	2502.07373
97.099922	84.011406
99.04229	4869.454102
101.057297	199.676147
105.068115	1547.103882
107.047989	1277.453735
107.084198	1257.222778
108.079445	225.241791
109.063133	1043.364014
109.100182	1858.474854
110.093758	173.909363
111.077927	41.987709
111.115349	71.160484
113.057709	191.227112
115.074677	367.922791
117.068825	1049.139893
119.036568	44.976944
119.084442	1557.318604
120.079636	114.720497
121.064133	668.449097
121.100235	797.45575
123.081009	750.878845
127.074165	175.294266
128.060425	271.3479
129.069611	672.006165
131.085007	1643.885986
133.064529	469.86322
133.10112	851.088928
134.095749	249.527267
135.079056	790.345398
135.11615	488.730927
137.095123	75.199089
141.069733	338.127411
141.090729	1415.349121
141.096695	50.13953
142.077927	133.804413
143.084854	3092.061279
145.100922	1578.708252
146.094971	61.325409
147.079254	228.454559
147.115921	486.307037
148.113144	56.817806
149.096191	350.946686
149.132858	86.772743
151.075668	284.833527
153.06868	57.706997
155.084351	447.750092
157.065063	94.676605
157.101288	781.728699
159.081284	169.375305
159.116348	491.521423
160.110336	117.512375
161.095856	165.633926
161.1315	242.342773
163.115417	164.600464
165.091766	75.974655
167.086853	129.44162
167.107529	334.050751
169.100647	571.287842
171.117584	630.226501
173.097107	75.991913
173.132675	343.537689
175.11055	173.203796
179.10582	129.678329
181.099884	323.047302
183.115936	527.261719
185.13269	1204.755005
187.148026	142.77449
190.130325	53.707813
195.116791	438.29126
197.133499	398.003021
199.14798	273.024902
201.163345	64.592567
203.144516	73.301933
205.121689	76.895866
207.114487	63.721767
209.131378	257.394928
211.148071	629.612854
213.163803	2044.23877
214.16069	60.213146
216.181686	133.396805
223.147446	99.073395
227.180328	193.857117
229.159363	162.16745
229.195038	102.6343
231.168274	68.591667
231.176849	355.688293
231.195282	75.398529
235.14772	194.623734
235.166046	55.349022
237.163773	7686.072266
237.184113	48.780338
240.187546	99.875984
251.178864	54.674515
253.157639	136.917114
254.194534	109.006203
255.17543	869.246704
256.202972	365.125977
257.190247	678.868469
263.17868	837.120605
273.184448	246.012863
275.202026	590.758423
280.203888	848.900574
281.18927	1293.117554
288.19696	148.610962
290.210297	177.455109
290.215363	61.372715
297.185852	153.616455
298.215851	137.547104
299.200226	7268.746094
301.214813	642.675354
313.215332	322.523499
315.199646	68.954811
316.22467	146.931152
317.209717	468.494019
325.215515	1252.178223
331.228424	67.337715
342.242279	4950.022949
343.225861	552.108215
361.238556	1767.875
375.253082	83.174332
387.253387	1982.102295
404.279846	5729.506836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222195
PEPMASS=400.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JNJ-38877605 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2nn3c(C(F)(F)c4cc5c(cc4)nccc5)nnc3cc2)cn1
INCHI=InChI=1S/C19H13F2N7/c1-27-11-13(10-23-27)16-6-7-17-24-25-18(28(17)26-16)19(20,21)14-4-5-15-12(9-14)3-2-8-22-15/h2-11H,1H3
INCHIAUX=JRWCBEOAFGHNNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222195
SCANS=10712
81.358475	11.0
99.0541	105.0
177.565506	11.0
259.037354	11.0
358.113953	72.0
386.881439	11.0
395.080017	11.0
818.294556	11.0
1064.657227	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222196
PEPMASS=487.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222196
SCANS=10713
181.07782	46.725594
203.057526	61.690605
292.103424	191.152222
399.111145	54.774147
400.125153	636.53772
439.138977	70.525604
469.145538	78.631393
487.027313	36.249691
487.156525	9596.613281
487.185059	143.434448
487.208069	16.063925
491.355621	17.894075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222197
PEPMASS=465.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222197
SCANS=10714
26.056078	55.910328
42.02652	46.504772
44.040539	4868.429199
45.037781	41.473274
77.016991	175.758026
87.051682	40.919319
97.024597	147.182434
125.020355	980.305603
139.054825	24.916393
166.064453	66.635422
166.070328	42.809326
167.071411	168.385223
168.062851	1540.613525
168.079208	39.765343
169.046005	38.705986
179.060608	75.701775
180.065186	273.641205
180.075638	105.273132
181.075775	9784.029297
181.086975	125.112694
183.078644	28.423822
194.085022	53.507885
196.095123	66.47998
197.064835	45.988865
207.091507	571.008606
207.100983	86.297768
208.087234	132.148361
209.069839	206.22377
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220.090897	17.062767
222.102234	36.84026
223.086533	5270.638672
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226.219162	25.670607
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227.102982	85.012009
227.116867	279.600708
234.104828	239.293121
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236.094254	196.625519
236.118713	32.040428
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251.119354	60.599995
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252.133942	47.128193
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262.097534	186.856735
270.123444	6758.490723
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280.106567	114.644554
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295.154846	90.493767
306.124451	352.8461
323.149994	120.067009
324.134583	254.72847
341.163025	44.364697
349.115936	171.026962
394.13443	26.890198
419.168518	957.28302
447.164703	2144.997803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222198
PEPMASS=355.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163151 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
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INCHIAUX=URNDSORSHGTTQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222198
SCANS=10715
55.046959	64.003525
56.042671	297.936462
84.077538	2250.059814
106.994682	54.328907
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129.008621	46.890301
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134.015594	150.489319
136.001617	114.282181
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142.97049	1047.234863
144.966232	34.915859
162.012024	718.401672
169.982208	26380.195312
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170.001282	34.002457
170.212433	39.684719
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171.058777	17.456369
171.979156	4533.890625
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197.995575	121.79705
198.109131	11.762738
198.137756	36.057804
199.492874	11.219254
199.974472	2596.58374
225.972	1721.275024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222200
PEPMASS=417.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Forasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
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INCHIAUX=YONOBYIBNBCDSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222200
SCANS=10717
53.031734	255.676331
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164.049744	498.860962
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179.057129	294.739899
179.07373	95.588699
180.053284	39.091179
180.069855	488.573212
180.081223	3521.126465
181.076141	5256.608887
181.844421	30.2258
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182.165131	7034.897949
182.194046	67.061821
191.060547	605.390686
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193.07547	707.48645
194.083786	1049.49707
196.083084	63.397682
206.070511	833.022278
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207.078873	8369.074219
207.09346	197.191345
207.101349	79.375336
208.011032	14.016935
208.07338	115.382454
208.0867	33538.957031
208.104996	114.869904
208.73349	17.925388
209.078293	181.947464
210.070419	11.038492
210.106293	95.870247
219.091156	56.573723
248.1185	90.392464
261.137085	287.078796
275.155884	68.415977
289.148865	77.445251
290.157684	183.943848
303.160248	81.543289
304.166504	73.565987
306.172821	115.393723
317.1745	241.581604
318.183289	876.825134
331.190125	581.857605
345.20697	77.375496
359.222229	119.320045
360.230652	1559.309814
374.235077	681.198669
389.245087	2351.518311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222201
PEPMASS=594.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefteram pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)
INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222201
SCANS=10718
39.011406	81.37867
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124.016304	72.655266
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308.04425	190.362717
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480.08197	148.09848
481.104553	53.326103
482.117371	448.350891
510.115112	144.14299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222202
PEPMASS=616.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefteram pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
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INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222202
SCANS=10719
57.063072	44.931458
109.039566	37.236652
123.982353	65.662445
147.990723	33.104553
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315.017578	11.689069
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456.052124	974.546265
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498.099792	16.665533
500.091766	15.900046
502.065094	29.102736
586.119995	76.96228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222203
PEPMASS=529.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-0401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=CSBQPRGTYHAYKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222203
SCANS=10720
42.02425	75.555046
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431.164673	111.853653
461.170349	9857.569336
461.187317	95.468864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222204
PEPMASS=514.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCALERET [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1
INCHI=InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)
INCHIAUX=UNFHDRVFEQPUEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222204
SCANS=10721
44.040848	79.356857
55.047741	135.481735
56.043262	359.086426
74.056046	1165.975342
91.054436	46.328579
92.068306	3515.963135
97.061768	59.817505
103.052635	695.622864
103.063004	39.033531
115.053406	221.575531
117.069008	330.9646
129.070023	79.838074
141.069412	213.822647
143.005417	3340.560059
145.002319	574.094177
152.061493	273.427124
153.069717	1322.757202
153.08316	33.371944
155.086548	196.553116
157.021606	181.403046
165.069672	5239.544434
165.084473	11.387236
167.055527	65.401466
167.085281	19031.457031
167.095078	147.480713
167.103882	92.884087
167.584854	10.504205
167.878525	13.815759
167.952911	38.172432
168.199738	12.792895
168.21698	16.470049
178.077927	518.575317
179.085709	1155.219604
180.093445	9148.418945
180.102417	120.618294
185.053116	314.509796
193.100845	1985.706177
195.022095	47.137123
195.051422	15.743379
195.117111	52952.632812
195.133499	364.768524
195.201004	33.648914
195.521454	15.640016
195.843491	27.828972
195.998962	20.595011
196.080994	11.539805
196.363541	18.133587
196.418091	14.26456
196.65416	17.710688
197.041992	21.811172
197.27623	10.798195
221.0979	405.642212
239.106476	1309.932983
239.11557	40.848396
276.115082	1060.672363
278.111206	152.360046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222205
PEPMASS=278.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PERHEXILINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
INCHI=InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
INCHIAUX=CYXKNKQEMFBLER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222205
SCANS=10722
33.468864	125.826225
35.987026	72.67289
36.996597	594.865967
39.012325	2640.420654
39.015579	123.082153
41.028522	5320.90332
41.035461	238.110947
43.04491	520.198364
44.039619	122.650902
53.031422	2519.173096
54.93639	88.718559
55.047836	95166.125
55.056488	2657.518066
55.263088	387.013092
55.267857	316.694519
55.826263	30.223902
56.043232	254.156143
57.063709	495.707001
58.961807	51.509506
65.033432	1796.858643
67.0495	38192.597656
67.05957	386.557831
69.065262	10505.334961
77.035248	770.613037
79.050842	5269.53125
80.057358	469.058563
81.059212	80.111435
81.066711	33891.265625
81.076996	322.822906
81.612961	34.583958
81.854889	20.907732
83.074699	158.334717
83.082596	31050.708984
83.089455	90.511749
83.093628	267.435699
84.077637	375.13913
85.099808	100.893448
91.051529	631.645386
93.067764	4128.761719
93.076958	45.513031
95.083328	44922.480469
95.089478	98.974861
95.094841	551.465515
95.531639	11.515395
96.533829	23.794861
97.099068	9829.258789
97.104668	156.830399
97.111458	17.454966
105.04274	178.536392
105.066338	138.393768
107.083717	958.749695
109.099846	19824.853516
109.110634	219.976868
110.371086	13.469218
111.115295	1368.871948
121.099358	705.062927
123.116188	4712.96582
123.123764	52.794498
135.116684	1006.747437
137.131836	1383.86145
149.13269	248.563889
151.147598	817.00769
154.158432	193.81041
165.164001	1035.584106
168.177185	505.537903
177.162399	219.161026
179.182175	195.842621
182.190323	11539.453125
196.205963	12074.743164
210.220917	649.60437
262.259796	75.888504
278.28479	59901.035156
278.303619	964.757141
278.316132	10.415177
278.363739	22.016474
279.274231	87.501129
279.638336	12.972973
280.180023	25.977785
280.28598	137.966934
280.291412	25.174538
280.296143	79.371178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222206
PEPMASS=476.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163058 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28)
INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222206
SCANS=10723
91.05143	242.514618
114.042313	29.314758
145.035416	186.030701
156.041611	253.197556
171.066147	224.909271
172.085342	67.790115
173.068146	3598.058594
186.056732	171.51442
187.084076	15642.558594
188.01564	17.144703
188.094437	23.90477
263.139313	604.869324
264.123413	1098.244873
292.097656	228.97525
292.105957	317.079468
321.144958	8975.178711
321.167938	111.229362
412.200867	194.90358
417.261139	51.495155
431.280243	98.789703
475.308014	66.207199
475.321075	36.152397
476.157166	659.727417
477.318298	76.181625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222207
PEPMASS=454.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28)
INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222207
SCANS=10724
28.079275	133.407257
54.027042	1389.134521
55.023178	124.407303
65.033653	4861.444824
65.041801	150.995361
77.035057	667.375854
79.05098	1661.396973
80.046135	625.789001
81.041328	995.057922
81.054367	445.136749
81.066536	191.461426
82.050392	212.030014
82.06295	359.147034
90.997528	185.294724
91.009201	259.640839
91.027122	428.197693
91.037735	257.200073
91.052536	439191.21875
91.063477	29655.890625
91.134224	625.396057
91.328773	1273.077637
91.334801	1323.669189
95.033646	344.526855
95.059044	646.99585
95.067436	155.528397
104.0476	141.038666
105.067734	273.16449
106.050446	262.362854
106.063362	2258.265137
107.047569	3116.692383
107.058685	1234.659424
108.042458	129.920242
108.066818	1826.746338
108.078865	952.036011
109.050751	852.854858
109.074234	142.3759
110.057014	174.529099
111.054214	244.1763
118.040855	418.412567
118.064407	2242.77124
119.084122	154.114075
120.066841	844.33197
120.0793	1281.235596
121.07563	372.2948
121.087265	891.866333
122.048019	167.599731
122.08329	370.307129
123.05426	16402.455078
123.070282	158.037949
123.090919	5389.325195
124.075401	223.37117
125.016304	662.218018
133.075546	896.154541
134.045685	248.424393
135.054443	1926.567871
135.091354	3537.939209
136.06279	37400.886719
136.075882	817.583313
137.083237	9972.258789
137.106659	1150.247437
138.077164	1173.045898
147.067307	270.024078
147.090637	146.79808
148.062729	572.933228
148.074692	1025.793701
149.070801	5684.393555
149.078674	256.093353
149.083984	668.899414
150.087738	140.641159
151.072021	145.610992
151.086578	12145.4375
152.094223	19074.056641
153.071564	142.253128
153.089996	279.781982
163.049683	2453.321045
163.086441	14837.033203
164.084381	223.094376
165.070084	192.05658
165.102097	29494.78125
166.076675	475.278351
166.096497	153.849991
170.057556	158.06665
177.065994	3005.025879
177.102081	308.445374
181.043671	998.582642
181.101135	1307.328613
182.104935	198.578598
191.080978	527.858398
192.089096	14076.147461
196.098572	622.46936
197.083725	190.111435
198.126862	235.160355
199.052597	328.635193
200.057327	154.133209
208.111267	446.93869
212.093765	467.031189
212.142441	149.63533
213.102371	3799.01709
225.112823	211.83078
225.13829	2165.411133
227.154465	538.280273
228.138199	182.916855
228.162674	174.124115
239.049103	1235.706177
240.127182	194.387848
241.096512	315.835144
241.133209	3741.210693
241.160873	192.732742
242.140945	13010.411133
242.158508	367.427582
253.134018	524.740417
255.149094	16056.642578
270.124786	411.470642
283.144318	15205.660156
283.165527	150.589142
289.093994	219.413712
289.101959	143.024902
299.162842	2594.692383
347.105591	11731.830078
347.125244	130.069321
348.100861	137.053238
349.099945	287.884369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222208
PEPMASS=531.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3104768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
INCHI=InChI=1S/C27H30O7S2/c1-32-27(29)26(35-18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-33-24-11-13-25(14-12-24)34-36(2,30)31/h3-14,26,28H,15-19H2,1-2H3
INCHIAUX=CAFIEJZOSNGNBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222208
SCANS=10725
61.004608	439.551605
77.034966	1502.457642
91.05172	3962.680176
93.067848	6362.554199
95.046799	386.455414
97.063103	76.371452
103.052505	3130.553955
107.047226	4392.834961
117.068901	1309.739502
121.025925	127.007484
121.063728	74780.578125
121.07711	1072.800781
121.089867	23.332428
121.100319	49.532333
129.068573	2059.784668
131.048676	868.901733
131.085037	4333.452637
131.093155	269.411957
133.065567	394.464478
143.084137	543.241455
145.064987	1208.137451
147.08017	628.953003
148.035172	102.870659
153.036575	391.150208
155.085205	1622.149292
157.064255	711.419067
163.05722	887.144836
165.036606	11402.972656
175.058151	251.40889
177.075745	127.177444
189.073364	3141.702881
208.081665	39.630135
221.098892	272.32016
223.110565	992.277466
249.126984	6016.403809
283.114471	2479.398438
284.088379	149.587921
363.072205	238.199783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222209
PEPMASS=517.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2E)-2-[(17E)-16-(acetyloxy)-3,11-dihydroxy-4,8,10,14-tetramethylgonan-17-ylidene]-6-methylhept-5-enoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O
INCHI=InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)
INCHIAUX=IECPWNUMDGFDKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222209
SCANS=10726
46.056763	89.0
55.048908	129.0
73.080864	105.0
95.083389	104.0
97.06324	74.0
97.10038	124.0
99.080673	96.0
101.057266	106.0
105.067375	84.0
105.915932	11.0
123.081985	97.0
123.115097	65.0
126.099106	103.0
181.073593	11.0
227.71077	20.0
246.158066	16.0
269.773224	11.0
275.230713	65.0
276.407104	11.0
281.095612	63.0
293.172241	108.0
299.22702	52.0
324.466553	11.0
369.165222	103.0
383.416901	11.0
387.199677	70.0
418.750458	44.0
443.307922	71.0
455.349518	78.0
459.316193	81.0
473.326538	42.0
478.355957	27.0
499.31485	58.0
501.359497	31.0
515.335999	80.0
515.371094	67.0
517.30957	47.0
517.335754	144.0
517.371094	924.0
518.352417	248.417908
518.406799	25.0
518.592773	32.0
519.336975	78.0
560.993408	11.0
607.743835	11.0
669.970398	11.0
1101.078125	11.0
1267.755981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222210
PEPMASS=348.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4604615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1
INCHI=InChI=1S/C17H25N5OS/c18-16-20-21-17(24-16)19-8-5-11-23-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
INCHIAUX=NXYZIYYNFQHSKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222210
SCANS=10727
41.037952	79.116241
44.979511	276.115479
46.994137	89.078766
56.049282	354.421326
58.064419	184.609161
59.989563	75.293861
68.050423	146.763443
70.040123	1112.752197
71.990295	878.460571
74.005829	1529.863892
76.002403	55.993309
76.021576	108.177025
77.039558	492.751099
84.081268	1295.438599
86.095642	229.037704
91.054214	1307.365967
93.070297	300.808228
95.049706	100.034576
100.021729	427.92865
102.037468	3553.740479
103.055054	185.785233
104.032257	100.389198
105.07238	197.710327
106.064972	326.794006
107.049278	2979.328857
115.054085	93.173485
116.048935	139.961029
117.023109	508.040558
117.070213	198.343246
118.065178	266.730896
119.050339	348.88205
119.085815	490.950043
123.025574	88.761353
128.062561	74.61013
129.02298	2403.574219
129.070053	239.108002
130.065048	140.243149
131.049316	243.949356
132.057785	335.240051
134.057205	243.115875
134.072235	567.150391
135.02594	93.253845
139.020844	112.963333
144.046066	85.575722
146.061844	439.389709
147.027084	54.541344
147.056854	190.549469
147.080444	1398.047119
151.022339	477.295624
155.036987	154.662888
157.054199	4343.82373
157.066254	211.118912
157.073288	30.033222
158.072845	54.2756
160.063538	171.266403
162.066269	151.422394
162.093658	144.016617
163.021423	340.956909
163.073166	278.574158
164.082397	735.038696
172.071259	162.901215
174.092453	278.805267
178.033035	103.868683
179.053421	105.077507
180.047653	113.211037
187.08876	192.455673
191.052521	252.342468
191.129578	111.580139
192.138641	1900.283203
201.100464	343.362762
204.11351	657.560669
218.060089	114.588593
221.075287	201.117889
235.062805	299.473114
235.08873	432.594116
263.086761	72.591843
263.095581	3380.746582
265.114502	107.105301
274.195099	39.041599
346.172668	46.05088
348.173889	347.403259
348.185791	3271.812988
348.212799	113.876251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222211
PEPMASS=565.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0VM9M42OBH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C30H40N6O5/c1-22(2)41-24-7-5-23(6-8-24)33-30(37)36-12-10-35(11-13-36)29-25-19-27(38-3)28(20-26(25)31-21-32-29)40-16-4-9-34-14-17-39-18-15-34/h5-8,19-22H,4,9-18H2,1-3H3,(H,33,37)
INCHIAUX=QRJUFNKCBDLAKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222211
SCANS=10728
100.075638	360.829651
100.08271	32.981892
128.107239	1819.175171
128.120148	10.508616
129.121872	30.319904
240.090515	14.763866
438.223938	15.535473
565.313232	52.701847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222212
PEPMASS=404.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EDIFOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1
INCHI=InChI=1S/C24H37NO4/c1-21-6-4-20-18(19(21)5-7-24(21)28-14-15-29-24)3-2-17-16-23(26-12-13-27-23)9-8-22(17,20)10-11-25/h2,18-20H,3-16,25H2,1H3
INCHIAUX=HWXXPLRSBHPGSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222212
SCANS=10729
45.033455	137.195999
67.054642	88.451385
81.06955	170.574738
87.044456	297.222015
91.055061	90.208107
95.084251	216.562256
97.064377	97.181099
99.044258	434.373291
107.084618	68.292694
117.069283	38.339325
119.085663	92.121986
129.069611	81.700157
129.077652	52.599224
141.091431	110.729996
157.099747	75.413887
195.117889	104.213707
213.162201	105.747612
237.163498	290.044189
253.159576	77.849548
255.172379	77.099586
263.178619	62.545811
280.202911	29.682453
299.201843	494.377655
342.243347	366.931885
375.250275	60.350349
387.253632	165.361725
404.283386	168.403687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222213
PEPMASS=529.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-0401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H28N4O6/c1-19-25(28(34)38-3)27(23-7-4-8-24(16-23)33(36)37)26(20(2)31-19)29(35)39-15-5-6-21-9-11-22(12-10-21)17-32-14-13-30-18-32/h4-14,16,18,27,31H,15,17H2,1-3H3
INCHIAUX=CSBQPRGTYHAYKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222213
SCANS=10730
55.016853	56.943615
67.017853	1068.973022
69.044144	75.848328
79.053917	88.382004
81.044479	228.754501
84.04612	42.081066
89.040573	42.192738
91.053879	1071.073242
103.053665	62.994869
105.069923	521.40033
105.076752	46.755249
115.05378	94.292778
116.061882	337.865906
119.085396	222.422913
127.052376	23.682079
128.062347	113.918068
129.06987	846.670654
129.084335	27.315426
131.085403	2937.721191
147.080368	731.405701
150.018906	35.568665
165.079102	72.399384
168.056793	59.414757
168.081345	280.902618
171.105804	200.883469
180.080399	70.715416
181.089325	86.853859
182.083511	69.327042
182.091141	59.396534
183.104935	257.637054
192.065262	73.887016
196.062927	41.424068
196.075592	48.262104
197.079407	76.743317
197.10614	161.403366
208.074173	72.643745
209.08313	377.10199
210.077698	47.62257
214.051132	30.52697
214.090134	45.512493
217.064255	34.560326
226.0867	701.367493
227.087265	31.458883
228.112198	36.856152
229.109863	43.269066
235.064865	33.600666
236.06752	71.121185
237.072586	26.679489
237.08197	57.013172
238.07753	36.376667
239.078995	79.569611
240.102615	27.053083
240.111725	22.092356
241.094131	66.900932
241.10791	46.021278
242.080215	102.291206
242.112137	42.788212
249.085815	83.258759
253.073334	33.372654
254.080643	382.0961
255.075897	149.529694
266.082275	37.347389
267.088104	424.699707
268.10083	20.123135
269.104309	1420.001953
269.116547	37.44352
271.069916	292.211182
271.082367	39.457211
281.05249	51.500065
281.059753	69.319626
283.07193	771.770264
284.069061	68.390007
285.099823	236.95874
287.100525	96.699608
287.105225	80.110184
297.086121	72.964233
298.094635	531.38208
299.102844	1550.777832
299.112671	38.531219
301.083435	179.435837
301.093048	45.483841
313.082642	1333.629395
314.971619	52.930176
315.009796	31.405764
315.071198	38.076275
315.098114	43598.890625
315.119141	339.741302
315.160187	19.803581
315.225342	28.692745
316.007568	31.767401
316.085632	72.750374
316.114166	91.22258
316.130127	68.55648
316.325073	16.303118
316.337128	19.268692
316.466949	25.099659
316.561707	23.814995
316.600739	21.044117
317.095764	138.782745
317.11264	47.015003
331.066864	22.461714
331.079102	28.825977
331.09259	7551.960449
331.115448	42.145905
332.083923	41.230705
346.111298	18.683403
370.182068	90.13546
370.194763	19.754812
414.169434	35.81041
417.178802	181.349609
418.186249	136.453522
429.145508	348.542633
431.162109	155.987885
432.162537	40.919186
461.150208	81.428551
461.170685	6351.228027
462.151398	43.992805
462.199432	17.610924
462.21048	29.173635
463.193298	29.974264
529.20575	33.294796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222214
PEPMASS=349.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ME-344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1
INCHI=InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3
INCHIAUX=QVCAATSEPLQVBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222214
SCANS=10731
77.038582	791.583191
79.054214	793.673706
83.012741	221.399597
103.055779	51.976166
106.942047	28.146723
107.049408	4307.661133
108.05471	207.129578
119.046158	70.218399
123.044754	43.474567
125.058769	223.190369
131.048431	244.328293
137.060684	357.387604
149.058609	74.614456
201.091263	91.64492
225.089981	73.588821
229.085754	134.525421
243.102905	54.137272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222215
PEPMASS=315.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ns-398 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
INCHIAUX=KTDZCOWXCWUPEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222215
SCANS=10732
27.323154	72.0
51.023605	113.0
53.041302	144.0
55.054985	141.0
59.989037	99.0
67.054817	242.0
79.042183	1122.0
81.032784	142.0
81.045509	108.0
83.084824	210.0
83.095787	23.0
96.044525	90.0
107.036308	1594.0
108.044846	187.0
123.033279	125.0
124.049271	91.0
137.034286	1125.0
137.04277	26.0
137.434677	47.0
137.85849	25.0
137.963623	23.0
139.474915	38.0
154.036026	439.0
187.03183	77.0
216.02153	928.0
217.391159	39.0
233.015335	65.0
233.022537	56.0
233.03212	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222216
PEPMASS=558.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163164 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Br)c2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C25H21BrClN3O3S/c26-19-6-7-20(18-4-2-1-3-17(18)19)28-24(32)15-9-11-29(12-10-15)23(31)14-30-21-13-16(27)5-8-22(21)34-25(30)33/h1-8,13,15H,9-12,14H2,(H,28,32)
INCHIAUX=IHTIRJKBBJEGHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222216
SCANS=10733
84.080795	338.629608
94.066498	42.55822
112.075775	907.459717
169.981873	628.832764
171.97934	82.131081
197.976395	1199.500366
199.975586	300.486633
225.973038	1018.736877
227.968506	238.246719
333.061005	286.078217
335.057373	94.275208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222217
PEPMASS=499.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3787155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
INCHI=InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)
INCHIAUX=FNUIAXIWDUBUGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222217
SCANS=10734
70.065552	1009.28894
84.080482	378.350739
115.054703	253.044693
116.056343	107.690681
117.069283	306.367493
133.065735	110.631973
161.060059	251.142975
191.053864	407.732727
203.906952	38.0411
204.025482	67.935051
204.044403	71.330139
204.063705	122267.484375
204.080887	1584.370728
204.198257	42.72047
204.477432	141.929062
204.486359	99.150536
204.93129	40.335667
204.94101	25.826944
205.147186	19.946554
205.6642	41.360462
205.785767	22.941521
205.815125	40.642944
258.091003	82.834854
258.099396	89.267349
271.10318	124.812065
273.120178	910.583008
274.128784	8645.683594
275.123505	349.324341
499.149658	282.779022
500.148438	72.657555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222218
PEPMASS=478.984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=212631-79-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222218
SCANS=10735
55.05434	3713.001221
230.039917	103.57338
237.015732	248.714355
245.050919	76.797058
265.010315	26492.785156
266.253967	27.454187
266.387238	50.645313
267.007507	5332.668945
278.018799	200.641373
389.926178	72.438438
389.940277	74.438438
391.915649	2514.377686
391.940033	85.565506
403.913574	175.163513
410.992584	80.681808
445.959229	120.242317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222219
PEPMASS=469.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159582 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C21H13Br2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3
INCHIAUX=PWPOWCIBUMEVEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222219
SCANS=10736
46.447083	44.0
77.039085	222.0
89.938675	89.0
111.521927	105.0
126.046165	105.0
126.681747	81.0
127.054787	7039.0
127.063866	167.0
127.902649	26.0
128.035904	128.0
128.254578	70.0
145.065308	2059.0
145.492523	35.0
146.158234	11.0
155.009369	54.0
155.023056	41.0
155.049057	21625.097656
155.060471	2248.456543
155.159973	26.0
155.943512	11.0
156.389038	30.0
156.6091	71.0
156.715256	20.0
156.927658	22.0
157.187485	23.0
157.248535	20.0
163.05603	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222220
PEPMASS=401.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222220
SCANS=10737
42.033005	112.245201
44.049309	103.60508
54.034218	72.031754
55.017418	532.916626
55.053902	290.700836
56.048847	278.391846
67.054977	61.429413
68.051315	87.520386
69.057854	252.942123
70.028778	2708.419434
70.03476	86.736298
70.039864	60.663662
80.049332	404.882935
80.055367	84.065758
82.065353	649.22998
84.082413	218.551743
87.055832	438.576111
91.056702	102.438713
94.065651	409.89859
95.029373	587.522461
96.08094	402.677704
97.039223	146.102707
98.096367	66.681526
99.055183	1425.557983
99.064987	86.618507
106.064651	168.274673
107.072037	141.940399
108.08036	143.301727
109.044502	1898.612915
109.090324	152.094193
110.097313	204.837173
113.071335	246.988098
120.077911	163.407532
123.024101	12687.960938
123.036987	288.306396
123.060837	151.58812
123.734779	24.815413
125.071022	6083.684082
135.060593	910.620911
135.09166	65.628723
137.076752	48.561119
139.055771	61.105656
146.052704	280.408386
149.039276	118.413559
149.070465	2249.548096
149.079483	129.382233
153.070297	254.291428
161.075653	469.649933
163.054871	176.682144
163.090927	587.160095
164.064468	26.519539
165.07193	160.388107
166.072037	30.08235
173.07663	294.967651
176.063889	73.735275
177.071823	541.470825
189.09201	203.952087
191.087173	2349.673096
192.078384	33.688515
194.092819	13914.158203
195.243179	19.663452
195.343246	11.586988
206.097687	34.89307
233.106354	63.700184
234.12944	6658.808105
234.155533	40.914734
259.12439	1763.17627
275.118744	235.812042
276.918518	27.240927
277.072296	84.543983
277.101471	58.743248
277.134918	39071.636719
277.157196	174.325668
278.067261	19.301033
278.165344	61.554935
278.245392	14.909593
278.397247	31.518421
279.224609	29.745321
401.200287	2103.486816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222221
PEPMASS=423.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222221
SCANS=10738
123.023727	127.81208
234.128738	533.239868
234.146988	17.725786
423.18158	314.125488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222222
PEPMASS=487.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222222
SCANS=10739
203.058731	40.757
292.10434	68.419044
400.121613	291.040253
469.143616	42.53513
487.156586	4017.49292
487.19754	17.027969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222223
PEPMASS=465.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222223
SCANS=10740
44.049107	4782.178223
44.05455	147.168076
77.020409	277.727814
97.027794	78.963684
125.021149	845.543884
139.055435	46.767197
166.065063	183.935089
168.063263	1886.952881
169.045303	56.310753
179.061188	155.873398
180.067612	543.410706
180.081924	95.381111
181.075974	7292.509766
181.084839	81.079857
181.092285	81.418098
182.058289	98.376862
182.069122	46.279144
183.092041	49.188507
194.08963	63.062851
195.08989	33.980927
196.060455	54.424637
207.091934	833.259766
208.08519	124.006729
208.090576	92.789009
209.07106	215.36203
209.107941	840.082703
222.075317	60.222889
222.101379	116.9786
223.086319	4829.020508
223.12587	25.641783
224.118729	607.149109
225.102463	22927.859375
225.123856	43.410179
226.201645	22.475092
226.484146	21.02553
226.568481	19.77125
227.1129	169.873093
227.116852	433.082458
234.103455	122.934204
235.083954	64.814156
236.088333	103.991035
241.097427	123.648033
242.131409	63.514454
250.098618	56.962852
251.105515	131.355164
252.113602	4897.625
252.12854	75.617821
252.135727	25.85206
253.097809	575.314941
262.099762	88.135452
270.124359	5299.844727
270.137634	99.228447
280.111053	318.156036
295.155579	38.754066
306.120117	116.899834
306.132324	25.521833
323.143951	64.052849
323.151428	76.547089
324.139435	150.86055
324.157654	94.832008
349.110168	39.370926
349.120453	55.661064
403.14267	31.091608
419.170685	630.797119
429.152954	24.094955
447.165466	2108.753906
448.160614	180.870392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222225
PEPMASS=355.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163151 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H15ClN2O4S/c16-10-1-2-12-11(7-10)18(15(22)23-12)8-13(19)17-5-3-9(4-6-17)14(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)
INCHIAUX=URNDSORSHGTTQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222225
SCANS=10742
56.049866	99.08532
68.051056	73.764412
84.080887	572.058655
108.002869	59.052818
110.999161	96.987083
112.013924	21.666574
112.076401	699.510803
130.086517	1284.469971
134.005829	1107.326782
142.974167	105.01033
162.011581	306.56662
169.955612	32.897255
169.982666	9445.475586
169.991913	172.333145
169.999786	33.077885
197.977188	8382.90625
197.992569	66.782356
198.00238	22.89888
199.97377	1063.88562
199.980301	30.943733
225.972687	823.660583
225.981339	78.67453
227.969589	93.593857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222226
PEPMASS=417.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Forasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
INCHI=InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
INCHIAUX=YONOBYIBNBCDSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222226
SCANS=10743
26.865294	136.0
43.041557	132.0
53.038544	330.0
53.050453	117.0
56.05014	331.0
56.763683	93.0
57.069393	94.0
68.049133	120.0
69.069992	100.0
70.053757	91.0
77.039543	395.0
78.034309	589.0
80.04924	1122.0
81.043709	372.0
89.036827	95.0
90.034027	112.0
95.049706	106.0
97.064644	184.0
99.094452	133.0
101.039467	91.0
103.054398	106.0
105.044724	199.0
108.053009	162.0
115.055763	107.0
115.431755	97.0
116.051582	169.0
117.057159	491.0
117.06926	112.0
118.051834	236.0
121.515396	105.0
122.718163	94.0
126.101685	260.0
127.053711	2126.0
127.991478	100.0
128.039459	127.0
129.045242	468.0
129.070023	720.0
130.039902	156.0
130.064499	294.0
133.072983	112.0
139.053299	168.0
139.110474	647.0
140.05072	868.20636
141.069046	106.0
141.784409	95.0
142.048218	91.0
144.067627	236.0
144.161896	129.0
152.062515	1361.707642
153.044785	293.0
153.057709	734.0
153.071167	634.0
154.025406	97.0
154.064957	6098.510742
154.080017	140.759659
155.060593	868.0
156.675934	99.0
158.442322	124.0
164.049744	446.0
166.063614	868.953857
167.060715	331.0
167.072327	946.072021
168.055466	98.0
168.080811	190.0
169.079102	105.0
169.085236	119.0
170.062851	111.0
177.445038	89.0
179.06134	666.297302
180.055099	111.0
180.080978	5212.329102
181.076523	6869.558105
181.088455	4332.519531
182.070023	250.0
182.083801	214.0
182.136948	102.0
182.164703	10333.322266
182.174774	559.669739
183.181458	123.0
191.061584	609.224854
193.076859	1543.24939
196.087112	199.0
206.071381	512.0
206.718109	90.0
207.07933	9798.351562
207.092041	157.0
207.305649	113.0
207.789856	96.0
207.930252	108.0
208.0867	44594.417969
208.101746	357.309509
208.131866	89.0
208.138657	119.0
219.087875	311.269989
219.093384	138.730011
233.108109	188.0
234.102661	108.0
236.084564	139.0
236.093826	318.0
238.103897	98.0
247.113327	123.0
261.113708	167.0
261.140381	99.0
276.149414	127.0
278.157501	106.0
289.121002	117.0
289.169067	94.0
290.155426	108.0
303.182861	97.0
316.157715	254.0
317.177277	347.0
317.18689	96.0
318.183624	1552.959595
331.184113	381.700439
331.195007	269.299561
332.197998	1071.532593
335.983124	133.0
345.209381	208.0
359.227539	139.0
360.231842	1291.130615
374.232819	1045.503662
374.256073	111.0
389.245392	2793.000977
389.273315	176.029419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222227
PEPMASS=594.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefteram pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)
INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222227
SCANS=10744
41.038208	272.224762
57.061504	42.439281
57.069759	6054.423828
57.077263	87.450737
69.045197	87.41523
80.050385	117.552338
85.065414	32.197483
95.061508	128.347168
97.010941	101.671432
97.07547	80.204727
99.001541	122.783707
100.993835	96.440575
106.029976	87.990623
107.059204	81.534531
107.063232	149.188675
109.075821	50.248672
112.021957	660.923096
112.040016	44.256542
114.002632	85.721916
122.006203	130.990128
124.022385	362.217773
125.004807	2298.048096
125.016464	157.662842
126.999001	138.156982
135.997864	87.111717
137.0177	79.618286
137.070358	26.50526
139.032013	294.434906
140.016876	1229.723022
140.999481	701.031799
141.016647	17.774698
141.05159	62.430119
151.05159	51.283642
152.016998	194.106094
156.012161	73.540215
156.022949	1029.693237
156.045837	23.567829
165.014053	138.608871
166.029938	232.005005
166.044632	143.967514
167.006165	19.561365
167.027313	1907.888794
168.009872	84.394699
168.023331	100.382874
180.010056	44.510593
181.018753	518.760803
182.003754	19.185625
183.032669	274.557495
184.01767	109.726212
193.009674	74.943794
194.038483	126.259415
197.048706	109.09507
200.034027	69.681641
201.044022	119.769951
202.030014	62.982933
209.015152	163.562454
209.031601	66.236153
210.020462	313.259064
210.070236	64.757996
211.015137	184.22464
211.02861	871.499817
212.029755	59.034996
213.021988	43.070007
221.048141	64.601128
224.059921	109.868782
224.993225	15.575397
225.034241	134.550598
225.043137	55.47905
225.104111	51.029049
227.006973	69.567993
240.031326	45.436699
240.081924	229.113922
241.022385	17.89749
241.041748	223.207611
244.062729	82.145081
245.047485	68.399429
247.012054	326.222076
248.010574	139.065186
248.018738	529.085083
249.018265	49.326637
253.019333	68.039253
265.024811	26.810246
272.09314	212.202972
274.013367	34.7202
274.020508	167.066833
276.018921	26.21373
276.04129	51.415524
277.018616	81.762222
277.045074	149.626999
279.037537	870.992554
285.007965	56.416065
291.021912	111.370865
292.03183	139.777191
296.060211	28.033459
296.106598	82.970215
303.024414	98.888054
306.048523	1736.794678
307.030731	54.317062
308.043243	141.902435
318.015411	41.967129
319.018219	236.243607
321.039032	35.527504
322.03952	46.141399
324.053375	181.439087
324.058838	737.092346
334.040253	83.275688
347.014618	119.493073
350.037781	20.32604
350.041443	586.110474
352.035095	117.931755
352.054596	52.902851
368.049133	428.540924
396.043152	167.934082
408.114044	177.117462
436.113281	101.414162
481.101379	42.106754
482.104675	65.70488
482.110687	69.958366
482.122467	151.718079
573.140076	17.697563
573.158142	24.057148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222228
PEPMASS=514.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCALERET [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1
INCHI=InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)
INCHIAUX=UNFHDRVFEQPUEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222228
SCANS=10745
55.054176	122.918152
56.050011	122.660072
57.032661	11.746761
72.044106	49.712219
74.059784	731.154785
92.070534	3634.724121
103.05455	499.17691
117.069901	327.358063
141.068268	113.639908
143.005936	2224.917725
143.014984	141.16391
145.00296	507.143585
153.070084	837.943726
155.085602	90.438881
157.020752	124.398682
158.026077	76.492897
159.018143	59.495438
165.070023	3938.324219
165.07782	75.409119
165.086655	25.920429
167.085571	14550.697266
167.101105	216.313095
178.078049	177.029984
179.085312	935.631287
180.078278	106.133423
180.09346	6657.28418
185.053116	147.909897
193.10112	1340.596802
193.116074	42.566624
194.114243	67.459084
194.886673	10.513516
195.077408	40.102093
195.098053	108.357857
195.116776	36945.621094
195.133286	287.407928
195.147736	40.858612
195.888382	10.935724
196.078445	14.288109
196.253479	40.107861
196.832214	23.459215
196.920853	15.876676
221.095169	332.410339
239.107468	733.339172
239.115417	158.163193
276.115784	242.194458
276.12851	66.799995
278.109467	43.068821
514.218506	51.159382
515.336426	15.55274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222230
PEPMASS=466.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222230
SCANS=10747
44.979095	1049.325317
53.037777	75.781906
55.018215	191.887634
65.03875	70.314331
77.037872	260.445312
79.053993	566.916443
81.032921	157.50647
89.039848	193.207825
91.054199	731.433899
95.049126	69.770996
103.054268	67.496819
104.062454	66.699013
105.034485	91.884003
105.070312	74.546104
106.041298	51.191029
107.048874	687.053589
109.028282	237.114532
111.044762	72.121651
115.054375	394.983643
117.035881	109.974937
117.07	640.686951
118.041801	602.735413
119.049026	1589.04541
120.020691	266.177948
122.039795	492.5383
123.04438	1199.474365
125.992851	241.718277
128.06282	168.361877
129.070724	492.048248
131.049484	409.331299
133.02803	271.026489
133.065735	67.594185
134.039291	212.12204
135.044189	10671.373047
137.022888	627.792847
138.031784	908.300903
139.001801	172.85231
142.010513	135.772751
142.039871	125.393532
143.048325	841.524475
145.065887	434.940216
146.036728	82.766289
147.044327	4393.040527
154.011551	1632.664795
154.023926	63.011726
155.048325	49.698189
155.082047	94.456367
159.04361	453.005188
160.050842	462.620941
160.058716	72.050011
163.037979	66.494835
164.046249	81.396423
165.052673	88.05722
165.07132	85.361534
165.999664	167.864212
166.012161	20383.763672
166.023987	242.621643
166.027451	77.27314
166.075089	61.024807
167.010025	289.277924
167.038605	196.504562
167.084305	231.082397
168.00769	650.532776
168.03009	226.996964
172.048401	72.924706
173.059586	2026.190918
175.036819	66.119102
178.082748	88.509659
179.083084	110.555405
180.032761	47.977646
189.070282	80.001434
190.076553	115.925583
191.086212	316.398773
194.072296	88.035416
207.075439	143.199448
207.08345	182.081329
209.087738	55.142235
209.097641	175.378815
219.081268	151.695755
235.075302	428.529449
236.083206	710.481934
237.056976	83.614555
242.044724	212.020889
246.064743	80.163116
249.091064	560.640442
253.086533	256.445038
254.042999	141.119354
256.022552	258.42807
259.077026	182.67334
260.054596	733.876343
263.070862	2455.235107
263.08432	99.619804
264.089203	57.331051
270.037476	286.78183
273.023712	96.040756
275.034973	54.696751
275.071655	130.736221
276.044678	122.997406
277.084991	797.018738
281.080688	2602.762451
281.108093	91.038826
282.034515	81.025703
282.087982	3465.881836
286.033966	215.001633
288.049377	4402.198242
290.044556	81.5289
291.046997	48.943977
295.039795	82.496605
295.048676	77.428955
295.096375	929.952942
298.030823	133.218246
299.094299	167.844879
300.048767	913.099976
300.088593	86.738853
300.100769	1345.36084
301.056519	1320.279785
311.041565	860.917358
312.049286	3512.258301
313.03772	94.419556
313.057007	4273.128906
314.049103	92.292389
326.057892	56.509659
326.070282	183.045074
339.068878	60.687
368.1091	54.373241
369.116028	207.315308
384.085388	107.916611
400.077545	80.607384
402.080902	106.003212
402.097595	2035.723511
412.081757	255.330032
420.107513	731.759583
430.090759	7660.789062
431.115112	45.689022
432.085815	348.889496
448.101288	7560.562988
466.110687	49.721317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222231
PEPMASS=454.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28)
INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222231
SCANS=10748
22.577837	22.641493
54.03315	371.702667
65.03862	1437.422974
79.054047	805.562988
80.049339	478.067261
81.06855	138.877487
91.044601	275.518097
91.054535	121217.960938
91.066055	2617.458984
91.659737	26.227526
91.736504	12.07045
91.918221	20.570704
92.194321	26.126116
92.216431	26.980003
95.085266	86.710487
106.065567	653.585449
107.048828	905.922668
108.068817	711.908508
108.079987	164.277573
118.065147	251.174713
121.088089	336.897552
123.055344	5078.186523
123.091667	1692.802246
135.054871	942.117126
135.091171	682.568359
136.062973	11695.250977
136.080231	96.472633
137.08345	2423.092773
137.107117	652.309814
149.070908	1478.101318
149.088867	78.2789
151.086746	3123.066895
152.094284	4632.727051
163.049835	543.525513
163.086319	4441.229492
164.057632	761.868286
165.094009	96.274559
165.102142	7374.249023
166.077805	175.418777
168.079895	71.935036
177.065872	733.189026
177.102081	61.945301
181.035233	73.200157
181.101212	564.112488
192.089676	3858.994629
196.098633	318.24823
213.099777	636.404724
225.139282	685.95874
239.048569	335.52832
241.135559	1203.200562
241.153458	90.519424
242.140945	3261.577881
253.134644	268.388641
255.149261	4652.70459
283.144501	6084.216309
289.09964	117.162872
299.162201	1236.193359
347.10733	3605.498047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222232
PEPMASS=531.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3104768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
INCHI=InChI=1S/C27H30O7S2/c1-32-27(29)26(35-18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-33-24-11-13-25(14-12-24)34-36(2,30)31/h3-14,26,28H,15-19H2,1-2H3
INCHIAUX=CAFIEJZOSNGNBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222232
SCANS=10749
77.038475	443.202698
93.070015	800.095825
107.047432	514.810608
117.069649	315.005676
121.064545	12765.017578
131.0513	116.219498
131.085678	914.276794
141.069489	110.108818
145.064606	78.129433
165.03746	2796.077881
249.127274	1019.782593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222233
PEPMASS=565.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0VM9M42OBH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)c2c1
INCHI=InChI=1S/C30H40N6O5/c1-22(2)41-24-7-5-23(6-8-24)33-30(37)36-12-10-35(11-13-36)29-25-19-27(38-3)28(20-26(25)31-21-32-29)40-16-4-9-34-14-17-39-18-15-34/h5-8,19-22H,4,9-18H2,1-3H3,(H,33,37)
INCHIAUX=QRJUFNKCBDLAKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222233
SCANS=10750
97.536247	14.667965
98.098541	26.343552
100.075668	677.608521
128.106567	4483.455566
128.121033	26.459625
129.102676	35.354397
129.253311	10.720016
565.312988	36.578751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222234
PEPMASS=404.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EDIFOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CC=C4CC5(CCC43CCN)OCCO5)C1CCC21OCCO1
INCHI=InChI=1S/C24H37NO4/c1-21-6-4-20-18(19(21)5-7-24(21)28-14-15-29-24)3-2-17-16-23(26-12-13-27-23)9-8-22(17,20)10-11-25/h2,18-20H,3-16,25H2,1H3
INCHIAUX=HWXXPLRSBHPGSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222234
SCANS=10751
45.034298	99.0
50.216579	11.0
54.985886	11.0
55.054619	91.0
56.879292	11.0
60.664356	11.0
69.074554	133.0
71.858925	11.0
72.052101	34.0
73.027908	189.0
78.679756	135.0
79.056351	95.0
83.083511	38.0
84.080002	126.0
86.060219	127.0
87.043968	246.0
91.055374	112.0
93.068848	220.0
95.083954	130.0
97.064011	291.0
99.043335	545.0
99.048203	41.0
99.056015	104.0
103.059845	11.0
105.068962	151.0
107.051971	175.0
107.086105	230.0
109.065666	195.0
109.101089	146.0
110.219482	40.0
111.769905	11.0
117.068306	73.0
126.350441	20.0
131.077545	145.0
135.103485	134.0
135.477982	11.0
135.704758	11.0
141.071838	116.0
141.09079	411.0
143.086136	483.704071
144.712128	11.0
145.101593	240.0
147.957138	17.0
149.092194	107.0
152.244186	11.0
153.090286	90.0
159.078613	103.0
159.098434	71.0
159.11824	94.0
163.111267	98.0
169.100647	102.0
184.266129	11.0
193.124069	148.0
196.645279	11.0
213.166397	51.0
214.169662	108.0
237.155807	209.0
237.166138	405.0
237.274994	124.0
241.205566	11.0
241.264099	11.0
247.166885	74.0
255.176651	92.0
256.213867	95.0
257.185211	93.0
270.299652	11.0
275.561676	11.0
278.478973	56.0
280.600708	11.0
281.192993	96.0
289.515533	11.0
298.217102	184.0
299.200653	495.597595
301.217346	209.0
314.211212	67.0
317.213959	78.0
317.756866	11.0
325.213684	94.0
341.152191	11.0
342.203156	94.0
342.255432	106.0
343.226624	128.0
346.487396	11.0
361.237854	101.0
387.253082	206.0
404.28006	257.0
435.970612	11.0
508.137726	20.0
526.945251	20.0
624.679932	11.0
644.700867	11.0
669.922974	11.0
703.855103	11.0
725.097107	11.0
739.769897	11.0
813.635193	11.0
818.930176	11.0
894.487488	11.0
951.026428	21.0
1074.897095	11.0
1075.164917	11.0
1185.96814	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222235
PEPMASS=529.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-0401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccc(Cn3ccnc3)cc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C29H28N4O6/c1-19-25(28(34)38-3)27(23-7-4-8-24(16-23)33(36)37)26(20(2)31-19)29(35)39-15-5-6-21-9-11-22(12-10-21)17-32-14-13-30-18-32/h4-14,16,18,27,31H,15,17H2,1-3H3
INCHIAUX=CSBQPRGTYHAYKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222235
SCANS=10752
37.008606	10.797506
39.022888	12.878403
42.033375	24.817928
55.017677	76.460594
67.018539	682.64679
69.044533	44.713543
77.038361	49.239994
79.055763	85.694206
81.04464	341.881592
91.054634	470.80603
103.056511	22.624508
105.069931	316.782928
115.055862	109.502975
116.059906	39.749088
116.255074	46.089642
117.071152	62.976471
119.086601	118.752312
128.060577	52.467327
129.070007	515.530518
131.085266	1624.286499
140.07077	64.473488
145.066925	55.493999
147.080093	428.485352
151.061081	39.462139
158.097595	33.900116
165.070511	53.06974
165.080002	34.968079
168.056091	57.322906
168.08165	165.425415
176.03743	77.495369
178.056122	31.940411
181.087357	86.989784
182.081619	35.025913
183.10051	54.076504
183.106888	65.273743
184.110825	74.401672
196.111115	54.932831
197.108673	69.775078
197.120361	16.728455
207.067612	44.292553
208.075974	87.754715
209.085342	229.076462
210.076965	77.52375
210.085052	82.552475
210.092758	345.486755
211.088364	41.820488
214.042343	18.5406
215.08963	42.545132
217.063461	32.622677
225.079453	60.335815
226.075104	27.300261
226.088547	456.671021
227.083313	67.60321
237.077652	34.539345
239.079666	68.329575
240.087799	24.44179
242.073151	44.285118
242.0811	71.542412
252.065125	18.968334
253.068527	25.832052
254.077133	122.221519
254.082809	152.06601
254.118179	24.445351
255.076706	123.840027
256.083649	47.892609
256.095062	49.679253
257.107758	30.031918
263.608093	16.604492
267.081757	25.527641
267.089874	339.25116
268.100677	195.298233
269.104004	907.969727
269.11087	97.321487
269.123474	20.779961
269.135437	15.404239
271.069122	171.123962
281.055298	99.379982
282.056091	41.749607
283.07016	403.148254
285.101135	152.630875
287.101349	145.92215
298.095398	424.503387
299.102539	989.149109
301.080444	154.868561
301.085693	121.267296
313.070557	64.677536
313.082245	620.582153
314.586487	39.595165
314.988434	32.151741
315.030273	29.712528
315.084503	91.157341
315.09726	25916.244141
315.117401	117.41967
315.626984	18.831879
315.926636	20.331377
316.122498	35.467705
316.411652	14.940658
316.9711	13.534213
317.099121	58.70295
318.126556	15.322792
319.216278	11.90277
331.092194	4466.934082
331.105957	14.238929
331.12384	12.429607
332.106689	73.802864
333.106628	23.144997
346.109985	22.019373
414.173279	41.032677
417.17334	49.614254
417.180664	188.957672
417.186127	61.280663
429.146332	160.329681
431.162842	46.951847
432.167297	46.739178
433.175934	12.970637
461.17041	4076.19751
461.204041	46.299103
462.422424	12.29137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222236
PEPMASS=349.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ME-344 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)ccc2c1OCC(c1ccc(O)cc1)C2c1ccc(O)cc1
INCHI=InChI=1S/C22H20O4/c1-13-20(25)11-10-18-21(15-4-8-17(24)9-5-15)19(12-26-22(13)18)14-2-6-16(23)7-3-14/h2-11,19,21,23-25H,12H2,1H3
INCHIAUX=QVCAATSEPLQVBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222236
SCANS=10753
20.388062	11.0
24.730562	11.0
28.70241	11.0
28.972301	11.0
37.137672	11.0
42.53923	11.0
61.711075	11.0
69.070633	120.0
71.997452	20.0
77.7976	11.0
79.053558	34.0
83.701675	13.0
84.213989	11.0
87.203377	11.0
89.138245	11.0
91.053879	95.0
95.048805	109.0
97.685211	11.0
98.089226	11.0
107.049324	778.0
112.06234	11.0
114.664299	11.0
130.623001	11.0
133.206131	11.0
133.801361	11.0
137.05838	76.0
151.35405	20.0
157.529373	11.0
177.850235	11.0
178.042984	11.0
212.969238	11.0
222.882751	11.0
224.27301	11.0
242.368042	11.0
279.108337	20.0
284.889587	11.0
295.41922	11.0
324.511658	11.0
340.780975	11.0
349.273254	82.0
357.911621	11.0
374.452667	11.0
388.390198	20.0
389.108643	11.0
390.535065	11.0
397.769104	30.0
404.361725	11.0
414.979156	11.0
421.854248	11.0
427.031403	11.0
432.828094	11.0
436.233002	11.0
440.573853	11.0
463.114014	20.0
465.889709	11.0
474.417023	11.0
494.968872	11.0
504.010925	11.0
510.760986	11.0
511.485352	11.0
537.277832	20.0
539.566467	11.0
553.193726	11.0
562.407715	11.0
573.035461	11.0
605.423035	11.0
607.000793	11.0
621.997803	20.0
647.863159	20.0
648.342957	11.0
651.9151	11.0
667.226379	11.0
669.825378	11.0
673.097534	11.0
700.276184	11.0
703.438477	11.0
716.528809	20.0
718.438721	11.0
728.162292	11.0
750.832214	11.0
754.537903	11.0
784.546936	11.0
784.898926	11.0
789.393555	11.0
794.361267	11.0
812.488708	11.0
813.241028	11.0
826.91394	11.0
838.534546	11.0
858.205139	11.0
870.969604	11.0
889.065613	11.0
915.522217	20.0
920.356873	11.0
936.782166	11.0
954.478149	20.0
968.308411	11.0
981.804993	11.0
983.498657	11.0
991.217224	11.0
1031.634277	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222237
PEPMASS=315.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ns-398 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(OC2CCCCC2)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
INCHIAUX=KTDZCOWXCWUPEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222237
SCANS=10754
55.017334	99.56633
55.055786	243.449295
79.041862	669.61322
79.05439	108.235268
107.036781	1005.383545
124.035561	142.492981
137.0345	746.021301
138.032028	102.66172
154.037308	757.333069
216.020477	277.878632
233.015945	142.944275
276.60553	15.955912
715.385681	10.404408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222238
PEPMASS=499.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3787155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2ccc(OC(F)(F)F)cc2)CC(C)N1S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
INCHI=InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)
INCHIAUX=FNUIAXIWDUBUGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222238
SCANS=10755
21.866306	10.59267
70.065567	689.758179
84.082176	192.65123
105.067055	100.70472
180.019623	62.155006
189.040344	80.26284
191.055649	314.048035
203.908737	60.152901
204.047012	255.687012
204.063492	107235.007812
204.080688	1208.301025
204.279373	70.376991
204.297836	55.926704
204.404266	26.002104
204.478439	153.424591
204.4879	176.278214
204.627045	18.704718
204.725922	31.965456
205.0336	21.368578
205.194031	48.443977
205.370041	21.590567
205.406479	31.368578
205.437988	25.963352
205.551895	32.96125
230.078232	226.338242
230.101639	23.814659
236.074997	233.452393
258.101807	126.446083
271.105896	158.193756
272.121613	77.364372
273.119354	826.57074
274.12854	8416.019531
274.147552	108.745575
499.153198	281.266174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222239
PEPMASS=478.984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=212631-79-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NOCC1CC1)c1c(Nc2c(Cl)cc(I)cc2)c(F)c(F)cc1
INCHI=InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
INCHIAUX=GFMMXOIFOQCCGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222239
SCANS=10756
53.037815	90.883644
55.054634	2716.415283
201.036987	90.835732
265.009674	19949.957031
265.845856	19.330595
266.454102	17.334703
271.104889	185.523621
278.019135	174.947983
391.91449	2030.658081
393.913788	280.911591
1205.170776	10.611225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222240
PEPMASS=469.938
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159582 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C21H13Br2NO2/c1-12-6-9-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-7-13-4-2-3-5-14(13)10-15/h2-11H,1H3
INCHIAUX=PWPOWCIBUMEVEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222240
SCANS=10757
39.885811	12.0
45.527851	11.0
55.644699	11.0
76.819893	11.0
76.825401	11.0
80.412498	11.0
84.664276	11.0
103.051872	68.0
107.546555	11.0
117.068306	57.0
127.054268	5815.603027
127.06308	308.802551
127.20459	28.0
128.809174	14.0
137.36377	11.0
145.065399	1841.880981
154.992798	49.0
155.028	83.0
155.049225	14768.0
155.061447	1856.755371
155.742599	37.0
155.799438	13.0
155.80925	25.0
156.174103	66.0
156.189804	47.0
156.205505	11.0
156.427399	11.0
156.643555	50.0
156.700562	28.0
157.269272	24.0
160.832581	48.0
161.201279	11.0
190.995346	11.0
232.494598	11.0
242.544128	11.0
246.78923	11.0
250.017105	11.0
253.026062	11.0
259.41153	11.0
262.588287	11.0
277.923615	11.0
287.110077	11.0
302.894928	11.0
316.269196	11.0
351.192596	11.0
500.06955	11.0
515.143372	20.0
569.027161	11.0
599.178711	11.0
602.427856	11.0
647.87915	11.0
696.258789	11.0
700.641968	11.0
712.381104	11.0
748.544434	11.0
817.67218	11.0
873.455811	11.0
875.071899	11.0
901.490784	11.0
904.983765	11.0
934.687439	11.0
998.551086	11.0
1057.72644	20.0
1071.37793	11.0
1079.268188	11.0
1087.311646	11.0
1091.147461	12.0
1142.986328	11.0
1151.15686	11.0
1199.550415	20.0
1231.550537	11.0
1233.226685	11.0
1244.459717	11.0
1253.229126	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222241
PEPMASS=348.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4604615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nnc(NCCCOc2cccc(CN3CCCCC3)c2)s1
INCHI=InChI=1S/C17H25N5OS/c18-16-20-21-17(24-16)19-8-5-11-23-15-7-4-6-14(12-15)13-22-9-2-1-3-10-22/h4,6-7,12H,1-3,5,8-11,13H2,(H2,18,20)(H,19,21)
INCHIAUX=NXYZIYYNFQHSKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222241
SCANS=10758
39.023594	99.771812
41.039692	96.383728
44.978844	98.133202
56.049759	159.476883
57.04406	97.54039
58.065475	549.237488
59.04768	169.427887
70.040161	628.298645
71.990967	806.411987
74.00621	1557.043213
76.022316	87.218346
77.038414	306.927979
79.053993	128.674942
84.080902	1694.414185
85.010124	210.155807
86.095833	119.267082
91.054382	1391.640747
91.060257	164.247986
95.048233	176.005295
98.095451	171.887054
100.021339	371.532043
101.017029	45.81461
102.006256	29.043013
102.037338	3003.148926
103.053108	219.383713
104.032555	103.487022
105.070419	226.94249
106.064423	305.331482
107.049217	2964.156982
107.058113	358.745361
114.026108	15.223129
116.05043	288.815063
117.022148	358.378448
117.07	379.833466
118.041039	168.525436
119.049759	320.121918
119.084946	690.446472
120.042412	239.560425
120.079285	282.043121
121.064552	399.488678
123.026871	367.717041
129.022614	2070.230225
129.053192	85.81778
129.071808	97.096405
131.019348	125.818741
131.050201	178.359589
132.045319	267.388794
132.056412	478.389679
134.059418	369.876007
134.072189	505.453949
135.099518	68.650787
139.02179	164.556519
144.057037	115.013374
146.059814	535.402893
147.028229	61.527969
147.081116	1696.942383
148.062729	65.047401
150.014633	98.638626
151.021622	255.343704
155.038239	245.196915
157.054138	4906.112305
157.065262	168.104919
159.048904	32.100304
159.067688	228.435776
160.075851	94.111351
162.091736	151.912109
163.023087	489.381042
163.075592	197.417587
164.08342	394.495972
174.090469	369.608276
178.034607	86.78331
179.051895	146.373352
180.048676	171.329666
187.84671	23.911894
188.09549	181.785126
190.125671	151.672897
191.05658	136.323181
192.047348	142.224808
192.13797	1892.804199
201.101654	149.824539
204.114227	521.364075
218.037796	90.959984
218.063263	134.04924
221.073746	289.174377
222.059875	89.190033
223.104019	68.650787
235.064819	524.971924
235.090897	179.697037
246.068375	127.813942
263.096497	4351.978027
274.19104	74.992424
348.185028	3821.917236
348.197266	239.525421
349.242828	82.186119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222242
PEPMASS=401.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222242
SCANS=10759
43.019409	91.475586
44.049061	105.572823
55.018116	384.661682
55.054401	205.814255
56.050293	310.869019
67.054451	115.938255
69.057922	232.355377
69.066788	82.873863
70.029007	2688.325195
70.036682	69.173401
75.023033	38.976295
80.048775	233.39328
82.065269	674.530884
84.083023	75.814674
87.055748	377.565887
93.056526	76.357742
94.065247	148.061478
95.02932	259.944061
95.07251	46.015625
96.080711	395.638031
97.038971	95.613319
98.097816	80.626617
99.055565	1678.680176
103.054298	107.906883
106.065552	170.652557
107.072952	64.304535
109.044357	1986.365234
109.07753	133.294464
110.094948	121.383926
111.104202	142.152206
113.042091	80.748749
113.070168	298.709442
115.054008	31.102757
120.079308	68.152328
121.045639	90.21357
122.050079	71.561768
123.023865	12050.483398
123.035873	210.555481
123.043602	42.309006
123.060829	73.112083
123.09156	52.741074
125.071259	4758.132812
125.085213	118.154266
125.569733	42.276936
126.380623	22.645943
129.070404	67.76635
133.043762	124.523773
135.060577	948.868896
146.053604	405.415588
149.071274	1449.369507
151.087326	227.851517
153.070312	148.648224
161.078812	207.450851
163.05513	437.234406
163.0923	408.153625
165.068909	103.376602
173.07576	260.127563
175.088959	77.064102
176.064713	107.437645
177.069977	595.283936
177.085556	72.436684
188.088669	181.786407
189.094345	73.629356
191.086624	1825.366455
192.123535	31.305597
194.092285	12499.616211
194.108963	87.806656
194.114227	76.257683
206.094513	21.006708
234.128799	7556.59375
236.099426	12.409535
243.953964	12.077229
259.124573	1790.587524
260.122284	65.681007
275.120331	253.382828
276.971344	23.107418
277.030273	17.494383
277.06665	15.579799
277.134766	39001.890625
277.155121	283.870697
277.630432	17.013855
277.722015	36.144505
278.105743	11.172743
278.171265	15.278304
278.26001	40.499088
278.474884	24.042715
278.527618	24.721548
278.882751	20.359106
278.912964	23.463484
279.129333	67.797356
279.148163	116.553719
401.196472	1532.08374
491.271942	31.734365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222243
PEPMASS=423.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL292624 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)nc3CCCCn3c2=O)CC1
INCHI=InChI=1S/C21H25FN4O3/c22-17-6-4-15(5-7-17)19(27)16-8-11-24(12-9-16)13-14-26-20(28)23-18-3-1-2-10-25(18)21(26)29/h4-7,16H,1-3,8-14H2
INCHIAUX=ABLOJQGCNLNCFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222243
SCANS=10760
27.883726	11.0
35.080444	11.0
39.139454	11.0
49.825577	11.0
71.05172	11.0
85.64402	11.0
87.080223	11.0
89.708565	11.0
96.85495	11.0
119.607155	11.0
139.767197	11.0
163.095215	98.0
164.826767	11.0
173.702377	11.0
175.453827	11.0
177.473419	11.0
178.168762	11.0
188.089233	11.0
195.440201	11.0
206.175705	11.0
224.828445	11.0
234.127808	337.742126
235.078552	11.0
272.877625	11.0
283.84079	11.0
299.112793	100.0
299.120941	150.0
311.982391	11.0
350.463043	11.0
353.492126	11.0
385.621796	11.0
408.846191	11.0
423.182861	338.0
444.631439	11.0
452.682129	20.0
503.94043	11.0
608.441101	11.0
619.915649	11.0
621.042358	11.0
634.152588	11.0
660.363586	11.0
754.261841	11.0
803.773438	11.0
847.070068	11.0
857.800293	11.0
923.198853	11.0
931.195068	11.0
973.045105	11.0
995.950073	11.0
1060.077393	11.0
1062.738281	11.0
1065.381836	11.0
1084.827271	11.0
1089.156128	11.0
1101.172974	11.0
1111.076782	11.0
1112.815552	11.0
1132.75061	11.0
1160.190796	11.0
1245.944946	11.0
1253.496094	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222244
PEPMASS=487.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222244
SCANS=10761
203.05867	75.291084
225.100006	54.477715
292.108246	32.019367
398.105682	28.518858
400.124695	165.238541
439.134308	33.138927
469.145264	30.239626
487.151306	72.109329
487.156372	2415.067139
488.148163	24.777061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222245
PEPMASS=465.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenigacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2c(cccn2)-c2ccccc21
INCHI=InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)
INCHIAUX=YCBAQKQAINQRFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222245
SCANS=10762
25.237923	60.423664
44.050056	4446.747559
44.054668	182.063858
45.034012	85.534142
77.020226	114.698723
97.026596	57.479771
125.020638	952.896729
166.065262	168.401535
168.063568	1441.640869
168.078964	35.133713
170.049057	31.632998
179.061752	98.293968
180.069504	345.582794
181.076309	7212.907227
181.089691	143.346146
181.097412	15.857086
193.072861	109.158905
195.096039	42.905514
196.061722	144.911148
207.091507	492.434631
208.088104	229.282333
209.07341	163.821152
209.10672	863.453308
220.086349	65.753784
223.086685	3539.50708
224.117889	397.732697
224.252274	17.143528
225.088043	106.814079
225.102158	21010.400391
226.018005	41.11961
226.31926	28.728262
227.118393	208.233307
234.100098	108.518776
235.087067	88.695541
236.083344	85.857727
236.092484	103.44912
237.09964	142.302811
241.093811	67.120132
251.103485	144.533005
252.102524	30.114637
252.113373	3673.312012
253.097839	581.925964
262.098846	172.202454
270.12262	5232.487305
271.230042	29.875139
279.129333	42.29916
280.10907	257.059753
306.120728	11.701468
307.128326	32.039665
323.149384	24.041115
324.135681	359.188324
324.153534	20.403719
349.117615	175.359085
419.148865	11.486249
419.16925	763.199524
447.164612	1854.199585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222246
PEPMASS=355.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163151 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H15ClN2O4S/c16-10-1-2-12-11(7-10)18(15(22)23-12)8-13(19)17-5-3-9(4-6-17)14(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)
INCHIAUX=URNDSORSHGTTQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222246
SCANS=10763
22.249878	20.0
23.145502	94.0
27.82073	11.0
30.773932	173.0
31.047243	11.0
43.017929	151.0
43.939617	11.0
51.872768	11.0
56.049629	146.0
60.049385	11.0
62.632431	11.0
84.08577	203.0
85.044777	92.0
91.004425	11.0
105.08506	20.0
112.07563	980.0
112.997009	118.0
113.147316	45.0
116.392937	11.0
119.06498	20.0
124.163788	11.0
124.205795	11.0
130.08638	546.579163
130.09169	144.285019
134.004013	590.0
135.014038	238.0
137.33432	11.0
142.084717	72.0
142.97049	274.0
162.011902	87.0
166.121811	39.0
169.875595	26.0
169.982391	4743.441406
169.996399	123.0
170.057831	13.0
171.959702	66.0
173.088135	53.0
173.824524	21.0
191.934189	11.0
197.977097	5606.214355
198.767532	32.0
198.98613	188.0
199.973877	474.0
201.074844	48.0
201.663223	40.0
202.252472	11.0
208.936203	11.0
219.519058	11.0
225.972504	457.0
229.915421	11.0
252.217255	11.0
253.565979	11.0
262.221924	11.0
287.567993	11.0
289.510193	11.0
295.116974	95.0
331.051636	11.0
336.296051	11.0
337.379883	20.0
354.869537	11.0
359.184479	11.0
368.097504	11.0
371.225922	11.0
409.468872	11.0
462.654449	20.0
464.047333	11.0
527.839783	11.0
536.346252	11.0
536.5354	11.0
537.33606	20.0
585.950562	11.0
601.93457	11.0
603.770142	11.0
689.049927	20.0
881.625793	11.0
896.141724	11.0
1017.898499	11.0
1064.766724	11.0
1067.474487	20.0
1067.905518	11.0
1074.650024	11.0
1075.782959	11.0
1116.696045	11.0
1120.246826	11.0
1125.341187	11.0
1132.010742	11.0
1204.4729	11.0
1207.461914	11.0
1220.573608	11.0
1273.078735	11.0
1287.352417	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222247
PEPMASS=377.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163151 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C15H15ClN2O4S/c16-10-1-2-12-11(7-10)18(15(22)23-12)8-13(19)17-5-3-9(4-6-17)14(20)21/h1-2,7,9H,3-6,8H2,(H,20,21)
INCHIAUX=URNDSORSHGTTQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222247
SCANS=10764
95.086357	64.945023
105.066345	14.601584
108.091118	17.078133
245.043076	12.116793
377.029205	155.618942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222248
PEPMASS=417.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Forasartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2cnc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
INCHI=InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
INCHIAUX=YONOBYIBNBCDSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222248
SCANS=10765
53.038708	102.329094
56.049629	117.396751
78.034668	364.797943
80.049644	689.370422
81.044014	216.560791
82.064499	72.850929
84.080879	72.863182
105.045792	75.680611
115.05584	97.316925
116.050255	100.383324
117.062836	70.901909
126.102715	117.692566
127.054604	1151.568481
128.048981	253.37886
129.069031	483.295166
130.040268	45.031731
131.060654	85.860596
139.055084	124.33445
139.111938	344.055145
140.050415	482.529816
145.065552	212.736771
152.061844	638.47699
153.0569	263.378571
154.065033	3851.028076
154.081161	118.797691
155.060379	255.609756
164.049713	106.438538
166.066483	635.500488
167.060181	219.087677
168.080505	54.546886
171.061264	46.142647
179.060608	558.195557
179.071381	65.173637
180.080826	3081.942139
181.075989	3230.155762
181.088989	1224.150757
182.106384	21.947718
182.114044	34.711651
182.165253	5399.92627
182.178894	110.729202
188.115082	68.255615
191.060928	508.610352
193.065414	228.862747
193.07692	875.348633
195.092117	39.453312
206.070328	375.787872
207.079071	6362.131836
207.096741	54.184433
208.075378	107.408676
208.086777	21328.587891
208.103851	61.990028
208.922577	17.498077
209.07312	52.410267
209.110138	39.705524
209.632843	35.925655
209.658081	27.209904
210.002975	36.364372
211.388855	11.089626
236.090927	66.568794
264.150726	68.411385
289.142578	115.248711
303.162048	52.378235
317.172028	140.433533
317.179321	91.915596
318.183685	494.522034
320.123383	23.17252
331.192841	540.492798
332.207794	80.708237
360.230255	1032.637085
360.24823	98.622658
372.217041	62.204117
374.234528	645.99823
375.247345	109.173248
389.245087	1731.824219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222249
PEPMASS=616.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefteram pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)
INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222249
SCANS=10766
34.667179	10.698413
176.00058	71.159119
248.985077	146.039062
300.027985	41.652096
372.025238	29.347778
456.05307	827.569458
615.481262	11.640507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222250
PEPMASS=594.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefteram pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C22H27N9O7S2/c1-10-26-29-30(27-10)6-11-7-39-18-14(25-16(32)13(28-36-5)12-8-40-21(23)24-12)17(33)31(18)15(11)19(34)37-9-38-20(35)22(2,3)4/h8,14,18H,6-7,9H2,1-5H3,(H2,23,24)(H,25,32)
INCHIAUX=UIYAXIPXULMHAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222250
SCANS=10767
26.767258	58.167187
41.039394	126.178017
53.039402	92.430534
57.020527	48.982113
57.070137	6974.627441
57.077732	187.748077
80.049927	148.629395
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107.060501	143.493668
108.071472	39.568867
109.070236	111.244354
112.021156	403.401215
113.999557	175.486389
120.054161	35.204498
124.02124	280.989197
125.004036	1862.361816
125.014381	63.212166
126.002373	101.936317
126.995125	52.154007
129.143753	40.275894
134.072693	116.492424
137.015656	191.975693
139.03183	666.08429
140.016296	873.251831
140.999481	520.85144
151.050095	75.392128
153.012558	51.226536
153.021866	37.979622
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158.028793	131.616119
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180.004669	18.018042
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184.017075	89.766479
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242.084412	151.461243
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244.065643	161.527969
245.049988	70.012573
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247.015503	53.201679
248.017365	699.906067
249.063339	65.841156
252.053253	53.624065
258.02124	68.255592
264.038422	43.006504
265.018982	76.022339
268.071472	55.068424
272.090759	25.483358
274.019196	122.172539
274.030792	20.974174
275.019653	38.500549
275.029205	220.773956
277.020111	85.467216
277.042725	34.699203
277.047943	262.995911
279.037598	1165.298828
292.03125	271.001343
294.074554	27.706726
296.064178	41.596008
303.022461	145.332321
303.027527	21.966219
306.047821	1968.707886
307.074066	26.32081
319.018768	219.475388
321.007782	15.600119
322.041077	85.337845
324.058533	762.519287
324.066772	41.957035
325.052277	42.974609
350.036591	460.179718
358.080383	43.843292
368.049896	356.546204
370.042236	102.762054
408.114807	69.818779
436.111664	42.960495
452.10611	194.849701
480.101105	78.625481
482.119629	203.639206
483.131134	12.833004
510.10672	70.368828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222251
PEPMASS=514.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCALERET [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)O)ccc(-c2ccccc2C(C)OCC(O)CNC(C)(C)Cc2cc(F)c(Cl)cc2)c1
INCHI=InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)
INCHIAUX=UNFHDRVFEQPUEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222251
SCANS=10768
23.750669	26.419394
35.112953	19.933687
53.040241	19.478132
55.054382	189.329086
56.050087	200.509811
74.060005	825.133423
91.054352	36.821896
92.070786	2541.353271
103.053711	501.059509
103.065132	30.794268
117.070824	351.917358
141.072372	132.405869
143.005478	2451.520752
143.016327	40.333042
145.003662	177.275864
152.063049	269.274811
153.070618	582.374207
155.085358	270.593445
157.020706	69.739532
165.069839	3325.179688
166.903366	15.444862
166.985703	29.44982
167.071854	63.174961
167.085419	13093.529297
167.100098	155.38063
168.261749	25.591612
168.909546	13.278355
169.19313	12.311112
178.078979	228.861526
179.076675	32.86253
179.085236	813.470032
180.093262	6940.348633
180.110031	38.744831
180.892258	23.462116
185.053833	245.414825
192.840424	25.129169
193.100922	1525.888916
195.094589	47.970856
195.116974	33258.128906
195.132431	97.01754
195.13591	36.939735
195.81926	14.87573
195.902542	13.462179
196.021973	18.577024
196.138504	35.713791
196.854141	20.729939
221.096115	393.340546
239.105881	1008.380371
276.116913	376.990356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222252
PEPMASS=448.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222252
SCANS=10769
21.436594	11.0
34.229843	11.0
47.867397	11.0
57.830849	11.0
69.058891	20.0
72.157463	11.0
81.070152	135.0
94.367111	11.0
97.026596	89.0
127.525406	11.0
136.122223	11.0
138.58136	11.0
145.037277	11.0
198.145798	11.0
201.939896	11.0
206.825699	11.0
246.710281	11.0
253.355942	11.0
265.979034	11.0
283.745514	11.0
304.159088	62.0
312.593018	21.0
375.215881	58.0
375.401489	11.0
401.650177	11.0
402.305145	11.0
403.780823	11.0
410.295624	11.0
412.908478	11.0
447.218414	70.0
463.803772	11.0
501.658325	11.0
516.727356	11.0
523.978699	11.0
558.065735	11.0
568.802429	11.0
605.036621	11.0
638.050354	11.0
648.950928	11.0
649.158997	11.0
689.577698	12.0
715.200867	11.0
739.752808	12.0
775.458313	11.0
831.943787	11.0
835.807922	11.0
901.434143	11.0
990.307556	11.0
1120.478149	11.0
1122.539917	20.0
1137.915649	11.0
1151.796387	11.0
1184.151489	11.0
1190.125732	11.0
1225.231201	20.0
1230.82312	11.0
1262.699097	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222253
PEPMASS=466.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222253
SCANS=10770
44.98	822.083862
55.01757	268.698517
77.038643	520.582581
79.054337	227.719727
81.033897	131.280273
89.038055	179.513977
91.054268	658.441956
93.032288	84.476707
107.049156	850.242493
111.043182	135.812881
115.054222	360.399597
116.06514	176.810303
117.036018	112.183746
117.069618	631.256775
118.039848	256.229889
119.049026	1377.809937
122.039337	408.688416
123.043633	955.001526
125.993683	381.138306
129.070953	165.161743
131.049927	174.221008
133.030655	153.928055
135.043884	8863.495117
137.023605	214.464813
138.030945	1163.075317
143.047256	857.59198
145.065414	299.59198
146.034637	320.033905
147.043854	3049.448975
154.012238	641.967712
159.044174	321.014496
160.052933	348.066772
165.070374	181.922104
166.011917	16045.388672
166.023972	408.630707
167.006546	132.945419
167.019745	16063.521484
167.054626	116.825569
167.085205	94.407677
168.009567	232.525665
173.059479	1339.099854
179.08519	113.922104
194.070663	117.087212
207.079391	203.931412
219.078506	82.96273
222.246399	26.697721
232.057953	98.1558
235.075134	505.82605
236.083572	772.247009
247.075928	66.398811
249.091537	411.642181
253.082733	293.701874
254.045044	172.862839
260.053528	330.878113
260.082764	150.838257
263.070251	1728.072266
266.041565	89.087212
266.063568	71.862839
270.035583	257.920013
273.021851	83.04995
276.054657	75.1558
277.087616	387.140533
281.081146	2012.349609
282.086823	2844.747559
288.049713	3550.706543
295.047943	124.651138
295.097656	892.321716
298.034088	129.990677
299.090881	360.579041
300.050995	474.053894
300.098633	851.397583
300.109192	143.884842
301.055634	1554.898315
302.041107	106.077896
303.060547	60.099899
303.090179	46.701088
311.040558	643.443481
312.048706	1912.69519
313.056366	3522.605957
314.045898	128.773041
326.063843	140.01268
368.111938	135.694351
369.118256	231.0
374.0979	102.812889
382.064697	93.193062
382.087952	45.065216
400.081848	126.073624
402.096466	1504.438843
420.107361	380.380585
430.090637	4315.291992
430.124481	56.292961
430.685333	18.738354
448.101349	5665.262695
448.132324	97.878105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222254
PEPMASS=454.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1
INCHI=InChI=1S/C24H27N3O4S/c1-2-9-21-14-15-22(26-32(30,31)18-20-12-7-4-8-13-20)24(29)27(21)17-23(28)25-16-19-10-5-3-6-11-19/h3-8,10-15,26H,2,9,16-18H2,1H3,(H,25,28)
INCHIAUX=ZJVXSRIHLKGSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222254
SCANS=10771
22.017763	36.851028
51.023743	48.936043
54.034214	324.485291
65.038734	1710.276611
73.554794	64.031281
77.038445	282.815948
79.054916	1126.885132
81.044594	341.478363
81.057579	258.955353
82.052818	214.059204
90.861214	101.283295
90.894257	137.517853
90.977303	129.408997
90.989914	25.807795
91.006432	112.583336
91.039459	90.063133
91.044067	192.277588
91.054276	177092.53125
91.065971	6215.946777
91.136322	50.680878
91.188911	31.592541
91.331284	454.297607
91.33728	453.919769
91.511299	60.408424
91.600273	31.700068
91.744926	29.952227
91.769218	37.416401
91.793953	38.858463
92.049149	127.13858
92.091476	30.910952
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92.862801	37.961765
93.044388	161.490097
94.053078	34.762123
94.065125	580.420471
95.039543	122.341034
95.051765	100.815712
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106.065292	868.73822
107.04882	1308.289185
107.060966	624.853455
107.066872	38.452026
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108.068077	777.449402
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119.071838	153.632248
120.070396	218.2789
120.080544	369.393341
121.073746	259.680359
121.08696	438.059143
121.100471	49.492138
122.059875	83.34436
122.09388	127.052658
123.055084	6894.97168
123.091797	1875.752686
124.076302	42.495033
133.077362	325.296753
134.047821	165.871582
135.055374	673.846313
135.092194	1276.701294
135.918594	64.635086
136.063095	13471.331055
136.075348	190.238708
136.08136	71.687614
137.08371	3716.49707
137.106033	514.212097
148.061111	218.149872
148.075836	443.444977
149.071152	2160.549072
149.082382	376.711212
151.086487	4330.133301
152.08548	143.219055
152.094543	7349.745605
152.103455	216.941238
163.012314	36.887333
163.051193	1036.557617
163.08667	5082.158691
164.059113	1131.174194
164.106903	105.354881
165.102188	12068.178711
165.397552	35.062164
166.077499	206.75766
167.081741	115.159279
169.073471	104.224113
177.065384	817.130737
177.101288	163.963043
178.06749	138.563705
181.044403	236.02037
181.10025	346.068512
191.080414	528.234009
192.089035	5986.601074
193.097839	1037.418457
196.099625	135.329285
199.055801	245.983566
199.088409	93.589333
211.054153	83.622406
212.095581	180.246109
212.146484	95.050529
213.102234	1611.305542
225.10553	48.47942
225.139252	914.891724
225.148834	58.21883
227.118973	131.820511
227.155014	504.420288
228.158859	58.023705
237.142715	39.955776
239.048157	389.381165
241.13353	2262.331543
242.141602	4651.937988
255.149094	7300.368652
283.143219	7649.635742
283.166809	66.436501
289.108643	41.64006
299.163086	1474.995728
332.188507	112.755226
347.10556	5006.859863
348.09671	207.378876
349.103882	322.329987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222255
PEPMASS=531.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3104768 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(CCOc2ccc(OS(C)(=O)=O)cc2)cc1)SCCc1ccc(O)cc1
INCHI=InChI=1S/C27H30O7S2/c1-32-27(29)26(35-18-16-21-7-9-23(28)10-8-21)19-22-5-3-20(4-6-22)15-17-33-24-11-13-25(14-12-24)34-36(2,30)31/h3-14,26,28H,15-19H2,1-2H3
INCHIAUX=CAFIEJZOSNGNBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222255
SCANS=10772
21.037073	11.0
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120.574432	39.0
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121.072548	260.698914
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165.036667	2166.163818
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656.06012	11.0
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841.648254	11.0
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960.484985	11.0
960.932861	11.0
1266.021973	120.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222256
PEPMASS=451.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPACK [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)CCl
INCHI=InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)
INCHIAUX=KWPACVJPAFGBEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222256
SCANS=10773
60.048264	112.465431
70.059494	1768.560059
84.07695	70.860344
98.057343	84.689087
103.053383	69.331421
112.075058	835.565735
112.087502	72.566528
120.079834	975.291565
131.047333	41.726646
136.087296	236.635132
140.08197	27.827993
154.097122	318.14975
190.074707	73.491058
228.104446	46.12318
284.144012	56.360031
287.12735	505.304901
289.121918	136.410004
415.244019	74.204811
451.219666	235.923798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222257
PEPMASS=421.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IN-1130 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1
INCHI=InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
INCHIAUX=RYKSGWSKILPDDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222257
SCANS=10774
42.021477	126.475189
65.032524	968.512695
77.034363	829.090088
79.050148	1213.869995
89.035988	165.864166
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106.063339	3265.664062
106.073059	115.612793
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134.059464	3446.50708
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143.059784	608.885132
153.071777	66.870491
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204.081619	110.944908
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246.103729	153.827271
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286.106628	88.058723
336.125092	47.486324
349.143738	253.899567
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376.008942	55.10397
376.128662	217.861832
376.156738	102394.421875
376.179657	1858.001953
376.431061	19.744661
376.71756	44.103504
376.729797	126.191719
376.827179	55.909637
377.275726	13.332894
377.299469	36.106503
377.448181	22.364307
377.602112	43.16151
377.615051	42.005741
377.676697	10.259029
377.899536	33.59296
378.052582	34.305317
380.370544	31.940063
380.434875	29.926668
404.101349	103.949493
404.126526	169.296768
404.150421	40308.757812
404.173553	348.380981
404.436462	56.611462
405.057159	22.812048
405.181793	100.807175
405.330841	46.784191
405.612305	15.991123
407.234833	39.086643
421.125763	186.209915
421.177612	49129.839844
421.202911	464.659485
422.161469	3644.309082
422.58316	50.593014
422.614777	36.03236
422.995483	59.156963
423.105316	20.846594
423.209076	17.644022
423.310669	42.108967
423.710052	19.625456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222258
PEPMASS=382.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=QQRFLGRIDNNARB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222258
SCANS=10775
39.009609	424.884277
41.026455	380.317352
42.021641	655.42395
42.028362	112.997269
43.042225	575.39325
53.030655	206.013123
55.045918	854.694641
55.05135	77.333313
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58.0574	13730.555664
58.777058	12.101798
58.809978	21.895962
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65.032593	287.157562
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67.04847	1765.779297
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69.064445	792.650452
72.0756	39.855507
79.05011	1056.905029
81.066055	10874.311523
81.073235	292.245026
82.061302	2077.533691
83.045471	185.970108
84.042404	54.772141
84.077232	26195.46875
84.086594	160.384201
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84.104866	20.045012
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85.172035	27.457552
91.038734	282.658997
92.046898	1853.745117
92.054428	40.658009
93.066681	413.870758
94.062164	104.195908
95.082993	2779.111572
97.098022	106.363007
108.091827	353.968964
110.05146	87.604355
110.058693	5776.119141
110.069885	154.503784
111.05764	81.984268
120.044495	106.995132
121.099693	174.340134
123.1157	12187.058594
124.04493	12.960917
127.085876	61.907555
140.143188	372.888397
142.946548	45.912907
169.960754	2063.153809
171.958893	743.687683
171.976318	386.285675
181.960373	230.928192
183.146393	129.270081
183.958191	16.804186
197.954865	1211.083252
199.953278	233.122894
242.975937	62.11208
252.960388	648.121887
254.957108	142.185425
273.002533	86.292542
283.007019	161.865555
291.011932	212.133133
291.996063	189.226212
293.011688	32.46563
308.909271	37.973682
309.023315	12099.396484
309.042267	87.309692
309.050903	36.999855
310.037811	50.746777
311.021362	5584.161621
311.03714	85.215195
364.102112	70.563942
367.088562	75.788803
382.113434	1439.632935
384.105133	313.254791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222259
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CINANSERIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)
INCHIAUX=RSUVYMGADVXGOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222259
SCANS=10776
27.966003	75.697014
58.057434	1775.21814
72.074875	158.025299
77.034019	7736.047852
77.045143	99.831139
84.076691	592.983887
86.092987	1125.20874
94.062057	394.974518
95.045143	308.131073
102.044601	390.90918
102.870071	74.142853
102.917267	10.840903
103.05246	105271.773438
103.064835	2720.607666
103.140358	16.810501
103.352692	219.514526
103.478371	26.545147
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104.000793	14.184711
104.008804	49.887623
104.221962	17.543222
104.463905	15.095572
105.04425	118.294113
117.067848	206.728333
118.067276	1440.843872
124.019989	389.902283
131.013947	63.455643
131.037842	103.134636
131.048325	93865.984375
131.062531	1091.177246
131.509628	22.910557
131.65213	10.577268
131.81076	17.475199
131.953094	17.522499
132.355286	23.26054
132.433426	20.853653
136.021393	267.687286
138.036392	799.536316
148.020966	31.186417
166.069336	975.564941
211.126923	2364.951904
238.065704	105.64962
296.111084	164.112564
341.168427	740.662109
341.187256	36.532665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222260
PEPMASS=388.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nufenoxole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1
INCHI=InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3
INCHIAUX=CVOCKGAVXLCEGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222260
SCANS=10777
42.021751	36.016254
44.037991	185.794266
56.00523	233.704086
56.041176	61.537895
58.057613	211.74115
65.031837	49.913795
67.047371	80.37117
68.043579	34.155003
69.039337	274.680664
77.033897	159.116577
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82.061401	1429.312866
82.072685	38.964455
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83.069885	106.456566
85.035591	71.891541
90.043541	24.440916
91.043823	47.527317
91.051292	3142.991699
91.057594	46.56498
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96.078026	55.441734
103.037781	49.765965
103.052231	1823.731812
105.031403	160.248184
105.068024	220.844147
110.094971	74.011238
111.102692	394.007294
115.05307	13473.103516
115.063667	105.218216
115.067528	49.912029
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116.191849	12.058502
117.067863	64.549873
124.111359	526.298767
128.060501	69.900238
130.063934	313.351715
130.068268	16.3967
132.043823	362.938049
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152.063599	206.399994
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165.069489	845.444885
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167.093689	157.465332
178.077545	2136.141846
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193.113052	21.196863
199.084991	18.105423
200.093491	58.863453
203.087799	36.789326
208.075089	123.328751
208.111847	908.936157
217.089722	122.148849
218.095673	755.939087
219.09256	94.532143
224.144684	19.881907
235.118759	50.901882
235.124527	68.825813
236.130753	49.161308
249.102936	139.517288
251.116898	48.700157
277.048889	11.680295
277.104156	16.927599
277.116608	80.177399
277.133453	27903.519531
277.152954	113.591972
278.172516	17.793285
278.179535	17.354013
278.477234	14.199483
278.498108	18.786467
279.153931	51.581528
279.798157	10.622303
357.436096	25.16501
388.152222	31.983292
388.169495	28.53483
388.238556	10005.277344
388.25943	58.15662
388.263153	29.847256
388.273712	45.65749
389.217377	10.996008
390.102783	14.630851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222261
PEPMASS=396.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Way 100135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
INCHI=InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
INCHIAUX=UMTDAKAAYOXIKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222261
SCANS=10778
42.021767	2316.320312
44.037647	548.452881
51.013283	67.675438
56.041374	882.517029
57.061897	200.526337
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80.045425	67.585594
82.061478	2594.554199
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83.062134	56.136131
91.051117	384.356293
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120.043671	370.171417
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122.058342	117.991409
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136.074768	454.333221
142.064896	45.122028
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148.075302	1113.116455
150.090714	275.6651
159.067871	57.776897
160.069565	38.738518
160.077072	144.05011
161.106293	39.347149
162.08017	318.980133
162.091385	8235.755859
162.099533	31.688349
162.1073	138.195389
163.069916	22.593172
164.106323	160.894745
174.091354	649.745483
174.114899	305.455719
175.086304	1807.520386
176.106857	107.468285
177.101807	1824.473022
189.10289	262.980652
190.110092	20929.101562
190.123718	260.261475
191.010681	12.714053
192.106812	54.37442
203.116974	58.158691
204.122833	167.648697
205.133545	55074.070312
205.15094	655.597107
205.50322	12.648813
206.06839	11.78768
206.079391	13.186651
206.259293	24.798779
206.297592	40.343662
206.320206	30.370998
206.349533	20.339756
206.544739	22.01203
207.12468	28.979261
396.265656	503.113953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222262
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melitracen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12
INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222262
SCANS=10779
41.02565	86.429718
42.021873	901.397949
56.041264	104.18721
58.05756	2095.724365
70.059555	1201.595703
72.075241	323.422058
77.033859	308.230316
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84.077271	5809.542969
84.090805	125.606476
85.083725	336.443024
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103.052261	83.773468
105.068222	1455.415405
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119.084023	53.64093
127.051628	91.060829
128.062286	330.013123
131.085312	564.116394
133.101288	63.214779
155.088013	182.259445
165.070847	76.944923
169.101013	69.521118
178.07695	423.493591
191.08519	684.365723
192.092377	1795.929565
202.076324	676.906738
203.082733	713.433289
205.101105	1026.366455
206.108444	2098.720459
207.120255	179.826736
215.08316	220.613129
217.101822	4331.300781
220.123138	90.045883
221.134094	396.392792
232.124664	9072.259766
247.148376	5088.54834
292.206451	809.040588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222263
PEPMASS=517.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1093403-33-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1
INCHI=InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)
INCHIAUX=LAMQVIQMVKWXOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222263
SCANS=10780
70.98954	359.542938
105.043289	72.849449
134.004868	95.543701
175.032486	699.654968
203.027252	2037.646484
205.022842	46.097675
242.039749	86.653236
256.052734	37.052677
298.043671	30.272596
308.031342	70.010803
341.100769	59.802856
341.113068	40.211803
412.063477	43.440994
412.069855	59.365189
430.080261	58.236649
517.146606	72.501945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222264
PEPMASS=328.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222264
SCANS=10781
39.008762	139.422211
41.026154	474.065918
42.020756	127.79261
55.009125	364.264679
56.04105	232.818375
67.04776	260.99823
68.04406	213.177307
70.060539	224.401184
77.033752	316.641846
80.045265	364.1521
81.030807	79.082932
81.064972	251.555908
84.076248	316.174622
91.051895	517.519165
93.05471	172.969894
96.078987	399.860565
103.052521	174.5923
105.053673	89.961212
105.066727	246.155334
109.06234	90.231209
115.051025	281.201752
117.067711	157.403671
118.064514	293.868103
120.080315	644.889343
121.062286	134.015137
123.042038	183.882187
127.050987	92.645241
128.06134	288.250122
130.062103	129.975693
131.047028	294.60556
131.087677	110.432587
133.064819	82.138748
135.06514	83.974052
136.078384	75.939507
137.079971	68.362617
141.069641	369.353882
143.049484	187.995712
143.087326	87.816711
144.083115	73.535454
145.063202	181.660263
146.059235	447.586182
147.044312	200.266251
147.080612	115.763527
149.058044	192.87886
149.085999	82.780014
152.062592	261.927399
153.070847	574.207153
155.081375	115.222321
156.083405	226.055984
157.063873	447.826782
158.094574	575.938782
161.059357	1881.782471
165.071365	162.344208
167.072601	84.398621
167.08551	171.636658
169.063721	273.33374
169.099854	155.473526
170.092712	105.256622
171.04422	164.149475
171.07959	336.742432
173.059631	856.16095
174.055267	151.338211
175.077957	161.72847
179.086395	233.266098
181.064301	1177.307983
181.085007	116.651405
183.069534	199.797287
183.082123	175.013214
184.048782	182.509796
185.057556	487.60025
186.092087	822.206299
187.079437	108.134789
190.07692	66.939995
197.061401	205.819366
198.093628	590.19281
199.075653	1206.776001
200.071045	116.652222
201.090607	368.226074
203.072876	96.038574
208.079895	67.499153
209.05809	131.291412
210.066345	219.78479
210.091034	96.777122
212.071869	2942.960205
213.079285	276.773865
213.090057	375.934326
214.086563	851.952454
215.067978	82.930382
215.107025	92.471092
221.097412	77.310272
223.104874	104.71582
224.069122	138.958893
224.086609	120.700233
224.108536	88.917542
225.091019	348.085052
226.084625	436.530945
227.070007	1139.848511
228.107758	117.82737
235.076447	73.027573
236.105637	74.27272
238.121124	143.497391
239.107925	73.490547
240.102783	341.156769
241.073761	124.189758
241.108826	859.798645
250.081512	119.394165
251.096497	250.636429
252.076691	138.071014
252.102356	587.266479
253.109406	5529.326172
254.080078	255.261932
255.098312	287.028961
263.097321	103.67215
264.101532	321.413361
264.13916	171.367065
268.096954	321.630371
268.133331	5407.781738
269.10495	2722.105469
274.121887	138.53392
282.114075	211.725784
282.15152	348.328522
292.133087	565.421265
295.126373	90.256477
310.143829	23836.953125
311.130524	83.220352
328.15509	2564.838135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222265
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC26665 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222265
SCANS=10782
41.026222	128.113861
45.02216	48.532257
53.030254	168.906525
57.026108	48.727806
61.022179	138.210388
67.048462	22.370958
69.02829	352.029968
71.04406	80.78347
77.033829	394.725677
81.02951	390.71579
85.024971	482.967773
89.035858	333.42514
95.046371	191.130035
97.026039	229.516724
99.041725	74.026314
105.030746	506.060455
109.026985	146.692673
117.032471	258.838257
123.043007	5690.661133
123.054276	111.955711
123.061264	16.852755
133.027939	3215.458252
133.043365	16.550432
135.044998	391.961823
151.038788	941.638733
179.034058	12277.958008
179.050156	41.338406
179.059494	56.828293
179.224335	33.073502
180.103989	20.506355
180.26651	25.656332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222266
PEPMASS=376.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8445131 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H22FN3O4/c1-9-6-22(8-14(9)21)16-13(20)5-11-15(18(16)27-2)23(10-3-4-10)7-12(17(11)24)19(25)26/h5,7,9-10,14H,3-4,6,8,21H2,1-2H3,(H,25,26)
INCHIAUX=JDWLROHWYAZRBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222266
SCANS=10783
39.009159	144.186859
41.025726	286.532959
55.045952	457.950958
56.040565	131.05101
67.047836	391.506622
68.043182	152.173111
80.046143	334.427185
82.062035	350.073578
84.077316	510.928894
93.069138	186.399216
96.079414	294.826874
122.040436	118.062286
133.030319	228.424728
136.054916	196.676804
143.060303	128.354095
147.04744	441.484161
148.042877	161.64003
150.069092	154.124573
151.043152	206.560577
156.080582	100.430603
160.041901	1152.628906
160.05481	441.636597
161.026993	69.303093
161.064468	397.496887
162.05867	80.543892
163.047409	98.528694
163.065262	273.022125
170.059143	239.574799
174.058365	540.419373
174.072449	212.597839
176.048782	300.677002
177.083328	185.0
178.029282	86.314369
178.062332	213.342819
180.046295	79.215302
181.044098	144.518387
187.06749	350.769867
188.03627	492.42453
188.050812	524.433838
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192.044067	429.401672
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200.048767	199.065231
200.069183	98.846985
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202.029343	188.648361
202.053635	456.016998
202.065063	1546.047241
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210.080017	212.368317
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215.061325	2532.938965
216.046738	124.062286
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216.105759	3022.190674
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217.076691	1842.369385
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219.030807	78.17852
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219.0681	558.532104
224.109161	144.787643
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228.086426	89.835701
229.077209	1925.744385
229.102249	100.113289
230.084671	2660.927002
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232.116364	171.812653
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241.078308	461.056396
243.055145	245.416504
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243.130554	188.705246
244.10054	11892.860352
244.118637	67.240807
245.071564	507.654236
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251.117889	781.213074
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255.129028	108.946053
256.101196	1047.904053
257.06543	95.620399
257.073578	249.164291
257.108643	3010.664795
257.128876	74.923492
258.079926	2422.218506
259.087311	3282.884521
259.109192	82.051003
260.058594	86.087791
269.109436	258.356781
271.088409	398.73172
271.124176	10312.185547
271.138245	100.297379
272.103821	120.929375
272.149872	79.371254
273.071808	134.339874
274.11084	365.423431
274.122589	169.696915
275.08429	169.728287
282.116394	483.173553
283.124512	6680.180176
285.104218	6420.169922
287.082855	1178.637451
290.130646	102.359978
298.107147	90.606178
298.115265	115.923492
299.085052	232.179459
299.11911	2419.292969
300.127228	7481.321777
301.084473	100.657188
301.158173	319.996063
304.185516	61.937714
305.09137	1071.447144
315.15033	12551.6875
315.165131	101.838646
316.110565	325.374817
329.13028	159.875427
332.172668	186.472794
332.18161	88.810204
338.146637	156.133392
341.133301	75.113289
343.135803	229.008347
358.156403	2121.007324
359.141266	2126.442871
376.169525	716.21759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222267
PEPMASS=402.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)
INCHIAUX=LCDDAGSJHKEABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222267
SCANS=10784
39.009743	84.900604
41.026157	95.567482
43.005489	195.381714
44.037888	859.861145
54.025009	53.633644
56.042164	531.731262
57.061806	431.599792
58.056866	215.705109
60.037212	613.320862
68.043396	105.111084
70.023041	267.210663
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86.056648	4065.417969
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101.068253	707.769531
103.084663	6470.244141
104.091011	72.834648
113.034019	74.32061
113.058823	101.765778
113.069389	51073.171875
113.082436	471.991852
113.089668	54.775513
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113.635155	33.611408
114.052048	21.654785
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115.092278	34.485195
127.034447	5313.005859
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127.052803	45.697742
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134.040131	373.42868
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154.046219	6269.876465
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154.998581	67.509506
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155.09581	242.305527
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171.041122	658.214661
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174.062103	154.984802
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199.035919	326.237854
216.065521	467.181335
217.045609	72.272377
234.072739	337.720276
242.079742	68.1064
299.098999	459.524078
300.133911	148.9366
311.100403	401.427856
316.132477	69.387001
328.129028	215.577866
329.104218	214.257401
329.114777	89.276222
346.1362	384.292023
346.155914	88.72776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222269
PEPMASS=342.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-816336 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2
INCHIAUX=OAAZMUGLOXGVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222269
SCANS=10786
50.005348	19.82366
51.013058	71.69709
53.030205	72.040382
55.010857	31.592052
55.045891	116.789833
56.041786	53.18959
65.033165	268.777069
67.04847	2352.232666
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74.055397	165.073685
77.034416	823.952332
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103.053566	330.686646
105.032036	317.055206
105.067932	4461.916504
105.075508	31.562246
105.083687	12.154205
107.046692	203.771698
107.083412	259.618042
115.052788	1040.847656
117.050117	28.672943
117.068665	5071.691895
117.079918	97.280731
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118.077072	343.827881
121.100525	504.563171
121.105499	27.313747
127.052437	50.793491
128.061264	674.598145
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129.069	3007.880615
131.066086	38.608006
131.084854	8553.785156
131.10701	21.152615
141.069229	1988.581299
143.084808	3841.03418
143.100296	50.511963
147.117294	62.7122
149.095932	170.201279
152.062683	139.523376
153.070557	281.919708
155.06163	51.115105
155.085251	6511.625488
155.094055	141.974258
155.979736	14.640114
157.100708	259.620331
165.07019	105.060211
166.076782	170.899551
167.085373	9690.736328
167.100128	71.678093
169.100357	66.416183
180.094681	68.906441
181.101959	985.105835
183.116272	121.256622
194.108627	33.519417
199.149353	646.011536
209.13266	21500.25
209.14743	124.864288
209.995621	10.772203
210.07843	18.013386
210.113724	18.074497
210.176331	12.950362
211.12883	11.137661
227.116928	14.095201
227.130859	56.711773
227.143417	21497.046875
227.16124	80.618355
228.963928	23.714024
229.076706	15.393717
246.149048	43.245148
264.159241	195.916077
342.186859	77.246613
342.206604	4047.410156
342.226105	78.688232
343.220917	123.651428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222270
PEPMASS=520.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222270
SCANS=10787
23.241257	57.194908
39.009155	165.347382
41.025646	335.119965
43.006676	46.229675
43.042461	1090.556763
55.046005	123.378693
59.041424	182.314041
63.001427	77.113533
94.986214	119.783241
105.008148	137.412811
112.99807	277.232758
122.071587	34.53368
134.07193	74.407394
135.053162	168.306549
136.061188	2128.317139
148.060776	417.404999
149.081818	130.151062
150.078308	69.756653
153.031555	203.154709
159.065781	1062.876587
161.081039	94.583214
176.093002	12353.255859
176.103592	220.75769
177.087097	75.42926
188.09285	218.813721
192.085159	112.867958
206.103485	6627.102051
206.121323	118.329834
207.098999	59.325596
207.148788	19.998192
212.032028	96.739624
218.141449	54.012054
240.064285	1477.026978
240.070694	29.711161
243.064484	67.072327
248.15065	87.164703
252.065063	284.918793
270.075165	38163.019531
270.095093	175.001984
271.053436	61.663227
271.294128	29.42815
271.445984	14.61923
271.730682	54.21088
272.073761	44.746941
282.075989	681.749817
282.11145	255.516739
288.013275	77.608749
288.085358	18956.007812
288.10083	50.941517
288.108917	81.42054
289.080627	118.134674
300.085815	4130.899414
300.100922	171.073578
312.122467	1683.921509
330.132629	953.753357
344.074493	982.05719
344.080261	96.269699
345.07193	89.885155
386.124023	205.791107
404.131958	208.232422
446.179138	57.704147
520.178589	36.331009
520.183716	54.806839
521.183899	123.68232
531.469116	15.164921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222271
PEPMASS=542.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222271
SCANS=10788
176.092392	127.063217
206.103943	414.463379
228.08667	42.958015
292.057587	1901.531006
293.321533	16.735674
310.067322	525.214417
310.082428	19.086048
426.118469	42.475983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222272
PEPMASS=344.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=KAAZGXDPUNNEFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222272
SCANS=10789
42.021778	1067.547607
44.038132	113.657066
56.041996	203.196213
58.057377	2012.148926
58.064423	65.617737
68.043304	120.291214
69.051865	81.375298
70.059311	208.057846
72.07621	158.834808
77.035324	53.918068
82.061699	129.859741
84.076988	4798.669922
85.072052	440.074707
95.046227	44.882496
99.089775	210.506638
104.045715	52.773994
118.062798	148.947952
138.391724	63.68277
164.047638	338.430206
164.0625	91.138428
177.054092	98.690842
177.060104	133.895813
184.019257	45.51593
193.088531	43.381145
206.084442	52.887421
206.827713	46.893955
208.021881	765.347351
209.014603	46.915718
209.029831	4192.744141
211.01976	118.651009
212.025925	299.118561
219.093155	209.494644
228.04277	67.639206
229.055359	66.578545
230.036591	92.266273
242.992065	37.719471
243.998093	6351.187988
246.007416	121.619576
246.014389	149.518951
248.010864	89.417824
251.065704	310.267365
252.070816	502.344482
253.050919	138.466431
253.068634	13.959513
254.060684	162.873718
255.068512	13148.458008
255.088867	58.821209
256.083221	66.37812
257.084991	32.519268
260.029236	46.644897
277.081299	271.975739
281.083832	2225.781494
283.079651	76.00753
287.04071	29392.296875
287.058899	89.946877
287.750671	19.522928
288.162842	13.911601
288.282349	14.475955
288.894592	41.369247
289.02475	68.712952
289.05191	159.044815
313.056	5949.694336
313.072266	74.214211
344.098511	2703.665771
346.096497	89.184959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222273
PEPMASS=422.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222273
SCANS=10790
82.034401	60.022594
143.067062	56.852703
169.081863	23.044035
173.974457	71.935371
208.043549	44.681519
214.030777	24.844147
278.113464	82.26371
279.126312	52.4422
291.120056	486.168671
303.11969	70.2509
304.114471	153.186935
304.126373	34.625648
305.099396	1594.866333
306.095886	57.967754
306.114044	20.409098
321.076477	1816.509766
321.088867	30.401196
321.106995	13.763618
322.073364	120.426781
337.098755	61.512745
337.109161	733.291443
338.14212	25.403959
344.148804	759.593384
345.139008	41.674702
360.123413	877.070129
361.107513	432.692261
376.1203	22.972677
378.135406	1211.406494
379.128021	14.67646
379.154083	26.074461
379.167694	33.972103
380.122223	26.576031
422.124573	581.383423
423.139435	33.195793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222274
PEPMASS=400.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222274
SCANS=10791
39.009743	53.117271
43.006104	668.896179
44.954224	43.916676
44.967976	2041.527344
44.972736	121.527458
45.02211	182.415176
46.964569	36.597054
46.984669	52.804924
58.987453	93.448868
59.041794	6821.302734
59.051495	62.106579
65.031998	43.529449
72.99324	53.140007
73.005821	12735.224609
73.014275	114.930779
73.540489	25.984795
73.547592	10.786418
73.736671	23.674942
75.000946	101.487671
77.034172	105.39975
79.049644	302.934875
85.022682	34.954967
89.036507	123.629684
89.055504	55.657696
90.031052	50.443203
91.050957	451.370514
91.059242	50.120438
99.042122	64.862961
101.004204	1146.333984
103.000221	20.253971
103.073761	1008.82251
105.074966	23.763838
106.027313	328.050171
106.063828	1075.244751
107.047577	193.118698
108.043152	42.517509
116.047989	581.169006
116.056145	42.610725
117.031197	104.03907
118.028999	367.408936
118.041199	23.524097
119.01503	297.655579
120.043648	256.869965
121.026817	24.191437
123.040855	40.868446
132.044296	26.705685
134.023071	107.098709
134.05957	650.119934
135.04158	208.899292
136.038559	1688.000854
136.047897	68.207779
144.043274	128.642441
145.031296	58.094265
162.03743	669.703735
162.043655	29.213993
162.054703	13136.264648
162.073303	67.685707
162.996933	13.222183
163.162277	12.227146
163.320175	23.289862
165.055054	262.559265
176.069626	160.204239
178.032028	912.90741
178.068634	66.36161
179.029434	18.578791
180.065628	135.286621
191.041275	96.296867
206.02829	314.686096
206.080414	391.000183
208.042526	419.589264
224.038513	306.650757
224.087372	41.91555
224.090622	25.608706
234.029327	36.632534
234.058365	8027.5
234.075806	32.585327
234.086838	21.318485
235.072266	64.499092
236.052963	197.883911
238.104248	46.842445
238.109421	83.956329
251.08992	95.743698
252.034546	164.581451
252.06868	237.607071
254.048309	539.610046
278.084412	136.327393
280.06366	7795.297363
280.076202	43.169525
280.082611	20.645792
281.062408	461.536713
282.059998	107.601959
282.134674	384.450256
283.118134	505.45517
298.073975	386.697723
299.096649	56.195671
324.091919	124.537827
342.103363	252.098526
354.137054	1664.848389
368.115356	84.620552
400.143036	8491.360352
400.169556	58.949795
402.141205	139.587936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222275
PEPMASS=632.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elagolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)
INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222275
SCANS=10792
77.034477	73.355682
86.056931	165.703064
87.04171	247.893234
89.035797	95.795845
91.051315	642.388184
102.044647	56.85759
103.052032	932.847717
104.068733	268.554138
109.042847	152.39592
115.052719	240.890747
117.056061	49.505089
117.070335	63.780052
119.071472	332.813843
120.053467	79.723831
120.078293	192.202805
121.062675	112.087761
127.034088	460.835693
128.048599	1941.715332
132.043549	106.782852
132.080414	65.09407
134.038879	50.682362
139.055054	51.71619
139.062057	51.321926
144.080032	261.981201
144.085693	53.313927
145.046417	42.532513
145.053009	298.092316
146.05957	2399.30127
148.05513	74.538834
149.064972	60.975445
151.055008	105.57148
153.071976	94.343468
156.08049	151.489136
163.055588	130.530853
164.062241	505.554688
165.058746	52.224628
165.074356	103.176247
176.051071	746.441895
177.020996	127.07505
177.031952	21282.916016
178.044022	116.205925
178.066223	3865.585693
178.081436	75.713432
180.082672	208.959549
187.062469	51.409939
188.07309	76.821793
188.1091	100.059738
189.11087	47.199818
191.074646	231.383301
206.061203	259.936462
206.070663	63.526985
206.116165	43.602936
208.075699	265.497681
210.082123	131.876022
218.063522	308.124207
219.057541	42.215546
220.061554	50.73806
233.069839	66.257935
234.05542	1301.4729
239.067444	218.210022
241.099792	39.241604
250.074783	182.04187
251.081757	211.05571
259.070038	83.420486
259.076355	64.393913
275.081055	67.158501
278.098755	197.641312
279.07843	89.401245
282.074646	50.550423
282.129608	67.544144
309.11554	217.787003
310.126068	269.03183
311.127472	80.382454
316.093414	88.731331
321.103516	209.175629
344.089966	52.165363
351.118073	40.166775
352.122253	377.4646
352.127869	48.10622
353.127014	82.102638
354.087555	66.517097
364.095581	473.012024
384.102753	217.098297
387.093536	83.885483
407.100769	39.274048
427.107819	233.50705
427.134094	59.73254
458.154663	48.237251
489.140808	428.317322
489.146667	102.519577
509.147217	292.544403
509.151733	112.741539
510.147156	51.395641
510.154816	40.391449
511.146912	69.94149
528.922119	50.942524
529.018799	57.149124
529.106445	101.104126
529.11322	99.874565
529.122803	95.307091
529.155762	79551.179688
529.182861	1768.543701
529.834229	72.729637
530.047058	47.717583
530.123718	52.062782
530.138611	328.970398
530.951111	39.895199
532.159119	94.795647
532.173645	48.635445
632.222229	53.608921
633.224792	70.643127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222276
PEPMASS=654.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elagolix [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)
INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222276
SCANS=10793
177.032501	239.407501
529.153748	489.756592
530.146423	60.485611
568.161255	172.293365
636.172241	58.026402
636.192566	287.546234
638.194336	54.060883
654.199097	1353.379639
654.221008	99.937378
655.190674	89.923439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222277
PEPMASS=423.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1
INCHI=InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3
INCHIAUX=JMFOSJNGKJCTMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222277
SCANS=10794
42.021397	168.465744
68.031631	315.03949
69.039024	19387.101562
69.048012	168.350037
70.036537	249.265793
91.051025	1464.053345
94.050957	100.131432
95.057701	12904.825195
95.071365	61.282856
98.999161	145.764328
110.997635	237.457214
119.048279	150.338577
119.059967	172.597168
120.056908	393.918671
123.056351	82.019997
129.067688	98.868568
137.013474	319.379791
148.00412	34.741402
164.02449	79.434288
165.010162	1127.017822
167.007812	88.924286
172.957047	445.710205
172.991257	513.456055
174.991638	101.701416
180.066971	97.60144
215.036911	133.470001
216.043152	564.166626
233.047897	1046.75415
240.024094	101.964279
251.013855	263.835785
267.009338	1978.953369
268.016571	9881.797852
269.008026	628.071716
270.013489	2580.57959
423.042419	9604.628906
423.066315	89.945801
423.251343	63.880032
425.039185	4411.861816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222278
PEPMASS=424.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrahydrofluoroene 52 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12
INCHI=InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3
INCHIAUX=LYLIIGQPIKTONH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222278
SCANS=10795
95.030914	19.665892
272.0896	15.690327
367.176453	184.975723
424.201538	593.956116
425.292999	37.56049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222279
PEPMASS=390.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ostarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)
INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222279
SCANS=10796
79.017197	62.505795
120.043091	581.737366
120.05072	83.194893
148.029114	95.560356
167.040894	96.267151
191.068466	76.920685
193.021835	144.502487
251.061661	71.013596
370.101349	78.20256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222281
PEPMASS=409.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEVAZEPIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222281
SCANS=10798
46.012753	59.80537
77.034569	2221.732178
79.050087	125.368752
89.035461	14432.099609
89.049805	178.514465
91.051376	2376.198486
95.04554	141.649673
102.031029	546.549194
103.053307	125.476059
104.047485	4729.053711
105.030807	84.553391
116.048027	32759.496094
116.060585	341.231476
118.06385	6107.3125
120.044312	109.339821
120.078918	127.165176
128.048752	318.076813
129.046066	244.98053
130.038864	404.436096
130.064407	825.540039
135.091293	154.232513
143.000275	62.39769
143.060165	10831.384766
143.075607	143.047348
144.012726	105.301414
144.032379	223.125214
144.044205	103323.148438
144.324539	31.028934
144.590912	12.679642
144.7668	19.087322
144.831711	28.145712
144.899765	18.93214
144.93428	30.747501
145.029419	124.756973
145.076431	98.261452
145.129456	27.679642
145.286758	35.572857
145.401413	16.087322
146.059464	13579.084961
146.072769	109.847771
152.061325	165.950562
153.069839	396.601135
165.069733	99.281952
166.072128	91.223564
171.056351	108.213051
179.072403	100.398209
180.0802	412.927856
192.079666	540.982117
193.088715	251.436096
194.096786	474.767487
205.074493	1398.707764
207.092087	161.902161
208.099899	117.281433
209.107178	306.721375
219.091766	354.04892
220.100464	269.003235
220.956024	38.048397
221.039032	70.213051
221.066055	102.825287
221.085236	191.437134
221.107529	151813.578125
221.12532	3735.37207
221.222488	18.747501
221.232635	51.47554
221.407547	21.553392
221.424728	28.300896
221.490173	41.815884
221.538971	197.176208
221.548431	223.729599
221.897873	16.640717
222.052567	18.854288
222.091354	731.582092
222.254929	37.495003
222.284317	27.048397
222.297073	28.495005
222.329834	36.213573
222.3918	33.747501
222.4048	13.106786
222.457642	43.388218
222.725555	42.815884
222.813843	20.640717
222.901886	31.359283
223.058517	40.349293
223.692307	33.242504
237.102798	1480.088257
238.135818	83.572853
246.106018	321.271973
247.111862	450.91098
248.117523	3225.365723
249.013824	33.67017
249.101959	23435.753906
250.084534	69.155701
261.104065	224.467117
266.129578	1516.86377
288.11438	80.932137
289.11615	73.398209
348.14566	52.009991
375.123566	73.601791
391.156555	700.915527
409.164673	124.175163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222282
PEPMASS=511.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLICETANILE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28)
INCHIAUX=LXOXCADHKCVBOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222282
SCANS=10799
57.913738	11.0
89.931786	11.0
113.040703	107.0
130.037781	118.0
177.908997	11.0
235.126831	86.0
271.012909	11.0
298.515656	11.0
307.226532	116.0
513.096008	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222283
PEPMASS=489.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLICETANILE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28)
INCHIAUX=LXOXCADHKCVBOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222283
SCANS=10800
54.025009	256.043518
55.03466	126.119583
65.032837	590.969604
77.034142	1132.644043
79.024178	120.929352
79.050095	292.877655
81.040558	4143.409668
81.066399	324.413025
82.062424	131.644012
89.0355	3563.429688
89.043831	135.518997
90.050446	125.36142
91.051361	11684.274414
92.047134	346.051605
93.028984	100.663048
93.054146	1211.445435
93.067879	416.154999
95.04715	1065.377563
104.045761	369.941803
105.066948	389.502228
106.061989	700.098267
107.034431	98.135864
107.047493	866.518982
107.060005	109.964676
108.021347	129.942963
108.044495	187.228226
108.053902	68328.90625
108.066414	940.924988
109.009125	168.567932
110.017029	99.508141
110.094788	362.038086
110.997536	126.888603
114.008484	428.675385
117.032188	5199.880859
117.055611	106.627724
121.050507	211.298965
122.05928	904.383118
124.049568	398.381989
125.014015	2142.78833
126.011139	503.019135
128.024734	215.52562
130.063995	97.964676
133.027451	4018.963623
135.043961	281.100555
135.091141	193.700302
137.005295	204.804337
139.020874	571.997437
141.010117	632.882629
142.004684	6777.699219
143.072479	417.992157
144.001831	815.671936
144.022491	131.983719
148.085205	212.53537
150.101898	480.239075
151.109558	1299.397705
152.060928	265.578888
152.11821	4693.14502
153.068726	150.404831
153.102753	661.980835
154.007309	414.247253
156.01947	411.183899
156.079239	249.472427
157.02861	14982.344727
159.025421	2218.739014
162.054489	356.368439
164.11525	139.116821
165.070053	177.817856
166.005188	100.964676
167.073105	246.576126
168.021225	532.940063
168.074982	268.367859
168.082932	391.05835
168.992477	360.484711
169.079514	169.775055
170.08197	201.532608
178.062805	143.503754
178.099686	114.171188
179.072296	301.804352
180.080399	1162.641357
180.995392	4135.907227
181.030075	138.350571
182.07019	157.687515
182.097015	115.929352
183.008499	498.779083
183.104599	108.111397
184.089783	121.277161
195.067642	405.248993
195.078522	756.319031
196.020065	131.383133
196.075455	2156.918213
196.085495	913.853394
197.094864	8228.662109
197.108231	285.411041
198.070633	576.222961
203.045898	140.690186
210.091248	5769.738281
211.099167	6788.697266
214.042603	4985.115723
214.064972	4226.072754
216.039291	828.731689
217.059097	100.375038
219.058456	335.975616
224.072098	300.327057
230.036301	406.747559
231.044891	1477.424194
232.074631	265.908539
238.133911	12516.734375
239.09256	862.171509
239.154663	136.921158
240.150131	93160.914062
240.168533	1228.947144
242.034714	110.247261
243.043411	448.532288
244.03093	220.68486
244.0513	142.608688
246.051041	129.355988
246.067917	6613.182617
247.080856	236.228317
248.046814	120.326096
248.06517	1542.243774
258.068726	162.032654
259.041199	760.595825
266.128723	2526.530029
268.14444	608.658508
274.062744	10562.289062
284.136383	174.728271
286.100037	443.554382
287.108582	321.788147
304.113281	586.632385
305.118713	4846.757324
332.00238	121.035324
332.10672	35629.40625
332.127106	283.265594
334.098816	621.827698
424.159119	135.109604
426.181793	100.250023
443.132782	99.326096
471.123901	1368.854004
473.123627	447.163208
489.136169	21100.794922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222284
PEPMASS=402.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrahydrofluoroene 52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12
INCHI=InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3
INCHIAUX=LYLIIGQPIKTONH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222284
SCANS=10801
41.024643	120.0
43.005646	115.0
52.094395	11.0
55.008713	216.0
55.046005	123.0
57.062038	117.0
77.034065	377.0
79.050713	93.0
83.043961	140.0
95.044693	96.0
103.050606	197.0
103.054192	123.0
107.046997	304.0
115.053528	93.0
116.071671	112.0
120.942757	11.0
128.064407	129.0
129.06929	311.0
131.048111	82.0
131.085876	52.0
142.071243	108.0
144.056931	65.0
146.075378	62.0
151.048721	140.0
151.064163	11.0
153.068741	201.0
154.065262	208.0
154.076965	115.0
165.834503	12.0
167.070557	92.0
167.084778	86.0
168.081223	232.0
170.100906	105.0
179.085358	251.0
182.095917	153.0
183.067902	110.0
196.075333	381.795624
198.093079	976.663452
198.85405	11.0
199.270645	14.0
206.10144	115.0
208.08432	193.0
210.091217	101.0
211.107758	86.0
223.091614	102.0
224.105942	397.0
224.852127	11.0
253.113617	103.0
276.135651	73.0
277.583435	27.0
318.142151	211.692307
346.146881	111.101906
346.156464	574.898071
356.368469	11.0
403.241638	46.0
482.345642	11.0
627.225708	11.0
813.519836	11.0
1019.333679	11.0
1288.125488	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222285
PEPMASS=431.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=170291-06-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)COCC=CCC1C(Cl)CC(O)C1CCC(O)C1CCCCC1
INCHI=InChI=1S/C23H39ClO5/c1-16(2)29-23(27)15-28-13-7-6-10-18-19(22(26)14-20(18)24)11-12-21(25)17-8-4-3-5-9-17/h6-7,16-22,25-26H,3-5,8-15H2,1-2H3
INCHIAUX=GXLUEHGRKZQLOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222285
SCANS=10802
39.010498	203.448181
41.025776	192.29332
43.006027	95.305496
49.018482	2710.869141
53.029076	406.404938
55.00946	156.070084
55.04604	3646.807617
57.025692	145.546356
65.032295	610.250549
67.048424	11482.020508
67.055656	121.47702
67.061272	128.337051
69.064064	1729.905518
74.994263	263.454895
77.018822	9647.331055
77.034157	1575.267456
79.050186	9166.762695
81.065933	9496.506836
81.077843	107.675613
83.04554	429.89212
83.081802	2132.543457
85.061234	184.091476
89.012634	132.987823
91.051117	14339.49707
91.060661	404.052734
93.067093	8822.794922
95.047211	175.104904
95.08297	6582.486816
95.091774	103.220734
96.133904	34.811584
97.061478	248.495163
97.097977	271.823761
99.078865	697.083069
101.013329	664.527466
103.011627	121.850609
103.052223	727.552612
105.068016	7091.24707
107.083733	4421.576172
107.093712	63.162815
107.100212	81.499374
109.099541	4986.627441
109.109581	271.243561
113.013893	244.568222
115.03019	228.648773
115.052902	437.675629
117.008896	107.337807
117.068573	9403.307617
119.068825	517.592041
119.084457	6996.040039
121.06485	184.690292
121.099823	6465.961914
121.115547	82.728065
123.116631	1393.12146
125.013428	418.108643
127.030403	700.783508
128.061829	279.247589
129.069397	904.524963
131.084595	8349.617188
131.099121	89.215271
133.100281	4224.351074
135.11615	2454.44043
139.029495	494.809875
141.029022	79.77256
141.046524	465.215271
142.078812	181.318924
143.042633	90.733528
143.062607	109.545113
143.085327	918.881226
145.1008	8980.222656
147.116333	2241.837891
149.13295	749.048828
153.047333	448.612244
155.042999	108.188416
155.061707	776.724915
157.100342	1147.270386
159.116837	7473.638184
159.128586	16.29207
161.132553	1697.019043
163.111923	291.253052
167.062408	749.842224
169.076721	439.619873
171.116592	1806.379761
173.13237	2362.909912
175.149216	460.503113
177.126144	367.231201
181.077652	1907.306519
183.072983	533.486328
183.093689	188.051208
184.122665	56.091476
185.131989	1910.246216
187.148132	854.054932
187.164856	116.545113
189.164398	94.487198
195.093674	1885.109131
199.087692	168.662186
199.147858	2052.730713
201.164093	109.52076
207.09404	166.245087
209.108917	348.441467
213.16362	1037.306885
222.112122	80.117081
235.125046	790.217773
239.178055	97.889633
241.194946	7164.236328
241.218506	43.9744
259.206055	370.501862
277.17041	719.318176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222286
PEPMASS=329.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Liranaftate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N(C)C(=S)Oc2cc3c(cc2)CCCC3)n1
INCHI=InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
INCHIAUX=VPHPQNGOVQYUMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222286
SCANS=10803
35.984116	90.964859
38.002243	343.009247
39.009651	2455.370605
39.014111	89.80291
51.013763	126.676086
53.029629	5317.452637
53.035477	55.725758
64.012299	321.298004
65.019974	2148.679932
65.032539	993.144531
73.999985	56.217701
77.034393	322.838837
78.029755	83.119949
79.051201	450.73468
80.045479	5566.37793
80.992401	65.915985
81.030083	622.229309
82.027664	107.9786
90.040314	79.894585
90.999657	118.006866
91.051682	130880.101562
91.062866	4611.138672
91.132629	182.395767
91.199394	16.739498
91.213135	43.056538
91.32827	362.269745
91.334267	295.453094
91.630074	26.387318
91.675003	46.549274
91.741714	44.478996
91.810936	29.774637
91.841621	27.0
92.046104	147.760895
92.401283	16.126816
92.608253	18.521004
92.797882	63.365917
92.884735	23.394188
92.99794	99.239891
93.0186	69906.570312
93.029755	1120.189697
93.298378	102.514923
93.305359	72.077942
94.012695	72.080025
94.049606	365.565399
94.670479	20.197094
97.825119	46.020607
103.052917	5152.906738
103.066292	162.873978
105.042969	176.351395
105.068169	1155.737183
107.048889	321.709106
107.96225	91.457596
107.991524	200.401855
108.004807	138.169617
108.019119	36.091679
108.024017	93.233025
108.034035	154.880844
108.042931	141570.375
108.055313	3725.061279
108.164085	19.359049
108.262756	16.126816
108.27298	23.32391
108.344475	242.402634
108.351021	213.100128
108.582314	46.704361
108.661133	35.746368
108.923286	42.238438
108.96273	38.260502
109.014038	358.618774
109.025734	79.246765
109.101837	37.387318
109.340157	27.387318
109.35128	37.542404
110.71714	36.640949
115.053299	8930.408203
115.993462	128.317047
116.061028	29012.056641
116.073616	264.720612
119.08371	592.903015
120.087738	185.740295
122.047585	435.333191
126.043518	222.022186
126.054237	18925.75
126.066391	251.212418
128.061523	1835.376099
128.781311	34.028271
128.929688	49.119946
129.069107	16848.794922
129.083801	97.35984
131.07193	337.039642
131.084579	36068.625
131.098984	364.371887
132.08046	661.196167
132.104965	110.126816
135.025421	299.479797
137.070038	491.656281
144.08078	310.380463
145.051849	508.096161
145.087708	1286.530029
146.060394	280.364349
147.080261	440.585968
148.033752	82.126816
149.096008	3393.277344
154.019989	167.654694
154.033676	147.915192
159.091537	7895.082031
160.112152	16720.587891
160.135925	117.682961
161.526001	20.190224
163.058121	649.641846
165.065582	3902.77832
166.019653	433.564819
173.084885	247.226151
181.042664	15828.885742
182.015518	269.240692
188.106979	5111.911621
197.038345	715.197327
254.13913	78.253632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222287
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL386319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12
INCHI=InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33)
INCHIAUX=ZGTZSYZCOFTVJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222287
SCANS=10804
45.022572	545.390259
46.054443	132.12384
55.046173	2821.012695
83.082443	888.55658
89.056755	524.424194
91.05146	24380.123047
133.084335	78.377716
134.089584	68.754189
250.086136	131.993179
267.090851	391.237976
295.08316	2199.334473
342.14856	1012.268921
358.141846	1273.140381
386.138	21423.373047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222288
PEPMASS=382.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=QQRFLGRIDNNARB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222288
SCANS=10805
39.023228	419.064331
41.038692	455.024139
42.033981	581.276184
43.054794	621.808594
55.05476	809.572876
56.050159	266.692291
57.069893	2301.629639
58.065147	13342.029297
58.072079	243.675766
65.038643	703.020203
67.054192	1776.917603
68.049782	582.876099
69.069885	655.000549
79.054047	765.984497
80.048355	152.116043
81.069839	12437.638672
82.064804	1711.221436
84.080643	26594.34375
84.087471	190.851929
84.091644	84.948021
84.901649	35.032028
85.147713	40.32003
91.041115	326.744293
92.049362	1672.397217
93.069061	338.304291
95.085518	2509.239746
108.093483	157.160141
110.059952	5479.853516
120.043854	165.06012
123.116631	11087.212891
123.128876	30.203991
140.144135	173.944077
169.959869	2620.759033
171.957977	554.548157
171.96463	104.524025
171.976547	170.636124
197.954468	1003.454773
198.98465	47.023891
199.953171	488.955902
252.961563	460.38382
254.959015	121.147812
283.008331	75.951958
291.01178	277.391968
293.01297	76.44001
309.022888	10191.411133
311.019531	3899.545898
311.058655	45.731953
326.054718	94.475975
382.111603	1371.668701
384.109528	1022.147034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222289
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CINANSERIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)
INCHIAUX=RSUVYMGADVXGOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222289
SCANS=10806
44.979263	48.200378
51.023346	255.018494
58.064995	1665.402222
77.038567	4758.910156
77.046501	122.595642
78.046982	63.186054
84.082047	284.698578
86.096581	885.310547
91.053101	74.000809
94.065346	199.377121
95.049835	45.941151
102.046417	263.718262
102.778969	44.801735
103.020615	80.359566
103.040977	102.639458
103.054138	69220.265625
103.066162	881.771729
103.213715	51.566288
103.349052	117.272827
103.355705	55.167278
103.43531	13.143773
103.533905	15.510991
103.631653	23.846315
103.656151	20.31007
103.723518	19.962006
103.750252	14.887218
103.798515	13.98124
103.81382	11.543163
103.852585	10.693824
103.868607	23.64057
103.992218	12.814298
104.157249	23.63365
104.195091	30.327904
105.032516	70.904289
105.045563	342.725647
118.06855	1010.941956
122.00457	54.971645
124.0214	193.99617
130.964615	23.530193
131.023102	30.601398
131.030792	28.478668
131.03746	191.341507
131.049164	56564.183594
131.062622	462.262329
131.38829	25.291548
131.616989	15.298538
131.623657	18.503187
131.667816	21.789963
131.779404	17.084394
131.794891	20.330637
131.845001	39.705719
132.042023	16.34045
132.072067	37.16848
132.326721	31.0165
132.499237	20.213503
132.557938	12.043431
132.992386	22.068787
136.022705	58.730053
138.035629	496.742218
148.01976	59.38747
166.068359	876.821533
176.017792	49.596367
211.126724	1197.168457
238.068344	91.276787
254.062561	75.547684
296.110901	207.739899
296.119202	37.482105
341.165192	449.197205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222290
PEPMASS=344.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=KAAZGXDPUNNEFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222290
SCANS=10807
42.034225	987.773804
56.049164	153.970123
58.065365	1033.226196
68.049179	44.072376
70.064346	68.495445
82.064705	173.408539
84.08078	2909.367676
84.086479	63.207623
85.07666	111.306931
98.083725	45.837017
104.048576	140.277649
108.005135	85.421173
109.009117	51.102718
118.064903	158.140915
164.04982	172.852402
164.06015	44.076675
177.058395	167.221695
182.015366	66.736992
208.020889	251.093018
208.099289	94.180931
209.029724	3346.367676
209.040482	25.33519
210.026077	42.725388
211.018829	82.772858
212.025314	166.285858
219.089462	67.147774
223.044647	26.788029
237.053146	64.604149
243.998459	4641.40332
245.99408	475.265717
246.01442	135.900131
250.055237	43.167675
251.063599	67.407127
252.06543	41.113819
252.071533	433.395142
253.054138	20.440914
254.058792	117.492607
255.068512	8974.080078
256.063049	31.673006
256.282349	20.879972
261.023682	103.833557
262.01059	50.296738
272.018341	46.589478
277.078888	181.48674
281.084686	1171.471069
282.079987	59.231701
285.023254	47.135975
286.992493	48.536205
287.02536	64.813995
287.040436	20851.574219
287.060089	182.461472
287.068909	21.631342
287.803986	18.489964
287.951538	33.076828
289.024475	14.556979
289.054596	135.11348
313.055786	4931.456543
313.133453	18.193478
314.050964	14.506374
315.05304	430.245575
342.080811	79.817749
344.098755	1739.900024
344.115997	85.987885
345.111877	58.245319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222291
PEPMASS=388.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nufenoxole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1
INCHI=InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3
INCHIAUX=CVOCKGAVXLCEGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222291
SCANS=10808
42.033958	162.002335
43.018074	45.970562
56.013111	138.159286
58.065777	132.212402
65.03846	71.304352
69.044754	204.231125
77.038254	150.54834
82.065285	1089.567749
83.073631	47.473568
91.054169	2219.995117
91.060272	64.92144
91.069412	60.650169
93.068756	74.956551
93.074257	35.155663
95.085541	38.028175
103.041809	95.054726
103.054031	1347.887451
103.064148	27.150814
105.06987	64.362701
111.102631	157.122696
114.987411	39.984825
115.01342	30.519228
115.054077	9404.757812
115.067734	75.374817
115.076263	17.847269
115.888847	14.995456
117.069183	61.653095
124.11174	229.676849
129.070282	29.249378
129.075974	43.7262
130.064423	273.81546
130.072662	47.602581
131.047684	55.7631
132.042984	197.262222
132.081741	41.045158
138.125946	80.533623
140.050278	46.311592
151.053802	28.979118
152.060318	160.327759
158.059097	149.635071
165.069946	588.451782
167.084824	1063.876465
167.095413	38.069729
178.078278	1496.890747
178.098267	25.214838
179.07486	12.732008
180.087387	11.905582
182.094528	37.532738
190.063873	92.630096
191.085098	387.34845
192.080536	792.114868
192.096085	16.554399
193.101532	1755.727661
208.075577	57.612717
208.111954	641.880737
209.105042	35.766052
217.08725	46.754257
217.092529	111.877869
218.095062	471.911743
218.097488	84.328911
219.103516	104.630455
224.141708	18.999657
235.123276	46.743473
236.107132	66.485344
249.102203	86.785431
251.115677	57.342968
277.080048	36.256367
277.120819	29.224642
277.13324	19815.257812
277.143768	45.609676
277.153229	83.830879
277.336853	14.589223
278.124847	36.943146
278.152863	13.461311
278.218964	21.864607
278.250885	10.136342
278.339081	16.299925
278.398193	18.869551
278.598846	17.16424
278.744202	15.601732
278.761414	13.344564
279.132172	100.003296
279.177032	11.287987
279.209686	16.0783
279.652222	12.831312
331.214813	21.758255
388.185944	32.254715
388.237488	7232.109863
388.26239	42.54026
388.289062	17.262384
390.252228	26.516701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222292
PEPMASS=396.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Way 100135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
INCHI=InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
INCHIAUX=UMTDAKAAYOXIKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222292
SCANS=10809
42.017651	70.712906
42.034122	1277.435059
42.0406	78.721931
44.050346	235.727844
56.048996	481.811218
56.057358	69.726944
57.069237	154.485062
58.065861	72.262863
67.040802	95.533051
68.049316	343.417603
70.065269	16067.485352
70.074158	163.378281
70.711708	18.190989
70.780846	17.843016
70.886635	19.808273
71.020561	16.50107
71.061951	74.37973
71.075417	88.507843
72.080772	370.613831
77.038284	227.372559
79.054573	242.476959
80.048851	71.367928
82.065216	1352.192017
83.060753	248.287231
91.054207	386.449371
93.032799	214.985458
93.069603	183.811722
97.07589	726.797913
103.054382	114.509148
105.06974	384.124298
106.064972	894.599609
107.04792	774.365479
108.044388	171.067154
116.048203	70.119019
117.057182	153.176041
118.062248	116.433754
120.045914	153.593781
120.078423	147.054367
121.049988	193.404907
121.06485	857.636597
121.078018	31.045668
130.065125	214.271362
131.072342	74.135811
132.044708	53.974628
132.080154	144.687424
133.05217	294.824158
134.059891	3204.425293
134.095947	232.898972
135.080872	617.486328
136.07518	84.101654
145.075195	156.533401
146.061111	137.355316
146.073395	65.29084
146.083374	1005.383484
146.097244	63.505184
147.067535	347.420349
148.075439	566.080017
148.386612	13.199759
150.091461	323.253265
150.095444	49.999939
159.068192	90.58638
159.091476	223.186386
160.075027	84.752365
162.079071	105.84996
162.091125	5149.454102
164.108444	61.50935
173.072418	25.620239
174.086578	38.017029
174.092346	549.309448
174.115616	409.997467
175.086517	374.568726
176.096008	36.718689
177.102676	1484.236938
178.093857	22.93169
189.102264	172.374512
189.936356	21.507986
190.075836	12.882344
190.109955	13027.833984
190.127426	89.98098
190.135101	54.378742
190.636063	17.488909
204.119644	91.754395
204.992752	12.203464
205.084061	13.136248
205.098465	46.25769
205.133636	34617.996094
205.150574	174.773499
206.12706	64.025925
206.280136	10.483538
206.482559	12.438112
206.870941	10.199355
207.194855	15.506558
396.262878	611.979858
396.279266	62.340927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222293
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melitracen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12
INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222293
SCANS=10810
42.034054	535.464478
44.049637	153.580414
58.065193	1779.084229
65.039398	185.707657
68.049179	86.115227
70.065071	2003.94519
72.079948	315.446411
77.039268	482.340546
78.992371	51.374893
79.053886	267.205505
84.08078	7924.592773
84.08757	233.926041
85.080322	163.434479
91.054131	4189.019531
91.066925	70.277122
103.054573	283.060272
105.06987	2914.389893
106.0606	16.303869
115.053185	571.667358
117.069954	1895.213257
119.084846	321.940857
127.053864	275.252563
128.062408	792.494019
131.085419	1044.380737
141.069458	699.621704
143.085236	618.615112
155.084808	65.742188
156.088608	126.057915
165.069427	273.273376
169.10144	80.725189
178.077621	476.434082
191.085938	1394.636475
192.093857	2061.697754
202.078369	803.69751
204.092041	605.426941
205.101471	2384.501221
206.108841	3137.439209
206.123779	57.366615
215.085159	267.995728
217.101181	5896.12207
219.118576	994.991089
221.134293	783.616699
231.116577	306.130341
232.124313	14100.054688
233.116028	69.873596
233.440353	15.268658
247.139252	26.579069
247.147873	8396.677734
248.011734	22.894907
292.205536	1745.393188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222294
PEPMASS=517.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1093403-33-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2ccccc2-c2cn3c(CN4CCOCC4)csc3n2)sc(-c2cnccc2)n1
INCHI=InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)
INCHIAUX=LAMQVIQMVKWXOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222294
SCANS=10811
70.994911	340.51532
175.033463	315.612762
203.027176	1080.341797
341.107635	79.15287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222295
PEPMASS=632.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elagolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)
INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222295
SCANS=10812
69.03405	43.229053
86.061096	98.688622
87.044144	164.414658
91.054535	363.145477
102.045532	179.054855
103.053947	461.0271
109.04763	117.744331
115.054993	179.108063
117.057137	37.527679
117.069534	106.627945
119.071594	61.015987
127.035965	201.011124
128.049286	711.840454
132.044495	25.605364
144.080093	152.68338
146.059616	1140.535889
146.066757	44.58802
146.096558	26.724527
148.067307	56.945538
160.080124	61.24675
163.054398	153.250443
164.064331	308.304108
176.050629	222.298264
177.032074	8441.004883
177.039795	169.347153
178.066208	1626.134399
178.073364	27.584095
179.081512	40.061813
206.062958	77.150749
218.061707	103.069466
234.056778	434.553955
239.064056	102.784798
259.068756	24.047373
262.069183	86.862595
275.085266	42.685719
278.096924	47.555542
279.076111	84.394501
282.129944	89.085724
309.11084	87.547691
309.119965	67.083344
310.12262	148.683945
352.120605	191.810974
364.096375	183.648224
384.102478	147.585709
486.149658	61.629272
489.136597	46.744041
489.144135	189.701294
509.130035	19.038481
509.149719	82.032547
528.684631	11.421243
529.103149	112.268028
529.154358	35864.710938
529.175232	20.21207
529.183594	313.311615
529.305481	33.583748
529.834351	29.711853
530.367493	23.080452
530.72168	11.21079
531.012878	31.335962
531.106812	40.43161
531.251282	11.022109
531.379944	12.869213
531.92749	14.483772
531.953186	15.298476
532.728821	12.975194
533.01886	16.064997
632.22052	58.260822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222296
PEPMASS=423.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1
INCHI=InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3
INCHIAUX=JMFOSJNGKJCTMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222296
SCANS=10813
40.451828	128.0
40.923687	128.0
40.931725	36.0
42.034061	373.0
43.018562	61.0
49.184196	122.0
51.355515	128.0
54.036861	132.0
54.191677	116.0
58.322262	113.0
67.880859	103.0
68.03727	329.0
68.049545	178.0
68.806618	126.0
68.854828	134.0
69.004784	44.0
69.033485	45.0
69.044975	18447.0
69.053421	219.0
69.089615	45.0
69.166656	54.0
69.611473	78.0
69.753067	51.0
69.81736	51.0
70.041946	263.0
70.74958	50.0
76.273705	150.0
81.044792	218.0
87.875648	130.0
91.053864	1660.0
94.053802	104.0
94.943901	51.0
95.043404	45.0
95.052589	124.0
95.060303	11104.0
95.069435	34.0
98.998909	123.0
102.044243	98.0
102.049004	109.0
105.053589	99.0
111.000931	234.0
111.009789	88.0
111.054474	116.0
118.23085	93.0
119.048569	185.0
119.060562	69.0
121.074081	91.0
122.047264	109.0
123.053955	218.0
124.066528	100.0
126.994598	92.0
127.031769	172.0
129.032806	92.0
132.247849	123.0
136.004227	354.0
137.024155	123.0
139.005386	264.0
140.576782	104.0
145.06636	94.0
154.35672	78.0
155.025314	536.376465
155.036514	118.0
158.974335	94.0
163.535522	86.0
165.009186	796.363342
165.01445	216.636642
165.045364	89.0
167.006348	162.0
169.072845	112.0
172.991241	356.74649
173.002182	127.0
173.955826	120.0
181.084976	108.0
182.289566	55.0
197.100113	133.0
205.053833	153.0
207.047943	119.0
216.044373	173.0
224.996429	103.0
227.891602	47.0
233.039246	44.0
233.048584	952.0
234.00647	47.0
235.990372	101.0
238.622711	89.0
239.013474	132.0
239.08876	59.0
251.013901	953.0
253.012909	209.0
253.184082	45.0
261.076721	151.0
265.027557	118.0
265.582672	65.0
267.00824	1611.126465
267.033356	235.0
267.978668	86.0
267.996674	182.0
268.015533	8246.905273
268.611511	74.0
268.997772	72.0
269.00705	674.0
269.044128	87.0
270.013031	2359.0
270.052338	87.0
270.845276	32.0
273.129852	49.0
422.899902	59.0
422.954803	159.0
423.04187	10448.392578
423.063477	208.0
424.966309	40.0
424.992188	111.0
425.041229	4046.727539
486.607452	68.0
714.079712	54.0
986.888611	124.0
1132.325562	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222297
PEPMASS=468.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL386319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12
INCHI=InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33)
INCHIAUX=ZGTZSYZCOFTVJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222297
SCANS=10814
45.033825	325.258087
55.054371	1445.907593
65.038567	143.888794
83.085518	553.088196
89.059258	221.232178
91.054222	12444.621094
123.080421	44.65892
133.084732	83.107658
238.086197	184.830872
250.081619	91.909027
267.090515	156.365601
295.083466	1177.828125
342.14798	588.415894
358.142822	536.241638
369.130341	103.923187
386.13736	9035.629883
425.158508	75.018791
469.211304	30.342524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222298
PEPMASS=328.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222298
SCANS=10815
41.03883	596.568237
54.034451	85.778
69.034698	112.298386
70.064896	305.775085
77.038414	184.537445
80.048782	569.687256
81.070702	111.207329
91.053864	769.927124
93.056847	25.227701
108.08139	585.201477
115.053314	386.416077
117.057259	309.748199
117.06955	355.814087
119.084854	21.401728
120.081383	506.627258
128.063004	185.259415
129.068039	655.380066
131.047684	235.298492
132.045425	19.894968
141.070526	120.234711
145.052368	198.172958
145.065094	515.465698
146.035034	36.363361
146.097458	89.378654
147.078445	69.500519
149.059845	84.607506
152.05719	116.159073
153.069092	1287.428711
157.065613	442.824829
158.096207	830.349182
159.108551	99.090248
161.059128	2324.612549
166.064667	397.287872
169.064575	82.446251
170.091751	69.630974
171.081955	143.488785
173.058578	869.12323
178.075027	144.221619
181.065628	1295.366943
181.087097	116.155304
183.069183	282.842896
184.05336	408.904053
185.060745	912.510132
186.092667	413.353668
197.061752	209.497086
197.08429	83.399597
199.075333	1457.161255
202.095978	121.810326
204.080429	98.678574
207.081573	92.959442
212.070831	4059.851074
213.090164	355.221893
215.071396	166.110672
215.091873	183.889557
224.081543	79.625137
226.123657	94.289757
227.070297	1154.866455
227.092636	503.328644
241.075073	132.085709
244.103073	82.907883
250.08783	74.520477
250.121704	81.753815
251.09343	1060.577759
253.109421	8998.40332
254.079315	217.608658
255.101303	41.086338
262.118225	17.410011
264.100403	380.274994
268.133026	6234.866699
269.103882	2872.38623
282.151459	597.124451
292.133057	773.949829
308.125153	84.570633
310.143463	30407.183594
310.164307	182.794815
311.887787	70.659592
328.15448	2799.037598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222300
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC26665 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222300
SCANS=10817
43.018623	97.57296
45.034657	119.700745
69.03299	353.776093
85.028297	221.998672
89.037895	140.042374
97.027321	104.051109
105.033203	321.622742
117.035492	144.110962
123.04377	2980.400391
133.028183	2432.261963
151.040283	631.201782
179.033844	7372.133789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222301
PEPMASS=421.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IN-1130 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1
INCHI=InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
INCHIAUX=RYKSGWSKILPDDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222301
SCANS=10818
65.038521	348.236816
77.039078	114.279068
79.054619	345.700195
92.049965	1259.480225
94.064621	463.98111
103.054832	111.566422
104.047638	59.273853
106.065422	1016.367188
116.049713	103.886581
117.058426	241.47113
124.075607	86.934052
128.052719	119.054031
130.065338	83.577141
131.059601	144.922699
134.059631	913.007385
143.059326	213.066559
156.055771	186.104767
166.068008	138.079269
169.073242	78.924858
195.067337	49.722378
206.084396	474.163483
219.086502	93.700607
220.099258	95.438904
221.1073	717.06781
222.1017	36.566479
233.093414	110.091263
234.099731	127.688995
246.102676	126.044846
259.096741	96.69857
260.106018	151.588959
261.114655	305.393646
286.104675	29.485203
359.128448	99.504036
376.155762	28436.607422
376.177338	176.221588
377.31076	25.251152
377.625061	23.856039
404.150665	12353.522461
404.173431	115.947433
405.179169	15.079586
406.160248	68.499512
421.176941	15866.323242
422.160217	1630.477539
422.644775	25.659014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222303
PEPMASS=376.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8445131 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H22FN3O4/c1-9-6-22(8-14(9)21)16-13(20)5-11-15(18(16)27-2)23(10-3-4-10)7-12(17(11)24)19(25)26/h5,7,9-10,14H,3-4,6,8,21H2,1-2H3,(H,25,26)
INCHIAUX=JDWLROHWYAZRBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222303
SCANS=10820
39.023495	91.249352
41.03912	137.069275
55.054146	210.309402
56.049404	54.342785
67.054192	104.100136
68.05024	110.636314
78.034569	75.271179
80.049599	66.721558
81.06945	52.917282
82.064781	161.988876
84.080765	258.488983
96.080627	89.174355
110.095802	51.229862
121.030876	56.027603
128.050308	54.227879
131.062302	62.24308
134.039566	61.71973
142.065109	57.695278
147.037338	63.945152
147.04718	70.95517
148.052948	81.74543
151.042679	58.066135
154.065781	100.799751
160.042374	361.344604
161.064148	61.079865
163.0448	142.765732
163.067795	94.651611
172.043533	64.879814
174.052338	51.393635
174.058197	233.45607
175.029175	64.997444
176.050537	88.959534
177.056915	131.83461
178.027985	138.003464
178.066711	86.184158
180.046173	80.728462
183.055878	54.583485
186.07312	95.692535
187.064896	66.109169
188.03688	72.988487
188.051407	197.561844
189.060104	78.920258
190.067078	178.031189
192.045456	230.942307
193.04213	114.502129
200.051971	105.529419
201.057892	217.686295
201.08316	109.805008
202.053329	623.651794
202.067184	361.84024
202.086212	232.023544
204.046585	89.389397
204.076172	131.642532
205.015808	96.202637
205.040894	354.439209
205.089691	81.105751
207.090881	49.826664
211.08847	94.070114
213.058624	62.607136
214.060715	113.102974
215.062119	1013.40387
216.070023	425.924255
216.106293	1230.131104
217.039383	94.419792
217.04953	65.921913
217.076141	967.212463
218.061768	55.817608
219.066986	160.258209
220.063141	167.757172
226.067261	55.174953
228.064392	63.98246
228.073868	108.440666
229.03952	50.617298
229.077988	1116.929565
229.089279	60.534344
230.0616	195.743149
230.084885	1826.139282
230.099152	58.143112
232.057266	80.173622
232.071625	140.08844
232.114319	51.545113
239.060898	67.398911
241.076828	219.628769
243.058823	91.150208
243.093048	421.122345
244.063721	169.742844
244.075699	84.859131
244.100967	6173.001953
244.114777	124.247871
245.071213	327.403412
245.076218	242.971451
245.092514	64.007172
245.108597	205.421539
246.042084	54.536266
247.050873	153.79747
247.086945	143.227966
251.116394	490.149231
256.101868	518.644958
257.072479	302.578125
257.108368	1520.095825
258.080048	1395.912354
258.106873	94.212891
259.087921	1441.723999
260.060181	54.740494
260.108826	58.335773
261.09787	111.701172
261.103516	650.989258
265.0979	155.63559
267.090149	112.150703
269.108582	328.692322
271.087463	262.98642
271.093597	80.414482
271.111115	72.973732
271.12442	6083.018066
271.137146	52.718697
271.158081	75.470497
273.067719	158.878799
273.099792	117.366264
274.111542	239.315826
275.082306	104.815758
280.123779	66.06266
282.108459	86.123306
282.115295	236.839691
283.12323	4142.344238
285.091217	84.697647
285.103729	2771.270264
287.083618	943.309326
290.12796	151.619415
298.112854	169.30455
299.076538	67.506973
299.083771	99.063713
299.110138	63.900646
299.119263	1399.688232
300.126434	4405.760254
301.120911	50.588116
301.160217	109.957047
305.082153	75.57933
305.092041	740.791565
315.150238	7179.155762
315.169617	62.493114
316.108368	194.037369
332.175934	74.008812
334.116669	228.484085
338.151306	138.357117
341.130951	52.278118
343.128235	75.425591
344.118591	59.075897
358.155457	1439.323975
359.138641	1371.055664
376.165283	388.947449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222304
PEPMASS=402.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)
INCHIAUX=LCDDAGSJHKEABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222304
SCANS=10821
41.03867	86.35199
42.033531	55.108788
43.018333	282.283691
44.012924	111.486282
44.04969	1012.935303
54.034836	53.7225
55.019169	50.374142
56.050041	197.549805
57.069752	487.99707
60.044998	193.377945
60.052502	75.137924
68.049179	63.441727
70.065201	279.310547
71.060242	2479.851318
71.069229	20.439295
72.044197	72.176628
83.060524	278.858521
85.066437	83.280121
85.075836	9018.095703
85.084305	75.859093
86.060028	1525.294556
99.05674	35.850739
101.070061	349.381897
103.086365	3978.484863
104.083298	92.626724
113.014427	18.711992
113.062065	28.805182
113.070793	25572.357422
113.084404	150.061127
113.815025	11.844279
113.899399	17.715164
114.067841	261.481201
127.03511	2544.686523
127.048004	27.108232
127.085388	252.161774
128.070465	58.760128
129.065308	98.184418
131.081604	2657.887207
131.089584	69.151817
134.041428	166.302368
143.081085	228.754715
145.024673	105.430038
151.035599	238.997803
153.037674	71.028549
154.045914	3228.842285
154.059372	51.32
154.944611	17.793291
155.039902	36.650253
155.056076	42.725605
155.070816	62.998638
155.081421	16512.886719
155.096466	137.412079
155.108887	46.619244
155.846268	11.089222
156.076691	34.477486
171.040787	352.24527
173.092239	531.552002
174.052322	13683.983398
174.069016	74.573875
175.048233	45.31702
175.069321	30.392687
199.03537	169.473465
216.061523	249.392685
217.048569	57.746216
234.072525	72.812805
257.090057	38.669071
271.103821	45.784622
283.108032	55.419987
299.09317	33.701626
299.102356	81.746857
300.101501	73.10482
301.117371	35.919472
311.098938	216.69223
311.103455	13.742883
316.124817	128.044907
328.128876	74.323013
329.109833	195.955521
329.130463	44.442604
346.133636	179.738174
346.141846	88.908043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222305
PEPMASS=424.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evogliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)
INCHIAUX=LCDDAGSJHKEABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222305
SCANS=10822
90.005554	11.0
316.001434	65.0
350.107544	75.0
424.179871	104.0
1171.240356	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222306
PEPMASS=342.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-816336 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2
INCHIAUX=OAAZMUGLOXGVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222306
SCANS=10823
55.018242	10.354357
65.038612	144.89061
67.054214	653.391418
74.060097	137.274063
77.038483	281.003113
79.05423	2589.059082
79.065269	27.269739
81.070122	668.816101
91.05423	5851.811035
91.060921	77.805603
91.067574	52.880253
93.070145	446.986328
95.04892	159.482147
95.085526	361.749023
103.052681	141.040878
105.032494	150.304672
105.069839	1325.812622
107.085197	75.885735
108.049858	54.988541
115.054535	341.805939
117.070381	2570.496826
117.08432	14.737876
118.080963	73.123276
121.101082	159.869141
123.083679	119.086319
127.054779	18.383972
128.060852	305.820618
128.069427	35.654873
129.069885	1138.004272
129.078552	48.704926
131.085373	4513.313965
131.096359	39.743225
131.108963	34.243141
141.069946	600.360779
143.085144	1746.318359
145.065277	66.31707
149.094604	138.88028
152.060745	122.40274
155.085587	3021.238037
156.096176	48.550137
165.069138	63.075451
166.078049	194.218018
167.085037	4847.75293
167.094559	190.575394
169.101059	95.774246
181.103012	140.38765
199.144989	58.439575
208.923065	20.887293
209.132446	8381.366211
209.141968	52.221352
209.148849	69.871758
227.08725	54.200588
227.143051	7996.053223
227.156555	72.894188
227.161499	69.825371
228.142792	241.683853
264.157837	52.693989
342.191833	60.131248
342.205994	2199.481689
342.214233	21.380587
342.223206	94.9067
342.23407	56.317554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222307
PEPMASS=542.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222307
SCANS=10824
206.10347	535.190796
292.057068	1179.895752
310.066956	149.328766
310.07074	199.150452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222308
PEPMASS=520.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222308
SCANS=10825
38.014519	63.19511
39.023724	197.257568
41.039005	718.026123
43.054596	1695.436157
55.0536	102.307327
59.049473	333.947937
64.978783	127.861816
94.988464	181.88623
105.010132	130.186325
112.999748	284.330627
119.034187	22.112411
135.054916	18.33227
136.061203	1961.564941
148.05983	94.175735
149.081223	147.841843
153.03093	238.783768
159.066589	774.820129
176.082687	18.941294
176.092621	13827.893555
176.108917	116.517265
176.830856	30.461832
177.235458	29.829199
188.094147	156.114151
189.096146	121.742531
190.1073	57.851734
206.103714	6906.657715
206.11937	123.246513
207.102173	182.762177
212.030502	129.72963
218.141663	79.118843
240.065094	1213.482788
248.153702	56.134918
249.152603	48.033749
252.06546	425.225861
270.048035	75.335007
270.075104	37946.816406
270.094727	225.786255
271.121918	38.406284
271.579865	16.638494
272.076965	30.936699
282.077301	391.224823
282.112793	250.543228
288.085297	17631.892578
288.103394	243.757751
289.531647	29.508251
290.081848	166.322754
300.085602	4035.022461
301.081421	158.047943
312.121826	1377.295776
313.126587	33.574406
330.131317	1067.964111
342.130737	83.664146
344.075073	1202.47644
374.124207	313.582947
386.122284	254.270157
404.130676	252.179077
520.17804	360.833008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222309
PEPMASS=400.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222309
SCANS=10826
43.017845	336.921661
44.979588	1343.869751
45.032898	249.505692
59.049187	4934.921875
59.057358	131.123917
70.995689	78.044693
73.010597	8745.710938
73.017815	114.47821
73.025673	51.154305
73.664185	11.539222
74.009682	106.1511
75.005844	281.781769
79.053993	360.880432
90.034706	50.508511
91.05423	188.951721
101.005051	689.470825
103.075279	563.817139
106.028419	355.516083
106.064735	482.073761
107.049164	167.410477
114.038078	15.739443
116.049408	592.96521
118.02861	126.427826
120.044556	73.686012
134.02562	56.794693
134.059769	188.382828
135.02832	93.249771
136.038345	763.744385
144.045486	100.568359
145.030411	42.016575
150.03598	73.709831
150.056885	83.021255
162.037857	431.877563
162.054764	8728.594727
163.834641	16.904737
178.031937	861.793518
178.069702	53.382313
180.064102	118.738518
190.032135	66.106346
206.026123	98.83448
206.082123	330.489838
208.043259	215.708786
224.037857	214.083328
234.058167	4599.990234
234.073975	72.739693
236.051376	115.610939
238.10759	68.765808
250.110672	54.379417
251.092682	61.600945
252.029984	117.579826
252.069199	130.918045
254.04744	436.37204
280.063354	5006.794922
281.074707	34.338352
282.133301	326.258789
283.11441	295.146027
298.069885	97.112144
298.077118	75.701065
324.090149	199.435944
342.099792	229.661179
354.134735	948.692017
354.139648	64.219398
368.117645	41.755238
400.142181	5264.113281
400.169281	29.350679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222310
PEPMASS=422.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222310
SCANS=10827
67.053932	125.0
93.070885	94.0
97.066002	100.0
111.041229	57.0
121.065437	107.0
173.988968	106.0
193.122742	66.0
291.108215	76.0
303.124939	85.0
304.112885	113.0
305.098969	181.0
321.070343	141.0
337.100677	277.0
360.128845	91.0
361.107117	60.0
378.133514	337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222311
PEPMASS=427.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Canagliflozin [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
INCHIAUX=XTNGUQKDFGDXSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222311
SCANS=10828
43.017265	63.215569
55.018005	56.314007
57.032875	69.574547
85.028809	77.209633
91.055489	262.025177
105.069695	183.214935
111.046013	67.210793
115.055695	112.899086
117.069023	498.380707
118.078583	100.803185
119.085281	957.848511
121.063187	101.211006
128.060852	96.430359
131.085205	192.019638
133.100021	50.484257
135.081619	60.512268
145.099747	113.658607
147.058823	45.042988
147.080688	92.831696
157.101685	154.487442
159.081284	59.177799
161.096329	156.694931
171.082092	57.838196
173.097137	85.801544
191.03273	1562.645996
231.097641	67.290428
249.112274	396.478882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222312
PEPMASS=467.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Canagliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
INCHIAUX=XTNGUQKDFGDXSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222312
SCANS=10829
295.152435	17.86549
353.219391	30.391827
467.127563	64.176064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222313
PEPMASS=462.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Canagliflozin [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
INCHIAUX=XTNGUQKDFGDXSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222313
SCANS=10830
69.032852	36.453331
85.028122	41.823982
91.052879	55.467365
103.038246	58.48032
117.069031	30.931675
119.084526	307.969299
131.086243	60.086552
147.080261	251.08902
159.081909	67.114693
161.09433	45.711048
191.033417	377.484283
267.122803	44.58794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222314
PEPMASS=481.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lobeglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Oc2ncnc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)c2)cc1
INCHI=InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)
INCHIAUX=CHHXEZSCHQVSRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222314
SCANS=10831
44.049049	74.935898
57.04501	953.122681
58.065384	483.438446
68.013184	270.66153
68.035675	124.449959
69.04393	13.378534
70.052193	859.428223
77.039635	185.632324
78.046394	470.980682
80.048859	126.284576
81.04509	290.056885
81.057732	357.468567
82.028244	261.204926
83.059608	219.421417
84.044128	273.027954
91.055176	98.172882
92.02565	29.413357
95.047867	3794.351074
95.061432	98.077904
96.044342	34.786121
96.067657	155.418442
97.039108	676.629822
97.075905	1716.820312
99.066864	52.794865
100.076973	88.816551
102.18708	59.67347
107.048027	245.131302
107.06031	1197.921875
108.045166	560.158569
108.057144	5677.32959
108.068245	1184.436768
110.034203	135.435455
110.049507	55.417191
111.04216	90.410301
111.05468	425.090057
119.050446	81.319649
120.055367	181.993134
121.065346	274.839233
122.034042	385.497131
123.042999	1659.648926
123.053429	140.883881
123.067215	877.524536
123.075851	281.728394
124.050507	5369.732422
124.077026	58.120167
124.086494	5402.134277
124.599594	34.977829
125.047188	184.299301
125.070885	6041.755859
125.081429	213.848694
126.068855	62.256077
126.240479	12.02117
126.636238	16.215754
127.083839	133.841461
132.046341	83.149216
133.064362	126.965851
134.05954	645.381226
134.073212	164.082703
135.043884	9370.563477
135.078705	1021.08844
136.074234	347.493286
137.068649	145.838623
138.065323	560.277588
147.065781	253.489227
148.072052	140.285492
150.068253	96.769241
150.077957	471.218292
151.072296	216.670746
152.069382	244.557114
152.081741	24814.548828
152.096771	167.015717
152.112869	14.269632
153.08075	195.972931
153.260101	32.357635
160.036774	31.468723
161.072403	61.934544
175.084915	143.15274
188.093582	50.131977
189.10199	60.530937
200.080154	134.077988
201.064362	151.080963
201.102631	114.853394
202.074158	1494.584595
202.094894	63.056236
203.105118	211.863403
216.114166	166.244705
217.097168	150.91156
228.113068	79.608452
230.092407	1959.134155
230.127487	139.890366
231.100342	2848.257812
231.136169	647.124512
243.100937	431.032013
244.108063	959.974731
258.123657	8712.242188
258.143677	121.666183
259.860046	15.122487
260.137451	350.639862
348.100342	97.188988
364.164795	61.109573
365.172852	843.589783
410.151215	867.577637
480.945648	62.161503
481.105713	69.324524
481.12738	34.847435
481.154236	53765.371094
481.182434	704.619263
481.803589	19.502453
482.024719	46.705276
482.313934	10.248001
482.494812	34.484203
482.529144	44.540997
482.563629	18.772627
482.576294	51.031448
482.588959	28.135334
482.724945	16.826506
482.839905	62.907154
482.877655	20.536055
482.905334	20.911278
483.059265	55.668827
483.104126	19.488159
483.704987	16.826506
483.752838	44.915253
483.845306	29.610315
484.116119	17.85874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222317
PEPMASS=412.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ostarine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)
INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222317
SCANS=10834
99.042473	81.26725
123.080086	49.801132
411.197083	71.044708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222318
PEPMASS=431.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEVAZEPIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222318
SCANS=10835
193.037628	113.0
243.090546	46.0
244.088196	97.0
288.105896	271.0
364.148773	71.0
374.124573	49.0
433.370453	67.0
559.829346	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222319
PEPMASS=409.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEVAZEPIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222319
SCANS=10836
77.038597	1743.004395
89.03833	9506.451172
91.053764	1909.838379
104.049118	2849.806396
116.049622	17881.404297
118.06469	3262.089355
128.047974	65.759895
130.063507	342.767426
143.06015	6006.143066
144.02977	120.855812
144.044388	59038.480469
144.855133	24.097679
145.183105	21.237207
145.635544	21.609306
146.043869	116.025932
146.059937	8233.180664
153.066513	163.348816
192.081055	433.111603
193.086227	172.590683
205.075668	733.298584
209.107239	164.916275
211.120514	68.641861
219.093903	135.52092
221.048309	42.623264
221.090134	230.837219
221.107941	130204.851562
221.125809	3232.209961
221.246826	19.037212
221.538498	184.111618
221.548019	235.841827
221.571426	47.274422
221.636887	28.167444
221.950317	50.67907
222.009766	23.939533
222.086792	243.231125
222.093811	534.838562
222.201263	33.927101
222.291626	23.990704
222.646667	66.986046
222.825836	31.809301
222.890533	13.27442
223.095978	100.725578
237.10231	1524.485107
238.133606	94.795341
247.105637	186.432541
248.117462	4555.0625
249.042633	85.232544
249.102127	26118.796875
250.086517	37.390694
250.337173	51.655815
266.129974	1097.012085
289.096252	155.637192
292.10849	241.730209
334.133881	76.869766
376.132263	55.655815
391.155579	594.883728
392.134247	67.437202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222320
PEPMASS=489.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLICETANILE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28)
INCHIAUX=LXOXCADHKCVBOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222320
SCANS=10837
63.022778	110.013306
77.038681	513.105408
81.044975	1060.169312
89.038147	892.092102
91.05397	2905.777344
91.062843	206.548477
92.050209	128.026611
93.056084	377.972504
93.070129	202.948669
95.048058	155.620712
95.072495	111.003799
96.043571	91.929665
107.049149	157.083633
108.055397	13527.816406
108.069756	137.907135
109.05265	232.72905
110.095596	179.882141
114.010063	87.939171
117.03344	1393.738525
122.060272	95.461029
122.070305	148.411606
123.044365	118.54277
123.068237	291.138763
125.014969	231.257645
128.025009	162.653015
133.028259	555.593689
139.018784	202.210999
142.00531	1906.974243
150.102066	182.072235
151.110291	400.155884
152.118134	824.588074
152.997711	100.965782
157.028244	3490.345459
159.025497	375.921051
168.080154	169.582687
180.995148	525.599792
184.016556	89.954376
195.06749	150.884048
196.074875	377.255737
197.094498	1696.880737
210.091705	1211.996948
211.098755	1944.363281
214.039871	811.48645
214.064362	1154.443726
214.799561	40.022812
215.04805	960.508301
216.037903	228.153091
224.069977	145.880249
226.134567	89.007607
231.046356	284.174469
238.134109	3202.7771
240.100082	109.019012
240.149323	21413.197266
240.166138	37.493347
241.962982	49.516159
242.036438	287.508545
246.045303	74.041817
246.068054	2159.216797
266.129059	346.107635
268.146729	137.576981
274.062866	3557.251465
286.096161	67.491447
304.109192	235.247757
305.119568	1178.335571
314.093231	54.946774
332.10611	8935.631836
423.161957	149.09314
471.125977	125.324173
489.135284	5549.608398
489.165253	144.828644
489.334412	92.0019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222321
PEPMASS=402.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrahydrofluoroene 52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12
INCHI=InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3
INCHIAUX=LYLIIGQPIKTONH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222321
SCANS=10838
41.03931	117.0
55.0215	67.0
57.071323	211.0
77.038261	338.0
77.042397	125.0
77.489693	42.0
79.052872	77.0
83.048439	81.0
95.086281	107.0
103.054192	131.0
104.048286	130.0
107.051071	99.0
108.234085	29.0
115.055534	108.0
115.063965	164.0
129.068497	89.0
152.062775	80.0
154.060272	66.0
155.085419	243.0
156.053131	11.0
156.078644	135.0
158.066666	77.0
164.060165	118.0
168.079758	215.0
169.064682	149.0
170.09346	82.0
171.082199	103.0
179.086914	55.0
180.076126	95.0
180.082458	103.0
182.077576	108.0
189.15567	92.0
191.070007	108.0
196.073929	139.0
196.093719	74.0
196.111313	93.0
198.089584	620.0
210.137421	12.0
224.076233	49.0
224.110596	319.50412
226.093231	90.0
252.110611	93.0
280.169891	70.0
290.117584	67.0
291.386963	62.0
318.146484	100.0
346.152252	311.0
387.242737	65.0
402.185425	96.0
402.289368	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222322
PEPMASS=431.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=170291-06-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)COCC=CCC1C(Cl)CC(O)C1CCC(O)C1CCCCC1
INCHI=InChI=1S/C23H39ClO5/c1-16(2)29-23(27)15-28-13-7-6-10-18-19(22(26)14-20(18)24)11-12-21(25)17-8-4-3-5-9-17/h6-7,16-22,25-26H,3-5,8-15H2,1-2H3
INCHIAUX=GXLUEHGRKZQLOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222322
SCANS=10839
24.481016	103.0
28.72654	116.0
31.019823	91.0
37.030205	98.0
39.023232	192.0
41.04108	285.0
43.018562	97.0
43.054623	84.0
48.932281	131.0
49.028301	1864.0
55.054539	2516.0
57.070358	271.0
57.447575	87.0
62.002045	122.0
65.038345	349.0
67.054314	6392.0
67.063141	290.0
69.069916	695.0
70.035378	92.0
77.023415	5835.601562
77.032356	255.114288
77.039536	1004.0
79.026344	128.0
79.05426	6711.0
79.061577	180.0
81.021378	129.0
81.069931	5820.359375
81.908783	48.0
83.049873	107.0
83.085533	1018.0
84.292557	85.0
84.366112	155.0
85.609856	89.0
89.01593	126.0
89.826843	105.0
90.901794	109.0
90.995186	184.0
91.054428	6508.993652
93.070045	4895.758789
93.076591	229.241211
93.436409	97.0
93.753975	133.0
95.08564	3712.0
97.064156	652.0
98.113289	139.0
99.080185	84.0
99.084877	81.0
101.020325	115.0
102.153748	124.0
103.012741	86.0
103.053833	360.0
103.135521	123.0
105.069763	3884.491699
107.085243	1973.473877
107.127464	98.0
108.785431	95.0
109.065346	308.0
109.100822	2320.496094
113.014427	321.0
113.021111	124.0
114.99321	95.0
115.031174	539.162598
115.056183	210.0
116.055023	97.0
117.00956	136.0
117.069519	6376.432617
117.076683	219.56723
117.69352	83.0
119.085274	3635.0
119.090645	114.0
121.101082	3195.0
123.117973	548.0
125.013695	163.0
125.095551	85.0
126.423561	114.0
127.029999	83.0
128.061523	182.0
129.04628	156.0
129.069611	687.0
129.084549	91.0
131.084763	4409.45166
131.105225	82.0
133.10112	2892.0
135.11644	1388.537476
137.132019	356.0
143.024918	102.0
143.043701	106.0
143.060608	101.0
143.085571	598.0
145.100861	4486.994629
147.095596	104.0
147.117538	1214.238037
149.133209	300.0
153.046524	707.0
155.041656	228.0
155.061951	315.0
155.08345	89.0
157.061249	112.0
157.075836	254.0
157.099335	328.0
159.115768	3066.227539
159.130814	99.0
161.133957	877.0
163.149353	174.0
167.061768	427.0
167.140335	100.0
169.060593	100.0
169.077438	240.0
169.10144	114.0
171.118073	298.0
173.060028	100.0
173.133881	529.527649
175.1474	237.0
177.132553	198.0
181.0784	680.712891
183.074127	180.0
185.073761	81.0
185.133377	931.749756
185.146423	97.0
187.149597	489.0
195.093689	1385.552734
199.085159	86.0
199.147675	697.0
203.179092	83.0
205.16069	92.0
207.09314	117.0
213.164703	258.0
215.178375	322.0
221.107376	112.0
235.122589	87.0
237.12178	121.0
241.174515	131.0
241.195847	2643.0
259.207245	86.0
261.1427	135.0
277.171143	563.650818
431.297455	100.0
912.647888	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222323
PEPMASS=502.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avasimibe [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
INCHI=InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
INCHIAUX=PTQXTEKSNBVPQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222323
SCANS=10840
41.037296	108.0
69.07003	60.0
79.052872	125.0
91.053726	550.0
93.035141	273.0
95.047997	52.0
97.990425	24.0
105.070091	600.0
107.047173	532.0
110.060326	88.0
111.0793	124.0
116.060097	114.0
119.081131	13.0
119.338348	37.0
121.061981	126.0
127.109665	80.0
133.101364	2533.0
133.108978	134.0
133.115295	238.0
135.079346	337.0
135.936096	35.0
137.098526	197.0
138.376923	22.0
143.085022	116.0
145.107971	37.0
145.132568	43.0
160.111069	86.0
161.100311	80.0
161.136185	76.0
173.132339	93.0
174.02005	117.0
174.932861	67.0
175.148972	147.0
217.197067	414.613708
241.094025	112.0
270.147858	39.0
274.054657	91.0
292.064941	224.0
293.460358	23.0
296.692444	31.0
312.201935	95.0
318.118469	112.0
334.099426	62.0
334.110474	453.0
335.118866	117.0
355.242584	45.0
357.201996	82.0
358.143585	29.0
376.156097	309.0
379.178314	73.0
501.316742	58.0
501.355408	56.0
501.373016	92.0
503.368988	30.0
504.331451	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222324
PEPMASS=524.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avasimibe [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
INCHI=InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
INCHIAUX=PTQXTEKSNBVPQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222324
SCANS=10841
30.179712	135.0
43.054623	150.0
43.13401	28.0
45.033108	275.0
55.05529	116.0
69.068726	22.0
70.459244	12.0
71.085526	66.0
87.044304	144.0
89.059883	318.0
91.053101	190.0
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105.069527	263.0
107.048347	184.0
107.08683	134.0
109.100174	50.0
112.081352	136.0
119.086266	109.0
121.100006	108.0
133.085419	105.0
133.100662	528.0
134.160217	43.0
137.128967	88.0
139.074326	117.0
151.146133	26.0
161.132202	110.0
175.148972	53.0
189.162155	114.0
200.115799	979.0
200.152496	54.0
201.071228	27.0
211.204269	125.0
217.194366	105.0
253.186569	74.0
284.187958	30.0
284.199402	352.0
284.219727	130.0
287.624359	45.0
376.278473	79.0
379.144684	26.0
382.205963	56.0
418.261719	75.0
446.364929	49.0
524.26239	68.0
524.28595	173.0
1270.829834	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222325
PEPMASS=382.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-557 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=QQRFLGRIDNNARB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222325
SCANS=10842
34.942425	41.544556
39.023491	424.3862
39.023602	62.488422
41.026752	49.988117
41.038746	692.125793
41.043041	103.052193
42.034294	690.240295
43.019897	17.418913
43.054367	624.687805
55.053928	516.854309
57.070263	2512.294189
58.065247	13488.089844
58.442272	16.70673
65.038422	154.281815
65.4105	10.076325
67.041405	444.404358
67.054161	2629.461426
67.064186	68.84948
68.049423	1025.505005
69.070267	650.794189
77.038261	126.561905
79.054344	852.255005
80.048805	236.866684
81.069954	11754.513672
81.081093	94.753059
81.985123	47.813126
82.064903	1688.164429
82.082909	35.028503
83.050728	99.968811
84.06826	160.478409
84.080734	27415.476562
84.087997	132.684784
84.092171	197.787735
84.68853	23.629942
84.925591	14.888767
85.078484	46.348225
85.163551	13.026353
89.178825	34.902004
91.042198	351.185425
92.048943	1885.157959
93.068825	77.213448
94.077904	95.341904
95.085709	2316.117676
98.096924	72.893295
108.093903	206.592712
110.05986	5788.710449
110.07164	21.204168
120.043434	120.275665
121.098892	108.032837
121.103249	181.161407
123.116615	11804.219727
123.13607	80.032288
124.841934	33.509315
128.091476	21.856628
140.14328	419.431122
169.959763	2749.702148
171.958542	590.519897
171.97644	206.691513
181.957962	110.636734
182.955963	96.173592
183.149017	234.442215
183.958267	56.395706
197.955292	899.944885
198.98381	83.532677
199.95488	255.391861
238.021973	35.080746
252.96048	577.217468
273.0	79.917809
283.006409	300.54483
285.006012	148.277634
291.00882	224.783798
291.0159	75.517578
291.997559	84.242401
309.023682	10875.061523
309.045776	126.416
310.039154	87.247261
311.021027	4920.925781
365.083374	43.869438
365.091125	55.277016
382.112427	1502.378052
384.108795	777.006348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222326
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CINANSERIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)
INCHIAUX=RSUVYMGADVXGOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222326
SCANS=10843
22.229057	29.933086
25.80529	35.990402
42.035358	39.615356
44.04985	137.457962
45.399979	35.910545
49.754559	34.274044
51.023693	168.160797
53.002224	82.565979
58.064793	2342.710205
58.072277	81.774643
58.077541	41.084991
61.010208	26.93742
73.013756	21.755165
77.038681	7173.477051
77.051987	19.577745
78.106743	62.808773
78.298103	29.998211
84.081253	469.835938
86.096695	1122.124512
89.041809	96.462097
94.065773	327.323029
95.048698	237.005783
98.135162	24.954874
99.210213	30.08247
102.046768	595.846497
102.800148	18.747545
102.850891	53.140881
102.907219	39.959743
102.942131	118.918861
102.955887	52.764103
102.996849	59.285088
103.012398	31.406548
103.02153	49.758808
103.028534	42.544254
103.036469	51.226299
103.041321	84.191124
103.054527	100903.210938
103.066566	2171.305664
103.140038	32.897076
103.204964	25.576288
103.220818	23.973269
103.274681	36.193279
103.334213	25.407635
103.342964	24.182192
103.3489	203.212662
103.355377	172.39238
103.469093	29.224602
103.660988	23.38846
103.736809	18.897858
103.770241	22.121077
103.850136	42.019165
103.877899	23.497158
103.891068	20.027788
103.918762	32.69405
103.936333	48.363476
103.955307	24.228651
104.038811	29.828491
104.251602	23.558117
104.326431	23.365889
104.34536	21.490011
104.546593	30.795399
104.678001	22.511209
105.044701	361.666565
109.010506	80.546654
118.061218	47.408932
118.06868	1065.207031
120.080856	44.826763
124.021332	404.24057
125.026176	48.213036
129.683075	23.029526
130.063492	30.53137
130.488647	33.334373
130.839233	26.844601
130.929703	67.324944
131.031464	57.218346
131.036194	120.071068
131.048889	71146.359375
131.062744	467.28009
131.382812	50.258835
131.389374	25.805592
131.53299	26.905558
131.618469	24.685276
131.772797	21.96744
131.818726	20.210529
131.947296	32.126583
131.987839	23.831867
132.027252	38.621929
132.040176	50.618587
132.0625	38.614861
132.127777	18.706758
132.37735	35.546093
136.021851	137.093552
138.030884	47.307961
138.037079	790.794617
166.068756	662.285706
211.125427	1446.409424
226.067871	48.275455
238.062332	30.203545
238.07019	114.132721
239.070923	42.24588
254.066467	58.444885
296.108948	189.74707
341.167023	469.14212
342.172058	70.349144
1193.43335	48.336559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222327
PEPMASS=344.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clothiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=KAAZGXDPUNNEFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222327
SCANS=10844
32.8564	39.188156
39.042725	24.068825
42.034	684.751343
56.049206	97.206985
58.065701	1053.934814
58.781635	12.763311
69.058014	63.764881
82.065376	92.447739
84.080597	2270.418701
85.076096	146.648651
97.077896	76.516472
99.092567	105.387344
104.050079	71.905228
109.010345	41.030102
118.066055	77.663734
164.04924	83.373924
184.020935	94.433014
208.021484	89.528618
209.029251	2027.335571
211.023697	72.796486
212.026489	130.573532
218.086243	50.901653
219.090363	33.83313
226.034775	59.440849
230.039246	58.076138
241.054367	65.511292
241.21228	20.580996
243.997925	4290.254395
244.013428	34.274529
245.106445	25.770428
245.534988	14.020458
246.010361	137.776917
246.021118	46.544312
250.056061	80.492622
251.063202	104.682053
252.073685	151.338791
255.068359	7458.67041
257.571747	36.327614
260.02948	91.691292
261.019653	102.611221
277.083984	74.517128
281.083038	1121.560059
287.026215	187.13382
287.04071	16396.548828
287.057953	56.963104
288.544464	25.028921
289.066101	35.527184
313.056	3817.552734
313.081696	60.774639
314.053558	189.908783
315.051727	392.430359
343.08493	40.931416
344.097717	1969.434204
546.581787	30.205561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222328
PEPMASS=388.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nufenoxole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1
INCHI=InChI=1S/C25H29N3O/c1-19-26-27-24(29-19)25(21-8-4-2-5-9-21,22-10-6-3-7-11-22)16-17-28-18-20-12-14-23(28)15-13-20/h2-11,20,23H,12-18H2,1H3
INCHIAUX=CVOCKGAVXLCEGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222328
SCANS=10845
43.018909	73.748703
44.049953	57.983353
56.013481	376.710663
58.065094	95.268616
65.037788	67.104881
67.054153	96.616982
68.049736	93.519623
69.044785	221.721344
77.037704	77.027588
82.064835	1063.410889
82.077217	42.848591
83.05909	14.283513
85.039352	135.846924
91.053802	2933.092041
91.061478	35.795094
93.068916	46.972073
95.084999	150.746933
103.054115	1499.715088
103.062668	56.360683
105.033302	88.065628
105.071663	39.28886
111.104858	263.157471
114.953682	46.61441
115.039597	93.344849
115.054092	9161.069336
115.061577	99.232803
115.067635	105.59549
115.894424	13.9452
117.071632	50.045055
117.290565	15.117766
124.112549	388.315308
130.064072	144.808762
132.045517	279.758392
133.076691	18.354895
138.127655	414.132568
152.063217	150.400848
158.059387	131.995712
162.84053	18.517273
165.070526	582.81311
166.508606	12.618336
167.084442	1640.545288
175.087784	47.823559
178.077621	1170.202881
178.102478	54.502731
179.087479	52.987816
179.09906	38.078037
180.050491	44.141037
180.091476	87.037682
190.066986	55.194126
191.086166	265.083618
192.080215	533.079956
192.092422	47.902199
193.101181	1665.696655
194.111816	58.934265
195.043503	12.618336
200.094345	39.105442
206.10347	30.814135
208.075226	230.787735
208.112656	898.352417
217.090759	257.854797
218.096436	737.021057
218.325912	24.25898
235.122162	172.481827
249.1017	58.040783
251.116959	98.254234
277.133545	20063.144531
278.145569	240.905151
278.165985	42.073494
285.823578	16.504375
314.372803	20.062504
331.213715	22.261049
388.23819	6960.173828
388.255035	143.775955
388.270935	19.66188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222329
PEPMASS=396.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Way 100135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(C(=O)NC(C)(C)C)c2ccccc2)CC1
INCHI=InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)
INCHIAUX=UMTDAKAAYOXIKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222329
SCANS=10846
20.004402	28.138792
24.577459	23.884941
27.996201	38.288372
34.741215	35.521332
41.047188	15.682817
42.034042	1317.38916
42.038044	67.543243
44.050049	312.27298
45.94593	26.165077
56.049301	228.857727
57.069592	62.201275
67.041084	36.40744
68.048943	42.424316
70.065071	17190.132812
70.076271	58.262531
72.080879	366.704468
77.038086	269.385925
79.053413	295.255035
82.06501	1235.476196
83.060425	188.325821
83.082748	37.63686
91.054787	277.198181
93.034058	116.701912
93.054794	101.846939
93.06942	193.028366
97.07592	533.483948
98.083588	1063.559448
103.054962	135.28537
105.069397	107.329269
106.064957	820.689575
106.075226	53.242535
107.048393	505.657837
108.043442	191.446014
116.048935	77.794067
117.057922	117.696625
117.302856	10.078901
118.064766	83.342583
119.074295	109.074425
120.04351	474.424835
120.07991	204.270294
121.064804	1081.622925
121.072014	18.459923
130.066132	160.707031
130.074081	32.173977
131.059586	199.908905
132.044586	154.166748
132.082367	70.55336
133.051529	188.440491
134.060043	3169.255859
134.06868	145.328812
134.075409	50.409809
134.096893	310.053223
135.080139	616.581787
140.965469	33.016956
143.071548	23.036175
144.079239	124.253899
145.074493	272.627045
146.059097	206.945129
146.084	646.300293
146.096161	66.152626
148.075531	459.122559
150.09169	53.09259
158.08252	24.85535
159.067383	69.55584
159.092117	250.985275
161.070404	49.634846
162.074493	62.134502
162.090988	4584.963867
162.10408	86.883461
162.110611	33.35553
172.386917	15.505384
173.106644	29.089294
174.091766	338.72226
174.114685	275.475189
175.086395	733.372925
176.094894	160.605713
176.109314	76.920166
177.102463	1074.027344
188.108856	29.048986
189.101944	246.13414
190.076035	16.392422
190.110077	11725.294922
190.120773	168.468643
190.129517	22.662474
191.104813	54.381714
191.126343	24.782007
191.290573	14.024899
191.597504	24.65966
203.117691	93.248886
204.136475	18.397997
205.115448	43.141842
205.125732	66.012863
205.133392	31797.853516
205.151184	189.880081
205.213104	20.586573
205.549393	20.266365
205.971405	14.75168
205.991776	44.57296
206.408569	15.834099
207.000122	17.974419
207.573944	13.434195
209.692856	12.585354
396.266266	406.158051
397.273895	48.708763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222330
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Melitracen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc12
INCHI=InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3
INCHIAUX=GWWLWDURRGNSRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222330
SCANS=10847
28.585241	86.786034
41.038883	117.537598
42.034023	341.803497
43.053463	104.531784
57.057861	195.231125
58.065639	1588.519043
65.039055	82.341095
70.065071	1428.555054
72.081207	532.443115
77.038445	225.109818
78.066307	79.676216
84.080582	8049.217773
91.054153	3703.320312
91.062988	59.098331
91.632576	11.421964
93.070084	105.826622
103.053825	289.306335
105.069839	2553.669678
115.054153	778.381226
117.069923	2011.36145
119.085594	505.942108
127.056282	112.953743
128.061707	514.022827
131.085358	1017.398376
141.067703	283.768585
143.084152	303.756927
153.071625	112.173378
155.084808	160.780518
165.069443	169.618317
167.086121	98.843925
169.101074	232.283203
178.078079	386.932709
191.085602	1388.553467
202.080551	540.326782
202.148376	19.242764
203.084457	590.022156
205.101349	2317.786133
206.109024	2722.745117
215.076843	67.820801
216.091034	589.486694
217.101761	6670.183105
218.360352	56.953747
218.943283	41.797672
221.132721	368.825592
231.117813	239.554764
232.124344	13183.400391
233.145737	71.144432
233.166321	27.005819
247.148514	8026.349609
292.208099	1097.394409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222331
PEPMASS=423.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(OCCOc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1)n1ccnc1
INCHI=InChI=1S/C20H17Cl3N2O2/c1-14(25-9-8-24-13-25)20(18-7-4-16(22)12-19(18)23)27-11-10-26-17-5-2-15(21)3-6-17/h2-9,12-13H,10-11H2,1H3
INCHIAUX=JMFOSJNGKJCTMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222331
SCANS=10848
39.176102	10.966885
65.038437	176.475159
66.743958	26.718555
68.037216	174.108078
68.04969	92.62149
69.044601	20329.447266
69.055588	283.077606
91.054398	1676.072876
93.045517	102.465225
95.06057	12084.688477
95.074432	20.754421
95.65834	59.266117
95.765175	16.442856
96.05661	106.079041
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102.047012	304.298065
110.998665	311.914917
119.049004	148.693146
120.056931	293.740692
123.056061	403.198151
125.014961	147.485092
127.030197	190.146149
131.047577	167.695389
137.01387	402.328888
139.006317	131.681671
141.009872	87.805008
155.025742	349.919495
165.009979	1151.898438
165.593826	15.045405
167.008133	186.588379
171.987	158.531738
172.955124	240.848724
172.991241	425.408203
174.98616	206.773239
182.080872	30.216513
182.976089	125.491982
199.977478	81.94664
200.985779	135.835739
205.054901	129.941132
206.038086	44.59425
211.999878	19.848896
215.034378	183.044266
216.044235	394.967255
218.040833	100.152702
233.04866	1758.706177
235.023117	16.56789
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251.014648	133.811722
261.078735	39.925816
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268.016724	8138.873047
268.031372	77.423935
268.999542	195.402649
269.008179	406.25351
270.028381	333.008636
423.042542	9890.499023
423.062988	162.799393
423.324829	26.199261
425.039886	4830.012695
425.070282	69.254929
425.152527	17.452066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222333
PEPMASS=328.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naloxon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5
INCHI=InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
INCHIAUX=UZHSEJADLWPNLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222333
SCANS=10850
38.01561	62.930637
39.023502	215.98465
41.03941	397.05368
55.017437	412.186523
55.054794	66.106468
56.049725	353.530914
67.053879	171.098801
68.049011	227.485031
69.032921	130.877686
70.064781	183.077759
77.039391	110.120186
79.040443	81.135841
79.056129	232.894806
80.049904	198.232834
81.068939	120.74395
84.081039	338.395569
91.054039	269.990753
92.04953	70.003662
94.06559	216.8461
96.080399	521.447693
103.054405	178.942795
105.070229	147.45816
107.049828	129.925278
108.078491	88.790466
115.054893	177.599106
117.055954	66.214066
117.070114	291.429626
118.061035	86.886948
118.065582	369.608215
118.072212	75.419037
120.080338	421.970886
122.059494	73.994713
122.096909	87.926147
123.04509	150.013367
124.075645	81.334747
128.048309	64.574104
128.06308	116.142075
129.06842	337.708954
131.048553	253.423126
131.087265	114.016212
132.081207	122.272469
134.060287	142.67485
134.096573	157.762802
136.075363	101.705986
137.060104	132.667709
141.070297	337.601349
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212.070084	3184.997803
213.0914	208.819382
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227.070648	1030.166016
236.106476	91.221382
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240.101593	408.784454
240.138397	165.057831
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250.084747	189.705154
250.122849	90.95797
251.097839	504.916809
253.085022	138.541641
253.10968	5676.58252
253.1297	95.522346
254.12178	160.0056
255.104233	140.540543
264.101196	266.818237
264.139587	95.258026
266.119202	181.15036
267.100586	102.673355
268.095428	221.082504
268.133575	4735.759766
268.151794	69.239357
269.105072	2697.561768
270.098358	73.676033
280.131256	72.765717
282.110077	349.254333
282.148865	521.187561
292.134521	545.594116
295.120819	77.711113
308.125183	68.449677
310.143585	23116.248047
310.162201	77.045654
311.136353	116.080627
311.158142	129.564499
328.154816	2547.507568
328.167419	73.434395
329.154785	94.931931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222334
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC26665 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222334
SCANS=10851
43.018867	106.0
46.469395	11.0
47.075199	20.0
50.029682	21.0
51.035614	90.0
53.038616	226.0
55.243481	92.0
56.965706	107.0
57.033295	87.0
61.028126	89.0
61.336479	11.0
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69.032898	340.0
73.029381	226.0
77.038841	116.0
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85.027313	130.0
87.103584	11.0
89.037971	228.0
89.907928	38.0
93.07766	11.0
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99.044998	121.0
103.002373	11.0
105.03508	112.0
109.028847	156.0
109.037048	95.0
112.268524	11.0
112.548279	11.0
119.937103	11.0
123.044418	4405.0
123.060135	24.0
123.098465	11.0
123.775505	11.0
131.111649	79.0
132.930679	89.0
133.028671	2186.812988
134.363266	29.0
134.525345	41.0
135.0448	299.0
135.419434	11.0
151.038834	538.0
178.842255	28.0
179.034027	7776.032227
179.048264	100.0
179.296219	53.0
179.679184	34.0
188.442566	11.0
210.191177	11.0
221.300461	11.0
242.641983	20.0
264.393372	11.0
319.955719	11.0
348.888885	11.0
416.682922	11.0
428.135529	11.0
429.137054	11.0
436.941772	11.0
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456.539825	11.0
460.683594	11.0
465.998138	11.0
467.260254	11.0
485.814819	11.0
530.209839	11.0
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550.051331	11.0
550.83252	11.0
609.666382	11.0
683.634888	20.0
691.294434	11.0
724.488403	11.0
732.525879	11.0
761.179321	11.0
781.365356	11.0
820.243347	11.0
836.171448	11.0
840.919617	11.0
870.246887	11.0
921.596313	11.0
937.416992	11.0
951.666138	20.0
1021.911377	11.0
1061.28479	11.0
1066.202393	11.0
1144.048706	11.0
1180.954346	11.0
1189.979614	20.0
1254.519531	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222335
PEPMASS=421.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IN-1130 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(Cc3cc(C(N)=O)ccc3)[nH]2)ccc1
INCHI=InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)
INCHIAUX=RYKSGWSKILPDDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222335
SCANS=10852
65.039276	316.068207
77.038712	236.174423
79.054008	431.095703
92.049408	1023.45874
94.064171	287.184326
104.377769	10.958019
106.065544	1187.393188
117.058388	101.90081
119.060646	265.799164
129.054337	58.092945
131.059113	88.712814
132.067307	182.082031
134.060852	754.968811
143.060562	230.688675
145.075989	62.245525
155.060135	63.933876
156.055939	141.289444
156.063278	51.162212
169.066208	86.211609
178.296158	24.159599
180.080231	116.137123
194.097397	154.864441
205.078812	46.020504
206.075394	23.753897
206.084869	198.81337
220.10582	28.596846
221.109177	449.687561
234.105453	95.340958
246.104477	160.857986
259.095154	103.016991
260.107666	131.030441
261.119019	56.196239
283.840851	18.971756
284.105225	107.205116
375.146301	121.872063
376.156006	20888.056641
376.172119	279.521088
376.204315	15.695223
376.449005	27.576517
377.668915	17.281111
377.910095	19.290701
378.499603	21.506571
378.757294	35.181236
379.649353	23.099653
403.162598	138.400696
404.150635	9746.911133
406.14032	69.212433
406.915833	20.5208
407.574188	15.600707
421.177124	13127.944336
421.352539	36.278961
422.161987	769.571899
422.200806	45.25909
423.468628	17.515446
423.643158	12.113134
672.152344	36.381477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222337
PEPMASS=376.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8445131 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC(C)C(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H22FN3O4/c1-9-6-22(8-14(9)21)16-13(20)5-11-15(18(16)27-2)23(10-3-4-10)7-12(17(11)24)19(25)26/h5,7,9-10,14H,3-4,6,8,21H2,1-2H3,(H,25,26)
INCHIAUX=JDWLROHWYAZRBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222337
SCANS=10854
42.808365	41.990025
55.05452	400.904541
56.049423	168.948669
67.054855	119.40229
70.065407	89.895866
80.049667	122.591957
82.064713	126.588402
84.08149	273.644318
96.080482	66.252396
133.031433	85.845154
135.048828	152.866821
138.033646	46.881775
147.048172	110.699135
149.065674	49.572498
150.03331	60.968197
150.056885	44.261345
160.0439	123.191582
160.05545	140.769592
162.037445	33.71294
163.043289	89.386795
163.066086	68.01857
165.060013	99.962357
168.062622	76.51413
171.050507	66.247017
174.058243	44.822762
174.073013	51.448753
176.050888	50.394901
177.058868	101.683922
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179.037018	156.187927
184.736984	26.609203
186.061661	120.807884
187.027115	46.221363
188.036377	77.195526
188.052307	149.94577
190.053619	93.476585
191.060501	254.579071
192.043335	161.355148
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230.084717	1307.611816
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243.091339	315.066895
243.133286	151.477386
243.780457	43.965778
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244.101151	4252.1875
244.114548	69.902451
245.063309	32.103336
246.078995	510.253723
246.08551	24.964045
247.052307	251.874466
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251.118256	536.285522
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253.108551	74.323067
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256.063629	31.20372
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258.079956	1239.883301
258.090454	92.954834
258.105499	35.249516
259.088348	1520.952515
260.059814	56.282391
261.097931	63.440586
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265.099426	115.617569
267.093384	109.061562
269.107391	181.284027
271.086609	382.482361
271.124115	4356.358398
272.165649	84.719734
273.069183	37.000206
273.103333	151.065018
273.113831	45.346634
274.073761	57.43047
275.081451	135.475784
277.062988	48.621204
281.109467	90.609245
282.116638	296.984406
283.100159	74.81485
283.124146	2820.983887
285.102875	3002.447266
286.095001	57.987442
286.102234	93.385139
287.083038	676.867493
290.13208	136.615051
298.10733	74.567833
298.111572	89.700134
299.082764	116.921234
299.107605	53.82172
299.118927	1340.970825
300.117493	182.550964
300.126984	3408.947021
301.132935	250.505905
301.160706	195.6035
303.147919	33.405094
305.091187	491.954102
315.135803	43.395035
315.15033	6385.510254
316.107941	237.833191
316.825348	31.387785
326.109406	41.674992
332.179871	86.683594
343.135162	57.103386
358.156525	1213.134521
359.139984	1280.305054
376.158966	46.429409
376.17041	151.761414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222339
PEPMASS=402.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evogliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)
INCHIAUX=LCDDAGSJHKEABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222339
SCANS=10856
43.018539	359.941223
44.050213	585.500854
44.056194	54.032673
51.991463	15.181607
54.033791	106.977715
56.049622	166.307907
56.055424	54.556099
57.069668	398.449341
58.065006	66.640999
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68.05088	42.835224
70.029091	169.023438
70.066498	360.817169
71.060333	2470.375977
72.044662	95.620621
83.060837	70.063515
84.043922	45.479656
85.076157	7968.714844
85.083832	125.020302
86.060448	1797.768433
86.072311	35.112103
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99.059052	78.197746
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101.071335	233.672104
103.086548	3368.3396
103.097626	57.461277
104.082291	34.457016
112.074974	51.276432
113.047928	28.973204
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113.070839	22107.927734
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113.089661	75.60466
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113.655067	19.454163
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114.069374	66.168938
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127.085617	159.101776
129.067703	92.974655
131.081818	2911.892334
134.038528	265.884674
138.077789	13.851892
143.08287	164.99617
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145.097	30.534588
151.036148	176.761612
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153.038559	88.948189
154.046249	2657.48999
155.042267	27.393761
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155.093048	45.707039
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156.040771	11.176824
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157.057266	96.044128
171.042755	326.706787
173.091904	172.460953
174.007446	50.018192
174.017624	21.209049
174.033646	12.8727
174.052399	12182.003906
174.064529	118.912125
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199.035889	135.966766
216.063187	179.210587
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234.074127	202.111664
299.103119	28.213331
311.098938	138.835434
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316.126923	245.957504
328.127777	115.147064
329.110413	315.540771
346.126892	44.846794
346.137909	157.657501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222340
PEPMASS=342.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-816336 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
INCHI=InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2
INCHIAUX=OAAZMUGLOXGVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222340
SCANS=10857
43.017838	45.300468
45.968193	30.452635
49.745087	21.765566
51.022537	45.402622
55.053986	129.947067
65.038353	61.220013
65.045387	42.364025
67.05455	1077.358643
74.059959	112.526871
77.03923	362.315643
77.054955	35.691067
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83.049072	45.521687
91.054062	6862.684082
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91.772095	11.443704
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95.048462	80.565788
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100.035126	48.340565
103.054054	138.467468
105.032974	179.432968
105.045601	56.767593
105.069809	1499.760498
115.054703	252.473495
117.069855	2303.064941
118.079597	67.771538
121.100891	306.367981
123.082047	31.399223
128.060654	172.020035
129.070267	898.574768
131.085663	4648.821777
131.102203	11.809851
141.070007	673.442749
143.085403	1598.002319
143.095535	73.699562
149.094147	108.178604
152.063843	117.054405
154.074615	52.378521
155.057144	61.733063
155.085526	3227.988281
155.10318	84.401352
157.099884	68.781075
165.068863	72.68541
166.079575	46.63567
167.074524	47.912903
167.085495	4270.325195
167.094666	62.311447
167.101334	23.741465
169.100876	80.822456
181.100174	420.191895
199.147446	137.968628
209.119003	37.092808
209.132538	7846.320801
209.147827	98.060875
210.52832	12.968927
222.243927	17.779112
227.078552	27.472582
227.129303	46.973442
227.143204	8670.09082
227.159653	38.264126
227.271149	16.37685
227.311707	17.841827
227.996429	13.158235
264.157501	39.233479
342.206512	1943.265381
342.217377	64.369995
342.225555	137.991455
343.207001	123.368111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222341
PEPMASS=520.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222341
SCANS=10858
41.039425	249.219391
43.054356	266.394318
134.070312	64.542343
136.06279	221.083359
159.067078	74.795525
176.092758	2044.654663
206.103348	2047.315186
210.544724	45.58466
240.065369	212.426819
252.061905	70.667152
270.075195	7470.031738
282.07605	137.121536
288.085876	3062.517334
288.099304	90.275925
292.70636	64.088493
300.085266	1102.2771
312.115662	46.300224
313.126495	85.727287
330.129639	190.905548
344.077271	296.716553
404.131592	81.558525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222342
PEPMASS=542.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222342
SCANS=10859
22.723465	10.436377
176.094727	300.109985
206.104218	219.743378
292.057098	2556.970459
310.065613	527.447937
621.042725	10.436377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222343
PEPMASS=422.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222343
SCANS=10860
38.965614	11.313378
52.998707	20.666876
80.947083	14.642638
82.039246	35.123837
112.04998	22.085007
173.974884	11.071073
195.098862	21.253441
198.054825	19.922169
237.069412	10.837442
278.111633	18.189875
279.054626	12.009808
279.117767	14.910903
291.113007	40.429733
291.11969	208.017944
291.129364	34.937466
304.111389	18.999163
304.116425	48.884716
304.127502	18.256071
304.135925	53.733665
305.09903	891.534851
306.096344	33.728142
306.109802	19.237186
320.150787	14.714075
321.076813	810.013306
321.088715	32.615559
322.070526	32.438351
337.108368	304.431213
337.115845	17.630264
338.118866	10.839593
344.140411	37.717758
344.147766	153.470383
345.097229	12.222378
360.123779	242.958954
360.131866	59.32959
361.106018	143.57428
361.109833	74.270119
376.118622	18.876507
378.130371	54.063019
378.135437	307.855408
378.141907	26.300629
378.151489	21.555332
379.126251	26.07789
422.123383	278.061737
423.109039	20.74678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222344
PEPMASS=400.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEFERITAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOCCOc1cccc(C2=NC(C)(C(=O)O)CS2)c1O
INCHI=InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)
INCHIAUX=AWHIMFSHNAAMBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222344
SCANS=10861
22.846415	11.0
25.536739	11.0
28.303198	11.0
34.598297	12.0
43.018414	190.0
44.979416	252.0
45.034206	46.0
48.67041	11.0
59.049095	1453.947632
59.516186	20.0
59.626499	11.0
60.05051	88.0
65.039055	64.0
73.010773	2531.0
73.016434	93.0
73.614876	28.0
73.659355	11.0
75.005318	71.0
75.292595	30.0
79.053474	106.0
86.635155	11.0
92.194855	21.0
101.005928	205.0
103.075714	109.0
106.028961	80.0
106.064545	47.0
107.038902	11.0
112.501625	11.0
115.053055	94.0
116.049583	640.831787
118.028625	172.0
132.048477	120.0
134.061218	108.0
136.038452	180.0
145.034225	176.0
149.305084	87.0
150.054474	79.0
152.389511	85.0
161.045731	109.0
162.055756	2218.959473
162.568069	28.0
163.039001	92.0
163.062469	107.0
164.013092	11.0
165.056656	77.0
178.032715	316.28125
178.051285	87.0
180.064651	93.0
187.067383	102.0
193.302994	20.0
206.083176	91.0
208.042618	12.0
209.083725	100.0
209.883896	45.0
222.535828	11.0
224.037842	86.0
233.808792	22.0
234.059631	1858.802734
235.054459	116.0
235.79187	31.0
250.105026	175.0
252.032745	98.0
252.067657	172.0
274.998871	11.0
278.086029	91.0
279.946075	26.0
280.064148	1896.266235
282.057587	42.0
283.123291	198.0
283.140076	105.0
283.317169	39.0
290.109222	14.0
296.09729	77.0
298.075928	267.0
324.091888	116.0
325.726624	45.0
341.75592	82.0
343.107361	95.0
344.006897	11.0
348.888855	11.0
354.137115	570.0
354.14801	86.0
355.372711	11.0
355.473389	43.0
359.994598	11.0
365.606689	11.0
373.88147	11.0
400.141876	2236.596924
403.313782	28.0
403.951172	27.0
405.233795	11.0
452.160889	11.0
505.60611	11.0
519.974426	11.0
533.614807	11.0
538.064819	11.0
610.907959	11.0
611.622437	11.0
629.415344	11.0
631.197632	11.0
651.53009	11.0
664.875305	11.0
689.775635	11.0
754.572632	11.0
785.356812	11.0
840.901367	11.0
1017.858582	11.0
1083.276001	11.0
1162.460449	11.0
1251.761841	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222345
PEPMASS=632.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elagolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)
INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222345
SCANS=10862
86.05957	112.389389
91.053894	352.355927
103.053696	255.368164
104.072594	60.973728
109.04258	98.972832
115.05481	151.297791
119.073479	85.007385
120.07991	59.07893
127.036491	102.275467
128.049423	1145.748779
128.06044	29.131676
144.081299	107.846298
145.050415	77.377884
146.059647	790.677551
151.052872	75.914375
163.053986	59.164299
165.070648	86.690399
176.051849	121.406349
177.032074	8157.23877
177.051422	38.981354
177.060104	19.823952
178.066254	1187.89917
180.083435	69.05835
183.062332	95.514297
187.067383	56.908699
218.060837	132.152435
219.056122	62.416557
234.054413	180.678268
250.085495	20.12434
251.073303	118.524513
310.122223	27.024626
344.0896	25.387634
352.125885	112.671127
364.094177	145.870575
384.105713	126.168282
385.106018	51.305626
486.150665	69.354279
489.14328	126.096031
492.063873	12.399306
510.157257	38.472904
529.039978	61.143925
529.114136	25.593338
529.154541	33637.832031
529.176941	75.26001
529.182922	321.470825
529.212463	23.388266
529.22522	11.619198
529.244568	35.438473
529.543701	12.402976
530.121155	52.408379
530.136047	201.993027
530.212463	25.393856
530.409729	30.199175
530.804138	11.161225
530.846863	29.745716
530.881226	10.709047
531.031128	14.583411
531.060486	17.267357
531.12915	64.784203
531.480713	10.684492
531.889221	13.228222
531.9245	21.816935
532.341187	20.334517
533.005432	28.375988
533.034485	15.783511
534.593811	10.247279
632.212646	15.80003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222346
PEPMASS=654.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elagolix [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2c(C)n(Cc3c(C(F)(F)F)cccc3F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F
INCHI=InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)
INCHIAUX=HEAUOKZIVMZVQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222346
SCANS=10863
103.054359	35.536907
165.053833	22.011244
169.081787	13.588556
177.029617	81.202087
178.061752	18.039694
529.142334	58.22562
529.156189	477.891937
568.161743	213.738663
568.176941	73.426598
636.17627	49.89394
636.191223	110.482315
637.167297	16.550621
654.200317	827.722168
655.184692	34.285652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222347
PEPMASS=462.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Canagliflozin [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(-c3ccc(F)cc3)s2)cc(C2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3
INCHIAUX=XTNGUQKDFGDXSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222347
SCANS=10864
91.056168	92.753853
103.039894	39.613869
105.068939	39.215397
116.062653	37.585365
117.06987	98.343262
119.086502	225.286804
131.084641	62.167637
133.099838	55.608887
145.066498	23.325041
147.080017	253.884354
159.080154	35.106178
185.094177	30.406042
191.030197	60.260704
191.034393	387.820709
192.541794	10.569938
249.10408	15.889418
249.111465	77.177757
267.125	141.184326
295.100861	36.900238
307.227844	14.567829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222349
PEPMASS=481.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lobeglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Oc2ncnc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)c2)cc1
INCHI=InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)
INCHIAUX=CHHXEZSCHQVSRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222349
SCANS=10866
39.022789	44.32373
57.045189	553.433533
58.065197	345.140137
68.013458	147.624466
70.052765	273.324646
77.037804	111.340981
78.046722	120.852142
79.051308	57.235733
80.049423	117.170341
81.044907	183.276276
81.057617	120.826736
82.028305	220.111633
82.065674	74.963486
83.06002	84.908203
84.045006	180.051926
91.053123	46.126404
93.03418	155.777359
94.027328	56.69281
94.039558	48.293266
95.047714	2123.720947
95.05928	89.18174
96.055023	75.029228
96.068665	92.908463
97.038452	237.709152
97.076065	599.776184
97.082542	64.882927
98.060837	138.492493
98.083542	766.716919
99.067604	58.131744
99.09108	47.564133
107.04818	191.35878
107.060516	594.019958
108.042999	178.498428
108.056671	3038.908203
108.068214	687.254761
108.073708	57.382847
109.040833	60.913143
109.075989	744.643616
110.072121	57.313232
111.04248	150.12442
111.054321	49.072403
119.062157	52.567772
121.06501	130.642792
122.036041	181.03537
123.042747	878.257568
123.05471	58.925861
123.067772	538.750671
123.078888	296.900085
124.050407	3642.673096
124.056602	61.682148
124.086929	2918.763184
125.058105	525.578735
125.070717	3977.103027
126.070686	169.340012
132.044434	79.682762
133.064713	257.188507
134.058853	340.972992
135.044098	5867.46875
135.051376	84.91626
135.079147	655.443359
136.076187	253.276733
137.058655	66.712471
138.066467	390.955536
145.062271	44.162121
147.067413	181.871994
147.082352	42.012421
148.07547	257.076477
150.066574	54.729271
150.077942	64.476501
151.072388	137.40567
151.080811	59.928844
151.086899	176.530777
152.070618	67.73027
152.081696	15329.412109
152.092804	48.788422
152.098282	59.437733
152.104218	45.500584
153.074677	69.284111
168.059616	49.09145
174.078934	51.104424
175.086456	42.708637
177.067444	52.60186
188.083679	44.419334
188.095444	115.153481
189.100967	41.400787
201.06485	58.193371
201.102875	42.130367
202.072693	623.774475
202.082336	71.818253
202.098236	112.61824
203.105255	176.350922
204.12587	97.289841
216.08902	101.755203
216.112717	137.980042
228.111588	77.435883
230.092911	1427.233154
230.125259	65.510925
230.130234	60.811352
231.100296	1807.386719
231.120117	57.528866
231.136398	791.613892
232.100662	85.319008
241.098251	44.835594
243.100021	226.704742
244.108688	998.775757
258.124207	7081.010254
258.133545	78.029594
258.143829	49.792156
259.141571	42.360237
334.156647	43.640034
348.101318	62.041248
348.108582	43.080196
364.164307	95.936424
364.174866	43.257805
365.172546	525.328369
366.171875	56.581978
410.153442	474.821198
481.002594	52.160488
481.069702	43.532093
481.093231	47.571865
481.113647	87.260109
481.132385	87.171524
481.154175	44967.558594
481.181427	498.188263
482.176788	71.470619
483.154205	1052.563843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222352
PEPMASS=390.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ostarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)
INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222352
SCANS=10869
84.088585	37.473583
120.044777	130.816101
716.4953	10.63254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222353
PEPMASS=407.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ostarine [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(COc1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)
INCHIAUX=JNGVJMBLXIUVRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222353
SCANS=10870
62.170811	10.527364
120.044579	110.532372
167.041931	77.129364
187.04834	203.472641
371.104858	91.074638
501.208252	10.527364
761.300659	10.472636
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222354
PEPMASS=431.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEVAZEPIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222354
SCANS=10871
90.902489	10.345487
178.361588	10.345487
243.083313	91.071144
283.449371	10.345487
288.111237	420.642059
448.920502	13.454869
467.681305	10.654513
568.398438	10.345487
704.838928	10.654513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222355
PEPMASS=409.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEVAZEPIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)
INCHIAUX=NFHRQQKPEBFUJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222355
SCANS=10872
77.038361	765.492737
89.038651	6116.330078
91.054733	518.486633
92.047005	77.932068
104.049538	1632.492188
116.040688	113.126945
116.049232	10701.389648
118.064819	1950.606079
130.039444	161.495544
130.065018	221.780075
131.707077	49.733852
143.059982	2823.179443
144.018143	125.928734
144.044205	33621.398438
144.873383	64.597443
144.965347	16.746103
144.979797	30.845211
145.055908	239.755722
146.059982	4961.23291
146.070999	170.619156
180.083374	146.505005
193.083908	99.767815
205.077545	513.034485
208.099579	139.839081
209.104004	192.229401
221.086258	235.217148
221.10791	87820.15625
221.125549	1152.283936
221.538834	86.904228
221.549377	104.551224
222.065979	33.92873
222.090759	611.997192
222.562653	50.733852
223.054565	11.281737
237.103546	1116.3479
246.09642	77.486076
246.108749	119.730515
247.098648	81.359131
248.117569	2473.556396
249.091675	97.281738
249.102127	16543.394531
261.102173	269.755554
266.128906	1066.384155
288.114319	73.154785
350.957184	10.640868
391.156219	526.530701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222356
PEPMASS=489.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLICETANILE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Cc2ccc(S(=O)(=O)Nc3ncc(CC(C)C)cn3)cc2)cc(Cl)cc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-15(2)10-17-13-25-23(26-14-17)28-33(30,31)19-7-4-16(5-8-19)11-22(29)27-20-12-18(24)6-9-21(20)32-3/h4-9,12-15H,10-11H2,1-3H3,(H,27,29)(H,25,26,28)
INCHIAUX=LXOXCADHKCVBOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222356
SCANS=10873
23.205454	28.002289
35.732635	42.285271
39.023502	73.139328
54.033791	122.079407
77.038918	425.871674
79.053986	286.315216
81.044304	1229.035156
83.05909	80.815567
89.038284	1291.208008
90.05645	58.82056
91.054016	4049.510742
91.065384	167.194473
92.049774	112.167114
93.056221	396.09256
94.067039	134.359634
95.048904	196.004471
98.006371	103.465668
105.032928	105.280342
106.03878	60.263103
106.065674	213.300461
107.048576	385.065735
107.085381	82.100525
108.036674	91.173157
108.055283	20046.378906
108.067696	163.02002
109.00959	78.642731
109.051323	165.764572
109.063034	293.965363
109.082253	64.626816
110.022987	117.240128
110.998291	78.206207
112.009834	51.271835
117.033356	1630.510132
119.086502	19.968315
122.060158	351.45929
122.069023	108.458961
123.025986	71.981789
124.048294	136.223221
125.003426	60.345444
125.01593	329.419342
126.010406	94.38623
133.028549	1404.659668
133.048401	73.909164
135.043976	64.574883
135.093292	110.7145
137.00769	73.04837
139.022217	160.916214
141.008514	265.701263
142.005127	2581.687744
143.027771	82.134438
144.003082	334.793671
145.371826	35.671375
150.102112	117.172699
151.110962	317.256195
151.117813	58.122898
152.060776	129.760544
152.11824	1277.997803
152.128723	72.282127
153.101135	305.49942
154.002502	141.395584
155.021835	27.255981
155.213638	50.135632
157.028915	4329.505859
159.025681	434.338013
167.071411	111.157143
168.991531	83.617638
178.065598	210.59166
178.098236	80.467155
180.081696	497.038361
180.996567	884.262817
181.065857	129.500061
182.072388	47.374046
182.096527	80.870689
183.008179	44.267166
184.01619	83.446381
187.030869	92.087654
195.066635	264.761902
195.071838	64.49353
195.079041	204.519928
196.074783	770.866333
197.09462	2539.637451
197.114594	37.573879
198.071487	165.196579
202.042053	59.141838
204.032318	71.664177
206.060776	55.251968
207.066742	81.576035
210.090454	1695.986816
210.108414	114.352661
211.099014	2331.776611
214.042191	1742.908325
214.063828	862.937683
216.039185	328.561859
217.028	110.033493
219.058212	165.219254
224.071045	169.480011
229.042679	54.615925
231.043488	355.130066
232.072479	158.432999
238.133804	3679.97583
239.094086	231.755478
239.934433	25.034245
240.117432	55.345699
240.13002	187.400406
240.149948	26341.289062
240.166031	140.600433
240.601135	23.758804
240.610672	25.25144
241.995544	19.275398
242.037659	175.506607
246.067749	2344.92334
247.067352	104.114159
248.066177	401.98349
254.130585	86.215591
259.040894	109.160126
266.12854	728.09729
268.142883	211.298782
274.063019	2939.712158
274.102509	48.282772
276.059296	492.081543
284.137482	188.887924
286.095673	61.014591
287.112305	146.997986
304.109558	200.434616
305.111267	174.351334
305.11911	1088.107544
332.106293	10584.330078
332.119446	150.050888
332.127441	126.192177
471.123566	351.012726
473.130249	21.655458
489.098663	49.89492
489.136322	7157.617676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222357
PEPMASS=402.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrahydrofluoroene 52 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)n1nnc2c1ccc1c2CC2(CCOc3ccccc3)CCC(=O)C=C12
INCHI=InChI=1S/C25H27N3O2/c1-24(2,3)28-22-10-9-19-20(23(22)26-27-28)16-25(12-11-17(29)15-21(19)25)13-14-30-18-7-5-4-6-8-18/h4-10,15H,11-14,16H2,1-3H3
INCHIAUX=LYLIIGQPIKTONH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222357
SCANS=10874
45.09166	44.823624
55.017693	398.163177
55.409946	20.093803
57.069862	347.465332
67.054436	147.035675
77.039223	297.157623
83.048996	345.725983
88.93293	65.515923
91.05513	184.037521
95.050026	282.5047
107.048698	367.675385
115.054451	332.407196
116.047615	266.27771
128.060623	263.767456
129.069107	489.280304
133.066711	151.859299
140.050186	160.951248
141.069839	595.212708
141.088547	76.542213
143.088593	215.053513
145.062759	68.701675
152.062988	114.056282
153.071426	469.068939
154.06546	629.729675
155.048462	44.671688
155.059235	35.72044
155.085175	283.973724
156.081192	558.501038
158.09787	89.236359
165.06694	126.26265
167.075684	253.555298
168.082138	1157.622803
169.067505	335.270508
179.084305	323.892975
183.067673	104.129478
191.072021	147.793625
196.074768	563.253906
196.112289	375.0
198.090866	3456.776367
199.099548	181.971588
206.092545	143.764725
206.098663	242.559753
210.105911	208.992477
224.08255	265.861145
224.106705	1225.538208
252.113922	573.726624
290.11792	535.514099
318.148071	229.998154
346.155029	1386.971558
947.851929	10.50469
1041.748291	10.49531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222358
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL386319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)c(C1CCCCC1)c1-c3c(cc(OCc4ccccc4)cc3)OCCn12
INCHI=InChI=1S/C30H29NO4/c32-30(33)22-11-13-24-26(17-22)31-15-16-34-27-18-23(35-19-20-7-3-1-4-8-20)12-14-25(27)29(31)28(24)21-9-5-2-6-10-21/h1,3-4,7-8,11-14,17-18,21H,2,5-6,9-10,15-16,19H2,(H,32,33)
INCHIAUX=ZGTZSYZCOFTVJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222358
SCANS=10875
35.301636	10.624508
45.034023	361.101959
55.053024	495.242493
83.086197	240.264313
87.215027	10.624508
89.05954	369.998657
91.053665	2949.843994
295.082886	466.696747
358.149384	92.960617
386.139923	4155.530273
1119.931641	16.869585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222359
PEPMASS=524.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avasimibe [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
INCHI=InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
INCHIAUX=PTQXTEKSNBVPQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222359
SCANS=10876
23.76227	11.0
24.121925	20.0
29.679842	20.0
30.659811	11.0
41.431927	11.0
43.024017	117.0
45.034203	235.0
57.034477	57.0
60.27832	11.0
64.082489	11.0
67.051865	101.0
69.045746	101.0
69.070549	100.0
70.681427	11.0
71.08606	62.0
81.05027	20.0
83.084854	105.0
84.433128	11.0
84.587616	128.0
89.0588	248.0
91.053795	73.0
92.672012	11.0
93.070084	123.0
105.070496	127.0
107.045395	109.0
115.76339	11.0
117.262039	11.0
119.085472	159.0
121.100937	143.0
123.115891	105.0
133.093704	98.0
136.019577	11.0
149.132401	58.0
151.593689	11.0
161.133438	141.0
161.296951	11.0
163.36203	11.0
179.106995	91.0
180.482193	11.0
183.13356	11.0
200.118073	1139.0
200.193787	11.0
202.815659	20.0
205.211533	114.0
217.364853	11.0
218.849335	11.0
253.355972	11.0
256.485504	11.0
256.505615	11.0
284.200836	92.0
292.135101	11.0
304.986938	11.0
312.915283	11.0
359.160675	11.0
366.171478	20.0
376.388062	11.0
385.486053	11.0
418.030518	11.0
418.274597	65.0
426.525146	11.0
460.326538	90.0
486.022552	11.0
500.772339	11.0
524.284546	103.0
547.358276	11.0
548.049316	11.0
550.125	11.0
563.585815	11.0
598.533569	11.0
601.087646	12.0
606.954834	11.0
653.728821	11.0
674.891418	11.0
676.622559	11.0
680.89447	11.0
707.443298	11.0
740.197327	11.0
750.31604	20.0
795.105286	11.0
807.19696	11.0
817.205383	11.0
826.914124	11.0
828.034546	11.0
831.617859	11.0
843.307861	11.0
851.170959	11.0
878.51355	11.0
885.248535	11.0
887.492981	11.0
895.258179	11.0
911.610718	11.0
920.471375	11.0
933.458801	11.0
935.821167	11.0
954.847168	12.0
970.30365	11.0
970.753784	11.0
983.971741	11.0
1021.369141	11.0
1056.827759	11.0
1123.127441	11.0
1158.629395	11.0
1169.840454	11.0
1176.123169	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222360
PEPMASS=394.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS-27023A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1
INCHI=InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)
INCHIAUX=BSIZUMJRKYHEBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222360
SCANS=10877
39.022404	278.506195
39.024387	237.21463
50.016335	108.310417
51.023243	871.349976
53.038597	73.910423
55.054504	1191.052368
56.012505	78.145836
56.049648	398.514587
57.068867	100.23333
60.044411	100.039581
63.02327	178.810394
64.031097	550.210327
65.001625	73.191681
65.038841	12059.303711
72.080719	859.2229
74.059837	1619.077026
77.029716	145.989594
77.038673	47160.652344
77.0494	698.152039
77.293915	103.458321
77.621628	11.0
77.927101	33.835415
78.033852	130.900009
79.054405	5953.713867
82.065819	115.445839
83.048325	102.504173
85.03978	226.301773
91.87989	97.077087
91.993561	97.4375
92.016319	120.156242
92.025665	16408.388672
92.034569	201.567795
92.049713	110001.078125
92.060951	2929.605957
92.139687	52.522923
92.149612	67.506241
92.18132	29.554163
92.327644	233.081238
92.333641	240.829147
92.60096	34.320831
92.636459	32.416672
92.671227	25.806248
92.697754	14.941667
92.744591	26.533337
92.778603	29.989586
93.046356	318.429749
93.069641	179.639587
93.409744	29.524996
93.488693	11.970834
93.70298	41.28125
94.040802	43.44791
94.06517	7734.855469
94.078018	130.362488
95.048935	4219.67627
101.768326	18.233332
105.04023	175.355438
105.04493	1435.546631
107.048897	34817.152344
107.060547	6941.754883
108.044411	635.007935
108.189117	45.912502
109.076096	1429.697388
110.059906	3360.611084
116.070694	166.035431
117.045265	92.116669
119.060478	7727.481934
123.043953	25912.224609
123.056541	324.676025
123.759834	22.291664
123.990479	16.689583
124.063011	107.708336
124.251244	50.358337
125.046875	193.531265
125.059647	5779.07666
125.070953	4418.895508
133.074921	197.81044
134.055771	122.689583
134.096832	264.783295
135.024887	102.943741
135.054871	18831.183594
135.077606	36.854168
135.103363	69.156242
135.747681	28.893747
135.862091	21.193752
143.072083	105.504173
146.096268	293.731232
147.054871	923.548401
147.091461	571.213501
151.048874	70.5625
155.015976	504.335449
155.071991	101.747917
156.019943	120.068748
161.107315	1256.253662
162.065994	216.704147
163.122986	14851.839844
167.074631	92.806252
171.000351	101.533333
171.011292	41140.613281
173.007233	974.121094
181.078964	136.679169
184.078125	111.745842
198.090118	230.927109
199.09964	938.924561
206.128479	396.787537
242.084473	2334.768311
246.057007	117.756256
262.051147	119.387505
269.16568	252.51857
279.080414	3621.906982
279.096558	84.660416
280.066376	224.525299
333.127258	5431.757324
333.14212	123.777084
394.144012	812.208984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222361
PEPMASS=347.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenatoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2n1
INCHI=InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)
INCHIAUX=ZBFDAUIVDSSISP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222361
SCANS=10878
42.034588	94.73732
67.053497	202.20546
79.054596	262.036407
80.012863	711.294006
91.054199	153.55397
93.07074	163.002609
106.065086	1096.806274
108.080673	2326.034424
120.080627	2740.263672
121.039581	192.622894
121.088661	8196.481445
134.096176	146.25618
135.041611	169.741211
136.020584	67.613785
136.075912	23059.279297
136.089355	259.097992
150.065811	1058.686646
150.091309	6247.168945
150.103638	62.297787
151.099335	7727.27002
152.352676	16.927179
153.010498	280.495453
165.025314	471.839996
166.085663	205.508469
168.101837	1356.075928
180.022507	744.062866
180.048111	3721.49707
198.057861	3697.904297
346.231781	954.072754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222362
PEPMASS=458.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZIMILIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
INCHI=InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3
INCHIAUX=MREBEPTUUMTTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222362
SCANS=10879
42.03434	139.899063
44.050919	321.772491
55.029053	147.437241
55.054279	974.755493
55.058781	57.268478
56.01416	240.313416
56.049572	942.419006
58.024075	68.749344
58.065239	4412.743164
70.065048	4451.778809
72.081078	592.144348
73.039658	237.459732
82.065041	130.130112
84.080994	634.344788
85.039368	896.988464
85.0755	223.560425
86.096169	266.270233
93.045151	69.84153
94.063644	95.59687
96.067078	172.095688
96.081467	382.947266
97.039734	54.819004
97.076431	560.056641
98.034019	358.254333
98.047997	85.70768
98.060265	1170.445923
98.083778	3850.959717
98.096016	2599.628174
99.01976	472.983063
99.099564	223.637222
101.034561	4616.337402
101.047928	12.039874
101.106842	2262.962646
108.07988	88.478249
110.096008	126.816612
110.999054	102.831635
111.019821	73.095299
111.091789	722.203247
111.106514	237.232452
113.033966	1257.128296
113.107124	3395.765381
115.049911	44.716747
121.040031	631.804016
125.10672	111.592567
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127.122253	72.452705
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155.05954	47.003136
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155.154587	1866.079102
163.028854	81.420723
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178.015823	58.05653
180.077545	196.498505
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184.108749	1034.253662
190.03978	40.286922
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196.108276	686.320312
198.123093	556.140625
198.161148	1330.367188
204.02153	1601.891113
206.018509	268.015564
209.093094	65.851578
210.123764	569.067505
216.021576	262.105499
218.033615	142.836472
233.047363	613.011475
233.078018	71.438309
234.123535	72.135071
235.044922	175.766937
236.126633	122.463638
238.143219	455.632843
245.047119	231.10527
251.149429	421.048767
253.165665	4610.640625
255.1819	1793.740356
259.027039	337.493042
261.022888	41.535435
267.166687	731.187561
267.185699	30.090288
288.026367	75.28466
288.053833	3003.666748
290.050751	447.573944
304.049957	744.335999
306.041504	180.031982
316.047943	675.901489
316.058105	65.75898
357.855438	49.524021
358.095428	3594.940918
401.134399	33.861721
401.138184	1087.459106
415.155334	73.372795
443.168945	38.386524
456.173859	128.19162
458.19516	18475.037109
458.225342	144.14624
459.545013	14.581912
460.238861	23.238668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222363
PEPMASS=402.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zamicastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc2c(OCC(n3c(CCNCc4ccccc4)c[nH]c3=S)C2)c(F)c1
INCHI=InChI=1S/C21H21F2N3OS/c22-16-8-15-9-18(13-27-20(15)19(23)10-16)26-17(12-25-21(26)28)6-7-24-11-14-4-2-1-3-5-14/h1-5,8,10,12,18,24H,6-7,9,11,13H2,(H,25,28)
INCHIAUX=ZSSLCFLHEFXANG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222363
SCANS=10880
43.019859	89.682716
91.054039	5790.975098
91.061737	13.045078
91.067726	22.337513
120.080032	485.962463
141.049393	56.079754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222364
PEPMASS=366.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Timegadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1
INCHI=InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)
INCHIAUX=SQVNITZYWXMWOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222364
SCANS=10881
55.054348	675.892822
58.99432	104.488281
83.083862	158.409439
99.00042	513.181152
101.016014	416.243622
115.053909	280.073578
116.048805	404.301453
125.017479	96.837555
126.000435	48.96101
126.011971	4622.529297
126.025269	41.491768
127.009109	143.484833
140.048309	35.61467
141.044662	54.311153
142.066345	650.11554
143.06105	176.337677
159.091629	7441.671387
160.099091	278.148499
168.069489	69.091789
169.0755	754.308044
182.072571	39.369457
182.083923	92.41288
184.087067	41740.441406
184.095795	97.773308
184.102798	285.120972
184.207901	18.068596
184.224197	24.071249
184.870071	33.342621
185.01561	23.764486
185.116714	39.879078
195.076752	83.66304
199.044327	67.403267
206.076721	45.310005
208.083801	101.897682
209.080856	47.332211
209.085953	54.317764
213.045532	205.19902
226.056213	248.65065
240.059326	475.616547
242.076385	389.307159
266.164001	3853.750488
267.069763	12273.429688
268.086121	148.392853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222365
PEPMASS=553.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merestinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1
INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222365
SCANS=10882
43.773399	50.30719
53.037922	151.13652
78.034195	475.855682
92.049713	822.082642
93.03347	251.289261
95.028809	115.860184
104.054596	90.621819
106.028046	634.145813
109.045174	592.678284
122.040306	505.072083
127.053917	804.482056
131.059677	124.54908
133.044601	1543.073364
133.073914	71.714447
134.039429	168.618118
134.047455	455.900116
135.117188	173.98262
136.05574	2418.000977
138.034241	82.786476
145.064056	97.295197
146.039078	216.237503
146.052551	796.533264
146.066467	90.16642
147.060944	4652.275391
147.07814	363.296509
154.065567	1211.055664
155.059158	319.686737
157.047104	82.548988
158.041519	30.194756
159.048874	17.511086
159.060471	1397.623169
162.070892	270.469391
170.07222	100.898071
172.050919	237.589645
173.061829	349.913422
174.071182	5520.69043
174.086899	121.186066
175.056824	475.486755
182.060379	544.986572
184.055115	546.699585
185.059952	614.003174
185.070679	204.226425
185.081589	1829.86792
186.033905	71.471413
186.06665	887.952393
196.048035	173.228043
197.78511	13.682628
198.051514	745.211853
199.058578	143.2966
200.053146	89.401878
201.058762	555.254028
202.065872	9756.801758
213.077377	2926.247314
229.94313	56.380188
230.023056	34.550777
230.045868	506.36673
230.061234	360666.6875
230.079636	22880.173828
230.191727	290.652557
230.205795	59.879543
230.277557	24.874908
230.501556	515.275879
230.5112	941.358337
230.654724	39.458584
230.769241	50.038742
230.859253	29.372253
230.937683	29.317204
230.964035	18.197586
231.03157	33.409657
231.043259	62.570141
231.07634	136.658218
231.185654	30.949194
231.21553	24.496193
231.289215	16.949621
231.297806	63.365627
231.332214	29.614954
231.367599	27.439558
231.382645	36.117477
231.533356	14.121758
231.547256	12.41839
231.572388	24.437418
231.694794	49.909111
231.712357	20.734982
231.941925	65.720772
233.192474	14.925716
248.07164	10034.442383
324.125702	255.527039
350.10556	130.929016
405.527954	45.719917
535.168945	11469.62793
535.211731	22.903095
536.194702	126.487556
536.222717	106.761322
553.177979	138.138458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222366
PEPMASS=281.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL152586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222366
SCANS=10883
39.022621	34.653343
42.034813	74.35537
53.038654	161.166641
55.05439	6159.405273
55.061634	109.96032
55.067711	66.357384
56.049488	74.129326
57.057655	565.515259
57.06316	35.747753
72.08078	10999.082031
72.087746	71.191704
72.095131	19.71674
72.544411	11.598534
77.037941	146.683838
91.054405	674.55304
95.049232	433.205383
103.054459	51.760529
109.064751	49.792717
119.04908	542.561829
121.06427	28.078074
123.044075	734.286316
136.0755	916.196838
137.05983	53.975788
165.05455	420.65918
182.080765	42.085815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222367
PEPMASS=357.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niaprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1
INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222367
SCANS=10884
21.25215	92.148178
50.015446	106.705963
51.022682	302.037964
70.065842	1546.843384
77.996559	43.581818
78.033554	19930.591797
78.04229	173.941864
80.049599	290.05835
85.150452	11.167399
105.862358	56.61396
106.029015	128463.9375
106.04081	3337.955322
106.522148	11.182335
106.77874	20.759962
106.900909	21.770115
106.957184	54.370293
107.01136	31.433804
107.025909	316.9328
108.045242	199.051285
122.03981	1287.199707
123.055412	1558.699097
138.071045	480.239685
139.076523	107.417046
149.070953	17273.550781
149.085739	235.082932
177.10202	46929.339844
177.118591	302.197449
177.99614	57.441704
178.091736	259.042694
179.118301	193.537704
181.113708	522.216858
193.114487	735.447998
357.208038	1897.661011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222368
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenampromide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C(C)CN1CCCCC1
INCHI=InChI=1S/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3
INCHIAUX=DHTRHEVNFFZCNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222368
SCANS=10885
37.008434	114.341354
39.02322	204.717178
41.038864	410.014282
42.034008	255.138092
50.015224	61.072296
51.023254	392.276031
54.030388	69.427574
55.053722	325.047028
56.049603	1329.210327
57.019043	43.727993
57.033596	9357.551758
57.042561	116.665298
57.193588	27.538256
58.065331	281.20108
65.038383	127.999237
68.057487	78.719803
69.069275	242.423355
70.064865	244.994263
72.080978	199.928802
77.038597	6224.205566
78.046318	48.097488
79.054474	328.510315
84.080391	394.695038
84.74987	11.135674
91.055275	647.413086
92.048828	1380.668945
92.057358	86.996155
92.062309	270.702545
92.578712	45.311962
93.03167	140.888901
93.056885	2756.148438
93.06974	375.735474
94.065186	5295.5625
94.668686	20.989622
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96.080528	206.714935
98.096085	457.178619
104.04921	1310.9729
104.055489	63.256187
104.061119	101.156929
105.070534	391.709564
106.065269	4600.454102
106.07608	138.585617
107.085571	153.147079
115.053848	1700.952148
117.056549	713.397095
117.069794	2172.459229
119.073029	4094.633789
119.085526	49.801254
124.112976	98.97702
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132.080872	7875.102051
132.091217	206.061203
132.101776	45.570332
133.061783	17.46018
133.076263	38.507343
134.036697	55.005634
134.075775	94.119484
134.096191	67219.773438
134.105621	96.902374
134.110764	662.313599
134.118958	27.011044
134.229507	59.597954
134.288635	12.193712
134.315933	51.639355
134.441788	38.554123
134.633926	30.318169
134.685699	16.995451
134.941879	38.565464
135.111191	112.762421
135.121338	39.886162
135.138107	11.523329
135.214218	23.174139
135.521469	21.379372
135.551056	11.989607
135.686157	25.398012
150.091614	373.405273
172.112	206.61264
173.114059	61.63047
189.931107	48.549461
190.008591	50.13131
190.039749	61.817055
190.059952	22.006227
190.09903	44.380798
190.123199	133772.5
190.139618	4056.305664
190.239883	26.901846
190.251297	24.098608
190.279266	11.005255
190.522629	271.607391
190.531494	329.96463
190.828262	17.412502
191.014297	64.963646
191.043243	17.367023
191.051804	18.026226
191.081375	19.939869
191.090256	42.667351
191.096786	46.490593
191.274414	34.741005
191.304825	20.370575
191.404907	27.325617
191.502914	12.931646
191.561768	19.108225
191.600891	31.081745
191.642609	26.130056
191.712006	31.396206
191.942154	11.842353
192.118149	20.407421
192.135666	28.624487
192.634491	19.265013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222369
PEPMASS=475.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darexaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1
INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222369
SCANS=10886
42.034267	286.533722
44.049797	909.268555
51.022835	80.244637
58.06543	733.979858
70.065102	1386.873169
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73.077515	43.277515
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79.05452	51.407761
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84.068886	562.596985
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91.053612	286.393127
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104.996277	28.930925
105.033424	24978.376953
105.045021	279.997253
105.057617	14.325183
105.731598	32.546173
107.048737	265.548767
111.091621	281.606049
111.096977	105.151245
112.099594	4318.940918
112.111771	54.126579
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119.048897	834.531189
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131.047867	645.678589
131.072083	84.075623
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132.055298	102.524513
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133.094116	86.529076
135.044189	3199.772705
146.059891	6118.557129
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148.075699	3536.026123
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172.076691	123.203072
174.091385	906.878967
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188.106552	73.320686
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216.205826	35.755016
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217.021622	21.688505
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217.089478	42.626274
217.117889	139.760712
217.133835	146299.265625
217.15181	4657.731934
217.254166	15.235083
217.263947	22.698923
217.377701	11.162894
217.560455	239.161011
217.56958	356.846527
217.924805	47.453484
217.930313	17.664972
217.976303	12.792429
218.087189	64.213089
218.124176	126.831116
218.230377	11.390291
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218.300873	18.227598
218.360336	58.093071
218.514984	16.05438
218.524277	14.220346
218.584259	30.632038
218.616013	40.6936
218.627884	15.955678
218.658493	46.796394
218.800644	18.942984
218.849808	11.030242
218.967072	24.172432
220.222198	15.433393
241.096207	164.931351
418.17041	107.584808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222370
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222370
SCANS=10887
39.023483	30.683674
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143.071548	208.650772
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155.060486	76.679871
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161.041626	8877.970703
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162.036957	50.406464
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162.311905	29.066452
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171.026108	2050.030273
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176.05394	123.883507
186.037537	1171.198242
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188.052872	15781.003906
188.067001	47.438419
190.049545	378.367279
190.272095	12.072101
207.076553	90.166168
219.076874	91.983299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222371
PEPMASS=281.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=22485-08-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)Oc1ccccc1C1CN(C)CCN21
INCHI=InChI=1S/C18H20N2O/c1-13-7-8-18-15(11-13)20-10-9-19(2)12-16(20)14-5-3-4-6-17(14)21-18/h3-8,11,16H,9-10,12H2,1-2H3
INCHIAUX=AQCUOHAOVDYWGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222371
SCANS=10888
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279.150177	1416.741577
281.135132	129.0
281.164429	7591.70166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222372
PEPMASS=302.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLURADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2
INCHI=InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
INCHIAUX=LEBFQNREPOQDII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222372
SCANS=10889
42.033863	26.139
43.042248	33.8228
44.049171	78.161583
56.050575	126.823471
58.065102	1345.885376
58.069313	100.865685
90.037964	270.826935
151.054169	109.959465
165.069519	200.476669
170.053055	184.845642
179.048721	93.528282
183.060654	207.347748
185.077255	155.743866
198.648926	49.283226
198.884109	23.490486
198.941086	19.076351
199.024796	60.762146
199.039276	148.074249
199.055664	102982.023438
199.072617	1611.831421
199.080338	27.436087
199.098557	34.801907
199.465637	155.867081
199.474228	183.641159
199.711746	29.81073
199.774445	31.988302
199.827911	14.858972
199.837234	14.721108
199.864319	51.911961
199.88208	13.496067
199.950455	13.062191
199.960678	33.469643
200.040649	31.515577
200.082855	21.871958
200.136826	33.621212
200.236526	22.639715
200.257065	10.627389
200.339996	18.021572
200.398941	11.092248
200.577576	30.556067
200.617523	19.998531
200.749893	23.648729
200.76886	26.187567
200.925018	18.277613
200.962234	23.265917
200.978516	48.269714
201.132065	13.458653
201.162247	19.600973
201.807739	14.062185
210.085602	121.243935
212.064896	57.143955
213.068481	206.622086
215.033539	328.745209
226.072678	21.676718
237.068619	114.303284
242.021744	115.20816
242.097397	57.092442
243.026871	1114.482666
243.064011	245.271103
271.060303	48.350719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222373
PEPMASS=342.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GTX-758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
INCHIAUX=FBCQEUMZZNVQKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222373
SCANS=10890
43.018547	21.945766
46.767784	23.156988
57.013466	676.675171
65.038528	114.364426
80.048882	124.405861
81.033371	343.315613
81.039688	65.98745
83.029007	8269.582031
83.049057	59.453697
93.071587	13.573967
95.028038	64.885277
108.044441	2300.067139
109.028252	738.373718
109.053703	77.347015
110.015457	30.925516
110.039749	5055.176758
111.024124	5743.07666
111.033936	73.451294
111.039764	87.003815
111.05619	58.893509
119.084785	13.055419
123.023865	52.950035
123.035744	38.183132
129.0345	976.268127
138.903122	25.304977
138.958237	27.713902
139.018845	46406.21875
139.030594	5672.174805
139.039032	51.597717
139.043915	10.881518
139.05983	17.7481
139.10614	29.69812
139.110596	12.612642
139.670593	14.353625
139.735489	14.546314
139.761292	37.914623
139.96402	19.269478
140.092667	11.079482
140.106201	11.974276
140.112045	10.815702
140.235352	22.287512
140.42598	12.113132
140.82164	19.193382
147.060715	105.323723
148.063156	15.275045
154.065369	56.733246
174.069	137.639954
184.055359	182.049454
184.078232	32.97121
185.065063	135.659958
186.061447	28.141476
200.053131	51.016018
201.059677	103.278259
202.026917	11.20504
202.066177	1397.937378
202.079086	47.844524
204.081818	2828.499023
230.06015	709.61145
232.053711	77.562012
248.048996	133.984772
342.085144	73.331589
342.093719	1105.366821
343.106995	33.009506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222374
PEPMASS=318.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amorolfine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1
INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3
INCHIAUX=MQHLMHIZUIDKOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222374
SCANS=10891
41.038811	404.55426
43.054504	1048.140869
55.054283	310.65097
56.049664	333.960114
58.065334	103.817482
59.049389	145.015884
69.070869	139.546982
70.065132	190.173294
71.085266	255.431244
79.052567	70.681618
83.086281	92.247749
88.075081	97.688042
91.054527	816.750061
98.096283	1703.011108
104.061981	152.38562
104.973938	24.608814
105.069786	3329.575195
105.960938	12.988685
107.084923	128.689423
112.111725	199.732025
116.106567	729.02417
117.069618	1455.492798
119.084724	748.359436
130.122986	1113.204102
131.085297	523.990173
132.09317	2575.854248
159.116409	164.263367
161.132126	2538.861328
174.139786	85.331429
175.147324	188.227005
203.179611	300.260986
276.232178	59.416958
318.279114	4988.331543
318.297638	30.430668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222375
PEPMASS=519.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139088-45-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1
INCHI=InChI=1S/C28H30N4O6/c1-19(27(35)36)20-9-7-10-21(15-20)30-28(37)29-17-25(33)32(23-13-8-14-24(16-23)38-3)18-26(34)31(2)22-11-5-4-6-12-22/h4-16,19H,17-18H2,1-3H3,(H,35,36)(H2,29,30,37)
INCHIAUX=ZDOYTKRSYALDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222375
SCANS=10892
56.012985	101.884583
66.048347	77.333626
94.06073	30.961126
106.062927	17.226429
108.055923	131.91571
108.080391	2949.436768
118.063461	76.726295
120.081879	118.998985
121.051994	142.494171
121.065651	57.519295
136.075592	24637.851562
136.088913	214.36499
136.097046	25.996698
136.127258	26.080591
136.735977	15.459182
137.409424	18.800966
146.06015	89.36393
148.075287	220.327866
150.093765	88.665901
158.060852	137.719269
163.089203	28.653296
164.069794	158.457184
175.080017	134.26059
175.086563	3148.37915
175.096481	106.618607
176.070526	134.586945
193.096298	816.389221
203.080063	240.549438
204.069	81.854622
219.074997	772.025452
221.092087	6492.369629
221.110367	12.920053
239.101685	186.345444
247.07077	324.065063
249.074509	24.590986
249.086029	2231.452881
250.422806	15.309892
250.794601	21.959778
271.143707	1924.783936
271.153198	114.904976
412.145508	73.726601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222376
PEPMASS=416.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-50560 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
INCHI=InChI=1S/C24H29N7/c1-3-5-11-22-25-23(12-6-4-2)31(28-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24-26-29-30-27-24/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,26,27,29,30)
INCHIAUX=LRZYXWIVLLNUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222376
SCANS=10893
51.022873	33.030766
67.041565	32.229645
77.038475	1178.760986
77.044212	38.224438
78.034248	23.773157
79.054489	607.17627
80.049599	1172.346191
80.673241	14.01061
95.049973	41.282898
99.092278	42.966129
102.032333	48.506882
104.049545	70.115517
115.053818	49.965843
117.058853	67.717216
129.045364	399.652771
129.067444	31.974833
139.052979	124.377838
139.109497	465.71524
140.04892	245.585281
141.074356	68.788086
151.053543	467.13385
153.070389	1227.708618
153.125229	51.126717
154.062027	132.452774
154.085709	20.712339
155.085663	76.573807
163.053741	282.552124
165.057541	29.417601
165.069946	597.2229
166.065536	179.015625
166.078033	382.578857
167.072464	759.831848
168.066528	95.260132
169.067215	20.832502
177.0569	146.093811
178.064941	1583.803101
178.077255	744.081726
179.061218	100.637642
179.087952	143.262695
180.06572	121.740219
180.080948	6577.876465
180.29303	16.549356
180.951599	20.03598
181.581238	11.466924
182.078934	22.969652
182.165588	4756.253906
190.065323	2180.824463
190.081635	16.04394
191.066086	107.619431
192.068573	1817.068237
192.080872	2691.802002
193.076706	45.079048
193.094955	25.370333
196.077789	65.25071
205.066696	19.06284
205.075958	1401.119507
206.083755	4013.287598
206.101929	22.676729
207.001724	72.588493
207.050446	37.716572
207.057968	29.169535
207.066986	12.300333
207.09201	51845.039062
207.109329	473.529541
207.509323	13.179269
207.519501	18.985132
207.775528	12.330906
207.870071	29.148325
207.887009	14.347136
207.904022	10.10147
207.92778	21.735609
207.944641	24.632355
207.966919	15.943953
208.020096	22.014832
208.076981	57.765308
208.20459	17.616291
208.977783	11.2239
235.099136	507.139252
373.238586	1843.925171
373.258606	26.968634
374.245148	203.12323
387.235291	58.113461
387.242126	63.57547
388.252594	17.062201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222377
PEPMASS=297.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bermoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2
INCHI=InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
INCHIAUX=REHLODZXMGOGQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222377
SCANS=10894
77.038132	60.067314
91.053337	166.450394
93.070076	70.037498
103.053986	81.791168
105.069603	215.185425
165.070007	82.124191
167.084961	80.888786
180.093201	118.36763
181.062851	112.91748
181.068039	157.474121
194.071609	50.635441
195.081604	691.653381
208.086624	77.268646
221.095749	393.080536
222.103714	936.421631
222.11293	80.278397
223.112	2286.890625
251.106308	456.859863
253.088547	38.722324
267.100494	84.412727
269.119141	98.300362
297.108185	65.199463
297.116425	58.436951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222378
PEPMASS=319.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bermoprofen [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2
INCHI=InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
INCHIAUX=REHLODZXMGOGQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222378
SCANS=10895
91.053787	108.207314
98.096565	235.387817
105.070587	159.166656
117.069855	239.076447
119.084885	86.440643
130.122604	96.528458
133.09996	154.906509
161.130127	268.662628
318.280151	588.748047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222379
PEPMASS=531.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222379
SCANS=10896
117.888748	11.0
120.212463	11.0
130.637299	11.0
393.86969	11.0
416.529327	11.0
416.991028	11.0
423.15448	168.052628
443.16803	137.0
513.206238	76.0
531.22168	107.0
532.403809	71.0
584.614075	11.0
746.586853	11.0
773.920227	11.0
1205.171875	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222380
PEPMASS=509.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222380
SCANS=10897
39.023792	519.69873
41.038982	976.922974
43.017975	25499.900391
43.025253	439.442261
43.05463	1541.807251
57.03434	194.01561
67.054443	542.889343
71.04895	3412.941406
73.027954	1708.612183
77.038719	1446.512329
79.053772	1298.097656
81.069901	1051.051392
91.054245	2667.203125
93.069969	1591.799805
95.049301	433.717194
95.085114	1339.599365
101.023155	6043.353516
103.05381	434.048462
105.069473	2792.162842
107.049103	741.042053
107.08567	1974.221924
109.043762	480.346985
109.064644	1059.973145
111.043488	341.437225
115.054214	815.496094
117.069611	2726.081055
119.08551	2483.364014
121.064598	21084.71875
127.054306	316.390015
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133.064331	2270.378906
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137.075974	615.71991
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141.069336	1224.734619
143.086227	1539.260254
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247.149017	450.466522
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270.113617	203.201477
273.127258	814.819885
275.105896	361.574097
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277.123047	697.424805
279.119476	211.593918
279.138672	7778.181641
281.133057	825.121765
283.149078	1526.737671
285.12796	2108.380859
288.114227	906.826233
290.129608	789.055725
291.136627	1337.916992
293.152557	2906.405762
295.132965	186.89978
295.149384	1166.712524
299.144409	758.578674
301.159149	228.954147
303.137787	5076.790039
303.154541	347.245209
305.131256	651.364319
309.150269	321.565125
311.164001	867.949036
313.158539	526.481812
321.148621	3335.651123
323.144592	3014.798828
329.156097	195.465256
339.158478	1398.049683
341.154999	1798.774292
343.151276	669.959106
359.165314	888.242737
361.158569	332.520569
379.172028	424.838806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222381
PEPMASS=436.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-3030 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O
INCHI=InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27)
INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222381
SCANS=10898
43.017845	976.011292
67.05442	107.343933
91.053947	7666.457031
91.06218	352.809143
119.085426	4405.834961
166.005798	1955.239868
166.021942	350.539154
175.075592	8098.397949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222382
PEPMASS=483.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-13774 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3
INCHIAUX=XHUSUTDNSIBJDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222382
SCANS=10899
55.05479	543.978943
57.033192	1480.388794
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69.033119	214.547409
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107.085358	4306.77832
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119.050468	281.425232
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251.105408	390.295227
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255.056641	856.933777
257.065979	223.914429
257.13327	1832.238892
259.111572	239.088715
260.119537	4263.984863
261.0914	183.299759
263.084229	272.654602
265.12262	421.034302
265.158234	3972.312988
269.070862	451.47403
275.142761	28764.947266
275.161743	186.122833
277.123779	228.85936
279.139496	298.302704
285.105438	2801.561279
285.123108	330.183258
285.131287	279.148926
288.115265	1163.825684
293.153992	8278.617188
295.149689	7941.251953
296.096832	549.159302
303.138428	3097.105713
307.169128	800.957275
311.119781	11887.412109
313.158936	1226.865723
323.144348	223.180557
325.180389	232.411789
329.13089	866.426147
331.128967	379.666779
335.164948	1623.50769
355.170807	758.841248
357.122284	230.207916
359.123474	208.963226
371.143921	327.199768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222383
PEPMASS=477.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panaxatriol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3
INCHIAUX=QFJUYMMIBFBOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222383
SCANS=10900
41.038654	587.666138
43.018234	575.946106
43.054649	397.327423
55.054283	1368.310303
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57.070015	644.055237
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65.03904	55.835228
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423.361359	2949.061279
441.373535	2230.457764
459.38382	1687.408081
459.40271	61.198925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222384
PEPMASS=451.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8TFL50092H [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(ccc(C#N)c2C(F)(F)F)n1Cc1noc(-c2cc(C(F)(F)F)ccc2)n1
INCHI=InChI=1S/C21H12F6N4O/c1-11-7-15-16(6-5-13(9-28)18(15)21(25,26)27)31(11)10-17-29-19(32-30-17)12-3-2-4-14(8-12)20(22,23)24/h2-8H,10H2,1H3
INCHIAUX=ZEDODTZELVBHTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222384
SCANS=10901
91.054459	102.59922
145.022614	58.46735
173.020172	809.094482
190.049088	196.36618
217.058426	197.67215
237.065903	243.433533
433.088776	77.553139
451.095642	452.882202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222385
PEPMASS=341.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=178600-20-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O
INCHI=InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)
INCHIAUX=JMPZTWDLOGTBPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222385
SCANS=10902
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169.10112	175.838928
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183.115463	395.257202
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211.110535	574.523804
215.180649	151.709686
241.19455	956.42218
267.172668	261.000885
295.244904	55.00951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222386
PEPMASS=281.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL152586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222386
SCANS=10903
55.05048	3309.236084
55.060028	62.929977
56.045242	56.043316
57.053993	254.786179
72.07859	5468.279785
72.084938	21.420872
73.077324	41.483631
77.035553	23.272827
91.053078	812.826477
95.048309	129.501373
107.051529	66.333603
118.067101	65.778442
119.048157	399.69931
123.043259	306.02536
136.076157	999.460327
136.088898	55.756683
147.043304	81.783997
165.055527	380.856689
182.081894	124.871429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222387
PEPMASS=357.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niaprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1
INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222387
SCANS=10904
42.027927	352.705383
44.043308	124.246323
50.011154	353.344299
51.018364	1325.527588
51.803337	106.848145
55.050377	1448.52124
70.062767	2154.72876
70.072121	91.731293
78.03215	33488.945312
78.042648	187.670395
78.289177	22.094471
79.028183	204.322418
79.070786	31.03149
80.047485	478.300201
105.044388	639.481445
105.96077	109.183342
105.973022	36.690697
105.983711	134.758926
105.996384	76.137154
106.003365	187.324005
106.015907	232.936172
106.028305	236579.484375
106.040581	9744.570312
106.111855	118.16864
106.163406	53.544437
106.32692	711.837891
106.333336	735.855591
106.394012	26.266623
106.547287	45.727783
106.58345	40.96851
106.641144	62.014702
106.659187	46.868443
106.692383	40.690697
106.701302	63.194538
106.738235	37.340794
106.771385	38.051788
106.783432	26.696291
106.816833	38.062981
106.932114	25.816656
106.959038	33.79076
106.999901	48.59063
107.008873	65.805466
107.197014	25.298113
107.320885	28.607418
107.729683	28.848146
108.044449	676.559814
122.039902	1702.541138
122.054443	64.925827
123.055099	4430.600586
134.046829	67.398178
135.045822	212.944702
136.05661	205.850235
138.071335	1353.810669
149.071213	25462.162109
149.084091	198.64801
177.052948	53.664803
177.102707	79811.726562
177.11882	960.85791
177.489029	102.796356
177.497513	96.340797
177.759445	43.664803
177.838394	18.481457
177.936844	31.790762
177.976089	24.151854
178.020981	19.481457
178.089951	405.833435
178.125443	74.286919
178.254868	30.664801
178.560822	23.455563
181.113525	750.444702
193.11351	1735.469482
235.161591	729.741516
250.173294	170.403778
357.208923	2904.430908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222388
PEPMASS=394.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS-27023A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1
INCHI=InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)
INCHIAUX=BSIZUMJRKYHEBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222388
SCANS=10905
39.017391	148.075867
51.018333	188.65538
55.049793	236.565506
64.02755	80.913498
65.035713	4442.078125
65.046104	69.074745
68.023117	47.505333
71.069687	102.365723
72.078377	758.071289
74.057838	620.655029
77.016235	166.114792
77.036659	12850.213867
77.047127	162.015625
79.052414	1672.158325
80.055603	114.925804
83.048485	122.849327
85.037766	69.945229
91.909996	87.6008
92.010963	50.304039
92.024506	5300.428223
92.048386	31572.554688
92.059753	88.097252
92.56649	14.585766
92.598801	26.497122
92.839844	25.519573
93.423149	22.737976
94.064041	2593.221924
94.07502	64.241684
94.079338	94.956779
95.048309	1092.350098
105.04306	506.418518
107.048653	10172.366211
107.060013	2097.369629
108.042458	168.282974
108.068367	664.570312
110.059593	1462.445312
119.059769	2063.21582
120.076393	143.223663
121.073257	173.211594
123.043785	7709.929199
123.054672	131.307556
124.063461	90.055923
125.059296	1740.028809
125.071007	1598.116821
133.076813	88.636765
134.096222	123.452637
135.033173	72.42868
135.055267	4535.196777
135.067093	48.444859
146.096786	162.731552
147.05571	216.544128
155.01619	166.744446
161.10788	318.256531
163.123459	5563.978027
171.010895	16331.135742
171.023529	121.019028
172.025299	42.958626
173.006882	235.27803
177.114914	54.169804
184.07399	46.30822
184.079956	67.397072
198.090637	141.887039
199.098663	392.844238
206.128555	94.540779
223.13237	135.216217
224.133652	44.242115
242.084183	1121.87915
264.069244	144.100357
279.079498	1425.06311
333.12735	2359.445557
394.14386	383.44577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222389
PEPMASS=458.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZIMILIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
INCHI=InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3
INCHIAUX=MREBEPTUUMTTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222389
SCANS=10906
42.027695	70.719604
44.044479	50.782848
55.050262	272.134766
56.045769	119.436775
57.972382	38.237007
58.061928	825.876404
68.046661	17.869806
70.062645	1028.488159
72.078453	197.270233
84.0793	135.773346
85.038391	179.534592
85.072464	70.541573
86.093651	45.280155
96.066376	93.84333
96.079605	143.381989
98.035782	60.079147
98.059364	164.246094
98.068153	29.529003
98.083916	547.465088
98.090843	21.330967
98.095863	453.934937
99.0186	23.631489
101.034149	1155.642578
101.106522	462.120911
111.091309	118.126862
113.034622	196.350098
113.107552	554.843384
121.039421	156.279358
125.014786	36.85397
125.070274	34.12014
138.994797	506.125153
139.028641	29.176605
140.997437	55.940441
141.102936	109.567284
149.014526	674.522156
151.011688	123.031006
155.081726	329.77594
155.154999	471.369354
183.091324	24.086205
184.107666	155.297836
191.027771	69.652657
196.108994	120.383072
198.123016	95.383926
198.160126	310.868561
204.02272	249.714767
210.122604	159.138626
218.039597	47.409054
233.049622	202.496567
238.140442	83.309021
245.048691	29.53961
251.150818	93.6978
253.165878	774.275635
255.180145	400.320038
259.026611	54.487041
261.041382	27.374199
267.170044	104.521477
288.054352	615.58136
290.05365	30.407881
304.046234	153.85257
306.0448	52.193119
316.047943	54.971409
358.095795	760.155762
358.118256	17.836605
359.088196	24.399454
401.139801	123.120453
403.132812	45.922024
456.179077	13.070941
458.196655	3933.645752
458.222565	79.106323
460.190643	260.877655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222390
PEPMASS=302.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLURADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2
INCHI=InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
INCHIAUX=LEBFQNREPOQDII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222390
SCANS=10907
44.04393	95.219757
56.044411	41.382256
58.061733	1195.771729
75.020889	61.742168
90.035133	174.781265
151.055176	140.643921
165.070312	246.044312
170.052612	345.940735
179.050156	68.548843
183.061295	126.505798
185.077621	189.443481
198.821579	52.195778
198.977829	64.741142
199.020004	111.572975
199.055832	76973.75
199.0728	711.5401
199.187271	24.039341
199.464539	56.074772
199.473022	106.906876
199.851456	17.182814
199.874283	19.025341
199.975174	14.894488
199.988937	19.118258
200.012085	22.381935
200.10498	47.191307
200.114838	11.752048
200.168106	25.554361
200.18428	38.022533
200.194794	29.534515
200.236145	32.805077
200.284607	13.54567
200.328186	32.082405
200.661758	15.031478
200.947723	15.693826
201.197662	14.041328
210.086472	33.01207
213.070358	371.734375
215.032806	208.128815
238.079681	62.561321
242.010239	41.723335
242.020859	80.023727
243.026718	956.748291
243.06546	85.075714
244.066238	58.8251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222391
PEPMASS=366.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Timegadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1
INCHI=InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)
INCHIAUX=SQVNITZYWXMWOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222391
SCANS=10908
31.203716	28.076834
44.973389	39.086208
55.050159	881.882812
58.990799	154.676285
83.084152	382.824554
99.000183	423.473572
101.015244	275.236786
115.053925	367.137451
116.04747	60.219837
116.065346	51.582359
126.011749	4868.144043
126.032639	78.129211
127.010178	82.792542
128.008865	115.178703
130.064987	74.032181
132.080322	54.176537
140.050827	83.347847
141.044586	190.416946
142.065247	748.893921
143.060852	188.416641
143.073242	809.343323
143.089783	28.530899
157.075775	175.345306
159.091721	8104.898926
159.102158	203.679398
169.075989	261.151672
169.084717	56.417866
182.084488	67.985535
183.079697	61.6502
183.967194	46.098644
183.975983	52.270332
183.982361	53.300045
184.029602	41.223999
184.058273	58.613384
184.072922	50.672699
184.087234	45561.621094
184.104279	305.276489
184.169739	53.373013
184.372955	28.496595
184.491074	14.336231
184.701935	10.36662
184.814499	10.539485
184.853043	40.630096
184.969727	16.064716
184.997269	25.463964
185.066452	26.54921
185.146011	27.612907
185.222809	10.504819
185.263428	11.371336
185.835739	13.892292
206.071655	82.256607
208.090576	122.762344
209.093643	84.716217
213.047562	178.296188
214.052612	93.224808
226.040787	48.720173
226.056671	201.063629
240.059097	421.1138
242.074707	446.030273
266.154999	50.593655
266.165405	4392.545898
266.181366	53.087551
267.052094	86.322311
267.07016	10864.006836
267.082489	46.967911
267.090942	70.332283
268.094879	53.617569
269.063202	223.502762
269.093292	32.053329
366.173126	30.123047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222392
PEPMASS=553.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merestinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1
INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222392
SCANS=10909
53.033909	49.804356
65.035172	60.332191
78.031898	121.529121
92.048195	174.435944
92.0532	106.155914
106.028496	228.656265
109.045692	213.849197
122.039886	164.072937
127.0541	191.832504
133.045441	309.863739
136.055527	504.614838
146.051697	225.647079
147.061386	937.416626
154.065613	82.608772
155.217468	16.484055
157.07518	55.855797
158.070969	49.573483
159.060883	71.516403
160.063522	61.543674
171.053802	71.359375
174.07164	585.147095
175.055161	73.044312
184.055939	114.721237
185.064514	38.619484
185.083282	248.037598
186.033127	78.268768
186.065613	164.422089
187.073563	38.931149
198.052979	87.988808
202.067108	1392.735229
203.060562	23.504902
203.07695	56.77734
213.077728	320.74939
229.898163	29.908804
230.061691	84964.796875
230.080063	1376.749146
230.196243	13.052217
230.501816	71.354401
230.51152	95.195984
230.641479	22.930328
230.766205	38.768761
230.96376	16.834703
231.194473	20.101595
231.2341	13.324396
231.307556	22.157473
231.433899	27.502962
231.54248	15.210989
231.609802	18.804388
231.666443	13.36346
231.695419	15.001408
231.769272	14.722438
231.885147	17.165167
231.960312	17.351805
231.992126	10.579888
232.074707	94.329704
232.12677	21.427977
232.165054	14.012977
232.685944	12.858193
232.718903	10.980423
233.225296	12.877957
248.071671	2637.847656
248.089981	75.101379
249.07074	242.118683
324.130524	42.582966
535.169983	2830.486328
536.155334	98.529572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222393
PEPMASS=475.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darexaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1
INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222393
SCANS=10910
30.963324	64.0
48.825169	88.0
53.471813	95.0
58.061047	103.0
58.067032	103.0
65.035751	85.0
70.063271	238.0
72.078552	347.0
72.082642	141.0
72.093307	140.0
77.036476	243.0
86.081581	128.0
104.047829	90.0
105.032661	2552.585693
105.039307	201.0
111.092285	110.0
116.690254	23.0
117.911613	23.0
118.039558	72.0
118.066864	63.0
119.073517	230.0
119.086197	73.0
119.843246	105.0
122.897194	21.0
132.045547	259.0
132.054794	73.0
135.038651	108.0
135.044113	570.0
135.058716	37.0
135.078796	47.0
136.399948	90.0
146.057632	87.0
146.065231	137.0
146.097504	110.0
146.54776	84.0
148.074768	396.0
152.198669	120.0
160.071655	118.0
160.077606	108.0
160.085556	50.0
161.106613	105.0
161.847046	38.0
171.187225	121.0
174.088638	98.0
174.094864	86.0
174.11351	66.0
189.103973	130.0
191.487198	45.0
197.932373	88.0
217.134003	11215.0
217.17131	98.0
218.125946	58.0
218.144501	101.0
218.262817	22.0
218.506531	34.0
218.525101	13.0
218.585464	26.0
218.894409	28.0
219.031525	52.0
219.57811	50.0
221.198563	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222394
PEPMASS=497.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darexaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1
INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222394
SCANS=10911
479.203827	505.729065
480.224457	51.771671
497.215149	351.395508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222395
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222395
SCANS=10912
44.973854	82.302544
51.018646	505.738892
54.029224	78.380913
65.036308	45.50845
67.015961	48.799225
77.036629	6807.60498
77.045685	144.057388
79.052567	4950.875488
85.03775	343.344482
95.048851	295.167328
95.05793	78.937439
105.032799	3126.507324
105.040596	313.472992
107.048531	50.176014
117.069496	180.166168
127.05307	52.353256
128.06189	1143.658203
135.009445	77.569359
135.04393	76985.335938
135.05838	769.807861
135.150803	20.360622
135.381836	66.712257
135.389297	22.009319
135.539932	27.695198
135.643585	30.42671
135.674286	15.221748
135.885666	38.778404
135.906174	31.83009
135.953201	23.685106
135.980087	20.054178
135.998795	20.604563
136.027328	16.908314
136.091965	16.889322
136.135941	28.532696
136.165268	10.435508
136.469666	35.231827
143.072601	136.377502
144.078934	95.933815
147.026184	171.182999
149.040314	76.422096
150.053848	121.656052
155.073196	429.043945
161.042053	4268.256348
161.051849	179.804138
163.037201	183.547302
171.026657	909.160889
173.029495	419.501556
173.042389	241.24498
176.051529	96.978233
186.037674	421.581879
187.022598	146.171417
187.046234	114.139755
188.053345	8684.079102
188.066971	153.613556
188.074066	15.387952
189.359863	25.467445
190.047989	265.652496
231.05899	86.324615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222396
PEPMASS=342.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GTX-758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
INCHIAUX=FBCQEUMZZNVQKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222396
SCANS=10913
57.009605	489.940369
80.048294	66.078102
81.031471	184.560913
83.02771	3592.230957
83.03846	70.421158
95.027702	26.017319
108.043869	1327.672974
109.028114	494.881531
110.039993	2556.786865
111.023674	2807.685303
111.034637	46.038177
111.99855	24.646866
129.034363	560.272644
138.965073	25.184578
139.018967	21313.791016
139.030289	2510.875
139.040436	56.64304
140.20108	32.434608
140.669067	17.992231
184.057938	158.646011
201.05986	56.900043
202.066269	761.514221
204.081619	1101.059082
230.06102	438.560577
342.092804	821.180542
342.100647	109.071266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222397
PEPMASS=519.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139088-45-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1
INCHI=InChI=1S/C28H30N4O6/c1-19(27(35)36)20-9-7-10-21(15-20)30-28(37)29-17-25(33)32(23-13-8-14-24(16-23)38-3)18-26(34)31(2)22-11-5-4-6-12-22/h4-16,19H,17-18H2,1-3H3,(H,35,36)(H2,29,30,37)
INCHIAUX=ZDOYTKRSYALDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222397
SCANS=10914
93.056702	294.372314
93.063957	65.798729
104.048874	74.466499
108.056366	479.939514
108.080353	3021.395996
109.091522	17.582693
120.07946	53.215633
121.051773	143.769775
132.081726	124.432198
136.075638	22576.728516
136.086853	260.324615
137.270798	11.578002
137.364761	13.144112
137.511963	12.474225
148.074692	172.077301
158.060471	381.546295
164.068497	42.669853
175.087189	2326.669922
176.070999	178.909149
182.08342	73.18248
193.097275	474.73172
203.081955	298.938934
204.065979	135.935944
219.077072	756.152405
221.092361	6244.141602
239.10173	54.889011
247.072037	130.74617
249.087158	2610.675049
271.144073	2069.34375
412.152802	43.958145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222398
PEPMASS=318.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amorolfine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1
INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3
INCHIAUX=MQHLMHIZUIDKOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222398
SCANS=10915
39.016674	483.025208
41.032242	660.826172
42.027996	78.469276
43.048504	1467.521973
44.043751	120.944778
55.050701	405.216217
56.045311	618.172363
58.06155	311.358521
59.046272	388.836975
69.067619	204.809814
70.062645	1035.685791
71.083237	1829.168579
72.078644	329.741852
74.058723	75.712044
79.052864	569.883484
81.068611	469.158325
83.07238	88.982658
86.093567	85.178123
88.075005	407.617157
91.053253	2432.794434
98.095665	5498.723145
100.112518	71.795372
102.091202	276.068878
103.052315	274.006378
104.060577	772.075195
105.019363	22.56562
105.06929	11943.539062
105.080231	180.614761
105.844093	37.112907
105.984581	37.932323
107.085915	260.373962
110.098953	113.70681
112.111534	95.537163
115.098808	140.358307
116.061249	58.214619
116.106773	3279.415527
116.116806	108.187599
117.069717	3790.521973
117.081062	144.843582
119.085114	2791.647949
128.104965	146.249542
130.122131	3264.883545
130.12886	57.091652
131.08551	1212.593994
132.093567	7210.234863
132.103363	110.374985
133.10228	1217.814453
146.10878	785.690796
159.116348	506.618774
161.132584	8250.419922
161.143265	92.998573
162.983948	11.822443
174.139282	198.715179
175.148758	411.094299
203.179031	957.8927
248.199814	87.682785
276.232361	115.947975
289.241058	75.755592
318.2789	19571.050781
318.292725	38.752949
318.303741	110.978149
319.295715	235.151627
319.935822	16.015612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222399
PEPMASS=416.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-50560 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
INCHI=InChI=1S/C24H29N7/c1-3-5-11-22-25-23(12-6-4-2)31(28-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24-26-29-30-27-24/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,26,27,29,30)
INCHIAUX=LRZYXWIVLLNUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222399
SCANS=10916
77.036743	617.401062
79.053101	517.267517
80.048378	699.431763
104.04715	63.816502
115.054321	77.498116
116.048752	118.048653
117.055412	146.21225
126.102051	115.216721
129.045197	274.307343
139.053879	61.0438
139.110382	378.578003
140.050293	348.479095
151.055206	435.224609
153.069794	1209.128174
153.07962	63.984528
155.059113	120.029663
155.087204	120.002571
163.055008	220.47374
165.070679	693.187561
166.067398	160.641754
168.068634	69.09227
169.06633	106.19722
177.05748	183.822083
178.065536	1053.60022
178.078491	565.163391
179.084396	68.169594
180.080566	5450.241211
180.092804	75.570396
182.165344	4754.090332
189.057907	100.840599
190.064514	1441.902222
190.084488	67.785667
191.075851	197.230774
192.068222	1144.612793
192.080887	1811.844604
205.076035	1234.446777
206.083771	2838.097168
206.097702	41.226528
207.051208	29.85132
207.091705	37986.753906
207.104645	83.683449
207.111755	150.785339
207.969894	26.262362
207.987335	13.636677
208.112823	81.058441
208.538147	26.541925
208.689728	20.348736
235.098465	373.794678
373.238129	1562.683228
374.244232	206.122818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222400
PEPMASS=297.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bermoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2
INCHI=InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
INCHIAUX=REHLODZXMGOGQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222400
SCANS=10917
77.036179	191.346588
105.069267	175.232803
165.067841	94.127586
195.080627	478.613007
208.088913	215.510361
221.094681	214.77243
222.104507	722.034058
223.111496	1824.192627
223.133087	73.241371
251.10611	392.129517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222401
PEPMASS=509.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222401
SCANS=10918
43.01207	7860.318848
43.048485	803.615417
43.477207	41.604225
55.014309	203.885178
71.046867	935.075317
73.025604	373.749237
79.052628	202.093628
81.06736	309.519562
89.060394	131.084579
91.053238	889.540527
93.068977	496.190369
95.085129	528.241577
97.044304	76.519646
101.023041	2456.297852
105.069244	826.927368
107.085518	630.894226
115.05452	439.673615
117.069984	1173.998047
119.060486	82.123871
119.084724	989.344177
121.064812	5881.570312
128.062393	51.407856
129.071091	172.220535
131.050583	218.410904
131.0858	671.866211
133.064682	582.160034
135.080185	2090.937012
139.054825	599.120728
139.076508	223.661606
143.086914	417.724518
145.065659	1253.609863
145.103088	147.580063
147.080658	1642.493164
149.078506	171.3172
153.074585	154.794586
153.09111	312.211426
155.088791	117.655594
159.081131	805.724976
161.074646	133.120911
162.062912	62.96983
163.057037	433.23233
163.075455	372.895325
165.069611	894.66449
169.063461	661.453003
171.080444	1617.384277
173.076187	96.036247
173.095963	143.972794
175.090988	90.087624
179.087494	836.960571
181.081589	196.601181
183.081741	333.987915
185.058609	465.822571
185.094894	120.283989
187.07724	506.286621
189.070236	663.058105
191.087387	159.936539
194.073471	140.97583
195.077637	297.332306
197.096863	180.765472
207.079758	393.276581
209.09671	651.447021
211.106537	151.921417
213.092789	191.0
218.109024	252.214462
219.082809	161.601181
221.097046	628.208313
223.074585	65.238693
223.110657	187.097885
229.102325	66.371605
232.122665	84.631432
233.137085	233.202713
234.104355	180.406174
235.111084	356.98526
238.098709	164.845886
239.141052	151.132919
245.096466	117.447144
245.127228	127.428986
246.104736	648.264099
247.147141	234.676727
249.126007	370.882965
250.070023	51.776428
251.14212	337.531647
253.100418	121.120827
259.112579	901.555115
261.127411	3709.652832
263.108093	405.673248
263.143188	1814.763184
264.11319	644.74353
270.103485	218.023926
273.127411	141.622391
275.142975	1989.393555
277.120422	195.166199
278.131287	418.191223
279.117676	52.111786
279.137085	2126.521729
281.131683	548.147461
283.149323	316.967804
285.126892	762.076111
288.115234	335.323212
290.1297	719.537659
293.154449	958.738525
295.148529	382.797546
299.143066	179.099518
302.12796	236.250702
303.139404	1526.104858
305.118469	78.012085
305.137482	162.870056
305.156891	86.876129
310.140259	62.135952
319.156281	139.972794
321.148773	1134.652344
323.142212	477.456665
325.140717	141.259827
329.155243	108.82476
339.158936	525.611816
341.15625	436.119568
343.15097	232.47731
359.166199	166.616302
381.16864	82.024162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222402
PEPMASS=531.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222402
SCANS=10919
109.027695	101.0
408.135864	99.0
424.167786	61.0
428.721436	39.0
435.194397	78.0
443.162292	326.621338
464.599579	11.0
512.217896	62.0
531.213562	307.5
532.236145	97.232674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222403
PEPMASS=436.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-3030 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O
INCHI=InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27)
INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222403
SCANS=10920
79.051598	121.793396
91.053085	3467.03418
93.069008	2172.546631
93.077423	59.981056
103.053535	954.690247
105.069595	598.165161
117.068726	1260.347534
121.06395	4016.688721
121.079224	82.188988
133.06041	14.396478
147.043716	150.603073
147.080582	3577.282959
149.059692	1032.576172
157.051941	681.59906
166.005081	1754.21167
175.075439	3845.89624
192.021179	1797.856079
192.032578	178.26387
195.081253	81.679741
212.028336	372.469147
348.07959	1548.776855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222404
PEPMASS=483.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-13774 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3
INCHIAUX=XHUSUTDNSIBJDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222404
SCANS=10921
107.084938	325.716797
109.101509	120.722031
117.070793	94.116264
121.064949	1094.278076
149.097214	81.394234
275.142792	1143.370483
285.105438	307.709808
293.156433	433.393372
311.119476	942.810364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222405
PEPMASS=477.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panaxatriol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3
INCHIAUX=QFJUYMMIBFBOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222405
SCANS=10922
36.99976	56.087662
41.032314	148.184494
43.011982	756.96283
43.048592	583.948547
55.050735	1198.461304
57.066353	444.467621
59.045792	206.472488
65.037071	94.869263
67.051636	1619.409424
69.067612	2621.015381
69.073044	152.776749
71.046494	365.461151
71.083748	195.920898
77.036057	310.551544
79.052414	1144.328003
81.068207	8378.449219
81.0756	88.59626
83.083504	897.761536
85.064232	229.794708
91.053139	1307.248535
93.06881	3196.574463
95.04689	144.20697
95.084663	6165.416992
95.092964	167.181808
97.064484	157.960114
97.101418	220.135742
99.079666	1778.9823
105.069199	3347.64209
105.078568	63.665306
107.084946	4934.489258
109.064392	170.002289
109.10067	12129.144531
109.109856	101.035858
109.117226	92.368668
110.110703	68.957489
111.080223	301.954529
111.087181	57.160652
111.116295	319.931885
117.069405	297.697235
119.085243	4383.036621
119.095757	138.57045
121.101334	4052.822754
123.116821	6733.171387
125.096046	142.845032
127.111969	2315.999512
130.080032	117.29882
131.085098	907.932129
133.101196	3202.278809
135.079865	226.359085
135.116806	1673.021729
137.098404	256.598541
137.132736	263.70163
139.111603	175.599747
141.071747	85.411606
143.086182	250.47908
145.100967	1567.709351
147.117126	2186.519043
149.095856	167.058548
149.132584	1000.638123
151.112	533.558167
151.149857	118.067413
153.091278	81.372681
157.101059	474.808105
159.116837	620.328186
160.127289	68.910385
161.132492	2681.939453
161.140732	199.740921
163.112656	252.035797
163.149048	747.972046
171.116364	128.188263
173.13266	680.876221
175.1129	55.259762
175.148209	805.178589
177.127151	213.311905
177.16362	266.746338
179.144562	131.152084
185.132462	407.64917
187.148819	1478.57605
189.129181	127.111298
189.164337	938.662109
191.179611	182.717911
193.158844	59.330116
198.142349	99.372864
199.14801	189.571487
201.165009	613.998718
203.143555	134.147034
203.180511	1046.199463
205.158707	781.781921
205.19696	275.314911
207.175705	1283.47522
212.151627	79.98394
213.162643	314.842468
215.176987	676.587585
217.195755	1744.936523
219.176025	186.646759
221.190491	84.023239
227.181519	109.278122
229.198334	124.54261
231.173157	111.970314
231.209564	103.568756
233.19043	131.231949
235.205933	78.945572
239.180359	267.737244
241.193909	160.67926
243.212967	198.329208
245.193253	152.353241
245.226776	303.914612
253.195892	238.711533
255.205002	56.091557
255.212143	419.752472
257.188293	112.490784
257.225006	187.344833
258.234589	157.792175
259.198456	57.160278
259.207092	147.927185
265.196808	107.943565
269.2258	411.088501
271.204498	93.799713
271.24295	308.15155
273.224396	155.428391
281.227417	155.738297
283.240692	256.967041
285.259125	182.556625
295.24292	193.192612
297.221771	94.676308
297.259705	222.307449
299.232605	80.167152
301.251526	105.663437
309.25885	69.209976
312.277344	152.256699
313.253845	89.029305
315.268585	198.215759
323.272797	106.407486
327.268402	210.835907
329.28183	151.289917
335.273285	94.091415
337.286499	179.939697
339.268372	78.02887
349.289307	766.80957
365.322479	145.665283
367.301483	908.578003
405.351776	1219.051392
423.36322	2031.334961
441.37381	810.63324
459.383728	1034.608154
459.409332	54.127468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222406
PEPMASS=459.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panaxatriol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3
INCHIAUX=QFJUYMMIBFBOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222406
SCANS=10923
36.820309	11.0
52.653648	11.0
95.083969	118.0
158.155884	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222407
PEPMASS=357.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niaprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cnccc1
INCHI=InChI=1S/C20H25FN4O/c1-16(23-20(26)17-3-2-9-22-15-17)8-10-24-11-13-25(14-12-24)19-6-4-18(21)5-7-19/h2-7,9,15-16H,8,10-14H2,1H3,(H,23,26)
INCHIAUX=RSKQGBFMNPDPLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222407
SCANS=10924
29.073961	28.271921
42.033825	232.924606
44.0494	287.869171
45.001137	19.232347
51.023041	211.803787
55.054211	676.544861
56.049313	109.5811
70.064621	1504.920288
78.033615	15910.541992
78.042801	101.175629
80.049553	339.845795
86.363129	58.194138
105.044914	416.228363
105.988197	61.86607
106.01873	172.764389
106.02887	125457.507812
106.040924	3880.580811
106.200768	20.167986
106.254189	22.374815
106.327187	318.446625
106.333878	314.08725
106.367691	53.830482
106.593483	47.944908
106.628494	10.032497
106.651482	23.131668
106.757294	25.484783
106.780365	49.113285
106.844559	35.482849
106.883713	46.928741
106.911026	15.459214
106.992729	14.373871
107.164612	45.873425
107.239243	44.600788
107.309547	15.49586
107.539635	37.622612
107.65847	16.637335
108.044395	302.109314
112.112213	69.320053
122.039749	542.07428
123.055031	2498.64917
135.054535	152.403671
138.071518	720.671265
149.070908	13842.901367
149.84729	36.821033
150.338654	34.715343
177.1026	47538.074219
177.111649	72.938431
177.118607	372.232544
177.489334	101.514809
177.647781	44.376797
177.880859	28.660105
178.088348	185.547791
178.114731	63.737705
181.113358	480.398254
193.114182	1047.327515
193.126968	40.693447
207.124191	72.841431
233.140671	67.404205
235.159378	240.636871
357.209137	2190.244629
358.197632	89.955223
1180.305542	61.934418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222408
PEPMASS=458.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZIMILIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
INCHI=InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3
INCHIAUX=MREBEPTUUMTTIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222408
SCANS=10925
44.051094	39.166309
54.032284	41.768974
55.055233	119.226196
56.014656	36.918648
56.049084	138.794205
58.064919	568.283508
66.312576	42.780689
70.065399	792.020569
71.07251	118.561378
73.040184	116.464165
83.070709	43.185368
84.080574	138.695053
85.03862	255.818604
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101.035072	690.914551
101.106514	349.488281
110.096634	62.314724
111.091965	70.545181
113.034538	262.762543
113.107246	474.177429
121.038734	104.744431
126.025589	21.512939
138.994858	232.99173
139.001175	42.860004
141.100159	84.431046
149.014038	738.656189
151.011765	145.107635
154.075943	54.108978
155.081696	455.056915
155.153671	669.462585
184.107117	248.244965
191.02475	155.488953
196.109909	84.828598
198.121262	187.466827
198.16011	403.169586
204.021072	405.017334
210.125977	79.333138
211.006042	14.209179
218.038803	86.381271
233.046555	173.752441
238.145462	50.661457
251.15184	104.264336
253.165955	795.996582
254.172989	29.186647
255.179001	276.522278
259.028381	73.594116
267.167938	75.85968
267.17804	16.389328
288.042328	25.972424
288.052704	586.29187
288.065826	57.653969
304.047455	181.310669
316.046814	116.174255
358.080383	42.054432
358.096466	1079.961548
360.085388	28.509279
401.135864	202.204117
403.134003	31.010775
458.196228	3950.124023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222409
PEPMASS=302.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLURADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCCSC1=Cc2ccccc2Oc2c1cc(F)cc2
INCHI=InChI=1S/C17H16FNOS/c1-19-8-9-21-17-10-12-4-2-3-5-15(12)20-16-7-6-13(18)11-14(16)17/h2-7,10-11,19H,8-9H2,1H3
INCHIAUX=LEBFQNREPOQDII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222409
SCANS=10926
21.197672	46.21191
34.956928	34.84074
44.049721	21.992863
49.2813	27.014845
56.048927	56.955002
58.065643	740.152039
90.038826	304.717316
139.003799	40.002655
144.040085	52.146484
156.645905	45.454174
165.071213	103.290741
170.053757	238.123886
171.062012	49.25935
177.071762	12.099933
179.0495	51.178711
183.061707	91.190964
185.077606	69.34919
198.056046	24.35738
198.071899	21.303337
198.987213	62.617512
198.999084	37.69978
199.032013	34.157341
199.055359	54779.246094
199.072723	543.720032
199.4655	87.296837
199.474396	70.910347
199.549408	13.937664
199.83017	14.635901
199.889603	15.198205
199.908844	16.393675
199.920517	13.108094
199.975555	23.518562
200.016006	16.405914
200.144073	13.297062
200.154602	41.56311
200.178116	21.751503
200.29364	15.675791
200.35228	15.333033
200.39772	28.778679
200.709641	16.235336
200.834076	18.598274
200.955978	16.883429
201.267914	13.362069
201.393692	11.030329
209.077484	86.031822
213.070084	102.568298
215.031952	121.886604
216.037521	46.889301
243.027496	821.601257
243.064926	79.599907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222410
PEPMASS=366.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Timegadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(NC(=NC2CCCCC2)Nc2nccs2)c1
INCHI=InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)
INCHIAUX=SQVNITZYWXMWOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222410
SCANS=10927
25.314772	11.0
29.761814	11.0
37.309834	11.0
39.272877	11.0
42.912598	11.0
49.171104	11.0
60.605335	20.0
70.280365	11.0
83.085716	221.0
96.972183	11.0
100.002136	161.0
111.52404	11.0
126.011635	226.0
127.222069	71.0
142.065262	179.0
159.088715	553.077026
167.247025	11.0
168.068619	142.0
180.574966	11.0
184.074142	139.0
184.086792	3935.832031
184.786545	25.0
185.111206	12.0
188.226959	11.0
200.264862	11.0
209.0905	20.0
229.049316	11.0
264.066528	11.0
266.161316	252.0
266.168335	163.0
267.06488	135.883194
267.071594	579.116821
267.209961	11.0
269.824768	11.0
324.568237	11.0
350.074982	20.0
351.133667	11.0
359.756134	11.0
362.071533	11.0
400.190887	11.0
452.441559	11.0
461.709076	11.0
486.770905	11.0
488.935608	11.0
495.990021	11.0
506.496674	11.0
557.828979	11.0
574.239929	11.0
581.24646	11.0
635.212585	11.0
656.33374	11.0
657.718628	11.0
662.173035	11.0
678.388794	20.0
710.387146	11.0
812.434875	11.0
866.506836	11.0
900.566467	11.0
912.672791	11.0
924.363281	11.0
927.173157	11.0
981.371521	11.0
999.183899	11.0
1013.933167	20.0
1018.679749	11.0
1024.824707	13.0
1216.383911	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222411
PEPMASS=553.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merestinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Nc2cc(F)c(Oc3c(-c4c[nH]nc4)cc4c(c3)cnn4C)cc2)c(=O)n1-c1ccc(F)cc1
INCHI=InChI=1S/C30H22F2N6O3/c1-17-3-9-23(30(40)38(17)22-7-4-20(31)5-8-22)29(39)36-21-6-10-27(25(32)12-21)41-28-11-18-16-35-37(2)26(18)13-24(28)19-14-33-34-15-19/h3-16H,1-2H3,(H,33,34)(H,36,39)
INCHIAUX=QHADVLVFMKEIIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222411
SCANS=10928
63.023785	59.125469
65.038246	65.797493
78.033485	80.988976
91.046097	35.303474
92.048965	309.802734
93.034302	34.188686
95.637711	17.258749
106.02935	127.421654
109.044411	85.402344
115.05793	44.982071
121.044533	27.526537
122.039139	145.312134
127.052948	79.318352
133.0448	391.525269
135.116196	110.603577
136.055511	350.593994
142.052521	52.440987
146.038834	87.155136
146.052078	63.612316
147.059555	857.574951
147.06575	116.203468
154.065689	144.689606
155.057816	31.970034
156.069046	51.704964
157.078094	35.51424
158.071487	43.533913
158.354263	40.180183
159.061172	208.480713
160.062027	95.257492
162.072906	37.862251
169.454895	30.325237
174.071472	646.964172
174.08493	31.959101
175.054749	92.726845
182.059601	17.539906
184.057648	114.869629
185.061447	105.024414
185.081512	219.1595
186.0672	166.442474
187.062469	26.998268
196.052856	61.436417
198.053329	307.081726
199.057571	23.777502
201.059998	38.904366
202.066269	1221.771851
213.071579	55.074005
213.07814	497.650177
215.039551	34.544758
229.848679	24.161608
229.905838	20.079708
229.982986	23.35453
230.002625	20.998493
230.01825	39.118267
230.03801	94.232506
230.061447	68415.148438
230.079651	786.970093
230.148804	26.509165
230.164993	11.99126
230.200241	10.322856
230.254944	21.831984
230.287811	18.56209
230.315628	17.025589
230.480316	17.705545
230.501968	54.388111
230.511139	48.937504
230.875595	24.78269
230.916672	22.100113
230.933289	15.634299
230.97139	18.721294
231.047989	59.380089
231.076859	51.803299
231.096634	17.72024
231.186829	31.589306
231.249023	17.057812
231.258087	12.468285
231.306915	20.174711
231.372086	39.775372
231.384384	11.879943
231.400681	14.136989
231.449112	12.213453
231.507248	21.456234
231.69754	10.313501
231.712616	12.087634
231.767105	13.370793
231.787781	31.202179
231.860077	12.572274
232.023926	14.031837
232.058914	57.333641
232.207275	12.463695
232.244659	10.460265
232.299881	16.973488
233.002533	18.223076
233.690918	10.983308
248.072037	1693.390381
248.093689	42.619038
307.098022	10.075141
322.084717	26.141178
337.079346	53.202534
535.169678	2846.427002
535.194031	54.122299
535.203613	41.186974
536.346863	16.479979
537.172363	28.170626
553.17572	60.039749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222412
PEPMASS=281.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL152586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222412
SCANS=10929
21.851324	28.826872
39.023891	46.936874
46.068123	13.481769
53.038826	65.185059
55.054279	3035.419434
55.065239	39.198071
57.057007	350.841248
65.037567	29.95001
72.080719	5571.543945
72.084908	128.973892
72.090836	31.574358
72.370781	16.001991
77.038376	95.530411
79.053261	31.630209
81.069572	44.926617
91.054474	505.003632
95.048508	218.097855
107.049049	110.712151
119.049103	268.55835
123.044235	480.6315
136.075363	913.811462
147.043945	101.842155
165.05545	170.474472
182.080688	169.019547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222414
PEPMASS=394.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGS-27023A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)N(Cc2cnccc2)C(C(=O)NO)C(C)C)cc1
INCHI=InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)
INCHIAUX=BSIZUMJRKYHEBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222414
SCANS=10931
24.744671	11.0
51.022514	496.245178
57.070107	71.205101
63.023785	112.542297
64.030128	553.43988
65.038597	4768.877441
72.080223	641.896667
74.060143	411.937653
77.038506	14632.110352
77.048279	103.777985
79.041054	1137.800537
79.053818	1975.750854
80.050285	540.910095
92.025513	4444.45752
92.049179	31282.017578
92.059952	88.465118
92.327415	23.24102
93.045647	176.26535
93.700935	10.612051
93.787949	10.387949
94.064957	2792.363281
95.048538	965.78186
95.059113	87.058174
105.044426	344.888977
107.04882	11275.271484
107.060333	2947.909912
107.074127	112.380531
107.575615	17.043337
108.043007	82.532791
108.059753	182.69339
109.076469	391.641724
110.060013	1254.21582
119.060036	2787.04834
123.04393	7964.900879
124.062073	104.612053
125.059143	1294.095215
125.071205	1553.516602
134.097443	119.207184
135.055313	4612.899414
135.794617	21.628969
147.05452	221.263275
155.015884	197.169174
161.106094	202.361526
163.122604	5213.006348
171.011093	18081.09375
171.027298	76.0858
171.801056	40.621552
172.010925	399.692474
183.069733	102.783318
184.07695	215.937668
199.100571	153.402786
200.107147	383.357819
223.133118	202.945084
242.08371	973.809875
262.049652	171.472534
279.081146	1598.437988
281.069336	156.563385
333.126465	2569.617676
394.142731	540.543945
847.966125	10.387949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222415
PEPMASS=497.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darexaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1
INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222415
SCANS=10932
479.206665	145.161407
497.209839	202.679703
497.218323	220.404526
497.237946	21.784132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222416
PEPMASS=475.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darexaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c(NC(=O)c3ccc(N4CCCN(C)CC4)cc3)c(O)ccc2)cc1
INCHI=InChI=1S/C27H30N4O4/c1-30-15-4-16-31(18-17-30)21-11-7-19(8-12-21)27(34)29-25-23(5-3-6-24(25)32)28-26(33)20-9-13-22(35-2)14-10-20/h3,5-14,32H,4,15-18H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=IJNIQYINMSGIPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222416
SCANS=10933
25.207859	12.134113
33.634689	35.271339
42.034279	53.164032
44.049889	323.029236
51.350746	28.178591
58.065342	419.273163
70.064827	656.000732
70.685059	17.717813
72.080856	3607.927734
72.090034	15.972706
77.038673	773.410339
79.054024	37.095798
82.065102	157.294067
83.060081	43.191532
84.067314	145.111359
84.080338	361.980804
84.409836	17.018509
91.055267	189.412964
92.025696	65.899117
96.079727	87.698349
97.075531	56.576435
98.095955	282.91864
99.090477	124.65799
105.023994	61.877018
105.033165	12939.973633
105.044968	112.239319
111.091599	246.610397
112.099663	1438.77356
117.05941	64.489655
118.041214	295.46344
118.06488	640.059509
119.0495	374.738342
119.076988	97.126572
131.049225	303.193604
131.072357	141.666199
131.778442	37.508411
132.045029	2091.515869
132.080948	365.147766
135.043488	1762.99707
146.059647	2687.816406
146.096756	352.397491
147.09024	22.149073
148.075439	1432.132446
149.251221	31.321796
149.361038	34.894753
158.096542	112.126328
160.075424	1167.334839
160.100266	78.344933
162.091904	707.015625
174.092407	204.155701
174.113937	226.313431
174.946411	11.509261
189.102631	1750.077515
189.113281	70.07428
189.13739	52.481457
216.856613	61.492531
216.944656	14.062521
216.985703	17.046053
217.073425	30.954109
217.092545	119.203804
217.110184	28.479624
217.133789	72611.445312
217.152145	667.673035
217.257034	28.541151
217.491989	57.60664
217.561554	51.99469
217.569412	66.915192
217.836411	21.474947
217.898605	15.551751
217.961548	24.970943
217.973877	17.240788
218.012466	23.956657
218.127411	84.486214
218.241135	26.95178
218.405563	58.281105
218.594864	28.742785
218.609863	15.084784
218.757446	27.316002
219.037766	21.874855
219.098312	41.853912
418.178284	78.193108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222417
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Bomac-btp [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc2c(cc1)OCO2)C1Cc2c(CN1)sc1ccccc21
INCHI=InChI=1S/C20H18N2O3S/c23-20(22-9-12-5-6-16-17(7-12)25-11-24-16)15-8-14-13-3-1-2-4-18(13)26-19(14)10-21-15/h1-7,15,21H,8-11H2,(H,22,23)
INCHIAUX=LJJLQEVGMKLKNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222417
SCANS=10934
51.023182	419.373505
65.038628	186.947449
77.038284	5857.795898
77.049118	26.166819
79.054344	4404.819824
79.065109	76.026566
85.038895	329.05545
105.033081	3042.784912
105.044426	217.031265
107.050148	259.322906
107.340576	15.882124
108.052513	43.194717
117.06945	441.369293
128.062546	1315.204956
134.941559	39.377708
134.975174	40.903709
135.015198	80.215752
135.043961	77089.414062
135.058273	653.677795
135.06781	11.286134
135.216888	38.426029
135.259598	17.517399
135.287064	27.599232
135.382477	64.864532
135.389908	78.447052
135.468628	28.392643
135.621506	32.486427
135.726501	15.865395
135.802658	15.125581
135.938843	28.121
136.018723	11.178963
136.211823	33.338669
136.396637	59.872639
136.5625	10.254071
136.613556	15.882124
136.997498	16.762369
143.073578	109.058426
145.090042	76.935158
147.024963	79.021706
150.054611	184.221939
154.064453	87.40052
155.072449	305.277496
156.080612	115.882683
161.041733	4243.652344
161.055603	53.666134
171.026382	414.095001
173.02916	564.526428
173.042053	68.153877
186.036957	840.552795
188.052841	8666.647461
188.065598	109.297997
189.048294	68.137917
190.068161	80.282257
199.022141	60.927589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222418
PEPMASS=342.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GTX-758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(F)c(O)cc1)N(c1ccc(O)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
INCHIAUX=FBCQEUMZZNVQKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222418
SCANS=10935
27.74095	11.0
32.861462	11.0
47.213001	11.0
49.555115	11.0
49.905109	11.0
57.014076	222.0
63.941528	11.0
71.010384	110.0
72.756088	11.0
77.299393	11.0
78.864853	11.0
80.047844	169.0
83.0289	1311.0
83.038841	22.0
85.016975	22.0
92.24292	11.0
97.065002	119.0
108.045273	106.0
109.028664	110.0
110.039574	89.0
111.024643	617.0
111.046875	214.0
111.671715	47.0
139.018387	5898.0
139.03215	657.362061
139.037445	53.637939
140.069809	39.0
140.814316	43.0
143.241974	12.0
143.535355	11.0
152.946335	112.0
159.054688	11.0
167.084579	11.0
174.072937	119.0
184.044312	74.0
202.071472	65.0
203.070694	205.0
205.0802	70.0
210.446259	21.0
230.060669	94.0
242.475632	11.0
249.677002	117.0
267.877899	11.0
342.092133	198.0
342.30191	20.0
356.142853	11.0
382.764862	11.0
400.304016	11.0
453.738708	11.0
455.03772	11.0
474.225616	11.0
480.071655	11.0
504.744995	11.0
525.144714	11.0
538.225403	11.0
556.953918	11.0
568.893066	11.0
583.156433	11.0
583.4599	11.0
588.204041	11.0
602.089233	20.0
612.446106	20.0
622.405273	11.0
697.734924	11.0
706.875183	11.0
754.675964	11.0
779.329407	11.0
801.441772	11.0
839.51709	11.0
897.194946	11.0
933.323914	11.0
964.948425	20.0
986.889832	11.0
1060.997437	11.0
1077.555176	11.0
1096.965088	11.0
1143.60144	11.0
1145.025269	11.0
1155.145264	11.0
1173.365845	11.0
1180.521362	11.0
1277.609375	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222419
PEPMASS=519.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=139088-45-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N(CC(=O)N(C)c2ccccc2)C(=O)CNC(=O)Nc2cccc(C(C)C(=O)O)c2)c1
INCHI=InChI=1S/C28H30N4O6/c1-19(27(35)36)20-9-7-10-21(15-20)30-28(37)29-17-25(33)32(23-13-8-14-24(16-23)38-3)18-26(34)31(2)22-11-5-4-6-12-22/h4-16,19H,17-18H2,1-3H3,(H,35,36)(H2,29,30,37)
INCHIAUX=ZDOYTKRSYALDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222419
SCANS=10936
33.107826	40.132187
56.013691	125.206032
78.04657	12.58973
93.057091	189.911545
108.060394	115.412056
108.080498	2720.797119
110.295677	16.560591
120.080894	109.359947
121.053658	191.270889
132.080582	108.245132
136.062866	72.415512
136.075775	21804.818359
136.089462	260.22403
136.56987	15.239079
136.907928	14.31455
137.253128	29.498541
146.058121	146.921539
148.073853	120.161842
150.094437	25.510004
158.06012	444.837219
163.084457	115.724312
164.072418	63.218918
175.08638	3647.915527
176.069565	100.938782
183.085205	79.311729
193.097656	634.668457
193.105148	31.170216
194.082535	29.941526
203.080887	434.253021
204.064743	131.209824
219.075974	657.274719
220.075485	33.964626
220.422791	17.868349
221.09201	5770.909668
221.101868	40.251892
222.13504	54.140675
239.100769	72.405334
247.073074	239.415527
249.086899	2144.357178
251.628937	10.060567
271.144165	1825.10498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222420
PEPMASS=318.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amorolfine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1
INCHI=InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3
INCHIAUX=MQHLMHIZUIDKOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222420
SCANS=10937
26.921658	11.0
37.007294	93.638641
39.022999	181.819458
41.038597	434.373199
43.039066	106.903526
43.054199	1005.781433
43.059765	63.542442
55.054329	383.471588
56.049309	106.939636
57.070827	58.253304
58.065151	337.784424
59.048309	393.94101
69.070328	99.433571
70.064972	425.240906
71.084946	637.624939
72.080284	106.819725
77.038803	223.192947
79.054459	402.832397
81.070183	173.554565
86.095482	208.663437
88.074158	181.361633
91.053703	1285.740601
98.095879	2524.788574
98.102951	115.843437
98.839561	20.843439
102.090981	90.0
104.061035	293.505524
105.069809	5509.79248
105.083054	42.976017
105.967194	17.048235
116.060822	90.96389
116.106079	871.615723
116.114052	111.662628
117.070023	2348.881348
119.084503	826.168945
130.12204	1275.244385
131.084351	176.626251
132.093033	3129.052002
145.100525	108.361359
146.108231	220.156555
159.117905	116.397736
161.132233	4037.332031
175.149673	127.638374
203.17894	291.397461
295.829712	10.542171
318.279175	7812.765137
668.2005	10.542171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222421
PEPMASS=416.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-50560 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(CCCC)n1
INCHI=InChI=1S/C24H29N7/c1-3-5-11-22-25-23(12-6-4-2)31(28-22)17-18-13-15-19(16-14-18)20-9-7-8-10-21(20)24-26-29-30-27-24/h7-10,13-16H,3-6,11-12,17H2,1-2H3,(H,26,27,29,30)
INCHIAUX=LRZYXWIVLLNUPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222421
SCANS=10938
20.317265	47.761993
77.038719	772.811829
79.053345	484.660889
80.049332	665.292236
80.06131	56.114685
94.303734	11.598825
94.339386	28.143967
97.063179	86.127861
104.048119	112.225479
117.057289	66.007156
129.040771	87.263588
129.044937	385.311859
130.037338	36.899078
139.055069	96.023506
139.111115	379.210693
140.048386	380.03241
142.458862	20.018087
151.054108	245.749405
152.061707	562.903259
152.118393	41.044159
153.069443	1173.751953
154.06572	56.647053
163.054108	160.651794
165.07048	586.735413
166.077545	133.194931
167.082123	107.244911
170.854309	40.469109
177.047729	29.165932
177.055771	81.229424
178.065262	1310.985474
178.077347	653.695251
179.063629	147.413422
179.085892	52.57869
180.080765	6551.181152
180.092041	145.403763
181.074585	137.526886
181.506882	11.744509
182.165115	4144.344727
182.173508	168.316956
183.161118	52.548306
190.06546	1824.609253
191.059906	33.895115
191.072784	448.684296
192.068054	1296.848511
192.080185	2136.148438
192.087433	56.84203
192.092514	44.752968
193.545227	11.069016
196.076706	127.470306
205.076813	1115.555786
205.094894	31.694807
206.083527	2437.209961
207.034515	51.978245
207.074387	111.42234
207.091919	41033.308594
207.108078	348.068604
207.349945	12.08406
207.517334	17.42646
207.865524	12.520366
207.951385	11.943729
207.957626	15.790389
208.04631	26.284412
208.063889	67.106522
208.115997	53.643959
208.217041	17.130117
208.257858	13.390995
208.275314	34.497772
208.512558	16.747448
208.5354	12.028048
208.627441	17.534899
208.747696	19.014513
209.199921	20.971451
235.097427	719.983887
373.238586	1587.836426
387.244232	144.330582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222422
PEPMASS=297.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bermoprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)Oc1c(cc(C(C)C(=O)O)cc1)C(=O)C2
INCHI=InChI=1S/C18H16O4/c1-10-3-5-16-13(7-10)9-15(19)14-8-12(11(2)18(20)21)4-6-17(14)22-16/h3-8,11H,9H2,1-2H3,(H,20,21)
INCHIAUX=REHLODZXMGOGQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222422
SCANS=10939
62.083294	10.372086
165.092865	38.884064
166.078003	119.74353
167.694168	10.372086
195.081299	363.49057
209.089066	82.907059
221.093567	388.909302
223.111877	1444.755371
237.579895	10.627914
251.106949	357.351318
297.107819	52.070267
297.115936	103.977005
813.061707	13.720856
998.905884	10.372086
1058.093628	10.627914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222423
PEPMASS=553.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-356036 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NS(C)(=O)=O)c1ccc(S(=O)(=O)c2c(S(=O)(=O)c3ccccc3F)cc(Cl)cc2)cc1
INCHI=InChI=1S/C21H19ClFNO6S3/c1-14(24-31(2,25)26)15-7-10-17(11-8-15)32(27,28)20-12-9-16(22)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14,24H,1-2H3
INCHIAUX=BQYPKXDCTROOHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222423
SCANS=10940
123.041435	49.227299
264.097137	28.686197
364.185638	36.33765
458.98761	58.335133
553.387878	16.13452
553.994873	2440.268311
555.991028	1210.685425
585.525513	13.43598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222424
PEPMASS=549.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-356036 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NS(C)(=O)=O)c1ccc(S(=O)(=O)c2c(S(=O)(=O)c3ccccc3F)cc(Cl)cc2)cc1
INCHI=InChI=1S/C21H19ClFNO6S3/c1-14(24-31(2,25)26)15-7-10-17(11-8-15)32(27,28)20-12-9-16(22)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14,24H,1-2H3
INCHIAUX=BQYPKXDCTROOHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222424
SCANS=10941
41.856289	10.268567
82.943489	64.098137
111.00441	63.800709
119.048424	136.65979
127.000725	55.617973
158.991302	86.581215
166.078079	61.902905
170.052887	345.643219
178.076752	130.685928
190.938492	98.772736
218.018158	287.284393
252.984436	56.25671
316.949768	1104.901855
318.947449	340.67453
332.946167	855.549377
335.765289	16.596989
340.969818	637.906433
340.985504	74.898201
435.978699	40.552425
437.006653	440.923096
439.006439	177.761887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222425
PEPMASS=509.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222425
SCANS=10942
41.038361	190.70636
43.017838	6982.039062
43.024784	165.920929
43.054111	372.739258
45.033398	92.301811
55.05352	114.32132
67.05336	186.617386
69.033356	225.432449
71.049324	1105.03479
73.028328	263.085632
77.03878	261.321472
79.053635	312.151703
81.068161	183.057846
91.054199	936.644714
93.069527	571.246033
95.049637	105.722168
95.085999	296.285919
97.063141	98.264519
101.022957	1622.990967
105.070213	820.677917
107.049698	227.866257
107.084694	689.029846
109.044914	125.934265
109.065552	303.685822
109.101151	91.142151
115.053078	332.307007
117.068565	510.84967
119.048378	126.639503
119.086044	781.808533
121.064667	5916.897949
123.079597	306.746338
128.061295	128.93103
129.069611	558.022827
131.049622	49.541222
131.083633	302.241913
133.065079	482.534119
135.080139	1976.005493
137.060822	98.577179
137.07579	190.817596
139.05632	340.114777
141.069702	339.730164
143.086533	294.206421
145.064285	1175.599121
145.101425	240.378601
146.052551	71.997955
146.07193	123.867577
147.080383	1430.25647
149.076569	109.355217
153.071075	138.614304
153.091187	218.038483
155.086487	115.394669
157.064255	153.705719
157.098694	114.821869
159.080566	606.066956
161.059036	130.660599
161.077271	360.193726
161.097519	132.909851
163.058624	110.44532
163.073883	247.613754
165.039032	149.952591
165.071121	710.368896
167.087372	219.781799
169.065506	655.081665
171.060318	165.591873
171.079407	1321.873901
173.095963	361.110382
175.090759	200.291428
177.070404	118.856544
177.089172	146.920364
179.050446	154.821899
179.086136	679.16687
183.081116	358.102905
185.059891	197.634354
185.097153	352.953827
187.074677	145.160187
189.071533	947.547424
193.099915	91.761063
195.080276	547.672363
197.092331	183.022522
201.090012	125.50518
205.066971	134.211105
205.083908	94.766876
205.101166	172.796692
207.079071	310.703278
209.096954	398.464203
213.091675	175.006149
217.102066	172.609787
219.079086	239.287857
221.095825	402.122284
223.11113	250.966965
225.092178	476.157806
225.127686	133.951157
229.101868	100.44381
231.117599	170.531097
233.096558	118.292213
233.132553	476.262054
234.105499	194.768753
235.111801	576.383972
237.126297	250.535248
239.087891	103.489662
239.108444	65.029785
242.11113	120.482346
245.093307	135.049286
245.131241	89.2071
246.102982	688.445007
247.145752	149.005356
249.128006	473.554413
251.106445	249.813751
251.142181	346.181183
253.124481	323.509186
257.131073	382.5495
259.112152	717.480225
261.126404	3128.080322
263.105682	493.597046
263.142517	1633.914551
265.107513	129.103348
265.160004	227.013565
273.128113	179.696198
274.099213	139.646301
275.1427	2407.783936
277.122986	273.614105
279.138184	2388.69043
281.135559	210.884171
282.159241	135.578125
283.148712	482.936859
285.128143	892.036865
288.10788	95.579758
288.113953	399.019562
290.130096	635.812866
293.13562	126.07473
293.154205	1205.626831
295.131561	99.266426
299.142181	354.467621
303.137604	1632.685059
309.150757	125.759598
310.133514	96.614952
311.164948	350.265442
313.161591	110.148323
321.147552	947.814026
323.144257	1149.716553
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339.157074	677.837402
341.146423	135.675797
341.156189	391.78302
345.148834	109.765114
359.166687	212.846786
361.161682	103.463943
363.154266	176.228973
379.173767	160.536499
383.166351	162.777374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222426
PEPMASS=531.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=difluprednate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3
INCHIAUX=WYQPLTPSGFELIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222426
SCANS=10943
145.491379	10.702331
301.442505	10.702331
423.157349	432.722687
531.217224	795.451965
598.487427	10.297669
610.100708	10.297669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222427
PEPMASS=436.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-3030 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(Cc1cc(OCC(F)COc2c(C#N)cc(Cl)cc2)ccc1)C(=O)O
INCHI=InChI=1S/C22H23ClFNO5/c1-14(2)30-21(22(26)27)9-15-4-3-5-19(8-15)28-12-18(24)13-29-20-7-6-17(23)10-16(20)11-25/h3-8,10,14,18,21H,9,12-13H2,1-2H3,(H,26,27)
INCHIAUX=QICKBMIIFBKLBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222427
SCANS=10944
39.028175	104.0
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132.056824	1337.230713
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156.044403	85.0
157.050995	751.0
157.064377	1227.377197
159.118073	84.0
161.059555	204.0
162.011734	74.0
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164.027054	1453.023438
165.009689	773.0
166.005646	2841.395508
166.024933	398.725708
168.002655	378.0
174.008682	94.0
175.075165	10244.0
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176.044983	86.0
176.051239	91.0
177.059021	632.0
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183.037857	91.0
184.015717	381.0
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192.038483	86.0
192.047195	89.0
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212.027756	844.0
214.022491	241.0
227.059357	90.0
269.133789	84.0
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286.043915	112.0
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328.066406	92.0
328.080627	90.0
330.071625	1368.257202
330.089294	108.0
331.057343	79.0
348.08139	3012.938721
358.065033	482.0
437.197906	100.0
1161.698975	136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222428
PEPMASS=465.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-13774 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3
INCHIAUX=XHUSUTDNSIBJDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222428
SCANS=10945
21.270823	11.0
31.415569	11.0
35.173206	11.0
50.814583	11.0
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72.322678	11.0
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123.040794	110.0
124.282585	11.0
124.408684	11.0
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133.213165	11.0
149.220505	11.0
151.94957	11.0
155.407425	11.0
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170.520859	11.0
176.478699	11.0
203.227386	11.0
206.065094	32.0
249.329666	20.0
268.72171	11.0
273.687714	20.0
309.855499	11.0
310.585815	11.0
312.11557	11.0
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315.161285	44.0
321.654724	11.0
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485.621124	11.0
502.911743	11.0
534.26825	11.0
607.047607	11.0
614.531128	20.0
648.311035	11.0
667.632202	11.0
675.789551	11.0
696.374817	11.0
749.541626	11.0
792.290833	11.0
801.761902	11.0
816.21759	11.0
829.517273	11.0
911.306763	11.0
1230.248901	11.0
1278.530151	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222429
PEPMASS=483.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-13774 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)OC)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C25H32ClFO6/c1-6-20(30)33-25(21(31)32-5)13(2)9-15-16-11-18(27)17-10-14(28)7-8-22(17,3)24(16,26)19(29)12-23(15,25)4/h7-8,10,13,15-16,18-19,29H,6,9,11-12H2,1-5H3
INCHIAUX=XHUSUTDNSIBJDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222429
SCANS=10946
43.018047	391.153351
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260.11853	1379.587891
261.090485	100.52005
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263.143951	129.598312
265.159637	1708.612061
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270.107025	165.449814
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293.153412	3076.05127
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303.137634	1473.638184
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323.143646	123.142014
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331.126038	256.460114
335.165771	645.425903
339.115753	234.809082
355.169342	235.573502
357.127136	122.586464
371.139404	146.758362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222430
PEPMASS=477.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Panaxatriol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
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INCHIAUX=QFJUYMMIBFBOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222430
SCANS=10947
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383.332458	27.686188
385.308777	174.768448
395.36377	138.372375
398.348694	47.675854
405.351257	2124.52124
423.362885	2749.557617
441.374451	1303.117065
459.382202	1246.665771
871.488586	10.344956
1097.19397	10.344956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222431
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elarofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1
INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222431
SCANS=10948
44.037548	161.004028
55.045425	109.939903
56.041012	469.492767
67.04821	67.236099
68.042351	38.660038
79.049004	63.844921
80.045242	65.401436
82.05983	80.197052
84.076889	2478.686035
91.050636	58.874928
93.06768	125.354462
95.083221	251.503296
96.077293	166.909851
97.062698	134.422501
100.072723	71.577065
106.062515	82.974228
108.042793	285.08313
108.066452	172.679688
111.090149	119.298004
112.073959	879.419922
112.109421	111.642937
122.09523	887.176147
123.078743	65.880035
129.103165	154.778748
130.085693	100.917839
132.044754	32.303841
140.106506	2703.284912
140.125854	14.845423
150.053619	193.523224
167.081436	1967.200684
249.124832	109.253387
251.177292	82.655693
260.139954	123.950127
278.149841	5562.65918
278.163086	25.917292
400.221375	62.490292
417.250183	905.137085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222432
PEPMASS=341.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222432
SCANS=10949
41.025162	114.0
42.69453	11.0
69.063377	69.0
78.966743	11.0
79.049438	348.0
86.020203	73.0
96.078979	431.0
98.097656	104.0
113.102402	120.0
114.090096	67.0
120.043716	611.0
136.061188	127.0
137.04863	94.0
137.068863	288.0
147.092667	91.0
161.14537	11.0
205.137512	144.0
209.161697	218.0
209.167496	118.0
227.168427	95.0
237.812515	11.0
241.391098	12.0
322.243927	104.0
324.169647	69.0
324.390228	46.0
326.892853	48.0
340.262482	71.0
341.203796	173.0
548.166748	11.0
606.11853	11.0
634.958557	11.0
978.238831	11.0
1289.58252	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222433
PEPMASS=470.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162388 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)
INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222433
SCANS=10950
44.000275	128.613205
44.037407	610.738403
45.021263	464.001862
56.041203	289.31665
58.057049	1088.601196
70.059174	280.640808
72.075279	2097.594727
74.091339	130.467972
84.077042	364.075348
86.09285	15498.360352
86.098839	75.965111
86.105232	99.529221
99.101349	132.031158
100.109634	8298.273438
101.035477	98.604713
103.0522	260.555298
111.001152	147.383926
125.019058	398.000122
137.014572	152.946213
138.994217	567.717102
139.029938	1001.849304
140.991455	269.052002
141.026611	93.655281
168.025177	353.182281
171.005798	336.839569
231.039139	63.38821
257.053986	473.692383
285.041199	47.178566
286.045441	60.303139
291.074371	150.658783
310.053467	52.416264
311.060944	76.569084
313.077881	97.143715
316.033356	96.230606
318.061554	538.623901
333.025726	106.831764
334.04715	82.858772
336.040161	222.352737
344.077057	280.300232
351.047577	279.207855
353.014374	134.569565
353.03006	3093.729736
353.055878	128.911041
354.044464	48.614742
354.074036	141.27243
355.028503	653.601868
361.07547	129.265488
362.088776	1385.420166
365.036652	78.980339
366.034271	150.692841
369.060974	487.551544
377.048798	562.408142
379.048645	417.407806
381.059967	3079.844727
397.055847	24660.095703
397.077148	132.939056
397.666077	31.934483
398.523224	20.658209
398.651611	39.762573
452.138824	556.686157
453.124023	168.882233
470.127655	110.928459
470.145233	12151.686523
470.170532	121.567337
472.168091	122.059303
472.638306	41.362843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222434
PEPMASS=369.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PERINDOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)
INCHIAUX=IPVQLZZIHOAWMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222434
SCANS=10951
39.037399	15.300867
41.025734	77.495232
42.021038	91.99662
43.006214	26.295776
44.037598	942.493164
45.021866	716.905579
45.025585	66.152008
46.017303	23.21394
53.028069	35.627621
55.045532	1985.047119
55.04995	56.584427
56.01796	14.450434
56.035023	27.148642
56.041061	6856.133301
56.045918	52.397915
56.627102	11.283688
57.025295	29.331877
57.059734	38.496986
59.041527	32.907211
67.236481	23.705437
69.063919	1137.349243
69.070358	51.186459
70.059502	464.233612
72.075516	3222.034424
72.0839	41.945236
73.05954	1273.25354
73.072273	12.517796
73.081581	34.664848
74.018768	1112.487671
74.023071	56.664387
79.05014	212.965866
81.065971	728.132385
95.082733	20.233187
96.077934	38.794018
97.098564	60.267941
97.926598	27.209196
98.008728	51.775543
98.035431	19.623512
98.047188	23.777063
98.05687	11.617785
98.071098	18.919079
98.080193	24.559326
98.085587	20.737877
98.093979	32980.367188
98.105347	242.742371
98.183746	11.716413
98.233467	15.584832
98.81089	10.973241
98.831764	10.864251
98.97081	15.499456
99.09153	94.042122
99.599434	15.763298
100.10923	112.842667
101.057312	49.804794
102.052856	143.257355
105.067421	25.921169
107.08419	104.058708
116.105164	157.952866
124.111183	1516.702271
124.118004	33.195278
130.085373	230.883011
135.078842	43.493
144.100739	442.55484
144.137863	77.309311
150.131439	18.556519
152.106644	113.986664
168.101715	59.77549
168.105453	16.556538
170.108337	31.03203
170.117401	3516.082764
170.125977	49.745815
170.131592	17.535919
172.133118	18182.539062
172.14801	68.360512
172.96814	18.899567
173.062744	13.347464
173.108047	12.111863
173.15004	10.800539
173.325897	13.204951
173.468597	13.253002
173.527374	13.943179
173.630325	19.773949
173.934586	11.42609
198.1129	44.172955
224.167892	56.254551
249.196411	67.194313
295.20224	1133.074585
295.21283	20.344324
369.240021	152.422836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222435
PEPMASS=510.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TT7PL9XFE2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
INCHI=InChI=1S/C27H32FN5O4/c1-35-22-17-21-25(24(26(22)36-2)18-4-6-19(28)7-5-18)20(29)16-23(30-21)31-8-3-9-32(11-10-31)27(34)33-12-14-37-15-13-33/h4-7,16-17H,3,8-15H2,1-2H3,(H2,29,30)
INCHIAUX=IHSGHTLNHSMKII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222435
SCANS=10952
42.021015	229.784821
45.022377	158.954681
56.041538	97.292534
70.009163	24.765507
70.022842	5110.991211
70.029892	107.266083
70.033112	70.958305
70.059074	62.462086
72.040054	69.362808
82.064529	36.210777
84.077461	215.435379
86.054489	12.759449
88.072388	132.799667
99.091225	62.791897
113.069588	51.579311
114.053314	4947.266602
114.06179	34.429569
114.072983	103.805504
143.083038	88.340889
171.112701	710.755432
281.075867	75.070305
298.114197	24.890898
312.117554	39.459301
313.115906	63.884686
314.128052	98.7052
324.115417	88.377243
326.123749	52.371017
327.135834	71.076805
327.147461	42.29026
335.119324	44.92075
338.131805	125.284691
340.109741	238.248749
340.147125	408.198853
352.141663	49.469776
352.157196	49.806236
353.144073	26.598532
354.124023	92.363007
354.160858	421.086975
355.179016	34.706509
366.1203	59.78698
379.157959	37.256378
380.124207	42.870796
380.174255	128.962479
380.178925	92.415237
381.173431	148.497513
381.186737	35.322723
389.139954	47.002113
390.128815	49.891422
395.15155	1693.644531
395.184418	62.546196
395.190521	337.236694
397.195923	55.710972
407.153412	309.783997
408.164886	42.597218
408.170685	132.779129
422.564575	27.399603
423.155121	41.030682
423.182922	16941.466797
423.209625	27.166622
423.459351	12.755363
423.493744	28.770906
424.609192	23.428204
425.125458	13.578323
425.257324	10.035541
425.69931	22.305889
494.222961	30.431721
495.227783	278.891541
510.148346	62.457371
510.22168	47.547272
510.251343	37686.851562
510.27887	354.390747
510.945801	12.378227
511.27829	66.522202
511.314728	15.685427
511.506989	30.555534
511.564819	26.440228
511.620575	22.570972
511.654236	17.813999
511.89679	25.13061
512.123901	24.160002
512.17041	20.297941
512.260498	947.212341
512.310974	49.36636
512.532715	12.536923
512.603394	19.163954
512.665527	11.526249
512.696533	46.292175
513.073303	11.475817
513.149292	10.125563
514.044067	25.000711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222436
PEPMASS=280.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp 12177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1
INCHI=InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
INCHIAUX=UMQUQWCJKFOUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222436
SCANS=10953
39.009258	344.314484
40.840061	38.375477
41.020157	15.725564
41.025543	636.92395
50.005379	77.659355
51.013588	109.331291
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55.008835	104.927094
56.040951	6061.529297
56.046146	115.985016
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57.040901	91.884628
57.049721	164.361542
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66.027573	343.277069
68.042931	214.610031
74.054863	6104.176758
74.063728	34.439095
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78.029114	892.164917
78.041122	73.556572
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80.045135	3293.872559
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92.046028	974.058472
93.04213	142.432175
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101.036301	53.930496
104.046661	370.485779
105.03215	46.504829
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107.058258	826.554321
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116.048325	1525.917236
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119.059227	725.84906
119.07148	392.070709
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120.042259	238.535706
121.03907	1663.279419
121.048157	80.29895
121.075111	132.034698
122.022606	350.998871
122.060272	56.075756
123.054489	2399.818359
123.066246	43.594959
128.048752	288.355255
131.059402	320.981812
132.042816	409.282379
133.038696	3681.728271
133.047485	151.299957
133.075043	2123.713623
134.022202	596.128662
134.05957	421.794067
135.054031	1408.065674
136.039627	117.97596
142.053101	65.12915
143.059418	622.129272
144.042984	351.661346
146.047165	316.348389
146.059479	1416.490356
147.066162	376.50827
148.037933	76.77668
149.034302	415.457672
149.070786	576.395447
151.040375	91.379135
151.049927	6963.722168
151.063934	65.67244
159.055771	205.493607
161.034424	2582.931641
161.046463	501.81488
161.057022	26.896431
161.071182	5248.446289
161.094589	40.295788
163.049835	810.363037
171.055557	588.570618
172.03981	253.72319
174.042969	817.246521
177.066193	4669.077148
177.07959	17.354057
187.049011	65.507446
189.053436	65.521881
189.065903	21893.783203
189.082062	104.748489
191.019241	14.038369
206.093292	837.018555
207.077057	551.161194
224.103012	4692.527832
224.116669	81.552986
225.096329	28.359894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222437
PEPMASS=464.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222437
SCANS=10954
26.744293	57.787651
32.921818	46.215973
37.291428	78.720314
43.005184	60.826431
51.013462	331.410217
54.024799	245.103958
55.04567	48.7756
67.047424	84.908226
68.008553	39.263412
70.05912	36.729038
77.033119	90.045624
78.029602	1780.508911
79.013504	213.037674
79.017395	51.753014
80.045631	116.088455
82.061012	380.233398
86.372704	93.380165
91.047806	59.130859
94.062462	76.291412
96.066841	63.800076
96.077934	79.253662
106.00322	70.825958
106.026833	6782.544434
106.039268	71.806305
106.065109	135.379028
108.067093	75.412193
108.078926	3002.418945
109.073547	116.506866
111.090179	7562.001953
111.107124	47.724289
112.08786	79.352013
114.069962	63.344276
115.052711	103.211647
122.058907	405.040924
123.090988	43.168194
124.037514	309.416656
124.098831	238.948761
132.042801	32.031345
138.055161	285.031891
149.906158	32.895405
150.043823	118.695564
150.054535	31858.814453
150.068359	247.547028
150.2995	31.768728
151.074036	46.537308
152.070724	268.130463
152.078445	61.611549
153.044678	10250.524414
165.066269	338.987915
169.076035	794.453857
171.046753	59.752789
171.055222	3856.433105
171.074326	99.525902
176.069611	265.951477
177.067383	69.150078
179.059097	149.607895
179.082031	741.126465
179.094559	74.005516
191.082306	61.29985
196.999527	53.719833
197.018768	35.4202
197.047806	80.953697
197.056198	68.798019
197.071136	180414.328125
197.087753	4673.447266
197.195847	89.856476
197.211548	31.374241
197.478699	247.400269
197.48735	294.198975
197.789612	41.613911
197.866028	32.572815
197.911316	41.856026
197.9832	41.383968
198.034012	35.381565
198.191101	81.038925
198.250687	29.250353
198.349808	45.551765
198.402664	42.202942
198.411224	45.516151
198.45282	33.002842
198.833542	35.336571
202.0867	113.524101
205.097076	572.104004
206.101425	57.617496
214.087067	88.692207
217.096512	121.698875
219.113342	5782.506836
219.131058	76.609581
226.09639	528.966431
231.113953	382.947906
247.132889	351.926514
251.116806	65.543983
274.155243	200.25946
278.128784	4488.007812
293.138641	987.835144
294.147614	2400.207031
294.161163	255.052505
295.143677	150.145798
298.139771	49.212383
346.119659	888.91217
347.121826	320.7211
427.177277	259.671234
443.195618	38.476612
444.113403	77.774887
444.202911	45476.945312
444.227448	422.574677
445.167755	36.346626
445.230072	88.038651
445.584167	32.857899
445.787018	42.928356
445.821503	37.110298
446.289215	45.041798
464.210022	1251.026733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222438
PEPMASS=486.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222438
SCANS=10955
111.090744	128.211777
150.054276	88.442116
187.047073	98.953407
197.071228	966.607544
444.204041	1147.43103
445.22049	27.716293
466.187103	1704.192627
486.192932	284.19986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222439
PEPMASS=356.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=succinylsulfathiazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
INCHI=InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H,14,16)(H,15,17)(H,18,19)
INCHIAUX=SKVLYVHULOWXTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222439
SCANS=10956
36.99234	99.003082
44.968189	215.113083
45.021366	208.40184
49.235699	91.625015
51.013878	148.755936
53.029213	175.065735
55.009247	4953.311035
55.020111	377.84726
57.979141	1829.833984
65.032158	12471.280273
68.33297	10.318675
72.992867	2206.103027
73.023209	3851.339844
77.034401	471.252594
78.029442	416.260986
80.045219	1867.50061
80.055092	103.864517
81.029373	227.733627
82.060898	935.684143
83.008835	141.482254
91.051079	2402.406006
92.046692	12178.174805
92.055344	199.727661
92.741035	39.933681
92.905991	27.417963
93.030876	3653.248779
93.041573	94.019615
94.062584	913.749268
98.998528	240.36644
99.004013	168.954803
100.006531	13216.228516
100.018959	83.199692
101.005341	393.082916
101.021187	7748.563477
101.789932	28.839289
102.031013	96.786743
103.050644	205.213882
104.047523	1725.553955
105.029686	248.201965
107.716759	85.496437
108.042656	25265.595703
108.05439	353.374023
108.078056	71.935211
109.099442	30.002956
110.058083	9800.894531
116.050461	138.424393
117.056366	2603.050781
118.055138	168.410446
118.063759	4996.015625
119.048431	104.82328
120.043274	885.153259
120.079903	557.301636
122.059418	509.048676
128.047333	295.208954
132.043594	3424.470459
133.052063	661.296082
136.074051	738.502502
140.016434	1293.683228
144.047134	155.056335
146.050766	61.101284
146.059784	11541.262695
146.081924	39.207767
156.011398	7443.356445
156.019867	95.297966
158.00563	45.084198
162.962982	859.283997
164.07019	2289.570801
174.055313	2752.818848
176.071243	543.913879
192.06575	25224.21875
192.082779	68.051834
202.061249	1337.187988
208.059402	196.917282
220.069763	202.360336
220.078125	80.900009
222.023331	241.256271
238.016037	344.279266
240.033936	183.124985
256.027496	6371.88623
258.022705	169.22789
272.048859	240.711746
310.029144	81.756035
338.027191	1350.657715
356.037903	550.631958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222440
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methacycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2
INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)
INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222440
SCANS=10957
44.037682	186.738358
46.053883	709.138855
55.008968	216.793213
55.044815	120.531921
58.056965	2000.199951
58.064484	70.259201
68.042839	107.550407
68.990768	153.86557
70.05912	397.916077
72.038017	191.724289
74.055542	84.214798
83.008476	1024.758179
84.041626	87.57412
86.057808	609.332886
98.057419	5001.307129
99.005287	142.031265
100.072517	137.104782
109.026619	749.009644
111.006256	89.990692
123.005646	325.052399
124.072739	56.121166
125.021805	618.248901
126.054436	1049.300049
129.070557	89.946693
137.023224	329.151825
139.00174	100.580582
139.027298	129.156464
142.05159	77.905861
145.065109	671.252625
151.001328	341.034027
152.03331	169.704681
152.07019	348.895447
153.019623	382.771088
154.050201	1670.389648
163.00238	65.4823
165.042557	22.423437
166.996918	158.591354
171.077866	70.180595
173.059814	110.319099
174.06633	270.730103
178.998184	349.234833
180.06723	389.200195
183.079178	111.750168
187.075714	357.340546
196.060349	83.133995
199.039291	229.799942
201.054596	8195.817383
204.249924	12.605088
208.061737	895.466614
211.075806	231.974045
213.055069	1363.961426
223.07666	196.658752
226.071472	3075.63208
229.051117	229.459
236.060425	98.825508
239.033707	132.735641
239.069336	1064.318237
239.084473	42.187599
247.074493	114.044662
249.052567	157.500977
253.051163	81.027412
257.045044	570.477783
257.076935	168.127945
267.065918	832.033203
267.073212	145.794296
270.049561	91.000511
283.059509	1070.1521
285.075317	81.16227
291.066162	417.111389
295.053894	189.633667
295.062714	193.728851
297.077942	76.026001
308.134979	36.141991
309.077087	486.112732
311.05191	89.921669
312.119293	72.186211
317.045624	87.000801
319.06131	462.242157
325.071075	355.533844
335.055847	1527.707031
337.072327	1881.672607
337.090942	86.947746
350.045135	93.892632
353.065979	163.471161
362.104431	197.124451
363.051605	1508.248291
365.066132	1017.431763
379.106018	106.359673
381.060547	3875.951904
408.108154	1343.771606
408.128296	131.375549
426.1185	7500.467773
426.137054	93.254799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222441
PEPMASS=465.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methacycline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2
INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)
INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222441
SCANS=10958
43.005772	63.10574
430.083801	81.937881
448.100739	219.260666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222442
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222442
SCANS=10959
22.994045	12.0
31.208624	170.0
31.215651	41.0
31.261337	42.0
40.67062	84.0
42.021572	96.0
59.094654	86.0
65.031174	91.0
70.903168	12.0
77.034218	229.0
83.055344	509.264404
91.051437	3084.0
91.056793	165.0
91.061287	134.0
91.601257	84.0
92.879463	33.0
98.270416	118.0
104.047462	3326.0
104.053543	94.0
105.032906	274.0
105.041245	84.0
106.063965	187.0
114.996155	44.0
115.052467	1153.0
115.060173	96.0
115.424377	48.0
117.056824	70.0
117.068169	2727.0
117.077217	62.0
117.74437	33.0
117.827896	44.0
118.729828	46.0
118.77433	23.0
129.018799	47.0
132.043411	870.0
132.053253	31.0
153.068695	80.0
159.068604	86.0
165.068787	174.0
167.074585	91.0
167.084244	299.0
176.06398	92.0
178.076599	71.0
179.088852	114.0
182.096191	3417.477539
182.104843	175.0
182.114975	87.0
182.24852	54.0
182.836319	24.0
183.363373	23.0
186.372238	28.0
191.073624	121.0
195.117752	339.0
208.108521	49.0
210.09108	1644.317261
220.3414	37.0
221.118423	53.0
238.122665	5275.0
238.154129	28.0
239.335968	14.0
239.532822	57.0
457.507172	11.0
577.910889	11.0
1017.385742	11.0
1111.72998	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222443
PEPMASS=372.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nemonoxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)
INCHIAUX=AVPQPGFLVZTJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222443
SCANS=10960
39.008854	200.33989
41.025356	208.492828
55.045689	494.486755
67.047874	164.764801
69.063889	679.704346
70.05912	79.305145
78.029877	109.005562
79.049355	284.097015
80.043587	104.3741
81.066147	1116.958618
82.060867	223.950562
94.061882	124.112
96.078247	183.005417
98.093788	144.63443
102.043205	104.033318
106.025528	95.558731
110.095383	80.459061
116.048935	115.569145
117.055695	177.273453
119.059059	130.639359
119.071953	79.662186
124.111694	100.963791
130.062943	200.629654
132.045197	222.706329
133.050751	228.874115
142.050217	101.997665
143.07164	235.676971
144.045273	146.582611
144.067017	90.709869
145.050339	191.967972
155.059204	91.750175
155.07132	81.101486
156.064056	218.747238
157.050339	115.558823
159.068375	208.810089
160.036575	160.211411
160.06076	227.611526
168.079056	76.995789
169.076508	569.597656
170.047745	208.848343
170.059555	254.664352
170.07753	131.836151
171.069473	104.093765
171.107529	114.165321
172.039108	163.016617
172.062546	208.100388
173.081741	74.344025
174.054306	219.335693
175.063339	116.780548
182.061111	191.358582
182.095383	72.445953
183.091934	236.28772
183.104889	109.7836
184.061844	299.153381
184.075775	450.614136
185.071793	583.030823
185.088669	160.587738
186.042191	97.469299
186.05484	116.053787
186.080872	118.487808
186.089691	189.39827
187.02597	71.478905
187.049362	282.179138
189.066788	254.369034
189.113586	202.070786
195.090424	110.233925
197.070969	1021.78949
197.084885	74.102905
197.107895	178.047409
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251.117371	452.257355
252.09256	81.830734
252.158264	88.770912
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253.133835	5253.64209
254.069534	110.636688
254.098602	355.55127
254.148544	121.163345
255.112427	3510.955811
265.133057	955.298706
267.113403	2241.459961
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270.137329	674.14856
278.141235	350.433014
279.149536	4473.329102
281.093353	552.846985
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281.127747	3277.324219
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294.135712	455.962067
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295.144226	3961.324463
296.104034	96.718765
296.116516	927.93866
296.15152	7720.086426
309.124054	70.676094
311.156219	106.783211
311.175446	15868.973633
313.119965	90.201164
322.131439	241.840942
324.146179	282.750031
337.154694	2060.762939
340.142792	219.799896
354.174866	137.784912
355.165649	8944.691406
355.184998	205.3004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222444
PEPMASS=392.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L001641 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)
INCHIAUX=XSOXUIXLUNBLJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222444
SCANS=10961
37.277744	127.0
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165.06073	102.0
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174.069	77.0
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175.075516	9322.207031
175.090851	205.0
175.098328	97.0
175.674484	36.0
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176.245331	30.0
176.846359	38.0
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193.049957	9295.058594
193.069641	87.0
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208.564194	12.0
220.569931	51.0
220.618912	96.0
221.080872	17248.0
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222.678925	38.0
278.982544	32.0
374.116913	736.439636
376.108154	64.0
391.886749	50.0
392.128479	441.263733
1260.862915	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222445
PEPMASS=519.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atecegatran metoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1
INCHI=InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)
INCHIAUX=XSNMGLZVFNDDPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222445
SCANS=10962
79.016357	58.062092
285.132416	28.728703
447.081451	38.370953
467.084564	68.858955
472.085541	85.910347
519.121826	212.67984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222446
PEPMASS=359.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222446
SCANS=10963
43.005478	1483.471313
53.029247	347.164307
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55.045174	844.381287
65.031448	209.81662
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117.068527	963.946167
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239.142136	944.43689
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281.153778	521.614807
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292.144806	299.208618
293.153107	780.878052
295.170654	414.976746
297.152924	143.77449
313.183502	126.785019
323.165771	340.612152
341.174835	90.527916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222447
PEPMASS=497.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atecegatran metoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1
INCHI=InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)
INCHIAUX=XSNMGLZVFNDDPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222447
SCANS=10964
56.040966	1595.056519
56.049335	45.008091
66.039925	53.301823
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118.062309	531.283264
120.07885	204.280823
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131.069824	116.91848
132.04303	427.316223
132.067474	13662.818359
132.081467	85.475243
141.011871	117.092773
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150.011948	97.985245
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163.101059	138.624191
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180.111206	50.971054
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246.121048	54.378777
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295.04541	86.34774
317.051666	346.733032
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404.099121	40.98645
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451.133087	637.248657
453.13147	358.464447
497.139526	864.732544
499.134735	184.500458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222448
PEPMASS=420.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terflavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O
INCHI=InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3
INCHIAUX=VQTYZZPDAFGNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222448
SCANS=10965
22.605066	62.963505
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281.081909	369.216339
317.12088	106.548195
335.128082	117.991051
336.136353	57.013786
420.212524	83.635002
420.221497	41.294327
421.220673	93.890259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222449
PEPMASS=579.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3922841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
INCHI=InChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)
INCHIAUX=UCIXIQRCAGGOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222449
SCANS=10966
77.033997	3023.364746
79.050507	67.619057
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91.062012	102.993858
93.067223	2353.418945
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103.051414	795.350281
104.915672	107.351295
104.993065	126.36171
105.02005	100.991486
105.031769	85285.039062
105.043846	2584.823975
105.068085	903.84082
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105.334534	196.934723
106.063774	80.903404
107.047485	335.423859
115.052124	85.262405
117.057259	57.872341
117.068451	217.86441
118.06424	1500.157715
119.048416	274.139465
119.065819	68.856369
119.084137	658.198547
120.026619	66.533974
120.05648	75.579796
120.079689	62971.195312
120.092957	1129.531738
120.397476	81.756653
120.40435	84.32431
121.064316	215.514999
128.048187	210.29895
129.068726	185.386383
130.063934	483.36496
131.048386	1698.526001
131.059372	69.73922
131.086212	94.395241
132.04303	59.895924
132.080383	285.612183
133.064758	182.41684
135.080093	478.49057
137.106049	121.384262
144.080673	216.576477
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146.059357	1427.510132
147.080505	85.749763
148.075912	298.015839
149.061493	114.245239
149.095306	73.870819
158.059631	118.392082
159.068085	2075.450684
159.077957	61.865433
159.086273	58.731861
160.065262	71.517448
164.107544	255.457886
164.112228	60.06131
165.071198	58.713703
167.086075	343.58432
168.088882	60.61594
172.075134	633.97052
174.08934	137.872955
175.07518	108.154274
175.086929	838.779175
176.107651	187.184906
177.110336	57.613644
178.076324	63.621941
179.086945	78.249611
180.091583	84.672813
181.101196	507.664795
193.065277	60.778782
193.101944	77.672897
195.081955	346.842987
195.116058	65.116013
205.100998	212.638123
206.103912	90.901443
207.117935	184.897964
208.110153	280.827087
209.096252	194.138168
220.111954	60.884766
221.090775	87.155922
221.095825	158.296326
222.103226	69.757874
222.128174	528.133301
223.112198	157.894867
223.139084	64.923599
224.106857	90.514198
224.110672	262.088806
225.107819	77.34256
225.127731	187.178421
237.115875	101.87999
249.126144	153.176254
250.122711	7407.052246
251.142838	557.821411
265.143066	82.025024
266.120972	63.083931
266.154266	776.512878
267.149231	9202.520508
267.159241	114.783836
268.104248	63.000809
268.13327	25331.693359
278.114563	65.832825
284.17514	80.07
284.17981	119.900398
285.175598	63.478104
292.134277	102.340065
293.137878	115.440193
295.126282	129.749084
295.137909	126.294624
296.128998	2226.398682
296.141357	98.78791
296.151672	75.393845
341.144318	64.976997
342.151672	166.401093
343.155823	69.381981
354.187683	74.183136
368.201477	3029.228271
370.180115	2584.98877
385.22876	313.15036
386.229248	111.66658
396.195648	132.958267
398.169556	112.967239
398.174713	199.681396
399.179657	77.844452
413.221863	2245.793701
414.210876	167.958145
489.251495	71.905418
489.258423	85.67926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222450
PEPMASS=506.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omipalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1
INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222450
SCANS=10967
81.04052	72.366104
123.052643	74.907364
154.064072	100.36969
180.081696	34.618382
181.076187	23.865526
191.065643	48.606899
206.073029	77.445686
207.079803	308.919525
208.087753	618.05011
218.070709	52.348209
230.069901	31.044624
232.085083	88.290985
243.094925	40.80582
244.091171	19.41412
245.094269	26.396431
249.091003	53.712631
250.090302	35.635921
250.099228	413.367096
255.088409	120.008026
258.096405	75.430099
259.096802	71.097038
270.100403	99.660553
272.112701	30.612514
274.098236	428.476471
274.109222	97.986
283.09903	422.710266
287.101166	56.761639
287.108521	37.084904
288.11441	33.021492
289.104767	205.173248
298.108429	327.866211
299.035828	19.795366
299.105072	56.247643
299.116455	11269.554688
299.132416	88.613747
300.097076	26.446772
300.134766	49.755527
300.143951	108.418495
300.777679	13.260782
301.106995	488.350739
301.53537	14.430802
302.106018	87.028259
311.09317	80.908768
312.10144	183.768661
313.107605	212.959015
328.074158	71.134209
328.10083	54.369946
328.119537	18632.597656
328.141205	157.492966
328.677155	12.082142
328.906403	10.08034
328.988525	22.038586
329.11496	231.802689
329.140167	88.993835
329.146606	24.906685
329.177612	19.482788
329.371826	13.908298
329.521942	13.32833
331.125397	47.547741
442.146545	63.09343
506.038879	37.709652
506.109344	10343.391602
506.135071	159.916916
506.157776	26.23526
508.106049	221.258713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222451
PEPMASS=528.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omipalisib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1
INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222451
SCANS=10968
299.111847	21.472586
351.107147	34.876255
528.091858	117.041504
528.099121	17.634256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222452
PEPMASS=328.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tranilast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C=CC(=O)Nc2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=NZHGWWWHIYHZNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222452
SCANS=10969
23.954044	86.0
28.704491	74.0
31.726233	184.0
43.006214	148.0
45.021839	199.0
50.989735	101.0
51.01442	105.0
52.993752	70.0
55.008373	307.0
55.044502	75.0
57.024048	204.0
63.017479	78.0
65.031403	301.0
66.035851	109.0
68.990944	241.0
69.026825	129.0
75.016724	139.0
75.190979	72.0
76.02607	234.0
77.033958	4969.0
78.042946	386.0
79.05011	5534.0
79.055618	183.0
81.065979	233.0
85.820724	86.0
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89.035233	2386.0
90.050842	98.0
91.051048	12103.799805
91.063126	165.0
92.021965	285.0
92.05928	3541.171631
93.026367	98.0
94.03894	205.0
95.045418	417.0
95.297394	91.0
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102.043968	3779.716309
102.058807	160.0
103.05233	7931.46582
103.058662	194.105392
103.816551	77.0
104.059868	501.04071
105.031364	7249.349609
105.046082	142.0
105.068069	3207.0
107.047119	448.0
115.051506	694.0
117.03228	1930.0
117.068024	144.0
117.143509	92.0
117.995041	101.0
118.039703	4663.84668
118.056473	112.0
118.882195	98.0
118.935287	105.0
119.047943	14062.0
119.055412	368.0
119.062241	145.967331
120.020325	126.0
120.061218	199.0
120.066788	94.0
121.027328	130.0
121.051521	194.0
121.063126	386.072479
122.035141	535.0
122.841484	109.0
124.057831	106.0
129.033081	117.0
130.040436	1170.0
131.057281	109.0
132.056335	14551.072266
132.065887	430.0
132.074921	94.0
132.479553	95.0
132.926453	62.0
133.027557	11236.0
133.036942	66.0
133.076797	92.0
133.089478	120.0
134.080658	115.0
135.081543	816.0
137.059662	341.0
138.061783	156.0
145.029327	348.0
146.036057	1143.696167
146.949829	101.0
147.043243	5106.80957
147.060287	86.0
147.781128	130.0
147.981674	75.0
148.051407	17148.587891
148.702866	72.0
149.241714	64.0
158.034164	481.911774
158.050079	92.0
158.346405	65.0
160.052338	5340.216797
161.025772	191.0
162.03183	120.0
163.075104	29701.169922
163.086853	141.882355
163.093399	260.0
163.137299	65.0
171.30954	63.0
175.038773	193.0
176.047028	1933.0
190.06543	110.0
191.058304	122.0
191.070343	71896.484375
191.086563	523.59729
191.273407	66.0
191.660294	131.0
192.149796	67.0
192.517593	79.0
193.080154	192.0
196.075409	68.0
221.07872	82.0
237.113052	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222453
PEPMASS=351.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222453
SCANS=10970
39.006641	12.943505
58.952229	95.189331
77.033852	216.25795
79.017876	66.171364
79.050018	447.723206
91.050858	779.219849
91.059616	62.129139
93.065758	75.657135
102.043808	76.392365
105.069695	80.139183
106.063431	1216.590576
107.062531	68.732147
108.078705	115.87751
110.998428	193.312775
112.994766	55.002769
115.052315	1296.350464
115.059082	53.971287
116.04792	451.187531
117.069038	50.015442
129.00885	106.200531
132.081543	155.373474
134.05925	5007.0625
134.99884	71.992851
136.004761	190.594818
136.075531	138.446869
136.97345	65.968384
139.003906	209.424377
140.050812	112.308067
142.064316	3741.913086
142.078079	11.75747
144.960251	111.686043
146.060135	33.881401
146.975159	298.244202
149.08371	591.371338
160.075912	724.791382
166.006424	80.379311
167.014404	568.515625
170.974716	250.269257
172.955719	2415.844971
172.969864	173.107132
173.987762	3312.195801
174.592529	28.772829
174.952591	573.642151
175.98407	578.853516
198.97052	177.694473
218.096268	145.712753
252.058136	118.21917
255.059265	40.218544
264.034607	1978.3479
266.032898	579.029236
270.068542	130.467102
288.016968	66.706596
288.034241	6605.837402
288.05481	85.659561
289.104309	19.050135
290.022095	36.58662
292.036591	32.633705
306.044312	9522.525391
306.055328	40.098476
306.064453	51.167126
308.052673	185.270401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222454
PEPMASS=373.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222454
SCANS=10971
171.065903	150.655441
373.048096	207.607224
375.045746	110.704407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222455
PEPMASS=500.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222455
SCANS=10972
58.056797	43.135307
72.039253	81.109772
81.029205	63.268566
99.043419	162.227661
100.109337	58.758812
110.059601	54.258259
114.127663	115.746185
147.026001	28.582247
149.020554	235.737839
175.021561	481.707123
182.152069	585.381775
215.012772	368.375092
236.162445	40.858864
250.18132	100.918518
254.172913	201.727402
254.177979	109.391975
268.190521	55.247623
308.183838	2392.111816
308.195007	111.853249
308.206543	52.479511
341.045074	2658.501221
341.063873	39.360828
500.207123	7289.004395
500.234314	55.57016
500.246399	42.612858
502.022858	18.058908
502.093781	15.298923
502.19165	41.280907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222457
PEPMASS=478.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222457
SCANS=10974
41.025406	452.092804
43.00547	217.020691
43.041718	474.47821
44.037766	1285.619751
45.021786	830.859009
45.027531	49.971371
53.029366	1425.512207
55.008682	636.021606
55.045727	384.758575
56.04134	117.332291
58.057018	495.718872
58.061771	106.974136
59.041527	64.460617
67.04821	64.492805
69.027443	231.32959
69.064384	229.816559
71.043335	254.875214
71.07962	385.10318
72.038315	103.156944
73.059792	861.253967
80.044937	130.91301
81.029205	3467.160156
81.035126	158.739395
81.040581	57.077488
81.065765	274.622406
83.044952	372.401215
84.07917	115.697327
85.061699	164.614624
86.092751	59.618481
92.045731	67.017258
95.082848	86.035187
97.098328	81.437027
98.056946	171.152878
98.09153	79.84481
99.041344	15360.581055
99.047249	48.562302
99.696358	35.691742
99.898132	22.471912
100.109909	3444.553223
100.866592	13.602896
103.051559	119.363304
108.042747	471.700653
109.026428	786.307922
109.06089	84.991699
109.100266	71.969673
110.058228	2020.400024
111.036621	21.956934
112.074112	139.641754
112.076836	87.045868
115.051376	50.772392
123.115753	49.913708
124.07428	156.261948
126.092072	224.079453
126.127136	214.457657
127.037788	3850.478516
127.053116	856.016479
128.061005	7103.60498
128.070679	33.464054
128.142395	3581.134521
128.149078	38.428898
129.082214	117.478119
131.048325	357.6586
138.054489	1328.994629
138.090836	526.270752
140.104752	170.3797
145.065292	249.480408
147.025848	3616.092041
149.020966	19.601974
151.112305	126.420837
152.071533	56.07098
152.105774	135.072403
154.123703	250.254654
155.05986	246.140228
158.152359	224.357605
160.169556	5485.188477
166.086212	2635.16626
168.140076	36.060505
170.117508	63.688042
175.021042	22420.191406
175.034302	219.732056
176.113998	15.996419
177.016968	401.076233
179.105927	43.942863
182.154785	522.191467
184.097153	1651.911865
187.022217	15.946538
191.015564	70.511589
193.031784	5712.969727
193.047974	27.260223
194.043686	36.773506
194.05513	44.092834
196.132904	197.526138
196.170914	220.405334
208.167999	180.196533
210.149658	291.526733
212.127975	81.684235
236.16423	887.398376
240.195236	1294.734253
254.174988	11699.931641
254.195938	37.425922
268.190735	6275.641602
268.211945	59.79874
301.053467	45.860115
376.121368	119.745544
402.1716	18.553776
428.189178	377.495026
432.221832	693.410034
446.199249	9745.045898
446.22583	127.14669
460.216705	513.65387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222458
PEPMASS=358.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indomethacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222458
SCANS=10975
59.294094	120.334869
75.018089	383.060394
86.997261	186.647079
93.03009	342.339355
110.997742	16188.94043
112.994888	2280.56665
129.009521	2491.413574
131.006638	348.669739
138.973114	70.986435
138.993713	43158.125
139.00621	6771.582031
139.749008	35.986431
140.165787	70.232292
140.990906	5932.364746
159.06665	339.994019
174.090515	985.081665
202.085129	96.039215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222459
PEPMASS=380.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indomethacin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222459
SCANS=10976
20.78134	11.0
43.654774	23.0
80.098656	11.0
248.133408	84.0
381.264191	58.0
782.956909	11.0
1052.566772	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222460
PEPMASS=540.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW678248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222460
SCANS=10977
43.005184	68.44249
123.041176	61.518932
150.009644	48.125462
152.004608	118.172981
156.986008	54.803535
239.128036	68.990128
295.153809	53.251968
305.991608	108.953712
439.042572	40.828556
440.045593	190.403061
441.033051	60.313972
540.015137	165.387756
542.019592	65.373634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222461
PEPMASS=466.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222461
SCANS=10978
65.031853	263.062317
91.050812	2339.785156
91.059181	133.67543
229.048096	61.614529
305.048279	206.317673
378.112152	208.757782
391.134705	81.688583
424.120514	320.919067
466.129333	12218.294922
468.565155	33.723186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222462
PEPMASS=444.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222462
SCANS=10979
44.037613	2396.957764
65.032135	1545.558838
90.051628	2707.066895
90.941422	85.876808
91.019516	70.908897
91.032486	382.078064
91.051231	198481.921875
91.062737	6405.140625
91.136574	43.922619
91.253258	20.670809
91.328133	515.901306
91.334152	490.442719
91.52533	16.185535
91.708061	26.432491
91.800941	28.616207
91.819817	68.573776
91.848015	15.652425
91.863876	30.187355
91.907547	26.432491
92.001068	28.406023
92.023529	39.152802
92.189644	52.360054
92.351952	51.639847
92.377975	47.046928
93.274582	40.882866
103.052101	1083.615234
117.069946	145.677338
131.048492	3092.797363
134.035416	301.294006
135.043839	1083.708984
137.040771	377.423676
161.059875	3637.431885
161.935333	15.465325
162.058899	90.300606
165.068802	281.458527
167.085434	1229.276001
173.059479	325.845306
178.074509	87.476143
179.081039	138.524094
189.054733	7409.691406
195.082687	326.129852
201.054947	3125.533936
207.045898	123.620064
207.078445	526.835205
221.025436	454.782593
221.093369	125.853607
222.027222	103.21312
223.042374	6191.96875
223.071136	72.884842
225.089386	470.397339
232.107025	55.588524
235.041824	2429.210938
237.091522	855.216858
238.09436	229.178314
251.10672	139.795395
261.092194	62.976109
279.101624	5550.552246
313.088928	6229.236328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222463
PEPMASS=482.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222463
SCANS=10980
33.660152	11.0
38.949375	336.0
38.954277	137.0
40.947697	123.0
110.1008	69.0
123.038277	104.0
125.021873	132.0
189.70401	11.0
203.104523	104.0
220.138611	125.0
337.160919	107.0
357.412933	11.0
407.241211	47.0
481.600861	11.0
798.484131	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222464
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3
INCHIAUX=PDMMFKSKQVNJMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222464
SCANS=10981
27.256729	88.0
33.041088	52.0
37.920517	42.0
43.004154	104.0
53.029213	58.0
55.010136	245.0
55.04567	131.0
57.02528	570.0
67.04821	225.0
69.064682	427.0
77.032837	122.0
79.049957	1366.0
80.057892	105.0
81.029205	78.0
81.065788	1789.0
83.043785	107.0
91.052223	563.0
91.27726	11.0
93.06662	705.0
95.049149	84.0
95.083321	626.0
96.090256	82.0
96.982277	41.0
97.062431	5295.830078
97.068314	156.169769
97.130829	11.0
98.145889	12.0
98.633553	52.0
103.049774	79.0
105.06797	565.0
105.079887	20.0
107.082893	392.641785
109.063126	4309.0
109.099388	156.0
109.206055	42.0
110.072784	78.0
110.222794	25.0
111.201172	11.0
117.068718	123.0
119.084358	104.0
121.063614	69.0
121.102798	233.0
123.079308	623.0
123.116684	160.0
125.890938	25.0
131.085251	195.0
133.101013	162.0
135.116364	156.0
143.083405	235.0
145.101151	282.0
147.117432	163.0
149.093826	131.0
153.066757	98.0
155.078674	65.0
159.114777	203.0
161.131409	165.0
163.111221	212.0
163.146988	108.0
169.023071	11.0
173.131577	184.0
175.110794	53.0
175.148499	430.0
175.168991	29.0
185.113617	108.0
187.149231	188.0
189.165741	227.0
205.517853	11.0
211.144272	76.0
214.162903	129.0
227.186218	218.0
253.192795	380.454559
254.206741	72.0
267.17926	101.0
271.202515	219.606949
271.208649	108.393051
289.215881	442.941864
449.759888	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222465
PEPMASS=579.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160521 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C30H32F6N4O/c1-18-10-8-9-13-23(18)25-24(17-37-27(39-25)38-22-11-6-5-7-12-22)40(4)26(41)28(2,3)19-14-20(29(31,32)33)16-21(15-19)30(34,35)36/h8-10,13-17,22H,5-7,11-12H2,1-4H3,(H,37,38,39)
INCHIAUX=OZHIVUNJPZMFBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222465
SCANS=10982
39.008381	67.172218
39.009224	199.60321
42.021355	1669.471802
55.045563	11458.705078
55.054741	34.901398
57.037395	50.924057
58.042103	70.079788
69.038559	41.706608
81.065666	111.740059
83.081413	3993.142578
84.040344	1476.356567
84.049095	70.431267
95.082848	76.588402
97.061615	71.849609
98.068214	1264.665527
105.067009	70.09716
108.053558	75.010048
117.056343	82.155067
121.076202	51.661015
123.079811	108.522659
124.050217	232.615616
132.0811	69.303612
144.078156	76.112358
149.080887	96.745903
151.060257	80.059776
159.091827	88.973717
171.089645	48.329319
174.104187	361.449127
182.070465	105.706322
184.086548	226.402496
185.082825	208.743164
186.103241	42.435791
196.087646	97.825668
198.099564	259.8414
199.068802	129.616394
199.098022	4440.360352
199.108826	32.347073
199.119888	70.839417
200.110031	247.036148
202.09079	169.765076
202.098221	1370.767334
211.098282	87.739861
212.103851	44.14278
213.113647	2185.846924
214.134674	126.141861
215.129501	8001.852051
216.113632	881.122498
227.029648	1573.656006
227.092438	786.920715
227.107895	12.489848
239.127747	69.372055
241.109222	332.074219
255.060471	9480.722656
255.07782	25.780807
256.07193	139.172562
281.172455	163.332993
281.180603	88.977081
284.173859	604.704468
295.191193	246.06691
296.087585	1005.007385
297.20163	80.478912
310.1745	64.388313
324.191162	70.132744
338.096161	161.744278
389.161163	62.060017
406.300415	29.039637
409.161926	87.744514
410.160767	34.869244
429.170624	398.372223
449.174896	955.787476
456.151581	118.237282
457.165527	193.654236
458.163452	72.355377
477.172058	368.988159
497.17746	38794.089844
497.390076	10.270018
498.244141	31.516581
498.62381	23.778811
498.64389	27.505333
498.749634	15.78304
499.057373	37.928974
499.273834	19.318874
499.327728	30.385347
499.484467	45.430714
578.507568	30.208952
579.18396	28.965298
579.231812	155.997391
579.255371	48502.152344
579.284058	522.450378
579.790222	39.646557
580.21875	107.516655
580.52655	11.493866
580.739563	31.975407
581.350159	23.091125
581.485413	27.92782
581.531677	12.818419
581.58075	20.14563
581.60553	14.55347
581.805237	24.904085
581.852844	15.47891
581.878296	28.797506
581.953003	25.020245
582.094238	23.427336
582.123535	27.357874
582.343323	16.944715
582.675232	21.622822
582.934692	27.56114
583.135742	22.302839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222466
PEPMASS=341.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222466
SCANS=10983
37.923962	11.0
69.076782	89.0
79.052032	115.0
81.057343	103.0
92.047325	78.0
94.063889	74.0
102.033356	200.0
120.044281	1150.972656
131.072693	71.0
132.043686	218.0
137.070618	710.0
148.099197	43.0
149.626465	11.0
188.109406	13.0
209.168625	39.0
212.296707	26.0
226.19249	75.0
276.144226	73.0
283.122375	116.0
324.16925	293.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222467
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222467
SCANS=10984
44.013046	272.0
49.812305	62.0
54.031834	123.0
77.03875	96.0
79.052032	174.0
83.059128	378.0
83.07917	131.0
91.053566	2504.0
91.537209	21.0
91.604843	30.0
103.60775	11.0
104.048622	1944.0
104.059074	109.0
104.063881	131.0
105.037079	41.0
106.035828	104.0
115.04007	11.0
115.054459	586.0
115.99044	49.0
116.05529	120.0
117.056488	328.0
117.069084	1247.0
117.839821	55.0
119.115143	27.0
120.080444	198.0
132.041458	637.676941
146.097183	92.0
152.611343	62.0
164.0159	135.0
165.069565	134.0
177.051804	86.0
179.088959	100.0
182.096893	1047.0
182.110031	222.0
182.119888	95.0
183.091934	84.0
209.114105	103.0
210.091812	740.0
211.247635	23.0
220.113647	107.0
238.122223	2329.471191
238.137848	120.0
238.816971	40.0
239.237045	11.0
240.136719	83.0
324.407928	11.0
847.157593	11.0
871.206604	11.0
1129.90686	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222468
PEPMASS=470.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162388 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
INCHI=InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)
INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222468
SCANS=10985
43.015476	63.826714
44.011028	254.632172
44.04768	887.631104
45.031063	365.05719
56.047882	191.179337
58.06382	530.075623
71.071259	77.292847
72.079872	2017.597046
84.080132	126.432434
86.061615	80.447304
86.095558	13167.581055
86.10746	100.187782
100.111328	6241.753906
100.117973	126.873993
100.123627	81.662758
103.053925	154.432953
125.019066	280.266083
138.994354	704.901978
139.013092	30.352863
139.031143	584.624512
141.026825	78.77446
168.024826	473.386841
171.004898	121.369232
257.054077	419.903564
275.055023	129.774033
285.049652	433.154022
291.072357	211.963409
310.053833	72.576202
310.064056	125.253181
311.0336	44.541004
318.059509	510.44577
333.022797	163.065842
334.043091	125.309235
338.055542	74.510559
341.066559	63.092381
344.077881	214.178482
351.042175	67.686081
353.02948	2374.333252
353.043823	43.174564
353.06781	43.586868
353.079193	35.158936
354.021881	56.870731
362.087097	1278.863159
367.045959	284.567993
369.062317	434.792053
371.061523	83.179131
377.047913	426.084839
379.03363	92.340668
381.061951	2146.240234
388.166443	47.288864
397.056366	19990.611328
397.085083	24.504101
398.443787	16.003504
399.080414	87.041077
435.108398	125.423569
437.105621	70.942207
452.137604	735.181519
470.14621	9732.055664
471.174438	149.555511
471.20813	33.279663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222469
PEPMASS=369.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PERINDOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)
INCHIAUX=IPVQLZZIHOAWMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222469
SCANS=10986
41.024067	13.441173
41.036964	100.650467
42.0322	36.241299
44.047523	1258.924927
44.051769	88.29026
45.031864	820.567322
46.027096	35.282036
53.036686	20.752115
55.053024	1861.713623
56.048061	7609.688477
59.047829	22.832407
68.04937	50.118168
69.055313	35.259949
69.068771	1622.123047
70.064201	506.234619
70.07444	39.735706
71.083694	35.197697
72.079735	3719.044922
72.085709	36.01128
72.092049	41.655735
72.861954	16.404203
73.063705	1263.55127
73.070572	26.79357
73.086624	59.995468
74.022514	1174.934937
79.054466	152.762497
80.430275	36.378593
81.069031	817.887817
83.048683	69.755562
96.079208	26.249943
97.100533	64.103645
98.056084	56.99905
98.07338	41.843338
98.079834	128.718033
98.088699	43.974068
98.095734	35644.539062
98.107277	348.253876
98.114151	23.821039
98.141312	12.553371
98.651123	20.513212
98.664917	18.795305
98.930946	19.082258
99.092773	128.639053
99.209602	10.660018
99.311272	11.94599
99.436546	12.161717
99.635887	18.774254
100.111298	167.178528
101.059319	43.19426
102.053818	99.191498
105.069824	43.31908
107.083183	45.953701
107.086807	74.383553
116.105492	108.516487
124.111519	2189.11084
130.085663	226.055695
144.102325	422.252106
144.137955	194.543121
152.104813	65.251556
168.105362	52.666351
170.117569	3332.320068
171.111984	24.52696
172.122147	44.85606
172.133179	17115.519531
172.146591	32.13596
172.256424	13.110929
173.152969	11.157129
173.257736	15.911563
174.133041	34.18985
196.13324	25.460686
295.201324	1418.285522
295.213348	47.62027
295.227386	27.572176
369.239502	179.858902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222470
PEPMASS=510.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TT7PL9XFE2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
INCHI=InChI=1S/C27H32FN5O4/c1-35-22-17-21-25(24(26(22)36-2)18-4-6-19(28)7-5-18)20(29)16-23(30-21)31-8-3-9-32(11-10-31)27(34)33-12-14-37-15-13-33/h4-7,16-17H,3,8-15H2,1-2H3,(H2,29,30)
INCHIAUX=IHSGHTLNHSMKII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222470
SCANS=10987
42.032005	519.619812
56.048679	122.422333
70.027733	4825.601562
70.037491	112.890694
70.083221	15.674891
80.048935	51.124905
84.079979	27.573183
88.075287	176.719238
114.054283	4732.458984
127.086456	22.364511
143.080704	68.863388
157.097153	258.604126
171.112625	437.776337
281.070831	85.023148
297.090759	48.444668
297.104065	156.830582
298.099365	70.388611
312.10968	13.489667
313.12207	58.559811
324.116882	19.169701
326.119507	83.926758
326.131378	80.875885
327.137512	75.130608
337.124115	89.447823
338.129364	108.448799
339.135071	90.456604
340.108276	116.871857
340.114838	40.118507
340.145294	582.214966
340.150177	13.118155
341.156616	106.150574
352.136963	91.711906
352.144897	159.634674
353.150635	25.610735
354.162415	338.738342
366.121429	71.936554
367.131836	49.800186
379.156036	66.262947
380.12558	31.059553
380.17514	215.389343
380.19162	37.464245
395.152832	2144.748291
395.18927	237.749817
396.14151	57.538761
407.146698	14.538189
407.15155	279.927399
407.165253	55.746178
408.15918	464.228149
418.04837	18.397835
423.116119	32.786148
423.18335	18123.070312
423.201996	92.497276
423.214111	19.570372
424.210571	31.064884
424.656586	47.094906
424.745728	34.512215
425.193695	226.700592
425.216705	16.461479
425.269775	10.387559
466.227203	17.188234
494.222473	106.439636
495.228638	347.653076
510.046783	35.67123
510.109253	37.62307
510.183502	79.685852
510.217712	158.585556
510.232117	48.484821
510.251923	39489.5
510.278687	415.224518
510.40213	31.626314
510.559814	11.314432
510.742828	18.074135
511.224945	113.283302
511.49115	18.472963
511.611938	20.458319
511.665466	11.873277
511.709229	13.060512
511.77771	49.337276
511.881378	11.453358
511.965698	11.916015
511.982483	20.420551
512.066772	13.452927
512.105164	13.611465
512.121033	21.274832
512.372559	10.209114
512.472473	22.931236
512.580017	15.883093
512.777039	28.270689
513.253113	16.655575
513.401855	18.829189
513.494141	23.545481
513.602966	10.606149
513.889526	10.532743
514.32251	24.950556
515.913269	14.001571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222471
PEPMASS=420.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terflavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O
INCHI=InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3
INCHIAUX=VQTYZZPDAFGNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222471
SCANS=10988
29.481932	33.572556
39.021305	158.088943
41.036957	379.898956
42.0322	86.266045
43.051044	46.04583
44.048386	65.188293
53.037773	32.476688
55.05278	1490.938843
56.048435	1249.389771
57.068844	588.378235
67.053246	403.101257
68.048866	33.515156
69.068878	1763.550171
69.079582	44.595684
70.063309	145.576035
72.079651	1449.859497
72.088463	26.998476
77.037369	58.639225
81.069443	72.724564
82.06443	413.83313
84.079941	14618.500977
84.090363	242.53746
84.098984	55.479343
84.590576	11.784347
85.088234	62.919765
86.094971	343.388885
91.017067	178.791397
96.079849	367.157013
98.09568	692.988281
105.031555	303.656891
110.095993	5173.716797
113.114304	23.949568
119.011902	460.190155
124.111824	255.348312
125.119659	4858.762695
125.127953	47.088772
125.134605	77.680122
126.575272	16.910337
138.128159	143.223007
140.032059	23.951796
140.083145	29.270647
140.132462	47.083389
140.143112	52318.679688
140.157333	283.611389
140.164871	35.456303
140.279617	29.517193
140.487305	29.877474
140.494751	11.652282
140.874786	23.335922
140.882828	38.395267
140.900192	32.194557
140.9104	21.562786
140.996872	14.197768
141.02977	19.849897
141.223053	32.747421
141.257187	15.625647
141.276718	17.121403
141.477036	11.768683
141.709503	14.07539
141.73584	20.880949
141.915024	19.189365
146.999161	74.423836
147.007401	7503.6875
147.020752	82.003647
165.018021	1190.659668
263.070251	5759.47168
281.079956	214.269516
282.083282	37.980709
317.12149	46.742313
335.128052	118.793732
420.218781	206.855835
421.21524	41.012192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222472
PEPMASS=579.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3922841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
INCHI=InChI=1S/C35H38N4O4/c1-2-43-30-19-17-26(18-20-30)22-32(38-33(40)29-11-7-4-8-12-29)35(42)39-31(21-25-9-5-3-6-10-25)34(41)37-24-28-15-13-27(23-36)14-16-28/h3-20,31-32H,2,21-24,36H2,1H3,(H,37,41)(H,38,40)(H,39,42)
INCHIAUX=UCIXIQRCAGGOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222472
SCANS=10989
77.037453	1694.612183
79.053169	83.008301
91.053604	1513.907349
93.069427	1257.195801
93.077995	51.340481
95.048424	110.180573
103.053398	504.630676
103.072464	45.587662
104.956932	45.277386
104.975914	26.87269
105.001816	33.016598
105.015556	49.874287
105.032906	34274.105469
105.044746	437.935822
105.069572	618.848755
105.113655	27.112415
107.048759	145.16243
115.05291	47.047379
117.056587	34.754326
117.068954	104.257774
118.064606	456.784729
118.081291	29.631161
119.04895	116.855583
119.084747	315.081268
120.070351	40.552578
120.08033	23968.894531
120.087975	45.691219
120.093742	186.519073
121.064453	123.071037
129.068741	78.379395
130.063919	222.171738
131.04863	567.168579
131.062485	28.778072
132.080933	245.894562
133.064926	61.833046
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137.1073	61.42551
144.081238	139.800903
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146.060287	824.430664
147.044907	67.642197
148.076004	77.807465
149.058792	69.876564
151.075577	34.306503
158.057831	60.311138
159.067398	829.677979
159.07489	46.523052
161.096329	38.751244
162.096603	31.080893
164.107269	140.485596
165.069839	36.005096
166.076187	33.517883
167.085297	31.79833
172.074493	218.929245
174.092285	90.165298
175.086823	247.172913
176.109924	79.921623
181.101334	234.161682
191.085144	47.210918
193.101517	22.961195
194.067459	38.187836
195.079819	63.481869
202.088364	27.30191
204.102448	22.207855
205.102982	88.2286
206.09494	45.628437
207.118805	69.275726
208.115448	92.536469
209.097885	48.751431
210.100433	26.858635
221.093399	35.000664
221.096359	47.665192
222.128784	281.06546
223.110306	105.398979
224.108017	77.562553
224.114746	63.544037
225.111053	28.552059
225.126831	90.200249
232.112381	20.540874
237.110992	36.580429
238.129959	21.768759
240.158615	24.426918
249.127319	115.85675
250.106415	50.163692
250.114471	24.786747
250.123672	3123.286133
250.139282	49.36372
251.143936	263.033905
252.140747	21.966736
266.153046	351.443878
267.132599	103.110649
267.149628	4391.41748
268.133514	10351.584961
268.175598	20.665371
269.142395	24.50934
269.148529	39.347946
270.132874	31.183271
279.124939	30.483027
284.177307	124.671646
295.129395	62.752213
296.128662	979.639221
296.154846	40.394489
297.139862	30.254374
311.179352	20.592657
342.147461	38.660622
342.153351	26.106194
355.189697	28.7134
368.20224	1413.659424
368.228058	28.339994
370.180634	1411.466309
371.173523	24.241074
372.178894	20.572685
385.227112	201.678497
397.19931	29.574306
398.172913	93.325531
399.180237	44.676521
413.223145	1430.312622
413.240906	37.125141
414.206146	30.940657
414.218597	67.292336
414.234009	38.826046
414.243561	21.99592
425.189453	34.030186
473.231537	26.272287
490.250946	26.312315
490.265137	40.277657
517.258972	27.689098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222473
PEPMASS=417.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elarofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1
INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222473
SCANS=10990
44.047733	34.65546
55.053772	29.404312
56.04784	130.174561
80.048859	57.829449
82.064232	33.467045
84.079956	460.265778
93.069702	78.859009
95.084427	143.875748
97.064209	67.92804
100.075211	77.955688
108.043159	33.116859
108.067421	47.827297
111.079628	18.090424
111.091354	57.706852
112.075256	249.392471
122.096275	403.306763
124.111549	34.073166
140.107056	452.791779
167.08194	627.945068
167.090942	75.272438
167.102127	15.461149
260.137665	27.629553
278.150024	1230.018921
417.250183	186.692093
417.265839	20.098061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222474
PEPMASS=280.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp 12177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1
INCHI=InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
INCHIAUX=UMQUQWCJKFOUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222474
SCANS=10991
38.013409	129.66571
39.021259	479.293976
41.036972	1156.113892
51.021973	119.030708
53.036972	267.609741
55.016483	61.662682
56.048157	5603.820801
56.058662	141.539551
57.032864	143.105042
57.056164	231.373901
57.068592	7100.601562
57.075428	67.750519
58.079918	42.147202
65.038399	147.936554
66.032906	257.202515
68.049072	134.12471
74.058968	6255.84375
74.069023	106.402039
75.069458	157.843384
77.037033	90.309937
78.032753	1293.682739
78.04277	76.449615
79.052521	602.20166
80.048492	3013.503418
89.038132	309.102692
90.032631	296.514313
91.053101	1778.247314
92.048393	552.765747
93.032425	179.889313
93.043449	202.677429
94.02784	585.478333
95.060051	1231.735107
96.043785	218.465759
102.033768	40.382401
104.049026	76.824677
105.033348	124.348206
105.044167	3169.171631
105.053276	203.923828
105.931732	37.506996
106.027786	1472.244507
106.05352	67.95195
106.064255	1605.922974
107.071487	147.327637
108.044174	1507.913574
109.039223	128.385345
116.049347	1539.904419
117.04203	115.064896
117.051186	106.805214
118.029144	50.224323
118.051781	925.613159
118.064735	2673.371094
119.048302	92.211754
119.059692	990.428772
120.044304	113.389915
121.03907	1386.138306
121.075577	319.393799
122.023079	570.347229
123.054955	1933.304565
123.065826	67.844109
128.047897	111.819839
128.051163	165.501801
131.059006	402.96347
132.044342	346.590515
132.050903	89.775787
133.039185	3837.944092
133.075958	1881.530884
134.024185	543.906372
134.036194	139.659637
134.060257	473.794373
135.054581	1988.361694
142.050369	64.889221
143.060455	851.654114
144.042923	496.192474
145.051544	72.858063
146.035568	49.56097
146.049103	327.355988
146.059723	1234.381592
147.068893	367.452393
148.03772	136.925308
149.035034	573.634705
149.071411	777.631592
151.049866	9159.071289
151.059769	132.143356
159.055328	545.786621
161.033875	2885.446045
161.044586	826.74292
161.070786	5764.595703
161.087402	129.202499
162.034241	70.209084
162.063248	24.443432
163.050186	1464.817627
171.056152	473.457428
172.039825	259.564972
174.043411	587.311096
177.065857	6095.987793
189.065643	28184.361328
189.082916	228.620483
189.18869	37.010532
189.4272	27.648523
190.361374	13.562406
190.578125	28.920193
206.09343	992.834717
207.076782	689.779846
224.103607	5994.463379
224.127136	75.229347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222475
PEPMASS=464.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222475
SCANS=10992
51.021763	223.940338
54.03299	101.222923
78.032822	1058.275513
79.016891	140.935257
82.06443	146.263519
91.052483	103.619949
94.064682	105.734756
98.08371	141.693939
106.028099	3053.364746
106.039787	47.838589
108.080338	1150.891724
111.091263	2291.060547
123.091782	152.695923
124.100304	108.617989
138.05278	91.414612
150.054916	8820.125
150.070358	160.339722
153.044449	2827.498535
169.074051	50.682457
171.055527	1135.514282
178.0867	102.627037
179.081039	206.263168
180.081375	63.914108
197.071243	46458.894531
197.087875	305.613403
197.157379	24.95295
197.240128	29.757257
197.783035	18.078083
198.025101	24.262764
198.518448	20.592278
199.364059	21.923477
202.08432	193.571655
202.092407	95.524445
214.08313	77.96656
219.113525	1633.209351
220.113708	115.859535
231.113144	169.611618
278.130188	1445.289062
293.140717	225.454117
294.141663	238.334259
294.148499	421.329407
294.162109	67.915993
346.117371	58.910702
347.121552	161.740601
444.203949	12365.18457
445.22702	205.070709
446.168701	20.046652
465.213684	221.383896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222476
PEPMASS=486.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222476
SCANS=10993
153.043839	38.779011
197.070923	208.396011
201.061234	84.934418
444.206451	521.193054
466.186493	595.746155
467.180908	46.67955
486.193268	71.318649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222477
PEPMASS=465.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methacycline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2
INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)
INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222477
SCANS=10994
202.990845	87.271477
202.998779	43.002396
430.090088	38.206615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222478
PEPMASS=443.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methacycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2
INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)
INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222478
SCANS=10995
43.015491	103.137329
196.061157	465.116089
381.060303	5375.283691
426.119812	10242.211914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222479
PEPMASS=372.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nemonoxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)
INCHIAUX=AVPQPGFLVZTJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222479
SCANS=10996
39.021137	73.259537
41.037148	63.89217
55.053432	302.150238
69.068535	171.619324
70.064682	31.761042
79.052292	187.801346
80.047935	187.706314
81.069717	492.367981
82.063683	152.059235
84.079063	63.957348
94.064362	190.135056
96.080757	203.733902
104.049461	79.521622
117.057182	65.066704
130.064499	208.268799
132.057877	12.188686
134.058578	52.744034
144.081497	98.114349
145.052002	168.836624
154.065216	158.08754
156.043869	77.05735
156.081039	109.577744
157.074142	155.515427
159.054413	137.842834
159.061951	31.224974
161.046509	53.680099
161.07222	104.53054
166.067581	71.979996
169.056244	16.033913
169.075195	374.651031
170.04808	147.71933
170.095261	85.979355
171.067642	247.109665
172.039078	28.969658
173.071075	40.351551
174.054443	208.207718
181.074936	88.858116
182.058823	61.055401
184.06279	106.235374
184.076141	221.775055
185.068634	227.446091
186.090775	132.21463
187.026154	63.786228
187.048767	212.520889
187.083893	90.884148
189.06546	152.726135
196.064407	55.022167
196.07782	67.338043
197.071121	612.694702
197.110397	168.150665
198.079544	743.304443
198.090805	59.123436
199.055267	44.249062
199.092941	77.922432
200.071121	60.723625
201.066727	126.592323
201.07869	104.705429
207.090591	38.350937
208.068848	52.371296
209.072891	94.694313
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210.093079	87.36071
211.086456	695.348755
212.061981	40.072948
212.130066	987.619751
213.065979	430.963074
213.091537	139.160553
213.102203	815.236694
214.087723	16.908926
214.108841	106.897224
223.086884	127.659859
225.101288	554.934509
226.073868	417.503265
226.115143	47.486206
227.084152	277.461426
228.074265	35.670795
228.138	113.717293
229.096451	126.78521
237.101501	510.050507
238.074432	56.563969
238.109543	593.243347
239.082611	114.53392
239.130035	88.406822
239.166595	23.741316
240.101089	79.191887
240.126007	4916.630371
240.150269	61.472084
241.096924	412.136017
241.63797	19.600552
243.073685	33.738277
243.110748	352.166687
251.118378	85.37851
251.131516	15.58117
252.126129	252.330215
253.096939	1361.237915
253.113327	34.870079
253.126968	16.231899
253.134216	3377.587646
254.118698	69.719154
255.113617	1625.230835
265.132294	238.941803
267.112274	1195.533447
267.148621	2774.018311
267.167389	52.669643
268.112946	120.66433
269.091614	492.225525
270.136902	259.553986
271.102081	14.25697
277.136902	99.932205
279.11496	120.988457
279.148743	2492.958984
280.168549	179.804092
281.091431	208.693283
281.128113	2343.445557
283.14505	102.78334
287.094971	48.852406
294.13269	452.477539
295.143036	2611.380371
295.147369	31.375519
295.158752	64.47979
295.164459	77.226967
296.114532	578.007141
296.140656	203.594727
296.15213	5006.947754
297.375092	17.941038
305.129425	26.820091
309.125977	46.767956
309.163879	66.299187
311.175659	8578.047852
311.193085	147.526154
312.291779	11.145347
313.489288	13.449608
321.12915	53.771137
322.125	21.69825
322.132965	582.379639
324.14566	112.220673
337.154297	1320.757812
338.153656	142.672836
340.138763	51.470154
354.183289	289.400574
355.158661	21.345062
355.166077	5348.214355
355.181244	26.208191
372.183594	55.208374
372.195709	12.912206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222480
PEPMASS=392.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L001641 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)
INCHIAUX=XSOXUIXLUNBLJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222480
SCANS=10997
43.016312	357.575348
53.00116	68.458191
55.016125	293.792114
73.02803	170.20076
77.037178	490.668396
79.053276	222.390167
79.057365	96.322159
91.053345	2861.77417
93.031654	192.298065
103.053558	1090.432251
105.070732	325.810577
107.048737	384.262451
115.054085	477.212555
117.069099	597.732178
117.077263	112.117149
119.072716	551.288635
119.084862	1884.32312
121.064148	656.495972
123.043831	674.272949
128.061264	101.278229
129.069809	791.783997
131.048248	499.23526
132.056366	1497.972046
135.04364	207.293823
145.074783	148.994797
147.042404	1119.123901
147.080093	7817.264648
147.094574	74.21965
149.059845	430.291931
154.041702	814.126587
155.059021	78.69249
156.038162	150.706177
165.054565	1094.11377
175.03743	214.892303
175.075378	10639.623047
175.086197	201.915298
180.057785	656.079468
193.049896	8715.286133
198.0681	221.522919
221.081268	15497.024414
374.115265	358.218872
393.131104	121.527161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222481
PEPMASS=359.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222481
SCANS=10998
43.016506	114.0
43.897648	77.0
46.062267	124.0
49.026142	118.0
52.28664	108.0
65.043709	124.0
69.033714	105.0
69.818924	34.0
79.052643	215.0
81.070206	347.0
84.051178	108.0
91.052208	299.0
93.068893	478.0
95.04744	95.0
95.082664	66.0
97.063927	115.0
97.359703	93.0
106.074646	119.0
107.086433	115.0
108.25985	114.0
112.08268	151.0
115.055229	58.0
117.070442	136.0
119.046585	69.0
121.065186	361.0
125.095337	123.0
133.063538	68.0
137.055283	45.0
138.097977	96.0
141.068726	109.0
143.084946	118.0
145.064392	167.0
147.082199	111.0
147.362335	50.0
153.06958	71.0
159.07933	122.0
161.096329	205.0
171.076538	212.0
179.082642	52.0
186.100708	110.0
187.070404	87.0
192.089493	82.0
197.09729	207.0
202.168396	34.0
209.093658	77.0
212.120529	55.0
219.122101	111.0
221.093384	108.0
225.130783	217.0
226.435837	91.0
233.103271	153.0
235.110641	119.0
239.141006	105.0
239.145355	178.0
247.115829	51.0
249.122208	84.0
252.153214	66.0
254.159866	50.0
259.11142	90.0
262.138824	86.0
264.136261	69.0
265.119904	104.0
265.161682	174.0
273.119812	93.0
277.157806	90.0
281.154327	64.0
305.155121	98.0
847.194153	11.0
1216.68335	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222482
PEPMASS=497.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atecegatran metoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1
INCHI=InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)
INCHIAUX=XSNMGLZVFNDDPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222482
SCANS=10999
89.037506	97.0
118.976334	11.0
131.058563	234.0
132.070251	339.844666
148.087738	90.0
155.073669	92.0
163.08696	408.0
174.596451	11.0
275.758087	11.0
289.04361	87.0
289.056946	116.0
365.157349	117.0
451.233856	99.0
1277.51123	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222483
PEPMASS=506.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omipalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1
INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222483
SCANS=11000
154.065552	151.139709
207.076569	230.182022
208.086243	441.990204
219.080841	132.965225
250.097366	392.222443
255.091156	164.57399
272.102875	98.002625
274.088837	27.131739
274.097992	234.799744
283.097473	544.789551
287.107361	76.806229
289.107178	102.4702
298.10849	282.134399
299.11673	5766.875488
299.131439	98.286705
299.137512	29.986794
300.124084	6393.761719
300.141357	26.259518
300.147491	75.411507
301.109985	275.438782
313.107727	112.954536
328.107574	74.10128
328.119354	10775.158203
328.151245	40.634823
329.112244	46.747395
329.144501	43.134705
331.4375	21.850393
506.109772	5695.240234
507.137146	59.826267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222484
PEPMASS=389.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222484
SCANS=11001
35.54427	11.0
38.960415	236.953674
38.96175	222.046326
40.294937	82.0
40.959705	110.0
61.009186	99.0
255.124786	114.0
288.851379	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222485
PEPMASS=373.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222485
SCANS=11002
171.06456	370.02713
373.049591	555.203247
375.04541	131.232483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222486
PEPMASS=351.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222486
SCANS=11003
58.959377	282.357727
65.039062	113.51989
77.037376	136.340347
79.01992	24.977165
79.053185	204.215607
91.053108	593.101929
98.99733	70.883408
106.06414	1095.32959
108.080795	93.249649
110.998657	313.178253
115.05368	1615.015625
115.060287	63.793831
116.050171	243.025177
117.070442	40.476509
118.065208	264.194794
129.01123	76.820724
132.079788	124.046646
134.059952	4205.84375
134.070511	203.490448
136.005997	153.902435
136.975067	383.345123
139.004807	222.071442
140.048447	159.761902
142.065033	3127.821533
142.077026	15.35327
144.959213	77.242439
146.975266	53.214561
149.082642	515.889771
158.975571	29.102533
160.075241	720.456238
167.014328	186.377579
170.977097	231.346176
172.955673	2780.246826
173.987457	2927.321533
174.952972	579.191467
175.983948	726.466614
198.969345	121.162415
218.096573	195.372711
228.056931	148.434998
253.064774	163.173874
264.034607	2245.560791
266.026703	183.890625
266.032501	284.099731
270.057831	59.51931
270.069122	231.286972
288.033997	5546.976074
290.030823	1181.620972
306.044861	8378.177734
306.061462	81.833054
308.041656	2005.357666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222487
PEPMASS=478.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222487
SCANS=11004
41.036709	186.993561
43.05283	232.344971
44.047962	782.153564
45.031723	426.194733
53.037178	931.985229
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55.052773	291.608215
58.062969	180.534653
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69.033409	169.004715
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71.048203	351.198517
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72.043808	70.056671
72.07814	75.99028
73.063332	371.277557
81.032669	2316.887207
81.068604	87.055351
82.027977	114.791756
83.04911	117.756172
93.069351	71.2836
96.0438	20.085352
98.060188	203.163712
99.04351	10021.710938
99.676025	18.368269
100.11145	2757.701172
100.124809	18.897987
103.053146	81.309685
107.085114	149.565491
108.04335	339.86203
109.028313	854.371826
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111.043854	96.639412
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115.052864	121.96405
124.073753	106.980247
126.093338	25.439575
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127.038895	2196.304443
127.054001	411.215454
128.061737	4797.487305
128.07814	48.24799
128.143234	2044.42981
128.850723	18.679934
129.965149	16.526379
131.046844	84.350342
131.051941	132.110199
133.104294	72.622261
138.054321	595.873108
138.092422	252.513748
140.106873	38.519466
145.065079	102.0019
147.026276	2270.908447
151.111359	103.0317
155.059387	219.124161
158.153275	65.559509
160.169571	3086.854736
160.184189	40.263828
166.085983	1955.80249
170.117218	27.314943
174.013214	182.860123
175.021118	14586.762695
175.035019	84.898254
177.016861	336.848877
182.154068	425.060303
184.097366	1120.350342
193.031723	3462.188477
193.045883	97.546013
195.027847	63.735794
196.134293	67.849312
210.14769	164.554077
236.162872	488.118713
236.172623	93.983513
240.197037	552.427002
242.20462	73.720367
254.175186	7319.789551
254.194626	102.070457
268.190369	3902.987305
268.209839	70.119392
269.020935	29.792839
269.183807	36.760406
283.044067	47.247692
319.062744	51.824806
428.190033	381.914642
432.216919	182.27887
432.226227	90.324623
446.200287	6002.049805
446.220428	61.585094
448.523438	18.105921
460.203644	71.454185
460.218384	199.064438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222488
PEPMASS=500.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222488
SCANS=11005
58.063847	75.521027
110.059959	67.290192
114.128212	100.896385
138.055038	88.549896
149.022781	105.448311
158.155579	50.929028
160.169708	80.124435
175.021973	326.457184
182.152054	393.777466
215.012787	302.732513
250.178574	148.138794
254.174973	152.617355
268.18866	90.794357
308.183868	1524.747803
341.046783	1838.266113
343.038483	59.424767
500.208069	4529.854492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222489
PEPMASS=358.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indomethacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222489
SCANS=11006
56.057049	118.158714
75.021973	459.599701
93.033417	158.165237
97.064941	133.082367
110.999069	4208.780762
112.9953	418.169281
129.009033	776.675842
138.994217	12752.420898
139.004868	1561.327393
140.990631	1495.3927
174.090912	231.500244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222490
PEPMASS=540.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW678248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222490
SCANS=11007
121.099754	107.978561
123.041115	60.482994
137.095306	26.894184
152.008133	121.941818
306.99176	102.506096
440.039795	119.117401
441.038666	222.015137
539.325073	57.505768
542.016235	106.767403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222491
PEPMASS=444.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222491
SCANS=11008
44.047749	2015.029907
44.08984	19.138872
65.037506	1522.450317
90.054054	1119.091309
90.060417	130.231461
90.92514	116.231453
91.009743	175.900452
91.043854	225.164246
91.053772	153742.265625
91.065048	4636.402344
91.109444	43.0
91.329979	403.084991
91.336311	415.918213
91.52182	18.391249
91.531914	17.768547
91.708549	45.675636
91.819572	15.861128
92.032616	29.277744
98.058449	186.395691
103.053177	872.871338
115.052483	264.84021
117.068741	102.092583
131.048584	3402.255127
135.043289	722.192566
137.043701	164.455933
161.059204	3514.361572
163.065384	93.38427
167.086227	794.361389
173.059845	292.604218
179.084747	90.530121
180.099747	115.238426
189.05426	7342.707031
189.076202	103.61573
193.031387	121.38427
193.098145	140.696884
201.053955	2601.300293
221.025894	430.223572
222.068298	95.092583
223.041901	4779.84375
223.072235	287.008209
225.092209	544.851013
235.042068	1955.172485
235.075882	316.292908
237.091797	902.169373
279.101929	3343.36792
313.089172	5117.215332
384.131989	139.409637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222493
PEPMASS=466.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fasidotril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)OCc1ccccc1
INCHI=InChI=1S/C23H25NO6S/c1-15(23(27)28-12-17-6-4-3-5-7-17)24-22(26)19(13-31-16(2)25)10-18-8-9-20-21(11-18)30-14-29-20/h3-9,11,15,19H,10,12-14H2,1-2H3,(H,24,26)
INCHIAUX=KKBIUAUSZKGNOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222493
SCANS=11010
91.053665	2869.618164
256.095367	229.656448
286.066895	146.323029
330.077454	175.351868
334.085785	103.550766
378.108154	95.225655
390.133209	203.473785
406.106445	67.546608
424.119965	365.049408
466.130157	16814.029297
466.158264	101.534149
466.489197	45.699818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222494
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3
INCHIAUX=PDMMFKSKQVNJMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222494
SCANS=11011
39.021206	152.468155
41.037052	359.561127
43.0163	778.124207
53.037132	206.882172
55.016438	506.910706
55.052662	642.823425
57.032177	2298.751709
57.037354	85.796211
65.037811	122.5709
67.052925	487.665131
69.032104	171.749634
69.06881	1061.718872
77.036911	716.835876
79.053268	3208.179199
79.065773	52.125767
81.033485	169.587463
81.068916	3717.078125
83.047836	846.249023
91.053703	2083.887939
93.069077	1972.309937
95.048615	185.522919
95.085014	1560.880371
97.064049	17307.630859
97.072716	182.470886
98.346817	19.758558
105.069389	2213.375488
107.049355	160.319992
107.085213	1144.797363
109.064194	15565.321289
109.074295	228.640015
109.099953	153.86937
117.069366	253.180206
119.08532	1383.695923
121.064537	129.455566
121.101051	409.565216
123.080215	1419.920776
129.068817	243.931534
131.085861	317.230286
133.100815	485.782104
135.117676	344.236816
137.12999	71.512253
142.080872	157.901276
143.085876	207.481232
145.101715	816.639221
147.116669	697.981689
149.097198	350.279083
157.100769	269.043518
160.118393	163.758163
161.095093	132.799759
161.133224	180.222153
163.110764	201.569061
163.148102	80.765175
169.100449	150.65509
171.117859	135.283218
173.132385	376.665436
175.113586	170.544739
175.14743	857.076111
177.125397	81.866638
184.123474	34.947205
185.133133	307.513916
187.144577	207.133438
189.163162	307.194275
191.143005	123.46505
197.129929	283.044281
199.148605	66.874977
201.166046	119.405762
203.140991	42.517677
211.14798	237.175247
213.164139	370.992462
225.165009	201.511093
229.161743	139.584549
238.170273	80.445412
253.194763	941.034485
271.205505	289.556915
289.2164	376.97937
327.234406	74.030708
346.246033	89.791267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222495
PEPMASS=579.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160521 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C30H32F6N4O/c1-18-10-8-9-13-23(18)25-24(17-37-27(39-25)38-22-11-6-5-7-12-22)40(4)26(41)28(2,3)19-14-20(29(31,32)33)16-21(15-19)30(34,35)36/h8-10,13-17,22H,5-7,11-12H2,1-4H3,(H,37,38,39)
INCHIAUX=OZHIVUNJPZMFBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222495
SCANS=11012
43.016178	182.764084
55.053146	559.754333
69.068817	245.553925
83.084496	208.38414
98.069908	117.029228
107.086433	101.412666
199.096405	240.118301
213.114456	85.470421
214.122269	288.56369
215.133347	220.23381
216.114761	109.969376
255.058838	719.919739
284.172485	98.764091
296.08844	88.029922
497.177368	2766.616699
579.256042	3610.387939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222496
PEPMASS=443.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methacycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C13)c(O)ccc2
INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)
INCHIAUX=XIYOPDCBBDCGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222496
SCANS=11013
37.701458	93.0
46.065716	404.0
55.017921	211.0
57.032036	139.0
58.06612	1321.491089
58.073402	119.0
68.048332	95.0
69.036552	94.0
70.063789	262.0
72.043953	226.0
75.022942	103.0
77.042915	133.0
82.065781	118.0
83.012901	1509.204468
83.037567	121.0
83.891312	107.0
86.061539	128.0
93.853523	97.0
95.011932	118.0
96.080444	164.0
97.027214	301.641785
98.05999	2371.848877
98.072121	103.0
100.076447	468.0
107.012863	125.0
108.045425	103.0
109.027176	105.0
109.053413	126.0
117.069901	112.0
123.008133	390.0
124.074463	128.0
125.024048	402.0
126.054565	653.0
128.069672	397.0
131.052277	91.0
131.126007	101.0
135.006668	111.0
137.022095	442.0
138.054855	128.0
139.001312	87.0
141.019531	104.0
141.069901	116.0
145.065735	403.0
149.023102	87.0
151.003174	134.0
152.034348	239.0
152.060074	127.0
152.07016	275.0
153.015762	320.0
154.049896	1219.0
154.085907	147.0
155.033813	237.0
155.049927	242.0
156.067657	196.0
157.060501	95.0
165.014313	136.0
171.044403	137.0
173.060043	247.0
178.896942	96.0
178.998413	321.0
180.06517	365.298279
187.074966	596.0
193.871246	107.0
195.082458	124.0
196.058426	207.0
198.07695	397.0
199.039978	70.0
201.05426	8973.412109
201.066162	381.0
207.053894	89.0
208.060699	584.240723
211.077133	347.0
213.055206	1028.817505
216.042404	104.0
221.069244	152.0
224.051971	95.0
225.09227	127.0
226.07135	3707.423828
229.056488	92.0
230.053558	186.0
239.034653	187.0
239.070831	489.0
241.045502	262.890991
247.075531	120.0
249.054474	188.0
251.073166	382.0
257.046204	347.0
258.045563	106.0
263.06955	278.0
265.050262	299.0
265.056519	165.0
267.056519	153.875031
267.065826	563.125
267.079041	106.0
268.039886	102.0
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273.079926	332.147552
279.066437	430.0
281.04129	154.0
281.077179	88.0
283.058563	707.0
284.076385	98.0
285.078125	419.489899
285.08493	121.397202
289.048126	92.0
290.117218	112.0
291.064545	341.010132
293.043152	71.0
294.111511	94.0
295.062012	341.535919
305.041809	120.0
305.099426	85.0
307.059723	986.434082
308.054779	280.0
309.038483	89.0
309.075958	509.943848
312.119476	187.0
317.035095	94.0
319.060486	720.389038
322.043701	67.0
322.054962	75.0
325.069092	245.930084
327.077332	126.0
330.129395	109.0
334.989838	106.0
335.054688	1596.711548
337.057159	127.61647
337.070099	1831.71814
337.091614	114.0
347.05722	140.0
350.042328	228.0
353.06192	359.83136
353.074738	168.168655
354.159943	95.0
362.101501	112.0
363.046936	1250.0
365.054871	203.0
365.066406	714.0
366.123566	122.0
379.086639	93.0
381.060028	3345.839844
381.077148	99.0
381.119843	83.0
390.098236	435.0
408.10672	1189.096436
409.124664	121.0
426.118835	8390.25
427.008728	52.0
602.196716	114.0
681.656921	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222497
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imidafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
INCHIAUX=SQKXYSGRELMAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222497
SCANS=11014
44.013294	165.820496
56.791042	45.321617
65.038887	206.842346
77.038055	573.664062
79.053421	89.972908
83.060242	2380.561768
83.069977	116.492516
91.054008	9587.344727
91.062805	48.030914
91.518829	11.65858
91.70916	24.388327
103.053375	347.079498
104.049202	8249.964844
104.05706	20.327126
104.062721	21.771336
105.032852	563.325745
105.072823	37.513184
106.064064	86.620186
115.054115	4412.548828
115.067505	81.984962
116.050919	89.649002
116.063019	172.096313
117.057198	654.896606
117.069824	8298.186523
117.087067	64.291145
118.017448	22.419273
120.080231	659.65918
128.062469	63.1063
130.064301	53.152649
132.044388	3600.420654
132.080307	306.536224
142.064575	35.247593
160.075607	81.448708
165.069366	270.761353
165.328629	35.925831
167.072678	45.287491
167.081116	146.353912
167.08609	446.178284
178.076843	179.66481
180.093109	64.407707
182.096313	11609.796875
182.113541	52.048367
182.807465	31.682449
182.955154	10.872103
183.081711	121.102531
193.088989	68.282738
193.100281	156.360733
195.116577	949.525146
195.688538	14.662028
205.090393	36.113441
208.112289	122.210403
210.091431	5855.480469
210.103516	47.364071
210.126984	34.422607
220.113174	96.997101
238.083649	57.196018
238.122406	17315.568359
238.144547	113.684242
239.372849	16.1101
239.606766	15.929307
240.149048	12.985902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222498
PEPMASS=470.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162388 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c(C(F)(F)F)cc(C(N)=O)cc21
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INCHIAUX=YSSPGXCFFITNCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222498
SCANS=11015
44.013699	136.608475
44.049412	384.579742
45.033936	311.705261
58.065811	437.705048
71.072426	105.676163
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86.096504	12672.152344
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100.076126	130.987183
100.11216	6069.966309
102.049545	90.31852
103.054443	240.847397
125.0186	403.822449
137.016129	382.903748
138.994476	509.48114
139.031662	757.978088
139.180984	18.470789
141.025497	117.098602
168.024582	395.896332
171.003754	237.08075
196.057587	88.011436
212.029999	61.318481
231.038452	98.185204
257.053925	247.572571
290.019104	149.76123
291.072113	149.198578
318.061615	566.060425
325.03717	86.642723
331.065765	131.517868
344.073456	229.925888
351.051636	267.108826
353.029572	2446.889893
353.067627	106.417343
354.071289	86.997261
355.020111	151.137009
362.08847	924.575562
364.033264	245.094772
369.059723	444.322235
377.051208	744.185181
379.045197	296.37265
381.060669	1964.855469
397.056152	21804.755859
397.079834	145.12587
417.165466	75.650635
452.131958	338.906372
470.145233	10833.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222499
PEPMASS=369.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PERINDOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
INCHI=InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)
INCHIAUX=IPVQLZZIHOAWMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222499
SCANS=11016
24.528973	15.389487
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29.120819	21.152025
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56.04464	21.261505
56.049446	5462.319824
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59.04813	19.166521
62.36998	16.65221
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101.059959	44.093388
102.054489	28.770199
105.068954	31.003246
107.085999	112.778923
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116.106659	37.853024
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124.111687	1100.769287
124.120911	26.873896
124.126404	15.665416
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130.08577	116.485023
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144.102203	260.632812
144.138397	219.93956
152.106873	79.447723
153.110382	12.271807
168.100204	95.689987
170.117767	2364.020996
170.126419	31.643888
172.095642	13.676653
172.122528	43.613834
172.133255	13442.223633
172.150452	47.778587
198.116272	58.193279
295.19043	49.843414
295.20163	784.008179
369.239166	89.051414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222500
PEPMASS=510.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-TT7PL9XFE2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(-c2ccc(F)cc2)c2c(N)cc(N3CCCN(C(=O)N4CCOCC4)CC3)nc2c1
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INCHIAUX=IHSGHTLNHSMKII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222500
SCANS=11017
42.035217	246.885483
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313.126373	81.9916
314.131744	63.392395
338.122925	60.436806
338.133087	44.62772
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352.144745	72.225235
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365.149872	71.635002
379.144958	51.491508
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425.8638	24.501787
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510.157745	118.935349
510.233582	241.215225
510.251129	36561.503906
510.279602	228.411362
510.384705	25.845732
510.562134	41.403278
511.107666	50.921497
511.195282	38.658188
511.218903	15.518948
511.234589	245.573792
511.304993	21.696449
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512.1604	14.299915
512.208618	43.175629
512.480469	25.756212
513.020508	19.517738
513.357239	45.916809
514.38446	12.76543
514.74054	33.233967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222501
PEPMASS=420.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terflavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OC(C)(C)CN2CCCCC2)c1=O
INCHI=InChI=1S/C26H29NO4/c1-18-22(28)20-13-10-14-21(24(20)30-23(18)19-11-6-4-7-12-19)25(29)31-26(2,3)17-27-15-8-5-9-16-27/h4,6-7,10-14H,5,8-9,15-17H2,1-3H3
INCHIAUX=VQTYZZPDAFGNCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222501
SCANS=11018
39.023418	117.053719
41.039207	207.973831
42.034328	64.863304
51.962173	19.72397
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317.117554	25.082384
335.127502	130.360382
336.127686	37.459145
380.764252	10.231821
420.218842	102.403366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222502
PEPMASS=579.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3922841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
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INCHIAUX=UCIXIQRCAGGOJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222502
SCANS=11019
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368.19986	1267.145874
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517.248596	26.628466
545.240234	28.909456
561.335571	25.93956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222503
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elarofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1
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INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222503
SCANS=11020
55.055622	33.208935
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80.05191	29.749636
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249.126373	38.112499
250.188995	25.67168
278.141846	84.385147
278.15036	1368.281616
417.248169	124.654526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222504
PEPMASS=280.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgp 12177 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1c2[nH]c(=O)[nH]c2ccc1
INCHI=InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)
INCHIAUX=UMQUQWCJKFOUGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222504
SCANS=11021
25.39982	81.911888
28.99592	95.451881
33.078308	13.726574
38.01852	98.021568
39.024017	190.563324
41.0392	704.270264
48.483467	102.68277
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74.060112	5581.217285
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106.029274	1587.6427
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108.029709	156.724243
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117.056885	1215.525879
118.028595	104.317146
118.054298	234.523178
118.064766	2870.248047
119.03614	67.205299
119.051567	89.754951
119.060883	741.49646
120.04303	188.205963
121.0392	949.872498
123.055305	2522.034424
132.043549	313.273407
132.06694	249.407333
133.039322	2391.962402
133.053497	409.398651
133.07576	1733.187622
134.023346	477.334229
135.054901	1669.258057
143.059464	831.74884
144.04454	723.626282
146.060013	1677.214966
147.033875	24.293333
147.054779	478.476105
148.039673	64.808739
149.033951	364.667786
149.071152	552.2995
151.050323	8280.96875
151.064667	235.185806
160.063461	321.606659
161.033646	2653.395752
161.071213	4610.728516
162.048935	93.666428
163.051056	1351.928589
172.04068	355.647827
174.041809	486.0047
177.06575	4693.315918
178.009445	10.648761
187.049789	62.167931
189.066193	26176.78125
189.08255	35.346611
189.862	25.718596
190.296066	32.363659
206.092255	1280.023804
207.075378	986.619568
224.102188	5790.086426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222505
PEPMASS=464.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222505
SCANS=11022
51.022945	135.319427
55.054455	107.987267
56.049072	177.836578
68.048981	63.311665
70.06739	76.952332
72.429733	66.322365
73.770531	57.426041
78.034012	886.73053
79.018532	222.247772
79.024086	47.149147
82.066376	202.418488
84.578178	32.842373
91.053749	83.904564
92.033524	34.088409
94.065643	103.661705
104.049049	80.569168
106.028603	2888.499268
108.08075	881.874756
108.916504	30.434309
111.09156	2393.296387
111.105797	89.602951
122.06337	71.454865
125.042923	62.17046
125.475342	12.29505
140.050415	30.526731
150.055145	10596.901367
151.355927	11.627324
151.622681	23.897028
153.044937	3536.708008
153.0737	57.526878
154.074127	49.682758
164.072067	109.959366
169.075836	276.371521
171.055084	1152.957153
178.083725	130.380096
179.058746	61.91209
179.080872	232.612442
190.086227	168.896317
197.049728	61.824074
197.070953	47721.816406
197.088043	218.980347
197.342972	22.052431
197.348495	34.975754
197.478683	20.696081
197.488556	16.994299
197.85849	34.378681
197.925873	41.431755
198.023102	21.908117
198.092667	53.46122
198.165558	18.59865
198.2099	14.684678
198.253021	27.971172
198.578247	30.750734
198.909256	28.269547
198.979034	20.579956
199.174057	26.579638
202.082748	59.606743
205.099304	120.35836
212.082001	63.85387
219.113144	2103.927246
226.098526	204.68367
227.100815	57.220737
247.13385	70.181221
251.122208	36.753578
278.117462	119.776749
278.128693	1677.192261
293.140717	168.067322
294.146088	460.119476
294.164764	72.34465
346.120026	257.185547
427.166138	39.771645
444.20343	12878.610352
444.225494	209.555038
444.351624	11.701151
444.855011	15.615921
446.247406	54.827732
446.496246	13.366018
447.03241	21.052752
447.196808	47.215355
464.212555	425.206421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222506
PEPMASS=486.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-1T5080OCPW [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)ccc(=O)n2CCN1CCC(NCc2cc3c(cn2)OCCO3)C(F)C1
INCHI=InChI=1S/C25H26FN5O3/c26-20-16-30(7-8-31-22-11-17(13-27)1-2-18(22)3-4-25(31)32)6-5-21(20)29-14-19-12-23-24(15-28-19)34-10-9-33-23/h1-4,11-12,15,20-21,29H,5-10,14,16H2
INCHIAUX=JYJKOWWSKTWAJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222506
SCANS=11023
21.160992	11.0
26.210913	11.0
31.814875	11.0
34.27747	11.0
40.203682	11.0
40.287376	11.0
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56.481831	11.0
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111.24572	11.0
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127.802155	11.0
139.60376	11.0
153.045532	81.0
161.688156	11.0
171.056717	111.0
179.134399	11.0
195.52803	20.0
197.071701	185.0
197.078491	160.0
199.649796	76.0
207.232468	11.0
222.151764	20.0
245.704803	11.0
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284.296143	11.0
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309.568146	11.0
321.598511	11.0
323.731354	11.0
333.513947	11.0
377.99881	11.0
382.482452	11.0
391.143768	11.0
405.32251	20.0
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445.197998	313.541656
446.587524	35.0
466.183014	819.883972
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486.182953	196.0
525.993835	11.0
531.46875	11.0
564.197021	11.0
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712.548523	11.0
715.889648	11.0
729.009949	11.0
744.304688	11.0
854.215515	11.0
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915.483521	11.0
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951.025696	11.0
980.112	11.0
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1076.503174	11.0
1077.616577	11.0
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1179.010376	11.0
1245.411133	11.0
1272.359619	11.0
1278.192749	11.0
1291.817505	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222507
PEPMASS=341.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
INCHIAUX=XDRYMKDFEDOLFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222507
SCANS=11024
43.028946	108.113892
65.038162	48.050873
69.069443	68.655678
69.111435	27.000648
120.044876	3200.519287
121.035698	47.136742
137.071136	797.254028
147.091843	93.118469
149.069168	186.97821
188.106888	194.247253
209.163727	80.557655
227.172409	34.682293
280.083496	22.074142
307.146637	55.816177
324.170074	1815.991333
341.189087	25.70071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222508
PEPMASS=372.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nemonoxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CC(C)CC(N)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H25N3O4/c1-11-7-12(21)9-22(8-11)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)
INCHIAUX=AVPQPGFLVZTJOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222508
SCANS=11025
37.336849	49.0
41.038513	94.0
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80.060646	101.0
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111.514244	103.0
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133.048401	91.0
135.101578	114.0
144.045883	62.0
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180.068954	61.0
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201.061478	88.0
201.072617	38.0
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210.095612	93.0
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225.103134	145.963211
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238.103119	72.0
238.110977	254.0
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240.075073	40.0
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250.143784	50.0
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252.15741	88.0
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253.133102	1295.188965
254.071442	82.0
254.144043	115.0
255.113159	1282.956543
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267.150421	1218.0
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354.183594	100.0
355.165527	1878.883667
355.193481	76.0
355.19696	71.0
372.192017	56.0
392.788696	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222509
PEPMASS=392.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L001641 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)CO2)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)
INCHIAUX=XSOXUIXLUNBLJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222509
SCANS=11026
43.017914	802.377747
73.029495	86.776443
77.038483	402.999573
79.053871	335.328888
91.054359	3651.364014
93.033691	256.098297
93.070038	256.394012
95.049011	169.915802
103.05481	1068.558716
105.070312	659.549927
107.047821	417.631683
115.053566	739.566528
117.069572	1092.364136
119.084969	2503.922363
121.0653	258.197021
123.044838	348.834106
127.052994	84.519287
128.061523	203.540848
132.056213	1630.525879
135.043137	441.858459
145.076721	80.555374
147.044968	897.777832
147.080276	8745.290039
149.0616	311.514313
154.039825	967.931519
165.055603	1233.364136
175.038437	131.163422
175.075287	9009.496094
176.148193	34.540855
180.040604	199.02861
180.058121	473.083771
193.049759	8392.211914
198.071854	119.951889
221.080948	15279.181641
222.051636	55.459145
374.113464	489.313599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222510
PEPMASS=359.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=XOFYZVNMUHMLCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222510
SCANS=11027
20.597357	51.152882
39.024155	68.444153
41.039318	156.677048
43.018368	347.778137
51.023605	50.448132
55.053738	262.670471
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81.033897	144.880219
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83.04879	119.570969
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91.054413	1117.641357
91.067566	87.739914
93.069519	741.099609
95.049263	507.888123
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99.040085	40.795425
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103.054611	160.1465
105.06945	486.601776
107.047546	67.516541
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133.064911	132.61644
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141.071762	43.372868
144.058243	142.032867
145.063995	321.140869
145.100479	92.08297
147.080322	3094.489502
147.094818	27.256313
151.074203	51.984695
153.090469	120.722656
159.080597	809.791443
161.097549	78.141975
163.076538	138.319092
167.085037	63.81625
168.056564	72.355682
171.080032	1487.826294
173.096146	574.304382
173.113678	44.010563
179.085083	161.818726
182.071213	168.673553
185.092621	43.410576
186.104111	69.965057
187.075272	232.670471
187.112701	340.165283
189.091736	191.054733
191.085632	126.153564
195.082443	124.31041
197.096924	597.103333
199.111206	342.792786
203.105347	25.834345
207.117691	44.129887
208.090057	154.012924
209.095993	293.050476
209.133255	73.443588
211.111969	231.9021
215.140717	29.379387
221.095337	221.358414
223.111832	489.482178
225.126755	400.212524
227.143372	403.280853
234.104279	44.05447
235.110458	411.209137
237.127487	1150.424805
239.111191	67.780861
239.143005	417.24292
247.112564	127.032516
247.147278	100.757248
249.126495	437.049408
251.142807	112.181915
253.121613	112.232086
253.158279	206.654312
255.137634	361.097443
261.126099	126.856522
263.144073	237.584427
265.159241	581.144409
267.137299	254.762939
270.123138	109.848114
272.122498	100.81131
274.945129	27.331444
275.142303	213.995148
277.158081	226.885223
278.134796	55.157005
279.173035	48.873814
281.15094	117.190216
283.17099	99.283646
287.14209	117.988914
292.150879	91.386269
295.167633	158.839752
295.176758	96.464996
305.152557	34.204952
313.181061	36.003662
323.166229	149.984955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222511
PEPMASS=497.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Atecegatran metoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(O)c2cc(OC(F)F)cc(Cl)c2)cc1
INCHI=InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)
INCHIAUX=XSNMGLZVFNDDPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222511
SCANS=11028
56.049778	1145.348267
81.177979	22.953972
84.041481	57.227119
89.038849	133.941757
90.046463	2518.325684
97.052254	97.535164
101.071251	179.224121
106.064575	909.518921
116.048698	611.743286
118.065498	727.476257
121.064545	1912.440918
124.996971	49.567799
131.007812	213.806915
131.060013	6689.432129
131.069687	69.27298
131.933243	49.275108
132.043335	310.355316
132.067932	10481.272461
132.08255	257.674713
145.074051	186.121521
148.087006	95.459648
163.086533	20999.427734
163.099823	162.602127
170.01889	92.257858
183.050171	177.889526
191.006165	226.513611
199.083649	134.62674
206.019669	227.710037
206.041122	74.725273
208.01268	124.356766
214.099182	84.802704
216.113968	62.961269
218.018692	386.204803
234.123215	555.37561
262.044006	185.689987
263.14978	280.595398
288.302734	16.892401
289.05188	140.085098
289.056671	1499.891479
290.038666	237.117569
309.062653	34.448399
317.047821	331.452545
404.09848	159.617432
419.109985	195.131683
451.134979	931.357605
453.08316	38.950893
497.121399	112.494003
497.139038	1179.91687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222512
PEPMASS=506.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omipalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2c(F)cc(F)cc2)cc(-c2cc3c(-c4cnncc4)ccnc3cc2)cn1
INCHI=InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
INCHIAUX=CGBJSGAELGCMKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222512
SCANS=11029
143.062973	23.340626
154.064682	98.910774
193.078888	55.567055
207.079025	173.743668
208.086853	473.815491
250.099594	334.209717
255.093155	157.036194
265.096588	54.390106
271.093506	59.809345
274.097046	247.254242
283.096832	577.739441
299.116272	6236.533203
300.107605	162.950211
300.123962	6393.635742
301.106812	602.043335
301.398926	19.193586
312.100739	134.762085
328.063721	35.099392
328.118866	10991.973633
329.141663	76.210892
329.163086	23.667505
506.072113	11.48769
506.109406	6794.588867
506.132477	123.574783
507.073639	13.851537
508.121582	133.995026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222513
PEPMASS=351.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222513
SCANS=11030
58.96019	132.91951
75.022285	55.768398
77.038269	166.906357
79.054001	191.480774
90.039368	43.717995
91.054306	550.145447
105.06945	101.845901
106.06517	764.933899
110.998466	92.015213
115.053764	982.904541
116.04985	314.034058
117.069878	128.825012
132.079697	168.891693
134.059998	3199.108398
136.075104	64.459633
136.974426	184.451889
138.01091	27.774174
139.005951	175.142593
141.057663	38.745838
142.065216	2561.588867
146.058502	73.807663
146.975235	67.01857
149.083878	301.178253
160.074265	773.35907
166.005951	142.298599
167.012222	317.844025
169.010727	32.378937
170.97995	19.85659
172.955872	1889.634399
172.966614	23.115124
172.972916	38.359898
173.986893	2586.342773
174.000992	106.394417
174.823502	17.551905
174.952911	247.951599
175.031067	25.659019
175.984329	477.678802
200.965714	46.639027
218.094986	157.778137
228.057449	90.831779
252.058197	82.180168
253.065399	172.62204
264.03363	1377.783081
266.031311	360.297302
270.068756	198.804428
288.024109	59.068096
288.034241	3961.697754
290.031311	1174.00769
290.046692	45.195045
292.031403	81.274765
305.971222	33.560658
306.044952	6756.804199
306.068909	47.164112
306.086304	27.319965
308.042023	1771.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222514
PEPMASS=373.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222514
SCANS=11031
80.947304	57.817623
171.065186	279.322784
373.039032	80.535431
373.05072	189.273544
375.045776	90.554695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222515
PEPMASS=478.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222515
SCANS=11032
41.039837	133.190018
43.018787	130.688934
43.054459	336.066956
44.049953	676.914551
44.979965	83.518318
45.033611	576.741516
53.038712	949.857971
55.017769	350.448395
55.021832	76.054604
55.054413	263.965759
58.065449	323.559845
67.054375	109.168129
69.034195	129.516006
71.048653	241.999268
71.085953	93.026062
72.044174	100.558495
73.06498	798.173889
80.049507	130.74736
81.033424	2458.731201
81.045746	41.294922
81.122932	20.209961
82.065781	65.74572
83.048729	338.799103
95.085434	61.813457
96.04464	82.758682
98.059555	75.264091
99.044014	7962.178711
99.733971	17.48312
100.111794	2159.152588
100.430779	36.32972
103.053352	144.721375
108.043152	136.415131
109.028664	392.180847
109.100563	113.753006
110.05928	1347.28894
112.0756	180.250504
124.076248	209.819321
126.053932	47.150143
126.090965	73.761711
127.039383	1786.54541
127.054214	576.577881
128.062012	3747.371826
128.143265	1795.734741
129.859344	25.326654
131.048904	260.964081
133.10173	51.39455
138.054611	464.462006
138.091904	434.191071
140.106827	106.342148
145.068527	73.278618
147.026489	1944.833862
155.062454	100.195992
158.154068	219.69075
160.169739	2313.929688
166.085846	1222.582275
170.113022	85.719971
175.02124	11026.739258
175.034592	114.382202
177.016785	357.117706
180.139816	127.570457
182.155197	296.521271
184.096939	880.748047
193.031967	2808.27002
194.246292	19.070513
195.028152	127.233894
196.16983	37.179089
199.777466	13.338621
208.136353	73.224617
208.170425	113.682297
210.149277	241.50882
236.165604	398.17746
240.189163	103.005905
240.19751	869.008179
254.126511	24.319805
254.174881	5737.744141
255.196915	52.190151
256.17572	129.210831
268.19101	3527.104492
268.361389	17.55125
269.208527	54.68602
320.066498	48.380169
376.121582	73.351448
428.189178	252.3573
432.221375	232.253387
434.214661	67.387085
446.19989	4504.026855
446.237366	33.604061
460.217621	130.987839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222516
PEPMASS=500.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=137005-17-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1cc2ccccc2cc1
INCHI=InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)
INCHIAUX=BBFYYYDDMZMPLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222516
SCANS=11033
44.049873	44.045113
58.065022	35.519264
72.044014	95.195396
80.950523	25.462225
95.086281	47.363674
100.111366	40.727585
109.10099	24.84388
131.048843	35.338085
149.021942	127.439369
175.021835	73.883965
182.151215	400.871643
185.101593	46.259968
198.010773	48.619965
215.01384	127.506798
250.177414	91.526688
254.1716	61.476925
268.190704	41.341282
308.182556	699.937317
308.19397	63.083584
341.045258	769.073914
341.062866	55.96291
343.03952	57.446571
500.207489	2467.302979
501.236176	15.04526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222517
PEPMASS=358.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indomethacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)O
INCHI=InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
INCHIAUX=CGIGDMFJXJATDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222517
SCANS=11034
75.022835	211.848343
93.032997	133.562057
110.999382	4821.12793
111.007935	207.642197
111.171959	18.498962
112.996552	541.003418
113.517052	10.185847
129.009079	460.203918
131.0056	176.995071
131.075012	175.764694
138.994308	12499.264648
139.005249	1638.8479
139.018295	40.54237
139.71698	10.451564
140.991943	1775.735718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222518
PEPMASS=518.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW678248 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222518
SCANS=11035
91.054466	294.676788
105.057777	251.773819
117.05706	315.658386
118.065552	862.418457
119.076447	239.389954
122.059662	334.530121
141.008377	186.042313
146.060089	430.820496
147.068115	1031.146729
150.010422	2543.158936
154.989136	1251.200073
169.005173	101.628044
218.083298	104.829422
248.003723	90.579308
253.05098	251.203049
255.067368	1297.732788
257.048553	171.250549
268.015106	73.670799
269.047821	73.176559
275.996002	208.536118
281.048492	283.743469
299.999695	243.547256
303.991455	1488.345703
374.087036	70.622063
409.050049	506.731964
411.045868	181.840942
437.045654	1488.107056
579.974304	10.628046
749.851013	10.371954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222519
PEPMASS=540.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW678248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)COc2c(C(=O)c3cc(Cl)cc(C#N)c3)cc(Cl)cc2)ccc(S(N)(=O)=O)c1
INCHI=InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
INCHIAUX=BTOMIMSUTLPSHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222519
SCANS=11036
101.073158	26.690367
133.102661	20.344984
150.011215	57.399323
229.156418	26.906513
441.042786	73.438614
540.018372	62.599339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222520
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3
INCHIAUX=PDMMFKSKQVNJMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222520
SCANS=11037
21.579191	10.871664
55.018009	349.301147
67.054176	386.039368
79.054291	2009.693726
95.0858	1159.050781
97.064812	10977.137695
109.064537	11516.423828
147.115082	649.555237
225.161057	144.236328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222521
PEPMASS=579.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160521 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(NC2CCCCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C30H32F6N4O/c1-18-10-8-9-13-23(18)25-24(17-37-27(39-25)38-22-11-6-5-7-12-22)40(4)26(41)28(2,3)19-14-20(29(31,32)33)16-21(15-19)30(34,35)36/h8-10,13-17,22H,5-7,11-12H2,1-4H3,(H,37,38,39)
INCHIAUX=OZHIVUNJPZMFBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222521
SCANS=11038
20.153131	20.0
20.453192	11.0
21.541269	11.0
21.986752	11.0
22.747343	11.0
29.666067	11.0
29.974829	11.0
32.556202	11.0
43.877003	11.0
45.011993	20.0
45.98238	11.0
53.813431	11.0
55.054073	270.0
62.483204	11.0
69.069176	74.0
71.087318	75.0
72.109291	11.0
74.828529	11.0
81.070007	116.0
83.085716	256.0
84.017952	11.0
84.045303	97.0
84.479263	11.0
88.433678	11.0
95.085434	54.0
95.941933	11.0
97.099197	129.0
98.067329	86.0
108.084602	103.0
109.099342	187.0
113.061371	261.0
116.064346	54.0
119.085449	49.0
121.063354	178.0
121.102638	85.0
125.070145	104.0
125.085953	93.0
127.112396	135.0
152.468994	11.0
155.1492	11.0
166.091415	114.0
170.250381	11.0
173.108337	175.0
175.056671	56.0
190.570145	11.0
193.11969	95.0
204.115112	80.0
213.113647	83.0
215.136108	59.0
226.319244	11.0
227.030792	67.0
227.092529	52.0
244.514694	11.0
255.058746	169.0
258.319885	11.0
262.730865	11.0
270.769836	11.0
272.576782	11.0
277.217133	78.0
283.121552	11.0
286.110382	11.0
286.524963	11.0
290.590912	11.0
295.948639	11.0
296.089142	106.0
303.22583	56.0
332.997833	11.0
338.098724	76.0
343.861359	11.0
346.510925	11.0
347.291962	72.0
350.83963	11.0
358.446808	11.0
364.286652	11.0
368.10968	77.0
392.362335	60.0
407.278961	67.0
422.073669	12.0
434.751556	11.0
435.485413	11.0
449.182312	151.0
458.00415	11.0
461.223114	11.0
461.452515	11.0
483.353027	11.0
493.289459	25.0
494.388885	69.0
497.175934	1696.435669
498.020416	11.0
499.297058	27.0
502.052277	11.0
526.440552	57.0
529.168396	20.0
538.370483	63.0
578.783447	63.0
579.254761	2548.0
579.391968	72.0
581.412476	11.0
583.364441	51.0
587.868347	11.0
589.133301	64.0
593.99231	11.0
595.662415	11.0
729.196533	20.0
790.545288	75.0
1035.172607	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222522
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222522
SCANS=11039
79.041771	250.609406
117.056	124.536682
135.046219	554.062988
143.072601	1534.666016
154.066025	89.27816
161.062439	242.84404
169.076294	6217.918457
169.090363	70.949394
170.072296	58.174717
170.084137	71815.375
170.09935	703.46582
170.463425	26.991186
170.773621	33.384312
171.421524	27.198994
174.071457	195.889191
175.077621	173.175827
181.074966	179.095306
184.054703	716.858887
200.073959	148.980011
201.082123	11731.55957
280.06781	16460.349609
282.062103	232.855667
371.168823	67.210403
449.146545	1385.063232
450.739563	32.512146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222523
PEPMASS=469.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivabradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1
INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3
INCHIAUX=ACRHBAYQBXXRTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222523
SCANS=11040
37.007496	64.484077
43.018101	204.369751
43.052544	47.058186
45.03429	37.340607
58.065865	236.251144
68.819565	67.824173
70.064339	184.259262
71.048996	89.766594
77.038857	180.223969
79.053627	194.211899
84.083847	67.901886
91.053947	2819.948242
91.069679	28.382507
91.116287	13.454682
93.069817	174.240417
102.04805	189.329971
103.054405	1352.147217
105.032791	62.386833
105.069679	181.157852
106.077293	139.41394
107.048996	830.479797
115.054535	2121.769531
117.069847	4973.606445
118.041313	73.985878
119.049309	809.851013
119.084282	287.576477
121.064674	8075.181641
123.04364	236.119751
127.053795	133.468796
129.068573	169.535492
130.040329	195.113846
130.073181	78.769348
131.049042	3669.163086
133.064072	940.753296
134.072311	1298.952637
135.044922	166.006271
136.055466	102.59536
137.060211	497.729767
144.056656	99.302711
145.06485	2257.358154
145.075806	123.585602
145.907364	54.354641
146.035416	73.495636
146.072418	29934.259766
146.085159	300.265137
146.187698	90.095398
146.248871	27.481068
146.425919	14.566153
146.705826	43.738083
147.043747	723.126587
147.09256	46.824814
147.347961	21.069109
147.479355	11.489994
148.056519	55.999432
148.076279	208.522583
149.060165	442.498657
149.09552	839.574768
151.075211	3159.778564
155.062576	42.674835
158.072632	72.437393
160.075806	148.867889
160.085114	20.676712
161.059967	429.474213
162.067719	3681.195801
162.075546	42.212402
162.082016	59.920975
164.083252	227.868347
165.090576	382.359283
174.067276	140.050201
174.091904	450.211487
175.073044	72.123245
175.099869	2265.533447
177.091034	53118.191406
177.115952	21.838717
177.410797	17.00806
177.479843	39.903419
177.859772	26.821928
178.07666	14.446528
178.178818	30.502359
178.403046	16.275784
179.107559	380.719696
179.276443	17.003426
189.090576	305.225616
189.113937	58.214317
190.086548	79.87384
191.096115	445.935181
204.136078	82.481949
206.117584	10072.219727
206.130737	84.091003
206.86203	15.175274
207.246216	37.297501
207.279663	27.731316
207.77417	29.28723
218.115067	67.653923
222.147293	64.522316
234.111099	35.569511
246.113144	50.358444
247.117645	73.279762
248.126099	26.505243
260.127808	362.608154
262.143768	28774.822266
263.170807	41.28093
263.911194	13.137259
264.228607	14.725402
264.656677	17.333635
305.184753	61.487091
469.270996	350.095123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222524
PEPMASS=636.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCO371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)
INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222524
SCANS=11041
58.065697	491.029724
69.033257	425.614655
82.064415	275.817413
86.059837	2145.316406
94.066811	156.336517
117.070152	272.403381
129.069412	89.859871
131.072586	426.273895
131.085571	1915.566895
141.056915	85.823776
145.104568	74.393845
146.060806	247.522293
146.095703	2275.416016
146.104309	253.631638
148.113297	303.75238
149.096069	343.506378
156.082031	1448.120972
156.093628	109.835464
158.096909	599.61731
159.06752	452.133179
159.105286	255.858734
160.112808	284.654663
162.128632	99.129509
172.073746	258.309967
172.111832	282.667725
173.106018	204.98407
173.11998	1249.500977
174.091446	23914.794922
174.473404	19.606157
185.107956	138.823776
186.127213	412.091888
188.030396	115.766457
188.143768	102725.898438
188.159592	5227.773926
188.443298	63.559448
188.550568	218.112518
189.080612	43.777069
189.10408	61.63694
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231.147034	156.843948
241.133652	368.008484
257.129944	659.875427
259.035583	42.518047
259.122559	354.997101
259.144928	251697.46875
259.16449	17469.376953
259.482635	21.098726
259.612122	352.826965
259.622375	636.231934
259.664825	19.26964
259.973694	32.82378
259.997162	42.046711
260.209259	39.134819
260.285797	114.325897
260.399353	18.093418
260.515991	34.140129
260.768921	12.347134
260.796417	30.481955
261.061768	19.823778
261.335907	14.787686
261.965942	27.917198
312.100189	266.253662
379.178009	52.352444
421.190491	177.357758
572.247803	728.469177
573.250977	141.307983
608.219177	374.056427
635.438538	69.445862
636.144653	105.860405
636.189026	390.588226
636.211975	37161.640625
636.242981	758.809082
637.1875	106.64225
637.238953	218.181488
637.562378	11.782378
637.579956	33.611465
762.637573	10.782378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222525
PEPMASS=604.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropifexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1
INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
INCHIAUX=VYLOOGHLKSNNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222525
SCANS=11042
37.007759	395.050293
39.024082	927.478333
41.038895	3674.736572
51.022938	348.378571
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55.018162	986.111511
55.05476	491.389893
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67.041512	120.670105
67.054253	7063.923828
68.048912	302.533905
69.022507	94.534523
69.03376	69434.84375
69.043739	1966.583862
69.274567	178.136826
69.280327	142.457047
77.019112	115.252419
77.038307	5396.131836
77.046677	85.990318
79.054138	427.88504
81.033905	226.203995
81.069534	389.613251
85.061646	128.922531
91.053825	7878.749023
91.064598	181.25705
93.069809	13783.702148
93.081978	134.932159
95.029434	318.613251
95.048759	3253.697021
102.033867	74.145264
105.04216	157.038742
109.064896	1345.509888
110.038414	215.185257
115.054184	503.361176
121.044792	183.243362
122.040733	632.731323
123.02388	201.912842
123.03315	105.689468
124.086746	71.825058
128.049622	326.262726
130.039902	440.245239
140.048187	93.941895
141.069977	683.916565
142.065125	512.311768
144.044266	568.683167
146.05101	110.903152
148.056366	2061.368408
152.061615	134.806305
153.055817	120.456421
154.064575	536.263977
161.062317	97.300842
162.037491	71.718529
162.070694	509.302704
166.063904	100.960014
167.072418	1274.137573
168.015503	314.981262
168.025513	736.150879
168.080032	2412.778809
169.065811	204.136826
170.06514	84.805687
174.069092	106.107155
176.051285	358.836609
176.060425	144.000626
186.002609	96.970947
187.036835	1144.563721
188.032227	3344.094482
188.043182	176.630814
188.050842	506.906281
189.016083	237.126526
194.040619	431.458923
195.003677	123.320839
195.062912	100.514526
196.075546	1356.082153
198.001358	1116.420776
211.008667	265.147156
213.012756	8081.054688
213.024796	133.855133
213.038239	89.679787
214.047592	15476.742188
214.065567	144.05011
225.013718	1342.657593
226.043671	116.770393
228.026627	504.401428
228.063614	46796.1875
228.080475	541.430481
229.079468	310.571106
236.020065	76.475792
239.027481	509.852844
240.062881	897.721497
241.067139	174.213684
249.010117	102.495781
251.030762	516.370911
254.07901	2790.131348
254.10173	77.282097
262.067108	1094.94751
264.080963	231.154953
277.044281	1129.172729
279.061523	1073.783691
282.074097	50098.78125
284.08725	438.822845
300.082092	175.952209
305.075348	6157.368652
321.072784	651.043579
323.085876	695.33197
586.121704	446.474396
586.142578	23239.888672
588.171448	195.04715
589.127319	86.194313
603.91748	132.6828
603.956909	99.815369
604.078369	120.193619
604.151184	186404.46875
604.183044	7367.969238
604.391357	112.824364
604.883484	453.05368
605.401245	167.612
605.866028	71.048424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222526
PEPMASS=377.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=picotamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
INCHIAUX=KYWCWBXGRWWINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222526
SCANS=11043
65.038307	901.493835
77.038719	393.421417
79.053864	174.031799
92.025543	116.611137
92.049606	4768.516602
92.062119	81.89283
93.05761	83.486938
103.018005	332.708466
105.035965	49.7948
105.044548	61.691105
106.066124	76.962845
107.05938	254.492447
119.011787	211.562897
120.045486	85.209633
134.033981	25.116798
135.043854	214.574722
141.070557	147.498734
156.081223	93.07428
163.038391	1235.023193
166.065262	120.473328
183.094025	94.673767
198.055878	185.549988
269.092468	12439.085938
269.109741	32.370216
287.10318	273.922791
377.163696	159.270706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222527
PEPMASS=835.905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPENTOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
INCHIAUX=IUNJANQVIJDFTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222527
SCANS=11044
39.023136	38.772854
41.0392	53.665741
43.018978	61.578571
43.054348	46.812294
71.049477	1962.395264
71.060631	42.009483
131.070511	59.528023
374.983429	88.286163
449.026489	26.488855
450.024506	47.227478
463.034821	225.673782
466.047028	180.805237
498.876312	16.709106
540.085266	60.696533
574.911865	91.328285
574.919922	79.417953
589.939575	65.442032
591.927795	36.718826
591.944031	110.200729
616.928711	450.97406
616.942871	26.261002
626.776489	127.33857
652.78241	18.669821
652.790771	35.102112
652.798462	46.194942
652.823547	19.096798
653.773987	156.841202
666.96637	25.005522
666.979858	26.115038
717.832397	55.665264
717.85083	29.41683
744.843628	48.447567
761.868103	50.493225
803.879333	666.956909
805.858948	22.119457
817.856018	27.222759
817.889648	561.634094
817.919312	72.344658
818.88147	30.960323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222528
PEPMASS=372.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-1386 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1cnc2c1c(F)c(F)cc2)c1ccc(C(C)(C)C)cc1
INCHI=InChI=1S/C21H23F2N3O/c1-13(14-5-7-15(8-6-14)21(2,3)4)25-18(27)11-26-12-24-17-10-9-16(22)19(23)20(17)26/h5-10,12-13H,11H2,1-4H3,(H,25,27)
INCHIAUX=FPGNKXCEPARJDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222528
SCANS=11045
198.090302	59.666134
240.126419	394.126343
255.115631	190.634949
267.112671	168.617752
267.14743	293.240204
269.124817	105.67083
279.150635	129.031189
295.145294	122.282387
311.176239	917.911377
337.156494	121.297981
355.166504	206.751999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222529
PEPMASS=450.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bederocin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(F)c1c(Br)c(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)s1
INCHI=InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
INCHIAUX=BGJMKHPWCFXMOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222529
SCANS=11046
58.995068	146.173294
109.042534	616.280212
132.043655	46.835579
134.018097	1252.866089
136.01532	87.41993
146.058289	215.653412
153.017258	1231.825195
154.024292	2533.297363
154.036835	84.030251
158.061447	140.458725
161.069641	174.87439
173.071426	948.837585
187.087875	894.184326
192.978714	37.701412
201.10257	4226.678711
212.938461	697.752258
213.105682	210.242355
214.934814	551.942749
218.13121	768.076538
232.943207	21108.445312
232.961273	112.017105
233.97551	73.891815
234.426636	31.813877
234.941238	11084.489258
234.951645	209.24675
430.054932	180.464371
450.064026	175.787445
452.061523	228.017578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222530
PEPMASS=444.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenolanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1
INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222530
SCANS=11047
43.018059	380.661835
55.054222	755.692383
57.069695	369.249359
67.05484	77.526741
85.065186	424.308533
129.055908	71.68779
143.061523	33.329231
144.066849	108.352142
155.06163	117.201889
156.06572	126.087646
157.075027	134.117905
161.072525	48.271484
167.07193	59.893658
169.062958	204.427658
169.076126	59.656185
171.092285	79.176147
181.07692	51.257183
185.072693	123.501465
193.076706	104.900497
194.085785	99.016548
207.091476	263.952148
209.108246	316.600403
273.112061	145.124756
286.122101	30.069431
288.102448	73.110588
289.110016	399.745178
301.108917	1010.716431
313.108643	391.937012
315.123535	128.593338
326.112579	70.177994
326.121094	43.378326
326.131561	62.161922
327.126068	203.286469
340.131317	185.346588
342.146912	358.932343
355.153534	1285.212769
371.14859	22.531197
373.166077	26453.277344
373.188141	212.489059
374.618866	27.740503
377.415131	22.541134
386.174469	901.522583
386.202942	57.936977
387.223022	36.19109
397.203705	447.306488
399.178375	245.415115
415.212036	117.98436
426.901855	27.843918
427.212921	20653.660156
427.237122	83.848724
428.044891	34.765011
428.069977	30.723446
429.800385	18.009809
444.239807	4422.909668
445.275421	41.964764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222531
PEPMASS=434.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222531
SCANS=11048
36.219402	44.555996
39.02383	112.42717
41.039364	290.039825
42.034294	2204.314697
43.018261	104.527687
43.054657	80.982094
44.050091	153.135147
45.033829	637.957458
53.038723	158.959488
55.018101	108.240028
55.053585	89.825317
56.049679	278.078827
57.070618	53.59565
58.06514	563.494568
65.038986	47.962337
67.055229	402.996765
68.049324	386.397552
69.069443	378.565186
70.065094	10701.260742
72.044411	195.499649
73.028915	63.469429
73.781143	34.643547
77.039078	157.935654
79.053909	1363.753906
81.069717	2866.990234
84.081024	4486.935059
85.051598	222.429993
86.060051	47.454227
86.096573	1796.158447
87.043274	164.890198
88.076149	192.943558
89.891136	45.495831
91.053963	1167.937744
91.061455	44.615143
93.069832	215.422882
94.064514	46.324631
95.048653	48.75457
95.085243	107.176445
96.079964	173.258011
97.064598	831.730774
97.072365	44.87851
99.044594	186.86113
103.054398	898.231201
105.069786	132.853821
107.048515	198.963928
109.064896	1216.719116
110.072502	57.308868
113.059486	123.941856
114.063019	48.822861
114.081329	94.902863
114.091255	77867.734375
114.104111	706.538269
114.401917	124.659882
114.408623	74.038406
115.053802	33.374126
115.087189	240.412598
119.086334	122.329819
121.066025	98.276131
123.0793	85.07415
124.051018	64.774925
125.059685	44.721149
128.058914	46.647442
129.069199	107.573112
130.087265	290.07309
131.048828	220.615051
132.052216	88.596069
132.101852	6581.231445
132.117798	90.786377
133.064758	40.006634
135.043396	55.573124
135.079788	398.427063
139.075363	864.076599
141.091141	534.376038
143.08432	69.732613
147.042908	108.387535
149.059402	928.996216
151.037979	80.87307
155.086731	43.763996
157.099792	49.915665
159.044159	6817.556641
159.053757	45.215153
159.057816	75.67292
159.082413	41.217552
160.086349	40.717945
161.062195	92.764496
162.066208	39.927525
167.069931	63.654205
174.103607	73.214188
175.076019	284.230072
175.108551	41.610073
177.055191	1344.272949
179.082367	84.185966
180.073837	46.311111
187.041214	88.016037
187.110504	55.878242
189.089981	71.303719
189.128998	125.261978
193.050323	304.930847
195.065216	9775.637695
195.079285	104.724731
196.08165	65.45079
201.053833	51.403122
201.091476	52.444996
202.098969	124.105309
205.047958	66.863846
207.056885	61.927544
207.065399	7965.307617
207.101074	40.286846
217.12207	101.907509
219.06459	66.735336
243.101395	44.187641
257.118164	47.164646
261.11322	434.814545
261.123169	35.168732
270.090851	39.186672
275.126007	161.859116
285.112366	6836.894531
285.133392	110.725189
286.125885	67.18541
303.123627	1532.276611
347.145508	424.778412
348.156525	47.147442
434.217712	4028.741211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222532
PEPMASS=456.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222532
SCANS=11049
70.066292	157.404175
114.091087	3111.284668
114.103683	32.792072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222533
PEPMASS=489.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12966276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1
INCHI=InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)
INCHIAUX=ZVUSKJPRMYQKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222533
SCANS=11050
44.049576	37.657181
53.038616	80.382965
56.049515	64.594551
65.03817	416.616974
67.053787	726.769165
69.033119	223.189072
69.071426	59.527966
70.029037	162.122208
70.064743	78.380295
74.061508	76.398712
80.04892	272.950531
81.033524	211.710083
81.043274	63.156822
82.065392	323.159637
84.080383	423.76358
92.049034	2440.774414
93.057449	2298.537598
93.068275	66.271736
95.048653	595.652588
95.073151	80.885101
100.075256	66.701805
107.062561	232.454651
110.059784	436.51236
110.095558	45.976128
111.091599	150.184311
112.074974	717.713867
117.057526	43.414787
118.065636	97.496002
130.064728	195.919479
132.056	218.359711
137.07106	118.991486
137.083435	90.901207
138.091553	1156.14917
143.073853	118.271431
156.101974	518.041931
158.098068	250.365707
186.034668	26.843109
227.048187	136.748322
229.040909	83.076538
242.061462	57.916527
255.069611	121.212906
267.063904	54.690746
280.075104	32.881035
281.087067	39.189018
281.095245	36.177952
292.091156	196.61644
304.090179	87.757065
307.100037	320.187988
308.107819	971.627441
309.117096	1002.74115
317.086273	812.315125
317.102478	19.927006
318.064026	55.245667
318.071503	383.832611
322.103027	167.387283
334.109955	169.542709
335.095673	50.787285
346.111542	328.477081
348.12796	150.641418
360.099701	42.195251
360.126709	2040.327759
372.127106	351.945068
385.145538	700.233215
386.155701	84.831261
400.159576	12045.222656
400.18042	191.236069
410.145264	519.472229
410.164459	55.139561
411.12149	26.031567
411.13031	229.393951
428.154175	26827.419922
428.180389	100.961021
429.194672	74.808273
429.401306	36.619476
429.624451	13.4636
429.899078	18.057236
430.148132	725.202393
430.505005	13.83908
431.438446	14.454787
446.16626	497.983154
453.188843	81.159065
471.196381	2227.484619
471.211365	30.173161
471.229706	40.781139
472.204285	146.761169
473.193604	88.005745
489.181335	21.145765
489.206757	19344.550781
489.232361	114.99749
489.275513	24.897024
489.290314	33.869061
489.335022	35.5443
490.635254	32.124176
491.145752	10.13076
491.218628	141.695831
491.516571	20.228117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222535
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Femoxetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(OCC2CN(C)CCC2c2ccccc2)cc1
INCHI=InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3
INCHIAUX=OJSFTALXCYKKFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222535
SCANS=11052
23.732279	11.0
37.009655	49.0
39.023682	142.0
41.038734	70.0
42.033714	295.0
44.049793	638.004822
57.056988	62.0
58.06506	223.0
65.03772	63.0
70.065941	160.0
75.712845	99.0
79.056175	137.0
82.065742	104.0
84.080162	1772.0
84.144653	28.0
84.791328	12.0
91.055717	140.0
110.214432	11.0
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115.054718	108.0
137.056519	159.0
143.086197	128.0
146.098465	80.0
164.077621	119.0
166.841324	11.0
168.313339	11.0
186.130081	122.0
188.14325	177.0
203.100082	27.0
218.626587	11.0
224.150925	11.0
312.194824	631.0
348.91272	11.0
355.645538	11.0
399.337189	11.0
402.671021	11.0
416.862854	11.0
554.184631	11.0
810.576172	11.0
835.048035	11.0
976.326233	11.0
1019.308899	11.0
1077.791382	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222536
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222536
SCANS=11053
42.034489	80.927063
44.04987	734.711548
55.05389	90.441383
56.049873	415.588196
58.064934	363.35083
67.056564	56.468655
68.049095	84.74894
70.064972	503.128601
70.068741	75.662148
79.055077	48.070698
82.065338	151.18515
84.081047	157.766815
91.054169	1205.206299
96.0811	108.838661
97.089165	71.861382
98.095963	284.838226
103.053848	132.883316
104.049606	48.418861
105.069695	142.421997
108.079239	43.033508
108.088737	88.9842
110.09539	301.458008
112.112625	349.385071
115.053566	152.620697
117.057465	43.058712
117.069084	157.308289
119.086899	82.160927
122.095261	111.963081
128.048294	44.314419
129.069336	94.923271
130.064392	211.099518
131.08374	54.64238
132.080505	94.020576
134.096664	230.54155
136.111008	106.160011
141.069733	71.39946
143.073944	96.184502
144.081223	263.552002
146.09668	54.318344
156.080643	149.278534
158.095978	241.582138
165.068832	153.378021
167.074524	145.234207
170.056046	93.978882
171.09111	95.032608
173.108932	48.671303
174.055176	73.679924
174.090775	44.454491
178.077866	84.996864
179.076141	73.97757
179.085236	111.912102
180.080978	258.97113
181.07724	61.20673
185.106552	52.552814
188.07045	102.025848
191.074478	174.263016
192.090317	91.557449
193.090103	336.822937
193.100357	152.762405
202.08725	52.652054
204.08139	288.718658
206.095734	674.576965
207.116302	58.012882
208.111893	788.532593
208.131348	137.159378
211.136398	50.777866
212.069763	75.434395
216.103104	120.101074
217.090271	88.037735
218.096024	230.921753
219.115341	49.889263
220.112488	650.134705
222.117859	160.943115
222.128265	1778.882812
224.072083	52.468086
225.078354	68.926773
230.115097	64.581841
232.110413	54.237446
232.134064	102.759674
233.114609	82.128899
233.122772	193.86412
234.12793	1419.812744
235.119308	82.339325
235.12468	179.868958
236.10701	87.112991
236.143906	2201.591309
237.07576	113.085526
238.083145	137.227005
238.088318	76.157898
245.117004	53.894146
246.124237	161.326782
248.132019	286.415771
248.142838	584.926514
249.16362	42.875992
250.086441	388.482544
250.120773	91.802025
250.159515	1093.95105
251.096176	391.448059
251.156113	212.509323
251.170853	73.239166
253.109863	1167.333496
260.13443	49.419838
260.147125	223.019485
262.122498	233.189011
262.160583	126.361519
263.095673	79.365242
264.102051	258.545685
266.117645	6137.769043
274.120483	124.482109
276.103302	116.389099
276.126312	337.542511
276.139496	159.529282
277.110291	366.497955
277.17041	1702.195557
278.171906	83.493912
279.125763	1064.025757
279.184967	2047.47229
280.133148	8949.755859
282.132538	49.807678
282.148743	2780.248779
292.134247	507.143829
294.135742	332.64151
294.149139	8579.436523
296.17215	189.092224
305.143982	228.735626
305.164581	521.013489
306.141785	57.845024
306.150177	1504.382812
308.150116	186.425156
308.164642	8048.816895
308.187927	52.133232
320.163788	414.990265
321.124786	51.490616
321.151123	95.546341
321.160492	1090.900269
322.169159	2592.295654
322.180298	4646.617676
323.120209	43.37981
323.175537	6365.974609
323.202881	50.921474
324.194794	576.960083
325.170288	61.700623
334.180115	310.698395
336.184814	56.96883
351.122986	40.371265
351.171051	47.245541
351.207092	22451.052734
351.228058	226.828201
351.379791	43.76741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222537
PEPMASS=361.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222537
SCANS=11054
51.023361	30.862932
55.054302	407.948181
67.054741	39.734577
81.069977	41.866623
107.027008	59.98035
134.040344	171.323639
148.055298	48.560776
161.050964	640.313232
162.070663	126.073326
163.072617	51.845623
173.052475	75.372963
174.059235	85.697479
175.066071	158.755264
186.060181	84.530426
187.063477	23.440956
188.074066	32.588188
188.08197	84.98941
188.088989	126.225533
189.081085	468.906769
199.065674	34.51347
200.07309	47.863556
201.045044	168.684235
201.05275	43.250187
201.083176	175.953766
202.066971	10.669027
202.083923	42.999058
203.093292	53.615147
209.07135	43.497112
214.053925	97.07415
214.08754	80.359253
215.060287	58.16534
215.098709	107.310608
221.071777	33.885738
227.099167	100.903107
228.070496	45.56786
228.103394	60.044292
229.040756	264.440338
229.077255	40.291054
241.038284	41.451683
243.057495	44.404884
257.072968	532.305237
259.08786	75.316338
269.064514	51.489315
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281.094391	76.316849
283.08786	743.96521
283.101196	20.661743
299.120178	236.763321
301.095062	257.2229
301.101379	355.468903
325.134216	303.976532
343.045532	25.281569
343.131073	34.442135
343.145538	37562.765625
343.166748	181.689636
343.69754	18.738495
343.763855	12.389529
343.973358	11.55939
344.072357	12.415721
344.129639	29.945332
344.174713	70.266289
344.183746	63.383972
344.256012	27.414036
344.327789	16.74692
344.367584	15.444109
344.377319	27.098467
344.532867	17.08255
344.654266	23.30542
344.698639	32.681767
344.831329	32.299194
361.15686	2525.648682
361.177612	41.366634
361.204651	24.303726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222538
PEPMASS=517.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-C39RW7KT94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)
INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222538
SCANS=11055
77.03875	104.0
167.086884	75.0
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283.14032	122.0
283.154724	1101.19165
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401.172211	68.0
433.243439	107.0
459.2388	45.0
475.235168	64.0
475.444031	32.0
629.841614	11.0
761.40625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222539
PEPMASS=390.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antihistamine-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1
INCHI=InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3
INCHIAUX=YGQQBKYVKLZEMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222539
SCANS=11056
48.690804	27.620255
55.053703	59.186131
59.029327	68.257698
63.023026	58.959045
67.053673	133.337341
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172.08725	1246.070801
172.099533	1738.852661
172.11116	28.222092
173.095078	1494.500977
174.09671	51.583645
181.072571	46.677803
182.083008	775.682129
184.086655	1441.531982
186.102295	1054.384399
198.102921	3737.058838
199.094559	53.393555
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199.123886	49.099735
199.132858	33.533123
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211.097916	3670.653076
211.111786	37.110924
212.105515	4177.975586
212.117599	261.240479
225.111343	63.36636
238.120712	113.932892
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280.124512	363.484741
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282.182159	53.194866
294.162933	54.959656
294.17157	154.47818
308.155151	3928.209961
308.173553	28.025257
308.192291	33.427975
390.209106	4925.471191
391.243439	16.230989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222541
PEPMASS=424.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-122047 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1
INCHI=InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
INCHIAUX=UBHKJRYGKOSQDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222541
SCANS=11058
42.034878	111.4711
56.050331	29.856344
58.064976	501.340179
70.030441	104.826706
70.065208	299.009613
70.069321	38.879063
82.064522	180.93428
83.059288	52.265415
84.081589	164.730362
85.076591	340.992096
99.091904	674.370178
103.040581	40.549427
127.08606	2315.988525
127.10144	30.547266
151.02121	37.671631
163.021255	565.635254
165.015488	33.228806
165.068924	13.775369
191.052399	84.799881
195.079468	52.552219
220.07576	17.701027
223.076309	392.579559
224.05423	56.903069
238.037277	116.015747
238.098602	3398.156494
238.112289	16.788912
240.060699	25.130859
250.028946	102.394402
253.054993	598.104004
253.062805	110.421387
256.05127	38.938534
264.04892	80.958115
265.046082	20.001059
265.055481	450.75647
265.06131	16.957144
266.02533	108.719078
266.038208	19.782227
270.069855	177.55368
281.050446	2313.582031
296.074615	3792.175049
298.0737	76.534554
298.090027	2550.588623
299.123169	16.89481
299.757721	23.772448
309.081207	105.187965
323.084717	726.346008
324.048218	14.627474
324.068176	6221.771973
324.081146	24.919542
324.093811	116.75016
324.10614	1511.142334
325.066345	27.264523
325.089111	72.546509
325.100189	53.143288
342.079193	809.298279
352.077667	42.899475
352.088348	13.995865
366.103851	350.753601
367.110504	8053.362793
367.12793	38.974121
369.108429	166.821365
381.093842	20.015337
381.126801	5636.064453
381.143311	119.73571
381.158722	55.347939
382.886536	30.256233
383.120972	93.525856
383.124359	56.380604
391.131256	68.322792
393.127472	756.001709
393.157318	40.30521
406.157959	1436.083862
406.17981	52.414253
407.157349	26.555864
424.169739	422.497467
426.173248	25.47908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222543
PEPMASS=437.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=G8XHQ3A39H [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)
INCHIAUX=VJRVZEJVUUHRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222543
SCANS=11060
20.773495	11.0
38.963608	258.0
51.931522	11.0
63.660679	11.0
143.829269	11.0
212.850266	11.0
218.719498	11.0
221.029755	11.0
239.166031	46.0
275.030365	11.0
276.532684	11.0
304.296417	11.0
792.222351	11.0
891.018616	11.0
931.410583	11.0
945.517822	11.0
1043.053833	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222544
PEPMASS=399.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=G8XHQ3A39H [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)
INCHIAUX=VJRVZEJVUUHRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222544
SCANS=11061
42.034531	145.094971
43.018162	29.326668
44.050266	222.567749
45.03429	57.326805
46.067307	27.465591
50.015423	147.818054
54.034256	70.535332
55.017872	499.388641
56.013092	929.180054
56.049328	329.227814
58.028885	163.643433
58.039715	43.649605
60.048748	105.513725
65.038757	268.869904
72.043884	405.164459
73.028099	525.299744
73.032455	35.619465
74.023048	750.966675
76.030457	1386.988525
76.03923	925.697449
76.048019	55.023117
77.047089	64.022408
79.019211	86.522011
79.054436	322.798737
80.048294	41.743931
84.044403	3399.942871
84.053818	32.851849
91.054535	206.836212
93.033119	378.034729
93.068939	107.237892
102.055077	1936.876831
103.01796	1175.831543
104.003204	85.381859
104.018158	114.709114
104.025269	17945.804688
104.036621	232.401871
104.044647	57.454514
104.651764	11.867208
104.767624	26.275312
104.894669	14.318718
105.03318	176.979965
105.057098	217.353195
115.056061	66.459641
119.071991	229.362076
120.044937	64.42865
121.028252	10831.356445
121.038582	444.956573
121.043678	88.831993
130.049652	3217.538086
133.029205	126.767242
133.039795	979.841309
134.059479	115.691086
139.053055	160.318848
141.066818	145.182678
141.07428	217.451614
147.007217	581.359497
147.044464	145.763168
148.075516	811.002686
148.082535	38.56168
150.103027	116.718422
151.054474	210.274551
152.061676	1854.051636
154.077469	34.109356
165.016708	84.113976
165.070938	28.003962
167.049728	69.477196
168.057388	64.073738
169.064911	186.949783
175.039001	2663.97168
175.059769	59.945553
176.082108	10465.919922
176.096512	20.974319
179.050293	97.306313
180.057297	512.531067
181.068893	38.619312
193.050034	32.093128
195.043777	389.343445
195.0784	82.071449
196.051422	1739.395264
197.068558	17.372713
198.067505	2991.815918
207.055588	115.165222
208.063812	388.444763
210.067856	415.017609
215.068588	111.513634
223.03978	164.200546
223.075317	216.088608
224.047958	146.874802
224.108597	25.121496
227.063416	42.267315
227.070221	307.028412
227.07608	40.1731
227.080917	16.709394
242.114914	41.448689
243.124405	59.619316
250.072342	582.388062
252.078201	3529.914062
252.097824	55.917969
252.116592	104.662766
265.111664	52.79945
269.080292	280.21048
269.088318	48.166882
270.08075	23.696941
270.113434	116.691483
270.12439	4909.490234
280.097198	53.992699
281.091125	109.167862
281.103149	269.773529
282.115845	33.865593
282.124969	442.651062
282.138031	71.421097
284.088531	159.553833
309.101898	108.634354
324.134857	2105.930664
324.155243	31.47443
326.451843	13.657409
327.108673	524.580994
327.116821	103.638985
342.139587	77.100883
342.149506	110.974045
353.157959	40.254459
399.167145	454.646973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222545
PEPMASS=400.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=286456-42-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
INCHIAUX=BQDUNOMMYOKHEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222545
SCANS=11062
37.007988	56.198856
39.023251	71.754288
41.039127	154.084259
42.034206	547.781677
43.018406	45.910751
43.030384	61.478207
53.039188	68.014465
54.033863	3105.804199
54.040447	73.018768
55.054405	72.548645
56.048599	64.321709
57.045128	42.743603
57.069931	1480.340332
57.074627	40.858101
65.038872	46.006973
66.033928	130.504501
66.04567	37.227741
67.041824	84.455811
67.054459	181.982117
68.050774	95.771881
69.044724	1323.830566
77.038498	380.713837
79.054222	941.824158
79.064941	51.722359
80.012817	140.104477
80.041794	40.940121
80.050171	65.439987
81.032944	92.15609
81.069618	1261.507446
81.079147	53.936707
82.028755	42.974472
82.052071	29.439756
84.05603	132.167496
91.040909	34.967621
91.054634	240.981613
92.04982	29.360474
93.057175	936.622986
93.070457	144.655869
95.049477	187.216171
96.045578	109.841446
96.055443	26980.195312
96.06575	180.516556
97.052574	342.888702
97.063431	611.699585
97.07399	34.786079
98.071671	387.09201
105.043884	67.14135
105.069229	119.493507
106.065033	271.895477
107.061607	37.747528
107.085609	114.316544
108.068192	40.048744
108.080498	1251.762085
109.051102	116.842293
109.074165	73.587318
110.05455	30.726019
110.059418	86.140808
110.070877	174.297226
111.079887	34.894669
114.066605	143.954575
119.084518	31.098188
121.051086	142.467209
121.075859	61.418896
122.072052	77.686142
122.097282	109.508652
123.0672	69.651192
123.079414	54.005432
123.091446	200.866745
123.100204	64.907944
124.050003	53.714714
124.073959	30.096197
135.068314	85.859634
136.075745	931.282043
137.083527	111.703552
140.029831	192.129883
149.069977	58.39172
150.06662	79.97802
151.07399	88.802315
163.091309	33.352913
166.09581	34.653114
188.119202	41.916145
189.121704	29.546261
200.106033	36.500591
206.053177	123.823074
208.068161	51.634914
215.129517	41.813629
217.106461	34.585068
218.114716	69.036255
219.060623	37.933079
219.118271	29.925335
232.06546	50.414066
233.140381	61.148769
234.047119	201.223892
246.086777	38.645988
247.090836	89.136002
248.053741	53.985947
248.097916	67.058334
261.091644	30.155706
262.066437	732.539978
262.114929	795.612488
263.073547	63.948597
272.099365	32.592449
275.072723	71.283867
275.088654	35.569828
289.089539	1752.924438
289.100372	121.427376
290.089722	154.053482
290.109406	431.280518
290.121887	53.365215
291.106384	30.825962
303.107056	138.575333
305.104034	33.878014
305.12085	13504.139648
305.141327	70.97673
306.112244	32.406799
306.139435	42.198486
306.153259	37.153606
317.106995	43.263321
317.121826	304.849396
380.165253	43.573429
385.149048	146.676865
400.072815	39.761303
400.16922	15698.605469
400.188019	85.603905
402.165771	64.737724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222546
PEPMASS=464.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222546
SCANS=11063
107.059982	44.849159
193.086304	109.128227
229.094742	50.208286
230.102829	88.26255
464.162628	369.224304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222547
PEPMASS=442.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222547
SCANS=11064
43.054886	72.55117
53.039021	107.39682
55.054447	1762.223755
56.064106	75.98761
73.064636	5800.108398
80.049057	603.951355
83.047928	108.068962
84.055061	113.438713
107.060211	14892.154297
107.070419	194.307678
107.904457	20.55057
108.056908	196.977386
108.068031	39166.128906
108.079903	238.336334
108.375443	26.633869
108.531853	12.957962
109.05159	451.188385
109.296288	17.699881
115.05304	122.976768
121.076843	127.488602
128.062302	269.624329
129.068985	509.847656
131.072128	194.444366
134.04631	295.414032
134.080536	68.05899
134.095322	196.333282
141.069427	102.880547
144.08165	131.303207
146.084457	86.181671
147.089203	52.254234
155.071854	500.621582
156.080673	2565.208252
161.070816	375.351776
161.106003	556.960022
168.081131	81.046326
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170.096603	5021.617676
171.090836	82.553688
171.103531	5182.982422
171.119705	54.401428
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185.107971	123.251099
186.090973	239.565948
188.108459	215.388153
190.109787	616.241272
206.064926	64.467445
207.110413	220.27359
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208.120697	33050.605469
208.136337	132.407013
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236.07457	402.343048
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264.143372	66.537468
278.164917	685.815796
331.17038	52.178318
342.126709	220.232986
342.138153	45.078037
352.114319	239.822403
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360.208405	62.32235
363.190002	224.416183
369.11026	86.619179
378.216553	248.104889
396.173889	199.841476
424.169342	59.109436
428.156738	69.244095
442.17926	584.269287
443.198822	64.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222548
PEPMASS=374.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cdp-840 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3
INCHIAUX=UTUUPXBCDMQYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222548
SCANS=11065
55.017368	97.771408
85.029251	86.270859
91.054298	161.754974
103.052917	85.44133
104.049034	44.328289
115.053757	115.151062
128.061356	86.843071
129.066025	87.389015
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141.069061	476.069031
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153.081085	188.88858
153.085831	34.156151
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154.748535	19.149794
155.048019	114.231949
155.087128	60.872684
156.056335	95.804573
165.069748	134.119858
169.062576	668.123718
170.072495	1526.949463
180.057022	3196.942139
180.074097	40.71278
181.064789	11904.023438
181.076401	76.638763
181.08046	53.700565
182.097183	168.324921
185.09613	243.248138
197.058762	349.918152
198.066864	2060.476807
212.914932	51.576756
213.0784	79.632759
213.091034	53042.871094
213.108368	358.721893
213.515289	25.141466
213.524475	15.026554
213.598648	11.408095
213.787582	21.925669
213.806122	21.688469
213.860413	12.425458
213.908432	44.255013
213.925461	13.936942
214.035004	28.286488
214.428162	18.290863
214.516571	43.420063
214.566315	12.309993
214.851501	10.853588
214.910065	19.567379
215.667328	17.565228
281.153473	21596.441406
281.171844	115.549179
282.172211	47.498798
286.228394	15.284554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222549
PEPMASS=446.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Basmisanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
INCHIAUX=VCGRFBXVSFAGGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222549
SCANS=11066
43.018253	2989.0
43.024132	84.0
43.80439	28.0
50.492908	15.0
51.022167	104.0
54.033783	75.0
70.066055	125.0
75.022911	84.0
95.029114	2228.258301
101.02578	127.0
101.038071	345.0
101.05735	135.0
102.181458	34.0
104.057045	83.0
106.028915	282.0
113.038994	376.0
121.04493	3111.0
121.637329	31.0
122.023788	2397.0
122.040314	503.0
123.035606	1561.0
123.883873	26.0
124.041382	284.0
124.072746	86.0
128.049744	205.0
129.045792	195.0
133.043015	88.0
134.026703	134.0
135.059647	133.0
137.093292	122.0
147.741364	89.0
147.752823	73.0
147.97818	33.0
148.055801	25538.564453
148.071823	126.0
148.079468	66.0
148.274475	78.0
148.400726	15.0
148.519363	20.0
148.703171	48.0
148.745316	32.0
148.777878	38.0
148.793198	40.0
148.814285	11.0
148.850693	11.0
148.917755	12.0
148.923508	23.0
148.937363	65.0
148.946518	91.0
149.028946	11.0
149.074753	118.0
149.132492	13.0
149.595093	43.0
149.612381	59.0
149.758423	56.0
149.971848	42.0
150.591812	42.0
150.738342	30.0
162.023987	102.0
162.069977	63.0
164.093719	105.0
183.063675	49.0
189.942062	14.0
189.950729	72.0
189.9897	31.0
190.066254	14879.085938
190.08078	222.0
190.249557	41.0
190.843597	11.0
190.932571	33.0
191.05629	11.0
191.440735	25.0
191.54071	38.0
191.679855	39.0
191.784241	46.0
191.864731	32.0
192.398102	39.0
193.222473	50.0
195.85997	35.0
240.494049	11.0
257.05957	4468.659668
257.074646	113.0
257.200562	99.0
258.090485	65.0
258.491821	29.0
259.05722	329.0
329.716034	11.0
445.201477	102.0
494.829315	11.0
870.435364	11.0
931.142151	11.0
1001.535461	11.0
1152.746216	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222550
PEPMASS=477.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222550
SCANS=11067
101.019699	164.180191
107.029198	459.371643
108.981812	25.368538
126.994164	46.787846
127.000893	36.793285
127.014633	78.399605
127.035355	91582.703125
127.049606	1334.740601
127.206306	14.606581
127.362244	172.181854
127.369331	129.456879
127.679413	21.932262
127.717583	18.283821
127.809601	33.223694
127.836555	27.076517
127.844719	43.683689
127.857819	17.476986
127.889755	12.021718
128.02916	112.736877
128.183609	17.245827
128.626099	18.057371
189.104858	65.923691
240.067184	78.042625
339.1073	466.163818
383.118744	195.952667
446.020386	1468.631836
448.01651	1016.654907
477.058807	748.723633
479.060638	643.039124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222551
PEPMASS=499.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222551
SCANS=11068
293.083893	164.569412
293.089874	195.639526
344.010925	216.62854
356.008606	59.940079
356.986267	424.646545
358.979462	286.697296
372.008911	601.258301
374.005371	276.694733
400.11734	41.497181
499.04541	856.305786
501.043854	304.307739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222552
PEPMASS=317.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BW B70C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=Cc1cc(Oc2ccc(F)cc2)ccc1)N(O)C(N)=O
INCHI=InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)
INCHIAUX=UAIYNMRLUHHRMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222552
SCANS=11069
42.034306	602.377686
57.013103	51.961708
60.044422	7381.357422
60.050655	139.123322
61.041912	57.413807
70.030334	92.071442
91.054283	217.062973
104.061852	51.16872
115.046303	43.953148
115.053978	5617.54248
117.068848	340.374634
125.040314	190.478012
127.055328	325.679688
129.069656	9274.319336
129.077179	194.919418
129.085266	132.418732
130.063522	80.457161
130.077576	15061.25293
130.097549	34.82547
130.371155	16.375311
145.064346	328.035248
147.061478	40.103474
155.060028	67.979858
212.066818	62.3587
213.068619	90.080925
241.101959	1147.641846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222553
PEPMASS=497.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-85-8501 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3
INCHIAUX=YAJWYFPMASPAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222553
SCANS=11070
20.145557	11.0
23.888613	11.0
45.032185	91.0
46.136024	11.0
46.670959	11.0
107.084366	30.0
123.081047	159.0
233.607346	20.0
347.927704	11.0
419.599487	11.0
451.203217	88.0
460.168243	88.0
628.454956	11.0
660.203003	12.0
908.374023	11.0
1164.079224	11.0
1173.981934	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222554
PEPMASS=475.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-85-8501 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3
INCHIAUX=YAJWYFPMASPAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222554
SCANS=11071
27.847624	11.0
32.25264	11.0
49.052502	11.0
58.030361	98.0
95.085411	12.0
119.085472	134.0
123.079308	143.0
140.068161	110.0
145.022171	65.0
145.099716	36.0
147.045395	88.0
165.091141	119.0
186.050812	113.0
193.078415	87.0
207.158066	83.0
220.712311	11.0
237.062378	199.0
245.232605	83.0
253.076294	90.0
253.161255	105.0
269.020721	11.0
271.108795	66.0
293.089142	116.0
299.085999	296.0
319.110962	62.0
338.089355	189.0
351.060608	97.0
388.019257	11.0
391.070343	134.0
398.076508	84.0
415.27066	91.0
417.061707	80.0
417.26062	54.0
418.083923	789.158936
418.10553	32.0
459.040283	11.0
475.23175	70.0
475.328461	128.0
477.284851	104.0
544.085571	11.0
616.105713	12.0
719.880554	11.0
1046.160645	11.0
1128.325317	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222555
PEPMASS=577.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C29H36N8O3S/c1-36-23-16-10-9-15-21(23)25(20-13-7-4-8-14-20)31-26(27(36)39)32-28(40)30-22(17-19-11-5-3-6-12-19)24(38)18-41-29-33-34-35-37(29)2/h4,7-10,13-16,19,22,24,26,38H,3,5-6,11-12,17-18H2,1-2H3,(H2,30,32,40)
INCHIAUX=IMBBJVLVGZVJAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222555
SCANS=11072
44.051086	88.383942
55.054691	1173.105957
62.006989	266.890717
67.054329	1591.380981
69.070473	248.551895
70.06498	605.567749
74.005974	48.278286
75.027748	156.48912
75.055573	85.626442
77.037506	111.845795
79.054886	469.971802
81.070038	782.115662
83.085243	1133.785889
85.010445	1116.010132
85.064896	15.299789
88.02121	718.105957
88.039604	92.960983
91.053963	1245.817261
93.069962	1269.046265
95.085724	1093.433716
97.01049	193.617676
97.065002	72.786461
102.035896	1433.538086
103.021324	1002.497192
104.016563	236.922028
105.069824	531.456055
107.085083	698.830261
108.088562	191.820953
109.100914	829.113708
110.103989	98.077904
115.032829	99.553902
118.066162	448.633026
119.086395	189.148438
121.101051	1016.900146
126.126869	708.081421
133.100906	1841.179565
135.117157	2194.594727
140.140503	64.31813
146.03772	36.003582
146.060043	18378.261719
147.968277	11.726853
151.112503	356.327606
152.104919	106.337181
152.143066	2404.786377
165.072968	79.006378
170.152863	139.239792
180.081757	61.897293
184.115219	2423.584473
185.098633	1071.553711
202.126282	2384.801514
209.107315	196.782379
217.12204	55.152081
220.100815	335.123108
221.022537	75.263802
221.107483	244480.09375
221.125336	10949.00293
221.343384	39.635143
221.419876	26.501549
221.455338	67.662186
221.592422	28.148983
221.62326	10.054829
221.823944	10.890841
221.944992	21.384066
222.030487	10.249245
222.058792	67.825562
222.095886	270.986908
222.185165	13.281585
222.225006	45.29858
222.431259	46.542557
222.479645	41.479904
222.849731	31.869883
223.099167	17.783047
223.354294	24.782255
237.102966	3693.936523
239.149246	62.606323
248.118423	6349.885742
248.926071	32.548206
248.942886	71.240585
248.992554	55.715405
249.052948	90.678185
249.103104	179418.3125
249.234909	206.233841
249.56073	339.443756
249.927551	11.953572
250.288589	35.609905
250.296402	47.460999
250.454208	38.002907
250.466599	52.04987
250.539581	12.164638
250.608307	23.819862
250.615799	28.549124
250.959229	27.39884
251.075958	10.97671
251.342743	38.655834
266.129669	22159.5
267.269501	52.61396
268.157166	227.256027
268.166138	27.533585
286.170074	3115.880859
292.108734	6077.175781
293.107819	36.878017
310.117981	173.686325
313.152069	60.179909
461.254822	967.48468
531.259155	45.886074
1264.211914	10.054829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222556
PEPMASS=478.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clevidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
INCHIAUX=KPBZROQVTHLCDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222556
SCANS=11073
67.01738	372.158173
111.04335	173.542252
123.115219	105.180756
165.079636	126.252144
270.031921	88.989151
278.011932	185.356079
302.057373	1118.87439
304.054382	431.48941
306.010498	383.304382
308.007507	295.33667
338.033936	6158.811035
340.032562	2310.387451
360.016724	755.051575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222557
PEPMASS=456.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clevidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
INCHIAUX=KPBZROQVTHLCDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222557
SCANS=11074
43.056347	246.231979
71.048683	908.602356
99.043312	203.089783
157.120605	63.482738
166.086853	368.531738
274.06723	149.115509
278.014191	367.103821
280.010498	109.432838
280.029846	107.716866
287.035461	934.944763
302.059845	118.075294
303.044373	105.456451
306.010864	563.731323
318.053314	324.395172
320.064301	65.568054
321.05545	77.110718
324.017761	171.850296
338.034943	982.30426
340.031219	376.318909
354.029999	11441.722656
355.048553	113.71508
355.980347	64.025398
356.027008	35187.25
356.049652	363.896637
356.34787	34.382935
356.969208	79.036308
358.304382	11.59256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222558
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222558
SCANS=11075
67.041168	58.238892
135.046402	123.575073
139.530655	51.005219
142.064087	31.181902
143.072266	322.5849
169.075974	2253.136963
170.072174	47.121624
170.08345	28850.175781
170.099564	221.287048
170.109802	20.033783
170.980377	15.881729
171.225067	32.019211
171.361755	39.064495
174.073059	99.70591
184.048965	53.964573
184.055054	173.275116
201.082306	5901.112305
280.067261	7894.068848
282.065186	72.840881
449.145691	588.625916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222559
PEPMASS=469.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivabradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1
INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3
INCHIAUX=ACRHBAYQBXXRTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222559
SCANS=11076
70.064041	336.281647
75.04213	59.572727
77.037567	267.243652
84.078423	182.555801
90.046837	39.0168
91.053902	2314.474365
93.069939	334.729309
102.045189	212.6996
103.053444	1089.521362
105.033379	130.817657
105.068665	239.494308
106.040985	41.999489
107.047966	591.484192
109.065155	418.639557
115.053772	1350.983643
116.061409	356.675903
117.069214	4209.745117
119.048058	335.292694
119.084175	521.130005
121.064468	5954.729004
123.042862	135.359604
127.056282	58.072891
129.068436	38.802189
130.037933	89.66449
131.048538	2015.472534
132.080963	88.147179
133.063843	1249.777466
135.042236	265.316559
137.058777	558.294922
144.057449	181.849182
145.064087	2196.737549
145.072632	219.008636
146.062973	123.21109
146.072418	23400.986328
146.088577	149.186371
146.166245	13.673662
147.043411	668.000732
149.060471	312.993134
149.09581	1069.391724
151.074677	2812.79126
158.073898	73.835014
160.075378	208.522064
161.059586	250.005295
162.067734	2671.666748
164.083344	129.116074
165.090485	153.284882
174.09285	201.198975
175.098389	1620.810547
175.108383	186.80751
177.019135	84.518112
177.090759	42828.785156
177.476959	14.632492
177.923767	35.454258
178.033447	16.421913
178.125519	23.570126
178.573608	28.884642
179.108627	99.046532
179.130997	41.619476
179.388306	21.148046
181.450729	22.483162
189.091721	239.769516
191.093918	379.94632
206.117691	8424.107422
206.140396	48.11124
247.123184	88.235306
261.131531	200.351059
262.143738	25582.123047
262.1633	92.898979
263.137054	41.299385
263.156006	124.775703
469.270721	540.238098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222560
PEPMASS=450.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bederocin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(F)c1c(Br)c(C)c(CNCCCNc2cc(=O)c3ccccc3[nH]2)s1
INCHI=InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
INCHIAUX=BGJMKHPWCFXMOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222560
SCANS=11077
75.055832	100.0
152.947205	68.0
153.01326	72.0
154.02713	128.0
157.008133	80.0
201.101212	152.0
214.915787	89.0
215.94162	45.0
231.127548	108.0
231.144272	30.0
232.943039	694.0
234.939438	859.0
234.951691	86.0
236.99762	106.0
248.980881	104.0
262.945465	93.0
311.082214	119.0
333.101624	79.0
393.15033	69.0
451.233337	103.0
461.220123	91.0
497.750946	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222561
PEPMASS=489.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12966276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1
INCHI=InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)
INCHIAUX=ZVUSKJPRMYQKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222561
SCANS=11078
41.038101	49.677555
44.048565	19.47953
45.031776	37.488617
53.037312	26.848642
65.037758	138.786789
67.053543	577.274109
69.032219	67.414764
69.069572	67.460777
70.028595	181.605591
77.037582	25.889067
80.049026	188.35173
81.031158	30.116735
82.064285	383.040039
83.07225	39.029259
84.080101	276.947906
84.086517	52.605198
92.04882	1475.568726
93.049408	38.227142
93.062897	21.356977
93.069435	91.312279
94.064514	253.945969
95.049164	90.964912
95.060432	46.659336
105.047653	59.592793
107.060242	137.028503
109.076607	15.711058
110.059349	186.585007
110.096863	111.836426
111.092285	17.394247
112.075584	438.201843
126.090675	62.510353
130.065598	108.207924
137.070038	99.057793
138.090973	480.075714
156.10202	171.393494
226.047729	10.281404
227.051697	210.298767
242.059692	47.586342
242.079803	30.944355
255.072037	34.025337
267.072083	30.474331
269.088165	23.718271
281.085297	40.093048
292.089539	12.859069
293.090332	90.621223
294.105072	42.621029
297.114899	34.103512
304.093292	33.595177
307.10199	114.824829
308.110931	263.588593
309.109619	12.99831
309.116394	707.091736
310.122284	45.775105
317.086792	235.809036
318.07196	87.968407
318.080536	24.824327
320.080017	53.416992
322.096222	82.472992
334.111816	82.931023
346.111237	159.076874
348.126129	98.370575
360.127869	876.074768
361.124023	23.856236
372.127808	277.148834
372.134644	36.142879
383.134399	24.899292
384.135315	24.744535
385.151123	372.416931
385.15741	11.150612
400.159058	5517.390625
402.152466	139.09407
410.14743	198.230698
411.127502	206.479019
428.072052	22.499414
428.10672	32.428448
428.153748	13760.704102
428.178772	61.62114
428.319275	47.312061
428.687622	11.860011
429.17926	17.697895
429.300995	22.610628
430.138062	30.993546
430.148987	341.483704
430.446625	14.616646
446.166321	269.497223
471.189545	46.496494
471.196472	1197.040894
472.175964	90.91745
489.168335	40.998791
489.189758	196.028824
489.206482	9024.649414
489.228424	149.33754
489.237427	33.97805
489.389374	16.430201
490.199829	13.283801
490.219513	21.47769
491.018066	20.056183
491.204987	189.625076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222562
PEPMASS=390.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antihistamine-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1
INCHI=InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3
INCHIAUX=YGQQBKYVKLZEMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222562
SCANS=11079
50.647007	33.696224
67.053528	126.899414
80.048698	29.981062
81.056168	202.010193
83.028999	406.469421
91.041229	39.43351
92.048447	114.835556
93.055847	77.268898
94.051865	55.39991
95.059418	157.704147
108.067291	547.57251
108.080261	59.738091
108.916641	65.978287
109.027817	56.982609
109.036324	161.499115
109.044144	28557.603516
109.055321	206.398651
109.715988	21.976582
109.781731	19.201418
110.006813	13.888489
110.042885	91.331421
110.088066	28.561218
118.052338	2145.289062
118.063354	116.299019
121.075813	561.494568
131.059067	31.534952
132.068069	1452.22998
132.079819	74.122887
133.06308	2551.79126
133.07692	33.625252
133.969162	14.345624
134.070724	148.402878
135.092209	141.247208
136.088043	124.240501
136.099609	28.058386
137.09407	286.372284
144.067291	107.114693
145.075867	5672.460449
146.071167	3209.245117
147.088089	241.030869
149.107864	266.59549
156.068832	478.909454
158.072281	798.345093
160.086899	10791.265625
160.101791	47.352798
169.076019	203.533127
170.070984	475.20639
171.09024	298.081238
172.086807	810.327454
172.099075	1645.94873
173.085083	48.900696
173.117157	48.17448
181.07605	112.972733
182.084183	458.338837
183.100479	41.921902
184.086517	1319.238281
184.096893	85.185204
186.102798	782.413513
186.109116	40.16671
198.102554	3073.163818
199.077621	19.850639
199.110229	4212.530762
199.120224	202.857544
200.127991	30.0819
211.09729	2620.7229
212.10585	3505.9021
213.113739	78.477615
224.073898	19.084379
225.11264	109.334854
252.121735	19.286503
254.108582	709.219666
254.143967	68.236908
280.123962	533.15271
281.163513	2242.153809
294.174133	35.91346
308.155792	3434.022461
390.209198	4076.13623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222563
PEPMASS=374.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cdp-840 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3
INCHIAUX=UTUUPXBCDMQYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222563
SCANS=11080
43.018017	51.038788
55.017021	39.633476
57.032856	27.930769
69.070602	99.745483
74.509033	15.732413
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180.057007	2300.835205
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213.090988	34082.878906
213.101608	60.396843
213.10878	199.224945
213.884674	38.822319
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214.150833	19.700191
214.300842	12.700631
214.34256	21.437618
214.462891	12.534883
214.79776	14.950768
214.961227	14.711924
215.094162	57.324203
281.140747	112.900063
281.153992	13929.96582
281.166016	53.849712
281.174622	48.577335
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282.14267	20.818506
282.167816	39.561104
282.428284	12.893881
283.013428	15.653517
283.174835	30.183023
284.01355	26.734968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222564
PEPMASS=636.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCO371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)
INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222564
SCANS=11081
41.037983	71.718903
58.064831	99.37394
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188.14389	19645.289062
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241.133377	138.52034
259.12146	27.980112
259.14447	58354.664062
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259.164825	1096.172607
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260.661407	44.383614
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572.244507	48.986938
609.224548	58.843311
636.210876	10066.518555
637.253662	59.105968
637.278503	39.865211
637.367493	19.591866
638.20929	74.33255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222565
PEPMASS=604.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropifexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1
INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
INCHIAUX=VYLOOGHLKSNNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222565
SCANS=11082
37.006771	292.685669
39.022099	995.651855
39.025448	162.632034
41.038151	1972.877197
45.032829	77.250534
53.001259	81.564636
55.016617	242.819916
55.025219	53.626701
55.053867	380.087585
65.038048	388.003998
67.053848	4694.937988
67.058807	149.404282
67.066635	53.213093
68.048927	117.817551
69.032875	42890.859375
69.042809	603.519592
69.069466	89.270935
69.274345	98.369232
69.279411	63.829773
77.037964	3570.826172
79.053345	358.346527
82.063255	85.551491
83.048134	53.203175
83.085136	100.561806
91.053886	4054.06665
91.0653	148.090668
93.031845	109.994949
93.056831	89.636917
93.069153	8314.138672
94.064743	117.020226
95.048744	1806.861572
95.056709	71.315117
95.08548	113.496407
103.053864	75.891739
105.033348	162.787109
105.043808	173.986725
107.08506	186.764847
109.065269	952.966431
115.053566	444.319641
121.10006	62.83646
122.039093	268.783875
123.033783	121.896561
123.04377	90.603188
123.07901	185.056732
123.118004	76.109833
124.086433	118.602188
125.0989	61.064342
130.040359	342.691498
138.034286	208.184021
141.067429	259.201721
142.064102	211.889313
144.04425	234.25174
148.055435	1060.246948
152.056961	87.43586
154.063141	147.988098
162.072113	381.141907
166.030716	175.250198
166.066925	166.133743
167.073837	406.503937
168.022812	277.982849
168.080688	1540.755737
169.021606	265.613403
169.068741	68.209251
176.034119	135.868362
176.053284	194.351654
179.992081	293.228851
186.034393	152.28598
186.070816	74.179039
187.035843	514.855835
188.031906	1149.377563
188.050873	251.694946
189.014954	291.096558
194.041092	208.513443
195.004684	93.580734
196.075119	620.31958
198.000885	384.194183
200.006866	72.201767
213.004761	99.224213
213.012955	3062.957275
213.052963	84.186157
214.047256	5441.175293
214.064713	82.3414
225.012238	440.206696
228.026215	127.174011
228.062973	19226.933594
228.080109	121.917542
231.134827	50.491364
234.070816	224.193695
237.104691	61.12027
239.028717	248.569702
240.063004	818.844238
251.028763	179.62001
254.076797	1209.057251
262.067657	531.153748
277.044189	333.222534
279.061218	442.838654
282.073944	22453.001953
282.094238	89.939461
300.082886	76.819183
305.075104	2673.875244
321.068085	238.219559
323.086243	449.170746
560.162659	324.82901
561.161987	154.471237
585.147095	156.971512
586.142639	9926.817383
586.166138	169.593506
603.942444	53.408577
604.000549	105.173553
604.123657	284.25708
604.15387	71893.242188
604.182556	1252.606567
604.900085	61.666676
605.3703	135.851379
605.404663	66.472328
605.433411	136.781647
605.854736	51.134418
606.523621	54.604813
607.261169	53.495827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222566
PEPMASS=377.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=picotamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
INCHIAUX=KYWCWBXGRWWINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222566
SCANS=11083
65.03791	408.859619
92.048721	1158.055176
107.060295	154.543869
163.040207	363.182953
269.092621	3285.605957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222567
PEPMASS=835.904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPENTOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
INCHIAUX=IUNJANQVIJDFTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222567
SCANS=11084
71.047791	135.276443
756.589539	10.716266
803.890259	81.690773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222568
PEPMASS=434.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222568
SCANS=11085
39.021336	83.704811
41.037853	393.569977
42.033115	1135.69104
42.044579	34.859619
43.052822	46.701141
45.032551	387.452972
54.033646	83.143723
55.016125	87.412544
55.053238	99.766785
56.048317	157.505325
58.064568	218.9832
65.037209	84.381073
66.042252	69.436584
68.048706	185.079407
69.068916	428.968842
70.064644	9152.453125
70.07473	116.305077
72.04409	162.978348
77.038269	272.448547
79.053925	539.769043
81.069	2630.661865
84.080254	3439.260498
85.051537	190.359314
86.059395	53.067177
86.096306	1251.856201
86.104156	41.4426
87.043221	168.112061
88.075645	330.424164
91.053764	912.562805
93.070152	131.262787
95.047844	93.853149
96.081139	116.567612
97.064186	334.268097
99.043869	128.044052
99.067368	74.9916
103.053741	675.923584
105.070229	54.482048
107.049034	148.147644
109.064171	588.018738
112.075523	92.452675
113.060623	42.602276
113.085106	51.176384
113.680527	52.712585
113.96962	98.273811
114.007797	68.663147
114.073776	49.90176
114.081238	89.680588
114.090836	56788.367188
114.104103	360.809601
114.400902	18.818506
114.590637	15.349426
114.662216	16.020935
114.727333	38.04002
114.737587	15.523986
114.759041	13.075867
114.808548	15.09545
114.848137	33.846195
114.94796	21.648802
115.068016	21.157038
115.077209	17.11075
115.087761	197.12941
115.243286	11.449265
115.324142	11.082843
115.79776	18.885696
116.917145	11.203521
119.048012	64.677567
119.084351	47.640942
121.063568	260.489868
124.050827	108.782417
125.059822	109.25531
130.087112	181.255371
131.04747	159.384781
132.101669	4939.11084
132.114273	12.657045
133.066132	86.224304
133.095947	104.133499
135.080368	500.584167
139.0755	442.140045
141.090622	345.912933
142.078339	16.101316
147.043579	124.886459
149.058136	507.927521
149.065369	55.640934
151.075638	48.339817
155.085419	45.380199
159.043808	5057.466797
159.052795	111.587311
159.062531	52.324669
160.040878	116.407631
161.059082	128.670151
161.094879	45.379356
173.094101	77.821121
174.102325	44.16267
175.074295	102.063431
177.053635	1223.452759
179.069061	245.518463
187.038788	37.631771
187.10907	45.840015
189.127182	65.800179
193.049637	143.495712
195.065308	7526.200684
195.082489	84.771233
201.054688	74.215118
202.097519	55.257721
207.065216	5799.748047
207.080872	48.871326
208.274002	20.460726
217.117355	54.872292
217.125946	40.650032
239.099838	48.178791
247.097855	53.585491
261.111267	489.887115
262.108917	39.376339
270.085358	86.030846
275.125885	103.845001
285.112701	4681.322754
285.127808	55.407448
303.122498	1198.139282
303.13559	35.599209
347.149292	610.936951
434.218231	3541.952637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222569
PEPMASS=456.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222569
SCANS=11086
42.033199	105.411537
70.064339	183.919113
72.042824	52.83456
86.095978	97.243393
114.091293	4254.816895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222570
PEPMASS=361.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222570
SCANS=11087
55.05344	633.491272
69.068924	45.858036
134.040955	128.049973
161.051315	1053.367188
162.070618	138.398392
173.050537	241.094864
175.067047	150.7491
186.054703	59.347347
189.083389	503.916718
200.074677	123.351501
201.04364	62.101692
201.08757	106.994415
215.096725	193.249832
217.043106	101.480507
229.040115	136.526154
241.039352	136.034958
257.072449	704.921814
271.084045	158.747665
283.08847	611.97345
299.118103	396.79422
301.097778	547.195801
325.134491	461.012665
325.148865	91.029343
343.017883	45.694
343.079895	44.767342
343.117462	87.537476
343.145599	49240.960938
343.165863	388.440338
343.69516	24.806377
344.006561	30.754326
344.491333	18.551855
344.604095	32.532295
344.743652	14.088499
361.154846	2918.003662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222571
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222571
SCANS=11088
42.032589	47.639591
44.04829	395.74295
55.053238	54.630386
56.048561	518.396729
58.064442	324.644806
67.053223	38.22823
68.049049	51.940834
69.068871	76.086349
70.064735	491.433655
79.053383	127.633148
80.048393	108.233376
82.063255	52.83136
83.070389	90.439659
84.080734	127.949341
91.053871	884.366882
94.063202	90.884903
96.079971	127.090942
98.095459	133.083618
105.069801	154.115524
107.070282	42.408253
108.08783	57.615082
110.095932	149.142502
112.111206	206.281754
115.052483	82.77697
117.056351	39.660103
117.06971	163.922852
119.08326	28.459312
122.09536	67.811646
124.112328	64.918037
128.061874	149.809753
130.065628	262.399994
134.096909	228.790466
136.110947	59.064293
140.051147	61.025558
142.064774	59.543774
143.072952	143.398895
144.079834	398.436768
146.096313	42.485504
148.111328	47.159519
155.072296	37.912289
156.081863	44.604523
158.058823	47.425468
158.096207	126.852615
162.127274	52.808456
165.069794	76.327209
166.070267	68.876053
166.076202	84.058907
170.096039	56.286911
179.085968	157.325912
181.087418	178.002274
191.074951	83.151497
192.080582	229.431519
192.092377	52.363842
193.101288	98.189194
195.104568	168.635101
204.079605	378.217865
206.095917	524.311768
207.104507	438.621918
207.118988	64.696014
208.076248	76.871552
208.111679	408.521393
209.120529	466.862091
210.118469	70.945114
210.130661	149.566101
216.081268	48.344826
217.088654	45.501373
218.097015	226.26828
218.118118	71.435081
219.117432	50.335007
220.111145	647.652527
220.134583	39.283028
222.116623	124.162483
222.128098	1453.557739
224.140518	37.364048
225.079208	234.354095
232.111893	112.955757
232.133362	95.547966
233.083572	29.89732
234.127579	738.483826
235.123016	105.200668
236.14357	1427.122314
237.079544	111.083969
237.159241	50.901203
238.086914	61.097843
240.098541	32.311867
246.127975	103.389412
248.143234	650.26947
249.130325	59.058788
249.139023	339.905304
250.084793	195.37944
250.115845	65.066139
250.157745	638.681213
251.091583	312.308472
253.109619	932.456116
254.119217	59.151394
260.14502	83.174911
262.12204	126.391159
262.159271	78.403175
264.100769	150.798676
264.161377	93.806122
266.117706	3852.967529
266.139618	40.826881
266.157806	28.013634
267.125824	361.020081
276.103088	77.902916
276.125122	295.02298
276.136292	30.42901
277.107025	123.263107
277.169586	889.695435
278.117676	283.753113
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279.206268	53.259815
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280.153564	39.239655
282.151978	91.757477
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282.172089	31.178078
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294.148987	6394.120117
294.179138	30.273237
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297.170746	30.841717
304.134186	42.113956
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306.149323	1244.185425
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322.179443	3331.862305
322.192444	84.244408
323.176331	4201.900391
324.185272	65.910179
324.19635	90.904526
334.178406	341.577942
351.185455	39.958115
351.192932	105.561127
351.20639	15942.936523
351.228943	175.464844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222572
PEPMASS=517.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-C39RW7KT94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)
INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222572
SCANS=11089
167.08551	96.0
178.079391	88.0
180.789139	11.0
193.072464	86.0
195.078857	105.0
207.091019	392.0
263.128876	105.0
266.151428	102.0
266.169342	28.0
283.153229	302.0
474.229156	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222573
PEPMASS=539.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-C39RW7KT94 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)
INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222573
SCANS=11090
482.209137	580.261902
496.209808	65.013893
511.228088	54.57922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222574
PEPMASS=400.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=286456-42-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
INCHIAUX=BQDUNOMMYOKHEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222574
SCANS=11091
37.006245	62.81369
38.014668	34.055607
39.021812	155.73082
41.037952	158.444305
42.033199	279.286896
43.028313	30.281202
52.018246	25.932051
53.037724	112.196091
54.024399	38.495533
54.033005	2379.124756
54.040253	43.32476
55.029034	41.208553
55.053986	48.226761
56.048656	59.592953
57.043633	100.234772
57.069218	1641.000732
57.07914	47.231022
58.03989	41.023838
65.038261	45.034397
66.046181	81.05751
67.040985	112.276642
67.053696	133.603165
68.037186	31.987114
69.043983	1120.734497
70.067429	29.57683
77.038353	265.592102
79.053848	710.043701
79.995857	52.671791
80.012527	124.859337
80.048294	131.617523
81.06916	1221.986328
81.079544	26.779638
82.670853	28.18734
84.055115	128.979813
91.053917	265.553345
91.059685	37.397778
92.049004	37.658371
93.033112	47.406246
93.05674	614.310791
93.069641	133.210815
95.048576	91.913734
95.98069	42.369724
96.045471	66.402267
96.054962	23688.310547
96.067772	177.222336
97.044342	33.249023
97.052101	246.523407
98.070755	522.45874
104.049484	33.782452
105.070335	69.275444
106.06501	144.328827
107.0578	64.308708
107.08567	147.315186
108.043755	76.348099
108.068565	108.722931
108.080528	1082.894653
109.050117	136.03714
109.076805	43.861324
110.070801	101.191803
114.066277	172.115509
119.059464	24.641024
120.044365	50.274982
121.051598	145.070312
121.075981	89.24778
122.068573	53.474022
122.095665	52.372444
123.067009	65.148338
123.077507	64.380249
123.091301	183.019775
124.074615	49.642963
133.039551	50.193577
135.055328	30.391922
135.06749	85.041969
136.052048	82.412621
136.075653	1146.274658
136.084915	38.573364
137.077393	29.651852
140.029907	45.75663
148.086426	25.401672
149.075607	24.945162
150.092926	66.97599
154.033997	28.861042
157.058685	37.070583
175.103241	31.268908
188.118195	94.739922
205.144897	57.906719
206.051834	91.631485
215.128448	32.76067
218.11763	159.682648
233.138153	55.595753
234.046036	71.261665
234.140305	27.850227
246.080414	54.043701
246.086823	34.627605
247.091904	73.449242
248.050369	105.353905
262.066742	551.308411
262.114105	693.131897
263.120422	30.740288
273.089264	39.254349
275.071472	57.343082
275.088287	120.597092
287.111908	24.273695
289.090088	1260.483276
289.118469	41.291039
290.109467	498.470581
290.118774	26.439199
303.10025	73.46418
303.108429	105.24707
304.111816	41.134777
305.108002	75.53933
305.120697	10639.856445
305.143494	36.700832
306.110718	26.244938
317.115234	55.707912
317.122864	190.64534
343.142212	26.828569
343.156708	37.360874
385.145447	77.311218
400.169312	12621.481445
400.196716	99.077126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222576
PEPMASS=399.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=G8XHQ3A39H [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)
INCHIAUX=VJRVZEJVUUHRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222576
SCANS=11093
42.034252	114.42865
50.015022	130.146378
55.017151	319.769867
56.012341	645.930054
56.04813	147.523819
58.027351	96.398361
59.012554	75.383957
65.037895	51.921909
72.044006	298.785889
73.027885	592.15094
74.023026	612.839111
76.030289	1129.740479
76.039146	898.112
79.01757	77.135559
79.053703	53.563946
84.043922	2214.434814
84.053314	67.614403
91.053177	247.945053
93.033035	353.562714
102.054626	1590.53479
103.016747	723.298767
104.025169	13128.529297
104.037628	110.62175
104.051903	12.752505
105.036255	169.811951
105.044792	224.155716
105.056061	92.543556
105.67881	17.650984
112.038803	68.596962
119.073189	164.717896
121.027786	7550.840332
121.039673	144.993851
121.04554	102.009575
130.049561	1974.659058
133.028656	293.761017
133.039444	416.206726
139.053482	157.177139
141.069717	127.724571
147.007172	600.753296
147.042664	40.343864
148.07608	251.541016
150.102753	176.27388
152.062302	611.80603
167.050659	100.433189
175.038712	1959.838257
176.081696	6578.305176
176.098114	98.683266
177.07782	155.210648
180.056839	381.915894
195.042618	201.947632
196.044342	64.301521
196.052353	1098.459717
198.067154	1890.52478
198.603928	15.13741
208.063721	242.862396
209.059372	251.777084
215.071381	147.822601
223.038559	61.384251
223.077133	87.00843
224.044647	63.889435
227.069748	150.591782
227.092239	40.453064
250.068359	165.408279
251.070145	368.783508
252.078262	2655.609619
269.085907	205.944107
270.123779	3824.207764
270.141174	78.968185
281.110657	63.8992
282.122894	496.329102
284.091125	292.397522
309.101959	107.296036
324.134399	1582.328979
327.110229	471.060974
342.141205	123.350311
342.148682	42.51469
353.159119	176.37001
399.167023	173.270111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222579
PEPMASS=424.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-122047 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1
INCHI=InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
INCHIAUX=UBHKJRYGKOSQDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222579
SCANS=11096
42.033947	192.898438
56.049046	147.000717
58.064716	178.068832
70.028152	490.354858
70.064606	401.419067
85.075439	462.186554
98.082504	206.548157
99.091721	462.833618
127.08638	1809.789795
163.021545	438.155212
220.076843	76.69442
223.074661	338.891815
223.086853	63.126854
238.098297	2383.588135
239.037292	25.650438
249.01976	82.520432
253.056519	433.999084
264.049957	126.826302
265.045654	34.649475
265.055481	357.985992
266.027924	176.027115
271.077209	142.255417
281.050568	2241.041016
282.062531	103.144302
283.048279	32.409149
296.07428	3380.499023
298.089966	1985.132568
298.099792	121.675377
309.082062	83.002121
323.085144	767.605103
324.057098	54.242184
324.069611	4508.612793
324.104919	1577.481934
324.117157	105.701668
325.062256	120.140526
325.083527	84.631668
342.070923	83.402359
342.080048	698.838623
342.092316	19.211782
352.086731	91.426842
366.096069	133.208191
366.105621	307.5159
367.111176	7561.597656
367.136292	103.589821
381.126984	5002.492188
383.117157	85.436752
393.125824	656.639038
406.158234	1142.767822
407.154358	189.366974
424.169128	445.054901
426.16687	46.387035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222580
PEPMASS=464.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222580
SCANS=11097
107.059563	53.413212
258.056976	91.156532
400.199554	16.920244
464.163666	218.866486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222581
PEPMASS=442.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222581
SCANS=11098
42.032909	132.159958
43.053299	34.415531
45.033043	183.790436
55.053497	1359.190186
73.064102	4402.786621
73.073952	86.693253
80.048607	408.378387
80.946838	26.257307
83.048134	192.812225
90.034912	58.885006
100.450317	30.975376
101.059021	91.319031
107.05999	9714.124023
107.067337	26.306021
107.075409	40.746372
107.992798	21.693363
108.030838	30.199438
108.057167	84.345543
108.067657	27758.15625
108.075813	29.618784
108.080673	193.347046
108.728981	29.114868
109.051399	407.095886
109.06395	158.186142
115.053047	137.829376
121.076271	77.044579
128.061493	179.130341
134.04747	316.983459
134.098114	115.245987
144.081741	87.848274
146.085144	169.194138
154.065094	210.561996
156.080353	1993.236328
156.090469	125.195702
157.10054	27.076061
161.070236	163.39563
161.105438	128.808563
162.11499	207.41275
168.084122	70.424736
170.096069	3314.135254
171.095825	140.002792
171.104095	3581.32666
171.123947	64.646042
173.080322	82.370262
174.013397	43.466824
178.110855	176.081116
185.107544	76.571075
186.091049	443.560547
186.110504	60.806557
188.106598	107.041214
189.1035	56.961342
190.109253	524.32782
190.114471	43.503944
207.113205	198.160721
208.120605	21620.525391
208.139648	13.621257
208.148346	19.681812
209.242599	20.189838
221.048065	82.868256
234.049774	66.790878
234.05838	449.502106
236.075027	167.912506
252.070801	166.388885
261.142151	39.798367
263.143555	229.189728
278.166321	180.945862
342.126495	266.859711
348.210968	58.909836
352.113739	79.938339
364.195557	73.402817
368.107208	58.011822
379.210175	25.262695
396.171082	134.205902
427.158173	68.934906
428.158813	50.164543
442.181091	146.660294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222582
PEPMASS=446.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Basmisanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
INCHIAUX=VCGRFBXVSFAGGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222582
SCANS=11099
43.01675	1252.669678
43.023113	96.963684
70.064308	83.378914
75.023186	93.740791
95.028267	896.206238
95.040535	49.18689
101.037773	120.507141
109.045639	25.251856
113.039452	154.096985
121.044228	1694.015015
122.023071	797.468018
122.038818	143.203186
123.036217	312.069
129.045456	138.304962
134.025528	25.561649
148.030945	21.881409
148.055313	14042.427734
148.062363	135.423996
148.069153	73.843376
148.809555	15.399537
149.02655	11.644931
149.033432	14.047792
149.049973	114.87915
190.066208	7464.381348
190.083832	36.885746
257.048126	17.534267
257.059143	2303.506836
257.075653	12.607183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222583
PEPMASS=477.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222583
SCANS=11100
77.038826	58.957516
101.019127	190.771973
101.059448	16.437452
107.028999	169.723785
126.965401	54.732143
127.021339	125.01123
127.035049	49033.722656
127.048126	521.673462
127.056068	24.345238
127.126495	13.159663
127.361954	20.976608
127.707695	23.774986
127.911819	10.961346
127.950897	19.875362
128.313461	13.651568
129.013412	13.857493
189.102783	167.314651
207.06015	11.446355
290.988983	68.208977
319.990601	187.949722
321.991272	69.217972
339.106415	230.742676
339.11087	16.833113
383.124756	98.607529
398.14447	58.668652
446.018402	1009.130798
446.041779	93.538589
448.015472	166.208893
477.062286	773.272095
479.06131	524.562134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222584
PEPMASS=499.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222584
SCANS=11101
127.036034	252.821014
293.089905	437.608093
344.008331	103.591171
356.985321	467.630951
357.001495	105.277588
358.98233	271.595673
372.009918	411.166931
374.004181	140.979965
420.130035	76.951057
499.039673	502.150757
501.041809	475.310181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222585
PEPMASS=577.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C29H36N8O3S/c1-36-23-16-10-9-15-21(23)25(20-13-7-4-8-14-20)31-26(27(36)39)32-28(40)30-22(17-19-11-5-3-6-12-19)24(38)18-41-29-33-34-35-37(29)2/h4,7-10,13-16,19,22,24,26,38H,3,5-6,11-12,17-18H2,1-2H3,(H2,30,32,40)
INCHIAUX=IMBBJVLVGZVJAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222585
SCANS=11102
55.053925	169.821152
56.053585	50.387943
57.044613	107.813179
62.005733	72.771332
67.053825	183.317917
74.003883	86.691681
79.05407	258.776886
81.070564	170.811768
83.085411	163.642151
86.023819	49.689674
87.025948	155.640701
88.020996	185.616638
88.039864	85.503647
91.056137	201.619553
93.069908	119.497482
95.084564	505.420197
102.036507	357.149628
103.020859	217.459076
105.069275	203.411896
107.085922	73.997223
109.100258	190.759827
115.030464	74.160042
118.066078	55.6506
121.100189	226.085236
126.12825	161.567444
133.101135	237.11116
135.117371	394.42215
143.060181	54.579224
146.059982	2890.593506
146.07515	62.070358
152.143021	240.902679
170.155151	179.356857
184.112289	396.517181
185.098831	95.721596
202.126007	676.654053
221.006073	26.687271
221.039658	14.322381
221.107437	36596.445312
221.125076	302.402283
222.324356	22.902603
222.356247	27.17894
222.704788	13.529852
223.109253	117.226303
223.546127	19.754496
237.101273	756.311218
238.098099	88.484314
239.147736	180.490921
248.117126	899.528564
249.038467	86.26445
249.08844	127.413048
249.102341	41295.496094
249.560181	19.391247
249.722916	37.04818
250.383057	25.4286
250.404846	32.115742
250.440796	18.961966
250.476913	40.837212
250.494904	30.626568
250.600021	14.185309
250.666946	13.491158
266.129028	4878.215332
266.152405	68.614227
267.142975	67.051178
286.169189	850.6651
292.106018	984.242004
312.149261	129.113037
368.227753	53.284477
461.253967	303.958344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222586
PEPMASS=377.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=picotamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCc2cnccc2)cc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
INCHIAUX=KYWCWBXGRWWINE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222586
SCANS=11103
42.021149	103.0
43.005787	93.0
65.03228	888.61853
67.048882	121.0
75.01738	51.0
75.024178	84.0
77.034142	196.0
92.023697	108.0
92.047363	3121.0
92.053833	146.0
92.675781	30.0
92.825546	40.0
92.928482	50.0
93.064812	39.0
94.456467	13.0
96.989006	11.0
103.016197	748.0
105.032082	141.0
105.040131	24.0
107.057777	237.0
109.019485	98.0
115.057236	116.0
119.017929	119.0
119.047066	100.0
121.076111	89.0
134.05368	48.0
135.042953	89.0
137.969818	88.0
147.005295	50.0
153.057251	35.0
155.787704	69.0
162.051971	77.0
163.040344	911.0
166.064224	133.0
169.076279	116.0
171.080261	343.0
198.052521	179.0
198.058655	202.0
199.062286	442.0
211.064362	102.0
213.106888	103.0
214.080124	104.0
214.087021	115.0
237.045242	84.0
241.094284	198.0
251.081131	93.0
267.936981	57.0
268.801483	115.0
269.077179	94.8125
269.092133	13509.837891
269.104706	697.076843
269.126038	59.0
269.721558	47.0
269.788605	39.0
270.028595	35.0
270.309967	22.0
270.375488	66.0
270.457184	43.0
271.082611	41.0
271.550873	23.0
287.103424	213.0
357.246552	11.0
377.162689	39.0
378.154663	110.0
484.635345	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222587
PEPMASS=449.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4065169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1cccc(C(c2ccc(F)cc2)C(c2cnccc2)c2cnccc2)n1
INCHI=InChI=1S/C24H21FN4O2S/c1-32(30,31)29-22-8-2-7-21(28-22)24(17-9-11-20(25)12-10-17)23(18-5-3-13-26-15-18)19-6-4-14-27-16-19/h2-16,23-24H,1H3,(H,28,29)
INCHIAUX=QPWKXYZJANVPLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222587
SCANS=11104
43.006313	58.798492
68.040047	96.576752
97.062286	68.055511
136.050079	90.288574
142.066849	164.599777
143.072693	389.29541
169.076263	2323.733398
169.087982	136.814987
170.010513	68.653496
170.084244	29976.730469
170.099091	263.122711
170.421707	10.270738
170.732483	33.972748
170.965698	14.866162
171.033463	31.548328
171.515884	19.584606
172.082001	44.533287
174.069748	260.827057
181.077545	216.807999
184.056046	165.999832
200.076065	74.627922
201.082809	6823.32959
201.966156	25.459051
202.070831	58.412262
280.054077	109.971313
280.067657	7977.539551
280.084503	97.078644
282.519287	15.084035
449.143463	673.136353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222588
PEPMASS=469.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivabradine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CC(=O)N(CCCN(C)CC3Cc4cc(OC)c(OC)cc43)CCc2c1
INCHI=InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3
INCHIAUX=ACRHBAYQBXXRTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222588
SCANS=11105
43.006344	151.330185
55.046093	84.233078
57.025841	103.801987
58.057915	314.524261
65.032043	65.212303
70.059647	274.119781
75.041473	31.963499
78.043846	156.279373
81.063866	26.161987
84.07737	23.361626
91.051521	2079.24292
91.060867	92.683533
93.067596	320.0466
94.039261	81.433159
102.043953	207.668259
103.052803	931.410889
105.031624	83.803406
107.047569	334.79599
112.047302	22.905895
115.053391	1440.877808
117.06929	4224.738281
117.081764	53.685581
119.04879	571.898804
119.085396	517.102295
120.12252	19.576897
121.063942	5299.795898
121.079414	85.284897
123.043884	160.26416
127.05423	336.706573
129.070786	172.384674
130.041672	111.748909
131.048721	2883.882812
132.056137	712.789429
133.064331	1495.279907
135.04451	104.109947
137.060059	333.287018
144.058105	115.123978
145.064636	1986.931152
145.077072	154.225418
146.072433	20750.826172
146.086502	453.240814
147.043716	463.713898
147.100525	83.660042
148.083862	287.469757
149.059906	252.254166
149.095596	648.85907
151.075317	2269.601074
157.078033	62.605202
159.080978	165.101349
160.073212	153.28653
161.059326	192.705048
162.067795	2433.518799
163.082703	60.444382
164.084824	134.842651
165.091858	169.493011
174.091873	61.521973
175.075119	43.272667
175.093582	44.439659
175.099503	1610.218018
177.040253	116.109077
177.076935	158.215271
177.091232	40833.113281
177.188263	11.866842
177.962646	10.618774
178.081482	39.219833
178.398392	14.383196
178.818146	15.243555
179.104935	244.107758
189.085861	13.382532
189.090622	396.177948
191.096756	325.463715
206.117996	6662.19873
206.130859	100.888832
234.105713	98.241631
234.150391	154.331757
247.116501	51.09938
260.127258	160.880005
262.14389	21740.212891
262.164154	168.449509
263.167175	141.556305
469.26889	277.87677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222589
PEPMASS=444.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Crenolanib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(COc2cc3c(cc2)n(-c2ccc4cccc(N5CCC(N)CC5)c4n2)cn3)COC1
INCHI=InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
INCHIAUX=DYNHJHQFHQTFTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222589
SCANS=11106
43.005787	89.041313
55.046577	83.278229
55.777622	22.507118
57.061714	62.687817
67.049301	91.037819
109.064445	19.562117
123.080986	23.065361
135.054443	28.829073
185.075668	88.773514
289.114838	67.981522
355.154297	102.928406
373.165771	3511.512939
373.190643	67.126526
386.174591	184.480347
397.201569	59.28437
427.213348	2650.843994
427.236237	53.376965
444.240112	800.997742
444.267548	46.892868
445.249756	38.4734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222590
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=G8XHQ3A39H [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)N=Nc1ccc(C(=O)c2ccc(OCCC(=O)NCC(=O)O)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)23-22-16-7-3-14(4-8-16)20(28)15-5-9-17(10-6-15)29-12-11-18(25)21-13-19(26)27/h3-10H,11-13H2,1-2H3,(H,21,25)(H,26,27)
INCHIAUX=VJRVZEJVUUHRRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222590
SCANS=11107
55.009884	130.816956
56.004894	170.745956
73.023842	137.591675
74.018089	163.04335
76.02639	707.560974
84.041489	950.562927
84.955734	66.607841
93.03109	224.513123
102.053116	467.312927
102.057854	115.574921
103.016068	202.248886
104.023956	4596.727539
104.034271	104.080978
111.042175	95.77079
119.071594	168.201385
121.027466	2960.298584
121.037056	51.693138
130.049713	841.81543
133.038544	227.543671
141.063873	84.144302
147.007507	361.637085
148.076218	262.151794
151.053543	64.209023
152.061188	331.827728
175.039474	698.934448
176.082321	2231.200439
177.079941	81.824135
181.065552	94.149338
196.05127	647.371704
196.057251	72.253876
198.068893	933.764893
208.063187	59.64624
209.05925	146.596619
215.067963	96.078789
227.071014	118.784874
250.072525	202.279373
252.07782	643.009216
270.123657	1219.985474
282.122406	82.150841
324.134369	464.927246
327.103119	69.287621
327.109711	180.076401
381.153717	52.849136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222591
PEPMASS=636.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PCO371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
INCHI=InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)
INCHIAUX=LDZJFVOUPUFOHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222591
SCANS=11108
58.057365	213.883514
70.062813	127.025887
86.056938	419.525024
121.100906	93.009232
131.085144	391.730225
146.097015	475.166443
156.080185	302.47699
158.09375	102.083176
173.121124	144.393692
174.09256	2768.590332
188.143372	8100.218262
188.296234	45.288353
257.130035	180.445465
259.10968	53.88171
259.144318	46028.421875
259.1633	516.943176
259.624023	27.157118
260.755066	45.576702
572.252136	205.445251
635.338318	59.528645
635.369995	102.035118
636.208008	6939.399414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222592
PEPMASS=604.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropifexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(C5CC5)onc3-c3ccccc3OC(F)(F)F)C4)sc2c1
INCHI=InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)
INCHIAUX=VYLOOGHLKSNNEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222592
SCANS=11109
36.994289	177.74379
39.009365	218.144257
41.026123	259.771301
51.012829	104.0
52.993858	102.342506
65.032936	256.858917
67.048691	1133.644287
69.028633	6972.943359
77.034775	701.913208
79.051971	119.799629
81.066795	277.456329
91.051453	419.342255
93.067406	1474.825684
95.047531	546.202209
111.079041	134.742188
115.05304	111.457382
162.070999	60.371891
166.03183	91.114609
196.07579	181.601379
213.014191	431.526917
214.047272	700.116089
226.048813	98.228691
228.063766	2873.612305
229.239532	25.428534
240.063263	136.515091
254.077332	198.624283
277.043243	82.200104
282.073456	4909.4375
305.076263	508.368713
586.140015	2058.425537
604.151672	13160.485352
605.41217	160.280289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222593
PEPMASS=835.89
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPENTOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)
INCHIAUX=IUNJANQVIJDFTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222593
SCANS=11110
72.047302	109.267067
803.86853	1306.467896
817.881226	1469.32605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222594
PEPMASS=456.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222594
SCANS=11111
42.021824	50.332939
43.004948	92.238342
70.061241	221.694946
84.078537	135.645386
111.042679	52.456032
114.090347	3462.876221
114.100441	157.967529
121.1008	60.358532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222595
PEPMASS=434.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222595
SCANS=11112
39.009785	107.087936
41.026031	211.103897
41.030777	43.987915
42.021893	1047.606934
43.005955	105.373787
43.042591	103.05938
44.038296	31.351553
45.022266	372.869598
53.030609	165.623627
55.009777	46.556854
56.041973	168.813309
57.044807	55.465237
58.057774	242.674622
67.048218	226.686493
68.044594	297.707611
69.027542	63.062935
69.064575	267.477478
70.060043	6954.51416
70.06691	154.316513
71.386452	11.364273
77.034729	161.380081
79.050697	1011.378784
81.066498	1865.673462
81.073669	19.870686
84.077827	2649.607666
86.056999	170.941162
86.094139	937.968628
87.040695	43.431431
88.072525	157.497879
91.051888	838.358948
93.079605	42.971615
95.0476	53.042
96.079391	204.484207
97.063179	943.174255
97.080933	71.255653
99.043587	229.712616
103.052902	511.238495
105.069405	122.450737
107.047813	164.485672
109.062675	639.590454
111.078697	36.348305
112.074013	191.807892
113.057205	73.548584
114.054092	73.984192
114.073601	80.06842
114.090431	51883.746094
114.098251	45.079388
114.104309	392.510559
114.114021	21.833509
114.401115	14.732784
114.693031	14.242665
114.703011	21.260393
114.718842	14.410409
114.829834	45.875919
114.997971	11.95945
115.067047	16.333263
115.07663	51.044914
115.086464	188.136383
115.112839	40.400826
119.083755	58.22559
121.064743	182.574738
124.049538	64.091484
125.056854	66.962166
130.086807	75.685478
131.044769	62.84267
131.05014	83.220551
132.1017	4014.875244
133.572372	11.985744
135.080017	480.074554
137.095047	12.994956
139.075485	677.373596
141.09108	391.875854
149.058701	575.250977
151.036514	59.662449
151.075912	47.262535
159.044312	4250.468262
159.058365	88.056335
159.101288	13.760764
161.059814	93.058739
165.053986	84.813644
175.110031	71.237236
177.054749	883.40686
177.130112	37.461716
180.040863	65.091728
187.039474	64.867592
189.129059	43.412582
191.105576	10.430943
193.049026	125.591888
195.065475	7223.503906
202.098511	16.988901
207.065857	5551.18457
219.067078	42.297298
239.106003	42.517712
261.110687	515.263184
270.090393	27.131701
275.129028	78.844566
285.112671	4576.25
303.11322	80.370781
303.122375	855.409363
347.148254	283.013824
417.216278	53.389896
434.21814	2856.661133
434.241699	168.431747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222597
PEPMASS=489.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12966276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCO)C1CCCN(c2nc(NCc3ccccn3)c3c(-c4ccccc4)csc3n2)C1
INCHI=InChI=1S/C26H28N6O2S/c33-14-12-28-24(34)19-9-6-13-32(16-19)26-30-23(29-15-20-10-4-5-11-27-20)22-21(17-35-25(22)31-26)18-7-2-1-3-8-18/h1-5,7-8,10-11,17,19,33H,6,9,12-16H2,(H,28,34)(H,29,30,31)
INCHIAUX=ZVUSKJPRMYQKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222597
SCANS=11114
44.038296	20.300097
65.032516	131.212921
67.048355	390.374207
68.043808	28.882696
69.026733	267.338898
80.046959	165.089523
81.029831	86.829735
82.061646	395.446259
84.077034	462.56427
92.047302	1262.494385
93.055229	1310.646118
93.065323	52.844658
94.054756	85.285698
95.046127	66.301834
96.042053	68.606697
107.059174	160.344147
109.073265	107.972
110.059235	144.883392
110.096313	34.661568
111.090195	97.047005
112.074982	215.184174
115.054459	38.935902
124.075699	23.490498
138.090652	617.457581
146.071121	68.982986
156.101578	128.359009
213.053238	32.515083
242.0625	91.093895
267.092712	36.111618
280.095795	28.485989
281.085968	25.064598
293.099548	50.863895
294.108124	122.545982
304.09082	45.266113
307.102081	122.58268
308.108978	450.426971
309.110474	30.418751
309.117279	745.229431
317.085938	331.82373
318.067505	220.251068
320.081238	43.488815
322.100006	60.748703
333.093384	59.869888
334.105927	96.846558
334.116211	101.678764
346.111542	160.683441
347.104706	40.594673
348.12561	103.180206
360.128326	934.586975
372.124176	385.603241
372.309509	11.952977
383.133514	68.665428
385.146301	443.138824
400.158813	7103.954102
401.13443	44.500546
401.166443	10.825965
410.141632	93.58255
410.147186	312.111298
411.12326	166.733841
428.100189	27.192741
428.13916	90.870071
428.154388	17266.423828
428.180267	88.759193
428.207428	16.854382
428.65802	16.501274
429.009491	20.706758
429.365906	14.996686
429.619141	10.189114
429.947998	19.789793
430.095856	16.848425
430.147339	239.533829
430.211731	13.158835
430.795349	15.696537
446.161469	230.66655
446.169128	50.114666
447.157501	72.22699
471.196655	1347.47168
471.216766	15.538708
471.227203	18.532278
472.206635	30.383902
489.185425	221.230698
489.193695	27.960615
489.207184	13255.892578
489.23288	116.590691
489.423462	26.327055
490.178192	72.392921
491.439117	28.80645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222598
PEPMASS=361.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nadifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c3c(cc(F)c2N2CCC(O)CC2)c(=O)c(C(=O)O)cn31
INCHI=InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
INCHIAUX=JYJTVFIEFKZWCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222598
SCANS=11115
43.042892	59.739529
55.046551	364.047607
134.037872	34.163715
137.094604	36.976276
161.051315	798.705017
162.071121	193.212433
174.069778	75.244949
175.066849	199.174805
176.087296	50.823643
188.088333	57.553459
189.082748	410.5849
199.066711	87.557579
201.045303	145.596237
201.078217	89.740593
201.086105	34.805962
203.098663	43.842972
214.055984	92.822914
215.059402	48.413792
215.097046	140.281937
217.041489	53.510269
229.040436	300.435303
229.076294	22.996458
257.071075	498.263916
259.08844	23.525541
283.088287	660.737427
299.117004	112.881287
301.098816	779.209351
325.125671	70.872185
325.1362	286.886017
343.126587	20.199011
343.14566	38295.859375
343.163055	39.136116
343.170044	344.63031
344.833862	15.951555
344.866669	10.524323
361.156006	2959.472656
362.154053	52.71978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222599
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222599
SCANS=11116
44.038059	484.819611
55.045559	55.166702
56.04121	281.444214
58.057621	245.327469
68.044312	110.771042
70.059952	137.276581
79.050529	17.794664
80.04686	41.866726
80.050072	57.912521
84.077087	236.819672
91.051262	778.693542
97.086014	62.44455
98.094772	167.109207
105.068954	195.566086
107.087173	96.002609
110.094055	118.030998
112.109749	340.811127
115.052757	308.535919
117.054962	44.509899
118.06282	100.877991
129.07016	77.588272
130.063217	134.327972
134.095444	183.567688
142.066162	123.332596
143.084808	47.868965
144.081741	255.415802
146.097244	184.586807
155.072998	82.122353
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165.069595	79.712585
167.071976	96.588394
171.093155	25.610041
172.110916	42.625801
178.075546	136.546982
180.080536	160.912445
181.10553	44.543644
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204.080093	264.91925
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248.144638	488.775116
249.13974	164.344421
250.088806	73.076035
250.146088	253.831604
250.158646	584.604248
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251.100677	67.9188
252.106705	120.753174
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253.124573	39.566948
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262.126709	127.424286
262.14563	34.998268
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265.11026	386.697571
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266.117676	4234.210938
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274.121063	113.723694
275.150787	47.418392
276.100952	92.271004
276.117981	165.855606
276.125793	244.447617
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277.114258	44.947533
277.170227	612.213806
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278.118103	190.997604
279.123047	533.573975
279.175049	60.789494
279.184692	1890.794189
280.13269	6484.425781
280.178986	47.481144
281.158722	72.746246
282.134979	88.869873
291.137268	29.367767
292.133942	280.906555
294.137054	314.19751
294.148712	6203.744629
295.142151	179.77977
296.165253	367.902283
304.13028	125.551437
304.136017	123.747383
305.150055	49.704906
305.164978	365.854095
306.148621	1019.54834
306.161987	62.873421
308.164398	5678.244141
309.184692	50.531734
320.160095	232.745483
321.148438	94.687378
321.159027	735.862061
322.179779	3682.652344
323.159088	126.589394
323.175446	4682.142578
323.566101	17.920034
324.19635	206.918106
334.178589	142.201523
336.18811	79.222794
351.206604	17352.9375
351.227783	92.654343
352.335693	17.113258
352.49942	16.739326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222600
PEPMASS=517.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-C39RW7KT94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)
INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222600
SCANS=11117
97.046249	99.0
166.067276	62.0
166.079422	118.0
167.085098	343.0
167.186401	14.0
178.076691	96.0
179.085648	200.0
191.077988	56.0
195.078232	76.0
207.089798	627.843628
208.122086	90.0
235.097839	69.0
253.145981	86.0
265.142059	165.0
267.161133	55.0
267.173981	78.0
281.140289	101.0
283.156677	389.0
458.239838	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222601
PEPMASS=539.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-C39RW7KT94 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nc(C)c(-c3cccc[n+]3[O-])c2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C30H28N8O/c1-3-4-12-28-32-26-18-25(27-11-7-8-17-38(27)39)20(2)31-30(26)37(28)19-21-13-15-22(16-14-21)23-9-5-6-10-24(23)29-33-35-36-34-29/h5-11,13-18H,3-4,12,19H2,1-2H3,(H,33,34,35,36)
INCHIAUX=DCYGPXCSWDZTIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222601
SCANS=11118
305.136322	39.285442
482.192596	26.854439
482.209259	311.059601
496.209686	41.492973
496.222015	36.277885
511.222687	68.945038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222602
PEPMASS=390.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antihistamine-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nc1
INCHI=InChI=1S/C23H24FN5/c1-17-14-25-29(15-17)20-10-12-27(13-11-20)23-26-21-4-2-3-5-22(21)28(23)16-18-6-8-19(24)9-7-18/h2-9,14-15,20H,10-13,16H2,1H3
INCHIAUX=YGQQBKYVKLZEMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222602
SCANS=11119
27.265247	66.0
35.090797	133.0
41.026752	112.0
55.03167	225.0
57.00544	103.0
65.031853	80.0
67.048882	83.0
69.312309	56.0
79.041374	152.0
80.045868	160.0
81.053871	147.0
82.050407	239.0
82.061394	832.0
82.932785	74.0
83.025757	1578.0
87.282661	100.0
93.057228	110.0
93.061775	138.0
94.052353	133.0
95.058823	530.0
95.431396	105.0
95.442139	56.0
96.289528	42.0
104.047638	112.0
108.065781	274.0
108.968643	109.0
108.996895	130.0
109.011276	152.0
109.024971	190.0
109.037521	94.0
109.043686	40065.0
109.050644	80.0
109.056236	62.0
109.063766	96.0
109.165489	41.0
109.19339	50.0
109.487373	65.0
109.53669	78.0
110.057068	111.0
110.726776	54.0
118.051346	2912.589844
119.067627	90.0
120.0681	194.0
121.075371	628.0
121.081291	87.0
122.075737	141.253525
131.059158	186.0
132.068039	2773.795898
132.08606	92.0
133.062881	3327.341797
133.070618	943.477783
133.791946	92.0
134.079147	97.0
135.090317	402.437866
136.102783	186.0
136.109131	88.0
137.094864	799.0
143.059433	391.0
145.046616	89.0
145.076492	7811.02832
146.071793	4799.348633
147.088303	406.457825
148.101624	220.0
149.107712	529.799988
149.118988	73.0
150.104507	116.0
156.069855	272.0
157.064529	50.0
158.072632	931.0
158.083832	80.0
158.364365	81.0
159.114334	123.0
160.086899	11919.236328
169.076675	352.0
170.072006	1207.0
170.092789	134.0
171.079483	98.0
171.091782	1058.0
171.116455	88.0
172.086212	1397.8302
172.099564	2279.308594
173.093338	657.536804
175.098419	111.0
175.104645	65.0
181.075836	85.0
182.081848	241.0
183.091812	772.0
184.081528	204.42009
184.087585	1113.530884
186.101746	749.0
188.194946	38.0
197.101593	90.0
198.103149	2970.841064
198.112656	127.48568
198.384781	41.0
198.94928	51.0
199.110733	7244.0
199.954086	50.0
200.110519	929.0
200.178452	113.0
200.236237	40.0
211.097336	3492.071777
212.097275	369.0
212.105789	3904.031738
212.119324	275.0
225.111618	193.395477
225.117767	89.604515
238.120865	243.0
254.108566	687.334229
254.144012	64.0
281.090271	47.0
281.142914	74.0
281.162231	3061.407959
281.279877	55.0
294.165314	90.0
294.176086	108.0
307.983948	47.0
308.15506	3506.0
389.27002	84.0
389.71637	73.0
390.209747	5277.591797
390.231232	61.0
390.293304	60.0
392.132355	50.0
393.938293	58.0
680.117432	119.0
1158.772827	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222603
PEPMASS=400.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=286456-42-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
INCHIAUX=BQDUNOMMYOKHEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222603
SCANS=11120
39.010017	103.481293
41.025883	79.360443
42.02158	231.619537
43.006756	39.580612
43.017632	54.070072
53.030075	134.355713
54.025661	1808.873169
54.030403	47.615997
55.04578	22.164265
56.028667	24.658298
57.062363	948.326843
57.066574	37.920025
65.033554	53.278172
66.028572	25.932713
66.040993	40.117001
67.031525	51.258568
67.04847	77.939407
69.039841	638.618286
69.064087	34.569347
77.034477	228.336517
79.050209	562.917847
80.009003	181.403152
80.046211	123.719307
81.066284	1109.171875
82.061462	47.861961
82.08313	19.660774
83.083054	30.114954
84.052315	57.05793
85.058487	34.330406
91.051971	240.128998
93.055176	390.114899
93.062294	25.665283
93.068893	23.846804
95.047989	99.738319
95.070999	22.591894
96.042824	36.70937
96.053589	13848.803711
96.064087	87.985329
96.07016	43.4958
96.132729	27.175165
96.378166	18.525347
97.050896	129.411697
97.063416	78.460396
97.098869	23.586306
98.069176	242.531403
104.02401	27.113874
105.069885	68.868858
106.05146	27.041435
106.064018	40.992809
107.084137	103.089439
108.068726	21.968412
108.079552	707.369385
109.049828	60.299892
110.045494	39.903297
110.069168	37.021011
111.06443	30.022123
111.073692	19.637575
113.058754	29.113438
114.065361	26.543924
117.055817	47.711502
121.028641	19.640724
121.051231	100.854172
121.074379	30.951748
123.066185	24.115549
123.089493	107.906677
124.050285	34.797813
124.07692	29.147295
133.063614	44.949429
134.046692	24.590912
135.079453	23.648346
136.075729	616.476746
137.070267	30.78063
137.075424	23.73451
140.028061	65.424995
146.085052	18.066496
149.069626	21.663286
150.066177	50.58353
150.08017	49.466988
150.089493	29.833269
162.102448	24.209072
165.079376	34.730766
166.09642	30.687149
173.094482	25.050037
188.11998	66.520386
190.136322	74.928856
215.125549	33.717247
215.13446	26.293989
218.116226	32.319843
233.13797	46.696289
234.045456	131.709671
246.086395	41.127487
248.047867	34.413658
262.064423	183.702377
262.114532	395.106232
275.073151	29.088362
275.085327	17.686241
289.090332	861.178528
289.100555	46.835857
290.095825	50.127052
290.108917	237.918243
303.104279	55.128674
305.104462	45.626869
305.121124	6012.774414
305.13147	34.820045
305.140442	65.408211
305.148651	34.930107
306.117249	171.769714
317.119049	160.390244
385.14209	38.174736
400.140259	18.06329
400.169556	7165.905273
400.193359	100.138359
400.210999	36.151131
402.172516	37.452606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222604
PEPMASS=422.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=286456-42-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1ncnc1COc1nn2c(-c3c(F)ccc(F)c3)nnc2cc1C(C)(C)C
INCHI=InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3
INCHIAUX=BQDUNOMMYOKHEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222604
SCANS=11121
238.101959	120.016411
324.06842	70.950768
342.081268	39.915112
367.116943	89.032257
381.129974	63.972836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222606
PEPMASS=424.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-122047 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2c(-c3ccc(OC)cc3)sc(C(=O)N3CCN(C)CC3)n2)cc1
INCHI=InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
INCHIAUX=UBHKJRYGKOSQDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222606
SCANS=11123
42.021149	97.96891
58.057899	162.315079
71.066628	80.278915
82.061371	122.027122
84.077965	165.508621
85.072556	260.41983
98.081413	115.136734
99.089806	407.11264
127.085838	1524.84375
163.021545	675.83667
223.075882	162.417801
238.087677	130.267319
238.098404	2003.699707
238.103043	179.444244
253.055679	307.255615
255.049133	45.544617
265.05661	222.855194
271.07843	134.308655
281.049683	1020.675354
296.074097	1872.297485
296.082794	143.195038
298.089539	1862.694458
323.085205	587.639221
324.068054	3658.533691
324.093842	85.643463
324.105438	1148.211914
325.062988	42.393215
338.096344	70.410927
342.078552	579.723633
352.088013	38.09454
353.09198	66.397278
366.103577	282.862122
367.111115	4790.906738
369.106506	144.861374
381.126343	4531.672852
381.153717	19.928024
391.128967	53.865627
393.120178	76.076698
393.131531	143.608154
406.157623	880.152283
424.169983	215.183563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222607
PEPMASS=442.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222607
SCANS=11124
55.04607	826.720581
73.060226	3895.239746
73.068008	30.542084
77.034859	54.391109
80.045227	271.441284
83.045601	108.700653
87.077797	67.394508
105.067986	42.926563
106.053009	80.663429
106.063988	76.973129
107.058846	10939.692383
107.066406	18.194569
107.709251	20.960773
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108.056267	57.262375
108.066811	27329.271484
108.07885	186.857147
108.740608	11.852314
109.009636	12.416248
109.050858	637.920227
109.06498	120.313698
115.053658	120.46579
120.067863	35.166706
127.052406	27.403912
128.060333	158.884674
133.075928	70.328362
134.047028	90.954453
135.054291	157.192902
144.07933	186.452087
146.086304	83.128677
154.061035	44.564362
155.059906	53.492771
155.072342	297.898682
156.080566	2126.853516
160.07666	36.432278
161.071091	209.839203
161.107422	182.57402
169.086487	33.771679
170.096298	3278.584961
171.104065	3959.742188
171.117828	30.240496
172.115662	45.533958
178.110809	198.42598
185.104233	95.27169
186.092117	231.831848
188.10878	60.024662
189.102203	174.968369
191.112793	23.901497
191.118729	409.77771
207.113907	320.279022
208.120514	21337.238281
208.137024	58.988731
209.070267	17.950771
209.136444	51.679176
209.145218	30.125891
209.246933	30.104645
221.049713	56.01532
222.051193	28.858389
234.056854	163.629501
234.062836	91.191971
236.075287	105.594421
252.067978	122.153374
263.140259	104.247223
278.163849	122.96701
278.170776	44.511303
332.206268	48.87989
342.128754	235.499527
352.107147	106.325958
363.19397	112.985298
364.197479	56.840137
378.218933	86.243332
379.215118	57.145504
396.174561	151.349335
427.157318	87.214027
442.177124	102.731323
442.182983	140.148514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222608
PEPMASS=464.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222608
SCANS=11125
193.087845	88.9804
230.10199	35.351978
258.055969	74.023781
464.16214	176.718033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222609
PEPMASS=374.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cdp-840 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(C(Cc2ccncc2)c2ccccc2)cc1
INCHI=InChI=1S/C25H27NO2/c1-27-24-12-11-21(18-25(24)28-22-9-5-6-10-22)23(20-7-3-2-4-8-20)17-19-13-15-26-16-14-19/h2-4,7-8,11-16,18,22-23H,5-6,9-10,17H2,1H3
INCHIAUX=UTUUPXBCDMQYRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222609
SCANS=11126
55.010208	49.599178
141.067307	101.291519
142.077911	465.701843
152.061874	4375.388184
152.973511	42.525284
153.069733	10411.444336
153.083679	80.569099
154.037201	66.053627
156.058075	117.224701
165.069962	295.859955
167.085266	99.738464
168.055725	45.721321
169.065689	342.995026
170.071991	934.105042
170.082443	29.379288
180.05722	1335.619751
181.064987	6746.443359
182.060913	76.327957
182.096832	136.934616
185.095505	181.493332
197.062958	92.150024
198.067902	1174.41748
198.076355	53.134483
213.062225	46.39122
213.071976	56.109016
213.091003	30681.261719
213.10318	44.633858
213.108261	220.92688
214.247299	10.496465
214.424622	11.379268
214.816116	27.367735
214.92662	19.500584
215.186264	15.365159
281.125732	65.466858
281.153625	13985.007812
281.167664	54.409492
281.173157	38.270962
283.52066	22.733177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222610
PEPMASS=499.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222610
SCANS=11127
293.090546	306.067108
344.008301	61.034321
358.984131	111.256859
372.005035	348.19223
499.047577	339.141663
499.07193	70.931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222611
PEPMASS=477.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PH-797804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cc(-n2c(C)cc(OCc3c(F)cc(F)cc3)c(Br)c2=O)c(C)cc1
INCHI=InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
INCHIAUX=KCAJXIDMCNPGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222611
SCANS=11128
77.034592	49.529007
89.03714	53.478134
101.019623	348.006775
107.028091	376.446075
127.012398	105.430923
127.034767	59392.835938
127.047859	541.921875
127.061195	18.925455
127.156815	17.264244
127.67572	11.899961
127.974327	21.759056
128.016693	19.265495
128.585388	27.085938
189.101685	189.324127
212.072159	90.703438
319.994141	40.443611
339.106049	337.302277
383.120178	120.20182
446.020752	1182.361328
448.019928	418.626312
477.062683	616.6026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222612
PEPMASS=446.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Basmisanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ncc(C(=O)N3CCS(=O)(=O)CC3)cc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
INCHIAUX=VCGRFBXVSFAGGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222612
SCANS=11129
43.0061	1720.645874
95.026649	1221.113281
101.036324	211.468964
113.038422	167.203064
121.04361	1848.838501
122.02359	1211.415161
122.035904	284.25531
123.035149	693.821411
148.055481	17953.759766
148.068161	244.785797
190.045975	68.428696
190.066299	11986.317383
257.059357	3036.585693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222613
PEPMASS=577.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)NC(CC2CCCCC2)C(O)CSc2nnnn2C)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C29H36N8O3S/c1-36-23-16-10-9-15-21(23)25(20-13-7-4-8-14-20)31-26(27(36)39)32-28(40)30-22(17-19-11-5-3-6-12-19)24(38)18-41-29-33-34-35-37(29)2/h4,7-10,13-16,19,22,24,26,38H,3,5-6,11-12,17-18H2,1-2H3,(H2,30,32,40)
INCHIAUX=IMBBJVLVGZVJAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222613
SCANS=11130
46.984886	49.170544
57.036823	93.352913
67.048332	213.580811
70.059784	136.33345
74.002266	114.155365
77.035606	121.657333
79.050903	154.016022
81.066406	304.251099
83.082008	111.462547
85.008492	89.067017
86.012062	89.147385
88.020065	110.592888
91.05127	156.289352
93.067612	173.47847
95.08271	200.156052
102.035774	306.576904
109.100174	96.096085
115.031433	62.445156
117.022995	125.91066
121.101486	134.35405
123.116409	61.645168
126.125793	123.974571
133.099014	196.4664
146.059952	1760.728149
150.124802	62.290726
152.143585	321.467896
184.11348	220.506058
202.128555	308.640808
221.093353	64.221054
221.107239	22231.291016
221.123154	181.811905
223.278503	22.143097
237.100769	381.355927
238.135742	76.148415
248.118439	797.59967
249.102005	26284.380859
249.117798	45.602497
249.276459	41.963192
249.571289	46.803684
249.916153	18.45649
250.256042	24.022816
250.90184	28.637974
266.128784	3923.830811
269.145416	115.685669
286.167145	468.48877
286.174988	55.50399
292.106812	910.092102
312.1474	112.339752
313.151459	33.995911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222614
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=552-02 Free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)
INCHIAUX=NTRKMGDUWYBLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222614
SCANS=11131
43.028622	371.24173
56.04895	79.101189
57.033112	391.663757
60.055161	772.416626
61.979126	160.896744
69.032928	65.817429
73.063148	284.192169
75.04483	79.477089
79.052277	29.010485
87.078369	714.584351
88.990265	67.803757
91.005966	86.716393
91.053734	734.203674
93.069122	98.563438
93.234528	14.280936
97.076637	48.663311
100.992493	132.78569
101.095024	151.50061
105.069672	722.370239
107.048721	6273.632812
108.04158	340.327515
108.618294	30.345171
115.055321	53.065182
116.000984	2370.174072
116.009224	130.609879
117.069771	150.465302
117.996674	327.38147
119.084785	60.704048
121.064774	225.376892
129.068665	437.083435
131.084732	778.249146
132.055664	66.109093
133.064117	405.364807
133.10083	446.93692
142.075699	152.640991
143.011444	2282.143799
145.008255	467.214264
145.065109	625.043579
147.0802	592.188538
149.09639	1738.343262
149.10347	155.379105
157.101654	474.864929
159.09108	586.168152
159.115662	206.579636
161.022491	638.993591
161.096115	1926.765259
163.020294	211.335999
171.007095	14414.408203
171.025131	69.162399
172.508118	13.859937
173.003433	2375.265625
173.765091	24.057119
175.112473	1135.546265
181.086014	263.674316
187.11084	761.968079
188.033752	619.181519
189.017303	577.928772
191.019302	103.909653
205.124924	61.615688
208.144821	56.175831
223.134171	114.018478
239.087372	62.260529
240.159317	543.840637
240.167175	125.684357
265.155121	75.59716
281.924286	16.036465
282.181305	26289.863281
282.209503	51.450386
283.172302	106.009232
283.195496	97.762238
283.694244	12.687675
308.162109	359.06665
435.152527	113.237297
435.161469	106.590218
451.947418	58.231331
452.180939	7645.59082
452.221252	36.024921
453.208801	62.164272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222615
PEPMASS=387.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
INCHI=InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIAUX=GGCSSNBKKAUURC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222615
SCANS=11132
39.022621	307.763214
41.038109	587.152832
43.017258	171.847931
44.978966	434.577942
45.033035	1150.453247
53.039608	58.945477
55.053596	306.082794
57.033138	227.609848
59.049263	240.956787
65.038231	492.493286
67.053955	5946.1875
68.051689	100.35376
69.069153	2629.950684
70.994347	179.542603
71.048805	499.662201
73.012016	50.20364
77.038345	3439.602539
78.046234	894.103577
81.056267	130.096924
81.069572	1085.40625
81.080833	90.802361
82.064507	437.608246
83.086853	60.413326
85.010895	387.392212
91.054008	238.091095
93.058197	187.207306
94.064812	3150.519775
95.049911	136.788086
96.081116	2232.196533
97.010422	652.136597
97.063629	92.765785
99.080276	4557.374023
104.049179	169.454712
105.044518	166.671417
105.07003	56.827721
106.0644	387.817352
108.080666	1988.346558
109.012642	221.51622
110.096382	1530.015259
111.000999	94.591583
111.025963	46806.035156
111.039032	402.794037
111.080063	44.449341
111.331818	69.302025
111.561913	18.338354
111.629181	41.355869
111.717102	23.599586
111.741699	42.087486
111.828133	28.849651
111.922295	28.051682
112.075249	159.411423
112.174889	31.463655
112.377327	26.42042
112.89299	15.523729
113.021965	584.447571
117.055824	117.319641
122.095024	42.370285
123.024933	135.470551
125.040298	65.832832
126.091034	2121.322266
128.063049	76.952751
128.106537	486.765778
132.080566	3224.472656
132.093613	38.548454
135.025467	162.387726
138.03508	223.9823
140.053085	1001.684204
140.10704	8820.425781
142.077972	65.52755
142.12175	71.910118
144.080673	134.084122
145.084183	50.108887
149.041214	39.930481
150.091278	1605.063721
152.053268	614.886841
154.122009	76.758987
158.095703	116.778831
160.112579	263.41095
163.055984	103.788582
166.069458	106.44883
172.110458	155.539612
173.116623	114.477898
178.065643	204.095993
180.083862	48.117756
191.075195	68.156509
195.083389	89.221375
206.100037	4970.960938
206.11142	139.217331
208.09581	99.007095
217.141953	82.083107
224.110718	1378.784424
238.111298	54.74461
238.12619	27813.195312
238.145752	172.073669
239.14473	90.943176
239.157227	70.857635
239.76091	37.211124
240.122101	439.801605
240.338181	18.226048
241.485809	17.104717
289.190125	200.083771
299.158508	70.550522
327.152039	158.653717
355.183167	3488.839111
357.496124	16.536118
388.219421	61.163368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222616
PEPMASS=496.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clopimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
INCHIAUX=JCZYXTVBWHAWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222616
SCANS=11133
36.001522	93.904373
39.022083	376.240082
41.039131	147.157257
42.033539	4601.097168
42.038719	116.311943
42.042793	74.120682
53.038357	719.158264
55.037395	99.436462
55.053783	24874.177734
55.06266	237.222122
55.649654	11.40629
56.048977	34074.792969
56.590191	27.21887
56.712471	17.937099
57.069241	1127.402222
65.038353	223.569244
67.053925	4431.474121
69.056992	405.916626
70.059135	114.969833
80.0495	125.005119
82.064766	5264.637695
82.075752	76.121964
84.058304	123.06546
84.064934	177.651489
84.080673	112227.179688
84.091194	2425.096436
84.346306	243.772171
84.352058	242.431335
84.480743	32.283051
84.564072	37.626442
84.615959	19.311939
84.630363	16.530809
84.69223	26.03273
84.733612	37.52953
84.786797	44.844028
84.828423	31.875481
84.885757	40.061619
85.07663	242.924271
103.053101	218.2939
109.044571	8334.144531
121.044205	97.095627
123.06057	819.863953
129.069748	237.133957
134.052185	494.627167
135.059708	369.5224
147.061508	284.725037
149.076096	10230.493164
149.091446	43.872921
150.251663	11.78113
153.021408	686.804871
155.018463	281.089233
169.016006	336.534637
172.062958	223.741592
181.015884	3512.854248
183.013	497.029419
183.060654	248.571899
195.032715	127.159813
203.065552	682.92688
207.03244	623.084229
219.032089	602.093628
248.073135	46.940941
265.097534	172.788803
317.084595	2875.953125
343.100891	345.89798
355.100739	81.626442
401.164429	135.560974
413.121185	1527.313354
425.122803	126.353302
439.138184	332.871643
440.140533	172.901749
451.139313	1313.26123
453.142365	221.055069
479.169403	9666.355469
479.216888	54.583958
481.206482	69.406288
495.756927	44.77985
496.101776	29.842751
496.171753	86.095627
496.19635	59391.199219
496.223694	637.921021
496.541229	26.00128
496.565735	23.061621
496.857361	46.062901
497.726288	28.21759
498.02066	25.22015
498.357361	60.786251
498.463806	35.52953
499.999451	18.311939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222617
PEPMASS=556.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]- [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KYOICGKIVJTIGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222617
SCANS=11134
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341.082001	156.263382
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342.094299	886.679749
342.09906	27.409885
343.065094	7290.748535
346.119171	157.804642
347.123932	306.814636
355.069397	469.530914
367.068024	63.286533
368.0914	2118.417725
370.088989	1212.261108
381.086517	4861.077148
382.094208	16552.224609
383.69693	62.006721
383.973389	52.85112
384.070038	29.470654
384.106995	228.845352
384.189789	20.778345
385.084381	27.085842
437.136444	49.023205
456.067627	66.233818
456.08194	288.332794
470.133209	55.426449
471.101227	209.882095
472.087372	57.553471
475.105957	208.339554
479.098206	45.946308
480.139862	12.553271
489.150421	61.935467
528.15332	288.268646
530.138611	147.417587
539.140686	17.580454
556.147583	3827.757324
556.206665	20.670908
557.132507	32.310638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222618
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naratriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222618
SCANS=11135
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016222619
PEPMASS=575.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-2478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222619
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016222620
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1070916 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QTBWCSQGBMPECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016222620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222620
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016222621
PEPMASS=326.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BISOPROLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
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INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222621
SCANS=11138
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162.092361	883.5
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204.139114	265.60434
326.232513	1394.529175
327.239563	140.693558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222622
PEPMASS=420.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)
INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222622
SCANS=11139
65.038506	173.34584
77.038437	192.646896
79.05365	906.382568
80.048729	1045.641724
81.070419	117.059029
82.064995	118.862755
85.044785	179.901001
91.054451	558.034973
94.064491	1633.591553
97.043907	315.150055
98.039169	1926.494995
98.05304	120.626526
99.059509	272.245026
103.054337	119.165558
106.065483	774.158875
108.080727	604.203918
109.043831	411.306152
111.047531	252.350281
111.060425	1240.889526
112.05584	1000.856995
114.071243	123.151375
115.079025	139.94548
120.08075	223.638794
123.061127	222.947906
124.055237	496.390839
126.071609	752.32373
128.086563	192.405151
133.044403	117.534447
135.047989	138.007614
140.085663	434.312103
142.100494	225.334579
146.051025	89.983505
150.058487	328.175171
161.039276	102.800224
161.047577	98.605858
164.036682	98.107193
165.057571	77.852692
175.043594	86.268341
176.050171	215.591461
177.02272	137.934677
178.052856	250.230576
185.071243	120.452759
188.049103	142.99025
190.053329	112.871964
191.060181	99.025063
192.081772	368.291748
204.070053	165.997223
205.017578	496.911743
205.039932	281.067017
215.063873	124.263573
218.059052	71.737839
219.033157	79.157524
222.077652	119.749054
223.029251	103.900528
224.097427	76.631393
229.076248	102.823463
230.013077	73.24649
231.024246	107.016373
231.052917	158.777237
231.092499	229.757965
233.031555	261.937988
233.073898	143.181808
243.060089	134.724884
245.035065	193.491562
245.072845	103.728203
246.055679	153.965897
248.09407	110.57843
258.058228	121.254013
259.090698	72.329803
260.071259	99.61132
261.066864	268.440247
262.074463	314.88382
262.105194	80.203285
268.102692	201.326035
270.078613	102.364883
271.051086	248.58577
273.066528	225.402237
275.082184	327.334747
277.100677	75.710678
282.079193	159.988144
287.105743	93.428986
287.134827	84.875816
288.107117	432.636566
293.070862	167.229645
293.115967	72.959068
295.050476	104.499176
296.056946	82.395157
296.0867	101.018738
296.120819	77.919403
298.074615	156.336609
298.094238	105.341614
302.088409	162.123352
306.163239	75.863205
309.089691	113.961395
310.076569	349.686523
311.143158	88.217171
313.097565	90.810814
313.119812	132.10289
313.126312	86.288963
314.148285	116.838249
316.100983	220.146622
321.110291	210.730621
321.121368	85.841339
325.09259	132.113739
327.112762	107.892311
329.073242	140.807083
330.079529	492.678284
331.090881	137.778717
331.118805	130.290573
331.145111	81.466019
331.157837	75.567497
339.111572	87.732635
339.136597	123.396095
340.109406	238.271271
341.115631	243.76181
341.122833	87.162781
342.115387	273.576965
342.123657	145.863174
342.140472	137.685211
344.09671	9041.966797
346.09787	159.235397
350.128906	278.263947
350.13501	151.797333
351.114136	489.653046
353.108063	180.268997
359.144562	1821.564331
359.157654	633.306213
360.11441	269.525452
370.112762	754.707703
370.135834	302.3237
382.154816	436.784363
389.130188	164.616852
400.149384	82.994133
402.161926	25570.019531
402.184326	149.00946
403.147583	196.488678
420.174011	1727.510986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222623
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ISOFLUPREDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=WAIJIHDWAKJCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222623
SCANS=11140
39.022778	107.298203
39.025322	92.164047
43.017166	931.596558
53.037983	79.821953
55.017517	231.939316
55.053909	343.92569
65.037849	123.889259
67.053558	461.556458
69.032822	198.714325
71.048325	253.646301
77.038391	1212.159668
79.053818	1101.342773
81.069504	1209.730469
83.048424	295.761383
91.053795	2536.248047
93.069672	2102.13916
95.04834	637.481323
95.085197	1485.757812
97.066879	199.955276
99.044762	161.779785
105.069649	2048.830811
107.048981	502.971405
107.084801	1108.162598
109.064163	468.140228
111.079735	228.193604
115.041428	75.869308
115.052467	532.889832
117.070328	986.362854
117.076294	129.761887
119.085045	1467.109619
121.064804	4793.856445
123.043999	139.090652
123.081436	542.408752
125.060867	143.118942
128.061417	503.38858
129.069611	725.338379
130.077271	150.204132
131.048721	167.222214
131.084473	988.645203
132.056305	323.14917
133.048172	76.404305
133.101364	233.770859
135.080505	1720.584351
137.06073	353.550293
137.095352	72.341202
139.075577	133.311279
141.069778	426.198029
143.0849	796.086548
144.056976	283.871979
145.065414	889.226807
145.099731	188.104004
147.080215	4791.063965
149.095886	152.10054
152.062561	90.706604
153.069046	340.615814
153.090942	104.961082
155.084198	326.790314
157.06456	140.135162
157.101288	164.558334
158.072311	306.346954
159.08075	1795.381958
159.114075	83.282219
161.095688	826.227051
163.076294	333.721954
165.069595	217.776123
167.085968	158.679199
169.065887	307.822021
171.080734	2610.23999
173.096146	896.46228
175.092163	76.613853
177.094162	127.108757
178.077637	146.495163
179.082687	276.025513
181.065338	130.960358
181.101715	256.978302
183.081329	239.617691
185.059021	73.824959
185.095856	667.606812
187.074707	455.811401
187.112015	341.554596
189.069733	78.883934
189.087814	162.169785
193.101044	421.960571
195.079132	382.669037
195.116669	287.515045
197.096375	749.921265
199.111481	306.285583
203.083008	99.026382
204.09227	175.748566
207.117889	138.835571
209.0961	615.571289
209.133148	384.110504
211.111694	571.576294
213.128098	362.527557
215.087921	78.899506
215.108261	145.598221
219.11557	358.201141
221.096634	471.229065
222.103409	1051.262939
223.158295	77.326736
224.150909	124.361954
225.127548	531.836121
227.106079	90.534065
227.143692	175.835785
230.104797	115.893539
230.111954	70.563057
233.095413	161.656677
233.13327	138.41806
235.111633	849.115234
235.141922	221.746506
235.148819	145.287918
237.127045	2132.491455
238.123291	74.320953
239.143341	911.560669
243.115036	90.50605
245.097656	105.988449
246.105347	267.382996
247.113937	137.130859
248.118515	623.567261
251.105286	168.89978
251.142563	333.384888
253.12146	319.204254
253.157394	285.682159
255.142075	112.070854
261.128113	330.980865
263.143158	1607.456787
265.121002	88.565048
265.158051	2528.23584
265.169037	207.900299
267.136383	127.102257
267.176849	118.920036
274.135498	97.231621
275.142609	592.968567
277.122925	202.329422
277.157959	1138.278442
279.139801	88.071861
281.153534	288.77829
282.161896	298.238647
287.142303	417.596161
290.128143	108.08062
292.149658	84.108696
293.153595	281.165253
295.169739	479.63736
297.150452	158.615067
305.152954	396.081421
305.15686	217.315125
311.16214	82.065773
323.164642	608.432312
341.171753	313.564728
341.175812	197.354691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222624
PEPMASS=293.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aligeron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C20H24N2/c1-2-13-21-14-16-22(17-15-21)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h2-12,20H,1,13-17H2
INCHIAUX=QWGCFVBATALVAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222624
SCANS=11141
56.049068	73.682854
83.057846	81.163902
115.053841	272.214722
116.058632	26.098162
125.10704	49.735271
128.061615	1570.446289
128.070007	40.765759
139.054489	108.028831
141.069824	1943.58606
141.096924	37.670853
151.05423	1405.012817
152.033066	73.714638
152.041595	103.080368
152.049622	42.978535
152.062027	24308.806641
152.070633	89.238434
152.077545	137.022141
152.710098	14.001344
152.887772	22.515263
153.010223	11.947945
153.08194	69.214767
164.061798	25.55176
165.069519	20822.974609
165.084732	205.144547
165.675766	16.020638
165.711243	14.084558
166.053162	66.625793
166.090698	54.46212
166.095612	29.540962
166.674316	40.402447
166.755676	16.040522
166.821045	13.980591
166.984467	39.455204
167.010544	22.50639
167.023041	11.892512
167.041138	53.338081
167.052948	55.390171
167.06604	60.452343
167.076065	127.531708
167.085663	74807.039062
167.100647	937.931763
167.228226	21.041138
167.460297	37.542755
167.467163	44.246101
167.517105	24.251459
167.66803	28.323788
167.850861	40.385132
167.90361	19.151363
168.070129	21.912163
168.119354	15.096491
168.179703	28.275553
168.19249	11.424942
168.270645	37.971302
168.311295	14.241125
168.388718	16.699907
168.442474	15.601865
168.511292	21.419907
169.065323	168.212234
169.172821	11.834409
169.791809	10.422454
179.05545	43.94939
179.060989	31.631748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222626
PEPMASS=530.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222626
SCANS=11143
148.073547	86.670937
361.15152	85.762146
361.157196	43.931316
405.139313	17.055977
405.144379	44.809265
486.237	1880.205688
486.26062	56.957748
486.26651	38.618542
530.210876	112.352119
530.22644	2492.912354
530.254883	31.716665
531.214966	23.451473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222627
PEPMASS=508.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222627
SCANS=11144
38.017868	15.171549
42.03252	53.050919
43.017258	177.358887
55.053795	831.783203
56.049088	1403.838501
65.03727	79.16713
67.053558	411.759766
72.043945	2401.366943
72.054161	66.105324
77.038071	37.181278
84.067131	94.668678
84.080399	30951.472656
84.091484	223.536682
84.169342	26.012114
84.352043	17.64085
85.077728	37.354546
85.437248	30.107227
93.032875	232.728561
95.047546	85.922775
108.020393	466.044708
121.026772	88.987907
123.044083	66.38063
126.091148	20569.849609
126.104858	298.278564
126.253288	87.740395
127.102684	58.137691
136.01474	174.222717
138.016083	43.625286
150.972717	37.317196
151.038971	34651.28125
151.05249	260.644501
151.063171	10.658604
151.742188	19.92819
152.009308	15.496911
152.311523	10.184417
193.049713	4657.50293
275.833862	71.369057
276.122986	13094.043945
276.143921	41.751881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222631
PEPMASS=436.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL468158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O
INCHI=InChI=1S/C17H11BrClFN4O2/c1-24-14(22-23-17(24)25)6-10-2-3-13(18)16(15(10)20)26-12-5-9(8-21)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,23,25)
INCHIAUX=UWMUACHBPAPWQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222631
SCANS=11148
51.95351	20.0
106.519432	11.0
112.050545	140.0
167.946762	11.0
224.04982	151.0
436.981628	661.398254
438.980164	502.991791
516.013672	11.0
518.72876	11.0
666.010254	11.0
980.46875	11.0
1283.911499	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222632
PEPMASS=502.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APD597 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222632
SCANS=11149
84.081528	72.166245
121.061958	23.332123
333.056366	22.658585
333.063263	249.218277
416.132568	197.541397
416.138489	146.466949
470.147217	25.797785
487.153961	13.312691
502.172424	935.141907
502.193298	18.908779
503.202301	16.6371
504.160278	30.958296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222633
PEPMASS=495.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diflorasone diacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3
INCHIAUX=BOBLHFUVNSFZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222633
SCANS=11150
43.017483	4763.661621
55.052765	173.040192
77.03759	306.985321
79.054329	241.774658
81.069931	150.245041
91.055016	489.276703
93.06974	627.082764
95.048622	323.085663
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101.022324	954.847107
105.069695	934.610535
107.048355	210.633881
107.08564	938.916748
109.044235	89.251869
109.101395	358.970978
111.044395	141.34639
111.0597	231.828415
115.053024	186.41304
117.070717	390.278839
119.08699	165.682831
121.064674	4493.26416
121.100166	261.081024
123.080032	228.286255
123.115089	114.18322
125.058647	87.973122
129.068314	205.340347
131.049042	204.467453
131.086304	729.423157
133.064346	710.382385
133.101837	532.752136
135.080139	1573.320435
137.059998	86.306641
137.076752	82.238319
137.096878	282.44931
139.055908	497.907013
142.077469	141.418076
143.08609	283.602936
145.064651	1001.665344
145.10199	321.953156
147.076706	466.070221
147.09758	112.009628
149.095551	456.239197
151.054749	167.432404
151.074921	97.000778
155.086197	296.762909
159.079819	853.117249
159.116135	95.406876
160.069534	157.756287
161.060242	244.27684
161.096573	793.020691
163.091522	131.104935
165.070282	403.07312
165.094009	176.862122
167.108246	351.771759
169.065063	299.692902
171.080093	967.38031
173.095718	418.902863
175.0914	473.536316
179.049561	96.823158
179.084946	206.520767
181.102142	106.079063
183.079071	225.297104
185.060196	246.32634
185.095291	320.047913
187.074097	292.305115
189.07196	276.093842
191.088379	407.286591
193.101273	540.398682
195.079041	182.383911
197.096924	264.79895
199.09137	79.70948
201.091354	294.928406
203.086014	320.215027
205.065933	123.55851
208.088577	295.033478
211.074585	83.690887
221.093613	362.726196
229.098434	174.431625
231.080734	126.742516
232.127472	92.164627
233.130463	182.776031
235.111755	397.631531
237.093796	126.691895
239.105881	496.941223
246.104019	185.574631
247.147354	104.361961
249.09462	85.375511
249.121368	92.309776
251.14209	504.788849
253.157608	89.461975
255.120148	110.528389
259.110962	280.565125
260.11969	611.290039
261.12558	1106.308594
263.143494	217.720016
264.118683	101.445396
265.160126	240.635437
270.102295	93.229469
271.148987	140.932907
273.128265	364.716309
274.135956	753.354553
275.107788	231.553345
275.141632	1198.661743
277.158783	1332.978149
278.129395	167.356018
279.138092	1047.785522
281.136719	175.9711
284.119873	229.659531
287.106964	169.757858
287.141418	272.895355
289.15979	1727.673218
291.137054	108.759766
293.151154	173.647491
294.122528	123.782951
295.149658	141.9328
295.17392	301.140747
296.156494	163.353561
299.143738	743.001404
302.131683	202.48201
304.132629	104.086906
305.156525	344.199219
307.164764	542.057861
309.164398	178.511749
310.149353	124.21077
313.155762	116.714966
317.154755	954.030151
331.172699	172.316269
335.178558	109.270683
337.158997	352.936279
356.174561	98.083771
357.167542	251.481445
373.182556	247.966919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222634
PEPMASS=429.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ono-1301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1
INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)
INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222634
SCANS=11151
43.018074	56.773537
50.014519	208.733002
51.023026	564.54126
52.03664	30.544571
77.038254	10537.888672
77.049225	24.807962
78.033531	1301.414551
78.779961	12.528509
79.021553	76.825378
79.041023	29773.566406
79.053009	196.908646
79.096436	10.14555
79.415184	13.132674
79.565361	15.955931
80.037384	142.035446
80.048416	950.078796
91.052963	124.357979
91.068878	54.089836
93.044212	296.910614
95.049057	343.078156
96.043823	221.588989
103.028366	52.257694
104.048553	342.750214
105.044327	1171.435669
107.050217	194.07782
115.053505	421.822906
115.062431	56.610474
117.069206	61.376335
121.03933	1587.347046
128.049896	254.193375
128.061554	469.64624
129.069901	1488.152222
130.064209	75.515282
131.048553	406.203583
139.054672	46.994755
141.070404	613.446289
142.077744	796.354004
142.092209	17.755358
143.048737	490.348022
144.08046	45.09547
145.063446	511.778564
152.062881	124.022263
153.069855	2601.353271
154.065598	388.319092
154.077057	3057.197266
154.085312	191.83905
155.047867	118.675392
155.096085	53.285664
156.056519	187.612457
157.064346	1074.66626
157.101456	701.791931
165.056396	70.196899
166.066696	154.249435
167.072296	245.378433
167.083817	133.565125
169.0634	206.649216
170.064117	83.037659
170.072647	2327.012207
171.081451	530.207764
171.090408	116.909584
172.087616	915.023071
181.075928	16611.9375
181.096329	41.643127
181.11087	27.527784
181.897232	30.702339
182.058136	218.403198
182.318893	64.648506
183.08345	39.402477
183.091293	1202.396118
184.08725	68.947304
185.096191	25499.328125
185.117081	22.241913
185.717972	35.110325
186.289612	30.151791
189.093567	65.262115
199.086456	10991.985352
199.103546	36.71146
202.065079	80.590271
203.069321	180.790512
213.09024	359.469452
215.071609	51.723061
218.091385	125.360695
231.102005	1973.777832
339.146698	137.347214
340.151947	154.193146
383.174713	68.665756
429.180145	1401.551758
430.189301	24.149591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222635
PEPMASS=516.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222635
SCANS=11152
139.878616	11.0
514.259827	11.0
516.092163	87.0
569.927124	11.0
593.579407	11.0
940.305847	11.0
1089.283447	11.0
1174.576294	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222636
PEPMASS=494.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222636
SCANS=11153
90.04541	98.747246
91.05407	648.935852
103.053795	1174.133911
115.054237	383.107697
116.049309	553.52655
117.056496	1370.27063
117.069466	395.930908
118.04126	791.226379
119.06144	81.915154
119.072693	783.936157
125.015167	819.320068
127.011513	78.678429
127.053406	279.576385
128.0625	424.510529
130.064636	660.773621
133.065857	206.561859
135.078705	72.404633
137.013962	135.210327
138.024063	267.653809
139.030304	1020.425598
141.028152	157.522995
143.074051	475.329071
144.066696	72.681992
144.080811	630.323608
145.050827	668.286255
145.064743	8852.484375
145.07402	176.79541
145.194107	38.918716
151.018921	63.275581
152.025803	455.741913
153.046722	200.053116
154.011749	75.600716
154.040314	1163.114746
156.042282	217.411758
156.079559	575.786133
159.067932	81.399284
163.030991	287.744019
165.008408	168.80748
165.033112	138.915161
174.090927	415.972626
180.02182	73.916939
180.056992	7244.826172
182.05571	1161.986328
183.091232	294.355072
184.105484	37.52121
199.047775	88.515869
201.062637	103.079498
202.050705	140.150101
227.081146	284.595459
269.053192	10408.34082
270.075531	119.560074
297.084381	15009.433594
297.097504	153.515869
298.099976	637.457886
298.909424	35.280926
324.094238	112.685555
338.123688	70.077721
353.107422	55.03886
382.103607	123.388603
382.122009	69.600716
450.11911	6399.310059
451.178314	70.920502
452.143219	66.641357
452.193054	51.563633
494.107849	376.751312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222637
PEPMASS=474.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=851728-60-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)CN1CCOc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2C1=O
INCHI=InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
INCHIAUX=FJMQJSUOOGOWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222637
SCANS=11154
412.062408	129.92366
432.06601	2014.875122
434.062042	198.251709
454.049774	398.596497
456.051147	196.422089
474.054718	8166.562988
475.310699	125.652611
476.053009	3564.80127
476.090424	58.02631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222638
PEPMASS=452.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=851728-60-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)CN1CCOc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2C1=O
INCHI=InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-19-17(20(27)29)26-28(16-5-3-2-4-15(16)23)18(19)13-6-8-14(22)9-7-13/h2-9H,10-12H2,1H3
INCHIAUX=FJMQJSUOOGOWBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222638
SCANS=11155
54.03326	102.168449
56.051098	146.674133
59.0289	102.14801
70.027428	293.716614
80.048805	156.031158
86.038727	313.001648
97.03788	60.295036
101.063568	178.926971
102.071564	620.758179
108.061798	92.505356
110.999146	878.358337
116.050781	96.168449
125.0168	98.684845
126.009743	221.316788
128.049774	189.905228
129.008987	156.158722
130.065323	401.589417
138.011322	349.335266
138.995056	605.699463
139.004822	377.045532
139.030151	114.789352
248.002335	2122.985352
249.999756	544.186646
252.044128	216.209991
269.04248	38.252842
295.064575	142.968842
305.008728	116.726387
306.045593	94.768585
329.02182	111.778969
331.003693	642.066895
331.039703	369.539398
332.995087	138.494644
333.003815	124.357674
333.033997	50.684193
357.055603	266.695557
412.062958	550.796875
432.0495	207.678528
432.067505	11855.454102
434.064209	4955.960449
452.072876	14352.87207
452.094604	332.107666
453.116791	57.715675
454.071106	6093.338867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222639
PEPMASS=479.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1644299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1
INCHI=InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)
INCHIAUX=ODUUUGYLEOEHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222639
SCANS=11156
42.033367	553.024231
44.978802	4896.574219
46.9944	77.325661
53.038731	149.360153
58.994656	435.460999
68.02594	187.569534
69.032921	303.453125
69.986	40.256611
70.994537	5287.350098
71.994934	149.165024
73.010193	8897.595703
73.019196	62.066574
74.018974	545.010986
77.039185	165.865723
79.054802	410.416779
85.010155	5963.129395
86.011139	250.514816
87.00602	247.779434
91.053604	2268.001465
93.069283	317.338196
98.004997	149.929214
99.996864	137.082932
100.020775	574.567261
101.004921	778.956604
104.049416	815.691528
106.040993	173.585022
106.063667	194.70224
107.049637	520.644348
108.05764	506.783173
109.0644	1022.762451
112.023491	136.212311
120.081017	2609.726074
121.064781	3822.995605
121.088478	3905.054443
121.098961	213.744385
122.059669	187.299088
123.04528	103.362129
127.009216	340.309906
128.015427	1474.15625
130.012192	91.58712
131.056549	69.37899
132.079178	83.072411
134.060196	205.753845
135.043213	128.995758
136.049561	90.859932
147.026093	2022.59082
147.068359	260.658722
148.075851	1136.223511
149.083252	11313.602539
149.094238	268.004242
150.103867	54.22168
159.040085	415.116882
160.075974	82.374588
162.091736	603.740967
164.070297	128.296753
166.06076	286.310242
171.981171	78.974724
172.036179	6156.850098
172.051117	202.452133
172.061874	87.410294
176.053909	1031.603149
178.087112	461.711609
183.004929	87.784676
183.041931	1213.839111
188.052856	13669.561523
188.071701	401.603363
188.997467	1407.895874
190.048279	503.905792
190.089935	50.421406
192.065506	1087.817871
192.079681	52.020603
198.053909	90.087372
199.059891	551.29126
204.048019	4347.188477
206.080048	314.208313
207.089111	430.722168
208.096954	9703.973633
208.177216	49.224693
212.06839	115.966942
216.023453	121.704918
223.086136	486.520233
224.034225	542.396179
224.091721	2497.062744
243.030991	185.882355
243.03479	146.853958
244.040131	7625.74707
244.06105	179.222488
255.852478	113.120033
256.040314	31651.359375
256.057281	193.383011
256.854706	40.209042
256.896729	43.632694
256.97049	47.380959
257.011169	81.775131
257.048553	130605.015625
257.067291	4095.280762
257.193085	45.135086
257.51297	156.02774
257.523071	238.806595
257.533142	40.986004
258.000519	64.081207
258.01889	3916.70166
258.03476	777.642883
258.280365	63.914719
259.043304	2154.3125
271.975616	99.665482
272.035492	130512.578125
272.055908	4095.689941
272.51474	171.708786
272.524658	271.402405
273.203674	63.938503
273.864685	71.707672
274.031097	2547.231201
274.062164	283.139191
299.057861	75.02076
420.113037	289.475159
421.121552	435.996521
461.109039	47.496803
479.124817	14321.368164
479.154419	105.796288
480.149139	128.551727
481.104523	42.035606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222640
PEPMASS=500.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodelglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1
INCHI=InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
INCHIAUX=ZUGQWAYOWCBWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222640
SCANS=11157
58.994339	216.396835
70.994385	4171.943359
71.001076	91.436768
72.989433	98.929993
85.009956	1720.39978
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153.036484	426.791443
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242.060135	310.114807
274.030853	9289.507812
274.977692	108.056244
275.004608	70.47654
275.017181	174.99115
275.038666	142053.859375
275.058868	5597.266602
275.520142	250.369904
275.53067	329.109314
276.218719	64.299469
276.300262	110.216843
276.731201	12.358149
277.053375	225.659012
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277.253998	28.634512
277.321442	18.997583
277.463257	29.619852
306.005646	59.050587
414.036438	85.071655
414.061493	93925.828125
414.084808	2818.622803
415.885345	29.096268
416.000732	21.10128
416.25766	26.8769
416.881378	26.845985
454.074707	75.832962
454.091583	1245.037109
500.080109	324.644409
500.096893	12169.128906
500.124908	129.475113
501.121033	103.394516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222641
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=552-02 Free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C19H26ClN7O4/c20-15-17(22)26-16(21)14(25-15)18(30)27-19(23)24-8-2-1-3-11-4-6-13(7-5-11)31-10-12(29)9-28/h4-7,12,28-29H,1-3,8-10H2,(H4,21,22,26)(H3,23,24,27,30)
INCHIAUX=NTRKMGDUWYBLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222641
SCANS=11158
43.029366	426.643127
57.033958	208.419891
58.064281	34.403305
60.055157	571.546692
73.064804	189.695389
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107.015656	90.535072
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108.043404	319.91217
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118.071434	141.017426
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121.063675	77.716721
129.069077	406.068848
131.085129	417.547455
133.064758	535.180359
133.100204	276.537781
143.0112	1711.545166
145.009171	119.524651
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147.079651	365.508392
149.096298	1375.187866
157.100571	222.422836
159.0923	374.624634
161.022141	624.170166
161.096634	1173.441406
170.995926	90.990242
171.006668	11351.413086
171.017578	183.647476
172.002197	168.528778
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175.111557	870.026489
181.085846	292.700134
187.11351	545.053955
188.034561	215.801239
189.017258	236.797348
190.030685	72.83268
205.120499	157.46022
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240.161179	314.859711
282.181458	20420.0
282.203491	112.737076
308.163818	244.175247
435.156891	80.085579
436.153259	95.370331
452.180573	6580.466309
452.205902	74.147682
452.232727	37.291695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222642
PEPMASS=575.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-2478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O
INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222642
SCANS=11159
42.03413	223.984985
45.033424	31.630775
56.050343	42.233082
57.057205	95.070305
58.066364	34.721855
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84.080589	745.557312
84.089661	25.949816
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102.090988	2589.243408
102.10453	54.861462
113.837929	55.369587
113.993828	23.015949
114.01078	14.559711
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114.091148	83728.882812
114.103905	1166.463501
114.191528	11.827748
114.253738	10.342873
114.378281	29.039843
114.401077	141.713898
114.408363	89.421738
114.489006	11.687731
114.550095	10.3016
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114.861801	14.158851
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115.111061	42.471024
115.154877	11.758011
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134.117538	3523.124023
280.154907	108.006416
338.16449	37.463299
442.189087	172.351532
442.208191	33.84256
443.191162	30.083509
544.27594	31.61277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222643
PEPMASS=326.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BISOPROLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222643
SCANS=11160
39.022644	260.672424
41.038078	681.482971
43.054176	919.770813
44.04945	444.402252
45.033535	2870.838379
55.017689	50.334282
56.049107	10207.171875
57.033184	475.424774
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63.022717	588.141235
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74.059624	12262.418945
74.071365	194.662857
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77.038513	972.054688
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84.080963	756.553101
89.037933	6913.932129
91.053894	4408.352539
93.070198	84.679443
98.096107	2625.711182
100.111946	542.61145
103.052925	147.765015
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117.068451	292.939575
119.048782	1598.240112
119.057198	91.883591
121.064499	1146.376587
133.065018	3083.483643
134.059021	81.927734
137.059586	238.702789
145.065002	536.366394
147.080551	1268.266968
149.097198	171.657715
162.09108	1058.987427
162.101334	120.376823
163.075348	149.955505
180.1035	67.553406
204.137482	457.542694
222.147873	103.348679
326.23291	1445.59314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222644
PEPMASS=420.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)
INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222644
SCANS=11161
39.023083	66.97303
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382.15564	259.688202
385.138367	71.099319
388.125	107.34996
402.162811	15804.527344
404.148926	79.56263
420.173431	1446.337646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222645
PEPMASS=387.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
INCHI=InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIAUX=GGCSSNBKKAUURC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222645
SCANS=11162
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115.054504	96.857933
117.056763	81.562653
118.064964	71.706955
122.096275	49.457111
123.026276	201.856461
126.090843	2103.317139
128.106903	509.958405
129.07019	181.061615
130.075882	178.412674
132.080673	3159.275391
134.095871	53.102402
136.021408	119.243401
137.041397	49.262676
138.037216	214.100998
139.043442	43.486248
140.052505	1238.408325
140.106766	7717.22168
140.124664	87.862518
140.664612	33.64537
144.079391	57.96666
149.03804	38.488548
150.037567	94.534332
150.091309	1473.953125
152.052505	1034.166992
154.06871	108.037186
158.095428	132.199081
160.112152	376.124664
163.059219	81.071899
164.056702	47.113899
166.067368	93.073364
172.111572	142.52832
176.10849	41.55135
177.060303	121.417038
178.068451	90.138603
204.085175	54.847767
206.099716	3802.839111
207.097351	94.559174
208.090363	36.616207
210.096405	37.777176
224.110474	1594.270142
224.12056	33.661709
229.137253	56.9016
236.110733	49.042301
238.061127	43.172318
238.106659	66.534851
238.125916	25565.197266
238.143677	188.124268
239.118576	58.921154
240.121902	431.011688
260.164276	47.429001
271.127655	68.84951
289.192291	166.816177
299.159454	43.871964
327.143219	116.361397
327.1539	286.672852
355.183655	3727.357666
355.195862	89.536461
357.196594	44.276375
387.210907	180.371017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222646
PEPMASS=496.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clopimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
INCHIAUX=JCZYXTVBWHAWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222646
SCANS=11163
39.023216	137.601608
42.033939	651.822998
42.036983	223.666824
55.053909	4144.59668
56.049175	8354.643555
57.069572	164.499756
67.053894	917.942383
82.064156	1306.656738
84.080353	20629.644531
84.091507	298.115143
109.044235	1988.790649
123.060875	108.921837
135.058563	98.523445
149.075623	2415.897217
169.015579	186.539078
181.015579	723.565002
207.028931	141.155853
317.084778	562.015442
317.098602	102.812408
413.121948	353.688293
479.16922	2212.799316
495.888458	25.171957
496.196075	12582.578125
498.075592	93.562294
498.09259	39.453342
499.760712	29.367125
500.654663	17.078163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222647
PEPMASS=500.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodelglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1
INCHI=InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
INCHIAUX=ZUGQWAYOWCBWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222647
SCANS=11164
44.979408	167.379761
70.994606	2755.419922
85.009773	1212.633545
87.00708	122.125801
99.0093	110.935921
109.065155	199.430359
116.983788	221.682755
140.028854	591.178162
153.036377	430.534088
165.016403	439.03479
201.031662	186.763428
206.043121	1629.13147
242.058365	258.25708
273.891815	88.112328
274.030853	5711.745117
275.03894	102212.867188
275.058838	2512.321289
275.30957	31.412188
276.258972	14.82516
276.603668	11.015823
307.006927	95.492088
413.9729	248.79744
414.016388	149.400574
414.06076	66160.757812
414.084137	1036.663696
500.097137	8830.201172
501.127472	73.95253
502.128174	111.694946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222648
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naratriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1
INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222648
SCANS=11165
44.049648	447.217407
55.054981	284.608307
70.065628	303.542206
92.047737	51.050606
98.096359	997.335938
120.04454	159.760056
134.094528	59.944267
210.127014	79.631279
241.17131	222.808228
336.175171	2002.375977
336.216125	35.890251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222649
PEPMASS=508.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1070916 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1
INCHI=InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
INCHIAUX=QTBWCSQGBMPECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222649
SCANS=11166
44.050968	109.818672
46.06525	189.122498
58.063946	63.192001
72.044075	3256.092041
72.055176	14.560977
248.119186	43.212978
373.114197	30.472691
375.16275	58.171627
390.141541	42.490509
390.1698	340.688568
390.175079	26.421171
403.137695	80.805984
406.207306	27.410578
408.205444	18.604034
417.155853	89.004059
417.163513	23.055105
418.166382	10610.296875
418.193329	162.298233
419.71933	13.646955
420.215332	43.076397
432.178711	60.935215
432.184662	40.090038
434.196289	37.217045
435.20874	33.201843
462.209503	43.753521
463.223267	4788.643066
465.23291	105.253822
508.282532	314.149017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222650
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ISOFLUPREDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=WAIJIHDWAKJCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222650
SCANS=11167
43.017345	276.977386
55.054455	186.667969
67.054321	127.618553
69.069977	136.878021
71.04911	36.263908
77.038223	219.431168
79.054626	305.21582
91.054169	573.982605
93.069344	620.119934
95.049324	161.072891
95.085701	401.97168
97.064842	163.585846
103.05542	122.272827
105.069588	654.227478
107.084198	355.90271
109.063782	222.806168
111.080513	116.351433
115.054291	329.316315
117.072792	187.621765
119.084541	435.071991
121.064743	1723.596436
128.060989	239.707397
131.085861	377.099884
132.057755	94.802238
133.103607	144.376907
135.079971	722.782166
135.089508	142.040649
137.097061	65.572662
139.074814	102.493813
141.070206	74.617973
143.084244	165.729416
145.063812	328.367584
145.073288	101.041847
147.080414	1310.10022
148.905609	19.904545
151.075104	57.821976
152.058411	104.566216
153.094269	72.065025
155.085144	171.995361
157.098465	78.32003
158.072372	61.034542
159.081802	584.455017
161.09462	347.740753
171.079819	1149.932617
173.097153	532.685181
179.086121	247.294479
181.101349	103.722275
183.079971	74.896095
185.098175	137.253983
187.111252	95.683334
189.069229	77.608131
189.092239	81.607224
195.078247	115.469543
197.095764	229.94339
199.114197	131.937225
208.088638	179.404861
209.098114	103.670959
211.11058	328.307404
219.115784	155.518494
222.106018	372.899353
222.138504	79.43428
225.127502	122.883034
235.110458	572.736023
237.126877	1116.627808
239.109573	100.164749
239.143829	268.998352
241.102615	99.581535
245.133469	126.16819
248.117325	239.753082
253.160294	156.967545
261.127747	164.911484
262.135101	328.798889
263.141418	600.616455
265.157898	1165.69104
265.167511	44.060379
272.121307	56.38102
275.1409	84.155563
275.145325	107.423744
277.160828	392.390198
281.151123	259.844849
287.142975	184.87027
293.154907	114.091202
295.168579	195.018967
297.149628	144.748688
305.153076	248.19635
323.152924	101.161781
323.165039	108.32283
341.169342	277.285217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222652
PEPMASS=530.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222652
SCANS=11169
148.074875	88.936272
361.1539	38.455452
405.135712	34.860199
486.216888	44.858372
486.235107	1081.312866
486.23999	53.89563
486.260834	29.234053
487.226654	105.201523
530.226318	1580.884033
530.256592	25.445662
531.234497	30.370499
532.23761	85.989632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222653
PEPMASS=508.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222653
SCANS=11170
42.034286	281.730469
43.017059	97.227158
55.054573	768.829041
56.049641	900.503906
65.037956	81.4748
72.04409	1703.250732
82.064796	186.034485
84.080475	20509.511719
84.092117	173.104904
93.033577	215.658646
108.020401	293.212311
123.044785	38.831028
126.091263	14956.670898
126.106293	138.393738
151.038895	23339.251953
151.050644	237.450165
152.164093	14.334405
153.854309	16.070005
163.039185	139.635803
172.110321	66.679413
193.049469	3780.98999
276.123047	8699.099609
276.138397	143.985413
277.118561	27.555357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222654
PEPMASS=533.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5690000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222654
SCANS=11171
77.038147	441.220215
80.947632	17.56971
91.053909	576.579102
93.069572	1196.708618
95.049355	31.510511
103.053772	962.432617
119.049889	105.726608
119.085434	45.170273
121.064529	15425.727539
121.074028	45.01799
121.081108	109.236214
121.089584	18.752605
121.783615	24.483017
128.06102	50.222466
129.070129	169.597443
133.06546	72.092232
147.081207	140.735016
157.062592	154.168793
317.077667	29.247501
317.085419	144.568268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222655
PEPMASS=555.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5690000 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222655
SCANS=11172
129.031311	68.513397
133.024445	37.186016
264.106567	31.763012
278.093872	11.679531
279.094238	20.715223
280.105225	43.902489
306.084106	24.503534
306.091248	12.425903
315.061676	27.349575
341.068115	38.252316
341.081543	602.863281
342.076599	33.813671
342.082275	115.500389
342.109192	19.583214
343.076691	32.54562
357.075653	11.448132
358.082489	18.336985
385.06015	28.746483
385.07019	182.388962
386.078369	510.730286
387.064911	48.648701
387.071991	44.561642
387.088409	38.386307
414.128998	31.740593
416.13089	19.018536
432.138275	27.934109
435.055695	59.160896
493.110138	13.636948
511.11264	15.631984
511.121796	17.180544
513.125854	14.796557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222656
PEPMASS=436.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL468158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O
INCHI=InChI=1S/C17H11BrClFN4O2/c1-24-14(22-23-17(24)25)6-10-2-3-13(18)16(15(10)20)26-12-5-9(8-21)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,23,25)
INCHIAUX=UWMUACHBPAPWQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222656
SCANS=11173
80.948311	174.0
212.59201	11.0
214.492355	11.0
216.865799	88.0
229.069153	90.0
237.067734	115.0
337.94101	148.0
393.567719	11.0
436.984924	156.0
437.037445	74.0
437.234863	149.817398
438.976776	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222657
PEPMASS=502.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APD597 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222657
SCANS=11174
333.062866	375.645966
416.133728	235.058701
417.130859	30.82303
487.143036	19.210939
502.174103	1593.408203
502.201233	19.533258
503.183563	12.442534
504.161255	46.694389
504.171875	60.554813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222658
PEPMASS=429.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ono-1301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1
INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)
INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222658
SCANS=11175
49.007202	223.326401
50.014805	321.422058
51.022491	1574.983398
67.040359	121.002312
68.050568	537.125
69.053658	74.474182
77.038155	2739.157715
77.048531	88.349197
78.033478	13855.621094
78.044716	92.734924
78.984467	58.916733
79.027481	181.851761
79.041565	113168.445312
79.051872	3170.342529
79.210564	45.180534
79.220345	44.820427
79.299225	411.340118
79.304871	328.833832
79.447319	23.059565
79.657936	14.930888
79.664452	24.306463
80.018677	28.892101
80.038345	714.516174
82.064468	97.00415
91.054253	308.766571
93.044708	2102.240967
93.057068	331.078156
96.044357	1697.246704
103.029076	331.542267
104.049286	1844.418457
105.043663	1574.091797
105.069565	152.979385
107.048927	306.393768
111.054497	55.397781
115.054276	442.728058
116.062813	110.220711
120.044914	231.573166
121.039497	5908.758789
127.054802	492.278778
128.062469	685.641907
129.033539	196.117554
129.069504	2221.945801
130.063568	144.394623
131.049271	1241.5896
131.085434	59.063915
133.06015	311.325836
141.06929	228.511246
142.075409	699.084167
143.050461	239.615234
144.056259	1277.761597
146.058624	299.428711
147.081207	123.536369
153.057205	153.420044
153.070145	2370.249023
154.064468	2124.710693
154.077316	2650.145996
155.059311	283.777618
156.055313	360.515839
156.089584	306.269043
157.064484	4007.37793
157.079041	126.253044
157.103546	433.677979
159.090591	64.576057
161.096848	192.183319
161.132278	23.427147
166.063583	675.672424
167.073425	751.755676
167.086868	106.93045
168.091995	92.020279
169.066162	249.462067
170.072449	2153.10083
171.092484	608.689819
172.069687	62.518612
172.076172	343.695496
172.08812	2931.668701
180.080307	81.700333
181.076065	17766.445312
181.087799	282.769806
182.060196	983.513855
182.096634	168.530853
183.079803	683.235413
183.091782	6427.840332
184.030899	21.116911
185.095688	21074.082031
185.10495	176.496704
186.185806	30.03499
186.41658	21.791945
188.085739	55.713081
189.091568	358.010376
195.087662	147.231125
196.096863	189.336472
197.071304	1392.637695
199.04155	48.539997
199.086227	22773.140625
200.592651	18.248909
200.640915	29.619358
200.896729	45.35043
201.101364	612.481018
202.061752	288.470581
203.065979	112.121933
204.077545	521.165527
213.090561	222.415161
215.070816	139.566162
217.079453	109.070778
217.08757	200.35881
229.087326	125.671242
230.093979	128.940369
231.100754	1617.499634
232.108047	106.348648
262.121857	89.737823
322.123596	39.069897
325.132294	60.523739
339.149384	337.728912
340.156738	148.006607
353.162781	159.807037
369.159027	478.228333
370.164093	100.821274
371.175018	3344.529785
383.175262	2168.317871
399.171478	338.146423
411.171478	479.35437
427.26593	31.383776
429.159058	182.184097
429.180298	27608.623047
429.20636	263.943359
429.242371	23.504326
430.230042	41.178757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222659
PEPMASS=495.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diflorasone diacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3
INCHIAUX=BOBLHFUVNSFZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222659
SCANS=11176
43.017754	792.812683
73.027428	66.978073
121.064217	826.734924
145.069473	96.52951
161.097015	210.369247
171.079376	403.431488
185.096588	255.957764
187.069077	95.801033
201.093048	96.787491
277.159515	128.853271
279.140289	268.149963
289.160492	116.050629
302.12912	285.047089
317.153168	158.964539
373.180389	53.654305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222660
PEPMASS=556.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O
INCHI=InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3
INCHIAUX=KYOICGKIVJTIGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222660
SCANS=11177
42.032814	29.398396
104.049652	208.433472
122.998451	42.403782
124.056717	314.689972
127.034874	407.656403
132.054657	57.998577
134.041122	268.259827
142.043427	60.211441
154.046173	1640.046143
155.066483	72.35173
169.056961	559.325317
172.058929	136.149643
174.052505	10446.240234
174.06842	156.023788
175.096649	49.749825
175.950668	16.287081
189.063995	839.907166
192.06218	302.345215
201.020966	84.388023
228.03154	59.407543
229.040039	286.736176
241.018112	72.072174
257.037903	170.48674
285.058319	61.265427
293.105347	66.226593
297.049408	118.339333
299.071747	137.736603
310.04657	84.304871
312.065094	285.1651
312.100281	228.426346
313.079895	36.944187
314.059692	264.150452
324.065491	88.964523
325.043915	185.135712
327.06665	474.601562
329.054596	137.348984
329.062897	89.350006
340.059418	224.197617
340.096741	1324.557983
341.067291	9252.641602
341.081787	82.407791
341.08905	165.816406
343.065491	2275.325439
344.071808	95.841019
346.116943	261.159546
347.131012	112.68882
355.07132	212.578522
355.095306	91.362305
367.073181	71.854431
368.090576	1490.299805
369.086548	188.470535
381.085663	3114.126709
382.075897	172.717789
382.093384	11971.574219
382.118683	50.124939
382.130768	45.370644
382.742371	20.12097
383.12793	52.592758
383.564911	19.589813
386.838531	16.548134
417.053558	41.516827
456.082672	144.792923
470.099945	108.400818
475.107788	243.479248
479.093414	20.401953
528.152588	558.960632
556.147888	3200.634521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222661
PEPMASS=494.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222661
SCANS=11178
68.048233	218.081635
77.037987	110.604126
81.032555	246.652634
90.047554	162.243805
91.053513	1217.07373
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103.054008	1244.657959
104.049431	202.58876
105.034874	60.093483
115.054375	681.522522
116.049202	1536.146362
116.060707	196.58284
117.069054	663.381287
118.040817	1885.193237
118.065369	901.00824
119.049294	2257.904541
125.016365	1202.477173
127.010956	123.709457
128.062561	551.711548
130.064575	1455.349731
131.048538	76.126617
137.015244	192.260925
139.030273	2133.155518
143.071945	725.921204
144.06395	132.305908
144.081345	860.115112
145.052399	2086.159912
145.064484	12402.042969
145.080856	234.837921
151.018127	194.838486
152.027145	468.68576
154.010651	179.479263
154.042816	1600.938354
155.060242	181.584595
156.079895	630.956482
157.087936	105.350891
162.010696	193.444366
165.034271	108.41716
172.061951	148.224274
174.092773	259.454468
180.020279	94.787582
180.057434	7608.441406
182.054672	1160.060303
183.091446	295.49704
184.074539	262.423096
199.049515	181.730743
200.094681	102.370415
202.05014	53.695854
214.047699	676.971497
221.051331	87.019531
226.043747	96.33728
227.081818	549.543762
242.078415	132.522491
269.041779	166.471588
269.053284	10544.915039
269.076508	42.939651
270.58194	16.284616
283.070282	180.124863
297.084869	15784.06543
298.098938	631.020691
298.869934	72.721306
309.117096	102.060349
339.111176	170.92012
381.101196	217.356812
381.124878	86.701775
407.076843	168.499603
450.119507	6607.208496
450.938049	44.886986
451.1586	53.132542
494.113434	332.630035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222662
PEPMASS=516.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222662
SCANS=11179
40.960384	102.0
81.865898	11.0
89.060188	74.0
123.04171	69.0
198.111221	30.0
516.095764	198.0
517.284607	75.0
518.088684	100.0
667.790771	11.0
738.655884	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222663
PEPMASS=479.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1644299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1
INCHI=InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)
INCHIAUX=ODUUUGYLEOEHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222663
SCANS=11180
41.038826	93.634186
42.034031	157.234268
44.978973	2103.590332
68.024811	123.456017
70.994484	2316.159424
71.00248	139.915619
72.002663	568.856018
73.010307	4445.834473
79.054176	169.726486
85.010422	1797.045654
91.053741	720.642883
93.069344	209.523132
101.005402	208.103989
104.049301	422.352936
106.065941	106.129372
107.048958	230.902847
109.065262	195.280914
112.02166	142.786789
120.079918	1319.908691
121.06459	1126.442505
123.04158	200.364334
128.016083	414.93338
132.081726	152.326096
134.060394	156.246674
134.09494	88.059288
147.028564	299.700195
148.075058	135.156921
149.083328	3947.846924
149.097626	78.839867
162.091782	143.391708
172.035934	1602.898315
172.045868	75.183403
172.052963	49.122688
174.052032	105.969925
176.052841	200.007721
183.040558	516.506592
188.052567	3411.704102
188.999573	564.035706
190.047318	142.162918
191.076416	58.743721
192.065201	304.57843
197.018738	88.367233
204.048325	1034.563721
207.091415	258.510284
208.097946	3336.526123
223.086166	238.30751
224.091873	583.614319
230.025055	112.296257
243.032516	186.855774
244.028549	198.92392
244.040375	2285.324463
256.04007	10587.411133
256.05481	195.468307
257.033844	200.716309
257.047638	39030.753906
257.066681	191.785873
257.087708	71.240906
258.006287	38.820988
258.019012	1327.620361
258.324249	55.438061
259.04303	957.562744
272.00473	41.036396
272.022797	134.688919
272.035339	36767.292969
272.055786	281.235382
273.503662	42.96479
273.516571	51.560337
273.624634	17.476124
273.835419	16.808413
273.933868	29.452089
274.032318	613.422791
274.700317	35.111698
420.111298	107.507645
479.12561	4477.980957
479.148438	81.627319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222664
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=552-02 Free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NCCCCc1ccc(OCC(O)CO)cc1)NC(=O)c1c(N)nc(N)c(Cl)n1
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INCHIAUX=NTRKMGDUWYBLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222664
SCANS=11181
43.028969	187.555954
57.033817	151.790359
60.05545	809.42218
63.995754	108.130638
67.053665	160.093521
73.062881	298.585541
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87.078812	674.279419
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107.048851	5881.825195
108.042686	145.616867
116.000557	2188.488037
117.070389	111.382339
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129.070007	252.18576
131.08519	665.380737
133.063934	439.857849
133.101013	340.587128
143.012222	1914.541138
143.083328	83.484932
145.064316	682.405334
147.080414	299.845551
149.095825	1339.334717
157.101822	188.335098
161.020279	665.153442
161.096069	1454.421509
171.006866	11674.421875
171.019455	169.79718
171.033127	61.920948
172.003769	397.997162
173.00351	1484.446655
175.112076	944.173035
181.084915	285.791595
187.112869	498.019806
188.032455	465.330261
189.01799	348.598999
191.01532	207.645432
207.135498	92.928902
217.133865	164.153061
240.160233	323.383881
265.153656	135.054596
282.181122	19783.408203
282.20108	169.195099
308.164276	245.885574
435.152466	187.687378
452.181061	6284.992188
454.177246	1598.233521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222665
PEPMASS=326.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BISOPROLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1
INCHI=InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
INCHIAUX=VHYCDWMUTMEGQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222665
SCANS=11182
38.01564	89.468208
39.023155	377.824615
41.039127	823.867432
42.03418	171.087418
43.018215	75.364105
43.054844	1201.329834
44.049728	596.518188
45.033802	4825.853027
51.024567	101.513641
55.018429	48.482174
55.05455	74.538719
56.049545	14445.490234
57.033508	155.584015
58.065216	1633.463745
58.07206	111.399643
60.080517	126.096977
63.023254	361.5112
65.03923	209.887695
67.053696	128.539566
69.070267	28.629381
70.06488	38.464062
71.071854	40.53867
72.044975	82.467178
72.080887	4901.665039
72.089676	101.769867
73.029129	305.007324
74.047966	29.533127
74.060135	19387.087891
74.069969	77.253876
75.044853	205.725677
75.05677	85.048576
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75.282616	31.752476
77.038612	1325.260864
79.054199	1649.578979
79.065796	43.103348
81.07016	30.095919
84.080505	1220.7677
87.082932	64.784912
89.030067	40.286568
89.038635	9267.640625
89.047272	96.984215
91.054039	4834.325684
91.06015	215.547607
93.069542	302.299377
95.049255	188.239456
98.09671	3526.81543
98.107056	81.332237
100.111938	782.180786
103.053612	486.329193
105.033638	23.452253
105.070023	2433.962646
105.075897	43.824043
106.950127	43.917679
107.049065	12813.317383
107.060783	152.316986
107.649284	13.220637
114.090027	24.702066
115.054741	464.872406
116.106934	12186.418945
116.114883	61.50378
116.120674	24.904753
117.07032	370.282166
119.049057	2791.540771
119.085007	403.060608
119.34977	23.781984
121.064964	1461.617188
121.076927	56.961418
123.044243	65.302147
129.070145	166.451981
131.04715	16.251987
133.064957	4839.605469
134.060013	113.055359
137.059723	409.175049
144.080688	171.721802
145.064987	1341.92041
145.100357	80.221489
147.080154	1756.173828
149.061096	60.13118
149.096329	250.252274
160.0755	77.257812
161.098343	66.574989
162.091827	1446.019043
163.075409	597.689636
178.087173	75.589355
180.102844	144.451523
204.138077	330.934082
222.148514	140.806564
326.233154	1845.040405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222666
PEPMASS=420.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acorafloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCCC(=C(F)CN)C1)c(=O)c(C(=O)O)cn2C1CC1
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INCHIAUX=VMKVDAAFMQKZJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222666
SCANS=11183
77.039604	38.316113
79.054962	246.704269
80.049454	216.933945
91.053978	174.308517
93.058601	93.710533
94.064476	280.414856
97.044144	53.138287
98.040154	677.591736
100.056107	62.693237
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111.06031	157.004318
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118.064659	40.229172
120.079407	88.239243
121.074333	58.200771
122.094742	70.196007
124.056137	54.986511
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140.085846	207.8517
142.101913	266.394714
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162.069504	55.525352
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194.048615	86.297646
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246.055466	71.105873
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288.09967	45.545967
288.107544	254.248672
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302.081543	98.795303
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313.13562	40.694206
314.158386	50.397449
315.0961	48.154751
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317.071228	13.621033
321.111481	114.944115
322.138916	13.365257
324.089294	73.212814
330.08078	389.360901
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340.107544	97.156151
340.119171	22.30764
341.128296	138.270874
342.118561	263.588959
343.086609	115.933464
344.097046	5084.537109
344.112976	26.988543
344.133545	81.842804
345.108032	61.550457
350.131744	127.719261
351.113617	352.617706
359.144806	729.739685
359.158051	197.647537
360.11618	74.064583
360.152924	80.647141
362.152954	146.86528
368.143585	29.678745
370.1138	315.070435
370.132141	43.003891
370.136597	66.745766
371.119324	460.567963
382.156738	550.007324
385.13913	80.613029
402.162354	12814.099609
402.189331	33.896111
403.489716	19.236183
404.155945	79.440056
404.165009	110.474876
420.173645	1150.181396
421.17041	155.582703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222667
PEPMASS=496.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clopimozide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(ccc(Cl)c2)n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
INCHIAUX=JCZYXTVBWHAWLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222667
SCANS=11184
42.034119	383.865997
53.038879	101.046448
55.054382	2415.800293
55.059612	199.140503
56.049595	3351.635498
67.054741	534.198547
82.065445	448.433502
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109.044724	805.442139
123.059784	77.484848
149.076569	632.695618
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207.031799	147.902679
219.029068	23.490753
317.083679	215.127594
317.088959	73.864761
319.083435	67.920219
413.122742	127.876801
415.123291	28.540018
439.138306	97.161644
451.137695	92.000214
479.172028	763.47345
479.19101	11.001157
496.196136	5422.521973
496.256897	26.914536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222668
PEPMASS=500.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sodelglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OC(C)(C)C(=O)O)ccc(SCc2c(C)nc(-c3c(F)cc(C(F)(F)F)cc3)s2)c1
INCHI=InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
INCHIAUX=ZUGQWAYOWCBWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222668
SCANS=11185
49.664871	65.0
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501.127075	100.0
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503.155182	67.0
504.505402	58.0
674.060547	91.0
706.057922	75.0
721.427612	73.0
736.152893	116.0
878.006958	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222669
PEPMASS=336.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naratriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)CCc1cc2c(cc1)[nH]cc2C1CCN(C)CC1
INCHI=InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
INCHIAUX=AMKVXSZCKVJAGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222669
SCANS=11186
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210.111816	63.0
210.127747	65.0
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241.167374	2435.385498
241.181641	78.0
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265.100159	119.0
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297.995575	101.0
305.127625	80.0
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314.459961	62.0
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334.157532	63.0
336.104034	104.0
336.141479	130.0
336.150116	67.0
336.17395	18166.773438
336.196198	83.0
336.204834	47.0
336.216339	30.0
337.003021	42.0
337.158722	77.0
337.192474	190.761475
337.678009	70.0
337.830994	31.0
337.989777	40.0
338.16098	381.354431
338.170898	1162.302856
338.217926	54.0
338.475067	33.0
339.249878	46.0
340.607971	48.0
358.313782	42.0
1269.735352	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222670
PEPMASS=575.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-2478 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O
INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222670
SCANS=11187
41.039368	116.569405
42.033936	404.012604
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56.049343	54.27623
57.057041	108.433052
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84.080734	1126.985107
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86.06015	215.267899
86.09671	163.489487
87.06749	105.202911
87.100548	74.373062
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100.075554	43.778343
101.202255	40.325687
102.091141	3515.685303
102.099007	185.096542
102.104813	18.761837
105.202599	42.916847
113.957588	45.295517
113.983788	30.080399
113.992683	15.838043
114.002441	16.838499
114.048065	29.314278
114.054344	47.17086
114.060326	60.441154
114.063744	83.399796
114.070824	184.04808
114.078835	65.377022
114.091522	115403.390625
114.103958	1802.862671
114.186295	11.851995
114.212296	15.885119
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114.312515	14.992182
114.369408	10.49739
114.401855	193.073349
114.408623	134.588379
114.45784	25.782949
114.562218	29.253492
114.627159	17.145407
114.643425	15.290952
114.658264	38.215252
114.685631	10.167749
114.70726	14.92835
114.72834	12.326878
114.733154	21.498075
114.74234	37.632854
114.760735	18.53698
114.767815	27.27346
114.786934	23.579639
114.805664	15.004215
114.861404	20.893301
114.880608	10.453691
114.908058	22.481775
114.919273	14.38167
114.994949	14.494378
115.00103	10.420497
115.027901	15.50668
115.042	24.578985
115.054878	18.936028
115.087082	303.221588
115.108673	15.075937
115.130447	14.13478
115.176262	10.881219
115.204094	14.713805
115.211548	26.693699
115.238121	27.823051
115.337372	16.119888
115.363434	17.283699
115.455391	16.111479
115.480377	12.526288
115.612617	26.791451
115.720673	27.229782
115.730698	13.319976
115.773796	20.624962
134.117432	4468.779785
149.058868	33.673473
206.054291	37.818893
264.125061	26.417515
280.154083	43.463032
338.159302	106.789337
442.185608	261.947784
443.182709	20.349287
443.191589	42.744759
543.273743	55.453651
543.287048	10.893429
544.273499	48.103394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222671
PEPMASS=597.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-2478 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(CC(=O)N(CCOC)CCOC)c(C(=O)c2cc(OC)c(OCCN3CCOCC3)cc2)c(O)cc1O
INCHI=InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3
INCHIAUX=VFUXSYAXEKYYMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222671
SCANS=11188
70.065315	167.614456
96.08062	105.86747
114.091003	2938.919678
465.170776	158.080322
484.191864	223.763062
597.279419	2339.952881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222673
PEPMASS=508.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK1070916 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(-c2c3cc(-c4cccc(CN(C)C)c4)[nH]c3ncc2)c(-c2ccc(NC(=O)N(C)C)cc2)n1
INCHI=InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
INCHIAUX=QTBWCSQGBMPECM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222673
SCANS=11190
44.050228	139.659851
46.065529	176.204803
58.065823	145.98938
72.044304	3480.908936
72.052048	38.8834
273.113922	81.66423
340.121185	40.284927
373.10733	48.202309
375.161987	77.19426
389.130402	100.862892
390.170349	504.408661
391.168335	14.094617
392.186829	190.133438
400.156128	38.430687
401.143066	74.57579
403.143982	51.082024
406.203674	155.746338
417.156982	111.196457
418.166351	10105.21582
418.204773	17.553656
418.46817	18.893749
421.178619	41.998894
432.181366	144.888412
463.200714	47.032036
463.223907	5053.827148
463.252808	89.071724
508.28183	315.397125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222674
PEPMASS=448.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1843486 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(N(C(=O)c2ccco2)C2CCN(CCC(O)C3CCCCC3)CC2)cc1
INCHI=InChI=1S/C25H35N3O3/c1-19-9-10-24(26-18-19)28(25(30)23-8-5-17-31-23)21-11-14-27(15-12-21)16-13-22(29)20-6-3-2-4-7-20/h5,8-10,17-18,20-22,29H,2-4,6-7,11-16H2,1H3
INCHIAUX=FNDBZHWDADSBKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222674
SCANS=11191
70.0662	93.715759
98.096176	515.812134
225.064346	112.606911
448.255341	725.272583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222675
PEPMASS=379.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ISOFLUPREDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=WAIJIHDWAKJCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222675
SCANS=11192
41.038578	141.0
43.018105	318.0
50.811466	118.0
53.04092	136.0
55.017265	124.0
55.053387	89.0
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107.050446	98.0
107.084335	374.142578
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121.064522	1290.0
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127.052452	95.0
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128.479782	87.0
130.073349	199.957886
130.077332	98.042107
130.08342	163.0
132.055923	82.0
133.064026	172.0
133.068176	138.0
135.080093	567.0
137.095337	127.0
139.075653	102.0
143.084518	149.0
145.062683	381.0
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147.08017	1207.0
153.0672	110.0
153.090515	247.0
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171.080246	551.383667
171.114456	132.0
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179.071518	104.0
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185.060257	88.0
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193.102417	142.0
195.076218	141.0
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199.113312	89.0
199.122177	172.0
201.090637	78.0
205.092606	107.0
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210.061722	81.0
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213.127686	91.0
213.134567	89.0
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219.11232	95.0
220.087524	199.0
220.119156	257.0
221.134964	94.0
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223.113312	236.0
223.148117	89.0
225.127975	234.0
227.109482	104.0
229.080643	74.0
230.106354	63.0
233.132462	210.0
234.097488	70.0
235.110687	569.0
237.127823	711.967468
239.103104	83.0
239.144058	522.0
245.134796	259.0
246.109222	91.0
247.110596	148.0
247.147629	64.0
249.125504	421.0
251.14389	65.0
253.123047	227.0
253.154037	80.0
259.151642	79.0
260.120911	62.0
261.129669	379.0
263.143646	439.0
263.154236	98.0
264.113098	74.0
265.12738	78.0
265.15802	1117.11145
267.708893	60.0
268.176788	95.0
272.12384	176.0
275.134949	109.0
275.142792	146.0
277.161926	314.0
283.164551	78.0
292.14389	68.0
297.150269	68.0
305.154663	250.0
324.170319	67.0
341.168488	265.0
1062.820679	84.0
1078.025513	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222676
PEPMASS=409.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUFENTANIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
INCHI=InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIAUX=GGCSSNBKKAUURC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222676
SCANS=11193
85.063629	34.0
96.08062	90.0
99.07856	188.0
109.960861	115.0
111.027374	178.0
140.107391	82.0
158.447586	63.0
206.10376	116.0
238.127792	60.0
239.589066	13.0
239.854126	49.0
409.195465	128.0
1210.323486	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222677
PEPMASS=387.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUFENTANIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
INCHI=InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
INCHIAUX=GGCSSNBKKAUURC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222677
SCANS=11194
39.023052	314.37146
41.038994	686.553101
43.017826	125.669106
43.054474	104.866852
44.979542	668.684265
45.033607	1648.248657
45.040318	62.876511
51.022797	117.054184
52.028084	77.293724
53.038399	108.441605
55.053963	199.881027
56.010445	49.065998
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65.039246	503.822418
67.049683	57.539711
67.054291	6395.253906
67.06266	79.771507
68.048531	106.060028
69.069916	3595.66748
70.065239	85.27755
70.995384	173.705597
71.049454	490.622345
77.038727	4858.369141
77.046021	43.851856
78.046371	937.350403
79.054146	965.646729
80.050201	126.044083
81.069527	1141.000244
82.065208	476.427582
83.048866	43.782997
85.010574	304.624237
85.065346	305.883118
91.054245	92.411018
93.055809	210.485855
94.065193	3319.397949
95.048279	103.084976
96.080544	1704.217285
96.091095	83.822601
97.01059	840.512695
97.062134	69.156334
98.058182	57.467831
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99.08033	4057.042236
104.0494	326.065979
105.044472	256.362213
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105.069374	115.219917
106.064812	394.841125
108.080589	3155.219238
109.011932	69.858566
109.088341	834.533875
110.09623	1505.86438
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111.02636	53532.191406
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111.080086	135.217804
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111.338715	53.179283
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113.021751	867.789246
113.042313	157.60994
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122.09623	72.020493
123.025642	94.566292
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128.107697	226.279999
129.067535	50.200932
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138.035446	168.182144
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151.056915	53.694389
152.052826	865.936646
154.122208	112.856453
158.095505	100.006332
160.111603	441.724609
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166.066635	53.738155
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177.057495	126.929367
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224.110077	1724.482056
225.054932	63.374317
229.13681	65.549751
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327.152893	312.810791
355.18338	3913.82251
357.178131	51.235321
387.212036	188.290451
387.215729	41.80616
388.217041	128.286011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222678
PEPMASS=530.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222678
SCANS=11195
361.141876	62.121342
405.138519	66.21624
486.219482	56.560562
486.233276	141.175323
486.237366	960.516235
486.286316	26.865427
530.225952	1020.228516
530.257935	56.868378
531.223633	169.538391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222679
PEPMASS=508.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=162042-44-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(C(C)=O)CC2)c1
INCHI=InChI=1S/C28H33N3O6/c1-19(32)29-15-11-22(12-16-29)37-23-7-8-24(26(17-23)35-2)27(33)30-13-9-21(10-14-30)31-25-6-4-3-5-20(25)18-36-28(31)34/h3-8,17,21-22H,9-16,18H2,1-2H3
INCHIAUX=WDERJSQJYIJOPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222679
SCANS=11196
42.034126	39.451694
55.053612	303.806702
56.049622	432.034637
67.054146	164.576706
72.04464	944.831787
82.065933	54.62524
84.058426	52.587021
84.080742	14779.212891
84.091911	42.173107
85.119148	13.759717
85.149208	19.23843
95.048859	84.676521
108.019646	36.701054
126.091316	10224.141602
126.101967	123.844826
126.111824	55.454739
136.014481	93.714287
151.023453	81.942528
151.039139	14905.212891
151.052383	55.755226
151.057816	16.47389
151.877686	13.784261
151.959839	15.717852
152.20195	11.455711
163.038651	66.450752
193.049667	2519.508789
276.123291	7269.67627
276.135651	239.594696
277.141998	35.003109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222680
PEPMASS=533.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5690000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222680
SCANS=11197
77.038605	806.510132
91.054031	1136.04187
93.069847	1713.595947
95.048859	130.687439
103.054375	1709.31543
105.070122	107.460312
107.049164	91.310867
119.085678	222.711014
121.064827	25655.914062
121.077385	351.589447
121.85379	29.445179
122.554543	17.523357
128.062164	176.789871
129.070831	392.172119
157.064148	201.073685
317.085815	18.898098
318.087677	63.955074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222681
PEPMASS=555.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5690000 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)[S+]([O-])CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O8S2/c1-36(31,32)34-24-12-10-23(11-13-24)33-16-14-19-2-4-21(5-3-19)18-25(26(28)29)35(30)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=YDPROYMEVUKYHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222681
SCANS=11198
121.064857	18.506907
129.031189	50.432457
236.081421	62.295963
263.104431	14.788136
264.113831	26.448988
278.091919	12.93392
280.102997	20.072426
295.070831	30.918114
306.082642	42.879707
306.08905	102.028572
314.058167	19.793034
341.067902	26.291779
341.082214	773.983521
341.099396	26.428211
342.091309	51.570683
343.067535	10.940234
343.079163	21.621832
357.076355	42.783077
385.071777	169.667969
386.07016	23.537806
386.078217	461.564362
386.0849	29.157675
387.090698	51.865952
414.126434	66.163063
432.13739	29.058174
435.054596	33.842453
493.118195	38.613487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222682
PEPMASS=436.981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL468158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cc2c(F)c(Oc3cc(Cl)cc(C#N)c3)c(Br)cc2)n[nH]c1=O
INCHI=InChI=1S/C17H11BrClFN4O2/c1-24-14(22-23-17(24)25)6-10-2-3-13(18)16(15(10)20)26-12-5-9(8-21)4-11(19)7-12/h2-5,7H,6H2,1H3,(H,23,25)
INCHIAUX=UWMUACHBPAPWQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222682
SCANS=11199
55.029163	793.157288
58.028725	84.769669
112.050529	3588.650146
206.071609	210.636871
224.04512	152.843552
224.053146	82.792603
259.018738	51.162865
301.04184	55.869167
337.938843	868.481323
339.93219	471.953735
379.960876	264.32843
436.980408	5411.648926
438.978973	3789.326416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222683
PEPMASS=502.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=APD597 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2c(C)nc(S(C)(=O)=O)cc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1
INCHI=InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
INCHIAUX=WPDCHTSXOPUOII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222683
SCANS=11200
333.064392	411.444214
416.136963	287.246857
502.171326	1058.217896
502.176819	143.837769
502.201752	41.224934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222684
PEPMASS=495.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diflorasone diacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3
INCHIAUX=BOBLHFUVNSFZPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222684
SCANS=11201
43.019512	395.0
43.339825	11.0
93.068703	103.0
96.0914	97.0
101.021255	137.0
107.04882	86.0
109.06675	100.0
121.065239	306.0
143.082657	74.0
145.065872	104.0
149.096252	121.0
151.054947	51.0
153.088577	81.0
159.08284	128.0
169.070221	101.0
171.081589	73.0
175.110916	106.0
182.112915	12.0
189.072922	123.0
203.583893	37.0
209.097672	76.0
231.117645	88.0
235.115097	103.0
239.15654	48.0
240.112045	108.0
253.124054	131.0
259.121307	94.0
262.095398	76.0
264.575287	71.0
273.124847	275.0
275.145386	78.0
276.384277	53.0
279.143188	158.0
289.156189	301.0
293.154144	59.0
293.162201	59.0
294.133789	94.0
297.163788	55.0
302.133636	71.0
311.168243	92.0
339.21228	106.0
349.27124	78.0
417.193634	88.0
419.316803	61.0
477.285278	81.0
493.349548	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222685
PEPMASS=556.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,2,4-Triazolo[4,3-b]pyridazine-3,6(2H,5H)-dione, 8-(4-chlorophenyl)-2-ethyl-7-(2-methyl-5-pyrimidinyl)-5-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3c(C)nc(C(F)(F)F)cc3)n2c1=O
INCHI=InChI=1S/C26H21ClF3N7O2/c1-4-35-25(39)37-23(34-35)21(16-5-8-19(27)9-6-16)22(18-11-31-15(3)32-12-18)24(38)36(37)13-17-7-10-20(26(28,29)30)33-14(17)2/h5-12H,4,13H2,1-3H3
INCHIAUX=KYOICGKIVJTIGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222685
SCANS=11202
104.049606	244.440002
114.02774	349.605896
122.998199	83.598297
124.057144	175.105606
127.035217	705.704468
132.054764	119.454727
133.026642	145.837601
134.040131	549.49646
140.030579	59.577827
142.045898	331.036255
147.041122	126.419785
149.050369	318.08374
150.008591	74.770882
154.046341	4325.104492
155.054001	8093.263184
155.068817	85.008286
159.06868	131.800812
160.057419	98.691437
169.057648	511.290253
172.055374	404.178955
174.009872	88.970093
174.052521	12376.255859
174.065445	62.864498
174.073715	61.985634
175.048309	126.242241
175.060043	15631.417969
175.08873	52.460289
175.096359	70.761078
175.822433	26.649363
176.003662	42.265644
187.068069	92.396309
189.063034	1565.120728
192.063477	323.488983
202.022934	49.361549
229.039185	65.234032
234.090744	145.89859
244.023453	66.88475
254.049469	50.397099
256.026215	139.69101
269.059998	155.282898
271.05603	24.893709
272.028015	33.277676
283.046509	107.050941
297.052551	105.354218
299.032166	52.244167
299.074341	159.462051
312.065094	908.131104
313.036926	78.467148
314.059784	457.023499
314.099884	59.303177
327.039459	86.771049
327.066498	546.328491
329.05954	100.012817
332.114044	166.139557
340.058228	129.854141
340.085907	213.70285
340.097565	1433.924438
341.067719	4378.949707
343.065002	1489.564941
347.123016	84.252052
354.061371	234.246857
368.091064	1711.082397
370.087677	559.467834
381.085999	1914.677856
382.094025	8646.885742
384.562408	20.719242
385.118011	45.873745
385.128174	15.593335
433.096802	73.208778
456.087585	46.034843
472.114655	120.698463
475.107269	81.383621
496.118805	60.08987
528.154053	300.542877
530.148621	36.140453
537.147705	66.713783
556.147461	2320.947021
559.132751	44.759472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222686
PEPMASS=451.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ono-1301 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1
INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)
INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222686
SCANS=11203
97.065193	62.637539
123.081261	84.193718
392.249146	17.74592
451.173248	816.156372
453.165314	122.206657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222687
PEPMASS=429.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ono-1301 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cnccc1
INCHI=InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)
INCHIAUX=WBBLIRPKRKYMTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222687
SCANS=11204
50.015408	262.522675
51.022949	1146.901978
53.038952	107.673744
68.049751	218.891403
77.038383	19182.894531
78.03334	3201.70166
79.014275	124.815636
79.041565	70350.679688
79.689613	75.955116
91.054436	309.711853
93.043938	1124.44104
93.055489	101.699806
96.044579	708.204163
96.052299	188.610031
104.050087	1026.887573
105.044716	2164.782471
105.050896	110.486969
115.053619	862.506714
121.040031	3013.551514
122.038589	122.586937
128.05014	452.693054
128.058792	441.197235
129.069656	3146.67041
131.049316	1397.656006
133.065247	302.248535
143.049362	451.321899
143.085297	1203.901489
145.064316	759.135986
153.069824	3840.002197
154.064163	870.658264
154.077164	5379.379395
155.084686	5867.896973
156.056259	460.487457
157.064117	2482.798096
157.102066	632.920105
167.073746	757.98645
169.07634	50.62645
170.072495	5804.525879
173.096283	503.758057
181.075867	18123.474609
183.093323	1606.920532
185.096252	28728.021484
185.110703	111.11824
199.086304	10937.735352
231.10173	2565.456055
429.179443	1618.909668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222688
PEPMASS=494.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222688
SCANS=11205
68.049362	111.251884
68.994186	76.493874
81.034004	23.641901
90.049187	79.915665
91.054329	392.812683
103.054169	1308.542114
103.063599	35.430553
105.032265	89.931938
115.053505	326.898773
116.048805	875.60376
117.057335	1202.194214
117.069328	359.052795
118.041702	1373.059326
118.058701	72.759781
119.07859	110.024376
119.087372	33.333229
125.015518	836.848938
127.011681	192.767395
127.055374	157.81749
128.049332	65.228401
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137.014435	103.896423
139.030945	1471.689453
141.028076	151.34877
143.074371	339.274597
144.069595	88.820412
144.081253	820.782043
145.051941	1165.785278
145.064713	8429.84375
145.076614	153.094055
145.088181	885.975037
146.061523	232.493683
146.098343	88.732643
151.017548	102.374344
151.0289	35.891457
152.026855	97.976059
153.0466	306.525421
154.011841	84.64164
154.042007	1637.294922
156.040146	407.728821
156.081573	369.593079
157.074646	204.016495
162.012802	233.889755
163.030457	150.210739
165.034119	81.034538
174.091858	221.414734
175.205627	25.89588
180.017365	55.322849
180.057266	6913.876465
180.213379	13.283381
181.292679	16.890474
182.054474	968.858459
183.091812	323.956116
199.049057	38.876537
214.048767	818.539307
227.080658	256.679779
242.081482	28.435776
249.084244	181.545242
255.056152	127.489723
266.069336	59.436848
269.053345	10656.897461
269.074097	74.643364
271.077942	141.277893
283.067932	62.392731
297.065155	54.476791
297.084808	15514.068359
297.104858	103.368965
298.101807	297.181122
298.143341	13.475953
298.303406	23.4727
337.110229	233.435745
381.099976	416.030396
383.093323	154.736862
402.119232	48.148663
407.077087	431.975433
450.118805	7225.743652
450.152954	135.274429
451.105042	125.759132
496.106873	85.692734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222689
PEPMASS=516.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161602 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222689
SCANS=11206
85.065086	145.0
219.061188	110.0
516.08667	283.0
516.331909	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222690
PEPMASS=479.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1644299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NOCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(C)c(OCC(=O)O)cc1
INCHI=InChI=1S/C23H21F3N2O4S/c1-13-10-17(6-9-19(13)31-12-21(29)30)14(2)28-32-11-20-15(3)27-22(33-20)16-4-7-18(8-5-16)23(24,25)26/h4-10H,11-12H2,1-3H3,(H,29,30)
INCHIAUX=ODUUUGYLEOEHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222690
SCANS=11207
44.979355	1015.945312
44.983181	142.68483
58.994205	86.699127
69.068329	108.8992
70.995018	2047.181396
72.9879	62.225887
73.01059	2291.606445
73.018417	66.002472
79.054558	85.451408
85.010162	2043.730469
91.054581	1302.850708
93.069946	209.988358
101.005157	352.755249
109.066139	204.584106
120.080704	475.752869
121.064377	868.85791
127.006325	143.311996
128.015717	288.101288
147.027542	293.018372
148.073883	259.837433
149.083466	3557.021729
172.037476	1079.076904
176.053192	143.320999
178.086578	159.366211
183.039719	166.703552
188.04483	81.7453
188.052948	2733.417236
188.06572	20.143969
192.063843	90.753288
204.047501	671.907288
207.088959	249.132034
208.09671	3692.738525
223.085114	102.0662
224.090302	660.622925
242.027084	36.192436
243.03157	336.415863
244.039703	1946.162354
256.040039	11289.671875
257.032562	119.657959
257.038391	130.733231
257.047974	38349.039062
257.07077	208.251968
258.019623	1399.175781
258.340668	35.494312
272.0354	39428.777344
272.055267	198.578659
273.019257	16.646175
273.028107	103.241417
273.156769	24.662756
274.029816	896.18219
274.403412	19.160381
274.621246	22.636192
274.799774	32.443275
390.116547	54.588539
420.116852	126.838104
479.09671	50.549141
479.124725	4578.064453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222691
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222691
SCANS=11208
39.020241	54.325546
42.031612	50.618645
44.047256	67.570412
56.046402	91.154091
58.062946	331.702332
59.011345	46.76162
65.037262	157.983383
67.016335	2365.95874
74.058708	243.595306
79.054146	146.255066
84.043716	28.271891
90.982285	39.729034
91.019661	60.736141
91.040359	66.073029
91.053299	46398.25
91.065071	557.87915
91.330711	28.508953
91.582771	33.874302
99.042549	80.635292
103.054504	37.634159
105.069527	2975.728516
105.075844	40.790764
106.079895	54.929512
110.059166	33.154259
111.043945	591.698303
118.041542	32.623444
134.059662	80.413055
135.103821	40.208385
140.062485	32.787376
148.111954	10580.745117
148.123932	62.071579
148.130981	54.467598
148.137711	34.305187
150.053482	75.672028
151.06398	28.29649
154.065414	43.852573
165.078415	877.753235
165.089142	32.650333
166.086517	35.378365
166.12294	3715.690918
168.053284	66.457802
168.081482	160.271057
171.099625	44.215866
171.104691	184.70575
176.034393	127.683487
179.093002	56.747791
180.080826	37.809238
181.084198	57.660286
181.09082	157.64476
182.094833	207.568237
183.105057	170.50177
184.075226	65.781456
184.110672	49.087849
186.055069	31.11548
192.1017	35.238411
193.109879	127.633522
196.075317	93.304916
196.111847	42.921558
197.082916	54.463142
198.091415	108.527573
200.034515	90.63237
207.065552	76.029045
208.075912	169.347672
209.082565	290.145844
210.091797	738.733643
211.088333	36.938072
217.06073	87.409004
225.076324	79.255104
226.085724	836.325317
226.089935	106.37323
228.10318	37.716793
229.108261	73.302025
236.069	174.302414
237.079224	133.067596
238.072845	106.6772
239.082275	125.595192
240.085724	76.815239
240.100937	84.454979
242.081528	66.566101
253.070633	95.758034
254.081558	568.420532
255.07666	296.637238
256.097626	54.131039
257.104065	84.578194
257.110443	29.367674
267.090088	856.639526
268.099121	518.656433
269.105225	2699.518066
271.115814	38.115696
283.071075	1291.611816
284.076935	33.900955
284.093658	92.980957
285.099731	132.998779
287.101624	121.708633
297.08429	74.340889
298.094299	1508.058716
298.122253	35.988808
313.080383	85.798912
313.086731	44.523376
313.125305	62.467197
313.131317	147.339233
315.026459	32.48101
315.097626	37823.503906
315.119781	387.566437
316.091309	144.566483
316.132721	46.161812
316.385284	31.34411
316.510681	34.976089
317.110321	30.190783
327.096863	101.139877
327.102783	35.302105
331.092865	314.095367
359.108093	76.022942
359.124237	10026.046875
359.142242	38.721554
359.148712	92.18383
361.142731	29.723812
480.212189	97.695183
481.208008	37.982368
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222692
PEPMASS=524.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTE-607 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
INCHI=InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
INCHIAUX=IPSSXIMJJXSJQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222692
SCANS=11209
42.609982	11.0
47.660686	11.0
56.047516	79.0
58.064381	135.0
69.890022	11.0
70.063461	284.0
84.079994	279.647064
96.90065	95.0
120.081406	90.0
127.122314	2331.442139
127.131752	93.0
127.177803	27.0
361.725433	11.0
524.171082	151.0
526.152771	77.0
869.022644	11.0
931.576355	11.0
1012.330383	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222693
PEPMASS=318.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARBUTAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(CCCCNCC(O)c2cc(O)c(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2
INCHIAUX=IIRWWTKISYTTBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222693
SCANS=11210
77.037567	1688.299316
79.021088	39.363934
79.052666	1025.216431
81.032837	143.776352
89.038071	53.770901
91.052704	700.859375
95.04789	153.763824
103.053482	137.370575
106.063622	264.433777
107.048416	15059.025391
107.055779	93.972
109.025909	166.110062
119.049408	202.721603
121.064888	253.297058
123.044258	74.673599
134.059906	296.27478
135.042633	371.820618
137.060074	869.265625
147.079758	516.047852
149.096298	511.344818
151.063263	140.323715
152.070084	1540.570435
166.083969	165.255661
290.172943	119.4375
300.159149	1548.691284
301.170105	49.073662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222694
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEVOBUNOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
INCHIAUX=IXHBTMCLRNMKHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222694
SCANS=11211
37.003696	123.295013
38.012249	182.036758
39.02002	1721.541016
41.035816	2494.960205
41.044796	115.829071
41.507931	50.218586
43.015308	1053.373779
43.050762	64.150436
44.046967	406.102203
52.853745	74.667892
53.036804	126.376556
55.015903	263.15921
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57.068138	22275.15625
57.077873	204.752014
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65.03714	202.34729
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74.059021	12049.610352
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103.053787	989.098572
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107.048698	10643.783203
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115.05407	6791.662109
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132.057114	5451.494141
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134.068726	242.242645
135.04422	101.8144
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141.069351	351.968658
143.049454	458.916077
143.060883	120.198822
143.085297	790.895996
144.057068	1106.120117
145.042892	77.033676
145.064819	18524.75
145.101364	1407.161133
147.044678	129.141602
147.080521	11251.378906
153.070053	887.862305
155.060425	347.3414
155.085129	2554.784912
157.064529	693.465576
159.080597	3196.228027
160.052139	2051.80835
161.096161	3870.628906
162.090714	92.299828
163.07515	3315.815674
165.070007	850.190552
171.082108	685.751831
173.059402	274.430786
173.09642	4412.546387
175.075363	8896.111328
177.091324	109.490349
183.080795	2825.722168
189.09082	19705.658203
189.10498	33.068298
201.091095	26201.369141
201.101456	31.078945
201.109833	153.396271
201.795868	27.197943
202.047699	30.463749
202.386673	11.944633
218.115692	751.287781
219.102692	1083.006592
236.128174	18741.265625
236.146622	34.415504
237.438782	38.199688
238.299469	30.059982
292.193298	432.618225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222695
PEPMASS=277.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etidocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
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SPECTRUMID=CCMSLIB00016222695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222695
SCANS=11212
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130.192047	31.942699
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148.075729	164.746658
150.092499	207.985214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222696
PEPMASS=501.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222696
SCANS=11213
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484.223145	105.867012
484.750549	56.917595
501.271637	2711.609863
502.289093	113.074242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222697
PEPMASS=470.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MWLKUSHZNSYRKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222697
SCANS=11214
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472.246155	84.247406
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016222698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222698
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016222699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222699
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283.800903	21.379232
283.858215	17.544811
283.892609	14.9671
284.026276	26.354336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222700
PEPMASS=522.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=908115-27-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F
INCHI=InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
INCHIAUX=AVDSOVJPJZVBTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222700
SCANS=11217
39.017693	28.977455
41.035515	24.030565
53.036526	456.779755
55.015942	283.839874
55.052792	484.292053
65.036484	233.688385
67.016945	63.128937
67.052826	340.167694
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76.03788	1694.000244
79.053017	2754.849609
81.030327	62.770519
81.068764	10525.000977
81.078056	76.108078
82.06543	50.17086
83.048058	2174.894775
98.095856	37.099461
156.100967	158.284485
157.105423	57.946445
180.080872	81.90905
304.126648	1757.681274
304.144104	34.78001
305.123505	137.205154
315.14621	82.254524
330.104523	370.570557
330.125854	31.231401
336.094788	30.234934
336.133423	20.291071
345.131134	286.768127
345.13858	180.606277
347.131409	2698.190186
347.154663	43.860401
350.091339	78.416031
350.111237	7205.013672
350.124756	121.682564
352.169769	12.938635
360.130981	242.846954
362.168274	54.035316
367.137146	4763.162598
367.16098	72.658066
372.147461	45.026581
376.131653	159.375977
376.162964	72.272301
377.12561	10.846292
382.173218	41.560066
384.185242	70.259529
384.190491	398.977966
386.147919	21.211115
388.115173	10.825408
388.123871	182.032684
388.128418	235.574127
388.147522	84.264404
392.156097	186.422684
402.140167	78.753647
402.178619	351.943085
403.145935	59.789524
404.194489	184.930664
405.187988	50.445801
405.19632	13.751904
411.170898	25.960819
412.16391	4249.046875
412.194794	34.267731
413.159912	148.659271
413.176056	41.101192
427.187042	34.176689
427.19397	346.703918
427.208527	28.033661
429.833038	42.833981
429.863312	16.683437
430.024963	38.308197
430.071167	21.72106
430.1539	23.789118
430.173584	41593.96875
430.197937	442.253662
430.349854	27.445263
430.79187	15.566912
431.152435	16.925085
431.222595	32.336071
431.242279	13.175697
431.521698	18.091051
431.755188	22.848497
431.899719	11.158587
431.968109	15.991965
432.048798	14.849214
433.279358	24.292585
433.351379	13.444877
433.619507	13.666987
445.202637	32.027191
447.200836	4433.958496
447.234558	83.073334
449.253723	23.549603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222701
PEPMASS=469.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222701
SCANS=11218
50.013187	46.831306
54.032806	46.722622
55.026814	42.674538
65.037445	940.588379
78.033157	137.068329
79.040092	60.244591
79.052078	137.203186
80.050339	96.520523
81.042458	103.271774
81.055832	86.944786
91.016243	52.99577
91.034599	69.3172
91.053429	83545.359375
91.064888	1672.587158
91.330559	120.892044
91.336578	76.514565
92.048401	85.10331
94.060486	95.256554
105.043549	126.744904
105.056198	148.561203
105.069145	110.567642
106.064568	4332.573242
106.074524	86.477158
107.059425	153.594681
107.072891	58.704132
108.080605	152.23497
109.050568	42.104279
110.046532	92.479683
110.059563	84.273895
111.055374	113.614464
116.050308	95.246292
118.06501	439.776917
121.075684	3497.010742
121.08432	50.133167
122.059235	58.241638
123.055466	1633.762451
123.065071	117.11396
123.090996	1234.968384
124.074715	55.156071
129.068588	37.692299
131.084885	58.095272
133.075546	2147.531738
134.05983	66.87516
134.086624	132.089203
135.055161	65.745651
135.091492	688.209656
136.062775	3704.409912
136.074585	80.952744
136.08139	51.795586
136.092331	44.247894
137.06189	69.38221
137.083206	1049.11084
137.108185	76.339813
138.077927	94.454353
145.074112	61.194298
146.058777	118.832375
148.060898	101.624352
149.070831	825.518921
151.086273	19496.275391
151.099945	206.330887
152.08194	50.969273
153.045486	54.104523
153.102966	114.756691
163.05011	346.029266
163.086761	2362.199219
164.056976	154.247437
164.094299	4640.739746
168.078629	86.687523
169.075485	107.578827
169.087158	140.08226
177.065033	508.975342
177.102036	129.948593
178.109192	50.736599
181.042618	141.78302
181.100937	94.781944
182.085938	43.8428
182.099243	39.974495
183.09314	117.788895
183.102997	213.500473
185.108002	67.339058
191.081131	311.630035
192.088837	1782.71521
193.090775	56.286369
196.112167	1608.293579
196.125824	53.510303
197.12146	44.103569
199.055115	66.432007
208.113968	91.502815
211.12355	588.286682
211.132538	45.389278
212.133041	69.461655
212.141586	48.056038
213.102859	1214.671875
214.11142	165.641006
223.124451	189.668228
225.139191	997.515503
226.108078	63.505505
227.117401	85.363731
238.123154	113.012421
239.047623	127.820618
239.120148	83.410362
241.134811	404.424103
242.141312	5248.692871
243.139359	261.698486
243.162109	38.060539
244.159073	84.606865
253.132645	131.968628
254.142166	780.845093
255.149231	4388.98877
255.161453	104.290749
255.16954	50.490662
256.146149	93.060692
256.161285	55.13546
271.143829	566.068542
283.135651	47.306763
283.144623	6880.29248
284.159485	88.467361
299.151825	117.437675
314.172821	1161.636353
314.180176	66.706253
315.185303	38.011707
347.106018	5560.257812
349.100739	157.83223
363.212341	54.185455
405.229065	3056.664795
451.180939	42.555798
469.189392	1244.883423
471.188049	77.432564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222702
PEPMASS=491.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222702
SCANS=11219
171.047913	90.289268
171.053116	195.274948
186.100067	45.954723
187.085342	718.145691
336.157166	375.704926
337.155823	58.508823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222703
PEPMASS=402.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222703
SCANS=11220
44.046848	70.722237
56.047665	433.250275
62.988838	27.894844
70.063614	775.644836
79.052887	129.287613
91.053688	162.656509
105.069412	128.119507
106.080223	24.596977
107.085251	415.862427
117.070923	70.98745
119.048157	225.11348
121.064316	133.546234
122.0271	777.039551
124.021004	93.947365
133.063202	254.305527
135.080215	565.360962
137.060089	39.337337
146.097076	94.854156
148.043686	308.046204
148.114182	77.236893
161.059021	106.88047
161.095886	174.553528
161.103638	86.622292
162.068604	689.685364
162.089539	62.251743
177.114868	280.641388
206.118515	309.755951
284.095154	1651.006348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222704
PEPMASS=390.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150008-26-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H20FN3O5/c1-28-18-15-12(17(24)13(19(25)26)9-23(15)11-2-3-11)8-14(20)16(18)22-6-4-10(21-27)5-7-22/h8-9,11,27H,2-7H2,1H3,(H,25,26)
INCHIAUX=PEQPFISMWLZTJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222704
SCANS=11221
41.036522	20.98163
52.016438	13.038525
56.047852	29.875473
68.048256	139.043732
70.063362	156.526596
79.052925	30.959644
80.049179	50.118378
82.064346	24.645615
85.026443	15.30057
85.05056	48.952343
93.056602	24.225624
94.052231	20.767014
95.059937	31.005552
95.085625	36.844833
96.042824	51.407345
98.059204	180.879196
100.076721	20.721811
116.047676	15.556322
122.040192	24.157032
134.039307	30.598114
134.049759	20.108374
135.057709	21.345108
136.056137	35.855553
147.055664	25.573801
161.054153	28.115162
162.034653	36.295776
162.058044	49.411049
164.05072	51.741722
174.034668	31.43638
174.057968	40.493835
176.013077	16.811609
177.046967	38.024582
188.050629	38.56282
189.046906	44.747589
190.052765	55.267502
190.064667	38.876423
197.068298	33.989559
202.055496	19.471148
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214.053391	16.115749
214.077896	24.047134
216.082581	14.280598
217.040741	33.059063
217.075714	55.745132
218.021912	17.629284
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229.047531	17.883356
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245.071243	77.97522
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286.075195	32.050011
286.098877	35.112888
287.071899	21.005758
298.065369	24.324055
300.073669	24.639397
300.078186	24.05283
300.086884	25.312332
301.083679	43.11842
301.093109	37.708317
301.119019	31.877983
301.122467	59.135029
303.094971	50.359772
303.10144	1112.766968
304.108032	120.977486
304.148438	13.240396
312.071991	48.06105
312.111908	24.381416
313.087524	46.647282
314.088318	58.80809
314.093964	510.765442
315.063324	12.97043
316.068146	39.210922
316.077209	78.931633
324.113892	112.186119
329.108002	25.5429
329.11792	1030.677124
330.079926	30.359402
330.086395	53.198471
330.091705	143.174545
330.136414	13.804573
331.096619	993.283813
331.104492	75.657051
333.166534	17.906517
340.108612	108.306679
344.139893	25.553694
357.114899	14.561405
358.117065	15.21381
372.13562	6939.483887
372.152039	21.694597
372.1604	12.933442
372.166718	36.128933
372.202118	17.835857
372.265961	19.295095
373.151031	44.960018
373.187378	20.126225
375.126251	13.432526
390.14447	491.90741
390.152588	12.958596
391.155273	18.684883
391.286957	18.847212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222705
PEPMASS=468.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glipizide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222705
SCANS=11222
166.06459	40.537258
343.083679	2193.597412
343.106415	20.259459
369.063934	1863.391968
370.072205	68.759155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222707
PEPMASS=446.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glipizide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222707
SCANS=11224
39.021221	41.188766
52.015846	223.305725
55.052326	1169.567627
66.032173	911.645264
77.03717	1851.067017
77.047379	94.802032
83.084366	2706.054688
89.964592	47.069824
91.053566	610.956299
92.062256	109.143913
93.043747	13111.677734
93.050735	47.390724
93.056602	215.312454
93.068085	109.736107
93.665352	12.976082
94.04039	158.660828
95.059418	505.070587
100.111473	2467.508301
100.118576	61.502262
100.126808	30.569309
100.924728	25.58177
101.037369	58.622032
102.046509	112.930099
103.016212	31.973141
103.05368	20342.808594
103.065285	159.024368
105.068604	251.915054
107.048416	1579.726074
109.009636	86.694618
111.02552	97.327187
111.054604	3162.125977
111.063225	79.125237
118.040703	142.658508
118.064209	62.074654
119.048782	1297.278931
119.072792	1129.058716
120.055405	2681.567627
120.064354	41.782059
121.039154	4634.554688
128.049957	70.530418
131.059799	6313.822754
131.078033	41.940117
132.07373	59.344318
134.057495	50.99078
138.066956	124.304169
139.020706	693.493286
139.050385	871.916565
148.022324	711.154602
149.003677	138.435486
149.059555	54.299675
150.065826	3301.889893
150.077591	50.751949
155.013824	117.647491
166.032089	1158.90625
167.015976	13157.327148
167.030563	136.13327
167.815964	13.472021
168.072083	35.164558
169.013245	282.450592
183.092728	444.713226
184.019363	146.571472
184.043579	616.440125
197.109192	105.516602
198.033218	69.123108
199.036118	27.147293
210.021179	468.948456
211.086548	326.022339
222.102081	1381.207153
222.125336	60.672642
223.087769	59.632065
238.097656	438.961609
240.113373	2504.19873
240.130341	51.447491
255.100449	172.257248
256.10849	2582.192871
258.069061	351.165375
268.053894	51.879128
286.064697	8586.084961
286.075012	114.861298
286.08667	20.975334
289.412598	21.924412
303.091064	188.733902
304.074554	4700.226562
305.085938	21.987295
306.069641	259.57016
321.101654	4110.199219
321.122528	50.667957
322.081055	28.693256
322.089081	271.025452
347.080872	770.478638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222708
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delmetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1
INCHI=InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)
INCHIAUX=AZCOEIZFVQEQCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222708
SCANS=11225
51.021248	445.599762
57.032276	30.216766
77.028793	59.943314
77.037537	16504.058594
77.045197	152.28215
77.04911	95.927856
77.683922	18.417448
77.895554	23.230873
78.238121	19.435556
91.054573	43.686459
95.048889	886.73114
105.032951	20336.490234
105.044411	689.057312
105.057617	36.52755
105.877098	17.52529
105.936089	10.403042
121.098076	31.319178
135.081436	65.990433
144.081802	208.550369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222709
PEPMASS=497.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoticasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O
INCHI=InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3
INCHIAUX=OJRPWVDDBGJONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222709
SCANS=11226
43.015347	145.498825
55.051781	195.684555
57.030975	277.21637
57.069027	84.944221
67.052338	182.823563
69.032593	380.250702
69.06826	262.105469
73.010101	778.801208
77.038208	75.643768
79.052673	519.080627
81.068642	1118.22229
85.027405	196.703384
91.052826	430.604065
93.069206	662.561707
95.085037	314.575836
99.042427	71.517448
99.061562	173.901947
101.004814	143.620041
103.053749	115.596542
105.069771	874.489319
107.047981	172.014862
107.085022	1295.431274
109.06472	231.363174
109.100494	200.855392
111.079865	723.8974
113.058945	86.221733
113.075394	177.878784
117.069588	241.115585
119.015419	2628.901367
119.085052	445.346466
121.064461	6583.48291
121.101555	68.848923
123.059387	240.917542
123.080467	143.175583
125.058647	362.393738
125.077026	120.809143
125.097061	104.504509
127.056007	192.717056
127.076439	90.434868
129.036316	85.692635
129.069016	99.735901
131.048355	123.969955
131.085983	234.526871
133.064941	249.957626
133.101486	195.080231
135.043854	92.900475
135.080185	1237.448486
137.075592	111.766243
137.095856	151.05629
139.054092	434.950165
141.107956	60.79245
142.078247	250.782303
144.058731	61.950981
144.996155	76.603592
145.064011	1061.599976
145.100388	155.617538
147.080154	573.437805
149.061127	100.375061
149.074905	62.703728
149.095078	105.633949
151.074371	124.143723
151.091721	327.025452
155.086136	177.79599
157.09996	112.4599
159.08136	592.861816
161.060654	92.8246
165.071686	229.627213
169.064804	276.338226
169.101288	719.738403
171.080429	834.548828
171.086746	69.707138
173.09668	320.948883
175.114563	164.575363
177.072906	92.799156
177.090088	83.603859
177.104614	83.702255
179.086182	268.79364
183.080109	457.39389
185.056519	302.617767
185.09581	495.926575
187.077148	242.666962
189.071075	205.388504
191.089722	76.964958
193.099976	162.134201
195.080521	145.511215
197.097748	269.026733
199.092896	110.479576
201.092056	594.330261
205.064789	228.959259
205.102707	191.439789
208.08934	86.424835
209.097977	374.484894
211.107605	192.811432
213.108307	92.74958
221.095322	810.895935
223.111237	621.675049
225.127808	241.087189
227.141296	81.181526
229.103775	73.994896
235.111832	866.696655
236.118164	81.695671
237.12825	728.661804
238.098007	80.346771
238.138672	73.427139
239.106995	572.732361
241.102859	118.164742
241.161392	69.368462
243.117538	144.27951
245.096283	66.137543
247.147308	310.51532
249.124573	143.232269
249.130203	176.077484
251.1091	153.154785
251.143311	723.778809
253.101608	116.261688
253.122879	1746.03894
257.096222	131.787445
257.129547	88.191452
259.112366	88.355614
260.120575	362.245819
265.122375	97.510887
265.158051	1057.783569
267.138855	243.921692
271.11441	66.141174
273.131317	85.250259
275.142303	2467.447266
283.170532	217.003448
293.153961	2523.096191
295.149231	698.655396
303.137329	201.365112
311.164124	1077.680054
312.176147	95.00029
313.160004	1298.459717
321.1474	271.774353
331.171509	68.17202
333.169128	270.852631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222710
PEPMASS=519.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoticasone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O
INCHI=InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3
INCHIAUX=OJRPWVDDBGJONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222710
SCANS=11227
373.152008	17.66651
373.16095	16.581003
374.160522	10.452134
519.160706	27.216963
519.172241	15.366703
537.179932	22.985319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222711
PEPMASS=648.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL297776 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
INCHI=InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)
INCHIAUX=WMFBGXXJQTWHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222711
SCANS=11228
57.067444	20.96769
92.049294	108.291069
95.033638	15.912868
121.074951	913.83136
121.087715	23.129257
291.146423	89.623367
352.127197	59.708088
457.109161	52.091049
499.193329	235.552063
506.227051	32.759151
586.239136	36.296387
604.246033	89.594307
630.264526	45.695679
648.278198	1660.686401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222712
PEPMASS=626.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL297776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
INCHI=InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)
INCHIAUX=WMFBGXXJQTWHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222712
SCANS=11229
74.058578	99.622543
74.06218	221.094101
77.036713	31.659437
91.053291	1347.924927
91.064102	22.424835
98.058342	58.170677
111.079193	25.41925
116.069397	126.043228
120.080345	5895.000488
120.093452	122.630287
122.096245	1585.95105
122.105179	71.031479
122.957779	16.132584
126.054634	610.971924
130.06427	96.43618
132.08075	67.163094
144.065536	125.82785
159.091766	2238.4021
159.103485	101.383545
160.075378	174.491211
167.141678	21.056299
169.076706	242.916229
170.060715	57.481544
175.087982	77.558968
187.086487	4409.390137
188.077637	24.692451
197.071915	49.069736
198.055328	38.060764
210.126266	22.174572
213.066772	50.676624
253.140594	29.554371
269.164764	111.47113
277.135681	52.449791
289.131134	25.505238
312.128021	68.656219
334.155609	310.447662
334.164581	49.847496
340.129913	505.349731
340.136749	30.791292
353.188446	12.802894
365.196716	12.812736
473.06958	27.252728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222713
PEPMASS=485.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1121226 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222713
SCANS=11230
23.212006	11.0
24.22805	12.0
43.014927	117.0
53.751457	11.0
54.097485	11.0
67.013092	126.0
67.052956	73.0
79.197731	30.0
81.043633	118.0
85.027893	103.0
85.064102	74.0
88.071449	72.0
97.066154	140.0
101.927162	23.0
105.066841	73.0
108.054863	101.0
110.067406	83.0
110.082237	46.0
115.05323	331.0
117.070877	448.0
118.065918	93.0
121.100731	126.0
123.079811	256.299194
131.074448	212.0
133.06282	224.0
136.089127	132.0
139.073502	86.0
139.108704	167.0
146.069916	67.0
146.096497	271.0
146.189529	12.0
147.085327	110.0
153.090286	114.0
156.083847	83.0
158.977646	76.0
163.071213	79.0
171.970108	110.0
172.955231	9170.173828
174.220367	41.0
175.499725	41.0
177.090851	115.0
179.107224	104.0
189.165756	55.0
189.979584	124.0
195.104553	83.0
197.079559	107.0
197.088379	72.0
197.095001	79.0
197.11705	102.0
198.103668	358.0
200.674316	57.0
209.093033	23.0
209.327026	14.0
210.103073	406.380707
211.171677	35.0
221.092773	64.0
222.095764	113.0
222.479797	62.0
223.119797	67.0
224.119461	2417.140869
225.1483	103.0
225.167862	27.0
225.186722	32.0
225.513062	21.0
227.293945	15.0
233.153824	79.0
235.130173	182.0
236.118484	2675.047119
237.880386	41.0
238.042709	28.0
239.124695	70.0
239.858719	37.0
239.997391	113.0
241.979614	98.0
251.124985	153.0
254.169281	74.0
262.097534	120.0
264.116455	121.0
277.193817	79.0
279.11911	54.0
294.141357	88.0
295.025513	91.0
296.139221	165.0
300.022736	293.0
323.180786	69.0
338.477386	11.0
341.245422	91.0
355.26651	82.0
369.222717	108.0
403.036713	11.0
425.094421	279.435486
439.246613	61.0
467.107788	79.0
471.698151	11.0
481.287262	47.0
483.225647	120.0
483.256714	88.0
484.666412	16.0
485.11673	784.153137
485.13678	62.0
534.108398	11.0
613.317322	11.0
1056.618774	11.0
1193.261719	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222714
PEPMASS=507.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1121226 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222714
SCANS=11231
27.829361	11.0
68.059906	103.0
71.047661	69.0
83.048141	127.0
91.093544	74.0
102.063576	118.0
105.068451	89.0
136.048813	112.0
148.23233	11.0
262.975494	11.0
309.126404	38.0
315.253662	11.0
494.340393	11.0
507.090607	15.0
507.108276	108.0
509.088074	148.0
509.099701	183.0
1151.256104	11.0
1262.218994	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222715
PEPMASS=407.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elafibranor [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)
INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222715
SCANS=11232
79.052994	239.0
81.029488	183.0
81.069084	88.0
95.083313	68.0
103.049728	112.0
105.069229	955.0
105.134468	22.0
128.064957	110.0
129.083649	11.0
133.09906	98.0
139.073502	93.0
147.081512	115.0
175.076981	338.0
176.164078	42.0
232.140488	132.0
233.096268	78.0
293.112671	226.0
307.120239	133.995117
307.129364	313.004883
307.215698	103.0
315.150482	123.0
320.085236	283.0
323.08197	103.0
323.223145	11.0
337.161041	113.0
339.101837	76.0
363.193604	121.0
385.005615	11.0
407.204651	163.0
407.210297	150.0
407.215302	287.289368
408.310059	26.0
409.265869	11.0
453.916321	62.0
1254.908936	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222716
PEPMASS=277.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
INCHI=InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
INCHIAUX=WZHCOOQXZCIUNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222716
SCANS=11233
43.015526	11.915857
55.053101	20.238045
58.063709	23.402357
67.052261	32.505764
77.036682	43.028023
79.051872	16.536343
81.069084	17.674351
86.095352	31.122507
91.052292	13.763907
105.070961	15.793558
111.081467	12.051099
115.053711	18.165195
121.100281	21.247524
128.143661	40.435051
137.096069	11.98062
161.096603	17.504484
203.086639	10.49275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222717
PEPMASS=405.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-708474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30)
INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222717
SCANS=11234
41.035355	144.873352
42.031178	28.026873
53.037426	134.231415
55.052338	4639.652832
55.058945	28.813553
67.053032	457.926941
69.068176	493.149536
77.037735	912.256042
79.053093	1928.096558
79.059288	135.346039
81.069099	2767.249512
81.075645	248.464203
82.063957	412.43811
83.08477	4986.228516
84.04409	58.902775
91.05352	7126.552246
91.061127	111.524429
93.069389	1014.927917
95.084328	466.08075
96.079811	1626.556763
96.540405	60.966179
103.053123	209.400558
105.044304	37.383366
105.069427	182.324112
106.064262	2162.364258
107.074776	115.537781
108.080475	3359.0354
109.064285	209.487213
110.09642	304.209473
112.11261	165.071915
115.055313	116.977722
117.056419	592.202576
118.064545	25205.443359
118.081917	35.43911
119.060921	122.521362
120.079742	1263.475952
121.06411	256.123718
122.094421	273.087891
124.072952	27.943048
130.064209	888.006531
131.049988	155.824554
131.06044	784.612488
132.080414	3493.156738
133.053925	154.384125
133.074402	242.589432
134.060333	249.730728
141.070053	403.676514
142.063797	313.370636
143.062531	168.861221
143.084244	95.378639
144.069183	79.417961
144.080582	3364.990479
144.09259	81.848999
145.075745	18631.886719
145.088364	363.31958
145.097107	43.931499
146.059967	9897.384766
146.099091	143.980499
147.091415	1003.993652
153.067062	94.595398
154.066177	83.512115
156.079727	412.124237
158.060562	66.466507
158.096466	858.835999
159.067093	146.308243
159.092163	1459.611694
160.075821	2141.397461
161.071136	1916.59436
165.069351	79.599884
168.080887	615.270996
169.073868	110.192596
169.080688	79.049026
169.098526	233.544785
171.091003	945.304871
171.104553	86.811226
172.075027	2086.075439
172.089127	120.806267
172.11261	841.944702
173.070831	990.097168
175.086334	4058.783691
175.10083	74.3228
178.077454	97.672462
181.100891	802.93634
183.069565	69.291504
183.091293	112.634476
184.075455	85.845154
184.111954	3051.88916
187.086151	2117.182129
195.104691	540.80719
196.075546	1253.73938
197.121948	118.841301
198.127655	5172.53125
199.119095	158.502319
200.118988	78.393715
200.143372	28836.671875
200.158722	114.561981
204.081131	100.198555
205.086258	96.731163
209.107071	114.646278
210.082184	83.083237
210.090897	931.688477
210.128082	4482.512207
211.123611	1101.106323
218.102997	133.242737
220.112411	1113.349976
223.09848	270.263245
225.140289	480.53064
226.122803	320.338562
226.146088	1898.926636
227.073792	31.61598
227.116394	60.90321
227.138123	84.437347
227.154633	79109.507812
227.165741	68.165535
227.173523	999.483276
227.911469	34.101097
228.126175	50.551212
228.136566	125.488869
228.270126	30.121918
228.660416	34.708477
236.106796	210.346069
237.138702	602.202209
238.122467	20285.603516
239.390594	28.094162
243.149078	4340.186523
244.179276	136.279526
252.150116	183.391312
253.154251	66.833801
254.165359	7296.028809
254.183746	126.799332
255.149246	37795.84375
272.175751	2469.863281
298.154999	1681.127075
387.221558	36.619709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222718
PEPMASS=385.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elafibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)
INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222718
SCANS=11235
23.383383	114.0
36.032059	11.0
44.976662	127.0
65.909332	122.0
77.03614	276.0
79.054031	671.0
87.637161	11.0
91.053528	1033.0
103.052917	125.0
106.039864	91.0
107.048241	226.0
117.068787	677.0
118.564774	13.0
119.08493	709.0
119.092094	111.0
121.064438	11.0
122.071686	298.213287
123.027229	564.0
128.058762	181.808731
129.069824	325.0
130.009644	13.0
131.086365	91.0
132.056442	262.586212
132.066422	101.0
133.650467	60.0
134.017502	129.0
135.995697	131.0
137.044708	299.0
147.080261	1479.750244
148.293533	28.0
149.038467	81.0
151.021027	3144.0
151.033463	88.0
152.310074	42.0
152.796982	49.0
157.062561	108.0
163.019073	85.0
175.074707	1428.325195
175.834869	11.0
175.924438	28.0
176.462311	11.0
177.035889	640.0
178.361801	41.0
205.094788	113.0
209.09758	73.0
234.106552	170.0
252.115952	218.0
270.108856	32.0
271.11908	68.0
281.096466	284.0
298.106201	136.0
299.085938	79.0
299.109222	2636.0
299.12561	216.0
299.134827	11.0
299.189178	111.0
299.330444	36.0
300.592621	58.0
301.429169	22.0
340.14093	27.0
569.147644	11.0
606.954956	11.0
703.88855	11.0
719.626404	11.0
862.608215	11.0
1077.365112	11.0
1138.12085	11.0
1282.768555	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222719
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEVOBUNOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
INCHIAUX=IXHBTMCLRNMKHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222719
SCANS=11236
37.005322	106.354836
39.020988	342.468201
39.159477	22.822256
41.036999	644.987549
41.041531	38.355007
43.015862	95.232254
44.048691	110.02005
51.021774	31.208698
55.053314	121.495491
56.048306	6658.083496
56.052937	53.709702
56.057545	51.94854
57.068794	6568.883301
57.07616	180.760941
58.064316	93.775414
65.038368	87.213516
67.053215	172.233795
69.031898	55.533588
74.059334	3042.165283
74.067505	108.075363
77.038864	260.944092
77.044479	102.05677
79.05381	457.121979
86.060493	67.272072
91.053741	6153.554688
91.065422	85.908089
91.785057	13.905206
93.031479	56.357273
93.068924	145.852295
95.049728	69.568008
103.053452	278.32843
105.033279	482.445496
105.069748	1940.348877
107.048981	2865.593018
107.058701	141.722748
115.054001	2699.777344
115.065903	29.165735
116.053757	17.100208
117.033669	313.626587
117.069885	2604.176758
118.071419	20.359285
119.04837	937.301147
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121.028526	76.66243
121.062874	257.148132
127.053459	273.154907
129.06987	735.16095
131.048737	747.816223
131.085114	368.065247
132.057373	1270.610107
133.064224	1479.263794
133.100266	60.320389
134.061844	101.96048
135.081894	113.236404
141.070847	210.690842
143.048843	104.058067
143.085327	340.782776
144.056885	397.932495
145.028595	30.154438
145.06459	5973.284668
145.073792	119.02047
145.101486	560.373474
146.057846	62.077797
147.079758	2950.239502
153.067413	33.675335
153.071121	85.904099
155.058136	101.25248
155.084946	660.818359
157.06366	174.783295
159.080933	814.472717
160.046402	10.830962
160.051895	659.394592
161.095779	1029.087891
162.091217	29.204348
163.075363	995.732178
165.069839	77.198936
171.080429	267.671265
173.057053	123.121605
173.096436	1188.288086
175.075287	2983.157471
183.079758	1206.083374
187.07576	74.513451
189.090759	5732.410156
201.07518	80.588448
201.090881	8118.407715
201.110229	57.898655
201.115143	10.662415
218.115234	386.576508
219.101074	625.064636
236.115128	63.485138
236.128036	6194.129395
237.433044	19.526978
292.19223	62.428185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222720
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222720
SCANS=11237
34.388783	20.695608
44.047886	192.183563
56.048004	73.667694
58.064175	235.228546
65.037529	145.633789
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106.062233	30.242384
111.043785	248.869629
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150.051926	28.109882
153.070541	19.392488
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180.081924	37.248703
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198.093552	38.424053
200.028732	31.073795
200.037201	24.726931
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210.076111	22.832285
210.085205	18.590538
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225.081604	19.653992
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226.087311	454.327271
226.094055	17.730888
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236.066544	36.406391
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242.085815	19.881765
243.092407	19.454277
249.089218	39.450237
253.073288	22.587687
254.08136	270.819183
254.087967	17.051779
255.082092	16.789227
256.075226	33.435966
256.097412	55.90202
257.103241	41.522785
267.08078	33.405563
267.08902	224.571945
267.097412	44.856289
268.095123	329.696899
269.096954	24.57971
269.104584	1231.455811
270.100006	32.606152
283.071228	524.563293
284.095642	20.902945
285.10141	21.837872
287.104034	75.091454
297.085724	95.159309
298.083771	27.962677
298.09314	257.094574
298.095978	488.30011
299.102631	21.010326
313.082123	74.737083
313.127777	18.144365
313.133057	88.295265
315.025482	26.818829
315.058105	43.082695
315.097748	18304.640625
315.111908	33.36726
315.119812	60.010254
315.150146	16.966818
316.091614	20.474092
316.114899	48.833984
316.142761	19.803892
316.406036	18.826151
317.097382	24.87965
317.109222	16.979382
331.091827	107.692444
359.123779	4732.781738
359.151337	24.291794
361.125336	74.739098
480.219788	35.297039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222721
PEPMASS=524.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTE-607 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
INCHI=InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
INCHIAUX=IPSSXIMJJXSJQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222721
SCANS=11238
58.064213	189.002548
70.063957	344.530121
84.079987	457.521088
127.122353	1269.095337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222722
PEPMASS=626.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL297776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
INCHI=InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)
INCHIAUX=WMFBGXXJQTWHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222722
SCANS=11239
43.016582	60.888779
73.028091	16.232021
74.059433	397.491577
91.053925	1423.707886
97.06501	17.844849
98.058762	36.700127
100.037453	64.37001
103.055222	36.172092
120.080551	7473.558105
122.096306	1690.31665
126.054634	594.161133
130.065552	37.83131
132.082108	131.720627
142.063019	120.20314
144.065781	158.558762
147.091446	102.840767
159.09166	3080.212891
159.107162	62.898933
160.0728	111.783928
169.077026	402.13266
187.086868	5616.855469
197.070206	136.579132
198.055984	62.937336
296.100098	21.78783
316.145355	68.746986
334.156982	446.473297
340.128876	710.158203
358.136139	30.43088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222723
PEPMASS=277.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etidocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)
INCHIAUX=VTUSIVBDOCDNHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222723
SCANS=11240
39.021778	706.752747
39.025112	104.818825
41.037251	2235.02124
43.052361	1154.021729
44.048454	401.933105
56.048447	189.232697
58.064098	10398.061523
58.068527	46.361149
70.063652	96.749504
72.080437	355.358978
77.038086	299.664398
84.07991	664.268188
86.095802	43989.230469
86.101532	212.739014
86.107834	720.783264
100.111649	4467.324219
105.069717	638.021179
114.127129	125.253937
120.082413	187.600662
122.098885	80.211922
123.079803	176.294922
126.125427	96.185623
128.143539	69500.132812
128.156479	515.279175
128.688705	20.88213
128.776031	23.50882
128.881454	13.034678
128.979294	20.366943
129.336792	36.573734
129.933548	14.11306
148.073517	120.905144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222724
PEPMASS=501.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-1775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222724
SCANS=11241
42.032162	1263.791748
44.048271	216.437759
56.048382	513.56543
58.064003	1609.595825
58.072868	59.27063
70.064339	4657.253418
71.072479	2545.728516
71.078789	26.259094
72.080009	180.326309
78.032867	36.152924
83.059586	105.441452
84.080276	217.43959
85.074982	490.496124
91.053284	240.408325
97.076477	53.807018
98.084969	216.148804
106.064743	138.472519
117.056511	62.979462
118.064583	933.219727
118.06971	93.936676
119.072441	146.841553
130.063492	92.661003
131.060379	63.616264
132.080032	277.503632
133.07457	40.203377
136.075958	96.546005
145.037888	62.196995
145.085449	86.218788
148.087082	92.562088
158.071503	164.025497
159.091324	29.42614
160.087097	87.418785
160.095276	67.411377
161.072144	170.413605
161.107529	131.306686
175.12207	127.984871
176.129456	256.184509
184.087021	100.856033
185.065186	58.277546
191.141617	50.898186
227.092926	135.632568
288.087769	34.823635
314.139221	99.223083
329.129242	55.866787
341.142059	43.933758
341.151001	79.607269
343.123413	27.812263
343.13855	22.709528
343.166382	52.006866
343.173798	72.176773
345.144775	22.131243
355.169067	63.41494
356.132019	107.579605
356.155396	50.72102
357.144989	598.061646
367.166443	64.368416
369.146729	215.366898
370.138184	88.398056
371.147949	693.689087
371.161041	186.938889
372.156586	701.245911
382.142975	331.669189
382.178284	85.827644
383.149078	399.795074
383.162994	117.672966
383.18689	72.441704
385.164917	636.695923
386.18335	70.055382
386.22345	69.398743
388.185852	309.28537
389.152649	29.288729
397.177704	172.252243
398.172333	1360.557129
399.179993	269.020721
399.218384	26.483166
400.225311	570.24707
411.178223	76.228653
412.188171	56.782764
413.195038	57.271072
414.195923	134.747955
414.242859	41.537159
416.183929	62.34071
418.235138	97.484543
424.186188	179.603363
424.191772	227.249756
426.203522	1093.714966
428.204376	91.294586
428.218689	3363.342773
428.242828	27.157417
440.256042	160.227646
441.204987	37.395664
441.214569	186.638062
441.263397	414.855316
442.145111	45.036106
442.204559	110.712257
442.2229	21812.941406
442.248322	190.207458
444.209717	45.371025
444.216492	53.001476
444.233307	167.337708
445.212585	135.704041
446.231293	304.952209
452.218994	96.089035
460.233459	3017.121826
460.272888	64.808197
461.270203	37.459602
462.22934	79.166519
468.23938	74.129585
481.249146	69.230499
482.246796	72.441704
483.076416	34.4837
483.205139	35.035049
483.236847	253.004578
483.246002	72.907135
483.262421	22661.347656
483.288086	141.629242
484.311096	34.834728
484.893219	26.368584
485.157898	23.66202
485.825928	21.356003
486.251526	31.045792
501.274048	1431.562744
502.258026	37.222061
502.307037	31.050859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222725
PEPMASS=470.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1
INCHI=InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)
INCHIAUX=MWLKUSHZNSYRKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222725
SCANS=11242
42.031246	26.476244
55.052799	103.106247
56.049248	271.984985
70.064293	19.334061
72.087891	34.194817
75.020409	13.707258
80.048798	25.97892
82.065079	78.153694
84.080078	2641.77124
84.087807	26.485575
91.051956	40.131615
94.063972	113.208214
95.027794	456.298523
95.032936	48.102634
105.068909	14.657805
110.058434	136.473175
110.095863	212.142441
112.075676	734.742737
112.114029	41.040783
113.039368	46.164635
113.086128	30.665722
114.042747	21.751143
117.069565	34.334145
120.081345	89.81015
123.0121	36.431377
123.023865	10869.072266
123.031387	134.849258
123.036446	231.280289
123.698776	21.097689
137.107132	1127.269531
138.090958	3045.119385
138.101837	179.140381
140.107452	63.394409
146.072571	85.333786
154.108368	69.971321
156.101166	86.153519
162.065399	51.849354
162.091629	115.358131
165.090256	544.389343
165.930664	21.573051
166.033112	11.977324
166.066116	15693.461914
166.0793	255.322098
166.086197	14.468322
166.802444	18.724472
167.131577	16.79007
177.0896	158.791046
179.094528	84.044037
179.108612	20.610746
192.10022	146.065308
194.117294	3020.128418
194.1315	32.538731
206.110275	18.706326
206.117432	598.043579
220.096786	74.349945
249.138535	168.692612
259.123383	305.300659
275.111908	96.078423
275.119934	156.07312
276.159332	213.311798
277.135284	450.431976
278.135651	23.440113
305.185516	5131.052246
305.200623	44.263954
305.210144	61.170364
305.240112	23.010052
307.186981	27.311438
331.193878	20.833443
331.203491	339.980316
470.245789	3344.686279
471.267639	29.570436
471.301605	45.741932
472.244965	27.459791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222726
PEPMASS=373.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-4455242 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
INCHI=InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
INCHIAUX=OWVIKBRKPCTDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222726
SCANS=11243
29.549507	36.208332
39.020664	109.47068
41.037231	471.154022
44.977581	203.685944
53.037056	131.709366
55.017113	99.345108
55.05368	133.306229
65.038139	98.246132
67.053314	298.176239
69.032806	1068.751343
69.85331	81.459091
70.064331	5313.789062
70.072418	50.43309
72.080063	119.775597
77.038078	275.057526
77.042458	77.043747
79.053734	742.127625
91.053535	494.779114
95.048996	1870.260498
95.061569	19.203596
97.010033	122.983597
97.027725	1763.574951
97.035187	62.257858
109.010437	1255.041504
115.054398	163.862564
121.010605	285.623016
125.005234	64.391853
128.062363	320.809692
134.018555	538.776367
135.997314	122.273949
137.005356	4313.811523
139.00029	36.830723
139.055069	91.058685
140.056442	33.961117
141.070007	1248.791504
145.161026	12.445868
147.026642	1209.583496
148.024796	62.091232
149.005722	443.335724
151.053894	90.12307
152.061737	3011.820801
153.000076	1221.563965
153.070648	199.57103
155.057159	33.63789
159.027237	163.307083
160.110184	68.027718
161.041397	552.230713
163.021988	81.442894
165.069611	4516.648438
165.07869	82.274773
166.063263	50.406124
167.069336	44.071617
168.091217	53.658981
169.065018	633.489441
171.028564	289.771729
172.034134	313.252625
175.057663	970.945679
175.065216	19.724743
180.056351	93.16806
181.064148	4760.440918
181.078583	157.581711
182.064758	240.090408
182.072815	17300.064453
182.083908	10.906705
182.089462	55.445625
182.926636	36.806416
183.025726	294.229919
183.08812	117.288895
184.034454	3335.145264
184.044205	60.587982
185.041611	5163.794434
185.058395	140.174408
185.070969	26.104265
186.03006	78.7323
186.051727	36.875359
187.040375	44.345455
197.058167	46.491455
198.067062	131.47641
201.037018	199.438919
203.052673	819.278809
213.037247	4481.608887
214.033035	50.898712
215.03392	77.747391
215.054626	45.397743
216.021637	46.045105
219.114838	74.282578
221.120621	80.811653
231.047638	22223.322266
231.066589	64.970535
231.979492	31.607737
232.181763	30.596399
232.69812	24.651108
233.04277	380.446838
236.143677	172.298233
254.072189	38.053219
300.105499	921.543396
302.096191	41.272057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222727
PEPMASS=522.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=908115-27-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F
INCHI=InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
INCHIAUX=AVDSOVJPJZVBTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222727
SCANS=11244
53.037045	179.531082
55.016052	178.761078
55.052753	391.059265
65.037651	130.697525
67.053055	586.94635
76.03846	1783.919312
79.053627	2685.612793
79.061119	74.767128
81.061844	52.439644
81.069214	9782.157227
81.077301	112.144409
83.048576	2576.101807
107.049698	72.69783
111.080826	15.530996
156.103394	204.430679
180.082458	78.291641
198.088303	31.922644
304.125916	1404.509277
305.117279	29.824554
330.101868	225.862549
330.108887	269.529022
345.136505	306.493744
347.1315	2477.221436
348.139099	12.022524
350.111053	6655.533203
351.133636	52.946323
360.128021	193.027435
364.128357	83.048943
365.143433	134.889725
367.137939	5010.653809
368.142853	231.251984
376.130432	140.818588
376.162872	18.985989
384.191711	254.540878
388.126404	479.614136
389.13736	36.135147
392.158203	118.165901
393.162048	33.549965
402.143341	89.148705
402.179718	291.220459
404.195526	146.132294
412.163483	3739.385742
425.19809	29.328606
427.194153	330.814301
430.035065	14.27621
430.141144	65.665985
430.173737	37097.652344
430.199707	263.710571
431.00293	25.197983
431.114746	10.462375
431.605438	19.073324
431.633453	24.069191
431.696381	10.996779
431.763489	56.783527
432.142883	29.254198
432.541229	35.525177
447.200409	4692.73877
448.187714	13.612938
487.197479	47.052422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222729
PEPMASS=380.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222729
SCANS=11246
54.03334	128.950043
56.048042	1104.987183
58.064552	97.980347
69.056374	697.909607
70.064018	4401.984375
78.984467	521.943604
79.054375	236.185532
84.042503	128.979797
105.068138	407.139801
107.083809	265.667694
119.049522	317.456665
122.027008	674.158875
123.010429	198.130234
137.060959	126.693237
148.042526	1342.559082
163.074448	218.073608
166.054855	540.631531
284.099304	236.412155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222730
PEPMASS=402.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222730
SCANS=11247
54.03249	64.245552
56.047977	507.229218
68.048988	61.864426
69.056961	123.165825
70.064362	358.920898
79.053696	42.98381
91.053497	262.073669
105.069855	130.258575
107.050598	42.96312
107.084801	169.248123
107.092232	57.241085
117.068504	57.626785
119.046074	45.910156
119.085228	57.027668
122.026649	324.71637
133.064514	186.861343
135.080246	433.132141
137.058777	93.724945
145.065491	51.419193
148.041977	168.678406
149.059601	43.248474
152.947174	74.747025
160.075943	35.26038
161.059814	87.56208
161.095947	171.354919
162.065979	375.495178
170.955704	24.968479
177.114716	234.90126
204.102463	22.684589
206.117874	249.445404
220.097107	81.855515
246.934113	30.735714
256.101532	39.789574
284.095245	1134.433472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222731
PEPMASS=469.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222731
SCANS=11248
55.027164	34.342789
63.021763	68.148369
65.037399	641.781738
79.041565	31.990395
79.053696	79.578903
80.04911	198.93605
81.043297	115.025703
81.05545	61.15802
82.05114	49.619308
82.064552	38.43071
91.019615	23.26502
91.026482	46.284668
91.053894	65088.261719
91.065346	929.151245
91.330399	71.905716
91.336555	23.288141
91.580994	35.811699
91.613983	21.393217
91.838249	27.601873
91.988037	36.136524
92.03788	23.575897
92.048729	139.158173
93.045494	40.373741
94.059097	38.31797
105.043709	157.415039
105.058701	93.2173
105.069504	38.985916
106.064735	3939.997803
106.074242	72.630188
107.060394	70.700768
107.071388	335.881775
108.079979	88.812218
109.086823	27.523073
111.053276	148.508667
116.048172	74.189972
117.05648	116.920326
118.065666	233.240295
119.058784	39.990891
119.068787	96.23214
120.078835	45.95327
121.07589	2447.879639
123.055038	1035.302979
123.09127	1260.291016
124.076164	43.133137
133.076019	2314.461914
134.059708	150.936768
134.069199	56.907047
135.054901	122.408463
135.091888	879.760071
136.051514	56.334023
136.062912	3291.161377
136.075089	64.703415
137.071899	195.964142
137.083481	581.664612
138.092957	86.623146
146.060394	53.372623
148.062103	174.269104
149.070938	933.90271
150.089951	49.832199
151.086456	16218.59668
151.101654	188.123291
152.083664	50.655251
153.089325	66.92202
163.05127	199.891495
163.086884	1870.702515
163.102066	30.845762
164.055359	125.015228
164.094345	3627.052979
164.107422	23.882219
165.092621	80.470139
166.064896	20.713324
166.110489	38.685688
169.075684	76.57769
169.086258	30.349157
170.093491	46.052658
177.066254	309.612183
177.102417	68.514282
181.043808	42.41597
181.098465	116.761116
182.082901	42.801697
183.0905	137.676559
183.104553	262.55246
183.111877	36.237915
191.081604	458.355103
191.0905	26.938103
192.089706	1583.94812
192.106827	27.256533
196.07608	57.379158
196.100784	118.973595
196.11203	1004.89801
199.055527	28.292524
211.12262	734.72467
212.096329	66.726936
213.102264	838.015808
223.123779	239.11055
225.138596	843.737732
226.10762	66.643311
227.11795	78.272484
227.15538	51.972378
239.049744	361.312225
239.115219	97.988213
241.134644	139.117737
242.14122	4580.479004
253.134476	225.538971
254.140778	549.526367
255.14917	4029.195312
255.164871	31.27289
271.144653	490.460175
283.130219	33.399437
283.144318	6540.826172
283.181458	30.331726
289.103088	102.522095
297.169189	38.055485
299.15332	51.97752
307.107178	28.562288
314.172852	1096.750854
347.106262	4614.407227
347.120667	51.738724
347.131317	79.373558
347.13974	33.634186
348.094177	33.219162
349.106842	29.308567
362.223877	59.95993
405.227692	2576.60498
406.237518	98.466423
406.272369	38.49057
469.190002	1151.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222732
PEPMASS=491.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222732
SCANS=11249
171.05188	453.636841
186.100754	47.408268
187.083481	643.487671
264.121796	51.74511
336.154358	411.542603
491.171753	172.376175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222734
PEPMASS=390.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150008-26-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H20FN3O5/c1-28-18-15-12(17(24)13(19(25)26)9-23(15)11-2-3-11)8-14(20)16(18)22-6-4-10(21-27)5-7-22/h8-9,11,27H,2-7H2,1H3,(H,25,26)
INCHIAUX=PEQPFISMWLZTJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222734
SCANS=11251
56.047321	32.951557
68.048752	169.46109
70.065849	55.777943
95.059258	53.964481
96.043579	27.856247
98.059059	113.782272
122.0401	24.281843
129.058517	21.064289
148.05394	36.041828
150.035217	27.121986
155.060196	13.902195
161.049713	55.38829
162.034286	28.579039
163.042633	34.558773
169.075836	28.966387
174.060532	19.125521
175.06485	47.252502
177.042694	19.974634
191.053482	20.676664
191.063461	31.564587
205.017731	19.910414
205.074081	18.609671
206.047699	28.88443
215.063889	41.061104
217.077255	38.59016
218.025665	51.704906
218.048264	16.042049
230.011444	21.519222
230.043884	17.991777
231.020126	23.696556
234.044266	23.077568
243.077072	18.590727
245.036728	74.097252
247.050507	119.995117
257.098541	33.81955
259.049866	62.548038
265.063599	18.796473
273.062958	50.167927
273.068115	1107.923096
273.076935	15.933194
273.09494	12.673532
274.06073	19.157181
275.102966	75.591614
275.108643	46.262333
286.096771	12.903793
289.062225	18.416214
300.079285	41.985703
301.12439	49.466393
303.10144	647.279053
303.117218	14.811378
312.072601	31.750605
314.09259	296.867523
316.072052	97.69693
316.077362	14.450229
324.114563	37.560669
328.105133	27.77388
329.111023	36.792278
329.117035	525.400635
330.088898	166.671219
330.099884	26.505894
331.08374	51.110462
331.094269	410.622192
331.098938	104.142662
340.104462	41.334156
357.112213	28.417761
372.134979	4058.145752
372.159058	36.218113
374.145233	50.977264
390.146729	321.981873
391.154633	21.314207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222735
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glipizide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222735
SCANS=11252
52.017353	187.474335
55.053024	383.078796
55.0583	96.300156
66.032539	534.168762
77.037811	1131.069458
83.084663	1036.115356
91.053635	187.885345
93.044395	6452.860352
93.069115	96.533211
94.052101	236.770905
95.059944	121.269417
100.111404	1431.915283
100.120598	96.126534
102.046394	173.663696
103.053879	8603.174805
103.064621	118.017311
104.062218	184.691711
107.049759	476.418854
109.011459	91.857994
111.055016	1249.49707
118.063477	99.249374
119.048355	476.281372
119.073029	403.730804
120.055283	1340.992065
121.039528	1845.264038
128.049866	61.82568
131.060181	2309.532715
131.073669	61.5872
139.019806	341.081635
139.049332	301.163483
148.022202	353.77356
149.005066	194.785629
150.065369	1577.711792
155.017776	108.291092
166.031067	478.863922
167.015991	5934.230957
167.031693	18.14743
169.010681	239.113617
183.091568	120.339104
184.016586	135.840347
184.042862	306.79953
198.033951	199.2612
210.023071	133.967133
211.087296	279.344879
222.100052	229.344528
222.104568	354.985779
238.096252	75.687561
240.11235	1129.057129
256.107147	1245.579712
258.069366	242.033066
286.063995	3611.361816
303.086792	96.762512
304.075378	2268.111328
304.085938	214.592865
321.101196	1739.007568
322.098419	172.506027
347.081299	424.892578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222736
PEPMASS=468.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glipizide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222736
SCANS=11253
343.081696	770.722595
343.089447	84.98143
344.089172	123.047615
369.05722	13.316763
369.063843	681.963989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222738
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delmetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1
INCHI=InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)
INCHIAUX=AZCOEIZFVQEQCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222738
SCANS=11255
43.015312	38.840912
51.021481	138.327271
77.037781	4785.321289
77.047256	79.220566
77.051422	29.177414
95.049164	165.828751
105.03299	5162.520508
105.045609	221.034012
144.079498	41.994251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222739
PEPMASS=497.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoticasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O
INCHI=InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3
INCHIAUX=OJRPWVDDBGJONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222739
SCANS=11256
67.052788	67.152359
69.03318	94.998886
73.010033	383.202637
79.054115	204.102432
81.069809	302.478394
83.049377	92.562065
91.05407	157.943253
93.06942	297.49057
105.068054	239.047485
107.085091	319.620697
109.064224	106.620483
111.08046	500.396179
119.015823	911.322205
119.085777	133.598419
121.013145	49.77169
121.064217	3013.396729
121.079216	14.42108
121.100281	264.270813
125.058823	72.216034
128.061615	83.908722
133.064865	75.723099
133.100204	194.821411
135.045502	51.629124
135.079605	675.830872
137.075302	127.02626
139.054626	147.415314
141.071976	162.976746
143.085632	105.0802
145.064835	176.315781
145.102158	37.019409
147.078674	269.994476
155.087067	92.165787
158.072739	47.299114
159.079849	370.970428
161.058212	57.307224
161.09642	167.327179
169.064651	140.399185
169.102463	215.560516
171.07991	274.555603
173.097656	71.170921
179.087326	76.658348
183.079712	206.361221
185.059738	133.742767
185.096161	276.650452
189.073196	50.064632
199.115097	36.598057
201.090668	222.269806
205.062592	138.012741
205.101715	71.990616
209.095474	56.656139
211.110687	68.662407
213.129425	23.137575
221.096481	378.245422
223.110657	243.237762
235.111908	237.107071
237.126862	173.68898
239.106003	356.996155
247.148102	156.756607
251.14502	212.0289
253.112045	62.989101
253.121964	715.925415
255.138275	76.724236
260.12027	194.858597
265.157623	363.579956
265.170746	119.724052
267.139313	104.490829
275.142517	751.120972
275.152679	27.329361
285.165436	94.520241
293.152771	1114.523315
295.147339	337.497681
303.136047	153.385025
311.163116	265.853271
313.159424	288.981506
315.151001	97.856689
334.166077	28.221844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222741
PEPMASS=485.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1121226 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222741
SCANS=11258
79.028	268.579285
81.044243	313.520844
91.052849	248.282227
96.056213	89.382851
106.038162	71.763008
108.98349	137.752518
109.062965	381.111176
115.053848	2408.660889
117.069382	3781.25
117.078651	36.993584
126.995964	103.981689
128.004013	102.819336
129.068115	94.004501
130.063461	224.68898
131.07338	1151.578247
133.062256	142.757797
134.070419	1083.485962
143.073822	309.370117
144.959457	468.086243
145.089417	301.177032
146.069595	229.857346
146.096024	2823.988281
146.958649	294.016968
147.07811	845.648926
147.11528	106.87886
160.086166	676.582886
168.080414	183.838837
172.95546	56279.78125
172.971313	466.832306
173.337021	27.243212
173.790161	37.800407
173.85228	50.699268
173.875061	30.288029
174.292419	15.46364
174.952835	15759.097656
174.962463	64.985939
180.079559	114.979614
181.075699	55.785179
184.085556	487.469238
184.104156	34.092617
186.102661	271.595886
187.108368	37.223541
189.982712	1166.020508
191.979156	282.498688
197.093658	128.546799
198.102676	1418.548584
199.101044	68.834694
208.084671	216.807693
209.095062	875.145874
210.102951	5800.165527
212.119614	90.976379
213.980591	45.044495
220.085739	987.782471
221.094299	1624.675537
223.971375	11.78077
224.118408	13740.904297
224.143555	104.870926
225.141144	49.73579
225.948334	14.475469
226.145935	69.530235
227.01619	42.20063
227.140854	148.252472
236.118393	18762.849609
236.13884	112.840622
237.102585	62.109695
238.12085	64.99498
239.998795	324.325592
241.978485	63.519508
242.129898	341.497406
243.97757	105.181442
249.111511	61.016624
251.128967	96.909393
252.13913	184.624374
254.129059	159.50853
264.112823	635.349304
281.11615	172.738281
282.123535	644.270081
296.139679	1893.303833
297.138306	170.653961
300.017273	390.00177
302.016327	454.160217
311.154358	54.13533
409.099518	143.713531
410.102356	60.937973
425.094116	1261.497192
485.114563	5218.314941
485.158478	77.428772
485.198517	100.236374
487.111938	2365.932617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222742
PEPMASS=407.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elafibranor [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)
INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222742
SCANS=11259
45.032036	215.01088
105.069908	141.45874
320.084778	92.918106
407.274994	103.888039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222743
PEPMASS=405.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-708474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30)
INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222743
SCANS=11260
55.052898	2980.541504
55.058628	114.891853
56.047848	173.612106
67.052605	100.592484
77.037811	260.860535
79.053871	873.891235
81.068947	1337.236816
83.085213	2514.736084
91.053665	2553.598877
93.068275	237.083923
96.079544	889.809448
97.064178	99.515663
103.056618	90.260963
106.065422	1171.140625
107.086586	80.388725
108.081001	1953.575684
109.064522	124.260963
112.110672	117.878502
115.053261	110.191231
118.065041	9738.711914
118.073311	175.234253
119.084496	131.898956
121.064919	201.399597
130.065018	395.888092
131.073227	227.878494
132.080307	1126.231323
144.080215	1233.508911
145.075943	8993.670898
146.059494	4363.706055
146.097092	181.888062
147.091614	514.562805
148.076279	772.246338
156.080017	109.242172
157.087296	179.739044
159.093307	491.78537
159.104263	198.134857
160.075958	550.551147
161.070435	504.267822
168.08017	302.555725
172.076569	761.407959
172.088882	133.388718
172.112762	302.815857
173.071457	264.078217
175.086624	1035.690308
181.091171	148.076828
181.101028	303.014191
184.111465	739.548401
187.086945	1196.47522
194.095627	114.325256
196.075455	411.110626
197.105255	119.70063
198.127823	1816.577881
200.143524	11941.101562
200.160583	41.075996
205.090103	184.278931
210.091721	472.655945
210.127792	1965.651978
211.121262	183.942795
220.111893	600.915588
223.103165	72.815033
226.143646	615.05426
227.154388	33283.738281
227.171616	188.427139
228.13768	99.222549
228.276733	28.191231
228.347107	51.541542
237.137604	348.358246
238.122604	8444.052734
243.148727	1972.94043
254.165421	3880.189209
254.176208	76.038414
255.149033	16711.003906
272.177002	1007.101868
298.154968	612.501099
387.214355	227.87381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222744
PEPMASS=385.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elafibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)
INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222744
SCANS=11261
44.977242	260.0
46.972965	51.0
53.001358	86.0
54.353466	139.0
54.362732	97.0
69.032661	89.0
77.037636	122.0
79.052597	601.0
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87.026299	119.0
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102.053551	109.0
104.062515	204.0
105.032486	79.0
107.047661	327.0
115.055443	122.0
117.070503	457.954926
118.065186	322.0
118.078842	76.0
118.613632	26.0
119.083191	859.0
120.054832	61.0
120.385468	54.0
121.011826	135.0
121.065392	162.0
121.106873	35.0
122.064568	110.0
122.073242	770.0
123.025818	566.0
123.032333	252.0
129.069321	121.0
130.040985	45.0
131.047699	90.0
132.057083	630.0
133.090881	60.0
137.042572	98.0
144.078766	122.0
145.073456	236.0
145.079666	148.0
147.070908	114.0
147.079819	1925.585815
147.154724	14.0
147.166153	55.0
148.089767	127.0
148.638824	11.0
148.684784	38.0
151.021103	3735.378662
151.076736	121.0
151.733795	20.0
151.853775	35.0
152.661911	12.0
153.011414	75.0
153.018265	198.0
158.098404	146.0
159.08934	114.0
159.117081	78.0
160.054123	352.0
161.048599	127.0
162.02272	46.0
165.069656	125.0
171.090454	115.0
172.075897	51.0
173.345291	28.0
173.783951	58.0
175.075455	2727.104736
176.256531	11.0
177.035812	400.0
178.452728	45.0
180.080338	123.0
181.101868	70.0
184.113495	129.0
187.085495	64.0
197.078018	122.0
200.139771	208.0
205.088684	92.0
206.108856	96.0
210.123734	68.0
210.964661	26.0
219.080261	78.0
222.108078	73.0
224.120941	88.0
227.151947	237.65657
228.577377	15.0
234.102661	100.0
238.091766	11.0
238.116013	72.0
251.107773	132.0
252.111038	468.0
253.29422	12.0
255.08461	92.0
255.152344	68.0
257.100342	110.0
266.079712	93.0
281.097198	150.0
298.101318	101.0
299.109161	3078.317871
299.13266	39.0
300.097748	102.0
335.637695	11.0
348.276855	11.0
472.442322	91.0
478.785797	169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222745
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARBUTAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(CCCCNCC(O)c2cc(O)c(O)cc2)cc1
INCHI=InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2
INCHIAUX=IIRWWTKISYTTBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222745
SCANS=11262
77.039024	442.800385
79.054535	356.809052
91.053444	127.60302
107.049088	5089.127441
134.058456	118.038116
137.061096	265.106415
152.069061	292.557373
300.163086	619.000671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222746
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEVOBUNOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
INCHI=InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3
INCHIAUX=IXHBTMCLRNMKHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222746
SCANS=11263
38.013119	90.424767
39.023006	290.774994
41.038689	602.135193
43.017944	200.223862
43.054798	63.649548
53.038033	97.758087
55.017506	53.81015
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57.074886	93.00425
57.166813	11.217311
57.742325	11.019953
58.06488	95.505585
58.079262	11.24893
65.037727	82.187683
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72.043739	22.106977
74.060059	3633.954346
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91.054062	6535.750488
91.064392	209.931625
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107.04879	3106.864746
107.054619	48.882305
107.060875	71.326363
115.054199	2304.587891
115.059662	42.201721
115.070312	62.187099
117.031158	178.147781
117.069763	3526.659912
119.049217	925.235107
119.086044	680.24939
121.064575	212.422455
127.051666	84.542717
128.061432	820.005249
128.066727	23.58799
131.049133	663.462219
131.085861	294.523102
132.056686	1533.66394
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134.058044	184.387207
135.079987	152.023285
141.07048	234.072266
143.085388	363.05603
144.056335	272.302307
145.065094	5449.235352
145.077423	117.626595
145.100906	445.399048
147.080551	3594.495117
147.097	81.243851
152.062866	107.633125
153.070282	180.939453
155.060593	70.17997
155.085007	913.740784
157.066132	111.930511
159.080429	749.772034
160.05162	510.246765
161.095932	1088.807129
163.075226	857.867065
163.084824	32.826115
165.07077	189.161377
171.079315	402.30481
173.060318	123.79689
173.095581	1322.495483
175.075378	3039.774902
175.083511	64.530319
183.081055	656.409607
189.090576	6040.297363
190.103363	107.068451
190.14563	28.003323
201.091125	8691.78125
201.108398	45.819813
201.379913	16.401073
202.09256	180.067459
218.117538	156.864899
219.102448	399.935699
236.128128	5767.599121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222747
PEPMASS=480.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nicardipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
INCHIAUX=ZBBHBTPTTSWHBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222747
SCANS=11264
44.049717	111.18576
58.065056	313.091583
65.039352	190.628845
67.017761	1009.042236
74.059547	185.296234
90.840439	34.022346
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103.056114	32.807762
105.069344	1050.224121
111.043633	173.282837
133.090256	53.604126
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198.091919	36.50367
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208.074539	80.955612
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210.091568	500.780701
217.060455	46.113029
226.08638	542.013672
236.07225	12.235222
237.066254	54.435471
237.078247	59.472492
240.102417	24.060762
253.073547	51.409695
254.082291	287.131012
255.076447	226.286758
257.105316	26.607912
267.087341	300.856079
267.090851	87.718475
267.110596	25.174999
269.104645	1501.713501
269.320129	24.569912
270.07843	22.423674
270.097412	30.589037
270.101746	106.625389
283.07132	454.90976
284.092255	29.830746
285.096863	52.580963
287.105469	19.200031
288.103058	35.244415
297.086548	34.225441
298.095215	663.936279
299.087952	36.135399
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313.08313	53.123924
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315.064697	19.408512
315.079102	66.374069
315.097717	20913.226562
315.116302	119.033691
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316.085175	79.527046
316.12265	25.335691
316.254425	15.010077
316.285431	16.781025
316.370728	11.530226
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316.395874	11.482646
316.720642	33.540592
316.970306	13.497155
316.996887	23.041857
317.111389	49.946339
317.283417	20.013031
359.123627	5849.953125
359.14447	49.753674
480.211182	96.53598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222748
PEPMASS=390.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150008-26-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(=NO)CC1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C19H20FN3O5/c1-28-18-15-12(17(24)13(19(25)26)9-23(15)11-2-3-11)8-14(20)16(18)22-6-4-10(21-27)5-7-22/h8-9,11,27H,2-7H2,1H3,(H,25,26)
INCHIAUX=PEQPFISMWLZTJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222748
SCANS=11265
96.045143	38.003101
98.05986	100.797234
190.054703	43.918869
219.016296	32.618469
245.03717	33.148064
247.053482	55.58918
259.048492	19.812653
273.060822	42.312618
273.068726	464.89093
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297.054291	25.743061
298.063446	38.041622
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312.115204	40.470627
314.09494	122.287529
314.103638	30.239462
324.117676	20.775515
329.118225	268.474274
330.089111	77.588997
331.098053	121.138123
357.113007	11.306166
372.135376	1944.126221
372.150818	18.288666
373.165009	25.631313
373.647339	17.492929
390.143982	84.940147
390.148163	15.025696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222749
PEPMASS=524.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTE-607 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
INCHI=InChI=1S/C25H31Cl2N3O5/c1-3-34-25(33)20(15-17-7-5-4-6-8-17)28-24(32)18-16-19(26)23(21(27)22(18)31)35-14-13-30-11-9-29(2)10-12-30/h4-8,16,20,31H,3,9-15H2,1-2H3,(H,28,32)
INCHIAUX=IPSSXIMJJXSJQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222749
SCANS=11266
42.034164	112.583122
56.049301	226.977936
58.06498	1386.39563
70.065025	5226.890137
70.071663	64.089485
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100.098755	427.132385
100.114479	20.342451
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120.081001	459.564453
125.109543	66.537216
126.91613	29.978371
127.052986	47.498657
127.079407	70.486786
127.122925	24419.089844
127.136757	148.01268
127.911919	24.563196
128.057617	17.015408
128.081284	28.062172
128.093765	44.869305
128.118698	59.416107
128.256317	13.460875
194.118973	173.361633
331.05835	149.761963
331.065002	152.210587
333.056824	88.324059
490.149414	27.981527
524.171448	1383.819702
524.179749	18.146765
526.162659	35.365402
526.168213	513.578064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222750
PEPMASS=497.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zoticasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SC1CCOC1=O
INCHI=InChI=1S/C25H30F2O6S/c1-12-8-14-15-10-17(26)16-9-13(28)4-6-22(16,2)24(15,27)19(29)11-23(14,3)25(12,32)21(31)34-18-5-7-33-20(18)30/h4,6,9,12,14-15,17-19,29,32H,5,7-8,10-11H2,1-3H3
INCHIAUX=OJRPWVDDBGJONP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222750
SCANS=11267
43.016701	56.21962
57.032837	174.612808
69.033676	208.324997
73.009834	249.666077
77.037865	127.884949
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85.065094	76.315041
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99.059395	54.600121
105.068771	260.413116
107.049332	96.272552
107.085564	542.30365
109.063454	258.519623
109.101097	150.790054
111.060417	117.087746
111.08017	275.441986
119.015556	1089.612793
119.085037	205.271362
121.064415	3483.242432
121.103867	128.440216
123.080742	220.151321
125.060509	181.255325
128.064651	74.860191
133.063904	142.642365
135.044342	19.740076
135.079483	359.657532
139.053711	181.387909
141.072189	132.612976
145.064392	780.127747
147.079391	200.466522
151.091293	253.975342
155.086182	122.07486
159.080307	295.37912
161.097519	165.0065
169.064529	198.789291
169.102966	281.091675
171.079926	394.212067
173.095123	147.861847
177.091248	132.060913
179.084061	237.723572
183.081909	210.672256
185.098282	155.831009
187.07724	109.766228
189.069824	274.796448
195.081268	197.360306
197.095352	155.171051
201.090469	285.725372
205.064117	219.429199
205.101639	80.833374
209.095856	133.210205
211.113876	137.567352
213.131073	116.828949
220.089294	39.086773
221.094971	585.155884
223.111969	238.199921
233.134552	45.482834
235.113083	318.691559
237.128006	633.074646
239.086884	26.525644
239.104416	233.50267
239.110489	17.807869
242.160416	37.683094
243.118286	76.473549
249.128647	17.182875
251.143753	227.483719
253.122009	845.898804
260.116547	61.388596
265.160248	674.15033
267.137268	104.142067
275.14502	654.207825
275.167267	11.681909
283.165588	106.551819
293.153381	1273.445801
295.139465	91.682579
295.14502	55.180939
303.134827	118.145058
311.166229	520.469971
313.160187	484.561066
315.156036	83.172066
333.16864	173.577118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222751
PEPMASS=626.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL297776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C(=O)NC(Cc1cn(C=O)c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
INCHI=InChI=1S/C35H39N5O6/c1-23(42)32(36-24(2)43)34(45)37-29(19-27-21-40(22-41)31-17-11-10-16-28(27)31)33(44)38-30(18-25-12-6-4-7-13-25)35(46)39(3)20-26-14-8-5-9-15-26/h4-17,21-23,29-30,32,42H,18-20H2,1-3H3,(H,36,43)(H,37,45)(H,38,44)
INCHIAUX=WMFBGXXJQTWHFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222751
SCANS=11268
56.04945	78.623718
74.06134	158.690018
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120.080551	5404.081055
120.09272	91.807419
122.085236	40.93372
122.096291	1348.146362
126.054329	584.974609
130.065109	165.310883
132.081161	85.705345
142.067215	79.150291
144.065598	234.687988
147.091339	112.788589
158.060364	73.972946
159.091721	2207.810303
169.075958	156.688843
175.088043	97.746094
187.086136	4861.611816
198.058289	46.995136
215.081177	40.677914
269.164459	47.956974
277.133728	50.765469
334.155792	169.618652
340.127869	816.227905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222752
PEPMASS=277.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etidocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)
INCHIAUX=VTUSIVBDOCDNHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222752
SCANS=11269
37.007828	122.476532
38.014713	133.60878
39.023323	714.892883
41.038788	2275.615234
42.034473	106.329765
43.054321	1348.984619
44.04969	651.955872
58.065067	10063.453125
58.071213	246.705734
70.066528	109.095474
72.080872	526.582825
77.038429	180.584656
79.054863	183.626114
84.080711	376.883362
86.087379	58.752754
86.096443	43743.550781
86.108139	480.598267
86.366135	60.952477
86.503143	17.888329
86.556786	13.008424
86.721619	15.411775
86.803551	15.843361
87.004616	23.090845
87.093353	174.232895
87.870941	15.138525
98.093323	133.062271
100.112068	4104.841309
100.128799	58.631134
103.053886	148.324875
105.070129	677.271301
107.073135	111.807549
114.127693	176.393936
120.080528	293.895996
120.086952	63.187675
122.098183	115.234352
123.079933	51.672737
128.129959	155.116745
128.143478	71537.164062
128.157166	636.478027
128.472107	41.832684
128.478119	46.983372
128.962646	13.174709
128.99675	13.080221
129.280319	12.712483
129.486771	13.542447
130.127594	11.529869
148.075821	40.660149
150.091049	136.114792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222753
PEPMASS=501.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-1775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222753
SCANS=11270
42.033943	1793.986694
44.049873	158.779526
54.034149	57.112995
56.049721	513.476929
58.065166	1738.307861
58.075348	43.03521
69.056862	50.511578
70.065102	6079.555664
70.074097	160.479858
71.072845	2569.078369
78.035271	89.625778
82.064606	80.787277
83.060394	118.593658
84.080544	48.583973
85.075272	283.892273
91.05584	321.376221
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99.091759	247.001694
104.049599	101.483528
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116.048492	67.131828
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120.080856	155.056122
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446.231079	223.646988
452.220551	160.129486
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461.230896	303.09903
481.250244	43.847286
483.180664	46.764339
483.230865	94.544968
483.24176	125.976067
483.261688	27715.726562
483.285675	183.329514
484.319305	45.423946
485.263916	148.248077
501.273254	1934.523682
502.269135	44.116352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222754
PEPMASS=470.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CN(C(=O)C3CCCN(CCNC(=O)c4ccc(F)cc4)C3)CCc2c1
INCHI=InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)
INCHIAUX=MWLKUSHZNSYRKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222754
SCANS=11271
22.367453	19.089155
55.055561	106.928719
56.049351	256.649506
67.05439	69.002808
75.02198	48.268818
82.065605	73.847427
84.080681	2879.037354
84.088921	64.181129
91.052856	19.936205
94.065575	108.529655
95.029297	556.075684
98.09668	28.307972
108.081055	56.618603
109.088013	39.370163
110.060089	110.283676
110.096626	364.682678
112.075859	541.40448
112.110596	61.217949
113.039528	36.66824
117.070877	38.328362
121.064377	26.167568
122.971924	35.188358
123.009781	40.921616
123.023827	11872.49707
123.036957	198.58963
131.072739	24.05159
137.107712	1315.528687
138.090897	3109.759033
138.101044	50.834419
138.112915	18.678759
146.073547	41.919537
147.066528	42.32399
152.084274	55.70303
153.102554	55.670864
156.101746	117.412514
162.09111	187.070099
165.085114	12.293295
165.092178	537.293457
166.048492	10.263887
166.066025	16064.691406
166.080536	38.044796
166.08493	36.211018
167.030838	21.649046
167.082657	37.006516
177.090439	286.051239
179.092545	32.680374
179.108047	84.475204
192.100189	128.384705
194.117538	2555.012451
206.11734	479.610901
206.130112	30.14139
220.097504	69.154327
248.111664	41.31398
249.138229	221.607651
259.125153	298.899261
275.118744	365.069427
276.159973	110.559578
277.129486	12.227213
277.134888	527.609131
303.168396	46.510113
305.171509	52.919159
305.18631	5516.258789
306.196503	14.132969
306.206146	46.802155
331.200928	258.235046
331.215179	79.908463
470.245056	3784.098145
470.270844	12.113465
470.29245	12.828686
470.298096	12.115614
471.246216	89.538773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222755
PEPMASS=373.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-4455242 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNCc1ccc(-c2ccccc2S(=O)(=O)N2CCCC2)cc1
INCHI=InChI=1S/C21H28N2O2S/c1-17(2)15-22-16-18-9-11-19(12-10-18)20-7-3-4-8-21(20)26(24,25)23-13-5-6-14-23/h3-4,7-12,17,22H,5-6,13-16H2,1-2H3
INCHIAUX=OWVIKBRKPCTDEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222755
SCANS=11272
39.023643	143.653214
41.038822	469.740173
43.0173	42.190296
44.979736	166.017929
53.038342	122.198204
55.01836	156.484467
55.054134	55.916763
58.994862	144.013184
62.989998	228.04451
67.054222	428.69104
68.050171	96.409088
69.033691	1051.816284
69.040924	55.587742
69.044678	30.725889
70.065079	5188.63623
71.126801	11.672554
72.080803	304.2742
77.038872	368.549713
79.054276	987.038208
84.042915	95.473953
91.054184	259.925995
95.048897	1849.734497
97.011971	146.501633
97.028107	1694.469116
97.037216	86.565895
105.034203	41.501446
109.010452	1365.543701
121.011078	477.987946
125.002274	133.332703
125.008247	114.3479
128.061646	407.135529
134.018173	371.72052
135.026428	507.313965
137.005707	4295.626465
137.018082	30.880198
139.054352	78.942863
141.070053	1364.23645
143.086456	185.78096
146.018921	45.073681
147.026138	1341.474121
149.005569	126.211143
151.052994	32.250717
152.062073	3030.355225
152.070358	77.132011
153.000885	1116.389648
153.012222	88.650162
153.070709	63.818718
154.078262	383.531433
154.995239	92.348038
159.028	70.365417
160.033905	174.701889
161.002548	83.587242
161.006973	52.487541
163.021332	174.508499
165.069687	4350.066406
165.084244	70.813377
166.070358	334.244751
166.094559	72.50351
169.065384	388.998444
171.026718	509.746979
172.033691	621.773926
175.056763	1011.274597
177.053284	30.361197
180.058594	34.455875
181.064346	4071.245117
182.025116	39.48888
182.040863	47.903931
182.064636	77.102356
182.07254	16828.638672
182.081467	86.319748
182.087799	107.803146
182.099533	28.802488
183.027176	302.885254
183.043121	10.80246
183.060898	18.155413
184.033798	3364.191895
184.046524	77.265198
184.411011	11.539357
185.041626	5186.827148
185.053101	182.589417
185.064331	43.271347
186.026535	52.46809
187.034851	110.125954
189.038376	14.269795
198.067474	235.957718
201.036163	166.453506
203.052582	721.631775
204.092957	56.169315
211.029449	44.190205
212.029175	53.605778
213.036407	4414.140625
214.048141	399.024261
219.114716	62.146389
231.033035	62.582821
231.047333	23558.890625
231.064728	178.292862
232.098068	43.888519
232.529999	20.298313
232.977661	18.271229
233.043045	354.592987
234.126526	115.251892
236.143707	93.579018
237.148209	92.686501
265.091705	33.929802
282.094269	38.982536
300.105835	1025.380371
302.09549	98.429665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222756
PEPMASS=544.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=908115-27-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F
INCHI=InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
INCHIAUX=AVDSOVJPJZVBTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222756
SCANS=11273
430.174408	111.864067
469.181854	53.910572
469.186279	336.031067
470.173523	50.599033
544.216736	56.430481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222757
PEPMASS=522.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=908115-27-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)c2c(C1)n(-c1cc(NC3CCC(OC(=O)CN)CC3)c(C(N)=O)cc1)nc2C(F)(F)F
INCHI=InChI=1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)
INCHIAUX=AVDSOVJPJZVBTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222757
SCANS=11274
53.038517	103.0
56.057682	102.0
76.038521	129.0
77.397667	37.0
79.054962	663.0
81.053101	32.0
81.069885	1701.0
81.077919	261.0
83.049393	332.0
107.050377	50.0
180.085999	70.0
210.116425	87.0
304.126495	141.0
324.133636	27.0
330.090302	44.0
330.104584	56.0
345.139038	98.0
347.131836	543.0
348.125885	161.0
348.649323	56.0
350.113434	1178.278442
351.726532	99.0
352.348328	58.0
352.501648	38.0
357.170166	106.0
367.138458	602.810974
369.018097	41.0
376.742615	63.0
388.128113	81.0
411.745361	45.0
412.163605	782.307495
414.187012	37.0
427.197906	84.0
427.256348	55.0
430.173279	6146.171387
430.199432	86.0
431.189758	348.0
431.353394	70.0
432.218262	20.0
432.309692	50.0
433.410889	11.0
433.819702	59.0
434.156708	50.0
435.073517	16.0
436.063446	26.0
447.202393	639.412964
460.03772	13.0
571.815979	32.0
658.243164	40.0
727.697632	82.0
747.257324	74.0
762.528748	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222758
PEPMASS=491.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222758
SCANS=11275
171.055511	241.035522
173.070374	156.253189
187.084351	516.159241
264.125366	44.995911
336.157288	854.922241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222759
PEPMASS=469.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCCc1cnccc1
INCHI=InChI=1S/C24H28N4O4S/c1-2-7-21-11-12-22(27-33(31,32)18-20-8-4-3-5-9-20)24(30)28(21)17-23(29)26-15-13-19-10-6-14-25-16-19/h3-6,8-12,14,16,27H,2,7,13,15,17-18H2,1H3,(H,26,29)
INCHIAUX=ARTQOGLPSWNVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222759
SCANS=11276
39.022602	59.806107
65.038345	506.308777
78.034035	152.367966
79.041901	82.550407
79.056534	59.274612
80.049538	87.043785
81.043839	50.278492
82.050255	65.268158
91.046463	39.534702
91.05397	54273.234375
91.06031	123.680176
91.065834	777.932068
91.271347	16.426767
91.331192	48.048862
91.337395	36.149334
91.600655	14.715878
91.612717	16.704548
91.62574	16.276718
91.679871	11.894729
91.738007	13.7614
91.870956	15.199221
91.909927	26.277679
91.926819	14.80359
91.995476	27.808922
92.049828	108.287918
92.125038	22.890945
92.153412	10.147388
92.354317	13.564635
105.045441	89.448952
105.057404	173.837967
106.06517	2850.527344
106.076279	90.737427
107.048149	14.375791
107.066132	72.615013
108.08152	119.809425
111.05439	32.189762
116.049194	144.635468
118.06498	397.546509
120.081276	31.486935
121.075249	1798.463013
121.087769	10.357782
122.059387	57.883492
123.055328	915.831543
123.091507	925.114929
124.075195	48.784489
131.084869	45.477608
133.075836	1438.484985
135.054367	42.583485
135.091583	774.595703
136.063126	2510.936035
136.076523	67.955704
137.083618	939.555908
146.059082	101.33036
147.09079	128.25087
149.070679	687.291931
150.08342	26.532434
151.086487	14441.21875
151.104462	108.981323
152.219864	13.004649
153.103577	131.653091
161.069504	52.90556
163.048874	207.246582
163.086639	1294.86084
164.058655	74.275452
164.093903	3253.724854
165.092972	78.729393
165.116135	44.098339
166.064972	71.926865
166.108139	101.921623
168.082092	101.489609
169.07634	54.598522
177.066772	183.311722
181.042404	125.818413
183.105713	181.775314
185.106567	53.619499
191.080978	373.919312
192.088623	1424.89502
193.100815	179.265091
196.111938	1062.772095
197.110657	104.694481
199.052216	171.490738
208.112427	51.952557
211.12326	726.574341
212.092621	37.156918
212.116943	38.12685
213.102051	680.49292
223.125214	102.497269
225.138367	846.82666
226.147263	46.832489
227.117218	102.016747
227.152725	16.019558
227.16011	48.470619
238.11731	32.876064
238.124573	32.08519
239.052841	97.368988
239.118317	74.559059
241.128601	107.920883
241.136124	156.023865
242.141327	3831.171631
242.150482	25.573116
243.153976	115.446922
253.131836	127.460815
254.139542	664.555908
255.137436	26.011038
255.149292	3413.062988
255.167999	81.808014
256.161957	39.964897
271.144562	381.838745
282.970032	32.800983
283.144409	5852.992676
284.157959	102.812576
284.172516	15.362449
289.09436	34.298203
289.100067	103.099091
290.103394	28.550175
314.162079	37.683842
314.173218	797.259033
347.095795	149.060028
347.106323	4410.549316
348.414734	22.895161
349.099884	130.210327
363.22522	19.071968
405.228058	2209.697754
452.183655	25.431593
469.191254	968.693359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222760
PEPMASS=402.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222760
SCANS=11277
42.034069	94.507622
44.049549	104.140175
56.049488	155.85022
61.016033	13.739344
69.056854	213.757095
107.084702	108.514984
115.054092	67.186226
117.069595	41.316067
122.026703	183.410553
133.065994	233.342392
135.081665	246.455887
148.042969	294.162415
161.060181	144.904022
161.096954	252.398514
162.067871	343.252777
164.104309	41.083305
206.116821	44.673714
284.095764	697.103882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222761
PEPMASS=418.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222761
SCANS=11278
38.963531	182.0
61.01088	58.0
82.94606	93.0
122.025818	58.0
291.57785	11.0
398.882812	85.0
1132.328491	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222762
PEPMASS=380.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethane sulfonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C=O)ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1
INCHI=InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
INCHIAUX=CQVKMVQRSNNAGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222762
SCANS=11279
42.034378	147.560608
54.034847	69.649765
56.047504	164.081329
56.050331	355.791809
58.065422	106.869873
68.049454	265.221436
70.065186	1431.769165
70.070389	102.1343
78.983383	143.623535
86.060249	47.196285
91.054649	236.840256
105.069687	130.525375
115.055672	75.695374
117.067879	127.978973
119.047821	147.630722
122.026367	182.374207
123.01046	96.576973
133.065536	71.451904
135.044189	65.232643
135.080704	300.920807
148.043121	520.66272
162.066574	227.968643
166.05304	527.76709
206.116821	215.094559
244.031982	250.45137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222763
PEPMASS=446.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=glipizide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
INCHI=InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
INCHIAUX=ZJJXGWJIGJFDTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222763
SCANS=11280
66.033531	312.867432
77.03875	1126.824341
83.085396	751.870178
91.054024	395.208069
93.044365	6609.040527
100.111336	2049.366211
103.053841	10743.782227
104.067848	36.360313
107.048676	1148.892456
111.055206	1981.168335
119.049271	928.235046
119.073112	295.983978
120.056503	1711.866455
121.039215	2472.158691
131.060654	3313.595215
139.020584	763.55719
148.020706	335.093109
150.007462	169.038162
150.066223	2401.975342
166.03157	400.90683
167.016129	5975.752441
211.08551	114.914505
222.100861	559.135803
240.112427	1068.252441
256.108459	1376.790649
286.065674	3858.365967
288.060028	342.539642
304.07486	1693.438965
321.10379	1501.885132
322.087341	115.731293
347.081451	279.53891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222765
PEPMASS=294.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delmetacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1
INCHI=InChI=1S/C18H15NO3/c1-12-15(11-17(20)21)14-9-5-6-10-16(14)19(12)18(22)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,20,21)
INCHIAUX=AZCOEIZFVQEQCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222765
SCANS=11282
51.022938	88.160492
77.038445	5754.656738
77.047531	142.662384
95.049194	279.05368
105.033424	6523.134766
105.042923	208.010925
144.081223	136.06218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222766
PEPMASS=485.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1121226 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222766
SCANS=11283
69.049232	95.353043
81.044319	527.347168
91.054138	273.063141
93.070992	62.184776
106.040413	195.347931
108.055901	336.408752
109.064026	708.822021
110.979729	39.007915
115.054398	2852.95752
117.069679	4110.977051
118.063019	274.886017
123.041344	42.446289
130.065475	230.725128
130.07959	79.146706
131.072632	1071.08252
132.056671	201.328369
133.064285	329.826813
134.071121	1654.639893
144.08078	121.838127
144.96106	707.88501
145.066101	119.410965
145.087753	194.462296
146.07222	265.246399
146.096252	3413.179199
147.078583	996.427185
155.049362	111.227783
156.081161	147.581253
157.087723	365.381012
160.087906	692.733643
162.972443	140.805023
168.079636	312.27417
171.089798	67.623154
172.91803	85.052155
172.942474	262.278687
172.955475	65661.859375
172.970184	697.750427
173.108078	92.035095
173.338425	20.476591
173.541168	19.791891
173.568314	51.58868
173.854584	47.940968
173.892639	14.442128
173.996887	15.867168
174.619675	21.976898
174.668503	32.88063
174.952118	18827.269531
174.963806	269.165161
174.988586	69.539001
175.619293	16.86828
181.074936	150.235413
182.071869	239.171692
183.091125	126.664268
184.087051	380.235229
186.103638	416.802734
189.981567	1273.61377
191.978607	632.268066
195.078293	35.757263
197.094666	108.935204
198.102158	1502.673706
208.08638	398.520569
209.093475	1033.396729
210.102844	6072.992188
211.046005	22.788578
220.087814	1069.301392
221.094849	1441.667358
222.092468	127.443291
223.109482	161.524765
224.104691	45.349014
224.118073	15805.97168
224.131866	81.389557
224.141159	73.459801
225.140945	90.451134
225.407562	27.252821
228.110748	60.744061
236.118179	19684.679688
236.139023	48.39106
237.057846	15.879488
237.258926	42.28133
238.134537	246.114639
239.999161	771.343384
240.141678	43.525829
241.978424	207.119431
241.994507	123.533028
242.004761	96.779396
242.129303	242.386963
250.118179	77.284515
252.135529	55.201839
264.112518	1025.484985
281.118286	184.773361
282.12381	620.709473
296.13855	2521.197266
300.012054	174.173889
300.019592	415.484039
302.009705	220.927689
311.15387	131.922913
382.085388	68.783997
407.078705	172.920349
411.09552	90.827271
425.09079	1524.158936
454.092529	52.705273
468.088226	71.192062
485.113861	5018.478516
486.138702	107.385796
487.156616	67.517372
490.029663	22.700075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222767
PEPMASS=507.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1121226 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H22Cl2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=RQMXYLRVIGJNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222767
SCANS=11284
507.093781	765.803284
507.282684	22.229507
509.09845	229.721313
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222768
PEPMASS=385.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elafibranor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
INCHI=InChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)
INCHIAUX=AFLFKFHDSCQHOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222768
SCANS=11285
44.979473	1197.654297
55.017605	192.626938
77.03817	335.688202
79.054008	1853.316772
91.053848	2212.129395
93.07653	91.387047
104.061913	210.455322
105.033585	181.896652
107.049248	631.859802
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119.085793	2873.008301
121.065285	200.056046
122.072701	1397.714233
123.026138	1895.84729
125.020775	34.882675
127.052414	87.166374
129.069336	692.229614
131.049011	457.877289
132.056564	1927.920898
132.067825	108.775833
137.043106	99.327507
141.039383	151.954437
145.064728	158.238815
147.080078	6454.876465
149.039139	105.670746
151.021347	12011.150391
151.03067	360.217041
151.076752	262.024597
153.016922	194.833618
157.063232	76.218925
160.052567	107.3853
162.014709	261.975525
174.069031	186.183853
175.062653	81.719795
175.074905	10322.670898
176.389801	20.334497
177.036606	2724.285645
206.108322	88.994759
208.088287	60.830132
209.09317	158.796799
222.105362	40.497379
223.110138	82.054291
234.103287	331.577118
237.088348	88.3853
251.107925	170.260422
252.11412	2060.015137
253.105804	440.768799
271.117035	134.168121
281.097351	583.472778
283.078491	170.225906
298.103668	1068.15918
299.110626	12092.536133
299.128387	70.821396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222770
PEPMASS=427.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-708474 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30)
INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222770
SCANS=11287
69.033958	137.0
91.053841	80.0
96.082085	70.0
105.068985	80.0
126.530701	104.0
200.14183	221.0
225.660965	75.0
227.153641	241.0
249.134445	84.0
249.146835	120.0
254.167252	82.0
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278.312103	85.0
294.160828	86.0
320.137634	252.0
320.15329	12.0
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425.359283	86.0
427.210876	69.0
428.213165	197.0
429.320312	77.0
1133.174194	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222771
PEPMASS=405.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-708474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H28N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h6-9,12-15,17,22H,3-5,10-11H2,1-2H3,(H2,25,27,30)
INCHIAUX=MYNLMIGJXBPKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222771
SCANS=11288
39.023319	154.957489
41.038456	95.078072
53.038513	121.342941
55.054417	5013.144531
56.049297	474.993744
67.053879	177.315506
69.069046	162.970108
77.038574	564.322021
79.054329	2009.122803
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91.054031	8078.322754
91.064285	97.076057
93.07016	1220.127197
93.082199	79.023285
95.086189	189.18959
96.080544	1682.901489
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103.053604	343.532867
105.068016	176.179443
106.065269	2298.114014
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107.072296	214.584442
107.085075	294.756744
108.080261	2765.528076
109.064369	175.409393
110.09642	274.008514
115.055542	156.089233
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117.06942	134.987991
118.004135	125.598869
118.065002	24332.480469
118.078186	206.711563
120.080711	2119.281982
121.065475	378.276367
122.098335	70.998863
126.452118	92.514236
128.049377	179.496307
129.068939	209.239059
130.06546	1390.271484
131.060349	861.471313
132.069412	171.816116
132.080643	4190.979004
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134.095093	122.194946
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168.080673	761.274902
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182.095856	568.914307
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195.06662	71.341995
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196.075272	1550.176025
196.111511	128.355637
197.106094	68.775185
197.120544	177.357452
198.1073	74.181435
198.127533	4211.271973
198.136536	134.823715
199.122269	327.685547
199.140671	132.921448
200.127457	91.864204
200.143265	26167.388672
200.156815	92.277748
205.08699	132.257309
208.112762	242.363083
210.090256	1302.161865
210.12793	3709.437256
210.139923	147.144684
211.123749	1169.803345
214.124039	85.459679
215.15451	125.175209
216.077209	77.441734
218.0979	136.469131
220.111786	1304.878784
222.094299	76.558136
223.099594	143.188339
225.13887	484.881775
226.145996	1458.778564
227.110825	117.727432
227.138214	135.788864
227.154572	70673.140625
227.17305	1008.901123
227.601257	64.290428
228.138214	352.164429
237.1147	128.702438
237.136429	552.463623
238.123062	16072.991211
243.138107	75.315514
243.149597	4022.248047
254.165558	7207.14502
255.112991	66.675667
255.149475	34146.195312
272.1763	2384.299805
298.157074	1474.487549
387.219208	298.3862
388.218506	175.316437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222772
PEPMASS=277.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
INCHI=InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
INCHIAUX=WZHCOOQXZCIUNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222772
SCANS=11289
82.941765	92.0
120.055969	122.0
135.105453	108.0
159.104645	121.0
217.078217	67.0
277.177246	182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222773
PEPMASS=280.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neuromuscular Disorder-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CC(CSC)CC2Cc3c(cn[nH]3)CC21
INCHI=InChI=1S/C15H25N3S/c1-3-4-18-9-11(10-19-2)5-12-6-14-13(7-15(12)18)8-16-17-14/h8,11-12,15H,3-7,9-10H2,1-2H3,(H,16,17)
INCHIAUX=ASXNINCAPWBRJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222773
SCANS=11290
39.020821	1320.322876
41.036453	1979.241821
42.032047	432.192352
43.052071	2777.700928
44.04752	3653.0625
44.977566	972.10907
53.036835	405.915833
54.032734	711.682739
55.052578	2582.436279
56.047829	2106.111328
58.063259	606.491089
61.009258	24431.691406
63.024727	123.234161
65.036621	3179.479004
66.032951	642.768188
67.052704	1914.853516
68.047516	1675.088257
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72.079712	20820.933594
72.090431	213.532211
72.530457	63.127758
77.037575	5416.702637
79.053017	5069.062988
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80.048607	6827.001465
81.043907	11199.829102
81.069313	272.404999
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86.096222	343.213898
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91.053444	3991.780762
92.048737	10436.90625
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98.095589	4029.255127
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103.043594	136.680969
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105.04467	1428.879639
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106.074318	70.297684
107.059906	8726.5625
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112.111359	2893.12915
116.049896	1689.539062
117.044334	138.57402
117.056694	1862.694946
117.069771	726.397644
118.05233	2466.05249
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119.072449	588.108398
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121.088005	149.106949
124.111969	164.213165
128.062408	1260.31311
130.064758	2465.661621
131.059967	32712.65625
132.081284	2226.830078
132.144562	21.19146
133.063095	298.106934
133.075668	11858.615234
133.085098	211.092575
134.058014	43.659428
134.070526	810.198364
134.096054	634.263367
135.090271	540.138
141.057205	435.895111
144.067261	629.406616
144.079117	1077.588867
144.087936	234.628113
145.07576	5096.552246
146.095932	2154.092285
147.09082	2826.096436
150.169373	70.425804
156.07988	1667.315674
158.083542	2174.014648
161.107056	15540.350586
162.117081	245.552002
162.1259	52.872242
172.098663	355.745697
173.096176	157.510132
173.107437	25124.402344
175.110275	252.128479
188.118088	456.27829
190.133362	2977.437012
198.131348	187.000717
204.148956	828.215149
209.110962	2479.839844
209.129013	63.659786
215.148941	175.638611
221.109329	1067.896484
230.165344	644.100891
232.180939	14369.491211
232.195511	80.574379
235.117218	77.233986
236.121063	371.894684
238.137161	2095.916016
278.167053	783.937988
278.173981	514.033142
280.18457	66895.875
280.204834	479.969513
282.060333	11.148932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222774
PEPMASS=325.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL168972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
INCHI=InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21)
INCHIAUX=RUTYAHFAKWVMNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222774
SCANS=11291
39.020309	263.243408
41.036541	282.021149
42.031601	3202.428223
43.051788	348.416046
44.047424	4527.916992
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54.032135	267.390503
55.052563	207.773727
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58.063583	434.436249
65.037476	320.752899
67.040291	253.961975
68.047813	1153.113037
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80.048714	1125.862427
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84.079674	5336.194336
86.058319	253.724274
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112.075333	860.676697
114.090843	47657.105469
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127.052879	364.895752
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153.056534	209.690399
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154.064377	2102.578369
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167.073242	3188.220459
167.085876	335.523285
168.06929	470.972992
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178.065002	521.129517
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182.097244	1061.654175
183.091217	778.3797
183.101532	204.868301
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194.083237	1110.195312
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208.098373	288.811798
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222.102524	2437.551514
238.134628	377616.5625
238.152283	22446.427734
238.581589	534.8703
238.591049	1004.841797
240.137451	307.084778
240.150116	270.008972
325.202606	6136.728027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222775
PEPMASS=484.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDP-4815 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
INCHI=InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
INCHIAUX=FXPLUZROHGTSCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222775
SCANS=11292
42.018841	143.288162
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43.026665	777.835693
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52.012108	39.105808
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343.031281	76.970894
484.12085	1752.736938
484.144073	68.026932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222776
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL133010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2
INCHI=InChI=1S/C15H11BrO4/c16-13-12(18)6-5-10-14(19)11(7-20-15(10)13)8-1-3-9(17)4-2-8/h1-6,11,17-18H,7H2
INCHIAUX=ZPWCRYNPUYNALX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222776
SCANS=11293
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214.932556	92.402039
228.075241	153.667862
240.947388	292.413727
242.948013	108.905838
306.994354	112.193008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222777
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GP-3269 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)
INCHIAUX=MULTXXBUCOCYME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222777
SCANS=11294
45.03233	155.252594
73.027428	222.663132
77.037811	51.953819
92.048897	40.635426
110.038254	131.561417
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194.070587	933.629211
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285.11026	61.724785
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305.053864	92.637695
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305.119507	45077.90625
305.140472	391.199829
305.149323	11.466513
305.300415	11.978935
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306.035797	18.409821
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306.492065	24.339169
306.533478	25.879372
306.741089	39.882114
307.389099	16.750193
307.434448	23.175213
361.14621	52.93708
421.15863	10.792203
421.167938	193.528137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222778
PEPMASS=316.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AA-193 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1Cc2c3onc(-c4ccccc4)c3cc(Cl)c2O1
INCHI=InChI=1S/C16H10ClNO4/c17-11-6-9-13(8-4-2-1-3-5-8)18-22-14(9)10-7-12(16(19)20)21-15(10)11/h1-6,12H,7H2,(H,19,20)
INCHIAUX=RVKIPRIYUGLRFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222778
SCANS=11295
51.021767	188.177582
53.000805	126.037247
65.03727	200.208633
74.014267	67.999893
75.021591	564.41748
77.037605	2827.385254
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111.004494	54.245701
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129.011536	107.58876
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134.034821	262.277863
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139.005051	123.839905
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142.986816	56.526237
157.005981	277.710449
159.032364	77.589874
166.989441	1470.17041
194.986877	63.357155
216.02861	55.857964
224.071548	57.268559
234.053085	70.390953
237.076752	96.956123
242.037201	82.083153
259.039215	401.783325
270.020264	31.894522
270.031677	981.714722
270.04007	12.520362
272.031738	69.851906
272.045807	269.008087
272.054352	85.83651
288.041748	906.286743
288.051056	54.547779
298.027954	450.799438
316.024567	203.651352
316.036591	2517.258789
317.030975	173.270752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222779
PEPMASS=319.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenofibric acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MQOBSOSZFYZQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222779
SCANS=11296
37.004559	48.671074
51.020687	78.911186
59.047642	142.66713
65.037193	3726.482422
65.043518	93.385216
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75.02195	764.91217
86.997932	63.846664
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121.039917	1943.425537
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139.839493	22.388807
139.965744	16.098112
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140.050491	34.685146
140.125351	24.60615
140.446777	25.324303
140.992004	2536.675049
141.947723	27.336842
233.036346	14735.229492
233.049866	41.205395
234.057755	29.975559
234.457916	18.358347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222780
PEPMASS=389.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118384-10-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1
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INCHIAUX=FQCUYGFIIAZMLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222780
SCANS=11297
44.976658	89.424301
53.035908	170.000519
65.037659	42.438084
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80.011986	410.970947
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122.018257	4212.400879
122.060005	871.589539
128.04895	110.038177
128.061508	792.500916
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133.051682	3454.748779
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146.326263	27.715401
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149.005203	1549.366577
150.005203	147.14624
150.012833	5574.596191
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162.036804	624.435242
163.020889	2837.161621
167.074661	150.060822
173.07106	163.74675
183.054932	1364.507935
185.047653	288.524017
189.026459	83.325783
190.031799	8842.817383
190.047806	104.431549
191.115601	11.594931
201.066284	3884.559326
218.026062	226.652054
227.043777	76.905342
244.110489	153.213669
255.108246	83.153107
261.03299	43461.746094
261.052979	320.1073
263.514862	20.1367
272.106842	3968.544678
273.115051	37332.328125
273.136108	132.569473
273.319061	23.119591
274.326599	13.231273
284.108551	362.822144
285.116058	158.577362
286.117493	267.232422
318.09494	4048.979248
329.129578	556.335327
388.995331	40.546673
389.062439	52.0401
389.095947	46351.414062
389.118896	626.379395
389.367126	55.194763
389.679169	18.594051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222781
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222781
SCANS=11298
21.373013	125.0
25.427975	132.0
39.019711	110.0
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201.042587	1359.0
299.52063	145.0
314.124268	175.0
1227.215088	119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222782
PEPMASS=432.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1227163-84-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=NC(c2cccc(-c3cncnc3)c2)(c2cc(C(F)F)ncc2)c2c1c(F)ccc2
INCHI=InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)
INCHIAUX=MRXBCEQZNKUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222782
SCANS=11299
92.028885	36.7561
96.034927	40.607624
102.03344	62.529778
103.053551	51.054142
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284.09671	48.853054
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303.103882	582.644043
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304.135803	35.201065
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311.111511	52.987553
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370.115692	38.550945
391.124268	59.314487
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415.11499	432.785553
431.997131	20.190769
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432.142883	47240.933594
432.161407	68.712479
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433.033051	32.060566
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434.330444	21.076445
434.35733	15.360296
434.819214	12.058107
434.832764	12.178971
434.968994	27.213293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222783
PEPMASS=510.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Colforsin daropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C
INCHI=InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3
INCHIAUX=RSOZZQTUMVBTMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222783
SCANS=11300
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245.152435	386.572845
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315.196167	866.993958
333.209564	131.28804
375.214447	196.73082
396.237701	373.665619
414.248169	832.329407
492.296722	158.672424
510.30545	2660.04541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222784
PEPMASS=397.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KDU731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1
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INCHIAUX=YTIYJNWWLQSAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222784
SCANS=11301
44.010891	977.785461
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78.033516	262.115601
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154.06813	254.554749
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167.077271	18.537922
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191.060349	892.745239
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192.068329	2234.336182
193.049988	56.174942
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206.083984	118.932343
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209.074677	76.539322
217.064987	18.806772
219.051712	64.702965
220.062714	1197.761841
221.070969	241.498917
236.081741	10420.286133
236.097183	79.38604
246.06543	150.979553
247.099319	58.082806
262.087311	363.658081
264.063782	49.685211
264.076813	18563.513672
264.096558	67.702911
264.923004	35.318478
265.630951	16.530323
266.071625	64.763321
277.108002	1231.272705
277.125732	48.987961
295.10614	142.405533
297.118774	57.376827
307.099365	79.485771
309.103668	79.931374
310.111328	49.555546
324.112793	72.326065
324.124756	2246.575684
324.144226	39.021168
325.09787	27.787216
325.108795	85.250214
325.120514	42.064571
326.122162	46.47559
351.112762	16.675352
352.118988	2092.321045
353.141663	25.711712
379.895844	41.659428
380.066528	29.590454
380.095917	26.538034
380.11377	21014.09375
380.13681	35.873974
380.145599	20.065197
380.222168	17.744411
381.130829	182.913071
381.184418	23.304052
381.198425	16.512964
381.425385	17.867407
381.9422	17.131174
398.123169	255.483887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222785
PEPMASS=416.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1
INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)
INCHIAUX=HDXDQPRPFRKGKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222785
SCANS=11302
53.28289	11.0
77.014381	66.0
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103.051331	100.0
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107.046623	111.0
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109.050629	417.510193
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118.93959	100.0
119.034874	2203.151855
119.047523	12.0
119.078377	12.0
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123.082581	79.0
131.003632	11.0
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136.061615	12963.15332
136.074448	117.0
136.200897	46.0
136.608109	33.0
136.749496	45.0
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137.047195	99.0
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145.063675	66.0
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225.071213	28.0
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234.06839	11.0
241.062408	132.0
242.73999	12.0
251.429825	62.0
251.865845	12.0
252.010437	46.0
252.057556	4406.966309
252.075378	114.0
253.01123	120.0
253.101807	513.0
255.021286	41.0
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255.427765	40.0
263.084991	93.0
264.078186	200.0
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280.12381	219.0
280.758789	52.0
281.096558	6645.09375
281.114197	59.0
281.148407	87.0
281.989136	65.0
282.055054	42.0
282.400726	41.0
282.738647	25.0
283.671661	46.0
284.253906	11.0
294.117035	52.0
296.127136	29.0
296.135254	96.0
322.105865	113.0
369.101898	113.0
387.111511	356.0
388.161469	98.0
398.141113	244.909088
416.153778	1234.181396
416.715302	13.0
417.023132	43.0
417.166046	68.0
417.189941	102.0
418.22995	31.0
437.546326	11.0
496.080811	69.0
529.660217	11.0
1013.513672	11.0
1031.553467	11.0
1148.599609	11.0
1252.04895	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222786
PEPMASS=541.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222786
SCANS=11303
80.046234	207.216141
114.043236	21.032146
199.096573	617.788879
199.105972	24.002398
350.174011	24.811651
366.156769	36.050655
366.165802	19.713694
367.19754	41.83408
509.241608	27.387495
541.26709	457.139862
542.262756	26.946405
542.277466	36.123055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222787
PEPMASS=519.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222787
SCANS=11304
58.063675	1053.137939
60.079441	124.295296
72.079979	1804.758789
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106.06443	15279.108398
106.078506	80.99955
106.548325	17.949696
107.048515	910.027161
107.083084	38.093319
107.189461	18.336199
115.053642	75.366295
117.05825	75.310898
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120.080284	86.977783
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123.079681	102.8517
125.058861	59.869694
127.054085	172.12735
129.069	449.724762
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131.048218	239.383392
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132.080246	807.572205
132.090866	49.150517
133.064026	151.194901
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135.044373	185.644562
136.051239	771.539246
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148.111755	14818.132812
148.119949	166.488632
148.125641	141.45285
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325.143219	231.860275
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341.159088	106.175873
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432.241272	131.535522
433.401367	14.93593
460.215424	389.758972
519.285217	1315.726685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222788
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8913338 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2
INCHI=InChI=1S/C28H26N4O2/c1-5-25-31-26-17(2)14-18(3)29-27(26)32(25)16-19-10-12-23-20(15-19)11-13-24(30-23)21-8-6-7-9-22(21)28(33)34-4/h6-15H,5,16H2,1-4H3
INCHIAUX=IZEWUSNTPBIRCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222788
SCANS=11305
188.119507	41.62579
216.078842	119.305565
217.087814	917.326294
245.069458	146.521576
245.083374	46824.769531
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246.80365	13.571011
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246.8974	11.314271
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276.084991	121.131393
276.101807	27560.208984
276.122009	123.626373
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276.595276	17.916454
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419.166412	27.355476
419.187683	1562.541748
451.20993	208.043472
452.21759	27.254391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222789
PEPMASS=483.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apremilast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1
INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)
INCHIAUX=IMOZEMNVLZVGJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222789
SCANS=11306
135.044083	435.424988
145.040222	59.15517
150.062714	59.67728
150.068207	767.075317
178.099014	1713.64978
178.111053	123.151909
185.030746	40.355778
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227.043518	976.907043
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279.066589	782.26239
297.076569	47.241074
339.135956	104.471931
483.118622	1086.094727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222790
PEPMASS=636.795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOCETAMIC ACID [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222790
SCANS=11307
423.845673	53.223949
449.873718	28.786516
467.877747	83.286392
550.758606	78.951912
636.795471	2329.36792
636.83197	20.603188
637.793762	25.730776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222791
PEPMASS=614.814
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOCETAMIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222791
SCANS=11308
37.004841	198.68515
38.012299	155.361069
39.020569	1299.755249
41.036213	2632.032471
41.04253	88.748276
69.032318	16403.271484
69.04361	106.862602
87.042725	80.38224
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134.046738	17.413475
174.078949	714.229919
188.094254	135.446075
201.067017	130.840652
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274.967896	236.165085
288.983612	113.956337
300.946533	811.99292
300.970337	63.332333
300.982727	9948.549805
301.00177	80.505608
302.072113	33.266502
302.494171	28.210958
303.146698	28.585657
314.999847	28.821724
318.954285	106.108284
342.941071	26.862238
342.975281	132.577789
342.993774	44159.582031
343.013336	133.885208
343.984253	164.47847
344.013214	194.527267
344.024628	18.358559
344.037018	22.127262
344.580505	44.898693
344.993408	100.827667
345.07724	15.825896
361.004333	1082.064819
372.870453	441.150452
400.899323	71.35334
401.872314	150.875549
414.877045	78.797691
426.881226	195.956039
427.886902	13511.853516
427.908234	73.68882
427.927032	19.575218
445.898743	2861.440186
445.930786	12.534964
468.891846	379.695953
469.89978	2327.980469
472.890656	72.574425
487.913422	154.630539
498.747009	30.059256
498.765656	2773.342529
510.767487	434.721802
526.798767	191.178604
528.780334	116.373802
540.774536	341.06366
554.791687	3922.633301
554.817566	10.660302
568.804871	563.858704
572.804993	691.219055
596.802429	6514.422852
596.849304	44.466148
596.862549	41.755215
597.845825	38.019604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222792
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82239-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1
INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)
INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222792
SCANS=11309
29.670467	44.252769
43.015438	22.131378
59.767761	46.467476
65.037315	2043.260254
78.033981	135.631332
90.981316	84.930244
91.043282	24.236517
91.053505	64688.066406
91.059723	80.249062
91.064926	936.223083
91.330589	93.208138
91.336594	65.134033
91.476242	12.950148
91.581017	20.426052
91.791161	30.178152
91.926765	13.350492
92.048737	591.028198
92.177734	23.497507
92.228195	20.755892
93.065292	94.781105
93.180214	34.774349
94.07383	66.424095
105.070068	44.468933
108.045212	84.793945
109.064476	3288.38916
109.077721	115.978378
110.05938	211.114487
118.978989	23.866129
119.017059	61.933655
119.026306	13.420476
119.035667	96.666962
119.049042	132359.375
119.061089	7714.803223
119.069687	42.416054
119.141808	40.246883
119.277847	47.739525
119.285851	39.241043
119.296921	19.701679
119.366211	281.671448
119.373268	157.372711
119.627808	22.569437
119.666435	11.164181
119.75106	14.194122
119.786201	20.357155
119.797432	19.020187
119.818275	23.680403
119.848984	36.762688
119.859695	25.085823
119.87323	21.785763
119.89325	41.505722
119.940903	44.960907
119.964851	11.212408
120.035271	57.531017
120.043892	1135.963989
120.107063	16.388388
120.195015	14.962387
120.282059	27.901186
120.299286	21.075287
120.708694	20.871733
120.741478	34.622295
120.898582	13.263789
120.941544	21.413162
121.034515	25.784157
127.498428	13.5155
134.059906	230.983612
148.039474	378.971466
148.04776	31.988924
195.106125	40.086937
197.082764	252.393127
212.10701	4318.405762
240.102142	102.09317
254.116837	78.280235
299.102997	582.801208
300.10675	88.952888
349.156158	86.188438
350.157623	44.803257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222793
PEPMASS=376.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE4 inhibitor intermediate 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1
INCHI=InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3
INCHIAUX=YTFBNFMILWHYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222793
SCANS=11310
38.217339	96.0
41.038948	124.0
42.64114	95.0
43.0158	692.0
43.606594	15.0
45.031811	146.0
57.055267	115.0
57.068588	793.0
57.078999	15.0
57.580868	21.0
59.011543	91.0
65.036369	96.0
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69.06797	100.0
75.020554	97.0
76.038246	352.0
79.053902	86.0
82.064941	102.0
85.063576	537.0
91.053467	1656.0
91.671631	47.0
93.070045	194.0
94.065414	258.0
95.08947	101.0
102.052483	164.0
103.052841	339.0
105.033043	103.0
105.07132	144.0
107.044998	163.0
109.026833	98.0
109.046516	119.0
112.07357	108.0
115.008965	86.0
115.053024	297.0
117.03228	87.0
117.069572	211.0
118.064987	395.0
119.048424	831.0
119.104088	30.0
119.251541	49.0
120.079674	190.0
120.22084	38.0
121.063797	712.0
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128.068497	192.0
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131.084518	842.22229
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132.046555	79.0
132.051956	121.0
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136.048798	116.0
137.05986	3130.0
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144.055283	25.0
145.063675	456.0
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147.043396	126.0
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149.047195	185.0
149.059799	959.691589
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151.075882	1538.0
157.064865	518.0
157.072372	136.0
159.031097	92.0
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160.037308	160.0
161.059753	110.0
161.311005	38.0
162.247925	27.0
163.061172	96.0
168.076996	82.0
171.0811	197.0
172.885788	28.0
174.055038	186.0
175.083801	80.0
177.043152	657.0
177.090836	140.0
178.141602	23.0
179.704636	37.0
186.070038	30.0
188.082062	269.347382
189.091202	570.0
191.105927	923.219482
192.065155	1802.0
192.609436	27.0
192.858002	63.0
193.602493	56.0
197.057495	74.0
200.06958	165.0
201.091415	505.0
201.1017	117.0
203.106506	540.789062
204.065887	78.0
205.083511	44.0
205.112762	89.0
205.119507	80.0
215.1017	101.0
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216.101196	221.0
218.081757	176.0
225.090073	63.0
230.118027	92.0
231.107834	63.0
235.112411	114.0
236.462967	26.0
240.10199	80.0
241.120346	58.0
245.077576	106.0
247.095428	102.0
248.133438	131.0
258.108063	106.0
258.115631	107.0
260.11795	106.0
261.096649	66.0
276.123566	701.0
290.140991	216.0
290.888336	43.0
326.180542	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222794
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)
INCHIAUX=FJLGEFLZQAZZCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222794
SCANS=11311
197.074982	147.266953
224.08754	1604.211304
266.133545	875.802917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222795
PEPMASS=428.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222795
SCANS=11312
187.085159	760.651672
307.127716	480.954376
428.165863	284.398468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222796
PEPMASS=406.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222796
SCANS=11313
39.020611	385.880493
41.036263	490.936066
42.03125	2383.1604
53.036686	5043.464355
54.030846	86.238747
58.063335	825.978821
67.053032	2090.686035
68.024223	1037.622803
69.032524	223.501358
77.037735	1296.968872
79.052879	895.275391
80.048935	1604.689331
80.062386	195.970749
81.056816	2646.669678
81.06897	5271.492676
82.064209	10492.727539
82.074303	404.575378
83.04808	1412.683472
91.053558	18817.578125
91.064575	186.485367
92.048645	6208.314453
92.336403	43.848785
93.069351	1418.983276
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105.055855	170.960175
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106.064293	6427.578613
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107.064354	60.427094
107.072502	20423.810547
107.083855	127.448242
108.043785	958.593567
109.064407	3517.333984
110.059837	4167.76123
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116.049118	1665.810669
117.057205	9751.858398
118.064598	39785.148438
119.035835	2997.419189
119.048569	467.962646
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120.044373	91654.835938
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133.084381	104.275879
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134.072189	45.275879
135.054321	158.058273
135.067825	76340.195312
135.081451	1249.882446
136.061935	1198.288452
136.217072	27.424393
137.048721	89.700272
140.015991	142.121964
148.07576	2130.04248
149.070831	1542.205566
149.883133	83.997299
149.971466	78.663139
150.052841	236.449799
150.077347	2010.970947
150.092346	514669.1875
150.106277	30560.585938
150.402924	16.952297
150.447052	1069.373291
150.454727	1542.168701
150.942902	16.07696
150.991302	12.450946
151.203491	37.912468
151.340652	26.225473
151.388229	21.175068
151.458069	36.575607
151.667023	48.461521
151.740372	15.087534
152.185852	24.175068
165.102402	39757.824219
165.116974	430.066833
165.995651	18546.859375
167.117905	2449.587891
167.99295	676.294067
168.120773	147.397842
239.080444	589.713623
240.069702	9211.607422
242.065094	102.936317
253.115738	75.838211
256.110168	695.43988
257.111267	80.0
285.147003	122.286453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222797
PEPMASS=324.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Senicapoc [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222797
SCANS=11314
77.037735	1414.440918
79.053421	432.407257
95.0289	642.306458
104.048508	12860.65918
104.058342	272.161316
104.064888	94.021767
109.043694	548.161743
113.040268	147.023972
117.056526	622.079407
122.01825	38.819469
122.03949	24372.943359
122.052879	449.343262
123.023582	365.708038
123.035004	176.834885
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132.043518	495.659882
135.04718	1141.006836
180.078079	317.982697
183.060303	6954.141602
185.064987	196.090286
200.087158	48647.003906
200.10556	193.915192
201.073654	145.452469
201.081894	103.615891
201.986267	15.239919
218.077225	8977.472656
219.093231	44.530422
228.081924	5972.759277
246.071915	857.584595
259.091095	757.561279
279.09787	10910.109375
279.115326	145.281036
285.095337	352.721802
306.109253	1120.300659
307.09436	42.261887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222798
PEPMASS=280.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neuromuscular Disorder-Targeting Compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CC(CSC)CC2Cc3c(cn[nH]3)CC21
INCHI=InChI=1S/C15H25N3S/c1-3-4-18-9-11(10-19-2)5-12-6-14-13(7-15(12)18)8-16-17-14/h8,11-12,15H,3-7,9-10H2,1-2H3,(H,16,17)
INCHIAUX=ASXNINCAPWBRJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222798
SCANS=11315
24.51156	91.0
25.111032	118.0
28.368174	90.0
32.796124	96.0
34.989822	284.0
35.343922	99.0
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61.00787	7837.805664
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200.132538	95.0
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221.111786	294.0
232.180695	3861.550049
232.191437	154.0
236.123947	172.0
238.13797	1321.0
254.405365	101.0
278.168091	427.833344
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280.18399	18575.0
281.179291	1036.781006
282.177521	997.213867
282.198181	136.0
443.552887	90.0
1110.888916	128.0
1249.879028	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222799
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
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INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222799
SCANS=11316
55.050678	254.408783
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168.992355	5528.693848
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183.984848	115.220421
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184.032578	1591.192993
184.042313	76.121117
184.409927	139.440842
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184.715347	27.605852
184.785431	54.01899
185.260956	20.741594
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185.4245	20.089043
185.657166	42.108032
185.917831	29.891968
186.012344	4693.140625
186.037766	45.290478
186.339951	30.563511
187.003876	210.870163
201.043472	597.824097
314.126953	63.116753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222800
PEPMASS=325.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL168972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
INCHI=InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21)
INCHIAUX=RUTYAHFAKWVMNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222800
SCANS=11317
39.018707	89.52832
42.029495	1068.98938
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44.055187	75.450615
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51.019806	98.165321
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172.085815	49.635925
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179.060638	67.288216
180.079422	209.613419
181.079391	124.999985
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182.084549	89.543991
182.09697	196.818405
183.090927	243.619614
184.096466	54.359127
193.074997	237.513031
194.092651	92.816689
195.091125	932.128235
207.091171	103.758202
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209.107605	229.268402
210.09816	104.584877
210.105606	138.36911
211.121979	173.551956
212.120651	57.345108
222.103104	247.789261
223.110001	127.594719
237.609879	76.967461
238.09552	64.569115
238.10434	40.516167
238.134079	75078.429688
238.152496	1223.496704
238.581711	64.978401
238.5914	70.80658
238.854675	37.002743
239.108826	36.178185
239.125931	31.831808
239.240768	32.798855
240.133881	77.720421
240.138718	75.186737
240.146133	87.009132
325.201477	1168.080933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222801
PEPMASS=277.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXAGRELATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(C)c2c(cc1C)c(CO)n[nH]c2=O
INCHI=InChI=1S/C14H16N2O4/c1-4-20-14(19)11-7(2)5-9-10(6-17)15-16-13(18)12(9)8(11)3/h5,17H,4,6H2,1-3H3,(H,16,18)
INCHIAUX=DUQOOLBWGUKRAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222801
SCANS=11318
41.03355	34.941826
43.013714	346.524261
65.036926	142.404968
77.036453	298.670166
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231.112946	456.312714
249.086304	1275.35022
259.107605	2139.814697
277.11972	542.519592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222802
PEPMASS=334.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL133010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2
INCHI=InChI=1S/C15H11BrO4/c16-13-12(18)6-5-10-14(19)11(7-20-15(10)13)8-1-3-9(17)4-2-8/h1-6,11,17-18H,7H2
INCHIAUX=ZPWCRYNPUYNALX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222802
SCANS=11319
77.036278	727.012817
79.051735	60.325012
95.047661	1264.099365
105.032547	123.771378
107.048088	833.862183
121.028679	256.390778
123.043419	1085.726074
134.036148	891.533569
134.043549	96.271614
214.93663	52.254715
228.076462	182.590805
240.94931	389.562042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222803
PEPMASS=484.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDP-4815 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
INCHI=InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
INCHIAUX=FXPLUZROHGTSCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222803
SCANS=11320
41.033943	114.185997
42.016964	183.397812
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148.053299	32.060043
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169.029877	87.825043
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409.074188	32.677017
484.106995	15.706635
484.122833	1260.552246
486.112518	58.072033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222804
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GP-3269 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O
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INCHIAUX=MULTXXBUCOCYME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222804
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45.029583	102.140991
65.03669	79.669121
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73.026306	406.401001
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194.071655	3059.062012
209.082458	42.680653
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285.11438	120.387543
288.092957	41.578941
304.369812	12.39854
304.700897	22.564779
304.984985	22.462133
305.041504	38.257442
305.069305	74.869568
305.095154	164.922668
305.11969	75856.515625
305.140503	714.040588
305.627167	23.975718
305.638245	28.453888
305.932007	20.561832
305.982544	17.888866
306.074951	85.127777
306.092224	42.291584
306.102509	76.047447
306.138763	55.702694
306.290894	15.855838
306.313965	12.594486
306.384033	30.284838
306.446472	15.105113
306.572418	24.774714
306.794617	78.343933
306.932159	22.578951
307.051086	19.065367
307.191467	18.44245
307.260284	19.10183
307.619171	14.704082
307.993042	10.148189
308.620941	21.731529
309.340698	16.036697
361.142578	88.256531
421.170349	419.318726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222805
PEPMASS=319.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenofibric acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIAUX=MQOBSOSZFYZQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222805
SCANS=11322
65.035652	328.096497
75.02169	202.293549
93.031433	384.608765
110.998779	1612.574585
111.005714	153.755203
121.027367	2736.118408
129.009277	219.316727
138.994217	4150.385742
139.005402	924.258423
140.990417	242.76712
233.03688	1457.773315
235.030991	187.283585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222806
PEPMASS=389.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118384-10-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1
INCHI=InChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13/h1-10,19H,11-12H2,(H,24,25,26)
INCHIAUX=FQCUYGFIIAZMLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222806
SCANS=11323
88.028366	103.068489
89.036812	52.877609
90.045738	266.561401
104.046547	143.446472
106.040276	136.143646
110.009361	16.866907
115.041054	2712.548584
115.054176	210.731812
117.032791	108.52079
117.056465	417.773468
121.010429	431.083252
122.058052	115.665398
132.044052	401.439636
135.025421	384.78598
141.069443	9174.81543
141.077972	88.94828
142.077499	345.103333
142.091599	69.159325
145.051605	25623.441406
145.065765	174.733505
145.660126	16.897095
149.00441	90.85347
150.013412	797.559631
161.047134	369.094635
163.02121	389.05307
183.054794	144.207489
190.03157	2057.577637
201.065674	832.017639
218.023331	68.862579
244.109573	82.647728
260.965363	17.060852
261.032898	9632.354492
262.062164	71.980461
272.108398	986.514282
273.114929	7844.184082
273.156158	62.244862
318.083099	153.413391
318.097717	798.578857
389.095612	9783.09668
389.115906	150.86792
390.526459	23.749033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222807
PEPMASS=510.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Colforsin daropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C
INCHI=InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3
INCHIAUX=RSOZZQTUMVBTMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222807
SCANS=11324
41.034191	152.885925
43.013439	1467.099121
43.0513	145.519058
53.034866	116.394714
55.014706	106.227409
55.051224	443.670685
57.030743	105.186447
58.062222	17791.408203
58.07029	151.215454
67.052063	1622.084473
69.031593	218.899734
69.067688	931.386963
71.047493	547.091797
71.082916	114.768951
77.036179	159.587326
79.052345	864.830322
81.031441	131.197006
81.067917	4808.657227
81.078194	126.556892
83.011734	116.896851
83.047531	834.284363
83.08358	257.093262
85.027	233.459503
85.064117	183.224838
91.052086	429.921875
93.069031	694.51416
95.048096	3141.713379
95.059044	92.16835
95.084549	1112.023682
97.06366	763.760254
97.098213	97.338936
99.042313	253.425323
99.079552	1063.311035
100.075409	186.184204
101.021927	282.221191
101.059387	102.714325
105.068268	578.450317
107.084587	1440.641357
109.063789	628.598755
109.099953	705.678467
111.042557	207.758591
111.07946	268.312164
113.060165	184.328201
117.068703	167.508041
118.085434	47200.640625
118.098991	312.076538
121.064354	862.207397
121.100151	1833.99353
123.043495	109.864365
123.080193	555.666809
123.11615	190.400986
125.058968	717.497681
125.095367	201.527054
131.08461	509.046844
133.063492	201.884109
133.101059	3825.012207
135.080078	1876.581543
135.116272	627.979614
137.05928	310.288452
137.095779	1172.229736
137.131744	139.702957
139.074951	385.881042
139.111496	276.134735
143.084564	197.884476
144.09317	146.2686
145.063889	216.888474
145.101532	571.417664
147.079727	640.668518
147.116272	1172.044434
149.059219	685.710999
149.09613	365.674744
149.131729	363.59671
151.07515	1030.956055
151.110733	161.44252
153.053284	131.083115
153.091766	80.653
155.085281	138.220535
157.101822	326.790344
159.080978	407.540466
159.115601	1392.211914
160.096268	156.861969
161.095612	720.877014
161.132538	87.256927
163.075272	1196.750488
163.11145	281.737579
163.147415	281.012146
165.092041	157.327042
165.127213	298.263428
169.101593	129.110336
170.109039	140.577866
171.079544	118.865555
171.115662	257.856262
173.095016	349.78302
173.132751	1024.189575
175.112198	477.042633
175.148575	1344.110718
177.091049	429.435486
177.126877	1335.25061
181.087265	168.601562
181.120728	265.058624
183.112045	158.664627
183.137802	110.685753
185.097275	100.485207
185.13063	317.619537
187.111359	570.708557
191.072647	137.603973
191.106216	145.113281
191.144028	1539.615479
191.155838	105.427803
193.086624	112.47036
193.122513	98.318474
195.138901	105.620918
199.109833	192.315414
201.128052	1149.634033
203.143265	1382.891113
205.085007	122.345985
205.122986	299.566711
209.153229	324.96405
211.112473	87.13372
211.118713	80.33609
215.143906	100.644356
217.120941	270.829773
219.138397	3065.384766
221.155136	318.594299
227.104004	179.363205
227.144394	117.339577
229.121613	745.64093
237.125839	91.114136
237.14856	1894.829834
237.17186	88.181915
245.152832	129.217377
247.132751	1347.026367
254.166931	127.088173
255.139771	135.889252
255.17392	280.476349
259.168671	109.317329
263.165863	134.57077
265.142242	447.758362
269.192474	122.002457
273.182251	245.764587
279.159424	135.042343
289.141724	574.186951
297.183533	740.433594
315.196045	632.098999
333.206696	250.632111
396.23938	254.546875
414.248047	585.840454
492.298187	82.627357
510.305878	1736.014648
511.302063	101.92868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222808
PEPMASS=397.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KDU731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1
INCHI=InChI=1S/C22H16N6O2/c1-27(20-7-2-14(11-23)12-25-20)22(30)17-8-9-28-19(10-17)18(13-26-28)15-3-5-16(6-4-15)21(24)29/h2-10,12-13H,1H3,(H2,24,29)
INCHIAUX=YTIYJNWWLQSAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222808
SCANS=11325
44.009182	524.796631
78.032173	70.938782
103.028564	139.507843
105.044395	102.564507
106.051674	1313.736328
121.039627	94.804848
132.053909	267.206757
139.053879	235.161331
160.050339	168.301956
165.056458	170.113052
166.064651	2136.945557
166.075485	119.564308
182.077194	37.255474
184.075775	25.115072
191.061111	273.816681
192.068375	588.677612
192.09407	81.046112
220.062622	429.730621
236.082352	3009.876221
237.078018	81.984612
246.067719	67.437187
247.097122	45.377434
264.076843	5364.353516
264.085632	66.963066
264.095459	23.719343
277.108246	309.119873
295.094635	33.201828
297.115112	28.658125
324.125671	711.749756
352.119873	717.933472
380.114685	5178.788086
380.13623	138.090424
398.126038	68.699783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222809
PEPMASS=416.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1
INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)
INCHIAUX=HDXDQPRPFRKGKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222809
SCANS=11326
55.015507	38.549034
65.036018	132.636078
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120.030197	78.045265
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121.049416	14.580137
129.069382	54.117985
133.028534	29.535694
133.044128	37.418446
135.051971	82.975563
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136.045761	40.523186
136.061325	18217.654297
136.06987	56.833908
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137.046906	79.483963
137.057373	117.607864
145.065048	33.402336
146.05275	189.28801
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159.06012	140.348862
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279.105011	27.820812
280.099213	58.939232
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282.049133	10.939646
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282.461517	13.73008
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322.112091	31.652176
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398.141663	1196.106079
416.125916	15.564908
416.152222	3650.817139
416.177704	70.251038
417.177368	32.391884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222810
PEPMASS=541.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222810
SCANS=11327
80.046082	131.960892
114.043633	28.203274
156.076675	14.463425
199.093613	33.636856
199.097366	180.487442
541.260071	12.006018
541.272095	181.305191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222811
PEPMASS=519.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222811
SCANS=11328
43.050117	77.69928
58.062103	1595.712524
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60.078815	39.636055
72.07869	1895.283447
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103.052193	88.290329
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115.053764	257.96521
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118.043121	73.369537
118.064201	571.935669
119.049171	61.427948
120.081245	135.068848
121.063049	220.710129
122.035492	49.820919
124.05114	328.413269
127.053169	54.504353
128.06279	95.118637
129.068848	672.790833
130.06543	114.225479
131.04892	86.428932
131.084976	159.46965
132.056656	42.539318
132.080429	711.757629
133.062851	221.873199
134.059738	390.288574
134.071274	93.008492
135.044159	126.511795
135.07811	150.004715
136.051239	1026.507446
139.075211	364.783752
143.048279	256.760986
144.047501	44.584663
145.06456	505.293304
146.059799	738.441101
147.982605	41.031452
148.074448	135.174759
148.111679	15375.893555
148.120972	92.56926
148.127975	66.929749
150.067932	188.684067
151.065002	101.737335
151.074982	17510.666016
151.082764	94.587135
151.089371	152.056534
157.064041	101.562424
157.077118	49.870834
158.054306	57.013962
158.072296	3770.576416
159.043808	265.71347
160.088303	64.106926
161.044998	91.028419
161.083282	9787.768555
162.062378	86.362488
163.075821	138.893967
164.070847	398.131042
164.08316	347.451172
165.090729	3141.601562
165.106796	91.735039
174.067368	2721.282227
174.093124	63.550354
175.067947	109.644424
176.084427	171.576111
176.098221	64.07518
176.107056	1114.42749
177.079224	279.546265
177.090881	508.047699
179.094604	1934.472656
188.082382	301.874664
189.091003	12508.420898
189.109467	108.427185
190.086792	870.452698
191.107574	229.599045
192.091782	114.224182
192.102081	15872.199219
192.11676	72.869736
201.089035	72.224747
205.108673	64.467148
205.133789	2687.322021
227.106689	317.022858
240.113068	85.10627
241.1241	358.64035
246.104675	56.493633
250.094971	46.475285
252.113373	50.848473
253.117386	93.434067
253.12471	318.845184
255.134247	76.537201
264.114899	137.130463
265.13205	39.868847
267.137665	38.846035
277.123138	107.472656
279.103973	58.373291
279.136749	132.93364
280.108002	131.994614
281.118774	236.634766
281.141663	1616.938843
283.098602	66.946747
294.124847	80.107895
295.133118	682.857971
296.140533	1896.113892
297.112518	49.679787
298.118439	42.781815
299.131989	120.931946
299.167297	49.750011
300.133514	263.529968
301.181061	48.642979
305.116089	49.658627
311.127319	124.997849
312.13678	615.459106
314.151337	977.549438
315.14389	75.304565
322.145325	97.552414
324.130463	77.067436
325.137299	84.119835
325.147888	137.055313
326.151459	2459.963867
327.159393	8025.100098
327.171997	186.422501
329.175873	373.06781
341.162415	87.807404
342.172913	388.320587
343.177734	4839.64209
343.197937	43.514248
343.211548	73.949821
344.197479	58.012413
354.168243	69.332001
367.201782	3116.100098
384.176147	64.325455
386.233459	39.654179
415.191315	168.494354
432.187225	40.696838
432.21756	6621.722656
434.234802	567.867371
460.204529	56.413555
460.211517	413.749603
519.286194	1220.810303
520.286804	38.116203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222812
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8913338 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2
INCHI=InChI=1S/C28H26N4O2/c1-5-25-31-26-17(2)14-18(3)29-27(26)32(25)16-19-10-12-23-20(15-19)11-13-24(30-23)21-8-6-7-9-22(21)28(33)34-4/h6-15H,5,16H2,1-4H3
INCHIAUX=IZEWUSNTPBIRCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222812
SCANS=11329
92.048149	39.142471
216.084106	34.753937
217.087524	387.828766
244.074646	53.222126
244.96521	32.413948
245.072647	68.077065
245.083359	24188.875
245.100845	101.982414
245.107468	44.241863
245.136215	21.943888
246.000641	12.601948
246.063736	28.390047
246.100998	98.916191
276.102142	15286.882812
276.120941	132.475021
277.117493	96.901535
277.351349	15.807286
277.552795	10.075819
278.119934	33.285126
419.158478	31.008631
419.18158	495.957794
419.188019	400.424744
451.199127	69.214417
451.216431	77.065887
452.21402	56.716675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222815
PEPMASS=614.813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOCETAMIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222815
SCANS=11332
39.0191	192.907822
41.033836	351.957794
69.031403	1968.639893
174.080688	108.359535
274.96582	47.223518
300.947052	123.552513
300.983887	1797.319702
342.983429	287.773376
342.993347	6193.035156
343.998779	42.417847
426.880005	60.372147
427.887695	1592.811279
427.912506	91.320099
445.899231	308.086334
498.766083	433.099457
510.768494	78.530624
554.791077	94.801506
572.801514	168.790024
596.805054	882.362061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222817
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82239-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1
INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)
INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222817
SCANS=11334
65.036308	1650.470459
91.052979	44270.1875
91.064667	419.502167
91.688095	23.387388
92.049072	512.519043
92.56852	34.355862
109.063599	3481.278809
119.004868	77.707191
119.048332	81868.515625
119.060333	5363.626953
119.148087	46.219242
119.365295	77.330315
119.372162	21.602102
120.043999	1063.359985
120.181419	52.570576
120.247894	40.130638
134.05925	245.301865
148.036774	159.995468
197.083374	284.680206
211.100739	99.078094
212.106491	3887.559326
212.122452	33.225224
240.102524	137.382858
299.101318	372.274689
300.107574	92.585609
349.158325	203.587067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222818
PEPMASS=376.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE4 inhibitor intermediate 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1
INCHI=InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3
INCHIAUX=YTFBNFMILWHYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222818
SCANS=11335
79.053169	203.07164
108.058563	79.100296
119.047951	1086.997925
149.060776	562.351624
151.075302	3308.626221
203.106003	641.019104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222821
PEPMASS=406.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222821
SCANS=11338
39.01873	223.426941
41.034035	470.341003
42.02985	1170.633667
51.019691	86.557579
53.035236	1763.775879
54.030697	102.869987
55.014763	507.41629
55.050827	71.853539
56.046379	325.030975
57.066978	608.604065
58.062107	700.382385
65.035614	604.648682
67.03994	76.796951
67.052025	1291.56543
68.023331	262.32901
68.047523	149.32634
69.031052	105.812904
69.066422	57.876499
77.036789	831.574768
78.031113	579.889404
79.017029	92.415115
79.052391	609.417786
80.047874	1062.954224
81.032005	526.989136
81.068535	2934.716553
81.073776	55.222683
82.058319	84.182297
82.06356	4448.106934
82.993538	110.291328
83.047516	331.205414
91.052719	7640.00293
92.048233	3163.056396
93.032074	80.224403
93.06765	721.078308
94.063614	5821.016602
95.048363	373.537506
95.072891	61.43129
97.051003	94.284813
105.054367	69.541702
105.069031	149.655411
106.064377	2175.216309
107.037941	135.462891
107.072021	7018.222656
107.080093	112.948784
108.043022	365.893341
108.069206	121.639961
108.07962	416.955292
109.051872	129.300629
109.063644	1547.287231
109.086716	68.810448
110.004349	348.016418
110.058731	1899.200684
116.04911	868.571472
117.056419	3737.246094
118.042122	49.936264
118.064438	13104.727539
118.075661	200.04776
119.035294	713.990356
119.049095	302.47937
120.043587	28915.759766
120.056351	595.107849
120.07991	445.53006
121.075333	36.754471
121.086914	123.905373
121.097382	53.137783
121.940559	84.193558
122.045883	220.458832
122.059654	113842.492188
122.072487	3429.408936
122.0961	4817.250977
122.37999	235.969803
122.387192	233.033203
122.842278	49.730755
123.036232	57.690113
123.071831	43.121784
123.138557	37.044529
124.075668	365.588562
132.081482	171.983673
133.074081	275.399139
134.059402	3620.375244
135.054459	190.263611
135.067169	21470.539062
135.081665	158.850128
135.087891	82.000443
135.095413	43.634037
136.063705	424.77713
137.077866	146.032883
138.054199	183.595581
140.071289	117.409073
147.054077	196.004333
148.074707	966.806396
149.069336	511.131042
149.934448	71.333672
150.034775	39.817444
150.060867	42.450222
150.069244	62.005367
150.078751	570.394592
150.091476	115035.671875
150.106064	1437.755981
150.137909	38.348919
150.217148	48.962769
150.445892	94.178932
150.453827	69.099289
150.681213	42.16254
150.874496	37.813656
150.941116	54.612785
152.068619	56.829163
165.102112	11743.742188
165.995239	4377.972656
166.003403	223.653717
166.016342	183.247742
166.11554	58.971798
167.117111	557.661072
167.990173	180.754288
193.09581	69.725479
239.082855	99.911324
240.068497	2718.556641
252.11853	96.518028
256.105499	280.677734
257.113037	78.104446
270.127563	103.746033
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222822
PEPMASS=428.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222822
SCANS=11339
79.038696	82.819572
81.06778	195.841965
122.060356	295.77655
123.08007	156.189331
150.091751	342.005157
187.083649	187.355988
292.105957	314.464722
428.160431	412.178558
429.319855	52.499577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222823
PEPMASS=314.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ticalopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
INCHI=InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)
INCHIAUX=OMLDMGPCWMBPAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222823
SCANS=11340
77.039207	92.29583
80.04985	596.399536
82.064949	3359.840576
85.066505	521.623596
90.034035	11668.149414
92.049797	1562.777588
92.086609	30.709993
93.057396	5258.20752
113.002472	7894.261719
120.045525	805.181274
128.026459	2816.066895
138.994263	83.603302
140.997742	21529.851562
154.00563	3421.954834
156.020294	1077.721436
168.992432	4841.592285
184.016251	73979.320312
184.032089	682.949463
184.046844	18.910782
186.012894	3456.780273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222824
PEPMASS=325.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL168972 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CCCc1cc(NCCN3CCOCC3)nnc1-2
INCHI=InChI=1S/C19H24N4O/c1-2-7-17-15(4-1)5-3-6-16-14-18(21-22-19(16)17)20-8-9-23-10-12-24-13-11-23/h1-2,4,7,14H,3,5-6,8-13H2,(H,20,21)
INCHIAUX=RUTYAHFAKWVMNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222824
SCANS=11341
41.038902	143.056412
42.034233	768.338806
44.050266	1212.866089
45.034145	326.14325
53.038948	98.016144
55.05719	86.340775
67.054794	92.468758
70.065407	4137.710449
71.060356	634.817078
80.050041	385.286957
81.045792	161.602203
81.056595	61.945362
82.053879	98.680367
82.065735	103.90432
84.080261	1044.412964
86.095947	283.455322
91.054825	394.016541
91.059471	109.871376
93.056038	83.197861
94.066475	305.680542
95.060791	194.966049
97.074844	151.807709
100.076874	119.53978
103.051338	180.92041
104.050858	152.026535
107.060509	326.85437
108.069267	440.954132
109.076561	977.346375
114.091125	10696.269531
115.054115	474.528534
116.050163	543.483154
117.073929	81.051903
121.076225	938.070862
122.071762	89.330101
129.070007	469.987183
130.065567	1203.074585
140.047394	134.134338
141.068939	404.466156
153.06665	47.353237
154.06459	326.369385
155.060364	113.113937
155.071747	258.412506
156.080338	76.030235
168.070526	119.900742
168.081467	1855.936157
169.073425	138.368835
180.062302	110.395409
181.080444	95.782257
181.087311	93.427567
182.068604	31.96258
182.09404	80.777496
183.102142	101.731003
195.091827	753.19873
197.106979	68.040878
222.101913	214.044678
223.100174	105.664497
223.109879	238.946457
238.047165	85.211006
238.058472	67.679916
238.110001	122.17897
238.134888	82039.414062
238.153549	1108.150635
238.344498	21.935419
238.9823	42.697464
239.049011	55.412445
239.553543	29.726103
239.614029	30.891842
239.864807	19.162796
325.203461	1255.570068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222825
PEPMASS=334.992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL133010 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(OCC1c1ccc(O)cc1)c(Br)c(O)cc2
INCHI=InChI=1S/C15H11BrO4/c16-13-12(18)6-5-10-14(19)11(7-20-15(10)13)8-1-3-9(17)4-2-8/h1-6,11,17-18H,7H2
INCHIAUX=ZPWCRYNPUYNALX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222825
SCANS=11342
77.038437	770.433838
80.948174	67.27858
91.054924	103.898987
93.035316	94.49118
95.049301	1422.389648
103.052986	79.849434
107.049652	1040.830688
108.021561	63.274822
121.028778	322.634796
121.040276	83.053162
121.064125	65.568314
123.044365	971.354492
123.053406	77.328186
134.035858	824.588318
212.957977	39.028126
214.936172	97.46434
216.93338	108.545319
228.079041	222.324005
240.949554	388.667816
334.986481	62.613827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222826
PEPMASS=484.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TDP-4815 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCC2(CON=C(N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
INCHI=InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
INCHIAUX=FXPLUZROHGTSCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222826
SCANS=11343
41.090229	24.0
58.040703	1358.0
58.045811	244.0
60.054504	105.0
70.065178	122.0
70.075699	26.0
76.050087	426.0
78.044662	83.0
81.033058	217.0
95.059837	94.0
100.076569	91.0
107.049057	39.0
109.03418	96.0
142.097214	763.0
163.643646	49.0
218.973022	60.0
218.980728	168.0
220.966995	104.0
484.290466	90.0
1056.505371	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222827
PEPMASS=421.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GP-3269 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C23H21FN4O3/c1-13-19(29)20(30)23(31-13)28-11-17(14-5-3-2-4-6-14)18-21(25-12-26-22(18)28)27-16-9-7-15(24)8-10-16/h2-13,19-20,23,29-30H,1H3,(H,25,26,27)
INCHIAUX=MULTXXBUCOCYME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222827
SCANS=11344
45.033829	238.232803
59.049767	45.691399
65.041115	43.353035
71.050407	62.181843
73.028847	424.50589
73.032677	89.746918
77.037827	141.120087
91.054916	37.778191
92.050011	142.455872
104.047165	32.44928
110.040382	420.778259
111.05159	62.816257
112.055641	1057.907349
115.054466	628.108459
117.055443	65.489655
119.071678	52.370163
130.064392	107.819534
137.0513	562.290039
140.04982	1211.764404
142.064774	688.768677
155.058762	36.142933
157.076004	339.50943
158.081894	140.74614
167.060104	943.641357
167.075577	29.786375
169.07579	2728.961182
182.072525	75.239799
183.07135	78.053368
184.088745	113.231003
185.071121	36.97583
194.071121	2119.86499
209.080948	75.337257
210.088745	27.084276
285.113403	52.932854
304.943726	35.316227
304.989471	34.327339
305.033569	16.164429
305.068512	29.832422
305.092072	32.060371
305.098083	60.824951
305.107117	18.820141
305.119812	68023.054688
305.140747	659.763977
305.266205	11.477762
305.302246	12.764897
305.727112	29.439388
305.878235	25.635511
306.022858	32.821796
306.040741	29.528868
306.053284	25.154654
306.061859	33.662598
306.108337	83.773727
306.138245	46.692097
306.156311	12.113038
306.269012	19.659525
306.343079	22.572527
306.353516	10.05631
306.381287	18.322676
306.402039	10.256762
306.432281	13.66651
306.443726	29.68189
306.52832	17.537844
306.550507	21.637978
306.659271	17.729292
306.694489	10.502851
306.765045	13.016583
306.788818	21.204987
306.796356	10.695141
306.890259	13.414286
307.038544	10.177029
307.077942	24.524275
307.131622	119.570282
307.355774	23.840425
307.603241	24.625191
308.067566	11.045774
308.257812	14.282922
308.460907	12.802331
347.131134	70.605934
377.136078	34.859455
421.166534	337.441711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222828
PEPMASS=319.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenofibric acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
INCHI=InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)
INCHIAUX=MQOBSOSZFYZQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222828
SCANS=11345
65.039009	334.824463
75.024727	37.332108
93.033539	314.106598
110.999962	1081.826172
111.010445	29.14846
111.04277	78.839981
121.028481	1732.797607
121.039474	284.137726
129.008148	200.474899
138.994583	2979.239014
139.005859	427.359436
140.991486	118.370964
233.036591	1441.270264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222829
PEPMASS=389.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118384-10-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2cc3c(cc2)oc(Cc2cc4ccccc4cc2)n3)S1
INCHI=InChI=1S/C22H16N2O3S/c25-21-19(28-22(26)24-21)11-14-6-8-18-17(10-14)23-20(27-18)12-13-5-7-15-3-1-2-4-16(15)9-13/h1-10,19H,11-12H2,(H,24,25,26)
INCHIAUX=FQCUYGFIIAZMLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222829
SCANS=11346
77.038246	147.770935
80.012604	162.878693
90.046402	434.377045
90.051132	101.382118
104.048073	128.34201
105.032845	70.320129
115.041718	2240.673096
115.054031	455.666199
117.058838	199.859467
121.01136	140.704803
122.018456	454.455048
122.059761	175.361557
128.062347	228.619781
132.043716	707.413818
134.06192	75.201431
135.026733	482.985291
141.069794	8298.040039
141.080246	116.09935
145.032806	63.103725
145.044571	75.387184
145.05217	23739.478516
145.067398	261.468109
145.144699	48.524376
145.832642	22.851725
146.039017	21.98028
146.757507	30.304644
149.003586	98.139999
149.008957	159.702286
150.013474	641.158203
156.044922	89.723686
158.061035	69.20723
161.046097	198.890686
162.037903	108.462738
163.022659	370.882874
183.055054	159.508438
185.043182	112.783455
190.031998	1583.374878
201.063004	415.921143
218.026413	139.313004
261.033203	7195.182617
262.027222	108.880898
272.10849	752.451416
273.114655	6323.783203
273.137909	50.383362
318.094147	386.640137
329.123993	70.512009
389.095032	8771.859375
389.160614	47.130753
390.078705	55.580723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222830
PEPMASS=510.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Colforsin daropate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C
INCHI=InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3
INCHIAUX=RSOZZQTUMVBTMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222830
SCANS=11347
43.018208	1428.648682
43.054893	129.229858
53.039677	169.276947
55.018745	143.69812
55.054688	335.25061
57.03363	90.024361
57.070175	99.809563
58.065372	16349.683594
58.073914	91.669594
65.038971	108.054199
67.054474	1987.304077
69.033539	191.437424
69.070251	662.432556
71.049454	651.276306
77.038849	176.644653
79.054146	600.61676
81.033211	146.590057
81.069862	4293.818359
83.012939	158.390472
83.049873	366.481384
83.084991	291.22641
85.028473	272.5737
85.064323	118.769722
90.983078	117.219902
91.054291	486.727081
93.070107	1081.640625
95.048973	2545.999512
95.085548	1047.420288
95.089813	165.941925
97.064957	917.238037
99.04425	253.501755
99.080498	777.755188
100.075684	118.468315
101.022537	183.991974
101.061073	203.528061
105.069687	620.499084
107.086197	1310.397461
109.065002	733.704895
109.101311	366.04718
111.044571	149.661255
111.080902	430.269104
113.060226	359.949432
117.070824	241.511658
118.086433	43796.351562
118.100349	174.440613
119.049187	117.961639
119.089935	240.990631
121.064987	1297.712891
121.101494	1829.21521
123.045464	147.56633
123.080078	585.191956
123.117767	270.172546
125.059731	369.296143
129.07135	128.558624
131.085434	538.328918
133.06662	120.482056
133.101059	4220.838379
135.044128	95.610977
135.080856	2145.936768
135.116501	836.169861
137.059586	210.155365
137.095444	1273.798218
139.075546	111.244225
139.112274	473.2883
143.086166	240.293198
145.066299	191.827179
145.100586	780.199585
147.081024	582.004639
147.117035	434.840363
149.060944	579.617249
149.096329	470.228668
149.133987	338.01828
151.075516	842.761719
151.111984	239.327805
157.100418	396.151886
159.081223	343.526001
159.117126	1287.701294
161.096924	974.344849
161.132935	205.870544
162.104263	138.414948
163.075394	1087.94519
163.111282	290.234436
163.148041	140.771225
165.090424	353.098602
165.127609	402.15387
170.1082	122.957047
171.117432	343.026733
173.097473	306.840332
173.13237	688.722168
175.074478	119.754211
175.110184	383.252289
175.148148	1022.500183
177.055618	93.873138
177.091217	272.081085
177.127426	1274.545166
179.070084	145.77861
181.124893	82.386093
183.116531	229.830475
185.095993	112.838173
185.132492	246.667953
186.104568	130.406693
187.076218	177.35672
187.112152	577.542297
189.090317	123.799179
191.107803	155.407364
191.1436	1652.932739
193.160324	102.956757
195.118393	115.730843
199.112885	226.048813
201.126907	943.400757
203.142578	1017.908386
205.087463	100.718193
205.123688	120.646301
209.153381	163.953583
215.105759	111.523697
217.124115	145.325256
219.138016	2753.68042
221.155487	285.729858
227.178955	144.74147
229.122528	869.640076
237.13092	82.916145
237.149429	1726.26062
237.163132	119.654427
241.123001	156.481781
245.154602	180.912247
247.133606	1211.857666
255.175385	178.708481
259.170288	109.596245
263.167084	90.245522
265.145294	259.799194
273.181061	100.75238
279.160828	147.649887
289.142792	487.814148
297.185822	342.199127
315.195831	780.363831
375.21167	102.810196
396.239471	197.425995
414.247314	626.68335
510.306763	1906.08374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222831
PEPMASS=532.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Colforsin daropate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(OC(=O)CCN(C)C)C1C(C)(C)CCC(O)C12C
INCHI=InChI=1S/C27H43NO8/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24/h10,17,20-22,30,33H,1,11-15H2,2-9H3
INCHIAUX=RSOZZQTUMVBTMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222831
SCANS=11348
38.015911	123.0
43.898209	118.0
58.065434	97.0
81.070442	103.0
95.050652	57.0
127.077446	72.0
140.066681	98.0
171.114639	107.0
203.145081	75.0
243.139481	96.0
337.176147	101.0
404.214386	79.0
484.975067	106.0
514.27887	61.0
532.289795	1336.245605
533.264099	49.0
533.833679	14.0
535.039124	21.0
716.749878	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222832
PEPMASS=397.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KDU731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1cc2c(-c3ccc(C(N)=O)cc3)cnn2cc1)c1ncc(C#N)cc1
INCHI=InChI=1S/C22H16N6O2/c1-27(20-7-2-14(11-23)12-25-20)22(30)17-8-9-28-19(10-17)18(13-26-28)15-3-5-16(6-4-15)21(24)29/h2-10,12-13H,1H3,(H2,24,29)
INCHIAUX=YTIYJNWWLQSAAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222832
SCANS=11349
44.013855	565.822571
79.041718	100.417091
103.029274	175.136139
106.053108	1442.389038
106.066574	12.945402
132.055145	216.030411
139.053818	363.57132
154.066162	126.820549
164.049744	82.396431
165.058609	139.875198
166.065262	2681.80957
167.071579	150.087051
182.061447	69.590073
190.957199	24.390415
191.058517	265.938141
192.068039	936.870605
194.060287	81.597389
220.063477	241.609604
236.082352	3273.125977
246.067841	45.911652
262.085205	218.802856
264.076904	6284.058594
277.109467	429.937012
324.122467	449.006012
324.134094	139.988098
326.146545	47.858177
352.1185	698.38623
380.115082	7582.643066
380.137939	42.896076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222833
PEPMASS=416.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Nc1c2[nH]cnc2ncn1)c1c(-c2cc(F)ccc2)c(=O)c2ccccc2o1
INCHI=InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)
INCHIAUX=HDXDQPRPFRKGKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222833
SCANS=11350
55.018742	36.650711
57.03363	50.866795
65.038261	85.87619
67.029068	23.40926
77.036819	73.861298
82.040604	30.438583
91.054474	72.036018
92.024384	44.899586
93.033188	93.364639
94.040398	329.565094
104.025291	109.229919
107.04966	73.462585
109.044106	36.876602
109.051514	200.664047
119.03521	2681.543945
119.049416	54.549469
120.0214	38.183537
120.045303	78.871246
121.028297	849.118958
121.034889	45.845547
123.024841	47.941628
127.054321	52.426491
132.056137	31.176655
133.028259	62.833252
133.043777	54.01638
135.066254	35.070019
136.042725	20.090176
136.06192	15203.292969
136.072449	73.861427
136.419632	14.681195
137.045303	158.922195
137.058029	271.535065
146.052444	145.654861
147.060013	222.628769
147.066605	31.814816
147.073517	28.717646
148.067001	64.534256
149.082962	77.962914
159.06102	149.519791
160.03302	127.386719
160.068253	35.880791
162.043427	39.064384
162.078354	52.076298
163.044495	18.837257
165.069473	41.676186
173.040726	84.993484
174.076111	85.982407
175.018723	58.781223
176.093811	364.964264
183.063889	26.4165
186.076965	77.790886
188.063919	46.916775
189.099731	110.559158
196.067581	183.242599
202.07869	27.198526
205.059647	11.095787
223.054886	149.64389
225.075974	47.859917
225.106079	63.082531
227.051132	97.600594
238.074493	34.326069
241.068726	104.25341
242.083694	37.576878
251.0793	15.991414
252.033707	14.201713
252.058487	6980.49707
252.071091	43.502533
252.075546	22.484838
252.091812	16.132622
253.04422	12.846304
253.052429	27.19541
253.103165	531.837219
261.087952	32.549942
261.093597	96.919769
263.085175	41.792629
263.091095	70.430534
264.081146	195.634186
264.089508	89.658134
265.063568	25.88936
278.067932	28.192701
279.078644	16.819925
279.105164	35.781738
280.098419	14.744578
281.086334	37.396271
281.09726	10456.916992
281.109528	14.652335
281.116638	57.35722
281.122192	15.077545
282.088196	42.562534
282.108978	12.364679
283.109131	12.782108
295.128662	31.587944
296.132721	43.637978
359.115021	14.931313
383.116333	62.352665
387.112732	268.488586
388.098846	12.137101
388.10968	23.764904
398.140167	675.852112
398.145996	63.573627
416.122284	27.11236
416.144318	89.173706
416.151123	3148.822754
416.16806	39.732925
416.181732	37.551853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222834
PEPMASS=541.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222834
SCANS=11351
80.047005	191.419067
199.096649	509.621735
227.114883	21.338387
509.242279	40.00919
541.26709	265.145386
541.274963	26.157337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222835
PEPMASS=519.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACT-335827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC2c3cc(OC)c(OC)cc3CCN2C(C(=O)NC(C)C)c2ccccc2)cc1
INCHI=InChI=1S/C31H38N2O5/c1-20(2)32-31(34)30(22-10-8-7-9-11-22)33-15-14-23-18-28(37-5)29(38-6)19-24(23)25(33)16-21-12-13-26(35-3)27(17-21)36-4/h7-13,17-20,25,30H,14-16H2,1-6H3,(H,32,34)
INCHIAUX=HXHOBPVRRPCTLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222835
SCANS=11352
42.033546	60.630054
58.065632	1783.548218
58.0728	106.969414
72.080933	2406.975586
72.089165	116.689232
77.040192	269.884155
79.054596	1013.026672
90.046562	59.903648
91.054489	1305.21875
91.063202	107.119141
95.049965	54.725849
103.05484	192.749695
105.07058	267.114471
106.043594	73.262978
106.065132	20456.074219
106.07473	110.701851
106.079788	118.433769
107.050385	575.083862
108.048569	58.243999
115.054672	206.155579
117.058525	118.46933
117.06955	170.442276
118.065666	456.502594
119.051949	86.100403
120.081261	183.115265
121.065048	533.768311
123.079727	56.23011
124.052177	219.60379
127.054863	159.41745
128.061996	299.017487
129.06958	876.232117
130.064255	196.324753
131.048569	188.166107
131.085342	176.323883
132.081558	817.797302
133.065567	238.823853
134.060898	550.056152
134.073944	139.287842
135.044449	273.078491
136.052414	1076.791748
137.060181	138.960785
139.075836	360.714935
143.050354	109.303116
144.05719	562.552124
145.052292	64.271324
145.065109	656.720581
146.07341	451.555206
147.082703	67.550369
148.112213	21729.908203
148.123199	191.74469
148.126816	51.42815
149.058609	173.924179
149.129929	62.866829
150.067673	674.568237
151.054047	70.332283
151.075455	25790.869141
151.088623	168.791031
157.066193	116.906548
157.0784	73.872345
158.072556	4325.577637
158.083145	72.59005
159.043472	461.986511
160.071075	63.153351
160.088257	222.833588
161.060516	88.280487
161.072968	76.789368
161.083649	13930.714844
161.095795	286.784698
162.056183	131.655472
162.063385	57.882652
163.073563	179.743713
163.079224	85.928085
164.070435	687.265259
164.082367	392.306702
165.090973	4130.169922
165.100754	144.59201
165.110291	181.999161
174.06723	3465.186768
175.076859	170.879105
176.106735	1732.10022
176.11731	58.64196
177.078201	401.031738
177.090836	652.370483
179.093658	1622.618774
179.105804	187.777359
188.083145	77.485184
189.090775	16076.489258
189.107635	94.564232
190.08783	1351.347778
190.80162	59.550938
191.106094	307.067139
192.101807	19693.583984
192.119919	128.356522
193.119354	73.707809
205.107407	113.515663
205.133438	4195.404785
227.106216	339.967743
241.122116	821.590088
248.12352	59.617371
253.123657	436.158325
255.139084	198.129288
263.108002	86.828796
264.114075	83.830231
265.121002	285.892639
269.154602	94.275818
270.123169	149.948166
277.123901	144.235901
279.137329	65.556572
280.110535	194.266312
280.133423	118.988075
281.141022	2449.462402
282.125946	207.069
282.135437	124.12487
282.151367	77.987038
295.132721	1247.934082
296.13974	2305.884521
297.114746	222.617676
298.124115	63.186111
298.155487	127.784119
299.127319	57.015373
300.136017	365.387695
308.164642	102.249374
311.126495	362.271057
311.138214	69.478592
312.135529	1107.600708
314.142273	77.839546
314.152557	1380.63269
315.145569	68.155624
322.144562	75.640396
324.133514	81.344597
325.141174	359.941956
326.13736	185.936401
326.152039	3415.635498
327.158966	12050.885742
327.177887	222.012268
328.146667	190.195251
329.174835	173.066086
341.156738	160.527634
341.1651	158.102142
342.16983	475.142242
343.178162	6473.158203
367.201416	3791.743164
384.174255	123.06237
386.234619	118.058151
415.19162	298.194824
432.217316	8735.947266
432.246643	57.836334
460.209473	829.901062
519.285461	2237.728516
520.317017	99.800873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222836
PEPMASS=451.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8913338 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1cc2c(cc1)nc(-c1ccccc1C(=O)OC)cc2
INCHI=InChI=1S/C28H26N4O2/c1-5-25-31-26-17(2)14-18(3)29-27(26)32(25)16-19-10-12-23-20(15-19)11-13-24(30-23)21-8-6-7-9-22(21)28(33)34-4/h6-15H,5,16H2,1-4H3
INCHIAUX=IZEWUSNTPBIRCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222836
SCANS=11353
216.081009	95.10582
217.088165	390.031921
245.083237	23441.757812
245.09639	33.870342
245.102798	155.336105
245.377747	22.680319
246.642639	14.54157
247.094925	297.461517
247.413605	19.151787
276.07373	61.630463
276.102142	15720.333008
276.123199	122.728073
276.874634	14.957187
277.601379	18.449097
277.663727	26.871969
419.186401	715.297546
451.213715	247.679611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222837
PEPMASS=483.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apremilast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c(OC)ccc(C(CS(C)(=O)=O)N2C(=O)c3c(C2=O)c(NC(C)=O)ccc3)c1
INCHI=InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)
INCHIAUX=IMOZEMNVLZVGJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222837
SCANS=11354
135.043701	218.070175
150.068054	764.346619
178.098618	1265.826782
178.109879	33.84251
227.032425	16.5026
227.043549	551.13092
257.079346	46.414944
257.085815	44.699703
279.066956	638.759949
483.117981	868.408264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222838
PEPMASS=614.813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOCETAMIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222838
SCANS=11355
39.023823	159.954239
41.039116	340.14743
69.033585	2161.757568
69.040886	45.726093
174.079788	77.507263
274.966339	41.942188
300.983215	1238.823975
300.988098	71.406563
300.997498	25.586771
342.939697	34.147526
342.981903	90.982986
342.993958	5389.092285
343.007904	89.7239
343.014282	39.69978
344.737976	20.329483
361.00473	228.470322
361.012207	95.227249
372.866486	54.710964
427.876892	67.056061
427.889038	1456.098022
427.932892	40.164009
428.903137	49.976379
445.896332	193.188705
469.900269	141.720749
498.753418	18.530813
498.765747	251.102036
510.758301	10.249012
526.797058	32.263313
536.775574	48.387264
554.792114	433.998718
568.808044	18.541658
572.798157	33.513313
572.806824	57.332165
596.80365	988.934998
599.063354	10.122032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222839
PEPMASS=636.795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOCETAMIC ACID [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
INCHI=InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)
INCHIAUX=GSVQIUGOUKJHRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222839
SCANS=11356
423.856445	17.662823
636.792603	401.454041
637.815308	43.450829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222840
PEPMASS=391.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82239-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1
INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)
INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222840
SCANS=11357
65.038498	1196.63501
91.009468	64.999748
91.039452	27.46508
91.054199	40270.855469
91.065552	540.929993
91.331451	19.289658
91.339233	32.560329
91.478043	12.55313
91.686226	20.85618
91.723572	12.568417
91.775368	27.941538
92.050583	377.407684
92.258354	31.106842
109.064552	3048.241211
110.058716	66.075424
119.049286	81573.328125
119.061615	3945.624023
119.069687	16.51893
119.152534	39.55658
119.373909	42.853058
119.502968	16.198778
119.664413	16.947287
119.708084	34.143082
119.885933	22.792204
120.044609	751.365906
120.154129	16.59973
120.163231	34.824688
121.169785	34.390995
183.104599	110.450989
195.104401	48.021851
197.082336	44.539021
212.106873	2630.499023
299.103699	232.179688
349.15451	76.433075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222841
PEPMASS=413.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82239-77-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1
INCHI=InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)
INCHIAUX=FILYHFFLMZBUSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222841
SCANS=11358
413.142761	46.025841
414.151337	157.417801
415.306946	149.108688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222842
PEPMASS=412.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)
INCHIAUX=FJLGEFLZQAZZCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222842
SCANS=11359
45.035576	124.0
71.086418	84.0
72.189758	13.0
75.042412	108.0
101.657089	89.0
222.072678	94.0
224.089569	171.0
235.082138	228.282715
235.087921	121.717293
250.104691	136.0
262.09552	77.0
274.101532	375.0
277.121185	130.0
288.115723	275.0
290.13443	217.32222
292.114471	162.0
293.148865	119.0
334.128937	54.0
353.224548	58.0
376.166779	79.0
470.257172	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222843
PEPMASS=428.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222843
SCANS=11360
69.069595	93.0
85.027695	114.0
117.923279	13.0
118.063179	131.0
122.059044	94.0
134.956039	96.0
150.094162	212.0
159.055252	131.0
177.089005	48.0
187.0849	540.0
189.101181	121.0
215.078979	101.0
217.126923	88.0
264.123413	105.0
275.12204	27.0
278.089417	313.0
280.101898	84.0
292.1091	112.0
292.117157	138.0
292.294342	82.0
306.118927	195.0
307.130646	927.425903
364.203674	60.0
428.165924	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222844
PEPMASS=406.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VGZ6BSQ5DR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCS(=O)(=O)Nc1ccccc1C(=O)NC(CC)c1cnc(OC)cc1
INCHI=InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)
INCHIAUX=BFQMQSIBOHOPCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222844
SCANS=11361
42.034092	723.168701
42.042885	34.612148
53.039215	2277.875732
55.018734	314.224243
55.054829	267.25592
57.070293	849.189819
58.065586	1092.015625
65.038666	682.778259
67.054878	1028.596191
77.038895	637.499756
78.03405	326.042175
79.054855	769.630493
80.04969	1088.17395
81.033524	294.654327
81.06987	3614.835938
82.065575	4489.111328
82.075073	174.36673
83.049423	587.912842
91.054459	9203.613281
92.049538	3128.645996
93.034325	223.543518
93.069946	553.836365
94.065353	6445.585938
94.077759	73.606865
95.049957	545.313904
96.045471	89.237465
96.053169	42.081806
96.080826	492.675385
105.045708	190.493393
106.065269	2476.928467
107.072968	9268.832031
107.08213	114.116096
108.070648	114.762535
108.080971	166.003601
109.064667	1820.097046
110.005295	319.263855
110.059296	1227.857422
117.057121	4618.004883
118.064941	20569.945312
118.07914	42.970989
118.114983	11.0
119.037521	1364.349121
119.046944	257.411591
120.044418	36888.023438
120.056259	142.978882
120.081116	510.031616
121.039299	127.097641
121.064995	453.531708
121.088455	361.165985
122.002205	76.514503
122.060524	150422.625
122.074142	4143.880371
122.096664	7644.048828
122.145203	10.823219
123.05619	587.85791
123.713661	33.59631
123.931503	33.469658
124.146034	18.071245
133.076202	460.31134
134.060257	5028.937988
134.077377	89.641159
135.046097	48.662277
135.067917	29587.228516
135.082062	358.987885
138.055374	456.390472
140.071793	201.00528
148.075653	1417.245239
150.036041	66.292877
150.05838	88.221626
150.078644	831.478455
150.091553	209673.09375
150.106689	5871.260254
150.447144	445.588501
150.454483	459.448273
150.705933	43.282318
150.810699	37.166222
150.927734	33.298157
150.968948	18.77837
150.978256	25.701845
150.985626	24.116095
151.024918	30.485495
151.101547	265.754272
151.449158	14.767812
151.698593	10.176781
165.102234	16978.443359
165.118225	321.720337
165.951843	31.40369
165.996063	7546.023926
167.117905	1269.75708
167.99144	30.092363
240.059708	163.602386
240.068848	3965.428467
256.108795	167.29097
285.149841	100.535622
406.183411	248.733475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222845
PEPMASS=324.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Senicapoc [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
INCHIAUX=SCTZUZTYRMOMKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222845
SCANS=11362
77.038986	295.175842
95.028732	563.857178
102.034325	97.116653
104.049461	5189.35791
117.055405	116.667801
122.040047	7591.791992
135.047165	657.223999
140.051819	88.043106
183.060242	2124.18042
200.08696	15947.585938
218.077362	2367.418213
228.082458	2299.994385
246.07074	582.087097
279.097931	3333.305176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222846
PEPMASS=370.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACTISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12
INCHI=InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3
INCHIAUX=QAHRRCMLXFLZTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222846
SCANS=11363
42.026791	52.761509
55.050526	186.460541
56.046219	690.312805
65.035439	71.737404
67.05175	61.15464
70.026093	66.027267
72.065865	56.780354
72.078514	76.738335
82.027489	80.892395
84.052216	35.195599
84.07312	24.73472
84.07888	21426.310547
84.085152	48.68166
84.090431	140.936905
90.044373	69.660454
91.052795	212.527191
103.052979	144.124191
105.032471	41.54623
115.052711	512.907227
115.9533	35.609631
117.056572	153.153564
117.069244	1178.805176
125.106743	59.74509
127.053749	573.958557
127.060921	44.7099
128.04866	57.134224
128.061295	1536.35498
129.069946	109.96611
130.064545	902.646667
131.048325	65.485008
131.085236	337.916718
137.105927	239.171967
141.069916	747.448975
142.082581	48.585632
143.07251	2002.706055
143.085617	1177.691895
144.057007	46.936668
145.064453	543.731079
146.059662	102.062355
153.057693	151.907684
154.062027	104.210304
155.058228	14.869103
156.080627	142.863876
158.059845	179.084152
158.095963	5745.172852
159.080856	292.619812
159.115204	12.692116
167.073441	491.90979
168.08078	5648.087891
168.0905	103.401344
169.062592	70.163948
171.068451	191.316177
186.050735	46.132332
186.062836	53.444954
186.073547	35.522873
186.091354	25866.755859
186.10704	172.337433
186.48877	13.101726
186.763107	16.755692
186.841461	44.995541
187.085434	148.113495
187.217438	15.286551
187.849915	20.710924
188.068878	19.782656
188.130127	10.706566
204.138428	526.581177
228.138504	682.029846
244.169846	528.702637
246.186615	135.370041
269.164825	31168.464844
269.185516	199.691025
269.200989	16.009794
270.271088	10.855798
270.328552	20.815889
270.348907	39.17178
270.612427	32.476765
271.487152	10.349588
287.215851	53.912903
370.284393	918.386108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222847
PEPMASS=465.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 204448 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1
INCHI=InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
INCHIAUX=JKYJSFISYHSNOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222847
SCANS=11364
42.028839	393.359161
44.043854	174.096176
65.036537	103.066582
70.062828	629.4552
77.036041	323.80838
79.051689	210.778351
91.052803	865.591614
96.07917	447.242737
101.037987	384.747742
103.053032	757.99408
105.07074	276.081451
108.055786	529.39386
117.056358	161.584213
118.041862	413.120972
119.048279	2217.757568
120.079147	200.505829
121.0644	1441.087769
122.998177	70.259453
125.013794	74.565742
129.04393	174.757278
131.049301	1244.210815
132.080353	216.986893
132.098648	68.452942
133.065155	474.857849
133.087097	308.599915
144.079483	107.189224
147.06781	489.953674
149.057938	98.692963
149.083374	2781.283203
158.975708	11064.671875
158.992661	79.890312
160.075241	540.804016
160.111603	440.060211
160.973114	3383.038086
162.090775	1939.649292
176.066788	48.615528
177.049255	97.978416
177.056747	525.150574
180.10202	130.026016
188.105179	72.08931
189.115311	875.873901
190.08548	315.158142
200.003174	521.602051
208.06694	60.686092
208.096802	22898.994141
208.109207	74.24128
218.012024	357.778534
248.128021	5518.394531
249.373306	14.533763
335.024597	51.331303
335.042297	146.503128
335.049866	63.546776
366.063721	45.267216
368.063354	150.295609
394.060699	28055.273438
394.080841	65.633492
395.080902	74.976593
395.730865	42.060047
395.871521	21.931858
396.058136	9067.838867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222848
PEPMASS=482.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=515141-51-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222848
SCANS=11365
41.032658	96.777321
42.028465	469.135864
42.031742	59.440502
42.843662	48.951191
43.036259	698.286377
43.049793	67.386658
55.050247	2093.523682
56.045559	6603.949219
56.052006	111.86937
57.04303	112.906853
57.068569	70.018532
58.060673	140.618591
65.035881	50.037361
68.046768	74.098137
69.066788	1406.182007
70.043587	32.12355
70.062294	14031.78125
70.072578	152.201569
71.079071	104.123428
72.078224	285.63382
77.036072	93.819244
80.055794	25.268951
82.063164	78.388901
84.078712	6772.076172
84.088715	144.656204
93.033478	60.192585
93.068565	84.95327
96.079544	780.644043
96.08622	56.718273
98.095146	25801.617188
98.103043	313.66568
98.107925	82.601662
98.179703	22.420341
98.662674	17.406769
99.074425	22.858631
99.092247	57.188591
99.30378	12.892582
99.459938	18.570639
111.044907	49.952778
121.064407	211.741013
139.038086	206.2444
149.015305	59.893757
149.058975	199.876175
219.998383	64.712173
244.994827	102.095665
351.038116	39.393356
355.029297	290.854492
382.019653	64.470139
382.052094	43.063499
383.023926	747.303772
385.024139	167.009766
385.0383	159.143372
387.037567	81.049812
396.035217	113.284233
411.056641	1016.977356
412.044983	44.048016
450.111359	53.957508
452.119568	160.759232
454.118347	38.394379
480.11673	208.661438
482.130127	7794.318359
483.156403	82.562508
484.130035	305.17453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222849
PEPMASS=555.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7081603 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222849
SCANS=11366
53.035213	122.732803
55.013931	2209.155762
55.050167	1434.121094
69.030945	828.555542
71.046471	695.667053
73.008087	1874.949097
77.036514	362.552979
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91.052765	1501.976685
93.068329	1866.68396
95.047646	559.737122
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99.042465	925.863464
101.003937	670.266724
101.038452	1672.095703
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111.043434	734.939331
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119.015511	18535.773438
119.08506	950.196838
121.064026	2462.01123
123.059418	724.189758
123.079132	653.803162
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161.09552	556.776001
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171.080093	504.273865
171.117111	243.035675
173.063065	1074.591919
173.095413	789.792236
175.091415	181.327713
177.07106	146.514771
179.086349	921.692322
181.101501	1000.025024
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183.101791	594.239075
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207.117325	624.710571
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225.107803	401.06189
225.128677	1079.320557
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227.119781	95.871567
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241.140778	101.913322
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245.132492	665.103821
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253.120728	581.410156
255.138458	814.776123
257.133942	1134.340698
259.113373	347.498749
261.127716	962.045166
263.106812	92.839226
263.142731	571.952271
265.122955	262.499268
269.149963	290.920807
271.149414	1647.339722
273.130066	782.897827
277.142334	345.386658
279.138367	2665.265625
279.151978	108.715912
283.149902	608.439026
284.156891	127.586731
289.160095	1373.829468
291.155792	647.828857
293.135315	689.608398
297.149078	1630.773682
299.144165	3793.148193
299.169006	96.251099
301.160919	401.879028
305.18924	225.939087
307.134583	265.20639
309.129578	405.600494
309.165771	320.5495
315.178711	191.511673
317.155975	2868.347168
319.150726	2220.795654
327.142487	322.725708
331.115448	171.518768
335.164703	241.120361
337.160767	1797.248047
345.150879	270.234253
345.202362	139.556152
351.196503	224.795807
353.189209	181.661011
371.200836	872.557739
389.212982	1613.048828
391.207458	968.971436
399.14444	195.655762
409.218811	2293.331543
417.154297	285.618896
555.222778	15394.003906
556.206909	518.862244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222850
PEPMASS=421.974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL285278 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O
INCHI=InChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25)
INCHIAUX=GLLLSFSHYFLEMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222850
SCANS=11367
58.991417	406.036194
74.002686	285.231934
86.962097	111.453354
101.015442	41555.523438
101.026367	339.64624
102.010605	142.321075
103.011406	683.777222
126.994446	250.693558
198.014603	224.451157
238.993103	118.200081
245.969604	2138.416748
247.96524	1016.626343
266.974091	93.964905
266.989075	840.663513
268.987732	150.165192
273.964417	111.225822
275.960114	166.0858
279.955322	64.247375
281.956512	94.733124
286.04245	185.060455
301.958038	26837.685547
301.980591	124.2314
302.81308	43.804214
303.225098	33.149944
303.955353	10404.057617
303.981201	77.740494
304.2854	12.836808
306.050842	263.711121
319.022766	128.015411
319.966766	631.418274
321.782928	72.505722
321.964752	64420.804688
321.987213	436.426392
322.237335	57.764992
323.176239	15.911467
323.458618	54.21278
323.47168	40.333359
323.486877	17.992327
323.690308	32.42844
323.720306	22.288216
323.840729	18.524744
323.93399	89.189407
323.961609	22850.882812
324.380127	19.195335
325.361359	36.27327
330.01059	491.146301
339.974609	690.878357
350.020477	6345.32666
350.042603	196.282059
369.97876	327.584534
383.960114	204.20697
386.001953	649.315796
387.996948	291.423279
403.959229	390.591034
421.972931	3387.39209
423.97113	1730.096924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222851
PEPMASS=315.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gastrosedol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
INCHIAUX=VMXUWOKSQNHOCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222851
SCANS=11368
42.028427	148.75264
43.011795	78.444412
44.044338	132.973572
46.060272	65.39563
53.0341	590.290649
55.037834	307.473938
55.049255	37.164028
56.04557	659.732056
57.040394	317.56012
58.061245	459.456085
58.990536	78.718124
60.994682	113.810211
61.007324	1261.064941
67.050148	91.303963
68.046608	255.007599
71.057823	406.836517
72.041801	36.883385
77.036438	112.578651
78.044426	130.289246
80.04792	149.045502
81.031387	6882.746582
81.039268	220.376129
82.06295	139.891983
83.058167	674.910217
84.066536	916.622925
85.038383	206.711533
86.004036	173.607285
88.01947	280.606232
91.053185	92.886627
94.039658	200.695831
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97.008568	313.841736
97.074669	5023.15918
97.08181	198.393127
101.015221	80.414467
101.02832	92.161842
102.023109	311.633026
102.035873	9308.722656
102.220314	15.518796
104.030907	56.896317
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107.0476	1798.872803
108.080284	319.790619
110.095604	929.338806
114.03418	58.927795
115.030762	133.462738
117.046646	473.244324
118.064529	304.066895
119.047417	88.074989
120.080208	166.113419
121.0755	572.603638
123.025108	158.113342
123.067589	133.195343
124.07531	642.524658
125.004921	9352.744141
125.017342	92.890831
125.058609	18.506514
127.000076	60.965954
128.081894	72.637726
129.047211	280.63266
130.055466	7361.149902
130.063141	258.042175
132.043701	1142.355591
132.051712	68.240776
133.075241	79.888763
134.057968	71.193123
135.090164	1112.316284
138.092194	268.878479
144.076797	256.839844
148.0755	1040.534912
151.021957	190.580261
153.036957	267.541382
154.053223	130.539215
159.046646	145.091797
159.091858	62.749065
163.087112	497.92453
163.120056	96.072472
164.050934	80.743263
164.095551	212.729187
165.102615	805.561401
167.066101	206.610092
176.048691	3742.869873
177.102615	971.587402
178.03331	74.284904
178.111557	319.076813
179.038773	125.689537
181.079941	576.016479
191.116882	1402.037964
192.047943	257.054779
193.055496	281.252197
223.086945	38.677322
224.098175	616.319153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222852
PEPMASS=480.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29)
INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222852
SCANS=11369
42.027809	1506.739014
56.044491	208.499527
58.061474	92291.796875
58.070713	2150.692627
58.608116	14.717278
58.703522	19.785603
71.033951	287.479553
86.058327	1191.254272
263.141144	60.45665
280.113953	72.565544
293.139648	101.137047
334.146545	287.037079
335.143738	19.798496
335.151794	815.554932
337.166107	195.647003
349.170349	54.737942
353.161316	113.936958
377.160309	512.510742
395.173706	1329.731689
480.225952	6607.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222854
PEPMASS=440.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1
INCHI=InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
INCHIAUX=RJKFZZBPTCGMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222854
SCANS=11371
41.860493	24.713413
106.063789	172.570068
115.054291	138.776459
128.06076	489.531158
129.066116	81.725441
141.069305	769.207764
151.053253	822.080505
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152.061768	19808.417969
152.07724	144.771393
153.033234	37.062534
153.070618	227.708923
165.013702	41.070583
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166.09549	26.214436
166.351807	32.122654
166.958771	121.454086
167.005341	58.165405
167.028549	80.447716
167.043442	108.937943
167.070114	186.352325
167.085922	177657.5
167.100937	4016.732178
167.160568	19.046085
167.297913	31.005119
167.460342	212.16893
167.467926	244.993454
167.515427	45.140171
167.685043	10.206222
167.703186	25.769226
167.778397	27.029665
167.786011	42.023449
167.819077	20.10429
167.878906	15.424223
167.931763	80.571548
168.019348	39.201241
168.044373	16.967712
168.117081	48.821083
168.194824	41.941925
168.207657	51.000496
168.232147	32.789974
168.251434	42.599594
168.276001	52.949314
168.330704	49.108746
168.345627	55.135345
168.428345	14.580999
168.444763	82.036011
168.463348	14.28979
168.531067	11.269778
168.56221	23.601353
168.62587	59.101009
168.784241	34.852509
169.024704	42.429123
169.031235	24.503647
169.064529	181.958923
169.490402	24.220755
169.621246	20.598413
179.063019	76.96981
188.123062	24.685289
190.134369	142.513947
192.14978	79.085915
247.156494	191.791351
413.23468	865.872803
413.266418	11.67805
414.231232	37.908825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222855
PEPMASS=351.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=labetalol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222855
SCANS=11372
63.993767	103.0
91.053055	191.0
126.51239	11.0
136.971619	106.0
162.055847	13.0
293.099823	68.0
304.362122	11.0
485.261475	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222856
PEPMASS=329.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=labetalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222856
SCANS=11373
65.035484	974.328308
77.036171	561.626099
79.05172	2191.951904
80.047256	130.749329
89.036919	467.767151
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91.042923	65.737061
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92.047859	115.835777
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105.034317	117.499695
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106.03701	67.729561
106.063866	4817.949707
106.070938	80.777756
107.047791	1747.703979
107.055832	83.376549
115.051071	169.441177
116.047897	2184.624756
117.032478	303.658966
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118.063217	396.017365
119.048225	722.249756
120.043602	478.305817
120.452087	12.16262
133.029144	109.047806
133.052307	433.694519
134.059525	4823.052734
134.071457	113.849289
135.044418	1053.882202
136.074631	209.366501
144.044418	891.870117
145.027512	120.262833
147.044022	2248.582764
162.054886	26381.861328
162.072754	97.960823
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163.038528	128.006729
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179.081558	1873.178833
180.063614	105.251144
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207.112381	1095.76709
252.101074	96.776276
269.131439	45.364285
294.148254	5341.640137
294.167603	110.494232
311.174927	956.773132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222857
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
INCHIAUX=YAQKGZXXQNKEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222857
SCANS=11374
44.0439	782.610291
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154.041321	4600.928223
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180.020645	2193.651367
192.09375	81.11924
204.080063	419.386078
206.096481	591.413147
207.108963	200.428711
212.039108	53.982468
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219.094086	45.941093
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222.124786	114.824776
227.064316	85.151863
228.056152	116.304298
231.105179	91.849808
232.112244	320.784393
233.109039	187.161697
233.118759	791.222778
234.091492	2165.963623
234.102036	143.839355
235.088882	91.24469
239.050201	114.253998
240.066742	51.705681
241.051193	97.876251
241.067093	137.771652
242.074905	123.565514
244.088379	59.699242
248.106979	733.656372
249.115784	770.902161
249.138718	174.449966
252.05719	229.721863
254.072815	2183.306885
256.088257	1293.930542
260.128754	152.250122
265.064484	116.776093
268.089996	304.817505
269.059937	71.286995
269.085052	525.221008
272.081299	19.88497
282.068787	337.114319
283.09967	1043.032349
284.084686	1432.017212
285.115173	21903.052734
285.136902	85.771332
286.051697	41.683006
295.100128	162.17421
313.110565	3404.343994
313.132721	71.064278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222858
PEPMASS=403.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trandolaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=AHYHTSYNOHNUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222858
SCANS=11375
44.04393	661.120422
44.072029	10.218327
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56.045559	4757.253906
56.051453	94.670784
65.036369	73.565422
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74.02121	2651.563721
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84.043877	61.808441
91.052483	13384.556641
91.064613	90.711517
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102.040077	43.363483
102.046425	72.644768
102.053619	7887.822266
103.062515	56.506241
105.069305	142.4673
107.084373	504.589325
109.100624	83.376198
115.053375	36.897453
117.039215	23.230392
117.048477	31.734459
117.055275	10.212193
117.06916	12279.488281
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124.111282	7097.988281
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125.095329	34.184784
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134.095551	3376.820801
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143.083603	78.475929
144.079773	149.707886
152.107452	70.698318
153.089096	73.916039
160.112	4120.322754
160.128494	24.546638
170.117508	10164.470703
170.128693	92.576584
171.111053	88.213959
178.123047	377.797424
188.106506	145.205826
206.117493	12093.038086
206.130737	24.070965
206.138123	26.142059
207.136673	49.550056
286.178528	89.781517
357.216858	596.224548
358.215179	23.879366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222860
PEPMASS=451.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leniolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1
INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)
INCHIAUX=MWKYMZXCGYXLPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222860
SCANS=11377
42.027668	67.571861
44.044601	35.986126
45.040012	442.512665
54.029926	104.490288
56.045612	170.621445
57.029873	624.525391
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79.019196	32.33712
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82.062218	201.882553
85.074738	170.742981
95.058907	1970.975708
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103.05349	131.027023
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176.118073	130.095901
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180.110809	190.222321
186.104309	38.223373
190.12207	147.110107
191.117477	48.912788
191.129349	5159.689453
191.139526	96.464546
191.14827	35.004646
192.113647	251.000122
203.118515	56.74902
203.129318	117.255272
205.055588	160.274536
212.116302	20.732199
219.126709	20.93889
220.145172	597.049988
229.143021	349.707031
230.12709	33.709675
247.082855	17.709259
247.155289	31175.355469
247.173386	93.684746
247.42366	26.247782
248.179367	48.967506
248.195831	25.939249
248.47168	50.002041
248.65773	18.011732
248.720673	25.556416
248.789536	14.744337
248.902985	17.567013
249.433334	10.654252
249.610886	22.0256
309.096008	16.076288
326.120544	155.828598
327.125854	21.075724
355.167816	323.269592
375.171112	191.98024
395.17923	188.611511
451.190094	20.397282
451.206757	6809.757324
451.22345	83.304993
452.230713	156.13916
453.203949	23.806913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222862
PEPMASS=461.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0941 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1
INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)
INCHIAUX=KJSGTWFWVTYPFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222862
SCANS=11379
54.030003	59.902046
59.044872	145.636124
78.029526	13.101709
81.042976	80.809731
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98.06958	489.949768
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141.995163	114.250816
157.05307	102.897064
165.993301	35.703922
176.018097	41.8904
185.046555	73.938896
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214.050751	132.36525
230.04657	69.253548
280.064514	57.112297
291.089142	194.335373
292.101746	114.619492
293.103455	607.724915
305.754333	39.700619
306.042725	3835.464355
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310.103363	78.972435
311.11734	107.548119
324.053986	482.098206
349.126892	47.163761
349.135712	55.041992
350.141083	77.201675
351.148621	104.832497
364.084381	2096.504395
385.096771	8105.529297
385.125366	76.162956
403.106567	2170.353516
425.127533	242.203613
443.13855	5959.307617
444.163544	41.305508
461.149719	1857.361328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222863
PEPMASS=424.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182073-77-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
INCHI=InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)
INCHIAUX=ZYLBZJKJNAYAFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222863
SCANS=11380
43.012585	25.866753
55.050056	22.390644
70.062302	120.129471
79.018501	35.711346
81.066582	12.972209
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251.126114	16.685375
267.131653	45.059143
367.211121	14.491746
424.237762	21.199125
425.250458	12.618722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222864
PEPMASS=556.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rociletinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1
INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222864
SCANS=11381
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556.255615	364.964294
557.279724	48.880093
558.240601	99.223282
559.182861	39.507221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222865
PEPMASS=493.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lurasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
INCHIAUX=PQXKDMSYBGKCJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222865
SCANS=11382
39.017094	50.163013
42.027607	33.305031
43.049454	89.566574
44.044262	187.372513
53.034233	33.220043
54.030159	40.721531
55.014187	105.343292
55.049809	129.365494
56.049778	33.076706
58.061401	201.985794
65.035393	71.647003
67.051292	5225.442383
67.056992	83.319267
67.061394	54.784172
68.046234	74.709465
69.066551	58.563766
70.0625	263.272369
72.041336	116.197891
72.044891	29.44359
77.036667	69.340034
78.040756	43.904205
79.052338	951.341553
80.047356	47.51936
81.068077	1385.969727
81.074585	27.888025
83.08358	93.527405
84.042976	122.699539
84.066628	166.259674
84.079056	58.710491
85.07383	65.114716
91.052925	86.443527
92.047752	30.759552
92.054718	35.618675
93.068085	1282.373901
94.063774	49.281353
95.083572	172.120697
96.043678	206.436234
98.022789	245.379349
100.037659	96.339851
103.052643	79.392899
105.068726	39.327328
106.065193	49.678547
107.047707	33.33765
107.084167	326.924774
107.092163	41.189434
109.083443	66.025238
109.100128	12156.94043
109.112534	33.908833
110.10952	87.498383
118.065521	40.726124
120.079811	5990.579102
120.086945	31.311037
120.094223	72.831345
121.064331	455.590179
122.094604	52.60498
124.112465	30.60585
134.005142	80.243889
136.021927	94.725296
138.092514	105.079277
148.07518	609.264709
149.060059	33.170334
150.035416	33.150932
150.090637	156.404037
150.094543	55.089077
150.127121	33.958683
151.028442	74.404007
151.033676	221.244949
152.143219	262.991852
160.02002	33.134987
163.031006	42.86095
166.085968	16695.878906
166.098145	28.954649
166.10347	82.059616
166.113052	44.136021
177.047607	5225.250977
177.059525	110.096764
178.084213	545.04541
178.090424	120.411148
179.045258	47.239483
192.102356	209.070679
201.046021	39.453583
202.042007	27.19787
203.058487	28.072556
203.063553	375.642029
205.079468	516.8479
217.066147	63.316799
218.073593	71.043709
218.079712	51.841827
220.089783	1356.334229
232.091858	93.725517
234.10582	28.094004
274.18042	924.855225
317.222382	1180.957642
317.233826	57.018116
317.273041	32.912025
318.221344	52.294464
324.15152	74.406502
328.184631	136.037582
329.181335	41.142471
475.249786	83.407196
491.244934	98.210785
492.249237	45.034901
493.134552	32.244221
493.147552	39.279026
493.159302	33.350121
493.168091	30.983461
493.225861	70.481026
493.230835	48.82259
493.26355	48458.871094
493.290314	478.798126
493.452911	28.851467
493.745514	28.573362
493.921417	37.079418
494.24408	98.170181
494.287323	40.633858
494.942749	34.699333
496.255005	32.139427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222866
PEPMASS=392.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222866
SCANS=11383
37.34845	29.233633
43.01228	7614.882324
43.019047	76.076469
59.045555	3257.070801
59.049698	40.360847
77.03624	124.762558
91.052551	111.999947
107.047821	778.31958
119.048874	107.196327
121.064072	76.352913
128.989441	76.631866
131.087067	84.00135
133.064911	124.576294
135.078812	333.619141
149.060303	734.493774
149.09584	74.360451
156.985092	1063.46167
156.996674	165.17244
158.982605	241.493729
159.079849	268.282013
161.059692	1278.435669
163.03981	35.942505
165.055069	86.825012
174.011734	78.634239
176.009094	70.507645
177.090958	8870.335938
177.108032	53.732845
177.759171	17.145277
201.093674	154.310623
219.103058	585.188721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222867
PEPMASS=414.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222867
SCANS=11384
93.030754	38.58128
329.15155	48.791
414.087372	40.011829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222868
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trestolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12
INCHI=InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3
INCHIAUX=YSGQGNQWBLYHPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222868
SCANS=11385
41.032249	114.098907
43.012764	295.263123
43.049175	87.068672
51.018646	73.325386
53.034637	112.242447
55.014465	85.536636
55.05035	913.807068
57.031128	24.275566
57.06712	57.992733
65.036148	242.76062
67.016632	73.277283
67.051125	1063.346069
69.067154	129.199005
77.036545	1277.049438
79.051941	2611.364258
81.030579	48.257862
81.067795	2389.268799
83.047058	2018.342773
83.082924	118.551384
91.052322	2245.747314
91.058983	116.726585
93.06852	2953.443604
94.041977	47.418728
95.047768	208.778641
95.084045	1645.431152
95.090668	38.833256
97.063103	318.426056
103.052467	91.041893
105.068512	1773.50708
105.077087	53.281345
107.048126	842.66095
107.084862	1187.774414
107.094833	14.694246
109.063843	1491.771851
109.071526	37.433506
109.101028	123.636505
111.079124	256.704285
115.052444	104.938828
117.069534	460.027191
119.084969	1218.499878
121.063446	241.114777
121.10006	490.105011
123.079712	412.015656
123.118088	163.113312
128.06134	156.131805
129.068878	197.54277
131.084763	772.266357
133.064621	95.892761
133.100662	647.585632
135.078522	133.622421
135.11586	230.700714
137.095779	145.214783
141.070847	32.251019
142.078735	185.265671
145.100601	274.500397
147.078583	272.447083
147.116241	345.452545
149.095093	196.978699
151.112045	44.30711
155.085312	24.330339
157.100998	265.934235
159.116608	342.817719
161.095825	142.387497
161.131943	237.349503
163.111786	275.784821
163.148758	97.945442
169.103653	69.673782
171.115295	198.583817
173.132584	135.697586
175.110306	326.362854
175.151169	187.084793
177.120438	40.203621
177.127197	573.316895
181.103088	45.982819
183.116058	163.533859
185.132324	172.49823
187.147888	137.93158
189.126602	92.627029
189.163742	98.713348
197.133224	185.160202
199.149185	374.421478
201.125626	13.93226
201.163513	225.648163
211.148712	96.423782
213.161667	202.436951
213.167053	22.323601
215.138672	10.855632
215.149307	69.510201
217.158707	139.64624
225.165771	70.196899
227.182159	65.498383
231.173981	28.771959
238.168716	39.921917
243.172073	23.98234
245.190689	75.653557
253.195236	303.449371
271.205261	821.437744
289.217163	748.104431
289.226624	57.282864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222869
PEPMASS=419.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOFEPRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
INCHIAUX=SAPNXPWPAUFAJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222869
SCANS=11386
24.994078	131.0
26.735157	11.0
53.035378	140.0
59.624046	118.0
72.078728	92.0
80.048767	128.0
84.078041	30.0
84.088127	58.0
91.053757	11.0
109.604362	91.0
125.014626	4028.0
125.022255	128.0
127.012054	811.0
131.072647	1056.0
138.994781	195.0
140.991348	85.0
145.088104	91.0
153.010468	115.0
157.089981	85.0
166.042313	548.375549
168.036224	98.0
168.057739	952.0
168.064728	94.0
168.988358	27.0
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193.087738	549.950806
194.070419	54.0
196.052612	2771.0
196.460449	13.0
196.896561	30.0
197.183167	14.0
197.745972	50.0
200.385162	12.0
208.110458	1031.0
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220.111603	171.0
224.08313	1830.854736
226.073761	88.0
228.296646	25.0
236.144287	190.0
236.15152	99.0
276.825226	11.0
628.675293	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222870
PEPMASS=379.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abafungin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1
INCHI=InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
INCHIAUX=TYBHXIFFPVFXQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222870
SCANS=11387
58.061272	3812.101562
77.03656	1142.495728
79.051926	417.739838
93.068321	1005.608154
105.06871	581.633484
125.082031	2032.150146
149.005112	4327.616211
149.02887	366.972382
162.035934	62.180664
222.103516	3214.62915
324.114502	512.335571
337.136658	2571.327148
379.1586	21509.464844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222871
PEPMASS=497.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BETAMETHASONE BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO
INCHI=InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3
INCHIAUX=SOQJPQZCPBDOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222871
SCANS=11388
39.017143	220.266541
41.032661	275.731049
43.012123	1780.531372
55.014214	370.693695
55.050392	645.308594
57.029865	424.073761
65.035881	188.521606
67.051193	1792.835938
69.030518	622.956482
69.067429	1245.217529
75.041359	243.916031
77.036537	3999.918213
79.051987	2683.713135
81.06839	1735.552368
83.048019	319.556549
83.084061	423.04718
85.062752	203.052322
91.052353	4564.63623
93.068443	3093.885986
95.049065	612.276489
95.084091	3982.602539
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103.052727	398.729614
105.032295	15579.308594
105.045097	194.741928
105.068832	4283.435547
107.047714	687.879944
107.084427	7300.854004
109.06324	717.250427
109.100212	4015.165039
111.080139	311.072968
115.053703	801.40625
117.068886	1096.125977
117.075417	196.341537
119.084702	6068.738281
121.064117	8960.150391
121.100258	2995.131348
123.042839	1809.184448
123.079773	2836.588135
125.058739	393.058319
125.094055	373.164154
128.061539	760.680908
129.068924	999.536011
131.085236	3288.53418
132.055695	250.043869
133.064407	756.386047
133.100494	2070.176025
135.080048	7252.45459
137.096329	1963.71167
141.068588	946.46936
143.085251	2287.382812
144.056396	654.299255
145.063812	2082.581299
145.101044	1979.658691
147.079956	14204.796875
147.091049	194.804321
149.095749	2154.972656
151.074539	218.266983
153.091125	984.733398
155.085159	666.174622
157.064514	385.605896
157.10144	1481.311157
158.07225	1058.093506
159.080093	5191.768555
159.116699	315.387146
161.059021	661.677734
161.095963	3357.382324
163.075851	454.189453
163.111237	209.221863
167.085556	440.291229
167.105255	472.718231
169.067062	352.033142
169.100983	294.608856
171.080093	6528.228027
171.117203	471.49234
172.085815	379.587219
173.096024	3209.796875
175.111084	477.031219
177.091522	415.563721
178.07695	464.539581
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181.102219	250.516708
183.079651	830.215759
185.096664	3231.489746
187.075684	3116.445557
187.111526	505.807007
189.092804	369.705902
191.086182	237.4207
193.100952	428.195038
195.0802	351.560791
197.096054	1588.166748
199.074951	124.400131
199.113419	496.875244
201.090851	450.600922
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211.112137	1326.708496
213.091934	205.255371
213.127228	1126.988037
215.104568	226.710922
219.116165	269.36203
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223.112289	2222.962646
225.089096	186.616913
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231.115311	252.006805
233.096024	162.335129
235.113022	919.337952
236.119202	199.147003
237.127686	860.504761
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240.116409	107.265747
244.123703	240.74826
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253.158752	982.597839
257.131134	232.455276
258.1409	279.866943
259.111328	435.69397
261.127625	1113.242798
261.164917	361.472839
263.10675	394.332214
263.142944	2796.455811
272.118073	300.007355
274.137115	778.934937
276.154022	791.09021
277.122833	292.967285
277.158508	2574.389893
279.138458	388.093201
279.174774	10725.501953
281.154877	444.444305
286.138031	534.078247
289.15802	1548.723633
290.132294	608.658325
291.17337	2033.850464
295.169037	582.511047
297.184174	361.226654
301.157837	1198.898315
304.142883	499.325439
307.169891	1180.330322
309.186127	351.889435
319.16864	1740.723755
324.170074	168.046036
337.178802	1417.715088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222872
PEPMASS=449.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21
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INCHIAUX=CZPILLBHPRAPCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222872
SCANS=11389
77.035713	370.062225
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104.047974	229.909683
116.048248	752.015686
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127.053513	407.062164
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129.069077	7025.31543
129.084213	100.049599
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141.05629	247.356812
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154.06488	868.761841
156.043854	3036.263916
156.061325	96.864532
156.080154	34597.679688
156.095322	137.696533
156.869125	51.60178
158.096634	1884.477173
170.09671	750.093384
171.10257	195.506317
174.050354	94.0
184.076065	157398.390625
184.092224	3909.493408
184.11113	43.438934
184.170807	19.122133
184.200653	17.8416
184.702438	64.75573
184.855637	15.638044
184.991455	86.846046
185.180771	40.374107
185.314529	25.04071
185.363693	16.954844
185.604294	41.886757
185.887421	46.443378
196.075394	86.479645
198.093674	244.397522
219.103989	90.728355
220.990021	70.886757
221.010468	92.004448
221.066513	62.488537
221.09079	198.74614
221.107559	78415.609375
221.126419	493.53421
221.134216	95.58651
221.151138	14.918577
221.5495	58.651379
221.982864	16.796444
222.091171	235.243561
222.19931	15.918577
223.007751	31.244268
223.124481	97.601776
237.102371	624.715881
239.079697	59.511463
248.106262	69.194664
248.118134	3672.205566
249.101868	17983.695312
293.108948	158.634888
301.13501	182.697235
329.129425	209.270935
360.146271	190.501877
388.181702	319.620544
431.187103	535.528992
432.189423	184.493179
433.169678	125.809776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222873
PEPMASS=370.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACTISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12
INCHI=InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3
INCHIAUX=QAHRRCMLXFLZTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222873
SCANS=11390
42.042057	37.448647
56.054436	542.853821
70.031921	150.110733
72.081757	29.457747
77.040688	53.075912
84.060883	51.321827
84.08213	22313.123047
84.090584	198.364471
84.101616	36.129078
84.533234	29.673624
85.080139	139.670944
91.055992	259.869171
98.084572	83.703636
103.054565	247.160568
105.033447	176.094727
114.126343	42.130383
115.053558	439.807953
117.055466	56.59156
117.069839	1188.067871
117.077766	42.124046
125.104759	134.343857
127.054115	789.252869
128.062012	1913.485474
130.064606	823.100647
130.070572	145.546005
131.084991	168.603851
132.043228	52.831467
137.10701	42.16357
141.069244	929.016357
142.063065	40.654594
143.072342	2009.643921
143.08548	1611.331909
145.063446	451.683228
153.057449	344.833618
156.081192	98.039871
157.088211	322.278961
158.058548	67.529625
158.096161	5140.536621
158.111679	114.540123
159.080688	80.374123
160.076401	158.678207
162.091629	580.914856
167.073639	521.494812
168.080338	6759.055664
168.638046	47.007324
169.064621	112.262207
169.078171	92.573753
172.067947	33.486446
186.036438	12.843577
186.09111	26304.035156
186.103424	222.833679
187.105484	12.531525
187.598877	18.161337
204.138458	526.705383
228.134415	129.91951
228.139999	542.806091
244.169495	330.605499
246.182556	98.193848
269.146088	66.712494
269.164642	32119.890625
269.176727	43.090946
269.184052	97.857803
270.157471	133.310837
270.435944	32.907276
271.164062	36.801025
271.276459	34.917442
328.237915	82.737564
370.284088	961.812073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222874
PEPMASS=440.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1
INCHI=InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
INCHIAUX=RJKFZZBPTCGMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222874
SCANS=11391
141.070786	94.885368
151.052658	187.814316
152.061966	5350.64209
153.06926	278.98291
165.069672	4287.692871
165.084335	138.178146
167.085327	42074.507812
167.093964	79.146339
167.101639	344.196503
167.115646	25.113449
167.749802	11.942259
168.050201	15.684312
168.250061	27.058533
168.320435	21.395704
168.400177	24.049225
168.980453	10.72135
169.064316	100.349365
190.13446	63.97575
247.158417	32.236824
413.233612	506.660767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222875
PEPMASS=451.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leniolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1
INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)
INCHIAUX=MWKYMZXCGYXLPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222875
SCANS=11392
23.385479	11.0
57.038689	91.0
70.068161	311.0
80.052124	106.0
122.071793	121.0
124.084236	157.0
124.089485	83.0
124.096481	105.0
163.098038	107.0
174.102951	54.0
175.107422	88.0
191.128647	284.0
247.157196	321.0
451.206512	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222876
PEPMASS=465.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 204448 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1
INCHI=InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
INCHIAUX=JKYJSFISYHSNOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222876
SCANS=11393
42.04232	296.707336
56.054314	145.317001
70.067993	162.455002
77.040558	94.517212
79.055199	99.071442
89.039673	98.508194
91.05529	535.979797
92.063446	249.995453
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101.040764	57.276611
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108.056427	658.261292
115.054749	77.534035
117.059456	142.88913
117.064728	41.811802
118.041679	189.615189
119.048676	1616.638916
119.055634	149.336746
121.064758	933.70282
121.088165	71.322487
129.045944	80.631516
131.049286	1256.450317
131.07254	53.229355
132.080872	582.110229
133.064896	157.376556
134.061462	24.499949
134.096146	440.865234
134.103958	78.270081
143.071976	58.636196
145.064438	89.815689
147.068985	229.743851
149.061768	38.189297
149.083694	1837.357422
158.976059	6940.468262
158.985809	62.754589
158.99498	48.833843
160.074112	677.362671
160.109695	131.208115
160.973877	1734.595215
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162.09227	660.998718
174.093842	42.425823
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188.108109	114.460701
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189.116165	42.001011
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221.014542	67.308594
248.128128	2536.702393
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249.137878	65.746544
335.046326	166.56723
366.063599	72.493011
368.063019	85.634308
394.007019	10.810616
394.060089	16457.408203
395.08432	88.155617
396.057373	6063.147949
397.259064	22.805931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222877
PEPMASS=482.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=515141-51-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222877
SCANS=11394
41.047928	306.320618
42.041992	303.099976
43.050079	433.072601
53.043613	35.41563
55.05954	1161.518799
56.054516	4770.80957
58.069313	284.26416
69.072655	765.513611
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70.068008	8904.413086
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71.070518	144.826492
71.082306	89.036613
71.087425	131.843811
72.083832	80.434479
79.056496	47.358437
84.082245	3990.450195
84.089844	78.773819
85.339737	17.957016
91.054733	137.923691
93.036186	51.808445
96.081322	507.872681
98.083015	69.911949
98.097023	18377.816406
98.105988	227.854202
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111.044823	154.298294
120.055153	73.311089
121.065071	219.530182
149.060272	268.538971
244.993225	44.038792
355.031708	136.626816
380.035583	25.250132
381.048218	164.65654
382.017792	72.229584
383.025604	499.774139
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396.030762	214.120987
411.056519	850.523254
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440.082214	43.868847
450.100464	97.778778
453.126251	72.120102
480.120483	90.824959
481.115051	40.705673
482.130127	4908.352539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222878
PEPMASS=493.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lurasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
INCHIAUX=PQXKDMSYBGKCJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222878
SCANS=11395
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120.08091	4752.654785
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160.021393	33.638195
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177.048218	4087.693848
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343.237396	52.702221
491.246094	120.380074
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493.610382	26.846859
493.856873	46.298252
493.986298	19.616413
494.002777	16.267109
494.139832	33.638409
494.22702	55.667225
494.244415	91.010704
494.464966	17.708611
494.573395	23.132004
494.603333	28.330601
494.729736	23.120628
494.802887	17.408712
494.973663	24.181856
494.992096	16.217056
495.034027	17.990431
495.215851	22.268276
495.245148	135.173981
495.789215	18.832741
495.820465	18.425022
495.865234	17.406559
495.901459	21.569248
496.253174	29.338444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222879
PEPMASS=497.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BETAMETHASONE BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO
INCHI=InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3
INCHIAUX=SOQJPQZCPBDOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222879
SCANS=11396
43.0261	463.370178
55.0228	203.096893
55.059467	247.625519
67.057129	518.941772
69.0364	257.897797
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91.055481	1174.854126
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95.086555	1723.467407
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105.03376	5403.95166
105.045021	186.0634
105.070267	1603.539551
107.048553	165.844818
107.085648	2630.105225
109.064667	185.830566
109.101639	1697.797241
111.0438	90.161049
111.07914	146.829147
115.05336	219.042648
117.069717	601.932068
119.085457	2145.669434
121.064987	3850.751221
121.101135	1251.707886
123.043556	605.806946
123.080215	1208.116577
123.117577	89.396538
125.095177	214.088318
128.062515	517.089905
131.084686	626.437439
132.05661	111.923912
133.065414	334.269257
133.101089	543.969055
135.080246	3167.294678
137.095795	895.743408
139.074585	133.587708
141.068573	198.156418
143.084747	912.670227
145.065536	430.240387
145.101089	529.360657
147.080078	5654.464355
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149.095642	807.268188
153.0905	543.209106
155.085648	176.692947
157.065598	110.928215
157.100845	491.238647
158.072174	333.727051
159.080429	2574.702881
161.057922	194.988144
161.095886	1466.452148
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165.067963	121.609169
165.087189	179.050873
167.10704	313.466705
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169.099152	94.252296
171.080322	2845.729004
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173.095673	1792.71936
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185.095276	1091.497559
187.075714	1598.012573
187.08287	192.704498
187.11142	335.192078
189.071121	106.347351
189.092209	227.09903
191.087387	136.869934
191.10498	113.595673
193.101608	176.731476
195.080048	183.310699
197.09407	535.847717
199.112228	269.405975
203.109299	105.982056
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209.095871	557.6203
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233.096085	144.093704
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237.126541	543.188416
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239.14502	288.032928
241.159607	134.097794
242.108673	121.979111
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248.118286	357.644287
249.09259	53.400589
249.127747	684.829712
251.142654	338.152405
253.119492	90.938644
253.159592	464.730408
259.112488	123.792389
261.128052	506.527466
261.16687	212.731415
263.107056	108.651558
263.143127	1228.096436
267.172729	115.633804
272.116272	177.82196
274.13559	130.331833
275.141541	514.125977
277.114136	92.139366
277.124664	170.405685
277.158325	1633.196777
278.176727	100.277878
279.137909	323.327515
279.174591	5815.611816
281.155731	114.121941
281.190063	124.347595
286.136169	247.635956
289.156525	812.0672
290.13092	126.914444
291.173492	1719.344238
294.161163	120.042778
295.1586	71.518547
295.170471	493.592255
301.158875	864.045288
304.144653	97.569824
306.162689	206.716415
307.168488	700.008423
309.183502	482.487518
311.162506	89.921913
319.16864	830.191895
325.180054	116.795105
337.17926	707.637756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222880
PEPMASS=555.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7081603 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222880
SCANS=11397
43.063133	140.154449
55.023064	739.084534
55.059711	706.50415
67.058182	186.302689
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73.013596	1013.464844
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105.070076	388.325775
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297.153229	628.852356
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309.162598	145.982956
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317.15387	997.549561
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327.140259	172.401505
337.161285	868.120544
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351.195953	141.767578
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371.202881	463.611542
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391.2005	84.028526
409.221161	881.651794
445.146515	38.232712
555.201721	178.034424
555.224243	5942.185547
557.237305	150.763641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222881
PEPMASS=421.974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL285278 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O
INCHI=InChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25)
INCHIAUX=GLLLSFSHYFLEMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222881
SCANS=11398
59.000328	139.873291
74.009148	87.477104
101.01725	10685.411133
101.031914	151.047409
103.012695	151.77562
213.985794	55.11393
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265.974426	82.279793
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279.954803	58.203697
301.958221	9207.018555
302.983276	60.108032
303.9552	2880.809326
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319.026062	58.620705
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321.964447	19333.792969
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322.004913	19.525576
322.017334	17.598164
322.027344	42.26479
323.777252	37.689751
323.948639	109.667206
323.961243	6305.549805
323.98642	55.920574
325.952972	42.344707
330.011932	267.767029
339.97876	182.58815
350.021698	1965.896729
370.979858	35.571987
385.995758	258.930115
387.993988	118.530235
403.9599	201.1978
404.94342	77.004333
421.975006	1088.148804
423.969421	715.094788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222882
PEPMASS=315.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gastrosedol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
INCHIAUX=VMXUWOKSQNHOCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222882
SCANS=11399
42.042179	322.970001
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176.048615	3604.272217
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196.067963	77.466095
223.092529	76.328033
224.098221	554.975708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222883
PEPMASS=502.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29)
INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222883
SCANS=11400
56.968742	129.0
58.070316	153.0
187.960892	96.0
230.102127	37.0
302.089874	334.0
373.174774	102.0
415.129822	45.0
417.139648	156.0
417.153839	1107.14624
418.532013	12.0
501.725708	12.0
502.207306	2415.913818
503.260742	81.0
967.729858	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222884
PEPMASS=480.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29)
INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222884
SCANS=11401
42.042305	964.145203
56.054516	739.81189
58.037769	143.722977
58.062641	80.522568
58.070034	85478.171875
58.078747	1528.723511
58.135155	35.448009
58.290718	254.79924
58.295471	181.460159
58.530308	36.690128
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71.038132	77.447357
83.06237	88.081947
86.054245	70.067307
86.061661	1333.733154
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128.070343	91.908722
144.065598	96.85434
149.063538	124.503937
189.078186	36.791599
192.093933	97.452225
238.101624	35.153255
274.134186	79.283913
280.108185	205.103241
334.146973	297.737885
335.152344	791.102539
349.169983	68.162636
353.162354	214.630478
377.160553	554.731506
395.172089	1186.860474
436.236511	110.469551
480.22644	8023.219727
480.252502	100.484558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222885
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222885
SCANS=11402
65.042007	917.509644
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80.052261	281.212158
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162.066284	79.580635
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164.070374	1106.747192
165.055893	205.185944
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180.06665	80.863472
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207.112595	720.183167
294.139587	223.697159
294.149323	4034.201904
294.161652	159.162384
311.165649	94.608376
311.176514	626.372864
311.185272	44.388481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222886
PEPMASS=403.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AHYHTSYNOHNUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222886
SCANS=11403
44.05724	500.954041
45.04203	30.198713
55.06028	62.156284
56.054276	2434.092285
58.801987	17.147705
67.057083	91.421478
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102.055603	4979.393066
102.066742	35.83189
102.109322	21.501932
103.047768	24.443085
107.086174	436.312714
115.054207	42.173512
117.070015	7839.780273
117.080414	97.263115
117.086159	48.889862
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124.112099	4406.777832
124.124481	67.132607
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134.095978	2062.479248
135.080826	56.499348
142.122482	14.567887
144.081238	174.971359
160.111816	2439.955811
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170.108414	18.352661
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171.14238	16.510265
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188.108032	98.69059
196.133331	32.626854
206.117935	7026.79541
206.129807	34.276203
207.116196	164.564636
357.211517	128.62413
357.218262	39.867931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222887
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2
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INCHIAUX=YAQKGZXXQNKEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222887
SCANS=11404
39.032337	80.359245
42.042019	92.534805
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44.057545	565.752075
57.050194	103.926933
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286.078308	91.650497
288.365112	11.467596
295.100769	57.879997
313.110291	2822.681152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222889
PEPMASS=461.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0941 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KJSGTWFWVTYPFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222889
SCANS=11406
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461.148529	2153.688965
462.161346	30.584835
463.173035	67.516205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222890
PEPMASS=556.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rociletinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1
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INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222890
SCANS=11407
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558.387512	11.911394
558.657715	62.290886
559.785156	12.456408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222891
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trestolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12
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INCHIAUX=YSGQGNQWBLYHPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222891
SCANS=11408
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189.127609	46.258324
197.130096	52.455929
199.145828	238.024933
201.162598	53.002331
211.146637	64.506851
217.157806	54.132271
227.17868	22.94792
229.159653	21.813961
253.191055	199.716553
253.198593	84.435402
271.2052	276.82785
289.217743	451.350861
290.22464	23.855154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222892
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222892
SCANS=11409
43.014416	49.881504
43.026283	2431.190674
59.053436	1185.638306
93.070427	85.184921
107.049843	292.976013
121.065582	148.399094
135.079666	189.774826
149.060928	290.60498
156.985443	516.68811
156.995956	151.750717
161.059143	573.924988
177.090805	4474.600098
177.109497	14.154484
177.188904	25.578941
201.091995	133.460968
219.102264	311.455841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222893
PEPMASS=419.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOFEPRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
INCHIAUX=SAPNXPWPAUFAJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222893
SCANS=11410
125.015022	3024.047607
127.012482	91.49633
131.072739	452.832916
166.037628	51.646027
166.043732	223.307114
168.056976	674.018616
170.053879	117.078995
193.088257	513.662476
196.052658	1818.465088
198.051514	243.577072
208.111542	792.806946
224.084259	1351.881348
226.080246	180.463058
236.145248	146.589813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222894
PEPMASS=379.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abafungin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1
INCHI=InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
INCHIAUX=TYBHXIFFPVFXQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222894
SCANS=11411
55.033485	105.269608
56.054478	353.734558
58.069637	3673.917969
77.040512	1062.707764
83.06176	453.972961
91.055283	1013.940125
93.070869	1100.118652
95.050491	120.547791
102.047485	320.25116
104.050949	134.834534
105.044533	80.988571
105.070328	685.913208
107.048943	176.707535
117.057381	209.405182
118.040733	75.530655
121.01075	1325.202393
121.064987	3104.253662
125.081909	1489.724731
132.067444	123.553505
134.017853	513.4823
142.040192	226.470093
149.005173	2574.944824
149.028015	797.352661
149.043121	75.353767
162.04744	142.06131
189.046127	96.634804
209.098572	651.832825
221.04512	56.353767
222.104111	2535.039062
253.069458	129.118439
255.084045	1001.53656
258.093231	181.901566
280.073059	88.087013
297.104431	358.13974
307.089417	132.559219
309.105713	793.142822
322.099823	2114.874023
336.123993	111.005714
337.116058	83.649086
337.137543	2165.732666
339.129608	145.295319
379.158508	18857.738281
381.69101	27.356625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222895
PEPMASS=449.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)
INCHIAUX=CZPILLBHPRAPCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222895
SCANS=11412
91.054848	176.709961
102.034439	79.373039
104.048294	118.304451
116.063942	173.417557
118.065559	165.859177
128.050507	222.008392
128.062607	648.577576
129.069382	1576.38623
141.05957	221.978302
143.060089	612.653381
146.05896	1134.608765
154.065109	142.008392
155.073547	206.534302
156.043549	972.776062
156.080551	9558.530273
158.095459	875.077148
170.09549	273.53302
184.050583	107.743782
184.075409	49213.230469
184.09256	353.659424
184.108765	19.080627
184.479767	10.614922
184.77771	77.411537
184.864029	64.651039
185.275497	29.373041
186.061401	25.913353
192.079788	154.164902
221.107361	24125.046875
221.883575	11.385078
221.933609	38.901314
222.091522	144.197372
223.147797	17.776176
237.101898	322.129883
248.118652	1514.496338
249.102692	6213.243164
292.108643	183.814667
388.180206	139.737686
389.186523	76.292412
431.186218	211.934113
432.19339	59.955486
449.195007	85.752098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222896
PEPMASS=370.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACTISOMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12
INCHI=InChI=1S/C23H35N3O/c1-17(2)25(18(3)4)16-14-23(20-11-7-6-8-12-20)21-13-9-10-15-26(21)19(5)24-22(23)27/h6-8,11-12,17-18,21H,9-10,13-16H2,1-5H3
INCHIAUX=QAHRRCMLXFLZTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222896
SCANS=11413
55.017715	33.127609
56.049164	252.787231
72.081299	41.778427
77.03746	79.194801
84.043869	82.562584
84.080521	20551.314453
84.09156	139.457031
84.601364	15.442267
85.075401	70.920853
91.053864	208.142899
103.053932	149.329803
105.032295	135.39711
114.125946	70.503899
115.05365	540.422852
117.069481	1348.748047
127.053719	683.203491
128.051056	66.23584
128.062073	1227.441772
130.064896	795.438293
130.078888	80.291763
131.04892	65.415787
131.084808	191.805908
133.064972	81.89257
137.107254	47.678886
141.070511	888.826416
142.061325	194.804276
143.072235	1852.784546
143.085205	1645.848999
145.065872	84.668808
153.056854	141.427322
155.048767	55.951118
155.06163	172.04184
157.088394	201.846924
158.055893	86.396515
158.096497	5416.728516
158.601868	18.181303
159.080383	241.037628
162.090027	363.293488
167.072754	597.071777
168.080429	7031.780762
168.097656	53.476562
169.064392	91.153961
169.11116	67.72496
171.0681	386.040253
186.023102	44.021961
186.091095	25103.410156
186.11113	115.086174
186.463531	23.874586
186.928162	23.344847
186.966843	33.316662
186.986893	33.543201
187.113632	86.890015
187.35463	29.450726
188.074554	66.947433
204.131592	87.199753
204.138443	457.373016
228.138855	656.9729
244.162384	138.073853
244.1698	194.509735
246.186523	108.079391
269.165009	28845.804688
269.186127	35.014397
270.185516	50.853508
270.230743	52.70203
270.915375	24.8351
271.144165	29.160412
370.284424	920.31958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222897
PEPMASS=465.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 204448 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc(Cl)c(Cl)cc1)C(CN1CCCC1)c1cc(OCC(=O)O)ccc1
INCHI=InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
INCHIAUX=JKYJSFISYHSNOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222897
SCANS=11414
42.034161	199.157608
56.049908	114.918213
58.029079	75.58551
70.06498	356.566437
77.038467	201.804565
79.05484	70.126762
84.080902	124.800743
90.047005	227.826859
91.053719	357.739899
91.058052	63.640335
93.069702	115.58297
95.048775	118.238701
96.080185	290.179321
101.039375	116.438652
103.054123	618.471558
103.066391	20.484596
105.068855	170.290054
108.056015	474.985992
117.069855	141.038818
118.040558	298.33902
119.048775	1278.983887
120.057503	167.716888
120.079185	310.220917
121.064232	1119.466064
129.046509	77.828514
131.04805	894.3526
131.073593	69.759911
132.08049	594.865112
133.064178	377.583862
134.096512	401.364532
144.079971	81.953041
146.059372	50.777065
146.096664	111.912903
147.067261	184.582947
149.08342	1669.542114
158.976349	7093.398926
158.984665	108.078972
160.07489	985.331116
160.111588	261.748596
160.972794	2377.92041
160.986298	37.602901
160.994278	46.423233
161.12117	86.425835
162.091522	974.683716
174.09256	120.259308
177.054535	240.624786
189.11499	443.090698
189.125381	64.629089
190.085648	304.705139
190.115723	39.936436
193.072327	29.889275
200.003662	134.946472
208.096954	13943.19043
208.108337	58.94072
208.114761	67.136963
208.873779	14.219088
209.082306	12.308741
209.110458	47.856388
218.007919	41.17767
218.017181	104.840736
248.128601	2883.00415
250.071976	20.869175
259.008362	53.642815
335.047363	114.417633
366.06543	50.93507
394.019592	25.522467
394.060791	18993.048828
394.083832	247.33519
395.695526	10.453648
396.058533	7397.852051
396.412048	12.500683
397.772919	17.108755
465.138702	73.296745
467.136414	25.614573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222898
PEPMASS=482.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=515141-51-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CCCC2)ccc(-n2cnc3c(sc(-c4ccc(Cl)cc4)c3)c2=O)c1
INCHI=InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
INCHIAUX=MWULMTACIBZPGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222898
SCANS=11415
41.02634	49.36348
41.03838	120.984268
42.033524	242.641068
43.041313	318.022247
53.039165	165.077133
55.054119	1717.111938
56.021656	13.898669
56.049313	4422.346191
58.06543	264.428436
65.037231	78.03495
69.057289	60.65733
69.06955	545.472778
70.064819	9502.915039
70.074905	122.705582
82.065819	72.533722
84.080475	4871.380859
84.089706	68.09745
91.053825	26.258032
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96.080345	584.3172
98.096138	17045.900391
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99.092529	88.063522
99.104973	88.121376
121.064743	237.096588
139.038864	66.781639
149.059052	195.097717
244.996918	42.070072
380.02594	29.170383
383.026001	374.932007
383.039398	29.339643
411.05191	113.695076
411.058746	579.24585
480.115845	65.778336
482.130859	5037.210449
482.173401	32.225391
483.161102	28.489986
484.529175	24.068855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222899
PEPMASS=497.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BETAMETHASONE BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccccc1)C(=O)CO
INCHI=InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3
INCHIAUX=SOQJPQZCPBDOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222899
SCANS=11416
43.01791	999.354553
55.018326	298.565094
55.053867	677.702087
57.033237	399.958435
67.054329	954.950317
69.033508	238.007919
69.069557	608.386536
71.047913	137.857498
77.038254	1776.922119
79.054153	1366.320312
81.070312	489.661774
83.049065	104.669189
83.085426	320.529785
85.06498	94.869881
91.053726	1428.444336
93.069992	1927.172974
95.048134	477.105286
95.085388	2326.656738
97.065346	242.324844
103.053795	119.601334
105.033264	6555.92627
105.041969	197.691696
105.046669	114.862373
105.069435	2108.660645
107.049919	234.659698
107.085487	3478.903809
109.064934	485.782837
109.101295	2241.13208
111.080353	164.308609
115.05481	305.721527
117.069901	775.205566
119.085609	3533.781738
121.064484	4143.554199
121.074493	100.1269
121.101357	1935.846436
123.044067	791.271484
123.080345	2269.635986
123.117455	132.8759
125.061096	153.484116
125.095116	264.161285
128.061539	597.171143
130.079224	171.706726
131.050232	166.625076
131.085159	1296.014282
133.064209	285.350708
133.100586	887.54364
135.080154	4011.657959
135.089905	98.445183
135.116516	96.214981
137.095184	872.53302
139.075668	207.398392
139.113571	83.170563
141.070419	207.214523
143.08577	1102.428223
144.058075	111.63298
145.064072	881.23114
145.100693	696.987793
147.080597	6927.084961
149.096161	1473.706543
153.091339	528.134155
155.085358	278.395538
157.101257	411.871063
158.071167	515.170776
159.080154	2724.859863
161.058838	184.286026
161.096298	1486.340942
163.074615	146.943359
163.112869	111.451248
165.087891	114.300529
167.082733	155.221481
167.10582	603.952271
169.099304	190.111694
170.06955	110.942062
171.080536	3686.992188
171.116486	357.562622
173.096191	1951.82019
175.075104	110.181374
175.112427	297.976166
177.091736	312.048309
179.085144	149.686066
181.100571	143.437912
183.081161	251.975372
185.09581	1775.737671
187.07605	1801.589233
187.090332	86.295845
189.089249	109.224503
189.127716	167.697952
192.095703	74.607552
195.080963	112.242004
195.11882	172.746155
197.096802	371.908142
199.110397	482.079163
201.127777	84.466255
203.108124	253.386002
205.101761	166.831131
209.09491	596.641113
211.110519	588.83252
213.128387	586.552124
221.095795	780.287109
221.133133	92.204628
223.111908	1520.567383
227.105682	198.204544
233.097717	176.4711
235.110519	550.376831
237.126678	464.560638
239.10556	485.517273
239.144028	373.904999
241.121841	248.515778
246.104065	158.856918
248.118973	458.161255
249.128967	733.160217
249.160889	154.614594
251.144211	402.024658
253.159363	460.863098
259.110321	145.477997
260.118683	345.739319
260.156586	108.965912
261.127167	565.998596
261.163757	152.596039
261.169708	102.001877
263.106781	164.451767
263.142395	1649.337524
264.150787	167.819855
267.138275	157.993637
267.173767	269.043152
272.121521	101.712784
273.163757	95.615753
274.134155	344.442535
276.149719	574.262756
277.122284	102.549614
277.159332	1823.744385
279.138062	290.118042
279.174591	5960.289062
280.16861	213.874924
286.134308	360.483795
289.11969	122.393478
289.150116	97.65889
289.158447	978.436768
291.174316	1213.768799
294.160767	105.940353
295.16806	555.83783
301.15918	849.506104
304.146637	208.596893
306.162598	160.041138
307.172363	722.790039
309.186798	392.242737
319.168304	1363.473877
325.182343	128.710342
337.180084	532.745728
355.191498	125.448112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222900
PEPMASS=555.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7081603 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)SC2CCOC2=O)O1
INCHI=InChI=1S/C28H36F2O7S/c1-4-5-22-36-21-12-15-16-11-18(29)17-10-14(31)6-8-25(17,2)27(16,30)20(32)13-26(15,3)28(21,37-22)24(34)38-19-7-9-35-23(19)33/h10,15-16,18-22,32H,4-9,11-13H2,1-3H3
INCHIAUX=YITRWOBFOQPHCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222900
SCANS=11417
43.017731	165.976608
53.038746	113.849815
55.017517	773.338196
55.054085	550.997986
57.06995	75.283875
65.038078	140.939194
67.054466	190.501785
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73.010559	712.273071
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87.023682	136.93959
91.053825	180.709335
93.070023	408.947327
95.048523	453.501831
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97.045113	149.352997
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99.044617	404.777618
101.039375	988.501343
105.06955	735.632446
107.048248	397.480042
107.085396	385.057068
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111.044144	218.904587
111.060005	201.045166
111.081108	188.235794
113.076424	116.362411
115.055672	171.267532
116.999001	261.99826
117.070366	351.505005
119.015938	6822.973633
119.084824	138.163773
121.011383	256.103729
121.064163	840.778015
123.059258	183.22551
123.081116	189.61853
129.069214	373.817841
131.014786	184.051163
131.084839	539.127197
133.063446	190.860016
133.100769	112.303413
135.079697	464.906342
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137.076111	335.503235
139.055542	716.660217
139.076614	158.289978
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143.086304	595.512756
145.03093	183.383011
145.062897	218.132736
145.099487	146.425064
147.080719	163.982376
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155.086533	349.098999
159.080765	538.087158
161.094162	210.654724
163.09024	223.322372
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171.076904	193.394745
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173.0634	464.650391
173.075989	145.634155
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177.069183	193.973206
179.086456	301.360046
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183.099762	390.992676
183.117294	129.282028
185.095261	171.962906
187.075485	201.424362
191.091721	119.221405
195.080276	131.317062
195.115982	208.9888
197.095688	122.680832
197.132446	249.674759
199.092514	1668.489014
202.112015	111.539566
203.085541	156.945251
207.084503	108.681976
207.114197	334.717285
209.094452	163.631516
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213.12648	146.005188
215.086014	139.662781
215.107635	105.003464
219.11763	341.903015
221.095062	88.478546
221.135117	83.81218
223.109009	191.133682
223.148163	133.684387
225.126007	268.152466
227.089813	160.682343
231.116638	106.609924
233.132645	395.94342
235.114227	297.590912
237.127762	814.123474
241.158249	266.062042
245.134583	266.147736
246.101334	158.414703
249.126282	133.393112
251.143372	819.318176
253.12059	297.355591
253.136688	80.29882
257.133331	402.920593
261.128143	421.313721
263.14325	237.244797
265.139893	162.220581
267.116821	165.574036
269.155487	386.355286
271.150299	588.850525
273.129395	361.635162
277.140533	127.415878
279.138062	1007.18103
281.134491	233.268494
281.154694	163.247299
282.131744	114.000237
283.148285	261.213806
289.160309	422.76297
291.141479	135.184814
291.158173	317.184326
293.135803	196.889252
297.148682	541.966614
299.136566	128.571487
299.14502	1582.351685
300.144379	181.804138
309.131439	143.247116
309.165863	159.518585
317.155945	1244.433105
319.152039	694.489868
327.134094	146.092865
329.193115	148.987457
337.158997	480.441833
347.178314	121.066338
371.200623	334.154877
389.211823	523.901611
391.198303	152.511795
391.204559	123.006172
409.219849	821.608704
417.154388	113.964066
443.152527	125.879814
555.222534	6343.412109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222901
PEPMASS=421.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL285278 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccs1)c1c(C(Cl)Cl)[nH]c2c(cccc2C(F)(F)F)c1=O
INCHI=InChI=1S/C15H8Cl2F3N3O2S/c16-12(17)10-8(13(25)23-14-21-4-5-26-14)11(24)6-2-1-3-7(9(6)22-10)15(18,19)20/h1-5,12H,(H,22,24)(H,21,23,25)
INCHIAUX=GLLLSFSHYFLEMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222901
SCANS=11418
101.016479	11077.558594
103.012024	89.277596
245.969498	934.265686
266.987	138.217148
279.956604	114.426041
301.958466	10465.34375
301.98175	96.218391
303.955536	2283.659424
319.967834	474.771637
321.96463	22221.166016
323.802155	68.249321
323.961792	8114.98584
323.97641	73.885948
330.01413	295.681427
339.975281	99.413864
350.020172	1917.72876
351.01709	141.299667
385.995422	551.675598
403.96347	137.142929
421.975861	988.960632
422.988525	34.435959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222902
PEPMASS=315.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gastrosedol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
INCHI=InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
INCHIAUX=VMXUWOKSQNHOCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222902
SCANS=11419
42.033833	275.068573
43.018097	111.635574
44.049324	358.251801
44.979939	50.631405
54.033657	86.647942
55.019672	49.893845
55.041641	415.737946
56.049503	1021.604004
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58.064651	315.171356
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60.002457	119.847443
61.010555	1094.620728
68.04882	315.141907
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101.016434	69.360962
101.028839	419.437653
101.95945	29.29417
102.024498	273.344025
102.037094	9741.232422
102.046158	172.059464
105.057137	115.137512
106.065674	216.685059
107.049103	1743.705811
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108.080833	348.078674
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110.066063	95.590157
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123.026161	77.639603
123.067154	199.866074
123.091484	67.501778
124.075348	459.751617
125.00528	9683.239258
127.003326	98.021942
129.049042	174.786301
130.055344	8139.04248
130.067307	75.554413
131.052536	89.668068
132.045105	671.698608
132.078568	73.688156
134.083572	212.197998
135.091248	1125.323853
136.074951	75.963463
138.037399	123.748375
138.090424	187.17218
144.076614	140.6772
145.042114	81.466209
146.061783	118.656075
146.084244	63.46067
147.02243	112.889404
148.075317	1530.906128
149.081696	59.696442
150.035583	72.660179
151.022263	337.068359
153.036667	495.615204
154.054626	125.32003
163.086136	356.449768
163.121857	101.499123
165.102142	817.808533
167.063339	266.242249
170.063492	254.467087
176.048431	4004.772461
177.046234	101.509048
177.101944	1076.22998
178.028046	102.297386
178.033478	135.632706
178.041	59.185482
181.0784	876.297485
191.117706	1510.739258
192.046707	355.159515
207.094055	57.366493
209.074661	37.422199
223.08992	100.842659
224.097351	874.650146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222903
PEPMASS=480.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29)
INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222903
SCANS=11420
42.033905	640.918823
56.049297	1127.737427
58.024914	136.818451
58.06506	74859.390625
58.074097	1942.171997
58.246143	46.191082
58.496044	25.076431
58.766056	42.366245
59.062668	221.921997
86.060028	1238.03186
86.068008	125.070122
128.070618	130.961777
177.082672	89.855095
192.091583	119.885353
280.108521	214.143326
335.151947	549.603699
395.172882	1105.130005
480.225128	4457.405762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222904
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(C(=O)COC(=O)CN(C)C)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C22H30FN5O6/c1-15(29)24-11-17-12-28(22(32)34-17)16-4-5-19(18(23)10-16)26-6-8-27(9-7-26)20(30)14-33-21(31)13-25(2)3/h4-5,10,17H,6-9,11-14H2,1-3H3,(H,24,29)
INCHIAUX=QCJUVAWBUTUUML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222904
SCANS=11421
58.065155	345.911194
80.046631	39.851517
302.09256	131.512772
373.166382	56.948639
417.155762	1945.144043
458.215942	76.199898
502.186523	37.934322
502.20697	3365.399902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222905
PEPMASS=440.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1
INCHI=InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
INCHIAUX=RJKFZZBPTCGMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222905
SCANS=11422
141.071014	157.889709
151.052399	360.678711
152.06163	4686.711426
165.06987	3968.018799
165.07756	91.078987
167.063828	69.981041
167.076065	178.978226
167.085236	42629.636719
167.09877	168.059341
167.104736	117.910774
167.353668	62.438423
168.040588	12.232213
168.224777	28.430494
168.286819	28.026552
168.479172	17.484236
168.781113	21.22887
169.214874	25.759424
247.156693	150.329269
413.234833	268.127533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222906
PEPMASS=462.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12460 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(C#N)N2CCN(C(=O)CNC(c3ccccc3)c3ccccc3)CC2)cccn1
INCHI=InChI=1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
INCHIAUX=RJKFZZBPTCGMAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222906
SCANS=11423
153.066071	80.543808
167.086151	2242.84668
413.235046	606.441284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222907
PEPMASS=329.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=labetalol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
INCHIAUX=SGUAFYQXFOLMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222907
SCANS=11424
53.038475	41.383915
55.054398	52.556831
63.022942	72.058975
65.038284	678.305298
65.043266	58.866646
67.054359	26.666376
67.156868	63.634888
68.997284	42.936798
77.038513	249.09816
79.054092	1428.93042
80.049652	218.093903
89.038437	148.353088
91.015961	64.468193
91.053818	31681.005859
91.065865	339.96936
91.331291	12.378441
91.746857	10.798748
91.783104	24.414633
91.979691	21.427013
91.994423	15.546931
92.049217	100.632538
92.154091	12.874462
92.238945	16.6077
94.064308	229.272064
103.054436	52.419331
105.033493	102.345085
105.056686	22.408058
105.068977	111.433235
106.065155	3042.92334
107.048752	1644.822754
107.056679	20.759836
110.059547	95.739197
116.048836	1752.17688
117.033463	288.573181
117.050117	46.667431
118.064796	335.939026
118.072617	26.145262
119.048996	260.720551
120.044182	515.666992
121.028526	48.384796
122.03701	57.46751
133.029465	68.536835
133.052139	313.023865
133.10112	126.759239
134.059692	3215.474121
134.06987	119.922188
135.043503	673.503723
135.051254	12.38942
136.075058	167.579254
144.043411	639.930969
145.027649	182.992416
147.043457	1107.424072
147.062164	26.271399
148.112045	70.600533
160.041122	118.803154
161.060043	76.88797
162.054718	15688.40625
162.064697	71.686089
162.07016	78.889519
162.280411	19.448896
163.032745	18.709709
163.038773	114.718475
163.069946	63.313774
163.233551	16.118399
164.064438	40.769581
164.070999	937.619873
165.055557	256.77713
179.081635	1203.189453
190.085617	1586.359131
207.112701	528.875793
223.074249	24.554516
252.103455	58.516678
294.148102	3721.265137
295.140961	79.448959
295.366211	11.929288
311.175323	815.016663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222908
PEPMASS=425.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trandolaprilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=AHYHTSYNOHNUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222908
SCANS=11425
102.055946	20.608555
134.094788	40.07325
192.101196	190.607178
206.121002	18.573261
228.098358	137.926849
274.100861	31.093025
274.107361	126.002274
425.201691	19.2342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222909
PEPMASS=403.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trandolaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=AHYHTSYNOHNUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222909
SCANS=11426
44.049667	749.225464
46.027916	43.811092
56.049305	3326.239014
65.037697	77.455009
74.023453	2204.781738
79.055023	277.399414
81.069862	215.489777
82.06498	83.262733
84.043221	132.581436
91.054047	9124.732422
91.061256	73.805428
97.101059	55.306057
102.054726	4775.57959
107.084671	441.992035
115.053711	127.48455
117.06971	8490.462891
117.084114	50.555641
124.111923	4149.587402
128.065292	43.445705
134.096161	1957.63269
134.108734	33.920444
142.125229	27.24563
152.113327	10.873074
160.111877	2381.90625
170.117523	7125.901855
178.123795	199.459991
188.105881	97.696472
206.117401	7302.638184
206.130264	12.909439
206.139206	24.565731
208.165421	14.410913
357.217438	316.227417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222910
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN2CCc3ccccc3C2c2c1ccc(Cl)c2
INCHI=InChI=1S/C18H17ClN2O/c1-20-16-7-6-13(19)10-15(16)18-14-5-3-2-4-12(14)8-9-21(18)11-17(20)22/h2-7,10,18H,8-9,11H2,1H3
INCHIAUX=YAQKGZXXQNKEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222910
SCANS=11427
42.034004	419.395355
44.04953	642.860168
51.022392	75.640373
54.034309	76.375542
57.04422	134.729874
73.07486	60.730671
77.038208	513.531067
79.054054	81.896561
89.037949	217.105774
91.053955	2113.671143
98.998688	108.145905
102.046043	32.209263
103.053551	1759.780273
105.044228	74.052551
105.069168	608.595276
106.064201	397.710724
111.000839	59.95155
115.054291	1345.759766
116.048386	295.355499
117.056824	4581.066406
117.069611	1347.495361
118.067566	58.072418
119.070953	279.340393
119.085426	114.819611
125.015846	800.99469
128.064133	77.473427
129.069641	161.090973
130.065155	3400.236084
131.086853	94.219391
132.080643	1742.042358
133.089905	350.56308
139.017532	100.372192
140.026215	1117.520264
143.072769	425.119141
144.080765	2919.21167
144.090637	128.340042
144.099182	37.091953
144.241913	10.664472
145.077209	57.048912
146.060547	128.427307
146.096359	574.931152
150.012207	43.937714
151.017441	72.52861
152.026245	873.579346
154.041718	4380.207031
154.054596	68.368851
155.067078	14.606922
156.055771	99.596336
158.09491	76.023857
164.025513	35.251629
164.030228	51.99691
166.024078	45.603222
166.041977	361.84903
172.075348	90.736633
178.07782	73.734032
180.02095	2489.748779
181.052597	63.516685
182.017868	100.653198
193.087296	60.051506
204.080536	260.887695
205.090668	261.125671
207.104721	487.953186
209.119705	202.080505
215.038803	74.477997
217.092041	98.712234
218.098053	1123.396362
219.096283	196.371109
219.104065	3682.247803
219.122498	28.679024
220.114349	48.758984
221.116592	157.298126
227.049576	54.240044
231.10173	78.993355
232.101852	183.531418
232.114914	373.757202
233.117981	758.419617
234.091446	1237.122314
234.12355	23.176609
235.848358	12.518403
239.054977	45.229942
240.056976	137.381958
242.074921	188.123276
244.088165	84.97879
246.089264	83.933258
248.105682	700.551208
249.114273	1118.831055
249.131653	72.948051
249.14035	66.734734
250.147934	72.376625
252.057999	117.015099
253.05455	69.486855
254.072632	2062.160156
254.088226	66.918945
255.070358	131.753952
256.08963	823.791138
258.086884	60.050713
260.131165	84.266579
267.067474	194.330536
268.088806	441.049225
269.083496	607.61322
270.071747	38.878567
270.093903	234.27774
282.068115	183.617065
283.100403	758.00354
284.084991	1005.778687
285.115631	20632.441406
285.136444	56.556065
285.974182	28.197838
286.078827	80.176315
286.13266	83.524162
286.752747	12.23183
286.903687	15.237741
286.955078	24.206633
287.113098	1169.057495
287.12854	32.49564
295.102844	105.032738
311.091949	35.748135
313.097839	155.327774
313.110474	3327.216064
313.132538	99.7967
314.119537	24.829832
315.101288	110.72261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222911
PEPMASS=451.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leniolisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cc(C(F)(F)F)c(OC)nc2)CC3)C1
INCHI=InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)
INCHIAUX=MWKYMZXCGYXLPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222911
SCANS=11428
41.039352	77.64814
42.033676	46.195522
43.054756	79.959572
45.044582	505.50528
54.033657	51.030678
56.05069	120.423599
57.033554	531.33313
58.064552	106.709763
66.035934	55.008308
68.049339	2435.645264
69.045341	182.927292
69.05925	144.6259
70.031441	23.657768
70.064857	9038.674805
70.070625	56.516735
70.075272	76.846115
74.060188	81.024765
80.049278	217.37674
82.066063	67.451019
83.059753	58.127167
94.063698	23.251965
95.05999	1744.014282
96.080536	23.892179
97.075813	316.962524
105.043831	81.300308
106.051704	72.522995
106.064278	133.427032
107.060211	597.248291
109.062912	151.46994
109.076538	151.204742
111.089691	72.49588
119.057724	106.532654
119.064354	55.023537
120.079468	69.795944
121.076263	128.784515
122.071083	4136.49707
123.071426	95.886665
123.08567	60.085537
123.091743	164.62204
124.074745	321.100708
124.086723	8135.458496
124.094086	62.931293
124.101692	63.45591
125.072281	158.791687
126.091278	2366.398438
130.065063	97.222321
132.068802	187.267334
133.063126	93.750679
134.067352	64.906052
134.071823	193.351807
135.093552	87.142906
136.085648	152.121918
145.076706	145.407883
146.070831	1177.612427
147.091827	2819.842285
147.104462	64.392899
148.087326	481.778229
149.080917	71.80481
149.107651	50.544262
150.102707	128.885345
157.078873	93.489868
159.078415	67.225357
161.087067	73.187088
162.102997	1345.582886
163.101364	77.03363
164.081741	83.89695
164.116608	337.313934
172.080109	23.100819
172.087296	124.21965
174.102371	7172.562012
174.112686	79.05545
174.117142	61.669952
175.287735	17.294588
176.118622	54.817417
178.094986	128.83548
190.118835	56.779011
191.129105	4128.919922
192.111526	178.220612
201.115295	19.965645
203.117859	77.707542
205.057388	117.391983
220.143921	441.182983
229.144516	382.678314
247.076172	29.285776
247.093872	34.011978
247.155212	26066.425781
247.172455	118.077812
248.172729	33.844604
248.18837	69.724113
248.242645	19.639132
249.079483	17.839218
249.115234	33.703903
326.119385	39.903034
326.125275	123.32325
355.166473	174.016129
355.174683	51.058651
375.179901	81.984772
378.152466	144.017731
395.177887	213.078415
431.197113	35.328621
451.206116	6830.171875
451.230499	83.263847
451.246735	66.573395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222912
PEPMASS=424.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182073-77-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
INCHI=InChI=1S/C18H28F3N3O5/c1-9(2)12(14(25)18(19,20)21)22-15(26)11-7-6-8-24(11)16(27)13(10(3)4)23-17(28)29-5/h9-13H,6-8H2,1-5H3,(H,22,26)(H,23,28)
INCHIAUX=ZYLBZJKJNAYAFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222912
SCANS=11429
70.064835	234.715652
70.068535	11.633676
87.078842	23.098501
98.060143	57.715412
130.085815	80.766251
267.131653	38.901482
269.14856	30.867987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222913
PEPMASS=461.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0941 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)c1ncc(Oc2cc(OC(C)CO)cc(C(=O)Nc3nn(C)cc3)c2)cc1
INCHI=InChI=1S/C21H24N4O6S/c1-4-32(28,29)20-6-5-16(12-22-20)31-18-10-15(9-17(11-18)30-14(2)13-26)21(27)23-19-7-8-25(3)24-19/h5-12,14,26H,4,13H2,1-3H3,(H,23,24,27)
INCHIAUX=KJSGTWFWVTYPFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222913
SCANS=11430
55.041241	168.373825
66.008904	74.713852
78.032112	62.188412
81.043976	321.067352
96.055771	459.044189
98.070999	889.481689
99.055374	139.148743
108.054359	60.864082
116.049606	123.668343
118.064507	128.027298
122.058121	170.811111
124.050797	1107.443359
128.048904	120.004517
130.065109	165.308365
131.049728	221.472229
132.043182	246.358444
138.025589	57.906269
141.994217	98.152092
156.045609	173.253693
157.051086	368.837372
158.034683	133.086685
166.068771	62.220711
185.048492	289.322388
186.048203	18.493896
186.054718	558.836914
188.032669	47.575035
188.038467	1016.810425
212.034714	68.509865
213.040726	90.676094
213.061356	72.872353
214.051743	182.415146
215.067627	148.610168
264.098663	62.802498
278.047729	203.106232
280.064056	160.165482
291.087311	219.054276
292.081238	28.393549
292.095062	430.086121
293.104919	1011.576904
306.042908	5609.866211
306.057343	175.932205
308.03952	295.755402
309.100922	295.448639
324.052856	1139.840454
346.069855	55.840496
346.073578	49.786129
351.143005	249.831573
364.085144	3076.249756
367.141113	29.083193
385.079407	73.302742
385.096313	15135.172852
385.181122	23.720228
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386.191742	31.879345
386.709442	31.541697
403.106232	4283.23291
403.125641	63.524315
425.127594	510.76297
443.137665	10346.856445
443.162903	14.371082
444.120728	32.151814
444.178894	100.802002
461.148041	3305.347412
461.176819	84.168121
462.149872	33.916992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222915
PEPMASS=556.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rociletinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cccc(Nc2nc(Nc3c(OC)cc(N4CCN(C(C)=O)CC4)cc3)ncc2C(F)(F)F)c1
INCHI=InChI=1S/C27H28F3N7O3/c1-4-24(39)32-18-6-5-7-19(14-18)33-25-21(27(28,29)30)16-31-26(35-25)34-22-9-8-20(15-23(22)40-3)37-12-10-36(11-13-37)17(2)38/h4-9,14-16H,1,10-13H2,2-3H3,(H,32,39)(H2,31,33,34,35)
INCHIAUX=HUFOZJXAKZVRNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222915
SCANS=11432
42.034466	47.247711
43.018017	41.069439
43.05418	35.958427
44.049625	116.744408
55.018005	676.044312
56.049473	95.818466
58.065529	333.337616
70.064941	473.7547
77.03743	56.261314
83.060059	376.394867
85.077354	107.481506
86.059746	561.073242
91.053932	23.490294
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104.047951	53.782421
105.058914	59.2397
112.075546	2662.008545
117.056885	60.013954
118.063828	77.040215
119.059761	108.254646
131.060745	88.904739
133.077454	31.438581
134.059189	145.867584
135.093475	71.791389
145.076111	444.996704
146.061462	131.924316
149.08432	157.884949
158.084641	50.486935
162.091858	498.51886
174.090286	91.793121
188.083069	111.008896
233.127808	27.644615
249.146851	49.312157
270.099091	30.941576
282.082855	44.910492
286.154724	98.565331
385.138123	38.775356
399.137238	28.098276
401.114929	52.320999
401.128448	82.618881
403.126831	37.541409
403.148895	28.57848
410.144196	30.725267
414.141815	42.805336
415.14679	116.906525
417.145233	42.817902
417.163574	87.208435
422.162903	60.285336
428.128235	38.590805
429.162292	211.192108
431.169678	83.638824
437.133759	43.835464
439.149414	179.856522
443.144592	259.760925
443.182251	118.218582
451.153168	96.372231
453.166138	93.042244
454.197784	246.264679
456.144409	73.793846
456.193695	97.291496
457.149689	44.56168
458.175842	57.101063
459.17572	131.651367
459.200897	176.368042
463.192535	110.387177
464.200653	51.325306
465.161774	36.570129
469.159546	500.271454
469.19635	30.397083
470.192719	246.176117
471.174927	1027.328491
472.171082	98.20266
473.187897	40.472172
474.205933	696.707764
476.201385	95.809647
481.185547	142.096786
483.173431	70.715462
483.194214	86.083107
484.181732	77.403831
484.204407	183.495956
485.170441	51.957611
487.239929	20.306738
494.211578	404.416046
496.208282	2665.51709
497.19223	374.075256
499.19928	59.660183
500.197144	194.404404
501.209442	2477.90332
501.234131	20.528028
512.207703	114.470291
513.186951	757.4151
513.208252	448.331116
513.218079	278.03244
514.181824	67.491066
514.21759	6137.926758
514.238098	23.255091
514.248535	42.654427
516.215637	5051.666016
517.197449	58.379086
517.344055	12.644768
518.197144	24.114504
518.212708	103.073418
521.193909	14.949661
524.189514	176.173569
524.200439	139.163559
536.222168	285.815918
538.215332	163.654633
538.226135	120.118454
540.19574	24.664875
541.202881	371.410431
556.208191	365.881073
556.227905	25049.1875
556.257446	160.422562
556.266846	13.222698
556.31012	11.82305
556.328613	41.158142
557.312317	21.345325
557.494019	28.03706
557.635132	29.647379
557.972473	20.761002
558.224365	81.989395
558.239746	93.428345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222916
PEPMASS=493.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lurasidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1
INCHI=InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
INCHIAUX=PQXKDMSYBGKCJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222916
SCANS=11433
39.023315	46.276085
41.03875	114.876625
42.035118	47.426647
43.05476	126.514343
44.049446	237.59964
53.038479	52.95356
55.017902	66.0196
55.054417	210.667679
56.049046	31.258324
58.064705	68.586754
65.037697	98.246857
67.054108	5173.614258
67.059135	129.54422
69.070259	50.102863
70.065163	361.194977
72.04406	203.699646
73.027847	55.327572
74.005173	23.739899
77.039024	164.023605
79.054031	743.470398
80.01368	70.638535
80.048981	60.656914
81.069717	1152.310547
81.074348	86.583931
82.065155	33.367428
83.059845	24.503611
83.084831	100.815208
84.044044	254.515305
84.068825	86.451958
84.080727	81.829124
91.053772	168.497818
91.059822	66.341209
92.04837	46.850525
93.06958	1292.770508
95.085533	341.629974
96.043503	254.733826
97.075073	53.751411
98.02327	156.423752
99.025711	23.998249
100.039528	48.178146
103.055046	108.931923
105.067841	109.960846
107.08551	329.021515
108.043938	37.553528
109.010971	36.461845
109.100945	12781.833008
109.1092	33.766785
109.115341	121.120796
110.114723	26.86182
119.086334	36.574028
120.080688	5991.37793
121.064796	345.353851
121.077705	111.134102
122.096497	80.017723
136.021057	171.237946
138.090027	36.64835
148.075348	768.990967
150.037125	54.317978
150.091827	204.157455
151.031738	201.986252
152.143158	195.809753
162.038208	33.320412
163.031967	75.174561
163.038773	54.005711
164.106201	28.851999
166.086105	16412.363281
166.100342	311.818817
166.113983	94.298126
167.110504	27.799528
175.031708	119.945
177.047714	5361.681152
177.070129	30.688538
178.044769	55.713764
178.08667	752.391052
179.042252	108.736702
191.062973	52.936604
192.101379	197.823517
196.097214	39.056038
203.06012	78.645561
203.064102	145.771515
204.056656	34.920914
205.079605	546.811096
217.067551	65.743011
218.072083	129.198318
220.090378	1387.793579
232.092545	69.222893
235.108002	36.366699
274.181274	978.380615
317.21283	112.018333
317.222473	981.195618
328.183136	165.51033
343.234192	40.924404
356.235504	29.394894
475.258636	27.729265
491.246735	132.359467
491.256104	39.553974
492.209198	34.167931
492.250092	65.079659
492.984344	24.138577
493.008667	33.058346
493.085144	49.103912
493.14209	55.216862
493.157898	29.221754
493.205353	58.196068
493.213867	35.407806
493.221832	89.908134
493.233826	48.651981
493.243195	126.697754
493.263489	53989.613281
493.289276	362.202911
494.214447	34.287773
494.247009	106.390594
494.300323	24.510504
494.313171	50.800175
494.575195	27.785244
495.151855	40.980831
495.260193	488.01709
495.273895	39.160545
495.702972	23.182413
496.577576	28.450476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222917
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trestolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2=CC(=O)CCC2C2CCC3(C)C(O)CCC3C12
INCHI=InChI=1S/C19H28O2/c1-11-9-12-10-13(20)3-4-14(12)15-7-8-19(2)16(18(11)15)5-6-17(19)21/h10-11,14-18,21H,3-9H2,1-2H3
INCHIAUX=YSGQGNQWBLYHPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222917
SCANS=11434
41.038815	71.03363
43.017841	70.639366
53.037479	23.670927
55.053719	403.488525
57.033173	47.528252
67.053871	636.262085
69.069649	148.20137
77.038116	399.583588
79.054131	1331.241211
81.069756	905.603943
81.079605	87.130913
83.049042	980.441833
83.085632	14.696239
91.053848	798.124695
93.07003	1283.477905
93.076096	14.763171
95.085258	805.497559
96.056793	47.834106
105.068764	660.203308
107.048477	294.870941
107.084869	470.250732
109.064331	777.555908
109.069862	78.325745
109.077759	39.715744
109.100861	142.203629
111.080429	46.058155
115.053909	73.712944
117.06823	178.236923
119.084389	423.520447
121.065323	101.153893
121.099953	155.294083
123.080086	216.807526
129.069992	123.089668
131.084229	262.55484
133.063721	36.549274
133.10141	299.706421
135.080276	63.811481
135.118271	207.295578
137.094315	39.467339
142.077911	62.860477
145.101517	282.034943
147.078873	54.764847
147.117004	137.874542
149.095291	63.417068
155.086334	94.5373
157.103699	56.387711
159.019165	24.036839
159.117554	235.452713
161.09639	202.225723
161.132187	102.868896
163.112411	111.987587
163.151047	44.195522
171.116943	101.34127
173.132339	64.639534
175.111801	300.909058
175.147842	103.096756
177.128769	348.34259
183.116959	63.102314
185.13353	56.845524
191.141846	12.882213
197.133484	66.269226
199.150467	29.876341
201.122269	28.806791
201.161819	36.668617
201.168762	55.729679
211.14418	40.152157
211.15126	15.084299
213.164017	239.470001
215.1409	32.050919
229.159241	45.943195
253.197311	63.393883
271.205078	275.276337
289.217285	366.582031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222918
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222918
SCANS=11435
43.017746	2607.932861
43.022816	30.547083
59.048508	1125.471558
79.053444	32.223988
91.053825	45.678844
107.048683	242.037231
128.987961	97.298912
135.044632	37.803566
135.081039	60.215244
149.059418	185.811859
156.984848	919.696472
159.081207	67.733429
161.059143	413.14444
163.037369	57.923031
177.023117	10.885723
177.090973	4892.442383
189.088181	54.827549
201.093338	86.686943
219.101639	320.955231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222919
PEPMASS=379.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abafungin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2ccccc2-c2csc(NC3=NCCCN3)n2)cc1
INCHI=InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)
INCHIAUX=TYBHXIFFPVFXQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222919
SCANS=11436
37.009243	110.0
41.037407	30.0
42.033413	138.0
52.026489	113.0
55.028767	96.0
58.065239	728.0
77.038803	334.0
82.269409	155.0
84.064079	117.0
84.985329	98.0
91.052536	256.0
92.035103	13.0
93.070122	280.0
93.995171	34.0
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100.087234	101.0
102.045105	93.0
105.067978	187.0
115.0532	64.0
116.049301	130.0
116.925682	41.0
119.08564	240.0
121.011253	90.0
121.063232	505.0
121.080376	137.0
121.743187	26.0
122.206329	12.0
125.081001	660.0
134.017807	131.0
137.042557	273.0
139.033051	32.0
149.006027	1018.0
149.019577	71.0
149.02916	125.0
150.197189	11.0
162.036209	94.0
174.073395	82.0
189.04715	85.0
190.022324	78.0
192.086853	142.0
203.136093	58.0
205.081512	61.0
207.079147	110.0
209.100098	79.0
210.237198	112.0
211.110306	181.0
217.076004	53.0
222.103226	522.0
223.059128	23.0
225.071579	83.0
236.106079	137.0
238.123093	72.0
297.109802	204.0
310.108215	95.0
322.086975	88.0
322.097015	559.801819
322.117981	88.0
324.119629	65.0
324.524109	34.0
336.115784	41.0
337.135803	646.770508
361.147003	59.0
361.55603	87.0
379.159027	4238.0
381.620941	35.0
671.693848	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222920
PEPMASS=449.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarazepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)c2cc3c4c(ccc3)CCCn24)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)
INCHIAUX=CZPILLBHPRAPCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222920
SCANS=11437
77.038826	154.256439
78.033821	69.808762
91.055656	124.765038
104.048294	221.311676
116.048096	140.137192
116.060585	115.384987
117.055489	130.184982
117.071785	90.708595
118.064064	81.906456
128.061478	562.719421
129.069946	1734.744263
130.064102	233.089401
143.059982	468.929657
146.06015	1327.392578
154.065002	241.404526
156.044174	891.302856
156.080536	8179.536621
156.089691	196.376114
157.516724	14.567255
158.09668	685.844543
170.096375	207.167358
174.055145	163.989624
174.090866	84.620087
183.925476	49.55447
183.987045	17.218622
184.042755	50.600052
184.075073	42807.347656
184.087051	196.005478
184.092896	109.909332
184.469238	11.923874
184.645172	26.94368
184.736786	28.747141
185.010788	72.602196
185.094696	75.499306
185.208054	12.144068
205.076004	51.772572
221.107117	21739.373047
222.044464	39.573429
222.12439	70.682709
222.143951	15.137289
222.247131	28.009308
222.497025	10.289625
222.623032	17.840719
234.080811	48.3615
237.102142	275.670349
239.083496	76.585907
248.118942	1263.973389
249.102371	5354.624023
292.10553	158.35524
301.132721	59.214779
355.129547	26.741385
373.157074	77.934746
388.18222	55.435192
389.187347	35.340904
413.17923	52.092289
431.187164	141.514908
432.193909	56.407516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222922
PEPMASS=376.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-2076 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
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INCHIAUX=BLQYVHBZHAISJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222922
SCANS=11439
42.03418	907.356018
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136.087112	1382.463745
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319.16684	26910.126953
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333.190125	96.977882
345.182007	2824.763916
376.224701	21439.289062
377.248932	36.531223
377.493927	22.525152
377.565552	18.201214
379.327057	44.072418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222923
PEPMASS=432.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiodazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1
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INCHIAUX=MULPYFRDYRZMDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222923
SCANS=11440
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343.114471	4500.45459
343.137451	197.548508
343.151306	15598.329102
344.59726	28.453215
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376.144623	2119.229004
416.112	283.797333
432.144897	34317.089844
432.16925	216.280716
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433.188934	41.364811
433.279297	27.362226
433.475464	24.545494
433.546844	35.638203
433.665161	16.545925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222924
PEPMASS=446.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=THIOPROPAZATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
INCHIAUX=AIUHRQHVWSUTGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222924
SCANS=11441
41.039494	99.818497
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446.16626	5079.284668
447.150391	60.464912
448.157043	50.552578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222925
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222925
SCANS=11442
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237.184692	5222.144531
237.199036	52.185848
310.274414	1092.403442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222926
PEPMASS=563.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta3-AR agonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O
INCHI=InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36)
INCHIAUX=UCLMKQWLGHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222926
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296.114716	115.475685
315.170105	4753.26709
316.169312	279.110016
317.186188	49627.761719
317.208038	674.083618
318.15451	66.479111
318.206177	136.438019
320.18692	68.94529
322.131409	118.677979
335.158691	316.71048
335.164429	116.864677
346.211273	164.083084
354.179016	120.80069
406.180664	193.891327
414.147888	4650.611816
432.158691	43852.183594
432.183716	359.809509
436.154388	184.333191
545.242676	326.143677
563.250488	806.48468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222928
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7885701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1
INCHI=InChI=1S/C23H28N2O4/c1-28-19-5-2-4-17(14-19)23(27)9-12-25(13-10-23)15-18(26)16-29-22-7-3-6-21-20(22)8-11-24-21/h2-8,11,14,18,24,26-27H,9-10,12-13,15-16H2,1H3
INCHIAUX=KZSLICBPVRGZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222928
SCANS=11445
41.038692	126.977798
42.034359	1846.184448
43.017941	132.690948
44.049946	2518.400146
56.049782	2562.030762
56.057247	77.349548
57.033756	152.307419
58.028595	292.424133
58.065205	324.577576
60.044418	146.493332
68.049438	561.221558
70.065323	3782.256592
70.074371	136.082642
72.04586	68.631554
74.060356	96.014107
80.049576	66.210472
82.064957	868.427673
84.044106	732.956543
84.080444	2731.865479
86.060318	3081.368164
90.046356	109.846481
91.054848	1105.515747
94.06501	392.044861
96.081047	895.923157
98.059464	121.886459
100.075562	1769.219482
103.055817	133.53363
104.049431	487.230011
105.07016	398.612183
106.064194	81.929527
107.049034	367.10498
109.062592	148.930664
112.075623	3356.211914
112.088997	54.791042
113.086143	76.162483
115.052742	222.487503
116.049065	667.287354
117.068375	310.017151
118.040627	407.543091
118.064987	2062.495361
121.064507	1221.607788
127.05484	80.656319
129.070312	382.534698
130.065247	513.807861
131.048157	317.539124
131.086594	66.29586
132.043671	601.21106
132.080002	140.019516
133.064865	2027.987549
134.061157	516.166016
134.074921	51.412006
135.044266	186.855591
143.073593	126.717201
144.055649	141.703506
144.080505	1485.810669
144.100693	50.211163
145.065643	332.060028
146.059525	3300.989258
146.072189	474.989319
147.084305	72.744293
154.064453	75.634995
158.060471	543.782166
158.073868	346.490692
158.095612	283.881927
160.07576	793.861572
160.087097	96.09977
161.095612	1602.951172
170.06073	785.371826
172.075409	2067.409912
173.082748	71.554222
173.096176	558.394165
175.111465	122.381882
176.071075	526.631653
184.076202	256.110565
185.0952	74.053802
186.092056	1483.282959
188.070435	1235.515991
188.108749	156.665802
188.124069	46.603714
189.088837	67.145073
190.087738	378.569031
190.12207	438.949127
192.137772	668.39447
201.100769	156.957062
202.085938	558.995422
202.121902	1489.531372
203.137589	96.427063
204.138016	5319.494629
206.117477	307.720062
216.138992	215.243652
218.154129	131.171082
219.112625	1253.780396
220.133316	2152.321533
228.138367	151.828018
231.112732	580.147034
232.132187	117.941444
234.138077	47.179348
234.149216	757.323608
246.148575	10945.460938
247.023834	32.617237
248.166199	517.493164
264.159729	2170.093994
264.168396	98.470512
344.189392	58.112854
361.187775	231.145386
379.201538	3454.789307
397.210388	808.86377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222929
PEPMASS=427.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M-83 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12
INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)
INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222929
SCANS=11446
41.038692	82.993782
65.038437	110.331963
78.03241	122.043541
79.054985	66.387703
80.049393	140.879501
93.057442	74.343674
98.060417	65.755882
108.043915	165.809921
109.051659	244.411179
115.053131	72.862335
117.057213	45.903427
118.065475	124.710266
120.044502	59.061092
121.051849	75.013893
131.059753	686.640564
132.067902	865.53949
132.079041	123.497482
134.056946	45.053089
136.038025	100.098473
144.046783	400.418365
144.079605	74.415863
146.060608	419.148956
146.086212	17.513847
149.06897	81.329453
150.054916	175.783768
154.063553	45.704575
156.067963	113.160225
157.076172	154.126587
158.060608	102.802139
159.054626	297.784515
160.038971	45.298485
160.077316	89.014336
161.070023	170.306488
169.077362	97.612267
171.053802	80.277115
171.09111	119.798347
172.073257	34.603683
174.055481	216.95311
185.073135	101.551979
187.050522	57.084446
187.086105	189.733765
198.079712	106.835716
200.058563	83.743675
204.065125	135.412598
207.091843	89.683342
209.071457	61.925831
212.068298	76.053879
212.081299	100.299919
213.065643	103.176758
215.081558	1451.354004
218.0811	64.021111
221.07402	56.371841
226.06279	129.675293
226.071503	194.610413
227.081482	158.966431
229.096786	307.894958
240.059708	74.394096
240.075592	468.575226
240.082428	134.339508
243.076523	64.263062
243.100739	129.577621
252.09021	39.166073
259.104279	36.698013
262.102753	68.964813
265.097015	59.25523
267.112427	84.352478
269.091492	119.111282
276.084534	127.374054
277.098694	166.069626
278.086151	61.196854
279.071503	141.607208
279.11377	150.015503
280.083527	179.504868
288.117004	194.354584
289.09314	219.442322
290.096771	83.559563
290.106659	102.563263
290.129303	226.254532
291.073456	80.232735
291.103943	60.772842
291.112976	376.256561
292.081055	150.996445
295.104095	170.986679
298.095306	49.865017
299.08316	41.48077
301.081757	54.063457
305.094116	44.909157
305.115112	98.873497
306.099396	97.889091
306.106049	75.319038
306.126129	664.977417
307.071198	49.570103
307.106445	566.978394
308.078156	399.482788
308.090149	24.452244
309.093994	112.494408
315.099091	297.692291
316.108093	2230.699707
317.095337	220.388321
317.115265	4880.118164
318.088287	259.743439
319.096008	525.296448
320.106049	43.4646
321.110901	529.774414
322.108704	49.167725
323.098938	181.758026
323.105896	327.399567
324.128082	68.156364
331.095551	86.045166
332.103058	637.820862
333.134247	22.696501
334.118744	11283.109375
334.133911	113.310394
334.144989	52.712872
335.104492	142.92392
336.121582	143.543839
337.114075	296.053345
338.141235	71.804108
338.14975	273.572449
349.119263	179.827454
351.12204	169.449738
366.14505	1094.88562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222930
PEPMASS=449.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M-83 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12
INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)
INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222930
SCANS=11447
207.090271	102.116547
281.092407	89.977547
317.116211	368.905365
334.118561	1084.325562
388.129791	85.596359
449.144897	266.335999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222932
PEPMASS=420.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zalospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2
INCHIAUX=AERLHOTUXIJQFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222932
SCANS=11449
44.049732	373.331451
55.054661	411.101166
56.049702	126.953247
67.055389	116.83461
68.04911	91.190514
70.064728	130.938599
72.081467	69.514305
78.033455	531.318176
79.029449	708.196045
79.052864	172.978363
80.013069	212.211456
80.049835	772.718201
81.045158	558.131165
82.028961	476.857605
91.053894	846.110229
95.060364	1764.496094
98.02372	1401.247681
103.054222	494.032104
105.045685	236.16539
105.069679	635.760925
106.039726	273.169556
108.055038	184.662247
110.023407	11504.745117
110.035004	308.752258
115.053711	139.784363
117.069633	1934.337036
120.055801	319.263763
122.047127	68.715981
122.071083	51510.425781
122.085205	499.824829
122.093452	25.071878
122.791565	27.395674
124.036743	90.697838
128.061844	413.072571
129.069824	1090.581909
131.085495	984.547424
133.062973	312.396362
136.085098	134.043259
141.071579	342.637146
143.074997	76.492676
143.084305	302.640594
148.086761	7112.512695
149.081238	236.126297
150.102783	5260.848145
152.070511	5298.257812
152.07959	95.212143
165.114471	248.052307
186.090622	218.450104
195.112534	1694.484131
202.086838	719.26239
214.085876	1434.186157
219.160309	124.417305
256.132568	4044.220459
256.146606	207.193329
299.175171	3269.201172
316.177216	10201.268555
316.195892	103.647591
316.222992	39.143757
317.202118	32.766224
325.189545	299.447174
377.194733	255.418549
378.200592	53.233776
418.226685	91.108162
420.160492	47.794838
420.23941	31010.15625
420.383636	15.884857
420.462036	15.953245
422.504211	31.025124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222933
PEPMASS=482.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL418416 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1
INCHI=InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)
INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222933
SCANS=11450
68.048508	119.0
230.926422	11.0
292.143311	82.0
321.122894	52.0
353.669708	11.0
390.187866	59.0
440.613525	11.0
482.228638	111.199997
482.251343	192.0
483.916138	36.0
673.782715	11.0
742.695251	11.0
748.149719	11.0
1116.38208	12.0
1291.797852	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222934
PEPMASS=460.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL418416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1
INCHI=InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)
INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222934
SCANS=11451
44.050423	207.216324
46.065685	687.157715
46.126255	11.508773
46.651047	11.104315
72.043732	64.276299
93.05735	283.29892
139.054855	156.754379
151.055359	104.980537
161.059814	30.90543
165.067673	76.77459
165.075012	75.781044
166.064163	299.741211
168.073593	29.717506
168.08017	1978.302246
169.062622	10.389478
178.060791	85.334854
180.056534	44.391727
183.079102	137.135208
184.073029	87.441643
193.055984	69.398964
194.060532	1173.851196
194.074951	45.69809
196.051865	1192.052979
196.075684	7192.433105
196.101425	86.458549
196.159073	19.775949
197.10704	297.604736
197.360397	12.223664
200.106796	100.398918
210.092468	84.147377
211.06218	263.66861
211.075546	8910.106445
211.088623	115.873192
212.086746	139.645187
221.047058	124.896461
222.054794	1594.652588
222.0737	66.604668
226.085861	151.150879
228.102066	7577.688965
228.122589	85.056389
236.073563	32.43129
239.052414	57.145229
254.081253	6561.80957
254.089249	85.831596
254.101593	121.872681
264.13504	140.305161
267.106323	210.580505
267.114136	544.079285
268.124207	21.053192
279.137543	3520.967285
280.08548	17.671688
281.127319	97.424271
290.116211	99.37851
296.16507	1566.168457
296.181946	117.258942
299.139374	5393.355957
299.160217	58.743736
300.136993	107.405113
321.161438	58.224289
322.143341	4059.261719
335.173523	783.208984
336.171143	35.740013
347.137573	62.867168
367.057465	15.407521
367.20163	12892.192383
367.228241	78.266937
367.252472	15.706602
392.19754	137.581635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222935
PEPMASS=373.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=penicillin v [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
INCHIAUX=BPLBGHOLXOTWMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222935
SCANS=11452
42.033688	60.0
95.067223	67.0
99.30632	11.0
123.081169	101.0
182.026077	94.0
214.045746	215.0
358.470825	11.0
1065.239136	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222936
PEPMASS=351.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=penicillin v [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
INCHIAUX=BPLBGHOLXOTWMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222936
SCANS=11453
44.980164	109.291641
46.994949	83.301994
53.038155	506.74765
55.054638	69.674667
69.04493	77.856293
70.028633	65.929642
70.064873	701.609985
71.050377	48.243843
75.025566	84.679581
77.038872	633.216003
79.057014	151.415695
81.033424	89.662392
81.059738	67.635597
87.026154	2437.166504
89.022659	72.471924
95.049484	226.151962
98.023438	209.624985
98.059288	223.268127
99.043358	201.76033
107.049026	281.644958
114.037308	10703.847656
114.049019	134.944214
115.020241	43.410961
115.035561	167.498032
116.051651	89.334381
126.037704	272.680389
128.051712	53.501251
142.032471	542.066101
142.045593	86.722862
160.042999	5102.354492
162.038361	145.996918
323.105988	47.606976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222937
PEPMASS=559.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmesartan medoxomil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222937
SCANS=11454
43.018188	204.978363
54.033676	50.583294
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69.033379	63.773109
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104.049332	41.717163
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108.042831	40.262287
113.022827	201.042068
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116.048286	27.604967
116.057739	42.967739
117.058846	29.259491
129.044861	289.223328
129.067841	30.024973
130.073181	31.841204
134.082596	28.893799
140.04982	320.149292
141.070068	74.095512
149.108139	31.128052
150.091019	39.651035
151.122192	179.08522
152.061218	144.000076
153.06955	1037.996826
153.077133	82.053787
163.055191	141.392929
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177.069336	63.219013
177.102264	4681.716797
177.116211	96.053093
178.06572	392.249573
178.077667	3568.51416
178.088776	54.535252
178.096237	44.27697
179.05571	48.860214
179.065506	27.377054
179.097137	139.02153
180.080597	3125.400391
180.090073	256.079193
181.074844	43.359932
190.064911	1956.849854
190.073669	30.276438
191.086334	81.931366
192.080795	2196.056152
193.064774	75.872215
193.090469	53.332783
193.103561	39.623821
195.112915	3112.324951
204.093918	120.850853
205.074936	173.124222
205.085251	49.669907
205.100693	284.40741
206.083817	1101.97522
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207.078461	40.836861
207.091843	38080.847656
207.102829	79.752419
207.110489	172.817169
207.975815	27.321636
208.076126	73.501686
208.082642	71.43425
208.105576	64.169556
209.094223	82.448723
213.124039	193.691101
219.116028	52.253841
220.075424	43.841129
221.068451	33.585194
221.110764	51.275555
225.101349	60.274723
230.096359	74.376755
232.099884	71.648422
233.070175	43.332268
233.107574	782.00885
234.088882	106.785629
234.097046	55.043926
235.097763	6154.607422
245.106842	62.585297
247.110306	71.064209
247.123169	284.701111
248.110077	31.816916
249.102997	113.017609
260.105774	72.405159
275.117859	1572.269775
307.128815	37.579948
319.105255	46.456669
319.11087	30.561546
320.107025	48.853668
325.152618	28.496403
327.181702	68.476051
328.193237	211.515594
340.177582	47.505962
341.18335	30.441811
347.114258	73.728394
357.207001	315.694824
358.203796	92.746758
368.156464	28.645884
368.174255	211.335358
369.155273	58.282822
369.15979	121.657333
370.16214	63.434967
383.183716	129.508621
383.188477	380.026398
384.185883	81.528931
386.178467	35.256397
386.186676	117.905159
387.188629	92.738655
401.197174	207.5383
411.190765	81.47319
429.202759	1493.668091
430.210663	73.658752
542.226074	33.320908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222938
PEPMASS=455.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teflutixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2
INCHIAUX=BJWAPFORUPUXRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222938
SCANS=11455
42.034203	309.232971
42.041119	72.262268
43.042221	82.657761
44.049858	607.372375
45.033981	240.70079
56.049648	1927.028442
56.055435	31.553072
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68.049736	278.168152
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74.060219	1296.855103
81.044365	114.592026
82.065048	743.260376
83.062668	71.764587
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84.080833	4416.73877
84.092079	41.641102
85.077324	100.447166
85.090546	69.680435
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86.096405	1057.361816
87.068878	57.257992
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106.065369	60.394756
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261.018036	312.164612
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325.066498	6723.523926
327.061371	191.076416
327.078308	83.397705
329.10022	35.322479
330.110291	38.511242
338.098724	33.05835
338.105957	61.515472
348.102264	813.235474
348.117035	32.333687
358.107666	127.784248
362.117676	527.685974
367.120575	40.242195
368.109192	477.282684
368.114532	79.952583
380.112	151.276443
382.118103	35.460361
386.126648	88.681732
390.136353	729.687744
395.157745	1132.343628
397.1539	62.87711
408.12674	175.724213
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415.165649	2313.916748
435.171326	1773.755493
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453.163452	591.082764
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455.153259	69.709572
455.17746	28911.564453
455.201141	315.357635
456.140686	35.628666
456.157837	44.683167
456.951416	34.23539
457.188141	172.517715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222939
PEPMASS=457.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-1611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1
INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)
INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222939
SCANS=11456
42.034336	63.106522
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55.054111	310.877747
56.049858	204.874008
67.029243	896.212708
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413.161896	38.283394
436.170837	31.427515
455.177185	360.936829
457.153381	2743.470459
459.140808	59.825466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222940
PEPMASS=479.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-1611 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1
INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)
INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222940
SCANS=11457
161.055954	404.293152
232.11174	22.103622
233.116837	33.663517
277.106598	317.03244
386.165161	51.413979
388.163208	45.179058
415.165833	50.383171
415.171631	47.500366
415.195618	15.947774
416.178925	104.755562
479.13562	1299.9021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222941
PEPMASS=526.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222941
SCANS=11458
41.039768	155.526688
43.017937	66.020195
55.017792	124.956848
55.054253	290.162994
67.054306	2739.90918
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68.997528	217.212555
69.070038	229.41272
70.064934	73.51664
73.06353	49.696671
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79.05397	654.132935
80.012589	120.584763
80.062225	55.479103
81.069832	2066.472656
83.086121	45.680744
91.054451	481.383942
92.04969	78.021088
93.070053	1244.265381
94.065353	132.980743
95.049171	574.30603
95.058411	94.085907
95.086044	848.119385
96.044228	2139.811279
96.052299	57.829281
98.059921	338.482727
103.054749	157.058884
105.07003	3369.071289
105.078011	48.114403
106.065521	169.286041
107.049385	147.029755
107.085678	393.925598
108.081284	793.9552
109.064201	1442.641235
109.071815	98.275505
109.101112	7731.489258
109.111351	153.590424
110.02401	694.068787
114.054581	1019.187866
119.08493	378.93338
119.088509	163.479462
121.064713	720.572693
121.076439	48.401756
122.096214	452.001984
128.035843	87.706612
129.070969	246.061523
131.085617	184.643326
132.080566	510.448517
133.065002	4491.211914
133.073227	46.255013
136.003403	397.920715
137.095551	1410.835571
138.054993	66.608727
144.081787	175.55455
145.062576	133.112564
145.102509	106.137428
146.097778	211.100098
147.080078	665.020081
148.03746	50.682518
149.068481	47.241959
149.075455	68.558311
150.091553	1322.181763
150.10141	92.875351
151.07489	138.279678
152.03537	177.366821
154.013504	584.159973
154.122925	386.903473
158.097824	131.579712
159.08046	140.371292
162.089218	71.840324
166.061966	223.78714
174.091736	254.196884
176.069077	60.991821
177.066574	201.569458
178.012299	190.933578
180.031464	68.494011
184.074524	60.343376
186.09024	476.518219
188.107437	102.701843
191.045105	87.903389
196.024902	60.714588
196.074524	77.940117
200.069763	153.716003
200.106049	115.268929
203.047302	100.344612
205.060074	1088.238037
214.087082	357.88623
214.102371	67.499969
216.103455	113.994255
219.078201	63.573845
220.059433	99.134674
221.091217	101.174141
222.124802	59.930481
226.158783	69.280029
228.100555	139.750641
231.039871	1057.438721
232.098389	77.342346
241.096527	263.720581
242.0802	1169.21167
247.071915	436.14621
249.051361	306.970612
258.078308	87.44825
259.070892	175.821915
259.104614	249.731171
259.111755	152.301819
260.092407	438.060059
265.083405	76.309525
267.148468	67.840752
268.168396	192.380753
271.072083	210.769211
271.078979	59.245476
285.120453	67.536682
286.175385	101.724396
293.127167	85.47113
295.105438	47.61338
297.122589	52.375072
308.138275	134.831268
309.122894	197.719818
310.15448	514.854553
310.164307	91.875793
311.101135	64.815521
311.14093	590.582336
319.10556	211.786545
325.117798	933.418945
326.114319	110.709579
326.128601	64.354988
326.148499	101.056526
328.15863	67.818359
328.167297	66.90126
336.134033	534.35022
337.118683	1791.133301
351.205841	73.875511
354.144623	580.541138
355.130005	1196.03479
372.154572	254.118576
373.139404	249.678024
395.188385	52.378067
395.199097	431.298737
461.205078	51.9935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222942
PEPMASS=548.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222942
SCANS=11459
192.027985	65.862724
203.045029	60.631023
243.074203	485.770294
245.052505	151.677368
271.03363	142.578232
284.162201	202.607086
287.063324	5948.863281
288.056244	48.34016
397.206238	144.577637
486.234985	90.050522
506.222748	61.319939
531.232849	87.56456
548.237427	13529.625
548.269226	130.72258
548.289368	46.486301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222943
PEPMASS=334.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222943
SCANS=11460
37.007229	57.764706
39.023563	361.042725
39.030186	28.766926
41.03915	905.422424
43.018185	177.873886
45.033741	2487.849365
45.040848	77.051926
55.055042	211.74527
57.033718	685.776672
59.049438	2031.171875
67.054169	93.07621
69.034019	262.5112
69.069771	11684.091797
69.080177	107.565987
70.289536	16.070614
71.050049	90.626198
73.064682	626.438538
74.185081	12.895979
79.022133	12.270876
87.08004	691.446411
91.055222	117.776764
95.086632	39.101788
97.064636	1804.384521
115.075249	9801.102539
115.086555	113.019241
115.112152	30.96826
116.242554	27.644371
118.064896	2145.602295
118.073929	18.769022
119.063171	92.670631
143.07016	73.559464
143.106506	3225.444336
143.204651	13.295607
162.055603	138.553955
164.070847	787.319519
164.082291	15.9994
171.101685	960.843384
171.108276	42.27227
260.119202	49.646404
260.128693	1052.417847
288.12149	67.170898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222944
PEPMASS=356.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222944
SCANS=11461
41.039265	32.837379
45.033985	91.316315
59.04995	54.212383
69.069794	344.492218
97.064674	70.188576
115.075127	183.330276
117.891197	11.213959
118.064346	102.676102
119.083893	26.61557
143.10672	130.166946
186.05278	75.684387
193.083969	40.219116
211.093674	293.329071
356.145203	505.738495
356.151642	55.845188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222946
PEPMASS=583.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFN4DL8ACC [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34)
INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222946
SCANS=11463
273.071564	227.200012
273.075073	55.400707
273.0802	22.075039
353.055603	49.975651
361.162109	35.313908
367.070496	379.525116
368.082336	37.642277
383.17868	11.396923
467.122925	47.110809
468.130157	100.01606
471.079468	56.479568
471.085236	18.557547
527.145935	693.778748
554.18335	63.671619
583.188904	35.12841
583.209778	1927.225952
583.240173	85.811661
584.189026	22.184338
585.185486	14.140076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222947
PEPMASS=561.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFN4DL8ACC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34)
INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222947
SCANS=11464
23.87273	110.0
53.229912	11.0
77.117554	11.0
109.009567	573.0
111.025665	80.0
123.028755	181.0
135.041489	94.0
137.005325	3022.0
138.038391	60.0
138.520432	39.0
139.016235	356.728333
140.05336	93.0
151.021973	127.0
155.014389	52.0
157.023224	106.0
163.041183	59.0
165.624344	45.0
165.634445	96.0
166.032196	2139.047363
166.604095	51.0
194.028519	323.0
223.054108	73.0
253.028687	108.0
317.049255	55.0
328.063934	93.0
365.16275	150.0
365.177856	91.353798
366.725067	11.0
420.075653	94.0
430.130219	106.0
476.12561	106.0
855.575989	11.0
1034.057983	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222948
PEPMASS=436.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laropiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1
INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222948
SCANS=11465
28.600691	33.0
36.748196	11.0
44.717617	11.0
87.586632	70.0
89.039177	399.213776
89.046165	167.78624
90.048096	411.0
90.155434	11.0
94.039406	70.0
98.999664	565.0
102.132431	99.0
111.048836	91.0
123.129959	65.0
124.789421	57.0
125.007072	76.0
125.015503	46051.0
125.028519	397.0
125.082596	14.0
125.224915	49.0
125.416557	48.0
125.680534	11.0
125.773872	20.0
125.791489	25.0
125.895439	13.0
126.001068	56.0
126.038223	127.0
126.099937	16.0
126.216217	56.0
126.241074	13.0
126.396416	49.0
126.440559	25.0
126.474121	11.0
126.546547	23.0
126.993942	46.0
127.012367	5528.462891
127.459862	29.0
127.552078	30.0
128.189667	13.0
128.869858	59.0
129.232056	39.0
132.093719	75.0
172.052582	126.0
185.060989	152.0
186.010178	30.0
186.072296	192.0
187.069855	87.0
199.767654	11.0
220.045456	81.0
239.0858	46.0
250.03215	49.0
252.045319	84.0
254.051544	27.0
264.041138	104.0
264.049835	273.0
264.065674	179.0
264.158539	11.0
265.091095	32.0
265.997101	27.0
281.20108	11.0
292.042969	571.0
292.194305	40.0
293.037933	73.0
295.298004	33.0
297.068451	72.0
297.076569	75.0
297.090088	74.0
298.081879	2336.168945
299.075836	119.699997
299.748993	71.0
299.800659	34.0
300.075409	140.0
310.053833	1247.888184
311.067322	88.975525
312.693268	34.0
340.082977	61.0
344.421021	95.0
357.091858	1340.571655
357.109497	193.0
360.746307	29.0
366.159851	11.0
418.066162	149.0
470.375336	99.0
533.992188	11.0
754.150269	11.0
1035.937622	11.0
1158.678345	115.0
1197.061401	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222949
PEPMASS=458.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laropiprant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1
INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222949
SCANS=11466
43.018559	198.0
67.051979	157.0
75.318611	11.0
96.083687	11.0
97.054489	97.0
97.063774	39.0
97.102463	135.0
102.062607	76.0
123.042839	102.0
123.07943	147.0
123.100334	84.0
127.859131	17.0
177.12439	94.0
186.138718	93.0
211.135193	99.0
214.107803	12.0
289.052551	301.0
322.094635	69.0
325.160217	94.0
334.042114	79.0
367.215729	81.0
371.186951	73.0
417.189941	90.0
457.318817	97.0
832.868835	11.0
1110.952026	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222950
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99957-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
INCHI=InChI=1S/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3
INCHIAUX=RCEOCOMZMSAAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222950
SCANS=11467
43.017952	190.425858
53.03957	201.060806
55.054333	309.14679
58.996376	280.608124
69.031898	185.973648
69.069862	147.833572
73.065163	140.138275
77.037834	868.334351
78.967087	13593.105469
79.054642	1329.043213
81.033562	26.849346
81.069748	946.823181
83.050148	927.775696
91.054054	1773.202515
93.070007	1215.961914
95.048935	709.636414
95.085686	1399.283569
97.010635	4226.654785
97.065002	4892.012207
105.069832	2978.096436
106.997894	3044.085205
107.048843	3463.105225
107.084908	1415.407593
108.011139	52.728859
109.100159	1137.089722
110.070999	126.71373
111.026184	3567.770264
111.040703	97.826752
111.080696	288.533997
119.085999	1115.327026
120.058105	151.747177
121.066162	714.727234
123.080025	2442.39917
123.115845	79.641136
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317.156464	6214.222656
319.223785	37.399601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222951
PEPMASS=519.276
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone butyrate propionate [M+H]+
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016222951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222951
SCANS=11468
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337.179199	3022.746826
355.192383	941.555359
375.196106	409.514832
393.206848	534.302185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222952
PEPMASS=541.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone butyrate propionate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222952
SCANS=11469
29.985323	11.0
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626.534912	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016222953
PEPMASS=376.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENMD-2076 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
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INCHIAUX=BLQYVHBZHAISJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222953
SCANS=11470
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377.206207	43.268822
377.213867	17.721291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222954
PEPMASS=432.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiodazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MULPYFRDYRZMDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222954
SCANS=11471
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376.142242	1024.408447
416.117798	65.933037
432.144745	13443.973633
432.16861	234.797699
433.568909	39.457897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222955
PEPMASS=420.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zalospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AERLHOTUXIJQFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222955
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421.270721	158.603088
421.490326	32.958553
421.613068	17.109615
423.096436	31.504347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222956
PEPMASS=460.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL418416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1
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INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222956
SCANS=11473
44.044582	159.431381
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69.067795	65.867805
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196.07579	4954.050781
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211.074905	5349.640137
211.091507	42.46199
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222.056137	962.535706
226.086594	79.080185
228.101517	4781.336426
228.116943	31.218904
236.072479	40.773605
254.080658	3772.555908
264.136353	135.71666
267.112823	483.490814
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279.137939	2976.592285
279.150299	50.887589
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281.128082	99.378304
290.115204	16.350218
296.164856	959.826599
296.17572	33.588646
296.1875	19.304499
297.161804	76.129768
299.139374	3435.411377
299.149902	23.485744
299.181427	11.826601
321.154266	28.469751
322.144012	2262.820801
324.141357	69.876411
335.175629	405.99231
335.20285	34.236553
367.201111	8231.160156
367.226044	89.280357
367.231506	13.586198
368.191071	30.40346
368.745789	20.750443
392.194458	57.224136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222957
PEPMASS=446.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=THIOPROPAZATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3
INCHIAUX=AIUHRQHVWSUTGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222957
SCANS=11474
42.028381	236.079971
43.013004	473.987457
44.044014	83.882263
56.046127	387.427551
58.060902	185.745667
68.046165	175.494751
70.062889	3522.102295
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82.063446	819.440186
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86.058075	68.812691
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87.042664	9800.822266
87.052254	58.678555
87.60656	14.634086
88.074654	88.589699
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94.063095	109.981277
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97.074738	3281.201904
97.081352	127.385391
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98.059937	27.202374
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99.10257	127.329155
99.115433	16.618559
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100.074959	375.005463
110.082642	457.298004
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111.104637	60.486656
112.074448	87.390411
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116.070488	135.085464
125.106895	3267.495605
126.120651	95.13385
127.12262	430.81369
128.094162	73.039734
130.087372	80.328773
139.122177	183.372955
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142.085098	372.618378
142.091385	80.654243
143.117996	1073.90918
143.126831	49.774597
153.138107	308.324402
170.105423	972.532104
171.151047	72.472198
185.128082	9233.087891
185.143372	63.4776
185.255371	11.318
187.144089	57.861961
206.099823	110.494972
211.046005	224.017975
213.033005	93.790176
213.159836	12112.425781
213.179535	14.414017
214.042175	511.244385
214.112946	23.683516
214.387192	14.736485
233.005295	226.07457
239.076645	967.04657
246.01355	2180.575195
274.043823	661.507446
276.042877	129.13295
386.145325	250.279205
388.154938	35.669777
404.158356	74.091927
445.538147	35.511459
446.166138	3082.464844
446.189514	79.67189
447.211823	51.661026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222958
PEPMASS=310.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicyclomine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222958
SCANS=11475
39.017399	232.990219
41.033401	174.651962
44.044861	609.522095
45.028633	399.906525
53.035004	167.036453
55.050568	11140.993164
55.060497	127.330215
55.484947	15.916614
55.771431	13.851039
65.0364	89.603287
67.051544	4338.792969
69.067192	927.421997
69.108864	10.486404
70.062294	70.697105
72.078461	1817.614136
72.087769	16.982283
73.026093	1950.783325
73.03437	46.190407
77.037018	251.163239
79.052498	458.797882
81.067932	3290.043457
83.047714	46.925583
83.08403	12889.802734
83.091957	174.422913
91.053444	142.475037
93.068604	777.699341
95.084381	6486.371582
95.0924	75.70491
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100.11087	3856.837891
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107.082832	64.892059
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109.100388	9137.823242
109.114174	130.149109
111.07946	73.727699
118.121811	825.331177
118.127617	33.107571
123.116653	1045.064087
125.059021	121.097717
133.101593	28.703798
153.089478	457.617645
155.106934	4341.436035
156.475861	14.123683
165.163635	3060.541016
175.147751	145.568085
193.158432	66.429237
237.184708	3573.410156
310.274353	881.48114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222959
PEPMASS=436.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laropiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1
INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222959
SCANS=11476
81.031029	108.0
97.063499	56.0
125.015244	1538.510498
125.032059	36.0
125.922279	26.0
126.142685	55.0
127.01329	726.0
137.05899	87.0
153.087143	58.0
185.06308	70.0
207.099915	84.0
233.113632	94.0
259.058228	99.0
265.142822	126.0
289.176971	71.0
298.079132	229.766937
307.155548	94.0
319.114105	122.0
357.086792	79.0
419.869995	25.0
436.202881	150.555939
688.038513	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222960
PEPMASS=379.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99957-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
INCHI=InChI=1S/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3
INCHIAUX=RCEOCOMZMSAAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222960
SCANS=11477
43.012409	154.65361
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195.11731	408.284485
197.096619	76.628128
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209.131424	193.966095
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221.101395	71.805641
223.149506	203.661819
225.124115	231.957672
227.145615	189.622437
227.178543	50.67046
232.125336	166.256256
235.154251	237.101273
237.158249	91.402824
238.134216	154.659088
239.087799	107.371872
241.103546	138.098541
241.158997	241.290161
245.099213	182.109695
247.147949	395.757416
253.158249	817.24762
257.102814	82.828178
257.13678	261.774689
259.115784	405.949249
265.1586	720.308228
267.174805	232.0
270.16156	128.129501
271.11673	70.75489
271.167572	607.163879
273.126587	177.200043
275.147705	750.731567
281.136292	231.264679
283.166656	365.026276
289.158264	106.88166
299.146973	938.555054
317.156921	2806.099609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222961
PEPMASS=585.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta3-AR agonist 2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O
INCHI=InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36)
INCHIAUX=UCLMKQWLGHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222961
SCANS=11478
160.074341	71.654655
370.211823	69.89357
398.200867	58.927357
432.159515	297.469452
454.139954	164.884201
472.154999	105.260872
488.236481	47.829987
567.22229	101.40168
585.224487	125.123367
585.240662	356.950958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222962
PEPMASS=563.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta3-AR agonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O
INCHI=InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36)
INCHIAUX=UCLMKQWLGHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222962
SCANS=11479
41.032555	65.258629
51.018028	32.603451
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55.050678	2490.151367
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62.021282	40.044525
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545.244507	276.295227
563.255249	326.656677
564.250488	44.643215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222963
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7885701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1
INCHI=InChI=1S/C23H28N2O4/c1-28-19-5-2-4-17(14-19)23(27)9-12-25(13-10-23)15-18(26)16-29-22-7-3-6-21-20(22)8-11-24-21/h2-8,11,14,18,24,26-27H,9-10,12-13,15-16H2,1H3
INCHIAUX=KZSLICBPVRGZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222963
SCANS=11480
41.032284	159.71521
42.028664	1496.177856
43.049488	75.684616
44.044407	2368.349121
54.029537	23.427107
55.050827	263.655457
56.045986	3036.48291
57.029675	155.139053
57.053818	144.581711
58.025745	45.286652
58.061787	350.875092
60.042252	145.134735
67.039238	102.079338
67.050102	153.031403
68.047333	434.188751
70.026154	53.29932
70.062805	3837.354248
71.073479	28.547657
72.042038	85.685318
74.058769	180.617935
79.05265	107.105339
80.047729	72.685005
82.063286	1048.727051
84.042953	972.841125
84.049469	36.53791
84.079239	3124.086426
84.091232	44.638348
86.058464	3068.847168
86.073349	78.400101
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91.052444	1377.592896
91.061211	46.27206
92.048042	65.384773
93.068909	93.818176
94.063652	594.051208
96.079491	1047.647949
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100.074501	1928.746582
100.085258	27.886
103.05394	314.946716
104.048134	262.752625
105.068497	438.221985
107.04805	497.444153
107.057343	66.603249
109.064049	136.594742
110.058968	125.890656
112.07515	3960.692139
115.052719	386.482147
116.048416	520.824585
117.069695	350.779999
118.042091	208.676163
118.06459	1815.56604
119.048584	439.435211
121.063782	1205.411255
125.081238	43.70068
128.063156	103.617805
129.069199	442.298218
130.07663	78.320557
131.048294	282.781525
131.083328	207.169952
132.042801	473.81662
133.051514	160.119247
133.064041	2729.240234
133.071136	103.90123
134.073212	342.836548
135.043335	95.165276
139.098175	175.580475
141.069656	47.710339
142.066055	75.861191
143.073212	381.761566
143.085007	83.443665
144.055115	204.851532
144.080185	1574.815918
146.059738	3981.071533
146.073547	595.983521
146.095673	69.001289
148.086365	247.757675
151.07515	110.973991
155.061386	160.098526
157.054291	69.225632
158.05986	572.46698
158.073029	383.004944
158.095993	405.668915
158.106613	72.364822
160.08931	41.165966
161.096649	1250.46167
170.06041	1126.54895
170.070114	66.663979
172.075348	1661.098145
172.083206	86.54303
173.095261	706.031433
174.091095	191.889023
176.070541	436.732605
184.076462	110.474808
185.092697	35.504692
186.091217	1829.705444
188.071182	1830.254395
189.112778	170.432358
190.123199	570.414001
191.090271	56.704834
192.13887	415.920685
199.113373	65.950798
200.069946	104.301369
201.102585	97.355583
202.087189	509.290863
202.122635	1844.584839
204.138153	6206.695801
204.149109	105.040268
206.11731	350.701965
216.139816	149.727112
218.154556	150.653519
219.112579	1914.692383
220.133865	1238.814941
228.136688	168.46048
231.113754	276.683044
231.160202	43.985077
232.135635	209.030884
234.14949	553.987061
246.14888	11058.602539
246.164825	182.510605
248.411194	18.901857
264.159149	2143.338135
265.148987	34.068771
361.191772	128.16066
379.202179	4407.442871
380.220062	30.832317
397.213135	961.311035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222964
PEPMASS=449.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M-83 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12
INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)
INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222964
SCANS=11481
23.850164	111.0
81.052238	130.0
152.064758	106.0
153.07196	472.860596
153.723267	21.0
154.249481	12.0
164.058228	82.0
166.076096	82.0
167.070053	210.0
167.921021	100.0
177.102158	607.0
178.075439	761.844543
179.002869	22.0
179.07222	29.0
179.086304	151.0
180.080109	1286.5
187.158569	23.0
190.064667	778.969421
190.1073	89.0
192.030792	38.0
192.067154	129.0
192.111328	28.0
193.085632	97.0
194.410446	87.0
195.109634	190.0
205.077469	142.0
206.088165	110.0
207.047943	36.0
207.0914	5841.932617
207.11348	63.0
207.79213	25.0
208.086548	123.0
208.326782	50.0
211.094742	123.0
211.501114	40.0
216.39888	24.0
220.561264	11.0
225.104843	176.0
235.097076	672.223572
236.108673	97.0
248.114227	119.0
292.079376	70.0
296.133057	79.0
306.118683	177.0
306.126923	27.0
307.097748	97.0
312.127411	67.0
316.113525	110.0
333.113098	86.0
334.117126	328.0
334.970306	11.0
356.108063	106.0
366.14566	363.0
366.590088	44.0
369.183777	57.0
374.103912	76.0
431.193115	108.0
449.150665	112.0
577.476807	20.0
649.030029	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222965
PEPMASS=427.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M-83 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12
INCHI=InChI=1S/C21H22N4O6/c1-9-15(23-10-3-5-11(26)6-4-10)18(28)14-12(8-31-20(22)29)21(30-2)19-13(24-19)7-25(21)16(14)17(9)27/h3-6,12-13,19,23-24,26H,7-8H2,1-2H3,(H2,22,29)
INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222965
SCANS=11482
65.034546	59.905254
67.05056	64.317947
79.052498	84.670784
84.043419	73.048615
86.058876	40.012989
107.047813	106.306595
108.043541	155.667496
109.0513	167.747482
131.059006	69.429276
132.067825	438.8013
144.045517	102.873322
146.058731	111.369591
172.039627	34.495029
174.054092	125.278069
202.047867	59.671085
207.097977	26.374222
215.081009	450.326019
226.076736	37.686989
227.081299	107.195297
240.073441	63.81736
241.083191	135.769928
261.102264	78.072578
277.096405	63.193604
280.086731	169.070114
288.113525	46.841129
290.128571	42.350887
291.114349	112.855988
293.087769	85.679138
304.107758	98.451424
306.089966	19.250473
306.120941	209.106537
307.107758	356.434906
308.081512	143.83046
308.141754	58.297237
315.100006	132.526215
316.109711	987.32019
317.114899	1350.690063
318.093719	134.276596
318.12854	75.920647
321.11087	258.192352
323.104797	172.302994
332.103302	206.306763
333.112793	708.66803
334.089661	50.559326
334.118256	3852.133301
335.139923	62.846325
336.136475	555.152222
338.15274	256.747223
338.161621	24.411451
349.119751	112.664925
351.119202	126.367905
366.142975	601.094055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222966
PEPMASS=581.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmesartan medoxomil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222966
SCANS=11483
229.071289	31.025776
350.16687	12.921313
350.172638	65.48053
379.18811	15.424094
379.192566	27.547823
407.183258	18.604668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222967
PEPMASS=559.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmesartan medoxomil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222967
SCANS=11484
40.352108	41.0
43.014183	108.0
82.063606	91.0
105.044846	98.0
113.023338	169.0
134.083694	91.0
136.111847	79.0
140.050217	122.0
147.894821	44.0
152.058945	127.0
167.085587	87.0
177.10202	672.0
177.802933	11.0
178.0811	239.155167
179.07222	93.0
179.085251	770.241638
180.074036	168.0
189.099518	69.0
190.066162	102.0
192.061264	72.0
192.08197	171.0
193.06163	131.0
195.092087	102.0
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205.102203	119.0
206.077301	124.0
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207.091171	4891.899902
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208.102417	108.0
208.197586	27.0
221.112076	76.0
233.106445	140.0
235.028748	22.0
235.084122	48.0
235.09874	1300.210205
247.123184	60.0
249.104797	82.0
274.132904	80.0
275.106323	30.0
275.114136	73.0
275.121948	47.0
429.214294	180.0
429.22876	68.0
430.195709	93.0
528.110596	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222968
PEPMASS=479.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-1611 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1
INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)
INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222968
SCANS=11485
161.056412	434.170288
277.105896	196.746826
342.07605	54.426266
415.173096	236.352463
479.136749	685.956116
479.155975	45.951065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222969
PEPMASS=457.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-1611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(C)cnc1NS(=O)(=O)c1c(-c2ccc(CC(C)(C)C(=O)O)cc2)nccc1
INCHI=InChI=1S/C22H24N4O5S/c1-14-13-24-19(20(25-14)31-4)26-32(29,30)17-6-5-11-23-18(17)16-9-7-15(8-10-16)12-22(2,3)21(27)28/h5-11,13H,12H2,1-4H3,(H,24,26)(H,27,28)
INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222969
SCANS=11486
55.050945	151.472061
56.045498	23.206213
67.026001	460.106873
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70.062653	22.728155
80.034492	58.595154
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84.079941	62.451633
88.075111	13.839715
93.043404	194.630875
94.050568	408.422974
96.054123	458.983673
97.074867	21.576584
98.094063	58.214645
108.055504	257.933044
109.062149	871.201416
110.07061	2958.814941
110.085716	37.157055
111.054314	345.451233
111.088577	16.325253
113.105789	11.951941
121.063858	241.000046
122.048256	111.209778
124.050568	251.135773
125.058281	339.313873
125.107407	20.267998
128.08403	38.330521
128.09494	11.856315
138.06604	971.717407
139.052063	101.657379
139.073898	7960.430176
139.969604	21.595367
142.139694	23.100475
166.064728	300.383667
168.080795	4594.827637
168.093582	93.692657
180.077728	35.220123
192.081543	57.699322
193.088684	100.53302
194.095703	177.811264
207.100647	41.645958
208.112228	171.736084
209.135941	33.837955
210.127792	154.124054
218.027817	82.760773
224.144455	40.525097
226.123093	43.27755
230.027298	1044.651489
244.04335	64.30555
254.062653	51.44648
256.12915	80.653603
256.135864	131.672165
272.071136	290.380219
274.088409	41.300201
274.094452	27.941441
274.12674	45.496284
283.013855	20.235622
283.02179	14.549089
284.964966	21.877382
286.090057	80.477783
289.12085	78.880478
291.124908	103.448097
305.13739	146.658554
306.14679	1134.19104
306.155518	122.536629
318.077698	26.90694
320.094604	358.444336
325.065399	18.109997
325.071228	11.924479
326.152527	76.67923
330.161011	103.708099
332.162811	99.153236
332.172089	63.643143
343.149872	42.816658
347.178772	279.191315
347.186523	1250.166992
370.108459	56.261005
375.181763	141.470901
376.169403	17.083658
393.191986	3761.857666
395.158234	14.90364
411.134308	163.872726
411.148682	1738.976196
411.167236	34.230598
455.177429	139.731308
455.198242	19.699497
457.153442	1135.361328
458.170715	27.174269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222970
PEPMASS=455.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teflutixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCC2c3c(cc(F)cc3)Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C23H26F4N2OS/c24-17-4-5-19-18(2-1-7-28-8-10-29(11-9-28)12-13-30)20-14-16(23(25,26)27)3-6-21(20)31-22(19)15-17/h3-6,14-15,18,30H,1-2,7-13H2
INCHIAUX=BJWAPFORUPUXRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222970
SCANS=11487
38.011089	34.025677
41.032928	53.935619
42.02866	222.428726
43.047886	40.484619
44.044334	284.449554
45.028801	89.729515
56.046314	752.264893
57.054752	194.147202
68.04847	139.378967
69.041489	73.004852
70.062492	2234.046387
72.078331	181.294113
74.05793	857.651245
82.064255	339.697876
83.059158	15.53841
84.067841	103.3423
84.079071	1928.277344
84.08876	31.284672
86.058594	86.224167
86.094772	632.185608
88.074257	1496.6427
88.082703	19.215044
96.079086	101.604332
97.075851	656.357727
97.085014	90.813683
98.095146	2919.742676
98.1091	48.34079
99.091492	255.932999
100.074608	1397.672729
102.089645	119.245537
109.043236	54.846478
111.089943	172.622742
111.106071	22.953062
113.106705	1166.716309
113.11689	63.482422
114.091187	74.595535
123.091995	21.850542
125.106148	237.794403
125.110687	63.904408
128.094101	163.4888
129.07074	28.178085
131.117249	169.254517
135.061569	44.722298
139.123779	236.193481
141.138962	1389.131592
143.118179	272.878448
147.061768	31.859348
148.06871	88.882828
152.129333	61.890434
153.138184	185.899628
198.063782	61.393856
229.029938	24.899757
243.027634	59.879559
261.016083	195.5271
265.028137	51.42939
265.034576	70.599632
269.043732	38.8256
281.077209	16.104769
283.019958	3129.701416
287.068604	35.7542
301.043396	33.413452
301.051819	95.2743
303.060364	197.480881
303.065735	34.862125
305.055054	120.906067
305.062378	244.471039
307.073364	59.618362
323.050903	328.824829
325.067566	2750.266846
325.082672	25.654636
326.061188	74.323303
328.092773	28.650948
338.102753	65.397919
342.103149	63.132256
348.102386	216.167023
358.107086	73.376953
362.121429	232.509979
363.110107	23.70204
367.124512	36.951313
368.109253	233.709381
370.098724	25.392639
380.106171	19.711184
386.128174	61.353058
390.137299	324.784912
395.158295	469.939667
395.163849	20.805521
396.152039	48.425117
408.128174	45.570297
409.13089	85.568321
415.153198	26.109127
415.165405	1004.453613
435.171204	707.943848
436.169037	55.943634
453.162842	337.117706
455.177979	12801.124023
455.200897	63.854649
456.16214	20.243191
456.20755	109.275368
456.216095	16.580597
456.402679	17.820047
456.893829	44.072861
457.175995	511.627563
457.877747	13.011942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222971
PEPMASS=526.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222971
SCANS=11488
39.017494	87.843353
41.033669	58.057133
55.015053	34.050533
55.050335	69.769615
67.051811	947.9505
67.056786	84.538994
68.047218	177.004562
68.994514	43.640869
69.067665	110.08168
79.052727	230.356247
80.047142	31.412117
81.068008	629.024292
82.064392	32.140961
83.084671	70.66452
91.052574	86.343697
93.069717	317.627167
94.063232	146.10376
95.047592	206.328461
95.083961	172.65477
96.043762	699.56366
96.052498	35.52726
98.058182	52.496506
105.069138	770.85022
107.084892	128.66394
108.080536	308.768951
109.064362	363.448364
109.100578	2227.748779
109.111359	48.880581
110.022652	176.593811
114.053925	218.951523
119.085052	169.142731
121.065895	147.172226
122.095924	55.120953
128.031113	22.727306
131.070892	12.453736
131.086441	13.483318
133.061676	42.913784
133.064804	1190.521362
133.084915	69.919319
136.001831	263.152618
136.040024	16.360348
137.095551	213.306702
138.020493	38.221245
146.097397	145.630905
147.078247	126.728905
150.091034	541.593872
151.074753	22.31012
152.035339	38.721489
154.014282	156.365692
154.12204	13.933992
158.096771	61.180721
159.080048	57.692173
166.068893	20.789677
166.123291	26.177217
169.089233	38.191525
170.04393	64.825523
173.095184	35.398899
175.074844	18.968208
177.065063	64.116302
178.013184	46.06179
187.073929	45.636673
192.076492	11.669983
193.103088	27.784393
196.02272	32.605831
198.092499	49.84185
200.106445	61.095207
205.061569	204.638794
212.106827	51.136478
214.08638	51.395931
224.068741	21.593765
225.054184	20.918598
228.100342	37.371033
231.041229	362.312653
232.093979	27.540707
241.096558	17.61845
242.081589	205.764236
247.071274	98.314751
249.051071	137.62738
257.135864	23.630135
259.105316	37.529083
260.090637	43.260208
268.173889	10.164892
273.052185	32.731598
291.064575	61.016773
295.106903	43.58654
309.118683	77.285286
310.154755	203.919022
311.140991	289.149506
312.16626	46.121605
313.118134	30.900845
325.10965	39.377945
325.120514	112.475746
336.132721	118.837669
337.109924	89.870598
337.118256	413.04422
354.144073	132.732941
355.127869	146.376312
373.14032	95.706093
377.189606	34.771767
395.197968	102.067078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222972
PEPMASS=548.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222972
SCANS=11489
243.071732	30.27474
243.077911	64.17173
284.164001	39.025436
287.055359	100.738304
287.06485	1026.036621
350.17392	15.621133
505.246002	31.551332
548.237549	2395.77832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222973
PEPMASS=334.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222973
SCANS=11490
39.015827	167.628647
41.033146	267.670135
45.028465	810.928833
55.051872	84.136612
57.030422	224.557846
59.045574	438.489319
69.067429	2908.070557
69.075432	44.627903
73.062721	187.800003
79.019714	47.475559
87.079185	94.262306
97.063599	329.725311
115.057602	42.245102
115.074532	2665.74292
118.064598	559.681152
143.106659	1083.422119
164.070404	195.032166
171.100769	127.101273
260.127319	366.630859
288.123535	65.06147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222974
PEPMASS=356.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222974
SCANS=11491
69.06842	104.68943
115.073944	86.811478
211.092194	125.056061
356.145355	131.524536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222975
PEPMASS=561.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFN4DL8ACC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34)
INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222975
SCANS=11492
41.032898	27.0191
57.066086	613.95929
65.035011	234.475906
68.978287	19.685499
79.051826	24.913422
87.078133	62.514114
91.054222	38.822147
108.002235	48.522861
109.01001	1556.670288
109.019463	51.888561
111.005852	83.46048
111.024651	163.041824
121.027092	15.056725
123.025597	785.342834
123.032257	86.154404
125.021568	48.531357
125.041054	59.479717
132.044388	33.093838
133.028397	64.654617
135.042786	177.570129
137.005219	9432.716797
137.017487	91.071976
137.023972	17.497873
137.760452	19.078224
138.005234	215.04747
138.034531	27.606539
138.316727	37.434372
139.000687	524.916077
139.010101	20.46693
139.021378	1060.207642
139.031158	32.054832
140.0271	35.457561
140.055359	168.201218
141.017914	46.464924
149.005173	329.951874
149.023041	92.503357
150.037628	70.014084
151.021194	522.670654
151.039154	157.803955
153.038651	100.517738
155.015793	253.037125
157.010712	19.589973
163.035873	51.845863
166.031906	9918.93457
166.044876	64.869286
167.029251	62.26564
167.394318	11.573103
168.027969	480.815582
177.020004	115.664589
190.052124	57.416912
191.03447	155.24263
194.027176	882.014587
195.041458	46.41552
195.061417	30.85113
206.045746	33.668842
211.078339	45.79686
221.044296	29.937557
223.054977	104.989517
234.040726	127.095123
237.109726	18.362894
251.088943	102.36882
253.033463	81.374245
298.054657	32.384129
309.096954	168.393097
328.06546	10.094858
344.058167	42.334415
346.076019	25.911734
358.069641	18.600225
362.070831	32.528294
365.15979	692.769104
366.157166	10.013243
374.067169	259.888611
375.079681	36.204334
376.07605	55.2705
376.088989	46.660736
385.130829	13.525696
391.122559	41.837296
402.135193	53.100849
418.133545	71.517982
419.114044	26.677324
420.06897	51.882271
420.075409	483.103546
430.132263	193.188705
431.141266	55.675022
447.186859	96.419029
448.141632	15.194398
448.149292	83.553192
458.122223	30.714598
459.152832	38.007137
460.162811	51.503822
476.124084	112.100677
476.129395	16.392803
476.136505	652.202881
476.141968	28.535244
477.123413	64.697998
477.13681	31.710417
532.177856	28.264179
532.193359	24.132101
532.198853	268.645447
562.226379	44.830032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222976
PEPMASS=541.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone butyrate propionate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3
INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222976
SCANS=11493
32.850418	130.0
59.058933	99.0
69.067596	114.0
69.076736	26.0
123.079796	24.0
124.365585	12.0
307.136261	86.0
433.200897	83.0
433.256744	113.0
453.195129	107.0
813.410461	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222977
PEPMASS=519.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone butyrate propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3
INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222977
SCANS=11494
43.012417	368.722656
43.049221	139.017776
55.051456	201.292313
57.030209	9668.854492
57.037746	200.380508
67.052376	158.03627
69.033554	75.911804
69.066963	273.689911
71.04731	281.839966
77.036469	291.426727
79.051674	241.487198
81.067795	105.920341
83.046883	101.504272
83.082634	247.929581
91.052956	651.522766
93.068558	429.294434
95.049316	271.656464
95.084717	1011.160034
97.063515	291.496552
105.068932	866.579102
107.050011	140.62944
107.084648	2048.454834
109.100754	428.805115
111.042648	140.636566
111.078987	234.399704
115.038734	898.43457
115.052628	92.265297
115.07608	59.292316
117.069801	375.271545
119.084915	1282.331543
121.063835	2345.135986
121.100723	888.960938
122.075508	61.539124
123.080818	694.063293
128.062256	147.875534
131.086105	597.025452
132.056686	304.753204
133.101028	993.316162
135.079926	2242.851318
137.09642	232.787338
142.077759	79.495026
143.085464	584.669128
145.064636	294.241089
145.100998	511.72406
147.080185	3569.017334
149.094498	800.84491
151.076828	88.450928
153.090302	1144.868408
155.085632	91.027023
157.10228	295.594574
159.079834	1948.782471
161.096497	754.326477
165.07132	147.911102
167.106125	992.30658
169.1026	90.920341
171.079605	2028.297241
171.117691	215.814362
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233.108643	128.0
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237.090805	74.743248
237.128464	386.344391
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239.143188	238.319336
244.126236	73.672127
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249.162949	75.566147
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259.112061	229.541245
261.12674	535.796326
263.143341	1669.294189
266.163025	94.761024
267.172485	257.78891
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274.136902	76.034859
275.142944	575.860596
277.122345	270.029205
277.158661	1843.754761
279.140808	185.523453
279.174561	3419.973633
281.15509	137.97438
283.147095	88.575386
286.133881	393.74588
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291.174316	2843.331299
295.172455	426.136536
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304.145569	144.371979
306.16275	371.120056
309.187103	458.283081
311.164398	291.265289
315.174683	89.89402
319.168427	2367.611328
337.179779	1693.082886
355.190063	448.540527
393.204987	141.655045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222978
PEPMASS=453.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tafluprost [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1
INCHI=InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3
INCHIAUX=WSNODXPBBALQOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222978
SCANS=11495
43.014183	150.0
59.056522	99.0
80.947632	107.0
187.143524	112.0
237.116104	120.0
264.166779	120.0
321.17395	119.0
357.897461	11.0
396.239441	75.0
451.270111	58.0
453.240753	95.0
453.28421	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222979
PEPMASS=420.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zalospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3C=CC(C4C=CC43)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2
INCHIAUX=AERLHOTUXIJQFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222979
SCANS=11496
53.013474	76.597855
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91.053596	634.017761
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95.060005	908.274353
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98.023407	1206.341553
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103.053764	551.618713
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106.039948	331.532013
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120.054665	379.531036
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121.074387	205.608948
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122.060989	148.626541
122.071053	37277.910156
122.083443	272.508667
122.538101	47.770416
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123.067253	191.766266
128.060333	364.35968
129.069458	467.492462
131.085815	1302.145386
133.063065	233.631592
136.085403	245.689636
148.086502	4942.118652
148.106003	64.192093
150.102692	3162.946045
150.11293	68.02179
152.070267	3278.916748
157.061905	180.91803
158.095657	176.53421
195.105042	29.332443
195.112259	1475.330688
202.088242	433.492493
214.087189	1536.30481
214.103043	63.122658
221.129196	85.85302
256.13327	2823.641602
299.174744	2325.919678
299.183472	76.928429
316.164734	27.766884
316.177185	9006.272461
316.193115	67.956474
325.192841	219.608002
377.195312	284.417877
420.083313	31.012419
420.239746	24643.470703
420.263763	41.228924
421.088257	28.946114
421.277832	21.408794
421.446075	23.718729
421.809204	30.9893
422.091187	11.561843
422.300964	17.280472
422.990631	13.955251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222980
PEPMASS=310.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicyclomine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
INCHI=InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
INCHIAUX=CURUTKGFNZGFSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222980
SCANS=11497
39.023285	261.02536
41.038643	247.203033
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44.049828	975.683167
45.033779	327.096466
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84.009125	17.682291
91.053391	106.467773
93.06945	531.020325
93.073357	82.273582
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95.097038	127.354965
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96.067459	11.483799
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99.043571	162.562836
100.112091	4592.259277
100.120575	81.150352
105.070053	45.120491
107.086273	58.370781
109.065094	282.865173
109.101135	9687.803711
109.114288	84.216972
109.623734	15.309184
109.904961	11.350685
111.080406	143.480865
111.116058	66.549629
118.122841	801.926819
118.130943	42.336609
121.099854	32.071415
123.117256	1232.196777
125.057121	38.482346
133.100739	135.248291
141.090347	107.213478
153.090515	312.556458
155.106613	4271.25293
165.148758	46.639969
165.15509	36.844437
165.163818	3417.63501
165.179047	49.833565
175.149002	214.155029
193.160889	52.446075
237.174591	48.684368
237.184952	3874.601074
237.194107	53.213066
310.265991	37.113529
310.275055	875.242798
310.282471	32.547302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222981
PEPMASS=379.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99957-90-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCSSCC12CCC(=O)C=C1CCC1C3CCC(=O)C3(C)CCC12
INCHI=InChI=1S/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3
INCHIAUX=RCEOCOMZMSAAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222981
SCANS=11498
43.018085	360.764923
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227.142853	194.969193
229.103455	142.042892
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233.12999	103.763008
235.148224	201.054138
237.129288	112.694641
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239.087341	181.562027
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241.104889	362.146851
241.159866	319.775055
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253.15831	948.030579
257.135101	266.273804
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265.158936	993.632019
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285.18634	222.813034
289.160706	224.827515
299.146118	1113.726074
317.156464	4426.912109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222983
PEPMASS=432.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiodazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)c4nnc(SC)o4)CC3)nc2c1
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INCHIAUX=MULPYFRDYRZMDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222983
SCANS=11500
44.049938	76.387131
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376.163422	35.872166
416.110992	98.565727
432.145508	13167.167969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222985
PEPMASS=563.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta3-AR agonist 2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1ccc(N2CCC(NCC(O)c3cc(NS(C)(=O)=O)c(O)cc3)CC2)cc1)C(=O)O
INCHI=InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36)
INCHIAUX=UCLMKQWLGHPTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222985
SCANS=11502
39.022945	53.907097
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432.159454	15905.679688
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433.187347	68.86087
434.158203	1140.106812
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435.173462	33.299206
466.24649	52.678131
545.240906	125.855919
546.237244	49.626022
563.255859	400.15799
564.25116	35.464436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222986
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7885701 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C2(O)CCN(CC(O)COc3c4cc[nH]c4ccc3)CC2)c1
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INCHIAUX=KZSLICBPVRGZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222986
SCANS=11503
42.03397	2214.372314
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144.08046	2654.776611
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148.075043	661.506165
148.08905	59.044426
158.060196	592.109497
160.077103	1296.421509
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172.075775	2421.222412
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175.09906	88.480438
176.069717	815.189514
185.082504	81.047241
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188.071411	1983.669556
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204.138077	7000.212402
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216.137863	333.743103
218.117844	119.320885
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220.13446	1671.357666
228.138718	267.371582
230.150208	90.635185
231.111542	520.890259
234.148636	986.668152
246.148972	12032.881836
249.169266	96.996925
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361.191895	243.304657
379.202423	4037.374268
379.268829	67.212105
397.213745	1118.719238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222988
PEPMASS=427.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M-83 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(Nc4ccc(O)cc4)C3=O)N1CC1NC12
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INCHIAUX=HNTGDFCASLOZEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222988
SCANS=11505
71.048744	19.161346
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317.0867	48.883751
317.115936	1962.742676
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333.110748	635.714722
333.11557	44.042004
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334.118652	4481.066895
334.134918	24.99729
334.142151	85.577484
335.110443	33.866554
335.125916	200.156174
335.235413	13.658149
336.138885	56.579395
337.109711	64.066414
338.15155	361.02359
349.116119	15.771121
349.122986	42.267693
349.145477	36.387299
351.121338	107.48513
366.144135	289.407898
366.15155	94.979919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222989
PEPMASS=475.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picloxydine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=Nc1ccc(Cl)cc1)N=C(N)N1CCN(C(N)=NC(N)=Nc2ccc(Cl)cc2)CC1
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INCHIAUX=YNCLPFSAZFGQCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222989
SCANS=11506
44.049164	52.608501
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153.020523	432.408325
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170.04808	825.681946
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222.077972	57.487038
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281.128174	1164.015381
283.120148	96.904297
289.098572	227.191895
306.122864	2050.635498
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323.143036	27.348137
331.114929	97.779251
441.11087	56.379639
458.136505	91.539314
460.133209	51.420891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222990
PEPMASS=482.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL418416 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1
INCHI=InChI=1S/C28H33N3O3/c1-3-30-28(32)31-23-8-6-7-21(18-23)25(17-20-13-15-29-16-14-20)22-11-12-26(33-2)27(19-22)34-24-9-4-5-10-24/h6-8,11-16,18-19,24-25H,3-5,9-10,17H2,1-2H3,(H2,30,31,32)
INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222990
SCANS=11507
375.169769	32.736839
390.188965	56.526958
414.178223	46.765972
482.241486	182.101898
482.249176	25.651995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222991
PEPMASS=460.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL418416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)Nc1cccc(C(Cc2ccncc2)c2cc(OC3CCCC3)c(OC)cc2)c1
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INCHIAUX=XBBWPKPECQYWAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222991
SCANS=11508
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368.138092	38.961784
368.888824	11.560789
392.195618	115.929749
460.259064	56.69627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222992
PEPMASS=559.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmesartan medoxomil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1nc(C(C)(C)O)c(C(=O)OCc2c(C)oc(=O)o2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
INCHIAUX=UQGKUQLKSCSZGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222992
SCANS=11509
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319.111298	86.938835
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340.152283	39.074768
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355.195343	66.434807
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411.195587	73.642616
429.203796	1414.957275
430.188354	44.715141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222993
PEPMASS=581.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmesartan medoxomil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222993
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350.18515	24.308479
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451.18338	31.482401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222994
PEPMASS=479.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222994
SCANS=11511
161.056244	386.725006
277.106781	155.843353
415.171021	103.967819
417.185883	53.475342
479.136047	792.554993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222995
PEPMASS=457.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-1611 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CDBNTQYPMBJKQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222995
SCANS=11512
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457.154205	1245.490234
457.173706	340.965454
457.200531	61.553894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222996
PEPMASS=455.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teflutixol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BJWAPFORUPUXRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222996
SCANS=11513
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016222997
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=AIUHRQHVWSUTGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222997
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404.152313	13.742332
446.166534	3759.339111
447.490295	18.995068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222998
PEPMASS=564.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222998
SCANS=11515
38.963928	240.393967
38.964516	28.323942
564.211792	939.324158
565.226318	51.500553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016222999
PEPMASS=526.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016222999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016222999
SCANS=11516
41.039154	46.850872
43.054573	96.845741
54.033813	56.305817
55.053852	179.630402
67.053963	1611.103638
68.049728	433.546783
69.069565	251.372025
70.06443	70.533844
77.038956	72.012161
79.054779	423.270264
80.050392	23.044308
81.033295	152.719559
81.07	1552.682739
91.053719	283.474091
93.059738	69.742538
93.069878	801.611145
94.028725	121.663971
95.048111	469.419647
95.073418	18.686279
95.084984	570.002014
96.044144	1521.709351
96.05249	38.371891
98.059647	50.222218
103.054054	27.522738
105.06945	1958.415649
107.085709	184.613266
108.080612	828.797852
109.064178	692.608459
109.073463	47.714237
109.101151	4534.03125
109.107979	178.462021
110.023247	335.613678
114.05526	259.82666
117.070145	139.704712
119.084259	108.396957
121.065239	426.641083
121.100563	67.672668
122.097466	314.278778
124.039818	68.047997
128.035187	53.080544
129.070663	160.19545
131.085571	141.525116
132.079437	130.399185
133.064957	2398.410156
135.080566	65.868431
136.00351	334.350708
137.095825	763.435669
144.082428	136.09375
145.066422	143.239868
146.096756	245.766647
147.080063	487.962189
149.059952	61.737293
150.091385	978.859558
151.074905	50.096085
152.032791	61.990234
154.013214	275.548218
154.12175	75.169617
156.079239	36.2565
158.098465	100.940018
160.07486	80.900314
160.114258	33.180321
166.061996	75.923393
170.04483	71.35498
172.076599	94.970558
172.112595	65.88929
174.089935	129.279999
175.048843	87.902893
176.069305	37.411663
177.066208	84.299309
184.111008	95.634148
186.091431	193.928802
188.105469	134.958054
191.042252	87.843422
196.0215	23.449875
205.053055	38.889587
205.060471	784.601135
212.106934	105.626556
213.099854	25.692593
214.087494	303.663696
218.065369	36.290146
224.069061	65.315987
225.101593	61.535969
226.089218	48.857578
228.104538	56.339016
231.040878	490.135651
240.141495	29.56155
241.097092	222.299622
242.081665	412.30777
247.07164	220.770035
249.049759	307.765167
249.159348	42.741386
259.080688	30.408958
259.102386	27.823551
259.108063	92.306015
260.081268	24.701473
260.089478	202.166473
268.167938	108.495659
271.073059	112.774582
273.051208	32.080864
281.124573	76.235191
291.062866	48.994434
295.107819	119.622185
308.138672	107.330048
309.123718	193.915085
310.157501	391.785461
311.139252	420.758759
313.116455	32.287216
325.118713	537.588379
326.1492	114.106598
330.167633	58.091038
336.134247	288.982574
336.15863	11.181434
337.1185	1063.730713
354.141663	235.703995
354.147278	85.07196
355.130066	655.630676
356.126495	29.974716
367.199341	70.509224
372.155273	64.953224
377.188232	112.771484
395.193268	56.881588
413.20459	35.136642
490.233002	38.706387
508.245361	25.633307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223000
PEPMASS=548.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=virginiamycin m1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1
INCHI=InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)
INCHIAUX=DAIKHDNSXMZDCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223000
SCANS=11517
243.07486	347.053925
244.04657	74.194153
271.029236	42.524796
271.034393	43.792233
284.159607	285.577728
287.06366	2407.702393
287.076508	44.992985
530.226074	97.94265
548.212585	172.416245
548.237061	4807.224121
548.267456	15.763621
548.286621	60.487804
551.662231	22.360392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223002
PEPMASS=334.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223002
SCANS=11519
39.022957	189.511429
41.040257	146.026199
45.033661	573.620178
55.053612	222.705719
59.049484	599.229065
69.069603	3533.411865
73.06385	177.888458
87.08094	165.044296
91.053795	94.994194
97.064888	427.609253
115.0755	3270.832764
118.064079	739.379333
143.106415	1046.746948
164.07254	265.638641
171.101913	267.011719
260.126953	292.955048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223003
PEPMASS=356.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PENTOPRIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(C)C(=O)N1c2ccccc2CC1C(=O)O
INCHI=InChI=1S/C18H23NO5/c1-4-24-18(23)12(3)9-11(2)16(20)19-14-8-6-5-7-13(14)10-15(19)17(21)22/h5-8,11-12,15H,4,9-10H2,1-3H3,(H,21,22)
INCHIAUX=NVXFXLSOGLFXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223003
SCANS=11520
69.069038	94.957397
97.065079	50.642815
115.074768	179.37854
118.063759	74.398857
143.106934	91.869614
147.118027	14.384031
186.05307	84.706314
211.094498	208.464691
356.149994	106.917358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223004
PEPMASS=561.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFN4DL8ACC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34)
INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223004
SCANS=11521
41.038261	82.29554
42.033123	51.515011
45.033871	71.194542
56.465782	22.144974
57.069939	816.086182
65.038765	289.778839
68.980049	28.709845
87.081406	124.017807
94.066032	39.738579
105.032799	39.587723
107.999336	31.365725
109.010948	2171.091553
110.020912	40.257469
111.005714	88.603043
111.02594	165.986984
121.012711	49.855816
121.028664	27.040031
123.02607	1278.462769
124.031685	37.882042
125.041298	154.398743
132.042847	100.756424
133.029373	60.665203
135.043411	243.408447
135.055298	35.321434
137.005386	16916.640625
137.013229	70.547256
137.01944	71.480698
138.024429	16.865473
138.036728	99.251083
138.156525	26.645864
138.833252	22.097292
139.000778	667.222961
139.021057	1558.220703
140.052612	185.317413
141.017502	88.012123
149.005798	512.532837
149.023102	151.59227
150.036972	213.843216
151.021561	651.260681
153.019226	73.052803
154.033646	38.125214
155.015228	387.442719
157.012466	19.895924
163.039078	178.892441
166.032181	14894.551758
166.044968	97.493279
167.012604	63.687832
167.815582	16.956358
168.027817	867.111206
177.010696	24.872196
177.019577	63.389595
178.048279	41.404427
181.049957	60.801327
190.049728	96.088699
191.034073	324.111633
192.069199	28.236042
194.027237	1435.49353
194.043655	48.352184
195.024979	42.355907
196.021286	65.548981
206.044952	35.447571
207.02507	28.54866
208.062576	32.917557
211.07991	125.075974
223.05452	97.245499
223.060577	55.120045
223.078033	41.301048
227.055176	18.403322
234.042404	86.927635
237.111465	102.559814
252.050262	33.095787
253.034409	206.450958
267.044861	17.659859
283.117462	39.405422
295.116913	25.101929
298.050995	76.002899
299.057312	45.150711
309.093048	76.281639
309.09845	597.660583
310.055176	64.167435
313.054108	41.224228
316.066315	57.531467
326.049591	21.666206
328.06134	96.284927
328.083008	26.773577
330.080322	21.271177
335.059509	22.690725
338.123016	31.258282
340.086823	17.366524
344.059784	43.486599
345.060608	24.003269
346.072723	55.914646
351.179474	42.536777
356.060455	31.671398
358.072479	72.630913
362.069183	23.389059
365.159149	874.129272
374.065338	22.231573
374.070984	433.178009
374.076355	23.377106
376.081635	116.944702
376.087921	28.380592
384.126434	22.645828
391.122223	38.492058
392.079498	61.786137
392.125031	56.913952
418.13269	59.557232
418.138367	66.625626
420.076691	830.734009
421.068909	17.138363
430.13031	174.489502
431.142242	21.70129
447.11496	30.233536
447.181458	38.326904
447.189789	65.303589
448.184937	45.489262
458.12851	34.457726
460.161591	28.448847
476.120911	45.681004
476.138184	947.056152
477.135773	26.056683
505.161743	28.248981
514.196228	19.347519
515.210571	20.93996
532.197571	177.791672
532.201843	296.01886
550.201172	25.562061
561.220825	23.794937
561.227661	95.480637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223005
PEPMASS=583.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EFN4DL8ACC [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)COc1c(OCC(=O)OCCCC)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C28H36N2O8S/c1-3-5-11-35-26(32)17-37-22-8-7-19(13-23(22)38-18-27(33)36-12-6-4-2)21(31)16-30-28(34)25-14-20-15-29-10-9-24(20)39-25/h7-8,13-14,29H,3-6,9-12,15-18H2,1-2H3,(H,30,34)
INCHIAUX=XGWXSBOXSZHECF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223005
SCANS=11522
124.074806	17.509375
151.085938	11.903893
157.997803	24.905788
173.019363	27.185608
217.012482	33.080166
273.066833	59.989384
273.07373	254.885147
273.095398	32.894058
302.101013	30.843506
353.052856	34.930248
353.061066	40.704384
367.071686	558.099792
368.082489	40.178749
441.119385	33.104073
453.142975	11.769408
467.125854	13.294845
468.13028	81.425926
469.142761	22.169319
527.140808	21.788504
527.146667	606.091919
527.168579	36.376709
528.145569	79.193573
529.135925	42.000996
529.146118	27.961624
554.187317	20.166346
583.208923	2312.610352
583.248657	15.025199
584.199585	59.402252
585.198669	34.114162
585.207214	46.872787
585.226074	107.427704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223006
PEPMASS=436.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laropiprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1
INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223006
SCANS=11523
89.038467	368.713928
125.015221	21430.205078
125.027916	228.33432
126.500916	35.456417
127.01178	2871.177246
186.069443	230.567352
264.048309	132.036469
299.086487	191.154404
310.053711	911.332336
356.086578	88.783676
357.093384	997.162842
359.091461	233.199265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223007
PEPMASS=458.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Laropiprant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1c2c(cc(F)c1)c1c(C(CC(=O)O)CC1)n2Cc1ccc(Cl)cc1
INCHI=InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)
INCHIAUX=NXFFJDQHYLNEJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223007
SCANS=11524
69.069328	86.0
83.084999	141.0
99.045204	94.0
107.083023	112.0
121.10125	99.0
123.079613	100.0
149.132828	109.0
162.100296	113.0
179.107559	58.0
274.034302	101.0
288.045959	95.0
307.56073	11.0
323.159088	29.0
333.043884	457.151154
338.342529	27.0
353.292725	11.0
379.078766	71.0
457.310059	92.0
457.323517	66.0
459.277008	68.0
459.920105	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223009
PEPMASS=519.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone butyrate propionate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3
INCHIAUX=VXOWJCTXWVWLLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223009
SCANS=11526
41.040344	551.0
43.017826	1178.0
43.054169	742.0
55.053993	770.0
57.033463	23853.0
67.054367	540.0
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79.054886	499.0
81.06987	764.712158
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91.0541	1450.214478
93.069901	1677.176514
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95.085472	2437.0
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105.070122	2184.0
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107.085625	4595.0
109.062675	401.21347
109.10154	940.0
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115.03817	476.887238
115.054214	625.0
117.069046	1069.0
119.085167	3834.0
121.065018	5218.143066
121.101448	1895.590942
123.080147	1889.0
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128.062866	382.0
131.085266	1192.0
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133.101212	1965.0
135.079987	4532.227539
135.090439	203.0
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141.068008	196.0
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144.057175	241.0
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145.064255	930.627441
145.101181	960.0
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149.09584	1384.432007
151.074631	472.0
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153.090942	1890.346191
157.101364	248.0
158.07251	639.344849
159.080139	3163.881104
159.116257	296.0
161.096191	1839.033936
163.088211	200.0
165.091187	526.0
167.107071	1856.751587
169.06517	158.0
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171.080093	4017.111572
171.117767	563.0
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177.091156	504.0
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185.096298	2512.93335
187.075897	2038.495972
187.111053	567.0
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199.075226	468.0
199.110703	500.0
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205.10141	206.0
207.074783	125.0
209.096069	636.521729
211.113235	339.0
213.091705	247.0
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215.111176	147.0
221.093933	871.288574
223.111954	2291.939453
227.141556	207.0
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231.073471	201.0
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233.098236	198.0
235.112198	619.0
237.091858	212.0
237.128281	771.0
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239.102097	345.130554
239.110214	208.869446
239.146011	439.037903
245.132263	222.0
247.114349	244.0
248.120667	546.595581
249.12677	964.772827
249.166351	253.0
251.142441	229.0
253.158936	515.0
258.135437	211.0
259.153503	190.303024
261.127777	599.044434
263.110321	161.0
263.143127	2421.672607
264.140503	237.243698
265.123718	171.0
265.1492	443.028564
267.172943	319.0
272.118744	262.0
273.162476	312.732544
273.165436	366.267456
274.12912	237.669907
275.1427	1010.055847
277.122986	237.0
277.158844	3533.089355
278.127258	255.0
279.138611	404.0
279.174377	7164.227051
286.131073	356.0
286.140198	390.0
289.121185	240.0
289.157898	714.949463
290.132141	393.0
291.173492	4261.0
292.171844	648.002258
295.16922	969.518005
301.160339	3146.940186
302.156525	345.970367
302.172577	265.0
304.145813	428.415894
306.161041	595.405212
307.170135	288.0
309.184937	976.406189
311.166168	282.0
319.170227	3598.895264
320.165405	171.511581
323.153442	127.0
325.184143	289.0
335.197998	198.0
337.170563	837.641541
337.180084	2086.987549
355.188873	1275.487183
393.207397	608.310364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223010
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21)
INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223010
SCANS=11527
35.91309	77.315735
39.0154	158.161194
41.030609	472.881348
42.026253	2225.647217
44.042404	46295.410156
44.049709	523.873901
44.093102	29.421555
44.39481	19.710402
44.541481	28.095064
45.039989	178.941879
56.007778	1679.704712
56.044128	987.062134
57.051422	207.972015
58.060406	750.078796
68.04567	260.52063
70.061562	8233.587891
70.07019	235.856781
72.077652	2251.054688
84.042191	1437.663208
85.037468	295.943054
85.073814	1019.884521
86.057343	193.652664
91.052177	227.98172
96.078835	789.652954
98.094734	2073.484375
98.105942	32.850948
107.047485	219.194138
113.020782	71.496086
113.030457	109.611626
113.070007	237140.90625
113.082642	9196.277344
113.160202	101.213699
113.166008	46.195023
113.378616	505.781494
113.385231	599.419983
113.56987	11.928392
113.605873	37.814922
113.637199	21.511528
113.682732	16.772518
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113.79631	27.052526
113.804611	22.083208
113.894173	29.132259
113.901497	23.463541
113.919754	33.450745
113.968323	11.077437
114.056618	44.380634
114.066727	898.539001
114.092957	77.981049
114.158989	12.372838
114.223969	24.714586
114.422577	30.771235
114.453476	24.742336
114.723946	10.432292
119.081017	73.798386
140.889679	84.085388
141.062988	58.859653
141.088821	20.377993
141.101868	204915.171875
141.116409	7385.207031
141.261002	25.726036
141.446732	446.925903
141.453934	502.783264
141.679367	34.895813
141.855545	24.782454
141.914688	43.760792
141.957611	23.938175
141.975906	58.488388
142.001678	41.676346
142.026535	33.719429
142.051727	30.78784
142.162201	17.492262
142.198898	39.673668
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142.23613	23.374832
142.277618	36.500912
142.356934	45.986515
142.37764	14.635333
142.403778	51.181385
142.812012	32.581387
142.853729	23.52116
143.100967	11.567448
143.110687	92.205109
143.36026	27.292124
147.079971	155.89534
176.108246	57.081779
204.136887	122.582153
259.141785	136.924591
287.175903	294.222992
304.202301	2788.134277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223011
PEPMASS=270.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=orphenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1
INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223011
SCANS=11528
51.01746	52.39048
53.032959	358.959198
58.060829	46.968483
77.035835	1757.185669
77.045097	69.924545
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89.036484	54.657162
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102.046059	150.463074
103.05291	3191.424316
103.063568	79.679131
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105.043785	57.944805
115.053665	3059.046143
115.068031	64.252007
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128.061325	133.182343
129.070084	445.340729
139.053802	61.257809
141.069427	9344.510742
141.077972	110.337051
141.088089	41.602314
147.928696	21.375782
151.057297	39.727703
152.061935	1426.070801
152.082031	111.691689
153.069351	3823.687988
153.081177	30.569826
154.053604	10.457079
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164.063446	151.958725
165.047119	57.027611
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165.069351	33633.238281
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165.414154	16.121481
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166.46817	17.214882
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167.023743	13.002119
167.053299	24.970121
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167.250198	19.910379
167.26651	29.964823
167.295975	10.905647
167.309006	11.3107
167.352264	11.191225
167.438278	27.317154
167.459564	15.060435
167.527649	23.937428
167.606079	12.231053
167.783798	13.420273
167.824158	13.492638
167.914108	10.714762
168.113617	17.803902
168.155411	13.941234
168.820923	28.195955
168.898087	11.146128
177.069458	90.238472
178.077515	1757.46582
178.093384	65.289001
179.072144	41.742432
179.085571	5715.830566
179.094986	163.016586
179.102966	33.57048
179.10994	21.402565
180.086243	77.283234
180.947754	14.954013
181.059875	16.610119
181.090881	71.495789
181.101227	50331.335938
181.118927	348.899841
181.492126	32.54142
181.500824	32.378704
181.750153	17.760826
181.838257	10.133434
181.88562	18.612621
182.048462	18.435789
182.059799	16.894426
182.207214	13.563164
182.213364	14.000885
182.232407	12.974208
182.329987	16.377703
182.38353	18.31097
182.505783	17.27742
182.852203	17.741802
183.229416	24.854994
193.076172	59.105236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223012
PEPMASS=373.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162935 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN1C(=O)CN2CCOC2(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C20H18ClFN2O2/c1-2-9-24-18-8-7-14(21)12-16(18)20(15-5-3-4-6-17(15)22)23(10-11-26-20)13-19(24)25/h2-8,12H,1,9-11,13H2
INCHIAUX=GDURCRIXIYVMCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223012
SCANS=11529
43.010727	22.436924
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165.0215	14.730936
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180.057526	38.834019
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237.094528	19.240204
245.041443	22.640244
259.043457	116.631088
259.049774	14.963631
260.054382	16.030897
272.064667	58.517471
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301.083649	27.393715
301.091003	231.450302
303.069061	37.037231
303.082458	11.199654
329.085175	748.432922
329.098114	16.048849
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331.081268	115.159851
345.116241	25.841951
355.100647	16.799273
373.105957	25.695866
373.111511	798.987854
373.125885	14.872056
374.121582	13.201987
375.102692	10.486455
375.109161	127.882904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223013
PEPMASS=358.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
INCHI=InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3
INCHIAUX=OEHFRZLKGRKFAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223013
SCANS=11530
49.059212	11.0
74.927452	91.0
78.03067	329.0
79.052155	101.0
116.077126	89.0
121.038612	1110.0
121.046722	80.0
121.427185	44.0
122.196854	13.0
171.130753	88.0
274.051697	11.0
281.770172	11.0
456.875702	11.0
540.734863	11.0
1048.843628	11.0
1256.356445	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223014
PEPMASS=369.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinnarizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
INCHIAUX=DERZBLKQOCDDDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223014
SCANS=11531
91.052116	65.03466
104.479828	26.695751
115.05265	754.917542
115.064026	32.22422
117.068947	2201.7229
128.06102	617.196289
128.072556	49.496941
139.054764	39.149036
141.069077	678.726685
151.053177	1141.100464
151.065353	65.250885
152.06163	17970.546875
152.072418	100.988647
152.078644	50.207935
153.0793	51.331192
165.020401	58.288799
165.069717	13223.936523
165.087646	81.883728
165.759674	22.250721
166.0867	114.962669
166.78038	31.917433
166.911697	28.769547
166.956665	11.0156
166.984253	15.203579
167.002243	16.007654
167.019592	28.171688
167.031998	19.51939
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167.085495	83408.765625
167.100952	958.562561
167.199661	15.119659
167.217026	40.742584
167.296677	52.21542
167.460297	47.235767
167.468201	57.418713
167.685013	21.94504
167.703949	16.029446
167.793152	16.138107
167.892563	14.871539
167.922256	18.847563
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167.988251	10.098718
168.017014	13.971461
168.026733	34.758022
168.057785	18.319082
168.068909	25.575394
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168.301956	29.220037
168.318237	22.7649
168.328857	13.041341
168.345734	30.322031
168.389297	14.516154
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168.522964	12.121655
168.554001	18.857859
168.623108	17.459616
168.719208	19.896275
168.795914	16.486204
169.063385	198.950562
169.474884	16.285873
170.068771	36.812492
179.059982	215.724365
201.140045	92.941772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223015
PEPMASS=325.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Uricosuric agent-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1
INCHI=InChI=1S/C19H16O5/c1-2-15-18(14-5-3-4-6-16(14)24-15)19(22)12-7-9-13(10-8-12)23-11-17(20)21/h3-10H,2,11H2,1H3,(H,20,21)
INCHIAUX=XSDFWTIKVXKOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223015
SCANS=11532
39.018341	48.281475
53.033028	52.456299
59.008106	57.48439
63.018307	103.011971
65.034668	1138.727173
65.041298	15.196659
67.049995	157.433167
69.065605	18.433157
75.019798	173.53125
77.035698	681.065063
81.030167	370.079437
91.05278	519.595337
92.023987	398.911987
93.031708	2194.328369
93.040749	84.241379
95.049721	88.763077
102.044708	450.915222
105.032303	243.4142
105.043953	44.136677
109.028107	619.844971
111.042984	312.608582
115.052818	1552.390747
116.061897	53.234398
117.068886	1432.738892
117.072899	34.653217
120.019936	207.511383
121.02771	18500.837891
121.039047	1024.701172
121.050842	11.975888
121.760574	18.879444
123.043579	70.044106
127.054245	185.419479
129.069061	69.418846
130.040527	700.839966
130.047272	124.780571
145.063644	329.467072
151.041275	89.198486
158.036362	284.688538
173.059601	6024.278809
173.069244	28.993441
179.033981	14936.595703
179.04332	23.785311
180.056412	14.969508
180.234528	12.547843
234.066086	84.061676
237.090897	16.93646
249.093048	122.345741
266.091858	36.684814
325.107147	753.068726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223016
PEPMASS=341.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-Prenylnaringenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223016
SCANS=11533
38.007679	91.0
53.034	142.0
55.012604	592.0
68.991219	232.0
69.030014	303.0
69.316475	11.0
79.01445	124.0
81.030746	79.0
92.994087	316.0
99.005905	260.0
107.046761	234.0
109.032738	140.0
111.008034	93.0
121.062279	74.0
123.006744	577.0
133.066162	78.0
137.024017	181.0
137.551254	26.0
164.90744	48.0
164.953842	23.0
165.01857	3959.0
169.068024	93.0
171.605698	11.0
179.033615	43.0
183.025375	132.0
193.065262	95.0
221.07872	85.0
223.086914	59.0
225.054703	108.0
239.068756	97.0
243.063065	85.0
271.457825	11.0
285.075317	85.0
315.833771	11.0
528.085449	11.0
662.431519	11.0
751.39917	11.0
766.299316	11.0
1005.837341	11.0
1152.371582	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223017
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHLOROGENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223017
SCANS=11534
55.048969	521.588257
63.018497	520.468811
65.034515	527.161804
67.050606	1070.713135
69.030334	394.180725
77.035797	1792.388428
79.051552	2725.697998
83.046577	2513.80127
83.063034	36.137241
85.026123	568.387207
89.036591	17405.109375
89.048676	242.94075
91.051369	245.822067
91.058563	74.864151
93.032112	623.210449
95.048019	344.94986
107.047997	4103.244629
107.060623	121.323357
111.042862	1046.677002
117.032738	19211.482422
117.04586	160.896667
117.783806	29.639936
118.208839	28.61141
119.048531	173.024536
134.986496	96.366844
135.013657	22.899462
135.043549	26501.753906
135.056122	50.179333
136.405807	33.27309
145.02803	13146.661133
145.039215	359.367279
162.720337	28.438858
162.850601	37.410332
163.038849	49071.402344
163.05481	258.769501
163.06337	80.29483
163.410278	49.834232
163.418304	27.83423
163.966644	38.345104
164.110596	20.94973
164.172089	52.388588
164.280533	22.410334
164.351242	29.316576
164.945511	36.445641
181.050034	449.389984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223018
PEPMASS=391.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-613 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1nc(CN2CCC(c3c[nH]c4ccccc34)CC2)cs1
INCHI=InChI=1S/C18H22N4O2S2/c1-26(23,24)21-18-20-14(12-25-18)11-22-8-6-13(7-9-22)16-10-19-17-5-3-2-4-15(16)17/h2-5,10,12-13,19H,6-9,11H2,1H3,(H,20,21)
INCHIAUX=XLFASBVDVQTBES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223018
SCANS=11535
42.026588	934.784851
42.031879	170.498184
43.022198	235.821091
44.042309	738.481506
44.972431	1331.952393
54.029369	118.391342
55.049252	2105.792236
56.044338	16675.505859
57.041115	300.523132
57.052357	1195.907715
57.983665	312.142426
58.989864	441.263885
66.017433	121.832146
67.038292	138.342392
67.050491	273.035828
68.046417	277.443726
68.976608	183.597519
69.0411	2958.613037
69.053047	100.853485
70.061531	751.940063
70.991585	7571.594238
73.00782	774.902466
74.003349	380.463989
78.982185	5906.470703
79.026672	218.916977
80.046768	712.290955
80.977608	124.728363
81.042465	151.309677
82.062744	7538.512695
83.057999	4002.946777
83.06472	137.380997
83.068977	492.934296
84.078476	11275.913086
84.086143	284.436554
84.089157	128.236359
84.995789	292.3685
85.980217	162.133865
86.003807	5945.010742
93.043716	159.784653
95.058731	273.252441
95.988823	112.989479
100.006973	248.470032
100.020065	1549.018555
101.015045	1629.833252
101.999893	247.974655
106.064209	320.446991
108.055305	143.950348
110.003738	100.453857
110.082161	112.961601
111.000389	1005.649292
112.007957	6233.497559
113.00267	139.420456
113.016014	75247.367188
113.029114	958.637512
113.325027	111.270668
114.030113	103.009651
115.012001	954.490601
115.031334	686.83374
117.055931	339.503906
117.071915	140.316116
118.06398	1116.359863
121.086563	114.452316
126.02459	156.650406
126.995476	158.9888
127.0317	2139.529297
127.04493	215.269501
128.003265	285.311859
128.0271	144.162033
129.011047	1445.586914
129.023865	119.193268
130.064484	2541.853271
131.062912	101.010857
135.090317	109.993889
137.016098	125.938698
138.022903	105.229301
139.03125	436.828522
141.034805	391.410492
141.043991	135.192917
142.063858	138.391571
143.072891	540.930298
144.080215	9191.740234
144.094742	207.599213
151.033371	131.108871
152.052536	119.886185
154.041794	345.486267
154.064621	222.519165
155.071472	172.613312
156.080887	1452.686523
158.097534	138.495972
162.101547	287.500122
163.981796	204.972702
166.057053	112.957169
168.058838	1374.143555
168.081161	203.304306
169.055038	119.143044
170.095993	2833.612305
171.091461	307.151428
177.046448	125.740433
178.993118	139.505966
182.097412	406.838837
183.090866	102.279816
184.112366	260.932922
185.107162	612.068665
185.113907	153.999207
186.037476	106.171745
190.981308	112.845985
190.994476	40331.847656
191.011215	114.417427
192.98999	1633.78772
194.07457	3400.771973
195.071091	146.972458
196.080887	147.956741
197.10817	118.645287
198.114563	409.259827
199.123108	17284.052734
199.140381	166.949158
201.138885	4287.480469
202.132538	129.940781
213.138855	474.129181
220.020828	1412.486084
222.036163	403.276093
229.067688	706.595093
230.077408	167.267242
243.081528	150.076111
246.033783	176.371857
256.089691	552.156372
256.101227	113.814415
269.095795	116.782898
274.068054	6280.128418
282.105438	194.559174
297.116699	519.963196
308.052612	1400.666138
311.13208	398.945831
313.147522	690.023315
389.108856	144.951706
391.106995	110.146843
391.12558	11978.349609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223019
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223019
SCANS=11536
33.586468	31.90624
39.014744	182.080566
41.030987	592.6073
42.026222	218.190018
43.046661	800.287476
55.884418	42.061256
58.060207	220.21698
60.076298	1787.417236
65.0336	102.526947
70.061829	28.913054
72.077049	430.133667
77.03553	86.629913
79.050758	61.689838
86.095329	36.920761
91.052139	1397.605591
98.976044	19.39019
100.110466	722.645325
102.126282	13396.364258
102.137703	73.726768
102.237999	74.874298
103.05191	163.908386
103.28183	15.965166
105.068672	4452.879395
114.126724	190.405228
115.053375	4461.483887
115.068604	41.810081
116.156105	25.662699
117.069122	1816.654053
117.07579	30.368208
127.05365	4843.242188
127.059113	20.080471
127.986717	22.174381
128.019379	26.345675
128.051529	97.919518
128.061447	47861.648438
128.068893	27.946959
128.074844	693.569702
128.155853	18.340918
128.432236	13.63363
128.977402	10.176957
129.042282	49.602955
129.069946	64.307632
129.126663	27.678871
130.077347	2753.162598
130.090256	62.863308
131.08728	44.249874
141.069305	1604.244873
142.091568	19.727394
143.022141	44.926693
143.07312	218.011841
143.085556	101669.085938
143.099457	1166.415161
143.186218	23.687744
143.251999	47.948521
143.433533	71.592453
143.44104	41.652115
143.474396	11.124173
143.708725	38.253876
143.73909	25.783937
143.780533	21.97983
143.8349	16.622513
143.935349	34.859341
143.969254	41.242569
144.11232	21.97578
144.162399	12.591939
144.169434	17.625036
144.209229	30.34565
144.874283	31.701103
145.064941	1017.988525
145.078308	71.375244
145.100861	22241.958984
145.113037	246.632004
145.121552	32.253109
145.209229	23.681879
155.06102	1523.416016
155.080231	121.419876
174.128326	1925.940918
202.152649	21.801191
203.164948	468.363037
216.174774	195.167221
244.204605	668.479187
339.188416	61.031681
339.210052	10067.736328
340.81308	30.422653
341.19928	81.019547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223020
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TREPIPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(C)CC2c1ccccc1
INCHI=InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
INCHIAUX=ICPHJSKVAZMKIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223020
SCANS=11537
42.27354	11.0
44.042591	515.0
70.062599	93.0
77.036186	281.0
79.05172	279.0
81.032158	83.0
90.043724	205.0
91.052078	872.0
91.6073	88.0
91.798325	29.0
92.156845	11.0
92.86689	13.0
103.052177	391.0
103.799675	56.0
104.047859	91.0
105.069038	903.0
107.050453	214.0
115.055603	105.0
120.058578	118.0
121.06263	284.0
128.059296	105.0
133.065353	243.0
134.072052	439.0
134.079056	161.0
134.095428	86.0
135.044678	119.0
150.067963	587.246582
151.07579	62.0
151.616806	15.0
152.655167	11.0
155.815033	112.0
157.101822	107.0
163.07515	94.0
165.091171	2337.0
166.490463	25.0
174.069016	103.0
174.091812	116.0
178.087082	121.0
189.090134	61.0
192.098938	211.0
197.092758	101.0
223.110367	89.0
236.12384	179.0
239.095474	74.0
240.112259	182.0
240.131149	28.0
252.115097	64.0
296.359528	11.0
298.171112	73.0
298.179504	384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223021
PEPMASS=311.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL16047046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1
INCHI=InChI=1S/C18H15FN2O2/c19-15-3-1-2-12(7-15)11-23-16-5-4-14-6-13(8-18(20)22)10-21-17(14)9-16/h1-7,9-10H,8,11H2,(H2,20,22)
INCHIAUX=IQAIJJPLYRFTKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223021
SCANS=11538
57.009445	94.457977
59.024162	62.338909
63.019588	284.219574
77.034782	204.097382
83.026665	7309.144531
83.03331	195.149353
83.082596	43.577282
89.036301	668.554077
103.052948	568.250061
103.059441	38.599457
108.895493	43.049129
109.015213	127.83252
109.033401	43.363991
109.043846	78128.359375
109.051605	43.323086
109.056259	1008.359375
109.346939	54.213455
109.353706	33.578869
109.623154	24.501995
109.639732	35.170475
109.68779	14.902467
109.754883	22.90015
109.790421	16.297089
109.812386	17.791716
109.849228	33.239559
109.903114	29.867941
109.975296	24.802517
110.003738	54.942215
110.040405	11.925106
110.11985	19.399242
111.182838	45.760414
129.05603	216.063278
130.064499	17501.263672
130.076675	246.704727
131.047897	339.949432
141.057465	123.989693
143.073059	30.115599
144.077744	12.695968
157.053726	143.770721
158.050049	82.499771
158.059769	25521.779297
158.075455	221.746216
159.052063	63.702583
159.322678	13.289173
170.060989	31.811024
171.067368	147.629166
173.071671	60.782413
174.078903	13053.419922
174.091812	44.303665
174.098038	49.670994
174.186157	29.979111
174.799576	10.126607
175.095871	45.370186
175.345734	14.91293
185.046478	98.996719
186.057465	368.34491
202.0737	20657.851562
202.090973	103.616234
202.098999	39.942986
202.493912	13.464252
203.26976	46.136124
215.082596	429.952026
215.091156	111.545197
238.098801	39.304836
266.09787	300.998077
267.105743	167.427124
283.123627	2091.321533
283.134827	30.836618
291.112762	16.465017
294.093353	274.111908
311.119049	7089.117676
312.13501	68.288239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223022
PEPMASS=392.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O
INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223022
SCANS=11539
35.221542	21.0
39.014866	84.0
44.042465	470.0
55.048771	219.0
56.044922	599.335876
58.060036	264.0
69.066246	221.0
74.353416	11.0
83.207054	95.0
84.077583	209.0
91.015404	200.0
100.252388	11.0
112.104576	112.0
112.111107	3635.617676
113.778763	52.0
119.012802	101.0
126.095764	11.0
128.103729	82.0
128.109055	120.0
147.007828	3197.0
147.239502	39.0
147.955048	27.0
149.01149	59.0
165.016373	80.0
209.008972	11.0
256.274323	11.0
263.069061	2012.921387
263.078979	138.078659
264.0513	101.0
307.095215	771.854248
380.72757	11.0
392.18515	53.0
424.193176	11.0
535.314026	11.0
566.258606	11.0
683.043457	11.0
953.034546	11.0
1179.483643	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223023
PEPMASS=421.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-104067 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1
INCHI=InChI=1S/C24H32N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-2,7-8H,3-6,9-18H2
INCHIAUX=OSWIGURBWHFXSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223023
SCANS=11540
31.07613	19.902359
41.030453	29.293673
42.026035	571.410156
42.028538	48.684921
44.042019	34.541664
45.026493	120.674644
55.036274	48.426746
55.048222	26.035872
56.044102	122.25618
58.061096	120.122101
68.045807	30.888435
69.067932	45.583981
70.061584	3315.674072
70.067177	100.74839
72.04068	28.309574
72.076675	39.456688
80.047089	119.035797
84.078217	1096.207642
84.089088	51.710617
86.093788	539.012207
94.063469	46.491684
95.05835	25.677921
96.079086	47.656517
100.073669	213.811661
112.074478	127.984947
112.090919	23.74194
114.056068	31.310284
114.09034	14196.100586
114.099236	75.602234
114.107651	75.676353
114.59037	10.247841
115.086853	57.375298
155.057037	47.718227
156.068497	70.848663
157.074554	142.504852
169.075882	161.533997
182.07225	36.329552
182.083176	39.120857
183.079666	44.424164
183.088989	61.396832
184.088257	230.5961
184.098206	36.270618
184.106049	18.291727
195.070862	31.738487
195.091919	99.077225
196.085815	194.867599
196.099747	196.349594
209.080719	39.486843
209.09758	41.947632
209.106628	56.132137
209.114456	43.676155
210.105057	70.105278
210.115845	116.723091
221.10463	46.730618
238.134048	713.902954
263.130768	34.882645
264.13385	21.381304
265.141235	31.54944
279.147827	21.061773
279.153351	23.946894
292.155518	53.836742
307.170776	50.633404
307.180328	415.784973
308.176758	114.948471
308.18924	155.713089
308.806946	10.468467
321.190308	33.465099
332.189087	40.131409
333.660278	22.20989
334.188721	127.831924
334.202301	17568.103516
334.216492	77.268089
334.224976	65.462196
335.060791	14.718739
335.222168	37.245632
335.23172	29.04258
336.202759	34.316483
336.386841	17.596981
336.720673	20.79483
419.243134	31.304897
419.255188	109.292068
421.04837	17.821514
421.219116	37.017002
421.252167	38.265182
421.270569	21383.191406
421.2948	252.916321
421.336456	10.464174
421.839417	12.308681
422.890472	21.945179
422.998352	15.304017
423.027283	10.091107
423.121185	16.023582
423.268616	78.299248
423.45163	19.121361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223024
PEPMASS=568.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefcapene pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1
INCHI=InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)
INCHIAUX=WVPAABNYMHNFJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223024
SCANS=11541
57.064709	2686.866699
57.076183	41.145985
59.985458	238.573013
65.034561	58.805569
68.045753	64.078064
77.035652	411.465302
80.04776	57.042568
94.063461	3899.360596
94.070236	60.056381
95.06189	61.915985
97.008827	123.426628
99.024727	134.447556
108.078674	41.159424
109.009224	50.812016
111.025276	628.192871
111.078148	21.330416
112.019539	97.572563
113.014091	83.134766
114.036919	47.08905
119.058769	260.665009
124.020691	128.632263
126.036034	190.233994
135.091141	130.171753
136.020996	1428.465576
138.017685	46.137886
138.037094	37.178299
140.016144	306.957977
141.048248	50.887352
151.034393	50.084396
152.014862	242.692673
153.047745	3617.977783
153.056503	27.004314
153.062958	15.367523
155.043442	197.274994
156.010925	142.922302
158.026459	54.452721
165.031235	27.416866
167.025391	84.250511
170.025787	50.990223
177.049011	61.173897
180.022385	511.393494
180.029648	24.315144
180.059921	194.336075
181.04335	1549.332397
190.042404	69.431305
194.074219	157.646378
205.042877	79.64946
208.053925	5057.495605
209.061661	56.57502
210.043625	58.390762
222.071518	65.041672
227.062622	94.014847
236.011078	42.254383
237.05661	93.221069
237.105865	257.936218
238.067078	186.330627
239.046906	41.855042
244.091354	87.116417
254.042694	26.600214
260.084869	95.403778
270.068237	49.386276
276.062988	90.178917
287.029602	164.849487
288.063477	50.067898
292.113007	146.141571
302.041138	93.845772
303.065948	47.868267
303.073059	367.965332
304.05481	128.253494
305.087891	168.951523
315.092468	61.910233
319.067291	286.232208
330.036163	356.503235
331.071075	73.730995
347.063141	727.923401
349.060547	179.066116
349.0784	904.554016
365.071045	80.217865
375.059052	88.321533
376.076569	59.135571
389.142944	43.340775
393.05246	18.209936
393.069	2281.539307
395.066498	160.424591
433.137329	20.486629
477.115204	25.115953
477.12558	510.4758
507.137299	46.416222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223025
PEPMASS=590.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefcapene pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1
INCHI=InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)
INCHIAUX=WVPAABNYMHNFJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223025
SCANS=11542
30.008301	11.0
50.965569	11.0
57.064938	98.0
94.063469	134.0
99.023216	114.0
111.024582	113.0
133.03717	94.0
153.047409	62.0
160.024887	80.0
193.015076	92.0
213.102325	77.0
221.034348	85.0
249.101669	88.0
260.029236	104.0
260.647552	11.0
282.044434	12.0
295.060425	65.0
323.062805	146.0
325.055298	104.0
327.064331	157.0
337.091644	46.0
370.055969	93.0
371.064331	92.0
389.084076	72.0
394.119049	80.0
414.061737	245.217392
416.231262	83.0
419.052612	102.0
477.133881	53.0
482.142059	84.0
501.123962	100.0
516.131531	55.0
517.11322	86.0
530.126648	53.0
560.391174	38.0
561.116455	95.0
561.131287	51.0
591.155884	44.0
593.036133	55.0
595.908142	11.0
814.564636	11.0
1050.818115	11.0
1270.042236	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223026
PEPMASS=442.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Danirixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F
INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)
INCHIAUX=NGYNBSHYFOFVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223026
SCANS=11543
39.014637	107.430832
42.026485	525.587341
42.029755	69.454033
53.032436	127.856598
55.036274	59.945015
55.04887	1705.953735
56.044338	7803.166016
56.049969	79.378334
56.053661	62.601028
57.066059	86.638031
67.050407	725.977356
67.059586	27.856243
69.054962	87.933113
70.059105	60.392517
82.062485	543.117737
84.033577	12.413746
84.054451	54.052097
84.062416	40.946877
84.070053	80.236168
84.0784	60798.804688
84.089119	740.169983
84.344246	116.126541
84.350243	83.642334
84.378189	19.005518
84.439217	15.562167
84.477005	20.728752
84.688011	16.172684
84.759064	13.647756
84.791412	24.552689
84.835419	33.681652
84.86235	27.213289
84.920334	15.148169
85.027145	13.517758
85.073318	28.410772
85.225128	11.265833
85.373062	17.223566
85.380203	18.859652
85.385262	12.479491
111.047752	66.645576
125.063385	74.966866
126.069527	197.566406
135.054535	63.894436
142.005142	88.951004
143.970047	94.195694
144.023087	60.875854
145.96138	82.666519
150.057938	168.129944
152.050522	74.53363
189.972748	103.072044
191.119003	759.698059
255.079376	326.286133
291.056702	4037.073975
291.069183	164.856903
293.052399	1105.576904
293.07547	44.429256
317.036896	810.481445
319.031097	205.467789
442.102509	63.466194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223027
PEPMASS=480.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-609754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1
INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223027
SCANS=11544
42.026306	2372.505615
43.032906	375.264709
56.044239	2559.592041
82.049591	133.757797
83.048767	207.456772
83.058052	78323.804688
83.069008	954.195251
83.641151	54.268753
83.884071	13.656014
83.912994	12.676576
83.960007	10.626512
84.017502	27.12364
84.056	496.824341
84.239708	11.112714
110.998573	479.77948
112.995789	191.017715
131.006348	82.99781
138.993958	7720.97998
139.00441	350.739166
140.991638	1111.019165
287.090118	116.371902
398.094452	4045.650635
462.136414	135.064575
480.125763	190.320862
480.146973	13879.349609
480.185883	34.775143
480.202972	33.681408
481.115448	41.245987
481.176147	68.562607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223028
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162752 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H20F2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)
INCHIAUX=LMUCOWDDZMGXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223028
SCANS=11545
63.018482	139.248276
68.046127	678.298523
80.033272	50.803864
81.042618	177.290131
91.052238	108.646507
96.042686	47.105759
103.052574	78.914162
106.038521	110.594116
108.055382	295.679962
110.07019	358.022156
113.018555	195.438705
115.05291	1633.806152
116.061974	150.75293
117.068939	2299.133057
118.063164	75.909294
128.061371	155.558075
131.071426	484.583862
132.053558	119.518478
133.066101	68.954857
134.070404	424.0578
141.014053	22945.427734
141.024414	141.144699
141.067154	34.846382
141.345901	35.367329
141.671906	27.234215
142.042664	29.860128
142.442261	18.8279
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377.156403	124.368698
393.152344	573.868408
395.166901	926.154053
439.158325	3814.611572
439.186127	84.706413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223029
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LFNBQJVXFDTACA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223029
SCANS=11546
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325.097412	82.57975
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342.10141	299.822205
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358.144531	40.350922
375.134857	2002.995728
388.142303	138.21814
403.164825	652.356323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223030
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C
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INCHIAUX=OGNRRAFRDFGFKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223030
SCANS=11547
41.031143	373.77121
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209.12706	17.100466
221.131378	148.738403
223.147964	2892.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223031
PEPMASS=490.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
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INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223031
SCANS=11548
80.00885	87.563011
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491.369598	14.076822
492.81897	20.514618
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223032
PEPMASS=468.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223032
SCANS=11549
20.720467	43.318558
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277.190521	699.389099
336.228058	179.433441
468.322296	80.482086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223033
PEPMASS=588.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
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INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223033
SCANS=11550
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590.165283	103.93364
645.969849	30.421515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223034
PEPMASS=610.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223034
SCANS=11551
508.164825	173.635468
530.150452	2225.803711
531.15918	91.935127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223035
PEPMASS=494.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223035
SCANS=11552
77.020844	509.353851
121.03669	800.484375
142.038147	743.528687
144.03978	47.646671
197.069031	44.687347
239.079681	162.770416
240.087082	431.036713
254.090485	93.608398
268.105621	279.090179
299.11554	148.070526
325.09314	337.38736
395.175629	306.267975
405.160034	47.630711
423.170685	70.731544
423.177856	67.866051
423.185455	82.929245
462.177856	3345.613037
462.205353	47.234512
494.203796	1371.57373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223036
PEPMASS=510.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223036
SCANS=11553
168.786316	11.0
210.510284	11.0
245.911758	11.0
347.213013	11.0
509.42746	11.0
562.423035	11.0
788.421021	11.0
936.659729	11.0
1174.203857	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223037
PEPMASS=472.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223037
SCANS=11554
54.028194	154.760605
81.041817	1119.072876
82.026619	96.083771
82.049957	663.121582
83.057808	1823.798706
91.05191	96.772087
103.053101	516.739807
105.068481	259.737396
109.0373	155.665604
113.069969	2508.077881
119.07122	77.280128
120.080055	5169.405273
128.04863	120.07869
128.061569	335.007324
130.06485	85.696602
132.081665	170.570969
135.019287	130.340057
140.082718	39.082073
141.069489	469.6521
148.07515	138.270111
151.054489	747.596252
152.048889	28.035633
152.061768	14615.523438
152.070206	177.112747
152.080139	106.147514
152.163437	35.873287
157.077484	136.201523
165.069962	6567.524414
166.016144	23.213575
167.085297	16349.435547
168.274979	40.18174
183.090805	83.308716
185.096008	637.562805
186.097778	208.376694
194.880249	82.130775
194.963684	51.269871
195.0056	89.717079
195.03186	42.164589
195.0569	214.736664
195.080734	193002.890625
195.097076	5690.455078
195.198868	41.228725
195.291046	15.745582
195.370071	39.62812
195.394684	47.563419
195.457886	43.257935
195.475464	46.484436
195.485138	231.762909
195.493439	334.313843
195.678177	30.799881
195.754898	10.75849
195.82515	36.423813
196.053574	85.148911
196.068802	27.54253
196.169189	58.398544
196.259308	24.138512
196.284149	35.297348
196.29892	24.954813
196.307251	25.294132
196.325317	11.331462
196.354233	44.362206
196.375473	42.281647
196.416428	16.689869
196.532043	35.75259
196.571869	26.036764
196.647873	74.803413
196.698532	35.585316
196.908936	25.473469
197.005051	22.62125
197.100983	19.871731
197.123627	22.520475
197.265182	28.211069
197.559158	34.545036
197.614273	39.911446
248.125	52.988789
277.136139	397.123657
278.139496	79.595558
303.109619	105.347641
307.144775	461.686005
308.148682	202.050995
335.136627	243.568115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223038
PEPMASS=385.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162807 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223038
SCANS=11555
160.025436	235.740967
174.040802	90.456573
229.097763	46.519051
370.126984	93.416016
385.153656	4102.277832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223040
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223040
SCANS=11557
28.808889	116.375282
36.998249	256.510284
38.007317	206.614914
38.013733	121.87545
39.014381	1135.1698
41.030952	2052.548584
43.04686	835.083984
43.0546	70.62896
46.172958	125.376595
47.186058	84.62896
53.03278	800.376892
54.967243	107.375938
54.982822	122.002609
55.026077	36.872185
55.049213	131699.875
55.057953	3704.083008
55.092228	26.25106
55.111549	46.502121
55.163521	15.624388
55.264233	540.256958
55.268894	472.939087
55.437901	15.374633
55.469193	42.624714
55.5261	34.376591
55.530781	11.625041
55.723221	34.625694
55.780991	58.25106
55.850525	25.624388
64.975365	1168.04541
67.050835	116.37104
68.055336	67.370712
69.066422	405.224579
71.045998	221.883942
77.035286	201.895782
78.991066	69.62439
79.051498	329.115082
80.054901	116.623085
80.971344	948.504089
81.067535	3149.026367
82.987045	2105.186279
83.027115	566.746643
83.083183	92368.882812
83.094048	964.482117
83.141159	39.247143
83.195236	27.500164
83.347527	96.127487
83.724915	33.501144
83.931145	34.249104
83.956825	19.999022
84.030579	112.50016
86.996185	213.496902
87.000061	112.2491
90.992393	482.43573
95.994659	157.121933
97.004501	163.642258
98.982697	351.349487
105.008652	6290.586914
109.003395	2667.366455
109.043602	142.755798
110.014954	131.123566
111.022141	586.666565
111.035034	590.644958
114.795883	48.127491
119.025169	233.244858
119.04879	105.749596
120.025887	77.12912
123.019623	41403.886719
123.028831	195.755463
123.034691	307.760681
123.041328	116.250084
124.134506	26.750244
125.039795	145.87381
128.027054	495.942261
129.045578	3584.454102
137.036072	1963.949829
137.05986	147.008163
139.056015	334.259216
141.030518	126.500488
143.048813	558.119385
147.056702	11845.767578
147.070663	154.752533
147.147324	21.873817
151.05127	405.254974
151.075073	232.627319
163.051544	389.885254
165.01889	17.624388
165.031006	19.375612
165.039322	77.619164
165.068146	138177.390625
165.083023	2964.209229
165.440262	290.259552
165.448212	301.257263
165.797333	51.252693
165.830643	37.376591
165.840057	40.375938
165.897964	18.374632
166.030746	19.999022
166.126633	29.624714
166.174835	57.627327
166.187759	84.001633
166.266098	30.49951
166.414734	21.874144
166.447906	34.499184
166.456512	40.125858
167.161926	29.501143
171.082397	114.377571
175.087387	311.016663
179.08223	568.107666
193.098541	16194.461914
221.130753	1905.063354
289.095001	101.061569
307.110809	134.999344
335.139893	430.127167
363.171936	376.593719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223041
PEPMASS=461.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL61211 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1
INCHI=InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)
INCHIAUX=BATSJXIVNKJCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223041
SCANS=11558
133.065918	78.480179
135.042633	830.477783
137.022675	76.90036
161.059708	317.2052
181.064987	344.448547
194.075394	61.59203
225.090012	472.866364
236.045547	278.595428
251.0681	222.74263
253.048935	108.388275
254.093719	127.760666
279.06485	6763.300781
293.045837	616.738525
295.127594	138.770859
297.075623	9123.912109
298.097534	94.722404
309.076416	1397.385742
316.102173	68.99305
321.113068	1462.382202
335.089539	207.991043
339.12265	3790.946777
372.091949	235.565491
460.331451	16.527937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223042
PEPMASS=557.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223042
SCANS=11559
45.026028	1429.657837
89.056755	427.372528
107.083115	98.005959
353.197357	151.489441
409.189575	840.10022
438.215698	28425.03125
440.236908	99.022217
464.195526	3495.923584
539.242188	179.408783
557.252808	33552.175781
575.266907	264.857086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223043
PEPMASS=535.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223043
SCANS=11560
55.048916	304.693542
65.033798	159.611389
67.040665	17.836351
67.050339	4452.533203
69.065811	1341.823853
71.081772	77.949089
77.035706	1078.474365
79.051659	2810.657715
81.067299	7435.651367
83.083054	516.774658
91.052299	1062.624756
93.068001	12525.987305
93.980789	46.265289
94.063942	569.796326
95.049141	117.944855
95.083328	1038.775146
105.068336	149.8479
107.084229	9163.459961
121.100372	3936.098389
131.059036	175.631836
135.116653	947.469299
147.117554	98.811584
149.132172	38305.761719
149.146805	265.536407
150.115936	79.823448
150.147034	136.111176
195.094193	85.039345
220.392731	50.797733
223.086792	4091.258789
250.097702	1783.358765
251.081726	592.965149
268.107422	1259.500732
343.217865	135.277878
371.212067	11311.328125
371.23468	109.006927
387.206177	323.609558
398.222107	18657.9375
399.207184	4003.009033
400.450897	33.939293
416.202454	57.891659
416.233704	67726.140625
416.25769	1584.038208
416.82428	22.482092
417.298981	42.971825
417.457428	65.026314
418.102356	43.364437
418.387329	17.522047
418.477844	62.28574
420.011261	12.141168
442.212189	1182.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223044
PEPMASS=542.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=278779-30-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(COc2cc(Cl)c(C=Cc3cc(C(=O)O)ccc3)cc2)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)
INCHIAUX=BYTNEISLBIENSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223044
SCANS=11561
43.012486	103.797813
43.047318	276.333038
55.012287	428.990936
55.047928	170.514755
83.046661	120.080872
165.069748	362.240295
171.970886	582.114136
182.978363	108.131302
184.977798	88.565651
192.023529	74.353477
193.065308	139.12085
197.986603	719.614197
197.995621	106.313034
199.984924	289.625153
201.04631	39.101326
206.077042	165.484314
225.981415	816.304932
226.017441	232.726929
227.977371	91.818268
234.065659	680.889282
252.035995	125.030907
268.030182	518.301208
270.026093	105.939575
273.028381	131.292587
454.017395	110.283058
472.025421	108.388214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223045
PEPMASS=571.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1
INCHI=InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3
INCHIAUX=JPTKVJWWVFLEJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223045
SCANS=11562
45.026127	280.6716
55.048981	2239.574219
57.064198	223.836151
69.029999	689.778015
83.083229	17969.150391
83.091774	344.498199
83.676918	44.917728
89.057365	454.207611
91.053864	200.196213
105.06842	319.532043
107.048744	99.787605
107.08448	615.895386
109.063469	61.689156
111.079475	1454.980225
113.058266	82.590019
119.085396	297.849579
121.065384	160.969696
123.040833	91.573837
123.080444	206.736328
133.064819	70.540794
135.080475	441.09433
145.101868	94.541481
147.07962	859.499817
153.088516	198.730347
157.099854	58.164543
159.08139	272.849579
167.106567	92.049225
169.063934	89.09845
171.078674	225.278488
173.095016	249.702591
185.096786	729.566956
187.0746	246.458527
199.113312	139.507065
209.098145	118.278488
223.110321	244.259567
241.119141	92.803101
255.137268	56.672287
275.142029	385.787964
277.156586	632.893311
279.173431	1876.924561
290.161682	213.604828
291.174225	618.677185
293.153229	195.735641
301.157532	854.98175
319.167786	1022.859009
337.176117	415.362701
355.189209	446.683167
447.253601	88.213081
513.327209	102.246124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223046
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21)
INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223046
SCANS=11563
39.015118	100.076492
42.02758	302.584686
43.045662	75.854233
44.04174	13748.896484
44.050484	147.133896
45.38018	21.129496
56.007755	691.14917
56.043964	330.034058
58.059906	206.261185
70.061798	3146.969482
72.077469	645.219788
77.037804	79.753563
84.042587	381.30954
98.095665	582.083069
113.070389	64293.914062
113.083252	717.015137
113.537094	31.826269
113.698517	32.718376
113.800003	33.25391
113.95652	34.291836
114.065887	308.70462
141.080841	73.291176
141.102219	57752.65625
141.116074	612.184509
142.063812	19.875195
142.329605	28.684858
142.373169	10.461969
145.063782	71.075752
304.200958	752.725769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223047
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223047
SCANS=11564
39.012978	127.579933
41.029942	539.553162
42.026134	142.987808
43.046146	670.731018
58.060364	176.102173
60.07605	1648.843506
65.034622	293.408112
66.037857	72.24736
67.050156	89.091087
72.077484	227.309586
79.049469	67.85508
91.052963	1096.585449
100.110634	636.411926
102.12632	9657.430664
103.053902	129.395126
103.123421	84.21521
105.068886	2514.005615
115.053711	3199.289307
115.062607	61.193405
116.062263	225.482437
117.069153	1178.049561
119.083168	86.074638
127.053833	2832.604492
127.059586	139.202957
128.061661	29669.765625
128.074951	296.503143
128.665161	84.317665
128.993195	18.980228
129.10405	67.844719
130.076889	1521.182007
141.06926	1453.996094
142.960373	34.233585
142.996475	67.007866
143.063522	22.700529
143.085129	63760.089844
143.09938	507.310059
143.134323	28.552599
143.690826	27.592655
143.752823	14.110875
143.820633	25.765343
143.881683	19.27457
143.889557	26.396124
143.982574	39.162479
144.0177	27.480036
144.328903	19.903406
144.438126	13.201979
144.476074	16.015438
144.722809	13.312167
145.022186	44.576733
145.064789	672.30188
145.092209	231.495239
145.100891	14323.900391
145.114487	151.505859
145.860519	18.585949
155.05928	642.60083
174.127441	1079.257202
203.166153	223.871765
244.204941	421.032471
297.163116	36.235672
339.210205	7268.874023
339.233551	154.391647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223048
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TREPIPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN(C)CC2c1ccccc1
INCHI=InChI=1S/C19H23NO2/c1-20-10-9-15-11-18(21-2)19(22-3)12-16(15)17(13-20)14-7-5-4-6-8-14/h4-8,11-12,17H,9-10,13H2,1-3H3
INCHIAUX=ICPHJSKVAZMKIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223048
SCANS=11565
42.002277	45.487354
42.025558	100.120384
44.041847	1055.885254
45.025791	34.929291
51.016479	48.240997
55.013157	24.518814
57.02866	64.661514
58.059929	487.249695
58.070717	19.295238
65.034576	171.707367
70.061546	61.888874
77.035622	888.520203
79.051697	1217.094849
90.045044	233.597565
91.052574	2485.445557
91.061081	47.327957
92.061127	87.737968
93.066879	126.639587
93.069427	22.980013
94.039711	110.744102
99.918823	14.274096
102.045105	97.293907
103.052917	1126.400269
104.061104	483.365265
105.032654	102.499146
105.069016	3174.830811
105.077522	69.403412
107.048126	1162.8396
108.056244	51.536301
115.053711	386.677948
117.067993	164.654434
118.038963	63.850826
118.041435	320.354492
118.052071	25.234348
119.048195	455.215088
121.06427	1016.928833
122.034821	38.330601
122.072342	187.165833
124.050049	45.897705
127.054718	36.704102
128.060425	156.293945
129.06871	400.453857
129.079056	29.000265
130.064148	36.237873
131.049057	217.311371
131.084534	26.175638
132.057343	87.336273
133.063828	807.466919
134.07222	1206.250488
134.09491	46.844856
135.043839	962.85498
135.058533	14.711184
135.079926	287.84494
136.055145	16.6196
137.096924	31.981491
139.074356	58.692059
141.070587	29.126326
142.042587	12.78785
143.08316	28.820845
144.055466	16.51726
144.081268	54.699905
145.06456	206.525192
147.080475	60.833599
147.101303	33.454163
149.05867	99.474869
150.067352	2970.014893
150.080643	22.024549
151.068405	115.267097
154.077011	57.111263
159.044815	28.660376
159.08107	29.355989
160.047592	36.624554
160.079712	17.210781
161.058075	232.05687
161.080551	39.719589
163.076096	172.160233
163.100754	39.628941
165.069305	113.973892
165.090958	7598.713867
165.101944	35.181358
166.108597	33.431465
166.71788	15.806459
168.056503	36.481403
174.067657	61.19928
174.091232	20.014132
175.094574	39.875801
176.082489	365.578125
176.086014	47.83997
176.107086	56.694935
178.077515	103.049019
181.100082	74.459785
182.071579	22.784136
189.090515	129.554245
189.113098	62.600288
191.085587	75.664322
192.101273	140.576263
193.096207	44.508194
194.07431	53.644348
194.117432	81.551186
203.085907	21.681414
204.091492	27.929163
205.100662	19.033047
206.114777	60.234905
208.090057	61.502991
220.085007	21.007433
220.132492	138.224121
221.097595	136.942505
223.111115	53.380024
225.091995	34.95528
227.102158	26.308027
235.112106	32.047344
236.11937	360.31311
237.090805	27.322487
238.100418	82.746025
240.10762	30.519053
240.114716	161.091125
241.123032	39.396305
250.120712	26.50285
252.114807	348.460083
255.138184	135.604538
267.137939	361.976624
267.14389	13.910196
283.155212	29.128796
298.178497	1078.344849
298.184174	88.08239
298.19809	23.976868
299.180054	33.81498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223049
PEPMASS=311.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL16047046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1
INCHI=InChI=1S/C18H15FN2O2/c19-15-3-1-2-12(7-15)11-23-16-5-4-14-6-13(8-18(20)22)10-21-17(14)9-16/h1-7,9-10H,8,11H2,(H2,20,22)
INCHIAUX=IQAIJJPLYRFTKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223049
SCANS=11566
25.385109	11.0
47.107445	153.0
51.17482	144.0
52.996754	157.0
53.262417	97.0
59.024719	79.0
63.019691	114.0
76.520828	61.0
77.917671	88.0
81.011993	98.0
83.027306	1335.279541
83.037697	33.0
89.036446	220.0
103.053253	137.0
108.887955	132.0
109.020752	77.0
109.043816	16694.369141
109.052673	412.201111
109.880135	17.0
109.914719	22.0
109.975647	44.0
110.02507	52.0
110.030014	48.0
110.653664	42.0
110.701576	56.0
110.737938	38.0
111.081993	56.0
111.555939	26.0
129.057648	82.0
129.997879	38.0
130.064362	3918.335205
130.076981	82.0
130.621811	43.0
130.67926	57.0
131.047592	111.0
132.117767	56.0
135.893967	12.0
143.085114	129.0
147.246246	112.0
158.04718	96.0
158.060333	5353.0
158.072845	22.0
158.08075	110.0
158.51152	35.0
158.63414	33.0
158.847855	13.0
160.37175	57.0
166.078247	37.0
167.274567	96.0
167.563141	75.0
174.07959	3556.0
174.090652	96.0
174.192215	12.0
174.827087	12.0
175.153275	30.0
175.714951	14.0
176.356766	11.0
202.073944	7526.0
202.159592	30.0
203.322464	24.0
203.342621	15.0
203.512878	35.0
204.902145	25.0
204.92688	13.0
215.083206	192.0
220.197586	11.0
266.095001	11.0
283.125092	767.0
294.08786	58.0
295.096069	89.0
310.996277	97.0
311.118958	2440.51709
311.312103	50.0
312.118439	220.0
312.14679	17.0
313.393921	44.0
313.549652	48.0
1081.887207	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223050
PEPMASS=392.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O
INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223050
SCANS=11567
20.818468	82.0
39.014706	118.0
41.030415	287.0
55.04966	235.0
56.043678	55.0
58.060513	370.0
58.067944	159.0
63.0172	130.0
63.404362	12.0
69.06591	605.0
74.057396	250.0
80.045044	103.0
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84.535835	31.0
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91.015556	99.0
105.030205	73.0
112.111176	3437.477539
112.125191	202.0
119.013924	114.0
123.024063	94.0
141.449677	11.0
146.947174	31.0
147.008331	2332.894775
147.36824	12.0
165.017319	99.0
263.072845	1007.365967
263.088074	79.0
307.095276	190.0
309.944672	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223051
PEPMASS=270.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=orphenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1
INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223051
SCANS=11568
53.032745	236.954803
77.035843	1087.922852
77.045837	41.863853
91.053406	82.036751
102.045914	99.234795
103.053123	2495.626709
103.060516	62.918526
105.044159	107.186737
115.053795	1837.034546
127.054008	102.236435
128.061234	49.765217
129.07016	208.302216
141.069656	6457.596191
141.090118	45.699841
141.825882	19.964674
152.061905	655.220703
153.06955	2518.726318
154.083008	111.043793
165.069855	21377.361328
165.08226	87.983559
165.09465	50.013271
165.73613	16.551582
166.062988	123.021896
166.077515	34390.820312
166.089035	209.964279
166.096252	55.423637
166.104401	19.659296
166.112885	33.380291
166.165787	24.239725
166.468094	11.730458
166.535751	23.228216
166.702469	21.463409
166.831253	20.446489
166.911942	10.420094
166.997528	27.339924
167.070374	39.757206
167.15451	11.882745
167.442978	12.332391
167.463776	20.021412
167.618729	36.365997
167.64798	11.075654
168.195068	23.031397
177.070007	46.275303
178.077698	998.046631
179.085464	3679.648926
179.09848	61.923321
181.101089	33548.609375
181.118073	138.382889
181.453033	13.989534
182.088287	31.724411
182.122208	74.18486
182.6586	24.639313
183.011612	17.122812
193.074402	143.076019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223052
PEPMASS=421.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-104067 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1
INCHI=InChI=1S/C24H32N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-2,7-8H,3-6,9-18H2
INCHIAUX=OSWIGURBWHFXSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223052
SCANS=11569
42.025387	233.299179
56.044434	105.805931
68.045418	37.556511
70.061447	850.943848
82.062073	42.315914
84.078491	343.596466
86.094391	52.490803
112.076408	74.326782
114.078598	65.069939
114.090469	4091.483887
114.101295	63.315197
169.075073	34.804924
171.092545	41.802345
184.085464	19.913374
195.094376	13.881057
196.087494	74.445915
196.100403	25.772833
210.106232	43.028961
210.116486	93.194984
238.135529	265.054352
292.15799	52.493206
307.179352	120.799065
334.190338	14.446131
334.202637	6015.231445
334.215973	43.713036
334.229797	45.872749
335.195984	174.359589
419.252655	13.67266
419.259796	52.559879
421.255035	29.501915
421.271454	6472.383789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223053
PEPMASS=442.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Danirixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F
INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)
INCHIAUX=NGYNBSHYFOFVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223053
SCANS=11570
42.025269	414.100342
55.048695	1351.617676
56.044071	4875.316406
56.048134	63.744064
56.053921	27.806999
57.064098	117.033646
67.050163	473.140442
68.059776	70.914459
69.053543	75.954369
82.062813	585.053284
84.009308	14.853458
84.029434	40.267464
84.053223	50.321239
84.063095	17.973532
84.078636	38588.359375
84.089996	440.475372
84.588028	18.403957
84.816719	26.454592
84.984627	25.815174
109.044006	110.932831
111.047264	95.521652
124.054512	115.240936
126.070648	234.165451
143.966431	179.799728
144.021118	112.913376
145.967545	44.264904
150.05896	151.16716
189.973999	178.729919
191.116867	421.926025
255.071533	30.862022
255.080902	341.850891
291.055756	2656.775391
291.072571	63.994415
293.052582	536.391724
295.064484	106.738632
317.029297	70.036293
317.036346	384.286896
442.100067	50.634705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223054
PEPMASS=480.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-609754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1
INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223054
SCANS=11571
42.025661	1119.182129
56.044216	652.890076
83.050301	16.065905
83.057915	27394.001953
83.070274	281.835358
83.322777	11.386067
83.687012	29.223783
83.867859	24.546654
83.886345	14.145206
84.055367	94.217819
110.999535	290.817352
138.994171	3451.98584
139.003189	15.500037
140.992081	293.180023
141.004227	39.978149
398.095245	1331.585938
400.088654	95.910637
480.147491	5358.92627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223055
PEPMASS=369.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinnarizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
INCHIAUX=DERZBLKQOCDDDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223055
SCANS=11572
91.052383	145.939697
115.054619	142.10881
117.069359	1248.817383
128.061417	373.571686
141.068878	503.68811
151.05452	1090.578003
152.061951	9368.632812
152.071487	117.232147
152.078812	75.717079
152.120468	21.057516
153.081451	24.146959
165.069931	7261.222168
165.079376	38.888008
165.085556	21.275568
165.089432	65.109703
166.071472	11.400137
166.087845	97.493378
166.094772	35.774826
166.974045	29.549078
167.075562	30.51804
167.085648	45041.363281
167.102478	306.612976
167.108337	15.102714
167.6586	17.978661
167.775314	13.87943
167.895309	17.873882
167.938141	28.126455
168.019119	13.228113
168.060287	21.075747
168.31958	17.483791
168.637329	32.238964
168.718567	16.860817
168.881012	15.547025
169.058441	39.170189
169.068268	67.402237
169.673965	16.662495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223056
PEPMASS=341.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-Prenylnaringenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223056
SCANS=11573
39.01754	52.75174
51.016479	75.184105
53.032215	108.856583
55.012264	2326.565674
67.01384	430.860138
67.053329	78.224869
68.993393	1669.109619
69.000793	35.236935
69.030121	768.34198
77.036446	163.382736
79.015198	757.132874
81.031502	1376.383057
91.051888	166.346527
92.996132	952.910156
97.026894	476.379974
99.006271	915.96228
103.054176	73.131363
107.047249	839.208618
107.055946	52.197742
109.027611	717.697693
111.005959	154.761795
119.049072	230.495712
121.041496	51.227646
121.064369	221.3255
123.007225	1691.636841
123.013611	21.10379
137.023056	850.683533
141.019165	111.473732
141.069946	97.674545
147.008453	241.275162
147.043594	370.926056
164.969971	44.965694
165.018478	19147.083984
165.031052	307.433746
166.268555	24.324636
166.448532	23.582985
179.034225	294.71994
183.030487	70.56636
191.033951	126.366394
213.053955	121.211319
221.079559	143.35527
225.058868	40.559196
243.066467	150.73175
267.065521	210.341614
285.075195	591.631592
341.140045	68.252945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223057
PEPMASS=325.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Uricosuric agent-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1
INCHI=InChI=1S/C19H16O5/c1-2-15-18(14-5-3-4-6-16(14)24-15)19(22)12-7-9-13(10-8-12)23-11-17(20)21/h3-10H,2,11H2,1H3,(H,20,21)
INCHIAUX=XSDFWTIKVXKOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223057
SCANS=11574
65.034599	430.942657
67.050934	72.838875
77.035965	203.894363
81.03154	85.787971
91.051857	197.920334
92.024216	267.922577
93.031906	830.86261
102.04538	149.727524
105.033012	168.233337
109.026802	165.406494
115.053642	413.659485
117.069397	496.04361
121.027992	4635.44873
121.040237	181.618622
128.063553	33.861717
130.040588	207.055862
131.049835	153.718185
145.065979	78.512787
152.06279	39.214779
158.036102	281.220947
173.059341	1899.00354
179.033691	4088.968994
179.051468	119.168579
234.06662	62.749542
235.080414	37.348839
325.104156	169.863571
325.112305	48.748554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223058
PEPMASS=571.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1
INCHI=InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3
INCHIAUX=JPTKVJWWVFLEJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223058
SCANS=11575
24.194763	159.0
39.015686	121.0
42.50988	143.0
45.02713	133.0
51.201794	147.0
52.16177	107.0
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69.028893	686.459106
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72.085625	128.0
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83.083214	28362.0
83.0896	98.527657
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83.100693	95.0
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119.0868	522.969055
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207.115814	113.0
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221.088776	103.0
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224.128036	115.0
225.095459	117.0
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235.115448	89.0
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247.100967	109.0
253.164215	115.0
260.1185	125.0
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263.14444	147.0
263.148407	121.0
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277.1586	626.321594
277.189026	98.0
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282.153137	95.0
286.132263	97.0
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300.514008	94.0
301.158417	404.759155
307.166962	228.0
308.149994	93.0
309.18161	225.0
319.163116	343.938782
319.169464	494.311218
336.172913	91.0
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357.187683	100.0
448.255737	107.0
571.356018	138.0
1226.46582	104.0
1245.583496	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223059
PEPMASS=568.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefcapene pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1
INCHI=InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)
INCHIAUX=WVPAABNYMHNFJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223059
SCANS=11576
57.064552	2280.902832
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77.036179	221.469391
85.007584	63.601452
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111.025841	478.774872
112.019791	33.070675
119.055893	53.0233
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126.0355	138.593582
135.05365	78.473686
135.090897	281.861786
136.02179	565.854248
139.0336	25.910933
140.016144	403.171417
149.072739	66.997047
152.017273	111.915047
153.047745	2423.510986
153.062012	11.969585
156.011719	275.025635
158.028351	105.948326
163.035507	53.98489
168.023483	87.281097
180.023193	280.376465
180.059326	299.287689
181.042923	2378.346191
183.039581	119.362686
194.037323	58.60854
194.076004	77.732391
208.054153	3821.924805
208.06897	94.553802
209.051804	78.551765
210.050827	284.019745
236.039993	12.759516
236.049423	66.810387
237.108322	86.933372
238.04657	43.473663
238.067383	19.015575
242.081497	40.584496
244.092407	56.449783
260.08429	164.30246
265.099182	96.714386
271.098267	61.96088
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292.109955	24.958158
302.043243	105.521828
303.073395	270.796753
303.0849	37.89484
305.087189	66.670326
313.009674	38.653385
319.066528	224.690155
320.049927	49.444038
321.081024	46.180553
329.052032	135.858276
330.03363	130.373825
347.051025	35.051682
347.062988	304.645508
349.061523	28.251932
349.085632	89.011993
365.076569	70.65596
375.062073	115.974655
479.142242	45.986156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223060
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162752 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H20F2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)
INCHIAUX=LMUCOWDDZMGXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223060
SCANS=11577
68.04599	352.831116
81.044685	145.407043
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91.053116	65.311386
108.054138	130.60733
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109.065872	55.633873
115.05349	1261.208984
117.068863	1601.198608
122.070068	70.081467
129.068359	125.34166
130.065948	74.093407
131.07225	268.521667
131.084793	20.46839
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141.014465	16978.783203
141.023071	121.710289
141.030685	33.448986
141.92897	22.346933
144.080536	79.080879
146.070786	69.610168
146.096237	1100.705566
147.079071	225.61232
157.087769	61.031357
158.041214	252.822021
158.097229	146.140442
160.087189	222.900238
168.079163	145.799606
171.091187	77.124954
182.037674	82.892105
182.070145	72.430664
184.086517	237.390274
186.102432	1085.127563
196.086563	96.53759
198.104279	299.535126
208.056763	153.304749
208.098953	56.366703
209.094498	437.245209
210.036087	89.659966
210.072556	139.085907
210.102631	1318.025269
212.11763	349.418793
214.096771	358.795135
220.086014	279.285156
221.09584	787.187378
222.10289	877.578186
222.115158	37.201939
224.118256	7485.312988
225.113663	70.016953
226.065445	80.939362
236.117813	6680.919434
236.139679	53.238995
238.122131	155.215424
238.134201	2782.774658
253.14444	1616.347046
254.061401	512.464111
254.127777	542.182983
264.111176	193.663467
282.121887	541.255737
393.153931	388.076996
394.138184	41.816196
395.167511	813.556702
421.143341	41.671154
439.157898	3071.036133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223062
PEPMASS=403.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O
INCHI=InChI=1S/C21H23FN2O5/c1-3-29-21(27)15-11-24(12-4-5-12)17-14(19(15)26)10-16(22)18(20(17)28-2)23-8-6-13(25)7-9-23/h10-12H,3-9H2,1-2H3
INCHIAUX=LFNBQJVXFDTACA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223062
SCANS=11579
39.014561	107.178581
54.028301	47.030178
55.01223	197.879211
57.028591	149.113251
57.054817	51.778942
67.049271	47.770836
81.030373	20.492186
83.047287	78.684303
85.062019	182.236969
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112.073067	45.156101
121.031433	48.124149
122.040184	84.371979
134.039185	58.462761
135.047836	185.884109
147.048096	29.907013
148.057434	115.832855
149.025925	28.039032
156.069031	23.29925
161.029495	31.960613
161.051987	214.700851
162.05835	1046.529785
163.043869	102.243698
166.062515	34.359787
167.074326	44.664368
170.081726	34.731209
172.060318	41.31456
173.052307	47.262783
175.06601	85.154625
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187.03688	43.374077
187.066299	35.379501
188.051788	64.261772
188.075119	18.605049
189.020157	170.40213
189.045624	41.431107
189.053467	35.49918
190.053558	889.79425
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190.070221	48.477711
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198.08194	41.200176
203.025757	63.169449
203.063126	84.134933
204.032898	189.819672
204.069519	239.409897
205.018173	32.146004
206.045822	49.892738
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214.026489	23.76236
216.069397	151.416702
217.054565	43.557499
217.087112	76.609924
218.024384	139.881134
218.049286	598.155945
218.085587	397.74173
219.02063	61.782204
219.058304	25.151714
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241.041229	25.078934
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246.078308	103.88221
247.050537	228.725937
247.05629	44.32835
250.073517	29.523306
259.049744	261.840973
260.070282	51.08062
260.096191	1188.519531
271.086517	28.636574
272.068451	32.008816
273.065826	567.308777
274.113159	42.400532
285.065613	125.813866
286.084442	22.106512
286.111877	96.618622
287.079559	161.081009
287.099304	35.400127
287.988831	18.660505
288.090424	5597.691406
288.101654	56.893322
289.118408	69.64357
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290.103333	33.689693
301.06189	373.18396
313.097595	37.604298
314.082153	39.542492
314.106598	1469.491943
315.067566	67.90049
315.077057	625.097107
315.101532	30.053846
316.085297	2149.071777
316.097778	90.435738
317.095825	87.963516
318.11322	59.604275
332.116241	48.248119
334.096985	21.188078
337.117432	27.065279
342.099396	209.220123
347.102295	31.258965
347.117859	37.705517
357.109558	89.942459
357.124084	20405.732422
357.145355	102.946686
358.781921	22.409571
359.393555	20.718657
375.133972	1621.918091
375.158295	24.731356
376.157959	33.790901
388.140167	37.425102
403.164124	225.835297
403.168427	265.58844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223063
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C
INCHI=InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3
INCHIAUX=OGNRRAFRDFGFKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223063
SCANS=11580
38.005901	29.369625
39.013611	72.383492
41.029827	135.131042
44.041752	27.066179
53.032787	117.875397
55.048576	52.825897
57.064892	833.061951
65.034454	636.616211
67.050446	738.779663
67.054688	35.859852
77.035553	358.878418
79.051666	516.062134
81.067764	46.734966
91.017166	13.968299
91.032646	53.837517
91.042809	40.333462
91.052628	21111.300781
91.063416	129.719284
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92.027237	10.572436
92.035072	12.072135
102.044868	51.674469
103.053032	1642.316895
103.063789	34.998661
104.907906	26.999531
105.068863	9872.920898
105.077568	127.057411
105.083916	11.144974
105.821503	10.851743
106.084274	35.073017
109.046669	12.707449
115.053398	2833.280273
115.062454	28.965006
116.055626	44.173622
116.069557	42.223019
116.074394	19.329588
117.069061	14303.988281
117.076912	77.203461
117.081253	221.343704
118.061333	10.064179
119.085068	886.680359
119.095016	28.836039
127.057892	91.174713
128.061829	1344.14563
130.068069	31.635172
130.077225	4837.083984
130.089966	68.168732
141.068848	249.533096
143.085159	1863.646973
143.093933	19.126804
143.112442	11.598799
145.061707	16.848255
145.100876	24206.472656
145.115341	162.009995
145.128235	39.752754
145.186356	10.257061
145.325729	11.217442
145.785568	11.063758
145.951965	12.653251
146.112534	53.877426
151.055222	56.425545
152.061356	330.221283
153.070496	144.377762
155.060379	31.679007
165.070496	875.671082
165.080322	39.744232
167.085281	2578.800537
167.097885	29.378405
168.097549	22.002651
178.07663	250.275711
179.08519	583.449097
181.101532	1926.577026
193.100693	106.595512
195.11412	150.538254
195.120575	92.01281
207.115814	23.046003
208.124344	27.60644
209.127823	23.924751
221.130325	82.006432
221.134277	49.486229
223.147934	1333.223877
223.159348	85.205124
223.170654	35.592079
224.157547	22.209398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223064
PEPMASS=610.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223064
SCANS=11581
45.027275	107.825104
89.058678	55.004887
102.979919	48.024242
508.170746	235.435364
508.176239	107.465904
530.150635	2521.842773
531.138733	37.930656
531.167786	66.250351
531.197388	31.674011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223065
PEPMASS=588.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223065
SCANS=11582
170.097672	204.862839
203.073959	62.853794
245.119675	587.176758
319.133698	82.753235
347.13028	90.399918
354.157532	96.141655
403.168365	120.497711
422.118469	149.045181
423.124878	78.093292
425.140991	22.595371
429.186462	57.067093
430.189209	59.346603
438.112823	157.826691
444.208862	24.711832
446.213013	37.505646
452.13028	470.046936
452.158691	38.540131
467.145203	25.668734
468.12912	204.289429
468.148621	70.007591
481.143158	75.919617
494.153931	2391.922363
494.179413	121.461761
508.169159	5868.081543
508.302765	30.627769
508.776886	33.502663
508.980865	81.516525
509.177399	50888.082031
509.206177	494.850311
509.281281	17.007137
509.578339	33.879253
509.850159	50.739979
510.255127	83.047722
510.389191	26.700787
510.486145	54.594772
510.638672	56.340935
510.786285	34.874397
510.873932	14.300179
511.055817	20.152138
511.18808	89.648727
511.376221	36.81023
511.410919	10.711378
511.630524	12.072154
514.645386	19.786072
588.162415	731.838806
590.170898	38.549042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223066
PEPMASS=468.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223066
SCANS=11583
42.0257	80.675591
44.041637	2676.230469
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101.069054	492.193207
102.055046	37.465252
104.069038	108.204109
105.068481	733.285522
114.053818	87.282539
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116.09211	61.607906
117.10199	207.823883
127.085892	89.972916
132.064484	201.768951
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143.083206	66.493515
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145.639618	26.554907
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146.018814	20.144936
146.318619	15.707026
146.562134	36.264526
147.017624	25.324177
147.098694	124.912674
147.229095	18.507751
164.144379	277.796051
173.091782	160.136093
186.123489	428.487488
204.134186	5315.473145
277.190796	715.584534
336.227722	208.28978
337.235077	45.000336
468.326202	35.964489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223067
PEPMASS=490.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223067
SCANS=11584
133.091507	93.259544
226.115082	2301.144287
358.209229	3396.11377
358.236237	61.839375
490.303986	5965.838867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223068
PEPMASS=472.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223068
SCANS=11585
56.043194	223.110382
81.042145	139.677017
82.049637	271.382507
83.057732	1025.036255
91.052605	62.87228
93.069077	116.515869
103.053154	220.161026
113.069923	647.708923
120.080719	2019.666626
128.049728	99.80938
132.081375	105.462769
148.075424	182.544785
151.054031	362.046722
152.062103	4840.002441
165.06987	2308.534424
166.070145	44.371536
167.085419	5906.54248
167.099503	112.739288
195.051102	32.695305
195.06311	135.413895
195.080978	81679.695312
195.098312	769.59082
195.283783	50.278072
195.486954	42.1241
195.495056	49.840126
195.881973	21.977901
196.031021	25.150883
196.046417	12.424076
196.209839	46.529552
196.264633	28.832745
196.275299	49.606148
196.282089	46.480236
196.413589	15.148162
196.4272	18.824242
196.505981	19.897217
196.617645	18.55249
196.843796	21.853559
197.537369	14.826273
277.131683	181.344727
307.139465	123.285843
307.147156	220.9767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223069
PEPMASS=494.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223069
SCANS=11586
77.020828	84.183632
121.037132	398.820801
142.038834	308.803406
223.082001	118.634674
239.080063	74.887901
254.08783	41.600903
268.103973	133.478256
271.124023	54.243065
282.08313	105.414062
299.11676	118.808868
325.093536	17.931488
395.170197	93.226471
423.166016	105.830154
462.179596	1858.312988
464.195099	29.029438
494.200989	40.589588
494.20575	573.147705
494.213165	45.210423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223070
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223070
SCANS=11587
39.013401	591.416565
41.030025	863.20343
43.04668	175.745895
53.033066	402.67099
53.04393	53.800392
55.026352	30.802305
55.034138	69.148003
55.048618	36677.980469
55.057899	504.76062
55.264336	63.709694
55.269203	40.762318
55.524929	22.897957
55.741508	37.993618
55.780926	18.367729
55.800663	11.410743
56.2108	20.331621
59.044163	53.691967
64.974693	544.649719
67.050156	64.330429
69.065979	105.266495
77.036491	10.814116
78.990341	84.914993
79.051598	256.361908
80.970284	355.191742
81.067719	1047.768433
82.987129	683.795471
83.044159	14.887612
83.083374	25750.388672
83.093376	69.021019
83.095642	84.716667
83.162468	21.376703
83.579445	16.314829
83.6315	21.772848
83.655289	12.416244
84.094254	25.20174
85.01725	24.955809
86.894974	56.998291
86.997665	127.265297
90.992188	209.161041
91.054039	88.665588
95.997421	75.992958
97.001671	92.282425
98.983597	153.061111
101.013321	106.055916
105.008575	1594.777344
109.003769	736.601868
109.892761	23.782387
111.037025	35.917622
119.023155	40.098503
123.020073	13413.115234
123.032707	120.687149
123.85392	20.672316
125.036263	113.201836
127.028648	31.480337
128.027405	123.426918
129.045609	1290.206299
137.036087	606.815735
137.042664	51.149353
137.059784	104.674072
141.029953	39.412735
142.041473	22.808514
143.050354	132.595154
147.057053	3192.25293
151.054352	81.203911
151.075027	71.791466
153.069794	50.084747
163.052551	111.694702
165.054886	160.344055
165.067719	34340.890625
165.084183	148.540436
165.44014	15.535111
165.891754	42.311939
165.951431	18.518753
166.077515	87.545258
171.080307	71.25518
179.082413	108.162201
183.077499	53.874474
193.099014	5132.541992
193.115799	34.31797
196.030289	12.026384
221.129456	728.238708
289.094147	23.392311
335.141907	124.345665
363.167664	35.299198
363.174713	130.498917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223071
PEPMASS=461.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL61211 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2=C(C(=O)O)C(c3cc4c(cc3)OCO4)Oc3c2cc(OC(C)C)cc3)cc1
INCHI=InChI=1S/C27H24O7/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)
INCHIAUX=BATSJXIVNKJCKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223071
SCANS=11588
107.04705	83.40564
109.099487	86.36335
133.031006	77.760353
135.045471	346.216034
253.088745	88.859032
267.064606	138.343796
279.067444	791.608948
297.077759	1869.19397
309.078186	282.856659
340.12439	129.430649
463.343567	87.174622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223072
PEPMASS=557.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223072
SCANS=11589
41.031422	134.0
43.012287	132.0
45.025688	484.628571
57.065567	68.0
71.083549	99.0
87.04245	137.0
89.058357	460.0
89.548508	38.0
95.084938	108.0
117.090691	96.0
119.082474	73.0
124.120522	91.0
131.085358	93.0
133.086807	510.850494
137.136322	74.0
139.109543	115.0
149.096878	136.0
149.175522	11.0
151.148239	110.0
153.054245	120.0
251.08934	109.0
257.626892	11.0
290.09375	98.0
371.229614	55.0
393.19397	80.0
395.092896	42.0
395.764374	34.0
409.186676	76.0
438.215088	3680.296143
440.844696	29.0
459.306335	63.0
464.024048	11.0
464.177673	113.0
464.193024	397.0
529.363708	102.0
537.408936	104.0
556.364014	101.0
557.25061	3502.631592
557.275696	57.0
557.709595	13.0
558.09906	121.0
558.125061	43.0
558.222717	117.773506
558.358826	25.0
560.171387	25.0
560.75885	52.0
561.227539	31.0
561.707642	23.0
562.687012	12.0
575.244385	81.0
1088.565796	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223073
PEPMASS=535.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223073
SCANS=11590
67.050446	2507.769043
69.065781	542.201111
77.036194	417.736542
79.052177	1605.812866
81.067345	3420.046875
81.074654	93.108788
83.082474	301.498596
91.052132	308.01416
93.068222	5513.311523
93.07962	82.566566
94.063484	376.997131
95.084137	768.728088
107.084587	5396.138184
119.085899	99.725212
121.100098	2222.148682
121.1091	95.155815
124.084541	123.379608
135.116364	521.815857
149.132141	17867.414062
149.149155	190.685547
150.220032	10.555241
191.14296	42.158646
223.086411	1425.501953
250.098358	727.894653
251.080215	457.337067
268.109711	96.541084
371.212616	4275.161621
387.207916	141.965988
398.222198	7614.632324
399.205963	2049.76709
416.233032	31964.976562
416.257294	214.275818
442.21286	493.370239
476.342804	56.107651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223074
PEPMASS=292.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diethylthiambutene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(C)C=C(c1cccs1)c1cccs1
INCHI=InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
INCHIAUX=CBYWMRHUUVRIAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223074
SCANS=11591
30.638124	15.803895
43.01091	18.502394
55.050446	42.645275
69.067039	18.178656
77.036362	10.586449
91.052422	26.096912
93.068398	28.672567
105.07045	25.459642
109.099884	36.861561
111.042267	20.476267
119.084946	50.015018
121.063393	18.891432
123.079735	63.656727
164.116699	25.304207
263.077942	21.126734
264.088654	21.26259
276.081421	18.319582
277.086548	25.342194
277.092987	89.540192
292.115417	1121.523926
292.135284	40.871708
292.174622	19.536825
293.11554	112.316338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223075
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223075
SCANS=11592
39.022823	104.246376
41.038418	94.963135
42.034393	135.870316
43.054874	379.802399
53.038784	96.351036
60.081047	1354.547363
65.038452	122.436394
72.080917	186.087219
91.054001	915.212524
100.111916	436.445801
102.12764	9309.469727
103.054062	43.58506
103.119858	19.529142
105.069443	2740.713135
115.054222	2621.855957
117.06958	1688.594116
127.054466	2575.911865
127.070168	13.737682
127.984581	14.266856
128.061996	26474.236328
128.076523	234.348862
128.920395	13.738014
130.077866	1419.025024
130.088028	114.23201
140.143768	64.239006
141.069061	1505.175537
142.078491	455.603546
142.086014	58.339737
142.96492	58.207966
143.068085	89.617348
143.085373	55572.632812
143.100067	462.924225
143.433685	11.066138
143.975601	18.263397
144.017288	18.610016
144.04097	25.188156
144.071381	17.577984
144.26004	22.706028
144.272415	30.804153
144.593353	22.676992
145.063797	486.400513
145.086914	43.624603
145.101318	11961.601562
145.113831	51.614315
145.22316	12.092015
147.039673	38.868076
155.060532	746.79071
174.127151	1258.843994
174.134094	157.320541
203.16655	189.461578
204.167816	92.078308
216.176041	123.106155
244.207352	460.173615
260.200897	34.1166
297.162018	166.945526
339.185089	59.620842
339.209808	6396.635742
339.228485	22.11319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223076
PEPMASS=311.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL16047046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)Cc1cnc2cc(OCc3cc(F)ccc3)ccc2c1
INCHI=InChI=1S/C18H15FN2O2/c19-15-3-1-2-12(7-15)11-23-16-5-4-14-6-13(8-18(20)22)10-21-17(14)9-16/h1-7,9-10H,8,11H2,(H2,20,22)
INCHIAUX=IQAIJJPLYRFTKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223076
SCANS=11593
83.027885	64.0
109.044151	487.0
158.06044	132.0
202.073929	253.0
283.127899	73.0
311.118744	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223077
PEPMASS=392.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flavoxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccccc2)oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O
INCHI=InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
INCHIAUX=SPIUTQOUKAMGCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223077
SCANS=11594
39.023621	89.061951
41.039043	82.705719
44.049873	123.586288
45.022255	23.197355
45.033798	814.042664
54.033962	29.664133
55.053917	203.764938
56.049679	6458.522949
56.057781	87.948112
56.100918	17.933876
56.60191	10.332888
57.045338	22.194925
57.768696	31.365877
58.065147	375.065918
69.071274	505.74649
70.064537	32.969467
74.053322	32.761387
74.060127	12821.155273
74.065132	81.607559
74.070496	44.621418
75.023201	77.576004
75.057495	20.77894
77.039101	26.424459
84.080635	383.708984
91.017662	170.88179
95.029739	274.321716
97.088745	27.104443
105.033295	133.343292
109.044357	55.170296
110.095047	32.886387
112.111862	6048.402832
112.125458	24.381281
113.03907	38.708359
113.109215	47.528915
115.054161	17.035673
119.013229	343.273529
123.024208	6820.573242
123.036514	102.057426
123.047562	36.179237
130.065735	26.587225
140.051849	19.475271
147.007401	4875.549805
154.008118	67.67997
156.003128	54.506031
165.019485	492.284546
165.031967	18.372086
176.027954	63.967148
178.026398	36.576141
183.065659	23.572643
191.034683	234.758087
194.037369	25.546278
217.087891	36.758251
229.030624	83.333008
230.033051	106.214363
231.024399	60.323509
232.034088	81.700081
236.084763	38.617123
237.094574	147.165558
248.027832	71.013298
249.027466	105.753662
249.035141	514.60614
250.015274	27.610008
250.023636	62.449322
251.031677	375.334808
252.057007	80.502785
254.054581	117.497871
263.070129	2632.237549
272.064362	419.788147
273.06723	195.042816
274.060791	460.228149
274.07077	49.415398
290.075897	165.968796
292.061432	14.381392
292.071716	281.631317
307.0867	110.491234
307.096741	1512.1073
308.102112	246.006256
392.179504	60.138645
392.191223	50.117767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223078
PEPMASS=270.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=orphenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(OCCN(C)C)c1ccccc1
INCHI=InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
INCHIAUX=QVYRGXJJSLMXQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223078
SCANS=11595
51.023666	109.348396
53.038654	543.854736
77.038315	996.031738
79.054146	226.779434
91.05632	111.715378
103.053909	3887.478027
103.064125	126.234985
115.05381	1915.967651
129.071579	93.887527
141.069717	7401.080078
141.081635	99.282372
152.062561	990.94635
153.06929	2632.496582
155.086151	83.177925
164.062622	156.844131
165.028854	122.956528
165.069641	26471.181641
165.085602	110.488426
165.769592	12.595769
166.046951	89.998955
166.077469	41380.882812
166.092056	210.004608
166.195007	57.988834
166.870117	15.927389
167.099747	43.777309
167.21933	47.535236
167.236862	20.458521
167.353241	21.255157
167.362778	14.474627
178.078278	1503.390381
179.085587	4588.804688
180.609467	23.901566
181.101044	38887.265625
181.115662	177.466736
181.931717	22.767122
181.994553	21.981989
182.012527	13.248365
182.058823	27.274485
182.202347	53.685345
182.487473	12.097548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223079
PEPMASS=442.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Danirixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)Nc2c(O)c(S(=O)(=O)C3CCCNC3)c(Cl)cc2)cccc1F
INCHI=InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)
INCHIAUX=NGYNBSHYFOFVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223079
SCANS=11596
24.699106	29.196232
42.03373	299.691772
55.054256	1311.116699
56.049763	5554.883301
56.597519	14.76698
57.070576	85.645477
67.053986	525.746765
68.049911	75.169823
82.06501	168.956268
84.080826	39245.363281
84.091576	587.565308
84.164658	12.595565
84.346848	34.409786
84.551796	23.89888
84.748573	19.754963
84.790833	17.021036
109.041115	50.193108
124.056847	19.753529
126.069878	121.175629
135.053421	58.307823
143.013382	54.531418
143.967407	229.216125
144.022369	68.623009
150.05751	281.873016
189.972549	142.866318
191.116989	248.961365
191.26265	14.128428
255.079285	588.44696
291.056335	3554.30542
291.072113	77.688972
292.062378	35.372921
297.059387	78.635612
317.032257	191.190796
317.037567	212.855896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223080
PEPMASS=480.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-609754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1
INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223080
SCANS=11597
42.034359	337.823578
56.05022	335.573639
83.060555	8367.237305
110.998375	100.221375
138.994186	918.361572
139.00737	28.753744
140.966583	10.161512
286.0849	94.06768
398.09317	542.449036
400.087311	51.611919
480.147491	2084.304199
480.177399	23.351496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223081
PEPMASS=369.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinnarizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2
INCHIAUX=DERZBLKQOCDDDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223081
SCANS=11598
92.057991	36.125683
115.054466	409.482971
117.069786	1749.750366
128.063248	274.176575
141.068985	415.664276
151.055664	474.74588
152.062164	10668.787109
152.072891	191.708862
165.069855	7987.85498
165.085983	94.769157
166.081879	41.308868
167.044632	16.738703
167.074081	58.245598
167.085419	49319.753906
167.096512	95.045143
167.100861	273.289093
167.112152	26.868191
167.460876	29.808426
167.777451	26.682613
167.797668	19.494511
167.849457	14.234332
168.116913	21.452864
168.925552	28.768143
169.066422	55.372765
179.061752	29.609844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223082
PEPMASS=341.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-Prenylnaringenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCc1c2OC(c3ccc(O)cc3)CC(=O)c2c(O)cc1O
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3
INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223082
SCANS=11599
39.024273	72.74839
41.037209	55.956825
53.038715	167.27446
55.018238	1548.649658
68.997322	839.192566
69.033829	651.329529
77.038399	50.652546
79.018082	656.403748
81.033249	1035.013916
91.053917	216.995789
92.997406	711.071472
97.028877	277.201813
99.007637	624.896423
103.053879	82.011803
107.048737	814.12146
109.028625	444.995514
111.008659	86.300003
119.049187	274.693115
121.065071	106.901024
123.007805	1192.785767
135.043655	41.513374
137.02327	1104.741333
147.00647	51.894966
147.043335	360.68277
165.018433	17018.666016
165.030151	116.99453
165.070663	58.31089
166.353561	35.016724
179.035034	335.457184
183.02951	249.139267
191.035919	182.909988
213.057693	67.12178
221.081558	48.91478
239.071838	29.611513
243.06842	197.845642
267.064209	85.030151
285.076843	419.590271
341.137146	73.215759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223083
PEPMASS=325.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Uricosuric agent-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)c2ccc(OCC(=O)O)cc2)c2ccccc2o1
INCHI=InChI=1S/C19H16O5/c1-2-15-18(14-5-3-4-6-16(14)24-15)19(22)12-7-9-13(10-8-12)23-11-17(20)21/h3-10H,2,11H2,1H3,(H,20,21)
INCHIAUX=XSDFWTIKVXKOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223083
SCANS=11600
43.017967	39.502129
55.018082	390.685577
64.032158	36.842052
65.0383	1785.063965
67.055504	109.950508
75.023163	232.895462
77.038467	781.244202
81.032272	331.33136
91.054375	683.347534
92.026138	622.374634
93.03376	2645.749512
95.04966	128.875839
102.045975	499.883698
105.033295	575.468018
109.027687	781.693848
111.044289	498.651276
115.054291	1601.467529
116.062065	86.426285
117.070023	1823.558105
117.083801	66.833374
120.020973	169.084366
121.028465	22511.205078
121.040611	1149.320068
121.049042	52.141754
122.107704	60.051796
123.042778	188.730179
127.053627	127.396637
130.041199	821.893677
145.064941	465.097168
151.040909	76.110535
152.061203	62.794823
155.059784	64.828194
158.035812	779.187378
167.079437	42.243473
173.059616	7081.108398
173.072479	155.154266
174.134491	19.880493
174.394287	13.811493
178.075363	61.180534
179.033829	16791.515625
179.046463	118.714378
179.056107	108.604317
179.2845	23.489834
179.864243	23.48893
180.107834	34.665318
180.848434	32.775181
205.068192	44.314682
223.078522	80.186356
231.078522	30.90103
234.066269	129.505447
249.0867	105.062218
325.09671	37.681114
325.105713	574.058472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223084
PEPMASS=571.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1CC1)C(=O)COC(=O)C1CCCCC1
INCHI=InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3
INCHIAUX=JPTKVJWWVFLEJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223084
SCANS=11601
39.023621	80.0
41.039722	84.0
42.084644	131.0
45.034344	97.0
46.585239	85.0
52.043789	119.0
55.017422	89.0
55.05439	2841.0
55.983891	51.0
69.033142	416.76413
69.069473	84.0
83.052277	310.131592
83.077675	80.0
83.085587	13483.397461
83.095665	212.0
83.238388	22.0
83.619987	38.0
83.651588	23.0
83.732048	23.0
83.901718	48.0
84.820633	17.0
89.058411	95.0
95.0858	103.0
99.079727	90.0
107.083145	91.0
109.099754	185.0
111.006065	52.0
111.080414	740.2677
111.718758	20.0
115.078728	102.0
121.066795	109.0
121.101479	496.0
125.096954	125.0
131.085129	165.0
133.099609	190.0
135.079483	575.0
146.201431	48.0
147.080673	790.0
149.093582	270.0
149.75502	11.0
152.110977	25.0
153.125748	87.0
159.081131	251.0
161.092133	123.0
163.073669	100.0
165.08345	121.0
169.097061	84.0
171.079773	306.0
173.094818	91.0
177.110031	76.0
183.081009	131.0
185.095444	525.0
187.620453	42.0
189.090515	112.0
206.070267	86.0
209.093445	104.0
211.110474	31.0
218.107132	61.0
221.090912	113.0
223.110901	85.0
226.121506	93.0
227.109802	80.0
234.100204	75.0
239.110703	143.0
245.0979	95.0
248.183594	12.0
253.124374	182.0
254.112366	148.0
255.13739	122.0
260.121246	78.0
261.138	86.0
264.149139	31.0
272.12677	85.0
274.130615	69.0
274.169617	223.0
275.148315	79.0
277.160736	497.615387
279.138275	95.0
279.179169	419.107605
289.161377	79.0
289.180054	13.0
290.134338	85.0
291.175598	436.0
292.173767	156.0
301.160156	61.0
301.171082	124.0
307.16983	146.0
309.185303	63.0
319.162384	106.0
319.170807	347.0
320.969116	45.0
337.178223	297.0
337.195282	181.0
355.187561	166.0
355.196472	129.0
374.727692	11.0
388.236908	69.0
439.441986	125.0
570.393921	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223085
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHLOROGENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223085
SCANS=11602
79.05471	266.095245
117.033112	3637.064453
135.044189	4353.877441
163.038757	7615.436035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223086
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5723477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCCN1CCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C17H25N3O2/c21-17-19-10-4-12-20(17)11-3-9-18-13-15-8-7-14-5-1-2-6-16(14)22-15/h1-2,5-6,15,18H,3-4,7-13H2,(H,19,21)
INCHIAUX=HTHYHKLEFHPLHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223086
SCANS=11603
41.038944	225.882675
42.033928	544.793884
44.049934	15935.046875
44.057175	213.369537
56.013466	820.686401
56.050205	207.050095
58.065281	214.264435
70.064995	2962.705078
72.080444	268.237518
85.076157	161.017548
91.054108	149.162201
96.080818	142.564438
98.09626	935.299866
107.048004	112.407547
113.070961	78685.273438
113.083595	1054.075806
113.682648	28.041702
113.842766	49.526054
114.261482	29.429409
141.102264	65084.273438
142.00885	14.563547
142.077225	16.393377
142.116913	12.748529
304.201996	1105.218018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223088
PEPMASS=568.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefcapene pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1
INCHI=InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)
INCHIAUX=WVPAABNYMHNFJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223088
SCANS=11605
57.070007	2481.44043
59.989868	72.337166
68.049561	122.777626
77.038422	225.283371
80.048325	35.044296
94.064972	2985.759521
94.072243	38.168835
97.010239	70.442993
99.026581	39.382751
108.079178	84.69696
111.026443	430.24234
112.020805	127.541183
119.060814	215.488434
119.074127	44.181656
126.036873	105.371826
126.066284	20.914619
135.091721	244.532928
136.021301	1060.261963
138.016312	71.859131
140.016785	313.560608
153.04747	2767.668213
154.056976	58.860828
156.010757	174.669067
179.053925	83.519112
180.023544	387.079712
181.042847	960.164978
194.073425	273.743286
208.054443	4074.060791
209.049606	38.595547
210.048004	91.290146
220.053864	77.125763
237.056671	54.728073
237.105148	142.173019
238.048798	178.220001
238.065323	201.716431
276.062714	72.876259
288.065826	149.764297
303.073456	223.869827
304.040527	53.959881
305.09021	27.881762
315.094055	65.05146
319.068329	140.264694
321.08374	65.929581
321.090118	34.724197
330.03772	131.681122
347.060791	482.871277
349.079376	665.833496
365.075012	80.401115
393.070129	1155.986328
477.116211	338.294891
477.127869	252.844238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223089
PEPMASS=421.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=U-104067 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)c1c(N3CCCC3)nc(N3CCCC3)nc1n2CCN1CCOCC1
INCHI=InChI=1S/C24H32N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-2,7-8H,3-6,9-18H2
INCHIAUX=OSWIGURBWHFXSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223089
SCANS=11606
42.033932	90.805756
58.065582	29.059801
68.049911	38.883957
70.0653	758.218445
70.07032	43.978817
84.080971	379.240662
86.096291	227.117401
96.079277	54.497452
112.07489	49.825184
114.082893	25.911703
114.091202	3636.949219
114.098984	83.199623
169.07663	16.83408
171.094955	48.916836
195.088913	46.309357
196.086014	21.436764
210.112793	19.91091
238.134308	164.674576
307.182861	74.57991
308.177307	17.473883
308.187622	88.615776
334.175201	44.124676
334.20285	4975.573242
334.222748	61.372711
334.230164	16.728193
335.194031	84.942856
419.261017	28.226105
421.05365	28.562706
421.27124	5921.32959
421.294525	90.211502
421.316528	23.932173
422.256927	47.074245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223090
PEPMASS=439.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162752 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2c(F)cccc2F)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H20F2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)
INCHIAUX=LMUCOWDDZMGXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223090
SCANS=11607
68.049355	668.139404
79.028542	65.246407
80.03669	276.435913
82.052315	82.904846
91.055054	282.12674
96.053139	53.252247
106.040649	45.186459
108.055077	187.27655
108.064857	66.304504
110.07077	308.284241
115.054497	890.976257
116.062233	133.451141
117.069603	2464.109375
118.064087	100.384453
120.080887	62.499073
127.035583	66.122391
128.062164	251.60173
130.06636	252.64653
131.085556	96.63884
133.063812	304.278534
141.014664	20925.880859
141.023041	181.790237
141.629333	27.728626
142.068222	54.870609
144.080322	131.35994
146.070526	195.266037
146.096313	1127.40271
157.087173	117.703438
158.041519	786.24469
158.071045	102.636116
159.024979	96.797325
159.081772	83.592354
159.104675	93.7929
160.086914	71.501511
168.081558	154.246353
171.07608	106.845726
180.081772	100.658051
181.077255	235.890396
186.102478	1266.342041
195.08078	97.11879
198.101654	469.887512
199.099564	60.525238
208.058121	204.323608
209.092972	251.337189
210.036469	115.897995
210.071838	127.560753
210.102539	2293.098145
210.112427	18.639082
210.146164	28.541828
212.118469	244.574402
214.092117	58.068729
214.098755	156.091019
220.079285	57.278683
220.087479	585.485474
221.094955	617.448364
222.102173	715.290466
223.64534	15.347872
224.118073	8617.412109
224.131805	46.84137
224.137268	34.766201
225.112625	94.371002
225.704483	13.814243
226.067307	333.669922
226.11908	216.292435
236.118027	8806.15332
236.134781	122.666489
238.133972	3189.688721
239.128403	96.489594
252.136627	65.283287
253.145599	1339.949341
254.061966	936.445801
254.124634	43.431973
254.130798	419.274353
264.112976	180.349533
282.125427	451.362915
393.152954	881.999573
395.168945	803.592896
439.157593	3284.10376
439.192871	26.33568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223091
PEPMASS=403.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O
INCHI=InChI=1S/C21H23FN2O5/c1-3-29-21(27)15-11-24(12-4-5-12)17-14(19(15)26)10-16(22)18(20(17)28-2)23-8-6-13(25)7-9-23/h10-12H,3-9H2,1-2H3
INCHIAUX=LFNBQJVXFDTACA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223091
SCANS=11608
39.025082	51.359058
41.038719	123.003258
55.017963	100.471397
57.033195	164.456451
83.04792	102.786346
84.043648	35.068363
85.065193	131.991058
96.043304	84.687881
98.059929	65.054344
108.038795	36.568844
112.075851	175.667068
135.048859	71.702232
137.028107	76.294441
148.05545	77.374191
149.064163	81.003632
150.058655	59.753628
160.058212	63.075382
161.051529	316.503235
161.062241	46.025681
162.058701	987.149048
163.04451	282.467865
166.053497	53.726963
173.061493	96.368607
174.031647	39.00095
175.06427	156.189056
175.067566	106.770744
176.038834	106.94445
177.044403	160.087173
177.058289	44.500023
178.054825	54.85265
187.067245	89.845963
188.072388	79.109146
188.077148	116.747612
189.022003	116.830269
189.028915	46.235176
189.058578	89.265335
189.081604	147.057068
190.053833	702.376343
190.064804	50.128426
191.039261	71.660751
198.080673	52.736862
200.074417	96.347115
201.048477	74.822144
203.060486	120.925453
204.030701	141.177887
204.070663	259.992767
205.016449	37.057774
212.09552	40.44281
216.069412	125.577736
216.080338	69.450363
217.015503	90.845085
217.044983	91.655174
218.024185	68.144005
218.048782	640.423523
218.085556	817.074707
219.03334	115.282433
219.063843	46.553516
219.095566	35.444656
228.031464	52.554905
229.042038	146.230927
231.022003	91.140739
231.072601	50.507927
232.044464	33.759754
232.061646	55.225788
233.070007	42.614193
234.077576	43.716312
241.040466	130.063004
244.027115	159.789963
244.063278	64.403152
244.104019	71.625824
245.045166	109.98024
245.071762	95.399246
246.074814	76.692383
246.081589	148.567764
247.05159	221.956192
250.07608	48.060364
257.074829	37.14389
259.043335	36.148979
259.050842	435.378082
259.087006	54.528881
259.105194	59.113956
260.086975	36.008221
260.0961	1266.596436
260.107788	41.119572
271.050537	44.830406
271.088257	173.909073
273.068054	704.162903
273.079224	51.884407
285.06723	130.197479
286.113678	90.327019
288.090942	5709.787598
288.104858	33.443661
288.110687	43.221081
289.104248	45.130646
289.133514	52.711914
291.09201	111.312958
299.080444	98.961525
301.061981	334.293793
302.080963	41.338329
314.105621	1884.460327
314.138519	34.19326
315.06601	47.384415
315.079163	488.416595
316.086426	2979.313232
316.096924	91.682747
316.104523	50.667755
318.110992	95.23735
325.098145	77.975479
329.127777	31.757122
334.099487	67.281647
342.092865	119.250854
342.104706	188.323898
347.102814	118.935608
357.095337	48.629112
357.110413	62.028446
357.124664	23366.736328
357.145416	162.426758
358.11264	162.19841
375.136108	1871.47876
375.159546	33.921528
388.145599	41.166523
403.165955	422.830048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223092
PEPMASS=425.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163391 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cn(C2CC2)c2c(OC)c(N3CCC(=O)CC3)c(F)cc2c1=O
INCHI=InChI=1S/C21H23FN2O5/c1-3-29-21(27)15-11-24(12-4-5-12)17-14(19(15)26)10-16(22)18(20(17)28-2)23-8-6-13(25)7-9-23/h10-12H,3-9H2,1-2H3
INCHIAUX=LFNBQJVXFDTACA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223092
SCANS=11609
328.082214	126.954887
341.091675	58.855659
355.105591	151.418671
410.123199	74.62748
425.144897	57.74752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223093
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufenadrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(c1ccccc1)c1ccccc1C(C)(C)C
INCHI=InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3
INCHIAUX=OGNRRAFRDFGFKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223093
SCANS=11610
39.023033	54.24025
41.038464	184.095276
53.038788	153.998535
55.054707	101.27475
57.069988	657.624512
65.038918	620.138
67.05471	868.539062
67.063591	34.851246
77.038734	265.04303
79.054565	552.45636
88.07608	34.925785
90.902382	62.187027
91.045898	32.437412
91.054131	24642.529297
91.065681	230.085098
91.780281	19.731779
91.818542	16.052275
103.054214	2037.89856
105.040352	28.539215
105.069946	10556.34375
105.07756	102.252045
105.08213	28.559893
105.853127	14.119851
105.998611	26.966566
106.083923	54.413639
106.337151	17.139952
115.053894	3201.723389
116.61586	33.138706
116.838745	21.755625
117.051079	42.598095
117.069832	14882.679688
117.078957	148.686661
117.084694	56.39838
117.727814	10.024081
117.944321	25.368265
118.086487	46.141304
119.085403	783.423706
127.052559	101.083397
127.06205	61.099133
128.062408	1057.944336
128.072647	38.989727
130.077469	5255.459961
130.08963	64.844711
130.093246	57.158833
131.085007	353.608948
141.070053	527.134521
143.085876	2236.401611
143.098572	12.941724
145.062317	53.860909
145.068939	63.416615
145.101486	25944.552734
145.116119	162.676804
145.718353	39.438812
146.917389	24.32152
151.155365	19.531471
152.063187	208.311996
154.076492	78.276276
165.069519	1009.603027
165.085876	68.53688
166.069809	95.444305
166.101395	46.475597
167.085526	2982.019287
178.076736	185.420654
179.08577	849.801636
180.097549	50.74823
181.100952	1715.921875
193.101852	81.440102
194.111328	41.740799
195.116608	94.605782
221.132095	135.528717
223.148895	1559.039673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223094
PEPMASS=490.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223094
SCANS=11611
195.110901	156.614029
226.116196	721.08667
358.2099	894.946411
490.307068	1244.301147
492.308899	105.925171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223095
PEPMASS=468.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxethazaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223095
SCANS=11612
44.049782	2991.629883
45.033932	153.552414
55.054935	185.033234
56.035103	37.425407
56.049774	3338.467773
56.060509	67.327621
58.065323	976.39801
72.044518	3534.286621
74.033356	11.208268
74.060112	41664.007812
74.069809	411.203156
74.310135	29.592932
74.465172	23.782654
74.680435	22.228699
75.057045	199.790161
84.0448	319.074005
86.04409	61.388649
86.060051	14401.705078
86.067169	223.429047
86.813278	28.111134
87.056664	78.112663
88.0765	146.415054
90.922859	63.938583
91.054214	10285.84082
91.066048	68.666054
92.164688	34.787468
97.075951	151.598618
101.071274	679.229614
105.070526	577.982056
115.086807	2251.956299
115.098289	91.522964
117.102142	250.933548
127.085594	291.939087
132.065201	320.468079
133.101318	1908.637573
143.081635	265.699127
145.01239	53.899837
145.071228	34.254154
145.082825	49.602345
145.097229	61045.253906
145.112808	412.616821
145.446762	48.49617
145.454147	13.256588
145.714188	14.53396
145.808548	44.642342
145.948212	26.249744
145.973175	20.801201
146.091019	97.09446
146.145615	13.243328
146.324677	20.148136
146.431305	19.768557
164.143433	751.476196
173.091873	225.347946
186.123352	451.224121
204.134277	5555.471191
277.19165	713.370056
336.230957	200.794922
336.240784	118.111565
468.325043	45.927048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223096
PEPMASS=588.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223096
SCANS=11613
170.096237	399.473419
245.119751	488.419281
422.117096	109.320076
424.13443	189.097351
438.115601	127.203476
445.213684	92.600349
451.150696	97.36805
452.11618	59.292477
452.133972	294.837341
454.141235	77.436455
465.159241	42.096649
469.151093	88.767807
494.135132	42.987606
494.152588	1570.549438
494.195496	35.428024
496.14566	42.956776
508.168213	5561.525391
508.46817	43.696709
508.716644	17.069021
509.014252	15.37274
509.158173	130.037018
509.177185	44041.28125
509.204376	638.200562
509.23288	16.306664
509.489197	21.662315
509.84021	13.72325
510.822632	16.066025
510.885895	22.686695
510.969147	43.482471
511.273956	45.40847
511.295258	30.197203
511.342468	28.694057
511.387604	14.49484
511.526123	30.137089
512.069763	24.775997
512.108459	18.320934
588.163818	433.048645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223097
PEPMASS=610.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0359 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(C(=Cc2cc(-c3c4ncccc4cc(C(C)(C)S(C)(=O)=O)c3)ccc2)c2ccc(S(C)(=O)=O)cc2)n1
INCHI=InChI=1S/C31H29N3O5S2/c1-20-33-30(39-34-20)28(22-11-13-26(14-12-22)40(4,35)36)17-21-8-6-9-23(16-21)27-19-25(31(2,3)41(5,37)38)18-24-10-7-15-32-29(24)27/h6-19H,1-5H3
INCHIAUX=YYGZHVJDHMMABU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223097
SCANS=11614
508.170258	62.207962
508.175903	56.749947
530.151917	1808.506836
530.174561	56.868057
531.13623	95.404877
532.147583	94.089539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223098
PEPMASS=494.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223098
SCANS=11615
77.023621	338.091644
121.03717	641.020203
142.039047	596.370178
239.073669	57.862705
239.080658	166.82193
268.097412	78.524132
268.105774	257.526794
282.084808	353.362488
299.11734	121.203377
325.094116	115.89827
345.143677	41.026985
395.169037	272.817657
395.179626	84.205956
423.166931	334.899536
462.178772	3002.497803
494.204987	1742.891113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223099
PEPMASS=472.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223099
SCANS=11616
81.045036	351.591156
82.052399	189.903473
83.060509	467.45929
84.043747	102.346062
91.053909	159.777435
93.070061	94.236122
103.053368	110.135536
105.069229	179.613419
109.039597	103.44751
109.065681	27.935966
113.070732	1213.612915
119.07312	67.547363
120.080612	2180.895508
120.090431	97.322861
120.098366	62.01741
128.048737	96.942459
128.06218	15.452718
132.082291	58.860023
141.069641	74.530342
148.07608	103.153275
151.054306	401.916382
152.062057	4704.060059
152.073517	95.939178
165.06929	2424.225586
167.085663	5754.602539
168.076996	33.327076
168.097794	38.302856
169.065445	61.898613
185.095596	197.683563
194.956024	38.869587
194.997437	87.737045
195.042542	22.891014
195.058334	114.485733
195.064377	53.497368
195.080597	85672.0625
195.089706	139.972702
195.097763	931.133789
195.181503	59.046562
195.207947	47.604736
195.231186	10.815499
195.48526	44.212833
195.493713	27.007069
195.860458	13.71853
195.883499	19.124783
195.901031	25.594725
195.929123	28.37993
195.994415	17.023584
196.031525	59.654705
196.063538	20.878622
196.171158	35.670307
196.193512	12.98767
196.218719	24.2038
196.22876	25.041777
196.259094	41.994003
196.633636	40.509869
197.062973	19.369911
197.322235	14.039972
197.987167	18.824587
277.134766	258.719818
278.135529	38.506271
303.113739	140.98819
304.117981	56.706436
307.142853	191.46286
307.148865	92.983253
308.147644	148.062851
335.138214	212.468155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223100
PEPMASS=385.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162807 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223100
SCANS=11617
81.070343	88.0
99.082855	143.0
107.086395	113.0
109.980835	45.0
143.088516	83.0
152.997498	106.0
160.025528	475.0
160.039352	103.0
184.996475	62.0
187.050781	190.0
189.058121	44.0
189.894775	59.0
203.407211	11.0
230.104294	73.0
243.049057	69.0
243.105377	73.0
243.112717	115.0
301.0784	80.0
337.107269	85.0
351.132202	124.0
357.121277	188.0
370.141785	104.0
385.086792	64.0
385.154968	2588.781006
386.85791	21.0
387.210175	71.0
387.377075	11.0
388.286438	38.0
389.159668	38.0
967.041199	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223102
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162807 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1cc(F)c(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-15-10-11-17(20-3)16(18)14-15/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=LOAAPUCUZSSCLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223102
SCANS=11619
37.008274	71.805984
39.023514	548.722534
41.03904	917.575073
43.054611	325.035004
53.038662	344.970001
54.929543	92.047462
54.991329	88.029541
54.998562	14.620106
55.032181	47.131081
55.046238	224.890701
55.054569	48267.21875
55.063229	652.85321
55.117294	29.003462
55.270092	90.068596
55.275139	70.723991
55.425266	17.011921
55.489948	30.328423
55.532036	15.890987
55.54562	14.640129
55.584194	15.846232
55.639629	23.160471
55.722153	25.091673
55.858891	19.930504
56.07785	28.700806
59.049358	82.48362
64.978645	290.29538
67.054657	78.777924
69.069962	296.649109
77.038635	65.229797
78.994484	121.25444
79.054649	216.174652
80.974144	419.656738
81.070175	1281.089478
82.989578	787.061462
83.029366	299.951508
83.07756	53.900753
83.085365	32154.445312
83.096161	213.834457
83.245552	29.843189
83.354393	19.330256
83.736931	35.230751
83.97274	12.644868
84.079208	27.896486
84.209389	12.340291
84.248306	20.371071
85.021255	102.277901
86.999809	82.295105
90.994392	71.853821
91.054108	78.98481
94.018875	27.900078
98.983513	191.23793
103.264633	67.996811
105.01001	2523.717529
107.012733	67.276413
109.004456	927.163696
109.013573	64.952637
111.02327	328.504364
111.035553	136.036041
119.025124	222.02565
123.01004	65.543381
123.020615	15454.709961
123.032822	70.448685
123.04081	50.61652
123.763268	17.252581
125.038666	122.66716
127.021278	63.648045
128.026337	97.32547
129.046265	1305.144043
137.035553	754.662598
141.033463	194.771378
143.050034	186.554367
147.056885	4345.39209
147.067001	72.288765
147.074112	20.302834
151.053421	144.263184
151.073761	107.488274
155.04982	71.406883
161.073532	44.849262
163.052948	61.323174
165.067505	46684.207031
165.084091	389.007599
165.099594	31.772732
165.440826	35.532776
165.448898	27.434334
166.266068	11.936771
166.411911	16.451962
167.075089	19.713758
171.081879	64.71994
179.081909	138.570038
183.079239	83.159142
193.088242	51.158066
193.098984	5241.60498
221.130341	722.937439
307.106506	27.693634
335.13916	110.234215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223103
PEPMASS=535.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GV150013 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)NC1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O
INCHI=InChI=1S/C33H34N4O3/c38-30-29(35-32(40)34-25-9-3-1-4-10-25)31(39)37(26-11-5-2-6-12-26)28-14-8-7-13-27(28)36(30)21-33-18-22-15-23(19-33)17-24(16-22)20-33/h1-14,22-24,29H,15-21H2,(H2,34,35,40)
INCHIAUX=RZERRLOTRSJIAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223103
SCANS=11620
67.053764	412.848206
79.055161	225.058929
81.069687	607.102112
93.069588	771.075989
107.086052	436.636047
121.101059	341.127014
149.132645	2615.907959
223.088989	93.908379
371.212616	425.37439
398.2229	1084.230103
399.20874	401.540283
416.232208	5357.692871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223104
PEPMASS=437.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TEMANOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1
INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223104
SCANS=11621
29.60195	44.46418
37.007259	135.494751
38.015301	27.59833
39.328365	38.301994
41.039062	771.621826
41.048374	20.092945
42.034264	3357.392334
43.054832	221.46814
44.051414	197.495071
45.034035	696.812256
53.03828	149.791229
54.034611	135.179199
55.041779	146.217606
56.049496	2511.785645
57.049168	116.005768
57.057507	5061.336426
57.066139	24.083179
58.028122	111.60788
68.049606	1201.630371
69.069321	85.759727
70.065147	21221.115234
70.074539	202.374939
70.950775	29.159309
71.07328	145.996536
72.044525	380.854431
77.039032	1467.65271
79.054794	207.874146
81.05838	64.73423
84.044022	41.000549
84.080978	8363.755859
84.09034	158.194931
84.776855	15.967236
85.052147	439.207794
85.059769	57.119461
86.060097	6510.304199
86.070488	91.303413
86.096611	2873.457275
86.10479	72.600151
86.109467	10.099834
87.058853	84.018661
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184.061584	52.310623
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242.09407	227.0728
295.106445	22.262505
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323.124054	1010.194214
323.131561	37.519577
324.132812	1138.555786
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332.138184	169.29834
335.122253	30.247541
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350.135681	118.202988
350.150513	4683.92627
352.145203	81.392921
352.165375	60.279903
393.194061	201.951553
419.212799	52.120293
435.203888	47.403576
437.218262	11598.992188
437.280396	11.711343
439.94873	18.836857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223105
PEPMASS=490.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-214662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223105
SCANS=11622
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408.08786	54.0
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490.14151	148.0
491.136475	93.0
958.174316	82.0
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1248.046509	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223106
PEPMASS=368.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=812647-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=Cc2ccccn2)sc(=C2Sc3ccccc3N2C)c1=O
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INCHIAUX=UYFLAORTCSDPFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223106
SCANS=11623
43.01746	57.908642
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338.044037	58.903572
340.055908	163.280807
353.071747	28.160442
368.081818	27.78681
368.088776	993.282227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223107
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AJG-049 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1
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INCHIAUX=REUFESBNLHXVHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223107
SCANS=11624
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220.328125	11.009336
220.34137	35.234135
220.35144	12.662102
415.234161	72.423599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223108
PEPMASS=517.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
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INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223108
SCANS=11625
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518.225769	44.028755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223109
PEPMASS=517.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ispinesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
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INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223109
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500.190918	71.410706
500.208557	635.085571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223110
PEPMASS=319.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4'-Chlorodiazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
INCHIAUX=PUMYFTJOWAJIKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223110
SCANS=11627
51.022213	77.726562
58.029102	1431.643555
63.023838	140.279297
65.039207	210.450119
75.024246	154.205048
77.03875	532.601318
89.03878	2767.574951
90.053352	73.546455
91.054253	3335.722412
98.999954	845.711548
102.046478	101.119164
103.056557	125.358459
104.049515	568.755493
110.999344	1216.593262
112.995003	65.744011
113.01561	824.505798
114.010811	268.532471
116.049896	397.863251
117.057327	5703.008301
117.064789	103.749779
119.063736	187.518524
122.999802	581.454163
124.996544	87.490761
125.015121	12795.454102
125.028275	245.631882
126.008919	28.4146
127.013367	372.220093
127.030396	477.012787
129.011185	161.582092
131.061447	328.967316
132.043076	49.831108
137.00174	107.905197
138.009995	1615.948364
138.994797	1215.543945
139.00563	580.196838
141.031891	81.876434
143.060394	2060.743652
144.078217	106.734932
146.059052	139.312912
147.068115	729.723206
150.010086	2277.899658
152.025208	637.004639
152.253082	59.701107
154.024582	81.876434
154.041809	19063.265625
154.057343	167.01416
156.038635	861.108521
163.005051	543.330322
164.001663	29.603859
165.022644	417.657959
165.069168	731.055237
165.078415	57.867836
167.012924	1048.686523
172.063446	1197.751831
177.020874	527.192871
178.006134	109.72757
179.037247	1634.267944
180.020706	1304.059082
182.037323	2373.060303
191.073029	438.078278
192.081589	953.88269
199.02948	56.173985
206.083267	1028.029175
207.03157	287.538116
214.043503	333.366333
219.092697	167.995087
220.097687	441.817993
221.108444	37.922005
226.038239	121.209702
227.049973	8307.955078
229.046509	261.273407
232.991104	99.397484
238.043182	95.113434
239.048401	227.51033
241.051071	163.130112
250.017303	899.468628
251.003082	254.819443
255.067154	733.732788
255.083786	101.438187
256.076202	8004.333496
258.084808	52.111286
260.005951	53.53371
261.009247	649.333679
262.018036	5505.443848
264.016449	855.394775
264.033142	679.972229
275.015259	1275.622681
277.010895	105.733109
289.021637	374.107605
289.029999	756.383911
291.04425	9476.253906
291.065948	93.289635
319.040222	25672.660156
319.0625	41.414131
319.088837	13.536997
319.967133	40.065048
320.109802	29.518749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223111
PEPMASS=429.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7810109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12
INCHI=InChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30)
INCHIAUX=MPEPVADGJPDEQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223111
SCANS=11628
53.039253	173.896011
91.054047	6889.535156
91.863487	15.110927
103.054115	277.508606
115.054031	684.365784
116.062302	1471.192261
119.060234	327.681244
119.085266	189.855225
120.080536	95.445152
124.055862	1265.90271
129.069519	1867.137817
131.085327	6103.986328
131.102753	69.266891
133.039719	289.34375
134.039154	271.099091
134.04686	507.668915
135.04715	518.317749
145.063843	77.96769
146.04953	144.18483
146.096771	398.749847
148.109695	159.895584
149.114746	106.995178
150.058701	2385.541748
159.054977	35.685146
163.086456	83.417236
266.074036	117.912598
267.080811	621.0755
268.088165	880.092529
270.103668	78.549194
281.083984	327.208344
282.099274	73.805138
283.109619	180.071915
284.107635	1586.0625
284.118378	435.150208
290.129669	104.137009
295.094452	149.929352
297.11377	809.167053
299.129272	1022.440491
311.129608	9060.550781
312.124329	19.911234
397.180786	63.546288
399.161377	974.03656
402.197174	157.561813
413.176117	321.439178
414.186401	945.493835
428.978973	33.201962
429.208801	50143.664062
429.23291	812.232849
431.051727	33.80637
431.115601	28.849159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223112
PEPMASS=376.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipamperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223112
SCANS=11629
44.013638	469.747711
44.017059	61.877888
44.049896	1295.135254
53.03957	527.765381
55.054337	3294.259766
55.686546	44.757736
68.048477	145.762054
69.070335	99.666122
70.065102	2038.834961
81.033821	355.575287
84.081459	110.741188
86.09639	547.981628
95.028908	1161.793945
98.059891	49142.628906
98.070938	445.222198
98.615479	28.170511
98.690353	29.749998
98.824097	50.146931
98.875946	12.204947
98.909164	20.443747
99.057564	127.681473
109.043709	109.518646
110.060753	131.345413
110.096283	548.295837
113.038834	265.326843
122.934174	41.506386
123.001274	108.067444
123.023941	42268.234375
123.037231	1180.775635
123.346169	80.186668
123.353142	67.276184
123.871086	24.063848
124.0177	41.13628
124.468559	14.074566
125.11927	102.95594
127.086082	206.195206
138.12825	1895.181763
147.060089	189.230057
165.05928	56.810631
165.070984	46552.019531
165.086136	290.61618
165.182678	80.970123
165.835815	14.02333
165.942856	87.466431
166.18219	14.971021
166.727722	37.058392
166.82457	49.002769
167.354172	21.088444
168.939987	23.822807
176.087997	89.373848
194.097443	2168.581055
194.122086	23.222443
207.101959	83.504128
220.113007	493.497162
262.124847	1791.153076
291.150177	8377.59668
291.167023	33.796947
291.177002	25.072714
291.18576	22.130381
331.217957	1817.011108
331.234863	29.322481
376.240967	724.968079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223113
PEPMASS=472.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=puromycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
INCHIAUX=RXWNCPJZOCPEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223113
SCANS=11630
41.039349	273.234863
43.017689	169.147263
44.049793	479.885864
46.028954	1963.901489
54.656002	38.442196
55.018478	153.286423
56.049896	622.471985
58.030354	41.498695
58.065418	182.40773
60.044487	939.347168
68.049294	162.953018
69.033607	5324.276367
69.039474	110.391258
70.028961	940.889465
71.013077	589.05658
71.059898	199.39418
72.044296	1785.424316
74.025589	189.973602
74.060326	128.052094
82.029007	216.043549
84.044487	3194.806641
85.028046	591.905945
86.060127	1212.850586
87.046944	48.291859
88.039963	847.516541
90.046585	162.011261
90.055412	187.897202
91.053879	922.542664
93.06987	372.267426
96.044456	1402.908081
96.052345	148.642471
97.028366	6842.078125
97.040314	183.439072
98.02327	249.315994
100.039093	1580.899902
102.054932	531.608337
104.058052	160.139893
105.070389	916.221985
107.073608	145.33165
108.057396	309.370728
109.065826	126.841454
112.040176	584.260071
114.055336	1264.473145
115.038528	668.286926
117.05661	291.239014
118.041763	236.034271
118.06488	12429.392578
118.074791	55.075867
119.087402	46.270279
120.042107	157.665939
120.054222	54.358688
121.045769	148.237411
121.053505	144.834946
121.064789	10592.371094
123.080208	1238.734985
124.039009	1706.589355
129.066147	142.080704
132.065781	1206.470581
134.059631	218.501419
135.067688	2259.982666
135.079926	485.079865
142.050079	2245.891113
144.067047	127.714859
147.081863	155.93541
149.069336	182.547668
149.976669	61.827343
150.077789	48.138611
150.091385	94644.867188
150.106583	558.292969
150.447357	38.673996
150.455063	24.713322
150.742249	76.526253
150.921646	44.685997
150.936157	37.777817
151.002777	41.833412
151.076035	27.331997
151.177353	25.11585
151.28476	65.770554
160.060654	14547.668945
160.07399	275.621429
162.076172	37.386547
162.091782	177.460526
164.055496	82.204071
164.093414	45424.714844
164.106293	131.691177
174.091324	171.32547
176.069977	179.486801
178.085434	451.445709
188.079254	209.920456
189.103577	171.439377
192.102798	266.053345
193.107819	77.796082
196.093277	108.990753
201.078308	84.022263
203.088791	123.305344
206.104797	82.890648
206.115967	55.841171
222.113327	96.612839
228.103317	117.483215
230.101227	87.13459
232.096878	448.170441
233.130096	138.92897
246.112381	148.851151
250.109436	258.555756
263.138519	67.892532
264.122101	936.743958
274.10614	184.109146
281.149811	274.831512
291.134155	671.187683
292.118652	4445.776367
295.148773	106.019691
305.136169	113.375961
309.109772	42.609589
309.144714	22035.958984
309.168274	149.836853
309.184326	40.595425
310.162598	77.307037
455.22583	96.722176
472.231659	384.790741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223114
PEPMASS=439.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1
INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)
INCHIAUX=BTTNOGHPGJANSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223114
SCANS=11631
56.049728	3690.346191
84.044403	396.534027
91.054565	960.068604
98.059608	348.291718
109.045364	41.98106
115.054596	206.412598
147.048828	159.498337
148.055771	488.469086
153.067062	71.214752
160.056061	68.781487
183.061508	331.832184
191.071381	137.144455
198.084549	331.637817
200.08699	6893.993164
210.064713	58.292183
211.091415	419.164246
212.086533	2221.016846
217.087967	451.022095
222.071686	143.476288
226.102936	1369.482422
237.097198	426.77655
238.089569	99.479706
238.102966	23481.757812
238.116562	150.083923
238.154343	11.645845
238.63768	38.115582
239.024933	11.327483
239.116959	121.942245
242.099045	253.711304
256.114532	986.389526
266.126251	95.013504
297.090332	29.778868
297.139709	48162.65625
297.160553	392.25708
297.462799	23.662981
297.644989	21.66868
298.055756	63.753883
298.510345	49.449711
299.120392	95.304527
299.151825	297.595123
299.297821	10.727763
341.078857	46.912308
341.115082	337.301361
341.129425	20612.107422
341.148651	109.863197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223115
PEPMASS=439.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s49076 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)C1=Cc1cc(CN2CCOCC2)c[nH]1
INCHI=InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)
INCHIAUX=AREYWCZYVPSHGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223115
SCANS=11632
43.176678	11.0
43.346092	11.0
56.049606	329.0
59.956905	11.0
69.068016	92.0
77.038933	76.0
77.522171	44.0
173.421051	11.0
200.093964	111.0
207.090134	188.0
237.103409	85.0
238.099243	323.402069
269.608307	11.0
297.138428	890.472961
297.145752	286.527069
297.160522	12.0
300.102631	11.0
341.123962	165.467896
341.132416	229.345535
343.133789	64.0
352.073608	545.387451
354.074371	114.0
421.132263	86.0
523.447021	11.0
574.465332	11.0
827.573608	11.0
849.467163	11.0
937.070679	11.0
1154.740356	11.0
1181.040161	11.0
1190.623901	11.0
1223.757812	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223116
PEPMASS=352.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADINAZOLAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
INCHIAUX=GJSLOMWRLALDCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223116
SCANS=11633
25.641645	123.0
27.713917	140.0
27.856314	37.0
28.076416	71.0
29.587542	115.0
32.812229	39.0
33.905281	185.0
34.014198	69.0
34.022442	37.0
34.93079	106.0
34.976288	114.0
37.932423	115.0
38.116436	115.0
41.507835	45.0
42.033882	2231.0
42.59248	47.0
44.029163	130.0
44.050007	294.0
44.061474	108.0
46.664513	124.0
47.038628	133.0
47.675228	120.0
48.113262	110.0
48.977753	79.0
49.327911	128.0
50.829433	109.0
51.748386	44.0
54.609169	116.0
55.481945	40.0
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58.042427	116.0
58.065891	139976.0
58.074474	5807.0
58.20887	63.0
58.226845	50.0
58.280788	67.0
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58.290657	517.065552
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58.322544	150.0
58.32756	49.0
58.333557	63.0
58.404354	37.0
58.430763	37.0
58.536461	41.0
58.604973	38.0
58.616997	55.0
58.645859	40.0
58.696388	50.0
58.736103	50.0
58.85051	54.0
59.04586	59.0
59.062756	196.0
60.028679	36.0
60.727966	47.0
78.041611	93.0
84.092979	97.0
111.078629	124.0
115.036339	109.0
116.050972	144.0
125.094894	120.0
128.739746	48.0
140.047791	222.0
141.057007	90.0
146.056763	74.0
165.016464	96.0
167.02597	101.0
177.019745	89.0
191.030136	103.0
205.085709	51.0
255.066467	64.0
266.089752	481.0
266.09964	84.0
267.094635	106.0
279.069244	75.0
281.083649	195.0
291.030334	47.0
292.100403	66.0
292.108459	184.0
292.127228	51.0
292.599884	52.0
292.935791	76.0
293.110291	64.0
294.081787	207.0
295.020111	53.0
295.07135	188.0
295.079468	69.0
295.087555	96.0
296.080017	145.0
296.085693	89.0
298.108887	95.0
300.097198	85.0
307.075256	84.0
335.145233	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223118
PEPMASS=453.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=911417-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1
INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223118
SCANS=11635
43.054577	112.55265
58.028553	278.073761
58.065166	45.897205
72.081604	244.037994
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86.058739	81.85907
89.038742	166.007629
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90.03421	134.393524
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91.055	175.3741
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104.048981	112.213379
118.052994	96.214172
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132.054031	64.104057
133.068649	89.859329
144.05484	75.3461
192.067856	66.360092
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195.091278	100.047653
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206.08284	124.554619
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221.070908	260.050903
234.075592	55.214756
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298.122375	53.38129
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310.133484	39.571266
321.143677	59.699432
324.110291	20.076216
324.122406	258.804291
324.129395	23.75383
325.131714	3079.932129
328.145416	129.817307
335.111877	105.394333
336.123169	441.735809
338.130981	648.435486
338.140839	1621.228882
339.147552	201.12619
351.123413	38.175774
352.118896	336.826141
353.112183	50.58205
353.126465	5896.220215
353.158173	87.0532
354.154846	58.40918
354.708282	12.655905
366.134674	5099.177734
380.149109	25.235741
383.146362	20.914835
393.145325	719.450806
394.12915	2157.038574
411.157166	4008.077148
426.201233	56.189632
453.006622	50.141903
453.0784	102.923927
453.125885	41.779251
453.165131	37.564705
453.180481	79.407082
453.203735	42388.242188
453.229065	476.712616
453.482544	11.485827
453.550232	23.760777
454.182007	128.900116
454.227264	41.333443
454.400574	14.311174
454.427185	27.407562
454.585815	19.448347
455.28598	19.926565
455.306091	15.801773
455.585602	20.92198
455.786774	15.732721
455.95108	16.155397
455.991669	26.383928
456.424072	20.559286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223119
PEPMASS=475.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=911417-87-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1
INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223119
SCANS=11636
221.069366	69.257217
475.187378	56.528603
475.320923	44.468887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223120
PEPMASS=568.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145455-35-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O
INCHI=InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38)
INCHIAUX=AYBCFPXLXOLPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223120
SCANS=11637
41.038956	153.44548
42.034344	186.319641
56.05265	15.080369
58.065395	1429.167114
59.049347	123.084915
70.064972	737.446655
71.084686	74.674339
76.07576	766.026123
79.054184	154.757187
81.07016	198.712845
83.049042	1203.536255
83.073471	185.299637
84.043518	106.209061
98.079926	30.610569
98.096603	38315.78125
98.108498	301.753998
98.153214	11.02868
98.739502	16.856417
98.833267	76.117363
98.850685	75.410194
99.093048	220.717377
99.114494	110.100761
115.909637	77.726608
116.054977	31.87472
116.106956	104377.710938
116.120232	1211.701416
116.42009	219.389267
116.426888	187.66304
116.922188	65.933212
116.967178	36.741135
117.087234	10.720567
117.120209	114.972466
117.588936	38.812832
117.991402	25.930191
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132.078903	313.559082
144.080811	466.7323
153.071808	79.670952
177.101013	254.572281
178.07666	142.717926
179.078018	40.564526
180.080627	863.19104
180.091263	50.165474
190.08606	74.140762
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192.072083	131.310165
192.081345	133.126495
193.067398	109.171707
194.070129	58.107742
195.091064	122.303787
203.118378	154.443787
207.091599	15667.841797
207.102097	242.413513
208.109146	124.959442
209.024826	15.08094
209.079575	44.890572
225.101501	299.532135
235.098267	1957.376709
249.102158	936.184021
265.132355	160.627747
289.132721	414.697205
338.168457	128.79454
366.1716	405.630981
368.177368	211.364319
369.161346	185.45813
380.173889	211.291473
383.186279	896.822815
407.185516	70.453972
410.182709	64.395279
411.192291	1217.352417
412.199036	66.922638
420.207306	170.355484
421.205658	112.921326
425.19635	1370.57605
435.192444	258.484711
437.174042	108.246803
441.228058	153.689072
447.221588	33.384338
453.202057	597.034119
465.231354	669.296936
494.235687	62.889061
498.280273	76.281708
540.293884	331.945862
541.293884	64.789688
569.308777	213.106384
570.309082	69.325638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223121
PEPMASS=590.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145455-35-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O
INCHI=InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38)
INCHIAUX=AYBCFPXLXOLPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223121
SCANS=11638
376.15509	61.277443
377.155212	103.504631
377.163818	70.026787
405.166779	57.650021
418.158661	74.861504
419.169586	70.237503
434.174011	14.490501
447.180511	193.799637
475.190796	33.301067
533.26593	78.531197
590.288574	63.616226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223122
PEPMASS=368.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SS-750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3
INCHIAUX=IXUDUJWKLANEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223122
SCANS=11639
43.029476	342.518066
56.036743	231.551285
58.995975	47.396755
66.014824	97.349464
66.984413	104.396576
67.002617	132.891754
68.980095	96.961342
69.044205	246.63324
69.962395	59.21056
70.039986	22002.476562
70.049393	189.960678
70.503777	30.551491
70.710564	17.396313
71.03746	309.872925
77.005585	1237.187256
82.0401	15814.042969
82.049118	121.310081
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83.047752	18978.007812
83.05619	179.32959
84.909698	83.414307
90.996956	17.004904
91.0252	66.108124
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119.029762	726.34613
127.035431	3785.425293
137.018219	142.277771
139.035461	2181.061035
141.015152	523.420837
145.025879	179.882904
149.59024	46.384979
152.031158	62.817348
154.047974	55.365387
155.031769	324.255707
157.025681	2129.414307
163.016983	394.87738
165.014877	1058.762207
165.027924	93.101135
169.025803	1447.391968
170.039474	40.949165
175.013138	35.611813
181.043594	29.235748
183.028595	115.410965
185.021469	2755.170654
188.021133	46.516006
189.031891	5052.733398
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197.055222	115.988029
199.022781	348.053192
199.049286	132.836456
205.026962	3094.589355
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206.035812	431.11319
208.066376	54.992367
224.06337	1706.643555
226.0578	50.797195
238.057327	197.547653
254.051773	363.034668
256.046844	209.748718
257.056946	1298.587158
258.044861	90.752831
258.064728	9195.90625
258.086243	72.057526
259.057709	45.300694
259.080994	37.956867
272.065125	72.502541
274.060364	930.622498
368.068573	4255.228516
368.085175	31.115976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223123
PEPMASS=351.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223123
SCANS=11640
39.022572	68.764412
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154.062653	156.568878
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238.086639	406.699615
238.159012	56.005238
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322.160095	62.351055
322.180328	5209.878418
322.192871	90.459785
323.174896	6149.682129
323.192322	345.635681
324.16864	137.911179
324.19455	731.963806
334.170929	55.52504
334.181183	224.923599
334.191437	73.363594
351.189575	146.935181
351.206818	26782.460938
351.230438	161.63855
353.205505	67.474472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223124
PEPMASS=492.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223124
SCANS=11641
54.034496	118.550774
81.044891	1010.321411
91.053757	53.567844
131.066299	40.265854
247.1259	47.628838
263.142487	25.278803
409.175903	59.807388
420.205963	23.606127
420.22345	1489.334961
462.229248	99.17762
462.235504	42.528294
492.244965	3161.68457
494.239166	26.680166
494.2547	41.120598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223125
PEPMASS=470.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223125
SCANS=11642
43.018139	314.986725
44.049587	118.795876
45.033863	417.871033
55.018013	508.662903
56.049522	846.863586
57.068951	76.640442
70.066856	221.86528
73.028549	1195.24231
80.048416	108.466103
81.044067	147.147079
82.064911	2170.782959
83.06176	55.644787
83.074722	107.471245
84.080734	531.608948
93.044434	89.227074
94.066505	95.078964
96.080025	274.159851
98.096725	88.091408
108.06778	57.83828
109.075775	413.235016
111.092369	119.996452
120.079735	168.064819
149.046616	102.066528
162.038757	228.522186
177.051315	98.459549
189.050339	74.218658
204.06163	145.98114
232.095627	133.876938
242.078293	60.329399
244.0923	87.281509
258.110077	358.970215
270.104797	65.989731
270.109619	323.185577
272.125977	71.294952
286.139801	92.136513
287.13736	258.673309
298.141083	185.506958
313.152679	674.123962
315.161133	17.400923
315.16748	1648.953247
316.166473	77.251389
339.17218	56.419895
341.146393	90.726212
341.183838	295.954559
357.177094	239.578949
369.176056	542.383728
369.218384	46.433537
370.20575	602.211304
370.223511	83.424889
381.204681	55.955421
381.215363	480.297729
396.225525	2181.484863
398.22641	46.899071
398.241486	18996.470703
398.769257	17.947571
399.265625	33.338226
410.240723	1053.845703
412.22345	69.88588
423.247681	104.230278
424.22052	2069.993652
424.256531	191.224823
434.24231	269.222534
440.251678	10378.894531
440.27359	32.411633
440.287445	24.589422
442.234344	32.072113
452.251556	16202.328125
452.269165	19.658798
452.276398	157.441956
453.283905	20.529175
453.290009	57.309147
470.197968	61.199799
470.262451	12761.895508
470.285339	157.792389
470.321106	26.65276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223126
PEPMASS=433.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223126
SCANS=11643
39.023552	101.228104
42.033562	159.972961
43.040955	105.518913
44.049801	3267.725342
44.057541	120.292969
66.03334	417.289673
72.044426	787.253906
81.044937	54.449734
93.044907	939.936157
101.038185	263.447571
108.057198	170.002151
109.039162	332.102295
115.054451	311.05191
129.033127	5044.810547
140.049652	73.642166
142.065338	353.268097
151.074097	83.351357
157.047653	52.738384
158.035812	476.993378
158.061417	114.516754
168.068878	132.590256
168.075928	337.535156
169.051971	500.7435
170.059143	543.407593
172.040115	94.57946
172.053009	141.975128
184.053055	108.161079
185.058838	189.125412
186.053497	116.292969
186.063507	137.263779
187.086868	87.516754
197.047714	147.305923
197.069351	379.020569
198.05336	465.667053
212.06723	74.512436
223.049377	103.033508
225.066086	710.492004
239.081497	98.57946
251.047287	259.298431
253.060654	2798.202881
271.071686	446.044769
281.057068	949.770691
296.102966	3355.999512
299.067505	184.460526
305.107056	109.391342
306.086487	321.843231
324.097961	39350.753906
324.984589	43.098377
325.660553	29.322163
332.113617	1940.61377
333.096619	245.93866
342.108826	5110.246582
342.134827	40.035671
343.099518	261.257172
346.129303	140.742706
360.108124	1893.582886
388.104919	261.523346
415.150482	863.519287
433.161743	102.55027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223127
PEPMASS=455.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223127
SCANS=11644
325.135895	54.544746
353.12851	73.224037
366.136261	109.757187
394.130035	36.248154
411.156616	92.575684
453.20343	598.761414
455.143036	192.011765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223128
PEPMASS=471.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223128
SCANS=11645
38.963634	456.0
40.160007	11.0
48.246262	11.0
84.300507	11.0
96.08213	132.0
102.429451	11.0
155.180679	11.0
238.316589	11.0
243.445251	11.0
274.322266	11.0
399.249268	87.0
436.377655	11.0
452.252991	144.0
490.00592	11.0
550.331177	11.0
566.168701	11.0
708.379456	11.0
810.44873	11.0
829.264282	11.0
1262.453003	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223129
PEPMASS=335.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lormetazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=FJIKWRGCXUCUIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223129
SCANS=11646
75.022552	169.43309
89.038528	690.854919
90.046188	160.559128
98.999245	188.495804
99.004471	65.890366
101.949554	187.737076
102.033478	272.815216
107.072372	263.652252
110.99942	902.030029
112.996864	82.141449
114.033424	56.627277
116.049377	114.79657
117.057083	852.995422
122.997841	31.152445
124.005264	39.21228
124.994781	26.463072
125.015602	1997.323975
127.018211	741.960693
129.012207	174.400894
130.03949	303.855133
132.068176	71.731636
135.992233	73.133179
138.010635	1379.760864
138.995743	172.286407
139.004913	307.633148
140.025482	47.184986
141.002289	38.176163
141.043808	89.898483
142.042542	81.840858
142.052719	193.202057
150.009186	259.084442
152.011826	60.221123
152.02594	430.042877
153.021866	61.794346
154.004456	36.167793
154.021011	114.286118
163.996506	134.445129
165.071564	183.270172
166.004959	136.825531
177.021347	2014.599731
177.030838	77.874466
177.057251	437.522003
179.016647	126.749886
179.963501	80.3265
180.021164	445.503845
180.02858	48.305256
186.021622	106.575226
191.075043	64.480972
192.08223	67.472755
199.031601	50.151421
207.090134	59.13139
213.031845	265.751251
214.042618	390.682617
219.093658	196.1987
226.043274	167.410904
227.048355	1236.973145
227.059769	115.50338
228.04184	169.403671
243.068573	1785.03418
244.065643	71.997841
250.017197	848.739136
250.029709	68.516655
252.016205	235.724289
253.055618	163.245758
255.044327	76.265717
262.018127	2020.462891
262.035461	64.068047
264.016235	403.584229
264.031281	50.044147
272.997314	155.437469
275.995209	77.04866
279.041473	69.143349
279.050598	78.207039
289.014435	98.837662
289.029419	26841.929688
289.048401	200.362686
289.063263	25.089186
290.012207	65.085869
290.619415	31.94924
291.011902	368.134735
291.040924	71.973404
291.092682	40.291748
292.273346	28.022331
293.001892	45.957756
305.0224	80.590248
317.027557	228.029495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223132
PEPMASS=449.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223132
SCANS=11649
392.153625	56.967854
392.161255	98.462875
406.165741	226.951202
421.170197	41.297115
449.185333	24.772972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223133
PEPMASS=427.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223133
SCANS=11650
41.03878	171.083649
43.028973	111.371063
53.038681	100.500526
55.028961	47.38858
55.054295	1172.259399
57.044739	116.444824
65.038742	160.568008
67.028801	67.500771
67.054344	2190.356934
67.061119	40.521709
69.008621	114.92173
70.039528	101.002853
77.038475	1123.898071
79.018753	118.69799
79.054527	303.080627
80.064087	143.138306
82.040016	60.617741
83.049271	1070.555542
85.050613	3120.689697
85.057091	114.994247
91.054306	1756.175659
93.047768	61.120514
93.070122	2681.130127
93.081734	72.287895
94.065285	110.261024
95.035217	270.591736
95.049423	103.368607
95.085678	1525.728638
95.094604	57.371284
97.05117	807.543335
103.056015	52.045841
106.038994	58.439339
106.066841	275.613525
108.080666	498.078003
109.051147	175.656296
109.064026	201.021881
109.075912	65.087883
111.03006	9506.856445
111.037422	85.234169
111.041962	161.369186
111.067039	66.270264
112.027344	102.800148
116.049698	77.77993
119.048401	321.116425
120.080429	105.795547
121.05114	113.469269
121.064034	993.601868
121.075706	62.034431
125.08252	415.815826
133.061234	60.40884
133.075882	216.610443
135.066574	3184.958984
136.046738	74.715118
136.088638	63.913242
137.058304	257.371643
137.082306	105.35556
147.069366	45.128704
148.045944	59.436611
148.075317	134.352158
148.087448	164.617416
149.044434	122.728607
149.082809	892.507202
150.10231	198.628799
159.055298	141.759094
160.086884	236.59523
162.066681	41.172279
162.0905	359.136292
163.061737	1693.647217
163.075272	78.15036
163.084717	95.120781
175.061111	568.965332
175.098175	125.111351
177.077484	181.478912
177.113571	2520.678955
177.123581	63.245537
178.066147	339.678986
180.080978	369.046692
185.082245	85.49131
187.061035	127.1782
187.098633	113.249596
189.07576	165.936417
190.064209	58.907745
191.074341	196.586319
192.080429	833.245056
193.091782	66.84082
195.091553	3648.573486
195.10228	43.79594
195.108154	54.202579
201.079376	51.12624
203.094604	602.276062
204.081696	225.290695
205.108414	20474.070312
205.116684	148.884216
205.125381	105.480324
206.099548	187.382523
207.091263	691.64209
208.099365	1684.959351
209.097427	128.517929
220.112747	748.322876
220.133057	78.229935
221.087463	63.963921
221.110138	47.480267
230.097076	58.394978
241.088654	71.21347
244.097809	70.091957
245.095673	374.558228
246.115692	88.268661
254.092911	61.122345
257.090851	44.742947
258.115173	197.042358
270.12207	72.588478
270.131134	127.31086
282.117432	54.419804
283.100067	66.211853
287.153168	674.963501
298.120972	98.769989
299.122253	47.110458
300.123138	83.357384
313.136505	43.457657
314.106079	157.363907
315.148499	838.413269
316.147339	49.695107
328.11911	1007.4198
329.177521	83.715332
338.104187	161.457977
340.118225	196.417831
341.114655	350.725403
341.133514	42.57552
353.114532	48.657566
354.134399	41.698414
355.119476	262.619568
355.130951	972.911743
356.138489	125.570656
357.150635	49.105949
368.147125	52.497196
381.180786	207.756607
382.167633	435.460083
399.192688	5347.428223
426.215912	44.232594
427.220642	79.210976
427.268677	47.931381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223134
PEPMASS=491.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L 369466 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)
INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223134
SCANS=11651
221.109131	49.207409
243.090012	118.135826
259.088043	36.162781
288.109314	82.190384
314.090393	48.530869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223135
PEPMASS=469.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L 369466 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)
INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223135
SCANS=11652
77.038643	229.168213
90.03466	98.172043
91.053642	219.480667
102.036362	52.53376
104.049652	208.996155
116.050552	92.751717
118.065186	430.467682
143.060532	674.036926
143.078156	44.502079
146.059921	3096.65625
146.072128	54.622734
176.046219	70.710609
179.063019	40.872433
194.094803	50.478416
204.041153	36.30619
205.07724	70.164757
206.08107	35.757771
207.092178	35.15271
219.094986	55.108547
220.600006	22.856237
221.007889	28.032372
221.03154	10.53097
221.077927	21.723974
221.093216	61.528091
221.107071	49294.996094
221.124496	284.440369
221.355835	23.556202
221.830429	13.143171
221.921997	15.117216
221.974808	11.08826
222.085678	48.504692
222.093216	27.103159
222.225937	24.211227
222.513687	25.939007
222.689713	34.169662
223.105667	84.359573
223.123566	36.921253
223.769714	15.571078
223.786514	22.363209
237.101898	822.033081
248.117325	1113.757812
249.00177	16.468201
249.08786	92.854759
249.102051	18153.710938
249.114151	29.370113
249.132614	20.16061
250.075684	24.650072
250.476929	16.760672
266.120148	38.59486
266.130188	587.995117
267.127167	69.401184
292.107208	123.742699
451.148163	36.000347
451.15506	30.662813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223136
PEPMASS=398.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radiprodil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
INCHIAUX=GKGRZLGAQZPEHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223136
SCANS=11653
81.07016	55.26218
109.04435	2196.771973
115.053185	68.041237
123.059464	48.796879
135.061401	119.191994
220.114487	168.397522
399.302612	31.048174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223137
PEPMASS=540.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MGCD-265 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1
INCHI=InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
INCHIAUX=UFICVEHDQUKCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223137
SCANS=11654
215.051895	135.062988
363.068207	90.61924
383.042847	1021.075073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223138
PEPMASS=518.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MGCD-265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1
INCHI=InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
INCHIAUX=UFICVEHDQUKCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223138
SCANS=11655
55.040634	70.115791
147.014297	164.083466
174.025085	148.580383
188.039398	159.972488
214.038773	57.395073
214.04628	71.06321
215.051697	2583.099854
231.049454	90.208412
297.072052	61.109493
341.086578	2030.580811
366.082153	621.08075
382.787476	59.823547
383.007477	77.574722
383.020325	18.111109
383.043335	57620.4375
383.06665	586.729736
383.256073	11.801118
383.625641	56.634907
383.850159	19.055511
384.511047	10.908519
384.802399	34.017067
384.818024	51.440823
384.944611	25.568764
384.979309	27.501524
385.066193	69.467659
385.25824	30.129448
385.611267	12.5604
385.730042	18.584042
385.962952	11.534409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223139
PEPMASS=514.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197505-93-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2
INCHI=InChI=1S/C27H20FN5O5/c28-18-7-4-15(5-8-18)13-36-14-19-11-17-10-16(6-9-23(17)37-19)27(35)29-21-3-1-2-20-22(34)12-24(38-25(20)21)26-30-32-33-31-26/h1-10,12,19H,11,13-14H2,(H,29,35)(H,30,31,32,33)
INCHIAUX=LJJHEYJRUPPUTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223139
SCANS=11656
43.018188	26.906149
77.039215	75.042839
83.029198	249.766068
91.054153	407.117432
91.063194	55.199223
93.069542	54.832603
103.053932	179.918762
105.033066	18.231133
107.048767	34.868374
108.987076	28.552715
109.044685	16466.154297
109.05558	178.597351
109.693092	12.397147
109.774452	30.291582
109.861511	27.706518
110.006927	15.131867
116.049736	34.705353
119.049286	984.758667
121.028687	84.302086
121.0354	31.503881
128.048615	72.545692
130.029144	43.735268
130.065628	121.494926
133.028076	565.261292
145.028259	82.921532
146.05867	45.247505
147.044205	5173.629883
147.054459	75.149376
147.062088	45.167408
158.058838	127.75177
159.046326	98.104095
162.022659	45.271126
175.038666	1531.443604
175.046127	37.56284
176.053558	53.943817
177.054703	1260.859741
200.033325	61.872597
213.033524	33.603012
228.038132	28.536755
255.080063	28.954519
256.045197	37.665897
262.085724	37.66584
265.066254	13.851316
277.084351	13.876036
278.081757	45.809437
279.083649	21.485142
285.092499	1843.118774
288.063293	39.367001
290.063049	16.802725
290.078156	32.333717
292.09729	93.669807
294.076263	16.783491
301.069275	48.049805
302.082947	33.002697
304.103119	35.550152
305.105103	28.560032
306.079102	26.467791
307.076599	33.320839
318.074402	97.686584
320.090515	216.704407
320.097748	86.851921
349.09552	33.405521
388.141937	10.016039
414.110779	27.705063
415.134155	46.880798
416.139465	15.088136
430.141327	123.904716
430.147736	201.448654
430.157104	34.898582
431.142334	16.390968
440.134705	58.374874
441.138062	20.684523
457.129974	25.022375
458.138855	218.921478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223140
PEPMASS=431.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-34517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C
INCHI=InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3
INCHIAUX=DFELGYQKEOCHOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223140
SCANS=11657
41.039066	260.445557
43.018158	918.650391
53.038445	262.885406
55.017994	801.126831
57.034031	288.380524
65.038544	303.986084
67.054504	1127.779785
69.033806	489.260834
69.069901	238.794556
77.03862	1900.358154
79.054451	2952.425781
81.069969	1458.236694
83.049232	1105.807007
91.05439	5620.666016
93.033142	267.829041
93.070099	2277.302734
95.049126	836.37561
95.085556	536.637268
97.064606	931.825073
103.054176	1515.170166
104.061462	282.93338
105.033012	627.140381
105.069786	4257.420898
107.048828	3103.21875
107.085258	1429.047607
109.064674	4761.314941
111.081001	273.941193
115.054291	4819.93457
117.069847	4298.046875
119.048897	1039.071411
119.085594	2898.264648
121.02845	425.804535
121.065056	935.337524
121.101349	426.171478
123.080536	849.705566
125.09597	672.523254
127.055145	321.661743
128.06192	1160.328857
129.069748	3153.084229
131.049881	2210.428223
131.085052	3392.987305
133.064453	4127.808594
133.100861	864.044678
135.043777	17526.845703
135.058929	262.788208
135.08049	9108.401367
141.069702	1699.193359
143.049652	1320.329468
143.085434	1787.226685
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145.101379	1288.945557
147.044266	484.761597
149.023422	928.782898
149.059204	1213.026367
149.096176	1356.623535
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165.06955	622.791809
166.077209	793.951294
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169.064102	304.612976
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172.051666	215.763748
173.059692	6624.795898
173.09581	2046.570923
174.103943	3412.202637
175.074066	634.654907
178.077103	329.538269
179.085052	934.801575
181.065918	486.728912
181.099365	496.723541
183.080872	323.521851
183.117126	596.331909
185.059128	600.748535
185.096375	491.325165
187.075546	641.86261
187.111542	629.003906
191.084442	417.019348
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193.100418	542.044678
195.079346	934.875977
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199.076752	614.180237
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205.101501	259.3302
207.081009	439.925873
207.118698	324.611145
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209.13327	356.954559
210.068008	122.795021
211.111237	683.006409
213.090271	252.30806
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215.105728	733.991089
217.101105	93.262367
221.095993	327.783875
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222.065842	109.501678
223.112686	684.709473
224.082184	346.236908
225.090393	489.797302
225.128433	568.342285
227.143524	124.800491
233.095703	95.924744
235.077026	120.866722
235.111832	826.635193
237.091187	1128.443359
237.127701	259.661163
239.106445	886.905273
241.123077	272.605316
242.132187	98.824364
243.102737	275.997894
249.088974	170.948288
249.129272	130.675507
251.106613	762.694763
251.142776	405.103455
257.117188	221.12645
257.156372	184.995667
263.107422	361.452789
265.124084	355.180084
265.160217	268.945251
267.138947	204.663666
269.117676	236.362381
269.154053	1794.077393
275.105804	315.551941
281.117493	1046.067749
281.151825	150.492294
289.121399	525.334717
291.137512	504.429016
303.137238	229.194458
307.135223	250.791168
315.135498	446.983215
319.133331	158.40593
319.16629	228.192307
329.150696	176.668777
333.149597	708.447937
340.144226	122.392944
349.179291	422.503693
373.176056	239.492645
413.20929	226.881073
431.223206	1567.234619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223141
PEPMASS=517.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145084-28-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1
INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223141
SCANS=11658
51.023384	231.589783
55.01791	4540.526855
65.038841	503.063782
77.03862	3127.904053
79.054199	7843.383789
79.064011	82.815605
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220.086975	201.192932
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220.112274	91.427696
223.086517	5403.255371
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236.106033	285.244049
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246.101715	520.220581
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247.113052	185.035858
248.11615	76.619667
250.097183	278.821045
264.102142	2024.271729
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309.139374	867.661865
311.155914	1946.03479
321.110687	229.142853
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321.13858	192.289108
322.122864	4129.337402
322.145477	123.575439
323.152863	240.251495
336.151001	212.413223
337.133087	1168.697266
338.164856	1802.155029
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338.966949	76.152786
339.012939	99.049667
339.088562	146.718231
339.106567	122.80809
339.120392	218.153091
339.149231	176529.109375
339.171234	12817.166992
339.321075	98.091118
339.694702	469.576263
348.153534	94.47805
350.150146	69.325256
355.144958	2897.115234
366.16156	3582.995605
367.14386	35177.457031
384.16983	995.456421
410.151489	451.699982
411.15155	155.359375
481.20401	201.721283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223142
PEPMASS=501.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223142
SCANS=11659
24.630636	97.0
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1207.919922	113.0
1213.756836	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223143
PEPMASS=376.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipamperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223143
SCANS=11660
44.023167	978.587891
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55.061195	5427.551758
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138.128036	3414.443604
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166.12944	23.596115
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194.096909	3988.527344
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220.112228	1137.436523
262.123596	3062.832031
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288.174011	79.365044
291.150421	11454.02832
291.167877	97.436798
331.217712	2350.189941
376.238342	1220.333008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223145
PEPMASS=352.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADINAZOLAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
INCHIAUX=GJSLOMWRLALDCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223145
SCANS=11662
42.044384	534.184387
56.059536	37.298042
58.071079	31688.601562
58.080677	345.983704
58.292461	17.467281
58.664501	38.831287
128.04921	190.591583
208.086243	60.892097
264.072662	100.403656
266.089172	844.984253
292.106018	1700.629028
295.076508	193.325348
335.150238	185.653458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223146
PEPMASS=437.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TEMANOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1
INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223146
SCANS=11663
41.050186	384.475159
42.04427	2986.662842
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100.076408	1616.779907
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107.049843	1515.128174
109.065857	204.553574
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114.091705	58375.585938
114.104767	419.122131
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121.028046	271.084595
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162.058731	93.048439
172.067596	68.242302
188.081573	227.58194
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304.106934	82.678017
322.121246	66.880791
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324.137299	453.506042
336.135498	395.607666
350.149963	2896.388184
437.218079	9235.402344
438.791046	22.076965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223147
PEPMASS=453.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=911417-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1
INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223147
SCANS=11664
43.064919	80.62693
58.07082	173.920395
65.0438	79.393692
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352.11792	317.211853
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455.25592	12.457287
455.331787	13.878527
455.374054	13.370817
455.875763	26.946131
456.436279	10.693139
457.571991	30.770735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223148
PEPMASS=568.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145455-35-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O
INCHI=InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38)
INCHIAUX=AYBCFPXLXOLPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223148
SCANS=11665
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195.087692	81.0
199.085159	96.0
206.086365	108.0
207.090698	1844.579834
207.724258	40.0
217.131989	118.0
226.112305	77.0
235.098007	129.0
235.102829	90.0
247.123428	66.0
248.12439	134.0
249.100098	119.0
266.138916	96.0
354.172699	70.0
363.921906	72.0
366.178528	73.0
369.156921	46.0
380.189117	60.0
383.195221	85.523529
411.187622	74.0
412.207367	93.0
425.195007	177.0
435.195435	108.341461
435.199463	96.0
437.175537	53.0
442.99411	47.0
443.519867	25.0
453.206604	105.593025
465.232666	88.0
484.244751	78.0
498.283783	91.0
568.298767	191.0
568.331482	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223149
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223149
SCANS=11666
42.04385	109.221657
44.060646	182.722839
55.061039	168.122055
56.05579	396.372864
58.071754	126.447784
69.062103	44.82888
70.069443	390.372864
77.040985	49.892014
82.067863	156.207809
84.082771	48.519657
91.056198	1009.574341
98.097511	212.078598
103.056664	86.938019
105.071991	125.0951
110.096756	351.972839
112.112343	395.18396
115.055351	356.905365
117.069962	251.512802
122.095703	48.525707
130.06517	210.092819
132.082993	104.252426
134.09668	112.20713
143.072723	137.093964
144.081055	460.556213
146.097855	175.549515
155.076416	59.400761
156.08017	116.697906
167.072174	103.649055
178.078583	78.724503
179.086395	72.549149
180.080643	143.539719
180.088806	68.916183
181.088882	225.853668
181.096695	82.93837
190.065018	66.332024
191.07402	98.38327
192.080704	217.706314
192.093628	100.308701
193.087082	313.783203
194.08519	51.721527
196.113495	63.93623
204.082413	153.85202
205.089111	418.399445
206.097504	573.694336
207.1129	59.974533
207.11879	125.77739
208.112717	809.916443
208.1194	59.372669
208.130768	74.236572
212.14122	60.781521
218.094696	73.04583
218.114502	69.933914
219.104889	431.551605
220.103271	56.853653
220.113358	480.274261
220.136276	45.579185
222.127991	1092.524536
224.069565	131.079102
230.117661	100.795067
232.111481	154.187256
233.107697	85.49485
234.128662	866.930176
235.12323	100.51313
236.143631	1466.827637
236.16153	108.548874
237.077713	171.772476
240.10022	110.03801
240.130325	59.768536
246.12442	97.360466
248.131714	117.982132
248.143829	541.557251
249.13089	62.98505
249.138504	282.04422
249.15657	77.152122
250.081772	74.656548
250.089142	115.158638
250.125107	103.879616
250.153824	80.839951
250.159775	816.189819
251.094131	431.354492
252.105469	81.045288
253.097565	49.210011
253.109421	986.682251
253.120911	44.757938
260.143646	71.22998
261.149689	87.763969
262.123169	258.198822
262.157715	57.79388
264.104187	368.336914
264.159973	100.1838
266.118225	4872.133789
266.134979	80.906891
266.154999	78.41082
268.132385	109.077415
275.11911	79.387817
276.101898	78.400055
276.126617	247.955215
277.110107	133.618958
277.171051	1095.829346
278.111115	62.04018
278.117859	271.405304
279.125275	772.599182
279.185516	1953.445679
280.133026	7645.109863
280.1492	142.295334
282.128693	54.155586
288.138763	56.801758
292.131134	252.216187
293.129578	106.099152
293.13974	516.002258
294.136292	65.80851
294.148895	6828.708984
294.161407	100.013428
295.144562	298.277771
296.165192	409.693237
305.141907	313.287415
305.159027	251.840088
306.148621	1099.408691
306.167816	64.685898
307.139435	53.273785
307.179077	78.168922
308.153412	78.876892
308.164734	6261.328613
308.181915	96.562485
308.188873	86.401955
320.166718	242.617645
321.161255	997.658386
321.173187	100.761101
322.168335	2368.238525
322.180664	4021.604492
323.175873	4890.42041
323.193848	97.487175
324.199219	301.55542
334.179382	358.564362
351.164246	50.82864
351.190735	58.083382
351.206696	19448.353516
351.230103	50.504158
352.192169	55.472248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223150
PEPMASS=368.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=812647-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(=Cc2ccccn2)sc(=C2Sc3ccccc3N2C)c1=O
INCHI=InChI=1S/C19H17N3OS2/c1-3-22-16(12-13-8-6-7-11-20-13)25-17(18(22)23)19-21(2)14-9-4-5-10-15(14)24-19/h4-12H,3H2,1-2H3
INCHIAUX=UYFLAORTCSDPFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223150
SCANS=11667
43.028389	15.735297
65.043976	15.695853
92.051125	199.748138
92.056656	15.459848
109.010353	11.886992
110.060493	28.333509
118.052925	12.757359
119.060806	1034.266357
119.071426	15.770452
120.057198	26.085306
124.021019	240.568039
136.020538	86.700157
136.025024	11.324429
147.091644	215.009186
148.02005	27.204403
149.027634	41.95565
150.037018	83.973473
160.02182	29.807514
162.037659	38.289314
179.063049	148.734131
179.067474	37.239407
190.029907	26.290644
193.001404	12.648002
194.00882	100.697212
222.003922	344.8526
222.026764	11.578527
340.054749	10.796555
368.086365	68.469002
368.092743	15.789676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223151
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AJG-049 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1
INCHI=InChI=1S/C27H30N2O2/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,7,9-15,23H,6,8,16-20H2,1H3
INCHIAUX=REUFESBNLHXVHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223151
SCANS=11668
33.619972	11.568281
44.059238	62.067844
51.030518	67.087776
55.060791	64.760612
56.056511	70.248817
58.071037	86.504936
65.043655	106.373245
68.054047	52.568462
69.061783	36.245106
69.073769	83.927986
70.069313	314.74173
77.041832	1249.346069
79.057159	3413.083008
79.065491	54.315952
84.083321	1039.087036
91.056412	648.742798
93.072006	84.513412
94.044266	50.32877
95.049057	54.589325
95.053658	59.005863
96.082497	417.003357
99.225998	24.639717
103.055183	2827.825195
103.064537	72.196548
105.036629	57.170288
105.047348	77.264389
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105.081551	180.46106
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107.050346	207.687958
107.086914	251.726608
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115.055046	47.957859
117.07045	238.130096
119.048836	104.388741
119.085205	113.333649
120.057228	3334.864746
121.058327	68.352409
134.074036	49.651173
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135.049728	24.957336
135.058838	96.572205
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135.080566	82693.851562
135.094177	998.561707
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135.936111	16.589281
135.947372	13.925229
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135.980759	30.302298
135.990295	16.68712
136.014603	24.112585
136.024612	27.420567
136.068863	27.27681
136.092484	35.787067
136.135208	15.696676
136.142914	23.258837
136.269119	22.572529
136.286362	18.171404
136.365219	12.82231
136.516571	13.707669
136.583908	16.346966
136.690628	20.964167
136.923325	18.52173
146.072754	28.034306
147.081223	87.730713
149.096252	441.9151
159.079453	38.551243
162.08989	46.559013
164.103836	40.594757
167.073456	24.702978
168.081451	48.635319
171.101212	46.856663
176.105484	28.226089
177.109558	57.805061
186.125183	26.982309
190.13327	30.443304
198.093582	40.803463
203.127045	95.45179
204.136734	204.726532
218.096695	26.036333
218.115494	29.514887
218.143143	44.064442
218.153946	29852.251953
218.172546	70.519066
219.233826	30.902431
219.289108	13.685504
219.604797	17.658302
219.741608	20.295527
220.612259	17.719696
236.106461	37.01136
415.240875	50.912788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223152
PEPMASS=398.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radiprodil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
INCHIAUX=GKGRZLGAQZPEHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223152
SCANS=11669
109.045502	3056.555664
109.061119	52.022068
135.060516	279.258087
220.115265	136.077728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223153
PEPMASS=518.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MGCD-265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1
INCHI=InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
INCHIAUX=UFICVEHDQUKCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223153
SCANS=11670
136.020233	63.032463
147.012894	241.85025
155.062088	56.59779
160.019791	17.733793
161.030212	66.054863
171.077499	24.079376
174.025452	273.215759
175.033203	36.851955
187.030777	41.560711
188.039734	155.650787
214.04425	181.782455
215.05101	2400.871826
215.072647	18.118246
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366.084015	829.546204
382.260437	20.061008
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382.925659	10.298539
382.942505	75.628296
383.001099	47.468414
383.019806	50.497147
383.043152	55983.339844
383.067566	719.121948
383.160492	31.446947
383.611328	45.763836
383.989807	33.792068
384.102264	26.442003
384.263763	12.204301
384.302917	54.818417
384.366791	19.880739
384.521576	30.987368
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384.667175	19.453558
385.223053	32.192024
385.341278	46.622757
385.398987	16.550611
386.100891	12.271486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223154
PEPMASS=319.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4'-Chlorodiazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
INCHIAUX=PUMYFTJOWAJIKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223154
SCANS=11671
42.04369	291.162689
58.03495	1093.771362
65.04335	69.302605
75.026855	125.110123
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123.000092	287.05899
125.01519	6728.494629
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126.010498	39.317543
126.025551	339.973145
127.011848	304.205322
129.011093	323.623901
131.061905	157.969315
134.062302	54.857319
138.010635	1076.31311
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139.005981	190.680695
141.037125	106.329323
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144.055115	78.255707
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150.009445	1358.637085
152.024536	440.066071
152.061447	61.901657
153.033768	101.240173
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154.054077	189.123871
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165.020813	158.978653
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167.013138	604.20575
171.051407	37.952259
172.06221	828.939514
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181.030518	111.485107
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206.084244	358.933502
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214.04187	205.203781
220.098709	344.887482
227.049118	5372.79834
229.042511	280.977966
238.040298	100.71888
239.043747	196.303513
239.053284	129.550507
241.05307	130.006516
250.018173	429.744171
251.000641	93.242256
255.04541	134.403183
255.068802	638.788025
256.075928	6397.900879
256.095947	49.604183
259.999207	75.114273
260.005127	77.920853
261.011597	296.914124
262.017883	4349.764648
264.014679	463.239319
264.032837	381.867432
274.019989	143.927094
275.014587	1005.799683
289.026062	626.226135
290.016602	96.974419
291.0448	6571.000977
291.060211	59.147842
293.034393	55.761803
319.026917	159.782104
319.039581	19045.960938
319.063873	95.286964
320.056641	123.4618
321.011139	13.403873
321.132141	16.007874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223155
PEPMASS=472.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=puromycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
INCHIAUX=RXWNCPJZOCPEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223155
SCANS=11672
44.059238	119.399551
46.037861	664.638977
56.056179	347.963776
68.053505	93.572121
69.037704	1699.734375
70.032761	368.008789
71.017578	53.957787
72.048004	511.864899
84.047127	864.534851
86.061798	230.495712
88.040489	160.797302
91.055878	436.713745
96.046265	381.70755
97.028915	979.756897
97.036591	89.734634
100.040947	363.160492
102.056564	171.127533
105.071426	370.94101
108.05899	150.072464
114.055916	219.158569
118.065536	2622.142822
119.073212	348.971771
121.065147	2018.85083
123.080299	615.057739
124.039185	436.455994
132.064423	227.683899
135.068634	512.326294
135.080826	239.349319
142.048859	300.088867
150.091171	19370.333984
150.122742	12.501315
160.059952	2921.307617
160.06929	113.831291
164.093002	9299.765625
164.117065	51.120663
165.088577	104.295311
232.097122	251.66275
244.094788	113.120926
246.112183	31.175014
292.115967	1168.419556
305.134125	114.242966
309.144989	5344.477051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223157
PEPMASS=439.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1
INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)
INCHIAUX=BTTNOGHPGJANSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223157
SCANS=11674
56.056026	1501.086548
84.047157	317.244354
91.05497	371.377808
115.053642	109.138733
198.08429	75.434685
200.086441	2919.152832
200.098236	77.844543
201.075989	55.01376
201.099228	54.54039
212.086243	577.363098
214.108795	79.619286
217.087494	161.147003
218.09935	190.779755
226.102066	219.216476
237.09404	98.19709
238.102661	9776.97168
242.101196	105.785507
255.127502	87.230598
256.115051	187.165161
297.139862	20712.162109
297.159729	136.018753
299.152283	40.430321
341.129303	7717.719727
341.148254	124.829872
341.163269	33.574131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223160
PEPMASS=368.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SS-750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3
INCHIAUX=IXUDUJWKLANEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223160
SCANS=11677
42.032364	58.479378
43.039253	84.771805
55.035954	90.266815
56.043484	259.269714
59.001381	97.278343
63.029583	49.834377
67.004227	52.957977
68.043747	32.01582
69.049934	115.720718
70.012039	25.856707
70.032845	30.704205
70.043877	16181.732422
70.054153	172.968018
70.638145	22.481009
71.041916	199.921753
77.008629	935.348877
79.004181	55.759186
82.042442	11237.546875
82.055382	153.759445
83.039925	112.51178
83.050247	14391.345703
83.060722	177.491623
83.071503	19.286667
83.1604	16.814638
91.000336	36.678055
92.017616	189.03923
95.018539	431.179474
97.012718	103.104324
113.0196	95.755066
114.048759	58.975315
115.037018	78.417831
119.029495	393.950928
127.035812	3028.719238
127.047173	20.593084
134.051407	44.830296
136.973801	15.97643
137.022354	39.076187
139.034637	1504.714478
141.014481	225.643127
142.049133	82.458511
147.034134	84.015213
154.046387	103.479897
155.030807	132.377625
157.025772	1882.383179
161.039093	37.272858
163.016541	306.249176
165.01413	764.616699
169.025589	1542.743164
183.026154	139.825256
185.020889	2080.752686
185.028244	202.88707
187.017258	65.907684
189.032059	4103.34668
189.043961	126.273735
199.024521	180.918304
205.027023	2056.80957
206.054245	142.529297
211.04776	76.569511
224.062317	1038.141235
230.046555	65.555878
254.054428	164.942841
255.063828	76.627075
256.048553	279.528168
257.058868	823.578186
258.052063	91.644455
258.065002	5586.145508
258.076813	91.868279
258.098053	24.444815
274.060883	1030.885376
275.071838	134.276016
340.037354	25.707298
368.068329	3224.663086
370.065521	120.01487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223161
PEPMASS=470.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223161
SCANS=11678
43.029003	216.0
45.042641	318.80658
55.023514	46.0
55.036327	155.0
56.056293	287.0
67.059692	102.0
73.032951	214.0
82.067833	633.0
84.083199	144.0
92.052109	191.0
96.079796	100.0
108.021133	99.0
110.138687	66.0
177.047668	22.0
204.06662	81.0
244.090988	93.0
245.110382	67.0
250.177078	72.0
258.108917	154.0
282.166748	44.0
298.139557	95.0
312.133362	77.0
313.154724	109.0
314.126068	111.0
315.190308	95.0
316.166992	96.0
341.182312	177.0
353.183197	82.0
357.179138	91.0
370.2229	73.0
396.227142	533.0
396.295929	65.0
398.241302	3216.761963
399.238495	248.0
400.958801	43.0
410.245453	57.0
423.243134	173.0
424.221649	332.753235
435.236908	23.0
440.106384	117.0
440.249756	1852.087402
441.181152	119.0
441.365936	23.0
443.14621	46.0
452.252258	1988.0
470.246674	84.287399
470.266022	1121.912231
745.614258	60.0
771.037354	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223162
PEPMASS=492.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223162
SCANS=11679
409.176331	32.916958
420.22226	1204.345825
420.227417	132.287766
421.221283	37.078949
462.234894	178.529846
492.244354	3096.89624
492.263123	22.828503
492.278259	52.438457
493.224518	20.292841
493.250732	261.301727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223163
PEPMASS=490.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-214662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2
INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)
INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223163
SCANS=11680
36.620354	123.0
37.19537	99.0
39.539337	139.0
42.251472	112.0
47.571735	101.0
53.331627	93.0
54.020672	62.0
54.028748	60.0
54.040539	1555.0
54.632874	92.0
55.152874	159.0
57.829247	91.0
62.003628	104.0
62.527744	114.0
63.039112	112.0
72.189941	61.0
74.507141	124.0
77.040054	136.0
78.651428	96.0
79.935135	115.0
80.932281	64.0
80.942177	79.0
81.02697	40.0
81.032967	93.0
81.047287	44264.816406
81.058357	520.0
81.687042	53.0
82.044228	316.776215
82.204506	61.0
82.261467	45.0
82.289955	63.0
82.62793	40.0
82.998062	91.0
83.063889	96.0
84.019852	45.0
91.055595	1592.0
92.06485	102.0
105.070808	245.0
111.005699	64.0
116.047653	159.0
117.069984	702.0
120.080246	545.0
130.065033	1200.0
131.058838	69.0
132.080612	296.0
142.051956	94.0
143.060211	611.428589
145.075195	279.0
146.956451	358.724609
147.065292	171.0
149.07196	49.0
155.060135	143.0
157.065323	131.0
170.075043	89.0
171.07811	72.0
171.091888	113.0
172.057343	74.0
172.084991	360.0
175.981384	106.0
183.1026	136.0
184.090042	90.0
197.10672	49.0
211.031509	164.0
211.097076	108.0
213.113266	180.0
214.119995	111.0
222.089493	91.0
223.095428	167.0
224.102264	47.0
226.050903	91.0
226.99408	62.0
232.100571	70.0
235.095062	192.0
235.127319	285.0
237.048599	93.0
245.112839	70.0
247.117142	251.335205
247.123245	536.664795
252.125076	355.0
262.132965	251.0
262.144135	80.0
263.138794	1833.610596
264.149231	114.0
264.167114	62.0
267.701599	40.0
280.049591	63.0
291.060669	98.0
292.044037	437.0
294.03714	98.0
297.069336	75.0
306.033936	71.0
309.066467	100.0
325.145721	193.0
326.093719	255.0
326.155853	91.0
327.160706	101.0
329.112427	136.0
342.157776	68.0
342.172302	103.0
343.181152	53.0
343.18988	92.0
392.08316	104.0
410.09903	611.0
411.404205	44.0
490.138062	151.0
912.86908	102.0
1130.114502	128.0
1186.868164	118.0
1209.287231	136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223164
PEPMASS=433.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223164
SCANS=11681
42.044579	48.412624
44.05909	1111.336548
44.065315	76.725098
66.038895	376.615173
72.048691	226.257523
81.047935	92.22065
93.047134	210.074081
101.038559	121.238358
111.057327	141.299377
115.054955	296.808014
120.05468	67.222107
125.058472	93.768845
127.054024	94.053177
129.033417	2187.332275
142.064255	182.300873
143.04628	75.131538
151.073502	98.67878
153.045776	58.317375
158.03627	131.690063
158.054794	109.464462
168.079239	217.349731
169.051697	140.141998
172.048203	62.651939
185.051132	52.010307
185.061478	196.929016
197.04718	36.098545
197.068985	132.555084
198.057785	186.680817
200.068527	82.818565
210.054581	50.37402
224.053513	78.893791
225.065643	664.584839
252.047592	54.412182
253.047913	54.856483
253.060776	1634.872192
271.07251	291.736511
281.056	580.082764
296.093781	127.563614
296.103821	1393.015259
296.116516	42.625164
299.069336	70.30793
305.096008	61.011272
305.104279	115.400078
324.097626	19518.210938
324.119507	138.355972
325.088379	115.222107
326.585358	22.558073
332.104187	20.351274
332.113098	1006.562439
332.128754	76.11451
333.099152	60.879623
333.122498	160.983887
342.10907	3103.408691
343.103699	186.567276
360.108459	1120.945923
387.155396	190.989197
388.100983	34.894768
415.152374	607.474609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223165
PEPMASS=455.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223165
SCANS=11682
325.129852	20.261684
353.126221	67.338516
366.138824	81.801247
411.158875	52.427425
453.202148	388.058807
454.214203	57.315681
455.140686	41.314014
455.147156	95.213554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223167
PEPMASS=335.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lormetazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=FJIKWRGCXUCUIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223167
SCANS=11684
58.034389	104.494125
65.044174	98.839073
75.02639	91.950691
89.040939	526.115906
91.055023	27.615488
99.000481	233.877182
101.951027	260.892731
102.035172	190.783188
107.073769	217.989685
110.999458	569.128418
117.056679	563.26239
117.069	44.989315
125.014893	1308.128784
127.018127	367.209106
129.010391	120.414566
130.038727	211.643845
138.011368	917.545044
140.025909	63.363888
141.002426	99.739151
150.009735	374.711517
152.026505	233.74704
177.020996	982.415527
177.056625	139.356979
179.962891	173.220123
180.021774	340.316345
180.081741	31.209732
186.022614	24.463448
191.074081	59.34277
192.082504	304.364838
193.073196	42.503601
213.032394	155.658401
213.037094	173.588394
214.040665	369.213745
226.040939	155.371902
227.049408	893.849915
228.042862	217.720215
243.068542	747.021606
245.066864	87.318336
250.016769	651.510986
252.015793	97.009048
262.017639	1325.890625
264.034393	83.214172
272.998047	43.408394
279.043304	62.632477
279.051239	66.899994
289.016144	59.660206
289.02948	19206.164062
289.047455	79.891014
290.155701	11.547708
290.678741	42.566002
291.008392	151.802505
291.038208	236.232697
317.019745	57.632454
317.027039	147.474106
335.030182	81.624588
336.042572	74.81282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223168
PEPMASS=427.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223168
SCANS=11685
53.045834	116.282799
55.061241	297.574127
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67.059616	727.55835
69.013062	101.688286
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80.054893	73.033775
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85.053467	1482.50293
91.056152	651.30249
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93.050583	48.398472
93.060143	105.504311
93.072083	932.567871
95.08786	718.937866
96.0821	37.364056
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106.030838	61.336582
106.05407	45.520115
106.065529	61.555012
108.081276	175.294434
109.050529	141.589325
109.065033	69.370956
111.030731	3409.815186
111.039856	65.661011
111.068909	73.900307
112.029434	42.309238
119.049042	131.751816
121.053574	59.528111
121.066025	240.73465
125.08239	247.738968
133.075378	149.365677
135.066406	1365.682861
135.091721	37.499077
136.049164	86.475807
148.049728	51.849094
149.045593	87.167458
149.081787	508.8237
150.100159	116.587311
160.086182	48.738598
161.069778	70.955795
163.061508	852.149292
163.094696	81.374847
175.056335	89.616127
175.063049	253.953751
175.093643	104.682106
177.112747	982.694397
177.121597	85.986786
178.06572	250.150101
178.097534	53.798161
180.080673	143.903519
187.061859	38.414238
187.097916	136.580536
188.0672	50.068642
190.085617	116.87957
192.08226	381.732422
195.091476	1352.241577
196.100433	29.912106
203.090881	245.244186
205.073471	25.40745
205.108429	8486.131836
205.122513	41.465843
206.118103	41.258419
207.091934	268.353058
208.099655	555.190552
220.111481	293.89032
241.090347	67.251793
245.09433	110.558411
245.104553	86.536545
254.099655	86.088425
270.128052	157.344711
272.147552	45.063259
287.15329	320.728546
315.148376	294.403015
328.113861	46.084362
328.121094	313.034912
329.175262	151.906097
338.101044	141.280228
338.108978	93.590065
340.114929	91.568321
341.113678	116.200249
341.12323	51.833447
355.13208	462.219879
355.142456	89.734108
383.170776	52.006504
399.174713	36.125484
399.193298	2035.390503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223169
PEPMASS=449.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223169
SCANS=11686
392.156677	48.452564
392.160889	12.733026
406.165222	156.434586
421.176086	36.174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223170
PEPMASS=469.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L 369466 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)
INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223170
SCANS=11687
77.040428	220.210709
91.055977	200.550186
104.050323	278.351227
118.065987	536.099426
143.059967	871.162903
146.060226	3103.507568
221.085358	65.951561
221.094055	203.381363
221.107513	37850.035156
221.126678	284.22699
237.101532	687.129639
248.119812	659.428345
249.102356	12871.796875
266.129639	385.804443
292.107697	195.675186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223172
PEPMASS=514.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197505-93-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2
INCHI=InChI=1S/C27H20FN5O5/c28-18-7-4-15(5-8-18)13-36-14-19-11-17-10-16(6-9-23(17)37-19)27(35)29-21-3-1-2-20-22(34)12-24(38-25(20)21)26-30-32-33-31-26/h1-10,12,19H,11,13-14H2,(H,29,35)(H,30,31,32,33)
INCHIAUX=LJJHEYJRUPPUTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223172
SCANS=11689
45.042484	22.051497
77.041428	25.113586
83.031105	139.198242
91.056366	278.562073
103.055069	95.040482
105.068848	22.114113
109.022911	16.253071
109.045464	10119.509766
109.053986	53.097866
109.060204	50.38504
109.72126	13.309456
109.81176	12.010921
119.049866	562.179199
121.029289	41.773891
124.058273	15.225308
128.049774	52.89978
130.03006	33.167816
130.065903	66.325645
133.028931	513.152344
145.027908	10.70121
147.044083	3381.570801
147.059616	50.455601
149.060455	17.777348
158.058807	74.307625
159.043793	30.797503
172.040619	39.0051
175.03862	870.432434
177.054398	798.0625
178.054291	38.768501
200.033844	94.418625
228.041443	65.88295
256.046478	31.158705
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275.06842	21.440371
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285.081207	44.140167
285.092682	1111.688843
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290.080811	23.807526
292.093201	16.46014
292.100372	35.100899
293.061981	15.444773
293.071075	23.477829
293.093597	11.263175
293.10379	115.106323
294.080231	16.863943
303.087433	28.86425
304.098267	13.912972
305.069397	11.846546
306.075134	14.419058
306.087585	17.563932
308.071686	22.686832
318.077942	81.380806
320.091431	112.67598
320.097015	46.625942
321.092377	20.926744
332.102356	28.697874
349.093109	21.05477
349.100311	21.020996
414.11142	23.440308
415.133911	21.221109
416.136292	16.020306
430.13681	39.769512
430.145386	169.793655
431.150787	18.446211
431.156189	25.387434
440.126129	22.445518
440.1362	26.085238
441.133972	42.512913
458.138641	189.477509
459.13324	17.1234
468.136292	21.844456
469.137878	17.109898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223173
PEPMASS=517.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223173
SCANS=11690
26.723476	132.0
31.701027	92.0
41.050934	105.0
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55.060791	89.0
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61.24432	113.0
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92.034714	50.0
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100.114471	132.0
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105.06871	192.0
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110.072769	80.0
112.111366	998.0
118.062523	137.0
118.527107	112.0
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119.049294	36900.0
119.061813	662.952026
119.083565	117.675438
119.37632	52.0
120.086456	65.0
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204.140671	93.0
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224.139877	59.0
232.028793	107.0
237.053436	88.0
246.17131	185.0
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247.180389	4406.969238
247.20108	99.0
248.189972	129.974014
249.08522	71.0
264.093079	68.0
265.171265	87.0
266.154907	1081.019897
267.161865	130.0
271.062805	465.826599
289.062531	122.0
309.121674	53.0
325.094086	238.690475
325.110901	881.461731
327.098206	63.0
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327.120941	118.0
337.22702	247.0
342.131622	80.0
350.102539	68.0
352.124359	93.0
354.149048	107.0
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382.133148	90.0
383.116241	79.0
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409.177277	90.0
410.160248	641.288391
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412.157227	146.0
422.193665	75.0
458.165985	104.0
498.43103	54.0
499.231628	546.932434
500.20929	462.0
836.792419	55.0
1065.108276	94.0
1162.445801	104.0
1243.705933	74.0
1269.014526	147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223174
PEPMASS=429.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7810109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12
INCHI=InChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30)
INCHIAUX=MPEPVADGJPDEQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223174
SCANS=11691
53.046425	359.724823
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125.064758	552.734131
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172.051666	99.347595
175.071808	73.46711
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250.076813	92.461372
253.078201	45.998245
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265.096405	72.316322
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429.125458	59.892361
429.15976	198.625092
429.208588	125025.0625
429.233704	4602.527344
429.628754	79.731453
429.81189	112.310051
429.824005	229.198654
430.177246	116.443352
430.187286	75.213844
430.5625	58.969246
430.612854	39.493679
430.784821	47.026134
430.817474	50.489841
430.877502	69.29084
431.677917	39.290424
743.156311	47.527916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223175
PEPMASS=431.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-34517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C
INCHI=InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3
INCHIAUX=DFELGYQKEOCHOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223175
SCANS=11692
43.027702	338.72757
55.024673	637.990295
65.043678	365.967957
67.021851	260.950989
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83.051628	766.577942
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93.035934	357.139832
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103.055122	1069.071411
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107.049843	1520.653442
107.086021	845.329468
109.065285	2706.266846
115.054649	1581.699707
117.070107	2618.251221
119.049736	350.355896
119.085777	1338.196167
121.028389	164.459473
121.065002	404.542267
123.080406	541.868042
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127.053925	441.225861
129.070404	1917.366577
131.048965	992.258179
131.085739	2185.637207
133.064682	2149.743164
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135.044205	9933.393555
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143.048248	280.743866
143.085785	1438.254395
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148.08815	236.312607
149.022202	617.821716
149.059647	996.288452
149.095383	912.068665
152.060974	127.504677
153.070343	365.810486
155.085922	1168.098267
157.064392	1111.753174
157.101624	652.809692
159.044586	123.92466
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165.068436	343.393494
167.08519	237.797165
169.100082	387.43869
171.080582	402.254242
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173.059204	4012.016113
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183.080795	137.06218
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187.074234	443.062256
187.112061	272.758911
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192.095551	176.86058
193.065704	202.221786
195.080994	406.499176
195.117981	356.225861
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199.075027	494.788116
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207.080536	129.625214
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213.092819	405.664856
213.126053	381.304962
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221.095779	344.80603
223.111908	536.056458
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234.102371	124.465187
235.076096	173.178909
236.117401	146.821091
237.091583	743.942383
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239.108658	743.279907
241.122421	356.557739
243.11879	127.357811
247.112549	182.148773
249.090973	148.120544
249.126083	153.327682
251.107452	663.092957
251.139877	412.847076
255.140182	118.504677
257.160583	170.875656
263.107666	389.222595
265.12265	388.949249
265.158417	297.251923
267.139191	360.981689
269.115356	205.841873
269.154358	1654.45752
274.098724	167.359711
277.124664	306.377411
279.098206	203.146866
279.13855	310.210938
281.115753	813.361389
283.168793	166.96051
288.113739	173.074646
289.123535	320.516785
291.139404	268.591278
291.172089	142.34845
292.109375	60.911499
295.131012	220.480255
303.138794	122.625221
307.131683	440.784576
315.138428	397.255737
317.153809	223.118637
319.169281	177.734497
321.147339	105.226013
333.148682	175.003799
334.155701	258.687378
347.162689	199.591431
349.179352	457.052124
355.173553	184.994293
373.17981	372.082794
391.192352	104.819191
413.210663	556.752441
431.220978	958.657471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223176
PEPMASS=517.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145084-28-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1
INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223176
SCANS=11693
55.024632	2668.60376
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119.049431	48497.011719
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339.066833	75.871994
339.079346	125.101555
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339.150146	200893.375
339.171753	12505.541992
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355.144531	2982.792969
355.158081	75.257256
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366.160706	3437.704102
367.113678	101.577621
367.144104	37876.660156
384.171509	993.586426
385.175323	178.051636
392.139984	63.169662
410.147644	481.025787
410.166046	185.305344
411.150299	152.057419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223177
PEPMASS=539.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145084-28-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1
INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223177
SCANS=11694
340.151367	152.319
364.142639	163.591599
406.155151	138.030945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223178
PEPMASS=501.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223178
SCANS=11695
43.028446	336.700256
57.040367	349.728149
57.076599	178.437622
67.058197	1600.554565
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69.07354	379.850403
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105.070381	1135.160522
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107.050056	42438.414062
107.062042	265.862274
107.087852	77.14373
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108.118103	32.95311
108.398178	32.906223
109.064941	615.674866
113.059647	1022.46637
119.049217	1777.944458
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133.06369	1343.891968
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385.111206	155.943619
386.11676	475.825897
387.125916	1138.803345
501.196442	330.518829
503.195282	101.306168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223179
PEPMASS=376.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipamperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
INCHIAUX=AXKPFOAXAHJUAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223179
SCANS=11696
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143.487	74.0
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165.061279	104.0
165.071152	48269.0
165.081451	72.0
165.087509	102.0
165.093567	66.0
166.539627	77.0
168.293396	51.0
175.054596	237.0
176.054962	183.0
194.098038	2830.0
194.756409	50.0
197.324875	52.0
206.097427	114.0
207.097488	112.0
207.104263	75.0
208.114594	268.0
209.116241	107.0
220.111191	600.0
246.129089	298.0
262.123291	2529.481689
263.131378	72.0
291.095276	114.0
291.127411	54.0
291.150604	9217.0
292.144714	146.018814
331.207611	294.498474
331.215851	1628.501465
376.23761	1211.192261
376.258514	112.0
957.821899	114.0
1134.50354	71.0
1164.857666	92.0
1211.189331	131.0
1214.164673	106.0
1239.303711	148.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223180
PEPMASS=439.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=s49076 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(CN3C(=O)CSC3=O)cc2)C1=Cc1cc(CN2CCOCC2)c[nH]1
INCHI=InChI=1S/C22H22N4O4S/c27-20-13-31-22(29)26(20)12-14-1-2-19-17(8-14)18(21(28)24-19)9-16-7-15(10-23-16)11-25-3-5-30-6-4-25/h1-2,7-10,23H,3-6,11-13H2,(H,24,28)
INCHIAUX=AREYWCZYVPSHGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223180
SCANS=11697
53.928867	11.0
106.97094	124.0
119.032677	139.0
153.347305	11.0
226.100204	90.0
238.099991	190.0
289.107666	53.0
297.13681	84.0
354.072479	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223181
PEPMASS=352.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADINAZOLAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
INCHIAUX=GJSLOMWRLALDCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223181
SCANS=11698
44.049488	273.152954
58.064812	1906.753052
70.064964	144.263901
77.038406	101.120522
128.04924	532.618347
181.078003	118.537392
264.078278	123.98053
266.09024	2915.771484
292.096436	478.375977
292.105957	5145.961426
292.117126	58.182323
293.320953	48.482079
309.133942	250.804703
335.146118	451.266876
352.176025	76.084671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223182
PEPMASS=568.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145455-35-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)CNC(C)(C)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)C1=O
INCHI=InChI=1S/C32H37N7O3/c1-21(40)19-33-32(2,3)18-29(41)34-27-17-16-24-8-4-7-11-28(24)39(31(27)42)20-22-12-14-23(15-13-22)25-9-5-6-10-26(25)30-35-37-38-36-30/h4-15,21,27,33,40H,16-20H2,1-3H3,(H,34,41)(H,35,36,37,38)
INCHIAUX=AYBCFPXLXOLPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223182
SCANS=11699
41.037628	92.0
43.322308	101.0
58.065193	111.0
59.048306	88.0
76.075684	104.0
76.086639	12.0
83.048317	256.0
96.045319	133.0
97.741272	139.0
98.096436	3078.0
98.889	21.0
99.09214	106.0
99.106216	124.0
116.106575	7205.709473
116.966614	42.0
117.041359	42.0
117.09404	23.0
117.589127	40.0
175.08432	117.0
178.081345	116.0
180.086456	93.0
191.071976	70.0
195.096283	131.0
207.090607	1232.427979
212.704086	11.0
235.093628	153.0
249.104706	67.0
249.117096	108.0
289.142395	59.0
338.169128	47.0
366.184906	66.0
368.180267	101.0
383.181335	91.0
409.165283	79.0
425.2034	178.0
426.189392	129.0
435.188599	73.0
453.204895	65.0
465.223389	22.0
568.309875	98.0
789.572266	11.0
1079.373901	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223183
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223183
SCANS=11700
42.03548	61.189495
44.049358	544.005371
56.049221	541.677917
56.060295	88.595497
58.064739	211.977325
67.054878	136.712051
70.064964	234.466507
77.03875	92.740822
82.064598	68.85434
84.080673	123.349785
91.053719	782.559509
93.069504	60.366848
95.050018	57.298626
98.095856	310.359833
106.065826	79.3022
107.087173	84.277161
108.080902	76.085861
110.09687	220.795227
112.112068	300.719177
115.053268	81.992096
117.056656	103.033249
117.069649	91.302826
120.079468	56.982594
121.068878	74.303757
121.085716	74.386597
128.048508	58.925369
129.070999	225.766541
130.064835	75.280472
131.070496	98.132149
131.084671	98.123062
132.080383	61.706039
142.062531	95.880547
143.073395	64.924683
144.08017	333.341095
148.107254	75.271858
154.065186	94.647713
157.087189	167.524399
165.071243	169.401047
167.08606	79.547997
168.080933	55.714413
178.077759	132.713181
180.08075	159.06813
181.09613	65.83889
183.101288	69.331497
190.064499	64.349617
190.074615	66.939713
192.076797	139.653
192.082733	149.83638
192.092377	72.45089
194.096085	230.3125
194.103012	61.658901
194.116379	111.013992
204.082245	173.64386
206.095398	648.084717
208.075699	118.359329
208.132263	125.743698
209.119324	684.804138
210.12738	164.95784
217.090073	96.698318
218.097626	373.102234
218.11618	114.054214
219.104416	477.253876
220.112808	401.756042
222.117615	92.519386
222.126862	1296.874756
224.145554	60.052631
225.074554	164.500504
226.123825	90.749352
231.124222	61.726959
232.111923	188.051712
233.103745	69.859261
234.128311	583.444641
234.137115	104.543282
235.123123	135.903336
236.071426	76.181427
236.143265	1560.30481
238.07991	77.027077
238.086792	98.151634
239.085098	136.460358
239.09433	121.841156
246.124466	133.879257
248.095673	61.757992
248.142654	653.44458
248.167252	79.598808
249.152206	237.847672
250.123093	152.945068
250.158813	1091.238525
251.095871	538.431702
251.168457	129.56601
252.095062	145.771164
253.108994	999.682129
254.137192	64.836205
260.14093	79.29792
262.121124	106.010788
262.146729	66.681931
262.156281	108.111191
264.101898	92.368713
265.108643	508.315277
266.117584	4359.750488
266.127716	123.829941
267.145294	71.888046
268.138	118.288445
275.123199	89.840179
276.102661	152.119629
276.124481	368.251251
276.138123	79.220627
277.169922	1103.058594
278.115662	348.229309
279.186066	1958.434937
280.121796	121.067482
280.13324	7259.294434
280.143982	302.448822
291.127411	55.034119
292.123657	81.732811
292.132721	242.924866
293.130341	79.987122
293.139374	620.359619
294.148712	7524.776855
294.166077	190.835541
295.141479	308.852173
296.163422	277.986115
305.140594	225.676895
305.161987	204.459061
306.148926	1702.072998
308.164642	6916.291504
320.16687	243.211609
321.16098	748.826782
322.167419	1986.056152
322.18042	3957.557617
323.160828	116.805862
323.17569	5600.208984
324.192596	177.160034
324.197723	380.734406
334.181305	164.498016
351.20697	20085.392578
351.240234	54.305729
352.234161	120.798561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223184
PEPMASS=415.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AJG-049 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CCN2CCCC2CN2c3ccccc3COc3ccccc32)cc1
INCHI=InChI=1S/C27H30N2O2/c1-30-24-14-12-21(13-15-24)16-18-28-17-6-8-23(28)19-29-25-9-3-2-7-22(25)20-31-27-11-5-4-10-26(27)29/h2-5,7,9-15,23H,6,8,16-20H2,1H3
INCHIAUX=REUFESBNLHXVHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223184
SCANS=11701
42.034233	75.009872
44.051392	64.265434
55.018658	119.726402
70.065262	501.37561
77.038712	987.13623
77.045273	52.91864
79.054329	3017.868164
84.080597	506.201202
91.054405	764.244019
93.071632	33.009686
95.048485	123.808197
96.081085	483.888153
103.054039	3298.110107
105.044495	95.538795
105.069824	21401.941406
105.083687	141.328232
106.528992	25.698261
107.049179	228.373856
107.085037	358.38031
108.089256	66.57061
109.065483	101.005478
115.051682	94.031372
117.069656	72.755096
119.048965	201.762238
120.056953	3347.95752
132.075363	64.057671
133.064346	72.665321
134.07309	332.788696
134.911636	73.458931
134.973465	79.722023
135.066528	70.152596
135.080261	83590.554688
135.093857	691.456177
135.102768	24.431709
135.327805	33.917252
135.417389	33.118534
135.747406	12.960622
135.756012	17.192362
135.769363	37.005695
135.969757	29.820387
135.978622	10.801373
136.021515	42.072109
136.069427	54.098171
136.205582	22.260284
136.528397	41.995434
136.593262	14.486495
136.923752	24.280817
144.05629	68.996979
147.081146	83.264633
149.096085	453.754852
162.087067	51.31242
164.106201	22.950357
175.112198	58.297737
190.125839	69.269051
203.130447	110.042458
204.139542	63.399338
216.138962	112.528152
218.134079	84.428299
218.153748	34145.347656
218.170959	90.994438
219.150574	222.449936
219.529007	18.067926
220.254333	13.188351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223185
PEPMASS=398.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radiprodil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)[nH]c(=O)o2)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)
INCHIAUX=GKGRZLGAQZPEHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223185
SCANS=11702
109.044571	2070.327148
109.051521	39.857723
135.060471	132.173203
149.075638	111.911476
220.113724	69.972488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223186
PEPMASS=517.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223186
SCANS=11703
56.050438	90.893875
58.065052	333.886688
65.03791	128.697617
79.054688	179.449234
86.096069	47.977547
91.054314	5203.644531
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105.070175	1331.143555
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112.110786	43.956245
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118.064209	112.010635
119.022842	72.849876
119.04937	52400.960938
119.055618	58.227646
119.062027	901.853149
119.085678	1861.060059
119.366837	55.618431
119.373917	12.780294
119.727676	14.447594
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120.064384	113.228668
120.103821	16.587492
120.276451	10.809677
120.320099	25.797678
120.352318	31.507687
126.993607	46.773125
128.06192	142.813309
129.068527	112.209602
131.086761	137.44043
132.079803	202.35762
136.076157	108.975685
141.006973	48.711937
141.067474	41.791279
143.085953	68.818306
148.077377	191.911209
154.979294	98.889931
154.989243	3146.240479
154.997665	80.760429
155.083755	92.655212
156.094055	64.961723
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165.01001	140.131622
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176.107208	32744.103516
176.121826	221.267471
176.13501	48.61219
176.24028	37.459774
177.419968	26.282965
179.026596	107.172745
181.008057	66.486
184.08847	159.837982
191.064575	105.547523
193.004684	625.368347
193.133713	1058.919067
195.021057	65.870377
197.063126	76.442558
205.038345	100.025597
207.020325	782.707336
209.015366	223.888397
211.01767	64.325119
219.056702	175.37413
221.036163	87.285782
229.042877	58.241993
231.01799	139.999222
232.028214	426.380737
233.166367	28.860165
247.052017	5075.510742
247.181808	183.637527
248.047836	18.374966
271.05307	378.619324
281.035858	534.720703
282.045471	1131.639648
283.054169	460.801727
284.041077	207.772842
290.118011	77.616585
296.060547	199.492966
297.109741	57.089256
312.077759	36.368362
325.099091	6524.639648
327.11557	85.681274
340.11084	48.416992
363.242889	136.94249
382.15329	69.393974
383.114685	75.812149
384.153046	50.553871
474.169708	627.785889
475.164124	161.529541
476.169006	144.887192
500.200165	131.30603
500.23938	60.059738
517.227356	414.883759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223187
PEPMASS=319.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4'-Chlorodiazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3
INCHIAUX=PUMYFTJOWAJIKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223187
SCANS=11704
58.029049	1692.35083
65.038185	244.426804
77.038277	616.771362
89.038513	1919.543091
91.054298	2948.143555
91.06176	62.822521
98.999992	427.986938
99.010391	106.494621
104.04985	521.609924
109.064148	113.587234
111.000107	1184.032349
111.993324	54.671886
113.014145	387.681885
116.049881	600.035583
117.056984	4076.325928
118.053436	68.286232
118.065498	2686.127197
122.999695	354.189758
125.015022	9501.357422
125.028366	28.039207
125.031349	54.575008
127.011154	597.426453
127.029305	298.395813
131.06015	395.189667
138.00972	1345.474243
138.994537	1490.707642
139.003983	254.269577
143.059341	1274.536743
145.07814	214.191849
147.067322	630.87439
150.010025	1601.204712
152.00882	129.152908
152.025711	1244.908691
154.041931	13454.46582
155.050995	61.290237
156.038605	642.717102
163.004822	366.199493
165.022629	439.998718
165.069626	731.486511
167.012665	1107.467896
172.06311	1117.480469
177.022873	331.12442
177.057907	98.934944
179.037811	1331.68335
180.020416	1264.589355
180.074417	39.572369
182.023636	88.271812
182.038055	1076.097656
192.08429	559.788147
204.080399	90.660812
206.084595	556.833862
207.031906	575.220154
214.041733	338.188232
220.100159	449.179993
227.049774	6120.259277
229.065094	83.919373
238.044876	146.239182
255.068039	608.824524
256.07608	5483.875
257.070221	123.79818
260.002838	80.611801
261.011963	351.711548
262.018585	4264.048828
264.035583	251.849823
274.018066	221.981293
275.014038	1060.911621
289.029449	802.071777
290.011078	183.625854
291.044891	6465.249023
303.007019	91.055229
319.039856	19702.980469
319.062775	87.0159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223188
PEPMASS=494.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=puromycin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
INCHIAUX=RXWNCPJZOCPEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223188
SCANS=11705
150.090271	94.918709
331.133606	236.862885
494.206482	420.482544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223189
PEPMASS=472.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=puromycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)
INCHIAUX=RXWNCPJZOCPEPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223189
SCANS=11706
41.038086	52.760712
46.028755	304.287689
56.049999	139.282028
58.063999	28.691496
60.044579	137.934723
69.033447	633.880615
70.028542	64.07003
71.012665	66.945221
72.043564	247.260544
81.044342	31.774456
82.02813	23.735664
84.044182	478.686554
85.027374	83.908401
86.060173	87.652046
88.037819	86.887482
91.054947	115.827721
93.070312	37.309902
96.04435	234.206604
97.028595	709.151001
97.040344	33.04195
100.039513	198.611923
103.053658	59.167446
105.069687	104.753281
111.05397	25.929182
114.055069	96.995888
118.065315	1320.525513
118.0755	82.697601
119.06572	96.782097
120.044098	56.634514
121.06472	1324.663696
123.080612	185.246597
124.040306	84.769333
129.067032	47.245583
132.066162	35.155117
133.064209	94.760826
135.06665	281.784058
135.0755	42.811543
135.081757	25.337643
137.060883	51.006847
142.050644	209.576569
149.086334	37.243366
150.091293	10043.208984
150.102921	43.654751
151.085205	31.553192
160.059845	1626.665894
160.074463	94.211418
164.093369	5487.703125
164.105865	81.62973
164.109848	45.353954
165.089523	44.982727
188.079086	82.334381
189.101639	26.672089
192.101334	13.925345
196.100113	28.47415
232.097305	106.304337
264.12323	149.752487
281.151642	26.746881
291.135498	36.149719
292.119568	347.750336
309.144043	2673.983887
310.162567	31.920879
472.226685	80.984673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223191
PEPMASS=439.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ccc(CNCc4n[nH]nc4)cc3)cc2)C(=O)O1
INCHI=InChI=1S/C22H23FN6O3/c1-14(30)25-12-19-13-29(22(31)32-19)18-6-7-20(21(23)8-18)16-4-2-15(3-5-16)9-24-10-17-11-26-28-27-17/h2-8,11,19,24H,9-10,12-13H2,1H3,(H,25,30)(H,26,27,28)
INCHIAUX=BTTNOGHPGJANSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223191
SCANS=11708
24.24008	77.0
26.710278	11.0
32.115997	66.0
38.339767	99.0
56.049423	2318.0
56.739613	41.0
64.06501	108.0
84.044395	621.0
85.568573	11.0
87.492668	130.0
91.054306	1240.0
98.059166	353.0
115.512054	55.0
116.220413	11.0
143.938873	83.0
146.053238	91.0
147.048248	233.0
163.057617	103.0
173.061874	94.0
178.874481	111.0
183.057785	125.0
183.070541	116.0
184.067993	343.0
188.085571	69.0
192.087189	36.0
192.243942	102.0
196.067123	61.0
197.062424	111.0
198.080933	193.0
200.087708	3126.58374
200.532455	11.0
204.978333	125.0
208.517059	50.0
211.099136	116.0
211.976303	53.0
212.085831	505.0
213.098267	82.0
217.090836	225.0
217.099335	81.0
218.137299	41.0
220.078537	96.0
226.103104	596.0
227.097916	24.0
237.091125	294.586945
237.658035	61.0
237.929291	69.0
238.103134	12487.555664
238.120895	118.0
238.127853	76.0
238.346161	21.0
238.552322	45.0
239.023148	57.0
239.125153	182.0
240.209579	30.0
240.397049	23.0
240.421402	17.0
241.189133	29.0
241.989838	84.0
242.097351	119.0
242.456711	26.0
242.47139	27.0
245.427338	93.0
250.094757	82.0
256.113007	896.34314
256.136627	105.0
265.178619	79.0
276.125885	105.0
277.131592	76.0
280.138672	78.0
295.082794	91.0
297.069122	82.0
297.139404	28460.0
297.161163	27.0
297.423859	29.0
297.648712	51.0
298.052582	35.0
298.15448	179.0
298.163757	108.0
298.353638	24.0
298.391632	53.0
298.410614	24.0
298.443176	27.0
298.587006	28.0
298.612	46.0
298.641266	39.0
298.847595	12.0
299.117706	169.0
299.276733	20.0
299.303894	40.0
299.407166	25.0
299.714325	23.0
300.704895	53.0
318.194855	81.0
332.156799	113.0
333.669891	11.0
340.431488	87.0
341.049042	107.0
341.069336	26.0
341.095428	79.0
341.129883	11228.550781
342.108521	38.0
342.12207	248.0
342.291565	15.0
342.309021	36.0
342.486298	33.0
342.657806	13.0
342.68396	37.0
342.840973	55.0
343.909088	23.0
465.52832	57.0
602.430176	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223193
PEPMASS=437.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TEMANOGREL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc(-c3ccnn3C)c(OCCN3CCOCC3)cc2)c1
INCHI=InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
INCHIAUX=ZEOQUKRCASTCFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223193
SCANS=11710
39.023178	206.233765
41.038181	219.896072
41.044182	57.53183
42.034023	2669.056152
43.054459	104.020309
45.033585	633.191833
53.0387	127.958878
56.049763	1457.526245
57.057514	3130.867188
58.028503	146.659821
58.064781	464.035889
68.04966	727.110718
68.05761	108.616226
69.069962	81.822639
70.065094	13581.545898
70.074852	162.721512
72.043892	292.548157
77.038666	439.321686
77.045357	56.255695
79.053864	197.662994
84.080864	5030.76709
84.09079	61.618294
85.051849	185.311844
86.059921	4952.60498
86.096306	1568.905518
86.990974	58.871845
87.075958	110.061653
87.08165	76.814835
92.025703	216.152679
100.075432	1285.469971
102.091316	174.885849
107.049355	1488.109741
109.075058	75.71315
112.075157	335.200714
113.863701	72.140236
113.981903	82.623444
114.065765	44.178543
114.08165	104.523773
114.091469	56238.667969
114.103485	361.95105
114.402321	19.03385
114.747795	15.988769
114.8535	31.084309
114.869827	28.794386
121.02726	221.239944
125.060234	330.502045
135.044189	6624.216309
135.055283	231.294601
173.070129	92.757492
187.087433	25.297871
188.084564	206.77977
199.086075	114.081352
214.098282	84.997047
215.102188	78.116776
287.157471	64.247375
323.126221	738.02533
323.13559	79.411041
324.139374	171.581497
336.131409	82.923859
350.150116	3232.76416
350.17569	13.130787
393.19519	220.401199
437.218658	8100.791016
437.254333	79.158592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223194
PEPMASS=453.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=911417-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)COc1cccc(-c2nc3ccccc3c(Nc3cc4c(cc3)[nH]nc4)n2)c1
INCHI=InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)
INCHIAUX=GKHIVNAUVKXIIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223194
SCANS=11711
44.050709	124.586021
58.029182	240.689758
58.065193	86.230095
65.039337	121.840942
72.080658	135.213455
86.061272	106.092865
89.038483	189.993378
91.053802	143.951996
92.050362	33.525513
100.076721	60.610191
104.049088	108.869965
107.048927	90.000328
119.059624	65.042999
132.05426	51.740898
134.059845	41.682087
134.070282	83.61924
180.08223	95.04863
192.066116	33.810516
193.075836	183.183319
205.0784	22.708305
208.088638	79.25206
221.073212	387.723114
234.088104	66.444
235.083145	50.728058
308.117767	169.512619
320.139435	97.228096
324.117584	158.624847
325.133209	2226.800293
326.131104	70.857155
335.117401	38.769043
336.12442	563.104187
338.116272	36.156231
338.125458	290.588684
338.132751	78.657234
338.141235	1744.57312
339.126709	53.126583
352.1203	276.59552
353.107666	89.165176
353.128113	5374.099121
353.142151	10.313888
353.148987	34.259411
354.151215	89.815498
355.132568	235.910034
366.134644	3900.627441
366.157166	148.710266
383.151062	107.95388
393.146942	568.568848
394.129913	2341.191162
411.156494	3105.128662
413.151306	28.013205
426.20459	49.600536
435.201263	42.191494
453.107941	84.907127
453.151733	94.113533
453.203705	36183.183594
453.230774	411.011383
454.124847	14.045595
454.470551	27.34881
454.550812	31.495283
454.84137	22.746916
454.930725	33.385025
455.507111	26.369652
456.328735	29.542326
457.481323	15.543953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223196
PEPMASS=388.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PMT-13 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc(C)cc(=O)n1CCOc1ccc(CC2SC(=O)NC2=O)cc1
INCHI=InChI=1S/C19H21N3O4S/c1-3-16-20-12(2)10-17(23)22(16)8-9-26-14-6-4-13(5-7-14)11-15-18(24)21-19(25)27-15/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,21,24,25)
INCHIAUX=NRFACSVINOXODO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223196
SCANS=11713
42.034283	780.276672
56.049614	1699.636841
58.960083	537.741882
58.994755	247.615189
66.033867	103.89814
69.032303	90.838806
77.037987	117.32428
79.05513	382.6026
82.065224	299.97525
83.036385	122.408051
84.04422	12540.037109
84.05587	132.990875
84.834953	21.158106
90.047333	215.399765
91.053993	1228.933594
98.060181	145.504333
99.091743	133.913132
103.054108	643.562073
105.070206	3866.9375
107.049126	1568.230225
110.047272	604.02594
110.060402	468.821167
116.049095	86.059334
117.070015	872.395996
117.995781	55.064053
118.066658	349.147614
119.085251	171.159058
120.056229	85.254303
121.075119	261.53595
122.060036	36.03706
125.082947	198.407211
128.049454	107.061089
131.048492	77.001503
133.064758	21828.417969
133.07756	173.641922
133.831329	21.086285
133.838013	36.927021
133.844254	16.757864
134.058716	250.060669
134.09433	46.661175
135.027008	631.39093
135.077225	82.106003
136.97496	656.265259
137.071014	2495.680908
138.095047	76.079391
139.025787	78.286423
139.0616	38.620232
139.0867	21693.300781
139.098877	398.522675
139.108093	36.770416
145.065262	945.598572
146.059555	84.142998
151.021149	621.523254
151.057526	1572.257324
154.98671	80.790977
162.054428	135.401428
163.067642	33.250202
165.092667	44.126938
165.102493	10641.832031
165.88559	31.281553
166.097794	141.71701
167.114365	56.873161
173.058395	72.942772
179.053604	529.901978
214.985855	50.031284
230.961349	82.23838
250.053955	2358.363281
272.152069	73.344101
305.095367	1764.835938
317.136444	73.488152
388.133209	17698.556641
388.160645	106.752548
389.369385	44.783936
390.14563	75.785507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223198
PEPMASS=368.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SS-750 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H13F4N3O3S/c1-2-24(22,23)13(16,17)12(21,6-20-8-18-7-19-20)10-4-3-9(14)5-11(10)15/h3-5,7-8,21H,2,6H2,1H3
INCHIAUX=IXUDUJWKLANEIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223198
SCANS=11715
43.02951	83.230293
56.037766	218.655853
58.995972	103.868591
66.983856	70.869766
69.044586	30.503193
70.039948	15152.335938
70.046867	35.265598
70.641052	20.156328
71.037811	139.274307
73.007385	25.864187
77.00515	674.277222
82.010818	66.531494
82.025818	60.805058
82.039955	10086.03125
82.049782	225.387161
82.59436	12.550773
83.037193	218.774353
83.047707	12583.085938
83.055984	132.877014
83.809052	21.558599
84.054466	253.687897
84.090202	16.296326
84.84903	30.99737
92.017113	183.684647
94.040649	95.342995
95.015404	265.032013
107.02874	69.379662
119.028656	379.69693
127.035484	2793.406494
134.052185	19.674175
137.018753	236.966202
137.030273	71.17601
139.034988	1041.895142
141.013412	379.080414
145.028	125.990356
147.036209	19.606359
155.029587	184.111023
157.026001	1347.963867
157.045486	90.999039
158.033981	260.694489
163.016052	283.775757
165.01532	354.071381
169.026169	1035.436768
185.013611	75.471504
185.020508	1646.82605
185.032166	72.74498
186.029633	417.149323
189.032196	3915.744873
189.043167	25.864553
199.023712	272.75412
205.019608	17.111774
205.026993	2337.336182
206.053604	37.004745
210.910538	32.280758
224.063538	1068.01001
254.052612	116.869247
256.048187	193.468582
257.057922	739.014893
257.067108	35.167561
258.065094	6529.874512
258.075775	47.689999
259.06012	140.820465
274.059814	898.620605
286.095215	56.793385
368.068695	2394.718994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223199
PEPMASS=492.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223199
SCANS=11716
420.223419	1939.271729
420.238464	57.380142
421.216675	47.578724
462.234772	217.375122
492.24411	4593.717773
492.283203	42.565125
493.227203	57.537636
493.519836	28.621334
494.246918	117.585564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223200
PEPMASS=470.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1
INCHI=InChI=1S/C22H31N9O3/c1-5-31-19(26-18(29-31)13-6-9-30(10-7-13)15(33)8-11-32)14-12-24-17(23)16(25-14)20-27-28-21(34-20)22(2,3)4/h12-13,32H,5-11H2,1-4H3,(H2,23,24)
INCHIAUX=ZGRDYKFVDCFJCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223200
SCANS=11717
43.018631	165.479965
45.033745	490.698761
55.017994	406.273193
55.052563	90.457512
56.049973	270.781891
68.049828	56.872631
70.065567	244.552368
73.028572	669.897827
80.049561	60.400185
81.044952	177.446426
82.065002	1348.956665
84.080383	427.825378
96.080132	324.93689
109.076118	516.202759
110.097336	41.741127
120.082291	181.013016
123.030556	59.257912
134.046738	72.262375
162.041412	100.319084
204.0634	81.648254
230.078598	69.809731
232.089691	183.37558
242.078995	108.421509
244.093552	90.482292
258.109741	332.801392
270.108887	196.521698
284.129333	42.802399
285.118439	49.870441
298.143585	89.938393
313.150238	334.235077
315.167938	1282.362183
315.174133	67.289337
327.165771	131.341888
339.173828	19.812386
342.185272	103.110275
358.179138	34.541477
369.177673	352.535156
369.21701	117.471718
370.211761	236.062073
381.218842	224.353531
396.190247	27.594011
396.224976	1191.052979
398.181	22.029903
398.209229	29.991236
398.241394	12395.368164
398.266724	100.229279
400.255219	46.983143
410.239807	726.846497
422.228088	10.297944
422.242188	182.639404
424.222046	1422.969849
434.242798	152.814499
440.252045	8132.485352
440.272705	94.384705
440.307495	26.996038
441.353149	10.53189
442.242554	53.340614
452.251648	10938.980469
452.277222	39.286152
453.786865	22.639938
454.096619	11.667125
454.242767	40.212399
454.262146	41.752605
454.752045	19.577879
469.158875	76.431274
470.262115	8664.930664
470.318665	11.737501
470.594604	12.800535
472.283752	13.874259
472.593292	17.974188
472.885986	13.459166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223201
PEPMASS=490.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-214662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2
INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)
INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223201
SCANS=11718
52.018372	148.887512
54.033928	2216.493164
69.044952	225.092636
79.056221	95.166756
80.861031	72.231819
80.965698	79.658691
81.000244	22.279005
81.014526	104.062004
81.026108	156.072433
81.03405	66.601578
81.044838	96525.328125
81.051872	29.93231
81.055687	1582.795654
81.179543	16.265928
81.232895	26.801069
81.299507	12.341778
81.30574	222.793915
81.311584	160.543365
81.505653	26.218735
81.536926	22.583466
81.575829	21.90213
81.593002	28.485189
81.603455	33.039322
81.644005	26.21274
81.677994	19.730665
81.687248	16.236477
81.700829	32.449005
81.780235	30.979883
81.801262	13.980828
81.806641	32.352875
81.958664	18.92659
81.974312	11.575066
82.041824	585.721619
83.059998	97.698051
85.010139	50.106056
91.053871	3176.379639
93.068069	32.42268
98.991364	127.866386
102.046944	69.541702
103.054817	328.713318
105.060341	78.41069
105.069656	192.225525
106.065666	46.956192
115.0541	53.167198
116.048286	103.274147
116.06131	97.975418
117.069893	833.592651
118.065033	84.517723
120.080147	376.886261
130.065201	1640.504517
131.061569	685.684387
132.079529	179.720917
134.094467	102.727249
143.060562	793.784058
145.078751	192.212448
146.956299	251.843643
146.968567	90.229515
152.998352	75.596268
155.059616	220.980652
156.057785	80.63723
156.067093	40.20578
157.060699	107.678558
158.072067	84.997116
170.067261	111.703506
171.07962	157.581619
171.092178	205.889282
172.042206	22.012106
172.086838	958.41156
172.099869	26.003912
175.983688	110.203766
184.087738	49.364437
194.027115	56.019291
198.104553	70.411217
200.117935	43.529396
210.103745	69.142487
211.031372	133.897293
211.101181	133.48056
213.048172	123.904968
213.113129	504.7117
223.098114	342.192963
224.096161	66.540466
225.047897	439.51239
226.057373	181.157684
226.994919	68.87056
235.101028	187.574402
235.122391	100.778038
247.122269	730.08844
252.123428	709.734314
261.126678	106.992447
262.133453	1120.189209
263.141266	2520.175293
264.135559	81.94368
278.030487	46.661034
290.075195	46.090183
291.058258	163.686295
292.045288	476.99826
311.128448	83.707603
325.14328	232.021729
325.14975	40.029995
326.095428	285.847534
326.148895	170.063904
327.162292	87.910553
329.111206	280.507629
342.172333	162.35231
343.178955	309.231293
346.133789	57.514427
346.14325	73.486046
360.08667	85.093666
410.09964	944.844177
490.135529	172.16272
491.136139	73.032166
492.239166	150.650909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223202
PEPMASS=455.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223202
SCANS=11719
353.130127	50.313061
366.133484	39.140591
453.204407	287.948578
454.20401	25.707079
455.144592	105.84407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223203
PEPMASS=433.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04937319 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1
INCHI=InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
INCHIAUX=MASKQITXHVYVFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223203
SCANS=11720
44.050003	117.0
101.041878	121.0
129.034164	136.0
136.362717	112.0
170.060455	96.0
324.088898	118.0
324.09964	417.0
325.115692	57.0
325.237488	13.0
325.359283	60.0
333.093475	122.0
342.108276	177.0
361.902679	25.0
923.659363	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223205
PEPMASS=335.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lormetazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2Cl)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=FJIKWRGCXUCUIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223205
SCANS=11722
58.031368	75.827942
75.023163	125.013329
80.945854	57.294369
89.038261	406.917786
91.05471	198.744263
99.000298	197.46167
101.950584	91.173706
107.072556	79.824013
110.998756	652.083435
111.01207	62.463387
117.05658	599.647522
125.014488	936.791138
127.010651	125.902779
127.017784	185.419189
129.009201	26.626883
130.039566	224.812912
132.067902	124.430946
135.994308	56.519543
138.01033	958.943848
139.006027	210.819763
140.025772	112.357292
142.052658	92.11161
150.010834	343.439362
150.024826	32.896915
152.026489	244.370605
154.022217	66.608017
164.000153	132.801727
165.071518	101.348839
170.03923	72.801025
177.021515	966.363647
177.057556	231.366882
179.000519	48.478905
179.018692	150.897308
179.968018	78.653427
180.020538	430.61615
192.079865	130.832275
213.035126	362.607178
226.040527	121.072289
227.049698	789.029846
228.045639	191.775986
239.037598	67.752319
243.068359	730.840881
250.018555	497.014008
252.013229	188.956482
253.051529	125.652786
262.017944	1424.114502
264.012604	168.740326
272.995941	54.870457
275.999542	76.120232
279.043762	104.42276
279.051422	53.806374
289.029114	18114.140625
289.047852	64.058327
290.720245	26.711472
292.014252	40.193943
305.0271	130.479263
317.024475	273.525024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223206
PEPMASS=427.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223206
SCANS=11723
41.038963	59.960442
53.023998	44.676884
53.038799	144.211792
55.054146	451.643494
57.047359	55.284954
65.037338	132.840286
67.054596	1932.437378
69.007858	162.150665
70.039612	76.460472
77.0382	689.32019
79.018082	63.584682
79.054367	149.286606
80.049049	77.215912
81.070847	60.597237
83.025139	59.486027
83.049263	659.024048
85.050758	2285.163818
91.05442	1008.631653
92.047661	52.600231
93.045525	102.805229
93.057503	49.695866
93.069504	1761.029419
95.035065	158.098892
95.059677	80.566879
95.068871	81.305199
95.085243	659.060608
95.093964	47.237331
97.050949	582.485107
105.044426	50.648129
106.065201	78.383629
108.080757	387.933258
109.051163	298.527191
109.06279	107.551949
109.091072	92.687103
111.022614	177.487946
111.030037	5540.310547
111.038528	94.307365
111.065002	50.573963
113.045662	45.374531
117.053841	99.861694
119.049622	427.314392
121.050262	69.478676
121.065041	653.021301
125.081146	227.310226
132.06778	27.561039
133.075256	173.348541
135.06633	2317.153564
135.090897	71.160286
137.057419	107.716583
137.081757	35.570309
148.088196	57.705429
149.047195	114.65461
149.08168	418.972473
149.087952	78.500595
159.055649	106.282074
162.085587	93.284584
162.091415	76.570724
163.06221	1151.873901
175.061295	311.702728
175.099152	53.859138
177.11322	1184.19397
178.064667	170.893143
180.079529	125.972519
185.082748	51.51688
187.061249	55.450356
187.094437	72.111092
187.101074	50.250896
188.067108	92.079437
190.084473	101.278984
191.071976	36.183662
192.080887	528.256042
195.0914	2187.054932
196.074036	63.035641
203.093811	346.313843
204.930359	17.760708
205.084717	42.174438
205.108505	13239.014648
205.122253	86.701645
205.134354	12.881115
206.096207	51.505249
206.104187	48.817169
207.085617	87.323151
207.092941	393.587585
208.09964	921.801025
218.097092	38.498451
220.11142	476.777649
227.072983	41.447506
229.084686	38.246918
230.092484	42.540543
230.097076	27.030691
232.111496	42.531189
233.095917	64.416405
241.089951	42.613441
243.091415	156.259293
244.100815	35.650829
245.089539	70.491875
245.096085	125.986572
245.107086	32.987755
257.100769	42.624409
258.112518	167.981506
270.126556	29.126541
280.11554	47.917969
287.153931	571.310669
298.098694	24.801823
298.124542	37.856304
310.109985	79.106918
312.102722	38.606335
313.105499	106.293404
315.149109	459.59967
328.119873	528.69928
338.102722	88.341553
340.121704	218.975861
341.111084	152.155167
355.130035	734.719971
357.166199	42.576447
382.168213	126.566696
399.192261	3006.521729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223207
PEPMASS=449.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UP 27522 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=O)nc2nc[nH]n12
INCHI=InChI=1S/C23H22N8O/c1-2-3-8-20-19(22(32)26-23-24-14-25-31(20)23)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-27-29-30-28-21/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,24,25,26,32)(H,27,28,29,30)
INCHIAUX=VPDYFKUXUUPPMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223207
SCANS=11724
316.154114	24.724861
392.161285	46.33429
406.164307	171.062943
421.171509	35.782845
421.177399	51.013634
449.186096	20.814577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223208
PEPMASS=469.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L 369466 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)
INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223208
SCANS=11725
77.038506	180.54895
91.054451	143.709824
104.049377	276.727051
105.042755	65.888016
118.065422	565.07074
130.037323	39.798771
143.052734	46.014935
143.060654	473.693573
146.06012	2292.587646
146.070694	53.208878
165.070389	94.978271
205.077133	135.350952
221.070526	45.362247
221.107208	34482.003906
221.125031	153.279724
222.08905	43.666653
222.121445	59.176685
222.603851	13.888592
223.108536	55.492702
223.225418	30.485483
223.237579	16.013144
237.101837	613.115906
248.118057	546.690613
249.102112	13062.78418
249.910873	23.85244
266.128937	569.136475
266.136017	27.762346
292.106964	200.758789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223209
PEPMASS=491.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L 369466 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(NC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)N=C(c2ccccc2)c2ccccc21
INCHI=InChI=1S/C25H20N6O4/c1-31-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-22(23(31)32)28-24(33)26-17-11-7-10-16(14-17)21-29-25(34)35-30-21/h2-14,22H,1H3,(H2,26,28,33)(H,29,30,34)
INCHIAUX=OVZZSWZOSDGMKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223209
SCANS=11726
221.10817	128.653198
243.090195	49.503677
249.103668	63.666763
259.085602	55.132416
288.104431	68.708321
288.112244	54.895004
314.088898	34.284225
315.091858	44.891182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223210
PEPMASS=518.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MGCD-265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(-c2cc3nccc(Oc4c(F)cc(NC(=S)NC(=O)Cc5ccccc5)cc4)c3s2)c1
INCHI=InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
INCHIAUX=UFICVEHDQUKCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223210
SCANS=11727
147.012421	137.754669
148.021927	62.831371
155.059692	54.679108
161.01799	79.670967
174.025009	253.91394
187.032913	39.560322
188.040573	73.111526
214.043915	86.250626
215.05072	1448.094849
341.086182	805.567688
341.103302	93.329308
366.086578	288.617615
382.693909	31.027639
383.018463	79.657478
383.027924	77.595558
383.04303	37333.296875
383.06662	210.203156
383.929932	24.659599
384.086945	38.048977
384.398529	25.538145
384.62738	41.235088
385.211731	46.462986
387.03186	15.455203
459.125488	39.424618
484.122375	112.368027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223212
PEPMASS=514.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=197505-93-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1cc2c(cc1)OC(COCc1ccc(F)cc1)C2
INCHI=InChI=1S/C27H20FN5O5/c28-18-7-4-15(5-8-18)13-36-14-19-11-17-10-16(6-9-23(17)37-19)27(35)29-21-3-1-2-20-22(34)12-24(38-25(20)21)26-30-32-33-31-26/h1-10,12,19H,11,13-14H2,(H,29,35)(H,30,31,32,33)
INCHIAUX=LJJHEYJRUPPUTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223212
SCANS=11729
83.028419	81.960098
91.053841	256.185608
103.05571	118.7314
105.069611	41.64349
109.044594	6735.416992
109.058502	57.939037
110.111954	14.04131
119.04895	488.71228
121.028534	100.345444
128.049454	74.993591
131.049454	21.91378
133.027573	351.830536
147.043869	2329.463379
147.055252	22.42411
158.059799	36.05938
162.016388	29.597853
175.038574	606.11499
177.054092	475.339508
200.035187	26.107803
277.087128	36.084927
285.083405	62.460148
285.092621	729.492981
285.101471	33.435184
290.078827	32.999947
292.095306	123.724876
306.07666	36.948162
320.091797	188.956421
349.093323	119.010071
430.144379	267.604309
440.128357	16.079554
458.141022	125.34343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223213
PEPMASS=517.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ispinesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3
INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223213
SCANS=11730
20.392216	102.0
20.99881	121.0
42.742256	142.0
56.04985	431.0
56.054337	123.0
56.978844	113.0
57.070023	635.0
58.0658	316.0
60.378464	148.0
61.642025	148.0
62.539272	105.0
65.039154	1758.0
69.870529	108.0
70.48629	103.0
72.080551	177.0
79.459137	109.0
81.864105	107.0
82.249664	131.0
82.694679	114.0
83.203918	129.0
84.079407	383.0
85.292755	130.0
86.096275	5473.602539
86.108429	97.0
86.731873	122.0
88.090141	99.0
90.491379	125.0
90.95813	108.0
90.995583	177.0
91.002281	113.0
91.012062	233.0
91.037537	106.0
91.046524	115.0
91.05439	116332.0
91.06591	2228.730957
91.331284	331.0
91.337158	222.0
92.109138	105.0
98.097176	124.0
101.199814	101.0
105.070412	1396.0
105.078819	113.0
106.442039	100.0
109.064095	965.0
109.073418	109.0
112.11219	1744.0
115.055054	111.0
117.066849	149.0
118.063393	324.0
118.984703	125.0
119.049469	122483.0
119.061867	4631.0
119.365784	213.0
119.372452	146.0
127.123154	513.0
129.14093	125.0
131.085587	750.0
142.013931	111.0
144.080765	196.0
146.095001	303.0
148.077621	315.589966
148.11232	827.0
154.00592	155.0
154.98967	447.451721
166.07579	136.0
168.0103	114.0
168.984818	121.0
169.730865	135.0
175.123703	1378.0
176.107346	36869.0
181.015976	152.0
192.133698	103.0
192.138565	197.0
193.017792	134.0
193.135635	106.0
194.075333	115.0
194.090851	133.0
209.098068	126.0
224.144302	216.0
227.329926	116.0
229.171249	110.0
230.156128	119.0
232.165405	152.0
235.064911	691.447021
246.169403	98.0
247.041626	101.0
247.051865	519.0
247.180038	9884.0
248.061691	191.0
266.15448	2688.725586
267.169586	133.0
271.054932	112.0
271.064514	690.0
281.168884	156.0
283.04303	102.0
283.183105	128.0
284.042725	100.0
284.050659	115.0
315.106598	99.0
325.102448	1200.621704
325.110352	2175.378418
327.097931	291.0
337.228119	750.376038
366.137787	374.0
367.136658	218.0
368.114899	279.0
368.13205	136.0
370.102478	119.0
409.181	288.0
410.148315	203.0
410.161865	1327.0
410.185852	187.0
499.225952	1759.425781
500.210571	838.841248
1137.987061	123.0
1220.795654	107.0
1248.160522	185.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223214
PEPMASS=429.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7810109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c(N3CCc4ccccc4C3C)nc(Nc3c(C)cc(F)cc3)nc12
INCHI=InChI=1S/C26H25FN4O/c1-16-15-19(27)11-12-22(16)28-26-29-24-21(9-6-10-23(24)32-3)25(30-26)31-14-13-18-7-4-5-8-20(18)17(31)2/h4-12,15,17H,13-14H2,1-3H3,(H,28,29,30)
INCHIAUX=MPEPVADGJPDEQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223214
SCANS=11731
51.023827	115.872421
53.040157	222.90625
90.03392	126.379395
91.054115	14193.966797
103.053368	627.52124
105.06987	408.543549
115.05397	1707.441162
116.061928	4735.480469
117.044884	328.965271
119.060165	291.807098
119.071236	414.929352
119.086029	656.406128
120.04303	210.537842
122.059517	200.188675
123.047783	148.470383
124.055832	2410.522217
128.060715	256.751068
129.069824	4529.840332
129.081589	104.288414
130.064056	320.577332
131.085159	16102.09668
132.045609	161.465164
132.062241	17.861879
132.080292	742.161011
133.039459	768.930176
133.05423	73.215279
135.048599	1273.206299
135.054977	2143.436035
136.076401	403.354095
138.071869	108.532181
143.056778	103.425003
145.039398	281.473938
146.047546	86.095833
146.096817	1880.475952
147.055496	489.17746
148.063141	2140.068604
148.112228	827.503113
149.049683	485.344025
150.058762	6430.012207
159.054443	36.958809
160.050217	229.962418
161.057297	474.713135
161.070831	211.576782
162.06601	333.18277
163.066193	158.953934
163.086517	263.210175
172.050934	126.660416
265.085083	70.112892
265.133667	98.16571
267.080444	1467.267578
268.087921	1840.106201
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282.114807	24.651899
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283.134003	90.763969
284.106812	2839.537598
284.117279	688.419434
284.136902	60.896561
285.117828	573.454407
290.128876	741.146545
297.115387	2111.823486
298.12851	70.238739
298.137817	79.197479
299.129944	3272.012207
300.126892	264.35498
311.129944	22014.275391
312.14917	141.500946
312.592438	28.793234
373.156158	79.999397
385.144043	118.228477
397.159576	254.257339
399.161743	2385.183594
399.190796	45.908791
402.199829	388.056458
403.203613	73.475731
412.178558	188.560898
413.177002	876.166687
414.184174	2607.586426
428.864166	30.631247
428.971069	67.905235
429.098816	117.867935
429.142944	222.376389
429.20929	148128.5
429.234039	5962.65332
429.471863	40.432831
429.63974	78.56234
429.823151	288.152283
430.488464	26.246975
430.519196	20.589577
430.736176	47.448273
430.753845	24.572889
430.793579	20.721605
430.950897	46.119553
430.979401	33.727726
431.166534	17.343832
431.300262	19.284273
431.316071	19.284273
431.353851	26.680109
431.394012	42.853241
431.503906	15.944857
431.686615	24.447042
431.959167	43.903999
432.399689	39.300209
433.700989	33.130669
732.23877	35.76469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223215
PEPMASS=431.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Org-34517 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3cc4c(cc3)OCO4)CC21C
INCHI=InChI=1S/C28H30O4/c1-3-11-28(30)12-10-23-21-7-4-17-13-19(29)6-8-20(17)26(21)22(15-27(23,28)2)18-5-9-24-25(14-18)32-16-31-24/h5,9,13-14,21-23,30H,4,6-8,10,12,15-16H2,1-2H3
INCHIAUX=DFELGYQKEOCHOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223215
SCANS=11732
43.017578	263.737244
55.018105	951.287292
55.054523	451.448456
67.017868	297.856903
67.053879	360.031799
69.033028	242.763687
69.069344	329.513153
77.038811	751.549072
79.054047	1898.643555
81.069679	944.310669
83.049355	467.582703
89.039055	133.522736
91.054054	2404.446777
93.069939	1088.849121
95.049477	476.566864
95.085121	168.014709
97.065163	450.501068
103.054703	972.329956
105.033051	279.337921
105.069611	2141.888428
107.049019	1238.814819
107.086037	329.763123
109.064934	1806.009399
109.101082	200.664642
115.054794	1512.011108
116.062607	356.596619
117.069641	2696.533203
119.048073	290.227295
119.085548	1391.0271
121.065552	383.93396
123.081123	665.769775
125.096642	251.105743
128.06218	494.596405
129.069824	1778.418701
131.049484	699.899109
131.084961	1635.680786
133.065109	1478.477905
133.101334	204.02742
135.044052	8588.756836
135.080383	4226.845215
141.070816	449.531982
143.048126	466.234039
143.085663	1109.236328
145.064606	647.154663
145.100433	712.822998
146.072021	797.772705
147.04361	157.844482
149.023071	445.922791
149.059052	1151.654785
149.096054	886.945068
153.072113	234.836777
155.086227	741.146667
157.065414	620.564758
157.10112	372.886841
159.080124	1873.977661
161.058517	533.044373
161.095551	1191.536133
163.076187	477.053101
165.069794	352.849518
167.088196	545.591003
169.064148	330.563995
169.101364	473.772278
171.081192	437.206299
173.059753	4110.461426
173.096451	1705.284424
174.104233	2267.775879
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237.126999	411.072693
238.100479	125.036034
239.106964	628.556519
241.085983	145.941864
241.125092	266.626312
243.097168	189.279877
243.133621	173.268921
247.113205	108.235268
250.102936	125.21666
251.106445	607.388977
251.145935	219.786758
254.093231	121.038689
257.153809	138.162613
263.10672	193.095642
265.121857	227.556122
265.158875	194.280548
267.139282	454.145752
269.151703	639.982788
269.155365	572.975586
275.139923	209.656494
279.10144	236.134537
279.138763	299.419586
281.117737	454.824829
283.169708	255.529968
285.122559	157.604599
288.112885	133.614929
289.120483	194.200134
291.138245	262.298798
303.136444	176.907745
306.124969	113.661636
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315.137268	344.134613
317.152985	269.470764
318.124817	78.767487
329.114777	123.329659
329.154236	183.727356
333.148071	344.625244
347.161896	303.784546
349.176178	413.929962
373.182251	322.644043
383.199921	104.667252
414.215973	172.065308
431.223297	529.630981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223216
PEPMASS=517.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145084-28-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1
INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223216
SCANS=11733
50.015602	76.39463
51.023308	356.608246
55.017921	1620.883301
55.021927	99.492119
65.038185	268.173279
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90.045212	89.282722
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91.067459	102.91964
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103.054092	1991.938477
105.030624	141.6604
105.069664	24727.65625
105.08168	227.314026
105.704308	42.169395
106.033981	72.325371
106.064873	279.431946
109.063789	229.613586
115.054222	4028.002686
115.067589	109.845299
116.047943	116.609802
117.04525	40.783653
117.069763	330.131378
118.066002	329.35376
119.02845	62.071041
119.049194	32158.958984
119.062698	383.10202
121.065102	81.743057
129.044144	157.238876
131.049118	1326.084595
133.064911	28497.259766
133.078568	177.806549
133.085541	66.700798
133.868896	42.322899
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143.061249	106.325874
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145.052765	63.590828
146.060684	483.407135
182.095444	146.672592
193.087418	795.74408
193.095886	115.062019
204.078857	98.775703
205.075653	301.798859
207.09201	3391.658691
208.113327	304.51767
219.093353	342.824554
220.099258	2681.684082
223.086838	2936.95752
232.075714	56.241997
234.102127	79.648125
235.086136	181.749039
235.109192	63.446999
236.104523	139.845093
236.110229	130.291565
246.099228	183.189392
247.086456	286.191162
247.112564	111.652306
248.090469	132.677444
248.11676	86.303757
249.102234	79.834587
250.098343	305.358337
264.102325	1518.583374
264.115875	87.121094
309.13974	365.296173
310.141602	132.734039
311.154785	2000.101074
312.151123	85.052574
321.138519	251.307083
322.110321	40.404839
322.122345	3272.612061
322.142029	55.640457
323.15686	229.099396
324.141449	33.322598
325.133636	118.124886
336.143097	74.069237
336.153961	103.500511
337.13327	1337.003418
338.152649	96.027847
338.165375	1510.803711
338.191315	68.501633
338.875763	65.439835
338.958771	55.851486
338.979858	44.864719
339.020386	47.275261
339.067963	102.308571
339.088776	129.610764
339.116547	211.503845
339.125366	140.43721
339.149323	151403.53125
339.171753	7040.919434
339.310303	33.916138
339.341949	37.993427
339.520844	34.510799
339.69516	409.191589
339.801514	63.683475
340.330078	46.683273
340.390533	41.233162
340.417847	34.023293
340.450226	35.803829
340.475037	45.850079
340.508514	72.475647
340.552155	49.183537
340.570007	70.817177
340.696655	57.438232
341.005524	51.364441
341.329071	51.517944
341.477203	41.193039
342.751892	44.507923
348.148834	72.661392
349.133331	189.113022
350.151489	117.005478
355.144745	2474.865234
355.171539	52.764011
355.201538	84.216179
366.160767	3462.978516
367.144257	29070.291016
384.171021	1150.712158
410.150238	443.719147
411.154938	69.090622
481.20697	51.721241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223217
PEPMASS=539.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=145084-28-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)ccc1
INCHI=InChI=1S/C32H28N4O3/c1-21-11-10-15-24(19-21)33-32(39)35-30-31(38)36(20-28(37)25-16-7-6-12-22(25)2)27-18-9-8-17-26(27)29(34-30)23-13-4-3-5-14-23/h3-19,30H,20H2,1-2H3,(H2,33,35,39)
INCHIAUX=YCXFHPUBGMMWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223217
SCANS=11734
105.069252	87.198883
119.052719	105.907051
133.064133	167.184708
229.073059	80.086685
231.088364	264.638062
333.133606	88.283806
339.150452	1196.579712
349.133789	145.230316
361.129974	750.067566
364.140778	1202.259277
368.151093	396.118622
377.127777	357.499268
388.14032	457.070557
406.152557	912.013672
432.132355	1985.508545
539.20636	2381.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223218
PEPMASS=501.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223218
SCANS=11735
57.033443	421.968628
67.05471	542.790405
71.048424	86.526978
77.038391	702.775391
79.054214	373.918091
91.053833	629.915955
95.048965	1073.926025
105.069717	420.449158
107.049194	14651.639648
107.0653	62.75219
109.065094	165.882065
113.059624	648.115417
118.064568	137.581558
119.048401	694.720215
121.058197	106.32309
121.066368	212.0
123.043762	612.725891
133.065414	798.245667
135.080414	231.086578
147.113419	69.31179
160.086975	74.870766
165.053207	95.182556
175.111954	849.702759
176.028137	30.569633
281.084564	2491.288818
283.081604	411.52951
293.083344	160.129868
387.126343	305.141174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223219
PEPMASS=384.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tebipenem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)C(C)C12
INCHI=InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)
INCHIAUX=GXXLUDOKHXEFBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223219
SCANS=11736
81.041611	108.181801
82.06176	72.857536
86.00338	68.247787
88.019127	44.866249
103.031609	109.204201
106.977013	90.233452
108.042763	46.344597
112.020279	385.957642
114.022964	196.452057
114.036331	373.601807
114.04303	68.695862
119.071808	274.855865
127.031479	221.26741
135.027328	48.999413
140.016006	312.280518
141.047729	833.108643
143.065445	84.773788
147.004669	31.228094
152.05278	523.330505
175.035538	58.425655
254.075165	90.884918
280.057953	377.155212
298.067993	194.344528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223220
PEPMASS=375.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223220
SCANS=11737
139.004807	11216.261719
245.02182	22280.451172
247.019333	2514.570557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223221
PEPMASS=307.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-142721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1
INCHI=InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223221
SCANS=11738
39.012623	76.091881
40.008064	88.538452
59.98362	279.592987
61.972954	126.35508
63.016796	73.411415
65.033249	1287.2146
67.023895	3701.067383
74.926689	455.817047
78.937569	271.404388
85.976181	58.083912
90.031265	314.205566
91.051544	7840.180664
91.05777	205.827576
92.021927	430.477203
92.046417	258.020569
103.003853	3185.995361
103.019821	117.497398
105.001579	286.798767
108.983879	735.176392
117.056313	2320.216797
118.027298	5765.688477
118.035889	67.417496
118.043503	66.090248
119.047646	525.878113
120.041862	477.44104
126.011246	3798.876709
126.025368	97.253799
126.995422	87.548225
128.000381	1539.148804
129.997528	81.089294
136.038788	1349.343384
136.972366	98.042953
144.961563	1206.979004
146.011566	320.130737
146.020874	22.033628
146.059631	68357.09375
146.074371	610.35614
146.915604	15.504913
146.927032	11.427724
146.94931	25.078035
147.337402	23.234072
147.60556	32.650169
152.944748	121.494583
161.988052	18293.105469
161.996643	112.021996
163.46788	23.530884
163.984924	1301.139282
271.064697	51.148911
273.053589	455.713745
307.039917	377.868896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223222
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=citalopram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223222
SCANS=11739
40.747456	45.341938
41.028553	65.052765
42.023342	220.886932
43.032288	73.44709
44.039928	40.596279
46.056679	229.763962
56.043808	80.600456
57.007362	226.514008
58.058853	5273.958496
59.02261	234.589371
65.033287	102.493477
68.044891	46.76722
70.060005	578.759888
72.075592	172.660751
77.036171	84.661957
81.011299	49.14159
82.061607	139.776031
83.025856	2846.144775
83.032211	87.932571
84.078239	788.232544
89.035866	1848.743164
91.054237	91.379234
95.026703	494.909424
97.041885	284.569031
101.037735	87.548668
102.042389	70.081284
103.051384	718.91748
103.057861	74.351074
108.972435	58.434612
109.028961	81.063164
109.043304	70659.890625
109.056061	877.278564
109.237137	19.151226
109.499603	61.840115
109.75827	27.273094
109.766655	23.32365
109.863853	34.740761
109.945816	18.34016
109.995598	17.402966
110.148682	35.836056
110.531143	25.553167
110.561714	13.048759
115.052826	694.939026
116.048203	10203.862305
116.059036	85.928825
116.10186	14.130326
121.043175	1254.025879
123.022873	880.693848
123.034302	230.919968
123.059639	230.96582
125.040161	85.733498
127.053635	701.47467
128.048279	86.401939
129.042282	93.059395
129.068619	1149.579712
130.048553	58.86153
133.0439	689.066101
134.038452	193.81282
135.058899	110.645065
137.076157	89.582008
137.136566	25.873724
139.05484	400.804749
140.04924	2865.45166
141.06813	57.728828
142.063797	610.175964
142.067184	37.742851
142.07338	92.502518
144.044342	690.179626
144.056656	35.209408
145.066803	52.712578
146.054016	553.915527
153.058517	93.649437
154.065125	856.378174
155.060883	214.48616
156.080536	1581.348022
158.059586	159.531418
159.06015	370.472412
166.064957	4977.103516
168.080795	497.871002
170.051727	57.732838
170.059341	91.965569
173.049515	80.893654
176.088104	56.425671
183.061508	233.688736
184.077164	224.833801
190.065811	501.606262
195.063995	137.092026
196.067001	101.854385
202.074142	132.63063
203.074646	83.159294
207.059448	101.757248
208.055206	321.93634
214.063782	94.428162
215.084396	569.310974
218.060089	381.126465
220.053818	393.843445
220.06781	549.064026
221.063217	2276.231445
222.093414	29.106596
223.087631	38.591915
225.090759	46.547234
227.072937	1607.967285
233.075912	385.513702
234.070953	7050.043457
234.085266	135.340317
235.091125	1537.681763
236.095169	65.348854
236.786713	14.414889
238.059326	35.038265
238.065506	1700.759766
240.080963	351.067139
241.089066	570.537598
242.095764	2562.852295
242.102615	60.42313
245.078552	394.828827
246.070145	497.816223
247.079132	4794.359375
249.095871	65.569748
250.102219	1095.935913
260.086823	882.590515
261.103455	19.738079
262.102356	12585.163086
262.12027	115.321091
280.113251	302.749451
307.159821	1425.254639
325.158112	138.10817
325.170685	4535.713379
325.189636	14.520371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223223
PEPMASS=292.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C
INCHI=InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
INCHIAUX=UXAWFWFJXIANHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223223
SCANS=11740
21.548969	11.0
26.191761	130.0
26.269045	11.0
41.028328	66.0
42.023613	106.0
43.046318	121.0
43.896763	11.0
44.040493	2145.0
86.09269	2083.0
98.099625	11.0
128.142197	1499.0
129.669113	13.0
131.048141	109.0
145.065338	123.0
233.060272	11.0
251.183334	99.0
330.503448	11.0
361.008759	11.0
452.669098	11.0
465.415558	11.0
512.651611	11.0
575.219055	11.0
583.976196	11.0
720.75592	11.0
736.287964	11.0
1175.172974	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223224
PEPMASS=372.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LENPERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C22H23F2NO2/c23-19-7-3-16(4-8-19)21(26)2-1-13-25-14-11-18(12-15-25)22(27)17-5-9-20(24)10-6-17/h3-10,18H,1-2,11-15H2
INCHIAUX=WCIBOXFOUGQLFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223224
SCANS=11741
51.01442	120.792038
69.029335	81.16021
74.011108	93.167336
75.018806	337.184143
75.022346	42.307476
75.396408	13.066489
80.04612	157.016953
95.026611	4661.420898
95.03698	64.448753
108.079376	68.203682
109.043129	544.956848
113.038338	770.190063
122.923424	17.602779
122.951622	23.724421
123.003067	58.746052
123.023102	77344.78125
123.029846	75.44883
123.035789	2836.59375
123.091705	11.13646
123.190506	20.124144
123.345184	146.672195
123.352211	96.537094
123.637321	26.924839
123.708328	15.056209
123.744011	14.143028
123.835304	30.336721
123.896065	22.371698
123.949493	21.41609
123.99025	23.633104
124.035423	277.430084
124.39283	11.495991
124.752823	25.732147
135.057816	56.604092
149.07692	99.844986
165.033951	48.363129
165.070816	34127.105469
165.08606	178.664307
165.857391	36.188736
165.941147	10.633372
165.97551	13.857387
166.083664	69.9534
190.103516	156.112183
208.114288	459.844666
354.165771	162.489716
372.176758	2090.864746
373.19577	39.177402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223225
PEPMASS=404.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amibegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2
INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
INCHIAUX=RDJQCOBTKKAQAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223225
SCANS=11742
45.024647	64.569824
53.031002	174.551743
59.0065	471.133026
67.049011	94.527466
87.042534	88.840706
91.051636	5865.906738
91.746262	23.560152
103.053375	402.117371
105.030571	60.471474
107.045837	60.770687
115.053139	924.434082
116.060555	1524.073242
117.059822	102.720001
117.084198	48.668156
118.039185	64.248817
118.064186	1671.669189
118.072601	15.746564
119.049591	62.334122
119.072433	3516.08374
119.084206	281.952667
121.066925	62.679337
127.053169	1414.044434
127.061287	112.360985
128.061325	4459.695312
128.084	73.649857
129.069061	14846.404297
129.081863	172.606918
129.883408	13.3794
131.049576	1011.107117
131.084763	18833.59375
131.094467	71.723778
131.100967	71.460075
132.104309	79.668922
139.029572	463.057617
141.069565	684.435242
144.057297	889.954956
145.064178	2130.904053
145.075272	83.417931
146.072571	2822.586426
147.095779	55.443874
154.041595	6649.722656
155.060913	522.739685
156.03862	799.420593
157.064407	804.264404
157.07576	4490.522461
157.086838	143.214096
157.09935	64.21946
159.065292	63.216087
159.080261	24503.679688
159.094025	117.524155
159.101669	83.556137
159.848068	14.560308
160.107086	27.928226
168.058167	111.689941
172.089539	137.793167
174.091812	69.981026
187.073822	434.630981
187.113464	206.076996
204.079132	81.071175
205.085754	3552.526367
205.10379	10.25666
231.099777	54.228519
233.11731	27854.212891
233.134155	121.348656
233.140991	23.720024
234.087631	47.550373
234.23996	18.492741
235.117844	77.239052
262.140717	71.333969
299.101074	52.955948
358.121796	175.251083
386.151459	1520.322754
386.175568	76.538971
404.162109	582.726501
406.157928	89.253571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223226
PEPMASS=406.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trequinsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O
INCHI=InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
INCHIAUX=MCMSJVMUSBZUCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223226
SCANS=11743
36.896652	11.0
121.100067	23.0
132.633347	11.0
134.095276	72.0
149.120712	134.0
158.097488	69.0
159.021088	26.0
174.05658	124.0
185.522003	12.0
186.091476	119.0
188.12384	87.0
201.064941	262.0
229.061417	50.0
318.168793	47.0
332.177582	114.0
346.190552	156.0
350.192871	104.0
362.18396	566.0
390.179688	1946.257446
390.218872	53.0
392.19458	94.0
392.636383	45.0
406.167419	62.0
406.195923	250.0
406.212494	6149.0
406.236145	139.164383
407.279205	92.0
407.307739	33.0
408.081512	73.0
409.10379	33.0
409.659912	15.0
417.003998	11.0
647.172302	38.0
701.415649	62.0
780.837463	11.0
981.461975	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223227
PEPMASS=460.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
INCHIAUX=UBAJTZKNDCEGKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223227
SCANS=11744
42.023613	100.495522
51.014698	159.275238
56.043652	169.499191
58.05867	134.691193
65.033157	94.105942
68.043846	362.310272
69.040672	76.391296
77.034805	3324.162598
77.045601	63.270733
79.05072	3162.565186
79.059746	65.143845
83.057007	655.902832
84.064995	1538.2677
89.891541	16.926487
93.03093	68.26078
95.046318	45.088097
97.073814	11044.144531
97.082413	153.134949
97.0905	69.499672
97.932205	11.459749
98.071274	112.616089
99.088921	245.08699
105.031975	2011.842896
105.043129	184.348541
107.047661	269.699982
125.069733	442.066315
134.991684	39.569324
135.000473	90.923813
135.014542	22.078199
135.032501	75.517647
135.04364	139216.046875
135.057617	2682.084473
135.142487	33.791523
135.151596	82.583984
135.381409	259.503998
135.38855	220.815964
135.539398	27.773039
135.658295	15.668366
135.705475	22.422638
135.758041	10.153689
135.833725	51.794559
135.842163	24.83292
135.84787	11.436959
135.870819	31.288122
135.915573	19.7344
135.937439	23.127726
135.968872	13.223473
135.994034	11.910898
136.000809	20.805565
136.019058	21.348923
136.063171	40.695213
136.112564	18.189915
136.144623	21.406473
136.170776	28.766258
136.249359	40.66766
136.377228	32.83466
136.434494	17.265028
136.496902	11.065676
136.72644	27.213017
136.78038	32.576328
137.037659	23.270063
137.386551	13.055888
138.285324	16.248598
200.053238	186.661911
233.128494	4826.607422
233.146408	71.217873
238.031631	694.127686
239.031403	65.931114
324.116852	709.257202
460.168854	598.749756
461.169922	187.482849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223228
PEPMASS=335.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Progabide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1
INCHI=InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)
INCHIAUX=IBALRBWGSVJPAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223228
SCANS=11745
39.012966	91.833939
41.028458	255.636902
43.045219	270.963074
44.004055	919.146362
69.028503	415.082245
86.057358	2337.758057
125.038666	98.895149
138.009201	255.15712
138.035812	211.977921
140.006851	36.818264
170.052551	87.444466
233.013885	74.533249
250.042847	741.287048
252.041611	20.419764
290.076447	41.081284
301.046997	40.083866
303.036316	39.48719
318.06134	70.138855
318.068695	674.967102
318.080597	24.704145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223229
PEPMASS=411.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terciprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1
INCHI=InChI=1S/C22H29F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,28H,3-5,9-14,16-17H2
INCHIAUX=SDKXUWMRKYQIFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223229
SCANS=11746
35.756382	21.0
42.024632	95.0
59.300625	11.0
59.792793	119.0
61.611507	118.0
63.525036	11.0
65.033836	125.0
67.049423	743.0
70.061546	523.0
70.724525	11.0
70.822319	13.0
72.075737	106.0
72.516495	11.0
72.710579	56.0
77.034073	890.0
78.044853	52.0
79.050446	3618.0
79.059593	401.909088
79.066727	77.0
79.633415	11.0
80.099472	33.0
81.188438	11.0
84.077034	303.0
91.02137	58.0
91.051628	1533.0
98.080956	100.0
103.447517	11.0
105.067322	599.0
106.061409	99.0
106.181145	11.0
107.082939	211.0
111.090469	96.0
116.934692	11.0
118.082245	89.0
119.075958	85.0
121.053406	11.0
150.135117	54.0
184.076553	65.0
188.068512	215.0
200.067383	54.0
203.989655	11.0
228.088943	389.0
229.135117	11.0
243.110321	430.80423
243.962585	41.0
257.132446	85.0
287.126221	150.0
287.138336	246.0
304.142853	86.0
305.146912	1294.0
306.142914	64.0
960.652954	12.0
971.665955	11.0
1196.588745	11.0
1288.013916	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223230
PEPMASS=500.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-500001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1
INCHI=InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)
INCHIAUX=OHIUQAZROSYCMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223230
SCANS=11747
35.98909	107.854156
41.028816	215.320526
51.015541	102.330132
53.031143	676.323853
55.011364	219.636688
55.047626	170.175522
56.043018	981.422852
65.035309	152.115326
65.093597	55.437531
77.035004	7196.735352
79.050728	10282.779297
81.031113	158.291687
81.044159	117.54493
81.066658	39301.863281
81.07753	540.106628
81.810364	35.689091
81.884499	30.339741
91.051643	185.241959
95.046974	255.990387
96.022072	100.903053
98.094406	3301.86499
98.101181	104.563309
105.044106	108.388634
107.047447	20067.912109
107.061623	112.737144
107.925697	83.484741
109.063622	1487.313477
134.058716	231.640198
134.064667	40.387794
134.960953	78.661102
134.979614	71.903053
135.000137	57.89344
135.020172	123.818153
135.02919	150.618546
135.043884	285696.4375
135.057312	12175.209961
135.115738	20.601755
135.141693	51.534477
135.162384	56.494354
135.204437	18.737986
135.380768	708.061035
135.38829	729.926453
135.481415	59.679482
135.762497	38.155453
135.770309	40.057667
135.791321	23.436689
135.82869	11.417467
135.855057	46.422546
135.870377	30.320518
135.912277	73.272461
135.928619	27.844545
135.959167	70.524864
135.96785	27.89344
135.999741	21.485584
136.263931	43.262012
136.376556	40.86377
136.401749	17.572922
136.729721	35.582531
136.94545	12.582533
136.970413	23.834934
152.070724	3425.357666
176.030304	68.922272
231.14566	98.310905
232.134094	610.346619
251.040436	82.601753
252.026733	13291.46582
252.041931	229.226089
269.053009	15496.766602
269.070618	56.339741
269.965332	17.931885
271.053833	69.586151
307.068146	362.740509
348.734863	20.737986
348.98764	47.553699
349.054626	48.806103
349.115692	41969.167969
349.139374	139.893433
350.108032	401.520813
350.181091	25.446301
350.263397	13.582533
350.305786	33.252403
350.39447	35.13623
350.779205	11.252402
351.118286	201.764771
351.475494	21.427078
366.063599	31.455912
366.141907	25102.048828
366.165771	87.932724
368.218323	11.252402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223231
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acebutolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223231
SCANS=11748
39.012558	272.806732
41.02861	1396.550049
43.045055	2220.884766
44.040447	569.796387
56.04282	23426.650391
56.051289	102.44796
57.027645	381.717529
57.054245	102.029732
58.058693	1620.61084
70.060654	78.522301
71.044571	722.990967
71.068504	273.742096
72.076424	9232.837891
72.086037	263.259216
74.055878	12722.717773
92.04734	105.2883
93.028809	91.900452
93.055229	403.876526
93.066475	190.038788
98.094604	6345.195801
98.102737	65.547508
100.110703	1231.145386
103.052338	257.871368
106.06295	435.871368
108.078331	119.213959
109.049347	406.398834
110.058426	2749.425049
116.105614	17566.056641
116.119637	68.118942
117.057014	123.114418
119.071579	97.542343
120.079681	2262.522217
122.058907	669.394958
122.094017	235.866196
130.064636	354.608276
132.07962	80.915321
133.05072	96.507431
134.059433	336.438263
134.09642	504.555145
136.074142	136.656754
148.075562	2791.661865
150.053848	175.184235
152.070358	227.417587
160.07576	1129.1073
162.089203	140.254044
164.071457	213.786041
180.102188	1497.300293
190.085785	322.742096
204.099884	130.064636
218.11705	3507.150879
222.112015	1951.5896
230.11824	505.279907
242.117096	161.910797
248.127289	837.419006
260.127533	2108.325928
319.20108	745.317749
337.19635	81.437622
337.212585	2709.800049
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223232
PEPMASS=405.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300842-64-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26)
INCHIAUX=GXWKSXUPEFVUOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223232
SCANS=11749
39.013603	87.0
51.015541	111.0
65.032913	1922.0
79.049973	110.0
80.046059	98.0
90.043953	230.0
92.046616	2827.0
92.052277	151.0
92.056801	96.0
92.162323	99.0
92.530624	46.0
93.427254	12.0
94.062073	177.0
95.046555	56.0
102.956062	40.0
104.04747	355.0
104.948212	12.0
106.06427	1802.455688
106.560211	53.0
128.050217	30.0
129.043289	398.0
129.054596	123.0
131.075104	98.0
165.068817	102.0
168.964676	233.0
183.974289	189.0
184.981171	183.0
184.987579	65.0
185.975357	191.0
186.985992	116.0
190.065445	69.0
193.091476	61.0
196.97374	86.0
207.092484	100.0
218.125229	11.0
220.084167	268.0
220.09903	83.0
233.096252	110.0
248.108704	92.0
248.118591	144.0
249.714386	12.0
266.089325	109.0
297.003448	62.0
297.996368	168.0
308.114319	185.0
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314.005463	11.0
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315.309296	14.0
323.530853	30.0
325.144562	3103.264404
325.165771	44.0
326.137939	165.0
327.017792	11.0
327.318939	42.0
336.610321	54.0
348.99472	11.0
355.29007	34.0
375.042786	32.0
378.056976	105.0
378.405212	23.0
380.062927	112.0
380.939148	69.0
388.040833	103.0
403.364655	121.0
404.949707	58.0
405.070526	17444.0
405.091949	42.0
405.148834	60.0
405.240509	48.0
405.417603	40.0
405.512482	58.0
405.936401	13.0
406.119965	79.0
406.455536	26.0
406.493835	59.0
406.788055	30.0
406.892609	13.0
407.069366	7240.310547
407.087219	175.0
407.104889	58.0
407.238007	39.0
407.257019	35.0
408.487732	28.0
408.586151	14.0
408.744904	32.0
409.717133	51.0
410.009674	11.0
421.409515	31.0
510.364014	11.0
662.836426	11.0
694.242188	60.0
924.510864	20.0
1122.310913	11.0
1292.120239	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223233
PEPMASS=479.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-189664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1
INCHI=InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)
INCHIAUX=UCVAQBJLJIKTFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223233
SCANS=11750
70.037941	145.0
70.060371	1086.554443
70.830254	12.0
70.925468	11.0
77.400909	11.0
98.094955	81.0
98.236572	11.0
103.556183	11.0
114.018181	11.0
115.146317	154.0
258.633148	11.0
295.111755	87.0
479.249634	491.0
525.951233	11.0
654.532837	11.0
733.256775	11.0
768.858704	11.0
844.381836	11.0
919.417847	11.0
1057.774414	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223234
PEPMASS=302.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocinaplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1
INCHI=InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
INCHIAUX=OQJFBUOFGHPMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223234
SCANS=11751
50.007317	275.320984
51.015396	1390.411377
52.0112	132.571747
67.367592	17.820303
77.916153	64.515549
77.999794	60.867138
78.013809	31.275291
78.01947	55.947609
78.030136	56301.804688
78.041016	649.916199
78.046738	43.678513
78.086487	10.315063
78.117447	16.957228
78.286827	51.059322
78.293274	16.30534
78.334373	24.706951
78.617233	38.204403
78.660805	10.383123
78.699043	16.772034
78.711388	29.162855
78.826294	10.011118
78.892204	18.752657
78.905235	19.048363
79.027809	290.939178
79.051399	24.486435
79.203461	14.123233
96.031677	20.889067
96.042137	4080.926025
96.789024	12.646082
106.027061	3617.878418
124.038383	138.686234
156.054886	42.773891
197.082047	61.643147
213.078003	25.029079
274.112274	33.411991
302.102325	491.720795
302.114044	52.250206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223235
PEPMASS=440.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revenast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
INCHIAUX=NOSNJBQFOSLJCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223235
SCANS=11752
41.027264	208.339172
56.042889	1296.189819
70.060295	237.749588
77.035126	238.547974
78.029793	555.774292
82.061554	1040.3573
83.967026	63.493515
84.019188	22.555765
84.055298	61.461449
84.077774	9793.810547
84.089546	167.812164
91.05188	413.622925
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95.05751	807.014832
102.04557	105.557465
103.051689	1234.920898
103.060272	123.853699
104.0476	312.424896
105.03112	64.054436
105.042656	155.189774
107.05735	55.985832
115.052315	111.992157
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118.063576	1581.296509
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119.034828	91.41674
121.074669	7349.40625
122.071953	182.99205
123.090363	172.87941
129.033188	198.799683
129.042145	186.126205
130.064713	135.582413
132.040985	110.866997
132.067062	157.582458
132.079391	84.313995
133.074738	126.500923
135.100433	32.349319
145.076035	451.183044
146.059265	660.011353
146.097321	114.954567
147.053711	107.811165
147.076767	98.467194
147.090988	11058.140625
147.103058	52.488968
149.106995	3821.49585
157.075333	87.320671
161.094421	73.476685
161.100555	67.514694
162.096344	84.030708
165.069107	1192.921631
175.088165	136.364227
175.107559	52.446342
176.118652	811.245483
180.081543	737.168335
191.072632	225.622696
192.080185	1555.025635
193.088898	1816.682007
194.086609	59.140514
204.081635	69.564384
204.1492	5546.124023
204.161255	83.285042
205.08931	94.164391
206.096222	426.567139
207.091995	1723.07605
219.089951	124.225426
220.076035	3033.486572
221.106018	206.542725
222.090088	209.992767
236.092316	449.428467
249.103043	2494.947754
277.133484	41326.058594
277.15387	300.778992
277.930145	36.502266
278.067108	22.877554
278.117554	39.335125
278.602325	38.177738
278.896027	23.518967
279.146271	119.725883
320.173981	264.838165
440.243225	1547.096802
440.292755	76.865349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223237
PEPMASS=513.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2090314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3
INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223237
SCANS=11754
23.206429	115.0
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428.141754	241.564362
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515.312927	68.409088
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863.773621	93.0
900.595154	77.0
1020.013428	125.0
1169.940552	90.0
1212.760986	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223238
PEPMASS=417.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DESONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3
INCHIAUX=WBGKWQHBNHJJPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223238
SCANS=11755
41.029789	67.719818
43.008469	296.656464
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55.046997	317.945526
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81.029861	228.437164
81.066429	929.834473
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83.046227	473.772034
91.051399	1362.569702
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99.044975	89.819313
101.020348	381.305603
103.052948	158.866241
105.068108	1580.116699
107.045975	165.237946
107.084579	781.151672
109.063698	531.722107
111.041611	223.005127
113.021805	62.421711
115.05323	308.050659
117.068726	946.487793
119.048439	132.388504
119.084595	2246.877197
119.093155	116.515564
121.063904	6340.974609
121.099014	66.387733
123.042336	93.850212
123.079224	495.312836
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127.052872	138.730179
128.061722	524.659973
131.085098	675.862488
132.056076	367.283997
135.079575	1436.436523
137.059204	569.978577
139.075439	296.202728
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142.077118	140.658752
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144.092697	133.157974
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161.096527	984.692993
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166.074829	73.966621
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182.074844	78.205124
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187.11319	296.897034
192.093216	230.69928
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211.111801	1192.146729
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214.093597	109.694244
215.07019	75.25235
221.095352	406.117554
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225.127533	2989.366699
227.102448	78.746521
228.147736	94.445343
229.101822	62.982029
231.118011	145.779892
233.134613	69.376251
235.111465	443.660919
237.128006	1262.747925
238.123749	68.432968
239.1035	145.65947
239.142502	960.698181
241.158401	599.47345
243.101318	62.738789
243.116104	86.181061
247.11348	146.914444
247.148483	207.110031
248.119537	388.173767
249.127655	575.174683
250.095535	96.980804
251.142914	491.068848
253.122589	79.148796
253.159119	279.743011
258.104736	61.840599
261.12616	233.613083
262.136322	229.825256
263.10791	82.962563
263.134827	62.968742
263.144073	1014.553101
264.143982	108.644371
265.117218	91.320534
265.158905	2526.515625
267.13736	122.645218
267.174896	209.025314
272.118866	246.462082
275.135834	121.722252
275.143524	112.384598
277.157745	1014.265503
279.136932	145.547424
281.154846	314.854492
283.167694	246.211609
287.142609	475.17157
293.155365	291.748627
294.119812	73.604156
295.169495	360.325409
305.14447	73.406204
305.15448	619.317383
323.164154	648.472168
341.175201	114.862389
399.216278	771.010559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223239
PEPMASS=432.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1
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INCHIAUX=UPMCSBJEHWPRBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223239
SCANS=11756
20.276955	42.387955
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53.031635	113.989914
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102.04689	29.281361
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105.043388	139.720871
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107.047394	3327.672119
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115.052948	561.174805
117.055107	124.943375
117.068672	1221.197876
118.063995	3305.456299
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118.086632	21.316137
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119.047424	87.978294
119.058037	127.928596
119.064468	118.181183
119.071564	6643.818359
119.081505	146.083145
119.086243	26.354074
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128.066223	30.802435
129.068741	1156.572144
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145.10051	99.7845
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154.0522	52.03577
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154.898193	10.70042
155.062424	18.109602
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155.377228	16.151293
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168.055099	23.256298
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172.052551	368.564423
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174.049973	45.195255
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185.095551	99.19574
185.107269	847.444275
185.115692	55.899998
187.111725	8953.026367
187.122223	80.111031
187.130798	60.365231
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191.071045	54.197212
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194.073044	408.735657
196.069153	80.433739
197.097198	44.697411
202.124527	47.102642
207.101517	28.508766
215.105865	352.21051
215.143448	90.717308
233.116943	45.390926
261.149506	62.616138
386.152771	50.616486
414.184235	675.28241
432.192871	185.558365
432.200012	136.183014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223240
PEPMASS=388.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1
INCHI=InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3
INCHIAUX=ZQZFYGIXNQKOAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223240
SCANS=11757
21.935312	108.0
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32.683121	12.0
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56.043983	553.009155
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72.076668	15008.0
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72.093071	12.0
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183.078522	181.0
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192.091034	104.0
206.072128	76.0
208.090424	121.0
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211.073547	97.0
220.085052	100.0
222.107468	102.0
235.110016	74.0
237.096161	92.0
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266.079071	25.0
297.130676	93.0
299.107574	130.0
314.136261	127.0
317.152649	70.0
333.91571	11.0
343.177399	58.0
344.176117	34.0
388.155304	41.0
388.210999	112.0
388.226593	939.0
388.241943	122.0
388.260529	34.0
493.698212	11.0
716.411072	11.0
823.92926	140.0
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870.391541	54.0
871.981567	30.0
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1107.35083	150.0
1163.514282	115.0
1192.230469	108.0
1220.566772	11.0
1255.142944	78.0
1271.497314	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223241
PEPMASS=432.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTZ043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1
INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223241
SCANS=11758
39.012238	380.027405
41.02927	252.104858
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55.011406	379.124298
55.02219	1514.453003
55.047573	2787.339844
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291.999878	7358.575684
304.000336	5063.413574
357.031433	141.681305
374.041321	3284.362793
432.085724	851.952209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223242
PEPMASS=494.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162436 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
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INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223242
SCANS=11759
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81.029572	193.779175
90.043388	188.073608
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103.052315	1704.939941
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142.06694	120.097282
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145.063919	13776.670898
145.077499	380.18573
151.019455	346.054779
153.046143	367.197449
154.040909	2379.587158
156.037735	457.064758
156.080475	919.076782
158.061356	148.36348
163.029541	396.831696
165.029053	75.489304
166.045502	124.962059
172.06192	110.767189
174.092361	373.44165
180.023026	205.83139
180.057312	9065.320312
180.070358	269.111847
182.054504	1694.488647
183.091171	719.512939
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198.031006	78.707848
199.05188	96.612839
200.094925	151.634232
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214.04808	617.879272
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271.051758	66.641373
283.068237	230.624832
297.084564	24341.390625
297.101013	106.028534
298.506927	46.334953
380.124176	65.992867
381.102203	639.166199
407.075806	462.479187
450.119354	10537.49707
496.108032	105.123543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223243
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11-Keto-beta-boswellic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C
INCHI=InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)
INCHIAUX=YIMHGPSYDOGBPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223243
SCANS=11760
41.028328	165.74707
43.008255	309.739471
55.047516	1625.445923
57.063412	582.393738
67.049156	1687.268799
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81.066612	5118.573242
83.046059	909.99707
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85.061783	137.11113
91.052017	851.428833
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95.047203	718.623657
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97.062241	502.009094
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99.041885	137.091354
105.068336	3739.110107
107.083908	4721.328613
109.063675	1390.489258
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111.043106	257.279449
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111.115677	541.918579
113.058327	180.539413
117.068481	264.447144
119.084358	5886.646484
121.06398	799.690735
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137.096664	1234.115479
137.132263	2157.384766
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143.085419	554.500061
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191.143265	456.305756
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201.127869	515.678406
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229.158417	218.656067
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231.17363	227.4758
231.210602	183.759064
233.189804	2041.009033
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241.196838	172.86554
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243.210342	488.626831
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247.203629	319.887695
251.127655	225.769363
255.211853	158.479889
257.229034	180.137741
261.223236	331.957336
265.143738	5024.263184
269.191315	307.253082
269.227081	1302.91626
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283.208008	162.085297
283.243164	249.215805
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297.184723	344.189789
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311.201569	162.123001
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325.214905	127.278381
333.206451	618.576721
339.233002	177.120819
347.221344	224.424225
357.242218	492.1698
369.241913	189.112549
389.321869	250.522247
407.332458	1442.702026
417.31311	177.309464
425.340454	489.617676
435.32724	639.885071
453.336975	1970.421265
471.347198	40747.941406
471.373688	232.210297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223244
PEPMASS=477.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-561392 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(COc2ccc(C3(N)CCN(C(CC(C)C)C(=O)NO)C3=O)cc2)c1
INCHI=InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)
INCHIAUX=QVNZBDLTUKCPGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223244
SCANS=11761
115.054268	190.70105
116.048622	99.04496
129.06955	588.375427
156.08075	5010.461426
157.08844	9361.788086
157.101746	85.71933
172.075897	180.736343
187.05983	79.139709
314.118469	80.410713
343.143219	244.324371
399.208191	1573.571655
460.234436	123.104126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223245
PEPMASS=375.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223245
SCANS=11762
70.06237	184.377701
76.014992	872.325928
79.02639	152.936279
84.066719	299.534698
111.994186	18454.728516
112.003883	228.068253
112.00898	132.934616
112.748741	70.225349
113.991707	2542.616699
130.005005	5568.984375
130.01355	94.307907
130.041626	100.407646
132.002472	743.420776
139.005447	15301.4375
139.019165	80.980843
139.023956	61.880322
140.017029	105.081032
141.002563	2124.226318
146.070755	128.238922
154.039886	507.157349
157.01564	416.970551
163.004944	172.213882
174.066879	164.974274
181.051147	348.869598
190.016998	685.878235
203.091461	529.985229
217.011627	32.755081
217.02713	18661.201172
218.118973	30.08106
219.023987	3114.370361
219.043213	274.842682
245.000671	80.001251
245.02211	42536.992188
245.039932	218.506714
246.364731	48.398331
246.666687	29.63348
246.691116	20.10186
247.038071	389.498718
247.551666	24.566206
331.108093	79.935669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223246
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acebutolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223246
SCANS=11763
39.01469	316.960419
41.030621	838.913086
43.009747	358.581604
43.047127	1159.02356
43.100727	69.936646
56.044506	15795.942383
56.054016	94.406952
57.0289	126.446548
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71.046165	535.0849
72.077904	5849.223145
72.091927	28.569292
73.074173	89.474266
74.05735	7996.827637
74.063416	162.582901
84.079567	54.873295
93.056305	251.205902
98.095177	3681.949463
100.110344	399.289948
106.063583	172.411163
108.043686	186.639679
110.059677	2299.85791
114.092262	257.014954
116.106415	11772.023438
116.574615	16.521778
116.790077	37.059395
117.05587	45.857456
118.065285	333.707001
120.080193	1034.013794
122.060547	548.236694
122.096344	172.65947
130.065247	203.931564
132.079117	183.482178
134.061539	389.465424
134.095795	165.17334
136.074692	210.284195
144.083481	169.501984
146.059143	159.455353
148.07518	2037.380249
150.089844	215.45932
151.061478	154.904968
160.076141	509.105286
162.091644	301.605804
180.101013	843.31366
190.08725	333.917725
218.117996	2719.113281
222.112885	1143.373779
230.117569	361.292999
242.117676	237.802902
248.128372	436.804779
260.126984	1713.383301
277.155151	64.901009
295.202759	87.960403
319.209564	291.681335
337.212219	1786.882324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223247
PEPMASS=405.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300842-64-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26)
INCHIAUX=GXWKSXUPEFVUOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223247
SCANS=11764
52.012959	230.883087
65.034889	2975.149658
77.03598	316.625092
79.051765	412.073883
80.047249	476.570465
89.037422	142.282318
90.045471	347.632812
92.047928	5226.507812
93.055473	1304.467773
104.048103	999.014526
106.064156	2761.263916
107.058479	68.385773
107.073364	94.853363
118.053658	191.902832
120.080353	63.178257
129.044083	898.230103
132.069748	56.040306
156.964996	66.547989
166.064331	78.759521
168.969238	66.340683
170.961411	159.640182
180.081543	104.652313
183.975586	605.453064
184.97345	44.386131
185.97348	135.44664
186.982437	189.643982
196.969208	47.198277
206.081894	29.030533
207.091537	249.652252
207.100433	85.644318
220.088165	250.293213
220.102493	73.011787
232.086212	105.998146
233.095169	234.608154
233.105316	58.752987
234.101944	511.188171
247.118301	59.759209
248.119675	127.110077
286.009247	118.326134
297.996979	228.790268
309.112732	93.49398
311.130127	66.991554
312.010803	292.515625
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325.122253	82.367828
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325.159729	81.955345
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326.159637	62.59819
390.048828	50.777355
405.070709	34293.523438
405.094147	189.424255
405.353333	10.117793
406.497253	20.205494
406.941986	21.823513
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407.007233	37.943607
407.029694	87.97393
407.068695	13730.678711
407.09256	80.56591
407.106934	19.823547
407.669739	25.585058
408.613739	28.306204
409.627106	18.525797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223248
PEPMASS=479.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-189664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1
INCHI=InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)
INCHIAUX=UCVAQBJLJIKTFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223248
SCANS=11765
70.04631	127.397713
70.062157	27555.898438
70.072273	320.673035
91.052345	167.541534
98.058472	542.953369
98.095299	2034.874756
115.122917	489.452911
118.064407	1131.021606
119.072243	1369.120972
123.090897	274.466675
125.070465	195.057526
141.122955	102.323746
157.143799	390.623718
198.058014	813.789368
212.175537	76.086296
237.17157	1051.013062
254.195999	1006.240479
267.115906	388.53421
295.110901	4130.907715
297.104218	59.6968
323.106262	529.945129
437.221619	2021.089233
479.243591	22696.423828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223249
PEPMASS=307.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-142721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1
INCHI=InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223249
SCANS=11766
42.027042	86.287605
58.95723	68.247261
59.985565	378.985901
61.975914	128.892731
63.018978	514.700256
65.03479	943.88446
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74.927902	710.485779
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78.938095	142.783569
90.031319	64.556648
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103.004456	3119.732178
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108.984741	208.278351
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118.038727	195.16832
119.048523	595.531677
126.012161	2817.890381
128.001221	1290.626709
136.039398	679.176819
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144.043259	44.445896
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146.905212	18.207487
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147.083282	71.83976
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152.943649	402.908966
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170.956879	71.921722
271.066101	100.718018
273.052551	416.050659
307.038818	158.788467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223250
PEPMASS=440.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revenast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
INCHIAUX=NOSNJBQFOSLJCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223250
SCANS=11767
56.044605	102.494926
70.06208	43.071335
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82.062988	152.351334
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103.054443	93.712341
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236.094269	141.943207
249.100571	386.082001
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277.13327	6097.339355
277.148315	147.096863
277.167572	23.494427
320.172028	53.915657
440.245544	353.033295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223251
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=citalopram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223251
SCANS=11768
39.016033	84.226578
42.026726	271.850616
43.033974	71.070908
44.04211	45.708939
46.058464	225.879379
55.012924	21.446381
57.010399	126.049309
58.060555	5069.393066
58.065945	335.973969
59.024391	157.093842
59.057892	22.103565
63.019047	61.985886
70.062149	372.954559
72.078293	212.510223
77.035591	134.984467
82.06176	53.231339
83.027153	2657.512451
84.078346	994.490173
84.083458	61.239357
89.036743	1778.594727
90.035446	101.596558
91.052246	152.490555
95.028076	177.946869
97.042915	395.739746
101.037758	651.100098
103.052521	863.169556
108.816772	68.992088
109.002312	24.282478
109.016533	65.062218
109.034576	116.442696
109.043793	58013.964844
109.055923	478.144226
109.11338	18.429033
109.275795	27.46076
109.432404	21.717861
109.691376	22.785748
109.699806	19.698025
109.812027	32.943321
109.844734	14.458356
109.95752	19.504063
109.968994	34.301975
110.292061	27.072905
112.096764	23.482376
115.054253	224.926315
116.04847	9061.331055
116.057388	257.31723
116.064369	33.924664
117.045731	158.479141
117.278641	22.997223
121.045082	1074.044434
123.02372	793.793823
123.034767	177.609909
123.059105	463.669434
125.038567	102.618767
127.053436	519.233215
128.049866	262.15921
129.043259	210.696808
129.048721	18.082043
129.068481	948.15271
133.043884	490.967926
134.059265	100.924324
135.060425	160.188629
137.074768	63.314342
139.053848	625.233521
140.049286	2074.854492
142.065536	283.911957
144.044418	515.321777
145.064911	85.222534
146.051437	307.640411
146.059372	48.411736
154.064316	424.355652
156.08046	1261.016602
159.060974	345.634888
166.065536	4131.609375
168.081665	213.570633
170.059265	178.768829
183.060608	132.291962
184.074753	252.187729
185.076752	47.316414
189.069962	52.36343
190.064987	372.336731
195.061127	133.763321
196.069	44.453983
202.074707	178.738678
203.073883	150.370056
207.060684	104.833679
208.05542	171.229095
208.068832	37.741493
215.084534	232.636169
216.075607	36.149044
216.084595	126.779816
218.061478	278.422302
220.056046	185.553848
220.068268	461.789948
221.063293	2070.535889
222.087097	38.86253
223.084747	73.698242
223.092773	128.862656
224.089157	165.403198
225.088577	46.965385
227.072906	1182.961792
233.062027	34.404617
233.076309	266.19812
234.071045	5660.331055
234.083176	52.188839
234.090698	48.97176
235.091461	1220.955566
237.058701	83.310997
238.065842	1379.948853
238.080215	124.416214
240.081818	353.109711
241.089478	192.966629
242.095871	1627.370728
244.063828	30.057058
244.074905	42.913757
245.063492	62.05442
245.075256	201.512939
246.071182	980.715759
246.079697	54.988514
247.078918	4284.827637
248.099655	23.743681
248.569778	26.635977
250.103149	999.14502
250.113617	72.048813
251.076279	43.934643
260.086426	692.687012
262.092133	81.29686
262.102692	10169.082031
263.095093	149.837173
263.202179	29.072441
280.114532	408.666718
307.160248	1258.359131
307.176392	86.604683
325.171478	3693.026367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223252
PEPMASS=513.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2090314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2CCN(C(=O)N3CCCCC3)Cc3c2c1cc(F)c3
INCHI=InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223252
SCANS=11769
38.006481	23.0
39.014656	102.0
41.030773	310.0
44.04237	160.0
68.878983	94.0
69.066841	4174.0
69.07412	184.0
69.726341	40.0
69.919281	26.0
70.027023	106.0
78.034424	118.0
84.078842	35.0
85.081345	82.0
96.043167	65.0
105.046364	120.0
112.074631	2854.049072
115.599884	27.0
159.054794	172.0
337.155792	84.0
357.072144	65.0
357.104797	93.0
359.095123	100.0
365.106262	63.0
372.101898	72.0
384.112915	82.0
386.113251	91.0
419.143311	100.0
428.110748	824.963379
430.135254	161.0
430.352417	11.0
430.68808	35.0
513.203125	3224.866699
513.227905	43.0
514.178345	51.0
515.707275	29.0
516.146057	22.0
516.338806	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223253
PEPMASS=292.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C
INCHI=InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
INCHIAUX=UXAWFWFJXIANHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223253
SCANS=11770
39.930702	175.0
40.302887	117.0
41.031288	187.0
43.048145	138.0
44.042709	2000.991577
69.552002	12.0
71.046791	99.0
74.249062	138.0
86.048988	14.0
86.056274	42.0
86.060646	13.0
86.094452	1705.0
86.834656	48.0
91.051659	118.0
128.115494	75.0
128.142334	1637.0
131.048172	208.0
174.098907	134.0
295.557739	11.0
1189.584839	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223254
PEPMASS=460.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2
INCHIAUX=UBAJTZKNDCEGKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223254
SCANS=11771
97.078804	95.0
113.060661	108.0
135.044083	1925.34314
135.054871	12.0
233.123306	55.0
255.217606	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223255
PEPMASS=335.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Progabide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1
INCHI=InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)
INCHIAUX=IBALRBWGSVJPAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223255
SCANS=11772
41.030651	42.862888
43.047253	246.026566
44.006111	842.818542
45.002605	73.607574
69.030457	220.561157
86.057968	2406.503174
86.072754	78.903122
138.010376	252.87886
138.034531	132.48053
170.048538	57.243832
250.043381	658.801331
290.07077	77.336853
301.041626	94.866959
318.067596	418.869141
335.09787	45.634331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223256
PEPMASS=411.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terciprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1
INCHI=InChI=1S/C22H29F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,28H,3-5,9-14,16-17H2
INCHIAUX=SDKXUWMRKYQIFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223256
SCANS=11773
39.014656	115.0
41.031288	112.0
45.03212	106.0
51.82029	112.0
56.044212	301.0
57.028114	59.0
58.06126	190.0
65.00325	121.0
65.034546	158.0
66.094414	49.0
67.051117	2547.0
67.058273	108.0
67.633163	59.0
70.06237	416.0
77.035934	1319.0
77.689308	28.0
79.045029	144.0
79.051895	7746.942871
79.063187	21.0
80.079002	11.0
84.079445	201.0
90.701286	111.0
90.975235	21.0
91.026184	107.0
91.052429	2401.0
91.059151	105.0
91.165604	22.0
91.617569	47.0
95.048302	81.0
103.051727	96.0
105.067993	212.0
105.070892	346.0
107.084007	314.0
107.090988	148.0
118.086014	461.0
142.06488	146.0
143.07756	100.0
152.276031	75.0
158.094543	99.0
174.055405	76.0
188.067383	415.0
200.066238	400.0
212.070312	66.0
215.077103	109.0
228.088196	360.0
231.113312	90.0
243.109573	721.465759
257.125	132.0
269.124268	76.0
273.124939	133.0
286.99646	25.0
287.136597	765.0
287.150818	120.0
303.122681	62.0
303.133606	187.0
305.147522	2919.248535
308.50592	50.0
316.236542	21.0
411.225983	104.0
1173.203979	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223257
PEPMASS=432.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTZ043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1
INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223257
SCANS=11774
43.010818	100.322121
43.015846	106.772278
43.022144	160.260803
53.032356	250.398056
55.013	504.961761
55.023975	1377.200806
55.049141	3113.702881
59.044697	890.742798
71.044579	75.867455
82.840508	69.823578
82.912552	27.592649
83.032928	42.484707
83.047073	16421.794922
83.056526	69.694206
83.07196	18.517391
83.59465	19.723232
85.061562	161.107697
95.08445	41.359341
123.080399	105.626457
125.069511	102.282791
141.090637	1021.794861
141.103333	74.17408
190.988327	89.773232
199.996292	124.359756
204.983322	110.372017
230.012451	32.683971
249.978561	120.041748
262.003906	71.642311
271.01535	80.447327
276.988312	212.558792
291.985535	21.570621
291.999084	6105.72168
292.014648	178.916855
293.788208	16.561718
304.000183	3726.533691
304.994385	79.602791
305.992401	80.356476
328.050507	79.11364
356.032288	71.816162
374.040833	2475.30957
432.081909	1062.348877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223258
PEPMASS=500.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-500001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1
INCHI=InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)
INCHIAUX=OHIUQAZROSYCMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223258
SCANS=11775
51.017666	134.275208
53.033092	356.697205
55.048122	65.551079
56.043751	212.556488
59.056545	56.312977
77.03595	2524.968506
79.051949	5432.081055
79.062653	59.14925
81.067535	17402.179688
81.078903	56.617329
81.651062	13.757439
95.047325	231.602707
96.024109	70.661156
98.095222	1493.690186
107.048271	7756.818359
109.064743	237.592545
125.058418	180.454407
134.061234	149.524277
135.020935	60.579697
135.030014	60.634571
135.043915	98835.554688
135.057114	2297.768555
135.381699	142.031052
135.389023	117.084076
135.772598	13.133018
135.815933	21.267033
135.837891	60.115997
135.858795	22.772648
135.884048	10.645391
135.899017	17.460814
135.924332	23.480009
135.964294	16.500944
135.980545	26.348225
135.997253	61.382523
136.212967	31.36146
136.256714	24.127304
136.293381	23.105234
139.029877	74.811417
152.070084	1463.627197
233.13768	74.365288
252.026962	4294.760254
252.038055	86.835342
269.053192	5707.777832
269.064087	205.895752
349.091949	157.597748
349.116028	14570.045898
349.131042	56.692001
349.151794	24.825769
366.142456	10116.688477
366.164673	225.098099
366.178436	22.768633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223259
PEPMASS=302.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocinaplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1
INCHI=InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
INCHIAUX=OQJFBUOFGHPMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223259
SCANS=11776
22.173584	108.0
45.026844	153.0
51.01659	380.0
51.127132	152.0
78.03125	4000.0
78.045525	93.0
78.098259	47.0
78.333031	11.0
78.694893	23.0
78.863586	11.0
79.286804	26.0
79.903397	26.0
91.051659	94.0
96.044128	413.0
106.029007	122.0
106.033859	102.0
156.053299	127.0
197.082535	109.0
198.066574	266.0
303.117188	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223260
PEPMASS=406.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trequinsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O
INCHI=InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
INCHIAUX=MCMSJVMUSBZUCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223260
SCANS=11777
119.084435	358.375153
145.085388	109.079056
158.05896	13.739263
345.18573	202.082855
348.172455	433.024994
362.186066	4460.551758
390.181427	14995.755859
406.21283	71007.195312
408.367645	27.940706
408.829987	34.88113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223261
PEPMASS=426.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amibegron [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2
INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
INCHIAUX=RDJQCOBTKKAQAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223261
SCANS=11778
406.207428	78.746696
406.216736	163.490646
426.138336	25.673864
427.146057	60.113815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223262
PEPMASS=404.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amibegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2
INCHI=InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3
INCHIAUX=RDJQCOBTKKAQAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223262
SCANS=11779
45.026016	45.003017
59.008224	272.875031
91.045113	21.922441
91.052734	3531.401123
91.06089	103.969673
103.053429	290.977417
105.06955	48.776241
115.053215	358.660675
116.061554	903.641968
117.055023	46.96666
118.064354	1056.041626
119.072281	2105.297607
127.053864	692.596313
128.061264	2153.89917
129.069672	6484.485352
129.080551	133.792374
129.086182	35.473701
131.048492	404.655731
131.070923	80.598396
131.08519	9330.511719
131.100388	90.933022
139.031082	198.580276
141.069672	309.47934
144.057083	272.921509
145.064346	1369.934814
146.072159	2077.341553
154.041458	3770.283447
154.056366	74.426544
155.047409	65.950195
155.060684	301.556793
156.039871	251.715225
157.064468	238.772858
157.07608	2365.459229
159.070801	38.029602
159.080521	11660.128906
159.092087	177.015305
159.916565	38.244164
168.055481	37.279999
187.076202	245.540436
187.111984	89.821526
204.076431	71.276428
205.085434	1717.210571
207.102264	81.609909
231.101364	32.493073
233.117081	13763.727539
233.129639	72.077896
233.13858	75.658188
233.154953	34.992939
260.127075	51.713444
386.153229	739.719543
388.148285	128.064056
404.162872	333.803101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223263
PEPMASS=417.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DESONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3
INCHIAUX=WBGKWQHBNHJJPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223263
SCANS=11780
43.010387	59.654762
53.031322	91.021324
55.048725	37.858532
59.044949	387.907623
67.050522	94.516457
69.030693	148.975891
69.066566	142.53624
71.046364	137.607651
79.051857	317.267578
81.068069	818.284912
83.010704	69.42598
83.047485	208.541138
85.026299	75.129913
87.041153	61.841366
91.052101	479.863007
93.068214	305.592407
95.048233	55.680523
95.084808	267.345337
97.064262	218.303574
101.02095	226.540237
104.056915	63.445755
105.069534	568.5224
107.048454	210.263504
107.081299	133.833862
107.085304	357.783661
109.063202	325.312042
111.080376	50.459755
115.054314	231.484268
117.071068	233.300949
119.084976	787.259583
121.064232	2063.131836
123.077194	42.732944
125.057121	39.816895
128.062164	256.854431
131.08461	355.204041
132.057297	141.815048
133.064285	261.388092
133.09906	75.136414
135.080704	1029.122437
137.059799	268.018677
139.075821	70.059814
141.068848	50.884636
143.08638	234.996216
145.064285	408.057587
145.101028	369.332336
147.080505	4259.580566
147.096832	60.008366
153.06781	44.625912
155.083893	63.779789
157.102188	109.281769
158.071381	497.231415
159.119995	51.751198
161.096069	489.349213
163.074417	127.99015
166.078217	63.764469
169.064835	78.087761
169.09996	95.236198
171.080582	1107.300171
173.096222	2210.924561
179.087021	92.020866
183.080276	89.022232
183.115479	84.189865
185.095856	448.364716
185.110184	17.941545
187.111069	164.831497
189.096329	100.345108
191.084503	56.421535
192.091827	90.511436
195.117294	78.121513
196.087219	262.807556
199.113525	154.222824
201.088074	117.526657
207.113358	229.984711
208.082092	62.483288
208.088974	46.15802
209.098236	152.20668
209.130417	50.042515
211.111359	783.406799
213.128723	404.966736
216.091766	42.899925
221.093674	130.819366
223.075607	56.036514
223.110138	484.578491
225.092422	69.787956
225.128555	1602.713379
226.126099	152.746674
226.143661	90.475021
226.447433	13.49561
233.096207	51.814636
235.113754	149.066666
237.129593	522.768921
237.162018	58.838909
239.142944	468.544128
241.15921	349.938782
247.109222	142.465561
248.120773	195.604156
251.143692	223.273422
253.150192	45.030167
253.159668	122.720062
260.117859	94.410782
261.125916	227.245804
263.140625	421.566589
265.159241	1166.881348
267.138855	52.596539
272.123962	25.457714
275.144745	137.084091
277.122742	126.225761
277.158051	392.330566
277.167664	149.394409
278.156006	75.818489
279.139496	68.716843
281.153564	152.261871
283.16745	62.163559
285.150238	75.338936
287.14389	210.983444
290.129425	134.955048
293.152618	115.980057
295.167419	349.929291
305.148804	104.316055
323.161285	585.607788
341.167603	41.659588
399.213531	189.001144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223264
PEPMASS=432.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1
INCHI=InChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-5-7-18(14-22)17-6-4-10-21(13-17)26-15-23(27)19-8-3-9-20(25)12-19/h3,5,7-9,11-12,14,17,21,23,26-27H,2,4,6,10,13,15-16H2,1H3
INCHIAUX=UPMCSBJEHWPRBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223264
SCANS=11781
54.068569	53.239517
55.048775	145.353638
65.035622	65.184372
67.050972	309.21344
67.059349	44.420212
69.066124	96.080376
77.036163	554.005432
79.051727	933.556519
79.06427	38.674351
81.067604	2630.079102
81.077896	44.980244
91.05249	1980.900391
93.068314	1138.950562
93.080399	30.876848
102.045334	33.243553
103.052032	75.06311
105.050491	53.048306
105.06987	58.010841
107.04805	2699.868164
107.059013	29.885281
109.065002	278.47879
115.053009	343.379456
117.069527	877.021484
118.064789	3097.811523
119.048393	20.757063
119.059845	48.514511
119.072105	6347.141602
120.089424	22.850281
121.064201	2320.213867
127.031128	208.831329
127.05397	153.676605
129.069687	1163.265259
131.048233	1152.313599
131.055756	41.915977
131.084869	636.530212
133.064026	522.339417
133.074478	44.94141
135.043274	123.937904
135.079254	56.027645
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141.069031	286.111176
143.047516	49.262691
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144.057449	390.354248
144.094467	51.143566
145.064682	2091.580322
145.080307	48.893257
145.102188	151.387421
147.043655	256.456299
154.041824	11071.631836
154.055878	86.212997
155.021042	13.705231
155.039474	71.640411
155.085068	38.180256
155.322159	17.149284
156.038589	1383.564575
156.099289	21.004299
157.100983	996.780029
157.10849	43.771996
158.074966	286.718262
159.080246	2400.453369
159.116333	654.677612
165.053467	469.256256
165.072693	72.948044
169.101501	248.313019
172.052856	354.954102
172.089401	503.929718
175.111588	299.430267
185.107407	755.769836
187.076126	45.924774
187.111633	6464.34082
193.085312	2304.689209
194.072922	489.156036
194.091064	76.817192
196.071808	26.128435
197.096832	170.815506
215.103851	174.247681
215.114746	54.708744
215.140564	61.167469
261.146637	34.291321
414.183624	577.627808
415.179108	67.060822
432.192047	439.747559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223265
PEPMASS=388.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1
INCHI=InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3
INCHIAUX=ZQZFYGIXNQKOAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223265
SCANS=11782
42.026115	1264.157104
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301.122009	210.703217
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315.134369	138.739731
316.144684	282.682465
343.168549	319.270782
388.22699	1856.740479
388.248749	61.053722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223266
PEPMASS=494.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162436 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
INCHI=InChI=1S/C23H19ClF3N3O4/c1-13(30-12-18(33-22(30)32)16-3-2-4-17(24)10-16)9-14-5-7-15(8-6-14)20-28-11-19(34-20)29-21(31)23(25,26)27/h2-8,10-11,13,18H,9,12H2,1H3,(H,29,31)
INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223266
SCANS=11783
77.036194	242.420959
91.051704	416.543915
103.053383	900.111328
116.04911	596.585388
117.05658	1139.072388
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119.055611	93.93898
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144.081192	322.323181
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145.1465	34.224155
154.042114	790.448975
156.041962	297.524353
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180.057556	6151.394531
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214.0466	253.478806
227.08194	78.509323
249.083145	112.265251
269.05249	8329.848633
297.084625	12611.25293
298.101501	564.255005
380.114655	83.816948
381.097687	358.613983
383.097595	139.761536
450.120239	5306.618652
494.109985	286.755249
495.100586	69.775848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223267
PEPMASS=492.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159867 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3cc4ccccc4cc3)cc2)cc1
INCHI=InChI=1S/C32H26FNO3/c33-29-7-3-4-24(19-29)21-34(20-23-8-12-27(13-9-23)32(35)36)30-14-16-31(17-15-30)37-22-25-10-11-26-5-1-2-6-28(26)18-25/h1-19H,20-22H2,(H,35,36)
INCHIAUX=QSJFYUMMLTWEOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223267
SCANS=11784
69.066841	146.288467
83.027435	522.502625
107.027611	60.999958
107.048508	3327.42627
109.017921	240.300507
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109.586571	35.087639
109.686249	17.110817
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115.05378	1129.53479
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120.044228	97.242264
134.897934	46.905716
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136.011154	57.375717
140.893265	116.962639
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141.021927	40.080154
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141.069946	100247.023438
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142.213303	16.073584
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142.749786	19.548622
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215.07373	71.31749
216.082214	29139.164062
216.10173	91.831604
216.923355	20.553186
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217.82547	36.171585
230.096283	65.332863
231.081894	83.716705
242.081085	16786.064453
242.097473	137.473358
243.032318	38.029167
250.111908	85.536758
350.119781	137.974808
382.147369	109.792465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223268
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11-Keto-beta-boswellic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C
INCHI=InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)
INCHIAUX=YIMHGPSYDOGBPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223268
SCANS=11785
41.030716	162.079514
43.010494	225.673798
43.047482	148.596176
55.049198	578.174622
57.065598	247.2285
67.051033	1058.957031
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83.047043	511.891418
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91.052475	504.446381
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95.048378	454.179077
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97.06308	536.658936
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105.06884	1649.550415
107.048431	170.214035
107.084503	2880.177734
109.06353	566.90741
109.100517	2598.51416
111.079674	231.489273
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117.069633	318.038696
119.084976	2559.00293
121.064392	436.931274
121.100426	2664.48584
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123.116608	1522.665527
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129.067368	162.411179
131.084869	1083.882568
133.10141	1533.646606
135.080338	1094.152466
135.11734	1150.005737
136.131866	66.340927
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137.132126	1087.607422
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145.101395	925.439514
147.07814	257.488373
147.116409	1288.396362
149.096375	1654.300781
149.13266	446.407013
151.078476	110.812477
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153.090408	80.206924
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159.11676	1177.103271
161.095169	366.237976
161.13295	1109.179443
163.072754	113.833466
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165.08963	124.250839
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173.132568	1033.090698
175.112885	351.506775
175.147934	563.78064
177.091812	139.803162
177.127472	211.837555
179.144684	71.913361
183.115768	92.353973
185.133896	339.151245
187.110779	184.13118
187.147369	229.518372
189.126038	157.117767
189.163284	103.928421
191.141113	224.77713
191.179092	283.143524
199.149628	150.759964
201.126205	278.859985
201.164627	237.507446
203.14209	193.766098
205.123154	487.444763
205.156036	92.894875
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207.136337	354.85376
210.134079	78.307175
215.178497	427.615936
219.137817	643.799622
221.154053	148.424774
223.136658	154.536728
229.121811	396.346008
229.160919	117.729111
231.138962	81.099487
233.190384	1111.787842
237.149185	120.19381
243.137726	99.473747
243.212708	334.038635
245.153107	101.616135
247.133011	763.530823
247.206253	245.555008
251.178101	103.408577
257.152863	83.227448
257.19278	72.230209
257.224945	140.954071
261.21817	237.153564
263.163147	72.838104
265.14328	2805.009033
266.140656	156.998489
269.192566	136.232315
269.227081	914.261963
275.160675	117.24395
283.209534	76.930504
283.24292	98.871872
287.235535	250.975464
297.184967	154.665985
297.259003	93.474007
301.25058	109.538857
315.196472	193.281845
333.209717	317.599304
357.241974	217.74617
369.242859	104.049637
375.247986	75.663994
379.339722	89.981483
389.318146	91.910721
407.319	129.631668
407.328827	142.770798
407.334656	509.213684
417.31958	99.905128
425.338135	162.003418
435.326263	426.41745
436.336731	71.349533
453.325775	98.344734
453.336761	727.493591
471.323517	162.981247
471.347229	21506.689453
471.372009	222.7332
472.329376	243.430923
473.321564	81.346451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223269
PEPMASS=477.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-561392 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(COc2ccc(C3(N)CCN(C(CC(C)C)C(=O)NO)C3=O)cc2)c1
INCHI=InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)
INCHIAUX=QVNZBDLTUKCPGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223269
SCANS=11786
115.053719	68.077682
116.050468	316.095306
128.062424	133.017868
129.069626	772.419006
156.080948	4204.083008
157.088303	7408.940918
157.102356	78.038101
157.885864	13.517572
158.096542	98.912491
172.073669	78.387779
244.131775	96.622826
314.114014	88.016335
343.141785	230.287949
399.207001	971.751465
460.22525	325.862854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223270
PEPMASS=337.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acebutolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)Nc1cc(C(C)=O)c(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
INCHIAUX=GOEMGAFJFRBGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223270
SCANS=11787
38.016228	87.366364
39.022949	195.947159
41.039215	754.892029
43.01815	380.199982
43.054646	914.039307
44.049889	412.995697
55.984219	95.433479
56.032078	34.201111
56.049797	15195.49707
56.059727	79.644196
57.033554	460.776276
57.047512	76.302948
58.065319	1224.72644
70.064598	169.56604
71.049507	409.68399
72.08094	7252.208496
72.095428	60.87653
72.711349	16.843239
73.088623	35.253693
74.060173	8079.36084
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100.112518	760.184021
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110.06041	2245.84375
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128.059219	26.89414
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131.049561	285.106628
132.081421	55.593529
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134.095749	534.458923
135.068817	71.183258
136.038376	63.414429
136.077042	138.204636
143.096024	40.105633
144.080582	180.670486
148.075668	1739.375732
150.05275	197.426666
150.092209	276.495941
152.068619	103.189857
160.07518	461.682465
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162.091156	175.034988
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172.075577	89.677788
173.059479	84.414688
180.102203	939.944336
190.087387	346.094604
218.116867	2830.59375
218.156845	60.902359
220.134018	263.065125
222.111801	1574.695312
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234.111511	172.891327
235.142899	94.194801
242.115921	124.495934
248.128876	759.71759
260.127777	1921.88855
277.153625	175.333328
277.191467	153.631561
295.202881	77.567963
319.199127	664.69635
337.198853	120.424065
337.212555	2028.727173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223271
PEPMASS=405.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=300842-64-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)cc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
INCHI=InChI=1S/C21H17BrN4/c1-14-6-7-16(13-19(14)22)24-21-18-5-3-2-4-17(18)20(25-26-21)12-15-8-10-23-11-9-15/h2-11,13H,12H2,1H3,(H,24,26)
INCHIAUX=GXWKSXUPEFVUOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223271
SCANS=11788
65.03862	2008.135864
77.038231	503.399475
78.032768	66.924393
79.053978	411.206299
80.049034	276.593964
90.04557	151.586105
92.049706	4466.316895
94.064163	404.420441
104.050888	790.271851
106.064926	2560.922363
118.052322	230.517044
129.045105	592.406311
129.055573	81.075607
168.961395	156.186188
183.975204	207.227264
184.984909	569.124268
185.975037	119.634178
195.092789	94.572556
208.101074	119.151657
220.087814	94.537582
234.103241	222.434875
248.114075	77.289772
286.013031	65.131119
298.998535	69.096588
312.01297	394.785309
325.145233	2904.872559
405.071045	24882.011719
405.094238	138.965027
406.214386	20.027534
406.518524	23.193182
407.069672	9395.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223272
PEPMASS=479.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-189664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC1CCN(C(=N)N)CC1
INCHI=InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)
INCHIAUX=UCVAQBJLJIKTFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223272
SCANS=11789
70.065216	21260.324219
70.076088	116.541275
70.432144	22.219202
70.547554	27.115728
79.054695	65.877144
96.081062	396.459808
98.059624	348.671844
98.096199	1451.042847
98.104431	80.97039
115.122902	224.045532
118.065559	713.752014
119.072983	2108.633301
121.073967	104.544075
125.073257	146.872635
125.105316	129.755997
140.082809	70.485298
157.144775	278.487762
198.058624	528.062744
212.182541	45.294205
237.171921	836.878845
254.197678	749.499329
267.114624	108.705597
295.100433	31.484562
295.111786	3876.971924
295.123413	62.231064
297.10495	62.338772
309.205353	128.221085
323.107422	439.99469
401.26416	76.48037
437.222229	1449.804443
462.216492	71.197815
479.226105	487.533234
479.243866	17725.421875
479.268707	56.376091
479.272614	26.581238
481.228485	36.00016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223273
PEPMASS=440.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Revenast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2ccccc2)n(-c2ccccc2)n1CCCN1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
INCHIAUX=NOSNJBQFOSLJCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223273
SCANS=11790
56.05056	287.371033
70.066025	79.883224
77.038948	90.507553
82.064934	334.145172
83.06002	66.701202
84.08078	3871.824707
91.054176	155.882111
95.060997	133.311966
96.04493	156.293045
103.053772	246.512192
107.061218	126.691521
116.058037	70.767639
118.064781	386.393585
121.075668	3119.195557
131.06044	154.0755
135.091248	37.014332
144.045074	86.983749
145.074539	209.98999
146.09816	79.954697
147.091507	4638.896484
149.107697	1479.301392
161.093887	94.787125
165.069794	250.296799
175.108276	55.168053
176.119308	527.997253
179.085495	91.187103
180.081848	229.841141
192.080872	918.090332
204.149567	1982.145264
206.096558	108.814964
207.092163	601.252869
220.07605	793.42688
221.106232	61.083858
236.092728	124.560974
249.102646	1476.059814
277.068512	54.911091
277.117065	54.171005
277.133759	14411.706055
277.158478	29.616322
278.274536	20.752401
320.178589	114.927574
440.241058	582.019226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223274
PEPMASS=307.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PNU-142721 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Sc1nc(N)cc(Cl)n1)c1ncc2occc2c1
INCHI=InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
INCHIAUX=ATCRIOJPQXDFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223274
SCANS=11791
39.023693	102.764061
58.960487	46.992935
59.990784	317.145294
61.97998	50.836994
63.022675	293.845825
65.038979	626.043335
67.029259	3557.027588
67.03891	92.558464
74.931053	695.991577
78.032166	69.314041
91.036957	140.32843
91.054108	5190.540039
91.060143	66.095161
92.023735	423.648743
103.005829	3467.260986
103.017601	102.04995
105.002281	275.297058
106.041771	144.218475
108.984642	164.587036
108.98851	41.182129
117.056755	1597.311401
118.028778	4984.615234
119.026039	76.18705
119.048782	564.904968
121.131897	19.304436
126.011673	2795.015869
128.000076	1572.370728
128.008102	74.88855
129.997681	56.106277
136.040543	870.168579
136.97316	79.639374
144.042328	140.47905
144.962112	408.167084
146.059967	47591.511719
146.076035	242.937881
146.410629	14.000274
146.851624	28.635899
146.959534	76.838478
147.041626	30.238962
147.316391	32.754345
152.944931	278.684448
161.988632	12720.987305
163.986023	1025.221069
170.956497	53.678062
273.05191	151.268356
307.044739	164.602081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223275
PEPMASS=325.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=citalopram [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCC1(c2ccc(F)cc2)OCc2c1ccc(C#N)c2
INCHI=InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
INCHIAUX=WSEQXVZVJXJVFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223275
SCANS=11792
39.024284	99.85952
46.065784	97.97271
56.049786	178.121185
58.065422	3142.352295
63.023476	117.605721
65.037842	184.295837
70.065491	277.170471
72.080887	584.230286
77.037971	267.463287
82.065262	57.302353
83.028984	2472.865234
84.080246	766.595215
89.039215	1189.131714
90.033417	76.832939
95.028931	233.114868
97.045746	236.382721
101.039459	325.651215
103.054237	733.288269
109.044937	49625.765625
109.058029	387.437805
109.129646	74.311661
109.895409	13.025246
109.906136	17.699038
110.083	40.476368
110.865479	25.823582
115.055229	378.067474
116.0495	8293.28418
116.05957	123.368225
121.044991	794.015198
121.060989	64.130096
123.024101	545.736694
123.035568	144.372879
123.06076	334.544312
127.055115	299.940186
128.049591	240.408035
129.043121	168.56929
129.069641	1520.886353
133.046082	392.996857
135.061386	142.275009
139.055023	529.740051
140.049637	1675.270142
141.058929	179.747711
142.065018	228.865036
143.066986	102.192604
144.046173	366.567505
145.063828	162.616653
146.052643	376.703674
152.047821	86.110062
153.051498	69.422661
154.064346	668.728455
156.080078	1270.221069
159.062073	263.694397
166.065399	3803.124512
166.081848	21.215569
168.082092	72.939262
184.075302	112.775009
190.065308	427.798035
195.06044	128.050552
196.072708	121.576912
202.078308	170.761383
203.071808	136.200134
207.057541	41.932755
208.058426	206.185471
215.085129	371.38504
218.058502	137.181915
220.050537	85.209579
220.059464	185.951965
220.070541	168.439774
221.064468	1650.042969
222.079361	72.90947
223.089569	122.228973
224.089447	70.428581
225.089127	37.794239
227.072708	913.864197
233.073898	363.074768
234.071487	4796.293945
234.085159	60.877777
235.091675	999.056641
235.88179	43.212502
238.067078	1257.495605
240.080154	263.724152
242.096512	1346.577881
245.076859	303.911011
246.086304	54.269638
247.078766	3742.94043
247.094055	79.776535
250.102753	1228.01001
260.087616	406.392456
262.102417	9068.194336
262.116913	32.526348
263.123871	64.006668
280.107269	63.488213
280.115021	224.81218
281.117584	121.376686
307.160767	1161.679077
325.171448	2872.299316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223276
PEPMASS=292.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)c1ccccc1OCCN(C(C)C)C(C)C
INCHI=InChI=1S/C18H29NO2/c1-6-9-17(20)16-10-7-8-11-18(16)21-13-12-19(14(2)3)15(4)5/h7-8,10-11,14-15H,6,9,12-13H2,1-5H3
INCHIAUX=UXAWFWFJXIANHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223276
SCANS=11793
44.04932	350.0
44.05537	37.0
128.142365	396.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223277
PEPMASS=406.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trequinsin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCn1c-2cc(=Nc2c(C)cc(C)cc2C)n(C)c1=O
INCHI=InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
INCHIAUX=MCMSJVMUSBZUCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223277
SCANS=11794
91.053673	287.976898
103.053772	70.657829
118.075218	137.505692
119.08609	156.990921
130.064865	338.94342
130.077652	77.017967
133.088272	146.310593
133.101425	70.740875
134.096481	144.858139
144.082291	56.05098
146.06076	128.902496
158.059357	98.31459
158.09462	368.486694
160.075119	94.065742
173.0728	90.582535
173.083145	71.208817
174.050247	84.291679
185.071564	106.506897
201.061707	123.014214
229.061798	87.70845
332.175385	328.336792
333.185547	124.673981
345.172852	87.907753
345.181305	317.709076
346.19455	138.276566
348.132904	94.133507
349.13858	32.823792
349.189453	300.949768
361.179077	1607.747314
362.185516	3092.511963
374.185455	293.30661
390.181091	11594.852539
391.264221	42.905571
406.147522	69.697029
406.171173	162.962662
406.183746	100.369392
406.212616	47942.027344
406.236176	547.119202
406.499969	30.145947
406.798737	12.904951
407.544617	28.505346
407.631042	77.5373
408.162018	15.243031
408.547577	22.123728
408.924988	15.079201
409.202393	10.709941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223278
PEPMASS=411.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Terciprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OCC(O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1
INCHI=InChI=1S/C22H29F3N2O2/c1-2-21(9-4-3-5-10-21)29-17-20(28)16-26-11-13-27(14-12-26)19-8-6-7-18(15-19)22(23,24)25/h1,6-8,15,20,28H,3-5,9-14,16-17H2
INCHIAUX=SDKXUWMRKYQIFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223278
SCANS=11795
39.022713	91.0
39.753109	81.0
51.023502	127.0
65.038864	289.0
65.428764	79.0
67.054619	826.0
70.067734	23.0
74.060539	134.0
77.000557	130.0
77.039413	512.0
79.054024	2237.634766
85.084137	85.0
87.099525	88.0
91.053925	864.0
91.838142	35.0
96.080849	106.0
105.068207	223.0
107.084801	107.0
118.085373	125.0
133.6129	57.0
166.04541	95.0
172.030243	89.0
200.067764	79.0
227.081345	95.0
228.093079	125.0
257.125549	41.0
287.14035	125.0
304.135559	51.0
305.147339	925.427185
305.160828	51.0
306.138336	53.0
696.974426	11.0
928.38269	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223279
PEPMASS=432.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTZ043 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2(CCN(c3nc(=O)c4c(s3)c([N+](=O)[O-])cc(C(F)(F)F)c4)CC2)O1
INCHI=InChI=1S/C17H16F3N3O5S/c1-9-8-27-16(28-9)2-4-22(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(23(25)26)13(11)29-15/h6-7,9H,2-5,8H2,1H3
INCHIAUX=GTUIRORNXIOHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223279
SCANS=11796
43.018044	38.935371
43.029003	506.67749
53.038074	101.928635
55.018383	366.570435
55.029018	1166.02832
55.054699	1956.215332
55.060925	61.564457
59.049145	1192.398682
59.057159	87.652069
83.049248	17008.482422
83.059235	180.892517
95.085762	195.369553
97.04129	49.825413
123.081436	410.292267
141.090561	485.626099
204.979309	102.478882
230.007416	132.518799
246.006409	567.459778
264.991272	84.618446
291.999573	6602.524902
292.022827	59.207306
292.993439	92.557487
304.000549	3875.906738
304.996033	134.397614
328.046814	37.105038
374.042389	2344.124756
432.084595	945.76062
433.264282	60.249725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223280
PEPMASS=500.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-500001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NC2CCC(NC(=O)c3c(Oc4cc(F)c(F)cc4)ncc(F)c3)CC2)c(O)cc1
INCHI=InChI=1S/C26H24F3N3O4/c1-14-2-9-23(33)19(10-14)24(34)31-16-3-5-17(6-4-16)32-25(35)20-11-15(27)13-30-26(20)36-18-7-8-21(28)22(29)12-18/h2,7-13,16-17,33H,3-6H2,1H3,(H,31,34)(H,32,35)
INCHIAUX=OHIUQAZROSYCMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223280
SCANS=11797
39.023521	123.561928
41.038792	128.202667
53.038288	202.450333
55.054668	101.916611
56.049507	143.758896
66.046371	89.69474
77.038765	2345.154541
79.054054	4307.032227
79.061951	84.013298
81.070045	16307.839844
81.079887	206.192566
81.80233	12.303485
91.052017	75.718315
95.049088	182.773361
98.096512	1606.032227
99.080902	77.248222
105.045532	96.028915
107.048981	7882.519531
107.056267	199.604843
109.065102	176.871857
135.000931	113.254059
135.011841	111.917313
135.025406	48.571167
135.033768	48.02866
135.043961	100015.96875
135.057968	1245.736084
135.242462	31.455656
135.285889	19.024885
135.381363	45.555233
135.467148	12.499017
135.632004	17.398331
135.683029	24.003618
135.705734	10.284884
135.798325	28.61862
135.866516	20.563135
135.89122	14.016442
135.909622	25.245049
135.998764	23.920105
136.122375	53.53476
136.141541	21.451498
137.120544	17.684389
139.029099	108.512756
152.070801	1148.611816
169.024277	102.216263
176.030441	51.986923
196.038406	56.465527
232.134567	339.130127
233.134277	39.556183
251.041214	56.041233
252.027054	5709.734863
269.053864	6984.626953
307.066101	57.158012
349.036896	31.015333
349.116089	18583.150391
349.135406	210.628403
349.15036	26.811295
366.079773	15.007618
366.142609	12582.216797
367.592865	31.024443
367.869965	11.449816
500.178009	89.423157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223281
PEPMASS=397.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223281
SCANS=11798
70.027771	219.0
70.065109	100.0
71.061928	238.0
97.966667	88.0
106.050385	89.0
111.996002	287.0
113.070816	87.0
139.00737	62.0
217.025879	309.0
241.025391	294.0
242.83844	43.0
245.022095	309.0
247.021957	99.0
268.015015	87.0
286.026306	57.0
751.678833	11.0
1214.002808	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223282
PEPMASS=375.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223282
SCANS=11799
56.050293	178.63472
61.981426	28.68298
70.067085	128.205688
76.019173	621.232483
79.028534	385.5177
83.060432	292.686218
85.075356	481.11499
104.024513	116.405823
111.99472	19108.314453
112.00518	221.0327
113.992599	2639.864502
130.00502	5470.61084
132.002304	601.444458
139.005737	15604.678711
139.016602	169.666656
140.002472	192.973175
141.002899	2555.746826
154.038574	209.809784
155.047226	103.877617
157.01738	265.608215
159.015305	158.555099
160.050385	232.889526
181.050613	234.857224
182.058502	240.292557
188.070358	92.175156
190.017151	951.512756
203.093124	530.105957
217.027557	21856.382812
217.046692	211.659378
218.339478	40.800556
219.043488	164.640869
245.007248	63.298859
245.022446	49446.410156
245.041489	200.386658
247.038696	401.770386
247.081604	43.815708
247.298904	21.891371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223283
PEPMASS=302.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocinaplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)c1c2nccc(-c3ccncc3)n2nc1
INCHI=InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H
INCHIAUX=OQJFBUOFGHPMSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223283
SCANS=11800
51.022961	798.35791
67.029457	62.10606
78.033859	24430.146484
78.042725	247.606369
78.570457	17.136253
79.068253	26.312658
96.044708	1889.662476
106.029274	1995.018677
197.082138	72.386177
302.103668	389.028961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223284
PEPMASS=513.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2090314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HRJWTAWVFDCTGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223284
SCANS=11801
38.014732	42.162827
39.023193	384.899689
41.038742	555.52771
41.043045	18.95575
67.053978	31.818415
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69.069832	9114.140625
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70.029411	191.045547
70.065125	201.004822
78.033791	422.101288
83.048431	84.060524
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105.044182	285.135559
107.061119	154.623337
112.066681	16.53664
112.075638	10841.235352
112.086304	57.601349
112.092606	35.098049
112.64991	20.441853
112.880981	11.486191
113.119995	14.307318
118.052345	57.805462
121.040871	60.41177
255.057922	50.550598
317.088226	37.931858
336.075623	44.823532
352.097382	69.067024
357.116058	129.845657
358.084808	112.929703
359.079712	24.446739
359.091888	649.131287
372.10025	82.676376
385.110077	127.023315
413.092224	100.3424
428.115112	3895.0979
429.104248	54.374409
429.139221	65.949692
513.023743	33.571163
513.168518	17.855658
513.204468	13410.102539
513.225586	89.311424
513.239685	12.000839
514.181641	18.192471
514.254517	100.704582
514.313416	15.533576
515.228821	56.298519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223287
PEPMASS=404.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amibegron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cc2c(cc1)CCC(NCC(O)c1cc(Cl)ccc1)C2
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INCHIAUX=RDJQCOBTKKAQAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223287
SCANS=11804
91.054077	2825.742676
91.063141	88.348877
103.053703	422.666901
105.070297	96.613899
115.054756	293.09079
116.062241	1129.118652
118.065872	803.251099
119.067276	168.880478
119.072838	1894.249878
127.030418	120.435883
127.055122	378.619965
127.062271	43.553104
128.055573	117.371025
128.062286	2547.116455
129.069717	6950.044922
129.079956	258.594025
131.048965	489.171082
131.061752	59.32877
131.085281	8092.34375
131.093857	101.744392
137.013885	84.21199
139.031158	194.549881
141.070251	368.611237
144.056686	440.386871
145.065216	964.943542
146.0728	1137.88501
154.041992	3236.210938
155.059586	303.935577
156.037933	191.911316
157.064636	271.273651
157.076263	1826.21875
157.084686	75.843002
159.080612	10157.922852
175.111237	64.936775
187.076996	44.639404
187.111496	204.224564
205.085342	1122.856079
233.117111	11484.264648
386.151459	669.822021
404.165405	155.427429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223288
PEPMASS=460.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenoverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1CCN(Cc2cc3c(cc2)OCO3)CC1)N1c2ccccc2Sc2ccccc21
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INCHIAUX=UBAJTZKNDCEGKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223288
SCANS=11805
51.022785	109.94812
54.034031	45.538654
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58.064915	83.207359
68.049706	188.611908
70.065628	207.997726
77.038612	2982.407715
79.054222	2277.656738
80.061462	64.513474
82.051933	70.018257
83.06031	520.161316
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97.085228	153.120544
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100.091438	13.384851
105.033501	1559.4646
105.043098	132.291016
107.052872	39.805378
108.051483	80.000771
125.07132	288.038879
134.876877	23.231533
134.94429	37.608742
134.99675	59.891193
135.005341	25.333113
135.013214	19.858467
135.031555	173.087967
135.043991	97805.421875
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135.067078	14.601235
135.221848	61.129154
135.381714	58.033504
135.458801	32.229301
135.640671	19.23254
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135.730179	21.720722
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135.850754	66.539276
135.876434	19.019253
135.917984	15.408785
135.955124	17.85021
135.966965	24.32295
136.011307	14.61183
136.01651	34.419521
136.028534	17.716883
136.067215	11.941046
136.073059	43.770901
136.131104	11.070868
136.157761	17.519554
136.176758	14.10766
136.188004	35.30743
136.274429	19.241102
136.293701	21.25272
136.311035	28.070595
136.341278	15.796917
136.396896	19.481314
136.430099	18.419508
137.043121	43.350498
137.150085	11.236001
200.045547	10.489538
200.05188	27.906944
233.128113	2782.782959
233.144699	20.825842
234.157822	10.192651
238.032349	114.497406
239.034592	86.492294
242.065399	37.906631
296.118347	23.85932
324.116455	617.585449
325.129089	51.476753
460.171478	406.541046
461.165894	21.537148
461.174011	77.593605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223290
PEPMASS=417.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DESONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
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INCHIAUX=WBGKWQHBNHJJPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223290
SCANS=11807
43.017895	378.243408
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101.023239	177.62767
105.06987	1501.713379
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107.08551	846.426941
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111.04512	56.116604
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117.05645	53.22823
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120.057816	95.812805
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276.11203	67.309692
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323.160553	55.591808
323.165955	422.940491
341.170074	182.070618
399.216797	240.391403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223291
PEPMASS=335.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Progabide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCN=C(c1ccc(Cl)cc1)c1c(O)ccc(F)c1
INCHI=InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)
INCHIAUX=IBALRBWGSVJPAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223291
SCANS=11808
35.999977	98.983429
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170.05275	77.850433
250.044144	763.157959
252.038986	153.205566
318.069611	494.303345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223292
PEPMASS=432.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1cccc(C2CCCC(NCC(O)c3cc(Cl)ccc3)C2)c1
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INCHIAUX=UPMCSBJEHWPRBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223292
SCANS=11809
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194.072372	652.468079
215.105865	324.702423
414.182465	312.00174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223293
PEPMASS=388.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Droloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1cc(O)ccc1)c1ccccc1
INCHI=InChI=1S/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3
INCHIAUX=ZQZFYGIXNQKOAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223293
SCANS=11810
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133.061142	35.95491
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178.075195	137.565262
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193.100632	98.812202
194.06897	78.799484
194.075012	220.230438
195.082993	27.70393
195.115891	40.4632
196.119614	18.402033
203.087021	39.821815
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207.077393	95.983383
208.085495	135.815674
208.094666	36.726109
209.096924	251.163498
219.079315	39.614422
220.087112	27.875849
221.093872	124.944763
222.104675	71.431747
223.112274	251.043411
224.080643	72.573769
228.095444	60.92086
235.104797	54.472496
236.12059	43.902706
237.091125	342.339417
244.088272	41.107094
249.127563	127.560913
253.100983	29.988098
258.100403	46.623432
259.1138	33.106476
269.097443	49.922535
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270.10434	64.597443
273.127655	45.127029
283.115967	48.43515
285.12561	54.267872
286.098083	32.254814
287.108429	32.393806
298.13858	29.652731
299.142487	41.133545
300.149048	49.45351
301.123352	204.736694
313.122131	10.397667
314.131226	157.744659
314.137268	21.042233
316.145172	239.458282
316.183807	29.585119
343.170135	276.240997
344.206696	12.323258
388.226807	1674.912964
389.219147	68.558929
389.245392	44.590755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223294
PEPMASS=494.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162436 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(-c2ncc(NC(=O)C(F)(F)F)o2)cc1)N1CC(c2cc(Cl)ccc2)OC1=O
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INCHIAUX=HNUAJFARSABQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223294
SCANS=11811
77.038895	182.463684
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139.031921	1121.02002
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152.02594	324.782318
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174.092102	382.579376
180.057785	4689.757812
182.054077	930.837891
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198.032593	76.142654
199.049377	75.802803
214.047806	363.173309
227.080994	246.9729
242.07869	100.612015
255.056976	185.889206
266.074677	67.708817
269.053406	8352.328125
272.07724	62.999226
283.070374	120.984909
297.07077	51.881699
297.08493	11588.757812
298.095581	313.803284
337.111664	75.190567
381.1008	285.587463
407.070831	257.449799
450.105438	178.124329
450.1203	6228.003418
452.519897	40.551373
495.117828	63.116566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223295
PEPMASS=601.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neurokinin antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1
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INCHIAUX=JXDKAWGCUBTYFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223295
SCANS=11812
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153.102417	94.0
155.085617	666.554321
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185.096924	64.0
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186.342621	38.0
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187.84642	31.0
194.081772	47.0
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247.165146	103.0
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279.156525	86.0
316.16806	1215.767822
317.125671	99.0
317.198395	61.0
329.209442	59.0
344.160248	223.933655
344.168457	315.066345
344.4599	97.0
345.170654	161.0
348.168915	142.0
354.187805	87.0
455.263702	95.0
558.09375	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223296
PEPMASS=623.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neurokinin antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CC(=O)N(C)C(Cc2cc3ccccc3cc2)C(=O)NC2CCCCC2NC(=O)c2c[nH]c3ccccc23)cc1
INCHI=InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45)
INCHIAUX=JXDKAWGCUBTYFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223296
SCANS=11813
43.018044	45.158241
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111.043922	71.542542
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323.173218	65.702286
366.148071	200.122177
563.350037	19.368027
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622.367188	27.542414
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624.214111	48.090988
624.327087	104.749786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223297
PEPMASS=492.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159867 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(CN(Cc2cc(F)ccc2)c2ccc(OCc3cc4ccccc4cc3)cc2)cc1
INCHI=InChI=1S/C32H26FNO3/c33-29-7-3-4-24(19-29)21-34(20-23-8-12-27(13-9-23)32(35)36)30-14-16-31(17-15-30)37-22-25-10-11-26-5-1-2-6-28(26)18-25/h1-19H,20-22H2,(H,35,36)
INCHIAUX=QSJFYUMMLTWEOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223297
SCANS=11814
107.049042	307.298126
109.044861	8492.203125
115.05407	103.298126
135.043839	4971.022949
141.070175	11503.808594
141.080399	150.696518
216.082474	3371.177246
242.081589	2579.795166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223298
PEPMASS=471.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=11-Keto-beta-boswellic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C
INCHI=InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)
INCHIAUX=YIMHGPSYDOGBPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223298
SCANS=11815
43.018482	328.879547
55.019981	165.377487
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131.0867	633.576294
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149.09584	1472.072144
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207.139114	371.108307
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211.145416	84.454552
215.180283	501.730927
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219.137985	801.484924
229.122528	370.297607
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229.205414	81.102089
231.209534	110.638954
233.189804	1147.485718
243.210907	412.64566
247.13414	399.94342
247.170868	84.631889
247.205124	222.853378
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255.208984	143.881027
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265.143738	2375.221191
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273.223694	69.07016
275.23761	58.199993
287.23764	327.090302
315.199615	99.086639
333.207428	212.330505
357.241882	277.782288
369.243927	65.418427
395.290436	122.329155
408.332306	201.131668
425.342499	234.915192
435.324097	405.536957
453.336975	1041.224976
471.181061	14.409163
471.263794	50.315189
471.3284	403.487762
471.347534	19914.136719
471.373138	107.862778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223299
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10555271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1
INCHI=InChI=1S/C17H21N3O2/c1-3-22-14-6-7-15(13-5-4-8-19-11-13)16(10-14)20-17(21)9-12(2)18/h4-8,10-12H,3,9,18H2,1-2H3,(H,20,21)
INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223299
SCANS=11816
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229.096161	1332.110474
229.134064	204.49498
239.118179	2858.003906
239.134644	19.019522
240.101425	114.765724
240.114349	41.82439
241.096771	426.569855
257.12854	13966.626953
283.143066	185.661163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223300
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
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INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223300
SCANS=11817
44.04446	31.211121
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103.053513	5156.976562
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223.094589	47.325768
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282.125031	118.621925
286.109131	331.636169
297.131439	78.576866
297.139069	230.500961
298.155487	521.121582
305.139282	99.819077
312.168915	120.623665
325.165741	918.346008
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382.127289	104.231163
397.14502	65.791901
435.158905	56.165947
451.189178	7667.655762
451.211945	51.656349
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463.189301	77.943436
465.20578	4724.963867
467.229889	22.889214
480.215698	4564.113281
482.216278	70.205383
508.221863	5736.205078
508.25351	65.452164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223301
PEPMASS=552.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saredutant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1
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INCHIAUX=PGKXDIMONUAMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223301
SCANS=11818
42.029255	475.630493
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103.053024	839.433533
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334.076172	4222.033691
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345.09494	60.102436
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358.11264	5797.214355
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493.181152	5423.691406
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495.202698	87.863281
552.217834	1009.176697
553.216797	183.642853
554.214905	780.456238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223302
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JXZYSNWHGBGZAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223302
SCANS=11819
41.033314	56.678337
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71.046814	27.871262
77.037758	77.054916
115.054413	51.873692
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233.107147	89.331825
235.086792	60.426994
235.121765	153.796478
239.116943	86.422127
249.139191	354.308685
253.13237	189.739227
262.1091	65.075577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223303
PEPMASS=307.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10506031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1
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INCHIAUX=RQEQDAFOHWDQKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223303
SCANS=11820
37.997234	89.539604
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233.864151	30.685858
234.390457	18.356688
234.658752	39.598572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223304
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223304
SCANS=11821
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416.889801	22.336142
417.132416	307.729218
474.170563	1847.35437
475.194061	28.254412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223305
PEPMASS=362.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=532959-63-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O
INCHI=InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)
INCHIAUX=YZOQZEXYFLXNKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223305
SCANS=11822
42.028545	243.782257
43.036999	819.531921
44.045113	272.761108
55.05098	1073.549194
70.062851	19529.6875
70.071838	85.258194
71.077263	91.398842
71.082886	116.285164
72.06736	122.416191
72.07901	2733.594482
78.983261	1171.286499
84.0793	111.385353
86.094772	191.689804
96.010651	933.495239
108.01062	9704.058594
108.02108	258.672455
110.007851	84.9711
114.033188	1842.279541
131.061081	1405.32373
141.009323	41.483616
141.04451	3342.693359
144.069183	173.789993
145.075409	161.10788
150.058289	3852.11084
157.065582	252.235092
158.070358	742.138306
158.786362	22.042387
159.05481	81.672447
159.076187	155.273605
167.05957	102.383423
169.074203	583.821655
170.081177	293.755341
180.057251	66.231224
181.063065	66.658966
184.074875	1148.103516
185.074753	83.583809
186.102158	199.647415
196.087448	1453.376099
197.082016	4573.98877
197.096451	167.456802
198.090347	4874.666016
199.357056	20.37187
208.087128	91.242775
210.088867	89.285164
211.097656	9485.94043
211.116684	135.587677
212.121979	143.660904
213.050888	83.341034
213.089859	99.329483
213.113663	60365.878906
213.130234	413.472382
213.53833	62.534069
213.547073	59.799282
213.61348	17.62813
214.1707	28.556839
214.274139	24.184969
214.646744	47.314064
214.6577	10.585742
214.786575	12.757226
225.1138	16802.023438
227.236618	32.799614
237.114441	331.742798
239.129196	10306.068359
240.161346	78.084778
253.144608	8528.211914
254.140442	2136.909668
255.155197	92.341034
255.716431	18.971098
267.160645	699.945129
268.155884	167.820786
282.17041	1058.487915
283.187714	65.356453
284.189911	359.359558
307.12088	180.391159
334.132233	134.474548
335.134888	82.699417
362.057739	84.853363
362.08844	97.683998
362.131866	473.764252
362.165009	208051.90625
362.1875	13118.185547
362.433716	45.100193
362.45578	22.828516
362.475464	51.042389
362.526306	35.857418
362.566925	35.198452
362.657898	11.0
362.717957	306.516388
362.729126	603.003845
363.352539	34.500965
363.491119	33.955677
363.521576	23.129097
363.584961	17.85742
363.659332	44.158001
363.704712	47.198452
364.270081	24.013485
364.37674	18.100193
364.790588	35.913292
364.871582	20.543354
364.915344	17.62813
365.414825	10.828516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223306
PEPMASS=464.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1
INCHI=InChI=1S/C26H37N7O/c1-3-12-29-25-22-9-8-21(18-23(22)30-26(27-2)31-25)33-16-11-20(19-33)7-10-24(34)28-13-17-32-14-5-4-6-15-32/h8-9,11,16,18-19H,3-7,10,12-15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31)
INCHIAUX=USAVJXBLQJXTSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223306
SCANS=11823
55.050903	366.597656
56.045769	182.732773
69.066376	110.952797
86.094543	144.338409
98.096001	123.41758
112.111687	3342.724365
169.069244	173.78479
169.07634	185.963593
181.074524	62.629993
196.084976	198.071182
210.102966	162.661957
294.171356	9581.507812
308.184174	79.992012
336.181366	291.887878
379.223755	9170.93457
464.312714	3114.562744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223307
PEPMASS=412.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2567730 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1nc(-c2cn(CC3(F)CCOCC3)c(C(C)(C)C)n2)cnc1
INCHI=InChI=1S/C20H28FN5O2/c1-19(2,3)18-24-16(12-26(18)13-20(21)6-8-28-9-7-20)14-10-22-11-15(23-14)17(27)25(4)5/h10-12H,6-9,13H2,1-5H3
INCHIAUX=HJELJNZAIGIJPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223307
SCANS=11824
362.197327	825.329102
392.205139	3193.674316
392.244324	18.507454
412.193115	78.973389
412.212006	5818.272461
412.233063	42.756325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223308
PEPMASS=390.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2567730 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1nc(-c2cn(CC3(F)CCOCC3)c(C(C)(C)C)n2)cnc1
INCHI=InChI=1S/C20H28FN5O2/c1-19(2,3)18-24-16(12-26(18)13-20(21)6-8-28-9-7-20)14-10-22-11-15(23-14)17(27)25(4)5/h10-12H,6-9,13H2,1-5H3
INCHIAUX=HJELJNZAIGIJPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223308
SCANS=11825
39.017876	1534.434204
41.033482	1766.311157
43.013199	453.436371
47.025455	472.776703
53.035175	664.460754
55.014225	148.915848
55.050648	813.626465
57.066811	5285.744141
59.026127	8685.286133
59.033936	88.898338
61.041904	1847.721069
65.036125	618.481079
66.031883	76.504166
67.051865	8839.743164
67.060738	91.380791
69.031128	415.040527
69.067513	4560.437988
72.042259	166.80809
73.042534	3095.312012
77.036591	720.031189
79.05262	2083.017822
80.047806	152.7229
82.064423	139.596191
83.047844	1537.141357
87.059013	8493.53125
87.067856	78.576317
89.038506	5285.678223
91.028412	133.778305
92.0476	220.72702
93.043465	198.959488
93.05616	74.181778
94.039902	87.425621
95.048378	452.936737
97.063828	2923.189453
99.058792	571.052612
103.05407	635.217102
104.04808	123.971588
105.04406	2423.300537
107.059753	145.868668
108.053406	93.628372
115.054207	585.100769
117.057922	204.602402
117.065208	144.022446
117.071075	2717.476807
118.03904	1318.139893
118.065376	90.06514
120.054771	567.780518
123.033943	171.731201
123.044563	97.41748
124.07637	206.807068
128.048248	218.416656
130.039474	391.818878
131.059235	140.916031
132.055237	1640.010742
132.080734	188.371552
133.039093	225.018158
133.075256	167.284378
137.061783	77.340057
142.053375	253.928772
142.068939	99.63916
143.059616	703.601135
145.051468	2298.595703
145.063675	263.800964
146.035492	363.65506
146.071533	380.012024
149.106781	238.8871
155.059219	76.918861
156.058044	173.411179
156.068069	125.55584
157.050674	216.951416
157.076019	1742.304321
158.05545	177.44342
158.075806	122.866173
160.051666	178.725159
160.094437	76.957375
162.046417	97.182991
170.072205	85.141457
171.066315	120.339249
172.076248	311.179291
174.102753	820.12146
176.079651	196.7686
184.08548	1155.199219
186.089218	504.815674
188.104736	212.175293
191.093048	133.920853
196.073639	197.291428
196.091934	107.165894
201.113403	4213.712891
203.092758	245.867645
205.108353	174.747681
207.092636	475.540314
211.09613	156.954636
215.12529	86.317955
219.121216	111.177422
224.080917	115.139679
234.101486	138.63031
241.108536	232.269928
241.116058	185.325668
245.13063	125.255989
257.139313	441.458221
261.114166	2483.570312
267.163422	93.144539
270.158752	114.942719
274.165527	2935.990234
290.165894	1611.333496
297.170471	934.317627
314.15918	324.909058
317.163849	175.79921
317.177399	19184.230469
317.197021	186.992783
319.194122	306.213287
332.153351	453.674713
334.156738	130.251968
334.168335	339.325104
335.187714	313.119354
340.213196	80.848923
347.190216	461.645538
347.213074	87.498131
360.219086	87.567001
370.224304	4778.994141
390.185791	90.404358
390.205414	120.593353
390.231018	78537.617188
390.253326	2070.10376
391.630371	86.358887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223309
PEPMASS=522.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EVODENOSON [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1
INCHI=InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)
INCHIAUX=SQJXTUJMBYVDBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223309
SCANS=11826
337.136108	200.655655
337.143616	50.65966
522.206665	2675.14209
524.134827	17.296982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223310
PEPMASS=425.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eprosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=OROAFUQRIXKEMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223310
SCANS=11827
51.019207	270.869385
53.035145	2745.501221
57.066837	533.437683
63.023132	103.656631
65.036354	148.411514
67.051964	442.068115
68.047096	452.494324
70.028564	132.864761
77.036331	3031.932373
78.032387	4100.155762
78.040253	357.972473
79.052368	2017.812256
80.047913	12912.203125
81.069077	100.185524
82.027283	119.068405
84.079277	3518.91748
89.036407	187.980682
91.053246	809.507629
92.048698	164.482239
95.011757	104.686241
95.058243	229.569138
96.043182	770.625183
96.079254	329.965179
97.009453	19245.845703
99.00576	426.154999
106.027985	5778.882812
107.048393	86374.320312
107.060867	2067.626465
107.348022	167.618408
107.355972	126.02816
110.990204	423.695221
115.051971	241.906158
117.055542	180.22403
117.06842	264.511505
118.051369	315.661041
119.059692	1984.964722
120.067673	3990.020996
121.009987	1349.079102
122.084885	126.615501
123.089249	160.647568
124.038818	4458.070312
128.061478	364.991516
129.070297	221.034424
130.06485	514.590759
130.071228	141.938538
132.066498	287.767883
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133.026184	129.854431
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135.043671	80183.898438
135.057571	1122.910889
137.106873	890.672302
141.068909	337.727631
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147.05513	194.1492
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152.06189	137.705322
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153.103104	731.455322
154.077454	302.666595
156.067993	247.488342
160.020996	506.193146
161.02887	1418.241333
161.106842	824.644836
162.036728	1777.928101
163.051239	112.745346
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170.095352	129.473495
172.03389	103.982437
174.037384	903.741577
175.124985	209.430649
177.10202	709.235779
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183.08963	267.528595
184.035141	143.367218
185.041794	335.692627
186.052872	103.585022
189.100998	733.241455
191.118042	143.463531
196.072449	313.48053
200.055603	140.878189
201.048172	2747.539795
205.09436	208.108047
206.10527	262.606262
207.112686	28382.525391
211.055084	126.723251
212.129135	189.995316
213.035522	103.757919
213.139511	222.595764
214.087234	116.488441
225.139801	306.80777
231.048737	332.172089
240.06955	262.220154
243.094559	433.44873
244.102966	3867.350098
246.098953	114.661057
254.103378	110.118004
257.12735	102.904045
258.135895	102.266525
269.128357	163.582703
271.088715	114.461159
271.142151	128.34462
272.097565	5387.276367
278.065125	127.194626
289.101624	143.144165
290.108978	582.540588
291.116852	1484.224731
295.137512	334.773499
296.072906	509.176453
297.160522	2093.922852
323.139618	391.008087
333.134399	143.450668
333.14328	196.653946
341.149994	8426.981445
361.133698	694.411255
379.148041	2767.5271
379.164398	121.635902
389.132233	367.006989
407.142548	2889.613281
407.165466	110.854996
425.121338	106.83773
425.152618	5919.860352
425.178497	158.444473
427.166351	139.697281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223311
PEPMASS=394.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baricitinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1
INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223311
SCANS=11828
79.019394	150.274185
238.104767	136.919495
281.053497	263.967163
394.09787	525.886108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223312
PEPMASS=459.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9GAQ074U93 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1
INCHI=InChI=1S/C18H20F4N2O6/c1-28-9-4-2-8(3-5-9)6-10-15(18(20,21)22)23-24-16(10)30-17-14(27)13(26)12(19)11(7-25)29-17/h2-5,11-14,17,25-27H,6-7H2,1H3,(H,23,24)
INCHIAUX=IBAUCRODUSTJQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223312
SCANS=11829
98.113106	11.0
127.525055	11.0
142.686142	11.0
153.055222	87.0
173.098511	11.0
199.217361	11.0
273.365723	11.0
289.617249	11.0
295.068573	140.0
380.482513	11.0
438.545685	11.0
459.117615	80.0
556.242004	11.0
765.255493	11.0
770.268738	11.0
1073.172241	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223313
PEPMASS=437.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9GAQ074U93 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1
INCHI=InChI=1S/C18H20F4N2O6/c1-28-9-4-2-8(3-5-9)6-10-15(18(20,21)22)23-24-16(10)30-17-14(27)13(26)12(19)11(7-25)29-17/h2-5,11-14,17,25-27H,6-7H2,1H3,(H,23,24)
INCHIAUX=IBAUCRODUSTJQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223313
SCANS=11830
23.198877	11.0
34.514294	11.0
37.070396	49.0
39.017891	208.0
39.345345	116.0
53.034916	250.0
54.395676	56.0
55.013756	58.0
57.030003	105.0
57.341221	11.0
61.004341	91.0
62.978096	65.0
69.011612	158.0
72.02108	231.0
73.043915	262.0
77.036583	774.0
79.055954	96.0
81.031403	388.0
81.068459	14.0
89.018326	89.0
90.013969	12.0
90.880348	109.0
91.05262	47.0
94.040657	3324.0
94.054977	11.0
94.63623	20.0
96.608284	121.0
96.898735	20.0
100.045448	89.0
101.0392	101.0
103.017532	148.0
107.049599	148.0
109.028214	136.0
109.054459	113.0
109.063873	11787.592773
109.07193	249.407059
109.662178	33.0
109.737846	40.0
109.951843	27.0
110.170998	27.0
110.565353	38.0
117.02533	1086.762817
117.029831	337.259399
117.07457	63.0
121.065331	476.0
122.15023	44.0
123.078941	98.0
127.037773	104.0
129.033539	90.0
130.034576	151.0
137.03241	89.0
138.017059	168.0
144.931213	15.0
144.938782	84.0
145.020294	10217.597656
145.031601	116.215187
145.088196	59.0
145.126038	30.0
145.141174	59.0
145.684738	39.0
145.732132	83.0
145.754883	24.0
145.969238	14.0
146.041351	14.0
148.046814	87.0
156.17601	11.0
164.937698	37.0
165.014359	70.0
165.026474	23344.0
165.035889	228.0
165.042572	128.0
165.10112	12.0
165.513062	15.0
165.674759	24.0
165.794052	23.0
165.963959	30.0
166.085388	25.0
166.133972	26.0
166.233185	11.0
166.370911	13.0
167.474792	35.0
183.042343	139.0
191.10614	82.0
273.084473	5119.295898
273.095367	172.990204
273.108704	98.0
273.924316	29.0
273.986694	119.0
274.303955	39.0
274.592773	56.0
275.775604	32.0
353.516022	11.0
367.543549	11.0
380.200714	118.0
646.951538	11.0
963.74939	11.0
1181.792847	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223314
PEPMASS=456.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223314
SCANS=11831
112.048744	87.64283
134.032822	217.609848
207.10144	38.844742
255.042786	54.480045
310.121155	48.579494
398.179016	16.457764
436.125946	596.411255
436.140991	32.913994
456.131073	200.480209
458.132111	27.697338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223315
PEPMASS=414.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223315
SCANS=11832
41.033314	79.18634
63.022785	72.481323
65.036201	1260.868042
68.046837	177.12822
79.053047	385.609039
80.047592	257.131531
82.064384	197.365799
91.043098	74.084206
91.053024	50388.613281
91.064796	610.866028
91.330101	60.351524
91.336105	49.99868
91.471252	42.216671
91.688782	28.473213
91.741623	26.52387
91.858788	32.101284
91.945053	28.243265
91.954018	18.490221
92.046432	68.796028
95.058884	325.626678
106.064163	1262.455566
110.060036	140.756348
116.046982	18.557259
117.058678	69.510292
120.054123	47.04192
121.063034	27.581612
123.054573	400.571777
123.074944	77.85833
129.055466	79.492928
130.064804	1282.822876
132.080261	241.474258
137.071091	261.796295
141.071396	100.428787
144.080124	255.320007
150.0672	138.287537
151.073914	57.261772
156.069336	110.928818
156.079742	44.420013
157.075897	497.958008
158.058929	151.55835
168.0811	570.478638
173.07045	70.06321
173.091705	26.447411
183.05722	16.519268
185.107864	160.636536
197.083252	105.975174
203.083527	57.55426
204.087311	35.814171
220.113739	54.226448
222.127884	136.022324
234.100571	60.24229
236.120056	47.964844
245.106339	246.33728
247.121628	127.368324
249.111115	169.471848
249.116837	100.807938
250.121063	479.80954
278.115265	255.77179
279.124512	1301.561157
280.131989	5449.722656
280.14563	96.682472
292.11908	16.292019
293.139191	510.95105
307.118134	304.941528
322.122986	58.161171
322.132141	143.671524
323.138702	601.041138
339.158325	601.027222
341.175781	6793.561035
367.154877	1419.631714
368.145477	83.84449
369.170471	1550.923828
371.186493	15461.192383
372.910614	11.03394
373.780518	15.060686
384.181244	1694.561523
384.205963	20.538517
397.126312	41.061783
397.16626	19010.673828
397.190216	144.654907
397.224518	20.77726
398.226562	18.112082
414.193085	3793.261963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223316
PEPMASS=436.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223316
SCANS=11833
81.069283	34.343922
97.063683	27.326767
206.094589	16.861719
436.164246	29.841629
436.170532	20.75902
436.175842	110.150482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223317
PEPMASS=487.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bexagliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(c2cc(Cc3ccc(OCCOC4CC4)cc3)c(Cl)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C24H29ClO7/c25-19-8-3-15(24-23(29)22(28)21(27)20(13-26)32-24)12-16(19)11-14-1-4-17(5-2-14)30-9-10-31-18-6-7-18/h1-5,8,12,18,20-24,26-29H,6-7,9-11,13H2
INCHIAUX=BTCRKOKVYTVOLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223317
SCANS=11834
43.012863	47.797176
81.066353	29.936216
487.134399	83.277054
487.150024	319.453979
489.128113	33.099339
489.156219	94.922905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223318
PEPMASS=492.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223318
SCANS=11835
43.013412	46.13858
114.033424	61.862949
160.043488	31.852257
161.0439	39.731274
182.02533	278.558838
314.995361	74.232933
332.973907	79.39814
332.983459	72.544685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223319
PEPMASS=470.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223319
SCANS=11836
43.013115	338.036682
53.035591	139.328842
70.064644	53.210648
87.02504	639.467712
96.044083	109.211266
114.036591	7174.94873
114.047462	89.995476
116.069939	31.159309
126.054688	43.813473
142.031998	283.825195
155.067047	45.039925
160.042572	4794.901855
161.040054	160.076981
162.00946	68.334
183.972031	134.95018
195.97438	113.863197
197.969604	158.699173
197.98645	771.012878
199.984314	302.506287
211.965744	1606.492554
213.962097	337.396942
225.000229	97.756012
239.998901	661.253174
240.994705	110.173798
241.994476	297.715485
253.977066	185.719589
255.008667	53.677265
255.995895	271.995331
264.993866	44.653183
267.006866	232.591339
270.982971	48.489468
310.998718	1464.543579
312.994568	582.665588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223320
PEPMASS=410.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1
INCHI=InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27)
INCHIAUX=OMGXSVMUPGUWHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223320
SCANS=11837
24.419437	11.0
25.556732	11.0
62.05904	11.0
62.979343	102.0
77.037025	75.0
77.830376	51.0
79.053162	265.0
81.069878	140.0
91.05262	121.0
92.281212	23.0
94.040573	529.0
109.065941	105.0
122.036041	1729.625488
122.044365	76.0
122.0513	114.0
136.951523	124.0
137.05954	13151.310547
137.071014	71.0
137.181366	40.0
137.385635	12.0
137.562424	30.0
137.684021	33.0
137.825974	37.0
138.207916	35.0
138.226379	51.0
138.296555	15.0
138.451752	24.0
138.479477	56.0
140.816193	26.0
164.143921	72.0
165.097076	106.0
173.603073	11.0
195.064987	115.0
200.11618	77.0
204.00975	42.0
204.123901	454.119415
205.122055	3176.036377
205.3647	74.0
206.135178	89.0
206.387817	40.0
208.629913	24.0
218.139816	356.0
220.154861	116.0
287.301849	11.0
305.857147	116.0
410.256439	718.0
410.292694	49.0
411.868988	31.0
781.046448	12.0
928.964844	11.0
1093.019165	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223321
PEPMASS=573.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Usistapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
INCHI=InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)
INCHIAUX=WSYALRNYQFNNGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223321
SCANS=11838
42.028534	217.538116
44.045662	100.240807
50.013527	59.146641
51.019505	92.563484
55.051525	71.736359
56.046383	2488.375488
57.054749	311.127228
65.035744	186.352127
68.047646	1187.212036
77.036766	4308.249512
77.044968	36.504536
78.044624	59.940334
82.063499	1188.132324
83.066017	47.273003
83.071548	1936.485718
91.052872	14644.100586
91.064636	209.64679
93.068878	2352.298828
93.075279	60.516441
93.081017	96.550026
95.048645	81.40554
103.052605	37.879189
103.810951	40.54467
105.032806	521.516357
105.043869	83.882263
106.036163	33.734097
115.050529	118.642921
118.064682	580.865356
119.060188	94.574234
119.073059	38.149441
119.793968	41.647472
120.081154	487.017487
120.08918	47.355755
120.982674	30.57082
120.994087	72.673996
121.037437	44.589531
121.043579	53.982697
121.052299	74.272835
121.06456	141880.75
121.077812	4405.700195
121.159615	58.44482
121.170074	31.312717
121.202629	33.189911
121.38385	265.356537
121.390869	336.192047
122.010574	48.854858
122.027557	38.640572
122.08532	38.560619
123.010925	35.125004
123.075294	129.247589
128.061737	75.732933
130.069305	40.146778
130.07756	52.509136
134.037048	86.763985
144.079727	41.432091
146.060104	165.007889
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159.114334	42.884506
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201.050034	456.5047
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221.054703	103.85125
229.04599	46.72303
230.118744	81.966454
232.133575	382.787567
233.136047	54.170834
236.144196	35.350464
249.038116	128.40741
249.052322	12014.196289
249.063019	111.95607
249.093552	29.945913
291.148132	33.925243
293.164246	37.2262
307.181091	32.995251
342.107452	174.380371
342.115234	57.553516
368.125397	10851.72168
368.145996	40.506516
370.126495	35.082813
370.136902	82.385948
380.126709	34.338078
381.132721	61.334736
382.141113	75.389366
383.141907	65.125252
394.140381	321.328461
395.148041	179.80011
395.151886	90.927101
396.156616	34.964928
423.168121	1639.332275
424.17627	60.688507
430.141327	49.24818
458.171509	92.443855
459.181427	162.323898
470.168335	72.074852
473.200623	31.835636
513.2146	13098.119141
513.241089	130.838455
513.259705	34.471859
515.215027	186.8302
573.020691	32.685749
573.109497	32.705585
573.235413	25114.519531
573.25769	92.763206
573.266785	139.389191
575.124268	40.192516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223322
PEPMASS=425.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-57698 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O
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INCHIAUX=BFNAFTJCDGWFMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223322
SCANS=11839
39.017815	392.053772
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83.091621	106.913307
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85.114929	56.473652
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91.052559	230.404022
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105.0317	273.681396
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120.034447	67.069069
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161.01152	38.304634
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161.689987	65.018616
161.716873	33.148502
161.802414	38.298183
161.861984	26.144379
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162.22583	64.503906
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162.550842	40.735558
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164.050842	329.059204
168.064011	85.898567
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178.066391	7874.452637
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200.109924	84.032578
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219.130264	90.038177
220.133438	1439.824097
224.087204	2662.638672
227.099594	285.92865
228.082977	82.145004
228.121262	82.694206
234.070724	100.224022
235.081024	58.2216
242.135742	644.115845
248.130234	192.801544
249.084198	152.244095
251.097031	907.316956
252.082031	6174.753906
252.103058	214.119492
252.118576	238.826385
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267.094116	1178.866699
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269.108734	94693.054688
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271.377625	28.296808
278.085663	2397.56958
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305.109985	66.172516
337.171875	1587.867554
360.126007	68.566116
361.171539	4220.900391
371.153564	78.237251
379.136169	133.20137
379.181946	76401.242188
379.205261	1868.954346
379.364929	49.848209
379.478333	26.71398
379.74762	90.426476
380.543304	71.760719
380.853302	67.42511
381.273315	68.071922
381.561066	36.683102
390.170776	274.278595
407.176392	7583.166016
425.186798	1965.403076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223323
PEPMASS=341.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEDROGESTONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3
INCHIAUX=HCFSGRMEEXUOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223323
SCANS=11840
39.017906	473.606964
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223.147156	200.14064
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297.22113	980.928162
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308.210266	186.091385
323.236206	1785.53186
341.233582	230.222275
341.247772	11898.787109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223324
PEPMASS=567.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4134195 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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INCHIAUX=ONQLQNSIWJUKOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223324
SCANS=11841
42.029037	162.406174
42.032166	108.478645
84.042862	542.946228
110.06842	36.442902
123.079445	93.970947
139.076233	53.428223
212.102875	58.061287
224.117874	54.978001
225.110092	90.212646
226.134445	123.080673
227.044861	45.746105
239.128464	122.092964
243.134125	139.336914
253.14357	56.438923
255.059891	1243.391846
267.122406	78.482834
269.133179	117.118423
269.141144	144.244446
272.139191	485.539246
283.156677	452.924194
284.162262	914.420166
285.160248	48.760971
286.154327	165.277985
296.086517	145.740417
297.136902	62.129574
311.148865	181.440918
338.097076	317.863129
450.158722	10.274282
523.194275	355.9776
547.210571	74.368629
567.218933	14890.773438
567.240784	161.584167
567.251709	45.21809
568.261597	13.132903
568.38324	26.080933
568.891052	27.302908
569.652344	27.594696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223325
PEPMASS=353.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=220619-73-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O
INCHI=InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)
INCHIAUX=BOOOLEGQBVUTKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223325
SCANS=11842
55.050877	856.094055
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81.067398	268.95575
183.116257	1863.187134
197.132477	372.41983
215.177963	149.796661
223.147583	434.665649
238.166733	164.279709
253.195587	715.4646
265.159943	277.112549
283.169159	765.973816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223326
PEPMASS=300.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10555271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cc(NC(=O)CC(C)N)c(-c2cnccc2)cc1
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INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223326
SCANS=11843
42.036404	97.40583
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44.0518	4439.66748
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80.05127	111.388855
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239.118134	1628.859863
241.098145	316.273712
241.105118	58.650585
257.12854	7744.980957
258.193604	39.407913
283.143829	333.800903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223327
PEPMASS=362.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=532959-63-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(c3ccccc3nc2N)n1CCCCNS(C)(=O)=O
INCHI=InChI=1S/C17H23N5O2S/c1-3-14-21-15-16(12-8-4-5-9-13(12)20-17(15)18)22(14)11-7-6-10-19-25(2,23)24/h4-5,8-9,19H,3,6-7,10-11H2,1-2H3,(H2,18,20)
INCHIAUX=YZOQZEXYFLXNKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223327
SCANS=11844
55.054836	206.385254
68.050308	85.841248
70.066223	5641.403809
72.081268	364.188629
78.984795	448.850891
108.011604	2496.933838
114.033813	401.801392
131.060059	369.302887
150.058472	1147.59021
184.075623	156.999008
196.083389	93.876122
197.082809	931.137878
211.097549	1515.404297
213.113281	16149.272461
213.12854	105.227501
214.097473	224.043503
214.13092	76.636002
225.113617	4405.865234
239.130035	2867.714844
253.144089	1953.736328
254.138168	354.771362
267.163361	213.615738
282.176483	98.227501
284.182709	102.727997
362.041962	32.534374
362.165192	65575.71875
362.187531	949.023926
363.662048	43.863499
364.404449	16.829624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223328
PEPMASS=464.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1
INCHI=InChI=1S/C26H37N7O/c1-3-12-29-25-22-9-8-21(18-23(22)30-26(27-2)31-25)33-16-11-20(19-33)7-10-24(34)28-13-17-32-14-5-4-6-15-32/h8-9,11,16,18-19H,3-7,10,12-15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31)
INCHIAUX=USAVJXBLQJXTSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223328
SCANS=11845
56.051636	32.935467
69.070465	14.775909
86.096878	26.445107
112.112488	163.720795
112.11657	11.275912
154.065002	12.655092
196.087753	13.506845
294.167969	41.85186
294.17218	383.249603
294.178802	17.00849
379.215118	55.567215
379.224396	413.74826
458.091309	47.843628
464.313538	79.308571
464.318451	10.913926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223329
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36)
INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223329
SCANS=11846
55.056168	168.999451
56.05125	245.793884
67.042282	198.54538
67.055084	108.074921
69.069817	55.148445
77.039223	743.013672
82.065895	6822.923828
82.075806	150.909393
84.045212	322.259186
84.081215	762.157471
84.092377	44.027382
95.050125	46.682438
102.046898	56.603596
103.054497	2696.478516
103.063217	171.967667
104.055656	94.580658
110.056976	63.610813
132.067627	88.542305
133.0737	35.496265
138.917465	87.764374
139.006104	25.907505
139.018509	33.764801
139.030777	63651.273438
139.044998	630.869629
139.053467	16.779842
139.372986	68.515015
139.380478	47.003708
139.628174	17.727345
139.669006	35.938076
139.730026	18.758253
140.102631	55.761677
140.262985	20.192434
140.289413	24.974583
140.33992	19.129644
140.501205	10.194853
140.631241	25.336361
141.001968	59.061558
141.028046	9818.147461
141.042984	80.054955
148.085999	439.287964
153.044632	126.368202
161.071259	67.846642
166.043259	52.191021
168.056412	132.909958
186.104263	199.115219
194.071259	54.769775
200.117676	111.950668
220.088898	2545.403809
220.098038	88.5383
222.085831	522.563599
222.104462	3203.713135
222.1138	169.182968
224.101318	586.104431
259.116882	29.87429
271.100342	61.378719
286.111267	57.162552
297.136597	87.872383
298.154785	395.852325
311.155457	88.696022
312.170044	77.774895
325.164917	634.879639
339.159302	31.875633
366.097748	34.1115
382.12796	65.927399
451.158295	124.031113
451.190247	5321.496582
451.222198	115.483696
452.212616	95.439545
452.218048	70.421936
453.209808	177.752411
464.19397	83.440018
465.205933	3363.241943
466.193054	104.867889
466.213104	286.180664
467.217316	88.939651
480.215454	3124.496094
481.942505	17.727345
508.222809	3745.411133
508.246521	52.985474
508.275208	21.017912
509.243042	19.022293
510.022339	19.749937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223330
PEPMASS=552.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saredutant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1
INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
INCHIAUX=PGKXDIMONUAMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223330
SCANS=11847
42.036285	179.373962
44.052074	575.771484
50.017628	41.224506
51.024574	99.896126
56.051823	176.404373
58.029613	52.24464
58.067528	62.289883
60.045673	131.911865
68.049919	49.999626
69.05835	41.054916
70.066162	914.371399
77.039276	2588.776611
77.045769	67.587601
82.065849	83.304802
83.076653	76.309052
84.081375	159.012939
91.054779	412.318542
94.065338	1792.582642
94.076767	38.33934
95.049149	130.960831
95.06929	43.567848
103.054642	354.439606
104.957146	34.253922
105.01683	73.535416
105.033752	34558.308594
105.04612	537.223511
106.039566	44.686443
112.07608	176.623901
117.071609	93.182205
118.065521	209.305756
120.079361	41.246719
121.090012	62.249271
127.055359	37.159359
128.06369	56.55891
129.069672	212.224411
131.085159	563.100159
132.079681	63.199039
134.059006	138.227493
136.075531	350.887604
143.085464	178.911942
148.07431	282.790588
155.085617	54.690681
158.097168	59.049213
158.976089	431.285858
160.11171	35.662598
160.973984	204.45903
162.092087	38.542679
162.12886	33.951321
163.031723	229.412338
164.039078	489.662048
165.028244	82.426262
166.034882	55.219574
172.112686	71.412727
172.954056	75.435234
174.12767	1316.901123
176.037033	68.566933
184.990555	45.514462
190.122696	1253.190796
191.12236	70.534325
193.066437	50.89817
199.007156	387.000153
201.004929	141.302689
211.008148	30.546482
226.01738	52.129089
228.034027	6438.487305
228.043503	51.270367
228.052338	30.898857
228.059418	33.942806
230.03096	4214.615234
230.049469	268.241699
231.026901	38.688488
232.044739	85.802788
240.036774	95.03894
242.030502	51.036488
242.041428	46.115822
242.049088	81.478638
254.050629	282.461426
256.041595	162.778427
291.033508	53.803173
292.169525	200.477921
304.056488	45.197529
304.065369	1470.323486
306.044739	737.182007
306.061981	769.82605
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308.041504	446.057434
318.035675	36.094112
318.044006	116.917679
320.045837	42.610836
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320.079224	40.796925
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322.057312	1311.591431
322.067902	96.628983
332.060638	954.216797
333.055878	63.889496
334.056366	617.962891
334.076508	2562.963135
336.072937	1342.84668
337.068573	33.586178
338.071991	122.979607
345.091705	70.035568
347.092896	65.573883
358.112366	3509.010986
358.133118	44.011757
360.110229	2125.857178
360.12796	34.359699
363.102692	8419.045898
363.124023	62.06406
365.099792	5247.779785
375.101105	38.630638
377.102417	37.396458
391.116638	32.449684
417.141052	37.554031
417.15097	131.101974
418.143158	47.903984
419.144531	40.084091
462.13739	253.580597
462.142609	46.255459
464.136597	119.615425
493.162689	69.373398
493.181305	3729.747314
495.151215	40.949802
495.160828	36.849403
495.178833	2928.817139
495.196045	55.128597
495.207916	67.817635
496.1651	51.739571
496.184418	69.286568
552.218262	531.633118
552.222351	146.182388
553.22467	127.004753
554.211792	339.992096
554.228516	63.786095
556.208008	32.841026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223331
PEPMASS=591.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecimibide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1
INCHI=InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
INCHIAUX=TVXOXGBTADZYCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223331
SCANS=11848
39.026653	76.083771
41.041656	152.148834
43.056976	54.573925
44.052444	942.49939
44.057579	49.893723
55.055695	82.370308
57.071831	1667.175537
69.071472	1698.056396
69.077438	47.585876
73.063904	42.722477
84.082039	115.672356
86.097298	6243.876953
86.110504	54.140648
95.08535	36.807938
100.11425	98.291916
101.04229	352.194763
112.076118	135.559326
116.143898	385.027039
121.102081	90.349045
124.086166	86.082619
128.030685	60.867592
128.144363	1625.150513
130.046661	256.615662
142.047333	62.544483
156.025818	94.223999
167.087753	131.584595
168.175491	243.126526
184.194885	89.811996
184.206116	47709.945312
184.222794	523.034363
184.253891	10.340662
184.600937	19.224878
184.609726	17.087761
184.877899	21.099451
184.951447	17.527109
185.149292	14.812807
185.193588	45.270378
185.406113	24.077452
185.45047	11.404541
185.674759	25.744839
185.694016	17.074253
185.76355	16.407299
185.851562	11.118528
186.478226	22.509819
193.089325	124.365349
194.096619	274.003784
221.105896	358.498993
252.070908	163.762314
253.079376	1124.350952
321.141937	2544.620605
323.13208	18.024639
339.224945	629.150146
364.148193	196.651779
365.15387	73.883919
436.276764	660.265137
437.269073	40.537678
462.258087	57.396446
591.411011	174.227951
592.394226	19.347651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223332
PEPMASS=567.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4134195 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C28H28F6N4O2/c1-17-7-5-6-8-21(17)23-22(16-35-25(36-23)38-9-11-40-12-10-38)37(4)24(39)26(2,3)18-13-19(27(29,30)31)15-20(14-18)28(32,33)34/h5-8,13-16H,9-12H2,1-4H3
INCHIAUX=ONQLQNSIWJUKOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223332
SCANS=11849
42.038597	89.945312
81.05616	16.099096
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121.102638	115.038452
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239.127914	205.859528
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244.144913	43.882015
253.10524	132.057816
255.059998	1508.298584
269.139984	563.400269
272.137787	378.212799
283.147736	22.246222
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287.160126	24.464031
296.089294	154.801483
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311.150055	198.145218
338.097046	483.414337
519.221436	13.286381
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547.214966	204.014648
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567.107727	16.198013
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567.219849	19221.263672
567.248596	123.813019
568.29834	62.361889
569.655518	11.124489
569.748352	15.136938
569.843933	19.811066
570.190063	11.524067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223333
PEPMASS=307.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10506031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1
INCHI=InChI=1S/C16H22N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,13,17-20H,8H2,1-4H3
INCHIAUX=RQEQDAFOHWDQKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223333
SCANS=11850
39.025909	429.873932
41.040882	239.927277
56.050339	100.072731
57.071445	5922.484863
57.076851	99.60363
60.04631	508.528473
75.023628	226.345444
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78.035896	244.841217
80.050339	221.498169
90.046867	83.747879
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101.040405	446.397583
102.034645	322.333313
103.054703	351.558777
104.050339	753.760864
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117.057587	989.89801
118.053703	72.529694
118.06559	10850.994141
118.075661	129.370911
119.049026	1896.447021
128.050446	3039.25293
129.03363	1039.205444
129.040421	283.799377
130.028625	766.647278
130.052551	114.581825
130.065674	1010.090942
132.044708	656.069275
133.052597	3548.908203
144.045242	273.081207
144.067673	494.961212
144.08075	2089.712158
145.052612	808.655701
145.076309	5710.795898
146.051987	105.31031
146.059799	15564.078125
146.071503	270.193939
155.060425	2812.196045
156.044312	8536.729492
156.069366	453.61673
158.024231	1937.698608
158.047836	2497.547363
158.060104	361.776947
160.075378	206.808487
172.062286	509.605896
172.076553	155.192932
173.045624	684.323608
173.070694	16527.826172
173.085922	65.038795
174.055252	8523.951172
176.034927	614.809509
183.028366	66.556366
183.055862	4746.061523
184.039429	9383.581055
188.069595	538.201172
190.05101	1517.907593
201.041779	87.4897
201.066086	47025.851562
201.082321	322.929688
202.048584	83.496971
215.083435	57.986668
216.065979	2644.918213
233.092285	16381.420898
234.362411	52.54303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223334
PEPMASS=474.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sapitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1
INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223334
SCANS=11851
42.036552	140.70993
44.051418	480.76709
44.057846	39.957142
55.055801	635.058838
69.07077	261.089783
83.070229	125.835136
84.081444	2548.928711
96.081299	8273.0625
96.090591	107.345207
101.071365	2357.671875
124.075233	749.608948
155.118088	3202.765381
229.035248	83.167847
320.049225	133.149017
320.060577	12976.167969
320.08786	70.01796
320.119598	28.201372
415.132751	363.131805
474.17276	656.386963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223335
PEPMASS=522.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EVODENOSON [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1
INCHI=InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)
INCHIAUX=SQJXTUJMBYVDBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223335
SCANS=11852
99.043228	121.0
185.961639	42.0
337.1409	423.0
382.182312	77.0
521.795776	35.0
522.208435	4000.81665
522.341248	90.0
522.649963	38.0
523.239014	25.0
523.551575	25.0
524.187866	116.0
524.203247	96.0
524.295776	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223336
PEPMASS=425.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eprosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=OROAFUQRIXKEMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223336
SCANS=11853
44.983265	87.656013
51.025215	96.075562
53.040588	550.03772
57.070404	158.395569
67.055084	54.623779
68.050865	124.962646
69.070412	79.526199
77.039719	872.560425
78.034721	2117.711182
79.054947	806.454224
80.049919	4201.739258
81.03492	144.349548
84.081467	1015.166443
85.012283	143.880981
91.054176	334.758881
92.050079	37.112587
95.01413	141.909134
95.050804	46.613121
96.045303	216.73262
96.081009	121.10022
97.010834	6967.177734
97.021408	101.375343
106.02903	1795.110474
106.036308	54.659199
107.041611	79.007584
107.049568	27932.96875
107.061768	295.611511
110.989693	143.425659
111.025871	81.083321
117.070358	82.804192
118.041763	50.417557
118.05172	113.223671
118.065155	110.505219
119.060699	770.617737
120.068817	954.521851
121.011658	506.290192
124.039558	2034.556885
124.047646	48.161522
128.050232	82.749367
128.062668	62.940166
129.069489	120.012955
130.064545	102.164536
132.067474	137.559357
133.075485	200.116974
134.018799	65.78315
134.98938	63.390076
135.02562	562.117188
135.031799	75.956306
135.044205	25399.4375
135.058212	151.478088
135.092026	86.84481
137.107407	455.487823
141.067749	96.600601
147.056168	65.388077
148.023102	77.462029
148.058365	82.731033
153.100037	117.263748
161.02977	284.388458
161.106781	291.379333
162.036255	877.476196
163.123322	5344.898438
163.131332	85.909592
164.058075	853.210388
168.080276	130.771622
170.099594	84.632187
174.040115	186.004715
177.101212	124.884911
179.119202	75.491234
185.041702	113.186646
189.04248	80.848038
189.049942	42.003967
189.102798	362.243591
189.107407	61.491554
196.077087	122.411224
200.057693	39.072292
201.047791	894.438843
202.06337	122.532715
204.073654	90.085533
205.09639	125.832893
206.10347	283.522095
207.097763	50.717766
207.113174	14028.560547
207.131577	101.506935
212.128876	83.321846
213.036865	66.355164
214.087845	58.166519
225.13797	57.659554
230.055771	77.588562
231.047485	282.768616
237.06134	28.582575
240.067047	256.996765
243.058975	48.577679
244.102737	1757.415649
245.110764	1970.13623
246.107071	72.327843
246.131104	50.746422
247.106537	43.2388
253.170532	82.876091
254.106033	74.72776
258.077606	100.386147
271.142914	126.079666
272.097504	2397.106445
272.114227	51.762611
274.113098	122.022041
275.098724	70.490845
278.061951	154.126892
290.109161	537.755432
296.0755	233.063293
296.147614	123.530945
297.160828	1000.952087
323.139679	178.146957
333.139526	205.06337
333.144745	96.431122
341.139648	363.9758
341.150269	4290.493164
341.172394	63.913544
346.166168	66.935104
361.136871	287.780762
379.147858	1544.2771
389.129883	69.009995
397.159424	74.148628
407.14325	1371.638062
407.160675	60.19421
425.153381	3252.416016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223337
PEPMASS=456.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223337
SCANS=11854
123.04158	69.522018
134.031952	106.198883
310.12149	52.435322
398.166626	60.897087
414.144348	91.373749
436.125854	656.500061
438.123718	319.212067
458.124847	51.562328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223338
PEPMASS=414.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223338
SCANS=11855
44.015282	53.0
57.053341	52.0
57.499058	84.0
63.024052	150.0
65.040443	668.0
66.331711	49.0
73.340668	116.0
74.573784	95.0
80.058128	63.0
81.033508	145.0
82.065575	366.0
91.054985	15752.0
91.061905	185.842697
91.425804	55.0
91.583549	21.0
91.756477	21.0
91.849777	21.0
92.206856	90.0
92.404526	72.0
92.540451	22.0
92.744522	49.0
93.581306	50.0
95.060844	91.0
106.066811	215.0
106.075539	131.0
107.865593	93.0
122.072655	224.0
123.055496	309.0
130.064606	330.0
141.067261	80.0
144.082779	105.0
144.088425	107.0
145.008011	95.0
157.079254	97.0
164.080521	50.0
168.069778	119.0
168.077927	78.0
185.063187	103.0
187.524124	36.0
212.518875	14.0
220.111435	68.0
222.126938	82.0
234.107605	50.0
236.120895	92.0
243.671509	91.0
249.107452	12.0
249.12233	112.0
262.245758	12.0
263.131592	76.0
265.143036	102.0
278.117249	189.0
280.131714	2198.0
280.246613	24.0
281.373047	20.0
281.404663	47.0
283.119812	38.0
307.106262	58.0
307.120026	120.0
307.128296	104.0
309.886932	115.0
312.144318	71.0
322.131958	79.0
323.144745	70.0
324.133667	75.0
324.142151	101.0
339.160309	131.0
339.168976	59.0
341.166107	134.387909
341.175323	1757.361084
341.1875	130.250977
342.198364	125.0
345.865997	23.0
354.148987	78.0
367.155426	268.0
369.168915	671.382385
370.153412	29.0
371.033264	97.0
371.187134	3843.606201
371.650665	13.0
371.671875	23.0
372.250427	22.0
374.158905	22.0
384.182587	514.0
384.205322	32.0
397.165741	4135.182617
397.19162	123.0
398.145996	80.0
398.255676	11.0
398.581726	29.0
398.603668	46.0
399.29068	39.0
399.372284	12.0
399.435059	22.0
399.617126	21.0
400.421295	14.0
413.761902	20.0
414.195251	1055.213745
414.532196	87.0
414.544983	41.0
414.762451	50.0
416.196686	86.0
425.232819	14.0
920.183594	11.0
1024.066162	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223339
PEPMASS=436.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223339
SCANS=11856
43.056843	851.00531
89.060806	132.812958
112.050682	1052.030518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223340
PEPMASS=470.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223340
SCANS=11857
43.022568	54.629894
70.065758	121.64225
80.948708	22.454538
87.02668	129.238327
100.039299	61.615562
114.037422	2227.752441
116.032524	41.738796
142.032013	50.954819
160.043106	1773.514648
161.040787	20.658146
162.03833	91.947273
195.968842	60.722919
197.986725	344.532288
199.983765	33.860016
211.967209	395.85788
213.962311	60.177933
239.997086	338.439117
241.995087	81.621689
253.974777	100.475868
253.979736	60.330563
255.992554	172.305252
310.989868	101.625557
311.000183	323.851044
312.99588	162.518036
313.013458	16.85557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223342
PEPMASS=410.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1
INCHI=InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27)
INCHIAUX=OMGXSVMUPGUWHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223342
SCANS=11859
66.047241	273.366791
77.039696	60.46307
79.053734	74.853455
91.05497	112.463074
94.041855	715.016235
109.065544	109.365913
122.035812	2186.567383
137.059631	13641.601562
137.07309	172.951492
204.122833	332.405762
205.122131	2339.928711
206.140945	129.097305
218.138351	463.646881
220.158035	93.609756
410.252991	546.308716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223343
PEPMASS=595.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Usistapide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
INCHI=InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)
INCHIAUX=WSYALRNYQFNNGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223343
SCANS=11860
25.926479	11.881463
193.086044	48.638584
219.172379	11.649899
535.195862	73.466179
553.204529	41.944221
595.222839	199.21257
595.369812	50.748566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223344
PEPMASS=573.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Usistapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
INCHI=InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)
INCHIAUX=WSYALRNYQFNNGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223344
SCANS=11861
42.036278	184.407288
51.025173	92.621437
56.05117	988.748596
65.039673	70.710197
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223345
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016223345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223345
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223347
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223347
SCANS=11864
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223348
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=BOOOLEGQBVUTKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223348
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JHWVXMIUCOQOCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223349
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=YZOQZEXYFLXNKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223350
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363.301025	16.074619
363.344818	55.280186
363.377167	13.356695
363.416351	21.790251
363.499969	30.761215
363.545532	19.815548
364.012939	45.722717
364.075012	59.556923
364.122498	46.204231
364.407806	31.627724
364.538116	24.748505
364.564026	28.258442
364.664276	45.216064
365.82431	10.170157
365.84671	26.207443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223351
PEPMASS=464.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1c2ccc(-n3ccc(CCC(=O)NCCN4CCCCC4)c3)cc2nc(NC)n1
INCHI=InChI=1S/C26H37N7O/c1-3-12-29-25-22-9-8-21(18-23(22)30-26(27-2)31-25)33-16-11-20(19-33)7-10-24(34)28-13-17-32-14-5-4-6-15-32/h8-9,11,16,18-19H,3-7,10,12-15,17H2,1-2H3,(H,28,34)(H2,27,29,30,31)
INCHIAUX=USAVJXBLQJXTSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223351
SCANS=11868
84.080002	70.798927
112.111931	360.896362
181.076614	53.107136
210.103012	74.570221
294.172211	1123.633179
294.185242	35.271957
295.16684	40.430408
295.184937	69.845291
308.18631	26.624622
379.22406	1108.167847
464.313385	519.700195
465.311462	88.324265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223352
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36)
INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223352
SCANS=11869
55.0555	67.979904
56.0495	161.527435
67.042389	74.824982
67.054581	165.899811
77.038994	666.282532
77.044189	68.8228
80.050011	256.704681
82.064957	6156.943359
82.074356	224.238739
84.044189	171.641953
84.080803	624.407349
98.99987	68.827927
102.044411	78.823029
103.05407	1598.528931
104.062454	743.271729
104.099876	25.676968
122.05928	42.14138
133.076447	70.101822
136.074936	66.476532
138.023911	37.619629
138.932343	21.071501
139.01329	101.414841
139.031143	71068.328125
139.038956	101.610573
139.044922	666.854126
139.100784	20.591955
139.126862	58.454861
139.137833	16.795143
139.22403	33.290062
139.373962	63.588734
139.380707	19.670498
139.565231	21.075329
139.73317	30.331295
139.862259	23.53125
139.929657	11.578827
140.090958	18.701748
140.101013	20.610773
140.109512	13.950289
140.252594	25.920988
140.26561	11.866239
140.469681	11.846318
140.97052	57.619904
140.980728	27.356289
141.028168	9137.133789
141.041687	90.41507
141.046402	50.684151
141.13887	14.074044
141.348419	26.55097
148.086685	335.157227
186.100769	62.936348
205.081589	52.339329
220.08873	3378.712158
222.078629	60.722786
222.089127	327.075348
222.103928	4241.612793
286.110321	177.958542
297.135712	183.119858
298.14563	41.083168
298.160461	101.955498
299.15625	96.621223
311.153046	52.867203
325.167175	465.161346
397.142151	144.184586
451.19046	5774.838867
451.207672	245.08786
454.188721	45.475986
463.192505	36.035759
465.18042	75.473282
465.204987	3214.424561
467.19635	84.664574
480.216827	3017.738525
481.222473	395.854889
508.222992	4175.317871
509.206421	103.502159
509.268494	19.339066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223353
PEPMASS=591.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecimibide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(F)cc(F)cc1
INCHI=InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
INCHIAUX=TVXOXGBTADZYCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223353
SCANS=11870
39.023006	180.952484
41.039867	190.168777
44.049461	746.37854
55.054607	66.022995
57.070164	1801.667725
58.065205	78.861328
69.069511	1249.888306
69.642632	38.806629
84.081146	205.675812
86.09642	5644.506348
123.079659	67.903526
128.143753	1743.85083
130.047745	96.372734
131.050018	101.571022
168.175064	165.096573
184.194183	249.478226
184.206009	62984.761719
184.223282	303.806519
185.139633	25.221008
185.5336	28.741341
185.806656	28.964319
193.086868	322.480286
194.098251	489.704041
253.077911	2184.388672
321.142792	4259.240234
339.225006	653.724243
364.146606	539.470764
436.276306	1674.473877
593.370605	80.708107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223355
PEPMASS=307.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10506031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc2c(C(O)CNC(C)(C)C)ccc(O)c2[nH]1
INCHI=InChI=1S/C16H22N2O4/c1-16(2,3)17-8-13(20)9-5-6-12(19)14-10(9)7-11(18-14)15(21)22-4/h5-7,13,17-20H,8H2,1-4H3
INCHIAUX=RQEQDAFOHWDQKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223355
SCANS=11872
37.006603	86.455643
38.98317	113.815407
39.022663	603.169617
41.039139	898.976379
41.932564	10.308669
57.069935	6471.180664
59.013069	211.308289
60.044575	687.595032
67.041718	109.312508
68.050377	130.431458
77.038239	433.910736
78.033546	451.296906
80.049408	618.81488
91.0541	2877.546875
92.049301	286.474762
94.027962	117.182777
94.065033	506.159851
101.038246	329.760437
102.033447	278.073242
103.053558	313.060944
104.049309	1196.332397
105.050529	106.90873
106.028725	208.017838
115.055069	93.193069
116.04998	194.994598
117.057457	1197.531128
118.064957	13507.435547
118.07988	26.0469
119.048897	1988.610596
119.061264	176.665634
119.074142	118.759903
128.049164	4734.006348
129.032913	1500.628418
129.058685	305.784088
130.028931	1337.966309
130.048996	241.018204
130.065186	795.940674
131.029312	70.351212
131.049301	227.405289
132.043808	869.217041
132.082108	202.610977
133.05191	5230.240723
143.072998	181.651291
144.067368	439.880768
144.080704	2846.007324
145.053177	548.151611
145.075958	6268.890625
145.997437	39.767559
146.059952	17649.972656
148.040176	126.941765
154.063889	90.499641
155.059967	3976.052979
155.06958	196.126892
155.07814	12.702446
156.044586	8759.463867
158.023315	1963.567383
158.047089	3793.01416
158.057327	380.309601
160.077042	130.412598
162.055862	139.258011
171.054428	377.152496
171.062164	80.514481
172.040848	412.040955
173.04631	841.299927
173.07103	17895.382812
173.083649	177.988495
174.054565	10631.635742
174.095261	66.427612
176.035049	660.293518
183.055161	6035.236328
184.039368	11296.976562
188.070312	930.213806
190.049957	2045.600342
200.05867	307.453278
201.017822	41.166973
201.042282	168.543793
201.066071	55964.382812
201.083389	366.363373
201.47821	14.044162
201.485367	14.874271
201.572678	26.14345
201.745941	10.882976
201.86113	35.515461
201.943588	43.29995
202.048233	603.715942
202.474503	31.915367
206.08165	326.099823
216.065765	3592.732178
233.080109	17.070141
233.092529	17329.507812
233.110535	110.345718
289.151306	129.455948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223357
PEPMASS=474.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sapitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CN1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)ccc4)c3c2)CC1
INCHI=InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
INCHIAUX=DFJSJLGUIXFDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223357
SCANS=11874
28.826155	109.0
39.02256	135.0
43.041588	94.0
44.049149	497.0
44.518246	11.0
45.562801	107.0
55.053719	619.0
58.067596	117.0
60.045757	131.0
68.049835	103.0
69.071335	239.0
73.050156	22.0
73.074318	107.0
73.414391	51.0
83.062157	152.0
84.081169	1205.0
84.091652	42.0
84.858162	29.0
89.071671	140.0
96.080849	5891.0
96.090004	346.0
96.354965	14.0
101.073288	821.377625
101.082947	39.0
102.029434	50.0
107.444183	142.0
109.073433	152.0
110.036766	27.0
123.044807	114.0
124.076775	597.0
124.973946	13.0
150.051086	117.0
155.118042	1559.0
155.858688	27.0
214.071426	123.0
250.070053	76.0
255.885483	84.0
270.06308	115.0
286.042267	103.0
300.049042	107.0
303.054596	110.0
305.04834	104.0
317.069733	106.0
320.046753	30.0
320.060455	6176.750977
320.105743	11.0
320.451477	24.0
321.163177	23.0
321.3349	26.0
321.898224	63.0
322.045807	149.050369
322.842926	12.0
323.382141	34.0
323.709869	13.0
323.907684	11.0
325.49823	11.0
350.049896	25.0
372.093262	69.0
416.133179	92.0
417.184723	68.0
474.165375	254.534241
476.164856	63.0
1095.226929	136.0
1158.210083	27.0
1265.187012	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223358
PEPMASS=522.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EVODENOSON [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CCC(CC#Cc2nc(N)c3ncn(C4OC(C(=O)NC5CC5)C(O)C4O)c3n2)CC1
INCHI=InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)
INCHIAUX=SQJXTUJMBYVDBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223358
SCANS=11875
206.043213	53.0
239.122803	112.0
320.575195	11.0
406.190704	109.0
522.20874	618.452576
523.221436	92.577629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223359
PEPMASS=425.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eprosartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
INCHI=InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=OROAFUQRIXKEMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223359
SCANS=11876
39.022331	51.964153
42.033638	61.230633
51.023064	143.965027
53.038845	811.444946
55.017437	107.447151
57.070007	304.69577
65.037392	71.004265
68.049309	230.774506
77.03894	1093.541748
78.033569	2159.993164
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80.049393	4887.295898
81.033501	64.422249
84.081024	1219.375488
89.038155	114.781044
91.053078	122.41745
92.049446	74.887566
93.046082	50.924118
94.052711	87.471367
95.013496	151.740005
95.049248	95.221146
95.060097	171.921097
96.044632	378.65509
96.081055	109.553963
97.010231	8547.870117
99.006187	67.849342
103.055794	158.732452
105.03376	57.151337
105.044685	153.056717
106.028847	2235.888672
107.027168	64.639732
107.048996	31113.146484
107.061172	474.002197
110.046654	56.018017
110.989311	164.016556
117.032883	49.440067
117.057373	126.096336
118.029366	62.581497
118.06456	128.772095
119.060326	720.285767
120.068367	1528.029541
121.010689	556.493408
121.040146	47.103035
122.023468	63.741192
123.024834	61.123234
123.054527	57.488758
124.039474	1930.564575
125.108353	126.241127
128.050049	83.19371
128.062195	146.664932
129.055466	61.642551
130.064606	142.630402
131.050888	68.892487
132.068283	102.898651
133.070068	88.45372
133.075531	102.26931
134.017807	95.430916
135.025574	732.636719
135.043884	29576.150391
135.055649	351.934296
136.023087	53.500076
136.039062	62.490639
137.106491	538.510803
141.069565	104.370522
143.086456	91.794945
147.054916	142.43132
148.059662	72.303452
151.050552	108.083046
153.070908	157.313263
153.103104	296.545105
156.066818	62.295357
160.065125	100.552254
161.028549	262.158844
161.106918	154.973862
162.034348	651.474854
162.115494	52.665379
163.122925	5743.250977
163.132126	97.878929
164.059143	566.171692
167.074585	86.892342
168.08136	191.167374
169.074829	208.862885
170.095963	175.872055
172.032104	71.581818
174.035858	288.910675
177.102509	274.387177
178.074249	144.184097
185.042267	170.246872
187.076111	82.528801
189.102692	417.398071
196.075012	90.701736
201.047516	1102.852051
205.096954	195.026993
207.112778	17187.371094
207.129974	50.296082
211.057114	53.015114
213.076508	80.653427
214.087067	53.402157
219.096954	47.897457
229.045288	76.226273
231.048904	210.766434
240.066849	118.821167
243.09491	144.685104
244.103149	1845.396118
246.096939	84.294823
253.131195	76.358459
253.171158	73.098412
257.125244	48.080265
257.1315	105.815773
269.127655	71.999405
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272.0979	3023.207764
290.108276	333.715088
291.117035	942.370361
295.142151	259.205597
296.064728	66.867142
296.073853	108.549004
297.076996	86.546944
297.146576	75.641487
297.159729	1353.803345
297.171143	48.117615
323.137482	161.919159
333.143463	153.998154
341.149628	5449.336914
341.163879	62.898701
342.148438	182.873306
361.138184	217.994003
379.149261	1239.373169
389.132202	382.832428
407.141632	1713.303345
425.153229	3942.416992
426.187683	74.258583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223360
PEPMASS=459.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9GAQ074U93 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1
INCHI=InChI=1S/C18H20F4N2O6/c1-28-9-4-2-8(3-5-9)6-10-15(18(20,21)22)23-24-16(10)30-17-14(27)13(26)12(19)11(7-25)29-17/h2-5,11-14,17,25-27H,6-7H2,1H3,(H,23,24)
INCHIAUX=IBAUCRODUSTJQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223360
SCANS=11877
295.064087	43.703037
459.117096	43.860508
461.154816	15.6615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223361
PEPMASS=437.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9GAQ074U93 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Cc2c(C(F)(F)F)[nH]nc2OC2OC(CO)C(F)C(O)C2O)cc1
INCHI=InChI=1S/C18H20F4N2O6/c1-28-9-4-2-8(3-5-9)6-10-15(18(20,21)22)23-24-16(10)30-17-14(27)13(26)12(19)11(7-25)29-17/h2-5,11-14,17,25-27H,6-7H2,1H3,(H,23,24)
INCHIAUX=IBAUCRODUSTJQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223361
SCANS=11878
39.023056	88.997513
53.0387	89.673882
69.013275	301.334381
69.03302	129.314575
77.038979	557.974243
81.034561	414.75235
91.053925	179.52887
94.040833	1457.292236
94.048668	102.012589
96.005318	100.325226
109.027512	51.907291
109.064758	6934.481934
109.07917	82.017624
117.026115	1107.050049
121.064995	94.632957
145.020645	7132.91748
145.030792	253.979416
145.038361	120.541168
165.0271	15509.103516
165.042633	128.864838
165.846069	26.612991
166.027542	90.766029
273.085022	3175.275879
273.093964	12.517917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223362
PEPMASS=552.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saredutant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1
INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
INCHIAUX=PGKXDIMONUAMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223362
SCANS=11879
42.034328	153.949158
44.049873	374.347534
50.01532	32.364902
51.023312	84.201721
56.049126	196.021866
58.029316	46.182217
60.044258	84.428566
68.049995	97.252945
69.057167	155.152496
70.065254	778.203674
77.038727	3057.745117
77.04538	34.283146
79.054245	34.028465
81.057533	27.566107
84.080528	256.758972
84.085541	33.774105
91.054405	570.68042
91.069817	39.298061
94.065079	1888.241943
94.07283	62.10453
95.049675	145.990692
95.085648	33.229042
96.053032	80.952095
103.054306	591.910339
104.849388	41.057644
105.017395	84.471191
105.024635	61.403522
105.033569	36888.472656
105.045746	428.24176
112.074997	218.657623
115.053947	65.454887
116.065399	50.600761
117.069115	115.975159
118.06633	178.627579
128.06311	164.201859
129.068939	110.923195
131.08551	922.713928
132.08194	44.386539
134.059616	85.429161
136.075409	362.175323
143.085144	88.552788
145.065308	27.134739
145.08873	40.835506
148.075729	94.349487
155.061096	57.450874
158.976593	313.388458
160.113846	42.815155
160.973358	147.596069
162.018356	30.318428
162.024078	40.695183
162.093185	29.208103
163.032211	168.946426
164.027908	26.592716
164.038513	461.731537
166.036285	60.584568
172.113541	96.376007
174.127289	1035.382568
188.141129	38.139805
190.122299	1267.432495
190.139282	28.796576
193.06427	38.060326
196.993286	48.926693
199.007065	308.874512
201.005005	182.230331
202.003799	58.946568
204.015839	30.380316
213.004211	30.763531
228.033966	6394.777344
228.052261	65.797142
230.03093	3922.929932
230.049759	248.902054
232.046997	133.664948
240.031387	38.975502
242.049316	53.822987
244.0466	28.528423
249.022919	40.100513
251.020447	28.206928
254.042572	58.248394
254.04895	266.738098
256.047211	111.711006
260.060974	26.671452
266.158356	27.956942
292.17038	271.515594
304.065643	1642.399902
305.059326	31.976799
306.034546	46.35849
306.044281	704.22998
306.062714	1037.772705
308.042938	498.523956
308.055359	28.086506
320.047821	54.422325
320.060089	2052.571289
321.047546	59.690414
321.085358	27.647577
322.056824	1116.773926
322.070404	75.442947
332.059479	792.910217
333.055481	54.681541
334.046875	34.28788
334.054413	161.956802
334.061768	279.758057
334.076111	2534.124512
336.072906	1629.40332
336.091705	66.715919
345.094208	43.315632
347.08783	69.181137
358.112427	3192.351074
360.109406	2223.344482
360.133118	54.368515
363.102509	7256.228516
363.127533	45.194057
365.099945	4599.263184
375.103821	81.249031
377.102417	29.504408
417.149902	115.874916
419.148529	91.891586
462.124268	39.495125
462.137421	146.205856
462.143127	63.76894
463.139191	34.988235
464.131165	69.732246
464.139679	55.723183
493.161835	95.01738
493.181122	3218.615479
495.156097	29.867281
495.179413	2490.62085
495.209961	31.916481
552.217896	388.617249
552.233093	37.975536
552.238953	36.821201
553.190735	31.951666
553.215881	44.972782
554.216064	633.564392
556.214722	90.77475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223363
PEPMASS=574.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saredutant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2cc(Cl)c(Cl)cc2)CC1
INCHI=InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
INCHIAUX=PGKXDIMONUAMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223363
SCANS=11880
105.033875	385.749176
228.03685	147.938354
363.102539	37.050236
365.103699	36.10894
495.175354	138.13942
515.165405	511.271759
574.200378	1909.364502
574.237549	29.477337
575.183899	39.347698
576.193298	1076.476929
576.199219	214.138138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223364
PEPMASS=456.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223364
SCANS=11881
43.055336	81.339317
134.031662	245.877853
257.036469	44.868698
398.175842	115.562195
400.148438	41.615894
436.124573	516.844727
456.125305	61.152
456.130585	151.093933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223365
PEPMASS=414.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223365
SCANS=11882
43.093124	90.0
57.044075	91.0
65.03817	788.0
70.355812	94.0
72.989761	28.0
79.053658	23.0
81.881172	124.0
82.031891	98.0
83.380234	105.0
91.036049	97.0
91.054161	10464.054688
91.063431	165.800003
91.923843	11.0
91.94944	26.0
92.050377	118.0
92.587608	29.0
93.174904	27.0
93.578606	49.0
117.056671	121.0
123.077911	115.0
128.06192	90.0
130.066284	286.0
132.386581	38.0
144.078369	126.0
151.070557	140.0
151.076355	57.0
153.057663	90.0
158.062378	90.0
168.081467	54.0
170.08287	81.0
173.074127	73.0
187.087296	100.0
191.095703	88.0
218.09552	86.0
222.128998	108.0
249.112534	229.0
263.126465	92.0
279.122894	302.0
280.123627	217.893082
280.131958	1036.525879
281.251923	43.0
281.892334	23.0
288.11261	89.0
293.14093	35.0
305.10321	93.0
308.125641	80.0
323.14212	70.0
339.160583	74.0
341.173615	893.930237
341.181671	273.0
342.393311	54.0
367.157257	217.0
369.1716	278.0
371.185547	1797.88208
372.201355	123.0
372.50238	29.0
373.136169	52.0
384.176758	126.0
396.881409	54.0
397.166199	2665.925537
398.353363	57.0
414.190704	363.0
675.056824	11.0
748.271851	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223366
PEPMASS=436.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-5083 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(COCC2)c(NCc2ccccc2)n1
INCHI=InChI=1S/C24H23N5O2/c1-15-12-18-17(22(25)30)8-5-9-21(18)29(15)24-27-20-10-11-31-14-19(20)23(28-24)26-13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3,(H2,25,30)(H,26,27,28)
INCHIAUX=RDALZZCKQFLGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223366
SCANS=11883
43.05468	303.0
53.004395	100.0
71.049141	89.0
107.092827	88.0
112.050865	188.0
112.208939	13.0
114.051514	107.0
182.189529	88.0
293.170532	133.0
339.146118	126.0
339.17215	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223367
PEPMASS=470.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223367
SCANS=11884
43.018166	196.415634
54.033352	53.94101
87.026947	185.682236
98.060829	113.3461
114.036934	2302.307617
142.032669	124.262451
160.042297	1852.978149
195.972687	78.969597
197.986618	347.732269
209.985229	73.364609
211.966843	353.989227
213.96283	180.158737
213.981812	34.623238
239.993317	48.341087
240.000519	284.680542
241.994949	183.418808
253.977127	38.529583
255.991974	201.903534
257.988586	66.872017
310.987274	75.572868
310.997192	333.615387
312.994324	163.227478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223368
PEPMASS=492.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dicloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(Cl)cccc2Cl)no1
INCHI=InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=YFAGHNZHGGCZAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223368
SCANS=11885
182.023331	116.657829
332.98053	23.496012
334.978027	21.973696
376.9534	20.904348
435.196655	21.21299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223369
PEPMASS=410.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162835 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cc(OC2CCCC2)c(OC)cc1)c1c2[nH]c(C(C)C)nc2ncn1
INCHI=InChI=1S/C23H31N5O2/c1-5-28(23-20-22(24-14-25-23)27-21(26-20)15(2)3)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,24,25,26,27)
INCHIAUX=OMGXSVMUPGUWHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223369
SCANS=11886
43.017891	59.511047
55.018028	121.875069
65.039474	89.863647
66.046349	234.423874
67.055023	45.235054
69.033264	62.981495
77.03846	166.485031
79.05423	783.802734
81.070656	487.833405
91.054123	661.756592
93.032997	65.801147
94.041199	3159.925293
94.048866	83.354164
95.050507	56.02964
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106.039848	87.376144
107.04863	411.237488
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122.03627	9498.504883
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122.052032	20.796034
123.054482	54.91711
135.043396	107.015778
136.05368	53.710594
136.947998	51.172523
137.012802	46.589355
137.02475	103.896194
137.059723	77994.523438
137.073776	734.595093
137.108795	15.134105
137.157791	10.291332
137.243378	17.778122
137.389099	21.250669
137.400055	54.252907
137.408005	23.929331
137.608643	31.461803
137.726608	14.545413
137.795197	17.621984
137.808716	16.72106
137.832718	15.946012
137.847961	24.826258
137.893265	41.527966
137.902878	21.540907
137.917099	10.775077
137.964874	21.748186
138.085907	17.459042
138.187378	15.739213
138.391708	19.469225
138.412384	13.898416
161.081604	81.436897
162.076492	65.804176
162.091949	45.301426
163.097687	70.684174
174.079147	42.431702
175.085251	78.950325
177.112259	146.119797
190.10965	1560.686768
191.117416	58.12212
203.118362	30.062773
204.117462	95.004272
204.123917	567.81543
204.982956	36.904301
205.12207	19418.826172
205.139633	114.910217
205.968826	27.748413
206.141403	222.233902
206.30835	14.442828
218.127106	86.442932
218.140045	4926.51123
218.15947	43.241104
219.134506	36.021431
220.141663	35.907677
220.156815	304.039246
310.166016	56.397541
342.190338	203.043198
410.255157	2669.753662
411.261475	177.382126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223370
PEPMASS=573.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Usistapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(c1ccccc1)N1CCC(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)CC1
INCHI=InChI=1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)
INCHIAUX=WSYALRNYQFNNGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223370
SCANS=11887
42.03418	131.395309
50.016052	82.679031
56.049053	1336.640381
65.03878	64.248215
68.049248	640.217346
77.038803	2163.93457
82.064499	287.244354
83.073044	817.418884
84.070045	50.114712
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93.069672	778.541016
105.033958	236.558884
118.064613	187.33551
121.015999	34.08823
121.028793	54.534222
121.043152	44.267696
121.064865	45290.011719
121.07753	692.556702
121.161201	29.096296
121.733566	47.230232
121.985268	45.353001
122.030426	19.016199
122.16256	10.506922
122.848564	20.046597
122.962944	14.500856
123.079659	55.393566
147.101501	111.206291
149.059769	9440.62207
149.082504	92.407379
232.132355	237.639969
249.052628	3926.49707
348.121033	51.804798
368.125854	4008.877441
368.142334	206.249588
368.161346	53.339771
394.141846	82.919899
423.169708	648.674133
458.173309	197.795227
513.215027	5287.371094
514.267456	42.18203
514.863586	41.220421
573.235901	9587.451172
573.26001	202.869019
573.275574	19.804487
576.471619	16.900135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223371
PEPMASS=425.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-57698 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O
INCHI=InChI=1S/C24H25FN2O4/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
INCHIAUX=BFNAFTJCDGWFMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223371
SCANS=11888
39.02319	319.614502
41.038811	274.730408
43.020409	184.906418
43.054699	517.376892
45.033585	301.537048
53.039116	234.491806
55.018177	953.09137
55.05442	7110.620117
55.061394	68.159668
57.070148	634.618469
57.074585	81.30471
69.033279	453.74292
69.06987	3208.983154
69.078316	72.245354
79.054588	132.699478
83.046745	39.432701
83.085419	7700.437988
85.101501	1077.900757
87.08062	2080.942383
92.047905	86.246834
93.033363	279.872009
107.029449	162.852432
108.043839	508.407867
109.051659	1800.783203
111.080452	3463.826172
111.093712	11.620384
120.043076	439.626617
122.059792	824.977661
129.091125	1287.174316
133.044769	4032.570557
136.039581	351.996979
140.049713	2485.07373
140.059479	86.629021
146.040344	1097.614014
146.062225	102.939484
148.055847	1022.64386
151.055115	121.026657
158.040268	1584.949341
160.055481	41403.816406
160.070007	419.44165
161.026306	62.772057
161.051437	350.764465
161.063629	100426.257812
161.078751	1550.036133
161.25502	50.978821
161.431427	119.48764
161.560867	31.791571
161.721176	21.953302
161.977097	31.743404
168.056076	224.777222
174.092209	77.46048
178.066391	3744.879639
183.068848	44.150703
185.06424	169.290863
198.070618	181.895187
202.12291	2000.912354
212.108276	129.30603
214.123611	190.253601
220.134369	395.030151
221.133591	51.98148
224.087311	942.79071
228.082932	172.347
241.115845	158.177399
242.133377	309.309937
251.099167	595.670166
252.081665	3809.947021
252.117706	325.621704
267.092468	287.469391
268.099091	386.728027
269.108826	42023.394531
269.127747	229.935013
270.48819	24.230068
271.312347	53.326744
277.072144	27.377705
278.084503	1089.053711
291.092468	1344.260498
295.088196	6903.972168
295.100586	249.175919
335.118042	315.524628
336.117737	77.289719
337.162109	168.477036
337.171906	773.889832
351.185089	91.264481
361.171814	2734.115723
379.182037	33470.882812
379.207031	234.212311
381.576141	25.916855
389.166473	463.705353
390.168335	126.752518
407.175964	4268.893555
425.188812	1237.922241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223372
PEPMASS=447.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CGP-57698 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)(CC(=O)Nc1cc(OCc2ccc3ccc(F)cc3n2)ccc1)C(=O)O
INCHI=InChI=1S/C24H25FN2O4/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30)
INCHIAUX=BFNAFTJCDGWFMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223372
SCANS=11889
291.090088	156.0
447.165405	163.0
447.186676	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223373
PEPMASS=341.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEDROGESTONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3
INCHIAUX=HCFSGRMEEXUOSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223373
SCANS=11890
41.038521	591.981445
43.018032	7813.144043
43.025852	261.201172
43.054157	348.365692
43.104393	36.372921
45.033722	107.947014
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55.017498	573.990845
55.054428	1685.682129
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59.048721	232.469971
65.039886	60.946259
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69.069901	1395.997192
77.038536	1135.755249
79.054459	2247.049316
81.032921	204.234634
81.069946	4304.442871
81.07666	94.728844
83.049232	3504.743408
83.086105	157.719131
85.065079	1228.204346
91.0541	3774.504883
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93.070107	4331.709961
95.049904	343.710632
95.085693	3840.493896
96.958717	87.649521
97.064941	5824.156738
97.074043	262.635162
99.080002	631.417542
103.054794	521.144348
105.069565	5223.091797
107.049179	846.164734
107.085197	4530.611816
107.104202	92.970695
109.065857	747.488525
109.100929	12427.398438
109.851585	26.921917
111.080818	357.010956
117.069374	855.27356
119.085487	4879.213379
119.092384	159.602966
121.065025	1092.018066
121.101028	3269.37793
123.080215	1095.088745
123.116859	1608.587524
123.681526	16.517824
125.096802	211.729263
128.062256	338.709839
129.069901	781.330994
131.085678	2203.551758
132.047119	35.958126
133.064545	1129.079102
133.100937	3151.870117
135.080338	849.329041
135.117096	559.983826
136.111435	49.466339
137.095779	536.862793
137.131149	194.899872
141.069077	148.195496
142.080063	500.887024
143.085678	1041.281738
145.065308	451.446259
145.101181	2098.512695
147.080734	1651.736328
147.117172	2098.119873
149.09639	2463.255615
149.103897	61.283779
149.132233	960.57489
151.11145	506.801819
151.149719	222.402954
153.127472	57.230556
154.077469	103.145958
155.08403	246.33992
157.100494	986.676514
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159.080536	377.016571
159.116867	1212.225952
161.096619	1952.777222
161.132492	740.026794
162.105087	263.818146
163.111938	1716.926636
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165.070251	78.374313
165.128113	457.684998
167.086853	117.025337
167.14595	47.172482
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172.083832	104.96933
173.095535	615.850891
173.13266	1558.028076
175.112396	2391.269287
177.127396	2105.002686
177.164352	76.691872
183.117493	503.477631
185.09726	529.866455
185.133163	742.565857
187.111481	1700.995605
187.148453	306.644409
188.123962	115.350906
189.127426	3396.652344
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191.142792	1587.9198
195.119232	86.50145
197.132187	262.143677
199.148041	229.817062
201.126419	607.97998
203.144669	841.330261
208.122894	41.204823
211.148392	385.690277
213.12677	186.81459
214.134171	288.413208
215.182785	93.17701
221.128113	137.452164
225.164581	228.811691
227.142685	346.349854
229.192688	47.510265
231.175415	157.089539
239.143494	161.167572
239.180862	174.049484
241.196518	230.01825
242.170441	136.310196
243.178818	378.182465
250.166931	81.973099
257.186005	440.81842
265.195465	316.640106
267.176422	169.26738
269.189301	293.351807
279.212158	108.034912
281.191681	214.513794
281.22641	290.424164
283.205139	783.882202
296.204987	79.179214
297.218292	310.316162
298.235779	68.961082
299.236053	992.136047
305.227356	124.809166
323.23938	935.913208
341.083893	31.652504
341.247986	5293.794922
341.266998	85.842911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223374
PEPMASS=567.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4134195 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C28H28F6N4O2/c1-17-7-5-6-8-21(17)23-22(16-35-25(36-23)38-9-11-40-12-10-38)37(4)24(39)26(2,3)18-13-19(27(29,30)31)15-20(14-18)28(32,33)34/h5-8,13-16H,9-12H2,1-4H3
INCHIAUX=ONQLQNSIWJUKOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223374
SCANS=11891
42.033703	333.270966
69.070183	72.737305
84.044266	860.971436
110.0597	72.446159
110.071373	95.916847
125.070534	80.042068
168.109253	130.244873
225.113739	102.576942
227.130707	135.473404
228.111267	96.158516
239.126892	194.557968
242.133133	90.701515
253.143387	245.321457
255.059738	1418.4021
269.141998	579.394897
272.140839	672.744202
283.155792	850.35321
284.163849	936.242371
286.154236	177.10997
296.083313	62.321442
297.136475	333.678131
297.144958	106.581688
311.152863	106.845581
338.096741	333.701874
523.193604	702.703491
547.220642	78.132469
567.219788	17742.380859
567.250427	87.170273
567.694946	16.328815
568.295227	63.711067
568.34967	31.04879
569.527649	13.223473
575.418335	105.313393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223375
PEPMASS=353.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=220619-73-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C=CC1CC1(C)c1cc2c(cc1)C(C)(C)CCC2(C)C)=CC(=O)O
INCHI=InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)
INCHIAUX=BOOOLEGQBVUTKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223375
SCANS=11892
55.054939	191.389114
67.053467	106.322914
69.070366	1410.236572
97.099854	126.108856
183.114426	600.101929
197.129333	210.099304
241.196548	99.926079
283.171234	608.262207
355.276733	109.21405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223376
PEPMASS=426.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223376
SCANS=11893
41.011372	137.0
43.054504	241.0
43.079609	130.0
43.21579	137.0
44.048851	67.0
47.631744	149.0
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55.054371	3074.0
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56.049488	126.0
73.348267	124.0
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77.044319	73.0
78.033951	2326.0
78.04216	233.0
79.054955	247.0
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83.08596	308.0
90.404503	97.0
93.059456	119.0
94.060593	91.0
95.08699	140.0
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303.102509	6801.345703
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305.099518	1616.0
354.171906	82.0
408.160675	2488.288086
409.158813	194.0
410.154694	857.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223377
PEPMASS=340.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=disopyramide [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223377
SCANS=11894
44.051853	107.852386
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221.107468	7035.378418
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240.317825	61.629402
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240.472214	45.770813
240.726608	19.172367
241.017319	30.312937
244.168594	91.214172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223378
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niravoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1
INCHI=InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3
INCHIAUX=ZSDAQBWGAOKTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223378
SCANS=11895
56.049793	293.347046
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156.080551	327.020752
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184.112213	8220.207031
184.123062	127.73436
186.12796	16916.257812
186.143692	69.114944
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263.128937	965.756775
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310.05835	55.016685
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311.006836	13.898753
311.055695	39.36311
311.102844	17.660147
311.121826	354.876312
311.980316	28.989012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223379
PEPMASS=393.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinazarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1
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INCHIAUX=ZVRBFQSPBKYIAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223379
SCANS=11896
39.023502	204.973404
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280.132996	6193.501465
280.15567	119.677147
295.14563	68.315903
337.191254	14545.294922
339.848297	16.602177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223380
PEPMASS=356.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83364-03-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl
INCHI=InChI=1S/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3
INCHIAUX=ZATDYQOGSPTLBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223380
SCANS=11897
78.042801	81.257217
106.041916	246.745087
117.056145	147.055939
120.044319	99.159607
140.002762	409.585632
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236.076691	121.21006
270.026886	88.493141
286.062317	39.225838
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292.030121	611.5
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294.008331	97.134224
306.008209	2767.899902
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320.01236	147.15654
320.023163	8556.543945
320.037292	56.326237
321.010498	166.984222
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321.049957	201.230392
322.020416	2301.44165
323.017181	42.616619
326.961823	2343.978516
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340.970642	63.636211
354.989075	150.87561
356.000488	3868.783203
357.994904	1325.072632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223381
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxycodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1
INCHI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIAUX=BRUQQQPBMZOVGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223381
SCANS=11898
48.04998	11.0
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344.78244	11.0
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906.893738	11.0
998.549072	11.0
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1077.370117	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223382
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neldazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1
INCHI=InChI=1S/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)
INCHIAUX=IOSMPEJNAQZKJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223382
SCANS=11899
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233.103516	439.0
245.097153	85.0
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246.134399	181.0
247.082993	76.0
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248.116318	448.0
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272.118042	102.0
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287.131439	78.0
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288.156097	173.494186
289.128754	203.0
290.149323	146.0
290.160553	19474.0
290.181366	312.0
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299.140076	96.0
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314.150146	125.0
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315.141937	75.0
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318.154755	72.0
324.149811	72.0
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340.187134	101.0
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358.204102	293.24765
358.348846	64.0
360.168793	92.0
361.171753	131.0
372.370972	63.0
375.684875	80.0
376.198242	7923.0
378.774994	80.0
479.026001	95.0
489.14386	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223383
PEPMASS=490.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nirogacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223383
SCANS=11900
43.054817	2268.733887
55.054413	4376.207031
72.081009	33349.828125
72.659851	10.625787
142.159134	35818.113281
167.066284	2458.919922
349.182861	2558.375488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223384
PEPMASS=512.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nirogacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223384
SCANS=11901
257.172394	150.003693
371.165161	1525.633667
512.317261	2175.968262
513.300232	81.715675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223385
PEPMASS=319.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIIB021 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C
INCHI=InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
INCHIAUX=QULDDKSCVCJTPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223385
SCANS=11902
39.024399	60.767696
42.034256	270.382935
50.015789	182.307327
51.023491	828.171875
53.038998	468.593262
55.055077	109.948174
60.884613	10.487195
65.038925	1961.079224
65.044693	114.281708
66.053604	244.157288
68.049652	99.128654
77.031914	62.617058
77.038628	24952.787109
77.048477	74.023796
78.054008	55.821941
79.054222	3042.799805
80.049301	431.182892
80.062439	170.359146
81.069611	256.344971
91.054153	12667.724609
91.065704	68.846947
91.735489	34.666466
92.049309	805.028503
93.045784	90.386566
93.069878	28016.591797
93.350586	27.384754
94.041107	3206.257324
94.065651	384.413635
103.053833	768.34375
105.044739	556.362183
105.057625	286.35553
106.064148	583.749329
107.035812	130.820129
107.073387	734.477295
108.057877	231.593262
116.048866	327.307922
117.06488	58.332325
118.064667	991.785828
120.080811	34388.703125
120.092735	263.554169
120.178871	41.180481
120.398521	15.12805
121.049149	52.537205
121.077095	173.998184
121.282494	19.282314
122.096863	311.469208
134.045929	470.107269
135.067917	1319.630005
138.090851	129.43718
150.091217	23128.423828
150.106201	141.44696
165.103836	229.026215
169.105835	124.973183
170.023651	219.097275
177.101349	71.153664
214.099731	94.153664
239.104858	309.263977
268.106384	4787.627441
269.10495	304.014313
283.130219	6558.103516
319.107391	5347.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223386
PEPMASS=359.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6792730 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O
INCHI=InChI=1S/C13H15ClN4O4S/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19)
INCHIAUX=WEOWIUDYMNVGLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223386
SCANS=11903
43.02927	776.567627
59.049358	77.044632
60.05558	4568.841797
60.767117	20.905413
61.03783	23.003428
61.051594	92.011192
69.008385	1174.461182
86.035034	7591.670898
86.640152	15.425952
90.093109	48.22514
115.054741	66.206375
116.04895	119.080368
117.056915	2320.262695
123.000259	283.681824
123.080338	70.054855
124.997063	134.310959
127.009659	83.959709
128.049942	310.077026
128.061554	88.585297
129.069839	115.81517
150.009506	739.80365
151.018402	567.856812
154.06514	630.530151
155.080688	61.144272
156.080353	1048.616943
157.089035	1486.448364
162.010193	136.800995
164.02623	5067.791992
166.022964	813.257629
176.998383	155.085815
178.004715	1679.842163
180.000916	212.016174
180.021698	151.20723
184.086395	71.480865
190.042679	307.629547
192.057495	1598.664673
194.053253	255.177597
199.099579	40.185753
208.016113	7570.030273
208.025681	142.516098
208.040909	42.730965
210.011978	1126.606079
218.037109	444.884766
220.034225	122.996078
236.045822	173.532013
256.019196	796.913574
258.013245	74.476257
274.031311	297.725037
300.007812	167.844681
342.033264	28.743322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223387
PEPMASS=408.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28)
INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223387
SCANS=11904
39.023232	497.850342
41.038712	631.6875
55.055225	140.616348
56.049759	143.132126
59.029438	698.391785
65.038628	856.358276
67.041359	191.314606
67.05426	4285.233887
67.062782	94.317574
68.049789	169.040115
78.033104	99.072739
79.054764	372.380676
80.049332	793.635193
82.064972	753.033508
84.080994	644.703186
88.056007	120.760391
94.065109	629.755005
96.080887	566.43219
99.059937	178.076935
100.054749	701.827881
102.070404	109.982178
114.071762	1669.671753
116.087433	162.32489
150.060593	109.030952
151.038391	134.382965
151.043701	174.199493
160.056	239.013718
163.042419	854.993347
174.067917	99.467651
176.048553	223.999191
177.057785	122.832649
178.053177	296.179596
178.067307	137.484329
179.037354	999.82251
188.050201	317.710175
190.053055	210.632385
190.065308	198.341522
191.059738	153.696579
192.045563	587.953613
192.08168	101.272301
193.053864	677.916077
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202.054214	151.733582
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204.042969	180.616776
205.039612	247.183365
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207.057144	207.355804
215.061417	263.878876
215.098465	195.83551
217.017105	102.986473
217.077957	575.270142
218.061462	121.307343
219.054626	527.713684
219.069427	670.333557
220.064789	376.71405
228.067429	110.036942
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233.07016	241.036087
234.044525	449.379883
235.087158	715.426514
242.081985	123.921631
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245.075012	226.318466
246.079285	405.896088
247.051178	274.825592
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249.103134	267.378876
255.092896	227.574463
257.072662	269.329987
259.08786	1543.015259
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263.11676	97.952705
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270.081512	126.312782
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270.116058	239.789185
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271.100159	107.674522
273.10376	1089.695435
274.091309	105.479317
276.105865	1205.407349
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283.088531	201.489456
283.123962	563.734863
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285.10257	139.302353
287.08194	1337.856812
288.113525	304.415466
289.113251	684.079651
291.092407	617.486755
295.125427	179.662537
297.102325	401.009644
298.11142	2974.585449
299.082855	12034.55957
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299.131744	146.658707
303.073486	124.545235
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304.063477	150.575623
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306.120392	255.676285
308.120148	729.779114
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312.093048	141.916473
312.148773	118.821213
315.131073	324.147186
315.149445	231.761993
317.065948	144.680695
317.109161	439.103333
318.117126	1958.285034
319.092377	163.064163
319.115295	99.574844
319.149231	113.97406
326.103241	163.982666
327.113068	190.974167
327.150665	154.514771
328.151245	114.374138
329.109497	103.817734
330.115997	469.023773
331.087769	218.644653
332.097076	3666.124268
332.132355	677.528809
332.142456	125.11042
332.157684	110.598511
341.130707	255.373611
343.110809	219.803284
347.143768	4692.632324
347.15448	2233.376709
349.159912	2646.927979
350.109161	128.017548
358.136292	96.261124
359.14212	127.150688
361.137268	257.343262
364.184692	1121.642822
370.157288	1007.320801
375.141571	584.01947
388.167053	103.4851
390.162476	42259.839844
390.185974	420.259827
392.15387	174.203812
393.147552	224.707275
408.173065	2993.954102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223388
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TETRABENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21
INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223388
SCANS=11905
31.810465	64.0
32.123932	11.0
67.053108	56.0
79.052048	100.0
91.052277	60.0
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100.719803	11.0
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113.262543	11.0
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191.104065	50.0
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220.129272	76.0
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539.406311	11.0
554.909546	11.0
621.841675	11.0
1092.953613	11.0
1264.820312	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223389
PEPMASS=315.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10961204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1
INCHI=InChI=1S/C18H26N4O/c1-2-7-11-19-17(10-6-1)21-18(22-12-14-23-15-13-22)20-16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H,19,20,21)
INCHIAUX=ZFSXOTZSYKNZRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223389
SCANS=11906
37.007832	121.669197
38.015446	116.573303
39.023155	492.244232
41.038631	1580.365234
42.034084	780.060974
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58.065155	745.788147
62.722706	39.753418
65.038216	349.984711
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69.05629	215.582321
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93.083054	102.345573
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95.04879	1125.017944
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104.048943	3642.844482
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105.057007	35.132561
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110.096161	33287.449219
110.106476	177.934311
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110.984947	22.746246
111.04705	15.793953
111.052727	15.908047
111.125565	14.339207
111.369789	14.113867
113.072311	225.448273
117.044373	1838.13623
117.057518	260.153961
118.065437	805.414612
119.060318	1582.515015
120.08139	94.666702
125.107063	72.728569
128.050171	250.319183
131.058731	61.549812
132.06749	47.379795
145.075821	16830.578125
145.087143	148.625259
158.096786	71.904976
186.128464	21.591967
188.884445	17.875284
189.102676	55024.972656
189.113785	227.041168
189.119324	428.510162
189.893829	15.461609
190.200684	28.669872
203.154388	1324.21582
206.128662	3086.377441
206.1371	86.284698
207.140915	96.963028
228.149536	18526.279297
228.158661	79.841087
229.140152	58.566483
315.217468	7848.065918
315.227905	122.439163
315.240234	58.845734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223390
PEPMASS=284.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCMDC-137283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)n1c(C)cc2c3c(N)nc(N)nc3ccc21
INCHI=InChI=1S/C16H21N5/c1-4-10(5-2)21-9(3)8-11-13(21)7-6-12-14(11)15(17)20-16(18)19-12/h6-8,10H,4-5H2,1-3H3,(H4,17,18,19,20)
INCHIAUX=YBHNZQJIFKDDHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223390
SCANS=11907
39.024429	57.989319
41.038654	164.788742
43.05431	230.034836
51.022491	10.792951
57.38781	25.213409
71.085426	16.247541
75.022964	90.583443
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101.039314	135.448044
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127.040466	47.047215
128.048859	1259.325439
130.050064	42.158772
130.064728	1472.279785
131.078018	23.187008
143.052872	29.130428
143.060165	2465.119385
143.070801	62.43576
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145.075836	253.025543
148.074829	68.106133
153.043625	61.319542
154.052979	311.917847
155.059937	3310.600342
156.054153	30.714388
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156.078232	25.594488
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156.770737	11.606425
157.063614	968.837097
158.059662	27.202381
169.062576	88.131004
170.071442	6840.271973
170.084991	47.191673
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171.098648	27.406862
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182.060593	206.279312
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195.066162	201.017792
196.101837	35.749043
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197.082199	9021.550781
197.09761	121.411942
198.065475	42.989403
198.103973	29.923954
198.378174	25.256319
212.092545	690.168274
212.102768	43.750267
213.101608	2132.73877
213.111832	70.860146
214.036301	36.367966
214.057205	21.160192
214.094193	62.817211
214.108749	33883.128906
214.126572	207.443863
214.400848	28.445053
214.538864	22.1514
215.092209	135.059052
215.103027	193.897385
215.122879	16.756077
215.207886	15.522507
215.274261	23.338358
215.33786	27.256676
215.399429	28.915817
215.766647	12.983196
215.850967	19.581734
216.058701	22.294149
216.097778	14.354224
216.327744	14.388713
223.097824	21.021339
226.110672	109.577026
240.125168	926.403992
241.133057	84.170403
242.163025	84.413177
254.14032	51.662003
255.148804	32.840046
267.161896	341.851562
284.134155	15.811177
284.186951	27922.464844
284.206177	214.18338
284.21701	29.561407
284.493866	17.020008
284.688232	11.94274
285.069946	15.627174
285.173096	83.906944
285.751862	10.03058
285.84259	17.658482
286.1698	14.158354
286.202972	110.10778
286.280457	16.345539
286.574554	10.316406
286.696136	20.896929
286.81485	11.745182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223391
PEPMASS=443.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)
INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223391
SCANS=11908
57.070091	667.545837
77.038177	579.614075
103.055557	212.627502
117.070648	183.675247
118.065002	4767.541016
128.049133	451.449249
143.073883	106.745018
144.080704	12192.611328
145.071945	78.237228
157.052231	457.584351
171.067795	76.595329
171.985214	35.157619
172.031265	46.391819
172.040619	44.269886
172.060028	56.165825
172.0755	72633.164062
172.091812	705.842529
172.151428	44.732639
172.74176	21.668642
172.863113	10.741771
172.900284	13.379906
173.154846	18.331799
173.438217	34.39999
173.64389	20.569237
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184.073761	300.763428
184.079742	212.130737
198.091522	647.627319
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222.089676	67.634895
223.099472	1518.280518
273.11676	119.966728
295.090576	65.968994
295.123322	69.478477
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297.138702	111.638367
298.106018	41.007263
298.114136	23.784004
298.123688	111.251083
299.118042	245.827438
300.125366	609.413635
310.111145	1607.233398
313.134338	5966.191406
315.149078	13460.149414
315.174896	62.551605
318.604126	29.805714
323.119171	84.447525
324.122192	410.125061
325.133667	17119.193359
326.1521	29.783155
326.370544	26.745613
343.144684	5705.911133
343.161682	115.012772
369.123749	141.126526
387.134186	46.135094
399.207031	9620.84082
399.228363	174.701797
443.187622	32.058201
443.20105	106.846146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223392
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223392
SCANS=11909
25.826391	11.0
41.581623	11.0
43.01778	92.0
44.204304	113.0
50.551998	110.0
57.187542	11.0
58.065109	2583.684082
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70.030602	100.0
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106.06292	143.0
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112.112823	1164.34375
140.107147	91.0
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151.021866	75.0
178.03241	689.0
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197.145737	126.0
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247.090851	282.47641
275.096466	560.0
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359.080597	56.0
603.878967	11.0
657.477234	11.0
695.944092	11.0
923.213257	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223393
PEPMASS=417.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162740 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-15-6-16-26-24)20-13-11-18(12-14-20)9-5-10-21(23(30)31)27-22(29)17-19-7-3-2-4-8-19/h2-9,11-16,21H,10,17H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=JABSICAMDSIJAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223393
SCANS=11910
41.038536	54.155842
62.221958	61.667702
65.038231	75.1745
68.049522	2448.36377
68.058617	76.425301
69.044968	76.285835
70.029541	58.848549
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127.053368	21.308849
128.062622	216.89267
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130.063919	203.784515
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212.118393	619.383118
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225.151917	40.754604
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236.118225	7334.36084
236.138107	42.171165
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238.133667	6040.711426
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239.126785	139.525162
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241.117325	65.890701
253.145126	3815.378662
254.128311	747.134949
255.160629	1179.801758
264.114746	335.657104
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315.170654	28.402033
371.188416	165.878815
373.202209	74.951332
399.181366	22.714233
417.191772	1385.258179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223394
PEPMASS=439.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162740 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-15-6-16-26-24)20-13-11-18(12-14-20)9-5-10-21(23(30)31)27-22(29)17-19-7-3-2-4-8-19/h2-9,11-16,21H,10,17H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=JABSICAMDSIJAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223394
SCANS=11911
123.076363	11.900219
180.982132	10.652326
207.103409	12.957741
275.119476	14.302012
275.126068	37.314892
439.171082	36.66988
439.233337	23.43499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223395
PEPMASS=425.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=V7CB4HWX8B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO
INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26)
INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223395
SCANS=11912
38.01683	108.501877
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80.013206	88.131149
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110.989647	11287.494141
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144.101364	222.257935
152.070557	186.414795
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170.081436	596.705261
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208.186172	10.538867
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221.074203	1531.018433
221.082138	66.510071
236.182037	46.782215
238.100815	2568.521484
239.110001	32.201126
250.102005	107.046516
264.079895	334.121429
346.158691	232.454147
364.165161	204.961945
392.16452	94.747223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223396
PEPMASS=388.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydroxytamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
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INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223396
SCANS=11913
42.033878	1406.054932
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301.123352	603.274414
314.1315	300.729797
316.14447	719.707947
316.153992	130.375824
343.162445	54.888016
388.227173	2135.85498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223397
PEPMASS=435.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorbenzoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1
INCHI=InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
INCHIAUX=VEVSKUJZSMGTMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223397
SCANS=11914
44.049614	70.744713
56.048729	78.898445
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200.956543	55.161713
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201.063675	3090.250244
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202.072464	60.953579
202.09053	28.087584
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202.233749	22.810881
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203.48497	18.112612
204.048523	76.200905
204.160019	204.941437
216.161392	24.071428
233.15712	27.477139
233.164658	2022.424561
498.764008	59.945026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223398
PEPMASS=461.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223398
SCANS=11915
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717.386963	11.0
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891.052551	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223399
PEPMASS=483.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223399
SCANS=11916
409.189423	104.528053
409.200989	195.583038
483.237732	142.649017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223400
PEPMASS=445.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vercirnon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1
INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223400
SCANS=11917
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349.108368	201.53447
351.107544	49.460564
445.098755	7209.306641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223401
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLx-4090 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1
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INCHIAUX=AZUIUVJESCFSLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223401
SCANS=11918
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223402
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1223259 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
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INCHIAUX=OVNVZWSCIAIPJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223402
SCANS=11919
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288.060394	917.263123
288.091461	74.169853
290.045258	376.342651
291.057465	196.244431
291.95163	219.642059
292.064575	165.283401
296.012634	134.793823
304.065186	259.346558
315.070251	245.631775
316.071899	116.689621
317.963928	62.000656
321.023468	204.253098
322.022156	454.704834
323.026489	1504.238159
323.041809	64.637787
324.012299	71.915436
325.041504	131.396088
344.963776	73.973892
355.099884	92.036964
355.108765	76.24456
356.105988	198.814148
368.962769	111.701111
369.117249	114.043434
370.125153	1009.305786
371.132385	30426.177734
371.156097	298.857483
372.162292	129.15538
375.935425	62.017063
391.077087	1588.81189
401.946869	166.115585
402.943573	63.205982
403.94873	183.013947
405.093597	304.268372
406.101807	3523.182617
428.956909	891.40387
430.955292	1067.363525
432.944641	81.936211
469.996826	399.852783
471.992371	332.262299
484.632141	98.434967
484.819061	70.490669
484.902374	81.522186
485.019745	120492.484375
485.046631	6069.484863
485.674103	362.130249
485.961487	65.315964
485.993561	74.755241
486.29361	73.070465
486.365906	67.187698
486.953186	109.32206
487.017883	120634.007812
487.043945	4610.601074
487.672272	89.456245
488.993561	177.856964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223403
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neldazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1
INCHI=InChI=1S/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)
INCHIAUX=IOSMPEJNAQZKJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223403
SCANS=11920
42.034389	95.830299
43.01812	1033.326782
44.049828	1100.709351
45.033569	913.757507
68.049698	278.333923
69.033127	509.831177
70.029633	161.035034
70.064888	2370.427979
71.059555	69.462746
85.076874	141.290039
86.060349	1794.600464
86.06913	35.334454
87.091454	75.055275
94.065178	35.081013
96.080414	65.261375
112.075554	1881.243164
112.088249	132.588913
130.085983	498.447754
145.064301	57.957127
147.066391	66.548767
156.102814	72.593376
161.069427	112.555641
176.069534	136.713776
177.064438	130.380569
186.086823	136.635864
189.066467	155.478943
202.08316	245.847366
203.092117	878.871338
204.076431	202.139282
205.097137	177.580399
206.080185	335.773163
220.093231	136.809433
221.103622	3632.231689
221.122864	74.919479
231.087509	1410.09314
233.103317	361.370422
233.116821	19.684595
245.103271	360.471802
247.069321	34.655918
247.118988	10497.501953
247.1362	94.516808
247.764374	23.950092
258.108856	39.506416
261.127228	40.042881
273.11734	86.345009
273.134247	555.779602
273.143951	27.884024
274.128296	259.454224
288.142944	560.447144
289.129791	336.894989
289.155243	45.321819
290.16098	22127.042969
290.181122	129.11467
291.005096	44.624744
291.458069	26.285347
291.498993	31.152981
292.160065	159.852829
298.125916	132.351898
300.113281	197.953812
314.161316	1442.527588
314.193451	70.906929
316.139618	4423.616211
316.155548	90.461044
332.171448	15143.0
332.19516	108.079918
333.350159	24.158136
333.361359	16.781754
340.177643	527.941528
342.157074	52.991779
358.187195	6800.666992
360.170227	110.048096
376.05719	17.709497
376.198456	9032.424805
376.216248	81.649666
376.581238	28.248449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223404
PEPMASS=426.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223404
SCANS=11921
55.054096	385.676971
78.033463	401.153748
106.065155	5054.855469
106.073944	147.546265
124.076859	225.695892
132.066864	79.2117
153.035583	138.221313
188.004196	281.814941
202.006943	188.198486
285.092072	874.687927
287.086395	122.766373
303.103302	419.443542
305.097931	222.721588
408.161316	169.892685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223405
PEPMASS=490.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nirogacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223405
SCANS=11922
43.054382	209.407547
55.054989	279.850342
71.085762	297.734924
72.080894	2582.589111
73.049629	19.040508
73.077049	71.06057
84.056229	199.577789
142.159088	2558.384277
167.065643	203.035492
225.207687	59.63884
238.139221	696.59137
349.185059	237.273193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223406
PEPMASS=340.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=disopyramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223406
SCANS=11923
77.038467	108.072922
78.033569	110.177582
84.080765	76.037598
91.054146	610.282043
92.049706	81.261017
93.058151	512.146484
102.128174	97.30011
103.052887	36.395874
104.056587	84.771164
115.055138	220.338165
116.050644	506.843719
118.052513	116.101341
118.065254	9778.892578
118.07811	93.64473
144.069046	207.326584
166.060806	63.608932
167.072296	1390.733887
167.088303	177.1884
179.074203	111.362648
180.080826	374.587494
182.096451	364.562378
192.069443	124.108871
192.080215	370.116882
193.07312	309.477783
193.079193	228.863052
193.088318	759.680542
194.018478	50.608936
194.039871	72.161789
194.059784	310.404724
194.096252	31328.837891
194.111496	213.527237
195.104446	62157.421875
195.121353	435.580933
195.134537	28.607725
195.235565	37.280716
195.433182	36.353035
195.868637	53.073231
195.959549	50.320503
195.992676	20.279808
196.046646	21.667868
196.216415	39.869949
196.264145	12.829499
196.991409	14.566079
197.121048	44.360538
197.906647	27.215155
221.107559	1966.99292
222.091782	128.174698
239.071365	10.614795
239.097931	132.507126
239.118149	55342.15625
239.136978	572.522095
239.567673	44.62487
239.577408	53.561123
239.925827	30.473616
240.153534	26.951891
240.247971	38.571945
240.440323	29.111261
240.744827	22.171404
240.770935	18.761541
240.946274	36.837772
241.08699	29.29199
281.168976	106.138168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223407
PEPMASS=318.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TETRABENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CCN1CC(CC(C)C)C(=O)CC21
INCHI=InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
INCHIAUX=MKJIEFSOBYUXJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223407
SCANS=11924
150.067749	424.718262
160.087891	1480.898682
161.060669	95.311867
176.081665	540.452637
220.132736	1614.960205
264.194977	86.559341
318.203613	481.377411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223408
PEPMASS=315.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10961204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1
INCHI=InChI=1S/C18H26N4O/c1-2-7-11-19-17(10-6-1)21-18(22-12-14-23-15-13-22)20-16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H,19,20,21)
INCHIAUX=ZFSXOTZSYKNZRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223408
SCANS=11925
39.022907	154.144196
41.038612	846.765076
42.034367	355.1716
43.054146	170.916916
44.049446	96.611946
51.022942	392.103912
54.033993	666.722656
55.054333	2085.818359
56.049652	845.037964
57.070324	139.130035
58.065308	488.569183
65.038574	221.788452
67.041061	156.72905
67.054733	2679.947266
68.049339	1623.546387
68.054024	64.683632
69.070023	10769.605469
69.078697	124.934837
69.528389	36.196697
70.064613	346.541351
72.044449	99.759605
77.027939	16.359192
77.038536	9203.339844
77.047829	125.692406
78.046753	238.071884
78.063347	27.80773
81.05751	326.440735
81.069221	553.485107
82.065102	1209.827148
83.085564	2334.97168
86.060059	2538.811768
88.075882	1331.183716
91.054565	2094.388428
92.049698	415.415131
93.069901	4926.207031
93.077789	53.534359
94.065353	290.025604
95.049141	422.11496
104.049736	1379.639526
105.04557	313.427307
108.08094	143.450211
109.793854	59.045856
110.059639	10.637777
110.080399	14.728184
110.096504	16444.964844
110.105392	111.220871
111.199028	24.79841
117.044785	857.855713
118.065102	373.18042
119.060165	563.045837
128.049652	123.385216
145.076035	8809.501953
146.072571	49.082447
189.08316	102.450165
189.101974	27524.308594
189.117813	61.417244
189.296234	40.039192
190.570618	24.049629
191.175659	36.983799
203.153671	528.922363
206.128387	1986.917358
228.148941	9641.942383
229.169632	68.030899
315.218384	4300.842773
315.261047	38.296795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223409
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niravoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1
INCHI=InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3
INCHIAUX=ZSDAQBWGAOKTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223409
SCANS=11926
68.049332	59.1161
70.065025	352.318512
70.071594	55.703091
72.081284	68.818558
78.049004	122.245369
89.039093	109.530998
90.046455	2787.290039
90.05555	22.630884
91.054329	1022.490417
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103.054649	78.000298
105.069817	337.496246
115.033455	48.798534
115.044044	43.928234
115.054214	31791.103516
115.067535	175.905075
115.665535	16.350752
116.343513	11.496685
117.070061	3426.93335
117.085495	110.186554
119.087738	79.236633
128.064407	43.170601
129.069443	334.750366
130.063721	382.571838
131.072678	1761.935425
131.085861	206.619263
135.90004	20.780851
136.027817	65.33152
136.039261	13082.5
136.052597	72.35923
136.06279	12.56158
137.092529	11.616275
143.065826	19.803144
143.073334	395.891632
143.086411	55.060791
144.074631	64.552765
144.081299	408.336853
144.085922	59.693203
145.089264	53.901573
146.072708	62.193058
146.087967	106.776512
146.096603	21065.591797
146.106369	88.722893
146.111725	43.695892
147.074951	13.307745
156.081848	76.045113
157.087997	157.766251
157.100937	39.947758
158.096375	886.603455
169.087372	84.109154
169.102341	39.495262
170.096375	1072.915894
171.104965	378.346863
177.066025	5010.123047
184.111938	2663.703857
185.109787	38.925816
186.127991	6019.629395
186.145432	87.445961
188.143051	21.454195
263.130341	393.097198
308.689484	36.389221
309.013947	12.029421
309.023132	12.633264
309.101471	66.299484
309.123962	34158.84375
309.14389	151.5979
309.927155	15.645839
310.066345	53.25602
310.110992	49.836182
310.141418	41.9016
310.246033	13.620971
310.440582	17.291515
311.162872	10.175231
380.190979	51.590954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223410
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223410
SCANS=11927
58.065113	1512.687012
70.064987	845.420227
112.111992	549.860107
178.03508	168.486954
275.097748	156.873276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223411
PEPMASS=417.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162740 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-15-6-16-26-24)20-13-11-18(12-14-20)9-5-10-21(23(30)31)27-22(29)17-19-7-3-2-4-8-19/h2-9,11-16,21H,10,17H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=JABSICAMDSIJAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223411
SCANS=11928
68.049385	1845.104492
70.065002	605.420349
74.023911	84.878609
79.030762	107.707283
81.044731	189.024475
91.054382	11317.512695
91.066116	75.99057
103.056084	138.062668
108.056129	237.275177
110.069984	237.458954
114.054665	4795.509766
116.064209	114.129791
117.069756	1882.629028
118.065559	124.779083
128.062317	96.037392
129.070404	475.235962
130.064545	238.178436
131.063324	87.160378
133.065033	121.995392
134.070755	320.928101
141.071884	102.752052
144.081009	176.547485
146.096695	693.307068
147.079025	257.504395
157.088226	141.810333
158.096161	238.666214
160.086716	140.549423
168.06778	53.996368
171.080353	39.171364
180.078979	135.18692
184.087952	346.550049
186.101929	2085.590576
187.098541	54.90147
188.079453	63.414463
198.102142	223.537979
200.116821	173.420502
208.0867	246.274033
210.103088	1866.770264
211.110855	46.811855
212.117889	507.087372
214.099823	326.924438
220.088104	590.845642
221.094223	873.042969
222.091064	53.255241
224.118027	6224.82666
225.125717	6928.47168
225.142822	55.5928
226.115829	113.358727
228.114105	58.561245
236.117996	6974.527344
238.133575	5538.925781
238.148376	69.627419
253.144989	2866.411621
254.127609	671.870117
255.16217	1158.22522
256.160522	119.300652
264.112427	162.533112
282.12323	2245.496094
299.149689	7746.942383
299.168549	81.728851
371.187714	104.401253
417.19223	1431.201538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223412
PEPMASS=393.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinazarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1
INCHI=InChI=1S/C25H32N2O2/c1-18(2)22-17-20-9-6-7-15-27(20)23(22)24(28)19-10-12-21(13-11-19)29-16-8-14-26-25(3,4)5/h6-7,9-13,15,17-18,26H,8,14,16H2,1-5H3
INCHIAUX=ZVRBFQSPBKYIAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223412
SCANS=11929
41.038174	415.306305
57.070023	2390.024902
58.065186	11683.494141
58.898075	54.764702
65.037956	249.324631
93.033844	953.962952
117.058144	154.091751
117.066475	93.960114
121.028076	17611.166016
121.04232	257.248962
158.094284	264.055206
160.112137	1809.560669
168.080551	114.008209
178.085922	3201.66626
186.091858	1522.417114
280.133423	2770.532959
337.191162	6328.611816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223413
PEPMASS=435.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorbenzoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1
INCHI=InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
INCHIAUX=VEVSKUJZSMGTMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223413
SCANS=11930
56.049809	598.391846
70.064842	1131.530396
74.059875	50.196312
77.038643	2022.034546
79.054245	3527.554199
82.065498	84.893707
84.069344	163.865051
85.076263	190.020355
97.076515	2907.427002
99.09169	3460.756592
100.076462	816.770569
103.054382	2922.719971
105.070236	70735.171875
105.082413	1233.57251
105.757088	21.51128
105.982834	23.050398
111.092728	78.191193
115.087624	181.083694
116.05883	74.489304
118.065361	812.232727
120.080757	783.903809
122.063065	176.719193
128.094666	2337.115723
132.083725	86.802986
133.088699	420.926025
146.061493	187.007492
146.098068	672.588379
148.112686	602.787476
160.114548	440.830048
161.114441	111.424171
165.044479	198.805771
165.070404	158879.0
165.085907	4653.495117
165.201035	49.205421
165.958649	59.084534
166.012939	76.775291
166.01947	131.27121
166.031891	41.335201
166.05574	279.992126
166.064423	183.616074
166.078033	356446.65625
166.092957	16571.521484
166.254578	58.316956
166.289307	57.418774
166.491318	12.675257
166.57457	27.221178
166.787567	13.013267
166.963913	10.929812
166.972168	12.601095
167.167267	25.483784
167.181351	45.301182
167.440491	23.186115
167.680862	35.128391
167.827087	23.151573
183.080307	4010.903564
193.076401	5617.012695
199.029739	2109.056152
200.984207	69.193077
201.02713	680.349731
201.04718	331163.875
201.064133	19551.982422
201.81813	13.509414
201.841949	64.62249
201.966904	38.122871
202.240204	11.16781
202.477921	22.485228
202.576645	56.120926
202.691788	20.649105
203.043335	31955.232422
203.053757	288.751801
203.062378	306.952942
203.154877	1568.815674
203.19722	10.26702
204.162384	325.76062
233.164474	4603.942383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223414
PEPMASS=445.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vercirnon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1
INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223414
SCANS=11931
105.069809	3671.068848
133.100494	3947.13208
161.106964	2533.570068
197.063812	2256.989258
203.036835	19788.429688
219.031662	28261.871094
221.028397	3163.214844
231.032074	7001.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223415
PEPMASS=356.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83364-03-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl
INCHI=InChI=1S/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3
INCHIAUX=ZATDYQOGSPTLBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223415
SCANS=11932
293.000885	103.24913
320.023315	1075.032593
321.031097	2031.072998
321.043854	379.27536
323.029083	257.196167
326.965027	252.799957
328.961029	153.616287
355.998169	400.269135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223416
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxycodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1
INCHI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIAUX=BRUQQQPBMZOVGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223416
SCANS=11933
42.034016	548.577332
56.050327	101.848236
94.0662	1173.032471
110.061523	244.177383
120.051826	82.979218
131.049072	277.287598
137.060043	171.32431
145.063919	450.422699
152.062912	149.633392
160.076859	106.821899
170.062744	227.695755
170.073196	183.182938
175.074844	3206.560303
181.064789	1147.351929
181.087997	337.784454
184.111771	419.234192
187.075272	2738.654541
198.091324	563.767761
199.075912	1526.088135
203.092056	694.175964
213.0923	1523.177002
213.114136	547.994507
224.105713	1406.272217
228.1418	159.302216
241.109467	12067.203125
249.110886	159.936935
256.132904	11498.671875
270.115051	834.276184
282.112061	150.041565
298.144409	31752.302734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223417
PEPMASS=319.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIIB021 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C
INCHI=InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
INCHIAUX=QULDDKSCVCJTPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223417
SCANS=11934
42.034416	160.159958
45.033073	60.966473
50.014809	97.292564
51.022861	669.336731
53.038906	161.797562
53.042213	65.826057
65.038597	1467.882324
66.0466	1526.206055
67.054665	277.135284
77.038551	19183.851562
77.049805	40.776585
77.501213	12.529893
77.703812	29.482067
78.03421	44.335442
78.045784	834.125061
79.054237	2252.335449
79.060799	195.255646
80.049263	580.984314
81.070381	222.933273
89.039322	49.981789
91.054428	7922.070312
91.066238	94.043488
92.049583	750.283142
93.03318	69.898003
93.058113	61.981514
93.069862	20047.818359
93.081367	68.287651
93.788971	28.660187
93.880676	21.745193
93.960251	52.482533
94.041397	2123.212402
94.065071	229.301819
94.167747	23.142708
95.043678	82.103874
103.053337	636.577271
104.022141	55.208675
105.045021	306.437164
105.057999	222.894012
106.064651	539.2099
109.064171	96.686646
116.047813	101.194901
117.056732	185.263351
118.065773	861.534485
120.062706	58.851585
120.071358	63.804092
120.080917	24345.378906
120.093552	258.530334
121.165138	18.749933
122.097603	223.113022
123.079514	54.582146
134.043976	216.458191
134.04776	36.913101
134.058624	121.992294
135.068405	1052.811157
138.091736	107.013641
146.046555	93.542778
150.042084	25.920008
150.079056	71.549057
150.091492	15335.790039
150.106079	76.954948
150.119461	47.44799
151.086258	70.062431
168.101242	160.132797
170.022705	360.463867
213.101318	67.445328
240.114487	72.780678
241.096664	254.249146
241.107407	57.808151
256.120453	91.311775
267.09668	104.703514
268.10675	3331.422119
268.123413	56.440292
283.130676	4551.567383
319.108276	3609.859619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223418
PEPMASS=381.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6792730 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O
INCHI=InChI=1S/C13H15ClN4O4S/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19)
INCHIAUX=WEOWIUDYMNVGLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223418
SCANS=11935
69.010155	114.0
86.03373	586.0
295.857758	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223419
PEPMASS=359.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6792730 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O
INCHI=InChI=1S/C13H15ClN4O4S/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19)
INCHIAUX=WEOWIUDYMNVGLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223419
SCANS=11936
43.029179	208.116348
60.055828	1389.307495
69.008377	640.123108
86.034821	1638.259033
117.057137	597.115662
150.009995	296.86322
152.026764	219.079483
154.066666	115.007309
156.080124	347.039429
164.02597	792.417419
166.022476	237.290833
176.997421	89.022392
178.006454	397.09552
192.052399	85.073814
194.054733	55.450783
208.016068	2467.700439
274.032898	74.786407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223420
PEPMASS=408.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28)
INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223420
SCANS=11937
39.024242	100.020737
41.038338	169.96199
59.029476	145.196289
65.038757	280.022125
67.041214	51.677681
67.054237	1670.591797
67.061943	147.683762
79.054543	125.865456
80.049416	242.206543
84.081093	255.623398
88.055038	46.899792
93.056007	65.429451
94.064934	116.776138
96.07959	234.07988
99.059174	126.415848
100.054375	120.078011
114.070351	288.701355
114.075806	47.330956
116.086113	55.596569
150.058151	193.029587
160.05304	22.323771
163.042175	152.82309
174.068909	59.462444
177.057358	73.020454
179.038086	187.576996
189.044083	195.940613
189.080627	70.866463
190.027023	35.80415
190.064728	105.246445
191.03476	32.820019
192.045807	161.549896
193.039932	102.460785
200.048203	63.98447
202.065704	109.89286
203.059952	65.770966
204.066101	79.64283
206.045151	105.616386
206.052948	41.207253
211.085236	86.331848
215.061707	126.343445
217.052704	69.393929
217.077011	120.302879
218.065704	55.919163
219.069	307.379028
220.065277	253.68251
227.097748	61.948582
228.075073	68.682472
229.077164	76.155754
231.092194	235.180374
233.035614	107.579613
233.078964	128.757996
234.03627	35.704861
235.088196	262.537262
243.090698	199.001877
243.104553	21.869839
245.035873	84.658783
245.073349	97.633186
246.041397	100.094208
246.080902	201.890305
246.089066	70.222176
247.05304	117.431686
248.094025	160.746994
248.109482	41.09375
255.089798	68.840759
256.064026	29.234621
258.080597	36.854774
259.088379	651.641907
260.09375	330.589996
261.094727	187.896317
261.104309	733.032043
269.108215	49.410282
270.116974	59.668468
271.087677	171.531631
271.124817	197.02919
273.102753	410.408752
274.090454	46.044559
274.101807	64.875069
275.099274	43.915409
276.106995	398.29303
279.095398	60.566109
281.110657	58.616993
283.117645	17.300636
283.127136	313.333252
284.094177	59.021557
285.066467	243.15715
286.116638	26.06905
287.081482	517.561768
287.11908	43.205818
288.113129	294.684479
291.092194	184.521988
297.105927	145.571365
298.110535	1290.276245
299.082214	4932.785645
299.104889	56.044079
300.082611	73.585228
300.126495	98.047371
301.095764	34.991035
303.129578	186.731339
304.064423	93.722137
304.096802	162.278366
304.106506	172.249985
304.137146	190.995544
305.095581	105.185753
308.118652	210.296585
312.129242	40.937454
315.129883	282.003204
317.117157	23.860498
318.108276	93.98954
318.118164	706.940002
319.130585	107.348412
325.101532	48.84647
326.100433	78.376587
327.149475	117.998077
329.14859	48.282661
330.11203	49.921329
330.119232	185.353683
331.085175	51.974232
332.097229	1463.686157
332.133881	279.099731
338.124969	37.332554
341.127411	114.945091
343.10791	179.120621
347.144684	1987.947998
347.158478	583.466431
349.159607	1062.055908
349.178589	24.35791
350.129944	40.132889
358.135345	96.37854
364.180969	583.328613
370.15686	295.124908
373.135712	48.009193
375.137756	152.692261
390.162781	13827.443359
390.187927	122.775726
391.140717	186.547516
393.147247	99.568901
408.17215	1278.836914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223421
PEPMASS=443.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)
INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223421
SCANS=11938
57.069786	348.848907
77.038643	412.915283
103.054062	53.613964
117.068504	77.527115
118.065369	2657.04248
118.076637	16.381977
128.049973	147.711472
129.056305	51.96064
143.073044	137.773529
144.081039	6145.283691
145.077728	198.336441
171.069321	53.85223
172.046555	74.215523
172.057495	55.405628
172.066132	97.831055
172.075897	45878.808594
172.091751	356.294067
172.250824	27.790216
172.500793	12.93538
172.833923	21.170641
173.258591	22.880873
184.072159	195.020554
184.078552	258.138794
198.08963	328.046509
198.095108	115.032516
208.07753	259.58493
222.088211	216.641113
223.096481	709.991333
223.101685	320.56134
295.083649	49.038277
298.121368	53.470242
300.124725	350.629456
309.111298	41.016762
310.101624	118.510445
310.110596	566.983215
313.134125	4162.154297
315.149261	9920.102539
315.170319	102.180939
316.164734	72.089874
324.125671	260.034668
325.11853	57.081844
325.133545	12512.28418
325.154541	69.373734
326.161011	38.802296
326.260803	11.012345
327.095367	11.014684
327.135681	82.508339
341.127991	49.014256
343.143982	3916.907471
344.139038	126.241249
369.123016	157.183777
399.18103	47.190399
399.207214	6794.515137
399.222809	165.318573
401.36087	24.961458
443.195465	66.803764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223422
PEPMASS=447.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=V7CB4HWX8B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO
INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26)
INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223422
SCANS=11939
69.07019	33.88945
81.069801	62.470501
86.096725	744.846924
110.991882	80.81501
174.988358	50.867229
174.995377	50.99881
184.170151	73.919998
210.071182	30.591492
260.082275	102.396057
386.146179	60.280209
386.152313	328.339539
447.168732	128.961319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223423
PEPMASS=425.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=V7CB4HWX8B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO
INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26)
INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223423
SCANS=11940
39.022209	73.99485
43.017193	80.045799
43.054344	237.150314
53.039352	28.911245
55.054253	87.852654
57.03339	106.069855
69.069839	1828.399658
70.065773	22.299788
71.073608	170.611984
79.054466	411.704651
81.069939	1462.843262
81.076759	62.939278
82.065018	136.631134
82.995522	47.294239
83.048546	178.581131
85.064728	140.034119
86.096512	12083.482422
86.106331	162.246857
87.093407	17.553131
88.038353	73.99485
95.048271	12.162226
95.08963	60.457062
96.067711	70.208405
97.065933	122.002548
100.039207	253.80864
106.06678	28.128624
109.06469	212.959442
110.005852	88.277359
110.024857	75.963638
110.98999	4497.953125
110.999107	93.167854
111.063049	28.227854
111.092583	193.29097
111.997078	16.236389
112.075691	221.917694
112.985229	51.234169
114.018051	25.019751
127.075279	338.27243
137.05957	130.233932
144.102142	81.707626
160.096664	28.143209
170.080643	284.375183
212.16304	1278.744141
213.161911	102.109581
221.06987	29.209795
221.075333	558.153748
221.091217	34.623867
238.101135	972.423462
253.049271	13.7258
264.0737	88.298309
264.082184	168.558701
346.162659	74.670776
364.169403	119.984337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223424
PEPMASS=388.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydroxytamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223424
SCANS=11941
42.034092	1476.37854
44.04953	4013.863525
44.055759	65.179184
45.060772	158.667923
46.065727	69.524788
56.049828	822.823547
57.057438	2016.679932
57.067539	10.221522
70.065437	4353.208008
72.053413	74.390411
72.074318	59.958923
72.080963	38581.328125
72.091362	304.166534
72.095795	48.051067
72.327591	33.972134
72.469254	22.757423
72.698799	14.607964
72.944618	13.858281
72.96759	47.857105
73.003738	22.158079
73.077682	157.247589
73.140434	21.843748
73.182587	15.899396
77.038338	174.093063
79.054199	84.456047
91.053902	1107.034546
93.068878	38.932308
105.070297	552.580444
107.049683	1309.851074
107.055382	139.885117
115.053894	221.019836
117.070251	305.133026
119.04744	44.7477
121.02845	104.701622
121.064323	417.975006
127.054535	303.332611
128.059006	76.215202
128.062607	430.574341
129.063446	92.339485
129.070389	1546.115479
131.048645	107.779083
141.070526	20.346016
145.065262	1144.610596
147.081604	89.249062
152.061493	121.503395
153.070129	115.128937
155.062088	170.808182
157.061096	63.208183
165.069916	154.009186
166.121826	289.079102
167.084671	118.336014
178.074493	139.683762
183.081024	153.959122
193.100082	75.433151
194.072647	368.925507
199.073364	53.951641
207.081589	272.014282
210.06926	61.90131
220.087006	73.274063
221.095886	18.122862
222.09375	68.369598
222.102173	358.070343
223.073166	53.462673
223.113419	430.485443
224.08139	68.013054
225.090515	173.384048
231.081207	65.75708
234.104553	119.038849
236.120926	26.248514
237.093338	75.107796
238.098831	143.058655
249.123062	217.96077
259.111542	76.0979
270.103912	114.098076
272.118958	42.286247
273.128723	60.708321
286.098053	34.307125
286.101379	38.797447
287.110199	29.078018
299.098755	23.558994
299.108734	116.455322
301.116364	179.352203
301.122528	183.742203
302.122925	52.745628
302.129303	43.422619
314.132141	183.840256
315.133453	57.72963
316.144592	355.1315
316.16275	81.012177
327.135132	34.120144
343.170319	123.978134
344.172333	91.73037
388.227783	1639.599854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223425
PEPMASS=461.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223425
SCANS=11942
67.099098	11.0
83.048676	72.0
121.064018	85.0
133.102051	105.0
252.188278	99.0
309.18515	68.0
460.283447	123.0
990.509521	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223426
PEPMASS=483.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223426
SCANS=11943
309.183258	79.730644
409.19812	1665.480103
483.233429	676.279907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223427
PEPMASS=569.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLx-4090 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)
INCHIAUX=AZUIUVJESCFSLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223427
SCANS=11944
123.042046	86.525688
267.121063	48.274376
514.214111	33.830639
567.264893	323.644196
569.027771	18.169069
569.166443	1587.990234
569.319031	62.99485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223428
PEPMASS=547.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLx-4090 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Nc2cc3c(cc2)CN(C(=O)Oc2ccccc2)CC3)c1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)
INCHIAUX=AZUIUVJESCFSLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223428
SCANS=11945
55.018017	55.572392
77.039558	231.789642
80.946259	69.316498
95.049805	84.621407
115.033943	48.453468
133.065048	82.943245
135.08078	50.016083
154.075821	75.889687
157.073502	145.721863
158.060104	494.572388
160.06369	88.771721
165.070938	69.881706
166.078033	562.650391
175.0867	622.440613
176.070923	155.215103
182.071884	108.419945
183.051773	88.771561
201.066055	604.56427
203.073669	93.638771
215.06459	161.619385
223.070969	109.95575
236.044724	35.979664
243.081894	217.201187
248.040482	68.607948
251.068588	154.1577
259.056671	379.599487
260.067352	46.083496
261.071899	768.195618
263.067383	155.623596
264.039795	2722.5271
265.051788	113.182655
265.081207	277.256348
275.037781	83.015373
279.062378	37541.25
279.082367	171.712372
279.342926	51.710506
280.083405	142.422058
280.248962	24.938969
280.435394	19.85557
410.137299	99.229874
433.139313	203.95517
435.128723	94.112526
453.141663	2675.861816
507.172882	343.219604
527.176697	37.265545
528.166077	25.275747
528.181641	150.420822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223429
PEPMASS=554.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1223259 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1
INCHI=InChI=1S/C24H21BrClN7S/c1-24(2,3)23-30-29-22(34-23)20-17(12-32-14-27-13-28-32)21(15-8-10-16(25)11-9-15)33(31-20)19-7-5-4-6-18(19)26/h4-11,13-14H,12H2,1-3H3
INCHIAUX=OVNVZWSCIAIPJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223429
SCANS=11946
39.023384	70.164658
41.038776	63.033367
57.070038	2214.299316
57.077351	81.580734
73.00856	68.308578
75.013397	714.741638
75.022842	99.420189
82.065216	207.889633
84.081886	54.392052
90.033493	99.420326
99.000664	175.079575
100.022545	91.182785
100.995667	82.22258
101.04126	193.330521
102.037682	64.848557
102.045586	91.649612
110.99942	314.372406
116.049316	124.979523
117.061348	59.401115
126.010193	1077.400513
127.039726	30.131062
128.006546	196.846359
128.047623	113.054291
129.054047	55.057728
134.016602	52.593281
138.011002	52.407337
139.006393	262.170868
140.010437	55.097374
143.063477	83.292816
145.011246	134.463196
145.018234	57.116501
146.005554	121.683304
168.059113	84.387306
180.964691	65.11216
186.023392	148.591736
189.020569	73.576752
194.989944	282.906555
196.992813	43.302055
204.080658	996.130859
217.983948	104.576004
229.075989	537.467102
239.05162	85.084641
255.079193	98.363724
256.088959	65.653442
264.046326	148.327728
265.051971	468.556793
267.052032	115.124382
272.995392	43.566738
287.052948	55.381821
288.058075	853.737549
291.054077	48.718399
291.951721	93.468773
293.955078	64.534744
295.099121	71.255814
304.069183	183.324936
315.070801	331.279541
322.022797	236.579834
323.026367	606.795227
325.024841	150.216049
344.96283	60.491901
347.933807	40.869453
364.053253	101.367119
365.060211	44.894176
366.977875	86.651985
369.115143	179.83226
370.12677	634.103821
371.132202	15818.93457
371.161591	44.066307
372.153168	110.992111
373.124908	136.358154
374.934174	36.387436
391.077423	546.413513
392.086639	39.143829
401.9505	152.268463
403.936218	67.943611
403.947601	92.916321
405.090271	175.63063
406.1026	1883.291992
428.958008	619.399475
430.9505	167.089142
430.959106	370.651794
470.000671	283.148499
470.018555	58.889317
471.004852	53.311466
471.996613	142.817978
472.997162	105.460403
484.845703	38.509323
484.952484	29.768152
484.981384	130.876434
484.998199	64.151421
485.020142	61881.726562
485.046997	1209.583008
485.204498	30.535696
485.673859	58.964664
485.697845	65.672958
485.919312	30.615973
486.32608	34.244862
486.450592	32.845123
486.881989	61.110222
486.946442	40.363537
487.018036	69843.914062
487.045227	867.814453
487.346954	71.719238
487.38501	31.857033
487.664642	68.405121
487.698669	30.721848
488.588531	40.632656
488.630554	32.572247
488.747192	59.574371
488.809143	35.162811
488.899231	37.507484
488.927795	32.348373
489.285828	36.363369
489.329742	49.655659
490.588623	38.61367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223430
PEPMASS=340.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=disopyramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
INCHI=InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
INCHIAUX=UVTNFZQICZKOEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223430
SCANS=11947
76.310699	50.295238
78.034012	126.812859
80.050461	57.086933
91.054573	660.863281
92.048912	103.085663
93.056068	381.861816
103.054413	240.938736
105.057304	88.372307
115.054222	278.926697
116.048981	564.001221
116.0616	73.024338
118.064865	8707.481445
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119.060814	99.407143
143.058884	200.837402
143.074677	76.133469
144.069092	69.617386
166.065308	85.49778
167.073105	1720.172241
167.084412	219.836136
179.074783	77.950111
180.081528	260.964935
182.100388	48.937668
192.081192	160.913879
193.06723	58.701797
193.076233	121.540535
193.087875	898.687134
193.093887	59.359943
193.951508	15.054558
194.060318	107.828873
194.088501	58.439259
194.096741	29375.869141
194.108383	164.962891
194.115402	123.554268
194.215363	29.868196
194.252625	47.363102
194.536789	20.973076
195.023117	14.196515
195.065491	22.487642
195.089005	81.383339
195.104172	47467.507812
195.121216	227.702545
195.130859	45.6698
195.228592	26.22114
195.25029	37.877388
195.301086	31.007986
195.336288	28.284184
195.634842	26.575417
195.642929	27.704834
195.688354	29.351395
195.916275	13.15305
196.075119	131.314255
196.208633	16.113207
196.514862	11.96323
197.249893	33.122852
206.08609	135.394455
221.106934	1804.938477
222.090439	149.445328
239.026123	60.37907
239.061203	11.240984
239.118011	42081.992188
239.136642	305.348846
239.207413	18.683138
240.112289	135.571457
240.130203	43.41526
240.220947	15.853616
240.377625	30.349749
240.418579	39.540062
240.514008	22.862097
240.58551	20.505764
240.727844	11.730714
240.8302	15.647955
241.037415	14.285638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223431
PEPMASS=315.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10961204 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(NC(=NC2=NCCCCCC2)N2CCOCC2)cc1
INCHI=InChI=1S/C18H26N4O/c1-2-7-11-19-17(10-6-1)21-18(22-12-14-23-15-13-22)20-16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2,(H,19,20,21)
INCHIAUX=ZFSXOTZSYKNZRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223431
SCANS=11948
37.009117	64.044228
39.023026	317.859955
41.038639	1002.946045
42.033627	446.458801
43.053608	83.221954
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50.015244	117.472908
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88.075424	1552.273315
91.053978	1985.348145
92.049965	200.391434
93.069847	4689.457031
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101.037521	69.874107
104.050331	1545.520386
104.816292	34.451702
105.04451	923.184265
110.096306	17696.125
110.1064	173.061722
110.722458	26.103682
113.06945	57.69173
117.044922	1155.623047
117.059044	70.836487
118.065323	580.897888
128.0495	187.29837
145.055161	36.902687
145.075745	8189.932617
145.087708	278.688599
155.873962	27.743834
189.06012	13.383582
189.102173	29989.611328
189.118927	145.592453
190.122269	20.659042
203.154922	742.526184
206.128815	1560.137329
228.149612	9735.048828
228.162689	44.80938
228.169846	95.88385
229.165833	48.052299
229.953583	25.503963
315.217865	3887.588379
315.228912	23.001247
315.256134	39.911976
315.267609	24.4373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223432
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niravoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)Cc1cc([N+](=O)[O-])ccc1)C1c2ccccc2CC1N1CCCC1
INCHI=InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3
INCHIAUX=ZSDAQBWGAOKTSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223432
SCANS=11949
53.038631	26.184196
63.022408	96.40683
65.036728	13.627682
70.064972	256.136353
78.0466	81.79158
79.049469	73.560417
89.038376	443.170715
90.046143	2565.133789
103.054184	50.234756
105.069725	224.89241
115.053925	28717.513672
115.06636	192.063644
115.365227	14.048864
115.559891	27.211216
115.704918	12.093558
115.855904	11.006145
116.048172	95.574982
116.444969	12.946426
117.069901	3394.454834
118.068802	94.534813
119.084137	110.480453
128.062759	121.310936
129.069534	299.269623
131.072937	1747.743286
131.083633	81.668251
136.039047	12149.388672
141.068466	24.497847
143.073639	372.205414
143.084671	35.87328
144.080185	660.580627
146.096573	18572.158203
146.104767	64.211075
146.111633	158.831711
146.976608	17.709906
156.079102	210.802429
157.102142	45.532295
158.096054	386.329498
170.096725	746.940857
171.097305	21.927265
173.085068	34.488071
177.065567	5088.845703
184.112289	2312.145752
186.128128	5323.436035
186.14859	62.49535
263.128479	398.198608
309.053314	33.901855
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309.123199	31052.388672
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309.26062	15.319782
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310.840607	13.861077
310.97821	17.920145
311.123505	200.546646
311.295837	11.036234
311.413208	10.152409
311.795807	11.338969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223433
PEPMASS=417.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162740 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)Cc2ccccc2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-15-6-16-26-24)20-13-11-18(12-14-20)9-5-10-21(23(30)31)27-22(29)17-19-7-3-2-4-8-19/h2-9,11-16,21H,10,17H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=JABSICAMDSIJAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223433
SCANS=11950
37.982166	51.363491
65.038841	302.672821
68.049576	2531.911621
69.045357	19.501514
70.065033	307.138611
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79.03199	41.313801
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114.054718	5108.989746
114.063866	86.91082
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136.074341	81.6828
143.071594	69.795059
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154.065842	75.698395
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220.08548	74.499924
220.08847	452.733063
221.093918	1222.695068
223.110565	850.513184
224.118088	6028.109863
224.147827	29.637022
225.126221	7132.540527
225.150146	59.515141
226.125	223.350113
228.113297	59.211681
236.118317	7172.71582
236.138229	99.864731
238.120529	214.210953
238.133423	5763.833496
253.144913	3283.071533
253.156708	79.39772
254.128891	1090.075684
255.159698	1057.337891
256.154877	28.66172
264.112823	336.329926
264.134216	66.111717
282.111359	117.371765
282.124054	2246.674805
282.137726	147.886719
297.135834	54.566814
298.141113	41.595238
299.15094	8067.527344
299.16983	50.861767
299.179382	39.148895
300.129333	54.137348
304.144684	95.757347
343.170776	44.556435
371.188873	137.32814
373.201416	140.765579
417.192505	1277.883423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223434
PEPMASS=393.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinazarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)c2ccc(OCCCNC(C)(C)C)cc2)n2ccccc2c1
INCHI=InChI=1S/C25H32N2O2/c1-18(2)22-17-20-9-6-7-15-27(20)23(22)24(28)19-10-12-21(13-11-19)29-16-8-14-26-25(3,4)5/h6-7,9-13,15,17-18,26H,8,14,16H2,1-5H3
INCHIAUX=ZVRBFQSPBKYIAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223434
SCANS=11951
40.67815	108.0
58.066326	90.0
58.074707	105.0
121.02755	211.0
280.138702	88.0
337.193634	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223435
PEPMASS=435.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorbenzoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1
INCHI=InChI=1S/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3
INCHIAUX=VEVSKUJZSMGTMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223435
SCANS=11952
56.049652	395.160156
57.054272	53.326847
70.065704	320.193451
77.0383	921.29126
79.054131	1591.429688
91.054634	154.100891
93.071297	124.659142
95.047905	153.078613
97.076035	1127.669189
99.091064	1577.422241
100.075867	368.551147
103.053703	895.169434
104.048256	86.285225
105.069962	26456.71875
105.081825	208.756943
105.72673	53.239388
120.081017	921.625
122.060265	145.197296
127.08564	142.553802
128.094513	963.630127
132.080811	241.413727
133.084686	175.590591
134.047058	249.926285
144.079636	87.918983
145.08873	62.911617
146.096695	388.809937
149.071365	943.531006
160.111145	188.101059
164.060883	108.228561
165.037216	74.242676
165.069901	43199.1875
165.085602	528.646484
165.092117	36.249722
165.288467	35.809116
165.785172	13.682573
165.910614	63.597309
165.924225	53.347401
165.978043	11.934535
165.998932	18.955259
166.059113	231.953934
166.07782	92754.710938
166.088043	144.591599
166.094025	1145.822021
166.153366	38.352577
166.356995	31.494503
166.43631	27.23675
166.45253	81.090233
166.460449	70.022575
166.773499	32.407524
166.809082	50.443432
167.181732	12.01288
167.311432	18.245522
167.358154	16.032339
167.506516	32.42181
168.663803	12.47912
173.108719	65.510498
175.050827	196.481445
183.08075	1159.527588
193.076797	1566.036377
199.030701	529.821167
200.592529	95.668259
200.830612	84.967491
201.0224	17.048679
201.029526	143.850983
201.046814	127271.609375
201.064133	4003.902588
201.163895	18.059813
201.279739	42.344898
201.440933	38.518517
201.458435	278.515442
201.467438	311.516663
201.871384	31.392141
201.925903	62.752731
202.003845	24.735947
202.102798	14.54945
202.188385	18.860437
202.197327	16.687609
202.323303	18.983829
202.348083	68.00312
202.412506	11.053372
202.625168	24.851974
202.823471	23.281628
202.987122	15.905176
203.153214	490.62204
203.158142	468.595612
204.153488	95.484436
204.582794	17.780376
216.161606	48.046146
233.165573	2429.852051
294.124146	399.910553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223436
PEPMASS=445.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vercirnon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(S(=O)(=O)Nc2c(C(=O)c3cc[n+]([O-])cc3)cc(Cl)cc2)cc1
INCHI=InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
INCHIAUX=JRWROCIMSDXGOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223436
SCANS=11953
55.053806	231.285202
57.069424	185.630325
77.039101	531.90155
80.049599	78.112671
91.054085	1950.514893
93.06958	264.570465
105.069359	2816.587402
105.08065	125.521118
105.734161	28.13028
107.085472	265.711334
109.065498	195.105652
115.053185	230.573944
117.069778	142.56337
122.022545	481.369751
131.08429	409.207825
133.101318	4579.11377
140.053909	90.904938
151.111465	532.651428
152.996231	175.524673
161.107391	1998.934937
167.060638	359.190216
168.068375	2039.742554
168.080444	78.524673
177.034256	258.323822
179.011063	88.485909
196.06398	348.899078
197.06369	2210.301758
202.029373	1703.390259
203.036758	16108.97168
203.054932	205.081009
204.021027	355.471588
219.031693	22208.0625
219.046478	106.056297
219.246231	24.207739
220.225739	16.313383
221.028885	3019.494385
230.02536	177.908493
231.032089	6022.626953
231.05246	82.739441
233.029404	694.074768
247.026581	1623.275879
248.022324	39.397869
249.023804	281.978912
445.099335	3920.711914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223437
PEPMASS=356.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83364-03-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(-c2c(Cl)cc(O)cc2Cl)cc2c1cc(O)cc2Cl
INCHI=InChI=1S/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3
INCHIAUX=ZATDYQOGSPTLBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223437
SCANS=11954
270.031342	85.149582
271.035522	175.614441
292.998199	184.700836
306.009155	758.747925
320.024536	2438.690918
321.031403	4726.000488
321.073029	86.768532
326.960968	740.137268
328.960785	227.539642
356.001465	1207.614868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223438
PEPMASS=316.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxycodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(=O)CCC4(O)C5Cc(c2C34CCN5C)cc1
INCHI=InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
INCHIAUX=BRUQQQPBMZOVGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223438
SCANS=11955
42.038654	94.0
44.049931	118.0
55.905033	49.0
58.064213	352.0
65.039124	90.0
67.054512	126.0
69.032784	141.0
70.440094	11.0
82.064552	104.0
93.067245	28.0
94.064529	224.0
96.045288	106.0
105.073967	39.0
108.081413	307.0
115.053352	93.0
116.061295	113.0
122.060677	95.0
129.069855	167.0
129.084122	34.0
130.040573	124.0
131.047699	370.0
132.086746	119.0
144.056747	156.0
145.048996	30.0
145.086838	70.0
152.062485	106.0
154.073639	94.0
155.087097	128.0
159.043488	112.0
159.087067	117.0
160.071152	43.0
161.082199	123.0
165.073441	97.0
169.063583	231.0
170.097366	119.0
171.032715	97.0
171.075851	27.0
174.088226	111.0
175.074631	357.0
180.059082	102.0
180.109665	86.0
181.064255	208.0
181.089005	79.0
185.116302	66.0
187.065994	14.0
187.0746	614.0
195.077789	211.0
195.100693	106.0
195.107269	61.0
199.075912	362.759033
202.087906	117.0
210.107681	81.0
212.10643	235.0
213.091415	165.0
224.10672	299.865265
225.076477	103.0
227.105072	77.0
228.138199	76.0
240.102539	29.0
241.084305	320.0
241.111252	1902.783203
241.367279	14.0
242.723419	14.0
252.093903	152.0
253.076752	11.0
254.114716	97.0
255.10463	83.0
256.121613	66.0
256.133514	1042.0
257.100311	45.0
258.345886	32.0
258.944519	38.0
265.104492	91.0
266.110443	107.0
269.116547	79.0
271.122223	77.0
280.130005	99.0
281.944946	11.0
282.116394	66.0
283.11972	184.0
284.355225	11.0
298.144623	3975.0
299.170807	30.0
316.144592	42.0
316.158569	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223439
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neldazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)CC(C)O)CC3)nc2c1
INCHI=InChI=1S/C18H25N5O4/c1-11(24)8-16(25)22-4-6-23(7-5-22)18-20-13-10-15(27-3)14(26-2)9-12(13)17(19)21-18/h9-11,24H,4-8H2,1-3H3,(H2,19,20,21)
INCHIAUX=IOSMPEJNAQZKJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223439
SCANS=11956
30.600634	11.0
44.050972	95.0
45.034187	95.0
67.054512	132.0
69.032784	181.0
70.067047	271.313446
86.060135	289.0
112.075058	366.0
130.067429	108.0
130.465393	79.0
146.083633	11.0
174.090302	121.0
177.07373	225.75943
201.077744	96.0
205.066071	64.0
207.08847	77.0
213.628235	46.0
221.101074	321.0
231.088806	315.0
245.104691	108.0
247.118332	1258.626709
248.111725	90.0
273.124969	121.0
273.135345	49.0
274.934509	97.0
287.132263	121.0
287.140228	78.0
289.278656	34.0
289.981628	70.0
290.154022	1143.075195
290.162384	1630.924805
291.174316	167.0
291.419647	57.0
292.952606	57.0
298.12854	88.0
299.14093	184.0
314.16217	180.0
316.135651	319.0
317.79718	49.0
332.162994	204.686676
332.172119	1643.196899
333.093506	27.0
333.153687	11.0
358.18576	583.161743
361.177002	109.0
363.775513	11.0
376.183075	85.291611
376.197571	1119.725098
404.161194	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223440
PEPMASS=426.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Picumeterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(C(O)CNCCCCCCOCCc2ccccn2)cc1Cl
INCHI=InChI=1S/C21H29Cl2N3O2/c22-18-13-16(14-19(23)21(18)24)20(27)15-25-9-4-1-2-6-11-28-12-8-17-7-3-5-10-26-17/h3,5,7,10,13-14,20,25,27H,1-2,4,6,8-9,11-12,15,24H2
INCHIAUX=NUBLQEKABJXICM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223440
SCANS=11957
55.054588	924.526733
78.033455	553.755188
106.064919	10856.100586
132.068832	653.281677
168.042923	104.200531
180.046432	81.546867
186.994568	98.841125
188.003708	720.534241
202.006088	326.872589
249.114685	84.453133
285.093445	1095.925171
408.162994	256.929749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223441
PEPMASS=319.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BIIB021 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C)c(Cn2cnc3c2nc(N)nc3Cl)ncc1C
INCHI=InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
INCHIAUX=QULDDKSCVCJTPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223441
SCANS=11958
41.03801	113.578758
42.034874	77.796768
50.015255	93.850998
51.022945	658.412842
51.027271	73.153862
53.038567	316.392334
54.033215	164.021469
65.038277	1164.345581
66.046219	1648.99353
76.960403	112.879082
77.038345	16794.285156
77.046005	113.738884
77.298843	12.01272
77.655029	21.281168
78.046753	473.354919
78.056519	49.450802
79.054092	1865.39502
80.04969	677.729187
80.060837	68.417786
81.032532	48.381294
81.069923	65.719421
91.054054	7524.217773
91.062752	65.899582
91.551483	47.679798
92.049324	278.971771
93.069748	17159.140625
93.079109	273.24173
94.041641	1918.797729
94.066086	408.009338
94.496422	13.856019
103.05423	578.06781
105.044273	455.587128
105.056557	336.911377
107.072716	439.597229
116.047806	276.933868
118.064819	990.661743
120.046898	112.181305
120.058708	18.270412
120.08062	22263.689453
120.094757	96.709442
120.636978	35.710064
120.815392	33.417114
121.094627	52.725948
121.912354	26.498396
122.096321	308.186279
122.288094	23.972887
134.048401	157.960281
134.060974	178.211349
135.06778	538.582581
149.906128	37.454441
150.091339	14142.583008
150.104416	51.899738
168.102097	225.676819
170.023621	479.43866
172.02005	67.146614
182.02121	55.409439
225.091446	38.397511
239.103348	193.9077
241.100174	67.133232
253.085846	94.286247
267.100342	59.4114
268.106445	3071.413086
268.12384	90.48571
283.129974	4282.72998
319.106689	2898.302734
320.116028	119.610092
321.101166	49.363255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223442
PEPMASS=512.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nirogacestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223442
SCANS=11959
72.08094	101.554131
257.175873	60.108257
357.068512	83.210701
371.163086	455.943237
512.319458	1144.305542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223443
PEPMASS=490.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nirogacestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC1CCc2c(C1)c(F)cc(F)c2)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1
INCHI=InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)
INCHIAUX=VFCRKLWBYMDAED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223443
SCANS=11960
41.03896	90.0
55.054226	965.268494
71.084999	587.414551
72.080643	3605.88501
84.055687	406.051453
142.159164	4261.289062
142.170212	78.340393
167.068954	121.589256
238.141083	464.11142
349.179565	199.30751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223444
PEPMASS=359.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6792730 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NC(=O)c1cc2c(Cl)cccc2n1CCCS(=O)(=O)O
INCHI=InChI=1S/C13H15ClN4O4S/c14-9-3-1-4-10-8(9)7-11(12(19)17-13(15)16)18(10)5-2-6-23(20,21)22/h1,3-4,7H,2,5-6H2,(H,20,21,22)(H4,15,16,17,19)
INCHIAUX=WEOWIUDYMNVGLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223444
SCANS=11961
60.055534	2018.999756
69.008392	546.833557
86.034538	2637.112061
116.049812	119.2444
117.056168	644.259155
129.057358	88.944466
129.069168	96.768784
150.008865	217.319092
151.017456	233.149231
154.066299	82.501816
155.074036	162.788086
157.089478	774.009583
162.012299	112.679138
164.026047	2180.28418
178.006424	503.641174
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190.042664	74.169441
192.05806	422.645081
196.012161	71.962906
208.016113	3036.303223
210.013107	227.540451
218.037384	123.678429
236.047714	104.151802
256.019745	169.531113
274.033203	75.744209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223445
PEPMASS=408.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
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INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223445
SCANS=11962
39.022724	60.028824
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150.057541	53.205833
163.043716	335.538574
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188.052612	122.890854
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217.056488	42.847843
218.06485	94.775848
219.032791	136.243896
219.049026	46.178886
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232.064651	30.713686
233.038498	41.924908
233.071579	69.609734
233.083954	64.102997
234.045151	223.341583
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315.130585	415.335114
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318.128906	40.241898
319.087189	104.656113
325.098389	182.172592
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330.115417	107.383125
330.123444	97.362366
331.082275	38.814598
332.097229	1501.42688
332.10788	54.720257
332.133453	352.000732
333.09137	83.828018
341.129211	141.407288
343.106934	241.270721
344.179626	61.997055
345.094025	55.556709
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348.1409	114.602119
349.1604	751.310669
350.168488	90.358627
357.128082	28.468279
358.131561	35.442806
358.141815	36.208206
364.183411	450.492615
370.156982	306.843567
375.141205	142.162155
388.167603	57.744267
390.163025	15736.993164
390.189392	89.140617
391.147705	619.965515
392.797699	33.203487
408.174286	1781.99939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223446
PEPMASS=443.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1155419-89-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2ccccc2c(-c2c3nccc4CCOc(c43)cc2)c1C(OC(C)(C)C)C(=O)O
INCHI=InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)
INCHIAUX=MIXIIJCBELCMCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223446
SCANS=11963
41.037903	70.521873
51.022896	84.316635
57.069843	231.439972
77.038033	316.796478
103.054947	61.501099
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128.049927	186.135574
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144.092728	103.584663
157.052155	77.396584
158.055283	39.789799
171.8703	29.358206
172.075699	35256.582031
172.087143	145.87529
172.092316	85.805168
172.104523	16.168184
172.899368	11.414116
173.04538	49.386509
173.282043	21.33737
174.21817	13.469196
184.076721	263.090332
196.07518	79.06131
198.092087	349.022369
208.07576	223.396133
222.091202	78.568993
223.098495	619.473755
296.129639	73.023956
297.102264	138.494537
300.126251	376.327942
308.128601	63.170174
310.111115	515.616577
313.133759	3652.075928
313.153748	78.08577
313.163574	43.380062
315.130096	101.584778
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315.165222	107.067749
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324.128052	496.902008
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325.149475	85.410141
325.164154	28.142502
326.129333	666.434875
326.602783	17.599077
342.13266	71.29496
343.144073	3843.417969
343.158051	19.226488
369.124878	46.294167
370.128143	86.367569
399.206726	6048.420898
399.228973	72.372147
399.247314	22.965063
401.149353	19.115288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223447
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223447
SCANS=11964
56.048607	122.080971
58.065262	2439.145996
70.065018	2612.096191
70.07653	157.479462
95.084961	266.125031
112.111412	808.546265
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178.032227	472.56076
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197.164764	236.920181
230.063095	88.607292
247.089569	83.168266
275.097198	590.769226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223448
PEPMASS=425.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=V7CB4HWX8B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO
INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26)
INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223448
SCANS=11965
39.022865	130.956985
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43.018032	202.786957
43.054325	212.226608
67.055351	112.822746
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81.069649	2208.48877
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109.062386	361.553894
110.022156	74.971191
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110.999847	70.018776
111.091347	424.168335
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114.091164	58.299305
127.074806	274.668671
160.095093	142.748352
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172.098343	79.190224
212.165237	2050.81665
221.074371	935.794983
238.100632	1944.649902
264.081207	238.679764
346.148834	66.38739
347.161438	72.423164
364.169952	277.218872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223449
PEPMASS=447.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=V7CB4HWX8B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(C(=O)NC(c1noc(-c2cccs2)n1)C(C)(C)C)C(O)C(=O)NO
INCHI=InChI=1S/C19H28N4O5S/c1-10(2)9-11(13(24)17(26)22-27)16(25)20-14(19(3,4)5)15-21-18(28-23-15)12-7-6-8-29-12/h6-8,10-11,13-14,24,27H,9H2,1-5H3,(H,20,25)(H,22,26)
INCHIAUX=BLZRQJYPLPCJTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223449
SCANS=11966
69.069771	219.448105
81.068794	52.108433
86.09639	409.58786
110.989319	76.095337
174.993164	128.331635
210.073257	77.612373
386.135468	18.450909
386.151031	475.583832
447.16861	223.112381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223450
PEPMASS=388.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydroxytamoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
INCHI=InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3
INCHIAUX=TXUZVZSFRXZGTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223450
SCANS=11967
42.034031	1138.608398
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103.054306	60.539577
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223.076416	60.240482
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234.101028	99.56678
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236.120605	59.658833
237.089783	80.422241
249.126892	147.276138
250.131516	25.7262
253.103287	92.412209
258.101532	91.627129
259.113892	74.090782
260.11853	29.008821
269.096863	152.255981
283.108429	28.288475
284.116913	76.568405
285.091949	59.397903
286.101318	37.470631
286.134674	29.086687
287.103333	50.235909
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299.104858	108.196999
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314.130768	158.205276
315.137268	12.246677
316.141357	169.928772
316.149231	71.184166
343.167542	141.154068
344.17514	62.004734
388.226349	1089.875854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223451
PEPMASS=483.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
INCHI=InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3
INCHIAUX=MFBMYAOAMQLLPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223451
SCANS=11968
409.199005	705.147766
483.232361	164.027771
483.240112	181.852798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223452
PEPMASS=461.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydrocortisone aceponate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
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351.195221	56.575928
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387.215057	64.817665
461.25473	75.864235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223453
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016223454
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223455
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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480.05661	970.033875
482.052521	308.802277
507.72522	72.752846
508.065338	90.773323
508.085815	19349.919922
508.121552	34.309925
508.144592	16.890207
509.149597	19.127743
509.411163	50.386673
510.083496	9420.241211
511.092651	61.275387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223457
PEPMASS=437.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sertaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1
INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223457
SCANS=11974
42.033936	55.09417
44.979332	58.24316
69.04467	3210.03418
69.051971	49.343803
81.044365	503.900513
82.052299	857.522949
102.0466	90.103043
125.017082	79.318672
145.010681	513.313843
149.015854	97.225006
158.976608	484.965271
160.034622	142.840439
160.973068	165.203018
170.977356	101.970642
171.982956	100.845024
180.918884	14.675919
180.93428	20.20783
180.950043	20.363165
180.960144	32.676449
180.971512	93.293526
180.987259	54555.066406
181.002609	380.059753
181.378204	27.449369
181.386673	21.677841
181.687164	20.697834
181.862915	15.157885
181.872406	22.354488
181.898117	14.078138
182.082565	19.532383
182.10434	29.199986
182.125748	15.431981
182.210342	12.779644
182.223816	14.772965
182.5	12.382962
182.637482	31.022831
182.696304	28.437336
182.947952	22.587915
182.983887	6877.598145
183.979507	31.455286
188.987579	43.713539
195.987488	23.854458
203.037399	61.586948
239.014236	155.649963
249.022964	281.408722
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255.008911	1836.139893
257.000031	30.397928
257.006531	525.773376
257.024902	394.957336
268.011017	193.638428
269.016571	67.519287
302.979614	159.470963
303.987915	234.596283
305.974426	38.484325
305.984375	52.598785
338.955231	121.273994
339.961395	108.931419
340.954895	64.182732
418.99472	22.470659
437.004486	7012.913574
437.032959	101.308739
438.02594	64.884514
439.00116	4025.721924
439.023041	70.095535
439.055359	30.25836
439.996307	25.776512
441.004944	48.518883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223458
PEPMASS=571.807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPANOIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O
INCHI=InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
INCHIAUX=OIRFJRBSRORBCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223458
SCANS=11975
55.058811	112.211456
59.048958	146.877808
93.057312	990.226624
104.048714	441.275787
105.0569	1092.959839
107.071999	98.261162
121.052353	739.613159
130.065704	186.830643
132.078568	379.305634
133.052032	456.259918
144.08046	149.040512
145.049896	255.290604
145.088257	1272.963623
147.117126	73.629311
148.075699	1194.806396
149.045456	148.320984
162.05574	194.820526
163.062607	2639.36377
163.098755	1956.972412
173.083694	232.658752
176.069901	1496.982056
190.085663	69.112061
191.094055	4084.199463
219.96312	321.405182
231.961731	5291.327148
247.956726	8733.258789
259.955688	290.872742
271.991852	448.581879
275.951385	338.111115
290.004211	4768.202637
316.991272	124.042107
317.998016	22448.490234
357.858826	423.829163
358.865295	3634.399414
398.861542	1028.831909
426.899048	172.589783
444.903015	6992.094238
571.80426	335.600677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223459
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOXORIBINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2
INCHI=InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)
INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223459
SCANS=11976
39.023415	106.170006
41.039333	235.164688
43.029469	68.425835
45.033241	55.570667
55.0177	79.041397
55.029491	228.428757
56.049351	133.475784
60.055626	33.134026
68.049423	700.056458
69.007851	40.96302
69.03286	464.88678
71.012199	129.857452
71.024879	114.796745
78.033165	118.933922
83.034958	18.666943
83.060844	143.237686
84.043694	153.729523
85.027657	73.765572
86.034752	326.243927
93.044304	84.579262
95.060173	300.89502
96.018173	98.168518
97.026962	950.761841
97.040428	22.657156
98.059799	237.854767
107.046806	158.35675
110.036247	171.084045
111.018921	33.171253
111.031319	28.774851
111.053429	888.641968
113.043457	100.31469
120.058105	63.357964
121.038925	257.392944
123.029526	527.371277
123.055916	889.492126
123.07206	19.234453
123.079315	31.437738
124.013283	88.798286
124.037254	1053.933716
124.048553	110.604019
125.022392	906.317932
135.02948	347.480011
138.066193	471.913727
139.022675	258.545807
139.048874	712.18927
139.057861	68.646904
140.082733	185.371918
143.03418	97.644913
148.052383	85.857956
149.046158	23.04928
152.032623	208.954208
152.056778	1832.525879
163.057785	95.312798
165.064911	142.600204
165.077484	404.265594
166.036118	1007.484131
166.061615	347.555603
166.070694	43.178177
167.043884	5685.050781
167.055283	155.512817
168.042191	262.707581
178.0746	21.625938
180.050598	815.042542
180.088058	94.038734
191.056534	309.160828
205.058807	67.603256
206.067047	50.839417
208.044159	17.682091
208.065491	90.383659
208.08316	17151.630859
208.099442	138.816513
209.055725	309.876495
210.666977	11.722304
233.056061	74.759453
250.095322	267.426849
274.092651	266.090454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223460
PEPMASS=362.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOXORIBINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2
INCHI=InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)
INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223460
SCANS=11977
55.053825	22.251322
230.06514	62.81562
343.17453	12.268313
344.171906	13.485273
362.106415	70.54763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223461
PEPMASS=458.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aztreonam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
INCHI=InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)
INCHIAUX=WZPBZJONDBGPKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223461
SCANS=11978
107.033913	99.564545
232.003204	534.783813
249.003677	221.136856
251.010361	34.785381
292.049194	308.595642
378.084473	82.50544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223463
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223463
SCANS=11980
30.624939	11.0
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70.027962	103.0
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161.061768	93.0
163.095291	80.0
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170.066101	100.0
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175.063095	111.0
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179.092545	69.0
181.065292	11.0
183.089203	93.0
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187.075104	172.0
195.08046	49.0
199.073395	70.0
200.108597	133.0
201.09729	109.0
210.089828	180.0
212.071732	312.0
212.117599	93.0
213.090881	108.0
226.120941	25.0
226.168167	125.0
227.07135	115.0
227.109222	78.0
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234.068329	69.0
239.10759	125.0
240.138428	90.0
252.100098	99.0
254.121567	121.0
255.101456	83.0
264.135498	72.0
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270.111664	1307.473755
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278.116272	200.0
282.113007	186.0
282.149384	1015.90625
298.133179	71.0
309.140076	91.0
324.159424	4493.243164
324.192261	34.0
325.152924	191.0
325.366913	67.0
325.627594	38.0
326.291138	12.0
336.549835	16.0
342.169647	1246.097412
342.197632	11.0
343.180908	256.0
344.613342	23.0
549.160156	113.0
572.78418	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223464
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxifiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC
INCHI=InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)
INCHIAUX=IRAXRQFCCSHQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223464
SCANS=11981
40.01923	124.14138
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42.034527	601.688416
43.018066	219.860931
43.02924	469.109406
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74.059402	739.254761
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84.031647	626.821106
84.044235	1151.723999
85.039314	8935.845703
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87.054428	156.578491
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94.026199	112.48703
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99.056099	343.168274
100.038666	754.982483
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102.033287	1080.748413
102.054642	6221.865234
102.06501	203.187149
103.040344	1386.457397
106.065231	773.998779
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112.040001	220.583694
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115.05336	115.938095
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120.0448	248.873947
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128.035065	182.579727
128.050903	107.407295
129.044357	1061.913452
129.065735	410.654205
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143.060013	4306.370117
143.080765	805.032104
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145.048615	125.550896
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388.198456	3459.204834
404.230286	486.447784
416.193024	233.107086
431.196564	135.938934
448.219116	9920.495117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223465
PEPMASS=360.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTP-4819 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)
INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223465
SCANS=11982
42.033596	279.228363
43.01775	68.243362
43.055141	240.847366
53.038345	76.621819
56.049839	619.02533
56.057697	41.704823
67.053719	250.059341
68.04882	562.93457
69.945183	69.256683
69.966843	81.362236
69.999763	68.416489
70.007568	58.054092
70.021866	78.937782
70.037766	62.838894
70.052704	171.740311
70.065353	102074.664062
70.075294	2332.322998
70.141037	42.742176
70.301605	14.113158
70.30851	249.027664
70.312752	192.108612
70.317215	19.774261
70.517738	12.904522
70.566757	36.691128
70.605858	31.77704
70.620949	17.644245
70.676956	13.789504
70.710884	30.117491
70.730507	12.439402
70.75428	30.526279
70.775154	13.689226
70.824486	34.947704
70.841995	14.299397
70.869896	25.655937
70.922096	26.597815
70.951042	12.161041
70.979012	25.828882
71.011871	50.824886
71.050018	70.149849
71.061836	377.409668
71.175438	20.000149
71.636009	14.595976
72.044533	45.829445
77.038795	53.024792
81.035118	104.065063
82.027382	24.191013
82.066635	210.374847
83.073372	28.305593
84.074112	115.014374
84.08078	2833.175781
84.093819	60.75174
91.053978	2227.04834
91.066093	11.933342
96.043526	36.398209
98.06134	247.272629
99.06797	208.998901
100.076118	904.608032
112.075523	1421.494141
112.083885	60.816933
113.058723	44.88113
130.086197	5312.967773
130.092712	219.537933
138.05484	67.640732
140.071365	151.530838
141.063629	107.187538
152.125992	44.121666
156.065979	1081.366821
179.118515	42.82222
181.133469	82.148727
203.118103	1746.001587
204.125366	124.845291
209.127045	134.576263
225.12352	100.582275
227.138977	1506.434204
231.113235	60.124073
232.114746	39.820026
253.117783	786.809631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223466
PEPMASS=382.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTP-4819 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)
INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223466
SCANS=11983
38.314365	12.0
39.023415	156.0
70.029274	131.0
79.861237	11.0
80.491264	11.0
92.045593	62.0
123.06015	94.0
134.230423	11.0
173.077957	102.0
175.071411	53.0
181.420517	11.0
187.065521	59.0
219.107483	96.0
225.101807	78.0
231.110168	101.0
244.092529	43.0
249.120956	430.0
271.108551	135.0
271.861633	13.0
307.306396	11.0
313.109924	61.0
323.155243	99.0
334.846283	11.0
352.164856	94.0
364.16272	169.0
382.173859	3121.060303
382.193726	81.0
383.210938	64.0
383.90918	58.0
438.098358	11.0
591.25531	11.0
597.872986	11.0
980.05304	12.0
1193.160278	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223467
PEPMASS=382.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=azelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223467
SCANS=11984
38.016487	79.412369
39.023361	146.684509
41.038738	325.742401
41.045437	59.269665
42.033726	410.665253
43.022484	42.712917
44.049843	1807.28479
53.038532	626.802002
55.054192	681.544861
56.048878	62.727547
58.056652	81.229195
58.065094	21118.609375
58.073162	219.980698
58.911228	22.108475
59.074554	59.263866
65.038773	282.508881
67.054611	107.4319
68.050301	148.046692
69.057442	25.882114
69.069969	790.282959
70.065041	2326.497314
77.038361	204.721893
79.054031	3714.337891
79.063904	58.750595
81.070023	8396.574219
82.064354	585.76593
83.087494	147.706696
84.080826	7634.569336
84.085831	97.216812
84.09285	43.476025
96.080811	174.757645
97.088646	322.503204
103.053932	876.27771
110.096222	385.821594
111.998268	91.766014
112.079773	80.287621
112.084198	94.129402
112.09893	45.727264
112.112045	49421.820312
112.124924	367.044312
112.132195	51.926086
112.917648	21.562912
112.977402	14.206108
112.986755	36.244167
113.077995	14.89658
113.122192	26.502867
113.227455	19.568293
113.368073	11.44165
113.46991	14.496872
113.663231	16.693766
113.803925	11.651929
125.015388	1134.686157
127.011826	133.134384
131.049622	312.51535
159.055313	805.11853
271.062927	1806.737793
271.074951	29.941423
271.08316	69.521439
273.059479	319.531708
283.065399	100.83815
297.080536	82.277946
309.079681	185.199142
310.079132	60.525608
311.075409	40.882122
323.096649	89.641678
351.126648	814.985046
352.134064	80.490936
353.124878	241.102249
364.16095	50.763901
382.166473	2624.727295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223468
PEPMASS=473.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223468
SCANS=11985
175.083878	32.486351
269.12735	126.440041
310.162476	64.54364
310.170044	61.774712
311.172791	2445.308838
311.187897	78.431595
312.674683	11.580691
329.181244	29.290922
431.175323	33.034534
473.224213	1852.400146
474.218781	196.08606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223469
PEPMASS=451.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223469
SCANS=11986
41.038406	348.394196
41.042866	111.152893
42.035118	115.970161
43.0546	702.169861
54.034008	105.362427
54.046528	112.361
55.054459	30.087952
57.033428	50.154564
57.04538	329.593201
57.050964	56.134228
68.048607	223.817993
69.035057	119.652931
82.028534	119.091911
82.041084	111.583275
83.059982	234.052017
85.028374	175.406631
95.048668	115.005234
97.028526	101.652168
107.049309	1052.949707
110.978081	53.051998
111.022621	66.695824
111.055321	85230.421875
111.067917	1534.786011
111.361557	131.483887
111.368683	111.271271
111.490456	12.837143
111.78035	34.003468
111.792603	57.25016
111.819656	16.511162
111.847229	42.847622
111.873871	28.701044
111.933426	25.808733
111.946724	13.254372
112.051651	389.999634
112.13884	21.108919
112.181732	15.597915
112.20446	20.635334
112.287949	15.648639
112.408363	10.134879
127.040024	138.862991
149.096024	38.976879
153.102081	41762.496094
153.116638	308.134644
153.127716	32.936245
153.166718	13.158555
153.742599	16.047503
153.879333	12.712031
153.980652	12.983202
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154.034164	14.267327
154.06282	13.834269
154.209061	15.223098
154.240921	19.214378
154.336517	24.782223
154.643707	31.909256
247.145432	182.706299
248.149994	53.389568
289.190918	17394.667969
289.21167	42.772224
290.500793	15.801269
291.192596	44.05249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223472
PEPMASS=383.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223472
SCANS=11989
42.034046	579.297119
42.039619	27.520937
44.048985	118.77037
52.017925	76.311569
53.025818	210.577972
53.038078	81.324242
55.041836	582.409912
55.054237	331.610199
56.049255	800.043335
65.038567	40.822224
67.041245	147.143478
67.054131	414.625824
68.049622	901.609863
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69.070305	72.655632
70.065224	369.538116
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81.045288	124.974915
81.052063	55.479034
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82.065063	5451.270996
83.059608	104.119522
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91.041786	41.010567
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122.083595	3259.904785
123.068016	40.749786
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129.070267	61.686703
131.060181	66.744667
132.068909	111.608521
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133.076233	760.193848
134.071091	4196.05957
134.084015	259.416107
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136.113663	107.560722
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151.026016	110.76355
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161.106445	148.764999
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164.132416	59.582561
173.110245	84.076088
174.103409	304.718231
175.12178	58.854031
176.11821	5151.828613
176.12912	73.077309
177.114456	81.848305
177.138397	129.397949
190.133881	1482.975586
202.133942	118.498138
204.149429	4794.802246
204.168182	27.816292
218.165451	48.844135
220.149902	45.795937
232.178879	40.681988
233.191391	42.709801
241.085724	36.918911
261.12326	469.673309
314.151733	69.538773
326.166321	59.126976
327.178345	48.038162
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339.14386	37.791168
339.181	91.664368
353.16037	356.645874
355.131989	46.203499
355.15863	162.675064
355.176575	16322.887695
355.191254	54.857079
355.197113	49.314419
355.205963	82.061844
355.239563	32.990814
383.208099	8979.181641
383.235168	67.042397
384.239441	47.012081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223473
PEPMASS=437.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162749 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H21ClN4O3/c1-28(23-25-14-5-15-26-23)17-12-10-16(11-13-17)6-4-9-20(22(30)31)27-21(29)18-7-2-3-8-19(18)24/h2-8,10-15,20H,9H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=UVRQUYCEOIBPPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223473
SCANS=11990
69.045692	61.072296
74.016945	72.261925
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80.03759	66.183884
81.045097	393.77243
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117.070305	1516.191284
118.065674	238.384842
121.039627	98.070503
128.062042	224.47261
129.010666	250.352921
129.06926	376.968842
130.064255	254.168915
132.056229	56.985409
133.064362	138.218353
134.072037	268.606293
138.994247	45143.816406
139.006302	1107.56543
139.119034	27.800314
139.180984	20.084639
139.336716	24.529291
139.805283	44.272087
139.94397	11.954509
139.981689	20.891016
140.024887	125.278427
140.315109	12.42447
140.48558	17.684515
140.99144	5277.743164
141.001648	148.973816
141.073364	92.798248
143.074127	37.928795
144.080795	184.3629
145.087997	204.955963
146.096405	1190.386353
147.078934	470.21228
148.090851	108.106468
156.020126	117.263351
156.081863	91.624161
158.098862	139.09903
160.087723	238.256561
168.082458	181.014053
182.072952	207.944382
183.07428	36.701241
184.086807	145.732162
185.096649	59.459881
186.101547	722.747375
197.096298	101.938232
198.101227	323.38205
208.016205	162.507309
208.089767	177.592056
209.093109	317.578796
210.102509	2936.575439
210.115265	120.987129
212.11853	295.984985
214.094894	57.497017
220.086792	353.889954
221.093811	1314.84436
223.109055	740.782166
224.105011	49.630867
224.11824	8137.522949
224.131088	208.082703
224.140747	88.831192
225.726746	13.08357
225.943893	13.937147
228.113892	23.210878
236.117996	7071.417969
236.129089	75.313843
236.143875	42.937683
238.133362	2387.002197
252.042877	372.9328
253.144226	2220.172363
254.129379	229.325195
264.113739	171.858047
282.123596	505.087219
297.134521	123.182327
363.108459	47.258186
375.135376	161.891937
391.126526	179.531006
391.138672	100.482735
393.145721	229.526688
393.158997	111.340294
437.137878	1470.255371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223474
PEPMASS=374.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Endoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3
INCHIAUX=MHJBZVSGOZTKRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223474
SCANS=11991
42.034256	792.745911
43.038246	79.713905
43.042156	1026.332886
44.049129	183.964661
56.049637	2129.5979
57.056965	67.474052
57.976158	57.227684
58.065144	31450.224609
58.073677	547.546143
58.290241	15.348633
58.481785	16.751154
58.493687	16.942955
58.829365	12.471128
58.936131	13.33508
59.063519	192.443741
77.038544	116.097839
79.055504	200.224915
91.054451	2249.286621
94.072197	84.479355
103.055504	307.540131
105.069664	756.129761
106.081543	76.19239
107.049194	1735.935059
115.054581	302.740784
117.070457	521.36554
119.049156	281.0625
121.06263	177.307602
127.053993	574.460876
127.061867	57.261505
128.074997	110.313049
129.069595	3550.563721
129.077988	93.978233
133.069473	64.785782
144.057068	216.824158
145.065018	2329.120361
152.108444	534.209656
155.060425	141.861664
165.070908	109.907463
166.077377	44.294369
167.083725	100.953735
177.069077	64.253731
180.094467	64.980644
181.063812	88.555626
181.101212	55.22187
183.080109	142.961395
194.072342	531.552124
199.074448	158.117401
205.102966	93.554703
207.079254	502.109161
208.093246	82.347847
209.096664	161.106094
210.067261	76.937386
211.072479	102.332878
220.085602	38.460518
222.103195	108.607452
223.07048	37.717731
223.075745	113.154587
223.111572	1067.93335
225.091385	101.002174
234.103012	51.183159
237.085892	49.878323
237.093033	39.599575
249.128906	81.052956
270.103271	171.032211
273.124237	61.467266
286.100281	52.09116
287.108337	49.21431
288.109039	40.316711
299.145294	161.134674
301.12265	1020.883545
314.121307	78.214027
315.138153	104.335083
316.144989	562.078857
343.171631	33.245537
374.210876	152.795441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223475
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223475
SCANS=11992
43.018009	6213.20166
43.022667	211.406998
43.027439	32.063824
59.049259	2895.568848
107.048759	670.346741
119.049568	164.013428
120.088982	20.441023
121.027847	72.670319
121.064842	101.637489
123.043327	35.888748
128.990479	47.432106
131.084686	21.429035
135.04213	81.621605
135.080032	216.843002
149.060196	855.18335
149.09668	40.231846
156.984924	1145.952393
156.997803	85.978973
159.081177	321.92511
161.059265	1352.885742
165.056274	38.769337
173.059357	57.643677
174.012985	74.942345
175.07309	28.235119
177.055695	86.911644
177.09082	9635.283203
177.105194	57.406731
177.986038	17.009615
201.09082	252.887009
219.101776	548.172485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223476
PEPMASS=425.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA1343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)
INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223476
SCANS=11993
175.036346	471.095093
235.046173	33.391891
425.069733	84.838326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223477
PEPMASS=449.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolvaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223477
SCANS=11994
65.038269	181.547653
91.053856	10037.450195
109.065071	737.44812
119.049339	71440.945312
119.062225	1454.699219
119.373604	79.803741
119.636925	41.064003
119.665443	25.558273
134.059738	121.892014
135.043762	4441.918457
171.067902	115.076149
178.044098	164.117737
181.059982	143.87561
252.102219	25101.472656
252.122192	130.136139
253.096085	201.997696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223478
PEPMASS=439.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=suxibuzone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223478
SCANS=11995
38.963589	117.0
125.021011	94.0
146.965378	106.0
193.084961	245.0
209.072586	73.0
209.115738	27.0
211.119156	108.0
235.131607	106.0
237.110596	103.0
251.123505	86.0
261.144745	116.0
265.10379	70.0
267.153534	54.0
271.116333	79.0
305.173584	91.0
307.115784	223.0
314.166901	87.0
323.191956	108.0
326.163483	25.0
329.1315	115.0
351.181122	89.0
352.896179	45.0
353.052582	36.0
364.184937	46.0
379.172455	59.0
395.16745	76.0
403.187958	84.0
439.187134	79.0
439.233215	80.0
445.217896	70.0
451.246368	85.0
655.545288	11.0
1132.85498	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223479
PEPMASS=296.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sumatriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C
INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223479
SCANS=11996
42.036171	645.238464
46.066887	108.531784
56.050404	223.514923
57.745434	86.716248
58.023628	111.410072
58.045322	164.664551
58.055889	87.359619
58.066349	35411.953125
58.075726	341.195129
58.287415	32.071114
58.534119	36.386635
58.977345	22.187983
59.063801	127.225388
72.082344	147.04776
103.053856	122.35228
115.054176	209.270233
128.060944	212.153427
129.056259	170.176056
129.069122	826.430969
130.065445	1008.612366
130.075943	334.273071
142.065109	493.600494
143.073837	212.402542
154.063599	82.400726
156.080811	8110.339844
156.091705	79.68364
157.088394	11719.619141
157.20195	34.70787
158.104736	127.995056
201.137482	546.767944
201.14592	131.04274
251.085083	4723.015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223480
PEPMASS=306.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucumolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1
INCHI=InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3
INCHIAUX=CIJVBYRUFLGDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223480
SCANS=11997
43.019211	93.0
44.362431	174.0
51.023087	90.0
53.004005	114.0
55.017998	268.0
56.050598	3426.54541
57.070805	1287.0
57.081413	39.0
58.015465	13.0
58.06572	184.0
70.785965	94.0
74.060471	544.0
77.039009	513.0
79.054489	537.0
79.064606	120.0
80.736595	80.0
91.054802	749.0
93.071266	124.0
93.952141	21.0
103.00666	40.0
103.05452	3048.24292
103.067238	84.0
103.367218	38.0
105.069992	821.0
105.082848	13.0
106.546562	24.0
116.058632	56.0
119.048782	111.0
119.086479	109.0
121.064491	1728.0
121.071144	155.0
127.053207	88.0
128.063629	235.0
129.090103	78.0
130.039383	139.0
131.049408	2232.0
131.087433	284.0
132.813965	14.0
133.064423	483.0
136.053513	60.0
144.05249	103.0
147.039017	234.0
147.046249	108.0
147.078629	91.0
148.050934	189.0
158.070847	86.0
159.043716	1321.0
160.051666	107.0
175.038925	62.0
177.054337	6196.0
177.070755	108.0
177.832321	46.0
177.970581	20.0
178.201126	39.0
188.081558	63.0
189.056427	1069.0
189.771881	13.0
191.052719	185.0
203.06958	4344.068359
203.248596	37.0
204.086899	59.0
206.350327	49.0
208.365433	41.0
215.07254	266.0
216.235016	11.0
232.095779	657.233521
249.916306	22.0
250.106888	3592.893311
250.157196	102.0
251.105728	476.903137
251.273804	11.0
306.171326	77.0
430.320007	11.0
565.164429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223481
PEPMASS=383.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223481
SCANS=11998
42.035637	219.486633
42.041374	40.626724
44.051899	29.334475
52.019592	60.305832
53.027454	197.388306
54.047523	58.658611
55.042908	461.931763
55.055481	250.561401
56.050438	520.213318
66.033707	117.897057
67.043114	381.05072
67.055	164.827087
68.050514	770.87384
69.069939	138.855911
70.066177	149.63092
77.039894	111.684631
78.034637	193.007553
79.054153	127.047997
80.049416	633.320435
81.070274	121.760963
82.051636	51.327583
82.058609	44.529469
82.065605	3619.896484
82.071617	90.040215
83.072487	653.15094
84.083733	59.89653
91.054558	64.272858
92.048653	34.937233
93.04496	317.055511
93.057312	50.997196
93.069435	54.707062
94.052795	1533.148926
94.064537	435.200684
95.03714	35.842144
95.060463	3306.07251
95.073303	127.450722
95.085289	147.092728
96.080833	660.713562
97.074234	157.132004
98.096466	212.572388
104.050171	44.999855
105.045509	34.432018
106.052376	63.626301
106.065376	64.283249
107.0606	447.52594
107.074181	91.233482
108.056313	25.627235
108.068291	1413.451416
108.08181	175.013199
109.063332	1334.475342
109.076126	850.923523
109.089417	81.238022
110.096199	730.913513
110.100876	71.860794
112.111839	1759.148438
112.12294	32.084419
113.109474	41.426704
119.059273	94.569221
119.07106	35.220299
120.056175	142.923279
120.070854	127.643303
120.080162	99.591843
121.075798	2371.802734
121.086105	55.199963
122.071045	4081.556885
122.083931	2785.576172
122.090607	35.632854
122.096954	104.188232
123.072273	36.129597
123.0895	84.782425
132.068192	75.616318
133.075165	505.958344
133.080719	26.749456
134.071045	2616.835205
134.080551	125.073082
134.084778	70.792183
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383.189514	27.825575
383.207947	6076.17041
383.270233	22.96891
384.234528	26.689426
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223482
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=UVRQUYCEOIBPPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223482
SCANS=11999
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236.118225	5874.609375
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393.147919	454.832703
420.114166	39.551781
437.137421	1406.367188
439.135468	379.376709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223483
PEPMASS=508.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tubulozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OGPIBXIQNMQSPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223483
SCANS=12000
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509.132874	31.628862
509.952789	14.041174
510.08374	5969.321777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223484
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sertaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223484
SCANS=12001
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439.032532	58.757648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223485
PEPMASS=571.808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPANOIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O
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INCHIAUX=OIRFJRBSRORBCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223485
SCANS=12002
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399.907532	50.684528
426.890076	128.800766
444.903015	1835.199707
571.808105	71.9813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223486
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOXORIBINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2
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INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223486
SCANS=12003
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250.093887	184.832794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223487
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
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INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223487
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224.105865	95.736664
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226.090836	237.470276
227.069916	494.573059
227.10881	262.837067
228.102219	1336.116699
236.110992	152.805023
237.091248	151.117996
239.067917	77.31575
239.10643	56.602486
240.102493	305.579315
241.087997	110.36689
242.117157	266.854095
243.105576	72.991173
250.123871	26.615488
250.159164	50.576221
252.100388	550.91394
254.118561	149.311966
255.102325	139.292557
256.106628	23.529463
264.103027	206.674713
264.139374	105.959206
267.125427	5525.446777
267.137177	133.124573
268.097382	176.431534
269.114563	209.760086
270.111938	6420.628906
278.115173	96.324455
278.154602	36.202496
280.135101	51.655888
282.104858	146.431305
282.114899	1055.183716
282.148987	4057.898438
282.174652	25.195833
294.15155	135.250763
295.132721	186.284927
296.163055	283.094452
306.150299	156.5952
310.140411	45.334026
324.139923	120.438728
324.148071	42.408466
324.159424	29186.050781
324.179016	278.165253
325.114655	23.811586
325.146698	48.562943
342.157898	35.855938
342.169952	6543.640137
343.1586	36.606159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223488
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxifiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC
INCHI=InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)
INCHIAUX=IRAXRQFCCSHQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223488
SCANS=12005
39.025459	69.214005
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84.045204	559.118164
85.040039	3862.182617
85.05098	135.076263
86.024178	77.538475
89.039581	86.627922
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91.054359	342.837585
96.043083	121.069801
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100.041122	243.463409
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102.033966	638.462769
102.055069	2624.921387
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107.059471	365.171875
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117.065514	835.772095
118.051224	220.291275
119.060234	1690.524292
119.081375	713.885742
120.042053	80.215622
125.071815	57.888206
128.033157	166.919144
129.044464	552.401917
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131.043182	136.393021
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140.049713	159.620041
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143.060089	1615.432983
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170.060135	81.362358
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186.102859	786.110657
187.115433	66.190788
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188.081741	6959.20459
188.100235	30.30477
189.0672	95.737457
189.078323	95.680923
194.071869	161.365677
195.055664	790.687805
195.07608	367.603668
197.074707	81.816658
200.094482	758.760498
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204.112762	138.205002
206.092041	170.952606
211.097702	49.702423
212.081924	5894.569336
213.069077	177.856445
213.885956	33.53027
214.098083	89.105385
215.065918	147.891525
219.13559	201.348587
224.080826	314.203217
226.096085	62.696098
228.097565	61.446632
229.10881	2722.169678
230.093719	923.503723
235.097214	68.020241
236.081299	450.929016
241.109665	330.694427
242.110764	35.969898
244.146027	147.440109
247.11911	550.28302
253.10733	1166.460938
254.09166	78.744911
264.076691	287.874786
270.134277	253.841934
271.119659	1508.34668
279.088104	213.530991
281.103149	210.962326
288.145966	873.805847
296.103363	150.188141
296.114899	282.708496
312.118622	44.177654
313.129395	713.830505
314.113251	258.783325
319.140717	69.428596
324.109283	263.467773
325.093109	42.639988
328.140686	67.458817
331.141907	678.142334
339.108612	723.959534
346.192444	27.242805
348.167542	2012.397217
348.185089	40.472599
349.781342	17.142365
353.152527	54.968575
353.161407	59.797157
356.134796	1396.06604
357.119446	220.462021
360.1297	247.815277
371.171967	182.495682
371.187775	41.242111
374.145721	3520.313721
388.199005	1730.006714
404.228668	361.973633
416.189819	70.602531
448.219543	3994.576904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223489
PEPMASS=360.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTP-4819 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)
INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223489
SCANS=12006
41.040096	23.328346
42.035515	88.524109
43.056683	81.295006
56.050701	188.377533
67.054794	245.627457
68.050262	269.119507
69.986023	105.006439
70.023308	31.569555
70.065796	35821.691406
70.076042	424.589417
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71.041222	54.487595
71.062729	175.690765
71.741341	26.597174
82.071686	92.469124
84.081497	1087.887817
84.093025	81.642845
91.054298	656.895996
99.067383	77.062294
100.075951	301.995789
103.040695	33.41383
112.07547	671.948181
125.069878	41.149109
130.086533	1977.350586
141.066391	87.746956
156.066132	380.672943
180.011398	110.825661
203.118317	503.380249
209.126984	82.893562
227.139038	542.440674
253.117828	210.691971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223490
PEPMASS=382.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTP-4819 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)
INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223490
SCANS=12007
61.400955	11.0
70.066338	74.0
84.082649	123.0
92.048317	85.0
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211.094864	97.0
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227.031982	100.0
231.111694	109.0
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271.109558	101.0
322.151886	46.0
346.149567	74.0
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365.697998	34.0
381.295715	79.0
382.175018	2349.455322
382.210175	57.0
383.688538	30.0
384.128571	22.0
384.772186	27.0
696.072571	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223491
PEPMASS=382.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=azelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223491
SCANS=12008
20.451685	81.292282
39.025127	102.467438
41.040886	110.974129
42.035675	194.540237
44.051426	1199.50769
53.040276	145.262772
55.055584	603.396729
58.066158	11849.078125
58.074135	45.155369
58.720184	25.255278
67.055595	98.057251
69.070923	301.160706
70.065826	1459.268188
77.038696	69.659882
79.054733	2066.8396
81.070168	4583.420898
81.080078	97.338692
82.065498	209.963562
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84.081131	5527.114746
95.087044	104.20652
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103.053818	382.570343
110.096901	200.136948
111.960808	72.185738
112.008446	84.214661
112.095299	32.96402
112.111893	31611.523438
112.123161	279.865997
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112.903389	16.833633
113.076942	26.847595
125.014946	719.022522
127.009453	99.778008
131.048645	196.662247
159.054657	573.211426
271.063629	1197.997559
272.121643	24.340296
273.058136	87.734756
309.081665	152.188675
323.095398	31.583517
351.126526	341.769104
353.121094	94.405014
382.168304	1505.93042
384.154053	97.312439
384.166992	526.694031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223492
PEPMASS=451.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223492
SCANS=12009
37.010239	32.557415
39.025139	74.212067
43.056187	467.143463
54.047287	90.827209
55.018463	110.764908
57.046368	667.159973
61.02895	72.610451
69.034241	47.789856
81.032509	151.05423
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82.041542	147.673111
85.028999	177.113037
107.048775	641.565796
111.055428	61940.480469
111.068153	897.077332
111.752167	27.063536
111.761772	13.703685
111.873032	37.980576
111.912056	12.565671
111.965324	47.557442
112.051132	365.302032
127.038185	35.517075
149.0979	48.915752
152.968277	47.759613
153.102234	29723.011719
153.115936	263.643799
153.176697	38.916016
153.931885	10.812854
154.030746	13.835778
154.350113	12.425359
155.046494	13.559276
247.145981	131.641312
289.190918	12976.788086
289.211243	174.420502
289.240784	43.493015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223493
PEPMASS=473.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223493
SCANS=12010
269.127319	84.803307
295.140564	24.100992
310.166901	63.604916
311.161194	45.849091
311.173645	997.133484
311.180542	53.82304
311.187897	12.97471
431.184204	32.19986
473.225098	495.925659
473.280396	22.807608
474.2341	142.667053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223494
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223494
SCANS=12011
43.019791	3337.911133
43.024136	176.054138
44.014793	80.82283
59.050251	1831.4823
59.059383	45.86578
107.049034	317.588989
121.064278	100.0924
135.080307	107.300392
149.05957	461.148071
156.985535	615.888733
156.995255	58.43462
159.081161	111.42942
161.059189	615.946167
165.052887	42.86911
174.011002	96.539925
177.054733	25.241697
177.091248	5313.123535
177.101395	48.761959
177.977753	19.339815
201.093353	176.718414
219.100449	440.459656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223495
PEPMASS=403.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA1343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)
INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223495
SCANS=12012
68.995308	1698.100586
83.029465	119.426949
97.044281	136.404938
109.044762	4863.097168
127.034416	221.692459
174.910126	81.979973
175.036209	20313.615234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223496
PEPMASS=425.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA1343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)
INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223496
SCANS=12013
80.947563	38.075245
109.046082	47.134357
175.036804	308.324493
176.048233	42.273083
220.033676	87.757591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223497
PEPMASS=471.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolvaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223497
SCANS=12014
43.019215	44.878639
57.072681	66.384468
471.144989	23.513592
472.145691	23.978884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223498
PEPMASS=449.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolvaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223498
SCANS=12015
91.054428	3790.637939
91.062981	119.861961
109.064346	75.421822
119.048767	23214.037109
119.057487	196.878906
119.523933	23.599417
135.043777	2090.700684
178.041824	133.670837
206.038345	118.0
252.102112	9249.771484
253.127838	75.323341
431.15329	217.567566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223499
PEPMASS=409.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beclomethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223499
SCANS=12016
46.066517	73.3433
123.042862	109.235641
177.088593	35.403008
179.06781	91.641716
181.083878	69.263893
193.083542	26.998417
205.120316	18.956474
221.116119	46.325378
223.093811	27.915274
235.132889	11.481339
237.111267	79.96154
277.143768	36.834869
279.156677	22.183498
294.135406	10.992524
295.154846	20.880024
335.149048	25.512014
335.179291	35.20195
335.18457	38.462723
341.148712	24.141447
349.197937	55.172134
351.179688	73.923248
408.213776	20.028517
409.147217	14.680196
409.18631	30.302433
409.219391	30.093235
411.200745	37.134338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223500
PEPMASS=296.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sumatriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCN(C)C
INCHI=InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
INCHIAUX=KQKPFRSPSRPDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223500
SCANS=12017
22.62846	151.0
23.392382	86.0
25.035225	144.0
35.823807	142.0
35.895283	85.0
38.513058	106.0
39.656944	139.0
40.382244	100.0
42.033787	969.0
42.040752	84.0
42.922127	40.0
43.050842	98.0
43.082794	113.0
43.487854	67.0
44.782696	172.0
45.614746	52.0
46.064548	146.0
48.550011	166.0
51.120983	124.0
53.976151	30.0
55.497162	103.0
55.661087	114.0
56.049614	94.0
58.005352	119.0
58.065155	46464.0
58.074371	458.0
58.13102	90.0
58.157368	26.0
58.192108	55.0
58.211281	52.0
58.286533	79.0
58.291023	41.0
58.452389	26.0
58.502831	45.0
58.532997	50.0
58.609795	51.0
58.632645	30.0
58.637455	58.0
58.663918	24.0
58.709637	21.0
58.735577	55.0
58.75658	24.0
58.945744	35.0
58.983131	25.0
59.027771	35.0
59.061562	222.0
59.164204	25.0
59.880329	26.0
62.961018	85.0
73.991455	75.0
78.047218	77.0
80.04821	113.0
97.420082	94.0
103.048836	126.0
115.053329	512.0
128.047638	168.0
128.066513	164.0
129.056396	488.0
129.069962	837.0
129.339386	45.0
130.065292	1686.0
130.079926	67.0
130.151596	22.0
131.942337	31.0
132.079483	78.0
139.862198	59.0
141.072128	108.0
142.06665	578.954712
143.073334	373.978607
144.165039	50.0
147.819946	111.0
155.644958	77.0
156.07045	62.0
156.080612	10462.595703
156.089569	403.455475
156.101852	34.0
156.231384	97.0
156.950714	41.0
156.970398	42.0
157.007782	27.0
157.076675	172.0
157.08812	13290.286133
157.11322	208.0
157.326767	72.0
157.571136	29.0
157.701294	62.0
157.726929	30.0
157.910431	54.0
158.226364	48.0
158.240189	26.0
158.859192	62.0
159.033447	28.0
159.106735	88.0
172.07753	144.0
173.111282	83.0
174.088547	246.0
177.737579	119.0
187.117325	126.0
201.137665	186.0
201.148804	97.0
251.086243	4578.313965
251.943604	53.0
252.000946	40.0
252.101318	220.0
252.547256	46.0
252.824387	44.0
253.079178	197.0
461.794617	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223501
PEPMASS=437.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162749 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2ccccc2Cl)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H21ClN4O3/c1-28(23-25-14-5-15-26-23)17-12-10-16(11-13-17)6-4-9-20(22(30)31)27-21(29)18-7-2-3-8-19(18)24/h2-8,10-15,20H,9H2,1H3,(H,27,29)(H,30,31)
INCHIAUX=UVRQUYCEOIBPPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223501
SCANS=12018
74.014427	55.208973
75.022514	131.891815
91.05407	187.375229
93.033669	297.407135
93.068962	106.859909
108.054337	151.486176
109.063789	249.389008
110.999336	2325.109619
112.997345	163.628006
115.05407	1436.732422
116.947159	31.551693
117.055656	106.299469
117.069496	1379.99292
121.041634	96.426804
125.017761	42.9118
128.062363	77.646935
129.010361	147.180954
129.070679	281.35022
130.012375	40.801441
130.063812	286.901184
131.071442	340.915375
133.063232	76.560059
134.070618	459.312714
138.994263	37085.175781
139.006561	574.872925
139.839905	24.550232
140.028397	24.838631
140.037506	45.296043
140.991226	4469.191895
141.005157	151.173981
143.07019	57.570438
144.080811	178.558594
146.070969	57.050411
146.096161	798.639404
147.078308	426.289062
156.021454	60.425064
157.086517	73.26384
158.095154	53.425407
159.103607	115.202911
168.06694	28.622574
170.069138	89.15509
180.07428	73.565346
180.080795	108.175957
182.070786	86.94899
183.077423	69.635117
183.088531	79.085129
184.087112	446.954071
184.100296	18.684412
186.10112	725.223816
195.09317	81.087402
198.104614	158.010864
208.017075	97.225998
208.050674	65.060822
208.085907	359.093933
210.103073	2228.673096
211.098953	38.391808
212.116226	358.933807
219.091736	119.588005
220.079254	93.436043
220.087662	670.490051
223.109787	470.475647
224.046951	76.856422
224.117966	7017.881836
224.12677	50.918907
224.134918	113.618736
225.116211	350.784546
225.933212	13.070121
236.118256	5312.277344
238.13324	1838.584229
251.130417	28.746632
252.041595	185.473465
253.14473	1401.053711
254.129059	414.399872
254.143967	103.411453
264.110626	265.780151
282.123016	456.270172
282.127502	71.492088
283.12146	24.147947
297.137024	134.255005
310.089661	57.027683
324.090485	61.266171
363.113403	53.550316
391.131836	198.236938
393.148254	177.3461
419.121094	65.173317
437.117126	28.575407
437.136475	1328.364746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223502
PEPMASS=437.005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sertaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc(Cl)c(C(Cn2ccnc2)OCc2csc3c2cccc3Cl)cc1
INCHI=InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
INCHIAUX=JLGKQTAYUIMGRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223502
SCANS=12019
43.01823	114.665459
69.044579	2161.27832
81.044647	358.441437
145.01207	297.41925
180.987198	25344.90625
181.002289	310.001862
182.983444	3752.70459
182.997437	82.779388
239.010208	82.970558
249.020813	306.72049
255.009827	1086.928467
257.009949	230.023926
338.95166	149.786865
340.954224	83.919136
437.004822	3431.938965
439.001221	1633.31604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223503
PEPMASS=571.807
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IOPANOIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Cc1c(I)c(N)c(I)cc1I)C(=O)O
INCHI=InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
INCHIAUX=OIRFJRBSRORBCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223503
SCANS=12020
57.033371	66.833221
93.05777	508.420776
104.049454	57.597752
105.052414	105.523438
105.057625	232.507462
121.05217	423.488251
145.088562	293.480286
148.076614	208.562531
163.062866	986.939941
163.09967	500.013763
173.083344	194.785858
176.070953	536.363953
191.093491	1082.370239
231.961273	1542.964478
247.95694	2843.375488
275.955078	99.138962
290.00238	1252.822388
317.998718	6489.424805
358.853333	70.962677
358.865967	1036.547241
398.859833	201.442917
444.902649	2761.562988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223504
PEPMASS=340.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LOXORIBINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2c1c(=O)nc(N)[nH]2
INCHI=InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)
INCHIAUX=VDCRFBBZFHHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223504
SCANS=12021
43.028904	277.40567
45.033546	114.962288
55.018604	51.39986
57.034023	97.921982
68.01329	34.995136
68.049675	411.172943
70.038429	118.846153
80.049782	110.789757
86.034088	46.648262
93.04335	258.020935
95.060837	218.367706
96.0205	71.65509
96.044266	89.046951
97.026817	518.19812
98.059814	192.704803
111.030663	227.899673
111.05294	603.59436
121.040649	285.969879
123.032036	400.392181
123.05471	378.382935
125.022438	373.031097
125.05777	277.452972
138.065796	323.196564
139.025085	140.33371
139.048889	414.443848
140.082077	91.522423
148.052368	84.148598
152.057205	674.011047
165.06427	210.383133
165.077499	107.919754
166.035843	467.594666
167.044113	2930.458496
168.038651	48.80822
180.051315	549.421143
180.07193	75.177063
191.057495	116.764549
208.082993	9128.883789
209.05394	117.424934
209.080643	73.043282
274.096283	48.787685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223506
PEPMASS=364.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223506
SCANS=12023
321.60791	78.0
364.138763	113.120499
364.150574	772.879517
366.476349	25.0
366.566528	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223507
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naltrexone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
INCHIAUX=DQCKKXVULJGBQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223507
SCANS=12024
36.000751	121.0
39.023529	71.0
40.02573	105.0
42.042786	118.0
53.038681	204.0
54.968399	135.0
55.017319	111.0
55.054638	4760.0
55.061596	86.0
56.049614	345.0
68.053696	139.0
70.029449	112.0
70.064941	99.0
77.037605	109.0
84.04409	72.0
92.048828	140.0
97.063866	92.0
98.097145	83.0
105.032104	103.0
107.066772	93.0
110.059784	130.0
115.053329	81.0
117.071915	85.0
120.0802	106.0
129.071594	107.0
131.070602	59.0
133.090408	105.0
134.061554	68.0
143.048935	65.0
145.086777	62.0
146.056992	123.0
146.992371	185.0
147.045685	86.0
147.068161	345.0
150.056778	120.0
152.886658	84.0
153.073135	91.0
154.061859	82.0
155.087021	82.0
157.066833	168.0
161.06012	162.0
161.339294	99.0
165.069214	103.0
166.079697	112.0
167.072968	73.0
173.059082	275.0
175.071655	109.0
177.070251	83.0
177.091156	80.0
179.08609	212.0
179.103302	112.0
181.062164	178.0
185.060516	121.0
185.086151	92.0
193.061218	67.0
195.080719	100.0
197.057816	88.0
199.079681	225.0
199.111343	106.0
200.105453	194.0
202.121979	206.714279
208.079407	68.0
209.05928	145.0
210.090897	420.0
211.074463	266.0
213.091705	251.0
219.079971	77.0
222.093765	110.0
222.808228	86.0
224.071304	89.0
225.090454	184.0
226.083862	141.0
227.069214	609.0
227.107285	124.0
228.100952	763.716003
229.073685	149.0
231.101074	88.0
231.117783	66.0
236.106064	86.0
239.093521	101.0
239.108093	66.0
241.125656	120.0
242.077744	99.0
245.663574	91.0
250.166763	124.0
251.124084	106.0
252.101822	203.0
252.140579	103.0
253.08667	101.0
254.109634	62.0
254.117142	304.0
255.099533	118.0
257.76297	71.0
259.0961	92.0
264.097839	74.0
264.105499	164.0
264.136139	99.0
267.125031	3571.835205
267.138794	82.0
268.09201	103.0
269.104523	172.0
269.116486	92.0
270.111511	2521.385742
271.132507	107.0
271.22821	66.0
272.046204	108.0
278.094604	67.0
279.119629	95.0
280.138672	98.0
282.10611	197.588852
282.115967	172.411148
282.147003	1359.879639
288.139099	148.0
296.122406	93.0
296.157562	88.0
297.165741	260.0
322.146088	72.0
324.139862	183.931625
324.159119	14312.938477
324.176117	97.0
324.399567	60.0
326.181335	111.0
326.274933	83.0
342.171143	2147.076904
345.212158	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223509
PEPMASS=306.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bucumolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2ccc(=O)oc2c(OCC(O)CNC(C)(C)C)cc1
INCHI=InChI=1S/C17H23NO4/c1-11-5-7-14(16-13(11)6-8-15(20)22-16)21-10-12(19)9-18-17(2,3)4/h5-8,12,18-19H,9-10H2,1-4H3
INCHIAUX=CIJVBYRUFLGDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223509
SCANS=12026
38.596127	88.372856
39.023357	204.380829
41.038925	805.145691
44.049503	143.290833
51.02227	92.238594
55.022747	91.962357
56.049599	14108.699219
56.057991	143.366562
57.033482	159.674896
57.058666	307.293518
57.070053	3939.756592
57.080029	172.586227
67.017265	424.784943
74.05999	2151.305908
77.038406	1953.330566
79.053818	1013.510803
91.053795	2288.63208
91.061783	121.730179
93.06945	565.035339
95.050186	62.122761
102.046501	552.906189
103.054123	15931.085938
103.063339	43.388485
103.073128	53.131374
104.064346	160.030182
105.069908	3271.581787
115.053688	637.746216
119.048424	514.627136
119.085686	827.945862
121.064537	5391.464355
121.074867	158.429199
127.054665	73.367676
128.061188	363.004089
129.069962	1175.687988
131.048935	10400.486328
131.059311	171.630493
131.085571	317.439331
133.065094	1485.776855
141.068069	95.137619
144.055557	153.394958
147.044159	554.986877
147.08046	376.231659
149.060181	702.399963
157.064987	156.498932
159.035645	97.648499
159.04361	5296.856934
159.056274	179.402176
161.059845	665.038025
173.060089	17.96793
175.037308	338.392731
175.075928	73.950989
177.054382	19217.060547
177.07074	43.982491
177.642487	10.944571
178.090637	36.640251
185.059296	64.244812
187.075302	475.018921
189.054474	3283.333496
203.070084	14877.583008
203.087952	40.04985
203.105362	26.88232
204.340027	27.98888
215.07135	665.424622
232.096954	1346.379395
233.078995	144.938507
250.093628	57.131512
250.107101	11648.975586
250.126862	73.350624
251.216766	25.235415
251.249115	16.960728
306.173889	63.823235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223510
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxifiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)NC(CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)OC
INCHI=InChI=1S/C21H29N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h5-8,15,17H,3-4,9-12H2,1-2H3,(H3,22,23)(H,24,27)(H,25,29)
INCHIAUX=IRAXRQFCCSHQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223510
SCANS=12027
39.023075	52.42099
42.033825	172.610611
43.018169	116.025597
43.029217	130.515564
56.049522	141.913452
56.052639	56.83353
57.045422	129.683228
57.070511	108.692688
58.029278	85.184181
59.060482	2037.442627
60.044868	78.019577
66.033302	58.839558
70.028351	389.873474
71.012703	138.500961
74.059456	271.274445
77.037079	102.66153
83.060219	318.108307
84.031181	44.48135
84.044189	445.212677
85.039474	2872.655762
86.023659	249.197189
90.054123	89.278778
91.053253	243.084885
94.029572	48.989189
96.008575	98.793625
99.054329	401.815033
100.038963	238.830963
101.070869	609.72998
102.033195	574.998657
102.054596	2062.818848
103.049156	173.316254
106.06414	296.996216
108.04744	49.643974
111.017593	105.59359
111.055145	45.810856
112.038017	89.164902
114.019096	136.897934
114.054596	111.444344
116.033234	49.181305
116.049423	522.966248
117.065865	458.668243
118.049728	135.299118
119.060509	1512.227661
119.081062	688.324524
127.051781	55.275146
128.050278	101.322716
129.043991	245.561356
129.065918	157.551514
130.037766	56.246555
133.075134	61.343876
134.046417	95.464325
134.070511	41.600426
134.083328	299.273712
134.089386	98.422363
135.055466	470.617828
135.078369	70.388939
136.086578	431.682922
137.069504	52.907246
142.064377	110.526566
143.044891	44.013412
143.06076	1131.017944
143.080109	161.296158
145.039261	1059.881958
145.060562	3630.618164
145.07399	130.493088
146.071106	977.218262
148.086411	217.053558
157.075592	125.368553
159.076233	83.485504
159.113663	533.406067
160.086746	1940.746704
161.084091	62.086296
162.06604	3187.43457
167.060455	86.218597
169.077087	109.649452
171.055145	2478.55835
171.092117	252.809814
186.10228	1004.005371
187.073364	51.37941
188.081573	5336.438965
194.072937	94.34375
195.055527	475.523376
195.075882	396.593079
200.094299	835.498352
201.123016	124.320572
202.109634	146.570908
206.090958	119.82888
211.086502	46.444374
212.081741	5072.727539
212.101044	75.681778
213.067123	135.152496
219.134766	403.373077
224.080811	255.07045
227.118011	34.785744
228.099228	67.844826
229.108505	1908.047485
230.092331	590.479736
235.105789	44.096947
236.083008	338.563354
241.109848	216.179169
243.122513	48.840347
244.14447	144.771057
247.116943	276.783356
253.108398	523.379456
254.094452	202.561432
264.075531	95.395493
270.085236	75.294273
270.135162	171.632416
271.118195	1061.842285
272.125397	75.348778
279.082153	81.055969
279.089661	54.280468
281.104431	129.061371
287.114838	40.497898
288.146088	472.671448
296.105072	166.089767
296.115967	201.562271
297.097839	96.58107
307.07608	44.656574
313.129974	669.232666
314.109222	48.840347
314.11496	48.381371
314.12442	94.818024
324.101593	69.989464
324.10965	131.522171
325.088806	71.943069
328.137115	46.509254
329.120575	43.938652
329.127655	66.239159
330.154419	108.680725
331.137939	416.313965
331.145294	43.730534
339.105774	389.174988
344.207397	47.875114
348.165741	1825.734497
349.174011	59.774826
353.159241	41.066315
356.135956	1428.121948
357.119049	378.35965
360.129211	285.40152
370.190674	132.132523
371.171204	141.818588
374.12973	102.767204
374.146423	2572.53125
388.198883	1015.147766
389.193665	59.171791
404.227661	75.397705
430.207031	53.357861
431.192291	70.096207
448.218689	3514.744385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223511
PEPMASS=382.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JTP-4819 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CO)C1CCCN1C(=O)C1CCCN1C(=O)NCc1ccccc1
INCHI=InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)
INCHIAUX=ICULFJDHZQTNRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223511
SCANS=12028
70.065544	52.386871
92.047028	15.46419
150.050995	42.272301
231.110092	131.023453
249.122055	469.349121
253.090424	63.787529
313.116272	62.441917
364.162994	257.598694
382.17334	2205.731689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223512
PEPMASS=382.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=azelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
INCHIAUX=MBUVEWMHONZEQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223512
SCANS=12029
39.023617	145.079605
41.0392	111.539902
42.033676	400.701965
44.049667	1049.820068
53.038727	390.976562
55.053932	434.019257
58.040047	50.422024
58.065151	10649.78418
58.074558	117.375046
58.451393	13.216314
59.073002	37.507732
65.038467	173.023331
69.058441	91.018456
69.069504	495.863861
70.065033	1721.586548
70.074493	33.572006
77.038315	262.744568
79.054527	2191.071777
81.069748	5357.091309
82.065292	197.067627
84.080833	4344.963867
84.086823	110.474571
84.091347	33.420616
96.080696	73.716621
97.087845	304.160217
103.054237	414.032867
110.096535	238.356033
112.099968	20.976648
112.112061	28605.470703
112.123199	144.455338
112.135521	55.21204
112.182907	27.906729
112.211411	12.456457
112.848022	23.372952
112.945396	11.531565
113.003487	20.509512
113.130417	48.262157
125.015129	723.987793
131.047226	96.198479
132.04425	41.86261
159.054504	545.286255
271.062836	1318.446533
272.07132	113.400391
309.076538	162.459808
351.117249	24.199831
351.12738	561.329346
382.15271	91.963081
382.16806	2032.512573
382.312073	15.491338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223513
PEPMASS=473.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223513
SCANS=12030
185.04129	55.667442
310.163757	111.427124
311.172577	1495.927612
473.21228	144.230881
473.225342	1216.284546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223514
PEPMASS=451.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2ccc(OC(C)C)cc2)c(OC2OC(CO)C(O)C(O)C2O)nn1C(C)C
INCHI=InChI=1S/C23H34N2O7/c1-12(2)25-14(5)17(10-15-6-8-16(9-7-15)30-13(3)4)22(24-25)32-23-21(29)20(28)19(27)18(11-26)31-23/h6-9,12-13,18-21,23,26-29H,10-11H2,1-5H3
INCHIAUX=GSINGUMRKGRYJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223514
SCANS=12031
41.03904	442.186188
43.054417	427.395813
45.03389	100.027489
52.018017	73.33506
57.037312	84.749123
57.04467	377.115509
57.049576	84.645515
61.029446	67.142456
68.048828	123.971062
83.060005	340.26236
85.029037	290.23764
95.048172	147.254288
107.048759	535.095154
111.028015	97.123184
111.039452	75.941704
111.055367	53144.09375
111.066902	444.813232
111.719193	40.173729
111.963921	12.074364
112.052048	303.556763
112.224701	35.310055
153.083618	22.442673
153.102127	28479.681641
153.118332	99.311279
154.309784	36.563816
154.326614	17.312479
289.190582	13489.197266
289.206421	95.053185
290.208466	79.647896
291.268799	15.132881
291.856781	13.69261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223515
PEPMASS=383.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vapendavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1noc2c1ccc(OCCC1CCN(c3nnc(C)cc3)CC1)c2
INCHI=InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
INCHIAUX=DKSVBVKHUICELN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223515
SCANS=12032
42.034344	132.424545
44.050308	29.296602
53.026051	76.449944
54.039051	46.923264
55.042229	167.537033
55.053986	88.708488
56.049553	235.779633
67.041298	74.415398
67.054459	105.51741
68.049629	389.43869
69.070686	60.178177
70.064964	65.345673
77.038986	33.949444
78.034393	68.731583
79.029099	79.644997
79.053627	46.576435
80.049683	143.919449
81.049248	71.349686
81.057663	458.975189
81.068855	82.154739
82.064911	1304.694214
83.060638	65.787575
83.072525	373.625641
93.044388	89.176201
94.052551	892.056335
94.065239	262.274902
95.059998	1084.889404
95.072067	64.299644
95.084846	56.069889
96.080856	261.204071
98.096336	55.023384
104.050102	31.221163
106.051849	36.176674
106.064789	46.220406
107.05938	132.636551
108.066994	485.815033
108.081268	98.211731
108.085129	13.765709
109.06353	787.999817
109.075462	348.208496
110.096794	293.343475
112.111702	843.702698
113.110977	37.429726
119.060799	73.523308
121.07576	989.539551
122.071068	1723.670898
122.083672	1198.883423
122.093712	79.638901
123.101395	22.604441
131.05806	42.158604
132.079742	38.610661
133.075516	76.006538
134.071091	1147.905884
134.084351	173.086899
134.090652	31.52651
134.973236	38.038086
135.092682	380.712402
136.086273	949.489868
136.099762	136.476746
147.079422	77.512985
147.090744	142.159149
148.087067	1574.037231
148.096497	105.629044
149.107864	52.867676
149.120346	48.709114
150.105911	54.305542
151.026093	27.596313
152.032684	57.881393
160.098831	36.54818
161.107132	76.542778
162.04126	44.620956
162.101624	719.718933
163.122711	159.78569
174.104599	29.852648
175.104767	40.219597
176.118408	1468.317383
177.117615	92.164688
190.133499	423.513611
191.141937	39.894173
204.149445	1334.914185
220.142776	45.887131
232.180725	53.291912
261.121368	126.247955
339.173523	39.702351
339.186462	19.395073
353.163452	48.311016
355.161682	84.576851
355.176178	3868.980225
383.207428	2201.550049
383.238831	61.862419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223517
PEPMASS=374.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Endoxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
INCHI=InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3
INCHIAUX=MHJBZVSGOZTKRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223517
SCANS=12034
42.034523	460.376404
43.041878	566.01886
56.049427	1183.247437
58.038223	18.760048
58.052658	74.823669
58.065151	21616.146484
58.074268	154.128296
58.283703	11.75107
58.601753	16.466623
58.612553	10.72939
59.062599	47.570492
77.039055	270.213776
79.054192	91.61142
91.054115	1429.314941
93.069839	45.071873
103.053398	98.84758
105.069992	417.53244
107.04908	1181.459229
115.054451	204.664963
117.070358	259.396179
121.064751	257.269867
127.05442	233.81955
128.061615	706.980164
129.069946	2621.962891
129.077286	92.209373
129.097748	58.185608
145.064987	1660.995483
147.080688	47.101345
152.107056	931.802612
155.060654	131.009064
165.072586	114.922249
171.080338	20.7875
179.086487	51.526875
180.093796	41.071564
181.067551	49.548584
183.080368	211.376923
194.072571	373.921326
195.083649	209.677628
199.075104	178.142303
207.079788	284.245148
208.088333	424.24646
210.069046	86.342064
222.101517	59.568977
223.07753	71.894852
223.111893	1094.024658
223.119278	81.694092
224.081116	72.091057
225.090302	114.142601
238.095917	131.235519
249.126877	81.095177
270.102295	75.518524
287.105865	47.864223
301.118195	44.158203
301.123596	451.720123
316.135223	58.254269
316.144897	299.399963
374.210693	176.438797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223518
PEPMASS=392.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tonabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(Cl)c(F)cc1
INCHI=InChI=1S/C20H19ClFNO4/c1-10(24)11-5-7-16-13(8-11)17(18(25)20(2,3)27-16)23-19(26)12-4-6-15(22)14(21)9-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=XLIIRNOPGJTBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223518
SCANS=12035
43.017967	2933.514648
43.027725	64.892738
44.01318	116.826332
59.049267	1592.572021
59.057076	26.430204
107.047997	141.567902
128.989914	188.393906
131.084564	59.65134
135.079727	150.255737
149.059708	621.680603
156.984787	683.911926
158.981583	67.374168
159.078995	256.589966
161.059875	1015.326355
174.010696	56.309044
177.090866	5883.250977
219.100586	302.792114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223520
PEPMASS=425.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA1343 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)
INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223520
SCANS=12037
80.947899	41.800907
82.945473	35.254593
175.036469	539.046509
175.048553	29.427256
310.876038	19.02984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223521
PEPMASS=403.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PA1343 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C15H13F3N4O6/c16-15(17,18)28-11-3-1-9(2-4-11)7-27-14(23)19-10-5-21-6-12(22(24)25)20-13(21)26-8-10/h1-4,6,10H,5,7-8H2,(H,19,23)
INCHIAUX=CNSIELLVDSSIAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223521
SCANS=12038
68.994652	2329.557617
83.029015	168.59288
109.044731	5858.106445
109.052292	151.01474
127.034973	199.447464
174.946609	83.913345
175.036636	21901.134766
175.05452	171.516937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223522
PEPMASS=508.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tubulozole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1
INCHI=InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)
INCHIAUX=OGPIBXIQNMQSPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223522
SCANS=12039
54.035648	50.645863
69.044624	1085.170654
69.050514	69.369202
80.048981	1613.351196
81.04467	1226.188843
81.654831	13.702137
82.052643	4604.248535
91.054482	67.977089
94.065041	1061.328247
104.048561	56.297245
106.065018	170.384064
109.040054	49.211967
109.075699	78.86438
110.08268	131.220993
118.066452	49.280567
119.074165	67.82177
120.042694	125.045494
120.080193	62.24062
121.086342	67.12458
122.097656	59.98447
123.01339	54.917824
124.021454	16878.060547
124.03521	127.993103
126.015099	163.613159
127.051956	52.822662
130.062988	240.028351
131.072937	534.327148
136.022003	311.717377
137.028885	1850.812988
138.028564	127.88903
138.053055	110.856133
139.022903	89.197807
147.026001	123.195847
150.000565	885.539795
150.0215	75.367264
152.052765	3882.125732
156.044937	21.871235
157.051758	403.61261
158.975891	2229.676025
159.102386	42.438026
160.973602	943.360352
162.036743	153.759933
162.044556	86.503761
164.016434	761.798889
164.052246	217.390808
167.081802	418.029572
168.011322	672.086182
168.02565	115.529152
169.968506	55.288216
172.958603	153.120789
175.06543	39.850494
182.027786	436.099701
184.992706	128.229477
185.966614	104.772682
187.960449	40.882763
188.969223	141.003799
190.032257	350.327454
196.042603	5458.969238
196.053711	68.922081
196.069107	52.059204
197.040756	51.005161
198.038956	158.193909
203.037689	63.014809
208.042633	68.997177
210.057968	874.536255
212.055466	90.741501
236.07399	151.197067
238.004639	89.774002
244.007538	126.486526
253.074402	189.954239
254.075516	95.404648
254.084885	745.878052
255.009155	1493.509399
257.004944	586.755371
283.035858	68.980797
436.064392	526.957275
438.062378	65.813171
438.077026	55.77132
440.052124	279.626648
462.044495	2306.393066
463.038818	88.639549
464.040924	910.339722
464.095703	270.588257
466.094666	275.570343
480.055511	1136.778931
508.056458	53.724045
508.067505	291.432709
508.085541	12462.125977
508.108673	55.029224
508.117523	109.996635
509.188599	35.387379
510.05423	35.918003
510.082733	5859.65625
511.074158	54.080124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223523
PEPMASS=530.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tubulozole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1ccc(SCC2COC(Cn3ccnc3)(c3c(Cl)cc(Cl)cc3)O2)cc1
INCHI=InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)
INCHIAUX=OGPIBXIQNMQSPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223523
SCANS=12040
530.048157	34.582581
530.066711	297.026611
532.062378	158.318024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223525
PEPMASS=449.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolvaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)Nc1cc(C)c(C(=O)N2CCCC(O)c3c2ccc(Cl)c3)cc1
INCHI=InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
INCHIAUX=GYHCTFXIZSNGJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223525
SCANS=12042
50.014187	149.0
91.053589	1530.0
92.173935	42.0
107.048889	107.0
109.065178	153.0
119.042915	207.0
119.048599	7777.706543
119.062973	152.72728
119.152611	40.0
130.074554	128.0
135.04483	1090.0
137.428482	27.0
206.036362	144.0
212.312408	50.0
252.101074	3468.50293
252.115631	72.0
253.316589	15.0
431.157959	62.0
755.903687	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223526
PEPMASS=439.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=suxibuzone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)
INCHIAUX=ONWXNHPOAGOMTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223526
SCANS=12043
38.844185	70.0
95.047394	120.0
104.991859	95.0
123.04126	99.0
137.099106	13.0
157.695358	20.0
181.084549	108.0
193.083038	112.0
211.094391	116.0
251.091721	105.0
267.120819	82.0
379.17337	82.0
381.14856	86.0
407.197723	50.0
439.240936	56.0
441.208252	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223527
PEPMASS=409.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beclomethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=NBMKJKDGKREAPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223527
SCANS=12044
93.070061	111.791771
349.161591	38.77496
407.167419	71.104698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223528
PEPMASS=285.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nolatrexed dihydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O
INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223528
SCANS=12045
44.98317	77.960808
50.011612	50.711044
51.021755	328.800415
52.029686	182.775116
67.04026	1362.278198
76.016907	131.783218
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78.032776	1535.851807
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80.048454	10564.27832
80.057922	128.552658
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102.033226	426.391174
103.027519	105.752243
104.048759	2441.022461
104.054916	52.298855
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105.034035	412.148865
105.044212	199.836945
105.05722	203.238586
106.028282	108.073334
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111.012871	3226.666016
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115.054199	185.957565
118.050125	38.63023
119.059227	174.080154
120.044113	255.703583
120.054214	264.466797
121.009773	169.051071
124.024887	34.575298
127.055305	530.799316
128.049683	95.986679
129.044647	568.942322
130.03981	126.062965
130.052139	135.865143
131.06189	201.471573
132.043762	2651.507812
134.005051	118.493782
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136.022064	228.805603
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148.023941	82.445663
149.029922	185.831146
150.05481	121.259888
152.051254	102.370262
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154.064957	2231.868896
155.061569	110.233856
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161.017136	311.15448
161.058365	90.444801
162.0672	218.049347
164.015335	197.873215
167.071823	200.277176
169.075562	433.821747
170.018692	150.431122
171.026123	1423.489746
172.02298	242.195114
172.048279	23.539261
173.019623	15.787088
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174.063538	328.695282
179.059708	296.155334
181.075241	192.82457
184.024155	171.79718
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186.036545	684.559204
188.02861	49.51442
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190.044479	307.861084
191.026016	133.65155
194.063156	122.31443
196.021225	238.009705
198.021637	475.683411
198.037643	1763.987183
199.03656	97.388092
206.037766	1108.551514
207.078018	187.746521
209.07106	76.315147
210.025162	32.011921
210.079239	145.092087
213.013	83.954506
213.049118	441.525085
215.064911	91.170425
218.038483	113.244133
223.032318	516.641724
225.034882	642.428589
225.043961	88.877579
225.050659	123.639351
226.04303	57.948902
227.025177	91.721146
228.058945	64.059937
231.079071	66.554153
234.063568	60.576759
235.077713	102.962433
235.097824	173.4608
236.079803	834.026917
239.051117	266.721954
240.05806	960.457947
240.067917	24.903042
241.042587	2541.645264
241.046692	26.434391
242.075836	151.590424
251.025452	94.961411
251.050125	49.956917
251.091156	264.701965
253.031097	357.583344
267.047058	199.924179
267.070221	1702.145264
268.053894	27786.466797
269.371063	16.810261
270.04303	152.539627
285.080414	22938.689453
285.100525	157.104233
285.356567	22.758673
286.279205	17.758141
287.06842	143.858078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223529
PEPMASS=443.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95092-22-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C25H34N2O5/c1-26(13-9-18-7-8-21(29-2)22(15-18)30-3)11-6-12-27-14-10-19-16-23(31-4)24(32-5)17-20(19)25(27)28/h7-8,15-17H,6,9-14H2,1-5H3
INCHIAUX=JMBHTDWNBUZRFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223529
SCANS=12046
58.064697	132.0
59.484352	11.0
80.049873	161.0
103.052818	93.0
105.068344	113.0
115.054329	86.0
133.075363	100.0
146.062012	175.0
148.085007	116.0
158.059998	102.0
160.071457	162.0
162.668228	13.0
165.090698	494.0
177.078217	125.0
192.101837	168.0
220.096954	2356.0
246.111343	229.0
247.018906	56.0
248.127426	5507.935059
248.893555	47.0
249.148834	128.0
249.208328	15.0
249.309998	35.0
249.560532	40.0
255.430283	11.0
291.172363	142.0
327.154205	11.0
347.178009	11.0
443.264862	153.0
451.460571	42.0
588.463074	11.0
677.244507	11.0
887.962708	11.0
976.598206	11.0
1048.98291	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223530
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3
INCHI=InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3
INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223530
SCANS=12047
83.059326	1508.689087
104.047287	92.974289
128.061432	585.465759
141.056412	506.640808
141.06958	1413.542358
154.064392	1627.040405
154.078156	130.025391
155.084839	1233.203369
157.089203	346.478668
158.095184	140.906845
165.069931	168.255234
167.072571	4010.487549
168.080811	11365.978516
168.089783	64.493881
169.860352	33.75993
170.106567	29.138906
180.080643	6407.576172
182.096252	8631.261719
182.113968	50.008255
183.091324	65.769203
183.106995	41.623703
194.09671	2128.210449
195.11795	85.942383
195.140793	45.363136
196.087387	71.479218
196.112381	89037.835938
196.129532	1347.927734
196.517883	37.663742
196.526443	44.403847
197.083282	3651.995117
197.098328	29.456303
197.154221	25.745462
197.253281	25.861635
197.601898	32.036926
197.748611	10.876759
197.822739	11.953204
197.837479	11.478222
197.851944	39.09367
198.07489	21.229187
198.70784	14.397301
199.005615	15.54214
207.103043	17.305275
208.111481	1763.271484
209.124771	32.644569
210.09227	371.307831
210.100006	36.966877
210.12767	44857.625
210.14566	355.236786
210.929749	27.744106
211.05777	11.216595
211.143677	167.047348
211.385712	17.608633
211.678101	15.117553
225.113617	68.801453
238.122681	20399.210938
238.14035	14.095379
239.078018	43.233917
239.115204	45.872002
302.167389	134.464615
320.109833	39.388973
320.17572	20680.164062
320.194519	69.036583
321.194916	125.608215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223531
PEPMASS=458.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diperdipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3
INCHIAUX=LBSRZVRITCRLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223531
SCANS=12048
41.036743	526.842773
42.03149	78.788734
44.047649	762.96637
44.053371	99.993683
55.052773	1107.453857
56.047974	1729.43396
58.063522	877.497864
67.016655	1906.837036
67.025154	32.610546
67.053123	119.395767
69.068634	2895.250488
70.063583	78.322571
84.045403	73.672859
84.080063	1151.90979
104.024498	151.481903
110.096718	326.440369
111.044563	294.824829
111.61837	14.546023
112.037971	73.527138
112.111511	39943.457031
112.123924	187.87793
112.133133	30.107697
112.790894	33.749374
112.863503	10.84785
112.88076	12.299732
113.015396	32.482983
113.274452	30.293098
122.059212	149.277161
130.122253	11195.039062
130.9328	23.441641
150.052628	128.663528
151.061157	250.242249
167.075104	76.674202
168.080002	708.691284
171.103867	120.198929
174.051819	66.083229
176.031128	68.558327
179.094666	95.316231
182.088409	129.196777
182.096481	194.365814
183.104172	566.137756
183.111069	181.018127
198.090302	104.255394
200.032532	89.468994
201.076706	44.142582
209.085587	223.604385
210.090942	375.142639
215.093246	73.3946
225.077179	132.314026
226.086517	491.03894
242.083252	115.917839
243.087601	104.300163
253.074493	464.697693
255.075897	158.797714
255.089188	987.132996
256.079865	117.365013
282.111755	388.757324
283.07074	1276.393799
283.082092	61.698608
283.108093	152.547455
283.120422	1073.266846
300.074188	86.255249
301.081207	5257.344727
301.095032	118.52388
312.106293	593.88916
327.149261	23.883663
329.055359	11.481614
329.113617	44310.808594
329.13559	369.961639
329.750153	16.509659
330.297455	14.553966
331.3797	19.550358
345.10672	1026.159424
373.139435	5879.438477
458.228333	310.99939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223532
PEPMASS=379.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cebranopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223532
SCANS=12049
46.063454	1163.897095
77.036888	273.598083
79.051933	139.780548
91.054329	863.314209
105.068459	102.658203
115.053879	506.697449
117.069344	376.370056
127.053673	171.020447
128.061295	265.236786
131.086884	180.104507
135.046631	113.795143
141.069489	86.997749
143.084656	286.69278
147.058792	17.358223
148.055222	530.834106
153.070129	527.693665
154.065018	43.877491
155.085098	2784.914062
157.101181	215.570786
161.065659	28.564083
162.071274	1121.202637
165.069977	119.892731
167.084976	102.143669
173.063354	28.494394
174.071411	78.064987
176.090637	12.463387
178.067245	98.362175
179.087479	30.064537
181.100082	73.620476
185.065186	115.008774
187.354172	11.995591
192.080048	123.156219
192.084198	172.084381
198.065094	48.602497
198.071838	238.556961
201.092072	39.401375
210.072968	27.324783
212.085785	546.921326
224.087692	78.388939
225.095642	269.167511
238.101761	306.867798
256.110992	44.586086
262.100067	54.200493
274.101074	87.518333
287.111664	323.206238
289.117737	25.488642
296.13858	82.990547
301.12674	69.05159
314.129578	99.248428
316.149384	2003.140137
316.168945	58.452991
317.156555	110.085548
317.180634	15.549236
334.160095	1145.758057
334.180756	39.649387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223533
PEPMASS=325.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphenbutazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223533
SCANS=12050
53.036427	119.719223
55.015953	161.037964
65.036789	107.254265
77.037689	244.592743
91.05098	98.943069
92.048309	488.378326
94.064758	116.475174
108.043518	233.946136
108.058861	61.518497
120.043594	264.501404
120.079559	69.857513
129.066864	66.63224
148.037521	242.117477
160.108322	68.389618
176.104553	75.88604
204.104385	144.272034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223534
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2
INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223534
SCANS=12051
39.020332	40.58157
41.036568	95.339882
43.052414	53.598949
44.047817	1535.464355
53.036663	18.572445
55.052914	184.039291
63.021965	29.970854
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65.037598	206.693314
67.053154	1435.357422
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68.047974	175.643799
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70.063446	177.425842
70.076118	33.614063
77.037346	186.04895
79.052704	203.51799
80.049339	120.350105
81.070511	47.205509
91.01757	13.758535
91.040245	48.747921
91.053192	17598.4375
91.059494	17.848341
91.06575	149.999603
91.934898	18.421041
93.069664	325.857086
94.063202	46.455101
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103.052444	154.589828
105.068977	499.617554
115.053833	317.284058
117.06881	668.330688
128.061905	411.294922
129.069427	2586.306641
129.08139	28.920103
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141.069916	873.073792
141.082809	44.635651
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142.080017	52.474525
143.085541	420.833069
143.095398	59.363941
154.078491	225.117569
155.087601	13.852347
157.099701	93.079384
167.086761	20.061625
168.092972	53.135571
169.101273	2964.408936
171.116516	1014.913513
171.126099	38.665977
183.116898	44.135834
200.143661	3263.956787
200.149643	26.904585
200.160019	22.534754
201.153976	15.166363
330.221191	45.726658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223535
PEPMASS=309.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nimesulide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1c(Oc2ccccc2)cc([N+](=O)[O-])cc1
INCHI=InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
INCHIAUX=HYWYRSMBCFDLJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223535
SCANS=12052
78.033203	91.028664
78.046234	123.261963
80.025246	48.990097
103.05056	51.376289
127.053719	62.102455
129.055344	128.990768
129.069565	73.809578
143.073807	47.073215
154.046829	25.120674
154.064362	725.654297
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156.080261	104.421066
182.059814	49.086094
183.066895	520.697083
183.236786	13.419177
200.073227	62.464378
213.066544	172.013947
230.067612	145.02652
262.05304	42.834003
292.053253	322.318573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223536
PEPMASS=457.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1
INCHI=InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)
INCHIAUX=GZPOYVTZKHVRHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223536
SCANS=12053
44.047737	495.389313
61.010281	73.988701
81.03167	653.239868
85.03923	167.235046
88.020332	113.618462
91.053238	585.129944
95.048355	2515.17627
118.064491	107.27182
119.048141	382.507172
125.004944	4790.118652
127.02095	223.388535
136.075867	2437.388184
136.085327	54.221809
162.054657	685.266418
163.015259	154.179001
167.117661	62.978794
170.063492	930.341003
172.060654	47.057877
257.05838	947.272583
259.058228	34.527843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223537
PEPMASS=389.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223537
SCANS=12054
35.996605	137.014297
37.005024	179.42186
38.323654	91.509705
39.020901	1058.446167
39.024052	153.647858
39.026497	135.4617
41.036724	1983.852783
42.032261	544.573059
44.047756	3021.05957
44.055061	81.509705
53.038589	85.116447
55.052708	6056.055176
55.057354	204.957108
55.061581	22.805925
56.047943	8165.002441
56.055683	398.338074
57.067837	102.650665
58.063633	3488.115479
58.700733	16.373852
67.053352	430.348297
69.068901	9623.512695
69.079483	166.091934
70.064232	1902.577148
81.069794	92.747704
82.063957	763.882629
83.084206	530.579407
84.079895	20573.242188
84.089371	168.901932
84.345657	10.490296
85.09465	210.73439
86.095345	1059.000854
91.053764	180.11644
96.0606	58.271706
97.08741	650.66803
108.079247	102.587334
110.095985	1544.719116
110.104416	66.349335
112.010277	87.281921
112.111595	82392.9375
112.124733	565.921509
112.286415	36.994888
112.419403	20.887642
132.055832	180.763031
159.066666	91.019409
178.065002	110.407555
193.07608	118.188965
205.070023	43.640446
235.088715	154.805923
236.090836	158.208374
248.096283	94.917259
250.103638	149.534225
276.114075	199.982895
278.103729	288.998962
304.120026	4997.560059
330.156647	78.902962
361.199005	187.780853
387.192657	1052.270752
389.208038	22701.113281
389.229095	209.479813
390.704865	21.31563
391.018188	40.102146
497.055542	38.543407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223538
PEPMASS=598.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO
INCHI=InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3
INCHIAUX=WGUJDBLMJBJUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223538
SCANS=12055
23.940647	44.992779
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38.342426	30.218611
39.022179	80.930023
41.036991	552.797302
43.015537	39.389114
44.047241	260.905243
46.063339	161.279282
55.040649	78.904671
58.063614	1099.673462
59.047783	978.677551
59.053257	32.860466
69.032143	195.865967
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70.063728	237.323578
72.080902	39.294838
72.086609	48.203056
73.051147	995.935547
73.059547	53.488098
81.069481	167.265717
83.047859	234.093185
83.084831	83.367867
84.080116	830.853394
85.028137	308.319946
86.059296	371.698364
86.066223	67.599442
86.096397	170.089218
87.043213	5239.941895
87.051651	79.778862
88.074883	17342.423828
88.086288	262.686218
88.155533	18.283787
88.16301	20.066412
88.347267	13.14285
88.353622	10.794832
88.943024	14.360174
91.052444	29.677912
93.068588	249.658707
96.080399	168.329437
97.06469	141.079712
98.060005	190.079437
98.095894	3738.193604
100.075462	1346.228027
100.08213	131.602753
101.045753	47.14241
101.077934	54.811047
101.082916	1541.470947
105.069824	120.593681
107.085663	73.657562
109.06385	29.301445
111.044388	150.506958
112.075035	355.874603
113.059013	65.116043
113.083328	42.296268
114.079483	63.077095
114.090599	2499.534668
114.102562	64.250946
115.091507	20.622303
115.098595	3003.917969
115.120972	22.515348
116.070335	6335.679199
116.082329	34.444592
121.064606	198.890244
121.100143	186.764694
126.090622	490.733063
127.098381	105.09108
128.106934	200.471664
129.054581	83.658684
130.086975	233.26326
132.101425	4699.145508
132.110657	64.269417
135.043106	36.456528
135.117813	53.048595
137.096054	80.71537
138.098984	87.625305
141.070801	55.99086
145.100922	284.87262
149.060516	49.359409
149.096466	102.206062
156.090378	41.975082
156.101685	2879.260498
156.116028	98.83165
161.096329	41.514423
163.06955	36.740456
163.112	65.995941
173.095795	83.338768
174.112503	14404.675781
174.135529	32.91457
175.079575	13.424409
191.102737	64.687813
192.124069	65.772034
195.121887	26.135057
207.135025	30.85099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223539
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3
INCHIAUX=GFNANZIMVAIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223539
SCANS=12056
43.016148	807.869324
43.052139	92.313347
55.016258	1234.312622
55.052906	219.189224
65.037773	134.114838
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69.031441	801.939758
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73.028572	128.453827
77.037422	660.164368
79.053139	510.476746
81.032333	190.56572
81.068977	726.062988
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87.043518	172.02095
91.053673	1394.262939
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101.021973	292.598022
105.06926	2261.949463
107.047989	210.909576
107.084869	387.002136
109.06369	412.228638
111.043411	229.273193
113.061356	82.187958
115.038315	117.725845
115.052902	433.753937
117.069649	559.941101
119.048698	325.406708
119.085075	975.683533
121.064438	4489.679688
123.044296	300.203552
123.081009	162.650406
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128.062164	459.364685
130.07756	128.864319
131.084763	632.616882
132.055771	93.994469
133.064499	676.186401
135.079987	1145.8573
136.047623	80.455757
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321.144562	130.905334
321.152344	218.097794
339.156281	204.056885
357.16983	575.864929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223540
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223540
SCANS=12057
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248.410614	19.546644
270.094299	223.62413
289.165955	2324.027344
558.250183	432.401184
558.269043	61.460835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223541
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=betamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223541
SCANS=12058
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262.133026	321.858124
263.110474	69.872948
263.142426	949.349487
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280.188599	95.195663
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304.143524	97.83149
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311.167786	257.731842
319.169922	528.765198
324.174774	63.590317
337.177826	232.849823
355.191071	184.842117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223542
PEPMASS=598.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8028409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223542
SCANS=12059
43.016151	2239.950439
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342.161224	42.36198
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359.135559	374.627136
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360.115173	37.161598
378.128998	304.108032
387.13324	63.138096
395.130005	43.796497
395.153503	7188.375
395.201355	33.810844
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397.168549	91.429047
405.137665	43.136482
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419.153015	39.031746
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556.197083	222.327377
556.219666	8269.384766
556.266174	18.552877
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598.203796	84.54837
598.230347	4999.664551
598.250549	109.030136
598.268311	47.582867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223543
PEPMASS=620.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8028409 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1
INCHI=InChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38)
INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223543
SCANS=12060
107.060524	67.090935
133.075745	146.301483
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162.101944	232.516464
298.053864	14.585134
345.149017	22.845161
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459.146454	925.771851
578.204163	12.910111
620.211609	1275.547485
621.218994	52.24625
621.234497	43.368774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223544
PEPMASS=572.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-UR3U6PEG4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1
INCHI=InChI=1S/C26H29F4N3O5S/c1-36-22-7-2-17(14-23(22)39(31,34)35)8-11-33-12-9-19(10-13-33)25-32-21(15-37-16-26(28,29)30)24(38-25)18-3-5-20(27)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H2,31,34,35)
INCHIAUX=AYXYFVWLDFTBIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223544
SCANS=12061
52.706779	11.0
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618.634338	11.0
712.650269	11.0
760.417786	11.0
1124.060547	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223545
PEPMASS=457.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5324 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
INCHI=InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31)
INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223545
SCANS=12062
112.111755	133.85611
130.12056	27.392078
255.093063	30.212379
329.112396	257.520691
329.121521	60.521843
384.15686	53.862083
384.168396	124.82132
457.25415	148.086899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223546
PEPMASS=435.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5324 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
INCHI=InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31)
INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223546
SCANS=12063
41.036304	132.0
55.05283	118.0
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57.451145	48.0
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417.270142	79.0
435.276154	205.0
584.082153	86.0
967.529297	11.0
1066.329102	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223547
PEPMASS=579.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
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INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223547
SCANS=12064
43.016323	68.837105
104.046623	114.216606
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338.017426	329.054718
338.035034	1717.470703
339.050781	27.657866
340.03186	788.123108
354.029724	486.89447
356.026825	566.4599
579.065002	35.078602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223548
PEPMASS=601.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223548
SCANS=12065
109.064445	111.91758
196.005966	188.043594
224.037918	663.693909
264.027832	140.150558
341.040985	69.207199
342.02887	181.113495
380.021759	75.982391
398.076416	63.823105
433.106537	138.12944
455.08847	280.727295
601.056641	3491.907715
603.05426	2975.313721
603.348206	28.682453
605.04364	235.072662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223549
PEPMASS=457.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1
INCHI=InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)
INCHIAUX=GZPOYVTZKHVRHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223549
SCANS=12066
44.063293	144.368439
81.035515	28.43751
81.038551	349.423737
85.042519	90.463524
91.057365	310.481598
95.051872	1455.71582
95.059845	75.414207
96.083458	32.150185
110.061401	121.232841
118.068024	38.376652
119.050865	285.199371
121.029991	26.389166
121.990623	27.346766
124.078331	20.155376
125.006561	1953.521729
125.014885	21.433525
125.018944	24.425436
127.000854	36.351387
127.004654	17.205805
127.024117	26.49502
136.076813	1073.660156
136.082932	38.522713
144.044479	46.521664
153.038254	45.725296
162.055923	478.808777
163.017166	84.057915
170.063431	449.321136
171.070068	30.159401
183.097549	25.740265
201.105301	71.351776
257.052368	33.14809
257.059357	355.805603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223550
PEPMASS=285.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nolatrexed dihydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O
INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223550
SCANS=12067
50.025864	96.0
51.033573	284.965942
67.048241	614.769897
77.043358	1075.894531
78.037842	755.444519
79.046814	2199.80249
80.054031	5665.16748
81.040466	103.195312
95.062622	820.877991
96.046455	454.397675
104.051483	1025.038086
105.036148	354.947235
109.012703	166.719315
110.007179	167.353973
111.015312	1850.637573
127.053467	138.767319
129.046661	283.431305
132.045288	1547.628906
132.069092	108.048004
134.007248	139.830704
136.020859	116.956024
148.020752	110.165993
151.062622	120.221329
154.06459	965.597839
156.053665	176.191284
157.040375	167.424698
161.016998	155.483322
164.011139	108.110664
164.018784	153.686691
166.065109	178.202637
169.073883	271.125336
171.027267	330.388062
173.027252	97.206665
175.074615	366.471985
186.036087	183.821198
189.012787	251.184677
191.028	81.269333
196.02153	213.106644
198.023941	152.007324
198.035583	857.600647
206.038574	390.903259
207.03418	133.214005
208.086716	90.855995
210.080673	55.0
213.049683	165.102615
215.039032	60.12532
223.032486	99.262001
225.036346	442.169281
226.051987	79.586662
235.071243	141.771347
236.080673	561.835327
239.050613	204.92598
240.058167	1238.66748
241.042953	1881.08667
242.07338	314.014648
243.060532	134.605347
250.044144	93.228653
252.100632	167.78508
257.087036	122.346649
267.069519	1251.375
268.053955	15763.882812
269.038544	105.06266
269.208191	30.730671
285.080414	14669.87793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223551
PEPMASS=598.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO
INCHI=InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3
INCHIAUX=WGUJDBLMJBJUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223551
SCANS=12068
37.023907	62.593529
39.038456	1167.417969
39.042362	127.271339
41.053062	3372.195312
42.04929	165.127197
43.031261	401.760742
44.062778	1711.288574
46.077915	1058.456421
55.052216	126.530495
55.063351	154.416275
56.066608	103.981537
57.042534	386.572784
57.826225	84.510315
58.036903	270.26886
58.073586	9431.850586
58.082191	57.335957
59.05769	6721.830566
67.06118	333.372162
69.039864	1338.504395
70.071182	1511.50061
71.055168	106.04287
71.078659	427.019379
72.050179	149.069321
73.057785	5431.327637
73.063751	142.967468
74.065598	223.031372
81.074562	463.033142
82.069702	230.944962
83.052368	950.81897
83.076233	93.442398
83.089409	83.812737
84.084763	4321.366211
85.031914	1242.477783
85.093681	117.20797
86.063622	1991.710938
86.100029	474.395325
87.032799	60.039986
87.047806	24261.96875
87.059708	93.458115
87.938148	45.927048
88.016678	39.234451
88.038177	37.551861
88.07093	20.649292
88.079552	85074.125
88.090424	3595.240479
88.351265	216.119278
88.356979	198.924164
88.753326	47.906242
88.773117	65.445396
89.076019	190.170898
93.073227	484.017578
95.088799	487.715363
96.083122	166.619598
97.067238	442.573944
98.063072	436.510651
98.0989	16136.09668
98.108513	309.959778
99.046211	220.091614
100.078003	6741.602539
100.085953	170.861877
101.06237	87.780693
101.096359	140.293884
105.072456	603.534973
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107.099724	85.374672
108.091438	136.582733
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110.099548	78.353821
110.107452	86.133087
111.046394	504.403992
111.085686	49.415215
112.077293	1870.751099
113.06002	108.48484
113.07402	121.536964
114.084953	88.124413
114.092552	8880.973633
115.107788	46.439304
115.117004	143.114594
115.97245	57.063637
116.046875	59.069668
116.071899	21694.041016
116.084778	131.634674
117.068939	58.857849
117.112785	151.72319
121.067192	113.521866
121.102013	290.31601
123.08197	85.752678
125.098572	79.167488
126.09214	2223.287354
127.075493	24.174377
128.107498	677.533386
129.053558	121.734169
130.05661	50.181664
130.08696	1219.948608
132.102417	12854.99707
132.112396	267.492462
137.095886	278.692444
138.091568	138.331909
139.075439	123.194717
139.112366	51.855755
143.083908	74.499077
143.091675	57.032852
144.101562	325.645325
145.100525	345.973846
149.09787	244.816422
150.098923	73.666214
151.11087	181.644302
156.101852	5464.92041
156.695496	24.485031
159.115494	107.37812
161.096161	63.575523
163.072296	144.399231
163.110077	76.386955
173.097488	81.305328
173.132629	82.417595
174.082901	84.298409
174.102371	110.259697
174.112152	24093.341797
174.12738	207.572906
174.13678	72.944588
174.860001	23.742338
187.107346	39.640312
190.132477	126.501091
191.10643	166.165878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223552
PEPMASS=443.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95092-22-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C25H34N2O5/c1-26(13-9-18-7-8-21(29-2)22(15-18)30-3)11-6-12-27-14-10-19-16-23(31-4)24(32-5)17-20(19)25(27)28/h7-8,15-17H,6,9-14H2,1-5H3
INCHIAUX=JMBHTDWNBUZRFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223552
SCANS=12069
44.062557	57.546135
55.028282	39.096504
58.073044	69.915314
70.070526	65.44236
77.044296	37.559608
79.059181	330.695953
84.085419	126.958618
103.057297	199.359039
104.063721	91.763725
105.072006	694.87262
107.049019	67.297882
108.057594	54.804825
109.066566	59.731045
118.042	157.159409
119.050354	75.089111
120.056229	105.551643
121.066055	250.830124
130.06485	36.048038
132.08107	39.933765
133.065201	493.352509
134.058624	98.381378
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142.066193	61.828674
146.059341	84.846542
146.065033	93.713219
146.071793	50.065475
148.052979	196.862579
149.05777	92.349747
150.067764	1888.305542
150.076843	26.762167
151.068481	73.505028
158.069199	60.233086
160.07608	1531.324341
160.088486	83.448265
161.055603	28.344646
161.08342	6229.291504
161.098557	193.576843
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162.056824	88.834579
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163.075867	96.030716
164.083755	510.444031
165.090958	3602.204346
165.101379	152.915741
172.09024	52.962624
174.092529	38.574154
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176.070709	329.426514
177.078323	631.9729
177.091446	304.999939
179.071838	196.044479
188.06723	81.277313
189.079788	68.136452
190.048691	76.681671
190.080307	70.303268
190.085831	791.330933
191.071716	240.391479
192.075897	66.001717
192.10173	2639.503418
192.117096	38.184868
193.0858	113.650253
196.135651	69.119408
197.136978	58.68824
204.063812	105.030075
204.103683	83.529716
205.073944	861.585205
220.085587	64.375908
220.096802	15644.140625
220.111221	95.78112
220.1185	12.772702
220.1315	35.442822
232.097626	160.270889
233.103088	144.159088
246.103439	25.615606
246.11113	649.703857
248.068283	15.390655
248.093185	29.369585
248.128723	56981.324219
248.147781	537.300537
248.287048	10.409428
248.358688	27.740633
248.587082	60.919201
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291.167999	53.107273
443.232666	60.265724
443.253357	915.322205
443.260681	12.937492
444.254974	13.799494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223553
PEPMASS=320.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1cccc3c1n2CCC3
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INCHIAUX=NCNFDKWULDWJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223553
SCANS=12070
81.037987	74.789818
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238.122589	7695.125
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302.16684	31.647657
320.175903	7418.847656
320.189606	23.981722
320.202698	91.387764
1004.153748	43.372478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223554
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223554
SCANS=12071
44.064289	41.078705
70.071365	39.683281
80.052803	107.756973
99.02137	120.706123
113.070412	64.229912
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165.102264	121.209747
244.145203	629.183655
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247.271866	11.440101
247.517014	10.379765
270.094849	137.795395
289.16687	1102.993164
558.251221	185.779922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223555
PEPMASS=458.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diperdipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3
INCHIAUX=LBSRZVRITCRLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223555
SCANS=12072
37.023678	75.980804
39.038223	121.317711
41.052807	339.503662
42.048149	102.502853
44.062782	358.230225
44.066685	51.653664
55.063816	664.893311
56.058899	807.000732
58.073753	518.591675
67.024742	1534.019287
69.004257	56.299286
69.07634	1619.72644
69.082085	55.447395
80.053566	40.702576
84.047722	46.619751
84.084984	1350.669189
110.098351	252.340042
111.046471	193.430878
112.097649	76.913895
112.113495	25379.556641
112.125053	78.459396
112.129051	54.850094
112.1381	60.406174
112.190727	16.64838
114.044952	47.119293
130.123672	5550.530273
130.755859	11.957648
132.067688	41.196087
135.105652	106.700867
138.054672	25.615564
140.064117	57.453873
141.069611	45.90464
150.018982	185.261719
150.054337	77.247704
151.059875	58.96114
168.081055	359.64209
169.064346	40.063229
171.101562	87.563026
176.033554	131.992462
179.093933	136.807526
182.095505	201.490906
183.106018	370.442566
184.07489	88.077736
196.074509	128.253128
198.090332	37.487263
199.100815	74.279541
209.082458	98.46817
210.092117	544.491333
212.070816	93.965118
217.072556	57.640682
223.087799	58.002037
225.079163	77.490387
226.087402	199.589691
236.070343	76.238327
238.074203	81.915855
253.073349	423.273773
254.075119	38.614002
255.074783	329.964478
255.083557	43.896286
255.089127	878.935852
257.093628	123.408928
270.078827	48.141769
271.082397	40.101276
271.121185	39.349663
281.104706	259.152374
283.067993	1029.656372
283.117615	418.918396
283.13858	20.584398
301.08197	3640.123047
301.101471	50.212654
302.076294	109.686951
311.102173	63.404049
312.109314	412.36441
329.097656	121.730835
329.113037	29957.585938
329.136108	135.82428
329.143555	16.846094
329.991852	14.832412
330.299011	64.147766
330.42038	42.881203
330.435028	15.630124
331.107758	80.002998
345.107483	723.059509
373.139557	5038.637207
375.155548	85.925705
458.231049	145.456909
459.231873	126.352715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223556
PEPMASS=598.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8028409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1c(-c2ccccc2)cccc1S(=O)(=O)NC(CCCc1ncc(N)cc1)C(=O)N1CCC(=C(F)F)CC1
INCHI=InChI=1S/C30H33F2N5O4S/c1-20(38)35-28-25(21-7-3-2-4-8-21)10-6-12-27(28)42(40,41)36-26(11-5-9-24-14-13-23(33)19-34-24)30(39)37-17-15-22(16-18-37)29(31)32/h2-4,6-8,10,12-14,19,26,36H,5,9,11,15-18,33H2,1H3,(H,35,38)
INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223556
SCANS=12073
43.031715	689.156189
43.037365	16.200644
56.05867	68.587334
80.055275	23.637297
97.04612	45.033897
107.061325	269.048126
108.070007	983.151184
108.076874	56.454853
118.04847	34.87059
120.069626	96.752556
121.077126	3818.873535
121.091064	70.421921
122.073875	66.100441
132.062531	38.924782
133.077423	258.140381
134.085464	77.194252
141.070236	200.32988
145.07634	57.504868
147.079636	29.140392
147.09227	605.831604
149.070526	61.785526
157.076889	10.147823
159.090988	149.380463
161.107941	75.418205
162.103058	1251.714478
163.085571	124.865135
163.113785	49.291695
164.118393	3720.275635
165.047791	56.297131
165.101288	24.833021
165.116394	47.901257
165.129578	33.469265
167.069641	15.421125
167.07373	119.127792
168.081375	2712.418945
169.065536	189.651596
169.090042	20.720123
174.102829	138.130264
175.083282	59.830044
175.08754	237.942261
176.116989	573.809448
178.13266	72.681168
182.075974	19.365402
184.075775	578.688538
188.117447	15.624923
190.097427	266.926971
191.108734	35.704731
192.113205	106.803139
193.083603	22.277637
193.096695	53.851135
197.08844	48.431316
199.103683	21.775776
210.092499	270.01059
216.051483	64.204781
216.110764	33.660324
226.064911	379.335114
232.041031	110.351204
232.04866	50.923862
233.033676	13.06637
270.144287	43.868767
274.034576	20.297846
274.053375	5805.512695
274.067902	21.875912
274.074524	11.362744
275.048828	65.866211
276.040833	37.691975
276.050537	268.691956
278.144104	27.969694
290.149689	35.423466
305.155212	87.320312
305.161011	24.860981
307.163452	32.024261
307.17337	2535.949219
307.187775	10.456597
308.156647	456.376129
308.171326	45.389812
323.159515	30.105814
323.167603	695.726257
323.176971	78.007172
325.183868	2401.665527
326.179382	152.156128
326.184387	34.51759
349.187134	122.030678
359.134491	135.720673
378.122559	36.922966
395.153473	1912.879761
395.177826	31.69171
397.166016	14.574395
423.150177	264.503296
437.164886	1395.41626
438.162231	14.380707
438.457703	24.598537
439.161316	55.761261
465.159607	39.788548
556.197083	20.835798
556.220276	2714.714355
556.250366	41.263176
557.201538	13.332999
558.217834	46.68515
558.377075	13.077393
598.230408	1644.120117
599.241699	10.363214
600.244568	37.68372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223557
PEPMASS=435.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5324 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
INCHI=InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31)
INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223557
SCANS=12074
41.05331	110.108986
57.078617	383.442139
74.101601	246.183075
74.107307	50.499233
79.059181	167.821243
91.057159	468.278168
93.059731	261.217743
93.072624	63.439495
103.056541	115.875206
104.051834	157.360031
105.071983	85.681587
106.066856	100.687347
107.051598	174.677475
107.073364	54.244572
108.082741	767.838806
117.070663	178.561874
118.065979	326.71286
119.086143	169.39949
120.044319	42.071224
120.082054	166.640137
121.052238	96.558052
122.061028	457.433533
123.068756	3367.612061
129.06958	25.07262
130.065262	425.824371
134.05571	38.127583
134.060181	462.442413
136.076355	3041.632568
136.089523	35.823685
136.112534	72.844147
144.067017	28.752605
144.080353	32.016762
145.08847	77.250595
146.097672	76.024773
147.0793	144.148697
149.084	919.508667
150.054626	82.275192
157.07634	6982.031738
157.092392	95.937172
158.096588	110.686928
162.055069	158.866425
164.10759	3092.994629
164.814178	18.967457
171.090866	1636.289795
172.09967	10279.520508
172.109039	107.296684
172.119217	35.173397
173.116104	79.157143
185.107498	9430.603516
185.122208	135.008011
190.08284	171.37558
199.123367	1020.049377
213.138229	2924.085449
214.146683	3056.025879
263.173645	122.932243
336.188171	90.592155
336.207764	20634.392578
336.228149	92.268272
337.450989	35.546101
337.571869	24.660233
337.767944	15.166241
338.205444	124.666817
338.536194	25.862358
339.035126	25.065546
362.117828	10.400729
362.186646	10545.892578
362.207825	157.39624
363.938477	13.735462
364.196869	45.154121
435.2771	981.757568
436.27298	70.744499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223558
PEPMASS=379.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cebranopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223558
SCANS=12075
46.077568	2213.430908
77.043221	134.744186
91.057228	1495.418335
109.046249	343.268616
115.055542	717.405334
117.071785	436.244263
124.056023	74.00914
128.061951	232.385178
143.084457	121.28759
147.060089	106.343399
148.056442	636.286377
150.073181	135.963806
153.070251	358.826599
155.085724	3735.756592
157.10199	339.116302
162.070129	1094.518066
165.069977	36.615383
167.085999	402.245422
174.068985	95.609627
180.083145	62.23098
181.102295	163.165482
186.073074	100.830093
192.082336	285.316406
198.069504	617.414673
210.070541	100.143303
212.087753	866.757812
225.094986	401.533813
238.104431	197.120331
243.103821	123.210167
287.111725	536.390259
288.124908	94.797676
289.125916	408.331024
301.129608	57.981407
316.147888	2098.085205
316.154053	155.050003
334.159882	1601.543335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223559
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2
INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223559
SCANS=12076
41.053135	18.455441
44.062862	705.20752
44.067642	38.275955
55.063641	53.05032
65.046463	80.349495
67.060806	519.303101
68.055397	77.70195
69.076118	13.455981
70.070953	70.506447
77.0439	48.295254
79.058876	153.854416
81.073189	17.388224
82.069557	56.194683
89.041809	27.179626
91.057404	6380.249512
91.06765	104.031799
92.064392	29.34289
93.072372	123.460976
95.088051	35.438938
97.066696	23.495424
103.057823	52.493458
105.071899	81.51461
106.067078	24.798677
108.081802	29.114113
115.055222	95.673103
115.060951	35.007832
117.071289	210.817444
119.087784	26.565811
122.097931	24.079134
127.055984	17.701759
128.063034	176.323273
129.070404	700.875549
129.076324	28.896164
141.069153	326.155731
141.075211	18.19355
143.085663	106.0467
152.062424	29.88859
154.074615	29.737024
154.0784	144.804688
157.10141	54.055096
167.077591	16.042236
167.085312	27.185764
169.101624	959.315613
171.116714	320.698303
200.143112	1162.487549
200.151459	16.764372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223560
PEPMASS=337.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NAPROXEN ETEMESIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C(=O)OCCS(C)(=O)=O)cc2
INCHI=InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3
INCHIAUX=JGBUBSOKFSVXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223560
SCANS=12077
43.034065	54.945503
121.101967	68.035728
123.079689	57.114441
337.102814	53.144413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223561
PEPMASS=389.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223561
SCANS=12078
39.038746	603.565247
41.053307	1623.202393
44.062965	1274.215698
44.068935	90.732422
53.048668	340.402161
55.063805	2708.176025
56.058689	2983.936279
58.073643	1267.340698
67.060608	274.524719
69.076363	4576.166016
69.083282	111.363197
70.070679	565.512329
82.06958	475.431824
83.089088	206.08075
84.084831	11337.233398
86.099968	595.321411
97.09211	96.946167
98.098755	129.967056
110.097801	587.585693
112.099846	19.684612
112.113647	35790.136719
112.126282	351.718903
112.598839	61.304939
236.095062	82.759338
262.107056	68.908798
276.113159	168.621933
278.097656	78.935715
304.119385	2472.856201
330.163788	64.091202
333.144165	60.14946
387.191162	456.544373
389.208435	9598.512695
389.232147	121.807152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223562
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3
INCHIAUX=GFNANZIMVAIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223562
SCANS=12079
41.054165	69.421509
43.031715	161.595856
45.046227	41.187244
53.048946	55.619621
55.027382	379.183594
55.063641	90.426613
57.04187	56.110336
67.062363	102.561241
69.040298	196.997177
69.075272	53.425587
77.044205	358.222656
79.058472	228.17366
81.074066	223.06636
83.016991	42.496822
85.05085	64.282318
87.047897	109.457672
91.05751	419.768555
93.072174	233.542877
95.051422	383.498444
95.088028	145.717148
97.032158	81.000763
97.068016	101.004082
101.025162	63.767815
103.054466	29.364874
105.071938	425.350006
107.051613	33.978085
107.08828	60.86874
109.030533	32.8964
109.065979	168.645569
115.055565	52.119034
117.072372	132.300797
119.051796	36.578194
119.088058	218.380875
121.066704	1246.391724
123.046509	39.77467
123.061806	40.440804
123.082947	63.081104
125.060555	33.109627
128.063629	119.291473
131.086365	272.0289
133.066238	113.741722
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137.060272	219.49588
139.055283	41.628227
141.071335	104.46563
143.085052	272.620605
145.065582	282.310333
147.080078	1055.945557
147.087341	115.891182
153.053787	43.574512
155.085571	120.846527
157.064285	122.841431
157.099136	85.207207
157.110214	60.636421
159.0802	551.622314
161.095291	105.534477
165.070007	212.850723
169.063477	121.759224
169.099564	51.434708
171.080032	498.923035
171.116776	73.191048
173.095154	200.345322
177.056274	54.474426
178.078766	73.682281
179.070312	33.217678
183.08078	29.744038
185.097015	263.902496
187.074722	93.160858
187.112305	103.130562
192.094666	150.478378
195.081314	112.329079
195.114838	39.804775
197.097534	210.034836
199.113297	194.240738
199.128571	16.782484
201.090836	43.442112
204.092773	64.403
207.115555	175.3293
208.09021	35.305183
209.090775	72.503593
209.09996	65.091148
210.101746	131.412247
210.133026	58.922073
213.092728	43.911987
213.123749	60.029625
213.12944	361.663147
219.114685	75.705246
221.09668	86.389328
222.134048	42.579643
223.110794	353.406921
225.128067	681.430359
227.108551	97.599052
233.136108	45.290562
234.105484	61.022919
237.128616	480.400024
239.006561	28.418036
239.143204	223.156342
241.120178	130.756622
241.158127	77.321632
246.104858	55.894192
247.11322	111.392166
248.120529	155.248825
251.143265	41.433743
253.125748	53.852196
255.132599	39.129715
259.110291	57.729736
260.11911	102.840645
262.133575	150.385391
263.143646	303.121857
275.141388	127.192627
277.123962	82.634163
279.13739	95.632774
280.145844	131.107544
291.140137	79.160637
293.153656	176.858841
295.140778	42.185127
297.152344	76.297813
303.138062	48.2696
309.14798	36.029518
311.165253	64.952721
321.146698	219.997375
339.156769	103.458984
357.167572	280.593933
357.180847	58.319218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223563
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=betamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223563
SCANS=12080
41.05323	100.923927
43.032066	153.12178
55.027534	74.255409
55.063789	243.593033
67.060722	16.668039
69.040863	142.592453
69.075233	63.520317
77.040718	128.586884
79.058838	258.939697
81.073807	39.043411
83.089981	71.572258
91.058052	566.368591
93.072159	365.250458
95.051849	17.275314
95.088448	481.948669
97.068695	142.229019
105.072289	271.313934
107.087631	436.602539
108.053261	61.585327
109.066902	99.306808
109.102188	162.943512
115.054535	99.469299
117.072449	137.240082
119.061607	33.523312
119.087112	680.351807
121.066414	1391.245483
121.101639	224.529892
123.080734	147.397675
125.059937	125.907753
128.063705	72.362289
129.070511	124.962288
131.048752	42.114765
131.086044	238.472504
132.057404	74.677849
133.102432	95.34407
135.081284	585.115601
137.09523	84.870842
141.069748	61.509007
143.085236	341.21582
144.057266	137.450089
145.100601	72.352234
147.080612	1215.293091
147.092789	12.454779
149.095459	24.629484
153.090576	191.380554
157.101898	76.001205
158.072067	135.118774
159.080505	404.92337
161.097122	505.955872
163.077789	25.394663
165.072556	62.140312
167.106613	39.77272
171.081894	549.151245
171.115768	69.766075
173.097092	481.916565
177.095551	72.009216
178.077881	76.668816
181.101746	78.95282
183.081558	77.982468
185.096573	247.418091
187.076141	156.738342
187.109314	94.963097
189.088882	40.061867
192.093246	53.941196
195.081619	146.710968
199.11116	179.695755
205.102859	55.64777
209.097824	245.608551
211.112732	202.290649
213.125534	123.31208
215.107407	174.203094
219.11647	30.015091
221.096832	50.410892
222.104065	220.538498
223.117676	135.075912
227.143509	122.007866
235.11235	134.516205
235.149429	55.224194
237.12645	202.48024
239.106125	17.462643
239.144073	139.05983
241.124924	19.95616
248.116364	49.585121
249.124847	92.840614
251.144547	139.464951
253.124268	36.657475
253.158524	88.426331
255.139664	88.733139
261.127869	88.677856
261.164307	59.806614
263.144196	264.456116
265.157379	97.308716
267.140533	23.890347
273.159576	71.299355
274.13443	22.815104
276.15448	88.569565
277.159943	288.938171
278.156708	83.244545
279.172546	661.220398
291.172852	218.214172
295.167664	116.431068
301.159363	116.530594
307.170776	123.147469
309.187561	52.417007
311.163147	26.249474
319.170959	92.096901
337.181244	130.348068
355.19104	70.095001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223564
PEPMASS=572.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-UR3U6PEG4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(S(N)(=O)=O)cc(CCN2CCC(c3nc(COCC(F)(F)F)c(-c4ccc(F)cc4)o3)CC2)cc1
INCHI=InChI=1S/C26H29F4N3O5S/c1-36-22-7-2-17(14-23(22)39(31,34)35)8-11-33-12-9-19(10-13-33)25-32-21(15-37-16-26(28,29)30)24(38-25)18-3-5-20(27)6-4-18/h2-7,14,19H,8-13,15-16H2,1H3,(H2,31,34,35)
INCHIAUX=AYXYFVWLDFTBIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223564
SCANS=12081
96.085587	202.0
96.925056	95.0
118.070236	92.0
119.051804	107.0
134.075699	109.0
136.083557	74.0
149.059021	125.0
150.940231	13.0
167.033112	50.0
182.082001	90.0
211.099472	54.0
230.098358	263.0
296.120087	76.0
296.80426	55.0
298.11261	83.0
305.0979	51.0
371.139526	84.0
428.318726	39.0
444.142456	56.0
453.645996	12.0
454.164642	74.0
472.170807	259.0
572.191101	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223565
PEPMASS=377.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160831 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)CC(CC#Cc2ccc(Cl)cc2)C(=O)O)cc1
INCHI=InChI=1S/C19H17ClO4S/c1-14-5-11-18(12-6-14)25(23,24)13-16(19(21)22)4-2-3-15-7-9-17(20)10-8-15/h5-12,16H,4,13H2,1H3,(H,21,22)
INCHIAUX=LPQYHWIMVZQIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223565
SCANS=12082
43.031624	373.374603
129.071075	270.673096
138.995148	2343.294678
139.021378	421.762268
140.993546	495.919495
158.072723	139.271713
193.040817	1090.420532
221.034973	474.515717
377.229919	57.585564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223566
PEPMASS=601.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223566
SCANS=12083
123.080772	95.17627
196.00618	199.227692
224.036697	583.585876
224.052963	44.709911
264.031494	76.934708
289.141357	32.118824
342.030212	68.326538
380.025574	65.050735
433.105804	183.921768
455.08548	129.360947
601.058533	1795.944702
603.054871	1285.363647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223567
PEPMASS=579.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223567
SCANS=12084
67.024269	234.601807
132.04512	137.688202
168.996658	210.32338
196.007385	976.627686
208.990692	84.619179
224.03804	1027.766602
237.004105	77.20639
244.052872	108.079224
278.016663	397.989807
280.012421	342.099304
302.061127	421.283081
302.086487	61.486912
305.055542	86.280518
306.008698	840.895752
306.028595	72.454948
308.006897	456.253052
336.018463	323.883728
338.013062	242.655548
338.034485	4322.150879
340.032074	2826.021973
547.053894	104.598099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223568
PEPMASS=457.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osutidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1
INCHI=InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)
INCHIAUX=GZPOYVTZKHVRHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223568
SCANS=12085
44.049648	186.136856
81.033508	486.939331
85.039932	143.340973
88.022285	92.324646
91.0532	288.839417
95.048874	2326.779785
110.059792	100.46579
118.066467	129.586319
119.049614	237.734055
125.005608	2961.820801
125.015625	170.786148
125.020897	40.046658
127.022476	36.549381
136.075638	1578.85376
144.045929	144.685074
162.054993	414.244171
170.060837	475.718872
257.06131	383.926483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223569
PEPMASS=285.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nolatrexed dihydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Sc2ccncc2)c2c(cc1)[nH]c(N)nc2=O
INCHI=InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)
INCHIAUX=XHWRWCSCBDLOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223569
SCANS=12086
44.98019	222.605316
52.030876	146.621567
52.037239	128.924026
65.038063	144.845581
67.041779	438.926483
77.039391	921.806458
78.033676	539.717712
79.041374	2577.654053
80.049606	6007.990234
95.060013	378.022247
96.044128	387.225433
103.029266	162.210632
104.04924	1247.305176
104.067192	48.093266
105.033966	155.108093
105.045349	94.688698
111.013916	2107.177246
112.021591	330.342804
121.010071	170.595428
127.054176	265.340332
129.04483	432.232239
132.043869	1088.40979
133.168808	26.308832
134.006348	103.769608
136.02243	416.533478
148.022491	75.69117
149.029755	100.764671
150.053757	76.610252
154.065765	1090.614746
155.05928	79.237801
157.039917	217.289062
164.014893	137.159363
167.071472	211.813461
169.075851	100.688698
171.027817	600.540344
175.073196	427.320282
180.066406	164.066086
181.07724	196.485489
183.012527	85.769608
186.037003	510.367981
189.012634	277.555786
190.04335	281.166016
196.02301	147.595428
198.019821	98.769608
198.03804	772.614563
206.038605	328.741302
207.048538	37.088326
207.081467	195.835709
213.049072	456.85733
223.032135	381.349243
226.03009	351.983398
236.082077	715.500244
240.057953	1148.881104
241.042816	2000.855591
250.044495	116.36998
251.091492	152.654724
253.030502	83.715874
267.07074	1149.635498
268.054108	19105.300781
285.067291	154.436081
285.080597	16347.850586
285.09671	175.938843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223570
PEPMASS=389.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-401 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(-c2n[nH]c3c2cc(-c2ncn[nH]2)cc3)cc(OCCN2CCCCC2)c1
INCHI=InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
INCHIAUX=XDJCLCLBSGGNKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223570
SCANS=12087
29.40715	29.949074
39.019161	50.7374
39.022587	548.933044
39.0275	65.430084
41.038605	786.227539
44.049492	1632.379272
55.054203	2713.689453
55.061695	23.586231
56.049538	2708.874756
58.06501	1726.644165
67.053337	218.378662
69.069733	3857.214111
70.06459	608.644531
82.064018	128.494675
83.073845	144.868027
83.085228	102.540642
84.080658	8407.438477
86.098053	136.761459
95.084129	68.023605
97.08931	163.873474
102.035728	55.901367
110.096741	533.73468
112.04924	55.838089
112.086052	126.641342
112.11203	32989.351562
112.124405	282.361877
112.199631	28.065151
112.54808	11.885805
112.731911	32.901825
112.914482	18.154617
112.955246	18.226936
113.069733	24.699602
113.267105	14.912722
117.057365	70.704712
128.106323	74.269241
235.085876	188.263092
276.108032	59.963398
276.112762	62.552792
278.128876	71.579147
279.109375	78.526512
289.095062	78.668129
304.120728	2035.670288
331.160797	96.244003
361.203766	197.377243
387.195892	291.320709
389.208618	10196.419922
389.254028	39.819298
390.593811	15.679446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223571
PEPMASS=443.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95092-22-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1
INCHI=InChI=1S/C25H34N2O5/c1-26(13-9-18-7-8-21(29-2)22(15-18)30-3)11-6-12-27-14-10-19-16-23(31-4)24(32-5)17-20(19)25(27)28/h7-8,15-17H,6,9-14H2,1-5H3
INCHIAUX=JMBHTDWNBUZRFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223571
SCANS=12088
63.992031	11.0
163.009491	23.0
179.067642	21.0
220.095184	375.76181
248.128876	1111.0
248.90657	31.0
249.819275	26.0
575.416199	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223572
PEPMASS=558.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-771688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
INCHI=InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)
INCHIAUX=FFXFCSQUTLDLAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223572
SCANS=12089
44.049789	10.657105
69.991966	33.786285
70.065056	347.887451
80.049683	251.153717
82.065956	51.11285
86.059944	80.571251
94.064774	62.971832
96.079727	96.26075
99.018982	240.150009
106.064308	71.15213
113.070862	680.018127
117.057503	550.278809
118.076057	54.552383
120.081139	206.53952
127.050186	370.706146
130.066452	98.004097
131.07283	302.624878
132.08432	162.724564
134.09584	139.381454
139.086182	257.687622
144.08049	162.14566
144.086868	29.115175
145.085709	18.999805
146.096558	15584.386719
146.1091	149.967163
146.195648	11.14356
147.090332	21.344284
147.104156	15.278586
147.110733	49.203072
147.340485	15.21612
160.07663	43.810383
160.100937	76.908806
163.08786	121.299591
163.122559	112.295433
165.102631	304.092621
175.124451	102.748978
178.047668	45.738712
201.139084	248.054169
210.073624	93.149757
211.079254	48.092915
244.144547	2581.491455
245.905609	37.265553
245.955154	37.014469
245.983002	12.305245
246.084854	18.836983
246.133698	112.923317
246.143997	52.455078
246.160156	45465.550781
246.173172	24.845383
246.179855	331.755737
246.321442	10.384586
246.625092	17.722189
247.026001	14.925123
247.081253	33.257915
247.142975	41.178329
247.17244	92.07592
247.32077	15.4226
247.37207	15.652709
247.43782	13.724836
247.461594	18.650946
247.661758	17.469179
247.68895	23.085848
247.80452	12.483854
247.847748	10.355124
248.151382	45.223103
248.516006	16.170122
248.888657	10.833137
270.08197	19.111267
270.092682	349.784973
287.148895	59.586441
289.165863	1605.688232
289.185364	46.235809
290.160339	51.757347
558.229797	20.490322
558.253174	277.92395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223573
PEPMASS=458.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diperdipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3
INCHIAUX=LBSRZVRITCRLIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223573
SCANS=12090
39.024601	133.381638
41.039013	196.747971
44.049774	452.14679
55.05434	1015.510559
56.049515	1275.190674
58.065125	594.811157
67.017906	1695.957886
69.070099	1638.015625
70.066177	153.636169
82.064781	169.723679
83.085663	239.956696
84.0811	1233.486938
86.097603	85.334938
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110.097176	283.834259
111.044037	244.645538
112.080986	29.88192
112.112152	28822.103516
112.126617	372.504089
112.465637	16.672943
113.10743	55.014969
130.122437	7978.444824
130.139221	59.60355
133.052078	48.440662
143.072296	56.471283
150.016098	91.511154
150.05658	100.393311
151.060928	41.091618
154.047119	65.060875
168.080215	684.078552
171.10585	173.668076
176.034378	46.035633
179.091324	49.98357
182.096924	119.113792
183.103897	585.66626
196.07222	43.699097
198.093018	82.849396
200.034637	76.228149
209.081924	274.231018
211.100281	296.341675
212.069992	94.582283
226.085846	262.044098
239.08136	151.028107
253.072495	63.308437
254.070038	70.363785
254.081284	404.50882
255.077881	286.014191
255.089096	753.253723
255.1138	41.01363
281.102448	167.646667
282.118408	40.194862
283.071289	994.757019
283.120575	799.971741
284.068054	65.153519
297.086639	70.962112
301.081879	3549.547852
301.11557	63.089321
302.088287	301.632568
311.103821	53.205753
312.110687	642.956177
327.099426	122.388474
329.100586	178.224564
329.113159	31503.650391
329.135468	90.947708
330.063904	35.067352
330.094635	59.605991
330.273315	25.096182
330.485443	14.865711
331.1073	57.860107
331.236786	14.665801
345.109802	836.44043
373.139343	4949.395508
374.147705	125.319756
458.229553	178.415543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223574
PEPMASS=379.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cebranopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
INCHIAUX=CSMVOZKEWSOFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223574
SCANS=12091
46.065418	1486.371582
77.038727	318.682129
79.054428	98.090782
91.054008	1511.833374
105.069115	63.521038
115.054489	347.228882
117.070671	198.878876
128.063354	212.737
131.081985	50.192009
131.087875	65.444656
136.05513	87.855568
142.076462	29.781195
143.085297	160.328857
147.061356	71.050697
148.055847	425.216766
150.071869	272.850983
152.062485	65.246674
153.069382	173.527542
155.086258	2341.801025
155.101181	33.766785
160.055542	45.988529
161.063126	71.999123
162.071075	1091.283691
166.07901	235.141068
174.070175	147.785095
176.087128	88.555168
178.065338	198.373932
179.084839	10.699568
180.08075	146.842178
181.099396	104.066154
192.081589	309.692535
198.072525	437.526703
210.07373	36.534256
212.087143	384.249542
224.085419	123.18734
225.091019	136.482086
225.099045	155.481277
238.102982	249.133041
243.102676	42.074516
274.102631	61.018993
287.111542	247.995956
288.119751	586.77124
289.129517	58.671181
301.12616	82.782677
316.13974	135.779327
316.149933	1760.004395
334.159332	1414.199951
335.172211	45.027309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223575
PEPMASS=325.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphenbutazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
INCHI=InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
INCHIAUX=HFHZKZSRXITVMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223575
SCANS=12092
77.039536	343.568207
92.051559	139.933487
94.064697	114.379929
97.062958	93.036079
108.044518	313.553558
122.060669	80.124016
148.039505	239.341599
156.080063	48.759865
160.113739	144.590759
204.100418	252.932358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223576
PEPMASS=330.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=150013-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=C(c2ccccc2)CCN(CC2CCC=C(c3ccccc3)C2)C1
INCHI=InChI=1S/C24H27N/c1-3-9-21(10-4-1)23-14-16-25(17-15-23)19-20-8-7-13-24(18-20)22-11-5-2-6-12-22/h1-6,9-14,20H,7-8,15-19H2
INCHIAUX=XBGWTWPYCTZIIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223576
SCANS=12093
41.039505	71.60627
44.04995	708.256775
55.054321	74.371864
65.038818	179.231262
67.05423	804.915771
68.049194	77.343399
69.070984	63.620636
77.0382	61.843445
79.054482	65.311928
80.049072	77.626511
81.069534	50.583351
82.064529	34.754623
91.037811	15.117779
91.054054	9184.099609
91.063408	103.185539
91.124664	12.431134
92.063301	12.977715
93.069389	231.042892
95.086395	29.247557
103.054131	100.248909
105.069725	278.68454
105.076126	19.050371
109.100327	28.892506
115.053383	116.536301
115.061958	52.422379
117.069199	373.148468
121.09993	31.280228
122.097107	15.495314
128.061981	136.928406
129.069366	979.174255
129.095871	37.386612
130.063309	18.377829
130.07988	36.867439
131.085022	27.227983
141.069885	580.122681
143.084839	122.24128
152.060883	21.826893
153.071259	20.582874
154.079514	185.782837
157.101166	77.268959
157.109818	21.28759
169.101227	1260.699951
171.11702	607.564941
183.117203	28.817577
200.14328	1659.353271
200.1642	15.579463
201.151093	22.203461
330.222748	30.676252
331.223328	10.799972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223577
PEPMASS=598.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(4R,5S,6S,7R,9R,16R)-16-ethyl-4-hydroxy-15-(hydroxymethyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-D-erythro-hexopyranoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO
INCHI=InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3
INCHIAUX=WGUJDBLMJBJUQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223577
SCANS=12094
37.007492	270.205231
39.023445	763.731995
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45.033875	392.552185
46.064896	1011.567566
55.053352	114.091629
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58.065052	10616.054688
58.071308	173.591476
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69.033287	1810.465332
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86.06002	2740.987061
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88.066025	173.643799
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88.710281	18.636454
88.76358	48.257614
88.858292	22.962486
93.069893	762.943237
98.059975	951.481018
98.096397	19480.515625
98.104851	311.963745
100.075539	8491.548828
101.834328	44.786877
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107.08593	364.671906
109.065659	559.650818
111.042831	521.82251
112.075768	1733.983887
113.05954	192.657089
114.091522	11681.74707
115.106911	286.68866
116.017189	58.044815
116.070717	28198.154297
116.083237	362.7724
121.064667	379.677521
123.079674	428.153748
125.095917	13.823044
126.090752	1971.14563
130.085602	1372.539429
132.10141	14788.756836
132.117157	78.858727
147.081329	189.271912
149.096161	261.78949
156.101868	6961.860352
157.101318	238.88681
161.096222	474.917084
163.077545	74.726242
174.112381	29524.669922
174.127563	539.475769
215.175903	74.060349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223578
PEPMASS=395.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3
INCHIAUX=GFNANZIMVAIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223578
SCANS=12095
43.017612	172.782715
55.017715	273.469818
55.053944	69.798416
69.0345	155.737625
77.039856	186.315231
81.033966	97.137337
81.06852	159.10762
91.054871	184.899948
93.067734	251.661652
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95.08622	205.701035
101.025253	62.066574
105.069283	270.045715
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109.064377	102.810204
117.069038	131.075684
119.04808	60.206596
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293.154724	140.771652
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223579
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355.189911	119.888702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223580
PEPMASS=620.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223580
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147.092819	31.615723
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620.237061	30.429083
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223581
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8028409 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CZDGBCPZABMRBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223581
SCANS=12098
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=AYXYFVWLDFTBIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223582
SCANS=12099
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223583
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186.10257	58.675724
186.127396	34.052757
186.134979	55.001591
187.153015	20.682642
190.086578	175.393082
198.11676	28.509285
199.122711	1202.179443
199.133118	41.652153
200.127731	34.115059
213.138611	4088.146484
213.159149	42.578926
214.135345	129.006851
214.153641	93.098244
263.174591	180.720322
335.626678	23.685963
336.137482	14.902119
336.170715	49.76619
336.18512	50.654331
336.207458	23766.736328
336.22995	196.761276
336.243774	21.716433
336.261749	12.392673
336.504852	13.310014
337.02301	17.282461
337.129181	12.629247
337.193726	47.697308
337.61499	20.063787
337.900726	15.514297
337.981598	17.834511
338.072815	10.943286
338.466858	11.028214
362.055145	62.707859
362.186615	12094.21582
362.206177	38.62495
362.211304	69.228714
363.526978	12.92213
435.273651	759.807617
435.277832	328.753693
436.327698	37.970104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223584
PEPMASS=457.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5324 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CC
INCHI=InChI=1S/C26H34N4O2/c1-4-6-16-27-26(31)29-24-20(3)12-10-15-23(24)32-18-11-17-30-19-28-25(22(30)5-2)21-13-8-7-9-14-21/h7-10,12-15,19H,4-6,11,16-18H2,1-3H3,(H2,27,29,31)
INCHIAUX=NQZTZGNLFLQHKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223584
SCANS=12101
384.169037	530.328735
457.243408	43.284473
457.256348	310.100739
458.264923	23.025547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223585
PEPMASS=337.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NAPROXEN ETEMESIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C(=O)OCCS(C)(=O)=O)cc2
INCHI=InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3
INCHIAUX=JGBUBSOKFSVXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223585
SCANS=12102
59.942249	11.0
76.577812	12.0
109.063538	110.0
337.095734	89.0
530.81897	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223586
PEPMASS=579.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223586
SCANS=12103
35.999699	89.0
36.003468	89.0
38.963593	111.0
68.996216	62.0
107.086273	103.0
109.061905	111.0
109.066826	83.0
121.087425	148.0
123.077873	117.0
196.008698	170.0
224.04071	123.0
225.029297	88.0
225.802734	23.0
233.113556	93.0
251.12674	83.0
253.104324	97.0
253.141815	92.0
254.996872	80.0
259.12915	101.0
278.015442	187.0
280.380798	94.0
302.056702	246.0
305.215759	78.0
306.007141	373.0
306.850586	40.0
321.168915	87.0
323.003876	87.0
323.178925	103.0
326.01709	58.0
333.202606	116.0
333.44632	11.0
338.0047	65.0
338.03598	627.955139
339.797333	14.0
340.032623	607.0
341.977966	38.0
358.590881	11.0
363.179688	57.0
376.243347	109.0
391.244568	84.0
401.264618	111.0
404.217957	77.0
437.261841	102.0
488.232147	105.0
500.647278	11.0
514.532043	11.0
549.047607	54.0
562.230957	11.0
577.365601	54.0
579.301636	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223587
PEPMASS=601.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calcium channel-modulator-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2C(=O)c3ccccc3S2(=O)=O)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C26H24Cl2N2O7S/c1-14-20(25(32)36-3)22(17-9-6-10-18(27)23(17)28)21(15(2)29-14)26(33)37-13-7-12-30-24(31)16-8-4-5-11-19(16)38(30,34)35/h4-6,8-11,22,29H,7,12-13H2,1-3H3
INCHIAUX=LNYDIZPHIUSZBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223587
SCANS=12104
139.073944	47.169888
181.085678	41.504238
196.004593	281.116058
196.012222	52.069519
210.075684	48.697819
224.037247	1023.489502
225.034012	67.281013
264.030579	118.46656
340.031403	76.146446
342.025726	103.070709
396.075195	59.760605
433.10434	279.172882
433.118011	102.943573
455.088287	402.485352
601.056885	3060.101562
601.083191	138.588028
601.266479	18.795765
601.295593	32.188923
601.337708	57.455212
603.054382	2340.877441
603.097473	28.099268
603.293945	12.120796
603.32666	14.974148
604.033142	24.100828
605.083069	46.71727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223588
PEPMASS=305.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spaglumic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223588
SCANS=12105
70.027786	337.250183
84.044533	646.591797
88.039322	342.825073
172.019012	474.184631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223589
PEPMASS=424.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL26788664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1
INCHI=InChI=1S/C22H21N3O6/c23-21(24)15-5-4-14-11-16(7-6-13(14)10-15)31-22(29)18-9-8-17(30-18)12-25-19(26)2-1-3-20(27)28/h4-11H,1-3,12H2,(H3,23,24)(H,25,26)(H,27,28)
INCHIAUX=PYPHMWDHLNOTRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223589
SCANS=12106
27.031353	25.221668
43.017838	517.223694
43.029411	960.381104
44.013252	47.473446
45.033836	209.557251
50.014729	95.118149
51.022953	1060.625977
53.038406	864.228516
55.01815	725.923523
68.049408	532.574585
69.033127	1566.475952
78.033745	784.575684
78.884415	56.55455
79.002731	28.183863
79.017723	10944.412109
80.026314	40.55315
81.033142	5285.121582
86.059891	3185.083984
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87.043549	2726.60498
91.055145	42.286713
95.012596	869.731873
95.036331	30.780737
96.0439	3569.100098
97.027931	9285.421875
97.038971	83.506256
98.059448	463.270538
108.020874	628.825745
108.045273	15.525156
112.041649	69.505974
114.054573	1279.900146
115.039307	493.555328
121.028282	135.191528
124.039238	3685.584473
124.050697	119.859062
125.014465	72.412575
125.022964	48403.386719
125.036652	735.950989
125.347664	43.340584
125.924011	38.848465
125.995758	34.039238
126.053879	43.476807
126.468689	22.223104
127.054268	537.255371
139.001266	62.844986
141.057449	800.368164
141.065506	112.052872
143.049042	175.612167
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152.05748	152.403748
152.063934	89.061577
158.083801	3629.518555
165.070221	1684.240723
167.085388	414.681427
168.067276	483.881927
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170.06012	4262.018066
174.055191	76.111656
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192.065323	249.479797
192.080444	1671.989136
195.080734	582.427307
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202.067184	235.49324
203.072006	456.151245
204.080765	3206.118896
206.059494	1498.275024
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213.066559	118.334129
219.067993	37.20702
220.060471	3249.873047
220.075668	2544.014648
220.087799	112.626816
221.107086	935.269531
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237.102188	1476.686401
238.071594	195.297546
239.075897	47.961063
248.070969	36269.558594
248.088898	189.57991
248.737564	19.246204
248.897675	19.557207
249.087677	66.598122
249.752289	11.50706
249.93605	19.370085
250.184204	13.591516
250.272278	24.049326
264.063293	249.052948
265.004364	32.136356
265.097015	22873.664062
265.113617	134.253036
266.082123	82.30983
267.836914	34.379539
276.065002	858.677307
281.093475	931.691956
293.086517	129.834869
293.093353	243.302139
294.099792	1887.909424
310.119019	5245.361328
361.118683	225.189316
389.113129	253.913879
406.141174	468.205994
424.115295	115.997169
424.131653	50.923832
424.150726	29830.777344
424.175995	206.485092
424.463715	28.541445
424.595245	16.335539
424.749908	25.615028
425.175629	58.069679
425.316681	18.711559
425.529297	26.955923
425.575104	40.433632
426.547211	28.012955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223590
PEPMASS=374.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223590
SCANS=12107
39.023766	127.105461
41.038597	183.864594
42.033924	450.762177
43.017891	500.827606
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327.206207	73.52301
329.222198	9547.611328
329.24234	181.865982
374.280426	1732.496948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223591
PEPMASS=435.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)
INCHIAUX=BLLNYXOLLAVTRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223591
SCANS=12108
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333.167725	72.105667
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361.164459	314.282898
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380.887024	33.766968
381.186707	236.332275
381.326111	11.37087
381.627075	28.826502
435.239563	233.43364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223592
PEPMASS=391.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOQUIZIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1
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INCHIAUX=YRTMGQYDLITGNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223592
SCANS=12109
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374.620117	52.163204
391.198914	73286.242188
392.651428	24.225552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223593
PEPMASS=512.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04634817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1
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INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223593
SCANS=12110
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514.316467	73.830421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223594
PEPMASS=296.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L005376 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2
INCHI=InChI=1S/C20H25NO/c1-21(13-12-16-6-3-2-4-7-16)15-18-9-5-8-17-14-19(22)10-11-20(17)18/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3
INCHIAUX=FIRFZYNEZAFKPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223594
SCANS=12111
39.022293	121.0
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897.967285	11.0
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1004.971802	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223595
PEPMASS=290.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofedanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
INCHI=InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
INCHIAUX=WRCHFMBCVFFYEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223595
SCANS=12112
42.034046	2690.985107
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111.000092	141.401733
125.016884	138.35231
138.994324	540.530212
227.063751	20.04759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223596
PEPMASS=553.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
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INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223596
SCANS=12113
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223597
PEPMASS=402.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016223598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223598
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223599
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223599
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefuroxime axetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KEJCWVGMRLCZQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223602
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236.168716	11.78589
266.035522	39.202679
275.010651	156.598099
283.037109	65.959305
314.057281	627.728577
342.052429	936.548218
358.046753	157.683868
359.072327	56.006054
359.0802	54.143551
360.060852	106.246483
386.040741	490.668945
403.06189	13.556716
447.062195	28.078651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223603
PEPMASS=430.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162786 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1
INCHI=InChI=1S/C25H27N5O2/c1-26-24(32)22(29-23(31)18-20-8-4-3-5-9-20)11-6-10-19-12-14-21(15-13-19)30(2)25-27-16-7-17-28-25/h3-10,12-17,22H,11,18H2,1-2H3,(H,26,32)(H,29,31)
INCHIAUX=HBVZOSCPVZEWOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223603
SCANS=12120
65.038857	269.711731
68.049171	4225.120117
79.030289	137.519379
82.065529	240.686478
83.060364	37.580997
87.05481	129.111526
91.054008	7609.712402
96.053123	82.192467
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99.0905	813.367249
106.038864	111.29908
109.077309	158.158417
115.053902	600.772034
117.068871	966.859741
118.06469	186.452103
127.086243	4907.373047
129.069336	370.648651
136.076324	735.627502
141.07135	278.282288
144.080048	158.629608
146.095367	297.434784
157.08519	793.662537
170.097717	215.486847
171.080765	215.85704
180.083466	51.270424
186.102081	3597.549805
198.102341	590.284851
208.087769	190.56366
209.09613	572.957458
220.086731	1731.67627
221.093582	2703.158691
224.117874	5004.668457
224.132416	66.802109
225.127975	1526.529053
225.233444	39.08297
235.95401	45.094303
236.102844	73.393494
236.118073	24816.990234
236.139435	48.000965
237.129288	248.141525
241.146393	61.983307
252.130905	97.118736
253.144577	14674.960938
253.163544	119.566147
254.096222	80.972626
254.12915	81.86338
263.128479	480.076263
264.112732	1380.496216
265.108185	99.353561
265.140076	66.63163
282.124054	882.917053
295.155304	983.847595
312.181335	735.159546
355.190704	849.627319
355.200195	275.827087
356.668457	22.194738
371.184784	1895.357544
399.180725	838.07019
412.212677	123.902382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223604
PEPMASS=447.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1
INCHI=InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
INCHIAUX=HMCCXLBXIJMERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223604
SCANS=12121
36.405083	105.686127
45.033722	61952.5625
45.363449	38.315281
45.457672	27.575003
56.01305	1205.097412
59.012589	2135.228027
69.007599	769.445923
83.023758	21251.412109
91.054108	454.279205
93.056526	614.383423
109.010391	52949.035156
118.052437	8398.029297
121.010994	207.600021
130.053574	604.759094
132.067535	3380.899658
142.040573	144.772232
145.063431	8533.591797
149.016632	7844.071777
158.071808	437.658386
159.042389	11897.258789
159.07962	1301.533447
171.042923	12681.254883
174.996231	266.657684
188.029037	24.645836
190.007095	7241.887695
191.025742	48.07917
191.065857	221.712204
202.00679	5267.248047
203.06926	2537.772705
204.07695	8702.709961
214.048981	5563.332031
225.048416	3310.391846
227.063889	29801.570312
229.035904	7458.513672
234.087189	176.63385
236.102631	239.293076
238.032776	277.318115
239.063721	4728.163086
241.042252	110.843063
242.04393	936.836243
244.053772	106.662514
245.013031	1016.99176
254.074738	2852.840088
255.059204	3724.762451
265.041779	932.656067
267.046143	23477.451172
268.907257	40.268059
269.074188	1385.138672
280.054657	123992.375
280.935181	48.07917
281.496124	11.952778
284.972015	24.645836
293.049622	2059.79126
294.03363	5461.989746
295.062714	1034.168213
297.069946	7218.024414
299.700012	49.055561
300.081421	2940.930176
306.058685	1259.662354
308.05011	5299.739258
311.059998	5557.255371
312.080139	50410.289062
313.067291	145.401382
313.595581	69.860161
321.078766	2846.340332
323.059631	62030.054688
323.222809	46.709034
339.090424	5155.654785
351.054626	14906.685547
355.086212	3568.371826
383.081421	53218.207031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223605
PEPMASS=305.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spaglumic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223605
SCANS=12122
70.023804	287.766754
74.01915	254.290222
84.041626	1084.375732
88.036964	549.267761
130.047714	212.085464
148.06076	188.058319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223606
PEPMASS=424.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL26788664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1
INCHI=InChI=1S/C22H21N3O6/c23-21(24)15-5-4-14-11-16(7-6-13(14)10-15)31-22(29)18-9-8-17(30-18)12-25-19(26)2-1-3-20(27)28/h4-11H,1-3,12H2,(H3,23,24)(H,25,26)(H,27,28)
INCHIAUX=PYPHMWDHLNOTRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223606
SCANS=12123
51.016823	122.682564
53.03056	139.397858
55.011234	99.713844
68.044487	84.249733
69.028229	486.189941
79.013885	1254.038452
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81.029442	726.214661
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107.048141	48.12952
114.05471	132.676941
117.067551	64.749405
124.038116	402.527039
125.022148	4989.416504
126.032646	60.449787
141.055786	108.746468
145.064377	64.463493
152.047852	215.823837
152.061813	20.379126
158.082352	316.200745
165.070969	152.274078
168.069214	47.984646
169.072739	190.950714
170.058716	376.561859
177.070679	59.70179
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180.055405	26.536428
186.076324	134.211777
187.086655	826.929199
188.069183	55.884212
191.073318	54.533955
192.080658	118.558807
195.078751	93.788704
204.080017	284.25824
206.058853	113.025284
210.076111	24.125622
220.057892	19.334316
220.062393	425.091461
220.07579	412.863251
221.108902	114.12957
223.087067	68.921005
237.104202	171.446213
238.071426	40.67989
248.070007	5687.433105
265.097229	2849.651367
276.067139	68.32283
281.092377	108.221092
294.09906	205.046692
310.11853	450.262482
311.127686	15.031084
389.116486	59.91444
406.138977	22.277857
424.150879	4698.373535
425.018494	10.793463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223607
PEPMASS=391.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOQUIZIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1
INCHI=InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3
INCHIAUX=YRTMGQYDLITGNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223607
SCANS=12124
39.01099	69.960968
42.02314	200.234924
43.043747	59.639397
44.039921	357.115051
55.047352	861.546265
56.042633	453.944763
70.024231	202.238586
70.060425	2371.790283
70.067879	71.418159
71.056282	505.608215
73.060974	368.762451
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85.036171	54.427788
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113.069725	404.531372
114.052132	373.038025
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133.061874	119.387115
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146.061005	34.180374
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147.056	469.550262
159.054565	75.734634
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191.08075	1809.317749
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219.100861	150.665176
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220.109146	31.488623
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233.105026	62.917088
243.085785	68.113052
245.104248	50.255013
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255.087143	299.197845
256.08548	57.253902
258.088409	145.09111
258.123779	1077.716309
259.119354	1326.984009
269.10379	47.563477
270.111053	439.412445
271.084198	167.323441
273.13327	424.129181
274.116486	174.045074
274.126434	66.040382
275.117401	77.074959
275.129852	106.844994
275.150085	17878.722656
275.167053	149.477753
276.02948	30.096148
276.093353	47.030758
277.149231	77.539131
285.099182	105.467018
286.109406	56.482449
287.107086	60.019314
301.129486	21551.822266
301.149261	125.431107
303.109131	79.053085
303.12149	56.170231
319.139954	7081.474609
319.15625	105.353363
320.139771	273.716003
320.161743	59.709587
329.196991	1349.308838
330.142242	71.331619
357.151733	81.172798
373.18689	23389.724609
373.209778	217.78981
374.248077	48.89962
374.265503	44.318848
391.12915	43.983929
391.19751	37952.097656
392.224762	119.202309
392.646423	31.662325
393.689697	33.487709
394.038788	31.084686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223608
PEPMASS=374.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223608
SCANS=12125
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299.212128	74.48056
311.208313	89.972519
327.208618	31.221661
329.222778	4921.604492
329.238892	57.914009
330.217041	57.603497
374.275848	194.211487
374.282135	680.299072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223609
PEPMASS=296.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L005376 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2
INCHI=InChI=1S/C20H25NO/c1-21(13-12-16-6-3-2-4-7-16)15-18-9-5-8-17-14-19(22)10-11-20(17)18/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3
INCHIAUX=FIRFZYNEZAFKPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223609
SCANS=12126
43.008396	445.038269
55.010929	132.510086
65.0317	158.813507
67.049217	773.954956
77.035271	612.524963
79.050514	515.927795
91.051224	2378.938965
103.052094	704.206543
105.068352	7684.904785
107.047874	7670.336426
115.053558	616.528748
117.066322	253.026581
119.048584	1381.109131
119.084732	186.148788
121.06337	1485.138794
127.055061	290.391113
128.062744	978.010193
131.048492	1164.458618
131.084717	690.934204
132.056595	3109.56958
133.064499	4111.960938
133.100342	1303.475098
136.112152	511.787476
145.063782	946.293579
146.07193	4571.007812
161.095917	20928.123047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223610
PEPMASS=290.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofedanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
INCHI=InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
INCHIAUX=WRCHFMBCVFFYEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223610
SCANS=12127
42.023331	1146.665527
44.039085	157.294891
45.868847	82.667671
56.04274	199.532074
57.988373	66.995613
58.020069	85.108185
58.033588	90.398277
58.040932	105.505142
58.058632	61135.664062
58.06765	910.432129
58.279709	139.696045
58.284203	93.237755
58.538643	25.382032
58.677624	21.797419
58.741962	16.177109
59.017475	33.111034
59.057636	196.288055
91.051552	195.43161
103.049774	36.599682
138.992859	61.817387
166.075409	39.028591
192.094055	68.42775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223611
PEPMASS=553.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223611
SCANS=12128
42.023197	118.198975
43.006439	29.591076
44.039642	71.206161
53.031208	38.828522
55.047115	336.452942
56.042805	788.518982
56.051205	70.419899
57.064026	94.778908
67.048798	175.412628
68.044785	110.186089
69.028778	73.487312
70.060852	78.459267
72.03997	790.309937
79.050385	67.595474
82.061729	1156.946655
84.040756	68.384781
84.077698	13572.451172
84.088097	92.860344
85.062691	50.7575
85.076248	28.647141
85.086113	33.693497
91.052193	40.017147
94.062927	1322.657959
96.07872	469.791077
96.086342	43.376743
97.063156	40.559639
107.050606	31.850628
112.030151	43.987724
112.055107	63.872406
112.06366	35.92038
112.074272	31927.599609
112.087158	235.107697
112.91967	30.545797
113.070557	67.361526
114.07428	43.578171
114.090469	163.574509
124.074493	431.466583
126.090546	9462.28418
126.102577	145.484253
127.088226	92.583771
136.074326	56.37767
138.092178	82.565872
141.032364	54.74184
145.086761	145.100067
145.098907	40.681862
146.093399	52.723099
146.099136	34.247574
147.102112	330.956482
152.070541	63.475864
152.107285	42.194851
154.041397	2317.906494
154.050293	106.85643
154.085983	3365.391602
154.098267	27.726986
155.082993	35.734783
156.03949	674.262756
156.102524	67.72583
180.057755	195.366287
182.05455	94.125725
182.073914	354.580902
182.086166	32.680939
184.068222	54.771305
199.076355	34.886681
200.081879	91.477936
202.123779	33.175983
216.138107	47.801643
219.151794	36.684105
231.149078	356.981995
231.159821	34.930981
241.169754	32.898651
244.163376	39.155384
250.100006	30.207815
257.164734	31.121458
259.179199	672.46759
291.127258	34.639088
292.131775	42.441441
293.13916	43.741989
294.14502	36.908798
295.137115	68.112144
333.136414	942.52301
334.142792	184.633942
335.109619	42.449577
335.127991	47.974682
335.13327	376.086639
335.141327	48.028015
335.151764	27341.439453
335.175385	124.317085
336.143677	217.923645
336.178101	63.555523
337.135376	55.514248
337.149109	9195.06543
337.161652	90.593765
337.182861	42.850422
339.149017	71.285912
382.203156	326.949524
384.200043	152.843201
385.2052	83.804497
400.214386	423.037689
400.239746	34.883301
401.220642	48.784489
402.211029	233.294128
494.255035	46.558392
496.256683	54.427883
511.280762	152.84787
511.286133	73.445999
512.287109	133.407944
513.270752	35.03307
536.267151	840.166077
537.266541	125.553101
538.260559	394.009644
538.265625	126.121773
553.221741	28.145002
553.246399	57.526035
553.269348	201.565582
553.293457	13414.728516
553.325317	55.056969
553.338196	30.180426
554.319702	42.129414
554.327515	33.090366
555.320251	77.929924
555.350464	31.291611
556.563599	32.145523
557.29364	84.441719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223612
PEPMASS=284.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=afloqualone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-n1c(CF)nc2c(cc(N)cc2)c1=O
INCHI=InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6-11(18)8-12(13)16(20)21/h2-8H,9,18H2,1H3
INCHIAUX=VDOSWXIDETXFET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223612
SCANS=12129
65.03299	447.0
82.940941	114.0
91.051872	1814.0
92.04718	100.0
101.995071	113.0
106.051048	139.0
107.044891	102.0
116.967934	87.0
117.054596	302.0
118.06398	373.0
118.406013	25.0
128.049408	84.0
130.063599	428.982544
131.058075	125.0
146.06041	1017.0
150.071793	245.0
158.19519	11.0
194.073486	166.0
221.091232	103.0
237.105057	191.0
249.088898	133.0
251.101974	64.0
264.11322	545.0
264.12616	27.0
284.118835	2525.743408
284.220245	11.0
284.866669	13.0
285.102631	36.0
285.113281	304.0
285.22464	30.0
659.938232	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223613
PEPMASS=433.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vofopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1
INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3
INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223613
SCANS=12130
42.023651	39.504593
53.03104	81.512611
54.025982	72.789986
55.046646	678.146606
56.042877	248.688904
58.058823	36.620335
65.033279	188.47644
67.037842	95.957497
68.04435	153.078857
69.0522	288.04071
70.060501	726.729553
77.0159	55.630234
77.034988	327.884766
78.029625	66.997223
79.050446	850.719788
80.046387	53.67038
82.061554	2573.453125
82.628334	27.963003
84.077728	2675.038086
84.087166	18.228241
91.051498	5756.851562
91.065575	32.490227
92.061317	97.374527
103.052315	1963.125122
103.060287	58.189751
104.047142	326.071106
104.061531	47.861069
105.068153	685.527222
106.063377	591.835999
107.025993	72.260651
109.044098	96.063263
115.053078	1794.260498
115.062492	50.946945
116.048042	121.37175
117.056351	1442.589478
117.068268	1449.302368
118.062782	221.759293
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125.017113	97.883995
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132.079758	8085.375
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172.111893	66.871666
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179.041077	6611.89209
179.049438	90.702019
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179.13884	19.117317
180.056137	106.598923
181.056946	552.759338
185.10762	51.71077
186.101349	86.649734
187.105392	47.36599
187.125793	49.858051
189.142349	47.628986
199.025116	50.662441
199.047501	6357.182129
199.065186	96.426445
200.052567	163.269684
201.0522	45.849266
201.063309	2846.884277
201.074707	76.266579
202.060059	39.110046
209.0504	190.057159
217.058914	306.938965
217.114883	32.698223
219.073944	90.397736
227.041443	24.210613
227.052246	493.463074
227.06366	38.007942
229.041473	60.241936
229.048264	29.834801
229.057892	12120.020508
229.073669	62.192345
229.08284	52.635475
230.045914	34.776489
231.057297	36.452835
231.076691	45.111767
244.067307	67.490311
244.075989	110.187569
287.078247	39.162579
301.131897	21.518171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223614
PEPMASS=435.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)
INCHIAUX=BLLNYXOLLAVTRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223614
SCANS=12131
41.02832	60.600548
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336.958221	21.273966
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379.192902	193.495285
379.20343	17.064205
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380.197144	41.505901
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381.061188	11.521044
381.195892	39.321445
381.283295	13.085188
381.590759	10.99691
435.235138	89.984634
435.243439	61.180222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223615
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
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323.175201	4812.349121
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351.206421	17886.509766
351.22879	135.776245
351.236328	51.715412
352.194885	199.153625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223616
PEPMASS=430.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HBVZOSCPVZEWOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223616
SCANS=12133
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371.186676	1700.890137
399.178162	773.632141
400.184479	23.697491
412.214661	54.35775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223617
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04634817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223617
SCANS=12134
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512.31311	62.507744
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514.279419	42.973812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223618
PEPMASS=402.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016223618
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402.177032	29.596489
403.142395	125.729141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223619
PEPMASS=447.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HMCCXLBXIJMERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223619
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186.03125	279.735748
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202.007339	547.73291
202.049286	439.613464
203.068527	821.286438
203.085999	60.425827
204.076004	1631.412842
205.073898	92.0065
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210.036667	304.614655
212.053619	65.407951
212.065842	98.655006
213.041168	522.614502
214.048889	1720.301636
219.080231	107.698601
225.050537	475.388
225.068069	102.220184
227.0634	7887.833008
229.017868	36.564789
229.036209	1753.044067
231.063293	150.290604
234.033768	158.884201
234.071609	98.184204
235.098114	146.929016
237.04953	470.859406
239.064102	1297.788696
240.055756	296.260651
241.033356	61.383015
242.039413	129.15802
242.044647	149.10704
242.080551	65.775864
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246.073669	560.940125
251.063019	118.289856
253.041992	467.280792
253.079636	313.810944
254.074448	998.630798
255.058685	615.924866
261.061493	2139.653564
264.058624	177.506622
265.032867	105.33213
265.041351	376.935638
267.033997	61.03508
267.046387	5989.168945
268.092407	267.667267
269.038818	112.411942
269.0755	454.89035
270.04245	77.966545
271.092346	361.420593
274.069519	224.094208
278.038574	428.831116
278.099121	166.102249
280.026031	39.78302
280.053955	29868.697266
280.076355	136.513763
281.322998	37.331226
282.049774	568.038147
282.069611	5411.977539
282.088257	140.409698
284.088257	121.375168
293.048401	559.69519
294.02066	117.050072
294.03302	1411.106201
295.06366	411.557404
297.06778	1932.698853
298.076477	272.514008
300.080109	912.122925
305.035004	178.018982
306.057098	372.125214
308.049072	1341.613037
311.059601	1108.68457
312.080231	14195.261719
312.101746	51.020245
313.107941	56.177536
313.50824	52.835712
314.077087	348.601562
314.09903	121.050911
321.080292	871.414307
323.059967	15621.176758
323.083282	93.979248
326.058868	134.29126
333.045898	263.985809
335.061615	76.653091
339.091003	1329.832031
340.076233	1270.649536
344.086639	137.151199
344.105225	255.606598
351.052277	4272.727539
355.084381	1029.786987
365.069946	4898.619629
383.080872	15068.251953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223620
PEPMASS=424.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL26788664 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCCC(=O)O)o3)ccc2c1
INCHI=InChI=1S/C22H21N3O6/c23-21(24)15-5-4-14-11-16(7-6-13(14)10-15)31-22(29)18-9-8-17(30-18)12-25-19(26)2-1-3-20(27)28/h4-11H,1-3,12H2,(H3,23,24)(H,25,26)(H,27,28)
INCHIAUX=PYPHMWDHLNOTRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223620
SCANS=12137
43.028423	93.356506
45.032749	133.400055
51.023727	128.745514
53.038353	114.870178
55.01741	263.220398
68.049156	121.114441
69.033897	295.109009
79.017242	1659.679077
81.033524	794.514832
86.059464	386.292999
87.043739	315.358582
96.044647	608.518311
97.027916	1407.995728
107.049538	55.423355
114.055504	267.384796
115.03833	36.247181
120.045959	17.63571
124.0392	695.154602
125.022827	6270.507812
125.036346	138.946091
142.065323	45.687222
145.065125	70.036682
152.048248	383.981232
158.084595	239.657181
165.070938	77.945404
169.075165	315.054321
170.061752	270.861237
177.069687	135.973587
186.077301	151.542664
187.086502	726.686462
192.081985	92.88443
195.080124	51.435299
204.080246	310.679352
206.057938	138.916458
220.061218	695.876892
220.077072	365.097321
221.110687	61.319149
238.067505	43.985401
248.070526	5349.066895
264.065704	122.614525
265.097809	4135.927246
276.063751	205.382736
284.850372	29.372002
294.100006	267.438812
310.11853	826.829224
407.142731	35.673229
424.15094	4444.93457
425.173401	83.758781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223621
PEPMASS=391.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOQUIZIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N3CCN(C(=O)OCC(C)(C)O)CC3)ncnc2c1
INCHI=InChI=1S/C19H26N4O5/c1-19(2,25)11-28-18(24)23-7-5-22(6-8-23)17-13-9-15(26-3)16(27-4)10-14(13)20-12-21-17/h9-10,12,25H,5-8,11H2,1-4H3
INCHIAUX=YRTMGQYDLITGNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223621
SCANS=12138
38.014305	85.795815
42.034016	237.671127
44.049446	173.008484
55.05434	1291.985962
55.062302	112.077385
56.049652	247.294174
58.064545	245.889145
68.049385	308.721069
69.044281	56.406689
70.027817	539.612366
70.064812	2645.717773
70.075508	71.836037
71.060287	333.152283
73.064941	437.034851
83.060448	131.047241
85.075394	753.973816
88.040459	308.369873
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113.070328	466.111389
114.054268	283.61261
118.05304	81.126251
128.708633	57.5368
133.063156	43.722195
137.060287	77.456718
142.086853	67.265862
143.060165	57.420105
145.077316	78.889885
146.069229	205.644135
147.056549	307.277496
148.03714	65.555092
156.031204	57.2644
158.070587	165.13588
159.077347	63.387329
160.087006	70.41037
161.057877	147.843369
161.071365	139.598816
162.066711	179.643433
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164.074173	67.400063
168.102112	145.074661
170.070572	136.260468
171.078339	254.535995
173.0569	121.942093
173.096939	64.494217
174.043503	473.026917
174.064835	168.890945
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175.074768	96.601089
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186.068008	135.667831
187.073929	431.249573
188.054871	216.275772
188.081116	713.898987
189.053375	139.124847
189.065445	1196.119995
190.060669	728.057068
191.070297	106.549706
191.081985	2563.711914
198.064926	105.884483
200.05896	49.218616
202.061356	902.029297
202.069992	42.25732
203.080338	73.524155
204.077164	1128.55542
204.0905	194.283386
205.097473	1071.462646
213.095535	49.234619
214.05809	219.892242
214.06633	43.778778
214.09819	216.578033
214.120361	138.524628
216.077423	914.810181
216.089249	46.20665
217.09996	175.204819
218.091965	1049.891968
218.100647	49.621944
230.092102	328.690521
230.116623	64.535606
231.12439	229.513824
232.107956	5086.519043
243.085037	102.998718
244.096161	92.471832
245.104889	103.983055
245.117081	70.455841
248.10347	1010.821838
255.084946	124.737633
255.090958	67.837341
256.096497	96.270439
257.10672	50.529469
258.0867	256.390503
258.124908	1306.764038
259.120117	1386.089722
269.104309	143.086823
270.109406	305.938202
271.082825	334.05777
273.134766	369.989319
274.120575	140.992981
275.131836	75.057594
275.150391	19555.4375
275.172333	57.20385
276.169159	80.512154
285.101318	96.29895
286.102966	75.123528
286.109375	73.200264
301.111053	54.656727
301.129761	22544.980469
301.151642	128.363083
302.118591	118.831642
303.102509	48.176117
304.119843	60.466755
317.123718	75.924286
319.128723	47.949123
319.14035	7777.363281
319.151886	147.858414
320.131958	38.195587
329.198029	1343.247681
329.938293	37.146519
373.124268	40.027351
373.168304	50.177811
373.187469	25937.845703
373.211273	153.97197
391.169525	94.201691
391.182831	76.982277
391.198059	40192.765625
391.218597	135.040512
391.224854	87.653679
392.223175	197.844986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223622
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L005376 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)CC1CCCc2c1ccc(O)c2
INCHI=InChI=1S/C20H25NO/c1-21(13-12-16-6-3-2-4-7-16)15-18-9-5-8-17-14-19(22)10-11-20(17)18/h2-4,6-7,10-11,14,18,22H,5,8-9,12-13,15H2,1H3
INCHIAUX=FIRFZYNEZAFKPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223622
SCANS=12139
41.038563	230.610046
43.018158	155.262421
44.048683	39.268677
55.017212	95.025337
55.054127	115.377762
58.064861	35.58334
65.037491	29.459248
65.040588	82.663071
67.054771	685.001404
69.032738	157.584229
77.038208	559.950012
79.053787	732.059204
81.068779	23.352901
91.053864	2457.932861
91.064011	43.519012
93.069725	223.137436
93.07737	34.478439
103.054459	401.278503
105.033173	77.839722
105.052193	13.279618
105.069618	6970.426758
105.079735	68.128357
105.086639	31.014164
107.048737	7164.626465
107.058586	135.054047
115.053711	432.927521
116.067589	49.900234
117.069229	375.075928
119.04879	1042.699463
119.084335	64.377083
121.064789	1210.495117
121.076134	36.738346
127.05204	74.134277
128.062332	950.885193
131.048279	1253.542725
131.086197	195.397156
132.056778	3217.366211
133.055481	67.14872
133.064682	4882.843262
133.076172	75.449348
133.100739	1399.105225
133.787949	16.258198
133.959991	14.938251
134.108765	47.730022
136.111328	995.027649
141.070755	176.694473
143.084595	481.054138
144.056839	158.459305
145.065063	876.964783
146.071991	4887.226562
146.082764	103.732628
146.768143	11.006971
159.081085	591.203003
160.090607	41.615936
161.096008	22452.964844
161.106339	49.418919
161.111542	102.519058
161.877914	13.178634
162.072342	14.285405
171.092194	69.35144
296.200317	164.835648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223623
PEPMASS=290.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofedanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
INCHI=InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
INCHIAUX=WRCHFMBCVFFYEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223623
SCANS=12140
42.033577	1101.096191
42.042839	60.795246
56.049477	579.753113
58.058399	106.47834
58.064865	77658.125
58.074203	1436.229736
58.286049	240.27597
58.29039	151.3638
58.605629	18.167952
59.062023	225.236786
137.016312	105.858757
138.993881	161.381607
139.00441	269.303864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223624
PEPMASS=553.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223624
SCANS=12141
39.023064	54.569626
42.034286	55.089588
55.053741	364.639221
56.048969	604.711609
67.054619	110.30584
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72.044067	749.661621
80.049362	51.921917
82.06485	1038.725952
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84.095139	28.51108
85.074928	95.582275
85.920914	16.291567
94.064682	1127.02417
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96.080124	567.953918
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107.06916	62.193275
110.097527	57.254047
112.075394	27045.746094
112.087349	342.10257
112.140877	18.833149
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113.99025	16.280172
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124.07592	342.387329
126.091103	7283.477539
126.102493	101.639259
127.101173	125.735855
134.059708	55.379803
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152.105652	25.126337
154.041718	1787.960083
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154.09523	133.75145
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336.128418	23.673075
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337.127472	25.784018
337.13623	132.750259
337.150085	7904.240234
382.203033	167.20517
384.191223	45.613735
384.206299	60.060848
400.215668	549.84436
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403.21051	53.799423
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511.267883	13.992926
511.281738	91.703735
512.281372	42.257595
512.297241	26.247272
513.284546	54.239548
536.268616	1126.771484
537.253357	18.648193
538.243652	62.22414
538.258118	114.621391
553.035034	16.898497
553.22406	24.39995
553.294678	11077.801758
553.329712	23.729942
553.773621	17.626898
554.328003	51.900791
554.35376	45.47715
554.72229	17.036556
554.907104	29.751757
555.05896	16.666578
555.275635	95.81266
555.523499	25.002769
555.98114	19.837021
556.045898	19.288204
556.362	60.106144
557.292847	76.507866
575.272949	18.49515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223625
PEPMASS=433.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vofopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1
INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3
INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223625
SCANS=12142
42.034286	77.187042
55.054157	459.252991
56.048195	169.337845
58.065769	39.39397
65.038292	109.612663
68.049568	219.296844
70.065018	444.266876
77.038956	120.960045
79.054192	320.351227
82.065094	1471.783447
84.066254	51.132717
84.080528	2203.369385
91.054024	3232.648193
91.059769	75.466347
91.069542	62.79871
92.037842	36.210743
98.082947	47.229874
103.053986	1117.28186
104.049019	297.60614
105.068993	319.46875
106.0644	537.567993
106.072975	42.242325
107.049393	52.044891
108.080566	87.48835
109.046242	69.856277
114.034309	139.99472
115.05378	897.130249
116.048347	78.146164
117.057045	1011.966431
117.069679	1140.953369
118.065117	224.999069
119.072426	363.466766
127.035728	97.905624
127.052696	80.663872
128.060837	784.257874
130.064758	1255.230957
130.073837	91.558418
131.057938	101.231918
131.073822	93.303566
131.085434	714.057129
132.022537	137.022171
132.067596	259.289337
132.080643	4899.543457
132.090118	122.975182
134.040283	283.458466
134.061478	45.301327
135.063614	41.27261
136.075516	90.707993
141.069214	42.257069
142.075531	30.348816
143.085403	112.79776
144.079651	48.911781
151.083969	74.583023
152.030914	400.882965
154.04454	101.925217
157.040421	149.554596
158.095993	332.378448
159.034927	522.036072
160.112091	18898.367188
160.120636	49.198784
160.12767	59.822529
161.070618	144.147598
161.190628	10.684743
167.043182	31.580915
173.108444	73.720146
176.083206	58.903198
177.046814	44.741863
177.138351	69.144318
179.041489	3580.211914
179.061401	35.510765
181.057419	439.920837
186.102859	51.54686
189.136551	110.191818
199.028259	55.285999
199.047424	4524.070312
199.05954	86.23896
199.080399	45.274994
200.052292	94.56205
201.063812	2019.832642
202.035278	43.234261
202.111404	34.231182
209.051666	99.299423
209.106155	63.099461
213.052505	48.448517
217.057022	85.48217
217.119186	54.941139
219.074936	49.384102
227.050125	133.384857
227.055847	129.589325
229.058395	9233.466797
229.735168	12.383888
244.071396	135.119904
388.157288	78.480034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223626
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vinpocetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(C32)n1c1ccccc41
INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3
INCHIAUX=DDNCQMVWWZOMLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223626
SCANS=12143
44.048943	342.768036
56.049164	573.455139
58.064457	447.189545
68.048622	121.806641
70.064278	123.267677
79.054008	45.064304
81.070465	64.50106
82.06575	55.108707
84.080849	71.785843
91.053818	540.939148
96.081337	79.090927
98.095917	222.149521
103.054253	88.255951
105.06945	122.582718
111.10434	37.727371
112.111984	256.905914
115.052177	169.982346
117.070511	253.24559
120.078476	85.693817
129.064987	70.865181
132.082397	65.300125
135.105011	122.375061
144.080948	454.530365
146.093765	108.601967
148.112228	59.548779
165.070633	125.261497
168.082352	116.513077
170.095215	77.769302
174.091644	67.943039
180.078232	160.77861
192.07869	176.412399
192.095093	86.863411
193.088272	334.047913
203.081161	86.638435
204.080627	195.381622
206.096008	774.11554
206.113892	62.251606
208.11203	642.863403
208.133469	133.560547
217.086365	125.751251
219.103897	156.460358
220.104202	48.188702
220.112457	498.97818
222.128754	1153.288086
225.075378	147.798203
232.1147	42.421925
233.118393	65.566483
234.126907	576.118835
235.134796	532.33844
235.148285	62.149105
236.141495	1391.973511
237.077942	71.780655
238.081299	72.467194
239.092941	95.265854
246.126495	195.167252
248.142441	536.327148
249.139587	386.636597
249.150085	145.680313
250.085983	213.910339
250.143585	183.56636
250.158966	680.105225
251.093079	355.927399
251.167526	86.573013
253.107666	514.606323
253.180252	39.150112
260.145996	100.660774
263.150543	40.595245
264.160156	51.895645
265.110046	492.035919
266.117584	5185.856934
266.134796	62.143913
268.133728	151.150604
268.142731	80.69194
276.102386	129.259262
276.125244	199.93161
277.170715	908.812073
278.114655	335.896484
279.185242	1896.351807
280.133148	6745.932617
280.155823	43.897484
280.201935	52.374439
281.141357	1177.251099
282.149506	2092.948486
291.122894	103.077972
292.131348	467.807922
293.13031	208.195496
294.148499	6764.794922
295.180939	52.768276
305.138672	238.185516
305.166107	500.705933
306.138794	99.459755
306.149445	948.95752
307.428558	19.754313
308.164581	5372.398926
309.187286	81.065201
320.166138	103.345177
320.173157	169.805069
321.162048	860.351746
322.15976	306.040344
322.179932	2829.019531
323.175751	4475.615723
323.201508	45.519897
324.196655	533.364319
324.221619	61.444424
351.176422	44.06012
351.194092	51.27832
351.20697	16727.759766
352.413696	15.350351
352.556244	33.012749
352.797089	28.729519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223627
PEPMASS=305.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spaglumic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223627
SCANS=12144
56.049053	189.66925
60.04401	74.580605
70.028519	284.626495
74.02401	343.091797
79.019989	53.181564
84.043922	1020.746277
84.051224	169.93074
88.038918	573.095459
98.023529	103.096886
102.055099	280.729614
116.03273	68.262703
130.050842	258.006653
148.057541	79.361351
158.041595	59.828785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223628
PEPMASS=327.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=spaglumic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)
INCHIAUX=OPVPGKGADVGKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223628
SCANS=12145
27.992849	11.0
116.968147	93.0
327.180817	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223629
PEPMASS=396.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223629
SCANS=12146
128.108459	57.682339
224.105453	69.689026
225.196808	32.368282
247.180008	29.642927
351.202515	172.050034
351.206818	76.862549
396.262756	153.908722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223630
PEPMASS=374.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223630
SCANS=12147
41.03891	131.720917
42.033245	337.930054
43.017838	594.986328
43.02042	48.419003
44.049026	326.090973
46.065269	94.7631
53.038509	1468.093994
55.05368	1119.652588
56.04945	279.396027
69.032532	224.208817
69.071045	209.489777
70.065651	68.979294
71.047829	92.232971
77.037544	144.93457
79.054153	811.508484
80.049965	251.264099
81.032883	255.387146
81.069557	3392.140625
81.075043	141.911957
82.064384	506.879761
83.04863	2186.360352
91.05307	163.986542
98.059082	179.463577
98.096069	5945.550781
98.10376	100.084595
103.051849	134.925095
105.069168	2412.956543
105.084396	33.528042
106.064232	87.692299
110.059769	1797.033325
110.095924	3092.225098
110.104561	69.120506
115.054474	162.67897
117.056442	115.953842
118.064545	445.268219
120.079758	1623.083984
127.121964	80.125145
128.107117	4430.461914
129.069687	480.593262
131.0728	874.312378
132.080063	2353.557373
134.096802	1397.771729
140.106308	598.593262
142.063904	2955.244873
142.078079	166.373215
144.080902	449.295074
146.059769	6154.97998
146.096313	6513.239746
148.075531	1965.551514
148.086868	47.105404
148.112259	1396.21936
154.122681	519.861267
156.081268	1632.674927
156.090073	88.869682
158.096359	466.031525
159.068161	162.101257
159.103668	467.62204
160.075531	8979.394531
160.090454	48.755802
161.092194	18.627861
162.127319	100.885376
172.076126	119.982437
172.112244	109.845291
173.082703	154.646469
174.091705	3868.251465
174.101349	91.65773
174.127533	485.94812
178.122284	175.899292
180.137344	131.363647
184.106842	84.839256
186.091934	513.143311
202.049805	109.374161
202.102386	89.87674
202.123032	78334.9375
202.140015	1121.339233
202.441956	16.24416
202.535919	94.667503
202.543762	75.100487
203.040955	34.599072
203.111725	24.525053
203.117538	83.047142
203.351227	47.654015
203.397278	11.316684
203.885849	14.02409
204.168411	54.282543
204.34021	10.375148
225.196213	1936.610962
231.150116	33.478664
311.200348	41.711224
311.212891	110.621964
329.222809	6127.556152
329.235901	76.221947
329.256622	23.058012
374.282288	972.38739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223631
PEPMASS=512.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04634817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1
INCHI=InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3
INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223631
SCANS=12148
41.039944	72.070854
42.034405	62.648769
42.046509	68.588768
43.054317	85.139008
45.033207	467.226562
55.053764	1446.75293
65.03849	262.564911
67.054131	3783.730469
67.063255	68.071075
68.048332	66.444664
69.032532	143.619293
69.069946	77.68158
70.064133	1148.734619
71.048393	87.604164
79.053055	103.770821
81.069435	976.836975
82.064735	2873.091064
83.048759	5413.888184
83.055893	107.094337
83.084587	90.78521
84.044991	169.891769
85.064362	3531.562012
85.077423	179.361511
85.084915	28.880327
91.053772	98.855705
93.070068	158.350357
94.038635	117.872276
98.059074	118.946312
100.075401	6201.791992
100.087196	59.469574
107.08503	283.713257
108.079521	31.986105
109.100861	13313.999023
109.107323	274.395477
110.09903	48.151852
115.076355	513.677917
121.101547	365.018463
126.090683	1007.874817
126.127502	95.760384
132.101776	717.459412
137.097824	83.85054
154.12236	2919.570801
166.119568	98.829704
166.157394	87.864655
168.141922	81.971939
170.117371	172.918777
178.12294	104.695465
178.159576	517.326355
190.159103	3052.226807
206.153915	1454.487671
208.170044	5342.490723
208.181076	139.843643
218.154526	2361.54248
236.156082	33.063599
236.164444	4274.867188
236.178635	34.084492
240.161819	79.306137
240.195648	720.401489
245.093903	214.494156
245.101013	2172.713135
250.181	79.840736
268.069031	14.995847
268.190674	15131.859375
268.210236	99.911949
268.228485	22.233997
269.091187	19.980913
269.184387	36.966335
269.369507	23.496483
381.188263	383.139191
512.284302	11819.008789
513.313049	124.02002
513.596558	22.293331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223632
PEPMASS=402.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acalisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Nc1c2[nH]cnc2ncn1)c1nc2c(cc(F)cc2)c(=O)n1-c1ccccc1
INCHI=InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)
INCHIAUX=DOCINCLJNAXZQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223632
SCANS=12149
44.04945	683.189514
67.027252	37.482235
68.050087	46.540428
77.037682	156.547165
78.042404	26.697161
82.039711	39.106934
83.029716	56.443039
90.032196	15.101611
91.053886	170.765198
92.024261	64.249207
93.028267	48.904858
93.044083	71.667587
94.039795	1050.34314
95.028549	36.02636
104.048218	412.640198
108.055321	453.717072
109.050133	230.34317
110.039757	798.626892
118.039703	435.418396
118.06517	528.601624
118.071457	46.755085
119.03524	1517.311768
120.03672	14.986482
121.050972	1622.005615
122.040802	248.626511
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128.056931	94.957787
128.062897	32.971516
130.064743	365.543579
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137.058914	90.902313
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139.04129	46.07415
145.049881	199.336182
146.059921	3651.783936
146.069	153.66333
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162.056351	49.416344
162.067444	69.981651
162.077484	37454.546875
162.087509	54.693268
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163.052628	64.370033
163.204025	19.017185
163.297653	10.002998
163.362686	39.149826
163.455048	27.041903
163.798477	21.762753
164.051529	37.340775
165.045242	95.949165
172.061157	25.472828
174.036331	18.31559
212.092484	23.065155
213.081787	55.784752
224.071457	50.942429
241.050217	14.115685
241.07724	5029.923828
251.063187	48.998722
252.069275	1928.697632
256.063873	35.337849
265.11792	38.763622
267.092957	6420.278809
268.960938	15.359166
282.095428	19.389259
282.106812	39.792534
294.10498	43.65012
309.086334	155.893402
309.090942	77.953079
310.089966	33.496742
359.104248	39.754486
360.108063	68.809914
385.109131	28.433666
385.121399	337.794281
387.122864	100.884697
402.147308	3662.95166
402.156311	23.868319
402.17038	64.345886
402.209198	43.261147
403.163788	60.401176
404.036499	15.564348
404.140839	32.661358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223633
PEPMASS=457.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1305 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2
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INCHIAUX=BLLNYXOLLAVTRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223633
SCANS=12150
72.08033	89.158463
198.159119	124.693855
357.1698	2928.868408
358.175293	35.613117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223634
PEPMASS=435.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NCCN1CC2CN(CCOc3c(F)cc(C#N)cc3)CC(C1)O2
INCHI=InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)
INCHIAUX=BLLNYXOLLAVTRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223634
SCANS=12151
39.02317	77.104477
42.033691	327.965515
44.049435	2595.260254
44.053387	107.035828
54.046803	62.247406
55.041809	70.602432
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57.069744	749.945007
58.064869	2013.275269
68.049164	432.470581
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71.07251	1483.103394
72.045204	84.37619
72.058655	48.307529
72.080406	18287.369141
72.090309	81.609047
73.076981	112.666634
81.056038	140.024139
82.064796	1374.429321
82.075241	71.150864
84.044594	155.157318
84.081841	141.779861
86.059875	164.547607
87.091171	498.231445
88.03907	5673.071777
88.048805	153.645813
94.064125	188.976974
96.081039	299.13092
97.05246	147.878967
97.074837	138.209991
98.05925	976.081848
98.083527	70.068985
98.095932	361.137054
99.091454	201.053864
106.065735	78.630196
108.081467	88.158157
110.059853	332.294342
110.095505	80.621422
111.067047	466.288818
111.090424	192.737747
113.107277	136.483841
116.049515	110.134773
122.060814	106.754265
123.06916	146.911209
125.080734	100.417213
125.107399	462.944061
126.090912	211.688431
128.093826	1543.214966
128.104965	60.633415
131.081131	138.948792
134.040375	68.140297
141.092606	47.569016
141.102066	4054.894287
141.122452	32.545456
153.101669	41.243504
154.109894	968.330688
155.118668	154.076065
155.123886	105.579758
165.054169	86.00515
193.075974	49.34486
207.092712	3669.644043
207.106476	55.776932
208.256332	19.429277
219.093033	175.727676
233.109238	297.200714
233.114212	36.805225
290.136108	46.231499
292.145935	5055.097168
292.164368	60.823685
318.088593	15.249828
318.161224	9631.40625
318.172943	59.70681
319.177246	52.245522
333.171753	64.116638
335.142517	79.729576
335.172119	46.767059
335.187958	28781.025391
335.20993	122.32325
335.237488	14.848199
335.720764	10.742244
336.207855	81.963921
336.218231	79.563492
336.7547	13.493895
337.047638	15.550957
337.744873	10.855792
361.167755	124.80069
379.080322	32.41441
379.177917	20748.3125
379.2005	126.383438
380.197845	72.561073
380.613495	22.419371
381.022278	17.395403
381.136688	24.831791
381.171936	30.030544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223635
PEPMASS=430.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162786 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)Cc1ccccc1
INCHI=InChI=1S/C25H27N5O2/c1-26-24(32)22(29-23(31)18-20-8-4-3-5-9-20)11-6-10-19-12-14-21(15-13-19)30(2)25-27-16-7-17-28-25/h3-10,12-17,22H,11,18H2,1-2H3,(H,26,32)(H,29,31)
INCHIAUX=HBVZOSCPVZEWOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223635
SCANS=12152
58.029755	195.0
62.013424	88.0
68.049156	682.105896
91.054024	703.333313
99.091133	297.0
122.070946	85.0
127.085396	204.0
128.052872	100.0
129.725403	27.0
132.079407	81.0
136.077515	274.0
139.075699	83.0
143.065796	101.0
160.084976	132.0
168.081512	98.0
187.102432	103.0
198.102203	71.0
208.088638	53.0
209.093521	112.0
212.115814	119.0
220.081848	114.0
220.086929	226.0
220.435196	118.0
221.13298	11.0
221.67984	26.0
224.116302	565.0
225.129456	167.0
236.119446	2266.909912
236.130371	78.0
238.135361	120.0
253.145462	1313.852539
253.171799	107.0
264.103119	69.0
281.143921	55.0
282.121796	105.0
295.155823	81.0
295.16394	43.0
312.180634	50.0
355.193604	91.0
371.18515	65.0
378.748779	40.0
420.070709	11.0
429.275513	35.0
1117.861328	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223638
PEPMASS=469.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febantel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)Nc1c(NC(=NC(=O)OC)NC(=O)OC)ccc(Sc2ccccc2)c1
INCHI=InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)
INCHIAUX=HMCCXLBXIJMERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223638
SCANS=12155
109.010902	85.598534
251.019272	62.073093
283.052032	166.898483
293.073303	191.171906
311.080322	461.848053
322.060486	1785.876587
362.057861	294.448822
394.08432	3879.889893
405.063934	811.264343
437.088715	476.619293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223639
PEPMASS=367.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13256395 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNC(N)=NCCCCCCN=C(N)NC(N)=NCCCCCCN
INCHI=InChI=1S/C16H34N10/c17-9-5-1-2-6-11-23-15(20)26-16(21)24-12-8-4-3-7-10-22-14(19)25-13-18/h1-12,17H2,(H3,19,22,25)(H5,20,21,23,24,26)
INCHIAUX=DWDCRHOKWVRVGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223639
SCANS=12156
43.02515	179.104614
45.041302	79.863831
55.025803	92.794197
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60.052586	439.160461
68.021339	148.51268
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100.111	4001.799072
108.079498	419.57312
117.137726	176.342209
125.106689	3525.974365
127.075035	62.20446
138.101608	52.488243
139.071732	205.608887
140.115753	133.483749
142.13353	1646.837158
142.144775	39.377533
150.101669	219.944122
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159.159943	1671.185547
165.113708	143.773407
167.128983	1141.319458
182.138367	119.18985
184.154953	1380.640869
192.124908	125.090408
209.151093	3171.602783
210.145782	46.73418
226.177139	1193.360962
226.184036	35.978191
227.173111	52.307663
234.144211	165.782074
234.148972	97.0382
251.172684	438.156128
350.275909	227.686111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223640
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1911882 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1
INCHI=InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
INCHIAUX=ZJFFPGMGWOEQLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223640
SCANS=12157
51.020126	314.021973
55.013668	44.519863
56.046688	137.926666
58.062798	40.129654
59.987221	155.557251
60.9953	137.772614
61.008308	53.535122
65.036674	45.036602
69.042717	1420.179443
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72.995361	42.040443
75.010384	22.130344
77.036659	5005.120605
77.046944	89.264748
79.052666	4065.32251
79.06208	43.990509
84.99157	63.331787
85.992409	53.138145
88.019821	240.12587
89.015373	74.195389
94.039513	689.508972
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100.007645	1064.985718
105.032814	2364.656006
105.042351	130.863846
105.051537	85.31562
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113.00322	584.265869
126.012108	349.024445
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134.951309	43.090858
134.965012	81.761421
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135.031982	68.633247
135.043716	73584.34375
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135.062912	17.480787
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135.382431	39.314262
135.706787	28.75206
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136.3965	18.475609
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142.042938	3341.430176
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171.069916	83.984024
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208.067017	244.685272
222.081406	128.375381
251.101959	131.98877
251.107422	212.964645
252.111588	114.277229
328.142639	47.604179
373.143799	1285.81897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223641
PEPMASS=364.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opipramol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
INCHI=InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
INCHIAUX=YNZFUWZUGRBMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223641
SCANS=12158
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144.493408	22.15062
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170.601257	28.88151
171.134811	67.880692
171.149597	128357.75
171.164993	3788.726074
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232.114075	79.50618
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364.238464	5179.892578
364.274384	38.443214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223642
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223642
SCANS=12159
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224.105988	509.431519
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286.2005	250.833267
286.684601	15.921458
287.167755	28.5082
287.214294	85.617416
287.4776	21.111122
288.183716	32.354103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223643
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noxiptiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GPTURHKXTUDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223643
SCANS=12160
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209.117935	103.822067
219.105957	63.507923
220.113846	173.570511
250.123108	157.135696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223644
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223644
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484.000732	20.796474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223645
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZQUAFPPHOXLAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223645
SCANS=12162
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223646
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=URLIZPDZFVXGSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223646
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223647
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223647
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223648
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=WRMPABFSXCBMBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223648
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389.13443	40.901031
389.666473	48.753853
431.187042	1613.005615
431.212372	34.860687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223649
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223649
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251.075821	1767.301514
264.082672	116.215393
266.099304	7231.677246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223650
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1
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INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223650
SCANS=12167
32.99081	103.991737
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243.070389	73.317322
259.06427	330.616516
270.078766	5057.175781
288.088379	295.022278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223651
PEPMASS=465.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223651
SCANS=12168
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465.138733	229.736298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223652
PEPMASS=513.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRM-115 [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=DZSMTMGGLVZZLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223652
SCANS=12169
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481.269531	24.101131
513.234558	66.149216
513.252014	529.885681
514.238647	28.785124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223654
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W385HS2JPV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AAZOUMYVCNRDMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223654
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498.137268	377.403778
515.165894	597.259766
515.174744	30.219212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223655
PEPMASS=384.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15276018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1
INCHI=InChI=1S/C19H25N7O2/c1-4-28-15-11-21-19(22-12-15)20-10-14-9-16-13(2)24-25(3)18(16)23-17(14)26-5-7-27-8-6-26/h9,11-12H,4-8,10H2,1-3H3,(H,20,21,22)
INCHIAUX=XMGPQSFXHUQCHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223655
SCANS=12172
41.034527	150.969666
42.029766	78.358612
43.013401	62.619999
45.029118	48.282265
53.035244	68.677635
56.046467	748.815186
57.030945	45.467381
65.03656	228.980499
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68.047623	1247.806274
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69.030563	54.574432
69.057465	36.824566
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77.036568	79.535484
78.031166	83.867363
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85.050797	2132.75415
90.031937	68.920547
91.040604	38.606647
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104.04808	125.496643
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117.057091	197.789825
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173.081528	119.282242
173.091461	62.623425
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174.088821	244.812134
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175.103561	73.812431
176.081055	158.987732
176.104309	474.674408
176.117188	426.860229
177.088928	838.128479
178.097702	1608.212769
184.088638	38.979591
185.083145	117.842613
186.089508	227.960541
186.10022	64.951515
186.104065	68.355148
187.097733	1627.770386
188.091721	40.248344
188.117157	185.002777
189.08316	38.07999
189.113449	10372.105469
189.124054	105.912704
199.09787	706.326721
199.107529	40.729309
200.105942	113.403816
201.113235	1877.236694
201.126434	59.615711
202.096039	155.603699
202.12088	2446.518799
203.12825	545.19397
204.112518	47.596416
213.118454	49.102493
215.128952	987.88623
216.126343	70.953072
217.108292	5449.967285
217.117844	67.561134
217.129303	56.127632
217.144638	5873.029297
217.153351	57.464241
217.160202	54.047314
227.130112	287.245819
230.111298	40.055676
230.11705	124.060898
233.13916	2144.4104
245.10701	51.946941
245.12236	135.224869
245.139404	46306.117188
245.158905	306.453064
246.12854	67.000542
246.165192	63.560688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223656
PEPMASS=513.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taladegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223656
SCANS=12173
39.01897	32.153049
41.034321	56.331734
42.030544	37.509693
53.035713	34.424591
54.031322	235.906113
55.051281	494.337341
56.046566	64.240677
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66.031342	766.028992
67.051758	1196.145386
68.047768	93.180931
69.0429	253.88916
70.062859	170.146835
80.046288	96.674652
81.044052	232.518005
82.050674	491.869873
82.063721	307.545471
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83.070541	45.636009
84.079941	37.442314
93.044357	140.049866
95.059418	263.718231
95.062584	56.412422
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104.047012	34.263817
107.059792	77.888878
108.053558	121.32756
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116.048325	309.545319
119.059326	100.754761
121.064766	49.20779
127.052948	33.279697
128.049393	59.358105
129.044083	916.875122
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131.059021	36.196579
136.088165	60.10582
142.067322	28.882658
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149.107376	32.722939
154.065842	46.479668
155.060287	304.777771
156.054901	123.204025
157.076096	71.04509
158.069824	98.082611
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163.013153	36.894447
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166.063843	58.768143
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167.072937	153.105545
168.064575	46.995426
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191.011322	5466.402832
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220.0923	32.164486
221.081741	60.405041
222.084976	45.30698
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223.084427	37.853249
223.102936	31.096706
226.109329	31.501055
236.092911	59.753445
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238.095673	27.924473
238.108871	10107.538086
238.128586	87.938889
239.132355	38.565319
240.110031	35.79845
247.098465	41.572731
248.120499	78.862595
249.128937	31.073282
250.110229	40.411076
252.122849	95.492096
260.069672	146.011093
264.124481	2962.917969
264.148926	31.320663
265.135162	28.398682
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288.100677	2019.608032
288.119934	36.79393
292.136932	29.060867
292.155426	20018.585938
292.176392	82.219116
292.187256	27.860544
293.172455	100.301506
512.696533	43.570576
513.140137	35.368729
513.202209	33693.117188
513.229797	232.881744
514.487488	34.438225
514.892517	28.020744
515.787292	30.173338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223657
PEPMASS=535.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taladegib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223657
SCANS=12174
123.07888	18.805897
535.166321	13.850087
535.18103	55.221184
535.185547	793.317078
535.210693	13.960872
535.227661	16.062153
536.195435	14.324801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223658
PEPMASS=367.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y-27152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O
INCHI=InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3
INCHIAUX=RHFUXPCCELGMFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223658
SCANS=12175
26.03072	11.0
41.0341	66.0
43.01405	199.0
56.918911	11.0
91.052048	877.0
105.031097	108.0
121.100494	56.0
157.718582	11.0
161.077621	116.0
428.564911	11.0
460.899628	11.0
533.005554	11.0
670.964722	11.0
1128.94458	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223659
PEPMASS=453.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223659
SCANS=12176
56.046215	60.792488
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226.139633	173.748291
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236.051468	261.503448
236.118088	20491.142578
236.135132	171.017899
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240.085022	174.862823
241.148697	40.184708
242.123093	50.788403
242.13002	221.731201
249.114014	71.850662
250.116074	68.276924
251.128525	48.480255
252.137634	112.382866
254.129745	172.423019
264.112366	942.350037
267.157867	51.506351
268.078094	1271.789795
268.142731	70.658974
281.116302	202.402908
282.124115	521.395264
295.12793	34.749031
296.139465	1952.602539
297.148529	25.025133
326.108398	36.689743
348.132629	40.658348
365.13562	70.681839
375.142792	206.374924
377.156769	158.461029
393.152527	2059.592041
421.143799	46.498856
421.153748	119.222588
435.165588	77.576538
453.173035	6969.65332
454.163605	58.579872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223660
PEPMASS=475.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162779 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223660
SCANS=12177
43.014538	32.52589
107.965744	56.772381
123.07888	15.934874
247.105255	13.50409
475.151123	83.153748
475.156769	318.455383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223661
PEPMASS=516.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1
INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29)
INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223661
SCANS=12178
53.035358	101.713371
77.03701	1287.87439
91.052795	3960.750977
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103.053307	2542.47168
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115.055618	134.084076
116.0625	466.208069
117.069405	1932.267212
119.04911	131.613693
119.084694	235.624695
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165.036606	15861.194336
165.051315	139.657318
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189.07312	5440.456543
189.08963	61.117596
191.067139	119.956367
193.100128	98.964172
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201.021469	113.713371
208.079483	60.946259
220.086456	212.030319
221.095764	352.829712
223.110031	428.152527
234.104385	151.762512
236.122498	67.161232
249.127472	8738.445312
250.08873	21.468075
250.566864	13.792834
283.115936	4617.495605
283.139618	140.204865
305.084229	147.204865
351.074158	61.677544
377.087067	523.627625
396.097168	74.73909
437.141235	726.419861
471.125031	170.095169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223662
PEPMASS=363.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=SMSVGOBFZHFCBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223662
SCANS=12179
28.790859	46.406662
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41.034763	1155.814209
41.041775	93.741653
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82.988098	470.312714
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83.089737	145.685913
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102.179092	87.967766
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105.020103	124.093529
109.003998	1553.604004
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136.052078	35.356926
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153.072235	28.469509
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165.067566	53213.722656
165.074356	121.60099
165.083099	365.021301
165.440369	88.597443
165.44838	30.462595
165.981476	17.018204
166.895981	26.475748
175.084427	46.563778
176.088257	55.694698
183.079865	90.356857
193.099167	6202.564453
221.131027	1392.660645
289.098083	72.988464
335.141113	96.705292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223663
PEPMASS=375.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PK 11195 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
INCHI=InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
INCHIAUX=RAVIZVQZGXBOQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223663
SCANS=12180
95.085274	89.338234
195.070374	58.602226
377.118988	123.303772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223664
PEPMASS=353.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PK 11195 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
INCHI=InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
INCHIAUX=RAVIZVQZGXBOQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223664
SCANS=12181
39.018757	111.677452
41.035198	190.269745
57.066772	638.554749
86.096031	207.923889
101.036324	96.64225
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115.054192	206.366806
139.004318	235.885834
175.053864	632.220825
176.061905	1836.796875
202.064957	7274.312012
203.072693	27455.253906
203.084366	120.909134
211.031372	186.457672
217.08812	450.533386
220.075882	1268.668457
238.042236	159323.328125
238.060364	6286.129395
238.226837	27.39296
238.49054	284.804047
238.499268	442.651825
239.026993	73.712662
239.24353	64.202629
239.260162	106.853477
239.278961	40.340149
239.326233	22.020451
239.446777	46.677452
239.585327	28.821123
239.724396	13.947191
239.901291	53.841576
240.893051	25.536631
252.057373	1113.267212
256.052338	23235.503906
258.064056	169.117523
266.036194	16120.700195
267.053986	60.621796
279.068512	28526.167969
279.090027	179.833023
280.058655	99.519028
281.032501	22.80352
284.046783	3817.187256
297.060272	53.592285
297.078979	36038.015625
298.263397	34.052807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223665
PEPMASS=410.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eniclobrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1
INCHI=InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3
INCHIAUX=VKNSAVOURPMBRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223665
SCANS=12182
29.348959	70.384224
39.018635	157.385956
41.034637	171.977615
55.050171	255.984436
57.067066	1217.308838
60.365131	87.330299
65.036057	2410.058594
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273.104095	825.038696
275.099335	72.002266
299.083893	54.173317
302.094727	1361.379395
303.09906	306.406219
309.091675	579.319214
310.098755	1704.854736
310.11377	115.906509
317.117645	495.735443
364.147675	335.180176
365.152771	105.591957
392.143127	700.897522
394.133789	61.762398
410.152191	5300.340332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223666
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1911882 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1
INCHI=InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
INCHIAUX=ZJFFPGMGWOEQLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223666
SCANS=12183
51.023731	135.655411
59.990509	99.451965
69.0448	532.7724
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100.009323	135.095718
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142.042694	1001.890869
180.03421	99.212395
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194.0495	107.285965
195.055023	89.744141
208.067642	90.13755
251.109451	68.370209
373.142029	435.826324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223667
PEPMASS=288.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)
INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223667
SCANS=12184
42.033897	708.865417
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235.109558	3686.311279
246.049835	84.457176
270.08017	2512.4021
289.093475	123.359283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223668
PEPMASS=364.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opipramol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
INCHI=InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
INCHIAUX=YNZFUWZUGRBMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223668
SCANS=12185
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172.029388	15.489655
172.088486	45.381203
172.098083	10.155488
173.160507	80.637489
178.079102	666.748291
180.078949	105.240173
191.073547	186.75853
193.088821	664.950562
204.08168	129.341431
205.089508	275.89975
206.096405	6536.291504
208.11174	66.113541
234.127563	1280.478882
364.238892	1449.515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223669
PEPMASS=286.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORM-10921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(C)CCCN2CCc3c(oc4ccccc34)C21
INCHI=InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3
INCHIAUX=OCUKPFWNSAAHRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223669
SCANS=12186
41.038994	137.745743
42.033894	121.873848
43.017979	213.981781
44.049526	1264.826538
45.034191	420.764832
55.054768	815.432251
56.04958	156.657059
58.065556	272.022888
59.049034	72.52401
65.036942	57.241764
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68.049942	471.944611
69.070389	125.105919
70.064873	251.633224
79.05394	401.329163
80.04863	347.351624
81.069984	537.24231
82.064873	652.353516
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85.064148	177.122437
88.075607	64.331223
91.054359	2059.85083
93.070084	225.270767
94.066177	322.175659
96.080948	927.611145
98.096527	435.68457
105.069748	379.515656
106.06501	110.241776
107.048851	168.056213
107.072746	73.626122
108.079178	402.114349
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110.081573	16.773476
110.096428	15546.149414
110.103363	226.188812
110.918434	15.724092
110.961456	10.21655
111.091591	69.563896
112.111725	111.080421
115.053848	2661.077881
115.075104	32.384502
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119.047691	133.605789
119.083626	69.029526
120.082039	64.351135
122.09626	254.44841
126.091995	67.652824
127.053978	782.414856
128.061676	1845.829712
129.069931	461.786285
131.049011	633.047424
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140.108322	243.325668
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143.084488	419.205536
144.059296	171.975723
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152.061142	105.450455
153.069855	303.523346
154.121979	30.049517
155.060059	313.632751
155.086395	51.588413
157.065521	358.983734
159.080795	504.365295
168.058792	155.174438
170.074066	137.161072
171.080215	1003.35791
175.074387	54.863647
181.064575	151.775925
185.096375	237.867004
186.091736	127.139778
188.107529	553.918396
192.13768	63.622543
196.107849	41.814957
197.098816	48.452805
198.091965	123.191566
199.110474	78.765015
202.126099	147.112686
210.090118	136.675873
210.104248	62.453411
211.106445	50.669582
212.108337	89.867485
214.123688	220.081253
224.110062	115.884354
225.115982	721.795166
226.124725	223.441879
238.123352	107.85482
239.129639	183.728745
240.138535	2136.57251
241.149811	76.819954
243.137497	95.673668
254.154236	3749.667725
254.165741	82.862694
254.176483	27.847931
257.685303	25.173462
286.170227	124.93605
286.180267	23639.046875
286.199341	78.989738
287.196747	17.339304
287.205353	27.472055
288.043488	14.949713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223670
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noxiptiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCON=C1c2ccccc2CCc2ccccc12
INCHI=InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3
INCHIAUX=GPTURHKXTUDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223670
SCANS=12187
42.034767	532.883606
42.038837	47.135559
44.049866	1208.024658
51.022953	91.893875
56.04987	310.763916
58.06522	2420.979004
58.072094	53.012825
59.071606	99.380013
70.065102	1426.822998
72.063293	31.746223
72.071587	24.393559
72.080818	14638.027344
72.090378	98.680489
72.097359	50.087154
77.03862	904.346985
86.059204	120.574455
88.075394	598.909668
91.053947	187.924057
101.03717	319.957458
101.041481	105.503067
102.048164	59.834251
103.053825	443.476532
105.070534	88.419609
116.046501	68.005318
117.056068	183.947876
128.049591	3496.348145
128.064346	49.458721
129.044006	339.676697
130.065659	223.866684
141.052948	57.860081
151.053818	220.037613
164.05925	48.788944
165.069031	149.528748
166.062988	96.073936
167.073074	289.760864
176.0625	129.431793
178.064102	92.560913
178.077789	8165.128418
178.089722	67.863571
179.073593	238.78833
179.085114	8733.066406
179.095718	28.473284
179.109528	77.152176
180.080368	107.250023
180.090805	258.506287
180.100494	49.030758
180.152237	11.565207
181.560089	10.920573
189.064316	26.028061
189.070801	46.384308
190.062881	102.410408
191.073853	1395.245483
191.08783	203.728012
204.080612	6087.623535
205.099411	42.213352
205.101761	25.094322
206.08696	64.760147
206.096191	22450.939453
206.117386	39.731758
206.795166	26.790094
207.213776	10.109866
207.241074	16.33474
209.115768	29.302238
220.113998	306.773224
250.122726	99.9366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223671
PEPMASS=480.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-609754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1
INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223671
SCANS=12188
41.025822	219.691772
42.034206	1852.398438
42.040051	122.410278
56.049625	688.993713
82.988777	100.11264
83.027168	19.543173
83.041008	192.923279
83.047386	118.521545
83.060143	47430.710938
83.071686	527.44519
83.076447	64.497208
83.325012	60.23959
83.634972	21.946119
83.873474	31.924854
84.056496	184.442886
110.999886	398.888123
112.996613	53.305374
129.010406	64.645706
138.99472	5159.291992
139.00676	196.160217
140.991714	1189.273193
286.086884	346.55603
398.093994	2290.157471
462.136169	97.555077
480.147125	8951.280273
480.168884	106.719658
482.183533	21.538612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223672
PEPMASS=409.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18106119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1
INCHI=InChI=1S/C15H9Br2NO3/c1-8-4-5-9-10(16)7-11(17)14(13(9)18-8)21-15(19)12-3-2-6-20-12/h2-7H,1H3
INCHIAUX=URLIZPDZFVXGSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223672
SCANS=12189
39.022293	100.0
51.022953	95.0
60.522064	11.0
67.017532	664.0
68.194443	117.0
72.983765	89.0
88.442032	153.0
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94.659599	60.0
94.844589	120.0
94.966988	23.0
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95.012642	37033.0
95.0224	475.739136
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95.551025	13.0
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95.652382	31.0
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95.763008	28.0
95.810661	22.0
95.866013	35.0
95.902924	26.0
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96.022926	111.0
96.104515	11.0
96.172272	27.0
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409.89093	137.0
409.918304	90.0
411.89859	65.0
1197.447388	11.0
1268.067627	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223673
PEPMASS=410.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eniclobrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1
INCHI=InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3
INCHIAUX=VKNSAVOURPMBRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223673
SCANS=12190
41.038857	100.343719
65.038269	485.014587
69.034081	246.496841
78.034782	95.427574
80.049576	742.228027
83.049248	312.620148
92.049446	24852.5625
92.059868	479.659119
92.069138	51.160095
92.888527	15.458071
93.063438	119.0
93.239288	13.511436
107.049187	261.09082
108.044434	44074.300781
108.057114	272.808746
108.95356	80.573082
109.021629	46.252235
109.063721	101.022217
110.059952	905.216125
120.080032	99.511436
125.015213	3830.440918
127.012085	761.92511
161.096649	55.831623
178.048264	83.381836
178.086273	51727.371094
178.101868	334.338257
178.224319	30.114353
178.273621	34.160095
178.736328	13.984753
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180.403168	31.961882
192.101532	3229.616699
193.109818	13629.448242
193.129517	42.15247
204.053391	97.977127
232.051971	286.268127
273.105988	173.336746
302.094604	379.593323
309.089783	154.839249
310.100006	381.309448
317.119324	280.946625
393.144409	72.945976
410.153748	1319.538452
410.179443	109.030495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223674
PEPMASS=354.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EO-1606 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1
INCHI=InChI=1S/C21H17ClFNO/c1-13-5-3-4-6-17(13)21(25)18-9-8-16(12-19(18)22)24-20-10-7-15(23)11-14(20)2/h3-12,24H,1-2H3
INCHIAUX=QIBLVZMAUUVSMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223674
SCANS=12191
26.36871	68.0
39.024258	123.0
43.017578	175.0
43.807144	139.0
52.162338	125.0
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63.021599	100.0
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216.052734	105.0
219.025131	2909.407959
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232.033752	90.0
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237.036667	78.0
238.042786	354.0
241.048157	126.0
243.115494	86.0
248.901962	58.0
262.042938	37563.0
262.061401	188.0
263.19043	47.0
263.328033	82.0
263.384125	48.0
263.401978	56.0
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263.753845	63.0
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266.659424	49.0
285.097626	115.0
303.108215	140.0
304.1138	80.0
318.130646	87.0
354.105774	2480.52124
354.143402	68.0
356.092255	68.0
460.08136	89.0
1112.509521	109.0
1162.13562	104.0
1162.837036	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223675
PEPMASS=431.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C20H24ClFN8/c1-30(2)10-9-24-20-23-8-7-17(28-20)25-11-14-3-5-15(6-4-14)12-26-18-16(22)13-27-19(21)29-18/h3-8,13H,9-12H2,1-2H3,(H,26,27,29)(H2,23,24,25,28)
INCHIAUX=WRMPABFSXCBMBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223675
SCANS=12192
70.065491	166.141113
72.080788	2685.075439
77.038292	206.492935
80.049881	172.622467
89.060509	37.11562
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103.054382	1364.131226
104.067932	49.113144
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119.073395	1022.801147
121.062393	123.696053
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137.08194	4841.740234
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157.991455	921.964905
239.129837	415.761719
250.054688	1708.63147
252.051834	309.719757
350.151672	782.804932
386.114227	173.97554
386.129211	18014.830078
386.150543	262.120636
387.103546	74.489494
387.19278	27.603506
387.376465	20.318562
388.246002	36.884846
431.186279	457.091125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223676
PEPMASS=311.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=873693-47-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12
INCHI=InChI=1S/C19H22N2S/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3
INCHIAUX=NANQRVOKMXDMNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223676
SCANS=12193
42.033695	223.732666
58.065197	9840.125977
58.069374	85.846817
58.073597	105.622353
78.03373	347.713593
78.054039	43.776321
79.055046	143.315353
106.064606	3065.971436
236.049332	77.943329
251.075134	310.039886
264.086761	22.758394
266.09967	2323.243408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223677
PEPMASS=513.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRM-115 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)
INCHIAUX=DZSMTMGGLVZZLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223677
SCANS=12194
41.040352	61.776409
55.054569	127.77977
56.049675	2415.544189
58.06509	456.07074
68.049911	355.466614
69.033562	101.562157
79.05529	66.603348
84.04438	560.687805
84.080788	1323.776855
84.091377	87.965363
86.059891	2534.337402
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96.047073	94.244118
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100.075401	87.816582
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106.065681	106.968285
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112.075691	147.228943
113.083824	569.850464
117.071297	164.382416
119.085548	1060.679443
119.093323	28.914793
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124.073845	201.761475
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126.090828	1540.390503
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128.018463	200.034439
128.061966	70.915176
129.069763	340.779694
132.044662	69.617485
132.056763	124.936005
135.079498	56.865738
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138.054489	609.616577
141.10173	77.501671
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145.063477	57.824936
146.106781	23.250036
147.080353	4391.415527
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149.096527	964.990845
149.99939	98.439674
150.052628	28.257744
159.082275	50.839127
162.052917	35.6562
162.057541	111.034676
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173.071793	107.676003
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178.034286	58.007351
179.00412	32.393974
180.010498	130.316772
185.0737	157.880585
187.074615	53.326931
190.08696	69.439323
190.121613	43.155888
192.138824	528.08252
197.093719	19.462652
204.103165	102.167801
206.063141	227.408752
214.122986	57.767124
231.076553	183.505005
231.150986	96.879547
232.134109	396.661957
233.080109	84.521065
233.088394	52.695225
233.097198	32.33326
234.150131	295.299744
247.145782	75.215492
249.160568	1297.737671
249.191071	91.262329
249.197647	602.541443
250.156097	29.980749
250.207825	41.312363
252.064606	40.812057
265.063141	53.01812
266.120697	328.220581
291.116455	3651.692627
309.12262	106.599312
316.23877	1136.00415
317.222748	3051.105713
334.24881	3114.767822
337.112976	53.972492
343.111542	51.819904
369.182892	31.204464
375.763977	16.85914
376.164246	63.744354
376.205536	6915.029785
377.325409	26.026432
394.178375	754.533936
411.145599	30.214281
428.165192	492.599579
479.266357	4293.543457
480.25061	43.554832
481.279877	51.004723
513.254028	550.940857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223678
PEPMASS=465.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1
INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3
INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223678
SCANS=12195
42.034355	82.318924
43.019455	289.615845
44.048981	62.057232
55.018063	75.409821
56.049229	457.299194
70.028389	90.024704
86.060593	159.062851
123.055717	118.759445
127.035278	3262.060059
129.025894	119.188683
134.041595	357.175507
145.025177	565.283325
147.016083	47.391697
149.035034	65.728416
151.035477	677.234741
154.046188	3268.179199
157.021896	255.779221
163.048767	69.029228
171.041321	1232.34314
171.05217	76.902077
171.070129	40.405499
174.052505	15602.464844
174.067764	73.462669
174.076904	28.945967
177.027756	1009.640015
189.052216	64.662262
190.059967	373.058716
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199.037567	149.204666
214.047607	92.713409
216.039032	535.974304
218.053818	7311.664062
233.064407	414.312347
236.063278	760.462708
240.061935	125.051109
242.053848	20.450481
248.065323	296.577026
250.079803	1921.468994
260.064056	12686.119141
260.080872	93.971436
260.971558	26.481165
261.055695	147.208069
276.056458	382.83194
278.075409	1754.010376
292.09082	3669.803955
292.102661	125.40345
293.088257	277.803589
345.049866	76.817574
362.071869	92.332962
416.082306	3768.572998
416.103607	58.385838
433.110504	405.925964
434.09433	1419.627563
448.106567	323.74295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223679
PEPMASS=515.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W385HS2JPV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1
INCHI=InChI=1S/C26H30N2O5S2/c29-23-10-9-21(25-24(23)28-26(30)34-25)11-14-27-13-4-17-35(31,32)18-16-33-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)
INCHIAUX=AAZOUMYVCNRDMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223679
SCANS=12196
43.01878	22.949352
43.05368	68.360176
45.033623	86.316559
45.039742	50.854679
61.010563	40.74791
73.0131	57.845997
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107.015518	1030.367554
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127.05188	75.286629
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155.085526	27036.621094
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156.317719	25.711645
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165.069016	84.345993
166.073074	25.959789
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180.095779	70.421967
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185.093216	27.357742
192.009674	47.933071
194.027832	188.486084
195.116455	2582.007568
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197.098129	31.623392
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220.041718	60.262775
259.076355	58.550877
287.114044	127.82653
305.12027	3529.275879
307.113678	35.888702
314.121643	55.51947
315.125366	127.343307
330.049805	102.870712
331.051849	22.452515
498.139526	134.270126
515.160522	18.428337
515.168701	156.286087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223681
PEPMASS=384.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15276018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1
INCHI=InChI=1S/C19H25N7O2/c1-4-28-15-11-21-19(22-12-15)20-10-14-9-16-13(2)24-25(3)18(16)23-17(14)26-5-7-27-8-6-26/h9,11-12H,4-8,10H2,1-3H3,(H,20,21,22)
INCHIAUX=XMGPQSFXHUQCHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223681
SCANS=12198
35.226032	35.944267
42.034359	197.109833
52.017941	25.997679
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65.038239	73.6567
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213.111404	70.05584
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246.588104	28.43223
246.674423	19.08186
246.862259	25.015903
247.084076	26.220507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223682
PEPMASS=513.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taladegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
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INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223682
SCANS=12199
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155.060852	89.527122
169.075775	58.33157
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191.011795	1373.77771
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513.166199	54.038631
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513.236938	41.989586
513.243652	15.410119
513.792358	13.485888
514.19873	16.175783
515.214294	44.238262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223683
PEPMASS=535.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taladegib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223683
SCANS=12200
123.079712	14.527763
535.162781	39.333984
535.185974	664.061157
535.210327	20.981859
536.174988	17.481592
536.191223	47.871849
536.198853	26.044504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223684
PEPMASS=367.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y-27152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O
INCHI=InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3
INCHIAUX=RHFUXPCCELGMFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223684
SCANS=12201
43.018242	1031.103271
58.030025	73.051193
59.049255	2412.516113
65.037987	148.927994
77.038406	230.104385
79.054672	155.791916
88.039772	135.995071
91.054001	10969.936523
91.063118	199.549164
104.048813	171.670227
105.069534	136.051468
116.048698	165.315994
132.044479	719.672241
142.065094	45.113102
144.044556	1064.76416
156.043015	66.947327
160.056442	25.776804
160.075745	5690.15625
160.085068	143.614807
160.092026	123.897728
166.085739	181.674744
184.076172	48.112106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223685
PEPMASS=453.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223685
SCANS=12202
57.656147	92.0
113.021286	125.0
115.055717	201.0
117.069214	63.0
127.055	57.0
130.064499	85.0
133.059006	262.0
141.014069	3091.250977
142.070724	56.0
142.080078	69.0
146.095627	135.0
146.101318	113.0
147.078735	78.0
148.10144	63.0
158.039383	129.0
158.096649	97.0
168.082062	100.0
182.090515	44.0
198.102676	184.0
208.057373	139.0
209.105316	60.0
210.035248	61.0
210.101257	124.0
212.116257	31.0
214.097214	121.0
220.090637	81.0
224.107712	181.0
224.121414	767.260071
224.127518	250.78511
227.001358	34.0
236.053528	97.0
236.117706	2293.0
236.770752	51.0
237.130981	88.0
264.111053	99.0
264.172333	11.0
268.07959	62.0
296.132568	187.0
296.139374	129.0
326.116302	93.0
335.678406	77.0
336.487488	35.0
364.125977	79.0
374.195648	125.0
393.150146	164.0
453.172089	591.530884
453.187836	205.0
453.418549	114.0
454.787415	22.0
455.021912	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223686
PEPMASS=516.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1
INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29)
INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223686
SCANS=12203
43.018608	81.245682
61.012516	77.620819
77.038712	626.063538
91.053917	2420.871826
93.069725	1510.149414
95.048851	70.299873
103.053993	1638.766235
105.070908	207.444214
107.049187	2203.229736
116.062637	223.11171
117.069466	861.532471
119.087357	87.220741
121.032211	106.445358
121.064507	24323.441406
121.075783	261.83429
123.044136	128.06517
129.069946	740.645935
131.050339	377.738098
131.085464	5400.763672
133.064011	145.924744
137.042786	42.846027
143.085342	149.456604
145.064377	570.61145
151.022369	70.702126
155.085953	1506.463745
157.064362	282.190765
163.057846	619.388
165.036804	8616.925781
165.050369	110.948601
167.032806	174.387238
174.0914	554.71283
175.055191	68.726646
177.073456	223.050491
179.052872	713.762878
189.073288	2464.471924
191.067535	69.048592
221.096619	469.723755
221.134659	34.626583
223.111176	380.806396
234.105209	30.921137
237.128601	108.640144
249.127045	5213.107422
283.11499	2677.162842
285.106781	33.109283
317.084564	71.689728
319.095856	64.423737
363.07428	225.084351
377.08606	244.055954
437.143005	165.869537
471.129028	86.097572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223688
PEPMASS=538.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162809 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1
INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29)
INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223688
SCANS=12205
67.002625	318.631012
111.984215	242.968582
112.990753	1002.44458
199.096527	1688.253052
233.047928	282.039368
263.10376	299.198486
306.110474	427.337067
307.11792	1123.972168
339.092651	76.329308
351.113007	48.89679
351.12674	1370.407593
459.148102	2917.670166
538.132019	3031.595703
538.168823	69.830582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223689
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=SMSVGOBFZHFCBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223689
SCANS=12206
38.015388	93.273781
39.023418	371.117554
41.039196	812.080627
41.04723	39.955482
43.054077	263.106476
44.357319	123.115852
46.969227	94.583504
53.038483	232.703171
55.054214	39451.074219
55.063137	494.021454
55.151375	15.003375
55.269955	84.315422
55.274315	34.043404
55.474003	15.025012
55.954952	25.230261
56.31427	27.784002
56.540928	27.914881
57.276276	10.711941
64.979286	446.867065
67.054718	242.090073
69.069313	75.119736
79.054596	314.31842
80.975067	456.705322
81.069611	1348.210693
82.989594	770.079956
83.049973	52.467777
83.075912	51.401752
83.085564	26711.949219
83.092285	342.640472
83.096245	181.576263
83.754486	15.595907
83.801941	14.038547
83.811142	20.799103
83.844429	31.449537
83.946075	18.137602
86.999916	141.079605
90.99456	180.932587
95.050705	133.540054
95.997871	186.119171
98.98497	70.69574
101.014984	118.747047
105.009636	2119.671387
105.031212	18.442068
108.056862	74.011108
109.004517	960.982544
111.019684	105.221336
111.035316	176.084061
119.025146	179.765457
123.020432	12842.423828
123.031631	122.738838
123.045448	49.451057
123.722343	10.833179
129.045853	1213.632446
133.063217	49.050335
137.035797	416.630951
142.041672	96.133881
147.057236	3090.365479
147.071106	25.466837
147.079529	36.171436
165.059845	73.855347
165.067535	37894.296875
165.082047	268.270905
165.439346	15.175858
165.810028	22.210163
166.420563	25.579336
167.036285	26.734015
193.09877	5690.093262
221.129959	1032.09314
335.1474	46.119057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223690
PEPMASS=373.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1911882 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCCNCc1cc2c(cc1)OCO2)c1nc(-n2ccnc2)ns1
INCHI=InChI=1S/C17H20N6O2S/c1-22(17-20-16(21-26-17)23-8-6-19-11-23)7-2-5-18-10-13-3-4-14-15(9-13)25-12-24-14/h3-4,6,8-9,11,18H,2,5,7,10,12H2,1H3
INCHIAUX=ZJFFPGMGWOEQLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223690
SCANS=12207
29.702124	100.0
38.625267	55.0
40.479156	77.0
40.759434	115.0
44.048992	129.0
45.146084	75.0
51.022858	404.0
69.044785	877.0
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72.999184	79.0
73.012604	159.0
77.038551	2080.0
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97.076317	123.0
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100.009003	922.0
101.19986	151.0
102.037399	85.0
103.80442	77.0
105.032883	1608.0
106.228294	65.0
107.049385	330.0
113.004036	591.0
119.610886	105.0
124.085373	49.0
124.246376	125.0
126.015564	133.0
134.937775	80.0
135.018066	123.0
135.043976	32690.0
135.059067	636.421387
135.069168	33.0
135.12941	25.0
135.465546	25.0
135.624634	26.0
135.853363	28.0
135.888153	46.0
135.946747	27.0
135.961395	21.0
135.992523	25.0
136.03833	24.0
136.724304	49.0
136.748184	23.0
136.832672	25.0
137.069778	26.0
137.621979	22.0
139.068436	99.0
140.027649	104.0
141.020004	116.0
141.034027	147.0
142.042786	1273.771118
143.06218	141.0
145.312073	11.0
152.016037	254.0
155.051926	91.0
156.001877	52.0
156.628296	22.0
181.040268	254.0
182.049133	1111.272827
183.451004	26.0
183.510574	38.0
183.964035	48.0
194.049744	201.0
222.079865	120.0
223.085083	68.0
251.105865	212.0
253.101822	80.0
284.207062	22.0
373.14502	560.900024
374.138062	64.0
1290.992432	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223691
PEPMASS=288.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)
INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223691
SCANS=12208
44.049706	3107.766113
50.015491	234.345062
51.023228	907.592773
53.038483	81.994514
70.976669	93.961563
71.033745	75.665482
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71.060371	50091.355469
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71.409431	10.405916
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71.801323	26.821718
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72.057144	219.313477
72.168991	18.369749
75.022194	99.360817
78.022186	175.27449
78.033707	61760.707031
78.04409	1002.054321
78.126114	31.384638
78.47744	12.690138
78.756172	44.745815
79.030594	161.429489
80.049187	2626.49585
80.056709	21.669224
92.049225	280.92868
96.044342	6138.084473
105.044395	128.508759
106.02861	6572.692383
106.041901	10.976025
110.999161	734.71936
117.05687	144.409775
124.039505	1037.8396
125.014557	761.773743
130.064499	117.032372
131.070999	161.646835
138.99408	4285.493652
139.004425	1037.251465
139.05217	56.341114
140.990875	397.417145
148.087524	67.919136
158.083481	1410.290771
167.072037	2772.023682
167.086121	79.902649
192.047897	42.856705
193.052841	297.147797
202.041718	672.827942
206.079315	69.102028
207.091156	45.955582
209.045471	361.802155
218.036453	5894.528809
220.032684	212.012146
220.086533	74.965057
224.09494	85.73201
231.071533	90.722328
234.102631	1958.411987
235.110153	2210.991211
242.046143	13.207865
270.077606	995.190186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223692
PEPMASS=364.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opipramol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
INCHI=InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
INCHIAUX=YNZFUWZUGRBMHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223692
SCANS=12209
42.034039	780.954956
43.056297	43.040634
44.050034	128.066391
45.033726	562.729187
48.51123	65.84494
55.055138	36.425488
56.049442	1467.228271
58.065472	1299.118896
60.081295	45.214401
68.050529	75.930267
69.045692	57.200108
70.065102	16221.933594
70.074989	145.360214
70.682388	15.781826
70.885773	15.528466
70.896011	23.393692
71.062271	158.043091
72.044937	376.676025
72.080917	302.68866
82.065155	481.726868
83.060478	251.083496
84.080673	750.108948
86.05999	388.480499
86.096107	153.928833
88.075027	189.836258
94.064651	49.419033
96.081779	80.188126
97.076012	1984.54541
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98.05735	104.73349
98.075027	67.476036
98.083878	10737.995117
98.091179	56.027824
98.096527	1427.171753
98.10582	41.356743
98.945259	23.625809
99.079994	152.591675
99.09333	169.863373
100.060242	21.522305
100.067154	83.032059
100.075615	19428.833984
100.676323	36.573429
101.037834	48.970455
101.072227	82.790459
102.08976	52.268524
110.083694	63.518005
110.095543	73.982262
111.090424	37.029278
112.074661	80.536278
112.099724	758.358582
125.107719	119.098083
126.112679	74.649208
127.113548	53.847794
128.049286	344.102905
128.09433	1871.925659
128.101669	119.094101
141.102219	229.153152
141.138443	87.040031
142.109146	102.378304
143.06749	24.56592
143.103592	89.662315
143.118149	23233.574219
143.130661	307.359009
143.162064	17.843903
143.723541	11.100451
143.842499	10.788419
144.285843	17.565388
144.381119	16.600319
144.467331	21.122047
171.12851	42.075043
171.14946	30662.095703
171.165024	146.905823
171.404602	20.448555
171.747116	26.410116
171.943512	25.917406
172.14473	274.815674
172.162109	24.915859
172.265671	11.523831
172.305542	12.556468
172.407425	35.895527
172.845932	10.57877
178.072845	40.314659
178.078278	439.039703
180.077911	40.166286
191.074036	24.499773
192.080521	122.812225
193.088654	497.532288
193.097366	29.35228
204.0802	164.878952
205.080582	30.784557
206.096542	6231.173828
206.113571	49.826065
219.103424	49.985256
234.128647	1780.222046
364.239136	1557.35437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223693
PEPMASS=286.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ORM-10921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1(C)CCCN2CCc3c(oc4ccccc34)C21
INCHI=InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3
INCHIAUX=OCUKPFWNSAAHRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223693
SCANS=12210
39.026615	63.75449
42.034264	301.194336
43.01783	157.610153
44.04969	1309.963013
44.1036	45.369881
45.033794	584.388367
55.042088	50.127117
55.054356	1117.25
56.049931	251.363815
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68.049599	410.603699
70.06414	165.216156
71.0513	25.28969
77.039131	235.85524
79.05407	287.976074
80.048508	442.867828
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81.069504	468.510162
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85.06469	285.63327
88.075974	65.656952
91.054306	1664.224243
92.049911	56.621166
93.069809	501.049957
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103.054649	178.053329
105.032181	71.158119
105.069	285.818115
107.049026	201.532211
108.080582	359.281281
110.065483	68.123077
110.096329	16648.273438
110.107536	170.874084
112.054581	20.522251
112.112411	194.377045
115.054062	2683.733398
115.059006	74.133026
116.06221	314.882721
117.069885	4627.349609
117.077988	109.457985
117.08252	64.280952
118.080627	37.743469
119.048943	93.01017
122.096931	177.485657
127.055092	601.116943
128.061295	1489.688232
128.077057	66.99366
128.107498	50.36721
129.069656	487.443359
131.048706	1106.510376
131.084061	142.471588
134.096191	74.8908
141.068085	59.711002
141.073563	81.136162
142.074127	126.832176
143.085388	871.330322
144.05661	268.856781
145.034607	59.035019
145.05011	22.848848
145.064743	13346.378906
145.080124	52.90258
152.063385	179.761658
153.070343	213.049805
154.118942	63.392139
155.060547	231.926193
155.124283	70.066437
157.065308	566.330688
157.10112	50.300613
158.073669	108.712296
159.079147	426.865509
167.085052	108.142632
169.064926	307.600372
171.080551	1337.577271
172.074463	251.833801
181.063538	197.539536
183.07991	271.27832
185.095734	113.709824
188.105896	310.829651
192.138702	67.814651
195.079102	142.129181
199.112259	121.340302
208.085693	58.642323
209.117203	50.627041
211.108612	240.066864
214.120651	164.613403
223.111084	140.331909
225.113434	745.936768
225.130127	29.081356
237.127747	143.551041
239.130234	356.684082
240.138504	1807.756226
240.165024	45.876369
241.147888	152.183899
254.154068	4185.387695
286.004486	18.270483
286.11499	22.12599
286.180328	23677.548828
286.202942	69.703636
287.088837	28.40349
287.204254	50.353523
287.326721	27.930666
287.781158	16.184202
287.957428	24.562349
288.293945	19.185448
288.304596	19.437365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223694
PEPMASS=295.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Noxiptiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCON=C1c2ccccc2CCc2ccccc12
INCHI=InChI=1S/C19H22N2O/c1-21(2)13-14-22-20-19-17-9-5-3-7-15(17)11-12-16-8-4-6-10-18(16)19/h3-10H,11-14H2,1-2H3
INCHIAUX=GPTURHKXTUDRPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223694
SCANS=12211
42.033928	500.14563
44.049633	1190.652954
44.053162	17.843002
51.023525	100.266426
56.04977	313.373535
58.065285	2358.008789
59.074684	147.365234
70.065056	1691.844482
72.069878	51.349438
72.080688	15443.789062
72.090286	168.431381
72.657028	28.759245
72.793541	12.555624
72.804733	41.036575
73.381653	42.778362
74.017654	13.402954
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78.034485	23.974022
88.075699	487.356232
88.079315	119.519287
91.055962	84.88549
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101.03849	438.966827
103.055046	314.96759
104.04882	86.307228
105.043968	68.342628
116.049507	19.866367
117.058029	173.504974
119.051094	65.566185
128.04953	3812.44165
129.045197	230.113937
130.064926	129.039032
146.059448	119.917
147.064438	18.021894
151.053818	111.559303
152.055618	26.427475
152.060577	57.350906
153.067947	60.874783
164.062988	103.142189
165.069611	136.364594
166.063065	55.018482
167.072708	485.128174
167.084824	13.79819
176.061935	90.333549
177.068787	491.845398
178.04213	17.325111
178.065308	138.99231
178.077759	9068.134766
178.086578	77.50222
178.098953	26.048008
178.158096	33.836796
180.032791	27.667149
180.081696	282.424622
189.068436	64.580803
191.072525	1345.473022
191.085419	208.710968
193.091873	64.681175
203.072113	71.581848
204.080795	6073.358398
204.09642	98.211327
205.105453	30.325449
206.064148	76.913902
206.096664	25313.3125
206.113449	244.06102
206.31308	40.032749
207.263779	22.885536
207.29892	25.657896
208.103088	15.959459
208.111572	380.398071
208.11824	23.694273
220.112015	290.640015
250.122208	221.473587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223695
PEPMASS=480.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-609754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(-c2cc(=O)n(C)c3c2cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc3)ccc1
INCHI=InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
INCHIAUX=JAHDAIPFBPPQHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223695
SCANS=12212
42.033665	111.0
56.037907	113.0
83.046432	22.0
83.0597	1359.0
84.07151	111.0
84.739594	28.0
110.997742	83.0
130.010162	15.0
138.99382	171.0
401.094635	49.0
480.147186	85.777779
481.153961	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223696
PEPMASS=409.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18106119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccco1
INCHI=InChI=1S/C15H9Br2NO3/c1-8-4-5-9-10(16)7-11(17)14(13(9)18-8)21-15(19)12-3-2-6-20-12/h2-7H,1H3
INCHIAUX=URLIZPDZFVXGSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223696
SCANS=12213
22.524012	104.0
36.210297	48.0
37.008537	113.0
39.02351	521.0
46.234238	125.0
51.023376	91.0
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67.017387	947.0
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95.00029	339.0
95.01284	118864.0
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95.911484	25.0
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95.933022	37.0
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96.099236	24.0
96.136192	39.0
96.157753	35.0
96.200874	49.0
96.234772	37.0
96.273293	13.0
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96.370407	26.0
96.547798	21.0
96.801056	62.0
96.977295	37.0
99.920967	32.0
102.59024	25.0
302.994446	39.0
409.900146	147.0
409.940765	96.0
411.900513	167.0
411.914734	80.0
413.899811	65.0
1198.70459	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223697
PEPMASS=354.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EO-1606 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2cc(Cl)c(C(=O)c3ccccc3C)cc2)ccc(F)c1
INCHI=InChI=1S/C21H17ClFNO/c1-13-5-3-4-6-17(13)21(25)18-9-8-16(12-19(18)22)24-20-10-7-15(23)11-14(20)2/h3-12,24H,1-2H3
INCHIAUX=QIBLVZMAUUVSMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223697
SCANS=12214
63.995697	155.444199
65.038559	1510.350952
72.984169	281.704163
81.069565	132.506348
81.080185	25.303284
91.054031	32213.167969
91.06575	226.915085
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107.046555	95.543114
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119.049149	17249.917969
119.060204	767.154541
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135.046524	488.049133
171.058273	94.404816
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184.056564	953.4823
184.064713	134.217056
198.071503	1859.228516
199.079285	5886.597168
203.071335	106.101532
219.024902	2689.243896
220.022339	128.49234
233.041672	418.452972
238.040848	259.050751
256.050079	79.861702
262.04248	28053.210938
262.063385	177.648865
262.071411	53.890308
318.116547	58.468273
354.104736	2387.133789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223698
PEPMASS=431.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C20H24ClFN8/c1-30(2)10-9-24-20-23-8-7-17(28-20)25-11-14-3-5-15(6-4-14)12-26-18-16(22)13-27-19(21)29-18/h3-8,13H,9-12H2,1-2H3,(H,26,27,29)(H2,23,24,25,28)
INCHIAUX=WRMPABFSXCBMBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223698
SCANS=12215
42.034058	80.024483
44.049648	248.796204
65.037949	70.131775
69.044991	130.671448
70.06514	242.161545
72.080551	3106.269531
72.089958	98.657196
77.038025	296.890594
91.053329	404.749878
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103.053818	2204.464355
104.0494	102.775963
111.064995	178.309952
113.0121	107.099136
118.065132	356.858276
119.073395	1164.287842
120.056137	90.307999
121.062805	101.35482
124.075722	65.766365
129.068909	141.643143
130.980667	526.149658
130.99118	89.001892
132.978195	112.848427
135.06636	153.380844
136.074097	1226.378784
136.080765	169.957611
137.081635	4904.561523
138.077026	44.604458
148.00705	171.414017
157.990875	330.167694
159.989639	59.556755
187.065369	60.402222
194.071701	55.99007
210.032471	59.931633
213.113098	64.621826
230.047089	96.768021
239.128128	751.764587
250.05481	2330.072021
350.151764	796.180237
385.11142	86.681564
386.050842	38.43639
386.129089	21717.171875
386.151154	285.256622
387.313995	18.590839
388.011536	24.735622
388.748871	16.060814
431.187897	614.766968
433.20047	13.090577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223699
PEPMASS=311.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=873693-47-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccccn1)c1c(CCN(C)C)sc2ccccc12
INCHI=InChI=1S/C19H22N2S/c1-14(16-9-6-7-12-20-16)19-15-8-4-5-10-17(15)22-18(19)11-13-21(2)3/h4-10,12,14H,11,13H2,1-3H3
INCHIAUX=NANQRVOKMXDMNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223699
SCANS=12216
42.034233	169.796082
58.065212	9817.057617
58.074413	99.119164
78.033386	448.280029
80.049545	160.15889
106.065422	2574.444336
117.056702	98.402519
236.050995	131.068527
251.074844	220.646149
266.101318	945.173157
267.099091	206.88913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223700
PEPMASS=513.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRM-115 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCNC(=S)Nc1cc2c(cc1)OCO2)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C27H36N4O4S/c32-26(9-5-12-29-27(36)30-22-10-11-24-25(18-22)35-20-34-24)28-13-6-16-33-23-8-4-7-21(17-23)19-31-14-2-1-3-15-31/h4,7-8,10-11,17-18H,1-3,5-6,9,12-16,19-20H2,(H,28,32)(H2,29,30,36)
INCHIAUX=DZSMTMGGLVZZLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223700
SCANS=12217
56.049843	844.901917
56.052677	244.098099
68.051666	254.0
71.049171	195.0
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113.084114	140.0
119.085693	286.0
121.064934	632.375305
121.075394	14.0
126.09111	346.0
128.013962	47.0
138.054153	192.0
147.080582	1477.447266
148.372421	62.0
149.095963	325.0
174.075668	24.0
175.048889	86.0
192.697052	11.0
196.080215	118.0
206.063538	87.0
215.106781	85.0
225.875931	11.0
231.077347	127.0
231.151352	110.0
232.140991	76.0
248.334503	72.0
249.055267	23.0
249.16037	206.482147
249.194092	91.0
249.643051	24.0
251.888916	11.0
265.066254	75.0
267.123566	53.0
291.114105	727.0
317.223145	1125.28772
318.209015	22.0
334.248444	661.993713
334.278503	97.0
340.747528	11.0
343.114471	106.0
359.141235	97.0
376.179291	85.0
376.204132	1931.931519
394.176392	91.0
429.171539	91.0
479.267456	1175.68689
479.291962	105.0
513.252502	294.0
514.264771	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223701
PEPMASS=465.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(r)-7-[3-amino-4-(2,4,5-trifluoro-phenyl)-butyryl]-3-trifluoromethyl-5,6,7,8-tetrahydro-imidazo[1,5-a]pyrazine-1-carboxylic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223701
SCANS=12218
43.017921	587.98761
55.018513	192.047745
56.049656	464.697876
70.02916	168.684036
86.061264	369.429596
94.053192	46.786026
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127.035492	4740.325195
127.055397	108.724884
134.039719	280.607971
145.025696	1365.084839
149.033463	299.939575
151.035248	569.23999
153.038254	167.22142
154.045715	5622.011719
157.021729	345.642853
163.047714	323.433044
169.0271	73.741074
171.041733	1345.881348
174.052383	21790.957031
174.069778	151.491562
174.272049	14.855252
175.034348	67.647057
177.02652	2252.877197
189.051117	54.582397
190.058609	506.764313
191.043121	222.872864
191.051804	173.412323
199.036011	189.449783
214.0495	368.69931
216.035904	491.843933
216.063812	45.539291
218.043274	95.371468
218.053604	10415.491211
218.071854	142.67012
233.059036	184.118469
233.066498	209.414032
234.051804	41.813114
235.080139	67.161987
236.065033	891.072266
240.063004	296.432831
242.055908	95.75602
248.064117	130.689301
250.079086	3447.125488
250.09613	107.999901
260.052979	58.146122
260.063995	20199.876953
260.086823	124.254524
260.09549	19.343592
263.391479	35.710331
276.060181	780.076721
278.074097	2661.536133
284.069397	72.87117
292.090454	7655.618164
292.105469	90.018257
293.194733	15.290875
345.046997	111.00148
362.07309	114.840157
374.074493	125.8731
388.090302	148.591888
416.082764	6021.337402
416.103943	162.383789
433.110626	973.638123
434.093109	1318.923462
448.096985	47.617733
448.10672	357.669464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223703
PEPMASS=515.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=W385HS2JPV [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCOCCc3cccc4ccccc34)c2s1
INCHI=InChI=1S/C26H30N2O5S2/c29-23-10-9-21(25-24(23)28-26(30)34-25)11-14-27-13-4-17-35(31,32)18-16-33-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10,27,29H,4,11-18H2,(H,28,30)
INCHIAUX=AAZOUMYVCNRDMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223703
SCANS=12220
43.054615	83.952431
77.005508	291.857574
77.038429	189.38945
89.005592	172.582367
92.99939	336.436401
107.016144	2400.997314
109.013474	53.077061
115.054024	330.264618
117.068176	70.504494
127.054153	202.047211
128.062225	128.750473
129.069794	584.329285
133.031891	80.130531
141.070206	92.560257
143.085114	322.814545
145.066254	42.101089
150.028015	63.09222
151.042191	1388.799438
152.062973	238.46257
153.039459	64.569611
153.07019	2408.392334
154.990463	14.687988
155.061249	152.142853
155.085281	51197.621094
155.098175	281.956482
155.104172	34.548519
155.183746	32.700851
155.44722	37.923378
155.616226	27.424467
155.766571	21.358225
156.025421	30.430424
156.037933	15.624128
156.054764	54.049831
156.195404	13.027346
156.207077	19.237406
156.293213	10.710731
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156.856384	19.689211
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167.050308	11.441339
167.085236	1362.51416
167.09462	117.79747
171.083939	52.65316
171.117401	37.67461
177.035706	57.073975
179.085907	106.744766
180.092926	26.099543
181.101089	2374.184082
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185.096924	143.606583
194.02597	76.460175
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196.126572	158.882965
220.043228	133.956512
222.138367	49.218452
243.083282	29.246868
259.078583	57.246811
287.112518	130.520599
305.107422	143.688812
305.120514	5978.133789
305.135345	48.26907
307.120483	60.40395
315.126038	48.72187
330.043976	147.275238
330.05014	63.719002
498.143616	148.179337
499.145935	95.421768
500.144714	49.490341
515.159668	20.748213
515.170105	109.413071
516.169861	92.000694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223704
PEPMASS=384.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15276018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cnc(NCc2cc3c(nc2N2CCOCC2)n(C)nc3C)nc1
INCHI=InChI=1S/C19H25N7O2/c1-4-28-15-11-21-19(22-12-15)20-10-14-9-16-13(2)24-25(3)18(16)23-17(14)26-5-7-27-8-6-26/h9,11-12H,4-8,10H2,1-3H3,(H,20,21,22)
INCHIAUX=XMGPQSFXHUQCHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223704
SCANS=12221
42.034737	135.154221
43.018883	47.023796
56.049583	411.08551
57.032784	37.769272
65.038498	144.853104
66.034767	40.242771
67.029297	79.391266
68.04969	971.109375
69.032875	45.900177
69.043648	24.289436
70.028854	132.439301
78.03521	66.815758
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84.044693	154.765823
85.052269	1701.399902
89.036964	33.503059
92.049309	612.542969
92.055389	35.541538
93.038445	26.023249
104.048775	92.031021
105.043472	56.242455
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108.081703	41.826672
116.049408	84.487244
117.044434	124.403084
118.052208	46.893517
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132.05249	44.382122
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187.09758	1018.92511
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188.117065	155.220001
189.113419	6632.749512
189.126144	87.466576
189.133759	41.146706
190.107483	109.425255
190.124969	46.425961
198.103668	56.527241
199.097824	384.591858
199.109238	28.94931
201.113373	1761.101929
202.098312	94.168648
203.129868	330.526459
204.113571	106.185791
213.114426	111.42411
215.129364	820.621338
216.124832	43.245831
217.108444	3287.330322
217.144348	3490.281982
217.161789	57.256359
218.106277	76.368591
227.127701	253.761703
233.14006	1366.838745
233.162781	15.060689
245.045166	16.152975
245.103821	33.186855
245.121262	92.028816
245.130463	34.41428
245.139618	26726.986328
245.158432	138.077621
245.16478	13.945704
245.308197	12.918698
246.066544	39.361786
246.132446	173.77562
246.404877	14.195109
246.556244	10.662926
246.799866	17.802048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223705
PEPMASS=513.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taladegib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)c1c(C(F)(F)F)cc(F)cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
INCHI=InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
INCHIAUX=SZBGQDXLNMELTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223705
SCANS=12222
54.033909	33.021664
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56.049664	36.951317
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107.048965	13.939089
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110.071098	987.956299
116.04924	150.079315
128.050629	37.427124
129.044479	245.383804
155.059814	89.095711
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167.075119	11.764606
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181.076248	26.320646
182.037521	31.971951
182.073471	90.005081
182.086685	24.989801
191.011734	1794.260376
191.021927	23.136435
194.070847	36.382771
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202.048874	19.27405
204.045166	28.612053
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210.095001	40.841576
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226.108826	33.15432
237.115723	12.909313
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239.1064	173.025772
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264.125061	967.472046
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288.099792	491.149048
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513.180115	60.059914
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514.286072	17.963604
514.841858	23.566883
515.214111	28.823776
515.740906	12.617853
516.304016	24.041027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223707
PEPMASS=367.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Y-27152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(OCc1ccccc1)C1c2c(ccc(C#N)c2)OC(C)(C)C1O
INCHI=InChI=1S/C21H22N2O4/c1-14(24)23(26-13-15-7-5-4-6-8-15)19-17-11-16(12-22)9-10-18(17)27-21(2,3)20(19)25/h4-11,19-20,25H,13H2,1-3H3
INCHIAUX=RHFUXPCCELGMFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223707
SCANS=12224
28.14802	90.0
33.698914	24.0
43.018112	1467.0
46.392426	123.0
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104.047791	121.0
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161.40123	12.0
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166.086197	327.0
172.077042	199.0
178.087509	122.0
1150.909058	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223708
PEPMASS=491.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162779 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223708
SCANS=12225
38.963566	333.41507
40.961742	58.127834
121.102966	26.92013
489.337952	20.49436
491.31604	42.372726
491.323547	18.065847
493.243317	48.784271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223710
PEPMASS=453.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162779 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H22F2N4O3/c1-30(24-27-14-5-15-28-24)17-12-10-16(11-13-17)6-3-9-20(23(32)33-2)29-22(31)21-18(25)7-4-8-19(21)26/h3-8,10-15,20H,9H2,1-2H3,(H,29,31)
INCHIAUX=LIRPAOVCJCZPFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223710
SCANS=12227
54.034397	44.267773
56.049664	53.605236
68.049232	109.145912
79.02951	134.884079
80.037758	141.0439
81.044998	417.075134
83.060745	67.138016
91.054108	411.224518
93.045235	70.482422
96.054535	118.325539
97.040718	66.211281
103.053688	104.981995
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236.132385	48.616756
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242.128571	311.151459
250.121902	64.065819
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296.139221	2859.686523
326.109222	103.9366
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350.107025	47.00449
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375.140808	181.957626
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393.139374	136.810608
393.152557	3251.495117
421.146362	105.506813
422.152313	58.362976
435.164734	64.213081
436.143188	48.988453
453.17392	9542.354492
453.195007	71.084671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223711
PEPMASS=516.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(SCCc3ccc(O)cc3)C(N)=O)cc2)cc1
INCHI=InChI=1S/C26H29NO6S2/c1-35(30,31)33-24-12-10-23(11-13-24)32-16-14-19-2-4-21(5-3-19)18-25(26(27)29)34-17-15-20-6-8-22(28)9-7-20/h2-13,25,28H,14-18H2,1H3,(H2,27,29)
INCHIAUX=IQHFJDOCYUJLFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223711
SCANS=12228
61.010696	236.650452
77.0383	1643.312012
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121.06469	34231.160156
121.077354	311.875458
121.799026	19.504389
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189.072525	3383.279785
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234.1035	71.293251
249.126755	5763.584961
249.143524	53.642525
255.08371	130.948364
283.114594	3281.956299
284.114746	432.26825
284.129669	72.332176
345.080048	59.467251
351.071625	78.996819
363.070404	310.081207
377.086426	349.172821
437.140533	299.887207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223712
PEPMASS=363.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162804 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(CCCCCCOc1c(F)cc(OC)cc1)OCC
INCHI=InChI=1S/C17H28FO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3
INCHIAUX=SMSVGOBFZHFCBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223712
SCANS=12229
39.022915	389.891449
39.026318	120.597076
41.03854	413.044891
43.053848	642.40918
55.054504	56849.21875
55.062809	798.094971
55.126465	14.41023
64.97908	551.594971
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78.993927	81.813148
79.056473	117.626305
80.974342	422.184753
81.069641	1567.555298
82.988983	477.114838
83.085335	35887.421875
83.096382	226.209808
95.997337	272.605438
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101.015396	94.835075
105.009979	3001.34668
109.004257	843.531372
119.024834	197.985382
123.020378	17652.232422
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123.176567	24.776619
129.046585	1509.30542
137.037048	974.292297
147.056931	4734.17627
163.051086	184.824631
165.030151	136.79541
165.067429	49529.164062
165.082779	410.940918
175.088364	89.322548
179.080688	24.417536
193.098312	6249.810547
221.131454	629.922729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223713
PEPMASS=410.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eniclobrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cnccc1
INCHI=InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3
INCHIAUX=VKNSAVOURPMBRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223713
SCANS=12230
53.039154	106.054588
55.054649	150.421356
57.06987	742.378845
65.038544	1123.603271
69.034218	388.411987
80.04953	2090.586426
83.049408	442.413879
89.039459	152.769165
91.991638	85.907829
92.049644	56979.78125
92.061531	905.676147
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92.645065	29.587973
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93.068748	35.704468
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99.001091	76.801521
107.04969	238.865234
107.907898	71.221222
108.022919	51.565437
108.044479	102384.773438
108.051224	133.014511
108.057076	2042.834595
108.063171	25.29244
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108.436104	24.782457
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108.73333	16.778515
108.836182	44.684422
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108.887794	33.667019
108.909935	68.732864
108.931	32.494804
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178.02002	54.603359
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178.086655	94570.570312
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178.201492	51.566288
178.474045	67.519897
178.481781	87.693428
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179.407501	26.982519
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179.452469	38.220295
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302.095673	352.149689
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310.129761	53.25486
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317.116852	136.952576
318.119354	29.856504
364.145752	71.83577
392.141876	64.374916
410.150909	1434.281738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223714
PEPMASS=363.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesulergine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3
INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223714
SCANS=12231
44.049892	11.0
44.055103	45.0
46.070297	113.0
71.063408	98.0
72.083771	127.0
73.077835	89.0
81.834373	11.0
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127.055992	120.0
135.023239	214.0
137.791214	11.0
144.080368	275.0
144.84819	11.0
154.063431	101.0
167.073074	289.0
168.079636	603.59845
169.084137	356.0
169.090622	97.0
170.05986	31.0
170.086487	97.0
170.095901	730.664246
174.274139	11.0
181.089493	172.0
182.089432	99.0
182.095779	205.0
182.108505	103.0
184.113571	445.015747
194.076874	132.0
197.109406	180.0
199.121994	49.0
206.09906	86.0
208.101624	56.0
208.111084	291.0
211.124496	1049.435425
221.102936	165.0
222.113373	328.0
225.141739	527.0
226.123291	93.0
237.13356	99.878464
237.140182	588.121521
239.157944	157.0
254.165756	190.0
293.107971	125.0
318.126587	1828.914185
318.134399	222.847336
318.169006	112.0
318.987579	13.0
491.216339	20.0
563.522522	107.0
867.052246	11.0
1014.133911	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223715
PEPMASS=638.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182912-74-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)
INCHIAUX=RALAXQOLLAQGTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223715
SCANS=12232
32.789635	33.36742
44.055958	102.261269
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103.055428	221.976013
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477.287323	879.942932
477.306458	53.27137
505.28009	810.161621
507.219696	354.231354
507.225555	59.964993
507.261383	58.874043
523.292297	87.306244
524.289795	70.718803
525.233643	4755.821289
525.257812	239.73912
525.276672	69.962303
526.233582	94.855682
526.271118	56.129368
527.24762	76.820335
592.311218	28.682384
620.301453	29.716677
638.314697	18.887634
638.321411	1412.138672
639.246216	18.292179
639.315186	82.532463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223716
PEPMASS=416.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223716
SCANS=12233
64.021576	115.43483
72.026588	113.4132
82.04129	115.739319
84.026642	135.792862
95.031113	141.292587
98.040947	1303.28833
105.043457	75.467278
108.056763	121.967552
112.030441	111.249863
123.081322	99.206596
125.050728	590.927002
134.051895	157.619797
142.065338	159.446198
147.068665	144.640884
153.056946	1927.527344
160.056107	273.781494
173.063187	1559.606445
181.065094	136.945923
183.063278	79.326668
202.076187	316.987549
224.09317	282.327209
240.091553	134.521362
288.111298	88.988091
289.11142	972.318848
308.111359	683.547363
310.042999	789.462769
333.061218	66.326126
397.074371	123.424561
415.901398	24.369387
416.077362	13282.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223717
PEPMASS=406.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGI-1776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1
INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223717
SCANS=12234
38.947243	12.337938
39.03149	69.418816
41.04628	347.968109
42.040596	191.969604
43.025276	89.746376
44.056175	351.137817
58.069416	1055.021362
69.0728	899.884094
70.067604	1113.76355
70.07637	72.437538
79.056763	16.928881
80.050026	64.050247
81.072067	234.798019
82.066956	930.725586
83.074471	1401.373779
94.062775	41.076122
97.066154	32.454479
98.096497	69.779289
110.097572	381.844604
112.098106	45.378906
112.112526	31049.234375
112.124062	204.921646
295.075439	103.294487
375.148743	103.380486
406.183929	2003.008789
407.182007	51.592915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223718
PEPMASS=559.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC353121 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1
INCHI=InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
INCHIAUX=DKORMNNYNRPTBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223718
SCANS=12235
42.040577	60.366207
53.043449	71.844688
56.054317	48.244583
70.068726	103.831421
72.082886	139.936386
86.060814	94.880989
88.078026	51.392246
94.065842	412.621399
100.07666	4409.627441
100.087952	64.317848
102.09182	79.133553
103.094727	60.691048
112.075195	74.134377
114.092041	314.940002
121.076164	109.815598
122.060181	5859.944336
122.068367	114.333534
122.075615	35.575954
126.091278	1383.476685
128.106842	12727.725586
128.122818	157.816391
128.497574	16.780418
128.961182	10.500062
131.059769	1227.000854
133.082626	24.041964
134.092285	72.278488
134.097412	27.357443
135.935455	12.094727
141.101318	77.62838
143.117172	121.428352
145.089188	98.266266
146.072296	84.85302
158.070801	509.993439
160.113724	89.037338
171.093002	45.118706
174.103821	258.819977
186.01001	25.465063
186.102448	12233.189453
186.113159	222.894379
186.121796	123.111626
186.128357	52.279076
187.097427	126.024429
187.121597	54.05175
188.104309	58.941067
250.081955	116.693359
250.097336	21469.150391
250.115814	125.362282
250.131454	27.618793
250.141479	17.098433
251.382675	23.001577
252.114471	370.992432
252.61171	11.154999
273.171021	14010.964844
273.184601	102.722359
273.198669	24.915449
275.168427	40.298931
279.120392	71.122017
295.152405	40.982311
307.154266	2358.548096
351.217682	2065.066162
352.224396	219.555847
365.193878	118.781403
366.200867	47.047722
382.22168	34.757492
394.10675	19.23979
394.223907	25725.976562
394.248901	119.845589
395.255005	91.527916
395.937042	13.291458
396.234283	148.361633
396.257965	29.455997
396.519409	23.068298
396.5784	14.501996
397.348053	16.03405
415.208344	132.090897
438.28537	222.991425
454.381409	19.309031
472.271393	645.463684
473.268768	57.087017
559.340332	83.70929
560.344666	48.0602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223719
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guaiapate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1
INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3
INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223719
SCANS=12236
39.03067	1276.774292
39.034416	109.174538
41.045746	2964.969238
43.063393	70.038383
44.056084	3229.297119
44.061733	74.337196
55.058708	6287.062988
56.053684	7653.448242
56.061401	335.153839
58.06918	3455.633301
65.04155	223.585754
67.057327	949.987549
69.059738	52.713062
69.07235	9673.124023
69.084976	65.035629
70.067589	969.422546
77.040665	1882.22998
82.066902	267.810547
83.086617	509.511444
84.082527	7035.412598
84.093971	45.023754
86.097313	140.529694
91.056152	463.529694
93.034607	649.390991
93.071266	332.408173
95.050423	1163.239868
96.081627	232.786789
97.089302	688.360413
98.079674	68.177574
98.097389	7061.125977
98.99324	50.905273
100.076759	267.260132
103.055138	244.420044
108.945244	100.710022
110.096436	925.700623
112.112465	65345.449219
112.125717	344.913055
112.756569	52.86689
112.856682	14.742613
113.026253	32.86689
121.028336	535.159424
121.064491	185.115433
123.04406	341.796814
136.052139	490.600098
156.137146	402.408447
324.216766	7823.08252
325.243561	89.668602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223720
PEPMASS=346.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guaiapate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1
INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3
INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223720
SCANS=12237
103.00631	28.0
246.089188	142.0
286.408295	11.0
346.197266	150.0
346.219849	194.0
346.59021	47.0
567.350586	11.0
612.011536	11.0
741.311951	11.0
948.891541	11.0
1017.277649	11.0
1027.080322	11.0
1136.806152	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223722
PEPMASS=480.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-491 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1
INCHI=InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3
INCHIAUX=GDLNHSUSOZEAOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223722
SCANS=12239
44.055897	302.053192
51.425606	34.499001
56.017456	605.581543
68.656418	33.941814
72.005119	48.600422
72.034523	94.158104
72.046982	51990.441406
72.052147	139.036179
72.057449	634.17981
72.126373	21.758261
72.293236	116.78476
72.298592	99.652771
72.391777	21.205173
72.610573	14.973762
72.793846	25.865446
72.956238	17.22616
73.043953	202.070068
73.071175	21.409842
107.029076	173.303696
108.036896	100.313042
136.032303	294.274628
228.080231	124.635063
248.087494	151.684189
249.069534	47.335495
256.074097	120.7174
256.079651	108.486252
262.101776	96.376335
268.088318	733.301697
274.064392	184.39743
276.082642	983.353638
290.097809	373.069489
300.120728	65.792511
302.064941	165.133987
303.066925	138.294022
304.077087	126.747993
319.124481	615.33075
327.114502	268.286163
347.120056	418.079712
423.164368	232.028961
424.161621	75.379013
435.124725	222.11673
436.124237	39.639095
480.133514	17.986046
480.182709	5163.848145
480.221649	40.51046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223723
PEPMASS=503.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safotibant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
INCHI=InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
INCHIAUX=AMTQCENHQIDBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223723
SCANS=12240
43.024246	60.078064
44.056595	496.31134
56.053921	292.420319
57.061462	507.150848
65.040955	86.287888
72.047592	40.834961
77.040565	228.673096
79.055901	1015.914551
79.068291	32.590103
86.061523	295.062622
88.077492	58.37925
91.054459	731.230469
92.064674	61.405998
102.053741	45.225777
103.054596	1774.464233
105.025902	76.750793
105.070206	2302.370361
107.084625	131.307938
108.059525	31.871233
114.056114	136.206757
116.049561	908.155273
116.06987	123.908447
117.059387	39.547516
120.056786	443.710663
122.073647	116.488312
123.08007	140.63092
127.085617	131.964447
128.094162	147.029083
130.065262	5960.829102
131.014725	46.67149
131.06134	1387.216797
131.071686	513.877625
131.078613	99.796211
135.06929	14.0181
135.080246	17380.679688
135.09082	162.579361
135.133316	15.242145
136.096924	51.262661
136.266586	11.40486
144.088745	94.251251
145.096939	84.96199
146.083893	184.443634
147.113922	40.371574
151.054688	52.715092
151.07515	3222.453613
153.090576	367.907501
157.075745	749.743896
157.082123	71.098518
158.075912	72.292221
159.065826	21.890291
159.083969	34.354877
159.09169	14190.328125
159.104858	99.394539
159.953918	37.950577
160.086777	114.900177
160.111313	143.094803
160.18515	26.706919
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173.105347	25.471321
174.104156	29.894392
175.086273	462.173004
186.107513	32.072784
187.086807	2777.500244
188.104309	31.174215
188.118042	5068.765625
188.132996	12.83692
189.105133	48.978176
189.128891	12.65096
199.042358	2008.385986
200.116943	31.167528
201.034927	85.107628
202.133163	148.674927
209.058487	44.735714
214.133774	41.877148
217.114746	71.003197
218.128906	131.58905
230.128311	717.295532
231.108185	51.689461
231.135864	1000.615295
244.146042	53.815903
246.123718	1853.61438
246.137512	56.908699
246.153244	47.196747
246.163712	21.721651
248.138916	1606.126953
256.100311	881.590332
260.133911	17.349766
260.143707	36.289108
261.15033	73.219276
262.147125	51.743889
274.156281	497.620148
276.137512	39.974213
278.14389	47.482677
287.185028	218.539505
293.165863	81.7258
294.172455	141.541824
295.180573	585.12262
303.181549	960.399231
305.196991	137.334091
324.09729	38.882591
325.105682	47.315567
357.127258	131.720535
367.14386	971.329468
368.149811	35.777119
388.169159	28.96776
439.269562	22.474321
446.177551	206.005524
502.96286	28.950071
503.056763	20.293486
503.139221	27.724302
503.189392	19.175068
503.20816	33.574993
503.231995	22719.484375
503.257812	99.317169
503.286804	12.143785
503.340546	22.694504
504.099213	21.675564
504.263	68.587601
504.963531	16.848385
505.232056	205.625046
505.77948	26.181171
505.91153	17.037844
506.114044	15.33402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223724
PEPMASS=381.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fludrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3
INCHIAUX=AAXVEMMRQDVLJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223724
SCANS=12241
43.024395	971.491333
55.023056	386.148254
55.05806	655.028809
57.037773	211.635895
67.05748	730.701843
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81.035904	153.499893
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91.055733	1839.550415
93.071045	1740.314331
95.049568	326.150421
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103.057068	91.770515
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105.082184	100.141563
107.050255	281.029694
107.085892	940.537842
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111.044456	136.170868
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117.069962	334.372314
119.049438	108.08007
119.08564	1809.998047
121.065186	2421.670898
121.100693	219.237701
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125.059006	92.026215
127.054665	135.759293
128.0616	704.779419
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131.049805	117.815369
131.085617	1345.287231
133.064362	386.450226
133.101318	755.206543
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173.0952	701.724731
175.11116	246.322342
177.092346	141.592972
181.101547	1388.631592
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187.109985	173.981766
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197.09523	244.687561
197.132339	687.49408
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219.116882	160.480927
221.132126	829.739746
223.111176	109.34481
223.148529	636.40686
225.126083	259.235962
225.164169	604.53302
229.121292	110.529251
233.126282	120.53019
233.133194	95.393074
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237.126617	192.315826
237.163162	321.64505
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239.15242	104.242844
239.182327	88.769936
241.122406	169.980972
241.159485	475.218506
243.135742	161.151886
245.147125	123.596367
247.14917	329.016296
249.129471	215.614685
249.164459	350.940704
251.143692	162.351196
253.158966	153.683517
255.135986	136.959137
257.1539	435.885834
263.143036	104.186699
265.159729	601.465088
267.134796	170.570923
267.174225	1316.576294
269.155304	112.021347
274.135437	183.285202
279.174042	312.922485
281.151459	118.384872
283.17041	856.173157
285.163849	151.348862
289.160431	201.604828
295.168152	229.323364
297.185577	375.591125
299.154816	100.188576
299.165314	342.536133
301.177795	636.217224
301.183411	85.474266
307.169342	703.246521
313.179596	187.942398
317.176331	128.2155
325.179779	1219.626709
343.191254	978.615417
361.199371	264.019531
363.205688	108.803291
381.206604	5230.893066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223725
PEPMASS=515.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1
INCHI=InChI=1S/C26H30N2O5S2/c27-13-11-21-9-10-23(24-25(21)34-26(29)28-24)33-14-4-17-35(30,31)18-16-32-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10H,4,11-18,27H2,(H,28,29)
INCHIAUX=MVAVZALRPOECIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223725
SCANS=12242
43.06039	90.070312
64.972382	48.963505
77.007835	163.805923
77.041	186.283081
78.04348	31.10103
89.006073	69.917648
107.01664	2298.1604
107.023285	217.119217
115.054344	693.432617
127.053444	387.966675
129.069168	612.532776
141.068848	72.247543
145.06398	30.230898
151.022079	35.592308
151.041733	1619.434204
153.038422	77.01265
153.069977	2190.947021
153.081253	127.830101
154.985626	71.831497
155.059265	18.098381
155.071381	102.025276
155.085129	64703.5625
155.099884	554.370972
155.454575	61.150986
155.464584	46.197578
155.841263	16.898708
155.917053	11.172713
156.230988	30.060013
156.284637	25.71052
156.291855	11.54798
156.302963	18.984276
156.321991	22.056215
156.515411	21.034235
156.603088	21.72336
156.75412	12.447992
157.121552	22.031797
164.0168	232.439163
165.026138	98.872276
166.032318	174.126709
167.085342	321.177246
168.088303	37.057697
169.101593	438.435791
178.030334	89.58699
179.084641	123.772682
180.01088	409.74054
181.101364	673.62146
192.01239	39.898777
192.044632	46.122013
193.10408	54.769974
194.026901	249.210815
206.024811	155.685776
220.041992	404.167572
232.04422	84.787422
234.060699	132.046249
251.082642	129.98143
312.035553	26.096935
330.046478	1898.856079
342.045197	149.659775
344.063171	604.322083
360.108704	158.4366
360.143951	98.7798
362.095978	20.76111
362.121002	79.391853
373.085175	93.477226
373.092072	65.640755
374.102386	89.609161
388.135376	2610.505859
388.154388	58.762077
389.128479	16.196278
390.131805	56.835762
480.131592	122.552971
498.140594	1659.223633
515.166687	3964.834473
515.199219	39.741997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223727
PEPMASS=409.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1
INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2
INCHIAUX=UXZDMXYRRQJIBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223727
SCANS=12244
39.030106	255.229431
41.045937	352.344971
42.040607	2208.48877
44.056145	153.922806
53.043484	929.630249
54.038651	388.372833
55.058746	3283.255615
56.05368	2210.319824
65.041946	347.716339
67.044411	309.483521
67.057037	696.266541
68.052521	1769.353027
69.073303	119.263405
70.031334	122.606903
70.067589	51.215111
77.04084	594.027283
79.056122	3655.730225
80.051605	1206.010376
81.071609	9373.804688
81.084206	110.887207
82.066628	25099.560547
82.077393	282.798676
83.0616	159.310577
83.087173	185.451233
83.535789	26.160875
86.061203	50.777241
91.054726	472.249908
93.059288	80.631691
93.071259	430.521637
94.064964	303.51355
95.074059	628.772339
96.081947	65.033905
98.097069	578.627808
107.072731	97.580429
108.081108	538.279724
108.088509	48.064266
110.063103	69.377029
110.09668	23488.728516
110.108391	142.290619
112.076569	102.216728
113.079231	31.202692
119.009651	65.803856
125.020828	154.281525
126.091606	416.863861
145.025742	24224.574219
145.041595	160.603104
145.648346	20.454212
145.78421	36.192051
145.793701	22.247635
146.011703	10.925904
154.085464	191.386581
200.066376	63.871315
226.083252	324.067352
254.115311	187.037521
264.126373	73.451752
272.125641	1051.348511
300.064911	210.538773
409.035522	45.761421
409.153229	25411.738281
409.173798	61.735882
409.628143	30.68574
410.176575	206.604401
410.437103	11.26963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223728
PEPMASS=439.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azilsartan [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223728
SCANS=12245
40.802372	11.0
123.083069	101.0
147.113937	124.0
165.779861	11.0
268.474854	11.0
318.564148	11.0
337.438049	11.0
440.705933	11.0
485.828735	11.0
653.168213	11.0
748.118408	11.0
884.062317	11.0
1061.514404	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223729
PEPMASS=457.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azilsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223729
SCANS=12246
67.044853	69.790718
77.040733	555.177429
80.051018	234.295685
90.036278	150.923767
104.049324	220.100037
105.045097	517.870605
116.050674	55.766315
117.045448	271.349854
117.056732	39.610798
119.060127	65.525482
129.043121	196.959915
133.039505	159.761597
140.048843	218.125519
145.040298	207.435577
147.054504	151.505447
151.049881	137.744186
151.059143	26.583109
152.060562	159.754837
153.070145	2536.367432
154.064651	38.496994
155.06131	36.354839
161.034042	3662.793701
162.246475	10.978049
163.050461	110.017181
165.069565	592.966431
166.067032	137.719452
167.085938	65.372093
168.069473	38.190254
173.034454	1988.895996
178.065536	705.56366
179.044144	140.747192
180.080826	9884.041016
180.097198	176.505615
180.211639	47.242149
189.065781	1883.462769
191.044449	397.347717
192.067947	1236.579102
192.080902	821.78363
193.083374	59.449104
193.090042	232.203171
195.091095	869.179443
196.074539	86.050064
205.075851	941.343384
206.059723	56.001923
206.084366	144.063995
206.0923	62.139778
207.064606	88.138718
207.091843	12361.946289
207.102982	72.97979
207.120392	28.369724
208.076523	457.39856
208.115692	58.405277
208.723602	20.524193
209.1138	21.930082
219.067932	37.398167
219.090118	93.779793
220.09639	115.068726
221.070816	703.623596
225.094742	66.803421
225.102203	173.760544
233.033417	43.714695
233.071106	27825.261719
233.08902	268.544983
233.115402	42.943592
233.318436	13.791331
233.434433	36.131989
233.964584	25.536602
234.111893	70.944084
234.340729	11.387978
234.522278	21.25325
234.657684	10.499749
235.085602	107.727661
235.108551	30.96384
235.123352	1250.444458
236.117249	23.875364
236.132568	94.094841
238.069336	35.597584
239.082001	969.128052
251.021606	39.74733
251.081589	14062.727539
251.096985	102.21804
267.113647	184.825287
279.101532	78.514381
279.113617	3562.227783
280.105438	93.770592
280.12146	148.633514
297.124481	65.784546
322.098969	91.974464
323.130768	87.031326
324.131958	62.570427
325.123535	44.091896
339.124573	232.790329
340.105072	29.913898
349.084625	35.244602
349.107971	1726.655518
350.09494	602.386292
352.107697	387.505707
352.123779	45.493896
365.107147	68.859726
366.108856	70.66394
367.120483	1124.416382
385.13147	152.912537
393.099548	274.4646
393.134552	28.093653
395.151825	139.924973
411.109802	863.830933
439.140503	558.840332
440.148346	60.258656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223730
PEPMASS=391.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PONALRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
INCHIAUX=LKBFFDOJUKLQNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223730
SCANS=12247
108.03701	2576.111328
130.028595	43.608971
136.973862	11.599657
140.968521	30.583664
145.052094	511.686218
155.061218	150.917862
160.062485	331.290405
171.054367	119.291275
173.071594	57.418674
186.955154	13832.865234
186.97403	253.368347
188.9534	5576.318359
217.059631	649.900452
324.997772	77.281837
345.003448	402.73761
391.007172	501.770325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223732
PEPMASS=370.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223732
SCANS=12249
54.038647	153.560394
69.036285	672.976013
70.06617	57.416275
133.044388	177.427567
135.048264	1045.298706
152.060562	70.755341
161.061172	283.77771
172.055573	188.058594
172.071396	76.724915
174.071487	213.033951
180.080154	754.342712
183.059753	74.604469
185.063919	2876.493652
198.070862	1980.442627
199.422668	67.367683
200.067245	109.516647
200.087143	26524.173828
200.101547	258.722046
200.120575	58.468861
201.082733	172.275314
218.09642	282.741821
228.1203	105.893196
246.091873	5213.900879
246.131073	61.302185
274.123718	17515.328125
296.074951	9660.09668
296.091949	18.88023
370.113586	51.461281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223733
PEPMASS=392.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223733
SCANS=12250
180.081589	140.813812
185.062378	229.307785
198.069031	60.329956
200.086838	2666.682373
202.102798	665.397705
246.09375	1007.429993
274.124146	5942.827148
296.106506	900.682312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223734
PEPMASS=579.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223734
SCANS=12251
41.045952	352.850128
57.012554	101.968712
57.037483	26373.337891
57.074184	2204.884521
62.027832	90.188484
82.030029	633.775757
91.05571	455.636322
97.066154	79.584984
101.059799	92.14769
105.035057	66.258774
113.096207	3398.631836
115.054237	128.220383
117.070503	1341.364746
119.085617	189.23262
129.070129	540.869446
131.073059	85.102844
142.064667	109.628654
145.065063	1223.786011
146.096268	907.634033
157.100739	630.50708
158.060532	142.770782
160.113403	143.215485
162.090744	495.776245
172.076523	71.180534
172.112015	4331.067871
172.125412	61.99659
173.081009	62.592693
174.08934	505.145142
174.112152	2338.204834
177.063309	156.402786
188.070175	172.126907
200.106873	1008.612549
218.118881	601.567993
228.100647	216.032928
233.091293	2335.921631
271.108093	710.283386
289.118042	685.032227
303.138123	159.70311
309.125732	94.662033
327.133911	670.640442
328.132324	93.065582
345.14389	940.91803
345.181183	1064.896729
345.19397	41.174328
347.187775	76.291153
383.194824	82.891304
401.206146	1730.529907
401.244415	273.626434
444.212769	1122.014526
475.280182	1158.83252
518.285461	1014.906433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223735
PEPMASS=601.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223735
SCANS=12252
41.045807	234.188721
43.024246	90.775223
55.022717	110.480789
56.053699	127.928024
57.037773	14196.510742
57.045097	86.108475
57.074131	932.823059
62.027889	187.817825
82.029861	329.991974
91.054932	265.873016
97.064613	47.919064
105.033501	84.421951
111.077484	47.395023
113.09623	3252.19751
114.065063	82.680305
117.070381	611.387573
118.064835	97.02961
119.086151	536.741028
121.101974	115.545403
123.081169	54.969528
134.09465	129.337921
145.065414	245.509354
146.095856	375.065247
157.102219	72.884857
172.111877	1343.67041
172.123642	69.39299
174.08931	220.565613
174.112259	1094.363281
200.107697	430.743042
218.118362	314.903015
233.092789	599.613037
246.11528	120.950844
271.107544	263.568512
273.12207	120.051704
289.119171	316.362305
327.136444	295.609741
327.174408	92.751373
345.146851	172.790878
345.180603	893.953369
401.188416	99.03344
401.206818	1005.916138
401.242554	362.91272
445.215576	248.825256
457.26709	389.870178
475.282013	183.428833
484.24588	181.261993
497.279327	86.67485
512.237366	93.988831
518.286194	2337.05127
540.269104	2875.465332
540.303833	26.504589
558.278564	269.81897
601.284912	15752.103516
602.259033	34.697121
602.392578	30.111538
604.033569	30.224308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223736
PEPMASS=559.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC353121 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1
INCHI=InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
INCHIAUX=DKORMNNYNRPTBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223736
SCANS=12253
72.076515	93.601151
94.062508	69.283318
100.074226	1319.840698
120.079994	67.896454
121.074394	65.64164
122.058937	1647.292969
126.09066	415.211395
128.106369	3946.091797
128.116028	171.379059
131.058044	418.794342
131.061661	118.485023
132.077179	45.384617
146.072021	160.000656
158.069427	149.116653
159.091476	55.524124
172.098022	51.835079
174.102707	191.369766
186.102432	4532.169434
187.114075	150.921295
188.210068	13.532085
250.097672	6054.588867
273.171051	3494.265869
273.188812	92.827042
274.162964	73.556313
274.208679	11.908361
307.15448	552.925476
351.208984	57.067215
351.218079	338.236969
351.231293	31.605654
394.223907	7742.643066
394.246002	39.576759
472.272705	105.022408
559.340271	20.745699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223737
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guaiapate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1
INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3
INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223737
SCANS=12254
26.983215	117.396797
35.990509	34.457035
36.997177	135.608948
38.005745	322.337952
39.013954	2055.150146
41.030121	2903.110352
41.038548	46.678768
42.025249	243.714066
43.034119	107.572113
44.041893	3298.574707
51.017574	151.467316
53.03223	52.184082
54.02776	27.814974
55.048698	6146.271484
56.044159	7289.374023
56.384121	45.359844
58.060028	3799.725586
65.033501	509.251343
67.049606	515.528564
67.056015	99.760483
69.052101	40.893757
69.066177	10015.589844
69.075752	50.925186
69.92099	35.730644
69.930733	13.861765
70.061279	1509.884766
72.073952	93.962769
72.078186	68.602493
77.035721	2146.542236
77.045967	40.070065
79.051376	56.21785
80.05851	90.259758
82.062531	549.019165
83.083191	379.688599
84.078415	8250.775391
84.088501	147.080841
85.085388	813.590332
91.052299	428.254272
93.031181	541.170471
93.067657	131.920944
95.047417	1633.930786
95.053909	28.525591
95.083519	86.310165
97.086372	369.648071
98.09478	7079.563965
100.073112	252.556671
103.053085	349.71582
108.019272	69.818848
108.056671	142.913559
110.095215	1547.769775
110.106743	81.456161
112.041008	39.256504
112.110878	68531.695312
112.123756	569.03949
112.419586	51.248737
112.614555	27.654715
112.704475	37.377995
112.82122	18.545099
112.948326	20.575054
113.023247	15.945608
113.107758	196.384476
113.27713	25.790085
113.318924	27.475504
113.325607	32.959
113.501991	20.066717
121.026886	477.429596
121.06324	211.862015
123.044266	137.392029
123.080345	77.410057
124.045364	45.569378
128.103607	100.06282
130.121613	101.311981
136.049805	281.616119
151.074631	229.868744
156.137863	818.728638
172.13588	79.10273
227.057922	52.292858
324.216705	6922.806152
324.230591	96.482712
324.247894	93.961281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223738
PEPMASS=363.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesulergine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3
INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223738
SCANS=12255
26.842791	147.0
44.041748	159.0
73.073074	127.0
123.022232	92.0
136.86972	45.0
141.091232	85.0
154.06633	107.0
166.369904	11.0
167.073608	63.0
168.08078	294.0
182.090546	107.0
182.099014	78.0
189.123535	70.0
197.104782	93.0
211.12088	239.0
222.117752	80.0
222.138824	28.0
240.04451	85.0
254.162628	82.0
261.069611	123.0
318.124512	950.0
319.122925	62.0
319.190277	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223739
PEPMASS=638.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182912-74-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)
INCHIAUX=RALAXQOLLAQGTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223739
SCANS=12256
70.051247	14.940884
70.061378	8312.102539
70.069267	73.236954
70.072495	27.001226
71.058258	59.678528
86.094101	1609.92334
98.058563	486.070709
120.080017	5190.90918
120.087769	50.752224
120.0923	23.577343
126.053871	232.175858
126.062813	27.429472
155.1548	64.759018
165.135651	22.970213
183.149139	1230.307007
188.144989	38.119572
211.135162	44.533531
211.144043	1607.90564
211.162308	11.655788
212.142822	76.37262
217.124329	11.321542
217.133438	1922.531982
217.145035	89.593864
218.130127	43.601967
245.118866	52.307648
245.128296	1484.630493
267.140808	71.528641
267.149902	491.92395
281.102509	24.443995
281.11496	517.418335
289.15744	68.381371
295.144165	430.187653
358.212799	585.575073
363.209351	27.411436
364.204163	86.571098
392.197754	675.254578
428.182861	232.091949
429.180603	20.849194
438.160156	18.312828
477.273468	29.280903
477.287415	118.531029
477.294037	18.393593
505.283783	114.856071
507.220337	28.159742
523.293335	29.746569
525.235046	1178.449341
620.308533	24.002234
638.318665	258.52533
638.327637	18.84519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223740
PEPMASS=457.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azilsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
INCHI=InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223740
SCANS=12257
44.042458	145.715454
77.03643	337.5466
79.050812	36.204475
80.046143	167.713486
105.043053	305.140747
117.042618	106.481224
117.049522	37.582321
118.028908	55.327404
129.043961	139.09288
133.038483	275.737671
140.048981	217.024948
145.040375	47.957733
147.055008	290.10788
151.052475	93.751564
152.060547	208.700729
153.069641	1711.549194
154.064377	49.82954
154.081924	10.259529
161.0345	3051.852051
161.054108	31.721289
161.221786	23.880167
162.179657	30.767597
163.054108	69.098701
165.069397	683.874939
165.07962	193.602142
167.088257	77.33429
171.053696	66.303864
173.034637	1254.568481
178.064392	499.378937
178.075119	58.239876
179.044937	82.252213
179.058334	99.513924
180.080551	7838.594727
180.090424	182.747696
181.091568	15.9197
182.585068	15.448798
189.066406	1653.118652
191.038086	46.308002
191.045471	81.709145
191.074341	82.104156
191.083298	49.468369
192.041855	51.176792
192.068359	1177.337036
192.081039	456.235016
193.053162	37.946548
195.091202	466.508484
196.077148	67.108276
205.07515	517.910583
206.057785	48.270573
206.091125	62.163692
207.075333	222.451843
207.091507	10300.673828
207.104446	45.959366
207.264755	16.774416
208.112045	173.489014
219.093109	38.507385
220.100464	62.309875
221.07048	713.922729
221.102844	84.963943
225.101883	114.635437
233.07077	23655.773438
233.094391	68.294632
234.094681	19.467987
234.11026	56.969231
234.412186	20.231876
234.544739	14.5511
234.680939	14.728839
235.095016	79.73745
235.10524	10.352359
235.123352	1076.674194
236.135117	46.810543
239.080673	783.563721
239.090775	93.106361
251.081589	10910.47168
251.09462	118.201706
252.099594	52.084007
252.265091	10.188475
267.107117	73.364464
267.114288	177.301773
279.113007	3425.650146
297.116913	45.977142
322.098877	128.031418
323.129639	60.711273
349.11084	782.726074
349.123596	68.716225
350.090393	316.791382
366.113159	118.984894
367.119843	784.282532
385.130463	80.693001
393.095001	156.460587
393.101868	368.661957
395.1427	38.661613
395.153351	147.364594
411.108093	425.225006
429.118805	31.400795
439.13681	226.192505
439.142212	131.290619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223741
PEPMASS=391.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PONALRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
INCHIAUX=LKBFFDOJUKLQNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223741
SCANS=12258
62.977627	28.836805
80.944786	14.5192
103.05307	169.730591
107.027847	154.418961
108.035751	764.118958
108.043152	88.677223
128.049652	28.984804
145.052261	161.940765
146.059341	267.044342
160.064011	106.817207
171.055191	199.717041
173.069519	66.425148
186.955307	5973.325684
186.968811	41.21664
186.982666	34.464241
188.953049	2353.953125
217.061584	504.12088
267.092926	38.176315
311.082397	97.238899
345.001923	220.821686
347.002869	81.36554
391.00824	158.84613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223742
PEPMASS=416.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223742
SCANS=12259
65.033394	100.029091
67.037086	35.325344
71.026566	179.363846
72.020813	170.696884
76.028572	70.060204
79.02742	134.941177
82.037163	158.854919
84.021317	567.920898
92.046532	103.844406
93.04174	54.901588
95.026985	353.676849
96.053383	87.634918
98.038414	3637.149414
104.044579	82.424568
105.044212	178.511856
108.041817	124.317734
108.053551	72.504448
112.028717	118.789604
125.050529	1983.350098
129.056671	134.675903
133.050034	267.772705
139.062897	47.491474
141.057587	207.43129
147.064484	163.383774
148.055435	24.427073
153.056564	4511.460938
155.060181	229.279205
157.076508	95.515396
160.055206	1408.578369
167.073944	264.234344
170.083862	61.662731
173.063797	4321.529297
182.070435	239.732819
184.075806	75.83622
197.082733	88.847755
201.08226	121.707909
202.079041	463.123413
220.088425	134.109619
224.092865	1309.983398
225.106033	64.492882
244.101242	115.692299
269.10437	115.386787
288.103912	1018.333862
289.113403	2254.264648
308.111786	1686.839478
310.042725	1487.205933
396.071411	3056.812744
415.879883	80.849602
416.078247	36955.433594
416.103699	323.124329
418.107391	15.331333
418.460693	90.793839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223743
PEPMASS=406.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGI-1776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1
INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223743
SCANS=12260
44.045395	99.759842
58.06002	219.738342
69.066208	357.71756
70.061241	342.216125
79.019508	37.303333
82.063576	83.380325
83.070129	228.524017
110.095551	81.27977
112.111023	6479.891602
112.128677	36.526134
235.093231	58.884438
308.08316	32.959835
406.184967	311.491577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223744
PEPMASS=480.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-491 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1
INCHI=InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3
INCHIAUX=GDLNHSUSOZEAOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223744
SCANS=12261
42.025913	110.277863
44.041843	309.221771
56.007599	446.66452
72.011116	188.982285
72.018822	82.260353
72.041252	85782.804688
72.05143	1292.370483
72.287109	267.572144
72.292389	215.588989
72.536087	14.636602
72.569855	43.268776
72.596504	44.061314
72.731071	21.241272
72.774117	18.662371
72.919327	22.461523
73.038643	321.735596
73.177849	19.108952
107.027939	114.308434
108.032127	24.157618
108.036507	181.838913
109.042862	90.512794
136.029709	431.464111
146.070618	227.898514
152.086212	91.273903
221.073868	50.030708
228.081345	209.892349
229.085083	91.764511
240.087891	20.382408
240.097916	27.617023
246.071487	139.851349
248.091446	59.94883
256.076691	299.26239
262.103088	199.480072
263.105255	64.486671
268.08902	1089.966919
274.065155	325.270386
275.076019	117.981155
276.082642	2175.582275
290.097076	464.87326
299.110474	111.276016
299.119965	78.757957
302.061127	328.909363
303.060059	14.67722
303.066376	134.410583
304.073517	175.171463
305.074646	67.553818
319.124542	1040.707886
327.115234	560.518188
347.119141	714.668701
347.139557	24.417715
423.163422	429.279602
435.124908	623.226013
480.18399	8078.785645
481.164825	36.526669
481.222046	60.108494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223745
PEPMASS=503.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safotibant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
INCHI=InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
INCHIAUX=AMTQCENHQIDBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223745
SCANS=12262
32.912384	14.957281
44.041912	456.43634
51.016102	34.179966
56.042809	161.826447
57.051632	682.106689
72.041275	214.776245
77.035667	473.955261
79.051437	850.627258
86.058266	226.901138
89.036545	37.074245
90.045029	24.227102
91.052605	584.412964
102.056549	29.855602
103.053139	1272.983887
105.068909	2117.676025
105.077682	23.632118
107.084297	133.255493
113.071754	41.03727
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116.048225	732.764099
116.054283	98.573906
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117.05619	174.082794
119.048126	47.201054
120.056015	240.526367
122.072273	108.162529
127.085327	68.917122
128.094208	204.231415
130.051544	72.827911
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131.032379	30.030424
131.059372	1221.365845
132.080414	555.788879
134.995819	20.170095
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145.095871	86.786621
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147.11116	107.84436
149.096024	60.102108
151.075394	2874.683838
151.097229	45.240639
151.900726	12.624709
153.090958	555.398132
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157.075714	685.202698
158.086716	46.583397
158.907288	19.139666
159.052475	25.712589
159.091431	11975.626953
159.101379	39.980724
159.108627	67.092049
160.001846	29.424191
160.108521	147.505661
163.087341	345.775421
173.107849	143.902924
175.087051	324.931366
183.044937	47.534538
187.085938	1805.13208
187.107254	53.994984
188.118179	3881.675049
189.103928	116.128296
189.116425	28.683481
190.133652	413.776642
199.041946	2078.293457
200.121658	56.868671
202.134125	145.490295
216.113251	113.583618
218.130219	22.806664
230.128769	736.468872
230.136032	81.059845
242.084824	69.761566
246.123688	1756.554443
248.139526	1569.747803
256.100708	610.691833
260.144165	16.311209
262.155182	37.385849
263.121552	26.18096
265.144348	58.08902
273.149567	15.354681
274.155273	284.151031
274.167053	24.529879
286.109589	35.57972
287.185883	214.634155
293.157104	35.270737
293.16806	143.618378
294.161713	28.701828
295.181152	415.179962
303.181091	633.378601
305.202911	74.64756
324.102356	178.950043
357.128143	304.208984
367.144745	658.346924
375.134003	84.383553
388.165497	74.134033
439.273102	20.314991
446.176056	279.602325
446.180573	25.427517
503.232697	20446.544922
503.265045	53.755344
504.130371	40.893002
504.511932	15.540249
504.530518	11.610861
504.602448	14.179512
504.824921	18.848055
504.980621	15.69419
505.656525	29.996849
505.690491	13.311449
506.189941	24.77042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223746
PEPMASS=381.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fludrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F
INCHI=InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3
INCHIAUX=AAXVEMMRQDVLJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223746
SCANS=12263
43.010117	207.065872
55.04855	171.572037
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69.066376	88.861595
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119.085007	406.561279
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121.101509	95.210052
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221.124435	65.76371
221.134277	188.319
223.147629	96.390579
224.119247	147.078964
225.165787	105.410309
227.143738	102.554756
235.147568	140.863998
237.127075	237.771133
239.141815	1292.366211
241.158783	251.87796
243.138611	59.21349
247.147049	115.008423
249.164429	150.56601
250.134781	67.866997
252.152817	18.032164
255.173218	108.851181
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265.1586	498.530182
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279.174744	243.517899
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297.147827	24.622988
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303.161224	80.724648
307.166412	422.276062
325.178741	446.312531
343.192383	474.878815
361.20401	193.629349
381.206848	1757.62207
381.211945	119.402115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223747
PEPMASS=537.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159824 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1
INCHI=InChI=1S/C26H30N2O5S2/c27-13-11-21-9-10-23(24-25(21)34-26(29)28-24)33-14-4-17-35(30,31)18-16-32-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10H,4,11-18,27H2,(H,28,29)
INCHIAUX=MVAVZALRPOECIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223747
SCANS=12264
166.035812	96.0
251.082199	121.0
366.05249	82.0
435.496399	11.0
468.277069	11.0
537.149231	1355.604614
538.178528	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223748
PEPMASS=515.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1
INCHI=InChI=1S/C26H30N2O5S2/c27-13-11-21-9-10-23(24-25(21)34-26(29)28-24)33-14-4-17-35(30,31)18-16-32-15-12-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-10H,4,11-18,27H2,(H,28,29)
INCHIAUX=MVAVZALRPOECIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223748
SCANS=12265
77.035423	53.649853
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107.014832	575.575745
115.052055	213.720825
127.052742	82.376732
128.06189	90.746727
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151.042328	720.783386
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155.099747	112.741142
155.116928	38.534847
156.067581	23.46557
156.380753	17.959049
166.076065	50.504681
167.082199	63.587749
169.102768	53.605011
181.102783	163.924408
192.012619	84.134552
220.042633	284.52359
232.043381	90.645264
234.056946	242.930969
251.085052	134.265228
330.040619	194.390503
330.047913	371.991211
330.056244	30.066376
331.057007	44.782265
342.046234	75.29467
344.054688	91.694252
344.063843	108.256935
345.065369	87.156395
373.091064	101.293907
388.13678	1052.956543
389.145966	114.000366
498.132294	60.6413
498.140533	563.96344
515.16803	1346.14978
516.182861	27.093931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223749
PEPMASS=409.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cc(F)ccc1
INCHI=InChI=1S/C21H20F4N2O2/c22-15-2-1-3-16(10-15)27(11-13-8-17(23)20(25)18(24)9-13)21(28)29-19-12-26-6-4-14(19)5-7-26/h1-3,8-10,14,19H,4-7,11-12H2
INCHIAUX=UXZDMXYRRQJIBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223749
SCANS=12266
46.070614	96.0
55.049404	390.0
55.645691	40.0
56.043938	394.0
67.038467	105.0
67.048752	42.0
69.053322	69.0
79.05162	234.0
79.064194	84.0
81.030212	109.0
81.042938	11.0
81.066307	683.0
82.062691	1722.0
94.062897	113.0
98.094841	94.0
110.095291	2125.0
110.100739	99.0
110.742767	31.0
145.025085	1780.0
145.702759	25.0
154.085114	175.0
273.088898	65.0
321.99115	11.0
409.136444	104.0
409.152863	1991.0
409.892883	53.0
411.318665	24.0
1037.013916	98.0
1275.340698	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223750
PEPMASS=370.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223750
SCANS=12267
53.031647	81.344765
69.028725	185.990723
133.044769	158.874069
135.046326	311.738495
153.070663	245.093018
160.05571	127.985832
174.06955	150.359268
180.080124	640.477356
185.064316	1898.274048
198.071381	770.11676
200.075012	83.751205
200.087006	14957.761719
200.103394	146.245422
203.107742	73.440292
218.096344	98.42469
246.092697	3115.092773
272.104767	118.19297
274.123718	10211.771484
274.146851	94.660187
296.074646	5817.229492
296.121246	63.615822
297.165436	17.19282
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223751
PEPMASS=392.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223751
SCANS=12268
69.028961	115.245369
185.064499	185.534805
198.065857	109.724472
200.086502	1911.711182
202.102386	514.85614
246.090881	479.999023
274.124054	3318.95752
296.104736	750.051392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223752
PEPMASS=408.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223752
SCANS=12269
38.95372	425.0
223.813339	24.0
409.184113	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223753
PEPMASS=579.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223753
SCANS=12270
57.02813	13365.12793
57.038307	103.78421
57.064568	1248.810791
57.554806	12.208986
57.755196	34.485367
58.05571	73.247116
82.025757	166.56163
91.051613	125.036064
105.068474	162.283188
113.09507	1996.390747
115.051567	124.768547
117.068787	568.875305
119.085228	179.835938
129.064346	82.404373
145.064484	574.380676
146.097565	334.42804
162.091949	450.397614
172.111664	2516.123047
174.092438	177.631699
174.113525	1234.087769
188.069656	123.119125
190.121017	152.934662
200.107346	335.226715
202.120483	80.447235
215.082413	83.469704
218.115601	444.415314
228.100647	96.067398
233.09021	1022.11145
271.106873	224.033401
274.181641	79.678688
289.118744	241.588821
327.17041	129.296783
329.148682	136.4561
345.142334	496.772064
345.167145	112.983421
345.178925	372.816467
372.153687	70.739281
401.206482	1178.186157
444.21344	207.496902
475.280029	557.361511
476.29126	68.029266
505.230408	146.240311
518.284912	515.527039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223754
PEPMASS=601.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223754
SCANS=12271
41.030136	89.05088
43.0112	70.178299
56.044834	66.665077
57.021591	69.480873
57.028419	10484.713867
57.034691	126.570435
57.039429	72.435486
57.064533	617.044189
62.018803	113.378632
71.046341	66.472687
85.063087	92.230202
91.052094	344.748962
95.084	158.270126
97.063065	67.037277
100.038582	97.094116
113.058838	67.610458
113.095009	1964.676514
113.105606	63.478348
117.069458	511.982452
118.065689	53.199734
119.082977	199.390198
123.08004	120.197823
129.069229	138.326248
132.044693	54.758835
145.066132	171.313721
146.095749	151.559341
157.101379	185.224426
160.11116	135.106461
162.091125	350.101776
172.111664	655.715454
174.089417	210.357681
174.112122	640.307861
188.071548	115.065872
200.107361	208.31955
218.118195	222.180649
233.093048	660.689697
273.126648	64.05275
274.182709	78.127419
289.119019	84.484428
289.145294	42.953457
323.170288	47.270126
327.133331	70.860062
327.172363	135.969452
328.140137	103.594086
345.14624	86.395546
345.184967	170.043594
345.191254	166.94725
367.16037	89.230286
383.191833	55.285297
401.207001	324.917511
401.242828	402.125336
428.180115	610.782471
444.212555	715.435364
457.270538	430.203644
484.240875	138.703644
497.262878	58.76968
518.2854	1654.285645
540.268311	1898.25354
540.293884	17.965677
557.301575	61.410732
558.269897	104.261795
600.312378	39.205875
600.616638	30.55368
601.284363	11384.00293
601.311401	189.77684
601.398254	18.566507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223755
PEPMASS=559.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TMC353121 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NCc2cc3c(cc2)nc(NCCCN2CCOCC2)n3Cc2c(O)ccc(C)n2)c(CCCO)cc1
INCHI=InChI=1S/C32H42N6O3/c1-23-6-9-26(5-3-16-39)28(19-23)34-21-25-8-10-27-30(20-25)38(22-29-31(40)11-7-24(2)35-29)32(36-27)33-12-4-13-37-14-17-41-18-15-37/h6-11,19-20,34,39-40H,3-5,12-18,21-22H2,1-2H3,(H,33,36)
INCHIAUX=DKORMNNYNRPTBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223755
SCANS=12272
53.037968	33.527905
70.065002	71.47934
94.064529	227.252655
100.075531	1399.914795
101.086121	41.323597
102.091217	44.506466
114.090408	55.116463
122.059929	2374.016113
123.071854	36.666264
126.090698	708.443909
128.106903	5299.17334
128.115479	52.537697
128.122513	76.169296
131.060379	362.110596
141.102081	47.222675
148.110229	47.068359
158.071182	143.51123
159.090744	65.801971
178.123718	54.024059
186.072296	29.764526
186.102585	5039.437988
186.12146	45.183346
188.12471	16.547199
244.141571	28.141483
250.097412	8056.54541
250.112854	53.799679
250.120422	15.790732
250.12468	23.110672
251.005295	11.801948
251.119858	15.432751
251.16983	15.922581
252.111694	177.267456
252.115173	84.933846
254.124268	19.394258
267.124268	24.611485
273.148438	41.945496
273.17099	4744.342285
273.188293	98.64505
274.16803	123.411026
280.148163	16.645187
307.155334	954.404175
308.149811	20.094606
351.219574	782.250305
352.226776	17.777403
365.199005	14.52783
366.202942	26.802261
394.223846	8986.606445
395.243073	64.69397
395.253906	12.041623
395.415131	18.438614
396.234314	179.237762
396.367004	13.988166
415.216736	17.533752
438.286346	63.66457
472.273499	207.347687
559.342957	11.336462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223756
PEPMASS=363.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesulergine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(NS(=O)(=O)N(C)C)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3
INCHIAUX=JLVHTNZNKOSCNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223756
SCANS=12273
42.034138	472.606445
44.049751	711.921875
46.065491	67.293518
56.0495	141.511673
58.065071	46.560566
70.064758	248.054779
71.060722	91.605453
73.076111	161.823853
80.050255	142.884613
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108.012009	54.534264
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135.02211	1040.487427
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140.061646	61.154427
141.069809	210.141388
143.07309	65.703522
143.086868	186.255447
144.081131	1495.258911
154.064255	99.599228
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157.088547	130.692352
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168.080627	13564.008789
168.092239	124.345505
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170.096848	3793.482666
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184.112198	4432.246094
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195.092606	181.45369
196.098785	361.25296
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197.106964	402.943268
197.116898	63.106197
198.129013	56.333805
199.123642	241.162613
201.345886	30.84339
206.097977	329.602844
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208.098511	596.777405
208.104843	21.141619
208.112289	664.59967
208.129333	12.75446
210.114655	519.653503
210.124634	43.528034
211.12326	7370.436035
211.136154	95.056076
212.051743	72.545532
220.096451	37.438171
221.106277	422.112
222.116028	1164.383911
222.123352	64.046837
223.123367	2397.17334
224.12886	106.499924
225.139206	3011.834961
225.160156	17.993786
235.124863	100.726242
237.138763	4270.416992
239.154587	397.546112
254.165314	1614.74292
254.181335	60.629269
257.073425	38.56649
287.086853	140.243195
318.127502	9920.726562
318.145081	29.737101
318.181091	17.618378
319.124054	28.417685
320.131012	11.402165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223757
PEPMASS=638.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=182912-74-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)O
INCHI=InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)
INCHIAUX=RALAXQOLLAQGTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223757
SCANS=12274
44.050568	37.458244
70.052887	28.106684
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86.09623	2484.448486
86.104454	103.666153
98.059677	885.267822
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98.072166	21.290735
120.074173	40.778618
120.080688	8591.057617
120.091614	73.972862
126.054893	404.676117
126.059929	35.578316
127.050743	53.663799
134.043701	33.593616
148.075806	88.455666
155.156113	95.395386
165.140701	100.310265
166.123444	45.861336
167.153473	51.023521
183.149475	1732.528076
183.15979	42.099617
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193.14003	29.106737
211.143677	2523.689209
212.139236	25.424955
217.133621	2839.689697
217.14566	146.627502
245.128189	2469.486816
245.136566	35.618916
245.151566	11.443208
246.122604	41.871784
246.138504	19.168343
261.159271	83.101898
263.100342	69.907074
267.14917	1127.919312
268.149323	38.453793
273.122223	14.32066
281.113342	1200.842773
285.19455	64.634361
289.155334	116.196327
295.144318	349.424164
295.154907	43.705429
312.208435	19.388437
330.20755	25.92882
330.2164	48.582764
340.203186	113.055321
358.197937	64.129494
358.213226	1016.735046
359.207642	28.613491
364.203796	117.647095
392.195679	856.774292
410.204346	42.071674
428.181061	456.023834
429.189667	37.372826
438.158844	17.386333
438.172058	21.585619
448.120453	28.954863
461.263977	45.026287
477.28186	47.033749
477.288483	352.350128
478.308258	35.819473
505.270325	25.277393
505.274872	17.459011
505.281525	393.234436
505.290558	36.150562
506.291534	47.141804
507.220428	86.499962
507.231995	49.125122
525.228455	207.869186
525.235291	1442.235596
526.228394	139.521408
526.243408	42.529411
620.310364	84.190094
638.309937	25.976675
638.315247	114.939339
638.321045	302.733704
638.345947	29.157009
639.315491	114.503868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223758
PEPMASS=391.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PONALRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2c(F)cc(Br)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
INCHIAUX=LKBFFDOJUKLQNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223758
SCANS=12275
80.947159	33.497017
82.945801	52.621929
103.052879	73.132866
107.029205	161.198288
108.037064	1534.421631
116.04863	116.492172
130.030441	122.939827
145.054062	119.169281
146.05954	539.736145
159.053955	71.475487
159.061172	45.907394
160.063049	202.217941
171.054596	113.67411
173.072037	145.14418
186.94429	38.711994
186.955093	8894.713867
186.96846	162.033646
187.000458	13.801606
187.044312	15.677134
188.953445	3849.420654
199.050003	62.503559
217.060135	895.801758
267.095032	47.432827
311.082031	103.393143
345.004089	134.886658
345.009796	32.800819
346.996552	24.096895
391.004486	134.893433
391.020844	12.321501
393.019867	29.746677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223759
PEPMASS=416.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM265 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
INCHI=InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
INCHIAUX=OIZSVTOIBNSVOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223759
SCANS=12276
51.022991	179.143311
53.997734	139.645264
64.018051	569.04187
67.041939	59.574638
68.024513	161.01918
71.027832	88.423248
72.024376	767.973572
73.044662	69.940269
75.022598	65.03212
78.033966	430.779602
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84.023956	701.298767
87.034805	24.121103
88.969383	95.1147
92.024132	169.492096
92.047577	103.618523
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96.055809	110.408005
98.039764	5916.594238
99.036705	67.065002
105.044838	440.928192
109.050278	83.698814
112.030083	591.091064
112.055244	22.412354
122.037621	45.228123
123.033897	106.600037
125.050873	3543.269043
125.05851	21.895124
128.047607	95.774292
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133.051147	1148.545166
141.043304	81.702736
141.056717	157.566177
142.051315	53.296181
147.065048	238.873993
148.073578	38.552181
153.057083	30205.234375
153.066605	41.083736
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160.055542	949.439026
161.049255	281.911987
166.067154	445.255646
173.063171	7566.85791
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182.071594	247.712433
183.071579	74.977753
187.080826	33.707397
197.080002	99.577728
202.073013	124.449036
202.077896	356.088562
224.091965	573.572693
248.094452	150.316422
249.100525	95.04203
268.020844	245.81311
268.100189	347.714203
269.10614	1230.38916
269.116608	35.339813
274.010895	41.975731
288.104645	2429.085693
308.112	1268.441528
310.042725	450.211243
376.062775	28.287369
396.052856	125.276543
396.071411	25391.708984
396.094757	137.295273
397.103607	37.367367
398.373169	21.808298
398.91153	28.001671
413.804016	50.50872
415.967163	104.461266
415.979492	59.688038
416.006805	94.678207
416.020935	54.688534
416.046265	282.18042
416.078156	68316.34375
416.10144	1122.508911
416.24469	42.139927
416.368408	53.920689
416.671631	12.5368
416.683441	75.193489
417.000488	15.333858
417.133545	68.577492
417.152649	28.113007
417.335541	35.478298
417.753448	18.329895
417.91391	30.418129
418.219971	16.674139
418.292206	44.14706
418.375732	24.275045
418.44101	26.7334
418.501038	27.761909
419.816376	12.603858
739.819458	23.74367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223760
PEPMASS=406.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SGI-1776 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(CNc2nn3c(-c4cc(OC(F)(F)F)ccc4)cnc3cc2)CC1
INCHI=InChI=1S/C20H22F3N5O/c1-27-9-7-14(8-10-27)12-24-18-5-6-19-25-13-17(28(19)26-18)15-3-2-4-16(11-15)29-20(21,22)23/h2-6,11,13-14H,7-10,12H2,1H3,(H,24,26)
INCHIAUX=MHXGEROHKGDZGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223760
SCANS=12277
42.034519	32.19323
44.049953	172.658234
58.065006	586.557739
69.070099	454.493011
70.065369	318.481232
71.07518	26.336292
82.065102	229.303833
83.073051	450.593842
97.087013	59.091915
110.096405	192.832932
112.112122	11995.490234
307.076111	11.038659
375.143494	113.40699
406.184357	1048.054443
406.204773	56.636078
407.210022	14.399302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223761
PEPMASS=346.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guaiapate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1
INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3
INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223761
SCANS=12278
112.111954	192.008621
132.0177	75.329048
219.064407	47.44136
346.198608	1869.881592
346.215302	27.730734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223762
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Guaiapate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCOCCOCCN1CCCCC1
INCHI=InChI=1S/C18H29NO4/c1-20-17-7-3-4-8-18(17)23-16-15-22-14-13-21-12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-16H2,1H3
INCHIAUX=PPVFOZYARYOARE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223762
SCANS=12279
37.007523	155.222076
38.015461	283.961487
39.023506	875.652283
41.028259	93.981491
41.038578	2488.993652
42.033501	80.664665
43.041451	60.503544
44.049667	1989.196655
45.034962	68.793282
51.505768	22.947922
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55.054367	4509.249512
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56.04948	6737.78418
58.065079	2683.973877
65.038551	380.898407
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69.057434	122.649696
69.069649	8383.097656
69.076813	99.048508
70.065117	1367.217407
77.038361	1192.483643
82.064964	508.422699
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84.087173	271.127228
84.097542	54.865231
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91.05394	371.953735
93.032982	706.746826
93.068817	222.937012
95.048714	1307.282959
97.08799	293.471954
98.096024	6139.493652
98.111748	63.117313
100.077629	86.18869
102.237732	26.386877
103.05365	217.775986
105.044762	171.859787
108.056923	269.235352
108.082222	56.785629
110.096146	1093.528809
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112.124428	547.668152
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113.261101	18.120777
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120.051582	56.997437
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121.063423	193.680115
122.036354	164.294128
123.043648	416.204468
128.108582	42.76833
136.050705	184.840942
151.077271	263.419067
156.138351	713.511963
324.216797	7808.759766
324.240906	98.060074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223763
PEPMASS=480.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABT-491 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1c2c(C(=O)c3cc(F)c(Cn4c(C)nc5c4ccnc5)cc3)cn(C(=O)N(C)C)c2ccc1
INCHI=InChI=1S/C28H22FN5O2/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33/h1,6-14,16H,15H2,2-4H3
INCHIAUX=GDLNHSUSOZEAOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223763
SCANS=12280
42.033588	130.906876
44.049522	350.043823
56.013035	611.107544
56.018917	28.002272
71.95475	50.340916
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72.005318	62.923615
72.014511	71.827156
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72.054726	1570.747559
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72.290787	266.875824
72.296112	201.849609
72.478638	11.553827
72.591492	13.32526
72.623589	15.817578
72.637024	14.43202
72.642517	13.156528
72.676041	35.582455
72.692856	13.609045
72.75367	28.770008
72.763046	13.186647
72.783829	11.206774
72.791382	23.35367
72.837242	13.660814
72.85743	25.181015
72.901917	14.500537
72.95034	19.235041
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107.028687	100.888382
108.035896	243.364655
132.055634	126.881256
134.068527	80.111824
136.032761	642.158081
146.073029	50.344856
219.06015	64.550072
221.076126	219.109634
228.079575	202.903107
229.084961	48.019875
240.095993	65.999268
241.103424	29.044043
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249.087463	10.735763
254.05719	50.218658
256.073212	270.145264
257.074127	51.999096
262.102417	225.253799
268.088318	1056.587891
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275.072479	129.88591
276.07135	128.490707
276.082367	1645.911499
284.072327	112.74099
290.097504	511.662445
299.114227	49.275555
299.119293	103.059334
302.058929	342.41806
303.063904	48.791672
303.070435	60.426525
304.076324	232.349472
305.076904	76.057213
319.12616	752.095703
320.131012	21.625319
327.113861	362.145142
328.111542	56.822647
347.109589	107.541176
347.119263	879.270325
347.135101	33.694027
348.114746	57.601009
407.128235	42.811386
408.136597	39.628544
410.152557	51.154793
423.162506	256.321259
424.164001	107.79142
435.126617	550.484985
480.153961	70.798103
480.183075	9142.319336
480.201294	118.820915
481.085907	30.394943
481.214142	57.415043
482.009552	10.224651
482.192596	82.484818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223764
PEPMASS=503.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safotibant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
INCHI=InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)
INCHIAUX=AMTQCENHQIDBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223764
SCANS=12281
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44.048973	277.029633
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105.069901	1995.255493
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114.055458	61.016296
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130.071991	110.922768
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130.091934	35.590088
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286.114166	34.548485
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503.232819	20235.283203
503.25769	148.26326
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504.194214	79.560898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223765
PEPMASS=525.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safotibant [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=AMTQCENHQIDBHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223765
SCANS=12282
180.065018	29.013155
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223766
PEPMASS=381.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fludrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AAXVEMMRQDVLJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223766
SCANS=12283
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343.191742	527.581421
381.207153	2670.828125
381.239288	91.460907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223767
PEPMASS=515.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159824 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c2sc(=O)[nH]c2c(OCCCS(=O)(=O)CCOCCc2cccc3ccccc23)cc1
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INCHIAUX=MVAVZALRPOECIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223767
SCANS=12284
45.034058	49.795906
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516.161438	114.826042
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517.15686	195.798615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223770
PEPMASS=409.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tarafenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UXZDMXYRRQJIBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223770
SCANS=12287
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412.016815	12.569435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223771
PEPMASS=457.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azilsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1
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INCHIAUX=KGSXMPPBFPAXLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223771
SCANS=12288
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439.143585	99.564056
440.143005	257.607178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223772
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
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INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223772
SCANS=12289
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185.064117	285.515289
200.086639	2998.642334
246.092789	611.392883
274.124207	4406.506348
296.106293	910.884155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223773
PEPMASS=370.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1242273-04-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Cc1c2CCC(OS(C)(=O)=O)Cn2c2c1cccc2F
INCHI=InChI=1S/C17H20FNO5S/c1-3-23-16(20)9-13-12-5-4-6-14(18)17(12)19-10-11(7-8-15(13)19)24-25(2,21)22/h4-6,11H,3,7-10H2,1-2H3
INCHIAUX=OCTAJIYEDUUENF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223773
SCANS=12290
123.08107	97.410423
135.046844	360.575928
146.049896	25.907534
148.056473	106.651215
153.070435	195.338654
159.060989	91.162331
161.06073	84.115257
172.058121	182.591232
180.079895	362.30899
183.055756	44.323292
185.062866	1418.087402
198.071976	1235.869385
200.08696	18115.09375
200.1026	107.210846
202.020767	85.897408
218.095612	253.601791
228.119629	156.985565
246.092728	4268.753418
274.123993	11680.637695
274.144714	77.807541
275.115387	56.956165
275.452271	35.310741
275.595673	14.221427
276.138275	40.686192
296.074951	7189.79541
297.063843	64.481529
298.067108	53.535503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223774
PEPMASS=579.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223774
SCANS=12291
35.489803	143.0
36.793709	127.0
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58.025578	57.0
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58.1908	44.0
59.123028	25.0
62.022282	172.0
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75.043449	78.0
82.026268	323.545441
91.052414	182.0
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103.055153	103.0
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106.034004	91.0
107.066711	76.0
113.095932	2156.0
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117.068695	717.0
117.08886	120.0
118.080063	105.0
119.085457	270.0
119.933907	22.0
122.062347	92.0
129.06868	171.0
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132.04155	30.0
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145.064835	406.572571
146.096283	606.966248
146.878128	59.0
147.034256	32.0
147.461166	119.0
155.085068	96.0
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158.058487	202.0
160.076721	305.0
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162.093185	258.84906
162.108261	74.0
172.077545	96.0
172.112457	2530.067871
172.190872	22.0
174.092606	507.0
174.112793	1632.0
175.196381	22.0
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177.06572	164.0
188.070312	128.0
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200.108521	826.273621
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202.112305	128.0
205.097412	83.0
211.151535	89.0
218.110519	126.684494
218.118057	140.315506
228.10257	151.0
233.07756	85.0
233.091827	586.306641
243.11264	106.0
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271.109375	216.0
271.130066	64.0
273.122467	103.0
274.172089	69.0
274.182495	94.0
274.213715	70.0
289.11377	315.0
301.157288	108.0
327.132019	334.0
327.169342	76.0
329.152405	210.0
332.122498	68.0
345.150574	251.0
345.162689	63.0
345.182037	715.418579
345.221039	99.0
346.170105	118.0
346.208099	77.0
347.544891	27.0
355.166779	56.0
370.144745	106.0
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372.156891	266.0
383.20163	162.0
388.151154	157.0
401.20752	677.165894
401.242523	98.0
419.214935	236.0
444.217163	322.0
462.230377	81.0
464.295837	23.0
475.280029	701.414124
475.304962	57.0
503.363953	67.0
506.208099	24.0
518.287476	384.263153
520.273071	68.0
520.581238	27.0
833.777039	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223775
PEPMASS=601.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Difebarbamate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O
INCHI=InChI=1S/C28H42N4O9/c1-4-7-14-38-18-21(40-25(29)35)16-31-23(33)28(6-3,20-12-10-9-11-13-20)24(34)32(27(31)37)17-22(41-26(30)36)19-39-15-8-5-2/h9-13,21-22H,4-8,14-19H2,1-3H3,(H2,29,35)(H2,30,36)
INCHIAUX=GJJRIOLBUILIGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223775
SCANS=12292
56.049049	55.910583
57.011642	45.400253
57.033375	13398.113281
57.041245	36.666878
57.055225	38.766159
57.070019	986.004272
57.097332	39.125622
62.024372	157.532562
82.029076	138.669983
91.053917	113.149132
95.085609	125.023552
100.037674	83.505051
113.095589	2210.689941
113.101913	92.42907
117.06926	283.372864
119.086311	165.243561
119.092232	85.27829
145.063919	235.764359
146.096542	310.073395
157.100662	218.561447
162.091232	77.49749
172.076279	69.958382
172.112259	873.720154
172.125229	98.797585
174.09137	84.181
174.112839	1096.04895
200.108017	306.851135
218.119186	271.953033
233.091904	776.880859
271.107269	87.299423
289.115631	312.476532
289.151947	84.407356
293.087128	130.867722
327.130432	131.035233
327.137939	121.101723
327.173553	54.249256
345.143372	142.247452
345.181244	758.42926
367.162628	120.541153
401.206024	711.806641
401.241943	354.682404
428.177307	677.646545
429.195496	51.069817
444.213837	485.590485
446.769562	26.414272
457.268921	425.775024
475.281006	21.218876
484.237122	117.085815
518.288208	2362.385254
540.268616	2311.933838
558.277588	295.057343
601.039001	37.4916
601.284851	13554.80957
601.311584	117.570732
601.35321	24.645243
603.418579	24.280737
603.652466	16.835485
606.559326	20.059044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223776
PEPMASS=273.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB 203186 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCC1)c1c[nH]c2ccccc12
INCHI=InChI=1S/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2
INCHIAUX=YGKPIROTKVQCCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223776
SCANS=12293
35.99976	257.97702
37.007446	373.449951
38.015041	397.907135
39.023464	1554.546875
41.03883	5263.769531
41.045204	156.794403
44.049862	4072.104492
44.054401	84.427414
45.033348	425.459869
55.041428	115.995041
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56.049526	12919.426758
58.065281	4890.762695
59.40789	83.794411
67.053879	733.055115
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70.064812	561.647461
82.065254	915.079346
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84.080826	8728.640625
84.0924	280.93219
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110.096245	1765.296143
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112.818802	54.256088
112.85157	31.841749
112.929497	20.585663
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112.999763	11.696573
113.107918	415.253784
116.049187	45230.007812
116.06205	675.564026
117.044441	158.367004
117.397621	49.730839
118.064499	109.517136
130.122559	47861.003906
130.135834	186.898056
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131.250381	47.123985
131.357437	12.213706
143.833237	181.477905
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144.044617	180675.265625
144.05899	4827.472168
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144.514343	65.123985
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144.893768	63.794411
144.941528	24.213705
144.996582	26.324617
145.176666	16.247971
145.240845	25.158251
145.271866	14.393147
145.404449	40.79937
188.070648	33680.050781
188.086395	122.285393
189.052658	57.559513
189.293884	32.20063
273.159607	596.425415
274.164368	50.675385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223777
PEPMASS=379.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tixocortol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CS
INCHI=InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3
INCHIAUX=YWDBSCORAARPPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223777
SCANS=12294
40.565033	164.0
43.017803	103.0
53.482162	11.0
55.05566	82.0
69.032669	79.0
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124.083229	106.0
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131.086472	124.0
135.081528	96.0
139.075409	83.0
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149.09407	110.0
153.092194	82.0
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306.151215	74.0
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341.175781	19.0
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428.500092	11.0
503.560211	11.0
576.847595	11.0
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1156.045532	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223778
PEPMASS=406.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159587 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1
INCHI=InChI=1S/C25H31N3O2/c1-16-8-9-22-20(10-16)18(13-26-22)12-25(3,4)27-14-19(29)15-30-24-7-5-6-23-21(24)11-17(2)28-23/h5-11,13,19,26-29H,12,14-15H2,1-4H3
INCHIAUX=FLJIGSDFRXQMNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223778
SCANS=12295
55.05431	237.20372
56.049225	53.28793
58.064095	64.801178
70.064629	150.558289
74.060318	189.547089
114.091629	247.258347
121.026352	74.951653
130.063522	114.74968
131.072632	1479.46106
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133.028061	48.104206
144.080017	471.674652
148.076721	154.995789
151.03923	38.544689
156.080139	57.547962
157.08815	114.838165
159.11731	60.363506
170.093185	34.149128
171.103027	599.478333
180.022705	63.146713
186.092484	282.986267
186.127716	4294.310547
208.019379	27.926516
211.121918	34.764645
221.126984	107.632469
250.065796	46.844456
261.160706	369.657074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223779
PEPMASS=312.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL319928 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2ccccc2OCc2c1cccn2
INCHI=InChI=1S/C19H25N3O/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
INCHIAUX=BXCYELSSZNDSFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223779
SCANS=12296
54.033356	254.426666
86.095085	104.454117
103.053436	107.729736
115.053986	1016.127991
117.058029	97.124252
127.052231	77.654053
140.048309	193.389145
141.069748	4518.711426
151.054962	244.594452
153.058121	148.086411
166.065842	504.544891
167.036041	99.118889
167.072845	15977.582031
167.085876	114.56765
167.99411	51.383789
168.068192	161.113861
168.08075	38934.21875
168.090668	103.560478
168.099701	100.645142
168.473618	33.545883
168.489227	34.83255
169.063843	976.721619
172.092239	35.27026
178.066345	342.508362
196.062988	94.875748
196.075485	45828.785156
196.092316	236.678329
196.191238	20.075686
196.951691	37.502682
198.303726	24.308105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223780
PEPMASS=520.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFORANIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12
INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)
INCHIAUX=SLAYUXIURFNXPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223780
SCANS=12297
44.978981	47.613731
58.994167	94.396866
62.005676	27.64776
66.03521	112.422966
71.990196	224.804428
73.011238	11.428189
74.005379	115.29068
78.046013	36.100174
80.049095	192.757645
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343.079041	28.485109
347.054871	104.510681
360.09964	60.205002
375.046753	47.036098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223781
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223781
SCANS=12298
148.954681	19.283575
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244.061676	18.084259
383.100403	24.942955
457.058929	86.091148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223783
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxsuprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223783
SCANS=12300
37.007862	89.606827
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190.122971	1087.391357
284.164429	4075.996826
284.173645	150.936676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223784
PEPMASS=402.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=moxifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CC3CCCNC3C1)c(=O)c(C(=O)O)cn2C1CC1
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INCHIAUX=FABPRXSRWADJSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223784
SCANS=12301
39.023869	168.963318
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108.080612	1363.227173
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110.096107	7054.719727
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134.04039	86.549721
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402.182556	4520.457031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223785
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GKHRDWHFKKUYAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223785
SCANS=12302
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298.179749	3218.676025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223786
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piclozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1
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INCHIAUX=URMTUEWUIGOJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223786
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214.089493	140.98056
215.1548	435.091675
215.168823	41.229279
243.112717	12131.391602
243.126724	50.841011
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250.062042	1118.545898
251.061371	57.271862
279.089264	2294.868164
279.109375	204.878525
374.18045	90.573822
410.16391	2674.891846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223787
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016223787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223787
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309.186035	773.029175
319.167877	1691.312622
325.183075	82.789658
337.179352	537.746155
355.18985	78.709602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223788
PEPMASS=476.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=JOMHSQGEWSNUKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223788
SCANS=12305
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223789
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=GWCYPEHWIZXYFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223789
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223790
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154447-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1
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INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223790
SCANS=12307
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223791
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223791
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511.160522	31.619577
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223792
PEPMASS=609.084
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016223792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223792
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84.080971	48.466423
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AGROLWZEYXFDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223793
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223794
PEPMASS=297.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223794
SCANS=12311
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223796
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OXPLANUPKBHPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223796
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223797
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67.054443	9840.520508
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69.033791	2029.841309
69.070152	2249.4021
71.048973	234.673737
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81.03318	237.495789
81.069923	14551.227539
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82.080704	109.303574
83.049049	44412.230469
83.060242	216.310425
83.085472	1135.495117
83.752434	54.803181
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84.134064	19.697945
85.064392	382.899475
91.054192	22229.966797
91.064217	352.866577
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103.053352	340.359894
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121.065262	919.629028
121.08699	66.473061
121.101189	4664.098145
123.080261	4765.558105
123.09243	88.760056
123.117554	280.172821
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125.096077	248.775681
127.054001	95.648827
128.061172	512.198181
129.069855	1697.747803
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131.085556	8334.416016
133.065704	311.031342
133.101105	6938.163574
133.111893	101.873886
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137.096283	4880.873047
141.069473	442.141907
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143.095337	191.290283
145.020218	17.633879
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146.071823	90.019341
147.080399	290.510437
147.116913	2816.299316
149.09668	448.217896
149.131836	1316.978027
151.112061	528.627625
155.085175	665.514832
157.100296	727.912109
159.117691	2388.689209
159.127014	103.925949
161.097717	432.796661
161.132095	3308.071533
163.112656	352.807678
163.147995	684.536011
169.100067	375.3638
171.118439	1050.05249
173.13298	1329.240234
175.111465	152.3078
175.147888	841.076172
177.127472	152.10408
177.165497	871.826843
179.143524	322.652405
183.117218	579.256592
185.132629	1440.891357
187.127762	59.696621
187.147827	17353.267578
189.128235	411.480927
190.170563	81.328499
191.142975	392.052948
197.133667	585.746521
199.1483	414.232422
201.164703	1531.840698
203.142227	285.507172
205.158524	3192.567871
205.179077	85.76915
211.1483	524.906067
213.163071	327.50885
215.143753	306.509552
219.174118	221.630844
219.181946	86.031479
223.147949	53.84668
224.156693	82.033142
226.169022	130.623596
227.142944	114.207474
227.180313	447.895996
229.158752	279.521606
231.175812	106.824059
239.176804	475.554596
267.21051	1299.062378
285.221161	1159.204102
303.231934	1537.771118
303.251923	120.541603
345.243042	1193.749634
345.256348	135.57283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223798
PEPMASS=312.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL319928 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2ccccc2OCc2c1cccn2
INCHI=InChI=1S/C19H25N3O/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
INCHIAUX=BXCYELSSZNDSFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223798
SCANS=12315
72.084	116.583557
86.098061	52.353035
115.054504	780.309265
117.0569	176.172272
117.072365	79.667168
140.059448	223.954773
141.069809	3048.85791
141.083206	57.198467
151.053955	130.630096
153.057755	122.025322
153.069946	89.859032
155.048584	83.063004
166.063309	194.071777
167.072525	10805.628906
167.08847	178.396866
167.839798	22.541157
168.056412	185.017288
168.080414	25740.441406
168.095581	288.348907
168.738312	11.017691
178.065414	250.877747
196.075729	34668.164062
196.091812	166.154312
196.603302	34.692135
197.094604	211.781067
197.349518	11.019323
198.0755	62.930332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223800
PEPMASS=410.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piclozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1
INCHI=InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2
INCHIAUX=URMTUEWUIGOJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223800
SCANS=12317
42.042992	879.165222
42.050072	73.774902
44.057175	57.8493
55.060074	2047.574463
56.0555	1024.177856
57.076271	67.562965
80.052292	207.288788
82.067596	316.105469
84.071732	17.912561
84.082863	24333.033203
84.092621	260.256226
84.097694	49.474701
84.643242	10.582721
84.6745	15.732961
85.079964	163.984451
91.055977	279.10318
96.079765	30.470209
97.090973	238.276062
98.061211	157.247925
111.103424	48.726677
117.057846	4759.312012
117.071907	43.929768
119.055595	75.751328
121.028778	216.583405
129.070831	52.973022
130.065277	189.576645
132.080688	12837.816406
132.096649	45.782497
133.028198	330.907623
133.076004	84.882362
135.043198	61.055771
142.06366	48.092186
143.074326	126.964745
144.080948	2467.710938
146.096725	197.050491
147.043625	688.801086
153.009949	52.684921
160.039169	124.058929
172.03775	208.597107
174.054977	61.740303
180.020233	305.287018
180.02655	70.324417
181.005325	53.731079
208.015976	570.001892
214.087402	143.585846
215.153976	142.323486
243.112549	6509.678711
243.121964	141.675003
244.108673	54.792591
250.064407	691.225769
252.059265	100.317322
279.088806	1583.49231
374.187988	129.089539
410.163177	1259.995605
412.154449	206.569412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223801
PEPMASS=406.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159587 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1
INCHI=InChI=1S/C25H31N3O2/c1-16-8-9-22-20(10-16)18(13-26-22)12-25(3,4)27-14-19(29)15-30-24-7-5-6-23-21(24)11-17(2)28-23/h5-11,13,19,26-29H,12,14-15H2,1-4H3
INCHIAUX=FLJIGSDFRXQMNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223801
SCANS=12318
55.060333	76.018181
71.075775	21.2374
114.091454	69.117233
130.065674	37.451439
131.072418	348.361389
133.029251	36.456676
144.080978	186.052795
144.092285	41.599083
147.045563	48.598515
158.094681	23.959215
160.039856	35.608864
171.09993	14.031577
171.105087	264.193146
186.09137	73.683403
186.127045	1124.725098
261.159088	85.205612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223802
PEPMASS=587.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WIN-63759 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(C)C)c2C(=O)N(COC(=O)c3c(Cl)ccc(OCCN4CCOCC4)c3Cl)S(=O)(=O)c2c1
INCHI=InChI=1S/C25H28Cl2N2O8S/c1-15(2)17-12-16(34-3)13-20-21(17)24(30)29(38(20,32)33)14-37-25(31)22-18(26)4-5-19(23(22)27)36-11-8-28-6-9-35-10-7-28/h4-5,12-13,15H,6-11,14H2,1-3H3
INCHIAUX=AGROLWZEYXFDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223802
SCANS=12319
37.86388	28.0
45.04081	130.0
56.05592	128.0
57.062225	468.0
57.066784	109.0
57.307835	115.0
68.053024	117.0
70.068939	810.0
70.077103	140.0
79.056976	74.0
84.085457	268.0
86.059677	572.0
86.06601	109.0
86.099525	123.0
86.750671	12.0
87.070091	979.0
87.077164	120.0
88.066223	44.0
91.056396	305.0
97.766594	133.0
100.077873	274.0
100.19149	11.0
105.071678	162.0
108.671822	124.0
111.068672	89.0
114.091507	2579.0
114.10318	103.0
114.108215	59.0
114.385193	11.0
114.822334	25.0
114.963745	56.0
116.062157	184.0
116.947502	23.0
123.051125	86.0
125.057526	115.0
131.048218	90.0
131.084167	97.0
132.051559	96.0
132.056976	133.0
134.018845	61.0
134.038834	53.0
134.071564	134.0
134.084305	39.0
144.079086	13.0
147.078659	434.304474
148.088135	73.0
153.037613	156.0
159.069733	54.0
161.060745	89.0
161.083984	314.0
162.014923	87.0
163.076187	100.0
174.090683	103.0
175.070175	75.0
176.083008	1256.0
176.110779	76.0
176.121201	39.0
186.178085	37.0
189.079376	1507.0
193.015976	149.0
193.0298	362.0
194.042892	133.0
197.026764	181.0
203.014999	208.0
204.101593	750.0
211.042496	63.0
232.033737	44.0
232.110306	94.0
232.119873	76.0
239.038895	766.349915
240.03241	126.0
265.263519	73.0
267.113617	73.0
267.388336	46.0
267.622101	24.0
267.953644	22.0
268.017914	44.0
268.054535	164.264313
268.064056	19416.736328
268.079651	11.0
268.087372	25.0
268.110504	28.0
268.668854	23.0
268.702332	52.0
269.052582	60.0
269.132446	55.0
269.45462	24.0
269.477814	44.0
269.957581	29.0
270.061157	368.095245
270.983032	49.0
275.575958	25.0
318.024261	103.0
318.032654	65.0
320.018799	50.0
320.032837	15.0
320.047241	388.0
322.040588	164.0
322.527069	33.0
459.832184	122.0
587.104675	307.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223803
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxsuprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223803
SCANS=12320
38.025089	121.943398
39.032635	477.738159
41.047699	995.37085
42.043022	462.685089
43.026581	1083.487549
44.057987	139.731384
51.029488	580.143616
51.037304	57.535137
55.023869	642.190125
56.055676	880.908447
57.039215	327.549744
58.07019	2176.713623
58.076942	123.978027
65.04245	554.555847
67.05806	149.277176
68.054016	217.567947
70.068733	103.591148
77.026024	100.4245
77.041183	14955.410156
77.053062	101.598755
77.449043	20.119404
77.92794	28.639679
79.056808	8759.40332
80.064163	152.207657
81.036682	72.067734
81.071922	265.789551
84.083176	283.052612
90.04995	68.235291
91.055908	2665.071289
91.065422	43.133659
91.070374	44.110535
92.053398	53.185318
93.033684	245.75499
93.071045	289.573822
95.050529	3891.507324
96.081657	103.76403
103.055138	2270.043457
104.064995	45.828865
105.045326	462.647034
105.060524	127.196198
105.070702	14375.400391
105.078003	129.966003
105.083542	60.405064
105.844742	20.426908
106.066643	129.670258
106.078362	10.833497
106.955521	44.369793
107.001007	56.824757
107.038589	103.591148
107.05011	25923.666016
107.061119	177.753311
107.086723	178.941528
108.058044	983.34906
108.081612	60.39019
109.05986	19.222725
115.05455	1911.647583
116.063347	312.300903
119.048302	214.250534
120.057373	115.228775
120.081833	26.752451
121.06514	1270.255127
121.076447	84.391319
122.074112	61.308056
127.054008	115.088547
128.05777	51.537785
130.064865	64.529961
131.049576	561.315796
131.073318	40.414501
131.086365	44.001877
132.079956	173.399872
133.052612	427.05069
133.064758	6064.199219
133.071487	159.10408
135.068253	1396.728882
135.0802	4560.902832
135.094589	47.49226
136.384613	18.253822
145.064331	162.557175
145.101074	81.239525
146.060165	150.462372
147.079651	40.467205
148.075531	818.687866
148.081985	69.627174
149.083481	1728.605591
149.094788	45.50452
149.100861	43.400925
150.09111	6603.402832
151.074448	320.988922
151.101562	70.614204
152.1064	159.159317
155.05719	53.140759
158.072098	240.035568
160.075851	304.10257
161.094635	81.066887
162.091568	368.887756
173.083282	34.444389
173.09697	103.882576
174.088882	67.680634
175.095123	28.946583
176.105179	333.956696
190.121872	1564.785767
284.164886	4699.15625
284.175995	51.224609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223804
PEPMASS=390.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-1101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC
INCHI=InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26)
INCHIAUX=GKHRDWHFKKUYAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223804
SCANS=12321
58.034042	91.020424
69.073586	746.992554
83.088036	105.996201
91.056763	136.247787
93.070976	232.857391
95.050499	107.923248
103.056808	279.574554
105.071083	565.175476
110.060623	100.360794
120.08152	2107.681396
128.050369	213.043365
133.102219	111.581886
134.097107	385.066681
151.110336	110.980103
162.091522	162.794418
179.11528	106.620255
184.132858	111.448174
270.181915	140.705368
298.181244	1046.308472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223805
PEPMASS=473.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223805
SCANS=12322
43.026047	67.887878
55.023338	41.418709
67.057793	108.346222
69.037437	59.005707
69.073746	53.063473
77.040451	48.907909
79.056313	105.844231
81.07309	80.804817
91.056572	96.480797
93.070122	123.1091
95.086891	87.476982
97.066269	94.508041
98.985809	319.49707
103.054825	31.726868
105.071533	229.814667
107.049583	19.29929
107.086174	246.597794
109.065742	22.444374
109.101868	105.741409
110.986115	165.960022
111.081009	137.491257
117.071915	47.562759
119.086037	168.455826
121.065369	388.974365
121.101273	80.787491
123.116112	26.316956
125.059494	16.291172
128.062271	26.785097
129.067642	37.760513
131.087006	110.180969
133.061523	27.996372
133.101349	100.139198
135.08078	156.464584
137.097366	74.214684
138.979492	52.334412
142.076965	38.722988
143.089401	67.069481
145.062653	58.370049
145.100021	39.606689
147.07988	428.973846
149.094223	26.43774
156.990494	53.938549
158.070969	33.191551
159.079224	171.837708
161.058746	60.730865
161.097534	89.278839
171.080353	221.333893
173.098389	142.068695
177.091415	31.47057
185.095764	128.502228
187.075195	107.125404
187.113602	12.803691
197.094513	24.595407
197.131195	33.763229
199.108322	43.827961
209.095871	58.8032
209.132553	81.168549
211.112167	99.460655
213.090179	33.629032
217.083557	20.47718
219.11676	47.813286
221.096619	103.540298
223.108856	88.174484
225.126541	169.558212
227.141327	113.002571
235.111542	188.993881
237.129745	153.462967
239.105484	117.80159
240.150925	61.625645
248.119583	30.222317
249.123962	59.117119
249.131653	44.413902
251.14621	60.489574
253.123337	52.505901
253.162506	36.658195
255.135681	73.156166
259.151245	12.803569
261.126282	47.983818
261.132416	18.583006
262.134125	35.585388
262.139221	26.229317
263.142029	124.837837
265.158936	42.624096
273.127197	30.970932
273.166138	23.708956
275.143005	60.108486
277.157654	383.437469
278.156616	40.944275
279.139984	64.191345
279.175995	80.426331
283.142822	38.134968
286.134827	87.073647
289.156616	114.072861
291.175415	286.729248
295.170868	50.020256
295.179596	10.641491
301.160278	319.624603
307.165497	32.53207
307.176544	25.801617
309.186249	165.822876
319.169952	226.067856
327.193878	18.571482
337.178711	45.064697
337.184387	79.827156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223806
PEPMASS=495.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223806
SCANS=12323
377.175934	30.855484
395.179138	19.981524
397.175232	39.539265
397.186218	33.2117
415.185974	64.305229
475.151947	11.268374
477.143738	59.555923
495.140198	40.468994
495.153137	57.565414
495.158997	62.699886
495.192444	13.589544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223807
PEPMASS=476.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipotiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1
INCHI=InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
INCHIAUX=JOMHSQGEWSNUKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223807
SCANS=12324
42.04253	158.644287
43.026756	257.484619
44.057995	3197.742432
44.066628	42.985455
53.045322	160.022766
55.060482	226.108124
56.054741	89.795273
58.070641	498.046661
66.04969	57.128727
67.057907	297.649597
68.053635	93.584053
69.073555	290.500427
70.068787	4009.461426
70.079399	126.328087
72.08522	57.594814
77.042191	48.435528
79.057037	513.230286
81.072136	1456.098389
82.067467	350.500275
83.087143	31.70649
91.056152	58.082417
92.016914	60.402164
95.075897	129.028702
95.087494	145.245941
96.082146	2118.312012
96.092445	56.475784
98.097313	1297.789062
100.076279	43.351063
100.086113	84.993011
106.066208	43.292641
108.082809	55.782612
109.089706	209.03186
112.112717	2238.662842
112.11953	13.484803
112.125229	90.406601
114.092384	206.328262
117.069527	149.930603
122.095734	124.9142
124.112427	2900.032227
124.128807	22.142895
125.122055	54.157845
126.128418	726.779358
128.107208	1424.484985
130.123642	173.411163
140.105576	70.272507
140.108307	54.908211
142.109253	56.318859
142.12265	34748.414062
142.135742	216.653137
142.468323	14.159875
142.625015	15.784988
143.118225	147.734909
144.125641	97.069595
144.347824	14.981252
152.14325	107.543503
153.149551	102.617706
154.063751	34.06842
168.139648	113.62188
169.140472	36.745312
170.08342	15.359336
170.101685	14.124222
170.144135	94.329346
170.153687	25215.902344
170.167664	195.751373
170.973343	29.407457
171.886749	10.464403
174.183273	12.366958
211.045486	396.69751
228.046509	258.472961
238.062042	71.852509
238.070435	123.771263
239.075699	921.20459
240.082703	102.744064
256.084534	30.649355
257.083221	75.91391
287.088226	46.081413
306.046478	74.298294
319.044586	30.421906
319.05658	2256.719238
319.077515	41.551369
339.154236	85.36058
347.078644	132.707993
347.087646	455.187378
347.09845	123.677322
367.183777	546.006165
383.180023	205.084259
431.141693	50.989311
458.190796	146.631058
476.05014	13.437215
476.159668	43.0392
476.203857	11089.069336
476.229034	181.52272
477.18985	16.826923
478.213837	89.967308
480.272064	11.679379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223808
PEPMASS=478.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUVN-502 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1
INCHI=InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3
INCHIAUX=GWCYPEHWIZXYFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223808
SCANS=12325
76.03231	146.820679
89.039474	49.68161
94.042641	1858.640137
96.049217	51.552017
116.049957	378.677032
129.05748	307.071075
144.04451	7053.34375
144.054611	149.923645
154.94873	2693.637695
154.964493	68.256035
156.946289	989.336731
159.043335	80.141441
159.067734	49835.785156
159.082108	464.039001
159.442352	19.671587
159.677017	22.831566
159.716095	19.934212
159.731125	44.06546
159.758392	19.858307
159.802933	11.986947
159.846619	15.603953
160.023392	12.528158
160.106857	24.535862
160.168289	10.702913
160.223694	10.00168
160.249023	29.661451
160.270569	27.86021
160.340927	22.515985
160.51329	10.944388
160.523026	16.518353
160.595932	12.787662
161.568863	11.351481
172.959702	190.48938
175.063278	207.617523
182.955124	1702.731323
182.968246	39.024055
184.952271	640.307922
218.910629	1856.9021
220.90889	761.246277
235.099838	76.67601
314.017609	64.78788
377.978973	5965.722656
378.002991	39.94014
378.999573	65.297913
379.977081	3409.009277
380.014923	13.849069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223809
PEPMASS=308.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154447-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1
INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223809
SCANS=12326
42.045368	121.374901
68.016937	288.522858
68.052437	229.602737
70.031494	91.083008
84.084137	91.133049
85.05497	65.903961
91.056595	277.663269
94.029739	295.11557
96.045044	69.532578
105.033958	128.07988
112.076721	845.439453
115.05439	322.68869
128.062103	163.954269
138.054199	210.586151
141.070129	1673.737793
152.061432	704.587524
167.083984	59.842266
169.064804	468.574493
178.074799	164.699249
181.064011	53.763721
197.060211	864.229431
223.077194	147.294235
237.091095	63.385883
243.894882	35.23481
264.102264	637.737183
308.12854	10531.073242
308.153503	28.439554
309.148468	105.782349
310.394623	22.500933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223810
PEPMASS=510.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)
INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223810
SCANS=12327
41.048393	17.025114
42.043091	269.808136
43.063129	12.258378
44.058178	544.088196
44.061882	43.549858
56.055138	123.745659
57.063202	269.383057
57.068169	18.612494
70.056068	15.459453
70.068741	697.949158
72.044342	24.579296
72.072342	12.481991
72.084106	8507.691406
72.090851	90.215675
72.095322	31.615484
72.137177	10.276715
73.081322	27.03668
79.060272	11.370363
88.076538	16.784311
91.055519	39.676163
105.071312	28.347786
107.051323	95.07225
115.054001	13.985414
117.071518	18.305429
119.08593	15.652496
121.065056	13.971086
127.055367	19.563503
128.059326	16.537582
129.070312	272.331482
133.064621	33.624664
133.101303	13.080564
143.084427	14.323512
145.06517	52.876888
147.116135	12.538771
166.124573	26.142256
171.079788	28.877367
175.014618	32.0868
187.016251	47.265545
190.075897	14.723779
201.031158	33.852924
203.08345	10.976202
205.101715	31.665901
206.103943	12.538502
207.081238	19.059698
215.045654	21.369799
220.08638	29.523605
225.026611	26.115158
225.031082	163.488083
225.041504	19.080669
235.110931	12.331059
247.14917	13.475388
248.119919	14.849983
249.124817	56.510635
249.130646	18.525536
251.144516	12.037725
265.158661	12.367964
291.17157	13.388347
303.071198	10.231306
303.077179	241.222672
303.08252	43.453251
303.091461	16.706228
340.183929	14.656036
343.110687	17.268755
345.12204	25.847935
345.127716	22.089052
367.072113	28.619785
395.102905	45.126118
423.135529	30.061228
423.14209	17.083029
430.27066	25.795723
430.274414	309.648804
431.267731	15.424708
438.158569	108.363892
438.173218	15.050837
439.168365	10.732177
492.227997	98.395668
492.236755	17.943409
493.235901	19.606041
510.220612	38.20488
510.234497	13.579745
510.241089	1427.901123
510.258636	11.388038
512.240479	27.499111
512.27887	10.83973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223811
PEPMASS=297.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EXEMESTANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3
INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223811
SCANS=12328
43.027828	44.188225
55.023811	83.696083
55.060043	470.3815
57.039505	47.807663
65.043129	216.201065
67.05825	283.699249
77.041252	1206.753174
77.045357	157.812027
79.056763	1985.599731
79.067574	60.871517
81.072212	387.598206
83.051773	41.082745
91.055992	2574.345459
91.064804	101.357536
93.036301	44.830196
93.071365	2627.113525
95.049713	70.027802
95.086937	346.669952
97.066292	269.315674
103.054634	123.905922
105.04496	103.423241
105.070465	2138.950928
105.076851	54.213161
107.050316	288.609436
107.086243	1341.135986
109.065857	83.081543
115.055054	350.204742
117.070282	329.179688
118.042839	63.317001
119.085953	319.239258
121.064934	1951.678345
121.077682	55.189812
121.101524	830.74176
123.0793	60.740051
128.062286	193.117233
129.06897	251.992249
131.05014	101.766342
131.084793	240.360809
132.056854	212.181747
133.101028	76.119423
135.081299	407.79364
141.068649	156.875107
143.084366	139.27037
144.05661	111.608421
145.064484	163.381897
145.101379	229.951706
146.073318	180.026642
147.116592	161.805328
149.096283	591.89801
152.061172	69.810143
155.060318	26.659716
156.090744	58.338428
157.065247	118.693527
158.106522	46.541851
159.081741	152.427887
159.119263	57.707783
161.095123	180.30159
173.095306	228.390091
185.096222	265.865875
197.095871	38.155228
199.107132	52.008057
209.094864	50.430573
211.111679	81.332428
213.127533	81.879204
221.134171	50.908855
223.112228	97.535118
237.125748	25.935133
239.142288	72.012001
249.125046	58.539707
251.14415	25.2847
255.174271	23.270065
279.170685	206.946503
297.185333	25.742077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223813
PEPMASS=471.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desisobutyrylciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO
INCHI=InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3
INCHIAUX=OXPLANUPKBHPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223813
SCANS=12330
39.032597	180.7229
43.026917	629.376404
55.02327	306.196503
55.060055	1262.422729
57.038727	209.220749
67.05835	831.8396
69.037071	391.68399
69.073563	282.540131
77.041306	425.921997
79.056953	1137.737305
81.036163	164.822495
81.072929	1113.112305
83.08799	1252.821777
83.099976	113.190453
85.029892	44.783569
87.045624	235.848465
91.055214	1407.651001
93.071068	1269.029907
95.086678	3063.373779
96.108978	30.424232
97.03038	289.822418
97.065659	233.207718
99.041	129.874435
101.024971	174.264145
103.053841	112.160164
105.071228	821.013
106.079453	101.922073
107.049332	364.281342
107.08622	889.155518
109.065826	935.395081
109.101822	494.82663
111.04454	237.280655
111.080826	186.805145
113.024498	126.06498
115.054123	171.095184
117.071091	713.775146
119.086205	2211.574707
119.097298	170.95668
121.029259	96.692612
121.06546	6722.557129
121.075371	122.121246
123.080803	527.995422
125.060844	248.831116
128.061218	121.298668
129.068924	511.640564
131.047638	127.06498
131.085342	581.263794
133.063721	603.786682
133.100983	133.72731
133.112488	68.588715
135.080872	2348.12915
137.06015	1053.428101
139.075134	361.822571
142.078201	155.086563
143.083572	413.289948
145.065094	1142.095215
145.101059	691.822266
147.080643	11898.583008
149.095825	174.666641
155.069946	245.614777
155.084747	512.722839
157.100922	282.800842
158.072205	803.372803
161.059387	189.727219
161.095795	1331.869995
161.102234	161.281586
163.075958	882.200195
165.068909	127.614685
169.10199	305.939331
171.080688	3345.092285
173.095795	6453.366699
173.114044	109.043236
177.086914	198.896103
179.084259	43.88747
181.085449	180.142822
183.080688	447.653595
185.096252	1270.971924
187.074036	97.844147
187.112045	474.74707
193.100906	292.818176
197.095093	795.65625
199.111084	1075.631592
201.091476	194.826797
207.116013	358.043243
209.09726	302.220917
211.111877	1725.968262
213.091019	130.51088
213.128204	561.505249
215.11026	67.311699
221.096375	267.271637
221.11937	116.52813
223.11171	1047.542847
225.127747	2730.253174
227.106781	144.242401
235.114166	527.320312
237.091537	83.341995
237.127335	1742.782715
239.143402	1262.280396
241.158676	379.779175
246.109039	84.891785
247.109116	190.340271
249.128662	606.648804
251.142685	540.666626
255.136215	165.129883
259.112671	69.025978
261.126068	314.346222
263.142883	1626.726929
265.122925	175.670959
265.159149	1962.099121
275.141418	269.731537
275.146362	265.160095
277.124817	298.714264
277.159119	1645.505737
280.137421	107.316017
280.145294	69.74025
281.153412	735.403442
287.143799	993.132141
290.132507	266.004395
293.152405	178.088974
295.167938	958.495911
305.154602	1147.101929
311.164978	93.922073
323.16571	1656.408203
339.162567	86.554108
341.175842	317.203308
453.263184	1127.545532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223814
PEPMASS=312.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL319928 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC1c2ccccc2OCc2c1cccn2
INCHI=InChI=1S/C19H25N3O/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
INCHIAUX=BXCYELSSZNDSFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223814
SCANS=12331
91.053421	130.732559
100.111992	467.908905
115.054199	965.974854
117.056496	351.749969
128.06189	94.831413
139.056549	173.085236
140.062515	140.930252
141.069977	4646.656738
151.054855	387.794556
153.060638	227.899261
155.049667	279.658875
155.068756	113.846909
166.063828	635.717163
167.072922	17103.041016
168.057419	292.242279
168.080872	34996.070312
168.097137	442.462708
169.016708	19.259687
169.487961	29.381781
178.065323	389.160614
195.995926	66.602722
196.075851	43837.992188
196.094498	451.804016
196.902557	50.916653
196.94281	30.366282
197.006866	60.763561
197.228363	70.451523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223815
PEPMASS=520.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEFORANIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12
INCHI=InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)
INCHIAUX=SLAYUXIURFNXPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223815
SCANS=12332
85.010948	25.825874
92.050323	151.014359
100.02182	225.4151
103.054718	519.244019
106.053886	30.565615
107.060791	274.528931
108.06842	526.297058
112.038612	346.532684
125.028069	82.685966
126.038361	174.5793
129.000854	63.399532
129.995499	69.553047
130.065842	549.043945
131.049438	63.258083
132.08078	303.796722
139.030914	399.845154
141.048553	452.849915
147.091293	1439.925049
148.075989	561.067566
159.091049	172.026474
160.077972	93.354462
167.028137	444.231384
169.077591	15.995052
185.037094	777.385681
187.046143	53.168476
203.063477	377.317139
203.086136	99.726433
205.098801	23.296352
238.132904	86.654953
271.107178	59.64352
316.112427	169.660416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223816
PEPMASS=410.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piclozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2OC=C(Cl)N1CCCCN1CC=C(c2ccccn2)CC1
INCHI=InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2
INCHIAUX=URMTUEWUIGOJBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223816
SCANS=12333
42.034176	1054.827026
42.039215	92.418419
53.038624	67.350891
54.03323	51.227352
55.054546	1978.733887
56.04945	618.845398
67.054588	268.056854
69.05722	118.865562
77.038956	51.18594
80.04895	31.336863
82.06562	273.313599
84.059189	51.396751
84.070778	58.901031
84.080574	22156.480469
84.091484	64.159409
84.510643	16.340591
84.635651	21.162914
84.960617	16.295713
91.053902	229.893265
94.06385	58.743137
97.08744	148.844101
98.05912	150.371292
105.071381	12.262115
107.049141	25.953951
117.057098	5485.351074
117.062874	91.291725
117.069	107.553001
118.056335	91.045975
118.067291	70.390762
119.048073	133.237579
121.027092	126.525864
125.01606	15.919106
128.048553	67.754417
130.065125	177.669327
132.044632	87.781425
132.070938	47.744514
132.080688	13680.439453
132.08847	92.683205
133.026016	185.987961
133.033188	42.798973
133.076767	103.115875
133.090073	88.808365
135.043716	114.421288
136.111633	43.174198
143.071991	243.918228
144.080551	2354.148926
146.060318	47.599941
146.096283	248.917435
147.044067	567.886963
160.097366	131.276459
164.026123	114.682495
172.040604	98.132896
174.055023	78.576836
180.020294	139.087067
181.004425	39.636101
186.090805	12.381902
186.098389	43.122746
187.098694	47.56036
196.016006	47.32304
201.066513	129.461227
208.008362	37.723278
208.016495	354.358948
210.012024	57.804298
214.086319	56.331123
215.155914	77.445305
216.099884	65.348969
243.112579	6598.942383
250.05545	105.825249
250.06279	787.364136
251.073318	33.092869
252.060806	104.957497
279.089111	1434.144653
279.110352	33.153736
374.190674	155.070831
410.162811	961.563354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223817
PEPMASS=406.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159587 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)[nH]cc2CC(C)(C)NCC(O)COc1c2cc(C)[nH]c2ccc1
INCHI=InChI=1S/C25H31N3O2/c1-16-8-9-22-20(10-16)18(13-26-22)12-25(3,4)27-14-19(29)15-30-24-7-5-6-23-21(24)11-17(2)28-23/h5-11,13,19,26-29H,12,14-15H2,1-4H3
INCHIAUX=FLJIGSDFRXQMNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223817
SCANS=12334
55.053684	94.851456
56.049557	32.231831
58.065121	44.700748
70.066071	89.7258
74.058983	28.214199
107.073044	39.805523
114.090958	234.478241
117.057358	71.168221
121.027596	46.248779
130.064941	136.654129
131.072708	917.696045
131.081375	37.009815
132.080566	185.611084
144.080887	413.133942
145.088715	41.485039
147.042252	30.296116
148.073792	162.698212
156.072128	15.154194
156.082504	58.776138
158.095566	139.146835
160.073349	44.527069
170.096817	51.72052
171.104553	577.98175
186.093124	149.751801
186.128082	2484.597168
186.161804	27.670725
221.128113	111.979439
261.158295	228.080582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223818
PEPMASS=302.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxsuprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223818
SCANS=12335
35.999378	55.536194
39.023659	192.415497
41.038521	311.515533
42.03368	305.685089
43.018078	650.434265
44.048882	135.020432
50.015682	112.48777
51.023289	579.124268
53.038937	136.316879
55.018036	742.628784
55.052971	79.282631
56.049557	674.456055
57.033314	325.642517
58.064957	1431.300293
58.074818	67.77478
65.038353	614.6427
70.065575	78.205719
77.038277	10719.830078
77.046608	134.783493
78.369759	10.958419
79.053825	5810.443359
81.052811	24.389914
81.071274	203.439224
82.065056	101.521439
84.080078	201.884323
90.045204	44.564255
91.05397	1697.431641
91.062965	51.331692
91.067825	68.922134
93.03334	63.809189
93.070259	288.532715
94.040649	321.738556
95.048882	2874.838135
103.053612	1146.559082
103.061119	59.842087
105.044441	341.408112
105.069641	9528.338867
105.082993	130.907288
105.275414	55.218102
106.063179	79.315338
107.048912	16170.848633
107.059868	266.736877
107.084778	193.091965
107.442513	14.817201
108.063484	11.925862
108.323433	28.844933
109.064095	701.066101
115.053795	1154.981079
117.070671	182.777054
119.045303	101.44046
119.057396	32.858124
120.057846	57.483437
121.064354	373.245575
122.059456	69.878227
122.075752	58.9314
130.063843	69.554741
131.049225	436.574249
131.072449	55.483627
132.081329	46.177639
133.05217	537.028442
133.064331	5247.543945
135.059128	40.415306
135.067825	930.82135
135.080414	3448.169922
135.092621	19.448139
145.064102	173.312881
145.101944	124.127663
146.061234	284.6073
148.075851	788.314026
150.091171	4321.355469
150.103989	64.524399
151.073456	192.518356
155.061661	88.517067
158.070358	161.635635
160.074524	54.121094
161.078873	87.800224
161.091232	30.328144
161.098083	88.258545
162.090408	312.352356
169.075699	49.807301
172.112091	24.279179
173.09671	199.013748
175.100235	113.341599
176.107986	273.773987
190.122131	1055.963501
284.164673	3385.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223819
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isoxsuprine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
INCHIAUX=BMUKKTUHUDJSNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223819
SCANS=12336
48.361897	11.0
59.173817	11.0
68.124931	11.0
70.368919	20.0
81.489326	11.0
105.765762	11.0
118.285019	11.0
135.070938	11.0
135.078247	149.0
138.53363	20.0
139.392715	11.0
140.366058	11.0
143.186142	11.0
158.584229	11.0
229.397217	11.0
295.053253	11.0
370.773682	11.0
371.051971	11.0
494.977295	11.0
599.896118	11.0
619.425171	11.0
682.988586	11.0
771.433105	11.0
862.279358	11.0
963.380493	11.0
970.569641	11.0
1096.416382	11.0
1179.315552	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223820
PEPMASS=390.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-1101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC
INCHI=InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26)
INCHIAUX=GKHRDWHFKKUYAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223820
SCANS=12337
67.054504	120.252991
69.069954	972.041443
83.085579	168.967148
93.070274	120.613136
95.050163	123.907593
95.08567	155.148911
103.054337	366.309784
105.071373	544.143433
109.064217	164.735031
120.080513	2834.028076
125.133423	142.151672
128.050446	301.297516
134.096237	730.985229
146.061508	278.485413
151.11142	175.107147
162.091629	189.598099
184.134583	111.764816
270.185852	144.011978
298.180511	1289.640991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223821
PEPMASS=412.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-1101 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC
INCHI=InChI=1S/C21H31N3O4/c1-5-9-16(20(26)24-28)17(12-14(2)3)19(25)23-18(21(27)22-4)13-15-10-7-6-8-11-15/h5-8,10-11,14,16-18,28H,1,9,12-13H2,2-4H3,(H,22,27)(H,23,25)(H,24,26)
INCHIAUX=GKHRDWHFKKUYAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223821
SCANS=12338
201.098602	137.0
255.10968	11.0
965.516846	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223822
PEPMASS=473.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223822
SCANS=12339
43.018017	259.837494
55.054314	45.066124
69.032776	50.281822
79.05426	44.10474
81.069977	214.921158
83.048531	83.344353
91.053589	188.089478
93.069695	140.695282
95.049202	44.003166
95.084328	63.342705
97.064713	84.729439
98.984146	391.58078
105.07019	207.481308
107.085556	458.636963
109.065521	153.67276
109.099754	35.52906
110.98394	437.802582
111.07811	83.476326
115.053604	115.121429
117.070419	73.160233
119.085724	260.56665
121.06411	557.077454
121.071877	58.733555
125.095398	33.948456
128.060547	63.717556
131.084167	242.217041
133.066086	79.008751
133.100723	225.444733
135.078323	204.531708
137.095764	78.011948
141.069565	62.853058
142.073547	110.143257
143.088699	107.126297
145.065216	94.305183
145.101151	69.267418
147.079407	735.94397
149.096344	92.211464
153.093414	32.985325
155.085876	41.103172
156.989487	31.75737
157.10112	28.96217
159.080658	430.928101
161.057007	33.146477
161.095825	215.568619
169.06366	38.360641
171.080688	342.815094
173.095779	219.553452
177.090057	68.59848
185.091736	120.81105
185.097031	30.50609
187.07457	227.517838
189.09166	60.894291
194.072083	33.494865
197.096085	68.540329
197.132965	57.233803
199.110672	35.869968
211.111481	190.533783
213.126892	99.64846
214.094055	37.929073
216.093857	48.589756
221.096649	137.203506
223.112915	320.656738
225.127136	42.227539
227.143326	231.525055
235.111069	211.121811
237.128525	320.43396
239.106766	130.358749
245.0961	19.345406
249.08844	35.623257
249.126175	209.010345
251.144104	35.441593
253.120453	68.993881
253.158859	124.216599
254.10202	39.095833
255.138412	100.642342
261.12384	48.109047
261.130249	27.769178
261.149597	11.448137
262.133057	104.602058
263.141876	264.915466
265.157745	108.310852
267.174194	55.629505
272.11969	74.741234
275.142944	27.739204
276.152863	54.567581
277.123871	32.475544
277.158936	610.252502
278.156769	43.386101
279.130737	82.489311
286.131958	176.577576
286.138397	71.649277
289.158234	107.46563
291.136993	35.095047
291.173767	573.402832
295.165466	113.728317
301.154724	43.18959
301.161316	424.312225
301.166809	51.193958
307.173065	77.09304
309.180176	47.881493
319.16745	254.511337
319.173126	43.378304
319.186218	29.243782
337.183136	115.23365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223823
PEPMASS=476.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipotiazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)S(=O)(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1
INCHI=InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
INCHIAUX=JOMHSQGEWSNUKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223823
SCANS=12340
32.505886	64.759781
41.038551	52.049332
42.03413	183.874863
43.017803	185.309006
44.049603	2851.404053
55.053329	189.990662
57.03336	160.180252
58.065323	613.065674
58.070042	43.862591
65.038452	66.090385
67.05571	197.543625
68.049767	49.21233
69.069748	117.769661
70.06514	4192.321777
70.07412	80.468483
72.079926	118.189346
77.038628	61.036884
79.054039	794.420471
81.069778	1884.944214
82.064789	520.401794
84.079155	70.951157
92.016426	102.175827
93.070366	175.909271
94.066696	91.496628
95.072403	228.968597
95.085068	375.450592
96.080658	2460.832275
96.089661	55.01799
98.096375	1584.205078
99.079597	43.911205
108.080856	87.935524
109.087288	158.675186
110.095055	300.788177
111.082573	139.635818
112.112	2730.453369
112.118675	43.655567
112.128143	15.667205
114.089973	226.817062
117.069595	71.832497
122.09758	126.692825
124.111603	2895.11792
124.128975	35.502419
126.127426	1112.59668
128.097443	39.156685
128.106659	1886.963013
140.105392	114.320946
141.984833	52.946053
142.016769	14.529941
142.074356	14.107841
142.107529	46.80444
142.122513	37267.691406
142.134048	182.880692
142.469116	10.345623
142.917877	26.548943
142.976715	34.334133
143.116821	117.539894
143.42305	21.926584
143.638596	10.248982
143.814758	21.337687
168.138931	85.584244
170.011368	65.480858
170.117294	12.012053
170.154037	27931.412109
170.169525	195.54422
170.1772	13.248505
171.102402	25.085199
171.764175	14.903725
171.937119	11.014184
171.998917	14.831507
199.047272	67.359398
210.036072	70.705528
211.047455	132.098953
212.05159	154.602417
228.048126	254.884872
238.06842	142.367462
239.076797	866.44873
256.079926	85.145401
287.087097	68.782837
306.04834	72.892113
307.054108	55.783371
319.057159	2118.789551
321.053162	150.535583
339.147766	30.937016
347.090057	555.703857
367.18103	205.146942
367.185394	223.171936
368.19281	107.947517
383.181519	202.170502
458.191589	163.938049
458.205841	23.642958
459.194092	44.379559
476.166443	66.609802
476.179047	145.37117
476.2034	13309.274414
476.227417	100.163475
477.23761	45.048378
477.733917	28.133957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223824
PEPMASS=478.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SUVN-502 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(S(=O)(=O)c1ccccc1Br)cc2CN1CCN(C)CC1
INCHI=InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3
INCHIAUX=GWCYPEHWIZXYFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223824
SCANS=12341
39.083298	33.284756
58.066055	55.82468
76.030426	51.130184
94.041084	2218.867188
94.050583	30.955643
99.089561	217.03009
116.04937	506.842865
129.056564	444.117096
130.065613	182.510483
132.043945	30.317345
142.947662	38.869434
144.043991	6943.020508
144.051605	95.484726
144.058212	97.07589
154.9487	3143.04541
154.963928	91.760132
156.946671	1132.916748
159.067612	51258.589844
159.07753	44.136333
159.082306	314.118561
159.097275	17.546818
159.470367	13.720776
159.659409	15.581557
159.667496	17.647028
159.67453	13.164382
159.848251	13.714673
160.062225	112.981148
160.342484	17.060427
160.666824	30.687189
172.960892	145.785416
175.064255	149.903397
182.955032	2131.883057
184.953232	602.705688
218.911148	2265.408691
220.078552	40.370396
220.909317	871.174927
235.099411	149.175735
377.979706	5990.883789
378.995087	15.97906
379.261444	21.892557
379.887329	25.711082
379.977875	3116.145508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223825
PEPMASS=308.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=154447-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(N2CCOCC2)oc2c1cccc2-c1ccccc1
INCHI=InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
INCHIAUX=CZQHHVNHHHRRDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223825
SCANS=12342
54.033573	157.847061
68.013489	131.735336
68.048935	441.858185
70.028282	232.692566
77.038383	129.287643
84.080368	220.318558
91.053909	281.954865
94.028038	350.142639
103.054924	100.854996
110.058815	89.49366
112.075523	619.905701
115.05394	238.557053
141.070023	1627.430542
152.060913	510.255676
153.06987	629.868713
165.067398	150.045959
168.055435	62.974648
169.065918	341.402557
169.102859	134.758316
178.078537	106.287643
197.059662	822.687805
223.078064	82.781303
264.103363	468.966248
308.110687	86.699684
308.128448	8865.800781
308.143402	79.277336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223826
PEPMASS=532.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)
INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223826
SCANS=12343
72.080872	117.265381
430.274994	11.041798
532.205566	10.343598
532.212708	14.98447
532.222351	66.523361
532.2276	26.884098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223827
PEPMASS=510.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miproxifene phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
INCHI=InChI=1S/C29H36NO5P/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(25-13-17-27(18-14-25)35-36(31,32)33)24-11-15-26(16-12-24)34-20-19-30(4)5/h7-18,21H,6,19-20H2,1-5H3,(H2,31,32,33)
INCHIAUX=QZUHFMXJZOUZFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223827
SCANS=12344
42.033966	374.152161
42.041157	19.574434
43.054562	39.831211
44.049633	773.968506
44.054829	68.115784
45.057491	192.174957
56.049335	189.806274
57.057003	211.7845
58.064789	184.205215
70.064934	879.453491
72.032104	15.470643
72.050957	21.371851
72.06958	26.041128
72.080589	11771.556641
72.090424	122.431679
72.187576	16.283527
72.231438	12.168975
91.054092	49.173004
93.068756	16.000385
105.07029	59.397213
107.049316	103.916908
115.051071	38.729404
121.065201	33.464359
127.052795	35.790115
127.058372	17.464792
128.060974	49.660614
129.069626	472.602478
129.075897	12.226432
133.062469	20.836071
143.084137	12.571345
145.06459	76.859848
147.115631	47.304939
161.133057	42.011345
166.118286	26.718733
171.079865	41.508907
175.015289	16.727936
180.094849	10.542212
181.062912	31.968344
187.017059	45.870865
194.071381	15.275151
201.031082	35.767662
205.100525	44.873337
210.102524	22.237358
220.084778	19.050507
221.096222	16.763477
223.109055	12.64343
225.021912	10.03537
225.031433	341.960419
234.105621	27.070559
239.049194	22.530771
247.111755	24.803202
248.120422	24.751743
249.127563	81.237968
251.145935	42.23613
291.178284	74.087433
297.128754	41.584141
303.073944	19.626019
303.079285	440.659821
303.087555	50.565807
305.052429	28.195702
325.161133	19.259892
340.18042	12.36623
345.128571	35.495983
367.073181	17.534756
385.212402	26.42841
393.085938	21.594631
395.096283	33.409195
396.107941	28.178202
423.133209	59.658817
430.267426	42.048061
430.274445	234.814011
431.289581	17.169882
438.15744	157.596146
438.167938	14.236258
439.165466	35.320034
492.218689	48.614353
492.229828	47.163059
492.235748	43.32513
493.22821	13.67418
493.23642	28.145035
510.229523	12.495252
510.240143	2196.88208
510.246094	18.676939
510.266174	19.955622
510.295197	47.61824
511.228394	39.226154
511.258423	27.690334
512.250244	33.896484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223828
PEPMASS=297.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016223828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223828
SCANS=12345
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103.05378	129.864517
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158.074341	54.770657
159.0802	225.917633
161.097031	167.232071
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165.068466	75.74617
171.079453	200.872696
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198.101852	28.056791
199.1129	112.059052
201.09462	51.849983
209.095779	20.744347
211.110596	81.34655
213.127075	56.215988
224.119522	147.538788
237.124908	72.855515
250.131256	43.697598
253.15834	81.375359
279.176147	93.214684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223829
PEPMASS=471.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desisobutyrylciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO
INCHI=InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3
INCHIAUX=OXPLANUPKBHPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223829
SCANS=12346
24.875084	171.0
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221.092499	297.951965
223.109543	1000.0
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323.164978	1961.843384
341.17511	556.0
453.26767	1078.54834
1293.859375	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223831
PEPMASS=397.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7815626 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
INCHI=InChI=1S/C19H32N4O5/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28)
INCHIAUX=XPPNPKIUPLMABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223831
SCANS=12348
84.080673	439.023224
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112.076012	464.961121
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140.106125	764.263733
147.076477	335.401917
170.126617	51.323689
258.144684	1887.025757
397.24469	360.880859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223832
PEPMASS=360.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gepirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
INCHI=InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
INCHIAUX=QOIGKGMMAGJZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223832
SCANS=12349
39.023624	225.404816
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196.133331	9985.725586
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315.176636	121.223892
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358.220001	399.032654
360.178436	106.324463
360.239441	39932.679688
360.262268	311.028717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223833
PEPMASS=294.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FS-32 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1
INCHI=InChI=1S/C19H23N3/c1-15-10-11-18-17(14-15)19(16-8-5-4-6-9-16)20-22(18)13-7-12-21(2)3/h4-6,8-11,14H,7,12-13H2,1-3H3
INCHIAUX=RPMHNSAROBYJCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223833
SCANS=12350
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250.552734	28.228952
250.573425	20.766277
294.188934	24.312761
294.196808	176.56015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223834
PEPMASS=409.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-191095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O
INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)
INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223834
SCANS=12351
43.018337	2529.065186
54.034138	553.294373
59.049488	5417.892578
59.054714	71.336243
69.044945	1275.115967
77.037987	97.215187
79.054985	177.771713
81.044731	40736.316406
81.056053	297.985535
81.651016	14.193445
81.74221	26.549351
82.041763	171.469666
82.766869	14.062282
91.053909	37.291409
93.056099	133.758575
104.049194	189.7668
105.070557	360.891754
115.052231	112.652924
116.050262	220.858871
127.018433	150.435013
128.026459	744.337524
130.063583	71.303223
132.044144	2460.128662
140.025604	674.795288
144.04425	3201.105713
144.081451	59.694599
156.042755	96.118279
160.075699	20667.125
160.086533	140.551117
160.171387	47.646072
160.670456	39.628025
161.044601	40.459557
161.098785	26.985544
172.074921	220.443222
184.076157	212.763
202.087646	523.797424
208.063568	4275.515137
210.060104	553.714111
210.070007	36.756409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223835
PEPMASS=317.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomoxiprole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1
INCHI=InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3
INCHIAUX=XVDXNSRMHBAVAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223835
SCANS=12352
41.03894	65.889824
43.05402	80.798431
57.321808	16.556496
115.054169	10143.393555
115.063171	110.811348
115.066734	61.713245
115.715424	15.130227
116.292496	16.723606
116.357872	25.891575
120.513931	16.952938
140.052536	41.739361
141.055084	39.004028
142.064865	3506.53125
142.078293	53.989159
142.087326	53.085407
230.078552	56.622398
231.091248	380.284393
232.099655	2673.833496
247.122818	87.037758
259.085846	188.286484
260.082916	60.150585
260.094299	3740.72168
274.018127	78.500282
274.10025	33.30954
274.11026	805.559143
275.061462	22.018147
275.079559	57.546116
275.099792	33.358986
275.118134	45626.0
275.137726	236.538422
275.258392	15.305946
275.613556	10.255404
275.821503	53.038406
276.046204	22.351988
276.35498	10.59004
276.384857	16.490681
276.423737	21.219311
276.606781	13.829019
317.165039	4330.945801
317.177338	104.594376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223836
PEPMASS=312.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=135525-77-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C)[nH]c(=O)c(NCc2nc3c(C)ccc(C)c3o2)c1
INCHI=InChI=1S/C18H21N3O2/c1-5-13-8-14(18(22)20-12(13)4)19-9-15-21-16-10(2)6-7-11(3)17(16)23-15/h6-8,19H,5,9H2,1-4H3,(H,20,22)
INCHIAUX=VDZJXIOFISBBLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223836
SCANS=12353
120.079742	160.166809
130.066284	152.112579
137.070908	638.886475
137.110504	64.281075
145.053406	79.789406
152.095795	239.685242
160.074051	437.700073
160.081223	63.12302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223837
PEPMASS=426.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1
INCHI=InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
INCHIAUX=KXDIHAQCVNNLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223837
SCANS=12354
43.018986	45.537392
65.038803	86.318962
68.048813	71.644661
69.045364	52.4049
79.041924	26.657845
81.044182	56.061333
92.049698	438.996552
94.053154	952.039185
102.033401	389.755859
104.036285	119.916153
105.046242	128.245544
107.045845	68.46125
119.04818	125.816566
119.051582	120.029312
119.060425	1915.944702
120.045586	88.933762
120.066147	84.416275
121.073387	20.524809
130.039612	191.972382
131.047958	283.73761
132.044952	32.194405
135.066467	25.241402
147.066605	8429.645508
147.081512	46.636818
147.667603	16.756958
147.986404	22.892702
148.044266	23.931202
148.064514	99.016136
148.074234	32260.810547
148.087128	153.07019
148.093994	33.505054
148.099884	18.27722
148.215195	33.222195
148.86557	23.870707
148.894135	16.116322
148.978241	21.963005
149.071106	386.062073
149.879395	10.48982
426.040924	39.668804
426.049805	167.601669
426.056549	70.276634
428.046356	33.985825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223838
PEPMASS=437.914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162751 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1
INCHI=InChI=1S/C17H10Br2FNO2/c1-9-5-6-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-2-4-11(20)7-10/h2-8H,1H3
INCHIAUX=HIGROSKHHMDQGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223838
SCANS=12355
74.014458	363.544464
75.022972	1302.750122
95.029083	27978.076172
113.039894	4427.774414
122.980827	215.058319
123.024338	237111.8125
123.036324	21714.464844
123.292419	29.594753
123.346016	697.496399
123.642487	10.506559
123.798149	23.797377
123.897949	26.277699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223839
PEPMASS=310.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1
INCHI=InChI=1S/C14H16FN3O4/c1-8(19)17-6-10-7-18(14(21)22-10)9-3-4-11(12(15)5-9)13(20)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,20)(H,17,19)
INCHIAUX=AUEIOPXLEWSKBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223839
SCANS=12356
43.018166	469.503326
44.049854	552.797913
56.049805	5518.363281
58.029106	5453.40332
58.03677	154.178757
58.084911	19.304977
60.044743	264.41153
74.060173	99.444763
75.023117	95.231094
77.037827	203.032669
83.028915	271.255798
90.032227	64.96331
95.028358	102.590744
97.042671	250.722412
98.059708	71.612434
101.038773	614.266724
103.053848	486.528748
104.048904	86.17202
108.0233	63.767269
108.036636	149.286057
109.044739	633.476135
111.047577	104.492447
112.05574	752.454163
119.046471	39.6516
121.006691	46.277596
121.044724	760.883667
122.039314	785.047119
123.035149	150.040451
123.059288	259.246674
124.055832	2082.234375
124.063805	133.013214
128.049316	1242.886475
128.057648	68.065407
129.045151	471.664948
130.065369	885.181946
133.043411	171.405792
135.048279	2015.090576
137.039566	238.993454
138.035034	2979.2854
138.046768	130.636734
138.071838	229.025894
146.063828	77.708344
147.047562	2016.34082
147.055283	107.471207
148.05571	3220.466064
150.035049	2792.823486
150.071518	4969.23584
164.013382	356.60025
164.050781	1980.926147
169.078461	462.673645
173.070984	125.245506
176.050552	7135.778809
176.064926	56.613911
181.077026	5599.168457
182.025253	998.901978
182.077576	261.543365
193.077255	137.901016
194.062088	148.567719
195.055603	213.571167
195.093353	1193.783081
207.092453	4213.124512
207.107254	96.902946
213.067657	1825.606079
235.08812	1635.867554
237.066818	3754.122559
238.065811	199.881546
268.109467	4269.674805
269.093903	311.801514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223840
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223840
SCANS=12357
50.658596	10.063189
70.065468	1315.727905
100.075485	31224.285156
100.158089	45.851574
100.547989	24.0
128.106689	45163.535156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223841
PEPMASS=352.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=720690-73-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cnc(Oc2cc3c(cc2)CCN(C2CCC2)CC3)cc1
INCHI=InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)
INCHIAUX=WROHEWWOCPRMIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223841
SCANS=12358
38.015751	351.397675
39.023598	1564.985229
42.034538	462.3302
44.049458	343.17511
51.022915	437.392426
53.038773	4326.101562
55.054642	80095.445312
55.063538	1850.391479
55.270226	269.73764
55.274723	246.178207
56.049862	1287.194336
58.029045	2987.248291
65.039032	249.408157
67.054161	188.604752
70.064934	219.628799
77.037735	370.105011
78.033691	1139.708618
79.054008	148.150909
80.049629	961.933228
82.065392	184.744629
84.044479	1323.415283
84.08094	1237.737427
91.05394	4345.285645
94.027657	252.682938
94.065292	213.095825
95.01223	889.571899
96.044556	282.970032
98.060226	457.633179
98.095253	431.851929
103.054016	493.653168
105.069519	1338.613159
107.049744	151.2099
107.056976	191.518829
108.044228	1215.884766
110.096924	167.362137
115.054008	7912.037598
116.049141	163.618393
117.069855	7062.774902
119.085297	1404.254028
120.080009	265.733643
121.064629	333.656219
121.076019	352.485046
122.023293	1094.519165
126.05455	1137.370605
127.054756	2894.503174
128.061874	8302.745117
130.076981	2260.228271
131.085205	2209.766357
132.044876	192.500641
133.063736	201.619064
134.060059	167.362137
135.055359	2251.352539
136.038986	2400.694092
137.070038	371.655243
138.054916	448.442688
141.069794	2214.913818
143.085602	2220.189697
144.080307	7910.285156
144.09198	277.376343
145.06459	771.279724
146.096115	4729.67041
146.105713	165.874573
147.080841	342.794586
148.113281	387.224579
153.06546	2921.290283
154.077606	263.135712
155.060593	637.90863
155.085236	672.067078
156.080597	1246.204102
156.092865	1569.443115
157.074539	200.344162
157.101974	648.411682
158.096207	2741.172119
159.103912	3622.685059
159.119675	147.476196
160.074951	426.685486
162.091721	363.071075
165.065689	442.206635
167.073044	601.101074
167.084686	546.631226
168.081161	983.731628
168.093445	256.969086
169.098053	223.077072
171.116409	1298.507812
174.091721	214.691422
175.099258	157.190186
179.073669	215.253296
179.083054	174.707489
180.07869	505.437622
182.058609	392.575867
182.095993	1056.879639
183.116257	346.562805
184.112564	783.705139
186.091095	193.160934
192.079742	388.769348
194.096603	370.505188
195.067505	274.502106
196.073059	325.261383
196.111038	336.306274
197.083435	1148.246704
198.128159	348.479401
200.143311	3040.176025
207.069595	237.850174
208.075867	468.772858
210.091034	1941.04834
210.129501	193.316101
212.107193	1608.299805
221.085052	166.119034
222.092468	1197.754517
223.059525	142.413101
224.106491	902.465088
226.083954	168.951233
235.064224	186.089676
236.068481	165.302109
238.085388	1915.555786
239.119659	272.264435
250.085571	790.768799
251.118179	478.428436
253.134399	462.424927
254.104767	482.635345
254.112732	154.726456
255.112823	1359.338623
265.096466	426.129852
265.135834	195.304855
266.154572	636.157104
267.113037	4845.685547
269.128479	32192.166016
269.147614	138.487106
279.113495	1318.322144
281.128357	9459.203125
284.1521	210.097992
292.132355	774.820007
293.127808	1208.307861
294.137146	414.304657
295.180328	874.969421
296.139526	6157.687988
298.155121	75640.554688
298.175507	1133.300049
308.139496	471.083405
308.149048	253.587296
309.159637	708.180542
310.155029	59603.769531
310.17514	957.454224
316.166748	353.463928
321.158875	946.118591
323.175018	6700.911621
335.175323	998.11322
350.185699	490.012299
352.202576	73416.820312
352.225128	1270.18811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223842
PEPMASS=365.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21
INCHI=InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3
INCHIAUX=UMGBFFAJXFXOIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223842
SCANS=12359
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198.10141	118.042999
199.098602	92.4375
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201.114578	204.206436
202.125107	155.446701
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214.123505	3247.526123
227.142334	251.190872
228.138153	752.800903
231.117432	113.836998
242.153717	333.403503
243.115509	158.596573
256.171692	476.456299
271.180054	670.255859
337.158539	852.45929
363.173645	665.366394
365.16272	90.381119
365.189575	108222.734375
365.212463	3445.052734
365.756622	127.287888
367.183319	948.90741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223843
PEPMASS=356.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BATANOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O
INCHI=InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
INCHIAUX=ZYOJXUNLLOBURP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223843
SCANS=12360
43.018494	1833.497925
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45.033863	561.648682
53.038471	288.498016
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205.097076	103.475052
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212.035049	27427.882812
212.053421	257.47171
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221.046585	429.994781
222.031769	1318.79541
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240.04248	6406.398926
241.073715	922.341675
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265.07312	894.414734
283.084473	27538.851562
283.106628	135.593552
284.22049	22.079
285.110107	99.96154
356.171906	347.126801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223844
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
INCHI=InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIAUX=LKYQLAWMNBFNJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223844
SCANS=12361
42.034138	151.39743
59.047634	50.194714
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234.152008	49.715069
246.148346	53.889717
279.184631	240.931198
353.212677	82.373558
353.222351	1069.19873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223845
PEPMASS=444.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H23F2N3O4/c24-17-4-1-16(2-5-17)3-8-22(29)26-14-19-15-28(23(30)32-19)18-6-7-21(20(25)13-18)27-9-11-31-12-10-27/h1-8,13,19H,9-12,14-15H2,(H,26,29)
INCHIAUX=VIMUVKKYTMGPFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223845
SCANS=12362
44.050518	57.076473
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56.049332	351.523438
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215.118103	662.853821
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222.092514	77.576851
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239.11882	76.52095
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251.141602	180.772293
252.150787	112.708481
278.132202	128.632233
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294.123169	71.017235
296.141113	691.811646
297.123169	276.199677
297.142426	61.780506
327.130066	126.508339
328.116089	54.618763
328.125549	445.966522
350.165192	84.677582
354.145844	62.32003
355.149689	84.500694
356.156769	65.626801
399.174316	61.804981
399.18103	88.098549
400.182495	1177.779663
401.182831	131.891083
444.173218	3924.152588
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223846
PEPMASS=520.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL545465 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
INCHI=InChI=1S/C31H41N3O4/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37)
INCHIAUX=VUGOJEFYZBZZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223846
SCANS=12363
35.170849	56.878078
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243.135239	36.901031
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418.237335	187.606323
419.290588	10.79703
435.262726	1137.469482
435.286713	25.810932
435.294708	37.7225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223847
PEPMASS=423.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1
INCHI=InChI=1S/C24H30N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h6-8,12-17,19,21H,3-5,9-11H2,1-2H3,(H,27,29)
INCHIAUX=KVBZBCOHJCIWJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223847
SCANS=12364
37.00824	64.532074
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83.085442	40450.050781
83.096039	267.230499
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214.094498	145.753403
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220.10585	36.72134
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224.102325	55.697411
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225.798874	33.75185
226.120621	30.517757
226.135452	189.162231
227.136536	179.038589
228.110443	110.661186
228.116501	73.212074
236.100845	62.510403
236.118332	10348.513672
238.120255	53.936272
238.144989	71.581406
242.128281	172.738678
249.090286	53.79351
251.12883	74.177521
253.144836	8390.493164
253.165543	57.736546
254.125381	188.007446
254.131607	49.194897
264.113464	3302.754883
264.136719	42.513737
268.142853	31.537111
280.106934	121.947975
281.116241	1146.832642
281.141968	226.655884
283.114899	36.425301
294.12442	167.789017
296.139679	9398.853516
296.152069	97.333923
296.160522	89.256905
296.174072	82.474297
311.147583	191.531647
312.156128	42.428196
313.166016	23167.933594
313.187103	178.460861
314.18457	137.228394
318.19693	82.232651
330.196686	50.659393
363.217224	406.656281
391.213959	60.019474
405.229767	62.53743
423.240631	1525.271606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223848
PEPMASS=454.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223848
SCANS=12365
26.293194	146.0
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219.114532	135.0
224.14621	101.0
226.15744	153.0
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245.09819	158.0
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259.070312	93.0
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291.100159	444.754974
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301.084625	156.0
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317.13913	2207.122559
317.151276	344.825562
345.135254	289.0
346.145325	635.0
347.142883	103.0
436.191132	3630.990723
436.209381	243.0
437.189117	556.091125
454.204285	118.0
616.881409	101.0
991.990295	95.0
1058.852295	101.0
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1204.191772	106.0
1219.42395	145.0
1253.309448	133.0
1265.365112	177.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223849
PEPMASS=476.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223849
SCANS=12366
97.065971	55.099209
385.127869	3190.679688
386.408905	11.0
475.325806	213.636627
476.183075	969.029846
477.283112	140.165344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223850
PEPMASS=507.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C25H25F3N2O4S/c1-5-32-23(31)14-33-21-11-8-19(12-15(21)2)16(3)30-34-13-22-17(4)29-24(35-22)18-6-9-20(10-7-18)25(26,27)28/h6-12H,5,13-14H2,1-4H3
INCHIAUX=VTWVABRWWDEFAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223850
SCANS=12367
44.979439	414.597534
70.994888	414.502136
73.01088	860.023071
85.010803	678.190247
85.982971	72.783531
91.053993	535.932129
93.071617	121.005386
101.008591	86.521187
120.080841	170.004349
121.06456	564.798523
128.017212	39.415089
147.026352	102.483505
149.075607	88.441299
149.083878	1178.347534
172.036987	272.013245
178.087814	72.51844
188.052872	751.579468
188.999481	249.583221
204.049896	385.06842
208.097046	1345.194702
235.119736	213.031433
236.127457	1299.921631
244.038879	820.674622
251.11525	374.43692
256.040405	5817.603027
256.059021	49.638416
257.032867	187.785248
257.048279	13310.495117
257.068024	122.855545
258.019745	556.825134
259.041901	141.87944
270.475433	17.323212
272.035156	13583.30957
272.053955	105.817215
272.060974	81.035179
274.027161	238.811356
479.123322	67.161629
507.157684	2585.163574
508.312683	45.407616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223851
PEPMASS=356.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BATANOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O
INCHI=InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
INCHIAUX=ZYOJXUNLLOBURP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223851
SCANS=12368
43.022182	549.76825
43.061348	79.74556
44.054108	418.27948
53.041786	91.576454
58.068649	274.181244
72.083824	338.370697
86.061707	421.619415
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154.043488	90.101234
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170.00058	9213.774414
170.036865	90.017883
171.99765	1285.437012
176.069733	97.838066
177.077621	228.320435
181.016937	271.124756
181.028778	83.579659
182.024475	1215.536743
194.036255	717.833679
196.041138	62.595398
196.052658	1277.780762
196.064362	30.453962
198.032761	439.431763
205.095673	43.931828
211.02684	144.464172
212.034653	14782.233398
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214.031754	1936.478149
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222.031647	367.597687
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240.042145	4255.743652
241.075516	506.401886
242.031815	27.818659
265.069489	152.683731
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283.08429	15412.304688
283.103668	76.291672
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284.096344	206.474136
284.728302	23.281542
285.081604	2376.966797
357.191742	37.776505
358.173645	62.245037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223852
PEPMASS=360.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gepirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(=O)N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C1
INCHI=InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
INCHIAUX=QOIGKGMMAGJZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223852
SCANS=12369
39.028942	88.112137
41.044125	199.317352
42.0382	143.805161
43.059509	93.030518
44.018269	86.634567
44.054089	890.287659
53.016575	43.82225
53.04195	274.272369
54.037968	74.325302
55.057606	1911.700073
55.06234	121.70591
56.052849	824.131042
57.072834	186.386749
58.068645	369.770905
68.051659	318.113617
68.999298	92.932228
69.035858	8645.123047
69.043129	82.654556
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69.071968	733.391785
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71.088203	983.980347
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73.06633	75.221062
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133.063477	1123.426758
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142.097656	87.428787
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148.094574	81.903725
148.111618	23.678108
149.080383	39.994999
149.104538	54.668907
150.089508	34.698299
150.102783	7556.15332
150.114761	81.417023
154.08638	4582.990723
154.09964	124.895058
155.079987	36.646275
162.090469	154.214401
164.106812	86.897652
165.11261	284.247803
168.133408	69.558777
168.139221	282.636017
169.141693	40.981823
196.132935	6492.764648
197.129715	63.155334
197.895706	21.269926
219.161209	487.306702
239.175568	8282.841797
239.197784	46.69516
240.163773	50.273396
265.191254	700.409607
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315.179108	98.761185
317.197144	677.011169
318.193085	50.676197
331.200256	175.683655
358.223694	473.986969
360.048523	51.06229
360.193726	52.679344
360.239716	30970.246094
360.263214	293.184509
361.308319	46.812
361.446472	30.796253
361.660919	45.118443
362.589111	19.803288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223853
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
INCHI=InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIAUX=LKYQLAWMNBFNJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223853
SCANS=12370
42.038757	676.352966
51.027489	58.612564
54.036942	293.560364
56.052372	84.432976
65.041481	499.00531
67.057419	271.130524
76.99691	96.632103
77.040207	4967.94043
77.048233	154.974823
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80.05056	955.699036
91.055603	3128.27124
92.050514	1468.622559
93.058403	3859.591553
93.070854	6096.372559
94.066086	4916.10498
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95.058777	44.159328
102.046638	272.703918
103.055138	17799.722656
103.068443	175.158661
103.906143	21.61208
105.04509	214.666336
105.070213	204.384247
118.0653	3879.634521
118.079399	57.198925
119.81662	20.483782
119.897354	89.364975
119.942421	67.489922
120.017693	44.710411
120.038338	60.775265
120.060539	156.800049
120.067665	43.6063
120.081444	154278.5
120.094406	3434.958008
120.210648	29.076265
120.398933	298.325378
120.405441	275.6492
120.591591	17.613678
120.600029	22.7048
120.610725	24.89024
120.634254	13.905529
120.681648	10.342535
120.756683	21.008244
120.773911	21.346388
120.789665	27.77548
120.801193	34.387856
120.829529	21.825653
120.951202	73.610847
120.968369	21.242365
121.022964	30.456593
121.077927	475.133057
121.095314	13.001658
121.166061	34.170155
121.173134	21.701046
121.236259	36.499397
121.315361	13.328687
121.334976	21.557264
121.373848	13.042302
121.691849	22.150229
121.90551	10.514925
122.788925	24.512316
131.059464	181.198776
160.110733	84.708672
232.132004	54.87944
246.148346	280.87915
279.187164	479.378723
325.190765	139.548004
353.222565	3355.266357
353.239929	76.020752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223854
PEPMASS=294.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FS-32 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1
INCHI=InChI=1S/C19H23N3/c1-15-10-11-18-17(14-15)19(16-8-5-4-6-9-16)20-22(18)13-7-12-21(2)3/h4-6,8-11,14H,7,12-13H2,1-3H3
INCHIAUX=RPMHNSAROBYJCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223854
SCANS=12371
42.038563	86.959343
44.054314	41.834202
50.019428	134.512131
51.026558	540.627441
53.042366	40.591427
58.068188	3872.543213
58.074802	33.912598
65.040558	37.343224
71.074661	28.520811
77.040306	8629.151367
77.048981	99.526329
77.052666	23.191586
78.034485	28.522932
78.048355	28.052021
78.05854	43.468533
79.056923	138.399475
84.082108	72.610779
86.097679	1522.863647
86.103561	21.33396
89.039192	154.753647
91.054955	975.576538
91.06385	28.994066
93.07296	37.499718
95.050484	456.174988
95.059128	39.14481
103.055191	45.705307
104.050331	5590.273438
104.058296	14.725683
104.062126	26.163521
105.045975	283.888763
105.058075	159.191177
105.071609	31.796852
106.063988	24.572126
109.065918	49.821114
115.054207	194.043121
116.04982	485.421783
116.061508	15.399329
118.065598	736.366577
119.061409	94.453285
129.04509	673.290405
129.064804	26.683804
130.041306	55.606537
130.066055	130.188187
131.059509	55.371758
131.07402	74.495628
143.06015	1383.767578
144.05986	28.772913
144.081482	22.930576
145.076004	198.984039
146.096146	27.468327
152.060486	49.435608
154.065018	11.975638
155.072678	11.459023
156.079636	28.310741
157.076431	32.362202
161.067719	32.85965
165.070557	79.072304
166.073975	24.084682
167.081802	37.447411
167.085342	47.333855
168.08786	13.712141
177.069672	29.092085
178.078323	534.075623
178.102768	34.486053
179.073517	53.239807
191.096802	15.000125
192.092209	64.313385
193.077759	11.595118
193.088745	53.946625
193.101669	210.62352
194.096603	278.132904
203.071609	54.500637
204.079483	68.573021
205.072433	92.781769
205.080261	98.402382
206.082947	436.80423
207.095627	24.804031
208.099396	589.341797
209.109818	12.029473
219.090698	70.469185
220.099594	145.008606
221.094513	99.843063
221.10733	12142.96875
221.124252	19.098116
221.129227	97.28241
222.125641	13.73159
233.107071	45.686501
248.806564	15.182693
248.963928	17.288326
249.084366	20.943447
249.092072	30.841251
249.112518	30.648836
249.138443	37225.78125
249.155807	265.944519
249.597458	14.774803
249.607574	18.024601
250.082535	32.865005
250.114685	23.908186
250.401871	17.104069
250.460968	19.806843
250.523621	17.039106
250.638763	22.567364
250.871643	14.300841
250.880692	13.337334
251.062576	24.204811
294.191833	85.733414
294.199829	96.181831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223855
PEPMASS=409.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-191095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O
INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)
INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223855
SCANS=12372
41.043873	119.656067
43.022572	1926.003052
43.027996	104.588547
54.038094	409.617828
59.052116	5004.299316
59.058617	56.251064
69.047073	637.511047
81.046249	25674.296875
81.056839	107.660355
81.063065	30.147226
81.103729	36.149227
103.055389	107.223549
104.050087	455.92337
116.049896	127.546967
117.058037	77.354279
120.043571	113.813408
127.01722	73.189796
128.02623	1090.293945
130.024063	54.049561
132.044388	2056.12207
132.057968	54.821384
133.064636	76.779488
140.02681	377.068237
144.044617	2251.540283
146.061661	61.437534
160.039963	61.790913
160.075653	14461.861328
160.083679	74.829109
160.089508	182.755646
172.074509	164.861084
184.075912	138.056564
202.085999	298.744934
208.06395	3278.145264
208.075562	121.734749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223856
PEPMASS=426.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1
INCHI=InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
INCHIAUX=KXDIHAQCVNNLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223856
SCANS=12373
43.022095	103.0
53.018864	63.0
81.071198	83.0
92.050781	195.0
102.03421	23.0
119.061317	519.0
130.03801	104.0
147.066772	1235.0
148.074905	2245.339844
232.890976	72.0
297.13443	54.0
313.183289	67.0
357.161652	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223857
PEPMASS=437.914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162751 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1
INCHI=InChI=1S/C17H10Br2FNO2/c1-9-5-6-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-2-4-11(20)7-10/h2-8H,1H3
INCHIAUX=HIGROSKHHMDQGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223857
SCANS=12374
44.640732	64.0
74.016182	223.0
74.850441	78.0
95.030258	4279.0
113.040833	602.0
123.007614	167.0
123.024498	30166.798828
123.035423	1564.848022
123.051163	12.0
123.267288	53.0
123.520264	44.0
123.700111	36.0
123.705353	67.0
123.747284	12.0
123.759514	24.0
123.799698	28.0
123.932549	36.0
124.184448	11.0
124.243958	26.0
124.301735	23.0
124.350769	23.0
124.429596	24.0
124.808296	12.0
125.597351	22.0
126.145348	68.0
127.666924	29.0
128.006088	44.0
1063.913696	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223858
PEPMASS=397.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7815626 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
INCHI=InChI=1S/C19H32N4O5/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28)
INCHIAUX=XPPNPKIUPLMABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223858
SCANS=12375
44.054077	129.0
69.059319	100.0
84.045486	245.0
84.07988	187.867645
86.062492	112.0
93.070686	110.0
96.083633	210.0
107.074791	110.0
112.076019	242.0
122.096558	130.0
130.04808	226.0
130.084579	89.0
140.108994	261.0
147.075119	95.0
219.031708	84.0
258.144867	543.0
260.156891	82.0
261.054443	85.0
397.241211	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223859
PEPMASS=310.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1
INCHI=InChI=1S/C14H16FN3O4/c1-8(19)17-6-10-7-18(14(21)22-10)9-3-4-11(12(15)5-9)13(20)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,20)(H,17,19)
INCHIAUX=AUEIOPXLEWSKBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223859
SCANS=12376
43.022095	97.457405
56.053226	2495.503662
58.031921	1675.64856
60.047634	135.222809
77.04039	346.998352
83.031807	152.885117
95.028549	365.571198
97.044762	106.578934
101.041176	270.269135
103.055244	172.352539
109.045372	168.450119
110.040901	174.220093
112.056015	362.889008
121.008308	87.408081
121.045303	392.330353
122.040222	337.004852
123.033737	54.80825
123.05941	108.268486
124.05529	822.407166
128.049149	218.396591
130.066315	173.100143
133.046982	91.341446
135.047928	758.182007
137.040054	281.682037
138.034561	1011.289368
138.042374	160.29892
138.070679	172.773285
147.04808	312.820007
148.056168	609.142761
150.035477	1095.062134
150.071762	1351.973755
150.079895	100.450722
152.050247	42.402939
153.058395	63.936184
164.05098	1083.798462
169.07756	211.293304
173.07019	76.131683
176.050415	2794.987061
177.046173	126.12149
181.077713	1898.02356
182.025543	210.524536
195.09314	357.267853
207.093521	1495.551392
207.102402	60.052174
211.088196	91.219872
213.066315	810.244934
235.087769	723.28064
237.067825	1562.940063
268.108978	1698.448486
310.121246	64.952599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223860
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223860
SCANS=12377
56.053616	60.312111
70.06675	39.673016
72.08226	276.033722
98.060181	76.704872
98.09697	80.665245
100.076614	5512.493652
128.107422	8313.646484
129.105042	199.849701
129.257202	10.866692
292.112091	65.647461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223861
PEPMASS=365.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21
INCHI=InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3
INCHIAUX=UMGBFFAJXFXOIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223861
SCANS=12378
69.069763	21.0
82.066917	162.0
85.563477	11.0
96.080978	103.0
96.091751	23.0
119.085304	96.0
128.463165	11.0
132.04985	103.0
174.879135	11.0
175.099365	97.0
200.106049	87.0
215.127945	92.0
333.334473	48.0
365.187988	542.448792
453.87027	11.0
474.120483	11.0
542.486328	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223862
PEPMASS=317.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomoxiprole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1
INCHI=InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3
INCHIAUX=XVDXNSRMHBAVAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223862
SCANS=12379
39.028313	65.226372
41.043533	56.494804
43.059181	168.820511
115.054665	14771.489258
115.068634	64.033669
140.050034	67.719635
142.065125	4736.658691
142.07373	90.835754
143.079391	28.430685
184.113251	77.804817
231.092056	310.318481
232.099594	3324.661133
259.083893	44.532482
259.089874	65.738823
260.093903	3816.484619
274.109375	965.202576
275.096649	86.346924
275.117706	52882.207031
275.137238	383.256561
275.326721	14.80605
275.487976	26.613203
275.601257	37.646069
276.016663	19.52227
276.052338	13.718619
276.075165	18.165134
276.110535	41.825363
276.298553	16.723505
276.361206	18.45118
276.465668	20.498646
276.655243	11.2222
277.062469	11.943015
277.140717	14.726571
278.23465	28.896868
278.364227	29.531956
317.164551	3994.461914
317.183563	10.411915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223863
PEPMASS=444.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H23F2N3O4/c24-17-4-1-16(2-5-17)3-8-22(29)26-14-19-15-28(23(30)32-19)18-6-7-21(20(25)13-18)27-9-11-31-12-10-27/h1-8,13,19H,9-12,14-15H2,(H,26,29)
INCHIAUX=VIMUVKKYTMGPFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223863
SCANS=12380
45.038155	44.486115
56.052345	31.526855
91.054581	59.817944
95.03019	46.1502
101.039574	397.466309
103.055237	38.028133
109.045731	74.260086
109.06501	18.85623
110.040688	33.268562
111.047127	31.118284
115.054665	18.702551
116.048866	98.765732
118.066185	108.858704
121.045174	4502.150879
121.051476	13.381762
121.056496	27.276665
121.05999	24.205706
124.056282	119.379829
125.051498	58.079453
126.058105	35.270878
129.045929	128.149368
130.064545	51.711235
131.062302	63.753521
131.070892	14.733293
133.04512	17.381884
133.075455	38.276047
134.038483	25.283951
135.047913	296.180359
135.062775	25.418594
136.05574	297.591217
137.052002	101.782753
138.070938	56.831917
143.05899	30.808594
143.07309	47.030037
147.049179	30.477827
148.055832	987.117432
148.973175	40.78751
149.005753	12.880352
149.029724	12.50699
149.039749	15084.552734
149.052078	133.177994
149.064346	192.980621
149.097198	30.908571
149.111343	11.480001
149.888367	11.367654
151.066254	383.26358
161.061493	30.767488
162.070724	520.243164
162.080276	24.350882
163.067047	604.99707
163.078827	21.567129
164.063614	20.834398
165.083008	179.681473
166.066299	129.067001
166.081711	17.833197
167.099426	21.058199
168.080917	42.074856
169.077103	176.886826
171.092514	101.086029
174.058487	126.149887
176.075378	98.040596
177.081451	103.53862
179.099762	14.535743
180.081436	40.358688
180.094925	20.149666
181.07692	81.462776
181.089386	111.334023
181.097595	36.173756
187.067429	39.813896
188.073883	46.667469
189.082642	339.426422
190.065567	118.363525
190.083694	46.071411
191.078659	28.16852
191.09201	32.868076
191.096832	391.915771
195.092804	1295.960083
197.075531	31.752935
204.082321	40.959232
207.095001	79.44017
209.108078	360.681641
215.117737	294.294189
215.127747	22.114971
217.113052	15.428441
221.107239	35.023037
222.094299	44.981316
222.116348	24.189943
231.137405	30.419806
235.123184	1545.18811
235.138336	23.710968
241.096786	48.696842
250.134476	36.117138
251.143311	68.037292
251.149765	63.404968
296.136078	29.444742
296.14151	178.69635
297.125244	141.690674
322.121704	36.709145
327.129852	114.707497
328.119476	46.656723
350.167511	28.206898
354.139191	53.332935
355.145355	33.413113
400.183838	320.733185
444.156464	56.986778
444.172852	784.302429
444.17749	149.602829
445.164154	87.482399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223865
PEPMASS=520.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL545465 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
INCHI=InChI=1S/C31H41N3O4/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37)
INCHIAUX=VUGOJEFYZBZZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223865
SCANS=12382
22.711306	103.0
42.038994	26.0
42.572144	109.0
43.811562	101.0
45.347515	33.0
53.573746	107.0
56.052986	235.0
56.663059	29.0
58.068371	8747.0
58.075737	209.0
59.064545	252.0
96.070198	70.0
96.081581	255.0
103.087265	599.0
105.070694	129.0
115.957703	96.0
129.068085	199.0
130.642273	141.0
131.086716	4283.212402
131.104034	137.0
132.510468	12.0
141.070679	154.0
143.085526	270.0
146.095825	83.0
148.111679	1367.387817
154.080215	94.0
157.102158	1416.0
157.122726	54.0
158.32196	24.0
169.099335	501.0
169.107895	84.0
169.118103	42.0
172.113251	60.0
173.093369	94.0
175.477814	11.0
186.098846	79.0
186.137421	72.0
232.129395	56.0
232.136581	174.0
233.165588	604.0
233.255432	26.0
234.155823	11.0
259.764404	70.0
259.908691	89.0
260.164459	10319.261719
260.18222	12.0
260.197418	45.0
260.278503	29.0
261.156525	165.52005
261.285431	21.0
261.534271	25.0
261.826447	44.0
262.106079	54.0
262.177277	129.0
262.770142	30.0
375.211151	105.0
435.258209	246.0
436.282135	151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223867
PEPMASS=423.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162754 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)C1CCCCC1
INCHI=InChI=1S/C24H30N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h6-8,12-17,19,21H,3-5,9-11H2,1-2H3,(H,27,29)
INCHIAUX=KVBZBCOHJCIWJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223867
SCANS=12384
37.014652	65.96772
39.02792	94.704315
41.044346	215.342285
53.042908	165.536987
55.05756	11130.792969
55.06723	49.485447
55.517288	12.868989
55.776928	10.618619
56.408504	11.115754
68.052109	1396.345703
68.062469	28.627117
80.039406	38.497303
81.045746	71.899254
83.012901	98.666985
83.087082	20905.853516
83.098724	52.287849
83.133705	10.997789
84.199181	27.446291
88.040451	188.29631
91.055069	156.742462
93.071625	111.489906
96.054718	27.994122
98.026146	52.212143
100.07692	281.340881
106.03968	54.645302
107.072502	30.430159
108.056053	159.880081
110.072563	182.6651
115.054276	903.69989
116.047356	42.69273
117.070351	1308.884644
118.07634	73.254028
120.055618	83.570282
120.080406	59.806622
128.070465	2837.688965
128.108856	88.502594
130.064682	199.565796
134.072403	246.051559
145.092117	42.105453
146.096909	557.980103
158.09938	97.162758
160.086853	144.741669
180.080582	38.151085
180.102081	84.467682
184.08783	131.167709
186.102753	2130.681885
187.098816	64.394173
197.093689	114.287163
198.105896	233.802078
199.109619	435.066223
208.086548	117.201569
210.103073	1218.114502
212.118729	922.95343
220.088211	443.984192
221.094208	521.128296
222.1026	617.821289
224.118393	3556.671143
224.140015	46.208099
225.02124	17.743797
225.125916	4529.594727
225.144348	49.339764
226.123444	101.960457
226.136261	91.790428
236.118393	5515.25293
237.113602	114.306526
238.94249	21.203638
242.125366	73.874023
253.13562	115.053032
253.144485	4031.624512
254.127319	69.518143
264.113525	1621.646118
269.178467	61.001389
281.114349	519.717407
281.137024	99.079918
296.139099	4020.411621
296.163788	56.066685
296.171234	46.855736
296.189514	49.950523
297.433411	23.409996
311.148987	233.79718
313.124908	71.699928
313.166412	12550.418945
314.179138	147.828674
314.337708	29.179531
314.772247	12.719799
314.85318	24.802698
335.197266	77.643852
363.216614	93.565834
405.229492	57.593914
423.240021	798.927124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223868
PEPMASS=454.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223868
SCANS=12385
65.041588	665.710083
79.056572	193.434982
91.042496	99.520805
91.05542	34799.5625
91.067352	339.952515
91.6679	33.595581
105.071136	3263.058838
117.070885	64.804611
134.097626	213.52504
136.112244	1452.110229
195.116425	75.670349
246.101929	133.134262
273.091583	147.615097
274.098297	217.422302
291.100006	106.303314
316.131897	67.516579
317.138641	324.744904
436.191528	926.534668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223869
PEPMASS=476.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223869
SCANS=12386
99.045387	56.727306
385.12912	3421.636963
419.276611	53.241734
475.309479	84.533699
475.324707	75.314865
476.182983	1743.320557
477.279114	63.435066
478.153015	10.409172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223870
PEPMASS=423.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fispemifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2
INCHIAUX=NKZTZAQIKKGTDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223870
SCANS=12387
43.022861	123.071449
45.038242	2078.402344
45.042915	180.26799
69.072525	161.750061
91.055565	788.729492
103.055222	371.035858
107.049446	357.157928
115.055725	112.276764
125.015427	144.913757
128.060379	181.407867
133.065414	90.577339
139.031342	215.937576
141.069336	57.06543
163.032974	254.110306
165.069717	470.289032
167.084946	969.885559
179.082962	134.038605
183.08017	1795.585327
194.104187	100.071449
204.092865	284.607178
205.100967	1389.333252
207.078583	147.913757
209.099655	109.08535
221.097	455.32312
234.103851	82.651794
241.079849	135.842316
254.111664	71.375031
257.070648	125.547508
267.117218	120.702431
267.13504	57.09827
271.108215	188.687393
272.111816	230.38707
272.121368	676.732544
285.12381	231.853348
360.172729	692.03009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223871
PEPMASS=507.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C25H25F3N2O4S/c1-5-32-23(31)14-33-21-11-8-19(12-15(21)2)16(3)30-34-13-22-17(4)29-24(35-22)18-6-9-20(10-7-18)25(26,27)28/h6-12H,5,13-14H2,1-4H3
INCHIAUX=VTWVABRWWDEFAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223871
SCANS=12388
44.983425	118.969025
55.05851	51.562866
70.996162	255.837616
73.013229	444.414307
81.072853	46.495819
85.011917	441.170074
93.070923	208.089661
97.10154	39.521278
107.086006	63.116039
121.064529	327.884857
121.088943	136.068939
128.015121	37.264206
148.076797	101.397346
149.082367	517.413269
172.036453	118.336838
188.052826	339.380157
204.048126	249.978867
208.096344	914.934082
236.127411	921.917908
243.031006	116.82666
244.041229	380.611023
251.114334	124.680191
252.123917	289.195221
256.040039	2868.628174
257.047485	6203.311035
258.019989	179.622955
259.045654	95.999992
272.035095	6241.654785
273.028229	95.53302
274.032623	210.79277
274.052917	526.75177
507.158356	1326.431396
507.330383	243.269394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223872
PEPMASS=419.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223872
SCANS=12389
56.050217	267.701599
70.0653	246.122849
72.081032	255.06337
100.075783	6165.094727
100.085976	114.497772
128.106659	9482.118164
128.120285	89.275482
128.123413	154.809143
128.885086	15.068556
292.113281	164.724182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223873
PEPMASS=356.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BATANOPRIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O
INCHI=InChI=1S/C17H26ClN3O3/c1-5-21(6-2)8-7-20-17(23)13-9-14(18)15(19)10-16(13)24-12(4)11(3)22/h9-10,12H,5-8,19H2,1-4H3,(H,20,23)
INCHIAUX=ZYOJXUNLLOBURP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223873
SCANS=12390
43.017948	850.486206
44.050083	518.232117
45.033173	116.252434
53.037975	85.268105
84.080978	135.8992
86.059807	601.642944
86.09642	5062.743164
90.033592	133.457001
100.112061	1039.319336
109.052994	264.20755
114.010689	1562.13855
116.00811	168.650574
126.011711	217.170273
134.047302	411.050842
135.067307	214.595932
140.013184	158.608643
140.997513	431.605072
141.07666	129.930542
144.019394	160.012711
146.0578	102.211349
148.063782	74.463783
154.028793	37.378654
160.076462	649.958923
161.083664	2782.398926
161.100861	68.855148
162.054657	206.34053
166.042175	123.296486
168.008667	3653.647949
168.993652	441.673035
170.000717	9675.749023
170.036743	271.122406
171.997726	900.00769
177.066238	86.45108
177.079224	156.750534
181.017105	100.495132
181.029785	110.22406
182.024521	757.125549
184.050629	84.11055
194.037277	690.376953
196.052734	1272.651123
198.033752	352.030792
211.026321	313.952148
212.035126	15972.208984
212.054001	179.584076
214.032211	2243.872803
214.051727	389.680817
222.033569	539.905151
223.064697	180.727844
224.029114	93.463783
240.04332	3470.713623
240.062637	167.091064
241.051743	200.870819
242.039627	610.285522
265.068756	248.103943
265.07608	422.888428
283.064606	100.466751
283.085144	16161.435547
283.103271	73.268105
284.487671	44.312157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223874
PEPMASS=353.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ANILERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
INCHI=InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
INCHIAUX=LKYQLAWMNBFNJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223874
SCANS=12391
42.033775	644.1651
50.015282	54.594826
51.022751	86.806938
53.038666	156.922043
54.033588	408.22406
65.038338	338.589417
67.053429	457.947632
77.038437	4554.537109
77.044518	77.871872
79.054161	2040.095581
80.049362	487.798187
91.054031	3455.419678
92.049332	1817.078613
92.059357	69.429375
93.057129	4519.105957
93.069862	5116.129883
94.064911	5927.431152
94.53112	22.67824
94.766006	14.714195
95.04921	408.208557
102.047104	242.898712
103.045227	43.450527
103.05407	21192.796875
103.066795	168.927856
103.318611	10.667631
104.007576	16.684584
105.04425	253.075531
106.060783	62.209797
117.057144	155.295502
118.064865	4406.230469
118.075127	116.589951
119.057777	63.119617
119.782677	14.758119
119.834236	57.155411
119.893204	84.023216
119.989365	31.398689
120.018692	72.250359
120.039581	37.355888
120.051178	82.654305
120.070091	128.036575
120.080894	181924.09375
120.094101	3959.384521
120.24649	28.249807
120.286842	25.208599
120.323891	24.97571
120.349731	19.390743
120.398827	464.286713
120.405663	442.981415
120.622978	17.415567
120.679924	35.837887
120.692001	28.466167
120.697838	25.482588
120.721176	37.463562
120.778336	34.852692
120.809242	49.590393
120.844742	15.093491
120.88533	20.653122
120.896698	57.805603
120.942001	28.048094
120.951408	63.663975
120.968216	52.408138
121.01445	19.623205
121.063759	353.497314
121.077011	577.779236
121.132698	20.484488
121.185371	20.036341
121.22142	13.623557
121.28643	25.583586
121.339912	20.185429
121.380318	19.42057
121.409622	16.150143
121.757721	23.662706
122.078903	12.456185
122.156143	19.878145
122.227928	37.365078
122.515114	29.711327
131.060364	297.016357
190.123001	66.526764
232.13356	102.388565
234.149918	50.503986
246.147369	377.194519
260.161682	161.545563
261.17337	34.555737
279.185242	609.900879
280.190125	204.689636
310.157898	21.465487
325.191589	202.377914
353.222778	3922.341797
353.237	60.450424
353.25528	102.088982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223875
PEPMASS=294.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FS-32 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCCN(C)C)nc2-c1ccccc1
INCHI=InChI=1S/C19H23N3/c1-15-10-11-18-17(14-15)19(16-8-5-4-6-9-16)20-22(18)13-7-12-21(2)3/h4-6,8-11,14H,7,12-13H2,1-3H3
INCHIAUX=RPMHNSAROBYJCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223875
SCANS=12392
42.03389	93.684799
43.041176	33.427555
44.049782	75.366646
50.016636	39.463196
51.022949	555.281006
58.065166	4425.44043
58.070206	94.57653
58.0755	40.848763
59.061951	26.670923
63.022518	19.398493
65.038376	97.110268
71.073265	46.816456
77.038582	9358.032227
77.049095	57.856998
77.477066	28.750269
77.842957	20.431219
78.036476	40.906826
78.046417	62.03138
79.054176	332.08136
84.08036	56.23175
86.096436	1832.33252
86.102585	37.065281
86.11116	44.157845
89.038307	238.123489
91.054001	1198.189331
91.059273	63.626572
93.069832	47.219631
95.048698	473.216522
102.031044	16.556221
104.017784	29.919764
104.042183	67.437355
104.049309	6563.490234
104.05687	31.667122
104.060921	113.084023
105.047592	306.043365
105.058281	93.940872
105.067543	23.62602
105.663574	23.394506
106.064972	44.194183
109.064842	37.068443
115.055397	125.943275
116.050072	716.516968
116.061523	24.891226
118.065254	909.365417
119.060448	119.274887
128.061905	45.849556
129.044861	420.871185
129.072769	24.903494
130.039429	30.488071
130.06546	157.009293
131.06131	174.41925
131.07164	91.555115
143.060577	1405.238037
143.068634	48.564907
144.05574	99.593559
145.075821	630.325684
146.096405	104.774811
151.052048	96.96035
152.063156	61.944836
155.062225	39.129025
155.073792	30.850086
156.081085	31.729174
157.088898	54.657978
161.069748	39.071205
165.069916	30.201361
166.076462	50.869728
167.084061	39.891884
177.072357	96.759117
178.076904	688.715454
179.072006	125.666458
181.08757	114.907196
182.091202	44.874496
190.064636	43.720642
192.09314	68.143974
193.076675	46.10664
193.091263	32.562237
193.100662	137.730011
193.10463	37.791805
194.09642	534.070129
194.105392	39.771362
203.075912	41.699623
204.081055	57.502369
205.076828	287.79837
206.084961	493.761353
208.100281	976.797058
208.106445	22.025835
219.092422	138.016342
220.098511	105.600189
220.695221	20.833124
221.09346	21.404716
221.10733	15031.576172
221.126617	67.640434
221.13588	22.332527
222.100983	31.309097
222.979538	15.726003
233.105103	63.944557
233.111954	35.081707
234.113266	81.692589
248.134842	16.412363
248.921082	20.200624
249.138794	48026.363281
249.152695	19.83366
249.158997	309.873749
249.596359	23.546371
249.605545	26.287851
250.063446	24.20718
250.092392	31.786619
250.467514	18.328379
250.687378	16.309128
250.722565	27.299868
251.014938	16.060154
251.154877	27.140186
294.19873	183.556519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223876
PEPMASS=317.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomoxiprole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nc3c(ccc4ccccc43)n2C(C)C)cc1
INCHI=InChI=1S/C21H20N2O/c1-14(2)23-19-13-10-15-6-4-5-7-18(15)20(19)22-21(23)16-8-11-17(24-3)12-9-16/h4-14H,1-3H3
INCHIAUX=XVDXNSRMHBAVAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223876
SCANS=12393
115.034721	17.508383
115.054062	13962.209961
115.066513	80.422424
116.019234	12.60748
116.050095	37.303947
116.065018	86.027084
129.055557	127.768143
142.065048	4712.712402
142.076889	90.385239
231.091278	404.841614
232.099304	4217.374023
244.102066	94.313499
259.084351	140.595322
259.090881	52.479389
260.093933	4182.798828
274.110535	865.262756
275.099609	64.133102
275.117859	53882.703125
275.137238	530.521545
275.598999	24.310499
275.692352	17.990154
276.082794	22.57622
276.108917	106.793625
276.145477	52.577164
276.359497	16.148006
276.366119	14.007124
276.385773	16.058012
276.395721	24.614861
276.640869	16.236128
276.736023	13.924114
277.041779	21.718294
277.059448	15.174661
288.130157	43.421726
302.143768	63.079582
317.164703	4145.835938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223877
PEPMASS=409.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-191095 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(N(Cc2ncc[nH]2)c2ccc(Cl)cc2)C1O
INCHI=InChI=1S/C22H21ClN4O2/c1-22(2)21(28)20(17-11-14(12-24)3-8-18(17)29-22)27(13-19-25-9-10-26-19)16-6-4-15(23)5-7-16/h3-11,20-21,28H,13H2,1-2H3,(H,25,26)
INCHIAUX=SMIKIPXIDLITMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223877
SCANS=12394
43.01807	1196.848755
54.033871	422.540558
59.049221	3474.111572
59.057487	30.050785
69.04464	688.596802
77.039459	126.778252
81.032585	71.724304
81.044678	19035.470703
81.052139	172.165359
81.062004	13.478909
81.356529	13.874124
81.624107	17.479565
81.867096	15.180031
82.042328	138.333481
82.997726	56.407902
104.049988	284.886139
116.049622	129.17276
120.045624	44.09322
128.026596	568.436035
130.023071	68.500076
132.044083	1177.143433
132.054688	102.800423
140.024323	38.248562
140.049484	13.910979
144.043884	1745.915527
157.044876	56.710079
160.075577	10750.374023
160.088974	28.024408
172.076218	308.629364
178.083786	55.643398
184.072952	127.255722
202.087265	186.098358
208.063873	2118.318115
210.061569	272.634735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223878
PEPMASS=426.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-4965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c(Cl)ccc(OCc3c4ccc(N)nc4n[nH]3)c2)cc(Cl)c1
INCHI=InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
INCHIAUX=KXDIHAQCVNNLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223878
SCANS=12395
65.037628	61.274223
67.042709	67.946487
70.051262	16.902962
79.041908	187.46727
92.049957	442.682831
94.052818	1201.984009
102.034523	508.907074
104.037788	204.013687
107.051537	111.455765
119.06015	2006.141357
120.06855	326.960602
131.047897	721.738708
147.066406	8283.376953
147.080231	109.24337
147.086456	31.859835
148.032822	15.518663
148.056854	143.798889
148.065659	74.430046
148.074219	31026.0
148.085815	208.949371
148.092377	100.030296
148.193787	37.428883
148.961731	20.993158
149.383499	20.123266
426.057709	17.178066
427.057648	103.190788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223879
PEPMASS=437.914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162751 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cc(F)ccc1
INCHI=InChI=1S/C17H10Br2FNO2/c1-9-5-6-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-2-4-11(20)7-10/h2-8H,1H3
INCHIAUX=HIGROSKHHMDQGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223879
SCANS=12396
73.013474	107.729897
74.014717	563.873718
75.022766	941.730042
95.028992	14414.558594
95.041336	126.337624
113.03933	2896.925537
122.965866	206.58049
123.024002	115455.40625
123.036301	6504.294434
123.148666	43.954025
123.346291	181.523026
123.353302	192.028793
123.672249	33.091949
123.726929	27.21839
123.769226	25.522987
124.143013	48.086208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223880
PEPMASS=397.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7815626 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
INCHI=InChI=1S/C19H32N4O5/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28)
INCHIAUX=XPPNPKIUPLMABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223880
SCANS=12397
44.013493	57.0
82.06601	120.0
84.080101	362.0
84.094505	119.0
88.040016	52.0
93.715378	12.0
94.677231	37.0
96.083794	88.0
100.074844	22.0
101.070297	106.0
112.07753	85.0
122.095398	99.0
124.109825	98.0
129.10199	118.0
140.105942	841.938293
147.076218	82.0
216.133102	90.0
258.14389	1576.09729
397.233429	116.0
397.237	129.378372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223881
PEPMASS=310.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antibacterial compound 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1c(F)cc(N2CC(CNC(C)=O)OC2=O)cc1
INCHI=InChI=1S/C14H16FN3O4/c1-8(19)17-6-10-7-18(14(21)22-10)9-3-4-11(12(15)5-9)13(20)16-2/h3-5,10H,6-7H2,1-2H3,(H,16,20)(H,17,19)
INCHIAUX=AUEIOPXLEWSKBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223881
SCANS=12398
43.018173	92.315521
56.049648	2032.171265
58.028599	2456.486084
60.044811	202.953445
72.044991	120.257019
75.021782	124.432526
97.04425	424.356079
103.052872	265.817688
109.042252	116.654053
110.038887	302.969574
121.007111	288.443787
122.037354	167.099442
123.061028	134.368958
124.055374	705.539062
128.04895	490.130615
130.065384	510.905243
135.047684	630.134949
137.040146	160.506241
138.034805	1697.840454
138.072342	292.43457
147.04686	581.663452
150.035141	1365.456421
150.071106	2234.677246
150.078583	198.035492
164.01503	237.424728
164.050766	480.93396
169.075623	253.702042
176.050186	2737.087646
181.076736	1480.181152
182.024994	334.345947
195.093689	666.483398
207.093094	1980.057617
213.064331	477.782043
235.087677	1013.807678
237.066681	1827.264893
250.097305	102.936424
268.108246	1843.748291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223883
PEPMASS=326.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Salmisteine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CSC(=O)c1ccccc1OC(C)=O)C(=O)O
INCHI=InChI=1S/C14H15NO6S/c1-8(16)15-11(13(18)19)7-22-14(20)10-5-3-4-6-12(10)21-9(2)17/h3-6,11H,7H2,1-2H3,(H,15,16)(H,18,19)
INCHIAUX=QLOBGRBOWVVKIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223883
SCANS=12400
35.22467	100.0
43.018879	122.0
58.996391	89.0
65.038094	791.0
65.042953	139.0
65.084763	86.0
76.021187	315.0
79.053635	149.0
80.948662	118.0
84.95945	65.0
93.033119	1659.950928
93.612015	11.0
101.024506	78.0
104.999939	84.0
109.065216	55.0
121.016602	12.0
121.028481	18488.242188
121.039444	974.0
121.651527	40.0
121.888962	21.0
122.091927	35.0
122.183922	42.0
122.399292	13.0
123.770615	22.0
125.237442	13.0
146.02858	257.0
163.0392	363.0
197.748672	11.0
460.199585	11.0
611.546509	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223884
PEPMASS=444.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(F)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H23F2N3O4/c24-17-4-1-16(2-5-17)3-8-22(29)26-14-19-15-28(23(30)32-19)18-6-7-21(20(25)13-18)27-9-11-31-12-10-27/h1-8,13,19H,9-12,14-15H2,(H,26,29)
INCHIAUX=VIMUVKKYTMGPFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223884
SCANS=12401
45.032963	161.538467
56.050095	284.849426
72.045479	58.512058
75.022385	160.515289
88.074394	68.579216
91.053658	230.86673
101.039185	926.480347
109.043983	348.139679
111.046837	89.790009
115.054169	67.66021
119.048836	79.730568
121.044594	10198.503906
121.056252	158.774231
121.061394	94.564369
121.79071	32.781704
129.045319	411.314331
131.060089	92.412575
131.073044	81.676949
133.044983	56.977261
134.040802	31.892448
135.047195	253.543076
135.059998	105.020874
136.055542	350.699524
137.064743	163.530136
142.063568	100.291344
143.059998	137.0802
144.068939	31.510019
148.055328	2540.112305
148.066589	133.245651
149.03952	34562.796875
149.052155	359.000153
149.142761	13.326822
149.922821	19.453852
150.07225	492.511963
150.244827	29.308168
150.588989	13.631129
150.910126	13.715998
151.066711	477.3367
153.082123	417.10611
156.070511	37.903309
158.081604	71.630096
161.050247	55.856155
161.063339	54.092304
162.071335	845.615295
163.06636	527.843384
163.080048	87.888527
165.083267	462.92215
166.065887	551.587646
167.098831	62.408253
169.07579	579.44165
171.09285	110.752892
172.056229	126.924774
174.057709	441.488037
177.081894	379.562103
179.098206	135.689133
181.075378	381.934631
181.092331	117.915245
183.089294	65.389046
189.082489	905.589539
190.069046	311.028259
191.082275	58.751274
191.098648	763.994568
195.092651	2706.512451
196.090698	14.07723
197.118484	26.358135
199.10965	79.845924
201.080292	11.848392
204.082199	87.908607
205.114029	73.779366
207.091904	97.028229
208.112778	119.525925
209.108353	667.964783
209.114273	18.4807
215.118271	417.512573
217.114334	114.442978
221.109421	175.6987
223.123917	116.219414
235.124374	3406.068848
236.118622	14.431212
239.121964	79.076416
241.0961	337.971283
251.142273	138.66188
294.12796	186.160324
296.141968	190.321671
297.122681	344.138702
327.131989	155.595963
328.124725	339.283478
342.143433	65.257957
354.138489	78.32708
355.149597	73.834412
400.182495	997.213562
400.205902	44.303402
444.171722	2556.692627
445.199249	35.923401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223885
PEPMASS=520.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL545465 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CC2(CCN(C(=O)C(CCCc3ccccc3)NC(=O)C(C)(C)N)CC2)c2ccccc21
INCHI=InChI=1S/C31H41N3O4/c1-4-38-28(36)24-21-31(25-15-9-8-14-23(24)25)17-19-34(20-18-31)27(35)26(33-29(37)30(2,3)32)16-10-13-22-11-6-5-7-12-22/h5-9,11-12,14-15,24,26H,4,10,13,16-21,32H2,1-3H3,(H,33,37)
INCHIAUX=VUGOJEFYZBZZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223885
SCANS=12402
41.039215	126.138206
42.033764	83.152443
44.049965	46.696579
56.049793	458.775482
58.004738	23.374352
58.052094	84.423531
58.065132	22021.273438
58.073509	249.181641
58.286137	24.213037
58.534248	38.142132
58.583004	10.255715
58.62595	14.86397
58.749432	20.290901
59.062016	66.029617
70.064941	66.578712
82.064636	144.025299
86.060623	56.975204
91.053421	292.277496
95.072449	37.294617
96.078812	84.527924
103.0868	1182.39563
105.070198	264.064606
115.053841	61.48011
117.06855	40.296333
128.059082	38.732929
129.070099	417.932526
129.076279	83.634727
130.293228	15.40238
131.085327	8144.070801
132.096024	110.454323
132.213837	25.518227
135.04306	54.26535
141.069016	248.736191
143.085556	584.376709
148.112167	4077.058105
148.127106	37.337658
157.101593	2093.234131
157.113403	84.438965
158.109894	55.162739
169.101379	1181.880371
186.127991	448.39743
197.09668	47.363777
203.106064	40.50742
204.103775	12.250434
216.136948	19.718086
232.132019	406.646088
233.16478	1872.877197
234.172241	36.042473
244.132401	74.090988
260.148956	126.026024
260.164185	27452.212891
260.175812	29.865843
260.183929	167.020935
260.328888	13.154308
261.11322	14.780909
261.156921	129.087204
261.196198	25.285873
262.163361	117.883072
263.316467	13.861657
418.237549	39.398853
435.261078	115.953064
435.266144	598.926208
435.296661	36.719936
436.254303	33.094837
436.273254	72.346077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223886
PEPMASS=476.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223886
SCANS=12403
224.045807	164.568802
385.129059	5422.157227
386.090424	25.123289
415.276733	47.511562
475.32135	102.380447
475.329987	79.436371
476.182037	2441.743408
477.322144	60.142132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223887
PEPMASS=454.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141835-49-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCc1ccccc1)C(=O)Cc1c2cccc(OCc3ccccc3)c2cc(C(=O)O)c1
INCHI=InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
INCHIAUX=VPJQGXIZXVPFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223887
SCANS=12404
65.038261	1441.805786
69.07045	109.505898
91.035988	21.223314
91.042191	104.27079
91.05423	127778.289062
91.065857	3129.574463
91.268196	54.435493
91.330902	348.625092
91.593895	32.823509
91.865593	43.317616
92.171951	34.294041
92.751366	11.835298
103.054077	318.989197
105.069687	11957.652344
136.111588	3630.037354
167.086975	70.45874
183.045471	237.211853
201.053192	194.435822
247.111145	209.423706
258.103149	53.95285
273.088837	355.850769
274.098419	411.199493
317.141602	1453.984009
436.192993	1856.778198
455.210388	102.22364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223888
PEPMASS=423.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fispemifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H27ClO3/c27-16-15-25(21-7-3-1-4-8-21)26(22-9-5-2-6-10-22)23-11-13-24(14-12-23)30-20-19-29-18-17-28/h1-14,28H,15-20H2
INCHIAUX=NKZTZAQIKKGTDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223888
SCANS=12405
45.033443	2702.649902
55.018742	239.895935
91.053947	1090.259277
103.053452	593.01593
107.049019	688.39624
121.061935	94.113754
127.052879	154.746918
131.051331	104.69841
139.031616	240.568771
141.069748	198.477951
153.069778	121.628746
156.088638	79.7425
165.069794	446.176361
167.085587	1222.73938
178.076401	261.550262
183.080811	1879.013672
190.078278	173.694
193.099472	186.179001
194.073105	168.385361
202.071121	88.779541
203.087219	282.79187
205.102783	1281.19458
207.08223	227.745148
254.107193	83.65432
272.120605	1080.553345
298.136078	85.018517
317.108826	85.893295
335.118713	125.793648
360.170135	333.230133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223889
PEPMASS=507.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C25H25F3N2O4S/c1-5-32-23(31)14-33-21-11-8-19(12-15(21)2)16(3)30-34-13-22-17(4)29-24(35-22)18-6-9-20(10-7-18)25(26,27)28/h6-12H,5,13-14H2,1-4H3
INCHIAUX=VTWVABRWWDEFAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223889
SCANS=12406
44.978943	167.294968
55.054874	97.859627
58.995182	97.740311
70.994751	167.794968
73.010551	219.703888
85.011009	223.516907
91.053406	112.654358
107.084679	73.558624
109.100471	54.390091
121.063911	166.93486
132.081329	68.712364
149.083466	322.7677
172.037491	52.908894
178.085754	87.980743
188.054108	169.164856
188.999268	103.609901
208.09787	468.259613
235.119812	155.963837
236.126846	318.440674
244.040894	277.157593
256.040955	1520.553467
257.030792	75.373993
257.048645	4165.230957
258.019043	70.667183
259.043396	145.434998
272.0354	3466.182617
274.028656	136.981705
274.053436	116.434204
507.145264	65.110474
507.158478	349.558533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223890
PEPMASS=365.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(8~{a}~{R},12~{a}~{S},13~{a}~{S})-12-ethylsulfonyl-3-methoxy-5,6,8,8~{a},9,10,11,12~{a},13,13~{a}-decahydroisoquinolino[2,1-g][1,6]naphthyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CCCC2CN3CCc4c(ccc(OC)c4)C3CC21
INCHI=InChI=1S/C19H28N2O3S/c1-3-25(22,23)21-9-4-5-15-13-20-10-8-14-11-16(24-2)6-7-17(14)19(20)12-18(15)21/h6-7,11,15,18-19H,3-5,8-10,12-13H2,1-2H3
INCHIAUX=UMGBFFAJXFXOIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223890
SCANS=12407
80.949333	68.549377
123.04348	70.570892
136.048721	29.511517
193.083649	101.665611
207.098709	18.188311
217.120255	26.421167
223.094849	51.181095
249.112198	48.729679
263.125031	14.988482
305.172882	26.073868
306.140991	31.697975
307.146454	48.275482
307.151947	32.900517
365.157745	82.614441
365.183228	59.480408
365.19519	112.406471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223891
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acoxatrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)
INCHIAUX=WSWPNPUMDWOKAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223891
SCANS=12408
39.022377	95.094711
41.038391	28.160749
42.03371	826.954712
43.017639	495.436096
44.049561	2810.597412
56.049564	599.597778
58.065086	2497.727783
58.072922	62.454601
65.038612	163.195663
67.054115	383.749939
68.049477	614.352112
69.070717	95.935226
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212.1436	496.570465
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214.158936	6798.219238
214.177902	83.074821
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230.11763	151.425461
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233.164429	71.082497
244.134262	82.569176
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271.18399	269.727234
273.195709	4580.537598
273.21582	111.033066
294.1492	690.662903
303.16983	64.714211
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320.154205	95.921928
320.164642	2604.000977
320.186554	110.160004
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322.179749	18635.09375
322.200867	54.820004
324.191895	172.863647
339.20752	95.509689
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381.18869	77.914467
381.193237	126.830368
381.217346	29024.041016
381.241882	147.062347
381.471893	10.10316
382.131714	24.80501
382.187775	29.540693
382.264526	68.693504
382.310608	24.433382
382.492523	31.518555
382.505188	16.322746
382.640686	24.557255
383.023376	11.908139
383.48053	38.920822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223892
PEPMASS=290.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TACLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
INCHI=InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2
INCHIAUX=BFHGFZIDLRXFJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223892
SCANS=12409
84.080246	95.080345
91.054527	66.566147
128.061478	38.581116
143.070984	14.692785
207.119522	30.648476
290.189056	540.918518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223893
PEPMASS=414.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lasofoxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2
INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
INCHIAUX=GXESHMAMLJKROZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223893
SCANS=12410
39.022675	216.435165
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107.048836	1070.319458
115.05204	55.849483
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121.064011	316.752167
127.053917	413.706604
129.069	316.655548
129.074905	48.575718
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133.06546	41.481258
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155.060776	92.179977
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157.06456	134.561844
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211.072906	71.076164
221.097336	51.789696
222.102814	53.769146
223.11264	4722.750977
223.130096	73.249634
224.126526	23.917408
413.234222	47.407501
414.242828	14911.670898
414.264648	51.393044
414.274567	54.783798
414.600067	40.859264
416.565735	16.892189
720.722229	12.46711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223894
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deramciclane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
INCHI=InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3
INCHIAUX=QOBGWWQAMAPULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223894
SCANS=12411
39.022316	35.194057
41.038227	201.867645
43.055195	249.745499
43.060673	26.693739
53.039284	86.202637
55.054153	348.776917
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65.038307	143.656036
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103.054947	110.950882
105.069473	2062.315674
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109.101204	2463.852539
109.109337	78.346764
115.053482	973.534058
117.069885	501.86618
119.085312	485.406067
120.090149	26.393408
121.101059	166.176926
127.054733	97.581139
128.061951	1924.843262
129.069595	7745.800781
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131.086288	208.758408
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141.069153	305.632416
141.077911	33.143932
142.077362	2215.030029
142.09581	39.377628
143.092392	52.970573
145.100967	106.994469
155.085037	108.492882
157.101089	11371.860352
157.109604	37.282566
157.114899	105.798073
157.126022	21.273552
157.839539	17.174856
169.0746	49.084579
169.100815	39.141319
171.117218	204.235413
191.089554	58.190231
213.164551	1370.667969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223895
PEPMASS=286.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
INCHIAUX=BQJCRHHNABKAKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223895
SCANS=12412
42.033405	71.068871
43.01791	153.08876
44.049583	719.246033
55.017941	501.326233
56.04797	102.225365
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58.064972	836.606689
67.053658	132.574661
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184.049515	224.186371
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190.076431	165.219971
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193.065079	311.757629
196.0867	80.72802
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198.065903	18.188883
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200.074905	67.597389
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201.071426	118.021629
201.091095	2419.136963
207.079437	92.816399
209.059204	891.921204
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211.076355	1108.321289
213.055695	151.739899
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218.065704	41.783573
218.074112	52.884178
219.080109	287.180267
221.096558	354.993378
225.090012	35.134468
225.096039	97.420723
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237.091599	352.725189
237.099884	41.698219
239.106689	165.804184
258.111969	90.91526
266.119354	56.256763
268.132904	793.447876
286.143829	17712.244141
286.160248	44.343716
286.166107	88.706245
286.187103	36.365978
287.387115	27.19088
288.134094	25.183054
288.728546	15.089274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223896
PEPMASS=377.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-44-3888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1
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INCHIAUX=BHOGTSLQMNCJHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223896
SCANS=12413
30.247911	154.0
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332.190277	84.0
377.185699	157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223897
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223897
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115.054054	3322.43335
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187.097046	329.532501
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201.114914	723.327087
203.09436	821.565002
204.101578	4682.619141
206.117645	9158.962891
216.102554	201.177338
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231.113708	192.429932
232.132767	2058.371338
247.143799	765.814758
266.118683	185.157867
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284.130524	654.344849
294.112488	389.144043
310.143799	3593.471924
311.177582	204.060989
323.139069	183.080887
335.175751	729.360413
337.153778	869.962402
353.18573	19218.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223899
PEPMASS=414.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SKL-NP [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C22H27N3O5/c1-28-18-9-8-17(14-20(18)29-2)24-10-12-25(13-11-24)21(26)15-19(30-22(23)27)16-6-4-3-5-7-16/h3-9,14,19H,10-13,15H2,1-2H3,(H2,23,27)
INCHIAUX=HMSSTVIZRKGLHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223899
SCANS=12416
42.033913	266.923676
44.049816	85.824745
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56.056992	20.119909
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96.043098	108.461685
103.053932	5246.14209
103.062218	82.798561
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192.102097	806.979492
193.099258	86.387711
200.1073	45.600868
204.100998	425.05661
206.118698	124.383369
217.097961	42.022934
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219.08017	73.525879
219.087448	25.864401
220.120651	2636.080078
220.139023	77.75679
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221.113831	47.326122
221.128403	11838.175781
221.151749	25.634457
222.140915	37.438942
223.133392	91.314568
223.164459	24.391283
234.092346	32.484283
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247.10524	40.03685
249.123581	10307.250977
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250.115601	24.872747
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262.13269	217.039352
310.142303	108.849152
310.168274	106.849922
322.166321	73.202339
337.155426	117.758804
353.186188	1247.47644
354.177185	42.175716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223900
PEPMASS=436.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SKL-NP [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(N2CCN(C(=O)CC(OC(N)=O)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C22H27N3O5/c1-28-18-9-8-17(14-20(18)29-2)24-10-12-25(13-11-24)21(26)15-19(30-22(23)27)16-6-4-3-5-7-16/h3-9,14,19H,10-13,15H2,1-2H3,(H2,23,27)
INCHIAUX=HMSSTVIZRKGLHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223900
SCANS=12417
56.049931	155.647018
79.021645	25.251703
83.060204	58.297089
84.044464	42.295956
105.068779	27.198601
109.065773	48.312862
131.049835	137.956284
147.069046	31.027269
149.083115	35.638824
162.090973	600.368408
164.069794	122.685898
166.087067	158.591644
174.088318	16.859539
178.087708	17.685946
179.093857	252.913071
190.085907	29.006454
218.105179	262.128113
220.122238	36.221951
221.129471	139.287384
234.10199	34.475124
249.123917	550.308044
345.124603	16.85091
353.188416	125.655106
375.165009	368.098724
375.171448	62.022812
436.187714	86.102386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223901
PEPMASS=421.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163072 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24)
INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223901
SCANS=12418
421.207214	728.469543
421.232025	27.415012
422.208038	43.53371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223902
PEPMASS=399.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163072 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24)
INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223902
SCANS=12419
39.023083	71.287788
42.033253	68.968025
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45.033638	3851.691162
45.037903	61.623665
56.04937	100.457405
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60.079781	62.821033
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92.049408	4209.299316
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224.069412	46.585873
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239.11586	125.888481
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251.1026	94.352798
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255.137207	247.007202
265.119965	52.211647
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266.162567	109.181595
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268.142822	116.578384
279.122528	581.282349
280.129547	622.102478
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293.138733	57.025032
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296.155792	73.270966
296.164459	70.312004
308.162445	1778.859253
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310.141052	4053.439697
310.152679	88.589592
310.178284	81.636841
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324.192291	45.899899
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326.13797	56.991661
326.173706	52.119488
328.154022	114.79213
329.156219	55.812263
336.156799	9011.995117
336.177734	108.056641
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354.167267	1457.715942
354.202087	122.130539
354.220825	52.566311
381.214203	133.540314
382.175842	52.175926
382.198639	30608.570312
382.223663	314.76416
383.147644	44.78027
384.208435	130.651611
399.225098	4622.249512
400.20932	5059.573242
400.264099	62.134418
401.216309	110.085487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223903
PEPMASS=349.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxefazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223903
SCANS=12420
45.033676	137.731201
58.96032	13.109808
70.0299	73.109138
89.03701	150.57753
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109.044601	480.629395
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122.039871	415.733459
123.023468	76.099007
125.014656	820.475037
127.014908	161.870239
136.974014	25.215645
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162.013855	74.783318
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230.027939	48.806618
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253.054276	40.691914
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276.060608	139.255341
285.059662	135.184006
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303.068848	4241.497559
303.078766	165.595261
304.052856	60.226601
331.062897	216.71431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223904
PEPMASS=286.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INTRIPTYLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12
INCHI=InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
INCHIAUX=OKCODFSHDQKCQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223904
SCANS=12421
30.461645	49.0
141.06987	99.0
158.599518	48.0
171.871185	92.0
202.076141	69.0
203.167145	117.0
204.49234	79.0
215.086304	465.59726
215.366623	12.0
224.066147	79.0
226.079559	3516.169189
226.120911	13.0
227.206238	29.0
227.324631	26.0
239.085678	2964.330078
240.11409	12.0
240.123825	71.0
240.542618	14.0
240.78627	15.0
241.05278	151.0
241.081253	38.0
241.100632	12682.575195
241.115677	121.0
241.312973	18.0
241.776764	111.0
241.893997	11.0
241.911102	55.0
242.00882	36.0
242.456146	17.0
242.65918	31.0
243.043442	11.0
243.087524	11.0
243.249161	23.0
243.457428	42.0
244.571274	24.0
245.134064	11.0
286.291168	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223905
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223905
SCANS=12422
43.017727	119.929733
56.04908	467.016785
79.055405	72.801399
93.007843	54.051617
106.064644	58.501968
107.072128	226.276001
107.088242	75.626518
110.991165	201.843262
115.054855	196.228012
118.067459	85.780678
128.049759	107.886497
131.048645	70.141945
133.064438	61.517216
142.065735	171.364731
144.080261	165.866959
155.060379	95.953178
157.075897	24.011896
168.070007	83.316505
169.078247	180.421631
179.05899	100.964935
181.070618	59.189068
192.055908	80.015312
194.064651	35.900169
196.086884	324.091888
206.072479	62.472122
208.07283	539.304016
222.09053	56.166878
223.075134	51.404144
223.09761	248.130493
238.060989	2732.319824
239.057327	157.267426
239.28299	25.531267
249.077927	426.238037
256.074585	167.649689
263.057159	68.810059
264.09726	57.313274
265.100372	26.431084
265.108612	396.719482
283.118439	215.768539
293.078217	44.594799
293.102966	31931.289062
293.124695	105.208336
294.095459	31.651003
295.103912	94.876205
295.848816	14.392582
311.113983	1797.922852
312.124084	101.074585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223906
PEPMASS=335.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulfaproxyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
INCHI=InChI=1S/C16H18N2O4S/c1-11(2)22-14-7-3-12(4-8-14)16(19)18-23(20,21)15-9-5-13(17)6-10-15/h3-11H,17H2,1-2H3,(H,18,19)
INCHIAUX=FBFBRAFXKGRRHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223906
SCANS=12423
41.039242	13.40497
65.038612	12843.56543
65.04567	71.720215
65.049278	60.786701
66.033684	120.640221
77.038513	182.159424
80.049232	2415.95874
92.049225	31416.960938
92.055748	107.05172
92.061928	154.716522
92.327484	21.98584
92.333519	28.146292
92.639992	22.811783
92.882309	11.05357
93.033333	6383.866699
93.046097	104.893028
93.058922	22.74301
95.048912	540.560974
95.070259	46.831635
107.060135	984.430481
107.834824	32.93079
108.044136	19957.539062
108.184616	51.5886
108.871185	14.260998
108.964798	17.093596
109.056473	85.892845
110.060028	341.586243
111.043892	1110.400635
120.044418	797.147888
121.028206	43044.839844
121.039925	2501.425293
121.046806	34.143356
121.094734	28.282486
121.626076	20.919741
121.635681	30.379951
121.707497	36.014015
121.740036	11.244254
121.747391	13.618963
122.96093	12.122112
138.054626	801.523438
155.028473	45.853893
156.011398	6709.824707
157.650223	15.273921
163.075256	2628.559082
174.021683	38.223766
180.102005	807.890442
456.327942	11.687188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223907
PEPMASS=306.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223907
SCANS=12424
39.023033	176.295593
41.039059	304.734161
42.033836	152.09906
43.018337	98.051575
54.0336	160.654327
55.053761	88.214897
57.06995	2378.535889
68.037079	121.323738
77.038475	290.732239
81.044624	815.430725
81.051537	39.301689
82.052444	1217.831787
82.058502	95.280525
89.037811	84.000542
90.046249	209.062485
91.054298	1831.161011
91.061676	79.002327
95.048782	216.690933
98.046715	112.574478
103.053627	327.80423
104.048973	28.070644
105.032585	46.322796
105.069649	399.796082
107.049255	218.058228
110.047508	234.691757
114.03009	203.59906
115.053963	358.376434
116.049011	177.157501
116.05529	71.976471
116.06176	417.380219
117.057289	336.066772
117.077797	54.450562
118.040154	399.767517
118.072189	33.217339
119.048882	642.100342
119.085121	588.404846
120.056526	60.0718
120.065689	53.433994
123.04438	432.046539
123.056572	30.042715
127.056229	101.923668
128.045502	492.11795
129.069687	660.666809
130.040619	38.915089
130.064896	267.906372
131.049179	2307.643555
131.056992	94.301727
131.085129	5513.530273
131.097305	63.943935
132.043732	86.006317
132.04892	71.45533
133.052338	439.789703
133.064651	53.397232
133.102707	41.741516
134.103928	31.057024
141.069107	208.971222
143.036758	129.640167
143.051422	48.545124
143.073349	94.673332
144.043106	310.28775
144.051559	39.502922
144.056946	288.211212
145.056763	40.59169
145.103012	56.296906
146.059387	570.310852
146.070602	123.84201
146.108185	164.050613
147.04425	241.834213
147.054489	132.445587
147.080688	1244.946289
149.059509	51.541477
154.061935	32.604725
155.060638	44.137405
156.03923	272.747681
156.068268	52.030998
157.075027	198.879318
158.059616	614.408264
158.073074	468.156616
158.080719	66.865837
158.095337	272.715332
159.080505	4446.204102
160.111664	104.588158
161.048538	34.3666
163.112411	78.124695
167.074036	38.038769
169.074234	141.847366
169.083664	62.841869
170.061722	140.331375
171.055481	104.131531
172.075165	113.997665
172.085388	43.725845
172.112167	54.469471
173.084702	168.502396
174.077606	103.056015
174.1035	575.642395
174.108932	91.151482
175.075378	614.820374
175.08342	54.509529
179.106689	723.463623
184.062592	156.66362
184.076126	200.440887
184.097809	65.42852
185.070572	1604.490845
185.086029	111.708603
186.078293	2730.181641
186.090393	1305.481323
187.078125	215.929855
198.066605	54.249866
199.086746	369.0289
200.107147	1172.165771
200.123215	47.247368
201.065247	168.964386
202.085083	72.359947
210.116364	88.129883
211.086914	63.100864
213.10231	135.604523
214.0625	315.544861
215.068878	738.834961
215.078598	52.11557
216.08873	166.572723
216.138351	67.167267
224.130264	32.505714
225.103119	66.539764
225.134827	58.415466
227.117538	2002.242554
227.127777	48.459202
228.116074	173.674347
231.064438	1236.782349
232.052948	73.618225
232.07135	9748.790039
232.088364	110.872444
241.134338	177.664597
242.142044	1058.182617
243.113037	470.526276
245.082428	29.452042
245.116211	165.193848
246.085403	133.558731
254.126556	94.192581
256.108093	376.700714
258.080231	36.348782
258.08728	94.699051
260.14035	181.888901
271.130646	441.102051
272.104401	47.149166
273.111084	5584.891113
288.121674	45.787628
288.134369	10278.09082
289.127167	101.2761
289.176422	50.772064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223908
PEPMASS=288.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223908
SCANS=12425
91.05603	239.738846
115.053719	573.514404
117.069054	568.00415
141.06955	640.212219
186.093033	57.556431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223909
PEPMASS=334.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127378-46-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-9,20H,1-6H3,(H,19,21,22)
INCHIAUX=VMWQYEAAXYPFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223909
SCANS=12426
39.021908	89.31691
43.01881	70.012085
45.03344	60.431446
69.033363	660.04895
87.044067	178.862686
132.043762	72.470497
191.085785	38.838013
203.087799	42.254627
229.091263	30.735838
230.095734	278.380768
247.099442	47.787746
248.107956	696.656799
260.10672	586.712646
260.124115	32.896275
270.128357	30.213348
272.145355	88.498924
288.13797	2236.881836
298.122375	198.674438
316.133545	1196.634277
317.131287	61.715912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223910
PEPMASS=345.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XK-469 free acid, (R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)
INCHIAUX=NUQZXROIVGBRGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223910
SCANS=12427
39.022766	137.411102
53.038425	77.227737
55.017845	193.18042
63.02182	40.554844
64.030716	500.916077
65.038483	2055.249512
65.043549	122.711922
67.052979	55.3573
75.025261	51.495785
77.038086	137.527481
81.033974	153.079895
81.070297	110.722046
91.054291	2517.880615
92.025642	498.235748
92.032715	50.136478
93.069672	263.184692
94.041336	449.796417
99.000412	176.499191
100.016907	260.981995
108.044022	45.278156
109.027069	141.386047
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110.036125	146.986877
119.04837	594.322876
121.028404	838.889282
121.065475	330.672546
123.994194	197.241287
126.009651	287.652863
135.995239	330.449371
137.002289	1181.798584
138.997574	25.076061
152.013107	85.808174
154.004547	48.84668
154.065338	81.402031
163.006195	2204.412842
164.001114	475.240631
164.047882	110.220322
165.225861	17.703747
179.038437	31.699787
180.01329	84.279572
180.080627	55.399406
181.008102	47.157112
181.015274	166.178223
181.075714	259.952789
183.063049	101.443199
189.020981	49.695923
192.068069	582.026428
202.024811	59.983177
205.015793	92.85672
207.09166	126.499832
209.071152	244.306534
215.036224	137.776123
216.04538	219.595718
221.071655	105.859528
227.034531	70.50013
228.046356	80.708313
236.094101	229.012405
237.06575	271.724365
243.032623	174.138657
243.069275	655.930725
244.039337	2091.404053
244.118286	18.66349
253.052032	175.927109
255.031967	1790.28479
256.03299	19.637354
271.026337	386.529175
271.050415	79.307899
271.063446	1673.745605
272.034607	1762.821167
273.019653	50.92704
273.032257	77.589989
273.042816	2820.112061
273.060669	322.986206
273.079346	21.076952
281.049744	114.0131
284.03299	156.233887
284.039124	65.655373
299.058746	4777.280762
345.064697	767.560913
347.061798	56.767902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223911
PEPMASS=518.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-AN-019 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
INCHIAUX=LCPGCGAJBOWMIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223911
SCANS=12428
77.038414	476.933868
78.033272	120.378281
79.053703	348.713196
92.050636	138.098755
94.065605	130.702438
104.049477	2131.922363
104.057091	224.068695
105.044693	691.922241
106.065994	1442.60083
107.049286	921.725586
116.049339	234.30484
117.057007	236.514389
118.065308	122.497635
119.0625	97.124092
121.075615	3631.360107
122.059647	256.161438
123.068268	138.545731
129.048248	178.056671
130.063263	167.410904
131.059906	2583.6521
132.04335	281.077271
133.045959	103.74453
144.064667	208.044647
145.062454	113.248177
146.071762	270.178192
147.054001	100.018036
147.077652	539.436218
155.059921	158.609695
156.055389	2322.514893
157.075195	168.727768
158.07164	1416.597168
159.083374	109.872803
163.015686	119.508385
172.087158	306.478302
173.082016	528.19281
173.094284	726.097046
174.065598	269.54306
174.101791	191.920547
176.059784	63.334911
185.082886	97.328896
207.088684	125.553024
208.066864	93.322884
213.013016	3416.247559
231.0242	75.881927
234.103622	576.884094
235.097778	179.206085
237.114746	76.397598
241.00827	40130.679688
241.020676	489.986908
241.043793	46.553024
242.026306	82.919281
242.114777	20.925291
242.306305	12.639759
242.783081	49.645771
245.084213	301.303528
245.091827	253.555145
246.08934	932.669128
259.097992	4973.178711
260.117828	232.8367
261.113556	13082.789062
261.13504	84.42292
261.302185	44.273506
276.125031	2043.068604
276.157501	85.59639
277.132843	10016.520508
279.124969	321.882385
301.058319	81.068695
321.065552	124.098763
345.081726	1960.602905
361.079315	90.40361
389.126343	68.757835
412.137817	47.1301
414.10437	191.849701
423.091949	103.795189
438.118652	197.293747
457.114624	385.971954
458.122223	3249.599854
476.110687	48.106049
479.132141	141.719421
484.113098	94.248177
498.065277	88.072067
498.135254	12608.745117
498.262482	26.080721
499.346375	31.403608
499.80899	47.881924
500.044678	134.602402
500.130859	34085.753906
501.674988	37.738922
501.72876	39.031342
517.317688	108.22583
517.421631	28.291544
517.626282	44.515671
517.654907	29.049379
517.71936	31.012026
518.004272	58.617477
518.073547	217.462158
518.091187	405.09491
518.14209	195624.15625
518.167786	5956.788086
518.601257	46.279518
518.816223	360.126648
519.084229	61.602406
519.103516	132.503647
519.123535	342.901245
519.310364	32.236153
519.37384	58.236153
519.527954	37.570435
519.548706	84.416908
519.822083	75.162582
520.083069	45.192783
520.388611	18.84457
520.900818	32.956352
521.193787	82.73378
522.539001	64.379555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223912
PEPMASS=496.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OSIP-486823 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC
INCHI=InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32)
INCHIAUX=KATLSKIJHJJAEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223912
SCANS=12429
46.065372	134.0
86.039597	11.0
109.100914	118.0
120.981628	66.0
497.183258	162.0
732.950745	11.0
771.68396	11.0
1103.320068	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223913
PEPMASS=474.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OSIP-486823 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC
INCHI=InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32)
INCHIAUX=KATLSKIJHJJAEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223913
SCANS=12430
65.037979	810.256836
75.043823	230.797668
77.037888	168.82489
79.05397	282.463043
91.054146	111516.21875
91.06572	1994.746948
91.331085	256.40271
91.337357	238.515549
95.047859	252.984421
103.054634	154.840469
106.040535	182.869644
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107.048203	164.494156
108.080139	965.301575
109.045273	256.066162
117.067429	151.647858
123.059578	114.706238
133.044067	206.665375
135.060425	185.396896
136.051468	434.704254
137.060486	168.562241
139.037704	185.850174
146.050903	306.741272
147.059952	613.58429
148.052673	805.547058
151.075912	197.636154
152.062119	282.354095
153.054733	209.986359
153.069641	122.151756
154.061417	411.986359
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163.091125	185.311981
165.055496	197.385193
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166.062439	1820.471436
171.061234	189.466919
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173.076096	2844.472168
179.069305	134.780151
181.085785	9823.289062
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199.055862	393.295715
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220.066895	163.760681
221.073181	103.717957
224.09462	114.912445
232.111023	218.151764
233.078094	362.315216
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235.089432	295.98053
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238.099533	381.64978
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240.115494	157.826843
247.092972	447.346283
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249.069992	365.120605
250.078934	408.106964
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262.077789	205.231491
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264.094574	985.127441
266.073822	330.28595
269.113007	156.04863
271.132202	233.478577
276.094666	299.095032
277.06781	183.400772
277.101746	768.654602
278.07785	124.620628
279.082336	1771.191162
279.119781	1047.493774
281.098541	823.38092
283.112183	175.623703
290.070312	115.35215
292.088654	633.552185
293.061218	171.916336
293.096985	3145.281982
294.105042	17943.005859
294.122284	226.517502
294.131287	112.28212
295.065277	128.14798
295.077698	767.935608
295.098419	145.790146
299.10321	125.52919
304.088104	219.515549
305.097351	103.77433
307.114532	1612.370483
308.082336	521.039673
308.120758	15800.353516
308.141479	122.178986
309.091522	1671.106079
309.100494	286.130615
310.09967	3020.785889
310.136475	6877.496094
321.092957	309.499969
323.108276	3539.518799
325.123291	21490.933594
325.141632	172.354095
335.10907	107.468864
336.115723	1054.429932
337.088287	635.681519
339.139343	6854.148926
339.160217	103.375488
341.154297	9134.348633
349.121277	104.739288
351.139282	243.249023
352.110596	1125.352173
352.130402	113.064209
367.115387	129.812576
367.134003	4525.299316
383.15033	966.643738
413.149933	111.688713
416.175415	186.393005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223914
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acoxatrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)
INCHIAUX=WSWPNPUMDWOKAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223914
SCANS=12431
37.007668	57.962837
39.024036	68.960251
41.04034	69.365433
42.035084	202.715073
43.018944	399.109619
44.050053	1127.668335
56.050571	157.923233
56.055347	36.466923
58.065475	1229.066895
60.044544	76.360474
65.039444	59.734451
67.05481	336.80603
68.049591	156.254211
70.048813	37.555229
70.065407	2843.635986
71.061623	64.455856
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80.048744	383.490326
81.034454	44.4464
82.065308	411.474487
84.081123	713.721008
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91.054321	6326.264648
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93.033272	97.353798
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198.127869	93.594597
200.143082	69.978928
202.121262	69.395653
204.103943	89.186928
212.144714	331.192078
214.120224	54.645313
214.159149	4725.358887
214.171478	88.211731
214.177902	35.447716
216.138947	1363.703125
217.133804	33.634834
230.117294	160.325546
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244.135345	29.198969
245.163788	440.213715
271.180298	197.576736
273.185089	35.982655
273.196442	2088.632568
294.141388	41.344105
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306.151306	167.558899
308.164978	70.009056
320.15506	71.341988
320.164062	1951.042358
322.160522	72.055237
322.180023	11038.530273
322.201385	144.027267
322.217621	10.050492
322.237396	16.260387
323.58429	12.120479
339.203888	73.848656
339.209869	26.045246
340.206848	42.998371
379.20108	842.035583
380.195862	17.135542
380.225708	27.682426
380.842133	28.859142
381.217133	17092.742188
381.24118	91.854866
382.923859	14.686184
383.228394	35.474411
383.466431	13.321647
383.622864	12.550895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223915
PEPMASS=399.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163072 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24)
INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223915
SCANS=12432
43.018078	129.104187
45.03413	3255.880859
45.041946	53.091789
57.04509	212.970978
58.029667	63.701805
58.065834	328.290039
59.050018	157.685791
65.038429	723.379395
66.033356	37.410103
70.06459	75.03965
73.065254	413.437958
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92.049431	4170.358887
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94.040031	104.497261
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103.028175	57.014072
106.065445	88.445091
107.073097	106.069656
108.053902	42.883701
108.06778	167.106232
109.07579	544.200439
110.059593	834.03772
117.042175	32.36644
118.039551	123.000717
119.059715	847.934753
120.081169	49.30518
121.076683	124.566399
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131.073456	76.589149
132.0672	211.39444
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148.065491	68.870415
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157.063248	73.559914
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170.071274	431.470856
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223.097305	34.47831
224.08226	117.679665
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254.140213	47.450768
255.134644	367.231293
266.162781	110.332504
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354.167542	1602.158081
354.204254	84.732124
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381.217072	73.538727
382.198486	31257.878906
382.221741	269.296936
383.17749	87.417839
383.181793	57.750576
399.224701	4404.3125
400.208313	4940.168945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223916
PEPMASS=286.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INTRIPTYLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12
INCHI=InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
INCHIAUX=OKCODFSHDQKCQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223916
SCANS=12433
66.019096	120.0
69.070328	119.0
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103.448647	61.0
103.455032	101.0
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226.077332	6806.469238
226.091263	104.0
239.047958	68.0
239.085419	5877.616699
239.095993	317.60083
239.310287	12.0
239.674866	28.0
239.798889	32.0
239.930237	22.0
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240.134644	103.0
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241.100922	26726.59375
241.121353	272.0
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241.526367	29.0
241.802261	34.0
242.116776	152.0
242.469467	67.0
242.513489	12.0
242.61377	34.0
242.694519	30.0
242.807083	11.0
242.904984	46.0
243.246338	96.0
243.497711	60.0
244.137802	47.0
244.164795	11.0
427.006592	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223917
PEPMASS=414.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lasofoxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2
INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
INCHIAUX=GXESHMAMLJKROZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223917
SCANS=12434
21.3337	142.0
21.559902	151.0
21.68259	126.0
21.762377	144.0
22.880514	171.0
24.270548	129.0
25.618034	80.0
29.867748	53.0
32.269455	95.0
32.577988	101.0
33.007893	113.0
38.015736	143.0
39.023617	194.0
41.026039	171.0
41.039219	438.0
41.139359	71.0
42.034756	630.896545
43.042522	1225.0
43.240696	146.0
51.646652	106.0
53.038567	116.0
55.018337	127.0
55.054569	3798.0
55.062614	89.0
55.067276	132.0
56.049744	10229.268555
56.655174	40.0
57.048618	107.0
58.066212	502.0
68.049477	110.0
69.07019	1424.339111
69.075188	171.660828
69.348633	43.0
69.956825	101.0
70.059883	303.0
70.065544	10717.0
70.070709	190.505142
70.075928	296.494843
70.489754	74.0
70.945518	50.0
71.046097	104.0
71.081841	133.0
71.823975	149.0
74.635513	98.0
77.038536	72.0
81.071144	96.0
84.081367	427.0
85.161682	63.0
88.489456	75.0
90.891579	105.0
91.054535	8435.0
91.064407	224.0
96.080322	1029.0
96.346527	52.0
96.601067	89.0
97.465897	113.0
98.096382	34440.0
98.108124	268.0
98.428055	80.0
98.666595	58.0
98.785202	43.0
98.832039	81.0
99.042938	112.0
99.11631	143.0
99.205559	54.0
103.054459	107.0
105.071564	148.0
107.048904	927.0
115.052437	125.0
116.056984	66.0
117.069351	199.0
118.123558	59.0
121.064972	871.0
121.083	52.0
127.054245	239.0
129.067947	376.0
130.719162	44.0
133.064743	259.0
141.070984	112.0
145.064575	1868.963501
147.080673	118.0
153.069946	75.0
165.067673	202.800003
166.836212	128.0
167.08989	93.0
171.043457	77.0
177.066742	251.0
182.073456	94.0
183.081619	102.0
192.137207	1154.229736
193.34787	54.0
211.074493	82.0
212.079681	72.0
222.944839	84.0
223.111191	4498.118164
223.285004	46.0
228.266769	44.0
235.110229	195.0
242.601547	105.0
248.11467	51.0
296.117432	50.0
300.147217	69.0
315.157074	68.0
330.818756	76.0
414.132935	48.0
414.216064	65.0
414.242828	10004.016602
414.275726	214.0
414.394745	76.0
414.58374	89.0
414.631714	51.0
414.909973	44.0
416.235718	229.0
417.94632	60.349056
1184.968628	53.0
1288.029419	70.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223918
PEPMASS=302.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deramciclane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
INCHI=InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3
INCHIAUX=QOBGWWQAMAPULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223918
SCANS=12435
43.056686	67.232109
55.054878	73.364006
67.053864	121.651871
69.070015	260.834015
77.039284	117.258827
79.055359	275.420502
81.069725	115.568382
83.086517	74.166367
91.054443	2794.020752
91.060791	63.636742
95.086632	345.46701
105.069588	660.606323
109.100952	1240.601562
115.054138	312.563293
117.071426	137.474594
119.084427	53.157124
121.099045	89.429596
127.053696	32.365906
128.062424	838.42218
129.069763	2106.377441
141.068054	82.831383
142.077194	806.815186
155.08255	67.639236
157.101044	3753.856689
171.118256	90.029442
213.163315	410.07312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223919
PEPMASS=341.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163297 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21
INCHI=InChI=1S/C20H24N2O3/c1-4-9-20(11-16(23)24-5-2)19-15(8-10-25-20)17-14(12-21)7-6-13(3)18(17)22-19/h6-7,22H,4-5,8-11H2,1-3H3
INCHIAUX=HRFANORJFZGBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223919
SCANS=12436
55.01717	94.0
55.054455	208.0
58.07576	78.0
67.054237	119.0
69.07032	125.0
81.069374	281.0
84.08963	100.0
97.063171	122.0
97.112686	96.0
99.08004	204.0
110.103432	113.0
115.054123	103.0
121.102005	215.0
123.115211	100.0
125.09758	140.0
129.069931	182.0
129.073273	100.0
142.050171	95.0
143.085342	79.0
150.007462	48.0
154.062546	89.0
156.082657	373.0
165.130432	109.0
168.066147	324.0
181.07254	107.0
183.090683	1599.0
183.102875	111.0
195.092346	87.0
209.069565	639.0
209.082626	147.0
219.117783	128.0
220.097656	45.0
223.087906	124.0
225.098114	97.0
232.098373	100.0
235.120621	80.0
241.194519	11.0
247.123596	67.0
251.087296	110.0
252.12616	40.0
253.132172	158.0
266.090393	11.0
297.126373	108.0
499.30838	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223920
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
INCHIAUX=BQJCRHHNABKAKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223920
SCANS=12437
41.03896	45.916809
43.019276	48.609989
44.050243	328.479095
55.01823	239.164612
55.023911	29.272776
55.054989	68.219009
56.050217	64.235947
57.034443	95.933266
58.065834	338.049255
65.039246	45.244415
67.054169	47.197388
69.033783	41.152779
71.049065	17.892424
77.039177	180.713287
79.05513	66.137634
81.033577	39.320877
83.048714	27.315788
91.053841	249.470947
94.065239	16.645859
95.04985	78.066025
96.080017	36.042362
103.054352	115.750412
105.033554	21.048012
105.0709	76.95211
107.049911	123.358101
108.079849	72.328644
115.05455	361.337463
116.063759	16.216675
117.069092	125.269035
117.075348	63.64011
119.049454	57.167049
121.066711	21.551258
123.044212	226.882843
127.054237	313.619873
128.062515	462.283813
129.07692	38.88047
131.049377	54.281944
131.084854	49.908337
141.069458	65.062729
143.049942	20.443098
143.084518	66.790817
144.057785	85.818947
145.063675	169.593857
145.100723	21.656708
147.04451	320.938293
151.053192	35.942112
152.061478	343.380768
153.069901	694.210815
154.071182	16.356382
155.056	53.152958
155.085144	557.611694
157.056107	26.686941
157.064896	571.513611
159.080917	65.498932
160.051987	168.704422
165.069504	882.230591
166.07843	130.091751
166.087143	21.847086
168.056473	90.190384
169.065903	18.002626
171.043915	129.756012
171.080093	61.900635
173.059036	191.049973
173.095901	83.685165
174.068527	20.560633
175.038757	23.8493
178.079147	20.035336
178.085419	73.16497
181.064743	541.978882
183.080566	335.646576
184.052734	47.865379
185.059097	549.831299
187.075531	51.241192
189.069946	20.041212
191.085724	244.253952
193.064865	229.016861
193.098465	40.362392
197.057907	11.130637
197.095245	19.558943
198.068893	52.00032
199.076614	186.146149
200.083893	18.02334
201.091354	788.57074
202.07048	32.749905
203.08403	53.236839
207.08078	54.027794
209.059799	310.950653
209.095917	75.556198
211.075974	590.432495
211.081085	13.571154
213.056412	41.940567
216.102173	21.256954
219.079239	212.9431
219.086823	33.209953
221.097916	38.752865
222.066315	11.661368
225.091904	15.705998
226.086548	23.670221
227.071182	301.012299
227.10704	14.170273
229.08609	692.162537
230.086243	26.610779
234.09343	37.827644
237.091248	68.610153
239.09848	36.812653
239.108063	47.204727
255.101181	72.919411
268.133636	212.973145
269.358704	10.263216
286.14389	6900.31543
286.16156	89.977058
286.179413	17.908545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223921
PEPMASS=377.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-44-3888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1
INCHI=InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)
INCHIAUX=BHOGTSLQMNCJHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223921
SCANS=12438
55.055325	300.937469
56.049858	1700.070068
67.054832	69.430161
82.065987	323.665253
84.081032	6630.477051
84.091248	219.254211
92.052452	212.410019
102.034317	659.510071
105.033051	179.372086
118.063194	330.823761
119.060127	4163.748047
119.073746	16.977541
120.057915	136.503052
120.079132	235.345978
130.028641	1215.014404
132.043152	281.947662
145.075424	3164.893799
145.084503	121.166229
147.034836	97.549248
147.055313	22959.597656
147.069595	124.419258
160.097229	5155.133789
160.858612	18.434467
162.103333	1409.019287
163.087204	117.652641
173.069336	1527.357788
190.097107	27918.880859
191.112671	96.021996
192.637726	36.541161
214.108582	95.696297
218.092468	4190.486328
377.180603	201.343979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223922
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223922
SCANS=12439
44.051441	205.459473
45.034576	94.804703
53.039024	311.324768
54.034733	489.51651
55.018341	506.605713
55.055904	128.512115
56.049454	150.367981
65.038406	224.832596
68.049416	850.626892
70.064316	231.096939
77.038818	6759.889648
78.033722	184.12175
78.04628	640.685242
79.054306	1430.289062
80.049431	726.998352
80.061951	110.553162
81.033249	280.73819
83.060493	649.721619
90.046913	337.27951
91.054092	4100.13916
91.065895	63.158543
93.069458	1059.09082
94.041481	484.355133
96.067749	77.66539
97.075752	300.788727
103.053993	4492.091309
104.049408	1699.075928
104.062973	525.874756
105.033028	3012.673096
105.046135	191.801239
105.07003	1085.036743
106.064949	958.159241
107.048882	2027.169434
107.061089	65.620384
108.04377	171.890976
108.067039	142.486679
108.080521	92.254189
109.065598	197.741028
115.054291	1591.692139
116.0494	188.827057
117.057304	1135.495728
117.069695	1507.123657
118.040909	311.613434
118.054115	89.988228
118.064987	3213.984375
119.049469	447.930206
119.084625	244.461258
120.041695	228.245193
120.044785	161.923157
120.081001	7451.120605
120.091621	153.814774
121.065048	3640.760742
121.073372	185.637909
122.059891	719.98407
123.080368	73.381989
124.051666	57.573635
128.049728	283.904114
128.061844	862.068298
130.04071	79.803436
130.065094	4423.775879
130.076019	69.847435
131.048553	5130.808594
131.058365	97.328667
132.044342	5593.104492
132.055954	737.131531
132.063309	80.212608
132.078796	445.738251
133.030746	126.092415
133.052216	989.872375
133.064392	866.13446
135.044083	900.187134
135.068619	87.49894
137.061111	263.248993
138.067261	393.7341
143.050659	144.821762
143.073486	667.384888
144.043198	83.909775
144.05722	246.650055
144.067551	139.966537
144.080658	3784.779785
145.049332	205.17807
145.071594	110.625793
145.094299	130.5159
146.06044	1651.700195
146.072418	1797.549561
146.09549	906.13562
147.081238	406.661194
148.03952	242.750427
148.049118	233.373108
148.075485	35023.15625
148.090363	260.123779
149.05899	1717.996582
150.092117	72.61721
151.075623	5435.842285
151.089615	85.067505
151.170258	54.652042
156.081543	494.919067
158.059952	519.401245
158.071671	759.677307
158.097977	105.626221
159.043167	203.275024
160.075516	3747.925049
160.089355	61.832611
160.097214	134.68309
161.059998	119.747116
162.05426	128.492752
162.0672	81.919411
162.092865	514.40271
162.112305	91.261681
163.073425	390.823883
164.082565	1001.82843
165.090973	2169.036865
172.075806	2303.846436
174.067291	816.454651
174.090866	6467.067383
176.070938	537.856506
176.108551	111.121986
177.090408	563.229248
179.106323	155.188065
187.084595	266.574829
188.094208	654.819275
188.106918	220.684158
190.085999	791.171143
191.106293	337.266449
200.109756	61.534206
201.102493	334.435059
201.115875	128.176422
202.110184	803.216553
203.092377	327.742737
204.101562	823.411011
206.116745	2251.647217
216.1026	90.196739
218.113678	111.993896
220.13205	148.09816
232.131699	773.144592
247.142487	281.080688
266.115417	103.947495
267.099243	189.524429
294.112732	149.854126
309.160553	87.240479
310.143707	499.115479
335.175964	154.708054
337.150055	52.591042
337.155151	138.311005
337.164948	58.939869
338.156769	72.821899
353.186005	4610.011719
353.208191	56.261444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223923
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223923
SCANS=12440
59.874039	11.0
110.788429	11.0
118.065529	80.0
148.074722	122.0
151.075043	106.0
451.971619	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223924
PEPMASS=393.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223924
SCANS=12441
27.139204	11.0
211.083618	107.0
393.178528	408.0
396.527802	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223925
PEPMASS=290.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TACLAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2c(c1)CCc1cccc3c1C2CN1CCCCC31
INCHI=InChI=1S/C21H23N/c1-2-8-17-15(6-1)11-12-16-7-5-9-18-20-10-3-4-13-22(20)14-19(17)21(16)18/h1-2,5-9,19-20H,3-4,10-14H2
INCHIAUX=BFHGFZIDLRXFJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223925
SCANS=12442
44.054176	74.0
56.051807	114.0
69.057274	117.0
82.065483	90.0
84.081093	1057.0
91.051872	92.0
96.080017	112.0
129.069153	351.0
155.085754	100.0
155.107269	92.0
157.095078	76.0
166.07634	64.0
180.08902	135.0
205.102493	88.0
207.116028	239.0
246.778076	11.0
273.166931	154.0
289.960632	33.0
290.193268	1198.968262
291.96994	23.0
487.059143	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223926
PEPMASS=349.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxefazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223926
SCANS=12443
45.034157	351.307983
102.0317	106.863701
109.043495	212.886993
111.000366	158.280884
117.05558	269.966461
122.039429	267.698822
125.014946	772.061218
136.974838	89.935074
150.01091	129.371292
163.00528	64.154831
180.022598	145.767288
210.031433	178.074921
211.080109	785.598328
223.080185	207.076019
234.047943	273.135223
245.040787	60.316528
246.048035	1448.757202
248.062973	70.107246
253.054733	70.389236
258.037659	65.751152
258.048615	389.40509
259.042816	1002.969849
260.026062	72.785339
273.059875	114.686447
275.036743	317.814178
285.060333	157.287079
287.036865	83.048828
303.069	5180.82959
303.081238	227.631927
304.054199	150.774612
305.063416	427.621155
331.061615	90.585274
331.07019	67.765694
350.075531	36.62709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223927
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223927
SCANS=12444
43.018402	354.276184
56.049454	267.050598
65.037888	86.150528
67.0298	75.834801
107.070908	92.326523
110.990471	73.320724
128.049667	74.315201
131.050232	132.559753
132.078857	22.551083
143.059906	163.35556
155.060181	180.360367
165.045685	51.460552
168.069382	164.311996
169.082779	93.994423
181.062073	17.072565
182.071014	28.455269
193.06456	63.438549
196.087051	122.028992
208.071732	238.12709
208.078629	92.170456
210.067139	63.757061
221.080719	26.940968
222.090759	68.900055
223.096741	241.622665
238.061218	1983.239746
238.073807	39.276772
249.077759	65.689758
250.083878	147.441086
256.071991	149.696945
263.053345	73.193413
265.105499	271.280182
265.111084	48.053761
293.10318	20318.662109
293.127014	83.40358
294.382141	23.148388
294.703674	20.160118
295.104797	18.321882
311.102203	47.005054
311.113831	1339.421387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223928
PEPMASS=288.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223928
SCANS=12445
91.053398	86.5756
115.055244	62.382771
141.069946	124.244293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223929
PEPMASS=306.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223929
SCANS=12446
41.039246	416.965179
42.035252	72.028793
53.04018	36.186775
54.03373	53.621162
55.041729	186.807053
57.070126	2267.108643
77.038292	192.551239
81.044136	311.584381
82.038673	43.781319
82.052979	1145.875732
90.045982	115.569763
91.054329	1669.835693
91.061401	61.745453
95.048286	182.040085
98.046661	44.136902
103.052711	133.658173
105.068924	157.145813
110.047409	59.640408
114.030045	121.552849
115.053444	396.843933
116.050865	111.852272
117.076355	56.260147
118.040398	166.415604
118.066132	207.114517
119.047722	357.811737
119.057144	51.780529
119.08445	429.887848
123.043785	172.317032
128.044861	629.037231
129.069992	840.833679
130.050964	39.701805
130.06456	181.846329
131.049149	1791.848389
131.085464	3693.772461
131.992065	27.975437
133.052307	592.225708
141.051254	70.39843
141.070206	67.542252
143.073074	64.230621
144.040161	135.300385
144.044601	255.64592
145.064255	131.342392
145.103134	54.881035
146.06015	319.568695
146.07164	63.913162
146.096527	129.574142
147.04454	201.352936
147.054932	309.383392
147.080185	724.904907
148.094376	59.677006
154.065353	63.365791
156.041397	101.584358
157.074768	191.342072
158.055054	36.941887
158.061386	333.143433
158.067047	47.748268
158.09581	140.942078
159.080246	3241.00415
160.090714	108.80761
160.112961	61.000256
163.112335	88.562721
169.075897	38.230179
170.059494	53.495403
171.055634	131.935104
171.065979	92.100281
173.083282	92.10173
174.075287	68.700417
174.092834	37.373947
174.103836	772.32019
174.114777	50.22662
175.078217	393.621399
175.860825	13.071985
179.106659	514.797913
184.063507	144.273376
184.077042	112.494888
185.071045	1055.221069
185.083481	251.678452
186.078644	1871.844727
186.091736	1109.300537
186.103165	60.820381
187.074326	69.764046
187.089996	51.232342
198.068176	86.70359
199.086487	201.904449
199.122696	106.990356
200.086899	65.729813
200.093857	285.818054
200.107605	1300.855103
201.108505	98.059479
202.071274	165.500229
202.081635	56.623135
204.0746	123.780319
209.111801	45.726692
212.09494	240.415665
214.060471	86.813431
214.125793	64.992126
215.069031	440.080292
216.138184	52.593704
224.133041	26.771112
225.104019	67.074661
226.111084	201.247375
227.117859	1551.886597
231.062759	1056.589233
231.068405	73.237122
232.06076	60.122833
232.071838	7498.837402
232.107941	32.021633
233.095535	42.813461
234.226654	17.126522
241.135986	138.359283
242.135361	77.531151
242.139954	564.493408
243.11174	323.608124
245.082611	38.575111
245.115662	222.16684
246.086761	236.676636
254.125931	83.641693
256.107849	485.930817
258.0896	45.612476
260.140778	109.030746
270.122925	155.294678
271.131348	378.533325
272.09848	34.492039
273.110535	4650.227539
273.126221	33.414444
274.118347	68.936836
288.124023	194.729401
288.134399	8215.614258
288.155853	88.587608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223930
PEPMASS=334.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127378-46-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-9,20H,1-6H3,(H,19,21,22)
INCHIAUX=VMWQYEAAXYPFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223930
SCANS=12447
41.039192	69.270035
69.03389	270.89975
230.097244	77.505157
248.108002	114.565697
260.107239	223.06369
288.137451	934.899658
289.135498	45.190548
316.134003	451.087097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223931
PEPMASS=345.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XK-469 free acid, (R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)
INCHIAUX=NUQZXROIVGBRGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223931
SCANS=12448
43.018703	121.105461
63.023293	94.580376
64.031799	206.024078
65.038643	1827.227051
77.039009	286.138153
90.034729	118.837929
91.054146	1237.10437
92.026207	391.545929
93.032494	404.304047
95.011627	120.87043
99.000732	72.057426
100.018806	135.517303
109.027855	83.515892
119.048462	376.639496
121.029373	315.374878
121.068169	72.259468
123.995865	117.131279
126.009628	146.303513
137.00238	659.166565
137.010513	81.837555
138.999466	65.086182
152.013123	156.132889
154.004745	203.194321
154.065308	83.42057
163.005051	1710.673462
164.00206	126.793846
180.00975	269.834503
181.078278	115.297295
192.067535	227.981445
207.094009	153.437119
215.039261	184.588715
221.066666	79.691307
237.067719	126.205803
243.033295	73.641159
243.067352	561.841003
244.040726	1864.73645
253.054718	161.555832
255.030731	961.299194
257.029785	98.810204
257.048065	257.330566
269.048492	100.327904
271.027069	378.780548
271.062744	1000.923157
272.033447	1262.357178
273.031311	83.054253
273.040802	2082.406494
275.041809	213.350983
284.033112	199.822632
299.059082	3043.292725
299.078796	45.397888
347.059814	93.687553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223932
PEPMASS=540.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-AN-019 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
INCHIAUX=LCPGCGAJBOWMIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223932
SCANS=12449
43.018375	113.325394
123.079895	229.774796
237.108582	126.100182
279.193573	85.164124
317.208221	73.884544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223933
PEPMASS=518.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-AN-019 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
INCHIAUX=LCPGCGAJBOWMIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223933
SCANS=12450
77.038437	219.927963
79.041611	93.502022
79.054482	189.852615
89.038834	88.744568
92.048607	66.445999
94.06604	85.408432
104.048775	1054.509399
106.064476	927.291504
107.051033	137.884766
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241.028687	21.404848
241.043991	30.634623
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260.105103	3463.627686
260.115112	14.502232
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345.081207	932.769531
457.108612	88.381958
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478.124084	86.055542
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498.136444	4969.189453
500.130005	12672.313477
500.153229	263.6922
517.866943	33.978752
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518.141785	69181.148438
518.167542	1551.051758
518.290466	79.815544
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520.152832	19.948685
520.17334	108.136948
520.189636	28.6026
521.055908	31.457956
521.271362	41.566631
521.649597	11.284195
522.897644	10.534162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223935
PEPMASS=474.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OSIP-486823 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC
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INCHIAUX=KATLSKIJHJJAEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223935
SCANS=12452
65.038605	651.755493
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295.075684	349.293152
296.122375	179.095108
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306.104553	166.001617
306.123627	64.761017
307.111847	1025.187012
308.0849	193.143677
308.109406	413.066376
308.121094	7897.342285
308.140839	65.260918
309.092682	857.462891
310.099731	1350.372803
310.1362	3644.902344
311.128998	71.780296
312.119171	190.518494
320.079865	69.7024
321.085541	64.808525
323.108002	1858.031982
324.129944	152.193924
324.137939	89.888023
325.123566	11327.211914
325.137695	219.93161
325.147339	48.043877
326.151184	64.850121
335.109436	121.920944
336.116699	408.878693
338.09317	51.456112
338.133118	132.133942
339.139526	4024.233887
341.114227	69.792397
341.123566	46.843666
341.154724	4775.439941
352.108124	489.887451
365.147491	56.061447
367.13269	2762.06543
383.152283	594.079468
398.169678	123.12336
399.16095	55.410011
399.17807	55.945488
400.147247	149.211105
415.168854	304.669037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223936
PEPMASS=377.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-44-3888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)c1ccc(C(=N)N)cc1)C(=O)N1CCC(OCC(=O)O)CC1
INCHI=InChI=1S/C18H24N4O5/c1-11(21-17(25)13-4-2-12(3-5-13)16(19)20)18(26)22-8-6-14(7-9-22)27-10-15(23)24/h2-5,11,14H,6-10H2,1H3,(H3,19,20)(H,21,25)(H,23,24)
INCHIAUX=BHOGTSLQMNCJHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223936
SCANS=12453
55.05447	829.763794
56.04961	1314.148193
82.064705	245.171631
84.080475	6800.937988
84.087585	264.777863
102.033882	933.577148
103.041893	209.45166
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148.049957	225.353439
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162.101761	931.07135
164.082825	113.418877
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190.09787	30169.574219
190.117279	105.55999
191.109055	206.662476
218.092773	4561.044434
377.18335	564.216492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223937
PEPMASS=286.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INTRIPTYLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc12
INCHI=InChI=1S/C21H19N/c1-22(2)16-8-7-13-21-19-11-5-3-9-17(19)14-15-18-10-4-6-12-20(18)21/h3-6,9-15H,16H2,1-2H3
INCHIAUX=OKCODFSHDQKCQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223937
SCANS=12454
35.950729	81.0
115.053352	93.0
117.070236	73.0
141.072189	96.0
202.038712	11.0
214.078369	84.0
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226.076508	1475.866211
226.837692	11.0
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239.084702	1061.667603
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240.716278	42.0
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241.101593	5298.84375
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243.414001	26.0
243.575745	61.0
244.044159	24.0
244.063782	25.0
380.382629	115.0
719.375854	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223938
PEPMASS=414.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lasofoxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CC2
INCHI=InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2
INCHIAUX=GXESHMAMLJKROZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223938
SCANS=12455
38.015537	37.115166
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414.242767	13016.350586
414.261292	59.2131
414.272034	75.919914
415.883392	24.97921
416.115479	12.433006
416.672974	15.769963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223939
PEPMASS=302.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deramciclane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
INCHI=InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3
INCHIAUX=QOBGWWQAMAPULA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223939
SCANS=12456
41.040157	25.610809
55.053932	109.111893
57.068893	38.079292
65.038574	27.732103
67.054321	201.522476
69.069374	107.305473
71.084808	63.942554
77.037659	177.971359
79.053986	408.982086
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81.069916	180.772568
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90.090736	166.516983
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103.055214	37.594311
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119.08548	109.878532
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128.062317	624.841431
128.072296	56.17403
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129.080017	16.78339
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157.112762	41.097305
171.117996	56.103058
213.162933	399.255798
214.17189	31.649712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223940
PEPMASS=286.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
INCHI=InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
INCHIAUX=BQJCRHHNABKAKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223940
SCANS=12457
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239.111343	41.282276
240.077988	47.706032
240.136658	45.638981
255.100815	33.131256
268.133392	449.694214
286.132721	72.669945
286.144012	10869.939453
286.1633	77.157684
287.133789	23.312527
287.673157	10.894862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223942
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223942
SCANS=12459
39.023445	106.689049
42.033768	227.926224
43.053848	111.760231
44.049656	297.254181
51.023117	209.592804
53.038788	172.467728
54.034439	231.193665
55.017391	581.666138
56.04884	341.430847
65.038879	187.849854
67.053398	117.343811
68.049141	1209.093628
70.064842	340.490204
77.038452	7419.889648
79.054039	2058.19165
80.049438	837.255615
81.033272	378.104034
83.060562	700.928833
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90.046516	417.968323
91.054131	4937.056152
92.048653	379.923615
93.069618	2028.820679
94.041489	727.167419
94.066139	89.889336
95.049255	787.682678
95.060295	306.869476
97.075378	301.852448
103.053993	4702.105469
104.049316	1710.265137
105.033195	3442.44043
105.045166	281.806335
105.069649	1603.056763
106.065033	1438.362305
107.048805	2322.924316
107.072037	121.470322
108.079201	145.320175
109.075867	161.516434
115.053703	988.589539
116.047081	224.25705
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117.069954	1322.204956
118.04174	139.566574
118.064812	3384.642578
119.049171	1100.336548
120.04409	209.944672
120.080406	8370.289062
121.048134	135.836609
121.064964	3972.425781
122.0597	1289.470825
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127.053848	332.325378
128.04805	391.32135
129.043106	117.347839
129.070557	1021.857483
130.065323	5704.322266
131.048965	5535.067871
131.059494	386.995544
132.044464	6871.399414
132.066895	182.317581
133.028397	173.246399
133.064087	1038.389893
134.060318	865.969543
134.095596	106.034286
135.043076	455.799713
135.081345	446.322784
137.062408	70.048706
138.067566	270.184448
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145.089294	238.245636
146.060501	2202.730469
146.072922	2203.602295
146.096298	1805.061157
147.044525	217.804916
148.052643	298.127228
148.075623	53711.128906
148.089569	354.159515
149.059067	1490.141968
151.064957	169.738876
151.075394	7057.598633
151.083862	171.242737
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156.080811	712.156799
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159.044418	440.54248
159.081955	188.490005
159.091705	113.340012
160.075638	4864.986816
160.090591	136.072388
161.060287	99.083
162.055237	306.982727
162.068924	446.51825
162.090836	758.784119
164.082626	1948.078247
165.090866	3357.611084
172.075562	4053.280273
174.055008	122.621902
174.067596	1019.226624
174.091064	10142.414062
174.111984	89.412392
175.086594	915.221558
176.069839	742.31897
177.090561	1723.699463
184.099854	139.138336
186.10585	103.301727
187.086227	491.219238
188.07106	169.646973
188.108093	321.412628
189.090622	1968.771484
190.097137	290.469818
191.106766	468.124878
201.100204	1049.855591
201.114578	380.564667
202.084106	113.126511
203.093323	210.428238
203.10524	203.267441
204.10199	1402.076904
206.11824	4038.279297
215.094147	100.947266
215.106812	82.239769
216.101654	196.205475
218.107162	111.440056
218.116531	738.756226
220.13121	330.071167
225.092987	107.129105
232.127029	270.701813
232.133972	1048.178101
247.143677	193.022476
248.15387	68.98156
251.069519	77.834007
265.110321	165.756195
267.103882	521.338623
294.113373	212.704895
310.143585	1830.941772
310.165039	105.347839
320.147949	86.073776
335.175201	404.173798
337.151947	107.972336
338.16449	137.891937
353.186066	7500.501953
353.232666	105.917
354.179474	460.776978
355.212769	82.852448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223943
PEPMASS=381.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acoxatrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1(c2ccccc2)CCN(CC2COc3ccccc3O2)CC1
INCHI=InChI=1S/C23H28N2O3/c1-18(26)24-17-23(19-7-3-2-4-8-19)11-13-25(14-12-23)15-20-16-27-21-9-5-6-10-22(21)28-20/h2-10,20H,11-17H2,1H3,(H,24,26)
INCHIAUX=WSWPNPUMDWOKAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223943
SCANS=12460
41.039001	186.410233
42.033802	340.47226
43.0182	408.320282
44.049706	1297.318848
44.057003	43.035728
56.04916	395.016907
57.033306	34.216167
58.065311	1114.049683
60.044399	148.855591
65.037766	127.25708
67.054604	293.590973
68.048515	150.817245
69.069313	79.117996
70.065178	3275.668213
70.076065	85.681099
72.042763	110.574982
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79.054131	186.040146
80.050362	162.536682
81.033195	187.32399
82.065346	321.086487
84.080681	362.080109
91.054077	5761.9375
91.060051	119.028999
93.068428	134.331467
94.064957	605.596741
95.049797	99.699677
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96.080299	1790.741089
96.088387	60.204094
103.053596	267.855103
105.069557	1506.151367
107.049873	48.631081
108.08197	168.407333
109.028389	577.683167
109.039444	29.925091
110.058647	21.598751
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112.077057	19.59815
115.053238	302.082611
117.069458	951.419006
119.048409	219.51088
120.079857	274.002625
121.028648	505.685455
121.064972	107.499466
122.096474	1441.451416
128.0625	508.739868
129.069534	1351.340698
129.074158	74.299644
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131.084976	642.699768
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141.072632	101.425774
142.077515	426.919006
143.073166	132.561493
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157.101517	614.133057
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166.085938	34.937511
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216.138184	1139.02771
218.117813	75.235596
230.11438	110.339088
231.150009	205.661667
244.127594	28.259565
245.164459	194.796661
271.182892	198.700546
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273.321716	10.904541
294.149902	407.776306
294.163696	36.25386
303.169495	49.033863
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308.167023	50.191853
320.1651	1685.868652
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320.192932	14.329121
320.217438	52.184536
321.17804	74.156532
322.180054	11675.978516
322.199127	80.041168
322.21875	46.491566
323.19458	169.485229
323.996796	13.527024
324.353088	12.886421
339.203156	109.600174
379.200897	945.092773
380.207916	70.077271
381.17865	27.748302
381.217041	18663.591797
381.235321	213.680115
382.169678	38.2178
382.243347	18.833464
382.626648	18.992203
382.646637	35.11858
384.374847	57.40678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223946
PEPMASS=421.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163072 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24)
INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223946
SCANS=12463
333.118286	16.530085
375.16925	35.028324
421.206909	1036.487427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223947
PEPMASS=399.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163072 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(N)=O)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C19H26N8O2/c1-5-26(4)19-23-14-15(17(20)28)25-27(9-10-29-6-2)16(14)18(24-19)22-13-11-12(3)7-8-21-13/h7-8,11H,5-6,9-10H2,1-4H3,(H2,20,28)(H,21,22,23,24)
INCHIAUX=JWGCHGDPSRNTCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223947
SCANS=12464
42.033875	97.291885
43.017799	131.318924
45.033543	3606.54834
55.043686	50.036926
56.049206	129.813477
57.045116	187.433472
58.028301	66.06366
58.065285	478.196014
65.038643	470.064667
73.064644	680.244995
82.027855	151.125473
85.075302	546.046997
92.049187	4546.276367
92.060249	67.995506
93.046021	106.724724
94.040215	142.834167
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94.063484	268.47226
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97.07576	48.273094
107.059219	99.596909
107.073135	116.29422
108.056335	57.771042
108.067863	150.378677
108.084091	35.518059
109.075699	533.008362
110.059563	852.333008
118.065575	39.32695
119.059265	942.000549
121.049736	75.871315
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132.068634	120.67955
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278.114838	55.622589
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336.157318	8091.466309
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336.21814	65.694473
337.173065	119.248512
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353.161407	52.669361
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354.208862	101.015381
355.167328	78.7286
381.216034	173.525314
382.177948	115.02507
382.1987	33768.425781
399.225922	4404.127441
399.253357	34.058716
400.190948	78.608131
400.209778	5487.317383
401.191284	44.302532
402.206024	38.19809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223948
PEPMASS=349.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxefazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223948
SCANS=12465
45.033413	232.372253
89.037865	139.023026
97.043739	73.440231
102.033318	94.882545
103.053627	55.853806
109.044846	333.715576
117.057747	131.920395
122.040375	262.960449
125.014648	639.595764
125.023537	90.727905
151.018295	104.52182
163.005615	125.497169
166.006989	46.123131
183.061371	68.809822
210.032181	164.499313
210.067703	30.309626
211.078659	532.439209
214.037628	38.92588
214.043091	248.251724
223.080307	153.419937
234.048309	223.493195
237.078995	58.960339
246.047836	1428.0177
248.063568	31.924852
253.052628	52.852276
257.028076	53.924686
258.047974	407.153229
259.044006	926.14325
260.030609	62.756241
273.061523	191.998978
275.036224	82.811943
275.071167	34.602631
276.053131	61.492764
276.060486	156.736954
278.073853	31.622833
285.060364	52.066803
287.036957	159.669357
287.044281	62.138126
303.069855	4680.816406
304.051758	94.032425
305.069916	236.800842
331.064331	397.793091
349.077545	116.094521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223949
PEPMASS=371.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doxefazepam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(O)N=C(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
INCHIAUX=VOJLELRQLPENHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223949
SCANS=12466
148.935379	30.0
384.045776	11.0
1235.700806	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223950
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indiplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223950
SCANS=12467
43.019848	69.0
117.056641	101.0
232.480942	11.0
250.077515	70.0
293.095245	45.0
293.108704	141.0
311.113129	64.0
562.082275	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223951
PEPMASS=399.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indiplon [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3
INCHIAUX=CBIAWPMZSFFRGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223951
SCANS=12468
92.049667	30.3617
310.142761	52.045166
336.157928	17.521826
382.198853	331.683777
399.093323	27.474869
400.216217	20.659048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223952
PEPMASS=288.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223952
SCANS=12469
91.054939	25.936789
115.053246	51.473625
117.069756	188.99556
141.069473	54.769928
184.062073	24.149614
186.079056	36.688545
232.070648	33.322922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223953
PEPMASS=306.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abunidazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c([N+](=O)[O-])cnc1C(O)c1c(O)ccc(C(C)(C)C)c1
INCHI=InChI=1S/C15H19N3O4/c1-15(2,3)9-5-6-11(19)10(7-9)13(20)14-16-8-12(17(14)4)18(21)22/h5-8,13,19-20H,1-4H3
INCHIAUX=DBOZSKOENGSGEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223953
SCANS=12470
37.006199	87.365639
39.023014	208.630722
41.038799	343.12442
42.035461	71.04644
43.016987	25.602514
55.041977	149.494339
57.070011	1879.763306
58.028553	58.297756
68.03685	68.098015
68.048874	57.183689
77.038849	103.191521
81.044434	553.015747
82.052116	1229.580688
82.05925	31.880621
89.039757	83.886887
91.053978	2017.537842
95.049217	170.201355
95.08567	101.019142
97.026718	29.524281
103.054337	227.33432
104.049324	43.559021
105.057503	65.212959
105.068733	214.971939
106.040535	42.700951
106.050949	24.393438
107.051529	105.197609
109.038231	52.370377
110.047478	217.50528
114.030724	166.683044
115.052811	248.286087
116.049843	184.900269
116.061646	528.138672
117.056885	188.941422
118.040451	323.688324
118.075333	53.501438
119.048462	702.315308
119.060745	80.686653
119.085732	469.894409
123.043434	304.236664
128.045486	410.312897
128.060547	210.872223
129.069931	655.246704
130.065369	176.15741
131.048996	2043.166382
131.061371	126.529564
131.085281	4042.253174
131.095016	69.380363
132.314285	31.506809
133.052185	425.880798
133.062485	132.914825
133.100998	297.891785
140.045746	63.631058
141.06929	106.812592
143.037247	43.643784
143.062149	45.029652
143.072342	31.605412
144.044266	196.697906
144.055954	103.549103
144.080261	54.628544
145.101425	164.590805
146.036179	54.985207
146.060013	309.164124
146.07077	29.228708
146.094193	75.880615
147.045639	104.447037
147.054474	227.881058
147.080658	826.759766
154.060379	42.159443
156.039673	213.051636
156.044083	31.930717
157.076294	199.111511
158.058975	330.218628
158.0961	160.0755
159.080444	4478.551758
159.10231	48.352604
160.077148	133.087143
161.045059	52.291981
163.113022	174.972565
168.082031	47.849621
169.075211	125.712105
170.047287	82.558258
170.054672	32.572063
171.066223	129.36824
171.092209	58.503666
172.061844	106.623817
172.110641	56.979763
173.084351	164.684128
174.090973	303.940277
174.104523	850.222595
175.075638	248.717758
179.107803	758.908386
184.063217	86.844101
184.077042	135.891281
184.098297	42.655376
185.071411	1532.513062
185.083099	103.358688
186.078552	1839.142578
186.091217	1408.868774
187.093658	79.202637
187.099762	31.331757
188.107056	113.931908
198.068497	57.935261
199.086243	344.167847
199.122177	29.190041
200.095093	155.323563
200.107056	1075.8927
200.124893	52.339741
201.065689	101.666039
201.107956	111.609962
202.075897	32.479439
203.132996	25.72558
204.077774	125.008171
210.115341	123.528961
211.086594	38.139374
214.06131	227.082245
214.124329	24.417395
215.068893	758.466797
215.117355	25.373024
216.084137	45.703571
216.089859	114.461273
219.060989	35.529194
225.13768	86.330795
226.109894	269.352875
227.117874	2026.860107
230.054108	62.587696
231.063919	1323.269897
231.083679	55.685272
232.071426	8208.291992
232.093613	27.059565
233.070038	111.603661
241.132629	257.143158
242.142014	757.459717
243.114227	376.044464
245.080536	55.273701
245.112167	79.253922
245.11676	126.034988
246.086731	184.415436
253.121582	101.744995
255.099228	37.537159
256.107788	471.903595
258.085236	177.323059
260.139008	97.117241
270.126373	115.02449
271.132294	409.239502
273.110382	4927.985352
274.104004	27.492544
274.110107	35.554199
288.134277	8058.687988
288.149872	112.044144
288.162292	26.243612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223955
PEPMASS=334.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127378-46-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2SC(=O)NC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C18H23NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-9,20H,1-6H3,(H,19,21,22)
INCHIAUX=VMWQYEAAXYPFCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223955
SCANS=12472
249.109467	244.069611
260.107544	306.663879
288.137817	1307.443604
316.135956	547.796021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223956
PEPMASS=345.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XK-469 free acid, (R)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O
INCHI=InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-14-7-2-11(18)8-15(14)20-16/h2-10H,1H3,(H,21,22)
INCHIAUX=NUQZXROIVGBRGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223956
SCANS=12473
63.022194	51.723396
64.031403	121.933304
65.038391	1291.376221
77.038177	354.436371
91.053932	1229.088257
92.025581	519.112854
94.041824	202.947754
100.017784	138.775986
118.028717	78.314461
119.048668	236.984421
121.028549	153.717911
121.065186	55.875973
135.996109	224.040939
137.003159	610.550171
152.012939	218.314224
163.005936	1227.045532
164.000412	465.0065
164.050232	107.407913
181.016266	363.736359
181.07724	224.199203
192.067856	243.323166
203.031052	66.744522
207.090668	71.755623
209.07193	88.235695
216.041946	110.903381
236.092957	163.908447
243.068649	488.713287
244.039719	1662.519409
253.049377	34.140926
255.03125	1225.855957
271.027039	245.61499
271.056213	41.128796
271.063568	888.780884
272.033783	1134.925659
273.03653	51.437065
273.042816	1499.15918
274.028168	249.290665
299.059357	2775.792969
299.084045	68.88327
300.052612	23.967867
345.05481	204.931549
345.064728	324.687866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223957
PEPMASS=518.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-AN-019 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Nc2nccc(-c3cnccc3)n2)cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C25H17F6N5O/c1-14-4-5-19(12-21(14)36-23-33-8-6-20(35-23)15-3-2-7-32-13-15)34-22(37)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h2-13H,1H3,(H,34,37)(H,33,35,36)
INCHIAUX=LCPGCGAJBOWMIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223957
SCANS=12474
77.03875	348.84433
78.033264	97.551094
79.053749	367.826263
80.050026	235.129623
103.040871	52.265881
103.054611	41.084362
104.049438	1433.654419
105.044144	397.429138
105.05867	58.197296
106.047394	42.340847
106.064682	1284.537598
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116.051552	183.202713
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120.067314	54.323769
121.068207	54.036213
121.075996	2972.42627
122.060379	358.190796
123.064873	195.458328
129.046204	189.438751
130.051834	140.551819
130.064285	151.352142
131.059509	1384.709106
131.068939	79.078163
133.053391	40.520168
142.053116	64.947983
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147.078506	340.177124
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156.05513	1416.83313
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174.066345	201.669708
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221.090683	55.260738
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301.055389	114.973045
304.120544	50.509922
345.082367	1049.847656
346.065796	59.822472
346.088776	53.22303
395.073364	42.069256
414.101288	41.009121
415.113434	46.423382
430.12796	56.272537
437.11618	80.94558
438.11438	281.041473
438.126923	79.166641
456.103729	43.560532
457.111664	140.535248
458.102661	49.572956
458.12204	1274.953491
463.10025	46.468945
478.128418	319.521149
498.134979	6533.055176
500.11319	523.797913
500.130707	17462.287109
500.160187	158.920898
501.170654	44.295677
518.034851	52.171532
518.080383	41.216488
518.088318	68.610023
518.098511	88.566467
518.117004	72.423759
518.141663	93846.835938
518.168823	2392.723877
518.454346	47.581188
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518.801819	41.548759
518.816406	90.007706
519.124695	146.22818
519.16748	147.838943
519.346558	59.735081
519.365906	48.802834
520.083557	40.087521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223958
PEPMASS=474.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OSIP-486823 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=C2C(C)=C(CC(=O)NCc3ccccc3)c3c2ccc(F)c3)cc(OC)c1OC
INCHI=InChI=1S/C29H28FNO4/c1-18-23(12-20-13-26(33-2)29(35-4)27(14-20)34-3)22-11-10-21(30)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19/h5-15H,16-17H2,1-4H3,(H,31,32)
INCHIAUX=KATLSKIJHJJAEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223958
SCANS=12475
65.038132	909.953918
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153.055099	112.634735
153.070541	423.065613
154.061295	466.333252
159.060394	435.244904
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166.061768	1139.128052
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173.075775	1699.800537
181.085403	7060.244629
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190.063019	89.766151
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278.079407	127.968803
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278.112091	265.283325
279.081635	1393.560547
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279.117523	675.972534
283.110168	83.267258
286.100159	216.302872
290.130066	266.171448
292.088745	610.561829
293.096466	2489.166016
294.104645	11396.490234
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295.07724	736.888123
296.118805	452.745239
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305.100311	116.367477
307.111877	1399.174683
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308.296631	39.155163
309.092529	956.397156
310.099915	1407.063843
310.136536	4712.157715
311.108002	1697.86731
323.106873	2980.011719
324.784607	25.243511
325.123138	12945.097656
326.169281	52.687466
335.110413	67.351181
336.115112	293.202667
337.084045	361.86554
337.113831	119.582153
338.088928	204.706787
338.128998	217.890945
339.138184	4212.635254
339.150452	203.261444
340.128357	95.432083
341.154266	5829.150879
352.104004	403.159821
352.124695	79.422417
353.118774	186.353195
367.134094	2996.254395
383.15274	696.198914
398.17038	338.784027
415.168854	343.054108
429.183563	61.363056
458.186218	71.377136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223959
PEPMASS=528.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=119646-52-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29)
INCHIAUX=BOOGSGUHOOWQBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223959
SCANS=12476
44.049622	2032.908569
58.065536	677.086243
75.092255	202.976959
99.093353	274.201752
101.070633	168.049042
101.107727	332.133423
116.002518	222.201736
119.084068	237.544678
122.071518	245.389008
127.08783	208.593552
134.108231	108.680107
143.011429	949.744507
144.112396	244.950958
147.079529	467.852753
161.023575	147.510117
162.102844	828.378418
162.116943	84.161423
170.022278	1334.846069
171.006546	5357.777832
172.003433	127.14695
172.016663	452.291077
173.00325	1097.955933
214.048691	46465.78125
214.066086	382.121796
214.086929	60.804016
214.475464	16.118151
214.831116	34.544678
214.933441	38.106632
215.470276	11.443805
215.868271	36.14119
216.045883	7026.794434
228.064087	405.809784
241.022079	5531.833984
241.045914	44.308376
243.021011	3013.860107
244.016785	62.378922
245.090927	6196.852539
246.060791	51.567715
247.088745	899.750488
271.106293	7364.173828
284.06427	4468.322266
285.057556	188.38916
286.062286	2675.38623
288.132721	9815.540039
290.130432	2234.659424
315.107544	767.233643
317.105011	560.630798
528.147888	3089.262207
530.145691	3311.020752
530.229797	62.662827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223960
PEPMASS=506.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAS-119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1
INCHI=InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
INCHIAUX=PLAVWQHGBMTMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223960
SCANS=12477
53.039139	68.422325
95.059624	47.476089
98.039902	82.892662
98.069969	89.155998
110.03965	41.352444
110.070251	74.146278
112.056183	42.786575
122.073799	43.324673
135.046753	73.64666
136.056442	52.257168
144.082275	222.121521
144.960358	183.13028
145.059494	33.25787
145.065231	100.648209
146.958344	78.706619
148.056183	58.569645
155.070679	77.095284
156.081528	88.470665
159.076553	66.073265
162.070663	328.437836
163.068115	78.918732
164.065094	57.934509
169.061844	21.005337
169.076355	50.2439
172.955444	7029.027344
172.966797	225.272934
172.974884	120.621544
172.982147	22.527735
174.070419	639.461914
174.952652	2456.913574
179.095352	15.825837
183.09108	58.52462
185.081512	560.930359
189.081696	51.619335
191.096771	69.92704
195.091263	57.948433
201.982315	36.064243
205.08699	30.238718
206.096024	1682.068604
206.11319	84.199585
208.075775	28.181816
222.101608	42.772881
223.096146	51.35181
238.120041	39.691277
239.130493	52.05817
242.089172	48.302734
243.103241	343.583771
251.130005	235.568039
252.007736	49.61301
254.014099	112.968628
257.120453	49.104671
259.135895	4238.756836
271.122925	39.631721
271.134735	6151.933594
271.148651	90.941078
286.143005	34.878307
288.164185	81.652512
316.15509	141.278305
363.042786	42.040192
365.041016	73.935669
379.04483	84.889389
431.082977	295.47876
433.06839	18.932657
433.083099	210.975525
440.096558	58.132851
441.095215	17.90921
442.095978	112.33326
460.110291	16415.542969
460.134064	168.671158
460.268036	10.471312
461.916595	27.396675
462.034943	16.95718
462.106964	5910.692871
463.100739	13.839869
463.504669	13.215846
463.833099	25.881227
468.100006	109.415588
470.088165	77.181633
488.105469	4923.970703
489.126129	42.782265
489.149872	25.828722
490.102417	1865.806274
490.131165	66.266029
505.618134	25.201096
506.115875	1900.723633
507.12619	276.07077
508.111633	733.172424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223961
PEPMASS=343.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TILOMISOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1
INCHI=InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
INCHIAUX=PUYFLGQZLHVTHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223961
SCANS=12478
53.002705	283.072174
58.996349	38.922207
75.022621	134.843414
77.038574	216.981308
90.032616	200.769928
93.054344	112.09565
94.992401	68.830437
97.065079	16.659256
101.038971	303.604919
102.033287	78.868912
102.046158	717.907043
105.04464	678.917542
109.100655	63.379795
114.043831	128.775085
115.053543	219.74469
118.052277	153.03891
119.0616	94.95369
122.005882	5375.769531
122.019257	17.127726
123.019516	13.026958
129.045258	119.631325
131.049637	381.793182
131.060745	146.444061
134.005127	97.458946
134.019485	121.308601
137.014877	1608.036499
138.995758	570.595032
139.01207	55.859985
148.008606	43.278702
149.01651	11866.4375
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149.03035	162.240051
150.018814	93.120689
150.032257	100.019562
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159.044113	134.59169
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161.023163	75.710121
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214.040009	60.982155
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271.017975	62.494446
287.042603	53.71146
290.044983	28.3389
296.01889	101.727768
297.024841	4443.750977
298.032196	5066.601074
298.04953	64.358597
298.076172	25.165188
299.020935	615.968079
299.058228	57.057232
300.042542	148.840912
308.066467	60.167912
315.027649	68.236404
315.038788	70.375076
325.019562	570.138611
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327.009979	24.304514
330.136108	24.056805
342.755005	16.097765
342.960327	49.167847
343.005249	54.140442
343.030334	34407.722656
343.05484	25.970037
343.498657	16.890797
344.012543	59.027061
344.056793	151.546463
344.809784	32.781845
345.012695	40.079754
345.038116	76.698914
345.389954	22.678551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223962
PEPMASS=503.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpu-23 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2
INCHI=InChI=1S/C31H38N2O4/c1-21(22-8-9-24-17-26(35-2)11-10-23(24)16-22)31-27-19-29(37-4)28(36-3)18-25(27)12-15-33(31)30(34)20-32-13-6-5-7-14-32/h8-11,16-19,21,31H,5-7,12-15,20H2,1-4H3
INCHIAUX=QFTYEBTUFIFTHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223962
SCANS=12479
28.106955	15.69743
37.006901	23.70956
39.022358	29.776005
39.024212	51.586918
41.038925	52.527645
42.033665	105.024612
42.03648	13.808953
42.040756	49.226376
44.04985	303.65271
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100.217964	19.164284
124.076149	19.255011
146.06218	28.814491
154.077011	15.137836
160.077011	17.261343
171.080475	29.276068
176.07077	199.18808
177.074844	61.36956
185.09642	76.090767
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191.101364	59.521595
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192.102829	48.143555
192.108887	29.333492
197.096146	25.232656
203.107178	31.55102
205.108566	70.457222
232.097046	562.800842
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233.09584	15.621184
233.104004	1170.544556
233.120026	15.689451
234.111053	139.296631
318.192322	20.394926
376.189178	45.796486
378.209778	17.609974
503.290894	2773.532959
504.278748	39.710354
504.29068	74.750496
505.28009	58.315281
505.301422	34.20155
789.252625	21.799311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223963
PEPMASS=431.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bicalutamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
INCHIAUX=LKJPYSCBVHEWIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223963
SCANS=12480
43.018181	310.026123
58.040066	24.732983
75.022446	53.150482
81.069153	19.021215
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168.049118	18.278376
187.047287	915.751953
188.060654	44.761738
217.032028	677.304321
218.04187	35.921959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223964
PEPMASS=313.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
INCHIAUX=WTFXJFJYEJZMFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223964
SCANS=12481
77.039658	64.757065
102.033813	130.280914
119.060867	124.463013
120.04422	4428.529297
120.069794	274.389282
130.038895	84.64946
130.065445	111.691765
132.044846	507.675507
136.064514	170.11911
137.071289	851.560852
137.082855	82.942123
147.091995	849.517761
149.070526	164.801285
160.075867	523.63855
177.101059	230.295242
279.112823	756.151917
296.138885	3147.102295
297.117981	46.775688
313.160706	50.271481
313.166931	151.509018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223965
PEPMASS=358.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRELAGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O
INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3
INCHIAUX=IWYJYHUNXVAVAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223965
SCANS=12482
42.033894	432.355621
54.033508	452.872223
55.01757	516.19519
55.053776	1552.445435
56.049385	2931.82373
57.069916	205.228973
58.028839	591.445679
65.038803	429.170929
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68.049355	1591.599976
70.064857	4164.013672
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80.049164	1265.625
81.021843	149.665009
81.044945	336.05777
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82.028427	1817.213867
82.06472	6826.541504
84.044243	148.853043
84.080528	16699.871094
91.052315	245.510895
92.049416	323.069763
93.043167	216.477112
94.029114	313.455322
94.052231	460.679626
94.064598	299.325195
95.059822	618.978088
95.072983	215.648193
97.038467	452.305908
98.047234	1345.942749
99.09082	341.608459
104.048325	145.568649
105.056618	384.481812
106.029015	380.325195
106.064156	600.767822
107.028931	7359.145996
107.039635	320.151581
108.024231	549.300415
108.044296	455.067261
108.080742	898.28479
109.075325	247.824097
110.060051	526.785522
111.018471	371.487427
111.054329	500.28894
114.032883	203.713257
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116.048889	161.161423
119.061401	202.881866
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120.069115	149.563828
121.039429	2374.575439
121.052101	187.416183
121.076088	1749.354004
123.055504	616.769043
124.074715	142.392746
125.034637	771.414429
125.108444	316.604919
126.041786	3312.316162
126.102997	151.450653
127.084778	153.966232
133.045517	173.279572
133.052612	662.156494
133.077682	169.327682
134.019135	167.057755
134.039597	74978.046875
134.053848	1391.510376
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139.050751	456.119141
140.057266	1525.742676
148.026947	153.448166
148.055649	193.824097
148.060989	186.975098
149.051132	163.773499
149.070557	991.32312
150.10144	168.120483
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151.07251	360.664093
151.08699	4550.812012
152.050903	3151.250732
152.083252	181.891983
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154.060516	1746.216309
154.072845	297.479462
156.077042	1959.232056
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162.071121	417.118805
163.066406	1771.464111
164.058502	847.787842
164.083084	173.72525
165.10379	562.845764
166.060776	499.079529
167.068558	1152.651611
169.098709	349.343536
175.066925	305.098694
176.049362	218.807144
177.046234	743.922913
177.065781	1421.230469
178.061172	852.679321
178.076111	331.706238
178.098358	504.436981
179.080246	916.633362
187.068451	193.060242
188.087814	184.905991
189.081512	314.7229
190.074905	978.187622
192.076614	1466.588623
194.092117	4741.913086
200.087814	462.537231
201.045959	1079.070312
203.060608	226.020187
206.092377	4949.627441
207.100342	13829.311523
214.078522	383.404358
215.060043	714.086426
215.097595	249.069885
217.113007	1288.014282
218.070602	267.213226
218.07869	147.560272
224.126343	241.985519
230.072128	746.237366
233.069809	153.33017
241.113266	500.107635
242.07283	1062.262329
242.107986	211.221268
256.08847	804.429016
256.124878	355.194946
257.127014	177.103668
258.13858	169.239883
260.086914	235.505936
260.118988	147.680527
272.083862	144.915634
275.094055	1200.101074
282.10733	301.351807
283.134583	232.392746
284.118958	11725.649414
287.093475	3998.442383
299.092957	805.925781
301.146301	1826.231445
313.110657	1737.133667
315.164825	298.973236
329.138763	722.984619
341.140808	29010.904297
358.167511	4797.154785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223966
PEPMASS=598.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C28H35N7O8/c1-16(32-27(40)21(29)13-17-6-10-20(36)11-7-17)26(39)31-15-24(37)33-22(14-18-4-8-19(9-5-18)35(42)43)28(41)34-12-2-3-23(34)25(30)38/h4-11,16,21-23,36H,2-3,12-15,29H2,1H3,(H2,30,38)(H,31,39)(H,32,40)(H,33,37)
INCHIAUX=GITZDAJUYIVNNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223966
SCANS=12483
56.049385	137.0
58.31414	11.0
69.700989	82.0
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70.038696	138.0
70.050217	63.0
70.064873	7654.0
70.071251	99.0
70.181732	47.0
70.39241	22.0
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72.044258	242.0
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84.079796	25.0
84.084114	79.0
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91.054527	562.0
91.065666	26.0
91.967163	46.0
92.149498	39.0
92.197754	24.0
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101.071182	142.0
101.077682	139.0
109.063194	97.0
115.041176	29.0
115.086594	10843.47168
115.098228	422.0
115.661934	29.0
115.852882	23.0
116.006767	14.0
116.07106	46.0
116.399559	29.0
116.48938	29.0
118.064377	74.0
119.048775	1025.0
129.066208	1149.0
131.790436	22.0
135.979218	148.0
136.045151	31.0
136.075882	16146.889648
136.090958	96.0
136.811966	13.0
136.84137	31.0
137.073715	208.0
137.739426	11.0
137.945953	15.0
139.053116	115.0
147.045258	65.0
148.048752	132.0
148.073593	229.0
162.091736	639.777649
164.067444	122.0
165.066788	98.0
184.272568	108.0
191.093079	86.0
207.033569	57.0
207.113083	3073.0
207.128494	50.0
207.922653	51.0
208.113739	317.0
209.235992	16.0
219.079468	86.0
222.086227	86.0
233.131439	158.0
235.107864	2673.837646
235.869034	15.0
236.197189	35.0
236.293747	15.0
246.121017	107.0
247.110062	115.0
248.106033	85.0
248.370819	11.0
262.113708	139.0
262.120636	363.0
275.100403	76.0
290.111877	87.0
291.118591	154.0
291.874786	40.0
292.122345	426.244476
292.13028	2203.755615
292.242493	16.0
292.984009	12.0
293.156097	73.0
294.038788	12.0
294.755615	11.0
297.127869	104.0
302.108337	82.0
304.115387	63.0
307.1427	147.0
307.187988	130.0
318.109955	110.0
321.114349	110.0
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323.14679	89.0
330.115265	58.0
331.094788	124.0
332.158752	92.0
341.143829	94.0
358.140839	43.0
358.170563	89.0
363.699615	11.0
364.161469	95.0
367.935211	11.0
382.135742	84.0
413.148285	99.0
418.169128	207.0
439.159668	155.0
456.190643	626.649353
456.203735	61.0
457.040344	52.0
484.181885	438.0
484.216766	115.0
553.234619	84.0
620.237	311.0
983.789429	111.0
1217.628662	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223967
PEPMASS=301.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5842 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1
INCHI=InChI=1S/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2
INCHIAUX=SBVRDBPUULCCRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223967
SCANS=12484
41.026257	94.594337
42.034187	3262.812012
53.038342	106.285988
55.030052	124.968445
55.054417	5134.605957
55.061966	38.938694
56.049217	1544.602417
57.070282	102.815765
67.053574	126.309479
68.049545	49.27845
70.040016	419.372833
82.038757	213.279175
82.044907	46.539024
82.06501	218.671783
84.047905	10.254846
84.059631	74.016373
84.072853	89.073143
84.080681	70175.375
84.091698	963.381836
84.161415	15.220124
84.263138	16.448862
84.346458	129.764328
84.352203	65.6147
84.489906	15.066985
84.60228	18.062332
84.873253	13.274949
84.881615	26.918877
84.929207	16.986717
84.935425	11.109321
85.010361	29.150497
85.016258	20.017864
85.042702	25.48513
85.078003	308.089905
85.453163	12.574136
109.04351	56.808338
124.086632	2240.402344
124.098557	50.578991
153.113968	698.485779
232.148117	251.360947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223968
PEPMASS=374.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clebopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223968
SCANS=12485
65.038322	889.833008
68.013451	311.634674
72.983414	66.770607
77.038315	230.017471
78.034714	464.581665
82.064568	185.635025
86.99942	70.688187
90.033722	7296.067383
90.043381	135.635025
91.010864	144.282196
91.030815	33.25901
91.043236	229.509918
91.053825	32451.367188
91.064468	161.199783
92.049576	1835.223999
92.0681	37.247238
93.057091	4431.867676
94.037643	93.458794
98.999535	823.710632
106.030479	118.846947
106.064034	54.911884
108.044945	130.629318
110.999313	205.893677
113.002441	2215.225098
113.015068	351.505157
114.01033	316.812439
115.000603	236.20549
120.043655	493.598969
126.010063	10135.905273
128.006729	1308.631714
128.026199	3959.735352
130.024078	486.212372
138.009598	98.552979
140.997208	17474.359375
141.011246	190.92366
142.064011	13.988227
142.994064	1994.899048
144.0215	748.248047
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154.005508	3132.498535
156.000397	299.832367
156.02005	1752.420166
168.992401	7778.716797
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173.116562	137.864792
174.127487	5776.796875
183.982437	94.407059
183.992615	120.369247
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184.016327	226182.109375
184.032303	7529.546875
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184.410019	439.646088
184.418335	566.33313
184.664017	34.65287
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185.100174	17.976454
185.14299	62.61755
185.217178	22.494114
185.406967	49.846947
185.665268	31.011774
185.998581	103.364609
186.012695	25628.712891
186.032043	155.531494
187.002609	361.1698
187.012207	72.523361
187.063217	27.929359
187.167435	19.105959
187.494156	10.252943
191.154129	718.690796
267.091156	230.782013
268.091736	179.552612
374.162354	1649.578003
376.163544	127.65287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223969
PEPMASS=439.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2094083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O
INCHI=InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)
INCHIAUX=WOAZCBPWCCREDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223969
SCANS=12486
85.02816	13579.638672
96.077293	101.822037
100.073189	47.627151
115.054008	4323.935059
130.065384	2230.285645
161.056274	386.99173
172.06189	201.533997
174.075439	327.873108
248.093185	8896.299805
250.108887	31867.439453
251.101776	283.949341
262.109222	448.10202
266.104065	1167.47522
292.118164	2220.420654
304.118286	245.932327
333.119934	169.017029
348.108856	224.627258
350.124573	4106.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223970
PEPMASS=513.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1
INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3
INCHIAUX=ZMELOYOKMZBMRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223970
SCANS=12487
72.044395	403.761749
109.044258	1916.949585
141.101791	125.335159
156.045456	68.324966
156.052719	74.690826
164.026352	141.281601
190.005219	516.005981
191.013351	3200.47168
193.01004	287.768555
220.016541	1229.351196
222.011917	299.044678
235.063004	382.005585
248.009781	174.963959
263.059265	471.406525
291.006958	92.55957
291.052795	36258.375
291.07309	197.382919
292.118988	14.392684
292.456238	27.958157
293.049774	5960.179199
293.568756	20.637602
293.7146	15.530109
293.983856	36.556755
399.091705	78.713058
400.087738	66.736786
428.195801	49.593563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223971
PEPMASS=613.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiglutatione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
INCHIAUX=YPZRWBKMTBYPTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223971
SCANS=12488
42.034	55.341309
53.038116	71.402847
55.054077	187.506912
67.055969	22.29406
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87.025963	294.802185
91.020706	70.668137
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94.06588	84.736671
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100.039131	171.386627
104.053787	63.820671
106.065071	2751.678223
106.076881	59.585018
110.082489	68.87133
111.055618	93.965141
113.027618	37.06562
114.03698	653.472412
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119.0494	60.386585
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132.081512	51.94043
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150.054337	111.216721
151.085892	64.103966
154.031082	39.879494
158.060822	77.581398
158.082581	30.36985
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215.088028	44.377396
216.031067	167.389236
227.117004	37.131577
233.11676	277.076843
234.041931	110.275375
242.083755	217.909775
257.131165	42.756985
261.106201	537.338318
272.093994	101.426697
273.127289	57.902428
278.132812	562.125183
287.08606	68.823174
295.111664	45.096573
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304.110474	64.94342
304.146851	33.701538
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315.079041	30.738049
324.139496	392.322052
333.09256	28.265699
347.127014	32.062374
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353.084076	21.368263
367.0961	78.797729
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405.073425	93.562508
419.095947	165.596024
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461.186279	80.800987
473.189941	38.791237
485.188599	30.4447
486.171295	64.729324
503.1987	49.681297
525.153564	38.906631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223972
PEPMASS=349.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=951155-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1
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INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223972
SCANS=12489
39.023808	37.886101
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210.126968	43.598362
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213.13765	140.930862
214.146606	162.119247
217.169739	227.809601
218.171112	41.716328
219.185471	4564.472168
220.111801	928.508911
220.196808	66.483521
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224.107513	52.899647
225.150696	66.676682
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274.160004	209.465134
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300.174683	101.629845
301.17923	63.458759
318.187103	72.125526
331.21701	2336.130371
331.231964	51.325531
349.213074	41.738091
349.227509	17402.574219
349.245422	122.449982
350.218445	69.787323
350.244385	47.578655
350.2547	52.756554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223973
PEPMASS=371.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rebamipide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223973
SCANS=12490
43.017673	42.371201
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218.061478	38.263302
309.08136	43.168179
325.074829	63.31089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223974
PEPMASS=357.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAMPRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2
INCHI=InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3
INCHIAUX=WRHGGQFJPWBBTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223974
SCANS=12491
42.03384	147.667297
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314.505707	27.007349
315.302826	16.599215
357.207916	276.508972
358.210388	227.902222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223975
PEPMASS=427.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1
INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)
INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223975
SCANS=12492
41.036903	113.594322
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382.216431	1998.477417
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428.538147	18.293993
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428.70813	22.718084
428.766663	12.264665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223976
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
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INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223976
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534.608582	10.83145
534.69635	17.552458
534.957886	14.160707
534.976013	25.339663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223977
PEPMASS=500.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223977
SCANS=12494
67.053558	44.955349
120.081505	75.16954
146.060974	44.070126
162.091507	59.686279
201.093231	67.133392
201.098557	121.702049
240.132019	32.502331
255.110718	544.763794
269.126617	215.59935
281.124329	75.210777
282.077484	40.648735
297.157623	42.251488
310.116943	66.089119
324.13446	32.888599
325.18454	117.187584
325.192261	233.147125
482.151428	149.367096
500.15863	24.468575
500.166351	113.105324
501.184601	30.124191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223978
PEPMASS=478.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223978
SCANS=12495
39.023407	250.780014
41.039505	252.971725
42.033943	140.064133
53.039291	50.428886
55.016388	109.780357
55.054253	1374.776733
57.033123	80.870003
58.028751	982.062561
58.994953	91.753281
67.054153	672.52887
69.032555	58.852802
69.069733	4404.129883
70.994957	210.032257
77.038498	279.600708
79.054176	121.838257
81.070045	191.840393
83.085342	297.303375
85.010529	449.680939
87.026245	118.132812
91.05407	2392.742188
93.069664	986.928955
95.085419	3518.468994
97.011177	104.44783
97.100677	539.832581
99.025131	66.905739
100.07431	77.583595
103.053658	1359.252319
105.069618	3841.444824
107.049225	54.793953
107.085754	226.342163
109.06411	184.92952
110.095673	65.697922
111.082428	87.430954
113.005692	49.746124
113.999634	76.579742
114.966438	627.377197
115.020676	69.299431
115.053772	105.012245
115.059021	57.118828
116.98246	136.052216
117.069572	146.55629
118.06501	513.185913
118.073608	63.427086
119.04882	1059.605225
120.08049	21418.898438
120.092964	47.511478
121.011543	43.987236
121.064293	191.206314
121.071129	43.785435
122.096962	74.65596
123.080055	646.290222
125.095215	78.762077
127.057922	417.854614
128.052567	103.924889
128.982422	771.954041
129.073578	106.090553
130.062958	59.208584
130.976715	42.619148
131.050232	116.734024
132.080521	66.792206
133.06572	53.704281
134.096252	3696.935791
134.110245	46.53511
135.0242	55.24091
136.076767	56.316193
139.059357	109.289505
140.98317	228.798218
142.085724	52.750221
142.961731	379.103607
142.998657	57.138885
144.079422	172.33461
146.02623	60.737015
146.060013	274.441254
149.04277	63.889801
152.984131	58.241959
154.998413	376.77774
155.053558	360.421021
156.103043	66.517677
157.066376	53.618279
162.091599	902.597229
166.999527	112.676315
167.05307	55.209633
168.102005	107.734161
168.977844	838.421204
169.014084	171.362869
170.993195	1630.759033
172.074432	52.119652
172.988129	52.095219
179.118332	1163.233154
181.014908	702.247192
182.993118	1479.956421
183.009201	62.56028
184.036423	85.899406
184.095444	80.379173
185.041	752.696899
185.049255	54.40329
185.06279	312.375702
186.048508	191.165436
186.092575	56.81171
188.064423	45.654202
196.075592	86.915413
197.006287	87.156723
200.074432	97.009956
202.084564	43.695877
206.076248	61.353264
210.98941	191.541153
211.059601	130.12999
214.086716	97.24955
216.068451	635.228821
221.045837	483.100464
239.055954	2623.839355
241.04982	80.939041
242.154404	158.748337
249.040314	55.093113
252.138214	259.265961
266.065796	89.45475
267.050385	10854.763672
268.072235	57.360909
269.043488	405.222717
269.059784	64.732201
270.149689	1614.835083
271.144653	89.680923
274.128265	96.964531
284.110168	69.533005
298.141357	64.535622
300.072418	150.090668
302.121246	1853.687622
303.170074	42.941422
308.078827	103.514847
330.113892	94.249901
340.122406	87.920639
341.124664	56.607067
368.113129	258.789154
386.123901	1206.174194
401.136993	54.374153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223980
PEPMASS=499.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Temocapril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)
INCHIAUX=FIQOFIRCTOWDOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223980
SCANS=12497
264.012695	150.460754
425.086639	28.830399
499.136719	214.999649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223981
PEPMASS=477.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Temocapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)
INCHIAUX=FIQOFIRCTOWDOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223981
SCANS=12498
42.034046	97.041611
44.98011	129.979675
55.018215	363.782135
58.028912	486.148865
58.994957	3543.431885
60.991676	100.518066
61.010563	200.229996
68.050034	149.738266
70.029602	79.528313
70.994774	519.832397
74.006386	113.804161
76.021675	428.216675
76.039162	324.129974
77.005997	89.031723
78.034157	117.724342
79.054237	69.197838
80.049507	89.751228
85.011429	167.370407
86.005585	1403.656982
86.023056	374.399353
86.060005	66.929962
86.989807	979.719177
88.021233	673.066223
88.039482	886.49469
91.054245	4146.970215
94.028061	231.91893
97.010612	3230.154541
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99.013428	1323.916504
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101.005287	64.318748
102.053734	164.490814
104.049355	216.134613
105.057068	404.447083
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108.045525	68.168472
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111.02594	11429.908203
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111.041519	70.426201
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114.055313	260.05426
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116.070518	1693.623901
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124.0401	98.762894
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140.982834	781.304077
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143.047852	113.007011
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147.025223	631.427734
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150.03717	1864.451538
151.02063	1590.386597
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180.027863	194.340118
181.014328	549.323975
182.026947	1379.246216
182.039352	62.9245
183.016434	149.303833
184.042862	10488.884766
184.058212	86.634003
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189.09285	89.766907
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190.04303	85.221458
190.051178	145.727234
190.068375	3984.462402
190.085251	77.552452
192.02623	185.033966
192.067154	145.177948
192.083832	1215.577881
192.137787	110.907539
194.99382	1071.28125
195.03566	278.35614
196.016357	84.520363
196.025085	1130.27002
206.026321	208.559479
208.042816	1444.565552
208.133163	314.928772
210.05928	1200.335327
211.010498	155.529572
213.998825	1378.922363
218.026611	534.613953
218.063736	75.013496
220.134048	66.978638
221.064133	87.863419
223.030487	109.895927
224.020081	3561.932373
224.037613	3461.913818
226.012192	88.245659
236.03772	2666.892822
236.108978	304.360199
238.035919	92.958122
242.030182	2065.357422
252.015427	241.191757
264.104919	1691.015991
266.120758	1882.974243
270.025543	5483.504883
272.020172	115.377716
300.106537	84.204163
403.113892	2422.055664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223982
PEPMASS=340.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-526 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12
INCHI=InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3
INCHIAUX=NXPLYKRKIFPEOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223982
SCANS=12499
39.022766	172.004761
41.038811	344.19986
57.013756	91.802483
59.028828	112.530701
60.789734	43.571117
62.014717	57.148506
63.022675	66.534988
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244.144653	3419.322266
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279.142487	52.254627
284.119629	739.449219
320.173981	781.741577
320.180176	70.288139
340.180389	1274.981812
341.180481	53.425182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223984
PEPMASS=549.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=104060-12-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(OCC(O)CO)cc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H30N2O9/c1-16-23(26(32)36-3)25(19-5-4-6-20(13-19)29(34)35)24(17(2)28-16)27(33)37-12-11-18-7-9-22(10-8-18)38-15-21(31)14-30/h4-10,13,21,25,28,30-31H,11-12,14-15H2,1-3H3
INCHIAUX=QLNAYPDWIWUVHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223984
SCANS=12501
43.018311	28.182531
93.068443	21.265533
121.065643	167.71138
159.081161	23.980043
267.118652	14.313597
549.184814	979.291809
549.228149	23.717407
550.182434	33.551918
550.19281	231.609283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223985
PEPMASS=472.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223985
SCANS=12502
54.033886	47.45985
81.044106	701.848083
105.069939	91.75386
113.070625	348.76416
115.053154	81.632698
120.080757	1697.789185
130.063797	45.150513
132.079559	66.316734
141.069839	39.184689
148.076477	234.298721
151.055725	81.797699
152.06189	3270.719971
152.074432	89.144875
165.069427	1174.360352
167.085068	3786.950684
167.099075	80.905937
194.992004	12.093005
195.057693	52.815544
195.080368	49254.621094
195.095993	400.857452
195.229492	27.878939
195.484131	15.245999
195.631027	22.149611
195.769821	29.401968
195.792847	27.921625
195.907486	23.037867
195.983902	22.351219
196.000778	18.035637
196.176468	20.524603
196.267838	18.639799
196.314102	29.935741
196.405304	14.960616
196.438324	20.09244
196.765488	13.551072
307.143188	103.863037
307.150665	101.345451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223986
PEPMASS=494.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223986
SCANS=12503
77.022758	112.541824
121.036896	276.668793
142.039261	265.161285
240.085663	68.757271
254.086395	60.233906
268.105316	14.388248
282.084503	168.16507
299.115601	47.154598
344.137573	109.099007
395.175629	157.537735
462.17868	1192.633423
462.197662	48.137947
494.201813	242.787369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223987
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223987
SCANS=12504
43.029003	408.0
48.189327	94.0
55.029007	2916.0
55.978851	136.0
56.036446	125.0
56.048203	109.0
56.228249	95.0
57.043812	124.0
61.862679	106.0
66.028069	117.0
69.963478	115.0
70.039749	7760.0
70.051422	162.542938
77.019402	99.0
82.039803	9992.0
82.045776	93.0
83.036057	111.0
84.056747	87.0
87.432106	89.0
89.038712	234.0
90.041878	98.0
90.399918	112.0
103.062843	97.0
107.029037	120.0
109.046783	116.0
110.033058	91.0
110.7575	98.0
113.429657	132.0
115.724426	104.0
116.008453	86.0
116.048698	1284.0
118.054123	89.0
121.042091	134.0
123.0252	143.0
125.476151	104.0
126.675339	88.0
126.710693	121.0
126.908783	93.0
126.945946	117.0
126.993965	98.0
127.035423	69619.78125
127.049194	961.0
127.362137	126.0
127.369225	122.0
128.056122	96.0
129.071198	98.0
131.059418	96.0
133.010071	872.0
134.040482	475.0
135.006607	91.0
136.852371	102.0
140.030594	946.067505
141.014191	877.155151
143.061646	98.0
145.046021	261.0
146.007202	93.0
152.029831	414.0
153.049362	115.0
154.045837	4092.0
154.898849	90.0
155.030212	8429.495117
155.059189	194.0
159.013763	169.0
160.021454	3835.0
160.046005	232.0
164.041275	102.0
165.050491	641.0
169.059082	638.34021
170.039398	111.0
172.054459	233.0
175.97641	99.0
180.02684	88.0
180.632141	148.0
183.060455	149.0
185.513336	145.0
187.02742	108.295494
187.033142	249.704498
188.031113	126.0
197.052628	1762.63562
200.040985	453.0
204.05455	86.0
205.040649	105.0
211.032303	88.0
213.048523	5498.111328
215.042191	172.0
215.063477	13480.0
215.074875	157.0
215.083115	115.0
216.052795	254.0
216.077011	147.0
224.051941	118.0
224.063095	56862.644531
224.081131	389.0
224.098953	106.0
228.067673	167.0
307.105408	92.0
311.051147	114.0
315.429199	115.0
331.069641	251.0
336.052887	177.0
336.065948	98.0
337.077301	126.0
340.077087	98.0
350.078278	106.0
351.075806	2765.254639
351.092987	114.0
369.054993	180.0
369.087097	13088.0
369.111328	280.349701
371.081329	287.124542
408.129211	108.0
420.117676	112.0
420.16275	84.0
421.116211	88.0
1182.800537	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223988
PEPMASS=301.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5842 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1
INCHI=InChI=1S/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2
INCHIAUX=SBVRDBPUULCCRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223988
SCANS=12505
41.039501	147.324066
42.034679	2372.271729
53.039757	206.237854
55.054764	4905.637695
56.050102	1215.560059
67.054794	247.80307
70.040344	516.30658
82.04071	287.389008
82.067368	74.243202
84.070122	32.463501
84.081238	69595.359375
84.092026	906.336365
84.139313	10.974696
84.172325	24.295389
84.347038	73.223549
84.352852	36.03508
84.636948	21.457319
84.734711	17.861517
84.77021	10.573136
84.9739	12.558168
85.077515	253.670731
85.202698	15.436534
124.086884	2855.722412
124.094574	63.983528
124.100716	17.669651
125.099632	75.607162
153.113251	773.466125
232.152527	34.377945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223989
PEPMASS=319.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(F)(F)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C12H10F4N4O2/c13-7-1-2-8(9(14)3-7)11(22,12(15,16)10(17)21)4-20-6-18-5-19-20/h1-3,5-6,22H,4H2,(H2,17,21)
INCHIAUX=KDHNDVXHMRYACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223989
SCANS=12506
43.029942	439.019836
44.014126	900.396729
56.965111	36.881615
66.999435	1024.545532
70.040199	19891.041016
70.050957	210.241135
71.037262	247.776581
73.009521	303.596283
78.01548	229.30809
82.039589	108.138412
84.960289	1253.424316
90.999123	94.049759
91.0186	86.905647
93.015236	1829.258179
93.027161	125.046486
99.022911	38.780621
101.019203	162.975418
109.045975	74.955162
119.029701	238.106476
127.03569	15579.954102
127.043945	267.205353
127.0569	33.870678
128.156036	19.164289
137.019699	557.844727
139.035126	1494.828491
141.014053	209.995544
147.035019	201.640121
148.962585	123.29068
154.047379	217.427933
155.029648	306.606995
157.025696	2318.03833
159.042343	702.15564
162.034256	234.934875
162.974762	712.580078
163.01973	58.370029
164.029678	147.636108
165.014938	411.904938
167.031052	507.813904
175.017532	220.95755
177.033096	110.249062
180.987595	81.580132
182.041733	1451.322266
185.021225	2371.009521
187.03624	1121.444336
189.032745	674.567505
192.024673	113.750259
193.009369	1259.659058
202.047485	4224.554688
205.028717	799.450684
210.03627	2723.324951
210.055374	42.756134
213.016342	625.554382
224.063217	943.38916
230.042084	2102.638672
250.048462	1594.260376
256.047424	443.498566
258.065186	182.28476
302.054626	202.685028
319.081329	524.913269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223990
PEPMASS=528.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=119646-52-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29)
INCHIAUX=BOOGSGUHOOWQBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223990
SCANS=12507
44.050167	576.317444
58.065781	138.761719
101.072227	60.292717
101.10775	122.267044
116.000801	145.972916
127.086647	193.887558
143.012268	155.256912
147.08284	65.829025
161.023163	47.355034
162.104218	82.854874
170.023636	409.773071
171.006729	972.583923
171.01561	59.693272
173.003448	152.719742
214.048889	10219.381836
214.058319	68.272804
214.067551	87.753273
214.235107	21.15329
215.05545	138.698654
216.044617	1028.143188
241.023422	1096.382568
241.039764	63.837696
243.020081	818.812927
245.091324	1373.675781
247.085693	132.880051
271.100128	358.69989
271.108063	1550.267212
284.064117	1045.266357
286.061066	262.00531
288.132416	2333.376221
290.12854	270.131989
315.108551	44.790703
341.121521	52.9995
454.054169	45.340317
528.146729	812.149475
529.157898	45.409348
530.128723	62.86277
530.144958	620.858643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223991
PEPMASS=349.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=951155-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)
INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223991
SCANS=12508
42.034184	60.4884
44.05022	534.568054
51.024651	124.751091
55.054482	195.16893
58.065777	81.027435
65.039047	70.676262
67.054726	516.529236
68.050797	58.98634
69.071213	47.32761
70.065674	322.040405
76.999466	30.425287
77.039009	2808.219971
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80.062042	27.704443
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91.05442	1998.214478
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102.045853	196.502655
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198.127014	47.153458
199.119675	26.970554
199.128845	28.470753
200.142578	49.933083
208.11058	37.131741
208.116425	29.603292
213.140244	68.709854
214.146957	44.334129
215.148849	28.286762
217.166718	136.129303
217.171249	85.406303
219.185684	3283.336182
219.205124	37.426689
220.111679	438.975891
220.195328	29.406713
221.117859	45.347523
222.128525	176.662521
224.107483	54.371902
224.14299	30.332443
225.144913	43.592644
226.158234	108.228691
227.158218	54.073345
245.165909	56.521427
248.142746	91.62619
256.167206	33.632053
274.160583	173.570267
288.176117	68.405624
300.172577	77.567078
306.184662	53.335232
318.183807	27.983683
331.207642	89.599228
331.216949	1663.18335
331.227539	33.817127
332.209839	48.925896
332.229126	34.760101
347.218414	31.097128
349.203888	35.495876
349.213684	77.942177
349.227509	11637.240234
349.246796	29.855221
350.220917	34.783905
350.243225	81.515968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223992
PEPMASS=357.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAMPRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2
INCHI=InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3
INCHIAUX=WRHGGQFJPWBBTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223992
SCANS=12509
42.034714	200.938278
44.050842	61.355442
51.023746	51.794914
56.04953	110.083275
58.026443	32.310707
58.06575	9035.354492
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314.165863	512.029175
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357.205139	302.841766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223993
PEPMASS=506.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016223993
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SCANS=12510
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223994
PEPMASS=343.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PUYFLGQZLHVTHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223994
SCANS=12511
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345.038727	218.192017
345.059387	14.686455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223995
PEPMASS=340.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-526 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12
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INCHIAUX=NXPLYKRKIFPEOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223995
SCANS=12512
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298.131897	41.646133
320.171875	67.164764
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340.170715	58.651894
340.182129	1011.83728
341.177429	46.810287
341.182098	34.903439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223996
PEPMASS=503.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QFTYEBTUFIFTHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223996
SCANS=12513
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223997
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LKJPYSCBVHEWIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223997
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016223998
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
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INCHIAUX=WTFXJFJYEJZMFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223998
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122.334297	52.0
130.037979	86.0
132.044296	354.0
132.053436	129.0
137.07077	302.0
137.133224	40.0
147.093567	258.0
148.800217	131.0
149.07048	87.0
150.130875	33.0
177.100388	81.0
279.112183	81.0
296.141052	1645.592285
297.134399	126.0
1237.21875	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016223999
PEPMASS=358.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRELAGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O
INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3
INCHIAUX=IWYJYHUNXVAVAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016223999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016223999
SCANS=12516
41.040371	112.170357
42.03479	66.122284
53.041019	92.918861
54.034077	104.185593
55.018372	239.64595
55.054844	621.216431
56.049793	1136.196777
56.054356	106.659256
65.039093	125.198029
67.042244	94.330093
67.054329	869.858582
68.012871	227.217911
68.049828	336.042938
69.057793	741.521729
70.07589	50.684479
75.055618	65.482765
79.040627	104.791321
79.05558	166.691544
80.049362	413.230621
81.045639	190.509476
81.069992	61.362263
82.028702	279.641663
82.065826	1940.231445
82.072365	182.454895
84.071083	79.883209
84.081169	6623.327148
93.044525	55.141609
94.052826	102.558395
95.060333	162.37619
96.069229	185.217194
97.040321	162.598434
98.048264	172.144836
99.092346	58.110008
105.057373	164.044388
106.065483	191.699142
107.029572	2139.912109
108.024895	234.292526
108.0448	59.8326
108.080338	250.925766
110.060692	155.030884
111.019775	102.685158
111.055733	133.569824
121.039597	609.529297
121.07589	298.659454
122.059448	78.381386
123.056625	98.206535
123.07933	59.173733
124.09758	96.453873
125.034645	158.975433
125.071533	129.200165
126.043251	961.897034
127.08567	85.901993
133.05159	172.913651
133.075562	66.007767
134.040237	20609.056641
135.018219	59.179924
135.057816	211.710785
137.069641	107.550316
139.049377	143.141037
140.058807	578.932434
141.052963	267.24411
149.071365	538.238708
149.094604	71.726158
151.051331	60.638988
151.065582	264.202759
151.08667	1395.221069
152.049728	774.420288
152.081055	179.415848
154.061493	542.473877
156.075623	346.03595
162.07486	82.607704
163.065887	708.513916
164.059235	279.2258
165.081375	135.893082
165.099396	153.790131
166.057144	199.09523
167.069016	199.911621
167.104324	135.113739
168.076797	573.116516
168.090652	81.054527
169.09668	206.245117
174.035034	88.100174
175.065948	242.009796
176.051834	78.518555
177.043335	126.935432
177.066544	505.58078
178.06131	286.865326
178.100098	80.532738
179.08287	115.689583
181.086548	454.743164
187.066605	191.959747
189.084259	120.712738
190.075058	295.143585
190.106339	95.36071
192.076706	632.119202
194.092957	1434.756836
195.08638	121.900101
199.067825	90.335258
201.046616	257.371094
206.092285	1304.223755
207.100052	4172.681152
213.084	64.037704
214.074829	77.094185
215.058792	96.444221
215.10228	55.797947
217.112366	243.620956
218.069458	122.969521
223.11647	121.941513
228.056259	68.895142
229.075058	46.044189
230.071869	195.627335
233.073242	262.39093
241.112289	243.759644
242.072464	384.126404
243.092621	84.561172
244.051544	67.770622
256.085144	109.920158
256.095245	114.823669
256.127686	97.568649
256.132965	99.222099
260.083496	88.179169
267.093048	122.536125
275.094727	302.31369
284.11911	3099.014893
286.097382	117.106407
287.086426	223.135605
287.094391	1052.026489
299.093903	146.987137
301.148315	526.546753
310.097687	138.168411
313.110535	587.273132
315.159729	139.689575
329.141022	59.742188
341.140869	8422.137695
358.16745	1650.080078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224000
PEPMASS=598.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C28H35N7O8/c1-16(32-27(40)21(29)13-17-6-10-20(36)11-7-17)26(39)31-15-24(37)33-22(14-18-4-8-19(9-5-18)35(42)43)28(41)34-12-2-3-23(34)25(30)38/h4-11,16,21-23,36H,2-3,12-15,29H2,1H3,(H2,30,38)(H,31,39)(H,32,40)(H,33,37)
INCHIAUX=GITZDAJUYIVNNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224000
SCANS=12517
44.049767	349.404083
70.065582	8665.291016
70.071136	35.961681
91.054993	741.276367
91.061409	50.740147
101.070282	256.371124
115.086845	11322.399414
115.095192	141.646667
119.04895	863.009949
129.066376	779.536987
136.052078	44.658253
136.075989	16497.001953
136.085495	96.481346
136.090546	11.379964
136.611389	18.262016
137.073715	205.270447
143.044586	26.77528
147.043396	102.627831
148.074997	20.792032
162.093292	178.399597
164.071487	60.349373
165.065948	372.078522
191.079651	65.41922
207.113541	4026.337891
207.130081	101.278885
221.091843	105.084259
233.129547	235.607803
235.107681	3985.662354
247.10675	171.970093
261.123749	189.268723
290.111023	92.523521
292.129303	3039.75
293.122131	147.246201
293.128082	159.794205
307.141754	183.535065
321.122162	577.939392
354.140991	106.886963
364.157318	61.802845
382.140778	125.466797
389.198151	64.098419
445.179474	17.73761
456.188904	622.068054
467.154327	48.458397
484.182251	479.892059
485.195618	41.691051
553.241028	63.480377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224001
PEPMASS=374.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clebopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224001
SCANS=12518
63.023537	99.251579
65.038666	359.33783
78.033844	91.818062
90.034164	3283.996582
91.054588	11634.661133
91.064781	168.52597
92.049873	412.957184
93.057632	2198.871094
93.067314	102.68969
98.999886	227.624664
101.017487	75.901138
102.009895	67.122017
113.003403	760.661926
114.993782	110.850815
115.000519	96.065178
120.043587	600.068115
125.874542	47.268219
126.009995	3965.82251
126.025345	82.20108
128.00621	504.441193
128.026749	1461.700806
130.024109	172.060623
138.993958	97.077766
140.998108	6811.982422
141.005981	100.30558
141.40538	13.624565
142.994888	605.834473
144.021729	163.297714
154.005417	1329.023315
154.014084	84.96534
156.001938	279.617462
156.021591	418.531342
168.992493	2603.231689
170.989532	645.829285
174.127335	2437.044678
183.992493	87.724998
184.006775	70.989098
184.016083	87214.8125
184.032486	996.984802
184.418152	139.418167
184.793915	35.973156
184.891678	23.432266
185.140854	57.809219
185.210648	15.031941
185.257507	27.148209
185.559998	12.238123
186.013321	10265.617188
186.023697	53.010216
191.15303	321.154633
374.162231	1157.975464
376.155151	158.412247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224002
PEPMASS=439.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2094083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O
INCHI=InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)
INCHIAUX=WOAZCBPWCCREDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224002
SCANS=12519
44.013683	328.616974
72.045303	457.679565
74.061256	84.678574
82.039268	120.121666
85.029144	1679.943481
86.060928	59.093491
91.05365	94.633255
103.058182	87.387115
107.049759	71.582733
109.050407	143.112671
115.054474	874.676208
116.070351	128.067703
119.03569	350.987946
128.050461	64.575493
130.065552	362.156006
142.065536	150.717407
144.07486	49.939495
161.055115	91.011543
233.085266	183.600037
248.093445	1853.280029
250.1082	5913.072754
250.146652	57.507908
266.10376	401.061096
276.11795	131.041275
290.105316	180.936813
292.11908	364.303436
304.113739	56.795738
332.10379	40.742622
332.115753	208.652802
350.123718	671.579163
403.150848	61.61338
421.158813	42.82959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224003
PEPMASS=513.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1
INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3
INCHIAUX=ZMELOYOKMZBMRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224003
SCANS=12520
72.044563	87.002708
109.045662	713.870728
190.005356	265.091736
191.014084	1233.642334
191.028824	27.625166
193.011322	176.875183
220.015656	622.357422
248.011688	107.780975
263.058441	96.137375
291.042023	135.203171
291.052887	10752.459961
292.074951	127.191895
294.046417	86.424202
399.092133	62.936436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224004
PEPMASS=613.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiglutatione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
INCHIAUX=YPZRWBKMTBYPTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224004
SCANS=12521
42.033772	115.651459
68.050644	192.480881
82.066475	97.009789
83.04982	603.728149
87.027237	68.194832
96.081116	612.02887
106.065575	1581.895508
114.037811	264.202484
116.052177	40.376465
124.07576	320.227631
126.037231	128.289459
128.052399	763.290344
132.080765	92.882851
143.064941	39.483524
147.091293	141.307068
158.060272	51.797997
168.066681	113.905014
174.058044	210.272797
175.086258	219.296616
191.085022	236.441589
216.031097	88.983574
261.105652	396.793488
278.13501	486.733887
300.134888	83.684425
324.137482	211.610458
436.122498	49.732967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224005
PEPMASS=371.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rebamipide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224005
SCANS=12522
77.039688	128.862427
111.000114	1709.560913
112.99749	234.565643
115.054359	515.692566
127.052048	204.780014
129.011078	356.943909
138.994843	7529.289062
139.005966	769.761414
140.991745	798.1474
141.005524	54.666443
141.057571	296.018372
142.06546	835.442078
144.081497	92.375671
146.057541	100.930649
152.049622	952.023071
154.063843	939.707581
155.060577	104.543289
156.018585	236.743973
159.067184	474.645386
170.060379	2948.634521
170.067474	115.382309
172.075989	568.839417
180.043549	649.977356
187.084412	126.170082
188.071548	43.524296
198.055069	1042.266968
216.065536	10895.708008
216.081848	111.364037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224006
PEPMASS=427.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1
INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)
INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224006
SCANS=12523
39.02412	82.92585
41.039169	49.385696
42.034523	198.880951
43.018009	65.049294
43.040936	34.477989
53.039253	114.089928
55.01862	412.199127
55.054852	1405.467773
55.923729	27.606344
56.049999	1431.712769
57.070843	95.512909
65.039856	90.825714
67.042595	62.356224
67.054863	324.202576
69.034012	72.227554
70.065926	100.294212
77.038719	319.791595
79.054321	641.478699
80.049728	45.836868
81.033226	31.296989
82.041	37.813652
82.053719	66.075531
82.065575	12903.663086
82.076561	86.1922
84.060448	46.295845
84.081284	6766.89209
84.093063	53.336407
91.054665	9654.546875
91.061623	89.723976
91.067017	174.012527
93.069878	144.68071
95.052032	24.397245
103.054436	209.094162
103.058395	25.915663
104.050049	72.032417
104.061798	230.333847
105.070282	426.971039
106.06424	80.889221
107.049591	3791.77832
107.064476	77.775856
115.054741	306.658752
117.070335	1452.856567
117.077324	48.907387
119.048561	371.049072
119.055992	33.672791
119.068901	43.73502
119.076309	32.542835
119.08567	6032.364258
119.094795	106.943901
121.064255	74.129326
127.054039	269.75415
128.062454	1804.554077
129.070114	3895.743652
129.079254	98.015907
131.048431	194.259338
131.085571	80.440414
132.057053	1887.514648
132.079605	34.357128
133.06604	162.311234
134.072983	2286.311035
134.083588	23.941174
141.074219	34.909924
142.071884	45.301708
142.077789	71.361771
143.085114	216.022522
145.065125	322.182739
146.072128	1161.632324
147.050293	32.794228
147.056137	55.368874
147.064102	56.79266
147.080704	51217.578125
147.088333	39.481041
147.093842	318.525726
147.248611	27.325647
147.75238	26.090889
147.866028	35.491608
148.202774	24.098555
148.352249	23.653854
155.060074	116.12352
157.076996	36.053432
159.079453	74.578606
162.092072	34.401325
165.068817	54.01815
167.085251	1517.729858
174.090408	26.312218
176.107834	220.671356
177.109253	23.891426
177.11293	32.421585
178.07843	56.909019
182.096558	155.536362
183.100937	33.877846
193.100967	260.006775
195.080551	102.658264
207.116821	266.138123
212.106552	26.820541
214.122452	550.029053
215.130737	1020.627014
215.148483	39.667042
219.119476	28.79533
232.131607	114.52021
234.119553	82.585747
234.128036	304.431854
236.142044	102.754204
246.119415	53.738312
246.130753	213.311478
247.129807	103.098473
250.159866	309.991577
264.13974	240.38205
265.144958	51.930183
293.16394	556.361389
293.17572	49.668442
304.167206	66.336151
382.216156	1658.313232
392.203339	37.533081
409.229187	95.934677
410.211517	1735.491333
410.230988	86.482376
425.222198	30.387083
427.125519	26.714361
427.141052	26.876772
427.217926	119.202827
427.238159	21732.585938
427.264618	132.656082
428.263672	40.962666
428.289795	30.752172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224007
PEPMASS=478.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224007
SCANS=12524
39.023891	50.35788
41.039951	311.188324
42.035347	136.885956
43.054344	62.009815
44.979797	118.586769
53.038731	79.35038
55.019375	203.149033
55.054897	816.205444
57.07016	67.809975
58.029308	594.949646
59.049484	96.095192
67.054504	447.142883
67.061035	46.642292
69.070442	2915.003906
69.078384	31.361589
70.995544	57.706169
73.011597	167.90274
75.026039	57.498199
77.039299	117.272629
79.055031	163.028076
81.069992	136.743134
83.086304	123.591621
85.011543	408.131805
85.022545	61.524544
91.054619	1731.48645
93.070511	303.982544
95.049515	73.925453
95.085808	2778.628662
97.10144	220.256058
99.025703	64.876823
103.054604	694.131287
103.064011	74.122963
105.070297	3377.975098
105.082886	25.052465
107.085968	172.653412
108.081108	48.411098
111.026764	31.74243
111.08091	69.130615
114.000565	46.387009
114.968239	422.809509
116.983665	106.830429
117.069092	202.5354
118.065559	641.532959
119.050713	665.200928
120.081146	13724.633789
120.093666	66.529045
120.104095	74.150955
120.934265	23.902916
120.980705	28.45635
121.091293	65.7621
123.080742	859.998901
125.096062	60.147072
127.058022	181.655426
128.049789	50.932995
128.983337	701.288757
129.073059	109.778648
131.049759	129.707855
134.096756	2448.535156
134.106689	39.190689
135.028122	46.277153
138.09082	86.689018
139.057404	94.737312
140.981476	153.939392
141.07196	24.141207
142.963318	381.1586
142.998947	20.717566
144.080002	63.312756
146.060394	260.61142
152.980835	21.327898
154.997772	88.260559
155.053513	150.39325
157.069107	141.92926
162.09169	668.911926
162.098099	77.25071
166.999237	155.541306
167.053391	21.021536
168.978027	503.832214
169.01622	90.07196
170.993988	1139.906006
179.118851	740.376587
179.137039	36.226162
181.014954	440.798523
182.993423	953.297607
184.098465	110.430237
185.042053	397.854431
185.06395	391.401154
186.090454	79.620399
210.991577	107.60791
211.060303	61.573532
212.986511	44.618088
213.058426	37.093021
214.086853	121.671036
216.070923	308.781586
221.039368	83.949074
221.047028	280.653137
231.029984	86.661652
239.055939	1680.885254
242.156738	46.910004
252.140305	165.052048
255.121063	54.818417
256.133026	70.110222
266.060272	52.346737
267.050842	6763.367188
267.063782	68.455833
269.047577	255.732315
269.165894	36.759781
270.141144	70.14032
270.148743	1270.197632
271.158234	193.545364
298.136932	38.921043
298.145599	29.875135
300.075928	72.597427
302.121429	1014.680542
303.115784	74.47361
308.07608	44.168324
329.183746	46.152401
330.116882	108.682755
330.186523	42.510532
368.115051	189.440186
386.124481	553.173096
396.111938	82.21244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224008
PEPMASS=500.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224008
SCANS=12525
120.081268	76.0
255.11261	52.0
325.192261	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224009
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224009
SCANS=12526
68.048409	15.551794
70.065781	100.900703
80.052551	57.671001
84.081146	760.213135
95.064636	32.585518
135.078583	47.672615
135.093826	49.483166
152.998306	10.614318
154.006683	201.984909
166.003204	15.264787
172.085724	16.846874
174.103119	29.433216
187.097412	45.298878
213.109634	44.735069
214.123581	61.35112
231.147552	205.323029
232.156876	102.044731
239.130554	50.140022
240.137497	100.321167
253.145538	22.134109
257.163879	403.659485
266.154419	45.541092
270.171265	1732.135132
271.170898	142.454514
282.173096	24.865807
283.179474	75.229736
284.187347	1831.824951
284.216949	18.928738
285.199493	106.979866
299.19931	212.915115
301.213928	1770.679199
371.139374	22.406662
453.201691	80.472961
453.21405	34.989574
515.160217	58.535118
517.155579	66.445641
532.189758	5526.084961
532.219482	64.30127
534.167297	56.798363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224010
PEPMASS=477.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Temocapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)
INCHIAUX=FIQOFIRCTOWDOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224010
SCANS=12527
42.034893	93.384613
44.050121	61.781284
44.979904	105.866989
55.018711	281.976654
57.988388	155.291183
58.029305	118.316872
58.995617	1961.251587
60.044868	61.123734
61.010796	234.70575
65.03997	59.734226
70.995209	221.216797
74.004807	58.414494
74.028297	73.342667
76.02153	303.432404
76.039207	290.932831
80.056702	55.466873
85.011185	482.666748
86.006454	545.901855
86.024734	260.859039
86.990112	444.229584
88.021233	299.06369
88.039513	457.461304
91.054718	3012.340576
94.029037	95.329002
96.043358	57.132465
97.011108	2090.52002
98.00573	80.278404
99.014198	685.430786
99.027351	433.566528
101.00679	187.616684
102.054321	45.949005
104.019806	70.112061
104.049896	232.100815
105.070953	214.182999
108.046616	43.102501
109.00985	153.872711
110.018379	345.465607
111.026756	6274.088379
112.021332	288.717255
114.966835	75.123573
115.054512	285.78006
116.070625	1033.450317
117.058342	46.850574
117.069885	1305.569336
118.065857	140.655579
121.010483	236.722702
123.025963	569.00885
124.020615	91.289024
125.004547	164.698608
125.029396	1125.679443
127.021408	185.772217
128.049149	41.533752
128.9823	157.857727
129.068832	208.526428
132.012466	114.931175
132.081039	73.633995
134.018539	833.596985
134.035751	63.432396
134.095963	293.819916
135.026611	2019.770508
136.021332	1608.992065
136.02742	120.253349
136.034103	246.34642
138.03714	4690.762695
138.046204	46.08865
139.035919	54.170753
140.015442	88.01738
140.983032	365.691559
141.071732	64.104523
143.047943	102.876785
144.011703	142.610611
146.097229	160.699295
147.026917	425.400665
148.11174	124.559792
149.028671	234.837982
149.042892	46.695107
150.037674	1322.34314
151.020905	804.22522
152.05278	50.731052
152.983795	68.527695
154.998093	174.496338
156.082428	66.028564
158.026398	157.651596
158.098297	49.246597
160.021881	246.885544
160.041168	109.47715
160.043823	44.295643
160.113449	76.032463
161.05722	154.527847
162.037674	1331.036987
162.050491	104.638184
163.021072	69.475677
165.023438	135.969955
166.034927	73.981148
166.998856	3865.933594
167.994034	447.620361
169.013779	373.374817
174.055756	49.24012
175.061401	145.970108
177.02449	200.409592
178.032364	5407.669922
179.037567	117.607262
180.01088	102.21003
181.015503	232.618332
182.027405	1052.046875
184.042786	6134.708496
186.023087	125.905281
186.03772	91.190552
189.091965	142.519073
190.032379	4312.779297
190.040863	169.281952
190.048782	69.929398
190.069016	2005.379883
191.041443	182.221405
192.032364	46.179836
192.065353	129.777893
192.083511	875.170898
192.137863	44.935089
194.027222	90.906441
194.992783	680.138855
195.007935	48.334713
195.989243	44.441628
196.025452	765.472595
196.042587	252.687714
203.056396	53.243324
206.028336	143.240585
208.042786	755.600525
208.133896	153.468903
210.023315	60.725433
213.998474	779.090698
218.026718	160.935379
218.064743	51.541077
220.081436	53.465565
220.132095	69.725807
223.032501	59.831402
224.020142	2003.628662
224.037277	1837.479492
236.037903	1596.145386
236.110321	117.997887
237.047211	95.681175
242.030533	1393.736816
244.025284	105.559944
252.014618	81.226364
264.104889	924.487061
264.112762	45.786335
266.121887	738.831482
270.024841	2926.076416
403.113617	1104.269165
403.131927	58.561897
477.148041	157.382629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224013
PEPMASS=472.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224013
SCANS=12530
81.044792	179.300247
113.070419	152.035553
120.080978	645.589294
132.079315	78.301163
152.063065	1554.50769
165.071121	701.193909
167.085754	1573.495728
185.096085	106.327934
195.08046	25809.939453
195.094559	245.930527
197.02858	13.874759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224014
PEPMASS=494.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224014
SCANS=12531
121.037376	269.567871
142.038712	321.420532
268.105713	154.957626
282.087738	92.10173
423.168396	105.167213
462.177643	1057.777222
494.206177	549.674438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224015
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224015
SCANS=12532
44.013454	126.418472
55.029572	2695.286133
56.050274	91.245102
57.045246	50.498329
58.995583	56.608017
70.040329	7126.771484
71.025154	57.495274
71.037453	51.90802
82.01738	54.793198
82.032562	57.21487
82.040222	10377.635742
82.048927	259.85437
83.036758	165.461716
83.047943	886.639587
83.052902	75.50634
83.27243	26.819956
84.055687	165.566315
85.060654	84.245132
100.051331	37.957413
101.019951	130.403366
107.02887	185.429276
107.049477	60.111881
112.020401	119.423561
115.035889	84.988106
116.049797	2519.461426
126.957268	59.336483
126.976547	104.684128
127.001129	89.255783
127.023491	83.741722
127.035835	78124.757812
127.049362	1131.849854
127.362473	96.456497
127.36908	85.230087
127.61911	34.349491
127.643951	27.101009
133.01088	871.734558
134.038727	291.895569
139.037094	65.298943
140.031128	1046.415283
140.049164	82.705315
141.014587	1048.294434
141.02565	76.369492
141.052139	117.974861
142.046738	137.779312
145.043671	154.847778
151.021332	123.811623
152.032013	313.529205
154.046677	4802.506348
154.061844	58.8013
155.030609	10146.499023
155.040756	129.977753
155.065109	44.562538
156.015381	81.500763
156.082138	47.654339
159.012619	456.152924
160.021652	3389.498779
160.031082	121.906952
161.017044	205.294403
165.051453	432.782959
169.057022	1818.763428
170.039734	107.794495
171.092438	58.262966
172.020325	147.734055
187.033768	355.496277
197.052521	1821.158325
199.03212	104.282616
200.040329	850.23938
202.036392	52.666679
213.048325	8918.996094
214.069244	118.163177
215.046967	153.917374
215.063828	16749.013672
215.082245	97.698288
216.053619	135.006226
216.437515	44.254574
217.060699	241.256531
223.932526	46.74538
224.022415	104.667656
224.03978	152.789764
224.063522	93706.132812
224.081421	1727.4021
224.358902	30.896584
224.497742	137.820755
224.507034	169.972672
225.261032	44.436497
225.330475	30.750639
225.677078	37.02314
225.856308	27.955494
226.062805	60.894817
226.247437	26.429462
227.027481	63.457748
227.055267	39.906685
227.066101	426.369659
228.063934	96.232452
228.071976	204.780411
234.084946	59.487648
235.083466	36.787174
242.051117	106.37339
242.075684	54.320393
260.080963	69.817482
276.039856	77.03756
331.071625	345.550568
332.069427	36.276367
336.052734	370.554871
339.07663	84.740387
340.080933	68.480064
341.090057	126.923546
351.07608	5794.704102
351.09964	70.69883
352.105499	79.99054
369.087128	20473.197266
369.140686	37.049469
370.036682	51.472534
371.103943	67.300591
400.100769	140.359222
403.081604	67.537811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224016
PEPMASS=468.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dibrompropamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1cc(Br)c(OCCCOc2c(Br)cc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
INCHIAUX=GMJFVGRUYJHMCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224016
SCANS=12533
59.629169	11.0
119.060837	185.0
130.06575	123.0
135.054626	79.0
148.100937	129.0
160.075134	95.0
177.098907	254.0
197.954666	1228.0
197.978317	114.0
198.768036	27.0
198.971802	51.0
213.529434	11.0
213.986389	92.0
214.981689	1341.732056
214.996094	72.0
215.581528	22.0
216.978546	451.1091
217.960999	98.0
226.009964	322.0
226.981964	107.0
228.011749	108.0
255.012787	265.0
257.011627	69.0
312.660889	11.0
436.929565	142.0
451.66153	143.0
451.961823	2510.006348
453.472473	60.0
453.958801	2785.544922
454.141632	16.0
454.811279	11.0
468.984253	700.575317
471.760681	24.0
645.931763	11.0
839.101257	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224017
PEPMASS=301.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-5842 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C2=CCN(CCCCn3cncn3)CC2)cc1
INCHI=InChI=1S/C17H21FN4/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22/h3-7,13-14H,1-2,8-12H2
INCHIAUX=SBVRDBPUULCCRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224017
SCANS=12534
41.026695	132.162659
42.03413	3857.759033
55.029137	265.41803
55.054344	4695.194824
56.049728	1375.853271
57.069489	116.429832
67.054504	472.455139
70.039871	578.863037
82.040543	168.837753
82.065948	350.09314
84.063049	113.476608
84.080795	91163.492188
84.091789	1120.58667
84.346886	214.466507
84.570534	46.058155
84.60817	33.046352
84.665886	31.232616
84.691078	33.860516
84.732376	24.0
84.784897	60.360725
124.086823	3384.279297
153.113831	828.247681
232.14859	199.535614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224018
PEPMASS=528.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=119646-52-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCNCc1c(O)c(Br)cc(C(C)(C)C)c1)CCNC(=O)c1c(N)nc(N)c(Cl)n1
INCHI=InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29)
INCHIAUX=BOOGSGUHOOWQBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224018
SCANS=12535
44.050018	603.502808
104.062294	72.191444
134.108765	96.140671
147.081039	188.527313
170.022034	277.806885
171.00705	1318.908447
173.003906	119.837379
214.049118	9636.944336
214.069092	14.606975
216.044846	873.364807
228.058258	59.497192
241.022202	1196.726318
243.018723	576.484802
245.091415	1586.21814
247.090607	125.341156
271.107544	1751.276001
284.06366	966.662659
286.065582	425.094147
288.134003	2250.123535
290.130035	442.719757
315.106873	276.820679
528.150024	620.559753
530.147827	537.202881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224019
PEPMASS=357.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAMPRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2C(c2ccccc2)=Nc2c1nccc2
INCHI=InChI=1S/C23H24N4/c1-26(2)16-9-17-27-21-14-7-6-12-19(21)22(18-10-4-3-5-11-18)25-20-13-8-15-24-23(20)27/h3-8,10-15H,9,16-17H2,1-2H3
INCHIAUX=WRHGGQFJPWBBTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224019
SCANS=12536
22.918308	31.508835
42.034092	201.066147
43.0415	104.098389
51.024208	154.652603
58.055798	73.96315
58.065376	8673.263672
58.073528	204.165436
71.073013	159.694824
77.038338	198.073547
78.033981	473.070007
79.054535	36.434517
84.080856	1476.387573
84.090324	51.600315
86.096512	7071.95752
86.103165	92.695816
86.111259	70.081596
91.053757	779.219971
104.04937	148.446579
115.053482	55.33268
117.058723	74.421936
118.064896	54.180126
119.070862	62.382107
127.054367	475.635071
140.048889	47.870586
145.065338	60.595467
152.050949	35.523438
154.064987	296.214569
154.069504	46.634651
155.058853	82.730133
165.07048	50.687164
168.065964	106.391434
179.059814	304.318665
181.075302	613.7229
181.092606	42.703621
193.086777	60.752937
206.067169	105.337204
206.076126	35.437897
207.078583	138.623093
208.086472	164.474106
209.10762	86.673622
217.08075	40.778152
220.093369	40.084404
232.108459	60.014343
233.11853	142.719894
236.114197	95.234474
236.117935	40.41396
255.092697	406.674347
256.102264	93.87989
257.109833	118.213669
270.101654	118.859024
271.040649	11.424172
271.108856	1066.247559
283.107727	145.429062
284.118469	10951.479492
284.135162	43.346134
284.799683	14.959226
285.137238	47.621864
311.954254	17.954111
312.119751	81.409149
312.149933	45612.457031
312.171448	344.597321
312.664581	13.870834
312.815552	28.234676
312.846985	12.858837
313.034637	16.985386
313.126099	16.091303
313.324036	17.940683
313.393524	10.636961
313.515167	33.574474
313.900726	26.099995
314.048218	25.447104
314.159363	178.153259
314.7677	12.22611
315.059387	29.355288
357.208649	128.098465
358.211548	28.783144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224020
PEPMASS=506.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAS-119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2c(F)ccc(CC3(C(=O)O)CCN(C(=O)c4c(Cl)c(Cl)ccc4)CC3)n2)n[nH]1
INCHI=InChI=1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
INCHIAUX=PLAVWQHGBMTMFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224020
SCANS=12537
53.03904	104.951721
98.071548	47.684181
125.051491	43.8526
132.084106	84.121735
144.081787	129.046112
144.960205	63.580723
145.063568	77.219231
154.064224	79.152046
159.092285	105.135956
162.071152	310.876068
171.090973	65.648361
172.95549	5997.72168
172.970108	135.795319
174.07193	337.374329
174.952454	1647.478516
185.081802	393.138733
185.095627	124.416168
205.08876	64.929237
206.095169	1305.043823
210.10527	130.598419
223.096786	88.980713
230.098785	133.522064
236.100983	53.179836
239.129471	77.145203
242.093719	83.274155
243.104324	284.394897
251.12854	316.509338
259.136414	2753.199463
260.395966	13.800653
269.118622	91.490761
271.135284	5889.458496
288.160522	73.489944
316.157837	75.16478
363.049164	90.910416
431.082245	363.654724
440.092224	21.572634
440.109314	44.016216
441.111359	48.171871
443.079102	42.359577
460.048126	53.971802
460.110107	13776.635742
460.133728	244.052933
461.696899	10.017221
462.107239	4939.290527
488.104706	4171.110352
489.129791	129.794754
490.103882	2049.222168
506.115692	1848.545532
506.150177	34.107624
508.11496	746.347351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224021
PEPMASS=343.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TILOMISOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1c(-c2ccc(Cl)cc2)n2c(nc3ccccc32)s1
INCHI=InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
INCHIAUX=PUYFLGQZLHVTHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224021
SCANS=12538
53.002766	340.551178
77.037743	166.489777
78.033966	62.124435
90.034309	147.936554
92.049828	53.984718
102.046326	617.144348
105.045776	362.004333
114.046967	155.015427
116.058044	103.952087
118.053925	111.798279
119.06076	42.103699
122.005669	4881.493164
122.019867	70.655487
129.046173	171.031296
131.048996	270.737366
131.059967	70.815865
134.016647	89.900719
137.015442	912.868958
137.027725	63.03508
138.994843	410.549347
139.006378	229.490829
143.0616	69.162735
147.025253	59.366951
149.016327	7999.763672
149.025055	26.87365
150.014191	204.204666
151.031784	627.744446
154.971283	78.784508
161.016586	167.944244
161.030365	48.864941
165.010406	1122.251587
167.007767	159.224365
175.031723	94.966446
176.037933	43.59885
178.970963	55.245979
180.988113	294.156769
193.005402	1315.767334
194.004959	42.997746
195.002182	103.401207
204.078506	129.575012
253.052017	125.522797
261.0466	65.083107
262.057526	431.969299
263.062958	513.866699
297.025085	3947.425049
297.04892	19.737898
297.055817	18.919245
298.023163	165.077988
298.04657	82.530235
299.021545	482.527435
308.05954	37.639149
315.034576	145.612076
325.020508	351.417511
343.030243	27469.291016
343.052399	201.920029
344.277802	21.505402
344.331635	27.727318
344.778564	13.703956
345.092926	28.745329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224022
PEPMASS=340.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-526 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12
INCHI=InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3
INCHIAUX=NXPLYKRKIFPEOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224022
SCANS=12539
37.008007	63.789688
38.015629	40.791504
39.023102	174.161896
41.038818	219.642227
57.014492	104.493408
59.02861	110.568062
63.022377	70.674911
65.038452	59.231606
67.055344	60.813854
69.070015	417.389618
77.03878	121.298515
78.033272	196.041351
79.041039	81.14222
79.054375	110.97052
80.04966	95.683563
83.029259	2529.592773
83.040115	40.964031
89.039459	153.963928
91.054977	81.517311
92.0494	535.254028
94.065079	190.738342
103.029205	52.763924
104.048317	111.018463
105.04303	146.048706
106.028931	141.958572
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244.159622	50.694771
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252.104675	41.857891
252.113342	2505.509277
253.11174	344.386963
253.123978	46.546345
272.1203	3023.30957
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284.11084	104.488258
284.11972	505.147675
284.126373	37.432217
320.175018	737.636353
340.181427	1177.018677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224023
PEPMASS=503.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpu-23 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C1c3cc(OC)c(OC)cc3CCN1C(=O)CN1CCCCC1)cc2
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INCHIAUX=QFTYEBTUFIFTHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224023
SCANS=12540
34.164219	10.409416
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99.396614	10.347597
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100.098541	18.550817
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232.096008	560.020264
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233.104385	1053.318604
233.115265	20.687321
318.196503	26.634426
361.175934	24.611923
376.172302	18.285364
503.285553	17.310095
503.290314	1815.664429
504.276886	57.272793
504.297485	39.084103
505.282623	11.334105
505.303223	21.4181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224024
PEPMASS=431.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bicalutamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cc(C(F)(F)F)c(C#N)cc1
INCHI=InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
INCHIAUX=LKJPYSCBVHEWIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224024
SCANS=12541
43.017994	163.353409
75.024048	20.628897
95.029358	1116.162354
113.040298	130.756775
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158.986221	30.927086
158.991425	470.167755
161.008942	58.534222
167.041641	130.533493
187.048813	343.75528
217.031769	306.198151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224025
PEPMASS=313.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propamidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
INCHI=InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
INCHIAUX=WTFXJFJYEJZMFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224025
SCANS=12542
77.039139	109.725357
120.044334	4678.588867
130.06575	65.841682
137.070038	1250.247192
147.091629	923.427917
279.11322	403.603485
296.139221	2955.036133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224026
PEPMASS=358.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRELAGLIPTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2c(C#N)ccc(F)c2)c1=O
INCHI=InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3
INCHIAUX=IWYJYHUNXVAVAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224026
SCANS=12543
39.023666	83.264084
43.041542	143.162674
54.034012	82.746086
54.047344	78.250237
55.029121	70.847458
55.042301	80.474968
55.054417	395.880707
56.049679	1210.020264
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66.046356	128.496155
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67.054291	1159.499878
68.012749	504.177399
68.049652	526.548889
69.05732	682.479614
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78.047226	97.001732
79.041214	88.955658
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80.049759	391.392975
81.045143	201.567169
81.069611	81.658066
82.029236	717.197449
82.065201	1830.125
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93.056221	116.599205
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95.073273	107.957092
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182.130066	118.867043
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186.071472	64.689224
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188.087402	86.821686
190.077393	293.191864
192.075546	930.472046
194.092133	2189.254395
201.0466	329.826691
203.06012	64.35186
206.092178	1814.847656
207.10054	5688.358887
207.109665	123.637909
213.083527	135.788864
214.076187	234.388885
215.062607	291.08432
215.096268	93.958168
217.077805	92.997612
217.114166	325.92688
218.071625	118.69693
224.127838	85.470963
230.072723	311.599731
233.070816	76.5924
241.111145	93.722069
242.072479	502.32486
242.106796	189.754822
256.086792	204.742035
256.125305	377.169739
272.083374	82.851295
275.092041	219.747711
283.134766	69.742317
284.119446	4844.461426
284.140747	86.824287
287.078705	67.83535
287.094177	1564.504395
287.10556	94.25206
299.095215	251.841888
301.13916	141.403137
301.148254	568.025818
313.106995	654.9776
315.163605	112.213341
329.144714	80.64576
341.1409	11669.164062
341.152924	154.706604
341.162109	79.111099
342.136261	207.480347
358.167206	1640.006104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224028
PEPMASS=598.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1C(N)=O
INCHI=InChI=1S/C28H35N7O8/c1-16(32-27(40)21(29)13-17-6-10-20(36)11-7-17)26(39)31-15-24(37)33-22(14-18-4-8-19(9-5-18)35(42)43)28(41)34-12-2-3-23(34)25(30)38/h4-11,16,21-23,36H,2-3,12-15,29H2,1H3,(H2,30,38)(H,31,39)(H,32,40)(H,33,37)
INCHIAUX=GITZDAJUYIVNNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224028
SCANS=12545
44.049904	454.337189
70.065201	12191.820312
70.074448	76.5765
91.0541	1181.442627
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102.959694	11.484755
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119.048637	1197.168457
129.066269	942.410889
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136.075592	24514.476562
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139.050537	102.028114
147.04483	535.12793
162.090286	254.319092
165.065155	443.468506
176.069839	94.572792
190.086594	111.20433
207.113663	5943.621094
218.079636	63.795315
233.128769	427.922455
235.107925	5418.575684
235.142593	86.829903
261.123993	150.64209
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307.141602	557.243103
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382.136536	42.519806
435.201691	75.477631
439.159637	300.028351
468.143768	65.49839
484.184692	852.750244
583.236816	31.37068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224029
PEPMASS=374.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clebopride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
INCHI=InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
INCHIAUX=BVPWJMCABCPUQY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224029
SCANS=12546
65.03775	285.127075
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108.044022	284.047516
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120.044945	471.821198
126.010696	4039.504883
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128.026215	1465.383911
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140.99765	6428.526855
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154.005188	1177.52832
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168.992828	1923.574585
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170.989426	465.56427
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174.127747	2733.07373
183.926239	36.272461
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183.994232	185.35907
184.016479	89191.171875
184.032318	881.682373
184.419678	63.653774
185.150909	29.640423
185.357956	11.861595
185.59819	39.915295
185.76416	28.127476
186.012985	9438.018555
186.264816	25.191032
186.770676	13.053833
187.002396	189.334229
188.971741	18.468582
191.152542	336.166595
374.163818	997.421753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224030
PEPMASS=439.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2094083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)C1OC(n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)C(O)C1O
INCHI=InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27-10-24-14-18(22)25-13(26-19(14)27)9-8-12(28)11-6-4-3-5-7-11/h3-7,10,12,15-17,21,28-30H,2H2,1H3,(H,23,31)(H2,22,25,26)
INCHIAUX=WOAZCBPWCCREDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224030
SCANS=12547
43.018539	57.711227
44.01366	114.521896
46.065762	32.069901
57.034042	489.9021
67.029633	51.21452
70.028549	139.282623
71.012207	71.30938
72.044296	646.617371
73.031128	112.786545
77.041389	103.320145
82.040916	173.978134
84.043541	118.917229
85.028595	3574.081787
86.060379	160.724213
91.054146	97.2537
94.042107	82.041527
103.03978	42.126404
103.053474	134.673538
105.034721	69.34922
109.050407	706.299194
115.054474	1309.504883
116.071709	120.181801
119.035805	202.170288
130.063904	694.450378
142.066711	208.075394
144.036987	42.450356
152.056763	42.93721
161.055908	266.800873
167.060913	48.952999
189.088486	166.85289
194.075165	71.774292
221.079163	37.956532
222.06488	56.3363
231.097641	67.779724
233.085983	61.526051
248.092484	4034.598145
250.108612	9892.87793
251.876465	15.845881
262.106232	273.810974
264.122009	32.094204
266.104767	536.726318
276.12381	611.842957
290.095215	27.065331
291.111115	392.889954
292.119019	941.854248
293.126282	116.60714
303.110718	51.181881
317.111725	64.789551
317.147003	46.73848
319.129028	44.45628
320.11496	147.583878
320.133911	35.649532
322.13089	205.108154
332.114136	415.28598
333.111755	79.080582
333.148895	130.968231
348.104431	38.727703
350.123688	1505.592529
350.139587	68.356087
363.157532	49.688644
378.121979	198.347412
421.162201	191.701355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224031
PEPMASS=513.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talmapimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(C(=O)c2c(Cl)cc3c(c2)c(C(=O)C(=O)N(C)C)cn3C)C(C)CN1Cc1ccc(F)cc1
INCHI=InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3
INCHIAUX=ZMELOYOKMZBMRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224031
SCANS=12548
72.044769	484.736481
75.024101	66.753983
109.023933	70.723892
109.04464	1701.359375
141.103012	163.550583
156.043884	31.285442
190.004425	750.790527
191.012955	2433.033691
193.009033	254.671097
220.01622	988.667969
235.064789	49.313492
248.008972	171.482086
263.056793	458.997009
265.051361	48.592949
290.981995	44.326313
291.052826	25552.273438
291.071533	91.579079
292.100708	34.209377
292.684021	22.22661
293.16687	12.145674
300.061798	346.266479
388.140564	84.525208
399.087799	68.170456
440.156647	34.148376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224032
PEPMASS=613.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxiglutatione [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
INCHI=InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)
INCHIAUX=YPZRWBKMTBYPTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224032
SCANS=12549
55.05442	66.624779
58.995346	17.630903
68.049957	67.959084
69.044716	70.156303
70.028938	45.551437
70.064377	48.251186
75.026016	40.553913
79.056793	70.866997
82.06469	132.713455
83.049271	539.493591
84.081688	23.275211
85.04068	23.173191
87.026581	58.799522
91.054718	69.51915
94.066162	69.795303
96.080452	310.025787
97.040199	34.650547
100.042557	32.789242
106.065224	511.364929
108.082558	37.334938
114.038139	198.847443
115.022209	41.789093
116.052528	30.740307
118.065857	48.744083
120.082069	47.510731
124.07547	138.872131
126.038422	53.967804
128.052689	615.025574
130.049637	77.206009
132.078812	93.959579
134.05986	48.827816
142.08522	35.162579
147.091141	104.336685
160.043015	116.360771
164.035294	19.151152
164.052887	33.106644
164.094925	30.245874
174.058746	116.063728
175.087967	59.326992
189.068542	19.941395
191.084503	52.994637
216.0354	52.03952
216.086502	58.197464
233.105408	16.451052
233.116226	186.799042
234.042557	44.260925
242.085068	87.133698
256.097382	38.285099
261.097351	27.070873
261.105103	112.377678
272.095612	27.506567
278.129608	115.139862
287.165375	32.161942
305.096008	66.337395
307.11084	82.061844
324.134369	77.712891
324.140472	37.079491
350.1539	57.380898
370.143402	49.651855
377.079803	36.572472
405.07962	48.064919
503.205048	61.167564
524.149292	33.538239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224033
PEPMASS=349.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=951155-18-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCc1ccccc1NC(=O)C=Cc1ccccc1
INCHI=InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)
INCHIAUX=UXIPFQUBOVWAQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224033
SCANS=12550
41.040237	61.753025
44.049664	570.410339
51.023315	54.072464
55.054699	194.653885
56.049648	53.336796
58.064877	38.453907
59.964333	48.436638
65.038994	193.685959
66.051598	29.767727
67.054367	544.894531
68.049347	44.813461
69.069519	65.077248
70.065262	467.2435
77.038597	2970.342285
79.053368	26.856297
84.081123	297.023438
91.0541	2145.270996
93.068764	88.709145
94.064682	173.88208
94.072029	26.551268
95.04821	169.647217
95.086189	290.768219
96.079277	65.755608
96.088547	43.029118
98.096245	1339.435547
102.047867	175.89386
102.990158	34.729897
103.0205	40.208546
103.037697	53.305309
103.054077	47952.546875
103.066864	397.287903
103.349945	41.762241
103.672859	39.875843
104.047569	72.798897
104.064621	49.696133
105.045616	65.523117
105.070389	89.930038
106.065056	1247.978882
106.07431	30.926626
108.080429	88.365051
110.09684	71.239662
112.110954	54.850803
115.054016	343.037567
117.069633	680.38324
118.065788	109.918861
120.080864	107.275475
124.113091	54.065807
126.127007	209.199326
129.069077	58.529636
130.064987	223.103638
130.069748	70.943604
130.405518	27.828814
130.936035	39.685104
131.017746	34.303898
131.038727	82.939621
131.049088	63856.980469
131.062698	551.804504
131.905991	35.10416
132.045181	337.872528
132.080688	152.470642
143.072861	146.626678
144.08075	125.424461
145.087646	33.165726
146.096115	110.480209
156.080597	128.322449
157.090378	50.936115
171.092926	49.42078
174.090164	34.676163
182.094955	46.204159
184.111359	44.82045
186.127075	235.764481
187.132248	33.4813
188.143585	1213.404785
199.121811	69.872841
203.086746	64.792641
204.080719	32.24316
205.086197	67.249916
206.096039	36.414337
208.111191	36.879646
209.116119	30.241692
214.151062	76.527084
217.17009	324.448792
218.094452	38.476704
219.185516	3217.370361
219.212555	29.762259
220.111084	555.832947
220.183029	33.011902
220.208832	34.419399
222.126526	145.909607
224.106598	105.78241
224.147949	35.889278
225.152512	89.829262
226.161041	85.087852
227.156418	58.279533
232.113617	59.278751
234.127411	57.655743
236.108612	46.590008
245.165649	88.679115
248.144073	99.436737
256.169464	41.833973
274.15921	302.24704
275.156616	38.406021
300.17453	69.528214
318.183044	73.702431
329.20166	29.915995
331.201569	50.404659
331.216766	2042.480103
331.235504	47.488953
348.214203	26.115751
349.140472	32.889801
349.192444	40.091511
349.227478	11907.604492
349.241791	62.71867
349.249786	122.704063
349.275177	29.298954
350.218689	99.274994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224034
PEPMASS=371.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rebamipide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
INCHI=InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)
INCHIAUX=ALLWOAVDORUJLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224034
SCANS=12551
44.013783	144.422714
75.022827	82.267494
111.000191	1857.059937
113.015968	149.133148
114.046829	51.076797
115.054222	578.614441
127.053314	367.996887
129.009491	378.413849
132.044327	119.177322
132.079636	76.644569
138.994461	8252.853516
139.006058	728.267944
140.991714	643.990356
141.056564	219.504257
142.065384	789.372559
143.048325	83.695442
144.078735	221.203583
145.063202	45.985657
152.050461	1037.285034
154.065125	1299.004517
154.073517	16.298275
156.020676	193.355072
159.067886	352.292358
170.059784	3658.133545
170.090836	45.821075
171.068161	152.567535
172.07515	1155.110352
180.043915	477.158997
187.0858	165.912659
198.055374	1173.516479
198.072083	32.214268
216.065598	13874.280273
217.784454	24.725677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224035
PEPMASS=427.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Darifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2cc3c(cc2)OCC3)C1
INCHI=InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)
INCHIAUX=HXGBXQDTNZMWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224035
SCANS=12552
55.017788	164.688446
55.058937	232.64064
56.049843	559.125061
79.054298	309.849487
82.065277	4444.825195
84.081131	3002.21167
91.054352	3989.994141
107.049126	1376.495605
115.053482	89.742538
117.069397	611.197815
119.050705	60.873131
119.085983	1511.098755
128.061996	954.799316
132.055908	591.651794
134.072845	812.552307
146.072678	358.659668
147.080429	14536.939453
148.020676	53.932842
148.731491	26.194029
167.085526	514.878357
214.118134	73.736916
215.128448	261.224091
236.143723	104.291046
382.215118	657.213013
410.210907	407.751129
410.226776	128.48587
427.237457	5405.786621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224036
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224036
SCANS=12553
70.065712	132.365189
84.081253	796.696472
106.064362	65.658501
139.017212	52.054523
154.006271	213.708511
186.100403	65.161743
192.139801	102.684509
201.111252	166.38353
215.127472	74.869461
223.062744	54.679359
228.134323	95.038567
232.149078	62.007229
240.136642	67.436279
244.154572	35.567501
253.14682	69.352089
257.166656	88.887604
270.171997	1489.083252
271.181854	31.598181
284.18634	2225.674805
284.210571	26.596191
285.182831	89.501495
299.198395	275.114441
301.213593	1985.389526
515.162659	162.776077
532.189026	5279.95752
532.233276	60.479584
533.174072	19.312916
534.216675	65.856247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224037
PEPMASS=500.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224037
SCANS=12554
105.071434	119.893562
201.098557	220.624191
255.111206	411.754486
269.12442	47.907421
281.121613	69.754021
325.185791	144.489624
325.190979	176.339233
439.146759	31.692867
482.142853	76.163971
482.159485	167.800262
500.157898	32.644112
500.167206	195.887772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224038
PEPMASS=478.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=batimastat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(=O)NO
INCHI=InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)
INCHIAUX=XFILPEOLDIKJHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224038
SCANS=12555
39.023499	66.347092
41.039356	228.125488
42.034874	20.344406
44.979313	39.837349
53.038437	152.700592
55.018372	196.739075
55.054615	678.304626
58.028763	430.272827
67.054672	411.465973
69.069954	2219.267578
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77.038261	174.445312
79.054573	259.470734
81.034477	83.923988
81.071663	243.610825
83.083885	13.161812
85.010544	228.523071
87.027718	34.459526
91.054451	1853.694458
93.069969	655.792358
95.050285	83.409592
95.085419	2455.740234
96.045143	20.242971
97.012383	105.984856
97.102028	296.80835
99.026825	30.792982
103.05452	587.639343
105.070183	2287.05957
107.086784	221.507645
109.064339	77.73185
113.006226	116.346123
114.966553	346.537872
118.065941	228.28511
119.048294	618.761475
120.080818	13364.201172
120.093361	73.117569
121.045319	27.941805
121.063568	102.116592
123.081314	615.630127
125.095222	78.062935
127.057602	430.429382
128.983002	562.610779
129.074554	85.440956
131.049301	103.903992
132.079834	58.667194
134.09639	1855.131104
139.057388	38.565849
140.110245	75.75338
140.981903	63.503536
141.068558	48.04348
142.961105	173.60379
142.979584	28.524805
144.080521	99.65184
146.059586	179.255661
152.983917	89.761948
154.999496	169.486282
155.051193	184.740494
157.068954	37.624676
162.090927	346.077606
166.995941	68.334747
168.975754	549.455627
168.980316	119.300156
170.993011	970.00061
179.117554	731.338074
181.013428	653.252625
182.993591	728.545044
182.998566	21.70063
183.007004	23.357063
184.094467	126.843674
185.042206	581.524292
185.063492	148.22171
196.074005	94.525398
197.008438	56.539284
198.056534	73.615311
200.07431	276.312622
202.067276	81.611969
211.061172	69.909752
214.089798	43.706703
216.069	529.527344
219.031754	95.185265
221.037155	22.736626
221.046829	420.17511
239.045425	28.274958
239.056091	1760.979858
240.137115	40.803619
246.060226	49.275517
249.040939	52.749973
252.129166	34.155373
252.139511	293.084259
256.127441	39.423805
267.050873	6907.750488
267.067108	70.362251
268.132416	68.51152
268.296967	33.161407
269.033997	11.691817
270.148132	1456.264526
302.112427	152.620285
302.121552	969.758118
340.121185	100.85083
369.098053	77.897491
386.122803	121.530182
386.128448	340.481964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224040
PEPMASS=477.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Temocapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
INCHI=InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)
INCHIAUX=FIQOFIRCTOWDOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224040
SCANS=12557
55.018532	111.887161
58.028343	267.784698
58.995033	1350.240967
59.001942	57.266335
59.012238	54.780346
61.010521	125.215927
70.995033	237.95369
76.022232	231.02301
76.039055	84.091652
77.005081	81.860924
85.010704	146.147827
86.006264	877.732727
86.023064	221.974045
86.990387	550.352905
88.021553	147.451248
88.039368	682.890808
91.054024	2772.803467
94.028107	271.071411
97.010529	1676.48584
98.006279	154.535522
99.013885	1013.44989
99.025383	235.053741
101.005692	130.382431
103.020302	69.422913
104.049942	325.580658
105.036575	130.327881
105.069733	246.490479
106.026878	96.872787
109.011215	91.214813
110.00634	143.999023
110.017731	185.445297
111.026497	6920.334961
112.020996	468.408844
112.036858	71.828651
114.966682	82.58725
115.054123	336.397247
116.048378	48.827236
116.070801	1081.863525
117.070023	1094.480591
118.064507	246.404907
121.010605	187.867554
123.010567	51.835171
123.025978	516.714844
123.669281	36.924362
125.005257	398.106476
125.029022	1376.406006
127.021904	143.525375
128.983536	218.4561
129.069962	86.791954
130.063629	162.549149
131.000763	83.989449
132.012024	55.355339
134.018539	1483.616455
134.09494	471.11853
137.04126	119.782501
137.999237	44.511105
138.013794	95.022316
138.037003	5228.656738
138.047867	66.455025
138.05304	34.93549
140.014572	87.012627
140.982925	455.141968
143.049088	89.245529
144.011307	81.639374
147.026047	404.932678
149.041794	80.009201
149.117096	48.482929
150.036835	948.675171
151.021469	603.986267
156.080795	133.014084
158.026184	239.448257
160.022552	132.676682
162.010742	93.953293
162.037781	1783.222046
163.022354	212.979767
163.029419	73.399193
166.998138	3531.177734
167.00856	120.130798
167.994476	580.277405
169.014328	418.809814
173.039261	149.605301
175.059128	46.836224
176.0737	74.407333
178.032059	5076.425293
180.028961	65.700462
181.012833	273.147583
182.027359	961.707275
183.018082	74.856071
184.04277	6466.333984
184.975113	19.946659
186.03862	161.033279
189.091125	260.450928
190.032028	5068.820312
190.052155	100.155746
190.067932	2353.395752
190.720261	19.273932
190.769531	32.092155
191.162857	25.493668
192.028244	54.325481
192.045654	73.622383
192.062607	164.767685
192.067047	50.104095
192.084854	1105.512451
192.13765	107.685631
194.024857	107.072769
194.992218	898.189453
195.034683	217.225464
196.023956	842.633301
196.044968	73.733353
198.002625	77.322067
206.024109	112.844231
208.042709	845.796082
208.056808	46.350479
208.132706	236.717545
210.057587	729.846924
213.041931	77.543373
214.000076	694.589722
216.01297	36.586426
218.028122	239.072403
220.135864	126.059189
221.063461	55.237469
223.029373	65.577744
224.01944	2617.730957
224.037628	2274.105957
225.011703	72.783836
225.018478	64.408112
225.040192	357.281586
226.013931	122.136192
236.037506	2129.23877
236.110931	461.067688
242.030884	1651.239502
252.01358	165.558029
264.105957	923.309021
266.119781	1387.08252
270.025208	3210.618408
403.114044	1309.379517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224041
PEPMASS=494.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224041
SCANS=12558
77.024231	91.394096
121.036827	461.684479
142.039001	438.488312
239.079575	75.753876
240.086823	148.629852
268.105804	103.425285
282.092285	92.547958
299.120178	73.639847
395.16861	24.78606
395.172943	36.987854
423.168243	132.183762
462.164429	69.44104
462.179382	1181.886597
464.192993	64.384056
494.205658	673.746216
495.19342	30.051582
495.201843	84.944267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224042
PEPMASS=472.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OT-R antagonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C1CC(C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1
INCHI=InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)
INCHIAUX=IBXGJPAYWMFXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224042
SCANS=12559
33.238354	112.0
54.034016	118.0
59.859825	77.0
77.039146	83.0
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81.04348	341.0
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103.05378	84.0
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113.072388	467.0
120.080719	1623.667847
120.090683	47.0
120.099289	115.0
121.027084	11.0
128.064545	219.0
128.375015	98.0
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132.080444	175.0
140.529968	33.0
148.072266	97.0
151.053268	93.0
152.061798	3153.814209
152.074188	100.0
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161.349411	91.0
165.069748	998.0
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167.085632	3959.767578
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192.550949	64.0
195.028122	27.0
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195.080566	47521.964844
195.093674	300.182587
195.107101	14.0
195.789978	72.0
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196.020798	62.0
196.066971	60.0
196.187943	27.0
196.238556	42.0
196.258347	12.0
196.295761	42.0
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196.548676	85.0
196.562103	32.0
196.68544	14.0
196.751526	12.0
197.035812	49.0
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197.320312	12.0
197.408585	25.0
197.435059	29.0
197.706604	42.0
197.735306	12.0
197.903198	16.0
198.079987	24.0
198.309952	14.0
272.118958	70.0
307.153259	69.0
335.143433	106.0
336.144775	78.0
340.173737	77.0
455.216675	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224043
PEPMASS=438.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ravuconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-7-6-17(23)8-19(18)24/h2-8,10,12-14,30H,11H2,1H3
INCHIAUX=OPAHEYNNJWPQPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224043
SCANS=12560
22.949488	135.0
28.033251	153.0
41.965572	147.0
54.033577	399.0
55.029087	4002.0
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127.035515	133138.0
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187.031723	1479.665039
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197.051437	3237.307617
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202.035004	186.0
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213.038574	119.0
213.047562	14889.772461
213.060547	167.0
214.045441	446.868835
214.724533	173.0
214.759171	118.0
215.044128	617.0
215.052673	771.219788
215.063217	29436.779297
216.053497	690.0
217.056091	238.343658
218.016647	109.0
223.831665	136.0
223.953873	120.0
223.982086	121.0
224.031982	219.0
224.038528	232.0
224.045456	223.0
224.063766	150700.484375
224.081146	5620.0
224.341858	111.0
224.497543	276.0
224.50676	320.0
224.831436	116.0
225.625427	112.885963
227.028168	176.0
234.084991	173.0
277.045532	126.0
331.069031	136.0
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336.053314	568.73999
339.078857	205.75
351.07605	8247.270508
351.10437	183.487808
355.069183	159.0
363.481995	123.0
368.966248	115.0
369.060425	152.0
369.086609	34057.0
369.112366	145.0
369.247955	108.242722
402.101837	109.0
420.113892	204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224044
PEPMASS=357.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CS-526 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)n(CC2CC2C)c2c(OCc3ccc(F)cc3)nncc12
INCHI=InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3
INCHIAUX=NXPLYKRKIFPEOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224044
SCANS=12561
58.066528	105.0
86.053185	23.0
91.054146	122.0
92.047478	115.0
192.058731	98.0
284.114441	90.0
284.122375	96.0
286.130005	117.0
301.097443	32.0
312.147919	1331.895264
313.158997	256.0
314.802979	43.0
315.726013	64.0
323.128082	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224045
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lobeline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1
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INCHIAUX=MXYUKLILVYORSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224045
SCANS=12562
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200.143524	6578.925293
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216.13826	9129.456055
216.148056	72.710876
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218.193054	28.431547
320.185333	51.230034
320.20105	1952.495239
320.225616	33.635941
338.211548	2649.475098
339.210297	36.650711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224046
PEPMASS=539.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amentoflavone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YUSWMAULDXZHPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224046
SCANS=12563
65.037735	28.193598
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540.564819	11.180192
541.082031	19.150543
541.09314	32.914383
541.122314	42.862862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224047
PEPMASS=625.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224047
SCANS=12564
39.02343	65.799355
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288.140137	322.256165
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326.186707	306.075012
327.199585	57.473785
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344.200317	1953.416748
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347.174805	311.010986
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379.201324	2177.076904
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397.21582	284.043823
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470.302551	2642.899658
470.323944	116.977211
594.279114	96.398094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224048
PEPMASS=449.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=XTFPDGZNWTZCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224048
SCANS=12565
91.053978	1105.871094
115.05426	3477.896484
117.069748	29134.722656
117.082085	253.393936
117.678337	32.158047
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152.070709	99.505463
166.085098	556.16095
210.090027	280.353912
331.094116	495.709534
371.124969	150.463943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224049
PEPMASS=390.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bambuterol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1
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INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224049
SCANS=12566
317.109192	71.052612
390.199036	704.046143
390.270081	92.227646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224050
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bambuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1
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INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224050
SCANS=12567
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73.041321	1071.072876
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86.0951	24.632986
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277.117493	2916.361084
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295.821411	33.263878
295.916321	15.679357
296.602966	11.67825
312.156281	986.306458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224051
PEPMASS=353.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224051
SCANS=12568
26.475567	41.926273
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172.085602	198.386292
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198.103546	73.461838
216.139435	22.145336
220.112015	98.699814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224052
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224052
SCANS=12569
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148.999283	117.479218
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166.041916	1205.541504
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219.123764	727.132507
235.098572	191.984863
235.10228	191.878708
237.115173	2350.699951
239.112442	498.06131
372.158173	17507.140625
372.177612	105.434853
372.352722	11.12777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224053
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILRQPCQIFIURTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224053
SCANS=12570
43.029282	350.170959
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167.069229	40.775085
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200.050705	55.17979
287.072906	1001.620422
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297.070984	115.362404
314.091919	80.826439
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413.111084	99.112839
413.128021	10883.222656
413.146973	134.919861
413.192749	29.456947
414.154327	32.986889
414.736206	10.92015
415.122101	37.735458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224054
PEPMASS=487.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224054
SCANS=12571
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488.250916	35.846508
489.185699	409.609406
489.190552	599.709717
489.217072	29.454643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224056
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224056
SCANS=12573
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382.258881	128.064743
383.271759	54.345478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224057
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224057
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351.159027	278.667786
351.167511	152.837997
442.215271	57.534462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224058
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7WVZ3C3PMQ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224058
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243.137527	84.986351
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283.143738	2670.55542
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300.170135	488.058411
301.175934	249.353653
347.106354	4616.132812
349.101624	106.049591
364.133698	764.408569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224059
PEPMASS=404.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metergoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21
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INCHIAUX=WZHJKEUHNJHDLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224059
SCANS=12576
39.02343	81.635147
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258.128815	499.836853
259.139221	55.455719
265.13678	66.724983
268.120911	263.638031
268.180939	1084.040771
269.18808	1376.076538
269.197876	80.825508
270.135864	225.421631
271.137756	172.951752
272.141876	120.757584
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281.127716	568.978455
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282.126556	128.525833
282.136353	968.117004
282.146545	85.598495
283.143982	173.259628
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300.174713	1144.192017
303.178375	65.720451
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313.15799	56.213356
313.178162	8126.18457
313.18689	213.701279
329.201813	464.453644
341.200562	50.7938
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343.226868	53.535915
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358.229889	61.249027
360.244019	1521.365112
373.19046	272.481445
404.216644	153.189819
404.233215	12386.045898
404.258362	73.875496
405.251343	50.081375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224061
PEPMASS=319.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTEMAZEPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=RMFYWNFETXNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224061
SCANS=12578
58.029137	127.63459
75.000206	101.191612
75.022545	282.524506
89.038651	1572.800049
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142.041382	284.633636
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150.010193	639.350037
152.026382	472.49408
154.027054	74.079514
164.001755	333.911987
167.037415	120.668091
170.037643	96.857498
170.051727	84.963043
176.048416	74.366249
177.021423	2321.5
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180.020706	907.135376
183.060333	167.644211
211.078415	2391.427002
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223.064667	101.335266
228.100174	36.849705
234.047562	1026.944824
243.067993	352.26001
245.06192	34.648277
246.047729	2327.584473
246.075974	28.62604
248.042236	131.046722
263.075256	270.561096
265.068634	71.352669
273.05896	30420.640625
273.078705	202.370102
275.037323	259.04541
276.031281	17.474987
301.052277	394.790619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224062
PEPMASS=471.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H23FN4O6/c24-20-13-18(6-7-21(20)26-9-11-33-12-10-26)27-15-19(34-23(27)30)14-25-22(29)8-3-16-1-4-17(5-2-16)28(31)32/h1-8,13,19H,9-12,14-15H2,(H,25,29)
INCHIAUX=VVMLDGSRRCALKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224062
SCANS=12579
56.049507	748.243835
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215.120178	467.388702
217.114349	189.932358
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231.078232	160.5327
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235.122803	1694.122559
241.098724	558.424194
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279.115051	65.242157
294.125153	261.317413
295.133545	1085.894165
296.1409	1662.587646
354.122467	217.464264
382.144653	155.838333
409.163788	159.063828
410.174316	721.416931
427.135437	78.64669
427.177216	1350.638916
454.166077	439.51889
471.166992	7237.856445
472.474335	39.860149
473.728088	31.809658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224063
PEPMASS=628.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
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INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224063
SCANS=12580
66.031593	256.285431
83.048615	70.231178
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113.033401	79.704102
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155.042801	66.874046
159.01828	405.966553
168.099396	758.617188
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203.043655	185.340302
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230.050262	58.376022
230.057541	442.885773
277.078827	2476.098877
374.11264	1362.735962
628.200073	628.44696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224064
PEPMASS=644.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224064
SCANS=12581
38.962883	208.083435
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251.06131	43.307278
374.098572	56.944084
628.201355	135.689392
628.237915	50.313122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224065
PEPMASS=606.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224065
SCANS=12582
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115.074989	56.172459
122.057137	27.410431
124.01545	5213.61377
124.026703	23.281956
124.040771	228.431549
124.075027	131.94278
124.085091	24.175205
125.059563	12900.217773
125.071236	84.429497
125.985863	58.452389
126.055328	600.981506
138.05455	564.493652
141.029602	119.05732
143.070267	948.624207
145.06485	338.994537
150.090775	55.171734
152.011581	244.452118
152.069794	31.190081
153.066696	1934.467651
155.044922	1755.923828
169.06044	600.551758
170.096451	632.847473
171.08107	468.814423
176.071136	578.030396
180.079025	47.242329
181.060638	5015.095215
195.075089	333.700989
197.057022	89.510376
207.022324	35.376511
208.07254	99.600189
219.077774	301.041077
233.037888	62.380646
237.087051	557.845032
250.062286	7706.049316
255.097427	10378.864258
255.114746	33.352562
256.71875	18.183144
257.108154	85.605064
296.062042	112.675491
296.069824	88.357613
319.049011	28.730881
352.121765	101.489815
352.133301	468.933563
393.125061	61.868813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224066
PEPMASS=431.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224066
SCANS=12583
86.854546	39.0
88.291962	11.0
93.588974	55.0
93.614807	147.0
103.029457	92.0
105.044075	186.0
109.045113	7784.720215
109.051796	67.0
110.066109	48.0
110.407455	55.0
111.255676	12.0
117.04364	200.0
118.847359	104.0
120.095398	36.0
130.040207	153.0
130.05275	87.0
131.021744	106.0
133.039368	100.0
143.061737	126.0
144.05722	110.0
151.110657	98.0
157.090073	142.0
158.071259	386.0
159.091736	273.0
161.468597	52.0
170.07016	99.0
170.080399	210.0
172.051193	176.0
174.071075	84.0
181.06517	86.0
186.061417	14.0
186.067841	60.0
186.104263	323.0
186.764771	11.0
188.091446	126.0
196.097321	98.0
213.088516	97.0
214.052521	126.0
214.098343	443.0
219.335327	69.0
242.087006	110.0
278.058838	1899.342163
279.192444	16.0
280.059143	168.0
306.054932	2629.86377
306.071442	92.0
306.140137	87.0
324.065002	97.0
388.124298	79.0
414.093536	47.0
415.097717	81.0
431.124268	98.0
610.75293	11.0
663.434814	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224067
PEPMASS=453.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224067
SCANS=12584
264.077545	64.423401
300.039886	46.987629
300.046143	98.541199
328.036011	2694.544922
328.072357	25.566751
330.027771	25.761782
453.100464	1827.025757
453.134857	17.707724
454.098511	62.076927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224069
PEPMASS=604.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 487 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1
INCHI=InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3
INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224069
SCANS=12586
65.038139	136.878616
66.034737	41.097275
79.042091	147.327072
80.048798	36.224072
82.064407	139.610596
92.049507	5970.945312
92.057846	187.62352
93.044571	135.698776
93.057465	924.77533
93.064919	117.010834
94.065018	2193.69043
94.072601	42.923882
101.519394	29.366169
106.05217	671.411621
107.060272	1731.723145
108.044594	240.230515
108.0681	214.817825
108.079262	92.072868
113.058708	30.583118
118.06517	299.62738
119.059174	89.987495
120.067596	644.672424
120.075821	38.418301
121.039482	1170.306396
131.059769	44.255634
132.063492	45.226807
133.075531	130.060623
134.047104	490.400818
135.091553	16927.171875
135.103531	235.355286
135.111237	75.760521
135.898178	11.501353
136.075745	97.570686
136.087616	177.575348
136.472153	14.847846
144.068176	28.283133
145.063202	254.574188
145.076675	376.080139
147.055603	123.515427
148.076691	31.274466
158.070419	109.145615
159.056381	106.109413
160.048752	63.603848
160.055695	65.40519
161.071609	265.870575
162.091751	86.908127
164.107224	58.894588
174.0905	63.385838
175.036087	996.026611
176.079468	21.408628
212.079987	47.907883
224.081406	312.643036
227.118652	39.66647
239.065811	53.730381
239.093018	25.056326
240.076553	269.227264
248.082886	48.210537
258.123108	59.642231
265.108185	224.859207
266.091858	12.868856
268.108185	40125.871094
268.126221	227.288818
269.048889	19.787779
269.096069	49.609623
269.295502	13.460241
269.320374	12.534752
269.418884	20.660038
269.548126	19.269966
269.711365	14.947521
269.801666	26.633127
269.936584	12.398798
270.116394	75.765533
270.273956	10.797448
282.122864	433.605103
282.133972	53.861843
282.158478	60.052788
292.107574	147.776947
292.115295	57.036804
293.114929	428.345276
294.114258	54.871956
296.139801	1150.967896
309.085327	492.959564
309.136536	360.898743
310.126312	49.649395
310.133179	82.502014
319.107117	90.898224
333.135529	74.866333
337.123169	142.979248
337.130005	345.654205
347.101868	36.171856
359.150208	304.668091
375.104492	42.933926
402.192719	3745.818359
402.22348	39.08987
411.169891	93.31057
479.132294	68.395424
480.13269	49.206783
484.186584	102.395271
494.1539	307.246124
586.202148	174.863586
586.209534	211.300476
586.231567	41.800762
604.217712	1806.561279
605.235046	11.161721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224070
PEPMASS=451.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224070
SCANS=12587
75.022781	333.662445
80.037231	232.667755
81.04451	149.131256
83.061913	103.008347
91.054413	75.783066
93.032501	446.389557
93.070053	60.351894
96.056847	60.810799
106.038651	91.006981
108.055786	81.978622
109.061951	211.220627
109.069283	58.353111
110.071671	301.847565
110.999619	2949.470215
112.996445	508.069885
113.015358	111.511887
115.05426	1110.600952
117.070305	2171.13501
118.065964	85.410919
128.060349	79.823975
129.009903	278.420929
129.070206	124.071281
130.064972	388.295624
130.083801	10.590714
131.073318	478.017365
132.053116	74.053238
134.070374	227.914871
138.940857	13.673622
138.97171	48.749561
138.994293	50015.71875
139.007263	1257.879028
139.3367	37.99197
139.944214	27.20303
139.984497	58.883579
140.991531	6912.038574
142.302734	13.117634
143.071869	54.518723
145.088348	330.139252
146.095978	1203.972168
147.078247	253.583054
156.02124	346.582977
156.082855	71.426636
157.088745	100.038086
160.087158	199.108582
168.081039	67.647369
184.086227	60.559158
186.101624	159.640915
198.102295	536.783386
208.015839	190.399979
208.086441	359.075653
210.101974	2045.02771
210.118454	44.192169
214.095932	106.537552
220.086609	600.980835
221.094894	649.101624
224.118484	8399.322266
225.298325	15.358774
226.147903	21.093819
226.268921	10.813854
226.421951	19.552004
228.111954	130.645218
236.118408	9984.572266
236.739899	21.470865
237.231522	65.157471
237.371521	41.164936
238.131866	219.900116
242.129425	172.924789
250.119019	17.247005
254.12851	211.085983
262.09317	82.039581
264.114349	541.606079
266.058441	96.215385
282.124023	437.072968
296.14035	1249.106079
311.157104	118.702271
324.091675	43.268108
325.09903	60.877831
363.114349	78.241768
373.119873	45.73328
375.133392	108.361595
391.131866	920.301697
392.144714	50.861088
393.130981	175.46524
451.153961	1754.203979
453.144775	117.688171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224071
PEPMASS=473.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224071
SCANS=12588
43.018311	51.040642
107.085289	25.951105
121.102669	18.524143
473.136505	73.755089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224072
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224072
SCANS=12589
43.01902	227.179306
56.049725	1559.040405
61.010334	1042.453857
61.018448	38.629204
91.054367	766.659973
104.05294	1569.678345
105.069748	504.727142
106.049164	146.367599
115.021042	82.04805
116.06311	164.115341
119.051003	84.14151
119.088181	96.260109
129.068787	112.404343
130.085846	92.73838
131.08577	5057.439941
143.085938	72.656166
147.079834	86.254837
159.080475	7504.261719
159.096436	87.017815
159.197479	13.720125
161.06369	521.180115
175.059982	128.546997
178.088959	853.410767
193.06813	2335.7146
193.077347	160.845291
203.09201	81.285072
214.121948	56.148846
248.111084	301.400574
260.124207	96.136383
288.167175	42.092941
296.115204	116.908173
322.147736	151.946976
322.154816	65.651833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224074
PEPMASS=297.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUNIXIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1
INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224074
SCANS=12591
73.046669	789.248596
207.03212	266.933044
248.990402	273.788696
265.018127	694.973572
281.050812	739.191101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224075
PEPMASS=533.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL346538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1
INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)
INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224075
SCANS=12592
39.022602	147.655045
41.038597	561.767273
57.069969	6058.134277
57.081139	120.177879
72.080986	288.37204
79.050461	39.661236
90.091209	32486.414062
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115.052177	192.014191
117.069687	1213.03186
127.054253	644.034668
139.077393	131.587784
140.070129	2005.567749
141.081894	102.780357
142.06221	108.269913
143.049286	514.706177
145.064926	8057.289551
145.085632	92.177879
146.307297	47.587788
152.047928	80.943542
152.069229	119.112923
154.062088	969.649109
156.04422	210.560715
158.059235	91.546021
158.070572	77.546021
159.080444	300.416107
166.062531	744.944458
169.086258	502.392914
172.075592	1139.915894
173.059555	5498.938965
176.069778	263.464081
178.048599	846.00708
178.097321	235.748672
181.085571	1711.79541
184.040268	75.284599
186.057129	132.299286
188.070724	583.429993
188.083038	4421.807617
188.097015	91.952034
189.055008	384.108337
190.086227	1934.964844
194.116318	159.169388
195.066177	2817.590332
198.056152	79.290794
201.040207	247.826019
204.077545	1436.794312
205.087234	189.890976
216.065506	11291.148438
219.101624	6427.270508
231.08049	72.361946
232.131836	423.817535
234.076172	1446.679077
237.109802	351.386017
255.133774	777.043396
258.113068	3379.616699
276.124176	248.882477
287.139099	167.288498
289.152527	346.185669
329.124451	332.71701
341.086273	172.23204
355.10611	464.725494
356.112274	2246.421143
357.154053	138.240524
358.163849	446.057953
366.134277	240.568283
369.119049	265.152405
384.143707	6135.245117
399.204315	82.029381
533.367065	211.820679
535.360779	80.90728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224077
PEPMASS=463.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL914256 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1
INCHI=InChI=1S/C26H40N4O2/c1-20(2)19-32-25-9-7-8-23-22(25)18-24(28-23)26(31)27-21-10-14-30(15-11-21)17-16-29-12-5-3-4-6-13-29/h7-9,18,20-21,28H,3-6,10-17,19H2,1-2H3,(H,27,31)
INCHIAUX=HIUMAMXYHQPACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224077
SCANS=12594
95.047897	86.158524
98.03299	65.559975
112.049156	59.274334
123.080681	121.165733
127.035728	153.934586
155.069	72.528824
193.084839	41.146164
199.09436	77.300934
215.085739	91.76059
347.250336	44.284935
377.192383	95.300095
462.323547	59.532703
463.303162	6145.570801
463.337006	161.802734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224078
PEPMASS=458.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL914256 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1c2cc(C(=O)NC3CCN(CCN4CCCCCC4)CC3)[nH]c2ccc1
INCHI=InChI=1S/C26H40N4O2/c1-20(2)19-32-25-9-7-8-23-22(25)18-24(28-23)26(31)27-21-10-14-30(15-11-21)17-16-29-12-5-3-4-6-13-29/h7-9,18,20-21,28H,3-6,10-17,19H2,1-2H3,(H,27,31)
INCHIAUX=HIUMAMXYHQPACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224078
SCANS=12595
41.038521	117.0
43.053829	88.0
44.631363	21.0
45.034134	99.0
57.066448	173.0
57.603989	45.0
63.705807	11.0
73.064713	88.0
85.100609	218.0
105.070221	164.0
121.066376	91.0
121.853943	26.0
124.084984	119.0
137.791107	11.0
152.678558	11.0
161.023849	52.0
209.122467	67.0
232.159515	11.0
247.201523	81.0
447.537445	11.0
457.37262	90.0
458.256439	48.0
666.885986	11.0
743.105957	11.0
980.919434	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224079
PEPMASS=368.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bambuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1
INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224079
SCANS=12596
39.023548	210.544846
41.039143	218.410522
42.034172	201.379501
44.049774	636.049683
46.065746	168.669327
56.013283	1107.788818
57.070198	3720.163086
57.075943	64.290947
71.916969	48.944031
71.946556	64.294128
71.967049	49.226734
71.992371	115.628471
72.012459	58.729446
72.021355	39.977913
72.029366	110.578911
72.036522	163.522858
72.044937	166400.6875
72.054726	7396.624023
72.0951	14.001637
72.115829	47.711185
72.254105	18.680107
72.285294	135.410934
72.290695	637.991272
72.296028	641.909363
72.481476	16.227154
72.494247	41.424351
72.519768	46.189472
72.529579	24.785749
72.552811	31.635435
72.562111	29.83807
72.574364	23.573257
72.621704	26.509148
72.638794	52.556705
72.652573	18.678762
72.681122	25.336655
72.694374	22.666553
72.703377	28.672544
72.720139	35.467773
72.733414	44.232212
72.79612	12.530743
72.807762	33.049953
72.813919	29.063448
72.854073	22.835672
72.893929	38.714687
72.917488	19.163485
72.924789	32.400749
73.009537	36.144543
73.018845	13.904807
73.041443	366.168671
73.92308	22.157587
89.070786	57.369854
116.050499	241.555161
204.025131	74.911301
205.0979	49.694145
206.081253	129.169189
220.099243	66.42366
232.060562	107.766121
237.124237	173.54718
249.086121	2194.0979
250.155701	96.176422
251.129837	32.136909
251.138412	1371.264038
251.1577	84.666725
277.118958	774.22229
277.126129	61.321987
278.11615	15.100587
278.124023	140.833191
294.096771	66.368988
294.134155	22.149672
294.145142	44778.273438
294.160522	12.731689
294.16684	241.107193
294.651825	25.638243
294.994263	15.49946
295.080048	19.140505
295.168182	64.256264
295.232758	21.314407
295.736603	38.129528
295.91217	15.669726
296.05249	12.789225
296.15271	12.379343
312.151031	91.417458
312.157166	257.749176
313.1586	120.257599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224080
PEPMASS=372.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224080
SCANS=12597
41.038681	108.66716
42.034256	129.062622
44.050705	93.564873
51.023266	279.695862
56.050564	213.519531
66.034302	128.038498
68.049164	56.730343
70.028313	186.80806
70.065193	854.716064
70.075348	45.274799
78.033913	17867.099609
78.107513	30.424809
79.041924	724.011719
82.066254	155.484924
92.038322	460.010559
92.049675	465.042175
93.0448	2510.942383
95.059944	276.883881
96.044525	2352.029541
105.04525	1700.171143
106.041481	46.608253
106.06459	172.55986
107.060143	1152.269043
116.047638	425.389313
118.065224	662.940308
119.060402	1296.774902
119.072922	352.006622
120.032066	713.229431
120.055481	912.437622
120.068237	221.628143
121.075737	1808.022461
131.061676	569.109253
133.076096	4676.790039
134.07341	124.017365
135.04248	1286.136108
138.009995	167.244049
146.03508	111.646706
148.050293	44361.808594
148.06575	333.100372
148.08667	7821.645996
148.101974	87.499725
148.152023	51.6567
148.231094	25.065126
148.876755	18.444069
148.910568	38.519436
148.979446	15.028689
149.011475	22.223974
149.042374	236.863174
149.184326	13.044371
149.211487	29.617987
149.319763	24.751556
154.042023	863.427002
156.039902	89.868561
166.041595	468.383606
176.081879	54873.488281
176.097717	289.508392
176.196838	18.166994
176.814102	23.2633
177.265121	20.09898
194.060287	156.637512
197.085617	94.422028
209.084564	937.746277
209.092056	81.154839
219.124252	196.009369
235.097107	46.156876
237.116028	896.303528
239.112625	93.470711
372.157806	6384.043945
372.176147	174.525162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224081
PEPMASS=413.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Patamostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1
INCHI=InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23)
INCHIAUX=ILRQPCQIFIURTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224081
SCANS=12598
43.030151	189.952118
44.049408	170.765259
55.018764	161.934311
55.054924	116.431244
65.038307	294.23407
70.065971	98.485184
76.030243	129.337769
90.034142	374.339111
91.054634	401.371857
92.049706	2059.334473
92.056465	53.202118
98.060234	315.769409
110.621094	36.09988
112.040886	72.995697
117.044815	728.506165
118.052406	2191.979004
119.060493	145.387344
119.969276	46.011757
119.978645	50.41914
120.044312	22344.832031
120.070381	78.43895
120.108559	11.957561
121.174911	23.271406
121.425575	10.925771
122.094437	15.221332
125.00592	87.99572
126.054825	1418.782471
134.019043	75.430481
135.026474	120.024895
135.054581	81.954689
135.079025	15357.603516
135.087021	118.27803
135.094391	110.004478
136.07547	158.019897
145.039536	11355.248047
145.050919	476.999329
158.027649	353.265411
162.066055	16149.001953
162.081863	24.177795
162.092758	32.881027
162.991837	23.066702
163.457458	21.993593
163.625443	19.190634
169.087585	66.642479
287.070831	870.235229
288.084686	80.297989
288.184998	10.082909
297.070862	86.149513
314.095093	85.417282
396.104462	71.434341
413.127686	10024.463867
413.43042	28.55057
414.112701	58.291939
415.123901	279.661102
415.640839	16.615749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224082
PEPMASS=338.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lobeline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1
INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
INCHIAUX=MXYUKLILVYORSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224082
SCANS=12599
39.023609	28.943789
41.039234	171.843674
42.034718	573.177734
42.042831	23.834671
42.692249	22.508865
43.018936	49.746349
43.05582	24.091566
44.050011	115.366402
50.015499	41.133896
51.024094	155.975204
53.038429	101.845055
54.034035	18.69697
55.054897	195.602264
56.049137	78.793922
57.033806	62.127041
57.058144	41.040741
58.028786	42.830509
58.065639	175.589584
65.038925	149.769699
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67.054688	683.611145
68.049774	1313.794189
68.06118	41.286804
69.034363	72.229927
69.070717	221.497574
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77.003868	40.204403
77.038727	5775.65332
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118.065056	128.068542
127.054985	136.527802
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128.07608	45.245052
131.08522	269.749847
134.095184	48.255939
141.069763	237.702713
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144.090576	33.704464
145.068176	25.505102
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157.062271	18.397476
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159.080795	167.076477
159.116013	30.515985
162.091095	36.794643
169.098877	25.382051
169.105515	22.110727
170.094955	80.263489
172.110931	24.928738
174.128403	36.433926
185.094254	25.323616
187.110168	88.407768
188.106644	450.064697
188.117355	24.179277
198.126541	44.480328
200.143661	4937.572754
200.155014	26.774973
201.152512	47.740967
202.123047	42.584846
214.122894	29.888885
216.138153	5963.448242
216.153717	50.599781
216.165131	56.230766
218.154221	2475.052002
320.202087	1101.66272
320.217133	32.292118
321.197296	17.677359
338.19928	38.731136
338.212036	1669.763428
338.230225	24.504545
339.224213	47.752735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224083
PEPMASS=484.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7WVZ3C3PMQ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1
INCHI=InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30)
INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224083
SCANS=12600
42.034004	77.880249
53.039738	121.589714
77.039101	203.59201
80.049622	641.581909
91.042999	49.553864
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104.04995	576.995667
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121.041084	66.59893
121.076134	74716.125
121.089371	697.470276
121.396049	41.479183
121.610428	15.073368
121.781799	24.216986
121.876953	27.676689
121.896683	40.419003
121.905441	25.461147
122.04332	13.736439
122.051994	16.280003
122.234589	13.986582
122.278511	11.617126
122.302246	12.383605
122.489349	25.06432
123.055527	1777.299316
123.063637	138.300018
123.0718	50.392738
123.092705	64.830505
123.692284	12.152811
134.071228	1024.808472
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136.063339	962.305054
136.087234	834.703857
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149.072678	215.216721
151.086838	714.292053
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176.082275	1901.416504
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192.088379	217.503189
193.092224	178.043457
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211.122665	244.568146
212.12558	44.996891
242.142044	1323.900024
243.149643	139.580933
253.135712	50.506462
255.149094	695.268372
283.144348	1382.824951
283.158661	174.595535
300.171509	383.047485
347.1073	3719.780273
348.130096	58.139816
364.140137	160.723602
365.135437	36.124134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224084
PEPMASS=539.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amentoflavone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YUSWMAULDXZHPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224084
SCANS=12601
68.997314	86.584114
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187.036514	27.696583
335.055389	66.964645
377.06488	69.151825
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387.086731	61.379608
403.04483	158.089676
497.088318	57.325428
539.097961	3012.048828
539.127686	47.560116
541.108948	128.863876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224085
PEPMASS=471.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
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INCHIAUX=VVMLDGSRRCALKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224085
SCANS=12602
56.049969	184.406128
90.046165	207.867905
90.053047	82.921707
118.041008	330.688934
123.041946	14.287841
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176.034042	4281.514648
189.081299	116.945686
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215.118683	203.362274
235.123108	582.513611
241.097092	35.603092
295.135803	278.415588
410.177826	215.105591
427.139526	76.43512
427.178284	321.081848
471.153076	42.012005
471.168488	2110.345459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224086
PEPMASS=604.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 487 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1
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INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224086
SCANS=12603
65.038254	136.202301
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79.041664	107.287827
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92.049438	3181.015381
92.067482	32.018139
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105.252083	14.689907
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108.081841	54.274193
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120.067566	538.640015
121.039185	837.282654
121.05323	31.676582
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133.075851	189.243118
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268.090057	28.013786
268.108185	20414.830078
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268.238586	17.656866
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269.061615	16.554739
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270.103027	37.565765
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282.123199	141.274475
292.112305	23.778255
293.117584	227.305038
293.127472	17.737576
296.140503	358.223236
296.14801	25.063486
309.07785	23.432177
309.085907	196.514145
309.13089	152.007263
309.136597	98.233917
337.123688	77.896187
337.127625	22.21929
337.132507	68.952278
338.133514	31.34164
359.149414	93.421104
360.148193	29.189016
385.170166	40.907635
402.174469	43.996746
402.192749	2811.947021
402.211121	36.840328
403.187408	49.489319
404.192841	85.567459
411.169373	22.910271
479.136383	22.782501
484.18634	35.846188
494.155731	105.894913
586.210327	269.863251
604.217712	762.200867
604.266113	19.861271
605.258728	16.850344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224087
PEPMASS=625.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224087
SCANS=12604
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204.080353	110.752075
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326.188934	160.004654
344.197723	665.202759
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354.174561	28.648191
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365.190857	188.258316
368.206024	32.879917
379.202087	642.820312
397.214935	99.903397
420.265381	294.852783
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453.291382	28.166166
470.292816	136.34285
470.305298	473.430267
623.335999	20.949808
625.38916	23.725958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224088
PEPMASS=353.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
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INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224088
SCANS=12605
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158.069275	84.6548
159.077789	56.93523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224089
PEPMASS=487.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1
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INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224089
SCANS=12606
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224090
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxizine [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224090
SCANS=12607
43.018936	112.525177
276.17569	47.703838
404.220032	735.14386
404.227539	20.690248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224091
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2
INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224091
SCANS=12608
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216.093643	106.626915
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231.116577	106.721359
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276.175018	28022.099609
276.194458	113.279106
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290.175964	61.959995
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320.19458	47.65958
320.202484	233.863754
380.220978	31.148453
382.23764	12148.288086
382.258118	172.838013
383.27597	52.374439
383.343018	29.388826
384.239899	37.237309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224092
PEPMASS=404.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metergoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21
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INCHIAUX=WZHJKEUHNJHDLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224092
SCANS=12609
42.035667	43.905441
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56.048958	90.768166
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102.055321	81.763718
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157.093262	29.155205
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180.08075	32.237091
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182.09584	482.939636
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226.145721	34.300308
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268.11972	121.782013
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281.129486	414.572144
282.12674	123.385849
282.136322	531.58551
283.14502	61.155682
288.163025	43.620392
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296.177185	974.270874
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297.14856	214.77774
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298.158081	83.891991
300.170471	55.253319
300.176422	492.196808
301.169525	37.520702
312.155975	64.82959
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312.188263	48.760937
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318.199402	41.955498
329.202728	252.024216
343.217133	534.985229
360.24292	1080.79895
373.188904	175.913269
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389.203705	34.179276
404.21637	153.323975
404.233521	6604.381836
404.255005	85.448883
404.271545	29.837601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224093
PEPMASS=297.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUNIXIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(F)(F)F)cccc1Nc1c(C(=O)O)cccn1
INCHI=InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)
INCHIAUX=NOOCSNJCXJYGPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224093
SCANS=12610
51.025242	53.384903
78.033913	567.591492
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159.041321	1094.427612
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184.055435	503.881927
186.058121	79.697914
191.062225	152.615875
194.043121	57.533741
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199.058807	31.224072
204.060043	79.203888
209.070343	388.106567
210.057251	99.933304
210.078796	442.476624
211.066925	334.483276
211.076813	69.202858
230.065109	52.446968
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236.056458	401.002319
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251.078842	104.014679
253.094559	129.227631
257.07251	213.904922
259.067963	1717.616577
264.05072	2012.601318
264.067841	67.261787
277.080231	527.04718
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279.058441	69.37336
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279.08783	57.897934
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280.117493	37.645508
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281.368225	11.726624
297.073212	153.788818
297.083923	4808.456543
297.104858	33.18018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224094
PEPMASS=319.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTEMAZEPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=RMFYWNFETXNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224094
SCANS=12611
58.028309	144.537888
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263.075684	132.350784
273.058411	14470.775391
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274.612244	10.568066
275.035858	34.322502
289.053955	133.795258
301.053741	182.337708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224095
PEPMASS=628.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224095
SCANS=12612
43.018318	33.083717
66.031761	254.595932
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113.034874	91.244949
125.059196	254.156403
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147.028809	47.550961
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202.060577	2408.743164
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203.040924	72.121086
230.048096	90.699898
230.055908	101.614967
277.080322	1990.566162
374.113373	1137.112549
516.178162	68.315628
585.195007	36.862934
628.179382	39.166943
628.204773	379.557007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224096
PEPMASS=606.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224096
SCANS=12613
41.039688	80.814079
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110.05954	383.18103
113.034744	2903.76001
124.01593	1308.221069
124.039902	73.01088
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250.062622	2606.383789
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255.097504	3299.138428
352.127594	174.260971
392.12561	71.126808
495.19754	38.717602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224097
PEPMASS=431.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224097
SCANS=12614
55.054516	166.270615
56.05101	48.813629
69.057114	92.116211
82.064407	53.219887
83.030685	62.031075
103.022003	71.70253
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148.050034	31.729076
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157.076675	54.148796
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160.048477	106.942863
168.06868	32.94775
169.073517	132.012421
171.08017	112.281311
172.04892	183.630249
185.059235	42.594448
186.069031	68.066933
186.102676	433.2323
200.045517	81.685371
214.097305	773.835815
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240.0755	64.549416
242.093689	236.898697
278.048431	65.829834
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306.055054	5497.027832
324.06424	103.524307
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386.098511	30.276295
388.109528	188.518433
414.093414	134.956207
431.11554	233.283508
431.122009	58.012589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224098
PEPMASS=453.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224098
SCANS=12615
114.090675	36.894089
264.076569	93.167038
300.041321	43.272926
328.036835	1040.604248
329.030579	42.099331
330.029205	61.024757
453.099182	543.079773
453.104248	77.660393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224099
PEPMASS=451.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224099
SCANS=12616
53.027153	34.429825
65.038246	71.168327
75.024185	94.690666
79.029053	62.636856
80.036903	112.674767
81.044365	52.682339
84.985146	36.928555
91.055542	97.756386
93.033485	204.212616
94.040283	125.679718
108.056274	98.952225
109.062836	235.075897
110.999428	2765.794922
112.006432	59.318016
112.996948	278.249054
113.015251	104.08567
115.054108	1059.901123
117.069794	1709.972412
117.080734	91.858757
121.039909	56.85495
127.055214	62.461124
128.062073	57.487595
129.010742	270.91626
129.068527	55.919975
130.065582	222.082626
131.072281	274.291412
131.087021	40.690979
132.050247	44.386028
132.054581	85.927238
133.065369	41.597221
134.07106	370.886841
138.865555	18.023708
138.886887	28.841866
138.964188	90.106667
138.994629	43375.890625
139.002502	243.647766
139.008041	901.170105
139.660599	19.701456
139.824783	27.792831
139.848846	14.581378
139.900833	13.825999
139.981567	17.473558
140.166565	17.090475
140.21434	18.390886
140.258392	29.524248
140.266953	25.60482
140.991531	5447.292969
141.003098	268.430054
141.06839	69.166328
142.465393	17.809933
144.077789	87.01358
145.089615	68.686432
146.069351	109.73494
146.095398	783.582336
146.105957	41.583027
147.078842	228.618469
147.085953	44.645527
156.021118	251.893433
157.08725	88.291031
158.017639	61.700199
160.087128	145.006546
168.080566	75.270088
180.024597	50.021591
184.087631	85.713737
184.095383	38.203033
185.09259	48.076626
186.101715	67.442635
198.102798	715.627625
207.086792	55.043537
208.016754	124.898201
208.086227	129.814026
209.019196	35.459145
209.094391	539.65802
210.103302	1322.116577
211.098587	88.960152
212.120605	116.070946
214.096939	82.560875
220.086273	320.380157
221.086548	63.898766
221.094482	946.306091
222.094513	38.997623
222.105545	63.676311
224.108749	39.418007
224.118561	5871.729004
224.130661	20.876308
224.136627	21.064735
236.118423	8051.019531
236.150055	17.361689
237.10466	47.757336
237.111633	26.943232
238.133926	70.315048
239.046844	41.850529
242.129883	99.997261
249.109161	59.966419
250.11528	32.294193
251.133926	41.117847
252.137802	127.8535
254.127975	92.992905
264.112518	293.961029
266.057953	267.778351
266.069305	15.261765
281.111694	53.374168
281.121002	79.582176
282.120178	104.886635
282.126221	172.40361
296.135315	160.164001
296.141754	765.644531
311.150909	91.407639
391.132629	470.516815
391.143219	84.700798
393.118042	27.808455
433.129364	30.799498
433.148407	28.4834
434.12326	47.234398
451.1539	2295.139648
451.174469	22.385609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224101
PEPMASS=450.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224101
SCANS=12618
38.963783	423.0
68.57917	11.0
97.064835	135.0
107.085594	88.0
121.064133	92.0
137.020935	107.0
323.167847	92.0
323.718658	11.0
335.183899	54.0
449.288239	80.0
450.248322	108.649605
820.563782	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224102
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224102
SCANS=12619
43.018574	836.197083
43.023861	162.478897
55.018826	94.295288
56.049873	5002.390625
61.011097	2450.353516
74.059433	168.970245
87.026062	559.628906
91.054573	1718.502808
102.055229	431.477509
104.05323	5521.355957
105.069885	1340.069092
106.047951	181.023285
116.062241	831.784668
119.085907	170.415894
129.069794	670.58136
130.085892	424.097321
131.085587	13952.273438
132.093384	315.35495
133.034439	123.307198
142.078156	293.145447
143.061066	98.602486
147.079742	142.120605
159.080399	18426.214844
159.096924	189.270966
159.958405	32.253105
161.062439	1446.279541
175.058258	165.837738
178.08992	2077.201904
193.0681	6112.14209
214.123444	242.156311
219.081772	119.071419
248.111008	725.560303
288.162292	500.553436
294.116943	271.103271
296.115021	143.241196
322.147919	1408.78894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224103
PEPMASS=434.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224103
SCANS=12620
275.070496	109.644997
358.144073	235.623245
393.134155	85.659851
406.114655	237.161316
434.143799	6022.621582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224104
PEPMASS=281.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bovinic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC=CC=CCCCCCCCC(=O)O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)
INCHIAUX=JBYXPOFIGCOSSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224104
SCANS=12621
32.682037	11.0
37.008606	122.0
39.02459	265.0
39.664932	102.0
41.038681	27.0
43.054996	135.0
43.063244	11.0
53.039738	230.0
55.054451	925.0
57.07357	243.0
57.425323	96.0
67.054283	637.0
69.07019	337.0
77.039032	268.0
79.054634	91.0
81.070847	361.0
82.041389	89.0
82.13958	12.0
83.08316	112.0
91.063965	130.0
93.069748	121.0
95.086662	107.0
119.084969	103.0
120.613518	43.0
131.085892	172.0
133.102173	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224105
PEPMASS=515.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL346538 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1
INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)
INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224105
SCANS=12622
39.022629	132.0
62.981998	138.0
124.086197	91.0
151.1138	130.0
191.068237	84.0
419.317657	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224106
PEPMASS=533.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL346538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1
INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)
INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224106
SCANS=12623
41.03933	248.046432
57.070431	4342.236816
77.040581	91.422913
90.091637	15248.225586
107.050613	101.897224
115.054901	164.738861
117.069939	961.749146
127.05452	447.587341
130.063675	175.098587
136.04924	105.873619
138.068771	137.979813
140.070404	964.2229
143.048813	88.063187
145.06488	3523.058594
151.076218	87.644463
152.04686	197.038818
152.069992	79.051392
154.061569	440.830231
156.044342	186.612488
158.060242	142.995804
159.081879	297.969574
166.049606	391.795227
166.064438	93.631889
169.085876	252.351349
172.075256	607.62207
173.059448	2523.506592
181.08638	667.557678
184.042465	74.063187
188.083939	2246.039062
189.078018	289.452667
190.086853	650.732056
190.101196	47.406925
195.065079	1585.837646
201.042694	148.63266
202.050903	296.299957
204.078369	900.748352
216.065857	5029.104004
219.10231	2888.49707
232.132187	343.988983
234.075455	459.63266
255.135315	78.343735
258.113098	1473.518677
304.173187	118.509705
329.126617	138.616669
341.087433	242.134766
341.096466	139.980591
355.106293	59.336128
356.113556	844.914429
357.130646	54.011799
358.165009	319.825287
369.120605	128.019409
372.17923	139.786835
384.145721	2643.424805
533.351257	111.936813
533.369385	82.861824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224107
PEPMASS=449.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3
INCHIAUX=XTFPDGZNWTZCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224107
SCANS=12624
91.05452	669.631104
115.054344	2216.877686
117.045128	54.326527
117.069603	15403.083008
117.081696	84.238029
117.088722	37.992638
152.070602	219.090012
166.087036	302.572449
331.093536	178.755737
371.122955	139.756882
387.198395	221.066116
389.223175	32.871513
417.211334	192.864792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224108
PEPMASS=413.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Patamostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1ccc(C(=O)Oc2ccc(SCCN3C(=O)CCC3=O)cc2)cc1
INCHI=InChI=1S/C20H20N4O4S/c21-20(22)23-14-3-1-13(2-4-14)19(27)28-15-5-7-16(8-6-15)29-12-11-24-17(25)9-10-18(24)26/h1-8H,9-12H2,(H4,21,22,23)
INCHIAUX=ILRQPCQIFIURTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224108
SCANS=12625
43.029655	203.174606
44.049603	311.95871
55.018024	105.433113
56.049786	94.410484
65.037941	155.928802
70.06488	82.949272
90.034073	655.254883
91.054665	333.842621
92.049225	1361.179565
93.057343	654.812256
98.060257	368.013367
104.02475	105.907402
117.044823	847.183289
118.052513	1487.841309
119.062813	62.305553
120.044197	18123.203125
120.054367	135.491379
120.884613	24.91379
121.040459	62.756832
125.005508	57.332138
126.054695	829.77356
134.019302	72.040855
135.056152	151.59343
135.078903	11218.544922
136.076828	155.332993
145.039474	8770.81543
145.047806	66.397858
145.051971	369.010132
158.026993	513.479858
162.066101	11395.441406
162.076782	40.631813
287.069092	516.159546
287.0755	410.048859
314.095062	88.405449
413.127502	7537.626465
413.145721	10.961368
413.171021	63.079964
413.742218	48.480618
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224109
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lobeline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1
INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
INCHIAUX=MXYUKLILVYORSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224109
SCANS=12626
41.038971	99.632065
42.033878	531.522034
43.017891	47.853497
44.049629	158.741013
50.015217	34.702881
51.023327	265.86319
53.038723	49.388397
55.041706	32.982609
55.053978	213.955872
56.049202	80.967117
57.033356	182.576157
58.065872	240.954285
65.03878	119.27327
67.041946	57.509438
67.053741	583.765747
68.049362	2002.249634
69.032349	65.360077
69.069801	202.478073
69.878159	14.711643
70.064987	2793.92627
70.072098	38.166367
77.038559	5585.481934
77.044815	118.713425
78.046707	53.140419
79.054108	3710.354248
79.066292	50.61623
80.050056	471.29306
81.025894	18.128866
81.033417	62.033722
81.057205	1789.705444
81.068687	197.954254
82.065689	428.816589
82.072266	30.634638
83.07341	64.914444
83.895927	27.898731
84.080559	116.681946
91.054054	3336.218994
94.06501	3067.606201
94.078735	41.456676
95.049377	316.920593
95.064667	37.937
95.978729	17.063198
96.019463	14.548407
96.037819	40.050045
96.066597	32.92984
96.071747	42.168018
96.080612	51553.011719
96.092735	420.199402
96.173103	20.191917
96.199959	15.001366
96.36441	15.461963
96.702095	13.726664
96.748512	15.402961
96.784676	12.542551
96.823479	17.510647
96.863426	18.021629
96.904816	32.799614
96.919762	12.090283
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97.164459	21.519306
97.245712	25.038441
97.706589	12.373251
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98.068771	46.563171
98.096146	8769.28418
98.105103	73.086098
98.112228	32.203114
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100.066101	37.877129
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103.054565	80.430138
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105.03344	19047.294922
105.044968	404.848328
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105.564224	13.446836
105.690491	24.010702
106.010323	17.365759
107.038345	36.428566
107.048943	1679.977661
107.057945	38.249443
107.070061	34.58712
108.080772	1011.056946
108.087845	24.052397
109.088455	1332.800049
109.095924	14.353281
114.090927	849.022339
115.054024	549.10791
116.063858	41.316566
117.070404	704.510742
127.055145	105.723694
128.061859	1592.385742
128.079651	26.48992
131.048355	59.459404
131.085632	368.430267
141.069901	255.774567
142.073105	107.237701
143.08519	1435.761719
143.093613	35.998604
144.057892	35.018837
145.06633	33.905899
157.100815	170.036331
159.077164	30.674946
159.081741	162.646454
159.117523	46.704082
162.091339	109.433174
167.082428	33.427937
169.100922	50.001488
171.117798	37.072903
174.126358	47.025017
175.133759	29.380379
188.107513	317.966705
188.115753	15.625076
198.127548	38.933884
200.143417	4600.645996
202.122665	46.6987
216.138336	6286.216797
216.157898	35.086601
216.17807	32.28931
218.153824	3607.581543
219.165436	12.247603
320.193146	17.009285
320.201111	940.888977
320.213257	28.167751
338.212067	1529.157471
338.223114	35.054634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224110
PEPMASS=539.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amentoflavone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1cc(-c2cc(-c3c4oc(-c5ccc(O)cc5)cc(=O)c4c(O)cc3O)c(O)cc2)oc2cc(O)cc(O)c12
INCHI=InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
INCHIAUX=YUSWMAULDXZHPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224110
SCANS=12627
43.017784	60.997082
67.017883	75.484131
119.048981	95.902328
121.028984	279.494476
153.016861	131.898911
335.055786	45.188202
377.068878	202.254303
387.083435	85.275803
403.047424	325.121216
421.053009	16.913136
539.098145	3689.178467
539.121399	138.699753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224111
PEPMASS=625.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C33H44N4O6S/c1-24(2)22-37(44(41,42)29-19-17-27(34)18-20-29)28(23-38)16-10-11-21-35-32(39)31(36-33(40)43-3)30(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-20,24,28,30-31,38H,10-11,16,21-23,34H2,1-3H3,(H,35,39)(H,36,40)
INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224111
SCANS=12628
43.017635	138.795288
53.03912	56.934654
55.054932	112.186821
57.070564	227.993164
65.038109	102.678452
70.064224	50.026054
72.080589	240.781662
74.095879	335.662292
76.039124	446.734436
79.054703	440.747162
80.049026	60.394096
80.945786	23.721607
81.069839	3598.007812
81.079918	40.871033
84.080811	527.849731
86.096077	1017.361877
91.053314	835.381775
92.049187	2828.796143
92.054604	37.320644
93.068932	77.143097
96.079315	122.258286
98.069504	39.139706
98.096275	9085.393555
98.108849	134.786377
99.043884	68.905319
99.080498	762.666687
104.049309	72.033432
105.032639	417.888184
105.070061	381.272156
106.064049	61.420219
108.044228	2875.962402
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112.112991	229.789658
113.070671	56.748352
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114.091415	356.488434
115.054276	363.855286
116.106926	6063.694336
116.115234	52.8671
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118.065079	423.80127
119.050163	55.730076
120.055321	47.195908
124.048462	26.705828
124.075714	148.807922
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126.09137	213.803574
126.127991	145.602905
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137.097305	23.951855
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141.101608	61.971191
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142.158997	57.913441
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146.058517	55.284458
152.143356	36.785732
153.103317	292.536652
154.160019	657.376404
154.178146	21.990679
156.011322	7131.957031
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158.156113	78.142143
165.067123	62.582626
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167.085571	4808.756348
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172.170212	1694.596313
176.070557	192.974487
178.078293	407.128754
179.085373	7340.677734
179.099838	83.122185
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181.103775	230.552231
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189.197784	218.047638
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194.096436	208.69902
195.079742	223.428085
196.112411	1117.084595
197.097351	35.937626
198.101318	41.196716
199.180527	3954.525146
199.190414	47.878998
204.080872	150.135574
207.077759	32.585289
209.167664	32.69376
210.12738	1211.259644
211.111877	3288.542236
213.122086	84.805313
222.091919	3632.41748
229.10144	364.634064
241.101456	24.821247
242.142838	32.55962
251.089401	33.783733
253.102066	60.634224
253.17601	65.209373
254.117432	13706.363281
254.133286	79.145691
254.244995	23.762403
255.176331	27.379023
256.114136	25.457575
256.681366	22.264143
267.111847	184.538666
282.111206	52.66082
288.139099	193.396454
326.186157	69.737015
326.191833	130.519394
344.199829	1473.939087
346.19519	28.73703
347.176514	493.501434
365.186829	274.79834
366.183167	59.999821
376.199524	24.332649
379.202301	1859.307739
397.209625	213.635544
408.223053	62.758263
420.26416	585.248596
438.276184	173.703049
450.272247	47.151047
452.28952	1415.442627
453.290131	36.347153
454.304291	28.495548
468.293854	28.166079
470.301483	1591.418335
470.323914	58.867786
470.344421	28.310419
624.348755	25.681656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224112
PEPMASS=390.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bambuterol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1
INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224112
SCANS=12629
304.102844	117.723839
304.110199	150.61409
317.111969	296.257111
390.200043	1563.365234
390.224579	16.56654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224113
PEPMASS=368.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bambuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Oc1cc(C(O)CNC(C)(C)C)cc(OC(=O)N(C)C)c1
INCHI=InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
INCHIAUX=ANZXOIAKUNOVQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224113
SCANS=12630
39.023434	162.225494
41.038807	358.886383
44.049503	699.689087
46.065784	307.13623
56.013054	1312.104492
57.070023	3304.031006
58.565891	93.276314
71.937477	83.408401
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72.002174	92.228996
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72.0158	178.682861
72.027992	82.026337
72.033386	119.642982
72.044441	176388.71875
72.05471	7917.607422
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72.168839	36.268082
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72.290619	633.452209
72.295601	676.206543
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72.455612	16.240904
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72.518494	20.484268
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72.614555	36.266029
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73.041061	480.80722
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116.04863	164.430344
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237.12384	268.773407
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296.155151	44.694313
296.785065	12.03937
297.250946	32.19664
312.154907	312.530304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224115
PEPMASS=353.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rho-Kinase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(CN2CCCC(Nc3cc4c(cc3)[nH]nc4)C2)cc1
INCHI=InChI=1S/C20H24N4S/c1-25-19-7-4-15(5-8-19)13-24-10-2-3-18(14-24)22-17-6-9-20-16(11-17)12-21-23-20/h4-9,11-12,18,22H,2-3,10,13-14H2,1H3,(H,21,23)
INCHIAUX=DPZSYTMLVCLGRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224115
SCANS=12632
44.978821	174.006409
77.038193	106.123764
78.046448	330.91098
84.081062	689.196655
91.055038	278.041473
93.069443	164.053192
97.009995	238.652893
103.053787	100.557541
104.062599	131.41626
105.070938	145.793365
109.011589	77.813377
121.010338	868.565735
122.018219	10351.40332
122.034103	52.567417
124.013153	181.582626
134.071472	70.542671
135.026978	135.333893
136.996475	57.381004
137.003876	12.652842
137.022995	15.546198
137.029739	71.590202
137.041885	59997.316406
137.056107	581.589417
137.062378	22.28163
137.128281	11.549223
137.381989	27.740641
137.61618	40.071838
137.66983	17.46591
137.702789	21.837339
137.76947	22.981611
137.805084	29.769365
137.872192	17.40465
137.974976	50.750858
138.099335	13.610978
138.107269	11.118307
138.766434	12.088791
139.037506	827.565735
146.072739	117.504997
172.085556	36.112434
173.092865	46.604729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224116
PEPMASS=372.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trazodone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1n(CCCN2CCN(c3cc(Cl)ccc3)CC2)nc2ccccn12
INCHI=InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
INCHIAUX=PHLBKPHSAVXXEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224116
SCANS=12633
41.038445	150.419754
42.035461	68.334587
44.049683	87.228813
51.022915	226.174103
54.034012	134.904343
56.048363	69.373436
66.033974	222.652908
69.044502	161.766937
70.029388	106.93766
70.06501	1151.687744
78.00827	77.532928
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78.033661	18404.451172
78.044167	164.325668
78.506645	27.665915
79.040024	1115.680298
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80.049477	1490.529907
92.036766	103.841393
92.049393	489.395905
92.061272	67.428772
93.034569	56.51857
93.044304	2467.768311
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96.044472	1806.509033
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105.04438	2339.302979
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116.049591	520.934631
118.053467	91.386353
118.064186	701.184937
119.060364	1598.821655
119.072945	424.586395
120.032234	933.559021
120.055473	1042.023804
120.069069	201.0336
121.039413	1201.943848
121.075684	1724.154297
131.060822	251.11969
132.06868	604.604675
133.062057	155.21579
133.075714	4095.999023
135.042389	1488.595703
136.058411	86.564087
138.010498	480.4328
147.972626	97.1119
147.992844	79.109726
148.050522	46245.5625
148.063782	606.272339
148.077759	72.391403
148.086899	8164.495605
148.157074	20.623831
148.406067	15.337391
148.836563	10.420293
148.880447	18.925058
148.954178	47.147087
149.046875	171.651169
149.08493	239.101547
149.098328	48.275799
149.119415	25.656916
149.254105	21.161055
149.882019	26.431923
154.042313	1116.211914
166.042313	607.453674
166.048355	14.634511
176.01622	11.838697
176.040665	70.993164
176.065735	35.744465
176.081833	51383.449219
176.099136	262.018829
176.467209	21.295609
176.879379	43.810894
176.948105	15.044342
177.264877	27.6446
177.289597	16.795208
177.711914	27.100491
177.718933	62.564693
194.06102	82.685829
197.084946	224.847794
209.084015	626.648132
219.124405	217.704376
235.100555	203.963303
237.115494	1279.930908
239.111237	249.079254
370.147339	14.359301
372.159058	7599.084473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224117
PEPMASS=487.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olmutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Oc2c3sccc3nc(Nc3ccc(N4CCN(C)CC4)cc3)n2)ccc1
INCHI=InChI=1S/C26H26N6O2S/c1-3-23(33)27-19-5-4-6-21(17-19)34-25-24-22(11-16-35-24)29-26(30-25)28-18-7-9-20(10-8-18)32-14-12-31(2)13-15-32/h3-11,16-17H,1,12-15H2,2H3,(H,27,33)(H,28,29,30)
INCHIAUX=FDMQDKQUTRLUBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224117
SCANS=12634
42.033939	72.390701
44.049904	40.629871
55.017975	132.790329
56.049858	73.434776
58.064999	432.164673
65.038849	31.211353
70.065109	312.588013
72.08033	175.008224
104.049873	27.214779
105.057846	40.930515
106.064987	76.62368
109.050415	21.474905
110.060051	200.558975
117.056656	181.644684
117.067337	24.065176
122.061241	45.75444
125.014854	15.105818
130.063828	43.81805
131.059433	89.530602
132.080002	69.012123
134.08522	52.616367
144.080963	46.481544
146.061859	28.294977
147.092041	54.021626
164.081024	25.008015
211.030258	28.240503
239.029022	39.185448
266.033661	20.86305
266.038818	85.68457
297.056763	35.630943
324.126495	13.560938
325.109894	41.725605
325.119781	16.83532
361.098663	27.65851
374.106934	144.022659
375.113281	149.898529
376.120819	186.626297
376.126343	51.197495
384.087799	60.834831
386.110809	20.929634
388.123199	73.604073
401.109619	97.371216
401.132019	30.042231
402.09671	122.919937
402.10257	295.193573
402.134094	41.553715
414.142212	17.59495
416.116089	104.228363
418.157471	14.888189
428.115295	222.552979
428.12085	163.898331
429.110748	15.642783
430.134247	611.891907
431.1185	62.257538
432.132111	20.081474
432.172455	488.563873
433.181427	65.598053
442.130066	17.629282
444.142426	30.835939
456.149597	132.438065
469.179901	41.228664
470.154419	14.400187
472.167297	46.673378
485.183105	27.491087
487.19162	3692.926514
488.214905	18.866974
489.183258	84.930046
489.190857	129.99028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224118
PEPMASS=382.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2
INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224118
SCANS=12635
28.510427	19.316471
41.040028	77.735863
42.034176	363.475616
42.037605	46.266239
43.02005	69.914093
43.054878	60.632397
44.049381	297.695465
45.033661	1595.055542
54.033562	166.950928
55.054333	44.286503
56.049461	5049.962891
56.056149	92.808502
58.065205	804.560364
58.073326	36.420372
65.038712	412.847748
67.05442	296.772858
68.049744	202.021942
69.034065	46.897476
70.064995	1473.523071
71.073822	72.438652
72.080528	531.374817
76.07576	92.585838
77.038414	339.842529
79.054672	279.001312
80.049774	228.935928
81.068642	163.365601
82.065086	874.32373
84.080238	158.768372
87.044281	134.57695
88.074799	39.926613
89.060585	87.196236
91.04232	35.766834
91.054039	15897.949219
91.059288	84.946007
91.065689	175.89209
96.080605	1771.610352
97.086891	93.092407
98.059792	80.078842
100.07589	1091.253296
102.042816	32.545006
102.091255	87.556107
103.053741	1150.140381
103.062454	65.743629
105.070236	3234.259277
105.082916	50.811077
108.080444	2806.608154
108.087555	18.461016
108.093498	15.105614
112.075439	59.170464
113.058914	63.675522
113.082359	26.885782
115.054276	1780.154663
115.062439	18.410027
116.061241	195.65654
117.069611	3338.875732
117.078712	62.856335
117.08445	56.441273
117.281029	25.586922
119.084602	78.703552
127.054214	234.141785
128.061462	1346.649902
128.070755	35.97403
129.069687	2596.979736
129.084106	36.749439
131.084991	241.724091
132.081543	26.956266
133.086502	64.45755
141.069794	536.252808
143.071518	62.255627
143.085114	527.414307
143.093552	41.519821
144.082108	50.246651
145.102646	88.674911
152.062286	240.274261
153.062485	46.909752
153.069077	316.08371
154.090622	48.354382
154.12207	35.25848
155.058762	56.43269
155.085373	1986.414551
162.112289	936.599304
165.070038	156.017303
165.07338	24.60508
167.085709	1432.467041
169.100601	97.937927
170.09642	413.967255
170.115448	40.646828
176.128891	399.954956
178.078171	366.206024
179.079239	34.122334
181.100082	112.786682
184.110626	221.435898
188.128006	463.28421
190.07785	162.22644
191.078522	36.84351
191.085556	874.159729
192.093506	252.868851
195.115646	65.561798
198.127396	63.031528
199.131241	74.153122
202.07872	182.867905
203.087234	368.317413
204.105423	22.233828
205.094238	25.669767
205.101288	940.214478
214.143677	329.369659
215.086517	180.19519
218.108521	947.37323
219.109863	40.644337
230.107727	35.947262
231.117203	86.997246
232.117355	40.049942
233.113831	67.329208
233.135132	203.792694
247.132736	91.04557
247.148315	24.547663
248.141922	105.186066
250.161316	15.492503
260.145325	51.134972
274.163116	32.445789
276.084259	46.525105
276.132202	44.806648
276.143738	64.35733
276.174866	27230.984375
276.188538	23.220348
276.194977	183.877823
276.907898	32.935986
277.207977	16.662603
277.241028	31.550419
277.28421	27.506174
277.493835	19.792364
277.518372	16.613026
278.326416	24.204529
292.170929	33.143738
294.187225	82.444641
320.19577	67.69957
320.202148	229.425247
354.207275	63.085464
380.222107	25.390186
382.238037	12208.791016
383.263885	113.761047
383.28186	64.980698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224120
PEPMASS=404.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxizine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H31NO3/c26-16-18-28-20-19-27-17-15-25-13-11-23(12-14-25)24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,26H,11-20H2
INCHIAUX=SCMPXORBOTWFTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224120
SCANS=12637
117.068512	32.373363
276.17691	78.686111
404.219574	2218.056396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224121
PEPMASS=484.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7WVZ3C3PMQ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1
INCHI=InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30)
INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224121
SCANS=12638
27.369242	86.0
38.456455	85.0
68.048447	142.0
80.049568	92.0
91.052994	672.349609
92.066879	72.0
94.726089	12.0
109.073891	210.0
121.075592	7169.665527
121.096062	110.0
121.653221	14.0
122.071609	161.0
122.187363	26.0
122.50528	21.0
123.056351	404.0
123.114464	87.0
136.062073	133.0
152.095398	93.0
162.070374	82.0
165.713684	63.0
177.080902	68.0
178.096024	141.0
192.089386	77.0
209.114029	58.0
242.141464	195.0
255.152374	62.0
283.135681	74.0
283.143585	51.0
300.168732	97.0
347.107819	118.0
349.104401	82.0
389.125702	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224122
PEPMASS=506.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7WVZ3C3PMQ [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1c(C)nc(N)cc1
INCHI=InChI=1S/C24H29N5O4S/c1-3-7-20-11-12-21(28-34(32,33)16-18-8-5-4-6-9-18)24(31)29(20)15-23(30)26-14-19-10-13-22(25)27-17(19)2/h4-6,8-13,28H,3,7,14-16H2,1-2H3,(H2,25,27)(H,26,30)
INCHIAUX=UBCBHGGCRITWCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224122
SCANS=12639
144.065155	110.0
151.61348	11.0
167.10762	122.0
172.050934	104.0
187.087479	81.0
252.697189	11.0
264.120972	100.0
264.128601	119.0
267.981567	11.0
351.16806	295.0
399.165833	67.0
1127.768555	11.0
1179.22998	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224123
PEPMASS=404.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=metergoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CC(CNC(=O)OCc2ccccc2)CC2c3c4c(cn(C)c4ccc3)CC21
INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)
INCHIAUX=WZHJKEUHNJHDLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224123
SCANS=12640
42.03418	202.280441
44.049503	203.338959
58.063908	55.86327
65.038231	1284.380005
65.044128	36.037865
70.065147	701.545044
72.080788	161.311188
79.054901	31.741241
81.057106	45.667278
82.064667	186.307968
84.081062	184.988617
91.027573	73.241829
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91.065262	731.634155
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91.337326	50.673286
91.588669	34.017071
94.063828	174.048447
96.080673	57.879662
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99.091751	237.958298
100.038666	61.411583
102.054115	72.749992
108.079376	61.557564
113.104752	45.862324
122.095909	81.926323
125.070709	207.483093
127.053993	151.013641
139.087173	65.203468
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143.082031	65.798927
144.079681	225.41362
146.095001	63.510609
157.097092	104.192497
158.096283	755.756165
159.104309	63.438652
165.064682	40.579456
168.080902	1386.24939
170.096573	320.397614
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180.091339	53.181408
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238.147232	209.556183
239.155975	697.054199
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248.141052	155.838943
251.154099	1295.865234
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258.129547	188.5625
259.13269	81.199829
259.140259	39.090942
260.140808	63.633636
262.158905	57.301067
265.129517	62.306362
265.13974	51.012146
267.113251	51.145824
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268.113098	55.38858
268.120514	108.424545
268.180573	658.46875
269.128632	71.771988
269.177948	35.767384
269.188507	914.199158
270.137329	61.941193
272.142822	189.309341
273.14444	83.443108
273.15799	63.884823
274.160156	177.697128
281.120789	50.688892
281.129517	513.013977
282.136139	980.400269
286.158813	236.45192
296.174683	1125.6427
297.148346	115.936485
297.166718	47.373245
298.153198	105.020096
299.16452	74.178535
300.174622	876.518066
312.16037	127.094971
312.171509	3477.453125
312.184753	89.328461
313.178436	5683.06543
313.194397	128.627151
317.200409	95.265724
329.200256	469.85434
329.20929	64.713669
331.216705	107.835625
332.222443	62.006588
343.213257	347.599274
343.219025	247.057373
347.17218	68.290825
355.182251	58.05246
358.16983	56.586086
360.243317	1494.891602
361.250793	39.572582
373.192047	207.443253
386.221832	137.555191
404.233307	8630.84082
404.261871	87.098701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224124
PEPMASS=319.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTEMAZEPAM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
INCHIAUX=RMFYWNFETXNTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224124
SCANS=12641
58.028923	100.613388
63.023277	77.346535
75.023224	245.847183
89.038315	1138.7229
95.029655	362.383301
95.045952	78.559662
98.999817	383.128967
100.018402	126.914856
102.033348	185.895447
106.064774	35.846508
107.028336	112.592873
107.072952	275.209167
109.045052	333.524658
111.001427	175.799484
113.039169	45.896523
116.049133	166.403442
117.057266	1032.430298
122.040077	951.957336
122.99913	155.23056
123.023651	75.176071
125.014748	2351.652832
127.007553	75.861343
127.016945	238.971756
130.040756	352.825256
132.06752	63.480541
134.038437	51.679771
139.00441	135.017563
142.040634	126.781242
150.010452	368.438416
152.026611	435.644226
163.99939	140.312592
169.044479	35.019955
177.02153	1311.220581
177.032364	47.204765
177.057098	206.089569
179.019257	86.709053
180.016907	11.130475
180.022125	672.384155
183.06012	313.644196
191.076538	86.983078
211.079422	1687.227173
214.04213	121.268883
216.036209	41.891712
234.049896	403.163269
243.066711	168.828751
246.047699	1648.460327
257.028717	120.12233
260.024933	95.181503
262.059875	124.574364
263.075592	204.639572
273.059235	20584.058594
273.074768	132.672928
273.080383	30.354317
273.173431	15.586786
274.169495	18.032183
274.452087	13.985927
274.701935	10.738552
274.906891	48.265648
275.039673	154.093063
275.067413	21.436586
275.396667	25.571163
289.053802	112.122337
301.05368	504.829956
303.048126	21.743715
319.061523	71.620445
320.068207	79.705833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224125
PEPMASS=471.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC391 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H23FN4O6/c24-20-13-18(6-7-21(20)26-9-11-33-12-10-26)27-15-19(34-23(27)30)14-25-22(29)8-3-16-1-4-17(5-2-16)28(31)32/h1-8,13,19H,9-12,14-15H2,(H,25,29)
INCHIAUX=VVMLDGSRRCALKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224125
SCANS=12642
130.040543	173.609421
148.055817	44.517406
176.034332	970.97406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224126
PEPMASS=606.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224126
SCANS=12643
41.038464	171.840118
43.017811	513.060974
44.050571	78.205765
55.017605	59.557892
57.033318	771.939392
57.071041	61.338387
69.033127	992.300049
69.069786	44.317841
70.028343	168.376648
71.012444	129.911804
71.048706	562.053467
77.038933	34.869343
79.054688	124.983093
83.013023	97.557907
83.049301	185.764008
84.044266	126.65831
85.028229	97.367645
87.044899	56.212521
96.042831	100.802986
97.064522	1205.517822
97.071701	74.534065
98.000687	98.983864
99.043755	672.586975
101.059769	207.760223
107.049545	95.795921
110.0597	618.551819
112.038521	196.974823
113.034462	4687.291992
115.074936	133.830109
124.0158	2477.384766
124.075729	91.884201
125.059486	5780.097656
125.069763	117.235527
126.055046	674.386047
138.055313	234.539688
141.02887	43.846367
143.07103	293.929596
145.063843	229.189209
150.056839	53.455612
151.050491	56.134098
152.010803	528.285217
153.066666	888.243958
153.09668	34.602036
155.044785	1228.017578
169.061417	188.725998
170.096237	416.524628
171.080597	152.427597
176.069977	228.980087
181.060638	2721.141602
202.062317	171.534515
219.077469	166.345169
237.08815	151.010361
250.052841	55.364956
250.062698	3698.61792
250.077515	33.675423
250.084961	17.787937
255.097427	6100.354492
256.116669	55.370571
277.079681	132.553253
296.068268	207.953766
319.048859	60.270924
352.118958	101.83403
352.131561	266.419159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224127
PEPMASS=628.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163563 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C(C)NP(=O)(Oc1cccc2ccccc12)OC(C)C1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
INCHI=InChI=1S/C28H36N3O10P/c1-5-6-16-38-25(34)17(2)30-42(37,41-21-13-9-11-19-10-7-8-12-20(19)21)40-18(3)23-24(33)28(4,36)26(39-23)31-15-14-22(32)29-27(31)35/h7-15,17-18,23-24,26,33,36H,5-6,16H2,1-4H3,(H,30,37)(H,29,32,35)
INCHIAUX=UVONNLWCUOJGOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224127
SCANS=12644
66.031494	233.352661
69.035088	28.958595
97.063843	29.963009
112.03759	32.499718
113.035278	184.117111
125.059807	170.45459
130.002945	64.98481
135.015747	71.039291
145.997498	103.191048
148.036835	89.34301
159.01767	30.155556
168.09935	513.615662
181.058334	74.271339
202.060394	1618.368164
230.053894	252.407471
277.06897	33.294563
277.079071	1642.872314
374.100037	37.301605
374.11438	779.835327
516.172241	60.206467
628.189453	52.621349
628.205017	316.837677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224128
PEPMASS=431.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224128
SCANS=12645
54.032627	27.247953
55.054672	139.175095
68.050766	49.636932
70.063812	112.860718
80.049309	36.507664
83.026566	240.426483
85.010071	70.844612
89.037117	30.405649
103.02906	108.135201
105.046684	201.170181
108.994347	14.335043
109.044586	18832.142578
109.056084	226.497498
109.891129	22.576658
110.177444	23.809044
110.366173	15.768235
115.055016	45.193008
117.04512	172.685852
121.031441	64.666336
130.037491	105.146561
130.052002	84.60096
131.024658	169.853912
131.06044	290.865051
132.055084	140.178497
135.054413	164.169266
142.06366	141.001129
144.055237	167.808655
145.039871	84.843292
145.077408	144.491928
146.083282	499.189606
148.052689	60.896118
155.058258	29.102434
157.07695	144.490479
158.070877	767.549683
159.09137	1120.018555
159.106552	11.685854
160.051605	72.768127
168.067734	114.056717
169.075897	281.709717
171.093872	57.799515
172.049271	538.200684
173.070129	84.977592
184.086914	55.485012
186.067398	125.142998
186.104538	482.362701
187.086212	132.306122
212.083649	66.827003
214.097992	699.293213
242.093246	126.022346
278.059937	3297.137207
279.051605	60.327602
306.054138	7648.733398
308.049225	178.71933
322.133209	105.139519
324.15033	170.394562
389.114716	19.56407
414.091949	191.76503
431.118103	468.50882
431.124084	63.083122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224129
PEPMASS=453.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=410544-95-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
INCHI=InChI=1S/C20H19FN4O4S/c21-14-7-5-13(6-8-14)12-23-20(27)17-18(26)16-15(4-3-9-22-16)19(24-17)25-10-1-2-11-30(25,28)29/h3-9,26H,1-2,10-12H2,(H,23,27)
INCHIAUX=DIDKWCOCQJWMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224129
SCANS=12646
264.074097	75.504799
281.098389	16.872295
300.040222	38.357151
328.024139	61.409725
328.035828	1253.150391
328.043457	25.516144
329.033203	36.870693
453.100433	1046.384644
453.126556	11.735754
454.093353	23.111771
455.111115	20.083273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224131
PEPMASS=604.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG 487 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(-n2c(C(C)N(Cc3cnccc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3c(cccn3)c2=O)cc1
INCHI=InChI=1S/C32H28F3N5O4/c1-3-43-25-14-10-24(11-15-25)40-30(38-29-27(31(40)42)7-5-17-37-29)21(2)39(20-23-6-4-16-36-19-23)28(41)18-22-8-12-26(13-9-22)44-32(33,34)35/h4-17,19,21H,3,18,20H2,1-2H3
INCHIAUX=WQTKNBPCJKRYPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224131
SCANS=12648
65.037773	189.691193
79.041374	262.571289
82.064125	83.604584
92.049057	4289.771973
92.055687	77.908234
93.045135	156.591705
93.053192	76.784279
94.064697	1729.09375
106.052689	440.884857
107.05983	1083.361816
107.068794	77.211609
108.0438	250.242981
108.06971	33.000416
118.066452	246.213531
119.060959	62.667931
120.067955	607.188171
121.039711	840.718079
133.0401	26.234581
133.075836	128.122742
134.047302	629.096985
135.05632	35.759354
135.091522	12189.386719
135.099319	122.641243
135.861008	10.191022
136.074966	196.629669
136.087723	25.069298
136.382034	14.979348
137.092545	39.338112
145.063248	92.226013
145.069855	33.72353
145.075836	207.622025
146.064957	77.994614
147.053909	37.081394
158.071609	63.722004
159.054825	38.326454
160.061157	45.229889
161.071533	144.839951
162.092361	45.647617
175.036697	705.871216
175.044891	15.432876
175.052063	27.281557
175.059906	33.641609
212.107407	17.343609
224.083954	55.611404
225.083588	24.368114
225.092224	46.677975
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239.069885	40.639893
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240.079147	121.307846
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268.002716	10.22671
268.074951	22.066452
268.094299	43.543095
268.107971	25321.337891
268.125366	106.672112
268.656494	21.526062
268.93573	13.334382
269.124176	153.096893
269.134644	10.67379
269.439423	23.004721
269.904907	18.663204
269.960358	10.145115
270.230011	22.089386
270.323792	11.81115
270.331543	15.122355
270.431274	13.364713
282.125671	196.319427
292.111664	82.489799
293.115845	207.572632
294.124146	170.966721
296.139252	807.0224
297.148041	58.172626
309.085022	284.989929
309.095856	41.710979
309.136353	286.585022
309.154785	12.097905
337.117432	86.643593
337.131439	351.693146
347.105896	59.174797
359.150452	189.18483
385.171204	21.427557
402.192657	3416.007324
402.222473	24.932938
403.205841	17.778355
411.168304	23.053877
484.185364	25.913231
494.159393	166.224945
495.172028	21.895964
586.189148	90.196716
586.205627	268.777039
604.193848	20.083559
604.217712	1306.006104
626.19458	13.978684
626.202942	31.14925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224132
PEPMASS=489.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224132
SCANS=12649
38.963211	88.286003
43.018154	34.927441
489.33548	76.6063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224133
PEPMASS=451.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224133
SCANS=12650
75.022575	254.002777
81.044266	198.486145
91.054779	171.693573
93.033508	521.245667
106.040817	127.658165
109.064194	244.017456
110.999268	2337.506592
112.996391	316.737854
115.053772	1134.970215
117.054718	75.928978
117.069664	1366.010742
128.058792	54.944588
129.009323	187.872925
129.068497	95.055275
130.065582	191.18483
131.072449	130.137711
132.077698	46.155865
133.062683	183.141159
134.071213	466.255615
138.921463	61.728249
138.974564	24.248865
138.994217	45799.042969
139.001648	93.883636
139.006729	1005.161133
139.017273	16.453257
139.10849	23.547438
139.22644	38.928177
139.336594	13.973845
139.516968	14.461086
139.616669	18.354277
139.886627	37.756332
140.025452	13.977999
140.991348	4886.383789
141.004318	260.062653
142.064957	47.711636
144.082703	85.192009
145.086319	131.504822
146.096466	915.639771
147.079163	261.359314
156.019363	600.618774
157.087509	141.979874
158.017075	51.127052
158.094086	34.88887
160.086395	184.557404
168.078247	138.901093
178.041733	84.577812
179.025177	59.060242
180.017609	23.02462
180.076477	52.144112
186.103409	243.992294
197.096695	74.074654
198.102921	903.935181
206.039642	85.554733
208.01561	203.127014
208.089401	92.233604
209.095078	338.56665
209.102081	52.7449
210.102386	1460.062622
214.096848	197.430984
220.08812	341.753143
220.095383	47.177128
221.094498	795.559204
224.118515	7469.972656
224.135269	77.097374
225.113678	141.552368
225.145248	27.668043
225.153549	28.471737
226.123047	193.924194
236.118362	8882.237305
236.134735	85.716415
239.045135	58.61071
242.129196	165.890305
254.128845	180.546997
255.134155	59.116844
264.113983	554.478394
282.122009	405.641602
296.140015	772.833496
311.141998	65.099403
311.150604	81.114334
373.125366	53.193245
391.133972	731.746826
393.129517	57.620792
433.137726	79.253304
434.124939	132.557693
451.133453	52.389503
451.153748	2601.835938
452.15979	104.910774
452.173401	135.817139
453.13446	63.940735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224134
PEPMASS=473.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162732 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H23ClN4O3/c1-29(24-26-15-6-16-27-24)18-13-11-17(12-14-18)7-5-10-21(23(31)32-2)28-22(30)19-8-3-4-9-20(19)25/h3-9,11-16,21H,10H2,1-2H3,(H,28,30)
INCHIAUX=YXGFNYIBKSWXFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224134
SCANS=12651
123.118179	46.073906
473.118256	30.633772
473.135162	60.229546
473.15033	29.55999
475.132202	57.511593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224135
PEPMASS=434.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224135
SCANS=12652
254.080139	137.266754
275.079102	60.261604
358.144653	145.205505
392.131439	227.447983
406.105621	134.611862
434.142944	5806.596191
434.160156	293.628876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224136
PEPMASS=412.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch 42495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(CSC(C)=O)Cc1ccccc1C
INCHI=InChI=1S/C20H29NO4S2/c1-5-25-20(24)18(10-11-26-4)21-19(23)17(13-27-15(3)22)12-16-9-7-6-8-14(16)2/h6-9,17-18H,5,10-13H2,1-4H3,(H,21,23)
INCHIAUX=ZVQXPUMRSJGLSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224136
SCANS=12653
43.017639	989.276855
44.97937	94.820267
56.049427	5932.177246
56.060123	113.667114
61.010605	3196.575195
73.013329	96.150291
74.061554	124.373398
85.028656	154.523193
87.026703	540.587585
91.0541	2933.005371
98.060768	115.65509
102.05397	375.183594
104.052567	6132.891113
104.063133	86.930855
105.070381	1870.127319
106.047852	190.852631
110.059921	209.514404
115.053627	236.113831
116.061264	1282.354492
119.08519	161.120285
129.069229	1097.915283
130.085938	296.261261
131.061798	70.949242
131.085052	14857.505859
131.099701	163.737045
133.032349	148.087585
140.079636	51.741863
141.069092	191.698059
144.058136	138.000351
147.079895	284.003235
159.080505	23199.25
160.002457	11.559966
161.063217	1609.485229
175.057922	148.791519
177.076904	73.836868
178.089706	2175.166748
193.068771	6565.366699
193.085464	64.32737
248.110931	1255.132812
260.131805	127.880066
288.158356	609.137756
322.147522	1143.998901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224137
PEPMASS=515.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL346538 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1
INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)
INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224137
SCANS=12654
83.084641	54.02784
97.064842	61.584988
107.087173	65.742752
123.11554	51.523609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224138
PEPMASS=533.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL346538 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(O)C(=O)Nc1c(OCCC)c(OC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)c1
INCHI=InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)
INCHIAUX=TWOSZZZGHRJMJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224138
SCANS=12655
90.091316	8796.744141
145.06572	1930.565063
156.043335	185.616043
172.075241	132.103409
173.060028	1350.346558
195.064819	702.744019
202.047745	112.415237
219.101532	2391.106934
258.111206	1046.841064
384.144592	1504.459839
533.365479	337.58667
534.349121	54.963001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224139
PEPMASS=471.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3
INCHIAUX=XTFPDGZNWTZCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224139
SCANS=12656
109.099625	134.0
111.042343	104.0
117.073616	122.0
159.120667	58.0
249.184174	100.0
285.044312	69.0
313.033051	101.0
344.223816	56.0
373.555084	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224140
PEPMASS=449.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3
INCHIAUX=XTFPDGZNWTZCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224140
SCANS=12657
55.053604	31.022533
83.084976	39.560753
91.054436	569.861877
91.064957	56.722157
115.054398	1825.126831
117.069633	12687.366211
117.082428	131.087601
152.071838	256.309875
242.120651	179.676865
327.177246	59.175842
331.091614	322.897583
357.192749	18.696438
387.207977	19.960926
447.223267	31.928598
447.269104	29.78014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224141
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1
INCHI=InChI=1S/C30H43FN4O3/c1-4-14-35(15-5-2)30(37)28(32-29(36)25-8-6-9-26(31)23-25)22-24-10-12-27(13-11-24)38-21-7-16-34-19-17-33(3)18-20-34/h6,8-13,23,28H,4-5,7,14-22H2,1-3H3,(H,32,36)
INCHIAUX=DMZIOQUUZNCOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224141
SCANS=12658
39.028923	67.292007
41.044197	96.496254
42.040756	118.414719
43.046749	46.152042
43.059254	453.651001
44.05405	123.592865
56.052929	201.982285
58.067665	1064.986816
60.083599	1695.491699
70.06691	8660.647461
70.076141	24.850512
71.074486	500.347656
82.064774	78.105072
84.081818	1425.194214
85.077171	408.901367
86.059013	170.779663
86.097343	1369.579224
95.029488	1001.24823
96.081085	54.769066
97.076324	384.984222
98.084106	2733.435547
98.097069	2317.977051
98.105247	36.207668
99.092255	294.380646
100.111938	331.266235
101.107788	969.751953
101.12059	82.990028
102.128044	22310.53125
102.138924	100.799194
102.262268	17.687197
102.812263	10.613611
103.029686	12.215113
103.123299	32.880299
109.045067	1136.564331
109.051826	223.835083
111.091522	206.144745
113.094986	61.405594
113.107323	14798.979492
113.122108	74.931732
114.102699	95.92881
123.023911	10753.569336
123.034683	296.161469
127.123352	246.165161
139.124161	481.440094
141.138489	9178.34668
141.158813	139.52536
142.14801	202.665787
156.126862	51.938316
175.099655	63.438663
248.186172	184.702621
257.150024	76.657837
261.198944	459.143677
272.175964	844.510254
277.19046	2163.05957
298.123993	170.204178
341.169922	84.251419
342.171478	63.444
382.228821	2421.073486
398.207977	167.783218
398.223724	23752.716797
398.245422	227.239532
398.385742	23.544907
398.809052	13.485842
399.860474	18.244081
426.21875	14908.9375
426.240662	117.90448
426.251709	20.160213
426.372437	15.94498
427.533844	28.774342
427.638702	10.76922
527.338989	7172.85498
527.36322	102.435371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224142
PEPMASS=535.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-709 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC
INCHI=InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
INCHIAUX=ASSNCSVJAZEMQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224142
SCANS=12659
43.035069	35.917553
44.054268	521.763794
54.036816	421.379395
72.045753	252.934326
81.045937	4341.709473
106.040596	118.444206
111.066994	297.380524
123.044273	17.189581
123.054405	87.527084
123.066345	39208.039062
123.079071	316.583008
123.388	10.867555
123.394974	10.502723
123.562523	11.517937
123.744156	10.056688
123.809364	19.512794
123.813637	11.398811
123.874275	16.991098
123.896347	16.549999
123.995865	15.295645
124.002861	17.009155
124.041374	21.46452
124.062523	439.986816
124.316208	20.684996
127.042549	25.658367
128.051071	66.858841
129.05484	26.456694
145.065552	58.49617
162.011261	274.90744
163.038498	29.287392
164.026306	307.074493
166.022537	32.85088
190.005066	847.916748
192.001526	136.131165
192.008118	35.169003
192.021149	5430.959961
192.03244	145.688019
194.017212	871.237305
208.015106	195.62648
209.023224	47.687695
210.013809	52.917862
235.063568	5208.477051
235.07692	23.046213
235.082764	43.405083
237.060364	1021.668762
237.07428	37.44109
240.076721	41.751179
257.104706	38.117149
266.072327	15.132552
271.080536	51.433926
285.098541	170.347122
286.105957	164.05191
288.099792	32.062607
294.066132	126.857101
300.118927	15.684186
301.129364	10925.575195
301.147003	76.507172
302.081665	100.239548
302.152679	44.823601
303.130646	87.122124
307.037659	65.333496
313.118958	39.94075
313.128021	593.211975
315.08905	72.729057
316.097321	80.87133
317.104218	249.561356
321.05423	60.527493
322.062866	126.30851
330.077637	69.642036
334.062958	40.339306
337.047028	180.775787
344.086884	72.800774
345.100067	1158.058105
346.098358	136.356201
347.032806	31.074268
349.050995	31.697119
351.050629	40.959957
351.073303	87.185692
352.073181	202.295181
353.063354	15.596634
353.084381	44.964985
354.058472	25.628321
354.070465	164.144547
354.084381	33.896935
365.042725	157.584488
366.042572	42.496372
367.042511	52.723766
367.054413	34.187183
379.06073	156.269791
380.068481	12399.089844
380.087372	84.317169
380.097351	25.858286
381.098541	11.150271
383.07016	70.989738
425.12619	2110.087158
425.146423	67.218712
427.116791	17.305668
427.122467	386.563293
460.083893	43.049244
462.129883	16.420013
477.106354	36.623276
490.129608	389.784058
492.128906	68.257179
535.11438	41.649586
535.186035	3950.803711
535.220764	71.485519
535.236694	35.531944
537.014587	13.84717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224143
PEPMASS=614.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WX-UK1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
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249.13121	1227.06897
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428.236328	454.91568
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614.235596	22.529503
614.339539	10773.422852
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617.327698	104.639427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224144
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224144
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224145
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224145
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224146
PEPMASS=476.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224146
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224149
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131.086212	741.124268
141.070099	157.493744
145.064026	619.762939
147.081451	50.299805
152.062698	141.849319
153.070358	164.615555
155.04744	67.376877
155.059433	998.5271
165.070267	784.812378
166.077454	1162.407227
166.094101	42.991779
174.127777	103.856987
178.077362	904.08252
181.100906	1676.009644
191.085602	55.134838
192.090683	160.001907
207.116821	1365.337402
207.141678	28.664661
292.178192	53.210155
292.205627	22717.824219
292.218475	47.895184
292.223999	24.703058
292.230927	18.654455
292.263153	12.817236
293.071899	27.52706
293.231506	36.84668
294.204193	50.391289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224151
PEPMASS=395.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imanixil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
INCHI=InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)
INCHIAUX=FUSNOPLQVRUIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224151
SCANS=12668
55.057331	513.006897
55.062141	79.019684
68.015617	238.494156
69.045647	56.466221
70.029999	285.901917
70.067253	137.114517
79.055786	249.06955
81.046494	59.995712
82.029961	82.417847
92.050865	75.266296
93.044266	105.904053
94.04052	792.795959
94.064316	160.452881
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106.065079	251.00325
109.064407	72.632767
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110.058891	151.068176
111.076279	53.104389
121.075729	397.522186
122.034729	103.009178
122.060455	201.152161
133.063522	171.056137
135.066559	192.693253
136.086502	176.958145
137.045944	410.160675
137.08313	106.615318
146.071854	196.211121
148.073593	514.039795
148.080307	95.092201
148.086731	133.538605
149.082047	461.919983
161.081558	93.507027
163.026016	141.184219
163.059952	167.174332
163.097519	1599.099243
164.080429	111.592102
165.1138	228.50592
172.036514	96.473953
173.083862	254.909485
176.068253	452.169281
189.076996	59.847504
191.092957	3142.45459
206.103394	314.766327
208.119644	425.698761
217.075134	131.403656
224.115417	89.401329
234.098465	2220.538818
235.091125	107.659859
280.082367	86.564857
292.121826	51.781391
293.088348	112.274948
312.125549	73.9981
334.121429	98.774216
334.130188	132.842514
352.138367	4815.916016
352.173584	64.446953
377.133759	63.653599
395.144897	3684.80957
395.172119	45.364441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224152
PEPMASS=421.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tienoxolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1
INCHI=InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)
INCHIAUX=PHMRLCQEIQGCHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224152
SCANS=12669
41.044415	305.242645
43.022545	153.398239
53.045288	89.513542
54.036983	117.518448
56.052559	27769.3125
56.061668	174.317795
56.377228	22.996418
56.4534	17.040094
56.56805	27.142481
57.036606	1136.950317
57.072994	3791.980225
57.080288	135.702087
72.04583	1388.168701
73.067123	292.521271
74.061638	7327.879395
74.06852	121.173622
79.979324	17.478676
81.034569	431.086487
82.030296	492.075531
82.995766	132.525742
85.01178	508.509277
85.067307	184.284149
93.034737	74.807022
106.027435	237.029892
107.013237	59.909122
109.028198	353.768799
110.006287	159.709137
110.966675	83.371086
110.979858	130.866623
110.990166	59322.347656
111.002342	913.292542
111.087921	27.144621
111.748634	14.744265
112.122375	14.233368
112.985611	1424.306152
130.122269	195.977448
131.049011	31.666477
132.044434	237.672882
134.023758	522.247314
135.475037	54.999317
136.03952	48.35849
137.024429	339.150421
146.024704	38.685375
146.059875	645.266357
149.058167	51.976601
152.034409	119.331375
162.018982	588.848267
162.039368	44.294243
172.039246	198.996033
173.072617	164.640518
174.019028	410.237244
174.054626	451.107605
176.0345	43.982403
185.046402	537.280823
189.06485	218.37941
190.030472	275.607635
199.052536	77.67057
207.075317	295.113892
217.059341	37.913982
218.027542	434.788177
232.045517	156.026566
244.040771	282.234711
245.045792	125.644463
246.021835	23472.03125
246.038239	202.110397
247.215942	23.338013
247.295166	34.679276
247.905014	36.839283
248.012619	267.91037
248.020096	237.038269
258.02121	474.80481
258.057892	1033.040039
260.036163	65.61396
264.032043	2454.992188
264.044464	80.236786
271.052856	87.397835
272.036224	1414.144775
273.074707	89.034187
277.036682	102.925873
283.052795	261.592224
284.037079	157.054413
284.057983	57.488968
290.047485	4567.109863
290.060608	53.261612
290.078217	12.204062
293.068695	53.48304
301.064423	4271.076172
302.047729	1193.056885
319.063477	270.967712
319.074493	9007.716797
319.096619	48.887493
320.063629	72.848755
365.115997	1860.173584
421.177429	268.023438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224153
PEPMASS=431.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNS-314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1
INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224153
SCANS=12670
43.034668	127.988167
44.984303	395.042725
56.052193	282.021179
66.037094	68.047226
67.044029	1225.275757
68.061142	74.68441
69.059349	69.408035
85.011597	3332.261475
86.028076	10.554872
87.007301	152.723892
94.05336	72.11673
100.021866	6219.241699
100.03347	32.557671
102.017181	83.875732
110.007545	287.559631
115.032616	1791.012695
115.043983	37.225014
125.014343	128.183746
127.000954	28.938189
127.032471	23191.203125
127.039909	80.229469
127.046364	152.590851
127.05397	78.19323
128.026962	330.258301
128.455566	15.370725
135.001114	354.674316
136.008408	1080.470947
152.016449	63.955189
152.027359	13467.485352
152.035095	257.474243
152.04631	48.649723
153.011536	4909.212402
154.024323	176.674683
155.007004	66.334358
164.027298	4446.324707
164.045929	69.408035
164.25351	26.221712
168.988251	56.664993
178.045013	58.414906
202.043243	56.983273
203.046143	38.30257
203.052856	36.524212
219.07016	71.784981
236.031693	150.651718
261.025513	72.529671
262.03125	91.343018
278.052612	13228.827148
278.068939	91.387421
279.204773	32.064075
304.032471	10647.893555
304.050995	61.444401
304.058594	43.260574
317.074402	21.222666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224154
PEPMASS=326.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AAD-2004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
INCHIAUX=UTMVACIBQLDZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224154
SCANS=12671
51.00877	15.97044
52.034775	254.352219
61.810997	33.047604
65.040588	102.26561
67.045639	36.214493
75.004532	36.41991
77.039238	52.444153
78.047478	96.120148
78.975029	12.260584
79.042946	2666.481445
79.049782	30.464331
80.014954	76.729828
80.044846	41.034264
80.058411	33.591183
91.055183	33.584736
92.049515	158.320938
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102.04686	24.160618
103.054146	157.600983
104.062164	660.646851
104.074051	13.91942
106.027916	19.352194
107.029488	74.117332
107.036858	1266.446411
109.0522	110.263954
110.06562	49.778461
120.041954	27.360594
120.044586	286.092468
121.039818	35.455975
122.06002	256.115479
123.07988	12.07295
127.035278	697.643372
133.03476	25.491749
133.044724	19937.318359
133.053818	164.063034
133.059128	74.84549
134.060089	96.450676
135.017105	28.724777
135.031219	3226.648193
135.047638	34.714428
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153.041855	423.777527
153.050919	9712.576172
153.06189	79.910828
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154.042526	43.975777
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154.128586	15.093394
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166.049133	325.021667
171.04158	80.538376
173.057053	8881.007812
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260.086609	55.557861
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262.08728	24.257273
263.083588	27.433876
265.06662	11.418298
266.079041	10.206172
272.067322	18.462017
280.094421	275.846924
288.082001	188.586243
308.080414	47.900459
308.089813	815.960999
308.106476	32.992229
309.088501	18.321659
309.101471	37.410938
326.099152	114.621971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224155
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224155
SCANS=12672
44.054363	4883.14209
44.060806	67.166382
55.057568	159.692001
73.066513	786.208313
83.050468	43.714054
116.10704	68.214539
144.101883	1312.2948
152.062851	116.144989
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229.637558	18.153879
239.072845	41.218388
239.118759	4370.450684
239.13269	24.117048
239.142685	14.060367
293.132019	103.512321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224157
PEPMASS=508.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GXG8RE2C2M [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1
INCHI=InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38)
INCHIAUX=PZYIJRSFWXQALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224157
SCANS=12674
42.040348	88.116776
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131.084564	120.382912
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172.111877	8361.766602
172.124786	75.371399
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175.085251	102.298164
175.122772	3188.452881
176.118729	360.504974
183.068512	173.254654
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198.11026	93.475502
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307.154602	147.611084
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309.132812	72.483757
309.171021	7775.267578
309.193481	20.113939
309.420074	26.317272
309.996765	14.515771
506.252594	81.261803
508.269684	1756.494995
508.278229	62.943455
509.259674	24.990679
509.296875	47.628983
510.294647	40.277222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224158
PEPMASS=530.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aurora B inhibitor 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1
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INCHIAUX=SLUHYAXFRJQTGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224158
SCANS=12675
53.041798	14.165207
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62.042641	57.186817
67.03112	78.343231
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102.127991	27.96847
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123.066383	173.309082
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128.05043	29.274057
128.991394	83.28978
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139.085022	37.148273
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147.066208	3299.304199
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149.046066	54.08276
149.082489	63.64098
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161.071182	46.054291
162.103424	78.212677
163.057831	23.826666
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164.089493	40.786457
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170.017426	35.425915
173.046722	67.174011
175.098831	18.763159
176.092438	166.878769
182.108109	160.973969
183.093201	30.645454
190.071854	3179.908203
201.100525	40.054146
202.072037	325.900146
207.09787	60.220081
219.098633	215.176025
225.115524	31.256826
226.038177	29.358458
226.044632	303.21051
242.140549	626.483337
242.157852	23.565693
244.105453	37.959248
245.119278	26.030773
256.115936	27.328054
259.096954	50.641857
262.146179	2187.02002
262.158203	78.728065
263.142792	72.099922
268.118347	29.486389
270.124237	28.456146
285.145477	1198.880127
288.125977	998.394287
289.135529	42.01017
305.085846	32.833832
305.120483	48.549274
305.151978	26326.222656
305.17337	209.648056
305.381012	16.500937
305.484619	12.276007
305.555603	30.751003
306.208893	13.526812
306.353333	11.549867
306.442566	11.104484
306.873169	16.417406
461.134064	24.087736
530.186584	627.385254
532.167175	32.661484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224159
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy 22089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
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INCHIAUX=VIMMECPCYZXUCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224159
SCANS=12676
27.455704	11.0
43.022545	304.0
64.952576	11.0
109.044655	553.0
121.042305	108.0
123.025391	180.0
134.048492	101.0
140.749207	11.0
198.0728	116.0
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226.075958	67.0
228.090088	70.0
237.006561	67.0
253.063614	131.0
254.206711	12.0
267.097107	112.0
281.092773	110.0
289.123047	78.0
292.108398	74.0
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308.11264	204.0
308.122223	372.0
318.110016	81.0
319.124878	149.0
334.128174	152.0
347.137024	60.0
350.672119	29.0
351.125214	87.0
351.144043	240.484848
375.146179	70.0
379.13266	52.0
380.139465	120.0
577.330627	11.0
1024.709106	11.0
1073.609619	11.0
1281.539185	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224162
PEPMASS=448.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL426829 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C26H25NO6/c28-24(29)17-32-23-13-7-8-19-16-26(31,15-14-22(19)23)18-33-25(30)27(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-13,31H,14-18H2,(H,28,29)
INCHIAUX=UZJAIYJXBYWENR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224162
SCANS=12679
43.022999	118.496834
51.026333	177.519958
53.042355	116.982712
65.040756	395.994598
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92.05024	526.275269
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104.053314	49.052429
107.049026	149.297211
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127.054153	1422.799683
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128.061935	11956.119141
128.073715	193.948166
128.080429	50.639454
130.077774	1129.436646
131.04921	3534.826416
133.064438	55.22263
140.065964	72.942085
141.069763	9211.78418
141.087051	43.21904
142.078537	351.380646
142.993195	11.369648
143.050827	258.137451
143.085464	13011.140625
143.105148	147.218643
144.055847	351.457214
144.096878	99.11834
147.079971	57.988251
152.063141	42.817036
153.07048	1036.899048
154.06778	30.980452
155.060043	618.4375
157.064407	4165.467773
157.076202	23.900229
158.072433	4558.344238
158.093536	36.460197
160.354797	31.300955
161.059631	66.164612
161.095505	88.639969
167.073166	127.278946
168.080627	5865.099609
168.096024	132.640961
169.075348	1452.240601
170.096848	437.719391
171.080124	9474.143555
179.067993	28.980124
189.053986	94.328888
196.075974	4013.429932
199.074875	207.110001
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215.099243	64.435188
217.085739	34992.78125
217.103531	194.822083
217.513107	26.739294
217.522369	17.037071
217.970612	19.27022
218.111145	13.107957
218.527832	16.366035
218.913437	14.669696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224163
PEPMASS=463.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162737 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1
INCHI=InChI=1S/C21H26N4O6S/c1-4-31-21(26)16-11-13-24(14-12-16)20-18(25(27)28)9-10-19(22-20)23(3)32(29,30)17-7-5-15(2)6-8-17/h5-10,16H,4,11-14H2,1-3H3
INCHIAUX=JCHHANWEZJOXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224163
SCANS=12680
55.058178	684.278992
65.04097	824.521301
67.043571	242.29509
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79.0299	751.714539
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105.045059	474.809784
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120.055771	2987.876709
120.080452	587.64801
122.07135	4219.35791
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261.139709	89.99556
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263.113617	1577.770508
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303.091034	2708.245117
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371.118774	417.194702
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427.14505	145.977798
429.158661	4809.321289
445.152924	599.060425
464.167267	288.876038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224164
PEPMASS=422.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DTXSID1048170 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1
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INCHIAUX=PSILZZNMGXTOOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224164
SCANS=12681
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404.123474	164.42572
422.143097	58231.859375
422.166565	1203.347778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224165
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1
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INCHIAUX=DMZIOQUUZNCOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224165
SCANS=12682
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247.180435	43.146564
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261.19519	170.831039
272.168579	24.747229
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298.125641	31.229307
341.166168	84.799736
360.31424	27.049232
382.219116	39.679855
382.229431	869.454651
397.690247	23.872089
398.224121	8335.709961
398.242493	64.759697
398.251953	28.779346
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399.254425	27.191229
400.220001	50.994591
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427.643402	10.307637
527.338684	3236.984619
528.31543	22.475451
528.325928	65.54126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224166
PEPMASS=431.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNS-314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224166
SCANS=12683
44.990894	64.530334
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134.999908	184.098129
136.007889	215.014114
152.027634	4456.581543
152.040039	20.120049
153.011826	1925.236206
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202.044647	105.410507
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278.052856	5710.208984
279.049438	77.017555
279.062225	94.734932
304.032196	3920.139648
305.027771	76.349556
306.018585	62.503368
306.02655	179.639755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224167
PEPMASS=535.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-709 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC
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INCHIAUX=ASSNCSVJAZEMQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224167
SCANS=12684
43.040859	178.866226
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54.04229	115.287979
72.048248	95.112381
81.047966	2150.366211
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162.01236	93.336899
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235.062866	2648.266846
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321.053864	41.147522
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382.065552	1296.171265
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490.125854	27.418661
490.132141	85.590736
535.187012	2621.299805
535.233032	39.180687
536.180847	97.247726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224168
PEPMASS=614.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WX-UK1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCN(C(=O)C(Cc2cc(C(=N)N)ccc2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
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INCHIAUX=ISJSHQTWOHGCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224168
SCANS=12685
41.050468	70.950935
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616.391846	12.883828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224169
PEPMASS=454.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133790-13-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224169
SCANS=12686
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392.18045	109.0
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437.176575	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224170
PEPMASS=476.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133790-13-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2
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INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224170
SCANS=12687
58.575413	60.0
200.06604	95.0
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260.103851	42.0
384.138367	83.0
476.189484	494.65332
478.209564	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224171
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04634817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1
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INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224171
SCANS=12688
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512.266479	43.056221
512.285461	11436.425781
512.329407	64.238693
513.313721	111.62841
513.327209	38.709347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224172
PEPMASS=395.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imanixil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
INCHI=InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)
INCHIAUX=FUSNOPLQVRUIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224172
SCANS=12689
55.061855	323.747528
70.033913	467.185394
70.069618	243.76123
93.05629	93.330978
94.042625	814.230652
94.067108	187.547348
95.026215	609.824158
106.066574	234.363922
107.060921	177.260757
108.056099	34.869774
109.075905	97.543831
110.059647	159.598572
119.062088	85.127686
120.02066	82.738815
122.033119	83.175644
124.087097	87.817871
131.062332	82.849785
134.046402	107.51796
135.066589	248.981094
136.088211	237.10376
137.046768	524.858459
137.065918	108.842651
139.061066	125.90979
145.025635	34.57077
146.071609	287.813507
148.060059	67.252396
148.0746	529.478699
148.087708	244.187073
149.044907	555.320618
163.062347	186.438873
163.097412	1623.479614
164.082977	265.046265
174.088837	127.92318
176.069016	954.674133
191.09285	3503.591797
191.107559	52.451801
206.10582	106.75885
208.120422	551.938232
217.072479	147.971375
234.098709	2261.474854
239.041199	128.645584
250.097809	85.844505
332.132751	33.849964
334.129822	216.17186
352.138275	4594.149902
352.154907	83.910561
395.144897	5306.912598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224173
PEPMASS=421.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tienoxolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1
INCHI=InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)
INCHIAUX=PHMRLCQEIQGCHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224173
SCANS=12690
41.050411	420.190887
44.060474	243.797943
45.048412	70.409523
55.063038	36.911858
56.057144	12819.100586
56.062737	65.378075
57.040943	242.232864
57.077435	1911.752319
72.04937	1178.711548
74.064377	3369.482422
74.070122	92.686569
81.037567	218.43634
82.030739	122.531395
82.997978	68.79155
85.01432	83.899002
85.067963	167.885162
109.031845	133.879562
110.991104	23261.642578
111.002556	152.494949
111.010246	39.424351
111.540924	12.876649
112.984947	180.745514
134.024063	271.520935
136.040146	65.021538
137.023026	118.221634
146.023117	40.959511
146.059372	282.060303
148.04184	66.375458
161.071472	56.249508
162.01767	319.20813
172.03833	74.947624
173.071579	203.384338
174.019348	192.761765
174.053146	167.91066
190.032837	31.179684
199.06395	48.165417
218.02829	175.496902
232.042389	133.290405
235.06723	66.469948
244.041565	142.240326
245.969498	58.343544
246.012131	34.15456
246.021561	16246.022461
246.038483	33.32148
246.065063	15.747593
247.155746	51.883423
248.016571	248.51683
248.057068	11.916228
256.04538	45.550209
258.023346	191.475677
258.059143	729.841675
264.032745	1484.038452
272.037994	617.411011
275.084076	84.281837
283.055573	147.883606
284.037109	229.736053
290.047668	3299.113525
290.057098	120.265556
291.059662	230.274765
301.064911	3127.168701
301.084198	35.324322
302.045135	407.29834
302.050873	213.570984
303.060516	99.756241
319.074554	6360.231445
319.094818	28.28054
321.070831	134.489243
330.081085	30.099817
337.089722	20.292683
365.117188	1458.164062
365.190247	18.006996
421.180695	385.207886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224174
PEPMASS=326.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AAD-2004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
INCHIAUX=UTMVACIBQLDZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224174
SCANS=12691
52.03931	158.186584
75.00914	23.559258
77.044945	33.952225
79.045296	1071.731689
79.049248	72.524727
80.017532	18.602247
91.05864	30.483355
92.052399	81.238731
102.046646	21.349741
103.057198	60.495388
104.062859	163.690155
106.066048	87.610611
107.038063	752.585693
108.08139	15.43672
120.045746	193.711517
122.060638	186.787674
127.036087	323.328064
133.045105	7634.983398
133.05603	69.662376
133.062363	41.889797
134.02327	32.962616
135.031769	1334.039185
147.040375	49.145107
148.03894	276.920959
151.037048	49.382301
153.041824	66.919495
153.051025	4108.931641
153.064026	43.873959
166.048599	177.573776
166.054092	15.156603
173.030182	12.509257
173.057358	3795.800781
260.086792	65.680733
279.086151	31.144411
280.09259	95.494713
280.101898	44.503559
290.079102	29.276926
308.089417	276.742218
326.098114	77.180206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224175
PEPMASS=432.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224175
SCANS=12692
261.09845	61.721706
333.139862	117.339645
360.132446	21.368063
432.189636	3069.680908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224176
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224176
SCANS=12693
20.67252	114.0
42.575569	99.0
44.060383	1775.0
55.062439	217.0
73.069168	421.0
83.089142	95.0
99.105827	90.0
144.103851	404.0
152.063278	84.0
191.591583	49.0
193.979446	45.0
194.077896	110.0
194.09581	11137.350586
194.110718	69.0
194.134796	46.0
194.815964	49.0
195.110947	271.709686
195.390732	25.0
195.85643	51.0
196.655121	44.0
221.104034	181.0
239.098953	69.0
239.117752	789.332764
239.137817	11.0
248.273056	31.0
248.344833	24.0
293.133301	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224177
PEPMASS=508.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GXG8RE2C2M [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1
INCHI=InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38)
INCHIAUX=PZYIJRSFWXQALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224177
SCANS=12694
42.04623	93.971672
77.042175	246.845016
79.058472	783.771118
105.07	113.523857
106.066704	3633.446045
107.075378	178.288101
108.081421	242.494858
118.067253	173.529816
119.037216	48.841267
119.073837	583.936096
121.089043	63.96479
122.08477	78.965088
122.098267	168.202301
123.09198	706.507568
124.076363	525.347656
128.063248	107.603271
129.069611	163.924622
131.073715	57.454491
131.086517	144.481522
132.080765	40.508957
133.076508	652.453796
135.092041	714.310852
141.069458	82.393852
143.085892	84.948807
145.040115	612.937195
147.089066	249.182373
149.084351	105.198143
149.096985	115.625214
149.107162	40819.140625
149.121887	257.733795
149.737152	10.715468
149.992264	10.343154
150.194397	16.913115
150.335754	29.252487
155.071701	89.60009
157.064545	45.970642
157.088486	549.42804
160.100967	171.411346
161.070145	1350.731934
161.070557	147.141876
161.107391	38.053791
170.097687	186.352081
171.105606	44.868011
172.103333	31.30621
172.111816	7648.099609
172.128235	66.218582
173.10463	68.068398
175.08696	81.57003
175.122818	3454.047852
175.137573	46.482296
176.118057	444.475769
183.068039	316.027161
187.086563	777.026794
198.091339	12930.244141
198.102676	152.066345
198.111542	133.961151
199.081802	49.919861
281.178589	473.597595
307.159241	143.151016
308.159302	106.406281
309.171265	7684.310059
309.195099	40.91864
309.206299	46.999653
386.189117	109.06691
508.271057	1622.635742
508.297333	19.445677
509.266846	252.255493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224178
PEPMASS=530.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aurora B inhibitor 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1
INCHI=InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)
INCHIAUX=SLUHYAXFRJQTGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224178
SCANS=12695
42.045601	23.370731
67.0336	56.296726
67.059784	146.693436
77.042847	75.268852
79.057678	452.888977
80.053741	32.220798
81.06144	100.587982
94.066994	25.386206
95.073303	49.506542
96.046738	14.45862
96.05751	51.391487
96.082886	1140.288452
96.094498	48.685478
98.073219	211.141769
106.065636	50.90913
110.07312	46.944492
116.088272	1092.030884
118.065605	33.422272
122.071449	168.518097
123.065697	133.334122
124.051369	104.613907
128.99054	52.846775
134.071869	94.56221
140.086609	42.059509
147.066711	1245.633545
147.075562	59.377808
147.082809	18.987221
156.984909	2589.030518
156.997314	65.150452
158.981995	354.148773
158.995468	54.45673
165.076935	53.045807
176.093842	107.838242
182.106842	91.302216
183.093552	87.002869
185.047073	16.495352
190.07283	1384.838257
190.084991	43.169247
200.097366	42.248806
208.085861	37.483532
219.099014	97.205231
226.038101	29.7124
226.044739	46.409668
228.0401	86.744415
242.139755	185.165634
245.120804	23.736481
256.120636	58.988476
262.146393	953.554016
268.118317	30.102911
285.145203	543.713745
285.15271	22.364973
286.141418	22.90766
288.125763	537.346924
305.138489	59.656197
305.152466	11953.292969
305.166077	93.599037
305.169678	38.288071
305.177704	10.784265
305.185425	18.476292
305.835938	18.193043
306.236664	12.220992
307.151062	111.82518
346.050354	54.541382
530.17804	95.631836
530.190125	212.335907
530.207947	25.128939
532.181274	56.428749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224179
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy 22089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3
INCHIAUX=VIMMECPCYZXUCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224179
SCANS=12696
183.059036	91.401993
308.12915	191.64946
351.137024	209.181076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224180
PEPMASS=493.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-9819 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
INCHI=InChI=1S/C25H19F3N6O2/c1-3-30-23(35)22-24(36)33(19-6-4-5-17(13-19)25(26,27)28)15(2)21(32-22)20-11-12-31-34(20)18-9-7-16(14-29)8-10-18/h4-13H,3H2,1-2H3,(H,30,35)
INCHIAUX=ZRJDPTREGVHMGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224180
SCANS=12697
240.061646	83.0
367.117554	49.0
373.106201	58.0
392.108917	70.0
420.109253	548.647949
421.098145	21.0
422.104309	121.0
438.11676	177.0
447.103699	66.0
447.119263	266.0
448.103882	94.0
449.115143	106.0
449.378143	11.0
466.114929	92.0
494.156494	75.0
960.746338	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224182
PEPMASS=463.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162737 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1
INCHI=InChI=1S/C21H26N4O6S/c1-4-31-21(26)16-11-13-24(14-12-16)20-18(25(27)28)9-10-19(22-20)23(3)32(29,30)17-7-5-15(2)6-8-17/h5-10,16H,4,11-14H2,1-3H3
INCHIAUX=JCHHANWEZJOXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224182
SCANS=12699
53.046677	182.900284
69.038872	196.204422
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80.052658	147.082001
81.037521	179.525772
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101.062416	182.643204
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110.072067	633.432678
119.049171	217.720215
119.060524	681.503601
120.081795	159.597778
122.073067	477.956848
123.055023	94.561218
126.055702	226.250961
132.05629	144.177841
134.060959	109.602768
134.071625	474.353455
135.043686	112.639336
135.066101	258.625488
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136.087173	212.784485
137.082397	900.117798
139.074188	105.771744
145.062073	146.561218
148.074829	720.987305
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160.088776	84.141273
161.070816	67.945709
161.082169	1120.309692
161.094742	89.301384
162.090134	2153.241455
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163.099884	156.428802
164.068527	237.122437
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171.079529	100.433792
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175.061157	229.150131
176.08223	196.567322
186.104309	119.904152
187.093521	128.078125
188.118729	412.916351
189.110916	845.702881
190.081436	278.668152
191.128738	158.017731
199.098434	448.329803
201.076584	170.116531
201.113358	714.986145
203.094894	132.498062
204.113556	301.611633
215.09259	297.776733
217.108322	1652.39502
218.091034	85.397232
219.12471	77.214401
233.102966	332.779419
234.122559	82.667038
243.08403	123.777168
243.090683	123.473801
245.103043	1854.410889
245.116867	235.223267
246.122437	198.547363
248.139282	137.264114
250.117447	512.007751
262.106171	357.288635
262.155334	458.889191
263.150238	842.184753
264.126526	74.557343
264.136719	96.132408
271.120422	508.479767
273.134003	3762.068604
273.159241	107.789474
277.140656	451.913025
289.131287	397.632843
291.145233	2184.304443
303.092224	930.539429
307.087585	60.580055
319.087952	139.789474
335.081146	2075.629395
342.117706	50.346813
352.194092	40.762882
353.211731	107.031578
355.124878	128.826035
363.182953	107.803322
364.190857	301.711365
371.115082	131.657059
373.133362	843.18457
389.126007	570.1745
401.128662	111.429916
405.302826	95.06427
417.123016	867.139648
429.158844	1701.841553
429.190399	64.957687
445.158356	159.21489
463.165161	376.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224183
PEPMASS=422.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DTXSID1048170 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1
INCHI=InChI=1S/C24H23NO4S/c1-24(2,3)21-14-30-23(25-21)20-11-17-10-18(8-9-19(17)29-20)28-13-16-7-5-4-6-15(16)12-22(26)27/h4-11,14H,12-13H2,1-3H3,(H,26,27)
INCHIAUX=PSILZZNMGXTOOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224183
SCANS=12700
57.077045	2368.668701
67.056931	54.128796
69.073921	95.474846
77.042717	1203.650879
80.065826	272.347778
81.072014	117.44059
91.056442	1029.552856
93.062248	129.207291
93.072021	5306.470215
96.08075	245.550186
97.011986	337.404144
99.028694	619.636963
103.055191	1511.409302
104.05191	220.885071
105.03476	432.591644
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108.081444	104.289673
112.022324	876.669067
112.034622	256.794434
113.042778	306.212891
115.056694	131.106674
121.010956	231.563309
121.065521	4081.083496
124.021164	112.271454
131.048874	809.225037
132.044724	2356.59082
138.036972	403.128326
142.06485	188.76062
144.044418	5097.01416
149.004974	322.997833
149.059967	988.593201
152.051651	143.770599
158.059738	483.637909
160.020355	734.683411
161.028519	345.223938
163.020401	168.032089
169.085526	53.261486
174.036819	1458.828247
175.045853	2029.585815
175.068039	60.939728
179.08812	84.726364
184.111649	292.537292
187.05777	75.88942
188.014877	186.287506
188.052444	158.669128
189.023483	610.60321
189.033127	159.537292
191.07756	276.860779
200.104858	160.098434
202.068375	3087.384521
204.045212	149.629654
207.080383	135.255417
212.106842	165.176926
216.082092	331.491425
217.01535	101.949699
217.087204	382.282867
218.027359	97.201218
218.093353	110.915436
230.064377	2277.458252
235.075836	582.631531
245.086609	13330.180664
247.082199	180.519073
258.057556	560.072449
273.052368	162.362091
273.082062	79974.320312
273.101562	1208.902954
273.21759	19.877277
273.561707	80.91761
273.572205	83.018219
274.638275	25.195141
274.669495	46.072418
274.946869	11.525152
275.076111	1180.721313
275.679138	45.955769
276.232147	36.072418
276.493042	54.100609
287.095551	66.418472
320.072449	86.647873
348.13855	169.22551
376.134399	465.196106
407.12085	157.762802
422.106628	107.024292
422.142792	32111.808594
422.165771	194.195145
424.135101	770.664734
424.411377	40.458805
425.578705	21.396357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224184
PEPMASS=350.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AB-001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
INCHI=InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
INCHIAUX=SHWDYCMMUPPWQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224184
SCANS=12701
26.148893	11.0
79.057899	316.0
93.071976	232.0
135.017334	25.0
135.115906	405.0
350.250153	54.0
352.22818	106.0
752.295532	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224185
PEPMASS=527.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(F)ccc1
INCHI=InChI=1S/C30H43FN4O3/c1-4-14-35(15-5-2)30(37)28(32-29(36)25-8-6-9-26(31)23-25)22-24-10-12-27(13-11-24)38-21-7-16-34-19-17-33(3)18-20-34/h6,8-13,23,28H,4-5,7,14-22H2,1-3H3,(H,32,36)
INCHIAUX=DMZIOQUUZNCOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224185
SCANS=12702
41.038258	164.668777
42.03352	148.328369
56.049988	170.42424
58.064995	707.905701
58.07457	19.732233
60.080841	674.01886
70.064857	4217.888184
70.075279	33.646553
71.072693	217.31279
83.073448	54.074345
84.080429	800.044556
85.07592	150.725601
86.096886	320.708588
95.028809	364.606506
96.079773	66.999138
97.075432	111.766495
98.083473	1425.227051
98.091484	41.703094
98.096535	1303.765381
99.085152	74.68605
99.103355	103.722466
101.107346	532.821777
102.094215	31.06081
102.127541	11609.490234
102.138245	86.938759
102.148651	42.836376
102.898956	11.420698
109.044815	575.148865
111.091484	255.187546
113.073235	21.063311
113.107208	7430.135742
113.119598	43.179745
114.10434	49.680229
123.023964	5828.435547
123.038139	93.480576
127.122932	78.317719
139.122559	368.34845
141.13858	4527.611816
141.148926	103.021294
209.14444	55.802914
216.124756	57.503056
248.187347	52.345917
261.196716	167.68837
272.176361	295.961487
277.18335	53.377041
277.192047	1024.634888
277.204987	58.040066
298.126007	119.290161
341.165497	48.024555
382.230743	1085.723755
398.224304	10028.78125
398.248657	88.408226
426.219147	7816.906738
426.241852	80.848007
428.216949	161.350601
527.315918	20.394667
527.339539	3577.014648
527.370178	50.503769
527.385254	15.241117
529.340332	66.561592
529.356201	53.656723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224186
PEPMASS=431.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNS-314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(Cl)ccc1)Nc1ncc(CCNc2c3sccc3ncn2)s1
INCHI=InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
INCHIAUX=FAYAUAZLLLJJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224186
SCANS=12703
44.978687	105.878952
56.049004	64.532143
67.041435	386.530853
69.057022	72.749695
85.010422	1401.014038
87.00647	61.267456
98.006584	64.008278
100.021088	2928.875488
100.026588	19.437746
100.032326	43.59642
101.018433	94.237617
115.032784	828.095581
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125.017776	29.282667
126.000557	115.258957
127.032135	10726.419922
128.028458	101.054703
135.00032	58.452168
136.009003	286.995392
136.014435	59.421082
141.009827	65.592598
152.027527	5999.539551
152.04364	175.856689
153.011765	2224.359619
153.023193	50.553047
154.024033	103.90834
164.027496	1906.564087
178.045273	77.796143
202.03949	46.11879
219.066696	30.331553
236.030579	152.408646
261.026154	137.520325
278.039307	35.886913
278.052643	5901.567383
278.069489	17.973186
279.043945	108.938004
280.053894	30.151764
280.062622	21.941267
304.031891	4633.423828
304.048645	42.319305
306.027557	181.846573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224187
PEPMASS=535.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-709 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Cc2cnc(N)nc2N)c2cc(Cc3c(C(=O)N(C)C)[nH]c4c3cc(Cl)cc4)oc2c1OC
INCHI=InChI=1S/C27H27ClN6O4/c1-34(2)26(35)22-19(18-9-15(28)5-6-20(18)32-22)11-16-10-17-13(7-14-12-31-27(30)33-25(14)29)8-21(36-3)24(37-4)23(17)38-16/h5-6,8-10,12,32H,7,11H2,1-4H3,(H4,29,30,31,33)
INCHIAUX=ASSNCSVJAZEMQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224187
SCANS=12704
43.02898	141.327988
44.049603	264.014008
72.044579	182.151428
80.966599	50.549805
81.044464	2283.918457
106.038948	248.247192
110.058449	45.442051
111.066727	246.617599
123.051277	107.915512
123.066154	25561.527344
123.077278	83.282043
124.06398	328.144257
162.010834	261.588715
164.026443	219.387604
190.006027	164.15358
192.001831	68.489594
192.021011	4202.270508
192.037949	42.042389
193.350418	10.531392
194.017426	458.209778
208.016754	140.882675
208.030991	42.271736
210.0121	70.612122
217.051041	29.169344
235.064087	3903.165527
236.076279	58.818111
237.060608	522.677307
285.101624	61.432899
286.10376	118.754868
286.111938	72.222618
287.103119	50.930515
294.071075	60.288197
301.129974	6728.13623
313.11969	102.554504
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316.096863	58.584923
322.063904	126.830551
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337.052429	109.99839
344.083984	42.921524
345.099518	764.337463
350.052948	34.081863
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351.065552	78.500336
352.065796	22.001749
352.073853	383.248718
365.045685	132.689499
379.06073	177.014008
380.068146	8791.858398
380.093323	42.080719
381.105927	31.856115
381.5495	23.516483
425.126556	1324.615601
426.127991	77.385353
427.111908	24.412159
490.128998	262.205017
521.170776	67.731979
535.185913	3110.885742
536.213379	48.389038
537.171326	62.654583
537.207458	39.489975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224188
PEPMASS=350.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AB-001 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21
INCHI=InChI=1S/C24H31NO/c1-2-3-6-9-25-16-21(20-7-4-5-8-22(20)25)23(26)24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3
INCHIAUX=SHWDYCMMUPPWQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224188
SCANS=12705
36.178852	11.0
39.022324	77.0
67.053764	165.0
79.054276	964.365845
81.06926	264.0
91.053886	207.0
93.069679	798.0
107.085648	355.043854
135.116531	1293.873535
255.423431	73.0
348.245117	11.0
350.247894	378.0
351.161621	28.0
352.390015	23.0
542.154236	11.0
620.105225	11.0
900.944824	11.0
959.916382	79.0
1211.743652	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224189
PEPMASS=454.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133790-13-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2
INCHI=InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31)
INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224189
SCANS=12706
55.017796	119.685425
91.054016	419.127747
93.070518	137.281937
103.053223	224.66864
107.048927	891.025574
115.055275	281.756439
117.069511	487.638489
118.062035	240.910782
119.0485	1473.872559
120.080971	163.763397
121.06472	931.068237
127.052925	106.040413
129.07048	167.386703
130.06485	671.202698
131.048584	120.782402
132.079773	867.092041
133.05188	213.27417
133.064789	2251.756348
135.063141	163.250229
136.075684	3237.903809
142.064789	1350.795532
144.080566	2691.106689
145.065353	850.855286
146.059372	2557.615234
147.043823	84.862915
148.075653	6225.561523
148.09346	57.443272
154.066574	341.847382
156.082291	93.266083
158.059753	569.41095
159.09404	127.161018
160.075455	6523.654785
162.090668	420.511719
172.075699	3355.245117
173.066879	178.701889
174.053726	184.718063
174.092072	455.342896
176.069229	87.677032
177.082703	109.265778
184.075226	215.273865
186.055634	281.86261
188.069946	667.066223
188.088638	105.54834
189.104767	214.870682
198.08046	182.282257
200.070496	2164.192627
215.081879	86.395088
217.096802	2246.628662
221.093674	53.653091
234.123199	160.72583
250.084991	65.378922
256.111786	209.580353
266.118774	176.202057
273.137115	116.209824
276.105682	109.913376
278.116516	361.855469
290.117126	653.566467
305.129089	75.516006
306.114166	96.314888
307.144409	3718.410645
308.469208	15.129003
309.127258	82.072426
317.126556	277.009003
318.113129	885.037537
323.140411	2798.001465
335.139526	15851.092773
335.162842	138.516312
351.133453	269.439209
352.165894	2234.475586
363.13269	1330.562256
364.158081	51.223377
365.139862	72.669571
374.148926	134.82312
380.16272	876.207764
392.163849	201.038574
409.187653	4289.161133
420.181427	61.0
421.1586	118.628845
436.200409	89.967979
454.208374	721.526367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224190
PEPMASS=476.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=133790-13-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1c[nH]c2c1cc(OCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(N)=O)cc2
INCHI=InChI=1S/C23H27N5O5/c24-8-7-15-11-26-19-6-5-17(10-18(15)19)33-13-22(31)28-20(23(32)27-12-21(25)30)9-14-1-3-16(29)4-2-14/h1-6,10-11,20,26,29H,7-9,12-13,24H2,(H2,25,30)(H,27,32)(H,28,31)
INCHIAUX=PBRWGFLPYQYNGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224190
SCANS=12707
243.072708	88.8498
260.099182	257.620728
476.184113	444.160461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224191
PEPMASS=512.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-04634817 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CC3CC2CN3c2ncnc(C(F)(F)F)c2)(C(C)C)C1
INCHI=InChI=1S/C25H36F3N5O3/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22/h9,14-20,31H,4-8,10-13H2,1-3H3
INCHIAUX=MCRWZBYTLVCCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224191
SCANS=12708
39.022804	127.539169
41.039215	178.079956
43.017761	237.583771
43.054897	279.106079
55.05434	830.651672
56.049427	168.737244
65.038994	102.026115
67.054245	3691.39624
69.070297	158.390121
70.064758	1144.750854
72.079346	103.026115
79.055611	123.218163
81.069397	811.640686
82.028885	171.041382
82.064926	2943.854248
83.048737	5070.44873
83.084938	77.65126
84.080704	242.503815
85.064713	1849.511841
95.047272	64.703491
95.085632	99.042992
100.07547	5754.612305
100.092834	39.764965
107.085754	497.155487
109.002052	96.486946
109.101128	14597.866211
109.111313	121.895538
115.074654	139.619125
121.101486	287.909607
124.112831	124.459221
126.091331	1083.626831
132.101242	270.433105
138.128647	578.055908
154.122375	2043.885132
166.121506	196.597427
170.117798	71.207314
178.125137	73.356369
178.160004	480.871033
190.158676	2623.197021
206.153854	1651.152222
208.168991	5370.370117
210.149841	52.755722
218.154739	3215.498047
228.071838	155.678986
236.164383	4861.942871
240.196533	300.611481
245.100418	1309.712402
268.19046	11097.22168
480.258881	66.617516
512.286255	8779.178711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224192
PEPMASS=292.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIPHENIDOL [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224192
SCANS=12709
91.054123	85.782852
98.096062	30.101694
129.069565	113.684723
292.207001	34.584991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224193
PEPMASS=310.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIPHENIDOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
INCHIAUX=OGAKLTJNUQRZJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224193
SCANS=12710
39.023407	114.987503
41.038895	155.230713
42.033405	15.594994
44.049316	110.561562
51.022301	36.292107
55.053844	285.72345
56.048897	153.18457
58.065678	104.077896
65.038322	873.405457
65.041328	25.532583
65.050621	50.24091
68.049004	27.18017
69.068535	331.707062
70.064529	225.022049
77.038246	673.545349
79.054443	374.411652
81.057053	43.75499
82.063461	207.88884
83.073692	78.628639
84.080391	416.297119
86.096329	251.024292
90.981644	21.575001
90.992455	46.753769
91.009842	68.109787
91.025444	54.293198
91.053909	41076.214844
91.064987	435.512543
91.33136	19.813311
91.37339	11.748446
91.589455	11.151973
91.650703	16.682167
91.743553	12.110281
91.970062	12.229143
92.029465	26.156164
92.079865	11.347013
92.222481	11.972996
92.256271	11.287144
95.049812	50.655712
96.079956	595.776123
98.096146	3112.819092
98.102203	150.243515
98.908798	20.403042
102.045189	18.030256
103.045952	44.213799
103.053978	1694.999268
103.062805	65.131485
103.065796	10.54282
105.03344	591.951599
105.069672	416.371552
110.096001	1679.712524
110.108192	37.193867
112.112206	505.907196
115.053215	337.72171
117.069527	231.464935
124.111855	1716.154053
127.054062	2757.872803
128.061813	10707.545898
128.069443	41.501362
128.07962	20.027201
128.574966	37.805214
129.031601	50.621323
129.046219	43.521751
129.058319	55.224739
129.069611	37339.054688
129.081375	387.9487
129.087311	27.70355
129.456604	12.449885
129.670532	10.076896
129.973557	17.871408
130.081726	16.322729
130.088531	22.14642
130.598129	13.650757
131.084793	283.230957
131.090042	42.854546
131.097107	80.808029
131.371063	18.533388
141.070602	25.613398
145.064087	492.028595
152.066956	21.45364
153.071472	132.100357
154.0746	45.992699
155.06015	692.302124
165.069962	387.015808
166.076645	741.812805
167.078003	41.150867
168.098297	41.437912
174.130936	81.072975
178.077896	458.075287
179.085358	545.841125
181.101273	787.282471
188.143188	28.639551
192.093994	75.368271
205.100754	75.185074
207.117874	924.808289
214.159637	78.597054
291.836182	11.23761
292.157562	15.313335
292.205933	13248.598633
292.217255	54.265289
292.224701	57.070885
293.218933	20.073931
293.229706	28.210129
293.331116	12.740623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224195
PEPMASS=395.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Imanixil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)n2)C(=O)N1
INCHI=InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)
INCHIAUX=FUSNOPLQVRUIIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224195
SCANS=12712
70.029099	163.035736
94.039711	261.96228
110.071266	93.329643
122.038071	83.685959
137.045532	361.505798
148.0737	176.478867
163.098251	1200.539795
191.093018	2225.15332
234.097153	1359.58667
352.137665	2685.332031
395.144348	2517.423828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224196
PEPMASS=421.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tienoxolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c(OCC(O)CNC(C)(C)C)ccc(NC(=O)c2cccs2)c1
INCHI=InChI=1S/C21H28N2O5S/c1-5-27-20(26)16-11-14(23-19(25)18-7-6-10-29-18)8-9-17(16)28-13-15(24)12-22-21(2,3)4/h6-11,15,22,24H,5,12-13H2,1-4H3,(H,23,25)
INCHIAUX=PHMRLCQEIQGCHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224196
SCANS=12713
39.022324	159.388184
41.038044	154.844864
44.050087	200.429031
56.049339	13667.908203
56.056961	171.584167
57.033333	261.638214
57.06995	2098.474854
72.043716	930.991272
73.06427	55.743088
74.059814	3898.349365
81.031921	207.818466
85.009727	307.797119
93.033829	74.341705
110.958389	61.278263
110.989525	24347.015625
111.001694	83.280777
111.737328	15.658291
112.985893	131.075378
160.037674	138.046478
162.019119	692.637573
173.069824	275.589203
174.018021	234.027649
174.055771	283.513824
185.043655	108.072861
190.030807	128.050247
218.028671	486.095703
235.06897	96.817215
246.021912	15498.55957
246.039917	76.717964
247.047623	103.148247
247.10437	18.524498
248.018387	300.368103
258.023529	487.415192
258.058777	775.171631
264.03363	1313.806885
272.03833	646.264404
274.052521	41.146988
290.047699	3393.931885
290.067352	41.646358
301.064941	2795.246582
302.049438	513.404236
319.074615	6365.485352
319.095032	165.718948
320.063629	92.206657
321.068542	82.242462
337.084167	120.646355
365.115784	1627.521606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224198
PEPMASS=326.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AAD-2004 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1c(O)ccc(NCCc2ccc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)
INCHIAUX=UTMVACIBQLDZLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224198
SCANS=12715
52.031151	100.134743
79.041298	1084.551636
83.029442	26.763357
92.048447	105.973267
103.053551	34.45401
104.061249	288.906616
107.036728	466.532684
109.050774	45.487782
120.044495	91.320778
122.059601	108.671768
127.034966	395.714325
133.031509	30.799347
133.044403	6655.466309
133.055862	140.152222
133.847336	24.407454
135.031921	1334.939941
147.040482	51.338814
148.03923	398.171265
151.035248	78.064537
153.040543	150.216843
153.050995	3566.036865
155.065567	15.429857
166.048965	145.551422
173.057404	2848.230225
280.093292	95.132317
288.082977	97.43042
290.083405	20.721977
308.089661	290.929962
326.103302	55.50972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224199
PEPMASS=410.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209984-68-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
INCHI=InChI=1S/C23H27N3O4/c1-13(2)20(27)22(29)24-14(3)21(28)25-19-17-11-6-5-9-15(17)16-10-7-8-12-18(16)26(4)23(19)30/h5-14,19-20,27H,1-4H3,(H,24,29)(H,25,28)
INCHIAUX=JURYTIUJMYPBNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224199
SCANS=12716
24.386984	103.0
36.119362	126.0
36.290413	133.0
44.049545	2122.0
44.699493	44.0
55.054413	100.0
59.356262	29.0
73.063698	323.0
96.774635	11.0
144.101929	435.0
172.100357	116.0
177.055801	127.0
178.645569	63.0
190.503586	94.0
193.987823	147.0
194.077515	124.0
194.084076	92.0
194.096909	16018.0
195.317917	30.0
195.552856	11.0
195.631927	11.0
195.677597	35.0
195.754959	41.0
204.27066	26.0
217.053116	121.0
221.108139	538.0
221.133026	49.0
222.091644	137.0
239.117996	2647.000977
240.125839	145.813156
240.165909	51.0
241.206345	63.0
246.235199	11.0
249.104874	89.0
320.145111	88.0
411.268066	89.0
1296.784668	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224200
PEPMASS=508.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GXG8RE2C2M [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1
INCHI=InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38)
INCHIAUX=PZYIJRSFWXQALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224200
SCANS=12717
42.033577	111.93502
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172.102371	153.603867
172.112289	8815.426758
172.127716	80.231689
173.107315	13.315546
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175.085175	58.718098
175.123169	3659.380127
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176.11882	685.22522
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183.066833	298.341553
187.086441	1040.650513
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198.091293	15629.083008
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281.178009	318.685577
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309.171173	8503.19043
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360.176453	94.207062
386.186035	103.068542
506.253174	47.404808
508.270477	2329.91748
508.313995	48.808258
510.284882	54.866776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224201
PEPMASS=530.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GXG8RE2C2M [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)nc(N2CCN(c3ccc(NC(=O)C(=O)c4c(-c5ccccc5)cc(C)n4C)cc3)CC2)c1
INCHI=InChI=1S/C31H33N5O2/c1-21-18-22(2)32-28(19-21)36-16-14-35(15-17-36)26-12-10-25(11-13-26)33-31(38)30(37)29-27(20-23(3)34(29)4)24-8-6-5-7-9-24/h5-13,18-20H,14-17H2,1-4H3,(H,33,38)
INCHIAUX=PZYIJRSFWXQALO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224201
SCANS=12718
101.012199	18.957891
194.091507	33.489643
331.150116	22.242895
331.155823	27.919926
530.248718	160.682709
530.253784	141.694168
530.263733	66.855537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224202
PEPMASS=530.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aurora B inhibitor 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2cc(N3CC(F)(C4CC4)C3)nc(OC3CCN(C(=O)c4c(F)ccc(Cl)c4)C3)n2)n[nH]1
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INCHIAUX=SLUHYAXFRJQTGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224202
SCANS=12719
67.028854	38.863297
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116.086555	737.554932
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219.098511	90.111267
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256.11972	35.646587
262.13916	105.029709
262.146179	839.912903
268.119171	20.480762
285.144501	322.735931
285.15033	141.017044
286.143555	27.665979
288.125214	504.529846
288.204132	12.296474
305.100464	26.861099
305.12735	38.553627
305.139526	39.256252
305.152527	10698.830078
305.163879	21.038422
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306.180634	20.745831
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307.155609	42.816647
307.240631	15.192357
346.052582	15.571167
461.135986	33.241089
530.188232	288.068512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224203
PEPMASS=439.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bmy 22089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nnnc1C(C=CC1CC(O)CC(=O)O1)=C(c1ccc(F)cc1)c1ccc(F)cc1
INCHI=InChI=1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3
INCHIAUX=VIMMECPCYZXUCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224203
SCANS=12720
42.034042	31.549009
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68.05098	49.942577
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104.049835	27.193499
106.065094	41.704384
109.044754	1335.394531
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121.045853	87.290184
122.040451	58.540409
123.024239	100.450203
126.055496	40.324863
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133.045837	84.79393
133.07724	89.328461
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136.056717	60.923496
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345.120819	59.707211
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351.131714	46.633453
351.14267	1304.49231
351.156128	52.574856
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352.148956	51.631573
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360.120483	121.229179
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395.116516	33.922237
396.144531	19.403086
421.147736	103.894203
439.157654	309.602631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224205
PEPMASS=493.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-9819 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
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INCHIAUX=ZRJDPTREGVHMGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224205
SCANS=12722
21.692986	11.0
76.275658	11.0
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114.704826	12.0
135.116547	78.0
222.602188	11.0
378.076538	65.0
419.961151	11.0
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448.104462	347.0
449.125153	49.0
449.151794	31.0
475.147522	107.0
493.155121	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224206
PEPMASS=463.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162737 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(C)cc3)n2)CC1
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INCHIAUX=JCHHANWEZJOXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224206
SCANS=12723
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427.144928	263.894043
429.158813	1790.55249
445.155212	168.507111
463.161377	555.257874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224207
PEPMASS=422.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DTXSID1048170 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1csc(-c2cc3c(ccc(OCc4ccccc4CC(=O)O)c3)o2)n1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224208
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224208
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376.170105	1124.081055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224209
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=KQOXLKOJHVFTRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224209
SCANS=12726
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382.135651	1127.740845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224210
PEPMASS=554.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZUJBBVJXXYRPFS-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224210
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224214
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7372988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCC(=O)N2CCN(Cc3ccccc3)CC2)cc(CNc2c(Cl)c(=O)[nH]nc2)cc1
INCHI=InChI=1S/C25H28ClN5O4/c1-34-21-8-7-19(14-27-20-15-28-29-25(33)24(20)26)13-22(21)35-17-23(32)31-11-9-30(10-12-31)16-18-5-3-2-4-6-18/h2-8,13,15H,9-12,14,16-17H2,1H3,(H2,27,29,33)
INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224214
SCANS=12731
42.034214	688.523071
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44.050709	486.034668
51.022873	124.430016
55.040855	415.50528
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56.062405	209.294174
65.03894	600.494446
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81.045044	894.86499
82.064735	242.005798
83.029427	115.291039
83.046516	243.156403
83.060364	47478.464844
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84.081894	472.503662
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100.076042	1013.720154
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177.055969	118.390587
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177.139862	526.603821
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187.087234	290.730133
187.123596	4558.268555
188.092148	186.599182
199.099716	167.518784
201.103058	1786.695923
204.100388	171.70816
214.109482	1323.919434
215.117874	11192.776367
216.125854	79652.328125
216.143753	1103.81311
220.094635	167.080994
221.125504	513.932983
222.113159	668.174622
228.113846	273.871643
229.099121	126.836327
230.104752	425.708344
231.111176	450.295776
232.097275	139.76088
244.121307	127.870529
247.144485	696.848267
248.127167	1784.652588
261.122406	925.673645
262.130737	4814.309082
321.159149	1220.273438
322.170013	325.346436
323.17392	1142.250366
324.172668	114.549385
325.196838	255.719299
335.176147	744.213989
341.188721	678.610779
353.187164	102228.523438
353.208984	3209.234375
353.74054	135.597244
498.190033	2777.752441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224215
PEPMASS=445.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=931409-24-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)
INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224215
SCANS=12732
39.023487	65.773178
41.038097	165.704437
43.017773	39.038315
43.054565	180.865829
44.013409	149.85376
44.049892	333.519287
55.018341	81.2071
55.056679	41.231525
56.049603	2803.664795
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58.071495	53.789539
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67.05426	401.969879
68.996933	117.879097
69.070091	1152.468994
72.080368	152.436081
77.038399	400.840576
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81.069901	268.508301
91.054031	12564.084961
91.064445	102.911919
91.531319	24.724148
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92.02552	11.523625
93.070374	470.123535
95.048882	638.276672
96.08165	42.66806
103.054329	1013.846802
104.049438	340.101227
105.033394	1593.718628
105.045547	16.472008
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106.064743	1004.033081
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111.043915	993.786743
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192.098755	40.845169
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194.072601	751.438049
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202.122849	5745.457031
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207.081116	562.739197
210.091019	983.670959
211.099243	3637.847656
211.109924	95.333351
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220.112442	98.504883
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224.106735	346.58313
235.125137	40.059132
235.147919	4102.338867
235.173096	62.245647
235.951889	38.912609
236.146484	66.619019
245.134308	167.722748
252.174942	100.326324
262.158081	503.259796
263.143188	313.473114
263.156128	24.793661
280.169189	8309.642578
280.189789	75.038582
281.16333	15.208872
281.185059	27.883041
281.272858	10.800136
445.248352	290.83313
445.283203	21.476585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224216
PEPMASS=476.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WR 243251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN=C1CC(c2c(Cl)cc(Cl)cc2)Cc2c1c(=O)c1c(ccc(Cl)c1)[nH]2
INCHI=InChI=1S/C24H24Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,31)
INCHIAUX=QPVVEWNCFBEZTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224216
SCANS=12733
70.065102	192.165588
72.080193	147.298996
99.091698	125.917465
109.101936	37.019066
158.976334	64.26754
167.085266	60.551567
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352.029175	25.180952
388.00589	610.110046
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390.021545	2846.916748
391.047852	51.126755
392.018738	1387.599854
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403.031189	18.609499
407.054138	37.925858
409.045776	41.446453
419.04718	1340.002441
421.045685	569.912292
433.072296	44.868443
435.056183	130.59494
458.095978	45.288414
460.094086	46.141499
476.09317	46.404457
476.108337	104.741249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224217
PEPMASS=438.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-14117 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)
INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224217
SCANS=12734
39.023708	70.512817
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43.017952	1126.71582
55.054424	566.322083
57.03447	37.235176
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189.526749	65.617844
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190.536102	18.821648
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190.847092	21.070358
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191.002731	15.367356
191.22821	16.477713
203.118805	29.452801
205.133087	324.8526
250.143768	34.112671
250.154831	358.559723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224218
PEPMASS=460.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-14117 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)
INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224218
SCANS=12735
460.255554	82.340332
460.258759	597.009644
461.285736	36.28352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224219
PEPMASS=488.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Wy 49051 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O
INCHI=InChI=1S/C28H33N5O3/c1-30-26-24(27(34)31(2)28(30)35)33(20-29-26)17-9-16-32-18-14-23(15-19-32)36-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23,25H,9,14-19H2,1-2H3
INCHIAUX=YNDYDETWRDHMLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224219
SCANS=12736
40.356369	48.931816
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302.164185	72.813545
304.177826	13.32896
308.197754	37.390457
489.27829	23.372223
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224220
PEPMASS=410.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-739 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)
INCHIAUX=YILJWHUIUCRKEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224220
SCANS=12737
51.022392	25.092093
77.038376	1244.403809
78.033119	45.380795
79.054283	772.83075
80.049225	1511.869019
91.053726	35.902946
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102.033142	73.435135
104.049347	199.776764
114.033455	65.621437
115.054985	74.775017
116.050354	94.840691
117.05645	117.411392
119.048775	96.928024
120.053589	115.215263
121.059402	61.264877
122.062134	42.896038
127.05159	73.798523
129.045105	481.325653
129.067764	62.527679
133.063202	1451.560791
140.050003	576.026917
147.079163	63.904736
151.053925	836.828552
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153.058044	95.921143
153.069321	1714.244751
154.064941	113.173294
154.069794	73.933907
155.083801	146.595108
163.054443	276.58078
164.046234	43.2113
164.059113	86.29641
165.06955	864.353821
166.06485	314.753265
167.073029	735.715393
168.068802	105.690201
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179.091232	41.459988
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180.080551	7455.587891
180.092072	214.760727
189.057297	38.957661
190.065353	2189.734863
191.062195	64.628876
192.068253	2360.17041
192.080475	3467.661377
192.08992	40.050919
194.018616	17.474493
196.075211	181.055374
205.069138	11.919409
205.075607	1661.519531
205.084427	90.372261
206.083481	3995.000732
206.095688	38.171158
207.034546	25.177013
207.091919	56403.988281
207.102859	13.090335
207.109985	531.190796
207.194153	27.352962
207.214355	26.968105
207.519684	21.87314
207.585449	17.70858
207.843826	23.169641
207.907043	23.319225
207.975403	22.554993
208.046173	22.375971
208.054993	11.343572
208.076111	54.988598
208.119171	65.595047
208.293762	20.98711
208.56514	18.271467
208.592926	11.686007
208.682617	10.65858
208.975128	28.623835
209.080032	44.023781
235.096436	44.582439
367.192017	1670.341309
367.218353	35.91354
381.197601	29.939438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224221
PEPMASS=460.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL425690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2
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INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224221
SCANS=12738
77.038765	46.197773
78.034187	73.595116
92.047394	38.492733
103.053566	33.817879
104.049026	538.28418
117.064766	59.294041
118.063705	47.926258
119.06076	58.274559
120.044243	99.025238
121.076172	18.803276
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130.064758	161.377838
131.059662	148.352341
142.064301	31.3127
143.059784	19.589933
146.069077	46.560635
156.056458	168.558899
158.060806	460.924683
159.057877	46.02919
167.060318	95.730858
170.068527	43.712517
173.081268	191.002121
184.060684	83.712585
184.066132	51.865734
185.081573	34.019753
194.070267	313.902985
197.070724	19.235109
209.083893	16.971142
210.067764	79.443039
218.093475	37.615444
222.0672	15.503872
237.078552	66.715607
260.07074	30.934917
260.107544	410.475525
261.073669	41.373829
270.0914	41.287693
276.096283	30.615288
276.102875	254.296951
285.112274	15.083501
287.094086	48.209515
288.101593	1924.630493
288.110992	150.795578
289.1091	104.067932
296.1026	40.551064
297.113434	1082.076172
298.105225	53.179104
312.123138	47.957729
313.109497	111.467361
314.113007	75.198769
315.123413	49.427624
339.113159	35.134315
340.0961	40.22702
340.105896	46.902058
340.119171	23782.123047
340.141418	120.079056
340.557922	22.653662
341.079254	40.227299
341.103058	21.299603
341.152161	39.371586
341.175568	31.217731
341.451233	11.912811
341.932343	13.230897
342.003784	20.497715
342.11615	24.546867
342.91449	10.188422
343.045074	13.765091
443.15448	24.496149
460.163574	48.380909
460.176605	97.195595
461.180756	45.043179
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224222
PEPMASS=532.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cobimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1
INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224222
SCANS=12739
42.034325	125.251015
43.017773	66.222412
44.049801	228.263855
55.054295	549.515015
56.050034	2074.92749
56.060413	25.003469
56.43956	26.017954
57.03373	57.397449
57.072372	69.477654
67.053963	461.064209
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72.043945	66.716209
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79.053749	180.411591
80.049332	400.161194
81.069992	41.488564
82.060272	109.016563
82.06514	677.516418
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84.04493	125.785179
84.067444	23.149042
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84.087227	73.965881
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126.091339	675.376526
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128.106445	620.62854
137.106537	155.048233
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138.113708	173.290695
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139.122559	1806.08374
140.106964	2720.412354
140.114548	112.466675
141.104401	84.24572
157.133194	4101.705078
183.113861	42.222645
201.038895	104.331192
221.043808	42.607067
229.033707	83.169495
248.054108	26.604414
248.924026	20.888407
248.946976	19.210346
249.039398	34071.960938
249.058105	206.690536
249.958954	15.732639
250.222351	20.573792
250.404648	22.889849
250.716324	21.176861
250.868362	22.275843
251.000061	26.691057
251.110703	15.719973
251.225037	18.344517
259.065796	68.880592
263.056366	96.558647
266.06488	104.962151
267.065216	75.872864
280.08136	92.056053
280.105896	10.582247
292.084015	59.059368
295.124084	73.293098
375.943817	4423.353516
405.164551	87.907646
416.967377	39.412292
484.04837	382.851929
497.033173	34.795059
514.060303	1463.778931
532.07019	2830.289795
533.0672	90.276573
533.086548	83.559639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224223
PEPMASS=387.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224223
SCANS=12740
51.045639	22.202028
77.038696	114.751396
101.0392	90.528664
102.044167	32.068829
103.054543	431.238129
115.054459	334.620422
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128.06189	1409.254639
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142.077118	71.748077
142.904541	27.267834
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143.086456	868.486328
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158.074295	80.092094
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159.054169	35.88578
159.079803	103.854401
159.627014	17.141781
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170.071716	172.369202
171.043396	40.027081
171.079987	6487.910645
171.092697	129.736633
181.080017	52.829414
189.102966	381.65094
213.079117	56.531952
228.099609	39.496758
230.117126	74.736786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224224
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224224
SCANS=12741
171.080002	36.981094
194.068253	28.984974
267.086395	67.534279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224225
PEPMASS=569.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linerixibat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1
INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)
INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224225
SCANS=12742
80.694275	11.0
107.08596	128.0
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113.023582	104.0
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224.124924	97.0
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382.408844	12.0
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440.195038	94.0
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457.111847	376.769714
465.218201	192.093018
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569.229065	332.778625
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570.797607	11.0
571.232971	111.0
574.744446	13.0
629.254333	87.0
902.34082	11.0
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1077.907715	20.0
1082.739624	11.0
1142.75415	11.0
1275.636963	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224226
PEPMASS=547.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linerixibat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1
INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)
INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224226
SCANS=12743
39.022915	45.386654
41.039143	52.310791
44.049412	60.405632
46.028454	27.767067
55.054745	83.995392
58.065262	497.975494
67.054085	29.487059
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104.049316	970.955688
105.033257	5226.347168
105.044502	37.926853
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121.064697	54.07122
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152.061234	63.541451
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154.064774	58.765671
154.076202	104.699692
155.072296	60.398499
155.088531	43.566517
156.07962	149.769669
160.060242	45.017097
165.068771	98.818443
166.074371	31.454004
167.072968	1121.660522
167.085892	199.279633
169.031464	53.918289
169.100677	231.92659
176.060562	36.546947
177.069992	209.77269
179.017426	27.994984
179.085327	1306.130005
179.103821	47.139332
180.092163	121.89843
181.088898	723.200378
182.094955	88.971298
182.099945	35.897079
192.080261	161.177277
193.06636	53.943024
193.08847	4656.79834
193.101883	32.589382
194.068619	28.42485
194.0896	62.151787
194.49852	35.296799
195.079971	32.413124
195.120544	31.702131
196.112259	7812.422363
196.122192	41.777596
196.128021	61.126766
197.041306	205.141815
197.095566	74.367844
198.101028	87.45755
199.042023	184.537827
199.057053	41.885422
206.072098	28.495895
206.094772	87.848488
207.078461	120.167519
208.088104	1360.569336
209.083832	1592.083496
209.095795	320.778748
212.037415	122.410172
223.100693	139.330872
223.377838	27.796043
224.106964	19873.589844
224.124924	50.622704
225.060394	28.198318
225.121964	34.386253
226.070175	99.460472
226.122513	53.37854
227.048721	36.173023
228.061142	44.484921
240.04982	39.81778
241.054428	40.553211
242.063812	34.187565
243.046875	124.328659
243.053848	32.586304
245.06282	144.667313
254.063263	128.828308
255.07077	800.713623
256.062988	65.911797
257.049194	29.272539
257.061188	31.631899
270.058807	166.013168
272.039093	48.148499
272.049652	850.236694
272.074066	1202.727661
272.083191	102.64032
273.057465	1169.77356
273.069275	30.626705
274.04895	49.728897
277.078918	57.444805
277.088226	70.59771
278.087708	57.271042
287.07016	28.233353
288.070007	73.183456
302.085815	75.167274
303.093231	1792.674805
304.117401	27.167753
305.091919	43.376915
316.099487	72.058319
324.124268	30.184429
330.115082	141.833527
336.232086	170.626587
336.236176	31.483086
354.134125	40.117802
356.091644	83.489861
369.179413	26.595114
370.18399	105.195831
374.104034	397.68457
382.184113	422.126526
383.167725	520.756775
383.18631	27.196939
400.19339	2439.10083
416.116943	117.620354
420.110443	201.215683
434.126068	1645.985229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224227
PEPMASS=333.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alphaxalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
INCHI=InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3
INCHIAUX=DUHUCHOQIDJXAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224227
SCANS=12744
39.023441	34.017513
43.018307	500.327423
55.054813	144.757431
67.053131	114.474945
69.069382	101.999916
71.049484	195.242188
77.039116	98.471481
79.054504	117.791565
81.069748	402.061157
85.064514	418.766479
91.05323	214.28241
93.069405	701.120911
95.084747	283.474335
97.067223	56.345135
105.069641	301.633423
107.08651	161.653351
119.085617	122.406609
121.101562	98.029274
123.115829	69.426888
129.073029	89.481308
131.08461	95.01738
133.10051	91.288429
135.116196	167.232651
137.097107	130.84552
142.077682	78.874886
145.100708	143.877563
147.117386	66.252838
149.132233	312.534393
157.100586	135.229599
159.07962	114.149246
159.117081	171.025391
161.131409	89.680801
171.117096	91.359634
175.111038	106.177628
177.128448	96.242332
183.117126	82.27726
185.134186	108.738785
188.118469	63.064339
197.134674	71.729744
209.130478	119.677895
213.163315	173.989517
215.142487	129.906128
215.181488	49.086044
223.146683	100.697815
227.180725	99.866508
233.156052	76.512794
239.178925	91.475723
255.209244	81.733154
257.186462	67.625877
271.205566	116.913544
297.221527	142.808945
315.231018	135.037094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224228
PEPMASS=429.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-05105679 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1
INCHI=InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)
INCHIAUX=BXNMZRPTQFVRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224228
SCANS=12745
51.024048	79.351692
65.03862	387.324036
77.038818	1237.768066
79.054214	676.571655
89.037415	220.989731
91.053871	1558.643188
95.05014	102.528198
97.043457	48.245895
101.037804	59.685135
102.04734	92.30574
103.053719	6125.469238
103.064087	69.451035
107.048569	824.774902
117.029938	46.275963
117.037178	100.526337
118.064697	403.785492
119.048935	3480.979736
120.058327	70.805321
121.045189	94.44297
123.060104	14019.833008
123.068161	202.64949
125.228683	44.132088
128.049103	7584.336426
128.988251	13.051697
129.045715	191.983795
130.040146	44.909889
130.064926	8207.063477
130.077209	183.554962
132.045639	153.330521
133.028427	70.447067
135.02684	159.783905
135.043564	17745.587891
135.053665	53.910141
135.059311	159.389908
146.059631	1145.558105
150.055145	622.344238
155.059387	193.626465
156.044144	5794.188965
158.025375	36.296886
158.059723	34407.1875
158.071869	245.54213
158.999268	58.014973
159.079254	55.48209
172.038803	206.552155
173.069016	278.504089
183.056778	140.46933
184.05899	48.53442
191.088837	121.676323
216.080597	89.599823
217.086426	81.560402
218.094421	63.105289
231.065994	222.593521
232.080444	206.251144
232.093079	68.263107
240.117645	132.637833
244.075653	287.018738
246.0923	976.219666
252.082092	150.315979
259.090149	74.912361
260.068939	506.192047
261.101044	394.446747
271.086853	140.008163
272.069672	108.357185
272.108093	4700.600586
272.120087	169.466751
273.753601	15.83268
287.082672	231.656601
289.096893	8032.640625
289.109406	183.634415
305.09137	1009.731567
307.107574	10695.513672
307.128418	131.418549
315.113953	57.650093
411.150909	339.982483
429.161438	2878.455566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224229
PEPMASS=502.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCIO-323 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc2c(C(=O)C(=O)N(C)C)cn(C)c2c1
INCHI=InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3
INCHIAUX=JBNWDYGOTHQHOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224229
SCANS=12746
268.080963	101.209862
502.212036	1717.968872
503.200226	80.888359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224230
PEPMASS=604.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR126768A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1
INCHI=InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3
INCHIAUX=UENRBNCNIZQNTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224230
SCANS=12747
65.038811	1328.881348
67.054413	732.613098
77.038536	3924.540771
78.045815	1154.082764
79.054977	188.145386
89.039001	171.669479
91.054123	11486.457031
92.049377	12566.859375
92.05909	641.12384
93.069649	696.232117
94.036774	169.856445
94.06501	26938.117188
94.077156	308.892548
95.048157	195.442108
95.084122	154.130585
105.044243	174.804489
106.041702	1571.61792
107.048393	147.600815
107.060349	957.836548
108.057236	460.324768
109.065887	206.627487
110.999367	194.188065
118.06472	234.309174
119.049515	2295.285889
119.06012	156.864883
120.053337	177.274063
121.064888	156799.015625
121.077995	7105.107422
121.158264	483.80954
121.167656	216.736465
121.383606	279.634613
121.390572	352.416077
123.080475	2641.189697
123.090942	175.336426
124.08654	203.200073
130.065598	418.105804
135.092056	3150.717773
136.051636	173.471573
136.092331	243.525909
136.099854	608.546997
137.106262	395.931396
138.994049	2836.810303
139.075409	7300.306152
140.99118	373.156311
149.070557	6234.841309
150.866943	153.930954
150.927338	177.125702
150.963745	178.686172
150.999863	235.135452
151.016891	323.640503
151.024994	198.953796
151.03363	150.713593
151.040771	391.452209
151.049957	422.060822
151.056335	484.515961
151.07579	990790.9375
151.090317	43613.78125
151.180725	1569.20874
151.189865	480.0672
151.423279	232.24617
151.431381	2286.127686
151.43927	1405.80603
164.025742	7092.669434
166.022873	1238.425781
183.043091	229.384857
194.038467	247.139343
202.065002	188.847504
203.072998	541.085388
204.080933	480.590118
230.059128	328.94754
238.042252	2378.351562
239.048096	544.553589
240.04039	596.802246
241.066559	216.023239
266.025177	303.26474
266.036591	6836.021973
268.032562	1415.786743
273.008942	154.400589
274.018311	648.053345
276.014893	189.947784
301.027893	177.027847
301.994751	178.933594
302.013611	1656.781616
302.024475	188.351288
303.016296	442.502533
304.012085	804.371094
309.076691	215.598526
329.061005	453.48175
331.05658	172.633743
332.024017	9860.507812
334.021149	5311.448242
345.055908	1411.098755
346.059753	812.699768
347.052277	713.015076
373.050568	1607.069214
374.055145	158.099884
375.047852	675.042969
395.055634	173.504166
402.137451	4691.887207
403.140381	1272.037109
404.133148	1152.629395
405.140961	175.786499
420.102966	382.110016
422.098602	207.484116
436.098175	1759.354858
437.099548	415.912964
438.098206	410.863647
438.113708	30466.382812
438.134064	486.155701
440.110504	16637.699219
466.109161	54329.980469
466.134491	1179.907227
467.13678	215.132523
468.106049	31321.322266
468.134399	246.049072
606.172852	179.884628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224231
PEPMASS=626.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR126768A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1
INCHI=InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3
INCHIAUX=UENRBNCNIZQNTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224231
SCANS=12748
83.049004	68.501015
121.063644	409.166168
123.042099	56.805229
151.075119	1497.494629
165.091003	69.869278
437.217896	51.966621
626.160156	968.807617
626.177429	130.334137
626.225586	39.008755
627.137329	99.462242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224232
PEPMASS=325.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYOCTAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
INCHI=InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)
INCHIAUX=XTOBSLUVJNOXGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224232
SCANS=12749
37.007088	160.636566
38.014946	153.255859
39.023613	726.387268
41.038754	1623.434448
43.017773	110.726082
43.053833	105.107185
53.038841	190.1306
55.054356	3920.234375
57.069401	78.315399
63.023808	115.839424
65.038429	2087.895752
67.054153	401.969238
69.069504	12475.894531
79.980209	293.174683
91.053909	35051.121094
91.066597	283.065704
91.62941	20.410679
93.070587	183.285828
109.064629	2248.947021
111.115799	551.820557
119.060165	3844.754395
155.015793	4878.337891
172.042969	983.363586
215.048706	71.744148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224233
PEPMASS=466.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224233
SCANS=12750
44.979504	1146.098999
77.037697	557.690979
79.054306	779.312622
81.034424	77.618271
89.037964	410.085419
91.053802	1641.693237
93.034927	105.845757
94.040047	40.782124
103.05394	179.582092
106.036659	107.503731
107.048836	952.302124
110.035149	235.078964
112.056572	88.393784
115.054123	419.638672
117.069366	1156.752686
118.041313	398.35614
119.049377	1535.781494
122.039864	733.170349
123.043915	1170.791382
123.051353	118.629181
125.996002	47.295353
127.000671	383.411377
127.054214	49.953079
128.06218	166.076447
129.069595	703.771179
131.049637	332.13147
133.028305	209.998734
133.060745	61.567844
134.042557	84.452866
135.043396	13251.266602
135.055252	115.680313
137.023087	928.047607
138.031143	1886.803589
139.00145	96.898682
142.010406	147.484268
142.040604	317.679993
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448.12146	131.432419
450.096252	150.487778
466.117737	83.842743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224234
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224234
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500.544006	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224235
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224235
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224236
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224237
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016224238
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332.020569	450.165314
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468.10498	1957.020264
END IONS

BEGIN IONS
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525.213623	2230.415771
543.224426	12743.648438
543.250488	88.411674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224240
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224240
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224241
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224242
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224242
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224243
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224243
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261.123016	355.658783
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323.174469	458.459991
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338.162415	106.799599
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342.192352	99.117775
353.186127	34745.511719
354.206696	100.807198
498.191803	663.255981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224244
PEPMASS=520.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7372988 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224244
SCANS=12761
86.06076	101.0
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906.020386	11.0
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1085.195923	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224245
PEPMASS=445.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=931409-24-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
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INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224245
SCANS=12762
39.022297	44.245533
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206.09404	93.647972
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207.07959	503.092163
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224.107285	307.438812
232.111191	41.106728
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236.158615	51.706642
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280.187378	24.198118
280.196442	70.160606
281.160675	21.116781
281.189301	76.274483
445.250305	203.374435
446.247894	63.177845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224246
PEPMASS=488.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Wy 49051 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O
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INCHIAUX=YNDYDETWRDHMLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224246
SCANS=12763
70.068024	65.444527
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488.267029	334.312531
489.266022	73.250099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224247
PEPMASS=460.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
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INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224247
SCANS=12764
211.114273	49.316994
272.13736	37.414726
460.257477	762.641724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224248
PEPMASS=438.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-14117 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
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INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224248
SCANS=12765
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250.155594	299.86441
251.157578	66.963852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224249
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224249
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95.048141	57.552475
95.085747	714.054932
96.080666	716.24292
96.088638	131.534332
98.060333	39.209282
98.096375	542.613403
105.070015	196.99231
107.072212	62.255806
108.081207	159.755295
110.088989	26.694012
110.096245	2313.46167
110.106331	52.142956
111.082542	143.935745
112.110245	421.923248
114.092476	83.573875
120.081383	118.741516
121.091896	67.473129
122.095901	3633.332275
122.108139	119.297646
123.08065	103.640579
124.07547	86.703873
126.090591	486.577515
127.125252	125.294884
128.106506	478.402344
137.107758	187.293839
138.095383	100.31675
139.098892	89.216431
139.122879	1623.496826
140.106964	2389.950439
157.133774	2224.625732
157.157639	48.625187
158.117691	115.836952
183.111801	43.717457
201.041595	42.628681
221.044571	118.570724
229.03038	61.733498
232.057709	61.98035
248.517181	71.486427
248.82103	16.92931
249.039688	25133.005859
249.053177	20.339891
249.05983	90.352669
250.058029	57.170921
250.185699	24.717531
250.246567	11.13781
250.686279	20.778976
250.832718	17.172058
251.449982	16.824009
254.1185	13.139297
266.066833	136.252686
277.058777	77.319313
278.065613	45.869228
348.145508	26.658955
359.948334	46.153763
375.944031	3133.746582
375.966095	18.856907
376.962067	34.145721
388.158386	44.575806
405.167603	76.832596
484.049072	288.053192
496.049805	67.492622
514.060425	1155.662964
514.093689	18.341747
515.04364	60.712021
515.053467	16.734013
532.071411	1960.064209
532.087646	72.994781
533.067566	100.464432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224250
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224250
SCANS=12767
151.038803	63.856224
171.080627	52.16235
193.077164	38.595478
267.088898	119.007256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224251
PEPMASS=387.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224251
SCANS=12768
43.017727	65.564575
55.018772	74.782631
77.038017	213.746719
103.05423	466.825958
115.054245	480.383423
116.049019	56.14687
116.071747	30.693325
117.056358	83.874382
127.05442	132.919464
128.049316	8909.538086
128.061951	1208.377441
128.716675	18.920183
129.057648	59.022858
129.070053	236.992981
130.033142	34.382946
130.064606	5412.628418
130.07692	212.431351
130.096161	33.134487
130.972366	16.495882
131.061157	41.491982
141.069839	33.511089
142.064255	578.37439
143.052094	84.991417
143.061493	56.393497
143.072525	29600.851562
143.085464	1016.868164
143.098419	37.300678
143.733322	28.548674
144.004776	55.128853
144.011871	14.211346
144.054337	60.14809
144.06575	85.280212
144.095139	43.142124
144.224197	18.421631
144.263916	28.394005
144.398468	41.077045
144.561264	21.471048
145.062515	39.916885
146.060196	1535.607056
146.070328	115.253273
146.924866	14.974296
152.061157	206.373489
153.069763	1198.76355
156.041672	78.198662
157.998337	48.78207
158.005814	19.490074
158.059677	26795.740234
158.072495	180.16333
158.080109	82.778442
158.207886	12.610229
158.605515	11.381594
158.968002	27.693483
159.012024	37.706501
159.038269	16.855238
159.053818	73.152611
159.151062	19.753668
159.21756	28.620686
171.080231	5934.757324
171.094803	23.27121
172.073746	35.737171
181.074997	85.429718
189.101013	279.41684
189.108017	66.781754
213.079193	60.375111
228.102219	67.073509
230.117416	18.493885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224252
PEPMASS=547.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linerixibat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1
INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)
INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224252
SCANS=12769
39.02309	46.971699
41.039028	92.706474
55.054272	52.913815
58.064491	284.606934
58.071739	54.541706
65.038139	62.488171
69.069183	915.096741
70.994926	34.807877
77.038147	313.670776
85.027725	85.32135
86.095642	173.837204
88.037971	68.539795
91.054199	578.038269
93.069427	528.542908
104.048912	483.530853
105.033295	4438.949707
105.046875	28.827465
113.023216	123.827827
114.12738	527.127747
114.133469	34.290192
115.053276	284.141022
116.049126	603.476562
118.065842	133.679092
123.025551	90.100685
123.043953	64.252892
128.143173	1175.029785
129.070343	223.440598
129.083679	33.090649
136.049698	39.729015
139.020615	68.454727
141.068649	85.062286
143.085266	50.804928
146.059128	142.707657
148.050583	34.874367
152.061035	135.700699
154.062851	52.399277
154.075623	118.126823
155.067474	57.855156
164.07132	25.291164
165.06987	66.464203
166.074844	172.168854
167.072754	1020.915894
167.079727	54.128819
167.084808	310.413483
167.093369	27.749367
168.08786	138.691254
168.097458	42.714836
169.03598	46.503208
169.100403	172.282013
177.070312	154.939789
178.080032	108.530273
179.073685	83.647675
179.08548	903.902771
180.080292	265.021545
181.088699	742.109314
181.102814	39.024521
184.034912	30.086531
185.042816	32.083302
193.06636	78.036758
193.088531	3193.590576
193.099075	32.265873
193.107437	42.723972
194.082489	36.477806
194.095871	3425.924316
194.109253	95.133659
196.103516	41.031147
196.111847	4873.512207
196.677658	29.33783
197.041275	95.775185
197.095993	50.399216
197.107346	49.712154
198.100601	58.417377
199.041809	125.388161
206.095459	75.26078
207.077866	109.611069
208.087433	889.519897
209.082977	1270.025024
209.093109	388.264435
209.100815	33.99831
212.037354	176.018295
223.1017	90.988487
224.097778	43.208542
224.106979	13880.520508
224.123108	145.121552
224.14415	32.964962
226.069489	67.717361
227.054367	81.917923
229.067673	58.035568
240.047043	31.713146
242.060608	44.404278
243.049194	79.773476
243.067459	37.257782
245.063904	84.619812
254.062424	127.425339
255.069839	453.55603
256.066772	32.155422
270.058228	66.230118
271.064453	100.230217
272.048981	628.907288
272.05661	103.507599
272.073608	838.164124
273.057404	838.786072
273.070068	55.217327
273.08783	35.116951
274.051086	38.203938
277.085724	30.365036
303.092377	1096.452515
303.102692	83.125778
304.082886	27.461218
305.092255	78.973648
316.102997	29.848934
330.119232	46.610989
331.116669	33.54612
336.229858	79.927498
356.098969	36.83131
360.089325	33.071331
370.182526	45.657036
374.095276	110.845131
374.10495	201.191971
375.112122	24.355879
382.182404	334.506104
383.154816	28.799902
383.169922	490.829254
384.164124	69.483696
400.194519	1638.989014
400.219879	48.387768
401.190552	94.663536
416.116425	129.214691
420.112122	241.869232
434.128326	1233.502441
435.108978	32.360668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224253
PEPMASS=569.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linerixibat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1
INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)
INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224253
SCANS=12770
109.02639	73.0
121.062096	80.0
121.100113	75.0
153.050476	102.0
164.918564	127.0
197.131241	106.0
207.41452	24.0
209.093994	64.0
288.078613	288.0
320.198639	55.0
325.076294	52.0
326.082367	231.0
326.093689	114.0
330.076447	87.0
352.089355	96.0
354.598816	28.0
359.215668	62.0
380.140625	86.0
393.154266	95.0
397.184967	89.0
398.1026	83.0
402.089233	57.0
423.176025	65.0
439.202606	380.06543
440.080841	121.0
440.222534	42.0
456.105469	369.333344
456.117615	207.666672
457.119049	873.0
459.967194	11.0
465.221802	234.0
467.152954	70.0
468.083527	31.0
491.200134	50.0
494.837402	63.0
515.137573	93.0
541.210938	93.0
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569.230713	397.971954
570.213318	56.0
572.229126	95.0
615.241455	80.0
732.829102	104.0
1043.448486	11.0
1275.78772	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224254
PEPMASS=429.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-05105679 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1
INCHI=InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)
INCHIAUX=BXNMZRPTQFVRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224254
SCANS=12771
91.054939	105.716553
103.054779	417.716827
107.048485	168.715973
119.049004	208.805359
123.061516	1280.442017
128.04866	735.147034
130.065857	388.735138
135.044495	1415.881592
144.04631	80.49279
156.042969	420.579102
158.059799	2793.766357
272.107727	588.445801
289.097107	537.70929
307.107849	621.14209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224255
PEPMASS=325.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYOCTAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
INCHI=InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)
INCHIAUX=XTOBSLUVJNOXGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224255
SCANS=12772
37.006283	90.674576
39.022167	815.673645
39.025703	128.357117
41.038109	1134.625
55.053638	2985.697754
55.062496	27.961838
65.038368	746.56189
69.069321	6617.378418
69.074875	77.55188
69.929626	114.729347
79.980042	297.474762
91.045479	217.325745
91.053612	20337.357422
91.063293	290.322723
93.06926	101.599472
109.064232	1254.978882
111.115509	387.648773
119.059715	2623.219238
155.015915	3207.915039
155.022079	38.30603
172.042648	667.559509
215.04953	228.662048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224256
PEPMASS=466.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224256
SCANS=12773
44.978836	925.837708
46.973949	62.796761
55.016876	299.855835
77.037979	169.107468
79.053581	603.787048
81.033546	105.990456
89.038124	210.333649
91.053635	923.639587
92.026718	80.032501
93.033295	64.237099
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105.03344	162.988388
105.070076	74.36203
107.012726	69.411949
107.049057	597.660828
109.02877	100.565956
110.035332	175.071457
115.054367	347.366302
117.069366	967.601624
118.041252	511.068451
119.048767	1087.417603
121.027115	44.550346
122.038567	359.418091
123.042862	908.662048
125.994034	73.448837
127.054932	73.171196
128.061981	224.943054
129.069626	441.131683
131.047272	323.777283
133.029327	312.411835
135.043915	11311.807617
137.023163	335.785431
138.030731	1528.155029
139.002014	267.481873
143.049164	609.222473
145.064331	434.099152
146.035309	325.763428
147.043777	4004.476562
154.0121	1633.901001
157.064728	59.618008
159.04335	376.044312
161.060181	293.383636
165.054962	55.464394
165.071167	188.6996
166.011765	19821.607422
166.026566	243.980255
166.037323	56.932503
167.009384	213.634598
167.039688	175.19017
168.006973	326.687439
169.064957	34.175262
173.058701	1469.292847
179.084869	225.024628
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194.07579	49.426575
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207.078506	75.766884
208.088684	124.417862
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219.08136	143.367798
221.096481	119.663887
230.04451	97.937225
232.088745	36.635788
234.068817	69.491425
235.075409	392.341644
236.080505	552.69342
242.046921	71.154388
246.064621	91.795288
247.073959	108.427742
249.092636	453.915436
253.047729	100.74527
253.085602	204.715454
256.022034	281.280182
259.075165	85.392075
260.054718	207.963684
262.093719	85.03904
262.102264	117.332428
263.058014	50.633709
263.069824	1985.365356
263.087006	34.919582
268.073486	66.57119
270.035614	86.910172
271.041473	149.511444
274.035614	69.587814
275.032654	52.046173
276.049042	115.718452
277.085602	474.739929
278.086548	57.138615
281.0802	2220.361572
282.037933	129.856827
282.088562	2822.334229
282.106323	56.002052
283.098358	87.574997
285.024414	44.58147
286.030334	128.877945
288.049438	3526.249756
289.047882	364.510284
294.036011	129.701462
295.048004	181.967682
295.097137	756.358032
298.034821	168.844299
299.091827	124.152534
300.048584	977.110291
300.099213	1473.725098
301.057037	1358.164673
302.029053	52.205772
302.042603	63.080627
305.081451	44.404686
311.039429	799.667786
312.048218	3072.136719
312.071198	79.995071
313.056793	3615.4021
313.072266	60.608795
315.050232	167.399094
326.06955	72.979111
358.070557	52.634335
370.119049	63.368382
374.095551	64.858665
375.105957	84.465309
376.080688	54.51178
384.083862	101.043373
387.06958	76.705185
397.111053	143.955353
402.096588	1922.225586
412.07608	178.413116
414.113922	47.243843
420.070374	60.684227
420.108032	472.415863
422.070557	34.563305
430.089935	6906.932129
430.123077	43.919243
448.067078	51.833275
448.101166	7636.772949
466.115295	98.00769
467.111694	110.984688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224257
PEPMASS=474.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lixivaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1
INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224257
SCANS=12774
77.038727	255.797333
80.049034	1245.213501
83.028999	163.479645
99.000175	66.082573
104.048813	202.49147
109.044289	9441.02832
109.055908	51.64333
125.040192	277.171875
127.055527	284.748993
132.012924	95.047523
132.044235	10991.267578
132.059845	28.322094
136.055817	161.589752
137.026901	103.42334
137.039459	59665.699219
137.052841	1122.714844
137.378189	15.355086
137.886292	50.229797
137.922302	19.937784
137.976746	48.600906
138.013351	26.294411
138.270706	15.151214
154.989517	2810.094482
156.985825	757.768433
168.080414	309.289398
183.092453	669.511841
290.017792	70.730911
290.038116	16280.483398
290.056488	109.824577
292.051331	356.479553
396.096436	61.078243
456.127533	115.455536
474.141266	82.902946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224258
PEPMASS=496.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lixivaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1
INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224258
SCANS=12775
121.093201	118.0
125.020157	109.0
496.323364	39.0
687.135681	11.0
797.58429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224260
PEPMASS=476.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WR 243251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN=C1CC(c2c(Cl)cc(Cl)cc2)Cc2c1c(=O)c1c(ccc(Cl)c1)[nH]2
INCHI=InChI=1S/C24H24Cl3N3O/c1-30(2)9-3-8-28-21-10-14(17-6-4-16(26)13-19(17)27)11-22-23(21)24(31)18-12-15(25)5-7-20(18)29-22/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,31)
INCHIAUX=QPVVEWNCFBEZTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224260
SCANS=12777
72.080383	151.846207
158.975372	79.46521
388.009216	175.222839
390.021149	1254.093384
392.017456	539.15802
419.045715	541.288818
421.043823	331.253448
476.103149	34.071381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224261
PEPMASS=410.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-739 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(nccc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)
INCHIAUX=YILJWHUIUCRKEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224261
SCANS=12778
51.024368	14.992147
53.038441	65.567215
77.039261	813.478638
79.054466	786.214111
80.049721	887.356506
104.050255	133.068665
105.044197	53.89666
115.054474	81.655251
117.058571	20.143393
120.046028	61.964581
120.055656	67.534973
122.058464	67.328575
129.044937	407.918518
133.063553	881.717712
140.049286	363.747681
140.061905	31.177191
151.055893	325.424255
152.061249	701.177856
153.055115	79.83799
153.062775	40.714699
153.069199	964.182922
155.084625	96.218147
163.05484	141.36972
165.056213	61.320904
165.069717	724.93335
166.067032	168.084824
166.094162	22.318752
168.067413	113.599159
176.118515	8125.64502
176.137207	46.891113
177.057968	88.89975
177.117142	84.139687
178.064667	903.571655
178.077301	740.6875
178.086945	19.172564
179.060455	203.066376
180.080902	5832.319336
180.090363	13.975409
180.104294	80.859329
181.075363	326.612885
190.065948	1517.971802
192.069061	1450.039307
192.08075	2066.961426
193.075607	58.620045
193.658401	21.382627
196.075974	143.642319
197.079803	25.428947
205.075943	1199.820312
206.046921	57.355797
206.084244	2973.07251
206.980423	40.518806
207.070847	12.939601
207.091736	41572.640625
207.108566	268.417053
207.509293	17.923729
207.517258	44.158848
207.914246	27.134838
208.085098	48.361477
208.358643	21.937435
208.40686	34.69878
208.556	13.683465
209.080688	47.680672
209.092194	78.026306
212.415039	15.896003
235.098358	97.071671
236.100952	52.352917
367.191498	1391.018188
382.204956	69.863914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224262
PEPMASS=604.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR126768A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(Cc1cnccc1)C(=O)c1cc(C2(C)C(=O)N(Cc3c(OC)cc(OC)cc3)c3c2cc(Cl)cc3)c(Cl)cc1
INCHI=InChI=1S/C33H31Cl2N3O4/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4/h6-18H,5,19-20H2,1-4H3
INCHIAUX=UENRBNCNIZQNTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224262
SCANS=12779
65.038132	93.231155
77.038918	398.072113
78.046989	69.321754
91.054504	1302.206299
92.050011	1649.180054
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92.704498	11.216908
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106.04187	104.6157
107.05928	54.854481
109.063171	28.49795
119.049416	124.697914
121.064766	10878.888672
121.073456	124.617104
122.082657	83.00766
122.097343	14.261135
122.259338	11.429788
123.079788	156.796631
135.090988	280.303925
137.057587	17.970194
138.994522	63.227936
139.074585	562.946655
139.079971	74.897514
149.071182	241.426819
151.052536	17.426016
151.075485	44387.511719
151.086273	11.320408
151.091095	256.701385
151.166656	22.906807
151.511856	29.722366
151.839691	29.191898
151.865189	27.148186
151.987152	10.689478
152.032745	21.347795
152.088394	48.127934
152.379135	10.068853
152.67421	25.180912
152.846756	27.426165
164.026871	202.621887
203.066483	40.91378
266.038513	359.970062
274.013824	31.898624
302.011444	71.142845
332.01239	44.4165
332.02356	1010.94635
332.029388	41.325397
332.042389	31.692892
334.010437	37.679462
334.020569	448.157654
336.014496	44.411888
345.055176	223.771362
366.159485	83.345062
373.050507	19.943888
375.04953	114.834251
402.137329	441.587433
420.104736	54.852329
436.097015	59.399826
437.096161	25.019892
438.113037	2007.794312
440.110809	1788.114014
440.152344	31.519672
466.108124	3368.869873
466.137238	15.039661
467.135956	51.253368
467.409821	18.990822
468.106476	2832.469238
468.12796	104.243919
470.074158	21.449919
604.181335	25.691031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224263
PEPMASS=575.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CV-159 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2n[nH]c(-c3ccccc3)c2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C31H34N4O7/c1-20-27(30(36)40-3)29(23-14-11-15-24(18-23)35(38)39)28(21(2)32-20)31(37)42-17-10-5-4-9-16-41-26-19-25(33-34-26)22-12-7-6-8-13-22/h6-8,11-15,18-19,29,32H,4-5,9-10,16-17H2,1-3H3,(H,33,34)
INCHIAUX=OOKHXFXYNBTHHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224263
SCANS=12780
41.039589	67.444954
42.035667	148.223419
55.054607	3543.324951
59.012314	82.029732
67.017647	1142.528931
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80.049667	84.389229
83.085571	676.041138
84.044998	147.085403
91.05574	245.130127
92.049225	48.638805
99.044693	198.714783
103.052811	76.351845
104.049652	202.40802
106.064842	412.986359
106.070885	61.368061
116.049309	267.718445
118.065208	1622.503906
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128.063614	22.769653
131.050461	131.124008
133.073547	154.335602
135.062027	80.424484
140.069702	438.697205
143.048462	76.39595
143.058578	115.881775
144.044601	588.609436
146.061447	43.901531
150.018051	56.418953
156.053055	36.26239
160.857773	54.505768
161.045593	116.239365
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161.084305	365.391541
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315.097748	37424.074219
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315.434052	20.373039
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316.893982	14.931242
317.020203	13.854455
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317.621033	37.207638
317.998016	20.875059
325.132019	75.313431
336.161835	133.344696
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351.136475	68.172096
365.148315	153.640808
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367.132782	682.390625
383.161072	2413.400635
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443.134888	91.450867
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494.200165	76.460533
494.213318	71.919785
495.214478	677.489075
496.208099	67.286736
497.229309	92.952034
525.213318	761.131958
525.2229	21.98151
526.199951	47.430714
543.224304	5303.750488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224264
PEPMASS=382.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pleconaril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)c1
INCHI=InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
INCHIAUX=KQOXLKOJHVFTRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224264
SCANS=12781
42.033928	711.530151
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146.060074	109.860519
161.070114	513.078674
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183.097076	115.772102
189.065262	349.571747
241.061066	159.218094
258.062744	257.648346
382.137573	117.302612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224265
PEPMASS=554.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016224265
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536.370728	48.38575
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554.3526	212.454453
554.378113	12618.831055
554.405579	156.908142
554.551025	20.183258
555.312927	45.229778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224266
PEPMASS=526.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOUZPXZGMZUQQS-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016224266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224266
SCANS=12783
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508.266266	1781.54248
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526.277344	25013.34375
526.606995	33.438915
527.379578	43.185471
529.042664	35.742115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224267
PEPMASS=498.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224267
SCANS=12784
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224268
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=QYWHYLNYDQJLNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224268
SCANS=12785
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224269
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
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INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224269
SCANS=12786
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445.264709	36.576782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224270
PEPMASS=488.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Wy 49051 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)n(C)c1=O
INCHI=InChI=1S/C28H33N5O3/c1-30-26-24(27(34)31(2)28(30)35)33(20-29-26)17-9-16-32-18-14-23(15-19-32)36-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,20,23,25H,9,14-19H2,1-2H3
INCHIAUX=YNDYDETWRDHMLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224270
SCANS=12787
69.045143	49.075493
70.065178	94.697868
81.045021	81.141182
136.08812	221.976669
140.108521	75.070847
141.070511	151.264587
151.054199	339.951111
152.062454	4926.156738
152.072922	40.182224
152.079758	82.922882
164.083725	65.694893
165.06955	4765.54248
165.078934	31.25901
167.039429	49.022186
167.063797	22.945618
167.073639	130.022964
167.08548	75457.804688
167.093582	41.220455
167.101074	729.337769
167.460251	62.619503
167.467331	45.98941
167.687088	25.409668
167.725723	14.024763
167.806046	40.614243
167.944473	10.950535
168.058197	13.255144
168.120392	15.862132
168.167313	18.833693
168.203888	21.990416
168.315948	10.057858
168.801315	26.582081
169.237503	16.490891
177.113861	86.426979
193.072937	81.574432
221.103622	1087.482178
302.162354	105.581245
308.20224	47.681061
488.265381	172.141312
488.284119	41.115463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224271
PEPMASS=460.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL425690 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ncc(-c3ccccn3)cn1)C2
INCHI=InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)
INCHIAUX=WQUZPRFCWILZJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224271
SCANS=12788
78.034431	159.383408
104.049942	467.309509
119.060097	64.285248
129.046066	113.735916
130.065079	172.748505
146.072144	133.952194
156.055023	190.489853
158.061401	277.266144
167.084106	102.775574
194.071884	264.135223
245.085571	25.76532
260.108521	293.944458
276.100128	50.364025
288.092651	141.157715
288.100647	839.349976
297.112122	385.446472
313.108063	67.294891
340.119232	12542.849609
340.137848	81.71347
340.150757	56.58984
341.400696	30.163576
341.444214	30.582247
460.175964	163.188354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224272
PEPMASS=438.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-14117 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)
INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224272
SCANS=12789
41.038834	125.0
43.018433	717.458862
55.054298	222.0
59.598927	102.0
67.054787	147.0
69.033424	167.0
69.0709	129.0
69.08004	143.0
70.065178	127.0
81.070473	69.0
94.67746	97.0
119.072304	78.0
119.085663	1258.0
119.092873	112.0
120.647354	24.0
123.081589	109.0
129.064713	90.0
131.087051	155.0
133.099731	219.0
135.080521	791.0
136.546387	47.0
141.070526	85.0
143.086761	78.0
145.0681	102.0
145.103287	182.0
147.078766	614.585205
147.101181	128.0
147.114685	219.0
156.091217	146.672043
156.097977	282.327942
156.842789	24.0
159.080963	635.0
159.091202	113.0
161.097244	720.524536
161.130188	114.0
161.136169	94.0
167.091522	91.0
170.1548	45.0
171.117004	126.0
173.092957	129.0
174.104111	2127.567139
174.198135	49.0
175.121811	12.0
187.11441	180.0
188.855347	55.0
189.075577	30.0
189.12738	16795.878906
189.144684	12.0
189.246216	20.0
189.308884	43.0
189.676422	28.0
189.782425	14.0
190.068146	51.0
190.102783	12.0
190.112106	175.0
190.146103	76.0
190.627197	13.0
192.100266	36.0
193.736359	12.0
194.154129	37.0
205.135147	190.0
306.322449	63.0
1222.881348	11.0
1295.481934	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224273
PEPMASS=460.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-14117 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(N2CCN(CC(=O)NC3c4c(CC3(C)C)c(C)cc(C)c4O)CC2)c1
INCHI=InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)
INCHIAUX=LYAUICDWKQJAGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224273
SCANS=12790
109.099915	28.120468
174.101822	15.254787
189.124481	96.239204
211.109818	48.492344
460.244141	43.572468
460.258698	981.894836
460.283081	48.375725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224274
PEPMASS=532.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cobimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1
INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224274
SCANS=12791
56.050156	360.0
56.0569	118.0
57.070377	106.0
67.053497	100.0
80.048454	115.0
80.052673	92.0
84.065933	140.0
84.080597	3471.0
84.08754	118.0
84.100502	12.0
93.071518	222.0
96.042458	87.0
105.070992	105.0
108.083511	129.0
110.093742	451.0
112.111	154.0
112.687134	42.0
122.09861	155.0
126.983757	41.0
135.469376	72.0
139.101944	91.0
139.123779	320.0
140.108276	692.0
157.134308	389.0
187.164825	41.0
235.064835	87.0
249.038239	4122.904785
250.945068	63.0
251.049576	87.0
254.122299	63.0
266.066986	87.0
282.903168	95.0
300.871185	68.0
305.866302	73.0
330.892883	11.0
375.929504	120.0
375.942505	564.905029
514.058838	217.945175
532.070007	769.0
573.022339	11.0
863.515747	11.0
1083.929321	32.0
1144.369385	11.0
1275.390625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224275
PEPMASS=409.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224275
SCANS=12792
151.040283	28.879063
171.079453	36.540897
180.042252	26.956148
193.075073	71.740707
267.085999	204.902603
409.152557	31.289661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224276
PEPMASS=387.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9507030 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)N(C)O)c1cc2c(cc1)cc(OCc1nc3ccccc3cc1)cc2
INCHI=InChI=1S/C24H22N2O3/c1-16(24(27)26(2)28)18-7-8-20-14-22(12-10-19(20)13-18)29-15-21-11-9-17-5-3-4-6-23(17)25-21/h3-14,16,28H,15H2,1-2H3
INCHIAUX=CRZOULSHONUWGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224276
SCANS=12793
55.018097	265.324219
56.05019	75.511101
77.038589	405.270264
101.040054	143.79274
103.053833	412.845551
115.053719	567.010986
117.069283	82.692924
127.054642	192.490982
127.968491	90.509384
128.049591	10715.922852
128.062363	1157.893188
130.043793	23.45171
130.065247	7238.966309
130.076477	88.999397
141.070129	121.769539
142.065735	399.628754
143.073196	37507.023438
143.086456	1072.528564
143.174423	11.065334
144.035751	14.851665
144.057816	92.818314
145.06398	185.546051
146.060043	2618.778076
151.05336	87.116333
152.063141	290.147308
153.069794	1389.158691
158.060318	36890.246094
158.069138	115.66922
158.075027	182.377792
158.083801	41.180515
158.150452	26.519909
158.746689	24.133339
159.344284	27.681803
160.078445	70.77478
160.112473	48.562023
160.178635	30.867441
160.929535	23.732721
170.070816	79.645042
171.069061	84.912338
171.080444	7393.018066
171.095276	47.071453
189.100296	395.440277
200.104431	52.989754
228.104919	111.590698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224278
PEPMASS=547.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linerixibat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CC)CS(=O)(=O)c2c(cc(OC)c(CNC(CC(=O)O)CC(=O)O)c2)C(c2ccccc2)N1
INCHI=InChI=1S/C28H38N2O7S/c1-4-6-12-28(5-2)18-38(35,36)24-13-20(17-29-21(14-25(31)32)15-26(33)34)23(37-3)16-22(24)27(30-28)19-10-8-7-9-11-19/h7-11,13,16,21,27,29-30H,4-6,12,14-15,17-18H2,1-3H3,(H,31,32)(H,33,34)
INCHIAUX=CZGVOBIGEBDYTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224278
SCANS=12795
55.055248	132.079041
58.065529	106.498283
69.069809	439.335724
70.028374	42.76165
71.014145	45.781525
77.039574	183.647537
79.054985	40.073658
80.049484	59.428513
85.029182	62.747463
91.053978	444.058868
93.069435	185.977325
93.07737	33.281078
95.048553	33.813087
104.050026	428.625763
105.033501	2626.093994
105.892693	10.492487
113.022964	163.261932
114.127686	399.691315
115.054718	79.231888
116.049248	314.44812
116.062782	26.839146
118.066277	130.396072
123.025841	29.459389
128.035233	26.219263
128.14386	536.55188
129.070129	169.914154
141.03508	17.860249
141.06926	34.237167
146.059937	119.224136
153.067566	35.804298
154.063873	40.125858
154.07692	15.237517
155.089233	38.445942
165.068359	85.105377
167.073456	594.111023
167.085312	165.777893
167.098846	16.493328
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177.068848	35.275066
178.072342	57.651314
178.079376	135.8078
179.078354	13.863083
179.084854	622.356812
179.094971	62.43631
180.07988	148.941833
181.089203	395.297852
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192.082275	57.606087
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193.08873	1765.77771
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194.096161	2278.294434
195.081909	25.74135
196.112045	3916.750244
197.042801	166.989487
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224.106873	9676.773438
224.11615	28.190701
224.125183	50.205894
224.132004	31.102139
224.678925	16.114166
224.943283	12.230914
225.057388	17.99576
225.923203	15.311067
226.05069	21.193714
226.064301	47.842335
226.097931	37.113255
226.197647	19.892056
227.052032	16.734224
240.048279	77.166901
242.063248	45.551552
243.046158	31.91918
245.058533	27.514242
245.066666	52.350357
254.062988	77.509125
255.072617	397.689758
270.057373	67.692024
272.0495	490.35379
272.054077	27.830334
272.07373	572.368652
288.067261	25.023506
303.083008	57.493465
303.09201	1060.259888
304.081818	38.621487
336.233246	65.903702
356.09552	58.601368
369.178436	13.502914
370.178589	39.255039
374.105469	229.061569
382.183807	143.32872
383.166016	153.985153
383.178253	91.090309
384.164734	38.256134
400.178162	16.15136
400.194763	1148.299561
401.187103	16.025818
401.203705	44.531116
402.18689	11.461972
416.118835	35.940872
420.106201	34.283886
420.111877	156.102615
434.115997	42.71936
434.127075	673.414307
435.141266	15.726207
436.140808	18.222792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224280
PEPMASS=429.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-05105679 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(c1ccc(F)cc1)N(Cc1cc(C(=O)O)ccc1)C(=O)c1cc2ccccc2nc1
INCHI=InChI=1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)
INCHIAUX=BXNMZRPTQFVRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224280
SCANS=12797
65.03891	82.662193
66.507187	26.03562
77.038971	998.261536
79.054291	648.780212
89.038574	143.150253
91.054214	1754.826416
91.062408	36.438618
95.048759	38.367424
97.043983	46.221016
99.571564	23.36854
101.041016	38.503033
102.046196	114.012871
103.046822	53.589588
103.054176	5430.214355
103.059914	65.981766
103.066505	46.79686
104.052559	29.956593
104.063431	51.537815
105.032356	29.725094
107.048744	656.619629
114.262451	33.165199
116.050522	40.326691
117.033707	96.710815
117.05793	47.296238
118.037994	23.119223
118.065521	618.982666
119.049309	2464.980957
121.044411	29.484507
123.04229	76.582512
123.060501	13829.503906
123.070839	132.960464
123.077263	53.459507
128.02179	27.527657
128.04953	5786.305176
128.056808	68.21286
128.071106	62.357517
129.047302	60.225136
129.071381	62.359695
130.046539	31.530584
130.054642	50.640995
130.065125	7318.972168
130.075165	133.63768
130.080307	41.901718
132.041809	56.093887
135.033936	51.907589
135.043884	17461.75
135.052902	51.037388
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136.038483	41.126686
138.070755	93.247581
144.044357	113.447014
146.059906	974.589355
146.066788	39.675983
150.054062	637.616211
155.06134	175.110886
156.044449	4736.725098
156.054932	47.130432
157.076065	72.416573
157.931686	24.316069
158.060272	32171.28125
158.074844	247.870255
158.082642	56.568157
159.219864	21.493687
172.039001	73.806221
173.035126	34.221478
173.074295	118.105927
183.055801	270.634033
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216.07103	31.253708
216.079773	93.773186
217.088577	55.215988
218.095566	113.765106
228.081543	44.430157
231.065384	91.892502
231.089554	42.27895
232.075058	195.165024
233.10759	26.934643
240.118149	62.819046
243.088303	27.628439
244.076462	123.869888
246.09111	814.963867
252.083801	44.76363
252.120789	27.362013
259.086548	88.575203
260.070404	492.172302
260.092621	53.512669
260.098358	31.453465
260.10733	24.179657
261.103088	467.501617
265.103424	31.131376
271.08783	44.727356
272.067444	49.408581
272.071899	35.685345
272.09494	86.10305
272.108246	4259.129395
278.100128	63.396351
279.092316	70.222519
287.072327	34.298706
287.083679	264.095642
288.077911	21.357912
289.096893	6974.794434
289.114044	53.070835
289.118408	24.812965
290.079163	26.28817
290.093719	96.452438
290.116974	44.422661
293.105408	78.056656
305.079681	65.776695
305.092133	821.273804
305.111389	25.78376
307.084351	27.8969
307.093079	42.347855
307.107727	10262.766602
307.119843	111.478859
307.127319	64.060776
308.101868	46.202976
308.12384	43.603954
315.114624	78.619843
383.155029	19.904083
411.132721	33.873745
411.151581	434.902222
429.140106	51.624844
429.161316	2619.914551
430.151917	55.51437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224281
PEPMASS=502.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCIO-323 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)cc2c(C(=O)C(=O)N(C)C)cn(C)c2c1
INCHI=InChI=1S/C27H30FN3O4/c1-29(2)27(34)25(32)22-16-30(3)23-15-24(35-4)21(14-20(22)23)26(33)31-11-9-18(10-12-31)13-17-5-7-19(28)8-6-17/h5-8,14-16,18H,9-13H2,1-4H3
INCHIAUX=JBNWDYGOTHQHOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224281
SCANS=12798
268.080933	78.245094
470.185974	19.692429
502.210663	1588.357422
502.234558	69.38076
503.240509	31.332439
503.252869	13.205558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224282
PEPMASS=325.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYOCTAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
INCHI=InChI=1S/C16H24N2O3S/c1-13-9-11-15(12-10-13)22(20,21)18-16(19)17-14-7-5-3-2-4-6-8-14/h9-12,14H,2-8H2,1H3,(H2,17,18,19)
INCHIAUX=XTOBSLUVJNOXGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224282
SCANS=12799
35.999393	121.459381
37.008377	61.897026
39.023342	227.018494
41.039288	1510.867432
53.040413	98.580856
55.054604	2678.712646
57.069599	114.419144
65.038712	1904.162598
67.054619	129.636353
69.070076	9306.078125
69.080795	88.479134
91.054253	24184.306641
109.064827	1394.276123
111.11879	202.485123
119.060204	2457.599121
154.033493	81.069984
155.015976	4028.213135
172.042892	608.22998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224283
PEPMASS=466.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-85958 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cccc(CC2COc3c(cc(OCc4nc5c(ccc(F)c5)s4)cc3)C2O)c1
INCHI=InChI=1S/C25H20FNO5S/c26-17-4-7-22-20(10-17)27-23(33-22)13-31-18-5-6-21-19(11-18)24(28)16(12-32-21)9-14-2-1-3-15(8-14)25(29)30/h1-8,10-11,16,24,28H,9,12-13H2,(H,29,30)
INCHIAUX=RYSLZFOZDSIPHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224283
SCANS=12800
44.979836	952.90979
55.017693	216.871292
63.022331	66.257874
67.054047	58.232449
69.033058	62.659939
77.040169	554.97583
79.054611	652.710632
81.033707	61.972633
89.039627	351.93454
91.05455	1273.884277
93.033592	73.517136
94.041039	82.879311
107.049545	905.872681
109.0289	226.513092
111.045265	188.907776
115.054108	371.865021
117.070091	1088.344482
118.040756	472.711731
120.01902	78.01619
122.03994	503.706177
123.043304	1047.380371
123.054131	71.106232
125.994034	228.586319
128.062592	166.78096
129.069901	410.145599
131.050903	389.801025
133.030624	254.657715
133.065567	85.919937
135.021103	59.365002
135.044388	8841.603516
137.023956	518.234924
138.031601	1690.658936
139.001617	138.460693
142.039978	95.467758
143.048737	718.260986
145.065353	471.074554
146.03569	364.089539
147.044098	4521.856445
147.056274	102.15863
151.039124	51.701187
153.067245	106.359772
154.012177	1175.682007
155.04863	111.659889
156.006866	109.211884
159.045151	376.085693
163.076721	108.246971
165.056168	80.949715
166.012466	16574.507812
166.024307	104.217896
166.958466	54.427876
167.009262	139.030563
167.037888	107.260956
167.081863	47.606007
167.671509	45.741547
168.007507	322.865326
169.06459	91.116226
171.03894	66.960541
173.059845	1689.364624
178.07666	77.015953
179.085632	291.54422
191.08728	190.496262
192.02533	98.495132
193.065292	100.143784
202.076523	30.410387
204.030533	61.98156
207.082108	150.796051
211.079941	43.127697
217.063339	109.442535
220.087021	59.422199
221.096527	82.645088
230.04361	81.705322
233.09491	66.168625
235.075912	490.188293
235.083282	92.321213
236.083801	571.287842
237.090332	637.693542
238.099945	53.000072
242.037704	54.698616
243.049667	102.163147
244.083649	73.90052
249.090317	501.749359
253.083374	281.830658
254.042191	97.869644
256.020203	123.002113
260.054901	402.443634
263.069	1845.010986
263.086761	68.175964
264.078674	813.598816
265.098389	72.177879
270.038391	115.096313
273.024841	76.419586
275.040222	61.513855
276.046326	53.618607
277.075592	86.217949
277.08548	653.065491
281.080597	2197.043213
282.088409	3260.926514
284.056122	54.609486
285.0224	120.621346
286.033905	82.808525
288.048096	4041.738037
288.06839	73.964302
288.077911	60.162941
292.057068	89.454514
295.04538	153.215927
295.095764	317.737274
299.090302	199.785538
300.048889	1148.200317
300.09845	1130.618042
301.066132	74.450356
301.093048	61.233025
302.031372	35.95594
302.047668	66.525475
311.04007	860.499573
312.049591	2578.151123
312.072327	78.82724
313.055634	3425.393311
314.064789	282.539307
315.158051	26.548553
326.067322	170.308456
347.081177	51.244625
368.107605	107.842041
377.085693	52.864658
384.086639	59.876247
386.099243	127.362389
400.080658	139.281723
402.094452	1542.55127
404.113678	61.025768
420.105316	187.810654
429.69696	26.079823
430.089874	6169.481934
430.400635	18.625059
432.083679	175.590454
448.101227	6033.415039
450.083038	88.007179
466.112823	112.649284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224284
PEPMASS=474.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lixivaptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1
INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224284
SCANS=12801
77.038139	533.042175
80.04966	1430.809204
83.029442	234.110184
104.049515	205.122818
109.04483	9829.05957
125.038795	789.868408
127.054474	449.707703
132.044525	11998.193359
132.056931	212.31015
136.994141	45.097466
137.030991	195.800888
137.040085	64967.382812
137.053864	1096.152466
137.37912	57.309296
137.386398	29.046598
137.86319	43.444908
138.006073	33.169498
138.065414	63.224545
154.989517	3391.787598
156.986938	449.021179
183.093018	218.953323
184.098557	154.453445
185.105637	82.372879
211.088257	143.436462
290.037994	19512.179688
292.034454	3683.525879
396.095612	143.523346
397.086823	135.149246
473.346985	61.135616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224285
PEPMASS=496.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lixivaptan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2cc(Cl)c(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)cc(F)cc1
INCHI=InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
INCHIAUX=PPHTXRNHTVLQED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224285
SCANS=12802
434.05899	11.0
1223.035156	11.0
1224.837402	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224286
PEPMASS=349.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224286
SCANS=12803
42.033955	326.16394
44.050144	143.593185
51.023083	601.84259
52.018959	145.885788
53.038517	1695.323486
54.034225	228.398743
55.029755	280.665558
56.049507	223.043808
57.014366	241.436386
60.983814	148.12204
65.039383	210.342224
66.033752	301.246094
67.029198	355.251587
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68.049721	460.387421
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70.065727	158.157425
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72.023468	187.802368
75.994804	663.886292
78.03376	1090.112427
79.028824	327.867889
81.045334	658.884644
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82.04097	194.537766
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98.071136	1629.542725
99.035156	2704.277344
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100.990913	171.50975
102.010162	250.435669
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162.07753	6396.052734
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167.012222	589.026917
171.0448	258.379761
172.061813	438.652954
173.069748	667.63446
180.032501	264.90448
181.027603	563.733582
182.036316	137.414764
183.031525	404.050385
183.043488	9389.59375
184.039261	687.380005
187.073273	124.288338
188.07962	623.096985
188.092239	124.983391
189.088516	11044.930664
190.085617	344.649445
197.061966	144.692459
198.054688	372.128723
208.038498	5683.526367
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225.016434	129.117035
225.065353	72639.71875
225.083298	1538.239868
226.057037	485.790588
251.080444	2364.428223
288.07489	251.821503
296.105072	149.865219
299.11618	136.71756
302.085876	161.65863
306.068085	118.486473
313.133942	144.906815
329.104004	188.108398
332.081604	471.660339
334.084717	262.652374
349.108795	22020.273438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224287
PEPMASS=468.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buprenorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
INCHI=InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
INCHIAUX=RMRJXGBAOAMLHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224287
SCANS=12804
39.023365	80.908142
41.038677	231.166092
42.034554	93.418472
43.018097	104.830795
44.050838	102.039452
53.038486	523.069092
55.054409	12709.813477
56.049591	998.617798
57.070492	665.723572
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67.054893	270.904175
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77.038811	99.200508
79.055275	71.802284
81.069984	338.021088
83.085541	2416.662598
84.080757	3466.696777
85.066299	121.79541
85.101364	410.318329
93.06974	109.049469
95.08522	402.895538
97.063385	219.087845
98.096886	328.70401
99.080078	430.449524
101.096352	3252.648438
105.070168	132.964081
108.090172	107.056931
109.10051	95.256096
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111.117844	312.446838
112.112312	410.045197
112.11998	83.766441
116.05761	103.774269
117.071114	78.637352
119.08548	80.985321
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123.080223	714.188293
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136.084976	86.56279
137.095215	480.943481
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149.061478	100.114563
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173.060364	160.264496
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185.05835	68.928978
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187.075424	794.01062
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209.09758	92.09153
211.074493	402.19339
213.092361	198.177505
217.087967	107.914093
225.092133	296.975922
239.10611	172.158707
241.088608	151.33519
242.090195	64.862198
243.101517	565.13385
244.132751	110.542343
251.106598	118.560219
253.08783	57.728855
268.111145	81.237152
283.131653	32.040882
297.150421	83.597374
326.167206	58.167576
338.177155	23.716003
339.183868	120.933632
341.193512	147.397202
367.216278	502.657593
370.199036	51.123661
382.234467	211.150467
396.216797	785.085449
396.254517	240.259903
397.252686	153.517059
411.262604	26.932854
414.263794	1658.522095
426.260956	235.5625
450.305939	108.724663
467.638275	40.033657
467.895691	35.276733
467.959961	33.700573
468.158081	58.655033
468.201935	24.442636
468.311462	92358.210938
468.336578	2411.542725
468.472076	14.136692
468.619324	35.715454
469.282776	102.503464
469.524139	20.851599
470.13797	19.047979
470.181946	40.20422
470.249939	23.901175
470.363159	80.81839
470.535767	22.012098
470.756836	19.536177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224288
PEPMASS=306.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=27747-18-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2C=Cc3ccccc3C(=CCC[N+](C)(C)[O-])c2ccc1
INCHI=InChI=1S/C21H23NO/c1-16-8-6-11-20-18(16)14-13-17-9-4-5-10-19(17)21(20)12-7-15-22(2,3)23/h4-6,8-14H,7,15H2,1-3H3
INCHIAUX=GNWCOQVZFXCCDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224288
SCANS=12805
129.070084	86.585655
153.071304	244.325912
215.086868	866.904846
217.10144	102.019318
230.11084	654.180786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224289
PEPMASS=445.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethylastemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
INCHIAUX=LAGYWHSFHIMTPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224289
SCANS=12806
83.029007	99.0
91.053772	114.0
93.071075	208.0
96.082008	85.0
103.054115	196.0
109.044792	279.0
120.059258	103.0
121.065262	1181.0
130.680389	11.0
204.138626	338.0
242.110275	176.0
308.154999	168.0
387.994446	11.0
440.415771	11.0
445.234833	157.275864
478.084503	67.0
534.456787	11.0
623.801636	11.0
708.596924	11.0
835.953613	11.0
1039.660889	11.0
1106.015015	11.0
1183.611206	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224290
PEPMASS=585.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefodizime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)
INCHIAUX=XDZKBRJLTGRPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224290
SCANS=12807
43.026543	31.477707
44.979694	251.242935
45.034645	54.844692
53.037899	41.593025
56.012661	90.057358
60.04438	113.283821
65.039116	65.092949
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85.010704	3068.747314
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92.049583	927.158752
93.05732	506.224091
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100.021255	124.019333
101.005394	95.107071
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106.028915	112.222786
107.059784	190.390869
108.044281	312.558746
111.002129	50.292747
111.014542	35.492222
111.01799	35.77816
112.022301	236.871414
113.016243	56.363419
114.001076	120.869545
117.044441	20.399446
119.036743	38.354507
120.056198	46.472836
123.013672	75.495499
124.007896	146.076767
124.021652	2173.02002
124.038918	58.861229
125.003975	1386.868896
125.02932	112.115288
125.758919	19.086697
126.004959	165.678818
126.011826	2508.71167
126.019348	149.453247
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166.030151	1307.11499
167.026917	238.134827
168.011093	41.078331
169.987549	33.296749
181.016235	124.057549
182.025131	144.034317
184.017242	130.460236
189.999252	39.802486
192.033737	90.841972
193.007965	52.617374
195.003632	15.740818
195.022736	97.818581
197.048904	1340.02771
198.046509	38.404144
201.044525	1745.393799
202.041611	36.219292
208.000854	93.669632
209.013306	897.524658
213.043198	250.578735
223.028564	27.568211
224.057983	77.010284
227.020981	35.15646
230.047562	24.996353
240.056946	29.687771
241.039017	3543.343506
241.743759	18.496773
242.025925	16.41341
244.064651	90.37249
248.020676	47.548317
250.053757	45.14798
252.013443	144.961258
253.041	165.998672
260.058197	15.849859
277.017395	29.204967
283.032166	197.207275
310.045074	21.867668
321.031311	34.78701
324.057709	156.610916
352.051117	80.498581
396.043579	187.30632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224291
PEPMASS=607.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefodizime [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)
INCHIAUX=XDZKBRJLTGRPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224291
SCANS=12808
190.01593	70.6418
219.99649	83.321198
232.004654	303.382294
301.01532	37.406586
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224292
PEPMASS=623.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metkephamid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)
INCHIAUX=FWDIKROEWJOQIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224292
SCANS=12809
120.081635	25.203012
136.075989	40.429195
177.102997	46.401436
207.114609	49.27721
321.128448	53.762733
623.259644	1014.814514
623.314453	41.363491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224293
PEPMASS=601.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metkephamid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)
INCHIAUX=FWDIKROEWJOQIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224293
SCANS=12810
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120.080688	7266.977539
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393.188904	47.665237
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439.186371	98.389023
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536.257568	48.660007
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556.258972	550.131775
556.26593	72.425507
584.258972	42.366829
585.250854	36.993694
623.269104	62.5854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224294
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
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SPECTRUMID=CCMSLIB00016224294
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366.194061	54.391357
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384.075409	25.477194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224295
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SPECTRUMID=CCMSLIB00016224295
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224296
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224296
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END IONS

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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224297
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016224298
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181.273148	12.620087
181.746445	10.193122
181.862808	11.693884
182.053604	14.333569
182.097839	48.537209
182.196045	21.620409
182.396042	14.590091
183.60672	24.347813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224299
PEPMASS=378.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC334 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O4/c1-2-3-4-18(24)21-12-15-13-23(19(25)27-15)14-5-6-17(16(20)11-14)22-7-9-26-10-8-22/h2,5-6,11,15H,1,3-4,7-10,12-13H2,(H,21,24)
INCHIAUX=VDYNNEONIWAXDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224299
SCANS=12816
34.251751	11.0
41.04055	109.0
45.033096	124.0
55.054482	331.0
56.049782	820.0
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137.065689	51.0
138.091797	98.0
138.102875	33.0
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150.073746	70.0
157.072342	92.0
163.067429	395.200012
165.080994	86.0
171.093842	52.0
173.061417	32.0
173.069687	56.0
174.060822	63.0
174.073242	94.0
177.082703	266.0
181.091888	189.0
187.065521	69.0
188.102356	127.0
189.081573	133.0
191.098816	293.0
191.360382	11.0
193.111176	95.0
195.092896	696.442932
197.108261	104.0
203.113525	74.0
209.107468	186.0
215.080978	120.0
217.112717	110.0
235.128937	365.0
241.095886	229.0
251.085403	198.0
252.115067	101.0
262.136078	280.0
275.843414	11.0
278.133209	70.0
278.146301	84.0
286.158264	96.0
296.139862	283.0
317.093933	60.0
334.199951	86.0
337.507141	11.0
378.191406	43.0
378.218903	140.0
379.175537	75.0
379.600769	11.0
379.863983	11.0
550.980042	11.0
640.719543	11.0
653.986328	11.0
892.6474	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224300
PEPMASS=488.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7979809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H29N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-7,9-11,13-19,27H,8,12,20-22H2,(H,33,36)
INCHIAUX=KAQPKZMTIUIYGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224300
SCANS=12817
65.040741	66.307434
70.066185	79.615616
80.048813	121.816048
82.063972	177.741577
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120.08049	173.452789
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132.044556	283.480713
133.049759	36.723385
151.053207	24.420126
152.061615	757.859192
153.069672	8591.196289
153.076767	180.124237
153.085266	14.094186
153.862717	26.081793
154.212646	23.084641
159.091202	97.973106
165.966049	35.10511
170.096863	41.11195
180.08342	64.004272
180.962433	27.592649
180.988403	39.341602
181.008011	50.707153
181.052277	112.136681
181.065094	86139.773438
181.081146	511.344482
181.179062	38.793556
181.275681	10.18047
181.454605	55.338028
181.462967	60.021061
181.836761	16.178528
181.948914	21.75794
181.979431	10.782468
182.053589	20.562601
182.096939	37.357441
182.131973	31.579447
182.157455	25.30257
182.268951	17.64304
182.298065	12.110967
182.413116	10.236887
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182.510269	17.667044
182.611359	11.545386
182.809799	21.375854
183.617645	14.170937
183.95192	19.437685
187.122971	829.583557
189.139786	194.31813
215.118484	92.78685
300.101868	27001.378906
300.122559	118.499031
300.350983	23.72069
300.449615	23.168087
301.137329	17.6136
301.238312	22.539236
301.939392	29.482853
302.105469	77.096008
383.175415	94.313858
405.162354	66.783066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224301
PEPMASS=349.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BL-1021 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN
INCHI=InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3
INCHIAUX=DOIAVGICIXNFIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224301
SCANS=12818
39.02372	87.404205
41.038898	67.771782
44.050289	103.755966
51.024467	74.987236
55.054356	119.09922
57.058483	93.655846
58.028885	338.377747
65.038658	267.964844
67.054398	39.286163
68.049286	68.522659
68.052719	22.247198
69.032867	1156.427856
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70.064987	812.492981
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77.043068	65.995209
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86.059959	881.991211
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91.063095	236.66037
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100.075058	560.955933
100.088112	39.475395
103.054382	989.197266
105.020668	11.875904
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105.076218	57.08041
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107.025017	13.059022
115.054054	1670.325073
115.066536	11.518487
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117.069771	11067.819336
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117.083763	47.306736
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141.069244	963.124878
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190.078094	63.39468
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191.097336	100.367088
191.20343	11.767327
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193.106262	99.566422
202.077057	66.854553
203.084824	805.670654
203.096619	82.429626
204.137253	16.002939
205.100906	1735.546143
205.113617	35.918072
207.1194	55.173813
217.100082	179.314392
218.109344	2529.322021
218.126434	35.139366
231.115952	218.468094
233.121033	68.802376
233.132736	10553.103516
233.144241	41.639866
233.150421	39.398937
233.153748	38.915539
234.150665	34.024609
264.166809	67.560066
264.174683	1081.398438
332.188477	93.336601
332.201172	9614.558594
332.217896	74.991043
333.21579	71.472008
333.242554	19.505062
349.110931	14.323694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224302
PEPMASS=485.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)
INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224302
SCANS=12819
43.235661	35.338947
68.042015	116.645439
68.049553	23450.251953
68.059349	77.320068
100.043541	30.32814
100.065674	32.883888
100.075638	23240.742188
100.086113	65.430893
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100.158539	25.62849
100.763885	34.286087
101.003036	11.027891
101.935234	33.807323
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205.065567	25.337414
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215.06044	72.379547
221.046173	461.544342
231.056046	1328.528076
231.061768	44.168381
253.073059	1334.392578
255.070618	154.48175
298.098999	631.264282
327.097351	86.071083
332.142395	182.555954
358.120148	1535.604004
486.202606	14.619519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224303
PEPMASS=507.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)
INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224303
SCANS=12820
227.059723	377.276459
271.621094	71.94886
334.11731	148.27594
354.110077	176.785675
354.122375	14280.571289
354.148315	54.672073
354.452332	14.059719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224304
PEPMASS=472.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terfenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224304
SCANS=12821
37.007431	82.54454
38.013592	66.08065
39.023281	382.866028
39.02803	91.462456
41.03912	1069.250244
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44.049694	150.218613
55.042053	90.405022
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230.188339	415.797119
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233.132217	66.380318
242.19249	178.045197
243.195267	54.058254
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246.190781	97.426971
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248.144058	41.466774
250.158203	433.131531
252.172546	62.598179
256.209503	75.129692
262.158539	2313.5271
268.205322	577.708984
269.204315	67.381569
276.175171	77.625725
280.171143	512.474243
280.182648	41.954933
286.21405	29.384432
288.174896	196.003586
294.18161	41.94796
302.190277	57.531654
380.232025	53.284554
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437.318848	135.723602
437.707306	20.841043
438.620605	21.946634
440.06485	16.449736
440.571808	16.658377
440.965271	19.35276
454.310455	12522.476562
454.335938	52.985168
455.338989	100.693024
457.170502	22.179296
472.321991	1452.512207
472.346436	26.765842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224305
PEPMASS=387.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2
INCHI=InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
INCHIAUX=IKMPWMZBZSAONZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224305
SCANS=12822
42.033546	116.55999
89.039673	490.995056
164.025818	5724.986816
182.053864	334.07016
182.99028	2803.990479
246.047806	2543.334229
303.015442	5359.883301
304.023254	48411.628906
306.02066	7671.993652
329.040588	748.173523
354.054565	136535.125
387.035278	265711.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224306
PEPMASS=512.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tf-505 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1ccc(C(=O)c2c3ccccn3c(CCCC(=O)O)c2)cc1)c1ccc(CC(C)C)cc1
INCHI=InChI=1S/C33H37NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-28-18-16-26(17-19-28)33(37)29-22-27(9-7-11-32(35)36)34-20-6-5-10-30(29)34/h5-6,10,12-20,22-23,31H,4,7-9,11,21H2,1-3H3,(H,35,36)
INCHIAUX=MVPWJFWMEIXDQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224306
SCANS=12823
58.023846	43.14135
65.039017	152.146591
91.053978	1237.97522
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105.070145	3529.800537
111.043938	166.636917
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147.116486	5574.821777
158.094727	108.597031
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186.092209	555.295959
189.163651	64.720299
204.101868	1952.10376
212.071579	1088.473511
230.08197	420.859894
306.111389	153.480377
324.111969	135.718414
324.123383	5343.769531
514.408691	47.308392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224307
PEPMASS=349.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224307
SCANS=12824
42.023296	128.546127
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55.019173	73.87413
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108.053688	307.701233
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115.027351	81.339569
115.997597	93.060104
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123.065262	7994.844238
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124.03717	74.07444
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125.049545	15017.40918
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128.025208	119.834129
129.006485	295.769501
129.02034	338.30722
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161.0811	124.428192
162.076843	2142.183594
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183.042816	2629.681396
183.052994	44.115376
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187.073441	45.790836
188.08165	86.076927
189.088135	3407.07666
189.102707	59.955471
190.083664	222.209076
190.103333	34.389572
194.024506	38.022205
198.048508	64.708778
198.055359	105.292465
208.038544	1650.278687
210.059555	26.777117
215.104889	100.708504
224.057022	633.775146
225.025986	49.017063
225.065079	19628.009766
225.082535	102.69101
227.081589	38.828812
247.111374	132.995621
251.08017	755.823547
253.076553	109.845993
269.070648	104.082863
299.115662	29.203936
302.092346	30.816704
306.065277	48.630585
308.086578	29.274389
313.128113	45.803509
314.138214	40.709358
332.085968	100.372314
349.108521	6261.220215
349.123718	42.009739
350.104492	332.004547
351.133057	26.504925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224308
PEPMASS=601.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metkephamid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6S/c1-18(33-28(40)22(30)15-20-9-11-21(36)12-10-20)27(39)32-17-25(37)34-23(16-19-7-5-4-6-8-19)29(41)35(2)24(26(31)38)13-14-42-3/h4-12,18,22-24,36H,13-17,30H2,1-3H3,(H2,31,38)(H,32,39)(H,33,40)(H,34,37)
INCHIAUX=FWDIKROEWJOQIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224308
SCANS=12825
44.036457	31.800434
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302.15213	19.03826
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333.12674	43.2388
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350.154663	285.285645
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406.14624	13.154634
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421.17865	26.006468
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437.172119	40.543633
437.186493	863.482422
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440.182098	34.400787
556.240112	28.221521
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556.265625	102.567886
557.253967	27.66427
584.250183	25.156677
585.25885	24.537699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224309
PEPMASS=468.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buprenorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
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INCHIAUX=RMRJXGBAOAMLHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224309
SCANS=12826
36.991547	76.305428
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474.364868	21.205996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224310
PEPMASS=374.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FEDOTOZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3
INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224310
SCANS=12827
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181.099548	103.836098
181.117096	56.882843
182.937241	10.019712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224311
PEPMASS=512.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tf-505 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1ccc(C(=O)c2c3ccccn3c(CCCC(=O)O)c2)cc1)c1ccc(CC(C)C)cc1
INCHI=InChI=1S/C33H37NO4/c1-4-8-31(25-14-12-24(13-15-25)21-23(2)3)38-28-18-16-26(17-19-28)33(37)29-22-27(9-7-11-32(35)36)34-20-6-5-10-30(29)34/h5-6,10,12-20,22-23,31H,4,7-9,11,21H2,1-3H3,(H,35,36)
INCHIAUX=MVPWJFWMEIXDQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224311
SCANS=12828
35.983147	83.0
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105.067657	584.66095
121.027534	6309.0
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324.123901	1309.0
324.136688	103.0
326.17865	42.0
326.380066	22.0
513.410095	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224312
PEPMASS=585.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefodizime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)
INCHIAUX=XDZKBRJLTGRPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224312
SCANS=12829
44.967209	34.014988
65.030807	53.650745
78.028046	126.903122
80.044144	227.08075
85.006378	603.179016
87.003494	30.82354
92.0467	213.898346
97.007256	391.821716
98.999313	31.947405
106.025986	44.211258
107.058853	48.832333
108.041344	58.328259
112.019135	89.424004
124.020691	561.436096
125.003098	324.819489
126.010841	750.977783
126.036255	107.453621
127.010521	40.216293
129.000504	64.449043
133.039719	47.639561
135.054108	28.759148
138.011292	104.896927
139.031509	18.725151
140.025528	47.42297
152.016174	1446.084351
152.029526	40.332222
156.022064	239.627731
166.029541	282.387634
166.03685	34.205612
182.024918	46.68985
189.997238	37.461876
194.024155	15.748269
197.049622	375.533325
201.04483	268.832886
209.012955	269.202393
224.029053	12.339877
224.060257	40.45438
241.038986	818.968689
241.050674	26.496012
244.061935	31.976685
253.03923	35.221558
260.060699	40.201027
283.036255	77.375099
293.038879	40.683258
310.044739	43.040947
396.041443	95.36055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224313
PEPMASS=445.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethylastemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
INCHIAUX=LAGYWHSFHIMTPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224313
SCANS=12830
55.007835	190.0
55.044926	477.0
56.04126	56.0
67.047401	119.0
69.065178	177.0
75.554321	84.0
77.032539	481.0
77.425484	117.0
77.716026	27.0
79.049736	83.0
79.055321	112.0
82.061081	133.0
84.076691	1320.0
84.082611	124.0
84.720467	60.0
86.092285	131.0
91.051125	593.0
93.066734	1456.381104
96.077515	1220.169556
96.094093	14.0
96.845421	12.0
101.234558	26.0
101.433784	37.0
102.771744	89.0
103.051575	1798.0
104.290024	59.0
105.280464	79.0
107.081863	102.0
108.891983	61.0
109.034119	213.0
109.04274	4217.0
109.055946	24.0
109.215111	67.0
109.76899	22.0
110.090118	12.0
110.661079	53.0
118.050545	126.0
120.231255	132.0
120.969505	128.0
121.063133	16840.873047
121.225311	74.0
121.841736	31.0
122.075897	142.0
122.642296	21.0
124.436928	32.0
124.591156	30.0
129.571625	12.0
133.061462	87.0
133.206436	23.0
145.060623	130.0
146.693924	80.0
147.067017	134.0
151.807327	94.0
162.090088	217.0
162.152863	68.0
171.080444	91.0
186.102921	353.0
199.111252	546.0
204.137756	7670.0
204.85527	42.0
205.059875	46.0
205.134109	48.0
205.302856	21.0
205.897385	33.0
207.324158	40.0
229.141068	108.0
242.107681	92.0
280.12854	107.0
296.144318	75.0
308.153931	1373.084229
308.175323	90.0
308.200134	50.0
308.211151	136.0
310.764191	20.0
325.178101	99.0
424.462799	11.0
445.239563	2321.251221
445.279663	146.0
445.931854	47.0
446.228241	202.0
1146.230225	11.0
1240.967163	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224314
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
INCHI=InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)
INCHIAUX=PCIWCYUKRZFCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224314
SCANS=12831
39.007801	134.863892
43.004257	86.937935
44.037365	45.914169
65.031395	1113.651978
67.048393	219.646347
68.042725	226.74852
70.059036	2204.946045
77.033501	2533.953125
78.575043	47.141201
79.049484	1011.140991
80.044456	76.50647
81.064964	388.493225
82.060394	91.098045
90.862686	63.111702
90.931404	64.93924
90.947548	76.250839
90.983376	21.128399
90.99617	39.1325
91.00473	65.702919
91.042526	44.272713
91.051079	98067.59375
91.062248	1517.152222
91.132477	14.759285
91.327621	164.928848
91.333527	112.252991
91.520927	22.500406
91.624443	32.033409
91.714203	35.647732
91.742859	25.754581
91.792664	23.200447
91.858543	42.227966
91.870399	13.075783
91.907539	19.708485
91.919914	17.619442
91.939346	20.476231
92.021248	165.500183
92.041939	27.07905
92.155579	13.210115
92.697372	10.995799
93.02623	110.611198
93.234772	16.771072
93.499275	25.54455
94.038406	240.831818
95.082291	146.711594
96.078697	92.591545
105.031715	111.919632
105.038086	86.673714
105.043098	72.325714
105.067245	60.425999
106.062828	86.134697
107.047661	182.008469
108.078072	500.150879
109.061691	502.130157
110.095245	128.559677
111.09771	61.419762
115.053009	166.187988
117.06868	679.09552
120.018753	104.485809
121.026726	1151.49585
122.019547	54.7957
122.03476	7770.105469
122.044418	164.019867
122.094856	48.357128
129.068756	669.539551
130.063751	104.594383
131.072235	114.085419
132.079483	23.570795
135.044113	150.782043
137.020294	73.898407
137.059158	129.862656
141.069275	312.270447
145.088058	168.002747
146.093323	90.344994
149.021225	68.502739
150.030472	2033.946777
155.082397	125.704239
157.102402	220.483398
158.09729	297.482941
159.103333	137.288239
165.002213	12.325672
165.028259	79.125832
165.054245	24529.853516
165.068665	292.212677
166.477753	13.620563
172.111282	50.513065
199.136002	110.687973
200.119064	83.178658
200.143631	43110.808594
200.161118	167.981598
200.562393	40.848038
200.896774	18.880203
200.920212	30.125814
201.162079	45.158245
201.170273	79.270897
201.200928	19.937086
201.347061	17.628544
201.411652	12.988962
201.504974	25.447626
201.673386	25.910494
201.822861	17.962383
240.076599	82.121773
255.102753	213.332886
366.190796	66.600594
381.195221	89.83046
381.217102	10365.428711
381.241364	91.045013
383.514221	57.932297
383.753235	20.825827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224315
PEPMASS=378.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lasmiditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1
INCHI=InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
INCHIAUX=XEDHVZKDSYZQBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224315
SCANS=12832
41.024723	80.570869
42.020271	366.041534
44.036808	304.6987
55.044254	120.888367
56.04018	200.18248
58.05724	331.322113
65.031738	134.433334
66.027374	104.031189
67.035118	66.603989
67.047432	242.281067
68.042961	857.002319
69.026299	63.992012
69.062805	162.182205
70.058502	265.878143
77.033546	165.42514
78.02903	1078.934204
79.049789	870.330444
80.044342	418.461029
81.009644	47.071262
81.052513	1456.155396
81.063713	59.027042
82.059669	228.304733
83.045563	47.337872
91.050323	442.382477
93.041473	71.809387
93.054253	247.149887
94.025391	253.478668
94.061882	4683.011719
94.073013	64.819794
95.061935	95.679916
96.041962	183.283264
96.070381	59.293697
96.077873	27282.089844
96.089447	285.461273
98.092278	101.790146
103.052956	61.732944
104.046883	233.841797
105.032104	76.475395
106.027138	83.785515
106.063629	121.687469
107.07103	184.889557
108.078682	4520.606445
108.090874	84.638496
112.0382	83.399292
115.052704	298.525848
116.060951	72.569519
117.055862	406.172363
119.048912	58.621883
121.038292	75.515587
122.022186	160.157471
126.090324	440.306641
127.052162	260.465973
130.064438	250.478851
131.008316	165.279144
132.044785	97.435249
132.056015	60.727497
132.079636	259.572723
133.052338	63.918278
133.073425	47.10424
134.058273	79.82003
135.056396	66.151154
142.063049	494.66626
142.06778	83.113884
144.079803	636.662903
145.053848	52.188175
145.07518	96.39994
146.059723	350.30603
148.076187	79.992889
154.064743	474.135956
155.061157	228.56395
156.081009	410.734802
157.075455	53.63945
158.02211	113.315445
158.080948	123.917137
158.092651	146.182816
158.096252	73.850426
158.995865	67.571442
159.0047	13292.672852
159.016357	69.730774
159.067261	59.913422
160.075562	624.204346
161.107925	89.720284
162.091507	105.558235
164.071793	58.1535
169.076416	519.214661
170.057632	71.525047
171.091324	499.44104
172.075516	242.328735
172.084412	100.537354
173.070526	175.020355
174.09288	58.371853
176.070236	57.540962
178.087219	301.112305
183.090576	159.207458
184.086563	50.435703
185.107056	1009.403931
186.103027	585.090576
187.086761	154.648041
198.100311	80.272057
200.118347	370.962311
201.1035	90.508774
203.117249	682.330017
222.052612	115.172424
228.111755	120.811371
229.117218	69.049194
235.0495	192.715286
251.041809	133.493195
253.05484	258.540588
253.060684	186.319992
255.073975	78.20266
266.065765	56.739025
267.076996	64.528107
297.081238	55.86771
303.07251	388.854187
309.082855	94.803261
310.088806	73.841774
317.089996	1116.322144
318.098724	71.177681
321.084869	775.24469
329.089111	498.879028
329.097778	44.488724
331.106018	162.480255
333.085052	252.052429
335.086731	75.014755
335.099518	1669.931519
340.127258	86.803131
341.124969	60.853813
344.098969	137.121918
345.083069	118.941452
345.104431	280.577972
346.112061	63.591259
347.089233	66.259727
347.100494	441.496277
358.116028	406.49295
360.11322	65.883362
360.131439	21983.201172
360.152374	162.179733
376.11853	97.921791
376.123749	566.98761
376.130066	189.688812
378.142273	16625.277344
378.165131	90.811783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224316
PEPMASS=460.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224316
SCANS=12833
97.062576	58.546841
266.030914	590.236084
284.039368	59.223724
460.125732	508.351715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224317
PEPMASS=438.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224317
SCANS=12834
39.008587	22.146919
41.024418	46.768299
42.020206	102.121147
55.008457	89.002174
56.04108	41.227253
67.03582	56.133427
69.038002	96.828178
80.044868	89.230415
81.040161	251.328873
82.024094	33.533714
82.060425	11.585397
83.02726	13.949102
94.037056	291.640045
95.021713	60.085976
97.035645	28.868618
102.991669	433.289642
102.996384	11.32773
105.040466	24.795044
107.05838	426.069275
109.07399	31.746813
110.034332	32.310936
112.048241	178.449707
114.02195	49.259224
115.002922	158.361633
119.057732	64.294464
121.027573	30.272182
123.07502	33.7775
124.050392	347.973694
124.060997	44.401421
125.046806	44.376816
130.016083	16.214485
136.049759	734.613525
136.086365	44.525154
150.060684	111.099464
150.066116	2097.690674
151.068863	30.978775
152.082245	62.645897
153.076126	41.785877
158.010681	482.077698
164.083511	69.596832
166.060181	26.414988
167.066193	33.284321
174.005829	64.197014
188.020432	167.326309
196.071915	235.992004
201.040207	28.190386
214.037384	6545.565918
214.055649	75.134956
214.072083	25.774799
215.035873	25.139317
215.200333	20.708464
243.878113	14.871071
243.992386	12.083335
244.047836	15376.515625
244.064713	17.626345
244.068771	19.769518
244.076492	12.506728
245.038879	112.423111
245.355408	11.890554
245.788345	12.780097
262.060364	38.441742
364.068359	239.640488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224318
PEPMASS=333.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1
INCHI=InChI=1S/C18H16N6O/c1-25-18-13(3-2-7-21-18)15-10-22-16(19)17(24-15)23-12-4-5-14-11(9-12)6-8-20-14/h2-10,20H,1H3,(H2,19,22)(H,23,24)
INCHIAUX=HLTLHESLLVMEKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224318
SCANS=12835
42.020641	35.127747
56.027805	39.985775
65.030365	28.055523
67.034538	56.757629
79.037163	30.110538
80.045082	124.908104
82.035469	49.22599
89.035248	70.863144
92.04557	155.345886
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104.033928	28.046669
104.046814	149.62883
106.062752	30.102821
108.041786	158.507019
116.047333	275.86731
117.042816	209.324448
119.059189	140.780762
120.041885	19.208462
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121.062805	26.272476
121.07457	112.668533
122.05822	553.552429
128.046494	105.489014
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131.06073	198.671844
132.055435	201.701065
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133.038544	70.279053
134.045822	216.413773
137.069702	92.737801
143.052139	36.85463
143.059799	312.327942
144.054581	81.475174
146.068604	62.696358
147.054337	217.990326
147.054718	28.139761
147.083954	19.978815
148.073792	60.507656
149.059372	53.55732
149.069397	289.263489
149.072449	22.147499
149.081436	30.899965
155.060638	100.884857
157.062317	26.558981
157.07605	54.083652
158.069717	64.806549
159.0439	15.754823
159.063171	25.38302
160.052597	29.486582
161.084015	45.88184
164.082565	31.12471
168.055801	52.4034
170.071213	57.701923
174.065872	102.687569
176.07135	109.761772
177.079071	25.586235
182.073669	31.770523
183.063522	47.820099
185.04512	20.853304
185.082214	54.30233
186.053986	49.833324
187.062653	126.09227
189.075729	166.011063
191.091537	592.092102
201.06636	16.13468
201.074646	30.877392
202.071716	137.822739
216.087479	451.568787
221.082993	11.796941
222.079056	18.868982
224.093994	47.108036
247.098953	25.223289
261.115417	12.769192
284.090759	29.387863
289.106781	58.429794
301.102112	32.109245
301.110291	11.878525
316.117279	198.279327
317.102478	75.566818
317.114716	550.435608
318.11377	34.94537
333.144836	2340.430176
333.159973	77.474083
333.166504	31.110966
333.170929	11.931245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224319
PEPMASS=378.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC334 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O4/c1-2-3-4-18(24)21-12-15-13-23(19(25)27-15)14-5-6-17(16(20)11-14)22-7-9-26-10-8-22/h2,5-6,11,15H,1,3-4,7-10,12-13H2,(H,21,24)
INCHIAUX=VDYNNEONIWAXDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224319
SCANS=12836
44.036137	30.908916
45.020863	236.066818
46.053974	77.000893
53.029903	20.553633
55.045052	2069.284424
55.050735	36.647667
56.04063	2913.479248
56.048416	59.613533
57.024975	70.289024
57.061329	187.871628
67.046356	54.812878
69.064117	76.874428
82.025085	105.731712
82.061348	136.760574
83.044403	346.487823
84.039177	110.730309
96.078949	55.693352
97.042946	21.411304
100.072693	257.789215
109.042694	141.067337
110.037598	58.104561
111.042549	124.783882
112.055023	46.059795
115.052231	84.739197
116.047165	350.495941
121.042778	23.512026
122.038803	151.856613
122.048286	40.772961
123.058624	83.680534
124.021713	76.896965
124.053955	757.581116
124.076202	298.17984
130.062622	187.586899
131.057068	108.628967
132.068863	18.313156
133.077438	30.964739
134.038498	86.01944
134.057785	51.565929
135.047256	1422.769287
136.047562	26.375015
137.062561	585.924133
138.094482	36.562504
139.063492	279.637817
142.064499	273.045593
143.059189	139.300751
143.073578	45.428238
144.081741	106.521629
145.076675	164.35437
146.041489	138.88884
148.055283	2636.695557
148.066086	47.705917
149.049713	630.667114
149.057739	53.219715
149.530518	21.442877
151.065506	920.709839
152.062546	93.69088
154.069305	194.822678
156.069016	68.634338
157.079178	82.636177
160.111328	48.746704
161.04776	41.017548
161.061722	195.56044
162.070587	676.08252
162.091248	32.626484
163.065842	2302.996826
163.082367	96.229599
164.070084	30.487946
165.082794	843.274841
167.098038	146.496979
168.089905	35.145027
169.075546	709.599487
171.092331	164.246124
172.055496	295.15448
174.058243	457.738739
174.068192	97.864128
174.074234	63.570286
176.072372	298.828186
176.090332	20.739746
177.082367	497.010468
179.097809	378.173035
180.08197	77.96051
180.093323	129.238525
181.078217	143.119812
181.085175	126.250198
181.089905	556.333984
185.107086	64.712326
187.067459	168.150467
187.088028	54.763649
189.073288	28.317675
189.083115	1108.476685
190.096527	124.069847
190.102753	48.740807
191.09816	1569.945312
191.1138	53.176041
194.087967	110.264725
195.059082	65.487862
195.09259	2559.843018
195.110031	64.499756
197.071625	157.440292
197.107559	484.145477
201.08429	72.638786
202.131851	25.726826
203.117706	42.722141
205.114105	166.404129
208.12439	123.368614
209.10817	1447.719116
215.118256	742.600098
217.115005	214.720947
223.086838	32.922356
223.123398	509.849518
223.131699	57.342068
224.085846	69.692772
232.145859	43.256332
235.123779	3923.481689
235.137787	77.895355
235.168427	57.334332
238.097061	58.093037
239.119095	71.797028
241.097794	1163.152832
246.123184	46.746815
250.097488	431.878418
251.141083	44.182533
252.113968	581.953308
252.15181	194.518234
253.098251	79.62104
261.13916	57.695213
262.134216	314.953644
262.142365	155.722839
278.131317	171.309067
279.110779	155.873901
284.183411	21.370003
289.156769	85.452042
294.125214	82.559975
296.140442	3484.918945
296.166016	56.240887
297.125336	210.135452
334.157318	22.951466
334.192444	1013.169373
334.221008	48.389439
378.181793	2676.544189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224320
PEPMASS=488.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7979809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H29N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-7,9-11,13-19,27H,8,12,20-22H2,(H,33,36)
INCHIAUX=KAQPKZMTIUIYGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224320
SCANS=12837
120.04361	94.0
120.078026	105.0
120.448357	51.0
121.023064	69.0
121.028603	297.0
121.833069	28.0
152.076447	87.0
153.070404	970.0
181.055725	95.0
181.06427	6939.402832
181.969833	42.0
187.123657	151.0
189.138748	94.0
229.935684	103.0
300.087891	368.785095
300.102264	2675.050293
301.918365	23.0
437.517853	11.0
575.351318	11.0
823.095459	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224321
PEPMASS=485.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)
INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224321
SCANS=12838
41.024223	109.405083
68.034767	43.73164
68.042946	17489.310547
68.052559	226.671005
96.040741	64.816429
100.07299	16475.263672
100.084686	43.400414
110.040001	97.784081
126.009987	56.270893
205.068054	14.021574
205.077347	5042.536133
221.047653	275.352325
222.045563	65.324066
231.05574	757.051147
231.091446	45.350498
253.072952	820.888184
253.079254	139.720718
255.069809	321.072021
298.100281	242.64888
332.140564	53.710701
358.119965	1066.076904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224322
PEPMASS=507.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)
INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224322
SCANS=12839
227.060532	172.888641
354.105835	90.402779
354.122467	5811.421875
354.141937	95.853317
354.156036	39.16573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224323
PEPMASS=349.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BL-1021 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN
INCHI=InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3
INCHIAUX=DOIAVGICIXNFIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224323
SCANS=12840
39.009655	60.655605
41.024223	105.634247
44.036766	149.967575
58.020103	330.700348
58.056332	90.762184
65.031891	148.833771
68.042839	84.688454
69.027168	945.284668
70.059151	585.927002
77.033791	278.480499
79.049805	952.68396
86.055901	540.164062
91.02475	17.522018
91.036133	40.123135
91.05088	10200.166992
91.061089	116.442612
91.73513	19.668186
100.072739	252.960022
103.052521	334.797302
105.067642	9874.421875
105.076851	67.580788
105.462662	15.953771
115.05278	1442.348022
117.068382	9230.517578
118.066666	77.913361
127.053299	52.231556
128.06134	230.280624
129.06871	1884.537842
141.069107	671.879333
145.06134	45.744492
152.059814	68.694473
153.069092	371.351288
155.08522	2621.331543
167.082581	48.242748
178.077789	1107.80188
179.085434	1440.640015
189.07016	40.664818
190.077515	135.723007
191.085464	4594.425293
191.099182	44.368076
192.09346	34.779564
193.103592	153.760986
203.085175	478.924713
205.101395	1442.460815
207.120087	51.084789
216.092743	135.937103
218.108719	1316.911743
225.063446	20.167656
231.119751	136.277145
233.132324	7953.507324
233.144363	59.967457
233.156937	23.862286
264.174286	1095.604614
264.183441	74.230179
264.189117	25.53528
332.200623	7418.137207
332.213013	29.842918
332.217865	26.959581
332.252411	52.821255
333.190491	96.137161
333.224518	41.160446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224324
PEPMASS=472.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terfenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224324
SCANS=12841
25.426159	108.246979
39.008339	1230.606445
41.024956	3510.561523
42.0205	613.290283
44.037327	459.336334
55.045208	646.156677
56.040249	896.699463
57.061447	65654.1875
57.070366	1447.75354
57.523991	18.639748
67.033989	110.751678
67.04734	119.225822
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70.05899	1063.060791
74.055656	206.463211
77.03334	147.683929
80.044518	960.592224
81.065536	378.390564
82.06105	4039.598633
82.068825	85.889763
83.0597	165.18045
84.076866	652.337341
86.055534	67.545639
91.051125	11684.295898
92.059616	103.361389
94.062225	738.335144
95.083939	80.985214
96.077957	4325.010742
98.055779	106.819397
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105.067719	2835.198486
105.078751	92.311867
108.078789	323.936737
109.087456	198.189209
110.095001	897.780029
115.052048	370.245697
116.059113	491.186981
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119.084206	660.835938
122.094833	1454.141968
124.110985	3517.374512
127.052513	454.54425
128.061523	1623.121338
129.068787	11892.054688
129.08017	136.851624
131.084808	8947.450195
132.088974	35.636391
133.100174	218.056335
141.068466	518.840637
143.085617	1803.478149
146.109222	347.100342
147.078674	338.430603
147.116409	6114.563477
155.085403	462.715088
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159.116638	230.750687
160.111618	143.905304
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166.077332	119.022415
167.085342	1135.837524
171.093674	94.302017
171.104004	154.917633
171.115295	288.837036
172.113037	610.548706
187.148041	1762.090942
188.119247	191.115112
190.120621	200.998367
194.103394	97.716095
203.143387	4342.804688
204.093796	215.413849
205.100586	708.271118
207.114258	91.942299
212.14386	108.21212
216.093323	181.134888
216.174744	799.386963
217.098526	105.478798
218.192413	172.28537
220.122894	63.321846
228.17247	35.524612
230.191864	564.076416
231.117325	571.083984
242.191483	669.271606
246.184402	927.417786
247.133362	107.879646
248.142822	589.689758
250.157898	1382.65918
261.947968	34.038261
262.158966	5959.486328
263.155304	221.656052
268.195953	68.37558
268.208282	1287.18811
271.22937	108.68882
272.228546	100.782425
276.173798	42.890495
276.182922	78.641983
277.177551	221.093521
280.16983	1335.267944
288.17337	741.499084
294.187469	92.696999
302.189178	100.959389
306.187347	21.991989
345.247925	82.438301
379.229584	186.575745
421.28125	104.87825
436.142426	104.673203
436.189087	83.358437
436.30011	101214.101562
436.324524	4315.958496
436.595917	48.366768
436.76001	11.624335
437.271484	66.592232
437.563843	35.584972
437.579559	15.669105
437.609344	63.113678
437.891724	28.124067
437.915009	39.242123
438.448059	57.489674
438.545776	10.802577
438.573029	37.579235
438.820465	15.875217
440.743256	10.762499
454.208435	50.985546
454.271088	192.210526
454.310394	29714.925781
455.772705	29.318913
472.320679	3946.595459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224325
PEPMASS=387.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2
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INCHIAUX=IKMPWMZBZSAONZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224325
SCANS=12842
44.966988	714.912903
59.983101	29.370995
71.984024	518.83667
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319.080627	98.012047
319.088409	209.661285
327.041504	1706.077515
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335.061249	73.846786
341.046143	2676.746094
352.063202	313.481293
353.046051	581.427185
353.977844	98.877014
354.054718	74323.265625
354.077484	1385.551636
354.340546	23.447603
354.362091	35.201637
355.325714	20.354855
355.513123	29.199591
356.260651	19.49193
360.026154	220.73175
370.010803	81.985909
387.03418	137813.59375
387.057495	6032.811523
387.201721	125.84227
387.460815	91.748085
387.606873	65.905205
387.619232	256.558289
387.760315	13.122982
387.917145	13.415321
388.46109	39.830643
388.477264	34.264153
388.582611	71.828598
389.011078	144.118484
389.191376	49.306431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224326
PEPMASS=459.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avitriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1
INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224326
SCANS=12843
137.056976	77.0
151.074799	99.0
155.071884	91.0
237.116562	123.0
251.124634	71.0
255.11763	91.0
327.101166	81.0
338.475372	11.0
342.128876	92.0
357.125916	94.0
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403.176361	71.0
456.729065	25.0
457.467804	52.0
458.244141	41.0
459.751587	21.0
461.248047	65.0
463.223419	91.0
466.246948	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224327
PEPMASS=349.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1480 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)n[nH]1
INCHI=InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)
INCHIAUX=PDOQBOJDRPLBQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224327
SCANS=12844
34.852615	45.470032
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224.057053	1051.787231
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226.083359	74.44751
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269.071594	133.849472
288.076965	55.484116
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313.131348	79.246094
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332.084625	171.372101
349.109497	7341.414551
349.12796	80.4217
350.094116	78.598137
350.105316	419.080139
350.129913	82.038918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224328
PEPMASS=601.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metkephamid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(C(N)=O)N(C)C(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
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INCHIAUX=FWDIKROEWJOQIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224328
SCANS=12845
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118.068321	7160.840332
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224329
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=buprenorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
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INCHIAUX=RMRJXGBAOAMLHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224329
SCANS=12846
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414.265167	1479.803711
468.311707	67815.171875
468.33905	743.315918
468.368958	37.300278
469.512329	28.609734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224330
PEPMASS=374.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FEDOTOZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(COCc1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
INCHI=InChI=1S/C22H31NO4/c1-7-22(23(2)3,18-11-9-8-10-12-18)16-27-15-17-13-19(24-4)21(26-6)20(14-17)25-5/h8-14H,7,15-16H2,1-6H3
INCHIAUX=MVKIWCDXKCUDEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224330
SCANS=12847
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136.051651	2433.208008
136.064453	49.659855
137.059647	4179.381348
148.051544	11253.974609
148.06424	76.171326
148.074783	40.0509
149.021866	65.916527
149.066437	67.158722
151.039047	1176.081665
151.074844	77.771309
165.055191	326.362305
166.06189	520.834473
180.987045	24.6731
181.038284	23.845364
181.066971	67.494629
181.085831	46326.550781
181.09375	31.994614
181.102692	302.868835
181.108139	31.165968
181.476151	14.4255
181.880844	13.323552
181.89389	10.312693
181.964111	13.537264
182.251663	20.065954
182.336426	22.847443
182.368607	11.307551
182.485596	16.607157
182.737579	16.095119
183.293488	13.115951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224331
PEPMASS=585.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefodizime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)
INCHIAUX=XDZKBRJLTGRPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224331
SCANS=12848
65.039146	87.432861
78.033501	234.823837
80.04937	350.449371
85.010292	858.89978
87.007385	95.419289
92.049805	319.459717
95.02314	103.192009
96.007179	99.386429
97.010437	423.55481
97.016335	148.156494
99.000267	80.009323
108.04541	85.226715
112.01973	171.383423
124.008392	203.774033
124.020973	346.296478
125.004524	943.0047
126.012062	997.450012
135.056412	33.78791
139.031189	150.703659
140.993896	79.52047
152.017044	1370.817749
156.0224	415.535034
166.030823	465.193329
166.041336	63.071659
178.992844	69.921898
193.006668	87.38324
197.04837	283.085846
201.044617	533.833923
209.015289	398.879242
241.038437	602.316284
283.030121	90.875458
396.048798	37.641384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224332
PEPMASS=445.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethylastemizole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
INCHIAUX=LAGYWHSFHIMTPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224332
SCANS=12849
55.053627	106.210609
56.049034	147.611694
77.038353	531.443726
82.066803	70.74646
83.028412	51.091663
84.080536	1298.077271
91.054054	495.632935
91.059364	102.433449
93.069862	1158.904053
94.064117	70.886848
96.080482	924.377258
103.053925	670.720886
109.04467	3073.001953
109.052849	101.121155
119.048126	51.146072
121.064751	16195.479492
121.075432	275.167236
121.878593	14.198302
122.111862	21.606413
122.589554	24.371584
134.097702	33.850613
150.092422	139.88089
162.090454	282.084747
172.086105	43.082539
186.102539	97.884201
199.109985	262.359955
202.122314	655.993347
204.137863	6833.257324
205.055969	22.765705
229.145401	393.288239
242.108597	220.318466
280.121918	36.199142
308.14505	53.296627
308.155518	973.924683
308.177002	26.843071
445.240143	1921.262451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224333
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tropapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
INCHI=InChI=1S/C23H28N2O3/c1-27-21-10-6-9-20(22(21)28-2)23(26)24-17-13-18-11-12-19(14-17)25(18)15-16-7-4-3-5-8-16/h3-10,17-19H,11-15H2,1-2H3,(H,24,26)
INCHIAUX=PCIWCYUKRZFCMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224333
SCANS=12850
56.050343	84.984192
65.039032	732.139404
70.065002	1545.174561
77.038551	2219.138916
79.053963	592.513489
80.049622	121.141129
81.07077	107.068871
81.648552	55.912189
91.016502	39.914516
91.054123	83065.351562
91.065544	1708.647339
91.123398	23.587959
91.331154	206.817734
91.337135	156.843552
91.910164	22.04841
92.011169	26.064072
92.02433	150.31749
92.26284	22.097538
93.033951	116.348419
93.069023	189.496658
94.042183	381.573425
96.081718	67.058136
107.013779	101.062798
107.048943	174.224197
108.081039	442.103607
109.065033	604.025696
110.096092	105.228859
115.054665	256.212402
117.069901	396.908936
118.073273	35.675442
119.012146	88.161156
120.020523	256.72113
121.027847	821.257507
122.036034	6891.117676
122.047485	74.052635
129.069275	542.714172
132.080566	123.763016
141.069107	442.702362
143.086609	102.806587
150.031311	1615.644165
157.101364	111.432312
165.054718	20597.425781
165.067123	203.426483
165.078674	32.587738
165.894806	55.053146
166.751724	37.306953
168.044418	40.837933
182.077682	33.465916
199.131638	24.21389
200.078262	70.831963
200.106094	44.162193
200.118164	50.350174
200.129349	61.764614
200.143158	38333.183594
200.15947	300.688507
201.125122	89.316589
201.161163	95.573807
201.363647	59.654385
201.478912	14.20615
201.653992	38.500298
201.792908	23.043125
202.063141	22.16291
381.217163	8620.555664
381.243286	54.745953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224334
PEPMASS=378.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lasmiditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(C(=O)c2nc(NC(=O)c3c(F)cc(F)cc3F)ccc2)CC1
INCHI=InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
INCHIAUX=XEDHVZKDSYZQBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224334
SCANS=12851
39.024063	21.020021
41.03857	68.208229
42.034424	410.882355
44.049568	255.083939
51.021984	25.860359
55.05452	36.657734
56.049522	174.690842
58.065643	158.091156
67.054253	237.522675
68.049515	768.261658
69.033012	199.249588
70.065063	391.981781
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78.033691	1087.982056
78.042625	54.933044
79.054184	1005.314575
80.049507	648.106628
81.012604	116.625694
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90.033279	78.47905
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91.054314	198.150742
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102.033821	47.205959
104.049728	301.338867
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120.078293	75.92662
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127.05262	56.33041
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128.060242	44.123707
129.067276	168.17099
130.065277	399.083679
131.009293	67.934921
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132.081436	456.651306
133.074829	213.210144
134.058563	62.280876
134.097595	58.412117
140.033661	76.680115
142.066498	428.302124
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187.08902	94.170227
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228.115463	87.599007
235.048065	129.397354
251.041977	107.729401
253.056488	207.491287
266.069061	48.944862
267.072113	158.688644
303.074005	300.037903
305.0896	99.001442
309.083832	307.213623
317.078247	22.64543
317.089508	1211.406006
318.078308	55.25354
318.085205	44.43351
321.083099	458.750458
322.115387	18.26972
329.094391	224.568375
330.081696	81.479584
331.101257	21.139776
332.09314	72.346115
333.087769	109.529732
335.101837	1681.390381
340.116821	111.851555
340.126862	118.941612
342.116638	38.716255
342.12323	69.113014
344.09137	105.502693
344.101501	203.44278
347.100006	619.802368
348.099121	32.600262
358.116089	518.147034
360.131989	23163.244141
361.499512	29.932995
376.125946	677.579712
378.142761	17462.667969
378.167328	31.603104
378.211853	28.736717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224335
PEPMASS=460.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224335
SCANS=12852
150.066895	113.337845
236.019119	114.45813
266.029297	853.026123
386.05072	61.977451
460.122864	529.228149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224336
PEPMASS=438.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224336
SCANS=12853
46.968655	45.101509
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262.059174	95.383652
364.071472	370.322601
438.141418	45.5093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224337
PEPMASS=333.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncccc1-c1cnc(N)c(Nc2ccc3[nH]ccc3c2)n1
INCHI=InChI=1S/C18H16N6O/c1-25-18-13(3-2-7-21-18)15-10-22-16(19)17(24-15)23-12-4-5-14-11(9-12)6-8-20-14/h2-10,20H,1H3,(H2,19,22)(H,23,24)
INCHIAUX=HLTLHESLLVMEKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224337
SCANS=12854
78.032776	78.008202
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289.114868	44.173916
301.096375	81.767059
316.120209	166.257629
317.114502	588.138245
333.145905	2410.030273
334.157074	40.856091
334.16803	47.539028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224338
PEPMASS=378.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC334 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C19H24FN3O4/c1-2-3-4-18(24)21-12-15-13-23(19(25)27-15)14-5-6-17(16(20)11-14)22-7-9-26-10-8-22/h2,5-6,11,15H,1,3-4,7-10,12-13H2,(H,21,24)
INCHIAUX=VDYNNEONIWAXDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224338
SCANS=12855
39.023888	69.324806
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223.087662	215.055634
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250.097717	300.091156
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261.137878	223.030273
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272.1586	66.555054
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297.154236	27.868874
316.181915	79.868713
334.156982	60.933559
334.192719	1112.431396
378.181824	3754.541992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224339
PEPMASS=488.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7979809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(=O)N2CC3CCCN3Cc3ccccc32)cc1)c1ccccc1-c1ccccc1
INCHI=InChI=1S/C32H29N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-7,9-11,13-19,27H,8,12,20-22H2,(H,33,36)
INCHIAUX=KAQPKZMTIUIYGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224339
SCANS=12856
65.038025	20.936415
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82.065628	97.187752
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181.064804	38229.457031
181.078705	161.326126
181.083328	107.843063
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300.102417	13285.856445
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300.404663	50.404705
301.053894	33.630878
301.484741	29.575871
302.115692	39.552013
302.598267	23.038778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224340
PEPMASS=485.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
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INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224340
SCANS=12857
64.884705	157.0
68.048897	671.0
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78.033348	120.0
100.075378	540.0
205.077606	232.0
280.110016	55.0
305.210327	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224341
PEPMASS=507.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eribaxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(C(=O)Nc2c(F)cc(-n3ccccc3=O)cc2)N(C(=O)Nc2ccc(Cl)cc2)C1
INCHI=InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)
INCHIAUX=QQBKAVAGLMGMHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224341
SCANS=12858
227.059036	351.81015
334.114288	105.731499
354.110077	111.986176
354.122955	6450.274902
354.134583	267.966705
354.143341	47.703056
354.151154	44.221577
355.136719	100.801109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224342
PEPMASS=349.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BL-1021 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN
INCHI=InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3
INCHIAUX=DOIAVGICIXNFIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224342
SCANS=12859
44.051579	87.503113
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332.22467	13.53608
333.196198	54.968338
333.534729	18.295996
333.621307	16.343525
349.227722	35.411999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224343
PEPMASS=371.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BL-1021 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC=C1c2ccccc2CCc2ccccc12)C(=O)CCCN
INCHI=InChI=1S/C23H28N2O/c1-25(23(26)13-6-16-24)17-7-12-22-20-10-4-2-8-18(20)14-15-19-9-3-5-11-21(19)22/h2-5,8-12H,6-7,13-17,24H2,1H3
INCHIAUX=DOIAVGICIXNFIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224343
SCANS=12860
43.018642	16.267708
136.084122	24.053257
371.208618	36.54451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224344
PEPMASS=472.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terfenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
INCHIAUX=GUGOEEXESWIERI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224344
SCANS=12861
37.008308	203.385315
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233.130432	134.633545
242.190323	436.364105
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248.143661	224.485077
248.203369	78.293633
250.158417	769.229675
252.173676	161.395737
256.2034	69.582664
262.159027	3799.454102
262.171478	161.317261
268.206635	1305.382568
271.231049	107.481812
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280.170288	823.79425
288.17749	316.166565
320.203552	50.961094
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436.300446	69092.554688
436.325195	886.512817
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438.006531	32.346134
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439.845154	38.937428
445.579041	40.104042
454.310211	20733.728516
454.327881	258.809814
472.320587	2910.43335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224345
PEPMASS=387.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2c1cc(Cl)cc2
INCHI=InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
INCHIAUX=IKMPWMZBZSAONZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224345
SCANS=12862
42.034389	282.0
44.979946	682.0
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56.979713	321.0
71.99041	809.0
83.009872	281.0
92.031059	1064.786987
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287.023376	164.0
288.00531	635.787659
293.022064	4537.510254
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312.019135	270.0
313.028076	30900.287109
314.044373	438.187683
319.085693	342.0
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333.046417	317.0
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387.034424	153092.0
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387.606232	164.0
387.618225	406.0
388.019806	356.0
389.012543	162.0
463.75119	162.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224346
PEPMASS=459.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avitriptan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)Cc1cc2c(cc1)[nH]cc2CCCN1CCN(c2ncncc2OC)CC1
INCHI=InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
INCHIAUX=WRZVGHXUPBWIOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224346
SCANS=12863
38.963646	135.0
62.979694	104.0
71.047783	127.0
80.021523	91.0
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123.083153	85.0
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343.152405	85.0
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415.16626	23.0
415.473511	11.0
455.233551	96.0
457.276642	110.0
1132.498047	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224347
PEPMASS=487.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-6971 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1
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INCHIAUX=DSLCRNMTGWECHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224347
SCANS=12864
70.992676	962.012573
114.966209	10865.584961
115.739975	19.450525
116.962761	552.218201
142.998444	1483.415405
160.076324	355.922089
443.182373	39.708771
469.162872	112.830185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224348
PEPMASS=387.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1616632-77-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224348
SCANS=12865
79.051758	257.075256
91.052872	1369.583374
105.069275	2240.01709
105.078354	122.407524
120.080574	175.351089
164.082413	628.915588
268.145874	657.387634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224349
PEPMASS=348.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11985597 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)
INCHIAUX=ZAIPMKNFIOOWCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224349
SCANS=12866
39.018188	92.629646
44.974876	221.605988
46.990719	76.006798
68.047081	1054.252808
85.009598	98.306198
99.025009	56.963482
106.064934	183.955841
108.043938	49.37307
112.020256	237.988525
118.061485	62.555489
137.096054	35.440239
140.015671	714.223389
141.022873	59.679581
158.027084	471.690613
225.061798	55.336102
349.108429	98.623375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224350
PEPMASS=466.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1
INCHI=InChI=1S/C28H39N3O3/c1-4-34-27(33)28(23-8-6-5-7-9-23)15-18-31(19-16-28)17-14-22-10-12-24(13-11-22)30-26(32)25(29)20-21(2)3/h5-13,21,25H,4,14-20,29H2,1-3H3,(H,30,32)
INCHIAUX=NTUIFBYTQPFTLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224350
SCANS=12867
44.045048	638.606934
44.05154	124.797691
56.044083	127.710983
69.068115	131.21965
77.036545	609.520203
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86.094955	8651.138672
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91.052429	368.797699
93.055962	423.127167
93.068748	420.492432
103.052925	1310.011597
118.064445	599.830811
120.080154	59772.628906
120.094284	632.722534
120.812828	31.982658
121.064125	61.722542
121.411736	36.052025
121.676666	41.3237
132.081177	407.455963
172.11322	68.907516
233.164795	3283.313477
246.14827	729.730469
260.166077	85.7052
325.194061	110.606934
348.249176	55.988441
353.222839	5293.749512
354.236725	191.40657
392.27121	2485.984375
392.322937	89.2948
420.263611	210.277039
421.284912	516.91156
438.275635	381.450867
464.289948	153.739883
466.307159	9010.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224351
PEPMASS=316.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4226362 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1
INCHI=InChI=1S/C16H23Cl2NO/c1-15(20)6-8-16(9-7-15,11-19(2)3)12-4-5-13(17)14(18)10-12/h4-5,10,20H,6-9,11H2,1-3H3
INCHIAUX=BLESHHZNRPCXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224351
SCANS=12868
38.010864	102.608871
39.017689	206.61882
46.061008	6509.530762
53.035118	924.680359
55.051167	459.40683
58.061813	3147.155273
65.035721	317.052826
67.051826	899.272583
69.066803	372.877319
77.036659	2359.310059
79.052475	4751.672852
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81.068047	22732.75
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81.078499	121.445221
81.80146	11.008785
82.312187	25.832079
89.037033	550.453491
91.052826	1991.065918
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98.095406	170.539902
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101.037857	390.884583
105.043221	157.176727
105.067871	303.420929
107.084724	495.654083
115.053413	1747.441406
122.998909	3714.531006
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125.016617	188.113251
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149.01384	1068.377319
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152.018311	322.332336
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160.9729	7922.40625
160.986862	112.671402
161.016541	162.293045
162.022919	2299.318848
164.038101	99.717987
172.993027	2266.813721
175.029297	437.200867
176.037415	2598.282471
178.052979	66.044441
182.111252	99.631935
182.976181	246.730774
184.991898	2985.222656
186.990829	478.589813
189.018845	43.335793
189.047424	142.170334
196.992172	6118.435547
198.989609	1164.626587
199.007645	249.935715
202.018204	809.974487
204.014557	117.102585
211.007111	4868.76416
213.003952	913.395813
214.330368	21.281662
215.026657	160.055634
217.075684	158.581299
224.015625	147.326828
225.021744	237.844833
227.02066	219.366898
253.054382	5009.467285
255.052765	845.274902
298.112854	7184.833008
298.124451	116.11142
298.135986	13.095009
316.122498	1971.918457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224352
PEPMASS=446.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spiclomazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CFOYBMUYCBSDAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224352
SCANS=12869
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128.052231	1216.518677
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248.030334	40.711895
260.029999	1620.286255
262.027252	318.82489
274.045197	404.631012
276.040863	176.226547
305.070709	99.567871
446.11264	2969.45752
447.098785	63.369484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224353
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
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INCHIAUX=GWVJLVHNKMLXRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224353
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360.105499	1181.634766
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362.126984	25.834002
378.115845	67.394249
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421.135437	17.936199
423.165283	19.445869
465.18573	377.898956
466.176697	40.388092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224354
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224354
SCANS=12871
43.013508	9856.378906
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166.074936	70.296227
264.107269	88.061409
324.132416	141.652634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224355
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FOTUQDHAUZALNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224355
SCANS=12872
51.019604	240.63504
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141.037109	103.714989
142.043167	160.659988
223.084717	74.835007
265.12558	120.052544
401.174042	936.587769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224356
PEPMASS=299.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224356
SCANS=12873
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281.143158	13.0
959.430176	151.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224357
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=VVUYEFBRTFASAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224357
SCANS=12874
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224358
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=AOOSJYIINXVNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224358
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224359
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=KYRSNWPSSXSNEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224359
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224360
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224361
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224361
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224363
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224363
SCANS=12880
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224364
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=PMWOPVBIFVGOET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224364
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224365
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224365
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224366
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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456.904602	11.863986
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457.164093	19.270288
457.211029	320.839264
457.361298	22.546865
457.564301	25.055996
457.732697	43.53363
458.017944	18.704943
458.096588	15.951221
458.274536	10.283896
458.392822	30.515907
473.216705	278.533264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224367
PEPMASS=439.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1
INCHI=InChI=1S/C25H27ClN2O3/c1-17-9-10-20(25(30)31-2)15-23(17)18-5-4-8-22(14-18)28-12-11-27-16-24(29)19-6-3-7-21(26)13-19/h3-10,13-15,24,27-29H,11-12,16H2,1-2H3
INCHIAUX=DULSVEAHHLLPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224367
SCANS=12884
42.0294	666.75415
43.014088	34.185799
54.030964	80.671318
59.010227	413.786469
67.92366	62.535114
68.047318	75.7145
77.036469	316.492676
89.037239	174.280212
91.053085	698.987305
94.064522	67.815781
102.045166	186.142792
103.053154	3724.366211
115.053612	1410.336792
115.067184	55.167274
116.466049	14.02654
117.05674	1274.844116
117.069061	2003.609741
118.039436	18.737867
125.01474	5836.339355
126.318169	15.17868
127.011635	914.094788
127.025246	101.507744
127.053848	410.394318
128.061813	1362.162109
130.064606	3599.003662
130.070679	55.070988
130.084076	56.938232
133.063156	63.654137
133.086914	72.263809
137.013794	277.175018
138.008438	79.614624
139.009628	39.882599
139.031372	1682.749878
140.017685	19.89876
141.027863	158.477356
142.04007	132.509033
143.073273	121.938965
144.080582	1594.42334
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145.065689	102.419495
145.075912	36.036018
145.088272	1676.939575
149.060898	19.621462
151.018539	382.351624
151.030273	1976.295532
152.025345	391.511566
152.06102	121.607628
153.016312	69.610222
153.046524	597.394226
153.069504	103.834419
154.041397	1922.256958
154.074417	150.906876
155.041565	56.958538
155.06102	176.344299
156.039261	257.315735
163.032272	322.126831
164.024811	210.15419
165.069717	297.537506
165.076675	43.75996
166.0215	45.738224
166.077866	417.322784
167.073669	50.172779
168.058426	324.825012
169.081589	69.195099
178.041992	221.098389
178.07579	123.301453
179.07222	68.460091
179.08609	126.153633
180.057571	11097.530273
180.072357	27.374069
180.08194	164.234909
181.071518	60.446568
181.100082	141.701294
182.054688	1349.879517
182.066711	97.631889
190.081253	57.444988
191.073639	231.497772
191.085571	137.560654
193.087662	447.748291
194.097641	1155.692139
198.068497	1561.853271
200.064087	136.808563
206.096207	143.851791
207.105194	304.883148
208.075851	179.575806
208.112473	1797.433838
209.12001	5199.232422
218.097321	384.699738
221.077927	48.430405
221.08551	62.429356
222.127319	409.545898
224.143524	766.131531
234.091522	1625.380249
235.100601	39.547279
236.107483	2072.565186
238.086304	25.713306
240.100571	70.099525
241.110458	120.678391
252.101257	106.403778
253.110504	367.807617
254.128052	78.625175
266.117065	286.894775
266.125214	98.022057
268.133331	25526.355469
268.153534	62.387489
269.026764	19.051661
269.092743	13.725718
269.594391	16.468487
270.334747	30.092201
282.131104	20.14501
282.138733	93.070305
372.114807	22.859669
378.127808	328.206787
389.13443	116.24765
389.144226	68.43824
404.141937	173.499786
421.167694	180.140289
421.22699	95.801964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224368
PEPMASS=576.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alamifovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1
INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224368
SCANS=12885
51.000771	61.320923
57.030277	986.376282
61.005486	327.029755
63.021084	150.557236
68.020943	33.251232
68.966827	49.566177
70.982819	75.283546
73.00663	73.569504
77.018326	34.225834
77.036011	47.322216
78.043602	100.736748
82.037498	48.383953
83.008423	233.813721
86.977318	30.967335
90.992775	1498.862305
90.999893	109.156364
92.048378	47.421421
93.013298	283.024994
95.048134	38.059242
98.979263	138.560028
102.998466	35.063721
104.96981	31.073971
106.038704	37.027802
107.035278	103.876831
108.04258	64.786308
108.05677	458.926758
109.011497	57.522327
109.049728	586.511047
110.983177	47.167004
110.999969	33.376972
111.996712	35.759285
113.020149	3635.163086
113.030861	65.586868
116.990677	227.415451
118.985977	322.766602
119.036285	105.077019
120.981712	150.449036
121.065849	34.971622
126.01281	41.263187
127.035454	36.329601
128.991058	332.263184
128.996643	43.978928
133.050461	182.820602
134.045715	1753.875732
134.057922	60.856213
135.054504	138.698013
135.064972	293.319641
138.009888	46.260967
138.065491	46.297741
139.005325	47.158016
139.008774	130.178833
139.021149	399.283661
140.011688	40.201012
140.027481	75.849922
141.002548	46.285446
141.014999	248.009506
141.035477	140.972839
146.045715	38.973595
152.025269	88.121071
152.032303	46.795326
155.977905	31.56962
156.984344	71.085289
160.06134	749.483093
160.072479	62.711639
162.077301	168.994598
163.062592	60.265812
165.022812	126.536026
165.077072	60.169765
166.018494	110.657837
166.031174	79.435356
167.038055	50.892021
176.991379	358.782074
178.988434	405.833557
180.033813	47.639893
190.071457	353.870605
195.033508	221.848755
200.989502	148.311005
222.044296	46.127392
228.984924	112.604599
230.048935	37.973808
238.981384	31.660868
238.98941	75.673927
242.052872	30.190525
258.994995	2421.777832
259.051941	105.590881
268.118866	69.119759
269.123657	34.474514
273.066711	53.467201
274.075989	1408.391846
275.071442	45.069317
284.115021	33.990776
300.092133	285.934448
303.010559	62.345863
303.02124	2169.419189
316.088409	58.31274
330.098175	80.210091
330.102753	229.5056
411.057068	37.561707
411.070282	49.394619
436.061401	407.957153
441.021881	78.62606
468.031372	114.094337
476.080017	38.541901
544.06604	58.597664
576.066162	115.208527
576.069031	204.725571
576.090637	36065.234375
576.118042	273.496979
577.041931	34.984562
577.114746	56.274982
578.064453	41.089386
578.085815	208.065979
578.095764	155.063202
578.112915	44.428436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224369
PEPMASS=569.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carotegrast methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)
INCHIAUX=MMHHPKCJJIFLBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224369
SCANS=12886
74.013412	86.244888
91.054497	45.120049
107.071663	52.716801
108.982536	109.121117
110.980186	54.124744
126.996613	32.750786
128.001907	36.819
128.990616	13.056536
144.960129	259.043945
146.957138	186.855957
148.955139	33.834301
149.09697	23.777115
149.106949	669.574402
149.115677	28.020233
162.971756	29.621576
163.974899	39.101803
164.967926	12.491385
172.504242	28.996553
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172.923019	44.886314
172.943741	94.411774
172.955597	29261.601562
172.963669	60.334213
172.968338	218.278534
172.976028	37.586918
172.979141	18.455305
173.056702	18.065042
173.856842	11.379427
174.035889	32.640797
174.052765	20.160707
174.101379	26.870337
174.118179	16.095499
174.133224	22.727993
174.211838	17.409813
174.608429	27.302418
174.90892	26.193201
174.919922	32.246441
174.942093	30.250137
174.95253	18547.384766
174.962326	238.252563
174.969742	76.582649
174.977676	37.143929
175.027649	11.470723
175.089127	20.616787
175.179184	11.934163
175.889313	12.998446
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175.978455	22.972023
176.012344	17.379686
176.09314	27.68535
176.949234	1363.827393
176.957047	23.313585
176.966568	47.71859
177.103317	35.226524
295.133881	41.005795
296.140656	23.376207
320.13974	1036.419067
321.13797	92.354767
322.158752	20.754002
323.157043	48.437702
324.126648	44.958099
335.140625	40.031857
335.151215	22.817707
336.153809	40.012585
336.160919	18.121189
337.162079	30.279655
338.149384	461.263306
348.13446	434.923096
352.167847	28.300247
365.136993	55.844135
366.136658	51.174767
366.142059	186.907471
380.152527	20.589561
380.161133	217.375595
395.17691	36.041363
455.136444	33.153389
466.105896	134.475525
467.11438	45.976467
468.10321	107.629143
469.109619	40.690022
491.103882	311.964294
492.112091	76.837669
493.092896	82.818291
493.098969	194.208557
509.114227	2159.873291
509.131348	30.135866
510.125824	163.431122
511.112762	1890.784302
511.148407	36.548016
513.097351	51.756523
551.127747	10.260129
571.127075	30.362114
571.136963	21.672668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224370
PEPMASS=517.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=balapiravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C
INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)
INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224370
SCANS=12887
81.044144	103.640076
112.049812	223.297409
122.032982	94.461708
134.031662	254.058258
171.014969	28.555065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224371
PEPMASS=404.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224371
SCANS=12888
51.020515	94.0
77.037041	556.0
78.032051	226.164551
89.037415	119.0
102.032936	77.0
104.050797	161.0
104.070595	173.0
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115.054092	90.0
115.059143	101.0
116.049583	717.0
117.055786	785.0
127.189934	111.0
130.02861	1477.947754
132.622696	15.0
142.05188	370.844971
142.086334	85.0
143.046494	34.0
144.043823	224.0
152.073547	74.0
164.069443	96.0
164.085541	65.0
168.044357	89.0
170.045761	287.0
192.082016	107.0
192.088806	91.0
208.273941	11.0
217.089569	88.0
218.08577	241.0
219.091827	858.0
219.100525	85.0
220.076096	293.0
247.087433	11982.719727
248.06665	59.0
248.202713	26.0
248.333878	21.0
248.489975	61.0
249.367035	21.0
253.128662	91.0
778.962524	11.0
1129.601929	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224372
PEPMASS=426.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224372
SCANS=12889
97.065147	12.170668
123.043961	31.658621
130.027374	17.678375
247.086472	139.402664
341.155426	30.091358
352.140625	34.287827
426.178619	3920.256592
426.197754	44.364925
426.204498	27.292177
426.22522	33.043995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224373
PEPMASS=413.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Treprostinil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21
INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)
INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224373
SCANS=12890
107.081406	61.075798
355.222473	118.887741
395.222839	90.988106
413.228424	4318.979492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224374
PEPMASS=348.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naproxcinod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2
INCHI=InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3
INCHIAUX=AKFJWRDCWYYTIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224374
SCANS=12891
74.859108	11.0
80.517693	11.0
116.062065	26.0
129.070038	237.0
131.050156	125.0
142.075104	81.0
155.083069	227.0
158.071838	94.0
170.072189	79.0
170.822662	20.0
171.078964	302.0
185.096191	524.571411
191.030182	11.0
198.1017	96.0
211.110016	128.0
213.125259	57.0
215.078659	79.0
261.106781	79.0
336.284851	11.0
1133.130737	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224375
PEPMASS=370.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naproxcinod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2
INCHI=InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3
INCHIAUX=AKFJWRDCWYYTIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224375
SCANS=12892
30.237028	11.0
34.5923	11.0
55.051037	101.0
69.068115	96.0
73.062569	11.0
86.146034	28.0
95.085808	115.0
122.104965	124.0
123.080551	85.0
147.115646	89.0
170.127487	11.0
171.083466	92.0
192.997589	11.0
240.150665	111.0
262.049194	11.0
294.122437	71.0
294.133209	124.0
389.356873	11.0
472.612823	20.0
1134.526978	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224376
PEPMASS=355.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etretinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)c(C)c(OC)cc1C
INCHI=InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3
INCHIAUX=HQMNCQVAMBCHCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224376
SCANS=12893
57.065567	117.0
65.037621	89.0
91.050949	79.0
93.06881	116.0
105.067993	92.0
109.036255	11.0
121.064125	49.0
131.945282	51.0
134.070007	11.0
135.079391	118.0
137.096664	123.0
149.097763	87.0
153.068771	89.0
166.614075	11.0
172.085388	87.0
186.850662	11.0
201.123962	47.0
234.142883	53.0
252.107681	29.0
294.160156	57.0
298.152252	95.0
300.614319	11.0
355.287079	354.012268
355.301025	126.987717
455.0112	11.0
515.414795	11.0
779.628967	11.0
911.820496	11.0
929.490845	11.0
999.502991	11.0
1030.061646	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224377
PEPMASS=386.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAMIFYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
INCHIAUX=VVUYEFBRTFASAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224377
SCANS=12894
42.040272	574.065552
44.055256	559.733093
44.05904	61.553112
45.038849	480.94342
51.027107	87.203911
54.038296	420.759308
56.053482	377.250519
57.050301	132.038605
58.068695	955.551453
60.047646	137.595642
65.041962	220.944183
66.036644	79.936287
67.031906	65.591339
67.044678	262.728546
68.05217	1214.033447
69.047592	874.190186
70.067688	1093.890625
72.083038	3122.488525
72.090561	68.403419
77.040382	1474.805786
79.056396	3135.387939
80.050804	143.315521
80.064339	59.018372
81.046906	197.987122
82.031029	98.940681
83.062378	109.822594
86.098427	185.966125
88.077484	608.806091
90.092316	569.647156
91.055618	8393.035156
91.066566	89.684959
93.044792	139.460693
95.061615	4934.211426
95.07074	158.742172
96.04631	317.408539
96.05867	117.51738
97.04158	210.407394
98.096405	489.21228
98.103271	167.584457
102.04792	82.430374
102.09214	6133.673828
102.103554	158.544159
103.055206	1820.592773
103.065811	60.659214
105.039062	91.526146
105.046051	69.930031
105.070793	64611.835938
105.083565	875.181213
105.368835	92.219849
105.375305	84.564705
106.038094	86.621674
107.025612	184.229248
107.061111	232.291321
108.032906	330.189453
108.056099	565.2229
109.073944	99.644234
110.071854	221.315536
115.054062	463.036133
116.049828	211.890808
116.107437	9134.438477
117.069641	857.834106
119.0485	115.119064
120.056343	91.358665
121.064514	72.871056
122.071655	62.872284
123.055656	3009.68042
123.065659	93.861763
124.051628	91.802727
129.070908	326.771545
130.064529	241.936371
134.071884	732.880249
136.051361	83.113083
142.06459	252.954117
143.073471	90.887779
144.080887	1060.453247
149.084	96.070702
154.063461	65.888115
155.070282	75.8927
156.078964	206.964233
156.08226	176.900726
157.076157	165.385269
162.065964	706.293945
165.077545	83.200066
166.061829	113.683495
169.075073	135.127213
169.081085	80.859215
171.09198	499.172546
173.108841	76.490593
180.076569	413.942413
181.070938	97.437096
182.060272	59.201973
182.083344	86.497063
184.086304	120.828934
185.107162	86.750793
193.071594	5815.979492
195.093826	85.570892
208.107285	85.933342
212.118713	598.496094
219.087952	324.00882
223.085617	81.948036
240.113754	1529.497925
240.149292	60.533283
241.109558	75.04258
251.149963	68.465149
253.14473	63.820042
268.093994	64.060371
269.102814	193.244522
271.118713	67.518127
282.111023	190.226639
297.083344	136.655014
297.100861	96.894455
297.120972	79.256958
297.135162	89586.875
297.155212	1660.650391
297.63562	123.937469
329.201355	73.171532
342.186615	106.957199
342.192627	78.670578
343.197113	120.562134
368.208221	1105.833618
386.218872	14944.585938
386.241333	110.352722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224378
PEPMASS=487.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-6971 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1
INCHI=InChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)
INCHIAUX=DSLCRNMTGWECHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224378
SCANS=12895
70.997818	407.329254
114.967331	4431.404297
114.979286	41.602417
116.963348	104.054611
142.998764	628.94165
160.077362	85.188492
186.091995	80.862503
371.195618	57.441456
425.172943	223.847382
451.152405	35.661255
469.160919	293.783844
487.174438	181.61264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224379
PEPMASS=466.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1
INCHI=InChI=1S/C28H39N3O3/c1-4-34-27(33)28(23-8-6-5-7-9-23)15-18-31(19-16-28)17-14-22-10-12-24(13-11-22)30-26(32)25(29)20-21(2)3/h5-13,21,25H,4,14-20,29H2,1-3H3,(H,30,32)
INCHIAUX=NTUIFBYTQPFTLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224379
SCANS=12896
77.040169	34.4063
86.098137	1069.412109
93.059746	134.139664
93.071007	85.109612
118.065308	51.042286
120.081024	6670.550781
120.092194	42.419933
233.164017	315.177032
246.148666	207.504547
353.222443	591.414246
363.20517	44.360771
392.272003	260.882385
420.263153	89.987106
466.306946	1025.616699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224380
PEPMASS=316.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4226362 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1
INCHI=InChI=1S/C16H23Cl2NO/c1-15(20)6-8-16(9-7-15,11-19(2)3)12-4-5-13(17)14(18)10-12/h4-5,10,20H,6-9,11H2,1-3H3
INCHIAUX=BLESHHZNRPCXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224380
SCANS=12897
42.039646	100.912445
46.070679	2041.12793
53.043194	347.638245
55.0578	295.258148
58.069145	1215.882446
65.040771	53.868195
67.057373	372.94751
69.072563	116.609718
77.040138	775.336426
79.056213	2140.259766
81.071701	7191.966797
81.080353	66.681664
89.039131	188.565323
91.056076	767.582825
93.071419	1220.428101
95.050629	59.137524
99.000778	261.382904
101.038933	97.00502
102.047798	235.880356
107.085419	108.60421
115.031952	103.953018
115.054947	612.178589
122.999535	1101.893677
124.996994	90.944649
126.004562	108.813301
132.960358	241.539932
137.015823	477.685791
141.070786	400.435455
149.016495	373.445496
150.023453	786.511292
158.976227	21298.861328
158.992874	231.153214
159.854401	11.798355
162.024048	555.966309
172.991486	603.144958
174.987076	89.156906
175.03125	125.736298
176.038071	818.740417
184.991501	1354.633423
196.991486	1951.777222
198.987946	349.4617
202.018738	254.806717
203.060486	95.298569
211.007385	1693.099121
213.003159	131.317856
217.077972	106.860863
225.023224	107.515663
253.05452	2192.912354
253.183563	27.152517
255.04953	127.144562
298.112366	2915.060059
316.123871	655.667725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224381
PEPMASS=432.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06459988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1
INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)
INCHIAUX=ODMXWZROLKITMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224381
SCANS=12898
55.021923	397.056671
55.058342	169.241684
73.056175	39.550243
82.066757	2168.958008
85.065895	135.057724
114.091492	1393.991821
168.099136	336.516388
265.059418	266.610657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224382
PEPMASS=465.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3
INCHIAUX=GWVJLVHNKMLXRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224382
SCANS=12899
42.039852	60.617279
43.024033	74.094566
44.055923	373.00293
56.053879	125.488747
57.061108	192.14505
57.065327	25.646311
58.06916	1500.291382
70.068039	564.374268
72.083313	6995.60498
72.092041	48.62719
73.0793	44.028172
88.077538	64.209846
91.057777	55.028748
94.042076	52.097996
109.065262	217.28688
115.054802	1132.722412
115.063179	14.862143
119.049881	29.512472
120.056404	41.90345
121.065819	620.559875
121.928352	14.847066
133.063797	115.33107
135.080032	194.403214
137.059692	2060.228027
137.067474	116.198616
137.074203	29.113417
141.069977	255.935303
149.059372	188.751862
150.013	112.219376
151.01976	45.394768
154.064987	52.743477
156.044952	106.75666
156.079147	34.49052
159.012482	24.667894
159.02626	6969.206543
159.042191	14.660375
161.02327	186.380249
161.059021	331.791016
163.074951	102.561584
165.037262	103.916656
166.06633	81.536148
167.073196	143.081207
168.080368	1049.387695
168.085281	21.028873
168.090942	48.273415
171.024307	78.956505
172.031937	26.473555
177.055054	136.311523
181.088013	18.27869
185.029633	88.173454
185.042267	104.070374
186.037628	80.509926
195.067215	34.269253
196.079987	60.367207
198.038651	61.63707
200.016312	385.247192
200.052902	7989.864258
200.063553	41.866768
200.069305	80.927147
201.048264	29.110643
201.330719	19.080149
202.048706	176.864655
210.090225	30.638296
212.052612	40.955235
213.063507	16.465689
214.028351	37.913982
219.066162	57.291416
224.052017	62.842079
227.883545	14.117944
227.92189	48.075138
227.987686	26.125135
228.007492	39.718719
228.016022	25.085131
228.022858	37.577103
228.033585	19.531399
228.047607	42616.03125
228.056137	47.077965
228.065445	179.143417
228.528015	13.457308
228.561157	19.30353
228.72226	13.62943
228.86235	21.848309
229.041794	72.006516
229.254578	29.226107
229.273605	21.264118
229.322586	13.602568
229.344513	13.785581
229.49765	17.415888
229.659119	14.27038
230.025497	16.264572
230.03421	25.901909
230.043808	886.50946
230.178192	16.133039
241.048935	26.498081
241.054855	1475.935913
242.060654	176.331421
242.072983	54.988457
243.053497	28.042545
257.052979	19.047384
257.112183	46.699127
273.095642	74.396515
273.106232	701.163879
284.072479	133.849945
304.078308	34.487011
333.112061	57.862915
360.104706	1639.051147
362.120178	559.960632
363.127502	49.589424
378.114105	223.985657
405.15921	86.517349
405.166168	48.112114
420.12619	192.740311
421.129944	55.775337
423.171539	31.099552
465.173004	17.263702
465.186279	358.347565
465.18988	66.991859
466.19632	36.503933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224383
PEPMASS=324.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10645986 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-11-3-15-13(14)17-12(11)18/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=MTDXLSMCTQDWID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224383
SCANS=12900
79.022942	114.0
125.027794	127.0
148.063477	124.0
153.052643	93.0
162.055084	76.0
241.943985	94.0
323.190369	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224384
PEPMASS=401.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162710 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2
INCHI=InChI=1S/C19H24N6O2S/c1-3-24(12-15-5-6-16-17(11-15)27-14-26-16)9-4-8-23(2)19-21-18(22-28-19)25-10-7-20-13-25/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3
INCHIAUX=FOTUQDHAUZALNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224384
SCANS=12901
51.027634	108.371284
77.040909	987.905884
79.055969	1117.556396
105.034523	921.820557
135.044281	20792.822266
135.057938	187.960678
135.125549	30.464142
135.408035	11.736157
142.041077	76.321716
222.083908	32.161896
251.107254	84.357483
279.139862	47.491947
356.115051	119.326088
401.174286	303.657959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224385
PEPMASS=299.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nialamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224385
SCANS=12902
51.028446	357.805817
55.022263	452.955139
65.041267	339.316315
66.036705	500.967468
78.036026	3142.059326
79.043564	3538.286377
79.050735	79.882439
91.044426	97.652077
91.055618	12519.231445
91.066559	155.371399
92.038933	34.340118
93.045891	1169.833008
95.06144	210.784409
105.04525	3316.106689
105.056198	149.822327
105.070656	344.898956
106.029434	3298.94043
119.024567	108.395203
120.054474	239.94223
121.028481	58.818089
121.040062	5823.845215
121.04834	106.522461
122.038742	102.006363
122.071945	93.586227
123.05587	2602.570068
124.041046	51.61808
132.055084	742.131226
137.033997	81.588295
137.0569	225.586212
138.066376	2160.92627
150.066299	4755.321777
151.061859	118.002335
162.091949	197.877502
164.081757	114.120544
174.063568	77.875999
192.072327	124.751007
192.077881	380.541595
240.113205	94.582016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224386
PEPMASS=387.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1616632-77-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224386
SCANS=12903
45.268482	81.0
54.551483	157.0
54.556122	45.0
56.121437	69.0
65.040489	128.0
77.040558	207.0
79.054558	504.0
81.036171	97.0
91.055702	613.0
98.060181	130.0
103.056969	111.0
105.070641	9310.0
105.082039	213.0
105.462379	36.0
105.693146	39.0
120.08152	121.0
122.056725	116.0
131.08432	77.0
146.371292	127.0
164.064636	95.0
164.081146	1369.673218
184.777206	11.0
225.10054	67.0
268.144714	2449.0
268.154297	72.0
269.408264	23.0
386.200287	62.0
577.93988	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224387
PEPMASS=383.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB 204070 hydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
INCHI=InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
INCHIAUX=AOOSJYIINXVNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224387
SCANS=12904
39.029987	361.527863
41.045567	538.691956
42.040615	276.726685
44.055576	860.168335
55.0592	358.078247
56.053425	699.372498
57.07399	860.864563
58.069393	2139.853271
68.051598	92.615227
69.061401	101.145508
69.07299	1660.102173
69.080711	96.780159
70.067993	1636.970825
72.083435	144.302429
79.057007	80.273727
81.072327	204.624435
82.066467	486.747772
84.081429	154.410553
86.09832	407.142212
96.082001	170.510223
97.090378	59.872364
98.097466	12379.865234
98.106842	188.523956
99.995544	414.67511
100.113319	1526.406738
112.112411	1828.228027
112.127213	24.33621
120.044441	76.173248
125.119347	134.24556
126.128014	352.029968
138.994339	149.450165
148.039474	638.908752
149.038986	107.987175
149.055847	97.714211
154.128769	58.328449
154.15892	48189.390625
154.174362	417.887085
154.189346	29.822332
154.520752	26.42914
154.681274	19.593241
154.865387	25.486349
155.033905	25.702433
155.556885	21.492178
155.593323	10.309554
155.984604	4534.229004
155.994827	146.996796
156.020859	323.741974
157.980957	781.884644
166.99054	249.4263
172.168839	408.464172
183.979477	3206.898682
184.015884	211.582947
212.011032	25668.207031
213.287476	52.135036
213.734344	13.26707
213.974899	55.356411
214.007568	3627.22876
383.172516	113.936646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224388
PEPMASS=537.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mozenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2
INCHIAUX=KYRSNWPSSXSNEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224388
SCANS=12905
77.041321	518.432129
79.055679	1092.412231
91.055084	554.344543
94.065849	106.326523
105.070816	83.386177
106.007355	118.568962
106.054314	104.156204
106.066177	21308.310547
106.08046	277.516174
106.431915	57.651855
107.483948	13.654886
118.065926	1642.198975
118.077202	108.179199
120.081276	1351.424072
121.076607	95.030243
130.065109	140.192993
132.080933	97.945877
149.071121	407.681183
167.08522	160.047943
182.097595	211.872665
194.096405	2311.667236
196.10997	70.688667
209.107773	426.891846
211.122894	6731.750977
212.144211	30.263006
225.138123	120.332413
252.120331	58.231804
266.15387	128.99617
327.170044	310.718842
356.172821	269.92627
369.223083	87.312737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224389
PEPMASS=569.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftizoxime alapivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)
INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224389
SCANS=12906
41.045162	82.871223
44.055481	635.621704
44.985561	33.510525
54.037861	81.327515
56.973633	36.207352
57.073879	3969.038818
57.079689	85.861473
68.053131	24.442818
74.008507	50.429451
83.991928	34.192856
85.066902	82.988365
98.007309	19.718733
99.002975	35.592926
99.987076	23.607956
100.040764	31.04546
100.994156	26.663023
102.001549	191.001999
112.02375	92.168167
125.004509	466.653534
126.000427	31.902836
126.012108	1866.543579
126.021149	65.765648
126.02832	29.689693
127.013664	76.639778
127.978508	73.475914
128.00885	145.262939
128.106552	183.361069
140.997879	69.897995
141.003372	48.078224
144.010773	199.026321
151.989838	30.340004
152.02742	52.054974
153.012344	54.058945
155.014053	65.491875
156.02269	282.321167
156.103134	98.11512
158.016693	33.818893
166.028351	138.998657
166.037994	36.440968
181.027115	40.129452
182.025146	111.043785
183.033691	96.292084
184.016449	43.097946
193.016647	78.031441
197.050186	415.348785
198.058533	67.528816
199.993057	141.902847
201.045242	45.509342
208.993271	45.646835
209.012665	105.95723
210.021362	268.268341
211.991196	52.394089
211.995377	114.837563
212.017029	23.881491
213.042404	44.492092
225.041687	125.320152
225.998779	24.602966
227.005371	1309.287109
227.058014	120.732437
227.063751	49.561119
228.012604	73.093498
229.001923	136.32045
237.001236	69.47261
237.972809	127.887772
238.016174	143.771683
238.07663	35.515968
241.02095	155.944153
241.038834	613.510864
242.031311	28.034479
252.986954	81.14283
253.021866	22.764074
253.04332	27.247772
255.055786	80.117912
257.006317	38.953568
257.018738	159.214722
258.023346	452.557098
259.034119	92.183533
268.084259	40.344204
281.056641	525.85199
281.067902	24.558855
282.052002	27.659401
283.033752	19.036728
283.055786	53.28825
284.080322	101.079094
285.000366	21.397373
285.011566	733.793274
285.035065	35.407093
287.005371	66.275497
296.080231	88.815453
298.042816	1440.730469
298.077454	30.712008
299.035431	64.04628
299.049561	73.381882
300.035675	126.779503
309.012909	34.781231
312.076752	101.723465
319.036255	30.241402
322.043671	26.347437
328.053741	105.850578
329.052979	26.854181
329.060303	182.635071
329.065247	86.734749
337.006042	51.386093
352.01535	21.823732
356.048737	332.33609
357.057556	42.811153
358.043884	38.543812
366.033966	159.703308
367.030609	34.095974
384.042908	3068.202393
384.072723	55.443672
386.033691	63.275272
410.0625	76.624237
437.075653	56.952969
455.080444	812.467163
456.126678	24.329037
457.091553	22.959148
468.093872	47.425327
469.08667	29.588478
498.110596	111.701935
498.115845	66.502129
500.118866	25.624611
539.135803	45.172489
539.143799	20.737556
569.153503	45.053162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224390
PEPMASS=591.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftizoxime alapivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)
INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224390
SCANS=12907
94.027863	27.630035
219.032913	21.55275
248.985428	32.134743
267.120819	25.908417
275.005127	33.608696
275.04129	36.917717
303.039154	45.077923
320.011139	36.755093
320.024384	1701.901611
320.049774	12.341765
321.022369	21.78182
334.056	42.496532
351.041809	41.280476
351.049347	22.027321
477.064056	33.581966
561.1203	48.755646
591.124939	31.85383
591.133667	118.784607
591.140442	56.797123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224391
PEPMASS=484.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H23Cl2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=PMWOPVBIFVGOET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224391
SCANS=12908
44.018967	111.0
53.513783	55.0
56.335747	130.0
68.053413	197.0
77.603989	81.0
78.034843	156.0
80.037804	297.0
81.077171	27.0
96.054985	112.0
98.656731	28.0
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172.926117	31.0
172.9552	10357.180664
172.971558	250.0
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174.953094	2610.446533
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191.267929	27.0
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198.101837	890.0
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203.999619	86.0
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223.11142	183.0
223.522156	25.0
224.000427	206.0
224.118195	2922.35083
224.344757	45.0
225.159439	46.0
227.072433	23.0
236.024658	45.0
236.084976	74.0
236.117981	14893.419922
236.134705	63.0
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236.628265	44.0
236.956955	34.0
237.027069	44.0
237.127838	248.109055
237.336685	24.0
237.501251	24.0
239.994476	230.31897
241.978195	102.0
251.122192	115.0
253.143204	146.0
253.148895	80.0
254.125778	164.0
254.129883	176.0
264.115784	282.0
267.989716	88.0
269.996338	78.0
282.121796	520.0
282.126495	322.0
296.15802	108.0
299.068024	30.0
301.029541	44.0
342.050659	114.0
358.097382	95.0
365.055847	101.0
373.110443	157.662155
392.068268	80.0
396.015259	142.0
406.545349	60.0
407.071198	56.0
409.076385	43.0
409.09726	630.605957
411.102386	146.0
425.093658	1964.679688
427.090515	715.418823
453.075043	250.375275
453.088135	215.624725
453.108063	77.0
455.085266	142.0
467.119171	113.0
483.237244	43.0
484.128418	75.0
485.127655	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224392
PEPMASS=472.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1633350-06-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)
INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224392
SCANS=12909
42.04377	99.49028
44.055504	438.788055
55.022144	1895.679077
55.032658	128.2556
56.054501	170.855743
65.041641	93.747215
67.056908	282.00412
68.052116	159.163422
69.071579	89.516464
70.067589	187.376404
72.047112	59.927197
77.040741	278.146667
79.056419	1773.732544
80.052589	401.56543
81.070709	89.804993
82.066589	590.995422
84.045609	858.851074
91.055496	634.40271
93.034271	289.383972
93.070992	641.743469
94.052971	76.704636
94.065155	60.234669
95.08654	891.031067
95.092972	44.713886
96.082138	841.277222
98.096481	65.130089
105.070618	1240.876587
107.04953	197.522308
107.072403	122.052368
107.0867	799.547607
110.097107	127.558174
112.113022	1386.374268
120.080063	362.413452
122.048553	125.24884
122.096741	2959.224609
122.105309	60.103104
124.112495	1564.564209
128.046127	68.511162
132.079865	76.356583
141.069077	25.620232
142.052307	49.304646
148.112595	49.060726
166.122467	1247.505615
169.065079	56.723797
170.047531	531.454163
176.105606	160.709122
178.123123	385.131775
184.039246	63.517323
208.077286	20.336884
220.076797	171.720108
224.083008	71.409111
227.10025	75.744568
235.085785	64.142929
236.070496	48.855259
263.080994	65.323105
264.115082	305.165955
278.09433	843.945862
279.087067	65.579727
280.109863	47.861202
288.110474	62.22961
290.092163	8973.631836
290.115814	48.641056
291.086609	28.932539
304.105774	144.782288
308.101105	103.621475
308.108673	49.174702
332.104065	151.836945
344.137238	57.048729
372.17218	868.513428
373.168701	78.010513
384.169861	723.546265
401.198761	788.884705
414.194885	71.717476
429.229004	14.650703
437.192963	192.052261
455.207489	27963.916016
455.231903	45.968597
455.23642	73.82502
455.281403	18.00388
455.292999	25.943687
456.234253	118.27951
456.242676	40.425873
456.253601	23.606493
456.353119	40.000065
456.893768	13.229518
457.204071	19.155693
458.068695	10.544533
473.217957	334.300476
473.235596	14.539818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224393
PEPMASS=494.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1633350-06-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)
INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224393
SCANS=12910
312.074432	30.104456
477.189331	156.773422
478.177399	16.495331
494.216431	1041.906372
495.190613	18.330404
495.205322	48.65279
495.214539	86.450165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224394
PEPMASS=556.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fiduxosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2
INCHI=InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)
INCHIAUX=WDTAYDBPNYFWDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224394
SCANS=12911
42.0425	25.874695
44.055012	57.599091
55.057724	29.245726
82.068497	40.843773
84.082329	678.210266
121.066811	24.199697
123.081657	31.88998
137.059677	31.233784
147.082809	15.014291
148.049011	26.742987
149.057541	35.963062
161.059601	38.406143
161.095917	27.016607
189.091187	31.888668
204.099472	37.931576
206.11731	147.665359
260.165314	124.428886
280.017883	114.860779
297.032654	24.003197
297.037109	15.489302
297.045074	424.413177
309.04306	326.898285
351.089935	391.813782
351.095123	100.290054
353.087402	36.861248
380.112366	23.058578
380.119812	33.459278
380.125366	32.137676
381.117371	72.441025
556.183044	73.583374
556.201721	3370.70459
556.245483	26.668999
556.270508	46.713802
556.986633	10.784326
557.222595	45.985195
557.233459	29.829693
558.189148	60.569008
558.196533	126.263245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224395
PEPMASS=439.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1
INCHI=InChI=1S/C25H27ClN2O3/c1-17-9-10-20(25(30)31-2)15-23(17)18-5-4-8-22(14-18)28-12-11-27-16-24(29)19-6-3-7-21(26)13-19/h3-10,13-15,24,27-29H,11-12,16H2,1-2H3
INCHIAUX=DULSVEAHHLLPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224395
SCANS=12912
42.040016	347.306396
44.054962	102.929756
54.037735	94.239937
59.016808	692.085876
68.051079	55.467258
77.041374	305.252289
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103.060471	45.926403
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125.015533	4354.427246
125.023537	67.380409
127.012123	565.367737
127.054604	481.111206
128.062088	897.9599
128.069321	83.928345
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139.031097	950.312256
141.028931	139.276779
142.040222	60.656345
142.066422	48.486366
144.080444	919.395935
145.063263	130.271133
145.088867	1548.832153
151.02037	303.474121
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152.025879	368.292023
153.046967	99.830971
153.072067	31.333492
154.042419	1513.137939
154.065155	59.072144
155.060898	55.531155
156.039917	90.50618
163.031494	245.622269
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165.032623	101.6604
165.06778	193.330704
165.073334	148.595322
167.085678	339.53009
167.090591	32.445621
168.057693	181.521713
178.040817	229.157791
178.076569	58.85091
180.057281	8618.030273
180.068146	143.568207
180.080124	110.643761
180.093781	65.955383
181.099716	117.994438
181.399384	13.113638
191.070328	141.527939
191.086578	127.713936
192.080338	178.591095
193.088638	413.193787
194.088974	61.051872
194.096909	543.277588
195.118729	42.365528
198.068283	1145.689575
199.066727	65.007484
200.065201	198.924637
206.097885	92.317184
207.103409	109.205048
208.111938	1800.833496
208.120636	22.845932
209.089493	17.17408
209.11998	3684.113525
209.136276	34.052303
218.098267	272.947479
222.127029	271.384399
224.144043	330.324127
234.091995	963.154297
235.095169	50.967407
236.098145	52.575779
236.107239	1244.017212
237.113403	44.638092
238.085953	101.544739
240.10437	42.181953
252.099716	60.119194
253.107269	254.378479
253.113892	216.193649
254.119064	423.46579
266.114471	116.015701
268.133362	20092.03125
268.153137	151.486618
269.104065	12.464445
269.148102	141.696686
270.431488	10.073306
282.139191	142.286713
295.147217	31.440073
378.136169	83.521973
379.130188	62.494255
389.141937	148.672073
404.14209	150.89537
421.169281	259.190277
422.161713	23.399694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224396
PEPMASS=576.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alamifovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1
INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224396
SCANS=12913
43.023716	64.718697
57.037563	816.503723
61.011791	315.80661
63.027393	168.0513
64.981293	49.340569
65.023483	95.605629
68.974152	31.035969
73.011505	56.423412
77.022636	40.362846
78.048264	167.31015
81.046616	30.179377
83.012802	254.79863
90.99585	1166.931152
91.001472	156.645935
93.015549	247.34491
98.981918	108.483276
106.041817	52.851822
107.035904	41.30801
108.057381	766.874634
109.010681	112.220322
109.052399	340.886353
111.027596	55.456417
113.021408	3334.19458
116.99115	157.855194
118.987137	252.978622
120.983307	207.072845
121.067245	37.16938
122.067741	65.456345
126.01355	11.714706
126.97644	36.241825
127.041641	27.968962
128.990723	336.005402
128.997437	40.055172
133.050583	117.741219
134.046432	1142.379028
134.059753	22.365995
135.067291	288.172119
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141.016022	154.015411
141.03801	39.198082
147.065659	35.724331
151.009033	60.852783
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160.061951	784.148071
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162.076523	78.540871
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166.022202	83.251335
167.038544	75.587463
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226.07399	31.050013
228.986053	117.342461
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238.988037	83.519325
241.09848	56.622841
258.046783	47.457283
258.995483	2432.783936
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273.067352	11.782571
274.075531	1473.400024
275.073975	59.012482
276.069305	87.8349
300.090057	162.637558
302.069641	67.659676
303.021637	2639.268066
304.027435	117.415253
316.089111	27.31897
330.100647	432.173462
331.095978	21.720139
411.063446	123.155151
436.061279	308.208862
441.007263	30.899866
441.022888	75.580544
468.033447	68.912254
561.056335	44.849651
575.77771	15.123727
575.920715	14.58149
576.044739	40.618256
576.091248	35701.925781
576.120056	299.408997
576.128601	14.386643
576.287231	33.102654
576.320007	27.612337
576.644531	30.609949
576.830322	15.020915
576.864258	22.364149
577.070862	214.355682
577.305908	19.510799
577.513306	18.80641
577.643616	29.403683
577.789001	37.915691
577.812988	13.418489
577.839417	24.07061
577.952698	12.031246
578.009338	19.252592
578.066101	112.176262
578.762085	26.770334
578.830627	14.209518
578.957947	29.691519
579.079407	24.769867
579.888306	20.169304
580.705566	19.964069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224397
PEPMASS=569.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carotegrast methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)
INCHIAUX=MMHHPKCJJIFLBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224397
SCANS=12914
108.984642	84.468384
144.960327	118.732246
146.961395	39.087776
149.108093	259.057831
172.907547	22.797461
172.934372	27.123325
172.939957	28.192991
172.955399	15597.258789
172.968658	171.648514
172.98558	33.842464
173.936356	14.079783
173.947891	11.836757
174.101212	39.21191
174.852737	19.087988
174.940231	40.808983
174.952438	9067.833008
174.963501	111.537811
175.117874	18.25732
176.948547	541.723511
320.138611	597.720215
321.151093	33.804588
335.14679	126.9561
338.148743	209.991043
348.129456	72.913811
348.135406	188.551407
366.135406	61.965401
366.146851	112.307098
366.15799	22.905146
380.154236	59.21809
380.162445	66.261787
380.170288	50.692608
381.166046	22.257357
466.109741	119.423012
467.121277	24.5198
468.106293	53.579197
491.106171	299.708313
493.102478	156.948853
509.099335	48.308235
509.114075	1467.736206
509.154022	29.592327
510.099701	21.925438
511.108948	158.407303
511.112946	936.91925
511.147003	38.316147
569.145752	29.035755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224398
PEPMASS=517.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=balapiravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C
INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)
INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224398
SCANS=12915
110.023483	174.905853
112.050362	626.907715
122.0336	241.218964
122.037491	92.536156
124.051308	109.384354
134.03299	177.74144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224399
PEPMASS=426.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224399
SCANS=12916
219.088318	30.374443
247.083878	56.214893
295.152557	27.814026
426.101868	31.005829
426.179108	3454.628418
426.211853	49.860744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224400
PEPMASS=404.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224400
SCANS=12917
51.027283	55.633873
63.026146	24.874863
77.040817	727.223999
78.035271	319.603027
84.081734	141.152145
89.039581	234.23233
92.051682	34.485741
102.03508	143.752213
104.050262	128.045975
105.034561	16.332926
105.044075	34.189342
109.054489	24.832436
116.049774	1242.322021
116.060432	54.639309
117.0495	27.602509
120.044434	62.869976
130.029037	2452.650146
130.039902	288.742096
130.78035	19.265184
134.061432	36.915817
141.045883	30.846823
142.052505	560.046875
142.088104	53.609997
144.043793	267.307648
158.118469	97.621208
165.070404	112.652328
166.072403	39.679173
169.039261	21.81316
169.053528	40.319958
191.072845	172.268082
192.06778	15.743201
202.066055	36.556969
204.079666	25.097879
217.076065	29.021507
218.082977	310.107452
219.092026	1762.519043
219.108536	47.425339
220.070282	16.030218
220.075012	399.665375
220.100418	34.432747
247.061935	16.969093
247.075195	32.29686
247.086517	22699.494141
247.104599	112.846474
247.282745	18.197216
247.881332	11.650599
248.081711	11.958754
248.102341	19.012066
248.110626	18.527016
248.390533	14.872292
248.594894	18.508612
248.636124	25.752176
248.910568	22.107113
248.981873	12.226447
249.044205	11.240271
249.847885	13.190262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224401
PEPMASS=413.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Treprostinil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21
INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)
INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224401
SCANS=12918
55.059505	49.267788
355.227386	53.226032
396.220245	89.212631
413.23053	3540.483643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224402
PEPMASS=391.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Treprostinil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21
INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)
INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224402
SCANS=12919
43.063118	131.221191
55.059479	409.839355
67.057289	1189.370361
69.073189	366.217224
79.055809	340.730072
81.07135	984.647644
91.058365	90.341667
95.086426	1348.196777
97.10408	112.537857
107.050163	1044.313843
109.10125	292.776642
128.062576	740.614197
131.04924	1047.396973
133.065643	56.154709
141.070068	790.752136
144.056122	128.120468
145.064331	863.826172
152.059418	78.402901
155.085922	80.570114
157.06456	1240.564819
165.068558	90.356155
169.064728	580.944031
179.08873	263.195251
184.088837	312.465424
193.09964	78.786049
197.096069	1475.638794
203.069702	922.066711
211.113113	620.284973
215.069168	1157.041504
217.086594	391.656647
227.142776	75.805794
229.085938	279.260681
231.102783	119.046738
243.101654	1436.812256
257.116638	446.779114
271.132538	159.570114
309.223419	220.606323
313.179871	85.93351
355.229492	712.915344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224403
PEPMASS=455.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(Rac)-MEM 1003 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl
INCHI=InChI=1S/C22H25ClN2O5/c1-12(2)30-22(27)18-14(4)25-13(3)17(21(26)29-10-9-28-5)19(18)16-8-6-7-15(11-24)20(16)23/h6-8,12,19,25H,9-10H2,1-5H3
INCHIAUX=GTIKSQYSAKETQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224403
SCANS=12920
39.029972	93.0
43.02454	96.0
81.071518	146.0
97.10141	123.0
102.35347	11.0
114.093163	116.0
196.061035	97.0
254.102707	75.0
360.222595	63.0
455.139648	107.0
457.138855	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224404
PEPMASS=433.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(Rac)-MEM 1003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc(C#N)c1Cl
INCHI=InChI=1S/C22H25ClN2O5/c1-12(2)30-22(27)18-14(4)25-13(3)17(21(26)29-10-9-28-5)19(18)16-8-6-7-15(11-24)20(16)23/h6-8,12,19,25H,9-10H2,1-5H3
INCHIAUX=GTIKSQYSAKETQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224404
SCANS=12921
36.006943	91.0
38.023266	147.0
42.040421	261.0
54.403126	103.0
59.052734	195.0
65.041756	79.0
66.792297	79.0
67.020775	4421.076172
77.041931	136.0
82.074333	118.0
84.045189	204.0
85.031425	111.0
95.084656	96.0
100.018547	129.0
104.051041	123.0
105.061157	114.0
107.074898	379.0
110.058037	103.0
111.042213	88.0
122.755241	66.0
124.07428	95.0
124.293053	150.0
128.855148	116.0
130.029129	68.0
134.062637	106.0
136.000824	113.0
150.053833	74.0
151.05986	542.0
153.085678	93.0
154.006195	104.0
160.040039	100.0
162.009094	60.0
163.990067	812.0
165.981339	87.0
165.987411	117.0
166.060257	153.0
166.576752	68.0
172.595825	68.0
178.050461	107.0
179.066223	87.0
179.987946	90.0
183.07106	102.0
190.003677	171.0
195.070465	73.0
196.061035	267.0
202.023636	94.0
205.075546	196.0
207.091217	98.0
208.098419	65.0
209.098572	82.0
213.06897	105.0
214.006927	169.0
216.004333	148.0
221.047073	103.0
221.072754	90.0
223.085617	189.0
230.018677	146.0
233.030136	70.0
234.050217	83.0
234.080048	324.0
243.069061	86.0
251.083771	157.0
253.053543	155.0
254.037613	60.0
254.097702	90.0
255.027374	124.0
256.016541	71.0
259.708832	68.0
269.047607	281.0
269.068085	83.0
271.044556	97.0
271.062134	455.0
272.520996	114.0
273.050171	169.0
279.074005	855.500427
279.080139	1257.499512
287.060852	67.0
288.062286	92.0
288.662354	115.0
289.076111	84.0
293.063263	116.0
297.031677	226.0
297.044678	1430.0
299.04071	707.129333
313.036316	275.0
315.034485	171.0
315.053589	24498.0
315.077179	139.0
315.246368	82.0
315.851807	67.0
315.991364	60.0
315.999756	77.0
316.089111	59.0
316.145355	97.0
316.695312	63.0
317.036407	81.0
317.632355	62.0
318.043945	96.0
318.099976	93.0
321.185944	115.0
341.06958	111.0
357.099152	2469.005371
357.123199	87.0
358.091431	92.0
359.093231	940.756775
373.096161	2597.0
373.12616	200.0
374.093872	105.75621
375.092957	793.115723
433.159637	100.0
433.25769	78.0
528.758545	100.0
558.728638	116.0
567.026978	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224405
PEPMASS=370.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naproxcinod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)cc(C(C)C(=O)OCCCCO[N+](=O)[O-])cc2
INCHI=InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3
INCHIAUX=AKFJWRDCWYYTIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224405
SCANS=12922
43.02351	94.0
43.02866	127.0
65.039223	150.0
82.523117	101.0
109.102844	94.0
123.079109	105.0
138.130066	117.0
139.074921	95.0
165.092209	92.0
171.080521	86.0
177.734146	30.0
180.093323	99.0
199.112061	50.0
221.173187	106.0
255.117676	96.0
294.12088	107.0
356.520935	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224406
PEPMASS=487.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-6971 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(C(O)CCC3CCN(CCSc4cccs4)CC3C(=O)O)ccnc2cc1
INCHI=InChI=1S/C25H30N2O4S2/c1-31-18-5-6-22-20(15-18)19(8-10-26-22)23(28)7-4-17-9-11-27(16-21(17)25(29)30)12-14-33-24-3-2-13-32-24/h2-3,5-6,8,10,13,15,17,21,23,28H,4,7,9,11-12,14,16H2,1H3,(H,29,30)
INCHIAUX=DSLCRNMTGWECHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224406
SCANS=12923
70.995064	224.980392
114.967178	4672.350586
116.96228	173.757629
142.998672	1158.079712
160.076797	130.198532
162.092056	31.976196
353.183411	33.216858
469.160675	269.263885
487.167297	96.039597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224407
PEPMASS=387.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1616632-77-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
INCHI=InChI=1S/C24H26N4O/c1-18-7-5-6-10-20(18)16-28-23(29)21-17-26(15-19-8-3-2-4-9-19)13-11-22(21)27-14-12-25-24(27)28/h2-10H,11-17H2,1H3
INCHIAUX=VLULRUCCHYVXOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224407
SCANS=12924
77.038376	1389.548706
79.054482	1812.383301
79.06144	97.888054
91.054314	1293.137085
102.827393	62.409855
103.054573	1287.149048
105.029816	88.062073
105.039581	110.719833
105.052368	36.728149
105.060555	84.07943
105.069679	55633.226562
105.0821	453.597504
105.087624	24.0839
105.374077	18.719007
105.979538	52.447624
106.199211	17.478611
106.372986	11.418374
106.847977	16.017523
122.058441	167.202499
136.088287	201.8172
155.086823	146.173508
164.081955	12009.12207
240.149048	271.098328
268.144073	18437.425781
281.140381	840.457092
283.155609	164.838745
302.15448	55.60696
387.216187	30.014559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224408
PEPMASS=316.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4226362 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC1(c2cc(Cl)c(Cl)cc2)CCC(C)(O)CC1
INCHI=InChI=1S/C16H23Cl2NO/c1-15(20)6-8-16(9-7-15,11-19(2)3)12-4-5-13(17)14(18)10-12/h4-5,10,20H,6-9,11H2,1-3H3
INCHIAUX=BLESHHZNRPCXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224408
SCANS=12925
44.050182	60.130196
46.065594	2082.61377
53.038879	77.526993
55.053993	304.112946
58.06546	1622.841675
65.03923	47.632015
66.046608	73.707382
67.053894	155.873779
72.986351	78.082001
77.038719	907.662292
79.054649	1754.467163
81.069946	7596.982422
81.079384	84.147621
91.055084	564.574951
93.069855	1108.389893
102.0467	156.005325
107.084854	100.699295
115.030624	92.969803
115.054176	653.299988
122.999893	1066.203369
128.060867	93.801735
132.96019	77.808342
137.015549	305.024963
141.071152	359.972748
149.016602	365.945923
150.022171	723.841003
152.019363	74.494469
158.967621	51.91391
158.976288	22062.529297
158.992096	126.268837
158.997452	24.637907
159.570892	15.75036
159.834198	15.725514
160.97316	1817.223755
162.019821	374.20105
172.991943	840.171448
174.989914	97.892151
175.029373	168.023514
176.037857	705.902161
184.992126	749.10321
185.022949	26.582659
186.989548	337.960876
187.008865	113.227394
196.991364	2052.715088
198.990417	347.795013
202.017166	111.178604
203.063721	87.403069
210.998657	29.737928
211.00766	1335.208374
213.006149	197.978439
217.07579	140.693466
219.095139	96.848763
225.025742	194.947281
253.054443	2644.592773
255.050659	193.671494
298.112579	3304.391357
316.119415	438.184418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224409
PEPMASS=537.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mozenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc(N)ccc3)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2
INCHIAUX=KYRSNWPSSXSNEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224409
SCANS=12926
77.038704	616.273682
79.054169	1014.47345
80.04937	75.141632
91.054375	1230.37085
91.066772	84.236916
94.064316	264.953949
103.051651	85.215523
106.037498	68.236504
106.048416	80.519928
106.06501	24723.5625
106.075661	207.004059
106.364441	23.056904
117.068016	186.403137
118.064522	2478.275879
120.081535	1121.378052
121.076691	92.177002
129.070587	118.804054
130.064926	165.856491
131.088089	88.544556
132.080521	502.311066
133.067017	48.288742
134.0961	214.949799
144.079224	97.581757
145.075623	121.217339
164.108292	26.593204
182.096909	125.358688
193.089828	142.328522
194.095566	1610.253296
208.112518	199.28006
211.123093	7812.65625
222.124313	103.343513
224.130951	74.646072
225.135895	92.550507
225.141129	156.443985
248.142685	320.652588
251.122833	146.599915
266.153595	198.630814
281.127289	100.739182
309.158478	91.453125
327.159698	126.083458
327.171539	313.889862
356.176941	265.206024
430.213867	78.596924
431.22226	74.341278
538.291931	80.667328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224410
PEPMASS=432.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06459988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CC(COc2c3c(Cl)c[nH]c3nc(Nc3cn(C)nc3)n2)C(OC)C1
INCHI=InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)
INCHIAUX=ODMXWZROLKITMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224410
SCANS=12927
53.040024	102.0
55.053635	97.0
82.065079	462.0
85.066795	113.0
85.084183	99.0
106.064995	123.0
114.090675	652.0
136.078735	130.0
168.099899	85.0
265.060608	261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224411
PEPMASS=465.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C26H28N2O4S/c1-17(29)32-23-24(19-9-12-20(31-4)13-10-19)33-25-21-8-6-5-7-18(21)11-14-22(25)28(26(23)30)16-15-27(2)3/h5-14,23-24H,15-16H2,1-4H3
INCHIAUX=GWVJLVHNKMLXRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224411
SCANS=12928
42.033894	111.981438
43.018063	39.033195
44.04961	105.905159
56.04945	31.457291
58.065247	1106.286499
58.071152	37.591145
70.065834	251.649521
72.080994	6034.831543
72.087013	50.813911
77.038139	44.025841
91.053055	74.620163
109.065353	267.355865
115.054726	1330.337158
121.064888	439.354645
133.063431	69.728828
134.06839	30.193336
135.0784	42.156208
135.082108	14.888508
137.059952	1685.165527
137.067032	120.200439
148.05455	30.802042
149.059753	175.876709
150.012741	139.400391
156.044968	57.596607
159.026413	5599.893555
159.03804	59.021519
159.046646	37.339748
159.76886	14.524208
161.023788	114.83847
161.059875	261.182617
163.076813	80.406158
165.038315	71.498779
166.064865	53.89642
167.074158	235.596985
168.080719	484.296936
177.053635	111.482857
186.037827	69.724426
196.075165	69.340797
198.037827	15.828588
200.017563	246.364838
200.042847	48.095638
200.052643	6829.80957
200.06749	141.834183
201.045135	42.616886
201.069641	79.8582
202.04895	109.422592
211.125488	38.34687
214.033325	53.693066
219.065491	37.883217
224.052643	185.762131
226.028992	53.350796
228.032257	25.315496
228.047882	32984.378906
228.065948	82.8899
228.16362	13.371428
228.614273	12.509441
228.745514	21.341389
229.04097	52.072422
229.064713	127.131248
229.079742	26.91762
229.176086	21.817841
229.190689	13.795248
229.265549	20.69198
230.059158	149.233688
230.231369	10.822947
231.173233	10.149169
231.876434	19.390179
241.052765	76.713585
241.055832	1064.695312
242.08136	44.172016
245.110336	41.749241
257.108704	25.079243
273.104675	671.416443
273.115906	14.505659
280.464905	28.415369
284.078735	32.81971
360.10614	1022.334717
362.121185	456.626404
363.133179	54.685707
378.117096	160.176987
379.123169	67.254456
405.164337	56.589783
420.124725	153.469254
420.128662	89.174416
465.182587	227.520035
465.18988	45.11314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224412
PEPMASS=324.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10645986 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2cnc(N)nc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-11-3-15-13(14)17-12(11)18/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=MTDXLSMCTQDWID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224412
SCANS=12929
43.018162	9839.015625
43.026108	117.077194
45.0336	169.223267
55.029396	126.52681
57.033482	3145.917725
57.038036	39.833092
59.049957	74.904701
61.028393	584.350769
67.028831	377.569519
79.028473	607.700928
82.040543	177.098984
87.044502	508.386444
92.024399	328.68457
94.040237	1451.424438
99.044617	404.64621
104.025223	221.187393
106.038055	202.484161
108.04377	198.671494
109.051109	1586.041748
117.053909	1456.845093
119.035469	505.871552
121.051018	1398.770996
122.035225	28.613329
131.034973	439.115295
136.061935	15968.070312
136.072723	174.077606
137.044922	96.887672
137.058853	59.463947
147.066162	283.424469
148.019806	11.452653
148.062073	12447.177734
148.070831	108.657051
148.083771	22.212984
149.045074	44.992008
149.059753	275.093292
159.065033	2860.94873
264.11026	153.817764
324.130585	103.249405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224413
PEPMASS=401.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162710 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCCN(C)c1nc(-n2ccnc2)ns1)Cc1cc2c(cc1)OCO2
INCHI=InChI=1S/C19H24N6O2S/c1-3-24(12-15-5-6-16-17(11-15)27-14-26-16)9-4-8-23(2)19-21-18(22-28-19)25-10-7-20-13-25/h5-7,10-11,13H,3-4,8-9,12,14H2,1-2H3
INCHIAUX=FOTUQDHAUZALNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224413
SCANS=12930
26.198292	11.0
53.259865	62.0
72.973831	129.0
76.267769	24.0
77.039368	781.0
79.054893	586.0
80.713043	95.0
95.050667	93.0
105.035004	372.0
107.04747	79.0
133.741882	84.0
134.616974	98.0
135.030945	82.0
135.04393	16712.728516
135.058319	109.0
135.705231	43.0
135.763794	28.0
135.948685	22.0
135.998138	11.0
136.581207	12.0
136.875046	12.0
137.130569	12.0
137.725281	50.0
181.078308	11.0
280.144104	95.0
356.117493	74.0
401.170044	69.0
457.454529	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224414
PEPMASS=299.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nialamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224414
SCANS=12931
35.783577	11.0
55.018681	221.0
55.99221	11.0
65.038376	354.0
66.033638	52.0
78.034164	1427.0
79.042656	109.0
80.049278	265.0
90.943321	85.0
91.054192	5047.0
91.061684	80.0
91.138138	36.0
92.389893	41.0
93.04776	95.0
94.103668	28.0
95.059853	44.0
105.044228	903.0
106.028152	2196.507568
106.615662	24.0
106.704872	13.0
121.039726	1337.0
122.07299	86.0
122.359482	24.0
123.054138	371.0
132.056213	73.0
136.049423	58.0
138.066254	367.268188
138.071426	112.731796
150.066483	668.0
192.076599	335.0
702.824219	11.0
1186.404053	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224415
PEPMASS=321.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nialamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
INCHI=InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
INCHIAUX=NOIIUHRQUVNIDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224415
SCANS=12932
79.055222	128.0
321.123749	120.0
860.952087	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224416
PEPMASS=386.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAMIFYLLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
INCHIAUX=VVUYEFBRTFASAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224416
SCANS=12933
42.034203	508.97171
42.039387	58.411957
44.049946	792.573425
45.033829	842.617432
51.023781	151.639114
54.033844	863.20343
56.049889	328.687988
57.045433	64.975082
57.057655	63.196987
58.065102	875.6828
66.033638	120.020126
67.02887	215.825348
67.04184	333.180969
68.049553	1054.638794
69.044769	1066.223755
70.065613	971.013916
72.080765	2860.129883
74.060112	165.843414
77.038887	855.889343
79.054184	3378.863037
81.044846	141.339996
82.028488	227.918198
84.081917	129.014343
88.075233	979.464783
90.091339	283.446411
91.054131	7861.882812
91.062935	227.233765
93.044006	114.444046
94.028305	85.100479
94.052177	160.776749
95.050285	122.480316
95.06076	4596.623047
96.044388	372.401306
96.079704	118.123604
98.096069	592.358459
102.091316	6056.226074
102.100166	41.430233
103.054283	2733.009277
103.06176	191.673981
105.009842	89.145821
105.02034	93.319855
105.043564	132.571945
105.069778	67474.664062
105.0821	760.314331
105.367653	52.041782
105.720741	60.864857
105.856041	44.250053
107.023682	177.650314
107.060341	247.568176
108.031029	119.441101
108.055946	564.725769
108.063011	91.159698
109.040779	70.334633
109.075859	131.816437
110.070984	182.29541
114.091667	92.551254
115.054703	643.126526
116.050201	243.874512
116.107162	10317.670898
117.07029	922.549805
118.064667	141.647995
120.055893	203.259354
121.039223	42.074207
121.065208	151.986191
122.068924	202.240677
123.055389	3340.148193
128.051315	68.680992
129.069748	479.846252
130.065857	156.91153
134.071274	1009.719543
136.050964	540.577393
136.086014	199.56694
140.057144	119.661636
142.062988	254.831894
143.062042	150.017365
144.080994	922.725281
146.099106	112.469093
149.072754	53.349941
149.081879	143.903442
157.07753	77.819046
162.066498	462.617767
168.080597	118.415314
169.076462	131.779449
171.0905	485.705231
180.075653	319.227478
181.080246	155.337143
183.080353	49.055977
183.09166	71.170303
184.086487	113.639038
193.071991	6761.274902
194.067291	279.155182
195.092453	196.359863
197.095627	78.17662
212.084015	89.018417
212.117416	494.971008
214.096741	169.538528
219.088852	338.177338
222.103241	102.300369
238.14119	236.410019
240.112991	1457.263184
253.145538	253.178955
269.103302	268.775848
296.98349	41.359035
297.001617	59.839714
297.094147	49.426018
297.109894	100.554306
297.135345	88345.648438
297.155609	1515.428833
297.385132	56.306423
298.036469	41.698883
298.123779	143.388214
299.134064	71.687088
300.15918	60.077427
329.194183	126.378487
342.193146	165.336624
368.208923	995.633118
386.147583	57.459633
386.192352	158.375275
386.218506	14475.555664
386.236145	153.565506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224418
PEPMASS=466.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162850 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(=O)C(N)CC(C)C)cc2)CC1
INCHI=InChI=1S/C28H39N3O3/c1-4-34-27(33)28(23-8-6-5-7-9-23)15-18-31(19-16-28)17-14-22-10-12-24(13-11-22)30-26(32)25(29)20-21(2)3/h5-13,21,25H,4,14-20,29H2,1-3H3,(H,30,32)
INCHIAUX=NTUIFBYTQPFTLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224418
SCANS=12935
44.053551	52.381241
86.096664	1752.182373
93.059296	52.381336
103.054756	258.125732
106.069595	50.69165
120.080658	9916.610352
120.091629	72.845947
121.077408	133.962158
188.140503	54.211704
233.165146	557.738342
246.149384	106.398338
262.193237	71.096718
353.223511	870.224792
353.246704	20.21826
354.214294	52.427299
354.221191	60.607616
392.269012	516.329163
421.267365	66.708488
421.290222	75.538445
466.307037	1241.723755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224419
PEPMASS=383.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB 204070 hydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
INCHI=InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
INCHIAUX=AOOSJYIINXVNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224419
SCANS=12936
27.150803	76.060692
39.023552	276.494385
41.038712	800.237305
42.03434	184.874908
44.049717	644.286377
55.054607	253.288879
56.049526	1006.360168
57.070248	776.790649
58.065254	1677.12085
69.056931	179.022675
69.070084	2304.590576
70.065079	1267.305908
71.085495	132.04921
72.984177	78.076294
80.04718	104.040512
81.070778	179.066284
82.065399	300.607361
82.071892	113.279282
84.080688	281.474213
86.097504	377.758179
96.08139	76.826607
97.088829	136.284012
98.096413	14272.664062
99.995132	264.898987
100.112206	1320.711304
110.096695	31.415846
112.11203	2098.010254
120.043556	133.004837
125.119179	198.449326
126.128342	219.941132
148.039459	668.663269
152.143967	77.535118
154.115829	115.727592
154.15921	50988.378906
154.985535	24.272585
155.98494	4331.530762
156.112671	54.578941
157.981949	1280.170166
166.988617	281.264221
168.985413	69.367233
172.167297	325.640289
183.979187	3531.828857
184.014374	244.401581
185.976105	622.739502
212.010742	26508.490234
212.899734	14.799476
214.007507	4252.518555
214.018372	94.741364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224420
PEPMASS=591.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftizoxime alapivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)
INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224420
SCANS=12937
94.027458	43.467045
123.98333	26.027639
219.028244	108.544395
233.065765	31.874924
248.989883	52.229156
258.991699	43.330444
263.077576	45.583111
275.001923	102.301147
275.045166	150.475464
303.037872	81.137665
303.091583	39.448669
320.011658	10.800563
320.024445	3097.352783
320.045471	39.954304
322.008118	26.885386
322.018921	214.536591
322.033478	21.887461
333.050537	33.281921
351.043182	61.140903
378.026459	33.703159
431.047211	28.754841
561.120667	171.057739
591.128357	247.624176
591.138	85.037979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224421
PEPMASS=569.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ceftizoxime alapivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=CCSC12)c1csc(NC(=O)C(C)N)n1
INCHI=InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)
INCHIAUX=VOPANQNVVCPHQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224421
SCANS=12938
37.007729	31.851284
39.022732	28.971827
41.039803	220.51149
44.049797	980.925293
44.05331	30.619503
54.034058	44.532257
56.012558	52.06562
57.065762	35.905743
57.070175	6136.082031
57.077717	70.87468
60.044266	63.503727
71.990349	114.101883
74.005302	88.429276
83.990158	33.885231
85.065002	74.028824
85.069496	26.751719
95.060951	38.720406
97.011459	33.587505
99.000076	112.830154
99.984657	113.47599
100.03965	106.981155
102.00058	235.350403
111.055794	50.090637
112.021004	92.881386
113.999962	99.186401
123.055405	25.201405
125.003693	655.730347
126.000969	97.834518
126.011963	2626.959717
126.024536	26.264013
127.018921	157.399734
127.030479	47.429226
127.979141	192.182281
128.006546	158.697693
128.107056	205.698624
138.011902	81.971123
140.998978	163.562378
144.01149	437.719482
144.020065	30.194769
146.006989	37.603493
151.990616	117.743416
152.025635	32.498009
152.029861	47.012554
153.009766	50.296993
155.015549	35.420231
156.022415	725.568054
156.10321	57.848007
156.988327	29.748604
166.033066	149.46463
167.031403	28.268343
167.044281	87.07238
181.007156	51.740372
181.026489	33.93716
182.026718	188.636215
183.025787	35.559036
183.032913	309.600128
184.000763	28.783052
184.018143	109.990005
193.016113	71.065353
196.039444	30.003267
197.048416	531.530334
199.013565	117.403908
199.994308	345.885345
201.044342	62.090832
208.995605	82.492653
209.01207	102.940071
209.978043	37.084232
210.020554	459.431366
211.99559	74.761406
213.041718	171.717789
213.04866	36.770691
221.013184	54.924892
225.042542	147.771942
226.000488	36.206524
227.005402	1721.408081
227.058929	129.47406
228.004517	47.2771
228.067596	37.265701
237.009598	55.130527
237.973877	29.621107
238.007248	49.442162
238.016113	148.306137
238.076508	34.390415
240.015564	35.642014
241.016479	31.739515
241.022644	112.889931
241.038635	865.129761
252.052261	29.108318
252.983429	77.02494
253.020386	80.226341
255.056747	51.731728
257.017578	156.255981
258.023193	639.566101
259.015717	32.326195
259.033691	46.592571
265.021637	60.703804
271.030853	53.438255
278.025085	35.551212
281.016083	30.666628
281.051056	149.202209
281.058105	587.046448
283.031067	143.698166
284.080963	193.401825
285.010101	1125.460815
285.020508	39.224728
286.002441	31.942974
286.009186	28.202629
287.008148	78.429138
293.01828	33.568954
296.080658	200.637802
298.042633	1783.598511
298.055298	36.523014
298.06424	55.461155
299.039032	47.116627
300.033264	26.861885
300.040039	180.305344
310.037231	40.604641
312.059113	61.415909
312.077728	240.101013
322.043518	34.339664
325.029236	25.94903
328.053192	141.980698
329.049835	36.852535
329.061157	310.448883
337.007965	115.120277
352.014374	26.305683
356.04892	406.725708
364.052734	25.527122
366.032898	166.59285
368.02948	27.75485
382.102875	114.123398
384.042908	4066.23877
384.076233	25.44129
408.03891	36.151714
410.058899	113.843002
437.070343	90.444794
455.080048	1246.766235
457.067963	34.247124
468.098816	170.848831
470.082703	26.850992
498.111877	212.331192
569.151001	124.957481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224423
PEPMASS=484.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162647 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C24H23Cl2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=PMWOPVBIFVGOET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224423
SCANS=12940
68.049187	455.014954
78.035789	68.971176
81.044975	90.990196
91.054909	97.751434
106.040459	84.610977
108.056816	67.586159
108.982864	71.273033
109.063744	52.287449
109.075806	984.719116
110.058998	162.901917
110.068817	110.449394
115.053841	545.855896
117.069778	678.237427
117.079651	34.135372
128.062057	121.896301
129.069702	208.980087
131.073181	120.711601
133.06662	56.477436
134.071381	87.817963
141.067947	95.721207
144.080139	56.035183
144.9617	78.78067
145.091354	80.025375
146.096359	445.022278
147.079926	166.067856
157.088745	104.625183
172.938034	48.776592
172.955292	13819.931641
172.968094	172.67128
172.983307	38.498131
173.675507	17.980818
173.97345	16.693222
173.988907	202.330063
174.95256	3632.202393
174.96373	106.883003
186.102142	123.316788
189.981827	1249.940552
191.978485	298.455536
198.101318	915.861023
208.086212	160.894119
209.093811	424.737579
210.086349	72.428535
212.119034	57.971077
220.086029	567.172791
221.094757	1156.883179
222.101715	212.393921
222.109406	148.924347
224.118164	4822.932617
224.152817	86.827278
225.005753	68.952354
236.079666	15.360493
236.118271	15878.78418
236.136124	153.059875
238.122208	50.610962
239.99704	672.932129
240.003693	104.748253
241.992996	331.721497
242.981384	87.761497
251.131714	89.386978
253.143845	325.81546
254.127304	154.408905
255.991974	57.3493
264.113617	562.792358
267.990204	59.740902
282.12326	817.502747
295.154938	243.960358
299.035004	305.585693
380.071045	64.659821
381.069885	32.895687
382.065979	35.595894
382.082153	105.094025
407.084167	116.042007
409.098633	1027.860352
411.090088	201.651169
425.091797	1973.462646
427.091095	845.241638
453.090668	176.351303
455.087769	113.336647
484.134247	94.28392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224424
PEPMASS=494.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1633350-06-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)
INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224424
SCANS=12941
477.183105	120.465042
477.191315	161.266006
477.223602	20.794128
494.213501	186.788498
494.218018	1431.431396
494.243927	23.873331
495.187134	25.910986
495.200378	85.489723
496.210236	153.128159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224425
PEPMASS=472.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1633350-06-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
INCHI=InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)
INCHIAUX=RNOAOAWBMHREKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224425
SCANS=12942
44.007755	12.162143
44.04916	247.834686
55.018089	1017.953796
55.028255	43.995834
55.054115	124.004288
56.049458	123.889397
65.038857	373.455078
67.054596	287.11618
68.050812	74.127586
72.043434	171.928101
77.038338	205.320114
79.054451	1462.280396
80.049698	539.110229
80.061592	96.608353
81.069885	315.184998
82.065147	585.347534
84.044266	544.3797
84.081245	77.986595
91.054253	582.968811
93.032532	276.159241
93.041496	90.439941
93.070328	705.03363
95.085213	750.368103
96.081032	1147.979858
103.053772	158.167786
105.069397	1037.879883
107.085304	773.577332
108.080307	153.261353
112.111923	1163.244873
112.11927	132.881042
115.054169	57.593445
119.084846	31.428413
120.081093	89.764023
122.048325	61.390381
122.095963	3196.265381
124.112251	1321.270142
124.120483	86.69416
133.085815	46.2925
136.074814	12.752061
142.053696	154.06633
160.10759	36.373329
166.123047	1312.258545
169.062927	66.001114
170.046127	467.767212
176.10733	123.431557
178.123306	838.140503
197.058365	20.317001
197.068085	82.186333
198.062332	47.824577
226.093719	46.843967
226.102249	51.84309
262.085846	55.713612
264.112366	227.624771
278.091614	746.95813
290.081177	180.208344
290.092499	7961.416992
290.116455	23.229691
291.085327	41.164951
292.042145	32.073017
308.10202	251.260605
318.120392	56.273823
332.101776	199.142578
344.140808	117.839584
372.1698	943.531799
374.172516	67.231628
383.185577	121.707001
384.170288	904.630493
385.160645	84.824783
400.215881	56.086407
401.197418	926.514771
402.204987	24.362617
426.177979	93.009186
429.223175	73.549919
429.230072	39.566261
430.235657	42.42926
455.054688	23.55653
455.184082	101.653877
455.207733	29749.3125
455.232605	125.92466
455.725372	18.808044
456.152588	22.751978
456.231934	91.540688
456.296356	10.411875
456.461609	15.4207
456.621338	15.162519
456.696167	28.992178
456.874847	24.638826
456.897095	21.625391
457.362579	28.703455
458.729858	32.984314
472.238464	25.674921
473.218658	400.332092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224426
PEPMASS=556.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fiduxosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2
INCHI=InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)
INCHIAUX=WDTAYDBPNYFWDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224426
SCANS=12943
55.057728	40.552738
82.06546	41.433662
84.08078	801.686279
135.043869	32.470047
147.043518	55.105885
177.089172	18.125122
204.101242	46.173603
206.120392	104.720428
260.163422	284.258759
280.009338	24.555927
280.021484	128.915085
297.044403	250.885483
309.044495	463.759644
351.091888	363.894104
380.115692	195.074814
380.120605	39.117176
556.100586	32.754486
556.201172	4627.549805
556.229431	49.547867
557.182068	22.065331
557.285217	12.75816
558.187134	26.714333
558.194702	24.378349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224427
PEPMASS=439.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163083 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cc(-c2cc(NCCNCC(O)c3cc(Cl)ccc3)ccc2)c(C)cc1
INCHI=InChI=1S/C25H27ClN2O3/c1-17-9-10-20(25(30)31-2)15-23(17)18-5-4-8-22(14-18)28-12-11-27-16-24(29)19-6-3-7-21(26)13-19/h3-10,13-15,24,27-29H,11-12,16H2,1-2H3
INCHIAUX=DULSVEAHHLLPLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224427
SCANS=12944
42.034077	468.630859
42.038452	40.033485
44.05006	175.881699
59.012909	531.860168
77.038773	246.208023
80.048416	87.999245
91.053261	311.540558
91.05719	21.943058
102.048271	44.20771
103.054161	2170.589111
103.05954	59.459599
115.053871	1082.599976
116.048416	112.148636
116.05471	57.234303
117.069977	1394.82019
119.067116	50.077946
120.074593	29.950829
125.015244	3941.656738
125.026474	34.223404
127.011841	478.978119
127.027695	67.06382
127.054237	199.641937
128.061539	822.198364
128.076004	50.020615
130.065002	2222.68042
130.298767	35.468014
132.08284	44.58873
133.08812	214.823532
137.013077	191.146286
139.030716	1003.732849
141.028564	75.002335
142.041565	99.523178
143.05928	100.100227
144.0811	697.533875
145.089157	1548.744629
149.017944	45.595726
151.017975	294.502838
151.031143	1373.834351
151.043045	48.946339
152.028122	332.606384
153.047028	352.735962
154.041779	1438.043457
154.060944	39.717033
154.072433	62.291698
155.06134	93.029106
163.030746	75.699692
164.025421	91.972633
165.070572	309.188354
166.023361	86.443214
167.073975	66.318016
167.085739	341.429596
168.05719	124.002029
168.079544	32.237129
170.053299	47.396042
178.042755	95.163406
178.078369	97.386383
180.057129	7684.239258
180.072403	29.287277
181.089325	72.377937
181.101578	90.209976
181.465286	16.473354
182.054855	1083.355225
191.071182	43.221821
191.086411	91.053917
192.079285	121.964645
193.088058	426.980255
194.096405	976.087463
195.081299	88.930405
198.067841	1009.554565
198.074234	48.716503
206.095108	117.782059
206.100235	28.756886
207.113739	19.776197
208.076355	80.670425
208.111633	1467.327026
208.121964	90.549461
209.119461	3083.382812
209.137756	23.473255
210.078613	20.487053
218.096954	146.152954
222.128433	105.846672
224.143845	450.036804
234.089233	131.397995
234.093033	712.831726
236.092972	58.176666
236.106659	1086.05127
236.120697	23.880238
240.101318	41.372963
252.100388	40.274075
253.111481	221.820557
254.161163	71.826935
266.116699	246.406937
268.12149	10.091538
268.13324	16928.455078
268.148407	112.675766
268.159515	12.225791
270.100708	27.622414
270.129211	49.531704
270.148285	20.084848
270.60022	22.726187
282.13446	101.685219
362.13382	34.286934
378.123199	187.323715
389.141693	83.562294
404.140839	45.704185
421.163147	115.374451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224428
PEPMASS=576.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alamifovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1
INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224428
SCANS=12945
57.033894	892.032532
59.013493	66.484055
61.009018	358.36615
63.022884	42.942585
68.970291	76.533707
73.008255	55.115578
78.044823	158.995056
81.044579	36.219173
82.040062	28.307884
83.010902	201.196136
86.980202	25.18656
90.994438	1719.626465
91.006805	88.273193
91.012238	39.745415
93.014282	209.854843
95.011658	70.229111
98.980934	73.094826
106.039536	62.915413
107.035278	66.178154
108.043449	179.060806
108.056747	216.49881
109.050743	529.951721
113.020775	3711.850586
113.031044	119.135651
116.990479	165.606476
118.987061	113.488701
120.980904	114.50016
123.067162	46.769356
126.013916	79.355209
126.976631	35.694355
128.990585	326.537201
133.050797	171.414536
134.046097	1637.389771
135.053574	172.606537
135.067657	163.329391
138.065506	133.89415
139.007736	298.224762
139.021042	223.211517
139.026764	97.468613
141.015503	325.950684
141.024536	22.870502
146.981949	76.140602
151.004578	57.5536
156.983704	83.203316
160.062378	785.53479
160.999146	89.156181
161.069794	51.636459
162.076828	76.896118
163.064606	95.859619
165.023285	131.628143
176.991592	204.824341
178.073914	112.879723
178.987549	328.91394
190.073257	233.304443
195.032394	169.822067
200.990158	63.576748
222.043869	33.166302
226.07016	24.951572
228.983688	163.0746
238.991287	36.10553
257.050507	51.034672
258.036438	60.909733
258.070251	77.540199
258.994934	2209.926514
259.013336	114.763481
259.052155	85.184074
273.067322	46.659771
274.064178	27.129152
274.076233	1459.838379
275.069092	35.848701
275.085663	87.438301
287.086517	31.876869
300.090271	422.640839
302.069397	53.042522
303.021179	2351.68457
303.035858	187.263977
330.098511	158.536987
330.105194	168.537659
331.101471	54.060188
409.050812	57.677998
411.067535	171.007645
436.06366	441.75769
437.051575	15.69374
441.019684	175.163757
468.031403	63.401951
560.06073	27.966158
561.06604	25.475555
575.52179	26.667263
576.025635	47.749741
576.039856	91.965492
576.066101	51.158806
576.090515	36272.28125
576.121216	305.747894
576.347229	11.595697
576.587158	34.240597
576.767151	31.95916
576.78717	11.862301
576.896667	30.848545
577.116272	45.571564
577.148438	21.218903
577.386963	34.149929
577.571899	12.59385
577.789917	53.583847
577.982788	15.539202
578.000793	38.91531
578.087646	699.263
578.15332	15.448408
578.314758	22.886299
578.484619	13.242365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224429
PEPMASS=569.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carotegrast methyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccc(-n2c(=O)c3c(ccc(N(C)C)c3)n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl
INCHI=InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)
INCHIAUX=MMHHPKCJJIFLBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224429
SCANS=12946
108.985031	35.106998
144.960831	132.998016
146.960205	84.957825
147.092758	45.839539
148.958664	65.344841
149.107224	369.377808
149.113815	16.315989
172.955597	17040.205078
172.967545	202.239441
172.973846	58.246151
172.979691	23.000134
173.967148	22.659964
174.935608	10.830847
174.952515	9676.767578
174.963867	173.150589
174.973328	25.62578
175.964172	14.118443
176.948578	465.704865
177.17569	12.252531
320.13913	528.17688
320.150696	50.733475
321.137848	22.584673
335.151947	64.237373
336.156708	36.186424
337.160919	15.139783
338.145477	152.296082
338.152466	52.085655
348.13501	356.180023
365.133667	37.054935
366.14682	187.456955
380.158905	93.784569
380.16449	27.111082
466.113647	52.52866
468.109375	58.368046
491.10495	251.775192
493.103363	233.47583
493.121246	37.322098
509.096313	86.677643
509.115845	1266.748535
511.114136	1162.799072
512.109985	91.026138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224430
PEPMASS=517.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=balapiravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C
INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)
INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224430
SCANS=12947
112.050819	930.110107
134.032211	131.164581
246.084869	53.84668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224431
PEPMASS=404.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224431
SCANS=12948
51.023239	13.121037
77.038528	551.627747
77.044083	43.151539
78.033485	311.389008
84.080971	12.809554
89.037857	105.730568
102.032539	53.796967
103.035431	13.6173
104.049675	81.366623
115.053528	18.799366
116.049431	827.509521
120.044258	51.864571
130.028854	1846.45752
130.040741	170.063004
134.059937	19.703203
142.05249	287.326691
142.064621	10.067796
142.084	34.416775
144.04483	94.743889
165.069214	69.51786
170.047729	46.126434
171.053131	41.902355
178.060287	14.366294
191.073288	128.131027
192.080841	308.548584
192.092255	17.685537
218.08345	198.290787
219.091537	1264.088989
220.076492	394.121582
242.875702	15.46129
247.031708	10.603202
247.055176	44.086147
247.086472	15706.645508
247.10527	104.372391
249.087494	29.975109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224432
PEPMASS=391.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Treprostinil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21
INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)
INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224432
SCANS=12949
21.664131	128.0
35.99905	99.0
39.022732	91.0
41.039028	469.0
43.018063	128.0
45.033718	194.0
51.831089	105.0
53.038879	208.0
55.054779	1794.0
55.060627	100.0
57.03476	138.0
57.070347	346.0
59.247791	114.0
67.054581	3419.0
67.06118	103.0
68.40287	107.0
69.06987	708.0
71.085068	95.0
75.163528	135.0
77.041946	133.0
79.053734	905.0
81.069748	4876.276367
83.084946	412.0
91.05307	418.018188
93.069786	628.0
93.076546	158.0
95.085594	3975.463135
95.091652	218.5457
95.096611	77.0
97.102379	297.0
99.079811	108.0
101.364372	110.0
105.070946	228.0
107.049393	2305.5896
108.047546	104.0
109.019463	144.0
109.101479	1345.0
114.651253	145.0
115.053619	692.745972
117.068924	999.0
117.082314	98.0
119.085968	120.0
121.065086	292.0
123.118134	132.0
127.053963	264.0
127.063362	116.0
128.061569	1355.0
129.070374	1748.972534
129.082504	100.0
131.049179	2777.800537
131.08519	224.0
131.092392	122.0
133.065506	482.087036
133.101486	90.0
137.05925	278.765961
137.132675	480.0
139.053726	112.0
141.071106	1309.751587
143.049622	386.0
143.054474	185.0
143.085831	405.0
145.064453	2517.506104
146.102753	100.0
147.118271	103.0
151.053314	96.0
151.148132	591.956543
153.071396	235.0
155.048111	123.0
155.058594	157.0
155.086929	643.0
156.057007	1755.672485
156.130707	130.338242
157.065186	3313.986084
159.081055	1073.058716
159.328934	111.0
161.058609	128.0
165.055588	1105.077271
165.070145	735.0
165.167343	204.0
167.084885	808.279358
168.095322	123.0
169.064682	2344.341309
169.101471	764.946411
171.080139	1111.0
171.098389	114.0
173.061066	197.0
173.101074	197.0
177.164429	88.0
178.085434	99.0
179.086594	100.0
180.0737	112.0
181.06221	293.0
181.105789	139.0
182.074677	213.0
183.07959	781.706909
183.118637	137.0
189.161819	106.0
191.068008	408.109589
193.107132	143.0
196.0802	117.0
196.08815	423.0
197.059509	320.0
197.095627	4146.222656
197.110016	148.0
199.118073	133.0
203.070374	3856.627441
203.178802	83.0
205.090683	167.0
207.088364	112.0
211.111176	1513.469727
214.131989	234.0
215.068298	2985.868408
216.079941	123.0
217.085922	1174.81189
221.093231	94.0
225.127518	181.399261
226.090775	170.0
227.144897	336.0
229.08606	566.0
231.101212	347.0
237.074951	93.0
239.106857	246.0
239.143707	158.0
239.159241	103.0
242.086441	215.0
243.101807	3277.590088
244.099106	118.075325
244.122665	94.0
255.173203	167.0
256.113342	194.0
257.117798	1079.63562
267.164642	102.0
271.124939	131.0
271.13269	103.0
273.149536	129.0
281.190582	179.0
285.150452	154.0
287.164337	141.0
296.2099	201.0
299.165527	164.0
299.173676	92.0
309.220825	1025.0
313.170929	199.0
313.181396	149.0
319.1875	116.0
327.195587	219.0
355.228149	1773.0
1054.615845	153.0
1132.383789	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224433
PEPMASS=413.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Treprostinil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21
INCHI=InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)
INCHIAUX=PAJMKGZZBBTTOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224433
SCANS=12950
354.211548	57.272591
395.218811	210.743683
413.230255	3594.801514
414.255615	82.740402
415.30249	180.830215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224434
PEPMASS=426.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7289969 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C24H25N3O3/c1-30-23(29)17-19-11-5-7-15-26(19)22(28)14-13-20-21-12-6-8-16-27(21)25-24(20)18-9-3-2-4-10-18/h2-4,6,8-10,12-14,16,19H,5,7,11,15,17H2,1H3
INCHIAUX=OPESRHNSVRRBIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224434
SCANS=12951
92.050438	261.677673
133.037659	150.744965
180.061737	261.351959
228.07782	529.377625
247.081787	45.055637
426.178467	1371.890503
427.137726	254.498108
427.176697	114.392151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224435
PEPMASS=478.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralatrexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
INCHIAUX=OGSBUKJUDHAQEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224435
SCANS=12952
39.298576	11.961544
43.028469	147.758026
77.040062	193.395111
80.024666	51.949883
84.044327	291.748962
94.065102	46.01667
104.054405	15.273196
105.034004	740.778809
105.044228	33.356922
106.066101	73.018974
108.055199	111.799866
121.050781	113.517273
122.04615	60.860184
127.053688	230.548401
128.062576	473.974915
133.050766	1279.6521
135.053848	1802.209229
135.061417	67.255013
135.067154	165.43634
148.060486	488.194519
151.080978	59.181095
155.04892	737.505371
158.044205	57.107941
158.07074	75.621223
159.065247	63.274921
160.062103	281.705383
162.064697	669.38147
174.079132	185.016586
175.072708	45071.308594
175.087997	412.377594
175.10144	40.964794
175.601578	25.846048
175.793686	21.406868
176.068253	584.249634
176.103516	34.585506
176.137787	14.388518
176.286987	31.366571
176.293243	28.544785
176.48381	22.981825
176.827499	27.722338
176.902695	35.03511
176.997284	19.670172
177.087341	1777.431519
177.617249	17.755831
184.061005	103.406616
189.088242	705.899353
193.084564	68.835037
200.094894	85.636635
201.088654	230.816956
213.088318	151.06517
237.097473	60.29739
263.10379	170.822708
264.112488	432.604156
276.123932	797.848389
280.107605	38.825722
289.105255	137.644638
291.09848	220.018845
292.107941	143.871277
303.135071	531.711121
304.119232	7413.259766
310.118347	111.912735
314.103699	210.554703
321.144958	306.15448
322.129059	3182.930176
330.144409	376.203003
331.112946	159.013977
331.129578	30647.46875
331.153351	162.404434
331.282135	22.442743
331.309113	16.435074
331.380737	54.174675
331.600769	17.481848
332.041382	13.622611
332.092896	24.244436
332.10434	28.086376
332.119934	351.63443
332.533813	29.899441
332.725372	41.909924
334.350464	21.319103
345.179443	135.371338
348.156006	773.600525
349.124115	100.662888
349.14035	12787.231445
349.190247	20.523937
405.16449	259.146118
407.182007	703.779846
415.710999	23.032625
416.18457	150.912796
417.185364	39.099102
432.177277	2990.415283
432.215637	36.416992
433.163971	178.138123
439.156921	464.050262
451.172394	3160.168457
451.200745	79.807846
460.172211	1050.568359
478.163147	88.273613
478.182709	16299.070312
478.202209	216.427765
478.23114	14.787982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224436
PEPMASS=415.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivarmacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1
INCHI=InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)
INCHIAUX=DNBCBAXDWNDRNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224436
SCANS=12953
42.035614	152.739685
44.049728	5133.804688
53.038593	222.007767
56.048893	297.28186
57.044422	325.025146
67.054169	576.997559
68.050461	427.238159
77.038773	1429.886353
79.05407	3391.824463
81.045372	206.129852
81.062057	41.932976
81.069862	29263.152344
81.080727	148.264511
82.064514	406.173828
83.024353	181.622391
91.054855	2046.463135
93.044067	608.320801
93.069412	6645.602539
95.048653	83.983246
95.071007	90.004189
100.979233	208.957504
107.04747	486.141724
108.080185	344.99939
109.990608	76.272888
110.096092	66641.898438
110.109077	770.269531
110.123085	55.44524
110.619408	21.415918
111.091995	173.9198
111.655899	33.785759
114.995987	278.773193
118.040413	1640.510498
132.056046	561.302185
134.057999	1922.892822
144.023514	227.538605
147.06691	268.659485
148.07402	206.819275
149.031158	89.844406
149.082367	86137.570312
149.097488	798.846924
149.443283	53.260319
149.852005	59.916222
149.903671	21.415918
149.930588	18.193298
150.031372	17.407539
150.502686	11.0
151.105988	23.798325
158.002304	2131.916504
161.08078	389.716827
175.060989	149.231003
175.098267	103.823456
229.144608	1267.770752
229.165009	64.075401
241.1436	819.699036
258.148407	101.394974
258.172028	103882.429688
258.190765	1834.443359
258.310944	20.184919
258.54068	20.815081
258.638306	87.844406
258.648163	122.436859
259.390015	43.558949
259.52298	12.201675
259.623199	37.222622
259.821228	37.386597
260.49765	30.205864
260.980896	16.008377
284.151337	1035.025513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224437
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224437
SCANS=12954
23.970247	42.919994
39.023182	299.072418
41.038853	1041.142578
42.033901	459.888275
43.018414	827.654968
43.054317	681.377136
44.04985	5803.340332
53.038525	429.700806
54.033813	178.146744
55.018139	374.334167
55.054249	4896.558105
55.06139	158.910889
56.049278	2676.977051
56.645397	138.120087
57.033474	3045.230957
58.028671	293.376862
58.065712	476.892426
65.038452	200.941467
67.054314	2661.621582
68.049385	2161.448975
68.061508	77.711952
69.063423	148.020584
69.069725	2399.39917
70.064377	580.05719
71.048645	204.125824
71.086227	515.398376
74.059723	120.092567
77.03862	1072.72998
79.054024	6863.383301
79.060211	208.00032
80.048447	539.768372
81.069786	10820.759766
81.077789	128.824646
82.064835	3963.843506
83.08564	323.532806
84.08065	17796.835938
84.087341	84.562447
84.092331	221.118164
84.098557	84.701546
86.096107	417.39978
91.054085	451.391541
91.063904	50.820435
93.070351	627.386108
94.065483	131.456329
95.073547	660.61792
97.064514	2450.729736
97.088539	309.987854
98.096771	626.87262
99.07943	319.581177
100.113403	265.346375
105.033569	423.947083
105.044678	38.873379
108.080688	2667.911865
108.089516	55.465004
110.077591	90.651146
110.09597	15445.604492
110.104393	257.321716
110.883537	16.473602
111.078453	34.759094
111.090042	52.521599
127.913147	62.611446
128.030411	29.661825
128.08461	121.184647
128.106796	70586.351562
128.12027	770.662659
128.435013	58.650341
128.442139	49.537395
128.977585	16.532669
129.049698	49.94017
129.096222	34.996033
129.215973	33.948032
129.506973	19.390141
129.604431	19.301977
130.047455	25.195328
152.062622	286.92923
165.069305	542.907959
167.085587	1520.040894
167.098938	88.808617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224438
PEPMASS=330.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitisinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1
INCHI=InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
INCHIAUX=OUBCNLGXQFSTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224438
SCANS=12955
43.018841	38.677132
51.004337	47.351456
55.018242	200.589676
68.994133	285.122681
75.004044	750.282532
76.017769	71.577972
80.946991	47.664738
84.058365	129.118088
96.025963	70.309067
99.004288	61.76535
99.0439	30.064123
104.013069	81.477234
109.064072	45.055759
119.011078	75.009453
126.014832	1417.171265
146.021439	142.957047
218.006012	1996.223511
266.058594	24.831343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224439
PEPMASS=468.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95445-79-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
INCHI=InChI=1S/C20H19ClF5NO4/c1-8(2)31-19(29)13-9(3)27-12(7-22)15(18(28)30-4)16(13)14-11(23)6-5-10(21)17(14)20(24,25)26/h5-6,8,16,27H,7H2,1-4H3
INCHIAUX=OBWJAVIHPMZUHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224439
SCANS=12956
41.039505	175.047272
43.054451	172.112778
106.06678	91.314713
134.058502	121.089722
150.056015	81.375145
164.070374	366.36377
178.049927	91.137321
184.077179	129.60498
208.06134	1136.185669
228.067795	980.463318
264.041138	40.795727
270.112885	61.859627
308.029877	51.557064
312.004822	52.394474
322.047699	93.025879
326.01712	101.743225
328.009552	133.05072
347.009247	59.449158
348.018768	104.847366
348.029022	50.478428
350.036621	102.874062
366.035065	443.737274
374.017029	247.420624
386.042755	259.111328
388.034637	940.394653
394.026306	213.316467
406.046417	137.402649
408.045105	86.579506
410.040863	143.842087
426.053802	81.144493
436.062134	67.11422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224440
PEPMASS=388.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acranil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UDDPPYHULIXFDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224440
SCANS=12957
56.050476	79.947708
58.064957	2304.690674
58.070751	156.156067
67.053596	97.837242
70.064873	171.561737
86.09642	22157.185547
87.069107	195.636307
87.094254	121.168205
87.442436	21.544044
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100.111771	700.604797
112.111198	192.37973
116.107086	1631.785156
129.13829	543.151123
130.122314	6681.882324
130.133072	109.462791
166.064682	53.230537
201.033737	151.291763
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240.043564	197.869858
244.052032	6716.871094
259.062988	301.317078
260.051117	77.724503
268.041443	42.121109
271.063202	1066.396606
273.057312	228.518997
273.082458	206.675827
285.081787	85.736259
297.076202	101.477119
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297.102051	38.110653
298.086426	56.747478
299.095276	123.568474
301.074677	56.906212
315.078644	106.71463
315.090027	2717.203613
317.085632	151.884399
370.169128	401.809448
388.179993	128.30423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224441
PEPMASS=325.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163131 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cnc2n1CCc1ccccc1C21CCNCC1
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INCHIAUX=WXYSJHVTKDQKSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224441
SCANS=12958
42.034161	338.331909
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56.049435	1468.329834
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69.044037	262.083191
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129.069397	4022.238281
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153.0578	125.292885
153.068954	660.03479
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197.10701	869.615417
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220.097824	118.432968
221.106705	78.729202
223.086594	659.420654
223.123215	100.519516
225.137604	2007.998535
235.086731	1151.016357
235.122498	149.493195
236.129745	133.466873
237.100159	320.385437
237.138657	892.298035
251.117462	469.018311
254.165375	439.427612
261.102905	85.213921
263.117706	1600.823364
268.144592	13358.335938
279.140015	96.729202
280.144775	4647.288086
281.15213	11870.049805
281.170105	191.807739
282.188202	16.816641
284.008972	32.641758
296.165588	132.852921
296.175659	1616.384888
308.154175	120.161278
308.17514	16659.496094
308.197571	84.623917
323.186127	1330.845703
325.177094	80.052643
325.188324	329.162811
325.202271	32449.365234
325.221619	221.585098
326.437195	21.27504
326.478394	23.08744
326.550781	36.14856
327.790771	62.354004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224442
PEPMASS=355.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vincamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2
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INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224442
SCANS=12959
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355.20166	9728.792969
356.189056	97.519188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224443
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224443
SCANS=12960
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224444
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224444
SCANS=12961
43.01889	16.757557
107.051193	32.616756
111.100792	12.18097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224445
PEPMASS=342.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
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INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224445
SCANS=12962
41.038654	1177.323242
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117.068848	183.370316
266.125183	87.895164
342.206146	2723.501221
342.226196	36.759705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224446
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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393.217194	12261.174805
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224448
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SPECTRUMID=CCMSLIB00016224448
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016224450
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016224452
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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166.077148	3054.081787
179.086563	381.75528
180.093292	1125.923584
180.104416	140.025467
181.10112	19030.265625
228.062347	166.267288
229.065155	87.040909
232.075546	234.308197
235.055695	135.768188
240.06546	60.095451
248.067139	715.095093
253.090134	193.050919
254.077728	316.875458
269.053558	59.838181
274.083496	2260.786865
280.076721	2515.239258
281.062286	516.849365
286.078613	85.526367
288.064117	158.081818
302.079437	2589.302734
309.113617	588.882874
310.099976	205.008057
311.09198	969.266479
316.094055	543.418152
320.110596	407.205109
324.09903	2690.181641
330.108246	758.949036
331.115814	944.383728
336.098663	758.864624
337.108826	1964.102173
350.114502	5637.293457
351.121918	10622.15332
351.151093	34.715458
358.104767	417.137329
360.114594	598.899719
362.11499	3203.170898
368.109192	90.540001
378.109009	7030.634277
379.11734	24840.082031
382.123413	1196.235474
413.167236	68.553642
440.162079	1905.502441
460.170807	6176.025391
461.15802	387.927673
468.160065	17473.869141
486.168152	30.487268
488.165283	8018.38623
508.175323	202.90274
528.177795	122617.3125
528.205627	3649.043213
529.443481	27.540003
530.006653	27.189091
530.44574	34.134548
530.66571	19.473633
530.853821	12.405455
530.959656	35.886578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224458
PEPMASS=388.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acranil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(O)CNc1c2ccc(Cl)cc2nc2ccc(OC)cc12
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INCHIAUX=UDDPPYHULIXFDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224458
SCANS=12975
58.07164	1063.184326
70.069191	128.877762
72.083908	187.098175
86.098915	13922.269531
86.106651	153.447601
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100.113678	502.480072
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130.130936	134.233429
201.033936	167.045166
236.092697	49.761311
240.047516	143.869751
244.052765	3773.318359
257.050293	52.040539
271.063599	573.634949
273.076721	96.18161
273.082458	72.673218
315.089844	1605.937866
370.167877	199.150101
370.185425	52.453907
388.178711	106.298233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224459
PEPMASS=415.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivarmacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1
INCHI=InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)
INCHIAUX=DNBCBAXDWNDRNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224459
SCANS=12976
66.614479	94.0
81.048576	100.0
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110.097939	778.0
110.109467	119.0
140.702148	83.0
149.08194	1455.0
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158.003922	68.0
233.776199	88.0
258.17099	2353.0
258.970123	20.0
259.167419	66.120461
259.789673	45.0
338.05658	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224460
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dioxadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
INCHI=InChI=1S/C20H23NO2/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)22-15-19(23-20)18-13-7-8-14-21-18/h1-6,9-12,18-19,21H,7-8,13-15H2
INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224460
SCANS=12977
39.034218	110.569824
41.048927	241.379333
42.044033	135.967438
43.027428	205.850784
43.064426	110.843552
44.059071	1382.463379
53.044659	40.758022
54.041019	58.150356
55.060928	1314.675659
56.056488	739.212891
56.969856	23.297651
57.021069	30.117773
57.040119	598.572449
58.035889	182.561111
58.072536	163.39624
60.05098	89.690651
65.044273	70.063889
67.049492	66.905975
67.058838	898.446655
68.054337	514.873108
69.074333	647.490234
70.069031	99.926125
71.05336	104.39283
72.048302	92.796547
74.064133	100.440887
77.041924	304.426147
79.057159	1426.990356
80.054298	87.811035
81.072914	2586.185059
81.08535	53.050037
82.068336	834.904785
83.08876	218.063705
84.083519	4336.836426
85.069252	18.619375
86.099083	113.033287
91.055496	122.318024
93.070847	187.105774
95.075768	173.039963
97.066414	338.649078
97.088959	45.323406
98.097908	242.38002
99.083	108.57943
100.113174	67.951736
105.034126	89.769325
108.082253	717.326233
110.097244	3471.833984
110.105392	50.941681
110.11113	38.622906
111.277245	15.514067
127.968948	19.209826
128.062164	47.823826
128.095459	80.565651
128.107513	16082.491211
128.1185	180.755173
128.124634	77.750443
128.200836	12.258155
128.736816	12.978926
128.846497	17.221748
128.906952	10.870817
129.088089	14.210816
152.062561	114.546532
165.069336	89.371895
167.085037	597.72522
183.081528	28.821995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224461
PEPMASS=342.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224461
SCANS=12978
39.033932	287.499451
41.035904	45.14595
41.048904	803.748779
42.043922	353.091248
43.027454	64.787422
43.063953	1313.095337
43.070515	96.23056
44.058865	1101.384033
56.05603	5974.339355
56.060215	166.614746
56.068169	19.573
57.039013	145.006577
57.077209	54.635658
58.070095	58.073086
60.088261	73.276833
65.043724	77.739037
67.059952	51.375977
69.073555	39.101223
70.069458	1622.346924
72.047569	37.863136
72.084885	14056.475586
72.093048	102.758499
72.74588	17.40276
73.002594	27.672077
73.082237	36.123211
74.063637	1664.612183
79.058372	158.146332
81.073219	471.753296
86.062904	61.010082
86.098778	190.767792
91.05648	5245.053223
91.064781	13.520221
96.082565	21.819899
98.098152	6251.779785
100.113899	67.31485
105.071159	605.28656
107.050415	108.550468
114.091919	187.659424
115.055458	162.635956
116.072754	19.61331
116.107849	16046.956055
116.120529	142.568863
116.126541	42.009712
117.070877	77.304428
117.104179	25.364014
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118.073631	46.810265
129.068527	118.586494
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133.027252	95.511787
133.066269	69.583138
145.063583	48.201576
161.059036	174.585617
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227.109772	15.849898
265.121338	766.655823
324.197174	308.45462
342.207458	2239.458252
342.220795	52.042946
342.23703	15.819735
343.198212	25.849018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224462
PEPMASS=504.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xl-888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1
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INCHIAUX=LHGWWAFKVCIILM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224462
SCANS=12979
41.049385	59.25378
65.042877	102.806519
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187.121536	146.610138
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215.118668	30.817627
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255.148911	797.060608
255.161346	65.659142
363.181091	44.267948
401.235779	343.138062
403.213013	89.619087
419.245392	999.286621
431.207886	1218.784912
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436.270081	35.051239
448.219604	34.062336
448.23468	80.195328
469.261414	1695.37085
470.386322	13.132018
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471.738007	11.80986
487.270203	1290.179565
488.260986	193.681046
488.277893	287.326752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224463
PEPMASS=330.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitisinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCC(=O)C1C(=O)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1
INCHI=InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
INCHIAUX=OUBCNLGXQFSTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224463
SCANS=12980
75.007927	479.170319
84.061409	105.360611
104.015343	178.412308
119.011917	88.278786
126.015053	1448.164429
146.020676	359.191895
202.00972	101.031715
218.005936	2292.536865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224464
PEPMASS=371.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=105350-26-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1
INCHI=InChI=1S/C23H18N2O3/c26-23(27)20-9-2-4-11-22(20)24-17-7-5-8-19(14-17)28-15-18-13-12-16-6-1-3-10-21(16)25-18/h1-14,24H,15H2,(H,26,27)
INCHIAUX=LMPZHLXYBWGGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224464
SCANS=12981
91.056969	75.386345
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128.049789	295.187958
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335.118805	804.217285
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354.143066	276.716461
371.138611	1827.420898
372.128937	50.690437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224465
PEPMASS=477.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA1000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1
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INCHIAUX=DDSMCPASYQDKFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224465
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332.023499	27.743099
373.183441	100.685066
401.214294	860.648621
415.228516	922.163147
429.245575	2225.737061
433.190582	232.486893
447.200897	314.874542
449.216492	733.302856
462.226074	579.535217
462.243225	30.365181
475.233154	190.639771
477.157196	66.881805
477.22583	274.478424
477.249115	85242.03125
477.274719	2126.998779
477.894287	22.342535
478.081818	11.0
478.445557	58.699436
478.746948	55.806084
478.773834	86.833687
479.442688	34.365181
479.669983	27.89172
479.88681	79.895538
479.980652	18.423212
481.096161	37.828732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224466
PEPMASS=468.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95445-79-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1c(F)ccc(Cl)c1C(F)(F)F
INCHI=InChI=1S/C20H19ClF5NO4/c1-8(2)31-19(29)13-9(3)27-12(7-22)15(18(28)30-4)16(13)14-11(23)6-5-10(21)17(14)20(24,25)26/h5-6,8,16,27H,7H2,1-4H3
INCHIAUX=OBWJAVIHPMZUHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224466
SCANS=12983
43.06514	144.0
81.016068	114.0
106.065254	139.0
122.058624	90.0
162.050964	48.0
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203.105362	91.0
208.061249	765.271912
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228.064407	422.841461
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270.104584	66.0
278.013794	72.0
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300.016541	123.0
306.124725	67.0
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316.980316	132.0
326.019867	80.0
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334.031586	56.0
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366.299011	54.0
368.026459	78.0
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380.048553	82.0
386.048737	95.0
388.034424	442.0
390.031464	139.0
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405.029541	90.0
406.047974	70.0
408.043793	263.0
410.032715	66.0
527.775635	89.0
847.227905	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224467
PEPMASS=478.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralatrexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
INCHI=InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)
INCHIAUX=OGSBUKJUDHAQEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224467
SCANS=12984
106.041832	136.380661
121.052513	244.353973
133.050323	402.836121
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148.061203	183.068207
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263.103058	58.371838
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288.110138	84.573364
304.118988	3567.134033
322.129913	1267.928223
331.117493	46.705574
331.130524	14067.828125
332.114349	31.708179
348.151245	22.611126
349.128052	78.332672
349.141205	6344.930664
349.163361	147.513763
355.169739	70.389404
372.191376	120.55574
406.171417	71.377296
407.182373	346.55365
417.182068	67.248642
432.179626	978.857666
433.15918	77.222427
451.174438	1771.660767
460.171906	457.594574
478.183228	8347.651367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224468
PEPMASS=355.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vincamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2
INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224468
SCANS=12985
42.044838	223.975006
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82.06794	324.564789
83.051956	2069.32959
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93.05896	157.430801
93.072174	1053.702637
94.067101	209.899063
95.050453	234.492355
95.087173	2110.397705
96.081741	430.407623
98.09919	489.448639
105.070763	957.124756
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107.085976	828.527893
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110.061798	179.965302
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112.11245	926.484802
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115.054375	431.061127
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117.070335	629.569458
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252.13858	194.64241
253.162186	120.561188
253.17041	397.57251
260.143677	181.671112
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266.116699	621.291626
266.153381	208.911346
268.133026	3497.882812
274.126038	134.036591
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278.114868	225.117538
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280.13324	7196.181152
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293.140411	611.701904
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295.180603	2644.940186
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305.166046	425.453003
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307.141205	726.837585
308.142365	175.098679
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308.164825	5227.870117
309.158539	882.284302
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320.164032	399.032928
326.172882	748.412476
337.191071	35815.75
337.212952	315.280975
338.175873	330.541504
355.201782	11865.954102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224469
PEPMASS=456.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piprofurol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1
INCHI=InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3
INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224469
SCANS=12986
39.034603	85.074646
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54.040916	964.573792
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67.045761	69.397896
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69.067543	65.493057
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173.063705	128.789047
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423.204254	292.743042
438.227386	14368.103516
438.98172	28.510044
440.272797	39.940529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224470
PEPMASS=438.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piprofurol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1
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INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224470
SCANS=12987
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265.119934	1674.887329
265.990387	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224471
PEPMASS=429.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=irbesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224471
SCANS=12988
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386.22345	1917.238403
400.223572	45.738716
429.242645	219.430786
430.226868	55.823803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224472
PEPMASS=501.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mupirocin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
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INCHIAUX=MINDHVHHQZYEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224472
SCANS=12989
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153.090469	227.36998
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157.048828	121.740929
157.068939	77.856697
159.081696	289.599701
161.060516	392.138702
161.096512	386.901672
163.07515	323.228821
163.110886	272.827423
165.053345	82.421082
165.090866	334.84024
167.105408	353.324799
170.106613	75.862381
173.0979	229.930679
175.074097	391.493195
175.109741	123.184654
177.091507	444.098785
179.069382	479.303009
181.085419	103.252991
189.0914	146.120346
191.107422	191.740021
193.084595	135.649887
195.102509	180.049927
197.116547	203.303162
201.125183	182.538605
205.085831	126.901154
207.103043	106.40361
209.116501	507.706451
217.086685	152.731598
217.156815	82.196205
223.0961	238.698151
225.126984	70.970055
227.129578	380.403229
235.095688	208.123627
239.091232	142.881836
253.106354	160.365875
263.167786	148.771545
265.141327	107.857231
273.151123	307.540771
291.159271	283.722412
309.171112	265.604492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224473
PEPMASS=316.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fendiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224473
SCANS=12990
51.030331	93.910103
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77.04187	7057.140625
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78.054649	31.159163
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103.035118	16.12454
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105.375732	24.47333
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106.05555	33.004173
106.361328	10.52829
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115.055626	601.401184
117.070877	2243.350098
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141.068329	60.811634
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152.061981	607.996582
152.06842	56.246422
165.068542	193.770508
166.078262	219.457977
167.085754	3817.97583
167.098526	80.740326
180.095383	60.705849
195.117249	830.129272
212.143921	1751.182007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224474
PEPMASS=502.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIMASARTAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224474
SCANS=12991
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346.137451	286.406982
429.157654	46.73518
431.168762	86.09761
459.222412	40.536903
460.225739	63.531654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224475
PEPMASS=336.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ontazolast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2
INCHI=InChI=1S/C21H25N3O/c1-15-10-11-20-19(13-15)24-21(25-20)23-18(17-9-5-6-12-22-17)14-16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14H2,1H3,(H,23,24)
INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224475
SCANS=12992
41.04937	439.324738
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203.153275	64.294624
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336.197693	146.122955
336.207733	2238.310303
336.236877	62.072376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224476
PEPMASS=528.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VXHRQVMQVYQGQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224476
SCANS=12993
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532.160522	15.933784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224477
PEPMASS=529.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4209777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1
INCHI=InChI=1S/C31H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(36)37-29-21-24-26(34)19-23(32)20-28(24)38-31(29)22-16-17-25(33)27(35)18-22/h16-20,29,31-35H,2-15,21H2,1H3
INCHIAUX=HZXGLEQMLNKLOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224477
SCANS=12994
39.033939	115.0
41.048382	123.0
57.075951	225.0
67.057381	125.0
77.041809	101.0
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119.049606	97.0
123.044296	4353.319824
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152.080643	29.0
161.058823	100.0
165.052032	337.680603
169.066986	128.0
171.037247	28.0
250.65184	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224478
PEPMASS=393.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naftopidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224478
SCANS=12995
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337.159973	69.359024
391.245514	12.002527
392.207886	12.035362
392.214111	17.310495
392.250214	13.087248
393.186432	27.365252
393.223206	146.54982
393.250916	24.08816
393.263641	25.062246
395.197876	22.724026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224479
PEPMASS=388.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acranil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C21H26ClN3O2/c1-4-25(5-2)13-15(26)12-23-21-17-8-6-14(22)10-20(17)24-19-9-7-16(27-3)11-18(19)21/h6-11,15,26H,4-5,12-13H2,1-3H3,(H,23,24)
INCHIAUX=UDDPPYHULIXFDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224479
SCANS=12996
58.064728	1068.633301
72.079727	92.170113
86.096176	12353.310547
86.106689	178.027527
86.712997	34.404064
87.256447	30.028545
100.111458	645.543945
112.111443	65.056679
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130.122452	3283.5354
201.033585	143.0755
229.030609	57.277985
244.052444	2975.007568
259.065399	102.410431
271.064148	463.280518
297.079987	160.151825
315.088989	1129.024658
317.091736	115.492737
370.166901	225.336258
388.167511	74.021477
390.171692	40.058708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224480
PEPMASS=415.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ivarmacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nsc(NC(=O)N2CC3CC(N(C)c4c5cc[nH]c5ncn4)CC3C2)n1
INCHI=InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)
INCHIAUX=DNBCBAXDWNDRNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224480
SCANS=12997
44.049568	1393.951538
56.048981	172.208023
67.054306	184.673019
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70.028687	67.192581
77.038788	561.621216
79.053848	1095.39209
80.050056	77.950912
81.05735	63.621044
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81.077034	168.233231
81.153572	24.288818
82.06443	57.980297
83.02298	223.668076
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93.06955	2453.61499
93.079605	110.992859
100.979416	101.630089
107.048279	354.80191
107.084564	55.59166
108.080948	237.33165
110.08223	86.95314
110.096146	17485.962891
110.105766	140.602524
110.115593	68.112328
114.996559	108.513596
118.039238	262.113831
120.055099	67.26152
132.056351	95.586044
134.05864	329.138794
144.022339	114.200233
147.067032	101.055992
148.070587	120.598892
149.009109	56.13586
149.082138	23245.300781
149.097015	84.834373
149.102097	37.852715
158.002655	1218.474121
161.080841	93.898979
173.084488	55.294876
229.144028	237.629135
256.153229	165.31575
258.171326	29498.892578
258.191101	185.642914
259.444183	18.863279
260.198273	21.716846
284.151794	506.740631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224481
PEPMASS=355.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=vincamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC12CCCN3CCc4c(C31)n(c1ccccc41)C(O)(C(=O)OC)C2
INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224481
SCANS=12998
44.049633	1819.625732
53.038593	144.140778
54.033539	84.827179
55.017212	555.332886
55.053738	460.644775
56.049175	918.79425
58.066673	124.287048
59.012836	144.573456
65.038414	186.246521
67.053551	1959.64978
68.049194	569.469849
69.033203	119.199684
69.069382	156.503464
70.064949	1934.552368
72.080757	106.612289
77.038582	591.028259
79.053833	978.821716
80.0495	384.803345
81.031914	319.396149
81.069298	829.20105
82.064873	532.536743
83.048569	2650.240479
83.086754	88.842239
84.080109	590.44281
91.053925	1351.59375
93.069489	904.262512
94.065384	321.614197
95.047707	380.166595
95.085106	2362.124756
96.080116	749.345581
100.074959	197.40448
105.070137	1245.545532
106.063843	489.215485
107.048363	208.918503
107.084801	815.844543
108.080238	774.749817
109.101501	302.868744
110.096054	2574.626709
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110.111046	117.813629
112.111679	722.268127
115.054634	196.195663
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119.084625	161.982285
120.080399	438.361511
121.064598	682.990601
122.095665	475.489624
123.080261	1261.966309
123.105362	272.963745
124.111671	2402.155762
127.053543	409.649597
129.069641	516.202271
130.064545	1268.503662
132.079147	620.889771
133.064728	230.47139
134.095367	1264.467285
135.080078	565.431091
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149.081619	82.278969
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152.106705	2961.250488
153.054001	102.057594
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155.070206	155.771988
156.081055	733.665466
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186.093613	112.762375
194.117462	1172.223022
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204.080612	281.263275
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208.111099	521.630188
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223.124359	183.139099
224.143051	670.616577
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248.145248	529.730286
250.087585	121.884491
250.162109	368.88797
252.101669	248.666718
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254.121124	110.243057
261.15097	147.276276
265.109955	530.327515
266.120819	223.596176
266.155151	102.624329
267.126038	1623.409058
268.133179	2466.793701
276.124847	204.319595
277.169159	1170.776733
278.118561	142.630798
278.153229	129.4133
279.126312	661.46283
280.11908	198.131363
280.133057	6870.022949
280.149658	103.962204
280.16333	84.384529
291.125671	306.72467
293.139465	589.219849
294.149414	6773.466797
294.164185	87.648308
295.181335	2109.673828
305.163666	647.620422
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308.153168	2290.436768
308.164307	4186.922363
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320.157715	99.829086
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326.17511	482.368744
337.190796	29733.537109
337.210938	216.649048
338.163208	117.064087
338.174316	250.802582
355.201874	9874.428711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224482
PEPMASS=310.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HGKAMARNFGKMLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224482
SCANS=12999
39.022968	150.14505
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82.064743	1564.381348
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165.070709	231.106064
167.085388	1078.243896
183.081726	61.105251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224483
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fendiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
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INCHIAUX=NMKSAYKQLCHXDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224483
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50.014481	104.462105
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224484
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OUBCNLGXQFSTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224484
SCANS=13001
75.003654	401.711823
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218.006195	1976.906982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224485
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=105350-26-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1Nc1cc(OCc2nc3ccccc3cc2)ccc1
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INCHIAUX=LMPZHLXYBWGGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224485
SCANS=13002
102.044807	85.693039
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353.128876	4512.869629
353.14505	44.228729
371.140625	1510.668091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224486
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CRA1000 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(c1nc(C)cc(N2CC=C(c3cc(F)ccc3)CC2)n1)c1c(SC)cc(C(C)C)cc1
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INCHIAUX=DDSMCPASYQDKFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224486
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135.10408	110.515152
136.074112	96.223145
137.082794	296.572968
137.095596	166.154282
146.054504	231.046829
146.072189	84.702477
148.112137	187.564713
161.076202	412.961426
162.12735	736.930359
163.056778	106.327827
163.097794	222.447769
164.059082	137.958694
166.068481	114.104683
174.107117	108.528931
175.097534	54.090904
176.086426	90.418732
237.112656	102.476585
239.128876	439.396362
240.146835	96.873276
253.144714	1058.253418
253.156815	110.528931
258.108063	140.479324
259.103394	249.908676
267.160553	1104.115723
269.177429	269.300262
281.175964	959.56189
287.134857	195.948318
296.157104	114.278229
301.149445	1104.300537
329.180084	27028.761719
329.208313	110.195587
330.213348	90.209366
331.177551	468.093414
401.214203	669.572754
415.22467	405.451843
429.246094	1025.090454
433.186035	301.47937
448.204315	203.709763
448.227936	160.99086
450.218719	130.02478
462.229218	444.258301
477.248627	42355.304688
477.275024	396.542755
478.204193	145.76033
479.512238	49.344349
480.068329	47.371906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224487
PEPMASS=528.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL214719 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4ncc3Cc3ccccc3)c2)cc1
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INCHIAUX=VXHRQVMQVYQGQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224487
SCANS=13004
77.038048	299.206635
79.054733	502.931732
91.053574	1505.447632
103.053421	718.682068
104.062103	2691.722168
105.069931	5026.262695
107.048859	8094.398438
107.060966	189.417038
123.059097	169.481369
131.048843	3088.712646
149.059723	7994.523438
149.071228	218.585236
149.07692	76.172806
151.056122	69.370903
153.070663	202.933029
165.069168	329.657532
166.078568	648.309326
179.085754	177.623428
181.101028	5924.624023
181.109985	112.67067
182.80275	15.471184
232.073868	129.755096
248.065872	196.272507
254.079193	66.646576
274.083923	364.650543
280.07785	420.307434
288.066071	155.160431
301.07016	33.620426
302.079163	1070.635132
310.12442	228.338867
311.093048	103.568382
324.100739	810.632996
331.111542	119.023102
332.122101	89.418159
336.099213	264.190826
350.116211	1608.801392
351.123993	2846.133301
351.141205	130.96933
351.761627	33.714012
352.113953	93.028275
358.107422	148.768967
360.120605	119.722679
362.114685	1060.895752
378.109833	2307.617676
379.118195	8103.055176
380.89743	25.878601
382.12323	275.339874
439.149658	56.634243
440.164886	386.06723
460.1698	2197.907715
468.160309	5922.385254
469.191376	45.144539
488.165527	1767.577271
527.454773	49.408405
528.178772	36534.46875
528.206482	424.723541
529.097961	10.162034
529.534363	37.172298
529.578552	31.479916
530.128052	50.400684
531.083191	15.942382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224488
PEPMASS=478.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pralatrexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
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INCHIAUX=OGSBUKJUDHAQEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224488
SCANS=13005
77.038872	154.532654
84.045349	153.46666
94.064323	96.098991
105.033127	515.994629
121.047348	133.873398
128.062607	243.84108
133.050186	1247.107056
135.053543	1218.045776
148.061401	332.280579
155.048492	852.521118
162.064636	624.049133
175.072159	29029.316406
175.087463	76.923233
175.711884	29.895622
175.836823	31.620876
175.965179	66.005386
176.090378	170.494278
176.724365	31.247137
183.067764	105.456573
189.089371	364.603271
200.092712	208.939392
263.10257	81.351517
264.116882	84.785858
276.124969	508.773712
303.132782	378.37912
304.119659	4972.633789
305.14856	138.253204
322.130035	1696.968384
330.14682	227.955551
331.130371	21509.455078
332.290405	49.164986
348.14978	177.506409
348.159973	140.560944
349.141296	9527.836914
349.163116	196.664642
372.19223	232.154221
386.174408	41.862625
405.168457	198.884171
407.182587	468.059753
416.181885	182.719177
432.176971	1594.744507
438.153107	314.317841
451.171814	2374.084473
460.175415	552.312439
478.182861	10566.827148
479.977966	22.236364
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224489
PEPMASS=456.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piprofurol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1
INCHI=InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3
INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224489
SCANS=13006
39.021156	82.975182
41.038277	258.121887
42.033714	271.794189
44.049335	772.911438
53.038467	71.113739
54.033779	668.596985
55.041595	1535.646606
55.054279	810.344604
56.040768	37.206001
58.064827	323.708832
67.053276	106.791389
68.049385	317.222931
69.057144	1909.157471
69.069603	1824.076416
69.081253	63.297371
70.065132	1229.266724
81.058968	128.57695
82.064507	1780.589478
83.07267	12316.110352
83.07811	89.091751
83.085167	238.79158
84.070953	138.701202
84.091614	38.715168
85.082962	146.573959
85.088287	4724.632812
85.097412	29.89892
91.051208	120.108353
96.080597	5442.598145
96.091026	169.922241
98.096115	10539.09375
98.10553	97.116844
98.11657	26.795507
99.106621	87.099243
103.054771	62.991486
105.069046	119.961258
107.048691	4254.859375
108.071754	67.368828
109.090721	87.258217
110.096214	3249.779785
112.043602	25.534708
112.072731	24.084593
112.102493	17.457685
112.112038	36531.996094
112.125771	338.506195
112.607544	18.771988
112.623466	38.218624
112.761475	19.837799
112.775841	10.820967
112.865662	20.930874
112.955406	16.025625
113.005997	14.903931
113.071259	24.641508
113.239441	10.390294
113.295204	15.883384
113.713478	12.096848
121.063927	348.489227
128.1064	349.695129
131.048843	131.562988
133.064163	63.619511
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145.063492	39.344017
147.043823	833.798035
149.022812	32.057747
160.052063	36.29517
162.031052	199.767288
177.054871	290.357361
189.057648	71.544899
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204.039902	113.111076
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206.059021	42.904037
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207.102509	433.537231
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220.072937	155.145706
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233.045883	49.7029
235.096695	362.014923
287.151642	74.7351
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300.159424	99.981522
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307.175293	37.865677
310.085144	23.839426
311.086548	29.117832
316.153931	80.127487
323.123291	37.09779
324.1362	1644.286621
325.130035	31.083313
332.183716	384.480438
340.128876	592.735596
353.138062	43.016884
355.154449	313.022797
407.211914	110.931526
408.181488	683.371887
423.194305	141.135223
423.209259	115.420807
424.209412	21.86116
438.227783	12066.395508
438.256744	103.59433
439.250366	41.831547
439.457245	17.973015
439.577057	19.448053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224490
PEPMASS=438.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piprofurol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ccoc2c(OC)c(OCCN2CCCCC2)c1C(O)CCc1ccc(O)cc1
INCHI=InChI=1S/C26H33NO6/c1-30-23-20-12-16-32-24(20)26(31-2)25(33-17-15-27-13-4-3-5-14-27)22(23)21(29)11-8-18-6-9-19(28)10-7-18/h6-7,9-10,12,16,21,28-29H,3-5,8,11,13-15,17H2,1-2H3
INCHIAUX=LIAPJIQUUKLLDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224490
SCANS=13007
115.922508	40.0
179.073959	110.0
181.700195	11.0
261.902466	11.0
378.122314	77.0
622.516846	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224491
PEPMASS=364.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propafenone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224491
SCANS=13008
249.091064	37.068398
305.114594	37.745541
364.022614	21.627369
364.189209	156.634659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224492
PEPMASS=342.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propafenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
INCHI=InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
INCHIAUX=JWHAUXFOSRPERK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224492
SCANS=13009
41.038776	510.750519
43.054459	1068.21521
44.04953	878.152771
72.080673	7078.238281
74.060127	816.396545
91.053955	2743.210205
98.096123	3138.927979
105.069366	640.316895
116.106934	6893.780762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224493
PEPMASS=393.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=naftopidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
INCHI=InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
INCHIAUX=HRRBJVNMSRJFHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224493
SCANS=13010
41.026314	59.774166
42.034046	792.292419
44.049362	253.613998
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56.055595	66.47644
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114.091133	4179.262695
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120.056015	64.020714
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129.069336	908.327637
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132.043259	122.311485
132.06723	87.926201
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136.0755	6921.295898
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137.174515	29.401466
141.069702	105.639153
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144.083389	28.101133
145.063934	164.891586
145.075287	180.302109
146.059479	173.29657
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148.075668	1264.154907
150.081985	55.468716
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192.124359	292.360229
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203.119614	450.950073
205.133514	6620.351074
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207.13887	26.879349
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219.11171	47.226433
219.149918	255.395859
231.149597	993.321777
233.16478	1126.04541
235.144028	3136.148438
236.138916	110.483025
244.13295	1320.30127
249.159698	2998.394775
250.185898	41.99979
256.13324	40.628971
264.148499	65.096848
375.198273	59.237991
375.20752	226.270126
391.202515	239.416382
393.202148	280.078552
393.217377	11582.083008
393.236694	118.575844
393.2435	37.911076
395.229126	55.097084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224495
PEPMASS=429.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=irbesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224495
SCANS=13012
67.054688	65.679878
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235.098938	187.9888
290.161499	54.944458
386.222321	1620.792236
400.228577	84.744751
429.238251	269.614594
429.247284	19.986794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224496
PEPMASS=526.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xl-888 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1
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INCHIAUX=LHGWWAFKVCIILM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224496
SCANS=13013
526.279114	426.850128
526.285034	24.134993
527.272156	36.68774
527.278442	52.563305
527.29895	34.413361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224497
PEPMASS=504.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xl-888 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)Nc1c(C(N)=O)cc(C)c(C(=O)NC2CC3CCC(C2)N3c2ncc(C(=O)C3CC3)cc2)c1
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INCHIAUX=LHGWWAFKVCIILM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224497
SCANS=13014
67.0541	364.74884
69.033089	296.519623
77.03846	342.446228
91.054008	528.016418
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133.075134	128.565903
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215.119125	173.583481
216.103363	174.91748
229.134003	85.362068
233.131241	67.602135
255.148895	1550.813354
307.180786	39.575089
325.190613	68.162193
380.20929	68.300934
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403.212128	107.214584
414.203552	90.831253
419.244232	1082.442139
420.275208	17.234606
431.206757	1009.763123
432.215668	110.301132
448.235687	155.946854
469.240387	103.669815
469.260315	2410.797119
487.058075	30.589991
487.270691	2142.055176
488.295868	42.368752
488.65802	10.847655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224498
PEPMASS=501.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mupirocin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MINDHVHHQZYEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224498
SCANS=13015
39.022621	76.885193
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55.017647	340.579742
55.054462	801.269836
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183.104446	105.014175
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195.103317	122.926857
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261.148834	85.694504
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273.150452	316.911926
291.159363	423.928375
309.169464	117.202423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224499
PEPMASS=502.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIMASARTAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AMEROGPZOLAFBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224499
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459.22583	25.117481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224500
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ZWRRJEICIPUPHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224500
SCANS=13017
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439.187958	40.607197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224501
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ontazolast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(NC(CC1CCCCC1)c1ccccn1)n2
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INCHIAUX=RVXKHAITGKBBAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224501
SCANS=13018
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173.119629	110.946411
186.126801	219.884415
187.987076	54.842815
188.015244	34.933334
188.075119	125.575523
188.122437	47.737377
188.143555	56451.277344
188.159317	490.817841
188.542023	53.22221
188.551422	67.844765
188.857361	14.571448
189.004898	26.145775
189.089264	21.521734
189.099182	28.333151
189.235779	33.337105
189.305283	13.865386
189.412476	17.184862
189.651596	11.61266
190.143784	55.835587
190.630493	12.225835
203.15419	52.118595
237.094315	28.397165
238.108688	54.925064
336.19516	117.300293
336.207306	1948.699829
337.205536	188.102753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224502
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RUTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224502
SCANS=13019
41.037292	158.136078
43.016979	519.145874
43.053368	115.962646
45.032318	1006.88324
45.823311	15.727365
53.038502	213.983719
55.018574	193.286331
55.053467	94.496208
56.019794	43.395405
57.011799	51.485359
57.032681	2007.601807
61.027573	543.827148
69.032372	1130.789795
71.048264	13409.736328
71.056099	128.921097
71.060371	38.102741
73.027344	883.530823
73.06321	83.595207
75.043053	451.617737
81.033073	643.676392
83.010353	79.96563
83.048325	650.430481
85.027725	17860.353516
85.038803	130.000656
87.043114	771.628052
91.037903	232.203262
97.02771	1658.350952
99.043594	626.813293
101.059349	101.532104
103.037216	83.160919
109.027565	537.833801
111.043671	362.23938
115.038422	260.016083
127.039032	1268.459229
129.054611	1774.874878
137.021988	188.147263
145.049866	597.723572
147.063049	240.449539
153.01799	154.505005
165.017273	118.099518
303.00293	41.288334
303.027679	82.610718
303.050262	64025.378906
303.070404	464.787964
303.199799	22.960463
303.55719	26.183979
304.077881	46.009701
304.098053	93.892052
304.369415	31.236078
304.631348	19.025122
304.951477	24.513947
429.081116	37.64101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224503
PEPMASS=614.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNAP-7941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1
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INCHIAUX=FWMHZWMPUWAUPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224503
SCANS=13020
42.032883	81.160751
44.048489	763.852234
55.053459	116.79084
56.011398	134.137909
58.027798	113.087166
69.99157	211.61969
70.064186	1313.463989
72.080559	43.691982
83.073166	143.837006
84.043854	322.000549
84.079956	391.994263
86.059059	723.397156
94.065147	402.283203
96.080353	1434.443481
98.095665	2254.523926
99.018372	1726.273315
101.072067	210.726562
106.067482	112.661285
110.095673	44.249771
111.103844	135.599731
112.10627	46.972866
113.070312	6217.057129
118.063744	285.850891
120.081772	274.950684
124.110992	318.443939
127.050026	6218.662598
127.060577	153.99881
127.085373	161.330063
129.069427	62.234169
131.07373	273.961945
132.079971	600.809021
133.066132	48.045246
133.087479	80.334206
134.09552	369.593414
136.074875	256.222565
139.086166	1223.036743
140.032944	76.81958
145.089783	90.17495
146.095901	759.434204
146.109528	133.090683
148.075531	180.154068
148.113251	211.218292
151.035767	100.424095
160.076492	201.605469
160.111343	1638.633423
160.123535	166.340805
162.0905	1025.86499
162.099792	82.444527
163.086731	258.352875
165.051178	115.321053
165.102463	190.369003
167.11763	4374.59082
167.125229	96.829536
167.131973	54.675743
167.141541	47.553219
170.09729	112.169609
174.091599	349.753143
174.100708	43.190125
176.106216	295.636383
177.138794	42.743698
178.046234	386.916107
179.054901	284.275421
188.106094	643.809937
188.128723	52.232162
189.111633	37.355034
190.121902	218.227036
194.07872	44.671772
195.045914	87.869637
202.121613	344.162659
203.116531	133.825592
206.040802	472.31485
210.072357	1481.622314
215.116196	79.274818
217.134323	178.540878
217.166107	89.667877
219.149261	1497.501587
231.150208	3533.244141
238.067947	535.535645
241.170807	169.254044
242.174225	51.415363
244.153366	51.091068
245.164536	52.002728
257.165527	517.728882
258.168121	122.163681
259.18042	1101.567017
260.176178	633.090698
261.178314	165.74498
270.093323	2204.866455
281.073242	320.486542
282.077301	75.872986
284.171814	42.041313
300.16806	181.285248
301.176422	63.67733
301.200958	67.511452
301.878723	37.21471
302.09552	81.903313
302.148743	246.395538
302.162689	107.60527
302.175873	71.997398
302.186981	138428.125
302.20697	8710.384766
302.336334	65.095207
302.6922	142.265854
302.70224	337.55426
303.172485	81.296295
303.357941	50.529182
304.48175	38.184212
313.094696	61.860054
313.1026	286.502289
345.012878	69.759567
345.191681	12434.091797
345.214661	139.613281
347.205353	102.422493
530.769043	57.518326
614.278625	2391.204102
614.354614	52.802105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224504
PEPMASS=356.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11918299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC
INCHI=InChI=1S/C22H29NO3/c1-3-15-23-16-19(25-2)17-26-22-12-8-7-11-20(22)21(24)14-13-18-9-5-4-6-10-18/h4-12,19,23H,3,13-17H2,1-2H3
INCHIAUX=RVQWLGYJMUKJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224504
SCANS=13021
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114.091675	80.222008
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130.122375	10838.740234
131.048172	77.256432
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133.02829	15.126604
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143.084915	82.833511
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161.058395	284.292816
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192.139694	58.11467
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221.098312	68.205437
223.11142	40.981865
224.166351	84.250931
247.111191	20.915928
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265.121552	1005.694214
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324.195129	515.466736
324.203735	29.830824
338.210999	70.728745
356.185577	12.612423
356.222198	3290.435303
357.244659	12.668767
358.242706	56.650291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224505
PEPMASS=305.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tracazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC
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INCHIAUX=PCTRYMLLRKWXGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224505
SCANS=13022
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214.103073	88.157181
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305.197845	5835.081543
305.210541	82.049423
306.219513	92.90995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224506
PEPMASS=347.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorproethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DBOUGBAQLIXZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224506
SCANS=13023
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248.004013	115.389938
274.044586	400.696472
347.119843	50.806892
347.133331	557.422119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224507
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FG-5893 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
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INCHIAUX=NDCPNKXUTJGQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224507
SCANS=13024
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129.070709	121.162331
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143.842712	28.250216
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146.041306	30.901587
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149.075714	3636.039062
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171.057129	42.253967
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179.081497	24252.894531
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183.059296	223.763519
188.082458	41.718693
189.09021	390.517334
190.098083	60.951382
203.066406	1502.644409
203.081116	79.085335
205.097229	1133.834717
206.092316	73.02124
207.11293	1268.232666
217.082535	52.402142
219.100723	141.922379
220.10228	120.821259
221.108902	49.205677
231.13945	66.27375
243.100067	186.931015
272.12204	35.41341
286.14505	29.764248
287.137939	36.752808
288.156067	5613.098145
288.178436	60.624523
300.14682	154.648804
300.155334	740.085693
314.163483	52.450306
314.171509	325.275665
316.150818	40.322231
405.203949	41.435413
406.208862	159.673767
406.21759	49.191666
407.209991	49.711391
416.189362	41.295307
416.200043	66.780655
423.185272	357.087402
424.200745	57.677574
432.180878	85.891113
433.194214	33.273605
434.204193	1652.390259
434.223785	62.09375
434.236633	32.59766
437.189636	68.747002
464.213837	270.479126
466.229858	8013.666504
466.25351	34.297428
466.260315	59.740231
466.267426	47.20026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224508
PEPMASS=318.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butenafine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224508
SCANS=13025
21.553387	51.202957
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42.033276	83.428352
55.053207	431.978851
57.069195	75.39933
63.022106	83.432762
69.06971	48.683086
79.054268	175.452454
81.067451	19.255514
91.053368	1484.295898
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103.053429	181.171432
104.061409	621.55426
105.06942	4071.758789
105.07756	27.681894
107.084908	1213.873657
107.458603	42.342331
114.969467	30.846212
115.053703	10151.025391
115.067741	115.580841
116.047142	12.003789
116.065376	58.098804
116.394371	17.962854
116.5755	24.583061
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117.076469	56.55262
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118.077065	118.557083
119.06163	38.057812
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119.093369	50.892212
120.080795	56.818687
131.084656	331.570435
131.090103	90.695061
132.093048	9756.835938
132.103683	126.892876
132.956985	13.68641
139.053696	36.309887
141.010071	23.181009
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141.058105	85.041595
141.069717	93775.53125
141.083923	1208.721924
141.195953	20.679594
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141.420929	70.317375
141.665756	10.300602
141.687149	13.063716
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141.793182	10.421792
141.811493	35.28075
141.831665	10.319684
141.915314	15.523583
141.926086	25.819859
141.947113	50.427982
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142.008484	17.942047
142.035645	22.523037
142.0439	14.195208
142.167496	10.325093
142.176132	13.96861
142.186996	23.725395
142.304535	17.29957
142.374847	10.240468
142.443008	13.421739
143.083115	12.022764
143.109604	10.304833
143.179733	12.958142
145.101883	158.556122
146.095215	234.012909
147.116791	13099.303711
147.125458	50.07695
147.132812	33.299561
147.726456	35.166958
160.111618	27.747192
161.119858	146.785233
170.09668	174.315765
176.143646	847.943237
287.180054	285.146545
318.227234	68.584961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224509
PEPMASS=292.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DANEGAPTIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O
INCHI=InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)
INCHIAUX=BIZKIHUJGMSVFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224509
SCANS=13026
29.780695	100.369217
41.037647	301.436768
44.012543	117.080376
51.021908	690.260193
68.048836	5764.686523
70.064743	107.662766
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77.045151	101.663216
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86.058861	240.369781
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104.048668	94.059479
105.033066	31571.480469
105.04464	808.212463
105.677277	16.01597
105.923347	11.087592
106.297211	19.73192
114.054832	981.574585
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122.059494	1342.691772
125.071037	170.286591
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131.079849	77.626114
132.064285	76.748901
136.03978	72.212936
189.102463	562.337463
189.109482	15.926619
235.107544	5239.555176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224511
PEPMASS=264.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desvenlafaxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224511
SCANS=13028
39.021156	130.347992
41.037476	691.383118
42.033043	2735.587646
43.017178	72.349495
43.040848	1251.303589
46.064346	1634.286377
51.022274	475.353546
53.037609	841.598145
55.016479	498.0448
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56.0485	1627.801758
57.032448	139.874573
58.022675	50.301414
58.036148	50.228107
58.044575	106.138298
58.052372	151.858597
58.058094	216.088852
58.064575	154160.03125
58.073517	7120.807129
58.126839	82.632683
58.279739	108.361954
58.285172	628.811462
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58.400513	10.914729
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58.528698	26.552546
58.597355	47.827148
58.601498	27.184162
58.612686	50.014248
58.659958	19.363121
58.679207	10.287381
58.788479	22.165373
58.802044	24.172319
58.869457	10.580238
58.888844	29.980724
58.917774	12.169427
59.032257	44.037888
59.061302	590.581787
65.037086	282.698364
67.053246	920.194397
69.069595	1115.070312
72.079689	76.400261
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103.053337	1129.761108
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120.05835	327.110229
121.064301	1469.873047
127.054619	748.359009
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131.08461	631.059509
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141.069214	781.029602
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159.079742	4461.302246
163.099991	536.947205
164.106567	668.136719
165.109589	198.30632
172.089462	89.241516
173.096954	441.92218
183.117233	303.460297
186.104233	43.840469
201.127075	2063.491943
246.186432	706.547119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224512
PEPMASS=246.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desvenlafaxine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224512
SCANS=13029
58.064415	4415.196777
77.038063	1987.563599
79.053894	897.69342
81.069405	349.477386
105.069534	823.755737
107.048759	3901.486572
115.051674	221.736252
115.059158	94.382591
159.079819	256.31192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224513
PEPMASS=414.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL125833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C21H24FN5O3/c1-15(28)24-13-17-14-27(21(29)30-17)16-5-6-19(18(22)12-16)25-8-10-26(11-9-25)20-4-2-3-7-23-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28)
INCHIAUX=BXUCYYQHKCMHKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224513
SCANS=13030
43.017715	270.628235
51.022163	1063.328125
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56.048645	5241.82666
60.043922	285.588684
67.041595	129.848236
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78.033478	39032.703125
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104.049034	3663.049072
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120.997139	157.476212
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250.101227	468.741211
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311.163574	675.139099
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317.141449	203.168518
320.141907	1135.851929
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370.206055	471.464417
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372.208862	79.051247
412.177795	594.727051
413.17099	132.672485
414.193359	16185.436523
414.215027	100.547806
414.273071	78.172523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224514
PEPMASS=360.009
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tenoxicam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O
INCHI=InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224514
SCANS=13031
93.069557	107.0
204.375549	12.0
373.432465	11.0
612.772522	11.0
920.566956	11.0
1049.041382	11.0
1053.624634	11.0
1157.433716	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224515
PEPMASS=338.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tenoxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O
INCHI=InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224515
SCANS=13032
40.393826	23.227211
42.032772	826.479431
44.04903	186.754013
44.979809	150.387146
51.022388	398.518188
58.027893	706.141357
58.994965	95.847664
63.997372	18.751392
67.040718	77.544266
70.994362	947.414062
78.011421	36.096943
78.032951	20844.048828
78.043022	83.808624
78.648582	29.17911
79.030441	70.501045
81.987083	97.880013
84.002892	95.642242
86.989731	237.106064
94.051323	145.779221
94.981537	58.875401
95.004623	29.030579
95.039505	22.736019
95.046364	27.541323
95.059853	48253.378906
95.072502	473.265381
95.448883	22.595661
95.672264	50.54771
95.797249	24.144505
95.918083	16.80497
96.043739	1651.845337
96.056808	523.135986
96.334579	15.084466
97.011063	224.757004
102.967537	588.713684
105.044655	629.001953
107.059181	123.390816
110.989319	698.09198
114.966682	932.59906
116.982719	480.126495
121.039108	38160.953125
121.051147	245.18367
121.743523	34.555996
121.772842	30.662134
121.896111	38.126987
121.970688	30.163719
122.036133	114.448952
122.097939	21.339783
123.019447	87.497528
123.053741	343.038513
129.955826	47.561096
130.960938	721.176697
135.054916	87.541321
136.021225	76.046059
136.087585	33.593086
142.961731	1767.290405
143.993347	682.017273
144.97847	101.948189
148.050888	211.930878
149.034317	75.416855
149.058731	113.019119
152.010162	68.126984
152.017044	251.762558
154.031906	218.546188
155.036453	28.232006
157.949417	69.135376
158.956802	2354.463135
162.066025	1195.90625
164.081924	1853.33313
167.95549	146.477554
169.972488	1255.988647
170.955704	54.341602
171.989746	126.473999
174.950821	361.679779
179.003311	297.348969
180.076843	77.355957
188.037674	107.547623
188.046188	37.965744
189.047363	26.134817
199.983459	1057.690552
215.027924	31.354572
215.978653	355.042114
243.972656	218.280273
338.026001	149.368973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224516
PEPMASS=310.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYMIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
INCHI=InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
INCHIAUX=QFWPJPIVLCBXFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224516
SCANS=13033
41.037243	71.542473
50.014164	236.44931
51.022629	1024.525269
55.028355	219.911621
56.035957	3100.468506
56.046993	59.272701
57.019958	130.588364
59.048367	8222.295898
59.060616	71.707008
59.929104	18.157684
59.989296	577.524231
65.037422	71.670128
68.013161	215.807953
77.037987	22375.949219
77.04863	285.896149
77.541237	29.481462
77.560066	15.897951
78.630981	12.772946
82.039261	1442.325073
83.023125	200.631653
83.04705	5788.171387
83.053909	64.865616
84.045425	35.451202
87.985741	94.0961
92.04924	267.89328
95.02282	64.457573
95.048347	1104.883301
97.009895	61.663433
104.049324	165.249573
105.043968	511.180603
108.055321	73.288643
109.061554	68.213051
110.034874	1014.363159
111.042374	9828.222656
111.0578	41.218529
111.696922	28.814728
114.995461	61.191235
115.979324	193.744019
116.048958	40.150707
117.044518	36.180775
118.050385	104.244011
119.059479	437.286743
120.043839	513.817871
125.004936	113.217293
125.057938	431.307404
128.050125	95.006126
131.059845	688.455627
131.066483	64.131851
138.065781	53.57806
141.000351	2968.87085
147.056061	147.094391
153.065887	73.930511
157.062225	208.368881
158.070999	822.041626
168.055237	140.643692
169.084991	1703.208374
170.077438	56.651653
173.997055	280.183563
177.010406	47.939171
185.05838	203.023926
186.066071	7151.452148
186.076828	105.722038
186.145828	11.570245
187.064499	320.576233
188.08287	314.306
200.07959	199.858368
232.037521	58.38805
234.0327	1627.507568
235.039886	177.195404
235.519455	10.946956
244.108948	563.336548
252.043991	7054.34375
266.060089	134.460632
292.077881	259.63089
310.07782	144.359222
310.086182	1918.821289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224517
PEPMASS=415.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eplerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13
INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3
INCHIAUX=JUKPWJGBANNWMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224517
SCANS=13034
55.053776	124.472618
105.069611	127.150314
121.064758	205.47142
131.083694	74.112099
163.078094	189.369736
190.096725	60.872036
295.169586	69.625999
382.200745	130.307449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224518
PEPMASS=499.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO
INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)
INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224518
SCANS=13035
353.975128	37.191181
411.031738	31.828491
442.030304	507.754944
442.038025	73.073448
442.044098	33.985554
443.028564	30.143066
460.041992	65.40892
499.090942	90.46209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224519
PEPMASS=477.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO
INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)
INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224519
SCANS=13036
43.017632	76.844833
43.052841	179.007736
56.048084	217.694931
58.064201	15041.881836
58.073658	84.783768
101.020531	53.739288
127.034866	28128.382812
127.049355	168.642883
127.759338	16.244463
142.045105	141.85318
166.047363	56.931519
180.026718	181.102097
184.094604	99.313995
268.036133	56.02095
293.121857	112.952599
310.080566	100.387527
331.99762	7553.130371
332.017944	153.341385
332.895508	13.990738
332.989899	46.222832
350.006531	711.239319
389.05481	3908.193359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224520
PEPMASS=559.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL904380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41)
INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224520
SCANS=13037
39.022778	57.316132
42.033028	637.413574
44.048538	240.83522
51.021786	113.701363
53.037582	46.444542
54.045631	100.099403
55.053349	1813.743164
55.059975	148.60556
56.048607	6385.688477
57.046043	48.317989
57.056313	1031.242432
57.070404	53.771255
65.038033	93.455414
65.055466	48.086784
67.041145	56.24268
67.05336	389.752228
68.048775	4602.90332
68.058617	108.718704
69.057327	177.363297
77.037682	2445.245117
79.039902	43.346107
79.053719	38459.882812
79.064369	781.898315
79.311333	83.344719
79.316872	66.552147
82.064346	4810.08252
82.073418	113.562988
83.08046	78.778824
84.007278	69.875122
84.066948	64.637184
84.080093	20742.525391
84.088982	290.251801
85.078087	95.475746
85.087158	42.818699
91.053543	14844.135742
91.065422	136.949097
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92.047775	57.116722
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105.044327	197.770325
105.069733	59.454494
106.063477	70.986252
106.947899	46.538445
106.993553	48.418747
107.038452	54.337257
107.048599	49354.53125
107.061005	1206.018066
107.349144	70.87265
107.355789	58.125183
117.069206	157.830292
118.064522	840.470215
119.048721	110.43145
120.043327	56.074718
120.080734	499.770355
125.058342	68.306946
128.060898	76.762161
130.062744	70.872246
130.069092	45.885468
130.076965	85.972206
131.074402	82.308014
131.08551	49.391174
133.084229	88.364922
135.028122	54.113235
135.043655	37357.757812
135.057434	520.036072
135.066925	44.055946
136.075043	84.069107
143.085022	72.945274
146.059357	310.755768
146.096115	909.988403
152.061951	130.250229
153.054596	53.339184
160.113037	61.890858
164.070801	371.275482
172.1129	76.873077
175.12204	134.803635
190.088669	56.809296
190.123779	79.000549
201.050842	896.954468
216.102921	253.551468
218.117996	2189.875977
221.057602	118.277298
229.046448	85.43364
231.062683	93.903572
249.052277	8037.896973
249.067398	213.446899
265.169037	79.097664
322.104401	368.338501
330.126343	72.776543
342.101654	253.62294
342.111084	1351.398071
342.122101	66.573257
348.121155	111.516472
350.135223	760.684631
350.141937	117.202271
355.116364	86.53643
366.11441	68.907433
368.12558	12482.741211
368.145721	139.420761
369.145477	60.754337
370.137421	90.482178
380.125946	118.783279
381.13205	385.535858
382.139435	642.72406
382.146851	42.138737
383.147064	61.950542
385.169525	390.764313
394.141663	336.742981
395.148041	897.513916
405.176422	796.679871
407.147369	59.267136
409.150513	82.965233
423.167938	1530.747437
425.090729	51.945908
425.163116	50.717186
425.183472	25359.212891
425.208038	252.660919
437.186676	44.26804
458.1716	151.63002
484.18866	70.673279
491.213684	418.334534
513.197815	52.646759
513.214417	20936.521484
513.242798	258.598206
541.203674	44.120579
541.213562	47.669003
559.170898	73.416435
559.192139	62.374249
559.219971	17915.480469
559.238586	91.453163
559.248596	111.425896
560.187744	63.49437
560.202393	134.036514
560.246582	67.336487
560.254822	82.59359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224521
PEPMASS=439.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-219994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
INCHI=InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)
INCHIAUX=IRAAJHYKQDFNFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224521
SCANS=13038
42.032867	1872.28833
44.048737	275.995087
56.048599	1626.051636
58.064903	207.026718
61.006969	68.979256
65.037903	2414.049805
68.049789	190.2146
68.053673	87.021118
68.996284	80.113457
77.037971	1449.862427
79.042511	85.99881
79.053314	412.214294
90.048096	92.67926
91.040375	138.504044
91.053314	5253.586426
92.025536	149.826035
92.048988	259.822144
93.033066	5774.697266
93.069237	486.862396
103.053192	574.399719
105.046097	161.21106
105.057838	187.046188
105.069534	489.73114
106.056618	16.590458
106.065132	1509.12439
107.048859	522.973633
107.083832	246.953064
111.046318	190.741043
115.054924	254.483231
117.057144	1973.463013
117.069603	1548.668091
118.040497	109.528648
119.036438	5908.248535
119.049179	547.206299
119.084007	84.787453
120.002052	88.590881
120.04393	11578.09082
121.063995	1069.099976
121.071953	51.718628
128.061783	90.799744
131.048492	85.943665
131.057968	22.922527
132.044876	435.987091
132.059296	140.876343
133.038254	373.007416
133.051651	5490.763672
133.065231	635.647339
134.047104	1253.571777
134.059418	37933.792969
134.073593	581.417297
145.064224	1286.347778
146.059113	544.090149
147.047379	111.295113
147.054977	9839.226562
147.06839	2229.663086
147.082291	157.484711
148.026276	12.875799
148.063156	57265.574219
148.076859	1096.46814
148.085953	67.243103
148.099075	21.555292
148.423492	57.10239
148.868988	23.648804
148.971909	32.293316
149.059357	1241.682251
149.088531	51.355881
159.055771	399.657043
160.062927	2282.025391
161.070694	5443.879883
161.079376	218.514374
173.05899	144.407379
174.902954	15.167637
175.054596	60.881008
175.068207	114.661247
175.086456	61340.730469
175.102798	655.19281
175.211563	12.541227
175.885269	15.377118
176.62883	13.841231
176.725113	18.316486
176.832611	42.834133
177.048553	58.018799
177.090912	173.399536
192.074875	31.242085
245.078781	230.37262
291.084412	772.572998
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296.148773	74.509483
311.12326	61.530354
311.13913	16391.326172
311.158234	56.462605
312.158234	111.375
312.54126	25.599106
393.139557	256.523224
439.025848	18.45158
439.14801	80204.875
439.173309	1930.374878
439.295746	13.80124
439.324493	48.580811
439.769836	114.833542
439.872589	24.014025
439.951111	13.908097
440.116699	72.206848
440.342621	35.921459
440.399078	29.88937
440.413269	21.205511
440.573029	12.24603
440.700073	10.100898
440.837677	24.412247
441.085114	43.862431
441.349854	25.215372
441.431732	44.015598
441.444458	23.583422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224522
PEPMASS=305.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesterolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C
INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3
INCHIAUX=UXYRZJKIQKRJCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224522
SCANS=13039
39.022102	141.320755
41.037502	203.382614
43.016975	415.490845
43.053623	144.027313
55.053425	978.464111
65.037506	79.225204
67.053436	1769.78894
67.062531	61.492393
69.068939	308.168427
71.048584	152.613693
77.037811	1047.984497
79.053062	1668.893311
81.069283	2130.486572
83.049568	53.496265
83.084633	646.679688
85.06398	718.554443
91.053429	1991.208374
93.069405	2433.010254
95.08477	3212.345459
97.062798	222.95517
97.101532	56.594563
103.053741	153.267776
105.069824	2511.62207
107.085228	1702.213989
109.066246	84.800392
109.100731	384.353607
111.079262	222.077881
115.052963	117.704895
117.069016	654.587769
119.08503	1554.277466
119.09552	101.237457
121.100967	1043.940308
123.080269	120.535706
123.115097	171.273773
129.068863	260.036285
131.0858	688.091125
133.100754	1709.28125
135.11644	510.273041
137.094025	143.045013
142.078369	132.270035
143.085876	357.890869
145.100754	930.482483
147.116745	814.572998
157.101273	185.81517
159.114792	531.205566
160.124191	59.847588
161.097519	73.533592
161.132126	295.978485
163.147736	154.083221
165.131256	82.467873
171.116287	75.490707
173.131485	1148.43103
175.148148	481.561646
185.130981	198.909103
187.147461	444.741943
189.163132	148.102127
199.14856	258.704651
203.180405	264.535431
213.162979	201.204453
215.178375	207.805771
217.15773	132.934799
227.177841	35.546005
229.193954	798.073303
255.206375	36.53009
269.226807	720.846497
287.232544	184.426605
287.240692	47.007572
305.246796	207.862228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224523
PEPMASS=494.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC366 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H22Cl2FN3O4/c24-16-3-1-15(19(25)11-16)2-6-22(30)27-13-18-14-29(23(31)33-18)17-4-5-21(20(26)12-17)28-7-9-32-10-8-28/h1-6,11-12,18H,7-10,13-14H2,(H,27,30)
INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224523
SCANS=13040
45.032547	957.918152
56.049034	759.953369
86.059624	291.674225
97.043495	127.637787
99.022324	226.545395
109.043404	274.484985
110.038269	155.780685
111.047363	749.587891
116.048904	1020.226013
122.036491	260.505127
122.050285	174.553391
123.047531	683.270752
124.054771	1665.485229
130.06456	615.70874
131.060715	781.505188
134.040359	352.367798
135.000595	321.153137
135.047989	2888.01416
136.007355	4303.109375
136.99646	132.382355
137.063278	1997.984497
138.004257	356.984009
139.066193	1042.616333
142.066147	634.621948
143.059311	494.468597
143.072449	278.581512
144.068985	214.915604
144.080521	905.354553
146.040726	350.414642
147.039444	138.273651
148.055237	16859.195312
149.050262	823.37207
150.07135	1728.004639
151.066406	6661.642578
152.087112	144.835037
154.065018	262.223267
154.088165	215.961334
155.073608	210.223465
156.068787	486.89328
157.076248	492.966034
158.08342	337.444702
159.091049	177.368286
161.05127	729.270142
162.071564	3918.637451
162.083145	172.328003
163.00676	391.336304
163.066116	6804.871094
163.077377	475.573242
164.087143	355.161133
165.082733	5479.141602
166.091827	350.563599
167.098511	528.710693
169.076035	3442.331787
170.976044	28037.146484
171.092255	961.870361
172.05423	543.483032
172.972961	7532.318848
174.058945	3000.196777
175.090317	137.923599
176.075119	886.093018
177.033005	442.920166
177.045334	172.957794
177.082153	2483.359619
179.09816	1344.129395
180.082153	651.706543
181.077499	1200.910156
181.090363	1132.626099
182.977875	139.235291
185.106827	1107.439453
187.067032	694.027893
188.07312	349.704742
189.081787	5098.975098
191.098053	4847.444336
192.081497	246.147293
194.036362	142.93158
194.099655	269.399689
195.092941	13172.765625
197.073318	343.670074
197.985977	440.045624
198.97139	149131.0
198.988785	3380.883545
199.381241	187.189255
199.390076	205.935745
200.968079	38890.265625
200.984924	248.179031
201.082474	130.664001
201.97229	226.030365
202.089493	168.607727
205.074799	285.873383
206.084778	154.35614
208.111176	129.907288
209.108566	2926.550049
212.003769	700.243896
215.117615	3169.076904
215.998352	1505.524292
217.114014	919.050903
217.995056	431.428711
221.109573	1924.974976
223.087967	235.346222
223.125168	775.116333
233.104904	141.054352
235.124191	17081.828125
239.085205	144.418472
239.996811	886.950378
241.097519	1220.687256
241.996399	245.136826
242.012634	146.992004
243.003769	128.410492
251.085434	153.237534
251.143036	1358.490479
252.113998	344.782562
253.097595	250.601654
254.012924	489.006073
272.024658	390.809143
278.129669	243.071701
279.113983	545.17157
294.123413	1188.540039
296.140839	4088.128174
297.125977	1218.182007
322.120422	177.134903
377.061676	564.263733
378.056763	1512.047119
380.053741	721.334473
400.098389	266.084595
404.073059	213.898621
405.083374	482.501312
436.060425	139.889389
450.115173	4190.332031
452.111938	1588.567871
494.104736	20327.460938
494.129944	244.814682
496.101257	9009.399414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224524
PEPMASS=517.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6815011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1
INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)
INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224524
SCANS=13041
44.048374	1479.810913
65.037682	405.836639
91.019371	52.877804
91.054153	118428.546875
91.064911	3499.098389
91.156685	25.481062
91.330528	303.396332
91.62455	19.619551
91.646194	23.826069
91.74334	32.578819
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115.037231	89.296127
115.053383	2218.486572
117.056198	113.342575
117.069603	1510.848633
121.064552	3651.909424
123.080605	331.888397
128.062637	208.450912
129.069199	1494.981201
132.081512	1233.398315
135.079208	1098.773438
145.047684	82.948265
147.068359	148.923828
148.074463	615.330139
149.083496	2026.086792
152.061798	202.83136
153.069748	10429.462891
153.080811	88.983704
154.406235	14.785336
155.056503	132.361298
155.072891	164.089615
155.085892	147371.203125
155.100784	2389.05127
155.305679	33.437473
155.779709	72.883095
155.831467	68.486351
155.947571	15.380448
156.173584	46.182079
156.387222	25.991854
156.880188	12.404888
161.060669	223.61113
162.090576	1433.716797
163.099396	3525.170654
164.107178	21123.109375
167.085205	1807.439697
168.109467	91.749893
176.107635	709.763306
178.085922	602.216675
197.095459	341.521362
203.080246	101.809776
211.11174	696.156067
223.111755	468.915253
224.116943	78.752754
243.117416	96.975563
245.132645	12607.230469
254.154068	48591.097656
254.174713	448.676147
255.701401	13.206517
256.681824	50.279835
261.127075	849.04071
299.175598	547.801208
453.243835	120.727867
517.352966	60.926682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224525
PEPMASS=503.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BECLOMETHASONE DIPROPIONATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224525
SCANS=13042
35.392117	11.0
141.824402	11.0
166.111633	20.0
184.121185	11.0
409.36734	11.0
602.243103	11.0
652.701294	11.0
1034.987549	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224526
PEPMASS=521.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BECLOMETHASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224526
SCANS=13043
43.017544	876.916992
55.053543	318.733521
57.032482	32336.476562
67.053459	319.184875
69.068802	855.066956
77.037979	538.220215
79.053604	770.694946
81.068474	241.417679
83.048515	199.7957
91.05352	1343.092163
93.069489	983.835571
95.048416	345.670685
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103.052956	101.752472
105.068848	1669.122681
107.084618	2802.950928
109.0653	441.134979
109.100662	662.313416
111.079437	212.864136
115.038673	1207.598755
115.052376	165.869522
117.069664	896.368652
119.085373	1951.522217
121.064331	6599.02002
121.101334	505.929535
123.0812	346.772614
125.058525	174.083542
131.085251	781.270325
133.065811	672.712158
133.100204	717.771729
135.079849	5075.018066
137.098129	157.711441
139.075241	151.320984
142.076965	321.279297
143.085846	1296.897583
145.065155	1110.429443
145.101318	239.915405
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147.115662	142.115189
149.095963	682.68811
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153.069534	115.91597
153.091019	1136.560547
156.095016	303.719879
157.102692	693.704346
158.07254	531.490051
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187.07515	285.191589
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196.094116	97.939865
197.096695	798.446228
199.078156	119.468216
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207.057892	140.711182
207.0793	87.321762
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209.096741	351.146454
211.07724	140.253082
211.111725	746.461975
212.118393	98.136589
221.09787	931.781677
221.130203	102.251396
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230.109207	147.886826
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234.102005	147.122482
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239.144318	261.461487
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245.077591	161.134308
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249.091064	123.089211
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257.073669	308.009491
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261.128998	616.107605
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263.105347	123.262367
263.143311	1645.231812
271.092133	155.649429
272.11911	336.513397
273.128052	358.899078
273.167297	104.258896
275.14447	769.781128
276.154236	215.384445
277.159027	2400.950439
279.174194	4412.78125
281.157257	157.903412
286.136597	623.059387
289.157562	710.27417
290.128571	107.121468
291.137695	240.516907
291.175232	2545.949463
292.166534	108.612007
293.155609	90.949509
295.122589	83.771774
295.169037	470.255066
297.188171	461.865479
300.120575	106.051544
301.159088	3157.823486
305.152252	95.873688
307.163818	124.076218
308.172668	231.18605
309.104065	156.284821
313.135529	172.631775
314.142578	369.988708
319.169861	2840.517822
325.181091	169.705551
337.137146	749.302979
337.17868	2545.90625
355.193939	139.206635
373.15863	796.453674
391.168304	191.985107
393.20575	473.899689
431.177032	85.530869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224527
PEPMASS=611.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RUTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224527
SCANS=13044
57.042904	208.99704
59.058311	172.399673
71.055367	1650.614868
75.050308	93.799744
81.037384	82.563812
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111.045792	81.312241
127.040344	101.199554
129.055573	132.281815
145.049011	78.889618
147.065918	112.621635
303.050476	7437.838867
303.071808	144.232376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224528
PEPMASS=614.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNAP-7941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1
INCHI=InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)
INCHIAUX=FWMHZWMPUWAUPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224528
SCANS=13045
44.063568	322.011658
69.999161	262.126495
70.071594	763.184814
84.049171	178.960861
84.084663	126.239952
86.063202	205.771774
96.084023	415.349487
98.099014	1303.075928
99.021629	416.780457
101.073143	136.383789
111.107216	72.12233
113.072693	2078.126953
124.115219	159.019058
127.050339	1495.704468
127.057526	175.027466
127.087997	73.303795
132.0793	54.296078
134.09906	86.631516
139.087799	350.188965
148.10849	74.28286
160.111755	242.34375
161.097198	72.464935
161.116013	28.920465
163.087051	83.048668
167.1185	1227.494629
167.123917	28.246477
174.087036	81.663757
190.122284	77.310898
210.072205	365.357727
219.147888	323.475952
231.148987	442.778198
243.145889	25.350374
258.170441	23.097672
259.178955	292.191223
270.093231	992.463013
281.071167	72.394699
301.969788	27.094339
302.0849	54.902069
302.118713	134.183197
302.163849	173.071106
302.18634	51994.457031
302.200043	33.929138
302.207031	1497.25769
302.216064	14.710232
302.909943	47.064453
303.520416	18.262241
303.544952	30.530441
303.645721	30.268475
304.00708	20.967506
313.098724	270.933472
345.192352	4571.233887
345.209473	44.373726
346.184723	32.412613
346.532257	34.29871
614.280762	1080.912964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224529
PEPMASS=356.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11918299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC
INCHI=InChI=1S/C22H29NO3/c1-3-15-23-16-19(25-2)17-26-22-12-8-7-11-20(22)21(24)14-13-18-9-5-4-6-10-18/h4-12,19,23H,3,13-17H2,1-2H3
INCHIAUX=RVQWLGYJMUKJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224529
SCANS=13046
20.923594	33.324314
39.038616	290.965057
39.041851	50.739372
41.0536	665.195862
41.05851	68.548981
42.048347	470.612274
42.443062	29.258358
43.068306	2322.26123
44.062939	1418.307007
44.068569	62.430801
45.046803	363.373779
56.033913	31.136856
56.058826	8246.853516
56.065956	109.397614
56.548031	22.98233
56.676376	14.001028
58.074162	110.747101
59.057774	26.818363
65.045929	251.466629
70.071243	3227.123291
71.094566	73.320335
72.086678	14625.81543
73.083496	24.447355
75.049919	96.216225
77.042839	70.010422
79.058731	165.038895
81.074478	419.025787
83.077103	78.088997
86.063553	84.929596
88.080154	71.6166
91.057449	6801.329102
91.067642	61.299625
96.084122	88.572899
98.098999	11441.987305
98.111626	101.313751
100.113434	184.492737
103.055847	36.157352
105.072006	1065.932495
107.014008	23.342587
107.050438	188.284424
114.092628	81.249199
115.056328	239.48645
117.070778	163.315002
121.03022	36.980419
128.107681	106.952377
129.070999	138.821976
130.123489	11146.333984
130.134338	31.073763
131.05011	178.48912
131.238693	10.860907
131.800385	10.235988
133.029572	47.67046
133.064743	220.60965
135.042526	33.251057
145.065125	25.562706
159.079956	35.338326
161.059464	270.787323
173.058365	58.074913
176.142365	73.855103
190.122177	39.913895
209.09729	331.752258
220.136093	46.787292
221.096069	47.863106
224.162796	99.486855
247.110596	116.494041
253.132919	35.101231
265.121948	1058.349243
324.196045	818.388428
324.216064	10.114789
338.212646	42.54105
356.221832	3380.863281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224530
PEPMASS=305.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tracazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC
INCHI=InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
INCHIAUX=PCTRYMLLRKWXGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224530
SCANS=13047
41.052937	45.762722
53.049404	80.088898
55.063812	129.378326
58.08115	89.461403
67.035164	37.360542
70.071198	174.507935
77.043579	324.45816
78.039093	68.776215
79.05983	142.598785
94.042282	34.439651
94.067726	607.882935
105.045937	258.006561
105.0588	102.000336
106.066933	216.126373
107.087463	56.609314
110.037201	101.867714
112.08831	44.827187
117.04644	85.527565
118.066177	39.52438
120.059044	125.836159
120.070747	59.387192
120.081856	130.01268
121.076454	965.986633
122.061592	79.919579
130.066666	90.416229
131.062622	104.979134
132.056335	521.876587
132.071335	99.402992
133.052658	580.38739
133.089081	101.02491
134.072311	646.360046
134.09552	98.847916
135.092484	68.333168
144.081772	108.639214
145.076019	250.753189
147.058014	91.474136
147.065918	547.221008
147.092804	102.623917
148.075363	955.746765
148.085388	392.205597
148.095291	207.049469
157.089478	48.858566
158.084534	61.500492
158.094482	168.693497
159.067474	203.059387
160.087112	708.362
160.098389	90.381874
161.082687	965.791809
161.094574	676.341736
162.066544	965.134094
169.07402	143.025497
171.076477	57.612469
173.068695	45.341759
173.082932	1210.807861
173.107956	67.057007
174.077408	183.582397
175.061142	716.362244
175.107788	83.327667
176.106766	394.110901
177.079178	565.327637
184.087097	158.273666
185.106689	201.553406
187.061554	77.463791
187.096268	578.227356
188.069382	81.42688
188.115158	84.438026
189.07634	557.398438
190.097244	300.897522
199.099396	67.864693
201.078415	236.544495
201.113861	569.714294
202.089462	109.168976
202.123398	117.237671
203.092056	749.346008
203.129089	587.278137
204.113052	126.504616
205.144943	1502.170166
213.112335	1167.104492
215.130905	275.072357
217.108109	314.180084
221.103073	35.218636
229.144775	153.303146
231.123901	5170.595215
231.135468	188.699081
231.160065	346.311096
233.176453	1571.601929
241.136002	87.483032
241.145248	933.818726
249.134415	1461.82019
259.143585	42.467243
259.155273	25120.189453
259.173279	130.562683
260.717163	22.482138
277.16629	16529.052734
277.18277	79.127167
305.197327	5882.491211
305.21109	130.509125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224531
PEPMASS=347.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorproethazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3
INCHIAUX=DBOUGBAQLIXZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224531
SCANS=13048
44.063278	181.329697
56.058598	59.149307
58.073837	4011.433105
58.08305	48.144737
72.086533	754.735962
79.057831	60.162235
86.06282	38.689579
86.07309	83.123398
86.100113	41628.941406
86.110825	372.713776
86.5662	21.605356
86.645813	13.14897
86.66124	11.715909
86.808525	13.711413
86.826645	15.567286
86.96386	12.802704
87.004303	10.306675
87.082306	21.591497
87.097633	176.112564
87.151787	10.893305
87.32634	13.975819
100.114929	115.827011
105.073524	42.533768
106.066521	99.744408
114.113937	58.186657
114.129189	8971.558594
114.147743	77.364189
115.010185	27.893038
115.056206	22.507847
117.07048	168.618774
140.060059	24.25668
142.971848	44.761284
166.066422	76.63623
167.072113	31.054493
177.058502	45.12888
198.034775	20.050795
206.096863	123.707672
211.041382	33.174347
211.046951	81.821648
211.060089	29.060408
212.051132	62.302338
213.037704	23.20285
214.041718	1088.947632
214.060471	26.425186
224.051956	63.703995
233.004547	190.685654
238.067703	131.011612
239.075729	1427.623535
241.064484	341.32196
246.013474	3663.88208
246.027939	59.056911
246.040054	41.280739
246.048584	31.670113
248.010071	126.250679
248.029572	53.387505
274.04422	797.181091
347.123413	24.42601
347.134766	990.634827
347.16275	17.455074
347.187683	11.334277
348.142487	105.139381
349.131012	151.147614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224532
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FG-5893 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
INCHI=InChI=1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3
INCHIAUX=NDCPNKXUTJGQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224532
SCANS=13049
42.048752	78.444664
44.063347	173.401886
51.033833	69.549141
56.059723	115.414787
57.066769	95.901154
58.07333	206.12616
65.046165	107.181412
67.048462	34.952698
68.056519	86.296799
69.064651	36.453594
70.07122	485.559784
72.087296	39.503307
78.038612	725.011414
78.046028	50.57814
82.068909	126.210159
83.03286	87.535805
83.066078	36.345997
83.077133	38.039787
84.084633	76.812531
85.09301	44.936878
92.052574	558.782104
93.048271	45.852299
96.047424	43.552116
97.080109	117.828506
98.099762	176.26535
103.031258	83.813225
103.057129	568.356384
105.046829	310.721924
106.0308	710.77533
108.046204	40.50576
109.037659	37.96423
109.046494	13111.976562
109.057213	160.690674
109.06279	29.465775
110.099236	31.410101
118.053268	43.034809
118.061157	42.522793
119.061584	1991.609863
120.045471	153.486923
120.060425	30.562902
120.081894	78.357452
121.042946	350.343872
121.075783	51.347996
122.026802	71.674629
123.061623	1137.445923
124.041336	94.52713
127.054375	64.330093
129.071655	103.265625
131.059967	230.571075
133.04071	304.442749
133.050552	58.445889
133.077133	115.512451
134.04158	34.628536
135.060455	817.393555
135.07222	52.786346
136.040421	66.855949
145.040878	186.385284
145.075699	399.577087
147.039246	25.541464
147.055649	29293.509766
147.065567	112.55867
147.069824	89.931763
147.075363	86.191895
148.068542	104.015617
149.076172	3627.098633
151.049728	38.809589
153.066971	117.167953
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161.071136	1257.546021
163.049255	39.616898
165.054871	45.421833
165.06601	1730.981445
165.0802	28.183683
172.087296	44.9338
173.071793	156.335342
175.086227	59.166759
177.065552	329.142487
179.070663	48.026638
179.081299	21269.794922
179.090347	52.73563
179.098602	82.927887
180.100204	52.288025
181.096283	59.521595
183.060089	189.271332
188.082184	81.495613
189.066757	44.92054
189.089371	325.740356
190.097473	63.871555
192.118652	133.802612
193.095963	56.791569
202.059326	44.780518
203.066406	1329.475952
204.109512	25.262127
205.097046	1288.670288
205.108994	29.963795
206.098129	40.910587
207.112686	1325.273071
215.063522	27.078569
216.11821	39.096676
217.082306	30.902786
219.09935	197.54039
222.12149	63.404221
243.096313	83.48243
288.155548	4868.567383
288.171234	29.000254
300.155945	770.969604
314.161591	52.021999
314.172119	351.862061
315.169861	36.837067
406.205414	62.527676
406.211761	216.174545
416.197876	92.595146
423.188965	285.801636
424.179047	25.742172
432.186523	65.720711
433.189117	48.668308
434.203796	1134.996948
434.224731	25.293716
437.195374	117.703644
438.190125	61.92395
464.217346	282.892731
466.209991	63.239792
466.230286	7661.802246
466.24823	89.130486
466.261292	32.318684
466.302673	34.607697
468.224426	30.684301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224533
PEPMASS=318.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butenafine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
INCHI=InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224533
SCANS=13050
93.074234	107.0
105.070473	112.0
107.089088	92.0
115.054955	818.0
117.071297	595.0
117.077538	87.0
118.288864	116.0
119.086136	417.0
120.027214	11.0
131.090225	115.0
132.09465	533.0
141.069855	4729.419434
141.09584	67.0
142.928131	45.0
147.117355	429.0
147.639771	78.0
747.146606	12.0
1219.165527	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224534
PEPMASS=264.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desvenlafaxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1
INCHI=InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
INCHIAUX=KYYIDSXMWOZKMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224534
SCANS=13051
39.039101	95.668335
41.05307	107.921043
42.048519	1283.170898
46.077774	719.14447
46.085316	27.781992
51.034534	52.43066
53.049225	355.376831
53.522514	42.687042
55.027699	495.615967
55.064503	571.106873
56.059162	779.527039
57.966404	51.187401
57.984413	88.161812
58.057114	51.967754
58.063148	146.658951
58.074265	71412.671875
58.083248	1363.648438
58.160023	18.784513
58.17757	45.99437
58.2952	204.814987
58.300102	98.597427
58.436794	16.064152
58.526505	15.436025
58.535168	14.027256
58.669464	24.790924
58.77964	29.38702
58.804226	29.494385
58.853931	23.717035
58.981323	34.753361
59.000973	23.774149
59.071331	158.092667
65.04509	138.423157
67.06102	403.333771
69.075409	210.503815
77.043617	3762.018555
77.04982	46.064308
79.058952	4622.222168
79.067101	58.407158
81.03717	77.248856
81.074348	3856.181396
81.085449	50.059856
91.05722	1126.479858
93.073715	164.32135
94.043701	45.292999
95.050774	249.896561
95.059471	101.351479
95.089165	158.239639
99.081825	203.249954
103.056313	708.746582
105.045975	115.181221
105.071785	4000.013184
105.080383	85.480469
106.997444	27.145391
107.051086	27740.876953
107.063004	318.880798
107.08728	247.238556
107.097931	38.657158
107.144104	30.462154
107.358795	27.541258
107.439728	10.868382
107.732689	22.534065
107.956123	44.190884
110.099579	61.294342
115.056068	620.723206
117.071198	291.970825
118.041458	37.929588
119.051697	154.396133
120.059578	127.611679
121.06636	1056.443848
127.051651	34.99749
127.056526	134.668625
129.07103	127.931015
131.049347	311.600433
131.086182	259.398102
132.05864	147.871445
132.088638	25.80798
133.051849	77.807739
133.065308	7081.461914
141.070007	401.063995
143.059311	43.865055
144.057419	563.71405
145.065384	1601.961182
145.101532	63.865032
147.080841	193.61232
148.074219	74.610405
148.084747	41.646572
149.083817	437.904297
155.060974	56.62751
155.086548	20.039515
157.062698	59.78001
158.070435	99.78952
159.080856	2130.382812
162.092453	147.993591
163.09967	297.004944
164.107117	326.668091
168.088074	61.07357
173.095566	152.961258
173.103836	31.379797
199.11203	36.714924
201.127716	1272.645874
246.184067	569.414978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224535
PEPMASS=414.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL125833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(c4ccccn4)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C21H24FN5O3/c1-15(28)24-13-17-14-27(21(29)30-17)16-5-6-19(18(22)12-16)25-8-10-26(11-9-25)20-4-2-3-7-23-20/h2-7,12,17H,8-11,13-14H2,1H3,(H,24,28)
INCHIAUX=BXUCYYQHKCMHKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224535
SCANS=13052
43.031891	70.181198
51.033752	199.958206
56.059063	1206.223511
68.056282	75.750572
78.038788	5830.978027
78.045677	137.891373
80.053726	224.746048
84.048378	64.539574
92.051239	58.825687
93.062119	56.919659
94.067879	2087.525391
95.0644	348.273834
96.046417	267.063629
98.06176	34.102631
104.051964	495.163483
105.046783	499.501923
106.065727	178.489105
107.062286	215.23877
109.047218	81.91024
111.048996	49.936096
117.059189	136.267487
118.067337	286.186493
119.061325	909.381592
121.037605	13.151952
121.059517	51.1791
121.066978	46.214237
121.077225	40481.261719
121.089706	318.993408
121.099838	55.944744
121.227737	18.20892
121.854507	23.355558
121.86956	22.675268
121.894402	23.404463
121.949837	10.405252
122.038193	59.591381
122.062218	49.22533
122.071823	404.779694
122.884888	22.986473
123.094688	77.499283
124.058014	96.500114
125.051643	304.950378
130.065292	130.632065
131.060089	204.077225
132.068787	652.192993
135.049637	141.462036
136.056656	220.209259
137.051712	285.25946
143.06131	68.769371
144.081726	94.25219
145.07782	133.235641
146.040253	114.989304
147.092133	6856.369141
148.05629	1116.121094
148.086365	331.192139
149.052048	88.758934
151.065613	270.769196
151.083038	48.493423
152.052048	43.538811
152.075989	104.365738
153.08197	86.695358
154.062912	72.421333
156.068924	91.757812
162.071198	65.620773
162.104156	43.056789
163.067184	986.681824
163.694748	20.417646
165.082275	348.495178
171.087051	38.981373
171.09256	71.00087
174.058853	63.903221
175.065536	84.998848
179.099915	172.850555
189.082291	177.248596
191.098007	454.16153
197.072571	182.790833
198.07634	67.115616
222.104675	506.670746
250.098419	102.167267
250.132568	64.751373
252.112885	540.651978
271.134674	153.097092
273.152161	105.730186
276.15094	51.830433
278.091278	55.464432
294.12616	167.764923
311.172729	107.456375
370.200531	44.783535
371.203613	79.52581
372.182678	785.590637
373.194183	94.745277
412.180817	115.312798
414.194183	2824.532471
414.22879	27.116314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224536
PEPMASS=310.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYMIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
INCHI=InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
INCHIAUX=QFWPJPIVLCBXFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224536
SCANS=13053
43.03133	55.914829
51.033821	285.068634
55.038845	107.135551
56.046276	1241.577759
57.029861	274.411682
59.05793	3819.403076
59.064957	187.271393
59.999775	225.582809
77.043602	11740.65625
77.054596	168.476715
78.064827	16.379103
82.044708	291.71463
83.027115	59.554565
83.052269	2349.862549
83.078331	28.234386
84.034462	103.636086
91.058731	107.807671
95.051941	262.09668
105.046295	314.035706
105.056198	132.379776
110.036133	387.30072
110.072289	47.413029
111.044334	5379.623047
111.052544	191.058685
118.05394	110.091522
120.04525	292.236877
124.051674	60.927708
125.058083	291.082214
127.039406	24.551941
131.060577	228.228455
141.000717	2076.370605
141.01265	54.382336
158.070892	428.237732
161.01442	43.868706
168.055573	202.473587
169.084335	1135.622437
173.996658	97.484718
185.056976	76.182808
186.065994	3162.145264
188.081772	73.327049
206.038101	168.374283
234.032867	1026.897095
244.110397	91.152512
252.043747	2972.738281
292.072693	250.009644
310.085663	1181.993164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224537
PEPMASS=415.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eplerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13
INCHI=InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3
INCHIAUX=JUKPWJGBANNWMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224537
SCANS=13054
43.03133	47.172604
55.027767	596.75415
55.063915	157.537781
67.061028	92.601768
69.040054	47.286507
69.076607	181.529282
71.056549	152.857254
77.044472	201.849899
79.059395	447.266296
81.073959	151.091888
83.053207	422.893616
91.05751	660.297791
93.072464	452.784851
95.050438	93.07692
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97.067688	367.187195
103.057632	73.091278
105.071831	962.420227
107.051224	319.936157
107.087822	298.34552
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111.046127	510.954834
113.060173	57.377266
115.055168	136.737488
117.071449	675.866211
119.086685	509.17868
121.06575	3350.934814
123.081337	51.150169
128.062424	96.988564
129.071121	251.320953
131.049911	179.208984
131.087784	329.931854
133.065628	170.029587
133.103149	392.745819
135.080536	349.031464
137.096771	50.251659
142.080078	112.193825
143.085907	484.953217
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147.044662	137.183136
147.08107	601.591431
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181.100861	177.168121
183.116608	189.486618
185.095917	345.665894
187.111603	108.57148
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193.100113	95.026215
195.115875	219.612411
197.096558	209.508987
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199.073761	92.003845
201.090881	142.300491
201.130066	70.469589
203.106613	455.73465
205.10025	40.369061
207.112854	84.186272
209.099426	140.118454
209.131012	80.80658
211.110046	95.561638
211.147446	83.184601
213.126633	137.624695
215.106277	73.220085
221.113571	54.446526
221.116989	262.82724
221.134735	36.173935
223.105423	110.804886
223.114853	92.8974
231.099457	119.731071
235.111008	48.29438
236.152527	64.396156
237.126862	140.903946
239.144318	476.094727
249.126465	59.769073
251.140823	52.711258
253.12027	119.772491
257.153473	127.171585
259.131592	55.721264
259.148224	104.326767
261.129272	62.063087
263.143219	140.010529
275.142609	102.943398
277.159485	450.392639
279.139587	149.828781
281.152161	48.303951
287.143341	74.780151
291.176819	227.392731
295.171051	193.029495
297.146912	127.614502
301.15506	127.414818
301.163666	152.274857
305.154205	107.564278
309.184662	180.425842
311.164093	61.121258
313.181976	70.401558
319.168976	448.327881
321.151001	51.200489
323.170105	24.625177
327.187866	52.049694
329.153168	53.668182
337.173126	186.560699
337.180908	704.141663
339.160706	66.276405
347.165985	113.523979
355.189606	484.973969
357.169678	119.848328
365.170776	67.265572
365.179535	94.514359
380.191895	71.947701
383.177643	49.105778
383.184296	72.906281
397.200073	148.329971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224538
PEPMASS=338.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tenoxicam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(O)c2c(ccs2)S1(=O)=O
INCHI=InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224538
SCANS=13055
42.049541	142.186157
56.023026	50.884327
58.038345	98.018547
59.003586	672.068787
74.011986	531.639648
85.973251	60.115246
97.013367	59.909584
99.988159	258.85022
101.010605	49.948788
101.018982	13749.96875
101.026848	160.591446
103.01506	174.286041
105.035736	94.325882
109.012894	191.842667
117.057884	64.26416
125.005112	101.076866
126.996826	4311.919922
127.006523	67.091393
128.991623	102.885139
135.998657	65.301819
153.000427	240.745575
168.997147	150.920151
194.023315	25.802418
194.029953	87.737366
210.020187	81.670441
338.024902	59.320004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224539
PEPMASS=477.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO
INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)
INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224539
SCANS=13056
39.039383	48.466492
41.053665	128.432953
43.05743	121.588554
43.069534	109.531128
45.046494	58.330219
58.07394	12785.254883
58.082706	159.344833
120.011925	186.853378
127.036331	24551.480469
127.045799	121.71199
127.051239	68.241867
129.27858	24.827244
184.095383	74.292831
203.047318	66.026321
268.03714	169.476852
331.99707	6495.644531
332.017426	49.013268
332.99649	309.474762
333.39856	15.091103
350.002472	96.81501
350.011566	198.546326
389.053864	2852.456299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224540
PEPMASS=499.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO
INCHI=InChI=1S/C18H22F2N4O5S2/c1-11(14(26)9-25)29-16-8-15(23-31(27,28)24-6-3-7-24)21-18(22-16)30-10-12-4-2-5-13(19)17(12)20/h2,4-5,8,11,14,25-26H,3,6-7,9-10H2,1H3,(H,21,22,23)
INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224540
SCANS=13057
411.040131	51.284805
442.014984	62.87429
442.033447	331.883484
499.08902	135.741501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224541
PEPMASS=559.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL904380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
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560.270325	12.454601
560.876526	10.305708
561.20166	49.326847
561.614929	14.799425
563.106934	25.949501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224542
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IRAAJHYKQDFNFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224542
SCANS=13059
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224543
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224543
SCANS=13060
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229.19397	206.253006
243.207916	87.271675
247.205109	84.767838
269.225739	344.092682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224545
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224545
SCANS=13062
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224546
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NORGESTIMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KIQQMECNKUGGKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224546
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310.2164	7420.197266
310.238129	135.461746
328.226776	1230.706299
370.237946	29198.830078
370.25946	141.225662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224547
PEPMASS=521.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BECLOMETHASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224547
SCANS=13064
43.032063	281.376038
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237.128479	149.41658
239.103836	47.677193
242.129669	92.802002
243.053116	79.591248
245.071243	64.200836
245.098297	35.483051
247.109482	111.994942
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257.075287	99.475723
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260.12323	72.41478
261.128632	318.192932
263.14212	520.09314
273.124725	218.81543
273.166046	66.43837
275.143433	246.895798
277.158813	575.202637
279.134583	86.947723
279.1745	1071.860962
283.148712	74.030159
286.131775	218.699509
289.157928	222.758652
291.173737	883.375549
291.190857	45.456158
295.169159	139.913223
297.10379	15.252117
297.185974	91.604523
299.12326	61.653461
301.156616	897.550293
307.166565	90.340157
314.144104	91.234833
319.17215	491.214203
335.165863	80.163651
335.202454	24.776062
337.133972	154.649033
337.180603	644.423401
373.155823	219.350708
503.218872	30.817257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224548
PEPMASS=539.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6815011 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1
INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)
INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224548
SCANS=13065
83.088654	111.0
91.056267	164.0
111.044907	98.0
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123.046692	142.0
123.081535	112.0
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153.07225	91.0
248.208694	76.0
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277.171326	62.0
304.122101	113.0
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349.201263	96.0
417.299927	51.0
474.318756	56.0
537.33728	71.0
539.206604	68.0
695.554626	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224549
PEPMASS=517.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6815011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1
INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)
INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224549
SCANS=13066
44.063023	221.488037
91.010193	73.402344
91.048286	107.271423
91.057564	25423.490234
91.069206	156.420181
103.056717	105.344063
117.070587	350.298828
121.065674	677.570251
123.080719	119.525009
127.054314	120.78273
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129.070953	358.224152
132.056732	88.271423
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149.083862	221.958893
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153.069473	1981.940308
153.082596	178.112427
155.053848	27.511309
155.08577	27992.148438
155.10173	202.601776
156.963516	38.728577
162.091293	392.28186
163.099472	852.779907
164.10672	5104.737793
167.08313	251.514786
179.089355	84.533928
216.089966	151.298172
223.114029	189.995209
225.128708	76.0
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245.132858	3998.839844
254.153305	10720.451172
261.128143	61.013702
453.252991	47.488689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224550
PEPMASS=611.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RUTIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224550
SCANS=13067
41.038998	101.047913
43.018257	121.01796
57.03371	792.700134
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129.054672	641.690552
145.04863	199.934036
303.049835	11378.404297
304.331024	11.149702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224551
PEPMASS=614.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SNAP-7941 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC)C(c2cc(F)c(F)cc2)N(C(=O)NCCCN2CCC(c3cc(NC(C)=O)ccc3)CC2)C(=O)N1
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INCHIAUX=FWMHZWMPUWAUPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224551
SCANS=13068
44.049633	249.518326
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69.992256	60.200825
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101.070305	74.014694
113.070557	1561.764771
118.06472	74.367477
121.0849	64.664749
124.114357	54.411629
127.050385	1180.897705
127.064011	64.343277
134.098846	78.609329
136.074936	79.956734
139.086258	230.435913
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160.112244	354.784698
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189.110336	42.45871
206.043167	56.183807
210.072128	176.048965
219.147522	133.712631
231.150436	532.769165
238.069717	41.97818
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257.164795	114.998863
258.159393	48.871399
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260.17334	169.811142
270.093048	614.093201
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281.069305	38.962322
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302.133453	26.764254
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302.186249	35425.71875
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302.207703	355.776642
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302.702942	28.314949
303.446533	25.562279
303.574219	36.13483
303.5961	13.832814
303.931366	37.111729
304.253235	12.319546
305.189301	23.108168
313.102448	57.193546
345.192352	2816.565918
346.183624	19.483463
346.188751	59.953079
614.257629	41.554089
614.278259	537.599731
615.28772	21.817972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224552
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11918299 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)OC
INCHI=InChI=1S/C22H29NO3/c1-3-15-23-16-19(25-2)17-26-22-12-8-7-11-20(22)21(24)14-13-18-9-5-4-6-10-18/h4-12,19,23H,3,13-17H2,1-2H3
INCHIAUX=RVQWLGYJMUKJRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224552
SCANS=13069
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130.130249	62.455524
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133.028168	104.882256
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161.059128	406.787445
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176.144302	35.087875
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192.138412	45.986546
209.096588	121.581314
221.09436	71.103241
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247.11145	106.672989
265.122314	1119.351562
265.139526	57.434002
324.188782	38.287945
324.195709	564.145325
325.206329	24.912497
338.21347	25.987097
356.222443	2790.950928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224553
PEPMASS=305.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tracazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCNc1c2cnn(CC)c2nc(C)c1C(=O)OCC
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INCHIAUX=PCTRYMLLRKWXGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224553
SCANS=13070
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249.141708	48.642868
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259.138885	46.995914
259.155731	22184.417969
259.171692	48.669022
259.362762	26.469952
259.394592	12.295632
260.975433	31.802338
261.165741	37.069164
277.15274	60.443146
277.166077	15075.235352
278.859222	20.130388
305.196991	5615.918457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224554
PEPMASS=347.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chlorproethazine [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=DBOUGBAQLIXZLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224554
SCANS=13071
44.050419	128.446609
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240.072235	40.478024
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241.06395	182.199463
246.013214	3780.335205
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274.045044	718.217346
274.060211	24.776117
347.133911	1045.505127
347.15152	32.204811
349.128784	264.536255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224555
PEPMASS=318.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butenafine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
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INCHIAUX=ABJKWBDEJIDSJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224555
SCANS=13072
25.516863	141.0
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141.085266	14.0
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143.062149	54.0
147.117004	1384.0
147.902145	44.0
155.087097	126.0
170.097229	147.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224556
PEPMASS=414.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL125833 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BXUCYYQHKCMHKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224556
SCANS=13073
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285.151978	126.293915
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311.167908	147.768112
320.141022	202.857758
321.145813	60.334602
370.202515	87.005554
372.182953	467.047943
412.175171	304.918488
414.194611	3419.573486
414.221893	19.664051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224557
PEPMASS=310.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLYMIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
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INCHIAUX=QFWPJPIVLCBXFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224557
SCANS=13074
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266.0625	62.050827
310.080109	302.646118
310.086517	1042.228394
310.09787	105.894165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224558
PEPMASS=415.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eplerenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JUKPWJGBANNWMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224558
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224559
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=LZNWYQJJBLGYLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224559
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224560
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224560
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389.054413	2973.629395
475.328735	63.438137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224561
PEPMASS=499.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-5069 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1nc(SCc2c(F)c(F)ccc2)nc(NS(=O)(=O)N2CCC2)c1)C(O)CO
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INCHIAUX=QZECRCLSIGFCIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224561
SCANS=13078
186.828659	24.73468
411.023193	52.108349
411.037567	75.606071
442.030975	989.964966
443.079681	28.204041
499.078644	38.673973
499.09137	259.785034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224562
PEPMASS=466.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FG-5893 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nccc1
INCHI=InChI=1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3
INCHIAUX=NDCPNKXUTJGQQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224562
SCANS=13079
42.033611	68.858475
44.049431	421.551971
56.049618	23.802696
58.064545	133.041718
69.05632	24.145864
70.065285	282.110107
72.081108	43.272671
78.033737	651.481995
78.041588	91.422997
80.049637	28.714392
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92.049149	294.453094
94.05323	32.780693
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96.043083	94.549385
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104.04805	11.548422
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106.028519	627.977051
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120.043259	35.322609
121.037834	74.221703
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124.038605	126.252266
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133.040649	174.384598
133.074509	66.792206
134.052231	68.256706
135.059952	572.498169
145.075882	314.589539
146.045303	42.791882
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147.055283	19581.472656
147.066574	161.019638
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148.051239	62.392227
149.075897	1728.671875
153.06633	66.982071
161.070435	1031.036743
162.212845	13.25669
163.046585	47.186653
165.065536	1141.728882
173.07164	113.676689
175.084213	55.33485
177.065735	176.996475
179.08139	13783.65918
179.091232	60.583641
179.098312	35.05497
179.977936	20.36817
180.077713	33.755112
180.092316	37.590176
181.097198	78.593262
183.060577	67.151031
184.064987	60.945511
189.090469	136.742065
191.102203	34.709793
203.065994	729.748108
203.080704	61.302277
204.113388	32.451767
205.097702	946.715576
207.11348	686.088989
219.09938	125.225853
219.104889	36.956024
243.098648	90.009491
288.136505	45.04319
288.156036	3087.939941
300.154999	454.824005
314.170807	105.860947
406.211304	208.292709
416.196167	103.387489
423.187775	145.567596
432.189819	51.981689
433.190186	69.839386
434.190125	54.104736
434.203949	925.359131
435.212494	168.130859
437.194733	24.809067
464.212036	171.41597
464.220978	60.689346
466.230835	4444.677734
466.249023	37.620762
466.280518	12.839697
467.214844	36.410767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224563
PEPMASS=559.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL904380 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41)
INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224563
SCANS=13080
42.034275	233.123138
44.05022	65.77372
55.054363	591.311035
56.049461	1861.498291
57.057228	344.152893
57.070152	29.131001
65.037903	33.617485
67.054085	160.88768
68.049728	1342.666626
68.070251	19.695538
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77.038506	1019.636169
77.047241	16.436996
79.054169	9536.413086
79.062172	89.347725
79.068558	45.001484
80.808662	27.853737
82.065254	1507.182007
82.072754	90.06855
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84.076019	85.434898
84.080666	5059.358398
84.086754	141.697723
84.74823	10.671623
91.05407	4011.506104
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105.044571	44.414948
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107.061317	80.893318
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118.061554	23.120598
118.065598	143.722351
120.080994	170.015411
125.059196	15.087572
129.06987	14.493586
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135.044006	8123.760742
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154.057693	55.845615
164.070023	61.927235
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190.121384	34.507683
201.042938	28.839464
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201.050842	94.891815
216.10202	53.032047
218.110489	44.86068
218.11676	634.052368
218.124847	56.294155
221.05423	32.180428
249.052078	1750.288208
249.066879	38.648254
322.105927	133.358658
341.101196	38.013306
342.095337	40.224445
342.109741	375.621429
350.133698	284.82251
350.140289	42.5774
366.111511	29.148714
368.125122	3378.5625
369.170837	15.443066
381.13739	64.053368
382.141418	247.726105
385.159912	31.860407
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386.176636	33.4594
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394.144714	23.351379
395.151062	97.626312
396.162903	22.544621
405.177979	184.139618
409.153534	44.734795
423.156006	12.414194
423.165405	140.169479
423.169983	205.270187
425.114868	14.049503
425.182922	6369.945801
425.208038	54.56628
425.230927	29.957613
426.233856	12.387458
491.215027	55.409443
492.218384	44.014591
513.214783	5447.820312
513.238159	12.484121
513.250061	21.751877
513.262268	16.680363
514.239136	34.800125
515.223633	46.823978
515.228821	139.781677
516.218323	13.138657
541.208923	15.137047
559.20105	195.253754
559.221252	4882.151855
559.246277	56.818237
560.247009	42.068321
560.256836	28.109327
560.340271	12.304244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224564
PEPMASS=439.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-219994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC(OCC(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
INCHI=InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)
INCHIAUX=IRAAJHYKQDFNFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224564
SCANS=13081
42.034065	903.445007
44.05027	171.552551
51.022766	99.34967
55.017979	55.561535
56.049358	688.266357
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65.038689	965.327209
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103.054665	220.344833
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131.059555	78.236961
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245.079086	147.511108
291.08493	447.134613
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311.121307	84.263275
311.139099	9846.756836
311.160095	51.387333
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393.140381	99.396797
394.146576	31.650496
438.954681	17.95912
438.969788	23.869267
438.981964	30.738571
439.04483	58.004303
439.076447	55.239048
439.096863	63.330284
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439.148102	48774.15625
439.172943	417.210693
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440.590271	38.206284
440.608093	25.551214
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440.990631	19.803242
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441.313904	21.602776
441.400299	12.252321
441.445892	19.500042
441.593262	23.48547
442.099518	16.483402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224565
PEPMASS=305.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mesterolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C
INCHI=InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3
INCHIAUX=UXYRZJKIQKRJCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224565
SCANS=13082
55.053883	155.466034
67.054321	586.782349
77.039001	124.373672
79.053642	302.761139
81.06897	311.765472
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173.133224	318.366241
187.149597	93.414543
199.149063	87.030258
229.193344	167.821655
269.227356	66.282906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224566
PEPMASS=516.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC366 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
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INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224566
SCANS=13083
178.001556	11.0
361.215668	52.0
516.08667	323.0
516.098999	107.0
518.082703	126.0
613.505066	11.0
675.754211	71.0
1060.058105	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224567
PEPMASS=494.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC366 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H22Cl2FN3O4/c24-16-3-1-15(19(25)11-16)2-6-22(30)27-13-18-14-29(23(31)33-18)17-4-5-21(20(26)12-17)28-7-9-32-10-8-28/h1-6,11-12,18H,7-10,13-14H2,(H,27,30)
INCHIAUX=LPDMGLQVNLDYKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224567
SCANS=13084
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162.072067	1471.817749
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169.076096	867.626343
170.976425	5694.785156
172.974136	1443.554688
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176.075882	489.458649
179.060196	147.608841
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181.089264	613.587158
189.082077	1184.276978
191.098038	1116.088379
195.092896	3930.056885
195.110535	287.343964
197.067856	113.580223
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198.951859	49.019077
198.971115	32944.035156
200.968201	9106.990234
201.081955	143.481354
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212.001389	137.183868
215.117264	646.973938
215.99826	381.53717
217.114471	238.807449
221.108215	419.302673
235.123917	5357.459473
239.999588	483.527435
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251.142609	715.529724
294.123566	192.10408
296.139954	1265.689209
377.060669	187.523849
379.060303	107.771294
450.116241	841.031982
494.10437	5249.814941
494.144958	35.19775
496.102173	2913.890381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224568
PEPMASS=370.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NORGESTIMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC
INCHI=InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3
INCHIAUX=KIQQMECNKUGGKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224568
SCANS=13085
39.023026	201.342407
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46.027752	147.102432
51.022923	196.69725
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183.117294	787.826355
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190.124771	117.222702
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195.116211	502.366028
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199.14621	444.616821
201.165924	195.335403
204.138351	208.13591
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207.118164	277.686279
208.112869	176.247437
209.133789	450.614136
210.128036	296.895172
211.146774	255.185379
213.164978	145.299438
221.132172	468.879669
223.14888	303.71994
224.143021	178.125671
225.128021	174.466736
225.161896	564.832092
227.180817	202.77269
233.12912	153.359787
236.144974	238.438858
236.155304	287.6203
247.148621	180.669357
249.16156	204.633377
251.164093	195.492981
253.195221	151.185333
260.199646	718.075073
262.160522	145.483551
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277.190857	147.674332
278.188324	407.8172
281.177917	120.486145
282.185883	692.00824
282.219727	252.163086
292.204987	433.175903
296.197388	120.230659
310.216278	7131.60498
324.190094	142.150757
328.226501	811.600464
370.237854	24460.259766
370.261414	246.815002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224569
PEPMASS=521.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BECLOMETHASONE DIPROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
INCHI=InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3
INCHIAUX=KUVIULQEHSCUHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224569
SCANS=13086
43.017227	190.837097
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57.038582	75.459282
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115.039368	348.59726
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131.0858	121.577957
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133.100525	217.354309
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147.08017	1644.538086
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153.091614	361.478333
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171.081558	911.035522
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246.105972	76.939468
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260.120605	225.719727
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263.142578	751.14093
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301.1763	14.408263
306.163879	92.24575
309.18042	110.720345
313.135376	131.09993
319.166931	631.430603
325.178741	66.306419
335.197876	43.943027
337.134613	197.497086
337.181305	617.852112
373.15979	194.852478
391.169617	135.124496
393.207489	285.346954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224570
PEPMASS=517.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6815011 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1
INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)
INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224570
SCANS=13087
65.038422	407.382263
91.008713	79.225807
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152.06517	74.19416
153.068756	1857.070312
155.07373	152.846634
155.085403	28038.277344
155.097656	278.916626
155.108826	67.873398
162.090347	138.652466
163.098541	1157.159424
164.106659	5232.716797
167.083969	284.278168
178.086334	332.742554
211.110016	140.790024
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223.108475	132.548386
245.132568	1915.158691
254.153992	7126.285645
254.175385	66.952522
261.12915	198.3591
299.172974	86.185028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224571
PEPMASS=539.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6815011 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C(=O)NC(C)c2cccc3ccccc23)N(C)S(=O)(=O)Cc2ccccc2)cc1
INCHI=InChI=1S/C30H32N2O4S/c1-22(27-15-9-13-25-12-7-8-14-28(25)27)31-30(33)29(20-23-16-18-26(36-3)19-17-23)32(2)37(34,35)21-24-10-5-4-6-11-24/h4-19,22,29H,20-21H2,1-3H3,(H,31,33)
INCHIAUX=UIYTZKJYEDVNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224571
SCANS=13088
67.055847	113.0
71.086197	135.0
81.070244	92.0
91.054977	230.0
108.040855	47.0
121.066719	90.0
124.08709	97.0
155.087097	90.0
172.067291	21.0
254.15477	114.0
263.117035	779.847534
264.302155	70.0
383.168884	94.0
408.317322	66.0
478.267792	43.0
537.340698	622.035583
539.198792	258.0
914.331177	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224572
PEPMASS=415.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Moxipraquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NCCCCCCN2CCN(CCC(C)O)CC2)c2ncccc2c1
INCHI=InChI=1S/C24H38N4O2/c1-20(29)9-13-28-16-14-27(15-17-28)12-6-4-3-5-10-25-23-19-22(30-2)18-21-8-7-11-26-24(21)23/h7-8,11,18-20,25,29H,3-6,9-10,12-17H2,1-2H3
INCHIAUX=UDXZUNMRLVAEJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224572
SCANS=13089
55.054604	122.0
83.086479	109.0
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303.070892	74.0
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415.335663	66.0
416.649048	38.0
416.761261	40.0
416.815765	11.0
417.017792	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224573
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elarofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1
INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224573
SCANS=13090
44.049603	253.469223
55.054897	75.500969
56.049583	464.206207
57.069263	75.054482
77.038284	51.299271
80.049988	100.359642
81.069717	108.127953
84.080643	1839.664429
85.065323	87.229706
93.069916	173.298996
94.065399	101.647903
95.084961	140.949524
96.080498	248.104904
97.063782	271.149109
100.077278	194.506287
105.068771	39.740643
106.065857	82.425644
108.043877	426.896332
108.068932	213.429276
110.05986	49.09132
111.081757	61.821537
111.092064	265.317322
112.075119	951.292297
122.096016	1281.504517
122.106056	31.016138
124.110298	58.45911
129.101547	55.723141
130.086029	83.840378
140.106995	2696.486328
140.115891	50.496616
149.072357	64.396568
150.056168	162.216507
167.081558	2036.201172
179.081421	71.565483
249.121887	66.069504
250.189758	57.578262
260.138123	42.149769
278.150177	5548.294434
278.162201	56.632732
278.171539	41.084072
279.16098	38.338314
400.225891	82.044975
417.249817	1111.656494
418.254333	70.297127
418.262665	81.886993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224574
PEPMASS=346.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eptapirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O
INCHI=InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
INCHIAUX=NMYAHEULKSYAPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224574
SCANS=13091
39.024002	87.790672
41.02631	54.84156
41.038506	134.684265
42.034374	93.842072
43.029564	45.139225
43.054012	139.303879
44.048958	587.259644
48.288517	26.433563
53.038654	377.228729
54.033348	206.298981
55.029022	7051.56543
55.034546	126.506584
55.040073	35.440994
55.054325	585.44989
56.012897	68.928764
56.025829	59.511147
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58.028835	83.971741
67.041397	45.67717
68.049332	655.922058
69.008621	145.296768
69.0448	145.60762
69.069618	76.904701
70.064949	1693.446411
71.023834	1380.132202
71.061424	45.031063
72.080093	33.335094
77.038673	33.677097
78.034142	1215.185669
78.045166	37.511395
79.028786	3230.847168
79.053902	73.542137
80.049362	4217.151367
80.054634	52.374115
81.044968	1079.494751
81.056931	57.069141
82.040207	141.879852
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93.041924	29.318388
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97.039055	584.806824
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98.095863	1216.400024
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120.05587	608.032227
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122.070908	56220.40625
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123.067245	619.582275
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124.113808	22.869566
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128.045212	4216.491699
129.054474	56.618759
131.061203	224.337631
132.054428	79.076271
133.063293	907.015381
136.086426	243.705704
136.111984	30.212223
140.045395	9791.839844
140.059814	162.776779
141.023575	54.556538
146.070404	55.228882
148.086594	8386.366211
148.100357	97.267227
149.082336	59.021038
150.102432	4130.73584
150.117584	46.673702
151.099167	32.813969
152.077942	38.016689
155.984543	71.243942
158.057037	65.986534
162.088501	78.955238
164.105835	40.550873
182.092361	6460.069336
182.104263	60.913727
182.111847	28.884232
183.089355	41.381077
185.986389	34.044292
212.012222	75.33876
225.13475	6491.551758
225.143494	25.414469
225.156998	30.27693
251.150146	532.856079
252.144623	87.46096
301.14325	61.420773
303.157318	665.06012
303.166321	34.125832
317.154816	129.520828
317.162903	36.209095
344.184937	155.741455
346.198242	7281.836426
346.214783	124.360115
346.223816	29.531294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224575
PEPMASS=495.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DY-9760E free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1
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INCHIAUX=KSWPGVNFLOBEBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224575
SCANS=13092
42.034374	862.122437
54.03376	174.531464
56.050037	151.259735
70.055679	32.187927
70.064926	16576.789062
70.075371	166.725769
70.13765	21.11783
72.079842	21.953463
81.044609	2911.440674
81.054405	27.857843
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97.0756	175.446213
117.057617	628.915344
125.01461	92.519737
125.059555	187.717834
130.066269	76.116928
131.072754	79.804489
139.031677	153.20787
144.081467	571.362488
145.088089	1145.354858
146.072357	30.48933
151.017975	80.355507
152.026581	716.40741
152.070724	179.034073
153.020248	34.817566
154.022873	75.021141
160.064606	72.707672
161.071747	81.675659
162.079834	41.433002
164.023178	86.353386
168.061478	61.523209
174.080414	282.90744
180.057693	6094.745117
180.077377	146.092819
182.054321	1006.430725
188.130417	141.249573
190.07309	135.639725
193.095444	36.697685
195.068542	57.305702
205.097366	8833.757812
206.111877	13.177212
208.075546	1819.271362
210.073196	363.333435
211.097351	58.998768
217.093552	56.490044
221.083542	713.052673
223.099487	22565.066406
223.115219	51.239048
223.119537	30.059242
223.313477	20.490345
223.940811	18.700729
224.133347	46.303276
224.968781	45.407501
225.687744	28.025255
248.140121	329.871277
273.13205	113.712257
285.135284	2207.101074
328.177673	203.049683
328.182678	75.464653
414.174774	68.880959
415.189514	4659.348145
415.233459	10.175596
427.186249	61.75996
495.163513	12.037357
495.211212	345.118774
495.227325	8140.719727
495.253326	125.855835
497.248566	100.697342
497.342255	21.116558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224576
PEPMASS=433.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18106114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1
INCHI=InChI=1S/C18H13Br2NO2/c1-10-3-6-12(7-4-10)18(22)23-17-15(20)9-14(19)13-8-5-11(2)21-16(13)17/h3-9H,1-2H3
INCHIAUX=NBWCRIRCUMRRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224576
SCANS=13093
46.885525	49.0
47.77478	36.0
56.779552	11.0
61.193687	121.0
65.040474	134.0
68.485535	11.0
69.916168	100.0
78.345505	92.0
91.053726	20066.0
91.063377	378.36734
91.121109	29.0
91.136101	12.0
91.544388	17.0
91.57444	52.0
91.655624	11.0
91.750374	47.0
91.79702	15.0
91.839867	71.0
91.921959	11.0
92.042465	42.0
92.048492	27.0
92.203766	46.0
92.235435	27.0
92.289749	41.0
92.720261	44.0
93.294327	33.0
109.064537	1090.552612
118.842133	88.0
118.929466	26.0
119.016838	118.0
119.025406	43.0
119.037399	110.0
119.049126	49189.0
119.06131	1746.0
119.116234	114.0
119.133377	12.0
119.366638	20.0
119.722099	51.0
119.747879	48.0
119.80632	22.0
119.821793	31.0
119.875099	39.0
119.935287	31.0
120.122849	31.0
120.239929	11.0
120.260597	11.0
120.329498	16.0
120.681221	12.0
121.004082	29.0
121.375816	50.0
121.486588	45.0
121.597404	23.0
123.10186	21.0
142.311218	11.0
158.271347	61.0
177.220367	42.0
237.396011	11.0
322.060699	11.0
550.847107	11.0
623.518799	11.0
936.242981	11.0
986.573486	11.0
1073.778564	118.0
1107.894409	11.0
1171.084839	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224577
PEPMASS=449.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KXX3WL2K5P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
INCHIAUX=NCPUFPHVKAPNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224577
SCANS=13094
82.99453	99.293182
109.011093	897.452637
123.024651	236.731827
137.005112	5179.178711
138.034515	89.955452
138.99884	158.229538
139.023483	64.146362
155.016556	122.92955
166.031647	3541.869873
177.017609	84.503181
191.032288	94.968178
253.03299	251.064087
344.061951	122.726364
374.064117	232.197281
420.074524	409.767151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224579
PEPMASS=341.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miridesap [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)
INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224579
SCANS=13096
53.039059	81.917641
55.054386	2873.162354
59.049217	53.360786
65.038536	27.227432
67.054138	146.009903
68.049149	120.054138
68.268387	14.128318
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80.0485	70.370033
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96.081039	65.239944
101.060486	495.705078
111.0439	1030.170166
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116.081322	121.165993
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129.053223	153.876709
134.097275	119.641457
136.111343	144.254852
152.106598	219.767517
162.093826	64.821404
180.101456	644.837158
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184.096146	418.784882
198.112701	10398.59668
198.130798	35.077042
198.962494	14.407695
209.165192	109.740028
226.10733	2718.73877
226.145752	60.50489
226.195923	20.171343
340.258423	70.957031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224580
PEPMASS=333.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162023 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1
INCHI=InChI=1S/C16H17FN4O3/c1-7-12(18)6-20(7)15-11(17)4-9-13(22)10(16(23)24)5-21(8-2-3-8)14(9)19-15/h4-5,7-8,12H,2-3,6,18H2,1H3,(H,23,24)
INCHIAUX=AUJKWLGOXRSXRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224580
SCANS=13097
33.377029	51.693539
38.017525	108.061172
39.022926	1583.417603
41.039055	1182.17334
42.034599	150.531265
43.042099	232.369995
44.0495	487.611481
56.049465	918.285034
65.037674	165.954102
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70.065063	5940.997559
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80.04937	112.403114
82.064255	99.086784
84.081009	246.792419
93.033592	93.431122
104.049454	208.751953
114.034325	85.406288
121.019852	454.968201
122.040146	216.463272
123.035095	956.080994
125.052147	300.702148
131.060364	324.105011
134.040161	375.110077
135.048401	137.722046
136.056152	65.106773
143.061462	248.571808
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204.057785	347.951294
204.089874	231.94136
205.027206	173.831604
205.036377	257.26532
206.035614	1244.166992
206.06897	133.753479
207.020676	217.689514
212.041962	96.911209
215.047348	175.546524
216.057037	371.482361
218.03569	1450.626221
225.040955	180.423218
230.035736	731.252258
232.051895	3080.409912
238.061966	93.191483
241.037323	85.977867
243.045181	126.553886
246.06749	9262.723633
246.085129	40.322361
250.097641	55.671528
256.051147	235.388474
258.067413	4889.183105
265.079773	111.979088
272.083282	3111.57251
276.079803	97.505806
295.119141	1455.117554
298.098724	144.184525
299.09668	109.41172
315.125427	49390.449219
315.146759	572.382812
316.25827	35.381214
333.135712	2468.787109
334.130157	178.502472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224581
PEPMASS=404.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-131112 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1
INCHI=InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29)
INCHIAUX=ZVZRDFTXNAZBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224581
SCANS=13098
39.023121	98.8256
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286.078583	82.370171
288.093079	43.033676
298.098297	422.387329
300.115356	51.944832
301.071472	121.475449
303.07962	132.508926
303.089569	867.140137
304.088196	52.297947
315.124146	201.219803
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325.117493	172.347977
341.138245	425.297974
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385.84259	36.819813
386.003082	51.334698
386.071594	28.70672
386.091888	92.806107
386.123047	115.053787
386.136749	20.427799
386.162933	74152.859375
386.186035	1206.165649
386.733185	31.016254
386.745544	114.192696
387.052917	27.317574
387.346497	19.222382
387.600006	32.699085
387.660339	25.516876
387.723694	19.409163
387.742432	42.796898
387.856201	26.142006
388.286163	22.903551
388.570007	24.131775
404.172913	4314.105469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224582
PEPMASS=383.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR-150106 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1
INCHI=InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2
INCHIAUX=ZXXHOPNSTZKWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224582
SCANS=13099
42.034	77.459984
103.054123	257.483704
127.054619	64.000504
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240.101379	501.731659
383.175049	218.689468
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224584
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224584
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224585
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224586
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END IONS

BEGIN IONS
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232.136703	3741.37085
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252.170563	914.505066
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357.182587	44.120792
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383.210907	32.973106
383.258453	38.283009
392.255737	82.763031
409.281036	121.301956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224588
PEPMASS=511.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224588
SCANS=13105
67.041595	154.410904
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224589
PEPMASS=549.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
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INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224589
SCANS=13106
34.71273	11.0
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873.269592	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224590
PEPMASS=533.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)
INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224590
SCANS=13107
179.085571	123.806076
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226.095749	25.279179
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460.17334	70.397804
476.217651	1140.435303
477.230804	96.272903
490.221985	625.435791
505.232758	1678.355591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224591
PEPMASS=414.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL332082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C20H27N7O3/c1-6-26(4)20-23-15-16(19(28)29-5)25-27(10-11-30-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22,23,24)
INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224591
SCANS=13108
43.018597	53.499355
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400.20932	5584.954102
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224592
PEPMASS=436.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL332082 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C20H27N7O3/c1-6-26(4)20-23-15-16(19(28)29-5)25-27(10-11-30-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22,23,24)
INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224592
SCANS=13109
390.159882	32.178875
390.17038	47.735317
436.209717	311.119354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224593
PEPMASS=439.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162747 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
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INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224593
SCANS=13110
43.017628	17.835718
123.079788	21.514439
439.173737	1081.288086
439.193726	21.138184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224594
PEPMASS=474.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162729 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224594
SCANS=13111
69.033829	29.925062
97.065071	45.780457
250.055389	56.573082
474.169342	306.400726
475.177063	49.556114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224595
PEPMASS=452.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162729 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224595
SCANS=13112
56.050304	48.687233
58.028088	137.714737
68.049156	1194.416138
69.044807	109.757187
79.0214	40.310619
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421.147614	934.31134
422.144501	101.838081
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224596
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016224596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224596
SCANS=13113
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224597
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NQXGVIGCLKKTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224597
SCANS=13114
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224598
PEPMASS=506.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224598
SCANS=13115
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351.154846	4488.45166
506.172577	322.477692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224599
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1
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INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224599
SCANS=13116
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224600
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=LXXHFCPXKHFGLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224600
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363.159851	92757.1875
363.181366	2622.618164
363.72348	163.056107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224601
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016224601
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286.06134	3575.2146
286.171997	41.392651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224602
PEPMASS=505.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWKYLBGQYALEDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224602
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506.121704	175.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224603
PEPMASS=417.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224603
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417.25	318.433289
419.256653	23.976648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224604
PEPMASS=449.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KXX3WL2K5P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NCPUFPHVKAPNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224604
SCANS=13121
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224605
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=NMYAHEULKSYAPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224605
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346.198822	8655.080078
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347.218842	61.68338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224606
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KSWPGVNFLOBEBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224606
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495.227722	2303.933594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224607
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL332082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C20H27N7O3/c1-6-26(4)20-23-15-16(19(28)29-5)25-27(10-11-30-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22,23,24)
INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224607
SCANS=13124
20.188232	178.0
21.60504	129.0
27.131798	141.0
39.020199	116.0
42.334564	95.0
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45.031334	3215.186768
55.052364	100.0
56.052132	148.0
57.042259	316.0
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73.063759	674.0
82.027657	105.0
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85.075249	377.0
87.090782	146.0
91.031815	99.0
92.048996	3410.799561
93.057373	1051.0
94.03875	239.0
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96.044151	107.0
106.039482	121.0
108.067528	106.0
109.074165	311.0
110.060074	1865.0
118.039856	93.0
119.033356	135.0
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121.055313	135.0
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122.070419	297.0
132.067078	279.0
134.071671	441.0
136.110535	120.0
144.054672	98.0
144.060333	99.0
147.06752	99.0
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157.061829	120.0
158.051483	126.0
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160.087814	99.0
162.10318	131.0
164.092926	118.0
170.070892	187.0
172.085999	186.0
173.077087	103.0
174.084824	89.0
174.095184	96.0
175.053909	114.0
176.119461	104.0
185.095657	99.0
186.088943	306.045441
186.103455	150.0
187.071548	246.0
187.099396	539.0
197.079651	259.0
198.066956	421.0
198.102982	99.0
200.084167	101.0
203.072205	88.0
203.101303	186.0
208.073532	96.0
210.103851	120.0
214.109009	89.0
215.128677	794.0
219.101791	99.0
222.495087	91.0
223.067078	110.0
223.085846	102.0
224.091843	195.0
226.072647	90.0
226.095673	268.0
226.110428	132.0
228.136551	138.0
236.09726	91.0
237.099838	98.0
242.127441	107.0
249.095551	126.0
250.112915	106.0
251.082565	123.0
253.114929	280.0
255.13324	623.0
257.151367	113.0
266.105988	105.0
267.123901	301.0
267.140747	254.0
278.137207	103.0
279.122772	679.0
280.131287	836.563904
280.25766	88.0
281.151917	188.0
281.162872	138.0
296.158936	232.0
297.113037	137.0
307.150848	105.0
308.161987	2140.137939
309.155792	126.717873
309.182861	104.0
309.514343	112.0
310.141266	4363.138672
323.509613	160.0
326.133636	98.0
327.189606	104.0
336.155579	8269.211914
336.185364	109.0
337.179596	88.0
338.171783	294.052826
354.162018	290.988495
354.170959	1013.011475
368.186554	94.0
381.734863	112.0
381.799316	112.0
382.182739	363.0
382.198425	24515.0
400.209808	4116.75293
400.23349	95.0
400.267365	90.013763
414.224396	849.99115
678.877441	105.0
710.2005	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224608
PEPMASS=505.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fonadelpar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1OCC(=O)O)onc2CCc1c(C(C)C)nc(-c2ccc(C(F)(F)F)cc2)s1
INCHI=InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32)
INCHIAUX=WWKYLBGQYALEDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224608
SCANS=13125
39.020199	327.0
44.977638	552.0
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51.021999	226.0
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55.052296	821.0
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80.060974	378.003143
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84.03846	140.0
85.010117	4817.0
86.01902	183.0
87.024994	3489.0
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93.069351	610.599976
94.064102	595.0
95.049316	362.0
95.085701	422.263153
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105.043922	262.0
107.048584	386.0
107.074348	205.0
111.025787	1211.593506
111.043983	392.0
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113.021812	159.0
113.041313	12787.374023
113.05452	276.0
120.041344	145.0
120.08036	384.0
121.0644	327.0
122.034126	162.0
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127.05719	653.171997
127.44133	122.0
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131.069626	139.0
134.059814	191.0
135.06929	278.0
136.051483	230.0
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138.035828	212.0
139.057007	239.0
146.087616	212.0
147.06752	168.0
148.039871	476.666656
150.054916	1468.884644
152.053635	141.0
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159.056137	125.0
160.072601	255.0
161.060989	615.305786
161.066727	157.694183
162.054001	3001.0
165.078217	216.0
170.092651	150.0
172.036911	1348.0
173.021225	482.0
175.061722	969.52594
175.074692	154.0
176.029846	137.0
180.066116	124.0
187.06105	220.0
188.053131	560.0
188.072601	788.269714
188.997711	5907.29834
190.993286	415.0
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202.085266	176.0
206.026016	122.0
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208.061584	2381.0354
210.065613	252.0
213.080673	201.0
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220.06041	839.012695
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248.089798	509.0
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256.040131	1081.190308
257.048126	10667.859375
258.076508	189.0
259.043427	201.0
266.026581	196.0
270.05542	4759.827148
271.063538	9991.46875
273.058899	340.356781
281.036469	125.0
282.057526	1133.929077
284.071625	29931.0
284.079559	122.0
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286.069489	1265.820312
290.140106	370.0
292.063995	658.0
292.072449	247.0
298.088379	3783.10498
299.095428	9063.476562
299.10849	310.957825
300.084869	445.524811
300.122162	2166.789062
308.071991	194.0
323.091003	155.0
325.0979	757.290161
334.111877	1439.0
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404.082123	1008.578125
414.063049	129.0
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418.089508	282.0
429.103638	133.921051
431.098236	360.911774
446.111572	220.0
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459.135895	269.0
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463.095184	4758.284668
465.087952	227.0
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485.608734	124.0
490.101105	126.0
505.053314	132.0
505.084137	121.0
505.141296	39495.0
505.169708	122.0
506.171967	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224609
PEPMASS=433.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18106114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1
INCHI=InChI=1S/C18H13Br2NO2/c1-10-3-6-12(7-4-10)18(22)23-17-15(20)9-14(19)13-8-5-11(2)21-16(13)17/h3-9H,1-2H3
INCHIAUX=NBWCRIRCUMRRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224609
SCANS=13126
65.037071	1004.088623
91.053734	46260.167969
91.064796	650.32605
92.253822	14.368497
109.008186	26.768209
109.06427	3329.400879
118.992455	125.200577
119.015488	104.380333
119.049042	156371.15625
119.061707	7531.44873
119.114296	28.263006
119.506775	15.304629
119.872551	50.842484
120.001991	48.569069
120.563538	32.968784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224610
PEPMASS=341.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miridesap [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)
INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224610
SCANS=13127
43.051819	47.030972
55.015846	82.046486
55.052357	1474.90271
55.06002	23.887768
68.048309	76.033943
70.063866	11575.758789
70.073196	232.764282
83.048271	1337.308228
85.052269	51.199085
101.058739	215.373001
111.043777	531.56189
114.054878	567.500916
116.070351	2949.64209
134.096939	60.731163
136.109894	89.130112
152.107803	139.334061
180.096481	110.588173
180.104904	101.252235
198.112534	3665.162354
198.128998	37.678612
208.100082	55.125092
226.107224	1021.96106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224611
PEPMASS=363.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miridesap [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)
INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224611
SCANS=13128
169.047684	201.869461
222.108704	94.524368
248.089798	184.32251
266.10025	2552.129883
363.152252	1533.895508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224612
PEPMASS=333.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162023 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1
INCHI=InChI=1S/C16H17FN4O3/c1-7-12(18)6-20(7)15-11(17)4-9-13(22)10(16(23)24)5-21(8-2-3-8)14(9)19-15/h4-5,7-8,12H,2-3,6,18H2,1H3,(H,23,24)
INCHIAUX=AUJKWLGOXRSXRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224612
SCANS=13129
41.036415	368.63382
42.030548	111.116486
44.04681	314.324951
56.047428	164.85199
65.037575	109.160896
67.054153	247.679611
70.063759	1449.887695
122.039558	75.978516
123.035042	145.818573
125.05265	116.869804
131.059586	137.064697
135.035019	154.981506
143.060562	175.513702
149.03775	138.211166
151.067184	191.188309
161.048264	204.856583
177.033524	198.150818
178.078552	258.063599
180.057693	88.488342
203.082077	88.130058
205.025375	115.905457
206.036133	423.309753
207.019135	37.312618
218.03772	390.855835
219.076645	64.167328
230.039536	169.4021
232.052094	1018.868103
232.086258	86.177452
244.051163	77.310112
246.068039	3065.764404
247.066605	332.059753
254.081268	333.065887
258.067963	1894.302368
272.082947	1194.815796
295.120605	294.634125
315.125183	17501.097656
315.141754	61.111607
315.836823	41.760117
333.136444	1763.311646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224613
PEPMASS=404.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-131112 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1
INCHI=InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29)
INCHIAUX=ZVZRDFTXNAZBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224613
SCANS=13130
39.020584	101.139114
41.035904	233.733704
44.046921	928.183044
56.047962	154.888626
68.048401	656.61853
70.06427	395.031219
84.080055	2599.562988
94.065002	264.821991
96.044304	26.74608
96.084221	64.873161
98.061913	102.306816
111.091454	784.151306
121.07357	91.820564
123.089561	66.647209
139.087631	159.750229
171.135971	13.249763
173.048264	192.59787
190.04071	54.5047
200.06218	153.871323
201.069672	1660.301636
206.036758	411.081268
214.051559	79.990692
218.035645	238.178238
229.064529	687.140991
230.040283	235.295288
231.076904	96.135963
241.042053	211.323959
246.068451	99.53215
256.05191	1174.502319
257.058899	1340.741333
273.07724	139.640564
275.09314	339.110443
275.100189	116.852379
298.096008	90.478676
299.096222	65.453819
300.117493	114.335732
303.089478	612.795837
315.126923	127.128441
325.104248	131.190445
325.115204	74.740112
343.118622	265.479492
346.127563	84.008705
358.169281	90.744789
385.842834	51.991398
386.12677	46.03614
386.162292	32769.503906
387.140167	25.658905
387.441376	44.891304
387.469879	28.037146
387.552643	28.649841
387.648376	31.278034
387.987732	24.3785
388.316681	38.880337
388.487396	60.907711
404.173523	2957.05542
405.188934	114.418961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224614
PEPMASS=383.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR-150106 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1
INCHI=InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2
INCHIAUX=ZXXHOPNSTZKWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224614
SCANS=13131
128.062683	323.623932
154.067307	187.241684
156.08049	10383.108398
185.108521	1620.516968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224615
PEPMASS=501.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Simotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1
INCHI=InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)
INCHIAUX=OXWUWXCJDBRCCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224615
SCANS=13132
43.014877	82.423599
45.03035	63.93222
55.052898	79.152641
56.0294	41.566521
56.047691	1967.411987
67.053802	87.771759
79.05587	32.834175
81.068764	182.35495
82.06324	225.842087
83.048622	257.276215
83.085663	71.473618
85.064133	49.236771
86.034271	34.179089
93.056992	46.368176
93.070503	81.676506
94.064392	124.866142
95.048553	378.063904
95.057869	72.170113
96.04351	64.977959
96.081657	139.098373
99.043396	74.225067
106.065216	31.702755
108.079704	63.183846
109.063919	292.86319
110.058235	363.200378
110.096252	281.125061
111.043121	61.964432
111.07856	117.47187
120.078972	220.554581
122.097473	81.456253
125.058846	183.118729
126.055435	32.485199
138.091156	567.547974
138.097427	93.003242
139.073441	134.916016
139.077576	190.137634
153.08844	99.069435
154.087433	230.843719
168.102707	57.261757
182.117828	8584.535156
182.128937	121.7276
319.050446	74.465492
320.051422	50.814968
320.060486	446.869995
364.088745	44.658875
375.095886	41.392345
439.135376	116.805779
441.149292	50.246365
456.140442	42.333317
458.133575	44.203331
501.16571	317.210541
501.171997	480.410065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224616
PEPMASS=392.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-8-4-5-9-20(19)23(26)29)24-18-11-14-25(15-12-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,27)
INCHIAUX=ZOZUIKBHFLUDMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224616
SCANS=13133
51.023121	114.0
55.052162	597.0
56.047146	300.0
56.052132	135.0
56.46801	52.0
57.162975	102.0
67.052811	90.0
67.218826	97.0
68.061058	120.0
69.067688	49.0
70.063301	114.0
77.037231	768.0
79.053642	1541.0
79.059196	126.0
79.307976	118.0
79.709923	23.0
80.201477	12.0
81.070274	119.0
82.064651	174.0
84.080109	752.0
84.085983	104.0
89.080788	80.0
91.053314	255.0
93.069115	82.0
103.054321	1812.0
103.063713	128.0
103.739288	13.0
104.866928	110.0
105.069557	32729.0
105.082489	323.0
105.18885	41.0
105.282303	21.0
105.373779	30.0
105.745331	50.0
105.800247	48.0
105.806709	12.0
105.835793	30.0
105.952164	47.0
105.9748	11.0
106.007133	42.0
106.282219	30.0
106.303268	33.0
106.713364	22.0
106.789635	13.0
107.708626	53.0
109.754143	29.0
117.069214	178.0
120.080933	228.0
124.033569	121.0
130.073578	128.0
130.234833	14.0
134.031479	103.0
134.095612	449.094971
145.066849	82.0
145.083862	106.0
146.096115	591.0
158.096909	115.0
160.039185	1533.451538
160.10968	80.0
160.123596	79.0
161.031143	103.0
163.345352	100.0
170.620834	119.0
180.777069	88.0
186.130722	435.0
187.04747	511.0
188.015778	25.0
188.143112	12508.0
188.989914	42.0
189.164841	108.0
189.275024	12.0
189.318253	25.0
190.101349	27.0
205.163513	97.0
245.093597	99.0
257.092499	162.0
271.102814	362.330444
271.111938	364.669556
300.138275	209.550461
358.156982	92.0
392.197266	3616.160645
392.210449	227.066864
392.223938	14.0
392.261261	57.0
393.63736	25.0
394.193542	155.182037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224617
PEPMASS=432.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-44643 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C25H22ClN3O2/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-27-24(18)23(22)17-7-12-28(13-8-17)25(30)19-9-14-29(31)15-10-19/h1-2,5-6,9-11,14-16H,3-4,7-8,12-13H2
INCHIAUX=GKSHSRPPQWZQCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224617
SCANS=13134
39.019619	203.663803
77.024681	288.181793
79.040726	646.742798
94.027954	4189.107422
96.044067	275.724152
106.028618	1111.414551
106.06572	127.37281
122.006905	116.399887
122.023247	43262.386719
122.035851	459.140228
122.050598	34.041985
122.934875	47.168877
123.056206	278.737274
123.242683	30.229801
135.053726	93.931702
151.050018	111.232185
165.066162	134.07373
187.086655	336.555695
214.042725	269.831818
227.049774	97.741753
228.057449	244.637985
231.104324	82.954048
244.113342	123.643219
245.118835	1209.512695
252.056213	152.118866
253.063934	119.651955
257.123627	108.174049
258.12738	369.140869
259.136108	1153.24707
266.072144	4345.769531
266.086609	44.504017
268.067017	502.308105
278.072937	489.717438
280.068054	178.090088
280.088593	1972.077515
281.080322	260.47348
281.106537	83.462914
282.086487	141.358643
283.108154	106.040489
292.087799	3250.877441
293.116791	56.999958
294.084534	500.35553
294.097351	17.391325
294.10434	3369.205811
309.116486	2489.040283
311.109863	255.398071
337.108612	65.365097
344.101715	53.121964
381.179138	28.426481
386.105957	263.459167
400.120575	856.221741
414.135651	1536.001099
415.128601	100.27491
415.144196	8093.1875
415.171448	86.264397
432.147156	13313.916992
432.171204	27.492464
434.509613	39.549625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224618
PEPMASS=319.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VSN-16 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)NC(=O)c1cccc(C=CCCCC(=O)N(C)C)c1
INCHI=InChI=1S/C18H26N2O3/c1-14(13-21)19-18(23)16-10-7-9-15(12-16)8-5-4-6-11-17(22)20(2)3/h5,7-10,12,14,21H,4,6,11,13H2,1-3H3,(H,19,23)
INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224618
SCANS=13135
43.015774	151.61557
44.047039	2515.745605
44.056801	68.957085
46.063015	1711.803223
55.016346	393.825256
55.040371	150.01268
56.010452	155.671127
58.063354	780.968872
59.048653	14.316081
67.053162	510.695618
70.064125	117.722145
72.043251	15925.93457
72.051773	72.135719
77.037315	135.729126
79.052673	154.861038
87.066658	1303.507202
91.053261	5634.732422
104.061302	132.75087
105.033203	179.844696
106.061432	48.469101
109.088524	60.001091
115.05394	1728.084717
116.047905	217.923508
117.069221	950.151184
118.040192	156.244446
119.048729	5920.420898
127.053001	780.284912
128.061874	5114.569336
128.077454	101.329216
129.063324	12.554798
130.08432	17.621237
131.049255	75.353081
131.08461	404.309845
134.060562	106.574356
135.043533	204.897354
142.04184	170.735489
142.076859	256.409607
143.0495	872.676086
143.059814	229.705612
143.085083	1908.828247
145.063873	283.808411
145.10112	1176.951416
152.056839	74.135536
153.069916	1222.387329
155.048752	667.886963
155.060638	256.436737
155.08461	928.350708
157.064484	755.473511
159.081329	28.847446
162.091095	903.281189
169.065308	91.600052
170.098099	86.275795
171.043137	34.962334
171.080612	2514.718262
173.096191	894.238037
181.062927	88.871826
183.081223	175.003708
188.108719	118.417686
198.091858	235.084442
199.075546	5452.935059
200.108337	229.889603
201.68544	12.895378
216.109238	86.102142
216.138733	1243.355713
228.138916	73.385582
243.139603	29.352587
243.149612	1082.315552
243.162323	68.606407
244.133102	3758.115723
245.133774	157.639679
256.133789	947.952148
262.143036	309.324066
262.154633	119.293098
274.144958	88.071823
301.191864	542.288574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224619
PEPMASS=485.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofigatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
INCHI=InChI=1S/C24H44N4O4S/c1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17/h16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31)
INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224619
SCANS=13136
40.696758	79.250496
41.036121	216.533478
43.051788	326.3284
44.976608	46.703644
53.036434	108.982574
55.05357	68.98497
56.048187	102.809448
59.92432	69.936249
67.053246	249.796936
70.063812	21695.175781
70.073502	325.013367
70.239235	33.865818
71.060631	49.907135
71.434044	31.668167
72.078568	84.406982
73.00946	93.524979
75.025154	2197.584961
75.034569	91.355583
87.025719	1498.349365
95.085068	1992.900513
96.045319	92.348175
98.059807	282.117889
102.034622	91.794533
104.051865	506.089569
104.066307	84.79406
112.111221	1619.180176
113.107452	214.728607
114.054909	2583.082275
114.070282	15.250475
116.071182	258.173553
117.073044	2477.135254
117.079414	35.355553
117.08889	93.192619
124.039162	248.384842
125.072426	263.206909
127.085197	65.253357
129.073013	837.615906
129.087433	20.067831
129.13858	492.773071
130.031448	384.738953
140.1064	378.581726
141.065414	570.182922
141.072556	293.395935
142.049698	250.477554
146.09964	649.626526
148.042648	206.11705
150.089691	155.484985
153.066437	44.330639
156.10228	2543.55835
156.116486	10.798755
157.068085	21.21418
167.12059	83.561386
172.078476	49.958408
180.082413	23.279947
184.078659	887.829224
184.09671	230.346237
190.088623	303.418945
191.07489	17.862066
193.097824	189.16098
207.092148	78.419136
209.165024	6314.242676
221.094833	37.017387
226.127579	488.008362
226.177277	54.329128
226.191666	6870.068359
226.206726	36.786945
226.21225	70.082352
227.184753	27.362535
227.347702	11.22695
227.567566	29.274149
232.12764	56.869091
232.136795	2412.958496
235.138489	110.271065
252.171356	826.265808
252.184998	59.728107
253.157272	111.800186
254.120331	255.519409
260.132233	78.423241
261.137054	51.582108
281.14859	106.702187
282.152496	71.764809
289.188202	45.104298
306.218842	175.082947
409.282867	174.1129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224620
PEPMASS=507.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofigatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
INCHI=InChI=1S/C24H44N4O4S/c1-6-14-32-23(31)27-20(24(4,5)33-16(2)3)22(30)28-13-7-8-19(28)21(29)26-15-17-9-11-18(25)12-10-17/h16-20H,6-15,25H2,1-5H3,(H,26,29)(H,27,31)
INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224620
SCANS=13137
151.117722	118.0
226.880997	11.0
237.107086	82.0
507.296356	391.149261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224621
PEPMASS=533.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)
INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224621
SCANS=13138
178.07869	60.353516
207.086929	39.482758
207.09169	118.608658
256.094147	79.532402
299.147797	574.382629
476.218231	578.571533
490.220001	190.251282
505.215027	80.76651
505.233459	1266.679443
533.230469	87.606026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224622
PEPMASS=511.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)
INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224622
SCANS=13139
77.0382	345.012115
78.032883	143.683289
79.053482	635.611877
80.048637	416.180786
91.029167	49.388893
93.043793	79.189903
129.044434	411.067902
132.056961	386.955719
140.047668	56.617069
141.069275	64.906372
148.049332	58.393303
149.058029	70.275017
151.053574	198.398102
152.062912	308.288513
153.081253	50.36364
162.067413	478.176056
165.070038	567.983093
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180.080856	3275.750244
181.067841	68.490196
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190.067413	592.592102
192.040039	42.481972
192.068436	654.166321
192.080841	3469.69751
192.099365	55.006058
192.112701	599.257812
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202.098694	99.965111
203.099701	44.21965
204.113586	6322.358398
204.137344	58.191387
205.076355	451.651062
206.083969	2127.767334
206.10321	18.421108
207.037216	12.170005
207.076263	91.872398
207.091721	29949.716797
207.103394	139.75238
208.111862	38.926338
208.203903	11.907785
208.214828	11.107342
208.888184	18.127705
209.102676	34.555588
210.091461	205.098434
216.111298	62.015301
218.083893	77.743202
219.091492	5892.803223
230.094757	65.366531
232.108292	13909.280273
232.126541	66.574722
233.118439	16.222759
233.302902	26.847086
235.097183	188.501785
247.08522	132.879745
259.120453	94.945053
277.164398	108.789169
314.095886	58.748295
365.176239	715.483521
366.160156	70.115753
381.169708	119.764435
381.187347	62.411091
383.186066	311.174469
384.170715	245.021469
395.185364	846.085693
410.197662	2726.070557
422.171112	26.416325
423.182983	567.376709
438.192627	7427.328125
439.201904	31.33461
439.366455	12.076945
440.085602	11.410117
440.789795	14.773242
466.18161	118.251152
466.201233	798.868164
468.240845	921.255798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224624
PEPMASS=452.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162729 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224624
SCANS=13141
56.047798	26.538965
58.027802	44.901283
68.048103	1299.065552
69.044197	76.246841
77.037109	65.085442
79.027802	67.039284
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103.052551	66.948242
106.038528	136.033676
107.073853	92.853004
108.054565	282.966614
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110.058517	90.920998
113.019142	70.192101
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117.06929	1246.234253
127.033852	152.525375
128.063843	34.131088
129.068939	155.772476
130.066772	157.894653
131.08461	112.417877
134.070404	112.618095
140.031219	134.412918
141.014664	16988.755859
141.028015	154.937088
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141.757828	19.086775
142.045959	268.978729
144.080093	47.903072
145.090195	118.651756
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146.097229	660.496887
147.079208	370.279541
154.047104	181.471741
157.088638	633.585754
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158.06926	57.36834
160.088257	103.052872
168.079193	143.464432
170.069427	43.407707
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172.057358	85.690529
180.079742	262.605988
183.0802	20.139696
186.10228	281.102661
192.066757	111.825813
196.087662	51.010269
198.102798	894.984802
204.068619	65.993248
207.092346	109.256966
208.055679	902.931824
208.085922	405.008331
210.037079	93.759361
210.103241	1436.775635
210.121338	27.152456
220.087463	1580.838379
221.094666	2528.043213
222.092163	116.290779
222.104828	223.603271
224.118027	6967.9375
225.136978	10.705257
225.615417	27.88751
226.099411	40.342014
234.102936	157.975739
236.052048	194.209732
236.118423	30358.771484
236.136749	142.442139
236.936661	10.663223
237.006332	12.515675
237.137421	109.300461
237.318375	12.737857
237.552765	15.878717
238.13414	710.194702
238.14415	44.301979
238.453552	19.190928
249.115417	121.566277
250.113693	29.638819
250.122192	96.920174
252.14006	166.117569
253.143539	580.567749
254.129456	269.312744
256.132843	33.964108
264.112091	261.950897
267.09079	97.722412
282.115417	166.240433
282.124023	584.690674
295.156494	340.640991
334.115845	130.933945
335.11795	55.34164
348.13208	71.187378
350.141083	112.82103
350.150146	144.053207
357.151489	36.159641
360.127167	189.51741
375.133606	24.628469
376.146729	103.124977
377.156372	1014.414673
393.152435	4509.15625
421.147614	1138.580811
452.187592	253.980972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224625
PEPMASS=417.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162747 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
INCHI=InChI=1S/C24H24N4O3/c1-28(24-25-16-7-17-26-24)20-14-12-18(13-15-20)8-6-11-21(23(30)31-2)27-22(29)19-9-4-3-5-10-19/h3-10,12-17,21H,11H2,1-2H3,(H,27,29)
INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224625
SCANS=13142
50.012783	70.286545
51.020805	648.897949
68.048279	44.588428
77.037643	20014.003906
77.044815	86.75605
77.049042	64.380844
78.046196	85.13578
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91.053734	305.090332
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105.032997	77827.226562
105.045074	757.40094
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105.672607	16.922804
105.720779	13.661108
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105.87619	15.213564
105.929527	40.231922
105.966713	23.395124
106.040672	11.573689
106.078758	25.515114
106.149734	38.143566
106.228065	15.833101
106.251915	26.312109
106.286369	19.662842
106.424759	18.956535
107.062019	78.988602
108.055916	151.623566
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110.070404	101.095917
115.053909	1792.169678
117.05732	56.272343
117.069412	2209.747314
118.067047	118.932854
122.059494	562.50946
128.059525	24.940495
129.068634	150.552811
130.065216	439.819214
131.072601	591.818848
132.054413	138.988754
133.063553	159.141342
134.072495	320.58429
141.069824	88.384193
143.074219	76.367119
144.079361	186.254288
145.06572	141.427155
145.086761	166.592041
146.070099	58.647167
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147.079819	339.973022
157.087494	342.661285
160.088104	175.371841
168.0811	163.030411
169.075439	19.579487
170.070953	22.77306
171.076584	24.560026
174.056808	66.143997
180.08194	119.225563
183.073944	38.162987
184.086945	123.573883
186.102127	205.178482
196.088272	58.265202
197.097137	60.08889
198.102646	452.986328
205.087021	58.536011
208.082596	40.308609
208.088379	339.140289
209.094711	433.003052
210.102692	2881.867188
214.097122	175.005493
220.08696	457.229584
221.095047	1296.32251
224.09404	76.42791
224.118423	8328.660156
224.131241	66.859619
225.343521	28.659292
228.111267	60.619286
232.098038	95.275787
236.118225	8849.000977
237.111389	166.902939
238.13533	171.244415
254.129013	99.397552
264.113647	941.682922
264.122772	41.653557
282.11499	23.198259
282.126526	564.952087
296.139587	1145.148438
311.148407	147.417068
330.163635	34.904888
339.158081	129.88533
341.17807	64.442123
357.172211	755.495605
385.165222	116.964806
400.165344	122.715897
417.192627	2120.755371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224627
PEPMASS=484.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162955 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1
INCHI=InChI=1S/C25H29N3O5S/c1-3-8-21-13-14-23(27-34(31,32)18-19-9-5-4-6-10-19)25(30)28(21)17-24(29)26-16-20-11-7-12-22(15-20)33-2/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29)
INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224627
SCANS=13144
54.032387	142.647766
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65.037285	683.728271
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103.052551	89.443268
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105.069725	627.707825
106.064743	274.289978
107.059975	205.087265
108.067955	130.068375
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120.06826	267.771912
121.064445	7925.376465
121.077446	195.595413
123.055267	3496.922119
123.091408	1055.165649
133.063263	85.039566
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136.062561	7230.375977
136.075989	256.340179
136.086716	66.940994
137.05957	168.680557
137.071594	428.400665
137.083618	1825.025146
137.107834	375.599152
146.058533	140.623215
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149.071625	772.764771
149.08609	194.320816
150.091782	244.585205
151.086868	1428.513672
152.094116	4558.819824
152.110016	182.981247
163.047455	497.090118
163.086365	3063.064697
164.927124	30.051693
165.102325	6378.806152
166.117844	85.533592
177.067505	484.892059
179.085693	480.320801
191.082565	218.23056
192.089951	2414.334961
196.096069	208.270203
199.055313	298.97345
200.057831	144.925171
211.111145	597.948853
212.093704	90.494026
213.1035	359.819855
225.137009	455.823059
239.047394	248.738617
240.129761	74.915436
241.134018	523.501038
242.142044	1771.161133
255.14888	4886.924805
255.161636	63.426403
255.169159	25.3729
271.143188	433.62323
283.144958	3532.437012
301.142639	63.187805
329.17514	155.551285
347.105621	4700.674316
347.13089	108.772476
348.104614	368.628479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224628
PEPMASS=506.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162955 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(OC)ccc1
INCHI=InChI=1S/C25H29N3O5S/c1-3-8-21-13-14-23(27-34(31,32)18-19-9-5-4-6-10-19)25(30)28(21)17-24(29)26-16-20-11-7-12-22(15-20)33-2/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29)
INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224628
SCANS=13145
91.055435	35.881207
111.08004	54.826977
173.067322	435.627777
186.052994	232.449844
187.083969	3162.421631
201.077011	219.534103
214.069946	89.515572
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351.155792	1998.392456
351.174805	59.596947
442.212158	15.461994
489.312164	53.180447
504.311707	75.41732
505.281952	24.361591
506.155792	61.723209
506.177002	196.389557
507.189117	35.17992
507.28653	23.712351
507.328644	114.308495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224629
PEPMASS=363.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL11512417 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(C2CC2c2ccccc2C)oc2c(cc(C(=O)O)cc2)c1=O
INCHI=InChI=1S/C23H22O4/c1-3-6-16-21(24)19-11-14(23(25)26)9-10-20(19)27-22(16)18-12-17(18)15-8-5-4-7-13(15)2/h4-5,7-11,17-18H,3,6,12H2,1-2H3,(H,25,26)
INCHIAUX=LXXHFCPXKHFGLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224629
SCANS=13146
39.021084	183.848969
41.036503	231.689423
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43.051895	120.249329
55.015987	105.840111
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57.067852	127.258598
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102.045052	157.883362
103.054031	1748.236938
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107.012733	213.549423
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107.084679	112.496208
109.028084	1164.591919
115.053658	3093.926025
116.045975	65.464378
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118.078194	177.009369
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119.048233	302.706879
119.085449	1815.88501
121.027702	536.375732
123.044304	150.167862
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129.069641	2968.570068
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131.08551	3540.94043
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152.064499	230.541672
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159.043884	378.175903
164.008636	100.131058
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165.034302	125.248055
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215.069443	121.639931
217.0495	504.761292
227.06839	116.578941
228.041504	250.524643
229.048965	4312.611328
231.065796	398.343506
233.080795	2090.200439
241.049484	647.944702
243.06485	902.344727
243.100372	149.118881
245.082916	254.538742
245.093597	71.26461
253.086075	119.996346
255.066666	184.306763
257.081909	1021.546692
259.096283	3561.842773
259.11087	190.356323
271.09671	3182.0354
275.106689	221.46666
285.084625	92.094597
288.111633	89.449722
292.071777	144.800659
293.074158	70.585724
302.092133	120.155365
304.106567	125.966431
305.085022	288.819641
319.09671	256.75589
320.105347	791.843201
321.110901	890.020813
327.137787	109.116684
345.151367	299.010071
348.133484	295.172363
363.120422	82.691002
363.158966	30096.810547
363.185303	62.226894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224630
PEPMASS=543.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embeconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(SC1COC(C=CC=Cc2c(F)cc(C#N)cc2)OC1)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)23-9-8-21(28)11-25(23)30)38-22-13-36-26(37-14-22)5-3-2-4-20-7-6-19(12-31)10-24(20)29/h2-11,16-18,22,26,35H,13-15H2,1H3
INCHIAUX=XSRKBFUVSRRJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224630
SCANS=13147
43.015652	536.006897
44.976952	233.116867
45.031189	1199.758911
46.992828	158.552032
55.027317	181.233704
57.031792	145.24942
58.993351	644.557434
61.009117	440.251373
69.043129	152.648331
70.038589	6710.695312
71.035553	215.650131
73.009407	945.100586
75.02459	141.14975
77.003624	91.501259
82.039192	621.14801
83.084846	25.744411
85.00882	46.195126
89.004936	245.910248
89.041977	74.158424
90.007454	120.504288
91.019608	72.206551
96.053993	314.344879
101.005051	206.211746
115.052933	246.902496
119.086945	34.173824
121.04467	264.722107
121.062683	78.276436
122.047768	56.133827
123.077896	61.85923
126.979446	136.452393
127.024658	75.18222
127.026772	38.234531
127.035278	55003.460938
127.042915	130.596207
127.049965	661.981445
127.36174	24.2048
127.517944	12.852131
127.539124	26.262974
127.635178	12.652153
127.678673	16.037136
127.862602	31.568783
128.206146	16.945133
128.812546	11.912238
133.044693	444.623627
135.06015	526.852173
139.036041	103.965401
141.015015	877.323303
141.05069	2552.609131
141.058075	29.718082
143.030167	665.905762
145.044281	1051.547729
147.061615	204.097519
151.036896	122.856468
152.045319	59.339363
153.0177	61.253315
153.050766	3338.946533
155.031647	222.422073
155.066681	2108.984375
159.00737	420.033325
163.055374	211.000549
164.043777	1049.355103
165.050644	17583.238281
165.063492	298.756409
165.068619	32.345043
166.07753	89.0504
167.032974	130.207077
167.066345	2481.897949
168.038528	192.005157
169.046707	366.604401
171.007385	4094.317871
171.061356	81.585403
172.006378	15.934927
172.06488	70.948372
173.000214	40.719204
173.051239	243.265823
174.027664	107.711098
177.052689	235.582565
178.060532	27.185064
180.063583	60.822025
181.045212	353.197632
182.085312	11.727137
183.061508	17598.390625
183.191162	18.336168
183.783691	25.55382
184.005066	32.027214
185.024338	426.845276
187.000641	131.69693
187.039093	589.413269
191.041443	78.291466
191.066849	78.268044
197.022003	1677.099243
197.028763	22.225105
199.038544	1158.866821
211.038437	60.186848
215.033554	7216.741699
215.828491	21.012115
217.028015	185.8414
224.063477	230.473953
234.083954	624.200317
252.094269	5433.680176
252.103958	34.852856
255.066528	407.423584
257.064789	23.572176
283.848083	11.542192
283.971161	56.211464
284.039612	60.63343
284.066742	58567.972656
284.087921	1169.948364
284.95108	58.997768
285.281067	34.799591
285.476715	11.961261
285.636017	40.09219
285.988861	19.986322
286.007904	20.439566
286.062347	1529.24353
286.09906	72.457741
286.621735	21.289827
342.115875	18.68746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224631
PEPMASS=395.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loteprednol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)OCCl
INCHI=InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=YPZVAYHNBBHPTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224631
SCANS=13148
123.041016	44.910847
163.072464	61.407627
233.148575	52.306492
395.205231	44.662331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224632
PEPMASS=346.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eptapirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)cnn(CCCCN2CCN(c3ncccn3)CC2)c1=O
INCHI=InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
INCHIAUX=NMYAHEULKSYAPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224632
SCANS=13149
42.033981	136.623413
43.054413	247.915421
44.049324	671.373413
54.03389	440.604401
55.02919	11462.548828
55.054626	973.240601
56.049854	583.578247
68.049866	922.474426
70.065033	1985.046387
71.023819	1659.728271
78.033798	1654.963257
79.029091	4200.482422
79.039772	36.517166
79.054138	113.692711
80.025841	117.681267
80.049553	6254.737305
80.055885	98.594383
81.044868	1752.922485
82.040092	93.221405
83.024452	2676.334473
84.020653	85.723473
94.040588	117.552071
95.060188	8466.780273
95.069031	152.875961
95.07827	104.891113
96.043816	183.212952
96.080818	129.047928
97.039886	1044.133057
97.04702	217.697433
97.075928	971.47699
98.096069	1517.294067
98.104935	109.330658
100.050941	261.202606
101.034645	122.985245
105.045074	489.476898
106.039856	961.801331
106.054062	89.03553
107.058777	128.669769
108.055618	1011.78772
108.067177	51.031471
112.050606	276.274597
119.05986	385.781433
120.055298	1795.146973
121.076157	393.608215
122.041557	177.401566
122.048645	46.530849
122.05732	82.282211
122.07122	87292.390625
122.084549	646.898132
122.392441	67.796089
122.399391	37.881908
122.647255	54.406937
122.663651	23.546116
122.692169	42.060734
122.737343	36.000381
122.918991	15.937794
122.928261	25.741608
123.02314	85.458031
123.488464	79.28257
125.070808	10944.104492
128.045486	7088.770996
132.054504	288.240692
133.063446	1330.543457
136.086945	555.935181
140.04541	17089.988281
141.041779	304.53949
146.072342	157.891037
148.087128	12542.491211
150.102661	7849.315918
150.115906	62.567272
162.090424	375.027191
164.106598	213.526474
165.113892	91.762688
182.092697	11862.75293
219.161926	126.562744
225.135162	10955.449219
251.150299	471.760712
301.142426	168.367416
303.156342	515.766846
317.163757	86.705338
344.183014	83.07148
346.199066	11661.921875
346.212189	160.225861
346.231171	107.176651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224633
PEPMASS=433.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL18106114 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)Oc2c3nc(C)ccc3c(Br)cc2Br)cc1
INCHI=InChI=1S/C18H13Br2NO2/c1-10-3-6-12(7-4-10)18(22)23-17-15(20)9-14(19)13-8-5-11(2)21-16(13)17/h3-9H,1-2H3
INCHIAUX=NBWCRIRCUMRRFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224633
SCANS=13150
27.095644	82.0
35.790035	49.0
39.457474	102.0
65.037674	372.0
68.666718	129.0
89.037666	161.0
91.043617	115.0
91.054047	13908.375
91.061607	107.0
91.067596	11.0
91.102074	84.0
91.792961	23.0
91.937477	40.0
91.99086	87.0
92.216286	51.0
95.619522	23.0
96.387428	105.0
96.886124	83.0
105.604431	111.0
106.656136	11.0
109.064201	781.0
110.181885	54.0
110.275871	34.0
114.461235	107.0
114.935577	123.0
118.341515	95.0
118.473106	83.0
118.964249	24.0
119.048897	41677.0
119.061142	909.0
119.070236	117.0
119.097908	29.0
119.147614	23.0
119.217918	84.0
119.42894	11.0
119.513062	31.0
119.597206	37.0
119.622971	11.0
119.633278	53.0
119.679665	62.0
119.688255	27.0
119.720909	31.0
119.732941	55.0
119.744965	37.0
119.799973	24.0
119.841232	32.0
119.885941	21.0
120.130257	50.0
120.149193	45.0
120.240456	44.0
120.266289	70.0
120.290405	29.0
120.354149	23.0
120.4972	44.0
120.569626	47.0
120.923424	39.0
122.848106	20.0
1266.460083	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224634
PEPMASS=417.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elarofiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cnccc1
INCHI=InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)
INCHIAUX=ABNXKGFLZFSILK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224634
SCANS=13151
42.033695	41.139061
55.053036	33.972832
56.049156	99.123947
82.066109	34.613895
84.080849	547.397339
94.064384	17.466101
95.084961	51.102711
96.080818	29.76284
97.064606	17.363981
107.062523	35.2584
108.044113	101.050247
108.066895	45.577457
111.092667	48.58522
112.075378	296.248352
112.115524	45.114552
122.09716	429.424713
124.110573	20.055809
140.106598	628.193787
140.116943	22.058203
150.05513	69.215988
167.081604	506.301575
249.124222	15.59125
278.145447	11.827051
278.149841	1387.698975
279.143341	16.819757
400.217896	31.245352
417.251373	255.525436
417.267273	13.374105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224635
PEPMASS=449.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KXX3WL2K5P [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
INCHIAUX=NCPUFPHVKAPNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224635
SCANS=13152
65.038582	523.334229
68.979065	245.710449
79.053734	91.642563
109.010666	5561.636719
111.004364	101.24176
111.026733	75.364632
123.026642	713.272461
132.047653	132.696671
135.046265	363.481323
137.005463	23538.505859
137.018631	97.021332
138.037537	141.027206
139.00058	543.200195
139.021332	439.058441
149.006454	70.455467
149.021835	219.045441
151.0215	202.489471
155.015121	670.61908
166.032028	20262.826172
166.046188	138.988556
168.029175	383.273132
190.05101	178.897003
191.034821	320.080719
194.028839	348.290619
239.056137	102.271149
253.033661	548.552002
253.043854	127.299278
298.055603	207.57338
335.056519	198.139374
344.062592	115.855225
346.080994	52.908867
362.070862	146.552826
374.07074	530.366272
402.069458	149.578384
420.07489	1700.209473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224636
PEPMASS=471.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KXX3WL2K5P [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1c(OCC(=O)O)cc(C(=O)CNC(=O)c2cc3c(CCNC3)s2)cc1
INCHI=InChI=1S/C20H20N2O8S/c23-13(8-22-20(28)17-6-12-7-21-4-3-16(12)31-17)11-1-2-14(29-9-18(24)25)15(5-11)30-10-19(26)27/h1-2,5-6,21H,3-4,7-10H2,(H,22,28)(H,24,25)(H,26,27)
INCHIAUX=NCPUFPHVKAPNOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224636
SCANS=13153
356.912415	104.0
367.066132	118.0
413.079285	96.0
471.065155	68.0
471.085052	505.0
471.102661	63.0
473.095581	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224637
PEPMASS=341.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miridesap [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)
INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224637
SCANS=13154
55.054348	1560.457886
55.061115	98.064377
68.049507	72.35482
70.057335	40.128021
70.065117	11765.110352
70.073586	109.360153
70.959404	30.333897
83.049728	1198.593994
95.050583	64.453827
101.060226	163.35199
111.044464	201.104599
114.054947	838.13385
114.090286	33.209969
116.070877	2469.022461
129.054214	120.060539
152.105392	141.077484
180.097794	67.006927
182.11969	70.854233
184.096588	162.774872
198.112885	4115.279785
198.133942	28.40856
226.108292	895.077881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224638
PEPMASS=363.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Miridesap [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O
INCHI=InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)
INCHIAUX=HZLAWYIBLZNRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224638
SCANS=13155
70.066093	172.441147
169.046997	253.936401
248.08873	135.368073
266.099762	5539.649414
363.151947	2731.090088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224639
PEPMASS=333.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162023 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c2n1
INCHI=InChI=1S/C16H17FN4O3/c1-7-12(18)6-20(7)15-11(17)4-9-13(22)10(16(23)24)5-21(8-2-3-8)14(9)19-15/h4-5,7-8,12H,2-3,6,18H2,1H3,(H,23,24)
INCHIAUX=AUJKWLGOXRSXRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224639
SCANS=13156
39.023415	169.432541
41.038513	233.363098
43.041004	88.520012
44.050201	179.79187
56.049404	372.677856
56.057934	67.877533
67.054039	236.017136
70.064896	1507.434448
70.074738	47.613201
80.049385	14.10339
80.948769	66.524605
84.08149	119.583046
121.019836	132.41597
121.04435	12.75421
123.036797	209.132126
134.043045	46.884026
135.035141	99.648651
141.044617	50.880295
143.061661	264.112518
149.037079	40.86565
150.044205	198.218109
151.064972	14.595999
155.059311	42.71138
162.022507	63.535679
164.038162	64.133812
173.048859	122.507599
178.040314	53.357178
178.048248	56.966125
178.078461	215.95047
184.048325	17.643301
189.011795	69.180229
190.078873	96.832802
202.05098	31.426332
204.056641	66.925835
205.040115	62.423996
206.034805	579.354919
212.04512	68.912437
216.05687	31.107141
218.035507	434.510437
220.090591	13.918044
230.035309	51.447891
232.052567	766.284363
232.083755	22.03133
232.088821	92.542305
241.041092	125.815971
244.090805	51.503464
246.067261	2965.853027
254.076111	114.085907
254.083389	49.81863
258.068146	1442.165039
272.082092	1192.393555
295.118683	418.027496
315.125	14407.693359
333.135132	822.865601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224640
PEPMASS=404.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-131112 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3n2)C1
INCHI=InChI=1S/C19H22FN5O4/c1-9(21)18(27)22-10-4-5-24(7-10)17-14(20)6-12-15(26)13(19(28)29)8-25(11-2-3-11)16(12)23-17/h6,8-11H,2-5,7,21H2,1H3,(H,22,27)(H,28,29)
INCHIAUX=ZVZRDFTXNAZBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224640
SCANS=13157
44.049892	695.915955
56.049702	104.988335
68.049065	690.653198
70.065369	312.559021
84.08078	3448.925537
85.075401	69.405647
94.064453	538.342896
97.050873	80.424484
99.092163	107.424149
111.091797	972.989258
122.060265	245.250259
139.085846	127.921265
148.044525	112.022141
162.021988	110.243835
174.057297	22.136927
180.05925	76.897652
182.068512	61.278431
190.017395	42.745296
201.070587	1296.411743
206.03598	1021.066345
218.034805	217.33287
229.063263	1172.427368
230.037247	498.66748
232.050186	44.056343
237.053268	85.76297
241.041809	489.4198
243.045441	91.936134
246.092606	59.39748
253.070648	82.768661
256.050781	1177.53186
257.059174	1993.880859
275.093567	678.995544
285.077637	157.220566
298.098297	187.352005
303.088745	571.553162
315.125946	268.946259
316.104218	78.409691
317.131409	122.345024
325.109161	223.799149
341.141235	421.260376
343.122864	287.483002
386.143158	101.89119
386.162872	39954.664062
386.361084	48.005173
387.094482	62.702503
387.147339	193.85965
387.1922	193.234207
387.34137	50.465126
389.193481	13.856222
404.172485	3434.01709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224641
PEPMASS=383.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR-150106 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccncc4c3)CC2)c1
INCHI=InChI=1S/C23H21F3N2/c24-23(25,26)22-3-1-2-20(15-22)19-8-12-28(13-9-19)11-7-17-4-5-18-6-10-27-16-21(18)14-17/h1-6,8,10,14-16H,7,9,11-13H2
INCHIAUX=ZXXHOPNSTZKWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224641
SCANS=13158
128.048737	167.178619
128.060684	156.791107
144.081253	90.176468
154.065079	200.916306
156.08075	18052.023438
156.093216	153.226364
156.107315	63.832478
157.261337	20.560192
157.589981	11.101138
168.083191	123.370651
185.107788	2779.304932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224643
PEPMASS=501.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Simotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCN2CC3(CC3)C3(C2)OCCO3)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1
INCHI=InChI=1S/C25H26ClFN4O4/c1-32-21-12-20-17(23(29-15-28-20)30-16-2-3-19(27)18(26)10-16)11-22(21)33-7-6-31-13-24(4-5-24)25(14-31)34-8-9-35-25/h2-3,10-12,15H,4-9,13-14H2,1H3,(H,28,29,30)
INCHIAUX=OXWUWXCJDBRCCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224643
SCANS=13160
44.049858	60.724163
55.054535	70.007988
56.049919	1569.403687
56.062408	80.412682
67.05545	76.313271
68.048607	76.426529
73.028252	75.010292
80.049728	71.967728
81.068924	54.720051
95.049782	268.383636
97.064423	90.274216
109.065887	177.150909
110.059448	28.669775
110.096016	162.516342
111.080597	123.997017
125.060516	137.856842
138.090881	223.109146
139.073181	121.375259
153.092377	79.906364
154.086029	205.074478
182.117691	5319.437012
182.131866	79.761093
320.059143	202.145554
439.128693	73.862152
501.168365	319.16571
503.173065	36.998341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224644
PEPMASS=392.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2H-Isoindole-2-acetamide, 1,3-dihydro-1,3-dioxo-N-[1-(2-phenylethyl)-4-piperidinyl]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CN1C(=O)c2ccccc2C1=O)NC1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C23H25N3O3/c27-21(16-26-22(28)19-8-4-5-9-20(19)23(26)29)24-18-11-14-25(15-12-18)13-10-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,24,27)
INCHIAUX=ZOZUIKBHFLUDMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224644
SCANS=13161
41.039196	89.041382
51.022461	176.064362
53.038708	57.39566
55.054176	1631.599976
56.04969	547.221191
67.054306	615.2948
69.070206	403.999359
77.038475	2089.250244
77.05069	59.327625
79.054283	5190.550781
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82.064232	117.910049
84.080841	1659.497192
85.063812	62.16251
91.054451	663.724976
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97.089165	147.620758
103.053986	3275.588379
104.87677	54.750648
104.900284	52.938011
104.914764	24.307791
104.997948	12.157496
105.008759	24.357626
105.018105	14.377903
105.027405	49.328888
105.04464	202.039932
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105.060722	117.980408
105.070206	108174.710938
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105.367332	270.363464
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118.066856	61.536461
119.087578	199.336502
120.080124	531.278503
129.068039	109.260132
130.065338	187.542267
131.073334	138.314011
132.080719	565.351013
133.029648	263.33963
134.095795	1511.857056
134.10405	72.535095
144.080536	47.973293
146.096497	1883.91272
159.117081	62.283978
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160.049149	142.236969
160.111725	787.996277
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186.128677	1422.890259
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188.034393	189.781601
188.124557	85.838661
188.143753	35042.082031
188.159912	198.583542
188.305115	22.633171
188.456451	36.900372
188.855545	22.862047
188.944107	16.793617
189.227997	15.822182
189.293045	24.00528
205.171585	108.641663
257.09079	284.855255
271.1091	740.067627
288.132507	67.3862
300.135284	239.960236
392.196747	14364.140625
392.222412	166.388458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224645
PEPMASS=495.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DY-9760E free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1
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INCHIAUX=KSWPGVNFLOBEBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224645
SCANS=13162
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70.071953	100.704422
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285.13327	472.818512
415.18866	663.575806
495.225769	1283.183594
496.210999	133.319626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224646
PEPMASS=517.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DY-9760E free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)c(CCN1CCN(c3c(C)c(Cl)ccc3)CC1)nn2Cc1cnc[nH]1
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INCHIAUX=KSWPGVNFLOBEBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224646
SCANS=13163
78.408501	11.0
438.797058	11.0
517.210083	474.895844
518.22583	110.0
985.215759	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224647
PEPMASS=432.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-44643 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc[n+]([O-])cc1)N1CCC(=C2c3c(cc(Cl)cc3)CCc3c2nccc3)CC1
INCHI=InChI=1S/C25H22ClN3O2/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-27-24(18)23(22)17-7-12-28(13-8-17)25(30)19-9-14-29(31)15-10-19/h1-2,5-6,9-11,14-16H,3-4,7-8,12-13H2
INCHIAUX=GKSHSRPPQWZQCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224647
SCANS=13164
39.023769	443.275116
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53.00478	65.390907
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380.175873	88.969116
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415.143982	8162.522949
415.165253	96.316124
415.181305	42.763245
432.147491	15428.251953
433.445648	24.111679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224648
PEPMASS=319.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VSN-16 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SVYRYFAUQHVGAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224648
SCANS=13165
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256.136261	792.651123
262.14209	358.645081
274.146576	123.579865
301.190826	705.616455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224649
PEPMASS=485.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofigatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
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INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224649
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382.252472	88.818054
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409.282532	209.096924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224650
PEPMASS=507.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofigatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC(C)C
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INCHIAUX=MNMZVSQUWOILCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224650
SCANS=13167
81.01899	47.421738
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507.298126	1021.447876
507.302734	105.405487
507.323212	38.977772
508.302429	75.708733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224651
PEPMASS=533.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)
INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224651
SCANS=13168
207.092728	209.351669
256.092377	59.152462
299.14505	435.905701
476.219482	384.838531
490.219574	292.713104
505.233063	837.500427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224652
PEPMASS=511.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL288246 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc2c(c(=O)n(CC(=O)N(C)C)cc2)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C28H30N8O2/c1-4-5-10-24-29-23-15-16-35(18-25(37)34(2)3)28(38)26(23)36(24)17-19-11-13-20(14-12-19)21-8-6-7-9-22(21)27-30-32-33-31-27/h6-9,11-16H,4-5,10,17-18H2,1-3H3,(H,30,31,32,33)
INCHIAUX=CQVJTTOZTTVVBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224652
SCANS=13169
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440.981964	16.463089
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468.246216	150.107727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224653
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL332082 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224653
SCANS=13170
436.200806	118.098137
436.208862	265.799011
437.220245	31.221298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224654
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL332082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)OC)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
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INCHIAUX=YVKYTIURMVOWPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224654
SCANS=13171
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224655
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162729 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
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INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224655
SCANS=13172
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250.053818	31.220919
376.153412	21.706436
474.174164	308.456116
475.159973	36.169647
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224657
PEPMASS=452.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162729 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1c(F)cccc1F
INCHI=InChI=1S/C24H23F2N5O2/c1-27-22(32)20(30-23(33)21-18(25)7-4-8-19(21)26)9-3-6-16-10-12-17(13-11-16)31(2)24-28-14-5-15-29-24/h3-8,10-15,20H,9H2,1-2H3,(H,27,32)(H,30,33)
INCHIAUX=MFMLQDBXOSNSDU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224657
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224658
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SEQ=*..*
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INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224658
SCANS=13175
38.96331	448.126343
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224660
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OFFRUDHWYCXIJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224660
SCANS=13177
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399.185577	85.065971
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417.192108	668.584595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224661
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UYQWOBJMKIHGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224661
SCANS=13178
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271.142914	862.870544
283.144012	3189.805176
329.173431	240.20343
347.105682	3903.053467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224662
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016224662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224662
SCANS=13179
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224663
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224663
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224664
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COLLISION_ENERGY=N/A
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287.058563	69.111725
324.096558	47.25478
324.108368	60.365871
342.110413	132.847794
545.34729	50.25013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224665
PEPMASS=505.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224665
SCANS=13182
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431.106445	306.55722
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463.091766	1897.800903
505.042542	29.582533
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505.140808	23086.605469
505.168884	184.724716
505.229279	51.165066
507.170929	81.870483
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224666
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ondansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224666
SCANS=13183
42.034126	1253.019531
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184.125381	160.40654
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186.297775	14.693856
197.082657	150.891235
212.107193	4040.453857
294.160156	3278.370605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224667
PEPMASS=500.945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TH-9402 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)c(Br)c-2oc2c1ccc(N)c2Br
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INCHIAUX=QDBPSMVYZMGGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224667
SCANS=13184
36.17522	11.0
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134.427017	11.0
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773.828247	38.0
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920.080872	86.0
998.569153	11.0
1054.215332	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224668
PEPMASS=541.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5596 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224668
SCANS=13185
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485.034271	5747.874512
487.030792	9913.084961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224669
PEPMASS=289.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenglutarimide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BFMBKRQFMIILCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224669
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290.38327	40.22382
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224670
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PKWZWSXSCKVUJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224670
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224674
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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442.128204	214.936615
442.266968	30.0
443.327881	72.0
443.903473	50.0
445.208221	31.0
445.635803	31.0
454.589203	55.0
457.954132	144.0
458.098694	89.0
458.126007	1988.832886
459.154816	88.0
459.171661	85.0
459.956146	31.0
460.053833	43.0
475.154236	5648.575195
475.176819	171.623535
476.112305	31.0
476.424225	38.0
478.933502	29.0
684.231018	133.0
703.726379	110.0
728.841003	85.0
793.65802	44.0
862.941956	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224677
PEPMASS=297.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eslicarbazepine acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
INCHI=InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)
INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224677
SCANS=13194
43.017899	217.803726
91.054085	470.576813
117.057899	28.450096
152.061691	577.200317
165.070267	1638.844849
166.065933	312.717865
177.072998	126.491371
179.072678	1908.711426
191.074982	934.656372
192.080765	9087.916992
193.117081	72.596481
194.081329	82.917763
194.096436	33954.175781
194.896667	11.744051
195.211731	15.618009
220.076416	491.652283
237.101379	1984.075317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224678
PEPMASS=319.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eslicarbazepine acetate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
INCHI=InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)
INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224678
SCANS=13195
123.080315	60.072594
192.081482	445.012207
194.096161	1814.037476
237.102997	513.409241
259.08432	361.234253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224679
PEPMASS=393.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=betamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
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INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224679
SCANS=13196
41.038742	108.235268
43.018814	348.150177
53.037807	69.063194
55.017967	156.804077
55.054344	292.718719
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75.043945	103.307854
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79.053734	372.993683
81.069427	280.754578
83.048141	167.858841
85.063965	85.268837
91.054268	1173.036621
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95.04995	82.475685
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103.053467	171.336014
105.069992	1751.151978
107.04895	200.689148
107.085327	1305.816895
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111.079994	102.884163
115.038635	78.655144
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117.069588	480.452423
119.085564	1498.58252
121.064613	3213.14209
121.101234	571.13208
123.079903	492.510986
125.06147	102.236412
125.097298	146.685745
128.062393	390.216614
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131.085709	411.259003
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133.100693	457.900055
135.080307	1113.040039
137.059586	128.285721
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143.08522	650.113831
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149.097	228.240005
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153.071976	57.329849
153.092224	225.010788
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163.111649	90.898827
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167.084518	71.201584
169.064423	60.097942
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183.07785	202.584396
183.118408	100.118958
185.096313	908.007568
187.074783	355.289246
187.110138	74.568367
187.114761	119.405289
192.094696	35.384823
195.082916	71.804634
196.088959	163.870667
197.096527	510.724548
199.075012	67.883858
199.111359	255.546173
201.127609	80.280342
203.085327	81.37159
203.107315	72.139877
206.105988	69.986542
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213.127487	422.97348
215.103912	230.781464
215.111252	103.1959
219.115753	133.01973
221.097015	173.491928
221.132584	65.679878
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225.128159	195.666092
227.105225	64.943886
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234.103012	71.480896
235.111206	311.404327
235.145706	118.373192
237.127747	1026.286011
237.164474	75.082291
238.134903	143.392685
239.107819	116.462097
239.142838	842.985718
241.121307	68.479973
243.114502	37.14045
248.118683	74.268883
249.128342	253.579025
249.165451	92.037209
251.143509	250.875107
253.120239	108.529442
259.113007	61.956898
261.127411	178.610367
261.168671	73.093742
262.137329	239.017426
263.142975	589.318542
267.137299	167.263672
267.170929	95.474617
274.135162	65.028206
275.141907	153.629807
277.12677	92.747971
277.157806	684.583313
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286.135223	64.290474
289.159271	258.054321
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291.17334	350.890106
293.154633	67.121521
295.13443	75.181244
295.166656	239.806717
295.176849	81.230453
297.181641	111.470222
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301.159454	221.188858
306.161682	94.05619
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309.184296	229.520935
319.167114	189.984634
319.172211	93.163994
322.152313	89.401108
337.180206	142.380157
355.17749	54.467857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224680
PEPMASS=450.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glisoxepide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1
INCHI=InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)
INCHIAUX=ZKUDBRCEOBOWLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224680
SCANS=13197
43.017776	43.385548
57.058437	106.006912
68.049622	348.86673
70.065735	302.218292
82.063568	104.696075
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121.067184	42.875107
130.064438	136.318481
141.101791	283.734772
141.108215	74.462051
148.077667	35.830235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224682
PEPMASS=428.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC331 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H26FN3O4/c24-20-14-18(7-8-21(20)26-10-12-30-13-11-26)27-16-19(31-23(27)29)15-25-22(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,19H,6,9-13,15-16H2,(H,25,28)
INCHIAUX=KLSWEPWXTWWTDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224682
SCANS=13199
43.017776	26.745743
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428.198242	2145.685791
429.210022	97.43145
429.218506	49.526234
429.224182	61.27607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224684
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-95962 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TXYZHYRYRRNVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224684
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297.123016	4261.980469
298.111481	53.686653
298.346588	29.47311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224685
PEPMASS=477.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=445295-04-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O
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INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224685
SCANS=13202
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241.95755	11.0
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361.190735	55.0
376.083649	26.0
401.137512	48.0
403.210022	107.0
404.137756	31.0
405.933136	21.0
478.102051	95.0
478.115784	89.0
478.249756	41.0
898.626221	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224686
PEPMASS=455.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=445295-04-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224686
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224687
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KWUFTKVMXUYTBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224687
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224688
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224688
SCANS=13205
42.032871	625.327698
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212.106583	1935.643433
294.159424	1315.514526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224689
PEPMASS=406.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=imidapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KLZWOWYOHUKJIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224689
SCANS=13206
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280.151459	58.840923
332.160431	4457.683105
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406.194427	203.218872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224690
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-95962 [M+H]+
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INCHIAUX=TXYZHYRYRRNVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224690
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297.123657	3684.167725
311.137909	229.089584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224691
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224691
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224692
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224692
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289.191162	1892.922119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224693
PEPMASS=338.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pafenolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
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INCHIAUX=PKWZWSXSCKVUJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224693
SCANS=13210
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220.097961	85.056007
223.151566	77.137527
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279.082581	51.941357
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279.191162	183.479767
280.132568	32.958782
280.144684	22.087879
280.895935	23.982
296.200317	142.736893
338.244568	3782.229004
339.253571	262.024292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224694
PEPMASS=369.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cutamesine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1
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INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224694
SCANS=13211
42.03273	653.272278
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162.125595	598.751587
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165.10054	81.942711
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202.146713	119.015831
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217.169586	12184.399414
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248.155716	71.670837
252.172699	87.722252
367.236542	81.255455
367.241791	205.832596
369.253326	9656.417969
369.282318	59.847916
370.243408	69.207855
370.284149	37.448742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224695
PEPMASS=587.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-372662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1
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INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224695
SCANS=13212
65.037575	43.090485
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355.165375	2756.005371
355.184082	40.922401
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587.286133	318.837067
588.299377	18.775047
609.269104	119.365601
610.26001	15.664867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224696
PEPMASS=609.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-372662 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1
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INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224696
SCANS=13213
487.196716	59.176624
565.278076	724.737366
610.27356	723.216125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224698
PEPMASS=475.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL37251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
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INCHIAUX=APFKCRTWNKCURW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224698
SCANS=13215
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475.155518	9222.740234
477.138519	84.07457
477.151489	399.920837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224699
PEPMASS=335.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eslicarbazepine acetate [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21
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INCHIAUX=QIALRBLEEWJACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224699
SCANS=13216
38.961708	165.782806
101.949211	1481.847534
179.964279	796.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224700
PEPMASS=500.945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TH-9402 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)c(Br)c-2oc2c1ccc(N)c2Br
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INCHIAUX=QDBPSMVYZMGGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224700
SCANS=13217
80.947594	68.0
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502.935547	189.22551
502.951019	197.759216
503.043335	53.0
504.922638	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224701
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=betamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224701
SCANS=13218
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325.178589	38.966782
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355.192322	107.992775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224702
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224702
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428.185272	17.523729
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429.205597	82.451263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224704
PEPMASS=455.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224704
SCANS=13221
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259.072754	63.324486
271.071259	27.259449
455.218323	13.798907
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224705
PEPMASS=477.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=445295-04-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O
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INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224705
SCANS=13222
80.947968	43.598488
101.00296	48.555138
281.054993	26.082632
405.087708	40.712265
477.109161	75.133873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224706
PEPMASS=491.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apyramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1
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INCHIAUX=KWUFTKVMXUYTBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224706
SCANS=13223
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314.069916	110.304504
489.348419	76.244003
490.326263	93.409431
490.341827	119.157097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224707
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ondansetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
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INCHIAUX=FELGMEQIXOGIFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224707
SCANS=13224
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224708
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZK-95962 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TXYZHYRYRRNVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224708
SCANS=13225
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224709
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=IDUFEEHNNASCMH-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224709
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224710
PEPMASS=289.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phenglutarimide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCC1(c2ccccc2)CCC(=O)NC1=O
INCHI=InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)
INCHIAUX=BFMBKRQFMIILCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224710
SCANS=13227
44.013371	152.313293
44.050117	205.681076
55.017868	6929.114258
55.023048	111.415062
67.054482	484.334137
74.096184	1787.540161
77.039322	433.18988
79.052155	101.070511
82.02874	314.396637
86.095963	129.603363
91.054153	4643.989258
98.059402	339.015228
103.054611	693.634644
104.049683	209.177078
105.032501	826.390991
105.06929	1618.860596
106.075012	96.362984
115.054565	3325.257324
116.049622	615.18988
117.069672	15610.376953
117.080864	153.242783
118.041611	367.642639
127.053734	1185.382202
128.061417	2400.471924
129.070267	2783.836914
129.084915	80.153839
130.085449	136.433502
131.0504	358.047272
131.085327	6688.208008
131.098831	133.605774
132.080475	3366.738525
141.069992	159.22435
142.064163	1431.107178
143.048904	1123.83606
143.0858	2866.82373
144.081665	464.579315
145.064743	2746.097168
145.101379	1727.723267
153.069397	505.613525
155.059357	258.919067
155.073517	111.394234
155.085754	321.949493
157.067978	287.399017
160.075562	13468.645508
160.135941	33.877407
161.094391	188.944702
169.067215	89.767632
170.059235	268.764404
170.09494	449.652222
171.080902	3023.997314
173.095993	1145.372925
181.067429	135.033646
186.091263	617.614563
188.070465	9851.106445
188.107727	707.311707
188.798569	60.493591
189.064255	208.610184
198.091248	791.818054
199.073318	269.512024
216.083832	89.315697
216.102036	43054.523438
216.119705	213.122589
217.317963	40.271637
217.923386	21.898239
289.192444	1620.88916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224712
PEPMASS=338.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pafenolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1ccc(CCNC(=O)NC(C)C)cc1
INCHI=InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
INCHIAUX=PKWZWSXSCKVUJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224712
SCANS=13229
39.023411	358.299133
41.038803	1115.852539
43.018734	586.739685
43.05452	1257.145508
44.013634	199.682541
44.049156	238.846024
56.049728	13126.71582
56.055855	250.581528
57.033062	103.148827
58.065449	2237.82251
60.08091	2399.262695
70.06588	167.720673
72.080826	6378.020996
72.092773	25.816715
74.060287	17194.515625
77.038857	996.29541
79.054886	484.996338
84.080971	798.735352
91.054123	3397.866943
93.070145	2074.784668
93.077835	83.927422
95.049644	188.659088
98.096138	4727.279297
100.112328	1324.413452
103.054047	2556.473389
105.046135	124.961876
105.069809	2760.496338
107.048622	154.598969
116.062225	276.370239
116.10701	21339.03125
116.120255	243.397369
117.054764	171.513916
117.068108	612.140869
118.064995	1391.474976
119.047523	199.927414
119.085716	476.236786
120.08078	754.189819
121.064735	13567.642578
121.613068	23.110704
129.070389	391.865112
130.063492	119.736801
131.059677	249.379745
131.085114	1029.074707
133.064484	2500.858398
141.068939	439.822571
144.056442	882.021912
147.080353	1629.440552
148.075958	575.587769
159.080276	6053.513184
174.066879	259.390625
174.091873	178.97287
176.070663	1222.135254
176.107132	1704.865723
177.091171	927.583618
190.086807	315.616852
194.117676	2266.149658
202.08667	3487.277832
211.146713	477.820374
218.153397	671.46991
219.112518	404.349487
219.120651	105.038368
223.14534	218.232407
235.181305	133.491928
236.16507	325.307861
237.123611	3973.209473
249.155716	135.870972
253.19165	10049.671875
261.159912	1218.947021
279.170166	18350.109375
279.191742	181.361176
296.196777	99.355576
338.244232	3178.114746
338.262695	241.713074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224713
PEPMASS=369.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cutamesine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN2CCN(CCCc3ccccc3)CC2)cc1
INCHI=InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3
INCHIAUX=UVSWWUWQVAQPJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224713
SCANS=13230
42.034355	536.147888
45.033997	215.040894
56.048965	230.83963
57.034103	114.943794
58.065052	660.799683
65.038818	123.698357
69.057365	130.566437
70.065193	7747.022949
70.07251	60.675198
71.06881	22.953503
72.081459	210.734299
77.038918	1629.837036
79.054268	3474.165527
79.061836	244.779892
81.070366	48.643177
82.064735	251.894348
83.06012	109.339081
84.076233	26.865808
85.07547	79.895264
90.046112	385.364014
91.054367	4294.286133
91.559059	13.254205
92.060455	247.770691
93.06942	274.726593
94.042244	168.571182
94.064339	55.346672
97.076447	548.951477
97.087639	131.852707
98.084038	1481.427124
103.054436	3331.748291
103.062851	119.661102
104.070381	73.138474
105.03241	115.500755
105.039497	16.511177
105.050224	82.616653
105.069817	6404.858398
105.078613	81.340317
107.049362	1572.139771
107.084084	81.382507
109.065231	140.548172
111.091141	232.529053
113.107544	519.965881
115.054779	109.004295
117.070091	256.165192
118.041313	1223.755737
118.049866	76.268951
120.05687	1762.155518
120.067184	75.639992
121.064728	2919.523682
122.080421	77.53363
123.045967	106.184875
124.052193	105.600105
125.106468	67.95829
131.048843	417.84613
133.02977	58.35751
133.064789	2771.870605
133.076599	119.623367
134.072754	3957.182373
134.080444	283.671875
135.044205	3538.328369
135.061768	71.598038
135.080917	1204.558838
135.088425	67.31749
137.060654	36.226288
137.097794	157.160568
139.068176	26.69709
149.058731	588.864807
150.067795	12189.621094
150.07547	154.62738
150.080673	93.321617
152.053452	13.815522
160.112671	101.860771
162.092377	17.455416
162.127609	275.929993
164.498169	20.130743
165.041077	37.429478
165.090988	29466.216797
165.104111	232.752991
165.110474	140.404831
165.464462	12.169971
165.92601	22.156904
166.135345	15.356135
166.509354	16.167778
166.738876	14.01185
167.480652	40.377289
174.12941	325.511749
179.110519	114.154259
202.147781	138.37236
203.151306	107.557915
205.170227	464.830414
208.133026	117.102119
209.129974	49.004745
215.153595	97.681709
217.159943	30.645336
217.169586	9328.237305
217.188202	45.697857
220.136551	65.824524
249.155533	66.254593
367.236481	144.358688
369.231964	44.221127
369.253998	8075.959473
370.171143	28.311531
370.248291	13.45895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224714
PEPMASS=587.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-372662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1
INCHI=InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3
INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224714
SCANS=13231
53.039452	59.449802
55.055046	72.787498
56.049133	24.761215
80.050522	46.31369
82.064842	201.927078
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93.035652	93.626022
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104.049469	20.996904
105.057106	166.209335
119.060204	37.323513
120.044655	18.677551
122.05999	16913.982422
122.067093	18.285568
122.07235	369.44751
122.082161	19.50038
123.056145	36.384209
124.075783	351.545776
124.084389	64.514236
131.06015	177.403
132.079498	56.136566
133.078659	118.796448
134.060074	72.863182
134.084534	142.109055
136.075058	329.32019
138.091736	427.522003
145.076111	160.219421
146.094482	49.701305
147.091476	1056.002563
147.10553	30.223953
151.039322	830.364624
163.088226	122.007896
173.107651	107.073906
187.122498	433.246552
188.122238	40.352417
188.131439	479.193939
188.140091	12.554224
189.140198	72.372147
204.979645	55.626179
205.006134	30.886009
205.091766	23.799423
205.112991	32.382015
205.133545	28641.103516
205.149109	184.227463
205.166321	12.188342
206.00264	18.737217
206.119202	24.825851
206.129105	416.950745
206.159164	26.49803
206.385773	19.542643
206.54718	15.079753
206.565414	41.573078
206.684891	30.643841
232.099533	184.84053
355.166229	3950.802246
355.223083	22.529083
464.220001	62.016613
465.219879	94.640694
466.229095	25.86879
587.28302	368.05191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224715
PEPMASS=609.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-372662 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)ccc(OC2CCN(Cc3c(C)[n+]([O-])ccc3)CC2)c1
INCHI=InChI=1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3
INCHIAUX=SKWSXDUHUVMPBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224715
SCANS=13232
227.116882	62.0
399.043304	11.0
442.208618	22.0
444.218994	182.0
444.404388	33.0
486.198944	136.0
486.214386	85.0
488.003021	42.0
544.91864	56.0
565.276062	827.406677
565.307129	82.0
609.237793	104.705299
609.268005	1729.957886
610.308655	186.0
610.55603	49.0
613.050049	27.0
955.50946	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224716
PEPMASS=406.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=imidapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O
INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)
INCHIAUX=KLZWOWYOHUKJIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224716
SCANS=13233
44.050037	808.55011
45.033676	598.854736
55.017994	3909.640137
55.025307	43.463799
56.049786	3932.025879
65.039108	153.013535
68.048958	94.122734
70.066391	37.537643
73.06485	1019.905334
73.076057	240.560699
74.025238	65.102669
84.044098	77.401253
91.054008	15456.201172
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96.043892	77.580116
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99.055122	7447.95459
99.063553	30.66316
99.125542	16.137897
102.054619	2748.4104
105.069626	160.153702
111.055229	189.584198
115.054398	232.176529
117.070007	15305.423828
117.081635	195.347366
118.098312	13.732687
119.084885	58.453091
127.08786	72.035927
128.062408	74.164238
130.086227	4513.638672
130.105164	53.405445
133.913986	34.634575
134.096313	2662.027588
134.10817	46.164368
138.075989	49.451622
143.085907	167.400116
144.080292	143.130676
145.060913	9512.568359
146.058029	88.700653
146.074036	44.110992
153.066757	293.226318
156.153015	26.256079
157.060974	422.504303
158.082504	69.493004
160.112366	6198.692383
160.123367	28.60289
160.129913	21.527643
162.127213	19.840343
170.093231	43.775524
171.102234	71.136879
173.054794	118.402161
179.107147	48.172329
188.10733	1311.947632
199.056229	48.918835
199.071365	6962.978516
199.084259	94.698807
206.116959	917.77002
206.121536	14.998144
206.153702	48.953358
207.114822	51.704121
234.149536	11087.944336
234.168716	103.093857
235.139145	73.866661
235.662369	18.484215
261.124329	526.073547
262.140411	80.752342
270.15976	59.934193
314.148438	37.492935
332.147278	110.849167
332.160614	6159.125488
332.180145	91.300926
333.481995	26.032562
406.194672	359.663971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224717
PEPMASS=428.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=imidapril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O
INCHI=InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)
INCHIAUX=KLZWOWYOHUKJIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224717
SCANS=13234
91.054749	93.791382
117.069901	125.673065
130.086792	93.870499
161.115067	52.162224
167.043625	190.421509
234.147293	188.628738
256.131226	357.919098
284.125488	163.742355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224719
PEPMASS=475.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL37251 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
INCHI=InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
INCHIAUX=APFKCRTWNKCURW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224719
SCANS=13236
42.036694	112.093338
102.033112	112.947487
109.037613	73.511185
114.032822	641.426941
115.054451	200.595566
116.048851	675.039734
119.060097	406.602081
120.058144	73.547768
129.02179	36.547043
129.044983	78.618271
141.044189	678.748718
141.071732	203.839935
142.051666	171.354675
143.060181	709.741516
152.061752	120.327736
155.060364	427.89328
157.076981	218.236725
166.059677	52.00325
166.065567	311.160614
169.039551	586.266113
169.06221	124.91581
181.065613	90.994652
182.060242	143.927307
182.072205	108.691658
184.087051	8537.786133
187.019943	149.704742
201.112335	199.969421
210.066467	12634.012695
210.080383	134.02301
214.031891	463.181854
215.074524	65.877182
227.093567	572.342224
230.028244	618.229065
232.042694	128.244812
258.021515	734.478271
267.094391	74.852852
322.071716	81.310738
359.127258	172.100418
377.139862	824.461609
392.13147	187.118927
406.092896	103.633865
423.089203	155.955307
440.113129	174.317413
441.077728	145.809326
441.102448	26065.408203
441.125641	234.62442
442.310638	22.36982
442.480713	13.253079
443.099182	382.4104
443.173157	14.663215
444.505798	25.567087
458.127533	3332.853271
458.143829	47.741314
459.135468	715.805603
475.154999	9552.688477
477.146576	75.12986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224720
PEPMASS=393.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=betamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224720
SCANS=13237
43.017944	179.748367
55.054653	90.929871
57.033501	31.614872
67.05442	293.059052
69.069496	55.654526
77.038132	125.394112
79.054016	417.163696
81.032364	54.479561
83.047691	90.979187
91.054054	326.312286
93.070175	302.346008
95.048386	42.56004
95.084778	193.759644
97.029259	34.146217
97.065407	140.094315
105.069908	361.131561
107.085175	350.42276
109.100525	273.496735
117.070305	88.782219
119.084602	381.29776
121.064651	1162.481445
121.081589	75.521385
121.099854	77.05513
123.080612	158.103027
125.059258	138.150116
128.061691	249.668518
128.067337	63.923809
131.085724	223.631393
132.054886	98.93914
133.102234	93.340759
135.080902	394.847534
137.097565	137.229233
142.074646	66.536438
143.086761	112.136253
144.057556	36.66993
145.065918	211.501862
145.101486	82.837883
147.080185	1273.170654
147.119614	49.352333
149.094528	200.714706
151.075089	66.443596
153.091446	29.430252
155.085342	107.919907
157.063629	76.288803
159.082016	257.820618
161.096344	156.066757
169.099106	30.600506
171.080795	240.738602
173.09494	325.340698
179.083221	80.973938
181.062668	29.78931
184.08577	101.720184
187.110443	113.673813
191.083115	62.188816
196.085938	24.91486
197.096313	260.722748
199.110382	163.503403
209.096252	207.28569
211.111679	379.150909
215.107544	147.593628
221.094681	56.508812
223.108749	178.609787
227.141968	64.212486
229.124039	45.643826
233.131104	61.97224
235.107452	134.435318
237.127319	381.206055
239.141098	289.108032
246.138748	51.371464
249.128952	58.472664
251.141327	83.696556
253.124054	79.646393
253.157303	173.334702
261.128693	127.813293
263.141724	168.078842
276.150024	182.484985
278.167969	161.880264
279.174988	404.480621
283.138062	37.530697
289.157684	46.932098
291.173615	182.07222
293.151733	48.216183
295.171112	137.239288
301.157684	90.225388
308.172546	53.343605
319.171112	129.603226
321.173798	31.685202
337.17865	64.868629
355.192566	39.99353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224721
PEPMASS=428.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC331 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccccc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H26FN3O4/c24-20-14-18(7-8-21(20)26-10-12-30-13-11-26)27-16-19(31-23(27)29)15-25-22(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,19H,6,9-13,15-16H2,(H,25,28)
INCHIAUX=KLSWEPWXTWWTDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224721
SCANS=13238
56.049595	821.571167
72.0448	36.496716
77.039551	14.642501
79.054115	60.861172
91.05378	633.871094
105.06945	1570.118042
115.053329	68.677177
124.055679	91.795059
130.080765	34.906761
131.062454	37.305183
133.065384	55.019558
135.048126	152.78363
135.059601	21.507795
136.056976	241.989182
137.051514	111.34771
137.066711	46.398983
138.068588	27.08655
146.038162	31.826448
148.055923	526.84552
149.050491	36.700417
149.064255	194.381363
151.049606	20.297796
151.065704	290.885651
153.082611	97.13195
156.069305	36.350651
162.071365	177.798843
163.06749	229.091568
164.088089	21.320072
165.082031	174.9823
167.094193	36.899525
169.074692	82.313072
172.056046	16.093815
174.058929	76.207352
174.092392	69.45649
175.081589	13.203877
176.069397	22.879318
177.082504	52.639961
181.077744	13.544386
181.083481	24.773621
181.08905	81.127953
185.110901	58.225353
189.08194	292.868713
189.11467	11.98606
191.092728	25.373339
191.098953	187.831696
191.120697	14.867202
195.092865	646.579895
196.092911	19.313208
197.074005	56.417198
209.10939	266.470825
215.115128	102.324249
215.12175	36.941597
223.123871	132.726822
235.124451	1127.279297
241.0923	33.500164
241.098358	300.915344
250.09935	87.429237
252.114502	38.634827
252.14827	48.400913
253.117355	74.20932
278.12558	33.357159
296.140472	1368.792358
297.133118	19.179106
297.147369	135.574692
312.152191	42.643108
334.185059	24.686148
384.207733	48.637581
384.212219	60.822083
385.208069	59.634537
428.198151	735.480652
429.196167	26.72443
429.223145	14.319428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224724
PEPMASS=477.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=445295-04-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O
INCHI=InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224724
SCANS=13241
80.948792	33.701992
82.945854	40.187664
405.085388	77.907425
457.100433	26.420687
477.092529	20.864706
477.105377	148.867615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224725
PEPMASS=455.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=445295-04-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc(F)c(CNC(=O)c2c(Oc3cc4c(cc3)OCO4)nccc2)cc1)C(=O)O
INCHI=InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=CNIGFESSDPOCKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224725
SCANS=13242
97.04451	28.190161
125.039696	6400.604004
125.049156	86.196129
125.059044	38.532681
156.044739	57.608604
184.03511	30.312962
184.039337	25.330999
185.042786	30.655653
197.06163	1183.725952
212.031128	36.448837
242.039246	17.198957
242.044647	1041.920654
242.055435	18.764641
243.039536	38.238857
259.072571	12.924278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224726
PEPMASS=491.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apyramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(C(=O)c1ccc(Cl)cc1)c(C)c2CC(=O)Oc1ccc(NC(C)=O)cc1
INCHI=InChI=1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)
INCHIAUX=KWUFTKVMXUYTBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224726
SCANS=13243
75.022652	186.896652
91.054596	58.91729
110.999237	5115.168945
111.017464	77.796959
112.997154	403.367554
129.010712	411.800934
138.982178	36.109116
138.994415	33494.90625
139.006973	1672.846069
139.017334	71.124245
139.027893	56.62471
139.960815	17.416182
140.991486	4022.959961
141.005615	236.953278
152.071365	47.213268
174.092911	241.29599
245.115097	14.981065
312.076843	965.599548
379.12912	65.999222
449.124237	49.035614
489.338684	370.781006
489.357117	14.681103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224727
PEPMASS=561.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP-728 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O
INCHI=InChI=1S/C25H36N8O7/c1-3-16-24(40)33(2)18(8-5-9-28-25(26)27)23(39)30-13-19(34)31-17(11-20(35)36)22(38)29-12-14-6-4-7-15(10-14)21(37)32-16/h4,6-7,10,16-18H,3,5,8-9,11-13H2,1-2H3,(H,29,38)(H,30,39)(H,31,34)(H,32,37)(H,35,36)(H4,26,27,28)
INCHIAUX=JWRYVLUXFOYZCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224727
SCANS=13244
42.031582	257.600647
44.047394	248.037354
58.063534	432.005859
59.046379	143.071289
60.05423	769.111694
68.048332	352.482605
70.027412	600.450439
70.063812	28995.664062
70.073555	243.977829
71.04808	840.552734
82.06356	722.947937
84.079933	21041.701172
84.090691	254.564529
85.038582	188.457123
85.075203	2663.389404
86.094955	130.744202
87.079086	127.797821
88.038376	1109.531616
95.060097	331.802124
97.07518	450.313385
98.058907	972.020752
99.055634	133.877808
100.075455	126.699799
101.070923	303.896179
101.107025	370.639313
102.090393	2782.312012
105.069412	122.700478
106.065742	162.58255
109.075531	568.669434
110.060791	289.245819
110.095627	481.649445
111.091187	3483.312744
112.075027	1276.484741
112.08638	13994.006836
112.095154	182.555405
113.069176	251.803558
115.08654	237.074005
116.04882	142.667786
116.071159	243.332199
118.064644	308.593018
119.048271	489.718384
124.086494	144.645782
125.070229	122.007126
126.102272	4568.955566
127.050346	811.87262
127.086678	842.314026
127.097473	131.369614
128.070297	383.121185
129.102051	4955.506348
129.112732	161.781097
130.086731	209.907257
134.059494	10487.584961
135.044144	1437.125122
135.090683	289.460968
138.054245	155.422943
138.102142	559.270935
139.085281	290.377808
140.081848	1054.394409
141.101883	555.449219
143.129074	2417.212158
144.044205	270.494537
145.062958	663.224548
145.074554	154.717407
151.086472	207.147705
152.079926	185.675598
152.105743	187.615204
153.113434	357.853546
154.097672	880.82196
155.08046	324.291016
158.096207	262.593018
160.076004	1127.559814
163.085403	321.913818
166.09671	429.883789
167.081238	213.551788
168.113388	287.003876
169.099487	215.665802
171.124405	4323.86377
173.054169	227.063339
174.053329	475.150208
174.090195	582.536621
178.133804	1239.995605
183.124008	1073.123779
185.092041	1108.176025
189.064224	202.764984
189.134445	623.675415
191.082001	968.053711
191.117859	976.508423
197.127411	129.341522
201.102112	258.911285
207.075394	137.048279
211.118713	500.147705
212.141205	154.104645
213.088257	876.327881
219.112808	843.514771
228.145172	123.459038
229.130005	141.962296
249.087372	464.005005
254.161804	194.108109
271.188812	134.292435
278.111633	124.970367
284.123749	125.040337
288.095001	158.734909
289.115204	133.241745
306.143829	1059.372803
316.092468	124.341202
326.146118	994.587708
326.159454	119.024315
328.126556	128.968567
334.139221	456.428802
343.171753	330.12735
343.179413	123.847618
345.153198	675.135742
346.142609	322.075012
363.166199	8581.823242
372.201691	158.130432
373.152161	449.180145
389.229248	1111.49231
391.161957	2538.007324
400.198669	196.069321
416.19397	167.897644
443.202881	1722.415771
458.215942	2667.393555
459.199738	641.63147
459.212646	154.671005
471.184021	168.42572
474.234528	333.136719
474.240509	128.843094
474.249207	205.872757
475.241791	1562.520386
476.225708	218.892807
484.220428	403.069489
487.230743	201.296234
489.294098	291.115509
491.265839	147.629456
499.234558	152.760468
500.263855	674.536804
501.250732	191.54245
502.229553	1236.253662
504.257446	153.917526
516.236145	144.304794
516.256958	10299.37207
519.253967	313.566406
526.23761	348.279572
533.283264	5374.45752
543.268372	738.616089
544.252563	5621.041016
544.273682	131.910858
546.254456	170.422714
561.278503	39707.710938
561.305664	478.185272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224728
PEPMASS=314.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylmorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3
INCHIAUX=OGDVEMNWJVYAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224728
SCANS=13245
42.031555	432.731842
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44.047249	4145.229004
55.016079	1836.863159
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103.052437	941.808899
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123.04406	3164.848877
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199.074844	2230.530029
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201.05777	137.000595
201.06955	171.149429
201.092117	5929.078125
201.127411	472.777557
206.118134	619.204834
207.079712	616.890076
208.052994	203.972931
209.059616	2748.806152
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210.104279	195.452591
211.075027	5027.899902
211.110016	436.377838
213.090912	7718.989746
215.109161	368.792358
219.080994	1074.553589
221.060104	555.706116
221.09639	1064.162842
223.07431	483.944183
225.091019	526.940186
226.063004	455.810242
227.070007	1923.822144
227.10759	1736.518799
229.085159	1239.166138
229.122818	12089.071289
236.08342	884.601257
237.090942	1884.123657
239.094315	141.268341
239.106827	6647.729492
249.115387	175.304031
250.121506	454.50589
251.106735	153.26915
251.127533	199.802521
252.102386	219.898972
253.121689	404.302368
254.092361	439.181396
255.101578	3900.055176
255.138107	386.654633
257.117279	10822.761719
265.124207	798.827332
266.117249	1234.592773
267.125275	1897.742432
267.138062	1092.240723
279.136719	153.090698
283.131927	431.54541
285.135345	1006.798645
296.164398	4433.253418
312.160034	190.8452
314.175812	92469.609375
314.197479	1817.942139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224729
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224729
SCANS=13246
20.475538	147.0
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121.064629	180639.0
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149.111603	122.0
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153.072678	100.0
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190.085571	563.89502
190.102158	86.0
235.146057	123.0
242.091904	85.0
275.174988	285.0
300.156006	273.0
318.160431	114.0
320.229858	347.959991
1201.675659	88.0
1263.504761	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224730
PEPMASS=325.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BROMADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1
INCHI=InChI=1S/C15H21BrN2O/c1-18(2)14-6-4-3-5-13(14)17-15(19)11-7-9-12(16)10-8-11/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)
INCHIAUX=UFDJFJYMMIZKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224730
SCANS=13247
39.021423	67.119171
41.036434	225.932083
44.011105	1759.662842
46.063305	611.689758
53.036884	1295.504639
55.053337	122.251648
58.063618	297.786804
66.044586	179.157257
75.022102	454.669495
77.036934	916.546692
79.05307	5954.676758
81.054314	34.942142
81.069008	24133.128906
81.078606	124.975769
81.084938	42.174507
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83.888161	17.634024
94.040352	641.450989
105.044243	98.092445
126.127419	2804.980225
154.948883	6991.614746
154.966904	64.264679
156.947601	1174.038574
156.964188	1412.825317
172.959946	1006.059509
174.9552	100.96991
182.944183	43301.488281
182.956451	3046.773438
183.338928	53.806171
183.928299	27.949175
184.941803	7874.515137
199.970993	17960.298828
199.979767	52.359783
201.286514	17.431576
201.968765	3148.614258
280.032928	18405.328125
280.046814	51.198261
280.054504	124.864479
282.031067	4110.12793
325.091858	2481.301758
326.085236	158.887512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224731
PEPMASS=353.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betoxycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1c(N)cc(C(=O)OCCOCCN(CC)CC)cc1
INCHI=InChI=1S/C19H32N2O4/c1-4-7-11-24-18-9-8-16(15-17(18)20)19(22)25-14-13-23-12-10-21(5-2)6-3/h8-9,15H,4-7,10-14,20H2,1-3H3
INCHIAUX=CXYOBRKOFHQONJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224731
SCANS=13248
27.976971	146.0
44.047287	947.286804
58.062183	57.0
72.080284	1308.0
77.083275	11.0
79.635864	12.0
80.048607	567.0
80.118752	11.0
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86.097183	89.0
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98.096313	83.0
100.110992	2156.343994
100.116623	337.656097
100.190323	25.0
108.044724	542.0
126.392502	11.0
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136.039062	1860.0
136.05603	11.0
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180.066208	680.588013
192.101181	835.0
236.100754	11.0
236.126785	274.0
409.431061	11.0
413.841248	11.0
496.997925	11.0
609.108459	11.0
684.93396	11.0
685.213501	11.0
713.992432	11.0
1149.173462	11.0
1156.372314	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224732
PEPMASS=389.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL424080 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ccc3nc4cccc(C(=O)NC(C)CN(C)C)c4nc3c2ccc1
INCHI=InChI=1S/C23H24N4O2/c1-14(13-27(2)3)24-23(28)17-8-5-9-18-22(17)26-21-16-7-6-10-20(29-4)15(16)11-12-19(21)25-18/h5-12,14H,13H2,1-4H3,(H,24,28)
INCHIAUX=ACAXGYADTLFREX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224732
SCANS=13249
86.095139	331.900787
244.064713	73.221748
286.084412	69.828644
286.096802	957.487305
286.108276	85.403778
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344.13092	31.725441
344.139771	496.162384
344.148163	35.117756
345.140045	70.301224
390.218903	21.537016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224733
PEPMASS=380.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=crobenetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CCC2(C)c3c(CC1C2(C)C)c(O)ccc3)OCc1ccccc1
INCHI=InChI=1S/C25H33NO2/c1-18(28-17-19-9-6-5-7-10-19)16-26-14-13-25(4)21-11-8-12-22(27)20(21)15-23(26)24(25,2)3/h5-12,18,23,27H,13-17H2,1-4H3
INCHIAUX=VCCBCXVFGHTDQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224733
SCANS=13250
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72.085976	39.894234
77.039558	60.412643
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86.09565	5431.467285
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183.089035	25.334372
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186.10379	68.671272
187.111557	4238.787109
187.12059	160.111816
187.130096	61.028614
188.10495	41.098366
192.13678	46.474735
200.119446	24.62595
201.128403	226.706818
213.127808	52.66222
215.142914	304.223602
244.169693	7421.848145
244.188202	33.051334
245.533737	25.818954
272.181946	69.627556
272.200928	14712.026367
272.219971	82.205551
273.193817	92.104645
273.216248	51.763447
273.225525	29.398508
288.182953	74.002785
288.196014	2856.071533
290.205231	62.060883
362.249023	27.326254
380.209595	34.579605
380.2258	32.440498
380.235901	109.021225
380.258453	34042.679688
380.281372	189.161026
380.821991	37.037647
381.283569	54.905968
381.747742	20.631779
381.900024	21.019066
382.126434	22.459198
382.284698	55.768726
382.313751	20.525745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224734
PEPMASS=327.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=175140-00-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224736
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224740
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SPECTRUMID=CCMSLIB00016224740
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224742
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224742
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224744
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WIVGIKIKQHUFOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224744
SCANS=13261
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374.123016	389.879547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224745
PEPMASS=300.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224745
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224746
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224746
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376.219604	49.862221
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450.210419	210.83519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224747
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224747
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445.271606	323.837189
463.28476	618.035889
481.296722	454.360413
499.305634	635.149048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224748
PEPMASS=307.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224748
SCANS=13265
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307.144318	1834.492554
307.159027	93.109016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224749
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224749
SCANS=13266
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224750
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=MWYHLEQJTQJHSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224750
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END IONS

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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O
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INCHIAUX=MWYHLEQJTQJHSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224751
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224754
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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BEGIN IONS
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162.071045	153.408951
162.091568	5112.780762
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163.252228	37.277111
164.106995	172.198975
166.124695	109.541512
190.086105	36021.753906
190.100403	250.311279
191.003967	15.806758
191.344894	24.478971
191.463745	38.42152
192.104568	380.460938
192.138443	5311.651855
235.144516	7384.545898
235.162643	38.993843
236.165207	23.359072
249.196228	7813.24707
249.211563	30.989738
250.226318	46.480083
275.175568	7980.889648
302.223663	123.532059
318.215485	115.868698
320.221649	230.775208
320.233826	14606.948242
320.254883	114.919533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224757
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224757
SCANS=13274
41.042694	163.734818
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115.055084	571.079773
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121.078377	187.579605
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178.120926	111.672523
190.086075	429.485931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224758
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224758
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245.074371	114.474594
257.092255	25522.453125
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258.072479	25.935501
258.110962	19.22711
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258.239288	11.445979
258.542114	10.534471
258.631256	22.562683
259.235046	15.2716
285.084076	187.039322
285.087982	384.883392
285.095428	53.609993
319.075562	98.621056
340.094849	152.605011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224759
PEPMASS=325.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UFDJFJYMMIZKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224759
SCANS=13276
41.0425	98.171448
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65.04068	150.399918
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182.955902	1506.916382
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199.970596	9133.067383
201.968201	1540.624512
280.032806	8823.03418
280.049683	219.87912
282.030762	1968.52832
325.090515	1755.743652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224760
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CXYOBRKOFHQONJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224760
SCANS=13277
31.809958	43.355076
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53.041832	376.926819
56.051987	84.723625
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70.067154	644.72998
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85.0896	121.117104
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236.081589	26.648537
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236.14682	44.120895
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353.240967	747.762268
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224761
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=WIVGIKIKQHUFOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224761
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372.129211	13315.966797
372.147644	55.071217
373.15799	50.803169
373.643585	24.147326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224762
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHIAUX=CMFUDRPCXZQTOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224762
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224763
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224763
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381.017883	25.736624
381.238678	11.225663
381.297211	34.012199
381.786591	16.045433
383.930389	18.007992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224764
PEPMASS=326.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile [M+H]+
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DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
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INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224764
SCANS=13281
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235.082443	45.572296
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255.063904	82.305649
255.111557	130.932953
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282.090332	129.923477
298.052307	13.599339
298.118591	1419.727295
298.154022	64.527794
299.112762	45.173126
326.151306	564.160095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224765
PEPMASS=327.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=175140-00-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)Nc1c(C)c(Oc2c(C)cc(C)cc2C)nc(C)c1
INCHI=InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)
INCHIAUX=VIZBSVDBNLAVAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224765
SCANS=13282
37.011917	122.947731
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202.12262	241.179626
203.126785	135.445221
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208.154556	117.418228
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225.139557	177.590393
226.122299	86.629677
227.119324	769.15625
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241.132248	900.173035
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256.156769	102.911598
257.147705	120.621773
257.164978	50160.582031
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269.168182	109.573318
281.200897	737.422424
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297.197327	268.947357
311.213715	141.653824
312.213104	122.673607
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327.208313	82.697266
327.243652	108509.367188
327.265869	3645.204102
327.780304	226.378845
328.221344	136.835724
329.27243	83.403191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224766
PEPMASS=299.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NVP-DPP728 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cnc(NCCNCC(=O)N2CCCC2C#N)cc1
INCHI=InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)
INCHIAUX=VFFZWMWTUSXDCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224766
SCANS=13283
42.039398	118.245132
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144.05574	1558.69165
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153.101944	600.328735
175.097824	1136.602783
180.116348	44.096748
299.159882	33.45956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224767
PEPMASS=477.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefazolin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224767
SCANS=13284
77.013931	94.0
165.046082	99.0
180.009308	65.0
190.012619	34.0
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246.028946	115.0
274.057434	160.0
300.762909	26.0
338.918274	76.0
380.922394	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224768
PEPMASS=455.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefazolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
INCHI=InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)
INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224768
SCANS=13285
55.031815	206.060074
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178.042023	301.354431
252.044525	220.750259
295.062073	326.591705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224769
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224769
SCANS=13286
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256.059265	8549.236328
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274.07016	1428.79126
275.06076	37.456539
286.070129	184.401154
424.093384	1702.778809
424.157623	55.606628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224770
PEPMASS=564.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Frakefamide [M+H]+
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DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O
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INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224770
SCANS=13287
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384.17157	63.937912
400.167114	947.708191
401.2034	58.110527
519.238525	147.776978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224771
PEPMASS=586.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Frakefamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O
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INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224771
SCANS=13288
120.083313	211.677856
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394.149811	81.745552
423.181732	116.238922
479.194763	216.041687
586.242676	2525.835938
586.276489	53.605396
587.235535	161.037369
587.463684	18.163149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224772
PEPMASS=472.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Utibapril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O
INCHI=InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)
INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224772
SCANS=13289
91.054169	65.599823
117.070381	144.626587
256.13266	203.423569
302.138336	93.089462
428.193573	66.809975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224773
PEPMASS=450.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Utibapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O
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INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224773
SCANS=13290
44.053307	1307.034302
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56.052055	5916.166016
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305.13269	2214.62207
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376.169006	6365.36377
378.16449	275.727692
450.200867	24.47105
450.207214	235.822357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224774
PEPMASS=517.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganoderic acid A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O
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INCHIAUX=DYOKDAQBNHPJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224774
SCANS=13291
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463.2854	240.004364
481.296265	285.103333
499.30368	334.866058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224776
PEPMASS=307.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CIPROQUAZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(CC1CC1)c(=O)nc2-c1ccccc1
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INCHIAUX=VAFNJIFAZJWWNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224776
SCANS=13293
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307.144135	1367.012939
308.156219	40.397743
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224777
PEPMASS=319.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomelukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O
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INCHIAUX=MWYHLEQJTQJHSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224777
SCANS=13294
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220.094833	284.532318
232.096802	113.935852
247.117035	39.401344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224779
PEPMASS=457.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1598755 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O
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INCHIAUX=OXUVQJSYCSENDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224779
SCANS=13296
43.021236	17.60824
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104.050476	111.773216
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136.055054	244.45401
142.997238	927.029358
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159.060013	197.280106
162.071335	5703.695312
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178.066193	211.928955
185.063583	572.748657
186.071716	1382.048218
198.072937	82.785812
207.069	2083.915039
221.108978	89.250122
222.06897	143.776184
223.066483	322.248932
236.086212	120.252487
237.082504	1387.473999
237.091415	158.415894
238.10611	28.417883
250.033691	296.969025
250.044052	60.215282
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252.105484	6738.657715
253.12738	46.495232
282.080261	110.01722
296.096222	38.222061
297.103821	4348.731934
347.134552	160.204865
411.096893	6392.467285
411.146149	49.011032
457.103668	475.155273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224780
PEPMASS=419.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129184-48-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1
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INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224780
SCANS=13297
58.06749	1176.230103
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262.03302	191.667725
264.051544	532.484131
290.156708	87.325882
374.160522	428.221252
419.219299	6440.374512
419.243988	89.090332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224781
PEPMASS=561.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DMP-728 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1NC(=O)c2cccc(c2)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O
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INCHIAUX=JWRYVLUXFOYZCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224781
SCANS=13298
42.034626	104.746971
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44.049973	75.365608
58.064888	166.800079
59.047165	66.225479
60.055489	231.864136
69.044952	57.321133
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81.034058	84.563347
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101.034721	53.260231
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101.107666	236.519073
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127.098694	73.428589
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129.10231	1727.444458
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389.230713	421.216705
391.154633	100.456856
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400.199615	120.258438
401.143646	55.443508
415.20401	41.65321
443.20401	512.984009
452.193573	47.623482
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459.201813	77.979347
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463.279236	47.739407
474.235474	229.653641
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476.221436	97.786461
484.220947	69.661003
499.22757	111.516876
500.260437	100.635101
501.270416	82.79055
502.232269	448.119904
516.25708	3406.818115
517.292297	67.822014
518.254578	48.35643
519.25946	194.276428
526.245239	66.923569
533.238342	41.49675
533.283691	1546.160645
543.267639	235.553177
544.251282	2052.714355
561.24115	124.508759
561.27832	10404.294922
561.312988	39.911213
562.310852	89.445786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224782
PEPMASS=320.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dalcotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
INCHI=InChI=1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
INCHIAUX=SVCQBXMFONNZHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224782
SCANS=13299
39.0233	228.994171
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171.871201	12.253065
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235.144485	6284.186035
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302.223877	149.467239
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320.233215	15033.15625
320.249878	50.715603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224783
PEPMASS=318.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161495 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(O)cc(O)c2)cc1
INCHI=InChI=1S/C18H23NO4/c1-12(7-13-3-5-17(23-2)6-4-13)19-11-18(22)14-8-15(20)10-16(21)9-14/h3-6,8-10,12,18-22H,7,11H2,1-2H3
INCHIAUX=WHAUNCTVVNUUIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224783
SCANS=13300
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190.086105	324.980652
249.19455	151.028519
275.174316	109.053375
320.234467	242.742279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224784
PEPMASS=613.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefpiramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(=O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)c[nH]1
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INCHIAUX=PWAUCHMQEXVFJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224784
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301.066284	59.326393
319.068268	57.675488
319.076935	37.306217
340.095642	112.504555
345.048492	16.392887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224785
PEPMASS=325.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BROMADOLINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1CCCCC1NC(=O)c1ccc(Br)cc1
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INCHIAUX=UFDJFJYMMIZKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224785
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224786
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224787
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016224787
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224788
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224788
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224789
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016224790
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327.18924	155.384827
327.243561	115727.875
327.265381	3726.626221
327.780334	225.985703
329.26181	97.583206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224791
PEPMASS=299.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=VFFZWMWTUSXDCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224791
SCANS=13308
42.034931	243.868774
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153.102402	325.148224
154.097427	109.155067
175.098022	692.80365
180.112061	95.527405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224792
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylmorphine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OGDVEMNWJVYAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224792
SCANS=13309
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318.347107	37.112644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224793
PEPMASS=336.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethylmorphine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OGDVEMNWJVYAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224793
SCANS=13310
58.065006	122.625961
86.09716	251.740356
337.157379	247.783112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224794
PEPMASS=477.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefazolin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
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INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224794
SCANS=13311
52.199112	11.0
87.456024	11.0
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300.944794	97.0
322.950165	59.0
481.264587	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224795
PEPMASS=455.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefazolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
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INCHIAUX=MLYYVTUWGNIJIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224795
SCANS=13312
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124.021286	842.665588
127.018471	59.406265
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157.012924	208.409103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224796
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
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INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224796
SCANS=13313
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426.0896	396.332703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224797
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224797
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586.299377	26.672333
587.267273	44.78891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224798
PEPMASS=564.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Frakefamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O
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INCHIAUX=GTPHQORJKFJIRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224798
SCANS=13315
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283.146393	381.354614
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309.159973	485.459412
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327.152374	201.999405
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355.144836	269.020172
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382.154572	108.629799
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400.167175	1057.252808
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411.188263	68.072388
519.241882	48.961735
548.233582	52.280991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224800
PEPMASS=372.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FITM [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WIVGIKIKQHUFOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224800
SCANS=13317
67.028923	40.049007
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123.685486	27.376738
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136.055588	11880.728516
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248.095474	438.858704
255.069199	68.399971
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271.12912	40.010403
289.052856	42.209682
297.11319	167.620697
298.11554	17.890465
298.123901	29.972046
313.094482	150.297653
330.082703	1495.399414
331.081543	34.091404
331.102051	769.149414
352.116455	26.734016
352.124817	86.132179
372.129303	12956.87793
372.153992	69.481483
374.123199	34.520657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224801
PEPMASS=472.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Utibapril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O
INCHI=InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)
INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224801
SCANS=13318
56.049702	38.74445
91.052597	18.113028
117.069366	242.867203
211.051331	70.81105
230.114853	31.952269
234.148773	141.360794
256.131989	356.575806
302.132782	22.018761
312.144501	28.237497
428.197479	97.543999
472.189392	123.735466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224802
PEPMASS=450.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Utibapril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1N=C(C(C)(C)C)SC1C(=O)O
INCHI=InChI=1S/C22H31N3O5S/c1-6-30-20(29)16(13-12-15-10-8-7-9-11-15)23-14(2)17(26)25-18(19(27)28)31-21(24-25)22(3,4)5/h7-11,14,16,18,23H,6,12-13H2,1-5H3,(H,27,28)
INCHIAUX=FTYVYAGWBXTWTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224802
SCANS=13319
44.04985	1409.19397
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55.017773	95.305382
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117.083069	201.070419
117.091995	25.440306
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117.972755	14.301714
127.086205	116.436066
128.063126	43.667316
129.067581	86.793839
130.085861	8387.967773
130.097519	87.799454
132.080505	53.027088
134.096405	4338.212891
136.084152	55.113899
143.063705	2949.841309
143.07724	54.903362
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160.112061	10244.051758
171.058243	57.977558
187.053665	326.56424
187.120895	19.972403
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188.12204	91.838455
189.069733	320.710999
190.122116	43.76078
199.090332	478.142609
206.116852	769.979187
208.13501	53.704193
217.063065	90.686256
234.148773	23487.033203
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234.173172	57.981861
261.13623	59.207027
305.131256	2974.781494
376.169464	7559.695312
378.158081	68.303947
450.20163	72.886833
451.206421	143.625931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224803
PEPMASS=517.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganoderic acid A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O
INCHI=InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
INCHIAUX=DYOKDAQBNHPJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224803
SCANS=13320
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499.305969	385.02597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224805
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CIPROQUAZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VAFNJIFAZJWWNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224805
SCANS=13322
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254.36763	22.183422
254.422791	29.974756
254.569748	30.2325
265.096497	545.099609
307.143951	1528.684326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224806
PEPMASS=319.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomelukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(OCCCCc2n[nH]nn2)ccc(C(C)=O)c1O
INCHI=InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
INCHIAUX=MWYHLEQJTQJHSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224806
SCANS=13323
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131.049362	111.62394
133.062286	50.189667
137.05954	175.600281
147.044128	123.919991
151.076172	90.571091
156.042419	50.269997
161.06221	92.737282
165.05452	161.376617
165.090668	29.532131
166.093964	45.937199
172.039764	137.570816
175.071289	45.12817
177.05603	39.565434
177.090668	143.423553
186.052917	62.102791
189.087677	32.212585
189.092468	118.660492
190.050629	70.225891
195.101669	338.849579
202.085602	135.567322
204.068558	31.250391
207.100235	58.040367
215.091095	32.114487
220.093414	103.119011
232.132919	46.70813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224808
PEPMASS=457.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1598755 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O
INCHI=InChI=1S/C23H18F2N2O4S/c1-14-19(20-12-17(25)6-9-21(20)27(14)13-22(28)29)11-15-3-2-10-26-23(15)32(30,31)18-7-4-16(24)5-8-18/h2-10,12H,11,13H2,1H3,(H,28,29)
INCHIAUX=OXUVQJSYCSENDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224808
SCANS=13325
72.046272	104.871704
80.049034	48.951847
93.054718	44.420113
97.065521	54.788124
104.049416	47.287182
106.065697	41.066074
109.043938	507.688354
111.043541	73.391747
115.001526	206.408813
117.057556	41.101841
118.064072	67.742058
122.059929	43.36554
123.079315	82.363815
132.079605	49.572632
133.041626	72.983459
136.055725	135.975403
139.112869	46.669228
142.996048	1061.577271
148.05481	280.993225
158.991974	48.805897
159.059326	58.295914
161.063705	113.193741
162.070999	3808.458252
166.064026	286.014465
178.065979	209.342834
185.063995	417.697784
186.07132	990.829895
198.074112	24.642059
206.060059	121.428749
207.068512	1157.578613
210.06813	161.31221
220.078537	93.153503
222.055908	70.586922
223.069489	379.385529
225.083176	112.315613
226.101837	52.580849
234.113876	69.958771
236.073059	139.672165
236.084167	227.953262
236.093338	48.980637
237.081879	959.76123
238.089478	1651.387451
250.033066	414.375824
250.084961	61.806347
251.097809	2571.297607
252.104904	4728.030762
253.0802	66.123299
253.152588	39.577419
254.133591	27.184124
269.109589	84.122284
280.075806	69.409264
282.079681	70.109253
294.1008	68.21048
297.102997	3195.719971
297.127106	14.511343
331.116791	54.878094
347.138031	162.290298
393.138733	91.692444
410.909637	15.150819
411.097504	4767.335449
411.119904	40.180218
457.103394	595.117493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224809
PEPMASS=479.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1598755 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(S(=O)(=O)c3ccc(F)cc3)nccc2)c2c(ccc(F)c2)n1CC(=O)O
INCHI=InChI=1S/C23H18F2N2O4S/c1-14-19(20-12-17(25)6-9-21(20)27(14)13-22(28)29)11-15-3-2-10-26-23(15)32(30,31)18-7-4-16(24)5-8-18/h2-10,12H,11,13H2,1H3,(H,28,29)
INCHIAUX=OXUVQJSYCSENDV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224809
SCANS=13326
295.150452	81.0
297.218231	62.0
321.163208	48.0
477.244995	87.0
479.086273	415.0
480.809662	48.0
1147.516968	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224810
PEPMASS=419.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129184-48-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1
INCHI=InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224810
SCANS=13327
41.038696	111.0
43.042675	130.0
45.911255	61.0
46.065239	204.0
55.054256	419.0
58.065685	780.0
69.069458	158.0
70.396721	29.0
73.949684	89.0
84.083076	133.0
87.024734	122.0
89.040611	92.0
91.0541	70.0
93.070389	106.0
97.011665	394.0
110.005531	74.0
110.984543	69.0
110.991165	98.0
118.063156	94.0
118.924828	12.0
125.04229	561.974792
134.018036	98.0
137.029373	71.0
137.042236	114.0
142.160614	296.0
152.055832	208.0
156.171219	334.0
156.175735	528.0
180.047867	3347.012451
181.023331	27.0
181.659943	34.0
181.738281	12.0
183.38504	11.0
186.233276	141.0
194.063339	198.0
230.070938	71.0
264.041901	77.0
264.049988	185.0
278.063385	46.0
279.070007	111.0
290.1539	260.0
335.209503	72.0
335.219299	171.0
374.15918	419.313507
374.183563	99.0
375.138153	96.0
376.17923	70.0
417.213562	57.0
419.217865	3066.876953
419.236511	450.0
419.259613	27.0
419.439728	12.0
419.549103	131.0
419.584473	30.0
420.163757	96.0
420.247559	120.315788
420.276459	12.0
420.633942	11.0
421.194611	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224811
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36)
INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224811
SCANS=13328
44.047264	207.472656
55.052658	489.95459
56.047619	149.686432
67.040756	582.49707
67.052917	399.892853
77.037872	1712.141724
80.049026	560.991089
82.0644	17946.265625
82.074875	340.607727
83.071884	113.006439
84.044273	1259.827271
84.079987	1338.594849
96.081413	104.547165
102.045731	70.899315
103.053642	6522.17334
103.074631	18.926634
104.06115	1230.512207
105.044533	60.214184
108.08078	66.755051
113.015259	156.726273
122.059921	336.393188
123.986847	56.194908
130.066437	58.319164
133.076279	186.637985
136.076248	116.542725
138.020172	93.766777
138.091217	131.825134
138.95639	94.476219
138.988068	66.084198
139.030807	238689.21875
139.044952	8903.44043
139.114197	52.674065
139.373306	605.442932
139.380676	634.072632
139.424637	19.78801
139.712952	19.479958
139.728973	21.936457
139.866852	41.559959
139.891953	15.313751
139.9077	26.907978
139.919357	107.444603
139.933868	22.50592
139.97998	124.544464
140.082474	10.146667
140.117996	54.424385
140.23616	112.066154
140.25972	74.312447
140.291641	20.124165
140.383926	12.934379
140.399063	12.07487
140.471649	34.62352
140.513977	46.276657
140.598511	37.323521
140.799545	38.248466
140.863403	25.384714
140.965149	40.78751
141.027756	32183.996094
141.034409	145.213074
141.04306	226.081558
141.065613	49.136726
141.091202	30.7486
141.948425	35.640549
142.201981	10.805976
143.255234	13.302318
145.076691	92.516449
148.086044	1331.060303
153.047287	10.654203
168.057007	294.617493
170.050186	71.051376
174.102127	67.894852
186.103455	444.399017
193.07666	137.035263
194.073395	116.797951
200.120193	195.107895
220.089111	6330.828125
221.105438	69.733849
222.086319	1611.512573
222.104156	9518.766602
222.11496	48.275635
223.381882	37.180885
224.101501	1827.410156
286.112518	481.139404
287.118286	59.518227
296.138763	124.173508
297.136108	223.729477
298.157257	1025.177734
299.148254	39.383099
299.158356	128.656342
305.136993	144.783585
311.15329	51.740696
325.165466	1585.068237
339.159485	71.101318
397.143951	194.246811
451.189148	15558.96875
451.211212	142.628906
452.939117	30.339077
464.192932	14.949612
465.205048	7272.107422
480.216644	8263.404297
480.237244	102.851387
481.205383	42.767239
482.238495	144.334717
508.222626	8558.185547
510.26181	21.226557
511.812317	24.753363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224812
PEPMASS=290.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC
INCHI=InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
INCHIAUX=OPQRBXUBWHDHPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224812
SCANS=13329
21.572205	109.0
40.113396	97.0
52.016712	106.0
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56.047775	340.0
65.037666	99.0
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79.04023	900.0
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103.05294	114.0
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104.04705	92.0
105.044106	407.095245
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107.047203	958.0
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120.05558	1011.558167
120.065895	65.0
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132.042908	78.0
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132.07869	229.0
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133.942917	33.0
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134.041092	75.0
134.058487	7883.122559
134.066147	354.877594
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162.089432	6079.300781
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175.04425	110.0
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176.057312	2408.501465
176.708481	37.0
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187.063217	81.0
187.084686	72.0
187.09639	165.0
187.100922	83.0
188.083908	187.0
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199.059952	95.0
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215.115417	99.0
215.989349	55.0
216.087036	3636.0
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217.85379	65.0
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218.140579	1683.0
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220.08725	119.0
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234.097153	405.0
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244.119324	7571.625977
244.13176	86.0
244.998795	57.0
245.643311	50.0
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246.121078	57.0
262.129333	4192.200195
262.384796	31.0
263.594635	35.0
290.162598	1066.842163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224813
PEPMASS=369.908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METABROMSALAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1
INCHI=InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)
INCHIAUX=YALKQBRWLMDVSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224813
SCANS=13330
22.117758	11.0
33.383492	92.0
47.986862	11.0
77.037445	514.0
77.842262	23.0
92.04805	175.0
93.058861	105.0
94.064423	5029.823242
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105.042709	113.0
120.048683	145.0
120.065895	68.0
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169.928833	88.0
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171.188248	88.0
189.375244	11.0
220.861496	189.0
222.856216	208.0
265.313538	11.0
276.849182	2666.821533
276.864136	100.0
276.885193	74.0
278.835632	62.0
278.847565	1832.0
281.380096	11.0
360.507538	11.0
369.905182	624.844177
371.904358	687.729126
371.925476	47.0
372.24057	38.0
373.389893	39.0
599.917542	11.0
847.617676	11.0
1293.744751	137.0
1293.897217	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224814
PEPMASS=307.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224814
SCANS=13331
41.0364	182.382599
44.011154	2096.321777
55.016056	150.44899
55.052773	1839.49292
57.068344	3854.211914
58.063297	266.113007
66.032082	426.637817
79.028191	215.167145
80.048798	144.919785
82.038795	264.265778
82.064438	168.102554
83.047997	1072.600586
94.039352	662.686218
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96.055534	403.130371
100.03405	53.603508
100.03904	76.036964
100.07489	6561.954102
105.028252	87.95195
105.044907	366.423767
109.050697	1004.416199
110.034569	470.943268
120.055222	264.553467
121.050598	1874.999268
121.104195	14.689978
122.070885	781.848572
133.064087	123.674629
135.064941	89.126961
136.087677	140.595932
138.102539	332.478363
147.065613	132.834122
147.072891	69.200043
148.086731	324.416565
151.047531	140.260376
152.946442	74.980774
162.089462	102.205513
163.097641	2245.158936
163.110229	84.789688
165.113373	915.936584
166.097244	1036.083008
183.124741	252.8293
183.144989	55.596275
191.054016	1366.544067
191.093277	2852.30835
191.699295	22.827253
203.055023	503.506805
208.078583	121.622017
208.121506	136.424133
217.06868	79.150078
229.069473	390.122681
245.101028	3800.544678
273.095337	7901.467285
274.086273	96.497971
290.122498	837.278625
307.148651	630.403381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224815
PEPMASS=496.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224815
SCANS=13332
271.118164	214.071701
299.149963	51.281441
327.122864	37.521061
327.12854	40.721615
439.153107	30.292986
453.209198	41.658527
463.235779	78.860405
468.223541	79.252541
478.243591	133.898087
479.225525	123.844795
496.220276	29.933676
496.253784	7259.684082
496.282562	88.017128
496.299225	21.31448
497.940033	12.588438
498.274658	62.404011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224816
PEPMASS=474.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224816
SCANS=13333
42.031792	334.264893
44.047462	943.92926
55.052021	190.432053
56.047405	498.27774
59.047604	130.474792
60.042805	175.562439
67.053009	2077.774658
67.062935	25.871431
67.66069	17.726004
74.022621	138.840073
76.038376	774.302551
76.074242	358.975647
77.034767	55.627892
79.052536	107.778229
82.06424	59.543514
88.038628	174.031631
88.075005	462.5784
91.053818	85.502998
93.069527	351.203461
93.075882	57.716335
95.050659	51.865459
95.084961	25079.726562
95.095848	213.737061
95.102562	81.726585
96.511925	14.178391
101.070427	165.793137
102.054031	215.092041
104.04805	200.984833
104.070061	13736.704102
104.078949	346.606201
104.083984	61.833347
106.06414	37.568729
107.049248	257.665314
111.103882	411.460785
116.049416	71.400185
116.070358	2110.441162
123.079002	348.773468
124.111977	5278.009277
124.126541	77.775703
124.436691	17.202122
131.059799	130.014328
132.032089	80.043335
132.044464	2296.891602
132.067566	46.564289
133.051514	79.839142
137.070908	324.825836
142.085022	54.971603
145.075439	88.951096
149.07106	7575.592285
149.079498	49.389004
149.085693	81.582298
150.068298	209.570221
163.086197	283.721527
166.097321	843.090271
170.117752	598.528076
176.082382	182.436661
178.098099	356.423676
178.123108	51.967865
180.101318	63.221859
187.086853	73.391312
196.133255	38.696484
198.092072	69.050949
198.13353	75.706619
198.148926	31956.416016
198.157913	64.867661
198.165894	150.548508
198.466537	18.281933
198.98671	14.433882
199.049362	12.422883
199.062653	10.946342
199.384796	28.289293
203.080338	47.209816
204.111649	253.743652
206.114853	32.571774
220.095901	117.669281
220.108063	3857.093506
220.120377	64.040848
221.104507	138.989853
232.107376	648.188354
249.13443	6990.729492
250.153702	27.955982
261.134247	1319.105957
277.127136	76.078423
277.167511	29.687555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224817
PEPMASS=473.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bometolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1
INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224817
SCANS=13334
57.031765	352.274353
70.063583	445.904755
79.05278	1168.758545
86.059166	702.199402
88.075157	1241.236328
91.053154	846.758972
102.045013	126.884697
103.053329	1688.310547
105.069214	8390.230469
107.049294	1173.405762
118.04155	1981.190308
120.056641	1544.255859
122.071648	466.527985
132.056488	440.254028
133.05191	69.566109
133.064255	4700.466797
134.072388	5126.060547
135.043549	1945.663208
149.059296	616.579163
149.08432	280.518494
150.055817	97.437271
150.067398	17370.347656
164.083267	1388.842773
165.090973	53555.660156
165.107727	301.545563
180.102234	1601.683228
222.151108	310.830292
238.143372	1315.266846
260.089905	481.955505
303.13443	236.39473
473.228821	1635.341309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224818
PEPMASS=495.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bometolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1
INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224818
SCANS=13335
97.049179	103.669373
202.083923	285.528839
217.107697	249.805847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224819
PEPMASS=397.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224819
SCANS=13336
97.877182	11.0
123.054695	112.0
148.253311	81.0
281.216797	78.0
291.110596	60.0
291.12149	882.0
397.192352	165.7742
449.586487	11.0
563.749756	11.0
1105.257446	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224820
PEPMASS=375.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224820
SCANS=13337
44.047466	116.46862
66.045303	197.817886
77.037888	1711.859131
78.033623	74.526802
79.053459	2497.296631
80.061203	23.942612
91.052452	82.449097
93.05471	59.057175
93.068443	176.009003
94.064156	312.528595
95.049362	93.098358
105.069313	305.217651
106.056053	38.358444
106.064583	8112.738281
106.070694	159.634476
106.080605	64.632095
107.072441	28024.015625
107.084213	219.241806
107.603477	25.555956
108.069695	261.587708
108.080574	751.94342
108.09201	70.723312
108.88913	11.493224
117.071449	142.644501
120.080353	143.094818
124.07589	1039.098145
131.071014	136.605881
132.080353	82.917717
143.084183	75.772636
144.078796	292.484589
145.089035	615.360474
148.075516	35.722828
193.10228	56.884666
197.083282	58.05077
198.093353	94.950386
200.070068	75.079727
211.075851	326.56076
211.112213	70.19104
221.094971	31.222599
225.091446	391.340881
226.090164	37.192654
226.098618	602.29303
227.118011	42.095379
233.09613	72.726105
236.105911	150.276306
240.100723	154.968704
240.110992	231.795746
251.105133	205.814255
252.110291	205.952332
253.116089	42.892563
254.117935	1269.591919
268.134216	1301.983765
282.147827	855.954285
283.155212	60.751476
286.15744	98.298042
299.129425	112.83828
300.141754	116.924881
301.138672	35.237137
304.131134	70.386169
312.137238	69.792061
313.142181	100.483429
314.150574	475.994873
316.126953	37.654942
317.139771	453.998474
319.151672	53.547028
320.16449	71.480873
328.13385	390.299835
328.164093	53.354229
330.150024	470.657593
332.162872	1005.690369
332.206604	52.548615
342.150574	215.501175
343.182251	270.965576
344.154907	73.670853
344.167358	190.974991
345.147797	50.192486
345.15918	405.094727
346.180359	2248.857666
358.181122	1023.077271
360.181641	552.985901
373.195038	184.112885
375.206451	13122.875
375.233185	74.209908
376.095062	23.538769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224821
PEPMASS=300.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nylidrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224821
SCANS=13338
41.035812	33.136951
42.032356	172.016617
42.979115	50.4254
43.015385	1602.11853
43.027744	44.694996
44.047691	163.000473
50.013065	158.247421
51.021473	45.80051
51.325733	27.746037
55.016235	2217.702637
55.053787	174.983459
55.760349	58.128582
56.047985	4208.374512
57.032261	1137.380981
57.045528	37.562286
57.054794	102.704422
65.03746	3615.712646
65.043495	58.282795
66.046112	35.952087
67.052307	68.034325
74.059601	57.852928
77.037804	4562.334473
77.048882	61.553497
79.053436	7954.507812
79.06398	174.90004
79.939774	35.686581
80.048653	113.755165
80.061913	64.090096
81.069069	917.508057
89.036949	59.124886
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91.0149	90.586388
91.027084	112.052681
91.032455	63.88982
91.040726	108.823456
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91.064903	4390.650879
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91.94857	31.339458
92.007256	42.780018
92.241272	31.179434
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103.053886	5691.43457
103.067162	109.675545
104.991081	61.785233
105.032639	39.148716
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105.051781	39.364597
105.069618	49223.234375
105.081322	780.612061
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105.883553	28.824389
106.063118	85.794907
107.048828	5655.984863
107.061279	37.263481
108.057274	315.178558
109.051834	68.539558
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109.07206	85.839928
110.057083	27.241592
110.078949	57.665165
115.053642	2749.441162
115.066238	31.681536
116.061295	271.447388
117.0569	606.391418
117.069359	128.636948
118.042152	203.73201
118.065018	225.2314
120.043938	396.526611
121.046516	47.933941
121.06488	465.782959
122.058548	212.237381
122.0933	130.344223
131.048599	1413.630127
132.05983	104.205849
132.081192	364.766357
133.021652	52.612473
133.053589	80.051743
133.064621	30061.101562
133.077637	283.678558
133.089706	26.41428
133.101074	203.950623
134.060013	516.165771
135.068008	4519.388184
135.080338	2772.257324
143.059769	95.449997
148.113159	104.128479
149.084167	185.483414
150.091278	49024.152344
150.10675	538.111755
150.129074	120.552864
150.447174	41.583813
150.45491	67.393913
151.075165	1341.209351
151.084213	35.94381
151.131058	87.170578
152.738678	37.958111
162.093323	58.514629
178.122757	888.779968
188.145599	40.896828
240.13945	594.202942
282.184998	6118.867676
282.204895	31.890921
282.209778	33.520649
300.195557	120.947754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224822
PEPMASS=284.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=51352-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1
INCHI=InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3
INCHIAUX=IGJQEMHBYKNIQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224822
SCANS=13339
39.020313	178.529709
44.046925	417.738892
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59.011444	335.386627
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91.054108	303739.71875
91.065109	16074.073242
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91.387917	112.392387
91.495598	25.193354
91.563118	17.600924
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91.606064	36.674763
91.615654	39.483284
91.638733	53.878536
91.671829	75.366379
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91.751984	44.188187
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91.854652	18.759535
91.910011	12.224921
92.064873	54.253113
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92.259384	44.889374
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103.053787	4929.497559
105.06913	664.849915
115.053268	652.675781
116.058678	71.682266
116.063278	119.27903
117.056427	489.961609
117.069626	469.547363
120.051102	93.079407
131.049347	4602.886719
132.081497	1213.955078
133.086731	374.822876
134.094925	169.717957
143.048492	76.595757
143.056381	37.218288
160.076187	3426.539062
162.091431	256.265717
163.075073	2424.479004
163.101212	26.748177
181.099304	124.80883
192.102219	2982.179443
221.094955	341.696991
253.113556	66.420731
284.165588	627.334656
285.168182	110.999519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224823
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=155990-20-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1
INCHI=InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
INCHIAUX=GWLFIMOOGVXSMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224823
SCANS=13340
44.047359	4934.571777
58.063179	55.540741
70.064285	461.637329
72.079826	14483.189453
72.088577	231.731003
72.766731	19.720581
73.053734	21.336382
74.095039	120.574501
86.096107	366.605988
98.230309	30.075588
99.091377	25.436562
99.977905	50.504402
100.09169	29.710325
100.100731	42.606312
100.111565	66820.171875
100.123077	792.060242
100.199715	38.960846
100.236732	23.140213
100.401817	28.828854
100.407471	11.399376
100.717766	25.65036
100.735222	26.555704
100.773483	24.21163
100.780693	39.616016
100.907959	29.968773
101.075127	15.847703
101.106316	63.517746
101.122978	89.332924
101.203133	39.851738
101.343643	15.881376
135.045029	57.9543
145.050247	78.750603
193.086868	36.355545
225.398254	43.586323
254.062469	76.877831
266.062256	38.835777
278.062897	317.866821
279.072693	352.117188
281.052185	109.379166
284.074097	756.735779
296.074188	6154.089355
297.068848	133.967087
297.095398	52.726944
297.290375	13.50029
298.071075	240.273712
299.087189	81.100929
323.085022	728.166626
341.094666	2228.010742
357.160645	66.710037
396.17511	85.691147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224824
PEPMASS=601.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NICOFURANOSE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1
INCHI=InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2
INCHIAUX=FUWFSXZKBMCSKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224824
SCANS=13341
51.020561	462.468536
53.037079	54.997673
78.032738	11817.338867
78.042709	212.282623
78.986221	24.002399
79.029518	49.656227
79.039803	1160.720825
79.053307	31.030083
80.049477	170.963547
80.055573	33.996536
81.032791	110.679916
89.236092	40.111904
105.996712	21.781435
106.011238	52.680233
106.017639	81.524536
106.028381	60486.378906
106.040596	473.834167
106.183464	16.109758
106.327202	47.43745
106.377678	13.268829
106.474274	12.975413
106.55439	15.260732
106.566994	16.182795
106.73201	10.195394
106.780281	18.949991
106.803024	10.728984
106.817627	10.042343
106.904144	22.068916
106.932907	17.500118
106.962975	22.096716
106.992348	23.694086
107.024986	147.540802
107.052528	15.463771
107.073845	16.327557
107.09433	12.503139
107.150047	11.501318
107.489006	11.120917
109.027939	1822.397949
124.03907	6609.252441
124.048149	135.512573
124.055771	77.941017
125.024734	14.66792
164.034897	151.968307
185.070297	100.548744
186.054962	48.907494
204.067337	19.740482
229.05043	28.808826
229.061264	3292.643555
229.073532	68.187042
229.092773	30.334171
230.057495	75.672714
231.051987	256.598755
232.060638	1262.602417
233.071899	74.060371
250.07222	96.487122
309.086487	105.634789
313.082092	18.249092
337.081299	5509.869629
337.104675	48.752918
339.097809	80.524582
355.08902	299.388031
355.096558	43.540833
356.092316	108.333633
460.100739	32.392002
460.11618	87.949669
478.126129	458.941315
478.148712	41.598698
601.153259	109.97699
601.160583	150.399536
602.159424	146.994324
603.164795	34.959057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224825
PEPMASS=420.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C23H28F3N3O/c24-23(25,26)18-5-3-6-19(17-18)28-15-13-27(14-16-28)10-1-2-11-29-12-9-20-21(29)7-4-8-22(20)30/h3,5-6,9,12,17H,1-2,4,7-8,10-11,13-16H2
INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224825
SCANS=13342
41.036907	129.305206
42.031311	234.731369
44.047443	300.992188
51.020844	62.198166
54.033203	63.679989
55.039879	113.354515
55.052517	1579.074219
56.047791	3455.045166
67.052284	97.918457
68.048264	202.193558
69.031944	223.673325
69.068916	727.01239
70.063835	1882.008301
72.079323	54.9813
77.039223	43.736919
79.054077	230.252487
80.047707	145.858307
81.069077	153.401016
82.064491	432.263794
83.085403	58.747952
84.063271	61.42667
84.079811	3973.044189
84.08847	48.038193
91.053146	249.85498
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93.069466	44.510689
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98.095802	21186.763672
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100.112686	47.263702
101.114403	46.072468
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106.065208	870.144409
108.080544	303.832672
110.095978	1174.08667
112.111206	384.516907
116.058548	84.269386
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120.080704	1433.62915
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128.061966	84.238571
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172.039642	363.078033
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172.112411	2397.369141
172.11998	79.752747
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176.142532	49.5583
187.122421	50.9216
188.067535	901.732849
188.078873	50.598286
188.105591	418.115356
190.122452	8906.832031
190.133224	88.465324
191.153473	52.75177
192.13942	469.375397
198.091537	55.515457
200.067444	693.985291
200.107147	115.757362
202.122696	118.105934
210.097931	82.293129
212.066147	85.207367
213.13942	104.981934
214.085144	117.097549
216.099625	255.223755
226.07196	55.460785
228.085938	231.40184
233.162918	100.238853
234.167847	48.425175
241.096313	168.474915
243.111374	418.738953
255.145889	52.936214
259.180664	85.275917
269.125397	43.181957
281.126129	584.857849
281.168488	45.32526
283.141357	7730.233887
283.157745	49.09713
285.157379	43696.863281
285.178406	332.860229
286.146393	61.210068
305.157074	50.005482
360.206635	2583.078613
360.232635	56.048355
380.212921	7015.121582
380.228851	52.728001
380.236328	62.891285
400.217682	486.16925
400.222015	293.981293
400.238647	58.498913
420.224823	7990.903809
420.252686	102.404396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224826
PEPMASS=442.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C23H28F3N3O/c24-23(25,26)18-5-3-6-19(17-18)28-15-13-27(14-16-28)10-1-2-11-29-12-9-20-21(29)7-4-8-22(20)30/h3,5-6,9,12,17H,1-2,4,7-8,10-11,13-16H2
INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224826
SCANS=13343
173.105927	12.757714
442.206146	80.142136
442.21286	41.469212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224827
PEPMASS=358.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enecadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(F)cc2)cc(OCCCCCN2CCCCC2)n1
INCHI=InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3
INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224827
SCANS=13344
37.004929	145.06398
39.020313	364.936981
41.036194	962.047058
41.041641	137.689651
42.031799	156.488251
43.05212	115.25692
44.047413	243.174561
55.052231	922.515015
56.048077	252.271515
67.053673	259.176056
69.068687	3076.015869
69.079094	27.528444
70.063812	1173.817383
83.071136	115.897827
84.08017	2432.976074
84.089706	47.873413
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86.10479	47.11182
96.080292	1143.698853
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98.104317	201.627975
98.112091	54.266273
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109.044479	57.836113
110.096214	67.079437
111.103127	314.999054
112.111404	537.468384
121.04512	233.921921
123.023338	376.667725
126.127457	77.075432
146.039932	1135.204346
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152.138611	119.000763
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154.033524	15.414436
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154.174347	617.713989
154.250107	15.051199
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154.312531	13.620093
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155.14061	14.442935
155.150711	96.084213
155.328461	36.095581
155.496429	12.36369
155.546585	17.924618
155.825836	13.619448
164.050217	155.61972
205.076645	710.632141
205.084198	87.688133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224828
PEPMASS=374.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prochlorperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
INCHIAUX=WIKYUJGCLQQFNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224828
SCANS=13345
42.031387	1776.451538
43.05172	61.62611
44.047791	318.123627
56.047668	747.805847
58.06374	470.192596
70.052948	54.540268
70.063873	47944.804688
70.074341	597.479797
70.202766	19.068932
70.306717	55.691376
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70.567001	21.97858
70.622154	11.39145
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71.048859	20.49806
71.061043	201.149719
71.248962	42.835434
71.28817	30.50699
71.710968	22.269758
82.064537	168.892578
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84.08007	1057.34436
85.07473	233.600555
86.095703	730.699097
96.080841	113.089149
97.074997	300.623383
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98.09568	1740.458252
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111.092857	107.390968
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113.04837	17.943882
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113.10688	30356.457031
113.120483	293.350098
113.127701	26.719795
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113.787071	10.155955
114.31736	35.110786
117.066879	63.72123
126.11515	58.834076
127.12336	204.584549
141.138657	18205.84375
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141.154404	42.421989
142.133911	118.24012
201.032562	50.376396
206.096649	37.864773
210.035599	63.636803
211.044571	383.821991
214.04158	1286.959839
214.062607	56.94315
215.050064	14.471617
233.006165	248.588943
235.005035	87.725258
238.067963	34.408798
239.076141	2008.127808
240.057602	30.325092
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245.963409	61.732014
246.014328	4180.973633
258.014587	57.801247
274.044006	1054.162476
274.056671	50.725456
276.042908	150.209961
374.144623	3601.549072
375.150513	272.489899
375.168579	98.223946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224829
PEPMASS=411.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162934 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(CCN1CCC(C(=O)O)(c2ccccc2)C1)(c1ccccc1)c1ccccc1
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INCHIAUX=ILSVMGDTKWBCGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224829
SCANS=13346
41.023613	230.584702
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103.053711	3228.137695
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173.083847	8664.679688
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173.120071	5221.043945
173.137222	95.884399
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176.107147	161.922623
178.078262	75.963127
184.108429	84.51017
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190.085114	108.115402
191.093521	1081.121094
192.08139	854.375
193.101395	126.735634
201.118835	146.416229
204.103119	775.008301
218.111191	43.934143
218.119141	39.33638
220.111786	672.929688
222.12767	87.765503
223.130051	57.301594
237.138702	116.435852
246.11087	60.167152
249.130463	38.038158
249.138718	650.953308
261.13913	35.451077
307.151794	47.010174
337.170837	685.262451
348.177979	32.61433
363.186188	39.877335
364.848816	42.030067
365.151886	57.737282
365.179321	168.598679
365.201294	46548.894531
365.224762	406.285675
366.234741	96.73896
366.493683	27.586752
366.76178	40.443733
366.831116	30.615816
393.202881	113.063232
411.176178	36.217888
411.190552	80.786919
411.206726	7464.520996
411.228516	103.762077
411.235931	60.396534
602.630432	38.125675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224830
PEPMASS=403.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)c2ccccc2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H22N4O3/c1-27(23-24-15-6-16-25-23)19-13-11-17(12-14-19)7-5-10-20(22(29)30)26-21(28)18-8-3-2-4-9-18/h2-9,11-16,20H,10H2,1H3,(H,26,28)(H,29,30)
INCHIAUX=OBHHNKJDEDCREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224830
SCANS=13347
68.047844	174.908951
77.037727	11313.810547
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79.028801	60.173359
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103.053902	153.498596
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122.059441	237.399628
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131.072922	664.03418
132.053741	90.270508
143.073883	221.171234
146.07135	78.586281
146.09639	832.260803
147.079697	254.257477
156.081711	75.590248
160.085449	169.111282
168.081085	44.127838
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198.101151	105.926674
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220.086578	360.460815
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224.118149	4564.922852
225.146011	33.657707
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238.132645	866.930115
253.144455	1251.774536
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254.12706	69.807144
265.115021	56.155979
282.122589	434.292847
298.134796	83.170349
359.189484	78.514755
403.177673	569.188416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224831
PEPMASS=450.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162756 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H24ClN5O2/c1-26-23(32)21(29-22(31)19-8-3-4-9-20(19)25)10-5-7-17-11-13-18(14-12-17)30(2)24-27-15-6-16-28-24/h3-9,11-16,21H,10H2,1-2H3,(H,26,32)(H,29,31)
INCHIAUX=IZZGUTZVMPKCDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224831
SCANS=13348
44.011353	141.644073
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373.121307	95.80703
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377.134796	260.318848
391.132477	1684.383301
391.146393	10.201344
419.125641	443.015594
421.12088	43.480614
1273.269531	35.588253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224832
PEPMASS=363.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piretanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
INCHI=InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
INCHIAUX=UJEWTUDSLQGTOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224832
SCANS=13349
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304.026489	554.882263
304.052429	37.643944
346.06955	61.987183
346.0755	327.312347
363.100861	1334.853271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224833
PEPMASS=522.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAURODEOXYCHOLIC ACID [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
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INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224833
SCANS=13350
79.021461	34.051807
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505.270599	11.307204
506.268494	54.506084
506.277283	17.890938
522.269592	32.498074
522.28418	35.405258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224834
PEPMASS=500.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAURODEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)
INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224834
SCANS=13351
43.052017	87.710358
44.047714	60.599888
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57.068394	36.035759
67.053047	914.96283
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257.189575	443.008484
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272.093048	78.304298
274.111023	230.353882
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288.12616	91.152565
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300.126892	98.782486
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311.274475	107.267212
314.143005	266.190765
316.156189	388.629028
318.156525	55.726517
321.25766	1853.078369
321.277588	28.258724
328.151978	14.296577
328.156799	452.480774
329.175171	29.118425
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339.26828	3871.890137
340.155243	47.988857
342.170654	454.023804
342.488159	13.942646
344.188568	97.122589
354.165527	100.071663
354.175629	618.729675
356.188965	872.066406
368.186096	338.540222
370.2034	287.511688
382.205963	533.268982
396.220673	68.406029
408.217804	92.955406
446.270691	50.581741
464.282471	6380.446289
464.307068	41.974735
465.343353	15.789571
482.287842	96.848816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224835
PEPMASS=381.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=econazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224835
SCANS=13352
63.021328	41.743774
69.031128	50.3797
69.043449	2498.84082
81.043114	211.770096
82.051872	503.370667
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102.044983	64.601501
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125.891304	13.340195
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126.300621	20.073881
127.012085	6109.469238
127.03299	59.975235
153.009583	53.385059
193.051727	484.47049
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239.015854	47.263664
248.015305	100.971375
282.983978	182.655777
283.988373	101.32769
381.031891	2717.67627
381.053772	35.590149
382.030487	80.251595
383.028931	1104.934448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224836
PEPMASS=334.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173103-84-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
INCHI=InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3
INCHIAUX=KSAUCBGUWGWPDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224836
SCANS=13353
39.020264	57.772781
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192.058456	203.574738
193.066589	1779.957886
193.092056	54.817425
195.094818	103.842476
196.099808	1031.468384
197.09845	49.06052
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207.080032	810.9198
208.055359	63.426842
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221.092636	54.218567
222.10257	13963.082031
222.117325	81.050224
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223.096878	79.843575
223.12793	40.371307
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224.130341	34.137333
242.074753	53.02346
256.020203	106.96637
286.0979	37.135426
287.072418	12154.205078
287.088898	24.747358
288.114349	11.875648
288.525818	13.05779
334.067169	1395.410522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224837
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36)
INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224837
SCANS=13354
44.049629	96.533913
55.054684	163.169418
77.038239	482.13443
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103.053864	2702.279053
103.062416	26.744841
104.056152	42.213535
121.075821	49.538956
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138.092606	39.747631
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139.030609	66913.289062
139.044586	641.846436
139.373123	57.557789
139.381363	33.103977
139.76944	25.066298
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140.348267	29.577784
140.632889	20.051308
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148.087387	333.674805
150.090363	41.361797
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166.040451	37.783501
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224.105576	87.170311
271.101776	113.636086
285.141968	99.318031
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311.152649	50.26149
325.167206	543.309143
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353.174225	73.128296
394.127838	34.308105
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480.217468	3112.434326
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508.223328	3852.140381
509.22934	114.643341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224838
PEPMASS=450.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162756 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1Cl
INCHI=InChI=1S/C24H24ClN5O2/c1-26-23(32)21(29-22(31)19-8-3-4-9-20(19)25)10-5-7-17-11-13-18(14-12-17)30(2)24-27-15-6-16-28-24/h3-9,11-16,21H,10H2,1-2H3,(H,26,32)(H,29,31)
INCHIAUX=IZZGUTZVMPKCDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224838
SCANS=13355
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282.116821	131.031326
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295.15683	133.629471
333.104736	60.447693
348.125641	38.806522
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375.13681	699.793701
377.132172	76.197762
377.140594	95.068848
391.133148	1499.528564
419.125732	197.852554
420.140228	57.932384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224839
PEPMASS=290.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC
INCHI=InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
INCHIAUX=OPQRBXUBWHDHPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224839
SCANS=13356
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42.03429	106.0
51.9855	85.0
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262.141113	268.560608
263.376984	13.0
290.163269	631.0
368.765839	13.0
373.124786	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224840
PEPMASS=369.908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METABROMSALAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1
INCHI=InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)
INCHIAUX=YALKQBRWLMDVSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224840
SCANS=13357
50.014893	124.0
77.038162	378.0
77.046654	96.0
77.366821	49.0
92.049629	123.0
93.056351	279.0
94.065201	1868.0
95.046677	28.0
121.095161	12.0
169.940384	192.0
220.860626	75.0
276.850739	1030.486694
278.83728	53.0
278.846313	971.0
280.763	29.0
304.03772	98.0
369.904968	358.0
371.901062	572.454224
652.546143	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224841
PEPMASS=307.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224841
SCANS=13358
36.920982	82.77919
38.015533	36.898544
39.023071	597.46051
39.027447	135.832336
39.032352	78.09903
41.038681	2211.331055
43.028851	108.059593
43.984535	52.097385
44.01321	12131.59668
44.021103	75.903664
52.018166	524.845886
53.038921	557.59729
54.034092	532.972107
55.017986	1769.656006
55.029053	411.485809
55.054157	14456.296875
55.062599	97.902504
55.904228	38.368687
56.049839	205.785889
57.069813	20497.183594
57.077435	117.346336
58.065315	2090.062744
59.037605	147.215851
66.03363	2748.090576
67.028641	738.501465
68.023361	86.766243
68.048935	464.104492
69.045082	329.957733
75.037712	131.15918
77.0392	163.650391
78.034538	541.178467
79.028992	1105.078857
80.048988	872.394104
81.046753	295.905518
82.040054	799.73291
82.065147	1170.89856
82.070053	184.367996
83.010437	246.083191
83.048996	6868.304688
84.080879	100.411148
84.107765	32.935955
91.055786	106.379387
92.049057	524.626526
93.044456	526.59436
94.040268	3094.351318
94.051788	167.217575
94.063416	165.415268
95.059547	540.63501
96.05526	2938.12915
96.156952	41.556866
98.070999	185.549545
100.036362	531.079163
100.049339	95.74778
100.075493	42446.433594
100.086014	283.349182
101.069496	74.693054
101.439323	38.851601
105.044212	3156.894531
105.056259	128.120773
106.046204	80.974731
107.035057	632.3078
107.060753	232.637894
108.005577	115.753708
108.057961	113.29982
108.06884	99.175423
109.050529	6833.057129
110.020729	665.779358
110.034859	2263.682129
110.072418	214.519455
119.059822	330.931152
120.055367	1607.662476
121.050346	13155.639648
121.06366	204.179047
121.076263	342.226654
122.046082	213.811264
122.070389	2975.791016
122.083809	388.763397
123.042953	154.985596
125.031204	835.569214
132.068085	139.903015
133.063187	1388.383423
134.05809	713.454285
136.028229	109.680328
136.087204	629.921814
138.10228	3678.152344
145.049179	102.78791
146.07164	526.762024
147.065887	2654.205078
148.051849	81.966599
148.086746	2379.500244
149.033569	398.709564
149.083466	139.933578
150.027069	388.391357
152.944382	384.764984
156.037628	151.577484
161.08226	306.928375
163.07872	56.77689
163.097885	16193.728516
163.11203	70.014488
165.105011	24.218998
165.11377	10943.510742
165.130661	33.275505
166.097702	6513.368164
171.047409	1162.0625
175.048141	312.202057
183.048904	194.594757
183.123718	2458.657227
190.110947	109.718788
191.053543	7906.672363
191.065475	88.743988
191.09259	23854.613281
191.111084	50.714848
192.05162	289.632538
192.087936	82.40712
202.058884	127.16169
203.054001	4748.238281
208.079498	489.105377
208.120255	1076.479248
210.827713	58.569912
229.070251	3270.158936
231.086807	298.210236
245.101013	26649.365234
245.116074	210.045914
246.135788	24.790354
247.234329	38.729248
273.096191	47449.625
273.116669	243.567902
273.575256	22.38203
274.341125	44.182987
274.556213	28.13331
274.669159	20.022722
274.964722	42.453766
290.123108	5606.580566
307.148499	4480.86377
307.170135	61.344627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224842
PEPMASS=474.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224842
SCANS=13359
44.049351	166.783035
67.053871	622.393066
88.076767	96.552101
93.070183	102.935196
95.08522	3999.765625
95.094475	96.467598
104.070381	1622.968018
124.110283	534.769958
132.043411	368.614044
149.070602	886.440857
170.118484	198.216965
198.148956	3885.921387
220.108917	691.569214
249.133774	749.606812
261.137695	192.535263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224843
PEPMASS=496.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224843
SCANS=13360
271.116943	43.333298
326.123962	40.754898
463.229553	92.830017
469.22113	39.365402
479.227997	135.16954
479.246307	39.572575
496.254364	2922.206055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224844
PEPMASS=473.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bometolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1
INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224844
SCANS=13361
38.021118	11.0
71.012817	108.0
79.054405	104.0
88.074692	95.0
91.054794	77.0
105.06871	416.0
109.064369	133.0
118.039986	89.0
120.056946	65.0
121.065781	200.0
133.060944	142.0
133.065414	279.0
134.082413	89.0
135.07724	121.0
150.067093	613.0
165.090256	1688.0
165.102402	80.0
166.048218	53.0
167.738373	23.0
180.099823	86.0
192.06398	113.0
238.141953	174.0
303.134674	85.0
567.325745	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224845
PEPMASS=397.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224845
SCANS=13362
291.11908	78.041931
291.124725	288.81839
397.188721	107.42218
397.195038	20.965277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224846
PEPMASS=375.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224846
SCANS=13363
44.05019	75.677719
77.038063	474.533661
79.053894	867.657227
92.049492	170.317444
94.06411	150.719589
106.064659	2801.037842
107.072533	7484.942871
107.078751	81.49144
107.085602	100.072952
108.068008	12.880037
124.075111	349.255157
166.074539	41.44978
211.108902	67.282463
225.091431	93.045059
226.09848	170.099503
239.09581	67.957298
240.113037	133.443375
252.114944	91.543373
254.116943	279.394104
266.119934	34.651295
267.123169	51.474915
268.129089	50.997971
268.132843	357.531464
282.148895	264.684387
301.141632	102.452469
314.151917	53.786007
316.133484	75.043282
326.152557	62.908928
329.143738	49.445412
331.157227	103.360062
332.161224	215.546768
342.144958	96.420929
346.180878	647.202942
346.195282	86.077225
347.177521	118.423721
358.181885	208.902115
359.174194	231.688538
360.186462	185.806091
375.207184	3858.855225
375.240295	58.39547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224847
PEPMASS=300.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nylidrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224847
SCANS=13364
55.018181	205.387558
56.049843	696.518738
57.033539	173.02774
65.038101	277.509735
77.038338	564.794617
77.04528	134.203903
79.053871	1090.771362
91.053902	13806.191406
91.063232	365.264771
103.053848	934.14093
104.077385	73.580208
105.069733	5341.463379
105.079613	132.623688
105.773125	61.219639
107.049622	505.768555
109.065521	253.585449
115.054047	229.062973
120.043182	104.274361
133.064346	2895.902344
135.07785	256.992798
150.091141	5201.276367
151.075287	346.227753
282.185242	658.593384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224849
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=51352-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1
INCHI=InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3
INCHIAUX=IGJQEMHBYKNIQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224849
SCANS=13366
39.023613	76.590012
44.049129	122.629959
51.022781	64.920166
59.012997	30.925203
63.02438	122.259499
65.038452	3077.09668
65.047394	47.305859
77.038567	199.285431
79.051994	22.219275
89.036865	42.45639
91.017647	63.50341
91.044319	72.400604
91.053871	52107.601562
91.061172	38.710419
91.065422	561.48291
91.330841	42.677006
91.336769	18.738781
91.591034	12.312774
91.789581	14.398109
91.869217	15.649046
91.880623	10.142617
91.912689	20.983946
91.938026	17.168707
92.064308	44.24102
92.1894	25.4793
103.054024	1022.389465
105.07	145.776367
115.05397	55.32103
117.056633	143.192566
117.069595	103.286316
118.06266	46.939716
119.047905	53.110237
119.083717	94.373497
121.065781	31.539652
131.04866	946.274719
131.071457	61.453194
132.080139	102.248215
133.088638	192.82399
145.054062	28.963789
160.069992	45.154514
160.075928	1153.953369
162.089584	149.762924
163.074936	678.596619
177.079544	31.481974
178.07579	29.934471
192.101807	742.212952
221.095551	85.782196
253.12352	54.614651
284.165863	251.132019
285.167603	50.776886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224850
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=155990-20-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1
INCHI=InChI=1S/C22H27N3O3S/c1-4-25(5-2)11-10-24-18-8-6-15(13-23-14-26)22-20(18)21(27)17-12-16(28-3)7-9-19(17)29-22/h6-9,12,14,24H,4-5,10-11,13H2,1-3H3,(H,23,26)
INCHIAUX=GWLFIMOOGVXSMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224850
SCANS=13367
44.049713	2162.840576
70.064224	179.428131
72.080727	6053.064941
72.091705	33.764301
73.07724	30.358479
100.103088	25.952553
100.11187	24493.585938
100.123901	129.884216
100.130081	92.425232
100.931335	32.657883
101.107689	40.814262
253.062149	62.038208
278.065277	46.989937
279.07074	43.008751
281.047577	41.979355
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296.074402	2603.10376
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323.084045	263.087616
341.093018	100.931847
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341.107758	79.296783
342.086975	35.82362
357.167175	47.303413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224851
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016224851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224851
SCANS=13368
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224852
PEPMASS=420.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [M+H]+
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INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224852
SCANS=13369
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420.174561	38.179096
420.225861	5682.95459
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224853
PEPMASS=358.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224853
SCANS=13370
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155.5867	17.36672
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205.078262	249.538345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224854
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WIKYUJGCLQQFNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224854
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317.085602	40.306606
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374.170349	23.722885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224855
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OBHHNKJDEDCREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224855
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224857
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILSVMGDTKWBCGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224857
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249.138351	519.478943
306.141846	32.676476
306.149109	38.785816
337.17041	334.377594
337.179535	67.121445
364.183899	52.132309
365.181366	80.443901
365.201202	25748.205078
365.222107	95.349419
365.743958	27.677376
366.097382	38.457355
366.232849	82.12207
366.533966	48.770584
366.637665	25.86306
366.829071	41.53635
366.95282	31.462355
367.139771	42.615231
367.539856	27.028021
367.572449	19.849922
393.196564	51.321709
411.207642	5747.304199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224858
PEPMASS=363.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=piretanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
INCHI=InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
INCHIAUX=UJEWTUDSLQGTOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224858
SCANS=13375
83.085815	130.0
96.289452	41.0
181.091843	100.0
196.076675	61.0
210.128952	108.0
236.107056	166.0
238.121643	96.0
925.684387	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224859
PEPMASS=522.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAURODEOXYCHOLIC ACID [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)
INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224859
SCANS=13376
105.073425	26.767998
107.08445	33.710369
109.100456	53.920212
111.082901	16.052786
148.003998	3007.65625
148.02243	36.737141
149.001892	59.063927
159.116318	64.832664
161.132767	30.075745
339.272369	28.612383
361.251617	316.058929
379.263641	109.716919
397.272064	780.509216
397.299988	14.968907
404.183838	18.074818
486.265717	1887.173096
486.296814	44.740276
487.261475	94.230133
488.259735	68.569603
504.277405	689.641846
505.272919	44.79921
522.279907	38.304981
522.287537	67.576096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224860
PEPMASS=500.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAURODEOXYCHOLIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)
INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224860
SCANS=13377
41.039017	56.054016
44.05143	60.52253
55.054249	368.778351
67.053459	239.852539
69.07	211.374496
70.0289	37.142227
79.054367	126.108604
81.069397	693.377014
83.085709	142.110504
91.05394	179.774841
93.068893	422.452179
95.084862	523.977783
105.069389	507.526062
107.085152	715.1297
108.01207	70.036751
108.019333	75.936935
109.100708	272.004639
111.080368	120.032745
119.085548	361.923584
121.10038	529.77533
121.11245	50.739914
125.059303	19.135204
126.022125	1854.487305
126.029434	29.783903
131.084656	157.925644
133.101318	380.667328
135.080475	87.033089
135.116318	408.50705
145.100754	351.752411
147.117233	315.662689
149.133041	308.472198
151.111908	37.723648
157.103317	67.235428
159.115723	304.041382
161.132614	281.086761
163.113098	58.32626
163.148666	56.566166
169.097229	65.788116
171.114685	109.921219
174.134537	20.342354
175.110703	58.678688
175.143951	75.245979
175.150055	55.182125
177.127472	198.335739
185.132553	18.526659
187.147537	127.692757
189.12645	56.323364
191.143524	49.053265
199.148239	136.257446
201.16481	170.531052
203.142609	153.743805
203.178421	55.945057
208.065079	344.300568
211.147873	197.601242
213.165894	45.838722
215.177246	119.848099
215.18161	152.88501
217.159607	81.056786
222.079788	59.679714
227.181259	69.899948
229.159424	129.339493
229.195648	163.285004
234.076218	66.21344
243.173004	67.212624
243.209503	128.404633
248.095642	109.007843
257.188843	82.424149
260.094116	51.395222
262.110809	154.185287
271.209625	32.076454
302.141663	153.954544
311.278839	77.408478
314.143433	100.315758
321.257996	593.578857
328.150116	49.48201
328.159393	219.868713
330.174072	92.877792
339.26297	14.831741
339.268829	794.881775
339.291504	64.720619
342.176788	60.678284
354.169922	89.623756
354.18045	73.908905
356.184784	77.419624
368.18924	256.321411
382.210693	154.156189
464.285278	2105.611328
466.272461	42.206966
466.28598	39.981716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224861
PEPMASS=381.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=econazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224861
SCANS=13378
63.023098	314.185211
69.044594	2205.66626
81.045105	403.303192
89.038658	2429.0625
98.999184	1189.437988
124.993317	110.635513
125.015015	71919.070312
125.029907	433.725403
125.338821	55.193832
125.999962	44.698143
126.648308	22.78529
127.003822	34.698143
127.011986	6350.003418
171.983688	88.966866
193.050781	1026.934204
213.041779	103.066269
247.007126	117.607353
381.031433	2440.475342
383.029327	1113.022827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224862
PEPMASS=334.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1173103-84-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
INCHI=InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3
INCHIAUX=KSAUCBGUWGWPDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224862
SCANS=13379
41.038712	95.967262
42.034649	210.126175
43.017517	12.418694
51.022919	64.709366
53.038799	32.314327
64.018608	143.21907
65.038712	126.698685
66.033569	308.046326
66.046013	66.029739
67.02887	192.296738
77.037888	276.584534
78.033279	792.838928
78.03788	21.760912
79.027458	28.087193
80.049576	179.210556
80.948395	48.84782
81.045189	38.092007
82.064537	150.135162
83.059357	34.149731
91.054443	65.664185
92.048576	499.435699
93.042763	120.832367
97.010529	20.457497
101.949715	53.493546
104.048744	134.99411
105.044113	444.19104
105.05896	64.504356
107.060158	1471.18103
109.007645	72.044594
109.076294	294.876221
116.048119	121.352798
116.05703	66.34565
119.060204	947.05658
119.072075	57.961834
121.075356	293.535767
125.070572	358.29187
130.039368	70.539993
131.048004	186.991791
131.055771	25.93585
133.074493	101.249619
137.069916	754.793762
142.053268	150.728928
146.06546	21.580439
146.071289	2353.07666
146.084091	120.851952
147.072647	37.386108
148.087326	402.546051
151.032089	364.523773
151.051086	16.034897
151.99086	78.990593
152.017685	59.350414
155.063934	51.656029
160.083817	27.02787
160.086746	75.894455
162.06636	215.445709
164.08284	23.210062
169.077469	46.704105
178.043274	371.048309
181.074905	30.240805
182.084976	40.333309
183.090393	57.668453
185.037292	214.029099
192.057953	131.140335
193.066391	1014.393005
194.039413	131.914093
195.093185	79.407669
195.102005	44.123669
196.098999	689.983032
196.105011	64.772148
205.071915	43.852291
206.071167	78.309212
207.078629	269.677277
211.106201	35.656631
220.088409	47.648312
221.093597	198.206009
222.091202	42.475983
222.102783	9514.139648
222.883484	10.968321
223.092987	21.418383
223.123474	21.536037
224.106339	28.883396
239.105377	55.801571
256.020416	83.032135
275.121124	14.490291
277.140411	15.711495
287.072754	7593.541016
287.09137	92.500183
287.099365	16.006435
288.065521	191.895828
289.062561	22.590397
334.067444	780.859131
334.078796	126.372375
335.064941	89.149651
335.077972	13.920055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224863
PEPMASS=489.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=127063-08-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(CC(=O)O)cc1)c1ccc(C)cc1
INCHI=InChI=1S/C27H34N2O5/c1-5-8-22(20-13-9-18(4)10-14-20)28-26(33)29-24(32)27(6-2,7-3)25(29)34-21-15-11-19(12-16-21)17-23(30)31/h9-16,22,25H,5-8,17H2,1-4H3,(H,28,33)(H,30,31)
INCHIAUX=KGAREWFAONZBOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224863
SCANS=13380
65.994904	466.720612
169.09877	299.37146
212.10701	1024.460083
255.110535	5232.833008
257.113251	831.694885
300.120667	315.661224
489.236298	764.001587
489.320953	137.564423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224864
PEPMASS=321.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Niraparib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12
INCHI=InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)
INCHIAUX=PCHKPVIQAHNQLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224864
SCANS=13381
71.04937	48.222633
263.157715	47.593647
321.169586	33.195499
321.203583	59.168896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224865
PEPMASS=508.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12852913 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cl)ccc(CN2CCC(N3C(=O)CCC3C(=O)Nc3cccc(-c4nnnn4C)c3)CC2)c1
INCHI=InChI=1S/C26H30ClN7O2/c1-17-14-18(6-7-22(17)27)16-33-12-10-21(11-13-33)34-23(8-9-24(34)35)26(36)28-20-5-3-4-19(15-20)25-29-30-31-32(25)2/h3-7,14-15,21,23H,8-13,16H2,1-2H3,(H,28,36)
INCHIAUX=JYBQRBNJBJKERM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224865
SCANS=13382
55.054512	93.912186
56.050331	140.59166
69.06929	76.469643
77.038475	682.161438
80.049568	266.927643
82.064766	8005.572754
84.044197	551.020691
84.080612	1237.116577
94.063828	45.185768
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103.053925	2635.654053
110.060608	66.242752
133.074326	114.678528
138.988525	27.802608
139.003464	62.902721
139.008896	49.268841
139.031067	76757.703125
139.044846	937.911377
139.3741	59.417591
139.381348	34.572735
139.647079	25.106251
139.744339	33.405613
139.834381	30.025591
139.846451	30.320574
139.960709	34.546688
139.991516	74.885994
140.183807	46.669792
140.204483	22.66255
140.282761	16.716295
140.363159	14.461994
141.009491	87.872337
141.027664	13286.962891
142.575073	20.124071
145.076965	167.830536
147.080536	134.056137
148.084686	394.540985
160.085037	46.821518
166.042419	97.483215
168.057159	53.973892
186.10376	172.167923
200.119507	46.780533
220.088608	3342.68457
222.085571	502.084717
222.104202	4427.637695
246.125366	78.358109
285.138275	84.557289
286.111176	137.770035
287.126648	84.437187
296.142029	29.166893
297.136902	83.631149
298.155548	362.211853
299.149139	59.925289
305.141693	132.91507
311.151703	213.038544
325.168243	785.703003
397.141571	127.880104
451.189819	5657.132324
451.232788	46.474442
463.189789	56.059277
465.204742	3755.891113
480.216614	4210.554688
508.223663	4124.434082
510.199707	160.514984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224866
PEPMASS=374.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prochlorperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCCN2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
INCHIAUX=WIKYUJGCLQQFNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224866
SCANS=13383
28.87579	35.0
31.250395	119.0
35.538483	125.0
42.03447	295.0
42.416229	12.0
45.964294	103.0
51.615051	72.0
56.049526	118.0
56.80341	165.0
58.064083	325.0
68.303917	11.0
69.940041	93.0
69.97551	70.0
70.064812	3367.790771
70.581169	11.0
70.914078	51.0
71.513153	53.0
72.078751	134.0
82.064529	94.0
83.060646	76.0
84.08149	93.0
85.076698	54.0
86.096703	100.0
86.277504	144.0
97.076225	76.0
97.150513	24.0
98.081024	226.141266
98.087456	203.858734
98.096077	344.468597
112.097794	328.0
113.107269	2811.0
114.104637	181.0
114.677971	57.0
117.068527	113.0
141.126297	57.0
141.138794	2991.40625
141.864258	12.0
211.046707	123.0
214.043976	44.0
215.044693	138.0
219.033691	92.0
239.07486	203.0
246.003555	124.0
246.014084	252.0
246.033112	12.0
274.043396	174.0
276.039856	90.0
298.082489	11.0
374.147034	447.0
375.139435	79.0
377.139465	44.0
1022.188232	95.0
1038.284546	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224867
PEPMASS=290.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=etazolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC
INCHI=InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
INCHIAUX=OPQRBXUBWHDHPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224867
SCANS=13384
43.018192	43.762726
52.031097	132.741791
54.03326	37.656086
56.049458	252.6409
64.018402	95.912132
65.038864	254.843002
66.020088	40.199982
66.034126	119.95005
67.028946	54.992706
68.049255	68.045311
69.044548	150.652451
70.028641	117.308052
77.040939	54.226677
78.03344	212.795547
79.029388	46.306812
79.041504	643.088562
80.038124	70.632965
83.04776	38.232708
90.032867	75.659096
90.047318	58.224407
91.05468	184.728485
92.036301	74.131638
92.048782	475.294403
93.031296	73.872704
93.044815	306.373322
94.040306	237.581772
95.025124	77.440163
104.024216	43.595333
104.048889	70.882957
105.028145	36.42907
105.044357	461.782135
105.069122	72.429657
106.039818	253.597656
106.052376	566.093933
107.047379	1514.922363
107.052345	74.849152
107.059181	52.924259
108.029823	44.035309
108.044151	51.685551
109.062103	86.839508
115.053085	59.130352
116.048424	46.11153
117.045273	72.980721
117.057289	363.979492
118.039604	321.027771
119.035385	942.425354
119.047577	890.185852
119.060173	404.178833
119.071678	43.800945
120.031166	45.840416
120.045486	80.904831
120.05484	1046.904053
122.06971	103.322624
129.042084	39.453327
130.065018	107.738403
131.034607	60.370815
131.044449	45.018002
131.059494	80.326782
132.055527	361.616913
132.068115	50.996494
132.079514	88.26091
132.083954	51.948559
133.039581	60.277016
133.051147	228.919434
134.033432	79.682785
134.058426	11856.123047
134.07045	255.323166
135.054916	93.848892
143.060944	102.252548
144.055603	143.450439
145.065384	63.936398
145.075485	162.247665
146.071365	356.556335
147.041382	42.530476
147.055664	79.076439
147.066498	1618.847046
147.079224	386.627838
148.050873	753.746887
148.073212	109.045723
158.071854	43.727734
159.065659	226.563354
160.061737	411.933167
160.069992	40.611778
160.077484	150.896835
160.086319	282.257629
161.045975	1543.003052
162.090042	9984.024414
162.097626	67.663002
170.06015	69.964394
170.071533	48.408535
171.065964	72.908958
173.044464	49.596237
173.058243	91.21553
173.069214	108.288902
173.082275	269.22406
173.093338	41.499073
174.051788	57.792034
174.07045	40.312614
174.077667	358.450836
174.101974	37.298771
175.049683	74.975075
175.061172	310.889343
175.097336	45.684059
176.056854	3179.662109
176.066406	140.433411
186.077209	67.786949
187.060287	72.084953
187.074677	38.097385
187.085403	239.352905
187.102325	48.942146
188.056122	44.566299
188.081665	743.840332
188.090057	76.134552
188.095444	171.482986
189.076355	808.293701
190.084122	38.016212
190.109528	498.703979
191.052429	40.301975
201.062866	44.231876
201.113434	143.968674
202.084534	38.183937
202.109909	144.428391
203.078491	224.668442
203.093399	86.877754
204.088058	2032.301025
204.097488	75.067451
205.083984	73.36129
207.088623	66.057091
214.10936	66.959785
215.09433	49.470043
216.087875	5038.317383
216.101593	57.17802
216.107178	70.876495
216.115158	98.968857
216.126358	78.657532
217.082581	38.147976
218.140015	2948.938477
218.154312	49.999546
219.138245	59.909203
234.099396	222.438721
244.11937	11659.5625
244.128113	41.165565
244.135162	44.559158
262.130219	6051.481934
262.139282	127.458649
263.125549	89.102959
263.145111	51.687149
290.161469	2266.226074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224868
PEPMASS=369.909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METABROMSALAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1c(O)c(Br)cc(Br)c1
INCHI=InChI=1S/C13H9Br2NO2/c14-8-6-10(12(17)11(15)7-8)13(18)16-9-4-2-1-3-5-9/h1-7,17H,(H,16,18)
INCHIAUX=YALKQBRWLMDVSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224868
SCANS=13385
51.023235	123.0
77.038933	205.0
78.711815	14.0
93.056625	73.0
94.057747	53.0
94.064949	1877.0
99.789055	11.0
171.933533	96.0
220.855179	251.0
276.847565	1162.295898
276.867676	25.0
276.878143	21.0
276.901672	71.0
277.699371	64.0
278.52179	21.0
278.83905	55.0
281.257111	29.0
369.906067	156.0
371.881226	47.0
371.893341	54.0
1038.507202	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224869
PEPMASS=307.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=84545-30-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCCCn1ccc(NC(N)=NCC(F)(F)F)n1
INCHI=InChI=1S/C11H17F3N6O/c12-11(13,14)7-17-10(16)18-9-4-6-20(19-9)5-2-1-3-8(15)21/h4,6H,1-3,5,7H2,(H2,15,21)(H3,16,17,18,19)
INCHIAUX=ALCSGJCIESECFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224869
SCANS=13386
38.016315	67.246819
39.022968	1138.788208
41.038551	2039.978516
44.013313	11744.71582
44.017334	59.383202
51.023159	171.169952
52.018051	303.993652
52.023201	73.979126
53.013428	64.926918
53.025494	82.809311
53.038727	597.290649
53.04451	64.128365
54.03442	184.496002
55.017834	1441.476196
55.028999	266.39151
55.034702	125.469978
55.054321	12557.953125
57.069901	21765.576172
57.077831	110.481857
58.065071	1634.85083
63.858353	72.538582
65.038673	232.594345
66.033569	2456.109131
67.02858	909.823853
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69.044525	988.054504
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92.035599	130.040146
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122.0588	276.476715
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125.031891	1109.158569
128.028931	55.187012
131.059982	100.164261
132.05513	175.842026
132.066422	150.132751
133.063766	1174.063721
134.058441	652.400635
135.016983	173.492355
136.050095	78.482521
136.070251	100.136009
136.087112	537.934326
137.031952	92.616829
138.102692	1915.682739
146.06105	131.531586
146.07135	740.571289
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148.037842	170.799728
148.062714	76.064651
148.087234	2653.432373
149.031509	544.757629
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152.94342	283.75882
155.04277	84.456497
161.082047	236.724228
162.088959	660.758301
163.097794	16521.951172
163.111618	112.322174
164.036026	68.222313
164.093369	263.358307
165.113358	10670.65918
165.125473	85.614677
166.098022	7651.949219
171.047333	1019.998169
174.06543	111.012505
175.046967	112.533333
182.053116	63.814392
183.046967	77.794296
183.123505	2640.191895
191.054062	8561.467773
191.075699	70.344131
191.093124	26794.089844
191.110535	98.220581
192.049698	202.508041
202.058365	154.693726
203.053604	4183.866211
208.079742	952.621582
208.119583	1451.849731
217.070847	53.716743
229.070007	3567.55835
231.086365	312.691986
245.061218	55.744366
245.100647	30182.177734
245.11763	95.964958
262.131195	57.999985
272.111816	246.316223
273.053772	73.453156
273.096039	50224.628906
273.115173	290.763
290.122559	6514.850586
290.146606	95.657486
307.148651	3862.72583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224870
PEPMASS=474.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224870
SCANS=13387
22.006573	171.0
95.085266	1047.0
104.060532	42.0
104.065804	145.631607
104.070328	497.368408
116.071442	321.0
124.111557	93.0
124.125557	97.0
146.081741	95.0
149.06958	88.0
167.103592	142.0
198.148712	844.0
200.416855	12.0
205.11557	110.0
249.134583	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224871
PEPMASS=496.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ximelagatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1
INCHI=InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)
INCHIAUX=ZXIBCJHYVWYIKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224871
SCANS=13388
123.053177	97.091225
271.11853	138.02005
299.147827	106.634644
326.123016	66.570671
463.2323	229.254929
468.224274	204.492783
479.223785	274.815521
496.253204	6453.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224873
PEPMASS=495.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bometolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1
INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224873
SCANS=13390
80.948273	170.0
136.975983	129.0
260.79538	11.0
289.190582	11.0
358.870392	57.0
429.411957	11.0
497.703094	32.0
1170.119873	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224874
PEPMASS=473.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bometolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNCC(O)COc2c3CCC(=O)Nc3c(OCC(C)=O)cc2)cc1
INCHI=InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
INCHIAUX=IXJJPGSXJXQFGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224874
SCANS=13391
70.064629	739.440796
77.038933	224.408524
79.054024	1792.250366
86.060265	667.609924
88.076218	434.469696
103.054245	1042.499146
105.069649	6440.258789
107.048943	868.17627
119.049049	736.835205
121.065308	1613.986816
133.064957	3793.865723
135.044785	1619.584717
150.067276	15698.298828
150.866364	29.297575
165.091141	42913.035156
165.106216	190.451401
165.440887	29.636169
177.090652	149.510925
222.145691	45.248634
238.142212	827.226501
244.097794	276.957611
274.10791	960.369568
303.13269	297.075958
455.21347	52.87466
473.229462	889.24707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224875
PEPMASS=413.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
INCHI=InChI=1S/C24H26N2O2/c1-17-8-13-26-21(14-17)16-28-23-5-3-4-22(27-2)24(23)20-7-6-18-9-11-25-12-10-19(18)15-20/h3-8,13-15,25H,9-12,16H2,1-2H3
INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224875
SCANS=13392
38.96352	225.756607
38.967506	33.738091
305.140747	72.465919
411.2052	115.042671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224876
PEPMASS=375.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2646264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc3c(cc2)CCNCC3)c(OCc2nccc(C)c2)ccc1
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INCHIAUX=KYANYGKXMNYFBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224876
SCANS=13393
77.039337	542.994385
77.048828	55.610348
79.054482	842.850464
92.049477	94.00016
106.064987	1649.127075
107.072708	4708.69043
124.075691	316.888458
146.09581	92.464035
225.090149	123.795128
227.109894	116.943741
240.103592	43.552429
241.106888	106.844223
252.1017	35.37952
254.114777	121.176338
254.120392	86.930107
268.133026	213.218658
314.155426	97.970016
317.135529	90.391182
328.134308	62.991463
330.149292	58.309364
332.165283	197.329742
342.150085	117.601952
345.160461	89.447655
346.181824	483.135254
359.184998	62.951283
360.183899	138.486893
375.207062	3149.028076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224878
PEPMASS=300.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nylidrin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
INCHIAUX=PTGXAUBQBSGPKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224878
SCANS=13395
43.017216	122.620361
56.049129	593.05304
57.033844	178.148758
65.038551	229.436432
77.038521	500.430603
79.054123	1554.584229
91.04567	117.076317
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103.054062	716.740784
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107.0494	773.459961
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115.053665	324.546112
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133.064392	3835.809326
133.087692	95.332687
135.067566	637.616333
135.082001	239.099716
150.091232	4938.904785
150.129074	76.802353
151.073837	303.77597
282.185944	771.987488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224880
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=51352-88-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1
INCHI=InChI=1S/C18H21NO2/c1-19(14-16-7-4-3-5-8-16)12-11-15-9-6-10-17(13-15)18(20)21-2/h3-10,13H,11-12,14H2,1-2H3
INCHIAUX=IGJQEMHBYKNIQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224880
SCANS=13397
39.023758	138.539154
44.049095	146.896332
59.012344	237.879181
63.022465	232.415527
65.038582	3768.41333
65.042473	104.971275
66.046906	33.87685
77.038193	439.596039
91.025436	21.278149
91.030952	42.254066
91.041801	66.558723
91.054054	78449.617188
91.065498	1105.93335
91.331352	104.730202
91.337433	75.035751
91.588432	46.725445
91.662811	14.30935
91.687622	16.066074
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91.873764	21.166647
91.940926	13.138484
91.948792	28.982328
91.999992	58.259094
92.232498	15.203245
92.267914	11.942745
92.324493	11.514853
92.631371	13.640222
102.044907	59.801105
103.05426	1488.379395
105.068726	142.998215
115.053886	110.972626
117.056625	409.617126
117.069305	85.460243
119.049149	134.229218
119.084892	87.595078
121.06324	47.288921
122.069168	86.310295
131.048828	1568.876465
131.069458	97.397881
132.082504	243.540741
133.063141	85.398849
133.087402	166.492157
160.075623	1662.488892
163.074936	1104.445801
192.101837	1113.7146
221.094559	159.157379
284.16394	343.922913
285.1698	34.761127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224881
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=155990-20-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(OC)c3)sc2c(CNC=O)cc1
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INCHIAUX=GWLFIMOOGVXSMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224881
SCANS=13398
31.925985	10.932823
42.034351	57.919209
44.049595	2019.217285
70.064728	113.669533
72.080688	6477.855469
72.087776	102.998833
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85.085564	25.843147
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100.076065	20.779175
100.11216	26730.869141
100.119835	57.514313
100.12413	199.731796
100.79129	27.256212
101.10743	52.30278
101.260162	18.326122
253.057907	20.598759
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278.065186	114.869133
281.051697	45.713295
284.074127	247.614029
296.074036	2892.620361
296.082214	31.418713
296.093262	27.618706
296.098175	26.492199
297.068787	119.44548
323.085083	218.376862
341.095215	943.503235
341.09967	154.050964
341.116608	50.616821
342.089142	51.181934
342.094849	132.653702
357.167114	34.230621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224882
PEPMASS=601.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NICOFURANOSE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(O)(COC(=O)c2cnccc2)C(OC(=O)c2cnccc2)C1OC(=O)c1cnccc1)c1cnccc1
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INCHIAUX=FUWFSXZKBMCSKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224882
SCANS=13399
51.023235	123.0
78.033607	350.0
79.0438	59.0
106.028717	1044.0
107.183815	65.0
124.038078	73.0
1093.951416	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224883
PEPMASS=420.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-{4-[4-(3-Trifluoromethylphenyl)piperazin-1-yl]butyl}-1,5,6,7-tetrahydroindol-4-one [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCCc2c1ccn2CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C23H28F3N3O/c24-23(25,26)18-5-3-6-19(17-18)28-15-13-27(14-16-28)10-1-2-11-29-12-9-20-21(29)7-4-8-22(20)30/h3,5-6,9,12,17H,1-2,4,7-8,10-11,13-16H2
INCHIAUX=VINZTAFOBOTISG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224883
SCANS=13400
39.023853	37.398975
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422.251831	52.039051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224884
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enecadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SZSHJTJCJOWMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224884
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205.076553	289.111176
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224885
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OBHHNKJDEDCREK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224885
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224894
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224895
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016224896
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END IONS

BEGIN IONS
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BEGIN IONS
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266.07547	350.170105
272.093231	72.014725
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275.108795	97.419373
281.08606	137.400528
282.087708	75.348312
282.943329	48.275581
283.047546	41.159252
283.075134	56.617718
283.099365	24015.53125
283.117645	118.854927
283.137482	52.563225
284.083252	96.811676
284.114807	202.505722
285.107971	256.196655
286.075836	41.026871
294.056061	384.229248
308.790558	45.786995
308.804688	40.228935
308.834076	49.680428
308.869385	51.121124
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308.963257	130.724533
308.978271	100.522156
308.992615	88.00563
309.008148	136.226852
309.018768	286.303864
309.045837	380.925446
309.0784	365854.125
309.100067	33242.9375
309.230591	646.099792
309.444855	141.284271
309.478577	43.517349
309.5896	534.241211
310.058472	67.026405
310.291046	63.114265
310.386566	42.01799
311.018707	39.840603
311.051422	64.402245
311.096313	395.336273
312.080688	82.225021
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438.073578	83.339508
438.085968	158.566788
438.117889	64078.625
438.144104	905.393066
438.318298	59.177044
438.452118	36.724068
439.426331	36.580658
439.6427	48.555386
439.885468	41.694717
440.229187	100.404961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224899
PEPMASS=331.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naminterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1
INCHI=InChI=1S/C19H26N2O3/c1-13(7-14-3-5-18(24-2)6-4-14)21-11-19(23)16-8-15(12-22)9-17(20)10-16/h3-6,8-10,13,19,21-23H,7,11-12,20H2,1-2H3
INCHIAUX=NHMIZLSLXVYTTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224899
SCANS=13416
84.108742	83.774582
91.054718	14788.568359
121.064835	84499.65625
149.096054	18074.349609
149.109985	150.619339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224900
PEPMASS=351.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138154-39-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1
INCHI=InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
INCHIAUX=CUNDRHORZHFPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224900
SCANS=13417
40.924889	60.990582
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192.07077	85.409584
196.07489	368.257599
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222.102005	61.410149
223.049362	36.211742
223.060364	70.820473
223.079575	100.995636
223.08783	493.400391
224.070587	777.513
232.085358	96.776627
233.073349	221.859116
235.070648	69.059769
236.055664	55.542645
236.083038	270.122192
237.065399	61.175739
248.080154	42.151993
249.088104	258.372192
250.064484	133.07164
250.074295	82.264595
250.098907	833.769226
251.068832	257.863739
251.082474	2671.370605
252.080521	275.535645
252.094177	83.433159
260.071014	74.580444
260.08194	6123.380371
260.097992	88.208122
276.076263	200.025482
277.0867	95.939102
278.055908	39.389595
278.092224	30277.363281
278.11264	128.602859
279.070465	57.676216
279.113525	171.471542
280.105255	111.277481
280.124786	24.225445
280.472687	36.737221
351.179871	218.333725
352.183746	39.155457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224901
PEPMASS=287.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipravacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2CCCCN2CC2CC2)c(C)ccc1
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INCHIAUX=DNUYDQISHIJMLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224901
SCANS=13418
37.006584	210.970154
39.023376	1188.755615
42.034214	463.555359
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44.049896	569.164978
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53.043785	87.496986
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55.063553	1429.044067
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117.057358	779.283142
119.073944	171.757217
122.096565	988.329712
123.079521	727.454407
132.081299	1286.687622
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138.476273	487.277039
138.692261	10.733735
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139.217712	35.97049
139.321167	13.467471
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139.458389	39.579815
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150.091293	5283.312012
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172.09819	115.550301
198.129471	157.739441
215.154556	190.905106
233.162796	678.964844
233.169617	121.902588
287.212006	1518.010376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224903
PEPMASS=366.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-(2-aminopurin-9-yl)-2-(propan-2-yloxycarbonyloxymethyl)butyl] Acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(=O)OC(C)C
INCHI=InChI=1S/C16H23N5O5/c1-10(2)26-16(23)25-8-12(7-24-11(3)22)4-5-21-9-19-13-6-18-15(17)20-14(13)21/h6,9-10,12H,4-5,7-8H2,1-3H3,(H2,17,18,20)
INCHIAUX=FVFLETYYZLKYSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224903
SCANS=13420
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280.140594	20039.349609
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281.460022	10.367148
281.570251	20.779217
282.120483	3022.073975
304.174164	104.4011
322.188904	608.30603
322.195068	70.208183
322.215668	81.117508
324.11618	73.008408
324.130615	10738.074219
324.16507	59.805416
325.124298	49.887993
366.178131	1514.185791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224904
PEPMASS=396.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
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INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224904
SCANS=13421
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190.103378	274.662445
208.11319	1086.603394
234.129272	98.675682
396.172058	1710.177246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224906
PEPMASS=455.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lidanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc(C2CNC(=O)C2)cc1
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INCHIAUX=JDYWZVJXSMADHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224906
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220.113327	17611.097656
220.130203	76.134567
221.13327	54.346859
222.129288	132.448166
230.134338	391.186951
231.102249	511.806183
234.128143	60.092567
248.125778	105.620575
248.144699	9407.118164
248.154968	58.206959
289.15332	294.239563
425.223785	148.704468
437.223602	1747.865601
440.210541	79.687782
441.217926	67.057014
453.221191	276.112854
455.216705	87.376709
455.234467	47519.097656
455.260498	757.936523
456.216095	118.703018
456.222717	137.311462
456.267822	61.968536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224907
PEPMASS=480.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224907
SCANS=13424
39.580948	10.840833
44.012928	155.238052
51.023106	95.610916
77.03862	1025.190186
78.0336	1489.24707
79.054253	1131.402954
79.063805	84.876755
80.049377	154.013672
83.731422	39.579124
91.053917	178.58429
93.057022	1404.69751
93.071136	140.165344
105.041954	89.507599
106.034546	12.250177
106.04657	13.55026
106.065125	76584.695312
106.077232	812.578003
106.363976	172.206558
106.370453	119.15345
106.638916	27.782207
106.694283	14.21499
106.750519	21.173668
106.853065	45.63245
106.87661	14.408975
107.061462	213.516724
107.089149	131.486893
107.164772	10.011824
107.189613	33.869343
107.448288	15.429687
107.958168	10.900599
108.081024	83.670479
118.066856	133.150848
119.070038	85.559998
120.957512	18.252731
120.99823	70.308151
121.064659	22703.222656
121.076401	162.569427
123.091949	1359.26416
123.099457	119.97686
133.074997	221.671143
135.091156	1703.360962
135.104736	18.729507
149.070801	3869.363037
149.089218	32.575535
150.090988	738.323975
151.054642	69.961571
152.060822	662.487183
165.069504	2002.539307
166.066879	24.178961
167.085129	22914.359375
167.100159	233.610748
167.109924	42.618553
168.09787	61.53825
168.102951	135.736328
168.322525	21.325935
181.064346	827.884888
183.079117	168.477631
191.070572	72.599121
192.080414	1927.567993
193.065079	3156.611572
193.076675	217.528076
195.015106	20.374338
195.080109	2073.389893
195.09906	78.559898
209.1073	760.684631
209.115723	52.048649
209.128403	69.39045
210.07402	89.560196
210.091476	43461.222656
210.162766	16.88121
210.288956	18.904669
211.021042	21.258024
211.073868	30.864048
211.216583	17.7936
211.817429	12.101199
212.078705	75.564598
212.297043	20.443768
226.118576	38.20063
272.143463	45.601505
287.159576	63.122578
297.133331	45.807861
297.139923	341.690826
298.143463	38.200588
303.15036	553.500122
314.164154	373.179321
314.983002	53.430946
315.119598	80.015068
315.148895	32843.964844
315.169067	292.250946
316.070435	21.891035
316.188324	39.711586
316.265686	15.175747
316.616425	11.599971
316.685638	26.082518
316.761108	22.677361
317.056274	35.447163
317.143555	30.680151
332.177917	332.541626
333.17981	200.678345
462.218567	224.402786
463.210754	56.868908
463.227631	52.305412
480.227844	2454.405518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224908
PEPMASS=502.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224908
SCANS=13425
502.210388	2937.114258
503.209229	581.608398
503.242798	27.75168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224910
PEPMASS=408.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5781135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccn1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C18H13ClF3N5O/c19-11-4-3-6-12(8-11)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-13-5-1-2-7-23-13/h1-8,10H,9H2,(H,24,28)(H,25,26,27)
INCHIAUX=KAYJLGAMRRYDOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224910
SCANS=13427
65.038307	1057.899048
75.002983	137.099091
75.023895	116.389061
92.049576	8296.476562
92.057587	199.530838
92.534538	48.254711
109.076164	7391.053711
110.05999	926.134949
111.00013	2017.900269
112.995415	284.524017
120.990356	604.545837
126.009087	213.016418
128.990982	34.153194
131.007034	144.679718
135.055649	149.476593
137.003143	96.27356
139.006149	359.770172
149.015427	62.271126
152.012268	63.011555
162.010757	216.210327
163.001572	216.377502
177.023712	286.993317
178.002548	351.206177
202.015228	155.827957
223.006805	368.524628
225.004868	202.929474
229.994827	315.799194
230.015213	153.877213
237.050949	158.221878
252.013229	215.910629
252.997101	299.336792
254.996078	76.0
257.003113	127.665047
257.011078	170.572647
259.998535	75.884499
265.042145	243.461182
272.019257	946.915466
273.004456	939.454102
280.009766	173.44133
300.015167	49416.523438
300.03363	642.199402
300.291046	30.412766
300.516144	25.78541
301.233826	30.450457
301.485138	33.254711
301.754364	29.43161
302.011841	6926.114746
302.159302	23.313679
350.061462	76.981155
370.067078	121.122795
390.071899	560.715942
408.081909	240.26532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224911
PEPMASS=483.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224911
SCANS=13428
43.018047	124.397614
59.048298	59.468414
71.049316	34.544075
79.054832	27.110306
80.022728	40.143467
97.064453	50.75985
107.085281	54.150578
109.064377	59.647453
119.086243	35.000786
121.061737	60.617096
121.100677	99.350533
123.040825	117.31723
123.081917	129.476318
133.098846	60.440159
135.0784	39.262726
137.060135	35.45808
149.096542	28.599871
163.071701	51.896988
163.111389	49.448708
173.131607	62.90099
181.082138	81.922844
193.085938	48.452702
221.112732	41.553715
277.172668	31.462292
293.172211	48.851307
295.15094	60.253361
297.168427	47.848881
423.276703	40.769753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224912
PEPMASS=518.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224912
SCANS=13429
43.017796	148.0
49.905296	11.0
55.053928	245.0
67.053116	92.0
71.596756	30.0
73.067406	99.0
81.036095	90.0
81.070053	621.0
83.049034	105.0
85.064941	78.0
88.002945	11.0
91.054688	265.0
93.071564	107.0
95.085541	795.0
95.143654	20.0
97.06517	103.0
97.10231	92.0
99.042862	315.0
104.18528	11.0
105.069443	413.459473
107.08551	625.0
109.064491	162.0
109.10099	70.0
109.109192	119.0
110.103996	121.0
111.078476	75.0
114.198814	76.0
117.069908	224.0
119.084229	765.0
121.064629	89.0
121.101021	465.0
123.11644	182.0
124.884033	58.0
125.094742	89.0
131.086441	187.0
133.101135	509.938263
135.112534	50.0
135.119827	123.0
137.133698	91.0
143.084244	100.0
145.102722	184.0
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148.477173	48.0
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152.075562	122.0
153.055237	107.0
157.10379	111.0
159.114197	23.0
160.834518	11.0
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161.143402	112.0
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163.11261	482.0
171.116394	105.0
173.135742	69.0
175.110825	77.0
175.148239	77.0
177.128174	482.0
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187.113892	157.0
187.14711	144.0
189.126877	82.0
191.141907	211.0
191.180038	72.0
193.156952	105.0
197.134674	74.0
199.15094	94.0
201.126221	111.0
201.164078	110.0
211.148819	116.0
213.166519	88.0
215.143143	70.0
221.153427	82.0
225.163071	57.0
227.180771	336.0
230.189438	79.0
233.153717	149.0
242.19696	60.0
245.192123	348.0
245.200424	59.0
247.203964	34.0
247.241013	93.0
257.228058	81.0
267.207855	71.55986
267.214722	161.44014
268.451447	51.0
285.223358	398.348999
289.178986	80.0
303.231293	75.0
335.185364	55.0
407.155487	76.0
409.214844	110.0
517.368408	133.0
519.047302	81.0
519.383667	104.0
519.405151	45.0
523.159607	32.0
866.914612	11.0
876.336792	11.0
925.893005	11.0
1093.598511	11.0
1229.435913	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224913
PEPMASS=523.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224913
SCANS=13430
24.75544	11.0
41.038551	81.0
50.73867	11.0
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65.03775	102.0
81.06942	215.0
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109.064903	126.0
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123.040947	98.0
123.081017	100.0
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133.100937	110.0
137.0914	78.0
139.112427	202.0
145.10434	201.0
155.108124	90.0
161.097549	94.0
161.131454	69.0
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169.049652	101.0
171.118439	74.0
185.132874	84.0
186.10434	15.0
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208.092651	11.0
221.025055	1504.908569
222.002075	50.0
235.131592	77.0
249.116486	113.0
249.138794	15.0
253.103546	107.0
257.227142	156.0
267.117554	86.0
268.214752	63.0
277.177917	109.0
297.658691	11.0
300.145966	11.0
323.208771	70.0
325.211304	144.0
325.230804	86.0
333.204224	86.0
333.252991	50.0
334.231384	11.0
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336.10614	12.0
373.235138	121.0
388.994202	25.0
393.221558	51.0
394.140869	48.0
407.237885	83.0
433.289093	66.0
461.324493	80.0
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463.235809	74.0
465.317078	43.0
479.342316	72.0
504.300323	95.0
505.274261	75.0
523.292542	71.0
523.329651	125.0
525.299255	73.0
525.342468	101.0
715.134216	11.0
881.178833	11.0
1116.612915	11.0
1164.346802	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224914
PEPMASS=515.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEZITRAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
INCHI=InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
INCHIAUX=FLKWNFFCSSJANB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224914
SCANS=13431
295.129486	1308.692627
515.241028	14682.761719
515.35437	39.631706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224915
PEPMASS=493.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEZITRAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
INCHI=InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
INCHIAUX=FLKWNFFCSSJANB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224915
SCANS=13432
39.023861	162.866684
41.037807	90.570663
42.034306	2450.811035
53.038471	394.171143
55.029453	111.296021
55.054363	8921.40918
56.049549	16696.814453
57.033405	2337.14624
57.046864	201.5168
57.069801	362.242157
57.07539	190.666153
65.038818	398.32428
67.054298	2064.223145
68.049652	303.734924
70.065582	325.651245
82.06488	2601.610107
84.014397	142.067215
84.053223	80.948814
84.064743	53.166924
84.080956	90226.460938
84.091721	1495.221069
84.301079	31.483196
84.346474	222.077911
84.352196	190.451797
84.494049	29.316271
84.694183	30.514133
84.776588	35.259739
85.077881	657.580872
86.059982	1728.240723
91.05378	547.407532
115.05439	3321.846191
119.058807	474.8703
122.096001	402.508698
140.107117	9903.610352
142.063004	94.909859
147.055405	7522.071289
161.070084	231.205872
162.078445	264.005341
167.087799	95.884262
172.06308	370.453369
173.07019	352.566101
174.079727	116.658676
178.080292	91.488541
185.072525	594.845215
193.101303	5501.425293
194.095642	94.030937
200.093582	467.687531
213.104034	67.144005
217.123108	1003.702271
220.111679	742.863586
230.130783	294.849091
231.134033	85.254395
245.153702	98.773872
286.152802	347.891541
327.142792	115.130684
354.159241	9236.417969
366.158905	1034.093506
380.176788	548.097168
392.174927	862.679749
406.192688	858.088074
420.207123	3252.379883
432.629272	122.182953
437.202301	169.434677
437.233551	51619.863281
437.257568	797.058777
438.522583	39.714668
438.677155	34.316269
439.130402	16.799465
439.635803	23.172268
440.48584	29.457602
440.748718	19.658134
475.249176	2312.394287
493.260315	7208.916016
495.265594	302.264008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224916
PEPMASS=351.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138154-39-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1
INCHI=InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
INCHIAUX=CUNDRHORZHFPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224916
SCANS=13433
42.035069	179.342697
44.05125	4846.887207
44.056847	148.909119
70.066658	171.532715
72.081352	10544.46582
72.088684	137.014801
98.094536	107.664131
100.111961	31092.757812
100.123695	161.951736
100.617081	44.103695
100.99794	22.031744
101.226028	12.756748
101.273514	26.339828
196.075272	194.297028
224.067413	233.569351
236.081406	162.646347
250.097366	193.528748
251.080338	404.523346
260.080963	1541.240112
278.092499	7108.54541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224917
PEPMASS=287.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipravacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2CCCCN2CC2CC2)c(C)ccc1
INCHI=InChI=1S/C18H26N2O/c1-13-6-5-7-14(2)17(13)19-18(21)16-8-3-4-11-20(16)12-15-9-10-15/h5-7,15-16H,3-4,8-12H2,1-2H3,(H,19,21)
INCHIAUX=DNUYDQISHIJMLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224917
SCANS=13434
39.025532	134.972855
42.035412	239.887192
44.051281	520.666016
53.040138	1150.59082
55.055336	29630.439453
55.06332	74.759399
55.273754	14.770873
56.050514	3255.544678
56.211128	21.759401
67.05497	1004.530945
68.049454	88.132568
69.057861	237.567871
69.070107	99.072021
70.065285	222.831421
79.05484	645.922729
81.069412	344.32251
82.065475	740.19165
84.081108	54810.578125
84.091866	411.216064
84.347145	32.698853
84.952774	42.55481
85.218712	12.734863
93.070534	221.85437
95.085243	209.353409
96.08075	779.862
97.088486	801.227905
97.100182	183.314209
105.069374	742.096252
107.073669	718.119873
108.080551	166.772461
109.089134	94.193115
110.09655	7867.693359
110.109962	131.685028
117.057259	340.598785
119.084991	94.433716
120.080162	67.062141
122.095749	488.255249
132.080185	305.842896
134.096512	506.062134
136.111725	985.909485
138.127762	59262.289062
138.143082	519.828735
138.476318	36.963989
138.836777	16.072021
138.887787	37.301147
139.61351	32.337158
150.091782	2140.584229
154.12056	248.258789
166.124268	85.38623
215.151413	105.831421
287.211548	742.317749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224918
PEPMASS=584.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL121452 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(CC(NS(=O)(=O)c2c(NC(CO)Cc3ccccc3)ccnc2)C(=O)N2CCC(CCF)CC2)cc1
INCHI=InChI=1S/C30H38FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h1-9,11,15,20,22,26,28,35,37H,10,12-14,16-19,21,32H2,(H,33,34)
INCHIAUX=HFTNQVUNFHPBGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224918
SCANS=13435
67.057884	86.768127
91.05658	229.681824
95.060486	519.695618
107.066788	110.237282
133.076691	714.96875
425.163025	2425.95459
584.270508	2256.823975
586.276672	219.519806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224919
PEPMASS=380.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=87626-56-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)Cc1c2oc(-c3ccccc3)cc(=O)c2ccc1
INCHI=InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3
INCHIAUX=ZMLZQKCBYPEYMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224919
SCANS=13436
44.051273	3301.872314
44.057701	72.445427
44.11121	19.820795
51.024704	114.249237
68.997543	155.938293
70.066116	354.515106
72.08136	7960.217285
72.089638	121.778801
73.078049	45.998051
74.097488	132.704727
77.038712	549.11908
88.07415	46.911888
98.097229	163.976974
100.111977	23436.994141
100.123337	215.226181
100.881065	12.655931
100.963371	17.174982
101.820351	20.302969
105.033226	4036.449707
105.03965	50.580013
113.02417	197.302567
115.053833	93.494583
116.106148	159.579193
118.122551	2260.128174
119.002663	10.241124
121.025673	61.904034
129.070724	56.313908
131.046341	28.682341
132.711624	38.786503
132.99707	71.141335
133.028046	28457.384766
133.041977	233.790588
133.052399	24.986853
133.886887	11.036287
133.946106	12.414563
134.177734	12.901651
134.339951	18.936041
135.044067	102.209503
149.023346	80.806381
151.038269	1945.57251
159.044235	55.18087
161.021881	363.46225
179.083481	182.874664
205.048721	935.694763
206.055405	63.536648
233.094894	266.065247
235.065643	22.782316
235.075287	10282.591797
235.093933	36.786266
235.116882	27.877687
236.876556	12.310089
237.016251	14.831471
237.090363	540.643005
251.06871	21.715513
261.092072	640.90979
262.099945	40.725227
263.071075	1239.104614
264.080139	63.384556
265.087708	346.336823
279.102356	52.77858
280.104706	50.639221
281.077881	340.063873
281.0849	98.019592
307.081024	97.60701
307.096588	15351.611328
307.119354	86.238266
308.562073	15.101801
308.622772	11.612469
308.931885	11.417936
309.113373	74.899269
380.185425	2527.569824
382.849823	21.721336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224920
PEPMASS=356.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=R-96544 hydrochloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CCc2ccccc2OCCC2CC(O)CN2C)c1
INCHI=InChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3
INCHIAUX=AFZLABYDOCWQBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224920
SCANS=13437
23.055368	22.426416
37.009361	29.086145
39.025375	88.802383
41.040726	77.494209
42.036087	143.885727
43.019966	272.273193
44.051426	1540.41748
53.040443	101.133308
55.018692	108.982582
55.04298	45.647076
55.05529	1106.047729
56.050446	607.319214
57.034718	53.991707
57.058601	380.045227
57.069584	72.554108
58.030193	35.219578
58.066029	4341.645508
58.072952	55.756012
65.039497	173.650803
67.042336	408.308319
67.055092	1116.270264
69.034164	155.28656
69.070206	198.906662
70.065689	526.171936
70.070992	48.762749
71.048965	77.313187
72.044228	33.033424
72.081261	887.47522
73.052856	143.851013
74.060532	1591.828857
77.038841	520.565918
79.05439	840.327576
80.049393	201.954651
81.07029	355.010925
81.977379	29.981071
82.04351	19.570089
82.050827	41.633751
82.065453	15112.506836
82.07692	152.917709
83.048866	132.749985
83.062187	49.329426
83.073181	638.025696
83.08345	43.019485
84.074455	50.883572
84.080872	2242.961914
85.0662	42.388287
85.072144	27.912434
86.060074	2254.363037
86.066803	38.891964
87.067833	70.179634
91.054054	601.38031
93.070457	34.904049
94.0653	396.431641
95.04908	68.912178
95.073158	662.36676
96.081367	223.466797
97.063736	72.260704
98.09687	240.405136
100.005173	37.086731
100.065239	88.152344
100.069931	22.318029
100.075699	20806.439453
100.084618	90.289635
100.087997	39.366077
100.110794	60.706673
101.071594	89.368828
103.054077	229.271301
105.069656	1310.674316
107.048912	80.395912
108.081329	404.292297
110.096092	2155.737793
110.103111	27.024151
111.104568	46.438854
115.053947	138.937057
116.107552	35.734558
117.071075	102.695808
119.04834	183.980881
119.086227	94.698662
121.064575	635.971497
121.07328	23.761324
123.080376	66.731842
126.09185	40.084469
127.096207	51.319096
128.061707	120.211487
128.106857	8356.796875
128.117935	80.92849
131.048553	115.509445
131.08609	58.325298
133.060516	59.010201
133.065628	148.59819
135.080032	1895.293091
135.090454	66.738297
142.075836	112.360573
144.058304	74.680138
145.058746	65.573143
145.065109	136.394409
147.080795	413.592621
157.063904	99.911636
157.101807	80.700394
158.069839	118.343376
159.080719	307.299561
165.070572	42.832996
166.075241	52.818153
171.079391	81.48597
173.097488	29.060459
183.080536	37.435631
185.096222	760.115601
187.113968	24.48349
197.093704	124.337502
199.111328	212.548935
209.095337	49.633984
213.127686	93.623009
214.129761	22.16501
222.14624	34.948414
223.112686	67.904205
225.089066	27.210688
226.100601	39.210644
227.099823	38.772907
241.121445	194.221375
265.122406	33.979931
266.133759	93.347603
267.139191	74.060371
307.168823	78.037132
310.178864	73.140884
338.202637	74.592178
338.212128	1275.092529
338.224487	41.084049
339.23288	30.78507
356.19635	47.538143
356.222168	12882.754883
356.242493	26.80455
356.251007	21.799465
358.239655	87.361389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224921
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorpromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224921
SCANS=13438
58.066006	2629.168945
81.070557	43.391434
86.096474	1402.386353
86.105721	37.899788
214.04248	109.364807
239.077484	67.718231
246.012161	119.178802
319.105621	93.994019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224922
PEPMASS=438.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=128831-46-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2ncc(NC(=O)Nc3c(F)cc(F)cc3)c(-c3ccccc3Cl)c2cc1C
INCHI=InChI=1S/C24H18ClF2N3O/c1-13-9-17-21(10-14(13)2)28-12-22(23(17)16-5-3-4-6-18(16)25)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31)
INCHIAUX=FFKNNBNIAHVVCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224922
SCANS=13439
93.068489	32.4016
97.063171	46.552513
125.011833	134.19043
144.079742	414.034424
169.075638	75.217789
203.083435	72.379562
218.097794	73.595299
220.114334	47.794273
221.119781	80.972549
230.094467	129.864304
231.099396	148.94426
232.099258	69.212425
233.10968	74.170723
246.115707	248.060989
247.122772	408.257935
247.140808	56.376221
251.050385	56.875519
259.087311	143.049622
273.098175	64.937508
273.105072	52.0597
274.109802	93.038284
283.09967	4845.741211
283.125	20.972708
308.941071	35.399151
308.995361	27.284996
309.030121	51.453316
309.055511	80.505028
309.07959	71887.15625
309.100525	1011.621155
309.45108	20.268696
309.462128	21.306036
309.589905	33.182377
309.959656	44.771751
310.213623	19.673983
310.323822	23.901665
310.4133	13.366589
310.465881	26.59602
310.507385	19.389801
310.561554	17.583303
310.906036	46.40992
311.094299	67.265076
312.040649	13.304906
312.080414	64.714638
312.636505	17.655117
438.118378	13402.845703
438.141449	79.7659
438.175537	42.601673
438.226166	60.060719
439.164368	38.381283
439.267731	45.527534
439.287476	16.293514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224923
PEPMASS=331.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Naminterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)NCC(O)c2cc(N)cc(CO)c2)cc1
INCHI=InChI=1S/C19H26N2O3/c1-13(7-14-3-5-18(24-2)6-4-14)21-11-19(23)16-8-15(12-22)9-17(20)10-16/h3-6,8-10,13,19,21-23H,7,11-12,20H2,1-2H3
INCHIAUX=NHMIZLSLXVYTTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224923
SCANS=13440
77.039383	527.473572
91.053932	3427.445801
91.064774	91.242523
93.070641	307.702698
94.041557	216.075577
106.043411	151.578094
108.057793	293.959351
115.05204	158.12294
117.069504	327.495087
119.049988	428.748383
121.064522	17544.417969
121.077728	119.856277
132.068268	447.705109
134.072357	157.573074
147.093033	195.029892
149.077835	77.319778
149.095566	5549.657715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224924
PEPMASS=366.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-(2-aminopurin-9-yl)-2-(propan-2-yloxycarbonyloxymethyl)butyl] Acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(=O)OC(C)C
INCHI=InChI=1S/C16H23N5O5/c1-10(2)26-16(23)25-8-12(7-24-11(3)22)4-5-21-9-19-13-6-18-15(17)20-14(13)21/h6,9-10,12H,4-5,7-8H2,1-3H3,(H2,17,18,20)
INCHIAUX=FVFLETYYZLKYSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224924
SCANS=13441
39.025208	218.794586
41.040344	287.96286
43.019783	2003.376831
43.026817	33.459305
43.031612	32.705521
43.05632	296.680328
55.030003	25.759192
55.055374	788.979919
57.034771	217.892792
57.071289	851.626404
57.076366	115.957909
61.011238	10.89902
61.029594	412.935974
65.039223	378.374573
67.030357	63.877201
67.041237	42.046967
67.054878	2763.254395
82.039902	227.691544
82.044357	90.183586
85.064995	2410.034912
85.071648	48.455181
92.025414	123.237061
93.044594	64.598991
94.040314	922.576782
94.063934	30.726238
103.076195	129.62616
106.039757	133.849503
107.045853	45.310024
109.05101	2303.746826
109.058357	41.497269
109.064857	13.225111
109.075569	23.735121
115.076714	52.973717
118.062309	51.263916
119.034302	310.907928
120.057426	51.771824
121.051956	234.216858
121.066971	26.884802
127.078018	41.747482
131.062531	61.423962
132.067245	36.371014
135.055374	45.363834
135.867004	30.366388
135.972321	65.066704
136.018005	48.544743
136.044632	61.047371
136.051956	83.415207
136.061539	44485.777344
136.07547	281.703949
136.157394	18.663914
136.538849	17.123747
136.913956	36.648098
137.044632	137.60231
137.057724	15.796489
137.35054	15.122031
137.511124	13.909358
137.715073	29.681738
138.063446	108.814453
138.077957	50.445267
141.044189	40.455673
145.085892	313.341034
146.07074	111.847931
147.065735	237.694992
148.061707	2346.236084
148.073288	38.74213
148.086777	228.089539
158.070892	130.863312
162.078888	101.510368
163.095367	80.933495
173.068451	131.844223
174.078613	169.430878
175.085419	39.118629
175.09726	149.187576
178.071915	50.723392
178.109436	417.747894
185.082214	118.769379
186.078903	217.743164
187.084915	302.396576
189.095871	88.890022
190.109512	291.890656
193.070114	15.237752
200.093491	112.388565
202.108383	2853.001221
203.106964	73.862595
203.13147	15.532453
211.062698	11.613668
220.119705	3416.841553
220.128738	17.782934
238.130798	2517.408203
239.126068	72.711578
262.130157	3442.760742
264.109894	871.178772
271.083344	12.544786
280.140442	11903.376953
280.153534	40.883312
280.178131	41.578968
281.134766	36.226475
282.110992	72.63913
282.120453	1635.16394
283.110931	46.237656
322.179016	130.251633
322.187988	446.679962
323.870087	18.506914
324.118317	17.429235
324.13031	6073.415039
324.144531	17.180958
324.151733	20.482285
324.162445	101.564034
324.167175	29.360655
325.123871	85.806633
325.159821	24.863165
366.177643	661.897827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224926
PEPMASS=396.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
INCHI=InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
INCHIAUX=FPCCSQOGAWCVBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224926
SCANS=13443
80.050568	151.965973
90.033783	1801.276489
96.081131	22.922825
109.045654	109.658073
117.046165	59.216759
123.02298	268.37381
135.060852	64.596901
144.042557	80.141541
145.039551	1362.334961
145.986206	23.847145
146.005997	61.404575
146.023514	31964.384766
146.382645	33.060799
146.852158	27.162651
163.055328	70.968246
171.054077	149.695908
188.950455	46.537952
188.958786	31.250414
189.040527	95.257591
189.065536	36509.863281
189.075333	164.440186
189.082626	250.653275
189.473877	11.369066
189.605515	12.140985
189.65889	13.958396
189.896637	34.587311
190.077805	67.22541
190.102814	155.548767
190.251053	13.512933
190.32663	13.971791
190.358444	15.067553
190.87146	24.421871
191.041382	32.872944
208.113388	1533.654541
234.12944	362.486176
396.171783	2991.295898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224927
PEPMASS=455.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lidanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCC(C(=O)c3ccc(F)cc3)CC2)cc(C2CNC(=O)C2)cc1
INCHI=InChI=1S/C26H31FN2O4/c1-32-23-8-5-20(21-16-25(30)28-17-21)15-24(23)33-14-2-11-29-12-9-19(10-13-29)26(31)18-3-6-22(27)7-4-18/h3-8,15,19,21H,2,9-14,16-17H2,1H3,(H,28,30)
INCHIAUX=JDYWZVJXSMADHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224927
SCANS=13444
41.039879	87.675926
42.036167	215.107239
43.019936	62.241985
43.055939	57.898891
44.051708	196.766907
55.019531	171.921158
55.042973	44.117847
56.050503	1043.746094
58.066116	61.881615
68.050362	227.117477
69.070274	50.792259
70.065666	3468.547119
70.073547	71.461288
72.081314	364.667877
80.049881	182.545303
81.034317	43.884682
81.069603	65.449837
82.065422	306.078552
82.080238	41.459457
84.045181	266.942596
84.081055	337.989288
86.096367	197.703369
91.055634	37.567833
94.065193	140.967819
95.028313	153.596069
96.080605	556.559387
98.096573	11080.014648
98.106743	50.70042
99.105309	38.416687
103.054276	115.600143
105.069496	54.211731
106.065575	53.797852
109.044914	416.630463
110.096565	183.861526
115.055244	79.25383
117.069664	98.610512
118.065323	90.351395
120.081345	191.596542
122.038574	41.465084
122.096146	269.199554
123.024094	5424.555176
123.036438	96.615517
124.111465	199.836914
126.127022	214.720642
131.049133	108.114105
131.086807	56.33868
133.064301	108.395531
135.061417	355.540222
137.059433	142.734818
143.08548	43.339691
145.066849	45.715981
146.052765	44.465767
146.058578	87.644394
147.05809	75.184494
147.06398	40.342068
147.079041	111.685211
148.05069	355.556152
149.075272	204.690979
150.06987	105.245621
150.090851	80.608604
151.073898	66.787117
153.069687	129.556885
160.065933	69.336975
161.0616	80.547783
161.075073	182.699142
162.068451	120.800957
162.09967	43.548698
163.053146	122.661278
163.055817	287.232788
163.075226	45.778889
163.093567	60.289459
164.063568	184.516373
164.07074	58.820789
165.093063	50.183289
171.081772	85.161377
173.05983	81.556213
173.075546	125.131432
175.07579	38.214581
175.095535	69.360657
176.084	76.929466
177.070953	3129.762695
177.082367	52.572872
177.089844	66.395523
178.085785	252.394028
188.085464	205.922241
190.061371	37.299061
190.101807	94.965645
191.086502	545.338501
192.102432	90.462883
201.090271	48.094364
202.088364	43.883911
202.102448	37.264149
203.07309	46.471062
203.098038	41.065659
203.106415	412.797882
205.077972	75.505409
206.089859	82.216042
206.09848	701.682129
207.098755	54.685127
208.113464	113.359085
220.097107	59.167339
220.113327	10321.592773
220.127548	58.679321
220.134491	42.961201
230.132416	159.376022
231.094894	40.598934
231.101624	426.649841
231.109467	64.814598
234.129852	46.784801
246.125961	106.706841
248.131851	148.292648
248.144577	6502.210938
248.163132	45.815712
249.133972	69.047699
289.155304	208.303726
317.18576	72.294495
437.224091	1078.331055
438.231445	69.768356
440.212494	41.126236
453.215149	248.840042
455.113281	40.586304
455.206451	59.662258
455.213074	49.988586
455.234039	30064.498047
455.259552	208.635818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224929
PEPMASS=480.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE-0118 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCCc2cnccc2)cc1
INCHI=InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
INCHIAUX=CHDSRMIDIQABTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224929
SCANS=13446
21.380964	51.769402
51.024242	72.783844
77.038719	656.558044
78.033936	1222.733887
78.04657	195.129684
79.054306	876.568298
79.059563	187.598511
80.049889	84.211296
91.054207	125.560692
93.056343	708.75946
106.032753	60.879223
106.056549	109.469681
106.065002	41262.304688
106.077751	484.409332
106.551605	14.229532
106.751282	10.770321
106.979698	16.931366
107.063019	118.394997
107.074402	163.912521
107.116302	16.319645
107.194801	22.17485
121.064346	11497.500977
121.075729	228.321472
121.089333	54.497009
123.090981	794.075623
135.090866	1093.709595
149.071014	3039.908691
150.091522	325.502075
152.06218	405.011505
165.069855	1492.923584
167.085419	14183.307617
167.098389	104.572357
167.105774	34.797222
167.117096	44.110901
167.975876	42.112968
168.80304	18.307709
181.064362	471.634552
192.080475	1222.88269
193.064407	1459.135498
195.078842	1093.809204
209.107651	342.992676
209.997894	19.023987
210.078857	79.814835
210.091431	25878.064453
210.102417	153.341629
211.074844	156.162628
211.08403	56.839931
211.104523	159.166473
212.100616	43.102573
226.123703	86.547562
297.135925	213.796844
297.142578	36.890015
303.150787	388.847778
314.163849	169.711365
315.112152	45.689316
315.1492	20813.291016
315.170288	79.99913
316.170502	34.725967
316.676178	17.654373
332.176025	609.926147
463.223724	60.670502
480.229431	1656.276245
481.033539	12.644998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224931
PEPMASS=408.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5781135 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccn1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C18H13ClF3N5O/c19-11-4-3-6-12(8-11)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-13-5-1-2-7-23-13/h1-8,10H,9H2,(H,24,28)(H,25,26,27)
INCHIAUX=KAYJLGAMRRYDOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224931
SCANS=13448
65.038933	718.717163
75.004097	86.620796
92.049461	4628.730957
92.056633	64.756485
109.075882	4328.277832
109.090775	56.305553
110.060394	614.245789
110.999908	643.757629
111.00634	138.941254
112.997688	75.067436
120.989471	136.934555
126.008842	45.648087
129.010498	156.075409
137.001816	117.369667
139.007675	224.740707
163.005127	45.176666
178.005829	168.26091
202.007996	68.401367
217.046936	84.200165
222.023514	65.758942
223.009415	145.686111
224.999878	87.969902
229.998764	151.544159
231.996323	66.810326
245.00946	39.299183
252.013412	262.493103
252.997116	188.832382
254.995926	74.099724
257.009735	129.346893
260.000366	22.801607
265.044891	87.649597
272.01416	103.897125
272.020721	598.01001
273.004547	364.741364
273.017731	65.371231
280.009766	122.675468
299.943665	12.563035
300.014282	29392.376953
300.035797	98.983292
301.028839	91.166397
302.278107	22.125294
302.996338	31.660692
354.095032	84.636147
390.071411	302.124878
408.083038	149.365494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224932
PEPMASS=523.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224932
SCANS=13449
121.063347	124.592636
121.100441	83.298569
221.023453	447.61142
221.112778	75.874435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224933
PEPMASS=483.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224933
SCANS=13450
22.358496	11.0
80.022789	119.0
83.083389	109.0
85.030144	81.0
94.074104	108.0
103.054649	112.0
123.042198	86.0
123.070076	90.0
125.062622	88.0
148.120789	121.0
193.125473	94.0
223.161011	112.0
235.161972	120.0
236.097397	75.0
266.183075	109.0
279.159912	74.0
307.222717	24.0
335.261871	54.0
365.263336	121.0
381.222809	103.0
399.326141	88.0
412.281799	53.0
419.276031	96.0
421.25943	76.0
463.071625	31.0
479.295563	53.0
480.331085	115.0
677.543335	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224934
PEPMASS=465.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BC-7013 [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSc2cccc(CO)c2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3
INCHIAUX=KELRBTWVTDHIHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224934
SCANS=13451
43.020283	77.382133
71.049225	75.750954
107.084419	106.262955
155.104187	81.05864
235.129745	74.305679
405.260742	116.177315
447.278564	48.662884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224935
PEPMASS=515.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEZITRAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
INCHI=InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
INCHIAUX=FLKWNFFCSSJANB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224935
SCANS=13452
121.100449	137.009857
295.1297	340.58252
515.222656	188.27858
515.241394	6080.72998
516.283447	100.392883
516.365601	103.616974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224936
PEPMASS=493.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BEZITRAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
INCHI=InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
INCHIAUX=FLKWNFFCSSJANB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224936
SCANS=13453
42.035759	411.666199
53.040466	151.932281
55.05518	2426.581787
56.050579	3767.624756
57.034264	758.516357
67.054665	331.52832
69.058418	106.650543
81.070076	62.815525
82.065285	723.698181
84.08107	21492.669922
84.095261	100.875282
84.933136	53.004459
86.060059	715.644104
91.053627	151.248627
115.0541	771.757996
119.060562	179.654877
122.096954	149.636154
140.106644	3175.640381
147.054932	1895.82605
173.071869	174.863525
185.069427	164.064682
193.102448	1001.135925
217.12117	295.674225
354.160339	2539.714111
366.159973	480.163605
392.175659	98.523109
393.178772	196.515396
406.191895	104.606117
407.196777	80.162956
420.207794	798.901733
437.233337	13548.207031
437.329437	19.63501
475.248016	939.841248
492.335846	34.50948
493.259216	2068.247314
493.316437	68.168297
493.346649	12.622915
495.316132	32.43959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224937
PEPMASS=351.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138154-39-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1c2c(=O)c3c(ccc(O)c3)n3cnc(c23)cc1
INCHI=InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
INCHIAUX=CUNDRHORZHFPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224937
SCANS=13454
62.980846	65.0
80.94857	88.0
154.095016	14.0
157.167252	11.0
179.067688	107.0
179.10762	82.0
194.086182	130.0
209.120728	87.0
217.078476	76.0
231.132217	127.0
293.170868	133.0
294.141998	84.0
295.107147	18.0
334.137665	90.0
650.041565	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224938
PEPMASS=316.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clociguanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1
INCHI=InChI=1S/C12H15Cl2N5O/c1-12(2)18-10(15)17-11(16)19(12)20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)
INCHIAUX=XDTNOYLBDDCJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224938
SCANS=13455
41.0299	154.368958
43.008667	93.289215
43.020851	551.894958
55.024998	88.614777
56.044506	601.546753
58.034748	357.408936
58.059937	8074.827148
58.066757	92.055107
68.020729	1357.630249
71.056915	40.110622
73.048668	70.211006
75.039284	841.172852
82.037697	299.741791
83.032608	247.521576
83.057732	1705.075439
85.048729	1572.623169
86.032089	135.58638
98.070358	1335.677979
98.997108	71.092567
99.066048	177.970047
100.03672	2491.314697
100.048355	575.301331
100.059692	577.642029
100.088097	34.849869
108.983139	498.339294
110.979797	75.548088
110.998764	1005.702026
112.006416	162.551147
122.999184	286.944
123.068008	191.144684
124.060234	271.359467
124.997635	62.909542
125.045296	2312.577393
125.05957	207.040848
125.068863	1725.36853
125.081718	536.418335
129.009338	130.272751
139.006058	543.434509
140.093338	1085.944214
142.071884	7919.442871
142.088577	151.926483
144.960052	815.378845
146.960175	175.522873
146.976212	771.62915
148.97316	91.7911
152.014862	67.565063
157.095795	6691.275879
158.090576	208.406738
158.976196	7565.964844
158.987259	183.800644
160.973251	1831.662231
172.966415	521.310486
172.973923	77.710472
174.971024	1780.786377
174.985336	24.242725
176.967377	195.888962
186.982315	550.627136
232.028656	102.917076
234.019852	878.86676
259.015106	647.852356
261.012085	155.138901
274.050995	96.078461
316.064362	165.485031
318.071381	95.721794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224939
PEPMASS=310.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benproperine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1Cc1ccccc1)N1CCCCC1
INCHI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
INCHIAUX=JTUQXGZRVLWBCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224939
SCANS=13456
38.00515	31.869251
39.013626	520.483215
41.029987	1203.422241
42.025543	370.83606
43.009464	100.560738
43.046368	74.021881
44.042152	284.057495
50.008095	46.647991
55.0121	396.192719
55.03548	78.195808
55.048595	934.449707
56.043842	1241.478027
56.048008	59.943192
58.059795	1152.745239
65.034607	366.14856
67.049461	47.528954
68.044922	37.158569
68.055748	75.583504
69.054314	84.472046
69.065819	3364.219482
70.042671	52.217072
70.061234	2473.006592
72.077133	563.137451
77.035606	1221.708374
79.05101	521.45282
82.062828	36.080238
84.053673	48.750057
84.078194	16564.007812
84.084145	72.346306
84.089638	117.696388
84.51432	14.846253
84.769531	46.830681
84.957558	14.938214
85.085968	3219.587158
86.081863	15.868307
86.09404	7181.221191
86.1008	99.934868
86.106972	40.819012
90.995972	66.829964
91.052032	21216.558594
91.06163	166.300369
91.065788	65.843636
91.763008	13.03021
91.911438	15.967214
92.068291	27.042645
95.048019	83.967484
96.079109	819.838867
97.099083	138.14653
98.095284	847.417847
103.052391	111.006874
105.043098	26.00864
105.068642	119.57988
107.047798	3789.402344
107.053398	38.327694
107.066086	26.132545
110.09478	112.214859
111.103058	334.899597
112.111336	523.036133
115.053108	582.820862
117.068306	119.056252
119.046204	52.619614
119.084259	2056.604492
124.11084	521.234009
126.116142	17.399588
126.127159	20272.511719
126.139313	51.941269
126.805275	11.992314
127.040314	12.966058
127.053886	85.560638
127.144554	30.756622
127.271187	11.781148
127.285995	18.81554
127.808121	13.560703
128.059586	92.362671
129.069305	419.827942
131.084656	524.479675
132.056595	133.757492
141.069778	197.236435
145.064835	35.700218
147.080032	840.169983
152.062195	563.408447
155.085342	1125.598755
165.069321	2302.487793
165.987366	14.621255
166.080185	86.652992
168.054504	51.752239
176.107422	105.988243
177.113739	83.261673
181.063461	235.30545
183.080429	1242.917114
193.075485	45.912537
310.216217	12737.37207
310.238739	108.716637
310.365662	21.019041
311.607178	28.813568
311.992798	11.188334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224940
PEPMASS=356.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1
INCHI=InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
INCHIAUX=YBLIQJGXRLZBCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224940
SCANS=13457
36.997978	61.816875
39.013599	118.305099
39.818378	23.181656
41.030167	206.24057
43.046242	366.741272
44.041542	253.107452
45.025776	81.701599
50.008434	49.423096
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55.013706	26.949787
58.059414	300.177582
60.075893	32.31406
65.033844	452.314819
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72.077324	2543.894775
77.035652	3170.418457
78.043411	75.640862
79.051353	5336.083008
79.058159	135.661224
80.061188	73.334221
81.06498	19.804813
86.081055	10.261777
86.094177	5759.099609
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102.126999	87.800446
103.052704	3958.731689
103.063698	72.18084
103.0709	39.377251
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105.043251	137.90625
105.053139	80.864105
105.061569	30.807091
105.068733	55379.664062
105.080872	609.918457
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105.366776	52.870464
105.373741	39.233597
105.511024	11.565228
105.550262	20.001783
105.679367	16.268791
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106.034393	23.590736
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106.208374	11.363097
106.215904	17.116804
106.241127	24.588892
106.311241	37.884083
106.428307	13.853886
106.754738	13.538623
106.818741	10.851254
107.047531	100.831635
107.766541	10.432026
108.055756	390.184235
108.061768	26.569738
111.042786	45.332756
114.12674	15293.388672
114.13958	116.128036
114.676208	14.809418
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115.053276	155.865814
115.135201	47.925911
116.060913	33.40279
117.069153	832.121948
118.039803	126.750717
119.0485	5809.815918
119.054703	17.32416
119.059593	57.889908
119.084641	3190.140869
120.100266	27.975452
121.064217	83.206146
123.08033	779.326294
129.072617	35.665466
130.074829	111.665359
131.060318	15.490047
131.085526	638.123474
135.081192	16.951111
136.051422	1536.374268
136.059143	17.792009
145.06427	114.915161
149.060455	93.102058
151.075241	7847.146973
153.072021	39.737659
159.116211	36.233799
163.076233	153.200333
165.070267	55.407307
167.080002	77.770401
167.085495	128.680435
177.089859	116.026253
181.099426	62.945572
195.082077	27.921579
195.118408	248.385712
196.116837	28.143679
196.122391	48.113762
223.110046	304.622894
227.107132	41.679424
237.129593	58.970367
240.113861	78.900963
241.114563	16.570387
255.137985	9848.875
255.156296	39.178211
256.150665	104.271545
257.306152	19.80632
356.258331	1383.944214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224941
PEPMASS=456.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOXILUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C26H37N3O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28)
INCHIAUX=VAYJLOGCWOXMAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224941
SCANS=13458
38.0056	190.532394
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439.09906	17.339106
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456.28537	3736.55542
456.322021	62.234463
456.336487	59.076691
456.364227	31.859699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224942
PEPMASS=586.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SMP-797 anhydrous free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2
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INCHIAUX=HNRUUMLUBDTZHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224942
SCANS=13459
57.064548	275.218536
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350.18866	193.989914
368.045685	27.357416
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368.172272	71.34269
368.197021	66450.640625
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368.50766	19.428576
368.76236	166.311569
368.848419	28.002413
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369.248993	50.471943
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369.946564	25.249914
369.98822	21.193327
370.122711	18.791464
370.195374	19.184439
370.827148	62.04615
370.863098	25.076239
371.484436	20.521704
376.165924	66.876106
394.174866	2626.145264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224943
PEPMASS=517.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224943
SCANS=13460
58.06015	463.563416
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312.074066	40.926598
325.098846	7179.601074
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382.155273	79.299599
474.168854	1039.901855
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500.200562	152.523071
501.193512	39.858376
501.204468	53.621086
517.225769	76.684532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224944
PEPMASS=424.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PXL770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2
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INCHIAUX=KPNBBJGVCJQHBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224944
SCANS=13461
89.03653	9124.675781
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382.031555	327.891724
388.100494	13175.140625
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424.053223	165.160309
424.076904	51089.226562
424.099762	509.527985
424.503845	21.145346
425.266907	37.580711
426.126617	36.951775
426.925354	71.112526
427.563141	17.758205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224945
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=verilopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1
INCHI=InChI=1S/C20H26N2O2/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15/h3-6,13-14H,7-12,21H2,1-2H3
INCHIAUX=BTCHMHMCMKZOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224945
SCANS=13462
42.025734	422.01059
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151.076691	96.029503
220.134094	357.329193
234.147598	166.399261
327.206818	2083.552246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224946
PEPMASS=353.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224946
SCANS=13463
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118.062035	100.0
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737.275146	11.0
812.62738	11.0
877.928467	11.0
892.882446	11.0
1211.199585	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224947
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224947
SCANS=13464
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335.17572	606.361938
336.180328	278.648285
337.153107	842.971069
353.185425	16670.458984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224949
PEPMASS=569.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224949
SCANS=13466
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297.159668	2965.046387
300.134918	380.675934
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325.155731	1999.44458
337.154755	335.039703
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364.164246	741.789978
365.168793	272.722015
382.176208	1181.106567
383.18103	346.417267
396.191956	1866.875854
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551.298157	1152.273682
552.303406	397.75351
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593.291016	161.088837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224950
PEPMASS=591.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
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INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224950
SCANS=13467
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357.188873	382.976257
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428.227081	977.971008
438.210297	136.108398
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484.240631	1606.658813
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504.219452	683.305908
591.289856	25056.203125
591.330933	77.372368
591.545349	29.114147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224951
PEPMASS=366.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=356559-20-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1
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INCHIAUX=DKPQHFZUICCZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224951
SCANS=13468
20.475714	11.0
30.605742	11.0
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106.252731	11.0
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562.154907	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224952
PEPMASS=344.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=356559-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1
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INCHIAUX=DKPQHFZUICCZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224952
SCANS=13469
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604.314758	65.0
606.254456	64.0
607.96106	65.0
608.359985	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224953
PEPMASS=532.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224953
SCANS=13470
43.321178	11.0
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620.291199	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224954
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1
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INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224954
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158.109436	300.300598
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158.262024	39.913685
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158.31897	33.147419
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159.08075	165.74913
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160.084503	118.074844
161.060959	155.692993
161.09108	400.623322
162.088928	92.94265
163.076279	762.139038
179.071091	200.20314
185.093719	52.327652
187.075699	1420.707031
205.087204	142.84639
217.115936	299.198975
223.09726	46.70887
230.150345	303.793732
231.112915	1195.745728
249.122391	3272.562988
273.123291	1795.031738
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291.13443	5232.828125
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304.118134	47.552593
309.144379	7924.651855
321.145569	288.509705
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322.161926	199.184799
347.160126	1789.119507
348.154114	48.380917
364.873505	42.756367
365.170654	25729.394531
365.194122	206.68512
365.726013	24.49762
367.419006	55.36451
380.207092	122.586578
396.21228	68.399612
405.200195	163.630432
423.212769	7285.802734
423.23822	129.255707
452.224457	165.702332
452.241974	422.446381
453.244446	113.276146
510.280121	3032.128418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224955
PEPMASS=350.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1241914-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
INCHI=InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
INCHIAUX=DCRWIATZWHLIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224955
SCANS=13472
42.025463	261.328156
44.041317	118.522064
53.032555	4453.866211
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68.045357	148.068054
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96.0541	1417.809204
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103.041428	206.946014
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108.054459	218.845505
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117.057098	127.384521
121.030952	161.219223
122.039612	224.612488
123.023521	662.122681
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128.046799	118.436821
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249.065445	173.200607
249.080688	396.263947
250.077637	2580.908936
251.074768	143.948868
252.082962	176.965576
252.093216	12219.235352
257.109772	200.976395
261.081726	300.226074
262.076965	528.361328
262.088928	311.116974
263.083008	237.154694
263.092163	292.716675
263.098572	184.838852
264.09314	3181.899414
271.096802	325.150299
274.078339	279.634583
275.073242	385.886139
275.088715	258.618683
275.098816	92.856346
276.081421	579.719421
276.093262	260.662415
277.087555	1024.322998
277.113159	896.621094
285.113007	437.744049
286.092102	198.415131
286.114746	94.652489
287.097717	1714.714844
288.103516	319.549438
289.091675	195.418274
289.100861	1389.213135
290.095551	105.038841
291.103333	2416.818604
300.079498	113.395836
302.111572	177.652527
303.111816	200.049713
304.124725	1141.935181
312.125061	668.943237
314.095825	103.972343
315.104004	2835.36377
331.123627	725.310181
332.081451	99.93898
332.095459	264.17749
332.130219	129578.453125
332.152649	6159.947754
332.287079	139.734329
332.671021	363.514618
350.142639	268.148834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224956
PEPMASS=435.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224956
SCANS=13473
38.954163	245.887054
40.953224	39.951408
43.010487	44.336029
79.018509	31.231911
97.063805	95.705635
97.067223	36.348488
123.078697	57.075489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224957
PEPMASS=419.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224957
SCANS=13474
69.029572	119.366074
70.060944	165.618927
79.019173	121.524323
95.083778	58.06646
99.04351	72.768059
111.079407	75.442986
123.079376	37.837868
148.0746	112.990219
148.084152	68.588371
190.118393	73.330162
204.138504	44.903389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224958
PEPMASS=397.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224958
SCANS=13475
39.014019	56.300278
40.016739	32.135086
41.029934	103.030663
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81.067032	71.914307
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116.070366	53.806526
121.100311	18.911257
129.045547	1046.786865
138.128433	23.556822
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172.096359	804.183044
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226.095428	42.262039
241.078094	17.156385
269.149536	253.213882
306.16156	38.763287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224959
PEPMASS=379.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224959
SCANS=13476
70.062393	154.0
95.050087	83.0
95.209412	11.0
98.07206	137.0
111.516655	11.0
123.117058	110.0
201.734711	11.0
225.042877	104.0
235.367661	11.0
337.163757	111.0
353.728638	11.0
367.013733	11.0
379.209106	71.0
832.44574	11.0
893.464478	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224960
PEPMASS=339.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Torbafylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1cnc2c1c(=O)n(CCCCC(C)(C)O)c(=O)n2C
INCHI=InChI=1S/C16H26N4O4/c1-5-24-11-19-10-17-13-12(19)14(21)20(15(22)18(13)4)9-7-6-8-16(2,3)23/h10,23H,5-9,11H2,1-4H3
INCHIAUX=QSXXLDDWVCEBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224960
SCANS=13477
42.025902	153.806625
55.048752	1435.272705
59.045979	132.55423
67.025902	122.730743
69.066185	430.344421
81.005524	74.69339
81.041656	181.5392
83.021629	57.157875
94.036476	55.88932
95.024055	64.866638
96.053955	872.579956
98.06955	56.65662
99.016945	213.154297
124.04982	3817.558838
125.048981	69.331146
126.029503	98.100739
135.066452	165.503601
136.049149	374.585114
150.031296	56.590744
167.056503	7672.129395
179.049271	102.81575
179.056519	569.577576
207.086945	59.512421
263.146362	258.526642
263.154175	223.371078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224961
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propiomazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C
INCHI=InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
INCHIAUX=UVOIBTBFPOZKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224961
SCANS=13478
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44.041912	751.980713
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56.0438	2928.530273
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65.033142	24.347366
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105.068893	622.088867
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119.047836	62.528511
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154.989365	180.470169
171.024826	49.645691
175.043961	35.475983
196.021225	101.919296
196.027832	58.913891
197.022476	150.840775
197.029434	1996.209595
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283.050964	47.568909
296.103271	20.282679
296.111664	1275.124146
296.121338	21.675737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224962
PEPMASS=323.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=52156-73-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21
INCHI=InChI=1S/C19H14O5/c1-19(2)13-6-4-3-5-10(13)11-7-12-14(20)8-17(18(21)22)23-15(12)9-16(11)24-19/h3-9H,1-2H3,(H,21,22)
INCHIAUX=AYXKVDRDWWQQTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224962
SCANS=13479
43.010227	226.631042
68.99334	773.69342
91.051544	86.362221
103.053696	47.29163
121.028297	76.974846
127.051743	39.869259
128.062851	62.435696
129.069336	362.570282
139.054337	67.814819
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155.084198	147.922455
165.069061	658.900574
169.069336	135.335739
178.076721	40.811829
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180.057236	113.927841
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189.071732	216.873947
191.08577	607.028259
193.012131	85.863312
193.065353	29.139893
193.099319	59.413601
194.071869	205.003891
199.074783	42.260056
203.0849	101.069626
207.053452	67.757469
209.096741	291.226074
221.06189	69.887192
221.093445	110.303093
227.107834	185.37886
231.08223	15.098856
233.09375	67.389267
234.068298	62.028519
235.07515	163.416885
246.048325	55.327938
262.05838	50.491955
263.07196	113.058014
277.082062	90.209656
280.068695	102.80677
280.074829	27.654526
281.081879	332.12558
283.06134	262.172455
290.05365	143.686218
290.064331	77.408989
293.040497	672.720947
293.052704	284.264404
294.05127	792.284424
294.072906	63.289745
295.097534	371.763092
305.081299	2306.836182
306.096375	38.758823
307.059753	1442.482422
308.053497	70.182922
308.067932	5834.125488
308.240936	14.197897
309.195221	16.383585
321.076172	197.761383
321.086121	80.160484
323.091431	9647.995117
323.106995	64.78083
323.115234	38.25502
323.153015	12.313403
324.111176	181.732437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224963
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)
INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224963
SCANS=13480
78.030693	616.444885
80.046646	25.147913
91.053032	259.554016
104.046242	108.890999
106.027069	634.044373
115.053688	386.107269
116.048897	266.258759
117.06839	202.100601
128.062378	40.261017
129.056564	51.133278
131.071686	66.557472
142.063858	97.050171
143.072098	233.062363
144.080795	3121.093994
145.076767	71.487396
155.059631	91.031975
169.075394	132.140747
172.075302	773.630249
183.055969	77.941383
203.08432	39.855343
246.756821	44.175732
246.976837	38.267296
247.015427	12.143226
247.05336	48.213341
247.097382	67.663506
247.109711	81.438568
247.122879	42624.289062
247.138641	120.987457
247.579453	12.973837
247.588242	30.318529
248.0065	11.778403
248.109039	53.608673
248.147842	36.530716
248.265839	22.007574
248.27684	12.087166
248.299118	18.238131
248.474869	23.148878
248.739075	24.583973
248.777969	22.230478
248.955383	16.198334
249.133331	41.035126
249.213974	30.708982
249.623688	18.897709
249.973694	17.632683
259.084076	56.153084
260.093628	170.985229
261.096405	23.388462
274.765991	12.024285
275.097839	35.096111
275.118134	29786.464844
275.139282	44.953411
275.664703	50.146965
276.082855	16.668125
276.092896	24.877571
276.100372	30.964575
276.203461	14.7142
276.418854	29.028694
276.447571	23.517008
276.468811	10.115605
276.499451	11.427909
276.519196	25.157188
276.58548	11.365674
291.134705	148.10965
361.141113	42.755745
379.157532	112.25209
380.152008	66.837929
397.172821	62.654137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224964
PEPMASS=456.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flezelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
INCHIAUX=HQFSNUYUXXPVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224964
SCANS=13481
41.91399	11.0
44.040768	123.0
69.066689	83.0
79.052025	112.0
81.066147	254.0
86.056396	117.0
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105.069214	765.0
109.063896	54.0
120.044998	342.0
148.112839	124.0
151.037186	111.0
174.89679	16.0
188.107544	159.0
202.158829	631.222229
205.407486	35.0
228.052185	12.0
264.035919	11.0
293.126526	113.0
335.153748	121.0
338.134827	68.820648
338.141144	153.179352
439.256409	12.0
456.228058	78.0
456.243408	216.0
456.281738	46.0
457.288788	94.0
513.078186	11.0
713.738403	11.0
916.486511	120.0
1016.457886	11.0
1053.540771	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224965
PEPMASS=334.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bromfenac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224965
SCANS=13482
51.016838	125.017769
75.020691	54.93692
76.026772	113.158836
77.035675	2109.395752
78.030838	275.415009
79.018509	31.712776
97.446739	10.444812
104.047989	5203.612305
104.055328	110.190231
105.031883	98.208168
105.043777	173.774048
132.044098	9208.099609
132.052902	115.79715
132.058441	49.99622
150.054886	115.108452
154.948517	596.782471
160.039001	738.887573
164.065063	51.857796
165.070221	86.590538
172.960678	79.270432
174.95752	67.522873
178.050156	148.751938
180.081024	1560.95752
180.088913	56.678898
181.065735	75.380562
182.943939	2204.980713
182.9543	230.666321
183.067139	94.100952
184.940674	238.064911
190.063766	60.046638
191.072418	25.532988
208.075882	890.756897
209.082993	2939.519043
237.077744	54.055805
242.976624	18.963741
260.008087	63.713787
277.766571	12.033388
286.988617	84.478638
287.003326	14.133314
288.001678	18885.546875
288.013672	32.876438
288.020447	122.42585
289.999329	4443.595703
290.021454	72.645317
290.041443	38.376575
315.996246	676.327393
316.014618	44.35323
316.984772	36.775414
317.995422	46.93718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224966
PEPMASS=315.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bromfenac [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224966
SCANS=13483
37.135189	11.0
59.171013	11.0
71.063889	98.0
79.052025	78.0
80.944397	134.0
84.077492	91.0
168.313232	11.0
179.13028	38.0
185.744507	11.0
208.001999	11.0
276.490662	11.0
286.110382	11.0
324.02536	20.0
446.076813	11.0
447.192078	11.0
485.095245	11.0
553.533997	11.0
718.647583	12.0
771.523865	11.0
1104.25415	11.0
1114.170776	11.0
1130.205444	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224967
PEPMASS=327.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumadizone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224967
SCANS=13484
39.013584	779.316833
41.030125	949.954712
43.010468	180.558838
43.046482	314.59082
45.025684	284.584167
55.011559	229.07785
55.048786	561.961365
57.027126	138.106812
57.064316	672.430908
59.043831	240.776703
65.034531	3835.401367
68.993706	612.38324
69.066338	2857.582764
71.007568	54.470127
71.0811	120.828003
73.061577	1202.677734
77.035713	773.362122
80.046822	627.251038
83.045898	93.251053
87.005104	407.556427
89.019783	93.920944
92.047531	6355.067383
93.034088	127.4478
93.055397	30787.945312
93.067154	137.575043
93.336662	15.065178
93.812119	41.409172
94.038109	160.339767
94.072441	68.312012
96.079552	130.40918
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104.048363	464.74472
105.056389	565.889526
106.029999	300.372955
107.059311	1240.634521
115.037079	92.776703
115.053146	107.488228
117.056793	207.065186
119.071205	98.167778
120.043251	551.284851
125.05854	418.313812
130.065079	334.320465
132.043533	410.446594
133.039536	305.87085
133.051804	1368.578613
139.052414	107.153893
140.050049	251.529877
141.067413	306.799042
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146.061356	385.656006
156.083374	132.231735
158.095718	72.907059
161.047745	816.449585
166.064911	1377.331665
168.070023	236.676331
168.080963	5105.282227
168.088486	244.057159
174.055481	262.235962
175.12326	87.013878
179.056381	167.966812
180.079163	179.978958
182.083923	1025.10437
182.096039	87.223297
183.091965	2763.5979
183.106934	131.772476
185.107422	5727.279785
186.215729	17.55341
192.070007	209.354446
193.076309	1240.68689
194.060242	997.939026
195.091385	251.219147
195.097702	122.274521
207.091812	540.84613
211.087082	6673.948242
212.10733	16.065178
216.103531	145.468918
221.113876	102.502113
234.111969	154.385635
235.087128	204.431503
236.06694	101.697647
248.128586	77.302353
252.0896	202.697647
253.098312	1519.463257
253.17038	104.818344
263.154175	1712.301758
265.171722	226.292191
293.138184	115.883957
309.160614	1224.953613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224968
PEPMASS=349.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumadizone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224968
SCANS=13485
77.035332	708.403931
77.044861	89.003395
93.055313	96.810501
105.032463	986.557861
108.988937	347.101288
115.038918	971.707886
137.056793	90.354126
156.041489	288.907471
165.049835	132.636124
165.057465	86.197342
200.033371	108.27652
201.038681	204.382614
212.103592	77.930862
214.046494	228.599747
332.121979	45.161182
332.132904	50.160374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224969
PEPMASS=433.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL964016 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2c(=O)c(C(=O)Nc3c(C(F)(F)F)cc(N4CCC(C)(C)C4)cc3)c[nH]c2c1
INCHI=InChI=1S/C22H23F3N4O2/c1-13-8-18-26-10-15(20(31)29(18)11-13)19(30)27-17-5-4-14(9-16(17)22(23,24)25)28-7-6-21(2,3)12-28/h4-5,8-11,26H,6-7,12H2,1-3H3,(H,27,30)
INCHIAUX=YFNMNJHCEMBBAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224969
SCANS=13486
39.013039	112.0
39.94001	11.0
68.768066	11.0
103.798058	65.0
104.487289	72.0
119.058777	530.209106
135.044693	50.0
139.07515	105.0
147.054504	400.0
175.019363	125.0
175.050476	4177.614258
175.580811	11.0
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177.040649	51.0
217.11496	11.0
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259.138458	188.0
362.442535	11.0
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414.304596	69.0
415.172913	165.0
432.210999	67.0
473.172882	11.0
602.875488	11.0
624.413025	11.0
676.033752	11.0
941.892029	11.0
1132.973633	11.0
1157.675903	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224970
PEPMASS=344.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=356559-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1
INCHI=InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)
INCHIAUX=DKPQHFZUICCZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224970
SCANS=13487
39.015957	96.365089
41.032619	111.137512
57.066395	729.33197
65.035721	1462.223389
67.052193	76.817108
77.03669	841.586243
79.05233	1694.400146
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106.053856	76.198723
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117.043724	123.754066
119.06015	186.028183
124.074898	410.48587
129.044739	180.239578
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132.066895	127.897003
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156.055984	374.044403
159.091019	99.693535
165.058258	84.114182
166.066055	82.941124
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169.062134	309.441162
170.06871	123.553413
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171.073746	147.778885
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180.08197	273.007111
195.067154	121.841652
207.094543	212.454849
219.078278	356.116943
220.086075	214.350861
234.103195	980.68512
261.113708	6051.94043
288.111633	216.893814
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288.138306	35.869797
288.148499	101.108955
289.721863	14.920516
314.140594	1733.251953
315.13501	52.643303
328.135315	32.733292
328.156586	6341.255371
329.150269	161.09549
329.164032	9007.918945
329.188782	74.938881
329.272705	10.186255
330.176178	31.065819
330.755646	20.165096
343.908508	67.600189
344.066284	47.687469
344.088715	135.954285
344.127472	34.544331
344.1362	38.864952
344.158997	72.582916
344.187714	79964.570312
344.210266	1928.534912
344.65036	11.054402
344.727417	28.98534
344.737915	57.563511
344.819061	47.113373
344.946167	20.351
345.290955	36.611458
345.541504	36.560188
345.554321	36.205475
345.565796	43.559132
346.013153	22.198231
346.028046	31.866175
346.41153	16.785492
346.811188	21.028458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224971
PEPMASS=316.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clociguanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)N=C(N)N=C(N)N1OCc1cc(Cl)c(Cl)cc1
INCHI=InChI=1S/C12H15Cl2N5O/c1-12(2)18-10(15)17-11(16)19(12)20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18)
INCHIAUX=XDTNOYLBDDCJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224971
SCANS=13488
42.028358	130.202103
43.023552	325.009888
55.02486	95.91951
56.045647	300.261993
58.036655	534.772034
58.061569	4265.878418
58.066566	86.397743
58.070156	48.423077
68.02198	1032.673218
70.037071	53.748692
75.020943	120.372993
75.040764	416.149078
80.945908	60.59029
82.038666	206.133698
82.94281	70.277176
83.033485	12.042104
83.059166	1136.770386
84.054062	70.534775
85.049713	554.234924
89.039146	54.424049
98.069473	747.077271
98.077721	62.897781
100.037064	1420.328613
100.048615	211.90683
100.060425	522.992737
108.983162	297.279663
110.998039	694.394043
113.080688	165.656448
123.000168	339.81897
123.065834	204.366684
124.06031	131.690506
125.045959	1327.521973
125.068825	1500.771362
125.083847	285.211121
126.992088	101.916321
129.011169	114.292526
139.006287	212.348419
140.09256	572.50531
142.072067	4950.376465
144.96019	515.681763
146.975739	637.895752
148.973068	116.823677
157.095886	4077.475586
158.976196	5206.253418
162.971634	23.625822
172.958359	71.454216
172.966141	285.604797
174.970779	891.98468
176.970215	116.405884
186.981232	173.690536
191.995895	60.877506
229.004059	183.413345
234.022293	400.593933
259.014771	367.444733
299.045197	100.252113
316.071442	291.114807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224972
PEPMASS=341.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propiomazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C
INCHI=InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
INCHIAUX=UVOIBTBFPOZKGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224972
SCANS=13489
39.017334	74.985817
42.02813	304.920013
44.043484	391.843109
44.050816	41.51894
56.045784	1960.621216
56.054413	39.969952
57.029564	160.44043
58.06163	745.210754
70.062759	486.580292
71.070557	9606.178711
71.081711	78.897865
72.028557	67.859581
77.03669	64.087463
84.079086	1483.012207
86.068161	66.909744
86.094879	29369.160156
86.106323	270.215973
87.068275	16.253542
87.091354	138.361847
91.052994	36.00729
105.06971	404.00827
197.029266	1469.22168
218.060074	108.90345
224.053116	261.976013
225.023132	81.481956
239.075684	1444.237305
247.051849	204.510254
254.049133	34.160973
254.063614	5842.544434
254.082138	24.302816
255.057297	50.5383
255.078659	110.864296
256.058044	133.895309
264.135345	20.384579
281.086853	63.894062
282.039276	137.291916
296.110657	1014.447388
325.09964	104.409332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224973
PEPMASS=323.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=52156-73-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc3c(=O)cc(C(=O)O)oc3c2)-c2ccccc21
INCHI=InChI=1S/C19H14O5/c1-19(2)13-6-4-3-5-10(13)11-7-12-14(20)8-17(18(21)22)23-15(12)9-16(11)24-19/h3-9H,1-2H3,(H,21,22)
INCHIAUX=AYXKVDRDWWQQTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224973
SCANS=13490
43.013119	40.791744
68.99472	253.729538
69.068748	10.810961
91.053055	21.829594
115.00177	28.798908
128.061966	44.424427
141.069443	19.129328
141.073563	52.478142
151.053314	21.855309
152.062302	74.109093
155.086197	15.693293
165.070374	235.120911
167.086334	17.992422
169.067535	24.584772
179.083435	41.177338
181.102219	48.520027
190.075623	20.51635
191.084869	116.099937
193.063446	32.458645
194.074326	64.337021
209.095276	39.314056
211.075058	15.767679
281.079742	89.969849
283.060638	26.025627
293.044556	102.228577
294.050476	115.943321
294.058594	33.999928
295.093597	102.624748
295.103638	35.174263
305.080536	262.482483
306.078979	21.4
307.059082	194.947906
307.067017	40.814266
308.068024	1142.435913
323.081055	38.016144
323.091919	1919.848633
323.107635	34.593807
323.11618	42.01931
324.085907	58.966724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224974
PEPMASS=310.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benproperine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1Cc1ccccc1)N1CCCCC1
INCHI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
INCHIAUX=JTUQXGZRVLWBCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224974
SCANS=13491
30.760008	37.251369
38.008839	75.646599
39.016293	34.109913
39.016685	169.673965
41.032501	879.884644
41.038933	29.543646
42.028141	370.216919
42.031975	109.461777
43.048416	76.532478
44.043583	281.336151
51.018555	81.573692
55.014015	414.718262
55.049881	731.393616
55.056503	65.402245
56.045708	791.92395
57.058617	66.604141
58.061508	1000.04541
58.070812	26.502529
65.035843	188.751053
67.052078	56.63755
68.048172	53.362274
69.050713	40.046005
69.067421	1800.228516
69.075005	99.56591
70.062798	2069.60376
72.078728	382.985382
77.036545	854.048035
79.052208	472.330505
82.063324	70.236053
84.079315	10741.410156
84.089577	84.500587
84.607956	23.186611
85.087036	2440.727051
86.094872	3882.11792
86.105972	33.338058
90.92038	25.161221
91.03627	49.876987
91.044502	108.003586
91.052917	14436.4375
91.061165	187.587021
91.0681	137.968246
92.044785	16.56785
96.079407	535.674316
98.095589	487.39505
103.053284	95.918816
105.031151	89.695656
105.04377	17.949436
105.068108	78.48819
107.048454	2926.299805
110.094353	105.410355
111.103989	374.22171
115.051903	283.163544
117.069458	67.48111
119.047165	39.856117
119.085442	1391.852295
124.111488	543.067566
126.109802	30.246864
126.127449	14839.868164
126.136528	81.747169
126.142532	26.245565
126.275459	25.164246
126.69326	25.857569
126.907997	21.470636
127.055183	91.964111
128.1436	35.56419
129.068008	555.520874
131.082428	118.212036
131.087204	212.074432
132.056747	137.411713
132.065994	46.262779
141.071091	188.237274
145.066193	48.634933
147.080139	628.413757
152.061813	366.513885
153.069656	180.645844
153.07814	51.718048
155.060303	68.906395
155.085358	1172.824341
165.069778	1829.394897
165.077621	54.012589
166.078003	136.819702
168.055038	56.58791
176.106491	55.634403
181.060181	111.291977
181.066406	168.750259
183.079636	921.707947
193.075531	63.792812
310.205139	136.877518
310.216309	9633.733398
311.232208	46.868389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224975
PEPMASS=356.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1
INCHI=InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
INCHIAUX=YBLIQJGXRLZBCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224975
SCANS=13492
41.033348	111.350525
43.048893	323.07782
44.044003	579.037598
45.028187	112.950775
51.019672	112.093719
58.061836	328.609894
65.035606	353.503632
67.05127	105.433868
72.078728	2448.216553
77.036644	2496.252686
77.041748	51.941624
77.049179	74.560425
79.05265	4430.541504
79.058327	101.743828
79.063545	33.131668
83.047272	28.000458
86.088821	54.292675
86.095009	4972.61084
86.103271	84.803802
86.516617	19.344437
87.089668	20.105028
91.039574	34.692829
91.052963	11792.901367
91.063087	235.690094
92.021667	52.700775
93.068726	110.635544
95.048233	612.115479
95.05854	40.322617
103.053566	2730.663574
103.065598	94.425285
104.923073	35.804489
105.032043	29.696079
105.045036	72.300781
105.048973	34.237183
105.058456	23.753462
105.069283	44999.433594
105.081879	425.292358
105.155701	36.507511
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105.375824	13.032719
105.521408	13.029544
105.528267	14.830317
105.540993	24.348911
105.639847	13.737227
105.745041	10.392667
105.765999	11.991318
105.803383	21.451172
105.835068	18.996201
105.872581	12.934504
105.956268	12.842583
105.987602	20.470028
106.037796	12.271823
106.053482	32.870064
106.079781	24.667284
106.1474	10.706858
106.186363	30.446177
106.229248	14.030685
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106.831528	11.209181
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114.678413	18.556854
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117.069023	714.391174
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118.040215	95.145493
119.048752	4633.910645
119.059868	34.756191
119.085464	2524.599609
119.088753	20.343699
119.095909	20.098022
121.064743	150.587982
122.068993	40.893986
123.0802	561.623535
129.071564	131.238266
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132.09079	45.378555
136.051605	1003.30011
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141.069443	45.398071
145.062744	16.084236
149.05986	110.797867
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150.88974	24.16312
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155.086197	43.297466
163.076813	168.734253
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166.077667	27.618019
167.084824	125.292717
177.094162	103.037186
180.092484	43.905102
194.073441	68.48922
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196.119064	29.646967
204.09436	19.624886
207.078415	62.338764
223.112061	250.786972
226.097809	31.39876
255.123489	43.596195
255.138275	7717.553223
255.153305	13.523631
255.1604	25.407352
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256.154877	21.818621
257.153656	31.698114
356.258728	1191.007812
356.288452	40.957111
357.257111	15.793334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224976
PEPMASS=456.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOXILUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C26H37N3O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28)
INCHIAUX=VAYJLOGCWOXMAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224976
SCANS=13493
38.010101	72.463188
39.016418	403.48465
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65.035057	159.964508
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120.044014	5904.434082
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151.039032	18487.566406
151.0504	447.963287
151.07605	59.131081
162.054245	38.71035
163.087051	117.595932
165.044159	67.307945
168.065186	223.296494
188.107376	5798.089844
188.116882	18.395502
191.069885	53.389492
205.132767	221.574448
219.100708	63.809483
338.124329	106.063034
338.138428	16920.380859
338.161072	108.75901
339.048584	13.592806
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339.454559	17.140421
340.148499	87.381088
340.684509	31.087114
355.165802	2186.407959
355.188324	29.860386
356.149719	1465.335571
356.189514	45.04351
415.244904	33.852638
439.24646	124.91346
439.259705	3337.000488
440.271423	221.4897
440.296875	34.184734
456.286133	2814.668945
456.302612	35.390533
456.337433	89.212021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224977
PEPMASS=586.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SMP-797 anhydrous free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2
INCHI=InChI=1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42)
INCHIAUX=HNRUUMLUBDTZHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224977
SCANS=13494
57.066151	72.492401
135.05545	63.919342
150.113968	67.650787
193.170044	350.088776
193.177368	29.507042
236.08284	54.54525
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252.073547	42.76429
253.083298	28.510303
254.085693	14.676229
254.092087	109.871658
266.094025	52.062157
280.073547	60.925823
281.076569	47.332024
294.121033	118.661682
310.156952	33.365288
312.121552	36.764767
312.1297	21.152782
312.134552	2553.991455
312.144775	93.981178
312.157928	30.616646
313.127747	39.509388
313.133911	10.362772
314.133698	19.797552
320.105835	49.607056
336.134857	115.329636
338.112335	175.989853
350.188843	20.383526
368.179382	36.335049
368.197235	17466.837891
368.219666	127.621223
368.248291	20.6105
369.176239	32.186371
369.657074	10.290686
369.736877	10.155672
370.144073	20.925104
370.187866	13.129899
370.249878	14.683919
394.176605	951.257507
395.188171	29.873487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224978
PEPMASS=517.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224978
SCANS=13495
27.036295	69.0
32.643761	82.0
36.513435	107.0
38.9813	69.0
58.061947	721.0
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118.068878	138.0
118.773056	136.0
119.038521	164.0
119.048737	39014.804688
119.060791	772.0
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120.350113	75.0
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172.089035	78.0
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191.057785	67.0
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207.057831	104.0
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208.023972	99.0
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211.015732	138.0
212.080261	132.0
218.013107	72.0
219.018402	105.0
219.059479	224.0
228.174789	70.0
231.02005	205.0
233.164932	121.0
235.065796	92.0
247.051315	3808.843018
247.069443	204.0
247.178482	245.0
247.185883	108.0
248.048691	268.582642
269.035095	101.0
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273.045502	83.0
281.04007	366.0
282.047852	194.0
283.036133	71.0
283.053345	823.532715
284.040131	144.0
285.058472	122.0
292.107391	102.0
293.098724	60.0
297.1026	80.0
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325.098633	6456.497559
326.08017	124.0
326.565338	64.0
338.115112	79.0
341.122375	76.0
343.129791	91.0
363.231293	157.0
364.150818	89.0
364.249725	102.0
368.141876	101.0
382.16394	110.173912
384.157318	91.0
427.202423	86.0
474.171143	992.427856
502.191833	194.0
517.234436	192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224979
PEPMASS=424.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PXL770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2
INCHI=InChI=1S/C23H18ClNO3S/c24-21-17(15-11-10-12-6-4-5-9-14(12)19(15)26)18-20(27)16(13-7-2-1-3-8-13)22(28)25-23(18)29-21/h1-3,7-8,10-11,26H,4-6,9H2,(H2,25,27,28)
INCHIAUX=KPNBBJGVCJQHBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224979
SCANS=13496
59.045719	104.0
63.019974	120.0
89.036865	682.0
91.053871	109.0
99.007904	105.0
105.032501	84.0
109.064056	80.0
117.033035	900.621094
117.045425	126.0
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119.048805	105.0
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145.027084	280.0
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185.042511	79.0
187.097061	92.0
204.060699	85.0
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214.070221	116.0
215.05069	146.0
220.044632	98.0
225.03743	91.0
228.060928	38.0
230.019531	112.0
237.071106	29.0
240.007126	179.0
242.062851	204.0
256.001984	104.0
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263.027985	56.0
270.769043	40.0
271.068909	101.0
277.689819	26.0
282.2836	101.0
291.195435	74.0
317.101288	72.0
319.112579	71.0
326.122711	80.0
331.914429	43.0
340.945465	21.0
342.091949	59.0
343.074524	89.0
346.071564	32.0
360.104492	325.0
370.082092	81.0
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373.079346	142.0
376.052155	108.0
388.100708	1671.0
388.342926	67.0
390.922272	28.0
396.081635	70.0
406.066162	169.0
422.818359	42.0
424.078278	5456.0
424.098206	112.0
424.12085	41.0
425.389709	24.0
425.493378	24.0
426.09256	57.0
709.800598	59.0
711.751831	23.0
946.508545	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224980
PEPMASS=327.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=verilopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2CCN(CCc3ccc(N)cc3)CCc2c1
INCHI=InChI=1S/C20H26N2O2/c1-23-19-13-16-8-11-22(12-9-17(16)14-20(19)24-2)10-7-15-3-5-18(21)6-4-15/h3-6,13-14H,7-12,21H2,1-2H3
INCHIAUX=BTCHMHMCMKZOQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224980
SCANS=13497
42.02813	609.257324
51.018555	126.330772
53.034725	79.555695
54.029163	95.709717
65.035362	87.937569
68.047188	70.456627
77.036774	3207.756592
79.052429	735.643372
80.04734	552.657898
91.053055	2138.550293
92.049072	903.766296
93.055817	2262.72998
93.068741	3411.597412
94.057716	122.393524
94.064102	3426.865723
94.070595	90.747261
95.074295	47.352104
103.053528	11386.486328
103.069901	53.485809
105.043777	131.812851
118.064461	2699.856689
119.690811	15.245357
119.982582	16.330214
120.052795	62.452343
120.080544	85669.640625
120.094215	1098.736084
120.831154	18.698765
121.07428	230.427353
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131.059738	23.28269
220.134567	105.811745
234.148575	61.442947
327.208038	1378.115845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224981
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224981
SCANS=13498
42.027809	211.297714
44.04361	91.62365
51.018333	218.310745
54.029625	450.299835
56.046051	195.116806
68.046913	337.941376
69.041878	116.860481
70.063248	157.871552
77.036736	4239.614258
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79.051308	942.775208
81.032051	254.450195
81.068161	66.621948
83.058594	507.795349
89.037331	63.797493
90.045135	650.85321
91.053307	2899.661377
92.04966	207.881592
92.063034	357.426392
93.06852	850.705322
94.041595	357.542908
95.0597	67.361603
97.074196	277.473236
103.053444	2929.80957
103.061485	57.201954
104.048782	1404.368286
105.033012	1742.89624
105.044945	138.43512
105.069366	994.252319
106.06353	832.960449
107.048157	1079.804443
108.044426	63.997135
108.291092	19.609507
115.053177	852.525879
117.05629	514.289795
117.069168	1162.427612
118.041588	241.124054
118.064362	2249.097168
118.07383	152.240799
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120.040588	87.718925
120.056854	286.371735
120.080444	5283.700684
121.063927	2235.740234
122.033684	15.721569
122.060265	400.210785
127.05394	116.704811
128.048004	364.118164
128.061523	574.045471
130.06514	3348.760986
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133.027969	48.646343
133.065338	442.602478
134.060104	757.152222
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146.06012	1186.146484
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148.07547	30964.603516
148.10379	52.291912
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149.023407	164.589691
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151.075073	3901.589844
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159.042603	340.901855
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172.075073	1669.25769
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174.067383	569.746704
174.091476	6188.848633
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176.090546	73.863243
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188.094894	869.597839
188.105698	53.981758
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190.086716	372.002655
191.106659	150.521622
200.092133	57.555843
201.101303	767.371887
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202.089081	71.364792
203.094528	226.162659
204.101852	1123.306274
206.117218	2180.654785
216.100571	69.009918
218.117279	380.449951
220.136581	108.380638
230.118881	38.990223
231.111786	72.429741
232.116791	57.859043
232.134338	370.894867
233.128326	131.405472
243.113647	67.356285
247.143661	88.480835
259.1427	93.658073
266.11145	12.268412
267.100708	389.416504
284.12619	258.065674
294.111847	61.538322
296.130066	79.94445
308.12793	114.488365
309.16391	72.542145
310.134003	34.272057
310.145355	763.740295
327.162933	104.393661
335.174561	147.240402
337.158234	136.425995
353.186951	5136.571777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224982
PEPMASS=591.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40)
INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224982
SCANS=13499
109.048752	65.626366
169.062088	88.904335
300.166809	99.761681
357.186157	122.839264
428.226227	103.03849
484.227905	110.744705
484.245361	258.663177
573.275757	46.520878
591.290771	4422.729004
591.317749	92.897308
592.272461	249.72821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224983
PEPMASS=569.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40)
INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224983
SCANS=13500
42.028675	152.727448
44.04422	102.487587
60.077564	46.641502
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115.051399	21.071262
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117.070946	102.432487
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119.048378	1023.730469
119.072601	794.398682
129.06601	438.430267
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136.060349	24.65963
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136.088333	188.438126
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143.044357	84.42038
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202.088654	81.808174
207.113083	4008.655273
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235.128418	66.288658
247.106552	365.310211
249.089478	48.476555
258.127319	33.632828
262.155823	356.118347
264.137207	36.568356
272.141602	67.412987
273.124603	317.597229
278.186157	1350.072876
288.164948	19.630531
288.171936	58.330215
289.182922	71.925201
290.149841	1763.440308
290.158539	59.864185
291.147705	52.813217
292.12912	4118.977051
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297.157349	176.612259
297.162903	418.417542
300.171692	501.593933
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317.193604	37.88945
318.145203	277.437103
325.153412	23.625132
325.15799	292.300171
329.158081	28.837868
337.153259	20.824497
364.16275	197.751022
365.170563	40.75267
376.167908	86.379974
382.174561	361.436005
396.190399	562.327393
408.218079	43.003376
425.213165	110.44619
425.223328	80.189636
453.213409	846.804504
492.221191	456.841034
551.292908	21.233328
551.300903	298.709381
552.312317	35.394939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224984
PEPMASS=510.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1
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INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224984
SCANS=13501
42.02813	391.756012
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230.149155	96.948029
231.1129	776.970642
249.123337	2396.709961
249.141403	34.089581
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273.11557	25.205711
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291.134094	2425.011719
309.144348	3919.095947
309.158905	20.338821
310.137085	39.348381
321.147095	72.074974
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322.162689	63.623707
347.149048	65.356201
347.1604	923.4104
348.15036	62.215034
365.154236	132.469711
365.170929	13087.800781
365.190125	73.674217
367.093475	34.596214
423.213867	3839.729004
423.241516	11.393724
452.238708	220.783386
493.257538	192.101639
510.28302	1846.981934
510.300446	52.919819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224985
PEPMASS=532.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1
INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)
INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224985
SCANS=13502
445.19281	361.513092
532.263489	1263.921021
533.28656	59.145145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224986
PEPMASS=350.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1241914-87-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2nc(C(O)c3ccc(F)cc3)nc3ccccc23)n[nH]1
INCHI=InChI=1S/C19H16FN5O/c1-11-10-16(25-24-11)22-18-14-4-2-3-5-15(14)21-19(23-18)17(26)12-6-8-13(20)9-7-12/h2-10,17,26H,1H3,(H2,21,22,23,24,25)
INCHIAUX=DCRWIATZWHLIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224986
SCANS=13503
44.044086	63.429207
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331.12262	212.595795
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333.148621	45.032887
333.619202	40.41217
334.127838	101.297363
350.145233	42.341763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224987
PEPMASS=419.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
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INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224987
SCANS=13504
70.0625	138.922531
82.995949	78.850853
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134.024338	126.892494
148.072037	130.05426
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190.120178	24.373653
190.126266	32.143806
247.143723	65.695625
248.084045	51.373653
419.167847	61.999817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224988
PEPMASS=397.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224988
SCANS=13505
41.033127	84.173981
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68.047493	80.04805
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129.045197	375.656464
172.096756	291.107666
180.093399	101.084564
180.137131	256.784668
196.133698	33.305065
208.088013	21.82342
269.149933	72.34687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224989
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
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INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224989
SCANS=13506
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379.151428	45.991764
379.162354	35.949024
380.141846	52.973373
397.161346	31.595387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224990
PEPMASS=456.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flezelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1
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INCHIAUX=HQFSNUYUXXPVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224990
SCANS=13507
41.032143	85.0
77.03669	135.0
79.054024	386.0
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103.053963	86.0
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202.161926	788.562622
203.157547	78.0
203.744476	23.0
255.093567	288.0
337.16275	43.0
456.246857	182.0
760.28009	52.0
1001.276245	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224991
PEPMASS=315.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bromfenac [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224991
SCANS=13508
84.959007	99.0
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101.951973	141.0
124.748337	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224992
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224992
SCANS=13509
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315.996185	351.222626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224993
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224993
SCANS=13510
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291.152557	68.143784
309.160645	737.554565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224994
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224994
SCANS=13511
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214.048599	260.118347
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224995
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=verilopam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224995
SCANS=13512
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234.145645	100.841225
327.206635	1997.727783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016224996
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=DCRWIATZWHLIPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224996
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224997
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=XDTNOYLBDDCJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224997
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END IONS

BEGIN IONS
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016224998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224998
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016224999
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=AYXKVDRDWWQQTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016224999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016224999
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308.055908	66.226334
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308.078613	37.875942
323.091156	2391.74707
323.112122	45.339821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225000
PEPMASS=310.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benproperine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1Cc1ccccc1)N1CCCCC1
INCHI=InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
INCHIAUX=JTUQXGZRVLWBCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225000
SCANS=13517
37.007423	27.564068
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124.110886	469.601349
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128.064133	61.386806
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131.085495	227.909225
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152.060699	315.20459
153.070175	432.367676
154.078568	152.857285
155.085754	521.82135
165.069839	1084.931519
167.086304	24.733263
168.057037	71.353699
176.110275	56.449158
177.115402	32.878307
181.065079	63.490353
183.08017	740.118225
184.079208	29.850378
193.076553	29.33143
232.170807	18.336401
310.216858	7091.29248
310.234009	64.936974
310.241669	35.627941
310.357269	17.179972
311.229553	157.701355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225001
PEPMASS=356.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)CCc1cc(OCCc2ccccc2)c(OC)cc1
INCHI=InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
INCHIAUX=YBLIQJGXRLZBCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225001
SCANS=13518
39.022701	74.957321
41.038418	135.998398
43.054424	524.927429
44.049702	369.771851
45.033081	85.407814
57.034504	56.746544
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65.038002	462.885529
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102.127731	127.298172
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105.044952	11.394302
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114.0821	22.030727
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115.12294	17.252031
116.060318	62.558308
117.069794	915.011108
119.04911	5626.079102
119.06189	86.075089
119.085228	3400.960938
121.064728	221.07724
122.036354	82.159027
123.080833	627.283142
129.069397	101.679634
131.048538	89.143143
131.084946	560.102905
135.044037	58.426929
136.051819	1535.059204
145.064636	71.746277
149.059082	71.806038
151.075317	7752.154785
151.088028	85.806389
159.11673	39.891403
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165.069763	75.349014
166.078186	77.809776
167.083191	43.093193
177.091873	58.024742
195.079468	79.376434
195.115082	181.662567
196.118759	57.638153
209.133041	61.540771
221.095535	38.218769
223.112335	322.585846
226.093109	47.960541
255.115723	38.300774
255.137573	8434.604492
255.149048	186.275452
255.159119	39.771542
356.257965	1539.414185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225002
PEPMASS=586.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SMP-797 anhydrous free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)c(-c2cc(OCCCO)ccc2)c2c1nccc2
INCHI=InChI=1S/C34H43N5O4/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42)
INCHIAUX=HNRUUMLUBDTZHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225002
SCANS=13519
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309.147339	19.193872
310.147034	31.719481
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350.188599	68.576469
351.19397	49.741173
367.194458	16.704046
368.018585	40.3848
368.14447	58.275299
368.180695	70.818306
368.197357	31796.236328
368.218567	334.764435
368.23941	13.488463
368.249878	30.745213
368.418762	22.104115
369.132416	12.816998
369.185211	213.13002
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370.120605	10.159241
370.183624	46.259254
370.652893	22.009354
371.031281	20.829832
371.29184	26.207708
371.603607	12.54432
371.670135	16.135672
376.167786	56.811443
394.176361	1508.487427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225003
PEPMASS=517.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SB-743921 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2c(Cc3ccccc3)c(=O)c3c(cc(Cl)cc3)o2)C(C)C)cc1
INCHI=InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3
INCHIAUX=PGXYIBJJCLWJST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225003
SCANS=13520
43.598877	46.598305
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363.242676	128.214096
382.15564	219.335052
383.113708	56.556698
410.151642	47.678768
474.171753	634.97644
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500.197083	130.501495
500.203888	42.229904
517.218689	228.124863
518.229309	119.540123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225004
PEPMASS=424.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PXL770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2c(c(O)c1-c1ccccc1)c(-c1c(O)c3c(cc1)CCCC3)c(Cl)s2
INCHI=InChI=1S/C23H18ClNO3S/c24-21-17(15-11-10-12-6-4-5-9-14(12)19(15)26)18-20(27)16(13-7-2-1-3-8-13)22(28)25-23(18)29-21/h1-3,7-8,10-11,26H,4-6,9H2,(H2,25,27,28)
INCHIAUX=KPNBBJGVCJQHBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225004
SCANS=13521
89.038048	1743.41626
91.053993	509.798035
117.033783	1457.010864
145.029099	764.455261
175.059891	159.132736
183.078354	181.685669
360.10434	248.282455
370.090698	181.878738
372.10318	229.631378
388.10141	1198.966309
424.076935	5430.899414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225006
PEPMASS=371.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciladopa [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C(O)CN2CCN(c3cccccc3=O)CC2)cc1
INCHI=InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3
INCHIAUX=SGEKLKJQLHJVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225006
SCANS=13523
42.033703	139.397354
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178.085693	285.100433
185.109741	186.114777
187.088333	216.883652
187.096069	121.306396
188.108047	251.29747
189.091248	1630.462891
191.106033	421.444794
200.084488	105.674301
201.101822	874.31543
201.11496	230.842651
204.102081	1371.923828
206.116943	3104.741699
215.118774	101.468857
216.100739	203.784058
217.110489	267.11203
218.118088	590.087463
232.132782	496.279205
233.127258	175.265076
247.144058	299.51123
259.143585	99.49015
267.10141	591.736023
269.108887	111.140121
284.128082	208.983246
294.116669	170.049103
296.125153	111.308205
309.161774	168.065323
310.144623	800.509277
310.155273	140.876602
335.174072	118.148315
337.147247	112.269852
337.153412	182.293579
338.15686	147.080048
353.186829	6702.460449
354.181793	336.620819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225007
PEPMASS=569.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40)
INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225007
SCANS=13524
44.049667	202.964172
44.055908	56.80014
56.049805	54.243656
60.080818	88.717155
72.043907	69.73053
83.060577	118.091354
91.053741	1038.394287
93.070236	74.368164
99.055252	285.406281
101.070343	511.687958
105.069702	232.746643
111.055359	228.44426
117.069557	71.8349
117.101768	188.699097
118.0625	93.325233
119.049278	1272.182373
119.072525	1135.470093
121.06601	70.831535
129.065033	480.938232
131.049255	59.190533
132.080963	242.542511
134.06778	26.331507
134.077255	61.576656
134.096222	59955.640625
134.109955	462.066254
134.4328	23.984064
134.73967	34.299767
134.769897	12.281879
134.87175	16.462341
134.902344	17.717043
134.928131	16.829872
135.070923	15.918339
135.092621	164.116562
135.159241	25.609983
135.213989	13.749073
135.261261	16.677597
135.413605	20.588272
135.865707	12.842964
135.985138	28.852766
136.075363	25481.96875
136.087479	180.461319
137.071701	143.091431
137.252258	20.978184
139.04985	74.737846
143.045029	221.668015
143.073334	13.664632
146.096893	77.267197
147.042999	93.711777
148.075592	219.4077
158.097855	86.9272
162.091461	182.570114
163.095413	80.2565
164.070526	189.89827
172.077286	51.725361
179.116653	58.718822
180.100845	34.055225
191.117569	4233.339844
191.129745	52.221191
192.328415	20.726915
201.10112	99.070938
202.086334	396.873718
205.099319	55.210793
207.112732	4312.499512
217.133636	28.953348
219.112717	5028.54834
219.143387	47.793285
220.111099	12.880323
229.095001	63.685951
235.107742	6308.567383
235.123291	40.902496
238.123672	80.180496
247.106903	256.430084
248.112686	82.998077
249.086685	172.357819
257.090302	10.727732
258.12561	104.808678
262.154694	272.49585
272.139618	23.971802
273.123535	338.758514
273.142334	77.052231
274.11734	153.674484
275.103363	83.50708
278.185333	1489.576416
288.17215	45.990444
290.150269	1785.261719
291.136047	61.670914
292.129089	4375.660156
293.126038	44.749851
297.160492	1070.76355
300.137054	156.492737
300.163635	101.830688
312.136169	60.125183
317.194366	148.311493
318.137482	67.10466
318.146942	117.510422
325.155029	528.60791
337.15155	64.241966
347.170929	46.986076
364.165619	344.381714
376.167664	32.132473
382.173553	377.079437
382.179718	13.037008
388.232361	152.457016
396.191498	582.065857
408.190643	95.074898
416.2229	48.765125
425.214996	205.05867
426.222351	21.63732
453.213501	1308.530151
454.205688	25.56481
492.214752	22.179836
492.222748	513.992981
494.234161	98.930519
551.287415	26.767031
551.304688	27.684858
552.302979	90.495773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225008
PEPMASS=591.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161688 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)CNC(=O)C(Cc1ccccc1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1
INCHI=InChI=1S/C29H40N6O6/c1-18(2)33-25(37)16-31-29(41)24(15-20-8-6-5-7-9-20)35(4)26(38)17-32-27(39)19(3)34-28(40)23(30)14-21-10-12-22(36)13-11-21/h5-13,18-19,23-24,36H,14-17,30H2,1-4H3,(H,31,41)(H,32,39)(H,33,37)(H,34,40)
INCHIAUX=PZLSCWHTNBCNKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225008
SCANS=13525
123.067703	181.132156
194.101913	80.178993
428.227692	241.02887
438.212738	86.568054
484.240326	817.557861
591.289734	7728.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225010
PEPMASS=344.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=356559-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2c(-c3cc4nccnc4cc3)nc(C(C)(C)C)[nH]2)ccc1
INCHI=InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)
INCHIAUX=DKPQHFZUICCZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225010
SCANS=13527
39.022427	107.0
57.069122	380.0
65.03862	220.0
65.047935	62.0
65.498405	12.0
67.054466	141.0
76.156433	49.0
77.037422	359.0
77.520775	38.0
78.03466	115.0
79.054794	546.0
92.049004	942.0
92.722069	52.0
92.734169	32.0
94.066864	208.0
94.077522	12.0
95.048889	83.0
100.647507	67.0
106.064995	1871.117798
110.059761	113.0
127.086182	11.0
131.06163	77.0
132.72467	104.0
133.079102	168.0
142.053223	61.0
143.060226	58.0
150.653839	118.0
155.196625	65.0
155.803757	46.0
158.073441	226.0
158.082275	114.0
166.065613	88.0
168.055008	63.0
173.107208	105.0
180.08342	158.0
182.08992	79.0
234.100143	89.0
235.312851	43.0
241.945923	13.0
260.108459	86.0
261.03891	15.0
261.11441	1601.847778
261.125214	43.0
262.655304	51.0
262.920105	12.0
278.029297	56.0
288.126495	1130.523071
288.135498	164.476974
288.688721	11.0
288.875549	25.0
289.035736	13.0
289.121948	164.291656
289.206665	36.0
303.161255	47.0
303.7659	92.0
314.140259	464.0
314.68866	120.0
315.455322	51.0
328.156189	1714.140381
328.190033	56.0
329.166321	1784.725464
329.21228	148.0
331.278717	40.0
331.42453	29.0
331.458832	26.0
343.827606	13.0
344.072296	44.0
344.107239	25.0
344.15094	30.0
344.165527	64.0
344.174255	104.0
344.187653	14729.02832
344.207458	128.0
344.223785	68.0
345.118958	59.0
345.175262	348.570099
345.483795	31.0
345.740723	12.0
345.807892	22.0
346.570618	38.0
349.530029	21.0
373.081604	24.0
562.711426	39.0
643.471252	87.0
1094.949829	152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225011
PEPMASS=532.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1
INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)
INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225011
SCANS=13528
143.082397	59.927963
157.095657	193.685165
418.193726	37.348522
445.195923	852.977844
532.252686	50.381432
532.263062	3777.318604
532.293152	34.181126
532.356934	47.30439
533.119324	12.10121
533.249817	56.111423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225012
PEPMASS=510.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Landiolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1
INCHI=InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)
INCHIAUX=WMDSZGFJQKSLLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225012
SCANS=13529
42.034172	193.556946
44.05064	300.232758
55.017395	93.708046
55.053574	172.215759
56.049324	1308.230957
57.032612	66.183289
59.048912	220.499344
68.048859	101.114059
69.044479	103.981522
70.028381	4921.067871
70.035583	88.532928
70.064987	283.201904
70.072311	69.678757
71.060616	164.364517
72.081398	76.649246
74.059822	82.100365
80.049202	249.114594
82.065369	331.384644
85.040466	72.806839
87.054703	487.392303
88.075691	3543.766113
88.087067	14.612124
88.728516	21.116528
91.05423	230.579056
97.039688	89.080521
97.07663	67.891884
98.05822	67.529083
99.013237	30.926664
99.054886	16966.8125
99.063164	160.356476
99.066536	77.188049
99.090515	53.359516
100.075157	960.663391
100.165253	15.356071
107.049011	523.173889
107.058174	21.901089
113.070572	1444.280396
114.054817	4506.583496
119.048492	329.752014
121.064682	286.221588
125.070511	2868.934082
125.08374	34.328094
126.054443	274.658173
129.054062	106.718636
133.065216	337.916687
142.969284	50.445606
143.08139	32549.427734
143.095337	247.673798
143.80162	14.749234
143.845291	20.052711
144.001053	19.77496
144.5112	34.586803
144.970581	17.60862
145.064758	2162.753662
147.079605	235.700958
157.036804	56.335064
157.09697	40693.511719
157.112015	286.795166
157.671799	14.139396
157.970398	32.3106
157.989273	26.504805
158.054337	18.931307
158.316483	20.260515
158.470993	15.554852
158.574356	20.853561
158.857864	25.156015
161.089752	171.98085
163.075516	194.181564
179.070755	35.722439
185.09108	55.300762
187.07457	650.031494
187.079071	20.12166
199.10762	48.511532
205.085571	192.297195
217.117584	63.648132
230.151291	235.176773
231.112991	369.160675
249.123413	1803.633789
266.140472	48.432709
273.121094	517.589355
274.110443	68.937393
291.133545	2455.178955
291.155273	31.458721
309.128784	73.154373
309.145447	3739.627686
310.176697	15.299866
311.144348	44.964588
321.135803	95.923302
321.145355	86.563705
322.163208	44.673782
347.1604	993.216553
347.176971	37.145317
365.055756	22.650084
365.170837	11201.43457
365.187744	76.948616
405.200531	54.890141
423.212738	3364.92749
423.242371	15.457124
452.242218	287.802307
493.256012	184.737076
510.264587	66.476692
510.281219	2071.04126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225013
PEPMASS=397.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LBM-415 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CN(O)C=O)C(=O)N1CCCC1C(=O)N=c1ccc(F)cn1O
INCHI=InChI=1S/C18H25FN4O5/c1-2-3-5-13(10-21(27)12-24)18(26)22-9-4-6-15(22)17(25)20-16-8-7-14(19)11-23(16)28/h7-8,11-13,15,27-28H,2-6,9-10H2,1H3
INCHIAUX=AYCMYBACERJYNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225013
SCANS=13530
55.054832	733.349731
55.062943	40.690845
69.033066	594.053406
69.037956	55.670033
70.06501	6073.757324
71.062271	26.220505
83.084991	100.225327
111.080002	804.817261
112.043388	203.480942
129.045273	492.524963
129.051575	25.232885
139.032089	42.481632
172.097672	143.921387
180.136597	394.328247
196.132339	95.553726
208.089127	57.665287
208.133224	52.93597
269.148895	133.551208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225015
PEPMASS=397.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-1018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2
INCHI=InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)
INCHIAUX=KYFWUBJMTHVBIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225015
SCANS=13532
57.271935	99.0
86.497917	79.0
91.056938	105.0
102.04364	119.0
121.881981	21.0
123.055199	97.0
127.054314	103.0
129.384048	91.0
144.082108	78.0
247.123703	1785.268799
247.140457	62.0
247.807556	36.0
274.148712	109.0
275.115234	1196.792114
548.374329	11.0
710.188049	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225016
PEPMASS=456.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MOXILUBANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCCCOc2ccc(C(=N)N)cc2)ccc(C(=O)N(C(C)C)C(C)C)c1
INCHI=InChI=1S/C26H37N3O4/c1-18(2)29(19(3)4)26(30)21-11-14-23(24(17-21)31-5)33-16-8-6-7-15-32-22-12-9-20(10-13-22)25(27)28/h9-14,17-19H,6-8,15-16H2,1-5H3,(H3,27,28)
INCHIAUX=VAYJLOGCWOXMAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225016
SCANS=13533
37.007942	34.121918
38.018681	75.909912
39.023094	270.708344
41.038631	957.81189
43.054344	133.65181
55.017403	58.091263
65.0383	226.219101
67.054176	243.680435
69.059143	38.697243
69.069618	5638.476074
77.038383	496.321259
79.053558	47.936024
86.060173	143.822403
92.048401	37.704758
93.03315	826.302795
95.048004	100.572151
102.032494	81.964729
102.128403	141.156525
104.049561	360.302246
107.049225	104.012032
108.02037	352.368958
108.06781	108.838417
110.035973	444.95639
118.789833	33.063274
119.060974	65.165131
120.044083	5002.091309
120.063126	22.224886
120.06723	36.591724
120.07103	60.931404
121.029114	79.770256
121.063187	92.984657
121.074303	60.725719
122.033798	31.482914
123.043686	2336.480225
125.059357	332.73645
128.106308	29.255358
130.04068	53.601517
132.044174	977.600037
136.016647	44.307854
136.063385	238.633072
137.059723	200.273666
137.071396	1399.384033
141.054764	140.28244
147.063889	73.481155
147.089249	172.474762
149.027176	23.456818
149.070648	712.726196
150.056503	337.107727
151.038895	16481.183594
151.051727	473.604065
151.062347	18.741276
152.223083	17.707394
152.390228	18.756195
153.267563	16.08823
160.075882	41.77829
163.086533	53.276279
168.065765	74.615952
177.101868	49.541527
188.107025	4640.81543
188.128006	44.384041
205.130707	50.414265
205.134979	24.371407
210.11113	38.103222
252.161469	177.639694
338.123749	175.537064
338.138367	14196.874023
338.159882	76.463715
338.16275	98.092331
339.131378	98.145195
339.530945	14.73867
339.785675	16.498413
339.937805	10.505274
340.147644	12.209128
340.886688	20.156689
355.164612	1745.080322
355.180267	45.697163
356.14978	1223.772461
356.173126	30.325712
397.205475	46.282925
415.244354	45.891922
439.258453	3218.38501
456.285553	2131.860352
457.271057	42.367809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225017
PEPMASS=456.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flezelastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C29H30FN3O/c30-24-14-12-23(13-15-24)21-28-26-10-4-5-11-27(26)29(34)33(31-28)25-9-6-18-32(20-17-25)19-16-22-7-2-1-3-8-22/h1-5,7-8,10-15,25H,6,9,16-21H2
INCHIAUX=HQFSNUYUXXPVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225017
SCANS=13534
79.053558	86.452209
105.069138	1332.587769
148.110703	179.156784
159.055328	80.98204
174.126892	81.769463
202.159866	895.363159
338.134003	63.385117
456.243256	434.696686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225018
PEPMASS=334.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bromfenac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
INCHI=InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
INCHIAUX=ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225018
SCANS=13535
51.022842	191.086533
68.013451	95.929298
75.022087	51.358154
77.038994	963.936584
80.948097	34.473804
102.034584	36.690281
104.049461	2681.445068
132.04422	4784.828125
132.056229	78.093147
133.038544	90.547569
152.068878	40.930607
154.948105	265.91629
160.038696	345.496216
160.052536	52.673027
164.063324	29.621229
167.073044	38.682518
172.959824	32.96336
179.073944	36.694626
180.081192	690.708374
181.088516	201.200851
182.943817	684.143616
182.954483	153.42984
184.942245	218.561157
208.076996	341.401886
209.083817	1210.714111
287.986328	90.268433
288.002411	10314.429688
288.02655	98.483383
315.995972	406.254639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225019
PEPMASS=349.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumadizone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225019
SCANS=13536
77.038918	165.099091
93.056946	153.115036
105.034065	224.102097
108.988426	348.84137
115.039024	997.318298
157.050415	416.863129
170.058319	97.292046
200.031754	254.181793
201.03949	211.611099
214.047226	401.246796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225020
PEPMASS=327.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bumadizone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C(=O)O)C(=O)N(Nc1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)
INCHIAUX=FLWFHHFTIRLFPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225020
SCANS=13537
34.807285	61.225487
37.007996	107.937889
39.02338	251.965408
41.038563	714.724609
43.016346	98.351578
43.054806	307.795929
45.033833	175.764755
55.017895	390.216705
55.054646	578.460083
57.069912	783.099976
59.049259	76.193504
65.038261	3201.456787
68.996567	482.193665
69.033226	98.013191
69.069565	2251.939209
69.078712	243.529663
73.064186	391.045044
77.039116	561.808472
80.049103	435.367584
80.05629	62.120365
92.049278	4950.585449
92.089783	48.521389
93.034103	178.09111
93.047508	107.444969
93.056931	23479.171875
93.066437	168.700546
94.040916	363.247955
94.055077	159.736252
94.070908	47.348644
94.077225	116.731735
104.049049	167.972595
105.043533	50.059376
105.057549	306.821136
107.060188	1126.751709
119.061073	93.172859
120.044937	655.106079
125.05941	398.874268
130.065598	207.406174
132.043762	294.897949
133.039169	242.184433
133.051971	1384.78479
139.053528	134.082062
146.058853	198.775452
158.102814	105.099159
161.046402	350.504303
166.064987	1230.90686
167.082733	64.51413
168.080521	3977.739502
168.093231	65.738319
169.069275	79.074249
174.056778	173.103363
179.057983	158.679581
182.084473	941.44873
183.091263	1515.568115
185.107956	3757.039062
188.107941	469.755554
190.118225	114.273613
193.075562	877.175232
194.059692	586.781494
195.095108	257.902832
197.106812	98.937668
207.092209	532.003235
211.086639	4746.963379
211.115021	39.893856
233.104904	70.581352
235.086899	230.184082
249.101334	97.177414
253.096451	996.80542
263.153046	593.628723
281.168732	154.175629
309.161316	949.320068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225022
PEPMASS=320.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimebolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1
INCHI=InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
INCHIAUX=JNODQFNWMXFMEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225022
SCANS=13539
42.033779	107.392204
44.049591	1418.552612
44.055798	67.069336
51.022442	120.493279
54.035942	57.056965
65.038589	404.632507
67.05397	369.041107
77.038269	1835.587036
77.048607	51.545528
78.033821	152.423691
79.054077	694.761047
80.049446	374.383057
91.054352	666.999084
92.04937	1740.542847
93.069534	498.620331
94.064301	88.330696
95.049332	89.240891
103.05394	251.341614
104.049423	413.15332
105.045258	80.836227
105.068932	87.957298
106.065765	125.112579
107.07267	349.547363
110.060547	148.7892
116.049026	10.338956
118.065216	189.607849
120.063248	41.382858
120.071182	41.029495
120.080505	26234.365234
120.093399	324.19043
120.274422	17.331919
120.716515	12.591212
120.81514	15.110464
120.865211	16.172724
120.978813	24.74502
128.061844	89.986786
131.072388	101.86174
132.080856	73.742546
143.071747	104.758301
144.08194	138.388153
154.062271	86.923782
155.071472	35.900513
156.081924	131.656052
157.091385	41.296101
158.095901	1523.212036
170.09819	420.337402
171.10434	586.415955
211.125671	150.870071
220.108978	36.398678
236.146759	25.290672
246.120071	41.05991
247.122223	86.563881
260.142456	144.689011
261.139221	606.000427
262.146118	3229.24585
275.156586	53.833572
277.169861	18819.527344
277.185608	52.028355
277.192291	39.093933
277.848724	10.627159
278.456879	34.633492
279.184296	303.335785
291.184052	272.65918
291.192932	26.953373
319.199097	410.609283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225023
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caramiphen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
INCHIAUX=OFAIGZWCDGNZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225023
SCANS=13540
44.049713	237.025833
67.053818	500.325378
72.08017	386.409943
73.027328	573.263916
91.053864	7345.04248
91.067368	49.993244
99.043205	242.129395
100.112228	787.490967
105.033836	213.26384
105.0681	94.824257
118.123611	85.066444
129.070404	62.674236
145.101257	2057.796631
149.06163	190.997101
217.123642	577.151672
219.125778	56.535069
290.209259	59.747265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225024
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enclomiphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225024
SCANS=13541
20.451019	82.572769
25.325981	93.749817
26.46257	68.598267
42.034069	670.49823
44.039959	166.118896
44.049683	35800.347656
44.057926	258.796265
44.4981	77.33609
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45.04604	204.167099
56.049789	394.091797
56.257942	74.717674
57.05706	511.928131
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58.065487	97319.617188
58.074265	2900.703125
58.131283	27.122177
58.286018	309.248322
58.290592	238.762894
58.51479	26.523281
59.061989	255.166336
59.073238	64.644463
70.065002	1981.428223
72.069931	186.475876
72.080902	81943.632812
72.091095	1350.403931
72.333252	206.64122
72.496094	38.927593
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73.065269	27.609577
73.077911	233.82579
73.088699	2789.325684
85.08757	341.07959
86.09626	6438.943848
91.053413	992.343994
98.095741	411.125244
100.057571	73.82634
100.101166	379.121216
100.112213	187361.578125
100.124214	4527.393066
100.27623	41.356148
100.402153	435.450165
100.408066	370.336853
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100.706398	49.74913
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100.77034	92.824913
100.781487	59.841324
100.812263	33.678493
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100.852112	99.83419
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101.269714	42.496437
102.111526	44.195644
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152.062332	93.941277
165.069885	1205.262695
167.088348	60.154789
177.071167	279.988556
178.078278	5029.513184
181.065338	66.032249
191.084534	876.200195
192.089462	229.508041
199.031616	1584.31897
202.078278	183.707794
204.093582	185.455429
207.079956	144.419754
208.087601	77.860123
213.046585	505.455597
215.042938	78.815971
215.083542	259.957672
219.080246	1226.514038
220.089035	224.642365
225.045532	277.473053
226.078415	68.918739
228.093781	154.00209
229.101547	145.765518
239.086945	268.320648
240.094177	326.66684
241.100616	2532.115967
249.046982	280.69342
250.049835	99.977219
252.093521	772.908203
253.100601	993.524597
254.109039	2508.794678
255.056747	295.506012
255.081009	165.814148
256.062622	178.215317
264.091949	241.865372
265.101135	165.627991
268.090057	144.758026
269.095245	601.290527
269.132874	1146.089233
270.103546	1725.688599
270.132599	85.420891
277.077911	1020.822937
278.113251	222.393448
279.076447	78.974449
279.118134	1118.753296
281.095276	480.520294
282.105927	733.176514
283.109253	239.144623
289.077698	316.828491
291.070892	60.450733
297.127014	8029.519531
297.148621	94.313675
297.187042	41.338638
305.072754	1054.586548
333.10257	943.444885
333.115082	54.144157
406.170502	35.273212
406.193176	15486.963867
406.246033	48.013447
407.218903	26.866213
407.628693	94.566132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225025
PEPMASS=498.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=719272-75-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
INCHI=InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
INCHIAUX=FRKIPPLTMSQJLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225025
SCANS=13542
79.05381	3208.268311
91.054558	1200.799805
93.070053	568.61377
95.028656	565.642822
95.07325	667.275452
96.067688	89.94278
105.07518	126.962158
107.084839	2549.566406
120.081718	193.915558
132.08075	327.926178
133.044327	424.118164
135.035812	544.984314
135.081345	302.783569
135.091904	582.340637
137.049225	260.172607
147.035919	482.179352
149.05159	1194.993774
149.106979	542.61377
152.032089	614.102722
163.029785	893.845459
172.086929	3268.569824
181.057236	2369.496826
186.053223	1253.278687
186.07402	66.029076
194.048676	70.171669
221.076187	1586.019165
240.073944	1006.928955
241.082352	2563.80249
252.075317	105.657593
267.099457	87.523766
268.104523	2175.581787
287.123444	1108.75769
307.128998	5098.956543
336.161804	267.363647
361.16394	1160.837891
377.156799	659.867126
478.184357	7524.759277
498.134338	127.667282
498.191986	115792.351562
499.041382	29.514074
500.350067	27.923395
501.978851	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225026
PEPMASS=422.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CM-4620 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1
INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225026
SCANS=13543
57.012348	188.734619
63.024483	154.058426
83.028999	5106.69043
83.036392	134.664383
89.037758	725.516357
109.044884	87771.914062
109.056961	2047.354248
109.349136	130.050308
109.626472	41.635178
109.774399	39.635178
109.954376	17.241144
110.137802	31.717838
110.255829	37.558731
116.049164	155.086731
125.039177	81.517715
133.045456	108.12368
135.984375	111.870728
136.05513	347.324677
136.966309	76.676193
136.991272	83.205719
137.001007	160.747055
137.010818	220.763824
137.024597	184.122437
137.0401	339914.5
137.053558	18235.265625
137.141632	197.156891
137.370911	136.334991
137.378601	763.105042
137.386139	991.032471
137.393005	90.564796
137.533798	25.947172
137.591965	33.188316
137.679337	47.517712
137.687485	53.699814
137.700989	18.176508
137.709183	85.519745
137.725418	17.758856
137.731689	48.882538
137.745819	43.770664
137.757523	15.84711
137.778854	45.229336
137.815125	31.58235
137.845551	32.770664
137.865234	27.617775
137.879822	30.329397
137.893509	18.770664
137.907181	32.429459
137.917953	17.011808
137.977005	59.658794
138.010483	361.831757
138.027435	63.458672
138.063232	40.806091
138.127533	32.176506
138.225677	53.370415
138.326935	54.157677
138.431793	19.241144
138.635605	14.176507
138.758774	16.758856
138.90094	66.976379
139.261368	38.305779
147.993729	891.894348
150.009781	162.446854
157.037643	101.958984
158.048813	210.082031
160.045883	100.558731
165.021378	945.051941
166.007065	117.688004
167.019531	68.13549
168.001892	248.339966
175.004593	101.11187
175.988693	511.921692
193.016418	173.158478
203.064331	107.023621
219.995514	111.270973
221.010025	92.200127
231.997803	70.023621
239.003693	173.036041
241.981659	2505.318115
243.97821	255.044312
259.0065	355.95462
266.997192	437.749817
286.01825	1510.759644
287.002777	10095.329102
311.998901	597.849548
367.072998	467.91983
370.056732	165.935364
394.058075	142.723434
402.047394	941.913879
404.039917	2417.548584
405.02713	261.747681
407.027435	63.829086
422.033478	253.352386
422.051453	27700.0
422.078247	239.318207
423.325653	41.965614
423.378418	22.188316
424.600861	38.605965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225027
PEPMASS=337.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-Dibromo-L-tyrosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
INCHI=InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
INCHIAUX=COESHZUDRKCEPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225027
SCANS=13544
21.522896	94.0
25.512691	88.0
43.017597	214.0
55.779198	79.0
65.040108	113.0
74.023552	91.0
76.030121	81.0
79.05468	128.0
81.372787	91.0
93.027496	144.0
101.951294	111.0
103.394722	108.0
104.04734	132.0
105.057037	538.0
105.497414	49.0
106.043037	309.0
107.049309	760.0
116.027031	92.0
116.048637	346.0
133.052643	1790.0
133.059189	59.0
134.06839	113.0
144.055237	103.0
158.96167	50.0
166.948837	102.0
167.68631	35.0
169.955566	79.0
171.951981	1035.0
171.959869	49.0
171.972214	112.0
172.038132	11.0
173.948425	208.0
173.965546	107.0
183.978668	69.0
184.95993	111.0
185.967896	290.0
187.295502	28.0
187.964584	66.0
195.948303	185.0
195.976562	44.0
197.947128	69.0
211.971268	51.0
212.978699	2706.623291
212.992233	99.282608
213.090912	68.0
213.969925	116.0
213.989059	219.0
214.013565	111.0
214.356049	34.0
214.818497	23.0
214.975204	709.0
215.959473	122.0
241.959045	178.0
242.069824	103.0
274.86911	562.0
276.869324	78.0
278.86499	1268.123901
280.864655	272.625
291.896301	4352.63916
291.917542	84.0
291.933655	32.0
292.236969	12.0
293.123047	39.0
293.220459	12.0
293.602478	21.0
293.894531	1954.60376
293.906677	77.0
294.189453	13.0
294.539764	13.0
302.859161	139.0
302.866272	222.0
304.863861	158.0
320.867615	141.0
337.899445	136.0
337.908081	110.0
376.010559	11.0
854.766113	11.0
1103.19397	11.0
1211.982178	11.0
1262.584229	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225028
PEPMASS=377.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiamphenicol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
INCHI=InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)
INCHIAUX=OTVAEFIXJLOWRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225028
SCANS=13545
118.061844	111.323318
245.004974	88.629807
311.985413	389.462128
379.992432	93.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225029
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225029
SCANS=13546
89.039993	209.516388
90.993614	237.013947
108.04306	84.985886
115.054108	37344.863281
115.069359	291.088837
116.061928	48000.871094
116.074707	531.497253
116.659317	23.685431
117.320404	40.384975
117.407181	21.685431
125.017014	246.460098
133.065277	794.22229
135.053345	213.300461
136.061859	355.877838
143.060074	1245.30481
145.051086	221.967072
149.015121	710.473694
150.872742	53.690136
151.030853	55759.574219
151.04541	529.6828
151.120956	24.539909
151.912415	24.24416
151.962448	28.075113
152.232437	23.549318
153.027771	7143.847656
162.077225	3732.414062
176.092804	71.981346
192.087936	3134.052979
226.04921	1384.348999
256.059418	12408.916016
274.069305	2304.240479
286.070953	218.502274
424.092651	1962.814209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225030
PEPMASS=484.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225030
SCANS=13547
44.979347	365.113373
53.038387	94.099457
55.05341	254.448578
56.049236	1006.829346
57.069847	152.451859
59.049	266.962769
67.054123	300.884064
69.07074	382.252106
70.065178	309.381165
71.048615	176.53418
73.011955	125.402435
81.044426	50.724068
82.028664	75.607552
84.044418	4556.697754
84.056908	73.008362
85.010231	176.653595
93.069397	317.068298
95.012733	148.94165
95.0494	163.726883
95.085464	1442.787109
97.10144	124.475739
98.05954	7195.092773
98.06739	52.245945
98.075737	99.146584
99.025269	77.947762
100.075256	81.918205
105.068741	70.933746
108.043251	118.505219
116.070663	2487.867432
118.075394	74.244102
121.063629	152.108429
122.059845	406.646393
122.097511	74.964149
123.080818	851.606262
125.005379	544.460815
126.054054	268.941437
127.038597	354.62439
130.086304	506.424194
136.074005	40.799599
139.021011	1693.266479
141.06572	82.24147
143.081314	275.010956
143.091278	11.767187
150.053558	326.942505
155.054245	81.294792
157.072327	101.463501
157.096802	1125.505127
158.081299	676.592407
164.070465	51.938526
165.036026	298.08963
178.05159	61.98951
178.120987	215.745056
179.018951	144.087784
184.09642	260.302673
206.117615	1587.099609
206.797638	23.815716
216.068848	563.013428
233.132004	103.637032
234.112701	533.311768
249.093063	319.561859
265.154419	419.155975
277.089722	731.102051
284.150848	94.242844
293.150726	155.944916
297.12738	178.761032
298.112244	179.125595
311.160309	76.490974
325.121094	1171.753296
325.172485	139.538712
332.131622	1845.004639
334.124756	55.182144
360.123352	219.992004
391.166534	228.092972
393.157806	82.488274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225032
PEPMASS=380.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=donepezil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1
INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225032
SCANS=13549
39.023327	476.377502
41.038673	280.254822
55.054512	255.650101
56.049404	1735.019043
63.022175	285.074005
65.038643	8234.677734
67.053894	325.345184
69.06955	287.814484
70.065567	364.465118
72.079941	233.135696
77.038498	353.600037
79.053978	797.661377
80.049377	843.957825
81.057297	310.69281
81.069847	1341.109497
82.064949	2574.180176
84.080444	1587.124146
85.088455	705.088745
91.025627	319.000519
91.035324	295.802002
91.043198	215.382797
91.054741	399276.875
91.065628	26609.328125
91.136108	322.495239
91.324432	199.475571
91.330933	1152.294556
91.336975	1206.920532
94.06517	1148.303467
95.072777	354.294037
96.080528	5126.733887
98.096695	492.909119
100.111984	948.84436
105.069603	2859.732178
107.049484	424.262604
117.069916	311.168854
120.080788	1425.088379
129.068726	195.772293
134.096558	487.628876
135.044937	237.513275
136.05043	486.332855
144.056046	211.742828
146.071579	454.235687
151.075302	7546.625977
152.084656	290.589539
158.072083	472.299622
159.078796	182.239807
161.05899	412.619629
162.067154	200.27536
165.091217	414.580414
172.112442	3781.404541
174.067047	688.415588
175.070801	228.001434
175.076141	247.282471
176.083481	443.638519
177.091537	767.460876
179.070877	581.066223
183.080124	195.725006
186.128189	1026.195435
188.083862	458.629578
188.143692	421.476349
189.091232	2827.141113
191.071411	638.160095
192.079605	694.731567
193.086899	368.915894
197.094009	213.422104
200.084122	228.741592
201.091034	759.967102
202.097214	366.961243
203.106613	637.461975
205.086136	2148.013916
205.123398	388.5
209.097443	770.210022
212.120911	646.282837
213.091858	188.279678
213.127197	296.338837
215.10701	434.939056
216.114227	428.131592
217.08551	310.036316
217.122833	953.018005
219.101212	237.056808
226.098999	351.521301
227.106812	648.875793
228.11264	637.943787
229.122009	974.417847
230.126831	251.150375
231.137039	730.59259
233.117813	1100.04248
234.121124	203.463394
241.122635	2491.917969
243.101089	406.957581
243.13829	15652.103516
245.117386	387.191162
245.155167	529.10791
253.123184	626.061951
254.127167	309.494904
255.13855	983.11554
257.152771	369.327301
259.133026	1836.277344
260.137115	213.769089
260.164825	518.654602
261.151398	321.096954
262.152313	200.953339
270.148987	3394.940674
271.134064	954.846985
272.134491	221.405365
273.148499	5059.807129
288.159119	14493.649414
307.107758	267.163208
346.180695	207.969025
352.22699	239.145538
362.212067	10450.006836
364.189819	675.812317
365.197815	748.911133
366.203125	340.029633
378.206665	2385.505371
380.222137	65077.828125
380.244629	1011.622803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225033
PEPMASS=361.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pnu-176798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1
INCHI=InChI=1S/C16H13FN4O3S/c1-9(22)19-6-11-8-21(16(23)24-11)10-2-3-13(14(17)4-10)15-20-7-12(5-18)25-15/h2-4,7,11H,6,8H2,1H3,(H,19,22)
INCHIAUX=FGUCVLMMGZZQBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225033
SCANS=13550
43.017761	539.183044
44.049068	245.096741
56.04932	8218.388672
56.053871	195.605865
56.978672	88.060081
57.034081	110.429794
60.045006	547.760437
74.060043	151.559814
82.981926	499.423004
148.055832	3259.779541
149.012375	276.2677
155.060989	575.738281
158.002747	20.580276
161.065384	66.375519
168.065262	126.822929
173.052917	549.43811
185.017593	206.073837
187.031448	446.013062
194.071884	345.560364
203.007187	199.126419
211.033356	436.432922
220.034653	1336.658813
232.033386	5490.457031
232.043396	149.111038
236.02623	76.034065
237.034119	666.043457
238.043457	1087.422607
243.024948	409.509003
246.048935	2280.133301
246.060623	16.147047
256.030823	154.488785
257.040161	490.093933
258.049774	14181.00293
258.178131	12.853916
259.073944	48.12344
264.022888	1492.505615
301.052551	217.162354
319.064819	3998.520264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225034
PEPMASS=357.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-838 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O
INCHI=InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
INCHIAUX=FKJPZJACCBMNKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225034
SCANS=13551
29.358747	11.0
52.950348	11.0
172.141159	11.0
178.512955	11.0
180.288452	11.0
222.133163	11.0
289.232239	20.0
312.259857	11.0
338.338409	11.0
344.700623	11.0
347.435394	11.0
433.979187	11.0
486.590546	11.0
687.615601	11.0
744.887329	11.0
1178.72876	11.0
1292.71936	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225035
PEPMASS=375.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O
INCHI=InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
INCHIAUX=FKJPZJACCBMNKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225035
SCANS=13552
39.022964	131.446655
41.03894	242.451477
43.017597	74.692581
45.034405	90.938499
52.01807	67.527802
55.019115	59.810425
67.054375	42.127171
69.033394	495.630859
77.039536	84.611687
78.033485	1178.219116
79.045494	38.510792
80.013718	161.032608
87.04332	117.329224
89.038689	125.996635
92.048462	111.992661
94.028366	113.494202
94.066216	48.010071
96.046165	56.058681
103.044907	50.721756
104.050095	131.876587
105.044853	718.179443
106.009109	13.180182
107.059906	275.440674
107.075661	25.993826
116.049438	319.146149
118.068741	92.878838
122.057632	42.161285
128.049408	302.214874
130.029755	42.754368
130.065216	247.479614
131.060196	240.603241
138.052933	56.594608
140.049377	792.403137
143.069855	76.848831
158.072418	197.747803
167.059937	94.920982
167.072693	449.384125
168.043961	276.27359
168.054489	38.452835
170.071411	484.472504
171.054947	251.311752
171.060471	51.486042
186.066116	715.559937
187.059021	41.417904
193.075287	121.717117
193.085999	20.540541
194.065414	62.299908
195.089951	72.340462
197.070969	107.690987
198.067215	449.740173
205.077148	159.650742
220.090271	158.887482
222.066727	104.179924
223.085388	48.225342
226.096542	233.761673
231.090622	279.512695
244.086136	350.247925
245.071457	54.112389
246.102615	114.069016
256.088135	48.14283
258.104401	53.821556
259.096954	107.082932
271.09668	62.451405
272.081116	6365.333984
272.092346	82.778908
272.102173	114.31868
273.089142	474.802307
273.114471	221.203461
274.09613	246.430206
284.113281	50.700356
287.092194	104.365906
289.108246	3995.755371
301.107941	2091.554199
315.122406	59.530319
329.085693	49.766846
329.139435	6372.154785
329.160492	91.491165
329.174347	19.627291
330.183807	58.191315
357.134674	1014.376282
375.151581	144.673904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225036
PEPMASS=377.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Ethylcamptothecin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12
INCHI=InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3
INCHIAUX=MYQKIWCVEPUPIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225036
SCANS=13553
57.033356	266.211914
167.073166	54.587578
168.068375	52.43222
181.076416	301.572632
182.086563	57.970558
195.091003	234.714859
196.10022	504.408051
202.137894	36.013775
209.107712	205.199234
219.092545	167.401367
233.107269	451.302765
247.123795	110.745407
248.130264	2034.703857
260.10907	72.961472
262.115051	47.227551
262.15506	32.828152
263.114594	159.597549
272.128235	37.883648
275.120819	126.466759
276.125732	1149.543945
276.145874	55.219383
277.13382	1410.841064
277.145538	79.193794
277.165222	29.490719
287.153015	122.209618
288.136566	72.474098
289.170135	37.36335
291.140961	61.663261
300.12677	36.10582
303.112762	116.188797
303.147064	85.062454
305.165436	709.512634
305.185455	84.070015
315.150726	284.776184
317.127716	187.308807
318.134247	398.344513
318.140656	86.292763
320.11615	76.797951
320.145691	58.642811
331.135437	147.147186
331.144287	456.585815
333.121002	21.850174
333.15979	19262.435547
333.181854	102.633186
333.221344	16.94622
333.697449	11.496917
334.553925	12.228374
335.298004	19.05813
348.097473	39.64204
348.110413	999.024475
349.108215	39.726105
349.15683	95.491341
359.13736	113.352554
377.149841	5929.845215
377.167999	93.158577
378.174805	49.737724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225037
PEPMASS=398.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99295-72-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2
INCHI=InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3
INCHIAUX=UOFKHCXOCUOSKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225037
SCANS=13554
27.392117	88.0
43.054691	93.0
53.516434	26.0
55.054619	572.0
61.835445	62.0
67.053337	267.726837
67.056206	117.27317
69.069038	130.0
70.106689	43.0
70.398933	12.0
77.038292	580.0
77.044159	88.0
79.053688	2189.0
79.070038	112.0
81.070122	633.0
81.994522	84.0
83.085464	1451.0
83.708588	20.0
91.046135	93.0
91.053062	1090.0
91.747337	25.0
93.069992	4001.237793
93.07901	129.0
93.241211	12.0
93.734756	62.0
94.174721	39.0
94.318047	12.0
95.086021	516.0
98.097183	483.0
98.257057	25.0
100.111748	608.0
105.047813	127.0
105.070023	1002.0
105.07679	80.0
106.082199	149.0
107.085381	5859.0
107.741875	11.0
107.789162	22.0
108.12043	12.0
109.063148	82.0
109.101822	243.0
109.312607	25.0
111.11644	129.0
119.083641	110.0
133.104477	116.0
133.561493	113.0
135.11676	7699.654297
135.132889	87.0
135.863831	57.0
135.915085	22.0
136.002991	30.0
136.057953	58.0
136.340225	63.0
136.349396	56.0
137.203522	21.0
138.127747	865.0
139.128525	234.715225
140.373016	11.0
146.06604	101.0
153.14653	59.0
164.075531	80.0
180.172867	474.06604
181.171036	54.0
182.191971	439.0
198.172577	11.0
199.080124	117.0
216.042572	11.0
216.10585	2862.446045
217.999969	48.0
218.097382	90.0
222.72345	11.0
228.139969	55.0
228.175552	61.0
229.144531	108.0
234.219696	183.0
242.123581	88.0
259.451935	11.0
298.184479	193.0
422.228699	11.0
456.392334	11.0
472.394043	11.0
866.931519	11.0
975.362366	93.0
989.352417	88.0
1063.944946	11.0
1086.191284	11.0
1244.611694	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225038
PEPMASS=420.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99295-72-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2
INCHI=InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3
INCHIAUX=UOFKHCXOCUOSKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225038
SCANS=13555
55.054302	119.0
56.618683	11.0
57.220631	11.0
195.229721	11.0
373.578064	11.0
420.239838	106.0
420.255005	209.0
420.288116	24.0
422.244843	81.0
438.256226	22.0
590.87323	11.0
735.895752	11.0
777.908875	11.0
1297.014526	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225039
PEPMASS=337.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-Dibromo-L-tyrosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
INCHI=InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
INCHIAUX=COESHZUDRKCEPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225039
SCANS=13556
63.496414	73.0
72.939865	107.0
106.065811	213.0
116.0495	86.0
116.054573	98.0
119.048035	132.0
133.051788	288.0
167.958298	108.0
171.949707	442.0
173.948181	12.0
212.979507	383.0
214.972839	172.0
241.961502	107.0
242.97644	87.0
250.865204	145.0
275.881653	82.0
278.866119	152.0
278.874084	77.0
278.905579	108.0
280.865723	58.0
291.897644	708.0
293.623352	29.0
293.894318	587.0
295.828949	12.0
320.879852	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225040
PEPMASS=320.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimebolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1
INCHI=InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
INCHIAUX=JNODQFNWMXFMEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225040
SCANS=13557
44.055683	194.945999
77.040588	279.134064
92.050781	450.557556
93.071342	111.706024
118.065643	77.813705
120.081451	4553.205078
143.073029	142.01944
158.098145	423.093018
171.10434	125.09288
262.147247	603.397278
277.169769	2796.347656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225041
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caramiphen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
INCHIAUX=OFAIGZWCDGNZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225041
SCANS=13558
42.041363	75.103256
43.026611	44.601059
44.05621	2333.545654
45.040161	996.803589
55.022438	173.376495
65.042381	503.872406
67.057434	4406.635742
68.066925	43.232895
69.037216	41.599468
72.083801	3700.012939
73.031189	4449.692871
73.040062	44.589985
73.081085	46.93219
77.040665	247.926422
77.046211	52.633644
79.019402	40.91531
79.054726	57.89753
90.97567	62.998207
91.010994	34.225368
91.032654	54.366707
91.037888	73.887161
91.04409	116.447128
91.056015	76234.375
91.062103	54.04258
91.067307	1174.89209
91.145805	12.27736
91.332634	189.706253
91.338631	143.833115
91.60083	20.758299
91.619835	13.631793
91.679718	15.910883
91.715126	19.840231
91.777061	12.64087
91.828575	11.270658
91.863831	14.558585
91.878304	10.903671
91.903038	13.985659
91.915886	19.131601
92.222885	20.238699
92.372032	23.095676
92.381805	20.289339
92.394218	10.540195
99.045334	724.477722
100.113235	7326.220703
100.122955	25.571585
103.054298	110.476334
105.034279	1772.366821
105.05146	52.006317
105.071228	265.502777
113.060822	116.223602
116.062889	66.462364
116.107857	112.81131
117.070633	1076.241211
118.1231	147.294846
128.061981	81.971588
129.070953	167.241974
130.078201	130.188416
131.085907	330.344025
143.085892	52.340988
145.063416	10.332313
145.101379	21773.708984
145.804977	10.572855
146.111832	35.797554
146.130264	12.308463
146.798447	11.328763
149.059875	1070.54126
155.085541	146.633423
173.096466	135.556488
175.075378	115.264557
217.122406	5620.771484
217.133789	47.790527
290.211334	544.374756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225042
PEPMASS=377.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-Ethylcamptothecin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2ccccc12
INCHI=InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3
INCHIAUX=MYQKIWCVEPUPIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225042
SCANS=13559
57.038193	234.643814
168.069046	40.485001
195.091431	68.179825
196.101776	257.63739
209.109665	63.429771
219.096695	58.599964
233.106094	149.859589
247.119797	64.071991
248.13121	360.774963
249.139771	48.84354
261.101532	40.812775
263.117798	70.641884
276.124603	240.92099
276.131042	55.391895
277.133728	320.589508
277.171112	16.647182
279.149567	53.82785
303.116516	44.678383
303.148438	32.091038
304.117828	93.166542
305.166168	217.027847
318.143524	54.051723
331.142975	121.495827
332.156403	96.343697
333.056519	47.019482
333.159637	5869.371582
334.169556	43.407326
348.111755	300.759186
377.15036	1868.923584
377.174591	43.932522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225043
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enclomiphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225043
SCANS=13560
42.04108	220.069946
44.056141	9889.890625
56.054619	140.513489
58.058453	74.439812
58.069523	27307.316406
58.078217	176.22406
58.664822	22.007902
70.068054	849.723511
70.073555	107.214188
72.083717	19328.978516
72.09314	73.689705
73.081825	85.975182
73.091042	919.502808
85.091011	117.653725
86.098221	1560.304443
86.107697	12.163427
91.055908	140.748886
100.095764	33.321316
100.113213	35241.28125
100.125717	260.970886
101.479492	11.104589
165.07106	227.368683
178.077026	1358.091064
191.084991	143.564407
199.030579	600.146851
213.046387	16.776001
219.079483	296.175781
239.085327	62.583897
240.08786	60.602745
241.103119	431.043823
251.085297	59.996532
253.09845	176.226959
254.108994	509.458405
255.058441	88.801971
267.118164	34.387333
269.090332	25.089945
269.095642	301.826019
269.133728	175.425781
277.0784	190.701035
279.110199	31.752035
279.118073	59.001106
281.096802	99.97438
297.127594	1508.078735
305.068512	211.147781
333.105713	89.538269
335.103394	54.164616
406.165436	68.030502
406.192932	3069.838379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225044
PEPMASS=440.966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zenarestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(Cl)cc2
INCHI=InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
INCHIAUX=SXONDGSPUVNZLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225044
SCANS=13561
107.029793	76.0
108.039536	254.0
110.012283	100.0
166.00383	421.182526
166.009644	147.817474
182.856796	11.0
186.918594	28.0
186.95459	2810.0
186.963699	105.0
188.953842	1331.927856
189.811356	12.0
211.993164	29.0
225.072617	49.0
268.041626	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225045
PEPMASS=498.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=719272-75-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
INCHI=InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
INCHIAUX=FRKIPPLTMSQJLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225045
SCANS=13562
79.056389	1085.040039
81.072037	92.381096
91.055237	728.433838
93.070686	410.089203
95.03067	219.567688
107.074265	163.484467
107.086784	1460.943481
108.081795	146.796265
118.064651	212.377167
122.084824	100.134132
135.03334	182.050415
135.080383	114.928619
135.091751	139.830276
136.099442	97.688194
137.050812	132.510635
147.036148	404.559906
149.051819	620.480103
149.106766	215.02095
153.038208	299.066589
161.049713	38.54517
163.030975	333.056946
163.042557	98.003883
164.129974	99.802246
165.044327	184.956848
166.032455	253.227051
172.086746	1346.216064
181.056702	596.755249
186.051422	439.39566
240.07312	332.797546
241.083923	885.337952
248.09996	314.109192
249.098907	48.904945
268.10434	1051.684814
279.098358	384.073608
287.124023	207.256027
306.122589	1002.705688
306.147461	111.94503
307.128754	2127.782715
320.140106	421.579895
334.15155	337.364899
335.147491	66.198639
341.156464	144.637222
361.163635	628.869629
377.161224	337.02713
478.184814	3344.836182
478.207062	59.711613
480.206635	61.882381
496.85849	46.707954
498.107483	32.480579
498.152527	75.710487
498.192108	67439.773438
498.217834	1436.019409
499.020905	48.220093
499.084045	13.657868
499.250946	17.612255
499.754456	23.351767
499.803986	27.771103
500.401398	22.994854
501.01828	17.845415
501.561951	32.985962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225046
PEPMASS=422.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CM-4620 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1
INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225046
SCANS=13563
43.024254	136.859329
83.03138	2122.946045
89.041199	166.190781
109.045364	18329.439453
109.058563	322.335388
127.055473	195.708359
136.057907	88.512604
136.954926	27.884537
137.039902	91113.109375
137.054398	1379.621582
137.747589	21.381886
137.990112	11.517585
138.280365	23.899469
147.995087	537.88855
163.987991	78.165894
165.023117	290.05011
188.049774	81.653282
193.015366	105.386864
221.013611	111.768745
224.041183	71.688454
241.980743	1049.823853
241.999329	97.004974
259.012299	164.190292
286.019775	772.029236
287.00293	4766.586914
288.022858	123.39682
311.996002	390.079651
367.081421	237.188202
403.036224	79.96981
404.042755	1518.187622
405.026306	282.416718
422.050903	13440.700195
422.073425	119.930923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225047
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225047
SCANS=13564
90.994461	356.887695
94.992371	266.528076
115.054863	25308.580078
116.062668	33476.214844
133.065155	581.873352
135.067657	193.643097
143.060394	863.738831
148.063339	93.198578
151.030991	36525.628906
151.046402	107.948242
151.97493	16.210081
153.028	4683.766113
162.077911	2317.002197
192.086899	2403.652588
226.046921	391.70636
238.051025	107.07341
256.047638	192.600723
256.059326	7636.147461
256.096863	72.466171
274.069824	1304.423828
424.095276	1342.652466
426.090698	424.831543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225048
PEPMASS=484.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225048
SCANS=13565
44.986076	119.818954
55.059521	174.404678
56.05389	258.301239
58.033211	82.837975
59.05431	125.193581
69.036934	23.106451
69.073029	194.924347
73.013161	76.828575
84.046646	1747.349121
93.071426	129.853119
95.013588	112.294235
95.05043	132.948807
95.087067	947.29303
98.061531	3496.011963
98.073227	36.422798
116.071144	881.265259
122.061264	194.095245
123.080643	519.306213
125.005981	247.197098
126.054588	227.507797
127.041389	73.569916
130.086578	93.872368
139.021027	637.024475
143.080566	102.683975
150.053726	94.268608
157.069626	111.457832
157.096664	481.112213
157.12146	23.403643
165.037857	36.028973
166.041595	66.679741
169.061279	97.699318
179.016083	24.193239
184.09494	106.469246
200.07254	49.91148
206.117676	521.694946
216.071014	241.36438
234.11145	293.063538
247.145569	37.797123
249.091949	86.427742
265.154968	199.742523
277.088623	568.570251
293.152557	57.988773
295.11969	66.458397
310.109192	146.297821
325.122223	519.413086
325.175842	44.937984
332.131775	535.493408
334.124725	61.133789
360.128174	74.771515
391.171509	101.197395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225049
PEPMASS=506.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225049
SCANS=13566
84.047134	179.0
248.144836	95.0
269.615021	66.0
277.11615	206.0
320.171265	67.0
489.184082	83.0
506.190948	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225050
PEPMASS=380.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=donepezil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1
INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225050
SCANS=13567
41.045864	64.435768
55.059597	89.678093
56.054073	719.508179
63.026775	131.228973
65.042297	2279.652832
68.053177	140.077499
69.061066	68.468491
70.069374	94.993706
79.056175	350.520966
80.052055	339.66333
81.055069	58.114075
81.072525	502.260162
82.066589	849.412903
83.051476	58.620327
84.082756	612.41864
84.089958	97.403358
90.940895	57.434124
90.994835	66.002159
91.033638	56.501408
91.039948	86.819412
91.045609	163.611191
91.056137	121237.875
91.067413	2928.068604
91.332596	336.70462
91.338554	292.610077
94.066422	441.989166
96.082146	2041.452271
98.097359	81.876389
105.070801	744.611389
107.050919	116.631554
117.071106	61.247269
120.080971	806.179016
121.06485	77.306671
134.096161	66.062195
135.045059	70.501099
136.051544	155.119949
137.058121	75.048447
140.062317	57.276203
145.064926	191.308228
146.074051	170.868851
147.080475	66.270149
151.075623	2212.564453
157.10173	89.654388
159.081299	61.73415
161.059677	121.627136
162.066467	82.256439
165.054962	56.195023
165.090057	160.099609
172.111984	1140.796021
174.067261	191.211487
174.102936	61.477333
175.073196	152.388336
176.082352	248.054718
177.045807	56.596977
177.054581	56.877438
177.089462	234.837112
179.072021	185.30867
186.127365	282.904236
188.081711	127.90451
188.14415	224.211807
189.09079	1183.44519
190.060577	57.010254
191.07074	110.849648
192.078018	115.46769
192.083237	63.299107
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197.096313	89.32312
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201.090149	304.756073
202.098724	153.771576
203.105896	161.122681
205.084793	519.543396
205.119537	180.359741
209.095474	126.460701
212.118164	209.332031
213.120911	68.419868
215.108032	217.159302
216.110611	76.400894
217.087036	87.363403
217.123199	180.35849
227.107773	65.484161
228.110321	61.719784
228.114792	303.96051
229.122971	378.832306
231.139709	189.13002
233.119141	170.706009
234.11972	66.309433
240.114136	60.645542
241.121872	612.016846
243.10144	138.924408
243.127899	68.827927
243.137817	5052.376953
245.118118	209.702301
245.153946	138.771194
253.121262	177.567169
254.126846	73.848289
255.138611	459.960968
256.138214	133.950638
257.155609	89.026352
259.134033	601.696655
260.137207	133.575912
260.16394	160.111526
261.148346	177.534866
270.148285	1029.540405
271.133118	435.367767
271.181152	59.518524
273.141907	265.665771
273.149353	1540.854858
288.159576	4125.246094
319.171173	70.209641
362.211151	2859.174072
364.191254	272.151031
365.193878	133.447266
365.20694	78.227287
378.208191	737.504089
380.22229	20820.990234
380.246155	143.514175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225051
PEPMASS=361.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pnu-176798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FGUCVLMMGZZQBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225051
SCANS=13568
53.044529	60.0
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82.98365	70.0
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258.049347	558.0
264.022308	82.0
319.062164	108.0
320.075714	73.0
1288.235474	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225052
PEPMASS=375.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O
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INCHIAUX=FKJPZJACCBMNKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225052
SCANS=13569
43.024506	91.458374
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69.035797	154.138443
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117.058388	42.998676
128.050858	140.590256
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198.069901	34.956955
231.093292	55.817039
244.088089	200.490829
272.082001	1442.112915
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287.098541	32.496414
288.099823	79.628891
289.108154	1054.460449
301.101593	78.358017
301.11026	328.301697
329.139801	1973.897583
357.135162	429.273804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225053
PEPMASS=398.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99295-72-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2
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INCHIAUX=UOFKHCXOCUOSKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225053
SCANS=13570
41.046406	87.0
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55.059631	483.428558
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146.063919	70.0
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181.182266	533.0
216.105377	865.0
228.141449	179.0
305.831512	11.0
382.183624	83.0
399.273193	75.0
578.211548	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225054
PEPMASS=337.904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,5-Dibromo-L-tyrosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O
INCHI=InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
INCHIAUX=COESHZUDRKCEPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225054
SCANS=13571
43.018742	121.0
61.010914	123.0
105.056213	95.0
107.048859	104.0
132.043411	144.0
133.052505	667.0
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171.951431	298.0
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185.96759	76.0
195.954834	124.0
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287.047302	11.0
291.893036	755.0
291.902069	277.0
293.896423	322.25
1070.782104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225055
PEPMASS=320.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimebolin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(CCc1cnc(C)cc1)c1c2CN(C)CC1
INCHI=InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
INCHIAUX=JNODQFNWMXFMEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225055
SCANS=13572
44.049789	386.424438
77.038383	336.178101
79.053055	208.452026
92.049812	296.438263
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120.080856	5962.629395
158.0961	432.876556
171.103745	201.301392
262.146362	437.753876
277.170074	4836.000488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225056
PEPMASS=290.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caramiphen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1
INCHI=InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
INCHIAUX=OFAIGZWCDGNZGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225056
SCANS=13573
42.034981	63.816586
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143.085312	169.894897
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290.211304	725.02179
290.21991	25.582415
290.235962	46.955021
291.218597	72.524567
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225057
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enclomiphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225057
SCANS=13574
42.035328	383.832977
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241.094589	81.371529
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333.105408	55.351254
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408.185394	77.013008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225058
PEPMASS=440.965
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zenarestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cn1c(=O)n(Cc2c(F)cc(Br)cc2)c(=O)c2c1cc(Cl)cc2
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INCHIAUX=SXONDGSPUVNZLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225058
SCANS=13575
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761.562012	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225059
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=719272-75-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FRKIPPLTMSQJLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225059
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225060
PEPMASS=422.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CM-4620 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)Nc2ncc(-c3cc4c(cc3Cl)OC(F)(F)O4)nc2)c(F)ccc1
INCHI=InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
INCHIAUX=QQMKTHUGOQDEIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225060
SCANS=13577
57.01577	129.482468
83.028976	1458.750732
83.035301	90.868095
89.041489	123.567024
109.044571	17583.933594
109.056793	240.045441
123.079597	55.597408
130.051865	97.900955
136.055054	92.723816
137.039627	72783.453125
137.053894	699.802246
137.194061	60.84243
137.379395	32.706558
137.672867	15.337466
137.830872	24.981716
138.027374	83.353371
138.198639	16.703747
138.223816	20.785067
138.674744	37.095428
147.994385	336.07135
193.014359	164.702103
207.010071	86.970039
241.982285	1008.124329
243.975937	74.960449
259.009094	274.617523
266.996887	118.455482
268.991974	183.719177
286.019043	1085.310547
286.994202	213.386353
287.003998	3689.23877
287.998474	78.807953
288.016296	164.402512
311.994202	176.773926
374.056122	39.740952
378.013824	96.405403
380.052856	77.080429
402.04599	554.30011
404.039062	1162.889282
404.061157	29.958914
405.026062	54.741592
406.039459	306.198242
421.226685	76.805893
422.051971	12887.261719
422.069366	29.662632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225061
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225061
SCANS=13578
64.978256	128.239685
89.037476	141.910568
90.994553	158.426498
94.989418	143.413269
115.00869	48.971596
115.019592	46.962852
115.053894	20866.978516
115.789001	41.008297
115.96991	10.46265
116.048935	98.431602
116.061623	27173.970703
116.075027	155.717072
116.166183	37.546471
116.64238	15.778868
116.655891	18.950737
117.430801	14.830364
125.016037	55.266331
133.063385	391.497162
135.053574	61.640331
135.065826	143.349152
136.061111	181.443756
136.071228	49.982048
143.059662	1219.549927
149.014709	536.807556
151.030563	31891.09375
151.043579	164.382416
151.986908	41.205639
153.028015	4453.313965
153.038086	184.710327
162.077423	2612.863281
192.087509	1570.502319
226.049942	480.097565
238.046661	177.984924
256.059326	7648.457031
256.084412	11.075215
257.429138	26.087168
274.069672	1424.190063
286.07019	63.01955
424.095184	1107.247925
426.092743	269.831818
429.518768	14.599104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225062
PEPMASS=506.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225062
SCANS=13579
67.054436	108.0
103.66674	11.0
125.096825	84.0
141.072174	167.0
221.100204	114.0
277.113983	228.0
321.178894	161.0
323.755188	12.0
445.176086	73.0
473.175903	180.0
488.176392	61.0
506.179565	70.0
506.196136	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225063
PEPMASS=484.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162058 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CCC(=O)OC)NC(=O)C(CC(C)C)C(CSc1ccc(O)cc1)C(=O)NO
INCHI=InChI=1S/C22H33N3O7S/c1-13(2)11-16(20(28)24-18(22(30)23-3)9-10-19(27)32-4)17(21(29)25-31)12-33-15-7-5-14(26)6-8-15/h5-8,13,16-18,26,31H,9-12H2,1-4H3,(H,23,30)(H,24,28)(H,25,29)
INCHIAUX=LMHPTAZCUSRHNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225063
SCANS=13580
44.979134	100.561661
55.053459	80.628578
56.048931	184.184723
58.027946	82.518974
67.054016	76.365921
69.070366	112.597252
70.064651	203.062042
82.02903	47.071426
84.044022	1706.12854
85.009438	70.13623
91.053925	49.454868
93.070198	135.903427
95.01181	97.444939
95.05069	62.190296
95.085907	664.432434
98.059692	2952.352295
99.044739	72.478859
100.110909	71.988106
101.060501	64.864883
108.041481	32.665226
116.070015	1140.891479
122.060417	127.11174
123.081108	193.948593
125.005974	104.708824
126.055023	182.929092
127.038109	116.292709
130.087219	207.543762
139.021515	554.802368
140.070343	18.217764
141.066254	83.219505
143.081207	425.814392
150.053848	362.953613
151.018478	86.608093
153.094009	43.417557
157.067825	199.20343
157.095917	630.273682
158.080261	192.463974
166.035263	88.704071
178.123123	56.876999
184.097351	91.507591
193.027359	57.296371
193.030716	31.755192
206.117615	713.652649
216.068253	240.032303
224.130173	53.826923
234.112442	247.796005
249.092407	89.660233
252.126404	102.685036
265.153015	312.551788
277.081116	123.552666
277.089996	429.184174
293.145447	192.491882
297.124847	78.053543
310.112366	48.527016
325.123627	761.964294
325.139709	82.439133
325.179199	108.441101
326.121185	57.10268
332.130035	630.712769
334.123535	63.14838
360.127167	73.561722
391.169434	66.530624
419.163513	60.308571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225064
PEPMASS=380.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=donepezil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2C(=O)C(CC3CCN(Cc4ccccc4)CC3)Cc2c1
INCHI=InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
INCHIAUX=ADEBPBSSDYVVLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225064
SCANS=13581
39.023285	185.567413
56.049427	803.053894
63.023018	52.985622
65.038567	2598.537598
67.054436	72.988472
68.050568	171.495819
69.069252	61.758095
70.066002	180.284286
77.038673	110.214859
79.05368	300.367645
80.049583	664.047119
81.069466	474.015594
82.065025	966.785645
84.080627	395.22403
85.082451	52.102013
85.088539	103.919083
90.896263	66.170288
90.920776	115.917793
91.038353	173.539658
91.045586	65.576881
91.054184	110826.234375
91.065735	2773.44873
91.330933	275.150177
91.336769	259.205048
94.064644	347.848389
95.07093	107.801163
96.080322	1447.078613
98.059158	71.483253
98.096924	84.925224
103.053474	86.173416
105.07016	642.555359
107.048859	72.622513
108.081596	54.836166
112.074806	65.385452
117.069275	79.961502
120.080589	581.624329
124.111534	53.182541
134.096237	138.389038
136.052551	111.296936
151.075439	2314.141602
159.116745	82.497246
161.058929	177.573166
163.076508	59.314804
165.090744	98.552078
172.112717	1309.761963
174.06897	56.997391
175.075485	146.056854
176.083908	160.889557
177.089844	236.382156
179.069931	153.547455
179.087891	64.702217
184.089447	63.932259
186.128036	340.759186
188.081696	101.009155
188.143158	105.323318
189.090393	824.731079
191.070175	86.661163
192.079575	178.895935
195.077759	62.739426
200.118851	55.949192
201.090271	401.368958
202.094818	101.122047
203.071625	75.863838
203.104614	237.811539
205.085617	515.216064
205.122589	181.282578
206.088318	71.899353
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210.108292	64.766029
211.112061	87.329292
212.12001	147.138718
213.089874	67.711906
215.107147	146.470093
216.110519	77.245064
217.086685	52.872532
217.121918	195.443726
222.10054	90.725204
225.091934	64.317802
226.101166	91.909706
227.106949	195.85643
228.109909	127.38015
228.116104	103.786285
229.120209	194.09758
229.12616	96.664734
230.123734	85.801918
231.136093	222.978287
233.116592	413.215302
234.120667	81.856369
241.122925	882.90741
243.103653	58.024624
243.138077	5134.508789
245.118027	250.771393
245.154404	141.951599
253.125824	115.200264
255.1306	112.422058
255.137268	172.791275
256.13092	73.912888
259.13205	549.027039
260.164795	237.233826
261.150208	142.869568
270.148407	1097.499146
271.127136	52.715599
271.133423	516.336792
272.134674	98.340599
273.148193	1676.362305
286.141052	108.495544
288.159332	4928.552734
352.233063	56.678818
362.21167	3443.898682
364.191376	283.088165
365.195709	154.22139
378.199768	108.799789
378.20636	669.32843
380.199707	93.359489
380.221924	20209.216797
380.244598	132.981583
381.245453	60.974262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225065
PEPMASS=361.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pnu-176798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(-c3ncc(C#N)s3)cc2)C(=O)O1
INCHI=InChI=1S/C16H13FN4O3S/c1-9(22)19-6-11-8-21(16(23)24-11)10-2-3-13(14(17)4-10)15-20-7-12(5-18)25-15/h2-4,7,11H,6,8H2,1H3,(H,19,22)
INCHIAUX=FGUCVLMMGZZQBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225065
SCANS=13582
56.049675	767.554321
143.064377	121.751259
148.056335	156.373108
220.032379	128.854263
232.033554	462.137238
258.050201	963.674927
264.024017	127.321922
319.069672	130.191895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225066
PEPMASS=375.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCn1nc(-c2c3ccccn3nc2-c2ccccc2)ccc1=O
INCHI=InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
INCHIAUX=FKJPZJACCBMNKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225066
SCANS=13583
41.038708	50.249905
43.018139	51.823509
45.033035	67.702232
51.022064	38.423183
69.032707	113.455673
78.033348	199.137619
79.043404	43.850471
87.043465	38.299221
92.052597	31.115841
103.052582	62.670635
105.044907	227.408844
107.060234	46.068756
109.03849	37.851086
116.048698	151.768616
128.050812	80.591148
130.063889	197.132767
140.049591	84.818001
142.051514	28.558094
142.065048	44.272957
167.061386	46.637173
167.075073	54.064449
170.072403	50.29694
171.056137	101.013596
186.066422	130.25679
194.083939	33.656837
220.091782	34.417534
226.09819	46.583427
231.09462	61.67485
245.093933	35.261211
258.10022	44.119476
272.070435	28.98826
272.081604	1269.514771
272.092102	22.221209
272.099731	20.935059
272.106934	29.254059
273.089874	53.22971
273.113953	78.094536
274.101959	25.657293
289.103943	30.047636
289.110077	839.376892
289.12561	41.441208
290.102203	17.61698
301.097473	12.565532
301.107391	351.532562
329.139496	1722.145142
330.13504	75.090424
330.150604	57.863228
357.135803	253.675659
375.14386	73.935631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225067
PEPMASS=398.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=99295-72-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CCC1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)C(O)C2
INCHI=InChI=1S/C22H39NO3S/c1-21(2)17-13-14-22(21,20(24)15-17)16-27(25,26)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h17-20,24H,3-16H2,1-2H3
INCHIAUX=UOFKHCXOCUOSKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225067
SCANS=13584
55.054405	411.274811
67.053146	114.008232
69.069008	188.211472
77.037804	86.056908
79.053993	1051.450684
79.064171	42.673454
81.069893	368.636627
81.995399	58.017662
83.084923	322.349426
91.055313	149.175751
93.069504	1934.255737
95.087761	128.882324
100.111107	144.251129
105.068588	97.544502
107.085197	3029.474854
119.084045	92.517471
123.080399	77.710945
135.116211	1601.822388
138.127609	252.493942
146.061325	82.590302
181.18309	203.593567
182.193619	64.626442
209.134308	44.829063
216.104355	444.083649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225068
PEPMASS=408.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28)
INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225068
SCANS=13585
39.01445	52.483494
41.031277	139.08403
65.035583	78.680916
67.051247	474.549133
79.051323	35.41803
81.054749	67.173492
100.054199	66.650276
114.071861	114.575172
163.044479	47.677795
164.05011	27.310528
192.045502	106.624336
207.056274	31.491325
219.057922	32.858292
219.067825	130.841827
231.093781	100.265244
232.076553	17.622267
234.082855	26.131752
235.042343	68.230263
235.088425	69.855469
256.063232	13.183628
257.072937	24.117985
259.086334	73.980698
259.095612	57.838814
261.097656	82.786873
261.104279	168.190369
269.110107	37.716278
273.103394	60.203712
276.108307	132.015778
279.09317	93.527672
283.124817	86.880653
285.068756	38.355053
287.080353	95.872101
288.111908	60.700348
291.095245	42.67194
298.111572	330.517151
299.082672	1171.192017
299.119171	398.442566
299.1315	50.436768
300.095856	28.035608
304.062958	48.348892
304.103424	77.822121
308.120605	124.028206
311.121155	36.007935
315.132629	85.188461
317.105652	47.067471
318.116882	105.516655
318.126221	43.990414
319.086884	15.175628
321.141602	20.370235
325.098694	13.781488
330.117462	39.167831
332.097504	178.508041
332.126556	40.850014
333.105316	26.842138
341.126404	25.82859
347.143188	695.92218
347.154572	241.833847
347.162903	128.410538
349.164307	112.690575
349.181519	18.391199
364.186829	64.165329
370.161804	20.913845
390.162903	3648.623779
391.141632	28.986153
391.170105	55.219101
391.192688	34.122845
392.149109	49.61031
408.17218	276.80249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225069
PEPMASS=293.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leucinocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
INCHI=InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3
INCHIAUX=MLHBDHJHNDJBLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225069
SCANS=13586
41.031155	427.651733
43.04731	161.004715
44.042385	289.633087
46.059811	200.220795
53.033848	111.724876
55.049599	7148.347168
55.059719	85.171806
55.144173	22.479858
56.044987	819.599182
57.065277	399.632996
58.061043	1476.022339
59.52766	27.65909
65.03508	4125.812988
70.061989	473.874908
72.078087	756.505127
74.09375	1221.962402
77.036514	818.250854
83.083961	1069.576782
84.079575	582.970886
86.094765	10861.605469
86.108627	92.839249
92.048134	16541.496094
92.053925	223.157379
92.060059	248.023819
92.324158	30.295519
93.149864	15.236238
93.943741	11.49225
94.063606	2615.295654
94.077599	39.505253
98.096451	272.901367
100.110855	841.49292
110.058952	101.376152
111.05722	105.759583
120.043716	38804.433594
120.057632	377.986145
120.931419	18.163832
120.983246	28.668375
138.054932	3601.107666
156.174759	6816.155762
174.186768	325.409058
220.13266	829.942017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225070
PEPMASS=382.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2
INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)
INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225070
SCANS=13587
78.031662	2796.406006
79.039368	81.886147
92.048538	399.429138
95.059135	451.412415
103.052567	84.403664
104.051018	68.385345
117.057854	189.382156
130.067749	421.286926
143.059906	95.629776
145.041336	104.128983
158.059723	828.435486
167.071533	125.720528
184.060547	203.464279
233.08577	155.789017
235.0867	111.207802
237.10022	150.239639
244.089127	113.678345
245.080246	113.869423
260.068787	398.263519
260.108063	964.550964
262.097473	17672.40625
270.089966	141.713379
276.101105	638.142273
278.116699	964.523804
288.101837	5055.312988
365.122406	97.857491
382.153931	803.41394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225071
PEPMASS=368.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrazoloacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C
INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3
INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225071
SCANS=13588
21.04217	11.0
34.290192	11.0
34.360153	11.0
41.485161	11.0
58.061218	387.0
64.896317	11.0
73.219284	62.0
86.095367	310.0
100.845047	11.0
114.784912	20.0
205.851318	11.0
206.072205	98.0
215.138641	11.0
234.068436	111.0
248.084	74.0
249.084412	150.0
251.058929	46.0
265.083466	115.0
265.119263	100.0
273.978973	50.0
275.10791	122.0
276.113403	185.0
278.078308	33.0
282.074615	154.0
282.667358	11.0
295.079926	875.397644
296.078491	86.0
296.097412	125.0
296.889801	11.0
297.236298	32.0
306.110443	424.0
314.161377	11.0
322.726288	11.0
323.113373	2063.00708
323.124023	518.888
323.138367	73.0
324.110687	73.0
325.160156	53.0
368.188202	42.0
507.019379	11.0
768.451965	11.0
824.394409	11.0
872.328308	11.0
1015.966431	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225072
PEPMASS=294.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225072
SCANS=13589
20.534332	52.522717
36.25914	22.86425
42.026772	439.453186
44.04298	8226.932617
45.026512	57.546745
45.040218	42.351868
56.044888	54.267174
57.053368	139.224792
58.060875	12029.691406
58.069683	163.586868
58.476219	23.840223
58.896812	37.445518
70.062401	686.579163
70.06929	55.071793
72.078247	12321.181641
72.090027	95.603828
72.574463	30.515963
73.086037	141.512146
74.094269	300.2164
80.443031	11.211725
85.087875	30.567749
86.094841	319.451996
91.053146	520.596497
98.095963	255.066757
100.076759	56.82616
100.111145	23197.175781
100.119637	169.716843
100.124779	75.087021
100.229713	37.159164
100.820892	17.24848
100.885536	23.298986
101.179703	15.1574
103.053864	68.437271
105.069595	191.252655
115.05397	1685.396973
117.069458	1061.585815
118.12278	253.607315
127.054565	142.035034
128.061569	2299.670166
129.069885	37.754112
131.048569	130.085861
133.007599	95.609184
134.01799	372.328705
141.069656	48.685562
147.026001	3343.577148
148.034256	33.347908
149.042648	438.463165
159.027756	192.711639
161.006607	139.870499
161.024033	44.654957
161.042252	3261.581543
173.040817	175.637695
175.006729	57.307838
175.021149	1246.840332
175.056671	569.076599
178.039825	43.323444
185.043015	479.776184
203.053482	453.062012
276.141541	1683.786255
294.150696	234.759979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225073
PEPMASS=320.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-9281 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225073
SCANS=13590
42.027985	157.30423
43.01075	117.361107
55.049759	808.286804
56.045036	1023.720764
67.051346	650.637634
69.067291	111.926376
72.042183	603.423828
79.051651	1185.891724
81.0681	506.416138
82.063324	153.528717
84.078926	9133.191406
84.086365	135.92868
91.05278	495.297668
93.068413	1477.892212
107.08432	1352.306519
107.092506	96.66478
126.09111	4307.183105
126.102013	51.395107
135.116592	10427.56543
135.1306	119.82959
143.117874	2485.359863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225074
PEPMASS=347.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225074
SCANS=13591
25.804262	20.0
38.290638	11.0
38.954872	649.0
46.377426	11.0
55.013599	149.0
85.083534	118.0
163.109451	85.0
241.274048	11.0
253.156174	106.0
301.115601	11.0
328.191895	80.0
328.23175	98.0
332.28186	28.0
379.062347	11.0
427.680939	11.0
513.860657	11.0
655.172913	11.0
672.084412	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225075
PEPMASS=331.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225075
SCANS=13592
55.048561	106.0
72.077278	54.0
93.068817	124.0
97.062576	89.0
105.087463	109.0
130.723373	11.0
132.005081	11.0
150.836746	11.0
152.771851	11.0
353.031921	11.0
634.008301	11.0
647.940857	11.0
771.711914	11.0
853.854797	11.0
956.884033	11.0
1282.658569	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225076
PEPMASS=309.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225076
SCANS=13593
43.011009	833.524292
51.017799	89.432121
55.014851	66.573143
58.9562	78.215149
65.03537	205.734039
68.994102	151.364212
74.9282	67.368446
77.036194	635.29895
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103.052513	521.612488
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107.049767	29.199528
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111.041214	15.683309
119.045731	19.302355
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121.039413	152.889572
121.09893	14.203747
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131.047623	197.016159
136.972549	46.755405
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143.0867	43.119358
147.080017	328.225708
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148.117722	24.406425
152.0634	34.9174
152.945038	24.339422
155.085999	384.48465
157.02771	45.382824
163.039352	2448.799561
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165.069931	16.302792
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171.079559	47.356346
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178.077362	53.30294
183.080887	392.667664
189.053833	109.602615
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223.076675	250.400528
233.059402	139.033127
251.070419	3064.404541
251.086914	117.878487
251.126343	13.994804
252.077774	11.097751
309.164978	20.41482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225078
PEPMASS=300.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225078
SCANS=13595
72.078911	437.126221
94.061691	322.505524
137.078583	109.857758
159.040955	122.709991
169.061264	66.047859
171.040771	270.974365
185.019745	52.438087
186.065338	726.796143
186.081238	30.551497
244.093246	99.371017
259.116821	59.572868
300.158752	403.578796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225079
PEPMASS=278.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225079
SCANS=13596
39.015144	19.34338
41.031364	39.298531
43.011021	509.380981
43.0168	72.21331
43.047142	19.558105
44.006721	256.44632
44.043106	1646.442505
44.050434	55.644402
46.059151	16.411606
51.017799	44.449982
55.012779	207.422653
56.045387	32.620731
57.029087	20.747202
58.060852	5786.979004
58.066341	44.805283
58.070698	69.873756
59.00898	21.917868
63.650074	19.481401
65.034302	62.241405
71.070061	24.845596
72.041725	1918.182495
72.046402	49.734352
72.061378	16.207083
72.078491	729.067078
73.039764	29.306717
74.093689	558.027039
77.035988	496.618408
77.044289	10.069579
79.046394	11.676132
79.052536	320.056458
80.059807	30.283953
86.058304	638.634155
86.09462	537.312073
87.066574	97.367615
89.036865	13.695263
91.052864	990.14093
93.068382	138.113892
94.040108	36.146275
100.074638	1333.446045
100.079697	45.133148
102.044716	33.828915
103.053131	953.074036
104.060982	1135.229614
104.07341	78.33004
105.032738	81.5588
105.069122	90.621864
107.04879	140.923233
114.088219	67.503296
115.053749	752.068176
115.098938	386.026001
115.820091	10.84128
116.062279	32.642208
116.077095	10.123881
117.069099	682.98999
118.042648	29.91407
119.0495	182.289017
119.084435	27.881861
120.057335	41.67141
121.064255	546.822571
121.0709	33.89119
128.062134	10.67786
129.070312	11.125546
131.048676	731.295532
131.083832	17.422661
133.064529	368.039368
133.070068	32.741703
134.073471	32.465309
135.043671	239.940506
135.075333	23.316326
135.081985	38.344486
137.059341	76.594971
145.065506	240.700638
147.080048	51.162804
149.059738	636.481506
149.094788	76.993385
161.058746	94.150291
161.072876	13.891209
162.067535	1566.641602
162.07579	31.173689
164.047272	20.794111
164.083237	703.994629
173.057831	21.269171
177.090683	693.053406
177.095078	36.901451
177.107132	14.331078
205.084167	19.963209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225080
PEPMASS=362.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUQUINOLATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O
INCHI=InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
INCHIAUX=LVVXOXRUTDAKFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225080
SCANS=13597
114.603249	11.0
130.031143	79.0
148.042847	216.778839
149.036652	97.0
167.255539	11.0
172.174194	11.0
203.935898	12.0
204.029526	424.0
204.04805	21.0
205.25235	27.0
222.044327	94.0
260.081482	179.0
260.090149	178.0
260.107849	88.0
261.79248	99.0
316.154877	1429.382324
317.172272	48.0
317.522034	12.0
318.017578	22.0
397.706726	11.0
497.652466	22.0
561.513672	11.0
617.133179	12.0
818.327148	11.0
826.614502	11.0
1021.058411	11.0
1158.77063	11.0
1169.0354	11.0
1198.338867	11.0
1285.764771	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225081
PEPMASS=310.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robenacoxib [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1
INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225081
SCANS=13598
43.010754	201.0
55.049725	201.0
65.418716	11.0
69.030968	22.0
69.066216	85.0
85.025589	121.0
99.04245	129.0
110.914139	12.0
121.028076	87.0
125.096321	96.0
147.113998	85.0
153.712875	11.0
177.164139	123.0
236.999481	11.0
298.624298	11.0
391.753021	11.0
452.829254	11.0
468.224976	11.0
490.937683	11.0
565.271423	11.0
590.001953	11.0
715.935852	11.0
952.555664	11.0
1042.953003	11.0
1244.502075	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225082
PEPMASS=328.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robenacoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1
INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225082
SCANS=13599
38.829193	11.0
43.010754	116.0
55.049725	96.0
57.206871	11.0
72.038612	61.0
73.062111	141.0
83.047211	84.0
93.067307	72.0
95.088905	119.0
109.064323	86.0
115.055992	72.0
135.112518	75.0
145.101624	104.0
183.063782	90.0
200.045258	79.0
233.045929	89.0
233.08429	47.0
233.957916	11.0
234.051697	894.0
242.111557	46.0
246.052246	56.0
247.060944	324.0
253.043732	59.0
253.053787	256.0
262.056824	126.0
262.083954	3493.55249
263.370392	23.0
275.157898	83.0
281.401306	11.0
282.090088	1141.0
282.099915	86.0
283.087372	24.0
288.559845	11.0
444.459381	11.0
481.703949	42.0
590.047729	11.0
590.078247	11.0
622.73291	11.0
715.314026	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225083
PEPMASS=293.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leucinocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
INCHI=InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3
INCHIAUX=MLHBDHJHNDJBLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225083
SCANS=13600
24.495399	32.488453
38.018169	114.445587
39.0252	181.979736
39.030109	44.936249
41.040951	144.620453
44.051678	349.580872
53.040157	185.415802
55.055954	7499.224609
55.831341	34.860298
56.05106	731.424988
57.071499	387.565552
58.066677	2154.250977
65.039757	3634.851807
65.043915	208.388092
70.066681	519.69873
71.073463	560.540955
71.07991	111.111519
74.097137	1121.422607
77.039436	713.773132
83.085785	1286.844604
84.081078	611.301758
84.981361	29.469385
86.09697	11554.509766
86.105431	224.918121
86.962471	11.59687
92.049759	13550.226562
92.059853	200.083023
92.886391	12.787306
94.065536	1608.04187
95.049492	55.829102
98.097588	143.414871
99.104645	183.627899
100.112671	465.336243
110.059784	175.221405
120.034889	73.220093
120.044235	34378.128906
120.058327	286.708618
120.743317	33.336624
121.01162	20.273788
121.040283	137.471634
121.782616	15.204873
128.144287	95.248711
138.054947	3564.00708
156.174973	6913.912109
156.188812	113.425453
174.185867	300.235443
220.133667	784.939209
220.158463	80.875732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225084
PEPMASS=382.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2
INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)
INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225084
SCANS=13601
51.024265	99.664894
77.039139	143.535202
78.034248	3532.37085
80.050186	236.074448
92.051392	511.047882
95.060898	680.609375
96.044487	140.47612
103.053566	72.961227
104.049706	87.256554
117.058006	153.455383
120.043991	124.923981
129.046036	38.915627
130.065292	862.842773
131.059174	195.958633
133.063049	71.470245
145.053635	120.034729
158.05983	817.341248
167.059891	204.872528
167.073868	106.542091
184.065201	135.957733
207.093216	259.241364
223.084015	199.611313
234.105896	80.911911
235.085983	296.075256
236.108643	69.211052
242.097733	66.815796
245.080826	50.528522
245.090775	84.003899
260.105682	1134.279541
262.09726	21284.005859
262.11026	25.760925
262.116272	88.854752
262.735748	18.383705
263.112762	136.423019
263.96759	15.716567
276.08963	75.072784
276.101105	821.080505
278.111786	259.723175
278.11673	327.856506
278.126251	133.623917
288.101654	6792.45459
289.124878	93.977715
365.128906	89.420921
382.155609	958.736328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225085
PEPMASS=368.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrazoloacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C
INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3
INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225085
SCANS=13602
58.067013	156.997391
86.09655	151.070129
97.064789	47.569759
143.060165	43.280102
206.07309	44.754055
248.082199	58.629467
262.101562	37.502613
275.105255	135.845108
277.125061	66.800964
295.072601	83.59166
295.082153	372.582367
306.100281	105.103058
306.111877	239.6073
306.122162	54.577003
323.114288	2525.230469
323.125488	75.812187
368.173492	44.423187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225086
PEPMASS=294.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225086
SCANS=13603
39.628464	60.76482
42.03653	419.014404
43.021557	137.657196
44.051796	9229.204102
45.035393	161.981949
56.050743	233.430893
58.066547	11094.139648
58.074989	55.313717
58.177361	34.999207
70.065842	610.183838
72.08165	12904.813477
72.087334	126.743973
74.097977	177.985474
85.089554	145.804413
91.054962	369.875458
98.096626	400.047241
100.112488	21308.289062
100.120621	134.215057
101.108742	43.840855
101.210426	15.740983
103.05407	207.903015
105.070694	488.371124
115.054665	1397.380005
116.063721	244.479462
117.069824	798.2771
118.119095	43.683247
118.123779	335.221863
121.011299	93.39193
128.061981	2845.070068
134.020309	524.017395
135.02655	1043.295166
147.026184	3848.020752
149.041702	542.606079
159.027115	312.356842
161.004105	174.903564
161.041748	3587.686523
173.042358	258.919342
175.020386	879.796692
175.058304	502.255859
177.036133	415.951843
185.042175	413.711121
203.052261	329.780762
276.141724	1562.853882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225087
PEPMASS=276.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225087
SCANS=13604
25.630535	11.0
35.066097	11.0
56.561241	11.0
61.168095	11.0
88.934227	11.0
101.209442	11.0
141.693756	20.0
194.199448	11.0
204.631577	11.0
282.398163	11.0
298.695038	11.0
315.426727	11.0
334.8638	11.0
336.867157	11.0
355.699066	11.0
365.265076	11.0
410.608093	11.0
452.395325	11.0
486.528625	11.0
495.661438	11.0
563.652893	11.0
588.150513	11.0
735.102844	11.0
740.666138	11.0
765.699524	11.0
765.942932	11.0
804.920654	11.0
872.496765	11.0
1050.122192	11.0
1053.341187	11.0
1055.585205	11.0
1097.779541	11.0
1163.53186	11.0
1182.962769	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225088
PEPMASS=408.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28)
INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225088
SCANS=13605
59.030544	66.10051
62.040314	27.557137
67.043152	43.466042
67.054947	419.862518
81.057564	50.256905
100.055199	123.041466
114.071602	156.48732
150.057602	63.230522
163.041092	53.917591
178.054504	24.025331
179.037399	157.151642
189.024002	29.427908
206.043503	20.196201
217.017166	52.910435
217.076126	35.26474
219.058121	50.802437
219.068741	44.384296
221.074646	39.019249
234.081512	33.298843
235.086319	76.124031
235.094391	27.16238
245.104095	37.577259
246.078323	47.534103
259.087921	129.010803
260.063141	31.03475
261.102844	163.940826
263.12323	39.702271
276.105591	108.511238
285.100586	32.459736
287.08194	69.819283
289.116028	65.846924
298.108612	234.803192
298.11618	70.027489
299.082031	1058.002319
303.129364	113.779961
304.101746	135.554443
305.092682	75.385834
318.11911	142.75058
326.099548	37.324577
331.090546	28.612074
332.098694	129.561279
332.104858	86.751999
332.128387	64.507011
343.110229	47.617664
347.14447	439.499512
347.156464	132.441177
349.15918	132.154175
364.180695	90.4944
390.16156	3150.870605
390.183014	89.349457
391.143127	106.862022
408.167297	76.9683
408.177582	105.649879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225089
PEPMASS=320.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-9281 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225089
SCANS=13606
42.034145	108.305351
55.055771	637.408691
56.051212	1284.587769
57.071671	87.679298
67.055649	505.323334
69.070251	53.676521
72.04493	925.942688
77.039658	310.055847
79.054932	1886.07373
81.07019	715.320435
82.065872	237.670319
84.081436	10358.432617
84.089745	58.018539
91.055931	229.305634
93.070587	2181.832031
101.108093	186.771988
107.085701	1932.263306
107.092201	62.451237
126.091148	5562.751465
126.100494	96.237831
135.116684	11338.989258
135.133423	150.106293
143.117722	3057.942383
143.124893	115.436775
169.095932	68.740662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225090
PEPMASS=309.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225090
SCANS=13607
39.025074	26.976332
43.020119	925.24292
51.025597	60.478512
53.037865	10.532348
58.961716	40.427643
59.269428	24.455828
65.039742	378.764343
68.998642	125.8116
74.931564	139.781494
77.039642	674.984863
79.054153	47.550705
91.055023	238.848145
91.062866	20.666618
93.033112	303.772736
95.050583	186.615265
95.085968	24.105911
103.054436	368.700684
105.034203	49.884167
105.071945	28.713989
121.028419	2323.832031
128.062653	66.553429
129.03363	51.569542
129.070328	173.905701
131.048676	209.969177
136.973969	78.624916
137.92157	27.211912
145.028687	56.767056
147.080643	283.666962
152.944717	125.425316
154.077881	121.753189
155.085693	590.443115
157.030533	38.36116
163.033142	27.658882
163.038879	2468.143799
163.047806	128.654922
163.055695	20.25943
165.071762	137.538513
167.088394	67.22596
173.023026	574.190369
178.078094	112.736145
183.081238	449.243469
189.056839	67.64048
191.034454	49.203613
195.490234	38.822079
205.064041	60.177208
223.07428	180.352463
223.080582	24.555014
233.061356	19.880959
234.063538	17.076841
251.070694	3808.102295
251.08989	36.530132
309.167603	76.455017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225091
PEPMASS=278.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225091
SCANS=13608
39.208881	17.300589
41.042118	25.149349
42.036499	62.149162
42.041656	11.059719
43.020287	595.068665
44.015202	428.434937
44.017994	32.360023
44.051788	1977.49353
44.057545	68.874695
44.059814	14.432179
51.024899	21.293188
55.019711	203.636719
55.056454	29.702835
56.050617	54.560745
58.04826	32.431789
58.060223	37.655899
58.066654	5385.96875
58.072926	170.391113
72.045227	2332.219727
72.051781	17.947666
72.056747	24.447041
72.081673	717.821045
72.087448	55.295639
73.04187	41.13596
74.097412	737.679688
77.039032	435.425903
79.055252	231.480209
86.060661	818.528687
86.096962	573.949646
86.810555	14.589867
91.054626	1305.99585
91.0625	17.187433
93.071075	135.922531
94.040794	57.339096
98.036713	18.901911
100.075821	1522.14502
103.054855	813.012268
104.05043	26.412851
104.06221	1566.181519
104.071976	64.924767
104.082535	22.810837
106.043892	55.391609
107.050346	169.907837
107.054367	22.357077
108.059464	53.786869
109.028145	20.574163
114.092697	77.582603
115.054382	669.143494
115.098724	513.519226
116.055191	25.731766
116.106445	27.606005
117.069931	892.28186
119.049347	77.394447
119.084846	88.966316
121.064903	650.543213
122.036964	46.326469
127.055511	74.461655
131.049576	749.356628
131.056427	19.988886
132.051147	46.091927
134.071854	104.675293
135.046234	215.694
145.064529	72.729431
147.081284	69.883446
149.059814	829.924805
149.096039	156.418808
159.079834	38.453159
161.059998	204.025955
162.067581	1447.141968
162.077103	37.413506
163.041855	25.415455
164.048203	39.249928
164.083328	700.377625
164.092438	50.697433
177.090881	835.306641
178.142731	14.201657
278.17569	23.939245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225092
PEPMASS=300.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225092
SCANS=13609
72.081764	183.286987
94.063492	210.447189
137.079742	60.028915
159.041168	94.758995
171.040237	255.680588
186.065353	425.08606
229.104568	38.539989
259.122223	23.649828
269.140289	65.908745
285.132385	27.023455
300.156067	92.736298
300.166931	18.61043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225093
PEPMASS=362.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUQUINOLATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O
INCHI=InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
INCHIAUX=LVVXOXRUTDAKFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225093
SCANS=13610
20.243128	11.0
21.183558	11.0
21.64863	20.0
23.41333	11.0
34.138641	20.0
34.809902	11.0
39.707592	11.0
40.028873	11.0
49.625607	11.0
53.775856	11.0
56.745651	11.0
61.818363	11.0
65.619026	11.0
70.300003	11.0
77.154114	11.0
78.033989	11.0
87.570953	11.0
91.891022	11.0
97.471489	11.0
141.424683	11.0
141.92569	20.0
148.035828	199.515457
148.041412	258.484528
160.114365	11.0
161.047806	103.0
176.034775	165.0
181.661606	20.0
204.030228	1447.0
204.038879	94.0
204.045609	130.0
204.725952	30.0
204.883301	20.0
205.423203	30.0
216.555267	16.0
230.215668	11.0
237.652679	11.0
260.092438	939.661804
261.104279	92.0
262.08725	105.0
289.216675	11.0
292.132721	52.0
298.141571	11.0
303.600983	11.0
316.124695	46.0
316.154633	2373.580322
316.165863	245.0
316.208252	11.0
334.165771	80.0
352.955536	11.0
376.004944	11.0
382.010101	11.0
425.559814	11.0
483.471039	11.0
531.592407	11.0
532.084961	11.0
562.1922	11.0
658.69342	20.0
676.793884	11.0
687.574219	11.0
721.742126	11.0
740.13623	11.0
748.654968	11.0
783.86792	11.0
800.310974	11.0
803.709106	11.0
815.542664	11.0
824.213013	11.0
852.809204	11.0
868.585693	11.0
882.39679	11.0
900.327454	11.0
907.183044	11.0
926.585999	11.0
949.0177	20.0
953.862122	11.0
963.276062	11.0
994.071716	11.0
1073.026367	11.0
1074.549683	20.0
1110.701782	11.0
1195.701904	20.0
1204.886719	11.0
1216.97583	11.0
1233.666504	11.0
1249.960083	11.0
1260.822388	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225094
PEPMASS=310.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robenacoxib [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1
INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225094
SCANS=13611
93.071579	87.526695
109.064407	44.146889
123.079857	172.786194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225095
PEPMASS=328.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robenacoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1
INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225095
SCANS=13612
25.471781	11.0
35.525127	11.0
38.077965	11.0
39.024757	132.0
43.020878	103.0
80.348389	11.0
91.057343	101.0
97.073395	132.0
107.087997	125.0
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111.421715	11.0
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123.079498	102.0
125.061577	139.0
129.187454	11.0
174.037903	11.0
174.336395	11.0
177.41069	11.0
187.035294	76.0
209.90448	86.0
220.038361	84.0
228.064072	126.0
232.102127	86.0
233.044159	217.0
234.044998	144.964218
234.052246	1341.035767
247.058716	326.0
248.06665	88.0
250.101715	11.0
252.042862	84.0
261.939911	33.0
262.084198	4381.466797
262.102631	34.0
265.027252	11.0
265.799988	31.0
268.377045	11.0
282.090393	1176.40979
283.079559	152.0
294.057953	52.0
382.648895	11.0
431.281281	11.0
477.535675	11.0
479.2258	11.0
499.13623	11.0
500.034912	11.0
533.59314	11.0
572.291809	11.0
579.02948	11.0
607.349487	11.0
611.630127	11.0
636.361389	11.0
644.262146	11.0
675.601318	11.0
689.667908	11.0
707.333801	11.0
721.269592	11.0
750.770752	11.0
774.153992	11.0
923.757935	11.0
990.213074	11.0
1021.754211	11.0
1071.031128	11.0
1175.994019	11.0
1270.454956	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225096
PEPMASS=408.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL148724 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(cc(F)c1N1CCC(CN)(CF)C1)c(=O)c(C(=O)O)cn2C1CC1
INCHI=InChI=1S/C20H23F2N3O4/c1-29-18-15-12(17(26)13(19(27)28)7-25(15)11-2-3-11)6-14(22)16(18)24-5-4-20(8-21,9-23)10-24/h6-7,11H,2-5,8-10,23H2,1H3,(H,27,28)
INCHIAUX=AGRJUZPPATWGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225096
SCANS=13613
39.021168	46.772533
59.027687	83.832657
67.053009	201.502869
81.055496	48.32196
94.064552	126.123589
96.079254	94.804054
100.057022	47.577557
114.071556	18.759069
179.039093	64.843437
192.049225	38.739204
205.041748	49.136299
207.055435	61.039356
228.070877	44.742157
231.099808	45.537506
233.072357	53.641506
234.040344	20.586342
245.076202	48.32703
247.052185	101.370682
247.086166	184.092911
259.088531	55.125275
261.06781	35.675854
261.106201	118.682564
287.082703	169.90741
289.11554	144.421722
298.114105	222.796997
299.082581	1071.845093
299.105194	48.552711
299.124023	28.364483
315.132355	51.534176
316.141113	57.110958
317.095764	50.637291
318.118713	150.959625
319.116547	38.506878
330.116302	75.699638
332.097931	188.288513
347.134583	64.503639
347.144531	352.520721
347.15625	173.215942
349.157013	94.446625
349.164795	141.698151
364.183624	194.278809
375.134094	41.403469
390.162598	3263.625244
394.151001	34.225708
408.177246	79.633163
408.182068	53.137371
408.203674	14.240972
409.175323	157.457794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225097
PEPMASS=293.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leucinocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C
INCHI=InChI=1S/C17H28N2O2/c1-5-19(6-2)16(11-13(3)4)12-21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16H,5-6,11-12,18H2,1-4H3
INCHIAUX=MLHBDHJHNDJBLI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225097
SCANS=13614
37.006542	80.056633
39.02293	228.330551
41.037209	247.376617
44.048237	226.714691
46.06414	107.229607
53.037464	223.628983
55.053257	5688.8125
55.059273	182.323334
56.005257	12.27396
56.048775	1112.512939
56.240261	17.204165
57.068764	327.918091
58.063931	1731.176636
65.037575	3345.80835
66.032753	50.255932
70.064125	703.859558
72.079712	742.275574
74.095779	835.226868
77.037956	807.567749
83.084587	1189.352295
84.079704	539.928467
86.095718	10970.890625
86.101517	193.12767
86.108383	29.161579
86.642471	19.501928
92.049065	14635.500977
92.060425	147.435959
93.045891	81.756866
94.064163	2005.97168
95.018692	21.074661
98.095695	250.574783
100.111267	858.113892
110.058067	181.769608
114.126289	43.880196
120.043777	35886.351562
120.057106	215.021255
120.800476	12.049005
120.857048	20.25301
121.193329	22.840837
121.340996	26.169804
121.468475	10.235717
128.144516	43.952515
137.04834	26.451178
138.054718	2825.504883
156.174988	6901.449707
174.185425	351.674866
220.133347	507.852478
293.221344	85.813377
294.226837	29.258808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225098
PEPMASS=382.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL369621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c2c([nH]c3ccccc13)C(c1cc3c(cc1)OCC3)N(c1ccccn1)C2
INCHI=InChI=1S/C24H19N3O2/c28-24-17-5-1-2-6-19(17)26-22-18(24)14-27(21-7-3-4-11-25-21)23(22)16-8-9-20-15(13-16)10-12-29-20/h1-9,11,13,23H,10,12,14H2,(H,26,28)
INCHIAUX=NPQHDOLBQQVPMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225098
SCANS=13615
51.022747	162.175034
77.037537	69.849358
78.032852	2955.953613
78.044334	34.244678
79.041283	73.736435
91.053108	92.474609
92.047989	472.612732
95.060356	362.055389
96.042503	85.334221
104.049805	178.557022
107.059547	71.904991
117.056145	72.83709
128.047409	73.1632
130.039383	35.867023
130.064102	677.111877
133.063477	220.383667
146.06102	189.329987
158.060104	1159.293457
167.060425	37.403812
167.072723	68.151108
168.067932	119.285156
181.473984	13.272886
184.063385	210.694092
204.07695	54.275105
207.089218	117.030685
223.085175	139.617416
225.104294	40.94492
232.067978	18.71739
232.076004	87.171005
234.092514	73.060638
234.104538	47.550648
235.08284	79.076447
235.088745	143.316071
237.103012	126.29734
243.102631	60.824272
244.08844	63.869946
246.090927	20.650187
259.099548	100.930252
260.069946	111.79039
260.10553	991.178955
261.101349	59.280933
262.097626	16744.964844
262.11731	84.943092
264.109344	39.579773
264.163788	16.682041
265.604706	13.008094
270.088287	56.552143
270.095245	128.462997
276.102936	402.729248
278.117096	816.861633
279.128235	43.577805
287.092072	108.10997
288.102661	5141.751953
288.126129	134.896698
303.111267	44.046497
380.145081	80.729988
382.143768	112.80809
382.156311	708.065308
382.184509	56.92918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225099
PEPMASS=294.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225099
SCANS=13616
32.125408	83.386055
42.03281	421.646759
44.048283	8291.375977
44.977966	80.189674
45.032646	188.071945
58.063995	10232.285156
58.070889	97.799736
58.689091	31.255589
70.063995	198.241577
72.079987	13537.182617
72.828842	14.782027
77.037735	59.521141
86.096634	101.852318
91.053551	634.428772
98.658707	10.293711
100.111511	21553.708984
100.122955	210.692947
100.8321	27.751221
103.053337	59.948292
105.068825	74.702164
115.054153	1429.487549
117.069183	849.84613
118.1213	308.188873
127.053177	317.556732
128.061768	2609.418213
134.017899	649.627197
142.077881	161.691238
147.026321	2621.244385
147.035629	222.703903
149.020416	37.702393
149.042587	595.751282
159.027115	286.318878
161.004776	110.505318
161.041931	2743.381836
163.038803	80.4832
173.04158	149.553116
175.021576	1389.094727
175.05806	299.722504
177.037125	129.290222
185.041061	383.366241
203.053238	309.303772
276.140656	1125.527344
277.148132	78.24559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225100
PEPMASS=276.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225100
SCANS=13617
45.587811	11.0
79.616379	11.0
80.453827	11.0
102.120659	11.0
143.960983	11.0
144.950134	11.0
258.719177	11.0
431.150421	11.0
511.22287	11.0
539.51593	11.0
547.145386	11.0
563.176086	11.0
668.12915	11.0
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740.037903	11.0
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899.528442	11.0
951.530457	11.0
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1015.077271	11.0
1028.593262	11.0
1056.893921	11.0
1059.939453	11.0
1146.35498	11.0
1160.351929	11.0
1161.272339	11.0
1164.357422	11.0
1206.297852	11.0
1267.142456	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225101
PEPMASS=368.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrazoloacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Nc1c([N+](=O)[O-])ccc3c1c-2nn3CCCN(C)C
INCHI=InChI=1S/C19H21N5O3/c1-22(2)9-4-10-23-15-7-8-16(24(25)26)19-17(15)18(21-23)13-11-12(27-3)5-6-14(13)20-19/h5-8,11,20H,4,9-10H2,1-3H3
INCHIAUX=HZCWPKGYTCJSEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225101
SCANS=13618
58.063873	279.986206
86.096191	172.716583
206.065399	83.583046
222.063049	25.725683
248.080704	53.189854
249.088669	129.470825
275.104034	127.442642
276.110229	184.767456
278.09314	57.810329
295.081726	840.212219
306.111877	555.749146
323.114197	3256.234619
1156.566895	10.165587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225102
PEPMASS=320.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AR-9281 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
INCHI=InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
INCHIAUX=HUDQLWBKJOMXSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225102
SCANS=13619
20.435333	41.309811
24.14459	21.399593
41.835629	36.099503
42.033035	180.793015
43.017357	44.759377
50.300713	18.165424
55.053249	1130.870728
56.048397	1303.797729
67.053261	656.533142
69.068535	73.567497
72.043594	530.701904
73.155418	29.9489
77.037628	292.32193
79.053345	1658.935181
81.06913	606.437439
82.06424	248.979218
84.080124	10360.557617
84.088699	152.477905
85.420921	14.560704
86.916779	12.816952
91.05323	257.813599
93.069038	2606.708008
93.078514	67.116241
93.662018	10.190546
100.328224	27.994164
101.107338	105.607506
107.084885	1873.798096
107.095451	32.230579
107.925781	10.74861
124.075768	93.28009
126.090828	5557.847656
126.103592	41.28651
127.080101	37.554237
133.100327	127.288635
135.11647	12302.790039
135.130386	170.622025
135.996689	14.632241
136.316864	15.10987
143.117477	3555.279785
143.130051	85.720001
152.14032	32.833965
169.097778	43.701088
1192.481079	20.725367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225103
PEPMASS=331.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225103
SCANS=13620
43.016357	153.0
43.053452	137.0
51.737953	12.0
56.799809	11.0
57.255268	11.0
93.070938	105.0
110.052498	11.0
135.116028	99.0
139.110458	100.0
142.078934	111.0
157.101852	84.0
165.113251	45.0
173.880524	11.0
200.305176	11.0
216.971649	11.0
229.825165	11.0
297.209351	11.0
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438.394379	11.0
534.682129	11.0
624.155396	11.0
637.536133	11.0
638.250183	11.0
642.765686	20.0
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685.749512	11.0
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785.387146	11.0
871.653198	11.0
875.794434	11.0
903.961975	11.0
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935.282532	11.0
1013.636536	11.0
1094.97644	11.0
1197.259033	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225104
PEPMASS=347.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225104
SCANS=13621
25.635111	11.0
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38.96043	217.62561
38.962757	564.37439
41.70789	11.0
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102.055595	74.0
103.861214	11.0
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122.652481	11.0
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133.021042	11.0
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208.051941	11.0
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217.471649	11.0
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225.266922	11.0
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377.272614	11.0
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462.31012	11.0
480.891022	20.0
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635.982544	11.0
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729.462646	11.0
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776.661072	11.0
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854.102844	11.0
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1007.864075	11.0
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1187.453003	11.0
1192.784912	11.0
1236.974854	11.0
1248.381104	11.0
1295.863525	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225105
PEPMASS=309.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=warfarin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
INCHIAUX=PJVWKTKQMONHTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225105
SCANS=13622
43.017033	830.677124
51.02177	74.795029
58.959435	74.599342
65.037544	283.846405
65.0439	56.355038
68.995918	77.932564
74.929955	38.291409
77.037582	1036.737427
79.053192	60.919048
89.038124	53.538692
91.053497	495.202454
93.031883	210.245041
95.048927	148.188385
103.053925	409.477325
103.062958	41.449509
105.032433	60.592827
105.045349	87.022133
105.06839	17.270679
107.048172	92.925896
119.004761	16.170973
119.049507	58.546257
121.027901	2716.407959
121.03701	40.311275
123.079865	19.364288
127.052872	24.885653
128.060364	70.245552
129.033066	77.690758
129.06929	189.811386
131.04747	244.767303
136.974426	67.755295
145.029831	110.930717
147.080643	308.698029
153.070374	99.502342
154.942551	12.495546
155.085739	661.291382
155.097183	26.118984
157.029022	77.884308
163.038727	2417.427002
165.068756	51.676311
166.075943	67.526657
173.023895	723.986084
178.078705	259.151611
183.080963	490.608368
189.052856	40.234825
191.034668	179.450882
195.080261	143.940201
205.06723	124.297867
223.076111	135.303741
249.05513	33.800034
251.070724	4219.896484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225106
PEPMASS=278.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225106
SCANS=13623
25.022663	15.14714
41.037949	43.417076
42.033493	47.688339
43.016846	421.113892
44.008884	22.747334
44.012024	284.634064
44.048389	1745.028809
44.05584	22.134239
55.016605	265.708435
58.064034	4538.941895
58.070877	83.354523
65.037415	54.501579
67.052673	11.662716
72.04332	2413.364014
72.051704	47.098656
72.080162	830.732361
74.095123	391.235962
74.101685	40.570225
77.03746	605.519043
78.045876	220.952209
81.033409	51.251751
81.064476	33.403156
86.059029	810.966309
86.067093	50.733032
86.095596	599.006714
87.066948	137.227325
91.05336	1210.784546
92.062523	54.334602
93.032272	14.631596
93.06868	104.351852
95.048302	68.268661
100.075195	1648.411743
101.074623	41.879372
102.045403	66.906784
103.053505	1045.478882
104.06105	1342.750854
104.065811	28.384106
105.042053	15.578643
105.06955	226.742554
106.04303	26.086124
107.047966	345.452209
109.062843	23.415131
114.092354	72.127899
115.053627	583.650574
115.099113	451.47934
117.069145	681.96759
117.082535	37.512306
119.047684	44.171169
119.084587	85.208908
121.064232	683.508911
122.034531	25.001972
128.061813	57.239918
131.04863	850.027283
132.05014	16.189182
134.073761	32.395454
135.042603	195.887375
135.080582	49.489113
144.05835	20.029928
145.064835	160.993469
147.042496	32.559616
149.05925	491.005432
149.096741	98.183067
159.078705	27.395227
161.059311	172.206635
162.067734	1836.345581
163.075027	65.835312
164.047363	29.68656
164.083191	766.494873
177.091049	983.473572
279.17691	15.270407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225107
PEPMASS=300.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acetamidoeugenol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCc1cc(OC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C16H23NO3/c1-5-8-13-9-10-14(15(11-13)19-4)20-12-16(18)17(6-2)7-3/h5,9-11H,1,6-8,12H2,2-4H3
INCHIAUX=AXNKGLDCLYLVLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225107
SCANS=13624
72.080208	208.009888
94.061417	144.01651
108.043526	28.80496
137.081055	48.617519
159.042603	50.000587
171.04071	69.302795
186.064423	521.790283
186.077499	21.263094
269.136658	24.931648
300.15509	166.852371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225108
PEPMASS=362.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BUQUINOLATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1c[nH]c2cc(OCC(C)C)c(OCC(C)C)cc2c1=O
INCHI=InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
INCHIAUX=LVVXOXRUTDAKFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225108
SCANS=13625
27.625423	11.0
27.820595	11.0
34.757614	11.0
39.151573	11.0
45.842678	110.0
62.107754	11.0
65.037949	100.0
66.24939	11.0
114.364677	11.0
140.454865	11.0
148.037262	116.0
156.203491	11.0
158.028458	98.0
158.212128	11.0
160.038818	121.0
160.790756	21.0
168.227692	11.0
188.533356	11.0
202.10527	20.0
204.029175	634.0
211.683273	11.0
222.390839	11.0
260.085144	107.0
260.093689	288.0
278.099365	122.0
282.11322	11.0
297.306824	11.0
314.790924	11.0
316.159241	426.554291
317.634064	55.0
319.487	35.0
322.720734	11.0
323.771179	11.0
362.188538	55.0
430.967804	11.0
473.425659	11.0
482.32486	11.0
495.63324	11.0
554.103516	11.0
594.215454	11.0
614.99176	11.0
626.81073	11.0
636.600525	11.0
644.295654	11.0
670.014221	11.0
690.792969	11.0
766.295837	11.0
822.922363	11.0
830.454895	11.0
831.05249	11.0
871.133911	11.0
877.803589	11.0
911.552368	11.0
948.296753	11.0
952.015015	11.0
983.421326	11.0
1050.083008	11.0
1051.26416	11.0
1211.125122	11.0
1229.825684	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225110
PEPMASS=328.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Robenacoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CC(=O)O)c(Nc2c(F)c(F)cc(F)c2F)cc1
INCHI=InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
INCHIAUX=ZEXGDYFACFXQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225110
SCANS=13627
31.730083	10.481622
81.068542	124.628647
220.035049	95.179977
233.041153	106.253494
234.052368	937.701721
247.05838	230.849182
253.052475	158.522171
262.083435	4032.244873
282.089722	1235.908203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225111
PEPMASS=294.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diamthazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2
INCHI=InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3
INCHIAUX=WGMYEOIMVYADRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225111
SCANS=13628
42.033897	187.682983
44.049709	2067.276855
46.614887	17.374132
58.065018	14637.170898
58.075066	68.91787
59.063278	89.684227
72.08062	3266.007324
72.09021	134.03331
74.096405	206.508011
80.049995	124.240166
86.096176	882.660767
97.01004	163.197815
100.112099	4405.09375
101.10685	56.907028
108.998459	85.087654
109.051384	25.631519
121.010193	73.122147
124.021042	307.136292
135.054169	362.039001
148.022079	114.367821
149.00589	62.989571
150.035736	128.670715
152.016006	293.228027
162.021973	62.62162
165.022858	292.546692
165.049286	384.88324
176.017944	71.58213
177.046921	101.468773
179.063522	147.512283
188.041946	71.554863
193.043243	2227.36377
193.077667	92.671768
206.052719	528.854004
221.074219	2635.693115
223.066864	68.59687
294.162842	405.248199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225112
PEPMASS=281.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=17692-37-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c(=O)c2ccccc2c2ccccc21
INCHI=InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3
INCHIAUX=TVPFRFLDGAWGAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225112
SCANS=13629
58.065567	1035.073364
86.097565	190.256607
135.618179	30.813389
151.054611	1907.629883
167.072037	397.64444
177.057281	273.463684
178.064758	27555.414062
178.078049	329.491089
179.085754	69.635544
179.169495	29.705538
179.25087	35.241997
179.492035	11.0
195.068069	560.486023
196.07515	4841.393066
197.109741	55.801701
208.075668	26462.378906
208.090317	103.142784
208.114517	50.221542
209.257233	26.23031
210.980652	29.524771
236.107101	37914.535156
236.126648	163.600616
236.564468	17.766769
236.76416	25.763847
237.310791	12.352769
238.111328	67.810463
238.129288	106.728912
281.160156	157.4897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225113
PEPMASS=272.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dextromethorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CC1C3CCCCC23CCN1C
INCHI=InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIAUX=MKXZASYAUGDDCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225113
SCANS=13630
39.023781	65.869858
41.038383	272.499847
41.043861	75.735077
42.033146	49.79282
43.018448	37.580818
44.04961	2124.157471
55.05431	666.661194
58.065273	183.328445
65.039528	88.336807
67.05365	325.957611
67.060654	95.462921
69.069679	790.313416
77.038239	343.801727
79.053947	591.754761
81.070259	682.638977
83.084969	104.285347
91.053978	3562.233398
91.067207	50.255722
93.070435	229.760498
95.084152	212.477448
103.054283	148.787109
105.069412	448.006073
107.048393	382.660095
107.084755	146.927979
115.053642	1025.981445
115.642891	32.332363
117.069717	578.018555
119.04995	97.556419
119.084808	564.928101
121.064644	4561.747559
121.081284	69.017746
127.054802	161.821365
128.062271	1872.003296
130.039612	52.328564
131.049561	363.590393
132.05658	1151.201416
135.08046	1041.356812
135.093018	43.326527
141.070145	1244.837158
143.048111	103.768433
143.085846	262.486145
144.05661	1258.347656
145.089096	49.065365
147.080185	12105.636719
147.091431	142.159012
147.098602	63.667782
147.891388	18.447214
152.062943	73.506714
153.069611	177.258865
154.078613	213.883545
155.064575	48.299568
156.056351	770.663269
158.072372	1071.2677
158.085815	35.478504
159.079941	3578.328613
159.093887	130.015366
161.096298	321.363708
165.070831	89.689987
166.077698	112.252647
167.077423	28.986797
167.085205	240.11554
169.063034	48.394932
170.072098	554.39386
170.086578	35.9888
170.110596	59.870125
171.080429	10843.213867
171.094559	77.851936
171.09967	101.88855
173.095901	3192.377197
173.109192	95.621986
174.106323	39.684151
175.112259	19.127785
179.087952	77.158638
180.09433	41.916801
181.101944	263.141022
183.082336	57.955067
184.086945	167.075104
184.093704	41.925793
185.09639	327.589447
187.113708	103.851273
197.095627	162.018356
198.103989	1161.240967
198.11113	15.177616
212.118835	91.773712
213.127243	10721.973633
213.145905	81.953506
213.968811	24.083849
214.356033	14.813668
214.95961	22.924038
215.095963	33.462914
215.143082	12661.756836
215.16124	60.732311
215.171204	33.250431
216.229904	45.757545
229.158325	138.342926
241.159225	635.181641
272.180481	44.707855
272.201141	24555.583984
272.221344	125.282814
272.689789	22.225588
272.980347	18.050554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225114
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEXERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1
INCHI=InChI=1S/C19H29NO2/c1-15(14-20(3)4)19(22-16(2)21)13-9-8-12-18(19)17-10-6-5-7-11-17/h5-7,10-11,15,18H,8-9,12-14H2,1-4H3
INCHIAUX=TVQPXLMQOZWEBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225114
SCANS=13631
41.03936	123.0
41.85128	128.0
42.033352	382.0
43.055725	115.0
44.490711	11.0
55.053989	318.0
56.049328	180.0
57.527576	55.0
58.064911	11187.285156
58.282909	70.0
58.639568	25.0
58.986462	58.0
65.037598	91.0
67.054214	1029.0
69.069061	96.0
77.038681	124.0
79.05471	331.0
81.069588	545.0
83.083214	116.0
86.096428	97.0
91.054001	3285.158691
91.062668	124.0
91.661659	35.0
92.042488	44.0
92.14045	34.0
92.173622	42.0
92.944244	11.0
93.068848	105.0
95.062393	139.0
95.086349	599.0
95.093025	119.0
105.069847	1564.0
105.349113	36.0
115.056374	210.0
117.066483	177.0
117.072685	231.0
121.106087	111.0
121.836578	85.0
128.059921	184.393524
128.066284	103.606468
128.075745	11.0
129.069016	472.41803
131.085815	312.0
133.100952	91.0
142.073441	118.0
143.08284	222.0
145.408218	11.0
151.11261	78.0
155.08667	87.0
157.100449	211.345566
159.118317	93.0
172.120468	72.0
200.416275	11.0
244.206558	318.0
318.261414	11.0
406.96875	11.0
541.96344	11.0
708.463379	11.0
769.644043	11.0
811.790894	11.0
852.766418	11.0
881.607361	11.0
942.964722	11.0
973.966309	11.0
1165.352905	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225115
PEPMASS=302.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trihexyphenidyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225115
SCANS=13632
37.007282	51.863216
39.022755	85.151451
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42.034229	477.468658
44.049625	715.409485
53.038387	78.063217
55.054283	3639.460449
55.059761	14.767785
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56.049564	246.990799
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98.071342	33.243313
98.085472	30.784227
98.09642	74720.5
98.108261	893.113586
98.201958	23.233665
98.255348	19.546719
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98.391083	38.438305
98.45649	22.544628
98.561516	13.062683
98.589272	20.094471
98.621941	21.753351
98.635117	20.309671
98.643806	26.05562
98.650894	25.541784
98.742691	22.590359
98.749695	15.273625
98.791565	29.867146
98.829346	15.283792
98.994812	36.244564
99.092834	154.447327
99.194244	13.993301
99.308891	19.622011
99.558464	12.97627
99.949249	10.087726
103.053795	40.617138
105.069656	306.70459
107.050316	315.664948
112.112083	62.335403
115.053627	181.564148
117.070305	566.522583
117.085175	16.638712
128.062668	114.505882
129.067764	67.14106
131.085785	89.691208
143.086243	51.43383
199.14801	38.025036
284.236664	803.455505
302.24884	340.476593
303.24527	16.068657
303.251617	151.343506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225116
PEPMASS=328.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimenoxadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
INCHIAUX=RHUWRJWFHUKVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225116
SCANS=13633
42.033875	188.0
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105.033333	8104.0
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106.607025	42.0
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151.056625	75.0
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165.070282	2035.401367
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211.11113	223.0
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241.984543	55.0
449.95993	11.0
477.947754	69.0
590.965759	11.0
609.155334	11.0
822.530151	11.0
1193.312866	101.0
1193.573364	11.0
1278.372925	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225117
PEPMASS=523.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRD7929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1
INCHI=InChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38)
INCHIAUX=VKRCTZCBMKVHCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225117
SCANS=13634
41.039471	60.700642
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122.058372	190.819565
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191.084	200.613602
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355.170044	97.629128
355.180542	824.354858
374.25885	170.652756
478.249451	355.888855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225118
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225118
SCANS=13635
43.018074	86.324341
44.012527	50.092579
55.05373	53.531715
126.009857	37.975685
142.065125	29.730581
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277.051483	26.444693
317.059357	24.128016
317.066895	254.788345
317.072632	47.177898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225119
PEPMASS=459.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163065 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C22H28ClFN8/c1-3-32(4-2)12-11-26-22-25-10-9-19(30-22)27-13-16-5-7-17(8-6-16)14-28-20-18(24)15-29-21(23)31-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,28,29,31)(H2,25,26,27,30)
INCHIAUX=RTHYNSVGDSFVTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225119
SCANS=13636
72.080086	486.67511
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100.111977	2863.701172
103.055046	788.515991
119.071701	489.692322
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137.081909	5739.798828
137.096481	30.979578
157.990753	378.6763
239.127579	437.283539
250.054718	697.034912
252.051132	96.106445
386.129028	18180.222656
459.217896	509.193146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225120
PEPMASS=381.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Upadacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12
INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)
INCHIAUX=WYQFJHHDOKWSHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225120
SCANS=13637
43.017601	234.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225121
PEPMASS=387.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mesoridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
INCHI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=SLVMESMUVMCQIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225121
SCANS=13638
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123.1054	18.511051
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387.155579	3944.520996
387.172394	123.970703
387.186584	46.314426
389.15033	124.536407
392.511993	13.268678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225122
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225122
SCANS=13639
43.018494	293.122803
55.017658	185.182022
55.054317	239.015137
67.054161	628.451782
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103.053299	96.52961
105.032524	69.913528
105.069778	532.437073
105.08503	102.693474
107.048943	436.942108
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116.061516	292.351959
119.085823	1263.983154
121.064812	4304.161621
121.100105	63.696499
123.080498	136.904449
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131.047867	82.76783
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145.064499	273.956818
145.101837	295.338501
147.080658	4041.593262
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153.068909	99.622139
155.085159	175.801147
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157.101791	267.861694
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158.079605	107.565964
159.088593	108.392998
161.094849	362.307861
163.075043	285.424957
167.085907	89.015137
171.080063	1340.771851
171.120499	81.981834
173.095703	1766.241577
179.083221	117.755722
181.065186	102.396027
181.102264	141.044083
185.097336	286.828735
187.111923	278.38089
197.096756	144.288361
199.112228	250.44313
205.101685	77.062248
207.113922	209.316956
208.089279	277.252014
210.101837	118.505386
211.110672	299.461304
219.080887	57.928665
221.095383	193.673615
223.112717	504.501373
225.12851	287.9151
237.130371	328.896912
239.143707	418.150055
249.127686	133.350616
251.141373	551.458252
261.12738	200.558548
265.120544	105.235191
265.159882	540.902893
266.166901	927.770325
274.137695	117.863388
277.161957	148.49025
289.159149	310.622192
295.16983	83.163864
307.172638	236.154785
343.187622	135.591858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225124
PEPMASS=442.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24FN3O5/c24-20-13-17(4-7-21(20)26-9-11-31-12-10-26)27-15-19(32-23(27)30)14-25-22(29)8-3-16-1-5-18(28)6-2-16/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)
INCHIAUX=IVBXNOPXIWBLSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225124
SCANS=13641
42.033352	60.693901
45.033649	97.62204
53.00066	27.179247
56.049328	25.163675
56.053944	39.404675
57.059776	35.335411
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91.053963	1258.800781
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95.048935	47.87112
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100.074501	60.37178
117.05629	44.632549
119.049263	3176.68457
121.064987	104.36573
123.041466	37.923241
124.055099	63.071056
125.050064	48.67284
130.065247	94.028908
131.04892	92.154518
135.047821	225.501251
137.058716	46.198784
137.064713	135.343063
141.092316	43.420742
142.051453	23.743803
143.061859	74.882957
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146.060593	84.52269
147.035019	43.740097
147.043915	12370.674805
147.757034	10.696966
148.056702	409.210266
149.05307	82.217606
151.06662	238.566467
154.088318	35.545223
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163.083832	14.188684
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172.055496	117.761459
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176.07663	37.708256
177.080902	73.754601
177.08812	37.238464
177.099792	25.035513
181.079117	31.381094
181.088394	50.798244
185.107193	13.726272
188.07196	46.131107
189.060593	23.572067
189.081863	168.24324
195.092941	733.135254
197.073685	50.719925
197.107803	148.675797
209.108368	171.516052
215.119705	88.33287
217.116028	46.727306
222.117828	27.019432
223.123978	82.754456
234.117142	16.223898
235.124283	930.750977
236.122147	66.304825
241.099564	65.024536
252.151947	69.548004
253.138657	29.116201
278.130005	35.035316
296.134857	25.82744
296.14212	448.488403
297.120972	30.6991
297.127228	87.234108
322.120911	72.964272
325.132568	38.221729
326.123779	50.828762
326.129578	15.33888
352.140289	21.611799
397.191589	45.31678
398.185822	117.063896
398.192749	21.499775
442.171692	65.30703
442.182281	245.84787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225125
PEPMASS=425.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K201 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2
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INCHIAUX=KCWGETCFOVJEPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225125
SCANS=13642
42.033352	107.358421
44.049416	1600.361328
58.065212	958.650269
67.054428	218.7939
68.05056	22.226616
69.970543	56.011509
70.057671	42.026779
70.064842	4787.724609
70.073677	116.777489
82.064598	196.134949
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96.080727	2791.250244
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128.061523	23.453161
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131.086563	256.50885
143.086594	139.153793
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153.034729	173.295685
157.101532	69.246109
160.112885	83.351479
187.939514	18.367437
188.143326	31380.378906
188.16008	183.366745
188.51915	19.418358
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189.909546	16.920378
189.936371	24.525162
190.119553	20.404001
250.08728	126.929634
425.227203	1350.106567
426.214355	12.290629
427.627289	13.900286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225126
PEPMASS=423.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3
INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225126
SCANS=13643
43.017818	502.658936
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91.053535	227.524353
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128.063309	46.915638
131.085052	144.58403
133.065674	60.063148
133.102341	47.495491
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163.111282	183.860672
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253.15625	29.880108
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368.192932	27.454348
385.198334	31.311148
403.208282	18.156294
423.217438	450.108582
423.226013	30.975571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225127
PEPMASS=357.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163014 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCC1
INCHI=InChI=1S/C15H12ClF3N4O/c16-9-3-1-4-10(7-9)21-14-20-8-11(12(22-14)15(17,18)19)13(24)23-5-2-6-23/h1,3-4,7-8H,2,5-6H2,(H,20,21,22)
INCHIAUX=KTPNAHBMENMFEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225127
SCANS=13644
41.03883	65.207535
56.013313	204.06958
75.022408	53.921894
85.077339	44.046253
89.019447	15.171329
94.039932	34.03775
97.019981	79.638542
104.024345	52.450142
107.085297	25.264
109.10202	53.892834
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120.986855	40.330563
124.030289	1303.202515
129.010498	91.918617
134.070312	38.428406
138.008286	34.988449
138.016647	95.135216
139.006454	121.479279
165.021881	92.060493
193.053482	32.87851
202.013672	41.770046
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229.025803	83.646378
229.991699	65.237305
237.051102	29.715084
257.024689	281.612976
261.034973	32.323013
272.0159	25.282795
273.002594	63.912365
277.024048	70.410896
289.020081	12.198198
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300.014191	2486.638428
300.027313	96.219948
300.041443	53.621475
301.020203	65.24469
309.033295	1002.781189
317.061584	79.515022
329.039703	32.272408
337.066437	446.358459
357.071594	491.35614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225128
PEPMASS=549.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163176 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1
INCHI=InChI=1S/C28H44N4O5S/c1-28(2,27(35)31-16-15-22(19-31)30-38(3,36)37)29-25(33)23-17-21-13-9-4-5-10-14-24(21)32(26(23)34)18-20-11-7-6-8-12-20/h17,20,22,30H,4-16,18-19H2,1-3H3,(H,29,33)
INCHIAUX=XPFHXIRRIDHNOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225128
SCANS=13645
44.024704	106.0
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302.676666	62.0
305.555267	24.0
318.197418	116.0
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354.568207	20.0
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357.253204	6545.720703
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772.7146	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225129
PEPMASS=571.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163176 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1
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INCHIAUX=XPFHXIRRIDHNOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225129
SCANS=13646
43.017601	28.59553
97.065674	118.380592
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123.040878	51.339355
123.080765	103.608139
135.11647	26.634052
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300.197113	67.224686
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571.271423	124.427376
571.293457	18973.748047
571.320557	119.943604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225130
PEPMASS=392.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225130
SCANS=13647
31.471914	11.0
39.442341	11.0
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392.1138	13.0
565.467285	11.0
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1238.172363	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225131
PEPMASS=370.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225131
SCANS=13648
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284.995972	11.0
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309.1651	60.0
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405.2659	12.0
437.329803	106.0
456.141144	120.0
457.164795	58.0
459.498322	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225132
PEPMASS=294.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diamthazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WGMYEOIMVYADRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225132
SCANS=13649
42.03405	173.587662
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193.042984	3917.773438
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221.074036	2932.62085
221.087936	56.144829
222.0849	95.244713
294.164642	254.094467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225133
PEPMASS=281.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=17692-37-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c(=O)c2ccccc2c2ccccc21
INCHI=InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3
INCHIAUX=TVPFRFLDGAWGAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225133
SCANS=13650
21.418756	51.605309
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58.065823	1232.86853
151.054489	1336.242065
151.064667	98.369141
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236.106628	33272.0625
236.126404	211.649658
237.367249	41.917374
237.519119	25.718779
237.536072	47.898212
238.529343	13.70457
281.161438	134.166153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225134
PEPMASS=272.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dextromethorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)CC1C3CCCCC23CCN1C
INCHI=InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
INCHIAUX=MKXZASYAUGDDCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225134
SCANS=13651
39.023933	186.083893
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273.316315	20.168251
273.836395	15.569048
273.903473	16.233362
274.760284	25.063498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225135
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEXERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)CN(C)C)CCCCC1c1ccccc1
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INCHIAUX=TVQPXLMQOZWEBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225135
SCANS=13652
24.623405	12.119803
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127.054062	139.512695
128.062164	1234.327759
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142.076828	393.045441
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157.100861	786.675781
158.130264	15.253
199.147064	234.480316
244.205688	1350.97522
244.214584	119.204796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225136
PEPMASS=302.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trihexyphenidyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225136
SCANS=13653
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143.084457	152.776306
189.125717	41.972343
284.236938	790.339355
284.253815	34.67997
302.242126	12.681831
302.24707	597.184082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225137
PEPMASS=328.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimenoxadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
INCHIAUX=RHUWRJWFHUKVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225137
SCANS=13654
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183.080231	2463.966309
211.111389	793.648071
239.106812	2534.374268
282.142944	13.988006
282.150604	199.997192
283.158508	46.726501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225138
PEPMASS=523.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRD7929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1
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INCHIAUX=VKRCTZCBMKVHCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225138
SCANS=13655
42.03458	298.969482
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85.039772	2297.449951
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183.13797	31.182892
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202.077606	950.722046
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215.086838	275.145447
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217.100876	2822.547607
218.113571	76.994057
221.128693	222.822403
228.093033	46.194237
229.10051	158.929321
233.122604	55.729145
244.113419	28.256525
245.128342	300.316345
248.146332	117.514633
256.110168	62.75975
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258.129242	57.566845
259.134918	165.999435
260.144501	168.425964
262.155029	848.392517
262.16214	29.162626
271.134033	33.679134
274.150024	12.749095
274.157196	462.956024
277.182587	35.442421
286.158478	518.413513
298.149933	70.735283
298.160217	448.338287
299.169373	43.533772
301.18222	50.916229
306.201691	60.026699
310.158997	154.028717
311.413452	27.535921
312.172424	375.46637
313.134735	171.455185
327.186737	319.961884
328.843719	15.279124
329.201691	1803.101562
330.210205	45.627987
338.153046	40.653332
355.180023	1070.954346
357.200134	69.131706
374.253967	50.825825
374.261322	56.310223
400.237213	103.515099
478.246826	187.803574
478.252045	199.773117
523.311157	38.573868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225139
PEPMASS=459.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163065 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C22H28ClFN8/c1-3-32(4-2)12-11-26-22-25-10-9-19(30-22)27-13-16-5-7-17(8-6-16)14-28-20-18(24)15-29-21(23)31-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,28,29,31)(H2,25,26,27,30)
INCHIAUX=RTHYNSVGDSFVTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225139
SCANS=13656
44.050064	294.671783
61.979599	66.054749
72.080704	925.395264
72.087975	104.002525
74.098076	29.668804
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86.096237	47.027622
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100.112061	3397.112793
100.118996	146.46875
103.054489	1605.920654
103.064796	79.27858
104.048538	195.5224
104.202919	20.153263
105.071701	54.858719
111.067314	64.928253
118.06559	296.968628
119.072662	1088.075317
120.055634	110.522141
129.070053	228.591721
130.980865	690.404907
132.993607	22.03219
135.064362	66.005775
135.896729	17.869972
136.07457	814.21228
137.082214	5450.786621
137.09079	37.842453
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148.007568	47.523983
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157.991531	733.362793
172.00766	95.133583
173.059692	15.185803
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197.08107	66.58506
209.076782	64.744484
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240.137573	456.68869
250.055069	1485.460083
350.151733	974.702271
350.171082	22.243793
351.151489	87.662628
351.167542	28.661942
385.970673	42.528576
386.128906	22252.591797
386.150513	287.721649
387.281555	17.292366
388.149597	57.834156
389.609955	18.432051
459.220581	617.459595
460.225006	26.393255
460.596161	19.60602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225140
PEPMASS=381.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Upadacitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3c(cc[nH]3)n12
INCHI=InChI=1S/C17H19F3N6O/c1-2-10-7-25(16(27)24-9-17(18,19)20)8-11(10)13-5-22-14-6-23-15-12(26(13)14)3-4-21-15/h3-6,10-11,21H,2,7-9H2,1H3,(H,24,27)
INCHIAUX=WYQFJHHDOKWSHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225140
SCANS=13657
43.019039	12.890718
44.05056	1279.340942
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56.016014	63.566349
56.050076	311.537903
69.056862	55.809792
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159.066513	2333.583984
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282.13446	1498.769653
381.164917	23601.294922
381.188782	98.249443
382.191559	125.628357
385.021088	18.530882
385.613037	24.12538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225141
PEPMASS=387.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mesoridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
INCHI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=SLVMESMUVMCQIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225141
SCANS=13658
37.96312	32.408909
42.035271	323.369263
44.050205	512.37854
53.039627	28.230202
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56.049946	85.105797
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167.072235	39.380623
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258.040344	210.100281
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261.02594	61.692276
268.027039	33.008423
273.516296	21.667439
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321.137024	26.042421
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354.118683	51.297897
355.121338	28.921234
370.151947	345.869049
372.131897	6202.703125
372.894714	13.365569
373.837799	10.98599
387.155762	3945.551514
389.168365	22.506723
390.278137	11.305645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225142
PEPMASS=361.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225142
SCANS=13659
41.0396	110.218124
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297.182739	41.282299
307.169464	219.191437
325.185577	53.965599
343.187103	80.219109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225143
PEPMASS=464.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162874 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24FN3O5/c24-20-13-17(4-7-21(20)26-9-11-31-12-10-26)27-15-19(32-23(27)30)14-25-22(29)8-3-16-1-5-18(28)6-2-16/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)
INCHIAUX=IVBXNOPXIWBLSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225143
SCANS=13660
420.174011	20.559927
421.175873	20.780804
464.153381	90.419281
464.161285	256.823761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225144
PEPMASS=442.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24FN3O5/c24-20-13-17(4-7-21(20)26-9-11-31-12-10-26)27-15-19(32-23(27)30)14-25-22(29)8-3-16-1-5-18(28)6-2-16/h1-8,13,19,28H,9-12,14-15H2,(H,25,29)
INCHIAUX=IVBXNOPXIWBLSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225144
SCANS=13661
42.035114	57.115536
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80.025055	12.250915
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352.141113	28.853191
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397.175446	45.709473
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398.186096	284.729065
399.186462	31.700211
399.203186	16.635176
441.253418	26.197203
442.161163	12.889874
442.175964	401.922028
443.182251	14.47074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225146
PEPMASS=425.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K201 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2
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INCHIAUX=KCWGETCFOVJEPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225146
SCANS=13663
22.092802	15.144166
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189.698624	21.803982
190.018921	17.915049
250.090393	271.841217
425.225586	1641.480835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225147
PEPMASS=423.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
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INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225147
SCANS=13664
43.018661	525.034668
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223.11026	55.891659
223.14769	135.847092
225.166046	56.918583
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229.158737	41.187679
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241.124603	35.411961
243.138489	50.807411
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257.153748	109.630394
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265.150116	47.93816
265.15799	150.303452
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283.169067	74.261162
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285.185211	31.860392
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307.164185	34.61805
307.16983	216.434113
313.184448	57.583416
325.179596	350.564423
343.179016	76.213058
343.188782	276.005127
343.200653	28.468573
385.194824	50.742916
403.21463	33.44038
423.20932	77.015709
423.217834	580.538696
423.234039	13.686795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225148
PEPMASS=472.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-641988 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)NC1CC2(C)OC1(C)C1C(=O)N(c3cc(C(F)(F)F)c(C#N)cc3)C(=O)C12
INCHI=InChI=1S/C20H20F3N3O5S/c1-4-32(29,30)25-13-8-18(2)14-15(19(13,3)31-18)17(28)26(16(14)27)11-6-5-10(9-24)12(7-11)20(21,22)23/h5-7,13-15,25H,4,8H2,1-3H3
INCHIAUX=HYNANJUKEMCYEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225148
SCANS=13665
43.017937	104.804413
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105.069923	320.74234
112.076836	188.488968
120.082268	261.238464
204.065872	200.151245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225149
PEPMASS=317.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225149
SCANS=13666
55.054516	94.021347
68.995216	53.292839
77.041924	24.51762
116.030746	20.172091
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198.052002	208.866852
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199.079422	205.795227
202.007065	28.009199
204.061295	30.840305
212.005997	90.182793
213.103058	44.942535
214.041534	201.809296
219.029358	243.941971
219.039963	23.002892
219.087601	105.852951
224.068436	66.290359
228.997086	71.96077
229.012817	27.489716
230.0383	39.318996
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243.014023	137.690735
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250.997177	48.095192
274.06012	263.421295
317.055756	35.443745
317.065674	300.950989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225150
PEPMASS=370.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225150
SCANS=13667
45.034119	836.631409
166.064514	100.761208
167.072342	2796.062256
178.064972	270.872986
180.079941	165.628708
195.067474	888.032654
196.055145	451.839081
216.06221	808.167053
235.059036	222.124893
244.056198	2137.644043
264.063385	78598.414062
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265.426086	19.265013
265.450012	36.020016
265.511414	20.867495
265.653137	56.913731
266.695892	18.510008
308.088959	714.054504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225151
PEPMASS=392.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225151
SCANS=13668
35.206814	10.673554
321.784515	10.326446
444.996002	10.673554
965.249695	10.673554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225152
PEPMASS=294.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diamthazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1cc2c(cc1)nc(N(C)C)s2
INCHI=InChI=1S/C15H23N3OS/c1-5-18(6-2)9-10-19-12-7-8-13-14(11-12)20-15(16-13)17(3)4/h7-8,11H,5-6,9-10H2,1-4H3
INCHIAUX=WGMYEOIMVYADRJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225152
SCANS=13669
42.039852	187.295792
44.054432	1907.438843
44.988216	14.980867
46.070541	161.257965
46.075657	81.762291
51.152641	71.243202
58.06815	8331.69043
72.08252	1756.36377
86.09761	890.807983
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100.112808	3215.54834
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123.02626	77.875549
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136.022797	188.641357
151.00975	74.666916
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188.039795	103.125755
193.043579	1818.615234
206.051102	437.474945
208.048569	25.740801
221.074203	1941.428833
221.082092	127.889542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225153
PEPMASS=281.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=17692-37-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1c(=O)c2ccccc2c2ccccc21
INCHI=InChI=1S/C18H20N2O/c1-19(2)12-7-13-20-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(20)21/h3-6,8-11H,7,12-13H2,1-2H3
INCHIAUX=TVPFRFLDGAWGAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225153
SCANS=13670
39.027847	126.489281
58.068222	1054.466431
86.098137	204.804642
151.053375	1252.52478
151.06926	111.408012
167.072433	334.833588
177.056412	163.196594
178.015137	21.424078
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195.068619	967.576721
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196.086807	143.219833
208.075195	17993.4375
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236.106628	29656.619141
236.125565	91.675041
237.160843	11.026272
237.766464	44.986862
237.827957	30.211489
239.207214	10.059125
281.164795	98.012756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225154
PEPMASS=272.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dextromethorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MKXZASYAUGDDCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225154
SCANS=13671
37.012581	94.679306
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183.078812	317.975922
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241.158615	574.431335
272.157684	45.558746
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272.201111	29198.216797
272.221588	299.625641
272.342346	37.527325
273.556305	42.568935
274.496338	17.624001
275.035706	13.538883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225155
PEPMASS=304.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEXERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TVQPXLMQOZWEBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225155
SCANS=13672
26.245464	97.0
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567.328613	11.0
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696.633423	11.0
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872.262878	11.0
910.714966	11.0
963.404724	11.0
1027.279419	11.0
1059.21875	11.0
1089.074829	11.0
1229.069824	11.0
1292.465698	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225156
PEPMASS=302.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trihexyphenidyl [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
INCHIAUX=HWHLPVGTWGOCJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225156
SCANS=13673
21.436386	28.718386
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284.236877	789.547913
302.242767	287.027191
302.249725	303.417511
303.247864	108.784523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225157
PEPMASS=328.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimenoxadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
INCHIAUX=RHUWRJWFHUKVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225157
SCANS=13674
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225158
PEPMASS=523.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRD7929 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)N2CCCCN3C(CN(C)C)C(c4ccc(C#Cc5ccccc5)cc4)C3C2)cc1
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INCHIAUX=VKRCTZCBMKVHCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225158
SCANS=13675
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479.258972	103.879425
492.263031	60.808643
506.269958	18.175234
523.306091	73.89595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225159
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225159
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239.096588	71.968636
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245.013031	34.009087
245.020706	117.629517
247.057327	45.571152
249.004211	1139.757935
249.015457	60.992672
250.999359	79.628517
272.045837	48.861481
274.058716	412.427704
274.58786	18.080589
317.067352	291.99527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225160
PEPMASS=459.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163065 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCNc1nccc(NCc2ccc(CNc3nc(Cl)ncc3F)cc2)n1
INCHI=InChI=1S/C22H28ClFN8/c1-3-32(4-2)12-11-26-22-25-10-9-19(30-22)27-13-16-5-7-17(8-6-16)14-28-20-18(24)15-29-21(23)31-20/h5-10,15H,3-4,11-14H2,1-2H3,(H,28,29,31)(H2,25,26,27,30)
INCHIAUX=RTHYNSVGDSFVTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225160
SCANS=13677
93.071297	500.700867
100.112854	3329.672119
137.060059	67.674606
137.08255	5845.430176
137.093384	38.939941
159.989258	72.76252
240.13623	283.633545
271.113617	79.912575
351.154602	60.50246
386.128601	15941.015625
459.219086	595.123413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225161
PEPMASS=387.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mesoridazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
INCHI=InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
INCHIAUX=SLVMESMUVMCQIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225161
SCANS=13678
41.043541	53.263676
42.039009	156.555649
44.054165	618.598633
55.057835	1164.787598
55.064255	89.775085
56.052681	18.745846
58.06815	4086.384277
58.07291	163.049713
67.05645	227.377701
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69.072411	143.591507
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84.081757	948.283386
93.070381	84.562881
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110.095825	122.899765
110.10675	14.725211
112.111771	411.104858
124.1129	392.331482
126.127846	19445.351562
126.135231	44.006897
126.141106	85.846062
126.147873	41.137257
126.46019	10.49585
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127.122604	149.997849
179.074631	230.937881
211.043213	256.814606
226.068192	38.808056
228.998932	33.149643
243.018036	35.590622
244.022125	37.516674
245.032272	65.597824
247.009445	66.019096
258.0401	181.225235
259.012299	1026.614136
261.02478	33.889122
268.025574	59.052605
274.034882	2025.349609
275.041351	151.132111
321.145477	64.739662
324.166229	115.435173
357.101715	39.18961
370.153076	221.882797
371.152191	16.882708
371.163177	49.10907
372.132446	6949.138184
373.154938	34.858704
374.145111	66.663719
387.156494	3131.325439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225162
PEPMASS=361.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=prednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3
INCHIAUX=OIGNJSKKLXVSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225162
SCANS=13679
20.970209	11.0
26.520441	11.0
28.16543	11.0
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102.433266	20.0
103.054123	147.0
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118.339813	28.0
119.084785	435.0
121.064987	1663.0
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128.061859	134.0
131.048996	48.0
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166.091537	173.0
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175.110825	81.0
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192.086639	90.0
196.081985	117.0
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207.112793	116.0
209.093628	284.0
211.110031	91.0
213.129868	111.0
214.011246	11.0
221.092926	168.0
223.111023	578.0
226.135193	11.0
234.099701	101.0
236.120209	95.0
237.129532	299.80365
237.4785	11.0
239.140045	101.0
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241.15947	120.0
245.09491	102.0
247.112839	98.0
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249.158875	45.0
250.136612	98.0
251.143402	553.0
252.691696	20.0
260.120667	93.0
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264.151093	115.0
266.153595	66.0
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276.149017	121.0
279.177032	67.0
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332.614471	20.0
343.180817	69.0
501.877197	12.0
590.65271	21.0
788.469788	20.0
876.740295	12.0
1140.400635	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225164
PEPMASS=442.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162874 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1ccc(O)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
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INCHIAUX=IVBXNOPXIWBLSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225164
SCANS=13681
43.023998	41.365444
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185.107605	70.077942
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191.098892	351.033661
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196.1017	176.771988
201.083862	54.439671
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215.115997	165.513931
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220.095627	56.555786
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397.175751	27.784304
398.186066	465.27359
442.176666	268.845001
442.184296	42.570076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225165
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K201 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)SCCN(C(=O)CCN1CCC(Cc3ccccc3)CC1)C2
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INCHIAUX=KCWGETCFOVJEPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225165
SCANS=13682
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425.226562	1990.590332
425.254333	52.366352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225166
PEPMASS=423.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUDROCORTISONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
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INCHIAUX=SYWHXTATXSMDSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225166
SCANS=13683
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367.194855	20.587313
403.215851	59.384319
423.21701	910.080811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225167
PEPMASS=357.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163014 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCC1
INCHI=InChI=1S/C15H12ClF3N4O/c16-9-3-1-4-10(7-9)21-14-20-8-11(12(22-14)15(17,18)19)13(24)23-5-2-6-23/h1,3-4,7-8H,2,5-6H2,(H,20,21,22)
INCHIAUX=KTPNAHBMENMFEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225167
SCANS=13684
41.043953	20.172764
56.016121	168.464844
58.068546	48.620152
84.045952	81.369743
94.040672	25.566036
97.020302	78.24678
104.023682	30.451136
105.069328	48.766438
109.06604	47.266151
111.000023	282.862762
112.996605	94.243996
115.078812	30.782749
120.005371	37.17329
122.021454	34.041523
123.042107	18.947269
124.031319	1250.857666
124.040764	83.310066
125.817215	13.119889
127.017578	47.637745
129.009399	45.579994
132.057404	78.523262
137.004333	77.649521
137.051498	34.867458
139.005753	135.731873
153.028427	23.679436
165.021744	28.583612
165.027039	33.294106
193.047089	70.735176
198.046661	11.661241
199.052109	41.455048
214.021774	15.279134
226.066345	71.782883
229.027679	80.082695
229.996704	47.360451
231.023285	32.988148
234.022202	29.675901
242.058838	46.756092
245.997696	28.814606
252.010712	37.921925
257.022552	147.288803
259.021484	42.736687
261.03186	46.572929
262.017395	44.022842
262.05304	22.200972
272.019318	117.756248
272.026611	44.659107
273.006073	46.755386
277.02774	50.543102
288.051758	20.614309
289.030426	605.293396
290.022491	36.214943
300.014832	2853.815186
300.0336	65.915855
302.027222	52.44371
309.035095	1274.90564
317.062042	131.466873
329.041809	44.806931
337.067322	662.918762
338.077606	23.609131
339.790863	17.894964
357.073059	645.873779
357.086853	44.424366
359.070496	112.799454
541.698181	28.109667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225168
PEPMASS=571.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163176 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1
INCHI=InChI=1S/C28H44N4O5S/c1-28(2,27(35)31-16-15-22(19-31)30-38(3,36)37)29-25(33)23-17-21-13-9-4-5-10-14-24(21)32(26(23)34)18-20-11-7-6-8-12-20/h17,20,22,30H,4-16,18-19H2,1-3H3,(H,29,33)
INCHIAUX=XPFHXIRRIDHNOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225168
SCANS=13685
43.021755	92.339775
57.462132	12.854524
113.057983	57.418587
119.084892	67.217133
125.095757	24.538929
199.097702	93.591057
226.083633	46.282619
321.195221	1167.465942
363.241119	32.801022
363.251434	59.451908
379.236023	1734.121582
407.231476	519.054932
571.274109	458.254547
571.293213	25017.044922
571.323547	168.387924
571.33252	13.866023
572.349304	33.351036
573.567566	19.643389
573.826416	10.733212
574.069458	13.810699
574.571594	13.893018
1004.255859	54.957844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225169
PEPMASS=549.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163176 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1cc2c(CCCCCC2)n(CC2CCCCC2)c1=O)C(=O)N1CCC(NS(C)(=O)=O)C1
INCHI=InChI=1S/C28H44N4O5S/c1-28(2,27(35)31-16-15-22(19-31)30-38(3,36)37)29-25(33)23-17-21-13-9-4-5-10-14-24(21)32(26(23)34)18-20-11-7-6-8-12-20/h17,20,22,30H,4-16,18-19H2,1-3H3,(H,29,33)
INCHIAUX=XPFHXIRRIDHNOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225169
SCANS=13686
28.81909	11.0
29.6339	11.0
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86.067223	11.0
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101.233513	146.0
114.937332	11.0
137.691788	11.0
146.100449	101.0
148.039398	126.0
202.120834	56.0
202.219086	66.0
204.102051	6133.223633
205.10173	191.32785
205.126236	14.0
205.38501	54.0
205.670959	38.0
205.693497	11.0
206.121094	161.0
206.164536	29.0
222.110672	394.0
222.137894	29.0
226.017105	32.0
229.206467	11.0
292.84198	94.0
297.177032	11.0
299.216583	15.0
299.969604	83.0
300.010406	23.0
300.062103	90.0
300.195618	28363.474609
300.206299	339.0
300.217194	76.0
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300.522064	26.0
300.549286	37.0
300.777313	90.291664
300.952393	22.0
301.050507	22.0
301.061401	45.0
301.164978	36.0
301.219482	69.0
301.333984	28.0
301.421234	11.0
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301.481232	13.0
301.563049	22.0
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301.773071	33.0
302.029602	46.0
302.073273	29.0
302.136078	34.0
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303.095062	47.0
303.223602	11.0
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318.233643	16.0
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321.404724	38.0
346.599243	11.0
357.254181	13534.224609
357.274414	209.594208
357.345093	104.0
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359.47702	15.0
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360.952576	49.0
362.335449	11.0
383.485138	11.0
385.249634	2514.406738
387.552643	25.0
391.079224	44.0
403.270508	11.0
404.090942	25.0
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468.987244	35.0
492.296631	90.0
499.262787	80.0
504.15625	85.0
505.101776	92.0
508.839691	30.0
516.781677	99.0
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518.103516	90.0
518.264404	74.0
533.230835	27.0
539.15155	87.0
546.46991	31.0
546.502991	52.0
581.394653	66.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225170
PEPMASS=392.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225170
SCANS=13687
43.580475	11.0
52.204762	11.0
57.11227	11.0
63.280388	11.0
68.740242	11.0
149.478012	11.0
191.547165	11.0
249.605316	11.0
293.839966	11.0
349.118439	11.0
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370.736633	11.0
381.29837	11.0
392.111084	89.0
441.781982	11.0
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593.664307	11.0
598.00415	11.0
728.681335	11.0
757.001221	11.0
768.661499	11.0
914.928772	11.0
919.68573	11.0
1117.748901	11.0
1212.649414	11.0
1299.046997	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225171
PEPMASS=370.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ETOFENAMATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
INCHIAUX=XILVEPYQJIOVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225171
SCANS=13688
43.022491	116.437988
45.038151	536.591064
67.056694	104.829727
95.048668	95.257874
109.012543	60.209156
167.073181	2382.776123
195.066681	1130.13269
196.056229	368.085846
216.061264	983.822144
244.056137	1744.580811
263.052948	98.304131
263.964783	54.087597
263.985199	27.352854
264.045563	51.822342
264.063293	68391.65625
264.082672	693.483276
264.5354	13.826649
264.545013	31.085752
265.044373	41.128937
265.180817	19.914862
265.233643	18.912401
265.590363	65.652069
265.721619	35.693405
267.871429	40.647148
308.090057	971.106995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225172
PEPMASS=442.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=109002-91-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C24H31N3O5/c1-15(28)31-9-7-27(8-10-32-16(2)29)24(30)18-11-20-19-5-4-6-21-23(19)17(13-25-21)12-22(20)26(3)14-18/h4-6,13,18,20,22,25H,7-12,14H2,1-3H3
INCHIAUX=LXWNLFQDQZPCPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225172
SCANS=13689
29.125723	48.722225
42.03426	156.877518
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224.117798	72.84623
225.138794	11082.495117
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235.120972	218.174347
238.110947	636.229187
251.118393	168.238373
253.133865	17868.076172
253.147781	139.577927
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254.107529	11.192301
254.116745	39.700352
254.36467	17.363598
254.724884	46.235523
267.149994	61.243423
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299.161957	59.599575
327.163666	55.477493
337.153046	268.759155
337.159943	75.656807
339.170044	238.396103
351.169342	59.223476
382.21228	630.652527
400.227722	50.508259
401.22522	137.893112
440.206177	43.481995
442.170654	45.539654
442.233643	16943.714844
442.257843	130.045944
442.289734	15.673604
444.281982	26.910965
444.419495	25.365313
444.49234	26.778578
445.488495	12.31905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225173
PEPMASS=340.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=papaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1
INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225173
SCANS=13690
67.052673	62.742657
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103.055	563.383545
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235.095642	54.746365
236.10907	154.631638
241.109161	73.434418
249.11467	273.050201
263.094269	112.573372
264.100525	236.839264
266.120636	145.585434
278.119324	156.857132
279.126038	397.076599
280.098022	321.575684
282.11499	453.465576
293.100891	105.276344
294.114471	449.638367
295.120148	1965.552368
296.128235	4854.036621
296.152069	67.357307
296.165192	22.955244
297.14447	43.266045
307.119843	108.968994
308.095123	168.70578
308.120941	170.637909
308.130341	374.283081
310.107758	861.732666
324.123383	23334.390625
324.146851	146.246719
325.630219	15.085403
326.129059	35.918396
340.141083	101.834702
340.154633	28401.478516
340.175751	89.653259
340.701172	35.584305
342.08728	23.537729
342.154083	74.93367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225174
PEPMASS=400.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7491667 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1
INCHI=InChI=1S/C20H18FN3O3S/c1-27-15-6-8-16(9-7-15)28(25,26)24-19-4-2-3-18-20(19)23-17-10-5-14(21)11-13(17)12-22-18/h2-11,22-24H,12H2,1H3
INCHIAUX=ANAASBWERXWAPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225174
SCANS=13691
43.018204	29.909069
55.054638	47.021465
67.041931	41.267105
93.058502	128.716202
95.085793	48.47094
97.065514	25.394884
106.054016	113.317802
111.08136	32.318005
123.081314	37.101547
133.061844	162.252747
134.070923	588.52594
139.075211	42.027378
148.054779	52.162426
176.070038	22.361525
185.063568	111.1418
208.085602	42.764202
209.088211	54.305206
209.094193	109.857246
211.065659	225.479385
212.062012	61.098373
212.073929	2069.453125
212.087708	42.305836
214.074692	117.447807
228.09317	1802.532349
229.100845	12141.042969
229.118729	119.988586
229.203552	52.116234
230.08046	13.079627
230.095352	64.227066
230.449219	11.270179
230.744965	10.265367
230.801346	12.517691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225175
PEPMASS=381.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=econazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225175
SCANS=13692
23.670071	29.0
26.024334	88.0
38.963062	22.0
43.017174	98.0
49.463989	96.0
52.831009	117.0
54.034153	102.0
63.022354	313.0
65.038605	208.0
69.044739	2449.0
69.052628	95.0
69.381905	102.0
69.849731	12.0
70.042824	92.0
70.278305	15.0
71.065224	14.0
72.983238	84.0
75.665451	154.0
81.044762	459.0
81.449837	41.0
82.053177	589.0
82.714821	96.0
83.049408	67.0
85.730042	97.0
87.967949	59.0
89.038635	1898.0
90.045769	673.0
91.013657	46.0
92.732826	44.0
94.816437	86.0
98.999054	816.0
99.004669	111.0
101.008781	118.0
102.046921	143.0
117.480118	119.0
119.085762	103.0
121.96521	117.0
124.517769	73.0
124.940498	88.0
125.004395	319.0
125.015274	66964.84375
125.028755	647.367371
125.06517	99.0
125.102058	24.0
125.114357	17.0
125.149498	22.0
125.254936	55.0
125.279549	28.0
125.392082	14.0
125.425499	24.0
125.546898	14.0
125.641945	35.0
125.685959	27.0
125.761681	14.0
125.83567	23.0
125.853287	11.0
125.862099	24.0
125.902626	41.0
125.918488	43.0
125.981941	35.0
125.99781	13.0
126.071861	27.0
126.177696	13.0
126.205925	13.0
126.336525	23.0
126.465431	35.0
126.527252	13.0
126.559059	33.0
126.863144	26.0
126.914452	52.0
126.98381	89.0
127.012238	6897.0
127.022568	87.0
127.105614	59.0
127.135712	77.0
127.575279	12.0
128.397949	40.0
128.497635	28.0
128.508316	42.0
136.071121	11.0
138.077271	31.0
145.065826	24.0
157.190674	20.0
158.977768	198.0
160.972153	73.0
162.013992	119.0
172.990936	123.0
193.056213	88.0
200.220367	11.0
204.038681	79.0
205.051743	115.0
211.998428	85.0
231.537735	11.0
233.194489	11.0
247.009064	73.0
255.008835	84.0
282.983673	133.0
284.985443	53.0
335.148193	94.0
381.032532	2268.48999
381.052399	85.0
383.027893	1239.24585
383.06012	31.0
1136.52063	147.0
1247.92334	115.0
1265.757812	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225176
PEPMASS=325.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225176
SCANS=13693
33.148987	105.0
34.855961	81.0
39.022888	86.0
43.019238	144.0
47.485947	11.0
57.033657	101.0
64.187248	57.0
65.039497	1779.0
65.044479	65.0
69.069595	238.0
70.307274	133.0
72.846443	43.0
75.023346	96.0
75.676384	76.0
90.034508	864.0
91.723763	87.0
92.049858	10225.518555
92.061012	60.0
92.590714	25.0
92.867477	37.0
92.940147	27.0
93.058136	383.480438
93.326653	13.0
93.624275	13.0
93.685066	12.0
94.787384	79.0
107.084702	109.0
110.058174	90.0
114.602303	84.0
120.016518	31.0
120.044312	31673.0
120.056633	217.0
120.067329	215.0
120.64019	34.0
120.736809	14.0
120.933632	34.0
120.978539	16.0
121.01136	35.0
121.042862	275.952789
121.078758	27.0
121.132332	11.0
121.557938	40.0
121.649734	12.0
121.77449	14.0
122.894943	47.0
122.900169	44.0
123.081062	349.0
125.058151	90.0
131.861099	11.0
137.097183	106.0
137.106384	14.0
140.028061	234.0
141.090683	105.0
145.024216	98.0
145.029892	60.0
145.101776	80.0
146.023026	1408.0
146.533676	27.0
146.76001	17.0
148.626724	13.0
149.100052	97.0
160.037415	343.0
160.052872	86.0
162.05397	202.0
169.018921	89.0
188.032166	255.0
265.134735	104.0
287.062622	102.0
289.051178	26.0
289.061859	81.0
307.056183	85.0
307.073639	330.0
325.528564	66.0
839.591553	11.0
913.681152	11.0
1136.711304	61.0
1211.332642	11.0
1255.241211	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225177
PEPMASS=292.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopentolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225177
SCANS=13694
23.163595	47.618362
39.02346	116.38681
41.03891	192.705994
42.034916	384.078278
43.018696	214.648773
44.050076	1002.963135
44.056057	61.730904
45.034645	290.952911
46.066097	70.720955
55.017609	20.369791
55.054352	112.757851
56.049347	468.520935
57.033653	55.676498
57.057869	576.466919
57.069889	394.167328
65.039642	515.174622
67.054581	4122.069824
67.063271	24.956741
69.071198	318.542236
70.065605	2086.387695
70.071564	34.684574
71.074196	35.456764
72.009857	54.563305
72.057938	10.034258
72.069672	107.035072
72.081093	23613.279297
72.090416	347.961578
72.131584	29.384525
72.710022	21.758463
72.837303	20.752865
73.027657	76.091461
73.078056	111.25383
77.038544	241.522125
79.05471	2144.00708
79.068855	41.434765
83.050835	102.520035
85.065056	3178.766113
85.076302	15.506698
89.02253	50.008083
90.091545	3424.205078
91.026421	12.071575
91.054413	19689.291016
91.065117	132.721283
91.07222	14.796021
91.218292	15.482172
91.796371	17.086494
97.065247	114.211617
99.045151	39.612019
105.033127	233.378479
105.071434	50.366486
107.049637	781.643188
115.054283	1850.87854
115.067581	22.018017
117.069534	136.376785
119.049118	231.999924
125.060783	22.507307
127.055161	47.560402
128.062561	519.860413
129.069992	8888.130859
129.080475	11.133049
129.08403	59.393208
129.095474	47.604183
131.085648	117.494865
135.043518	54.222809
141.069382	89.795135
142.077545	652.773499
142.086777	26.60351
145.063461	14.132503
155.060165	53.01395
155.085281	81.728981
157.101303	4657.51123
157.111465	61.474083
157.122726	16.598412
163.075272	1648.493164
175.112549	156.216583
185.096161	197.535309
229.11409	12.831845
229.122726	957.523499
229.138977	49.707195
274.17926	417.253845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225178
PEPMASS=274.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopentolate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225178
SCANS=13695
52.754551	11.0
137.040176	11.0
213.55632	11.0
515.371948	11.0
671.257324	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225179
PEPMASS=333.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfadimethoxine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225179
SCANS=13696
43.020267	89.288536
79.054337	89.027039
333.05954	30.147076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225180
PEPMASS=311.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfadimethoxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225180
SCANS=13697
39.023277	108.693481
42.034367	94.893501
43.01894	13.389952
53.038944	76.717674
56.049744	243.430054
57.044888	234.61673
58.029663	224.137253
65.038956	5087.309082
65.05085	76.391182
66.035202	120.169006
67.029587	651.095886
68.013275	145.116516
70.053894	68.460388
72.044746	485.342804
79.030075	60.627724
79.056458	24.761814
80.050041	1316.599365
80.061043	30.659981
81.044907	336.472992
82.029045	499.133759
84.032516	302.052155
86.023727	223.298645
89.071381	167.297272
90.034607	39.012276
92.049667	12088.46875
92.057983	84.638428
93.046165	51.30928
93.057297	579.354858
95.024544	60.550327
95.047829	31.845379
96.05603	174.644104
98.048264	472.21225
108.044525	8979.464844
108.053406	44.006302
108.058144	105.178276
108.067909	47.497383
108.951393	33.546967
109.040047	197.029526
109.073883	11.905949
109.099678	12.309156
110.035225	484.414673
110.059906	71.171104
111.019798	238.593796
111.055435	118.656235
113.033958	44.242264
113.057037	175.751007
113.070221	56.962513
118.051605	128.399246
124.013733	51.565777
124.02182	29.836401
124.050316	550.368408
125.058304	817.815308
127.050751	581.337952
137.034012	42.133678
139.039291	27.846933
140.046249	160.459427
141.053375	1171.192993
144.05571	53.124088
145.065292	56.318005
146.072006	73.979912
154.061584	1159.784912
154.07312	37.569687
156.011505	3411.814453
156.076691	7282.395508
156.08786	58.333679
156.096054	49.373089
157.07399	183.12999
171.063416	19.053671
172.051468	51.286507
172.073303	60.233955
173.057404	610.597961
173.064072	67.386612
173.068481	23.1703
218.022568	588.472839
230.078629	497.442139
245.103348	944.59729
311.081055	750.112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225181
PEPMASS=327.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brolaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1
INCHI=InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2
INCHIAUX=MLHFXOOXBZMGSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225181
SCANS=13698
42.034927	226.505859
69.045006	6886.272461
77.041557	90.579865
102.046997	2711.491943
152.061432	70.579865
158.105682	47.882786
165.069397	12758.217773
165.084137	115.33831
178.077774	1507.698853
179.08519	18878.054688
180.032074	49.31786
180.093399	33309.640625
180.109436	216.643356
180.312469	11.148702
180.965073	335.150299
181.749115	33.548378
259.011353	1633.288452
261.008698	618.093018
329.05011	251.078598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225182
PEPMASS=356.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1
INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)
INCHIAUX=FIKPXCOQUIZNHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225182
SCANS=13699
39.023399	84.881584
41.040009	164.340668
42.034786	85.233864
43.018208	23.202784
43.041058	33.872971
44.049637	58.932983
52.018826	111.2519
55.029793	36.821293
56.050026	23.317223
57.05698	154.853561
58.065498	1370.930542
58.074249	15.31168
59.049622	56.346542
67.029594	87.565598
68.013229	53.870407
69.045685	46.446911
70.064987	46.504105
79.029709	554.789307
81.045731	47.631828
81.069473	17.083113
83.051178	25.184908
91.055	100.798592
94.040108	452.629608
103.053986	31.607809
105.046486	76.189796
106.040047	755.951599
106.051941	61.790211
109.046402	144.097855
110.03566	131.494324
110.04789	45.208294
111.045692	34.6716
111.060104	124.829155
118.039719	71.258804
119.048988	53.813435
123.059174	42.657864
123.066437	30.61784
123.079224	10.656805
129.045898	37.885105
133.0401	16.409227
133.051239	1315.839355
135.047089	28.246735
135.066345	90.752831
137.04155	26.799761
138.031708	30.855406
139.055222	232.454849
146.055435	44.060272
149.076019	132.985779
151.056564	17.783291
151.062103	82.514488
152.050339	15.622372
159.068039	29.869236
160.050797	63.735302
160.061661	953.352722
160.071869	14.483143
161.032761	22.206038
161.045837	29720.625
161.054306	40.820297
161.066498	16.740549
161.644867	14.623827
161.907272	19.819321
161.946777	15.632198
161.990005	15.528773
162.027863	13.848548
162.058426	17.853571
162.19899	15.847309
162.468857	10.124852
163.062729	190.143784
163.075577	13.143152
177.070786	200.375351
179.055771	39.560589
187.052658	12.165354
187.060837	785.309021
189.078339	31.128098
194.097565	224.273483
196.112473	60.546856
200.069275	16.045141
201.072571	24.963182
201.077927	70.442703
202.085617	83.893471
218.103561	1788.385254
299.093964	1750.861694
299.110535	15.015352
300.107361	64.161057
339.124573	78.067123
339.130707	30.286041
356.150452	949.608276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225183
PEPMASS=303.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neticonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOc1ccccc1C(=CSC)n1ccnc1
INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
INCHIAUX=VWOIKFDZQQLJBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225183
SCANS=13700
30.676804	26.024172
37.00769	76.425041
39.023453	488.01535
39.028446	52.550079
41.039352	1699.893677
43.054966	2458.934814
43.059742	82.655159
44.979519	93.12117
46.039936	10.395609
55.054966	82.705856
57.98769	43.209465
58.995388	886.81073
61.011158	3328.823486
61.01783	77.499161
63.006149	21.017208
69.044876	9172.581055
69.054153	111.241051
70.042366	45.713226
70.773369	10.182908
71.084816	108.750374
77.03746	151.431793
78.047302	161.252762
81.069458	32.813705
89.039162	105.693153
90.046761	390.682404
91.054527	2263.199219
91.063461	29.483339
93.069221	147.210831
103.054207	1777.303101
105.036476	46.301674
105.077339	29.944361
107.04995	297.257324
109.010941	108.034943
113.105476	20.8071
115.054298	292.289551
117.070267	525.389343
118.041336	3136.738281
118.049744	45.645573
118.054863	57.809029
121.010864	1396.993164
121.020302	44.737526
122.010956	38.222794
129.069763	56.517345
130.079773	28.290817
131.042587	55.324608
131.049591	1298.153931
131.08432	87.385414
133.066605	31.982113
134.020508	53.295357
135.027222	201.63533
137.042007	12245.771484
137.053635	117.16066
139.036774	58.414501
144.056946	380.808044
144.093384	32.387684
147.026505	35.190342
149.004807	476.074951
151.057266	89.136009
159.080765	69.05616
164.027802	55.426105
165.036804	1883.753174
187.112396	553.511902
207.120056	132.958923
303.148041	64.565163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225184
PEPMASS=294.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acetaminosalol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
INCHI=InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
INCHIAUX=TWIIVLKQFJBFPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225184
SCANS=13701
79.0224	56.808201
95.08503	37.006039
109.103012	30.77622
123.081604	60.860752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225185
PEPMASS=451.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225185
SCANS=13702
29.865309	11.0
69.066986	109.0
137.496536	11.0
145.120697	11.0
230.89769	11.0
452.414795	38.0
541.670593	11.0
810.915039	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225186
PEPMASS=469.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225186
SCANS=13703
55.055309	266.262451
67.056076	98.361282
69.070427	1221.31897
90.047386	234.646423
105.035027	122.52137
111.116257	480.339844
149.022949	214.872772
179.082642	148.783234
181.096771	98.673805
183.112701	93.957756
193.100845	224.135559
195.117615	286.406677
207.115173	263.322601
221.136032	82.367096
236.157104	1502.852051
251.179474	11071.03125
251.197937	160.134216
284.158813	31.645679
326.20224	102.394997
339.136505	53.576878
341.11795	150.446869
353.152832	461.838898
367.170624	101.131325
372.201111	46.379162
382.151764	156.837601
423.229767	166.225494
451.224457	1831.324097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225187
PEPMASS=442.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=109002-91-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C24H31N3O5/c1-15(28)31-9-7-27(8-10-32-16(2)29)24(30)18-11-20-19-5-4-6-21-23(19)17(13-25-21)12-22(20)26(3)14-18/h4-6,13,18,20,22,25H,7-12,14H2,1-3H3
INCHIAUX=LXWNLFQDQZPCPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225187
SCANS=13704
42.033806	96.598518
43.017845	614.699341
43.023205	32.248508
44.049652	1278.867798
55.017075	144.160797
56.049374	151.354889
57.035793	32.390656
58.064854	293.819977
69.070404	31.270882
70.064598	471.282776
72.045097	164.887344
80.049103	56.518074
82.064713	192.82196
84.080605	143.438766
87.043663	4441.180664
87.124619	14.418115
88.075378	83.496605
94.064735	161.697372
98.060417	184.322495
114.05455	454.236633
116.069275	103.983704
120.145042	43.080894
122.059402	50.578945
124.074394	36.813061
126.091217	169.81749
127.054832	70.54454
129.070023	96.073929
130.063431	39.855438
130.086243	120.067413
132.06517	564.005188
142.086319	323.166107
143.073151	98.69725
144.081039	599.388611
150.2771	18.219267
152.061172	24.876627
154.065659	1131.037842
155.0896	44.555363
165.070358	205.109177
167.072449	543.714172
167.084915	118.574341
168.080475	2114.169922
168.092316	36.763577
169.095337	27.000263
170.097153	174.763123
180.080475	311.998108
181.064117	88.486969
181.078888	21.542147
182.084122	122.631599
182.095306	793.516296
184.09848	470.931305
184.10994	65.381996
190.10762	126.404579
191.072601	88.146851
192.080536	342.213806
194.076019	36.210785
194.09671	1341.784668
194.112579	18.292629
195.095978	184.788254
196.075729	146.414001
196.113617	73.13224
197.09787	41.433502
197.107666	812.566345
202.107117	161.973114
207.091675	68.414253
208.073975	514.969055
209.108109	145.000229
210.090881	1617.492798
212.108337	49.831924
220.102539	43.795753
222.083496	37.075329
222.092255	287.576721
222.116104	83.080849
223.121582	117.972397
223.126862	100.939842
224.120636	33.468201
225.139053	7076.193359
225.159134	30.061199
235.121994	240.76236
238.111053	441.471893
251.117233	119.139664
253.13353	10179.974609
253.150024	127.062904
265.130768	75.166954
279.14682	64.325684
337.153198	117.860168
339.171082	102.152946
351.170868	68.568848
382.214417	604.177795
399.188965	43.155884
400.216553	20.716064
401.226593	39.678192
436.802643	14.993833
440.21814	140.434021
442.017792	46.194389
442.110352	24.810966
442.233734	11576.294922
442.270233	62.585117
442.751068	15.191655
443.101532	11.182725
443.262543	114.92347
444.607147	10.569955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225188
PEPMASS=340.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=papaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1
INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225188
SCANS=13705
51.022953	70.424232
55.016907	88.561935
59.012596	55.447254
77.038094	1286.960205
77.046806	102.161873
89.038277	239.304962
91.05378	445.132782
95.048813	2837.021973
102.043846	61.273991
103.041962	177.304718
103.053719	1207.914795
105.061905	72.263588
105.068695	95.848442
107.049095	836.412292
114.045471	226.544434
115.054306	1462.12915
116.05043	521.151184
118.06604	248.375992
119.048225	174.828125
123.044044	3939.065674
127.041504	399.590393
128.048965	2320.264893
128.061325	65.892418
130.063812	959.544434
131.049225	1432.516968
133.065201	472.956268
135.044876	205.279007
138.068268	417.961792
140.050674	323.297516
141.056732	844.976013
142.065018	1597.816406
144.044113	945.024109
144.058029	400.279175
145.064377	420.787689
147.044922	129.451218
147.07962	206.940918
148.051727	708.248657
151.074692	678.762329
155.072571	82.763245
156.044846	2934.352539
157.089371	204.115524
158.059967	2875.974609
160.034912	43.950165
160.051102	568.237427
168.054031	218.377609
170.059464	1121.114502
171.067673	13597.886719
171.077133	116.135559
171.091766	33.882671
172.040314	279.858429
174.055832	543.779114
175.075638	774.686096
181.088486	79.083656
185.049545	61.148365
186.054947	1343.387695
187.062881	2437.912598
190.087112	105.866371
191.073181	58.917175
201.081223	100.175224
202.086533	27964.220703
202.102386	237.980362
202.50737	15.207437
203.100693	100.489662
203.441818	17.454437
223.096771	20.911795
225.078354	103.853951
228.097397	116.433388
236.098404	143.247726
240.103027	292.076782
249.109253	29.94566
251.098373	52.433952
252.101578	180.864532
264.101746	234.520874
266.117981	144.856491
267.124237	149.1884
278.115601	95.386932
279.088776	144.920746
279.125305	279.901611
280.096497	363.945923
282.112	654.313232
293.104797	131.610062
294.111267	462.515778
295.120209	2661.723633
296.128113	4791.095703
306.122742	80.452995
307.120422	136.292084
308.092834	96.245247
308.131958	337.12088
310.106171	1131.28894
324.122742	23923.496094
324.143768	83.520256
324.742371	27.242777
325.115479	143.086823
325.148376	102.945534
325.164246	80.081963
325.704803	23.82621
327.158875	45.460075
340.154724	28991.564453
341.362671	42.507614
341.600281	52.651173
341.63031	37.036098
341.774841	13.540272
341.880005	25.779432
342.686035	27.329449
342.761627	41.446926
343.481995	10.775815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225189
PEPMASS=400.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7491667 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1
INCHI=InChI=1S/C20H18FN3O3S/c1-27-15-6-8-16(9-7-15)28(25,26)24-19-4-2-3-18-20(19)23-17-10-5-14(21)11-13(17)12-22-18/h2-11,22-24H,12H2,1H3
INCHIAUX=ANAASBWERXWAPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225189
SCANS=13706
80.049698	35.207703
81.056023	27.468765
81.069221	15.873127
93.056847	99.563461
93.06871	53.046787
93.071335	11.879596
97.064972	27.947847
106.050995	35.024315
109.060898	15.81
124.054321	42.221207
133.063278	384.452881
133.077362	30.923664
134.071426	521.175903
134.079361	19.633301
135.047134	46.344517
148.054565	47.213062
173.062622	19.282627
184.054871	93.657425
186.072662	33.076157
189.085175	30.829081
201.081146	26.742802
202.086426	38.84721
208.088181	28.160862
209.095917	70.985802
211.066345	399.685791
212.074371	1639.599365
213.082397	2330.996338
213.105087	43.994133
214.076874	79.308517
228.093521	1681.529297
229.089996	13.681611
229.101273	12113.286133
229.117386	29.882589
229.129395	33.319023
229.14856	10.293349
230.116821	31.656946
230.206146	13.425035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225190
PEPMASS=381.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=econazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225190
SCANS=13707
69.044281	1398.746948
81.043762	113.87056
82.053024	175.998352
89.038254	1709.300903
98.999512	412.7211
124.958359	60.943531
124.976349	85.888702
125.015076	43086.363281
125.027275	429.166107
125.262741	27.429636
125.346001	30.671209
125.96862	20.706589
126.052948	25.504114
126.6493	14.073874
127.011856	3643.392578
137.015213	33.998619
193.052734	480.974121
203.037415	71.654144
381.032349	1417.810425
383.028839	812.255798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225191
PEPMASS=325.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225191
SCANS=13708
43.017593	362.353546
65.038483	1839.247437
81.070923	112.555557
90.033295	1657.21228
92.04879	11047.202148
118.029205	110.414139
120.043777	37231.617188
120.057228	218.08194
120.214371	27.393934
121.527405	15.383837
138.056061	522.437012
140.031174	257.707092
145.0271	233.606064
146.023987	1930.230713
160.037369	290.07074
162.051163	193.292923
188.029434	148.444427
287.06543	181.444473
289.056396	68.515152
1288.376953	10.585858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225192
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopentolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225192
SCANS=13709
39.022636	144.454193
41.038742	234.595581
42.033516	353.635986
43.018929	122.221741
44.04948	1146.292725
44.055916	70.144791
45.033901	289.479736
46.066513	152.443619
51.022953	90.148514
55.016258	41.808044
56.049137	582.333618
57.069111	511.857605
65.03833	290.381989
67.054085	3734.300537
67.062775	154.8974
69.069145	584.823669
69.367538	21.365961
70.06501	2641.020264
70.073677	128.473495
70.664375	19.909374
72.080467	25671.150391
72.090843	264.1138
72.325966	60.057159
72.445793	10.855083
73.027527	96.046844
77.038361	605.783875
79.05397	1820.510498
83.0495	113.745361
85.064224	2508.858887
88.075371	112.798859
89.750175	12.496842
90.09095	3140.149414
90.097252	185.13208
91.035103	143.005264
91.053825	21526.822266
91.064995	107.459106
91.592216	21.199081
92.048363	59.059357
92.803177	24.77607
105.034172	174.956024
107.048729	1076.026489
115.053635	2442.134521
116.06192	832.415527
119.048912	115.898399
127.054016	203.157898
128.061661	567.461914
128.073975	20.506157
129.069687	8726.560547
135.042969	102.11145
141.067139	80.372215
142.077911	806.376892
157.100845	5511.630859
163.075592	2038.244019
167.086197	160.413666
175.111694	550.018799
185.095352	254.723145
229.12265	1592.592773
274.177643	367.028992
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225193
PEPMASS=274.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopentolate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225193
SCANS=13710
37.21212	11.0
43.770779	11.0
46.488384	11.0
51.08131	11.0
63.948936	11.0
73.029518	146.0
73.048309	11.0
91.053528	98.0
115.051231	154.0
128.059692	74.0
129.070084	174.0
157.105865	114.0
202.829346	11.0
207.753006	11.0
261.444519	11.0
261.688385	11.0
329.984161	11.0
422.777771	11.0
435.9776	11.0
462.769775	11.0
478.291077	11.0
594.982178	12.0
761.436035	11.0
833.955505	11.0
894.00061	11.0
932.253235	11.0
941.059631	11.0
1058.248535	11.0
1089.937012	11.0
1091.866821	11.0
1208.817993	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225195
PEPMASS=311.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfadimethoxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225195
SCANS=13712
43.017609	97.764664
53.038666	184.743469
56.049133	519.208618
57.044109	448.190796
58.028908	436.185181
65.038521	8331.116211
65.046364	70.767212
66.035454	220.101593
67.028824	1030.712891
68.012146	171.6362
69.007179	184.861694
69.045074	233.925049
70.028313	75.772629
72.044662	893.577393
80.049232	2115.343018
81.04409	235.813736
82.028694	841.981323
84.031609	298.401367
86.023514	232.067276
89.071022	187.139114
92.049141	16789.410156
92.058235	251.251419
92.069618	13.319587
92.127502	22.277046
93.045425	81.069832
94.039658	114.169357
95.023979	82.968895
97.038651	92.145836
98.047562	234.986313
99.055374	559.531067
100.038239	48.925114
108.043945	12701.448242
108.053032	75.983467
108.827904	20.556599
109.040085	143.752106
109.529663	14.093523
110.034477	603.814636
110.058716	175.417801
111.0186	286.361267
111.05407	138.947403
113.033714	185.900589
113.070145	135.047012
118.052422	71.657898
124.015167	69.586609
124.050804	540.58905
125.058098	948.366638
126.067451	329.267975
127.049667	548.650208
133.0634	52.30336
139.038239	178.023926
141.05365	1412.510986
145.06192	91.771515
154.060944	1445.071899
156.010941	3947.558594
156.076706	11004.574219
156.222198	49.992733
157.067062	34.468281
172.051468	104.065041
173.058228	807.96759
175.073654	46.21645
201.07724	46.929428
215.090668	91.747086
218.024109	752.771667
218.045227	70.797173
230.080658	519.010132
245.103241	1343.605103
247.125183	58.526306
311.080994	723.754822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225196
PEPMASS=327.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brolaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1
INCHI=InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2
INCHIAUX=MLHFXOOXBZMGSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225196
SCANS=13713
69.044418	6000.449219
77.037689	137.256531
82.053703	158.112625
102.045853	2221.839111
152.061584	59.205082
165.069763	9423.099609
165.085037	81.838219
178.077423	1152.731079
179.085663	14244.508789
179.102982	54.624302
179.882782	22.134562
180.093307	25699.765625
180.108139	264.133789
180.123001	16.864937
180.163422	10.322662
180.925262	14.102727
180.963974	383.238525
181.397202	13.913299
181.975143	28.039165
182.340347	13.701184
259.011627	1690.327148
261.010773	337.171265
327.046997	403.033875
327.061249	89.462799
329.043304	40.51593
329.051605	104.515892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225197
PEPMASS=356.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1
INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)
INCHIAUX=FIKPXCOQUIZNHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225197
SCANS=13714
39.023441	30.450031
41.039452	110.685646
43.017345	48.650074
43.041916	108.68763
44.018936	24.654121
44.050579	91.943687
52.018055	421.221191
54.03384	58.473461
55.028385	78.838387
56.048893	101.627831
57.057655	204.356354
58.024807	17.248268
58.064907	1490.367188
58.072823	52.732147
59.046719	63.81683
67.028328	91.726006
68.012253	40.455452
69.044823	98.681175
77.237907	10.960966
79.028481	546.310181
79.0336	33.942223
81.045578	130.494965
91.029884	33.914677
91.054138	77.318314
93.006668	25.435324
93.034073	29.083292
93.070381	49.384468
94.039719	365.03244
95.023216	31.814268
95.03064	36.885502
95.047623	28.72312
97.063705	38.236069
101.038445	16.520403
105.04409	66.181778
106.039711	924.426086
109.044556	480.264923
110.03492	208.895081
111.059418	153.878021
115.860168	11.832376
117.008728	27.106167
118.039757	59.041237
119.048866	62.266159
119.056496	44.974751
119.085358	11.451845
123.040359	22.25877
123.060112	154.918488
123.078415	45.373611
123.116806	13.88236
125.039574	110.026062
129.044449	26.861202
129.069366	48.537342
133.050568	1427.432129
133.059555	44.904854
134.04921	75.84668
135.066925	84.536072
137.095062	15.603493
139.009293	14.440328
139.054825	291.881012
144.016922	45.555622
144.039474	26.421049
149.038574	48.571712
149.074905	27.578114
149.079453	52.423843
150.080582	31.912575
151.062622	161.781509
153.069473	31.27178
158.074814	24.635517
159.064636	48.44146
160.049057	87.202988
160.061295	1232.962646
160.074646	17.942856
160.990738	12.903894
161.011322	11.780793
161.023529	31.945377
161.0327	33.687111
161.045746	33911.992188
161.058105	143.584106
161.069885	20.245201
161.271652	11.448775
161.529114	13.712036
161.760468	24.50984
162.008606	11.40784
162.033951	17.932283
162.041245	183.861374
162.063034	64.607903
163.06131	310.400818
177.070282	201.185822
177.080688	53.639229
179.057541	66.86113
185.124329	16.971914
187.061264	990.076416
194.095795	407.068573
196.116989	40.192608
200.091827	18.976471
201.076782	142.363419
202.072678	51.583111
202.08548	113.170135
203.090042	58.601795
218.103653	2394.458008
218.124298	30.448275
219.088287	18.346987
222.094971	26.897083
228.057068	28.520199
253.063416	17.2633
299.08078	25.11915
299.093323	2243.458008
300.087616	65.841019
317.109589	43.223835
339.120697	71.272972
339.127869	32.874786
340.12561	77.332733
356.13147	21.742399
356.151794	1044.396973
357.195129	27.014523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225198
PEPMASS=303.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neticonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOc1ccccc1C(=CSC)n1ccnc1
INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
INCHIAUX=VWOIKFDZQQLJBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225198
SCANS=13715
38.015362	68.447548
38.731472	34.72681
39.023094	393.347565
39.026745	52.496696
41.038506	1470.617554
43.054512	2750.787354
44.97897	95.856239
47.788673	28.929375
53.039619	65.629768
55.053879	210.115707
58.994858	1020.839478
61.010506	2670.733643
61.018116	64.113647
63.00605	56.16193
69.044304	7740.583008
69.052849	43.99501
69.06942	73.259933
69.096794	14.001679
70.040466	99.422089
70.995026	55.715916
71.08461	109.219666
77.038689	184.673294
78.0457	116.550079
81.069939	70.916901
89.03759	52.77523
90.045967	300.620758
91.028641	14.652084
91.046318	15.842788
91.053841	1921.774658
91.064316	37.63303
93.068306	50.44437
103.053833	1270.441895
105.031952	30.202499
107.048706	105.439705
109.010048	199.062881
115.053528	198.132614
117.070229	624.66156
118.041008	2103.884277
121.010513	817.213928
122.007744	34.028553
122.01825	1375.219482
129.069427	49.332851
131.048431	1175.385132
131.055206	48.990173
131.063904	11.297382
131.086304	45.121021
135.025879	225.937927
137.041794	9974.578125
137.057724	106.914612
138.601288	10.809356
139.038193	147.88147
139.15596	12.011041
144.055893	196.524216
145.064255	629.592712
149.005692	446.358368
150.048721	47.751392
151.059586	61.82444
159.08017	68.840904
164.031189	64.291321
165.036469	1687.954102
167.032715	32.981251
172.086945	39.780876
187.111771	401.233948
207.118881	170.057922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225199
PEPMASS=294.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acetaminosalol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
INCHI=InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)
INCHIAUX=TWIIVLKQFJBFPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225199
SCANS=13716
109.063904	65.781677
124.08139	57.106186
129.068573	71.704971
177.08876	73.400566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225200
PEPMASS=335.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2W88J8M5VR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H34O3/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,22-24H,5-11H2,1-3H3
INCHIAUX=MBRMDGSBOOLIGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225200
SCANS=13717
69.069298	97.512398
81.068779	77.397728
123.079849	42.80098
123.113396	21.455242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225201
PEPMASS=451.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225201
SCANS=13718
51.933453	11.0
148.75676	20.0
367.585846	11.0
376.309296	11.0
421.17749	11.0
468.191437	11.0
527.674744	11.0
572.0224	11.0
621.882568	11.0
696.25415	11.0
743.598816	11.0
810.250183	11.0
904.135498	11.0
908.902405	11.0
929.703613	11.0
1102.897705	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225202
PEPMASS=469.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225202
SCANS=13719
41.038376	226.0
46.072754	88.0
55.053329	493.0
59.075611	104.0
68.057114	94.0
69.069664	2344.0
69.795227	22.0
69.902863	20.0
70.278923	72.0
70.569794	23.0
83.084549	124.0
93.069824	82.0
95.08522	134.0
111.116135	901.917542
115.054596	127.0
118.041359	206.020615
121.02652	113.0
128.061462	75.0
131.088211	78.0
133.024811	81.0
140.900208	45.0
144.089249	112.0
149.023132	132.0
167.086853	96.0
169.100739	92.0
177.728897	49.0
179.084778	213.0
181.103287	101.0
183.112534	92.0
185.062363	85.0
185.124329	82.0
189.05777	110.0
193.100281	384.0
195.117722	110.0
198.18576	46.0
204.090607	89.0
205.106049	85.0
207.117279	520.0
207.126404	147.0
214.05954	100.0
215.087936	51.0
220.089737	81.0
221.132507	120.0
223.14563	127.0
236.157745	969.834473
236.166336	204.306152
251.151062	90.0
251.180069	18881.0
251.190887	84.0
251.198349	80.0
252.13768	51.0
252.195236	164.0
252.314789	29.0
253.058777	32.0
253.10376	45.0
253.578735	24.0
255.119202	51.0
268.284454	20.0
269.134064	113.0
277.159882	83.0
281.127441	99.0
290.203064	129.0
295.146973	84.0
306.137573	77.0
307.152435	68.0
310.608307	28.0
312.108032	160.691254
312.118073	132.308746
321.165192	90.0
322.100342	69.0
325.511566	30.0
326.129578	205.0
326.201874	194.0
335.182739	81.0
337.162872	142.0
339.1539	93.0
339.179932	34.0
340.138062	103.0
341.126312	130.0
353.151489	388.0
353.167816	52.0
360.135071	68.0
365.153809	49.0
367.134308	45.0
367.173035	616.0
368.137085	41.0
371.193726	257.839386
376.141754	55.0
377.153717	217.0
378.200653	102.0
381.135498	94.0
381.152985	120.0
389.214417	60.0
390.201599	134.199997
395.16333	191.0
399.16153	88.0
399.177216	78.0
400.172577	35.0
405.227295	144.0
408.214905	103.0
409.20874	198.0
413.170624	64.0
422.177307	70.0
423.23645	74.0
424.248413	96.0
431.698669	132.0
433.214172	166.0
433.295898	25.0
436.202972	165.0
436.22229	132.720184
449.466919	114.0
451.227051	2468.322998
451.256775	28.0
451.270142	35.0
452.211487	56.0
452.251587	91.0
453.377869	38.0
469.238739	44.0
469.293182	102.0
470.237457	127.0
907.425598	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225203
PEPMASS=486.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225203
SCANS=13720
29.640533	11.0
32.712349	11.0
38.510906	11.0
46.064701	193.0
46.067112	124.0
55.055355	89.0
59.58007	11.0
67.052795	98.0
69.068893	319.0
72.4963	11.0
81.07399	83.0
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89.955315	11.0
111.114754	117.0
119.047653	91.0
127.11058	11.0
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188.84404	11.0
203.176193	73.0
206.171356	11.0
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230.530457	11.0
249.883255	11.0
251.051514	52.0
251.180695	701.0
251.193375	65.0
310.935028	11.0
313.123993	57.0
368.134094	74.0
403.787537	20.0
440.8974	11.0
451.223419	51.0
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470.270172	51.0
473.959229	11.0
487.415985	14.0
488.314484	115.0
491.223755	11.0
582.61908	11.0
607.289307	11.0
611.663086	11.0
769.030762	11.0
849.851318	11.0
949.617004	11.0
1036.371094	11.0
1138.399536	11.0
1200.204712	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225204
PEPMASS=405.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=strophanthidin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1
INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3
INCHIAUX=ODJLBQGVINUMMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225204
SCANS=13721
25.63703	20.0
36.313198	11.0
40.241405	11.0
41.482265	11.0
42.099567	11.0
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43.018623	93.0
43.42234	11.0
47.063057	110.0
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66.993652	20.0
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101.058769	109.0
108.804108	11.0
109.391403	11.0
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123.454109	11.0
134.692947	11.0
159.3918	11.0
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184.893616	11.0
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449.859924	11.0
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779.800415	20.0
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1232.878174	11.0
1236.015137	11.0
1259.426514	11.0
1286.179077	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225205
PEPMASS=442.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=109002-91-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN(CCOC(C)=O)C(=O)C1CC2c3c4c(c[nH]c4ccc3)CC2N(C)C1
INCHI=InChI=1S/C24H31N3O5/c1-15(28)31-9-7-27(8-10-32-16(2)29)24(30)18-11-20-19-5-4-6-21-23(19)17(13-25-21)12-22(20)26(3)14-18/h4-6,13,18,20,22,25H,7-12,14H2,1-3H3
INCHIAUX=LXWNLFQDQZPCPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225205
SCANS=13722
42.033752	23.497925
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44.049416	1095.375732
56.048916	271.128113
70.064751	455.223358
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87.044174	4650.82666
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153.05629	54.166451
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191.070511	97.18988
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194.096283	2568.557861
196.077637	52.240318
196.112045	218.327728
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202.107788	265.911774
207.091415	152.602158
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210.091309	1128.265259
210.116272	49.816315
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222.091202	272.280121
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223.126831	259.945862
225.099152	11.074093
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226.153992	82.361206
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235.122421	418.30658
235.133942	71.471901
238.109467	649.636108
253.133423	10819.378906
253.151611	125.350967
309.161835	59.66143
337.155548	106.100441
382.213257	563.920837
399.191498	64.461678
440.219574	125.789223
442.136963	47.366207
442.214233	144.405807
442.234039	11834.313477
442.257568	166.980911
442.427643	13.970158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225206
PEPMASS=340.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=papaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1
INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225206
SCANS=13723
32.805565	11.0
51.023132	167.935455
55.016979	105.311279
77.037994	1498.560791
95.048798	2443.033203
102.046715	351.325012
103.053612	1075.126831
105.032822	137.360489
105.069649	121.035477
107.048851	690.909851
114.046051	210.101624
115.054344	2196.020996
116.048172	446.007324
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121.065536	336.179932
123.044212	3607.003174
127.043106	240.657349
127.055763	118.810486
128.025635	150.859695
128.049301	2564.771484
128.064377	156.017868
129.07309	10.362097
130.039597	103.879837
130.065201	1209.304199
131.049881	1070.944092
133.028839	412.449097
133.065643	262.601257
135.04425	384.704041
138.068146	245.580688
140.049591	1159.141357
142.065094	1009.525757
144.044312	730.534668
144.059128	169.433472
146.059357	428.479065
148.051636	624.863831
148.085754	95.725792
151.075439	246.561096
155.037689	203.340363
155.073639	158.245132
156.043945	2638.925049
157.088577	272.221802
158.060196	3588.305908
160.051056	601.151794
161.081955	77.43145
170.060043	812.910095
171.067856	13344.527344
171.083633	158.709915
172.039764	369.952515
172.082779	164.952866
172.091232	64.981461
172.993912	16.34516
174.055695	819.456665
174.091385	299.770203
175.075577	749.877441
186.055252	1054.079224
187.062714	2266.326904
187.08194	85.292747
189.078995	494.555756
189.087265	119.759666
192.08078	62.154041
196.074646	63.571751
202.086563	40109.285156
202.105011	178.204849
202.891968	10.637903
203.078491	72.895172
203.681824	19.155642
218.082626	96.964523
221.081924	37.881435
222.09256	112.930649
233.120895	58.898373
241.111801	320.647522
249.118057	289.084686
252.100815	461.276428
264.102905	546.417053
266.115692	375.457336
279.127045	435.716187
280.098358	244.260468
282.113373	521.365356
292.096985	275.847565
294.11026	364.728302
295.121002	2888.3125
296.128448	7217.29248
296.14801	67.759666
307.121429	499.297516
308.091553	310.272614
309.132355	391.045715
310.10675	1526.435547
324.123169	31593.988281
324.146912	308.214874
325.11264	121.747551
325.883057	17.069351
326.296112	15.431448
326.355713	35.964523
340.123138	154.634705
340.135651	163.962921
340.154755	43407.484375
341.181488	52.739532
342.003357	35.120167
342.48172	34.793545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225207
PEPMASS=327.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brolaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Brc1ccc(C(Cn2ccnc2)c2ccccc2)cc1
INCHI=InChI=1S/C17H15BrN2/c18-16-8-6-15(7-9-16)17(12-20-11-10-19-13-20)14-4-2-1-3-5-14/h1-11,13,17H,12H2
INCHIAUX=MLHFXOOXBZMGSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225207
SCANS=13724
69.044342	4938.680664
69.055161	21.468685
78.045502	84.077766
102.046249	1813.246094
109.099724	104.489563
165.069992	7375.052734
165.122055	26.377609
178.077484	930.261169
179.085663	10005.305664
180.093628	22160.392578
180.112091	63.567326
259.012299	852.647949
259.032684	138.559753
261.007751	338.201996
327.048676	336.02478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225208
PEPMASS=400.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7491667 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2cccc3c2Nc2c(cc(F)cc2)CN3)cc1
INCHI=InChI=1S/C20H18FN3O3S/c1-27-15-6-8-16(9-7-15)28(25,26)24-19-4-2-3-18-20(19)23-17-10-5-14(21)11-13(17)12-22-18/h2-11,22-24H,12H2,1H3
INCHIAUX=ANAASBWERXWAPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225208
SCANS=13725
43.017651	27.048418
85.026749	14.613395
93.05687	118.19725
95.085533	32.896671
97.066658	25.090855
99.044106	16.257046
105.070374	25.194109
106.051537	46.356396
107.08474	50.949238
113.059723	28.748632
115.077553	18.052189
119.06147	30.094519
119.08316	23.316957
123.04097	35.759552
123.080139	60.623592
133.062225	148.469681
134.070816	267.623718
134.07515	51.280849
137.096283	17.881693
185.063232	95.087975
197.054092	14.744986
209.094681	48.609768
211.060867	14.211929
211.067902	121.583618
212.073822	1009.229797
213.082779	1133.634888
213.09227	46.793011
213.208786	10.199199
214.070984	41.301678
214.079407	109.567245
227.060608	14.560019
228.08548	14.858917
228.092896	1251.848267
228.104462	14.896108
229.08812	41.872353
229.100555	6275.99707
229.119308	57.606194
229.824234	10.337976
231.02504	11.90845
247.132248	14.219173
249.107376	20.821709
253.14122	10.666006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225209
PEPMASS=381.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=econazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1ccc(COC(Cn2ccnc2)c2c(Cl)cc(Cl)cc2)cc1
INCHI=InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
INCHIAUX=LEZWWPYKPKIXLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225209
SCANS=13726
30.023958	22.755976
43.017532	126.005577
69.044312	1123.924438
81.045128	102.736496
82.052719	215.873077
89.038185	914.747437
98.998833	503.459351
100.997795	75.769852
124.996422	12.291711
125.000244	14.15276
125.015137	36377.835938
125.028313	315.12326
125.10041	13.037351
125.339066	14.84102
125.3461	14.732347
125.724442	53.215012
125.984673	23.385265
126.175995	16.542591
126.359901	15.654385
127.011902	4238.000488
171.985306	79.735962
193.054672	352.564423
203.037399	63.577568
239.016342	53.316189
247.011322	62.646889
381.032318	1512.044556
383.029999	658.801147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225210
PEPMASS=325.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225210
SCANS=13727
26.589136	117.0
26.609386	11.0
34.198189	11.0
36.358456	11.0
42.23616	20.0
43.017529	43.0
63.723175	11.0
65.038437	2250.685303
65.103432	113.0
67.054207	72.0
72.369453	124.0
79.50779	142.0
83.086128	81.0
85.064819	137.0
89.690498	107.0
90.033028	988.0
91.34314	117.0
92.049217	10302.0
92.057549	90.0
92.132912	58.0
92.226402	40.0
92.339561	64.0
92.703644	37.0
93.056328	86.0
93.370209	32.0
94.064049	224.0
94.35318	37.0
94.594383	23.0
95.085365	50.0
95.500854	23.0
96.089615	82.0
99.041771	135.0
99.691498	11.0
110.059471	127.0
111.081764	86.0
118.02755	192.0
119.052902	37.0
119.522919	43.0
120.004181	24.0
120.012787	95.0
120.019669	12.0
120.044144	25614.0
120.057526	97.0
120.178017	38.0
120.389893	21.0
120.684753	63.0
120.693382	33.0
120.929344	23.0
121.056	89.0
121.157974	30.0
121.216766	35.0
121.339798	47.0
121.400131	16.0
122.122826	25.0
123.726593	18.0
131.084702	103.0
134.066711	111.0
138.056122	373.0
139.073608	95.0
140.030945	389.0
143.086212	83.0
145.025955	191.0
146.023407	1312.193726
147.441818	16.0
147.500946	32.0
147.541	20.0
151.914978	11.0
155.084793	87.0
160.039124	79.0
162.053757	336.0
170.172791	11.0
181.323242	11.0
188.031265	83.0
189.241409	11.0
197.088379	129.0
207.300446	11.0
218.064896	11.0
233.12262	113.0
249.148865	99.0
287.065216	96.0
289.067139	82.0
301.56839	11.0
319.894379	11.0
319.939301	11.0
324.121887	11.0
343.494995	20.0
358.548431	11.0
392.642975	11.0
431.711945	11.0
466.303955	11.0
482.628845	11.0
502.609192	11.0
502.735962	11.0
537.111206	12.0
626.480469	11.0
627.691833	11.0
637.488403	11.0
657.55072	11.0
670.095032	11.0
687.197205	11.0
695.605347	12.0
700.019714	11.0
856.31958	12.0
909.647949	20.0
1068.489258	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225212
PEPMASS=292.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cyclopentolate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
INCHI=InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
INCHIAUX=SKYSRIRYMSLOIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225212
SCANS=13729
33.278637	11.0
46.857483	11.0
63.763306	11.0
72.080597	741.0
73.443642	32.0
73.500183	11.0
85.061928	74.0
90.091759	206.0
91.05217	345.0
153.779053	11.0
154.278061	20.0
182.288925	11.0
199.035721	11.0
208.468948	11.0
262.410431	11.0
286.243561	11.0
371.898712	11.0
426.882782	11.0
547.689575	11.0
554.325684	11.0
569.815369	11.0
601.604614	11.0
644.056335	11.0
679.511414	20.0
688.202209	11.0
691.485779	11.0
744.742432	11.0
759.714966	11.0
823.151611	11.0
927.10614	11.0
934.389282	11.0
1000.643616	11.0
1058.655029	11.0
1081.672485	20.0
1147.651245	11.0
1166.456299	11.0
1201.126099	11.0
1223.700684	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225213
PEPMASS=311.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfadimethoxine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225213
SCANS=13730
42.032715	45.6716
43.017532	124.945938
43.865349	17.958868
53.037354	78.060989
55.054558	20.838255
56.04921	112.028481
57.044704	194.993179
58.028625	214.519409
65.038452	5089.348633
65.044724	71.939873
65.050041	35.519478
66.020035	31.892231
66.033119	76.991158
67.029121	755.650146
68.012756	98.042847
69.044876	150.273209
70.028618	104.298927
72.043839	416.868805
75.054337	33.934216
80.049377	1390.43396
80.056015	112.118843
81.044708	199.721283
81.069588	20.15913
82.028381	610.040649
82.036797	53.239197
83.085213	47.78035
84.032112	70.36248
86.023567	139.611984
89.071472	281.181732
92.02282	63.032345
92.02993	20.674377
92.049202	11366.498047
92.058907	121.953156
93.044212	41.603779
93.056068	460.245483
93.063461	39.016266
93.067268	23.509485
93.293411	18.555101
94.039177	83.437492
95.04792	98.378067
96.033836	50.642262
97.041756	25.984659
97.064629	67.185272
98.046722	58.191509
99.056396	281.253052
107.932076	13.910367
108.00515	56.222645
108.022324	29.055801
108.037239	62.327915
108.044228	8889.467773
108.05619	108.876747
108.061729	30.249344
109.039619	110.979843
109.244995	15.088098
110.034653	464.430481
110.059731	129.282166
111.019226	105.353271
111.05529	20.687981
113.033768	82.581421
113.058762	150.988266
113.070908	50.875248
124.011497	106.773941
124.022018	48.287891
124.049782	315.763672
125.033859	55.613853
125.058372	599.40863
127.050041	501.998962
128.060226	20.528471
128.657516	14.524371
129.178833	11.5817
134.047256	13.214534
139.038284	84.690994
139.052399	51.446156
140.04541	158.577927
141.053543	1030.291626
144.054169	68.510216
145.062729	238.174545
154.060654	1175.380493
156.011444	2891.812744
156.025284	40.658115
156.076538	7712.799316
156.091003	59.682961
156.120239	18.317011
157.018402	75.712601
158.071747	44.625072
172.051926	98.849945
173.058838	460.3797
173.082428	58.50695
216.068161	17.707785
218.019913	69.183296
218.02507	822.891296
230.079132	321.65918
237.109482	20.108471
245.103363	1130.061646
245.115341	44.631577
311.08197	788.326416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225214
PEPMASS=333.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfadimethoxine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)c1
INCHI=InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
INCHIAUX=ZZORFUFYDOWNEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225214
SCANS=13731
24.491718	20.0
24.588196	11.0
25.325722	11.0
25.392159	20.0
26.765171	11.0
27.808714	11.0
27.835224	11.0
31.431316	11.0
47.275555	20.0
54.778419	11.0
59.125214	11.0
61.30426	11.0
69.032486	106.0
74.559631	11.0
83.784798	11.0
98.846489	11.0
107.497559	11.0
109.927704	11.0
120.367493	20.0
131.180038	11.0
139.058807	11.0
150.216248	11.0
186.786377	11.0
214.96814	11.0
217.527176	11.0
219.347046	11.0
221.473587	11.0
237.710846	20.0
244.942413	11.0
247.258453	21.0
271.380402	11.0
275.640228	11.0
282.377106	11.0
285.064941	11.0
305.080627	11.0
321.875061	11.0
324.472626	11.0
364.041473	11.0
384.383667	20.0
396.036346	11.0
396.06134	11.0
416.151672	11.0
419.348938	20.0
424.484863	11.0
443.275299	11.0
446.601471	20.0
460.232666	11.0
480.299225	11.0
484.521545	20.0
505.444183	11.0
513.04303	11.0
524.360596	11.0
542.804565	11.0
553.660278	20.0
573.16449	11.0
662.457214	11.0
683.365356	11.0
688.086853	20.0
692.559998	11.0
699.521179	11.0
717.042786	11.0
730.309143	11.0
808.866638	11.0
813.536743	11.0
853.821228	11.0
910.064941	11.0
917.166809	11.0
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921.204773	11.0
947.01001	11.0
997.069702	11.0
1030.916992	11.0
1046.019653	11.0
1118.742188	11.0
1169.612549	11.0
1245.332397	11.0
1256.664673	11.0
1266.058105	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225215
PEPMASS=356.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repotrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(=O)c2c3nc(ccn3nc2)NC(C)c2c(ccc(F)c2)O1
INCHI=InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)
INCHIAUX=FIKPXCOQUIZNHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225215
SCANS=13732
39.022667	63.628326
41.03846	80.020004
42.035751	44.90802
43.018299	112.789925
43.042683	82.857948
44.049507	130.047638
52.017853	181.077667
56.049786	139.228165
57.057068	147.542831
58.064888	1833.096802
58.071598	36.800762
59.049179	89.724182
67.029434	180.403275
68.012306	48.512009
69.047768	46.056034
75.00827	23.992985
79.021637	32.738289
79.02932	817.533386
81.044624	126.561699
83.084694	40.456657
91.055321	116.406128
91.967514	12.268207
92.058594	58.132595
93.010406	44.81041
94.039726	487.003723
94.048393	66.411736
106.040329	744.518677
107.085037	31.525564
109.045082	414.723328
110.035248	259.99884
111.059639	114.636932
117.031158	52.105808
119.047562	54.547153
123.059731	105.911598
123.080193	49.684113
125.037567	34.569145
129.049026	34.981277
129.069519	51.887192
133.050583	1299.447388
133.059601	41.654163
134.261948	19.145174
135.066727	69.051262
138.035355	54.045803
139.056046	508.963074
147.068268	15.723058
149.07756	18.687382
151.05397	136.883179
151.062057	59.724354
160.0457	54.450912
160.061218	1181.376099
160.990768	24.007973
161.032013	107.038116
161.045853	35807.058594
161.055756	54.708599
161.072266	20.523722
161.413254	16.818565
161.42099	22.172293
161.602631	21.979719
161.802979	25.119678
161.861435	24.458742
162.016632	14.318027
162.041367	80.080627
162.080841	24.061632
162.247147	28.92704
163.062164	200.557999
163.343582	12.175967
177.070908	247.038712
179.057068	44.711292
187.061447	648.040894
189.077957	102.047272
194.09758	242.952484
194.105545	76.653946
201.07634	150.371246
202.084763	80.508919
218.103577	2865.459229
218.117233	14.850055
238.17009	34.75108
253.140732	11.946023
299.094025	2039.857666
300.101257	23.452791
339.126709	131.093094
356.152191	1057.255981
356.157196	76.445381
357.147675	216.482605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225216
PEPMASS=303.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Neticonazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOc1ccccc1C(=CSC)n1ccnc1
INCHI=InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
INCHIAUX=VWOIKFDZQQLJBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225216
SCANS=13733
35.999474	37.068604
38.013874	80.862457
39.023708	369.830017
39.029095	66.066742
41.038689	1465.736084
43.054443	2511.756348
43.05835	119.513092
45.386841	42.783615
45.987488	60.759991
55.053871	288.445343
58.994888	915.236023
59.001453	90.017326
61.010597	2782.864014
65.039825	41.24934
69.044411	8628.887695
69.054672	24.401398
71.084526	49.883518
77.038155	328.984955
79.054695	33.179153
89.038704	54.368259
90.046616	324.437592
91.05407	2109.631104
91.063828	34.685024
93.067703	47.058514
103.054489	1742.177002
104.061562	518.07312
105.043678	34.060032
105.075256	34.160484
107.049248	230.071228
109.009918	220.842972
115.054695	375.676086
117.069435	495.106903
118.041153	2203.522949
121.010422	790.366699
121.022827	61.478397
121.263672	21.258089
122.011772	55.057007
122.018066	1493.045166
127.053398	29.446409
131.049118	1320.00354
132.086914	31.948599
135.026306	193.32692
137.04187	10748.795898
137.05455	147.988464
137.764603	18.674297
137.916565	17.166903
138.020203	14.1178
139.036697	135.418716
141.070023	71.831085
144.057495	224.907471
145.064224	560.306946
147.025864	39.440701
149.003922	132.588333
150.009094	31.986841
150.012924	464.364075
151.058151	124.90741
164.028137	88.041092
165.037125	1669.292358
187.111572	398.500031
207.121521	181.293213
303.152405	15.926845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225218
PEPMASS=405.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=strophanthidin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1
INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3
INCHIAUX=ODJLBQGVINUMMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225218
SCANS=13735
42.885777	11.0
58.961079	72.0
71.047447	88.0
79.56102	11.0
117.081802	147.0
123.0793	87.0
127.075256	94.0
127.756035	11.0
143.005447	11.0
154.559097	11.0
155.071152	122.0
171.836395	11.0
193.082764	97.0
216.453659	11.0
223.535217	11.0
279.103424	70.0
317.208893	83.0
342.750214	11.0
358.631714	11.0
394.886932	20.0
405.187134	68.0
405.222168	166.0
405.238159	117.0
471.118744	11.0
476.835846	11.0
482.049347	11.0
524.892944	11.0
600.834351	11.0
664.820068	11.0
703.298035	11.0
968.903992	11.0
1026.222412	11.0
1080.453735	11.0
1090.533813	11.0
1113.348267	11.0
1223.83252	11.0
1240.636719	11.0
1241.212158	11.0
1297.569092	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225219
PEPMASS=335.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2W88J8M5VR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H34O3/c1-4-12-5-6-14-17-15(8-10-20(12,14)2)21(3)9-7-13(22)11-16(21)18(23)19(17)24/h4,13-19,22-24H,5-11H2,1-3H3
INCHIAUX=MBRMDGSBOOLIGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225219
SCANS=13736
81.070625	110.470421
119.083763	103.905052
121.100098	137.359741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225220
PEPMASS=469.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225220
SCANS=13737
30.625572	78.0
35.727646	62.0
37.844082	67.0
39.023186	191.0
39.02515	78.0
41.03883	218.0
41.042309	160.0
43.054623	124.0
49.775322	154.0
55.053978	331.0
57.070992	120.0
69.018127	122.0
69.042923	107.0
69.070122	689.730957
71.085846	100.0
83.086128	208.0
90.044853	120.0
93.651184	29.0
105.662102	39.0
109.030434	82.0
111.116776	567.0
115.053024	81.0
117.069908	121.0
118.038849	106.0
131.086502	134.0
135.045059	283.0
141.066254	72.0
142.079117	96.0
147.041595	95.0
152.729111	122.0
155.090668	77.0
167.085007	128.0
169.066193	109.0
181.100815	123.0
189.068604	98.0
193.101654	738.0
198.417984	25.0
207.119385	268.0
208.051895	46.0
209.093018	74.0
209.131622	162.0
217.047928	58.0
219.114487	45.0
221.1306	189.0
233.096252	68.0
236.157135	1618.092041
239.180542	93.0
251.179077	17188.0
251.198318	41.0
251.292923	28.0
252.050385	92.0
252.193192	116.0
252.196701	102.0
252.217468	89.0
252.319748	49.0
252.938843	29.0
253.66124	41.0
254.06163	28.0
261.091644	56.0
269.128906	79.0
270.132141	106.0
277.178192	56.0
278.096771	106.0
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293.134918	60.0
295.128174	95.0
299.110535	83.0
308.169098	115.0
312.107758	124.0
312.116089	126.0
314.131012	61.0
321.128754	58.0
323.104767	87.0
325.123383	237.0
326.204529	163.0
327.165863	47.0
335.145569	25.0
338.090546	34.0
339.102051	109.0
340.141174	64.0
341.106415	68.0
341.115112	133.0
353.145477	101.0
353.155182	418.0
356.177185	163.0
357.226257	36.0
365.154053	88.0
367.129089	181.0
367.164703	515.048218
367.176453	85.951805
371.199219	285.0
373.20224	104.0
379.237061	91.0
381.155945	91.0
382.151794	283.0
394.191254	65.0
395.158508	82.0
395.195984	62.0
395.295898	78.0
405.21875	26.0
405.237732	83.0
406.221771	114.0
409.193115	111.0
409.205811	90.0
409.218536	146.0
414.298615	74.0
423.233459	134.0
434.221832	56.0
436.19162	84.0
436.206299	112.0
451.225861	3476.706543
451.293671	115.0
453.214203	80.0
469.242279	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225221
PEPMASS=451.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NGA55684FK [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(=O)O)C(=Cc1cc2cc3c(cc2cc1)C(C)(C)CCC3(C)C)c1cc(C(=O)O)ccc1
INCHI=InChI=1S/C31H32O4/c1-19(13-28(32)33)25(22-7-6-8-23(16-22)29(34)35)15-20-9-10-21-17-26-27(18-24(21)14-20)31(4,5)12-11-30(26,2)3/h6-10,13-18H,11-12H2,1-5H3,(H,32,33)(H,34,35)
INCHIAUX=MSCWLMXCFHMGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225221
SCANS=13738
37.204288	11.0
61.752693	11.0
77.147598	11.0
86.936417	11.0
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131.374374	11.0
134.190414	11.0
183.189117	11.0
187.190125	11.0
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198.035431	11.0
201.034912	11.0
230.60672	11.0
233.295319	11.0
259.568634	11.0
267.164001	11.0
282.968597	20.0
293.355438	11.0
362.76001	11.0
398.528198	11.0
474.16449	11.0
477.769196	11.0
510.541595	11.0
539.239014	11.0
541.458801	11.0
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665.808533	11.0
677.923828	11.0
683.348877	20.0
708.137878	11.0
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744.348145	11.0
770.645203	11.0
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891.961792	11.0
901.801636	11.0
937.483582	11.0
947.338684	11.0
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1002.989929	11.0
1014.863098	11.0
1037.219971	11.0
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1080.536377	11.0
1081.383179	11.0
1106.190796	11.0
1213.393555	11.0
1215.670532	11.0
1295.714111	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225222
PEPMASS=387.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OLODATEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1
INCHI=InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)
INCHIAUX=COUYJEVMBVSIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225222
SCANS=13739
38.016399	71.753784
39.014496	45.09623
53.038239	309.218475
55.016926	184.973282
55.054146	3757.718262
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65.037132	82.473457
77.038345	1310.361572
79.053711	937.5495
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91.053772	5261.900879
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103.054749	183.37233
105.032272	150.612595
105.04615	78.315407
105.06958	792.328674
106.064972	1801.005615
107.049728	234.785751
108.044243	440.625702
108.056587	197.95784
109.0644	3201.086426
116.047447	100.118027
116.061867	100.991928
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119.046944	145.397598
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120.045677	124.956291
120.055496	282.274445
120.949181	60.658249
121.011665	18.639975
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131.084991	348.655762
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133.02771	436.162964
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135.043228	233.678986
135.080017	5497.82959
136.03923	458.686951
147.054306	171.639603
147.078064	120.41832
148.039032	127.14402
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162.043625	53.790306
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162.074738	85.238533
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163.111755	18741.046875
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163.414047	37.911484
164.033524	1003.893066
164.485931	15.840531
164.623688	11.833858
169.084534	67.223381
171.055176	130.567947
189.065582	544.157898
190.050171	7736.324707
207.076645	17543.220703
207.093597	62.792099
209.086258	84.320328
225.083054	82.806099
226.092056	83.729889
255.120148	39.010899
387.178192	54.66209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225223
PEPMASS=369.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162821 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1
INCHI=InChI=1S/C19H21ClN6/c1-10-8-14(20)16(17-15(10)21-6-7-22-17)26-19-11(2)18(24-12(3)25-19)23-9-13-4-5-13/h6-8,13H,4-5,9H2,1-3H3,(H2,23,24,25,26)
INCHIAUX=HLAAXYKFIWDCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225223
SCANS=13740
38.014839	111.235321
39.022766	202.645493
42.034248	145.36174
53.038273	195.052094
54.033463	26.360546
55.054146	4324.413574
55.059708	146.601639
56.04837	32.039894
59.060467	545.620544
67.041702	42.836357
67.054176	101.569405
68.048843	49.823303
69.068962	25.30563
70.065071	30.708954
71.05941	67.52034
77.038246	230.497269
79.054642	104.441132
80.049393	126.786522
81.044365	902.079956
81.050034	49.066204
81.069191	44.974083
82.06488	78.227074
84.055504	147.448212
91.054031	100.508499
93.043579	54.276608
93.057251	127.389107
96.081299	76.106644
105.044495	122.238045
106.065208	38.116344
107.06041	228.651352
107.074509	32.658791
108.080551	399.886963
113.107597	212.292892
118.065132	158.536911
120.06633	54.985756
131.060349	94.058441
135.092575	206.888397
142.052383	36.957516
143.058426	82.594849
150.011627	28.477491
158.071381	118.529907
158.077957	33.944351
165.020538	38.474598
177.02182	140.145416
185.082169	62.297035
186.0867	53.192883
192.034042	144.634415
194.071823	106.928345
196.086472	44.681431
197.093887	37.923672
204.033875	49.946117
205.038757	67.584618
206.046509	59.585953
207.050766	32.585697
209.095932	32.607365
211.097672	219.753281
218.047928	138.410156
219.037628	35.542099
221.041428	32.13916
221.082947	350.0849
230.049011	61.033707
232.062668	281.518555
234.091904	44.560707
234.103821	51.288532
236.09433	87.471718
237.100021	567.245728
238.108566	1089.079346
239.104828	48.829468
239.128479	70.66967
242.03154	68.236603
244.063904	1140.922119
245.074509	51.963024
246.100128	91.096329
246.110062	46.34737
247.111832	290.207275
248.102951	83.267845
250.109299	212.597809
251.120117	158.668625
255.04393	27.539053
256.048828	69.331955
256.054657	51.333263
257.059021	1431.77063
257.068604	46.473297
258.050232	48.290611
258.070038	51.433071
260.103882	85.605476
261.115845	95.627045
262.113556	104.410713
264.125366	70.512177
264.135651	46.690624
265.142426	144.670654
270.062256	41.635117
270.068024	496.769623
274.090607	27.697357
275.128967	1343.138306
275.139313	44.624882
276.126221	58.421833
276.137115	1617.02063
277.124939	64.324379
277.132111	49.7729
278.12204	61.079952
278.12973	126.180527
279.135742	2212.174316
279.148132	80.534744
282.077362	164.556763
283.087585	188.173172
286.111084	42.16251
291.137085	130.29184
292.155609	1384.794678
303.133087	30.408485
305.15097	156.291946
311.091736	42.198112
311.105896	1447.378784
312.118958	57.748081
315.111847	3596.65332
315.128479	97.658463
316.12381	36.240238
318.157043	59.605877
319.164917	41.002346
327.110229	180.268631
328.121429	42.194424
328.132996	59.548119
330.129639	29.251802
333.149994	38.635044
333.170898	48.590271
333.182159	4576.842773
333.207581	40.705841
341.128021	215.045166
341.138092	32.270351
369.135803	37.198555
369.158936	14182.211914
369.179321	100.926575
370.220673	41.167076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225224
PEPMASS=352.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benfluorex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1
INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225224
SCANS=13741
39.971802	48.176933
42.034122	76.664062
44.049435	1869.236572
44.055824	104.849373
51.023052	74.955879
77.038361	6738.427734
77.0504	30.116699
78.050583	15.187515
95.048912	256.029968
105.009178	24.297323
105.017227	26.5135
105.033195	17812.806641
105.04496	479.283691
105.838425	15.929504
105.940689	11.139468
105.980888	18.256516
106.265976	10.31274
109.044945	911.352966
119.028542	53.670856
123.080956	11.448328
127.033913	78.107384
137.038055	50.858227
139.034119	82.613434
146.053284	69.661186
147.058624	76.653946
149.059662	5832.746094
149.071655	39.555977
159.030182	23.140814
159.041428	17635.175781
159.051514	282.00528
159.066528	25.124962
159.170074	13.423582
159.797943	12.460959
159.827652	20.230886
159.930954	11.971656
160.052856	111.074966
165.051743	78.335815
168.061569	47.919365
185.057556	19.177011
187.072754	1704.551758
210.108582	139.065079
230.115189	4572.288574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225225
PEPMASS=273.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethisoquin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2ccccc2c(OCCN(C)C)n1
INCHI=InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
INCHIAUX=XNMYNYSCEJBRPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225225
SCANS=13742
39.023026	129.208694
42.03371	1691.407227
44.049477	2222.65332
44.055115	45.228432
56.049206	1185.440186
57.057541	1623.335083
70.064774	4996.525879
70.070259	151.351471
70.075203	53.114212
71.068634	166.534729
71.074623	75.206688
72.062065	77.842216
72.07135	154.996109
72.080757	68760.21875
72.090698	1186.567749
72.215134	35.281788
72.327545	160.948425
72.332054	176.133667
72.518951	21.681429
72.527626	29.782082
72.672668	19.654482
72.797676	38.843235
73.078056	168.917038
73.090004	21.516846
73.23912	14.484512
142.065002	16.340363
228.138016	38.252892
1123.337524	40.980518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225226
PEPMASS=332.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(3-Chlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C13H9ClF3N3O2/c1-22-11(21)9-6-18-12(20-10(9)13(15,16)17)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,18,19,20)
INCHIAUX=IMRYYHVTBCTRRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225226
SCANS=13743
51.022934	130.315033
60.043854	509.806244
68.993561	149.204163
110.020775	134.356476
110.998894	1666.625854
112.996078	84.411392
120.005508	274.642517
129.009521	171.030029
137.002838	327.582092
137.009293	125.225174
139.005524	937.294617
150.010086	325.592041
152.00563	62.328499
152.013123	134.809311
162.010635	187.381378
163.990921	150.54921
166.03894	231.655975
183.012573	207.643524
186.046463	243.959579
187.986053	124.341972
189.019897	98.288078
195.032211	58.013474
214.040543	1189.138916
220.005585	79.918129
229.06633	201.069412
229.997757	350.866272
234.047302	1059.162842
237.053146	178.969971
242.036865	382.280762
244.027679	886.283447
249.009491	174.847687
252.014587	194.127243
252.996994	123.86116
254.99559	119.614532
262.042114	1633.479492
264.034027	1338.707642
265.046326	133.973053
272.018951	533.080811
273.001373	172.730057
280.008484	175.847687
296.002228	106.671501
297.009674	490.051056
300.014404	4225.905762
300.035828	58.836262
312.035492	463.364838
332.040985	1853.613159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225227
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225227
SCANS=13744
43.017334	249.930405
50.014904	105.751122
51.022919	283.949219
55.018627	536.340698
56.050137	305.422455
57.033379	288.156006
65.038361	204.979095
77.038422	14390.146484
77.048302	275.027649
79.053574	1371.005493
91.053864	9301.695312
92.949615	22.950386
93.069481	7203.286621
93.07708	167.809647
93.081627	159.463654
94.041	189.382736
94.968559	40.00967
95.049698	541.535156
102.046623	345.273743
103.054024	11948.232422
103.061813	205.669678
103.067581	128.981705
105.045006	670.961487
105.06955	4211.141113
107.048058	1017.052185
109.064552	613.764526
115.053368	180.112671
121.064552	23053.195312
121.076065	67.427559
121.087265	130.686157
131.048645	139.495514
133.064438	2302.916504
133.077103	71.038109
135.075989	56.654896
135.081467	116.159088
147.067215	61.431717
150.09111	6329.541504
151.090271	244.510315
270.148071	1042.404785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225228
PEPMASS=276.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225228
SCANS=13745
26.601248	11.0
125.511353	11.0
191.395142	11.0
229.972778	11.0
235.175079	60.0
240.503769	11.0
384.993256	11.0
952.110535	11.0
1148.533936	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225229
PEPMASS=294.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225229
SCANS=13746
42.03421	339.303009
43.018394	91.693733
44.049553	7206.279785
44.058399	64.189751
56.049873	129.165985
58.064865	9007.369141
58.074352	53.434982
70.064827	540.532104
72.080635	9685.634766
72.090118	122.214012
74.096642	163.43573
85.089546	75.374588
86.096512	204.696365
91.053307	230.079514
98.095398	127.361061
100.111603	16171.515625
100.121506	219.558807
101.623085	24.194447
105.07016	155.663803
115.053635	1193.163452
117.070274	858.778748
127.05368	142.800812
128.061615	2047.489502
130.072388	28.835392
133.010529	119.89827
134.018921	398.487701
142.076111	55.599136
147.026062	2398.52832
147.035065	102.396416
149.042038	407.806213
152.059631	111.101257
159.025986	68.095825
161.00415	162.296326
161.041351	2255.637451
173.041275	130.162415
175.021271	1105.896362
175.05629	396.489929
177.035706	269.103485
185.041901	184.910767
203.052368	462.239838
276.141388	980.204651
294.150787	172.163773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225230
PEPMASS=378.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3
INCHIAUX=OOGNFQMTGRZRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225230
SCANS=13747
39.022877	335.768311
42.033878	723.181885
43.017399	406.968872
51.022987	111.730164
53.03833	1894.987793
54.033539	97.178452
55.053814	613.466431
56.049309	11026.796875
56.059132	89.294579
65.038376	7261.145508
65.048637	43.141052
67.054138	4442.324707
68.061951	8072.983887
68.067337	82.229942
68.073097	107.87516
70.064575	652.409302
77.03817	1588.457642
80.049675	1146.633667
81.033104	1651.062378
82.064728	1370.947632
84.044846	289.195526
90.03286	87.605904
91.05407	814.089661
92.049232	459.356964
93.03334	8717.681641
93.042305	46.114635
94.064056	194.727966
95.048401	164.77327
96.056946	1997.762085
98.059326	462.860504
103.05323	219.585739
104.049149	1464.535156
105.033768	93.032249
105.068733	71.350319
106.06028	43.782528
106.065742	1131.435303
107.050041	160.780334
107.060013	875.480957
108.043671	913.666809
111.045265	135.313705
111.063477	123.298492
115.054321	463.023315
116.049622	234.649399
117.056366	876.304199
117.069695	588.970459
118.064903	2787.298096
119.06015	381.041168
120.044449	520.958313
127.052574	56.562141
128.061111	233.56929
129.069229	513.265015
130.066452	481.007019
131.060501	199.267288
132.043915	479.569977
132.069092	139.444733
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148.075043	537.370239
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158.083282	562.514343
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159.055161	246.206085
160.077026	698.567261
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172.076492	1077.069214
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201.103043	90281.351562
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201.28891	11.224895
201.52272	145.651764
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202.074478	37.097691
202.568924	28.791454
202.660309	12.565926
202.825348	11.750923
203.21875	11.078334
291.132812	128.360474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225232
PEPMASS=489.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225232
SCANS=13749
55.053879	120.621574
67.053085	119.295601
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309.043671	128.691223
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471.156494	34.085011
471.173035	54.814236
489.135406	2996.054932
489.284485	16.826687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225233
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
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INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225233
SCANS=13750
39.023499	581.475281
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115.054047	2503.268311
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117.069534	999.660095
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150.092163	629.619446
155.061005	287.996887
157.087524	398.740051
160.112152	3164.76709
160.128754	39.948345
162.12735	389.718018
164.105896	260.772675
172.111725	416.920349
190.121765	259.875916
254.153458	4938.921875
266.153229	978.452209
284.167877	411.462646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225234
PEPMASS=436.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rabusertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1
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INCHIAUX=SYYBDNPGDKKJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225234
SCANS=13751
26.759445	11.0
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301.055664	2580.712402
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303.040131	95.0
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327.023621	50.0
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390.076233	11.0
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717.656494	11.0
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920.546509	11.0
978.184998	11.0
1159.246826	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225235
PEPMASS=509.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LVEFUEVTZVDIHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225235
SCANS=13752
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509.221863	1042.03772
509.243347	51.186562
510.217194	30.725237
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225236
PEPMASS=421.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocaperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1
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INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225236
SCANS=13753
92.048843	1744.802246
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421.202911	238.784134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225237
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1
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INCHIAUX=DDJKTQDAEYPACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225237
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519.12854	14.892333
519.136963	2186.719238
519.162781	40.263008
520.130981	77.901093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225238
PEPMASS=585.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163232 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1
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INCHIAUX=NOWMLSRORJISHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225238
SCANS=13755
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585.282654	19.875465
586.234741	43.885174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225239
PEPMASS=571.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225239
SCANS=13756
121.062889	39.077911
143.046997	34.285629
199.074295	45.374512
248.115494	47.830887
263.103302	71.087753
264.112274	311.101532
293.102509	36.736252
307.0914	105.866096
307.096649	76.81987
308.102386	149.668427
308.109619	25.48209
340.100342	42.318562
340.110291	285.77356
341.081512	146.719543
356.139862	219.047073
384.098572	373.451385
385.062225	26.471535
386.07843	308.761597
448.132477	253.776337
449.126862	48.69183
492.116699	184.969299
492.123383	641.676514
571.109558	694.657227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225240
PEPMASS=531.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225240
SCANS=13757
71.050034	81.0
93.033524	117.0
109.063148	107.0
138.064056	89.0
161.059845	78.0
291.081268	65.0
307.179901	36.0
397.644165	11.0
416.952698	11.0
500.899139	11.0
501.166321	103.0
503.405029	11.0
697.105225	11.0
1015.653259	21.0
1049.710083	11.0
1143.238647	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225241
PEPMASS=549.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225241
SCANS=13758
55.017334	89.14695
77.0383	900.137817
79.053436	77.762199
91.053619	1510.158569
93.069092	2061.362549
95.047295	65.842247
103.053841	2127.917236
105.070038	512.089966
107.04966	125.708473
115.054153	190.178284
117.069862	480.411987
119.084686	184.335297
120.05687	83.546234
121.033455	26.094692
121.056206	78.74736
121.064499	32745.197266
121.076851	55.579082
121.892921	20.807173
122.229706	18.22257
122.864975	30.64521
127.054214	122.384331
128.064743	164.208435
129.069427	1610.571533
131.085068	291.732941
133.06456	317.199554
133.068848	32.027996
147.0811	148.808334
157.064468	1601.795044
157.077713	21.976427
158.073212	57.946091
159.079712	1120.947266
175.075256	1373.086182
175.092316	27.783226
176.0867	64.125175
208.092728	13.228212
219.117584	38.934998
233.134232	56.129318
237.124374	219.489716
261.127899	343.01004
263.104523	96.683716
263.112701	81.800575
268.106506	105.502151
279.137634	308.962128
301.089539	79.028755
325.0914	43.898579
343.094177	114.431389
343.101776	116.290535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225242
PEPMASS=566.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225242
SCANS=13759
93.069756	270.806
93.074432	55.014366
121.064293	2584.692383
157.065094	120.520882
160.08374	88.115402
279.137482	79.628197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225243
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=102271-49-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3
INCHIAUX=DFPYHQJPGCODSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225243
SCANS=13760
37.006313	83.240585
39.023045	324.64389
41.03846	1004.391479
57.069736	6430.647949
57.076637	98.942795
69.033325	469.410339
77.037872	237.992355
79.053917	166.650055
91.05426	1509.375732
95.049026	711.594788
95.05619	96.053497
104.061745	75.945122
107.048882	1813.347656
115.0541	880.775574
117.069771	2977.724365
117.08342	48.279037
119.049843	186.127655
119.085403	545.915466
121.028496	248.115158
121.063805	227.909088
123.043785	1276.478638
127.053978	1809.309692
128.062836	127.637085
131.048035	238.884674
135.080704	118.496025
144.055435	192.492844
145.04393	18.39768
145.06488	6582.118164
145.074615	58.827122
147.045563	131.329025
147.080307	1682.824585
149.059067	469.052399
155.059631	529.69397
163.075439	1230.974731
173.060013	1929.485474
191.070312	11314.538086
231.101212	61.416687
247.132446	247.660126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225244
PEPMASS=387.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OLODATEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1
INCHI=InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)
INCHIAUX=COUYJEVMBVSIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225244
SCANS=13761
55.054295	3434.081787
77.038162	1008.338684
79.05471	799.838623
91.054184	4683.741211
93.069084	884.700745
94.028687	89.242432
94.041473	985.479431
103.055069	99.59848
105.070061	875.14917
106.023361	102.757568
106.065186	1297.944824
107.048714	474.166809
108.044128	479.117798
109.06472	2610.675049
116.051247	162.209625
117.068756	40.388859
120.056053	170.689423
121.045349	33.563141
121.064804	60788.542969
121.079285	534.429504
121.962219	51.760101
123.170952	10.760101
132.043289	691.954651
133.027985	219.007599
134.034195	216.745026
134.059967	9336.642578
135.079971	5303.397461
135.089706	290.742493
138.054581	131.643951
148.038864	348.035461
162.055038	10587.392578
162.072266	172.901581
163.099487	113.765167
163.111832	20548.316406
163.12677	104.732361
163.596527	32.242432
163.98082	14.638885
164.033691	1319.889038
189.066559	158.57074
190.050247	7635.507324
207.076706	16887.224609
207.095245	188.863708
208.061752	33.989872
225.088272	226.047318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225245
PEPMASS=369.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162821 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1
INCHI=InChI=1S/C19H21ClN6/c1-10-8-14(20)16(17-15(10)21-6-7-22-17)26-19-11(2)18(24-12(3)25-19)23-9-13-4-5-13/h6-8,13H,4-5,9H2,1-3H3,(H2,23,24,25,26)
INCHIAUX=HLAAXYKFIWDCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225245
SCANS=13762
37.009655	49.172188
39.024033	91.518028
42.034332	124.933167
43.028568	55.988571
49.175335	37.978096
51.02293	44.413662
53.012424	35.778278
53.038761	281.789551
55.054489	4167.684082
55.060596	171.524658
56.049252	122.492943
59.060623	668.411926
59.064465	28.243126
68.048981	157.232452
70.065186	70.073097
71.060257	103.741592
72.080322	95.017868
77.038704	152.287216
79.054947	99.055054
80.049164	196.981598
81.044708	933.277466
81.070099	34.850258
82.067184	130.760925
84.054848	71.903915
91.054474	55.854324
92.049057	41.908569
93.044388	80.387856
93.057976	67.186577
93.070717	32.145321
94.064392	73.554047
96.055626	44.591167
97.074738	37.318615
105.045845	70.219177
107.061043	184.705505
108.081047	287.230591
113.107262	199.137436
113.11187	43.870373
117.057449	33.017891
118.063934	130.184464
119.060326	72.959419
122.069839	35.832382
123.079933	42.901966
130.03981	38.283092
131.060242	36.691349
135.09166	133.389771
138.011993	40.486301
138.102295	27.867229
142.053009	91.426712
143.060455	174.823807
158.071091	177.592377
178.029114	223.19075
185.082977	85.998596
191.036346	100.348297
194.048218	95.886429
194.072952	36.609207
196.088242	34.352535
204.033112	158.263885
206.029449	29.764736
209.09317	68.446762
211.099106	271.812469
216.034073	46.547482
219.042679	173.916336
221.08345	175.803375
222.087097	218.274017
222.094131	34.167122
223.097565	59.405685
225.111435	26.712635
230.049286	70.939018
232.06514	127.711258
234.062973	35.466259
234.104538	35.380699
236.092545	81.364365
237.100677	599.384766
237.112244	106.575294
238.096558	35.758862
238.108597	1388.268433
242.036682	46.202557
244.063446	1015.281494
246.057846	147.566895
246.102646	31.901119
247.110153	286.742004
248.118256	129.815903
249.125427	44.117512
250.109085	200.553345
255.043365	41.105015
256.049042	130.397552
257.05838	1538.330811
258.047821	79.587624
260.103943	57.329388
261.113647	138.538681
264.111816	36.419189
265.14563	52.230476
270.065704	425.852112
275.128265	1253.01416
275.143066	99.868744
276.135345	1380.944702
276.142395	70.910355
277.120483	191.162888
277.132019	31.066971
279.135315	1980.089111
280.130707	107.625633
282.079346	133.781662
283.086304	155.76828
291.135773	54.659134
292.137848	47.866943
292.142487	99.746819
292.155609	1072.240967
293.161346	67.628403
305.151794	130.52301
305.162048	32.202011
311.097473	30.896292
311.105255	1527.221313
315.10144	29.479221
315.111542	3317.858154
315.12323	90.279015
315.134735	30.611761
316.105347	36.29282
317.109375	419.72876
319.165009	45.643082
327.112122	198.869629
328.134552	100.973106
333.182007	4623.944336
333.235992	27.104452
334.176819	121.870018
334.193054	83.012138
341.127106	357.115814
369.13739	92.145531
369.158905	13637.991211
369.175507	41.113663
369.183014	168.103043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225246
PEPMASS=352.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benfluorex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1
INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225246
SCANS=13763
39.02301	29.062035
41.039818	41.541756
42.033825	22.450579
43.778702	21.719406
44.049847	2982.405518
44.055557	76.309181
51.023125	219.388641
51.027855	76.51339
72.867149	32.849934
77.03875	9193.253906
77.044899	236.96817
77.047371	49.040428
78.004799	14.163274
78.083176	19.404491
95.049324	389.23233
97.741325	41.143639
99.376953	21.665594
104.988739	41.604752
105.02594	53.51112
105.033386	28286.271484
105.044968	547.456299
105.56366	17.802467
105.705688	17.388304
105.72731	25.979668
105.736992	15.118405
105.934059	26.161697
106.362465	10.934211
107.366989	19.563738
109.044914	1287.951782
109.051903	72.619667
109.063339	47.752537
139.034729	261.255524
147.033722	72.886429
147.060059	71.772171
149.059677	10048.060547
149.073929	85.252792
149.804703	27.327612
159.041443	26829.664062
159.054459	170.882034
159.407883	11.181584
159.598312	12.969934
159.628372	12.653013
159.959152	21.868311
160.597229	10.660058
160.765152	31.560274
167.063248	45.370628
187.073013	2809.879883
190.101303	44.195328
210.107941	152.577988
210.116394	58.741356
213.086838	58.448978
230.096771	29.286751
230.105881	67.343933
230.115234	8189.699707
230.129898	33.412239
230.139542	58.151432
231.127808	55.269028
231.14119	17.649746
353.156067	31.731459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225247
PEPMASS=273.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethisoquin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2ccccc2c(OCCN(C)C)n1
INCHI=InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
INCHIAUX=XNMYNYSCEJBRPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225247
SCANS=13764
24.909061	13.856137
42.034191	1071.247803
44.049828	2020.012329
44.754093	26.675276
56.04948	747.702515
56.507584	15.493989
57.05225	21.193405
57.057091	1328.548828
64.604523	26.867155
70.065086	4105.470703
70.072021	73.116669
72.012703	46.922009
72.042694	32.503361
72.051674	47.805981
72.080788	53478.234375
72.090515	792.290344
72.146347	14.691845
72.154945	20.103832
72.327164	47.63002
72.332512	43.707413
72.355301	11.641146
72.383171	32.839729
72.481949	13.590984
72.609879	16.571274
72.647072	15.30609
72.65583	15.773389
72.697426	22.500954
72.874619	17.949865
72.926231	11.09365
72.960228	19.145071
73.078041	395.377869
73.187485	18.236511
115.052086	25.860479
142.064926	18.780136
184.076904	36.15514
228.138596	119.240685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225248
PEPMASS=309.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Manitimus [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCC(O)=C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C15H11F3N2O2/c1-2-3-4-13(21)12(9-19)14(22)20-11-7-5-10(6-8-11)15(16,17)18/h1,5-8,21H,3-4H2,(H,20,22)
INCHIAUX=IRELROQHIPLASX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225248
SCANS=13765
43.017597	76.446648
54.036057	37.203564
55.053337	59.786491
65.03907	40.879318
67.052597	24.084366
68.997475	67.348862
81.03334	47.596565
93.992142	83.332474
97.064484	45.724831
109.100266	54.094948
119.085579	58.081467
123.044518	42.387226
123.081703	86.43235
148.038834	75.222076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225249
PEPMASS=332.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-(3-Chlorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid methyl ester [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C13H9ClF3N3O2/c1-22-11(21)9-6-18-12(20-10(9)13(15,16)17)19-8-4-2-3-7(14)5-8/h2-6H,1H3,(H,18,19,20)
INCHIAUX=IMRYYHVTBCTRRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225249
SCANS=13766
60.044411	123.521881
75.002625	157.708817
75.023415	218.908066
92.445419	10.585441
110.99958	1820.586426
116.049881	276.028381
118.049927	89.778534
120.989799	89.373215
126.01075	119.56015
137.002609	311.357147
137.021683	426.452148
138.015945	209.695847
139.00592	642.19928
144.054703	79.294258
150.009781	530.473694
152.01268	178.803833
153.016281	339.416962
159.03331	125.072792
167.035172	124.958649
182.042923	101.683525
183.013428	580.671448
186.045853	926.542786
195.03299	132.465149
214.041687	1255.046143
223.007446	336.736511
230.023865	24.636023
230.066742	89.949417
234.04808	694.671143
237.026535	60.933361
237.050079	190.531784
242.037125	581.663757
244.026123	763.325623
249.010712	533.723022
262.043823	1593.143677
263.017242	127.683525
264.032806	1076.438721
272.019775	745.827515
273.002747	580.851318
297.007233	391.94574
300.014404	4655.588379
312.032593	397.131104
332.040283	1675.92749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225250
PEPMASS=270.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225250
SCANS=13767
58.922733	11.0
79.275696	11.0
105.030342	12.0
180.892319	20.0
214.894669	11.0
256.178833	11.0
291.904388	20.0
320.714905	11.0
331.137726	11.0
338.934113	11.0
400.814056	11.0
507.876434	11.0
558.608337	11.0
568.945557	11.0
587.054443	11.0
633.085938	11.0
713.732849	11.0
936.542175	11.0
1003.807068	11.0
1256.288574	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225251
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225251
SCANS=13768
43.01778	729.902344
51.023026	629.491516
55.018017	425.24411
56.049732	275.660736
57.034153	151.388199
65.040337	370.938202
77.038666	14993.15918
77.050156	125.316475
77.355339	11.246673
79.053696	1303.614502
81.070511	177.036804
91.05407	9769.258789
91.060249	101.602867
92.930511	20.811699
93.033188	74.465782
93.069885	8357.300781
94.040062	97.928726
95.048958	1075.803589
102.047333	146.715515
103.054123	12607.933594
103.062569	188.205566
105.044289	532.572327
105.069275	4333.781738
105.081131	93.55555
107.048798	1013.063171
109.06395	492.311829
115.053276	434.23407
121.064667	23637.654297
121.076111	148.163528
121.08448	46.552475
131.050644	52.814484
133.064514	2554.032227
135.065201	232.240479
135.072235	68.211243
148.074265	40.166039
150.091339	6500.052734
150.254822	16.127247
151.078796	287.63028
270.1492	696.349915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225252
PEPMASS=294.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225252
SCANS=13769
22.673994	105.0
37.250546	11.0
40.181801	20.0
42.033535	86.0
43.017788	135.0
44.049797	1342.0
48.348763	11.0
48.681328	11.0
50.267662	11.0
56.04834	41.0
56.767891	11.0
58.065147	924.0
58.069862	82.0
58.256721	21.0
72.080994	1129.852417
72.459221	20.0
73.515205	36.0
76.751015	11.0
77.037483	76.0
79.510796	11.0
80.150696	11.0
91.053848	204.0
94.187141	11.0
95.177452	11.0
100.111702	1475.0
100.76561	46.0
104.52874	11.0
105.97084	26.0
116.054337	97.0
117.068344	86.0
118.12944	118.0
122.764244	11.0
123.978416	11.0
128.059906	143.0
128.102554	21.0
129.149948	51.0
132.0811	11.0
134.017731	99.0
147.026443	230.0
161.044067	342.0
164.629562	11.0
168.065109	12.0
169.845291	11.0
227.924347	11.0
276.139099	124.0
279.3237	11.0
306.816559	11.0
307.234863	11.0
327.39859	11.0
341.611115	11.0
351.022369	11.0
368.803528	11.0
382.132874	11.0
396.949524	11.0
419.670685	11.0
424.044952	11.0
485.171814	11.0
577.926758	11.0
611.692871	20.0
650.929871	11.0
668.355774	11.0
739.984619	11.0
756.204773	11.0
789.22644	11.0
796.709717	11.0
797.312683	11.0
959.502319	11.0
974.152954	11.0
1067.895264	11.0
1083.679077	11.0
1192.738525	11.0
1231.737549	11.0
1279.036377	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225253
PEPMASS=276.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225253
SCANS=13770
70.752762	11.0
109.17823	12.0
114.721527	11.0
147.312241	11.0
191.104355	83.0
229.634766	11.0
257.860809	21.0
433.502228	11.0
438.565948	11.0
485.351715	20.0
489.359833	11.0
497.11734	11.0
510.61261	11.0
523.612732	11.0
544.840759	11.0
629.029968	11.0
774.680603	11.0
776.622742	11.0
787.90332	11.0
1077.545532	11.0
1079.257935	11.0
1127.607788	11.0
1199.408691	11.0
1286.461548	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225254
PEPMASS=378.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3
INCHIAUX=OOGNFQMTGRZRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225254
SCANS=13771
42.03421	538.02887
43.017735	222.396027
53.038891	945.735535
55.054886	370.953827
56.049618	8819.220703
56.09626	11.746333
60.730785	33.136326
65.038742	6572.116211
66.034325	117.43615
67.040527	369.748047
67.054398	3340.995117
68.062172	7394.887695
70.065353	493.44455
77.03878	1572.958862
80.049614	577.142334
81.033157	1303.004517
82.065056	1054.959839
91.054108	781.83606
92.049454	432.997406
93.033508	5236.53125
94.065201	250.396027
95.050049	285.658325
96.056633	1654.763794
98.059662	606.702332
103.05407	69.68766
104.049065	298.506012
105.042809	107.163506
106.064949	888.213196
107.060173	367.002167
108.043945	536.72522
108.068207	1574.070312
111.043907	637.767029
115.053391	318.897339
117.056961	680.434326
117.069832	290.273956
118.06562	1914.357178
119.059677	625.0224
120.044113	430.947357
128.048782	86.195
128.062424	161.305862
129.069687	542.768738
131.059296	227.092316
132.043686	498.209625
132.080322	650.605713
142.063766	105.880501
143.072678	363.943054
144.044647	92.314499
146.060822	262.140656
146.099045	96.341675
148.075195	722.704468
156.080582	581.751953
158.085251	174.771347
158.09613	775.90509
159.092133	155.129898
160.076416	625.531555
161.070084	247.606125
171.056168	139.519836
172.07666	724.246765
172.098907	115.014671
173.107315	431.638
174.09285	244.018982
184.074463	375.75238
186.079773	794.88916
198.628494	50.675152
199.085709	137.37532
201.069427	60.266178
201.081131	79.939171
201.102341	62034.753906
201.120102	404.672546
201.217834	61.194996
201.516235	44.605907
201.524597	58.509277
202.034637	69.251511
202.312653	12.373166
202.322983	50.373165
202.37941	18.775669
202.471863	31.268335
202.524673	32.5975
291.13208	80.880501
336.18988	105.329163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225255
PEPMASS=284.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225255
SCANS=13772
25.821589	11.0
40.026638	11.0
63.989479	11.0
71.154945	11.0
88.495819	11.0
131.922318	12.0
166.302383	11.0
166.837524	11.0
173.003845	11.0
201.266861	11.0
203.492218	11.0
203.599777	11.0
232.998047	11.0
370.010986	11.0
407.355713	11.0
415.421539	11.0
427.545105	12.0
435.715637	11.0
446.349365	11.0
472.087555	11.0
484.659943	11.0
527.703308	11.0
532.462036	11.0
559.781921	11.0
585.168518	11.0
587.100098	11.0
609.953857	11.0
658.517334	11.0
722.132507	11.0
743.474915	11.0
766.883789	11.0
847.116272	11.0
964.315002	11.0
987.611084	11.0
1011.285034	11.0
1029.486572	11.0
1289.934082	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225256
PEPMASS=302.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Solpecainol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(CO)C(O)c1ccccc1
INCHI=InChI=1S/C18H23NO3/c1-14(13-22-16-10-6-3-7-11-16)19-17(12-20)18(21)15-8-4-2-5-9-15/h2-11,14,17-21H,12-13H2,1H3
INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225256
SCANS=13773
39.023369	245.472183
41.038624	390.824066
42.033844	221.40683
43.054878	39.044594
44.050129	150.021133
50.015057	119.526711
51.022884	543.693054
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152.106415	48.811996
155.060165	69.266884
158.097824	159.661407
160.11232	2754.105469
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161.113693	119.819176
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170.098099	63.897797
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190.123581	193.590851
190.131454	25.750713
253.145432	22.941154
254.153717	3316.24292
254.168259	83.737083
266.076508	11.967732
266.154266	638.382385
284.164062	624.907043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225257
PEPMASS=511.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-235208 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31)
INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225257
SCANS=13774
67.054962	49.679565
99.04422	29.258905
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123.083694	20.249758
137.059372	15.662032
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279.118988	41.13401
418.059723	97.379707
493.106689	24.487558
511.117462	1185.879272
511.263885	16.776115
513.282654	19.428722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225258
PEPMASS=489.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-235208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31)
INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225258
SCANS=13775
44.049603	60.007504
55.054504	73.160286
57.033272	76.040039
67.054131	242.270554
84.080849	2008.795654
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107.073563	972.738342
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112.075859	3171.041748
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118.065033	573.113831
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123.067963	68.817299
124.077873	70.930298
129.103973	73.648048
133.075745	60.400429
134.059555	65.27578
135.065033	30.484657
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135.091599	16515.585938
135.101868	294.997803
136.075623	8980.198242
136.749298	16.983831
137.06926	158.086411
153.103134	1081.674316
169.982758	4399.17334
170.0009	10.173695
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197.978073	7486.993652
197.99408	87.381828
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203.11824	34.503517
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225.972458	4937.937012
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246.160568	1992.36792
246.174713	108.070374
264.170868	508.681549
299.02063	40.777374
309.044769	146.367813
337.040283	156.402466
339.038208	80.698807
360.057678	153.553741
453.112854	103.043602
455.114349	77.218674
460.108582	57.629292
471.125183	6296.706055
471.186096	22.533224
472.145416	96.807701
489.136108	3047.4021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225259
PEPMASS=509.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159907 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(=O)N2CCN(CC3CCn4c(nc5ccccc54)S3)CC2)cc(OC)c1OC
INCHI=InChI=1S/C27H32N4O4S/c1-33-23-16-19(17-24(34-2)26(23)35-3)8-9-25(32)30-14-12-29(13-15-30)18-20-10-11-31-22-7-5-4-6-21(22)28-27(31)36-20/h4-9,16-17,20H,10-15,18H2,1-3H3
INCHIAUX=LVEFUEVTZVDIHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225259
SCANS=13776
24.700741	41.349312
56.049202	161.524445
71.060364	81.578094
78.044861	30.116734
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103.054131	79.7621
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107.047745	96.521103
108.05304	51.975204
110.083641	130.035645
110.09687	64.567993
118.040787	111.897522
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120.068062	84.044785
126.324486	10.24706
130.039444	169.827194
130.064392	14.607977
132.056961	348.724731
133.0289	96.660904
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139.122559	1950.170898
141.623734	11.645362
144.08078	67.746231
147.043732	1026.424194
149.016418	43.606781
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157.075027	45.408295
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162.075516	111.196388
163.031784	207.670197
163.039429	1052.465088
165.092239	116.723724
167.070358	157.164139
169.074905	101.40435
170.084747	131.121887
171.091751	188.62886
174.030853	396.372101
175.039505	697.743408
177.973877	27.492516
178.062622	1573.04895
188.045013	35.370995
189.054764	490.771301
190.062256	3737.932373
190.075272	113.588608
191.033859	994.977722
191.073944	26.598063
192.061554	26.654285
193.085861	2786.138916
193.096146	13.424954
203.062958	2553.017334
203.444077	19.513685
205.047806	36.5863
206.057678	995.040405
221.066544	157.387665
221.081055	30005.101562
221.097214	144.183624
221.90065	19.219088
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222.425095	30.670444
237.144608	21.152271
255.160751	460.748383
256.156708	56.208828
289.14798	8588.646484
291.136566	41.970589
291.143829	307.502502
305.146179	55.284584
315.126434	180.003418
315.982361	17.990711
359.197693	681.939087
475.231018	37.250019
509.221619	871.456177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225260
PEPMASS=436.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rabusertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(NC(=O)Nc2c(OCC3CNCCO3)cc(C)c(Br)c2)cn1
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INCHIAUX=SYYBDNPGDKKJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225260
SCANS=13777
21.530573	25.263468
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213.989288	86.252434
217.097977	123.003464
221.124115	41.467171
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230.106247	110.709404
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241.999756	299.086853
258.012634	100.060585
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301.054138	5603.300293
303.051971	2528.995117
327.023071	138.779404
327.033752	3020.679932
329.031128	1217.37793
492.605621	10.317577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225261
PEPMASS=421.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocaperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCN2CCC(c3noc4c3ccc(F)c4)CC2)c(=O)n2cccc(C)c2n1
INCHI=InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225261
SCANS=13778
92.04969	2108.325928
108.079567	36.963734
109.99054	27.837122
110.059464	423.507812
133.075836	2306.932373
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173.108093	128.171082
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201.102386	7638.930664
201.133713	26.194723
202.097168	138.080704
202.433563	12.623325
203.971024	17.559032
421.203796	227.85318
421.214478	48.762096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225262
PEPMASS=519.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Setipafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)N2CCc3c(C2)sc2c3C(c3ccccc3Cl)=NCc3nnc(C)n-23)cc1
INCHI=InChI=1S/C26H23ClN6O2S/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(34)29-16-7-9-17(35-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,34)
INCHIAUX=DDJKTQDAEYPACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225262
SCANS=13779
42.033688	47.684662
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397.072693	130.314804
465.117065	51.632778
519.119324	22.778257
519.13623	1960.429077
520.138306	83.724533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225263
PEPMASS=585.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163232 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1
INCHI=InChI=1S/C26H42O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)39-26-22(32)20(30)18(28)16(38-26)12-36-24(34)14-9-5-2-6-10-14/h13-22,25-32H,1-12H2
INCHIAUX=NOWMLSRORJISHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225263
SCANS=13780
83.085197	74.050247
111.080261	31.817598
113.058823	39.046368
123.079422	29.886341
179.099457	31.093246
273.138123	41.234783
295.115692	98.333961
295.123779	23.531946
313.125427	1475.694946
313.135925	112.513718
585.251404	4769.539062
585.275818	103.72506
585.299927	21.680101
586.220398	51.395958
586.29834	61.306618
586.88324	12.012394
586.949707	10.883129
587.132751	13.23997
588.257568	26.264147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225264
PEPMASS=566.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225264
SCANS=13781
93.070145	133.979599
103.054131	91.349762
113.058144	30.01631
121.064545	2167.210449
129.068588	77.573471
157.066132	112.513977
159.077713	78.197563
175.07486	194.579681
377.149628	21.316801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225265
PEPMASS=549.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225265
SCANS=13782
77.038521	761.60553
91.053925	1060.288208
93.06945	2505.01709
93.082054	33.382347
95.049454	57.583069
102.046593	81.303452
103.054245	1660.553833
103.067024	44.432594
105.044365	83.306786
105.068565	329.975891
105.072372	71.022644
107.049248	169.383209
115.052643	99.695625
115.058777	19.822245
117.069633	413.295288
119.08432	147.31517
121.005615	33.301434
121.048111	25.756893
121.057137	24.929058
121.064629	28561.578125
121.073853	113.778915
121.079041	57.661213
121.171944	11.225327
121.224472	10.626385
121.382957	15.061773
121.597878	10.888062
121.76915	20.799582
121.906036	19.100683
122.076904	19.714417
122.12014	19.451693
122.170685	10.330689
122.339142	12.582727
127.053864	57.788921
128.061646	107.039177
129.06958	1371.431274
131.085815	369.997375
131.098328	35.068138
133.064072	404.341125
141.068207	38.156429
143.085281	37.628727
147.081573	162.049301
157.064911	1453.964722
157.076187	95.357079
158.074631	55.034924
159.080353	1058.798584
165.035873	38.80431
175.07579	1143.293701
175.090393	32.103195
185.09581	43.427177
187.07225	41.364773
209.077377	12.559466
219.113525	41.225273
220.084137	20.497194
225.127838	39.804684
233.134293	12.698926
235.139603	17.502396
237.127197	126.787064
238.128632	61.027546
249.117584	28.440954
259.115814	28.466713
261.127991	297.918915
261.135315	60.083839
263.106171	64.883224
268.109406	49.404491
269.11203	38.523338
279.136536	181.153641
281.115967	53.184151
315.105804	16.18766
336.878479	19.081516
343.101105	153.574814
347.100922	37.322884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225266
PEPMASS=571.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225266
SCANS=13783
109.063232	14.780837
121.063675	120.447845
123.0411	34.295372
155.014374	10.065002
200.080994	34.87487
263.107391	73.895569
264.111755	203.449524
264.121735	14.14987
265.104889	19.537575
306.082062	56.417503
307.095703	84.519142
308.098755	171.905914
339.103058	25.624828
340.102661	46.493774
340.112579	255.245361
341.077637	107.257027
341.083008	28.216822
341.090454	14.779446
342.094116	55.376656
356.132233	139.8992
356.140015	83.751511
357.077667	21.962931
383.095703	30.239824
384.087433	60.100727
384.098022	53.164066
384.102325	392.432526
385.071716	56.895126
385.100555	44.780663
386.074982	108.554893
386.081604	39.317192
387.086365	158.029083
448.130859	353.653534
449.138123	61.691063
492.120758	1047.672607
492.137482	53.834835
493.12851	165.985245
494.150055	10.795976
527.110779	54.68745
570.293335	20.131226
571.106628	734.279541
571.152893	21.526031
572.129883	30.115721
573.088928	22.012459
573.112366	168.046173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225267
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=102271-49-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3
INCHIAUX=DFPYHQJPGCODSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225267
SCANS=13784
21.505566	105.0
33.694244	123.0
34.230606	126.0
38.002964	126.0
39.02322	319.0
39.029331	114.0
41.03854	384.0
41.041557	116.0
41.380329	99.0
43.017788	255.0
43.571701	11.0
45.034157	127.0
56.52084	112.0
57.06992	7648.0
57.074795	115.0
57.374195	22.0
58.727589	64.0
62.049496	11.0
65.037781	68.0
67.054436	129.0
69.03289	735.0
73.602768	11.0
74.344368	66.0
77.038864	86.0
91.054146	1389.0
91.080833	52.0
95.048874	807.039185
95.053078	150.9608
97.037415	129.0
103.053474	80.0
105.068977	26.0
106.99025	132.0
107.04879	1410.0
107.44561	11.0
115.054527	1189.0
116.940933	30.0
117.069672	3758.609375
117.083641	107.0
117.102341	23.0
117.878639	14.0
118.015091	12.0
119.047897	84.0
119.085182	491.0
119.629532	44.0
120.054214	115.0
120.10585	21.0
120.167824	14.0
121.024658	152.0
123.045235	867.25
123.140419	15.0
127.054169	3151.0
128.062424	224.0
128.145233	37.0
128.202133	29.0
128.317749	11.0
131.049683	334.0
132.058228	786.229797
132.247223	14.0
135.081665	74.0
141.055161	124.0
145.064346	6857.625
145.076736	223.0
145.08847	126.0
145.61676	17.0
145.730499	16.0
145.768433	22.0
147.046875	316.0
147.080017	1229.945435
147.098816	11.0
149.061188	514.347656
155.059494	579.0
160.34523	11.0
163.075195	691.0
163.082169	188.0
173.060333	1831.0
175.756058	22.0
175.77272	40.0
187.076538	51.0
191.070389	12109.0
191.999939	63.0
192.740585	12.0
193.1922	28.0
199.435043	12.0
216.426147	11.0
247.13501	553.0
249.45636	11.0
266.589142	11.0
329.801514	11.0
407.140167	11.0
457.205322	11.0
483.94101	11.0
504.893494	11.0
590.423279	11.0
641.046021	11.0
649.328003	11.0
657.759827	11.0
738.03772	11.0
803.818542	11.0
924.545471	11.0
949.971191	11.0
985.164429	11.0
1031.341919	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225268
PEPMASS=325.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=102271-49-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3
INCHIAUX=DFPYHQJPGCODSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225268
SCANS=13785
20.582672	11.0
22.014748	11.0
50.821499	11.0
53.199986	11.0
54.282265	11.0
54.657833	11.0
65.944016	11.0
130.267914	11.0
143.291168	11.0
176.091446	11.0
187.827011	20.0
199.293106	11.0
200.990662	11.0
212.44278	11.0
238.505829	11.0
268.644592	11.0
294.31366	11.0
321.435333	20.0
326.37915	51.0
355.627869	11.0
429.391724	11.0
431.203156	11.0
437.79007	11.0
497.719849	20.0
535.379822	11.0
600.372009	11.0
628.384094	11.0
629.108765	11.0
640.537109	11.0
706.333679	11.0
790.674316	11.0
869.552307	11.0
904.048889	11.0
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980.299927	11.0
992.889526	11.0
1066.992188	11.0
1089.705688	11.0
1265.926392	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225269
PEPMASS=387.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OLODATEROL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(C)(C)NCC(O)c2c3OCC(=O)Nc3cc(O)c2)cc1
INCHI=InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)
INCHIAUX=COUYJEVMBVSIHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225269
SCANS=13786
43.016918	144.488464
53.036999	187.894653
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55.061825	83.065163
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77.037552	1156.030396
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80.047791	75.709496
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103.051826	57.014473
103.05864	62.449268
105.034592	146.012619
105.068794	953.832947
106.06456	2137.162842
106.07357	173.173325
107.048698	489.418793
108.043648	510.137573
109.064362	2855.267334
117.069687	60.593571
119.050362	69.331314
119.059074	173.614487
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120.043106	258.32373
121.026184	60.354294
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121.077194	982.609436
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122.292313	50.456795
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124.072899	96.964981
131.061432	43.523727
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133.077011	258.329071
134.059509	9848.995117
135.043976	351.225403
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135.098511	69.521751
136.03743	538.545654
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147.078262	142.157562
148.040543	164.451599
148.087189	617.545532
149.071655	127.890129
150.053909	63.7024
161.071732	135.536682
162.05513	11390.579102
162.067535	120.315269
163.037109	56.745392
163.085953	28.526302
163.10025	93.051514
163.111465	23486.367188
163.124054	71.072723
163.244888	27.436369
163.513885	46.568848
163.544296	12.267471
163.705444	18.367027
163.97757	34.400112
164.011475	49.928181
164.034195	1169.482422
164.097687	12.989004
164.665558	29.247911
189.065018	445.906403
190.049744	8680.732422
207.07637	19382.554688
207.291412	12.989004
209.077118	49.289833
212.442551	10.326428
225.087051	435.264862
387.196777	20.865292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225270
PEPMASS=352.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benfluorex [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc(C(F)(F)F)ccc1)NCCOC(=O)c1ccccc1
INCHI=InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
INCHIAUX=CJAVTWRYCDNHSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225270
SCANS=13787
30.208267	34.767811
39.020302	80.815109
42.031765	123.03672
43.016384	15.421302
44.047565	2330.828613
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50.013153	48.441742
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70.062225	27.104031
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80.279213	18.182705
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103.795158	12.097302
105.024193	55.886307
105.033028	24058.791016
105.040588	95.541634
105.045502	289.437012
105.07058	24.845543
105.886116	11.519473
106.001457	14.537889
106.044212	78.268509
106.816833	11.374797
109.044128	969.303589
110.201431	28.216457
119.029648	30.491648
123.080223	11.987343
127.036148	22.639004
127.052704	22.50638
127.575203	10.180779
133.04512	28.196733
139.035706	94.869164
147.03598	27.582954
147.058807	43.515144
149.02243	14.297235
149.059601	7785.264648
149.07225	40.51165
150.07135	12.70225
158.967484	36.837334
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159.041412	22943.994141
159.0522	69.074654
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159.714355	25.184765
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160.032669	28.258133
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160.250824	14.802612
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167.065018	18.410915
173.055161	10.108914
185.055923	22.59306
187.072556	2243.93042
210.109299	261.710938
213.090668	88.498222
230.067169	43.083813
230.115158	6452.95166
230.125183	32.429436
231.112335	11.93141
231.127136	21.632212
231.139053	46.314381
352.141388	19.830467
352.150269	65.706856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225271
PEPMASS=273.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dimethisoquin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2ccccc2c(OCCN(C)C)n1
INCHI=InChI=1S/C17H24N2O/c1-4-5-9-15-13-14-8-6-7-10-16(14)17(18-15)20-12-11-19(2)3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
INCHIAUX=XNMYNYSCEJBRPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225271
SCANS=13788
27.040115	47.880543
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56.047924	1505.514038
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72.485382	24.421806
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72.640518	17.117865
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72.741142	23.701529
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72.778206	74.362076
72.82148	25.074749
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142.064301	81.1287
184.076859	98.081963
228.138443	118.671219
229.142242	40.38868
793.401489	32.521603
842.58905	56.893902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225272
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225272
SCANS=13789
40.107685	37.407776
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102.045784	197.943466
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105.05497	90.621254
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107.0485	842.741882
107.053917	56.317944
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121.064453	22038.599609
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131.048691	169.846405
132.080154	36.759354
133.064178	2293.025635
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150.091202	5853.515137
150.098373	81.769402
150.10849	41.56601
151.048889	13.657276
151.076294	174.213409
270.149872	928.510376
271.147095	78.332481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225274
PEPMASS=276.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225274
SCANS=13791
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502.341492	20.0
514.538086	11.0
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549.941162	11.0
555.672302	12.0
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609.519775	11.0
610.497314	11.0
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630.654175	21.0
645.060913	11.0
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758.176453	11.0
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968.652832	20.0
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1063.058228	20.0
1066.132935	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225275
PEPMASS=294.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9308713 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(O)c1cc2c(cc1)scc2
INCHI=InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3
INCHIAUX=KJUIRLKBYFDLAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225275
SCANS=13792
42.031887	285.187164
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203.052917	248.339752
276.141571	1617.730713
294.151764	208.398346
294.158966	62.228695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225276
PEPMASS=378.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C
INCHI=InChI=1S/C23H27N3O2/c1-17-21(23(27)26(24(17)3)20-12-8-5-9-13-20)16-25-14-15-28-22(18(25)2)19-10-6-4-7-11-19/h4-13,18,22H,14-16H2,1-3H3
INCHIAUX=OOGNFQMTGRZRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225276
SCANS=13793
36.318874	65.12104
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202.315063	32.219852
262.095001	42.06572
291.130737	112.300194
362.163422	71.546143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225277
PEPMASS=489.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-235208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225277
SCANS=13794
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489.136475	2518.684814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225278
PEPMASS=511.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR-235208 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C(O)CNC(=O)C2CCN(C(=O)Cn3c(=O)sc4c3cc(Cl)cc4)CC2)ccc1
INCHI=InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31)
INCHIAUX=BRTWAQQFMHMIDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225278
SCANS=13795
189.087143	40.511654
420.05423	105.344261
511.119415	1763.145752
512.616089	27.761625
1233.946289	10.697651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225279
PEPMASS=302.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=DQAFKLGCFBLEOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225279
SCANS=13796
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190.122482	163.167343
254.154037	3777.407959
266.155396	549.668823
284.162994	674.572693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225280
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159907 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LVEFUEVTZVDIHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225280
SCANS=13797
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508.315277	27.753496
509.221344	616.963989
510.245087	12.428143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225281
PEPMASS=436.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=SYYBDNPGDKKJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225281
SCANS=13798
42.031265	210.170837
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327.05365	43.694878
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329.031921	1452.894165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225282
PEPMASS=421.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocaperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZQNEJILGNNOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225282
SCANS=13799
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225283
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162821 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(NCC2CC2)c(C)c(Nc2c(Cl)cc(C)c3nccnc23)n1
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INCHIAUX=HLAAXYKFIWDCCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225283
SCANS=13800
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369.159088	15898.256836
369.182739	213.30809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225284
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDJKTQDAEYPACV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225284
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291.069	25.243834
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293.080994	14.783029
293.086914	82.286858
295.078033	18.590445
296.08252	13.860187
297.087433	66.195107
301.132782	95.050102
302.139008	217.553696
305.079407	50.030926
305.084747	105.687119
306.082062	131.693771
306.095215	292.739899
306.12207	15.598493
308.084106	71.124275
315.046539	38.455338
317.075714	59.823738
317.08728	89.352402
319.078217	21.523653
320.082397	26.282364
327.045746	42.890888
328.054749	193.692871
329.060577	276.535309
330.05014	154.707352
334.113312	233.697067
336.093567	47.096634
336.103394	217.223267
338.100372	17.213985
341.056305	92.974457
341.062714	1935.77417
342.076782	16.148928
343.073425	105.91613
353.064209	363.294891
361.09964	27.767885
368.073914	353.769867
370.088501	3411.236084
370.112457	48.888222
371.467468	16.389622
382.13266	15.54184
396.071472	108.627716
465.114868	168.878464
519.113464	22.875196
519.13678	2585.468018
520.11084	23.710396
521.153687	22.225269
522.122803	58.04776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225285
PEPMASS=585.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163232 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(OC2OC(COC(=O)C3CCCCC3)C(O)C(O)C2O)C(O)C(O)C1O)C1CCCCC1
INCHI=InChI=1S/C26H42O13/c27-17-15(11-35-23(33)13-7-3-1-4-8-13)37-25(21(31)19(17)29)39-26-22(32)20(30)18(28)16(38-26)12-36-24(34)14-9-5-2-6-10-14/h13-22,25-32H,1-12H2
INCHIAUX=NOWMLSRORJISHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225285
SCANS=13802
83.084572	95.142838
313.125885	958.265137
585.250854	3898.598877
585.299866	34.404095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225286
PEPMASS=571.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225286
SCANS=13803
121.064438	43.610615
200.082245	75.509628
249.11795	45.907822
264.110992	424.003815
307.091187	98.622719
308.10022	188.881439
340.103363	54.977535
340.109833	107.587311
341.08313	94.869476
342.086945	179.191132
356.064178	77.383621
356.140472	149.270218
384.100159	617.700867
385.070068	90.141869
385.098236	111.353828
386.076904	157.707565
386.086914	56.639736
388.112091	24.913046
448.126892	294.568085
448.146423	64.286438
492.122955	1370.714844
493.114319	60.173565
527.118469	87.544136
571.106995	1081.32605
572.112793	177.044281
573.098267	45.466648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225287
PEPMASS=549.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225287
SCANS=13804
22.374498	35.353298
77.037758	948.97052
91.053238	1944.904663
91.071503	29.723331
93.069336	2911.01416
95.048508	154.703644
103.053749	1750.824829
105.046013	31.78709
105.069214	143.659271
107.04937	274.863312
115.05291	172.482117
116.064117	68.106895
117.06955	386.164307
119.084061	23.639118
120.055344	93.296616
120.72628	15.284186
120.93721	15.335184
121.010086	43.581379
121.028282	54.541378
121.050781	63.476639
121.064453	37828.199219
121.077522	445.415436
121.389542	10.22372
121.646912	22.325018
122.034126	14.515824
122.669571	48.372208
122.981033	16.600061
127.051888	71.927261
128.061127	98.113617
129.069702	2488.722412
129.083908	113.186646
130.168213	12.033319
131.084564	533.366699
133.06427	602.780029
145.062454	46.466129
147.079636	192.25267
157.064713	1965.468506
157.074341	37.149288
157.100342	75.011421
157.817307	11.144306
159.067932	36.769962
159.080444	1424.425415
161.042191	66.553238
175.075485	2032.857544
185.094391	130.005127
233.128189	59.668964
237.125854	232.502289
245.097275	14.213594
261.128662	369.226349
263.103912	63.315285
263.110596	142.974304
268.110443	97.864578
279.13855	381.896759
281.119476	49.390026
301.089508	26.889126
305.086426	33.564617
315.103088	22.744692
343.096588	324.325867
347.091858	66.129059
348.097595	46.739349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225288
PEPMASS=566.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5689426 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Oc1ccc(OCCc2ccc(CC(C(=O)O)S(=O)(=O)CCc3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C26H28O9S2/c1-36(30,31)35-24-12-10-23(11-13-24)34-16-14-19-2-4-21(5-3-19)18-25(26(28)29)37(32,33)17-15-20-6-8-22(27)9-7-20/h2-13,25,27H,14-18H2,1H3,(H,28,29)
INCHIAUX=WSBYGKTXBOMWNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225288
SCANS=13805
77.037468	115.486153
91.055275	94.434906
93.068703	194.465088
103.053131	61.019661
121.064056	3404.77124
129.068604	83.142609
131.085403	97.056007
135.078812	42.923977
155.085037	23.474773
157.064163	117.060547
175.074814	73.150772
193.08197	25.391216
279.138824	20.708225
566.148438	27.541361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225290
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=102271-49-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(C=C2CCOC2=O)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3
INCHIAUX=DFPYHQJPGCODSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225290
SCANS=13807
41.036243	960.212646
57.068424	8073.209473
69.034042	244.450455
77.037125	446.411346
91.053177	1651.751709
93.06897	111.517227
95.048126	669.673767
97.027016	190.820923
104.063065	75.551682
107.048958	2045.379028
115.054558	885.545349
117.069603	4034.988281
119.048096	219.247986
119.085114	340.718597
121.027893	270.586151
123.04361	599.928406
127.053688	1978.087891
129.070541	184.126755
131.048691	353.692902
132.056625	774.462402
145.064606	6815.079102
145.081024	137.412598
147.080551	2055.814697
147.089752	66.918762
155.060654	888.744568
163.075546	1392.094238
173.059143	2579.389404
191.069916	11339.52832
247.133301	349.161224
323.217468	10.338154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225291
PEPMASS=371.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remoxipride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
INCHI=InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)
INCHIAUX=GUJRSXAPGDDABA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225291
SCANS=13808
29.491108	11.0
46.233356	20.0
69.068512	97.0
72.600273	11.0
79.020668	89.0
79.054176	132.0
80.949226	104.0
81.017067	87.0
84.079422	322.0
87.361107	11.0
93.271088	11.0
93.362114	11.0
101.058395	98.0
112.110077	154.0
112.112709	122.0
113.52961	11.0
123.043335	216.0
123.129349	11.0
132.626205	11.0
134.978882	100.0
139.863297	11.0
159.007004	11.0
161.791809	11.0
166.099335	125.0
169.047363	90.0
180.667923	11.0
184.919037	115.0
223.098587	99.0
227.940735	86.0
232.216965	11.0
241.215393	11.0
242.967041	1128.15271
281.132507	72.0
283.132172	11.0
324.557068	11.0
368.206177	64.0
368.230286	68.0
368.48349	11.0
369.156128	91.0
500.210541	11.0
501.518127	11.0
732.440247	11.0
783.359192	11.0
804.592346	11.0
813.849609	11.0
864.953308	11.0
870.023254	11.0
896.798828	11.0
907.062561	11.0
966.33313	11.0
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1018.337158	11.0
1089.484863	11.0
1228.769409	20.0
1229.518311	11.0
1236.290405	11.0
1244.720703	11.0
1290.301392	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225292
PEPMASS=478.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162987 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1
INCHI=InChI=1S/C25H27N5O5/c1-16-5-6-19(12-26-16)29-24(31)18-9-20(34-17(2)15-33-3)11-21(10-18)35-23-14-27-22(13-28-23)25(32)30-7-4-8-30/h5-6,9-14,17H,4,7-8,15H2,1-3H3,(H,29,31)
INCHIAUX=DVHOHMWTRPHNEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225292
SCANS=13809
39.022663	439.795685
39.027576	50.853138
41.037956	1048.703247
43.054134	77.753899
45.033157	3851.0271
45.039375	89.299019
45.584141	20.835224
56.049004	545.559387
58.065212	68.657051
65.038307	50.744995
67.04084	52.168976
68.995758	178.431686
73.064102	9808.499023
73.071831	80.604836
74.068581	236.657867
80.048775	102.90567
81.057755	279.096344
91.015221	78.836998
92.049057	192.407257
95.022026	50.065907
105.03257	94.644821
107.058464	92.798218
108.068047	333.158813
109.074966	749.884705
110.059204	1289.374756
119.06015	53.484325
123.017471	94.46534
123.091301	103.650826
124.074738	126.502388
131.060272	56.277115
133.035782	36.216881
135.054855	1066.13269
136.03653	65.263412
136.042252	96.014763
137.023407	207.659134
143.024048	133.697647
144.080246	23.327013
147.042053	63.256367
148.038132	178.69928
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159.043915	53.801823
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160.040009	42.717709
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180.076218	500.320221
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185.083527	91.042892
187.04068	40.047184
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214.062469	78.888458
215.044952	1928.149902
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255.078033	176.541504
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270.07901	96.79422
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287.102448	1660.668213
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321.086914	38.473404
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326.153137	78.600662
333.108612	113.309784
335.110931	81.839783
338.116058	265.497192
348.111237	38.724922
349.093903	1547.157593
349.114014	39.371128
350.101929	72.954025
352.742645	27.323454
361.13089	296.09201
365.163208	261.690308
370.139557	10801.675781
370.156006	162.184662
371.037598	12.046327
371.178284	60.682991
372.749298	36.848713
378.119354	165.558868
378.130188	22.786308
388.140717	109.103264
389.126984	95.550652
392.133087	58.333393
393.155212	3023.177002
393.178314	76.456276
393.209106	22.905991
405.140778	60.670052
406.151093	7782.280762
406.179077	17.931866
406.223267	14.711717
408.146271	34.222626
408.161163	48.025864
420.16803	427.616791
421.150391	1361.94458
422.143463	20.687807
446.184906	148.035645
451.17572	30.358334
478.208893	9852.762695
478.231415	165.369934
478.253143	37.650642
480.231628	14.211185
480.728271	11.832436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225293
PEPMASS=326.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL103841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1
INCHI=InChI=1S/C18H20FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12H,7-8H2,1-2H3,(H4,20,21,24)
INCHIAUX=LANOLOBXTHGFCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225293
SCANS=13810
43.028637	572.895508
60.054821	759.395996
65.038307	140.380951
77.037834	498.535706
92.048195	254.796997
95.029732	70.784462
103.053123	1451.433594
104.048653	404.0802
109.043808	274.305756
115.05378	587.93988
117.056366	74.864662
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123.050934	82.854637
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129.056549	93.273186
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130.076141	81.218048
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135.058716	1286.130371
142.051712	1316.342651
145.075577	944.769409
156.06723	409.10025
157.075699	1622.265747
159.089981	231.340851
226.10051	187.061218
237.084869	165.167923
240.118362	483.008087
244.125336	122.403511
247.123108	420.912292
250.104691	317.744354
251.09819	853.320801
265.110504	355.098572
267.128967	9335.334961
284.154785	342.07019
309.149445	1043.307617
326.176178	931.082031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225294
PEPMASS=286.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129486-32-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1
INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225294
SCANS=13811
39.022705	52.831032
41.037876	131.798599
42.033363	196.898804
43.01807	70.657188
44.979076	610.13562
46.994846	152.192474
54.033096	1391.244141
54.040592	52.437572
58.993359	156.180817
59.989445	82.685371
67.041122	89.307213
68.048355	523.945251
70.994972	127.045204
77.037956	226.874176
81.043991	1258.721802
85.010429	161.090836
86.006477	175.956924
89.038696	284.721436
91.053612	3348.222656
91.064308	35.436413
93.067345	197.648956
94.051285	357.627045
95.046577	83.200615
95.059792	14163.37207
95.066483	83.434319
95.07267	138.529892
96.041191	13.653547
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103.053688	519.67572
104.048683	60.099945
105.072433	164.815109
106.039719	37.416492
107.047646	461.961456
107.060173	81.694824
113.016266	163.391785
115.053665	360.123779
116.04863	69.909752
117.070068	213.45195
118.040993	870.465271
119.035561	97.758774
119.048187	1824.943115
119.05777	105.459618
120.00116	42.75769
121.010605	651.136963
121.064125	1238.098877
122.018623	969.888123
127.032509	113.698914
130.064514	265.702271
131.048782	3302.17334
133.010635	414.276642
134.017853	534.772217
137.018036	197.527725
137.040054	129.072449
139.028458	79.744255
143.036087	119.347359
143.047775	46.880421
144.042374	244.344406
144.056168	135.739609
146.060287	624.353577
147.026062	229.908447
149.005051	1555.031128
150.002594	56.012619
150.012695	4129.864746
158.05896	95.363434
160.075653	255.302979
161.016479	113.58197
163.020645	1647.566528
164.028427	1989.500732
164.04071	116.86808
170.059723	337.346863
176.015839	192.391129
176.025116	74.438751
177.023331	1156.713623
187.021393	13.302453
189.025955	103.48455
191.040695	915.009155
192.04747	1878.334961
203.040344	155.853638
204.047745	9542.368164
204.059631	105.202202
204.068024	16.111202
206.045258	47.356342
206.065079	117.31881
227.03891	144.21228
243.087524	41.127007
245.075363	57.118271
253.12001	99.607918
254.072922	54.7934
270.070068	187.711548
271.077393	6636.259277
271.106018	53.668095
273.072357	40.242569
286.10083	9403.941406
287.095642	24.718895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225295
PEPMASS=308.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129486-32-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1
INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225295
SCANS=13812
74.929947	77.330437
79.019989	96.687584
152.944901	96.660553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225296
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daporinad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
INCHIAUX=KPBNHDGDUADAGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225296
SCANS=13813
36.278175	28.57519
42.033661	126.759712
46.038494	16.691088
51.02243	361.274841
55.054199	146.549881
56.048519	165.3983
56.058826	21.310194
69.069092	275.593323
70.064941	104.614632
75.213676	19.428503
77.038002	10508.296875
77.045815	120.551109
77.87899	13.151802
78.033134	633.572876
80.219574	10.718233
81.068932	128.383148
82.062889	62.966351
83.072495	88.710266
84.079689	168.000015
93.056709	40.445732
95.048279	525.48999
98.095772	680.62146
104.048721	7407.999512
104.062866	76.820343
105.016197	31.517084
105.032784	32613.685547
105.04438	541.886658
105.056679	35.877918
105.108955	10.077457
105.140656	18.198765
105.260513	15.136785
105.329285	19.001965
105.640068	15.136785
105.77787	17.311266
105.818268	11.99827
105.944023	10.973512
105.973518	31.901035
106.064293	163.815796
106.300682	15.605
106.725922	12.930278
118.062241	16.229889
118.068092	48.367603
122.060699	26.302156
131.059204	441.217957
132.044022	12995.248047
132.053192	127.908577
132.06897	36.930954
133.055344	101.032959
133.411423	13.021954
134.059708	60.656399
135.077179	19.68919
135.102249	45.753056
136.107086	38.974533
136.111908	152.312744
138.128189	136.286102
140.142929	2849.120605
151.119934	23.055176
155.153595	54.409718
243.186111	38.774334
244.170105	394.741486
244.179169	11.667078
261.19577	3430.859619
262.188324	35.650967
263.015045	11.590863
270.196106	472.1203
270.205231	60.093548
286.190735	120.7174
287.17276	97.067505
392.23407	363.968689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225297
PEPMASS=354.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225297
SCANS=13814
39.205406	11.0
46.820438	11.0
101.293785	11.0
120.411804	11.0
135.18515	11.0
162.567871	11.0
164.113495	105.0
192.822968	12.0
223.042282	11.0
289.179047	11.0
355.284058	114.0
355.526855	11.0
379.784241	11.0
408.465424	11.0
411.097931	11.0
481.94574	11.0
522.7146	11.0
581.580078	21.0
610.458313	11.0
656.51123	11.0
677.227783	11.0
709.24884	11.0
733.205566	11.0
775.860352	11.0
811.270874	11.0
1087.246582	11.0
1122.725952	11.0
1147.255737	11.0
1148.383789	11.0
1170.524048	11.0
1253.201904	11.0
1255.604858	11.0
1298.709839	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225298
PEPMASS=372.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225298
SCANS=13815
55.053745	53.486317
67.053413	243.769852
69.067856	48.70578
77.038139	50.029297
91.055473	33.738827
93.069862	42.768265
95.084862	3250.291748
95.091927	114.707947
112.111595	6512.488281
112.124916	24.414206
113.108788	70.787621
128.049103	940.543884
130.064835	35.707283
145.075272	5544.689453
145.087601	127.506645
145.095154	58.222893
146.060913	62.363304
158.116623	530.834473
187.0867	141.535721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225301
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xyloylsulfamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
INCHI=InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)
INCHIAUX=LFAXYIHYMGEIHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225301
SCANS=13818
39.02211	33.553333
53.040157	65.151939
65.037926	5266.74707
66.032394	257.654663
77.038208	476.31955
79.052895	384.090027
80.049141	972.724487
91.054138	89.843674
92.039902	26.128864
92.04879	11137.708984
92.059181	48.454411
92.629051	21.372736
92.810928	18.568083
103.054077	177.55867
105.068977	2348.424805
105.076927	77.582603
107.058929	65.147163
107.084358	265.806274
108.043755	7433.508301
109.044395	102.944817
110.059235	284.266876
132.082321	115.562424
133.064758	1887.550415
133.074768	207.258591
156.011108	1903.26709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225302
PEPMASS=335.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL162497 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1
INCHI=InChI=1S/C16H15FN2O5/c17-10-1-3-11(4-2-10)23-12-5-6-14-15(7-12)24-13(9-22-14)8-19(21)16(18)20/h1-7,13,21H,8-9H2,(H2,18,20)
INCHIAUX=YKFHRCWEMNKISZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225302
SCANS=13819
43.017456	86.512192
46.028126	162.667603
46.034023	68.827972
56.048759	250.517441
72.045349	15.773394
77.03743	169.196991
79.053314	18.501631
80.025543	124.694008
83.028732	62.861713
91.054657	117.886253
94.028168	64.19799
95.029739	136.878067
101.060638	27.029455
104.047905	93.295349
105.055992	181.41803
107.048103	87.847717
108.020546	92.976212
109.044388	34.877556
111.023842	80.604553
115.054085	11.872185
119.048943	52.279522
120.042961	34.037899
121.027817	497.349091
121.045418	60.899529
123.033524	33.595158
123.079483	50.052204
127.053215	29.734373
133.051559	469.304749
134.036163	50.424545
135.056107	33.503551
135.06604	49.136482
136.051636	501.847198
145.042572	27.846756
146.052704	113.255615
147.044312	34.399914
149.038696	76.929565
157.041718	17.212515
159.058502	16.782904
160.060196	11.053569
162.046265	38.545757
162.072678	26.569515
163.053986	52.179794
163.063599	26.588963
163.081619	41.069061
173.037796	33.010014
190.064758	64.067223
191.049072	123.441353
214.066055	17.240305
217.065994	191.545639
219.045273	115.41523
219.079926	12.164455
228.05455	49.630894
228.059296	25.860458
231.044739	83.226395
231.054413	42.263302
243.068878	24.562107
244.075439	329.451355
246.063553	54.161037
246.069199	440.908264
257.06189	47.959595
258.06839	544.160583
274.088074	22.205629
275.085327	19.750856
275.094788	917.804749
276.130432	10.31381
292.098816	59.861931
301.075653	42.058495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225303
PEPMASS=358.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225303
SCANS=13820
55.054321	42.168041
69.068512	60.663391
119.085854	97.186745
217.121597	446.340393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225304
PEPMASS=336.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225304
SCANS=13821
37.006725	20.027756
41.038162	170.46759
43.017258	766.245544
43.022255	57.788654
43.054028	128.946884
53.037258	46.666805
55.016727	223.578003
55.05373	502.337921
55.060036	87.445702
57.032784	79.908569
65.038307	54.417908
67.018181	48.131561
67.05201	36.041763
69.033272	57.510948
69.069603	381.598999
71.048187	129.263168
77.038086	419.262909
79.053932	888.451355
79.065346	58.851898
81.031425	56.783817
81.070007	180.516113
83.048393	43.330719
91.053322	1123.654541
93.034027	61.861309
93.068993	182.006119
95.048828	151.598434
95.08445	52.844677
97.064583	24.098429
103.053261	220.922729
105.031715	30.31637
105.069016	1066.63147
107.048523	613.894409
107.085068	129.531586
109.063995	91.492676
115.054108	679.987
116.086258	11.833248
117.069366	1299.716919
119.048096	406.415375
119.084816	595.235596
120.054466	1514.186157
120.061661	114.270065
121.098251	72.03936
123.043961	169.226425
127.053856	99.957573
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225306
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225306
SCANS=13823
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189.151855	10.664104
229.13356	6743.969727
229.149673	78.65554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225307
PEPMASS=332.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107746-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NJTQENWDJVHUOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225307
SCANS=13824
39.022209	158.052429
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286.179749	8817.171875
286.193787	192.993484
287.971741	25.603287
301.203979	5191.805664
332.221619	112.595634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225308
PEPMASS=371.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remoxipride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
INCHI=InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)
INCHIAUX=GUJRSXAPGDDABA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225308
SCANS=13825
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710.107178	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225309
PEPMASS=478.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DVHOHMWTRPHNEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225309
SCANS=13826
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225310
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL103841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LANOLOBXTHGFCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225310
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240.118774	415.0
243.130402	193.0
246.114777	277.0
247.125092	247.0
247.132492	92.0
250.101898	397.0
251.095474	401.0
252.105942	703.0
255.144241	78.0
257.152679	115.0
265.112671	151.0
266.119995	328.0
267.120361	95.0
267.129425	8132.0
267.140869	160.0
267.151733	54.0
268.109528	65.0
268.150696	120.0
268.38736	15.0
268.678192	50.0
268.752838	39.0
269.128906	108.0
273.124451	94.0
282.142242	89.0
284.151764	110.446846
284.159424	570.553162
292.124664	68.0
309.148499	738.057373
309.162415	70.0
326.170837	223.0
326.178833	647.0
326.209137	141.0
327.583557	23.0
487.055176	20.0
908.459351	20.0
1102.859009	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225311
PEPMASS=286.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129486-32-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1
INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225311
SCANS=13828
41.98238	47.788097
42.030483	509.601074
44.976467	1086.115112
46.992416	130.874466
53.036709	43.764652
54.031433	2625.775146
58.995232	220.465714
65.03717	164.609894
68.047836	408.17514
68.978935	56.359173
70.993858	204.974197
77.036751	426.71875
81.043587	1092.623169
83.058197	113.895447
85.008995	458.484894
86.004753	629.665344
89.037582	866.466431
90.058487	37.534595
91.053368	5097.230469
93.03434	87.976967
93.069641	96.12429
94.051758	766.408325
95.05986	21116.746094
95.072708	252.558685
95.51799	19.979355
95.786423	27.215542
96.081253	47.258556
97.065704	268.120178
98.006187	103.113586
103.053436	491.720886
105.068474	126.940147
107.049042	604.574707
107.058655	85.886856
111.013992	67.578026
112.008057	159.140579
112.021851	116.724556
115.055122	632.501526
116.04866	141.982941
118.041183	1309.179443
119.048859	1471.935547
119.071526	88.35038
120.043037	197.471741
121.010536	848.941589
121.064293	1725.875122
122.000854	28.164307
122.01741	1378.55835
122.063194	114.878685
125.016235	77.135094
127.032326	293.386322
127.053627	75.803223
130.064713	387.554291
131.049103	4307.729492
132.042938	136.656799
133.010712	496.520264
134.017929	719.025085
136.034134	47.692848
137.006744	75.89621
137.015945	332.491516
137.039841	96.135628
138.013474	106.427574
139.03273	142.510315
143.034424	170.58812
143.072937	201.104782
144.056519	163.265839
146.059433	1028.772583
147.024765	273.475708
147.079224	53.104275
149.005554	1564.802002
149.029266	255.941269
150.013	5429.714355
157.051895	65.157516
158.058792	142.3591
160.075928	351.381195
161.01709	76.588829
163.020935	2075.871826
164.028717	3864.904541
166.026566	197.812225
170.060028	437.616089
171.069122	1055.375366
176.016495	172.548096
176.052704	245.724335
177.023941	1263.133911
177.038818	285.447784
184.076965	86.620819
189.02179	152.722443
191.040329	975.657227
191.057907	80.622696
192.048309	3133.736572
193.043488	76.103157
203.041519	279.481506
204.024979	67.390327
204.047714	15632.837891
204.063614	32.621475
205.070862	121.099701
229.043549	138.946274
238.100662	464.880951
259.08905	136.424011
270.068878	258.336792
271.077515	8764.139648
272.083405	379.812714
286.100983	12409.880859
288.095337	747.028809
807.519043	10.148338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225313
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daporinad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
INCHIAUX=KPBNHDGDUADAGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225313
SCANS=13830
41.036266	34.330391
43.051682	30.767536
44.046097	112.356773
51.020725	237.959656
51.028343	48.04472
56.04739	266.444946
69.068413	416.867157
70.06321	68.048729
72.078735	51.988636
76.034439	13.286755
77.012276	27.619097
77.037437	8444.919922
77.04422	41.253407
78.032501	399.275238
82.063484	78.101746
83.071541	51.768528
84.079865	205.386627
95.048286	366.719452
98.094818	231.511215
104.048958	6842.740723
104.058281	107.69178
104.06308	37.11871
105.024933	19.744293
105.032997	30740.425781
105.045074	633.074402
105.059723	16.129219
105.541344	12.967035
105.701149	15.238889
105.710686	19.446682
105.789345	10.926674
106.064529	96.502632
112.112862	55.121475
118.064873	31.866587
120.07917	117.805077
122.060455	40.352985
131.059982	657.826111
132.034775	18.727118
132.044312	12950.889648
136.111969	91.202087
138.127853	261.384766
140.143311	3370.831787
145.404358	18.989777
244.168869	191.512177
246.176453	21.139322
253.172043	31.345041
261.196625	3351.978271
261.216003	47.33572
262.191986	84.191498
262.207611	42.915192
270.198883	418.512726
286.191864	306.031555
287.175446	23.798365
392.231232	587.772827
987.869141	32.236309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225314
PEPMASS=354.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225314
SCANS=13831
24.271799	20.0
24.929489	11.0
33.147717	11.0
33.55415	11.0
37.91692	11.0
47.169392	11.0
53.271023	20.0
54.053452	11.0
66.38707	11.0
69.483551	11.0
73.569191	11.0
82.666451	11.0
89.401581	11.0
90.850899	11.0
98.733665	20.0
109.861549	11.0
110.600304	11.0
111.288506	11.0
111.553764	11.0
118.192253	11.0
119.129814	11.0
125.106888	11.0
145.87442	11.0
153.43634	11.0
154.551178	11.0
163.623184	20.0
171.527512	11.0
196.491241	11.0
203.196259	11.0
212.186203	11.0
241.513168	11.0
245.109573	11.0
261.424194	11.0
268.933105	11.0
275.525482	11.0
286.881622	11.0
294.529449	11.0
298.228363	11.0
315.884338	11.0
322.483917	11.0
328.923798	11.0
331.858551	11.0
332.705994	11.0
336.175659	11.0
350.728333	20.0
351.575958	11.0
370.470428	11.0
372.407684	11.0
380.256226	11.0
404.659302	11.0
417.626709	11.0
426.117218	11.0
430.772552	20.0
445.195129	11.0
447.331848	11.0
454.696503	11.0
467.688568	11.0
491.40451	12.0
494.878296	11.0
499.079865	11.0
516.092163	21.0
516.80603	11.0
549.115662	11.0
559.008484	11.0
568.884644	20.0
591.185486	11.0
613.712708	11.0
624.419739	21.0
638.993347	11.0
641.409424	11.0
657.192993	11.0
662.211182	20.0
669.847412	11.0
673.690063	11.0
679.851379	11.0
689.830444	11.0
696.280457	11.0
715.05426	11.0
740.713745	11.0
777.964294	11.0
811.916504	11.0
828.016174	20.0
927.052185	11.0
933.202087	11.0
963.53479	11.0
984.866882	11.0
991.956909	11.0
1040.43396	11.0
1045.058838	11.0
1049.551636	11.0
1068.378296	21.0
1110.193359	11.0
1119.232666	11.0
1132.004028	11.0
1207.183105	11.0
1219.457764	11.0
1237.908936	11.0
1240.916382	11.0
1248.562134	20.0
1267.007446	11.0
1291.405273	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225315
PEPMASS=372.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225315
SCANS=13832
41.035667	46.097927
43.014755	111.898582
67.052734	213.455139
67.05722	59.285656
69.068329	49.267609
81.069031	30.269739
95.084801	3218.552734
95.093971	63.582943
96.221603	11.581019
99.078545	17.74382
112.11171	6501.969238
112.120148	55.82655
112.125908	36.688313
117.060287	44.419125
128.048965	1197.719482
145.075821	5442.44873
145.085907	46.499619
145.090927	42.28101
146.074081	38.742123
158.117416	544.979309
187.086823	147.467789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225316
PEPMASS=394.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225316
SCANS=13833
79.019867	44.316673
124.076057	34.159004
132.044571	86.707573
255.074005	40.435379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225317
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xyloylsulfamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
INCHI=InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)
INCHIAUX=LFAXYIHYMGEIHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225317
SCANS=13834
44.39967	38.237202
53.036263	79.743095
65.037155	7539.55127
65.045715	89.11586
65.424622	12.702255
66.03196	43.628078
77.037239	436.284241
79.053413	418.100555
80.048645	1292.455322
83.54744	12.768411
91.053619	226.380737
92.048683	13764.048828
92.05603	57.138973
92.060448	67.565758
95.085884	84.882881
103.054039	413.3508
105.069496	2295.217285
107.059753	207.21814
107.085564	638.791321
108.043839	7716.128906
109.040459	53.00399
110.059189	99.362671
132.08139	342.638184
132.087341	16.740622
133.064407	2197.21167
133.075516	274.976532
150.089828	130.31192
156.011368	2322.513672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225319
PEPMASS=335.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL162497 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1
INCHI=InChI=1S/C16H15FN2O5/c17-10-1-3-11(4-2-10)23-12-5-6-14-15(7-12)24-13(9-22-14)8-19(21)16(18)20/h1-7,13,21H,8-9H2,(H2,18,20)
INCHIAUX=YKFHRCWEMNKISZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225319
SCANS=13836
43.01453	47.821392
46.026318	197.167618
56.04715	273.760742
68.996056	41.160469
72.042542	78.180351
74.059662	36.827515
77.037392	59.682571
78.04493	97.75132
79.018814	50.651981
80.024193	105.832436
83.02916	71.671921
91.0541	89.517853
94.032112	11.648465
94.039337	34.358948
95.028824	30.341389
97.063103	42.819328
104.049248	199.969574
105.06768	14.083404
107.047447	13.624043
108.020721	18.039955
109.027527	71.475891
109.063568	31.875549
109.101669	25.948959
111.023224	87.886292
115.051102	23.166939
118.040421	67.870308
120.05732	31.305479
121.028259	399.628601
121.042564	57.479942
122.895103	14.436208
123.081444	34.132763
125.023666	32.93177
127.052773	33.090645
129.044373	23.470203
133.030045	24.739126
133.047684	75.903687
133.05249	252.487869
135.043991	91.333794
136.051804	507.676819
136.071182	23.141724
146.036026	85.701721
146.052536	37.072205
147.056717	77.195984
149.039383	131.875107
149.055267	24.839182
152.079712	18.84392
162.049118	27.195484
171.04567	22.141321
175.054947	28.066702
181.069397	29.251387
185.072388	15.849678
188.087555	14.117096
190.044907	41.160469
190.065033	41.306473
191.051819	63.003849
202.040192	16.021324
203.05162	42.497654
204.059097	115.62014
216.083008	39.716972
217.064148	119.44059
218.061646	61.321949
219.045853	178.054855
231.044968	229.256271
243.067444	44.734306
244.077896	405.105804
245.061401	21.334053
246.069489	665.544983
258.06897	822.349915
258.079468	23.637173
258.086761	30.345596
258.992004	13.648479
275.096039	1291.696045
276.101929	19.296482
301.075531	38.371498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225321
PEPMASS=336.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225321
SCANS=13838
33.81715	20.912016
39.019539	111.850754
41.035011	115.581284
43.014858	639.417969
43.021477	46.364845
43.051605	263.383392
55.016102	252.446548
55.052181	907.09668
57.034863	17.149054
57.06776	47.405994
59.047226	103.679466
65.037453	40.420639
66.046303	37.76915
67.052628	203.766785
68.996056	53.483044
69.032097	75.794662
69.068596	465.113647
71.04763	97.350327
77.037567	364.080109
77.04126	53.183769
79.049103	33.441353
79.053223	751.37384
81.068527	43.68449
91.053825	1256.800415
93.069122	242.06546
95.048615	84.773964
95.083748	22.486925
97.026802	17.672297
103.053642	329.035706
105.034599	33.940022
105.069519	1271.209351
107.048698	490.442902
107.058685	22.568026
107.08345	83.063774
109.062096	151.880295
115.053825	594.632812
116.062775	59.065453
117.06958	1437.956665
119.048264	278.569275
119.085541	497.797974
120.055824	1519.535889
121.054649	39.928818
123.043892	181.781555
127.054169	95.207741
128.061325	489.891327
129.070038	722.119385
129.08139	71.347969
131.049194	191.167816
131.085175	401.603882
133.064377	1349.500366
133.099213	171.955231
134.037476	41.836494
135.044907	105.54644
135.07991	403.127045
137.057938	84.416527
138.061676	38.322239
141.070221	563.3078
142.068909	20.713402
142.077759	1193.676147
143.048691	71.418167
144.05629	131.97226
144.093353	105.304695
145.056976	35.751041
145.064316	423.499847
145.075821	44.167133
145.102127	18.472904
146.07283	225.803909
147.043625	3274.187988
147.05043	76.618141
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147.08049	983.391541
147.087906	31.935322
147.115768	48.270664
149.059753	877.784668
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153.076157	27.437983
154.078094	403.457733
155.048233	43.455452
155.061203	37.84201
155.075974	17.005751
155.093948	28.772696
156.052246	49.790894
156.058289	23.212696
157.064621	224.318359
157.10083	475.60434
158.072723	501.441772
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159.043442	43.890419
159.080048	780.452881
160.04837	33.127972
160.051971	100.997498
161.059937	2537.825439
161.095642	432.951874
161.173721	20.933599
162.067398	784.403381
163.074631	138.323776
165.067642	48.851089
166.077499	61.621384
167.086136	162.921951
169.06459	192.55809
169.072098	29.983265
169.101166	401.021423
170.072418	850.904968
171.115509	38.633259
171.121048	59.017124
172.090225	75.979843
173.059555	182.001373
173.096756	227.371918
175.075241	944.269104
175.086731	17.57814
175.111572	507.162872
183.083344	64.055771
183.218277	17.710169
184.08815	132.940857
185.096359	3370.686523
185.109329	22.706181
186.10582	72.094925
187.075607	1240.87146
187.093338	41.91396
187.111603	327.590088
187.115295	73.071732
188.082489	222.162872
188.088684	22.016979
189.091354	386.937012
189.126999	297.802887
199.111633	511.44873
199.119492	63.097805
200.110565	29.609253
201.09053	34.834347
202.098755	438.456451
217.122238	21729.923828
217.14006	97.348549
217.819107	18.70347
218.140259	65.818031
218.149261	27.21722
218.379837	21.658369
219.155304	18.405745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225322
PEPMASS=358.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225322
SCANS=13839
142.078018	66.805603
154.078079	71.725906
217.12175	446.824402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225324
PEPMASS=304.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bamaquimast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21
INCHI=InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)
INCHIAUX=HNQSZPBGDAJIJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225324
SCANS=13841
39.019878	69.299271
41.035667	226.590622
53.038223	45.345737
57.228729	26.097069
58.024906	21.74299
63.023312	26.016306
65.036705	224.232193
69.033035	351.664398
77.0373	179.705063
87.316086	16.055687
90.033035	849.300903
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92.0485	1034.104858
93.056053	198.132599
94.026489	77.167244
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102.033112	103.140816
103.038239	30.818995
104.048767	504.414917
106.02935	71.210419
115.053558	205.807907
116.047401	29.758511
117.043938	182.495361
117.056084	29.20508
117.062439	42.214008
117.068878	93.077797
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118.051758	144.879837
118.063141	53.417122
119.060097	5178.923828
119.071533	28.241196
119.079437	15.682805
119.547188	10.126013
120.045761	27.606503
128.052963	30.38748
129.044296	970.07312
129.05687	12.49351
130.040115	131.091263
130.06514	71.842781
131.060059	7390.281738
131.069626	41.578575
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133.074478	18.672541
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145.039795	1000.89917
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150.656403	30.12299
152.049545	26.133984
157.076279	14.86626
158.047363	77.378822
158.082993	155.530991
159.054993	3064.102295
159.06192	140.306946
159.072464	30.479595
159.091949	2987.68335
159.10762	44.077946
160.066635	25.309484
160.087311	82.855247
163.050308	84.682045
167.059418	24.140793
168.067474	237.699463
169.075653	2901.734375
169.087662	95.505981
169.096069	17.751057
170.089218	21.779013
171.055679	320.890594
171.064163	24.016722
172.057632	37.197495
183.09465	15.729578
185.070618	199.082214
186.987442	33.589165
187.005264	40.868061
187.04541	31.77792
187.072159	122.370361
187.0867	36958.75
187.096191	25.044872
187.103378	312.897095
187.29866	11.606568
187.482376	26.454176
187.490967	16.294775
187.801895	10.059533
187.886887	10.612151
188.082245	128.009964
188.238907	13.215738
188.398651	12.645485
189.046906	10.051011
189.085312	84.596443
229.133652	4061.222412
229.151733	20.089121
229.888443	10.133738
230.129929	30.867733
248.144821	19.288137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225325
PEPMASS=332.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107746-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
INCHI=InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3
INCHIAUX=NJTQENWDJVHUOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225325
SCANS=13842
39.019001	248.419983
41.035366	373.663269
55.052677	214.21962
56.960651	94.440445
57.067978	4499.970703
69.068413	233.778259
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82.028534	299.416595
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105.069542	482.115936
107.047668	390.898834
107.086174	219.955505
115.05394	682.156799
117.069054	310.669922
119.084137	267.754425
121.026886	111.877769
121.064438	81.379211
127.054184	301.955719
129.069611	795.44751
131.04837	640.651978
131.085754	467.273712
132.056808	1444.776245
133.101379	271.281097
141.067398	497.975922
143.085587	671.634399
145.064911	1619.869019
145.100006	364.869965
145.415176	37.482327
146.072739	80.480804
147.081253	1081.481567
154.075119	97.993881
155.058243	140.082367
155.085938	381.680847
157.066406	200.178284
157.10228	235.579391
159.044052	480.761536
159.0802	1448.039307
159.118774	222.163788
161.095856	280.938263
163.109543	69.467766
166.077255	114.376724
167.084106	143.825287
168.093536	145.700089
169.106339	103.784409
170.059219	322.826019
172.08812	394.467804
173.09584	1212.076416
173.102646	40.540668
182.094772	80.369347
183.079758	118.569969
183.117615	104.447601
185.097214	159.060043
187.10083	104.037422
187.111099	752.074951
188.070206	2543.308838
188.118896	2546.52417
200.069489	56.681217
200.105255	220.80043
201.079117	676.090759
201.091354	362.094513
201.128754	211.545197
203.102798	115.814621
212.106171	158.560684
213.090897	75.27549
214.086761	274.57666
215.105988	900.220337
216.138535	292.410919
217.121063	126.877357
220.096588	1939.096924
228.100006	280.831299
229.15863	1491.776733
230.082275	19.706211
230.117004	6420.650391
230.131149	128.24498
231.073181	57.742344
243.173248	152.198364
244.133453	3169.771484
244.146561	70.571747
244.182327	4839.543457
244.200668	50.996601
245.140701	6033.788574
258.14859	264.709198
268.172516	89.415695
270.148926	51.085777
272.199921	520.179443
273.181885	146.961838
273.53952	24.782228
276.159241	1200.164062
276.170135	54.886169
285.172333	82.210716
286.179596	11823.557617
286.198639	155.91008
287.211578	36.245575
287.314087	27.130117
301.203949	8856.791016
301.941742	17.726616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225326
PEPMASS=371.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remoxipride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC
INCHI=InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)
INCHIAUX=GUJRSXAPGDDABA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225326
SCANS=13843
24.436337	11.0
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242.964066	1732.0
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293.137665	75.0
311.145691	78.0
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422.790741	11.0
456.385925	11.0
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516.90625	11.0
590.560547	11.0
641.141174	20.0
667.170166	11.0
682.921204	20.0
706.8172	11.0
729.053162	11.0
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754.529846	11.0
775.730103	11.0
820.162781	11.0
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842.642517	11.0
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950.68811	11.0
960.514893	11.0
963.223145	11.0
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988.598877	11.0
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1144.399902	11.0
1146.217773	135.0
1180.253296	11.0
1258.762817	11.0
1286.778564	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225327
PEPMASS=478.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162987 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(C)Oc1cc(C(=O)Nc2cnc(C)cc2)cc(Oc2ncc(C(=O)N3CCC3)nc2)c1
INCHI=InChI=1S/C25H27N5O5/c1-16-5-6-19(12-26-16)29-24(31)18-9-20(34-17(2)15-33-3)11-21(10-18)35-23-14-27-22(13-28-23)25(32)30-7-4-8-30/h5-6,9-14,17H,4,7-8,15H2,1-3H3,(H,29,31)
INCHIAUX=DVHOHMWTRPHNEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225327
SCANS=13844
39.023319	502.694611
39.027081	88.873596
41.039829	817.699341
43.018108	81.567322
43.055054	288.479095
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365.159363	95.157661
370.139771	10529.243164
370.164764	85.810265
372.70578	15.468995
378.115814	170.774994
378.127686	82.808662
393.153809	2833.733398
405.13797	92.706192
406.150757	6849.814941
420.163696	432.773468
421.151245	1563.082642
446.181702	343.305786
450.174225	222.55191
450.184387	100.1959
478.208252	8168.299805
479.737396	14.968151
480.204529	76.035187
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225328
PEPMASS=326.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL103841 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(=NN=C(N)N)c3c(C)ccnc3C2)cc(F)cc1
INCHI=InChI=1S/C18H20FN5/c1-10-3-4-13(19)9-14(10)12-7-15-17(11(2)5-6-22-15)16(8-12)23-24-18(20)21/h3-6,9,12H,7-8H2,1-2H3,(H4,20,21,24)
INCHIAUX=LANOLOBXTHGFCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225328
SCANS=13845
60.056042	528.323303
77.038292	521.894958
79.05381	123.614426
103.054375	1442.543335
103.062119	113.843269
104.04998	311.053436
115.053841	446.866852
121.045486	147.664169
123.060516	7572.059082
130.064209	521.907898
132.067825	721.138
133.046097	98.793518
135.061554	270.3591
142.053253	1140.180298
145.076477	686.718872
156.073395	105.88932
157.076019	1237.93457
226.102692	261.118683
240.120499	339.505402
243.12944	108.822136
247.121246	187.3582
251.097275	186.38681
252.105042	663.496338
265.122894	205.25975
267.129211	6658.265625
284.152618	262.508667
327.175354	129.901733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225329
PEPMASS=286.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129486-32-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1-c1csc(Cc2c(C)[nH]cn2)n1
INCHI=InChI=1S/C15H15N3OS/c1-10-12(17-9-16-10)7-15-18-13(8-20-15)11-5-3-4-6-14(11)19-2/h3-6,8-9H,7H2,1-2H3,(H,16,17)
INCHIAUX=NADMOKMSPBJASV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225329
SCANS=13846
41.039272	152.114136
42.035057	553.201904
44.979904	895.956787
46.995678	254.869003
54.034496	2517.651855
59.990265	167.066147
65.038422	207.933853
68.049774	918.051941
70.996147	153.495453
77.039719	363.874176
79.053352	108.277565
81.044952	1446.313965
89.039345	339.315155
91.054535	4348.031738
93.070282	147.428009
94.053024	357.723724
94.061913	100.544739
95.06057	17269.515625
95.070442	228.802856
96.079689	84.277565
96.839417	78.853432
97.076073	194.766983
103.054482	776.277222
105.03479	91.377434
107.049866	475.282776
107.059731	162.409851
113.017349	114.392998
115.054466	487.967865
118.041573	1527.180664
119.04937	1974.731812
121.01062	841.379089
121.064247	1655.024658
127.031548	179.306107
130.067184	473.944641
131.049225	3351.065186
132.04422	275.813263
132.059036	248.653793
133.010559	566.391724
134.01767	718.230286
137.016617	461.636841
143.037125	176.282745
144.056961	158.919586
145.065018	547.085144
146.060638	651.568115
147.028488	299.832703
148.022095	101.901428
149.006073	1500.023315
150.013397	4541.662109
160.074799	312.98056
163.022278	1839.139404
164.028946	2898.490479
164.040863	52.805443
170.060593	508.15036
171.067566	655.463013
174.034027	185.243851
176.021545	129.985733
176.052277	214.996124
177.024521	1110.692627
177.036591	251.394287
187.020737	330.334656
190.032318	95.26329
191.04184	698.366821
192.047806	2446.286621
204.047943	11158.983398
204.063919	132.801559
206.042267	183.82489
238.097992	213.651123
270.068787	49.343712
271.077545	8002.980957
272.09613	41.55901
273.072662	67.49157
286.100891	10041.720703
287.115173	103.69001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225330
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daporinad [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
INCHIAUX=KPBNHDGDUADAGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225330
SCANS=13847
42.0345	61.441685
44.050007	70.992195
51.023479	271.303406
53.03891	28.143347
55.053864	108.226044
56.049557	320.995605
67.053741	86.542648
69.070236	371.622833
69.079414	39.766056
70.065147	51.695011
77.025391	35.93811
77.038986	12150.814453
77.050201	55.805012
77.761208	12.317379
78.033813	174.583801
78.050446	72.201187
79.036697	22.303211
79.055206	37.63419
80.050621	69.907341
81.070686	50.397449
82.065536	131.535065
82.074516	79.106972
83.072449	58.123009
84.080582	337.257935
91.054588	57.260044
94.065796	55.49181
95.049141	508.752777
98.096909	803.241699
104.049797	7894.375
104.058563	169.210159
104.069275	45.6763
104.885811	39.12455
104.930275	17.419552
104.99781	25.799181
105.023827	109.709091
105.033783	36262.449219
105.045235	481.474823
105.234688	16.125204
105.498367	10.121526
105.601295	19.809002
105.660416	23.283079
105.84343	14.824277
106.066093	158.651047
106.769699	16.188353
106.902817	18.940731
109.100357	72.728722
112.112038	23.576193
131.061829	570.583984
132.030106	36.007023
132.044601	15663.052734
132.055008	166.967957
132.242508	32.90414
133.039841	144.155807
133.056808	39.926395
133.075974	37.916645
133.42308	13.294008
136.112259	241.844864
138.128204	343.423859
140.143707	2636.31543
140.155029	39.650211
140.159943	12.689277
155.153259	92.226997
244.169846	216.665359
253.168564	49.953484
261.196594	3772.698975
270.197174	342.161469
286.19281	230.278702
287.171814	70.348183
287.178741	168.057632
392.233673	657.149353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225331
PEPMASS=414.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daporinad [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cnccc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
INCHI=InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)
INCHIAUX=KPBNHDGDUADAGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225331
SCANS=13848
21.473091	11.0
47.038849	11.0
56.39489	11.0
61.211388	11.0
63.568356	11.0
64.447937	11.0
91.445732	11.0
110.026947	11.0
182.603073	11.0
192.069504	11.0
213.965515	11.0
218.538528	11.0
282.651733	11.0
347.429993	11.0
395.911163	11.0
414.215576	225.059097
414.227081	86.0
416.228363	11.0
470.464264	11.0
670.809998	11.0
706.282837	11.0
1011.065796	11.0
1011.345459	11.0
1190.267456	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225332
PEPMASS=372.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7617621 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(C#N)cc1)C(=O)NC(C(=O)O)C1CCCCC1
INCHI=InChI=1S/C20H25N3O4/c1-13(24)22-17(11-14-7-9-15(12-21)10-8-14)19(25)23-18(20(26)27)16-5-3-2-4-6-16/h7-10,16-18H,2-6,11H2,1H3,(H,22,24)(H,23,25)(H,26,27)
INCHIAUX=FVYLUSZAYQYPSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225332
SCANS=13849
43.018536	81.503784
67.055351	50.412991
95.08577	2447.177734
112.112358	6915.019531
112.12162	60.866188
128.049469	1012.175293
145.076126	5337.267578
145.086136	236.740967
158.117767	587.80658
187.088257	160.459808
335.645996	10.575677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225334
PEPMASS=305.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xyloylsulfamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
INCHI=InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)
INCHIAUX=LFAXYIHYMGEIHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225334
SCANS=13851
23.837868	34.523548
38.011684	53.385998
39.02327	123.232468
44.014435	106.183426
65.038918	6839.82373
65.044136	104.234314
66.033798	187.13945
77.038406	344.905457
79.054764	851.223328
80.04982	1427.210693
91.054832	278.312836
92.049675	13859.621094
92.058754	192.835678
92.064957	108.344894
92.807343	11.62342
93.058693	60.589348
93.220505	22.036995
94.515106	42.665024
103.05307	265.986938
105.070168	2634.742676
107.058876	166.58876
107.085899	581.618469
108.044624	9550.020508
109.052643	90.074112
132.080795	220.406677
133.065186	2645.486816
150.088196	157.109253
150.092712	109.780327
156.011169	2542.48877
156.025742	43.327114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225335
PEPMASS=327.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xyloylsulfamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)cc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1
INCHI=InChI=1S/C15H16N2O3S/c1-10-3-4-12(9-11(10)2)15(18)17-21(19,20)14-7-5-13(16)6-8-14/h3-9H,16H2,1-2H3,(H,17,18)
INCHIAUX=LFAXYIHYMGEIHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225335
SCANS=13852
21.522608	11.0
26.83728	11.0
34.441673	11.0
36.222786	20.0
42.14492	20.0
54.199306	11.0
60.833504	11.0
78.745499	11.0
100.232132	11.0
101.671303	11.0
105.070862	122.0
105.268974	11.0
118.039238	96.0
128.431885	11.0
132.182449	11.0
147.777954	11.0
149.048431	11.0
187.525696	12.0
205.063507	20.0
229.482544	11.0
236.936783	20.0
238.001709	11.0
284.25946	11.0
311.700012	11.0
351.411011	11.0
369.491516	11.0
396.048645	11.0
414.03952	20.0
423.837708	11.0
443.341217	20.0
473.084167	11.0
502.031647	11.0
503.39798	11.0
508.017731	11.0
523.396851	11.0
524.144531	11.0
528.251648	11.0
539.311646	20.0
539.51593	11.0
569.679932	11.0
588.851868	11.0
595.118896	11.0
704.764343	11.0
730.020386	11.0
745.994751	11.0
755.703796	11.0
764.884766	11.0
770.158386	20.0
782.762512	11.0
802.607788	11.0
806.670898	11.0
807.581177	11.0
846.440002	11.0
870.071228	11.0
872.630371	11.0
887.708679	20.0
889.150513	11.0
915.266235	11.0
952.703674	20.0
960.592712	11.0
1001.837891	11.0
1036.898193	11.0
1057.880371	11.0
1059.924683	11.0
1129.001343	11.0
1179.131226	11.0
1201.497192	11.0
1212.12793	11.0
1220.278198	11.0
1251.284668	11.0
1263.983887	11.0
1274.368774	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225336
PEPMASS=335.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL162497 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CC1COc2c(cc(Oc3ccc(F)cc3)cc2)O1
INCHI=InChI=1S/C16H15FN2O5/c17-10-1-3-11(4-2-10)23-12-5-6-14-15(7-12)24-13(9-22-14)8-19(21)16(18)20/h1-7,13,21H,8-9H2,(H2,18,20)
INCHIAUX=YKFHRCWEMNKISZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225336
SCANS=13853
43.018108	88.553322
46.029411	154.303055
56.049385	228.526535
72.045502	77.828651
73.067154	47.014061
74.060982	66.700172
75.023331	31.290115
77.039177	29.345505
78.047623	162.744553
80.026192	38.318275
89.038223	27.215857
91.05294	91.915756
95.028549	152.598816
97.065559	48.39336
104.049942	59.593365
105.034332	41.396938
105.056892	295.404144
107.013306	93.489998
109.028877	107.447861
109.044472	43.253246
111.024254	33.667191
121.00528	18.520348
121.028603	461.54184
121.046425	46.147449
123.043701	46.114918
133.051804	310.57724
136.052414	459.277802
145.064285	39.635227
146.052597	90.770241
147.044708	130.583862
181.07489	65.922729
189.089645	56.895233
190.042526	36.00716
190.068573	41.517525
203.050262	100.110298
217.065964	145.850433
219.04628	124.580376
229.065842	24.508104
230.061081	27.574419
231.045273	127.987953
244.071091	22.496653
244.077438	453.119507
246.069901	499.124695
257.06012	26.141878
258.068359	658.014648
258.087341	12.1701
275.095093	1121.897949
275.101044	62.40641
292.096161	82.339523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225337
PEPMASS=336.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225337
SCANS=13854
39.02401	99.868011
41.039028	191.086899
43.018475	600.677673
43.054958	170.622559
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51.022007	51.291206
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55.018414	269.77121
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65.039032	91.216759
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163.08139	39.433586
165.071213	30.624456
166.077209	53.342201
167.085602	324.947601
169.065903	79.175041
169.07518	56.13728
169.101242	343.151062
170.073273	949.814575
171.086868	108.956993
171.117966	47.200962
172.089325	162.694382
172.098679	47.365826
173.059723	128.703232
173.068893	62.324207
173.095642	193.766006
174.105042	59.375645
175.075577	1233.172485
175.111404	266.04892
175.117157	43.00835
184.089066	96.632004
185.085068	50.468815
185.096024	2939.95459
185.109909	47.999405
186.103882	74.68821
187.075058	1575.190796
187.092484	42.634838
187.099167	37.96312
187.111816	473.024841
188.084412	193.125153
189.091431	349.67099
189.127716	301.326843
199.111588	660.626465
199.118713	56.907509
202.098969	494.397614
217.095978	21.220613
217.122253	23357.785156
217.139618	110.525612
218.043472	26.127371
218.138824	77.753159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225338
PEPMASS=358.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=103D5R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(C)n2cnc3c2cccn3)ccc2c1C=CC(C)(C)O2
INCHI=InChI=1S/C20H21N3O2/c1-13(23-12-22-19-16(23)6-5-11-21-19)14-7-8-17-15(18(14)24-4)9-10-20(2,3)25-17/h5-13H,1-4H3
INCHIAUX=MCVWPJZBARCDLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225338
SCANS=13855
91.054146	94.769653
128.061783	105.152657
147.044678	98.229439
217.123077	925.577942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225339
PEPMASS=326.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bamaquimast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21
INCHI=InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)
INCHIAUX=HNQSZPBGDAJIJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225339
SCANS=13856
28.741272	20.0
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42.226528	11.0
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139.259216	11.0
142.270447	11.0
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178.64325	11.0
187.087479	974.495056
187.10437	11.0
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196.465103	11.0
200.652283	11.0
210.059555	11.0
229.134399	186.0
231.719696	21.0
270.356873	11.0
291.754425	11.0
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633.164673	11.0
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692.294739	11.0
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722.131775	11.0
758.40033	20.0
802.572205	11.0
828.911987	11.0
861.77063	11.0
892.957397	11.0
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950.339417	11.0
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1013.904358	11.0
1015.50531	11.0
1076.803955	11.0
1115.427002	11.0
1161.229614	11.0
1202.043945	12.0
1227.046875	11.0
1272.507935	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225340
PEPMASS=304.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bamaquimast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21
INCHI=InChI=1S/C16H21N3O3/c1-3-10-19-14-9-5-4-7-12(14)18-13(15(19)20)8-6-11-22-16(21)17-2/h4-5,7,9H,3,6,8,10-11H2,1-2H3,(H,17,21)
INCHIAUX=HNQSZPBGDAJIJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225340
SCANS=13857
37.009094	20.016373
39.024155	44.833107
41.039463	153.118301
52.019527	18.582966
53.038906	54.942116
63.023129	37.846325
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77.03923	235.188004
90.033829	917.271423
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102.034782	58.880707
104.049629	484.53598
104.054619	46.611122
107.059586	24.562258
108.374481	24.492151
111.887512	16.720791
115.054581	471.13562
116.04953	32.564304
117.045547	380.008606
117.058258	112.121994
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118.029167	29.426712
118.064095	82.114677
119.03904	26.278982
119.06044	6032.379883
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120.058037	110.058365
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131.625885	10.078539
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159.05545	2931.477539
159.092285	2896.995605
159.11145	32.758686
167.062012	54.636513
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168.069885	232.343704
169.065613	33.889301
169.075958	3147.615967
169.086395	112.306503
170.060806	63.622562
170.074905	77.706238
171.049667	29.595638
171.056107	172.908752
172.0569	16.032042
172.06308	429.48233
185.072067	170.537384
186.076172	59.256943
186.878189	19.185152
187.044235	10.908989
187.06012	19.344723
187.06987	19.183313
187.08696	35353.425781
187.103958	151.908356
187.273651	16.11825
187.482681	14.309387
187.492111	28.506184
187.924393	15.05682
188.108994	11.683293
188.145035	10.23812
188.168777	12.639462
188.224274	27.548599
188.402328	19.309185
188.41716	12.243398
188.773544	15.457106
189.236115	18.149618
229.133713	4035.775635
230.143143	69.481499
231.131927	45.726761
247.144196	89.336464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225341
PEPMASS=332.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107746-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
INCHI=InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3
INCHIAUX=NJTQENWDJVHUOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225341
SCANS=13858
39.02409	133.430298
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188.119675	2736.606934
188.133423	57.364269
196.075638	55.437649
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201.089645	450.885284
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201.122101	233.679703
203.127136	100.523232
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211.152115	85.777504
214.084503	329.254395
215.106949	614.423096
216.13942	499.461151
220.096786	1875.016968
228.102371	385.454834
229.158432	881.897339
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244.132507	2982.47876
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244.20079	40.227356
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245.152649	149.413239
246.132111	69.246918
258.148926	223.496323
258.182587	88.290886
272.201172	373.031891
276.159088	1722.715088
286.180267	10644.356445
286.198822	131.557495
301.203583	8869.439453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225342
PEPMASS=326.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=midazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
INCHIAUX=DDLIGBOFAVUZHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225342
SCANS=13859
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326.106995	93.569519
327.389832	19.370287
327.779419	17.427092
328.115662	35.687374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225343
PEPMASS=406.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adoprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1
INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225343
SCANS=13860
70.06488	347.891144
160.068787	96.238007
164.07016	577.486877
174.056168	98.180809
178.087021	1436.224976
186.073746	270.741699
188.087296	2247.102295
190.08374	71.400368
191.081848	369.697418
219.112747	1584.418091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225344
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loxapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225344
SCANS=13861
39.023716	100.486526
42.033882	1063.09729
55.053917	173.470337
58.06493	2214.647949
65.038544	146.719452
68.049438	176.251465
69.059464	57.267921
70.064407	100.168869
72.080231	113.153801
77.038277	246.840851
82.064568	205.34024
84.080643	2847.29126
85.074699	173.604645
91.054916	136.473984
92.061577	222.104752
99.090965	89.120216
104.048615	285.876587
106.066978	90.87841
118.064713	686.212708
119.073387	303.388885
131.086456	56.315468
154.003326	155.571259
164.049576	1041.79895
166.072037	31.261494
167.073074	192.39566
173.00882	27.588217
173.017365	67.441696
180.072327	46.357368
180.080978	73.299652
192.047134	134.321442
193.052628	3138.605469
193.084686	70.860329
200.027191	565.971985
208.097916	166.784134
209.081329	51.972019
228.021576	1226.692383
230.018326	78.803764
235.087036	255.83493
242.059341	67.576378
244.051819	248.423096
254.037079	88.281113
257.049377	39.388432
271.062805	29235.880859
271.083649	63.967548
272.082764	54.436668
273.036835	21.566227
297.078552	4301.145996
297.093536	52.689804
328.109131	154.385635
328.121216	1425.591675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225345
PEPMASS=359.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fezolinetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1
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INCHIAUX=PPSNFPASKFYPMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225345
SCANS=13862
42.034084	394.555634
54.034737	95.041664
66.034073	29.334091
70.065025	1668.776001
70.075516	28.035521
71.990021	128.333252
74.006142	109.40773
75.022453	133.086853
81.043915	51.55798
95.028954	2011.21521
95.035301	87.871025
98.005737	301.840088
113.039871	355.22525
113.046524	40.786869
121.051193	118.415863
123.023735	11548.955078
123.035301	880.252625
123.060097	29.001051
123.641579	15.712397
123.697052	14.612384
124.033958	60.601284
125.018639	71.033417
126.011642	208.378174
148.06221	152.44545
149.03804	12.119044
153.020706	132.04808
162.079712	11.77804
166.044083	259.780579
166.066513	358.334534
180.032745	50.655491
192.082245	1761.977539
194.050491	333.15509
221.061249	324.780792
286.109863	793.174072
290.075165	47.240807
316.065918	179.045853
359.107544	1725.772583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225346
PEPMASS=443.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOTARIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
INCHI=InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
INCHIAUX=LRMJAFKKJLRDLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225346
SCANS=13863
28.555454	27.77582
56.048424	73.746414
70.064079	36.48975
83.061455	80.092102
91.054329	277.470947
92.057785	70.080956
99.043297	17.325996
99.091393	79.905373
105.034065	580.610413
115.054726	95.325722
121.075302	102.769386
122.083557	31.266911
125.1064	57.588528
128.063721	53.496643
131.085556	66.261215
141.068512	93.99411
147.079346	336.75415
151.054169	444.193878
151.075943	24.490185
151.918793	17.841314
152.049271	26.819626
152.062042	7323.919922
152.076889	55.590099
153.0215	16.638962
153.07164	20.193308
153.130905	11.866638
160.113846	19.281521
165.069946	5837.776855
165.08287	120.665871
165.995499	17.241724
166.093414	59.285248
166.82933	27.14444
167.021133	13.542017
167.053574	15.9367
167.072754	143.049149
167.085434	69548.242188
167.101227	566.548279
167.460785	18.291861
167.469086	34.812229
167.624817	18.051315
167.820831	11.924951
167.918716	16.990225
167.94426	11.059723
167.956406	13.137752
167.993134	14.83197
167.998154	24.231283
168.030914	19.211
168.059738	16.400698
168.147385	18.977438
168.169342	16.755001
168.185562	13.728737
168.283112	11.697536
168.303986	10.157367
168.449768	28.490007
168.743103	14.047889
168.89212	19.774605
169.06279	32.0975
169.08374	40.223274
169.164062	15.992183
169.204193	12.393835
179.060913	18.628468
179.516327	13.389928
191.106354	66.736519
213.139297	447.320007
275.175171	674.575928
275.19693	31.330654
276.193909	33.782101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225347
PEPMASS=454.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=317318-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1
INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225347
SCANS=13864
44.979431	309.650513
70.994614	4155.098145
72.990707	104.153954
85.01049	2293.856934
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112.023552	86.02079
139.020767	455.71521
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165.036591	100.525009
172.037048	928.771606
172.04921	270.020721
183.041046	559.845276
188.052979	7464.022461
188.996948	423.949982
198.03363	512.864563
199.037064	124.257111
215.014984	113.41185
225.073212	104.381836
256.039581	6715.667969
256.056305	72.731323
257.048584	109391.929688
257.06665	3334.022705
257.523438	255.589706
258.034882	70.206314
258.178131	36.649734
259.023071	16.876055
259.718475	23.680525
454.074707	16322.412109
454.099304	139.876831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225348
PEPMASS=325.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitracrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12
INCHI=InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
INCHIAUX=YMVWGSQGCWCDGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225348
SCANS=13865
42.034164	173.136749
43.019379	32.615734
58.064949	10142.654297
59.062401	92.65815
71.072159	195.670776
84.079514	75.125694
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102.09185	250.974838
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179.073242	901.064636
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206.084641	104.966187
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219.080032	143.036423
221.108032	99.773834
224.079559	83.826248
225.066437	3746.641357
232.085175	46.882351
237.10112	44.507584
280.105164	357.53595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225349
PEPMASS=441.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=JDOZJEUDSLGTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225349
SCANS=13866
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55.054234	190.003372
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289.157928	779.788086
295.14801	32.150536
307.166931	376.4841
325.176849	73.744743
405.144379	46.475704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225350
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225350
SCANS=13867
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225.126877	241.292068
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239.143005	94.36438
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263.180145	187.434998
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267.174683	328.33316
269.155212	74.891541
269.1875	291.974762
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279.172333	68.50251
281.192505	134.429901
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297.18576	176.892212
299.200806	55.737328
309.180756	106.213287
309.187042	96.447884
327.195923	232.667236
345.210724	113.890961
363.218384	50.019558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225351
PEPMASS=420.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225351
SCANS=13868
43.018188	25.871748
44.049614	157.611481
55.054092	74.79393
60.044945	37.280285
67.053055	10.926988
68.013687	79.101158
72.080696	39.246342
77.039268	17.364492
80.011757	44.384403
86.060127	118.917168
86.100548	39.502979
97.065056	11.251586
100.075928	23.805435
101.020584	66.826454
107.028168	70.493347
108.043068	35.822922
114.091019	379.143921
120.007935	71.687065
127.035126	6954.030273
127.046585	98.60244
127.05368	33.994286
136.003799	291.842041
138.01947	38.30645
154.012802	31.623829
161.035019	43.081661
163.99736	123.981544
177.029282	257.003632
178.014069	22.903702
194.011703	12.868066
233.093262	57.442535
249.085373	131.341415
277.071045	40.202923
277.081787	6846.025879
277.097687	96.370888
277.102692	41.039204
278.076233	102.002213
279.082245	16.592554
295.086578	31.750172
295.091888	401.057953
377.130341	343.972595
402.128479	34.512501
403.109344	33.187214
420.136749	542.071655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225352
PEPMASS=442.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225352
SCANS=13869
271.068695	71.28476
297.066833	24.891899
299.05658	71.400909
299.065033	991.966553
300.069855	27.316515
315.08136	41.573135
442.102417	32.62785
442.118134	503.648773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225353
PEPMASS=331.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225353
SCANS=13870
39.022503	31.647604
41.038216	92.856361
43.018303	515.706543
43.054359	120.947304
53.038311	47.259235
55.017689	100.777145
55.054031	201.843979
57.033314	38.546375
59.049034	46.56525
67.053513	224.751282
69.06942	210.292709
71.049049	48.699734
77.038506	204.23616
79.05426	784.786316
79.059853	69.549866
81.034554	69.0784
81.069908	694.908447
83.049339	316.450836
85.100601	57.123425
91.053459	291.275818
93.069908	252.378662
95.053337	23.533451
95.085098	389.142059
97.064346	2649.872314
97.072037	72.270569
98.103752	26.72007
99.04406	16.677145
99.080818	55.215393
105.069572	331.53949
107.084595	134.960175
108.056808	15.238225
109.064178	2937.560303
109.074211	63.326481
110.104767	23.607769
111.080208	45.110744
115.130806	16.83827
116.061455	38.651337
117.06942	61.337772
119.085258	162.69223
121.061638	75.494698
121.101494	170.592499
123.080658	535.03833
131.08609	199.379715
133.100662	59.975975
134.103256	106.256554
135.080887	44.448704
135.116547	116.389214
137.096588	33.710472
143.085052	74.337288
145.101379	189.714767
147.116241	27.058004
149.096146	100.950638
157.102356	115.551163
159.115845	137.270325
161.132278	29.197849
163.112839	74.443199
168.090958	33.695774
169.09993	68.684578
171.116272	59.202656
173.132965	45.701412
175.148026	87.336372
177.127686	79.063751
183.117096	40.240997
185.13385	48.068642
187.149582	32.316345
197.133377	38.508221
204.150299	35.60923
205.155853	53.988747
211.148987	81.701164
213.158279	62.00005
213.168396	39.3871
215.142914	61.147102
217.15773	39.668816
231.174866	17.703524
237.16304	72.501396
252.187897	56.736912
253.195267	158.451797
255.173508	41.190903
269.18866	46.621078
271.202545	124.360794
271.207397	37.735016
277.21875	36.525658
295.200073	41.612484
295.207336	57.058617
313.216766	86.834412
331.227386	151.351105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225354
PEPMASS=555.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225354
SCANS=13871
107.084297	100.02092
223.096161	76.100174
251.126892	103.006577
375.13501	101.921272
434.097107	101.170448
434.108337	105.137009
462.099548	47.682327
555.154541	831.435547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225355
PEPMASS=533.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225355
SCANS=13872
51.022961	65.963699
56.049519	524.194458
77.038498	331.302368
83.084831	46.084755
84.044197	4810.475586
84.748749	15.870513
85.027229	249.505219
94.065109	145.527344
95.085495	156.534836
102.054886	2708.423828
105.033119	1705.275024
113.06031	22.066952
117.069435	414.885315
130.049591	80.223549
132.043533	234.193985
133.002106	46.586571
133.028259	56103.261719
133.043167	398.10022
133.200577	36.381416
133.366882	17.318691
133.444199	31.904114
133.749634	13.529049
133.768707	25.01936
133.77861	33.613396
133.861053	30.287954
133.993881	16.806423
145.065002	789.452087
149.005463	569.748047
150.05397	487.488617
150.061234	62.560547
151.020599	132.505783
151.042267	60.135555
188.073608	165.760498
205.097702	78.494431
208.075592	94.647636
216.066101	680.85614
228.102264	54.945107
234.076538	894.777466
235.097824	36.366474
311.073059	564.665222
328.102386	231.850571
329.098541	51.262974
533.353027	18.70911
535.294189	58.407967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225356
PEPMASS=532.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35)
INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225356
SCANS=13873
55.018204	94.990875
57.069973	191.890549
58.994823	104.843346
70.029465	158.420578
86.990166	336.437225
88.040329	247.701172
97.039261	195.400757
100.021713	1035.560547
101.059593	99.451714
109.04541	423.162018
116.034332	886.236511
120.080406	127.101921
124.055504	2368.068848
124.070145	47.096569
125.035011	221.36644
132.080032	224.575653
136.055161	1098.700195
139.001221	390.0
143.045288	432.479065
145.060852	729.54071
158.059158	272.30954
171.040314	316.324615
175.086411	2110.478027
182.043304	412.528809
203.079178	324.721588
221.091965	4689.435059
221.105286	106.93615
228.048813	3309.008301
249.087921	2138.667969
267.059723	3487.710938
268.068176	178.750122
285.057953	110.815987
285.071838	601.358887
311.050964	193.528458
533.368042	44.336903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225357
PEPMASS=554.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35)
INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225357
SCANS=13874
59.049576	67.668266
123.040924	38.014671
123.052177	125.407028
151.073074	35.376389
191.103241	51.907459
209.08194	54.803925
235.128235	57.031414
243.075577	201.641312
250.03241	623.977295
250.04216	34.251492
251.124588	65.138985
271.069763	819.698425
289.0784	627.088684
307.050995	183.129684
307.149689	63.966061
314.111847	1190.671265
314.135162	97.066353
331.231934	54.630337
333.038055	33.645634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225358
PEPMASS=341.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Norethindrone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3
INCHIAUX=IMONTRJLAWHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225358
SCANS=13875
39.022717	183.727982
41.039093	319.027313
43.017876	1940.219849
52.586723	92.370811
53.039204	438.156647
55.053986	989.103821
67.053986	1392.384644
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91.054085	7118.116211
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103.053604	712.870972
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105.069542	5331.318359
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121.064194	203.554443
121.100586	655.366333
123.079544	803.698792
128.06163	2020.480713
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147.080856	433.908356
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152.060776	88.051025
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157.101273	1923.268188
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161.096741	662.23645
163.112366	539.158447
165.070099	842.904175
167.085861	751.655151
169.100037	1565.13208
171.116577	1670.92688
173.095245	167.522095
173.13295	235.967667
175.112686	456.637787
178.076935	84.598633
179.089691	225.419144
181.100098	604.94043
183.078842	108.554436
183.118912	497.954346
185.132278	456.999695
187.110062	114.13942
189.130356	167.306137
193.10202	441.573883
195.117294	467.52063
197.095886	174.746674
197.132065	469.481476
199.112762	233.209137
199.147171	319.455963
206.10704	289.277374
207.116531	619.151611
209.132156	529.093994
211.113312	263.010406
211.149872	390.321564
213.162216	313.500153
219.118286	228.547607
220.122772	271.097015
223.147751	612.670105
225.126434	101.382675
225.164963	138.965881
231.175064	280.6026
234.139069	70.343513
235.147842	350.843689
237.162704	445.657776
239.143417	94.178581
240.183273	92.687035
253.159042	549.889648
257.18924	203.955795
263.177795	160.651443
281.189453	880.769653
299.19989	268.786987
341.208527	205.52388
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225359
PEPMASS=300.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-(4-carboxyphenyl)hexopyranosylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
INCHI=InChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)
INCHIAUX=VXMVXDITZWJXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225359
SCANS=13876
43.029415	113.402885
45.044724	45.425438
53.051308	43.462044
57.042198	64.566566
61.035492	100.515121
69.039207	119.050018
73.034691	93.052704
77.042953	103.412483
81.038834	59.954456
85.031616	259.528534
91.057106	88.318008
94.067436	249.206375
97.030991	68.420967
101.025436	47.732689
105.069839	42.430706
106.066849	82.974937
118.066711	72.0774
120.044807	185.643082
136.073212	39.860748
138.055191	34.83773
148.03862	23.710306
150.054749	107.151344
162.053513	58.607758
180.064911	85.142303
269.016846	17.644697
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225360
PEPMASS=326.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=midazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
INCHIAUX=DDLIGBOFAVUZHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225360
SCANS=13877
42.04578	359.822723
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232.04213	28.686459
243.089966	57.393677
244.031799	3138.501953
248.077347	64.727135
249.083023	1366.255371
249.097229	111.693352
256.084198	60.571892
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257.649017	24.901648
258.04837	900.68634
265.053101	267.627777
271.11499	115.940826
282.048981	85.441185
284.051575	234.315399
284.059906	79.431885
285.058685	2682.560303
285.08255	58.080074
289.054901	166.199188
290.109375	2425.849365
291.116272	12384.554688
291.369049	16.834888
292.141022	48.45269
292.300873	20.589958
297.051422	46.435452
297.059814	82.723465
299.075439	364.541077
306.069305	82.924866
306.081665	443.364838
309.057983	857.738403
309.076752	38.268391
310.055939	59.549839
311.059601	349.865265
325.079529	470.073059
326.08551	18297.226562
326.106781	181.252686
326.227936	23.850368
328.298828	14.299802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225361
PEPMASS=406.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adoprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1
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INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225361
SCANS=13878
20.829796	11.0
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57.041012	11.0
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112.426338	11.0
114.843788	11.0
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178.085953	10018.889648
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178.758347	47.0
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219.111923	2018.356323
219.128296	98.0
219.244553	11.0
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223.403595	11.0
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229.115967	87.0
233.208847	11.0
240.674164	11.0
266.897003	11.0
277.981445	20.0
298.868744	11.0
306.409698	11.0
315.248138	11.0
315.359711	11.0
316.576935	20.0
333.290558	11.0
335.119537	54.0
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406.19342	565.21051
436.515472	11.0
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643.116699	11.0
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689.176819	11.0
744.953186	11.0
754.466064	11.0
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794.023926	11.0
805.715698	11.0
859.312988	11.0
868.379761	20.0
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996.442871	11.0
999.142029	21.0
1030.001709	11.0
1055.750244	11.0
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1131.161133	11.0
1153.160889	11.0
1183.162476	11.0
1209.459717	20.0
1245.697266	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225362
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loxapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225362
SCANS=13879
42.046177	1395.177979
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228.021194	1320.407349
228.030228	42.608589
230.040985	70.488113
234.336365	30.004389
235.088516	202.070068
235.099014	43.095703
242.058731	62.6124
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245.046387	27.463856
245.066467	73.006645
254.038422	47.634262
257.047028	100.858261
258.052521	82.176208
270.230621	16.877892
270.85791	30.288099
271.063019	29128.326172
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272.511536	21.729996
272.706055	12.42887
273.072113	231.159729
273.35025	13.975683
282.059113	61.954311
285.087372	57.926754
286.084045	39.341637
296.093506	25.258926
297.078857	4219.731934
297.120605	35.358215
328.11972	1276.203613
330.132568	12.44365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225363
PEPMASS=359.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fezolinetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1
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INCHIAUX=PPSNFPASKFYPMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225363
SCANS=13880
39.037037	115.023727
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318.07782	56.531288
319.084198	47.011852
359.108246	2736.478516
359.134857	23.551035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225364
PEPMASS=443.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOTARIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
INCHI=InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
INCHIAUX=LRMJAFKKJLRDLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225364
SCANS=13881
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213.13797	360.008514
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275.174713	904.535522
443.271637	92.272224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225365
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=317318-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1
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INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225365
SCANS=13882
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397.071289	79.272827
454.074463	16685.041016
454.146149	60.635353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225366
PEPMASS=325.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitracrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12
INCHI=InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
INCHIAUX=YMVWGSQGCWCDGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225366
SCANS=13883
42.045795	181.116013
58.072655	7443.955566
58.079357	82.722534
58.084118	71.552406
58.72982	10.103045
71.077896	77.373459
72.085739	170.551071
86.099335	3266.781738
86.109444	54.031063
86.725014	17.141642
102.093246	238.355209
123.084206	37.01746
167.071152	212.400101
179.072922	946.212097
194.083786	1266.918213
206.08548	53.505478
206.099442	202.501312
207.077408	93.841385
207.091721	107.368004
219.076492	143.590027
221.107895	189.235809
224.082993	32.597931
225.065567	3049.15332
225.082062	35.182747
246.098969	55.2589
280.114838	214.664688
325.168304	74.603081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225367
PEPMASS=441.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=JDOZJEUDSLGTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225367
SCANS=13884
25.533417	11.0
41.989731	11.0
42.864983	11.0
55.0103	11.0
58.564194	11.0
63.509308	11.0
89.619141	11.0
91.058029	96.0
94.708473	11.0
97.065903	108.0
102.663406	11.0
121.065605	151.0
123.078445	133.0
127.008728	123.0
127.558014	11.0
137.056961	116.0
138.563278	11.0
140.068527	121.0
145.064041	75.0
171.081436	125.0
173.09436	102.0
179.458282	11.0
188.067673	11.0
209.097397	72.0
221.099609	65.0
222.165833	11.0
229.244354	11.0
239.142044	302.0
248.116074	129.0
248.237305	12.0
262.01358	11.0
275.137085	98.0
277.123199	71.0
279.137482	83.0
279.168945	90.0
283.666443	11.0
290.157593	81.0
311.184357	71.0
319.669556	11.0
329.322632	20.0
335.289215	11.0
361.122375	63.0
361.444794	11.0
362.158783	82.0
370.180084	11.0
394.761841	11.0
406.214996	11.0
433.331757	11.0
444.691345	11.0
459.599091	11.0
463.472595	11.0
521.802734	11.0
523.986328	11.0
669.08844	11.0
694.895264	11.0
745.810852	20.0
818.69696	11.0
836.063843	11.0
898.312195	11.0
908.793823	11.0
925.78656	11.0
927.431335	11.0
966.035706	12.0
986.018005	11.0
989.829468	11.0
1020.264954	11.0
1060.758057	11.0
1129.302124	11.0
1154.420166	11.0
1290.765015	11.0
1290.945679	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225368
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225368
SCANS=13885
43.029358	256.578766
55.024895	89.85334
55.028492	68.781372
55.063042	245.197021
57.041744	83.995491
67.060287	305.568573
69.075821	269.751984
71.055191	143.306076
77.04287	310.905823
79.057938	521.921265
81.073593	784.15564
83.052406	625.548523
85.068283	89.930153
91.056755	1084.669189
93.072792	715.973999
95.051338	58.637589
95.088882	578.585266
97.067177	1042.234253
99.046623	89.428345
103.055229	46.180626
105.071449	924.520203
107.050949	140.78418
107.08654	569.909241
109.066147	849.264648
109.07502	67.154709
117.070236	585.66156
119.087067	849.659668
120.058533	56.667171
121.065666	2937.010254
121.078484	69.140968
121.100586	73.435966
123.081078	939.071594
128.062073	146.242233
129.070221	356.156189
131.085312	1150.234741
133.063965	109.122681
134.106812	138.015701
135.08017	364.074829
135.119843	15.55718
137.095856	200.226624
141.070404	253.818253
143.085388	724.659424
144.094864	46.496113
145.062866	36.947628
145.101105	878.411743
147.079788	141.763474
147.116974	531.070129
149.096191	133.682129
151.074448	92.823151
153.070618	33.651814
154.072632	99.281898
155.086929	249.781418
157.100372	252.623886
159.081924	262.64978
159.117233	417.445435
161.097626	320.483643
161.133591	58.891693
163.110977	427.452087
167.085541	93.44503
169.101303	286.502563
171.080948	85.856049
171.11879	119.739594
173.096222	215.111069
173.124283	26.553137
173.132355	186.49881
175.111481	353.323395
178.077332	65.230354
180.094833	52.842167
183.11731	239.600388
185.096008	153.271286
185.1306	156.959427
187.111389	160.948792
189.087921	137.679703
193.098373	154.81601
193.121857	65.258003
195.115982	107.768166
199.113083	50.772999
199.149216	23.247549
201.126373	282.574127
205.122269	76.549736
209.133575	197.218887
211.111832	153.593414
211.146484	206.731552
213.127029	320.159546
223.149155	116.071625
225.126266	244.232758
225.166687	88.904831
227.141708	74.167458
232.14151	123.158768
236.115219	78.979401
239.139771	121.861694
241.160172	418.311401
243.173065	144.137299
249.16539	44.330753
251.13945	69.042923
265.15921	59.448784
267.136658	96.657959
267.167023	92.705284
267.175385	471.642212
269.153412	133.837875
271.1698	79.164398
279.174744	112.770332
281.189941	121.488884
309.190765	121.155769
315.197968	47.164806
327.195953	251.517685
345.205627	47.702785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225369
PEPMASS=442.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225369
SCANS=13886
271.067963	88.055122
299.052795	90.961433
299.063232	783.85437
442.119476	523.368774
442.139893	78.193047
443.129456	18.002758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225370
PEPMASS=420.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225370
SCANS=13887
44.060955	117.046471
55.062965	32.46772
60.052433	71.967064
70.070473	18.270119
80.020042	57.52425
86.063087	241.055054
101.021355	37.482464
114.092102	499.216431
120.007576	130.59082
127.035965	8353.382812
127.06028	13.659466
127.837112	21.753269
136.003021	523.065002
136.012344	87.574776
164.353851	24.016668
177.0298	504.384644
183.010391	29.938543
249.08226	74.210365
249.089462	109.085442
277.08194	7937.00293
278.079102	97.291435
295.092163	690.331787
377.130707	363.509033
382.13269	16.149067
402.128632	52.899357
402.133972	40.000004
420.137817	654.212463
436.530396	11.248342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225371
PEPMASS=331.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225371
SCANS=13888
39.036285	27.779188
41.051582	59.422558
43.030136	758.825989
43.066505	93.573647
53.047073	121.350075
55.026039	66.980995
55.062614	168.62941
57.042637	25.416594
66.052521	50.455051
67.059875	377.886169
69.039398	53.576591
69.075317	280.229065
69.726089	11.044907
77.042892	130.555023
79.058609	1077.637085
79.062958	12.536086
81.036476	54.977757
81.073532	985.108276
83.052917	307.735626
83.059746	41.178604
87.048958	43.902817
91.057182	419.707306
93.07238	476.371582
95.050735	102.706619
95.087547	307.07312
97.067009	3544.505127
97.076477	29.827833
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105.071274	407.19632
107.086945	231.990646
109.066238	4022.615234
109.071587	64.794952
109.07943	77.918182
109.104004	69.157646
111.080734	50.993954
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117.070724	55.63203
119.085793	332.039948
121.103058	53.254704
123.080925	741.997375
125.09787	30.466389
128.062271	46.015106
130.079163	89.464638
131.08609	179.873108
133.101471	143.905228
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149.095383	18.09712
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157.097916	16.453066
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171.117615	85.174461
173.132584	137.872284
175.110077	95.692703
175.149353	208.849411
177.127502	54.846992
183.117126	52.457737
185.116501	18.559944
185.130356	134.398361
187.149109	33.322071
189.124557	12.639028
193.124054	30.470993
195.116226	37.857693
197.132721	179.133011
199.14798	148.819046
203.14241	43.695126
205.159348	45.599514
210.132492	47.886021
211.113358	32.12484
213.130173	45.214928
213.162994	54.55756
217.15683	64.788109
225.16188	44.070667
229.160309	28.278854
237.164673	89.496643
251.181992	78.355316
253.161118	34.852341
253.196213	232.906235
256.178833	25.260408
269.188873	52.24268
271.204041	183.419601
277.195862	43.680458
287.201691	16.717953
289.217468	57.170277
295.206207	121.038277
313.206512	55.030121
313.216003	153.199173
331.227173	55.382133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225372
PEPMASS=533.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225372
SCANS=13889
57.668858	10.859
84.047897	3542.02417
85.032753	556.324158
97.064575	76.776947
133.028992	59900.054688
213.093018	10.859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225373
PEPMASS=555.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225373
SCANS=13890
43.030746	68.576187
87.048431	62.628284
97.066826	67.856659
111.117966	21.756279
123.041855	122.360886
167.064514	52.39006
170.056335	136.277298
302.081268	41.026115
303.108551	49.37907
332.072968	274.392609
351.066528	127.885201
375.130188	389.535919
389.147583	65.03196
434.102325	696.712036
462.09903	529.832581
537.144714	101.658333
555.130615	38.359905
555.156372	3989.173096
555.182861	129.431152
557.156921	268.817963
1261.426758	11.017464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225374
PEPMASS=532.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35)
INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225374
SCANS=13891
21.709309	20.0
35.483227	112.0
57.074223	78.0
59.002392	227.0
60.0527	138.0
67.047302	105.0
68.691475	20.0
69.049843	92.0
70.034508	473.0
72.47744	167.0
74.66613	99.0
81.049774	130.0
84.292259	84.0
86.993866	177.0
88.042351	581.0
95.084816	101.0
96.010475	94.0
97.041145	206.0
98.008911	105.0
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223.154831	23.0
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268.150635	57.0
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285.070129	514.0
288.423889	43.0
311.048615	200.0
450.739655	47.0
515.297058	76.0
531.330688	88.0
533.383118	87.0
534.282776	69.0
565.325134	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225375
PEPMASS=554.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
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INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225375
SCANS=13892
43.029709	192.433624
69.075935	78.574173
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214.047028	72.471657
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239.122726	68.573502
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250.029953	744.744629
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271.068329	727.9198
289.078796	858.145325
307.052429	351.655914
308.314484	11.565569
309.128662	116.429367
314.100739	118.900826
314.111176	1966.036987
395.205811	112.161484
465.246063	23.534063
496.294403	31.145037
498.111633	1511.077637
553.299866	68.199776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225376
PEPMASS=341.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Norethindrone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3
INCHIAUX=IMONTRJLAWHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225376
SCANS=13893
39.036419	262.073273
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43.066341	173.187103
53.047226	576.225708
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55.062405	1466.571411
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103.055374	885.517639
105.071846	6525.166992
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117.071022	4159.478027
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191.085373	79.702568
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197.132828	325.707397
199.111206	376.923767
199.146255	294.92453
207.115692	548.958496
210.141312	167.635559
211.113602	310.04364
211.147629	310.537323
213.1297	56.887474
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215.14183	65.370697
221.131073	963.33667
222.132477	84.268852
223.148575	1078.998047
225.127045	300.915192
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231.174347	280.067352
233.132095	83.260361
235.147095	418.409088
237.161377	174.703445
239.145172	156.555161
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241.154724	231.109451
248.157043	170.629745
251.145416	113.188416
253.157822	403.651154
255.17514	194.850845
257.18924	244.149933
263.176941	743.353088
266.166107	119.334061
282.197144	273.334015
297.186279	80.408203
299.202606	384.220215
341.213501	392.180481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225377
PEPMASS=326.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=midazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc2CN=C(c3ccccc3F)c3c(ccc(Cl)c3)-n21
INCHI=InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
INCHIAUX=DDLIGBOFAVUZHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225377
SCANS=13894
42.039543	392.003845
51.027191	111.471672
54.038025	239.188126
68.052536	141.859009
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101.039886	468.519379
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166.022659	96.270226
169.044708	38.537289
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196.068146	378.793701
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291.116455	14945.957031
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299.075745	280.092529
306.076874	308.851593
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311.0625	154.983398
325.076508	420.595245
326.040192	75.110382
326.085419	21860.982422
326.107208	75.66922
328.092743	101.73056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225378
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adoprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(-c2cncc(CN3CCN(c4c5OCCOc5ccc4)CC3)c2)cc1
INCHI=InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
INCHIAUX=IUVSEUFHPNITEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225378
SCANS=13895
78.036209	83.792938
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186.07193	298.781586
188.087219	2844.261475
219.112671	1651.568604
233.129761	62.249763
241.120911	38.928749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225379
PEPMASS=328.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loxapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Oc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
INCHIAUX=XJGVXQDUIWGIRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225379
SCANS=13896
42.039597	1350.003662
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328.111145	38.547714
328.121277	1351.284912
328.143738	31.714846
329.118774	30.98999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225380
PEPMASS=359.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fezolinetant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(-c2nnc3C(C)N(C(=O)c4ccc(F)cc4)CCn23)n1
INCHI=InChI=1S/C16H15FN6OS/c1-9-13-19-20-14(15-18-10(2)21-25-15)23(13)8-7-22(9)16(24)11-3-5-12(17)6-4-11/h3-6,9H,7-8H2,1-2H3
INCHIAUX=PPSNFPASKFYPMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225380
SCANS=13897
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344.084045	98.197029
359.108948	1695.008423
359.128479	61.619068
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225381
PEPMASS=443.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOTARIZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(c2ccccc2)N2CCN(CCCC3(c4ccccc4)OCCO3)CC2)cc1
INCHI=InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2
INCHIAUX=LRMJAFKKJLRDLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225381
SCANS=13898
60.008396	16.340372
77.040215	72.694046
84.068069	55.511017
91.05555	386.696533
99.092247	84.485901
99.397766	10.854459
105.034027	631.893494
108.083115	17.502045
115.055832	53.075634
128.062515	115.937149
141.069672	203.647781
147.081558	186.063858
148.08139	58.18877
151.054626	236.05217
152.061783	6097.418945
152.070892	127.320663
152.075394	48.561413
153.076035	25.777407
156.080551	75.972023
160.110367	55.00919
165.069519	5400.536133
165.089798	64.211006
166.095078	75.88343
166.6203	12.852262
167.010574	19.41263
167.027939	46.887085
167.048233	12.532446
167.059082	104.679794
167.085251	66124.398438
167.101059	446.754761
167.164612	12.671298
167.20932	11.145855
167.461441	37.869167
167.470306	36.408012
167.690308	23.560961
167.770737	24.292635
167.786545	16.733704
167.807434	26.419664
168.062408	15.186804
168.152725	21.477333
168.228546	12.631746
168.252121	10.70577
168.272186	16.398928
168.402649	23.727842
168.707397	23.379545
168.911758	10.906728
169.098633	35.366711
169.221085	10.516016
179.060471	98.933487
191.10405	166.927856
213.137726	338.302643
213.143524	24.667427
275.175903	858.474976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225382
PEPMASS=454.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=317318-70-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)O)ccc(SCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)c1
INCHI=InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
INCHIAUX=YDBLKRPLXZNVNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225382
SCANS=13899
44.98502	163.334534
70.997139	4782.879883
85.011345	1975.014404
85.018456	88.901825
86.019455	2394.561279
88.015366	84.992729
139.022217	187.309097
147.026917	914.858215
165.037827	115.472725
172.036423	502.632721
183.040329	549.715942
188.053085	5487.700195
188.069077	36.890911
188.999603	358.95639
190.047882	164.578201
196.014557	71.167282
198.033722	288.480011
199.059128	87.280006
211.04216	218.567291
237.040497	49.119999
256.040375	6730.791504
256.06015	32.880001
256.799011	57.589085
256.974792	32.723633
256.987396	42.52364
257.048615	100386.117188
257.067932	2446.307617
257.386932	16.367271
257.513275	96.539795
257.525055	112.332947
258.023224	33.363636
258.039886	212.090927
258.080414	52.727268
258.164276	69.094681
258.230774	11.250909
258.2742	36.218178
258.364807	52.738178
258.528046	29.130911
258.701233	24.483633
259.043701	1924.250122
260.35202	40.389091
454.035889	17.629091
454.075317	15598.801758
454.098389	152.665466
455.100861	136.159988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225383
PEPMASS=325.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nitracrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCNc1c2c([N+](=O)[O-])cccc2nc2ccccc12
INCHI=InChI=1S/C18H20N4O2/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20)
INCHIAUX=YMVWGSQGCWCDGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225383
SCANS=13900
25.21463	47.107227
56.052147	133.915268
58.068382	7949.750488
58.07753	65.618614
67.055969	59.805786
71.076401	224.096039
84.081894	130.039841
86.09771	5167.079102
86.110199	45.680229
87.10627	58.086239
102.092064	219.626328
179.072281	924.229919
194.083817	1797.339966
194.095825	112.261871
206.0961	716.57373
207.078949	339.227051
207.088425	180.774704
221.108505	244.811783
221.120071	50.16296
224.082123	120.259026
225.065399	2732.218262
232.086563	93.877274
246.103027	44.575459
280.108002	599.978088
325.164581	52.142998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225384
PEPMASS=441.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)
INCHIAUX=JDOZJEUDSLGTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225384
SCANS=13901
43.022919	111.893784
55.057972	147.490936
69.03566	110.754532
78.883698	35.463943
79.055748	204.329666
81.071533	62.139252
81.082008	72.995026
91.05584	503.83374
93.070892	269.325745
95.04866	178.815628
95.085472	88.854706
97.064461	217.993958
98.985733	493.662537
105.070778	469.711548
107.085915	125.239433
109.066154	136.542099
117.069771	166.531082
119.086105	578.664307
121.065048	1939.674927
123.117966	110.42984
125.058472	96.357727
128.062836	103.145294
131.084183	306.709412
133.064896	271.979034
133.099487	185.235519
135.080429	663.662537
145.099823	263.551056
147.080566	2772.416748
151.074036	87.301598
153.070343	134.888809
155.086075	159.536057
159.079803	285.157379
161.096741	309.130371
163.073563	102.301598
171.080444	1544.381958
173.095917	1322.614746
184.086731	83.173355
187.112015	205.436951
197.097473	265.262512
208.087769	126.196449
209.096848	281.8508
211.113327	130.267487
221.096497	221.430908
223.111496	501.469055
227.144226	161.703369
237.127808	503.854828
239.143143	1155.802979
247.106476	202.167313
249.127716	151.623871
251.142883	200.481003
260.119476	75.301598
263.14325	206.949905
265.158691	433.91687
266.12796	118.626289
274.135529	408.901947
274.858459	10.407815
279.13858	90.642273
280.179138	55.921848
283.16684	201.855774
289.160309	675.926636
307.167053	282.402832
307.17688	88.066071
423.161011	55.598225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225385
PEPMASS=363.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO
INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3
INCHIAUX=JYGXADMDTFJGBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225385
SCANS=13902
43.02343	490.537872
53.043945	136.334061
55.023537	112.23983
55.057747	149.182358
57.036808	289.45813
67.05677	277.959564
69.036194	153.846008
69.072556	286.345154
77.04055	472.195007
79.056	773.435669
81.071236	435.761017
83.051376	372.819214
91.054947	1204.338013
93.070618	850.460449
95.085457	278.443665
97.065529	1509.075195
105.069984	1249.238403
107.04924	242.468582
107.086128	542.637146
109.065216	1310.245972
109.732185	12.632021
111.044693	112.119904
111.081589	79.348747
115.054382	347.978027
117.071274	416.660522
119.085289	1043.903809
121.065063	3974.708008
121.101814	113.11731
123.080719	1077.064087
128.062515	281.554535
129.069336	429.759491
131.085495	883.631592
133.062439	49.465076
133.10112	289.325928
135.080215	139.495529
135.118134	155.064621
137.060318	104.461685
137.095703	130.38736
141.069168	192.207016
143.085037	523.936096
145.06488	159.487534
145.100967	708.444519
146.731079	45.446056
147.082657	161.735504
147.116501	1288.479736
153.068237	80.975319
155.086411	167.278885
157.062546	93.470871
157.100037	248.553543
159.080429	227.587845
159.117615	483.47113
161.096451	400.844299
163.073456	78.174332
163.110916	312.843201
166.076431	52.497936
167.086685	88.670052
169.101517	299.564636
171.118332	86.790901
173.094925	74.338844
173.132889	208.917923
175.111206	117.167313
177.089584	86.196251
181.105011	87.825897
183.117676	260.255219
185.094299	226.056839
185.133835	233.520905
187.111893	242.339859
189.127792	181.120651
195.116669	225.212387
197.131454	122.126564
199.112213	162.941727
199.144928	93.499245
201.124481	91.85984
201.167007	37.890461
203.104721	65.604591
209.132797	116.737663
213.128021	135.305771
215.146271	102.961502
222.133133	53.423294
223.148712	92.286888
225.12886	247.738953
233.131119	43.132404
235.147461	82.279137
237.16626	82.717682
239.142639	268.147919
241.156815	323.453827
241.191696	21.131617
243.174789	161.094955
249.165009	163.530914
251.181274	113.165405
253.159546	157.146561
259.17215	58.579025
267.177979	203.658691
268.172455	90.962967
268.183746	235.147446
279.17572	59.506939
281.194031	142.428986
285.18689	68.745636
291.174927	153.596985
297.185211	146.522507
309.177399	192.457687
309.187286	444.325775
312.170746	42.449642
316.198212	84.470062
327.195343	304.742065
328.203064	100.23217
345.201111	88.046967
363.217499	63.487934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225386
PEPMASS=442.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225386
SCANS=13903
271.07019	150.319016
271.082886	15.876223
299.064209	646.160828
442.118011	480.214722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225387
PEPMASS=420.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dolutegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)
INCHIAUX=RHWKPHLQXYSBKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225387
SCANS=13904
44.055035	127.932411
55.057644	69.999519
60.04948	37.190525
86.061363	219.421051
94.029945	45.868607
95.642548	10.708426
101.020584	89.246704
107.028099	57.996044
113.08255	40.287067
114.090813	523.241638
115.571236	16.740606
120.008102	138.636566
122.024208	100.004684
123.019012	58.679726
127.035362	8572.476562
127.042046	63.985054
127.050278	94.318748
136.003189	573.372742
163.997635	229.437454
164.540588	38.492386
177.026657	150.020081
195.039093	52.352066
205.026093	41.490288
221.086349	54.332088
249.087173	112.558418
277.06955	45.213676
277.081573	8992.197266
277.096771	119.095879
278.081665	275.554047
278.105347	18.713568
295.092072	448.428741
295.110168	21.598415
377.128784	396.458862
420.136047	847.657715
420.153748	42.640736
420.700775	17.407257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225388
PEPMASS=331.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3
INCHIAUX=DBPWSSGDRRHUNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225388
SCANS=13905
28.882696	27.227692
39.029449	88.235779
41.043655	173.953262
43.023018	870.429626
43.026802	55.410423
55.021362	59.020546
55.057934	278.484283
59.051975	101.250671
67.056946	347.405151
69.036194	121.692909
69.072533	212.030991
77.040222	255.265228
79.055763	742.020203
79.064835	58.493557
81.036186	39.69503
81.063889	13.996711
81.071373	1003.913086
81.076508	89.033234
81.085258	32.308018
83.050034	383.663544
83.237167	11.040065
91.055	533.534363
93.070518	538.868408
95.044617	88.23748
95.051689	105.15271
95.08696	356.462494
97.065178	4965.705078
97.102028	47.094208
97.829529	10.860524
98.932617	15.976019
105.043755	46.408287
105.07045	607.61554
107.08519	413.398438
109.065033	5027.22998
109.075623	82.567848
109.101837	76.424103
111.081726	118.927162
117.070175	230.227829
119.085663	381.756927
121.064804	174.856979
121.101959	149.933472
123.080566	952.710388
130.075134	37.536007
131.081711	69.22583
131.086197	169.392792
133.101608	251.050186
135.116577	63.457787
137.095825	73.474251
139.109451	51.57523
143.086624	218.602905
145.101685	277.459015
147.082474	19.780035
147.116638	284.488068
155.087006	129.356903
157.100693	205.321594
159.118027	203.399963
163.112045	246.977127
169.100677	66.763573
171.105209	51.094532
171.116699	297.368164
173.098007	33.841824
173.13028	117.44619
175.112289	48.700237
175.143173	15.41657
177.127182	178.906174
181.10054	81.393745
183.113983	20.098114
183.119522	48.660992
187.112122	25.700075
187.146484	129.490463
191.111694	30.506023
197.134293	154.673203
199.148727	170.604568
205.159164	188.481018
209.13501	65.848106
211.147781	42.51944
225.161713	47.040039
231.171906	60.417149
237.161438	139.098099
251.181442	46.994045
253.195663	204.247604
270.201019	12.368355
271.205292	212.975174
289.218964	68.150909
295.208344	121.38987
313.214813	121.151329
331.227905	238.189423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225389
PEPMASS=533.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225389
SCANS=13906
56.05291	374.02655
77.040718	560.337891
84.045479	5674.088867
84.056938	108.74826
85.030045	162.515137
94.066078	193.747025
102.055145	3402.034424
105.033951	2005.7323
117.0718	209.944443
130.049561	113.925346
132.042603	380.45163
132.986298	134.442963
133.028488	59824.292969
133.369446	55.660717
133.733612	35.562004
133.80809	22.072172
133.988007	26.220238
134.152542	34.707588
145.065567	690.22522
149.006119	646.432556
150.055527	390.309784
188.070602	271.931549
216.066025	490.392883
234.075928	727.090759
311.07312	724.926697
328.100159	290.514771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225390
PEPMASS=555.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160887 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC(NC(=O)C(CSC1OC(=O)c2ccccc21)Cc1ccccc1)C(=O)Nc1ccccc1
INCHI=InChI=1S/C29H28N2O6S/c32-25(33)16-15-24(27(35)30-21-11-5-2-6-12-21)31-26(34)20(17-19-9-3-1-4-10-19)18-38-29-23-14-8-7-13-22(23)28(36)37-29/h1-14,20,24,29H,15-18H2,(H,30,35)(H,31,34)(H,32,33)
INCHIAUX=UCKIGKLABZRMHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225390
SCANS=13907
97.065445	59.08659
123.041687	139.011459
137.055939	65.707642
163.073669	65.557655
229.071274	88.412224
235.130325	56.998692
332.072601	357.574554
363.104187	69.215073
375.130493	453.351837
462.097321	183.547638
462.105835	102.727211
493.278625	61.461876
537.146912	53.508053
555.157837	3014.2229
555.201233	49.009621
555.436218	38.175381
557.155518	104.906128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225391
PEPMASS=554.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35)
INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225391
SCANS=13908
38.965137	29.995331
57.036522	49.530388
83.05069	105.792412
98.022141	299.380493
109.065643	72.663322
111.04258	75.693779
123.041557	99.17881
123.05397	191.96904
123.079903	89.262825
137.096405	55.924362
150.071884	116.612976
181.082565	120.509689
181.089325	56.798386
182.042831	73.014099
183.063553	53.003307
243.0746	211.81575
250.030029	532.134277
271.066528	512.50293
289.07901	621.645752
307.053467	221.287979
314.110901	1500.599976
420.131592	105.398064
498.110504	1289.0802
553.256104	41.758518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225392
PEPMASS=532.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aseripide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1cc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CSC2c2ccccc2F)ccc1
INCHI=InChI=1S/C26H30FN3O6S/c1-15(23(32)33)16-8-7-9-17(12-16)29-25(35)28-13-21(31)30-20(24(34)36-26(2,3)4)14-37-22(30)18-10-5-6-11-19(18)27/h5-12,15,20,22H,13-14H2,1-4H3,(H,32,33)(H2,28,29,35)
INCHIAUX=IPIGNHDAVWQEDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225392
SCANS=13909
56.015255	123.067207
59.98457	14.186559
70.03054	283.418488
76.023422	136.526733
86.990776	89.028801
88.040123	353.316711
97.044991	103.842247
97.101624	111.903992
100.022797	1092.102905
105.001328	316.252441
107.085945	77.067207
109.046227	282.469116
116.034859	1485.860229
123.083076	115.77504
124.056389	2543.035645
124.066109	137.775085
124.496742	10.803841
125.03434	549.805176
136.055084	1306.101074
139.000366	102.990402
143.043442	137.92038
145.061203	1438.365845
158.060455	492.153625
166.084976	217.401917
171.040482	854.78479
175.086517	2565.530762
176.070602	90.990402
182.04303	265.592621
203.080048	242.902664
204.066696	99.048004
221.091507	5431.673828
221.105331	154.932785
228.048828	4266.125977
249.088486	1427.397461
267.05954	3386.729248
285.07193	477.263519
533.365479	55.980797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225393
PEPMASS=341.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Norethindrone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3
INCHIAUX=IMONTRJLAWHYGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225393
SCANS=13910
41.044472	93.273743
43.023216	2810.629883
43.029461	68.643959
53.042053	409.97464
55.021076	688.7323
55.057953	1737.712769
57.073296	86.900513
65.041298	615.37323
67.056587	2050.982666
67.065643	223.557144
69.072266	223.596909
77.040001	3243.553711
79.055771	4852.738281
79.061264	108.120636
81.033867	261.940369
81.071213	4236.619629
83.050362	6322.943848
91.054993	9406.996094
91.067276	172.662659
93.070824	2612.089355
95.049599	361.970764
95.086533	1095.739502
97.065132	390.807678
102.043571	86.68586
103.054718	888.835388
105.069954	5568.272461
107.049477	2976.531738
107.085594	1186.876709
109.06517	10678.496094
109.103897	442.56015
111.081688	222.05307
115.054596	2935.38501
115.068634	35.253544
117.07003	4372.475098
119.085785	3940.740967
121.065445	390.496124
121.100861	493.662659
123.081017	505.264008
127.052475	140.080795
128.061951	2793.218262
129.069916	3614.73877
131.084991	3371.788818
131.095718	128.059082
133.064606	945.804932
133.101212	930.660339
135.079758	908.896912
135.116486	286.260834
137.095688	190.004517
141.069458	1849.290649
143.085129	3257.037109
144.107178	97.646973
145.062378	184.779327
145.101273	2322.067139
145.120316	60.037388
147.081177	369.897308
147.116913	654.690369
149.095886	895.358154
153.069077	293.226166
155.085037	1146.860107
157.064499	299.710571
157.101761	1393.962524
159.080643	533.438354
159.11673	1259.058105
161.095139	733.251404
163.111954	763.184692
165.070312	130.449509
167.085556	458.193024
169.10173	1222.330078
171.08284	128.886337
171.117218	2315.945312
173.094421	412.480865
173.131104	306.350006
175.113388	248.771317
179.086594	457.725067
181.100342	902.811707
182.108139	98.390419
182.11702	122.608078
183.079605	182.006027
183.115967	1227.247192
185.096466	164.331329
185.131912	803.940125
187.113266	267.477234
187.148697	112.430809
189.127304	460.260193
191.084808	160.760635
193.101944	306.134552
195.11554	532.737
197.131546	262.056091
199.110626	249.114777
199.149017	538.76001
201.127029	263.747955
205.102234	142.788361
207.115479	538.524292
209.131393	466.973389
211.114075	493.512238
211.147354	603.513123
213.12822	182.673187
215.144348	78.079285
220.123657	154.765152
221.130386	757.31958
223.148422	983.16571
225.124176	224.626282
231.173431	262.041901
235.147324	307.985016
237.164841	438.714539
239.142441	214.152557
239.178894	300.715088
239.18779	99.883324
241.153122	72.489899
247.147278	93.412117
248.156113	198.936401
253.159058	361.213135
255.173386	167.718735
257.188965	264.510101
263.177765	627.765808
266.166168	176.527283
281.189972	721.099182
299.200348	627.468811
341.210327	230.981308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225394
PEPMASS=477.392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Protopanaxatriol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C
INCHI=InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3
INCHIAUX=SHCBCKBYTHZQGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225394
SCANS=13911
23.520201	11.0
24.374352	11.0
24.938673	11.0
27.830786	11.0
33.094231	11.0
54.717091	11.0
55.575378	11.0
69.309174	11.0
73.885147	11.0
84.048126	91.0
91.053337	107.0
94.322189	11.0
97.019623	11.0
105.07756	107.0
107.563332	11.0
108.379303	11.0
112.652069	11.0
131.331345	11.0
134.081406	11.0
143.98381	11.0
144.761307	11.0
163.1474	36.0
170.541565	11.0
174.013031	11.0
198.548416	11.0
203.455994	12.0
236.163544	11.0
243.489334	11.0
246.55751	11.0
247.204071	68.0
247.574615	11.0
351.858643	11.0
358.369904	11.0
359.25647	81.0
362.263489	91.0
362.275421	11.0
363.547028	30.0
371.486786	11.0
389.338531	68.0
401.34552	95.0
411.486908	11.0
416.388702	72.0
431.47702	11.0
464.04126	11.0
476.294281	76.0
476.338867	76.0
476.374817	64.0
476.380737	63.0
476.385651	91.0
478.329102	75.0
478.346252	26.0
479.373901	55.0
479.401398	42.0
489.040375	11.0
521.746033	11.0
523.598816	20.0
529.408203	11.0
554.622192	11.0
636.047546	11.0
656.812134	11.0
662.023071	11.0
714.190125	11.0
720.449585	11.0
737.360291	11.0
742.778259	11.0
744.611511	11.0
793.688538	11.0
825.488953	11.0
858.042969	11.0
872.43927	11.0
899.705933	11.0
900.931274	11.0
924.677307	11.0
935.522461	11.0
995.805786	11.0
1036.562012	11.0
1086.797607	11.0
1111.690918	11.0
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1130.942139	11.0
1172.047852	11.0
1212.443359	11.0
1215.376831	11.0
1230.295898	11.0
1248.30127	11.0
1290.612061	20.0
1294.407227	11.0
1295.628296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225395
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daca [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
INCHI=InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)
INCHIAUX=XBGNERSKEKDZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225395
SCANS=13912
42.02755	90.929848
43.009796	72.180855
44.041664	153.674774
45.025383	361.165741
70.061028	392.432739
72.076897	3036.295898
151.05394	1024.946655
169.065964	253.528625
177.05687	264.552917
178.064789	5527.062988
192.0793	81.04406
205.076294	8125.235352
205.969528	22.846563
206.060455	10962.831055
249.10231	20009.787109
249.120697	174.321716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225396
PEPMASS=294.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levoprotiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)CC12CCC(c3ccccc31)c1ccccc12
INCHI=InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3
INCHIAUX=FDXQKWSTUZCCTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225396
SCANS=13913
42.026058	130.26622
43.010048	91.48307
44.041622	2452.205811
55.035423	48.962234
56.043865	85.211899
67.050156	66.263313
70.060829	625.960144
74.056641	324.093414
91.051804	2187.054443
103.050995	90.425339
105.065781	90.269112
115.053215	405.726379
117.068565	581.97876
128.061996	161.045242
141.069275	2289.350098
141.084381	59.73576
143.085052	53.065628
152.063019	217.893143
165.069519	399.75473
167.084656	453.078278
178.078461	334.762695
189.070923	426.830841
191.076736	104.014404
191.085434	12650.612305
191.176712	17.969967
191.671158	30.066828
192.109665	42.432148
193.101898	51.292263
201.070068	55.045864
202.077988	3623.20752
202.087433	52.674728
205.102097	95.369011
206.104675	51.111771
215.085114	838.540344
217.056351	48.388065
217.101303	25759.183594
217.118515	91.74015
217.12558	37.569485
217.139648	17.804054
217.910202	20.256718
218.122482	76.034798
218.255234	12.252369
219.11795	204.188416
245.135086	160.633408
266.147308	61.66346
266.153961	126.008591
266.158875	96.100861
267.598663	16.959539
276.164551	41.709248
276.177551	413.479004
294.17981	63.583454
294.186493	473.719208
294.200623	32.867485
295.195526	30.248077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225397
PEPMASS=367.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KT 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1
INCHI=InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19)
INCHIAUX=XEMQGFBCRICHHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225397
SCANS=13914
65.033348	52.158112
79.018112	30.192129
118.038666	80.508713
132.055023	47.690617
132.067551	43.929321
133.053207	73.167778
145.064819	43.292217
145.077499	107.31826
146.070312	68.862305
147.05423	61.089001
148.083572	77.771011
157.064301	32.073444
158.046539	175.331772
159.040405	57.453716
159.079132	152.429504
159.092331	39.35891
160.064499	131.400696
161.058472	83.608772
161.072784	49.917229
162.041779	51.021843
162.065277	174.333344
164.055313	31.235544
170.074722	66.527756
171.076126	81.300232
173.034897	27.297207
173.056473	23.492386
173.095749	123.378395
174.06636	361.605835
174.077835	40.9674
174.081757	33.018799
174.102158	25.266052
175.048447	80.982681
175.099457	13.749117
177.053421	421.825378
185.045822	40.050648
185.05809	45.501713
185.096542	33.72488
186.066559	146.378128
187.053055	52.839729
187.073715	296.141113
188.057755	85.933022
188.083405	362.342712
190.060211	181.09848
191.067322	373.263855
191.080765	50.707672
193.054688	117.705589
198.067215	98.656731
200.08139	352.11972
201.089981	970.783569
202.062759	453.779205
202.074036	49.990524
202.096375	56.327881
204.077316	333.897339
205.049866	43.153015
205.060577	303.47641
205.086258	79.910904
211.065262	17.157011
211.074677	39.200562
214.053955	46.844795
214.060928	379.687439
215.070831	110.399506
215.106918	88.24379
216.077225	646.624695
217.084564	1047.496826
218.055344	196.521225
220.072327	365.949738
220.086273	215.829224
228.074829	259.481506
229.086517	179.721741
231.096802	61.907516
232.071487	602.624207
232.085037	83.571083
233.08786	23.70216
234.087402	3230.106689
234.104568	24.848787
235.10878	476.656494
236.112396	42.154964
243.098999	53.343864
245.118866	50.565521
246.087143	323.287354
246.122818	29.097071
247.878723	15.74108
248.091354	75.059006
248.103424	9960.178711
248.119995	75.418648
249.121994	103.560997
259.134613	52.498119
260.103943	57.142677
261.111206	95.497452
261.912933	25.830223
262.103363	37.46032
262.118591	27275.548828
262.137543	96.035294
262.588593	18.376217
263.006134	19.333328
263.329712	13.598022
263.710876	12.280279
263.735931	27.029249
263.787689	16.705791
264.044067	27.229395
264.45932	10.23258
274.114288	43.568752
275.128906	371.030518
276.099304	96.273872
276.134064	2188.326416
276.148071	42.058949
290.149506	231.543915
291.124115	78.151764
304.169891	83.622345
306.145905	2289.042969
320.161285	497.612457
321.158051	51.126263
367.209473	17.178127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225398
PEPMASS=313.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
INCHI=InChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)
INCHIAUX=JXZYSNWHGBGZAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225398
SCANS=13915
55.048244	41.276016
156.080734	66.758781
169.0755	219.377441
183.091904	252.421005
192.070435	56.180061
207.091278	153.159378
211.084747	143.485321
220.097153	126.749619
220.104736	107.096977
225.102097	41.404739
234.116577	113.372818
249.136826	105.607643
253.132767	190.256516
277.135223	122.875412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225399
PEPMASS=472.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C
INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225399
SCANS=13916
41.029156	115.75499
57.063465	832.838257
123.114944	51.528229
125.014313	3722.364258
127.011078	563.581421
162.035706	151.921112
172.110275	321.558075
204.084473	3536.082031
244.114441	104.995819
248.072998	65.321419
249.082306	276.995056
272.115845	139.14418
273.115967	467.281128
286.044281	560.694519
290.119019	724.431091
291.129181	2876.562012
296.120911	601.975891
328.092377	632.343079
330.093994	74.541534
337.160065	126.085533
364.150543	68.573082
371.140564	117.955139
416.14563	290.27655
473.346954	366.56955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225400
PEPMASS=304.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216699-96-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1
INCHI=InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)
INCHIAUX=CYVRFHRDWQAJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225400
SCANS=13917
39.013634	1271.796387
51.016865	190.48233
53.032101	3232.668457
55.048225	1572.419922
65.033615	1141.826172
77.034874	1764.676392
79.050766	11752.408203
80.064636	119.378616
81.066772	20637.773438
81.07489	195.908508
91.039551	1440.396851
101.025513	91.106201
106.050255	118.594872
117.043587	80.527206
118.028908	23.399052
119.03511	566.362671
128.035858	973.030396
132.006287	79.992058
134.059265	922.516418
145.039566	1241.631348
145.063293	1203.722656
146.023926	266.564087
147.031158	1986.729736
147.050705	121.296486
156.031464	339.142487
162.065735	6994.749512
162.073547	151.771011
163.047745	170.129578
173.036179	760.043091
173.056976	181.601974
179.078522	78.948326
189.066193	4526.792969
189.084763	92.408012
190.082397	134.411484
191.068878	3862.727051
191.076767	335.678223
205.08403	132.955124
206.092529	19791.808594
207.076752	495.120605
288.135773	61.586769
289.141357	74.473579
304.1651	1444.134155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225402
PEPMASS=301.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21
INCHI=InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22)
INCHIAUX=RZLHGQLYNZQZQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225402
SCANS=13919
43.008785	29.914963
55.046829	26.739075
67.037117	146.792282
94.071411	13.411502
95.084229	24.520662
148.05423	24.756392
152.049469	27.598122
159.048386	24.440016
160.055145	109.602158
171.047592	10.277713
172.05513	514.773254
172.088303	21.141716
178.051697	49.214127
187.067276	103.067131
197.049942	19.481756
199.067215	239.276993
207.089203	25.379887
210.060028	21.215195
212.074982	48.651875
226.051224	43.383633
227.062393	76.96122
227.09407	42.705723
239.096985	18.521013
254.048477	245.557281
255.056564	611.926636
255.092392	35.861012
279.813843	10.00929
283.072754	44.147522
283.087769	3308.244629
283.104431	15.794513
284.100098	45.125305
301.09726	91.412178
301.103638	19.579075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225403
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daca [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
INCHI=InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)
INCHIAUX=XBGNERSKEKDZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225403
SCANS=13920
45.033306	394.666718
57.057343	114.786888
70.064034	401.647461
72.080673	2075.272461
72.964706	29.793585
112.711723	19.654026
151.055008	796.851685
176.048416	160.688156
178.066177	3713.822998
179.058853	116.382614
205.07663	6080.268066
206.060669	10014.033203
206.260864	23.657597
248.946411	51.930874
249.10231	17847.681641
249.122253	61.514256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225404
PEPMASS=294.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levoprotiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)CC12CCC(c3ccccc31)c1ccccc12
INCHI=InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3
INCHIAUX=FDXQKWSTUZCCTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225404
SCANS=13921
43.018581	236.141312
44.049561	2678.082764
67.054588	117.038887
70.065422	480.223114
72.085365	14.248552
74.059593	159.860687
91.054115	2707.954346
115.053917	372.690704
117.069992	372.427399
141.070129	2482.913086
152.062073	94.952362
165.069504	104.433289
167.086441	573.08136
178.079712	619.03009
189.069672	196.278381
191.086029	12619.145508
191.102188	33.146896
191.127457	17.05138
202.078003	3157.105713
205.098587	182.087936
212.842163	41.689194
215.086365	748.542603
216.992111	51.184551
217.101303	26756.316406
217.117935	104.180801
217.992279	91.49987
218.722427	28.970945
219.117874	165.494873
230.10968	80.123505
245.135941	221.313034
249.10463	78.344421
266.146332	69.681244
266.155151	369.385559
276.176178	635.5177
294.183929	475.484497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225405
PEPMASS=472.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C
INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225405
SCANS=13922
43.055634	43.469303
55.426003	56.416946
57.070251	1351.994751
109.102753	94.676407
123.042831	95.763878
125.0149	7587.521973
127.012177	1522.540405
162.036942	854.953918
162.046585	91.953323
202.06366	118.306137
204.084381	5580.013184
211.135422	80.00589
245.122269	351.927063
273.120392	1262.964966
286.04599	830.235962
290.120575	940.936523
291.12915	4828.023926
298.117676	236.883514
328.092346	1641.9021
337.155945	83.475189
370.13858	298.866058
374.102478	124.80761
383.16217	504.212982
473.345428	1443.367432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225406
PEPMASS=304.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216699-96-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1
INCHI=InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)
INCHIAUX=CYVRFHRDWQAJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225406
SCANS=13923
25.763376	116.0
28.878393	132.0
38.014595	83.0
39.023842	167.459808
39.024975	164.540192
39.103954	104.0
41.039562	504.0
43.018085	322.0
43.054893	107.0
47.657791	101.0
51.026615	136.0
53.038582	1296.649414
54.107689	125.0
55.05476	773.51947
55.057541	288.48053
57.035103	263.0
57.041584	94.0
58.751671	99.0
62.009922	140.0
63.023247	75.0
65.035255	82.0
65.039055	402.0
66.04644	352.0
66.051201	119.0
69.073174	127.0
77.037811	529.0
79.04792	86.0
79.053886	6572.0
80.048943	197.0
81.034752	103.0
81.070061	10726.146484
81.079567	310.0
81.089905	56.0
84.019485	121.0
84.613663	106.0
91.041222	279.0
91.046356	103.0
92.035126	107.0
92.962593	124.0
93.027725	104.0
97.063721	122.0
101.025909	97.0
104.049164	162.0
108.066772	98.0
108.078201	112.0
118.028732	115.0
119.036522	452.0
120.056129	111.0
128.035706	421.721527
130.038544	111.0
131.052429	88.0
133.063034	340.0
134.05983	328.0
140.069016	229.0
144.053589	90.0
145.03894	711.0
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146.070511	235.19812
147.030838	1211.0
147.0569	91.0
147.079758	87.0
148.064255	127.0
148.091003	78.0
149.08847	123.0
151.049026	141.0
156.030975	92.0
159.053009	118.0
160.039001	63.0
161.058563	155.0
161.071884	112.0
162.066513	3720.0
162.080093	180.0
163.023254	82.0
163.050583	256.0
163.06221	171.724655
164.059143	168.0
173.035492	271.426147
173.04277	187.573837
173.059586	190.0
173.067856	65.0
174.041885	978.746826
175.059174	108.0
176.043488	211.0
177.068161	110.0
178.097122	175.0
180.060974	53.0
189.066101	3095.213623
189.074295	209.0
190.048462	101.0
190.06102	1801.089844
191.069443	3180.098633
191.082657	96.0
192.084824	183.0
199.102493	82.0
205.086075	118.0
205.869553	57.0
206.092667	18689.0
206.113007	65.0
206.422028	56.0
207.119888	80.0
208.292389	56.0
209.116013	95.0
216.100525	96.0
219.09613	97.0
230.094376	68.0
244.109894	84.0
253.098724	75.0
259.146179	87.0
273.137299	92.0
286.158295	69.0
288.133087	92.0
288.141083	85.0
290.146729	68.0
304.157104	189.351883
304.165741	1584.848022
1021.569641	107.0
1037.489136	123.0
1298.844727	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225407
PEPMASS=367.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KT 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1
INCHI=InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19)
INCHIAUX=XEMQGFBCRICHHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225407
SCANS=13924
21.42037	27.907829
68.997856	15.073982
93.070572	28.229706
118.039932	30.302656
131.050064	63.028008
132.055817	50.944523
132.06691	33.932762
132.072388	43.530003
133.071747	62.755547
139.074234	16.939667
145.063538	68.640068
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146.073151	46.878017
147.052521	61.382145
147.057449	19.489819
147.090469	54.228874
148.047562	32.959354
149.056122	74.647079
150.040695	46.183445
154.79187	42.825607
157.074463	18.224874
158.072052	37.116684
159.07933	299.518524
160.063293	203.814285
161.059479	66.330078
162.066864	130.46521
163.113007	36.144398
171.080307	61.700382
172.087891	33.831524
173.058136	82.957367
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173.092773	66.995499
174.06572	405.938171
174.080307	165.942993
175.049164	33.676819
177.046799	29.633581
177.054352	265.797363
183.079269	28.782001
185.058243	111.832527
185.094315	61.803703
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187.038498	25.686153
188.04657	113.225304
188.05687	73.307228
188.081512	358.751038
189.032318	49.751194
190.03389	17.421896
190.054947	19.231174
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198.060059	28.764412
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199.075623	40.762177
200.082809	247.210251
201.05249	81.712791
201.059616	39.26054
201.089539	984.433289
202.0616	331.137024
202.07724	44.953636
202.097641	111.568886
203.097244	80.744301
204.077591	591.116394
205.059326	108.049042
211.062698	16.25749
214.055161	25.030563
214.062759	382.168274
215.060501	119.297485
215.103149	70.976448
216.068878	66.202911
216.077499	550.414124
217.073929	38.794651
217.084122	927.369812
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218.109222	27.839468
220.07193	330.188019
220.083527	261.293518
222.103577	52.486351
228.077042	183.22406
232.072342	610.683594
233.083527	44.945145
233.091599	41.839676
234.087616	3331.865723
234.109207	35.387054
235.083038	72.481544
235.108704	162.270966
242.090988	22.803207
243.099884	32.169098
244.109894	43.584671
245.116653	33.823711
246.08847	201.707458
246.121399	80.926308
247.097061	323.883484
248.084656	40.976341
248.103256	9381.024414
248.113388	50.974873
248.118774	31.577173
248.127106	26.206535
250.100296	69.543869
262.105133	24.208624
262.118561	24984.224609
262.138123	109.800041
263.133392	42.564056
263.141052	36.242252
263.148315	25.876417
274.117371	97.189362
275.118774	26.515736
275.127869	170.861404
276.134125	2713.362305
276.159729	35.145695
278.108337	15.214457
290.144073	62.874012
290.153961	32.609646
291.124878	48.44276
291.156647	166.456482
291.163971	32.064587
304.165131	119.601921
305.137146	48.198841
306.134247	156.68335
306.144501	1645.164551
307.154266	33.551399
320.160583	427.293213
367.201782	20.564585
367.213226	37.607204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225410
PEPMASS=301.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21
INCHI=InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22)
INCHIAUX=RZLHGQLYNZQZQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225410
SCANS=13927
43.018028	56.105995
57.033283	22.516462
67.041534	184.935822
67.053925	40.37616
91.053856	16.857168
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107.070847	21.829369
107.086113	28.889193
121.101715	29.015486
125.038155	17.896381
133.046829	56.104115
146.039703	19.107861
146.042877	14.274723
152.050125	32.413242
160.054886	120.343109
171.047974	13.2331
172.055573	397.284912
172.070465	16.522097
179.060349	14.190848
184.057724	23.260141
185.063461	41.505703
187.06665	83.897377
188.084778	12.88318
189.091629	26.071056
197.051956	56.645836
199.067581	209.658142
200.091248	17.044701
207.105499	17.48435
207.139221	12.487854
211.066422	24.43034
215.101212	53.627178
226.050949	33.422009
227.097412	62.032604
239.098068	12.181755
254.048447	159.937195
255.056305	430.660309
255.063446	37.992683
255.08876	31.370955
255.097336	19.5175
283.054504	11.078031
283.075867	20.600508
283.087708	2895.024902
283.10202	18.661314
283.107239	15.982124
283.137543	14.023908
284.082977	38.46273
284.108887	30.074926
301.094482	36.71608
301.100555	33.108082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225411
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Daca [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
INCHI=InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)
INCHIAUX=XBGNERSKEKDZDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225411
SCANS=13928
44.041767	129.893402
45.02639	518.901794
56.043854	90.707657
70.062225	140.191513
72.076927	1803.210815
151.053833	1014.671326
152.04985	97.074371
169.065659	101.134735
177.057816	280.400482
178.065247	3482.30542
192.08017	62.664013
205.07634	5866.804199
205.087646	77.341057
206.060394	7672.648438
206.085052	156.043701
206.200058	15.793955
206.433105	35.464588
219.09758	39.683632
224.071075	43.750488
249.102112	13417.743164
249.123047	51.531418
249.875137	18.830391
250.124619	84.203339
250.201279	12.845922
250.518173	18.383524
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225412
PEPMASS=294.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levoprotiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(O)CC12CCC(c3ccccc31)c1ccccc12
INCHI=InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3
INCHIAUX=FDXQKWSTUZCCTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225412
SCANS=13929
21.476931	18.109035
42.026005	54.625835
43.009171	51.236526
44.042137	1152.033325
56.043854	68.223434
65.034477	172.63327
67.04995	80.462982
70.061386	515.646851
74.058708	82.618217
91.051712	1218.622437
115.052216	226.824326
117.069099	418.160156
127.052139	123.200653
128.060394	149.648407
141.069565	1151.200806
143.085541	116.768181
152.060425	176.642899
157.099747	10.807491
165.069641	90.501175
167.085739	448.043884
178.077515	380.410309
189.068436	172.277283
190.08844	24.320601
191.085526	7188.794922
191.099045	30.867626
192.177155	15.878271
202.077789	1885.115723
202.094757	88.367172
205.100723	48.800209
206.059875	71.77124
206.080185	36.541718
215.085846	553.178589
216.082642	26.183384
217.086868	58.025234
217.101212	16111.016602
217.11142	21.88405
217.119431	32.723415
217.227295	37.367088
217.965836	13.726546
218.468781	21.399372
218.677765	27.318924
218.722794	24.596527
230.108658	76.506767
245.131104	250.381714
248.147858	52.072754
249.106491	166.406128
276.16571	68.533859
276.173462	207.383911
294.182617	261.139252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225413
PEPMASS=367.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KT 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2ncnc(NCCCCCO[N+](=O)[O-])c2c1
INCHI=InChI=1S/C16H22N4O6/c1-23-12-9-11-13(15(25-3)14(12)24-2)18-10-19-16(11)17-7-5-4-6-8-26-20(21)22/h9-10H,4-8H2,1-3H3,(H,17,18,19)
INCHIAUX=XEMQGFBCRICHHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225413
SCANS=13930
43.010239	49.925407
105.042992	58.449608
118.039246	53.911198
118.052521	48.489113
120.040344	32.759239
123.08017	42.989925
125.058319	43.785183
131.058228	53.042786
132.068741	54.074688
143.059464	35.760063
144.067368	27.958569
145.064423	80.056725
146.068985	56.457359
147.055786	109.976761
147.081482	40.883244
148.050095	53.773281
150.043442	52.435604
157.060928	33.594547
158.071533	128.057571
159.043915	28.46958
159.055084	99.847809
159.074142	57.094448
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160.061523	99.766525
160.087646	110.2603
161.05658	38.557758
162.064499	156.70575
163.049927	28.409691
170.07254	93.838806
172.085938	60.25267
173.034439	32.063538
173.057404	51.004288
173.068909	39.118916
173.09375	79.94001
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175.048981	53.280106
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190.061554	218.099365
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201.089157	1076.209351
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203.045456	42.844246
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214.061493	573.015137
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216.077408	618.150757
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218.048477	60.973602
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220.07164	491.479034
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220.108749	60.442768
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221.09201	29.067766
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229.085007	135.072281
230.054855	59.96207
231.101532	51.387135
232.071365	725.785034
234.087662	3707.759766
234.095947	48.530807
234.100189	34.704479
235.09581	135.898193
235.108871	348.44101
236.102356	168.839325
242.095413	34.704296
246.087265	346.851471
246.118393	56.447094
248.089111	27.432222
248.103256	9567.530273
248.116394	57.99773
249.099289	274.942627
249.125168	70.941689
259.108215	59.380547
261.11026	100.39595
262.118439	25855.244141
262.131683	44.970776
262.137726	156.738586
263.130737	63.250969
264.116821	35.181858
273.112915	53.353985
274.126831	48.6721
275.126709	331.580017
276.125061	66.954041
276.134094	2520.422607
277.130005	66.619469
290.149811	198.842438
291.12265	31.850904
291.131927	47.117924
291.157074	203.035156
304.165833	211.432007
306.132507	36.567913
306.135681	48.05756
306.145111	1752.319458
306.155365	64.040298
307.151337	50.494423
320.152191	49.2061
320.16098	379.549011
320.173553	40.254574
367.210876	36.953564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225414
PEPMASS=313.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
INCHI=InChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)
INCHIAUX=JXZYSNWHGBGZAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225414
SCANS=13931
77.034782	73.779999
183.092834	318.036652
193.077225	74.196671
253.133865	94.960007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225415
PEPMASS=472.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1cc2c(cc1)n(Cc1ccc(Cl)cc1)c(CC(C)(C)C(=O)O)c2SC(C)(C)C
INCHI=InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
INCHIAUX=QAOAOVKBIIKRNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225415
SCANS=13932
57.064434	789.012573
125.014633	2744.44751
125.031059	67.892265
127.009987	217.145187
141.070999	67.18969
162.036972	99.915398
169.087997	75.617973
202.06987	155.550339
204.084061	1928.825806
272.11026	194.975113
273.119507	438.321899
288.042755	118.146072
290.120544	297.3367
291.12973	1502.800903
295.116364	53.979511
296.117065	380.225372
298.114532	88.745316
328.09198	602.341736
398.134949	77.595726
471.326813	112.333893
473.342773	409.516785
721.875854	15.957259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225416
PEPMASS=304.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=216699-96-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2nc(NC3CCC(O)CC3)cnc2c1
INCHI=InChI=1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)
INCHIAUX=CYVRFHRDWQAJGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225416
SCANS=13933
27.407125	11.0
31.494675	11.0
40.018028	81.0
42.528996	11.0
48.21524	11.0
53.032551	503.0
55.04789	221.0
55.05077	137.0
57.027752	112.0
61.240517	11.0
62.669819	11.0
66.041695	134.0
74.132378	125.0
77.03492	396.0
79.015419	113.0
79.051353	1740.0
81.067039	3002.130371
90.032211	114.0
91.056007	187.0
94.02652	99.0
102.044937	116.0
102.921051	11.0
104.046852	253.0
117.822922	11.0
121.070633	121.0
127.71978	11.0
131.042664	123.0
133.035141	11.0
134.055191	87.0
134.069733	102.0
145.034988	20.0
145.063354	108.0
146.033524	108.0
146.413376	41.0
147.030792	278.0
147.052628	91.0
161.057617	111.0
162.067078	376.0
162.095764	126.0
163.067047	104.0
164.070038	217.0
173.059235	125.0
173.06543	116.0
174.043091	213.0
176.051468	134.0
179.08194	80.0
179.508865	11.0
188.578659	50.0
189.065308	508.0
189.827347	22.0
190.059464	702.392761
190.069794	27.0
191.069565	848.22821
192.088867	107.0
193.174438	31.0
204.220825	25.0
206.092743	3694.720215
206.137589	28.0
206.699463	57.0
207.04509	32.0
207.093323	78.736938
207.277924	44.0
207.361603	55.0
207.409103	13.0
246.104141	100.0
265.523682	11.0
266.75354	11.0
270.346558	11.0
287.137146	82.0
304.167816	105.0
304.178772	108.0
306.552826	11.0
316.666473	11.0
373.973206	11.0
403.181946	11.0
457.903748	11.0
473.617188	12.0
491.181671	11.0
493.537537	12.0
527.197876	11.0
529.595093	11.0
569.439514	11.0
670.499146	11.0
693.020142	11.0
805.756104	11.0
806.23761	11.0
832.273621	11.0
880.84436	12.0
947.734375	11.0
991.074951	11.0
1017.051331	11.0
1122.484009	11.0
1264.032104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225418
PEPMASS=301.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Irloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21
INCHI=InChI=1S/C16H13FN2O3/c1-2-18-9-11(16(21)22)15(20)10-7-12(17)14(8-13(10)18)19-5-3-4-6-19/h3-9H,2H2,1H3,(H,21,22)
INCHIAUX=RZLHGQLYNZQZQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225418
SCANS=13935
32.080879	16.248026
43.009884	95.937965
55.048088	18.211618
67.037125	131.940231
67.050728	25.924519
69.066231	17.016411
70.059792	10.769947
95.046677	18.983704
111.079834	20.772581
121.100052	23.53021
124.084145	20.043587
132.025452	41.296185
133.043549	51.031513
139.054565	21.340801
145.045532	16.779427
149.110275	17.759575
151.14798	15.386997
152.050186	25.989506
159.047989	43.20023
160.055771	159.875549
171.046631	68.931412
172.055191	460.511169
173.067337	11.968658
179.060257	41.890991
179.079849	16.912344
187.064056	67.103439
187.067322	32.856644
188.08577	16.50429
195.091431	12.287498
197.049774	27.219913
198.057907	50.301487
199.066971	228.32457
199.077026	16.600346
207.091232	18.448088
212.072372	23.897972
219.089539	12.782109
226.057846	23.287107
227.097778	116.055222
239.098129	14.374232
254.048477	261.681396
255.049286	22.893688
255.056732	362.500183
255.08812	14.654615
255.094238	32.004276
256.097015	44.535709
273.069122	23.863577
283.076843	56.916592
283.087646	2925.885498
283.101593	38.829422
301.095032	48.294228
301.11145	19.888897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225419
PEPMASS=501.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW-â€?àö¬¢¬¨â??Ѭ¨â??ÂŁ1843 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1
INCHI=InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)
INCHIAUX=BRVFNEZMTRVUGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225419
SCANS=13936
131.072769	102.263016
139.055878	141.475235
149.071381	113.462486
154.065598	66.939919
155.049545	495.26239
157.076431	63.634338
158.082748	380.111725
159.067581	59.14352
161.070694	153.820694
171.092133	141.838287
182.060089	291.7052
186.080933	225.338776
211.086609	117.435638
223.086868	18570.960938
223.099594	201.031433
224.144821	20.887924
225.10437	58.637016
225.275864	20.772089
262.104401	124.555038
289.0979	95.30278
307.105713	560.640808
326.133514	94.274765
328.140167	178.869858
371.149933	2636.53418
394.167023	52.652878
409.165405	9869.354492
419.155701	46.750931
437.15976	809.987183
455.171783	2397.934082
501.174561	194.057526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225420
PEPMASS=282.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cycloheximide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
INCHIAUX=YPHMISFOHDHNIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225420
SCANS=13937
43.017952	71.135048
55.05489	87.517448
65.037964	81.587631
79.054016	114.99054
91.054398	347.286285
93.070854	317.370239
105.070381	92.77774
107.086739	153.23349
109.062653	82.919609
112.039703	64.26609
117.069725	119.029213
121.027657	57.205902
131.082352	95.268959
138.055115	71.537201
144.098648	89.994423
160.121368	108.691315
163.109467	89.513641
205.119812	94.342979
247.132004	103.479912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225421
PEPMASS=456.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=501010-05-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1
INCHI=InChI=1S/C24H33N5O4/c1-16(2)12-19(23(31)33-4)27-24(32)29-11-10-28(14-20-17(3)25-15-26-20)22(30)21(29)13-18-8-6-5-7-9-18/h5-9,15-16,19,21H,10-14H2,1-4H3,(H,25,26)(H,27,32)
INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225421
SCANS=13938
38.003387	91.0
43.055294	132.0
44.051361	106.0
53.648087	11.0
54.034153	121.0
57.804844	120.0
65.753197	11.0
65.969879	110.0
68.050041	85.0
70.033623	138.0
71.062126	238.0
72.044365	140.0
83.063011	312.0
84.605286	74.0
86.095512	379.0
89.738564	11.0
93.697227	96.0
95.060661	15712.0
95.07048	113.0
95.525841	28.0
95.622574	11.0
95.685555	45.0
95.788513	25.0
95.833099	39.0
96.068153	312.141968
96.139313	11.0
97.654404	32.0
99.055176	579.0
101.867714	13.0
102.054848	73.0
107.156227	11.0
115.075241	108.0
118.069862	98.0
120.080444	826.939941
122.086655	84.0
129.069763	71.0
131.047897	163.0
134.097855	93.0
138.103104	87.0
146.096725	268.0
148.068146	112.0
155.120102	108.0
160.074722	88.0
163.12291	3440.647949
163.141556	84.0
163.482773	11.0
172.075821	1207.900879
172.100159	159.0
173.107544	408.0
175.123169	810.0
176.122696	32.0
189.103394	576.0
191.119324	1980.854858
192.326538	20.0
193.107086	85.0
199.089203	123.0
217.027328	12.0
217.096176	620.622925
257.176849	1069.0
258.383057	51.0
267.158203	224.0
285.172302	1557.578979
285.197174	16.0
286.338837	12.0
291.373169	11.0
293.182922	52.0
302.186005	370.0
302.293915	11.0
316.068207	11.0
334.211304	102.0
347.669739	11.0
390.051422	11.0
1196.314087	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225422
PEPMASS=313.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ethopropazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
INCHIAUX=CDOZDBSBBXSXLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225422
SCANS=13939
39.022758	103.213257
41.039364	274.880554
42.033955	47.094849
43.055462	66.746078
44.049351	385.713348
56.049713	520.101685
58.065605	4428.007324
59.078499	13.258357
67.054558	71.211128
70.065926	129.750336
71.073456	363.587708
72.081665	749.848694
77.039177	112.956284
79.054153	36.05024
80.049797	52.390907
84.080719	605.346802
85.063858	59.216259
86.096802	7974.601074
86.10553	180.062378
86.113136	65.827377
87.102448	43.091171
91.054329	62.099865
93.070404	12.363959
99.10479	296.541199
103.054512	135.671448
105.06971	787.163452
105.078392	31.102003
106.066872	87.968132
109.010605	169.759262
112.113174	232.592636
114.118095	61.473984
114.128036	22462.673828
114.138077	109.126907
114.143463	83.229561
114.807999	24.038383
115.136971	65.545837
115.464165	27.164057
124.020813	28.316122
127.05529	30.298656
128.050323	157.588638
130.065384	176.06189
136.020325	180.421844
136.025635	149.529556
154.064911	838.990173
154.083969	24.156639
162.038208	484.737335
166.064529	43.396435
171.027084	277.383118
197.027756	39.048435
197.95224	19.549545
198.037643	12893.330078
198.051575	94.43119
198.057465	36.373848
199.325607	25.678703
199.340424	12.970599
200.032211	59.468819
200.529404	19.81218
206.094955	52.97897
207.098328	51.863506
207.105316	126.611359
224.053574	65.302948
225.06073	475.458862
239.0737	24.645533
240.084702	2023.7854
240.103653	15.041773
241.082809	43.263695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225423
PEPMASS=543.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162899 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1
INCHI=InChI=1S/C30H43ClN4O3/c1-4-14-35(15-5-2)30(37)28(32-29(36)25-8-6-9-26(31)23-25)22-24-10-12-27(13-11-24)38-21-7-16-34-19-17-33(3)18-20-34/h6,8-13,23,28H,4-5,7,14-22H2,1-3H3,(H,32,36)
INCHIAUX=CVCPGYZJBSYCDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225423
SCANS=13940
36.00016	114.0
38.299267	110.0
42.033955	38.0
58.065243	439.0
60.08252	94.0
70.065208	1847.0
84.081696	117.0
85.898811	23.0
95.737801	93.0
97.077888	88.0
98.083305	465.0
98.096519	187.0
101.106667	88.0
102.128242	2257.998779
102.134201	158.0
110.998817	249.0
113.107536	1701.0
114.251167	21.0
125.017754	111.0
128.339218	37.0
130.565765	11.0
138.994217	1357.0
139.12381	129.0
141.138748	1419.0
142.11673	27.0
142.294662	25.0
261.195526	156.0
272.176544	242.04274
272.198334	89.0
277.19455	136.0
298.095093	88.0
398.195648	192.0
414.194672	1743.677979
414.21524	167.0
416.196625	369.0
442.188141	1797.108154
443.175812	49.0
543.309998	468.0
544.363708	70.0
898.006287	11.0
1133.504517	69.0
1252.054565	54.0
1297.338989	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225424
PEPMASS=360.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL649003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1
INCHI=InChI=1S/C17H23Cl2NOS/c1-20(2)9-4-10-22-12-16(21)17(7-3-8-17)13-5-6-14(18)15(19)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3
INCHIAUX=FDOYGLCMRDGPPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225424
SCANS=13941
42.034664	226.374847
43.044605	69.858925
44.980072	134.820068
46.064983	78.807625
46.996334	170.287247
53.039211	109.343117
55.018845	654.66156
56.050396	104.876579
58.065693	5037.992676
58.0755	48.151447
58.995651	152.849182
61.011253	787.888
67.055359	96.739868
70.065826	113.497635
72.080986	522.287537
73.011208	187.767029
75.012886	65.327446
75.026749	142.720337
76.022133	131.431717
84.080994	3900.923584
85.010391	189.839447
86.096611	918.04071
87.026184	614.260681
87.034401	50.748199
89.042564	882.535339
90.038231	293.902954
103.044868	513.577209
115.053871	55.425323
118.068497	11029.050781
118.076157	231.887955
118.08297	12.814823
119.066147	71.952347
129.070511	203.385223
143.084152	90.367241
149.015625	81.451355
150.022949	200.581741
158.976517	852.505554
160.974075	168.386963
162.021637	195.070526
164.037766	307.335815
170.977905	71.633575
171.079697	59.947979
172.955643	108.751816
174.970764	60.539364
177.048477	34.406555
178.05574	53.417049
184.99263	115.776009
188.038696	36.932999
196.986496	80.934525
196.99353	305.113617
198.990646	210.603653
199.008453	100.824921
206.049927	158.777023
211.009277	28.041487
213.024643	107.248787
214.948654	57.788586
215.021072	38.088795
217.037567	21.311829
220.01091	54.548779
223.010864	79.56871
224.981369	38.738266
228.963303	157.021164
230.981155	85.189682
235.008484	101.955521
239.004639	48.717419
241.017822	370.891052
254.980042	64.303879
287.004791	149.162216
315.037903	732.10907
315.049438	64.638947
317.034088	266.972626
332.063873	976.377869
333.060913	44.041519
334.059509	169.428696
360.094971	990.482849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225425
PEPMASS=382.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xaliproden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1
INCHI=InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
INCHIAUX=WJJYZXPHLSLMGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225425
SCANS=13942
28.484324	11.0
30.630611	62.0
36.202106	11.0
36.486156	11.0
42.033955	270.0
42.038616	222.0
69.034355	125.0
77.037804	120.0
77.04332	100.0
78.999359	22.0
111.547745	133.0
115.055099	1032.0
115.827904	22.0
127.055443	181.0
127.073746	142.0
129.069763	599.0
137.010773	101.0
141.068512	526.0
152.062256	78.0
153.070023	1317.0
153.607819	11.0
154.077469	590.0
154.774063	130.0
155.055557	84.0
155.085602	19365.097656
155.110077	49.0
155.169006	27.0
155.206192	47.0
155.298157	28.0
155.678101	14.0
155.983948	11.0
156.062424	16.0
156.101669	172.0
156.195877	21.0
156.22728	56.0
156.237549	35.0
156.380432	14.0
156.490433	13.0
156.76561	11.0
157.271347	12.0
157.88446	13.0
158.036453	48.0
158.062119	54.0
158.862869	60.0
166.07756	122.0
167.086517	1902.0
168.085953	256.076935
168.984589	27.0
169.348206	23.0
184.113068	3272.0
184.130188	11.0
184.147247	14.0
186.507721	42.0
187.280701	12.0
211.073792	76.0
240.099426	799.0
444.605316	11.0
482.607758	11.0
514.801331	11.0
601.149353	11.0
813.134888	20.0
1212.054199	11.0
1245.527588	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225426
PEPMASS=346.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1
INCHI=InChI=1S/C19H20ClNOS/c1-13(2)10-11-22-18-12-15(8-9-17(18)20)21-19(23)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,23)
INCHIAUX=QDVXEFAWVVRNFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225426
SCANS=13943
41.039188	411.146454
69.070709	1005.663818
91.054237	1635.817871
98.999893	482.876373
100.997833	157.222549
118.06601	1046.173096
126.01368	76.52829
126.994522	170.252502
134.01915	804.93103
135.026337	5161.349121
135.03714	229.530685
151.00972	197.215408
160.984085	160.805527
185.974411	295.325073
185.980942	105.30925
244.052155	267.411774
278.040649	285.65036
280.038086	185.72403
1143.031982	10.602472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225427
PEPMASS=325.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DHFR-IN-5 [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1
INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225427
SCANS=13944
43.018826	101.289101
79.021355	59.455956
91.052719	83.162529
95.049042	52.562511
95.085182	40.288479
123.080925	60.291924
137.058563	28.355186
193.088974	54.795193
325.162231	71.204147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225428
PEPMASS=383.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DHFR-IN-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1
INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225428
SCANS=13945
163.075409	56.43679
167.068954	65.107025
170.04895	44.879883
325.121796	40.824699
385.232086	48.502674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225429
PEPMASS=361.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DHFR-IN-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1
INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225429
SCANS=13946
43.020222	73.181519
43.041897	61.837238
45.045444	173.065842
55.018177	194.697464
56.049969	543.166382
58.065376	132.51326
65.037689	26.998468
69.045135	118.991501
71.049683	62.781742
77.038849	145.662994
79.05423	79.978561
81.044945	51.357189
82.065796	71.339935
83.023987	516.786499
83.060539	787.324768
85.075966	110.56134
86.061195	405.25827
91.054413	1378.724976
93.047073	60.94846
93.070473	260.721863
94.02948	67.787315
94.053711	59.328835
96.055565	47.723709
97.049484	58.786827
98.046913	351.440155
98.059357	649.892761
99.077797	54.780602
100.048195	86.088577
105.070145	115.999275
107.049355	2065.871094
108.082664	46.81205
109.039566	54.627544
109.075645	201.053741
111.055626	1139.624023
111.066689	1062.90271
112.050507	599.546326
112.062447	59.823696
113.070122	509.668701
117.07135	171.14325
119.049965	1951.207764
119.086014	301.093445
119.100731	65.508675
121.039001	92.016197
121.06485	631.398438
121.097588	19.164194
123.080811	117.396957
124.085876	63.128029
125.0709	89.186981
125.083298	90.402939
126.053825	104.511299
126.066727	320.958893
126.09024	212.347519
127.053635	78.417542
127.061432	548.511963
127.098808	431.556885
128.082657	204.009659
133.06459	772.881409
136.050964	177.731628
137.082993	646.429138
138.066147	1694.929321
138.077744	36.022343
139.061325	13406.380859
139.072281	126.865677
140.059006	367.492767
140.082016	122.862984
140.837738	16.201353
147.080368	5321.613281
149.058792	1002.118652
149.099258	81.580002
150.102814	112.73793
151.061081	371.423798
151.097946	6494.072754
151.112289	37.785549
152.097595	85.751541
153.076813	4274.938965
153.09407	66.737396
155.046341	11.605971
155.077957	152.865631
155.092819	25351.376953
155.10144	186.855499
155.107559	226.574875
156.08989	70.778534
156.487015	12.883204
161.058945	100.084923
161.097595	256.341583
165.078445	106.757492
165.113632	1615.197754
166.085617	914.345764
166.121323	3806.921875
166.133698	37.675613
167.013397	71.909744
167.09314	3538.140137
168.113358	54.653908
178.097794	390.310211
195.124268	3305.297607
195.143906	51.310955
301.164886	118.738441
315.178101	68.072708
333.154785	239.971436
343.17746	1678.47168
361.187042	16328.978516
361.207123	127.634895
361.318146	11.605971
362.883331	17.796349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225430
PEPMASS=357.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225430
SCANS=13947
39.024105	89.109001
41.0387	42.833424
43.018818	146.180496
43.054543	17.106609
45.033932	177.915527
56.026386	47.271851
57.033653	58.48716
71.04937	770.153931
77.040199	56.871307
79.05455	186.810196
89.038986	1409.78479
89.045776	54.405582
89.927612	39.063354
90.038284	85.289581
90.046646	17000.582031
90.056961	80.678322
90.322731	14.657328
90.816605	26.141764
91.0942	12.965573
92.060814	123.535927
97.065514	49.459599
106.065155	358.587952
109.066322	35.237522
118.041412	11295.103516
119.049606	227.950195
119.060219	47.633434
120.053345	129.317627
124.828621	22.016068
128.0634	46.317356
134.060501	1483.665527
135.043442	58.204609
165.067261	44.523132
166.076859	128.856781
182.07019	177.838882
192.08049	81.959122
194.095718	292.358551
205.088654	179.120728
208.077133	103.528107
209.058228	117.262466
210.074051	46.535534
210.092667	116.597733
211.077209	58.055805
219.101471	65.180443
220.111938	149.74472
236.069504	38.824043
236.106812	75.789276
236.117783	47.199017
238.086243	1522.119873
251.092346	11.955469
252.103455	35.043381
263.093079	66.99836
264.098724	317.140717
296.12735	128.083313
298.104797	39.531567
308.088928	90.771828
310.105774	138.412674
310.112122	38.963291
312.11969	188.490128
340.105286	118.872322
340.117645	3364.177979
358.12735	166.002289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225431
PEPMASS=379.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225431
SCANS=13948
157.049362	88.070442
245.063705	279.842957
379.127747	1174.275513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225432
PEPMASS=401.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-260022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1
INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225432
SCANS=13949
23.374687	45.891315
39.025337	76.867867
41.039764	206.310547
42.034897	604.164673
43.056858	95.6493
44.050316	21.809072
55.055214	258.524963
56.050087	936.370544
56.565144	11.784486
57.069965	71.594513
58.065754	662.90509
58.07032	97.433624
67.054176	699.102722
68.050041	91.898514
69.070053	196.737
70.065308	1113.624146
72.081909	163.979202
77.038979	83.799271
79.054604	841.789246
81.070053	3815.437012
82.064743	129.613403
83.060295	73.817604
84.061195	30.67325
84.081192	31795.427734
84.092133	441.761536
84.347519	48.162693
84.352661	24.012177
84.675591	20.46102
85.076958	694.173035
86.096992	2426.562012
91.05529	46.006817
96.081383	311.254822
97.076752	708.736084
98.073311	15.228407
98.096428	447.078003
99.080627	339.51825
100.11261	56.399643
103.054939	61.033276
109.045288	521.706482
110.097404	269.913727
111.091919	362.814301
112.099609	9847.222656
112.106316	51.350159
112.111763	86.684624
112.320045	23.161196
115.054787	424.139862
115.123062	699.412354
125.108635	112.693588
127.055244	49.347588
127.114799	19.745226
127.1231	32572.707031
127.131638	71.026421
127.138016	218.380966
127.219955	15.206012
127.942749	19.020592
128.119507	256.251953
128.504745	31.809494
129.018143	11.80003
135.062027	160.181915
141.069794	209.365082
169.075272	78.449844
175.036896	2002.696899
189.0504	117.563034
201.052292	1010.277527
213.053345	705.651306
227.068039	528.296021
258.115356	44.275421
269.112732	283.240906
269.118347	23.253866
301.151886	71.630775
327.17453	49.910412
381.217926	12.955183
383.230469	4728.717285
384.247253	11.512303
401.222626	39.019306
401.24176	2119.419678
401.260376	48.925148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225433
PEPMASS=383.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-260022 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1
INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225433
SCANS=13950
26.175982	11.0
39.316792	11.0
55.088692	11.0
56.0499	167.0
56.647636	11.0
66.151146	11.0
67.598618	95.0
81.069611	210.153839
84.081261	1141.0
84.757042	48.0
85.089928	125.0
86.541946	20.0
97.07634	60.0
99.078133	67.0
112.1008	296.0
112.112434	24.0
112.915428	11.0
115.122421	148.0
117.473305	11.0
127.05426	120.0
127.123405	832.100281
129.580582	11.0
175.036331	103.0
192.814743	20.0
201.048584	107.0
201.055267	66.0
203.344406	46.0
213.049866	120.0
227.070724	145.0
269.11319	134.0
304.263214	12.0
324.545715	11.0
377.449585	11.0
383.220245	99.0
383.247894	59.0
385.446411	32.0
439.230194	11.0
481.407776	11.0
484.306763	11.0
540.004456	11.0
747.909668	11.0
843.911255	11.0
868.87738	11.0
936.784058	11.0
940.826416	11.0
989.855103	11.0
1013.375977	11.0
1148.156494	11.0
1150.179688	11.0
1214.702148	11.0
1269.700195	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225434
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163168 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-19(2)11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,20H,7-12H2,1-2H3
INCHIAUX=YHKDLNDQBKTPFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225434
SCANS=13951
39.023697	73.432648
41.040581	105.736839
42.034134	526.869934
44.050102	613.598877
46.065578	280.168549
55.054348	288.601898
56.049637	278.668549
58.040489	45.625332
58.065716	17266.541016
58.074505	72.872215
58.079815	13.132004
65.038605	195.110611
67.054756	2635.634277
70.066124	481.349121
72.081039	190.414032
77.03846	203.857498
79.054375	171.973862
84.081108	3201.489014
86.096146	1154.010132
87.069099	109.271873
91.054588	3126.70166
93.070755	981.153625
95.085793	3149.866455
102.091591	5782.980957
102.104683	56.751431
105.071617	293.150635
107.050835	260.08963
109.066216	90.360535
115.05571	60.628723
117.071022	379.385803
119.048744	100.590202
119.060387	169.573654
119.085373	652.080872
121.065071	906.740295
129.070694	147.521454
133.066147	213.677612
145.064316	83.488602
147.081329	1039.30896
159.083862	95.016609
183.118515	101.129822
196.134674	529.518799
196.867889	17.68141
227.143677	1290.629639
290.210968	5490.303711
290.230682	195.110565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225435
PEPMASS=387.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganetespib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1
INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225435
SCANS=13952
57.033653	32.492161
81.068985	25.61084
95.084946	77.054451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225436
PEPMASS=365.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganetespib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1
INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225436
SCANS=13953
77.039764	139.647217
96.0438	35.047298
103.055542	213.033386
118.065605	202.985245
130.065201	465.551025
136.039978	39.744667
138.091415	58.147091
145.063873	26.91301
145.075668	158.770309
146.083588	341.500519
147.056946	61.732437
151.049591	96.274521
160.08812	71.14344
162.055405	67.107727
173.072113	127.192978
238.094788	21.672319
280.107666	179.649246
306.083191	52.532928
307.145691	90.098083
322.156921	129.057541
323.108154	393.957184
323.114471	567.602356
323.12851	87.925743
348.138458	35.57497
365.16153	1523.613892
366.15567	46.598076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225437
PEPMASS=318.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163237 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)13-17(22)14-23-20-8-6-5-7-18(20)19-12-15-9-10-16(19)11-15/h5-8,15-17,19,22H,3-4,9-14H2,1-2H3
INCHIAUX=NZQPNSJHDFVFDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225437
SCANS=13954
37.023651	35.070244
39.024326	30.45665
41.039558	155.855164
42.034325	126.756058
44.050041	308.420105
46.066357	182.598022
55.054901	376.283081
56.049927	401.672272
57.034546	98.435631
57.070168	71.913033
58.065605	3376.445557
59.050415	48.006428
65.038383	125.918129
67.054619	1539.702393
68.049309	105.131638
69.069588	86.375999
70.065773	109.166679
72.081184	2489.219482
72.084549	11.432856
74.09671	446.179077
77.038651	256.445984
79.054138	124.436569
81.070404	45.430477
82.065254	89.634178
83.086052	25.223322
84.081032	1977.75
84.086731	45.92905
86.0354	46.420712
86.096756	16096.669922
86.105652	104.431938
86.109726	102.806236
86.942833	12.581656
87.0746	29.025751
87.092697	96.59745
91.048126	60.624302
91.054657	2518.764404
93.070343	560.508484
95.08577	2403.893066
95.092148	63.10239
95.099609	11.326878
98.096657	750.052917
100.116447	64.305046
102.091423	1460.483521
103.054428	33.58115
105.070267	216.204102
107.050102	172.836075
112.112335	2632.51416
112.119362	102.364136
114.127655	931.543396
115.054398	14.159079
117.072487	35.874218
119.060143	87.077553
119.086189	132.543686
121.065369	1291.237793
130.123047	2787.777344
130.135406	31.92948
131.047775	50.367664
133.064667	58.620693
141.07016	70.080429
142.076416	33.583191
147.080307	392.173981
149.095245	56.163105
181.102768	45.127487
183.117477	59.672264
201.128754	48.732758
202.133453	41.786049
224.165466	172.520767
227.140228	117.542099
227.144241	488.81189
300.226929	56.774292
300.234772	155.782471
318.242737	8186.3125
318.257843	120.047592
318.264252	68.190163
318.282959	44.765026
318.303864	22.564178
319.816681	15.242899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225438
PEPMASS=549.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2239633A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1
INCHI=InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
INCHIAUX=YTEVTHHGQMUPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225438
SCANS=13955
40.152359	32.073402
43.018192	32.101089
59.049683	423.315552
69.034302	187.547028
69.503624	11.693585
85.06707	20.563005
91.055618	28.463636
92.062004	36.326435
104.047928	22.253761
104.062004	256.923492
117.070885	53.007626
118.065338	138.75824
119.072456	538.769775
120.056183	67.979713
120.0812	2715.031006
120.09021	158.164413
130.064529	40.542244
131.085648	30.414223
132.055374	23.635963
132.09317	206.127518
132.099854	39.730427
134.060745	686.250977
134.07048	220.703537
144.057358	41.274967
159.068024	37.228546
160.11174	53.888988
162.065994	1602.962891
163.063751	44.695007
163.076813	85.563553
164.082535	310.34494
176.0802	48.477287
186.049561	35.329464
188.099655	27.608595
188.10704	208.193359
189.105225	39.115894
205.111755	52.72813
206.118393	582.10022
206.122604	42.787148
221.021606	64.397766
223.014404	31.083914
236.108566	88.343521
238.12381	20.716213
264.116364	19.761847
265.117676	37.002453
265.121674	20.151773
266.126648	49.847656
267.135559	872.238953
267.140411	66.249352
267.271606	11.302896
268.132477	22.856808
281.141998	109.610474
309.135132	69.693932
310.140259	142.090256
339.184753	31.472042
346.100555	43.587234
349.161163	38.039024
349.170776	32.436275
350.174072	1760.31897
351.169739	55.294258
351.182281	129.326492
368.162598	44.892544
368.184509	6392.80957
368.204102	47.968323
368.215179	57.429379
368.234924	23.850529
368.242493	15.149975
382.07901	245.882584
464.071289	25.81768
549.270386	17.129791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225439
PEPMASS=501.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW-â€?àö¬¢¬¨â??Ѭ¨â??ÂŁ1843 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c3cc(CNc4cc5c(cc4)C(=O)N(C(CCC(=O)O)C(=O)O)C5)ccc3ccc2[nH]1
INCHI=InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)
INCHIAUX=BRVFNEZMTRVUGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225439
SCANS=13956
91.05825	61.017975
149.068039	88.997559
155.048065	171.150772
158.084869	207.564407
161.069855	63.132404
162.465378	48.538635
168.080551	26.001678
182.059906	221.313248
186.078644	50.065533
199.085907	62.648834
209.083038	76.097176
223.074982	147.9841
223.086594	17239.888672
223.834641	12.261845
224.02861	19.06008
224.140686	30.181782
224.276642	35.998627
261.10376	308.397003
307.108215	744.116028
307.11615	89.934692
326.125519	109.394257
328.143402	432.103851
371.151123	2607.847656
372.125854	39.868008
395.151245	45.188179
409.133728	72.165794
409.16626	9551.801758
419.151703	60.750954
437.161377	1922.480713
455.172882	2802.452637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225440
PEPMASS=282.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cycloheximide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
INCHIAUX=YPHMISFOHDHNIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225440
SCANS=13957
21.923962	11.0
29.18557	11.0
35.256008	11.0
38.03965	11.0
40.824577	11.0
43.017982	265.0
44.857559	11.0
50.888161	20.0
55.646523	11.0
57.032902	133.0
66.240059	11.0
67.053963	300.0
69.069847	160.0
76.733078	103.0
77.038811	160.0
79.053734	692.0
80.049469	147.0
81.070084	258.0
82.085777	11.0
83.013329	11.0
91.054138	468.0
92.115044	50.0
93.033829	125.0
93.068672	314.0
95.04731	114.0
95.084061	85.0
95.663857	29.0
103.055138	85.0
105.069489	684.0
107.048813	110.0
107.084579	536.0
108.07991	46.0
110.058052	105.0
110.062996	100.0
111.043243	214.0
117.067825	257.0
119.084251	251.0
121.028549	104.0
121.066566	135.0
122.060547	66.0
122.820007	11.0
123.046387	84.0
123.08123	60.0
124.046692	100.0
125.095398	348.0
128.063522	135.0
129.078613	112.0
131.08667	88.0
133.102966	230.0
134.634857	11.0
135.085358	136.0
136.045425	13.0
138.053574	216.0
138.343094	24.0
143.084457	155.0
145.099838	43.0
145.105515	100.0
149.057816	105.0
151.062561	95.0
151.427628	11.0
154.088959	100.0
155.082901	98.0
157.102051	66.0
158.552277	11.0
163.111435	82.0
169.100281	214.0
169.656799	11.0
173.142029	111.0
177.055359	76.0
177.128525	114.0
182.115021	102.0
183.091309	76.0
183.112564	93.0
184.37291	11.0
187.110596	107.0
193.211533	11.0
199.319412	11.0
201.123993	97.0
202.105225	20.0
205.124008	53.0
215.530365	11.0
218.153046	111.0
219.14006	84.0
247.137192	221.0
248.356186	11.0
306.255798	11.0
351.50528	12.0
352.035492	20.0
381.703186	11.0
388.520905	11.0
482.270081	20.0
483.070587	11.0
501.384521	11.0
534.40625	11.0
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601.049011	11.0
635.885803	11.0
639.916016	11.0
699.851013	11.0
772.178528	11.0
795.251953	11.0
808.540771	11.0
830.75238	11.0
873.198547	11.0
897.479187	11.0
961.340637	11.0
1030.358154	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225441
PEPMASS=401.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-260022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1
INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225441
SCANS=13958
39.022552	360.715851
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44.048702	111.993874
53.039261	98.303955
55.040722	81.593941
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103.053658	125.574005
107.085464	81.814636
109.04525	521.758484
110.084969	111.856865
110.096992	175.042023
111.091797	297.738831
112.091217	69.294334
112.099541	9831.232422
112.109283	113.972939
112.114777	80.92202
113.096634	103.928345
113.10537	201.567917
115.055	321.083191
115.123062	473.849854
125.106285	159.502151
127.050766	45.792961
127.123077	32894.339844
127.134087	168.585907
127.141403	90.83548
127.702103	21.704662
128.118622	29.77319
135.061478	321.718048
141.068451	290.866638
143.058685	52.410706
147.057037	25.50544
175.036163	1328.97876
189.052612	216.876755
191.057495	28.659372
201.051193	1162.597168
201.06221	144.697693
213.052368	371.916718
227.068497	615.253357
269.113007	177.516052
269.117035	183.513718
269.124969	78.800705
383.230408	4498.180176
383.251282	50.858425
383.276672	14.330497
384.257874	36.419502
384.593048	11.088589
401.241272	1806.9104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225442
PEPMASS=313.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ethopropazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
INCHI=InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
INCHIAUX=CDOZDBSBBXSXLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225442
SCANS=13959
23.147575	135.0
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86.165131	11.0
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136.008789	11.0
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157.975342	11.0
162.036758	588.0
164.047516	121.0
171.030212	97.0
179.711014	11.0
193.087112	75.0
196.500107	11.0
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198.037109	7360.125977
198.900558	77.0
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199.029953	150.0
199.048691	314.945007
199.057861	45.0
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206.095413	245.0
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240.085388	963.051086
240.269974	36.0
240.508606	47.0
241.483887	11.0
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255.314865	11.0
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276.32901	11.0
313.17688	81.0
317.595001	11.0
344.333801	20.0
344.520355	11.0
402.92984	21.0
551.075928	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225443
PEPMASS=543.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162899 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C(=O)C(Cc1ccc(OCCCN2CCN(C)CC2)cc1)NC(=O)c1cc(Cl)ccc1
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INCHIAUX=CVCPGYZJBSYCDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225443
SCANS=13960
23.979456	11.0
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1094.876343	11.0
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1248.073242	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225444
PEPMASS=360.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL649003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCSCC(=O)C1(c2cc(Cl)c(Cl)cc2)CCC1
INCHI=InChI=1S/C17H23Cl2NOS/c1-20(2)9-4-10-22-12-16(21)17(7-3-8-17)13-5-6-14(18)15(19)11-13/h5-6,11H,3-4,7-10,12H2,1-2H3
INCHIAUX=FDOYGLCMRDGPPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225444
SCANS=13961
26.981972	34.954868
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359.252411	17.166368
360.095581	1122.980469
361.106232	13.941709
362.09082	286.953735
362.096985	27.553207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225445
PEPMASS=382.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xaliproden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WJJYZXPHLSLMGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225445
SCANS=13962
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240.099319	1688.792969
240.119049	25.033848
382.17691	311.438202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225446
PEPMASS=346.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1
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INCHIAUX=QDVXEFAWVVRNFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225446
SCANS=13963
39.022282	103.211754
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69.069969	1080.703735
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278.030151	61.759045
278.040405	444.671326
280.035248	125.49408
347.254883	104.222702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225447
PEPMASS=361.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DHFR-IN-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1
INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225447
SCANS=13964
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83.023964	701.562744
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141.072922	212.772247
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147.080368	5874.375
147.090637	155.591293
149.059708	825.497131
150.101974	115.856331
151.097839	6798.822266
151.108521	46.245914
152.09256	103.405045
152.106415	231.502319
152.117523	127.719505
153.076996	4045.03833
154.074326	143.767456
155.092712	27231.882812
155.106003	150.759354
156.076019	112.171234
156.088898	240.340927
161.061386	46.476273
161.090744	60.325809
161.097351	88.829071
165.113495	2109.283447
166.08429	418.900848
166.093353	67.377174
166.121063	3517.776367
166.135391	70.950661
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167.115799	77.972832
168.103485	60.321892
177.113922	128.881546
178.097458	404.854034
195.124542	2799.155273
196.10788	72.015068
301.168091	235.872437
333.157013	74.788116
343.176575	1571.544922
361.187378	16954.613281
361.210968	75.689415
361.22641	47.905029
362.217987	68.912735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225448
PEPMASS=478.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=501010-05-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1
INCHI=InChI=1S/C24H33N5O4/c1-16(2)12-19(23(31)33-4)27-24(32)29-11-10-28(14-20-17(3)25-15-26-20)22(30)21(29)13-18-8-6-5-7-9-18/h5-9,15-16,19,21H,10-14H2,1-4H3,(H,25,26)(H,27,32)
INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225448
SCANS=13965
21.496513	11.0
26.291042	11.0
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253.321136	11.0
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352.011932	11.0
383.63266	11.0
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611.132996	11.0
694.410461	11.0
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711.600098	11.0
779.878723	11.0
781.897583	11.0
853.283264	11.0
901.49231	11.0
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957.254639	11.0
995.213501	11.0
1020.340637	11.0
1089.126099	11.0
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1259.037964	11.0
1265.018677	11.0
1266.739624	11.0
1298.414551	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225449
PEPMASS=456.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=501010-05-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1
INCHI=InChI=1S/C24H33N5O4/c1-16(2)12-19(23(31)33-4)27-24(32)29-11-10-28(14-20-17(3)25-15-26-20)22(30)21(29)13-18-8-6-5-7-9-18/h5-9,15-16,19,21H,10-14H2,1-4H3,(H,25,26)(H,27,32)
INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225449
SCANS=13966
42.032959	126.574661
44.048904	418.287231
54.033657	957.47644
58.067123	41.135704
68.049576	246.001846
71.060371	353.932739
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100.063118	601.556946
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105.069725	300.803314
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120.080826	3642.102539
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147.05928	172.88295
155.118057	89.534958
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172.07579	1933.830444
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175.123123	2319.504883
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191.128998	71.608376
192.077972	16.008556
194.115601	127.765907
215.141632	102.058708
217.098541	1431.87854
257.176514	2557.058838
267.158783	232.448212
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274.194153	122.11692
283.154175	183.433701
285.170746	5554.477051
285.183167	121.910225
287.064331	39.870277
302.186371	542.349121
334.21582	159.644669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225450
PEPMASS=357.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225450
SCANS=13967
39.021435	87.00708
41.037613	122.576378
43.016846	97.175461
45.033169	69.88163
59.048634	85.494614
66.046303	42.144279
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71.056824	45.837887
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90.04641	21310.154297
90.056023	201.036697
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92.06218	114.157631
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106.06498	604.621521
109.064941	86.179077
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113.060783	44.130379
116.0504	89.314857
117.057297	100.648422
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118.050095	168.856857
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121.063217	79.210854
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134.060013	1521.735718
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166.088257	11.171908
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181.062408	112.181534
182.098007	53.878902
183.080688	36.795147
194.090149	42.370937
194.096619	409.013947
195.078232	20.314085
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207.102997	58.914722
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210.092422	124.068993
220.106522	103.615547
220.112564	150.782196
236.106689	64.419022
237.112045	78.73822
238.086853	1907.914429
238.102234	46.011505
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252.070633	61.926495
252.140869	16.270933
262.086273	63.150101
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296.128571	188.562958
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340.123016	42.256969
340.141235	55.960556
341.116364	23.069834
358.129059	261.490753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225451
PEPMASS=379.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225451
SCANS=13968
43.017277	76.421165
55.053593	18.089153
93.070084	67.662827
109.066711	56.352535
123.082008	51.487106
157.049438	80.812912
192.099731	14.508973
219.173126	17.550777
245.066803	276.304626
379.12796	1566.007568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225452
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163168 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-19(2)11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,20H,7-12H2,1-2H3
INCHIAUX=YHKDLNDQBKTPFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225452
SCANS=13969
43.041027	172.727554
58.064739	5180.243164
59.061581	111.248528
67.053925	584.82843
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91.054535	952.309875
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102.091415	1256.443359
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196.133179	75.640205
227.143387	293.385773
290.212006	1594.990479
290.227173	89.7435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225453
PEPMASS=365.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganetespib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1
INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225453
SCANS=13970
77.037628	58.391953
91.053894	56.5676
93.069427	71.828323
103.053238	157.872162
118.050987	52.860806
118.064613	345.95343
124.038925	113.371925
130.065521	425.802856
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134.020889	55.106949
144.075104	50.172489
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160.087555	79.666527
173.057693	118.355904
173.067352	95.382881
188.081848	42.145088
280.102203	74.077805
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306.086517	103.011879
322.155396	119.890694
323.113892	1181.602539
323.122345	84.504288
324.112244	70.939865
348.131378	36.898819
365.160095	1984.662354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225455
PEPMASS=318.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163237 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)13-17(22)14-23-20-8-6-5-7-18(20)19-12-15-9-10-16(19)11-15/h5-8,15-17,19,22H,3-4,9-14H2,1-2H3
INCHIAUX=NZQPNSJHDFVFDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225455
SCANS=13972
21.502342	11.0
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319.195221	27.0
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351.305084	11.0
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838.956909	11.0
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1022.770142	11.0
1134.133667	11.0
1213.758911	11.0
1255.719116	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225456
PEPMASS=549.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2239633A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
INCHIAUX=YTEVTHHGQMUPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225456
SCANS=13973
69.034988	122.720825
120.081154	1271.036865
162.067078	343.864899
350.172089	287.809235
368.184631	1845.838013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225457
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW-â€?àö¬¢¬¨â??Ѭ¨â??ÂŁ1843 [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=BRVFNEZMTRVUGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225457
SCANS=13974
55.049004	10.083966
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186.079666	108.064903
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201.104187	45.0513
223.086685	14461.115234
223.11026	22.450871
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233.092865	38.928249
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261.101471	333.152374
285.138885	63.332836
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307.106903	517.745239
326.206024	30.840881
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371.149994	2203.518066
372.139526	74.037247
381.169983	108.322021
408.103912	15.43783
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409.187073	199.531372
437.16153	1167.307007
438.149567	49.279114
452.098572	11.377501
455.171783	2335.850342
455.19754	24.977631
501.176422	79.550743
569.410339	18.038799
574.322998	22.825308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225458
PEPMASS=282.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cycloheximide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
INCHIAUX=YPHMISFOHDHNIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225458
SCANS=13975
23.580042	11.0
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953.382629	12.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225459
PEPMASS=313.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CDOZDBSBBXSXLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225459
SCANS=13976
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225460
PEPMASS=543.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225460
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225461
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225461
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332.062164	667.716736
332.073547	93.2967
332.084686	92.325027
334.060974	286.597107
360.095001	1392.340942
361.090973	42.545574
362.089508	259.974152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225462
PEPMASS=382.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Xaliproden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cccc(C2=CCN(CCc3cc4ccccc4cc3)CC2)c1
INCHI=InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
INCHIAUX=WJJYZXPHLSLMGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225462
SCANS=13979
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1240.826416	11.0
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1266.738647	11.0
1285.903687	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225463
PEPMASS=346.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162832 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2ccccc2C)c1
INCHI=InChI=1S/C19H20ClNOS/c1-13(2)10-11-22-18-12-15(8-9-17(18)20)21-19(23)16-7-5-4-6-14(16)3/h4-10,12H,11H2,1-3H3,(H,21,23)
INCHIAUX=QDVXEFAWVVRNFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225463
SCANS=13980
25.449852	11.0
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1016.452942	11.0
1028.565674	11.0
1044.076538	11.0
1221.803833	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225464
PEPMASS=361.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DHFR-IN-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(OCCCOc2ccccc2CCC(=O)O)c(N)nc(N)n1
INCHI=InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)
INCHIAUX=VDGXZSSDCDPCRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225464
SCANS=13981
22.100466	29.616499
48.649246	44.939671
55.015324	69.795197
56.048073	760.850342
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178.096268	385.404877
195.123764	3034.600098
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274.13623	103.009758
301.166229	287.16037
305.124176	30.692389
325.163177	43.341705
333.154297	22.139393
343.174927	1459.057495
361.187134	18844.75
361.206573	167.363708
363.048737	36.061016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225465
PEPMASS=478.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=501010-05-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1
INCHI=InChI=1S/C24H33N5O4/c1-16(2)12-19(23(31)33-4)27-24(32)29-11-10-28(14-20-17(3)25-15-26-20)22(30)21(29)13-18-8-6-5-7-9-18/h5-9,15-16,19,21H,10-14H2,1-4H3,(H,25,26)(H,27,32)
INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225465
SCANS=13982
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1236.471069	11.0
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1285.498169	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225466
PEPMASS=456.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=501010-05-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2c(C)[nH]cn2)C(=O)C1Cc1ccccc1
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INCHIAUX=DWKYALWDWAYMTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225466
SCANS=13983
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302.186157	424.12326
311.148132	65.302185
334.209076	150.143494
362.208771	78.456566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225467
PEPMASS=357.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225467
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236.106873	60.180466
238.086136	1729.845215
250.086304	30.13159
264.103699	478.291534
282.074524	41.189442
296.12973	75.040024
310.108917	410.385712
310.115601	17.762379
312.119324	96.636055
340.11792	4258.742676
340.132294	136.720886
358.128571	225.544083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225468
PEPMASS=379.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162865 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CN(c2ccc(OCc3cc(C(N)=O)ccc3)cc2)C(=O)O1
INCHI=InChI=1S/C19H20N2O5/c1-24-12-17-10-21(19(23)26-17)15-5-7-16(8-6-15)25-11-13-3-2-4-14(9-13)18(20)22/h2-9,17H,10-12H2,1H3,(H2,20,22)
INCHIAUX=KHRGAYCNEDJPPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225468
SCANS=13985
97.064125	61.700802
123.081108	67.207962
137.100388	26.671616
157.049469	138.735229
245.066467	219.740402
379.111847	39.525826
379.126282	1572.697998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225469
PEPMASS=401.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-260022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1
INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225469
SCANS=13986
39.020077	181.366776
41.035126	177.457047
42.030933	331.334808
53.037304	64.467995
55.052391	207.64505
56.04808	1029.907959
58.063511	524.074829
67.053093	549.231384
68.25518	51.187832
69.069115	115.752373
70.06414	878.062561
70.06971	35.714378
71.073448	254.411636
71.081535	51.409779
77.037148	146.349075
79.053383	610.808228
81.06929	3599.662842
83.084305	62.1954
84.003151	57.519619
84.080246	30831.564453
84.090317	370.113403
84.226295	18.640015
84.40522	10.304736
84.613182	15.798476
84.81337	22.905422
84.857452	28.534855
85.05043	10.80441
85.075905	286.170105
86.09584	2176.352051
86.100174	38.922131
86.430153	12.618725
91.053215	198.060989
93.070343	145.527618
94.064896	61.653881
96.079926	145.56311
97.075394	1025.536499
97.082504	76.33448
98.096642	286.098999
99.079033	330.38858
103.053261	143.480362
107.085381	78.296608
109.044754	469.141663
110.097511	151.263092
111.090775	186.107132
112.099098	8886.983398
112.11116	308.495178
113.097015	94.62883
115.054771	403.026215
115.121483	606.480469
125.106842	93.250053
127.052696	115.011604
127.12307	28578.005859
127.135788	262.198334
127.18335	14.69584
127.259125	34.839516
127.402191	16.958475
127.919235	24.272692
127.956276	76.019073
128.060394	51.046337
128.666061	16.769754
135.059738	243.303207
141.072479	85.494072
143.060471	32.898579
147.056793	52.381561
175.037552	1469.880249
189.05162	145.941345
201.051239	513.978821
201.056213	140.267014
213.053528	335.28717
227.068512	545.393066
269.112976	204.384872
287.135895	116.995628
383.230743	3753.733154
383.257202	30.130178
384.249115	131.472382
401.027679	12.215051
401.242126	1717.008057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225470
PEPMASS=383.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-260022 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(c2cc(OC(F)(F)F)ccc2)C2(O)CCCCC2)CC(C)N1
INCHI=InChI=1S/C21H31F3N2O2/c1-15-12-26(13-16(2)25-15)14-19(20(27)9-4-3-5-10-20)17-7-6-8-18(11-17)28-21(22,23)24/h6-8,11,15-16,19,25,27H,3-5,9-10,12-14H2,1-2H3
INCHIAUX=ZNDZJNVJUAKEQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225470
SCANS=13987
84.079918	495.359406
109.044838	149.697662
112.098824	175.699692
127.122757	720.664001
201.050812	133.159454
383.227966	100.862457
384.271027	32.156139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225471
PEPMASS=290.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163168 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C18H27NO2/c1-19(2)11-15(20)12-21-18-6-4-3-5-16(18)17-10-13-7-8-14(17)9-13/h3-6,13-15,17,20H,7-12H2,1-2H3
INCHIAUX=YHKDLNDQBKTPFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225471
SCANS=13988
42.031307	459.99472
44.046947	381.594482
46.062675	116.917679
55.05394	100.628548
56.049717	171.719391
58.063549	7811.939941
58.072968	52.731144
67.053505	943.056458
70.064537	167.648819
77.038681	166.277374
79.054192	106.685722
84.079781	1060.096436
85.048546	10.569749
86.095299	297.912811
91.053726	2048.789062
93.070168	216.263992
95.084831	952.898376
102.090706	1687.635742
102.099098	107.650444
105.070206	169.662201
107.0495	110.46553
119.086693	143.823593
121.064613	621.408752
147.081573	278.00528
161.095718	97.290756
178.122742	131.673965
196.132507	75.035278
201.12355	135.393356
227.142487	432.055542
290.211487	1834.01062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225473
PEPMASS=365.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ganetespib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(O)cc(O)c(-c2n[nH]c(=O)n2-c2cc3c(cc2)n(C)cc3)c1
INCHI=InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
INCHIAUX=RVAQIUULWULRNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225473
SCANS=13990
77.038849	60.684013
79.021446	78.963516
96.044518	75.5606
118.06591	255.545258
121.062279	122.018547
130.065872	209.123337
136.047165	78.288628
145.075119	465.876068
160.08696	65.145523
173.058319	239.361771
280.108093	127.356529
281.099792	65.206322
306.08548	261.764832
323.113251	1270.403931
323.156891	56.71722
365.160889	346.792725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225474
PEPMASS=318.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163237 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(O)COc1ccccc1C1CC2CCC1C2
INCHI=InChI=1S/C20H31NO2/c1-3-21(4-2)13-17(22)14-23-20-8-6-5-7-18(20)19-12-15-9-10-16(19)11-15/h5-8,15-17,19,22H,3-4,9-14H2,1-2H3
INCHIAUX=NZQPNSJHDFVFDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225474
SCANS=13991
20.233261	27.48867
23.618029	33.17952
25.649395	36.624908
39.020695	98.442924
41.035717	176.338577
42.030914	131.005051
44.046425	535.466858
55.052444	472.597656
56.047832	936.833679
57.06805	101.66198
58.063614	3787.190186
58.071926	34.676155
59.047771	61.578014
59.06485	35.049778
65.038063	95.704811
67.053047	1834.984009
67.058411	33.140739
67.064392	13.058336
68.048561	54.036407
69.068474	140.119278
70.063751	200.93222
72.079926	3027.630859
72.090309	44.1633
73.08744	61.606812
74.095497	421.530701
77.037865	178.469009
79.052269	65.121864
82.064445	30.633579
83.072365	61.707218
84.080315	1997.494873
84.089638	42.412785
85.17115	14.344007
86.096001	20087.089844
86.106522	140.045578
86.525383	13.440113
86.835098	22.773067
87.036369	14.478227
87.092888	37.196178
91.053581	2975.541504
91.064613	96.398453
93.069885	909.219055
95.085205	3123.781006
95.094231	97.469879
98.095947	483.931702
100.111748	222.061157
102.091003	1883.052124
102.09977	56.611969
102.995094	14.646856
103.089806	100.14666
105.068909	196.734863
107.04821	176.384567
108.729439	11.819621
109.065445	142.645477
112.111748	3153.788086
113.122818	67.76828
114.127533	1224.841553
115.054749	92.087639
117.069649	103.546089
119.048195	54.966999
119.085846	257.25174
121.064217	1329.259521
121.076622	76.453011
128.06163	60.474976
129.071747	65.099083
130.122498	2908.424805
130.811584	29.973221
131.0495	44.713234
133.060898	42.667931
135.080109	110.732292
142.080338	56.432274
147.079865	519.810181
155.086761	72.018951
201.127289	112.481689
204.137848	31.261395
206.152451	127.101746
224.162842	279.351715
227.142883	567.841431
272.199524	53.528175
300.232056	409.833832
318.230927	189.099014
318.242371	10601.06543
318.255157	45.672028
318.264709	120.743797
319.575623	19.129961
321.018066	10.580325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225475
PEPMASS=549.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2239633A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(NS(=O)(=O)c3ccc(Cl)s3)nn(Cc3cccc(CNC(=O)C(C)(C)O)c3)c2ccc1
INCHI=InChI=1S/C24H25ClN4O5S2/c1-24(2,31)23(30)26-13-15-6-4-7-16(12-15)14-29-17-8-5-9-18(34-3)21(17)22(27-29)28-36(32,33)20-11-10-19(25)35-20/h4-12,31H,13-14H2,1-3H3,(H,26,30)(H,27,28)
INCHIAUX=YTEVTHHGQMUPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225475
SCANS=13992
41.035786	16.082464
51.017601	15.51627
59.04797	36.777771
59.048302	293.328186
69.032104	147.741516
69.038406	20.187725
77.038094	75.021126
80.048508	29.184963
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104.062202	221.38295
105.058617	16.833006
107.061714	20.692369
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119.035812	24.648727
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120.055855	11.620508
120.072525	29.430496
120.080437	2894.584961
120.088524	76.377991
120.097809	33.908981
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162.066055	1557.945679
163.066071	53.208614
176.081329	93.756821
188.107025	70.355042
205.109863	68.726967
206.117081	801.111877
221.014023	28.756319
221.021271	46.581161
221.083267	26.507887
236.106308	18.950382
249.100922	19.566637
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264.113495	37.354744
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310.142334	149.260468
346.104858	28.355522
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349.170074	25.285046
350.173859	1643.045776
350.200562	21.776522
351.174225	168.77066
367.174561	86.785423
368.169312	12.948314
368.184204	6418.310547
368.202942	74.096222
368.268982	15.986533
369.880127	14.208962
369.998749	11.009198
370.178711	38.236015
370.607147	10.741727
382.066345	20.512573
382.075531	180.50589
382.095825	22.337486
503.095276	16.739744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225476
PEPMASS=325.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225476
SCANS=13993
65.038307	1386.63623
77.038849	102.194878
90.033585	788.901184
92.04924	9731.25
92.064392	23.862074
120.044022	22854.529297
120.059174	140.517761
123.07914	115.312958
140.028214	99.46656
146.023773	1608.645386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225477
PEPMASS=421.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIFLAMIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F
INCHI=InChI=1S/C17H10F6N2O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)25-16(24-13)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25)
INCHIAUX=XUOAKFNMJMYKBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225477
SCANS=13994
95.029068	145.360733
121.032722	315.087585
123.024452	389.946594
134.034927	60.430309
135.049088	71.295593
154.995972	71.326973
201.052612	124.401543
214.058914	26548.798828
214.075989	154.728256
229.069809	453.108704
255.073654	634.550659
256.068542	43.783096
256.08075	37783.339844
256.099396	121.144775
256.213318	17.819866
256.556122	31.076855
258.341064	43.774914
272.075073	464.264465
302.034515	19.157578
303.026917	230.118484
303.040588	2949.892822
303.053772	161.90097
357.0849	131.616089
421.043427	7119.359375
422.417938	28.630024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225478
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)
INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225478
SCANS=13995
55.054161	2224.136475
57.033245	354.25293
57.057117	284.997772
72.080856	8252.121094
72.089211	173.62587
82.037735	80.076523
84.080856	761.963257
110.034386	3747.226807
135.029663	10466.859375
135.034241	34.362396
152.056427	25224.789062
153.041153	929.684937
186.111023	53.163956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225479
PEPMASS=268.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azacyclonol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1
INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225479
SCANS=13996
38.017479	63.155495
39.024334	72.565514
41.0252	76.293564
42.033966	950.901978
44.049541	1276.612793
44.054737	119.602043
55.053833	149.489594
56.049213	2135.244873
56.058224	45.898083
65.038139	1762.520996
67.041252	175.30014
68.049072	746.020874
70.065529	327.584381
77.038284	1362.679565
79.053772	1069.5896
80.048782	340.038147
82.064972	3712.593262
83.061707	27.419403
84.080124	80.496513
90.9991	11.069209
91.008659	71.281509
91.015823	54.048119
91.032265	70.386887
91.053841	36529.519531
91.065521	227.406235
91.57579	11.824355
91.657372	15.926821
91.832016	19.529505
91.962883	16.435497
92.474701	11.691134
95.04937	92.065033
102.046684	58.890587
103.053856	2746.236084
103.064156	129.570862
105.069717	5727.314941
105.083702	57.658108
115.053658	3703.310791
117.057388	665.036743
117.069679	2530.695312
118.078156	71.634972
127.054161	1743.579346
128.010468	34.029018
128.061691	12071.386719
128.077362	54.951557
130.071564	40.542442
130.07962	107.521149
131.068817	49.703178
131.085922	177.107285
132.071732	50.20628
132.080627	3541.939209
141.069702	548.633911
141.07991	10.478907
143.085281	9570.125977
143.10939	36.223061
144.080994	213.740387
145.063995	120.606873
145.101761	41.671741
146.090149	20.754812
152.063263	603.03595
153.070709	35.693775
155.060791	263.563629
155.083664	166.021591
165.070526	979.385193
166.068161	32.597961
167.085846	2737.6875
172.111908	183.961823
178.077057	424.639557
181.101196	2119.038086
190.079178	30.881697
191.085281	161.299194
192.090897	87.75766
193.101074	62.530842
204.08931	64.660133
204.097046	44.511192
205.102051	315.689758
207.118179	362.198212
219.117294	295.693359
221.13237	68.139595
222.129196	65.64962
250.159439	3503.544678
250.171585	99.520355
250.180847	60.421753
251.154892	32.242889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225480
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225480
SCANS=13997
67.052872	63.0
84.080025	270.0
94.831192	11.0
95.059219	88.0
121.019554	11.0
123.080879	14.0
124.090073	78.0
167.970978	11.0
173.131454	11.0
183.088989	77.0
199.119781	106.0
202.122986	57.0
210.564911	11.0
215.009521	11.0
221.043671	91.0
232.154816	69.0
240.136093	79.0
245.087448	118.0
257.165253	43.0
267.15625	87.0
270.170807	86.0
271.178223	173.0
283.111176	11.0
289.92749	20.0
299.199982	94.0
301.208282	33.0
301.216461	74.0
321.790192	11.0
327.193909	84.0
382.777344	11.0
456.580139	11.0
517.159729	69.0
520.719727	11.0
532.191101	379.0
534.166565	83.0
534.187012	208.0
539.523254	11.0
679.71521	11.0
690.320557	11.0
712.615845	11.0
732.576477	11.0
997.059937	11.0
1137.427002	11.0
1163.722778	11.0
1166.403198	11.0
1175.604492	11.0
1210.103027	11.0
1259.150024	11.0
1292.381714	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225481
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOPAMANTINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225481
SCANS=13998
53.033871	12.145758
55.054741	40.064499
65.03791	110.01506
67.054443	210.951324
69.069542	51.596916
77.038155	167.03067
79.053635	581.409302
81.070312	230.617767
91.053978	1788.642212
91.061058	35.58754
93.069572	904.07782
107.085617	481.526337
109.064812	87.957733
119.04866	440.730774
119.057266	33.212505
119.200966	22.694059
135.116577	6103.59668
135.126373	137.144165
135.134705	25.50848
137.059799	944.33136
137.067825	30.731943
180.136734	73.824707
316.191803	306.323242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225484
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225484
SCANS=14001
77.037712	223.729156
80.050026	226.831741
91.053886	98.159904
104.051743	82.792374
140.049301	456.287567
141.07019	82.807869
152.061874	372.297852
153.069382	2021.598511
163.052582	119.303078
166.067719	240.458298
178.077194	2028.109863
180.080536	4958.286621
185.046402	176.13179
187.045517	102.887825
190.065399	3849.273438
203.059402	237.041824
205.076553	563.960999
206.083923	1533.227661
207.091904	10434.081055
235.099426	1767.713867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225485
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225485
SCANS=14002
207.101181	363.820709
221.115601	101.699104
225.107437	656.075012
239.125137	8373.633789
423.235291	7826.571289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225486
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225486
SCANS=14003
38.520515	11.0
39.023186	325.0
43.018475	99.0
45.032837	104.0
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55.054016	429.0
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81.06868	816.451904
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97.063431	90.0
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105.068687	36.0
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111.078453	77.0
111.610306	11.0
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123.079132	142.0
125.060776	179.0
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139.12529	74.0
143.070999	109.0
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163.107132	108.0
167.102921	91.0
181.122131	258.0
279.570587	11.0
312.437775	11.0
354.366913	11.0
481.132019	11.0
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492.665527	11.0
900.490967	12.0
906.590515	11.0
1177.134277	11.0
1280.55188	11.0
1285.570068	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225487
PEPMASS=520.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KF-41399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1
INCHI=InChI=1S/C27H26BrN3O3/c1-15(14-29(2)3)34-21-12-8-10-18(28)22(21)17-13-20-23(16-9-6-7-11-19(16)30(20)4)25-24(17)26(32)31(5)27(25)33/h6-13,15H,14H2,1-5H3
INCHIAUX=OWYMBHYMRQFNJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225487
SCANS=14004
43.055618	70.581398
44.049339	266.562225
56.049305	623.067261
58.065468	198.816513
71.072594	3546.225342
83.085304	46.463749
84.080879	605.358704
86.096161	16041.670898
86.107582	79.776749
86.159584	26.430975
395.138702	101.731224
418.040497	41.4091
420.039459	118.049377
520.120361	410.274719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225488
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
INCHIAUX=FRQMUZJSZHZSGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225488
SCANS=14005
43.017765	1680.379761
55.01833	609.343933
55.054199	1161.472778
59.048584	222.081009
65.038162	93.100105
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69.069542	671.207764
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81.07621	97.051132
83.049164	1256.9104
87.043259	134.526108
91.05471	1181.578369
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95.049492	588.708313
95.085281	3189.149902
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97.802925	11.525027
105.06958	2002.061646
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107.049423	346.012939
107.085075	1184.614746
108.05484	418.364807
109.101669	475.479279
111.079819	371.400421
115.054329	188.302475
117.069679	397.535889
119.085251	1514.247314
121.064087	382.92868
121.100853	498.405823
123.080437	24677.732422
123.091377	180.175934
131.086014	445.846161
133.100479	804.096985
135.080963	534.960693
135.117004	385.855225
137.096451	1788.234619
142.075333	155.497299
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147.082397	81.625137
147.117416	558.988892
149.097443	148.227936
155.088394	79.299248
156.094528	122.250267
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161.134216	294.45694
162.098709	92.74865
163.110901	519.706116
163.149261	158.779602
165.128296	89.800865
171.117462	621.859802
173.133652	709.937317
175.111084	350.096863
175.151596	270.205597
177.126923	335.620819
183.11525	204.455872
185.132446	426.486725
187.11171	197.779602
187.148529	170.579391
189.128342	413.927429
191.142654	364.78067
197.133957	244.479279
199.148499	489.646393
203.146515	185.749725
206.162216	68.424919
209.132629	91.174652
211.147659	200.081009
213.125916	109.451561
214.136017	256.123505
215.179977	78.600647
225.162964	257.413452
227.142395	150.021255
229.158859	164.871094
239.142609	303.815369
241.201172	142.830734
251.17984	215.379227
253.156067	82.124596
255.173035	112.173569
257.154694	540.129822
258.168671	62.198059
266.203583	147.199142
267.208069	656.280396
269.189911	114.75296
275.164154	380.3927
284.212799	137.898819
327.232239	445.987061
345.230713	139.204529
345.250702	337.221771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225489
PEPMASS=501.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225489
SCANS=14006
36.717323	11.0
55.787334	104.0
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88.806076	11.0
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95.049583	676.21698
99.769806	11.0
105.069824	266.0
106.38324	35.0
107.048668	11186.033203
107.05658	98.0
108.125275	31.0
108.54377	39.0
109.102463	113.0
110.067574	124.0
113.059639	348.0
118.985924	45.0
119.013336	11.0
119.049095	743.190735
119.085312	32.0
119.575996	11.0
120.520744	28.0
123.042549	334.0
133.066498	462.050446
135.042969	71.0
136.323685	11.0
146.073593	120.0
147.117584	134.0
160.088379	85.0
164.029129	81.0
165.052582	144.0
166.020508	129.0
173.096329	98.0
175.109085	325.0
184.966064	11.0
229.059021	77.0
259.115875	59.0
279.06601	127.0
280.077179	131.0
280.09082	85.0
281.084808	1676.478394
281.454041	12.0
282.076233	90.0
292.078918	72.0
368.073517	34.0
369.116821	41.0
370.122345	76.0
385.103912	32.0
386.121063	578.0
387.146973	35.0
389.121094	94.0
492.553986	11.0
523.605286	11.0
530.296814	11.0
769.573547	11.0
921.042725	11.0
1042.862793	11.0
1144.875977	11.0
1160.537109	135.0
1224.591675	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225490
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)
INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225490
SCANS=14007
43.017517	17.914103
55.054649	197.475128
55.061939	22.913506
56.049805	32.883709
57.033676	87.225952
64.704758	11.388416
72.081009	832.518921
72.085335	18.71291
84.081429	137.966629
87.044441	37.530014
87.905312	10.583682
96.99662	19.326771
109.052917	12.121224
110.034729	432.169464
116.966537	12.679754
119.035141	17.776979
134.046906	30.390818
134.980789	19.743746
135.029877	901.465698
152.056595	2807.103271
152.066757	51.260429
153.039856	58.528187
153.05452	57.655197
175.012314	13.647629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225491
PEPMASS=325.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225491
SCANS=14008
24.582546	11.0
43.017071	101.0
46.125549	11.0
65.039154	1037.0
67.053413	41.0
71.075729	11.0
74.674049	11.0
76.767769	142.0
77.03772	86.0
79.053734	136.0
83.085114	75.0
83.60704	11.0
87.541206	120.0
90.033463	843.0
90.107857	67.0
91.054054	116.0
92.033821	24.0
92.049339	8046.0
92.056419	38.0
92.06546	96.0
93.014282	60.0
93.047974	106.0
93.070831	233.0
94.063911	102.0
105.404266	11.0
115.355057	11.0
119.085724	114.0
120.044434	20518.0
120.057777	102.0
120.716064	45.0
120.833435	13.0
120.999229	21.0
121.329277	65.0
121.680878	13.0
123.105675	16.0
124.081726	45.0
124.770233	11.0
125.096756	114.0
129.523346	11.0
133.028717	100.0
138.055344	416.0
145.026108	93.0
146.024124	1379.0
146.068237	11.0
147.169357	28.0
160.035431	219.0
162.052551	201.0
166.091644	80.0
168.02623	95.0
184.953476	11.0
188.033432	55.0
188.113129	20.0
238.156616	11.0
245.146469	86.0
289.056366	28.0
307.069855	104.0
307.168945	82.0
347.301086	11.0
469.524658	11.0
554.680725	11.0
682.167114	11.0
796.001953	11.0
899.033447	11.0
1048.972656	11.0
1103.836548	11.0
1243.855347	11.0
1268.325073	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225492
PEPMASS=421.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIFLAMIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F
INCHI=InChI=1S/C17H10F6N2O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)25-16(24-13)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25)
INCHIAUX=XUOAKFNMJMYKBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225492
SCANS=14009
32.688831	10.367517
113.040825	101.307655
121.030067	116.384697
121.03447	184.325333
123.026039	484.722809
127.002457	160.520584
165.003174	86.170746
214.059006	23491.886719
229.072952	246.340988
242.063354	140.656967
255.039948	103.589287
255.072708	531.22229
256.080902	35963.976562
256.101135	146.505386
257.020782	42.205101
257.102173	149.197281
257.332428	28.342007
270.060455	342.060364
303.040375	2854.239014
357.083221	236.127548
421.043976	8383.029297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225493
PEPMASS=268.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Azacyclonol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)(c1ccccc1)C1CCNCC1
INCHI=InChI=1S/C18H21NO/c20-18(15-7-3-1-4-8-15,16-9-5-2-6-10-16)17-11-13-19-14-12-17/h1-10,17,19-20H,11-14H2
INCHIAUX=ZMISODWVFHHWNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225493
SCANS=14010
21.837322	44.446705
29.961172	28.905867
38.378906	36.080364
39.022903	118.765747
41.038467	174.966446
42.03418	1284.110718
44.049908	1657.702148
51.023888	64.427139
54.046757	69.227074
55.054283	209.007477
56.049755	3289.333496
56.05722	95.212616
63.023182	51.029137
65.038834	2598.875
65.600044	24.431242
67.043381	329.922241
68.050293	1145.082642
68.714523	36.024811
70.065033	536.448303
77.038948	1314.369873
77.076683	82.120934
77.12735	44.180351
79.054726	1421.142212
80.049217	615.60376
82.065552	4671.328613
83.072533	88.336372
84.081398	195.029449
88.207718	34.15361
90.946983	42.747513
91.007988	22.34753
91.054337	48189.222656
91.066635	684.018677
91.257744	20.138348
91.33152	121.765518
91.337524	75.633141
91.601265	15.82131
91.76281	23.230251
91.849648	13.219253
91.902626	34.335709
92.200752	16.477232
94.656219	72.051796
102.04599	129.907898
103.054298	4774.533691
104.049995	61.833443
105.044319	161.37677
105.069847	7527.927734
105.080505	100.035812
105.795181	19.726393
106.065475	85.111511
114.953156	50.061298
115.054115	4465.827148
116.059998	348.903931
117.057495	989.034912
117.06971	2515.668457
126.044357	73.100929
127.054039	1872.317139
127.989662	30.045839
128.019135	37.530117
128.062042	13571.366211
128.071564	35.873451
128.076508	70.410942
129.261475	24.609758
130.074677	307.120575
131.438004	17.917522
132.081039	3198.922363
140.053452	30.101797
141.068985	395.471924
143.085907	9742.461914
143.099762	92.416695
143.112244	38.364227
144.079819	224.701614
145.065948	304.17572
152.061478	867.293457
155.059387	439.54483
155.086304	198.888214
165.070206	1323.169312
167.08548	3374.574951
172.110626	353.03125
178.076935	455.697784
179.07634	40.179104
181.101288	2185.304932
190.078491	57.356804
191.084305	396.944946
192.094162	40.884335
203.085739	33.618454
204.094315	246.834671
206.112732	51.650734
207.117554	278.188232
219.116119	385.365356
222.132492	203.134888
250.159073	3435.215576
251.18779	21.052555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225494
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225494
SCANS=14011
39.658169	10.528165
187.087006	10.528165
301.218109	234.281647
444.638611	10.471835
532.189514	505.188385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225495
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOPAMANTINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225495
SCANS=14012
55.054474	68.184509
65.038361	136.792572
67.054626	195.275314
69.070938	114.501701
77.038132	69.459457
79.05452	532.492981
81.070084	176.250946
91.054398	1937.606934
91.060066	97.78109
93.070091	994.24176
107.085983	583.789978
107.099281	16.178213
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119.049316	652.485535
135.117111	5707.511719
135.130661	54.066952
135.137375	37.497841
137.052124	14.020875
137.060425	808.294922
137.085419	18.209391
180.13884	191.750748
316.189209	367.936401
316.20813	29.218925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225496
PEPMASS=338.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOPAMANTINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225496
SCANS=14013
55.054794	68.816475
106.153778	11.067512
338.170776	171.96199
366.935791	15.337557
581.936401	10.533755
691.2547	14.662443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225497
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225497
SCANS=14014
67.042671	108.617386
77.038857	545.623718
80.049774	393.521484
91.053909	170.224915
105.044456	30.456871
115.054619	208.130859
128.973404	38.311768
129.020096	62.768375
129.044556	218.858521
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140.048553	482.519958
140.057297	122.726517
141.068665	110.524063
151.054886	32.117653
152.061172	339.409271
153.06955	2840.991943
154.063309	50.223309
157.054932	99.302704
163.054718	585.451599
165.070145	164.162613
166.069641	230.061722
166.07872	133.021805
167.071884	230.064026
168.066605	63.110172
171.069412	285.230316
177.066223	55.713894
178.064392	430.550232
178.077469	2091.425781
179.061432	78.801559
179.088989	85.46624
180.080811	5774.486816
181.073212	145.564514
185.04718	687.051758
187.043427	67.673836
189.056381	98.219925
190.065063	4222.918945
190.076981	84.573044
192.068481	1847.260742
192.082947	41.780605
195.0905	67.341415
203.057693	124.516052
205.075241	774.168945
205.085587	34.068943
206.083801	2940.88208
206.096481	77.319016
207.091431	14067.597656
207.11264	32.27676
208.224136	12.486847
235.090378	125.502678
235.097809	2626.813232
236.085434	59.555462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225498
PEPMASS=459.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225498
SCANS=14015
20.25087	11.0
21.258238	11.0
31.724918	11.0
54.019051	11.0
57.642467	11.0
65.974899	11.0
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73.624573	11.0
86.568184	11.0
94.944885	11.0
100.219452	11.0
119.08744	114.0
121.770988	11.0
128.260925	11.0
129.845291	11.0
137.817154	11.0
137.881699	100.0
141.24556	11.0
160.544098	12.0
165.127548	112.0
166.36705	11.0
166.545364	11.0
169.086563	89.0
183.818878	11.0
191.338654	11.0
207.09024	118.0
229.078079	51.0
241.298447	11.0
245.690231	11.0
250.628601	11.0
270.015961	11.0
309.087769	11.0
314.634918	11.0
321.165192	11.0
325.49176	20.0
354.042084	11.0
360.489929	11.0
384.826996	20.0
385.690186	11.0
416.109863	60.0
432.756744	11.0
439.539856	11.0
452.408691	11.0
646.274353	11.0
710.731995	11.0
741.130676	11.0
779.041992	11.0
779.726013	11.0
816.049377	11.0
830.506042	11.0
978.533264	11.0
999.493347	11.0
1031.48645	11.0
1105.46521	11.0
1139.32959	11.0
1208.2854	11.0
1218.702637	11.0
1245.559692	11.0
1274.93396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225499
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225499
SCANS=14016
207.098541	170.080109
225.108688	386.914154
239.125458	3525.645264
379.246063	46.996567
423.236145	3077.140381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225500
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225500
SCANS=14017
38.015182	25.236528
39.025284	113.424698
41.038994	48.703487
43.018646	741.879211
43.054863	108.865356
53.038879	56.684757
55.0187	216.120819
55.054611	2171.033447
57.033752	483.885071
57.070316	169.042862
59.049431	30.209387
67.054489	1083.806396
67.064667	80.739723
67.797256	16.39349
69.033867	1553.960693
69.070015	1640.007935
69.076508	17.2272
71.049812	556.628906
75.045601	34.716568
77.038887	122.540543
79.054443	1948.279175
81.070023	3694.322754
81.081306	112.638901
83.049217	1013.485229
83.085701	813.807129
85.030472	18.135323
85.064812	380.880341
87.044914	154.858002
91.053612	393.625671
93.056725	41.521664
93.070099	2714.917969
95.086227	199.013351
97.064774	1433.906494
97.074211	65.460403
97.101212	1232.611572
99.042892	73.775276
99.08226	14.773142
105.044678	39.939632
105.070526	209.144547
107.08567	2949.145508
107.10482	40.832516
108.409477	11.74516
109.064835	99.185684
111.080864	1714.288086
121.101196	484.548431
121.791786	21.106632
123.081604	155.363068
125.059563	1961.360596
125.096207	4825.161621
135.116898	458.582153
137.097534	68.029686
139.111664	408.064941
143.07048	916.420654
143.084335	79.64296
145.101227	81.237701
149.098251	66.508347
153.127396	43.706799
163.112045	392.117615
167.106247	714.277039
181.122742	1204.566895
185.117264	131.75325
199.13533	278.772797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225501
PEPMASS=520.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KF-41399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1
INCHI=InChI=1S/C27H26BrN3O3/c1-15(14-29(2)3)34-21-12-8-10-18(28)22(21)17-13-20-23(16-9-6-7-11-19(16)30(20)4)25-24(17)26(32)31(5)27(25)33/h6-13,15H,14H2,1-5H3
INCHIAUX=OWYMBHYMRQFNJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225501
SCANS=14018
42.0345	196.866928
43.04258	214.468582
54.047592	50.506676
56.049622	685.062134
70.06501	301.34375
71.073174	3675.181641
71.503708	20.279297
84.080307	573.085938
86.096687	17426.373047
86.108162	171.513733
339.124847	159.348541
418.044006	108.022285
520.122864	480.294342
522.136414	124.171898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225502
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
INCHIAUX=FRQMUZJSZHZSGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225502
SCANS=14019
41.039661	140.994476
43.018375	2607.463623
43.055191	44.669338
53.038319	228.7258
55.018181	606.299316
55.054535	857.782715
57.034851	74.703049
57.070335	84.431519
65.039314	90.391235
67.054466	2604.093506
67.062408	86.009132
69.033203	176.633011
69.070442	860.711975
71.048805	79.903343
77.038422	962.251831
79.054436	1453.889038
81.033775	305.742035
81.070175	1032.453369
83.04911	1605.079102
87.044556	160.879242
91.054688	1264.963989
91.065536	58.619076
93.070068	2209.072998
93.077477	201.677383
95.04924	655.087219
95.085754	3733.668701
97.065109	16214.292969
97.077858	294.632935
103.054482	234.571808
105.07016	2249.93457
105.077202	83.648384
107.048019	86.928963
107.086044	1173.961548
108.05687	461.805389
109.06427	1018.600891
109.101486	333.261414
111.079979	171.618423
115.054985	99.870186
117.069649	669.449768
119.086617	1206.158203
121.065254	351.841339
121.10083	863.409546
123.080803	30928.683594
123.092567	106.97226
125.096619	194.156113
129.070236	315.498138
131.085785	1182.48645
133.101929	1050.564819
135.08107	247.257309
135.117798	176.409454
137.09642	2193.304932
137.115082	85.248596
142.076675	253.565811
143.085281	588.721252
145.062958	123.423203
145.101273	852.777222
147.079163	58.034225
147.116837	1005.437561
149.09552	536.593384
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151.111069	132.087097
157.100464	454.885895
159.117462	584.751953
161.095825	203.774811
161.132645	511.623169
163.112167	391.114746
163.149582	109.159721
165.126877	108.450378
168.092758	71.171616
169.101608	240.36348
171.117294	712.310059
173.093765	108.774734
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179.143021	52.658268
183.1185	214.069702
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197.132935	417.055603
199.112152	67.559517
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203.143509	90.141136
203.179535	180.300858
205.157593	365.264648
209.133179	84.586952
211.149338	279.230652
213.161819	99.722237
214.135452	371.283997
217.161118	377.422852
225.122818	142.507507
225.163345	261.635925
227.142883	153.105423
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229.157364	164.804596
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243.175797	64.434174
251.180222	112.060661
255.174347	57.046936
257.154724	576.988281
257.191528	117.700729
258.162964	80.370834
265.194336	69.236855
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283.207336	326.863403
285.221344	692.240356
291.211792	82.644135
309.218323	628.144775
309.225189	68.229538
327.232178	574.480957
345.242096	783.675537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225503
PEPMASS=501.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225503
SCANS=14020
43.018101	142.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225504
PEPMASS=325.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS1652 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)O
INCHI=InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
INCHIAUX=CTNQAPPDQTYTHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225504
SCANS=14021
21.337502	11.0
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1085.380737	11.0
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1163.44104	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225505
PEPMASS=421.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TIFLAMIZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)(F)C(F)F
INCHI=InChI=1S/C17H10F6N2O2S/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)25-16(24-13)28(26,27)17(22,23)15(20)21/h1-8,15H,(H,24,25)
INCHIAUX=XUOAKFNMJMYKBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225505
SCANS=14022
111.043625	10.333512
121.031174	232.158249
123.023445	462.342133
127.001831	190.787354
138.998657	157.373215
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214.059021	25244.914062
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215.414337	41.00592
229.066727	187.314133
243.06781	180.398758
255.072861	605.32019
256.080811	41787.183594
256.101562	461.803772
256.554443	27.33728
257.233307	16.66864
259.024902	79.670258
272.078308	416.927582
303.039917	2992.552002
303.686737	61.988697
305.033905	63.664333
358.086548	76.339432
420.96286	40.659489
421.045349	7884.335938
462.378143	16.664873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225506
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)
INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225506
SCANS=14023
42.032028	243.0
45.032246	103.0
49.605408	11.0
51.067375	95.0
53.037872	109.0
55.053894	2293.0
56.049858	350.0
57.033115	729.0
59.012566	103.0
59.048767	118.0
64.978981	125.0
66.118332	57.0
67.055199	82.0
70.065651	130.0
72.080124	10248.0
72.088753	283.970001
72.612587	59.0
72.781319	41.0
72.814819	11.0
72.828224	51.0
73.093849	11.0
73.152946	17.0
75.04435	107.0
80.024055	291.0
81.76413	64.0
83.025833	145.0
84.08065	1516.0
84.089676	76.0
84.094002	83.0
89.3367	11.0
91.696106	151.0
96.550392	27.0
102.090866	96.0
103.040077	333.0
107.033882	88.0
109.051361	353.0
110.019859	11.0
110.034645	4744.228027
110.044579	55.0
110.820305	49.0
110.845108	11.0
111.030388	98.0
111.441193	40.0
112.278397	12.0
117.87674	103.0
121.083595	93.0
122.036453	239.0
129.033783	14.0
134.046677	249.0
134.77684	41.0
135.015808	109.0
135.023117	170.0
135.030106	15254.963867
135.118027	75.0
135.141769	12.0
135.741302	11.0
135.938995	33.0
136.026901	55.0
136.59903	38.0
137.089584	38.0
142.577484	37.0
143.071136	80.0
144.102478	93.0
148.588257	70.0
148.680161	13.0
150.345184	137.0
151.075943	54.0
151.841385	146.0
152.027222	12.0
152.038849	91.0
152.0466	58.0
152.056641	34987.0
152.066879	166.0
152.071716	152.0
152.080215	146.0
152.11438	25.0
152.15506	59.0
152.219009	72.0
152.232574	22.0
152.452423	59.0
152.767883	52.0
152.791183	43.0
152.810593	49.0
152.870789	40.0
152.892151	25.0
153.008698	15.0
153.026184	48.0
153.032013	11.0
153.039658	563.473816
153.054245	363.726166
153.107788	34.0
153.121399	35.0
153.144714	46.0
153.358597	50.0
153.514236	13.0
153.962128	11.0
154.067383	85.0
154.118073	11.0
155.184509	58.0
157.760132	27.0
164.051437	61.0
164.05748	348.0
175.0672	11.0
176.125427	119.103729
176.132126	125.896271
176.141144	124.0
186.115097	379.0
204.121994	118.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225507
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225507
SCANS=14024
44.591145	10.556459
84.080879	80.913605
109.061661	57.982639
136.083694	60.438828
239.130493	77.911865
270.172302	172.821579
284.187744	231.808838
301.214355	259.642761
532.188293	844.14856
534.186584	180.685944
534.205078	63.080456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225508
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DOPAMANTINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1cc(O)c(O)cc1)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C19H25NO3/c21-16-2-1-12(8-17(16)22)3-4-20-18(23)19-9-13-5-14(10-19)7-15(6-13)11-19/h1-2,8,13-15,21-22H,3-7,9-11H2,(H,20,23)
INCHIAUX=ZWKFENYDXISLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225508
SCANS=14025
51.024837	24.874451
53.036995	43.097916
55.053745	64.923096
65.03933	165.481201
67.053947	376.560852
77.03846	120.217415
79.054108	803.845947
81.069275	310.960693
91.053764	1783.159302
93.069328	841.538208
95.047783	33.247585
99.045647	16.060625
107.085777	551.797791
119.049187	711.080872
135.020691	13.410686
135.116592	5699.503418
135.132294	60.718472
137.05983	818.321411
160.996399	15.917241
180.138885	107.818832
316.192047	182.750809
317.12619	16.060625
317.201263	52.42004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225511
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225511
SCANS=14028
51.022926	55.559322
53.698261	15.173803
55.05336	31.364424
67.041534	80.438835
77.038368	602.072632
79.02713	71.410637
79.055206	40.103279
80.048439	461.325195
91.05442	93.101334
104.049171	97.391777
115.00885	27.328985
115.053009	309.719849
128.049072	26.995565
128.062576	48.975964
129.021637	50.495419
129.044098	194.572205
129.070801	17.309475
139.054382	19.827221
140.049591	722.160339
141.069061	168.781616
151.053757	61.370354
152.061325	424.165649
153.059998	69.766243
153.069672	2431.88208
153.078644	51.400036
153.083527	47.551277
154.027222	17.2444
163.053436	460.333618
165.069016	164.596191
166.077362	60.31485
167.072098	333.437286
171.06752	67.871086
173.066162	10.14554
177.068756	48.426384
178.065308	426.413513
178.077454	2235.720947
178.093399	19.566416
178.468445	24.46488
179.094589	36.859707
180.080627	5214.645508
180.090149	43.287899
180.144012	59.372807
181.076874	231.542786
181.267075	10.61756
185.046722	685.759399
187.04483	128.85231
190.031967	31.01038
190.065018	4045.45752
191.072479	1006.554749
191.086777	38.148045
191.554611	14.501534
192.068329	1305.175903
192.076508	25.709345
193.634689	10.086596
195.090836	74.457695
203.058395	357.276581
204.829453	13.163178
205.05806	101.734535
205.075714	435.855713
205.086945	20.877127
206.084091	2921.949951
206.097961	124.227753
207.091736	12415.800781
207.11087	79.715134
207.200546	31.59491
208.027985	11.94492
208.358734	11.635554
235.098236	2471.675537
235.111343	43.712177
237.147034	20.367737
391.129852	70.741173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225512
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225512
SCANS=14029
207.099182	194.681229
225.108398	161.429901
239.124939	3311.410156
423.236481	2703.939697
999.436951	10.556878
1067.428101	10.556878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225513
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225513
SCANS=14030
39.022449	45.508549
41.037563	196.986618
43.017124	838.36731
43.023312	21.476873
43.053078	139.729431
43.252491	55.092697
45.03241	98.933716
53.037872	38.904152
55.017208	364.681152
55.053684	2061.912842
57.033092	508.750916
57.068954	228.423462
57.473057	20.198429
59.04821	54.850822
67.053658	1208.672852
69.033127	1411.200806
69.040657	90.965279
69.069313	1775.008789
71.048538	982.794617
75.043541	43.776146
77.038391	239.168167
79.053932	1848.847168
79.060638	51.258869
81.032944	49.746872
81.069565	4133.580078
81.081726	43.026325
81.151192	20.326599
83.048752	1348.253052
83.085182	1006.117981
85.064194	353.73645
87.043671	120.399818
91.054466	487.26123
92.874481	32.341057
93.069496	3331.053223
93.078293	80.823181
95.048492	18.063126
95.085243	156.83902
97.064621	1638.457275
97.100731	2400.593018
99.044037	84.528572
99.081917	36.389908
105.069145	175.477707
107.048912	41.075642
107.08535	2762.805176
107.09185	67.58168
109.063889	189.971085
109.099869	75.949364
111.08004	1870.600098
115.075867	44.323135
119.084618	72.838928
121.064583	34.137009
121.101051	536.361938
123.078064	111.967995
125.059372	1939.22876
125.096062	5376.727539
125.10807	72.87941
125.84816	13.849386
125.877304	12.933692
126.02494	27.882849
129.054291	34.64769
131.085037	73.810219
135.115936	348.014557
135.123367	95.838303
137.060837	34.258667
137.095535	172.195175
139.111847	269.376862
143.069473	792.585632
143.107498	98.386673
149.096756	50.699398
153.127975	173.041763
163.113113	350.022308
167.106384	652.720642
181.122482	2109.216309
185.115509	191.830475
199.132446	361.572968
217.143448	108.859703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225514
PEPMASS=520.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KF-41399 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)Oc1c(-c2c3C(=O)N(C)C(=O)c3c3c4ccccc4n(C)c3c2)c(Br)ccc1
INCHI=InChI=1S/C27H26BrN3O3/c1-15(14-29(2)3)34-21-12-8-10-18(28)22(21)17-13-20-23(16-9-6-7-11-19(16)30(20)4)25-24(17)26(32)31(5)27(25)33/h6-13,15H,14H2,1-5H3
INCHIAUX=OWYMBHYMRQFNJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225514
SCANS=14031
42.03363	100.559822
44.048904	177.586334
56.049736	315.269897
58.064392	165.069092
70.064133	87.931175
71.072441	2386.864502
84.08036	320.700989
86.096161	13209.71582
86.110703	25.379625
87.072968	24.8022
87.093025	68.457062
418.04538	253.67421
420.04245	115.704994
475.056641	113.474876
477.06662	82.715546
520.123718	305.854034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225515
PEPMASS=345.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=medroxyprogesterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3
INCHIAUX=FRQMUZJSZHZSGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225515
SCANS=14032
41.038181	495.738342
43.017067	1766.596924
43.023003	67.910965
51.971722	37.912079
55.016743	403.957336
55.053284	836.641602
65.038628	120.34597
67.053535	1841.487793
69.033966	276.491638
69.069366	784.907898
77.038132	729.919922
79.053551	1562.574219
81.03231	132.674881
81.069084	561.746887
81.077286	56.292603
81.812561	29.489819
83.048882	1352.411255
89.81237	62.567703
91.05394	1598.385376
93.069237	1988.567261
95.049324	803.030518
95.085243	2563.535889
95.09388	52.749962
97.064255	12338.514648
97.075821	68.656189
98.806786	15.473058
99.08075	88.775879
105.044014	161.533615
105.069588	1925.640381
107.050171	294.520081
107.08532	902.680237
109.064453	896.525269
109.10067	550.160278
111.080147	344.72757
112.789902	78.640083
117.06929	237.845612
119.085022	1086.735107
121.064575	308.937958
121.100357	512.89978
123.080231	22408.064453
123.093575	177.825592
128.062653	133.884521
129.070145	216.251526
131.081467	58.582645
131.08551	663.665466
133.100906	597.205994
135.11647	165.956818
137.095398	2206.612061
139.07428	16.381485
142.078232	99.381287
143.083191	274.860535
145.100525	663.04187
147.117188	577.969666
149.096161	115.661102
149.132477	72.584579
151.112625	170.487976
156.093857	79.265091
157.101227	513.834595
159.079285	139.645767
159.117279	516.154846
161.1315	299.473969
171.115952	276.43692
173.095367	89.557991
173.133682	514.00769
175.111877	319.927124
175.146912	733.35498
177.126114	426.937592
185.133072	131.185333
187.11087	78.158318
187.146545	259.201355
189.126846	454.845184
189.132812	74.525757
191.141815	315.719635
197.131363	233.691147
199.149155	348.070129
203.14418	320.348083
203.180634	93.539299
205.159622	111.538734
211.146408	130.430557
213.126328	84.453857
213.163239	98.240219
214.136139	155.183853
215.14357	339.969849
215.182892	91.102264
217.153122	94.837463
223.147858	182.41571
225.161545	135.718674
226.168015	122.444481
227.176788	156.532349
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239.144852	182.686295
239.179474	63.86198
241.15918	70.566811
243.171661	167.204132
251.177765	151.303711
255.174973	115.782219
257.154419	506.308014
266.189362	49.487091
266.205902	72.040314
267.174286	119.944946
267.211273	731.132751
275.16275	357.935486
276.18924	77.466919
282.196198	70.185722
283.204346	143.927414
284.213989	447.212067
292.21344	134.38623
299.236938	88.094452
309.216705	388.407501
309.240784	128.221771
327.22934	424.739136
345.243164	812.676636
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225516
PEPMASS=501.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162966 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(Oc1ccccc1CNc1cccc(C=Cc2nc3c(cc2)cc(Cl)cc3)c1)C(=O)O
INCHI=InChI=1S/C30H29ClN2O3/c1-2-3-10-29(30(34)35)36-28-11-5-4-8-23(28)20-32-26-9-6-7-21(18-26)12-15-25-16-13-22-19-24(31)14-17-27(22)33-25/h4-9,11-19,29,32H,2-3,10,20H2,1H3,(H,34,35)
INCHIAUX=CVOLURZKLGFWLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225516
SCANS=14033
21.780922	11.0
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293.083771	55.0
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373.062592	11.0
385.10556	190.0
387.101196	44.0
387.124268	392.0
388.613739	26.0
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444.58905	104.0
455.186615	137.5
468.286835	11.0
502.384064	95.0
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666.960449	11.0
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720.041443	11.0
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1033.162964	11.0
1060.911011	11.0
1189.254517	11.0
1233.663818	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225517
PEPMASS=409.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Montirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)
INCHIAUX=RSHMQGIMHQPMEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225517
SCANS=14034
83.621292	11.0
93.80043	20.0
104.94342	11.0
167.344635	11.0
195.976227	11.0
233.165558	11.0
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310.907166	11.0
378.891205	11.0
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626.958923	11.0
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957.329102	11.0
959.818726	11.0
991.765991	11.0
1230.942505	11.0
1281.370972	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225518
PEPMASS=277.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etintidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1
INCHI=InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)
INCHIAUX=KEDVUOWPLAHMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225518
SCANS=14035
39.023895	641.123962
41.039154	431.554596
42.034561	940.830811
43.02993	182.013245
44.049908	193.01207
52.018761	98.916954
53.038151	92.176323
54.03437	4342.413086
55.055119	101.971611
56.049671	240.11586
61.010983	2556.714844
65.038353	177.462448
67.041817	35.788155
68.024956	1058.776245
68.049431	1002.50116
69.045242	230.077087
70.994713	543.647705
73.011276	69.937462
79.029213	89.866257
81.045052	2856.088135
81.055122	44.350277
82.038429	40.45023
82.065346	215.714645
83.070389	83.939919
85.009094	94.606049
85.050201	169.270279
86.004959	113.722511
88.021149	86.875427
94.04039	331.734894
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95.071571	560.388367
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96.057007	174.49884
96.563538	19.883139
98.005592	127.028282
99.025887	476.868958
102.026062	42.438633
103.032684	713.557678
106.039963	1064.636597
114.037651	164.322525
123.066803	3365.250977
124.087296	69.44735
128.027481	736.608826
141.048508	4662.699219
141.062881	63.276924
142.066498	16.51034
149.08696	80.328262
155.066299	118.33416
156.058228	153.319992
183.07019	4281.244141
183.083084	99.852005
184.06485	114.663094
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225519
PEPMASS=374.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bunazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1
INCHI=InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)
INCHIAUX=RHLJLALHBZGAFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225519
SCANS=14036
39.02417	166.37944
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114.09111	480.719055
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128.107025	2571.10791
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260.125366	26.462374
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262.131927	41.075924
262.151184	73.480293
273.134491	79.842377
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275.968597	17.278057
276.14679	424.522736
285.132355	76.014999
287.148834	489.13623
288.144165	117.704651
302.160858	837.380432
304.164856	41.862297
304.176941	23215.794922
304.196869	157.800674
304.434662	29.716015
305.105804	10.514811
305.119476	33.658962
305.164062	209.183853
305.222961	32.105919
305.449799	18.602182
305.707031	30.271206
306.528534	20.707348
317.160431	34.913689
318.167511	23.842745
327.182587	44.617924
329.181427	33.686169
330.192719	57.602051
331.176147	31.831314
331.180756	113.229126
341.185822	60.794441
356.206512	527.478027
358.189056	189.185776
359.194855	410.867279
372.212738	38.964737
374.058899	22.398777
374.18866	22.790503
374.196899	91.092484
374.218933	40842.339844
374.242249	418.058929
374.247345	36.228554
374.793488	27.498453
375.091553	10.524169
375.26062	35.422504
375.581421	16.049507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225520
PEPMASS=341.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82900-57-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1
INCHI=InChI=1S/C20H24N2O3/c1-2-5-17(6-3-1)22-12-10-21(11-13-22)9-4-14-23-18-7-8-19-20(15-18)25-16-24-19/h1-3,5-8,15H,4,9-14,16H2
INCHIAUX=VUSNBQDZGKZEDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225520
SCANS=14037
21.836235	15.591222
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134.113983	43.70446
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147.091415	1358.493286
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149.059738	3662.790527
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160.099274	4223.477539
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175.122833	18614.214844
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177.054062	72.095055
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189.138412	1305.779785
201.135315	78.295815
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203.154083	6390.633301
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222.111496	1710.24231
222.122452	44.581882
313.18988	33.608883
339.170135	271.208099
341.185883	8706.466797
341.207794	57.469208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225521
PEPMASS=344.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osemozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1
INCHI=InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2
INCHIAUX=MEEQBDCQPIZMLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225521
SCANS=14038
39.023357	107.390663
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72.081062	2551.338867
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81.03447	220.635452
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134.060501	48.429768
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147.044128	761.720581
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148.046661	18.188114
149.059555	4190.818848
149.07373	89.163231
151.038956	1919.231323
152.372589	10.305272
161.057663	32.765228
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166.086441	276.143005
178.064056	88.654968
178.087143	1090.690552
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206.066589	28.514343
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207.644974	12.225292
208.145935	24.427954
209.334366	16.364847
222.114243	17.066862
234.111435	62.649689
236.129745	489.611847
344.148895	2337.902832
344.164612	41.999657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225522
PEPMASS=630.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13038677 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LNEHWFCAUDBGHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225522
SCANS=14039
39.023293	425.287079
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311.140656	92.900742
312.067627	368.580841
320.076447	189.420273
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323.142395	3044.054199
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326.08493	124.346542
337.160126	407.365936
338.084839	233.14827
339.07193	71.968147
353.153076	87.630974
355.110931	222.625061
356.095703	121.442978
356.100677	144.259369
356.114685	88.606476
357.09967	72.219666
370.145569	207.447266
371.153625	122.46183
394.145599	324.117218
395.151947	55.798004
399.102112	506.426117
400.079224	61.021122
411.175018	413.98642
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412.176361	114.638702
413.165375	54.200806
439.202454	184.440125
440.214294	156.598373
455.167725	152.055084
456.230621	156.223999
457.215607	87.285019
473.178467	70.377037
474.223602	106.79644
474.242615	6749.518555
474.259827	152.245026
475.26947	56.846542
500.223846	742.748291
542.234192	75.712471
630.281799	461.526337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225523
PEPMASS=362.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107813-63-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1
INCHI=InChI=1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
INCHIAUX=XDPLTERFGJAMRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225523
SCANS=14040
21.971958	31.013945
39.023731	24.094542
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115.054047	6186.775391
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246.092941	45.783573
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250.086746	71.703247
251.093781	702.445068
251.107819	48.06773
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262.121124	62.453793
263.088959	54.941822
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265.11908	15.394144
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284.104553	67.20871
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289.096527	175.518814
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302.117523	755.725952
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316.148285	39.161823
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319.143585	1120.362183
320.143524	108.592438
320.159454	18.02561
334.153503	509.004059
335.15387	16.384741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225524
PEPMASS=385.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3380758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1
INCHI=InChI=1S/C17H16ClF3N4O/c18-11-5-4-6-12(9-11)23-16-22-10-13(14(24-16)17(19,20)21)15(26)25-7-2-1-3-8-25/h4-6,9-10H,1-3,7-8H2,(H,22,23,24)
INCHIAUX=GNUWMHZBYZTTRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225524
SCANS=14041
36.001171	49.0
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385.168915	43.0
387.277069	84.0
387.487274	13.0
389.378601	28.0
390.880066	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225525
PEPMASS=469.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162767 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12
INCHI=InChI=1S/C21H13Br2NO2/c1-12-9-10-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3
INCHIAUX=RJOYQBQWYVEPQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225525
SCANS=14042
42.809364	84.0
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478.435089	11.0
512.480652	11.0
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625.041321	11.0
715.822021	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225526
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1CCCNC1c1ccccc1
INCHI=InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3
INCHIAUX=DTQNEFOKTXXQKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225526
SCANS=14043
24.014557	136.0
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143.042908	134.0
143.072968	178.0
144.087341	314.0
145.063675	110.0
145.088272	287.0
157.08606	133.0
158.070526	165.0
158.096329	447.0
159.103043	170.0
159.975174	143.0
160.076508	121.0
160.100357	127.0
160.111938	59285.804688
160.128326	146.0
175.121048	106.0
237.124969	124.0
280.1698	204.0
921.768921	102.0
980.909607	114.0
1125.574585	108.0
1232.204712	127.0
1264.365234	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225527
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropivacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225527
SCANS=14044
39.023361	78.658569
41.039257	555.958679
42.034649	334.766418
43.05471	963.972107
55.054672	466.65387
56.049923	5555.980469
57.070969	117.183212
65.040337	92.8508
67.054802	608.448547
68.049232	179.399628
68.682159	29.187952
70.06514	440.172272
72.0811	74.409363
79.054474	50.755367
82.064636	269.755829
83.074226	81.708984
84.081055	23316.0
84.092789	217.256531
84.740364	15.525976
85.077705	123.258835
97.088509	93.616005
98.096664	6367.995117
98.102028	300.075012
105.070374	322.726959
107.074272	140.186264
122.097839	84.907463
123.080811	98.355309
124.112579	118.144905
125.115097	52.762417
126.006683	20.651205
126.127769	68956.445312
126.141289	531.479065
126.213882	13.222613
126.452065	41.041161
126.460915	12.18313
126.769859	36.336746
126.84317	13.050972
126.921677	31.543566
126.955643	27.347404
127.102745	33.301842
127.308495	25.349642
127.38942	13.675723
127.405937	18.659935
127.488106	29.158611
127.548973	30.132023
127.765625	24.54661
150.091599	430.375427
275.216888	82.647301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225528
PEPMASS=547.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefazedone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)
INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225528
SCANS=14045
42.035	54.577179
54.034527	69.027138
55.018486	123.951866
56.048214	60.981808
58.994816	29.712315
67.053856	59.035313
68.049919	67.426186
70.028625	350.487701
74.005676	42.543304
80.049599	118.295761
82.028885	880.225525
84.042313	67.542686
85.010834	696.602112
86.006035	495.954865
92.049957	82.943123
93.044441	86.412079
93.05735	51.724289
94.064972	177.012238
97.010124	199.587891
98.023872	146.077499
102.035896	46.312447
104.049767	74.113258
106.05217	99.295898
107.059784	507.030334
107.065811	46.780987
108.042892	118.932907
109.010574	64.739861
109.076111	107.52623
111.026382	479.808197
112.021294	1000.284851
112.039528	92.15741
114.000084	210.922073
114.037498	123.626381
115.00795	637.041138
115.013657	46.361618
119.060249	755.295593
120.045319	240.533524
121.077209	89.396309
122.005638	69.986221
122.059929	89.009644
124.021172	303.977509
125.999641	86.867004
126.037849	670.723145
127.033752	101.342766
132.987228	215.191208
135.054504	142.458984
136.021637	276.203003
137.006149	69.283028
137.071686	40.569332
138.020828	72.82991
138.037338	246.078217
139.032455	664.479553
139.041046	40.981365
141.026993	83.305702
141.047913	666.944092
141.055817	35.135727
141.995972	98.626587
143.045776	37.343681
147.055939	881.75647
148.062698	2303.592529
148.070908	86.610786
148.954514	95.40609
149.016098	20.098331
150.952942	29.467499
152.013062	124.237511
152.018173	94.464584
152.036057	36.187279
153.048248	1833.816528
153.061417	33.498932
154.031982	291.155945
155.044449	157.91449
163.031876	49.071552
163.966721	354.213348
163.974167	84.622681
164.018082	211.783936
165.962769	283.882935
166.018707	34.699886
167.028519	33.63866
175.96846	59.638859
176.974319	1235.910767
177.973221	40.178627
178.971558	439.419434
181.042877	7839.230469
181.056274	84.804314
182.038437	82.337646
183.006668	25.59543
183.023071	75.552635
183.039337	311.6427
184.011703	31.505499
195.034546	77.189835
203.962097	1005.318115
203.977005	61.617538
205.958649	691.169006
207.032028	27.521381
207.951996	37.31863
209.033981	57.002827
220.988937	40.980278
225.032455	84.614883
244.984772	291.915192
246.985275	157.012787
247.003448	81.94136
248.999924	80.411224
261.972748	43.200775
270.002838	27.853163
274.036743	77.355896
276.959045	210.131653
278.956329	205.191452
304.954773	141.907654
306.951355	39.587616
312.01239	38.598896
313.023041	53.083824
317.01355	54.223095
344.002533	3640.018555
344.021301	28.774374
345.008087	212.435913
345.020264	52.243752
345.99942	2056.930908
387.974243	19.595852
387.98819	80.453812
387.997406	158.089127
389.987244	133.797592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225529
PEPMASS=569.952
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefazedone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)
INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225529
SCANS=14046
225.942719	175.118683
299.949829	293.406555
365.984955	1094.703247
393.975616	486.15506
395.97757	486.803894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225530
PEPMASS=491.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pomisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37)
INCHIAUX=SOYCBUUKISWFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225530
SCANS=14047
82.065994	46.609062
153.063614	73.917404
155.086578	63.480019
165.069748	342.640289
167.085205	973.3703
183.079803	162.880386
192.082001	71.556366
193.064636	1886.247681
195.082382	100.591927
211.075378	2827.746094
251.130096	96.675217
252.137985	309.178345
278.154053	109.444633
279.160919	1857.899048
279.169739	100.991959
281.176178	2863.767578
293.176422	421.956177
447.249664	67.75058
473.233398	5693.850098
491.244812	54474.351562
491.271851	864.089172
493.452698	39.261703
494.130859	11.940141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225531
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
INCHI=InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
INCHIAUX=AKLNLVOZXMQGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225531
SCANS=14048
37.008495	257.936279
39.023674	492.487366
41.039391	1885.888306
42.034599	100.804688
43.018475	6031.455566
43.024754	139.382736
44.050011	482.915192
53.039078	46.493252
55.018719	106.935425
55.054562	1702.99231
55.061371	105.123695
56.049881	15498.318359
56.980896	34.4132
57.033981	1119.886597
57.07032	10915.921875
57.077271	108.675842
57.105705	14.698591
58.065163	165.87294
65.038841	600.272949
67.054504	7522.709473
67.061882	147.991287
67.825691	10.45594
71.048683	90.599892
74.060265	12672.59668
74.067551	338.045441
77.038719	661.683167
81.033386	521.937988
83.049019	1522.670288
84.081757	78.529724
85.06498	8295.405273
86.09816	136.763321
91.054001	648.038696
93.033943	273.367493
93.069298	202.772064
95.049706	1191.622681
95.057693	83.751907
99.043793	137.6604
103.054306	114.859863
105.070068	818.106079
107.049255	329.700592
109.028107	2248.879395
111.045563	195.721024
114.091103	127.018936
115.053719	187.421463
119.049194	467.702209
119.087067	88.041977
121.028244	1300.6521
121.064896	348.824463
123.044037	1091.843506
129.069061	250.496094
131.048141	165.711655
131.086594	176.185165
133.028534	111.597069
133.065002	536.124573
135.044312	537.168701
137.024628	207.299835
137.060638	301.062561
140.107849	124.314796
144.054199	185.498108
147.044556	381.767517
148.075623	81.502144
149.059616	549.253845
151.075012	987.978149
151.087845	50.656071
161.096985	172.810257
163.074875	177.436798
165.054352	195.696716
166.086426	500.979095
175.075195	604.350525
177.090897	523.583923
179.107452	91.762581
183.089233	125.796837
184.09758	962.706055
189.092804	207.276855
192.076233	252.970291
195.101135	164.622284
203.108582	343.223022
215.108231	139.855911
221.117432	2456.824463
232.133057	80.610535
233.11528	189.051285
250.143661	1188.174072
251.141937	103.612709
268.141602	15.54288
268.154297	24792.078125
268.174225	125.957031
269.070953	34.16758
306.206085	42.519958
324.216553	1772.684937
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225532
PEPMASS=416.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7X2U66KMP7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1
INCHI=InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
INCHIAUX=CQEOXWCXSBFJMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225532
SCANS=14049
109.06498	47.385201
129.099823	41.88773
183.07309	18.337887
416.212036	110.750366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225533
PEPMASS=394.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7X2U66KMP7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1
INCHI=InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
INCHIAUX=CQEOXWCXSBFJMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225533
SCANS=14050
24.72473	11.0
28.080191	11.0
55.05484	108.0
56.049129	200.0
69.069466	128.0
84.150658	11.0
103.054337	347.0
105.068954	89.0
106.299278	41.0
123.060211	2111.0
123.068855	103.0
142.223206	53.0
152.089096	113.0
169.554291	11.0
178.102097	340.0
184.108322	105.0
188.095612	91.0
195.39621	11.0
206.13501	187.0
225.136978	112.0
284.222015	11.0
312.893188	11.0
335.185516	45.0
336.201294	108.0
358.70874	11.0
394.228119	334.088898
395.217529	114.0
395.248047	109.0
395.436127	47.0
396.964844	35.0
439.95462	11.0
705.906128	11.0
709.131287	11.0
846.92157	11.0
882.854553	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225534
PEPMASS=424.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzamide Derivative 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCC2CCCO2)CC1
INCHI=InChI=1S/C22H34ClN3O3/c1-2-12-29-21-15-20(24)19(23)14-18(21)22(27)25-16-7-10-26(11-8-16)9-3-5-17-6-4-13-28-17/h14-17H,2-13,24H2,1H3,(H,25,27)
INCHIAUX=KDDVVMDIQCUZDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225534
SCANS=14051
32.039772	10.446387
38.387032	73.827614
41.039955	331.439758
43.054783	385.872894
45.034206	657.317749
55.054489	634.860291
57.033909	77.340149
67.054535	548.886902
69.034103	2343.368164
69.041359	26.249683
71.049385	2685.608643
71.058365	123.496445
78.034119	217.442993
80.013542	179.791672
80.050011	88.538361
81.069847	199.940887
82.637619	38.766308
83.085808	313.792389
87.000656	96.807617
93.055862	116.889572
93.071198	282.692902
95.085686	2322.895264
97.065987	145.228378
106.028717	170.423706
107.088028	38.651276
111.080376	10496.092773
113.0961	5122.810547
114.010582	4888.4375
116.00499	247.804001
116.49778	10.762975
120.080841	818.435242
128.025269	423.830109
131.072708	534.806885
132.043137	326.335083
133.052383	2289.928467
139.032288	96.703995
140.025513	795.000488
142.005615	4430.931152
142.121857	68.249786
143.021011	161.385941
144.001465	548.501099
144.020828	203.009827
147.067078	482.483032
148.07547	1750.030151
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168.021881	3803.026855
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170.000366	76493.195312
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176.071075	2122.953125
182.033905	171.937546
183.008194	85.610023
183.045074	182.247482
184.034317	77.921906
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186.048904	1418.243286
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195.157089	183.426437
196.033661	235.940186
196.169373	3418.123047
211.953323	22.633955
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212.047943	98002.570312
212.065399	2380.721191
212.41423	21.189199
212.469833	122.841934
212.824783	29.692034
213.155121	33.73798
213.196274	3634.064209
213.703857	12.74721
214.011292	21.004425
214.044388	10522.368164
215.401031	18.36145
239.175613	85.587082
295.122192	1146.525513
297.116364	286.682922
424.236511	9988.047852
424.258026	118.951981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225535
PEPMASS=395.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QMIVSAYLTUKLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225535
SCANS=14052
42.034676	303.86969
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188.142502	177.478867
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206.115585	107.225334
217.128693	50.466167
217.133972	35.658726
218.11853	182.179153
234.149521	548.194214
246.071625	18.319466
246.148621	1098.083008
260.168152	72.506317
321.184448	27.174358
321.195923	4287.502441
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322.209412	21.263435
322.218597	26.907963
323.191956	18.373734
337.194092	38.808575
349.180359	76.980865
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349.193695	553.230591
350.191986	49.584995
350.201721	35.166634
351.188477	36.298038
354.226471	20.5893
367.201904	1532.660645
368.218872	83.756454
368.447479	21.566702
395.156677	47.289078
395.205109	60.038506
395.23349	12281.817383
398.209564	155.107422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225536
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1
INCHI=InChI=1S/C22H27N3O3S/c1-14-9-23-19(13-29-21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)26-10-16-11-27-22(3,4)28-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25)
INCHIAUX=PDJFCIIMPPXKEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225536
SCANS=14053
37.008659	106.706703
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326.131989	31.195534
356.142059	60.049488
381.204041	563.385315
381.209412	24.874968
414.184814	2727.336914
416.335114	24.035141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225537
PEPMASS=489.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
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INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225537
SCANS=14054
56.049843	39.920559
99.055511	534.961792
170.104568	243.19812
174.126907	44.9123
322.162079	179.414658
322.170258	84.768677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225538
PEPMASS=467.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
INCHI=InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3
INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225538
SCANS=14055
44.050346	225.961243
56.049889	2668.731934
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70.028992	1436.625122
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103.05452	294.986115
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117.07003	92.628296
125.070862	1249.117065
131.084778	382.356812
141.076767	155.307938
168.082733	218.152405
170.103455	17460.664062
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201.139816	203.839386
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229.13298	1423.387207
229.140549	21.198408
272.174713	273.91861
300.183075	783.411743
396.205048	80.369377
467.257141	65.074463
468.257294	29.370796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225539
PEPMASS=433.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vofopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CNC2CCCNC2c2ccccc2)cc(-n2nnnc2C(F)(F)F)cc1
INCHI=InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3
INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225539
SCANS=14056
44.050034	125.803741
55.055	1010.112061
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143.072037	99.752922
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197.052063	104.229546
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201.062729	3566.579346
202.034988	139.447723
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229.05809	15885.117188
229.067841	32.371479
230.05452	55.660313
244.070328	232.844559
293.164642	192.405304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225540
PEPMASS=402.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL127463 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C25H24FN3O/c1-29-21(15-16-27-25(30)19-11-13-20(26)14-12-19)17-28-24(18-7-3-2-4-8-18)22-9-5-6-10-23(22)29/h2-14,21H,15-17H2,1H3,(H,27,30)
INCHIAUX=AESATWJIMVTHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225540
SCANS=14057
42.035122	133.646255
53.039627	74.052048
56.049995	1430.398926
58.065586	41.111515
65.040428	55.043388
68.049919	74.510231
70.065147	180.069748
78.032715	75.902832
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104.050148	143.088425
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106.066719	320.019806
113.037788	140.809418
115.054161	735.838562
117.069504	471.347351
118.065735	651.135132
119.074951	45.666988
123.023796	9171.276367
123.034683	463.135956
129.06955	258.746552
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132.068314	114.906059
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140.05162	210.990265
141.074097	73.874916
142.06665	50.524891
143.062576	93.461899
143.071426	157.005157
143.087601	50.952137
144.080887	187.531113
147.091873	822.578735
152.061264	55.728302
156.080124	528.008362
157.074921	178.248505
158.090378	128.768951
158.09697	232.482574
160.107544	105.894371
166.067795	75.621513
167.070465	101.362526
167.085312	255.426468
171.092133	417.621918
172.100098	524.41095
178.078201	131.516632
182.095825	151.349045
186.110443	75.556641
192.082458	299.539642
193.100632	82.002098
194.095459	503.108337
196.112213	303.986359
205.088623	55.438686
207.093674	202.575378
207.10405	154.049576
208.112274	813.124695
209.105209	35.189686
218.096451	775.002686
219.103607	1087.532837
222.125824	228.561234
230.096481	60.713413
231.104782	462.438019
234.127731	13163.307617
234.143875	95.24485
234.195175	15.664715
236.146469	69.673561
244.111282	321.179932
246.127884	3082.548584
246.143173	27.024048
263.154053	7401.908691
263.207123	39.915455
294.115326	43.933781
385.171021	1027.12207
402.17868	91.684784
402.197754	2338.618164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225541
PEPMASS=480.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-536924 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1
INCHI=InChI=1S/C25H26ClN5O3/c1-15-11-18(31-7-9-34-10-8-31)13-20-23(15)30-24(29-20)22-19(5-6-27-25(22)33)28-14-21(32)16-3-2-4-17(26)12-16/h2-6,11-13,21,32H,7-10,14H2,1H3,(H,29,30)(H2,27,28,33)
INCHIAUX=ZWVZORIKUNOTCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225541
SCANS=14058
69.04467	97.62635
70.029457	68.117493
121.03756	40.736549
145.078659	65.562881
148.098465	81.797035
164.10817	12.1325
191.119003	126.291855
253.108124	130.571335
267.115967	148.225037
279.112823	294.395203
280.112122	100.790649
290.103058	284.354584
291.118256	35.957203
294.134064	1185.552612
294.141663	25.164919
295.146301	34.983429
296.150848	379.890594
308.14975	53.730698
310.129456	317.02005
324.145691	726.05188
336.146088	757.36261
337.154999	236.361511
404.124268	35.79108
405.140625	27.444592
408.121826	365.837982
416.126678	969.739319
418.128265	275.785736
418.145111	156.016586
419.146271	214.689224
422.1362	247.768814
434.138062	1265.379517
436.126556	39.402077
436.153168	1406.759277
444.155121	102.441002
462.169891	4758.533691
462.200226	212.769455
464.185211	54.223396
480.179718	7835.290039
481.212524	57.58297
481.789825	15.638486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225542
PEPMASS=419.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1157333 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC2CCCC2)cc(N(Cc2cnccc2)c2cccc(C(=O)O)c2)cc1
INCHI=InChI=1S/C25H26N2O4/c1-30-23-12-11-21(15-24(23)31-22-9-2-3-10-22)27(17-18-6-5-13-26-16-18)20-8-4-7-19(14-20)25(28)29/h4-8,11-16,22H,2-3,9-10,17H2,1H3,(H,28,29)
INCHIAUX=PNIUJOQYAGLPHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225542
SCANS=14059
41.039577	102.086388
65.039146	377.94162
67.041382	233.957184
69.070824	336.927094
80.04847	78.686348
85.028381	63.252075
92.049385	1569.343384
92.055069	73.704124
93.05735	23227.851562
93.064438	190.647415
93.069702	151.203629
93.756317	20.236483
94.052742	158.633942
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124.053268	39.380238
129.060577	55.089748
138.060989	18.871464
144.079498	202.201126
148.039215	61.860073
154.064941	242.08963
161.119507	106.337997
170.059189	111.722122
171.063141	90.046295
171.069	64.297722
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180.041656	41.574352
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182.060623	77.375519
184.076355	69.253273
196.07457	71.101067
198.057907	181.822662
212.069641	45.592438
213.078781	547.334656
215.095123	97.72258
216.065659	1533.782227
218.109634	48.651558
226.046799	94.431946
228.089142	24.668173
240.064362	343.824066
243.061646	36.348347
244.049942	55.165142
244.060547	10637.424805
244.083191	113.582832
244.515411	13.185264
245.078278	43.194725
246.089935	22.372068
250.123108	43.967983
253.109253	54.061451
256.052979	38.569729
258.077026	125.675797
259.083649	13490.207031
259.104614	42.076546
260.079437	74.730614
272.093079	82.993118
273.103027	65.004593
274.105682	41.913364
277.129578	16.288488
278.112213	59.556217
281.138031	70.955574
288.124542	139.97142
290.103882	20.767563
290.109222	37.673672
301.095032	48.868916
305.127899	389.549896
317.09671	53.554409
319.106598	141.500168
327.147614	371.808838
327.151337	11.969795
333.101166	14.684848
333.122253	555.742432
333.12738	35.842552
335.101257	95.161552
336.104462	102.175705
336.112152	271.951599
342.172791	108.797165
346.182831	44.87825
350.117828	28.343739
350.125214	515.107544
351.133636	1659.454834
352.132263	49.215424
373.191437	122.736115
401.184814	26.9813
401.190765	68.688164
419.197357	231.134262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225543
PEPMASS=460.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8190276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C27H25NO6/c1-28(2)20-6-4-5-17(13-20)14-22(26(29)18-7-10-21(32-3)11-8-18)25(27(30)31)19-9-12-23-24(15-19)34-16-33-23/h4-13,15H,14,16H2,1-3H3,(H,30,31)
INCHIAUX=MIWZHEUBOPBWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225543
SCANS=14060
77.03875	335.280151
107.049416	221.344986
120.080795	104.063499
135.043625	1216.536377
135.053207	101.981323
443.170776	67.973854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225544
PEPMASS=450.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicodicosapent [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1
INCHI=InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=YYQALOWPCKMFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225544
SCANS=14061
39.024899	106.0
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148.115662	110.0
149.070923	8278.361328
149.935181	13.0
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150.909882	28.0
155.081451	203.0
157.101807	68.0
159.118164	88.0
161.095016	212.0
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166.097748	952.0
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171.110077	142.0
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173.13353	123.0
180.138443	95.0
187.110367	76.0
199.093079	11.0
201.163849	89.0
215.142944	97.0
219.18866	54.0
312.179596	96.0
327.278229	362.200012
328.264008	156.0
359.947266	11.0
448.312103	129.0
451.334229	132.0
505.66272	11.0
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610.799194	11.0
632.729492	11.0
633.140442	11.0
675.250427	11.0
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1284.374878	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225545
PEPMASS=409.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Montirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)
INCHIAUX=RSHMQGIMHQPMEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225545
SCANS=14062
56.057236	35.059525
70.070274	1746.255981
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81.048073	90.08477
83.06324	550.37085
85.013985	193.344971
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95.061356	75.731293
101.947136	44.47628
102.038834	340.466278
108.054466	61.393318
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115.088142	1116.696533
120.061119	24.561289
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135.079422	27.748566
162.063797	43.607986
166.043091	28.007296
166.061432	108.311539
185.038849	28.32493
194.074493	49.496517
217.105881	57.141392
221.087143	21.264273
222.069382	90.116837
234.135315	11.082321
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250.062347	17.563023
267.081635	48.038483
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267.105743	88.650833
268.088562	78.93943
295.085754	628.521362
295.094604	102.011238
296.085571	11.831631
409.164429	90.368256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225546
PEPMASS=277.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etintidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1
INCHI=InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)
INCHIAUX=KEDVUOWPLAHMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225546
SCANS=14063
39.036453	427.940521
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42.046352	1375.193115
43.041389	180.924713
44.061035	176.366867
54.042545	4308.776367
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60.008888	101.95446
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128.028122	705.154114
141.04863	5800.67334
156.058868	200.749542
183.069824	5316.899902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225547
PEPMASS=311.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pamatolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)
INCHIAUX=UGENBJKPPGFFAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225547
SCANS=14064
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44.061317	605.502625
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219.113708	86.394287
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222.112396	269.01297
234.108398	343.639191
237.122894	566.120605
269.147064	824.73822
279.172089	379.363373
293.182343	184.105759
311.195953	3530.445068
312.235199	23.158665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225548
PEPMASS=374.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bunazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1
INCHI=InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)
INCHIAUX=RHLJLALHBZGAFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225548
SCANS=14065
39.035915	127.8592
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43.066113	918.85791
44.061718	168.530701
56.057339	1053.283203
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84.084137	1285.468994
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100.077316	537.829529
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114.091003	263.741577
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147.056168	102.518806
148.057755	27.104664
154.119858	145.196808
177.062592	42.575516
186.088531	60.147133
189.072693	36.791691
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202.083862	79.50901
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233.103989	1219.230835
234.111755	116.742546
243.086639	100.906685
245.103302	397.685211
247.118759	7567.793457
247.128586	49.866302
247.134079	93.34935
259.112671	36.299805
259.118805	284.762604
261.12793	11.397984
261.134583	4076.890869
262.131195	13.42596
263.134979	56.491245
273.13504	120.451813
276.144562	217.744614
287.152313	192.285782
288.148102	21.793671
302.154724	84.887573
302.1604	480.203369
304.1586	43.607391
304.176666	12948.363281
304.195801	119.792419
304.205811	27.254923
305.168884	88.831238
306.385315	30.856737
330.188599	23.224157
331.173676	31.773935
356.208466	295.665131
358.184418	162.534424
359.192993	407.191681
374.095612	14.738753
374.144684	19.979267
374.164795	49.756012
374.218628	24321.601562
374.241547	130.507675
375.174469	10.661421
375.863678	11.751195
376.218781	55.012985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225549
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
INCHI=InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
INCHIAUX=AKLNLVOZXMQGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225549
SCANS=14066
24.46026	20.244118
37.023506	57.860672
39.036373	592.13501
41.051281	1265.673828
41.058071	30.67997
43.029564	3223.490479
43.034943	88.997604
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55.026596	93.378754
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56.057259	9022.719727
56.062874	51.439247
56.066952	68.999809
57.041332	796.977417
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57.07748	6052.449707
57.084908	133.628387
65.044403	401.672333
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67.067322	80.213837
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74.072029	110.945328
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81.036835	138.436554
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103.056709	358.173828
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122.037796	61.661736
123.044281	786.859985
129.070084	65.29805
130.122833	94.746147
131.086823	123.91848
133.029907	140.73735
133.065277	234.443924
135.044693	282.86438
140.106995	42.314598
145.065918	125.932297
147.043701	279.489594
147.081238	55.283665
149.060455	460.232849
151.075439	603.713318
159.07959	89.872681
161.060089	103.193817
161.095886	63.864491
163.075958	131.31337
165.052368	43.405392
166.087036	467.287964
171.083023	44.184696
173.061478	58.508564
174.067017	57.67532
175.07428	199.414978
177.089645	183.866196
178.0858	173.393295
184.097168	638.646606
189.089447	198.176773
192.07843	269.606598
195.101456	96.111702
203.105682	59.050262
215.101974	77.650154
221.116898	1168.541748
221.129532	75.908371
222.115707	41.635994
232.132004	59.074196
233.117844	157.858475
250.143723	1005.686768
250.158478	33.651314
268.145569	52.30917
268.154266	15418.907227
268.174561	58.512085
269.146851	33.765858
269.819794	39.52375
270.151245	98.512131
306.200592	31.149748
324.216858	1187.852295
325.216187	101.063675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225550
PEPMASS=395.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1
INCHI=InChI=1S/C24H30N2O3/c1-3-29-23(28)24(21-7-5-4-6-8-21)14-17-26(18-15-24)16-13-20-9-11-22(12-10-20)25-19(2)27/h4-12H,3,13-18H2,1-2H3,(H,25,27)
INCHIAUX=QMIVSAYLTUKLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225550
SCANS=14067
42.045589	65.308846
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121.530312	26.961157
121.588646	10.695387
121.672615	15.145908
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131.086563	121.85759
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144.080963	915.691772
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149.107697	23.578712
160.10614	74.868401
160.112518	207.911362
162.0914	13417.326172
164.174545	13.876021
172.109497	26.54002
174.126373	31.909206
190.123642	52.72691
191.117584	190.225891
217.136032	17.912178
218.118439	80.748253
232.133163	45.511024
234.142593	49.374588
234.150192	228.370102
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235.15181	65.487946
246.148407	639.154053
260.170929	49.741802
321.196564	3006.372803
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323.653107	10.138578
331.180756	28.123562
349.190338	329.32196
349.197021	170.354965
350.18576	110.510605
350.196045	19.266634
367.201141	940.695557
368.210693	54.62225
393.225372	18.324268
394.211182	31.136692
394.228882	46.595078
395.232666	8333.128906
395.257874	78.484741
396.241211	16.17392
398.414978	10.379401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225551
PEPMASS=341.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=82900-57-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(N2CCN(CCCOc3cc4c(cc3)OCO4)CC2)cc1
INCHI=InChI=1S/C20H24N2O3/c1-2-5-17(6-3-1)22-12-10-21(11-13-22)9-4-14-23-18-7-8-19-20(15-18)25-16-24-19/h1-3,5-8,15H,4,9-14,16H2
INCHIAUX=VUSNBQDZGKZEDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225551
SCANS=14068
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314.182556	120.0
341.186737	2058.960693
342.216766	29.0
342.44632	13.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225552
PEPMASS=344.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Osemozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCOc3cc4c(cc3)OCO4)COc2c1
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INCHIAUX=MEEQBDCQPIZMLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225552
SCANS=14069
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206.10762	42.295223
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236.127579	320.112823
344.148529	2367.949951
344.174927	87.023544
344.189484	28.088072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225553
PEPMASS=402.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL127463 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
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INCHIAUX=AESATWJIMVTHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225553
SCANS=14070
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225554
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225555
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COLLISION_ENERGY=N/A
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225556
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SPECTRUMID=CCMSLIB00016225556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225556
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225557
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016225557
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225559
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225560
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55.062767	318.791809
56.057266	5670.495605
56.063335	135.697205
56.06649	30.406227
57.077389	104.048019
57.114758	52.407829
67.059799	584.125427
68.053497	77.989883
70.070038	696.616516
82.067848	638.33197
82.073914	64.243454
84.083923	20943.894531
84.092766	97.676178
84.10006	38.523827
84.440376	23.87426
84.843468	28.522551
98.09845	6309.793945
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105.070061	97.019875
107.073067	159.016876
123.081421	159.336273
124.113129	286.655487
126.094612	24.587437
126.114288	112.001366
126.12822	63662.460938
126.141716	508.908752
126.761559	35.775345
126.892365	17.913471
126.91703	19.090561
127.100243	13.851178
127.203766	33.156147
127.381721	22.999586
128.178192	15.475847
150.090652	380.884521
275.214233	199.608765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225561
PEPMASS=491.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pomisartan [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SOYCBUUKISWFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225561
SCANS=14078
153.07074	80.849045
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491.226288	97.234894
491.244598	10282.320312
491.265076	62.133701
491.277649	122.978188
493.229248	72.306145
494.843536	13.783724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225562
PEPMASS=394.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7X2U66KMP7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CQEOXWCXSBFJMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225562
SCANS=14079
41.05117	109.935028
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150.074097	54.535168
152.087158	732.057251
164.087891	333.918457
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170.097	520.11792
171.089401	19.591618
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178.119675	112.764748
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180.052185	14.189911
183.103882	21.508207
204.11821	1977.501587
206.110367	16.552809
206.122314	62.614494
206.133911	20984.039062
206.145935	96.802101
206.151962	93.334915
207.162552	34.92292
227.111404	27.604088
227.119293	765.599243
229.132996	1196.149292
394.228546	458.487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225563
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1
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INCHIAUX=PDJFCIIMPPXKEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225563
SCANS=14080
38.029724	92.71048
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81.073517	393.998322
83.052406	89.59404
83.088364	67.212486
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170.091614	45.696373
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188.108383	480.407349
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206.117416	2029.364014
208.079346	152.726639
234.147949	345.584839
236.120422	128.666718
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250.143814	59.184914
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264.15625	745.640686
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286.101074	14992.932617
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296.130463	2559.506348
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381.193085	70.246437
381.207062	957.62384
414.183289	4111.857422
416.179047	100.605682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225564
PEPMASS=489.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
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INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225564
SCANS=14081
38.567223	11.0
70.032791	93.0
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170.10437	72.0
322.164612	285.0
327.954651	12.0
583.05658	11.0
729.667664	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225565
PEPMASS=467.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
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INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225565
SCANS=14082
42.04604	463.858215
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272.177032	282.649261
300.18277	2550.765137
396.212433	147.963318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225566
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vofopitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XILNRORTJVDYRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225566
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229.074829	107.890717
229.128235	33.49762
244.068878	155.235382
246.08696	102.009697
254.093155	73.07988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225567
PEPMASS=480.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-536924 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2nc(-c3c(NCC(O)c4cc(Cl)ccc4)cc[nH]c3=O)[nH]c2cc(N2CCOCC2)c1
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INCHIAUX=ZWVZORIKUNOTCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225567
SCANS=14084
69.049736	76.811783
145.076462	360.612274
148.088654	64.090546
157.063797	15.109688
160.086685	135.003998
169.076096	176.824448
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205.055145	138.610306
253.108826	638.231934
266.106323	62.23373
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290.103638	604.513062
291.124115	12.213831
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294.13446	1831.736938
296.143494	32.035889
296.150146	1106.249756
297.151031	23.883141
306.135864	94.294342
309.156525	166.598969
310.129517	553.565674
320.14502	83.799637
324.146301	689.414978
324.174988	60.82901
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338.151001	52.404938
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408.122162	434.408539
408.130676	11.630229
410.115021	106.892563
416.12735	1559.927734
418.125977	95.849724
418.144623	1189.43689
419.156281	36.125431
420.133606	125.015663
420.147095	290.753082
422.136688	707.027344
423.159454	24.366301
430.134735	26.605753
434.137238	2517.008789
436.13736	612.339233
436.154205	2861.060547
436.183167	12.885553
438.14032	52.925964
438.152954	387.596619
444.163086	239.638794
452.146973	48.502293
462.169556	3011.418701
464.198914	66.654388
480.180817	8559.545898
480.208435	49.266064
481.187683	239.960495
482.16391	13.186528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225569
PEPMASS=362.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=107813-63-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cc(OCCCc2n[nH]nn2)cc(OCc2nc3ccccc3cc2)c1
INCHI=InChI=1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
INCHIAUX=XDPLTERFGJAMRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225569
SCANS=14086
39.036331	31.162176
55.036743	89.304008
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69.002411	34.359661
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80.054382	73.203804
81.037735	53.556122
83.063362	430.62088
83.072762	33.42165
90.049637	97.312096
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93.036285	55.21196
95.05204	91.605179
96.046944	538.063721
108.045219	30.981956
115.055153	6704.852051
115.067123	42.746548
116.050041	1758.921753
116.061546	375.743896
117.045036	22.505602
117.078728	33.584141
119.052902	28.275164
120.083221	52.71006
121.062515	116.01973
123.045349	107.197823
124.040047	367.618835
128.049957	901.09259
128.057083	49.900284
134.047867	331.127899
134.062119	47.717018
135.043777	85.894318
136.038483	71.563171
138.055389	47.701511
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142.065445	16405.482422
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143.057739	143.515213
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143.072906	28365.458984
143.082504	25.11281
143.086807	193.095093
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147.055908	644.537476
147.064697	62.859806
149.077911	28.813696
154.063583	25.651161
156.081238	191.456268
158.059464	86.606461
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164.071198	95.430634
167.072342	167.961212
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176.085114	62.838818
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180.079788	224.737427
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183.079514	46.136848
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208.07724	56.076729
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217.086349	50.655273
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223.104004	34.246803
224.115967	45.422779
231.092239	146.659439
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234.091125	506.891754
235.100586	32.772678
248.069611	96.944344
248.096115	34.17094
250.086487	200.94635
251.093231	1103.848145
251.099579	21.263269
256.112946	28.568052
259.086884	185.303162
260.070007	63.446838
262.116119	53.648647
262.127625	106.379303
264.102264	303.225769
265.097809	43.690922
271.123535	82.399559
272.109558	102.497704
276.089355	101.187248
277.1091	37.281864
278.120087	123.174301
287.116333	53.26796
288.126038	43.155167
289.098297	215.111877
290.117737	366.523804
292.133484	269.225555
300.101501	89.136459
301.129242	35.43285
302.109741	48.857327
302.117828	1188.013428
302.134857	69.399002
316.145081	56.09642
317.121307	140.535294
317.129639	95.197876
318.131805	174.534668
319.131653	53.234741
319.144318	1105.755127
320.151947	65.149506
334.155121	605.450012
335.164093	50.626122
362.159241	53.28017
363.167236	26.566135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225570
PEPMASS=460.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8190276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)C(Cc2cc(N(C)C)ccc2)=C(C(=O)O)c2cc3c(cc2)OCO3)cc1
INCHI=InChI=1S/C27H25NO6/c1-28(2)20-6-4-5-17(13-20)14-22(26(29)18-7-10-21(32-3)11-8-18)25(27(30)31)19-9-12-23-24(15-19)34-16-33-23/h4-13,15H,14,16H2,1-3H3,(H,30,31)
INCHIAUX=MIWZHEUBOPBWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225570
SCANS=14087
42.047451	142.0
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133.087234	240.0
135.04483	2560.155273
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306.112549	148.0
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334.106903	99.0
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368.15976	60.0
397.442169	28.0
414.17514	88.0
424.156006	55.0
442.156158	61.0
443.15741	67.0
443.176971	79.0
460.1698	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225571
PEPMASS=450.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicodicosapent [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cnccc1
INCHI=InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)
INCHIAUX=YYQALOWPCKMFDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225571
SCANS=14088
43.029297	191.545288
44.060944	239.569702
53.046875	267.97876
55.062256	879.502808
67.059555	2161.582031
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81.086052	20.696609
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91.05645	3311.191895
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103.055534	221.099319
105.045944	94.762016
105.071236	1194.44519
106.029968	8040.700195
106.040085	104.165489
106.046486	119.178902
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115.054077	391.520874
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119.086525	916.637512
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128.061722	143.396378
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149.097824	76.375885
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166.097519	2915.890625
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171.11615	205.907013
173.133942	274.488617
187.146088	163.485458
225.16124	123.572121
327.277191	567.39563
328.261261	206.660416
450.295654	118.892845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225573
PEPMASS=402.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anisperimus [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)CCNCCCCNC(=O)OCC(=O)NCCCCCCN=C(N)N
INCHI=InChI=1S/C18H39N7O3/c1-15(19)8-13-22-9-6-7-12-25-18(27)28-14-16(26)23-10-4-2-3-5-11-24-17(20)21/h15,22H,2-14,19H2,1H3,(H,23,26)(H,25,27)(H4,20,21,24)
INCHIAUX=PZDPVSFZTKORSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225573
SCANS=14090
55.054161	94.813805
57.069294	27.869177
70.066475	28.09086
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153.100662	32.043068
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169.133713	123.775604
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170.127701	59.890778
185.092606	12.792105
186.158371	57.300823
200.141098	13.435774
217.165955	283.753296
217.170517	25.902824
301.227478	17.190071
360.296783	83.946854
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368.26239	66.011238
385.291656	169.822266
402.316986	181.61879
402.323547	35.111946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225574
PEPMASS=409.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Montirelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(N)=O)NC1=O
INCHI=InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)
INCHIAUX=RSHMQGIMHQPMEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225574
SCANS=14091
58.995541	35.572079
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120.054405	22.393101
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157.041382	61.315228
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234.134918	21.75617
239.095306	121.312012
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268.099274	18.084492
295.076233	14.449636
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295.098511	12.382157
409.160187	21.837816
409.169434	64.887512
409.188171	10.522547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225575
PEPMASS=311.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pamatolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NCCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H26N2O4/c1-12(2)18-10-14(19)11-22-15-6-4-13(5-7-15)8-9-17-16(20)21-3/h4-7,12,14,18-19H,8-11H2,1-3H3,(H,17,20)
INCHIAUX=UGENBJKPPGFFAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225575
SCANS=14092
43.017895	305.44281
43.054375	196.777603
44.049458	370.571533
55.018391	567.982117
56.049538	4418.366699
58.065174	1028.887451
72.080566	2264.396484
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103.053635	1929.196899
105.069626	2191.828125
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115.054329	663.007935
116.061813	702.141296
116.106842	3062.645996
119.084549	433.256561
120.057846	180.50914
121.064766	4548.98584
128.050308	164.519058
128.062607	126.655281
129.068802	361.407104
131.048492	412.655273
131.061661	76.827637
131.084305	978.605896
133.064682	2824.518555
141.069641	338.759766
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158.059525	112.172363
159.080566	7510.715332
173.058792	81.090149
176.070602	261.459106
176.106689	183.02623
177.091461	507.926147
184.073837	68.515099
190.084702	378.433319
194.120499	142.290726
202.086334	1041.508789
220.115723	77.565132
222.1082	206.67952
234.110855	431.038574
269.148834	1070.945557
279.167694	137.940048
293.179749	50.871723
311.196625	3111.462646
312.210602	91.229118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225576
PEPMASS=374.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bunazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)N1CCCN(c2nc3cc(OC)c(OC)cc3c(N)n2)CC1
INCHI=InChI=1S/C19H27N5O3/c1-4-6-17(25)23-7-5-8-24(10-9-23)19-21-14-12-16(27-3)15(26-2)11-13(14)18(20)22-19/h11-12H,4-10H2,1-3H3,(H2,20,21,22)
INCHIAUX=RHLJLALHBZGAFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225576
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BEGIN IONS
TITLE=CCMSLIB00016225577
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225577
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398.597839	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225578
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225578
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225579
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AESATWJIMVTHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225579
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225580
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=XDPLTERFGJAMRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225581
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156.081406	112.48494
157.077744	178.242004
158.060165	34.170639
160.075775	1027.199829
167.072449	381.991699
168.083206	37.064129
169.07724	144.718018
173.059525	46.981224
174.056641	348.500397
175.086472	2115.380615
180.08136	204.687897
182.061447	69.396339
182.097549	141.378799
183.074539	76.357994
184.075439	84.210716
191.075058	106.768265
191.081482	517.840698
194.096313	154.646194
195.091141	75.049461
195.104172	62.421036
196.088669	42.007187
206.095596	301.102051
208.073242	51.142265
208.112564	60.246475
209.083801	85.65123
210.05658	52.812214
210.089767	121.496048
218.095459	37.775242
220.099411	88.854073
222.094086	59.809196
223.094727	56.405014
224.113098	38.93306
231.091202	150.942871
232.077393	48.462833
233.075134	59.016464
233.083679	68.662102
234.091354	645.51062
236.068863	19.748741
236.108566	49.803024
246.094284	52.008888
247.088226	68.624237
248.092911	27.456337
250.083633	102.635925
251.093689	1520.249756
259.088135	257.976959
261.104095	154.934158
262.1203	119.595161
263.130127	62.041378
264.09082	73.872498
264.103912	452.183136
271.124268	19.146591
272.104706	108.669678
276.09433	47.431171
278.116272	207.956802
289.095795	264.236511
289.10672	45.20882
290.117767	443.811035
290.126221	63.971844
290.134796	81.352715
292.134613	397.141113
299.119354	22.168104
300.100403	107.608788
301.099396	86.660347
302.118683	1555.669922
316.150482	98.080223
317.12558	351.205475
318.13562	167.052933
319.145172	2123.998535
334.155701	766.587769
362.161316	75.882973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225582
PEPMASS=469.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162767 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1cccc2ccccc12
INCHI=InChI=1S/C21H13Br2NO2/c1-12-9-10-16-17(22)11-18(23)20(19(16)24-12)26-21(25)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3
INCHIAUX=RJOYQBQWYVEPQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225582
SCANS=14099
127.038414	22.0
127.053864	1949.721191
145.062683	326.886597
145.068069	390.113403
146.507263	23.0
147.644394	12.0
147.86203	20.0
155.034302	85.0
155.049332	5916.0
155.061325	1219.519409
155.992065	25.0
156.056122	125.544891
156.164734	11.0
1278.911987	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225583
PEPMASS=277.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etintidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN=C(NC#N)NCCSCc1c(C)[nH]cn1
INCHI=InChI=1S/C12H16N6S/c1-3-4-14-12(16-8-13)15-5-6-19-7-11-10(2)17-9-18-11/h1,9H,4-7H2,2H3,(H,17,18)(H2,14,15,16)
INCHIAUX=KEDVUOWPLAHMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225583
SCANS=14100
37.007401	116.897453
39.023151	489.688538
41.03854	211.120941
42.034168	947.335327
43.028797	107.97348
44.04958	264.29541
44.979324	85.653938
52.017513	102.327972
53.039448	54.939884
54.033562	4348.556152
56.049133	406.53537
59.99929	53.831123
61.010471	2715.961182
61.018394	65.245049
62.008968	48.635303
63.005791	45.361702
65.038857	288.770935
67.040955	67.70417
68.02462	608.68927
68.049454	1298.769165
69.044678	214.171448
70.040169	88.009109
70.994835	361.676392
71.990753	59.397919
78.033897	88.909859
80.05172	59.252533
81.04454	3373.879395
81.057922	52.741611
82.053131	75.087883
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85.051514	63.602055
86.006058	176.866623
87.025131	98.698013
88.021942	55.096684
94.038834	22.47508
95.059868	39250.386719
95.070122	232.759247
95.343124	41.613724
95.42643	17.492933
95.65316	16.424156
95.736649	15.821877
95.747787	14.761061
95.756096	10.283879
95.795715	10.308588
95.835136	24.989128
95.959991	20.557924
95.99659	14.700115
96.05603	379.206573
96.069153	46.916901
96.380653	17.864201
97.008598	48.340599
98.005363	49.985325
99.026482	588.636108
103.032295	1169.28418
106.039978	941.824707
107.059967	109.367638
113.017242	56.038452
114.036652	237.339478
123.066284	3293.927002
124.064316	105.258362
124.08651	67.756729
128.027359	334.831787
128.041901	44.008739
141.048004	4303.666992
149.08165	55.956764
155.063644	40.572067
156.058838	125.611191
172.087921	25.551291
183.070023	3878.00708
183.079803	107.014854
184.064545	69.543152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225584
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1CCCNC1c1ccccc1
INCHI=InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3
INCHIAUX=DTQNEFOKTXXQKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225584
SCANS=14101
41.037949	127.620354
42.033485	95.735382
54.034149	145.076065
55.054131	737.832642
56.04921	546.874878
65.038284	2611.269287
67.041763	208.044922
68.049583	616.84375
77.037804	1723.886475
79.055046	66.894485
80.050446	339.802948
82.064514	2350.551025
91.032364	76.520058
91.054131	80145.710938
91.065727	1253.417358
91.331207	203.079712
91.33712	114.977135
91.629654	46.502762
91.639473	36.527145
91.659019	28.778055
91.696381	47.194038
91.769531	54.10796
91.796516	32.800606
91.809341	20.627407
91.855949	39.624668
91.874786	31.920799
92.100029	11.727787
93.069664	5083.058594
103.053818	2994.914551
104.049065	672.61499
105.042603	34.982494
105.069817	1671.232422
106.061981	129.011719
109.063873	1230.359131
115.053627	3531.963379
116.062927	478.942383
117.056923	3351.072754
117.069168	2270.812744
118.064682	289.637207
119.060287	1398.250366
119.072174	1794.825684
121.064621	20418.546875
121.075348	271.898041
122.075859	146.200684
128.062012	2013.20752
130.065231	3178.904053
131.063461	123.058647
131.085388	2273.816895
132.009979	42.255856
132.080612	11367.728516
132.831482	61.210411
141.070831	121.324883
142.076599	86.505074
143.086258	480.850586
158.096008	211.887741
160.095947	76.466026
160.112152	34249.0625
160.127304	209.178467
161.102127	33.599945
161.247818	11.367563
161.457184	30.618713
161.523163	31.292368
297.195526	187.007141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225585
PEPMASS=569.95
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefazedone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)
INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225585
SCANS=14102
367.979706	98.086082
393.979462	185.762939
395.976227	284.203064
411.963928	74.803169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225586
PEPMASS=547.968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefazedone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1
INCHI=InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)
INCHIAUX=VTLCNEGVSVJLDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225586
SCANS=14103
44.979034	99.037071
54.034119	61.684292
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67.054184	89.926483
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82.028244	516.100586
85.009903	260.777924
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104.0495	80.530251
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114.000854	81.671402
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115.009193	364.947571
119.059975	195.811325
120.044212	140.429077
120.067818	240.208588
124.022141	36.817539
125.026642	150.134567
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132.989182	185.525223
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138.0383	116.914917
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147.053879	273.350891
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148.072708	48.202229
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152.017288	140.70491
153.048355	899.718933
154.032013	212.943283
163.968414	111.687309
164.015686	37.073845
165.964478	154.722626
176.972366	243.784012
176.978165	176.336914
177.963837	40.512539
178.971695	205.141739
181.042664	3580.57373
181.052902	60.4953
183.038391	142.890656
203.959961	358.922424
205.956558	291.190796
209.037231	42.84491
225.03331	51.205078
244.988068	66.110176
246.984955	179.287354
247.003922	50.065395
271.00354	88.122543
276.957825	92.765541
277.96582	95.461586
278.95752	111.15567
280.031067	22.885368
310.018646	46.56591
344.002899	1653.420654
346.000061	1106.352661
347.991791	56.783653
387.993408	89.962196
389.984161	32.960209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225587
PEPMASS=275.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ropivacaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCCCC1C(=O)Nc1c(C)cccc1C
INCHI=InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)
INCHIAUX=ZKMNUMMKYBVTFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225587
SCANS=14104
39.023296	181.784576
41.038586	828.064819
42.033749	290.755707
43.054192	640.920471
53.039227	76.643364
55.05407	583.749817
56.049458	5636.664551
56.058033	39.740864
67.053558	420.700378
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123.081146	48.930199
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127.227295	44.367794
127.242188	80.331772
150.092117	201.578583
275.21106	282.56958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225588
PEPMASS=491.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pomisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc(-c3cn4CCCCc4n3)cc2C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C31H30N4O2/c1-3-28-33-30-20(2)16-23(26-19-34-15-7-6-10-29(34)32-26)17-27(30)35(28)18-21-11-13-22(14-12-21)24-8-4-5-9-25(24)31(36)37/h4-5,8-9,11-14,16-17,19H,3,6-7,10,15,18H2,1-2H3,(H,36,37)
INCHIAUX=SOYCBUUKISWFER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225588
SCANS=14105
193.065292	557.088684
211.074875	757.984802
252.13913	91.546837
279.160034	156.856339
281.176483	1085.204224
473.23349	717.16449
491.244446	5970.577148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225589
PEPMASS=324.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufetolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
INCHI=InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3
INCHIAUX=AKLNLVOZXMQGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225589
SCANS=14106
35.999969	70.101303
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123.044258	657.853394
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131.047775	201.686661
133.029007	21.279167
133.064026	241.317993
135.043869	263.431458
135.080353	67.585167
137.021942	73.296768
137.060364	213.932785
145.067459	97.733421
147.043152	523.63031
147.080704	86.659241
149.059494	494.375977
151.074982	796.701233
157.063858	64.827576
161.061523	161.513519
162.850784	33.036697
163.075455	119.231178
165.057953	88.270813
165.091415	69.012764
166.084885	414.6987
175.075226	406.368958
177.09201	262.353638
178.085434	227.504883
183.086105	53.042702
184.09639	854.16272
187.076294	23.209059
189.089813	180.448547
191.106522	62.477089
192.078766	119.124191
193.079239	44.095036
193.085587	328.085541
195.099731	65.399788
196.097733	52.36586
197.101532	60.448742
203.108154	53.007584
215.10759	107.502434
221.117508	1148.958496
250.144531	1108.236206
268.154724	15806.882812
269.149872	106.061813
324.218109	1066.178833
325.206421	62.270447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225590
PEPMASS=346.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bufetolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
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INCHIAUX=AKLNLVOZXMQGSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225590
SCANS=14107
55.053791	30.551083
57.032959	53.909023
74.059998	65.136879
79.054619	21.483181
95.052338	26.945793
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109.064346	36.497501
130.122971	27.734835
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152.104431	33.755383
175.036407	56.983685
216.075012	244.147995
217.083771	382.438477
227.061188	17.411175
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273.099243	21.495291
273.10965	690.436584
273.121399	18.554899
290.136658	78.855392
346.186554	35.414742
346.19873	1766.149292
346.209625	31.701441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225591
PEPMASS=394.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7X2U66KMP7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)Cc1cc2c(cc1)ccn2C1CCN(CCc2ccccc2F)CC1
INCHI=InChI=1S/C24H28FN3O/c1-26-24(29)17-18-6-7-20-9-15-28(23(20)16-18)21-10-13-27(14-11-21)12-8-19-4-2-3-5-22(19)25/h2-7,9,15-16,21H,8,10-14,17H2,1H3,(H,26,29)
INCHIAUX=CQEOXWCXSBFJMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225591
SCANS=14108
39.023384	38.940979
55.054173	1471.830322
56.049511	389.114868
67.053177	48.234474
69.069855	615.964478
77.038422	1118.538818
82.06395	146.138855
84.080811	633.106262
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102.045822	111.310493
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103.054092	18394.554688
103.06636	148.249741
103.077156	49.28233
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105.04528	87.030861
109.043312	211.785034
115.054413	106.048172
117.070229	87.64621
118.063057	78.229843
123.011726	134.555588
123.025864	46.163994
123.043442	51.31271
123.047569	18.501968
123.060493	74459.570312
123.073715	1061.942261
123.381294	94.916504
123.389786	74.505089
123.691727	29.265272
123.878952	13.945253
123.942841	30.857117
123.951637	27.683283
124.00666	53.133335
124.112068	19.662897
130.065659	390.839417
135.046967	80.472931
135.060516	639.753296
137.07579	40.074741
138.071503	533.126831
147.05983	81.156815
149.076141	53.207897
150.071091	599.402344
152.086075	442.530609
162.074142	67.475586
164.086349	135.715027
166.101486	121.487099
169.091934	119.25489
170.096725	423.225311
178.078293	97.448975
178.102753	23360.595703
178.124588	31.68729
179.563065	18.681364
180.461655	12.036001
180.625961	19.141809
189.102707	78.173416
198.095032	33.516048
204.11821	2340.507812
206.000641	12.208032
206.046906	11.937358
206.133667	23275.359375
206.152237	103.798622
226.145859	22.203739
227.119263	561.676392
229.127594	72.514145
229.13324	1499.813354
394.229584	404.927734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225592
PEPMASS=395.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(NC(C)=O)cc2)CC1
INCHI=InChI=1S/C24H30N2O3/c1-3-29-23(28)24(21-7-5-4-6-8-21)14-17-26(18-15-24)16-13-20-9-11-22(12-10-20)25-19(2)27/h4-12H,3,13-18H2,1-2H3,(H,25,27)
INCHIAUX=QMIVSAYLTUKLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225592
SCANS=14109
42.034107	129.295425
43.017494	163.455338
54.034901	27.593664
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70.067375	124.365036
77.038582	605.032959
79.05442	111.098129
80.049385	54.584362
91.054123	493.589569
92.049263	139.963455
93.056534	252.102829
93.069122	1359.888794
102.045998	78.222023
103.054062	2136.612061
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105.046585	80.285713
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118.065475	789.205872
118.072845	27.716906
119.080193	55.258167
119.954613	70.746109
120.044113	120.217133
120.061829	116.767891
120.067207	98.854202
120.08062	64499.996094
120.093117	932.184021
120.098076	16.880621
120.398827	75.807114
120.668274	11.163596
120.726845	11.430536
120.756149	37.798492
120.907433	11.165154
120.925934	23.655416
121.049789	10.026683
121.06488	2017.739136
121.076042	299.718628
121.530273	22.897997
131.083603	73.877892
132.080948	24.869829
143.070145	20.417192
143.08934	40.406292
144.081345	573.607605
160.112854	233.573151
162.091644	12287.511719
162.106949	106.860741
163.845184	20.519438
189.099518	50.455952
191.116348	141.11203
191.12149	53.258183
232.132751	98.750862
234.150101	302.405579
235.155121	81.606522
246.147919	463.790527
260.164185	66.362114
321.196686	2872.92749
321.211517	89.812096
322.183838	61.475677
322.210022	28.328001
349.183075	45.156353
349.194153	374.396851
367.201752	743.014465
395.233398	7842.141602
395.261322	85.994781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225594
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1H-Benzimidazole, 2-[[[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-3,5-dimethyl-2-pyridinyl]methyl]thio]- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CSc2nc3ccccc3[nH]2)c(C)c1OCC1COC(C)(C)OC1
INCHI=InChI=1S/C22H27N3O3S/c1-14-9-23-19(13-29-21-24-17-7-5-6-8-18(17)25-21)15(2)20(14)26-10-16-11-27-22(3,4)28-12-16/h5-9,16H,10-13H2,1-4H3,(H,24,25)
INCHIAUX=PDJFCIIMPPXKEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225594
SCANS=14111
37.007824	79.156265
39.022835	792.099243
41.0387	1453.054077
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43.017883	549.741089
43.054615	450.436371
45.033836	64.257111
53.039021	105.889915
55.053783	248.953812
57.034767	55.599735
59.048977	1323.45813
59.054077	70.06871
65.037704	140.46698
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69.032616	138.428711
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71.049263	1768.029419
77.038734	1005.432007
79.054085	957.741821
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103.055046	164.03479
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168.047729	14765.310547
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170.040588	125.234253
170.094238	51.629684
172.072952	55.325191
173.082794	119.054428
174.09137	165.99939
176.107086	1513.51355
176.114502	71.959755
178.123093	225.588943
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188.114044	142.268402
191.093231	156.887878
191.127213	47.713333
194.11647	640.970947
194.130783	62.821468
206.117691	1718.149658
207.128693	75.382545
208.08049	40.830837
224.118378	42.610508
234.149597	90.72142
237.125443	72.458443
246.150238	100.257164
249.132339	39.012592
252.113434	401.390289
253.121536	2502.304932
264.158386	496.728821
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286.101074	12991.666992
288.09079	50.514275
288.098175	294.470703
296.132507	2365.279053
297.129822	194.069077
308.146912	42.324131
326.132599	69.944305
356.145081	58.14275
381.203613	698.686707
414.184937	3202.331299
416.174744	48.327328
416.181702	38.861477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225595
PEPMASS=467.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
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INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225595
SCANS=14112
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300.182953	2023.716919
300.211517	34.595043
301.180969	45.052006
396.208679	137.716995
467.252777	54.35257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225596
PEPMASS=489.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trefentanil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1F)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1
INCHI=InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3
INCHIAUX=RJSCINHYBGMIFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225596
SCANS=14113
56.049561	150.774597
70.028641	45.115398
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125.071602	103.586876
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190.063263	142.386856
229.13562	98.850082
300.180176	102.268761
322.165436	850.050476
489.239838	41.15905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225597
PEPMASS=433.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SCANS=14114
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229.058243	8538.268555
229.076004	106.949722
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244.067749	99.780312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225598
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZWVZORIKUNOTCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225598
SCANS=14115
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438.167542	31.63825
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480.179626	7377.439941
481.205627	20.55131
482.162292	96.245308
482.202972	23.940931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225599
PEPMASS=460.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8190276 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MIWZHEUBOPBWQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225599
SCANS=14116
77.038101	2161.901367
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442.164612	4020.195312
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442.197388	19.80488
444.165924	41.639408
460.17572	924.399414
461.181274	91.596817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225600
PEPMASS=385.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3380758 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F)N1CCCCC1
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INCHIAUX=GNUWMHZBYZTTRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225600
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385.070862	50.48724
385.103699	9166.06543
385.122009	101.910667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225601
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016225601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225601
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201.165817	96.256264
327.280304	663.176331
328.265259	214.165695
449.286072	547.628784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225603
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befunolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
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INCHIAUX=ZPQPDBIHYCBNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225603
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250.107483	7186.396484
274.143768	2384.369141
292.154388	8121.37207
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225605
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225605
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225606
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016225606
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225607
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225607
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016225608
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225609
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=919482-44-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1
INCHI=InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2
INCHIAUX=DTAPURRKADLRKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225609
SCANS=14126
41.047894	355.515411
42.042709	1122.623047
44.057674	2154.112549
55.060093	1881.741821
56.055405	274.869995
57.040024	120.956741
65.042953	350.848328
67.058113	3918.947754
68.052818	353.321503
69.073273	2350.501953
70.068588	1304.224121
77.041283	3006.108643
77.052094	103.472755
78.04911	108.467628
79.056671	5656.356445
79.066154	119.713753
81.07238	1763.401367
82.067024	467.114807
84.082619	1888.582764
91.05587	3622.433594
91.062637	78.586456
91.069572	80.855034
93.071327	9220.529297
93.08358	91.582291
94.969604	11.414921
95.051445	169.994797
95.087128	289.136475
96.081963	11771.453125
96.089256	57.741905
97.080032	14.05604
98.050613	90.197372
98.097664	9311.766602
98.105942	130.364609
105.070976	810.769287
106.213928	22.321632
107.07576	64.84758
107.086708	4049.016113
119.060692	426.844177
119.087402	150.781387
121.10244	273.897247
123.103752	69.248177
124.113136	90.8797
130.066269	248.750015
131.059509	59.216366
135.056061	525.055786
135.102448	80.71489
135.117767	1060.724976
136.111496	82.164513
145.075516	193.132446
147.055176	995.274475
147.117905	34.402386
148.052032	52.945389
149.131104	105.434792
159.092239	372.138123
161.070908	201.081497
164.143143	265.034393
169.068527	61.061295
170.081345	72.857841
171.091949	723.857422
173.070877	547.26593
176.139496	59.732796
185.070663	604.153748
185.106689	80.057465
187.087219	2118.580811
190.159607	267.343628
191.082016	656.000427
199.087585	2241.863281
201.100601	154.413345
213.10466	277.987091
216.174988	665.280029
217.586746	12.618279
218.190414	3615.320557
221.092026	639.216553
225.101318	418.285553
242.12941	70.029594
243.111801	972.41333
247.108582	246.274292
261.123199	15500.057617
261.134491	12.37359
261.139618	101.334839
262.198425	24.699022
263.024963	13.100528
273.122894	32.154652
275.139252	1643.90332
292.165924	516.36322
304.152252	16.013149
304.165222	30652.115234
304.187012	81.787605
304.283661	46.243828
305.181274	152.786194
305.191345	34.731144
305.32074	15.474552
305.503906	33.350231
426.274689	28884.126953
426.299133	211.02774
426.431305	28.464249
427.32016	55.035473
427.490204	32.772606
429.267395	11.028003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225610
PEPMASS=297.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O
INCHI=InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3
INCHIAUX=MMSFHQSHXRMPLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225610
SCANS=14127
43.026218	1645.143677
51.028709	285.386414
59.054195	2117.453125
78.036461	2326.969971
79.056229	413.480865
89.040619	168.792465
96.037239	34.62236
96.045784	11326.249023
96.052048	228.935898
96.057724	112.316757
104.050423	279.132355
105.071228	308.624603
116.04966	318.507874
117.034203	88.844276
129.069565	86.914207
132.044464	1556.699341
142.064804	56.015781
144.045074	1190.351074
144.078934	86.018814
160.075729	6851.462891
161.028336	62.571159
184.073547	86.451202
202.087357	52.764183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225611
PEPMASS=516.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225611
SCANS=14128
44.057076	139.170929
56.055	453.127075
58.07011	538.839478
69.037384	164.251968
70.067856	66.257416
72.047348	723.050476
73.079155	86.405525
74.062431	184.768463
84.069885	111.714355
84.082169	178.701385
88.991402	85.713913
100.076454	1326.766968
100.990204	109.568268
108.044144	205.577148
112.076256	1633.266113
116.001602	1517.55896
117.100113	27.396336
117.997963	109.297462
128.752167	31.404919
129.102753	74.263557
143.011948	1938.848633
145.007751	287.756866
146.068237	71.880875
155.081009	193.694839
155.085434	138.038574
157.06459	329.325958
161.022583	884.662781
165.070969	40.641262
170.992355	58.479633
171.006607	26956.765625
171.019562	110.172134
171.024673	90.207855
171.853287	16.287752
172.018417	14.732172
172.134735	17.675453
172.173889	21.64863
172.940643	36.051373
173.003342	3855.716309
173.992599	38.285118
183.080902	436.632141
189.016785	2298.158447
191.014496	270.239868
214.048828	190.848251
218.11731	251.853287
228.052673	143.727615
228.064606	20585.537109
228.083694	65.380119
228.093475	15.605193
229.007858	14.781762
229.099182	27.183603
229.249496	39.810287
230.062241	3814.187012
242.044067	200.712341
244.132797	2335.915771
253.097137	51.505871
255.074539	334.809631
256.060394	1590.210205
258.055359	47.490387
261.159973	3381.848389
271.146271	163.817017
272.128662	51.879326
281.086792	219.899704
281.09375	92.343155
299.090942	241.348053
299.103149	2786.663818
301.099579	806.552673
346.214417	165.031235
357.152649	31.222721
431.155334	25.696171
498.201202	290.677979
516.210266	997.427368
517.220886	240.662384
518.199585	35.849899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225612
PEPMASS=538.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225612
SCANS=14129
250.04631	88.645531
252.124878	46.885632
283.141785	77.972893
295.074158	51.267048
322.091888	44.117298
538.192139	561.427979
539.188904	71.627373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225613
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225613
SCANS=14130
43.026241	898.907104
54.039463	92.988342
56.05471	341.160156
58.071049	226.64592
67.044441	73.448814
67.058151	21.986471
68.053169	861.64917
69.060921	167.964447
70.068512	664.590515
72.083824	172.372635
81.060081	124.473686
82.067123	1314.828735
83.062408	82.229317
83.075302	268.94635
84.069893	228.235321
84.082619	607.793823
87.045837	8168.641602
87.05764	83.991241
88.079376	122.405594
94.064499	94.758774
95.07534	121.227539
96.082184	1463.804688
97.061378	29.110867
97.077217	5762.320801
97.090759	399.43634
98.076485	150.435257
98.097992	78.157791
98.128304	18.711412
103.055038	262.824066
108.082283	84.222984
109.077293	403.748016
109.088768	66.081215
110.084969	698.462708
110.097382	467.376038
113.104347	86.853676
115.054871	175.632538
116.070724	256.765167
123.092552	611.944885
128.060959	277.819763
130.087265	114.962791
137.014404	138.432709
137.107269	274.16272
139.122437	831.084534
142.085693	537.448242
143.117554	131.414368
151.120758	113.977333
152.13002	343.015198
162.019333	27.2694
170.105164	3003.85791
170.117767	50.55196
171.115738	76.162827
183.113556	30.097042
184.119888	76.954552
185.127518	335.093475
199.144272	50.749474
202.077454	104.605247
203.08577	326.397064
210.049805	141.643234
211.145126	387.154388
221.042755	1000.340576
231.002838	2235.999268
234.049179	124.218773
235.058273	1067.39978
235.069183	17.885136
236.064514	1332.47876
238.053436	520.905945
240.05188	79.954407
245.019638	380.876953
256.01059	467.483765
271.03418	4439.816406
273.023346	164.359543
273.031281	545.806091
273.049561	1260.248657
274.049744	144.045731
328.09317	129.248077
355.10257	387.87674
356.110596	4336.611328
383.132721	399.439209
383.144501	172.223267
385.13385	190.35379
401.142487	158.980225
443.130646	67.757965
443.155518	4914.896973
443.176117	32.642326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225614
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triflubazam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2
INCHI=InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
INCHIAUX=DMNPCIKBNDKNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225614
SCANS=14131
51.029022	41.778248
77.041534	311.18869
105.034164	770.492493
119.961769	32.62038
160.040726	34.979515
187.047302	179.374725
224.094162	222.971237
293.0896	5098.840332
293.111603	34.147026
293.126801	14.496221
294.204468	17.970671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225615
PEPMASS=530.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225615
SCANS=14132
123.081558	75.986183
152.051682	61.694588
342.149231	391.998596
442.237335	316.363068
531.255676	28.122503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225616
PEPMASS=508.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225616
SCANS=14133
41.049606	88.608078
43.026524	101.350731
43.062778	188.503662
55.060032	178.846527
67.056595	117.736404
67.0653	18.940542
69.073502	402.233368
71.000961	62.50436
71.052277	582.494812
79.05455	113.734642
81.072311	399.18927
93.071198	92.697128
95.086197	267.675232
97.102135	43.296345
105.071136	124.970428
107.086243	60.647537
108.081871	86.585716
109.064774	78.020302
109.101723	320.520905
111.026329	77.131187
112.021904	156.980652
113.059372	161.372101
121.099838	131.128326
125.04248	195.261963
125.096992	71.648758
131.084595	78.592934
137.09668	174.978714
139.111771	82.724434
147.116013	63.907604
149.131897	87.439217
150.036636	87.536774
152.050644	102.248886
153.091049	82.589333
164.052628	137.616348
165.124191	61.73571
166.068283	769.976929
178.06633	206.280579
180.079865	45.668587
192.084473	94.480042
230.099014	65.9011
302.158691	129.582977
320.168732	817.179565
332.203613	173.471924
360.23822	59.034088
384.233459	80.02179
402.243134	288.331512
420.256012	177.589935
448.250549	49.859566
508.264618	77.436783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225617
PEPMASS=559.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cevoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34)
INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225617
SCANS=14134
43.026062	1140.534424
69.036751	3722.990234
91.055893	434.696716
93.03376	143.299118
105.070305	116.14563
117.056984	262.019409
118.005798	20.098478
118.065414	72181.484375
118.07856	659.773254
118.381004	81.078583
118.38784	54.161346
118.712662	41.397594
133.065491	149.613953
144.044159	428.385071
156.99704	183.409134
162.056213	303.897339
163.062851	12135.240234
163.90744	35.665276
164.147552	10.748035
172.03656	1789.797607
173.020935	246.030945
179.05658	164.720291
190.047821	108.173378
240.062973	15598.802734
240.079529	182.165527
396.049561	69.015717
414.061646	101.616943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225618
PEPMASS=581.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cevoglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34)
INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225618
SCANS=14135
43.02597	109.359009
97.068893	100.828987
123.041809	117.99012
123.078934	16.067141
201.128403	81.624016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225619
PEPMASS=408.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225619
SCANS=14136
41.047401	746.221619
43.062611	1873.80481
55.058853	125.561218
69.07402	108.462914
71.089546	1502.020996
79.056969	1101.768555
81.072212	12219.507812
81.083069	115.904388
99.081741	1375.797119
103.055847	437.806976
127.030327	123.441475
130.030594	85.781059
131.049713	1818.831055
163.005768	2046.677734
165.00235	331.923126
180.031311	393.995911
180.039047	127.558121
181.018311	585.952698
294.043182	8733.618164
312.072723	75.243965
410.140717	88.39724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225620
PEPMASS=430.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225620
SCANS=14137
43.027	102.962158
81.072311	89.192863
109.101288	135.086945
121.100769	60.663738
123.081558	51.301651
317.032471	684.017578
319.028931	45.51421
430.128235	2324.76001
430.321991	62.201424
431.274658	152.16214
432.119995	254.736206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225621
PEPMASS=292.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Befunolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
INCHI=InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
INCHIAUX=ZPQPDBIHYCBNIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225621
SCANS=14138
39.0359	212.240585
40.030937	51.901424
41.050808	1003.143127
41.056774	209.654633
43.029339	8828.268555
43.03722	115.396072
43.066124	970.785339
44.060646	252.926971
55.025368	140.222092
56.05735	15904.714844
56.066936	67.691864
57.041077	182.703293
57.053707	67.260422
57.064526	132.373901
58.072647	2453.885254
58.077805	104.929771
65.044685	88.497108
71.078987	40.772877
72.085716	2777.858887
72.092743	83.969749
74.064659	3357.587402
74.070633	32.128792
77.04306	464.778412
79.058136	197.998932
84.084526	1238.549683
86.099579	65.908463
89.042053	82.14119
91.056908	2841.98291
95.051315	64.292877
98.09874	1809.843384
100.114326	680.821106
103.056519	2103.041016
105.034592	184.854126
105.071838	1017.291748
107.050804	205.994446
111.04657	50.772255
115.054802	330.125916
116.108139	1146.864746
117.034729	337.811035
117.071007	440.665741
119.050125	1135.182495
121.06591	65.266373
127.05687	72.523018
129.071381	66.668083
131.049561	686.161621
131.087433	176.042938
133.065445	492.10556
135.043381	211.973099
144.016647	95.751259
144.022278	255.790298
144.056915	286.835052
145.064911	439.314423
146.03566	66.121986
147.044418	1243.544434
159.043762	199.63588
159.081131	748.559937
161.022217	613.823303
161.059189	1241.024292
171.045029	167.80986
173.061234	273.164307
175.038956	171.698364
175.076752	309.975189
177.05452	9934.179688
178.076004	31.104443
187.049652	306.593597
187.075439	592.999756
189.054459	5047.87793
201.050186	58.638382
203.070404	9613.299805
203.082596	87.434196
207.065628	198.108215
215.070145	7212.077637
232.096909	1589.767456
233.079773	138.952499
250.10675	3613.434082
274.143707	1179.677368
292.154266	3751.989502
292.164886	130.284897
292.16806	84.694626
293.149963	26.211788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225622
PEPMASS=633.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Casokefamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
INCHI=InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)
INCHIAUX=XDRHVZLDLNGKLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225622
SCANS=14139
91.057098	60.508202
119.050262	73.726601
120.066032	47.909786
120.08181	6294.790527
136.076309	8646.889648
136.08754	54.147717
136.802322	33.485008
137.073563	193.630203
162.0923	220.714645
181.096405	439.042664
191.106705	71.627968
191.118042	882.057617
207.112	2143.759033
207.126389	46.714088
219.112488	972.838562
233.126862	75.007149
235.108154	2145.335205
235.128357	25.685703
261.124786	215.658691
290.139465	44.376816
290.149933	333.587402
299.140717	88.129997
306.144714	16.128534
309.162201	72.412735
325.148285	64.774086
325.154877	207.019089
327.136536	173.873703
337.154175	211.013153
353.149902	165.338287
382.175568	982.953064
398.172028	104.872574
408.192566	41.782959
409.195892	43.1306
410.201019	14.42221
425.219604	258.192078
453.215698	169.804108
455.220642	26.135675
469.204163	47.644245
472.225342	49.844841
500.217682	64.152771
500.223145	44.45269
545.239807	30.134853
571.255676	124.244362
588.280701	44.68399
616.277222	31.990204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225623
PEPMASS=459.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZD-4190 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCn2ccnn2)cc2ncnc(Nc3c(F)cc(Br)cc3)c2c1
INCHI=InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)
INCHIAUX=YBTGTVGEKMZEQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225623
SCANS=14140
77.042442	149.0
78.051376	305.0
91.058052	385.217957
91.066833	90.0
96.057991	314.0
102.037216	83.0
104.049675	395.0
106.041779	662.0
106.054672	183.0
114.035439	91.0
116.050652	828.288635
116.056839	119.0
117.035789	223.0
120.046005	130.0
121.028412	196.0
123.048553	88.0
129.046707	118.0
131.036453	85.0
133.052292	499.0
133.064987	91.0
134.034561	158.0
141.044922	447.0
144.045883	78.0
145.039078	99.0
146.071747	108.0
147.050949	102.0
148.041061	83.0
148.051361	714.943054
148.075546	476.0
149.059647	1405.0
157.038605	116.0
159.055908	249.0
160.036499	119.0
160.042465	111.0
161.046066	219.0
162.043518	112.0
162.083511	103.0
167.072144	128.0
173.038071	146.0
173.075256	107.0
174.064316	76.0
176.071228	581.0
185.035995	160.0
188.957687	127.0
189.053635	211.0
201.066025	293.0
201.068802	261.0
201.961533	123.0
202.064209	88.0
214.964951	87.0
218.070984	138.0
218.66745	112.0
226.07756	102.0
235.072968	144.0
237.069138	162.0
238.076202	503.0
239.089737	115.0
239.097031	84.0
240.050537	130.530731
240.057312	361.469269
240.091354	492.0
245.974915	77.0
250.411362	114.0
251.045517	115.0
251.083359	132.0
253.05777	100.0
254.069733	184.0
263.068756	90.0
266.071106	227.0
269.091797	135.0
275.143921	81.0
280.087189	79.0
282.066528	557.0
285.976776	78.0
287.583252	111.0
291.09903	77.0
292.088654	77.0
292.107025	250.189194
296.082062	1238.0
297.997894	328.232544
298.988464	147.0
299.01059	179.0
300.982147	213.0
301.000946	150.0
301.098267	110.0
311.097351	111.0
311.105682	152.0
313.985046	104.0
318.002289	281.0
318.980804	84.0
326.012177	104.0
327.001099	192.0
328.00116	219.0
328.011658	61.0
330.01062	189.504852
332.003204	83.0
333.995117	212.0
334.03241	162.0
338.016998	77.0
340.968719	86.0
340.980316	95.0
341.012238	104.0
341.977081	118.353279
341.986176	655.646729
343.986481	388.657623
345.998718	326.0
347.006989	729.182678
347.998169	370.0
348.012299	1099.0
348.031982	87.0
349.020111	90.0
350.007629	150.515823
350.98877	79.0
354.981415	100.0
354.998444	363.0
356.003113	1004.089172
356.097656	100.0
356.990692	312.0
357.997772	694.0
359.981873	109.0
360.002136	279.0
361.219604	80.0
361.993378	1753.607056
362.029388	851.170227
362.981384	115.0
362.986206	174.192978
364.024841	925.0
364.039948	100.0
370.015625	86.0
370.054901	113.0
372.014435	284.0
373.992981	1467.279785
374.020355	181.0
375.003784	322.114288
375.988556	891.0
381.036072	89.0
390.024475	2747.706543
390.059418	80.0
391.981842	100.0
392.022308	991.162781
426.271118	92.0
459.059723	419.0
459.085815	101.0
461.036743	236.0
461.057068	522.130432
619.027466	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225624
PEPMASS=387.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Medibazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(c2ccccc2)N2CCN(Cc3cc4c(cc3)OCO4)CC2)cc1
INCHI=InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-15-13-26(14-16-27)18-20-11-12-23-24(17-20)29-19-28-23/h1-12,17,25H,13-16,18-19H2
INCHIAUX=ORAUEDBBTFLQSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225624
SCANS=14141
77.041367	140.792877
78.045425	97.752869
79.057373	121.624863
105.035233	196.898499
128.06369	297.210114
135.0448	4264.530273
141.07045	678.510132
151.054428	694.557068
152.062012	12025.300781
152.079926	50.640762
165.070114	9560.233398
165.080658	173.177643
165.37793	30.499098
166.090225	156.171539
166.367813	27.46652
166.746872	26.452742
166.84726	28.722395
166.948181	23.513489
167.052017	104.408005
167.065445	59.219673
167.075226	134.486404
167.085739	71462.648438
167.10173	718.774231
167.113205	30.864178
167.313141	19.083483
167.323029	24.32865
167.461578	41.829472
167.469589	46.138317
167.542191	13.226371
167.769821	33.937786
167.811279	17.830656
167.865433	16.035421
167.907349	22.752552
167.949509	17.492353
167.990997	15.624047
168.032486	17.758266
168.03923	15.088766
168.057281	49.929665
168.119125	14.991172
168.315445	26.180916
168.486084	34.522587
169.066833	20.106157
169.167618	23.314438
169.188797	17.890661
179.058685	85.434914
219.110641	64.06723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225625
PEPMASS=401.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-SFQ6J6N9F3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1Cn2nc(-c3c(Cl)cc(Cl)cc3)c3nc(C)cc(c32)N1CC1CC1
INCHI=InChI=1S/C21H22Cl2N4/c1-3-15-11-27-21-18(26(15)10-13-4-5-13)8-12(2)24-20(21)19(25-27)16-7-6-14(22)9-17(16)23/h6-9,13,15H,3-5,10-11H2,1-2H3
INCHIAUX=SUCZRVASFXLXDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225625
SCANS=14142
37.020992	38.621155
39.036446	92.317001
53.047832	93.608078
55.062298	3524.42041
91.044357	70.665016
92.052605	128.991928
93.061028	218.991928
105.047401	50.117798
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107.061165	72.365471
119.060318	77.212852
122.083313	61.691368
130.040573	49.176331
133.064224	57.793842
134.071655	77.043327
144.056198	64.474571
145.064529	430.007019
146.064362	27.032757
146.071533	641.809204
147.083145	79.112701
158.070114	109.198776
158.97644	123.229507
159.068161	103.126289
159.079788	72.868141
160.086838	211.149811
161.105225	29.763399
171.135223	26.835743
176.116669	143.21489
201.12262	141.771561
201.128601	28.833254
277.015015	277.060425
279.01355	107.160431
291.032166	223.760788
293.029358	110.944901
295.039917	41.735832
295.072113	36.357941
304.04007	71.746307
305.035431	106.997528
306.03952	12.638282
311.107269	48.691448
317.027557	28.145195
317.036682	1284.578003
319.034149	170.841064
319.051483	876.011902
325.126373	72.836418
330.042511	127.344963
331.044312	88.093712
331.051636	688.177734
332.042084	73.08226
332.058228	975.836731
333.046631	157.967468
334.050598	164.775436
345.065063	361.588135
347.069855	229.360107
347.082794	6978.182129
347.103912	220.53981
349.079376	1318.57605
349.139587	25.139784
359.083069	335.41217
359.091553	84.820007
360.093964	61.480122
360.101135	49.796635
361.077942	54.377647
365.159271	42.758801
371.081573	132.291611
373.098267	952.647949
374.096161	53.493317
375.092773	290.749268
400.94754	43.891125
401.005737	90.204353
401.044342	50.411301
401.068726	28.153877
401.112518	366.947083
401.12973	36427.429688
401.151184	212.950958
402.002747	19.301155
402.159637	70.933662
402.169128	32.765057
402.525574	45.121494
402.626892	41.022411
402.711975	31.362457
402.798889	11.262784
402.808472	24.602037
402.918701	19.313429
403.067291	12.888408
403.094727	65.45047
403.247375	25.205732
403.321869	11.3178
403.914185	22.953623
404.133362	60.327808
405.212982	18.459778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225626
PEPMASS=405.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tosufloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4c(F)cc(F)cc4)c3n2)C1
INCHI=InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
INCHIAUX=WUWFMDMBOJLQIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225626
SCANS=14143
53.0117	644.403992
53.047222	318.084534
68.05545	1264.768555
69.07235	46.413383
98.040688	83.241646
108.025925	159.119827
116.052429	115.638397
123.035378	105.009575
135.035416	294.876587
137.051117	126.495583
150.045517	340.204987
155.060822	217.339478
157.07489	109.701263
162.045517	171.90155
163.065994	87.638611
178.053223	60.899773
182.042816	98.524223
183.080231	104.118408
202.077316	85.82193
203.04895	99.293945
220.037842	90.288742
227.041992	220.92041
246.040039	63.326664
247.046783	281.768768
248.025803	180.138077
272.064941	48.057102
275.043274	1696.383179
277.059479	41.437798
291.074921	83.859581
292.068268	397.613281
297.084534	371.321869
302.052979	168.955521
302.078644	69.798088
304.056183	126.765579
304.069458	3250.607666
304.085968	204.106888
304.093842	79.275551
313.088165	293.91153
315.076416	100.102203
316.069	1627.167358
318.045532	419.53302
324.094238	1575.028198
330.036713	65.248734
330.048859	527.445129
333.096008	2322.1604
333.111633	44.106579
342.085052	717.039124
344.100861	30198.710938
344.125702	101.636513
345.12207	41.184441
345.315979	32.983067
346.328796	21.146513
348.058899	730.889099
358.083191	65.288147
361.127136	476.22464
370.081696	118.254402
371.08606	157.350525
377.085327	371.741882
387.107422	1125.499512
388.087677	652.434448
405.120483	688.390503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225627
PEPMASS=426.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=919482-44-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1n(CC(O)CO)c2ccccc2n1C1CCN(CC2C3CCC(C3)C23CC3)CC1
INCHI=InChI=1S/C25H35N3O3/c29-16-20(30)14-27-22-3-1-2-4-23(22)28(24(27)31)19-7-11-26(12-8-19)15-21-17-5-6-18(13-17)25(21)9-10-25/h1-4,17-21,29-30H,5-16H2
INCHIAUX=DTAPURRKADLRKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225627
SCANS=14144
39.036552	203.415512
41.050415	107.3228
42.045967	346.859619
44.060638	1291.030762
44.06469	115.833656
53.046902	123.513519
55.06234	1062.942383
56.057186	303.389893
65.044418	328.230835
67.059837	2166.895752
68.055016	159.904724
69.075562	778.139221
70.070076	1155.070679
77.042831	1730.619507
79.058372	3939.82373
81.073563	1786.682739
82.032784	42.925529
82.067665	192.545959
83.078499	118.175728
84.084557	1136.365723
91.057106	2160.640137
91.069336	23.455713
93.07238	4963.03418
93.078354	40.283073
94.067184	260.62558
95.089325	260.926514
96.082932	5638.623047
98.098717	4277.030273
98.111435	40.933872
105.071831	425.803253
107.08696	2064.359375
110.097298	175.834137
119.057465	47.896255
119.086678	172.835815
121.101639	82.775871
131.06163	39.94175
131.072952	14.48527
133.102432	37.45364
134.048737	82.26223
135.055603	298.397919
135.116791	228.896011
145.078796	37.560661
145.088257	82.267281
147.055817	274.959106
147.088257	38.91217
159.052536	112.97242
159.089737	250.371307
164.145355	86.286278
171.087234	142.635071
172.062836	47.939018
172.095184	67.807899
173.072876	242.728867
183.090576	56.344425
185.070343	169.092041
187.087494	964.713013
187.100525	56.395313
190.158844	299.720245
191.079773	441.425995
191.084412	58.192089
199.086685	920.608643
209.090439	284.69516
213.106064	45.21352
216.173828	295.999237
218.189865	2253.666016
221.0914	719.400635
225.105469	84.629066
243.110107	423.10675
248.111893	28.820461
261.112274	27.581547
261.123108	13197.647461
261.138855	55.855576
275.138977	1378.978882
292.164948	563.415344
304.165985	25123.279297
304.185791	183.539734
304.204926	20.223057
305.160706	46.523335
305.37027	25.074924
305.504669	42.530407
306.156525	15.590678
426.275421	29328.369141
426.300629	98.534752
427.261932	164.468704
427.332703	63.072536
427.705017	13.139923
427.731567	18.056471
427.787476	40.355743
427.891846	27.232567
428.251465	10.245865
428.720184	15.675169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225628
PEPMASS=297.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O
INCHI=InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3
INCHIAUX=MMSFHQSHXRMPLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225628
SCANS=14145
43.029255	2073.855469
59.056454	3063.321533
77.043182	573.719727
78.037674	3102.38623
79.058228	263.871582
89.04113	264.268738
95.985626	66.117012
96.046623	13485.080078
96.591255	40.984154
104.051323	700.842041
105.071472	272.156036
115.053574	226.999527
116.051659	431.171417
120.04451	83.169899
128.049744	69.922676
132.045456	1883.611938
144.045502	811.383423
160.075989	8966.37793
160.088287	178.013474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225629
PEPMASS=538.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225629
SCANS=14146
250.044861	128.070709
283.141571	150.661865
295.068817	71.589973
322.091583	18.53717
338.108215	36.398102
394.137421	22.474447
520.183044	53.899986
538.180481	202.469849
538.196716	891.391479
538.223389	15.016729
540.184387	87.917709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225630
PEPMASS=516.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225630
SCANS=14147
44.060829	103.806137
56.058102	353.398651
58.072914	452.421143
69.039833	88.695274
70.070854	130.240524
72.048759	145.710266
73.080978	108.532021
82.068459	131.733749
84.083801	185.261078
86.061569	72.18692
100.077995	916.629333
108.047165	112.112152
112.07798	871.805176
116.002106	719.335327
116.017456	84.767639
127.08522	45.847816
143.01207	1238.160522
143.023071	126.803535
145.011261	223.555069
155.084717	110.845917
161.022812	363.188721
163.02179	96.941734
170.022568	80.455002
170.883606	54.717934
171.006836	19832.617188
171.022476	125.330544
171.080261	49.222572
172.086014	60.835335
173.003555	2765.621826
183.080673	320.449524
189.016693	1201.143799
191.014999	266.497528
216.047546	76.43782
218.114777	155.685715
228.064758	16221.292969
228.085236	69.774452
229.059387	126.054504
229.100906	12.792697
230.061966	2556.096924
242.042786	95.921143
244.133453	1641.385864
255.073029	135.477493
256.058838	1197.689087
258.054993	222.50058
261.15979	2948.033203
281.090576	261.336395
299.101532	1815.070801
301.100006	299.859741
413.148956	43.644772
431.157623	72.03907
498.201324	116.231888
516.214722	653.309448
518.211914	183.425293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225631
PEPMASS=375.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methylprednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIAUX=VHRSUDSXCMQTMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225631
SCANS=14148
43.029446	637.886047
53.047245	193.04631
55.027039	62.413994
55.062012	386.199554
67.06012	499.815826
67.065048	57.780296
69.038719	445.22818
71.054268	170.087112
77.042778	488.697266
79.058037	906.165283
79.06398	55.023987
81.036858	131.540634
81.073936	339.357574
83.052666	87.382133
91.057182	2028.474487
93.072578	1260.044556
93.082726	103.011444
95.08783	378.77417
97.067612	89.660286
103.055573	75.338013
105.071625	1929.563599
105.081482	63.23473
107.050743	230.019806
107.08786	1334.033569
109.066292	355.659332
109.102364	299.405212
111.082657	56.386635
115.055237	460.716064
117.071541	1018.790771
119.086998	764.311218
121.065552	2844.175049
121.101273	263.156525
123.080666	288.294159
125.059631	111.507339
127.054474	60.606323
128.063324	202.567413
129.07106	456.609436
131.049042	37.424839
131.086563	905.656982
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139.076614	115.732742
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142.077957	331.449524
145.065231	615.003479
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147.080627	741.996277
147.113358	102.81002
149.097702	147.423325
155.085251	185.463196
157.063889	266.596222
157.101379	254.680176
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159.118011	187.973434
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162.10199	176.505783
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185.09584	2206.512207
185.133392	108.706245
187.112076	1439.493408
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194.106186	42.900311
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205.10112	54.666332
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223.112259	320.517517
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237.128464	968.56665
237.13829	46.253189
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240.151718	111.802559
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251.143661	940.164429
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279.128937	90.790421
279.138947	275.827057
279.17337	558.063049
279.182739	46.384113
280.182526	1040.884888
285.142487	59.29953
288.147766	193.701111
290.165161	115.377792
291.17337	219.133072
293.185059	42.157555
293.192688	193.996689
297.146973	125.982666
303.175964	231.517548
309.187988	90.333939
311.199371	38.717175
321.185608	365.256744
339.196045	175.896286
357.216705	64.695312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225633
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225633
SCANS=14150
42.045692	81.418327
43.029324	711.970642
56.057743	124.851189
68.055534	706.932251
69.050903	86.636475
69.075081	94.165504
70.07061	550.95752
74.064674	187.971634
80.050674	38.16433
81.061646	134.360947
82.068245	929.696228
82.079468	72.257416
82.779274	65.133186
83.065323	149.46463
84.083763	617.70459
87.047157	5944.920898
87.057449	55.260246
88.078987	101.853119
91.057053	103.563461
94.069122	69.020889
95.061058	67.567688
96.08284	1100.776489
97.078392	4999.007812
97.09066	213.236542
98.08622	606.139954
98.098907	185.002823
98.104698	14.846628
100.077209	156.360153
108.083717	125.123154
109.078003	40.239452
110.085106	527.023743
110.098434	310.487152
111.082977	39.241505
111.093666	422.828094
112.105873	44.351078
116.070564	286.321808
123.090714	196.93541
123.094688	265.011261
126.114738	65.885063
128.06424	222.584763
130.087601	86.594742
137.108276	233.49147
139.123474	820.421387
142.086945	343.338104
143.116867	112.342178
151.12207	112.266975
152.131912	275.28595
169.096313	66.027161
170.105148	2303.977783
183.111832	83.589439
184.119186	136.245773
199.144119	47.164661
203.08551	132.740738
210.049332	94.665375
211.143051	208.791336
221.042252	1038.046143
231.002747	1950.478271
231.999466	56.480095
233.001328	142.53746
234.050644	123.724686
235.057083	938.942932
238.056259	345.825836
240.049774	64.09539
245.013138	107.133621
245.022888	75.604294
255.00531	27.364044
256.012238	100.120705
271.034912	3362.880859
271.051208	87.796791
273.031525	781.042114
273.0495	992.169861
273.059723	86.727936
275.047272	167.523087
328.088623	84.520882
328.09494	141.938232
355.102264	378.251434
355.11438	34.597324
356.110291	3206.724854
356.123627	10.744702
356.13324	40.643578
383.134338	398.093933
403.13858	92.577263
443.154846	3733.791016
443.183014	52.056454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225634
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triflubazam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2
INCHI=InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
INCHIAUX=DMNPCIKBNDKNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225634
SCANS=14151
69.002464	184.690536
77.042458	1019.600342
91.057846	92.962448
104.049057	83.854904
105.035103	1485.300903
118.055054	92.017555
167.040802	88.711136
167.072845	69.595566
187.04866	317.404541
215.04332	211.921082
224.094803	406.445801
293.089661	11820.672852
293.104156	133.952271
294.105316	18.806284
335.100891	100.149055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225635
PEPMASS=508.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225635
SCANS=14152
39.036377	54.483475
41.050064	108.328339
43.029297	169.603882
43.066601	153.46402
55.062439	241.145798
67.060562	241.266129
69.039162	48.52187
69.075127	143.493484
71.053879	267.669403
79.05822	87.283737
81.074646	229.18689
85.068092	57.646389
91.057846	154.895706
93.071449	170.341568
95.052475	25.704105
95.08802	94.712753
97.104172	71.77977
99.080864	41.791534
105.070747	55.540287
107.088127	87.443268
109.102264	163.914963
112.022247	137.852219
113.060791	248.155472
119.084549	39.504345
121.100761	43.215225
123.028328	96.33535
125.042618	225.63382
133.101227	49.814827
135.026978	41.695518
137.096512	53.736706
137.133545	63.355953
140.053589	53.751469
147.116547	49.761341
152.052429	67.527016
156.093353	52.608337
164.052109	213.112732
165.131363	29.043713
166.069153	379.614807
167.144897	42.857258
178.06694	162.226151
206.099655	36.938911
230.103348	21.438314
237.184921	59.739685
284.148834	57.134911
302.15741	180.46019
320.167389	651.276794
332.202789	257.093842
332.214081	85.617813
384.234253	65.552429
402.239899	19.659199
402.248993	173.356567
420.253387	179.232513
420.258789	29.871267
508.276276	65.797234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225636
PEPMASS=530.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225636
SCANS=14153
211.092178	71.611961
342.148895	327.501343
344.158905	63.213043
442.239136	226.605865
512.238953	60.16864
530.255676	149.214447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225637
PEPMASS=559.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cevoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34)
INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225637
SCANS=14154
43.029469	1177.322266
65.045647	71.015488
69.039055	5766.773438
69.050095	48.177597
69.796371	26.061995
91.057281	872.356567
93.035751	200.196075
111.043648	48.032185
117.060333	103.411018
118.029457	35.391682
118.056549	124.298996
118.066513	126997.742188
118.079506	2825.949707
118.381165	221.128204
118.38813	219.946106
118.66925	17.829618
118.69175	26.425188
118.730049	10.100334
118.773491	20.351343
118.824577	42.683819
118.867905	30.469879
118.886009	32.795311
118.929253	56.99942
118.951607	32.09058
119.026772	35.104046
119.040398	17.29438
119.244644	25.863348
119.311943	24.602154
119.326721	18.403309
119.557449	13.857921
121.038773	124.716255
132.043945	160.754105
133.06459	199.738052
134.060516	138.236237
144.044312	236.180344
145.049988	90.216125
146.060989	167.436508
156.996353	117.410744
162.056015	536.196167
163.062866	17094.949219
163.076233	165.4776
164.054062	22.134296
172.036407	3123.690186
172.046402	74.510338
173.020752	87.659637
178.052063	100.973907
240.063171	20051.103516
240.084564	47.763828
241.459106	11.367682
241.659271	27.126898
241.904556	14.238651
254.04158	92.939514
332.088348	231.004608
333.101257	91.759415
357.12616	293.290588
414.061279	165.007278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225638
PEPMASS=581.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cevoglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34)
INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225638
SCANS=14155
99.082085	73.238045
107.088501	69.149849
109.103935	89.430084
135.118851	54.232891
425.256775	31.281532
581.365173	680.370178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225639
PEPMASS=408.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225639
SCANS=14156
39.035793	325.320831
41.050743	1326.482056
43.065872	3577.469482
53.049801	684.849854
55.061722	173.435028
65.044868	149.589127
71.090775	4283.443848
77.041542	205.857407
79.058517	2397.282959
79.065613	111.288925
81.073578	21750.939453
81.084641	76.367867
81.881195	34.896812
99.082993	2580.293457
103.05584	986.133301
123.079437	86.448402
127.027428	86.724205
130.030914	196.273926
131.049927	3685.843262
141.070648	62.345215
163.006165	4152.008789
165.002228	483.150085
180.032959	839.016846
181.01564	1572.684082
183.01506	122.568481
211.109802	136.806747
292.064423	397.000519
294.042938	15888.376953
294.062775	156.799118
310.075256	542.581604
312.054169	74.120071
408.147919	2423.007812
410.14621	423.320831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225640
PEPMASS=430.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225640
SCANS=14157
38.976261	95.0
55.06234	113.0
69.074394	110.0
92.060135	53.0
95.089226	67.0
95.099945	11.0
108.092506	83.0
123.081657	130.0
144.093002	60.0
149.134216	102.0
151.073807	82.0
163.114899	69.0
164.324677	84.0
206.865662	11.0
245.817307	11.0
251.100281	124.0
251.107742	93.0
275.110077	13.0
299.090363	47.0
317.021027	176.69519
317.033966	1610.375977
319.023285	142.545349
324.590149	21.0
347.258881	96.0
387.288177	63.0
428.306702	77.0
429.28891	62.0
429.30191	45.0
429.324066	187.0
430.083282	49.0
430.130402	8076.749023
430.160553	225.0
430.187531	87.0
430.920776	66.0
431.005554	117.0
431.367554	62.0
431.465424	25.0
431.693817	23.0
431.781921	23.0
432.21936	12.0
432.294464	74.0
433.114502	85.0
433.447968	11.0
433.513367	50.0
433.932037	28.0
438.195679	29.0
448.134308	46.0
751.582825	14.0
822.984741	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225641
PEPMASS=633.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Casokefamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
INCHI=InChI=1S/C33H40N6O7/c1-19(36-32(45)26(34)16-22-8-12-24(40)13-9-22)31(44)39-28(18-21-6-4-3-5-7-21)33(46)37-20(2)30(43)38-27(29(35)42)17-23-10-14-25(41)15-11-23/h3-15,19-20,26-28,40-41H,16-18,34H2,1-2H3,(H2,35,42)(H,36,45)(H,37,46)(H,38,43)(H,39,44)
INCHIAUX=XDRHVZLDLNGKLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225641
SCANS=14158
44.049889	378.0
81.781807	133.0
91.055145	193.0
92.100189	135.0
94.07312	76.0
96.028481	95.0
101.070389	129.0
103.053741	97.0
109.923187	106.0
119.049377	418.0
120.080505	19306.732422
120.683441	37.0
120.866402	38.0
121.07785	110.826454
121.097893	53.0
122.06076	79.0
125.239265	62.0
130.063919	67.0
132.07959	59.0
135.533218	78.0
135.794815	115.0
135.992554	152.0
136.00354	46.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225642
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225644
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225644
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225645
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225645
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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275.139526	1256.817261
292.166412	312.610504
304.16571	24389.101562
304.184692	74.57328
305.156952	195.140686
305.697327	21.836
305.929443	16.872993
426.275726	26825.675781
426.301025	101.851509
427.318451	12.173892
427.52951	37.360722
428.921844	33.861198
429.722687	12.243097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225648
PEPMASS=297.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(C#N)cc2)C(n2ccccc2=O)C1O
INCHI=InChI=1S/C17H16N2O3/c1-17(2)16(21)15(19-8-4-3-5-14(19)20)12-9-11(10-18)6-7-13(12)22-17/h3-9,15-16,21H,1-2H3
INCHIAUX=MMSFHQSHXRMPLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225648
SCANS=14165
43.017868	669.450806
59.049355	1333.294434
59.056049	67.30278
77.038422	179.440964
78.033821	1766.588135
96.044212	6060.099121
104.049438	214.454453
105.068993	207.192596
132.043961	827.054077
144.043762	479.60965
160.075928	3535.283447
161.072815	84.877983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225650
PEPMASS=538.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225650
SCANS=14167
137.068878	27.686659
193.996246	35.063599
209.008377	45.45023
250.0466	259.310608
251.045914	23.871988
252.043549	71.86097
279.085876	57.79464
280.040558	21.083956
283.140381	249.085846
295.06662	101.111298
297.070709	19.30979
307.069244	16.866968
308.075958	20.435223
310.067993	12.584975
321.08316	83.184975
322.083527	34.44025
336.092773	41.453712
350.110229	33.289318
352.108429	18.968609
368.195129	32.692177
378.145142	49.976391
394.137207	42.063385
520.174988	10.997567
538.193176	1935.111816
540.193298	856.125061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225651
PEPMASS=516.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ici 147798 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)c1c(N)nc(N)c(Cl)n1)C(=O)NCCNCC(O)COc1cccc2ccccc12
INCHI=InChI=1S/C24H30ClN7O4/c1-24(2,32-22(34)18-20(26)31-21(27)19(25)30-18)23(35)29-11-10-28-12-15(33)13-36-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28,33H,10-13H2,1-2H3,(H,29,35)(H,32,34)(H4,26,27,31)
INCHIAUX=GUMKBOVHSJWJQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225651
SCANS=14168
56.049606	351.412811
58.064884	390.922363
69.032944	73.720184
72.043839	533.799927
74.059151	99.354454
82.065613	117.628044
88.075996	84.525108
99.090668	76.021065
100.075439	563.0802
112.07534	1354.939209
116.001007	801.305359
117.103767	54.529057
129.068756	83.641571
143.012268	1554.761597
155.081558	188.393188
157.065994	93.9851
161.022705	730.782715
171.006683	24580.199219
171.022888	137.703079
171.722107	36.27602
172.002228	139.033997
172.23703	41.646629
173.004166	4266.496582
183.080917	146.715408
189.016998	1515.450562
191.01416	500.458832
214.050583	112.166817
218.118759	163.768387
228.064484	18953.212891
228.080063	189.227951
230.061523	2790.76416
242.045135	225.952026
244.133301	1546.358398
244.145538	124.176308
255.076691	252.961655
256.058777	1564.43811
258.057098	407.452911
261.159546	2862.094727
271.142456	225.678223
281.091278	167.658371
299.086975	71.981422
299.102081	2700.77417
301.098602	506.019745
301.192963	88.375015
346.215057	160.691788
372.193268	90.537132
498.195801	255.31749
500.199432	129.398636
516.211426	816.720276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225652
PEPMASS=375.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methylprednisolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3
INCHIAUX=VHRSUDSXCMQTMA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225652
SCANS=14169
43.017658	333.968262
43.054516	311.680481
53.037689	38.053883
55.018349	387.275879
55.054409	220.377487
57.033947	349.246582
57.583977	61.508717
65.038025	43.502934
67.054924	552.82843
69.033417	224.455597
69.070084	313.798767
71.04863	326.552124
77.038925	772.73114
79.054176	1136.9375
81.033592	112.389297
81.070053	936.152649
83.050377	192.43338
83.085152	62.361286
85.027588	68.678146
91.054146	2558.134277
93.06955	1515.668213
93.084045	86.645813
95.048134	75.871452
95.084877	406.298096
103.053131	110.734039
105.070076	2478.177979
105.075912	82.713478
107.049095	161.095551
107.085037	1846.928589
109.066444	197.618546
109.101364	280.14267
111.044121	105.149574
111.079903	65.835686
115.054504	1023.105103
117.070221	1490.518677
119.084923	1561.567383
119.094635	107.280128
120.056221	105.857796
121.064896	3192.364258
121.082741	47.522736
123.080032	223.060165
125.095856	86.79982
127.055779	86.235603
128.061554	400.402771
130.078201	457.739807
131.049377	128.510468
131.085556	1171.551636
132.056656	226.706924
133.101059	745.898193
135.080429	4320.19873
135.089966	81.476555
135.117355	72.340981
137.060379	221.064392
137.096939	208.67099
141.068024	280.142944
142.076935	385.563751
143.077988	19.728889
144.063766	98.309464
145.063202	954.505188
145.100418	632.742371
147.078964	725.063538
147.116272	97.409538
149.096237	303.065063
151.074005	111.794762
153.072067	107.314117
153.091934	86.070694
155.085922	137.04187
157.101852	426.500946
158.072083	712.278931
159.079514	1457.761597
159.116486	162.720123
161.095901	4047.189453
161.131516	151.385757
162.103607	160.728287
165.068069	124.437851
165.092575	173.942749
169.102417	73.219109
170.071899	208.749603
171.081375	530.583679
171.118469	231.072464
173.095581	661.569031
173.132263	260.079651
175.111526	609.977783
177.090622	132.321945
179.085815	73.56572
181.06691	51.25737
181.104218	181.526367
183.077637	153.53595
185.096634	2619.621582
185.131165	62.066971
187.111771	2158.789551
187.115234	13.108167
189.092148	459.555573
189.130798	63.983131
193.103561	195.763077
195.072678	53.982422
196.086624	161.004257
197.096451	489.931763
199.111679	516.174805
201.130142	206.29277
207.118317	159.880829
208.088593	81.530159
209.095398	415.033875
209.13208	95.142052
211.111664	1761.076172
213.1241	353.764191
213.129898	272.348297
219.117355	241.932755
222.106888	152.148392
223.110214	534.953064
225.128433	818.896973
230.105148	98.681976
231.136887	349.325104
233.094406	111.168976
233.131729	54.347744
235.111725	526.235046
235.146652	54.494812
237.12735	1088.960571
246.102982	78.532372
247.112411	111.933212
249.127319	272.34433
251.144196	797.110779
253.158371	1829.94873
261.127747	248.710114
263.143738	235.353592
264.118011	63.434597
265.158997	613.783936
265.169952	85.517204
267.133728	98.447571
267.174286	207.918777
269.154449	120.530128
273.127747	133.29631
275.141785	169.064102
277.15863	341.090393
279.136536	115.091797
279.173309	408.383209
280.182068	1028.467773
281.194977	255.155701
283.167358	76.791298
288.152527	41.458946
290.165253	109.573807
293.190338	385.857574
295.16922	77.015518
297.151489	163.309814
303.174164	254.481888
308.179016	52.016464
309.186829	278.850494
321.187042	239.00795
357.211639	101.914017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225653
PEPMASS=465.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225653
SCANS=14170
184.072723	54.0
271.029175	89.0
271.042084	118.0
383.133728	157.0
383.248962	13.0
465.243713	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225654
PEPMASS=443.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zuclopenthixol acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCCN1CCN(CCC=C2c3ccccc3Sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3
INCHIAUX=OXAUOBQMCDIVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225654
SCANS=14171
42.035824	181.03215
43.018196	669.57959
54.046688	49.427456
56.04977	276.262787
67.055565	93.645653
68.049629	820.352844
69.04493	173.330673
70.064941	375.84494
72.081261	317.791901
80.049538	187.751801
81.043488	73.358887
82.053017	148.853516
82.065712	756.149048
84.067909	424.149841
84.080727	471.88031
87.043976	5887.798828
87.053497	64.051323
91.054428	76.100876
94.064171	211.77684
95.060287	141.717743
96.081047	1631.817139
97.076241	4921.578613
97.082855	234.44397
97.089363	368.021057
98.07238	112.131416
98.085167	330.254913
103.055336	87.95372
106.066467	128.641068
108.081909	176.775467
109.076271	51.778431
110.083549	565.331909
110.095726	327.776215
116.07058	165.684235
123.092506	597.718689
124.100075	738.924194
125.016121	105.466751
128.063263	285.421906
137.107513	317.795959
139.122833	1319.87561
142.086746	541.802063
143.117065	59.906441
152.132507	268.339996
154.974838	46.203785
156.967911	77.695831
162.023605	118.069496
170.104797	2430.637939
184.119614	57.894741
185.128677	231.205475
192.987167	72.329788
202.078186	143.592438
203.08255	407.306366
211.142685	255.018173
221.040756	506.046448
231.00386	2207.376221
232.997421	261.370209
234.048264	85.007683
235.058365	845.41571
236.065689	1086.566162
238.056747	550.965759
245.017273	339.221802
269.020844	75.940262
271.034149	3402.013672
272.028442	37.168064
273.03186	715.02533
273.051086	730.298645
275.044098	160.283203
328.091248	332.959839
355.105194	325.758759
356.110199	3299.987793
358.108215	698.435669
383.135925	303.626129
443.155762	4200.811035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225655
PEPMASS=335.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triflubazam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(C(F)(F)F)c2
INCHI=InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
INCHIAUX=DMNPCIKBNDKNTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225655
SCANS=14172
68.997719	73.967667
77.038933	1435.143433
91.054153	132.094223
95.049942	52.63839
105.033318	1811.62085
105.042732	92.919975
146.047348	47.461864
167.042877	105.602386
181.075592	37.655907
187.047729	456.905334
224.093506	133.423553
250.069809	64.802307
267.112762	137.944473
273.087708	36.869869
293.069275	59.774929
293.089813	12439.057617
293.123169	22.968103
294.079865	68.027031
294.475159	10.834277
335.104095	119.804565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225656
PEPMASS=508.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225656
SCANS=14173
23.894236	94.0
67.05468	119.0
69.070793	171.0
71.012177	66.0
77.039116	76.0
79.055145	79.0
89.02285	112.0
93.070404	87.0
97.011383	85.0
97.099579	32.0
99.079727	128.0
107.08477	87.0
108.079559	205.0
109.109596	81.0
111.080536	91.0
113.09584	86.0
120.07859	122.0
122.104149	129.0
123.02919	67.0
125.042488	183.0
135.025375	115.0
137.095551	128.0
140.05368	58.0
140.070419	83.0
151.109207	63.0
166.069214	216.0
175.150757	120.0
178.065048	303.0
204.086548	94.0
209.191147	104.0
210.134933	25.0
222.089203	67.0
230.101852	108.0
232.114639	108.0
244.105438	66.0
271.166229	69.0
302.157623	113.0
317.970856	11.0
320.1698	443.416931
332.204498	202.0
334.413422	25.0
358.189362	60.0
384.236572	101.0
402.246735	69.0
420.26358	52.0
450.300659	60.0
490.253754	83.0
508.27356	76.0
891.204956	11.0
1108.756592	11.0
1260.58252	11.0
1266.634521	11.0
1280.939575	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225657
PEPMASS=530.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epothilone B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
INCHI=InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3
INCHIAUX=QXRSDHAAWVKZLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225657
SCANS=14174
164.051849	43.951233
211.096802	49.198372
277.176147	38.403023
320.160309	62.689137
342.141144	94.587006
342.150543	282.364288
424.226501	27.654081
442.239227	251.291931
530.250671	39.235622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225658
PEPMASS=559.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cevoglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2ccc(S(=O)(=O)N3c4ccccc4CC3C(=O)O)cc2)nc(-c2ccc(C(F)(F)F)cc2)o1
INCHI=InChI=1S/C27H21F3N2O6S/c1-16-22(31-25(38-16)17-6-8-19(9-7-17)27(28,29)30)15-37-20-10-12-21(13-11-20)39(35,36)32-23-5-3-2-4-18(23)14-24(32)26(33)34/h2-13,24H,14-15H2,1H3,(H,33,34)
INCHIAUX=KVVODNUBDFULSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225658
SCANS=14175
43.017998	810.037048
69.03347	3675.726562
69.043198	40.419529
91.053841	547.292786
116.04731	92.846092
117.058693	191.376648
117.866982	65.559021
118.003372	73.891075
118.022255	77.07238
118.04657	180.245636
118.054649	68.59481
118.065086	84124.101562
118.07811	1161.997681
118.130096	45.967327
118.380783	134.067642
118.387619	71.730667
118.579094	11.335149
118.621368	12.320532
118.743309	24.732025
118.751923	76.156342
118.856323	20.075888
118.900848	11.303841
119.331268	35.806545
119.414047	22.509907
119.833366	12.806602
120.064819	56.23233
132.044312	135.480392
133.065521	166.679947
144.045303	216.50087
156.995743	180.623993
162.056839	176.544098
163.062912	15322.024414
163.074463	155.117905
172.037186	2164.257812
178.04982	97.074974
240.0634	17181.949219
240.073471	124.815842
241.215515	27.980253
241.984314	20.936277
242.842072	22.378361
332.086823	91.034882
333.089203	174.22464
358.131439	92.798355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225660
PEPMASS=430.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225660
SCANS=14177
317.03418	1480.621826
319.030792	153.352722
429.323578	153.31694
430.129272	6426.770508
432.126892	1351.332642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225661
PEPMASS=408.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pagoclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
INCHI=InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
INCHIAUX=HIUPRQPBWVEQJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225661
SCANS=14178
37.007668	107.298035
39.023621	308.582703
39.027859	90.090675
41.039101	1337.401367
43.01812	391.194
43.054825	3340.40625
53.038708	258.207367
55.053829	218.454086
71.085793	2790.355713
77.03965	139.947983
79.054161	2310.73584
81.070038	17006.4375
81.081398	87.738754
81.857605	17.149015
99.080452	1857.948242
99.094803	50.37793
103.054466	1145.634766
130.026611	242.349335
131.048828	3108.527344
159.043991	93.01078
163.00563	3190.637207
165.001709	225.755859
180.032013	1019.64032
181.016449	1190.111572
229.120651	85.287254
266.054108	120.196579
294.003723	34.047565
294.042419	13925.191406
294.061615	29.632849
294.072021	11.287254
294.973999	25.861761
296.61557	54.468601
310.076263	731.000183
408.147614	1807.581177
410.144897	428.308868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225662
PEPMASS=445.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitoxantrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c12
INCHI=InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
INCHIAUX=KKZJGLLVHKMTCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225662
SCANS=14179
42.030567	154.333511
44.046318	258.052277
70.063309	1219.636719
88.074509	3004.184082
283.072083	315.594269
297.08963	289.146667
323.09848	119.503319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225663
PEPMASS=279.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC
INCHI=InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)
INCHIAUX=UDKICLZCJWQTLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225663
SCANS=14180
56.046844	311.82077
58.038723	96.0
58.062843	12734.952148
85.996567	63.194355
86.04538	52.164314
86.083237	46.313305
86.095451	67888.890625
86.106827	487.747162
86.138626	44.925201
86.365128	124.04496
86.371277	30.686693
86.701591	46.612095
86.793625	10.985081
86.898293	17.925404
87.074158	48.323387
87.645119	35.193951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225664
PEPMASS=308.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zolpidem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1
INCHI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
INCHIAUX=ZAFYATHCZYHLPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225664
SCANS=14181
51.394142	17.801262
52.014763	113.729462
65.03672	3877.483887
65.044205	140.435715
66.032104	78.657364
72.042274	346.742065
78.034271	97.783356
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92.059784	215.639404
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102.045349	82.71196
105.070694	16.752911
110.059624	2476.037354
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111.046906	27.620651
115.053185	461.660187
117.06929	586.226318
118.064789	3233.989502
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129.069885	385.717773
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144.081192	659.894714
145.075394	1886.543335
145.090347	50.587246
153.058228	74.00692
154.063751	129.21167
156.079773	130.47139
157.075195	66.197563
171.090027	33.862949
180.078156	96.000481
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237.955124	22.685226
238.33551	26.301392
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248.084671	31.412086
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309.759399	32.937389
309.810547	18.588507
310.254791	24.091015
310.528259	22.147753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225665
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACEPROMAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=NOSIYYJFMPDDSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225665
SCANS=14182
29.25226	55.586567
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105.070053	62.752892
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222.091064	1008.155884
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241.049088	12.979377
241.05632	698.33374
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249.110733	39.375591
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280.08493	22.203159
282.094635	497.151367
327.151398	493.113281
327.159515	36.369408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225666
PEPMASS=359.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipenoxazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1
INCHI=InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3
INCHIAUX=DQNMZSIJHFEYTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225666
SCANS=14183
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131.085266	1074.453613
131.1008	69.703285
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140.142868	562.374512
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142.077454	333.843262
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157.077637	75.421356
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172.11232	104.132561
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182.117584	43.913841
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188.144882	316.373108
190.086395	119.812302
204.102127	2784.525146
216.174973	3020.553223
218.117981	338.111694
232.134644	229.802139
259.877411	11.699295
260.153442	25.054071
260.164337	14726.296875
260.180054	122.990677
261.180084	31.755709
261.191681	29.254229
359.269379	11675.564453
359.283478	98.241013
359.294342	31.627926
359.299072	67.784775
360.65683	16.229149
361.002899	11.891667
361.197174	10.056431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225667
PEPMASS=285.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexetozoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C
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INCHIAUX=ZCKKHYXUQFTBIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225667
SCANS=14184
43.014603	118.044014
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100.038841	4110.554199
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102.984222	6142.612793
102.995491	116.952652
103.020859	755.179016
103.984886	72.77903
110.023048	1316.81543
112.038773	75.910652
116.015068	36.323586
126.000465	461.98819
127.062042	63.130722
128.016068	646.186157
128.070404	2135.322998
128.082779	34.8172
130.066544	279.624054
130.979675	2374.741455
131.015823	3096.217285
132.023026	114.69175
138.092026	781.792908
144.011322	412.502808
148.989471	68.851028
153.99646	1126.096436
158.062561	186.543991
159.007416	15.956534
159.011505	1976.730225
172.005386	429.798492
172.042374	413.708588
184.132584	220.921768
200.037659	8970.355469
201.03511	30.76288
204.076584	10.496999
285.123993	66.310585
285.128479	41.144436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225668
PEPMASS=821.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
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INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225668
SCANS=14185
43.014507	165.856644
56.046719	123.399551
72.042503	73.58902
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185.047043	13.095441
204.052719	29.266922
212.037155	47.907379
307.092316	163.37677
321.1091	523.603455
338.134827	198.834366
349.975525	67.606415
350.984375	219.244751
357.954407	300.207642
359.97522	68.634636
374.982544	1376.943848
374.995972	39.813904
375.022736	52.49712
389.001678	111.501534
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542.890076	1473.75293
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560.901306	2660.638916
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575.95813	60.021156
577.926636	69.502663
584.898193	243.388901
591.942871	1651.029419
591.965759	42.96209
597.747681	383.361694
602.911987	5799.261719
615.94812	70.406914
626.774353	1078.817017
639.759583	2430.269775
641.798828	88.356766
652.792664	741.04657
652.971741	1749.947998
656.787292	2710.911133
656.826843	94.318489
657.776855	257.347809
670.806946	83.022163
694.984558	65.862701
712.814575	226.252319
717.851074	50.387112
729.838684	42.074608
730.819946	391.294891
730.826294	701.932495
732.858704	57.810139
743.861938	28.602674
780.874634	62.134991
803.804932	46.895676
803.874939	9003.883789
803.941467	19.340717
821.881042	35.807205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225669
PEPMASS=843.867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225669
SCANS=14186
602.907166	53.250702
602.91571	69.68914
803.868164	15.997538
843.836975	24.411337
843.864075	365.643646
843.870361	432.982483
844.851868	41.108883
844.866516	60.174126
844.879456	10.1429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225670
PEPMASS=355.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AIT-34 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O
INCHI=InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225670
SCANS=14187
98.058426	60.274292
126.090607	69.572502
159.026428	86.733833
175.011826	44.813255
219.112122	157.238632
355.134888	12.799578
355.149414	3627.994873
355.181458	74.588066
356.147369	418.793091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225671
PEPMASS=333.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AIT-34 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O
INCHI=InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225671
SCANS=14188
39.019352	50.113525
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53.034752	45.691521
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125.106972	1287.083252
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198.125	24.557344
230.104614	46.949333
315.153381	58.793365
333.16626	1719.922485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225672
PEPMASS=371.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AIT-34 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O
INCHI=InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225672
SCANS=14189
38.959423	131.675629
111.009804	56.293163
215.00383	69.520355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225673
PEPMASS=480.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanopepden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1
INCHI=InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)
INCHIAUX=SWHNZGMQMGFQGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225673
SCANS=14190
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434.266327	174.842636
452.278198	1651.262207
462.262207	934.042297
480.27301	11117.884766
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016225674
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261.102051	218.483215
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307.143463	179.234146
308.176117	296.354034
309.159607	31018.220703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225675
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225675
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225676
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225677
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225677
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225678
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225678
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192.066467	28.085733
196.073563	53.085323
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216.057205	39.997066
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219.103302	97.568558
224.025848	224.828232
224.034317	71.949516
224.080383	39.421234
226.042572	363.436371
227.049149	628.854248
231.041275	64.164711
232.087463	73.775604
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239.037659	180.494598
240.046783	184.787094
240.054077	108.807358
240.05954	120.061592
241.052094	1429.226074
241.066086	37.058601
245.089584	64.644112
245.108185	201.540619
251.035507	936.866028
252.036591	54.922394
253.033066	107.524918
253.061646	60.927204
254.058029	48.780392
254.073044	114.735535
255.068405	417.410278
257.062012	75.425163
264.056519	32.532619
265.061462	36.893726
268.062378	146.371185
268.069427	25.964041
273.112976	110.379745
274.121185	2579.113037
280.05484	56.171558
280.062531	152.267609
280.074585	54.587589
281.057922	94.703613
281.07135	7250.281738
281.086151	232.228363
283.068542	506.670502
284.16922	13.705832
292.062836	55.467236
308.082977	61.508129
309.077515	165.822662
309.089996	10231.579102
309.106659	32.557152
309.112885	26.746157
310.074249	31.707413
310.106018	50.929119
311.087158	364.864929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225679
PEPMASS=331.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alprazolam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12
INCHI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
INCHIAUX=VREFGVBLTWBCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225679
SCANS=14196
75.240814	11.0
93.684029	11.0
126.025635	11.0
203.657822	11.0
208.709442	11.0
261.094147	11.0
390.374084	11.0
504.928467	11.0
594.973267	11.0
921.898376	11.0
982.824463	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225680
PEPMASS=534.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
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INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225680
SCANS=14197
97.064056	63.325233
534.0979	1328.063965
536.093506	595.593994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225681
PEPMASS=550.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225681
SCANS=14198
38.959999	201.182327
121.06308	57.940231
551.31781	39.262291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225682
PEPMASS=512.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225682
SCANS=14199
44.04636	116.876419
56.047222	2774.091309
56.054089	83.910408
70.027168	106.805733
72.043732	269.604462
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123.048912	90.305321
124.055458	203.328812
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130.064133	82.24131
134.039017	55.897011
135.047501	776.719666
135.060684	70.790268
137.051544	296.680664
137.063248	525.553162
143.05986	11.63435
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146.040634	75.541222
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148.055588	1930.114868
149.050964	424.848022
150.070435	265.853271
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157.07814	53.808689
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162.070602	528.377075
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174.069763	156.815323
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176.074005	235.228424
176.967804	326.591217
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191.098328	1124.483887
192.093781	161.228012
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208.114029	93.094353
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215.119125	573.611572
215.131302	20.2582
216.975098	91.902878
216.982101	351.885803
217.115448	224.117828
218.979721	186.661377
223.087769	154.78334
223.095734	114.603592
223.12265	298.579773
233.110764	130.939301
233.129852	67.505371
234.008743	99.583778
235.124023	4573.254883
235.134872	18.625191
235.155807	63.090477
236.001938	45.347229
241.098038	938.615356
250.099899	290.485199
251.14151	34.728798
252.112671	297.954468
252.124176	80.050491
252.149887	188.96637
265.096893	94.141464
267.118774	66.945724
278.131683	456.288818
279.115997	264.87915
290.036316	48.103321
296.141113	5606.002441
296.170441	13.463437
306.158539	104.704185
350.148285	308.717651
396.063324	141.376801
398.063782	146.049438
423.087769	29.130865
467.101044	29.011896
468.08194	40.278316
468.125427	711.340149
469.114227	43.005028
512.115051	9053.258789
512.136963	82.680649
512.317871	14.18371
514.089661	11.618238
514.112854	4344.375488
514.143127	48.546188
514.185303	32.493431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225683
PEPMASS=295.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMBELIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225683
SCANS=14200
43.014652	192.591629
55.015846	217.698288
57.06805	363.756622
73.026642	253.289337
101.02372	177.631119
137.059067	200.98114
139.112473	75.401299
175.113983	64.48674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225684
PEPMASS=330.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Androisoxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3
INCHIAUX=NSYTUNFHWYMMHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225684
SCANS=14201
39.018631	139.193726
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84.04364	61.771923
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196.123856	64.654022
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302.247314	742.761902
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330.242432	10050.757812
330.264465	51.411762
331.200623	46.449123
331.836761	22.505396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225685
PEPMASS=584.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY1217389 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225685
SCANS=14202
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635.379639	48.0
639.444031	53.0
674.381897	93.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225686
PEPMASS=562.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY1217389 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1
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INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225686
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347.115021	537.700012
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381.112152	126.44175
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407.13031	114.0
409.111542	1567.973511
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449.129761	150.0
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466.177124	110.839447
477.134033	1342.56543
478.151215	119.785713
478.172974	375.938782
479.150085	821.544495
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481.151337	180.0
489.135742	521.241211
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491.155365	288.410065
492.16095	840.0
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503.147064	272.0
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562.155151	103.136879
562.18811	76718.0
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563.209534	149.0
563.380859	103.0
564.12323	120.0
564.166504	102.0
934.76593	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225687
PEPMASS=567.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
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INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225687
SCANS=14204
83.083809	55.987389
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562.187195	102.293587
567.257874	6986.625
567.302002	13.57506
567.318909	19.10388
568.293762	21.746553
577.390625	59.770367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225688
PEPMASS=545.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
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INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225688
SCANS=14205
29.83539	11.0
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485.621246	88.0
491.550781	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225689
PEPMASS=371.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIMEXOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
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INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225689
SCANS=14206
43.051254	195.0
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121.064514	2634.166504
121.080025	24.0
121.100594	613.479187
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297.224884	160.0
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354.245911	94.0
370.288818	66.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225691
PEPMASS=521.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL156264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
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INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225691
SCANS=14208
65.035896	33.677975
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490.056183	303.729065
519.323364	84.535568
521.102478	2757.125732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225692
PEPMASS=279.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC
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INCHIAUX=UDKICLZCJWQTLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225692
SCANS=14209
56.049091	111.339272
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87.19001	24.207129
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118.064262	119.726799
132.046432	116.061615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225693
PEPMASS=308.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zolpidem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1
INCHI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
INCHIAUX=ZAFYATHCZYHLPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225693
SCANS=14210
39.022434	49.845852
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309.192841	135.971863
309.212799	35.542133
310.17804	44.120529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225694
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACEPROMAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=NOSIYYJFMPDDSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225694
SCANS=14211
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222.091217	920.38916
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254.062912	3810.126953
255.086273	37.014397
264.079346	48.736637
282.095245	440.188873
327.153351	543.821594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipenoxazone [M+H]+
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INCHIAUX=DQNMZSIJHFEYTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225695
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260.153412	96.186172
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260.389679	26.458574
261.177368	81.996918
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359.269531	13110.648438
359.290802	138.195755
359.295502	36.034016
359.334656	23.125521
361.006805	14.396403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225696
PEPMASS=295.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMBELIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225696
SCANS=14213
57.070351	309.502808
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137.05867	147.000793
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151.112259	84.999954
193.121185	273.941711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225697
PEPMASS=821.882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225697
SCANS=14214
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225698
PEPMASS=843.864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225698
SCANS=14215
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225700
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AIT-34 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225700
SCANS=14217
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315.15686	155.580673
333.165741	1459.879639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225701
PEPMASS=480.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanopepden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SWHNZGMQMGFQGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225701
SCANS=14218
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462.261139	647.837646
480.272369	6707.766113
480.293701	120.899895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225702
PEPMASS=309.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1
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INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225702
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252.935455	12.0
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262.028015	38.0
262.111908	70.0
263.118195	227.0
264.115906	289.0
265.097443	117.0
265.143982	97.0
265.91687	63.0
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266.105682	509.0
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277.13446	476.0
278.119324	104.0
279.112457	389.868744
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280.133606	174.0
280.237091	11.0
281.127502	694.59668
282.138611	103.0
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294.122101	126.0
294.240051	107.0
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309.158569	2810.481201
309.180176	122.0
310.145203	79.0
311.488159	23.0
311.612885	21.0
312.984009	22.0
314.397125	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225703
PEPMASS=633.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-E40O9G0MM3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
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INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225703
SCANS=14220
149.068314	66.640572
304.078003	52.249008
633.221985	844.24115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225704
PEPMASS=611.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-E40O9G0MM3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
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INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225704
SCANS=14221
58.065006	5955.737793
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93.057037	382.344452
100.07505	765.369324
127.035202	5204.966797
180.077744	119.733009
184.091309	230.736511
226.101059	276.725922
226.105865	316.105774
234.083527	157.893311
271.126892	1351.320801
283.090942	84.522293
284.099915	1438.948608
301.130157	144.872604
313.114319	231.806808
313.126892	12348.240234
314.154907	29.071131
410.132629	88.318321
467.204468	347.718658
526.186035	1318.337402
612.24585	316.691589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225705
PEPMASS=473.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1
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INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225705
SCANS=14222
41.039352	39.567822
42.046108	50.990013
54.033306	104.604591
55.054283	133.671814
56.049252	981.266479
67.05397	85.454002
68.049049	434.482574
69.057327	2357.717773
69.063744	33.257679
69.070457	169.079239
70.065125	100.501534
77.037239	57.515022
81.057533	64.352409
82.065353	1907.952881
84.080948	968.504333
94.06501	131.573456
96.080788	5378.847168
96.093872	75.021469
97.088737	3421.874512
97.098877	32.029175
98.090538	12.895501
105.069763	145.97934
122.095253	30.475613
146.060135	36.215385
157.075165	48.090446
288.112213	124.731522
288.144501	19.272911
290.123901	76.319359
290.133301	88.673286
304.14386	57.57354
316.143616	968.019165
316.157074	56.691463
317.139069	27.309084
317.152344	69.177139
329.153076	25.365881
332.139893	102.037209
334.156158	54.790283
342.163605	33.901268
356.177795	33.662048
376.167633	70.027779
385.199402	285.811432
385.204407	22.517893
386.184387	95.392776
401.199341	312.269775
403.212646	29.231592
404.19812	306.560181
455.242645	84.181084
473.213715	23.383865
473.254486	5450.572266
473.281464	137.5979
473.298157	15.553386
474.589355	22.240015
474.740875	11.847068
475.244324	38.513145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225706
PEPMASS=323.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CMI-977 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CCC#CC1CCC(COc2ccc(F)cc2)O1
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INCHIAUX=YANONWCPCKIWEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225706
SCANS=14223
39.022434	102.718735
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42.033043	61.578426
43.017323	263.698639
46.028374	696.606934
53.038532	486.661377
54.032738	68.399597
55.017399	441.847412
55.05418	244.894638
56.012924	157.836441
65.038368	638.603271
65.047058	35.297764
67.041336	281.221313
67.05423	396.962738
69.033882	148.764175
70.028671	469.750793
72.044556	101.325203
73.039391	113.231972
77.038567	2128.351318
79.053902	1481.531128
80.049149	423.104584
80.061142	140.348297
81.033844	175.704056
81.069458	231.326111
83.029106	320.710724
83.073059	106.590851
84.044067	287.880524
91.053864	1175.362793
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95.029594	784.961609
95.047943	262.726074
95.08535	142.189056
96.080231	211.116547
97.045174	786.439819
97.06424	158.172058
98.024017	84.722336
98.058594	128.301437
102.055862	80.283752
103.054123	1455.104858
105.034225	25.098736
105.057747	131.04628
105.069984	457.199341
106.065178	621.059753
107.049942	228.042358
107.0867	43.311012
108.08046	777.390503
109.044502	1361.457397
109.052719	195.265503
110.09581	247.530426
111.02404	197.762146
113.039963	587.39679
115.05381	427.23642
117.068542	269.293396
118.07328	21.468821
121.046432	41.61105
121.064911	126.373085
123.034706	347.207245
123.060181	901.755554
123.079689	26.496
125.039085	961.043091
130.072723	64.398689
132.080307	428.56192
133.045395	314.317383
134.097473	342.442566
135.080734	55.684677
137.03923	640.090027
138.090759	189.423782
147.056992	61.660908
149.039047	109.527504
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151.055283	1130.484741
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159.060989	103.635338
160.076218	61.218891
173.076691	22.798653
175.055496	115.155853
177.071747	103.496132
189.071274	71.986794
199.059189	51.676983
205.067093	16.472166
262.123718	264.305176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225707
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alprazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12
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INCHIAUX=VREFGVBLTWBCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225707
SCANS=14224
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101.03965	149.354904
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102.045982	279.129333
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138.010651	853.682495
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245.107605	292.765869
251.037155	901.028076
253.033905	42.391624
253.052856	150.614075
254.070755	37.432446
255.068329	379.874023
268.066254	63.382404
273.114105	111.435692
274.121185	2648.180664
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280.065277	235.488205
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281.071045	7101.377441
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281.09613	45.518402
282.055023	63.69733
282.100128	25.781382
308.081818	233.589508
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309.448578	16.764956
309.842041	23.887375
311.080383	107.587463
311.088745	701.132568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225708
PEPMASS=512.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225708
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514.111816	6293.331055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225709
PEPMASS=534.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225709
SCANS=14226
218.082733	43.540489
258.116211	34.289803
533.330383	29.076118
533.366272	29.855383
534.096375	1701.661255
535.103088	282.737183
535.123291	68.241547
536.094666	842.776184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225710
PEPMASS=562.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY1217389 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1
INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225710
SCANS=14227
41.038765	88.783051
56.012939	168.082138
56.049496	315.12561
57.030338	32.156658
84.044151	195.471008
125.00322	80.498459
130.064209	95.054108
131.030609	88.095169
157.076981	66.286743
159.025574	409.322815
163.045868	43.883175
182.08252	157.27742
184.087631	87.093399
184.097427	65.946159
185.072174	63.702469
196.085648	100.00383
208.088318	87.757622
209.093002	168.035049
237.11467	190.535538
347.112885	251.69072
409.109772	439.306793
448.129425	106.073517
464.126495	186.450348
477.136475	298.433167
478.150146	140.110107
478.167633	196.449234
479.152496	109.42382
480.155457	195.076965
492.15744	168.431458
503.144318	161.694855
505.133789	505.26532
506.116974	28.570169
532.146667	94.759071
533.14679	46.174671
560.168091	31.685822
561.402466	50.899963
561.884827	39.606422
562.05835	20.052212
562.149841	148.407181
562.187134	30275.617188
562.216736	333.003632
562.337097	15.45722
562.403381	49.765911
563.14386	27.226648
563.449524	18.475878
563.71637	10.328318
563.914185	23.378414
564.784363	34.991611
565.486877	23.134085
565.965027	23.159859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225712
PEPMASS=330.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Androisoxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3
INCHIAUX=NSYTUNFHWYMMHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225712
SCANS=14229
54.033306	94.0
55.054066	435.0
57.070827	163.0
57.131355	29.0
67.054863	384.0
68.01313	115.0
69.032425	135.0
69.070267	106.0
77.038017	346.0
79.052315	196.0
80.005699	89.0
81.058556	136.0
81.069702	341.0
82.02951	429.0
84.043732	11.0
84.082611	111.0
85.064789	88.0
91.054253	794.15271
93.057785	342.0
93.070137	697.0
94.080246	92.0
95.085785	635.041199
96.080315	88.0
96.16655	21.0
96.178871	30.0
98.059746	313.0
98.101425	122.0
103.054817	123.0
105.070068	359.0
105.355476	11.0
106.062759	101.0
107.071228	171.0
107.085129	933.0
107.093979	136.0
107.771194	12.0
108.050179	91.0
108.081673	161.171631
109.064751	84.0
109.099205	84.0
112.268341	31.0
115.054558	110.0
117.069176	148.0
119.085136	365.0
121.026436	96.0
121.080002	98.0
121.100945	727.0
122.094856	111.0
122.664742	140.0
125.096306	128.0
131.085617	401.0
133.098907	85.0
135.068497	87.0
138.091522	107.0
141.069641	75.0
143.0746	125.0
143.085876	451.352936
144.10405	14.0
145.101151	336.0
147.115005	142.0
148.075272	126.0
149.193497	44.0
150.090729	207.0
151.13736	53.0
157.099564	112.0
158.091309	11.0
159.11618	269.0
161.12912	99.0
162.041519	26.0
164.048981	93.0
169.101654	223.0
173.135254	106.0
174.128632	130.0
177.148834	117.0
181.100601	120.0
188.110306	82.0
188.15123	55.0
190.16011	125.0
201.163406	88.0
211.148117	99.0
213.147491	96.0
213.16124	95.0
215.183167	150.0
231.176315	67.0
242.147385	83.0
243.196991	67.0
254.188431	50.0
255.168457	25.0
267.204132	92.0
275.112732	50.0
302.254974	95.0
312.23703	88.0
329.977386	51.0
330.225647	116.0
330.242249	4017.758301
330.266998	145.0
330.319855	104.0
331.258423	195.0
331.80014	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225713
PEPMASS=371.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIMEXOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3
INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225713
SCANS=14230
43.018715	108.508446
55.054657	94.569016
57.033249	3566.843018
57.069389	259.079407
69.03373	102.138031
69.069466	262.924469
73.064766	121.870895
77.037682	155.299942
81.069672	675.251221
91.053818	684.673279
93.069427	526.416992
95.086143	439.830139
105.069878	972.784485
107.085854	788.889954
109.101318	817.584351
109.111954	59.642319
117.072388	249.509186
119.087143	230.239716
121.064621	3492.145264
121.10022	1112.191406
123.11422	300.025818
132.056641	153.699081
133.099686	185.665298
135.080994	674.044067
135.116592	301.509399
145.101257	144.034744
147.080353	1433.687988
158.070694	170.895752
161.096069	549.455627
163.148422	318.388275
171.080048	867.931274
173.095901	795.336304
174.142761	45.690155
188.112045	69.258202
225.126556	202.302856
237.130203	79.965248
295.206573	114.636574
297.21756	112.681229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225714
PEPMASS=353.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIMEXOLONE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3
INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225714
SCANS=14231
43.018101	119.0
43.054165	133.0
67.059288	77.0
83.786201	43.0
85.102455	85.0
109.100845	79.0
136.114594	103.0
136.257553	11.0
149.408432	11.0
165.088623	61.0
182.117889	202.0
200.126694	109.0
355.274323	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225715
PEPMASS=521.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL156264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225715
SCANS=14232
65.039497	118.418785
69.044334	4633.487305
91.041153	117.361908
91.054321	15639.118164
92.064133	90.564445
93.068993	582.083801
97.063797	107.154114
102.999657	106.236588
103.054749	1839.358643
117.056839	901.433899
118.065063	6855.389648
120.081055	5561.955566
128.04921	1088.665283
130.065643	316.209778
138.010254	451.517487
143.059357	514.063049
144.068375	1853.120728
145.025848	5843.507812
146.061554	149.405151
152.014908	959.291626
152.024292	243.520523
154.010712	230.681839
157.075348	30.782581
159.09108	2413.240234
163.036453	837.637146
165.022476	761.519348
173.031876	3294.529297
175.10965	512.094116
179.037888	148.20842
193.089264	5718.988281
194.106125	41.859612
208.987915	2529.699219
222.114197	88.532486
227.047241	275.70459
227.063126	247.224106
228.057159	11637.735352
228.070953	76.715385
240.055374	203.237076
255.066589	254.885223
256.076294	5841.589844
257.083801	27530.990234
257.102875	149.645676
258.074066	1144.369751
269.090393	126.138451
281.058258	130.326462
281.070923	3323.035645
283.068176	546.415222
296.094696	1695.882324
353.045715	72.485672
353.056946	484.539429
490.057526	271.681854
492.056549	133.341583
519.336548	49.58456
519.357605	63.819759
521.104309	2382.82251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225716
PEPMASS=545.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
INCHI=InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)
INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225716
SCANS=14233
40.647659	13.151045
41.038502	124.447777
42.032967	35.12505
43.017525	44.845287
43.053539	109.602554
45.033787	164.408203
57.069664	340.777008
59.049007	31.184374
59.060947	15.118132
60.052547	55.571957
65.038185	64.296661
69.070068	36.357075
71.085335	380.971161
75.044853	103.330811
77.039093	32.236835
79.054665	39.268665
80.050232	55.234993
83.084122	20.863529
91.055199	76.131439
92.049965	19.723339
93.057587	48.596024
94.064255	108.889069
95.048759	44.595387
97.070312	31.927263
103.054688	25.158703
106.064941	435.581512
107.049004	148.853577
108.044159	205.987045
108.080429	131.683762
109.102203	26.087656
118.06649	49.575058
119.05014	55.574467
120.044235	1046.033936
120.08007	150.589249
122.059975	1369.716797
122.067375	62.204765
122.070557	19.633535
133.053436	23.427734
134.054108	27.64143
134.059967	1799.383545
135.05481	37.327908
136.075745	1517.469482
136.083252	34.09626
136.103912	37.660633
138.090988	393.636963
147.066605	161.340439
147.881119	44.310711
148.039215	46.794819
148.075424	4376.290527
148.089584	106.17907
150.091568	733.142151
157.157867	12.520679
160.075729	149.293961
162.055786	390.404724
162.091629	171.626999
174.055466	37.888813
176.073303	44.93882
180.066147	38.817333
180.103577	36.737888
187.170105	64.368011
188.067993	12.474929
194.081757	76.063164
208.089569	30.751726
257.128418	86.441353
269.129272	914.786072
271.144226	1951.826782
272.187256	20.874199
281.12912	29.863382
285.12207	56.438362
297.114166	17.580297
297.124878	381.686462
298.119293	73.033463
299.139618	1202.099243
300.144745	20.479118
312.1073	31.716097
315.134277	1106.57959
315.14801	59.109684
316.142853	18.824291
325.126312	33.096741
336.216797	73.841377
343.127289	472.586823
343.143707	43.093147
426.260712	48.541752
471.278748	206.781708
471.287994	680.194824
471.318146	27.853792
499.264252	12.615182
499.279999	553.42981
500.276276	50.929901
545.36676	16.062298
547.381653	283.155243
547.399597	27.358828
638.373108	16.634468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225717
PEPMASS=567.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
INCHI=InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)
INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225717
SCANS=14234
43.017567	116.832092
109.103218	83.993126
307.108795	63.762177
321.121246	141.804001
372.215393	81.174782
377.263885	116.279655
411.114136	374.559906
509.263336	1262.692993
539.27002	232.545563
567.267395	4758.969238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225718
PEPMASS=279.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolycaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC
INCHI=InChI=1S/C15H22N2O3/c1-5-17(6-2)10-13(18)16-14-11(3)8-7-9-12(14)15(19)20-4/h7-9H,5-6,10H2,1-4H3,(H,16,18)
INCHIAUX=UDKICLZCJWQTLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225718
SCANS=14235
44.049934	110.873375
58.065121	14835.807617
58.075993	56.875427
86.0784	136.320328
86.096558	82900.039062
86.107559	883.807007
86.220001	47.544834
86.661316	19.120464
86.840439	36.995895
87.136009	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225719
PEPMASS=308.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=zolpidem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2c(CC(=O)N(C)C)n3cc(C)ccc3n2)cc1
INCHI=InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
INCHIAUX=ZAFYATHCZYHLPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225719
SCANS=14236
65.038292	2519.236816
66.047974	54.877995
92.049179	8774.325195
92.059151	58.686764
93.053993	24.517462
110.059738	1180.167236
117.069504	249.882172
118.065468	1391.14209
128.061798	55.194492
129.069016	206.806137
143.061905	124.674454
144.06723	261.895569
145.076324	1355.192017
168.079407	103.008423
182.098358	176.811783
195.10228	164.330032
205.074677	146.139557
209.107208	53.7971
218.094528	81.342049
219.090683	235.618469
220.099106	721.497253
221.107254	1944.166016
234.115097	250.878082
235.122864	25522.177734
235.139481	117.506134
235.146378	110.968582
235.644241	18.134602
236.061661	21.508427
236.147278	60.173771
237.493515	14.107567
237.725937	20.717657
239.649002	35.794586
248.093506	291.306854
251.152771	67.319511
263.117767	13490.098633
263.134796	235.397064
263.481995	32.209675
264.313599	25.198578
264.446411	17.027418
308.175598	28068.019531
308.193085	167.497162
309.192902	41.674
309.204803	75.912231
309.342621	38.957584
309.881104	14.72255
310.321259	14.971603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225720
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ACEPROMAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN(C)C
INCHI=InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
INCHIAUX=NOSIYYJFMPDDSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225720
SCANS=14237
26.785742	33.264435
42.033913	430.168152
43.017796	303.472748
44.049297	272.404816
56.049576	401.06427
58.040005	22.107864
58.053249	72.8451
58.065105	35768.589844
58.07439	442.896912
58.14032	23.072298
58.286423	79.256264
58.290424	26.760462
58.515507	15.084509
58.585228	21.919189
58.758171	19.083813
58.795444	19.08297
58.989498	24.267162
59.061527	193.359894
71.072197	434.561768
84.081474	103.106392
86.047676	69.42701
86.080345	32.891205
86.096481	16673.056641
86.104904	131.498627
87.093781	74.117599
99.079659	35.645367
117.070435	233.135696
130.065094	67.4328
171.025635	34.504147
179.073563	356.993439
185.044083	83.48362
198.037704	201.739731
204.080261	41.798901
206.097717	171.478638
207.105072	58.340588
210.03714	16.833351
211.045593	198.834839
212.054169	415.316406
222.090759	791.540405
224.049652	32.09486
236.051041	77.523819
236.057892	47.861626
238.067505	45.155067
239.076553	1304.133789
240.089935	93.25695
241.055618	545.369324
249.112793	44.981323
254.063507	3526.579346
264.085785	70.819733
268.074615	52.201859
282.09491	699.527161
327.147003	90.38118
327.155029	219.457977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225721
PEPMASS=359.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ipenoxazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1
INCHI=InChI=1S/C22H34N2O2/c1-18(2)17-20-21(19-11-6-5-7-12-19)26-22(25)24(20)16-10-15-23-13-8-3-4-9-14-23/h5-7,11-12,18,20-21H,3-4,8-10,13-17H2,1-2H3
INCHIAUX=DQNMZSIJHFEYTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225721
SCANS=14238
37.008202	69.328644
39.022999	162.790543
41.038605	381.378448
42.034084	668.502747
43.05452	744.428467
44.049702	192.101974
55.054844	424.740051
56.013756	59.911655
56.049568	203.569992
57.07021	270.20517
58.065269	1353.38916
65.038048	71.969444
68.049217	64.974594
70.0653	704.684875
74.023514	2361.213379
74.030205	70.796127
77.039314	175.565872
79.054428	381.796265
81.069221	641.915222
82.064911	547.016541
90.988495	18.707912
91.041298	27.909891
91.054085	33365.921875
91.065514	186.5457
91.111153	21.735727
91.390457	15.805927
91.6539	13.097731
91.746231	27.00853
92.160957	22.684195
92.485687	11.584841
93.069656	124.045227
94.071938	45.11203
96.079155	48.272026
98.096184	149.112366
100.112183	220.53038
102.046486	57.750004
102.054802	3898.99707
102.065605	61.039486
104.04982	774.587219
105.042915	59.740742
105.069405	3787.257568
106.064995	86.066689
110.093079	122.259422
112.111961	2493.914307
114.054985	1120.074951
117.054543	172.233597
117.060768	86.534737
117.069893	15227.40625
117.083557	162.35025
118.064972	9271.71582
118.856239	16.918884
119.061172	102.414841
119.073029	278.713989
119.084595	128.860855
124.110687	59.805454
126.127182	300.820801
127.053474	100.387146
128.062637	460.46756
129.069733	624.564209
130.064545	483.279083
130.076981	132.77948
131.085403	1774.332275
132.080566	2075.532959
132.097412	49.431614
133.100098	202.262604
134.09581	284.136841
136.077087	106.662994
138.128235	43.788158
140.14357	475.193207
142.073273	60.385117
142.079239	197.101669
144.079468	222.152039
144.093658	323.576538
146.089874	18.617025
146.09671	650.197937
157.100571	214.102005
159.104324	152.393967
159.116714	5644.811035
160.081802	16.298508
160.121399	198.287994
161.127213	26.591354
161.132904	18.197784
162.056503	70.918633
172.115417	99.648529
174.118988	67.267921
174.12677	530.252869
175.39122	15.221559
176.071671	294.229034
188.143478	407.356903
190.086014	119.972992
190.158279	132.483932
204.101669	2947.45166
216.174789	2917.318604
217.183273	157.298798
218.117569	531.756348
232.136566	158.655319
260.164276	14184.950195
260.186859	65.162254
261.433044	22.534054
261.550964	20.154137
261.688873	27.041838
315.282349	78.243729
359.269592	12093.571289
359.29187	68.91436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225723
PEPMASS=843.868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225723
SCANS=14240
602.904968	59.338745
602.914856	28.930973
693.970886	24.313381
728.802551	22.290365
843.867981	503.609192
843.873352	142.455612
844.858643	29.045139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225724
PEPMASS=821.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iohexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
INCHIAUX=NTHXOOBQLCIOLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225724
SCANS=14241
56.049156	72.385971
57.033253	90.551239
74.060349	78.603165
92.070473	68.154564
374.987671	283.175812
431.013214	88.37439
435.003876	191.396255
449.021729	382.148346
449.027557	58.491226
451.827606	59.713264
466.043823	244.318588
466.049133	102.081131
484.862671	116.534996
500.882629	149.56575
508.055786	24.696894
512.881775	22.890472
528.860718	29.183418
528.871521	39.291142
528.878967	130.600876
542.893433	277.319244
557.919128	191.64003
560.882507	38.573174
560.899902	416.240387
575.923462	233.587265
584.912109	44.167259
591.942017	182.429733
597.757385	35.339558
602.910522	732.999207
626.77887	120.332397
639.760132	443.845642
640.789612	50.063816
652.789124	116.787727
652.976135	88.00975
656.788452	281.66864
670.803711	43.435184
688.804688	28.402195
712.817566	68.077469
730.820984	260.587128
779.870972	12.37417
803.874939	965.463623
803.880737	210.847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225725
PEPMASS=333.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AIT-34 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCn1cnc2c1[nH]cnc2=O)NCCCN1CCCC1=O
INCHI=InChI=1S/C15H20N6O3/c22-11(16-5-2-7-20-6-1-3-12(20)23)4-8-21-10-19-13-14(21)17-9-18-15(13)24/h9-10H,1-8H2,(H,16,22)(H,17,18,24)
INCHIAUX=FBVDVFULNXWYRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225725
SCANS=14242
41.038841	129.877884
55.017712	792.484253
55.054558	80.490631
56.049297	89.470596
58.065895	249.92067
68.049591	310.826721
69.033264	2680.41333
69.041145	40.98653
70.06498	6598.371582
70.076279	61.359386
83.084221	74.638496
84.043182	182.853836
94.040329	202.192474
98.004097	91.401573
98.028618	64.572716
98.059799	39008.292969
98.071419	248.214127
98.079994	36.147091
98.096397	124.790619
98.113632	22.10755
98.930244	12.221164
98.967232	16.417824
110.034653	354.830322
112.075157	767.129883
119.034378	68.478035
125.10717	1777.452026
126.08284	114.938339
126.09124	38726.234375
126.099548	246.634659
126.587128	29.663965
126.784653	41.894459
126.93399	19.97197
127.390656	31.771591
127.776703	13.932907
137.045502	5747.18457
138.043335	39.618458
143.118927	682.437317
155.119217	95.333427
163.027725	33.596191
169.098206	262.24234
179.112808	48.707321
191.05658	1981.90686
197.128738	946.13385
315.154633	205.497299
333.167633	1816.970215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225727
PEPMASS=480.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lanopepden [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(NNC(=O)C(CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOCC3C2)n1
INCHI=InChI=1S/C22H34FN7O4/c1-15-24-20(19(23)21(25-15)29-7-6-28-8-9-34-13-18(28)12-29)26-27-22(32)17(11-30(33)14-31)10-16-4-2-3-5-16/h14,16-18,33H,2-13H2,1H3,(H,27,32)(H,24,25,26)
INCHIAUX=SWHNZGMQMGFQGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225727
SCANS=14244
42.034275	166.819427
43.017452	204.67746
43.054333	81.330215
46.029247	405.891998
53.038292	135.959137
55.054256	389.035309
56.04892	352.252014
59.06052	127.607407
67.054039	1642.294922
68.050552	83.481781
69.033653	472.032532
69.069969	96.159149
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74.02343	110.429512
77.037048	105.599159
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81.069778	887.86145
82.064964	150.882263
83.059654	84.441727
84.043098	98.953926
84.08094	160.952957
85.076324	113.868698
86.060844	87.373581
88.075607	211.684845
91.053871	2122.246826
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99.034859	48.583412
100.075531	358.459503
104.060287	61.712971
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108.080009	115.030685
109.064041	119.950584
109.100456	651.55426
111.067528	902.954041
112.075562	1591.880371
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121.062164	118.089333
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127.053741	611.925293
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140.091797	147.667435
141.069305	731.711365
141.075714	108.254074
143.072357	383.83316
143.116852	247.197342
148.086807	199.162506
149.081345	635.98999
151.097229	77.098663
152.106628	149.057449
153.056946	70.53138
154.077545	177.604263
155.072617	1936.448364
161.082733	158.035202
162.090775	412.752563
163.085785	122.757256
164.104965	735.339111
167.071899	450.061127
169.087906	866.353149
170.083282	309.44458
175.097076	173.12468
177.11322	140.071823
181.089249	253.162186
183.092545	240.725677
184.099319	1221.710083
188.105942	79.775383
189.086929	57.162327
189.101944	205.137695
191.09169	209.146545
191.118134	236.973694
194.096558	49.479221
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198.104019	76.93895
198.112534	171.993332
202.110153	306.649841
203.094727	76.713318
205.107178	183.725677
207.104858	120.849098
207.124542	248.727341
208.099396	136.864609
216.123154	163.268524
217.131699	1744.455688
218.101715	70.187027
219.122833	158.523605
219.147842	84.298103
222.115479	298.28653
223.122604	4776.580078
235.15535	133.578079
236.129242	397.935059
246.133148	260.105713
247.141632	804.69458
249.136459	82.937805
252.125961	446.852417
253.145493	226.117767
263.16275	495.764801
266.142334	141.835953
267.149139	3613.263428
268.146942	178.914474
269.163513	232.544403
281.145691	132.057709
281.154053	387.482605
283.148865	50.249615
283.157135	108.547745
283.167664	9677.984375
283.182098	166.118881
293.152405	84.600586
295.143951	75.004639
307.154236	84.03157
307.179504	77.960312
309.146515	603.301453
311.163483	859.922302
320.185883	130.692993
323.198853	357.045532
336.172821	128.802261
371.243988	103.000092
374.234863	235.113525
377.246857	125.459526
381.204498	346.898132
393.241974	91.410789
405.238922	133.7883
407.260162	91.126411
417.23819	152.580643
419.25592	1482.360229
420.264923	130.630768
434.271179	75.907806
452.276703	826.465454
462.262604	594.363464
480.273041	6423.709473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225728
PEPMASS=309.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=156743-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1
INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225728
SCANS=14245
65.037857	60.0
105.043961	240.0
109.460861	11.0
118.052826	88.0
143.05838	94.0
145.075485	159.0
147.091461	137.0
148.05307	102.0
151.072479	50.0
156.066559	337.0
170.101425	59.0
171.092224	998.0
171.102524	114.0
223.08046	92.0
223.099228	94.0
236.130371	87.0
239.091248	50.0
241.106308	117.0
249.102341	103.0
250.94754	12.0
252.100815	78.0
254.117279	78.0
260.098328	118.0
263.116211	161.0
266.102814	98.0
281.114899	75.0
281.122803	124.0
281.133331	98.0
293.127441	280.0
308.528259	29.0
309.149292	102.0
309.163147	431.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225729
PEPMASS=611.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-E40O9G0MM3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
INCHI=InChI=1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)
INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225729
SCANS=14246
42.035328	91.327934
58.065125	6693.663086
58.128513	12.9588
70.065147	193.067093
72.08036	43.288685
80.050529	121.522858
82.064308	103.900475
93.057167	942.531555
99.091774	116.872559
100.075691	285.674835
100.084908	33.962227
110.059799	34.988838
121.07534	34.608044
127.035194	6029.780762
127.087128	50.671803
129.102921	32.000179
131.069763	49.937004
132.043854	100.323479
144.077591	77.638634
146.060745	49.689198
156.060349	79.519424
158.060516	63.811325
173.08342	37.06678
184.093033	433.724579
185.070511	173.844711
215.103653	81.991791
216.108841	54.971008
225.123596	10.967471
226.103729	529.268921
255.131439	60.698399
270.08551	309.677216
270.813019	24.004816
271.078308	46.248257
271.125885	1819.356567
271.142761	50.317574
271.150726	28.512438
282.081665	31.088514
282.09198	22.802095
283.125458	108.872658
283.132935	53.859749
284.099518	1767.231567
285.091675	42.04932
285.129669	39.515224
299.120789	311.149628
301.127502	301.244812
311.121368	57.876637
313.099731	69.065041
313.114624	45.02499
313.127045	17254.939453
313.149963	47.61787
315.018951	28.755188
315.127991	17.10788
316.012634	14.835979
372.138794	30.197721
372.144867	23.186644
382.147369	251.301956
399.15036	97.422813
406.157623	39.318806
410.140533	64.482185
410.146332	81.957222
427.143219	26.516087
439.153961	11.422993
467.200562	394.532013
526.187256	1485.934082
526.221008	24.580214
527.198608	43.360756
528.186951	37.19101
611.240479	698.44519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225730
PEPMASS=633.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-E40O9G0MM3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(COCc1c(F)cc(F)cc1)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1
INCHI=InChI=1S/C28H31F5N6O4/c1-26(2,34)24(41)36-21(14-43-13-17-6-7-18(29)11-20(17)30)23(40)38-10-8-22-27(15-38,12-19-5-3-4-9-35-19)25(42)39(37-22)16-28(31,32)33/h3-7,9,11,21H,8,10,12-16,34H2,1-2H3,(H,36,41)
INCHIAUX=QUAJHCSLZMRTTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225730
SCANS=14247
151.083221	84.655014
489.192169	57.03397
541.169861	134.013687
633.223755	1210.081787
633.257324	40.562653
634.215515	292.043518
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225731
PEPMASS=473.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pacritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1=CCOCc2c(OCCN3CCCC3)ccc(c2)Nc2nc(ccn2)-c2cc(ccc2)COC1
INCHI=InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)
INCHIAUX=HWXVIOGONBBTBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225731
SCANS=14248
39.022484	11.946258
41.02562	95.954071
41.038563	106.826103
54.03458	53.752789
55.054077	115.508858
56.049641	587.03656
67.04422	21.510038
68.049606	352.919495
69.057289	1779.935181
69.068413	33.226231
70.065147	258.876465
79.055855	88.110901
82.065201	1598.904663
83.074142	30.061049
84.080444	609.558472
94.06459	22.381294
96.080696	4501.795898
96.087852	50.101368
96.093956	24.685352
97.098	40.603512
98.091301	46.135365
98.103508	72.224007
98.111031	41.305172
99.099319	120.970741
99.121918	13.166984
131.049072	34.843925
133.064697	48.417133
182.091553	27.118525
184.084106	51.506813
186.09845	22.538347
217.134689	54.975357
244.147202	46.200241
254.127289	13.686856
270.161102	26.224882
288.115204	102.318436
288.149872	48.867016
290.127594	126.660492
316.145538	706.784058
332.128265	54.063282
332.13916	108.875534
334.148193	54.659302
334.159943	59.642281
353.197296	29.225307
356.176544	84.020821
377.170654	41.62384
383.18396	62.986774
385.195374	25.203375
385.20285	366.061676
386.183838	68.227081
387.207123	32.057743
387.220978	23.246012
401.197968	127.519897
403.203644	21.570734
404.19693	429.295837
404.219147	45.617496
455.240906	36.670288
472.244415	24.900433
473.234802	81.694504
473.25528	4316.827637
474.240479	28.963902
474.280334	38.554493
475.256836	43.403393
475.346588	14.868146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225732
PEPMASS=323.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CMI-977 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)N(O)CCC#CC1CCC(COc2ccc(F)cc2)O1
INCHI=InChI=1S/C16H19FN2O4/c17-12-4-6-13(7-5-12)22-11-15-9-8-14(23-15)3-1-2-10-19(21)16(18)20/h4-7,14-15,21H,2,8-11H2,(H2,18,20)
INCHIAUX=YANONWCPCKIWEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225732
SCANS=14249
41.038445	151.813889
42.033562	83.701988
43.01823	212.543991
44.0481	36.741306
46.028614	466.286072
51.022785	124.845085
53.038143	106.142792
54.033943	43.213493
55.017963	207.059601
55.054001	342.243805
56.013145	242.357193
65.039108	514.353333
67.040962	170.301559
67.055267	346.430969
69.03344	372.537109
70.027763	205.777435
70.063599	57.269558
73.04039	141.850037
75.024628	155.796844
77.038139	2110.854492
78.033096	44.336884
79.054535	1571.392578
80.04892	812.451416
81.033783	36.007969
81.069862	288.898834
82.062248	158.387726
83.029716	130.980057
83.074753	48.890602
84.041756	55.357105
85.052101	23.402021
91.054138	1566.887695
92.050331	26.734491
93.057816	406.802094
93.070213	108.399872
94.064964	475.132874
95.028778	917.900391
95.049957	305.178925
95.085991	121.601448
96.07988	285.853271
97.044182	928.546448
97.066376	72.251068
98.024338	103.750916
98.06115	46.216434
103.054039	1660.220337
104.072029	53.680355
105.045265	221.133957
105.069939	289.896881
106.065247	438.976929
107.048698	176.870987
107.083038	55.921768
108.080818	1247.381592
109.045204	1689.312866
109.064095	102.494614
110.058922	132.761902
110.095749	419.180756
111.023842	315.058228
113.040192	797.570435
115.053596	623.411011
115.059151	34.300148
117.068115	426.213501
117.072029	154.697937
118.064819	548.195312
120.079933	136.20343
122.060089	66.480156
122.097374	53.344994
123.035461	427.150391
123.059746	718.345764
123.067383	87.329994
125.040077	1239.655884
127.055023	84.075462
130.064346	47.516232
132.080673	302.859161
133.044037	432.079773
133.061035	30.092525
134.09671	268.74765
135.080383	128.140915
137.039932	204.827972
138.090195	137.858551
139.054733	73.310463
141.035675	35.034813
141.070328	56.131466
146.050186	52.064857
147.055466	117.603615
149.039337	270.348053
150.090088	252.090744
151.055161	1336.635376
152.106964	275.707397
153.072281	52.995132
162.048508	54.563786
167.084869	82.098518
169.064468	23.389992
171.058121	48.373684
173.075897	32.029465
175.055969	90.502022
177.070862	58.305531
187.055313	96.885559
189.070435	85.237083
195.082321	50.046417
201.071945	50.042328
262.12326	98.083794
263.13147	203.732391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225733
PEPMASS=309.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alprazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3)c3c(ccc(Cl)c3)-n12
INCHI=InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
INCHIAUX=VREFGVBLTWBCJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225733
SCANS=14250
42.033855	449.046753
66.033318	58.310452
75.024124	76.085243
77.039146	1221.074951
90.04705	168.9599
96.053543	31.059597
102.046173	240.599777
103.04126	445.449982
110.999352	865.514709
128.050186	187.393372
129.044495	938.989197
130.039749	175.534195
131.010162	22.136374
131.061325	650.994934
137.015945	56.168148
138.010544	623.013855
139.004532	216.686859
142.065552	124.294327
152.026001	102.391945
164.061722	187.127686
165.020554	688.642212
167.062302	35.036129
171.079605	384.930603
178.076859	104.677513
190.06575	154.488495
197.082748	149.622208
199.033188	227.577469
204.03331	209.339752
204.079315	504.365784
205.076111	1929.76062
205.090317	303.36908
206.04837	445.454926
216.067215	108.439346
219.105209	262.659241
224.025085	290.376495
226.041885	557.680969
227.068985	87.460335
232.086609	83.447029
239.037094	146.595734
240.058472	335.627655
241.044983	225.448532
241.053192	1084.080566
245.10466	140.703812
251.037216	1403.545654
254.064697	87.589005
254.072617	65.713524
255.068024	452.516174
264.055237	212.626709
273.112488	75.402824
274.120544	3089.172607
280.065277	193.643188
281.052399	67.674263
281.071198	8609.619141
281.08493	137.086594
281.094299	216.010956
308.083618	366.151062
309.090729	11936.677734
309.101837	178.362625
309.113373	51.787704
310.084412	80.8601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225734
PEPMASS=534.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225734
SCANS=14251
43.018845	104.0
122.097122	114.0
261.148041	102.0
267.896729	55.0
534.098572	64.0
537.09729	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225735
PEPMASS=550.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225735
SCANS=14252
38.963356	262.118896
40.960804	54.656334
234.097809	12.655343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225736
PEPMASS=512.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC332 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCOc1c(Cl)cc(Cl)cc1)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C23H24Cl2FN3O5/c24-15-1-4-21(18(25)11-15)33-8-5-22(30)27-13-17-14-29(23(31)34-17)16-2-3-20(19(26)12-16)28-6-9-32-10-7-28/h1-4,11-12,17H,5-10,13-14H2,(H,27,30)
INCHIAUX=QLMUZSLBFZSJFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225736
SCANS=14253
41.039082	59.015491
44.013458	69.838127
44.050148	150.421219
45.03339	265.577484
55.017834	211.447754
56.04966	3594.524414
56.056625	80.456955
72.044487	166.466034
86.059959	174.208374
96.042961	153.769623
98.059807	164.448593
109.044289	189.128479
110.059593	164.107285
110.999847	166.272308
111.047379	66.431168
116.049309	289.575867
123.048584	124.344818
124.05645	492.525299
125.047562	91.67157
134.040329	136.385788
135.048141	710.342346
136.055939	752.197144
137.050125	532.828796
137.063339	753.550598
138.075104	147.169739
142.064484	120.194984
144.079285	158.903366
146.040344	106.926735
146.975571	319.765594
148.05571	3011.40918
149.049698	462.905731
149.072937	59.304722
151.065948	1140.701538
151.073669	49.829288
151.0802	67.042572
152.079178	59.973011
154.065781	67.90654
156.068283	115.774734
157.075638	245.887665
159.091187	110.120255
161.05127	92.745468
161.061859	135.310776
162.071625	916.479126
163.066101	1963.827881
164.087463	174.575668
165.082611	1303.571777
166.080093	86.766037
168.070557	64.18924
169.07637	854.515869
171.092682	364.817505
172.055664	174.398621
174.058548	756.594971
174.069824	86.707642
174.970444	1946.194458
176.0746	295.530121
176.085846	82.301094
176.968811	417.503021
177.046005	53.487259
177.082489	581.379517
179.060562	232.819824
179.097855	441.829468
181.075821	167.359192
181.089325	432.916504
185.107452	147.280167
187.068481	68.494141
187.098755	74.157188
188.072754	118.432457
189.081909	1684.097046
191.097229	1518.161743
191.111633	19.141193
192.071091	37.080429
195.056015	239.274597
195.092789	4071.30957
197.0737	424.446899
200.986847	181.899155
203.098465	91.337761
203.119629	148.547424
206.10881	233.524582
208.121811	69.9562
209.096527	51.043327
209.108795	1474.899658
215.11322	253.788239
215.119232	721.37793
216.973145	83.35743
216.982117	728.175598
217.112305	195.992599
218.982178	240.769821
220.104233	82.679787
221.110474	187.586227
223.088303	241.432129
223.12291	372.924347
233.105652	198.621948
234.010406	103.529411
234.102615	104.732948
235.124634	5374.008789
239.085205	62.179665
241.09819	1667.328247
246.125473	58.530075
247.121841	49.745483
250.09903	465.486053
251.143661	441.609924
252.115616	647.643555
252.155029	40.982811
259.017853	35.734104
261.123901	118.331429
265.099457	133.648056
272.024628	177.248199
274.022583	81.068504
278.131378	122.983749
279.112	239.499969
294.124023	55.264935
296.140198	8986.412109
296.153534	48.361687
297.122009	77.389427
297.128479	112.052246
306.160431	271.650055
322.118225	98.035393
350.15329	499.659851
395.076019	47.369804
396.064819	511.366058
396.083099	30.487722
398.065125	42.909218
418.112396	34.295967
420.104431	148.829208
423.086426	99.413536
426.098663	43.407326
468.087372	59.791351
468.125427	1427.214478
469.091492	59.879311
470.121277	417.370636
512.114868	15108.18457
512.135986	96.275856
512.149292	81.844879
513.144775	122.0625
513.937012	32.875793
514.021973	25.926991
514.112244	6607.164551
515.283264	13.11268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225737
PEPMASS=584.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY1217389 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1
INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225737
SCANS=14254
81.069916	73.344872
82.944771	80.346405
109.101448	73.779121
123.116226	49.513138
149.09729	106.004982
584.172974	115.665985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225738
PEPMASS=562.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY1217389 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)c(F)c(Oc2nn3c(-c4cc(C)c(C(=O)NC5CC5)cc4)cnc3c(NCCC(F)(F)F)c2)cc1
INCHI=InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)
INCHIAUX=WNEILUNVMHVMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225738
SCANS=14255
56.049572	176.0
68.012207	97.0
71.084831	133.0
119.084084	136.0
123.081375	78.0
125.096863	107.0
130.063858	48.0
153.139282	63.0
155.03038	86.0
159.025589	120.0
209.091309	106.0
224.102066	126.0
224.151443	109.0
247.078766	72.0
288.203217	113.0
348.104462	84.0
417.297089	69.0
464.133301	112.0
477.143219	105.0
477.193359	86.0
478.127014	71.0
479.151825	168.0
479.756256	12.0
492.157837	108.0
505.112976	128.0
506.133606	64.0
519.130676	100.0
542.168701	101.0
561.06189	29.0
562.188721	2443.842285
562.218018	113.127663
562.275391	51.0
563.177673	268.9375
563.247803	75.0
563.34845	62.0
563.396912	70.0
565.587402	12.0
988.145813	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225739
PEPMASS=330.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Androisoxazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12Cc3conc3CC1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C21H31NO2/c1-19-11-13-12-24-22-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)23/h12,14-17,23H,4-11H2,1-3H3
INCHIAUX=NSYTUNFHWYMMHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225739
SCANS=14256
41.038307	208.955963
43.017998	939.440491
43.055325	123.302544
51.022854	123.201057
53.038116	179.652725
54.034	454.915222
55.054253	1276.079834
56.049572	161.289917
57.034065	95.048477
57.070652	107.088036
65.038818	359.070648
67.054207	2470.331543
68.049698	141.780029
69.069656	726.657959
70.065498	333.283844
71.048988	1275.333374
77.038689	1433.36792
79.054153	4256.869141
80.050758	164.358276
81.069542	2811.454102
82.028442	439.357452
82.065605	493.735748
83.049309	215.355011
83.085243	240.135025
84.044106	248.988907
84.080421	245.540405
85.065262	277.761719
86.058716	214.218597
91.053955	4918.934082
93.06955	5243.157227
94.06498	777.265991
95.046753	133.632309
95.085335	3746.843262
95.093704	150.70372
96.044189	286.38916
96.080566	414.502319
97.103157	89.839165
98.060196	687.473572
100.074409	99.749237
103.053368	168.093552
105.069595	5561.132812
105.079941	98.986877
106.064178	177.635056
106.067871	280.494232
107.072708	621.11084
107.08493	4434.003906
109.063904	132.984573
109.101479	1012.477539
110.058968	476.164825
110.095367	275.789459
111.079826	488.853699
115.052536	131.413162
116.061546	108.759361
117.070297	1139.149292
119.073586	188.405365
119.085228	3691.789795
120.081039	645.60083
121.101265	1923.62915
122.060684	777.656067
122.096085	637.95105
123.079803	124.697952
123.118759	357.121124
124.075386	415.283997
125.095467	638.032227
128.061676	235.797943
129.069489	443.280548
130.079453	203.839752
131.085495	1705.175903
132.080093	144.104431
133.100708	1634.323486
134.095551	334.856323
135.117416	406.216309
136.075714	844.987305
138.090469	257.654724
141.069214	103.348015
142.078857	439.43399
143.085144	934.840149
144.07991	320.017944
145.101074	1948.627686
146.097061	277.092773
146.108017	119.064415
147.079422	92.862549
147.103165	154.431503
147.115814	674.345764
148.075378	232.875977
149.133698	112.191422
150.090805	493.251953
150.131119	110.910408
151.111588	126.942383
155.084381	239.756775
157.088852	98.096268
157.100967	1169.672485
158.096924	110.264496
159.117172	1603.13916
161.116776	118.560776
161.132401	571.759949
163.147278	193.271378
164.107697	112.373711
169.101517	217.808304
171.105408	89.047546
171.11673	654.197449
171.125549	135.880539
172.112839	199.451309
173.132309	863.514099
174.12709	135.295761
175.113052	198.081696
175.148438	908.848877
177.127533	88.832199
178.122391	227.510239
183.115265	219.762268
185.133301	544.925781
187.14769	535.362427
195.116623	195.26326
197.130859	196.766754
199.148819	292.513123
201.163086	775.455139
202.158478	89.468719
203.179825	225.407593
204.138092	124.431549
206.154099	185.809708
211.149033	357.162018
213.16362	767.50116
215.17897	1421.141846
218.154785	124.096024
225.126404	111.457787
227.180603	557.463379
229.157776	130.865768
231.17395	155.818298
237.162354	333.66806
239.140045	84.857079
240.174576	93.666397
244.208237	185.193283
251.176926	97.123177
252.174881	107.734695
254.189255	422.823395
255.1763	242.598328
256.207886	102.311966
267.211975	181.49263
272.199371	821.871399
273.212982	84.414886
277.192169	96.849861
284.237366	301.258484
286.21756	84.702942
294.220001	367.611908
295.2052	122.215378
302.247955	1693.361206
312.231537	1038.439941
313.228729	86.676155
330.242676	27426.6875
330.264893	175.955643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225740
PEPMASS=371.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIMEXOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3
INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225740
SCANS=14257
57.033394	3294.603027
59.060314	26.906654
67.053413	103.366585
73.066704	116.823517
79.054916	195.390305
81.068565	368.12558
83.086258	350.340729
93.069778	648.092407
95.085434	248.310013
107.085487	905.883057
109.10128	637.845154
119.085258	418.953857
121.064865	3066.195801
121.101288	1544.612793
123.118225	83.092735
125.096001	27.711098
133.098419	72.039314
135.080276	817.057007
135.117874	552.172668
143.083176	53.512135
147.080414	501.21106
155.086716	63.111458
160.08461	88.525154
171.079819	694.16449
173.096344	575.391541
295.206512	191.886688
371.277222	26.708057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225741
PEPMASS=353.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RIMEXOLONE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
INCHI=InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3
INCHIAUX=QTTRZHGPGKRAFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225741
SCANS=14258
55.053394	69.0
57.033333	45.0
57.070107	115.0
71.084831	96.0
80.451996	42.0
81.033447	138.0
95.085098	140.0
137.09549	95.0
166.158798	83.0
244.780762	11.0
294.24173	87.0
352.298615	85.0
543.486023	11.0
1068.754272	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225742
PEPMASS=521.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL156264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN=C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
INCHI=InChI=1S/C24H20ClF3N4O2S/c1-29-23(31-35(33,34)20-13-9-18(10-14-20)24(26,27)28)32-15-21(16-5-3-2-4-6-16)22(30-32)17-7-11-19(25)12-8-17/h2-14,21H,15H2,1H3,(H,29,31)
INCHIAUX=NMOHILMYXVQGHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225742
SCANS=14259
69.044495	6228.030762
91.045776	139.295105
91.053986	18344.962891
91.062263	109.90332
91.625229	56.591881
93.06929	727.697876
103.054062	2626.861328
103.062172	144.733368
104.049339	172.08371
104.061592	2656.208496
106.065071	292.322632
115.052185	248.255341
117.0569	1038.873169
118.064987	7171.031738
118.078003	138.490982
119.085793	120.620346
120.080467	6821.791016
125.015297	331.045654
125.096786	89.732521
128.049713	715.859253
130.06543	309.848083
137.002319	183.803268
138.010086	994.809875
140.005814	156.434906
140.026718	268.651337
143.060165	688.683167
144.068085	1937.37793
145.025513	6975.717285
152.013763	1399.239624
152.026764	438.51944
159.091782	2487.889404
159.107758	72.562576
163.036179	809.344116
165.021301	681.397949
165.067978	243.131134
173.032196	4556.961914
175.111786	151.345428
179.037643	514.907471
192.079254	198.251068
192.094879	166.998322
193.088547	5803.271484
201.045044	431.222656
205.089752	107.126831
208.049652	149.08371
208.987976	3412.238037
227.049286	547.345154
228.057617	15401.084961
228.073578	79.689407
229.045242	127.226883
229.781647	25.11302
230.053192	2562.275879
230.070007	134.015503
240.058945	672.690247
242.052307	85.239853
255.067871	430.433624
256.07608	7426.189941
257.083984	33911.828125
257.10553	186.864899
257.463135	32.253662
258.072754	1115.412842
258.210846	37.732525
258.851074	28.323565
259.101288	49.000843
259.98822	30.59104
265.024475	153.662628
281.071747	3711.351074
296.09549	2494.911133
296.109924	144.142975
353.053925	519.601929
431.313721	134.789459
490.060638	421.210663
492.054993	89.873169
521.103394	2527.028809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225743
PEPMASS=567.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
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INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225743
SCANS=14260
55.018436	151.0
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395.253021	54.0
404.205353	80.0
411.105591	106.0
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507.325073	69.0
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509.286774	12.0
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539.874451	21.0
540.279602	83.0
567.266235	1777.560791
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567.336792	71.0
567.411621	112.0
567.441589	12.0
568.255188	165.179123
568.504578	27.0
569.621094	29.0
893.287292	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225744
PEPMASS=545.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AG-041R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(CN1C(=O)C(CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
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INCHIAUX=KOLPMNSDISYEBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225744
SCANS=14261
41.037987	75.640114
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45.033138	31.461813
57.058987	24.117346
57.070248	548.043213
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75.044182	56.979221
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106.065468	507.400238
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107.050133	90.546677
108.04335	39.59697
108.080093	47.682114
111.080437	45.444164
119.051666	59.444534
120.04425	718.281067
120.078506	40.331398
122.060387	587.862732
123.057968	56.243885
134.059784	1583.571167
135.067657	423.167877
136.075897	1357.659424
138.091904	171.896957
148.075943	2997.749023
148.087143	103.983749
150.091125	453.682709
160.076981	201.773331
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162.091278	241.85585
164.069061	63.38496
166.049316	115.005608
178.085541	55.905209
208.096573	37.149242
216.103333	25.841688
257.131378	75.776459
269.119171	34.63533
269.127686	471.722504
269.134918	175.171417
271.143982	1250.924072
272.15387	81.347145
285.125153	175.887482
293.127625	28.989786
297.121185	293.4888
299.139191	1126.828247
299.154602	42.02198
315.134308	707.308899
316.204651	10.713577
338.229889	53.560375
343.129303	540.528381
371.161713	46.319649
471.284912	683.376648
499.266296	79.730057
499.275482	41.651138
499.281494	146.776993
499.287262	82.696091
545.340515	16.735603
547.38031	239.77832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225745
PEPMASS=387.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)
INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225745
SCANS=14262
91.054802	535.645325
117.057747	358.290009
204.078903	121.968155
299.01709	2325.289062
301.01709	1012.038269
315.009827	157.233017
355.003235	73.096931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225746
PEPMASS=477.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loperamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225746
SCANS=14263
72.045502	7070.285645
72.05146	128.464645
72.746262	19.381823
74.06086	80.398674
84.080223	126.235657
91.054611	414.034485
105.0336	293.986389
112.073982	120.425591
115.054024	1462.586182
117.068581	80.859947
118.064796	117.549675
129.069778	77.568489
132.080292	149.985214
134.096863	160.622055
160.110611	114.044434
167.08638	416.558197
179.084839	71.625458
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193.098145	186.373032
194.103973	125.784561
210.11116	46.401646
210.127563	6439.58252
222.09314	44.558426
223.096481	60.524551
224.082916	226.678024
238.122971	798.691284
238.141006	45.262581
266.007599	32.075592
266.069397	36.734329
266.085358	17.645576
266.109619	50.499516
266.136261	67.358643
266.153931	59821.085938
266.174194	681.123169
266.635834	32.509888
266.977661	31.47691
267.135895	42.391434
267.29599	32.821217
267.302765	11.942001
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267.414856	17.417391
267.682037	23.638184
267.841003	18.906958
267.894989	11.17544
268.147522	12.839718
268.382355	19.47574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225747
PEPMASS=572.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umbralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1
INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)
INCHIAUX=IUVCFHHAEHNCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225747
SCANS=14264
45.04755	130.80368
70.041725	166.097275
109.043221	76.214737
113.05909	108.826469
139.019287	443.952087
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150.032623	106.225235
153.044846	103.595085
171.055984	121.241882
174.035385	397.097351
174.044556	143.127487
175.047623	62.475037
176.049576	120.022781
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198.074112	92.746788
204.058746	427.962341
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218.072067	82.080627
219.068787	459.696716
226.07225	344.673126
229.051956	622.114746
245.071152	250.947968
245.99202	54.006138
246.078751	46687.003906
246.098358	561.716919
246.544113	20.0
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247.708359	30.057844
248.064438	43.549522
249.15654	17.202456
249.196198	15.028922
270.04895	563.372742
285.072418	2796.427002
288.125427	33534.9375
288.143982	136.341019
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529.134827	94.35321
530.145264	6912.347656
530.171814	178.889893
572.191467	17957.923828
572.2229	92.861526
575.067017	19.225239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225748
PEPMASS=553.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1nc(C(=O)NS(=O)(=O)c2ccc(C)cc2)c2c1c(Nc1nccc(C)c1)nc(N(C)CC)n2
INCHI=InChI=1S/C26H32N8O4S/c1-6-33(5)26-29-21-22(25(35)32-39(36,37)19-10-8-17(3)9-11-19)31-34(14-15-38-7-2)23(21)24(30-26)28-20-16-18(4)12-13-27-20/h8-13,16H,6-7,14-15H2,1-5H3,(H,32,35)(H,27,28,29,30)
INCHIAUX=FVVUEBHGKPZRDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225748
SCANS=14265
45.036503	2034.467041
56.054039	86.191833
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58.031025	96.72377
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73.065987	1071.099365
85.077095	270.388672
91.05555	301.534424
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106.039108	111.808167
108.068207	336.35788
110.059448	932.414001
119.061501	732.226624
121.077065	124.491112
131.073181	108.217377
133.075867	348.089661
134.071442	921.050354
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143.059631	231.108719
146.06929	139.595795
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159.073959	148.713501
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170.071014	524.718933
171.065201	116.058853
172.087051	527.837769
174.0755	348.324554
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186.090515	598.179077
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193.095886	364.156036
196.08754	92.928375
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198.065689	803.929077
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204.129059	108.590782
212.107544	107.457802
215.129929	1666.194214
217.121765	111.416977
224.079178	205.603561
224.090866	244.851486
238.097488	110.301781
251.113678	99.442528
252.104034	66.386177
253.117035	106.884796
254.12825	188.196838
255.134613	295.647125
267.136078	206.184067
279.123962	314.734039
280.130005	443.583282
282.147339	288.063019
296.161285	80.457802
298.126617	50.662411
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328.153351	239.564514
336.156708	7297.614746
338.173523	169.217377
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354.166565	1405.470947
381.212097	975.119263
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382.198883	37928.257812
382.223572	547.483398
382.777252	32.230152
383.534058	12.831204
383.887024	69.895592
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400.208588	9113.177734
402.213806	205.171112
553.233765	1138.022827
553.258606	132.920609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225749
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GOUBPPJQJBSBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225749
SCANS=14266
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716.095215	11.0
825.92804	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225750
PEPMASS=532.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU 1777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
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INCHIAUX=NDXIQTFRXMWLEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225750
SCANS=14267
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225752
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SPECTRUMID=CCMSLIB00016225752
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225754
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016225754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225754
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016225755
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END IONS

BEGIN IONS
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275.046173	150.978256
275.098938	3494.541016
282.102783	85.491318
286.113861	40.056683
289.101593	2724.380859
290.110901	3214.736816
291.092194	66.953758
291.10498	86.833443
297.095428	75.887733
304.125275	2472.60791
305.140991	72.674858
311.11084	1126.013916
313.076874	183.741684
314.080902	72.059143
319.03418	7531.398926
328.855438	44.830715
329.121277	2320.990479
336.062164	711.402466
337.034424	143.520401
337.044952	7732.787109
337.080933	25.084225
339.034882	118.225609
346.13205	112.346436
346.146606	2972.841064
346.173462	51.068848
350.077423	418.249512
354.057678	35.875309
354.072601	840.205383
368.088776	1100.245361
393.082855	317.845978
410.110016	9721.949219
410.127625	54.780445
410.134308	138.93634
412.106873	184.707016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225757
PEPMASS=390.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BACE1-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(c2c(F)ccc(NC(=O)c3ncc(C#N)cc3)c2)N=C(N)OCC1(F)F
INCHI=InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)
INCHIAUX=DVMUZHLUMHPCGZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225757
SCANS=14274
24.63014	153.0
38.883846	133.0
42.770912	91.0
43.033306	473.082489
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61.041149	6455.289551
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76.019005	905.0
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102.849884	94.0
103.029076	30334.072266
103.041107	105.0
104.024277	308.131012
105.043449	232.0
106.046661	1606.0
106.053665	98.0
109.04644	534.857422
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128.048828	197.0
129.999298	144.0
130.039612	177.0
131.023972	6187.617676
132.031784	169.088715
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149.03978	128.590027
149.052353	1909.24292
150.027786	96.0
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160.054947	151.0
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161.051971	96.0
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163.035233	555.0
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179.082123	116.0
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183.040512	510.072021
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246.065002	282.0
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262.105347	122.0
263.090302	94.0
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266.07132	2015.0
282.082031	268.0
283.086639	286.0
283.096985	1202.055542
286.081146	1437.391846
286.091431	185.898209
287.081268	102.0
289.06723	95.0
289.090302	970.0
290.072479	16022.754883
291.05191	138.0
292.089355	276.867188
300.06842	596.792725
300.075623	956.207275
304.101349	246.0
307.096954	433.799988
308.089142	136.0
309.07962	111.0
310.07785	2897.0
311.09491	177.289429
312.074615	5850.312012
312.087067	421.688171
316.055847	160.0
318.085052	2009.0
319.111084	129.0
323.116028	132.0
328.089722	197.0
329.103271	119.0
330.084991	1181.318481
332.094116	1121.564697
332.104279	272.435303
348.094299	441.048248
350.103851	1453.0
350.11554	127.0
351.102814	136.0
370.110199	301.0
372.107635	923.758362
373.119415	97.0
390.104553	229.0
390.118134	15684.461914
409.131561	185.0
457.557678	113.0
468.147217	127.0
523.059387	131.0
545.842285	107.0
1207.517334	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225758
PEPMASS=340.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piperilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
INCHIAUX=RZWPJFMNFATBEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225758
SCANS=14275
37.011215	85.393204
39.026653	390.166779
41.042194	1958.246704
42.038101	260.158417
43.020866	91.692001
44.052547	2147.762451
44.060955	45.918911
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51.02504	275.092834
52.028854	62.647827
53.041092	209.994476
54.03669	137.709869
55.043156	263.991058
55.056255	3968.624756
56.051517	5604.510742
58.066799	2596.693848
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69.07093	10421.856445
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70.06575	913.544006
72.04538	204.878021
73.029533	13968.197266
73.035019	130.543671
73.039314	182.033127
74.061096	741.932678
77.039505	19509.166016
77.04998	107.576485
82.065765	742.324829
83.085442	359.387268
84.081429	6057.837891
84.091957	223.605591
86.09684	4253.731445
95.04982	1089.625977
96.081421	258.705414
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100.112816	135.727356
104.980736	90.283707
105.014153	75.031784
105.033798	86731.46875
105.040321	36.995209
105.045822	2258.566162
105.069473	24.246689
105.330414	167.094589
105.33712	138.110489
105.610741	86.333733
105.641624	22.999765
105.749809	12.837522
105.9813	24.26417
106.179855	20.858366
106.19426	53.821541
110.096375	3887.657715
112.05793	27.280996
112.097237	38.805771
112.112389	101653.507812
112.124527	1264.918335
112.195755	46.584808
112.426331	28.673473
112.702934	67.013916
112.715179	57.442902
112.824219	36.23135
112.907898	42.103531
112.939606	53.842999
112.972992	24.220827
113.028252	30.141518
113.098091	29.176012
113.107819	211.842392
113.180084	26.987774
113.461967	20.339731
113.547249	41.239937
126.092606	262.892151
127.096252	114.081345
128.10759	6503.512207
128.125046	76.076431
130.122726	66250.867188
130.136856	316.911804
130.868408	31.496649
130.987854	30.389809
133.027374	150.224838
141.069641	27.874132
142.650696	50.354675
149.061325	155.213638
152.061279	1369.866577
158.120941	102.48848
165.06929	1646.494995
167.073685	72.793121
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167.097244	144.750992
183.065903	39.802376
183.080322	13741.717773
183.093994	71.316963
183.414581	25.820086
184.081161	12.753328
211.073517	146.48642
239.106934	8665.754883
239.117554	42.463669
239.125717	170.476837
322.180328	5138.095215
323.173523	123.305305
340.191284	1586.231445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225759
PEPMASS=417.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)
INCHIAUX=GPMSLJIYNWBYEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225759
SCANS=14276
69.046852	72.55761
70.066063	38.679749
82.065269	55.025333
87.02684	361.697937
104.050461	159.708694
114.03717	1882.206665
114.046555	43.145477
114.059044	41.591648
126.036972	33.443497
129.045532	486.661987
129.063354	50.833385
131.060455	6197.782715
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142.031799	49.204792
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147.055374	58.92334
158.071075	188.49234
159.055374	172.569565
160.042984	1406.168823
186.066177	2815.762939
186.07576	42.342754
198.065613	46.701633
199.074936	77.057175
214.051834	16.709171
214.060898	2680.911621
373.098083	153.404099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225760
PEPMASS=439.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)
INCHIAUX=GPMSLJIYNWBYEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225760
SCANS=14277
182.025299	165.98938
208.05072	175.751389
236.04306	882.958496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225761
PEPMASS=336.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benorilate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
INCHIAUX=FEJKLNWAOXSSNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225761
SCANS=14278
61.012386	105.501343
97.065712	111.423248
99.044456	44.033073
123.079399	89.683304
215.068481	44.665207
564.989319	12.153678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225762
PEPMASS=434.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alinastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21
INCHI=InChI=1S/C28H39N3O/c1-5-32-21-20-31-26-9-7-6-8-25(26)29-27(31)23-15-18-30(19-16-23)17-14-22-10-12-24(13-11-22)28(2,3)4/h6-13,23H,5,14-21H2,1-4H3
INCHIAUX=NPWTVYBPSXCRPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225762
SCANS=14279
45.036415	59.125221
57.071739	1497.859985
57.078678	34.659889
73.065971	44.31588
91.05735	55.603493
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131.086075	30.975616
132.068848	33.789803
133.075363	312.12439
133.08252	34.350212
145.076157	71.054855
146.109436	176.508636
157.076614	44.911186
159.089584	39.328339
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185.108139	126.824974
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216.176239	61.637501
217.134583	54.709015
231.150116	28.871954
242.190918	1206.469971
257.165131	289.807739
257.170563	71.565933
362.260468	28.734558
432.3013	618.417664
433.30127	51.434036
434.299377	37.122978
434.316803	6198.476562
434.340393	47.33223
434.354736	24.112257
435.335358	46.518082
435.363037	15.797132
436.310547	52.597366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225763
PEPMASS=600.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225763
SCANS=14280
343.080627	43.557304
372.084106	35.76754
385.102509	119.481979
401.094391	39.027813
416.123871	23.058426
528.108704	119.06279
531.116516	43.410835
544.119873	21.107445
544.127563	116.74865
557.123047	237.948822
572.124695	71.681099
572.131348	452.436737
572.146851	50.881248
572.162415	25.228321
573.140381	63.902111
600.137085	52.329964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225764
PEPMASS=578.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225764
SCANS=14281
36.778484	11.0
95.049309	70.0
120.812798	11.0
125.371002	11.0
127.582397	11.0
187.09137	11.0
209.034119	57.0
213.072693	69.0
217.976944	11.0
234.090195	87.0
243.090225	82.0
252.112869	83.0
318.11026	87.0
319.094269	101.0
337.426605	11.0
400.141235	11.0
487.825134	11.0
572.044678	11.0
877.648376	11.0
908.949646	11.0
983.318298	11.0
1105.52002	11.0
1133.775024	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225765
PEPMASS=559.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225765
SCANS=14282
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425.207703	73.78643
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559.220764	7068.180664
559.246582	47.226635
560.246826	46.215523
562.603821	23.617144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225766
PEPMASS=480.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL276283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
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INCHIAUX=XZUXWKRYXZVLTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225766
SCANS=14283
56.051689	290.43634
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84.081551	1429.264282
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199.975021	1098.699951
225.972153	3083.183594
227.970932	545.094788
237.138306	93.440849
255.147461	582.477722
309.047546	174.470657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225767
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piperilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
INCHIAUX=RZWPJFMNFATBEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225767
SCANS=14284
38.268658	78.206177
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211.07608	31.628206
239.106476	3276.484863
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240.117325	53.818485
322.173798	39.375889
322.180786	1613.187134
322.202667	55.705254
323.169739	33.61142
340.19165	826.353394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225768
PEPMASS=387.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
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INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225768
SCANS=14285
91.054344	1571.420898
104.050476	197.541641
105.033791	493.444855
117.05674	1045.806396
168.964096	95.151169
193.087585	849.134155
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203.07341	172.914291
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327.012421	451.269623
355.008179	423.402954
357.00293	198.129517
370.018799	145.471344
387.043274	287.447266
389.044403	176.782852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225769
PEPMASS=477.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loperamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225769
SCANS=14286
44.049824	89.605171
56.049408	57.409031
72.04425	8378.088867
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105.032074	195.000412
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478.236328	40.820969
479.229279	106.153564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225770
PEPMASS=572.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umbralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1
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INCHIAUX=IUVCFHHAEHNCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225770
SCANS=14287
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572.190186	31325.541016
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575.097961	27.239971
575.488159	17.539185
575.847778	10.896028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225771
PEPMASS=339.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1
INCHI=InChI=1S/C15H15ClN2OS2/c1-10(2)5-6-19-14-7-11(3-4-12(14)16)18-15(20)13-8-21-9-17-13/h3-5,7-9H,6H2,1-2H3,(H,18,20)
INCHIAUX=GOUBPPJQJBSBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225771
SCANS=14288
31.751101	89.0
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292.121094	75.0
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305.054962	91.0
1146.032715	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225772
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016225773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225773
SCANS=14290
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225774
PEPMASS=419.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=GTBKISRCRQUFNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225774
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225776
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016225776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225776
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225777
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225778
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410.110077	6988.773926
410.129272	123.329407
411.106842	10.377611
412.100372	207.853683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225779
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225779
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322.140015	120.343277
322.148163	68.062775
337.166168	5103.998535
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225780
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NPWTVYBPSXCRPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225780
SCANS=14297
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438.007599	14.341477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225781
PEPMASS=600.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
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INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225781
SCANS=14298
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572.115295	64.846184
572.135132	190.110657
574.135132	96.982697
600.139709	79.913315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225782
PEPMASS=578.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
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INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225782
SCANS=14299
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225783
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225783
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225784
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitrendipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225784
SCANS=14301
20.46953	114.0
56.012951	113.0
60.866123	145.0
67.018021	2483.925781
67.028557	32.0
67.813934	29.0
68.048233	106.0
68.996002	116.0
77.038666	117.0
85.064789	94.0
94.77005	92.0
95.022499	93.0
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99.044785	102.0
102.041641	131.0
102.046402	114.0
104.023514	131.0
106.065948	209.0
109.064705	61.0
113.060158	48.0
114.045929	104.0
115.057884	118.0
118.040337	174.0
130.039948	94.0
134.060959	190.0
136.395081	116.0
139.052902	91.0
139.848572	102.0
140.058975	155.0
140.069687	49.0
141.071503	205.0
150.019562	95.0
150.054184	64.0
151.065186	194.0
152.032684	25.0
152.057861	111.0
154.039734	104.0
156.04425	74.0
157.064178	97.0
165.066452	103.0
165.076645	360.697845
168.058228	113.0
170.098404	90.0
173.081512	66.0
176.034286	90.0
176.071793	67.0
177.242874	29.0
179.054062	104.0
181.064621	108.0
181.087769	453.0
181.212585	23.0
182.094971	468.0
184.078049	105.0
185.497818	23.0
186.052261	103.0
189.063568	140.0
194.058792	85.0
194.095993	31.0
196.072495	113.0
196.079086	67.0
197.041351	82.0
197.05899	23.0
198.056793	96.0
198.091705	391.0
200.034119	223.0
206.084885	94.0
207.066849	108.0
208.077774	290.578949
210.074509	104.0
210.08699	366.0
210.092621	377.0
210.110931	39.0
212.068802	101.0
214.051834	84.0
224.067795	41.0
226.086624	994.0
226.238297	72.0
227.120316	26.0
231.768906	100.0
236.071091	175.0
237.059097	67.0
238.0737	157.0
238.097641	62.0
239.082596	303.0
240.067139	80.0
241.109818	155.0
242.042328	106.0
242.075775	164.0
243.072113	90.0
249.083603	63.0
249.103439	115.0
253.062927	106.0
253.075882	324.0
254.080933	969.310181
255.077682	217.763885
255.088943	1250.236084
255.256332	43.0
258.076996	100.0
266.072235	199.0
267.088898	262.0
269.10434	1206.202637
270.074493	71.0
271.071716	24.0
271.415741	38.0
281.102905	139.0
283.07135	1373.0
283.108734	162.0
283.120972	187.0
283.128906	99.0
284.08902	73.0
284.820129	28.0
297.08667	99.0
298.090118	224.526825
298.096771	651.473145
300.090973	93.0
301.08194	1885.747559
302.096802	108.0
302.716797	24.0
303.13501	45.0
306.076263	77.0
312.109558	86.0
313.081451	100.0
315.099182	3351.785889
316.091339	210.0
316.542511	32.0
327.375061	40.0
329.111755	2061.330322
329.170685	35.0
330.124939	126.831306
331.582947	23.0
362.666107	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225785
PEPMASS=383.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitrendipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225785
SCANS=14302
41.037464	67.0
43.017712	98.0
57.068737	40.0
161.095306	85.0
171.120026	75.0
199.052689	11.0
310.181335	78.0
333.129089	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225786
PEPMASS=480.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL276283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc2ccccc12)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C25H22ClN3O3S/c26-18-8-9-22-21(14-18)29(25(32)33-22)15-23(30)28-12-10-17(11-13-28)24(31)27-20-7-3-5-16-4-1-2-6-19(16)20/h1-9,14,17H,10-13,15H2,(H,27,31)
INCHIAUX=XZUXWKRYXZVLTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225786
SCANS=14303
42.033684	164.050491
55.053658	97.051254
84.080925	2956.513916
84.088547	110.237312
94.065399	674.96283
112.075661	7418.06543
112.083923	197.999222
134.005737	234.168884
143.075363	162.422958
144.080383	521.294495
169.982437	7477.316895
169.994003	247.706879
170.977005	64.915428
171.979568	691.99585
194.096344	883.998779
197.935242	40.457973
197.977264	12565.704102
199.974365	1609.1604
225.971878	6971.847656
227.968765	1372.571777
237.138901	96.474884
255.149796	1623.932739
309.048401	126.982826
337.042328	264.423889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225787
PEPMASS=417.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)c3nc4ccccc4nc3C(=O)O)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)
INCHIAUX=GPMSLJIYNWBYEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225787
SCANS=14304
75.025436	111.284698
131.060974	1659.185059
160.041977	230.732742
186.068283	504.467865
214.059464	506.970642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225788
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piperilate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2
INCHIAUX=RZWPJFMNFATBEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225788
SCANS=14305
39.023033	204.116165
41.038887	516.670715
44.04961	949.038147
45.033146	1308.294312
51.023045	311.504883
55.05405	1562.839233
56.049343	2718.012939
56.054668	95.142075
58.064537	637.262756
67.05442	195.910736
69.069588	3543.643066
70.028557	95.451874
70.065369	188.417618
72.043488	125.444313
73.028214	6551.42334
73.03907	100.79808
74.059601	350.861877
77.03846	7154.05957
77.050148	143.7285
82.064514	219.380386
83.07225	654.583557
83.085335	259.20163
84.08062	2842.689453
84.086609	41.015926
86.095947	1500.042847
95.048447	324.24118
96.080597	176.405533
97.088196	116.289726
98.095886	1040.231567
98.103989	76.903526
100.112633	96.548988
103.054436	78.747253
104.990105	41.259388
105.03334	30543.771484
105.045731	392.757141
105.732269	36.245064
105.877869	26.821507
105.889618	12.903717
106.139641	36.276848
110.096092	1406.129028
112.014458	14.744411
112.104965	71.430908
112.111923	36288.765625
112.124397	236.112061
112.570137	23.146942
112.581802	29.615934
112.615868	18.113058
112.655136	23.67321
112.861946	38.458847
113.075356	37.751076
114.309677	27.205387
126.091263	89.863014
127.100311	101.672722
128.107147	2820.493652
128.120483	45.355686
129.900192	50.264996
130.122482	27092.123047
130.134079	454.556885
149.059723	191.9104
151.054443	116.633797
152.061569	1171.850098
165.06926	680.456543
165.079163	84.573647
167.085388	7821.483398
183.080505	5495.299805
184.099716	14.04544
211.075958	100.390015
239.106384	4001.350342
239.11937	85.983185
322.180084	2219.246582
340.191101	723.956665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225789
PEPMASS=387.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gidazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2c1ccc(Br)c2
INCHI=InChI=1S/C17H15BrN4O2/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)20-9-16(24)22(14)10-15(23)21-19/h1-8H,9-10,19H2,(H,21,23)
INCHIAUX=XLGCMZLSEXRBSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225789
SCANS=14306
91.053673	1468.27832
105.031929	489.467896
117.058182	769.374817
183.975159	65.613258
193.088806	398.913269
195.975327	233.343384
203.075714	347.190796
219.093414	143.664261
281.992004	158.68338
299.018066	6315.234375
301.016846	2773.070801
301.031433	99.875053
315.010956	663.624817
355.008362	171.191238
357.007324	63.324268
388.051849	112.027199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225790
PEPMASS=572.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umbralisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1c(F)cc(-c2nn(C(C)c3c(-c4cc(F)ccc4)c(=O)c4c(ccc(F)c4)o3)c3ncnc(N)c23)cc1
INCHI=InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)
INCHIAUX=IUVCFHHAEHNCFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225790
SCANS=14307
82.038399	24.837837
123.08448	31.877834
129.043503	125.650368
139.016815	242.460068
145.044281	66.214294
147.059906	90.454605
150.036484	122.501396
161.040878	42.630604
174.035187	714.862183
174.047592	380.463287
177.047241	434.955109
181.050323	312.743042
191.059662	212.302414
191.073456	56.131111
198.076218	120.177795
198.083527	65.31395
201.042099	84.917397
202.040359	236.141846
204.056854	445.216309
218.07225	116.475044
219.068436	474.282013
220.050644	72.892838
226.075409	128.809662
229.052216	915.075867
244.056274	34.918396
245.070175	433.079285
245.474213	47.428974
246.008438	77.262634
246.025726	47.142559
246.065109	320.729797
246.078644	66517.789062
246.097824	717.781921
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246.223633	43.441555
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246.533661	47.756496
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247.39505	22.980093
247.497803	19.654274
247.566147	13.43617
247.759583	15.146392
247.990143	39.809975
248.021973	20.872431
248.075287	83.002754
248.567215	13.281049
249.404694	30.420771
259.059692	70.782089
270.036194	53.310234
270.048004	1102.957275
272.095276	144.243286
283.057404	129.549637
285.072479	3038.700439
285.08432	162.652374
286.082336	166.020569
288.062592	35.065659
288.12558	47337.125
288.145905	172.918365
288.244446	11.115519
288.255646	25.593302
288.315216	22.382328
288.629639	15.507075
289.104126	79.82093
289.114288	146.078537
289.14563	116.846695
289.382935	21.501377
290.122498	124.138138
290.142426	64.790115
314.137512	151.573792
529.13562	71.490028
530.1427	8083.770508
572.169312	310.876526
572.189697	25748.0625
572.216125	218.967133
572.896912	46.054195
573.494873	17.598042
573.821594	42.793957
573.927612	32.19186
574.09259	12.49468
574.572388	21.04343
574.839905	22.314188
575.508179	14.050075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225791
PEPMASS=339.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163048 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOc1c(Cl)ccc(NC(=S)c2cscn2)c1
INCHI=InChI=1S/C15H15ClN2OS2/c1-10(2)5-6-19-14-7-11(3-4-12(14)16)18-15(20)13-8-21-9-17-13/h3-5,7-9H,6H2,1-2H3,(H,18,20)
INCHIAUX=GOUBPPJQJBSBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225791
SCANS=14308
39.025047	122.426903
41.038589	245.467834
69.06958	508.384003
91.017723	205.925934
95.084724	130.153992
98.999603	642.677673
100.95179	252.530212
127.962357	2192.284424
155.000641	142.957108
156.997986	69.85965
207.9832	100.838203
236.987717	2063.454834
269.9664	106.553604
270.956604	431.649109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225792
PEPMASS=554.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU 1777 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
INCHI=InChI=1S/C26H37N5O7/c27-12-4-3-8-18(29-23(34)17-7-5-13-28-15-17)24(35)30-19(10-11-22(32)33)25(36)31-20-9-2-1-6-16(20)14-21(31)26(37)38/h5,7,13,15-16,18-21H,1-4,6,8-12,14,27H2,(H,29,34)(H,30,35)(H,32,33)(H,37,38)
INCHIAUX=NDXIQTFRXMWLEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225792
SCANS=14309
192.099945	293.346008
303.13092	132.554657
357.163544	39.689362
367.137421	129.55188
385.147339	651.569641
554.254944	674.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225793
PEPMASS=532.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DU 1777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC(=O)c1cnccc1)C(=O)NC(CCC(=O)O)C(=O)N1C(C(=O)O)CC2CCCCC21
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299.160461	6069.133301
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363.165375	2141.678467
374.20755	183.882294
514.26709	371.30481
532.275574	1329.248779
533.262878	158.359573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225795
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=GTBKISRCRQUFNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225795
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282.138245	323.425964
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340.193542	114.557701
390.141693	208.538406
419.174957	7668.77832
419.196075	168.793411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225796
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=NIDRNVHMMDAAIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225796
SCANS=14313
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375.082214	76.945335
391.103485	4958.174805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225797
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=MTCMTKNMZCPKLX-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225797
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284.139191	4633.141602
374.186096	322.120361
376.201843	9507.169922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225799
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225799
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393.084442	133.562271
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225800
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Plinabulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1c(C=c2[nH]c(=O)c(=Cc3ccccc3)[nH]c2=O)nc[nH]1
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INCHIAUX=UNRCMCRRFYFGFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225800
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120.054749	307.738708
120.08062	359.455658
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135.0914	1212.01709
136.049805	962.270325
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137.113464	99.139206
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144.044083	202.300842
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156.079636	77.543495
161.096603	37.841679
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162.103485	1629.962769
163.096252	74.63221
164.11824	4711.769531
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166.066299	84.074669
172.040573	154.163239
173.070114	132.672333
175.062866	82.378304
181.076233	127.788895
183.090591	80.510864
192.112823	1058.593628
208.090164	122.456108
209.070267	167.398682
210.103867	965.650635
218.092728	1377.314331
220.083969	60.156693
225.112625	26.635656
236.082321	388.4953
236.116272	56.246658
238.097717	248.187134
252.102539	104.810333
253.108688	4976.616211
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254.092468	433.311371
263.093536	156.121109
264.074646	53.649109
266.164673	281.575958
281.103363	8224.009766
282.158691	82.489601
292.143188	166.629715
294.148621	555.818542
309.170837	6867.600586
310.164459	46.088638
320.141052	126.756897
322.143097	501.970459
337.165985	6036.800781
337.187958	88.600212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225802
PEPMASS=434.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alinastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C)cc3)CC2)nc2ccccc21
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INCHIAUX=NPWTVYBPSXCRPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225802
SCANS=14319
45.033554	181.942078
57.069897	1063.03125
57.073555	134.695007
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105.069046	132.430206
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242.190155	843.941895
257.164886	142.325226
432.302032	363.551697
432.325745	65.695282
434.317078	4063.300537
435.350708	37.156742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225803
PEPMASS=600.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazosentan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225803
SCANS=14320
524.107727	16.996794
528.105957	90.454323
544.147156	15.782298
557.125305	35.718029
572.130676	64.923988
572.138733	98.092209
573.131348	20.340517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225804
PEPMASS=578.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clazosentan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1Oc1c(NS(=O)(=O)c2ncc(C)cc2)nc(-c2cc(-c3n[nH]nn3)ncc2)nc1OCCO
INCHI=InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
INCHIAUX=LFWCJABOXHSRGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225804
SCANS=14321
65.037727	63.03788
67.05439	37.746208
77.038437	144.15831
91.056793	40.32703
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93.071495	51.84721
95.049042	232.945267
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108.056923	35.675404
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117.043938	21.095659
121.0261	35.588215
121.064232	64.359871
123.044044	162.170212
130.040131	10.899674
131.059799	10.600701
134.070923	25.462576
135.042984	56.869476
145.052444	109.566109
145.057739	37.204216
161.073441	35.456085
186.063232	15.121572
187.073685	18.469797
200.106857	33.019718
213.075317	33.467548
215.065231	70.838982
215.095108	23.411434
216.057983	34.100807
228.079346	22.604788
237.09552	15.684423
241.082977	799.659912
241.098206	12.337035
242.066299	30.444441
242.093826	50.048649
292.111877	35.352039
306.108063	15.184791
318.107178	58.091049
319.09549	133.022614
319.101776	15.35172
333.110748	27.333576
335.111725	29.366034
350.108917	55.479939
350.114807	113.366669
351.122955	22.673506
363.122345	46.455261
410.131714	41.626289
427.137634	37.069759
442.151337	42.658543
442.16095	168.572388
442.165436	68.491005
468.178833	23.713007
486.195374	31.45891
506.118103	28.022255
550.147461	29.02619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225805
PEPMASS=559.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL904386 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C2CCN(C(C(=O)O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C33H29F3N2O3/c34-33(35,36)26-14-10-24(11-15-26)28-8-4-5-9-29(28)31(39)37-27-16-12-22(13-17-27)23-18-20-38(21-19-23)30(32(40)41)25-6-2-1-3-7-25/h1-17,23,30H,18-21H2,(H,37,39)(H,40,41)
INCHIAUX=BRWUCTKMCKZTRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225805
SCANS=14322
42.03368	471.478424
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368.12561	6321.34082
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380.127625	41.583038
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383.137238	27.461342
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394.137756	73.433365
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405.163391	37.372265
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425.20224	77.63414
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458.171265	49.41748
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492.21521	37.139103
513.187012	38.667885
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513.2146	9457.862305
513.238403	34.56078
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539.216919	45.165157
559.196228	220.227142
559.220276	8794.850586
559.238953	66.298355
559.257629	61.12899
561.204346	46.921486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225807
PEPMASS=361.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nitrendipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=PVHUJELLJLJGLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225807
SCANS=14324
66.996529	61.0
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315.090698	541.357239
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329.101135	117.0
329.110748	474.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225808
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XZUXWKRYXZVLTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225808
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337.041565	127.356148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225809
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225809
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204.138351	254.59819
286.192932	185.857559
303.21875	1547.280029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225810
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141872-46-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O
INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225810
SCANS=14327
41.039036	59.678169
43.016674	40.896278
54.032215	50.144455
57.068714	164.616135
67.040962	85.797661
77.037964	828.763367
79.023117	46.832478
79.028702	95.623726
79.053932	332.866577
80.048454	692.584473
81.044182	83.120804
81.069077	58.19722
91.053291	49.67786
93.043686	146.726837
95.022675	83.282692
95.048256	118.960884
95.059517	24.011671
96.054939	301.690399
97.066742	58.456924
104.050049	59.122696
105.044113	104.622231
105.052155	14.345441
107.024269	236.195404
108.054558	46.313507
109.039749	151.993195
109.063187	30.816315
110.07328	27.779898
113.03466	48.82962
115.054413	484.417084
117.058174	226.619476
120.055161	92.189713
122.034088	479.099945
123.080986	54.015514
124.051453	243.222672
127.053352	78.851547
128.050232	21.201021
129.045197	472.139648
129.068924	98.561447
133.077209	28.722551
134.034515	458.852509
134.073212	28.366138
136.050812	904.95697
138.065903	240.265915
140.048615	1307.728638
148.049789	88.690872
148.088654	100.816071
151.054855	514.685608
151.059769	20.915457
152.046844	94.17775
152.118362	213.12085
153.069931	3007.700928
153.079849	63.665081
154.065201	46.431393
155.060318	78.273041
160.087006	329.088837
163.053711	683.965271
165.068466	458.476105
166.062897	1140.527344
166.077347	120.442581
167.078003	136.363403
167.087021	110.099213
168.06868	142.877274
168.089966	44.249622
176.062973	18.473568
177.059769	67.218719
177.072327	106.84848
178.064651	533.129761
178.077835	7254.473633
178.08812	184.595642
178.098221	1271.994751
179.059204	55.984627
179.072769	1235.344482
179.203613	15.953838
180.081009	9207.674805
180.093369	127.43544
181.00148	18.120724
181.075226	278.806091
181.098633	95.37571
189.679138	30.044432
190.065399	6025.350098
190.077911	90.046349
191.05632	71.474449
191.092316	42.021011
192.080475	283.22522
192.090042	30.509712
195.081589	1361.698242
195.093964	62.896606
196.10849	3847.435059
205.076935	1028.443115
205.083466	72.392578
206.084244	3854.233398
207.075165	49.053555
207.09169	35777.957031
207.108063	143.333328
207.175034	26.550817
207.216797	16.391317
207.885483	13.96652
208.07518	208.360016
208.107574	137.253036
208.118698	59.486439
208.268356	22.933535
208.295563	38.338432
208.388626	15.692887
208.474075	19.784147
208.493896	26.893728
208.688782	21.571615
209.482101	15.230308
235.09819	3787.535645
235.109955	25.504637
236.095383	90.006714
387.183899	63.977978
402.194824	166.234039
403.200623	92.300995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225811
PEPMASS=562.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)Nc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3c2cc(OC)cc3)cc1
INCHI=InChI=1S/C31H32ClN3O5/c1-5-34(6-2)19-29(36)33-23-11-13-24(14-12-23)40-30(37)18-26-20(3)35(28-16-15-25(39-4)17-27(26)28)31(38)21-7-9-22(32)10-8-21/h7-17H,5-6,18-19H2,1-4H3,(H,33,36)
INCHIAUX=FSZLSJNFHKJOOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225811
SCANS=14328
56.048347	101.753395
58.063797	5500.288086
58.547401	10.396381
59.06052	38.699249
74.096298	65.638191
84.080307	50.863346
86.006104	79.57254
86.041954	85.247139
86.051147	25.166964
86.058655	46.919674
86.070305	147.060135
86.076004	71.603745
86.085136	154.906784
86.09626	133238.5625
86.107269	2766.276123
86.181694	38.110561
86.365425	323.784973
86.371208	280.629395
86.507675	14.57912
86.565132	33.432045
86.634041	30.811651
86.643784	23.114149
86.651154	21.053461
86.656883	44.349556
86.780502	15.366023
86.827606	49.941383
86.885345	48.08429
86.899956	19.596466
86.912231	20.14665
86.921837	22.303764
86.935074	31.545048
87.085869	27.442144
87.092636	224.785507
87.182625	29.117115
87.18824	40.214241
87.330719	14.84383
87.465065	21.065651
87.777458	21.726215
138.994293	3436.256104
139.0056	189.155624
139.011932	117.198257
140.991669	855.394653
174.089859	68.026993
223.141907	47.565063
230.034607	38.474091
312.072754	61.237995
313.083527	70.503967
337.107544	54.601025
562.210693	1957.854736
563.230408	67.215065
564.185364	45.10244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225812
PEPMASS=401.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKC-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
INCHIAUX=OVSKGTONMLKNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225812
SCANS=14329
43.016003	51.586761
57.068707	146.996536
69.069862	93.132889
81.068962	22.116261
83.085327	113.158401
95.083427	36.320515
109.065865	20.519663
109.100517	100.442711
118.066284	237.788544
123.080383	21.144249
130.063431	170.822159
169.075012	465.686035
169.089691	57.857132
177.129669	25.568516
189.16478	36.556705
237.065201	267.519318
250.073257	229.417328
282.111237	58.5714
283.121948	236.614136
311.114838	129.987717
311.127014	86.701248
328.108307	84.018448
330.12149	536.013672
338.114685	54.331001
338.131714	177.369064
354.122345	3434.165527
355.118134	253.045273
356.101196	77.469704
358.103516	66.020615
358.120575	317.437561
369.098602	195.080017
384.10144	75.881348
384.121582	903.272705
386.099579	277.960144
400.118011	315.552002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225813
PEPMASS=492.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32)
INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225813
SCANS=14330
77.038704	494.374969
110.035789	149.610992
113.016899	72.515312
115.053635	1409.943481
117.055946	111.477661
123.042816	168.239792
125.015373	1027.452759
127.011749	186.818863
128.050446	269.368622
129.057541	607.674683
140.034576	77.540817
140.049438	182.758911
141.009918	10789.128906
141.026947	48.524246
142.065048	7577.92041
143.006927	1964.083984
143.042953	57.849483
143.061844	107.197708
143.072968	111060.46875
143.08728	2307.871338
143.656586	25.69515
143.762299	41.493622
143.800873	54.802292
143.811478	74.059944
143.817917	54.635204
143.841034	37.918365
143.938766	61.815044
144.056427	43.072701
144.159042	23.965559
144.648376	28.682398
153.012024	381.466827
157.003601	158.25766
160.077103	121.506378
160.087769	70.364799
167.072403	274.059937
168.080093	454.107666
169.042068	97.154335
169.090652	182.621155
180.080322	347.526764
194.096756	573.135193
195.057861	319.511505
197.085846	91.295914
206.095901	498.24231
222.090836	236.869873
234.092087	2197.947998
243.124649	98.468117
250.086044	4958.439941
251.094574	19774.871094
252.089935	173.871765
252.117737	114.829094
253.663208	34.352043
282.068237	180.874985
374.095398	86.090965
391.096069	168.256363
392.105469	5834.45166
492.159576	948.422852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225814
PEPMASS=370.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicainoprol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2
INCHI=InChI=1S/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3
INCHIAUX=AUIHHZBJBKRDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225814
SCANS=14331
56.048481	34269.28125
72.080215	15831.77832
74.059395	20130.394531
78.008568	49.697811
78.033424	51824.019531
98.149086	10.992445
124.039337	16189.916016
158.096725	16543.576172
174.142822	39.574158
188.107651	24119.550781
255.1129	8633.454102
264.170044	77.294632
281.130676	2756.085449
370.213928	21992.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225815
PEPMASS=350.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=69-53-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)
INCHIAUX=AVKUERGKIZMTKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225815
SCANS=14332
43.016396	108.0
43.969402	133.0
44.97797	312.0
49.624077	136.0
70.063583	117.0
71.049095	136.0
73.038094	86.0
79.053841	115.0
81.070488	105.0
87.025429	694.0
90.108231	35.0
91.054451	130.0
97.078346	34.0
98.058823	80.0
104.046761	117.0
106.063835	64.0
109.065872	110.0
114.03698	2670.0
114.052193	33.0
114.072327	13.0
114.159569	47.0
114.532417	11.0
115.104614	37.0
118.065506	174.0
121.06572	87.0
123.08213	87.0
137.059509	86.0
142.031601	111.0
160.014267	87.0
160.042557	2503.0
191.079895	220.0
191.205109	72.0
191.546234	85.0
351.144287	97.0
412.824066	11.0
555.610229	11.0
1062.505981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225816
PEPMASS=446.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selonsertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225816
SCANS=14333
41.03624	71.714111
43.027042	150.006836
55.052814	195.676392
63.022015	74.190331
64.017677	46.149303
65.037697	68.35099
67.028259	122.689682
67.040756	445.233795
80.049049	970.211975
81.056595	2614.251709
81.067177	46.117672
82.057045	93.537498
90.033707	153.935974
91.029266	89.920364
92.047516	62.201008
93.04351	47.444138
94.028969	88.761871
103.028488	126.346512
107.029411	185.067215
107.060631	251.156693
108.036598	71.614342
108.043953	198.985306
109.04351	126.287613
115.053429	67.303055
117.044243	141.763184
117.057373	56.336857
118.040138	539.066467
123.063019	44.515862
124.055351	52.361034
128.05098	77.811935
129.044083	103.670868
131.057312	56.725983
133.041641	58.23362
133.062073	62.215542
134.039841	74.937607
135.048325	136.316162
135.054932	156.262238
136.055283	265.53302
141.071106	80.137642
145.051041	13920.844727
145.065353	140.794205
146.044876	102.949013
146.062119	76.342453
147.04686	58.44957
148.056442	1322.579346
148.063721	52.564163
149.06456	73.139633
154.062988	60.598534
159.067474	73.08123
160.057495	69.684509
161.077347	80.31382
162.035583	255.620209
162.077957	473.601105
163.061508	3962.390381
163.073746	55.749817
167.070694	90.856873
168.081009	293.489563
172.05571	92.800369
173.064011	239.472458
174.058762	199.574982
175.065765	52.020874
175.082428	71.72818
177.079636	76.181679
179.059494	56.016514
185.084122	77.509239
186.058212	113.132645
186.074997	66.694748
187.066193	181.539688
187.077148	54.149822
188.05484	162.134644
188.08844	159.961029
189.082764	142.639984
190.10463	53.342674
195.088196	61.914963
195.094543	91.136726
200.073792	237.706482
213.086517	43.81134
214.091354	622.678284
215.098038	2266.180176
217.114014	2590.14502
221.068268	51.148178
226.103302	57.572903
226.110413	126.931793
230.122726	45.460743
242.109299	177.532227
243.093597	4144.116699
243.112549	79.581505
247.071609	48.743271
248.083984	174.339828
276.09079	85.172401
278.086304	55.03318
303.099121	85.665352
323.103912	68.970024
328.129486	84.213692
328.136566	83.470619
329.134521	102.991402
329.142487	60.779709
341.128571	60.3521
356.125092	54.52882
356.152893	779.948914
358.14502	72.331955
362.141022	251.25238
367.128906	51.060322
376.133911	78.284378
376.15152	160.031982
376.159851	56.26091
377.157471	63.671604
384.157532	7213.780273
384.182434	46.459267
386.153168	5257.23877
404.087677	50.153233
404.131744	50.528488
404.140594	178.881775
404.164124	44766.085938
404.187531	445.844818
405.3479	43.311241
405.581177	48.729652
406.153198	68.298592
426.204407	135.770294
446.21048	978.770813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225817
PEPMASS=351.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C18H21F3N4/c1-13(2)24-8-10-25(11-9-24)16-12-15(14-6-4-3-5-7-14)17(23-22-16)18(19,20)21/h3-7,12-13H,8-11H2,1-2H3
INCHIAUX=YWHNDKKLNBMPOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225817
SCANS=14334
39.020741	358.857971
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188.042328	97.046928
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266.090668	61643.261719
266.110016	705.827942
292.07428	81.66497
292.106293	26513.710938
292.124695	189.037445
293.12616	116.052261
294.121185	343.058838
306.109344	134.906677
307.117828	260.676178
308.128204	109.098114
309.132996	3129.013184
349.1633	232.023987
350.170807	82.15728
351.17981	4325.669922
351.202911	177.691284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225818
PEPMASS=327.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aceprometazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C
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INCHIAUX=XLOQNFNTQIRSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225818
SCANS=14335
42.031948	589.331116
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191.0383	44.842022
196.021622	63.042454
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204.048843	235.146332
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207.10434	111.080666
212.052948	116.374359
224.055069	483.860321
239.077148	3703.351562
239.092865	19.74995
240.032654	59.208767
240.048355	13783.545898
240.085144	479.178833
241.069244	47.462334
250.124283	54.151222
264.084625	60.861286
267.070068	125.911438
282.081512	57.174454
282.095062	1351.846069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225819
PEPMASS=346.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spirendolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O
INCHI=InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3
INCHIAUX=YLBMSIZZTJEEIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225819
SCANS=14336
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290.195984	98.131111
291.169281	178.915176
346.233978	127.533554
346.243073	158.424377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225820
PEPMASS=303.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=382-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3
INCHIAUX=WSCUHXPGYUMQEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225820
SCANS=14337
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285.185638	656.032898
303.186676	18.85409
303.194366	188.499634
303.19931	104.877335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225821
PEPMASS=337.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3
INCHIAUX=ARPRLCXPAGXBRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225821
SCANS=14338
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236.071533	124.06356
236.887817	12.005462
238.049774	97.314384
243.105484	355.711731
244.107666	399.886658
244.11319	108.498184
248.052185	50.761848
249.060516	801.826721
250.07724	42.789242
258.128357	530.498901
259.125885	56.011364
276.091888	34.78458
292.057831	66.888985
292.078857	79.151627
292.097382	62.355377
292.116272	41045.359375
292.135956	317.908936
292.611908	16.731623
292.62265	16.593569
293.108948	146.712967
293.363739	31.91847
293.435944	15.719043
293.728516	10.446137
293.741211	24.308678
294.102142	46.377659
294.11322	556.307556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225822
PEPMASS=307.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXANDROLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3
INCHIAUX=QSLJIVKCVHQPLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225822
SCANS=14339
39.020393	46.018265
41.037201	132.579666
43.015976	149.581329
55.052853	588.583496
59.048313	27.551481
65.037415	84.091385
67.053291	796.582825
69.06929	150.288696
71.048965	139.090286
77.037834	538.828064
79.054039	1049.931152
81.069077	1141.761108
83.08606	107.616554
85.064049	27.297945
91.05378	1157.244263
93.069244	2554.950439
95.085167	1203.027954
95.092506	87.729279
97.063751	202.151016
103.053337	28.866488
105.069527	1141.651489
107.085381	1469.074585
107.093513	47.776451
109.065353	53.675373
109.101021	442.787506
111.081673	107.297157
115.054337	48.389763
117.070549	157.020081
119.085556	997.141479
121.067116	46.167183
121.101303	1076.233643
123.115753	158.046738
125.096451	33.342316
128.060898	46.481831
131.085663	507.268768
133.101242	469.971313
135.080307	85.220985
135.116608	497.710083
142.0784	37.885517
143.085739	178.004959
145.101471	184.353363
147.116699	397.987671
149.132294	253.723877
153.091232	85.164268
155.085571	43.096741
157.101746	275.070801
159.116714	211.729645
161.132355	76.637321
163.11203	63.530964
163.146881	31.282381
165.091064	58.210133
170.111084	30.812473
171.114914	93.14492
173.132355	185.147202
175.147705	104.460609
179.104874	39.468502
182.12532	18.47846
183.116928	53.005066
185.131058	120.529861
187.148788	177.168457
189.163528	121.294876
189.172043	41.558083
193.121841	73.454155
197.136871	51.450432
201.164124	77.904869
202.132507	26.980236
211.149155	34.189522
213.164536	197.421829
215.144119	95.253983
219.13916	36.540211
219.171524	31.561584
225.160858	30.777437
227.178665	51.092625
229.194489	265.635681
231.173904	45.35471
243.213715	61.275299
247.211441	36.657581
253.193008	80.810493
253.196884	122.03009
271.206146	214.360474
289.213135	18.644205
289.218567	126.664452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225823
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129184-48-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1
INCHI=InChI=1S/C23H34N2OS2/c1-18(2)20-14-13-19(22(26)21-12-11-17-27-21)23(24-20)28-16-10-8-6-5-7-9-15-25(3)4/h11-14,17-18H,5-10,15-16H2,1-4H3
INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225823
SCANS=14340
39.020573	787.997192
41.036556	1493.444336
42.031525	628.09375
43.052422	427.779541
44.04686	582.271301
46.063286	5559.371094
55.052929	5512.104004
56.04792	420.721283
57.068813	201.529144
58.063755	19109.193359
59.061077	114.421669
59.070808	141.066391
67.053368	1747.278564
69.069328	9380.714844
69.080246	82.908928
70.063866	243.908936
71.083221	97.157547
71.390182	20.09927
72.079636	975.02356
79.053833	580.474731
81.070122	608.738586
83.083893	196.017288
84.080406	1739.260254
84.090172	82.099266
91.053673	2491.951904
93.06913	903.226685
96.080292	295.21582
97.01004	4255.108887
98.096146	298.257721
103.053574	225.033691
106.065781	236.621109
108.080528	2844.114746
109.101112	452.392456
110.005966	1476.505493
110.01545	98.388878
110.989983	1068.769775
116.050079	668.44342
118.065056	3126.15625
118.072327	92.892532
120.081131	1417.068726
121.064079	449.142944
124.022118	636.385132
125.041161	2658.621094
128.143448	68.265015
135.025269	554.020935
136.021698	207.174835
137.029129	1193.942871
137.041611	774.296448
139.021454	87.363396
140.140762	106.099266
142.079422	65.545532
142.159241	3270.310303
146.059753	117.570129
152.052734	3607.73584
152.149582	140.496353
154.068573	92.330597
154.159225	796.273071
156.174881	14475.169922
165.015625	68.206734
166.068146	556.647522
178.069077	120.305115
180.035309	344.092865
180.047592	71952.710938
180.062866	538.874634
180.911697	12.231331
182.04361	1850.640381
182.063477	3141.519043
182.082748	94.314201
182.151367	52.744076
188.099655	44.949917
194.064194	3298.645264
215.075256	93.347
232.078506	365.60849
233.081192	152.587418
247.011581	267.988647
262.036072	1941.497559
264.032196	103.752274
264.051117	6468.88623
278.065674	2608.534668
280.064301	195.993866
290.157288	2609.216553
307.220093	227.331497
307.231323	78.024597
335.214752	6310.873047
335.256531	80.372482
374.16156	5237.796875
417.201508	1032.036255
418.394562	28.107468
419.21991	93868.796875
419.244354	2903.255615
420.77356	36.045307
422.429626	27.206738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225824
PEPMASS=580.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL203867 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)24-23(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3
INCHIAUX=XBFMATCYYBERSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225824
SCANS=14341
42.032196	142.008102
58.063946	611.653381
84.080238	698.71759
135.080063	57.255543
213.11171	77.515404
225.112534	324.501678
227.130386	87.38282
228.115448	414.646973
239.127594	256.053986
255.062271	367.490387
282.174805	103.836967
296.18634	62.175789
338.097382	78.116203
523.172729	115.991737
523.193298	10306.160156
523.214844	118.784607
523.246704	65.849159
524.386597	30.837658
525.525818	17.46595
537.212402	50.052261
538.213928	62.319305
551.224609	191.770142
578.237305	64.49968
580.250427	5915.188965
580.273682	118.514473
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225825
PEPMASS=314.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=191219-80-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc1)c(-c1cc(Cl)ccc1)nc(=O)n2CC
INCHI=InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3
INCHIAUX=MNHXYNNKDDXKNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225825
SCANS=14342
51.021545	123.175781
55.053913	88.74527
56.048508	587.240784
66.03334	75.214363
77.038147	1443.567993
78.033188	269.623474
79.053932	1544.592529
83.087524	59.697803
91.041298	112.486092
94.066345	216.132645
101.061508	58.638607
104.04937	3582.336914
106.053001	107.672562
106.064369	789.816895
109.100502	164.880646
110.999245	577.940491
121.065125	70.282539
121.076218	443.618652
121.102005	67.057549
125.016823	65.148155
131.060425	1276.126343
134.048859	189.61232
138.010498	1780.680298
138.994705	624.554199
140.008636	208.547668
149.070908	521.057922
153.056961	82.602287
153.070297	206.259338
165.070908	109.167709
166.071793	105.14502
167.071243	187.91597
174.065506	1024.81189
179.058594	71.341133
180.066803	139.661469
180.082077	220.914902
181.088943	96.320732
190.06163	105.024788
192.069427	233.737396
193.074966	707.126038
200.027054	75.56778
206.084564	124.743622
207.093475	220.398483
208.098343	97.051826
211.083267	160.535126
216.059021	30.269369
222.102341	110.259567
226.030075	22.236547
227.037308	232.710922
227.048569	126.73172
228.045547	1390.872681
231.034424	142.439148
233.091537	201.486389
235.07045	60.759037
241.049896	80.343254
242.049194	36.39677
243.067505	1453.6604
268.063965	768.984131
270.043823	475.448639
270.065277	77.88694
271.034027	78.396301
271.0513	1871.731689
285.06665	68.892578
286.049286	57.629444
286.074402	66360.296875
286.094971	710.086121
287.562195	19.420122
287.887756	17.522409
288.046448	68.770622
288.082367	246.86525
299.082581	48.606438
314.105804	19587.328125
314.129272	25.972736
314.623138	15.113925
315.120605	153.144012
315.144318	37.016533
315.387909	19.769371
315.584991	51.506344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225826
PEPMASS=339.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=idebenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
INCHI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225826
SCANS=14343
41.036705	1164.069092
46.582954	108.258026
53.037018	699.686646
55.015461	247.013458
55.049656	97.17836
55.05283	2638.846191
65.037613	278.164307
67.016182	160.385666
67.053108	1994.873657
68.996727	330.476471
69.032578	777.688538
69.069084	1163.716309
71.047958	20.033136
76.971802	77.534996
77.037781	2227.807129
79.053398	2565.051025
80.069527	66.277695
81.069191	2014.672852
83.012238	383.168884
83.048737	1236.856323
83.084435	336.564301
90.047112	97.56739
91.053802	2889.830566
93.069504	1312.611816
94.040642	690.79895
95.085228	1202.185913
96.056335	163.851761
104.062233	188.964096
105.069176	1125.543823
107.049126	1371.819458
109.101997	245.777924
111.043991	4813.222168
115.05497	441.880707
117.070381	391.930054
119.048859	626.871155
119.085266	285.221558
121.028503	408.533752
121.064621	2088.221191
123.043762	445.516998
123.080551	2712.434082
124.05088	1496.635498
127.077797	481.947937
127.110001	181.278641
128.061386	438.45105
129.056091	126.935173
131.04892	435.987915
133.06572	722.92804
133.100555	74.651192
135.044281	676.7547
135.081909	583.43396
136.051956	3845.005371
139.038773	1675.590454
139.075806	600.665588
142.077042	96.608101
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145.06398	550.711975
147.044662	855.086121
149.058701	954.462463
150.032455	204.304642
151.07547	3263.304688
152.045898	612.324585
153.062897	103.880104
154.062424	7739.195801
154.079987	109.918411
156.039932	62.437378
159.043213	153.559677
159.08046	488.617706
161.057648	355.0177
161.095367	575.45166
163.075409	570.056824
164.045883	1096.849854
167.033798	312.469055
167.071655	619.141296
167.086121	76.145866
169.085327	3342.409668
173.060745	325.967529
173.096069	337.861176
175.039017	248.661346
175.074631	22.503302
176.081665	353.778839
177.054474	1777.674683
179.035019	147.127655
181.047775	113.953369
181.085159	1774.296631
182.057358	3947.960693
187.07515	162.228012
187.14798	97.430565
189.054718	178.945862
191.070343	1441.092163
197.080811	21338.216797
201.089935	195.138672
205.086914	223.382858
205.156693	76.983788
207.06398	236.446243
207.101395	513.752747
211.091629	202.049759
219.09964	192.12027
229.157379	217.198746
231.168961	81.086205
237.112213	75.335899
261.152008	132.975143
261.18457	768.734924
289.180023	1543.343506
304.187469	69.69902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225828
PEPMASS=467.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162722 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1
INCHI=InChI=1S/C20H23FN4O6S/c1-3-31-20(26)14-10-12-24(13-11-14)19-17(25(27)28)8-9-18(22-19)23(2)32(29,30)16-6-4-15(21)5-7-16/h4-9,14H,3,10-13H2,1-2H3
INCHIAUX=ODKJECHAMYSAQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225828
SCANS=14345
54.032608	207.0
55.052994	319.0
57.043465	112.0
66.031967	121.0
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111.734283	110.0
113.039665	113.0
113.061371	149.0
115.07576	196.0
118.0382	107.0
120.055801	642.0
121.074524	126.0
122.070137	1277.57605
123.035278	617.0
124.05658	334.0
129.056046	147.0
131.060638	125.0
134.038742	69.0
134.058746	123.0
134.070343	189.0
135.079727	214.0
135.093643	115.0
136.052261	408.944458
137.082855	1102.591797
144.456451	113.0
147.066742	460.0
147.079544	302.928558
148.049759	240.0
148.072937	1523.419678
149.082031	1722.317749
150.067261	110.0
152.069397	863.0
154.675461	136.0
155.105499	126.0
158.071198	68.0
158.989731	484.0
160.070267	135.0
160.075226	191.0
161.08139	1117.0
161.094879	107.0
162.09108	1900.964233
163.060867	344.0
163.088455	164.0
164.069	516.0
171.075134	182.0
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248.142639	226.050003
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277.140869	233.674072
289.132294	312.781738
290.135742	948.941833
290.1474	171.058197
291.14563	1841.928223
291.155029	176.323578
291.16217	120.291595
293.066101	115.0
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307.065796	1820.0
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322.124115	88.0
330.082397	109.0
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335.060364	121.0
336.093262	124.0
339.056488	3115.60376
346.100372	72.0
359.098724	200.0
365.068054	120.0
367.154755	128.0
377.108154	1378.795166
386.089386	129.0
393.104736	818.071716
403.083069	132.0
421.095154	891.100769
421.117065	204.0
422.092072	285.0
431.115845	96.0
433.134613	1594.489868
449.126099	557.569031
467.141785	635.0
1184.725586	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225829
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alniditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1
INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225829
SCANS=14346
42.032284	305.622437
44.048256	244.425995
56.048729	81.235001
58.064693	148.533829
70.064003	919.430054
79.056824	81.104492
83.069321	44.130951
85.075775	92.127464
91.053528	185.784668
100.086632	436.411743
107.052353	172.65126
112.086693	1115.342773
117.07196	76.863037
140.103119	74.956673
140.118454	4143.432617
140.128448	48.743713
145.064117	60.052223
147.08107	136.861404
176.105408	21.53112
197.176193	130.881302
303.217285	857.984009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225830
PEPMASS=370.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicainoprol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2
INCHI=InChI=1S/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3
INCHIAUX=AUIHHZBJBKRDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225830
SCANS=14347
38.01289	61.929485
39.020573	273.278015
41.037151	465.59259
42.031651	62.225662
43.052681	723.065125
44.048187	297.504059
50.013901	138.393845
51.02177	759.311768
56.048439	13364.360352
56.0569	126.535461
57.031712	186.431213
58.064301	1119.880493
71.084549	78.258881
72.04348	340.949402
72.080223	6935.77002
72.089485	122.013107
74.059486	9259.834961
74.067009	58.460907
78.033318	21845.0
78.044151	304.827118
79.053841	78.677666
80.049255	958.908936
82.065231	67.497826
84.08223	104.500496
91.054054	197.634613
93.056358	77.062805
94.064156	96.641632
96.043907	79.9869
98.096252	6964.824707
100.11174	1691.98938
103.05397	533.086365
105.069412	462.88092
106.028557	36504.0
106.039406	196.638016
107.025063	308.244843
107.047363	75.863449
107.059662	70.139069
108.044464	1250.953613
108.050674	60.717342
114.091797	500.477264
115.05323	347.167572
116.10672	28417.283203
116.119492	138.777954
116.127563	33.807095
116.694481	32.107643
116.826073	26.051847
117.057808	826.293152
117.069611	92.781349
117.102379	232.857529
119.086525	43.591648
120.043457	81.846718
120.081688	129.817154
122.060966	1131.460571
122.072914	60.802189
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124.039055	7022.436035
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131.04863	799.820557
131.08078	38.762894
132.038101	30.375782
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132.080795	2020.383057
132.092606	34.220989
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133.079773	76.56295
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143.085846	41.721138
145.065292	65.145523
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148.087677	121.300285
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150.082321	97.564651
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158.09642	6818.214844
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160.0755	2864.928955
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162.091629	439.082672
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170.095978	790.305481
172.074692	74.414246
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174.079971	72.333763
176.106018	361.319702
179.081818	1629.743286
186.090607	495.088593
188.106628	9035.089844
188.128342	54.812489
188.992783	28.538576
189.100555	115.379883
191.093796	72.204185
192.102386	477.124268
204.102295	76.70385
205.105881	131.57811
205.112122	35.564186
209.069138	51.904652
221.128754	1366.709717
226.104965	51.138435
237.102036	202.197189
245.163422	95.148178
246.162857	36.126797
246.172714	38.920475
249.102386	53.897263
250.110992	29.083292
251.116364	90.077347
252.121841	36.870831
254.105667	141.963593
255.11319	2961.766113
255.131577	81.578369
256.11142	94.634514
263.119934	121.297546
263.175171	905.298767
265.13269	89.694077
267.111023	138.932358
268.114532	97.171211
275.120972	109.537651
281.117157	109.233322
281.128174	1176.318848
282.121216	74.331711
292.142426	42.304161
293.128387	2153.281738
293.149963	66.553406
310.155579	647.736572
311.133301	79.892387
311.140472	222.72998
328.164948	1725.912109
334.190857	169.056152
352.202179	779.410339
353.192841	116.703072
370.212494	8650.927734
372.05481	27.045538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225831
PEPMASS=446.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selonsertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225831
SCANS=14348
43.02832	46.305199
53.038261	95.019157
67.041847	74.890533
80.048958	531.440552
81.05722	1425.52356
90.033379	46.455429
91.028214	103.157768
101.038177	37.817169
107.029282	120.877357
107.060402	169.617737
108.04837	38.083881
117.044121	47.184704
118.040947	153.53685
124.055557	46.48196
126.054085	59.355129
131.060928	23.655449
134.038956	58.638958
135.046341	131.558533
135.055023	86.768707
141.068756	39.593914
145.050629	6171.852539
145.056763	18.239292
145.061188	144.143997
146.047333	25.925173
146.059509	34.935135
147.067444	34.972996
148.055298	356.734161
148.070572	29.649611
156.066864	63.372456
159.06218	14.258031
162.034744	67.485245
162.076126	196.017609
163.061401	1523.926147
167.074234	37.50135
168.079208	169.403564
173.063782	67.009102
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188.056091	82.548454
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199.078003	48.037422
200.073105	116.81723
214.088959	138.14743
215.097595	774.359802
215.88031	35.647633
216.106384	138.396255
217.108215	117.873772
217.114532	1126.614868
221.069031	26.782818
226.112015	68.610359
242.109039	139.129379
242.115067	45.894638
243.092209	1633.652466
244.092484	49.959965
248.078812	46.345104
276.089539	146.568039
303.098053	67.812386
319.112701	53.129143
328.127563	73.169312
342.134308	41.301731
343.122528	52.115673
356.138611	62.108742
356.149139	202.880142
362.137146	111.572662
376.128937	76.776291
376.15863	100.770813
384.157501	3139.372314
386.133881	33.632614
386.15332	2096.404297
386.871155	12.504992
403.985931	37.471737
404.086212	25.010595
404.120239	30.145126
404.163239	17055.763672
404.185638	137.978668
404.202362	17.656147
405.149292	108.17083
405.708923	25.151047
405.773895	11.734594
426.207764	95.008934
428.192352	26.592718
446.19278	14.101623
446.210968	321.557556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225832
PEPMASS=351.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C18H21F3N4/c1-13(2)24-8-10-25(11-9-24)16-12-15(14-6-4-3-5-7-14)17(23-22-16)18(19,20)21/h3-7,12-13H,8-11H2,1-2H3
INCHIAUX=YWHNDKKLNBMPOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225832
SCANS=14349
39.021183	194.905991
41.037022	464.820862
42.032455	281.970978
43.052692	536.645813
44.048038	2102.771973
50.014294	70.198669
53.036747	83.899002
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80.048981	105.823715
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85.073921	62.885365
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127.034592	159.179153
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127.124207	66.065475
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128.058304	96.751953
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182.083511	77.978416
183.040482	181.962997
185.047012	167.94577
190.046295	84.196434
191.065491	92.78553
192.062378	140.479156
196.085037	87.574028
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198.046219	102.422256
198.053146	268.463135
198.071671	142.523621
199.068893	82.517174
200.061707	229.953552
203.042557	158.877106
205.056015	104.763779
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224.068481	92.748787
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239.076538	89.373154
240.075943	250.085556
246.085907	63.83923
251.079239	71.813202
264.073517	281.372528
266.090118	44692.363281
266.108459	357.564819
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306.10611	74.209084
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308.135895	67.848442
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349.162537	152.300995
350.168884	79.489754
351.179596	3169.26001
351.192291	119.120003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225833
PEPMASS=327.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aceprometazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C
INCHI=InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3
INCHIAUX=XLOQNFNTQIRSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225833
SCANS=14350
42.031887	276.75943
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105.069908	429.374847
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224.05307	470.817993
225.023071	143.762192
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240.047699	10181.0
240.073502	63.337856
240.093704	14.000072
241.041534	46.473751
249.112808	87.79335
250.121872	79.100098
252.049301	44.543514
267.072449	197.01268
268.071167	74.683846
282.093933	1726.372192
283.093933	81.275894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225834
PEPMASS=346.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spirendolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O
INCHI=InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3
INCHIAUX=YLBMSIZZTJEEIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225834
SCANS=14351
39.021351	394.606995
41.037125	538.65155
44.048325	74.948486
55.016434	183.906113
55.052799	253.27124
56.048412	4405.549316
56.054913	55.149139
56.868969	19.88825
57.033104	131.914764
57.068851	5377.817871
57.076332	57.179165
58.063469	92.562759
67.053726	1987.866699
69.070175	163.73793
74.059547	3251.554932
74.065704	29.437693
77.039101	138.101547
79.053154	127.798325
81.069702	210.547623
85.06459	199.613022
89.039497	123.597733
91.053909	1011.878967
93.069672	189.982712
95.048279	60.670536
95.08474	574.370178
105.069649	420.894623
107.048889	676.312622
107.087303	56.327278
109.101807	54.707527
115.054558	221.493042
117.03389	385.565948
117.070053	481.056519
119.049217	730.336182
119.05722	124.720963
119.086197	43.547806
121.064949	691.43396
127.054993	132.449951
129.069473	501.424683
131.048523	549.421326
131.085297	126.073441
133.064911	1046.000977
134.059464	466.555511
135.042877	55.097408
135.080597	180.334747
141.069992	179.661224
143.049774	48.430859
143.086273	81.873734
144.055176	116.409309
145.064682	3979.400635
147.080475	780.593262
147.089401	28.594797
153.069199	89.556084
155.059128	17.149614
155.085236	251.808441
157.065506	424.695251
159.042816	126.044556
159.0811	715.697693
159.091736	43.214916
161.060944	85.310493
161.097992	109.696777
162.091385	1291.954834
163.075165	1141.64563
165.071503	64.489815
166.076416	195.623001
168.100189	77.42704
169.064301	168.240524
171.079559	344.123474
173.059052	121.709152
173.09671	115.487518
175.073914	150.857895
179.08606	179.755203
180.103119	99.561287
181.065964	64.701355
181.103943	173.966507
183.080109	336.052521
185.095612	359.298828
187.075562	228.362839
195.080444	88.375923
196.087082	190.403992
197.130997	38.083931
199.073853	81.916649
199.111359	380.621979
201.128448	999.193176
201.134506	11.245017
208.122849	35.065769
211.112106	206.271347
213.089478	259.687073
213.1259	117.031143
215.144119	165.097839
217.121902	621.042847
225.12796	422.203247
227.142776	2092.12915
227.159576	50.135807
229.122681	333.539734
237.129807	141.021378
240.112457	46.869724
243.137817	6894.40332
243.242584	12.761968
244.006714	27.390289
255.128998	18.048651
255.137802	6635.949707
256.023438	22.192364
257.153076	57.002018
262.180695	251.356461
272.165161	972.05542
273.146271	98.022499
290.175018	12011.90332
290.193268	93.321747
291.249176	10.163409
346.234436	195.438705
346.243622	121.989182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225835
PEPMASS=337.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3
INCHIAUX=ARPRLCXPAGXBRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225835
SCANS=14352
42.032219	55.343391
44.04813	1352.204956
46.063866	42.512161
53.038475	70.331047
55.053356	1330.519165
58.063942	165.911148
70.064735	725.79718
84.080002	692.683411
85.088188	3974.109131
85.098915	71.757774
100.10038	22.391769
100.111656	12266.62793
100.122536	51.186153
176.064957	31.621815
177.070374	59.53326
203.072311	152.483444
204.080933	1235.973633
204.09462	59.350327
205.088348	18.076401
216.080261	139.779846
218.102615	55.435009
222.090393	47.512188
230.093964	54.012646
235.04628	16.24864
236.042816	98.031219
236.052841	7608.049805
236.063889	14.62211
236.072235	64.781441
236.811234	21.268608
237.054214	335.351776
238.049057	91.165443
238.053177	36.885586
238.085556	34.04121
243.1064	138.408539
244.110825	271.358734
248.055054	73.678802
249.059265	324.06192
249.06488	30.548058
250.068024	203.815369
258.127899	582.802002
259.138702	54.525681
263.075806	41.853657
276.083893	59.494698
292.026001	39.13158
292.046417	11.053495
292.079987	20.355518
292.115173	21234.298828
292.133484	66.639076
292.138428	21.020718
292.161224	12.111403
293.136932	105.319283
293.211823	15.998487
294.109314	172.524689
294.114288	190.539963
294.423309	14.82762
294.789246	12.223541
295.016479	10.70238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225836
PEPMASS=562.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161119 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CC(=O)Nc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3c2cc(OC)cc3)cc1
INCHI=InChI=1S/C31H32ClN3O5/c1-5-34(6-2)19-29(36)33-23-11-13-24(14-12-23)40-30(37)18-26-20(3)35(28-16-15-25(39-4)17-27(26)28)31(38)21-7-9-22(32)10-8-21/h7-17H,5-6,18-19H2,1-4H3,(H,33,36)
INCHIAUX=FSZLSJNFHKJOOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225836
SCANS=14353
58.064064	210.069702
86.096054	4107.441406
86.107681	54.506969
138.993866	131.300018
139.005875	60.442413
140.993149	37.003738
562.212646	60.117142
564.204834	58.271229
566.237	32.900131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225837
PEPMASS=580.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL203867 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)24-23(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3
INCHIAUX=XBFMATCYYBERSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225837
SCANS=14354
33.449673	160.0
42.032024	240.0
58.063915	129.0
84.081665	222.0
86.097473	112.0
225.096436	69.0
225.112564	236.0
228.109512	234.0
239.124237	139.0
239.130249	140.0
242.13031	126.0
255.04808	81.0
255.060608	71.0
257.171967	89.0
296.083008	89.0
297.186676	73.0
321.059998	79.0
353.199188	54.0
523.194031	3030.328857
524.060303	22.0
524.078308	21.0
525.229492	36.0
541.646973	72.0
549.200806	96.0
551.225586	38.0
580.250854	1415.516724
582.677063	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225838
PEPMASS=401.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKC-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
INCHIAUX=OVSKGTONMLKNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225838
SCANS=14355
69.069069	137.319031
118.065857	106.89006
131.074524	107.656853
169.074722	155.394058
283.12149	147.790909
330.130859	213.613937
338.102905	119.324364
354.123718	1050.716919
385.119965	55.227879
401.123596	235.748001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225839
PEPMASS=279.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomifylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3
INCHIAUX=XBEDAMVJWVPVDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225839
SCANS=14356
43.016251	1777.43457
69.044647	377.714874
99.080353	1308.462769
124.050423	496.699432
181.072144	854.616272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225840
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141872-46-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O
INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225840
SCANS=14357
153.071289	29.477724
174.10173	25.343222
178.076569	77.355293
207.093307	40.875629
218.090866	22.324011
294.102692	45.534477
307.097473	38.134853
351.175781	27.210508
408.191467	39.473587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225841
PEPMASS=430.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141872-46-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O
INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225841
SCANS=14358
43.016605	53.409576
51.021233	15.544291
55.053104	65.017006
57.068653	47.25024
68.045555	36.130898
77.03759	582.556763
79.053719	134.917542
80.049141	680.330811
80.056068	69.758263
91.052826	78.455917
93.043861	76.444412
95.049164	14.097812
96.05542	83.193932
105.045242	226.898468
106.063759	15.644794
107.023392	221.245255
115.054977	249.14801
122.033463	386.608704
122.073997	133.186386
124.050514	132.264404
128.05014	23.178385
129.044373	350.322968
129.068222	127.204926
134.034973	315.54425
136.050385	796.845459
138.06424	81.197395
140.049561	750.860229
148.050415	52.270748
151.054871	310.193573
152.118271	79.363358
153.069626	2686.271484
155.062057	43.401737
160.088516	138.22641
163.05423	545.854492
165.070343	487.174072
166.05661	36.828209
166.061615	708.23999
166.072876	11.872048
167.08609	210.146271
168.075195	54.208981
178.06517	625.800659
178.077713	6660.377441
178.097626	675.893066
179.0746	1392.664062
179.786255	12.713481
180.06694	39.217937
180.080917	6930.87793
180.090729	443.672729
181.077393	43.436172
190.065216	4106.986328
190.081909	15.369063
191.059525	77.921417
191.083633	13.962254
192.080521	613.542847
195.080627	960.876404
196.098724	49.954193
196.107788	2919.404541
196.119156	203.569809
205.074677	1098.018311
205.08667	79.993263
206.083603	3582.255371
206.094894	155.530167
206.690414	47.229343
207.080841	36.527573
207.091507	27067.162109
207.10318	289.085114
207.119888	10.857718
208.075775	216.33638
208.109421	20.984272
208.212418	16.365625
208.236755	13.73826
208.615707	22.047865
211.07515	74.844734
235.097626	2511.324219
281.167511	46.36919
387.180145	98.695724
387.18573	65.173965
402.19162	205.37059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225842
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=382-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O
INCHI=InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3
INCHIAUX=WSCUHXPGYUMQEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225842
SCANS=14359
41.037685	68.977219
55.016491	248.465393
55.053181	234.112915
65.03817	55.145763
67.052307	155.072235
69.034256	92.132195
69.069794	186.71814
77.038261	271.905273
79.053902	810.621887
83.048592	386.386932
91.053749	874.791748
93.069168	703.639282
95.048279	124.354996
95.085632	288.959137
97.064812	1061.266724
105.069275	529.467651
105.080376	74.173096
107.04734	108.402893
107.085426	398.667694
109.064095	428.373871
109.101112	127.75602
111.080238	99.502609
117.069725	475.860718
119.080795	83.51049
119.085495	414.458038
121.064842	731.2146
123.079796	693.146484
128.063126	132.032883
130.077072	206.324448
133.100174	142.606659
135.08049	159.343353
142.07814	184.289795
145.100784	620.171021
145.109497	63.864437
147.081604	130.611588
147.116882	76.514572
157.099808	18.029968
159.079575	93.085136
159.117325	83.090813
161.096283	131.047623
163.11116	321.209778
167.085129	68.464134
169.099625	129.319809
171.078979	40.910954
171.117249	103.108597
173.096436	44.60223
175.111771	101.95723
177.127472	116.886452
181.102554	52.365192
185.132309	106.598312
187.111496	62.246624
197.097137	32.508514
199.111938	88.099586
199.14827	86.588226
207.115662	48.705471
209.134155	214.78157
211.151184	72.635529
225.164062	78.524338
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239.142807	87.785461
243.174149	94.228088
252.147568	69.030693
267.175354	435.961639
285.18396	159.622543
303.195648	59.345558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225843
PEPMASS=307.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXANDROLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
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INCHIAUX=QSLJIVKCVHQPLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225843
SCANS=14360
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193.11972	97.355797
195.138168	21.193785
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213.16449	215.031555
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219.172699	26.450195
219.179565	43.977657
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229.195206	285.454834
231.173965	39.908524
253.19635	50.795124
271.207306	165.393448
289.217377	68.704887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225844
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129184-48-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1
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INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225844
SCANS=14361
41.036423	641.691223
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108.080795	969.746704
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137.042252	289.229675
142.158432	1078.619019
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152.052368	1432.763916
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188.148117	195.764328
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290.159393	828.379211
335.214874	2020.704346
337.195923	95.930405
374.160461	2004.52417
374.182434	100.711853
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419.170685	82.689987
419.200256	175.615372
419.219147	25873.371094
420.486725	28.722832
422.450378	24.277168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225845
PEPMASS=314.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=191219-80-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(cc1)c(-c1cc(Cl)ccc1)nc(=O)n2CC
INCHI=InChI=1S/C17H16ClN3O/c1-3-13-8-9-14-15(11-6-5-7-12(18)10-11)20-17(22)21(4-2)16(14)19-13/h5-10H,3-4H2,1-2H3
INCHIAUX=MNHXYNNKDDXKNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225845
SCANS=14362
53.037861	96.322098
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288.273193	17.455393
314.105164	13471.426758
314.124603	116.508354
314.135742	40.453796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225846
PEPMASS=339.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=idebenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
INCHI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225846
SCANS=14363
39.021263	419.208038
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225847
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225847
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291.158051	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225848
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1
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INCHIAUX=ODKJECHAMYSAQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225848
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227.093124	206.072601
232.108414	104.474998
233.101334	536.485535
243.087067	205.43425
243.101181	71.794159
245.103226	2072.17627
246.112732	428.553864
246.122543	126.212593
250.119446	213.502945
250.156219	82.228851
262.105591	507.62149
262.140259	114.568192
262.154999	674.551208
263.113281	538.694458
263.150879	991.482239
271.117676	245.256897
273.134552	5439.37207
273.152924	58.082855
275.106812	47.082428
275.138306	60.310642
277.143616	303.723145
284.040741	69.462624
289.128479	199.769516
291.145447	2451.585693
307.064392	1196.204468
307.074615	144.706329
319.231354	60.7341
320.073914	121.272934
323.059814	207.025345
339.044067	317.587738
339.056152	3023.219238
359.099304	92.562149
368.168884	52.425518
377.106262	899.201538
387.093628	108.098679
393.103241	451.033569
403.092438	113.426575
406.105774	156.881607
421.098755	1946.673706
421.12323	71.921776
431.119995	38.718498
433.132996	1894.46875
449.126221	291.711792
467.140961	775.998108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225849
PEPMASS=492.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32)
INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225849
SCANS=14366
55.012367	113.312523
79.056038	74.682236
115.054291	1202.706543
123.044083	72.78389
123.077415	28.801245
125.015656	1341.235962
127.012993	123.536011
128.050354	699.602478
130.064774	936.377197
140.050888	198.92836
141.009949	11802.433594
141.021744	228.225967
142.064957	5666.833984
143.00705	1425.609985
143.043503	84.75972
143.072861	115413.6875
143.087296	1726.724609
143.278381	76.80439
143.745163	23.178049
143.963104	31.053844
144.035156	30.525681
144.056046	41.354725
144.469162	23.858137
153.009979	414.697388
157.007065	64.533485
159.081314	99.599052
160.074432	364.341003
168.079132	299.126007
180.080612	352.364685
192.080185	163.230988
193.08316	162.622574
194.088943	105.070152
194.096512	847.371033
195.059036	491.284607
196.076508	97.930016
197.053131	153.536377
206.097031	450.307953
207.102203	176.94017
223.096786	273.404877
234.090836	1942.891357
236.107758	521.054932
250.086136	5315.283203
250.102829	29.762484
251.083038	96.547516
251.093613	21534.705078
251.11441	101.347527
252.526321	32.564518
253.782974	24.69301
306.149658	72.106865
345.236786	14.483515
373.086609	33.775631
374.094513	82.857086
392.10437	6230.26709
492.160614	903.285156
492.191132	62.184368
493.319702	18.670967
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225850
PEPMASS=514.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
INCHI=InChI=1S/C28H26ClNO5/c1-2-6-26(28(31)32)35-27-20(8-5-9-24(27)29)17-33-22-13-15-23(16-14-22)34-18-21-12-11-19-7-3-4-10-25(19)30-21/h3-5,7-16,26H,2,6,17-18H2,1H3,(H,31,32)
INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225850
SCANS=14367
162.991562	201.0
274.079529	57.0
414.088257	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225851
PEPMASS=303.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alniditan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc2OC(CNCCCNC3=NCCCN3)CCc2c1
INCHI=InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
INCHIAUX=QVSXOXCYXPQXMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225851
SCANS=14368
70.064789	781.940796
83.073616	83.42807
100.087547	626.918274
107.049622	323.075317
112.087143	1089.873901
138.102585	88.193756
140.118546	4434.498535
197.175507	147.093658
204.1371	206.562286
286.192322	145.828125
303.217804	1197.741699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225852
PEPMASS=370.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nicainoprol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COc1cccc2c1N(C(=O)c1cnccc1)CCC2
INCHI=InChI=1S/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3
INCHIAUX=AUIHHZBJBKRDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225852
SCANS=14369
41.038784	392.77771
42.035698	150.844681
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44.050148	345.212494
50.014534	23.505394
51.023155	683.390381
51.031898	46.837318
56.049614	14577.24707
56.057106	78.05043
57.033844	322.125244
58.064869	1341.969971
72.045937	199.599304
72.080658	6738.367676
72.088402	85.170525
72.346329	77.853462
74.060089	8095.506836
74.067551	120.183556
74.074562	67.267448
77.03833	93.693634
77.951973	112.36557
78.007294	17.906404
78.033737	20276.087891
78.040359	115.860207
78.045509	203.680893
78.454338	16.305841
79.04203	439.466492
80.049461	1115.865601
81.069115	76.906174
84.081505	144.511566
91.054169	153.364075
93.056694	28.833755
94.062424	59.423569
98.096481	6420.125977
100.112015	1249.574463
102.092621	87.161598
103.054955	358.244843
105.069443	137.048141
105.974281	34.353149
105.982948	81.159019
106.028473	31604.925781
106.040634	367.717407
106.064842	61.12183
106.073471	38.884113
106.67942	32.920868
106.694641	18.77054
106.742043	15.104936
106.754364	14.311993
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106.90696	30.066675
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107.071037	29.305943
107.105484	10.838217
108.04454	973.818909
114.091583	492.843842
114.09948	87.342552
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116.092957	129.365982
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116.117859	101.678345
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117.069855	194.796936
117.079361	11.594565
118.076927	160.430542
120.04438	171.958481
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122.060562	505.994446
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124.039314	6671.291992
124.049072	44.608723
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131.048553	541.655029
131.084381	69.952332
132.043518	268.528625
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132.093918	71.767296
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133.064651	536.653259
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142.065598	66.881493
144.080292	366.630493
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148.075104	2270.205566
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173.083252	2505.543213
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175.064728	11.951204
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177.098297	60.288456
179.081757	1511.687988
186.0914	645.131653
188.10675	9167.707031
189.103775	299.097748
192.101288	422.438721
193.115417	40.574112
204.124588	72.169708
205.108353	92.500046
221.128296	1028.15686
223.123169	54.385147
230.155167	28.052824
237.103455	295.789703
247.183151	67.850792
251.118042	120.333809
253.096725	112.558418
254.105621	236.01593
255.112122	2260.614014
257.129608	56.016163
263.177032	666.243347
265.132477	121.998253
267.113556	143.162704
281.12854	1179.553955
292.144836	48.720661
293.128571	2170.478516
297.16153	57.36298
310.154633	654.856323
311.140442	237.197784
328.152985	24.74015
328.166565	1082.157715
334.192719	253.410019
352.2005	590.458496
370.212372	8950.583008
370.236267	70.465233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225853
PEPMASS=351.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162904 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2nnc(C(F)(F)F)c(-c3ccccc3)c2)CC1
INCHI=InChI=1S/C18H21F3N4/c1-13(2)24-8-10-25(11-9-24)16-12-15(14-6-4-3-5-7-14)17(23-22-16)18(19,20)21/h3-7,12-13H,8-11H2,1-2H3
INCHIAUX=YWHNDKKLNBMPOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225853
SCANS=14370
41.03883	493.652344
42.033798	160.076157
43.054508	515.190857
44.049728	2216.782227
51.023472	74.042488
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56.0499	362.939789
58.066418	76.714653
67.041733	138.807297
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69.044685	83.756668
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71.06134	151.785324
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75.023911	64.719757
77.037697	261.922485
80.048874	54.495937
83.060226	299.878357
83.067322	95.460342
84.081673	93.707489
86.096558	2619.012695
89.019875	341.000671
90.014183	85.154472
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101.019745	216.729538
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104.049332	541.424133
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115.034447	719.79834
115.054855	177.558899
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123.034966	175.632431
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128.049393	3271.566895
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310.14209	115.596863
349.162872	297.311737
351.179504	3314.163086
352.173676	179.585251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225854
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aceprometazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CC(C)N(C)C
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INCHIAUX=XLOQNFNTQIRSOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225854
SCANS=14371
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240.047989	2782.460693
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250.112167	30.0
267.072113	109.0
282.094543	439.0
282.103241	73.0
789.978394	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225855
PEPMASS=346.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spirendolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1cccc2c1CC1(CCCCC1)C2=O
INCHI=InChI=1S/C21H31NO3/c1-20(2,3)22-13-15(23)14-25-18-9-7-8-16-17(18)12-21(19(16)24)10-5-4-6-11-21/h7-9,15,22-23H,4-6,10-14H2,1-3H3
INCHIAUX=YLBMSIZZTJEEIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225855
SCANS=14372
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255.13472	22.0
256.141479	139.0
290.171753	328.0
290.178528	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225856
PEPMASS=337.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(C)(C)CSc1nc2ccccc2cc1-c1ccccc1
INCHI=InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3
INCHIAUX=ARPRLCXPAGXBRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225856
SCANS=14373
42.033665	62.891201
44.049839	1498.241821
46.066723	58.845264
53.041588	61.704414
55.054523	1349.803955
58.065224	112.598793
70.06501	1324.912109
72.080101	107.185638
84.080879	484.770874
85.088501	3943.424072
85.099197	58.923729
86.083672	15.510862
86.105713	34.296959
86.277351	19.704172
100.088692	24.309866
100.111992	11096.412109
100.122246	70.729301
100.245346	28.467386
141.070328	54.372959
177.067749	79.567429
203.070099	85.494171
204.081253	1377.370483
216.080002	131.195114
217.089188	182.150803
222.091278	67.198341
230.098206	76.165825
235.949066	15.30372
236.052811	7813.842285
236.063019	188.762253
236.068695	71.866043
237.208282	18.254131
238.049973	82.810455
238.068527	1624.293457
238.109894	45.52615
243.10347	147.326523
249.061646	682.890076
258.12677	407.532837
263.077362	33.928734
292.092133	130.885834
292.115112	21386.244141
292.135498	87.208061
293.134888	98.236565
293.229584	18.513798
293.287018	25.356148
294.104431	38.615891
294.113098	238.053177
295.406708	21.815226
295.729614	18.824066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225857
PEPMASS=580.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL203867 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1-c1nc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C29H31F6N5O/c1-18-8-6-7-9-22(18)24-23(17-36-26(37-24)40-12-10-38(4)11-13-40)39(5)25(41)27(2,3)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h6-9,14-17H,10-13H2,1-5H3
INCHIAUX=XBFMATCYYBERSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225857
SCANS=14374
58.066418	124.0
84.081581	106.0
111.007645	97.0
225.115189	345.0
227.138092	70.0
228.113693	255.0
239.127563	135.0
255.056946	122.0
285.17157	80.0
296.17926	71.0
489.728912	88.0
505.360229	66.0
523.191345	2466.760742
524.22052	107.0
526.298035	47.0
529.99408	34.0
549.205627	66.0
561.299988	55.0
580.248657	1702.403809
581.236206	37.0
583.544495	24.0
584.816162	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225858
PEPMASS=401.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MKC-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C2=C(c3cn(C)c4c3ccc([N+](=O)[O-])c4)C(=O)NC2=O)c2ccccc21
INCHI=InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
INCHIAUX=OVSKGTONMLKNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225858
SCANS=14375
70.78199	37.0
93.070335	115.0
95.085732	129.0
110.105972	77.0
130.078186	114.0
131.068863	57.0
133.101334	167.0
144.082123	100.0
155.042099	159.0
155.057739	107.0
168.078888	145.0
169.06842	105.0
169.892426	27.0
170.079147	294.0
186.076813	64.0
237.067596	192.0
243.102768	55.0
257.107849	68.0
269.111389	146.0
282.119049	111.0
284.124023	193.681107
301.16272	78.0
311.115784	94.0
313.099701	93.0
313.561218	11.0
318.133301	90.0
330.124268	582.813599
338.108521	41.0
338.125824	184.0
338.13623	163.0
339.099792	71.0
340.102875	184.769226
345.127655	130.0
353.712006	11.0
354.111633	136.606934
354.125214	986.393066
355.140167	72.0
355.166779	61.0
356.090881	66.0
356.137909	256.593719
356.345825	25.0
358.122589	178.0
359.108429	88.0
361.400879	46.0
369.099976	88.0
382.247253	82.0
384.121674	711.0
399.259827	61.0
401.118011	324.25
401.281494	141.266663
507.127106	121.0
799.631104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225859
PEPMASS=279.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomifylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C
INCHI=InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3
INCHIAUX=XBEDAMVJWVPVDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225859
SCANS=14376
42.033394	298.670013
43.017982	14389.082031
43.026157	101.835007
69.044228	1104.077393
96.055229	1812.985596
96.065353	97.329987
97.03875	161.373032
99.080307	4385.133789
108.054741	99.086082
124.050552	5292.456055
178.133789	144.252518
181.072006	5864.614746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225860
PEPMASS=446.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selonsertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
INCHI=InChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
INCHIAUX=YIDDLAAKOYYGJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225860
SCANS=14377
53.038414	44.525394
55.054649	67.240738
63.024296	44.570576
67.041969	244.509293
77.039032	45.433994
80.049652	225.005646
81.057014	910.199646
82.06588	396.794281
91.028564	23.297689
107.031807	54.724979
118.03904	257.771851
121.039543	26.38854
126.054321	44.810726
135.045807	19.141224
136.058441	43.552422
145.050583	5710.072754
162.034698	94.73362
162.074829	146.600266
163.06131	1533.862183
168.077866	17.360765
174.054703	74.52153
174.067337	14.592895
174.073547	44.954666
175.078827	17.464619
176.05072	41.746067
187.078049	105.46946
188.087448	152.529831
190.100861	65.067833
214.088318	227.992889
215.096695	581.299316
217.113785	1343.058716
242.108932	205.343399
243.092377	1986.834229
248.080185	71.430489
276.087433	73.102623
328.119507	49.894493
329.142273	21.13516
334.109711	45.083092
356.144531	45.279438
356.155212	245.142105
361.157867	84.526947
362.13916	250.035233
376.129303	82.823853
376.151672	38.918613
377.157745	17.582304
384.156342	2710.580566
386.153198	2113.72168
386.171875	24.088158
387.149933	27.592457
398.184753	12.539577
404.127075	35.409679
404.145447	378.606201
404.162903	15718.235352
426.199127	32.33514
446.208252	257.301666
446.213287	76.104324
446.221191	105.439545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225861
PEPMASS=430.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141872-46-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O
INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225861
SCANS=14378
50.01683	59.005985
55.053482	157.782425
57.070087	77.048851
67.041481	121.420616
77.037575	925.152405
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122.034439	715.163879
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140.044052	26.285616
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180.104202	123.609879
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190.065292	5798.23291
191.070419	20.170843
191.085892	80.081841
192.06871	2882.50293
192.08075	509.095367
193.063904	30.529806
195.080948	1789.117188
196.075241	209.02623
196.108139	4780.299316
196.14296	24.119694
205.075073	1012.159363
206.083496	3374.271729
207.025513	60.390965
207.055527	51.806129
207.078125	70.550667
207.091232	35151.300781
207.107635	274.464813
207.237488	22.6838
207.854202	15.366771
207.946915	32.947018
207.980896	17.77137
208.003006	21.982912
208.036392	31.704271
208.045456	23.160051
208.071396	140.46701
208.217163	11.347156
208.405807	26.477488
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208.901657	34.948204
235.087402	57.68631
235.097748	3714.285156
387.183868	65.429543
402.187775	173.063766
403.195709	143.687622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225862
PEPMASS=452.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=141872-46-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1)c1ncncc1C(=O)O
INCHI=InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25-22)14-16-8-10-17(11-9-16)18-6-4-5-7-19(18)21-26-28-29-27-21/h4-11,13,15H,2-3,12,14H2,1H3,(H,31,32)(H,26,27,28,29)
INCHIAUX=AHZXSVWCNDLJER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225862
SCANS=14379
174.098419	31.159214
178.078186	172.069397
207.092789	67.349266
351.165619	36.341557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225863
PEPMASS=303.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=382-44-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CC(O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O
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INCHIAUX=WSCUHXPGYUMQEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225863
SCANS=14380
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225.128738	53.150135
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241.158722	96.479797
243.173721	207.334656
249.164124	181.168976
267.175415	331.890167
285.18515	468.718872
303.195312	167.865433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225864
PEPMASS=307.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXANDROLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3
INCHIAUX=QSLJIVKCVHQPLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225864
SCANS=14381
41.039181	377.55719
43.018101	516.263428
43.054806	51.610588
55.054165	565.05835
67.053673	638.153259
69.033997	66.809128
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81.069839	1070.062012
83.08474	151.097412
91.054024	1459.761597
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95.049278	50.87122
95.08577	2012.790771
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103.053055	66.569901
105.069389	1263.734375
107.047592	66.138962
107.085381	1355.038574
109.071281	26.227255
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111.080338	211.109741
117.068649	152.419388
119.085899	1130.610596
121.096611	80.251259
121.101089	817.59845
123.11657	234.049179
125.093018	45.189327
129.069168	152.283447
131.086517	290.974121
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135.078964	125.59549
135.116699	211.308716
143.084732	151.315109
145.100235	287.249023
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159.078293	77.316566
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171.11496	240.610931
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179.10965	38.011322
187.142365	83.875046
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211.148315	72.510902
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227.179855	208.221558
229.196121	137.878418
243.204147	44.472172
244.215271	71.167007
245.190674	114.64016
253.194168	42.727039
271.204987	233.727005
289.217621	39.500118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225865
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129184-48-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1nc(SCCCCCCCCN(C)C)c(C(=O)c2cccs2)cc1
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INCHIAUX=HAGHKJDWBDSFKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225865
SCANS=14382
39.023575	127.948235
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142.158066	534.751343
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202.067627	78.22699
232.07901	96.990593
248.14386	89.263771
262.03537	576.208069
264.051117	2106.208008
278.065247	639.847717
290.157257	733.075256
292.170898	55.767887
335.216309	2227.088135
374.162506	1194.475952
417.205902	95.912056
419.218231	20751.160156
419.244843	117.458527
421.211212	403.297028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225867
PEPMASS=339.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=idebenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225867
SCANS=14384
39.023235	135.401978
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53.03857	323.85022
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169.102402	120.739716
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171.080429	142.095627
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173.095001	211.277634
175.036896	159.171478
175.07576	163.461319
177.054123	622.128052
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178.024475	23.952732
180.040359	65.28933
181.086761	762.011169
182.056595	1950.721069
187.074265	41.862328
187.10939	116.058449
189.088821	156.188812
190.06102	531.411743
191.07135	1004.485474
191.106812	338.524872
194.058273	163.332108
196.073135	345.999756
197.080521	13362.892578
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201.126038	87.899971
201.164932	116.73317
204.079712	99.361488
205.085098	315.904968
207.102554	188.966675
208.073166	107.407837
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217.083557	89.625473
223.096115	384.324554
228.149948	87.635216
246.110428	58.408333
261.15506	56.348381
261.184967	397.491028
289.180359	1273.348389
290.188904	149.650787
303.17868	142.217941
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225868
PEPMASS=321.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=idebenone [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
INCHI=InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3
INCHIAUX=JGPMMRGNQUBGND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225868
SCANS=14385
21.071594	11.0
74.932068	111.0
106.040581	49.0
133.101334	92.0
551.556396	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225869
PEPMASS=467.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162722 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1CCN(c2c([N+](=O)[O-])ccc(N(C)S(=O)(=O)c3ccc(F)cc3)n2)CC1
INCHI=InChI=1S/C20H23FN4O6S/c1-3-31-20(26)14-10-12-24(13-11-14)19-17(25(27)28)8-9-18(22-19)23(2)32(29,30)16-6-4-15(21)5-7-16/h4-9,14H,3,10-13H2,1-2H3
INCHIAUX=ODKJECHAMYSAQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225869
SCANS=14386
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393.103302	671.056641
421.095703	1234.448486
433.134705	1844.420776
449.12915	368.582642
467.13916	435.46225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225870
PEPMASS=492.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6088287 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(Oc1c(COc2ccc(OCc3nc4ccccc4cc3)cc2)cccc1Cl)C(=O)O
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INCHIAUX=GFDPTDDMIKEYAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225870
SCANS=14387
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225871
PEPMASS=296.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyr-gly-gly [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O
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INCHIAUX=HIINQLBHPIQYHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225871
SCANS=14388
91.055565	1504.919922
91.061592	152.149414
107.049789	215.204071
119.051285	335.087952
136.076736	1199.237305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225872
PEPMASS=316.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2641453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNCCN1c1nccnc1OCCOc1cnccc1
INCHI=InChI=1S/C16H21N5O2/c1-13-11-18-7-8-21(13)15-16(20-6-5-19-15)23-10-9-22-14-3-2-4-17-12-14/h2-6,12-13,18H,7-11H2,1H3
INCHIAUX=DNZVDSXVCHUOFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225872
SCANS=14389
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138.066666	2861.963135
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162.105438	113.358276
164.081711	3404.225586
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191.128525	1548.538696
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220.532288	33.611877
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221.139618	31487.902344
221.154266	225.734711
222.271011	24.580353
222.374939	17.55719
222.482483	39.608475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225873
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225873
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384.201202	93.50885
384.25592	51.0
386.136566	68.426605
386.207245	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225874
PEPMASS=491.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225874
SCANS=14391
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225875
PEPMASS=430.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=YLHJUSKJLHTVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225875
SCANS=14392
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225876
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
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INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225876
SCANS=14393
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534.213013	159.368164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225877
PEPMASS=277.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-900271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CCCc2cc(=O)oc3c2c(=O)[nH]c(=O)[nH]3)CC1
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INCHIAUX=ARJKMWXLIHZLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225877
SCANS=14394
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146.025162	129.949875
164.035065	885.136108
207.040573	504.874298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225878
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COLLISION_ENERGY=N/A
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016225878
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225879
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225879
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225880
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225880
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016225881
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330.074585	348.73996
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016225882
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016225885
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SPECTRUMID=CCMSLIB00016225892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225892
SCANS=14409
91.055435	2115.815186
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115.054901	736.062134
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129.070251	2463.875732
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336.197083	3840.206543
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397.213013	749.023071
485.284698	255.064758
511.258636	425.355377
529.263489	644.485901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225893
PEPMASS=625.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161155 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O
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INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225893
SCANS=14410
463.309479	17.139708
525.272949	24446.355469
570.268799	329.939545
625.326233	1552.369019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O
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INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225894
SCANS=14411
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120.080986	3061.240723
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503.290894	1348.569092
505.301971	126.030899
511.25885	1479.341309
529.270813	1408.804932
529.295044	126.712677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225895
PEPMASS=316.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2641453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNCCN1c1nccnc1OCCOc1cnccc1
INCHI=InChI=1S/C16H21N5O2/c1-13-11-18-7-8-21(13)15-16(20-6-5-19-15)23-10-9-22-14-3-2-4-17-12-14/h2-6,12-13,18H,7-11H2,1H3
INCHIAUX=DNZVDSXVCHUOFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225895
SCANS=14412
54.03373	159.329895
56.049133	130.081757
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178.097061	213.589767
191.129242	637.227966
221.139771	10239.956055
222.160217	16.416281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225896
PEPMASS=384.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1
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INCHIAUX=XEUBNWDWXIDLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225896
SCANS=14413
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382.155609	61.794476
384.177216	10703.75
384.19809	110.704811
385.840637	14.933655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225897
PEPMASS=491.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Poziotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225897
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493.122009	143.635513
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225898
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-58790 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1
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INCHIAUX=YLHJUSKJLHTVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225898
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121.721146	22.605318
121.767418	17.92008
124.454086	20.158396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225899
PEPMASS=491.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mobenzoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1
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INCHIAUX=DFNYDADZMXPPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225899
SCANS=14416
166.078888	153.0
182.069946	76.0
197.094528	437.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225900
PEPMASS=521.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=180083-23-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1
INCHI=InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
INCHIAUX=ATQMRMGXINTJHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225900
SCANS=14417
42.034729	209.083908
43.017654	19.75445
44.04945	157.174667
56.049385	24.008497
67.054214	58.991421
70.064987	1171.900391
72.08065	80.05143
82.064163	42.536533
93.069817	23.953089
95.072647	47.512314
96.080925	732.851501
108.081444	202.457214
110.096199	847.712341
165.072357	93.624367
207.095337	40.155499
220.073181	38.721249
235.086075	77.553375
244.155899	40.668118
277.093262	30.412998
277.098724	835.204346
409.175751	49.217762
450.182068	125.462303
463.221771	61.334679
463.227875	25.218756
464.199982	57.744358
479.245605	619.609741
480.242889	76.938988
521.255371	5392.598145
521.282043	107.149391
522.23468	66.468987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225901
PEPMASS=312.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diflumidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1cc(NS(=O)(=O)C(F)F)ccc1
INCHI=InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H
INCHIAUX=JLBDOSAQLCZTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225901
SCANS=14418
51.023243	75.213326
58.963902	59.211269
61.010204	66.40081
74.930725	424.16748
76.927475	915.154907
77.038254	441.056763
80.948624	33.965721
91.041214	276.492004
92.024254	43.459904
105.033424	605.735962
119.036621	374.918732
136.97226	46.878044
138.986603	37.330181
139.916519	46.839584
140.967819	34.416412
152.061874	68.025894
152.944916	190.934479
154.941376	731.234009
178.065308	119.147308
180.057495	95.449287
180.08168	61.097328
196.074722	208.675125
232.955841	36.260082
234.004379	437.057495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225902
PEPMASS=296.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enilospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O
INCHI=InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)
INCHIAUX=PSHBCUHYCLAGPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225902
SCANS=14419
39.023861	59.367252
41.039913	82.141388
44.013077	63.832199
54.034233	94.062279
55.017761	126.21756
55.053772	66.668091
56.050507	50.626091
67.054298	79.983902
68.050713	45.783173
69.05761	100.225082
69.069954	1071.774902
73.027359	62.842251
77.039055	187.23584
79.054001	601.562073
80.062599	83.168427
91.052895	22.794962
94.041138	48.11401
96.080734	1214.902344
97.065346	177.10556
97.072731	10.146687
98.09613	72.709732
100.040367	29.976097
108.079453	47.513504
111.001579	35.048378
113.014999	20.957544
115.053551	21.140034
124.073059	22.956945
125.015213	406.818542
129.009186	96.57177
130.077423	19.612787
139.003296	38.146019
140.106644	66.716507
141.008591	75.833847
144.057434	31.657051
151.03157	35.259769
156.029236	17.923304
165.010635	83.659309
168.101547	113.667183
172.08577	27.568468
179.062576	151.598145
207.055923	77.354515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225903
PEPMASS=441.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-BNL5ERR07R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)
INCHIAUX=HOAHIHGOMCBTFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225903
SCANS=14420
59.048382	123.883278
69.03334	64.582901
69.045303	286.851318
71.013901	161.808929
85.028214	265.324921
87.044151	347.939056
91.054008	3041.36377
94.039192	261.600006
95.024757	534.899658
97.028107	355.233459
112.050308	21427.097656
113.046997	420.335938
115.040039	397.660248
116.051407	172.179932
117.057457	944.181824
118.065056	16494.400391
136.076248	130.47731
166.061157	440.910065
216.041168	832.208191
226.084061	158.837189
330.072968	599.409119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225904
PEPMASS=296.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tyr-gly-gly [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)
INCHIAUX=HIINQLBHPIQYHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225904
SCANS=14421
65.039604	231.98378
76.040054	112.814644
91.053856	5996.775391
107.048515	477.493652
109.064926	265.161255
119.049423	1617.447754
136.075394	4781.444824
147.044785	118.074074
148.077057	193.63533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225905
PEPMASS=428.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144625-67-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1
INCHI=InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3
INCHIAUX=SSPCCAYAIDNNJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225905
SCANS=14422
39.023403	117.231155
41.038414	93.598419
42.034985	161.619659
44.049747	4435.342773
44.056335	57.037403
56.049179	420.857544
58.065121	226.074768
69.044487	112.864616
69.07048	501.47226
70.053276	75.743309
70.065887	205.8078
73.076218	246.044632
78.983292	111.125038
79.055	90.607513
81.069496	410.357147
82.06488	814.575928
83.048416	167.730545
84.080193	238.913574
86.079391	100.387367
87.090828	190.102905
94.066277	171.497223
95.072952	94.909538
96.080971	387.831512
97.06337	53.770012
97.077911	73.009743
98.096298	16904.996094
98.108688	233.714584
99.092361	113.34037
110.096077	5905.834473
110.104645	69.770309
111.103439	327.801422
116.107498	229.196686
122.026886	8662.724609
123.587234	20.310843
124.02195	183.491791
124.111748	679.034851
128.10675	3356.688232
139.123901	733.062256
140.106155	635.251465
142.122879	790.586365
149.025574	109.413757
151.043869	64.043404
151.053223	1230.81958
151.062241	27.497984
164.048935	101.220383
165.068756	731.7146
177.021576	3423.409424
177.035706	134.698212
191.084549	131.198166
192.045227	11358.508789
192.06189	129.342087
193.26059	18.042133
195.033737	381.85025
219.096603	134.786819
219.116226	34617.75
219.134018	253.671387
219.546463	18.466288
220.254257	97.120865
220.381287	35.59956
220.400314	40.661148
220.547226	27.015505
220.629059	13.336473
220.65184	31.99955
220.684998	33.843937
220.832275	12.740598
221.11261	715.595642
237.126862	5340.690918
319.144958	141.919296
333.160065	184.766907
413.143372	500.309937
428.165131	948.673035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225906
PEPMASS=446.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1082949-67-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1
INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)
INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225906
SCANS=14423
66.033379	17.350319
67.053238	62.430557
80.051102	22.845356
80.948456	11.709272
82.065315	170.955002
93.044594	49.209152
94.064171	13.24531
101.00383	15.284915
108.042587	52.400837
109.062004	35.792831
120.043358	59.950111
121.050415	133.874649
121.057854	16.352591
132.055359	32.693775
134.058228	19.555586
135.048309	15.236149
135.055069	22.72508
135.065887	36.845444
136.060776	16.121681
136.084152	17.485107
145.075653	17.113789
147.066071	75.329735
147.082703	32.108734
147.091797	33.080841
148.060959	449.867401
148.074081	29.803417
159.068283	46.641808
160.060257	24.058205
162.077377	51.902924
174.076828	59.406876
177.031494	46.478638
185.082016	23.908325
198.052383	25.040264
200.092834	48.959892
202.111313	24.587646
218.059158	67.762138
245.072189	36.165359
252.089462	13.12196
258.076996	24.673613
271.082001	19.918589
285.102264	44.94894
297.101257	13.333641
311.116913	572.31488
325.097595	41.203972
325.1026	10.919039
326.100189	14.082186
326.128754	53.939594
386.154816	17.394587
403.114655	13.478845
403.125946	27.335321
403.129883	96.681396
403.139526	16.871681
406.156769	83.019585
426.160522	30.143881
426.167664	297.742462
446.105438	19.292696
446.171173	9065.975586
446.192352	131.008514
446.200134	36.67078
446.462158	14.39217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225907
PEPMASS=315.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfaphenazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225907
SCANS=14424
43.028984	67.666779
52.018005	125.081345
56.037571	105.288803
65.038559	3577.150391
69.044212	82.669991
77.038177	478.454407
79.054459	108.048401
80.049103	752.480652
89.037292	71.883301
90.047707	129.943436
91.041397	195.298416
92.035507	73.262604
92.049332	11563.416016
92.05439	19.536789
92.060951	98.150948
94.065193	119.075119
103.054199	64.354622
104.04895	1423.994385
106.06488	1850.36499
106.605186	27.030632
108.044159	6017.888672
108.051689	70.947571
112.020958	84.220276
116.047028	276.427948
118.053574	166.926941
118.064316	109.195885
119.060387	993.129517
130.065842	616.206421
131.060318	5194.969727
132.068985	796.268005
132.080627	80.328583
140.01593	476.769379
143.059097	326.216492
156.011017	2341.482178
158.071075	12380.368164
158.083344	24.55278
159.060364	73.314415
159.09462	19.63307
160.076263	173.911179
160.099457	18.805601
161.090607	555.497253
222.033615	557.907654
315.091248	1511.713623
315.110229	29.245289
316.085144	73.05761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225908
PEPMASS=492.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=104713-78-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3
INCHIAUX=VXMOONUMYLCFJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225908
SCANS=14425
39.023697	106.311699
42.034233	98.51474
56.050068	61.419933
58.064884	40.405876
65.038666	729.632324
67.017929	500.325653
68.0495	1188.638672
68.054642	52.972198
70.065117	845.352783
86.060112	164.427994
90.956825	52.438427
91.002342	29.404434
91.031136	129.152573
91.038948	39.188374
91.044785	81.761642
91.05423	82486.8125
91.065613	1509.085938
91.105034	26.30159
91.118362	33.94561
91.133232	28.583538
91.331055	146.147659
91.337158	116.70401
91.585167	12.621046
91.593292	15.180395
91.606865	21.924137
91.648369	11.77844
91.675041	13.320204
91.704681	17.454638
91.72493	10.393085
91.742134	15.445787
91.774445	20.202271
91.783745	27.442242
91.837669	17.903824
91.89505	17.936577
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91.959503	38.327766
92.153305	11.263096
92.174065	10.581785
92.3181	19.924461
92.414894	16.400743
92.426697	15.485808
94.138611	22.214462
120.080376	885.325562
129.070251	32.627247
131.085342	1282.438965
141.071182	65.892883
143.086243	143.581055
158.094879	264.054169
160.112183	5320.724609
171.103577	40.594559
176.107269	91.658806
178.122086	1767.418945
181.090546	35.023476
183.10318	82.156334
196.074387	21.854286
197.085083	14.486759
209.085571	52.961765
210.078552	10.556378
210.091309	259.326782
211.099258	126.633339
226.087891	253.234085
236.071152	29.762487
239.080765	78.542862
241.108093	22.121254
254.080002	149.782059
255.077194	209.708542
257.106506	54.514202
267.088226	375.836212
268.092499	151.843216
268.099976	79.215004
269.089355	25.755182
269.104889	1047.900513
270.07605	26.511261
283.069733	278.42334
283.077209	39.644634
284.076385	46.146278
287.102448	42.373196
297.085724	64.067657
298.086029	109.642395
298.096069	407.599304
299.097687	51.852165
301.08197	258.389557
301.084717	16.133032
313.086304	56.747925
314.086395	18.211109
315.097412	21615.958984
315.120361	80.919968
316.248993	20.228647
316.619171	18.287539
331.093292	754.191162
339.102234	70.813164
371.138062	15.749452
460.184784	86.803558
461.188416	45.32346
492.213226	1035.892822
493.222992	205.590851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225909
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225909
SCANS=14426
44.049603	327.481842
54.034245	90.695435
55.029854	110.79921
56.049889	433.630951
58.065338	393.111084
69.046043	58.698151
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70.0653	153.489349
71.06028	163.666397
71.072601	192.068222
73.028282	48.240055
79.054115	117.081329
82.040268	1004.542542
83.060524	654.846008
84.080475	241.437439
86.096306	1830.07959
91.053528	140.248184
93.070992	79.645927
98.097168	415.678864
100.111847	88.838181
105.068596	98.461693
106.065254	179.839828
107.049118	303.430603
108.055313	707.280762
108.061058	104.80619
110.095482	31.813097
111.091743	1486.328003
113.107292	200.411789
117.057724	32.292755
117.069237	99.205322
118.065636	137.207428
120.080368	440.077087
121.065987	65.249855
122.062149	76.268005
125.106712	778.815552
126.065666	175.7845
126.105972	51.924797
126.114899	1220.385498
129.067719	123.499229
132.044525	46.711357
132.05777	160.924774
132.081116	220.409058
133.055069	81.902611
133.076477	71.566307
134.059982	308.950592
136.075653	253.256851
144.08136	324.316986
145.063339	57.074017
146.06044	135.460999
146.095001	244.155533
148.075684	711.007324
150.093735	59.161373
155.058868	16.643412
158.977219	624.428528
159.064987	50.624741
160.078522	34.097427
160.972473	70.173119
161.105194	122.178215
162.090332	187.789047
163.123352	348.620483
164.070084	137.893387
164.107956	69.919662
172.077042	202.62674
172.110565	72.966995
174.092377	436.821014
177.102386	1880.079102
178.086197	56.347298
186.970108	136.158844
188.108917	67.384125
188.132095	140.035217
188.141739	63.301506
191.092285	81.893837
192.10199	1543.685913
203.155746	90.070808
204.162994	171.55661
205.133499	290.329895
205.16716	424.346039
205.173462	53.686424
207.151123	89.870224
217.133286	216.040451
218.116348	60.700836
219.149216	5697.308105
219.163849	55.610901
231.150375	79.168594
231.183548	55.647366
232.155685	90.372765
233.129089	95.142494
234.136932	717.553467
235.144821	1763.468872
236.154083	36.398483
246.171616	73.521881
247.178741	848.886108
256.00354	1326.012207
258.002045	474.580811
259.181152	141.969208
275.176514	154.400146
277.178986	55.699306
277.190704	3214.188965
277.211243	32.155281
278.188629	88.054558
312.03653	51.212242
314.023193	15.649926
446.093597	55.418262
447.100494	342.295197
449.100128	62.321831
459.098236	100.546776
460.105713	110.90786
488.124512	38.42548
489.127686	89.691101
490.141235	719.405884
490.174774	18.816704
492.133026	171.73317
530.173279	41.525826
531.183044	48.900993
532.187927	8441.970703
532.21405	59.514889
532.252014	11.964251
534.184753	3525.588867
534.217834	69.026215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225910
PEPMASS=395.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorediplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3
INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225910
SCANS=14427
43.307606	86.0
56.050507	130.0
135.369736	99.0
146.059265	201.0
149.994476	81.0
167.070129	90.0
180.058014	67.0
187.067047	77.0
193.071243	95.0
199.081619	96.0
241.092789	120.0
250.061218	73.0
256.050171	654.0
263.091827	250.0
264.073151	392.629242
265.090332	139.0
276.063721	306.0
281.034363	41.0
291.037476	42.0
291.080597	199.017685
291.088623	834.9823
296.364166	53.0
302.115753	43.0
309.101593	102.0
311.094147	3467.324707
311.144531	64.0
312.947906	32.0
329.104462	395.0
329.116333	87.0
330.919556	28.0
396.097382	70.0
423.985138	48.0
488.468933	104.0
498.06839	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225911
PEPMASS=561.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Entrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1
INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225911
SCANS=14428
58.065964	132.318314
70.064522	85.716484
83.049538	58.585049
170.081436	55.648819
199.122696	58.163521
228.147568	35.808659
254.165955	45.252716
256.180878	798.914734
272.174347	35.319817
274.18988	220.07756
284.176361	1327.395874
284.191711	73.999985
285.171387	50.601631
302.186707	453.555939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225912
PEPMASS=399.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8709221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]
INCHI=InChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3
INCHIAUX=GAKCGCUQRWNQDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225912
SCANS=14429
39.023235	214.891769
53.998463	72.354103
57.069813	881.442871
66.034088	1060.839966
66.042366	20.79384
67.017921	144.828964
78.033562	417.299683
81.044662	518.23822
93.020897	177.603195
94.028442	2810.734863
95.036537	173.601074
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109.008003	83.351089
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112.038475	695.271729
112.045341	82.321098
122.023003	121.72464
133.043991	472.466125
145.032578	64.34832
153.042725	76.232834
160.054565	227.107788
160.939194	391.599121
173.052094	341.884186
175.9505	116.001686
177.949844	89.970978
187.038696	136.108154
187.924423	120.68882
188.049561	683.508423
200.038177	195.818512
201.04126	63.513371
201.047333	364.732025
203.943878	250.432465
205.942032	90.745781
215.945618	126.065147
216.045792	2250.706543
216.062073	77.718628
216.92926	938.769348
218.046616	313.171021
218.927902	437.411072
227.945328	125.299522
238.972107	110.319603
239.959351	111.45385
246.042862	1502.694824
252.951065	155.182663
265.960754	931.945496
266.968567	2255.950439
267.959106	448.32489
268.966858	1136.234131
278.955414	678.772156
279.96344	2920.024658
280.935059	72.486153
280.953094	365.391327
281.962372	1077.120605
294.962219	86.857468
306.950317	483.687592
307.945526	122.346489
307.958649	10910.935547
307.978851	97.678848
309.957031	4250.920898
324.961365	732.061523
326.957703	229.13855
342.971191	2066.72876
344.972168	1076.083496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225914
PEPMASS=365.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carbizocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC
INCHI=InChI=1S/C21H36N2O3/c1-5-8-9-10-13-16-25-20-15-12-11-14-19(20)22-21(24)26-18(4)17-23(6-2)7-3/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3,(H,22,24)
INCHIAUX=PYSAVFUPLJMDHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225914
SCANS=14431
39.022896	628.547302
39.029907	90.442886
41.038818	1768.692993
42.034584	268.188599
43.042187	102.368347
43.054462	186.640778
43.338909	48.516655
44.050262	645.242676
56.049541	1187.138428
57.06992	1046.976562
58.064976	14364.121094
58.069542	124.012581
58.073959	196.707977
58.578129	26.484694
59.049194	105.243393
70.065201	664.355774
72.080582	3540.995117
72.087944	202.764023
77.038597	54.723961
80.049339	294.516388
84.080605	1790.370483
84.675499	89.075142
86.074028	38.742149
86.096283	33405.882812
86.106865	213.042297
86.112282	35.42514
86.13636	47.680336
86.687111	15.64631
87.105125	140.732025
92.048508	145.660492
93.033455	215.665527
99.104317	1286.441284
99.112053	63.685474
107.071503	80.36068
108.044205	445.512909
109.053078	423.378906
110.060181	403.500305
112.111794	965.098816
112.11673	89.883514
114.035957	97.478523
114.072693	43.750416
114.100807	89.348541
114.117104	62.799225
114.127769	99931.34375
114.140182	1255.606812
114.148895	30.934507
114.265282	49.638069
115.024117	53.403862
115.077614	35.90979
115.292892	42.683804
115.475174	42.03326
116.023872	34.437546
122.060036	152.493454
132.138062	640.707458
133.063004	46.132397
136.03952	2197.350098
148.037766	114.309898
150.092484	499.431915
194.081085	502.875153
207.161377	145.019394
292.190887	955.266785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225915
PEPMASS=316.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2641453 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNCCN1c1nccnc1OCCOc1cnccc1
INCHI=InChI=1S/C16H21N5O2/c1-13-11-18-7-8-21(13)15-16(20-6-5-19-15)23-10-9-22-14-3-2-4-17-12-14/h2-6,12-13,18H,7-11H2,1H3
INCHIAUX=DNZVDSXVCHUOFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225915
SCANS=14432
38.015636	81.078766
41.039639	133.384521
42.034103	263.007202
52.017979	168.88707
54.0336	87.17321
56.04948	406.080719
58.06464	67.146278
67.029549	104.157249
68.037674	211.116776
68.050209	857.91687
70.065079	582.664001
72.081589	63.997807
78.034386	121.3526
79.02877	388.052795
80.049362	405.851501
81.04496	203.616165
82.028	278.139587
82.065269	536.032043
83.061096	284.086517
84.055344	114.912086
84.080658	567.088257
93.045143	63.941029
94.03952	333.262085
94.064529	82.475052
95.022995	46.022007
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96.031258	341.870117
96.055458	226.195419
96.082344	69.787865
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107.058731	43.288029
108.055374	280.456604
109.076195	776.509583
110.071503	771.177368
111.055077	331.529816
111.091713	444.360626
113.072533	109.549828
119.059525	133.935898
121.077164	88.089455
122.034752	45.966652
122.072052	345.778137
123.041397	111.158295
123.055275	3570.339355
123.092758	53.333958
124.050949	207.011414
124.087669	472.075409
134.071701	277.419006
135.09169	79.179001
136.050507	338.100677
136.062393	144.231293
136.086914	445.260773
137.071152	472.155273
138.065781	1155.982544
138.103638	127.431038
148.087646	74.565178
149.070679	55.42775
149.082108	90.997757
150.066177	419.037903
150.102631	216.548431
151.08754	245.45253
162.065247	97.904037
164.081177	2001.654175
165.121918	60.091457
166.096207	75.209801
178.096512	561.49823
178.107178	49.011108
191.12973	549.964355
193.108826	150.447403
221.100967	44.351109
221.139771	16651.824219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225916
PEPMASS=315.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sulfaphenazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1
INCHI=InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
INCHIAUX=QWCJHSGMANYXCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225916
SCANS=14433
52.018066	104.252731
53.038975	85.36274
65.038528	4222.401367
77.038689	759.710266
78.033409	67.89463
80.049942	1093.552246
80.056152	30.85817
80.947723	17.322733
89.037056	98.619591
91.042007	264.104248
92.049202	14141.311523
92.059845	61.914749
93.045547	146.16803
93.097496	22.370041
94.06311	95.832596
95.048866	35.749767
95.054993	52.932861
103.054199	133.588745
104.049667	1358.508301
105.051392	66.341675
106.065315	2264.443359
107.060722	86.331619
108.044289	6923.036621
110.06044	85.906326
115.041992	45.492645
115.054817	89.376389
116.0495	815.914185
117.051247	26.798605
118.066055	156.038223
119.060143	1269.277588
119.06839	16.915491
130.06485	576.139038
131.060211	5203.089355
133.076035	1312.977173
140.016907	668.54718
142.051483	130.687759
143.061035	503.756042
156.011856	2543.050293
158.027206	136.056442
158.05983	58.179169
158.071442	16228.060547
158.08519	92.964081
158.094986	81.651131
159.05278	133.578171
159.064636	128.501846
160.095383	68.666969
161.090622	673.967346
222.032394	1007.584229
315.091736	1673.983276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225917
PEPMASS=384.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161449 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3c(cc(F)cc3)C2=O)CC1
INCHI=InChI=1S/C23H23F2NO2/c24-19-4-1-15(2-5-19)22(27)16-7-10-26(11-8-16)12-9-18-13-17-3-6-20(25)14-21(17)23(18)28/h1-6,14,16,18H,7-13H2
INCHIAUX=XEUBNWDWXIDLQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225917
SCANS=14434
42.03363	62.911938
53.038647	158.371689
55.017479	73.349014
55.053467	32.742271
56.04847	39.079453
80.049515	316.347748
83.02784	24.143583
95.028603	49.04924
95.073524	41.461758
96.081734	61.918667
108.91243	14.272232
108.985985	15.882244
109.027557	42.17078
109.044586	14020.973633
109.055092	172.928604
111.105438	42.585339
121.044449	592.054932
123.023613	606.951233
123.059647	118.442986
124.054955	47.702015
127.053467	87.08625
128.06189	302.224274
129.070038	1645.727173
129.080353	42.904129
133.045792	366.271545
134.053146	1610.253418
134.061279	34.999863
135.062454	28.375277
141.068954	27.496655
146.051407	191.022461
146.054764	135.602646
146.06601	65.188866
147.060638	2204.419922
148.059921	106.999596
149.040222	194.803116
149.046051	21.775803
149.054337	17.64007
149.075897	34833.828125
149.090759	288.886383
149.100357	30.957161
149.667831	22.571745
149.731476	17.23415
149.816223	11.149179
149.923309	10.183689
150.026001	29.255959
150.105942	22.466751
150.211945	10.077652
150.283417	13.641859
150.331131	15.563373
150.465698	14.882545
151.075104	28.396265
153.072556	12.008413
159.060501	791.760681
161.076019	496.687439
162.046463	228.383728
163.091827	51.03339
173.075272	37.924782
175.056442	34.841606
177.046036	12.049507
177.059036	20.921455
177.071243	16675.896484
177.087097	22.25322
178.084137	29.112026
178.636536	16.461014
178.707901	13.016415
187.067123	48.987518
190.102829	276.351044
191.08786	107.223808
204.083893	57.009148
208.114014	1265.741821
218.097763	130.138306
220.114639	26.159925
234.1297	78.935463
366.167755	551.163269
367.141449	23.239342
382.163666	192.544769
384.177216	11420.160156
384.198761	115.558228
385.684082	11.293802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225918
PEPMASS=491.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Poziotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCC(Oc2c(OC)cc3ncnc(Nc4c(F)c(Cl)c(Cl)cc4)c3c2)CC1
INCHI=InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
INCHIAUX=LPFWVDIFUFFKJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225918
SCANS=14435
55.017937	586.013733
55.054588	230.586243
56.049549	344.139069
67.052963	94.580475
82.064644	54.64661
84.044754	470.476532
84.080452	4809.425293
84.090485	95.518776
93.069267	40.166534
121.03978	46.673077
138.091354	1107.520386
150.041992	24.647507
258.123962	59.018707
263.001495	177.849136
264.996307	49.975647
276.032196	133.927017
304.022888	89.673927
304.029877	195.03215
318.987457	131.729111
318.995911	98.603157
326.028473	57.859722
327.027466	33.606773
337.98587	36.591358
338.98938	70.705269
338.99762	392.245117
340.992706	72.907951
346.014191	45.626945
353.918884	48.862499
353.983826	34.118092
353.988892	45.458088
353.996918	91.56636
354.020782	27683.140625
354.045166	102.302399
355.010223	216.249878
355.04715	81.364586
355.116669	20.741413
355.295349	10.618246
355.457764	15.781248
355.944489	17.401642
356.018005	7820.901367
356.04071	27.875969
366.020233	521.95343
366.036011	43.548054
368.013611	46.448723
368.026855	85.862175
408.031189	4794.068359
410.028809	1437.279053
491.104767	3696.408203
493.1026	1589.848145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225919
PEPMASS=430.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-58790 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1ccc(CN2CCC(OC(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C27H31N3O2/c1-28-24-14-12-21(13-15-24)20-30-18-16-25(17-19-30)32-27(31)29-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,25-26,28H,16-20H2,1H3,(H,29,31)
INCHIAUX=YLHJUSKJLHTVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225919
SCANS=14436
51.022915	46.895885
55.054039	60.550854
65.039078	27.605715
77.038475	495.169464
78.04612	113.632141
79.053566	176.474731
84.079941	87.255173
85.785744	45.380817
89.038361	80.457657
90.045265	16.43869
91.0336	21.487528
91.053955	806.728882
92.050629	70.761169
93.06945	48.497673
103.05365	61.036816
104.049042	68.022118
105.057098	208.767654
118.065887	72.097122
119.072739	450.001312
119.69548	34.272598
119.834129	12.166211
119.903748	15.796458
119.952606	22.442076
119.981468	21.393965
119.991814	15.125943
120.002022	27.71138
120.012642	78.241905
120.030891	33.559864
120.040749	13.265138
120.048187	38.964119
120.060722	108.369278
120.068092	109.640976
120.080811	116367.789062
120.093842	2316.836182
120.148354	46.501053
120.177795	25.566582
120.239197	13.339057
120.299004	10.118155
120.39888	264.57724
120.405495	262.652588
120.678398	17.099857
120.709328	17.94982
120.724236	33.693047
120.750168	29.804092
120.768021	13.235164
120.77269	17.130056
120.781998	36.812359
120.797729	18.570482
120.805122	23.903797
120.816856	17.966383
120.861298	13.230689
120.899612	14.62947
120.91613	14.574185
120.962959	11.855145
120.972595	13.607242
121.026306	26.259674
121.065384	10.814698
121.072563	98.963448
121.130264	10.658486
121.135773	24.461494
121.143211	16.384174
121.15654	12.807818
121.233704	12.975079
121.238914	13.440518
121.355576	18.513184
121.543182	12.275069
121.599808	14.199355
121.655769	22.906824
121.738876	18.990042
121.780495	13.608051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225920
PEPMASS=521.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=180083-23-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2cc(C)c(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)cc2)no1
INCHI=InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3
INCHIAUX=ATQMRMGXINTJHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225920
SCANS=14437
42.033905	265.224091
43.018032	31.169662
44.049267	232.081436
70.065018	2649.26416
70.072655	48.684845
71.072807	211.864716
79.053696	58.966522
81.070518	60.353638
82.065079	99.768166
83.073441	215.688156
93.056549	53.06039
94.064468	150.923096
96.080429	546.058289
108.080978	246.602036
110.096741	1530.089355
110.104225	25.368778
111.105003	163.523636
165.069153	81.516418
167.073242	77.800995
181.086166	48.791431
207.09288	61.861416
235.087051	265.974304
243.148697	25.006657
275.083191	21.775333
277.096252	1742.586304
435.196381	60.078873
436.16687	39.554726
450.183502	297.922058
463.229767	143.029007
478.213928	86.148285
479.245453	1028.045776
480.231659	34.182606
519.24292	153.260544
520.143066	36.917919
521.254578	8393.980469
521.277466	260.591553
522.299316	31.861248
523.246765	61.072224
523.264282	69.133202
523.599487	15.689978
523.897827	11.052409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225921
PEPMASS=441.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UNII-BNL5ERR07R [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COP3(=O)OCCC(c4ccncc4)O3)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)
INCHIAUX=HOAHIHGOMCBTFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225921
SCANS=14438
55.017704	72.59124
85.027946	32.370251
91.053978	806.354614
94.040352	148.158875
97.028893	155.850189
112.050652	6188.538086
115.038292	54.238358
117.056389	268.309448
118.065079	4387.683594
118.082626	35.926231
166.060928	52.812767
216.041077	199.234589
216.046921	73.724991
330.072937	349.515228
330.076447	27.355976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225923
PEPMASS=428.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144625-67-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2c(ccc(F)c2)[nH]1
INCHI=InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3
INCHIAUX=SSPCCAYAIDNNJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225923
SCANS=14440
44.049759	5296.92627
56.049824	611.946533
58.065552	459.450378
67.053787	185.145569
69.043266	161.686752
69.056923	334.394623
69.070473	935.596436
72.083595	118.323097
73.074974	171.889572
78.984802	301.440521
81.069626	198.79892
82.064789	1139.001343
84.068695	97.581863
84.07798	102.665627
85.076614	132.711823
94.064682	126.890549
96.080719	436.950623
96.087692	81.022278
97.076714	185.28302
98.096352	19606.199219
98.107544	186.932175
99.091507	235.398102
110.096321	6829.214844
112.111977	180.162018
116.107956	143.322662
121.033051	90.216156
122.016815	180.327881
122.026787	9789.12793
122.098114	69.803253
124.111916	548.855774
128.106949	3302.3125
133.044327	70.264198
136.043381	147.969803
139.122818	721.086426
140.108002	688.643921
140.131256	149.168274
142.123657	681.73584
149.026825	128.967072
151.04187	155.358719
151.054214	681.601379
163.052673	72.656845
164.049271	158.400818
165.069763	1075.576904
177.022568	4101.547363
177.069412	57.826942
192.045975	12678.923828
192.074966	124.339714
195.034042	177.149216
210.057724	107.211761
218.899017	62.849251
219.116272	39010.542969
219.133347	262.708221
219.189423	18.410049
219.324387	43.56995
219.547745	19.402218
219.555984	31.900936
220.221359	45.529251
220.286697	20.701126
220.915833	32.33997
235.109497	151.615692
237.127182	7140.241211
318.141113	43.652203
319.144196	110.938873
413.142181	714.425171
428.16507	1164.371582
428.197449	52.029713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225924
PEPMASS=446.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1082949-67-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cc(C(F)(F)F)c(F)cc2)nc1C1CCN(c2c3cn[nH]c3ncn2)CC1
INCHI=InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)29-19(31)12-4-6-32(7-5-12)20-14-9-28-30-18(14)26-11-27-20/h2-3,8-12H,4-7H2,1H3,(H,26,27,28,30)
INCHIAUX=FYXRSVDHGLUMHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225924
SCANS=14441
53.038708	62.066666
56.048637	22.410837
67.054306	55.798149
82.066696	57.488506
94.065926	38.302399
105.043472	27.346411
109.059364	15.156062
119.034645	32.552059
121.050285	169.202209
122.061554	37.335079
135.054504	60.473351
135.068192	43.687634
148.061707	453.711823
149.070511	39.249001
159.066345	36.527725
162.07843	56.267181
174.076691	100.790886
174.103394	37.213917
185.082138	29.945219
195.041489	27.318316
200.093918	30.125046
202.10788	42.22554
203.035721	32.484787
216.040833	29.529766
245.070908	63.501087
252.089539	34.243629
285.099731	101.613739
291.030243	17.9028
297.1008	72.422699
309.096954	25.135374
311.107666	16.597353
311.113861	93.332703
311.117859	660.972473
311.128418	41.712917
325.098938	19.295763
367.148926	29.860641
386.147552	17.42421
386.155151	16.187136
403.130859	93.440712
406.157471	47.30323
406.161865	22.619287
426.161682	55.961929
426.164886	402.297058
427.174072	32.083809
446.154663	75.019157
446.171204	11339.40625
448.181702	41.49403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225925
PEPMASS=492.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=104713-78-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3
INCHIAUX=VXMOONUMYLCFJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225925
SCANS=14442
41.038631	74.33255
56.050137	47.315102
65.038223	582.239502
67.017365	780.084045
68.049706	1584.058472
69.058327	199.739334
70.064598	692.835938
82.065323	87.221535
86.059471	233.308228
90.951233	48.927345
91.013161	116.250443
91.020271	63.617691
91.032471	30.322666
91.045128	202.636002
91.054192	85988.234375
91.065567	1955.153564
91.120789	15.139969
91.292564	26.420885
91.331322	193.142609
91.33709	149.019913
91.471191	23.596306
91.523735	28.389097
91.629639	28.679253
91.637604	11.980041
91.646011	17.443333
91.71315	17.090019
91.767365	24.206562
91.790665	11.575524
91.814766	19.823011
91.871674	16.84009
91.983566	10.750786
92.042076	41.872784
92.047653	48.911766
92.151054	10.876848
92.545341	18.733
92.786758	12.231836
92.899178	23.595213
115.053909	79.640625
116.063087	62.402969
117.067368	59.89727
120.080826	1160.848022
128.062668	58.301628
131.085648	1085.216187
132.080734	77.415657
143.084915	271.044952
158.095917	216.901611
160.112045	5267.918457
168.053665	50.610371
168.081635	42.243603
169.08699	79.129173
178.122971	1592.262085
182.098587	68.615623
183.102219	63.268845
208.075134	82.07505
209.083542	137.643997
210.08989	221.215271
211.097946	172.762817
214.084244	27.668476
226.079941	81.088417
226.086029	273.363037
227.077454	86.86116
229.108826	64.643631
238.075653	45.688591
240.088943	50.182175
254.080505	187.981918
255.071869	84.343636
255.088715	27.036753
257.090424	17.552534
267.090424	318.848389
268.09613	322.354431
269.103699	1157.252808
270.114777	70.345886
283.072113	474.343018
287.10141	38.443893
298.094543	423.599792
299.091797	93.555038
299.099396	45.062195
301.081818	536.637756
313.081329	73.835396
315.097107	23408.748047
315.118622	59.627117
316.318878	16.427883
316.755432	24.60561
331.081573	79.058167
331.09256	950.911499
400.14798	107.668587
460.187042	188.147293
492.21051	1019.535767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225926
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225926
SCANS=14443
44.049473	286.139435
54.034317	46.35614
55.028202	168.404816
56.049328	498.340393
58.064457	308.160583
69.044617	43.664898
70.039383	71.41848
70.0653	137.752869
71.073158	453.092346
72.081543	104.404091
73.028297	18.860096
82.039642	769.017944
82.045158	39.662262
82.063271	66.40892
83.060471	352.396088
83.072487	157.251526
86.096161	1256.650513
90.034111	61.7906
93.070053	104.239799
98.097061	642.51239
105.069237	79.033745
107.049042	270.444855
108.044189	54.851871
108.055946	825.752136
111.091438	1949.306641
113.106644	327.178314
118.063393	267.143555
120.044189	69.256889
120.081108	956.680054
120.090714	62.703045
121.06411	116.714325
125.106689	987.173523
126.066917	264.013367
126.114792	1341.418701
126.126495	55.667545
130.06395	96.766968
131.07489	160.921921
132.057098	127.6082
132.079132	193.49353
134.059296	451.28598
144.080902	291.192627
144.101089	58.009434
146.060028	200.219681
146.096573	324.18277
148.074905	653.83429
158.097168	51.104115
158.975754	531.869202
160.073349	135.150482
161.085495	63.516769
161.10939	111.631279
162.093063	238.311859
163.122437	607.930481
164.070145	129.574844
172.073654	41.874756
174.092453	354.511353
176.106964	52.72403
177.101959	1630.339355
177.136154	166.906403
178.086945	187.41925
178.10025	61.573074
186.970901	149.893478
189.136368	77.007545
189.140015	125.181007
191.092682	41.584751
192.092239	21.743153
192.102371	1411.935791
203.154648	60.099037
204.158936	143.712509
205.133423	457.303436
205.169601	304.566528
217.133682	320.347076
219.149109	5277.619629
219.161606	36.493725
220.478668	14.517904
231.152466	119.865204
232.155975	205.432999
234.136505	1106.155518
235.143311	1694.109131
246.171371	213.368958
247.17926	681.582336
255.989792	76.294128
256.004639	1657.136719
258.000824	413.2034
259.181061	123.55645
275.176788	57.021694
277.190582	3313.337891
312.032318	195.882553
446.08371	129.536026
447.105103	137.478821
461.108002	70.350182
463.154053	39.890778
474.119354	63.610317
489.119751	91.903381
490.14209	801.144531
492.138519	306.642609
532.187439	8702.719727
532.209534	102.889984
532.529602	11.859986
534.184448	3283.662354
534.235168	49.695587
534.646118	20.768488
534.997314	13.808841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225927
PEPMASS=395.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorediplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3
INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225927
SCANS=14444
181.556427	11.0
221.058334	78.0
276.060913	103.0
291.084808	116.0
311.093445	420.0
311.110443	99.0
311.467896	27.0
312.866486	64.0
560.935852	11.0
964.131775	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225929
PEPMASS=561.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Entrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2cc(NC3CCOCC3)c(C(=O)Nc3n[nH]c4c3cc(Cc3cc(F)cc(F)c3)cc4)cc2)CC1
INCHI=InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
INCHIAUX=HAYYBYPASCDWEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225929
SCANS=14446
58.065231	332.529175
70.065216	270.903748
72.079781	114.361229
83.049789	116.548355
84.081078	38.843021
158.095306	45.322437
171.08989	27.180658
171.09436	50.61161
173.105316	45.865845
173.115646	23.203556
186.115601	66.467125
197.108002	126.75412
199.123993	64.046837
204.146393	54.489677
217.130463	46.488522
220.139771	70.624428
227.121597	59.995876
241.13179	53.21059
242.164764	98.201698
244.179245	227.944809
254.168732	78.394852
256.18161	1480.12854
256.198181	75.374153
272.175537	352.720947
274.190155	452.79483
274.197083	56.236122
276.207764	53.496674
282.156189	111.026321
284.175751	3713.781738
284.199188	33.330494
302.178406	63.200699
302.185822	982.284729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225930
PEPMASS=399.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8709221 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)ON=C(c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]
INCHI=InChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3
INCHIAUX=GAKCGCUQRWNQDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225930
SCANS=14447
57.069603	765.412537
67.017189	245.470016
78.033318	311.685913
81.044579	388.575958
94.029312	3106.77002
112.039787	917.83783
160.94014	183.579956
173.04985	409.49057
201.042435	305.771271
216.044769	2483.861084
238.970688	42.667332
246.043076	1168.876099
265.962494	1460.041016
266.968536	2898.672363
268.968781	951.396912
278.955566	1038.296143
279.964691	2051.906494
281.962555	813.918335
306.950806	463.762238
307.959473	11242.06543
308.949036	180.375824
309.95816	3605.52124
324.958679	148.046219
342.972839	2447.507812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225931
PEPMASS=491.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mobenzoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1
INCHI=InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3
INCHIAUX=DFNYDADZMXPPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225931
SCANS=14448
91.054077	34.368843
123.024933	94.522812
129.065125	52.932549
141.069839	69.658669
142.075226	55.458332
152.063614	80.925995
153.07016	133.97963
154.078033	607.137573
165.070175	1424.452148
167.097672	119.870461
169.099243	110.2612
178.077332	17.385336
179.082336	119.026802
181.065613	213.191162
182.072037	1203.3479
182.087997	48.06424
193.076172	66.104126
195.075089	59.923931
195.080978	17.517452
196.089172	24.959009
196.846619	16.718357
197.013824	10.979992
197.049957	14.667577
197.062622	40.024391
197.095917	20262.703125
197.106293	48.683849
197.113235	77.347229
197.844925	13.922827
198.209702	12.753489
198.275406	24.029678
199.841125	13.839109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225932
PEPMASS=513.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mobenzoxamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1
INCHI=InChI=1S/C30H35FN2O3/c1-35-28-15-11-26(12-16-28)30(25-6-3-2-4-7-25)36-23-22-33-20-18-32(19-21-33)17-5-8-29(34)24-9-13-27(31)14-10-24/h2-4,6-7,9-16,30H,5,8,17-23H2,1H3
INCHIAUX=DFNYDADZMXPPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225932
SCANS=14449
65.039871	13.505958
166.078903	27.59635
197.095886	109.238297
315.150177	14.675412
513.207764	14.109087
513.245178	39.726398
513.25238	518.920288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225933
PEPMASS=312.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diflumidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1cc(NS(=O)(=O)C(F)F)ccc1
INCHI=InChI=1S/C14H11F2NO3S/c15-14(16)21(19,20)17-12-8-4-7-11(9-12)13(18)10-5-2-1-3-6-10/h1-9,14,17H
INCHIAUX=JLBDOSAQLCZTSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225933
SCANS=14450
55.054214	25.323534
58.960228	155.186356
64.030899	100.610855
74.930969	747.550903
76.927681	925.264099
76.934105	131.172714
77.038551	320.99646
78.923874	68.043762
80.947311	114.506836
91.041039	115.730072
95.049019	28.264702
105.033051	415.312073
105.044968	57.495445
119.036842	297.463287
136.973145	51.906101
152.943359	74.907684
154.941589	927.964233
156.936035	106.699646
172.954269	86.880348
196.076157	65.711754
234.004654	278.0495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225934
PEPMASS=296.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enilospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1OC2(CCCCC2Oc2cc(Cl)ccc2)NC1=O
INCHI=InChI=1S/C15H18ClNO3/c1-10-14(18)17-15(20-10)8-3-2-7-13(15)19-12-6-4-5-11(16)9-12/h4-6,9-10,13H,2-3,7-8H2,1H3,(H,17,18)
INCHIAUX=PSHBCUHYCLAGPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225934
SCANS=14451
39.022919	67.941788
41.038712	173.189484
44.049789	83.042336
45.033287	86.601997
55.017761	94.85743
68.049858	52.88039
69.056732	186.874634
69.069641	1621.83252
69.078392	67.120209
72.044205	61.614468
73.027809	147.266891
77.038322	369.08017
79.054123	638.855042
82.066566	160.646042
95.049019	53.66272
96.080429	1517.272461
97.087212	226.614929
112.111664	138.338913
115.054466	70.567955
125.014938	601.883423
129.009949	92.666283
141.009628	118.492874
165.010513	58.717754
168.102402	69.2826
172.086594	31.436451
179.06221	312.873016
207.054138	120.082352
207.061188	51.74424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225935
PEPMASS=365.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carbizocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC
INCHI=InChI=1S/C21H36N2O3/c1-5-8-9-10-13-16-25-20-15-12-11-14-19(20)22-21(24)26-18(4)17-23(6-2)7-3/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3,(H,22,24)
INCHIAUX=PYSAVFUPLJMDHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225935
SCANS=14452
37.005997	35.573551
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56.049618	2451.335449
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58.06522	30342.234375
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70.065254	925.527222
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80.049019	305.500885
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114.140663	5539.741699
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114.294922	24.777304
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114.444313	506.567688
114.585518	32.130337
114.611931	39.32719
114.728813	22.921417
114.760933	55.72517
114.782646	32.8694
114.806465	15.59346
114.891335	16.1516
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114.934998	17.361122
114.945053	30.380758
114.972603	53.333553
114.993645	60.152309
115.009087	15.334743
115.050423	48.44146
115.061775	50.111843
115.123764	642.013977
115.245026	23.736923
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115.367393	31.856152
115.485695	31.554914
115.595993	17.653217
115.750122	32.695866
116.257622	40.773949
132.138458	1429.809082
133.06459	72.442673
136.039536	3833.596436
150.091568	316.996735
194.081512	642.843445
292.190948	2140.758057
293.185242	125.221207
365.278839	14.668316
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225936
PEPMASS=317.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suloxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C18H24N2OS/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
INCHIAUX=HSOWGTFAGFRXKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225936
SCANS=14453
44.050316	8464.024414
44.05695	76.739342
64.029846	75.213135
70.065063	646.705078
72.081192	20470.859375
77.040077	435.914032
85.088181	114.815163
86.096619	1082.84729
92.024239	73.582802
97.011253	518.582092
100.097244	86.364777
100.11216	57150.3125
100.124084	512.582764
101.191933	36.478687
109.011139	2406.537354
125.004936	821.913635
155.079254	74.649193
185.042282	786.913269
186.049515	4853.761719
186.060318	160.539093
203.052719	1146.60022
244.079453	5159.838379
317.166504	70.336479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225937
PEPMASS=496.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225937
SCANS=14454
39.023762	17.565172
41.036129	24.883677
42.034828	107.837013
44.051399	84.874748
55.054596	53.211479
58.065285	187.936279
65.039009	115.082153
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83.0849	125.416397
84.08123	12708.672852
84.091667	42.796329
85.076591	132.130569
89.472229	11.423901
119.06105	143.417511
131.059982	773.918884
133.04451	132.131409
135.060577	2010.539062
146.053589	135.947845
147.06076	922.379089
149.075317	156.842987
157.075867	2490.988037
159.091751	40213.683594
159.106201	355.37381
159.11113	48.652855
159.957809	24.439302
160.26709	26.439589
161.07637	1978.566406
161.429123	12.957144
173.077988	108.011353
175.092346	1352.993652
188.117661	16.594872
189.108261	100.724442
190.133682	1723.91626
190.29007	29.681248
202.133621	18600.431641
202.148544	56.824215
203.124527	39.451382
203.468658	11.62465
217.138931	543.909119
217.144257	13.274374
364.218079	114.103065
375.224548	64.184273
406.264709	2905.512451
496.296875	94.397217
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225938
PEPMASS=373.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mociprazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(OCC(O)CN2CCN(c3ccccc3OC)CC2)CCCCC1
INCHI=InChI=1S/C22H32N2O3/c1-3-22(11-7-4-8-12-22)27-18-19(25)17-23-13-15-24(16-14-23)20-9-5-6-10-21(20)26-2/h1,5-6,9-10,19,25H,4,7-8,11-18H2,2H3
INCHIAUX=UWDDRCRFIZGSCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225938
SCANS=14455
37.043747	63.963352
39.023369	216.389435
41.039028	170.52916
42.034679	457.049011
44.050045	372.820496
49.481544	97.98774
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56.049976	1160.505005
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65.038918	1848.371582
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79.054611	27482.0
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79.59581	26.819059
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103.054039	74.363647
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104.071449	41.714478
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105.070145	3276.195801
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130.08606	130.438202
131.05751	71.227928
132.081543	65.589005
132.100632	74.229668
133.052292	305.658081
134.059311	1099.653442
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135.070129	167.059937
135.080322	108.693207
136.075668	603.559509
144.102646	118.969208
145.075317	154.911621
148.076141	411.50647
150.091568	4184.948242
159.069061	107.920662
159.091232	124.351463
162.090958	1432.577881
174.115189	100.056046
175.086273	479.180725
177.102463	170.510361
178.120743	103.361954
189.101028	68.300827
190.109818	6770.796387
190.123688	131.68573
191.124847	77.237312
193.13208	207.639145
203.11644	178.792526
205.133423	12888.724609
205.548157	15.563276
206.065521	29.896082
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218.142593	78.702309
219.148224	459.426422
224.162277	44.833927
231.151901	83.805641
235.144501	204.208176
248.151505	281.064453
249.160019	1561.391235
256.168549	80.966988
265.154938	3086.114258
267.170258	25363.710938
267.191345	291.654999
270.818451	16.792421
282.204742	45.510067
296.185425	87.149849
373.248383	5154.93457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225939
PEPMASS=568.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225939
SCANS=14456
41.039898	58.818245
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105.047142	57.805244
107.049393	3132.107666
108.078552	77.960838
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152.053146	47.724365
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197.07901	60.190556
202.086929	1323.026123
204.103485	55.287975
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220.096405	248.547333
239.211685	1779.006592
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265.225677	130.469223
298.164215	128.380096
312.104858	1008.520935
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316.171814	65.811218
330.086456	92.515884
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330.102417	60.999092
330.116577	58578.421875
330.13858	803.174927
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331.13269	74.862549
332.11264	2040.805908
333.198273	320.99649
334.202118	44.575859
343.182251	49.472267
344.170715	52.051563
399.246918	2195.334473
449.225586	176.235336
467.201141	146.545761
467.237061	45911.933594
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468.219666	68.363556
469.233093	1859.295532
470.232422	84.300774
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512.260071	55.171085
550.309021	66.509552
568.298157	49.093182
568.320984	9007.993164
570.31781	175.817673
570.324463	226.017899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225940
PEPMASS=384.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2
INCHIAUX=CEIJFEGBUDEYSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225940
SCANS=14457
55.054409	69.578293
56.050213	252.984131
67.054573	111.23967
79.029037	442.579926
79.054573	1005.912292
80.049522	409.323578
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120.081337	810.688049
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121.074883	116.719002
122.071602	12446.739258
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123.543068	35.908978
148.08696	1911.253296
150.092484	183.700211
150.102371	1280.218506
166.093979	166.402786
178.086334	1560.724487
220.13324	1856.891724
263.174225	1473.75647
341.200409	134.578705
383.220123	83.23967
384.240082	7148.545898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225941
PEPMASS=503.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1
INCHI=InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)
INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225941
SCANS=14458
42.033882	64.040359
43.054276	45.398792
44.050556	111.071327
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75.026337	89.907196
80.049789	227.748138
81.043724	71.909775
82.053474	61.74868
82.065102	2215.94458
82.075096	99.029243
83.060875	836.397217
83.074318	64.026596
84.080872	1024.662964
84.087296	82.978661
94.063576	105.482735
94.068108	90.81926
95.061989	39.521523
96.068207	330.252319
96.080963	531.895996
96.089211	21.85314
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97.046776	27.618546
97.07608	6755.169434
97.082962	117.857056
97.088821	169.274109
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99.091972	903.359436
108.081841	47.396812
109.073792	50.140419
110.083229	314.385376
110.114708	41.181812
111.091499	1659.522583
111.997757	43.503223
112.099388	8775.129883
112.110184	129.506577
119.060921	221.122437
123.091347	55.302284
124.062469	81.119949
124.100769	81.177505
125.07061	86.453094
125.093292	52.578949
125.107239	11528.761719
125.118423	63.012871
125.127983	29.685635
126.115829	38.182842
127.123665	117.019264
143.058701	49.215031
144.067764	116.125122
148.063416	155.540985
149.015793	60.103569
150.018967	60.244564
150.026016	48.563278
151.033554	130.063141
152.040466	55.662739
153.023178	22.473604
153.049423	22.174673
153.10318	233.961609
161.069931	346.428833
164.041489	162.802658
165.048416	515.104187
177.048157	3390.061279
179.027847	59.423294
179.04509	93.675957
179.063141	27.108633
180.035278	96.689026
180.998535	54.212456
181.042252	81.049423
183.004562	443.301819
186.028854	27.934914
187.03511	25.538792
192.032562	28.699194
193.032715	37.311867
193.04213	466.579559
194.050476	681.731873
197.018402	42.514103
198.026642	341.869904
201.052109	337.95517
211.000031	83.605103
211.036545	57.978344
211.999741	49.869583
213.051605	195.83226
225.014908	23.194366
226.010376	40.423069
226.023499	3646.79541
226.036285	22.60783
227.067978	89.458427
228.017593	211.063766
240.972305	29.501785
241.03215	65.563095
241.046494	28237.712891
241.065659	80.494728
241.147552	26.950159
242.066513	28.168276
242.371902	21.336969
243.05014	74.43763
243.061508	30.747906
243.167847	39.041489
275.13446	101.325562
284.085724	37.540375
305.145996	51.548489
324.098816	86.349342
324.108398	535.18866
327.126495	84.262886
327.134186	65.134583
353.131165	146.52623
353.146271	11219.03125
353.162994	38.217552
353.170197	27.916094
354.130768	30.269718
354.163635	28.34585
355.156494	124.255417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225942
PEPMASS=381.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-181187 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
INCHI=InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
INCHIAUX=RYBOXBBYCVOYNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225942
SCANS=14459
58.99641	92.59568
69.974609	209.673843
77.038918	37.053009
83.990616	138.023865
86.006561	253.339539
91.054588	58.731319
93.058983	61.531063
95.990509	3937.439941
96.002922	107.416679
97.985237	67.025627
101.017113	40.425591
103.054764	409.222137
105.069801	231.133804
109.993126	68.151611
111.000725	632.868774
112.989899	372.032776
114.987144	87.115021
115.005394	667.388855
115.054642	2435.73584
116.050026	428.90567
117.057869	776.368042
117.950363	79.442711
123.001839	60.097729
124.009262	719.268188
126.99559	263.506958
130.065079	18907.878906
130.075821	144.529602
130.079086	73.195518
130.546707	12.948902
131.06041	350.434174
131.965286	54.950932
132.081085	2587.776611
132.092575	60.064392
136.969101	29.385942
140.049713	402.679504
142.064957	10424.972656
142.0746	81.359665
142.080734	55.262554
143.06102	49.948753
143.688217	20.501713
144.08078	97.853821
144.962021	8290.37793
144.971298	95.508987
144.978943	93.592415
145.959961	32.569622
146.059372	107.16996
146.959076	1513.712524
146.978699	116.569603
152.029251	63.853088
154.065109	171.029007
156.962021	3847.653809
156.974091	83.622757
157.959976	118.792137
157.976974	49.297241
158.959579	728.655334
158.967072	63.292336
158.977875	7922.397949
159.091873	10423.713867
159.10144	146.32814
159.772888	24.963398
160.076675	352.373901
160.322281	24.489258
160.390717	10.685168
160.975098	1195.360107
170.978424	167.127548
172.957275	1971.792725
172.975754	64.170929
172.98996	59.498409
174.953812	294.567169
174.972809	111.070755
178.040009	63.546665
204.929214	175.702988
215.038925	26.235109
220.906845	55.226753
220.923691	8073.188965
220.940125	95.200417
220.948868	29.598265
221.921875	235.250946
222.921021	1567.456421
222.940063	2167.891357
223.054306	866.658936
224.937866	449.128479
225.049622	50.973873
252.058868	250.839294
264.057404	342.701874
281.088959	84.334961
288.036194	178.747467
290.028687	77.691032
300.035767	779.960327
302.0289	135.933777
351.996979	1195.120483
352.010834	40.79417
355.378174	11.913152
363.998352	343.352722
364.009308	85.003586
365.994751	184.019836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225943
PEPMASS=520.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225943
SCANS=14460
47.029449	209.956467
53.039345	314.517975
55.017761	71.019196
67.018204	360.03714
67.258781	42.972923
74.040276	2036.72168
74.047577	62.933262
75.010841	30.007257
78.033287	501.557922
83.027641	60.950878
85.043701	42.158157
92.03051	101.17746
92.048553	34.310215
93.866737	10.832656
94.031487	74.698074
94.046249	10448.197266
94.053375	241.050354
94.704453	11.288033
96.043709	146.206863
108.061699	284.577026
110.040329	434.43042
111.994858	539.996155
112.056648	92.570709
113.992706	78.634331
114.071663	139.61058
128.050507	48.980904
129.021179	9890.227539
129.030716	179.5177
129.039185	30.650869
129.657822	14.623682
130.007629	123.071312
130.018326	181.906494
131.018417	1445.467285
131.031326	65.102783
132.061829	563.90155
132.068405	119.254494
132.470947	19.829262
141.021118	660.655212
142.064636	116.450607
143.017853	123.685417
144.060883	80.419495
148.054947	322.497681
153.02063	191.176407
154.999969	900.109802
156.999084	84.131149
160.056427	584.807983
160.072083	76.713303
162.073349	445.725342
168.021637	28.580772
169.016144	454.571747
176.049759	162.078995
176.060562	33.727619
177.021423	503.222412
179.01796	169.672699
179.03685	62.981941
188.05217	391.966156
195.031494	3951.806641
197.030441	613.332703
203.059631	181.720291
205.077332	12803.77832
205.09198	166.502213
206.128006	10.53451
207.029282	212.987122
209.011719	75.556206
209.032333	38.038712
211.007797	57.683418
217.075165	106.263695
223.026901	11232.233398
223.046829	29.48494
223.994049	27.905724
224.640213	21.149942
225.023529	1806.402466
225.041672	36.674061
226.027451	17.478727
231.057343	441.302704
235.026672	468.380341
237.024002	195.084076
251.080643	65.354919
251.089218	51.025623
271.087433	4032.775391
271.099762	46.685688
271.105469	37.65617
273.099548	36.25555
279.078094	43.359871
285.065582	53.406086
285.104584	40.194851
287.081329	241.381332
296.061005	80.852371
298.054321	20.24737
299.071777	83.165482
299.082428	15298.413086
299.099976	53.868774
299.104828	34.531685
300.311218	12.835312
301.742065	10.343638
311.083862	545.379028
314.05368	71.384262
316.065979	3865.729248
316.082458	102.160095
348.128052	95.936081
372.111969	85.685677
372.130768	57.136978
374.111542	165.104706
381.091675	42.101273
389.077179	37.92477
392.008087	11.280591
392.121765	11210.490234
392.140564	122.066452
392.152466	38.374775
392.193756	12.983698
393.108856	50.91795
394.436432	21.075129
409.086395	939.144836
411.076965	94.90303
427.09787	317.267792
429.086578	22.260811
439.097656	285.00473
502.126465	1646.925537
520.116272	57.940479
520.136963	1056.305664
522.128418	119.131989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225944
PEPMASS=542.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225944
SCANS=14461
227.06131	45.612961
321.054932	45.536205
321.065155	523.310669
414.105103	679.582092
449.081085	43.924816
542.115967	1031.23877
544.115234	306.734619
544.132935	32.333515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225945
PEPMASS=354.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225945
SCANS=14462
43.018326	680.634521
43.022873	60.343941
44.050064	4122.026367
44.556244	20.433123
46.995216	132.950272
77.038597	413.618011
79.053505	36.497555
90.055168	3109.331787
97.062195	16.646164
103.05439	7220.723633
104.159462	15.361973
105.071274	119.480995
119.048416	208.615219
124.36467	58.112282
131.049103	13514.865234
131.063065	198.543213
135.043823	4655.688965
146.037262	40.00798
147.043137	472.476257
149.059296	109.688339
159.044769	584.827454
161.059723	10935.744141
161.076553	96.88829
161.086685	27.964714
175.016876	109.641876
176.046326	93.24543
189.054993	16939.753906
189.064697	152.156036
189.070755	63.086559
190.400681	15.344363
205.030472	83.583359
223.041885	10963.5625
223.055817	46.006008
223.062866	41.775154
223.13414	27.429882
223.729599	14.955503
224.828629	23.11541
225.037155	185.075699
249.053192	107.077759
266.083954	204.522934
294.076813	49.354912
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225947
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225947
SCANS=14464
67.053879	50.075554
97.067459	22.078213
112.035561	50.867138
305.045135	261.018768
376.078186	177.144211
376.085083	243.272583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225948
PEPMASS=341.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=934628-27-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N
INCHI=InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
INCHIAUX=YCLREGRRHGLOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225948
SCANS=14465
38.184608	11.0
39.023811	107.0
42.034851	341.0
50.750134	11.0
75.092484	11.0
77.038765	1390.0
79.054771	768.0
91.054932	80.0
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102.046555	98.0
103.053932	1036.0
103.06768	111.0
104.049019	77.0
104.599251	11.0
111.0271	75.0
112.318352	59.0
116.925407	109.0
118.06604	95.0
118.395638	111.0
118.910591	11.0
119.959328	97.0
120.071167	38.0
120.080727	12057.0
120.088379	73.0
120.093864	131.0
120.098473	85.0
121.268509	25.0
121.465759	11.0
128.880249	11.0
134.636292	47.0
166.350311	11.0
239.058456	11.0
266.732147	11.0
313.209351	11.0
335.978882	11.0
360.238556	11.0
360.823059	11.0
382.156311	11.0
412.761108	11.0
459.409515	11.0
495.967865	11.0
553.362793	11.0
570.338379	11.0
612.063904	11.0
622.443298	11.0
714.619446	11.0
772.406006	11.0
842.38324	11.0
892.802551	11.0
1008.124573	11.0
1029.520142	11.0
1090.48584	11.0
1230.535767	11.0
1296.698608	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225950
PEPMASS=584.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2112638 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC(C)c1cc(C(N)=O)c(OCC2CCCCC2)cc1
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225950
SCANS=14467
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225951
PEPMASS=562.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2112638 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OLJMSXRNFOUYJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225951
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286.047455	414.305023
303.072662	187.814148
390.07724	33.320862
486.172943	46.42231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225952
PEPMASS=600.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL2112638 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OLJMSXRNFOUYJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225952
SCANS=14469
38.58395	26.40867
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225953
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone metasulfobenzoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225953
SCANS=14470
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225954
PEPMASS=527.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225954
SCANS=14471
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225955
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225955
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225956
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225956
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225957
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225957
SCANS=14474
59.989265	75.272446
67.018814	61.710453
68.049957	488.466827
78.046936	47.575241
83.060852	1142.244141
83.066742	67.382248
84.069496	320.976227
94.069244	96.868683
97.076088	110.660645
99.091934	198.767349
111.092201	2776.871094
113.107948	510.563141
113.113388	190.342392
128.062927	398.824097
129.068665	114.780746
129.102692	1828.273804
139.054825	46.084946
141.069809	392.911499
142.073212	96.007652
150.054596	45.113949
151.045654	54.750748
151.054962	1618.414429
151.893692	52.156544
152.062134	23022.679688
152.077377	419.292633
164.858994	60.170803
165.003296	52.818577
165.052032	82.093018
165.070221	28804.808594
165.086426	289.169739
166.004105	77.538017
166.501633	51.161045
166.534409	55.67659
166.609222	50.85799
166.65065	42.399857
166.812164	58.880562
166.832687	151.94281
166.844391	163.058258
166.874603	172.539688
166.882614	126.891495
166.891663	72.100426
166.906693	143.081116
166.916321	168.078598
166.93248	86.885262
166.944092	138.620514
166.974792	449.507355
166.985245	332.300262
167.018417	80.216888
167.035629	481.57309
167.04245	264.225647
167.05426	442.307861
167.062744	443.211548
167.06987	351.441986
167.086212	1236470.75
167.101776	61997.921875
167.196289	1615.320679
167.206024	352.979797
167.282776	56.122265
167.295792	87.009026
167.301804	39.452324
167.442322	41.05061
167.451019	155.724731
167.460541	2800.398193
167.469009	1130.887573
167.535233	92.860344
167.601181	47.027981
167.981171	43.753838
167.99881	69.19278
168.008041	49.223698
168.029922	88.562965
168.044434	65.875175
168.074905	63.595592
168.268494	77.764633
168.769669	43.1064
168.811829	53.816082
168.854172	38.699177
169.065948	133.883392
179.057724	112.823105
181.089706	47.878735
209.081757	66.137123
227.088699	128.784714
253.074554	41.592651
254.079727	113.902092
268.095764	85.10778
269.106628	223.205902
283.070557	83.353966
283.078125	58.76239
298.096771	79.476822
313.082306	102.347557
315.033142	54.574268
315.09787	9351.975586
315.116058	116.017281
331.092773	106.36161
359.123901	2101.219238
360.126984	535.768127
361.130188	66.988022
399.204498	38.685329
411.161713	231.964569
412.172913	89.036224
443.192108	1833.309814
443.21463	90.38739
444.19516	402.122437
445.196716	43.482845
609.27301	167.166092
610.2771	53.295216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225958
PEPMASS=333.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avobenzone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225958
SCANS=14475
78.985123	132.0
81.574333	11.0
92.234062	11.0
107.575714	20.0
107.777802	11.0
129.587296	11.0
163.63089	11.0
307.928345	11.0
363.321472	12.0
392.654236	11.0
516.447998	11.0
676.384094	11.0
945.614136	11.0
988.868958	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225959
PEPMASS=654.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efonidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225959
SCANS=14476
91.054298	8018.197266
91.067558	24.271744
105.070259	1574.615845
106.034332	102.324272
118.065315	608.519897
132.08136	1092.690186
210.128006	6430.272461
211.072525	34.510868
445.113068	557.681152
563.185059	194.215927
654.232361	2642.387939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225960
PEPMASS=632.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efonidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225960
SCANS=14477
38.015926	76.708054
39.023811	272.128143
41.039707	860.900635
57.070541	103.827888
65.038864	606.439026
67.01873	125.977882
69.070381	3902.811035
79.053741	206.654572
87.08387	98.471329
88.039482	77.113037
90.943375	88.49987
90.997078	89.513405
91.016113	128.540939
91.033188	159.913193
91.054794	109543.007812
91.065704	3732.23877
91.331192	317.75827
91.337212	322.374634
91.958687	64.220726
98.000259	362.113708
99.079704	107.310173
103.054924	87.311508
105.07019	12964.050781
106.064957	3891.650146
111.043823	501.146851
115.055077	316.176483
117.057373	897.622498
117.068993	944.208618
118.064941	9169.418945
118.07769	342.148865
119.073135	12822.078125
120.023079	218.902313
121.00383	95.104584
132.080826	14601.541016
132.102982	88.661514
133.040009	66.627754
136.075043	176.143494
138.03067	84.420158
149.036011	166.819046
150.095001	182.126175
164.045395	61.476341
166.063736	58.896103
171.070053	228.609283
180.079147	79.09391
190.060593	71.616325
195.103592	66.235321
208.111313	160.112137
209.084137	1303.797729
210.113907	149.786926
210.128052	39378.019531
210.145889	436.222565
211.086609	87.543045
212.068726	179.504089
217.061218	1209.370972
225.079834	215.172913
228.138428	5791.879395
240.095566	57.416962
245.063461	152.605057
254.063416	100.426773
255.076599	3273.966797
256.086243	206.794495
257.092102	969.912842
268.097687	270.39563
269.09726	100.14402
271.039642	450.530518
272.038574	104.158058
272.047394	139.938889
273.05484	370.36026
289.049011	1856.971802
300.110077	78.059204
301.038971	246.030304
302.044128	614.642212
303.050232	131.70079
306.053986	360.580963
307.059204	419.646179
308.15213	67.184143
310.127045	96.927299
317.034546	632.618896
318.041199	139.958618
319.048126	9513.741211
319.076996	75.056656
325.154144	712.65741
335.030029	108.462074
335.043091	4103.09668
335.067566	68.502838
337.044495	148.138672
337.058777	8830.21875
343.093323	289.621094
353.052948	137.046295
357.112885	1157.106201
363.074158	1218.156982
373.095306	2707.79834
374.112885	722.710205
375.123291	994.076294
377.134521	93.356812
378.132446	75.042061
381.083435	183.793854
387.110992	453.051147
388.11908	11121.692383
388.145599	109.52832
390.097656	1403.6698
403.103058	531.497192
404.112091	258.491638
404.89209	77.080154
405.06369	266.673401
405.121674	188951.328125
405.145203	13628.4375
405.718445	573.268311
411.122864	70.548309
419.176605	137.613083
421.117737	1415.358276
449.147491	41626.421875
449.173401	733.234924
450.168915	134.023621
450.582611	71.453606
469.188324	134.650208
470.189911	59.626751
495.168671	241.181305
524.194031	835.125549
524.214844	83.782608
540.188171	119.914047
632.230713	178.360504
632.253845	851.420776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225961
PEPMASS=311.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avobenzone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
INCHI=InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3
INCHIAUX=XNEFYCZVKIDDMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225961
SCANS=14478
39.023811	194.106094
57.070217	455.573883
68.997055	1376.531738
77.038757	3545.358887
79.055428	608.953918
91.054115	1996.820923
92.025818	599.126709
93.069252	518.760254
94.04203	155.774307
105.034744	532.338989
105.046387	131.76593
105.070076	2102.452393
107.04937	1169.848145
109.06485	422.678131
115.052834	148.59581
117.070412	366.858215
118.07811	2275.372314
125.061523	154.671524
129.069321	115.944496
131.085098	351.376282
133.099625	427.057861
135.044266	9864.359375
135.055695	520.753357
146.072006	1842.368042
147.044052	161.382599
161.095932	11434.587891
161.110031	150.553619
177.055313	661.162476
203.10733	299.679504
311.164642	400.490845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225962
PEPMASS=476.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(15-24(32-33)21-10-11-23(30)19(2)14-21)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=GCPSYQZTPNIILP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225962
SCANS=14479
67.054283	303.242828
77.038795	2665.256836
79.054573	6022.394531
81.069565	2492.018555
95.048698	120.106148
95.085808	1452.884521
97.226669	94.736153
103.054504	2461.555176
105.049637	115.767082
105.058266	107.174484
105.070213	148833.953125
105.08223	3485.216553
105.366821	310.989288
105.559509	20.455519
105.722733	11.0
105.799004	19.328751
105.828979	15.565103
105.919838	28.880106
105.93129	42.671249
105.967804	36.660938
105.99295	37.654064
107.022568	24.328751
109.103844	124.003433
137.132202	1098.690308
219.031784	2204.994141
236.058868	2479.300293
238.057129	189.048111
297.116425	144.837051
372.183807	2074.627441
373.203064	87.263847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225963
PEPMASS=384.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2
INCHIAUX=CEIJFEGBUDEYSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225963
SCANS=14480
44.050369	119.360329
54.033806	89.442467
56.0508	113.497093
77.039658	110.680748
79.054405	1463.967529
80.04969	697.148376
81.044678	300.842712
93.069839	854.420044
95.060242	1432.857056
96.055588	323.906647
106.039536	189.641998
107.085617	688.936462
120.055862	264.302216
120.081619	1104.585205
122.071228	23792.173828
122.085915	183.42543
133.064194	249.734924
148.086533	4127.484863
149.093887	214.403717
150.090378	847.377808
150.102432	2382.642822
166.087616	3328.802979
178.086395	3159.5271
220.132584	2952.175293
220.144287	77.900818
263.175842	2886.715576
341.195282	193.422287
382.224854	181.423096
384.23938	15552.618164
384.263	65.783234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225964
PEPMASS=317.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suloxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C18H24N2OS/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
INCHIAUX=HSOWGTFAGFRXKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225964
SCANS=14481
42.035038	659.647888
42.03894	17.562508
44.050285	8319.335938
44.05468	131.879211
44.057472	75.760422
57.056686	114.596054
58.066231	114.124603
65.039154	126.269981
70.065559	471.781036
72.051292	120.365295
72.055763	62.515503
72.081169	18689.273438
72.089142	67.6688
72.539978	43.988503
77.039314	246.268616
78.046638	94.602921
86.097046	999.569702
97.010551	848.549133
98.096695	254.319351
99.985992	96.364098
100.023232	107.671791
100.09169	51.897396
100.103912	82.69902
100.112152	56122.554688
100.123405	550.932129
101.06308	35.726097
101.108063	187.278244
101.213615	36.83139
104.048424	153.939087
109.01075	1434.709961
125.005661	662.643005
171.026703	51.528187
173.044205	71.461479
185.04071	1006.852478
186.0495	4923.791504
186.06279	34.447033
203.052002	1478.150024
214.068817	196.834641
244.069901	44.820278
244.079529	3649.60376
244.095901	79.965775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225965
PEPMASS=496.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225965
SCANS=14482
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406.265259	753.452881
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497.300018	18.061766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225966
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016225966
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570.334167	66.79351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225967
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016225967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225967
SCANS=14484
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225968
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016225968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225968
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016225969
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016225969
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225970
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82.052429	64.623253
82.065147	1109.094849
83.060989	446.980377
84.080879	398.983948
93.057938	58.351727
94.065147	52.667717
95.058884	83.455223
96.080818	362.583832
97.076088	3516.863281
97.088593	22.675465
98.094902	60.63916
99.092224	213.11084
108.078949	51.933998
110.084816	116.21743
111.09166	410.516083
112.099785	3419.653809
112.108467	67.906998
112.114548	61.883499
113.096161	49.761677
113.107185	148.899139
119.06076	123.020287
124.063454	125.593956
125.107124	4447.163086
125.11869	70.798996
125.127502	53.579144
126.103104	95.280884
127.123955	61.28476
149.015289	92.920898
153.100861	62.449383
161.070511	61.095413
164.039825	97.425232
165.048218	263.372742
177.048157	1259.920776
183.005081	312.876495
187.036911	62.576805
193.043732	149.052094
194.051498	298.313232
198.027878	34.508953
199.035156	94.081589
201.0504	224.215866
210.997711	107.983284
211.00235	18.553253
213.050339	78.554489
218.076599	34.589481
226.022583	2068.180664
226.039963	27.906471
227.021835	107.844482
227.033997	96.4944
228.010147	38.638222
234.073853	43.435303
241.008759	18.467131
241.033234	25.875431
241.046417	12523.486328
241.062485	28.704178
241.072922	23.010212
242.447861	15.796272
243.042709	536.578186
324.109039	131.684891
353.14743	4311.297363
353.160736	130.253479
354.138184	164.415939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225971
PEPMASS=381.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-181187 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
INCHI=InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
INCHIAUX=RYBOXBBYCVOYNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225971
SCANS=14488
69.975403	68.037468
77.03894	89.280762
87.995392	48.803844
95.990463	3335.770752
103.054367	381.162628
105.069679	126.725616
111.00087	438.669342
112.989655	132.069748
115.005295	477.475708
115.054756	1778.351929
115.063316	39.832928
116.050385	375.126892
124.008949	297.276672
126.996513	274.34848
130.064941	13535.90918
130.082413	35.603695
130.123566	13.822097
131.060593	384.608826
132.081146	1970.340088
133.064438	86.406799
140.04892	119.597092
142.065186	7682.227539
143.072769	229.073013
144.961914	5592.009766
146.958862	783.545898
148.974838	52.489586
152.02887	98.286041
154.065079	255.3405
156.962128	2025.820312
158.959213	303.633698
158.978043	5495.96582
159.091782	6307.930664
159.106049	113.834305
159.976822	13.285671
160.076111	320.371857
160.974258	941.980957
171.98616	55.379349
172.956894	1544.641968
174.952789	390.903931
204.926971	69.673462
220.923782	4837.608398
221.931198	36.347504
222.921158	1351.493652
222.940125	1528.856689
222.951645	73.126884
223.052505	703.538513
224.935425	320.644196
252.058762	79.149658
264.059326	75.747231
288.035858	96.544487
300.037689	834.364441
302.03418	213.523026
351.996216	1085.297241
352.011139	46.103466
352.990448	27.766806
353.989685	78.81839
363.996826	186.751541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225972
PEPMASS=520.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225972
SCANS=14489
53.039127	62.058796
67.017731	112.69474
74.040298	1020.546631
78.03331	179.745087
94.046387	3707.330566
110.039139	288.763824
111.994705	109.71627
129.021408	3972.353027
129.028397	116.219994
130.005249	141.850342
131.018082	674.003052
132.062149	217.551468
141.021286	371.916443
143.017242	49.611824
148.05394	51.874355
155.000259	386.730774
160.057709	101.643669
162.074432	72.107353
169.016693	201.721252
171.014511	40.573238
176.048874	52.352627
177.020721	137.906372
188.051178	119.621605
195.031876	1541.369263
203.06105	296.649811
205.076721	4553.400391
206.082199	129.591049
206.177399	23.02914
208.033768	21.401957
217.077225	119.847549
223.027206	4360.185547
223.03746	91.695
223.051025	56.749065
225.02475	791.637695
231.057251	165.556396
235.024704	107.238594
251.083023	38.502964
271.081085	36.861221
271.088715	1175.041138
285.06601	27.683958
298.055481	53.15398
299.082489	5957.754395
299.101837	25.39687
311.082886	168.594574
316.057434	16.406309
316.065979	1216.574219
317.060577	25.154564
318.056061	73.548492
318.064606	196.179031
346.120636	30.797029
372.107391	125.855293
372.115631	16.69462
374.111298	94.675323
392.121704	4080.640137
409.085968	450.661194
411.06311	20.350903
439.097229	100.408348
502.125214	568.683777
504.124146	184.275284
520.132263	97.048355
520.138306	198.199875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225973
PEPMASS=542.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225973
SCANS=14490
43.055355	108.0
65.51638	11.0
121.100731	109.0
133.106125	75.0
296.153412	75.0
301.082123	104.0
321.071411	53.0
414.108734	93.0
542.112122	205.408447
542.121826	250.0
542.198975	39.0
543.142883	70.0
544.10968	53.0
694.905762	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225974
PEPMASS=284.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BY-1949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)=Nc1c(ccc(C(=O)O)c1)O2
INCHI=InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19)
INCHIAUX=JTZGDJSJVQONAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225974
SCANS=14491
51.023617	129.164124
65.038498	113.206276
68.997643	45.952248
75.023529	66.172424
77.038681	825.512268
79.054604	111.516655
80.015381	72.720772
91.018539	33.274971
91.054207	129.619186
92.025803	208.015137
94.041626	73.120522
103.053291	74.159889
106.042587	59.047863
109.066429	36.426361
115.054337	275.406647
117.056206	211.998108
118.042084	62.864323
121.028152	42.579323
121.065765	102.800446
127.053764	133.54425
128.063522	119.2593
129.069611	111.930969
130.066269	71.533722
132.044846	40.715672
133.064453	41.839031
137.056915	41.769623
139.05455	120.429993
140.061447	97.559265
141.056763	78.609177
141.068558	249.433929
142.080032	60.644207
145.062469	90.21386
148.047623	60.296406
151.037247	37.76276
151.05423	111.587341
152.060211	317.281586
154.064041	213.505264
156.056244	57.081074
157.055984	15.013808
159.080185	72.153976
161.050629	62.768963
165.068054	56.666447
165.072937	50.35804
166.064468	488.348389
167.073181	1553.658203
167.086639	44.608551
168.054672	106.908005
168.073059	19.855793
168.080505	2581.596191
169.065659	68.552666
169.097031	41.140545
171.043076	78.315262
173.060089	36.84866
174.068497	40.145161
179.072296	96.228676
180.077377	134.842407
181.086624	47.979881
182.061172	121.604271
183.046051	42.969673
183.068893	137.37648
183.077927	27.022333
184.052246	104.533546
184.075424	99.703766
186.08992	62.195866
187.063644	65.930237
195.063354	85.594818
195.069565	136.781662
196.052765	71.334702
196.076767	590.892334
196.083374	48.319523
197.084183	155.778503
198.055206	96.375488
198.078705	37.339539
200.070602	28.826347
207.064651	38.188595
208.039413	21.058224
208.076767	41.978767
209.085144	56.319054
210.092514	359.859741
211.036774	34.837139
211.072037	92.966591
211.075104	34.748993
211.992477	15.374253
212.056992	94.354668
212.07016	7524.960449
212.085007	109.857895
213.08287	252.646179
223.061203	281.338379
225.079544	176.329529
226.051056	72.797226
228.101349	68.754875
237.078888	36.711075
238.085983	1229.861938
238.09903	80.49881
240.062637	105.986923
240.068329	140.367279
240.094818	94.323547
240.104324	367.448547
241.073196	2042.518921
252.068283	47.983452
253.069839	30.001724
256.057434	76.307808
256.092041	45.857414
256.097748	66.035469
266.083466	53.548599
269.06778	2063.394775
284.070465	116.664963
284.091644	35609.476562
284.111084	187.721741
285.069	18.818335
285.245331	41.712128
285.349548	15.174739
285.476379	24.922964
285.510864	25.028873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225975
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225975
SCANS=14492
79.021294	44.056877
305.037384	29.283144
305.044342	85.945892
376.081543	148.56131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225976
PEPMASS=354.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225976
SCANS=14493
42.035046	44.012642
43.018726	344.430573
44.050407	1526.815552
44.056938	103.830811
77.038628	169.909363
80.057442	22.358183
90.054939	725.074951
103.014465	43.081989
103.054314	2940.615479
103.065178	108.021866
105.071693	75.725861
119.048546	257.483704
130.995193	56.990788
131.048767	5732.263672
131.056671	49.267487
131.064621	46.438602
135.043945	1731.244751
135.052948	26.372478
149.059128	82.111389
159.043091	195.656845
161.05986	3815.574951
161.07486	52.579033
189.054382	7262.678223
190.06543	61.012661
223.042435	4281.01123
223.055405	23.509048
225.039551	150.342987
266.084534	75.021896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225978
PEPMASS=341.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=934628-27-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N
INCHI=InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
INCHIAUX=YCLREGRRHGLOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225978
SCANS=14495
42.034966	886.235291
51.024124	124.860008
54.033855	325.719727
65.038651	309.258453
67.054703	330.079376
77.038925	4601.860352
77.046837	39.098297
79.054619	1719.391724
79.060379	175.898056
80.049782	637.757263
91.054276	4189.848633
91.061653	139.216248
92.049118	824.500427
93.057709	906.741882
93.069878	4557.02832
95.049881	328.135773
102.046043	240.940491
103.006577	65.510857
103.036247	72.534088
103.054153	7844.651855
103.062683	244.223267
104.063118	58.129982
105.045677	158.967117
111.026405	718.024109
118.065453	489.599274
119.071465	747.667847
119.745583	82.77771
119.809128	52.763485
120.024635	106.20018
120.037628	76.550591
120.046516	83.75573
120.06501	194.698425
120.071098	123.625656
120.080864	99690.835938
120.089104	52.780704
120.094032	1533.397095
120.398323	85.338043
120.560364	17.188942
120.666412	13.534024
120.711693	15.81496
120.799919	15.51469
121.053596	62.310528
121.064407	101.20549
121.130791	25.081778
121.16349	18.730473
121.208588	21.375011
121.271431	14.820521
121.280815	22.876081
121.304291	11.162737
121.372765	11.178678
121.736809	12.204917
122.079788	13.917451
230.100616	31.049055
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225979
PEPMASS=567.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone metasulfobenzoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1
INCHI=InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)
INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225979
SCANS=14496
133.610336	23.0
206.972	179.0
206.978775	114.0
211.093369	107.0
213.126862	87.0
567.162964	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225980
PEPMASS=545.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone metasulfobenzoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1
INCHI=InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)
INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225980
SCANS=14497
77.038513	46.699627
81.033844	23.409
81.069649	135.119553
85.06501	32.368343
91.05484	165.623764
93.068542	67.604439
95.085167	43.505688
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105.070335	56.043045
107.08609	176.718445
109.028297	104.873688
111.08152	53.956085
119.086082	175.952454
121.064537	455.44754
123.082054	72.311539
129.069672	76.140274
131.089005	33.558178
133.062744	33.680256
133.067749	32.425251
133.101181	95.712112
135.07962	133.250839
135.085754	41.327927
145.065002	120.992561
145.099823	45.637356
147.08078	1243.922729
147.118195	78.337059
149.095627	20.322874
155.085632	64.85585
158.074265	17.109491
159.082169	11.658777
161.094299	68.485298
163.074158	33.999126
171.081436	449.601349
173.092514	177.732147
173.096329	315.839996
175.006378	39.721691
184.990402	2056.849121
185.002625	79.268112
185.099426	34.870293
186.099442	67.097191
186.986404	71.723358
187.076309	12.517754
191.080948	23.414095
196.090149	37.461456
197.098053	75.340904
199.11528	76.616821
213.089767	36.648808
213.128983	53.45607
223.10733	23.130022
223.113724	271.134796
227.142548	99.666824
237.128677	109.004105
239.141327	247.944839
242.995438	68.53907
249.12677	26.49136
251.144287	41.631794
261.161865	44.539265
263.147278	23.525114
264.153229	24.766136
265.158844	350.374023
266.167236	48.911045
266.174072	34.911503
275.145569	24.800236
279.141052	45.225883
279.17514	116.581429
289.158417	222.504425
307.168396	204.094131
325.17923	13.412248
491.148773	71.180748
527.17334	36.456482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225981
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitiglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1
INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225981
SCANS=14498
37.008968	23.630192
39.024681	42.285831
43.055199	78.681389
53.038429	35.045422
55.054924	454.949799
65.03965	64.692513
67.054649	3332.78125
67.058327	20.295174
67.062378	115.207565
69.069565	172.843445
70.030235	19.124748
79.053696	261.425293
79.058525	39.76503
81.070351	993.111267
81.078461	14.565814
82.029541	28.024057
83.086037	374.685272
84.042854	21.460783
91.054382	1418.417603
91.06636	17.690403
94.078217	38.303612
95.047813	40.370522
95.085541	820.149109
95.092247	31.884327
97.100227	36.375771
107.085426	302.123505
109.064583	59.236923
109.101151	2857.787598
109.109245	62.494347
110.096275	11.182413
115.054367	364.333527
117.06971	3237.481934
123.079742	79.79834
124.112602	514.349609
124.12075	13.609991
126.12767	3907.067627
126.136185	27.44511
127.053917	117.367882
129.068832	69.63562
131.047882	58.385399
134.092651	30.266651
145.064819	3902.930664
145.074707	88.328506
147.080185	24.087631
152.107101	826.59021
155.060318	30.498371
173.059982	1786.523926
173.065628	29.407206
174.070572	18.36491
174.091125	50.464355
190.086044	302.33847
270.18512	1171.56189
271.180328	17.720726
298.180634	3001.92334
298.188965	24.159004
300.188904	32.723953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225982
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitiglinide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1
INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225982
SCANS=14499
83.048813	19.85881
91.053612	98.266212
145.064804	196.452545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225983
PEPMASS=384.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tandospirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
INCHI=InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2
INCHIAUX=CEIJFEGBUDEYSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225983
SCANS=14500
42.034061	36.901707
53.012863	32.621071
53.038498	51.345829
54.034542	51.898205
55.018394	82.54808
55.055115	164.583618
67.054718	76.22757
72.044876	164.365875
78.033859	143.742615
79.02903	336.732361
79.054459	1144.422485
80.014305	35.204567
80.04995	538.223816
81.045227	184.261581
82.02887	100.293884
84.044502	453.008942
91.054176	61.437855
93.069244	499.743073
95.060692	667.314331
95.086472	11.894614
96.044563	67.658897
96.055908	313.458618
96.079941	65.426964
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98.060501	118.337532
98.096512	340.596741
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100.038872	33.558937
105.069885	64.471062
106.04084	165.20726
107.084747	361.747101
108.066628	59.258297
109.061012	64.959496
120.056358	179.286636
120.080833	1022.183899
121.065163	425.581177
121.07547	92.80864
122.049271	75.351364
122.071289	16020.642578
122.081139	104.650703
122.089638	87.459808
122.096375	156.485916
123.070244	149.94548
123.297874	14.883997
126.090591	76.182434
132.962189	11.77916
133.064255	104.93409
148.075684	163.750778
148.086853	2421.39917
150.091476	602.745667
150.102264	1526.342407
162.092453	49.88232
165.11467	149.854568
166.086212	2230.765137
167.016403	10.1584
178.086655	1825.494507
219.161606	52.23597
220.133163	2069.249268
221.145798	46.145058
263.165283	83.082954
263.175171	1683.116333
289.191772	268.226532
341.19751	244.45636
382.227325	77.126839
384.239471	10182.104492
384.257477	79.004738
384.273773	12.938362
385.259552	85.845596
385.435364	12.795837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225984
PEPMASS=317.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Suloxifen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN=S(=O)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C18H24N2OS/c1-3-20(4-2)16-15-19-22(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3
INCHIAUX=HSOWGTFAGFRXKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225984
SCANS=14501
42.034161	585.979065
44.049892	5999.415527
65.038177	214.31604
70.06514	398.101868
72.080719	14700.712891
72.089661	109.436653
77.039185	176.046066
78.046021	75.025665
86.096169	707.806091
91.054634	65.095551
93.0326	67.056114
96.002853	85.305443
97.010445	552.626221
100.093369	40.617073
100.112015	38785.804688
100.123001	121.636017
100.254051	74.189072
100.841484	28.121597
102.011505	30.514656
109.010704	932.222839
125.005615	505.893341
141.069046	127.310837
154.07811	86.735397
171.025818	55.415142
174.049896	59.437397
185.040588	458.814056
186.049576	2867.043701
202.046234	73.498291
203.05246	934.093445
244.079559	3127.766113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225985
PEPMASS=496.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mibefradil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2c(ccc(F)c2)C1C(C)C
INCHI=InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)
INCHIAUX=HBNPJJILLOYFJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225985
SCANS=14502
55.054096	50.088024
58.065357	88.401825
69.071274	144.586487
72.081665	37.017506
83.087135	75.609314
84.073624	24.029955
84.080719	3935.363037
131.059753	123.794418
133.041504	42.294819
135.060532	777.835327
146.053909	36.288425
147.057114	87.225517
147.061371	189.818436
149.07547	53.979485
157.076157	728.316956
159.091599	13095.980469
159.104477	50.821674
159.110031	51.424759
159.120834	23.091919
160.068344	55.393688
161.076141	533.296448
173.077881	44.483967
175.092087	433.390228
190.134476	642.11084
202.134109	5617.678223
202.144958	29.435678
203.128799	168.230728
203.242783	10.032673
217.139511	242.160706
406.265533	951.363037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225986
PEPMASS=568.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225986
SCANS=14503
43.01923	172.628601
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195.14946	143.921005
196.079193	123.567802
196.134567	99.380371
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198.066986	50.73727
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205.144714	57.14209
220.097519	151.869751
239.211746	1692.354736
239.224533	81.237427
251.213379	174.305573
265.227142	137.85498
290.232178	131.603928
298.165283	96.21109
312.100586	55.035217
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326.153992	70.754349
330.071289	79.615334
330.11615	49461.566406
330.138489	1338.773315
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330.653748	79.46315
332.103851	106.848465
332.123627	50.175613
333.199829	258.385315
399.23291	157.153275
399.246857	2114.675293
434.280975	58.590042
449.230621	249.175171
450.226044	66.194748
450.236969	60.193935
466.229645	48.056526
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467.190277	56.74567
467.214447	302.31662
467.237305	40569.996094
467.26236	850.306885
468.220459	199.172867
469.219818	295.238922
469.230103	47.088524
469.245148	107.111427
495.235321	64.49015
512.257324	135.483215
513.263245	57.423317
568.321045	6691.327637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225987
PEPMASS=611.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225987
SCANS=14504
58.064575	110.49955
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84.06427	46.000351
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111.092079	593.854736
113.107552	222.480438
123.081169	47.720821
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141.071274	75.452904
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152.062027	5837.530762
153.055634	45.567413
153.076736	33.639648
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165.060303	144.477417
165.069763	6660.541016
165.084076	165.674637
166.092636	32.206718
166.108078	51.169727
166.681427	39.385303
166.699921	29.164255
166.715668	39.772594
166.728302	48.879047
166.808914	62.902779
166.846451	30.868876
166.90184	20.807617
166.954498	29.235439
166.976517	20.889482
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167.020493	49.267143
167.02858	47.599274
167.03952	125.861206
167.047729	63.008499
167.054993	157.246994
167.066116	227.36055
167.075668	47.708942
167.085648	240491.53125
167.101715	10543.801758
167.19664	261.06488
167.205872	76.378998
167.223511	14.412179
167.280746	63.332874
167.298065	24.452734
167.310852	19.923489
167.354919	19.678928
167.399216	22.429707
167.460999	476.311615
167.468521	340.844299
167.475449	19.684586
167.633499	12.499007
167.679459	45.96505
167.793686	15.611204
167.813354	31.881758
167.820969	15.078404
167.827682	54.201138
167.87236	15.94852
167.929993	25.143433
167.937927	57.9282
167.950089	13.47095
167.956284	20.633011
168.006409	23.252321
168.043762	28.073076
168.076614	51.296936
168.112244	30.858307
168.167221	14.916943
168.173141	14.905854
168.178146	27.136232
168.2034	24.664804
168.240952	13.589375
168.268173	19.829617
168.28537	24.484123
168.301315	19.723564
168.363815	20.261538
168.456253	31.227966
168.500778	25.356943
168.573975	33.58007
168.655594	14.495325
168.770813	35.567413
168.796524	29.130373
168.817566	18.877747
168.840546	14.645267
168.856155	13.404765
168.938187	24.049656
169.039474	27.703434
169.066025	78.167847
169.082367	66.971474
169.15036	15.418047
169.213699	13.163817
169.235794	17.507835
169.701141	26.147501
179.057373	20.609995
269.102081	60.390495
283.072662	90.797615
315.085724	60.756638
315.097443	1448.034424
315.112671	30.850792
331.092163	44.308598
359.123077	255.540817
360.128418	41.533825
411.16568	73.626831
443.195282	188.811691
444.198517	102.06546
610.272949	68.245216
611.28302	35.687321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225988
PEPMASS=503.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-604 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1c(NC(=O)CN2CCN(CCSc3nc4ccccc4[nH]3)CC2)c(SC)nc(C)c1
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INCHIAUX=VGGMTOYKEDKFLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225988
SCANS=14505
42.033882	81.024078
56.049858	373.060974
68.049644	200.464539
70.065376	222.778137
80.048889	82.607864
82.065247	777.387756
83.061325	262.162262
83.072929	58.619904
84.080589	332.806732
96.067818	66.325165
96.075508	27.34819
96.081123	189.380692
97.076141	2594.940186
97.170853	54.812428
99.091156	224.990372
109.07518	47.035984
110.083046	59.161533
111.091606	546.10144
112.099525	2552.539551
112.108376	168.28566
119.061958	100.541771
125.107224	4141.257324
151.031418	152.189377
161.07132	65.359634
165.043762	72.670181
177.041763	40.892509
177.04866	1141.298096
183.006485	179.837585
193.042587	164.56781
201.052628	133.378525
213.051178	184.191483
226.022476	1551.741821
227.032486	189.443329
229.028885	97.44799
241.046188	9951.320312
242.147171	30.836519
243.041885	538.670959
305.143036	41.402988
324.106964	223.181259
327.137573	129.250031
353.146759	3096.910156
353.161072	118.198555
353.168182	78.510612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225989
PEPMASS=381.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WAY-181187 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
INCHI=InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
INCHIAUX=RYBOXBBYCVOYNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225989
SCANS=14506
69.974892	114.386162
77.038368	116.153336
83.989883	62.24614
86.006279	57.676563
91.055046	113.840218
95.990097	3118.861084
101.002777	24.438883
103.054802	155.00177
104.05014	103.604004
105.070099	60.247719
111.000565	444.157928
112.98983	381.067017
115.00528	302.360748
115.054024	1731.734375
115.06514	73.877632
116.048302	208.372345
117.001053	68.538483
117.056938	669.680969
124.008911	649.021118
124.014282	128.933838
126.995598	275.71936
130.065155	14012.75293
130.070938	62.087109
130.080826	83.943916
131.059738	375.634338
131.514496	12.53593
131.969437	82.213585
132.080673	2186.999268
132.089203	167.446472
133.370789	51.1749
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140.048981	231.144913
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142.064896	9353.884766
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143.058273	131.756012
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144.96199	6536.556641
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154.064331	43.571281
156.962234	2505.443359
156.973694	23.795326
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158.960144	522.37384
158.978119	6234.061523
159.0914	7598.973633
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160.049744	17.300303
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204.926163	117.156898
220.924255	5485.689941
220.940323	16.47998
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222.921127	741.975769
222.931427	40.664993
222.940613	1362.804688
223.054535	621.513977
224.937546	314.067841
252.056915	85.412216
264.058044	473.292877
281.084808	54.908195
288.037323	113.637878
300.034515	629.074829
301.044098	50.681881
316.023529	28.826218
351.996735	1039.993652
352.017639	64.018623
352.986298	89.836418
363.998871	390.676636
365.984985	42.254894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225990
PEPMASS=520.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
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INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225990
SCANS=14507
74.040138	395.646301
78.033699	101.841148
94.046074	3165.177002
96.044579	104.806831
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132.05983	71.113197
141.020065	190.204819
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148.055115	85.318123
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160.054581	112.756615
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177.0242	201.966141
188.052765	139.511765
195.031998	1057.266113
197.028778	238.45163
203.062012	123.925179
205.077316	3979.457031
207.032242	103.342682
223.026932	3401.431152
225.024078	691.66626
231.052963	135.018463
271.088562	931.651123
298.058807	56.325378
299.082672	4604.487305
311.077972	78.675461
311.084778	88.601028
316.06604	1078.335205
318.062805	157.450897
392.122284	2743.617188
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409.08371	129.738632
411.083557	57.798367
502.127747	563.872253
504.118652	28.872797
520.134949	212.530151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225991
PEPMASS=542.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H5XZ7LKC6C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncc(Cl)cc1)C1CN(CC(F)F)CC1C(=O)Nc1c(F)cc(-n2ccccc2=O)cc1
INCHI=InChI=1S/C24H21ClF3N5O3/c25-14-4-7-21(29-10-14)31-24(36)17-12-32(13-20(27)28)11-16(17)23(35)30-19-6-5-15(9-18(19)26)33-8-2-1-3-22(33)34/h1-10,16-17,20H,11-13H2,(H,30,35)(H,29,31,36)
INCHIAUX=DVMCMTVFXINJGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225991
SCANS=14508
321.063568	276.290863
333.06665	43.435471
414.108948	151.225311
542.093994	57.711842
542.119263	467.638916
544.103149	25.675045
544.115723	117.97393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225992
PEPMASS=284.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BY-1949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)C(C)=Nc1c(ccc(C(=O)O)c1)O2
INCHI=InChI=1S/C16H13NO4/c1-9-12-5-4-11(20-2)8-15(12)21-14-6-3-10(16(18)19)7-13(14)17-9/h3-8H,1-2H3,(H,18,19)
INCHIAUX=JTZGDJSJVQONAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225992
SCANS=14509
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223.061066	241.374069
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240.056976	39.961758
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240.089645	15.815582
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240.110611	71.026161
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266.075653	49.308876
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267.084625	51.694496
269.059052	18.100355
269.067993	1714.537842
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284.015869	11.36844
284.03656	63.735943
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284.091492	27809.652344
284.110718	106.165466
285.117981	11.993192
285.190704	16.190046
285.268433	14.124041
285.551605	19.121304
285.605011	16.477186
286.227631	10.321809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225993
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225993
SCANS=14510
305.041656	102.441635
305.049896	114.957565
376.082611	153.321198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225994
PEPMASS=354.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3081031 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NC(C)C(=O)O
INCHI=InChI=1S/C16H19NO6S/c1-9(16(20)21)17-15(19)12(7-24-10(2)18)5-11-3-4-13-14(6-11)23-8-22-13/h3-4,6,9,12H,5,7-8H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=OTUJEVZWPDGAEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225994
SCANS=14511
44.022026	94.0
44.049484	1268.0
44.055378	91.0
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77.039169	82.0
89.456146	102.0
89.882988	70.0
90.054802	801.0
103.054962	2864.0
103.069756	12.0
103.911781	53.0
104.079956	22.0
104.153671	28.0
115.05352	117.0
131.04895	3779.830322
131.054199	376.169647
131.071075	94.0
132.402969	15.0
135.043198	1277.0
135.058319	88.0
135.089355	33.0
147.043274	245.0
150.028122	91.0
160.048645	173.0
161.059616	3077.914795
162.136505	20.0
163.730316	22.0
174.032364	116.0
177.053833	69.0
189.04541	80.0
189.054688	4052.0
189.06929	135.0
190.388824	11.0
191.057953	181.0
191.517395	35.0
199.060684	94.0
222.92572	11.0
222.991394	22.0
223.04213	3021.50415
223.284653	33.0
225.036499	139.0
238.935898	92.0
266.082397	107.0
1252.595337	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225996
PEPMASS=341.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=934628-27-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cn2ccc(OCCc3cccs3)cc2=O)cccc1N
INCHI=InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
INCHIAUX=YCLREGRRHGLOAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225996
SCANS=14513
29.482203	35.096405
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120.030701	46.650635
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120.080681	97992.65625
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120.718674	19.085951
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120.73938	11.446098
120.750381	11.333537
120.778923	34.759098
120.799866	19.752512
120.820229	28.248892
120.841293	11.0209
120.853134	30.123846
120.902588	29.368059
120.912697	38.335274
120.936203	16.524879
120.968605	30.579344
120.973923	10.879007
121.004814	15.755267
121.076225	408.239288
121.09343	64.123459
121.150871	21.704309
121.174965	18.049852
121.222443	12.899166
121.273857	13.217493
121.381584	25.288099
121.395805	32.346954
121.435234	15.291916
121.492081	36.369362
121.552956	21.473396
121.836418	16.194681
121.948547	11.985299
121.974602	17.35071
184.115524	49.231201
230.099915	23.039387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225998
PEPMASS=567.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone metasulfobenzoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1
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INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225998
SCANS=14515
42.130589	11.0
44.464973	87.0
567.262573	54.0
596.477905	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016225999
PEPMASS=545.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prednisolone metasulfobenzoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)c1cc(S(=O)(=O)O)ccc1
INCHI=InChI=1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)
INCHIAUX=WVKSUFYQOHQCMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016225999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016225999
SCANS=14516
69.033829	52.217628
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115.054199	29.514273
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121.065353	685.697693
121.071594	99.108315
125.0625	46.224274
133.066116	52.070892
135.080429	139.626022
145.063583	50.563
147.079865	1027.879883
158.069763	38.747509
159.082245	90.632195
171.081299	429.219604
173.096298	282.406158
184.990173	1816.230103
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187.110672	47.920631
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223.11171	445.581635
225.12822	65.169174
231.080978	56.998886
238.132996	28.566463
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241.161194	36.254402
264.149078	39.285904
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274.135284	86.088631
276.144318	22.061991
279.175232	103.033455
281.14566	24.111382
289.148254	29.739788
289.157837	318.344116
307.168701	187.025009
491.15329	31.325861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226000
PEPMASS=338.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitiglinide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1
INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226000
SCANS=14517
95.087257	28.843395
213.053314	185.29129
338.174072	110.952255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226001
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mitiglinide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1
INCHI=InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
INCHIAUX=WPGGHFDDFPHPOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226001
SCANS=14518
39.023167	84.126915
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91.054214	1769.628784
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96.042938	21.253069
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105.032867	56.848812
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115.054665	454.972839
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117.055084	34.456497
117.069908	3495.134521
117.08342	11.984201
117.090202	54.921593
123.081535	57.011055
124.112122	540.004333
126.127754	3828.15332
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131.081589	40.218304
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152.107239	899.122681
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162.093521	36.184715
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173.059937	1873.913696
190.086258	559.955688
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270.185883	999.692749
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298.180664	3119.907471
298.197998	32.080608
298.201935	22.60376
299.17334	43.0359
299.190735	65.319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226002
PEPMASS=632.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efonidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226002
SCANS=14519
39.022919	340.115479
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255.076584	1883.936401
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343.098633	177.235672
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363.071198	473.290283
373.096191	855.348694
375.121338	429.176514
377.126312	242.6409
387.112701	356.254761
388.11853	5151.376953
391.100952	75.479874
403.105713	81.782837
404.946747	39.386131
405.011414	69.369415
405.121674	74337.851562
405.144745	2509.598633
405.26532	17.436968
405.424103	101.249489
405.503174	27.651484
405.678375	30.474581
405.716919	108.37291
405.942322	64.615005
406.251953	41.133999
406.363892	37.174259
407.006165	16.694387
407.073425	24.217161
407.602783	20.954453
407.846283	47.957096
408.2659	30.97603
424.135284	58.217163
449.147247	15595.571289
450.617828	23.0
495.163757	122.234558
632.251221	249.05748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226003
PEPMASS=654.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efonidipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cc([N+](=O)[O-])ccc2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1
INCHI=InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
INCHIAUX=NSVFSAJIGAJDMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226003
SCANS=14520
43.018047	59.583965
91.054199	10983.306641
91.79303	20.798491
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103.054138	144.726471
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210.100769	80.11013
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210.128235	5533.289062
210.145737	66.46904
277.142242	38.716164
445.113403	336.009155
458.11734	73.767189
654.233948	1639.030273
654.278137	23.464996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226004
PEPMASS=476.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(Cn2nc(-c3cc(C)c(Cl)cc3)cc2C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1
INCHI=InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(15-24(32-33)21-10-11-23(30)19(2)14-21)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)
INCHIAUX=GCPSYQZTPNIILP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226004
SCANS=14521
67.054207	122.831612
77.038307	767.159363
79.054268	1326.267944
79.061554	76.918686
81.070053	1346.707886
95.086914	202.964844
103.054192	903.092102
105.026588	98.568169
105.060272	74.677078
105.069611	42000.414062
105.080528	407.273926
105.367043	19.953108
105.697121	16.050789
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105.943306	22.375622
106.006081	24.972221
106.063507	32.920578
137.132248	268.360413
219.030914	546.399353
236.057739	534.840149
238.05545	70.349594
251.046188	56.041359
372.184387	340.510925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226005
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226005
SCANS=14522
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124.052017	58.395264
124.112808	59462.628906
124.12587	395.862762
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125.171516	29.737619
125.639725	13.09765
125.789833	24.077061
126.228821	40.585632
140.106903	980.983643
142.123322	3372.598145
214.157715	408.568298
221.104401	70.034019
259.154999	295.445953
260.165283	1196.873413
290.159698	129.641876
290.175385	38888.289062
290.19574	438.514618
290.681061	23.046375
291.118958	45.062771
291.469025	45.011318
291.818146	16.799471
291.884613	28.428835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226006
PEPMASS=314.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Pyridazinecarboximidamide, N-hydroxy-6-(4-phenoxy-1-piperidinyl)- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=NO)c1nnc(N2CCC(Oc3ccccc3)CC2)cc1
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INCHIAUX=CVCSXPUVXCTFBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226006
SCANS=14523
39.03017	142.309952
42.039997	86.940544
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296.156006	84.784515
297.134399	1797.406494
314.161285	6040.321777
315.153137	159.957047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226007
PEPMASS=312.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YSTAPDGDOHWKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226007
SCANS=14524
32.404987	11.0
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312.215332	141.0
312.2323	4383.142578
314.121979	13.0
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527.831848	11.0
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857.108765	11.0
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1262.381104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226008
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MC-4R Agonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZCWVNCMFYHPHCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226008
SCANS=14525
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548.25708	18.025391
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549.250549	26.415026
549.901062	26.947966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226009
PEPMASS=313.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzindopyrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1
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INCHIAUX=VRJCKJKZCZLXBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226009
SCANS=14526
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220.0616	41.295719
220.112274	30108.269531
220.129272	91.818253
220.984787	14.06118
221.089859	36.776852
221.132629	74.139336
221.152924	55.465488
221.200134	15.771375
221.232346	13.402556
221.23912	26.309778
221.247772	11.217711
221.462219	30.503242
221.526291	15.76085
221.745651	17.905508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226010
PEPMASS=490.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-6586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3
INCHIAUX=HHVCXSOKQHQGFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226010
SCANS=14527
39.029472	26.041067
44.055439	75.177887
64.227959	28.91436
65.041321	379.580688
65.048882	39.505711
66.044418	42.952866
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71.062943	116.166016
83.235092	23.310011
85.754433	25.851074
90.921532	27.320562
90.942642	58.165504
90.964981	47.788467
90.990944	24.365658
91.011375	33.453484
91.019737	102.607445
91.026932	57.286541
91.034882	46.163326
91.043297	74.101967
91.055923	126599.835938
91.067215	3166.401123
91.13681	29.082598
91.326561	26.387949
91.332527	375.729095
91.338478	317.387817
91.521996	31.141327
91.529167	20.191769
91.641602	22.811972
91.658012	26.332357
91.676865	22.660795
91.715446	17.028629
91.741989	16.483902
91.852737	19.419458
91.861061	18.379953
91.880745	19.600542
91.921097	28.124094
91.931412	19.990686
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91.97155	31.98867
91.984291	20.00354
92.005249	36.020123
92.039772	36.503059
92.049095	27.841936
92.076363	29.047852
92.102402	21.094406
92.121017	19.887711
92.203415	17.96081
92.236389	19.160435
92.602737	18.714487
93.371109	17.203218
103.054482	56.938732
105.070473	91.096451
106.066071	1197.651855
106.074265	46.660454
118.065994	98.629707
120.081718	190.072067
134.058792	32.672436
134.080215	23.58164
134.096695	26333.824219
134.107635	115.340775
134.113342	45.226719
134.277069	16.746475
134.954727	16.943342
134.970001	20.25679
135.091141	93.201332
135.10878	85.726257
135.116852	47.375893
136.093399	43.158409
147.091202	155.378082
159.092255	25.756199
165.07962	54.308804
176.117722	1203.593384
176.123779	33.95953
208.073318	27.27631
209.084885	23.059286
210.090668	28.295652
211.092606	45.985111
211.099365	27.371725
226.087173	49.432983
233.089905	22.236439
248.102829	23.153883
255.074936	36.331158
268.095367	73.750702
269.105713	114.804939
270.106445	36.529854
271.071991	24.7003
277.13031	69.098961
283.073364	56.904327
298.094849	52.783546
299.095612	31.914553
301.117493	72.60424
313.079224	81.943069
313.084564	23.122072
315.097931	1753.613525
315.114502	55.193317
316.104279	23.770931
326.114105	55.93935
330.106415	30.416164
369.121674	60.931587
370.122131	23.397573
382.148926	72.199295
398.146851	17.435074
399.153656	44.378841
400.158081	28.909506
458.182922	25.97208
1082.005249	25.080246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226011
PEPMASS=444.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-43-8857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1
INCHI=InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
INCHIAUX=ZCCMELPMDDSRHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226011
SCANS=14528
73.049477	101.573753
102.034828	20.415453
103.04155	16.358093
119.060905	191.540894
120.044586	13.866064
120.068947	353.594482
130.028473	91.456764
147.055328	700.890076
147.062637	34.944141
148.062958	50.846088
149.046005	10.096399
151.03952	11.656495
178.09671	13.073409
270.098663	20.635632
340.121338	11.455349
340.128815	50.397129
340.134857	17.696045
341.019165	28.847752
386.135956	24.171591
444.136719	41.72316
444.141571	195.091324
445.148987	18.167686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226012
PEPMASS=407.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DA-6886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1
INCHI=InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
INCHIAUX=AULLTYAISZREAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226012
SCANS=14529
28.087204	10.295457
56.053856	424.021851
70.068291	385.294922
78.0373	218.067917
81.070488	154.295456
82.066139	398.022858
82.075188	69.977325
84.082314	371.862885
90.035439	540.340637
91.056633	79.52272
92.051285	359.181091
96.081848	472.521515
100.076096	211.0224
109.086716	105.295364
110.071907	3411.100586
110.09758	2032.452637
113.005592	112.500137
120.044373	257.317657
125.121841	149.86351
126.010902	1557.592041
128.008606	500.726379
128.02597	991.884277
136.110657	150.818268
138.12764	911.612366
140.998657	2207.536133
142.994461	655.134766
153.139816	182.886185
154.004852	554.067627
155.154419	280.499695
156.02037	410.521759
156.13916	167.863419
158.019653	100.886093
168.977844	80.522537
168.992767	1018.320129
170.034393	216.22699
170.988647	269.476929
181.131958	288.158508
184.001663	152.817902
184.016251	62443.40625
184.032242	391.060364
185.402374	31.045525
186.013382	11278.439453
207.160904	433.885376
224.18602	196.386139
267.089508	126.659386
281.107391	494.40799
310.131927	893.991333
312.129822	259.159058
323.142761	99.47728
336.151123	98.22744
338.163025	8227.291992
339.187469	112.863335
407.19635	1625.327026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226013
PEPMASS=296.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=114460-08-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
INCHI=InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3
INCHIAUX=AQTITSBNGSVQNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226013
SCANS=14530
44.055553	378.23938
51.028095	700.664856
54.038464	100.934097
65.04203	1251.170166
75.02523	263.471863
77.040962	8232.200195
78.035881	292.503998
79.056389	738.71637
80.051971	306.661285
91.041992	134.911972
91.055344	1234.477661
92.051048	2639.536133
94.06646	817.593018
95.050034	310.060059
101.040184	689.647583
102.034813	2215.945801
102.048401	156.003403
103.055092	5096.265137
104.050491	3638.961426
105.03363	377.879852
105.045914	413.454224
105.071503	178.738693
106.066109	1439.232788
107.060265	134.275864
108.068787	1127.865845
115.054802	527.778137
116.047157	238.380447
116.051048	337.219757
117.058678	1331.194946
117.070137	154.966232
118.030037	131.846817
118.053276	4089.753906
118.065956	4023.926025
118.07502	103.254974
119.048416	204.208008
119.060631	4714.45459
120.04715	96.745399
120.081589	833.063904
121.07637	144.594574
122.037422	160.104019
122.071487	793.414734
128.042191	90.811325
128.049515	8662.316406
128.060349	159.282608
129.04332	264.761536
130.029083	3303.113037
130.065338	7937.963867
130.073578	188.045212
131.038574	147.323166
131.049347	2525.216553
131.061111	1102.286499
132.045044	1447.249634
132.080215	433.208893
133.068008	187.469711
134.037781	173.691147
135.044373	916.06311
141.033524	86.577003
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150.05397	262.727722
155.060944	126.142891
155.071777	82.434113
156.044296	1094.892212
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160.039047	22919.480469
160.052094	309.083984
160.086411	580.494141
161.059525	2437.101074
162.054367	2275.897949
163.050476	108.388374
165.071121	314.837921
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174.066986	518.569946
175.086533	86.794327
176.070969	479.084259
178.06546	486.493958
178.085876	389.304993
180.081268	1483.511719
186.055099	3993.901367
187.050385	516.088318
188.057587	2099.64209
188.070984	10467.515625
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194.097336	104.185524
195.091751	2891.226074
195.10762	115.483742
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203.081268	2463.361816
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206.055405	94.916122
206.086685	118.364296
208.072266	83.699402
208.111816	222.039612
209.062775	325.005676
209.083237	232.074356
209.114044	114.037148
221.106796	231.511917
222.062408	102.825111
222.086395	126.614395
223.0867	3252.754639
223.100739	88.616882
224.070282	151.994949
225.104584	132.970581
226.084259	201.510986
236.069794	420.589203
236.108185	216.529709
237.078781	4267.35498
237.098022	80.597038
238.086578	5595.405273
239.081848	241.002365
249.097778	135.473129
250.076996	143.201202
251.093567	124.668404
252.088989	652.625427
252.103134	239.075851
253.097321	33861.878906
253.115952	170.886108
255.111343	602.342346
263.078827	124.823219
264.08606	190.049576
265.109161	249.284515
266.117432	1250.381958
266.128571	238.044357
267.100159	150.004562
279.112091	2577.226074
279.130768	89.048378
296.139771	47548.667969
296.161621	305.715424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226014
PEPMASS=325.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odiparcil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2
INCHI=InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3
INCHIAUX=JRHNIQQUVJOPQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226014
SCANS=14531
45.03875	131.096832
55.022095	1092.084473
57.037807	2903.008789
60.979771	58.462765
69.000107	2050.692627
73.031601	224.269409
75.028336	88.93158
77.010124	30.986643
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91.055489	1575.127441
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101.005775	124.508759
103.023148	306.077972
103.055496	4685.452637
103.841858	28.91066
105.070976	7698.850586
105.080292	263.41861
107.050415	366.609131
115.055069	1008.627686
121.065323	9244.950195
131.048401	567.571045
133.065872	896.032227
135.043259	37.671055
147.045227	93.889366
149.06015	825.287964
177.054871	42312.804688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226015
PEPMASS=273.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ST-1535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
INCHI=InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
INCHIAUX=CYYQMAWUIRPCNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226015
SCANS=14532
38.008835	31.206955
42.040462	15610.288086
42.048103	137.863602
43.035389	13645.083008
55.033867	1732.53894
57.049194	3910.7854
57.07373	591.180481
57.724911	24.008574
67.032272	2353.536377
68.027504	1239.178223
68.039635	126.775429
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78.011169	734.025391
80.026512	1116.667847
80.039551	224.383453
82.042046	4141.358887
82.066231	63.174973
84.057243	670.153992
84.08271	546.3797
92.025551	225.896393
93.046402	305.268463
94.041466	11349.144531
94.066307	94.871407
94.544586	22.672974
95.036583	3747.646973
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105.0327	96.737892
107.036613	915.857849
107.049309	261.718262
108.056549	457.920715
109.052124	4501.253418
110.071648	195.015411
118.041451	76.703598
119.035934	3416.794678
119.058311	180.761688
120.057968	318.94696
121.051521	2348.029785
122.04702	1222.214844
123.070358	349.633179
132.043732	417.571167
133.052109	716.474487
134.046356	487.534149
135.067078	1763.532471
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136.062012	31166.478516
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148.061096	929.704834
148.085022	70.172951
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162.078003	1395.357666
162.102066	136.165482
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176.092743	1737.61731
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186.063812	68.478584
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187.095123	313.077881
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190.09462	267.7435
190.106308	222.076065
192.125153	386.252502
201.087799	293.887817
201.109085	42.48101
202.082916	113.562096
202.096115	1119.04834
203.090897	3567.606445
203.111023	157.916351
204.124893	1085.73291
215.100266	224.304184
219.13533	5213.847656
220.368835	31.886904
229.120377	539.174988
230.102341	1436.651733
231.135406	332.01593
243.115204	117.59919
244.114166	86.581573
245.151367	1995.332397
246.146011	53435.085938
246.166229	513.536011
247.115982	51.953003
247.140244	282.531616
247.522766	12.664578
248.309967	23.951759
248.419998	14.890125
256.132019	291.098022
273.157349	37704.445312
273.178009	244.68158
274.171753	189.523087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226017
PEPMASS=334.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benclonidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl
INCHI=InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
INCHIAUX=YHEMKMZUJKPOCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226017
SCANS=14534
51.027699	1696.805176
51.035896	36.391293
77.033615	53.08757
77.040955	60273.6875
77.051605	1171.69751
77.301666	62.320301
77.779388	11.087814
78.034531	15.502724
95.050316	2656.683105
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104.892471	71.352852
104.983887	80.235451
105.01017	41.469757
105.034439	101442.851562
105.046234	2590.710449
105.051224	27.485472
105.586876	43.633034
105.643745	17.607414
105.650795	43.838562
105.712975	23.065241
105.800858	40.913441
105.807457	20.97994
105.871948	23.767622
105.882599	28.439159
106.86515	24.127014
144.96228	51.690166
148.067154	102.354225
148.075668	4987.066406
192.03302	87.726547
228.008667	1256.916382
248.002655	1824.67334
334.052063	2687.977783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226018
PEPMASS=339.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226018
SCANS=14535
51.027142	104.580727
65.041443	244.819824
70.068436	128.213287
77.040894	2901.633789
80.052681	198.645203
91.05555	13401.318359
91.067734	81.050644
91.115318	11.113153
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92.051315	44.503738
92.643555	14.8262
93.046227	785.716003
95.050415	280.679565
103.05558	3917.993896
103.064178	96.771057
105.034393	1973.899414
105.045517	123.034752
105.071274	91.352028
111.056656	93.833046
116.049713	932.997864
117.057861	2937.628662
118.028084	71.839554
118.065712	11564.543945
118.072716	89.263496
118.079704	246.381226
119.04985	418.874878
119.060463	254.469345
120.055542	156.353531
128.049591	5237.811035
128.059784	34.188362
128.066772	63.369442
130.041534	153.06369
133.077499	115.229195
134.071671	169.102158
135.092484	167.684219
144.044418	105.163361
145.073486	268.446625
145.900726	63.890846
145.98851	17.048365
146.036575	303.739685
146.047577	48.232098
146.060379	143657.59375
146.075027	2921.945312
146.176407	16.193302
146.411026	168.333466
146.418167	183.711136
146.673233	56.884331
146.725861	12.70835
146.795578	12.802535
146.879196	22.14864
146.944244	25.317696
146.989532	29.189007
147.048187	82.234032
147.079147	3661.802734
147.426376	17.441895
147.453079	38.529366
148.075333	141.385086
148.371613	10.670924
160.085571	1261.82605
160.099075	47.128796
162.073898	92.59198
162.10289	72621.34375
162.117798	829.666748
162.129486	34.991413
162.185287	18.50618
162.223389	53.865215
162.47258	51.975887
162.479782	12.70835
163.022766	11.715797
163.05452	18.726154
163.089615	13.257697
163.199509	10.079231
163.31189	26.956232
163.843292	19.44663
164.74295	14.207683
174.005325	29.088158
174.103012	1641.318848
178.086456	5842.035645
178.833374	10.079231
307.155914	1226.81604
339.179779	524.501221
340.183502	341.505341
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226019
PEPMASS=307.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1
INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226019
SCANS=14536
29.977032	52.098736
39.029942	151.396866
41.045753	374.716949
43.024265	127.681648
59.053059	2365.399658
59.063107	36.400181
65.043709	67.443886
68.999924	103.466431
79.05687	58.239735
89.039986	58.05159
90.045311	83.377853
91.055725	566.059204
95.050507	19.816105
100.509651	12.757903
102.045822	133.738953
107.053978	68.826096
111.044968	46.007233
115.054466	91.671974
116.061577	123.122208
117.034676	46.070221
117.07206	112.020828
118.041794	506.750702
123.042999	35.938709
127.055283	79.863312
128.061539	75.299446
129.034073	322.14389
129.046478	34.610199
129.068481	101.189842
130.043579	149.637894
133.028915	138.794724
137.02211	48.258919
137.058884	109.02597
141.069901	79.555786
145.065491	138.903046
146.036758	267.905701
147.082169	92.087189
149.024521	248.151581
158.036118	197.324402
163.037476	65.823685
173.059158	55.170681
174.029785	783.325317
174.069901	81.404709
175.075684	54.851723
176.046524	1314.348145
177.055786	60.532513
179.071671	155.860764
189.017807	20.390265
189.055099	48.844074
191.032455	40.578465
201.055328	207.110107
202.026581	554.211365
205.085388	459.047791
205.098724	34.677414
207.027176	228.822693
215.108002	187.801346
217.048782	141.840912
217.121887	118.05928
219.029083	3621.668213
219.039551	49.117111
219.06572	77.843536
220.004822	25.54616
220.047653	110.131226
220.055298	10.356573
221.032928	63.426937
221.080048	113.072655
229.049469	47.040413
231.06691	93.144997
232.074844	70.859344
233.046814	39.999466
243.098465	77.786766
247.061356	461.347626
249.061279	47.607376
249.075943	26847.875
249.095016	87.753555
249.195938	15.821813
249.636215	13.298953
250.069855	64.352135
250.093842	71.098541
250.226944	29.273209
250.501251	22.294323
250.538544	17.941273
250.84494	10.983823
261.074036	163.647308
261.111908	2990.814941
271.096893	652.410828
289.106689	4701.879883
289.120605	110.025185
307.11673	129.153534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226020
PEPMASS=571.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MPC-3100 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1
INCHI=InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)
INCHIAUX=CVBWTNHDKVVFMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226020
SCANS=14537
223.094803	21.307499
571.073914	232.603622
571.097534	51.268917
572.069763	56.636993
573.055847	10.857034
573.071289	324.796448
573.111816	38.019993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226021
PEPMASS=549.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MPC-3100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1
INCHI=InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)
INCHIAUX=CVBWTNHDKVVFMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226021
SCANS=14538
42.039955	135.076141
44.055508	167.901886
45.039631	939.879333
55.0219	79.982544
55.058872	416.06134
56.053741	661.162598
58.068531	53.192379
67.057228	367.077423
68.052116	103.005539
70.067833	704.802612
72.047226	40.199337
74.063118	94.159325
77.040977	43.405518
79.05687	23.263632
81.073128	134.347641
82.067444	616.153015
83.086838	266.638885
84.082512	400.81424
84.087715	46.108582
84.986351	54.275772
90.05632	131.949982
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102.057434	114.206108
102.543327	21.13101
108.040176	51.900589
108.045074	64.005363
108.081268	243.633743
110.064301	19.648039
110.097359	1467.255615
111.994553	40.91106
112.102142	21.613253
112.112679	19597.123047
112.124763	239.55687
112.827812	18.740736
113.047699	16.458664
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166.018234	2056.936523
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170.029816	41.470596
180.034912	63.563526
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286.039246	69.350601
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299.163086	347.595398
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317.173676	134.41301
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365.966095	1719.403442
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481.066345	56.669094
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503.085754	235.222916
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505.083679	294.270508
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506.064728	69.222954
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508.062317	56.856483
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534.085999	70.243851
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549.04364	16.227215
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549.091431	8689.020508
549.114685	63.581619
549.127686	54.885399
549.757812	16.454454
550.135071	39.222019
550.530579	24.209154
551.08905	11122.874023
551.112366	95.705467
551.118347	35.984234
552.119995	23.659094
553.070007	31.204174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226022
PEPMASS=303.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3504082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)19-16(21)9-15(18)20/h1-8H,9-10H2,(H2,18,20)(H,19,21)
INCHIAUX=FSCRYJCZPUSDDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226022
SCANS=14539
43.024124	681.889465
44.019283	262.557495
44.667557	11.855071
59.033184	44.294392
60.048824	44.991623
63.026791	24.79491
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78.04908	67.977341
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104.049385	137.391891
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106.04303	24.950344
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109.015846	11.783471
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131.036606	111.707886
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133.052505	365.482513
146.050858	42.071358
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148.037399	54.663342
148.06366	64.72049
149.04744	1001.57959
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149.061707	36.171577
152.060913	102.855972
153.069092	234.617828
159.031693	57.659004
170.0522	36.482121
171.059799	30.631702
172.066971	41.421314
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173.076645	293.537933
177.042313	1015.18042
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181.064774	27.397923
190.100037	36.298897
199.056839	40.538326
216.081512	417.089294
218.097137	1502.427124
226.065445	45.418472
240.084427	13.751029
242.097702	404.408783
243.092392	468.424103
244.069183	23.45006
244.074844	480.89151
244.082123	38.189312
258.095947	37.148167
268.077057	281.228638
285.103302	550.362549
285.117096	23.448727
286.087524	578.416504
286.112732	14.260854
287.084747	31.854856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226023
PEPMASS=533.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209957-47-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
INCHI=InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
INCHIAUX=ZLUOAFAJSUPHOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226023
SCANS=14540
77.040337	55.50042
89.039833	158.593369
107.049042	50.238468
111.048134	84.697952
120.044174	100.498741
128.05014	187.979309
134.050568	32.659771
137.005371	47.386978
138.015106	44.782402
152.060562	78.298889
152.064484	42.654766
155.060593	59.656311
156.042557	56.064312
163.012009	240.800125
166.065857	356.637115
170.052643	49.665195
174.070114	40.397926
179.071365	140.428467
179.078201	38.574203
180.085495	34.818165
182.058716	40.322746
183.056534	185.17778
184.067307	31.777399
185.063248	124.746696
186.071823	984.591553
198.071182	743.95697
201.058228	32.059013
201.095596	30.965412
205.054367	61.149643
214.06636	37.79073
219.03302	42.354744
219.039597	58.253567
223.046509	41.704353
225.062454	158.549362
232.04158	42.874458
239.042892	587.396729
251.036087	35.394306
251.043488	2121.577637
251.056183	34.609447
252.052795	125.776802
255.103088	64.58651
265.044952	69.555443
265.057373	3718.572021
265.077057	82.982758
266.069763	33.84964
267.051849	87.109543
268.071014	91.069862
278.055084	52.784328
278.065002	3010.374023
278.079224	75.922272
280.058929	48.530739
304.044312	166.450027
334.063019	31.64348
334.091919	31.459703
348.11618	33.710278
350.104584	37.813622
350.112183	69.934761
352.076874	123.503242
354.095184	74.180832
355.104218	72.248024
366.105621	43.517765
368.120209	49.674351
374.102417	241.924866
377.097961	33.90794
378.101349	43.2187
389.112305	90.891243
390.098633	34.964809
392.089081	48.888809
397.101654	282.63858
398.098907	50.594296
399.09787	218.816849
400.08255	41.018555
409.123444	96.675316
415.098663	36.754364
416.091705	93.06041
416.101227	173.541855
416.10968	33.137112
417.083618	34.018017
417.109741	1958.521606
417.138123	52.199451
418.097107	96.420403
419.080231	66.823654
419.091492	66.998329
419.105804	985.865723
420.088806	291.386169
428.086578	35.446587
433.083069	118.127701
434.112854	40.804909
436.108276	133.270309
437.089233	35.112041
437.115112	10440.148438
437.13736	86.478348
439.11441	85.266228
447.109558	34.080677
448.078888	67.543037
453.085999	120.505264
453.093079	63.109261
456.074707	33.044052
456.083557	59.512291
468.100922	80.871361
476.08905	1598.389526
479.053741	54.582443
479.067535	376.56665
479.073486	90.254333
482.07431	139.11882
488.107452	60.248066
489.108429	31.809435
494.093719	281.33548
494.099945	144.53241
496.076416	247.380157
496.09433	9180.928711
496.120605	152.972488
498.068939	120.377899
498.089966	18529.285156
498.123199	60.406509
499.074249	3299.489014
499.111694	56.079948
500.061584	32.944942
500.09317	72.037346
514.103516	694.360474
515.099304	34.286762
516.080505	91.416489
516.100098	7010.945801
516.12793	107.297173
518.082153	43.931171
518.099487	211.280167
533.125305	413.727814
533.129639	307.076385
534.11261	37.088207
534.126709	53.388393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226025
PEPMASS=315.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=luzindole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226025
SCANS=14542
55.059822	15.610261
91.056587	94.884834
152.077393	16.449083
221.116074	43.728867
315.140564	37.457203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226026
PEPMASS=293.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=luzindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226026
SCANS=14543
43.024879	176.944214
44.056561	207.574142
55.058987	30.060762
57.07423	49.609398
60.047997	38.819832
65.041809	1207.577515
77.041252	157.24707
83.088455	47.353519
86.061844	842.640625
90.047691	40.894711
91.042419	92.768745
91.05571	28655.310547
91.067589	327.985138
91.332596	44.534065
91.3386	18.675825
91.763634	19.491728
91.881706	11.289353
92.051239	81.675453
102.047501	21.164589
103.055618	152.065948
106.065872	582.54071
115.054489	3051.037354
115.062889	27.317541
115.068123	66.239594
116.053413	213.109848
116.059959	421.587952
117.058647	381.024292
117.070427	5597.836426
117.079636	95.863594
118.06498	85.527748
127.054375	215.973541
128.050491	112.022186
128.062241	581.500244
129.070145	2458.894775
130.065445	3745.640381
130.080276	54.381153
132.080612	162.601364
141.058212	105.636703
141.06926	112.5047
142.065704	185.457092
142.077438	107.054146
143.07312	4948.438965
154.065659	60.561588
155.061279	78.220291
155.072464	173.868179
156.081009	2534.526855
157.003876	15.163964
193.087173	70.039146
198.090622	31.913519
202.080688	83.052231
203.087631	47.197186
204.081619	333.760712
205.087448	369.949738
217.086914	293.044983
217.101868	155.362976
218.086914	37.618954
218.09668	1795.271484
218.109375	87.890572
219.100281	18.084595
219.104187	2294.405518
219.116974	19.86445
220.103622	62.955139
222.126404	173.199982
232.11142	330.319763
234.100677	56.848598
234.127869	17222.708984
234.147659	67.55162
234.292007	17.954847
235.000229	17.944601
235.448273	12.384398
258.13736	29.677582
276.13855	98.342613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226027
PEPMASS=482.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-456 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N1CCN(c2ccc(-n3cnnn3)cc2)C1=O)C(O)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C22H21F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)31-8-9-32(21(31)34)17-3-5-18(6-4-17)33-14-26-28-29-33/h2-7,10,12-15,35H,8-9,11H2,1H3
INCHIAUX=JTNIHNJCRCYZSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226027
SCANS=14544
39.029171	85.03421
41.033314	42.005516
41.044754	57.893368
42.040234	438.857758
43.025047	125.428726
44.055733	342.326385
54.0392	56.852966
55.033203	86.335899
55.058197	48.411331
56.053783	645.209595
58.068886	318.27298
68.052345	351.688568
70.031891	96.459442
70.042458	802.263123
70.06794	3099.735596
71.074547	112.11319
79.056885	45.880192
82.043777	86.43737
84.047241	36.843178
86.062538	55.827415
88.041672	57.608894
90.035294	42.750309
91.05632	132.624161
93.057655	131.825577
98.061897	54.442039
99.068665	1011.224182
101.040344	198.43425
104.051193	107.718552
106.05397	46.723591
106.065941	1790.862305
106.07338	47.200802
107.061424	79.157478
112.040794	91.559258
115.055435	208.713287
116.04982	370.657471
117.045853	47.635967
117.058067	2377.508789
118.052826	208.661743
118.065689	534.078064
119.073242	1625.568848
119.086098	54.437218
120.044128	38.873951
121.045242	378.998322
125.040352	61.551773
127.035622	5254.978027
127.045311	218.689163
127.053078	66.738739
131.060654	704.125366
131.073364	102.266304
132.055817	248.371933
133.044815	360.046997
133.063812	818.452393
133.076202	469.714325
133.08342	42.038967
134.084015	65.891106
135.059433	116.943161
139.030197	38.316929
139.036179	257.64801
140.031281	64.584091
141.016632	209.524689
141.050934	1889.795654
141.064972	67.100769
144.054733	458.583893
145.04483	659.74823
145.077576	35.025478
146.070969	2039.083496
146.089294	40.288818
147.057495	131.504791
147.064484	58.720196
151.035294	96.705887
152.0439	137.293015
153.041016	72.677521
153.051056	1049.609863
153.057938	101.344467
155.030853	109.618233
155.065674	102.884377
155.069931	40.309742
157.063522	58.319061
158.071472	1143.094849
159.04126	41.740688
159.05751	63.384304
160.054031	294.446564
160.063889	55.000088
160.077484	43.531311
160.087173	786.478577
161.076431	93.131042
162.078979	1205.55542
163.054703	61.852955
164.042801	683.663879
165.051041	5392.14502
166.046982	89.702019
167.066849	1050.963257
168.058075	102.740128
171.05983	78.400864
173.047913	60.773571
173.052246	205.378571
173.066376	72.637489
174.090591	196.513641
176.080475	106.631523
179.053986	103.21254
179.067657	73.392609
180.062729	825.030273
182.077408	76.828621
183.061462	1621.1427
183.067841	63.996258
185.089615	33.652607
187.098053	69.316071
188.079254	36.31258
188.086075	254.686935
188.090408	88.185349
190.046249	35.345856
191.0672	47.916233
193.069733	487.382141
194.082626	39.02972
196.094498	79.535622
198.099915	43.543854
200.08725	49.998154
201.078323	661.043762
201.114105	113.414421
203.092621	6071.063477
203.108353	68.671463
205.118042	48.02417
206.078369	161.778366
208.093063	1075.384399
209.09021	46.805542
214.078293	39.527157
215.092758	1513.692261
215.100876	36.794735
219.06015	55.998722
229.095978	62.275906
229.108643	6503.753906
229.1203	85.343292
229.128479	47.232872
231.085678	32.765846
234.083725	2875.425293
245.102783	517.01239
252.081665	346.290222
252.090775	133.82251
252.097763	35.367855
258.110565	286.245026
259.116455	33.633823
271.120056	32.966274
347.131622	83.078125
352.112244	43.967171
352.1185	55.759258
353.117218	105.865944
355.137848	81.037224
367.136597	2599.08252
368.123199	35.770088
385.148529	889.924072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226028
PEPMASS=462.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1
INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
INCHIAUX=LCVIRAZGMYMNNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226028
SCANS=14545
67.058403	192.270523
74.008766	673.414551
77.041847	86.948578
79.056969	478.833435
81.072472	120.515625
86.008202	105.439125
92.051392	88.222725
93.058258	77.317009
101.016975	110.163284
108.068626	385.142059
119.060478	1167.185669
131.062759	67.856117
131.072433	96.080132
132.068985	132.396469
136.021103	110.796204
143.072449	256.782227
145.07579	177.348862
146.070145	167.600143
155.072052	73.759537
157.087891	60.82428
158.070419	79.480392
158.082306	56.51907
159.079636	71.075203
162.035645	82.323135
164.051544	80.125198
170.096085	294.365143
171.462692	33.831207
185.108047	92.332352
190.042953	933.427124
191.050995	6218.851074
191.06218	158.838257
193.048767	169.136017
204.060089	171.51796
215.051163	64.333153
228.057571	98.996063
230.0737	197.273407
242.073624	136.674484
256.089966	249.482727
268.093506	223.398468
270.085114	75.395256
270.106079	10705.294922
271.096191	57.318264
271.13147	58.987206
272.1008	105.22773
272.10495	115.751823
298.100311	802.336121
316.111359	435.113342
416.099579	19981.470703
416.123444	130.129669
417.660004	16.161903
418.126038	31.103064
418.171692	67.50489
444.094727	12628.263672
444.118774	68.203537
444.132721	31.804922
462.105225	2548.657959
463.135559	56.051872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226029
PEPMASS=576.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226029
SCANS=14546
39.5172	53.10112
51.027912	59.222839
55.022514	63.183681
58.999134	124.401749
67.057343	108.672493
70.067207	138.331711
72.082878	535.542542
77.040939	1714.244507
77.045303	46.581581
79.056519	2302.815918
84.08271	4702.388672
84.089409	82.909271
87.027931	465.363861
89.043777	204.774796
91.055458	2745.752197
95.051224	129.016678
101.042938	2217.653564
103.039894	29.42835
103.055832	24.887077
104.053658	145.833862
105.059006	59.125248
105.070938	14838.850586
105.083656	84.817009
106.387413	20.986591
106.39389	29.985554
107.04969	7827.533203
108.290741	66.786911
109.064171	113.222404
115.055115	1874.570679
116.053467	10518.919922
116.064064	190.058426
117.070328	795.239075
118.04882	287.308716
118.069717	404.817657
120.079994	503.612427
122.096268	1195.876831
123.04467	171.36232
125.060776	808.817627
126.063133	42.305851
127.086349	276.6828
130.063644	93.419807
132.0811	2371.345459
133.064896	2509.08667
134.060822	1059.556763
134.078125	60.641598
134.09613	454.498871
134.649323	49.43692
134.889694	27.211723
134.904938	71.400215
134.987839	191.296432
135.008469	24.991693
135.027023	173.932526
135.034134	136.324829
135.044724	241777.171875
135.058014	10958.665039
135.144653	52.48299
135.371979	30.335131
135.381424	499.404846
135.388428	543.330017
135.461075	25.200184
135.615555	53.367226
135.664444	78.779327
135.732269	46.908234
135.777496	27.143673
135.803162	24.620928
135.846359	25.100563
135.85318	44.542145
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135.896255	23.841732
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135.976669	27.704491
136.006088	58.320354
136.039536	23.558228
136.152832	42.12468
136.227554	30.600565
136.432007	20.514093
136.491043	22.656086
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143.051743	32.198372
144.046585	174.631668
151.076248	67.870049
152.071167	128.34288
159.117233	189.706848
160.120422	104.577805
161.059586	945.637268
179.068756	199.835464
191.089813	118.783005
191.118164	58.599823
193.104813	97.01825
220.11676	251.471451
231.140732	30.171665
231.149353	352.875031
232.154587	44.793537
236.104202	64.825043
236.11171	789.896851
248.113174	376.712708
265.136932	4112.061523
266.117737	283.275116
267.122345	25.555771
276.103271	416.159973
284.128418	20306.099609
284.14859	165.968307
304.100311	97.238953
312.123657	1164.582886
312.135529	97.921448
313.125061	201.388412
409.156952	35.668266
437.109497	41.041851
498.086517	27.180281
559.242493	77.843086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226030
PEPMASS=614.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226030
SCANS=14547
38.969448	157.31076
38.971149	208.68924
40.96838	80.0
61.726723	11.0
85.030418	82.0
95.051422	102.0
107.433197	11.0
153.093979	109.0
412.034271	11.0
493.355255	11.0
514.394409	11.0
560.776794	11.0
616.178101	51.0
986.307373	11.0
1115.616455	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226031
PEPMASS=598.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226031
SCANS=14548
51.283989	11.0
97.427132	54.0
107.081863	123.0
139.077271	99.0
164.57254	11.0
193.787781	11.0
219.523315	11.0
292.223419	107.0
450.295593	68.0
494.297607	67.0
497.140564	66.0
598.23645	93.0
621.417236	49.0
776.147827	11.0
1035.097656	11.0
1109.079102	11.0
1224.454956	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226032
PEPMASS=338.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=danazol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=Cc5c(cno5)CC4(C)C3CCC21C
INCHI=InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3
INCHIAUX=POZRVZJJTULAOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226032
SCANS=14549
41.045052	812.560181
42.040131	371.583069
43.024239	1517.763672
51.027874	426.107117
53.043251	665.207092
54.038227	563.184082
55.022415	1210.292236
55.058735	1594.161743
56.053837	2160.942871
65.041901	1429.159912
67.057373	4489.668457
68.05291	676.781311
69.035759	507.009827
69.072044	598.706543
70.03167	3654.732178
70.067856	5471.59668
77.040962	8466.5625
79.05658	9357.539062
80.051376	1605.723511
81.035355	1157.111206
81.071983	3987.442871
82.031601	462.483978
82.067078	1109.625488
84.04644	2429.986328
91.055595	20382.472656
92.050697	1220.317139
93.071342	9836.170898
94.066231	4249.756348
95.050179	1545.861572
95.086548	3162.20752
96.045853	961.951477
96.083138	548.350525
97.066185	419.564392
103.055122	3009.607178
105.059326	478.744385
105.070976	11320.629883
106.065956	6283.320801
107.050461	572.128906
107.086502	2948.102295
108.045097	543.946472
108.081772	1937.961182
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120.044815	3108.566895
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121.065109	9309.489258
121.079803	630.74353
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128.06218	5388.842285
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130.065155	943.606567
131.048782	509.013184
131.085938	5399.812012
132.080795	1560.077759
133.053024	532.471985
133.06514	1123.473877
133.101181	1550.755005
135.080627	940.780457
135.117935	420.383423
141.070755	2686.714111
143.085541	4794.249023
144.081161	785.30603
145.065063	1218.71875
145.101181	2421.966553
146.096207	1082.756348
147.080429	2306.372803
147.116882	340.341431
148.075653	8701.84668
150.092133	1189.990601
153.069427	1662.404053
155.061752	413.181702
155.085358	3119.511719
156.081329	465.392761
157.100525	3452.496582
158.097504	587.182312
159.081772	866.877808
159.116272	1214.646606
161.093887	421.552399
162.091507	884.124756
165.069824	1333.162842
167.085739	1980.063477
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171.080582	557.933105
171.116348	913.64093
172.111786	523.687988
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174.090561	392.053986
176.106476	615.838867
179.085876	1524.902344
181.101669	1663.744019
182.075424	239.195541
183.116974	1041.551392
184.111313	550.412903
185.091736	429.639984
185.131668	480.779755
191.085968	761.8526
192.091064	851.369751
193.100403	931.022034
195.118088	830.133728
197.095917	490.938171
197.131927	764.711426
199.109924	304.020752
200.107315	513.625122
202.123459	280.526764
204.091492	521.933716
207.11792	712.581787
209.132401	837.264343
210.130966	284.375671
211.148529	432.389465
217.101425	544.117249
219.115021	655.017395
223.11026	150.76889
223.14949	590.307373
224.118805	276.200989
224.141602	212.451263
225.164246	616.619629
227.145828	216.97258
231.114685	267.008942
233.132477	420.106689
235.147537	606.241455
242.188766	647.094421
245.130615	315.418549
247.148148	347.018005
250.133926	195.961487
252.175232	124.330696
253.157455	415.814056
259.148102	179.982635
261.16275	435.764496
270.184204	318.213196
275.178284	578.626221
280.17392	209.241776
292.20694	602.831421
294.185181	354.197815
295.17099	412.17276
296.200043	692.757507
309.184998	351.034332
310.20224	122.689552
310.217072	3890.812744
320.201538	216.880783
338.212769	9308.577148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226033
PEPMASS=568.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226033
SCANS=14550
37.014801	240.044128
39.030144	828.415955
41.044983	1879.574341
43.024101	481.969849
43.060448	782.110962
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55.058708	530.258179
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68.983444	653.109314
69.036667	1446.170044
69.072853	42295.992188
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72.083168	4882.782227
81.002235	777.491272
81.997574	118.323074
84.083023	327.709595
86.098679	976.532349
91.022415	218.004654
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109.019058	191.625626
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111.028236	2524.009277
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119.051704	165.496033
125.015724	14346.276367
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127.012192	2118.288574
127.041939	283.461243
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293.075317	410.621033
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301.054474	12471.552734
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313.03476	287.312469
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331.033844	231.210815
331.046631	10335.44043
339.0354	172.845993
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357.044128	7901.894531
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374.070587	1964.995483
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428.11908	1689.353638
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442.134552	1364.696655
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460.144409	768.596619
472.09021	850.5896
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490.104004	239.525269
550.15802	5527.029785
552.155029	2771.071533
568.171021	2345.380371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226034
PEPMASS=590.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226034
SCANS=14551
154.12352	277.144653
483.130188	52.469337
590.150635	959.109863
592.144836	675.193848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226035
PEPMASS=455.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL17241491 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1c(F)c(Cl)cc2
INCHI=InChI=1S/C19H17BrClFN2O3/c1-19(2,27)10-24-16-13(7-8-14(21)15(16)22)17(25)23(18(24)26)9-11-3-5-12(20)6-4-11/h3-8,27H,9-10H2,1-2H3
INCHIAUX=KCSPIVRSJASORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226035
SCANS=14552
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170.962509	5974.091309
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550.278625	11.0
666.535583	11.0
697.426514	11.0
908.018188	11.0
1224.015381	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226036
PEPMASS=490.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C29H22F3NO3/c30-29(31,32)25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)
INCHIAUX=XPDNULZCMNWDGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226036
SCANS=14553
152.062103	6062.684082
152.074493	264.039124
167.08194	107.119232
178.078461	311.960938
179.085373	3983.037598
196.112808	4996.745117
201.050323	6616.810059
221.056763	3203.651367
221.084625	84.990776
248.941055	89.054642
249.052414	80455.578125
249.07132	1060.234131
249.510406	43.192329
249.520386	60.944637
249.962128	37.825405
250.346542	11.12846
250.392502	28.633074
250.513687	33.706169
250.686172	49.752308
250.758301	22.12846
250.998672	25.137688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226037
PEPMASS=444.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-43-8857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1
INCHI=InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
INCHIAUX=ZCCMELPMDDSRHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226037
SCANS=14554
75.025345	68.436226
102.034088	507.324951
119.060722	2803.149414
120.068321	4498.810059
130.02919	1290.454224
130.039307	129.305389
146.060669	116.225426
147.055084	11707.918945
148.052444	234.159271
148.067932	161.534454
151.036697	122.838463
165.066803	112.132782
173.070023	185.643158
176.084091	112.000969
178.098526	315.320251
190.096954	303.018829
253.036163	65.54628
270.100464	398.368134
298.119019	111.986641
314.092224	57.78577
340.12915	684.674133
386.137451	551.126038
444.122223	69.396996
444.140076	3046.156982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226038
PEPMASS=290.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226038
SCANS=14555
39.027645	416.793427
41.042717	784.034607
44.053371	716.847961
44.05862	120.593613
51.02597	661.902893
55.056709	663.556702
56.052601	952.007019
58.067616	927.301208
65.040817	1258.280151
67.042961	179.881042
67.056084	13485.933594
68.051003	3335.063232
69.072128	243.90361
70.067032	3142.820557
77.03997	17095.330078
77.049362	369.09024
79.055511	2270.627441
80.049591	411.368896
81.070953	418.698212
82.066772	4161.076172
86.060699	379.446533
91.054878	18564.976562
93.070534	38281.414062
93.082268	203.779984
94.064804	759.374573
95.049492	746.420349
95.086266	2659.895996
96.071404	21.593613
96.081329	2940.508301
96.091431	211.004395
98.097397	1855.57312
103.044914	89.908585
103.054703	11002.077148
103.062279	167.428955
103.114426	29.986229
105.04525	911.660156
108.080902	801.646912
109.088783	894.756531
111.082047	152.442719
121.06485	3302.833008
122.096199	76.246704
124.112267	45776.722656
124.126183	525.126587
124.992256	148.716385
125.071999	15.452095
140.107483	996.186646
142.12294	2678.969238
142.135864	100.123352
214.158585	187.544098
242.15416	119.693817
260.164062	787.038757
290.175079	28087.638672
290.197754	150.542923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226039
PEPMASS=339.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226039
SCANS=14556
26.8484	101.0
87.505066	95.0
91.055069	1405.0
92.050858	22.0
93.046532	101.0
95.049362	156.0
103.020355	84.0
103.053833	196.0
103.510323	12.0
115.004425	81.0
117.05793	539.299316
118.065826	727.039856
118.53611	78.0
128.051147	637.591309
146.060089	7491.182617
146.073563	119.0
146.883316	32.0
146.968994	49.0
147.08252	191.0
147.40152	41.0
147.634247	36.0
160.082275	117.0
162.103378	3443.0
162.112869	166.0
162.722076	23.0
163.731384	37.0
164.667221	33.0
174.101791	150.0
178.08667	1143.0
307.159912	75.0
339.182007	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226040
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1
INCHI=InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2
INCHIAUX=YSTAPDGDOHWKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226040
SCANS=14557
37.012047	68.648651
38.019611	123.154678
38.972458	39.470734
39.027378	762.410767
39.029335	151.149185
39.03521	32.352047
41.042873	1489.684326
53.041283	155.935562
55.020344	67.488693
55.0569	677.594971
55.06361	43.076721
56.052872	46.597664
65.041878	61.709358
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69.071831	3171.841064
69.082489	31.170927
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77.03936	181.410858
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81.07103	1072.654419
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91.055626	464.680511
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103.05555	187.365829
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112.112915	266.58728
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116.060455	84.628304
117.070602	598.384644
117.076912	40.425701
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131.049942	730.66748
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184.092392	46.108612
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209.106705	57.900921
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242.153412	230.54953
244.169678	1197.734619
267.174988	27.018713
284.200592	446.722015
311.877869	18.365726
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313.462341	13.912737
313.691437	36.12907
314.200104	17.004072
314.20929	18.653662
315.597412	23.134504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226041
PEPMASS=549.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MPC-3100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1
INCHI=InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)
INCHIAUX=CVBWTNHDKVVFMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226041
SCANS=14558
44.052807	78.520302
45.037697	218.334274
55.05669	102.880981
56.052391	189.48764
67.056824	143.034714
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551.089355	4463.71875
551.124634	27.884727
552.120117	14.223325
553.102539	35.438736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226042
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MC-4R Agonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1
INCHI=InChI=1S/C30H38ClF2N3O2/c1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33/h6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37)
INCHIAUX=ZCWVNCMFYHPHCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226042
SCANS=14559
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222.11647	36.778019
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224.104065	21.744478
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248.083664	18.819849
250.098175	76.832062
250.106445	15.960105
251.130432	51.159672
279.12915	80.883865
281.122742	43.382
281.132355	105.837708
281.141998	2672.621338
282.138855	21.447748
282.15155	39.102055
283.138397	830.296631
283.155121	28.88763
293.141785	2485.750732
293.157806	38.460667
293.163452	29.757751
293.192108	16.053307
294.13797	55.054935
295.128448	22.545361
295.137726	717.127747
402.143921	15.085333
404.135529	22.409967
431.161987	14.13463
431.170563	157.656403
432.167297	39.29464
433.16275	39.105473
433.167328	61.313232
461.179626	882.150879
462.177826	42.049088
463.180756	76.557762
488.194916	14.328608
490.028992	14.960749
490.171967	35.184536
490.189758	109.118965
490.206543	8176.768066
490.23465	62.828121
490.353333	12.631235
491.240692	24.776293
492.189026	108.951645
492.212799	17.19076
492.234528	19.643044
493.201874	17.610397
546.237366	13.634665
546.252563	79.901939
546.26947	2837.398438
546.288879	18.546965
546.298279	71.943451
546.344543	17.018032
548.285706	12.667536
549.265869	83.623528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226043
PEPMASS=313.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzindopyrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1
INCHI=InChI=1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2
INCHIAUX=VRJCKJKZCZLXBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226043
SCANS=14560
39.027386	75.421837
50.01762	105.830002
65.040565	1230.577881
80.948593	30.222214
90.954666	47.732998
91.025246	103.54689
91.038933	83.504784
91.045311	61.307156
91.055153	81071.609375
91.066734	1112.567017
91.13649	35.023563
91.243973	34.541534
91.332016	150.192886
91.338005	111.405518
91.474228	25.214972
91.497169	23.597103
91.504692	27.191
91.577484	12.907599
91.625381	11.551015
91.689102	12.920971
91.716599	20.116671
91.847618	18.837032
91.902817	12.898074
92.04081	29.743414
92.273499	13.82295
92.527519	10.204283
220.112076	19234.509766
220.133286	60.121899
220.150848	36.217609
222.102936	21.2782
222.464325	18.901108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226044
PEPMASS=490.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-6586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3
INCHIAUX=HHVCXSOKQHQGFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226044
SCANS=14561
44.053295	32.034103
65.040314	298.815948
66.045578	33.767593
67.018852	110.887985
71.061371	152.420929
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90.983444	34.505753
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91.015869	14.810858
91.025093	122.495193
91.033928	102.944252
91.045219	77.132965
91.05545	113635.757812
91.066689	2733.637207
91.128471	33.042641
91.183617	17.405622
91.305855	14.044469
91.325096	13.949956
91.332016	291.789551
91.337975	224.430511
91.490967	17.043194
91.514244	14.778274
91.556648	11.610417
91.623055	45.702209
91.655716	11.528193
91.681168	12.210751
91.73381	29.23806
91.750908	13.808233
91.78289	17.255222
91.803902	17.031429
91.840248	34.83844
91.855873	26.583895
91.877327	19.22032
91.886581	19.982063
91.939964	18.163004
91.958099	15.357495
91.974274	46.013226
91.987312	11.889766
92.003029	23.373793
92.04908	12.604891
92.065956	69.287598
92.084007	12.35878
92.108559	13.212001
92.156364	14.059216
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92.284805	19.86274
92.345001	13.861376
92.354691	20.498661
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92.59713	18.63339
92.610046	14.678003
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105.072365	19.54677
106.066299	1039.971558
118.063835	70.719498
120.080826	129.551254
121.084953	33.43784
133.076523	53.155056
133.992752	23.08234
134.096603	21501.865234
134.106949	221.378464
134.374847	11.463126
135.057983	17.795645
135.074081	23.309109
135.089981	85.921135
135.110779	20.327154
135.12178	30.574089
135.37114	11.762503
135.398956	11.41378
147.09169	114.900505
149.036362	16.648762
171.104935	35.932175
176.118149	900.202026
178.136963	35.369045
209.081329	27.75828
226.08577	24.88307
227.083679	22.401613
234.08699	31.811941
243.074707	15.052541
254.119736	58.138115
268.097351	23.723436
269.103638	184.863495
271.073914	53.740437
283.068054	44.15918
283.071625	31.488972
284.087311	24.470989
287.101654	42.153149
298.093811	123.419456
313.081177	19.696609
315.097351	1235.875488
315.113495	17.93881
330.100311	42.080715
330.111023	63.610363
355.105408	18.214981
382.145386	20.961134
398.145233	37.438877
399.152435	126.055519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226045
PEPMASS=490.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-biphenyl-4-yl-(2S)-[(4'-trifluoromethyl-biphenyl-4-carbonyl)-amino]-propionic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C29H22F3NO3/c30-29(31,32)25-16-14-23(15-17-25)22-10-12-24(13-11-22)27(34)33-26(28(35)36)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-17,26H,18H2,(H,33,34)(H,35,36)
INCHIAUX=XPDNULZCMNWDGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226045
SCANS=14562
152.061874	3299.313477
178.078934	257.987671
179.086029	1424.570312
196.112625	2868.722168
201.051636	2673.548828
201.070755	107.447807
221.056961	1739.588257
248.937515	29.506163
249.051849	42964.140625
249.070328	326.230164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226046
PEPMASS=407.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DA-6886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1
INCHI=InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
INCHIAUX=AULLTYAISZREAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226046
SCANS=14563
41.04353	150.294266
56.053253	520.905762
65.040199	94.017807
68.051674	52.873116
70.041374	97.071007
70.068336	88.058495
82.041443	370.94519
82.06675	165.414459
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90.034775	741.647705
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108.08194	91.476242
110.071533	2463.782471
110.097038	1150.252197
113.003265	327.229492
120.046211	128.365204
121.0522	53.25378
124.110741	236.79007
126.01091	1661.117554
128.026001	678.583923
128.1073	60.513271
138.128052	551.016113
140.998138	1883.670898
141.006775	193.111969
142.994003	134.498596
143.001465	196.771759
144.022186	80.401161
153.133743	99.299805
153.13945	140.888916
154.005447	374.352509
155.154831	244.544022
168.992233	835.933411
181.133606	225.45845
183.821411	37.841797
183.935425	23.887011
184.016037	40439.0625
184.031799	294.100128
185.051178	30.880459
185.123825	15.385709
186.013077	4846.318848
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207.161331	210.979095
224.187469	200.880585
267.089233	210.408127
281.104584	112.242668
281.114258	44.424892
310.132874	512.702942
312.126984	103.416275
323.137421	196.950867
324.150085	96.875809
338.163055	4669.779297
338.179871	88.863228
407.195648	561.952515
407.21402	39.30946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226047
PEPMASS=296.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=114460-08-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
INCHI=InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3
INCHIAUX=AQTITSBNGSVQNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226047
SCANS=14564
42.038288	132.720398
44.053677	173.318756
51.025852	263.972534
52.021343	43.570835
65.041031	536.880066
75.02417	172.209885
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93.072868	83.035934
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101.038773	256.453156
102.034142	823.345642
103.054146	1313.65979
104.049759	1017.930908
105.033005	52.666336
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106.06546	465.219971
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115.054924	264.468201
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118.027565	27.201925
118.052788	1071.246704
118.064629	866.819153
119.047707	41.900215
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120.082466	76.407417
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156.041504	53.671165
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167.072418	127.189186
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186.054413	1220.706421
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188.058533	794.239075
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224.094421	119.286842
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236.074112	34.409824
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253.038269	63.780003
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253.097672	9468.775391
253.117599	67.101357
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266.128265	42.349762
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279.113922	808.540344
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296.129852	106.66584
296.139923	12539.155273
296.161224	31.34038
297.155121	88.211296
298.144684	24.315296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226049
PEPMASS=334.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benclonidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl
INCHI=InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
INCHIAUX=YHEMKMZUJKPOCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226049
SCANS=14566
51.026287	496.909241
53.040443	72.299973
77.008575	30.845829
77.040054	36252.367188
77.05056	407.91861
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104.968376	99.252075
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106.514015	14.34825
148.075882	3285.717773
228.008804	605.22699
230.006821	166.443283
248.004288	1070.522705
250.002625	185.55072
334.050781	1326.766968
335.939484	21.360968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226050
PEPMASS=307.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1
INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226050
SCANS=14567
39.028694	67.112297
41.04258	71.679199
59.051865	645.882141
59.059597	19.032482
77.040062	36.279072
91.054138	120.382362
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102.045708	101.280174
105.034149	62.479225
118.041382	45.944946
127.05262	56.926876
133.028458	39.416218
146.03688	54.714195
149.021667	37.47633
151.035355	52.623489
158.036118	55.471687
173.058884	53.305099
174.03299	203.331116
176.04805	237.699615
176.055038	42.070087
201.054459	78.072655
202.026825	85.023407
205.086395	187.196136
207.029144	146.752396
219.028305	987.880493
221.07872	53.641171
247.060944	226.776398
249.060089	27.804626
249.075821	6508.722168
249.098068	43.22599
261.112152	866.197205
271.099762	130.053406
289.107422	1037.478882
290.114532	64.238846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226051
PEPMASS=329.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1
INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226051
SCANS=14568
241.007736	187.137558
270.048798	69.215004
329.098785	316.024078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226052
PEPMASS=303.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3504082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)19-16(21)9-15(18)20/h1-8H,9-10H2,(H2,18,20)(H,19,21)
INCHIAUX=FSCRYJCZPUSDDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226052
SCANS=14569
43.02243	223.264984
64.032799	69.497246
80.049446	171.879379
81.057983	351.488098
83.030746	263.373199
86.024612	37.521442
105.057396	184.197205
107.036827	104.463814
108.045403	298.035858
109.04528	7945.155273
109.053696	254.085724
109.058517	40.352341
133.053101	113.814507
146.054581	32.265354
149.046112	199.486816
153.071533	140.906006
177.042755	281.012024
216.081985	166.509857
218.098099	674.15271
218.106628	53.077785
242.098495	172.913849
243.089401	45.288422
244.076248	92.643707
285.106201	218.403076
286.084839	127.984299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226053
PEPMASS=533.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209957-47-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
INCHI=InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
INCHIAUX=ZLUOAFAJSUPHOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226053
SCANS=14570
23.263727	96.0
75.022949	127.0
89.040405	264.0
107.050636	89.0
120.045631	127.0
126.218063	87.0
129.056183	181.0
130.034836	88.0
134.055725	85.0
136.056152	108.0
140.0457	92.0
150.017746	108.0
151.021652	95.0
153.066727	86.0
155.060623	286.0
156.044327	201.0
163.018723	105.0
166.06485	310.0
169.032959	208.0
179.07399	309.0
180.098114	88.0
182.046692	88.0
183.050415	134.0
183.056793	87.0
185.061859	115.0
185.07254	96.0
186.048126	106.0
186.068329	347.136566
186.073532	553.863464
198.068146	351.0
199.078873	594.537231
200.0634	226.0
214.068085	105.0
218.052704	87.0
220.04248	106.0
225.06308	387.0
233.028473	142.0
237.741669	102.0
239.038086	247.0
251.042435	3707.808594
251.08812	81.0
252.052185	160.0
265.056458	4951.00293
265.090485	89.0
268.059052	159.0
269.045715	81.0
278.054993	187.151749
278.064667	4344.709473
278.08551	139.0
303.058533	87.0
304.043396	175.0
318.100922	133.0
321.057434	86.0
322.051605	85.0
334.090149	154.0
339.070862	159.0
340.093781	85.0
348.11731	97.0
353.255524	106.0
354.10321	97.0
355.093994	86.0
355.102875	217.0
359.088806	123.0
360.10144	78.0
368.084991	82.0
368.133209	104.0
372.0914	132.0
374.110748	185.0
375.121094	87.0
377.100952	113.0
388.10498	95.0
389.117401	83.0
389.132904	97.0
395.091705	149.0
397.104034	171.0
399.104065	165.0
408.118683	85.0
409.117798	275.0
416.083038	80.0
416.101898	317.0
417.107788	2522.507324
417.144135	99.0
418.104431	201.751999
418.115265	178.039505
419.066711	175.0
419.104218	1301.960083
420.085999	343.0
421.811615	103.0
428.651764	92.0
429.094116	88.0
433.079132	550.0
436.105499	631.138611
436.852478	140.0
437.114136	12985.958008
437.182922	123.0
438.153381	93.0
438.970367	102.0
449.082825	99.0
453.086975	196.0
453.115784	89.0
456.083679	336.0
465.438019	161.0
468.101715	91.0
474.091003	83.552284
476.088043	3521.085205
479.057068	243.087143
479.073944	528.479248
479.7677	100.0
482.051239	105.0
483.077759	192.0
494.066772	135.0
494.096252	424.392181
495.471161	105.0
495.866272	94.0
496.094513	13372.265625
496.132446	141.0
497.128906	153.1754
498.072357	972.950012
498.090057	24855.808594
498.117645	94.0
499.052216	536.249512
499.073853	4259.563477
513.114746	122.0
514.084839	237.48027
514.108032	924.22876
514.19812	96.0
516.100342	9586.973633
516.155212	96.0
533.129639	810.0
533.149109	86.0
834.907898	82.0
875.572754	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226054
PEPMASS=555.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209957-47-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
INCHI=InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
INCHIAUX=ZLUOAFAJSUPHOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226054
SCANS=14571
555.107422	188.890305
555.112244	268.268036
556.096313	26.144815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226055
PEPMASS=293.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=luzindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226055
SCANS=14572
43.022209	117.595818
44.054699	135.488419
65.040489	853.212341
77.040932	119.22036
78.035767	44.747688
79.056969	34.692642
86.061066	592.474304
90.049294	74.964378
91.008621	28.83259
91.039139	31.662544
91.054955	24593.326172
91.066246	221.816025
91.332001	11.229191
92.051659	42.883053
92.248772	11.963262
92.514854	12.331059
103.054543	225.166336
105.07074	28.923359
106.065651	530.877686
115.054443	2574.301514
115.065636	77.071159
116.051231	179.240768
116.06369	247.678406
117.057922	524.240967
117.070129	5442.574707
117.078148	69.179665
117.086807	28.449863
119.085091	30.621178
127.055122	112.36882
128.050278	181.404053
128.062073	635.759521
129.069992	2370.095459
130.065063	3129.986572
131.085434	36.770107
132.082001	127.81926
141.070267	77.734673
142.064819	121.712166
142.077591	24.675158
143.073395	3168.06958
143.083679	78.946159
144.082047	19.734901
154.063782	161.408646
156.080765	2558.515625
156.095337	53.848808
157.081345	38.858742
178.07666	49.179676
179.082733	29.312117
192.088058	32.842361
193.089813	132.318726
193.099747	54.815311
195.092194	14.709176
202.080429	14.651972
203.080063	11.195079
204.080688	364.322113
204.091019	53.694862
217.088409	225.291183
217.098343	77.99839
218.086044	41.678539
218.095795	1366.297607
218.110352	32.182243
219.104416	1824.536011
220.116516	101.284332
222.12999	51.39212
232.110901	240.117706
234.074982	40.353771
234.127731	13453.829102
234.140915	88.455215
234.153275	21.046694
234.74678	31.849703
234.907135	17.689737
235.123718	38.514252
235.488449	26.602877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226056
PEPMASS=462.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1
INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
INCHIAUX=LCVIRAZGMYMNNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226056
SCANS=14573
65.041412	102.463341
67.055008	208.057816
74.007668	587.152161
79.056221	282.51416
80.050438	91.114868
81.059822	20.082714
86.00618	214.510483
92.049957	209.789474
101.017784	187.942764
105.044289	157.601212
107.060234	136.598083
108.068024	330.830444
118.052879	66.897873
119.060898	887.376038
119.06678	55.612087
131.061981	96.768745
132.068359	204.968353
143.071457	230.576797
146.072067	186.934525
150.022552	18.041178
151.032059	121.494873
155.057037	62.513
158.070648	81.25766
159.081726	170.495453
163.030762	71.216377
164.053574	93.717529
170.082108	68.120735
170.095856	293.421112
171.092194	117.335472
171.10318	86.367508
171.108871	65.8899
172.110947	231.698227
177.033173	69.291344
178.068939	87.963234
190.044357	1323.01416
191.050873	7041.538086
193.046249	187.250717
193.065948	72.02816
204.057083	298.251617
217.064789	110.757851
229.068069	257.985992
231.086807	46.814037
242.074295	314.127563
256.088867	218.319336
268.091949	240.986725
270.105896	13515.079102
270.118164	71.996849
272.018494	47.561131
272.091614	52.536057
272.102203	267.800537
298.101227	1000.14447
316.113953	752.251892
318.106934	97.870537
416.072235	187.595322
416.099426	22826.070312
416.122498	86.391594
417.973053	11.137733
418.115936	93.532402
419.156097	30.62315
419.747284	66.902695
420.153809	30.254768
444.094635	11613.041016
444.120636	63.859089
445.121246	65.047821
447.578796	17.376369
462.104401	2208.723877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226057
PEPMASS=576.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226057
SCANS=14574
22.961805	104.0
40.254322	109.0
61.308968	143.0
66.240692	92.0
77.039925	336.0
79.055618	398.0
84.082748	133.0
84.084549	112.0
86.069771	112.0
91.052185	229.0
101.046242	211.0
105.070465	886.0
106.725883	30.0
107.048767	472.0
107.053886	144.0
107.062012	12.0
107.854881	49.0
115.054962	194.0
116.053238	1080.28833
118.04586	86.0
123.081139	135.0
127.077057	136.0
132.082748	148.0
133.062881	125.0
133.875763	63.0
134.306793	23.0
134.961029	84.0
135.044327	12717.0
135.054092	93.0
135.068192	132.0
135.130768	12.0
135.755875	11.0
135.774185	21.0
135.893158	46.0
135.935272	12.0
136.056152	17.0
136.147766	21.0
136.25592	55.0
137.052734	21.0
137.093185	113.0
137.13916	11.0
141.09407	99.0
144.921722	43.0
213.037567	71.0
235.164764	54.0
237.114868	79.0
265.135986	303.0
266.116882	130.0
277.619507	26.0
281.137238	76.0
284.128418	1589.0
284.147339	11.0
312.123474	80.0
313.134308	71.0
333.160675	33.0
559.241516	86.0
578.393311	74.0
579.34552	65.0
590.329895	41.0
598.236206	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226058
PEPMASS=598.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226058
SCANS=14575
287.118866	598.234619
306.11026	578.677673
552.250244	59.424427
597.358582	34.459721
598.234802	3361.589355
601.227722	45.49461
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226059
PEPMASS=568.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226059
SCANS=14576
37.011539	77.778107
38.019257	56.333996
39.027466	207.935532
41.042824	529.153259
43.021793	163.215622
43.057949	418.16217
48.977287	63.81366
55.056919	123.108932
62.9907	55.725681
63.987106	65.82093
65.042618	72.234184
66.986633	8693.632812
66.994347	167.49852
67.055313	94.420242
68.982666	316.188568
69.035225	128.051239
69.039551	67.4552
69.071632	12169.53418
69.079666	108.119019
71.087509	374.74295
72.082634	1587.736938
81.001877	301.63974
86.097534	184.283447
91.0215	127.719955
98.060623	110.39473
99.026855	610.234741
99.064949	70.15168
108.818764	50.222805
109.022453	63.465908
109.032303	35286.121094
109.045166	249.828094
111.02813	1290.2323
117.037376	837.148193
125.015633	3803.757324
125.025497	107.713524
127.012352	859.120911
127.041656	82.800949
134.063705	247.958847
135.047592	6327.190918
136.045166	46.970154
137.015152	190.59462
137.042282	124.047874
138.994202	244.996536
139.031601	437.209686
140.989975	91.68087
141.028122	76.461708
149.015427	734.523682
149.024857	54.987717
151.011887	89.772186
152.073914	2550.248779
153.068405	78.080025
154.123505	200.285645
163.029419	81.341286
165.045303	92.379997
166.082748	46.300453
175.031342	74.250687
177.048874	88.396545
177.094696	899.496948
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180.10144	80.289841
189.045395	165.343811
191.042587	103.855827
191.062302	146.968521
191.085052	94.021599
194.120743	19866.943359
194.132156	48.637383
194.137955	64.23037
196.116516	823.230042
196.123901	69.894089
200.038269	51.135441
226.054306	374.985199
231.113266	62.216656
235.008545	228.592468
252.069687	181.029892
258.103821	54.44313
259.007935	61.463333
261.002289	94.756447
261.024292	1275.65625
262.061279	115.569756
263.021088	1076.202148
263.042206	88.128204
265.017578	70.744049
266.085541	174.953339
268.08078	67.735817
276.069458	84.928772
287.03775	966.933411
289.033295	694.207458
293.072174	113.623306
294.081146	254.699966
296.076111	77.177322
301.054688	3115.078369
303.038391	60.681976
303.050995	1747.444214
311.034485	124.576134
311.041168	79.291054
313.036438	173.361069
313.056641	101.979202
315.028717	188.327042
315.035431	699.864258
317.029755	436.247467
329.03595	149.017899
329.049622	6080.243652
329.070862	48.369759
331.046997	4288.175293
331.058228	52.565205
332.038788	57.620758
332.064484	123.327766
341.039459	82.194588
356.06189	136.04126
357.043976	1682.038452
359.041473	910.119263
374.070648	573.988464
376.065369	161.648544
428.101196	70.594162
428.117554	276.706543
430.112518	122.286377
442.12265	117.624084
442.136871	135.558578
444.131226	131.268555
460.143524	183.785995
462.138275	135.777847
472.088989	183.060822
474.086914	156.673843
491.10556	59.258205
492.09079	56.916573
550.157959	845.15863
552.156555	835.727295
552.17627	75.783218
568.167664	281.313354
568.17157	124.803551
570.166077	465.463806
570.170837	80.639542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226060
PEPMASS=590.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226060
SCANS=14577
99.044739	36.991135
162.008682	46.268124
193.081924	71.546516
358.120789	57.504883
461.148102	47.12027
462.141846	91.414116
483.131165	49.187843
589.335449	35.021175
590.147705	155.594894
590.154053	732.436401
590.18103	24.03499
591.353394	53.493668
592.146851	761.309326
593.323608	36.119774
593.366394	33.088058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226061
PEPMASS=444.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ro-43-8857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(=O)c1cc(OCC(=O)O)c(OCC(=O)O)cc1)C(=O)c1ccc(C(=N)N)cc1
INCHI=InChI=1S/C21H21N3O8/c1-24(21(30)13-4-2-12(3-5-13)20(22)23)9-15(25)14-6-7-16(31-10-18(26)27)17(8-14)32-11-19(28)29/h2-8H,9-11H2,1H3,(H3,22,23)(H,26,27)(H,28,29)
INCHIAUX=ZCCMELPMDDSRHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226061
SCANS=14578
102.035599	368.895996
119.060341	2333.80835
120.045319	138.536804
120.068085	3058.474854
130.028809	1037.689819
147.055359	8938.80957
147.064667	49.5798
148.07402	68.237617
151.037872	140.335129
178.096924	87.962868
190.097443	62.275841
191.104752	219.620605
270.10025	80.134262
314.090057	46.759686
340.13089	738.015381
341.127838	118.205002
386.134674	766.247559
386.15274	53.277802
427.112183	183.252747
444.140656	2079.550537
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226062
PEPMASS=339.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226062
SCANS=14579
65.03801	110.519577
68.012764	166.766815
77.038704	1020.342834
91.054237	6787.842773
91.06414	61.945644
93.04454	339.662537
96.069122	111.937012
102.047974	97.683952
103.053795	1556.52002
103.069954	29.177141
105.033562	42.150654
105.043587	52.510555
116.050903	688.396545
117.057205	1616.535645
118.065147	6214.135742
119.049683	150.107468
119.060432	120.77224
120.053841	135.76413
128.049377	2589.487305
145.075623	272.875244
146.024918	98.803596
146.044006	113.558876
146.059998	59357.472656
146.074142	584.878235
146.130493	17.193863
146.410461	40.39394
146.41806	19.080927
146.784851	35.110378
146.876373	26.528168
146.947861	16.670301
146.973526	56.784622
147.079285	1310.378662
147.08847	158.646759
147.253372	20.244471
147.942383	11.12173
160.086929	527.557007
162.025208	25.477919
162.070755	81.10434
162.102478	32437.751953
162.116104	156.928497
162.746628	26.586691
163.005096	43.393448
163.098465	93.176361
163.219421	31.192091
174.102478	933.551636
178.086121	2760.12085
307.156952	690.630432
339.176178	33.821869
340.187866	109.583244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226063
PEPMASS=312.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butorphan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cc2c(cc1)CC1C3CCCCC23CCN1CC1CCC1
INCHI=InChI=1S/C21H29NO/c23-17-8-7-16-12-20-18-6-1-2-9-21(18,19(16)13-17)10-11-22(20)14-15-4-3-5-15/h7-8,13,15,18,20,23H,1-6,9-12,14H2
INCHIAUX=YSTAPDGDOHWKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226063
SCANS=14580
37.009651	63.901363
39.023724	483.535889
41.038799	821.638306
41.043713	129.08606
44.049908	107.595718
45.057533	20.438753
53.039047	179.548996
55.017506	119.755684
55.054867	555.767517
56.049725	68.870331
65.038811	31.714827
67.05455	658.20343
69.069695	2724.007812
69.075806	152.773987
77.034981	51.25816
77.038651	131.432709
79.05349	498.568359
80.991028	82.211899
81.07003	747.325806
81.075302	28.754929
83.08461	110.753548
84.080254	106.067734
84.090843	30.753044
91.054359	299.576233
95.086334	274.273163
98.096115	1444.978638
105.069809	972.407898
107.049316	2056.013916
107.060921	37.220539
107.720543	15.750558
110.097031	24.422846
112.114883	156.306274
115.054123	140.04982
117.069328	477.794525
119.084404	167.907974
121.050842	47.587856
121.064697	655.197754
127.053879	451.812225
128.06134	153.692429
129.070221	834.3479
131.049088	736.003784
131.085999	378.297943
133.065002	8414.698242
133.073944	123.997322
133.100922	23.333319
138.127014	59.227764
141.070618	90.824211
142.070236	43.624321
143.084824	73.378426
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145.064514	3631.730225
145.075043	69.397034
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147.080627	384.998199
153.069	70.850838
155.061661	257.970123
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157.06488	13533.950195
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157.763474	19.452112
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159.09874	57.429558
167.085144	95.983368
169.076736	31.912029
171.080734	178.612854
171.117874	355.005493
173.095444	180.058441
174.100632	57.680523
181.101761	208.187363
185.095551	535.490662
197.095474	66.238174
199.111694	9769.170898
199.129257	103.87793
200.63031	16.623863
201.110184	38.164215
201.127701	6245.839844
201.137848	116.903061
202.732315	17.146366
203.351944	12.353221
209.106064	29.867119
211.112869	26.237314
215.142838	105.54998
226.153854	30.800322
227.14267	621.759766
242.155762	149.214844
243.160126	53.011265
244.170105	785.709656
284.190033	36.274616
284.200317	527.096069
312.179504	40.810478
312.232574	37812.417969
312.253296	350.067444
312.277924	11.12366
313.138916	13.74053
313.263885	36.26379
313.279236	42.7313
314.428833	23.603125
314.718781	25.085331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226064
PEPMASS=549.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MPC-3100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(=O)N1CCC(CCn2c(Sc3c(Br)cc4OCOc4c3)nc3c(N)ncnc32)CC1
INCHI=InChI=1S/C22H25BrN6O4S/c1-12(30)21(31)28-5-2-13(3-6-28)4-7-29-20-18(19(24)25-10-26-20)27-22(29)34-17-9-16-15(8-14(17)23)32-11-33-16/h8-10,12-13,30H,2-7,11H2,1H3,(H2,24,25,26)
INCHIAUX=CVBWTNHDKVVFMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226064
SCANS=14581
42.034767	60.300632
44.049767	120.326866
45.033611	443.351105
55.018532	91.14576
55.05434	192.128677
56.04945	303.909637
58.065269	79.514359
67.054932	49.002594
70.065369	319.797913
72.043663	43.890499
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79.054848	41.703682
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82.064682	580.523926
83.085327	215.993393
84.080841	317.676758
84.98645	17.829256
91.053452	26.04533
93.069748	142.095245
95.072044	21.020769
95.085983	297.283356
108.045563	106.75988
108.081032	207.864777
110.05883	47.460182
110.096298	1008.393494
110.107376	24.293678
112.112221	13174.074219
112.123917	105.92569
112.7304	10.072818
113.089592	15.407668
135.042664	40.60614
136.061172	67.807312
136.113144	42.048248
138.091614	66.748116
138.127396	649.230469
139.006882	244.632782
140.107346	77.263191
153.000824	42.783844
153.02562	26.569807
162.075638	45.404343
166.017395	1051.549072
167.015274	98.706184
168.033371	234.222076
184.133759	633.671082
199.948624	71.661308
201.102219	25.222494
214.109406	282.470459
232.905975	13.321316
243.136078	1205.408203
244.145523	25.034033
245.151138	174.010452
277.121918	776.505249
286.046265	43.427128
287.047272	204.795517
299.162476	66.048973
317.167236	73.024773
349.143433	73.187958
365.96048	15.077408
365.965485	1222.815063
365.982452	56.919777
367.963562	959.310181
475.051758	28.042282
476.057587	29.53038
477.071503	1103.553833
479.068359	1158.544312
480.074524	54.240772
503.047913	30.829439
503.065521	20.647709
503.078674	49.714275
503.090576	44.89534
503.093719	79.007675
505.061615	386.429138
505.067322	240.135391
505.089844	193.177338
506.057556	15.493188
507.063873	502.266388
531.081848	275.380737
533.071838	27.059566
533.079468	97.121384
549.090942	5115.41748
549.11792	38.283382
549.141296	18.858517
550.098633	40.426376
551.069092	102.702316
551.089722	6351.538574
551.105957	21.668358
551.122742	50.857822
552.542908	14.514307
553.231079	11.627072
554.408691	11.3169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226065
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MC-4R Agonist 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(C)c1c(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3c(F)cc(F)cc3)CC2)ccc(Cl)c1
INCHI=InChI=1S/C30H38ClF2N3O2/c1-18(34-19(2)37)25-14-21(31)6-8-23(25)20-10-12-35(13-11-20)29(38)27-17-36(30(3,4)5)16-26(27)24-9-7-22(32)15-28(24)33/h6-9,14-15,18,20,26-27H,10-13,16-17H2,1-5H3,(H,34,37)
INCHIAUX=ZCWVNCMFYHPHCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226065
SCANS=14582
56.050117	182.995773
127.035896	117.749237
182.079163	242.599899
210.075241	73.500076
293.141724	538.485779
295.139038	212.511551
490.207794	946.285461
492.201111	538.983948
547.273621	140.767014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226066
PEPMASS=490.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SM-6586 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(c2nc(CN(C)Cc3ccccc3)no2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C26H27N5O5/c1-16-22(25-28-21(29-36-25)15-30(3)14-18-9-6-5-7-10-18)24(23(17(2)27-16)26(32)35-4)19-11-8-12-20(13-19)31(33)34/h5-13,24,27H,14-15H2,1-4H3
INCHIAUX=HHVCXSOKQHQGFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226066
SCANS=14583
48.859207	11.0
49.72813	122.0
91.027161	88.0
91.054176	12410.476562
91.067558	99.0
91.184563	56.0
91.738823	36.0
91.758377	13.0
92.042946	111.0
92.148453	12.0
92.237427	40.0
95.651802	25.0
103.05378	96.0
134.096283	2050.0
134.653412	43.0
147.090912	193.0
176.119827	193.0
267.085205	66.0
267.092896	118.0
315.098572	64.0
457.19278	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226068
PEPMASS=407.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DA-6886 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCn2ccnn2)CC1
INCHI=InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)
INCHIAUX=AULLTYAISZREAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226068
SCANS=14585
56.048996	322.056763
63.022503	172.715408
68.049835	190.598129
70.065025	521.97821
81.069489	97.128067
82.039589	313.65387
84.081329	554.265137
90.033218	982.431335
92.049225	170.600708
93.05748	362.996887
95.07299	98.489532
98.095337	153.076447
100.07534	105.470863
110.07106	2483.071533
110.095886	1350.617554
110.104355	146.830185
110.759293	34.400326
113.003021	155.434906
114.999199	78.601318
124.112114	184.325089
126.010742	1160.240967
128.008041	166.578232
128.026657	301.49057
138.129135	381.621857
140.997406	1389.769775
142.995087	212.624039
153.099808	110.828163
154.005692	214.223785
156.001984	82.034378
156.13588	112.255722
168.992752	1080.443115
170.036682	100.196655
181.128235	200.232635
184.015869	42282.113281
184.031052	246.735657
186.013046	7652.92334
207.159195	232.695389
250.164627	146.790085
267.089111	261.504333
281.105988	150.285583
310.132202	882.565552
324.136932	69.412537
324.151093	81.190224
338.16272	5132.767578
338.175659	174.241211
407.197052	1022.71228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226069
PEPMASS=296.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=114460-08-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
INCHI=InChI=1S/C17H17N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8,10,19H,6,9,18H2,1H3
INCHIAUX=AQTITSBNGSVQNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226069
SCANS=14586
44.050522	85.728996
51.023243	186.106293
65.038681	270.87558
65.044807	46.183704
75.022346	143.697174
76.016586	53.395039
77.038589	2091.801025
77.046524	85.996338
78.036453	111.701393
79.054314	300.038147
80.048859	35.690762
89.037384	64.476509
91.054436	478.225311
92.049026	1049.948486
93.063477	25.755934
94.06517	200.108795
94.074669	24.276363
101.038422	268.297607
102.03363	870.386536
102.046333	72.994392
103.054489	1493.651245
104.014496	41.222431
104.04921	1283.672974
105.033333	267.296234
105.046272	113.464149
105.069824	129.803787
106.064743	400.757751
107.059441	304.555145
109.04969	73.479263
114.032639	73.74575
115.053986	285.560822
116.048218	65.288239
117.057213	254.934586
118.052765	1750.040771
118.064415	811.930115
118.088089	44.946648
119.050018	83.79422
121.075485	83.721764
122.035072	57.194393
122.072731	264.765533
128.04953	2609.540039
128.057419	64.878319
129.043915	123.09877
129.99826	54.764088
130.028229	641.503723
130.039871	73.807816
130.065292	2318.211182
130.074738	93.959061
131.048737	751.072144
131.061432	358.204773
132.053635	39.068729
132.080154	321.888916
135.043472	263.138428
141.070465	19.842291
142.06517	96.684929
144.043472	87.04924
144.053665	160.441711
145.075912	1659.670532
146.061554	346.003693
147.091599	23.146252
148.076141	96.354317
150.05191	28.770494
151.053513	145.677109
155.060287	95.179298
156.044159	761.486084
158.046951	73.803734
158.059891	241.105682
159.04213	131.237427
160.038986	6731.712891
160.049347	39.567986
160.086304	154.67868
161.045959	819.080505
161.059921	854.559326
162.066956	162.508026
165.068375	124.705551
167.072662	137.051727
167.087372	65.189255
168.079346	229.146896
173.058746	77.60112
173.070786	895.570618
174.056122	129.055374
174.069763	278.011963
176.071976	211.984314
178.060349	64.811111
178.085754	60.989536
179.072159	298.315155
186.055252	1242.937988
187.048401	122.723076
188.057693	917.168884
188.06987	3261.587646
188.091217	12.696344
190.304184	13.739562
193.089127	58.372009
194.082306	37.588684
195.091843	972.53064
196.075409	63.845406
196.091049	140.486221
203.081345	662.621643
204.076813	30.762611
208.077866	98.218224
208.110672	54.251503
209.114944	93.88694
221.108109	68.954094
223.086792	818.724731
226.086182	86.624321
236.072495	91.939636
236.104935	63.207592
237.079163	1433.46106
238.08667	1559.561279
239.079529	372.887299
250.073715	61.596493
252.088028	86.852882
252.100693	95.181763
253.015991	20.368736
253.097153	10052.083984
253.108505	57.975666
253.123734	29.710247
266.111237	144.487549
266.121857	160.269714
279.113464	832.253601
296.139709	12758.554688
296.159546	52.639915
297.408783	14.603251
297.706604	29.231846
298.13974	49.092304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226070
PEPMASS=334.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benclonidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl
INCHI=InChI=1S/C16H13Cl2N3O/c17-12-7-4-8-13(18)14(12)20-16-19-9-10-21(16)15(22)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,19,20)
INCHIAUX=YHEMKMZUJKPOCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226070
SCANS=14587
51.023411	843.403015
77.038361	29990.224609
77.048431	216.227905
77.409004	23.982824
78.415878	13.78754
95.049049	1349.999023
105.03347	45363.65625
105.045151	1029.882812
105.33197	31.075157
105.627052	16.855869
148.075256	3352.299072
228.008896	554.51593
248.003052	1123.912964
248.022873	23.959995
334.05249	997.040955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226071
PEPMASS=329.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1
INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226071
SCANS=14588
241.010773	307.620758
270.043762	54.624649
270.051636	64.577316
329.099457	182.054047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226072
PEPMASS=307.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4H-1-Benzopyran-2-carboxylic acid, 5-(2-hydroxypropoxy)-4-oxo-8-propyl- [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c2oc(C(=O)O)cc(=O)c2c(OCC(C)O)cc1
INCHI=InChI=1S/C16H18O6/c1-3-4-10-5-6-12(21-8-9(2)17)14-11(18)7-13(16(19)20)22-15(10)14/h5-7,9,17H,3-4,8H2,1-2H3,(H,19,20)
INCHIAUX=YQCGBHBRCNCNLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226072
SCANS=14589
39.023159	78.657425
41.038811	293.851532
59.049362	1065.857544
68.997238	15.843075
77.037811	55.651936
91.053123	151.378311
102.048317	28.187792
105.033524	98.734734
107.050682	54.477024
115.050125	37.132755
115.055183	86.223801
118.042519	135.137695
127.054863	36.143505
128.06279	76.876633
129.034164	191.465134
133.026871	47.823055
145.062912	98.04007
146.035324	139.649094
158.036087	109.128151
159.078064	60.924255
173.096985	13.280314
174.030579	416.083893
175.750793	38.438305
176.046524	199.771271
176.050919	17.702433
179.070419	83.025452
187.112137	73.097183
202.026382	304.435333
205.085693	99.332092
207.026093	76.49649
215.105957	44.193439
216.112045	48.79126
217.047684	71.129982
219.029205	1714.053711
219.044037	49.307449
219.066757	35.388527
221.082245	39.376987
232.072128	40.602982
243.103012	46.703419
247.061844	125.809578
249.075531	9370.65332
249.088547	52.428856
261.11261	790.44043
271.089996	79.458069
271.097778	187.768967
289.107086	1547.123779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226073
PEPMASS=303.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3504082 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CC(=O)Nc1ccc(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C16H15FN2O3/c17-12-3-1-2-11(8-12)10-22-14-6-4-13(5-7-14)19-16(21)9-15(18)20/h1-8H,9-10H2,(H2,18,20)(H,19,21)
INCHIAUX=FSCRYJCZPUSDDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226073
SCANS=14590
43.018036	360.26709
44.012745	127.661621
79.041908	21.628046
80.049202	192.72113
83.029434	559.679626
89.037689	51.26685
105.057022	426.968536
107.037842	69.615829
108.044754	229.874207
109.044739	10844.02832
109.054276	303.537964
109.05999	71.60038
109.87616	35.128685
121.054749	43.274033
131.03949	77.665047
134.047623	71.207611
149.045334	429.237335
153.06839	143.876953
173.075821	48.973854
176.058762	41.406693
177.042419	403.097717
216.082596	122.023758
218.098022	471.349823
242.092957	109.791695
243.090759	135.80751
244.07692	142.29126
285.105865	218.705841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226075
PEPMASS=533.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=209957-47-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccccc1-c1cc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
INCHI=InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
INCHIAUX=ZLUOAFAJSUPHOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226075
SCANS=14592
89.038391	201.737839
120.045181	121.151031
128.049591	49.57719
129.056595	10.385332
153.071396	50.093224
155.059097	274.949432
163.011795	311.590942
179.074753	81.832909
180.075455	28.574183
180.08046	117.221809
183.05394	241.43219
185.061127	63.004032
186.071548	635.568054
197.062637	49.508556
198.071823	585.439331
200.065887	44.172352
201.058914	45.767929
219.03688	75.903534
225.065689	200.51413
232.044571	32.671642
239.043304	475.34314
251.043152	1714.217651
251.056473	120.225609
252.039062	58.189129
254.094803	98.228134
265.057007	3150.530273
266.064758	128.422897
268.07196	99.322365
269.055817	192.347946
278.064758	2698.765625
278.080933	63.402977
278.251343	38.152821
304.044464	91.159668
350.111908	37.178783
353.085266	70.149055
368.109528	42.788776
368.121185	70.964066
368.133881	72.682655
373.093994	31.764666
374.095764	68.231316
374.107361	100.060104
377.100372	101.892113
386.092407	50.192165
389.115509	173.016403
397.102295	264.748566
399.098816	247.474182
400.080841	108.062172
409.093872	42.820126
409.118347	79.371086
416.095184	13.026892
417.109131	1291.795654
418.132355	88.100845
419.079956	146.4086
419.104889	779.927917
420.130859	44.391518
433.080078	69.527283
436.106842	171.227539
437.097107	22.196873
437.114746	8130.572754
437.148346	96.657036
437.17334	20.749147
451.074341	35.781544
451.093903	16.671928
453.087006	198.756271
455.069489	33.943142
456.084351	152.871445
476.086395	1598.630371
479.067932	193.350266
489.109497	18.150974
494.092773	209.199341
495.106018	57.838558
496.095123	6219.630371
496.115509	40.613461
496.132843	35.900009
496.179749	12.69829
497.079834	15.236713
497.144073	26.51161
498.089569	13088.347656
498.115173	79.927025
498.128448	14.693618
498.577728	29.660074
498.629517	19.178459
498.744507	11.98712
499.036896	28.254181
499.074585	2753.175781
499.124756	82.456902
499.93866	29.686087
500.075745	99.069878
500.089142	90.111343
500.160095	36.114441
502.223022	11.908929
514.10199	229.560745
514.108032	252.080093
514.125	46.010021
516.100708	4779.983887
516.13385	43.937664
517.085693	148.511978
517.132568	48.661861
533.125366	469.761353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226077
PEPMASS=313.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benzindopyrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(Cn2cc(CCc3ccncc3)c3ccccc32)cc1
INCHI=InChI=1S/C22H20N2/c1-2-6-19(7-3-1)16-24-17-20(21-8-4-5-9-22(21)24)11-10-18-12-14-23-15-13-18/h1-9,12-15,17H,10-11,16H2
INCHIAUX=VRJCKJKZCZLXBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226077
SCANS=14594
39.023521	179.392929
50.01593	40.574501
65.038506	1279.565063
65.043144	174.30571
80.948418	35.294197
90.861298	28.780704
90.992699	31.431139
90.998993	48.050262
91.015175	81.370583
91.027405	125.701927
91.054237	81446.40625
91.0653	1378.448486
91.073097	15.169965
91.331482	142.311295
91.337532	80.227318
91.506706	21.652414
91.630112	10.892283
91.718697	14.796229
91.73732	12.282832
91.898041	20.837147
91.974892	12.501935
92.009201	23.966896
92.186577	18.831024
92.251572	16.822159
92.452118	33.237698
220.111801	20645.650391
220.130676	23.844528
220.13652	23.738483
220.196075	35.676239
220.210571	29.269075
220.31929	13.741329
220.841599	16.114607
221.131256	89.063438
222.112061	39.334377
222.121475	36.266411
222.145493	17.881695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226078
PEPMASS=293.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=luzindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCCc1c(Cc2ccccc2)[nH]c2ccccc12
INCHI=InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)
INCHIAUX=WVVXBPKOIZGVNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226078
SCANS=14595
43.018085	60.180897
44.049408	147.554657
65.038902	1638.230591
77.037697	155.442398
78.037041	75.310966
79.053841	67.705582
86.060448	836.221558
86.065353	45.320789
90.04615	71.975113
91.024315	53.509773
91.035118	37.510555
91.054176	31587.349609
91.064514	228.990356
91.071922	129.13649
91.472748	61.537418
91.506088	23.70845
91.617233	16.344856
91.757523	19.930313
91.840714	13.598952
92.074593	78.911079
103.054054	374.032227
104.048958	112.029053
105.072441	47.638527
106.065262	478.546234
115.053978	3311.572021
115.06572	76.848106
116.049438	391.768982
116.061905	245.587067
117.069809	5545.772461
117.083054	110.769798
127.053825	84.90995
128.050613	120.105827
128.061584	748.473328
129.069168	2659.269775
129.078918	59.383499
130.065109	3875.577148
130.074326	145.517258
132.080688	86.649338
141.057404	77.39595
141.070343	97.43145
142.06459	372.955658
142.078644	62.946491
143.072754	4703.160645
143.090271	64.257988
145.062515	52.517239
154.066483	279.999695
155.062363	40.805485
155.077744	78.778168
156.080566	3023.174316
156.094543	100.203438
157.082214	40.93153
178.07869	91.275032
193.098999	57.610008
202.078949	36.440975
204.080124	266.785736
205.087387	283.440002
205.09729	110.565269
206.094711	298.483673
217.089615	204.787033
217.101425	77.6633
218.097275	1429.760376
218.109985	45.682751
219.104233	2245.331787
222.129028	165.172546
232.110229	227.138214
234.127838	17546.90625
234.149063	77.802086
235.037048	35.213142
258.122223	31.511095
258.127594	71.792747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226079
PEPMASS=462.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-5108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1(Cc2nc(Nc3nccs3)ccc2)CCC(Oc2c(F)c(Cl)ccc2)CC1
INCHI=InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
INCHIAUX=LCVIRAZGMYMNNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226079
SCANS=14596
67.054253	115.185059
74.006226	403.895569
79.054337	485.947723
86.005173	224.128403
93.056793	121.736313
105.046356	172.92392
107.059753	73.849251
108.068443	278.095856
119.060059	1265.600586
121.075058	156.685425
131.060745	111.536278
144.083908	67.055794
148.009247	64.283028
151.03096	80.106499
155.073212	99.272415
157.074905	129.618546
158.070755	221.873596
162.035645	88.824074
170.096695	362.863586
172.088013	52.940735
172.111389	261.89975
173.105209	164.160706
176.028214	61.458263
177.034973	144.463943
185.107208	153.998138
190.043167	1069.772583
191.051163	6732.273926
193.048019	131.055954
193.065765	58.99564
204.059555	275.16156
216.055222	69.983063
228.060333	238.646851
230.074203	67.531914
242.077347	124.693291
268.094238	214.982056
270.106354	10559.334961
270.122284	28.592535
270.258362	37.355267
271.126984	134.451157
298.101044	990.856567
316.112244	463.818207
416.099518	14936.147461
444.074402	97.119469
444.09436	8751.816406
444.135071	51.406395
462.105927	1617.494751
464.085754	37.405273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226080
PEPMASS=598.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226080
SCANS=14597
287.107788	245.663559
287.118927	738.505676
289.11496	136.217804
306.109344	1075.292969
306.119598	73.80529
448.170929	36.02449
598.236267	3584.716553
599.219849	17.073494
599.242859	60.730423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226081
PEPMASS=576.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226081
SCANS=14598
79.053841	399.034058
101.042	173.780472
104.053513	109.314186
105.070351	1210.908813
107.049141	874.944397
115.055183	174.749969
116.051086	416.963318
132.081619	318.135132
133.06398	337.533722
135.043945	13229.547852
135.062836	61.135139
137.066193	54.962795
236.108749	105.594582
248.103302	66.888527
265.137238	297.293182
284.128326	2053.923828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226082
PEPMASS=590.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226082
SCANS=14599
460.150604	269.131073
482.125732	136.595673
484.119476	70.069649
590.148193	559.877808
592.148926	856.71167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226083
PEPMASS=568.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1352066-68-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cc(Cl)ccc2)C1c1ccc(Cl)cc1
INCHI=InChI=1S/C28H35Cl2NO5S/c1-17(2)24(16-37(35,36)18(3)4)31-26(19-9-11-21(29)12-10-19)23(20-7-6-8-22(30)13-20)14-28(5,27(31)34)15-25(32)33/h6-13,17-18,23-24,26H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=DRLCSJFKKILATL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226083
SCANS=14600
38.015717	45.774418
39.023125	166.604111
41.038929	521.049194
43.018135	168.587311
43.054531	349.035065
44.049618	66.883492
55.05463	98.934761
63.984989	60.003136
65.038956	60.644405
66.985046	8483.12793
66.993484	58.570221
67.055832	68.781143
68.980392	184.366043
69.034248	113.542328
69.069809	10153.337891
69.078506	162.031601
71.085487	477.219849
72.080605	1634.123657
72.090065	46.844536
81.001366	149.143265
84.081291	83.30442
86.061104	53.851524
86.096252	109.989685
87.103271	100.400215
98.059807	142.285477
99.026237	348.637878
108.939438	58.170265
109.014328	47.531528
109.031708	30999.865234
109.043915	262.454254
111.027626	1183.508179
114.092422	98.663528
116.052979	140.569901
117.036575	1056.35498
125.014977	3548.428223
127.012047	799.029175
127.043869	69.888878
134.06308	172.818405
135.047577	5407.768066
135.056442	147.391678
137.015823	175.58931
137.043335	126.602959
138.994293	257.891022
139.01152	93.06868
139.030502	534.083618
140.991089	61.077248
141.027771	183.149033
149.015686	474.749878
151.013519	52.975636
151.031662	170.434143
152.074127	2356.279541
153.070267	115.366409
154.078247	127.286858
154.121536	65.317932
163.029434	93.809387
165.009735	106.776443
165.045197	69.163063
165.070526	49.442673
177.046082	83.001671
177.095871	532.843079
189.044693	162.159683
191.061859	132.361359
192.087875	48.428532
194.120972	16709.15625
194.135757	111.707062
195.116119	80.596214
196.116348	409.390503
200.046082	53.775089
202.078949	64.734123
226.054642	167.574158
228.049225	57.282356
231.114578	55.497044
235.008362	244.686371
237.005219	73.327728
251.062164	82.538292
252.071716	207.958359
254.071106	65.06543
261.014099	68.482712
261.023621	1084.89856
262.02356	165.093262
262.148102	57.813606
263.019928	822.970215
266.084747	102.104874
276.071808	61.968803
278.065247	66.438583
287.036255	455.620789
287.041382	254.26709
288.033264	64.105247
289.035858	622.887268
293.072388	83.216309
294.078979	211.237885
301.041138	88.09539
301.055176	2853.958008
301.07254	146.030838
302.072723	58.284534
303.051849	1306.759888
311.03299	61.403931
311.041138	159.082611
313.019226	57.886765
313.035828	112.328789
313.056641	84.161545
315.033264	537.69165
315.054443	106.65448
316.024872	79.895676
317.032532	440.619537
329.049774	5876.427246
329.060211	65.947205
330.03775	48.611454
331.03653	99.251884
331.04715	2660.083008
356.053986	78.038002
357.043304	1470.095825
359.041321	816.139648
374.069244	488.057739
375.053131	47.594067
375.06662	50.208279
376.066833	250.013504
428.119751	292.868011
430.105865	84.989517
442.124207	147.224243
442.130127	139.221832
443.138763	66.910423
460.136902	46.591755
460.147461	124.708771
462.142151	74.905312
472.089935	244.716019
474.088501	91.920403
550.157104	742.002808
550.162781	135.187653
552.157104	695.304993
568.167786	398.229187
569.178589	157.292114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226084
PEPMASS=455.017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL17241491 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1c(F)c(Cl)cc2
INCHI=InChI=1S/C19H17BrClFN2O3/c1-19(2,27)10-24-16-13(7-8-14(21)15(16)22)17(25)23(18(24)26)9-11-3-5-12(20)6-4-11/h3-8,27H,9-10H2,1-2H3
INCHIAUX=KCSPIVRSJASORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226084
SCANS=14601
45.033287	122.0
53.74918	11.0
73.065018	121.0
89.039169	225.0
133.101471	62.0
139.990585	62.0
168.964584	1493.160767
170.961182	531.0
183.996063	86.0
187.033722	106.0
197.97403	28.0
200.759369	25.0
226.998657	100.0
283.114746	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226085
PEPMASS=453.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=251577-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O
INCHI=InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
INCHIAUX=KULAYTGUTXCHSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226085
SCANS=14602
40.226532	77.859406
52.02673	86.521614
54.042473	812.602234
56.059032	145.211029
61.018036	57.33625
69.049927	233.337921
74.028343	73.964767
81.035126	71.018959
81.048462	35063.339844
81.05883	345.58606
81.205719	16.875805
81.584625	19.893536
81.651665	15.699347
81.681343	18.624033
81.871201	28.501221
82.045341	274.029755
83.06382	100.784081
87.027466	38.610279
96.057671	972.279724
104.054863	241.847153
106.074135	72.66008
118.06942	75.770515
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150.060974	24.679365
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153.068192	80.215965
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165.070572	443.923462
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177.067429	36.159645
178.077682	1703.690674
179.08522	3920.75415
179.096054	89.383934
179.102554	25.280169
180.079163	43.039917
181.101105	1245.457031
181.112091	75.481133
182.090164	50.272743
183.117783	178.635223
191.078751	88.199722
191.08699	90.892387
192.092865	197.039093
193.088577	263.456787
193.101364	616.837097
194.01152	44.829861
194.096008	5146.091309
194.112289	16.204226
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195.116257	257.179382
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219.116211	96.560608
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223.09935	8475.492188
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224.081177	85.431259
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224.106995	64126.121094
224.118134	57.302078
224.125763	820.559875
224.202087	15.519294
224.246185	23.476307
224.355438	22.553921
224.540924	80.728752
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225.03537	14.381871
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225.43045	17.097572
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226.107056	18.017952
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235.098999	20.563066
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249.140198	80.881264
255.083984	264.946106
258.094269	62.401272
259.116516	43.168018
259.123199	341.15387
260.106537	208.137543
264.101776	1906.377563
264.140228	183.660294
269.107819	54.390701
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275.116791	539.783142
276.151215	1061.734375
277.109344	407.765961
277.148376	21.886759
279.148315	165.715225
282.11261	3729.862793
286.133759	554.144531
286.143738	96.409515
287.117584	3474.334473
287.140198	121.524979
288.114929	112.85704
295.115875	12.396503
304.144653	3113.886963
304.154755	47.338837
305.154175	42.995972
312.142212	287.514984
323.09848	891.104553
325.143707	117.633553
325.154633	1587.538696
338.122955	158.750031
339.129486	34.67527
339.99649	22.420801
356.132202	742.388855
374.164764	41.011395
1106.577148	13.656981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226086
PEPMASS=334.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=932375-35-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
INCHI=InChI=1S/C18H24FN3O2/c1-12-10-17-16(11-15(12)19)20-18(23)22(17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
INCHIAUX=XGJTUORNDQJFHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226086
SCANS=14603
41.051086	99.36573
42.046894	238.225067
55.062931	511.462921
56.058094	193.526855
57.077332	293.329926
67.060242	395.884918
81.077202	104.785164
82.06974	282.452698
84.083771	506.710999
124.113083	216.089508
168.138641	400.800507
205.075958	239.478256
219.093857	553.263428
233.108948	845.925293
250.135742	722.43457
262.134308	377.795685
334.181244	103.75618
334.193573	1740.694214
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226087
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226087
SCANS=14604
42.046703	411.202911
44.061134	1803.82373
53.047314	62.309536
55.062695	1358.101074
56.057743	1811.756958
69.075127	617.060242
70.070511	4438.708008
72.085976	72.440048
79.058189	458.990051
81.073692	2878.320068
83.07653	55.182007
84.084358	305.819794
96.082466	295.796967
98.056488	61.392185
98.098709	47779.0625
98.110306	619.858459
98.38662	90.336723
98.675835	14.246285
98.699692	32.038273
98.966759	10.401845
99.095421	15.853091
99.135399	26.298676
99.148582	10.066954
109.046371	882.055786
159.041122	11028.254883
159.052979	261.913086
161.670776	32.633488
169.171921	183.509857
170.17775	52.836105
182.960297	11.246082
200.065613	67.955711
228.063629	53.416901
283.916565	31.495995
284.070892	14.521626
284.126282	95542.65625
284.146027	2653.590332
284.269165	12.746263
284.294861	15.167532
284.342804	17.395435
284.61438	70.406219
284.624695	178.320602
284.919189	33.464767
285.282928	13.65009
285.37851	27.642305
285.619385	13.3325
285.647583	27.101324
285.702057	40.683052
285.735168	24.812519
285.923126	10.724422
286.257172	25.680262
286.528259	19.581581
286.801331	19.363033
355.200043	429.326965
356.204193	147.058884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226088
PEPMASS=368.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=372198-80-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O
INCHI=InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)
INCHIAUX=KZWQAWBTWNPFPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226088
SCANS=14605
25.894459	55.924618
42.046234	220.349869
44.061272	7276.483398
44.069683	64.423325
44.998985	17.121777
48.668465	10.573584
57.065159	209.862564
58.072559	740.444946
74.043205	18.373064
74.057205	191.048798
74.064796	50201.761719
74.075516	739.095886
74.315025	108.94902
74.320305	63.259777
74.556816	23.052616
74.745483	11.018251
75.060966	113.210876
75.082939	33.424625
75.197281	45.438297
91.057068	254.279922
101.96212	32.555305
102.056511	38764.054688
102.069023	237.426071
102.685349	13.381743
102.918442	19.350859
102.990295	23.073195
103.073425	37.770535
115.053162	166.197601
117.07106	801.359619
127.035049	75.657097
145.02507	270.961609
183.060745	224.324722
203.068176	36.660076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226089
PEPMASS=358.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1
INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226089
SCANS=14606
44.061562	247.012543
44.064049	24.661205
45.170498	21.254921
59.019691	27.764305
74.01017	21.988428
74.064392	40.159519
99.04586	24.737547
104.018295	535.755859
132.012756	35.743656
171.026459	82.801491
172.031891	20.506271
176.008804	30.820015
201.036591	33.709888
207.00061	24.5807
207.005569	47.622787
226.005829	2184.281006
226.018082	20.293079
228.001068	55.902584
239.008514	48.788631
248.436707	32.723068
254.001007	233.104782
268.899963	10.768763
268.924194	11.723539
268.959106	39.612206
268.984161	16.290102
268.99704	33.184731
269.013733	23.255436
269.024597	28254.423828
269.03476	73.220482
269.044434	261.502777
269.367554	27.799376
269.499603	11.541747
270.042603	83.794487
270.099854	10.332541
270.553894	14.415387
270.698486	11.700947
271.018066	54.708984
271.036957	18.41025
272.022614	32.18581
341.065247	27.953253
358.07193	203.580673
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226090
PEPMASS=458.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3358912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1
INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)
INCHIAUX=MVGWUTBTXDYMND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226090
SCANS=14607
43.570885	11.0
47.014534	11.0
51.920143	11.0
55.062717	73.0
67.058846	144.0
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77.041634	115.0
81.074562	261.0
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91.056419	78.0
93.072533	97.0
95.086777	346.0
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109.045898	287.0
110.060799	108.0
111.091301	11.0
116.058578	111.0
118.061928	88.0
129.068176	74.0
130.078247	130.0
135.306412	11.0
136.111435	65.0
143.073837	406.15567
143.078522	451.84433
144.079987	620.0
144.087448	118.0
145.052414	65.0
146.060455	111.0
147.041534	82.0
156.079742	75.0
156.093475	92.0
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159.04126	12976.46875
159.73082	35.0
159.82016	53.0
160.094269	13.0
160.304993	15.0
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163.111038	65.0
165.052444	126.0
165.060516	95.0
171.068359	890.0
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172.058289	11.0
172.58197	34.0
174.195084	12.0
175.037689	128.0
181.12262	218.574768
185.055038	748.443726
185.172989	48.0
189.068054	11.0
192.105743	121.0
202.122559	64.0
203.09407	590.0
207.098709	72.0
226.141724	91.0
227.103943	1899.241333
227.11586	101.0
227.871552	15.0
230.081802	66.0
231.089905	295.287415
233.155701	117.0
234.310669	24.0
290.098328	82.0
306.112457	78.0
307.592621	12.0
344.161346	86.0
372.156525	116.0
388.192139	53.0
389.833923	13.0
398.170502	3006.688721
398.204559	118.0
399.672699	43.0
401.760284	31.0
412.181915	97.17308
414.19873	65.0
415.241425	11.0
430.196625	1568.64917
439.170349	93.0
439.19339	81.0
457.355377	49.0
458.17865	38.0
458.195618	256.0
458.232452	129.0
459.069977	11.0
459.211334	95.0
460.076721	25.0
487.366425	97.0
588.698669	11.0
650.544556	11.0
854.929504	11.0
858.202515	11.0
1002.312012	11.0
1148.114258	11.0
1189.311768	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226091
PEPMASS=362.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8668441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C14H20FN3O7/c1-5(2)8(16)13(22)24-4-7-9(19)10(20)12(25-7)18-3-6(15)11(21)17-14(18)23/h3,5,7-10,12,19-20H,4,16H2,1-2H3,(H,17,21,23)
INCHIAUX=CUDUXVBVSUAOTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226091
SCANS=14608
43.029598	56.110367
55.026749	136.06691
55.062508	1120.839844
56.057899	51.340878
69.040054	176.090546
72.08593	3181.738281
72.091988	113.238617
72.100784	43.387836
73.033279	102.553986
79.02388	35.920021
97.030502	2364.776855
115.040794	129.199493
131.023346	64.823875
173.036179	41.295864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226092
PEPMASS=357.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226092
SCANS=14609
110.061646	114.433174
132.046066	61.054688
137.070511	160.906921
159.055618	99.754662
189.067886	51.05666
191.08049	42.327328
213.092331	46.098572
215.079895	235.638718
231.074173	123.303329
242.091446	1161.35144
274.117401	330.588715
296.098755	95.873543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226093
PEPMASS=335.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226093
SCANS=14610
55.062717	116.0
68.056511	147.0
78.037239	94.0
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106.072517	91.0
109.077736	67.0
117.055557	113.0
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131.062485	201.0
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169.069748	109.0
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174.076935	123.0
185.071732	220.0
186.1017	45.0
187.086456	94.0
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199.086136	89.0
200.055725	92.0
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214.091888	242.0
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229.084671	110.0
230.091324	115.0
231.076309	102.0
242.091003	1802.338501
242.106171	102.0
242.11351	45.0
243.383514	25.0
260.09729	78.0
274.121613	95.0
320.152344	11.0
455.74118	11.0
502.199738	11.0
725.343933	11.0
772.132019	11.0
854.488647	11.0
1094.321533	11.0
1239.584351	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226094
PEPMASS=467.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FTI-2153 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1
INCHI=InChI=1S/C25H30N4O3S/c1-17-6-4-5-7-20(17)22-12-18(13-26-14-19-15-27-16-28-19)8-9-21(22)24(30)29-23(10-11-33-3)25(31)32-2/h4-9,12,15-16,23,26H,10-11,13-14H2,1-3H3,(H,27,28)(H,29,30)
INCHIAUX=KZCMMZOLCBZLNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226094
SCANS=14611
75.030983	111.562012
81.04847	5821.378418
88.023575	97.979591
96.057137	126.35479
165.070938	159.427002
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179.086166	699.51123
194.096359	808.252991
195.081177	210.703293
195.102997	1659.673706
207.080246	4076.45874
208.074249	515.820801
218.096313	1649.028809
219.079102	93.948196
223.098846	3502.769531
224.107269	18231.623047
224.122452	116.130302
225.009003	26.510204
259.121979	43.241756
260.106293	118.172684
264.101318	511.91684
268.133759	62.541599
276.148285	851.929993
278.116302	190.13031
278.138214	33.979591
279.150391	183.566574
286.133148	291.105194
287.116791	1083.16626
296.129669	744.91333
304.144073	1118.923462
305.136078	80.193092
339.170593	562.975281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226095
PEPMASS=588.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E-7090 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)n1ccc2cc(Oc3cc(NC(=O)c4ccc(C5CCN(CCO)CC5)cc4)ncc3)c(OCCOC)cc21
INCHI=InChI=1S/C32H37N5O6/c1-33-32(40)37-14-10-25-19-29(28(21-27(25)37)42-18-17-41-2)43-26-7-11-34-30(20-26)35-31(39)24-5-3-22(4-6-24)23-8-12-36(13-9-23)15-16-38/h3-7,10-11,14,19-21,23,38H,8-9,12-13,15-18H2,1-2H3,(H,33,40)(H,34,35,39)
INCHIAUX=IBHOLSBDZMIPPT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226095
SCANS=14612
70.070015	32.449207
96.082993	307.560516
105.034401	76.494041
127.09996	92.86586
132.044678	59.249119
157.066696	17.223297
159.068207	104.581871
232.133682	134.64386
498.212433	49.845188
531.258423	12.972055
531.26355	83.911652
570.27002	157.057953
588.283142	1482.864624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226096
PEPMASS=350.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1080622-86-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1
INCHI=InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
INCHIAUX=ILBRKJBKDGCSCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226096
SCANS=14613
58.047447	96.182289
77.042374	104.849419
77.05143	35.973846
78.038231	49.517529
79.045097	121.387352
79.058784	55.977676
83.053337	14.438087
91.045418	286.352692
102.034874	46.672615
104.050163	45.99831
105.045609	209.230209
107.06147	337.695404
117.044815	40.529247
119.02507	40.641411
119.037643	90.595612
120.056381	130.404984
128.037399	201.297333
133.064468	34.591141
134.048309	117.287949
135.030212	46.58493
143.046783	68.965179
145.041077	152.701675
146.035721	87.597809
147.031052	189.034439
150.054443	21.289841
156.029968	44.064716
158.032745	60.130306
159.042267	86.655258
162.044403	51.804131
162.07724	764.663208
171.043976	87.144844
174.043777	166.047989
177.065155	106.989769
189.054199	61.284416
189.064987	712.792847
191.081787	25.528391
204.077438	116.803101
215.056183	19.630283
230.067886	148.139084
231.089844	55.782089
241.097931	47.4067
246.099411	354.381561
263.080688	24.466063
264.08725	132.050537
290.094452	15.179011
292.08316	769.119324
293.092346	432.947754
306.112152	136.794586
308.104523	199.24324
308.114899	2110.00293
309.108398	33.828003
309.496185	13.740446
317.096497	15.897519
334.10437	375.292053
350.136749	3159.963867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226097
PEPMASS=416.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milenperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(F)cc1)C1CCN(CCCn2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)
INCHIAUX=DBESQBZOXMCXPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226097
SCANS=14614
27.012951	37.568226
41.051086	88.520668
80.053329	116.748947
90.037437	70.482338
90.395729	25.863609
98.098961	45.637054
109.046028	128.168411
117.045685	98.995552
118.053787	120.342934
123.024139	374.321136
123.061577	60.082012
134.050049	43.877861
146.056656	77.769646
153.021164	10500.338867
153.031052	237.291489
155.018539	1178.315308
166.027756	53.339577
167.002823	103.344551
167.037262	84.721001
168.007919	541.123657
169.016647	69.835991
174.078491	172.084488
177.071198	194.746613
181.006226	162.570786
181.016159	33409.90625
181.028381	121.749329
181.034424	82.619888
181.045563	47.463474
181.406738	27.220695
181.654373	27.700853
181.75415	31.529207
181.876724	13.684324
182.349136	18.131317
182.992325	20.883001
183.013458	4226.557617
190.107468	126.031433
191.087387	110.517563
194.024506	27.291304
206.097961	58.766315
208.113083	1559.087402
209.031754	174.443802
209.047394	49188.0
209.064667	364.923065
209.141144	44.903198
209.467255	55.73962
209.475739	62.650467
209.578461	11.396203
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210.201065	22.355158
210.391281	14.292151
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211.044724	6190.501465
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211.061401	45.33054
212.052032	56.639114
220.110748	87.192787
246.126373	29.920519
248.140213	192.456757
414.136841	93.467155
416.153534	11329.697266
416.181458	68.117638
416.203918	13.6768
417.138824	79.409554
418.546722	13.074746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226098
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226098
SCANS=14615
21.891972	38.041805
27.211533	41.554611
27.852308	16.228878
36.078461	24.262928
36.940491	42.526245
41.051086	35.655479
42.046402	117.104538
43.052067	56.830421
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58.072723	27848.066406
58.082047	147.465118
58.296177	15.789372
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59.069252	99.301163
67.060135	73.45121
68.055992	80.154289
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70.041809	59.664375
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70.070351	22854.271484
70.08107	228.883789
70.682465	12.075438
70.794724	20.33466
71.067497	86.49324
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91.05809	31.257763
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93.073616	44.599613
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106.06675	250.419388
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112.11322	9911.641602
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121.010056	71.956894
122.015945	41.484226
123.027145	195.857773
123.081711	39.877563
126.055374	41.035385
134.059601	389.757324
135.02446	49.190823
140.106979	1100.805908
150.035522	191.342117
151.022171	57.873661
167.13118	37.598522
168.102661	170.316376
178.032196	4635.016113
178.042969	1951.244507
179.150253	25.989244
180.02887	114.848778
197.164932	5188.30957
197.184128	100.592117
198.161682	38.139278
202.070053	72.197006
206.037292	190.187698
209.166306	120.436028
213.104111	54.381054
214.109512	39.114902
218.064606	148.336075
219.092636	87.139977
225.158981	1302.137451
225.168655	47.435848
230.062622	447.427979
237.160339	97.14917
247.089844	1917.93042
247.102386	33.079624
263.174805	51.034042
275.096375	5235.064453
275.112701	36.941822
276.572052	13.048085
386.190887	71.344193
414.195496	26.52284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226099
PEPMASS=506.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
INCHIAUX=QZVNQOLPLYWLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226099
SCANS=14616
44.061459	433.109528
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56.057484	115.028603
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82.068756	561.430298
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105.072052	54.759434
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226.086472	74.404579
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316.209473	27.257986
317.26593	25.35742
317.934479	25.669069
506.228516	528.811584
507.23761	84.982208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226100
PEPMASS=645.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1
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INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226100
SCANS=14617
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350.070557	35.098789
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453.141693	8325.59375
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454.128448	57.896832
454.688995	19.015911
455.001923	30.350298
455.134949	23.739477
455.152863	46.285782
455.627197	15.264224
456.131805	15.118855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226101
PEPMASS=335.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talosalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1ccccc1C(=O)OC1OC(=O)c2ccccc21
INCHI=InChI=1S/C17H12O6/c1-10(18)21-14-9-5-4-8-13(14)16(20)23-17-12-7-3-2-6-11(12)15(19)22-17/h2-9,17H,1H3
INCHIAUX=SHCYQUDTKWHARF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226101
SCANS=14618
43.030231	45.116718
65.045311	261.563782
77.042488	119.381905
79.026207	54.626785
93.035896	299.263519
101.940964	10.528124
101.951202	289.369568
105.034813	202.583359
120.998764	44.638771
121.029045	5370.8125
121.040085	130.342148
133.029373	541.548828
163.040298	81.484711
173.02121	219.661621
179.962311	102.335999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226102
PEPMASS=365.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1
INCHI=InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3
INCHIAUX=DEJRVULNSZIWLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226102
SCANS=14619
39.036446	140.766449
41.051731	196.524719
51.033104	123.231499
63.029228	345.782837
65.044914	13673.864258
72.988976	120.531883
77.042412	855.198425
79.0578	187.186172
89.041718	7247.626953
89.050842	310.085266
91.027039	192.065735
91.041412	176.00705
91.057182	228135.75
91.068443	9045.691406
91.327866	74.710884
91.333794	795.383606
91.339798	712.737488
91.386406	46.941357
91.55365	35.706787
91.593254	27.938284
91.634041	30.118309
91.668945	20.527784
91.682396	12.941358
91.697266	35.17593
91.731377	53.179001
91.73745	79.710884
91.743965	22.294239
91.750511	32.649166
91.782196	45.411522
92.029991	34.648144
92.150551	21.233547
92.159241	23.941357
92.17469	94.947502
92.490677	18.116261
93.069069	233.41153
99.001808	2805.755615
107.050667	669.260193
109.054871	53.11319
109.066391	6674.19043
109.075516	81.118309
113.017273	189.412552
116.051315	140.530853
117.048042	223.268631
119.061325	12849.905273
123.078842	86.527786
125.007027	114.822021
125.016136	54689.28125
125.028496	665.699646
125.162117	31.587452
125.210182	51.649166
125.706154	48.17593
125.725006	27.294239
127.013031	5879.294922
127.027725	196.54007
138.010361	427.309601
139.020447	827.263245
140.008789	93.882713
140.024857	210.775665
141.010818	1176.598755
143.025879	805.346313
144.058502	86.11319
145.023483	51.228428
145.069992	39.994881
153.021912	3153.347412
155.01622	10966.000977
155.023758	100.37851
157.011429	279.354919
169.015213	121.64917
180.032471	547.411499
182.027634	158.348785
211.038925	663.005127
271.085022	64.116264
272.985413	370.226379
365.047852	1507.411987
367.045593	108.414597
743.784302	10.35288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226103
PEPMASS=492.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=asivatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1
INCHI=InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)
INCHIAUX=UKGJZDSUJSPAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226103
SCANS=14620
24.743896	11.867785
42.045708	78.553825
45.044521	169.398209
130.04747	700.850769
136.056366	451.900848
142.045471	133.119415
150.065994	112.740685
155.042007	578.884827
155.054596	2095.50415
156.061981	16224.574219
156.075653	108.476265
156.933044	22.572832
157.057678	5421.604492
158.999832	31.859659
166.045731	333.524109
170.064926	1450.942627
170.077713	86.745132
171.073059	6160.640137
171.091385	51.985889
172.069595	97.624496
173.858231	26.32769
180.061157	124.347137
186.053436	1064.780762
187.050217	320.603912
194.042755	81.704712
194.077301	397.447998
196.091553	59.91058
197.052567	72.452332
198.053238	429.703949
200.031754	156.197906
200.068802	375.662415
211.065491	36.544609
212.06868	56.278687
214.083237	2090.304443
214.101974	85.801628
215.043442	100.922691
215.053955	221.82814
215.081406	109.782753
216.099243	144.987457
220.080231	60.967438
229.095871	65.222649
233.053452	27.008047
234.03923	10478.076172
234.064804	93.100334
236.034378	174.120758
240.098923	416.53476
242.078476	2907.540039
249.050995	79.827286
257.082428	85.517876
259.104614	1322.141846
325.079498	204.84787
369.139923	86.405594
370.097778	131.132706
384.113953	419.235199
384.130981	67.914207
398.127594	1934.668457
398.150665	64.420052
413.154327	358.761688
492.138458	12790.665039
492.186707	41.866741
493.188965	45.647823
494.123322	47.623466
495.958344	32.463375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226104
PEPMASS=396.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3984 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F
INCHI=InChI=1S/C17H12F7NO2/c18-13-7-6-12(16(19,20)21)8-10(13)9-25-14(26)15(27,17(22,23)24)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,25,26)
INCHIAUX=YSMGNNKNGUPHCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226104
SCANS=14621
105.034554	90.700684
109.045341	280.396454
127.036057	2016.162842
159.035446	97.387634
159.042007	683.906189
176.980911	61.686951
177.032074	33195.636719
177.040878	61.986263
177.427078	10.299314
192.042511	1049.273804
330.071472	128.680084
350.076813	1504.013672
378.072815	5426.130371
380.072357	217.872406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226105
PEPMASS=453.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=251577-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O
INCHI=InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
INCHIAUX=KULAYTGUTXCHSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226105
SCANS=14622
54.036819	443.590118
81.046234	20065.605469
81.053581	179.345963
82.042542	49.674049
96.056801	633.712341
104.052208	127.753426
131.017258	218.003479
152.061874	108.331184
154.074219	126.325279
165.070145	227.066727
166.078156	418.965698
178.07663	1007.366089
179.084961	2352.300293
179.099258	104.201439
181.102005	355.574432
191.0849	66.036079
192.093155	153.805298
193.099655	305.451355
194.096298	2816.638916
195.078156	568.448669
195.120865	146.972046
207.080368	9943.119141
207.099854	107.98526
207.107651	91.483154
208.052505	26.718296
208.075943	596.713074
210.127151	856.776672
218.09613	3371.421875
223.098618	4466.027832
223.117844	109.73613
223.97493	29.345558
224.106644	34657.566406
224.122421	126.09816
224.540695	16.455418
225.133301	105.007668
225.273224	39.097023
225.58815	22.900488
236.106735	118.016891
258.089691	107.751793
259.12146	214.19838
264.102783	862.103455
275.117065	199.290207
276.15033	737.118042
277.110687	169.169922
279.147186	99.997375
282.113525	1999.078857
286.134766	561.669861
287.117645	2334.945068
304.143982	1772.806641
304.159637	134.297012
312.139862	114.449394
323.095184	380.907379
325.154877	1229.167603
356.134338	192.025925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226106
PEPMASS=334.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=932375-35-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
INCHI=InChI=1S/C18H24FN3O2/c1-12-10-17-16(11-15(12)19)20-18(23)22(17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
INCHIAUX=XGJTUORNDQJFHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226106
SCANS=14623
38.020458	72.063934
39.028431	153.490646
39.031742	24.863876
41.043663	527.008057
42.03846	213.577606
43.022366	1152.466797
43.027397	78.988007
44.054039	782.980225
53.042233	163.412491
55.057518	4822.280762
55.063866	74.334503
56.052502	1130.298706
57.036907	409.119843
57.073372	1021.014709
57.081131	23.717007
57.132019	25.064404
65.040878	276.740723
67.056671	2781.334717
70.067101	828.685425
79.055145	200.122467
81.071129	1095.638428
82.066742	1044.692871
83.051254	51.979359
84.0382	55.947777
84.082512	3708.081543
85.066223	439.574188
94.066673	117.68837
95.087303	105.963921
96.080978	693.752075
98.09787	1232.852905
110.097549	117.218819
114.091148	162.169434
122.097023	458.473785
124.112503	3600.059082
124.124763	61.853443
138.090515	76.03521
139.067978	100.399696
140.14502	107.49099
151.067261	72.950264
162.07225	102.169418
166.122452	1012.109314
167.061966	861.013062
168.138412	4356.503906
177.082657	149.199387
179.062195	141.302429
190.053574	83.447594
193.077103	49.534447
205.077606	1250.181396
219.092178	1885.218628
233.107834	2575.548828
234.102982	71.712601
235.024078	44.992096
250.134903	2275.248535
262.135254	2282.705078
262.153656	58.446068
276.148987	114.591888
288.141693	91.722931
288.152649	128.483719
304.180359	126.440201
333.173248	59.97546
334.131226	59.927505
334.192749	17212.882812
334.206909	61.366566
336.224762	15.771513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226107
PEPMASS=467.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FTI-2153 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1
INCHI=InChI=1S/C25H30N4O3S/c1-17-6-4-5-7-20(17)22-12-18(13-26-14-19-15-27-16-28-19)8-9-21(22)24(30)29-23(10-11-33-3)25(31)32-2/h4-9,12,15-16,23,26H,10-11,13-14H2,1-3H3,(H,27,28)(H,29,30)
INCHIAUX=KZCMMZOLCBZLNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226107
SCANS=14624
54.037231	310.348145
61.013634	67.41378
81.046272	10707.494141
81.053047	34.739872
87.027245	108.291664
88.023285	25.980482
96.056732	274.199585
109.03846	70.563538
145.033356	76.631027
147.047974	77.199219
165.069946	183.025482
166.077423	205.866699
167.081787	229.927109
167.090118	55.736885
178.077438	715.69928
179.085449	1139.967163
181.102173	276.857391
193.103317	105.071182
194.096634	2623.007324
194.111969	90.842628
195.075195	57.512436
195.08046	495.962372
195.114227	222.193451
196.368423	30.011541
207.080536	6415.234375
207.096481	81.836853
207.105606	73.278236
208.075867	874.165771
209.095947	1342.792725
209.120773	269.220764
217.089966	33.784081
218.096527	2064.7854
219.080795	47.777248
219.095215	34.341095
219.112778	64.499474
222.092545	192.951782
223.099091	4508.384766
224.054993	15.961384
224.091568	91.790436
224.10701	21606.275391
224.123489	81.501862
225.101547	140.889282
226.117935	52.367519
243.081985	44.826836
246.092041	65.942123
251.107147	283.566742
255.082748	186.874619
259.119171	90.088974
259.125671	44.355694
260.104645	136.876648
260.112549	66.656563
264.103424	825.747803
268.13269	239.917053
270.091431	74.38472
275.117065	215.217422
276.150238	792.707947
278.116425	230.22374
286.126251	99.442368
286.132599	243.945801
287.118469	2028.934082
291.124023	67.724045
296.128265	967.455566
304.14444	1545.250122
305.123566	51.933289
305.137787	111.296051
337.110718	147.842926
339.168549	364.867279
339.172852	298.441559
352.134888	69.783661
355.149323	71.493477
370.153076	161.857422
387.175232	130.425674
467.209595	80.122894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226108
PEPMASS=350.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1080622-86-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1
INCHI=InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
INCHIAUX=ILBRKJBKDGCSCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226108
SCANS=14625
43.022396	44.837631
58.042961	92.870049
78.036224	90.8395
79.055931	63.65292
80.050682	94.575485
92.049667	28.174215
105.04528	131.38942
119.036392	53.794811
120.056671	42.140656
128.038696	51.068771
134.06041	72.420792
145.038895	46.964428
147.032257	130.651382
158.033386	54.744961
162.077637	366.561615
171.041443	61.606323
173.033997	32.538773
174.041122	83.17421
177.06546	122.454308
189.052414	66.950409
189.065338	325.300568
205.08197	35.648827
230.065689	67.592491
246.097366	80.795418
264.088928	23.72613
292.082672	200.817413
306.110901	113.016235
308.113678	892.305298
334.104126	180.385361
350.126465	31.015877
350.137268	1030.651978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226109
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226109
SCANS=14626
41.043934	75.435295
42.03846	280.15918
43.059582	129.870926
44.053886	1403.753052
44.057419	89.348846
55.057556	1018.463867
56.052769	1359.15686
66.047699	45.387066
68.051216	68.820847
69.071838	457.452881
70.067055	3297.740967
70.072372	100.675682
77.040375	91.884331
79.044228	14.215096
79.056084	381.774963
80.058624	52.097389
81.071564	2394.331299
83.074081	158.399796
84.081879	207.007553
96.081261	302.409515
97.950363	11.713686
97.997368	35.636868
98.037079	40.462051
98.057198	25.439693
98.097359	36715.136719
98.10862	336.286682
98.16317	22.752291
98.333786	36.275139
98.385857	27.409929
98.391945	12.633196
98.71077	16.976871
98.765236	12.894441
98.847946	16.621683
98.864639	17.492144
98.89109	15.748273
98.994171	47.694668
99.094002	115.044144
99.11084	110.102577
99.266418	17.634945
99.299881	25.604042
99.321793	14.528987
99.555519	20.556509
100.111389	22.573267
109.04528	619.440918
110.097214	45.022038
131.072281	34.580235
139.035202	99.441841
159.041473	10155.044922
159.053497	119.858047
159.060547	16.774921
159.812317	27.119762
160.342056	16.182949
169.169678	226.939117
174.063049	19.454058
177.049072	32.041714
185.045349	43.229488
200.066986	186.192825
283.918243	16.569384
284.008209	19.353071
284.058685	46.505619
284.080414	78.879845
284.093842	79.706207
284.106201	215.434113
284.126007	77408.734375
284.145844	1081.525391
284.28244	20.182943
284.289337	30.589258
284.38031	21.799643
284.46933	21.177332
284.57959	14.294441
284.615417	22.333786
284.624329	43.971523
284.874939	10.110204
284.922943	11.282104
285.11499	54.11824
285.213806	11.120482
285.227264	15.022359
285.280243	31.305733
285.3638	19.075546
285.475189	22.790112
285.503204	13.359587
285.529175	35.859623
285.598724	14.032691
285.614502	25.618008
285.71286	25.757347
285.793762	15.369098
285.890167	19.813854
285.899994	12.169546
286.012817	15.807668
286.027618	13.459475
286.073883	20.625496
286.124817	78.430161
286.590881	11.930905
287.308319	30.914875
355.198639	551.286682
356.204865	24.493799
463.720551	31.067324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226110
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226110
SCANS=14627
58.068073	2413.610596
70.067596	1537.756592
70.07341	66.879684
95.085861	103.0774
106.065132	58.159866
112.112465	701.638062
117.056	38.267338
178.033646	233.62616
178.04335	188.856644
197.164169	389.706696
197.17337	22.570967
225.158966	121.344337
230.060165	37.279167
247.093506	182.064651
275.095795	349.425232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226111
PEPMASS=368.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=372198-80-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O
INCHI=InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)
INCHIAUX=KZWQAWBTWNPFPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226111
SCANS=14628
42.039043	213.959518
44.054066	5307.464844
44.058319	47.446754
44.062893	37.008812
57.060345	316.524719
57.067822	23.798086
73.990379	16.307911
74.039474	52.21088
74.047554	76.087952
74.061989	36534.339844
74.072548	420.795746
74.312164	59.059978
74.317673	30.606995
74.621986	32.550266
74.679886	26.547367
74.705833	18.397234
74.713531	15.029757
74.749275	13.257122
74.901596	15.055177
74.948219	10.471011
75.059021	76.049057
91.055435	409.641998
101.978012	37.770401
102.047882	69.199165
102.055649	31378.712891
102.067787	159.620865
102.343681	22.828646
102.524063	13.336938
102.914169	11.922211
103.051804	100.396332
103.064278	10.200126
103.434418	16.005445
103.797264	16.464708
117.070572	532.200928
118.076897	74.112457
162.128113	181.089691
203.067368	37.68644
218.078156	71.640244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226112
PEPMASS=645.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1
INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226112
SCANS=14629
69.035316	231.93454
107.047913	112.628693
107.052994	25.840855
193.101044	34.991783
252.06572	54.425362
348.065613	17.62236
348.08432	16766.933594
348.100647	134.513046
348.105713	27.807955
348.1138	11.390606
348.123657	19.960003
348.13147	27.705341
348.405487	12.007185
349.070312	21.880291
349.073425	18.255753
349.10675	48.246506
349.401215	11.264322
349.621735	11.510343
350.074585	14.05639
350.096008	115.484932
350.105927	37.564281
453.123749	23.4639
453.141815	3364.068604
453.16275	116.270622
453.176056	17.976631
454.138428	34.936775
455.153137	23.192579
455.162659	24.899172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226113
PEPMASS=358.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1
INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226113
SCANS=14630
44.054874	205.659515
104.017487	499.299866
226.005569	1714.217041
254.001541	383.867584
269.024475	28500.011719
269.042236	88.206406
271.020081	725.795898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226114
PEPMASS=458.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3358912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCc2c1[nH]c1c2cc(OCc2cc(C(F)(F)F)c(C3CCCC3)cc2)cc1
INCHI=InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)
INCHIAUX=MVGWUTBTXDYMND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226114
SCANS=14631
67.056602	108.0
81.071495	98.0
104.072151	125.0
109.044121	111.0
110.097916	152.0
139.036499	95.0
139.703979	44.0
141.899338	12.0
143.071045	30.0
143.086075	95.0
146.590378	25.0
156.079666	99.0
157.091812	85.0
159.040878	2609.07251
159.047913	123.0
159.143738	39.0
159.240845	20.0
160.064407	109.0
160.597382	36.0
160.814392	11.0
170.05957	103.0
172.068558	101.0
172.075302	188.0
173.054749	120.0
181.126022	60.0
183.067383	89.0
185.061325	236.0
202.080048	101.0
203.092712	113.0
217.100479	77.0
226.141556	43.0
227.107773	139.980515
230.081604	72.0
231.089615	176.0
304.092865	118.0
370.179169	46.0
397.248749	95.0
398.170227	662.0
399.314331	37.0
399.408508	22.0
400.699615	24.0
430.207367	111.469391
431.201874	244.0
457.314636	70.0
457.349396	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226115
PEPMASS=362.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8668441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C14H20FN3O7/c1-5(2)8(16)13(22)24-4-7-9(19)10(20)12(25-7)18-3-6(15)11(21)17-14(18)23/h3,5,7-10,12,19-20H,4,16H2,1-2H3,(H,17,21,23)
INCHIAUX=CUDUXVBVSUAOTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226115
SCANS=14632
39.02956	21.662252
41.043472	120.914459
43.023758	40.740482
55.020832	52.431206
55.057617	1773.866699
55.063255	50.756866
57.060219	91.82914
69.035606	441.726135
72.03006	24.75827
72.08284	5458.824219
72.089516	104.554161
72.094757	30.923578
97.029259	3785.424072
97.040718	38.722225
102.034843	48.673008
113.998978	34.536488
115.039909	137.758179
131.02594	97.68721
168.103104	27.59429
173.038055	35.477158
232.119186	33.909672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226116
PEPMASS=335.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226116
SCANS=14633
42.037922	107.0
77.040459	70.0
79.022881	109.0
79.056229	147.0
81.044632	115.0
85.048859	132.0
88.906624	144.0
90.034142	132.0
92.054153	152.0
97.038185	115.0
105.057312	217.0
110.060013	218.0
112.032784	61.0
115.055122	84.0
117.046478	102.0
118.054543	89.0
118.059662	151.0
118.064781	151.0
118.443932	20.0
120.045769	117.0
120.080185	39.0
124.074692	113.0
129.058914	150.0
130.052856	114.0
131.059875	646.0
132.061188	136.0
132.068283	713.0
135.057236	313.0
144.083527	68.0
145.724548	39.0
146.056534	88.0
146.081207	38.0
147.092819	90.0
147.874832	32.0
156.069199	291.0
159.054596	237.0
159.088272	128.0
161.069427	68.0
162.055618	57.0
165.066513	98.0
167.062119	72.0
169.074677	301.0
170.820282	15.0
171.090881	249.0
173.071274	124.0
175.04805	91.0
179.963226	75.0
181.066849	99.0
181.303619	46.0
183.097137	106.0
185.07251	118.0
186.067383	63.0
186.099518	119.0
188.084518	123.0
197.070129	82.0
202.06665	87.0
203.083771	78.0
203.139725	68.0
214.070328	90.0
214.095612	109.0
214.104797	99.0
215.082642	447.0
215.091843	60.0
216.021118	28.0
217.211578	13.0
218.101349	97.0
219.071976	42.0
222.092728	46.0
227.08255	67.0
229.086166	179.0
231.076843	298.207092
241.081116	133.0
242.000854	85.0
242.01796	74.0
242.059509	119.0
242.066833	90.0
242.092224	6183.550781
242.110825	40.0
243.099365	396.822632
243.322891	87.0
243.621002	13.0
244.34227	23.0
245.089172	97.0
257.091461	69.0
257.09903	157.0
257.121674	119.0
258.791595	35.0
259.102478	12.0
274.126465	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226117
PEPMASS=357.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226117
SCANS=14634
78.038925	77.0
115.078705	133.0
117.058372	28.0
131.063187	112.0
158.081558	70.0
186.101654	106.0
221.089737	86.0
242.091278	172.0
274.121246	106.0
314.113342	119.0
358.119202	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226118
PEPMASS=506.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
INCHIAUX=QZVNQOLPLYWLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226118
SCANS=14635
44.054333	491.749725
55.057522	178.010025
65.041206	213.454117
67.020409	444.015869
67.057167	85.571228
70.067726	581.889282
82.066147	554.947144
84.08181	560.318542
91.033386	25.996168
91.0411	83.682991
91.05555	43532.371094
91.067459	416.449219
91.210312	11.41099
91.332291	54.33923
91.338295	35.059536
91.566078	15.793077
91.577354	16.547136
91.755882	11.061063
91.96965	11.125717
92.076302	59.067917
92.133919	11.407321
92.26712	20.020411
99.044205	41.201984
105.070358	114.536278
129.071396	62.758747
131.086349	273.553955
145.101746	114.343773
146.097488	60.94894
168.083939	48.820164
171.102509	55.126686
174.01059	43.68766
174.127731	23490.791016
174.137405	107.547356
174.144257	84.343086
175.144623	14.02844
175.27243	16.932404
176.033615	40.036823
176.118607	14.416383
180.076675	66.769814
192.138626	2546.134033
197.080414	43.343273
209.076706	28.717211
209.083939	89.517754
210.089401	91.752014
211.098129	25.293554
226.087082	171.870529
238.07106	44.32225
239.083847	61.654305
254.083679	117.057121
255.076172	88.260483
267.091644	234.912888
269.105988	720.049561
283.071259	334.475372
297.082703	99.865463
298.098114	279.075531
313.084259	61.18095
315.088165	17.851038
315.097412	15724.864258
315.113983	28.766321
315.123138	49.049885
315.916901	12.352521
316.095032	14.001565
317.09613	57.388996
506.2276	536.567749
507.23819	56.934967
507.242523	65.137695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226119
PEPMASS=280.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Napirimus [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(=O)c2cccc3ccccc23)cc1C(=O)O
INCHI=InChI=1S/C17H13NO3/c1-18-10-12(9-15(18)17(20)21)16(19)14-8-4-6-11-5-2-3-7-13(11)14/h2-10H,1H3,(H,20,21)
INCHIAUX=CNUPQURTHORUGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226119
SCANS=14636
39.028214	56.523167
53.041889	212.578796
54.0369	40.258034
67.020599	27.810684
77.040627	172.812317
78.036324	199.784622
80.050873	370.848053
96.045212	30.931164
103.053978	31.233269
106.029114	162.858917
108.045166	596.696594
117.070908	49.659435
119.050392	42.173153
120.008141	150.001358
124.040329	41.926159
126.046684	58.031101
127.005692	18.330547
127.054466	7222.524414
127.063568	101.276222
127.071861	52.225719
134.024414	331.676758
145.06485	1236.740356
145.073959	30.642424
152.034454	2995.964844
152.049637	22.664303
155.049133	4439.271484
155.059982	1810.631348
236.105927	26.83494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226120
PEPMASS=492.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=asivatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1
INCHI=InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)
INCHIAUX=UKGJZDSUJSPAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226120
SCANS=14637
42.038895	215.995071
45.03838	395.686432
109.045998	424.590179
116.049217	140.127075
129.037674	128.581955
129.047226	97.581406
130.027954	78.548409
130.04657	858.27887
136.056396	670.937317
142.047089	248.5495
152.075012	188.550049
154.046585	61.515404
155.04129	1086.50708
155.054764	3767.9729
156.062057	20515.587891
156.075012	187.132065
156.087372	149.644119
157.057266	9138.393555
166.044601	144.191971
170.065292	752.369202
171.073029	8206.293945
172.081696	207.684067
186.052277	1624.054321
187.047653	625.386169
194.039886	142.420792
194.078232	907.612122
197.05249	73.580307
198.053375	532.122925
200.032196	183.158981
200.067352	730.976196
213.040833	73.774475
213.074402	93.355881
213.083359	104.128716
214.048676	411.293732
214.084183	3328.635742
214.097504	173.485687
215.042923	247.881866
220.071426	100.772835
226.083572	93.45105
233.056458	139.288239
234.039261	13811.733398
240.100815	179.002747
241.087708	106.096809
242.079376	3284.505127
244.09874	98.742027
257.089905	596.819641
259.105804	1487.357422
269.089447	83.645218
285.115906	68.580307
325.074921	284.178986
341.104065	80.711212
342.123138	109.288239
370.10083	222.48996
374.145294	65.483498
384.114349	940.984009
398.128845	2347.080811
413.154449	162.70903
492.138367	14281.838867
492.164764	97.323433
494.016113	19.322882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226121
PEPMASS=365.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1
INCHI=InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3
INCHIAUX=DEJRVULNSZIWLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226121
SCANS=14638
43.023083	133.0
55.057556	103.0
57.072929	88.0
65.041344	79.0
81.036148	65.0
89.039948	71.0
91.055321	670.0
91.063828	139.0
91.111794	11.0
91.631218	31.0
96.08905	89.0
105.034088	84.0
123.044678	58.0
347.215302	96.0
365.200958	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226122
PEPMASS=396.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3984 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F
INCHI=InChI=1S/C17H12F7NO2/c18-13-7-6-12(16(19,20)21)8-10(13)9-25-14(26)15(27,17(22,23)24)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,25,26)
INCHIAUX=YSMGNNKNGUPHCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226122
SCANS=14639
39.420616	85.0
65.901627	151.0
109.045662	260.0
115.041641	88.0
127.035965	1569.0
138.477783	25.0
154.0457	121.0
157.026855	63.0
159.042709	156.0
165.022125	84.0
177.032242	10723.732422
177.048584	191.0
177.761917	14.0
178.080353	24.0
178.865082	33.0
192.042999	311.0
291.772247	153.0
330.069366	168.0
330.08316	83.0
350.072021	169.871628
350.080475	294.315033
352.140564	11.0
373.750458	34.0
378.053162	84.0
378.073639	1247.997925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226123
PEPMASS=453.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=251577-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1)C(=O)O
INCHI=InChI=1S/C24H28N4O3S/c1-16-5-3-4-6-19(16)21-11-17(12-25-13-18-14-26-15-27-18)7-8-20(21)23(29)28-22(24(30)31)9-10-32-2/h3-8,11,14-15,22,25H,9-10,12-13H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)
INCHIAUX=KULAYTGUTXCHSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226123
SCANS=14640
52.018856	57.740318
54.033741	617.042236
56.049614	134.709351
69.044868	113.368874
81.044754	22191.851562
81.053795	229.449829
81.646797	13.616566
82.041565	206.398178
96.054741	554.536926
98.070671	128.482727
105.069275	59.807411
132.044373	80.351509
153.067688	44.504158
165.069839	310.449097
166.077225	596.639221
167.090302	75.589493
178.077271	1070.750732
179.085434	2472.893311
179.100113	79.684982
180.082581	310.114227
181.100082	882.186401
191.083954	85.390503
193.063553	56.710102
193.086533	119.60968
193.101364	642.934753
194.07225	59.664532
194.096634	3312.504883
195.08078	745.011902
195.120865	50.467361
206.096375	55.822365
207.080612	11866.456055
207.096405	106.698479
207.105347	74.738922
207.885834	10.05801
208.075775	1115.662842
209.095871	2746.164551
210.126205	1204.386963
218.096497	3922.739258
222.09137	230.019531
223.098999	5956.864746
223.110306	154.64328
223.119598	85.894943
224.047119	36.959984
224.074203	41.37114
224.106949	42771.0625
224.125977	195.462921
224.54306	15.25513
224.935425	30.875374
225.029434	44.662918
225.241745	24.03969
225.695343	18.22843
225.791077	23.91342
246.130463	76.68335
255.08606	127.150322
258.113922	59.296783
259.117645	55.289883
259.124359	160.678589
260.104706	59.857903
260.127533	48.412643
261.13501	87.20089
264.102051	1143.706787
275.118744	229.597015
276.14856	531.695129
277.105347	113.711273
277.111267	67.856911
282.112549	2352.884521
282.1362	55.549324
286.134094	425.26593
287.119263	2467.668213
288.11319	146.667755
291.125153	233.00769
304.144836	2086.122314
312.143219	167.616394
323.098694	911.802368
325.155029	1071.181763
338.123047	172.912735
339.124512	46.130505
355.148132	36.913574
356.131012	646.365295
373.158417	162.039291
453.196838	119.967377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226124
PEPMASS=334.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=932375-35-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1F)[nH]c(=O)n2C1CCN(C2CCOCC2)CC1
INCHI=InChI=1S/C18H24FN3O2/c1-12-10-17-16(11-15(12)19)20-18(23)22(17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)
INCHIAUX=XGJTUORNDQJFHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226124
SCANS=14641
39.023239	287.867462
41.039009	647.742676
42.035233	291.871765
43.018169	1561.110229
44.049686	491.87677
53.038002	157.158401
55.05418	5573.321289
56.049892	1711.741089
57.032581	618.079407
57.069782	1598.02832
65.038422	279.95166
67.054199	4674.028809
70.065079	814.295715
79.053802	230.032394
81.070328	2126.101562
82.064972	1668.089966
84.080612	4648.88916
84.088898	118.008842
85.064453	379.266602
93.071442	105.412666
95.073067	108.565742
96.080505	1083.902954
98.096039	1169.544189
105.070221	102.489937
122.096954	548.097839
124.11187	4109.012695
142.066483	89.645409
151.066238	282.83786
162.070312	265.632233
166.122467	1735.867676
167.061096	404.664276
168.138626	5755.605469
176.088547	190.267715
177.082382	153.022003
179.062592	262.716736
204.070938	202.414505
205.077072	1491.168457
219.093567	3167.953369
233.107727	2942.467041
250.13501	3746.871582
262.135437	3281.892822
263.131409	192.535919
288.150482	221.501465
334.172424	52.859062
334.192505	23119.966797
335.211914	14.436938
335.309418	36.888439
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226125
PEPMASS=350.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1080622-86-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2c1
INCHI=InChI=1S/C17H15N7O2/c1-25-13-7-10-12(8-14(13)26-2)20-9-21-16(10)24-17(18)22-15(23-24)11-5-3-4-6-19-11/h3-9H,1-2H3,(H2,18,22,23)
INCHIAUX=ILBRKJBKDGCSCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226125
SCANS=14642
58.04031	58.823715
65.038002	41.254845
77.03878	13.463868
77.041054	55.086895
78.033424	128.911392
91.042557	45.155262
105.045624	91.170479
107.060074	146.2211
119.036224	40.732964
120.05584	26.219355
128.036362	54.083656
134.046463	53.082039
134.061096	38.52269
143.047882	11.391383
144.032913	42.173264
147.030869	114.064552
150.054642	24.536427
162.077591	307.664673
162.087418	31.988693
172.059952	22.316187
172.064682	14.2778
173.033981	60.92215
174.040817	114.544273
177.066788	71.461723
189.047424	12.241672
189.054443	16.828995
189.064896	361.869904
204.074448	28.388273
215.082504	22.026407
230.068054	74.873001
231.066208	17.804497
235.085052	23.009544
246.095459	85.959763
246.101364	39.814808
247.085144	19.821167
263.07608	22.744823
264.087189	47.764851
280.107483	11.47561
292.082489	361.069519
306.11734	30.39032
308.107025	19.816738
308.113647	621.276428
308.125854	20.920626
309.109375	25.901922
316.098907	27.554008
317.096283	10.938939
317.109009	36.239044
333.10968	18.064632
334.09729	43.677864
334.106812	157.139359
350.123596	22.23547
350.136383	1094.618896
350.151245	25.017708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226126
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226126
SCANS=14643
39.022472	72.984673
42.033684	430.791382
44.050098	1037.13562
55.054386	1071.918091
56.049557	1711.051147
65.038895	64.847839
69.069649	614.725159
70.06501	3428.839844
79.054184	570.098999
81.06987	1603.356445
81.07695	99.255089
84.079735	34.177299
96.080605	604.566528
98.06321	66.08316
98.078262	37.589687
98.096214	34525.140625
98.107918	192.171646
98.503006	29.354631
98.582367	18.18261
98.816628	25.520031
98.892113	22.096773
98.9776	24.784111
99.105927	143.192749
99.11441	134.858353
99.197517	18.927231
99.493462	35.539127
99.57666	13.4362
99.698235	12.049581
109.045334	790.259094
133.044022	45.899837
139.037033	48.045807
153.051086	63.761673
159.03299	117.971825
159.041519	10618.282227
159.056366	151.110336
169.169632	419.869995
200.067795	204.117126
204.062851	57.955517
283.935791	28.386902
283.962524	27.282722
284.036621	22.290348
284.057556	30.731451
284.068146	22.48534
284.079468	91.106537
284.090759	34.291641
284.099274	39.676891
284.126343	79937.265625
284.146851	1344.903076
284.261047	24.518774
284.33847	25.965937
284.615082	76.7005
284.625793	120.696312
285.017151	12.534828
285.052521	20.091465
285.103241	23.166277
285.1474	25.538342
285.166595	24.816109
285.233734	28.81905
285.489014	22.932978
285.532379	22.340086
285.577789	26.077324
285.618988	28.282156
285.631348	44.261566
285.70459	10.865869
285.739716	26.386557
286.749481	21.188892
355.201813	411.952087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226127
PEPMASS=499.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GDC-0152 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1c(-c2ccccc2)nns1)C1CCCCC1
INCHI=InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)
INCHIAUX=WZRFLSDVFPIXOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226127
SCANS=14644
58.065243	2525.671387
70.065186	2700.197754
95.085236	175.233231
112.112526	632.799988
178.031036	344.175049
178.044235	144.121414
197.163849	255.46965
230.064087	151.677322
275.098022	557.325684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226128
PEPMASS=368.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=372198-80-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)O
INCHI=InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)
INCHIAUX=KZWQAWBTWNPFPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226128
SCANS=14645
42.03405	149.175247
44.04977	4943.027832
45.046631	136.066269
57.057636	212.078934
58.065571	488.924347
73.956917	86.985817
74.0467	117.974823
74.060112	29147.423828
74.070595	308.654633
74.700409	19.115559
74.783089	11.857687
74.818443	15.680022
74.884239	18.979753
74.964546	10.866362
75.049568	50.552902
75.058395	47.340923
91.054039	350.449554
102.05481	24994.375
102.065369	188.554413
102.877686	28.756382
103.05217	90.548492
115.05349	78.228409
117.070663	411.650146
145.022644	55.081974
163.126846	24.850079
183.061142	143.791519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226129
PEPMASS=645.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1
INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226129
SCANS=14646
69.03318	383.287628
83.061462	78.562073
107.049576	174.678253
183.068497	61.540661
251.091263	29.613724
252.065628	76.718643
348.084167	26318.158203
348.098755	12.649818
348.106598	136.456909
348.214844	10.038047
348.257019	16.390049
348.459625	27.339499
349.076874	35.171268
349.963806	10.308084
350.179932	25.78142
350.461548	12.414114
453.141663	4159.067871
453.166595	17.581213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226130
PEPMASS=358.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TOLRESTAT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(F)(F)F)c2cccc(C(=S)N(C)CC(=O)O)c2cc1
INCHI=InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
INCHIAUX=LUBHDINQXIHVLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226130
SCANS=14647
44.049629	149.575928
104.015999	260.360382
226.006241	1506.92334
238.00293	74.054703
269.003479	62.476131
269.023926	14504.401367
271.020416	597.051453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226131
PEPMASS=396.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3984 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1c(F)ccc(C(F)(F)F)c1)C(O)(c1ccccc1)C(F)(F)F
INCHI=InChI=1S/C17H12F7NO2/c18-13-7-6-12(16(19,20)21)8-10(13)9-25-14(26)15(27,17(22,23)24)11-4-2-1-3-5-11/h1-8,27H,9H2,(H,25,26)
INCHIAUX=YSMGNNKNGUPHCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226131
SCANS=14648
104.049469	81.0
105.270615	135.0
108.036064	107.0
109.045067	232.0
109.0494	156.0
127.035316	420.0
147.003983	89.0
159.045532	67.0
176.988907	37.0
177.032272	11322.707031
177.051102	135.0
177.593277	37.0
177.666534	12.0
177.821487	25.0
178.171432	21.0
178.38533	51.0
179.604065	25.0
180.53772	11.0
181.53093	24.0
192.041962	367.0
192.050125	94.0
260.073212	85.0
300.076477	34.0
321.048035	65.0
330.069397	283.0
338.062561	90.0
349.912048	43.0
350.076782	535.394714
378.073181	1437.044922
378.089813	199.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226132
PEPMASS=362.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8668441 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C14H20FN3O7/c1-5(2)8(16)13(22)24-4-7-9(19)10(20)12(25-7)18-3-6(15)11(21)17-14(18)23/h3,5,7-10,12,19-20H,4,16H2,1-2H3,(H,17,21,23)
INCHIAUX=CUDUXVBVSUAOTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226132
SCANS=14649
38.01474	19.506104
39.023605	75.19873
39.028511	43.738983
41.038776	216.614014
42.033703	42.853859
43.019505	39.722393
45.033276	38.087494
53.038883	54.052067
55.018269	344.444946
55.02404	21.127846
55.054527	2466.009766
55.061401	58.887306
56.049316	61.934147
57.033848	138.807358
57.057114	166.682495
59.049282	51.115044
69.033485	552.066345
71.012947	51.399521
72.073593	18.914789
72.08078	7626.611816
72.088898	22.366116
73.029106	54.878284
97.028336	4392.137695
97.038559	61.973148
113.997681	72.593643
114.036224	58.934776
115.039093	203.056061
131.026001	322.107239
131.034439	53.751797
168.103363	22.523376
173.033569	44.820801
204.11882	13.293565
204.125046	23.813881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226133
PEPMASS=335.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226133
SCANS=14650
24.616619	122.0
40.026798	84.0
51.023422	98.0
58.064079	137.0
81.04631	133.0
83.01358	91.0
92.048958	133.0
93.032539	118.0
93.044662	140.0
101.949768	328.0
105.062836	88.0
110.059937	137.0
115.053925	202.0
117.043182	73.0
117.699982	68.0
118.056374	92.0
120.619659	11.0
131.060272	353.0
132.048965	89.0
132.067505	610.910156
132.851517	147.0
133.039856	66.0
133.054352	138.0
142.066483	94.0
144.040787	95.0
145.071823	102.0
146.045792	70.0
148.062744	108.0
148.288345	67.0
153.055847	63.0
155.057877	100.0
156.077866	169.0
159.054214	452.0
159.091095	227.0
161.072266	88.0
163.049667	77.0
165.065369	156.0
169.076721	113.0
169.274872	30.0
170.060455	59.0
172.065323	94.0
174.040512	87.0
174.075745	24.0
175.061417	91.0
175.080124	92.0
175.08844	103.0
177.091309	94.0
179.966278	110.0
180.054779	96.0
181.078354	77.0
183.078979	63.0
186.074799	84.0
186.104782	57.0
187.061615	117.0
189.066849	87.0
195.07869	89.0
196.058289	106.0
197.069214	360.27359
198.104416	113.0
199.080338	306.0
199.087265	398.0
200.05896	130.0
202.073639	312.0
203.096069	124.0
204.06192	43.0
204.409821	37.0
213.06572	196.0
213.086838	75.0
214.095016	167.0
215.077286	256.802368
215.080902	245.308731
215.143723	149.0
216.114685	112.0
217.078583	148.0
217.099396	75.0
219.077866	57.0
220.092606	130.0
226.069641	141.0
227.080017	486.552246
229.082672	435.0
229.097702	74.0
229.123856	71.0
231.074402	263.744537
242.073151	115.0
242.092087	7264.704102
242.1147	12.0
243.107925	60.0
243.186295	15.0
243.862747	11.0
244.110397	114.0
245.089066	201.0
246.126892	118.0
257.093018	133.0
259.098969	73.0
274.117706	224.0
274.16452	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226134
PEPMASS=357.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mitomycin C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
INCHIAUX=NWIBSHFKIJFRCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226134
SCANS=14651
110.059288	105.094101
215.083115	162.748322
242.091064	716.129944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226136
PEPMASS=467.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FTI-2153 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(CCSC)NC(=O)c1c(-c2ccccc2C)cc(CNCc2cnc[nH]2)cc1
INCHI=InChI=1S/C25H30N4O3S/c1-17-6-4-5-7-20(17)22-12-18(13-26-14-19-15-27-16-28-19)8-9-21(22)24(30)29-23(10-11-33-3)25(31)32-2/h4-9,12,15-16,23,26H,10-11,13-14H2,1-3H3,(H,27,28)(H,29,30)
INCHIAUX=KZCMMZOLCBZLNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226136
SCANS=14653
54.033829	236.353683
56.049713	86.202927
75.026726	69.179298
81.044701	7252.891602
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82.041313	92.090607
87.026222	79.398781
88.038086	184.263565
96.055855	302.089691
154.075455	53.160362
165.070038	97.179855
166.078476	242.296799
178.078384	763.664307
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179.100327	164.569977
180.081589	87.497696
181.10054	241.636612
192.093491	62.340126
193.099854	169.894562
194.075058	85.151886
194.096878	1931.997681
195.082886	204.642197
195.116959	37.082077
207.081009	5737.29248
207.094498	164.737259
207.101562	106.502014
207.115631	26.111431
208.075516	666.266418
209.096024	1226.671387
209.118698	176.741028
218.096436	1799.171509
222.087372	97.807678
223.099808	4778.557129
223.120621	15.533326
224.106827	18370.642578
224.122589	222.264069
224.871597	14.454521
232.11615	73.648727
251.108063	198.458221
255.087662	55.279667
259.121643	195.431625
260.108673	75.121506
264.103668	553.346863
268.132233	41.517555
275.115814	107.733536
276.14975	595.128235
278.117157	260.858337
286.133453	280.905823
287.118347	1672.319946
296.129822	759.083374
304.143921	1424.50647
337.115936	137.788391
339.169647	836.227234
370.147675	93.302101
467.214539	26.512648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226137
PEPMASS=506.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Benidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3
INCHIAUX=QZVNQOLPLYWLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226137
SCANS=14654
55.393173	86.0
65.039268	96.0
67.017494	142.0
70.065826	250.0
80.056763	77.0
82.064697	102.0
83.765114	40.0
84.081657	106.0
85.908974	82.0
91.054329	6385.209961
91.680153	11.0
91.911888	25.0
103.044197	102.0
116.069893	89.0
118.066612	106.0
167.784424	11.0
174.127518	3476.549561
174.144135	70.0
174.920151	36.0
192.137634	187.0
196.042892	77.0
269.101837	301.26825
281.576172	63.0
298.095428	251.0
315.09726	2755.429932
315.115295	36.0
316.823883	32.0
319.064301	32.0
355.208466	80.0
506.222595	55.0
554.585815	11.0
844.862183	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226138
PEPMASS=492.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=asivatrep [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(C=CC(=O)NC(C)c2cc(F)c(NS(C)(=O)=O)c(F)c2)ccc(C(F)(F)F)n1
INCHI=InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)
INCHIAUX=UKGJZDSUJSPAJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226138
SCANS=14655
42.034462	172.070724
45.034184	159.529114
109.045265	390.497925
110.03994	260.648438
116.047897	89.509705
129.03685	254.405045
130.04657	1312.200439
136.056335	482.26767
152.076172	97.901527
154.046234	97.023575
155.040863	468.656769
155.054184	3791.129395
156.061752	22290.806641
156.077423	196.336334
156.986099	54.321087
157.056808	8632.77832
166.046356	408.626923
170.064255	1390.464355
171.072571	6737.355469
171.088135	33.43689
186.052567	1504.909058
187.047562	768.181641
192.063217	207.149796
194.040695	214.552689
194.075882	678.632019
197.05127	263.762146
198.052414	1148.056519
200.031067	63.635925
200.067734	1250.634521
210.060837	213.033997
214.045639	404.584595
214.08374	3243.30127
215.05722	90.366158
216.059616	151.565201
220.075287	126.267685
224.086578	132.366165
225.073166	93.635925
234.039444	14967.675781
234.060806	27.803049
236.034439	355.56311
240.101181	125.749641
242.078827	3400.776123
257.089874	377.64621
259.10556	1695.23584
285.12204	117.877945
325.074646	493.537994
327.053528	242.188614
355.122986	172.327332
369.136353	246.80722
370.101227	142.543701
384.111542	552.626465
398.12854	2070.327637
413.15448	219.710831
428.171234	80.025658
492.100342	164.053909
492.137604	13939.445312
492.160889	94.907776
492.202942	38.051323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226139
PEPMASS=365.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)N=c2[n-][n+](-c3c(C)c(Cl)ccc3)no2)cc1
INCHI=InChI=1S/C15H13ClN4O3S/c1-10-6-8-12(9-7-10)24(21,22)18-15-17-20(19-23-15)14-5-3-4-13(16)11(14)2/h3-9H,1-2H3
INCHIAUX=DEJRVULNSZIWLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226139
SCANS=14656
63.023811	140.822617
65.038734	4943.178223
74.999619	54.235764
77.038307	466.664795
89.038895	1951.025635
90.922966	71.890427
90.984253	84.26429
91.032326	86.591278
91.042946	17.975487
91.054115	60698.550781
91.06543	478.512939
91.109581	27.919127
91.144623	11.216038
91.331032	64.844963
91.337601	13.684969
91.570961	18.401161
91.624641	32.745308
91.749344	19.843206
91.763618	11.289893
92.001701	30.940334
98.99939	830.049988
100.995758	128.791977
104.051666	60.866844
107.048622	135.986053
109.064781	1645.304443
117.044884	76.055367
119.06015	3302.1875
119.071266	66.819176
119.082504	40.033348
125.015106	15745.007812
125.02256	177.625427
126.356964	12.025858
127.011841	1342.439941
139.022385	409.551147
141.010406	156.072449
143.024002	171.224747
144.053818	71.72821
152.02388	64.542053
153.021149	1015.486938
155.016052	3443.118896
163.003387	51.052448
180.032043	223.014771
211.03804	242.315598
272.983124	113.433701
365.046722	322.336212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226140
PEPMASS=377.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=113049-11-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CN2CCN(c3ccncc3)CC2)cc1
INCHI=InChI=1S/C18H24N4O3S/c1-26(24,25)20-16-4-2-15(3-5-16)18(23)14-21-10-12-22(13-11-21)17-6-8-19-9-7-17/h2-9,18,20,23H,10-14H2,1H3
INCHIAUX=MXVFGNOLZDAKQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226140
SCANS=14657
21.618458	11.0
35.578606	11.0
53.038361	120.0
55.054276	86.0
79.021118	409.0
79.05323	107.0
81.033066	121.0
81.069824	113.0
86.579376	11.0
109.064194	347.0
116.069244	88.0
119.001305	145.0
122.08271	100.0
132.948593	11.0
135.081329	100.0
137.404022	11.0
176.11853	200.0
199.744827	11.0
202.319092	11.0
211.070755	55.0
273.15271	11.0
289.259094	11.0
298.922729	11.0
311.999115	11.0
346.002289	11.0
377.217346	144.0
439.039001	11.0
454.133606	11.0
474.944031	11.0
574.472107	11.0
594.765137	11.0
682.427979	11.0
696.366211	11.0
704.846863	11.0
752.804199	11.0
767.857727	11.0
864.131653	11.0
961.097412	11.0
1012.162903	11.0
1079.58667	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226141
PEPMASS=350.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vernakalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1
INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3
INCHIAUX=VBHQKCBVWWUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226141
SCANS=14658
23.589319	34.62067
41.03817	226.706757
42.034351	73.699715
42.687538	45.094521
43.053974	53.768612
44.050083	192.339706
51.023743	103.795547
53.038906	410.317871
55.017365	49.860527
55.054085	1022.309204
56.048897	143.255264
58.06493	639.463196
60.044552	309.949524
64.455063	28.925346
65.039444	117.718292
66.046898	142.707336
67.053825	143.569336
68.049171	2205.463379
68.054359	47.924183
70.064857	4786.995605
70.07444	47.656025
71.048317	314.549011
72.080566	62.104065
74.059967	58.243317
77.038734	763.704163
79.032768	50.930614
79.054214	4333.582031
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80.049149	136.31691
81.052147	57.848484
81.069717	9576.954102
81.076942	216.884155
81.083336	59.18301
82.064713	1125.414429
83.085518	683.478577
86.060005	4961.809082
88.075539	2721.05249
90.047272	274.016663
91.053673	824.107117
93.070343	208.724884
94.039276	43.651978
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96.079819	314.21991
97.08799	387.722961
98.060158	67.252289
100.075462	10224.443359
100.087173	82.72364
100.134132	58.478359
102.04718	102.516403
103.054054	1766.101196
105.033302	135.840607
105.069435	4917.568359
107.049301	1345.332031
107.084946	149.828979
108.08049	1377.275024
109.06456	241.974808
110.095993	710.044678
112.112206	551.240356
113.077705	82.31929
113.083015	67.546188
117.069725	119.33432
118.040756	857.407532
120.056633	762.86615
120.063347	61.319328
120.07515	21.85537
120.080246	104.381554
121.064667	1773.668579
121.085197	66.193222
122.03463	22.779898
122.072136	485.700073
122.096336	1054.006226
124.051041	108.808197
124.111908	75.217552
126.077942	23.138042
126.091072	4997.921387
126.888321	15.081201
131.047928	235.301102
133.064774	2503.31958
133.071274	58.38681
133.076157	89.098862
134.072418	2733.27417
135.043411	2219.496338
135.055679	16.864891
137.05899	441.377319
137.097458	100.480888
139.074295	80.919464
140.106583	588.950928
148.112213	193.351028
149.06076	650.620605
150.067429	9662.296875
150.079285	37.76173
150.128159	2926.566406
150.138275	14.313115
151.226303	27.298857
163.073608	48.755341
164.084671	153.984039
165.071884	47.007599
165.090851	26401.152344
165.102951	74.492165
166.049637	15.589112
166.061722	106.048813
166.10347	106.004082
166.121613	241.863937
166.558624	22.575321
167.27327	27.622192
168.039963	40.946014
168.07814	341.569458
168.127213	83.878685
168.138031	44779.886719
168.154358	301.350952
168.262955	22.268131
168.589081	28.474735
168.810425	18.244835
168.849197	24.314627
168.991425	16.364506
169.293716	22.177105
169.398422	14.004201
177.088028	66.166176
181.084717	386.036591
183.101471	313.572113
203.105408	75.69384
245.152832	102.84684
246.157516	79.847237
332.220856	380.695099
350.217926	92.470985
350.232819	12904.595703
350.244995	41.609753
350.255646	34.453457
351.252289	235.359558
352.499207	22.055159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226142
PEPMASS=357.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fluanisone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3
INCHIAUX=IRYFCWPNDIUQOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226142
SCANS=14659
68.048782	81.996216
69.032997	288.658142
70.065315	196.014771
74.015396	131.740646
75.022514	950.088928
77.038597	51.786594
78.043983	116.613487
84.081734	78.0047
91.054642	356.661377
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106.064453	172.998749
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120.044395	3242.03418
121.05851	87.096748
121.06411	132.173538
122.060638	171.002121
122.808723	104.158012
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122.888184	25.815037
122.899414	100.187119
122.90889	75.530006
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123.013626	138.72049
123.024399	220647.71875
123.036858	15856.070312
123.118866	86.948067
123.201828	28.034111
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123.345718	493.446716
123.35273	529.738708
123.523544	56.59404
123.542007	16.895351
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123.602821	45.895779
123.641479	18.653343
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123.690437	17.723419
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124.088623	14.350197
124.226189	10.374456
124.42894	16.368448
124.487938	22.163511
124.607704	20.658014
124.799347	10.291565
125.281845	48.861565
132.046783	40.828976
132.067856	98.832687
134.059387	372.392944
135.067062	421.716644
135.077667	59.222641
136.074661	314.509491
146.052277	44.411419
147.05928	370.689697
148.073654	116.114105
150.091675	2407.418213
163.092636	77.271179
164.109436	52.073555
165.051895	41.872269
165.07106	78831.3125
165.086853	951.708252
165.163879	33.721825
165.222183	37.453022
165.2453	55.540775
165.252518	18.25032
165.311081	34.731369
165.444061	158.524841
165.452118	139.714996
165.608047	20.526289
165.82518	31.118477
166.090454	84.495575
166.221268	37.831291
166.269302	33.263802
166.388809	15.521795
173.052307	87.845322
175.085815	87.848282
176.092072	108.000786
190.111862	501.026947
190.126953	102.693176
191.117935	170.314514
192.125092	47.079109
193.133896	1443.156616
208.114151	235.895447
208.125946	28.938709
339.187683	132.956696
357.197754	5286.229492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226143
PEPMASS=411.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIPERACETAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1
INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226143
SCANS=14660
28.226089	37.394993
43.017551	343.267914
43.054672	90.430992
44.049641	4232.188477
44.055069	15.866334
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44.093109	27.038431
53.038506	110.173386
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57.033764	65.295998
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65.037697	84.759644
66.047638	65.605682
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69.069191	449.121002
70.064987	7185.056641
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72.080925	105.983337
77.039085	54.357655
79.053963	1488.889648
81.05851	42.933971
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222.090714	1272.331543
236.054138	116.902641
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242.072357	78.332565
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254.063522	3635.467773
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282.095154	1076.454712
402.334351	10.915289
411.210175	9903.426758
411.224762	39.965843
411.238586	91.045967
412.184326	30.024813
412.256104	57.666462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226144
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=scopolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226144
SCANS=14661
42.034184	754.457153
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156.084824	12.601153
156.102036	5245.813477
286.142242	69.86618
304.153839	2359.783203
304.15863	18.601851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226145
PEPMASS=521.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INCB 3284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1
INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)
INCHIAUX=NXZNYBUBXWWKCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226145
SCANS=14662
70.065491	329.948883
87.090889	480.590576
110.060959	104.466698
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136.035706	193.614349
206.118561	149.187393
504.235535	74.093445
521.237183	1622.015869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226146
PEPMASS=329.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eclanamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1cc(Cl)c(Cl)cc1)C1CCCC1N(C)C
INCHI=InChI=1S/C16H22Cl2N2O/c1-4-16(21)20(11-8-9-12(17)13(18)10-11)15-7-5-6-14(15)19(2)3/h8-10,14-15H,4-7H2,1-3H3
INCHIAUX=YCRFSKUCDBJWLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226146
SCANS=14663
37.008022	129.138306
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218.01329	9348.295898
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284.060608	23263.664062
284.07785	51.012699
285.092255	30.793262
286.895721	19.453974
287.330627	22.538845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226147
PEPMASS=400.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O
INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)
INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226147
SCANS=14664
37.007015	91.647766
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221.164703	48.595413
239.176331	452.834015
245.09024	415.793274
382.212799	408.757172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226148
PEPMASS=422.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=K-134 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCOc1cc2c(cc1)[nH]c(=O)cc2)N(C1CC1)C1CCCCC1O
INCHI=InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14,16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)(H,24,27)
INCHIAUX=ULGNGSQNNMKROG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226148
SCANS=14665
184.015015	71.595177
186.012878	36.281818
234.132919	35.50079
267.075531	55.082573
422.208527	189.746857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226149
PEPMASS=466.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226149
SCANS=14666
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466.191223	1499.334351
468.17627	15.267871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226150
PEPMASS=345.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphencyclimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
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INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226150
SCANS=14667
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83.060371	1812.771851
83.085136	147.423553
84.069206	121.496887
84.08007	101.881248
86.059662	94.622017
91.05442	2512.040527
91.063713	55.883514
93.068718	14.221546
97.075676	61.293461
99.090775	446.797699
101.070778	495.952606
103.053925	224.534439
105.033943	82.382835
105.068977	262.131409
107.049034	4137.659668
107.055779	33.264114
107.068474	66.859451
107.299301	15.524019
111.092033	1928.916626
115.054527	50.034924
115.766563	33.7383
117.06942	397.02066
118.073647	50.426929
121.064445	162.060318
128.064911	147.860245
128.944427	31.01689
129.046814	87.010651
129.059357	11.811297
129.069977	1126.465088
129.079315	20.515848
129.085663	79.447037
129.10257	162621.09375
129.115768	3097.092041
129.203598	16.041405
129.227722	10.443102
129.257935	10.672608
129.272797	11.931005
129.301025	34.423141
129.41748	23.175461
129.422836	17.705349
129.432053	198.720749
129.438141	199.325272
129.44957	12.014098
129.523819	17.970295
129.644913	11.936922
129.725174	36.385601
129.749481	84.496002
129.782227	29.040791
129.789902	21.305569
129.797058	15.570199
129.813538	16.993158
129.844482	24.632698
129.851059	17.264795
129.883408	19.522606
129.911819	19.851933
129.923615	16.873377
129.936584	22.712076
129.94548	24.562662
129.999527	20.274418
130.010422	28.168892
130.015762	23.277042
130.033722	16.518648
130.046219	28.722519
130.078186	82.328751
130.098419	548.091492
130.19017	22.224331
130.262436	23.500427
130.345932	15.063485
130.358322	23.109241
130.374619	12.997217
130.392059	33.777905
130.489166	30.400532
130.61998	36.810379
130.652481	41.489212
139.087128	81.31691
143.085175	277.921173
171.115784	570.471436
189.126694	730.648254
190.131989	215.82869
327.206909	797.12384
327.226196	39.75259
328.210938	130.458328
345.217224	4787.952637
345.26355	34.287334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226151
PEPMASS=407.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alacepril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)
INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226151
SCANS=14668
43.017864	4140.688965
43.0242	71.143089
46.995533	51.551964
68.048988	58.086361
69.033417	952.967773
69.0383	52.487701
69.071114	11.427837
69.955826	26.160057
70.058716	53.378063
70.064896	19465.171875
70.075508	110.21418
70.657356	20.067013
70.693069	17.853643
75.025772	799.840454
75.035667	12.718149
85.008667	62.925098
95.049316	51.480774
103.021248	1178.667725
117.036827	811.613892
120.080948	85.598457
121.101936	29.463066
138.091919	531.646301
145.031754	4163.13623
145.045349	19.935553
147.027328	55.271255
166.084259	89.600029
172.078949	886.423096
172.089676	59.578503
200.074432	101.992828
214.089096	1362.200439
242.083893	209.653015
242.089218	30.609919
263.140808	30.387249
263.147552	57.370659
264.143036	27.848068
347.144287	57.714199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226153
PEPMASS=429.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alacepril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)
INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226153
SCANS=14670
43.018276	92.579597
70.064651	294.904083
103.053246	30.944695
145.031052	166.765427
166.088135	49.036869
185.024841	323.411774
236.072525	63.942795
264.068634	740.880371
281.094116	44.678722
282.077362	5248.083496
283.072357	65.947983
283.13739	18.284178
284.907898	10.326562
341.130371	39.079922
387.136536	124.425217
429.145142	3018.201172
429.164703	133.75386
431.638184	19.005997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226154
PEPMASS=334.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82292 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3
INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226154
SCANS=14671
57.033501	40.547222
79.021469	30.716309
91.053833	179.581421
91.058411	72.020264
334.104034	40.668789
334.110657	24.019894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226155
PEPMASS=312.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82292 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3
INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226155
SCANS=14672
43.017738	134.951233
45.033825	62.551804
48.044941	69.503601
55.01791	2329.988037
55.021648	21.584251
58.960022	62.73558
65.03894	61.333855
77.038574	105.684196
79.019897	27.576056
90.046501	126.481865
91.05368	678.94989
103.055054	81.810539
105.033829	58.09779
105.069145	56.416245
107.048431	47.989151
109.06675	57.096977
115.053986	76.664848
118.042175	65.703888
127.054123	76.291718
132.055725	60.080345
136.974304	32.996807
152.062012	926.676147
152.076218	50.357204
155.08934	45.421768
165.069763	564.096375
165.076599	55.977169
165.248688	26.306526
166.078934	240.988602
167.085541	1313.89563
176.06221	109.469902
177.069229	598.595215
179.086868	68.060242
181.066208	60.100811
181.09317	34.880493
181.101196	124.497986
191.083435	166.694641
194.072205	398.357727
195.08017	712.574158
205.063919	164.696915
206.073837	65.073395
209.09523	223.242172
209.101883	10.188245
211.076157	226.06427
212.396271	25.64616
219.080765	410.961548
222.067749	324.423431
223.020035	18.792568
223.075378	8343.779297
237.090851	1818.452637
247.074905	117.521538
264.074127	28.279419
265.086273	4006.627686
265.102783	52.26379
282.084564	43.384651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226156
PEPMASS=403.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226156
SCANS=14673
43.017582	30.524035
57.033398	58.427929
57.071571	122.575798
59.049736	28.64699
73.027718	27.333736
85.064735	31.472799
86.06131	63.641384
134.036148	14.936903
134.071899	37.692532
171.138184	176.579193
223.063049	21.009827
253.060165	46.965168
275.07309	20.251566
299.096558	22.482933
300.099457	578.14856
301.107605	1043.254272
301.113495	101.954964
315.07605	55.191147
315.112671	34.46088
327.081635	36.067833
327.111328	36.441109
330.110138	13.31669
332.11557	34.102837
332.126617	129.182434
340.095062	25.976269
343.104156	114.050919
344.112213	1913.618652
344.117493	19.939291
344.13028	56.732525
358.103973	227.306168
403.125854	324.650146
404.12735	23.926336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226157
PEPMASS=381.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226157
SCANS=14674
41.038612	42.899529
63.022888	60.133892
65.038254	1572.318848
89.038605	37.36591
91.000862	19.822697
91.009613	48.857914
91.036369	12.546517
91.042137	96.00325
91.054123	85208.914062
91.061417	15.93026
91.065277	1368.295654
91.129745	28.312094
91.138657	20.611258
91.198997	12.996364
91.255936	15.727552
91.331032	226.947983
91.337036	181.527863
91.474297	15.683766
91.507553	11.224153
91.533836	13.620257
91.560318	20.787252
91.645203	29.77265
91.668373	24.650042
91.682137	13.154959
91.700645	28.951342
91.750511	10.198633
91.759827	20.690401
91.816055	13.146393
91.821175	10.193913
91.858429	20.748554
92.017807	34.312817
92.049088	54.982021
115.054527	38.247105
132.082504	27.536278
156.079315	17.64418
160.075333	58.291546
161.08017	108.766327
161.084991	123.942055
188.071045	99.478439
206.095734	49.895813
230.086411	42.787045
231.102112	70.786949
232.077591	80.119438
232.110016	52.214798
233.085449	48.908718
233.117706	89.676605
234.091675	132.943176
234.127975	38.640751
248.109772	141.786652
249.114914	428.376892
252.139145	1201.197632
258.081116	24.729069
262.122742	1655.939209
262.144135	41.516426
264.138367	439.684082
277.11026	705.249695
278.118134	723.656189
279.090088	95.307999
280.123779	107.162781
280.133728	6760.333496
280.146942	22.658772
282.134613	81.175591
290.115936	60.050869
292.134064	268.539276
292.140442	22.603643
308.127533	2204.58252
308.149353	86.277184
309.14505	45.144905
310.144623	102.01622
335.887207	15.803643
336.04718	30.065784
336.112427	291.129486
336.123291	14205.444336
336.147736	165.604034
337.103088	43.22961
337.148712	12.838815
337.26001	23.498495
337.325745	13.255795
337.356842	11.977564
338.534851	10.385001
340.308594	15.161665
1006.175659	25.817795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226159
PEPMASS=402.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilmakalim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)Oc2c(cc(S(=O)(=O)c3ccccc3)cc2)C(N2CCCC2=O)C1O
INCHI=InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3
INCHIAUX=LKAQWOWWTKFLNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226159
SCANS=14676
41.038586	33.983345
43.017963	224.73819
51.022781	90.841576
57.070061	256.583618
59.049129	1175.116089
68.049438	59.420582
69.033577	151.491333
73.029388	84.370918
77.038429	4108.390625
77.048721	191.743851
79.054596	216.614471
86.059822	5187.412109
91.053795	331.98584
95.048965	167.235092
97.01104	204.4785
103.054764	207.528763
105.044838	387.92337
105.069977	587.782593
116.061348	101.02607
117.033875	52.127651
118.041237	674.072998
119.048004	1045.584473
125.005074	289.814087
131.049896	63.020821
133.064651	827.996582
133.076889	93.937187
134.072968	1966.165527
141.000244	1079.029297
145.039474	81.556107
158.072525	321.302094
161.059799	351.390564
161.070847	199.844742
171.139328	279.439789
176.081604	248.093353
180.993423	100.936775
197.026535	143.541397
247.044952	66.229599
259.042358	468.950195
275.073792	3528.802979
299.066101	63.797874
299.075836	211.498184
313.044922	66.481529
317.087158	255.014679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226160
PEPMASS=578.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belizatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1
INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
INCHIAUX=WSTUJEXAPHIEIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226160
SCANS=14677
41.039436	243.767593
43.054577	745.055603
43.064034	67.544266
55.054272	222.184296
58.065029	712.637878
75.022232	198.605652
81.069626	1117.873535
81.080101	30.356234
83.085228	876.920776
84.043892	272.417023
86.0597	4280.339844
95.029526	443.413086
104.685257	68.519989
108.081192	54.127857
122.039917	839.717834
123.00164	102.676445
123.009575	52.535275
123.024353	39269.539062
123.037178	997.755737
123.043655	10.678299
123.34594	61.715988
123.352898	41.244408
123.931671	18.194487
124.091927	11.700972
124.249344	29.358173
125.120911	35.969032
126.091248	848.681396
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144.137482	244.519394
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147.05513	3638.452393
149.070435	928.528748
168.138062	7795.520508
185.079666	103.525574
188.118332	218.838089
227.11705	84.119164
229.129257	105.267059
230.136902	71.51812
253.145401	2481.831299
254.132416	141.097214
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257.128876	492.504639
268.088135	7802.012207
268.098907	72.238342
268.106384	33.770855
268.116669	92.955643
270.10379	491.702789
270.986938	21.63744
295.192139	8070.287109
295.213379	98.012573
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350.16983	147.453232
378.1604	1843.01709
435.188293	173.473679
435.199402	42.522083
435.220001	50944.414062
435.24469	1079.313354
435.838989	18.82592
437.718536	19.306051
578.344238	439.296539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226161
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ibuprofen piconol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226161
SCANS=14678
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208.114075	29.688448
209.118759	67.161545
242.118546	34.924171
252.17569	1251.68396
298.179901	196.523178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226162
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=scopolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
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INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226162
SCANS=14679
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138.091064	23411.953125
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156.10202	11095.84082
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274.145142	204.829025
304.141022	223.873596
304.155365	3885.520264
304.17627	184.053909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226163
PEPMASS=358.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226163
SCANS=14680
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145.065994	354.663727
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358.001465	28.074915
358.122131	32255.386719
358.146759	79.136826
359.584167	28.02182
359.714294	31.157423
360.452087	53.734394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226164
PEPMASS=350.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vernakalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1
INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3
INCHIAUX=VBHQKCBVWWUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226164
SCANS=14681
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352.252563	30.043499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226165
PEPMASS=411.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIPERACETAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226165
SCANS=14682
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385.01709	81.0
411.212158	624.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226166
PEPMASS=345.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphencyclimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226166
SCANS=14683
42.022377	326.207642
43.00975	47.131371
44.030128	26.068945
44.039104	1242.638306
44.047142	13.02651
55.034027	91.599075
55.047199	215.670013
58.020996	34.152069
58.058674	597.182861
67.048759	259.060303
68.044388	444.149353
69.065506	158.374023
70.060318	211.854462
71.055183	184.596069
72.039955	2990.719482
72.076233	794.608398
74.055344	169.581345
77.035027	353.057007
79.050568	2716.074463
79.05793	75.387032
83.057076	1327.027344
83.070206	64.308655
83.081055	52.743401
86.057693	48.765717
91.051918	1967.241943
93.067986	166.277832
97.074211	105.499825
99.089432	701.112976
100.076454	30.137739
101.069763	316.685425
103.055771	88.399483
105.029381	95.309372
105.067551	89.97509
107.047539	3267.138672
107.607918	33.599918
111.090279	1471.57251
113.10675	43.542522
115.052475	65.555634
117.068596	137.353149
128.063538	91.057777
128.760696	68.024574
128.89679	39.368778
129.003662	49.526733
129.023529	31.041489
129.046692	32.468971
129.05748	74.59874
129.068909	1271.056152
129.087494	245.10257
129.101776	113416.570312
129.115448	1746.585327
129.431747	122.94651
129.439163	50.030205
129.71489	10.611801
129.745193	13.142042
129.785934	19.669945
129.816498	18.3351
129.834076	22.833971
129.842941	12.87014
129.851578	23.459337
129.913559	22.42655
129.954361	19.446909
129.96257	12.957204
129.984497	35.632225
130.021286	25.259031
130.032974	17.524984
130.097717	409.775909
130.153656	14.108971
130.21843	10.223482
130.245621	18.331079
130.253983	13.257527
130.264526	18.275568
130.321487	13.198527
130.368256	16.397593
130.623367	14.812699
130.918304	29.853058
143.084457	206.902939
171.117157	733.00946
189.127518	626.887512
189.135864	14.650867
199.112488	34.688786
327.206451	399.056854
328.208893	100.402634
345.206268	44.910217
345.217194	2953.219971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226167
PEPMASS=578.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Belizatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3c2cc(CN2CCC(C(C)(C)O)CC2)cc3)CC1
INCHI=InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)
INCHIAUX=WSTUJEXAPHIEIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226167
SCANS=14684
55.047264	119.893349
58.05859	168.022812
83.08168	206.332458
84.041885	102.241508
86.057388	647.359436
122.038658	197.013718
123.023529	6257.797852
126.092422	115.446114
146.07019	577.194092
147.054565	559.964111
149.072205	77.811348
168.138733	1305.187744
168.153488	50.670212
253.144943	134.164337
257.126129	78.151733
268.088104	697.088135
270.100403	21.297348
295.192566	574.543518
296.190521	163.189789
378.159729	230.665314
435.219574	4175.805664
435.245422	61.454391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226168
PEPMASS=521.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INCB 3284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1
INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)
INCHIAUX=NXZNYBUBXWWKCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226168
SCANS=14685
68.044914	76.531006
70.060455	592.657837
79.050385	57.687717
81.029465	54.412621
87.088661	818.308716
93.021469	58.588833
94.063118	233.908585
97.062431	62.685104
97.073051	73.033203
109.025864	37.456245
110.058495	171.604019
122.059334	3009.701904
122.074493	73.702789
128.049393	89.734245
129.069855	35.716854
134.094284	31.076683
136.039337	434.380219
147.066422	62.732353
147.081329	41.679939
156.080246	87.258804
157.066284	34.555107
160.075012	259.166595
172.07486	46.662163
173.02153	300.457642
173.084213	200.034988
186.093292	41.758114
188.107925	2848.687988
202.047867	40.187267
206.118011	710.839722
275.174286	27.507471
292.202393	286.50885
298.117584	40.668499
302.187744	57.181946
316.12674	823.261108
354.143066	37.231678
503.222992	241.066269
521.21936	193.009613
521.237671	3063.848389
521.338562	18.964931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226169
PEPMASS=466.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226169
SCANS=14686
55.046261	190.139496
67.04776	82.826241
69.06604	83.935547
80.045723	123.324387
81.054337	73.783882
82.06311	83.415009
85.061127	409.40332
90.032135	799.940491
92.046051	200.024979
93.055145	422.002167
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95.085381	88.135696
96.078705	5814.629395
96.090919	136.938095
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98.044289	30.065924
100.073776	54.725983
108.079613	148.192886
113.001045	88.975182
114.089249	62.421909
120.043175	104.738907
120.081833	85.034668
122.095566	1534.846924
125.039375	212.425522
126.010155	1162.787231
128.006439	208.505249
128.025177	416.365051
128.10733	143.765915
140.997604	1230.765869
142.994202	313.1008
144.021042	121.01236
154.005737	314.534668
154.12207	99.070274
156.004211	23.298206
156.020157	449.045258
168.987274	58.279324
168.992661	912.459778
183.868973	43.515854
183.900635	28.256025
183.906097	43.734234
184.001968	186.841095
184.01622	52299.324219
184.025223	97.980164
184.033173	360.465912
184.412155	10.423409
184.851318	11.169468
184.902298	11.844676
185.142593	16.051781
185.322174	19.539755
185.382034	21.984545
185.456879	28.302958
185.682144	21.086918
185.757828	30.461586
186.013351	7519.044922
186.029205	69.617966
187.001587	54.144474
208.11264	90.300644
234.129059	8340.28125
234.150223	61.368965
238.123657	159.536331
266.153625	506.973175
283.18277	614.412354
434.15097	41.988903
434.161865	81.222534
434.167328	172.245163
435.165833	70.719696
466.191101	502.279755
468.18689	22.516384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226170
PEPMASS=407.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alacepril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)
INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226170
SCANS=14687
43.006706	1841.275513
69.029686	366.473083
70.060333	6282.788086
70.067909	181.918823
75.021652	445.42627
103.018784	670.487
117.036545	281.650787
138.090866	233.918732
145.031158	1910.269897
166.0867	69.47538
172.07872	633.596252
214.090439	481.806702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226171
PEPMASS=312.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82292 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3
INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226171
SCANS=14688
43.006718	112.474487
48.035233	164.31337
55.010239	923.993652
65.032463	48.265675
74.927292	36.109154
76.924118	40.657082
90.044655	40.504066
91.051971	206.290222
91.061005	14.809813
103.054688	97.010086
115.052437	46.117226
131.048798	35.527695
136.974396	46.798222
141.070679	43.354233
151.052948	36.938644
152.063141	546.017334
152.944916	24.662523
153.070251	42.802803
154.941879	27.572287
165.069427	534.279602
167.085938	523.176086
167.093185	20.187685
177.070419	174.213608
178.080292	75.755859
179.102158	45.680462
181.063248	99.199173
181.101868	80.980324
183.078995	32.297848
190.076248	52.333595
193.065491	88.578545
194.072998	292.443146
195.081436	449.331177
201.071564	26.911924
205.066376	51.036457
206.072052	73.522408
209.06488	62.204296
209.095917	65.561218
211.072937	228.763992
211.07869	95.219193
219.080414	176.06192
222.067673	289.374817
223.075104	4573.527344
223.08696	49.546436
223.0952	37.268631
236.081757	54.601856
237.082382	58.861061
237.09108	922.091919
247.076324	62.658714
265.073029	22.473125
265.085205	1977.455688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226173
PEPMASS=381.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226173
SCANS=14690
65.033234	610.523987
65.041885	79.411522
91.032928	37.423679
91.051796	27022.662109
91.062958	233.697113
91.780052	15.530001
202.087494	130.169571
231.104935	27.908909
249.115799	204.084808
252.137955	185.488861
262.121857	403.4534
277.109558	95.456734
278.118286	137.973358
280.124847	47.313286
280.133423	2391.375732
280.165558	20.810715
308.128448	1049.428955
336.123474	4508.226074
336.134003	10.187647
336.145416	46.784344
381.150146	20.750298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226174
PEPMASS=403.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226174
SCANS=14691
43.006142	35.848724
77.034607	525.732422
86.056221	279.257874
91.051323	35.008686
105.043488	70.677193
105.068069	136.19754
115.073875	30.034389
118.039352	48.501289
119.049416	137.005661
133.063583	95.086227
134.071777	290.867188
275.073853	439.601318
299.075165	55.925934
299.090607	53.000126
300.097809	298.131439
300.104492	17.627886
301.096161	53.228542
301.108154	748.798401
315.074829	79.707474
332.124451	32.10289
343.098145	40.10709
344.113953	1209.303223
358.10733	42.539581
403.12738	88.9842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226175
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ibuprofen piconol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226175
SCANS=14692
21.14311	34.67897
36.994911	48.128014
38.002125	197.944778
39.010761	1843.952881
39.018661	55.974003
41.026993	4193.772949
41.031246	67.15863
43.043491	3363.503662
43.048756	78.007439
53.030567	52.069611
55.046303	433.845154
57.062862	7138.066895
57.072102	89.638367
57.821873	38.823185
65.033066	2868.021973
69.065811	248.730179
69.06794	55.561623
70.120491	42.103573
76.226021	55.626427
77.034821	1242.701782
77.043823	101.490761
79.050781	2295.961426
83.081696	33.934841
91.051643	19683.279297
91.057365	49.339382
91.064034	79.828949
91.986809	45.831261
92.047287	30847.427734
92.057045	859.385986
92.064056	14.597105
92.673393	19.266186
93.057732	124.844063
93.075272	236.957901
93.302879	25.827841
95.084656	45.111149
102.044907	79.78051
103.052841	2395.916504
104.065353	96.977745
104.961113	30.650055
105.042557	135.041214
105.06839	21645.626953
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147.115448	42.449108
161.032715	27.233034
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162.008224	11.422409
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162.052505	23.756914
162.067627	11.850524
162.226654	34.226269
162.3582	40.286312
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162.480011	11.640251
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162.71611	30.270054
162.991592	18.779922
163.174103	15.559524
163.215347	13.933925
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180.083572	54.054394
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195.103531	336.61142
196.112335	113.11618
210.126099	76.351379
252.165314	76.810013
252.175415	592.578491
298.175934	35.938641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226176
PEPMASS=377.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=113049-11-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)Nc1ccc(C(O)CN2CCN(c3ccncc3)CC2)cc1
INCHI=InChI=1S/C18H24N4O3S/c1-26(24,25)20-16-4-2-15(3-5-16)18(23)14-21-10-12-22(13-11-21)17-6-8-19-9-7-17/h2-9,18,20,23H,10-14H2,1H3
INCHIAUX=MXVFGNOLZDAKQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226176
SCANS=14693
70.065605	282.155457
79.023407	17.740801
79.042923	15.232845
80.947151	10.563839
94.053215	15.298984
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101.002258	11.153144
105.045448	44.937561
107.060074	353.018402
121.074448	25.403683
122.059044	60.002003
122.084831	127.606583
133.072189	10.47555
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148.086182	17.248207
149.107178	77.933365
161.092712	26.043501
176.118103	634.12677
176.127579	18.25219
177.116455	14.391226
177.126984	11.167727
377.164154	766.260925
378.1604	25.135876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226177
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=scopolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226177
SCANS=14694
36.00103	107.424896
38.014374	130.754257
42.034111	1690.130249
43.018066	349.558044
44.049725	1068.409668
45.033424	116.486328
50.014423	117.162109
51.022446	173.054672
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55.018158	327.228699
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56.049438	247.185913
57.03389	585.249268
58.029518	262.769684
65.039398	155.361847
67.040733	185.330978
67.054253	1179.139404
68.049385	632.098755
69.033058	158.530716
69.069862	158.926666
70.065178	2443.612305
71.050598	100.877129
72.043961	500.911713
73.028214	338.317474
74.06057	325.253754
77.038742	7264.634277
77.048721	139.923096
79.054367	7696.981934
80.049232	519.271484
81.03344	2413.098877
81.069801	1187.592163
82.044815	129.022186
82.06498	3542.342041
83.048759	1120.590576
84.081276	1727.0271
86.059036	264.600769
91.054245	2831.475342
92.050575	86.10582
93.069962	1866.802124
94.065155	3134.088623
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96.044479	1808.705566
96.055489	110.201355
96.080818	2011.282959
97.024704	108.776459
97.051903	6321.975098
97.064323	313.443848
98.047615	94.211639
98.07177	121.122871
102.045265	255.156967
103.005295	125.385658
103.042503	122.590538
103.054047	43542.347656
103.066208	529.887695
103.66317	32.631393
103.910133	113.832748
104.13459	11.0
106.043907	80.191063
107.048599	859.95752
107.072952	139.70311
108.080132	948.118042
109.064819	190.701508
110.060234	1650.98999
110.096222	6507.187012
112.075661	141.104202
115.062988	233.848175
118.0411	103.977806
118.059761	112.206497
120.080841	1448.925415
121.065056	10292.629883
122.893471	26.592152
138.091141	18011.958984
138.107239	121.65873
154.085495	161.375366
156.101837	8707.547852
304.154297	2581.331299
305.145874	97.284981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226178
PEPMASS=358.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226178
SCANS=14695
37.007767	34.297413
41.039024	312.55246
42.034847	184.7686
50.016788	173.474564
51.023666	250.369949
52.030754	206.490067
53.039833	227.597351
56.049946	512.534363
58.065231	1660.69165
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66.043663	110.127495
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78.033867	9864.029297
78.044708	248.684158
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80.03862	91.903496
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90.046547	389.181335
91.054504	1651.451416
92.048065	100.42688
92.049774	1300.380249
93.057137	4167.096191
94.052536	3781.365723
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94.065483	15153.888672
94.076256	113.736542
95.0476	78.806282
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95.50119	39.280209
96.044022	884.90271
104.049309	492.2612
105.043854	56.923813
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106.065201	5633.604492
107.049477	485.120148
107.060455	11593.592773
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107.772018	16.511173
108.012184	35.729092
108.08139	588.389221
109.076164	3080.541016
110.061348	299.388489
115.05468	115.439217
117.057396	438.3461
117.070152	292.34671
118.064873	1457.400146
118.078056	85.602318
119.060249	18279.908203
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120.05555	207.92836
120.076874	163.581558
121.064888	172.983261
121.075935	13275.572266
121.085457	280.515778
121.089378	36.784973
122.073433	241.535629
128.049271	178.649429
133.064667	2387.241455
133.076019	1178.224121
133.082596	121.658493
133.092468	92.832199
134.981567	163.158905
135.025482	248.598846
135.037628	107.393661
135.091736	113574.859375
135.105927	1357.584351
135.1129	14.78331
135.198746	51.118954
135.429184	108.817825
135.436111	113.142609
135.704697	27.16684
135.740311	26.874275
135.792542	30.013527
135.862442	37.964012
136.019348	74.252075
136.028931	142.256256
136.088165	847.332214
136.106552	105.029846
136.149658	36.950649
136.248062	27.124096
136.305679	49.716324
136.320724	19.354696
136.431976	40.713997
136.437485	19.528646
136.702423	24.963495
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137.321686	20.070354
138.322968	30.86067
151.02124	197.822845
151.059158	363.34967
179.053009	117.758018
242.141876	331.561371
287.120483	389.717987
288.121582	71.973251
358.037964	12.68226
358.122162	28462.955078
358.144501	270.212097
359.141876	119.13414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226179
PEPMASS=411.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PIPERACETAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCC(CCO)CC1
INCHI=InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3
INCHIAUX=BTFMCMVEUCGQDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226179
SCANS=14696
29.783676	96.0
43.017071	57.0
44.05022	63.0
67.054794	144.0
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142.111481	105.0
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170.154373	2817.0
171.131393	52.0
171.170425	119.0
207.11116	94.0
221.649551	68.0
239.076767	85.0
254.067307	196.0
334.686493	11.0
411.207428	479.351746
412.591064	27.0
788.681702	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226180
PEPMASS=345.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxyphencyclimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
INCHI=InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
INCHIAUX=DUDKAZCAISNGQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226180
SCANS=14697
42.034172	589.005493
42.492741	14.79607
44.049942	1784.401733
55.055405	126.328163
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58.029518	258.1474
58.065529	931.875488
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72.089722	96.198921
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83.051521	51.349945
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171.116516	327.896606
189.126709	869.601257
327.208008	597.020081
327.218597	61.584534
328.203491	63.743122
328.211304	28.427284
345.205688	215.87207
345.217621	2990.408936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226182
PEPMASS=350.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vernakalant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCOC2CCCCC2N2CCC(O)C2)cc1
INCHI=InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3
INCHIAUX=VBHQKCBVWWUUKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226182
SCANS=14699
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134.080719	23.785835
135.043625	1468.946411
135.07428	157.117996
137.057709	202.368866
137.064423	32.890106
137.097351	123.192688
140.106689	350.777985
142.077774	15.349054
148.112061	62.383442
149.058701	315.035797
150.067383	5692.319336
150.078186	52.546734
150.127899	2583.443848
150.143616	37.613121
165.068512	61.856487
165.091156	16697.138672
165.099564	87.003838
165.108398	22.765305
165.891876	18.604864
166.063873	53.947365
166.123062	249.207031
166.403	14.080642
168.077087	116.863243
168.120667	66.541664
168.138428	28528.642578
168.153366	145.295654
181.083038	75.057648
183.101318	192.009705
245.153214	64.430313
332.220795	170.343124
350.233063	7239.311523
350.252869	29.26055
351.220001	42.094521
352.225739	37.858265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226183
PEPMASS=521.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=INCB 3284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cc(C(F)(F)F)ccc4)C3)CC2)cc1
INCHI=InChI=1S/C26H31F3N4O4/c1-37-23-6-5-19(14-30-23)25(36)10-7-21(8-11-25)33-12-9-20(16-33)32-22(34)15-31-24(35)17-3-2-4-18(13-17)26(27,28)29/h2-6,13-14,20-21,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)
INCHIAUX=NXZNYBUBXWWKCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226183
SCANS=14700
70.065582	529.190247
79.054893	391.312531
85.075531	29.557758
87.091774	896.318542
94.065628	42.966068
97.0755	364.734833
108.079666	50.686272
122.059639	2763.236816
128.049347	27.969559
136.038834	479.735199
146.060349	139.991165
147.078644	63.741245
160.075134	220.625671
173.020325	344.761597
173.081741	115.302414
188.107483	3342.03418
206.118164	715.520752
292.202454	81.794823
302.18631	104.835915
316.128662	551.511963
503.227234	430.293915
521.108154	14.404336
521.238159	4828.206543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226184
PEPMASS=466.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226184
SCANS=14701
67.054794	124.632607
68.051735	116.151283
69.068802	43.51004
70.066078	255.001282
78.034454	74.913902
80.048882	95.314728
81.054756	150.315384
85.064949	494.512909
90.033798	1003.860779
92.050026	268.830414
93.057449	419.525208
95.0728	640.930908
96.080772	5294.032227
96.091858	59.061226
97.047791	60.993011
108.080399	193.372467
110.097931	72.574944
110.997498	61.771767
113.002258	247.91008
120.044655	205.86235
122.096359	1958.812744
123.096596	49.013744
125.040466	428.084473
126.01059	1448.983276
126.091988	80.383263
127.094833	67.008675
128.026001	543.367249
140.997574	1190.676758
142.993469	294.923309
154.006241	382.577087
156.019394	278.549988
168.993637	1328.848633
183.983475	44.956627
184.015778	50715.878906
184.031403	423.886047
184.167999	24.523308
184.32016	24.226109
184.390533	35.632996
184.937912	13.225611
185.172195	14.067424
185.200256	30.018568
185.255295	30.696922
185.394272	28.265734
185.429077	27.440456
185.632553	17.138762
186.012985	7185.563477
187.44101	17.090086
234.129105	8008.242188
234.150757	47.263424
252.141953	39.25219
266.154297	515.527832
283.181244	611.180725
434.162292	197.059235
466.189667	642.593018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226185
PEPMASS=407.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alacepril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)
INCHIAUX=FHHHOYXPRDYHEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226185
SCANS=14702
43.018402	1935.678955
58.997765	90.606468
69.033707	461.142548
70.065292	8233.974609
70.073166	84.188889
75.02684	785.893677
103.021194	602.707092
117.036896	244.690155
138.091354	258.218109
145.03157	1721.457153
166.087646	96.264633
172.078629	359.620544
214.09024	642.137329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226187
PEPMASS=312.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL82292 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(O)C(=O)CCc1cc2c(cc1)OCc1ccccc1C2=O
INCHI=InChI=1S/C18H17NO4/c1-19(22)17(20)9-7-12-6-8-16-15(10-12)18(21)14-5-3-2-4-13(14)11-23-16/h2-6,8,10,22H,7,9,11H2,1H3
INCHIAUX=JBBIBEHATNQSPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226187
SCANS=14704
48.044796	112.736702
55.018097	887.736267
58.959976	30.256447
76.927071	302.999786
90.04644	97.102379
91.054062	220.632767
104.059654	42.260296
118.0411	54.041767
127.055717	38.416027
131.048859	28.931894
132.054459	19.817123
132.059875	33.325626
141.070404	40.210793
151.055389	73.801125
152.061783	718.928223
155.060883	38.763279
165.069504	643.549072
167.085434	696.295532
176.060486	88.150352
177.06926	277.770966
177.077438	29.97514
178.080002	53.40086
181.065689	96.868202
181.101242	34.099941
191.085693	158.363785
194.074478	219.982864
195.080704	693.023987
205.062576	116.549622
209.096115	117.222939
211.074188	334.06604
219.079178	204.396362
219.084747	104.835503
221.054764	28.954918
222.066467	282.090759
223.075089	4948.695801
223.09404	95.700439
237.086761	24.692493
237.090729	982.18634
237.113861	36.055073
247.077667	11.849335
265.076233	79.396935
265.085785	2437.890625
265.10614	10.883843
311.183014	20.114594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226188
PEPMASS=403.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226188
SCANS=14705
59.049568	159.714157
77.038986	307.268097
86.060341	596.494202
91.056236	77.415924
105.069939	44.663723
119.049446	176.951401
131.050766	33.009438
133.064789	87.060715
134.073456	361.743958
141.001053	109.872551
158.071579	44.993881
161.058105	44.013382
247.043503	24.030678
259.041016	32.012413
273.112671	42.571903
275.074707	496.849945
299.091125	40.334347
300.100006	165.262009
301.096069	73.605865
301.107819	558.060852
315.112396	36.899044
317.083893	52.125252
328.093842	45.720184
332.120453	36.523045
344.113159	727.757874
358.104309	75.898727
403.126831	127.192535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226189
PEPMASS=381.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Varespladib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)O)n1Cc1ccccc1
INCHI=InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
INCHIAUX=BHLXTPHDSZUFHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226189
SCANS=14706
65.038513	836.483704
90.976074	19.23398
91.054298	31708.414062
91.065941	191.071121
91.961128	11.521613
160.075211	29.641138
202.084991	55.597713
234.097	56.678619
234.127243	10.284597
249.114563	215.184967
252.139481	374.813965
258.077576	61.536758
262.123352	502.668884
262.135529	46.424957
262.149963	25.098248
264.138	198.925064
277.106995	309.466583
280.123901	29.780878
280.133484	3113.773193
280.157959	53.384605
280.167328	46.505112
281.151184	15.867682
290.115448	68.246658
292.128296	64.023956
308.129181	915.815613
309.127991	63.440777
336.12323	5173.196289
336.139801	39.843735
338.124207	77.046677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226190
PEPMASS=298.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ibuprofen piconol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
INCHI=InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
INCHIAUX=ACEWLPOYLGNNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226190
SCANS=14707
38.015751	244.32869
39.023296	1667.879761
41.039101	4255.826172
41.04583	115.088722
43.054474	4025.288574
43.060349	37.765133
43.067852	26.256443
55.054573	654.440247
57.070156	9178.142578
65.038612	3282.13208
65.046669	72.765572
69.070793	159.788345
70.074074	26.207102
77.038605	1160.827148
77.04792	106.175072
79.054161	2562.801025
91.054268	21317.912109
91.96727	88.280342
91.97905	26.837395
92.027924	74.072525
92.049454	37469.035156
92.059959	1106.531372
93.070061	2294.881104
95.08593	47.886047
103.054207	3346.173584
103.06588	125.066147
105.069946	28552.917969
105.081947	312.586395
110.060112	21941.498047
110.071793	235.682526
115.053635	836.60498
117.043266	82.561226
117.07003	13472.907227
118.617767	23.073423
118.880577	29.691463
119.060349	141.176773
119.068939	201.739258
119.085762	84663.585938
119.098663	1224.811646
119.944115	10.247662
119.954842	16.614731
120.893188	25.209639
121.587639	36.721066
121.754761	14.213292
131.084213	333.4664
132.092728	183.107147
133.102585	706.920715
161.132874	119727.523438
161.147812	3769.130615
161.235336	35.963928
161.323105	19.068279
161.501053	282.403839
161.508835	343.408661
161.69899	25.643185
161.748581	10.22014
161.903671	23.464607
161.915466	61.612713
161.950562	27.061546
162.256699	33.003769
162.688065	17.117836
162.970459	42.659634
180.080917	132.635773
252.175674	1137.8396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226191
PEPMASS=419.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1
INCHI=InChI=1S/C21H26N2O7/c22-6-2-1-3-14(23)21(28)30-19-10-13-16(26)8-12(24)9-18(13)29-20(19)11-4-5-15(25)17(27)7-11/h4-5,7-9,14,19-20,24-27H,1-3,6,10,22-23H2
INCHIAUX=TYXMEQGHBMDCKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226191
SCANS=14708
51.029629	46.028893
69.001831	116.554054
84.084221	764.19104
84.095467	28.853472
95.051773	82.574997
105.034309	45.503769
111.009369	123.151039
119.048599	19.286629
123.044785	2988.060547
129.102112	35.000698
130.087128	226.726852
139.03801	102.936737
147.043549	109.216148
147.112778	41.997478
163.036102	71.713585
163.073044	10.531293
189.051895	16.791618
264.123199	51.025188
273.069733	127.982414
273.076202	283.976074
281.151794	76.509972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226192
PEPMASS=600.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1349796-36-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)c(C)cc3)cc2)cc(OC)c1
INCHI=InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
INCHIAUX=HJSSPYJVWLTYHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226192
SCANS=14709
65.04425	723.451416
77.04258	329.719086
91.056435	1689.676514
93.036369	336.791138
93.072479	279.180847
94.065788	113.413239
99.046791	95.782349
106.053673	76.877945
109.064102	257.920593
118.050674	105.170586
119.06102	751.496948
121.064842	4076.099365
121.077499	47.436771
123.08213	250.320572
124.077156	1467.758301
126.0681	561.292603
133.063141	997.064636
135.04509	323.404358
135.056305	163.857346
138.056686	199.905869
139.076324	795.875
144.055923	4547.344238
144.063568	133.097061
149.016083	142.488235
149.04921	135.189728
149.059906	148515.4375
149.074066	9405.541992
149.135132	42.191189
149.164459	92.152374
149.413879	214.711365
149.42186	338.685455
149.908356	13.463236
151.069016	193.957947
152.070145	572.260315
152.07756	141.294113
153.078171	3596.117432
161.082962	274.432373
171.064621	133.051468
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240.101578	4231.718262
248.068756	71.267647
249.077255	2916.88501
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250.097534	315.39032
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253.107193	2482.540527
263.09375	880.778076
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280.095703	2270.815674
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294.108582	139.336777
295.119263	23480.289062
295.134918	352.406586
295.264587	34.049995
296.145508	78.267647
296.692871	36.172054
297.361481	38.488235
297.549469	28.389708
304.064484	269.22522
304.076935	206.270355
305.06839	96.707352
359.080902	645.583557
536.22937	459.533325
537.224121	85.0
600.192139	666.17572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226193
PEPMASS=484.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ranbezolid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)cc2)C(=O)O1
INCHI=InChI=1S/C21H24FN5O6/c1-14(28)23-11-17-13-26(21(29)33-17)15-2-4-19(18(22)10-15)25-8-6-24(7-9-25)12-16-3-5-20(32-16)27(30)31/h2-5,10,17H,6-9,11-13H2,1H3,(H,23,28)
INCHIAUX=PWHNTOQANLCTHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226193
SCANS=14710
81.038048	113.262833
302.090729	58.262642
302.10553	78.090881
356.122681	66.353127
415.178864	75.090157
440.167877	119.730667
484.160461	5500.987793
487.74118	14.377115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226194
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=floctafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1
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INCHIAUX=APQPGQGAWABJLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226194
SCANS=14711
43.030144	37.734783
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293.073578	146.384201
294.078156	55.112572
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296.193695	23.221756
296.214447	42.840904
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297.132172	12.779674
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304.092621	12.812923
313.078644	1383.96228
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314.86673	11.207471
314.975739	10.070699
314.989227	34.398209
314.99884	32.470497
315.045227	63.667038
315.074493	84967.132812
315.096283	2105.282227
315.231079	33.744667
315.310913	38.05368
315.468994	22.350239
315.58963	46.311161
316.102661	48.138657
316.183258	11.53441
316.253357	10.776001
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316.302795	19.4133
316.410614	21.227657
316.453094	11.250553
316.494293	25.166565
316.545837	44.529469
316.675995	19.417686
316.790466	33.125286
316.834808	10.55984
317.000671	19.801819
317.189972	23.982409
317.462524	26.344929
333.08432	4766.157715
333.095886	105.479706
347.103943	714.845154
347.114349	46.894997
348.100983	183.601547
389.110565	890.256836
407.103607	132.177078
407.121826	10611.970703
407.150848	85.633339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226195
PEPMASS=309.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=156743-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1
INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226195
SCANS=14712
42.04464	228.225266
55.025482	439.597137
65.044106	256.670471
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104.051315	305.869904
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118.06604	978.181885
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128.062378	167.117691
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129.059204	141.756042
129.070984	368.612213
130.065674	1456.144287
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248.094147	147.601395
249.102631	1521.359375
249.115265	166.718124
250.086624	469.096588
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262.107941	226.363846
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277.112701	135.286194
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294.153198	225.863464
308.150238	146.148056
309.159668	26438.365234
309.178375	216.005127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226196
PEPMASS=482.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
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INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226196
SCANS=14713
27.952061	12.154202
39.035881	78.18792
42.044258	2381.055664
54.042141	161.911438
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123.055405	243.788223
136.050705	4112.418457
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318.092926	691.430664
482.148132	90.743935
482.166473	1321.729736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226197
PEPMASS=482.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0731 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1
INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3
INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226197
SCANS=14714
136.04921	156.587845
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245.082047	211.619476
258.089294	444.369446
286.120483	1554.761841
1192.943481	10.605924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226198
PEPMASS=460.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1
INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3
INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226198
SCANS=14715
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173.052017	75.000313
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193.046234	286.904785
194.041138	6213.830566
196.056534	2909.67041
203.070236	90.270042
208.056076	379.567657
210.036499	88.278511
215.065323	77.644707
218.04129	74.607857
220.067657	81.147614
221.077087	1014.359253
227.063889	57.022099
233.075577	259.173859
236.051514	141.040924
238.055695	109.868698
239.066559	68.366096
241.082321	1802.905762
242.076935	96.541977
243.099335	366.701813
248.085587	93.574699
249.071991	95.255692
251.067184	436.028076
253.082382	1282.206055
258.10849	277.356232
267.065552	65.435051
268.094574	2902.8479
269.08078	292.033112
270.081177	207.463623
270.1091	2558.02124
271.093353	1099.200562
276.08316	106.09301
278.0784	194.365448
279.084656	78.279053
285.097961	79.820816
286.104889	1235.705322
294.072174	87.70533
296.076447	308.924042
296.088287	6254.231934
296.111755	72.660988
297.074005	390.654694
314.098206	3249.216797
314.1073	224.35144
314.11557	119.146324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226199
PEPMASS=396.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibaxizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27)
INCHIAUX=KMUBBNQZNBTUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226199
SCANS=14716
39.03371	49.814297
41.036957	72.080215
42.044689	176.731369
44.060513	77.607155
45.04343	833.981445
45.051643	28.977198
55.061565	26.938366
56.056557	2008.418945
57.039932	57.853291
58.070572	234.116058
65.044647	114.047913
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68.053894	86.015282
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72.085159	111.274872
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79.057594	152.189575
80.053444	158.186371
81.054199	10.059915
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84.083115	138.380203
87.046181	142.310516
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96.08239	1554.990356
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100.076965	339.097473
103.040062	728.58905
103.056084	442.892456
105.071701	1571.976074
108.082687	1266.958374
115.055252	855.532349
117.071014	1453.076294
126.093376	89.74675
127.054001	242.480804
128.062622	680.43219
128.970779	12.020335
129.070541	1124.114868
130.086273	411.496674
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141.070374	337.768921
143.085388	276.345612
152.062012	66.863914
153.069565	163.148712
155.08609	899.346008
156.097504	46.310001
165.069794	93.422256
167.077972	54.453274
167.085648	573.30304
172.110672	39.815388
176.092361	668.623291
178.07724	206.383347
181.100815	50.151981
184.111359	170.221741
190.076141	137.668961
190.107056	356.719208
191.086029	261.845062
202.107239	534.276611
203.085648	280.468292
204.091568	360.329346
216.091995	29.258802
217.101288	182.003693
218.108383	302.411499
228.115906	19.607998
228.12262	341.913177
231.118607	28.042646
250.158752	149.056961
276.162933	112.022339
276.174591	10257.673828
276.194153	58.186356
276.231506	13.587383
278.176514	20.898567
338.213959	321.509399
338.228699	27.836823
396.217224	7336.766113
396.233246	41.821194
396.240631	43.534458
396.263733	13.873418
398.212616	15.274253
675.212891	32.685356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226200
PEPMASS=493.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tepotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
INCHI=InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
INCHIAUX=AHYMHWXQRWRBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226200
SCANS=14717
40.202511	23.572792
41.05077	95.330643
42.044571	288.24762
44.059765	730.43512
55.061317	279.715637
57.063766	288.613983
58.071583	1682.545654
69.074501	1302.417969
70.069443	1999.546509
79.057236	99.350716
81.073013	296.537262
82.068565	950.407043
83.076866	1054.164307
83.087898	32.925472
94.068703	99.453728
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96.082176	377.522766
97.088875	128.181
98.097679	298.874969
110.09761	1654.946899
111.796646	23.988546
111.908028	60.13998
111.938087	90.569527
112.023972	29.637852
112.04789	148.435745
112.071739	61.577503
112.081047	55.151024
112.096237	38.730785
112.101974	100.954315
112.113358	166481.71875
112.126083	4159.727051
112.210602	36.055706
112.268478	31.389687
112.386139	10.468
112.412781	38.921982
112.419678	314.547546
112.426216	335.280914
112.43322	28.030684
112.620575	28.525589
112.693245	19.627773
112.705467	12.732992
112.714371	16.914093
112.736595	67.713661
112.744774	17.810196
112.758514	10.317891
112.806343	43.757977
112.816101	13.222851
112.838425	10.508965
112.893463	22.567839
112.915176	31.831795
112.930084	24.063566
112.940918	35.395184
112.950645	19.482944
112.979637	26.58007
113.013542	20.198082
113.029724	14.204573
113.084915	19.099949
113.109528	372.830536
113.132759	125.586426
113.255577	63.396145
113.273712	21.238714
113.348793	25.782875
113.568527	29.794031
113.916	36.203743
114.051765	20.238152
114.506248	40.462223
152.107117	63.929188
164.103546	76.210266
164.109406	32.650368
185.070435	194.290497
296.176697	168.415802
297.180969	83.520813
493.228943	38.616795
493.235596	344.162537
494.233093	70.51712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226201
PEPMASS=522.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M37E3NE7QB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1
INCHI=InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)
INCHIAUX=LGFPFBZHAODPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226201
SCANS=14718
43.029083	12.797773
77.042229	69.853683
91.05687	700.936279
105.072655	29.592476
106.065941	35.18998
115.056053	80.638359
116.050888	25.350916
117.052139	47.324432
117.059021	115.48159
117.070305	33.576309
117.078308	13.13053
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128.062927	109.393608
129.071335	63.592503
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141.080353	16.795889
142.063217	64.295448
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146.059021	17.651197
153.07016	95.27961
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270.131897	37.381428
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286.123016	489.004639
288.148041	10.182158
300.139374	146.613617
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302.130066	77.013481
302.154297	34344.933594
302.167175	51.311485
302.174866	189.808365
302.659943	11.001025
302.670868	20.516829
303.053528	13.502147
303.149109	108.312958
303.171417	64.373352
303.299927	17.291754
303.359833	18.283421
303.517883	13.219625
303.565033	19.226135
303.646057	11.913183
303.716553	27.908585
303.780609	10.756762
304.168915	38.629295
304.213898	10.94818
304.294098	22.492359
304.911163	14.814587
316.160614	53.377041
317.164551	1093.638916
317.179321	48.03511
317.363312	28.302132
329.159851	14.548906
329.165863	153.325958
330.164124	21.122658
330.173035	94.878418
343.174377	35.636097
504.2276	395.012726
505.236359	86.210075
505.244141	30.923531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226203
PEPMASS=301.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=temazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
INCHIAUX=SEQDDYPDSLOBDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226203
SCANS=14720
43.030407	65.648262
51.031185	31.796963
75.026688	75.506699
77.042564	2140.328369
89.041382	1158.907837
91.056908	532.111023
93.035355	63.616158
95.0513	79.911102
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104.05146	1699.083618
104.05751	41.285065
105.035164	78.270973
106.065941	63.745884
107.073738	286.21756
111.001427	568.300354
114.034523	49.845093
116.050224	350.542297
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118.055336	85.859283
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125.015541	2462.855957
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132.06842	122.900757
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179.017929	39.25391
179.072952	73.831085
180.021744	724.448669
180.0336	41.471146
180.081955	177.257156
180.089813	20.123457
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192.08287	126.362267
193.087967	2853.165039
193.102707	31.096994
204.069962	56.119396
205.076019	195.124146
216.05629	616.241394
221.083832	222.693802
228.057312	3068.764404
230.07222	73.351143
239.036819	222.111496
242.036697	76.012688
243.068924	158.59259
245.084167	315.09848
255.02179	45.173615
255.029419	39.407784
255.068481	29820.386719
255.08699	107.390083
255.864792	12.998381
256.005646	11.70997
256.05191	108.932068
256.095551	30.204113
256.743286	17.248734
256.753143	14.797476
257.047302	144.465393
257.07666	161.788864
257.243866	27.2551
257.411774	13.54985
258.049744	46.719383
271.065704	157.8396
283.063812	1280.282349
301.071899	148.903366
302.076508	40.125984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226204
PEPMASS=509.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
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INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226204
SCANS=14721
56.056721	74.450409
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146.081238	1693.004883
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154.015457	58.381828
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169.098038	160.922058
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174.096649	39.266205
180.085602	71.746521
197.090912	507.871857
197.129303	147.833252
225.12291	489.638092
239.094406	4850.40625
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241.091537	1372.662842
243.057831	13.634323
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243.133835	13373.586914
243.151306	91.338638
243.155823	47.646622
243.81163	35.168312
244.321365	27.701338
244.631256	11.530996
267.089966	2467.680664
268.08252	24.704948
268.088898	83.34211
269.086609	479.475525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226206
PEPMASS=545.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226206
SCANS=14723
88.067665	115.030441
89.074059	523.125549
113.020653	81.532326
119.038315	161.615845
138.034851	81.806038
141.015045	3101.079102
181.992966	303.083771
201.996948	478.696716
253.029236	114.650055
255.071106	231.872971
273.035431	1537.943481
273.076202	84.859375
275.030334	78.068428
279.056488	1068.146729
279.06778	57.273708
299.06308	2245.290527
327.023163	537.684814
329.021851	111.680763
345.081512	126.022896
349.078064	82.558998
351.080933	73.03421
353.071503	659.756592
365.089813	444.282715
373.078033	924.927612
393.083405	1511.055542
423.041016	186.94841
441.052185	1540.753174
459.061829	496.867462
461.06308	198.330063
474.071167	990.352417
475.053894	216.680496
476.079315	117.50943
526.103271	158.536102
528.100952	149.653824
545.11145	1344.811768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226207
PEPMASS=567.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226207
SCANS=14724
397.073334	56.49329
397.082092	36.56731
417.080597	144.950195
417.090302	144.770615
481.044891	159.887177
496.054718	124.457405
496.062134	28.725075
523.063721	41.379223
523.072754	50.309208
547.077942	17.806517
547.087158	57.753593
567.091675	1081.684692
567.095276	176.237076
568.0896	77.161751
568.117615	44.392166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226208
PEPMASS=507.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226208
SCANS=14725
41.04921	33.426437
55.061687	121.670662
56.056484	210.619125
67.059113	657.08075
67.063896	41.978981
69.074738	229.606628
77.044418	89.745163
79.058083	521.464417
81.073364	2144.80249
83.088661	158.802322
91.056389	3373.354736
91.069641	15.202997
91.697739	11.705244
93.072754	296.772583
93.081795	50.511272
95.051308	95.869438
95.087502	6012.249512
95.094193	60.421421
95.10112	110.04451
95.689606	11.793596
95.94091	15.279352
97.06694	181.715515
99.082054	121.939186
105.071236	278.352112
106.106277	25.836687
107.049995	73.161873
107.087616	192.891403
115.055107	165.333649
117.052864	97.59407
117.070648	11648.688477
117.079697	246.43309
117.087517	120.778313
118.065788	4181.838379
120.081863	300.499573
121.10231	1016.90979
121.112144	17.885719
123.081299	409.018951
129.069763	772.664917
131.073334	2691.807373
131.086212	1955.256714
131.102844	22.547335
131.216415	23.679886
132.081451	446.181274
132.091812	69.6772
141.068756	142.014084
141.072632	138.879959
143.08638	848.769592
144.080734	6609.995117
145.064484	163.889664
145.073303	32.656456
145.100861	45.128235
147.08075	162.380417
149.096161	46.212605
154.063599	49.330173
157.10231	277.170441
159.080292	81.727463
161.106003	317.617096
162.091797	873.210327
162.103607	47.829117
164.070297	1422.019409
172.074493	242.193634
173.112106	27.027702
176.070145	109.164139
181.101501	130.017181
190.073166	35.125618
190.086258	17165.134766
190.100769	101.152672
191.012558	20.836105
199.147354	817.568481
200.069199	131.63205
200.153595	43.625668
207.114624	61.438362
209.131744	369.655487
217.09639	232.847839
218.082703	86.802299
226.158356	36.321594
227.142868	3510.012207
227.151627	102.283951
228.099304	15.950524
228.169724	25.584183
228.372498	14.342827
235.107452	8126.902344
236.103073	66.05851
236.132965	34.531158
236.150085	10.175611
244.170776	89.20787
245.091476	64.15593
245.15358	646.701355
255.138412	77.433212
261.087311	50.945877
310.178009	37.419575
387.24527	193.701706
415.237946	1930.810791
415.255585	31.738813
443.232056	453.161469
443.259979	36.004185
461.243958	1468.849243
462.319885	25.206125
463.240143	27.70517
470.901093	10.740691
471.21283	55.616486
471.225861	487.803711
471.230591	162.749603
489.235535	928.059875
490.258057	63.868496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226209
PEPMASS=328.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Norelgestromin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC
INCHI=InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3
INCHIAUX=ISHXLNHNDMZNMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226209
SCANS=14726
39.035652	93.191422
41.050018	152.970963
43.027946	133.300537
51.031551	198.77179
53.011028	121.706558
53.046185	1383.424072
54.041656	121.845131
55.024879	207.265427
55.061256	692.110107
56.056374	98.400513
57.04002	69.661003
65.044228	301.715179
67.047096	71.991035
67.059723	1823.502441
68.05426	101.918221
69.07415	162.12735
72.049629	110.653969
77.042297	2695.110352
78.035873	110.904991
79.057655	5509.629883
80.052856	1137.709961
80.066406	176.062241
81.036255	377.000366
81.073097	1694.337891
82.067581	502.806854
89.040657	100.38723
91.056534	5395.367188
92.051216	230.268387
92.064377	124.594284
93.059486	378.163177
93.072121	2170.915527
94.066757	451.572601
95.051216	199.993988
95.08815	586.316833
96.046593	212.523865
96.083786	105.715034
97.066994	92.544785
98.061829	5553.245605
99.057487	71.09774
103.055687	748.036316
104.050934	149.413406
104.063332	158.928421
105.071144	3314.696045
106.066315	1254.878174
106.079697	86.057693
107.050957	75.627396
107.086922	1113.15271
108.082092	617.021729
109.103081	325.610229
110.061966	160.724731
112.077484	88.263138
115.055176	783.416748
116.049957	81.532089
116.056633	100.524345
117.059052	182.674591
117.070724	2211.869141
118.078003	168.293533
119.086235	1419.546875
120.082031	448.275391
121.066238	74.237335
121.101593	387.962555
122.060722	379.471832
122.096954	244.379578
123.081421	199.91684
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124.076561	10238.890625
127.055534	136.040222
128.062256	648.335205
129.07045	1613.688843
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131.085739	1556.482178
132.081253	334.482269
133.101379	1152.95459
134.097427	208.193222
135.118713	260.529541
136.076263	216.23822
137.133728	83.255661
138.09166	476.354523
141.071121	310.765076
143.072861	177.412796
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145.101456	1467.773682
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157.101883	714.414673
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162.09108	117.995834
164.1073	148.357147
167.08519	252.729691
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176.105225	302.462128
176.11261	92.136971
178.122559	243.777863
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181.100296	81.473305
183.11644	202.145172
185.120529	102.484573
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186.128403	101.038429
187.147629	141.067444
192.094025	87.957428
195.103851	94.735924
195.116623	307.768036
196.107864	71.148254
197.132111	172.681564
198.127579	134.780457
199.147263	171.344345
201.165649	73.735435
206.154175	77.319481
207.116364	164.045654
209.134567	185.227524
213.152374	71.931107
214.157791	134.504852
218.155014	69.948479
222.128784	128.850418
223.136261	116.698395
223.147003	140.693192
225.16449	144.933289
227.180984	147.422974
228.176376	163.323166
235.149918	82.590523
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238.157394	104.699287
242.189224	149.555725
242.1978	77.972878
249.165192	74.007446
260.201172	2603.736816
264.172882	159.409683
277.195557	72.974663
282.185181	79.996819
284.199738	84.405876
292.207092	128.978622
310.217346	510.930969
311.214752	98.907486
328.227081	21020.330078
328.249481	112.331711
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226210
PEPMASS=305.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 79175 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
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INCHIAUX=OLZHFFKRBCZHHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226210
SCANS=14727
37.019508	25.433733
39.034779	34.821449
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42.045036	113.716881
43.02879	252.545135
52.026379	126.589172
53.009823	25.393059
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54.041412	575.606262
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63.028133	29.612253
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113.041	364.580261
115.055252	128.971069
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205.02951	1741.024658
205.064941	96.458443
220.072556	19.181847
234.092026	44.964397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226211
PEPMASS=578.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3703199 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1ccc(Oc2cc(Oc3ccc(F)cc3)cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)c2)cc1
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INCHIAUX=OHOPIJDKZBJLAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226211
SCANS=14728
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422.151031	596.003723
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434.152557	676.239136
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515.385559	93.0
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517.387756	136.0
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560.294067	116.0
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649.243225	99.0
676.014526	89.0
731.21814	94.0
821.416443	90.0
889.390076	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226212
PEPMASS=593.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbenoxolone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)
INCHIAUX=OBZHEBDUNPOCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226212
SCANS=14729
31.802448	20.0
43.06493	121.0
48.374832	11.0
58.078716	141.0
58.089489	39.0
69.080429	104.0
71.647629	11.0
83.092194	106.0
89.060623	106.0
93.072289	136.0
109.102264	112.0
122.083626	102.0
133.090485	70.0
135.118378	115.0
140.083206	91.0
141.014999	289.0
142.062393	90.0
149.132492	86.0
187.241272	11.0
190.12352	11.0
201.161438	96.0
226.219772	11.0
261.187683	97.0
334.176819	89.0
347.14859	77.0
359.217407	60.0
389.322571	71.0
418.640991	11.0
453.343872	63.0
475.001984	40.0
475.319855	1415.324219
475.351196	44.0
477.473175	12.0
478.132324	12.0
493.331177	75.0
495.332092	77.0
592.221375	60.0
593.34436	639.635742
594.365845	116.0
598.886719	37.0
778.446167	11.0
821.006836	94.0
833.153015	11.0
837.147339	11.0
1004.854797	11.0
1205.890625	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226213
PEPMASS=571.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbenoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)
INCHIAUX=OBZHEBDUNPOCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226213
SCANS=14730
43.028225	400.666168
43.064827	240.955917
55.024807	773.219727
55.061592	931.836548
57.076702	406.738037
67.059341	881.089355
69.038216	542.155762
69.074532	1909.880005
71.052879	224.133408
73.032867	956.852966
79.057487	513.361511
81.073235	4312.89502
83.052101	1638.664062
83.088799	1505.87793
91.056458	485.079681
93.072403	3363.070801
95.051178	779.847351
95.087555	7653.212891
97.066994	512.66272
97.102242	423.908295
101.025085	2855.52417
105.071236	2862.937012
107.051125	212.201111
107.086853	6664.650391
107.093346	257.625336
109.066208	528.774475
109.102516	4916.505859
111.08136	585.28717
111.118927	213.264557
117.070312	367.072235
119.086159	5255.624512
119.093857	332.854767
121.065262	923.187744
121.101707	8079.891602
123.080666	1083.362671
123.117958	3791.200684
125.097221	714.782227
131.085922	720.656006
133.101471	4082.389893
135.081024	2520.746582
135.117401	7694.186523
137.096924	358.298004
137.133377	871.75293
139.111969	1196.876709
143.085938	362.75943
145.101196	997.846375
147.080307	430.315094
147.117096	2371.634277
149.096329	6741.938965
149.132843	2328.378906
151.111893	353.164429
157.101898	598.023254
159.117722	1556.231323
161.095154	449.214417
161.133026	2263.948242
163.111298	741.071533
163.148438	1207.273682
165.12735	218.880188
167.106979	183.803558
169.100388	391.303162
171.116165	435.292755
173.095474	189.761322
173.131973	1781.171143
175.112595	372.536072
175.148483	2740.109131
177.125275	200.143463
177.16391	2146.970703
181.119873	193.261765
185.131332	644.309082
187.112183	393.316284
187.148697	841.364014
189.127777	322.421082
189.163818	4451.596191
191.142044	277.363007
191.179672	1256.190796
193.158066	238.38739
197.133301	310.980377
199.148575	1340.507935
201.16452	323.06189
203.143127	242.678833
205.156693	290.671844
207.172073	247.026154
211.150192	196.274078
213.1642	441.46817
215.142914	253.682724
215.17836	287.558197
217.158661	3581.824707
219.138794	259.550934
219.175232	593.656128
221.150879	214.857788
225.163162	230.311768
227.179916	544.622864
231.175262	471.262024
235.132324	269.387054
235.16893	1663.661865
241.195847	786.585327
245.153671	330.560913
245.191483	854.84259
249.148239	640.055969
253.197296	368.463806
255.210846	214.061264
257.18866	232.993591
259.171295	334.552277
259.206848	451.355713
261.148682	627.735474
263.164307	1896.643066
267.209106	754.321838
269.18866	205.096588
271.206329	570.983765
273.181641	391.024109
275.163971	269.937134
285.184204	202.919434
285.221069	1188.599365
287.197815	216.126831
289.183655	266.83725
289.217712	403.892151
291.194427	573.448425
293.2276	341.781128
299.202362	407.447723
301.216766	320.330261
303.193329	592.521423
307.24295	202.357849
311.238129	796.657227
313.217194	256.635834
313.249054	217.747314
315.233856	230.606339
317.211243	3950.283203
327.231689	385.232025
332.228882	191.417343
335.184509	1009.301941
339.234528	350.204651
343.228241	859.079895
351.232849	213.284805
353.249481	199.729004
357.243317	2914.283203
369.242096	1206.518311
379.263336	189.451965
383.257294	880.319824
385.273041	374.551941
389.320312	1545.505737
392.273804	185.963089
397.272736	343.063965
407.331604	3935.764893
411.289215	201.185043
425.34024	384.284424
435.326416	3541.283447
453.337006	40517.375
453.363403	686.75061
526.360229	263.728851
571.361389	775.104614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226214
PEPMASS=297.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15853688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3
INCHIAUX=CHOUAXDNNAVGHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226214
SCANS=14731
39.034737	153.274429
41.049507	538.297607
43.027851	941.118225
45.043262	44.959206
53.04615	625.638794
55.025936	1019.522278
55.061474	706.594666
57.040592	186.194305
65.0439	482.791229
67.059235	2307.405762
69.038322	189.547058
69.074722	1053.442993
77.042465	2381.47168
79.057892	7687.638672
79.064186	69.332497
81.037666	266.896301
81.07328	6058.050781
81.082352	92.762817
83.052628	1629.876587
83.062698	39.971676
83.090561	18.573887
91.056404	4544.198242
91.856339	22.888783
93.072716	1410.153076
94.043007	394.635742
95.087723	1328.170166
95.094246	96.503464
96.995705	68.292336
97.066925	28155.138672
97.077675	335.094482
97.777969	11.620709
97.841652	27.548519
98.011841	13.484386
98.77034	11.875681
103.055153	207.569336
105.046654	225.713837
105.070976	1914.842651
107.050941	75.075676
107.055862	83.594116
107.087715	1007.000671
108.057465	208.889832
109.066055	27773.152344
109.072769	31.357632
109.080215	88.646584
109.588867	14.844773
109.750206	30.118204
109.766495	26.419888
110.103889	34.492329
115.055725	339.552521
117.070526	905.909851
119.086113	1566.203491
121.066277	107.785767
121.102768	344.673981
123.081383	3110.656738
123.117699	31.209631
127.056328	49.759224
128.061737	399.046051
131.085327	1248.006592
133.100357	246.277603
135.117508	185.807007
137.095459	93.235535
141.069489	226.073959
143.085831	458.979706
145.101852	655.345886
147.117111	450.542694
155.083893	97.205978
156.092712	177.120361
159.115433	294.229004
161.132172	66.248428
165.070709	71.532692
171.115341	223.824417
173.132629	136.061111
175.146179	92.451561
183.117416	246.733566
185.131866	243.281296
187.147781	181.088028
189.127869	31.524714
197.130524	165.023224
199.146774	52.720295
213.163315	316.718414
216.142319	38.397976
223.147614	118.620979
237.169281	81.993652
239.178574	47.895123
279.207581	142.772385
297.223145	634.474792
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226215
PEPMASS=419.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1
INCHI=InChI=1S/C21H26N2O7/c22-6-2-1-3-14(23)21(28)30-19-10-13-16(26)8-12(24)9-18(13)29-20(19)11-4-5-15(25)17(27)7-11/h4-5,7-9,14,19-20,24-27H,1-3,6,10,22-23H2
INCHIAUX=TYXMEQGHBMDCKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226215
SCANS=14732
84.081619	950.529419
95.050293	77.912369
123.044807	3566.626953
130.0867	482.260956
147.041504	75.363731
147.047348	145.609512
189.057144	50.554634
273.077026	527.0271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226216
PEPMASS=287.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ST4206 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
INCHI=InChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)
INCHIAUX=PLXYHOBIHWLDSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226216
SCANS=14733
42.039692	1593.559448
43.02322	468.184998
43.03463	1438.012207
53.042473	305.422455
54.038406	247.961334
55.033047	237.37027
55.058094	281.050171
57.048653	497.920044
65.041252	59.957886
66.036728	75.520126
67.031944	566.520569
68.027466	260.454803
68.051804	87.696976
69.047508	204.946091
70.041771	171.32428
70.067192	301.721069
71.05191	337.84845
78.035881	108.77932
80.026443	596.358765
80.050629	127.582588
81.040947	90.683098
81.046692	2487.481934
81.059021	184.612335
82.042191	470.358063
83.051537	162.565445
92.025558	430.500336
92.050362	122.619705
93.045464	145.027954
94.04142	2348.30127
94.055611	93.834984
95.036598	264.112762
95.061195	179.459839
97.050789	262.727234
98.062286	228.281342
105.023788	59.694057
105.044861	287.311188
106.041321	312.348938
107.035774	712.33374
107.062317	173.683411
108.055267	71.431572
109.052299	815.372864
109.063225	97.9272
111.067497	38.909687
117.046982	119.618027
119.03643	624.792175
119.047897	138.787369
119.061455	201.14917
121.051506	1009.261475
121.062958	181.350067
122.046761	539.106689
122.07164	120.79715
123.067551	85.23246
124.069565	127.715164
131.04953	125.548576
133.036316	174.017899
133.050705	1221.493042
133.061066	154.450195
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138.077103	262.898071
144.055435	207.069519
146.045105	363.620026
147.042236	63.978268
147.067444	139.292068
148.061417	777.157654
149.070496	994.829041
149.079987	164.131973
150.085999	71.586975
158.061066	104.543304
159.055923	65.21563
159.066162	226.28656
161.06868	234.669464
161.082947	105.726059
162.065109	194.602539
162.077545	1008.705383
163.086731	230.066971
171.067886	50.466393
172.063278	329.837067
173.057755	848.666138
173.070129	638.872192
173.08223	255.913391
175.060669	80.185677
175.07283	2053.494141
175.083282	92.79731
175.089752	55.165989
176.07106	79.705215
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186.068848	61.563713
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187.071075	79.33107
188.067749	151.358627
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188.094223	585.487488
189.087616	967.593811
190.083801	192.874619
190.107513	210.462097
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198.075211	149.901993
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200.067902	467.268311
200.078842	634.419983
200.094635	267.491272
202.08429	1628.09375
202.09758	280.730377
203.103104	700.12262
206.099808	120.744507
214.109619	108.215981
215.103546	2357.882324
216.095352	105.620705
216.101135	402.0112
218.090515	74.551491
219.115585	136.284882
226.096878	75.779411
227.093063	163.453552
229.094864	2635.96875
229.117493	69.929413
233.114639	3788.496338
241.115005	191.121368
241.121002	334.82843
242.114243	4653.56543
243.095688	113.104042
243.104172	199.998672
243.129715	45.819786
244.115189	58.304497
254.101578	127.730484
259.124146	124.810738
259.130676	295.456329
260.088104	46.023842
260.110901	68.841644
260.125244	18026.654297
261.300812	14.295999
269.125824	3227.744141
270.108704	353.878387
287.136383	17836.318359
287.150757	95.567558
287.18335	32.28899
289.118652	19.45841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226217
PEPMASS=460.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1
INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3
INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226217
SCANS=14734
42.038971	254.420334
44.055542	160.301849
53.042633	291.118805
55.057892	193.987015
56.01701	102.873749
58.068893	130.727432
62.043224	165.016632
65.04084	139.182678
68.052444	79.513863
69.071747	250.278305
70.067375	9468.279297
70.07402	253.102386
70.955849	44.052299
71.06514	195.425705
73.04715	3752.833008
73.057541	48.242493
77.04113	1027.35791
79.056122	47.44001
83.075012	130.606934
83.587532	72.110451
84.082405	1064.717041
88.056969	2322.06665
88.064117	46.648197
91.01696	37.220177
91.045296	102.231606
91.055298	21265.023438
91.063171	126.916656
91.069519	78.429573
92.067383	56.91502
96.081841	2372.695557
102.036331	72.877518
103.054695	991.679016
103.062469	28.104284
104.051094	160.012756
105.034103	3551.226074
105.040581	73.11515
107.049484	48.553101
114.071846	6006.333984
114.084061	36.673599
115.054924	232.42543
115.989525	44.272842
116.08744	26954.193359
116.099854	129.386642
116.103233	57.197243
117.262611	43.987827
119.049629	2409.314941
121.045097	38.265541
127.035439	2916.962646
127.053566	78.507729
127.087898	36.01976
127.12355	4479.589355
127.138771	21.68368
128.062317	46.500477
129.069763	1027.243896
130.062607	33.086014
131.049454	435.441132
139.035736	122.921341
140.031082	534.523254
141.014679	314.965515
141.051575	170.561188
142.046219	63.13821
143.074066	335.616486
144.056824	119.763298
145.042511	114.213333
145.075974	61.700214
145.114212	67.615761
147.129456	11039.048828
147.138718	91.1744
147.144363	35.263535
151.035141	303.472534
153.041229	34.036495
153.051697	109.250732
154.065292	77.338066
155.051743	120.776245
155.067108	76.525238
156.061203	57.352024
157.064896	305.424683
159.043655	585.939392
164.043182	92.047623
165.051208	770.283325
166.045258	1045.35437
167.029678	87.651237
167.067749	39.525055
168.025452	22.188593
168.062576	191.267822
169.051483	26.776205
173.097305	57.235905
173.108673	3325.089355
182.059753	238.91983
190.046982	35.953022
191.120071	46.502869
192.061707	177.313889
193.044357	175.443253
194.041641	2813.242188
196.057526	1446.420532
208.056778	208.934387
214.057404	32.616398
218.038956	37.722618
220.069031	114.874573
221.076157	510.59317
222.036896	77.102737
227.067963	70.716118
229.084076	84.075241
233.07605	101.521683
234.075974	64.518906
236.051254	67.752922
238.06015	61.476032
241.081894	986.100098
241.107697	43.569454
243.098083	157.332764
252.072327	49.187889
253.082428	792.95459
258.109192	208.593231
267.061279	43.873917
268.092896	1431.510132
268.107208	24.41629
268.205536	34.350803
269.075745	289.170013
270.109344	1657.01355
270.13031	61.049137
271.093689	470.293304
278.07196	83.676025
278.082489	51.378761
279.060944	70.715286
286.0896	44.125221
286.104309	714.734924
287.101868	43.171764
294.074036	33.036804
296.082001	30.693407
296.088013	4893.280273
296.127533	33.472019
297.072845	262.8797
297.07901	39.325855
314.099609	1745.913452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226218
PEPMASS=493.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tepotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
INCHI=InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
INCHIAUX=AHYMHWXQRWRBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226218
SCANS=14735
42.042904	94.0
57.060413	81.0
59.074337	99.0
69.07164	100.0
70.067787	206.0
82.067451	155.0
84.08223	213.0
85.233109	21.0
94.064751	97.0
96.089203	97.0
106.028061	30.0
106.722969	21.0
110.086494	95.0
110.096382	97.0
111.916565	131.0
112.112389	6161.0
112.119354	88.0
112.124344	98.0
112.782211	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226219
PEPMASS=522.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M37E3NE7QB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1
INCHI=InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)
INCHIAUX=LGFPFBZHAODPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226219
SCANS=14736
91.055023	236.176971
118.065506	1267.033203
128.061844	94.551384
130.066879	32.384705
153.070404	99.116379
162.05423	39.90554
168.055939	19.435081
184.08963	33.120621
188.070908	676.480957
198.091522	251.189499
229.093658	13.264385
271.127655	54.16008
275.128815	21.793331
286.123138	143.858765
288.136597	79.112846
300.137543	16.292347
302.144775	65.619186
302.154663	8353.606445
302.171417	34.275337
302.179016	37.329113
303.134003	17.410852
303.138458	33.293121
303.183899	14.036598
317.1651	178.81778
317.172485	84.044876
318.160004	18.14934
330.176239	18.06175
504.235046	77.214317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226220
PEPMASS=305.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 79175 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
INCHI=InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19)
INCHIAUX=OLZHFFKRBCZHHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226220
SCANS=14737
53.043373	151.23204
54.038105	246.314865
67.057472	51.486816
75.025154	209.145111
79.057724	62.909767
80.014687	191.086105
80.051598	689.055176
84.044991	141.114212
93.03524	78.194069
94.066116	1244.79541
95.03038	529.705139
95.050842	65.556381
101.038437	334.516144
104.051712	40.435448
108.045135	620.428406
113.039215	88.85675
121.045921	281.928223
122.059822	260.976593
123.07193	86.058098
129.044006	86.857712
132.045975	74.438606
149.038986	241.428833
150.055435	173.447601
165.030975	46.398846
191.052383	63.836975
205.028152	600.020386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226221
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=floctafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1
INCHI=InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
INCHIAUX=APQPGQGAWABJLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226221
SCANS=14738
45.039005	104.658936
77.042213	256.893738
247.066849	127.895317
267.072235	1039.901367
273.066376	1004.474487
291.079041	268.257935
293.065338	113.650337
293.071991	128.862228
295.068115	29109.029297
295.081238	33.474133
296.047089	109.142738
296.984467	18.707033
313.078217	1227.793579
314.865997	45.89344
315.051208	184.922852
315.074493	58535.257812
315.095581	609.62439
315.60321	67.693405
316.228546	59.582897
316.584625	39.155838
316.706512	23.974419
316.991669	32.632511
317.07193	60.485855
318.210419	25.347334
333.072662	51.419044
333.085846	2848.40332
347.103241	658.398499
389.110443	805.028442
389.131836	100.722717
407.121613	6346.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226222
PEPMASS=309.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=156743-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1
INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226222
SCANS=14739
42.03883	107.0
80.063828	45.0
121.06501	235.0
158.083649	103.0
161.061584	83.0
169.073929	78.0
171.090988	535.0
197.107803	71.0
209.103073	177.0
223.121674	100.0
234.091965	95.0
236.071411	81.0
238.083435	80.0
249.10376	77.0
251.110718	125.0
262.109772	55.0
266.142731	76.0
279.105499	112.0
281.128052	123.0
294.135468	81.0
295.139557	194.0
309.163025	394.122314
393.174377	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226223
PEPMASS=482.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226223
SCANS=14740
41.04459	237.63475
42.039467	1375.093994
55.032784	57.449474
55.045403	180.66684
55.058105	587.893188
56.053154	440.398285
58.068504	508.944031
65.040878	268.962646
68.051964	377.996002
70.067467	2046.878662
81.058525	262.114349
82.030418	303.19278
83.074974	422.340759
83.08429	31.038113
88.023148	94.720924
94.065338	69.973167
95.059517	39.83213
100.025597	79.926178
109.042442	192.423355
115.032486	54.137966
134.053467	41.607838
136.051559	1764.28125
141.047638	49.526638
148.055374	430.778717
148.068817	109.950974
160.068222	939.718811
177.031906	663.977783
201.033295	96.062019
201.053207	94.752899
203.048538	79.893494
209.049561	222.463959
209.057648	521.319092
216.043915	176.621201
217.051987	378.459015
229.063599	1512.244263
231.079605	279.900604
237.069199	58.92664
237.080475	6141.5
237.087799	147.964066
238.075546	71.832634
239.06929	58.972813
239.075577	129.130173
241.060822	101.718597
244.072678	99.587753
245.08194	3568.56543
258.090149	6181.024902
258.105957	19.590195
258.122742	37.294212
259.102325	41.630493
259.420746	15.958119
284.105133	168.101135
286.056305	10.3528
286.121094	26427.757812
286.14212	45.941456
286.999847	14.67641
287.072601	10.441791
287.14859	75.643906
287.924774	28.883781
288.118683	31.380543
288.295349	15.383697
318.094452	315.175354
482.162598	505.7034
482.184753	13.891934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226224
PEPMASS=396.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibaxizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27)
INCHIAUX=KMUBBNQZNBTUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226224
SCANS=14741
20.428749	107.0
45.039005	120.0
48.934727	99.0
53.042427	127.0
56.053669	813.0
65.041122	212.0
72.083534	89.0
82.06636	634.0
84.082878	138.0
91.055672	779.0
96.081505	177.0
105.072891	271.0
108.083664	139.0
115.054245	249.0
117.067596	230.966095
118.087074	75.0
118.095604	22.0
119.091019	142.0
124.076546	119.0
128.061783	197.0
128.072449	94.0
141.068115	197.0
141.081177	136.0
154.125748	109.0
155.087143	227.0
170.094528	108.0
170.100677	122.0
176.094498	194.0
190.108368	105.0
190.951691	50.0
191.087967	276.0
198.123428	144.0
202.062393	110.0
202.107605	220.0
207.116898	57.0
218.113174	104.0
219.104752	86.0
226.101639	111.0
261.152039	28.0
261.835236	11.0
276.162292	263.465027
276.175507	2510.030762
276.184906	71.0
277.92337	23.0
277.933838	40.0
278.337219	23.0
338.212463	135.0
396.216888	1206.06665
400.398071	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226225
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VERAPAMIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226225
SCANS=14742
43.02293	38.786213
44.055195	175.636597
51.027149	68.047623
55.021511	49.605255
57.037197	118.207291
57.061321	41.488541
58.068539	2459.878174
58.074047	67.341034
70.067146	68.174103
77.040611	581.918396
79.055794	2087.938477
80.050865	82.009315
80.063278	84.616371
84.082016	414.131134
84.663002	30.101692
86.098587	288.784607
90.046738	162.253326
91.055328	693.212219
93.034859	40.151817
93.07106	182.777618
94.04306	71.521538
94.066048	154.516083
95.086502	97.744194
96.081314	452.515259
96.089172	71.760056
98.099579	59.77282
103.055244	1723.938477
103.065414	50.40258
103.621758	17.036753
105.034393	80.748779
105.044792	64.712585
105.070648	5536.839355
105.080963	31.923424
106.067978	55.192795
107.050362	858.627075
107.070389	38.601551
107.085472	130.250122
108.080688	72.06321
109.066528	91.947197
109.103249	26.038883
110.095688	79.987709
118.041611	1027.147217
120.05748	993.317749
121.065018	1558.71875
122.036171	61.184952
122.062431	42.190498
122.082626	36.7873
122.097076	775.59552
123.046524	38.787212
123.081337	125.932472
124.051247	193.036743
131.050278	233.291122
133.064789	3376.714844
133.076447	54.597733
134.082489	29.194777
135.043945	1755.806396
136.050369	309.971344
136.084534	156.705292
137.060532	472.917694
137.096191	157.825958
139.07576	263.85553
146.072372	172.447205
147.081512	41.347382
149.060242	291.048218
150.067627	12513.150391
150.077957	74.178802
150.0849	107.524437
151.091949	47.316067
152.089157	21.447235
159.080994	79.192337
160.088776	52.193161
161.082245	35.475292
163.074554	119.035156
164.080505	103.437111
165.046677	41.639851
165.065994	18.857206
165.090927	37388.769531
165.106583	262.2883
165.759445	19.07593
165.810059	11.634763
166.058914	15.935608
166.066299	25.958019
166.078186	57.69735
166.253265	11.675832
166.309326	12.475338
166.49646	19.73914
174.092926	64.568298
177.091736	1000.073303
189.093872	47.28371
191.105743	66.406059
192.111374	40.267548
194.117432	114.897835
202.083557	62.873085
202.098206	64.410461
203.092911	44.630444
217.100601	22.476486
217.110031	83.169518
218.118378	492.25412
233.153	240.929169
234.145401	88.73922
243.14003	174.331711
245.136261	94.360626
260.164825	2448.079102
260.185913	11.250257
262.160522	155.913895
264.197174	79.915077
303.206726	10336.132812
303.225586	42.891937
429.281219	45.180935
455.290283	5587.695312
455.314117	86.164108
457.292542	153.370529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226226
PEPMASS=301.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=temazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
INCHIAUX=SEQDDYPDSLOBDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226226
SCANS=14743
51.024715	99.595596
58.032497	84.249443
63.025616	50.161449
65.041748	91.319328
77.040543	1644.548706
89.039246	636.795898
91.056091	470.592621
91.065697	75.229836
95.047752	29.518847
99.00071	540.977173
100.018929	143.043549
104.050568	1511.253296
105.046646	98.280571
107.073685	218.128098
107.083458	36.381325
111.000015	583.756226
116.050278	282.94751
117.057869	866.979858
117.061882	16.491428
122.999924	279.367981
125.015854	2206.116455
125.529045	17.745436
127.014343	108.940445
129.014542	144.486771
132.067261	106.736755
135.996902	30.893869
138.011154	269.358612
142.053558	126.682045
150.010895	679.874146
151.052948	83.175117
152.02597	175.030884
152.063416	99.030251
154.024384	43.154835
164.003571	94.782974
165.07045	182.293076
167.039398	97.24456
167.074753	107.318344
169.067352	24.083784
170.034866	160.328033
177.02153	1668.157349
178.066452	103.300117
179.017517	65.350311
180.021973	624.760132
180.076431	42.327679
181.087723	159.904846
182.023346	53.433277
191.073242	28.206123
192.077713	61.572231
193.088745	2325.337646
205.075836	76.511963
206.061981	65.026115
206.079758	58.243679
214.040955	28.843025
216.057587	473.405945
221.085297	24.419878
228.04718	44.095016
228.057556	2929.030273
229.049683	53.251202
239.036285	75.868744
241.032104	10.349834
243.067551	44.865452
245.07988	164.056259
255.050949	30.187422
255.068558	24189.910156
255.080933	22.152777
255.088089	71.921654
256.050201	37.929176
256.711609	34.015274
257.04422	54.001965
257.051178	76.053688
257.077484	83.978844
271.063171	204.456345
283.063354	775.71283
301.077728	88.919403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226227
PEPMASS=509.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226227
SCANS=14744
70.067497	11811.5
70.077545	173.395355
70.125381	23.177717
82.031059	106.805443
83.012535	93.178886
100.040932	376.053711
102.092445	167.279694
126.011589	78.526909
128.033844	485.946167
128.070862	1434.699707
146.080994	771.235413
154.005341	14681.852539
154.021072	153.218216
156.002686	2810.181641
156.065781	374.671875
169.097488	141.550354
174.076294	1007.50531
197.091873	73.606407
239.094254	2148.075684
239.112061	29.566833
241.089172	216.297607
243.133957	6761.634766
243.164078	43.08633
267.089874	928.695007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226228
PEPMASS=567.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226228
SCANS=14745
397.073364	93.603287
417.082764	249.773804
481.038727	33.668472
496.052704	61.204411
523.072205	32.392082
547.086853	23.102236
567.089294	712.52002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226229
PEPMASS=545.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226229
SCANS=14746
63.026356	19.234501
72.047089	17.620258
88.064522	61.047474
89.072266	392.839691
92.051567	70.573921
93.014069	28.988529
107.989731	17.560972
113.022041	88.816193
118.028915	84.5168
119.03598	154.09494
122.016098	34.986961
123.026314	85.622009
126.003006	25.354408
141.014725	3866.885254
141.025421	112.028824
141.030807	15.898907
141.089859	33.061123
151.01796	35.206398
156.974045	34.518372
159.053833	107.408737
170.988785	17.595949
171.055389	102.893127
181.990509	203.529114
184.052765	19.42201
186.080215	16.483286
189.064316	32.887184
191.031052	23.033106
201.990692	63.903984
201.997314	390.680206
202.976547	17.253658
203.990616	15.324449
211.064194	17.078661
212.048553	19.447456
224.077225	40.079308
229.005966	67.956436
235.021606	21.637552
235.036041	19.673965
235.068619	27.990551
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253.028763	365.242645
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254.02359	23.743889
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273.033264	939.761841
273.0448	53.683174
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316.056793	27.254642
317.085693	29.462193
327.013397	43.653149
327.023254	681.423767
343.01889	98.772781
344.012543	33.83218
345.078522	34.206802
345.084869	125.90696
348.066467	14.073874
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349.079407	142.159317
353.064667	179.763931
353.073669	373.056335
354.081818	62.42345
360.04007	17.996618
360.045837	251.628433
361.029205	17.699163
362.034607	14.714315
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366.082214	35.273945
366.10083	19.909637
373.060547	18.88575
373.079224	1322.684204
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382.090576	18.640181
390.077332	15.007053
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393.049438	107.417725
393.059875	25.958902
393.084259	2544.408691
393.099884	18.82719
393.109436	31.242437
395.045624	58.393314
397.062317	19.801176
400.048309	19.935307
409.075989	119.711586
409.082245	29.145517
410.072601	27.592804
412.052246	63.250736
421.044159	95.71077
421.052704	29.071764
423.035675	41.69212
423.040161	164.58699
424.040527	14.207466
431.084564	75.566666
440.061035	41.646645
441.051483	1676.240234
442.045013	24.879063
442.060974	30.613115
443.040649	37.743572
443.046448	139.636795
454.068787	184.092331
454.073212	49.841404
459.052704	62.408424
459.061127	222.480331
459.069031	27.09523
460.088898	30.826513
461.06366	139.039932
474.073242	1396.000977
475.052856	119.835838
475.0867	41.393517
476.065704	42.785091
488.094513	24.651114
501.073975	34.275791
501.087616	284.30249
505.102417	36.933189
506.099457	85.402084
525.098755	50.219498
525.106079	419.935059
526.085999	16.797607
526.101135	47.767765
545.109619	1818.491943
546.103516	79.024544
546.107727	161.332001
547.096985	33.398739
547.104248	51.637745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226230
PEPMASS=507.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226230
SCANS=14747
67.056602	159.71048
79.056938	332.767548
81.071655	1227.778564
83.086403	192.34845
91.05545	1890.040527
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95.086464	3121.408691
99.080566	54.935635
105.07164	387.268982
107.08625	95.380707
111.080734	63.727657
117.070396	6250.036133
118.065552	1982.342529
120.08149	75.005791
121.10144	545.069214
123.080261	209.605453
127.05278	65.15242
129.068939	173.734543
130.065536	631.29126
131.073502	1704.298584
131.085205	1044.816895
131.097748	28.100246
141.068802	159.096771
143.085403	560.667847
144.080444	3537.92749
145.063644	137.352066
154.067261	55.511639
157.100479	120.049248
159.07991	134.208008
161.107285	314.759705
162.092499	327.832123
164.070862	1129.061035
172.078506	56.241421
181.101608	92.659035
190.085968	9716.287109
190.100769	50.418945
199.1474	418.909485
200.072556	44.14463
207.11409	83.901306
209.128876	185.225647
217.097839	55.762093
218.081192	201.58931
227.142426	2077.684082
235.108109	3733.440186
235.898102	15.329261
236.103058	87.373688
244.170288	70.962608
245.154495	229.539032
255.137878	56.654472
399.239899	131.463516
415.237762	738.620178
443.234131	405.961304
461.244385	727.501038
471.230316	373.853577
471.251221	34.367031
489.238922	676.421692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226231
PEPMASS=571.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbenoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)
INCHIAUX=OBZHEBDUNPOCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226231
SCANS=14748
43.022541	141.01416
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55.058727	315.935608
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91.055565	267.207611
93.071136	1226.619751
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97.102364	73.678604
101.024208	925.570374
105.070061	285.149323
107.086563	1572.041626
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119.0858	1525.197632
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121.101318	2410.23877
123.081696	397.285034
123.116936	740.227295
131.085083	137.835968
133.101532	1535.01001
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135.117172	2070.223389
137.094498	235.760193
137.133392	76.221481
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147.117645	880.845459
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153.0914	90.057175
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167.106934	103.02137
173.132111	551.449402
175.112411	262.335815
175.148529	1349.685669
184.123886	139.006943
187.147552	97.250069
189.12854	346.542053
189.163208	1401.547852
191.178299	87.571465
195.118149	94.921455
197.13002	139.04274
199.148636	328.599792
211.148956	66.464333
213.164627	306.220093
215.142349	337.421326
217.159988	574.164062
219.136734	119.814049
227.176987	166.907028
229.157532	75.250069
231.174835	120.871223
233.153442	135.464066
235.175171	91.407158
253.188202	117.178467
261.147919	56.035801
263.162079	413.242859
273.184296	121.878708
277.180267	97.921455
287.200348	95.114075
291.193359	78.51429
301.18161	89.321396
303.195068	139.306961
311.2341	188.655548
317.212677	660.345032
335.186035	83.392731
344.226318	101.278656
371.257874	54.157093
379.267914	49.614212
383.248474	98.407158
407.331146	807.691528
409.308441	122.849846
435.324127	504.801361
453.336945	8382.530273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226232
PEPMASS=297.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15853688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3
INCHIAUX=CHOUAXDNNAVGHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226232
SCANS=14749
45.294399	155.0
55.020847	96.0
67.056976	84.0
69.035095	89.0
69.07164	96.0
79.056831	387.0
80.952995	116.0
81.07032	92.0
82.462021	119.0
93.072731	89.0
97.067581	183.0
103.057373	128.0
105.068016	62.0
109.064941	153.0
123.081367	221.0
142.079102	94.0
256.271423	107.0
345.870667	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226233
PEPMASS=419.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162742 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(N)C(=O)OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)cc1
INCHI=InChI=1S/C21H26N2O7/c22-6-2-1-3-14(23)21(28)30-19-10-13-16(26)8-12(24)9-18(13)29-20(19)11-4-5-15(25)17(27)7-11/h4-5,7-9,14,19-20,24-27H,1-3,6,10,22-23H2
INCHIAUX=TYXMEQGHBMDCKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226233
SCANS=14750
84.080879	759.441589
105.034561	25.551077
111.00882	101.196381
123.043884	2140.402832
123.053177	48.790352
129.103226	65.94857
130.085281	231.772552
135.043762	65.02578
139.039078	113.044029
147.042603	137.861313
163.038498	158.990051
273.075562	422.235962
281.150391	78.058556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226234
PEPMASS=287.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ST4206 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
INCHI=InChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)
INCHIAUX=PLXYHOBIHWLDSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226234
SCANS=14751
42.034161	1061.757202
43.017994	407.584442
43.029354	1025.780151
53.03891	144.268845
54.034363	114.854851
55.029186	221.094208
57.045029	596.60614
65.038124	88.042679
67.02919	844.350525
68.024651	205.075607
68.048744	67.335442
69.045578	236.549072
70.039574	242.502335
70.065422	353.410095
79.027748	116.485283
80.023552	488.100739
80.048927	400.5672
81.033783	353.743011
81.044891	2100.046143
81.057739	89.015312
82.065125	201.400131
84.054451	220.212814
92.023903	235.377945
92.048859	169.711227
94.040009	2336.372559
94.049622	72.866264
95.033981	194.305084
95.059982	137.715851
96.055664	425.720062
97.07592	169.718201
98.059975	319.139557
105.033005	189.193604
105.045624	340.651276
106.040726	417.769897
107.035286	708.951477
107.059631	181.956924
108.043106	756.816406
109.075981	134.047318
119.035233	620.033813
119.046364	108.796471
120.056435	305.858582
121.05085	381.871246
122.046875	382.036469
122.072525	170.049179
123.053757	454.002441
123.066177	157.889709
132.055008	232.40271
133.050934	1077.462769
133.064499	74.149818
134.046036	509.887665
134.071014	412.190094
136.061676	2350.474609
137.057068	75.456253
138.077026	257.571259
144.052994	176.243454
146.045563	129.456512
146.059372	56.120998
146.072723	77.231064
147.052353	308.53833
147.066849	203.085739
148.048584	88.590286
148.061615	678.502625
148.079514	61.376793
149.083588	185.675446
150.077011	265.875427
159.053986	58.642651
160.063416	167.697769
160.069382	83.111717
162.077927	447.597656
163.074005	420.930176
171.065582	242.435257
172.061905	364.848969
173.056778	804.688721
173.068161	388.719604
173.082291	175.530792
175.072906	1529.869507
175.084946	157.265274
176.091873	482.568512
188.06813	159.259705
188.094345	289.062531
189.082611	159.944366
189.088882	549.169556
190.083527	276.138641
191.10376	899.891235
198.077911	63.893612
199.074081	286.015472
200.067734	663.401367
200.079956	589.712952
200.089828	159.193207
200.097733	78.721863
201.089462	764.768738
201.098465	131.412842
202.083405	1617.155029
203.103943	979.355225
206.106888	87.739296
214.107315	78.438416
215.103973	2323.024414
216.086563	153.696091
226.097855	258.719299
227.086899	113.652916
229.09494	2332.159668
230.091064	76.443588
233.114639	2985.32373
234.124619	216.667206
241.117462	474.741913
242.114899	4159.396484
242.124435	22.381704
243.098953	180.23941
243.110748	35.991096
246.38414	24.005497
254.09848	56.086166
259.128021	356.521729
260.125397	16785.564453
260.14389	93.000603
269.126007	3499.728271
269.140076	49.874508
270.108978	74.593681
270.111847	92.968697
287.135651	14598.259766
287.162598	32.430424
287.188385	77.640617
288.129242	434.395081
288.308044	42.074398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226235
PEPMASS=522.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=M37E3NE7QB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2ccccc2)cc(Nc2ccc(CCNCC(O)c3c4ccc(=O)[nH]c4c(O)cc3)cc2)cc1
INCHI=InChI=1S/C32H31N3O4/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38)
INCHIAUX=LGFPFBZHAODPHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226235
SCANS=14752
91.053902	237.720734
118.065277	1054.895386
129.069473	32.309063
141.012939	48.070866
184.088928	28.324593
188.070724	579.125122
189.082916	11.474196
198.092407	220.786224
271.135254	65.385658
272.109772	19.04236
286.124359	93.606636
286.130035	28.023413
299.063354	73.403282
302.140564	128.748718
302.153687	7449.034668
302.179047	37.158676
303.118683	32.092129
303.172455	28.379213
304.154907	25.446358
316.153198	33.832569
317.162201	242.981506
330.171326	15.253141
504.227997	182.56514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226236
PEPMASS=305.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abbott 79175 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C#Cc1ccc(Oc2ccc(F)cc2)o1)N(O)C(N)=O
INCHI=InChI=1S/C15H13FN2O4/c1-10(18(20)15(17)19)2-5-12-8-9-14(21-12)22-13-6-3-11(16)4-7-13/h3-4,6-10,20H,1H3,(H2,17,19)
INCHIAUX=OLZHFFKRBCZHHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226236
SCANS=14753
42.034534	44.397945
43.017719	128.160843
53.025631	72.76857
53.039703	109.379181
54.033401	264.368988
67.053894	103.671875
74.014473	66.4431
79.017883	56.566402
80.011917	51.603134
80.04924	685.523193
81.032524	25.05965
82.063705	45.482803
84.043053	84.447517
94.065147	771.766052
95.028778	565.019531
95.050705	49.673534
101.038795	232.280884
104.051521	65.335526
106.064903	62.929405
108.044106	399.063812
109.013947	50.633919
112.032013	48.497334
113.040199	200.853622
115.05426	30.015505
121.044891	77.288849
122.058899	139.366852
123.034752	123.739143
129.042526	122.885628
132.044052	130.792221
135.059082	62.417046
149.039734	356.189178
150.054855	319.50354
164.051544	60.992989
205.029617	577.938599
205.066727	116.86837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226237
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=floctafenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CO)c1ccccc1Nc1c2cccc(C(F)(F)F)c2ncc1
INCHI=InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
INCHIAUX=APQPGQGAWABJLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226237
SCANS=14754
57.033264	271.494324
75.044121	118.277588
77.038673	314.004456
95.030434	64.516747
190.063644	77.223885
197.043671	156.033081
216.067154	32.471355
217.074921	145.558609
218.082733	65.718224
227.059387	89.212845
228.069031	104.385422
245.07077	246.919846
248.073257	40.027527
267.073608	1172.509399
273.065765	856.609985
273.069763	85.63665
291.076782	142.594269
293.069244	92.002129
295.067566	29056.974609
295.088867	93.030891
295.997009	23.77589
296.04834	44.732105
296.381165	11.90296
296.427887	16.658939
296.442688	13.821393
297.063934	115.442383
297.19223	10.414281
297.302246	30.06283
297.497253	15.319699
299.350372	23.600643
313.077972	966.722412
314.912506	10.075445
314.947906	34.266438
315.073975	52357.722656
315.095917	563.758484
315.225677	23.482647
315.534882	16.43737
316.048645	33.331131
316.059265	44.972466
316.103455	16.36565
316.115448	16.002993
316.338898	40.487637
317.071442	153.831833
317.40329	21.092184
317.716309	26.467216
318.140411	12.74146
333.085815	2810.03125
347.09082	114.510727
347.10321	569.612854
389.096924	21.19939
389.114716	565.533569
407.093536	33.47657
407.121521	5956.199219
407.150055	49.799889
407.187836	59.645653
408.264343	11.881777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226238
PEPMASS=309.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=156743-65-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(OC)c(C=C2CCCN=C2c2cnccc2)cc1
INCHI=InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3
INCHIAUX=RPYWXZCFYPVCNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226238
SCANS=14755
42.03384	80.0
53.03891	74.0
59.012314	110.0
67.054787	77.0
68.996521	96.0
77.036728	256.0
78.032188	88.0
91.05423	120.0
92.049065	140.0
105.043678	406.0
105.070976	116.0
114.033249	67.0
116.051361	60.0
118.066177	342.0
119.059029	250.0
121.06691	73.0
129.057571	81.0
129.071838	119.0
132.067093	87.0
133.077972	77.0
135.043762	95.0
141.395279	87.0
142.064667	115.0
143.060318	780.0
144.079849	172.0
145.075821	504.936157
147.047836	134.0
148.052063	218.0
154.062439	160.0
155.060822	205.0
156.060883	56.0
157.076797	293.0
159.079254	121.0
159.091141	74.0
169.078354	375.0
171.092087	4739.900391
171.102554	83.0
171.847061	42.0
172.646835	47.0
187.074539	105.0
190.091919	84.0
194.09938	47.0
208.072815	121.0
214.083038	150.0
216.10083	503.0
222.055405	197.0
222.072937	63.0
223.099258	72.0
225.090683	84.0
235.088989	86.0
235.098618	194.0
238.086975	115.0
238.123337	119.0
239.095551	151.0
246.109604	115.0
249.100571	247.0
249.114853	99.0
250.082581	81.0
250.105072	552.0
251.0802	218.0
251.093307	185.0
251.120422	184.89241
253.108231	178.0
254.054825	21.0
254.114929	289.0
254.137436	75.0
262.111023	95.0
263.118927	120.0
264.097961	315.382721
265.519165	11.0
266.10379	916.0
266.119995	188.0
266.282349	60.0
277.121429	105.0
277.134491	188.0
279.11615	445.0
279.287872	33.0
279.818329	24.0
280.133698	95.0
281.129425	1070.0
281.273102	21.0
292.813049	44.0
293.124512	506.304382
293.132996	597.695618
294.131653	1400.185791
295.223389	30.0
295.236877	27.0
307.147797	174.0
308.685638	24.0
309.03067	33.0
309.159912	3856.0
310.855621	27.0
312.527649	14.0
494.380432	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226239
PEPMASS=482.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK 598809 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2nnc(SCCCN3CC4CC4(c4c(F)cc(C(F)(F)F)cc4)C3)n2C)ocn1
INCHI=InChI=1S/C22H23F4N5OS/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-5-4-14(8-17(16)23)22(24,25)26/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3
INCHIAUX=ZKRWPAYTJMRKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226239
SCANS=14756
41.027325	97.581177
42.034122	958.630188
54.034092	79.143921
55.044159	121.565247
55.05418	257.780182
56.049557	459.295685
58.065304	362.07959
59.989994	60.77388
65.039093	261.720032
67.0541	218.324188
68.049728	282.821777
70.065445	2221.154053
70.070938	116.52243
80.049568	89.933296
81.058029	185.730194
82.028297	184.506287
83.07296	301.686493
83.079048	45.275715
88.022697	166.907578
100.021637	90.653862
102.037231	160.670746
109.039673	242.188385
115.033356	40.27187
123.05426	56.766594
124.058098	49.506954
133.044785	25.855295
136.050598	1807.566772
141.047638	64.903404
148.057022	304.666809
159.059647	62.598625
160.06839	864.595703
172.069092	85.901932
177.030838	777.149536
177.050308	35.467205
184.046524	46.778008
189.053925	33.406471
190.039169	52.826694
191.046692	49.618603
196.043045	151.837372
201.048615	114.645973
203.047668	159.956909
204.041748	67.017181
209.048264	319.78183
209.057114	789.833374
214.037933	125.470657
216.041031	336.889984
229.06395	1571.763184
237.0802	5064.714355
241.063873	64.262764
242.052795	28.48041
243.068741	68.113472
245.081635	3344.229736
245.096359	88.7351
246.167389	17.982042
258.089996	6012.004395
258.108337	48.247025
286.096375	43.894333
286.121124	25629.060547
286.139679	153.219711
287.474915	11.649867
287.532074	33.066311
287.948669	20.331743
287.976807	18.883984
288.093201	11.385558
318.092163	349.207001
482.161133	357.940125
483.158173	43.998043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226241
PEPMASS=482.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0731 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1
INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3
INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226241
SCANS=14758
42.03384	59.523888
58.065407	57.079315
70.065453	421.254578
80.049156	98.598785
84.081894	150.184738
94.063339	51.990284
96.08036	552.532349
127.123337	123.182121
136.049469	51.149136
209.051285	45.319908
229.063126	29.326115
237.076401	96.703964
237.084732	47.314617
245.083694	61.440502
258.085144	139.093582
270.10318	51.622055
286.120697	582.76593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226242
PEPMASS=460.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(N(C)C(=O)N2CC(c3c(F)ccc(F)c3)=CC2(CO)c2ccccc2)C(F)C1
INCHI=InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3
INCHIAUX=MYBGWENAVMIGMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226242
SCANS=14759
42.033985	304.433197
43.018093	94.088371
44.050022	224.267532
53.038265	113.53772
55.055153	222.926147
62.039471	244.174759
65.038986	104.847519
70.065315	11678.714844
70.073296	294.1586
73.044945	3777.50708
77.038467	705.195435
79.05439	67.496231
81.056435	89.645462
83.07238	212.601044
84.080612	1601.772827
88.055656	2678.258057
88.066322	10.679388
90.984169	40.627377
91.05423	20086.822266
91.368294	61.571316
96.08078	2187.614014
96.091507	278.524567
103.054039	888.268066
105.033539	4048.958008
105.069511	238.986984
107.051109	98.759804
114.071388	5157.977539
114.08181	104.941399
115.051422	246.966873
116.068359	62.590096
116.086853	27319.363281
116.094849	211.229187
116.100227	132.673264
116.943039	12.968415
117.043266	15.405957
118.065399	34.853298
119.048523	2880.943359
119.061859	53.453026
127.035606	3237.009766
127.122887	4927.219238
128.059891	60.238903
129.070648	368.105865
131.049393	188.982742
132.043625	59.357956
133.04567	128.77887
139.033493	132.065475
140.030945	377.013763
141.014267	573.804443
141.051041	158.562057
143.073532	374.482269
145.045242	197.011368
145.077454	280.216736
147.129395	10594.895508
151.034256	68.093414
153.052902	222.259369
154.046112	52.603573
156.060883	103.477188
157.064087	260.392456
159.04332	439.630249
165.049911	748.836731
166.046982	868.452148
166.064499	50.104034
168.060715	339.443665
169.05423	227.414261
173.048676	40.058613
173.108398	4261.980469
180.062363	77.508263
182.05867	132.840988
191.119492	209.702957
192.063828	161.975082
193.045425	237.34288
194.041336	2896.966309
196.055954	1816.240356
208.055862	378.64389
220.067444	98.211472
221.074936	449.698364
222.038605	90.875221
236.050888	95.509438
238.060333	50.604084
240.073303	32.305923
241.081024	1382.167847
243.097717	316.850128
253.083008	1013.546814
258.10498	125.773743
258.111481	161.7444
268.092316	1895.719849
268.104401	209.665787
269.075287	335.418121
270.108521	1418.60144
271.094849	195.26236
276.078888	112.273613
278.078369	129.624146
279.084167	122.840958
286.102844	953.553101
294.067688	99.448181
296.087646	4521.13623
296.100739	109.467842
297.065918	100.650909
314.097961	2304.105225
314.128998	11.717975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226243
PEPMASS=396.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pibaxizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COCCOCCN1CCC(=C(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C24H29NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10H,11-19H2,(H,26,27)
INCHIAUX=KMUBBNQZNBTUSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226243
SCANS=14760
41.038841	51.886436
42.034035	200.942535
44.049339	102.094078
45.033573	696.284485
56.049644	2606.287598
58.066025	254.119675
68.04882	85.199799
70.065292	467.268738
72.081902	162.51651
74.060608	54.048714
77.038719	156.601089
79.054459	207.968475
80.050224	158.055969
82.065018	178.14827
82.068863	65.835991
84.081566	132.374237
88.077087	52.890942
91.054169	5155.995117
91.061142	66.785652
91.068008	36.881695
91.872276	23.537924
94.064957	174.037552
96.080544	1298.6073
100.075241	308.979218
103.039375	498.45343
103.054642	463.886841
105.070061	1136.951294
108.080498	944.591064
115.053848	520.401489
117.070007	1625.758667
126.091568	52.833073
127.05381	180.361481
128.062714	362.470642
129.069748	934.479919
129.079971	44.388538
130.085831	250.394196
141.069031	65.055763
143.085419	331.165985
145.066208	19.814863
152.06131	38.884041
153.068634	345.943024
155.058807	82.265602
155.085007	679.539673
165.074265	65.470688
167.084656	522.20282
169.102051	59.357853
170.096512	123.137215
172.112823	84.7444
176.086227	82.085136
176.091812	599.003601
178.076035	334.681
181.10228	72.798073
184.111145	71.840149
190.077957	136.703659
190.106644	593.164978
191.085907	308.334015
198.126556	43.796093
202.107086	591.496887
203.084229	304.938721
205.100052	337.568146
215.085602	56.128113
216.092163	95.46328
218.107834	324.17569
228.121552	245.380585
250.158768	60.094101
276.163544	227.367569
276.174774	9403.249023
276.191193	62.568424
276.201874	13.69334
276.337036	21.57687
277.153809	20.985514
294.180939	35.585777
294.188904	31.198538
338.210205	396.857239
396.217163	6419.406738
396.244141	23.145655
397.237427	56.398922
399.212921	17.624165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226244
PEPMASS=493.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tepotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1
INCHI=InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
INCHIAUX=AHYMHWXQRWRBKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226244
SCANS=14761
39.023586	117.038902
41.039154	112.576866
42.03384	133.52948
44.050499	306.239502
55.054356	173.105743
57.058098	114.615135
58.065495	497.395599
67.053497	23.483103
69.057884	126.102348
69.069641	891.247437
70.065216	827.831116
82.065277	281.204559
82.071526	63.210693
83.072762	657.609009
83.083382	66.252831
96.080307	116.612457
98.096848	61.707134
110.096321	626.539124
112.091034	121.437912
112.101479	27.864557
112.112129	65073.839844
112.124916	702.522583
112.203857	23.421989
112.418854	32.697807
112.426453	17.596323
112.604836	22.252186
112.637627	18.873554
112.773262	28.595058
112.801979	12.944762
113.050354	16.804554
113.102646	15.883931
113.108719	154.457245
113.2015	10.048145
113.20929	29.46594
113.326958	10.334988
114.008095	13.720119
114.121582	59.987747
164.104858	52.10881
296.177277	107.421806
493.23703	156.141434
494.237274	28.696177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226245
PEPMASS=301.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=temazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)C(O)N=C(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
INCHIAUX=SEQDDYPDSLOBDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226245
SCANS=14762
58.029686	135.506119
65.038368	145.781082
75.021103	55.351555
77.039017	1964.740112
77.043938	72.025589
89.038773	1652.421143
90.046417	431.32605
98.999092	498.747559
100.01754	238.755661
102.032974	48.701214
104.049881	1447.739868
104.057442	90.716805
105.033951	74.334381
106.065033	75.519569
107.073051	256.097565
110.999573	504.975037
114.034416	93.86718
117.05648	1207.69751
122.999062	207.614304
125.014915	2588.609863
125.032074	57.939892
127.016914	625.754333
132.06749	26.92416
135.996353	66.911217
138.009674	206.90387
140.025879	75.449524
150.010513	676.581055
151.054031	123.160278
152.025513	451.257355
152.061142	74.493309
154.004059	114.516411
162.009979	50.142479
164.001358	207.633621
165.06987	366.043182
177.021286	1453.207886
177.030029	36.355068
178.065369	119.656914
179.003342	140.674271
180.020767	970.325134
181.090546	82.549034
192.074753	75.010086
193.006851	24.344412
193.088623	2348.868652
193.115967	62.838699
194.084076	82.265816
205.075424	82.959892
207.068375	44.21785
216.05719	325.46402
216.069931	53.4501
218.056213	54.86948
219.092743	81.144966
227.047318	29.772968
228.057693	2558.999756
232.072433	66.668091
239.034973	257.721039
243.068619	187.684616
245.082336	276.955505
255.050415	19.645233
255.068283	24665.814453
255.08194	83.769409
255.090073	27.12632
256.08371	82.758423
257.045685	67.969559
271.059387	37.50898
271.068024	92.249001
283.06131	664.414917
283.066711	70.865974
301.070831	145.765106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226246
PEPMASS=531.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226246
SCANS=14763
128.070984	42.0
265.11496	82.0
359.15918	115.0
443.180481	86.0
487.205383	687.996643
488.22052	131.653839
531.197205	404.297302
531.201477	403.0
787.297485	11.0
825.630371	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226247
PEPMASS=509.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BELNACASAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1cc(Cl)c(N)cc1)C(C)(C)C
INCHI=InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)
INCHIAUX=SJDDOCKBXFJEJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226247
SCANS=14764
68.050888	70.236
69.972321	112.594322
70.065239	17086.53125
70.071419	266.092346
70.814743	39.632149
72.044853	492.600037
82.0298	213.548065
83.012939	187.361221
100.040077	477.35791
100.07737	133.663483
102.091599	215.436996
126.010223	64.424301
128.033844	1293.820679
128.071198	1571.195435
146.080917	1156.678101
154.005295	23455.828125
154.016724	45.395016
154.023727	77.501999
156.002228	4143.637207
156.056351	48.769047
156.065186	1270.492188
174.075745	2167.326904
197.092621	236.741425
197.127274	91.216927
225.123856	524.08606
239.094406	3450.004639
243.133682	6644.161621
243.158463	95.094322
267.089355	2096.999756
269.086395	328.75824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226248
PEPMASS=567.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226248
SCANS=14765
43.018562	28.961111
376.211517	18.015062
397.071747	53.591278
416.07254	18.40498
417.080688	173.47995
481.043427	108.613335
496.061615	89.513023
497.055542	24.967718
523.073364	23.163462
548.086121	23.747749
567.08075	91.920975
567.094299	680.506287
568.09137	42.750088
568.105774	18.292797
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226249
PEPMASS=545.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opigolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)=NS(=O)(=O)c1c(F)ccc(C(O)=C(C(=O)c2c(F)ccc(F)c2)c2nc3ccccc3[nH]2)c1
INCHI=InChI=1S/C25H19F3N4O5S/c1-12(33)24(29)32-38(36,37)20-10-13(6-8-17(20)28)22(34)21(23(35)15-11-14(26)7-9-16(15)27)25-30-18-4-2-3-5-19(18)31-25/h2-12,33-34H,1H3,(H2,29,32)(H,30,31)
INCHIAUX=QLLWADSMMMNRDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226249
SCANS=14766
71.038284	13.142687
72.043991	132.613159
87.054855	63.189743
89.070953	479.921783
92.051849	35.128296
94.020897	39.382793
106.028908	23.361837
113.019066	47.423199
118.03112	26.667692
119.036591	146.032959
122.017136	19.087282
123.022774	74.480423
126.000832	53.340435
127.019005	76.478928
138.031723	31.792324
141.014725	3535.623047
141.025742	111.236382
158.046982	60.999138
159.056076	99.688698
164.051285	28.327568
181.990738	190.963501
191.031387	62.53442
201.997971	303.43222
202.978119	25.043644
215.033966	57.249283
229.003448	30.254929
235.01622	12.537333
235.069305	17.918159
251.061447	41.862961
253.027985	209.182892
254.027298	28.507818
255.037369	50.727791
255.074982	24.062237
273.029297	26.505304
273.034912	985.335938
273.077362	17.368202
273.084076	48.945869
275.031921	64.531097
279.047638	41.082809
279.056702	1594.415771
279.070068	17.273962
280.06543	33.37088
295.049133	14.621376
297.082184	19.375065
299.062439	2258.66626
299.083466	13.48129
300.070648	171.257935
321.071594	33.354343
327.014191	62.973236
327.023865	690.58728
329.020813	33.724037
335.05069	22.819923
337.190918	12.31586
343.01532	29.571348
343.021729	89.218201
344.017029	22.75042
345.082611	107.663567
345.088165	14.62436
346.090485	17.278725
349.067749	31.543612
349.079132	161.545212
349.091217	42.034363
353.061096	28.797825
353.068726	162.179382
353.07489	345.43869
360.032806	15.387723
360.045685	199.516586
360.049408	83.860664
361.034637	27.455772
365.083282	29.852747
365.089478	562.422119
373.078278	1116.163574
374.074982	64.335258
381.081848	16.745659
382.087738	19.31835
389.074341	40.423508
393.048584	14.352581
393.053406	98.541267
393.08493	2222.984619
393.107391	13.998247
394.072083	17.132301
394.093689	44.106251
394.113312	19.661715
395.103882	12.768999
397.059113	17.733353
409.079315	257.21225
411.071106	35.719173
412.045685	17.190586
413.056946	38.5228
421.047791	93.934494
422.059174	24.783531
423.044098	132.850204
423.049774	16.734808
424.040802	15.501696
424.053131	34.617367
431.068604	14.746443
431.082153	84.854507
437.107758	22.703121
439.05603	28.571625
441.03479	22.668718
441.052307	1704.292603
441.074829	41.516518
441.082855	13.021555
442.052277	144.386276
442.068848	13.542517
442.088959	59.965343
443.050385	177.20047
454.068176	202.870163
457.048523	32.541317
459.046417	25.02183
459.061432	280.015259
459.06601	27.651125
474.07373	1331.92627
474.091461	63.103886
475.039795	22.57082
475.054688	173.518494
475.081268	48.391407
481.078949	28.255503
487.085815	61.313126
500.087128	39.310009
501.07132	19.788452
501.079651	36.275234
501.086761	225.242432
501.09375	13.008534
505.091522	53.87978
505.100708	42.484409
507.095734	56.844311
525.104004	352.611664
525.109375	42.042767
525.11908	27.574001
525.130066	30.050766
526.114746	30.060812
528.084778	56.61343
545.110901	1570.898926
545.132935	47.237133
545.156799	18.799475
546.096375	13.64674
547.091797	32.08532
547.109192	133.985596
547.119995	24.577633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226250
PEPMASS=507.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KC-12615 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CN1C(=O)C(NC(=O)C2(CC(CCc3ccccc3)C(=O)O)CCCC2)CCc2ccccc21
INCHI=InChI=1S/C29H34N2O6/c32-25(33)19-31-24-11-5-4-10-21(24)14-15-23(26(31)34)30-28(37)29(16-6-7-17-29)18-22(27(35)36)13-12-20-8-2-1-3-9-20/h1-5,8-11,22-23H,6-7,12-19H2,(H,30,37)(H,32,33)(H,35,36)
INCHIAUX=RSRHEOWMSRYTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226250
SCANS=14767
56.049702	163.932159
67.054733	438.917084
79.053909	214.948517
81.070137	1339.854736
83.08506	170.017242
91.054077	2012.35083
93.069229	130.810379
95.085495	2684.092041
105.068352	126.33567
107.084892	20.139942
115.053955	177.1362
117.060829	27.322094
117.070137	6896.783691
117.078491	210.915375
117.836731	26.459814
118.065071	2136.124756
121.102608	354.69986
123.080383	130.637817
129.068573	322.622955
130.065094	1422.621582
130.074539	98.208603
131.073013	1712.715454
131.085114	1102.120483
136.075745	108.538063
143.085037	350.450348
144.08075	4112.597656
145.064682	303.010651
146.058594	98.563423
147.081482	34.884518
154.065338	94.937614
157.103058	69.559265
159.081406	158.425781
161.109039	197.654327
162.092163	636.443665
164.070297	1523.40271
181.103119	65.773926
190.086243	10461.689453
190.100403	151.01474
190.106201	31.844393
199.149063	348.753418
209.131485	259.178802
217.097107	124.017159
227.143158	2369.184082
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235.108246	4175.545898
236.11322	183.844742
245.157318	64.850182
387.238129	46.739384
415.239166	1090.078735
443.234192	596.676453
461.244263	668.65918
471.225861	299.786255
489.239288	608.518921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226251
PEPMASS=571.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=carbenoxolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
INCHI=InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)
INCHIAUX=OBZHEBDUNPOCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226251
SCANS=14768
43.017567	189.007675
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147.116226	1467.983643
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233.154114	89.799065
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241.196487	126.252037
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259.165283	119.307091
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263.163452	297.355072
271.205658	361.213531
285.222076	276.571228
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294.230713	34.361481
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313.214905	143.210083
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317.211151	1070.067139
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323.234711	124.421799
331.223969	146.391083
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343.221375	110.030914
355.226196	131.844147
357.24173	1014.565918
363.213898	78.289803
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371.249084	96.64991
385.26947	219.235504
389.323059	239.96904
389.335693	41.559357
407.329773	685.338562
412.294403	84.851517
426.343262	147.257599
435.328705	910.467224
436.321808	64.723404
453.335907	9432.474609
453.366333	68.458305
454.743317	35.99918
525.361206	136.477707
571.364807	165.540619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226252
PEPMASS=297.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL15853688 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
INCHI=InChI=1S/C21H28O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,13-14,17-19H,5-12H2,2-3H3
INCHIAUX=CHOUAXDNNAVGHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226252
SCANS=14769
43.018093	103.0
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97.064468	714.0
109.066589	236.0
120.08905	74.0
159.110947	74.0
171.118988	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226253
PEPMASS=634.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126053-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O
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INCHIAUX=MWLMZCNGBAIZSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226253
SCANS=14770
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348.122803	113.15995
388.11496	53.803822
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440.226013	151.623123
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506.182312	210.390121
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523.208801	68.352844
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530.181824	82.110863
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568.271423	24.040186
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572.193848	192.422867
589.220032	229.974396
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600.198608	75.26432
616.232239	315.835693
617.216797	620.10498
634.244263	9103.001953
634.273438	140.965958
635.618774	34.102596
636.347534	12.460543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226254
PEPMASS=431.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
INCHIAUX=IHEHEFLXQFOQJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226254
SCANS=14771
20.92877	37.482616
29.039726	37.256001
39.022564	52.900291
42.034031	619.877808
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69.033669	132.920456
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70.065201	4434.027344
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80.049301	466.249023
81.033432	538.821045
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82.036751	100.107941
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91.054306	1113.843506
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96.082085	163.245209
98.005356	21.015257
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98.034698	37.383163
98.041878	183.049377
98.05117	119.164246
98.060219	143029.109375
98.072052	3454.739746
98.079384	18.73772
98.218338	37.254467
98.341209	21.688425
98.34742	439.767761
98.353523	374.476837
98.608925	19.61928
98.632874	34.636864
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98.774078	21.097441
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98.862671	25.194323
98.883118	43.388477
98.93605	27.770756
99.056061	110.330711
99.078819	60.798927
99.150192	35.502213
99.235413	22.837934
99.535027	21.415926
99.594917	25.084127
100.332985	27.163345
108.082085	148.491425
109.089455	55.255333
110.059875	2003.575562
110.077484	34.593792
110.096443	1576.229858
110.113533	67.729988
115.05423	350.690247
117.072571	43.50491
118.064392	63.830368
120.080185	253.157425
121.087418	75.5513
122.095802	141.744705
124.108078	48.902714
138.127518	3959.625
138.137131	18.703886
150.127838	2203.322754
154.110184	61.50526
165.069016	65.442589
166.075073	52.442493
179.080902	31.799675
192.080627	242.889908
193.101059	303.779144
194.104233	46.228043
240.119278	64.844048
249.137985	2980.144287
261.138184	208.124451
263.15509	506.236511
264.158752	79.617516
275.148926	45.131683
275.154816	833.23645
301.171661	346.12326
302.171265	33.398632
302.18219	62.955692
303.184998	72.601448
317.165558	4326.372559
318.155487	60.583412
319.166321	73.975075
329.16571	46.257065
339.940948	30.920128
344.177429	75.689766
345.176483	102.520538
346.173645	91.671852
346.180878	26.064907
346.191589	11992.703125
346.215698	90.305534
346.225189	28.822075
347.180573	61.873013
347.208588	118.542999
358.130524	28.158579
358.223907	23.794966
386.258972	3062.244141
386.276947	102.709267
431.279083	838.042542
432.278412	58.971695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226255
PEPMASS=438.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E7974 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O
INCHI=InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)
INCHIAUX=FWYMMXUDTATKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226255
SCANS=14772
41.03883	42.743542
43.054775	79.65992
55.055176	254.604523
56.049221	339.148956
84.080894	9865.993164
84.087029	52.812759
84.093834	98.565742
85.06353	274.547363
85.076889	137.342712
95.085335	118.039299
96.090714	131.064987
123.080978	35.637051
126.127739	51312.191406
126.140594	378.104523
126.173836	13.23248
126.459801	30.085585
126.654755	56.652214
126.754669	11.318435
126.864494	16.200222
126.888786	19.868549
127.015289	33.809673
127.0327	14.736838
127.123192	18.25275
127.154869	43.278625
127.178581	17.381392
127.313622	39.751678
141.090042	193.898788
145.133499	26.374022
172.131607	294.616089
197.163528	68.440788
225.16127	71.734055
239.203506	155.094406
239.212204	2027.616699
268.202057	48.155087
268.211945	82.821213
298.250488	412.970459
438.333618	1134.150269
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226256
PEPMASS=358.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162893 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(-c2c(N)nc(NC(=O)c3cn(C)nc3)cc2)c(Cl)cc1
INCHI=InChI=1S/C17H16ClN5O2/c1-23-9-10(8-20-23)17(24)22-15-6-4-12(16(19)21-15)13-7-11(25-2)3-5-14(13)18/h3-9H,1-2H3,(H3,19,21,22,24)
INCHIAUX=OREYZFFBXMCQHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226256
SCANS=14773
42.033997	308.69278
53.038792	724.851807
54.034	145.42308
55.018986	93.390343
68.012497	143.888748
81.046219	337.627838
82.028648	665.289551
83.060463	2279.982178
100.639473	40.960026
108.054817	165.157608
108.940697	64.005989
108.982635	25.225016
108.98777	20.934801
109.017067	11.381609
109.025726	86.866501
109.039574	48514.933594
109.051971	459.488831
109.342224	68.021973
109.348793	48.461369
109.604691	29.221077
109.924767	38.744469
109.990257	15.294736
110.291786	12.709126
115.054192	202.402115
116.061569	69.971451
128.050415	123.738686
131.050446	63.835167
140.050232	167.513275
141.0569	35.422298
142.064743	117.647186
143.070419	50.994465
149.012894	55.154167
153.05864	233.775436
155.06012	818.166687
156.059464	51.989265
166.053589	64.200668
167.02771	53.118214
168.067856	387.598602
169.076447	596.630249
170.059143	580.685608
171.063217	29.603743
174.010696	85.936104
179.022385	55.988075
179.026642	223.678726
180.068192	198.694687
183.055542	1975.021362
190.027069	73.792221
197.070938	1122.546875
198.060043	62.882687
198.078461	10403.351562
198.095352	73.739479
203.036026	96.872208
206.035065	246.204071
213.090088	19.895323
218.024155	1292.163086
225.053024	38.63015
229.870193	18.684734
233.047668	12466.310547
234.06427	18.589024
235.056351	122.327469
240.07695	27.22122
250.074875	609.276917
251.057419	447.393677
251.080521	18.488386
276.05307	2055.966553
276.06366	64.81778
276.078308	48.702663
340.0961	6120.08252
340.158905	13.07504
358.106659	1842.235107
360.103821	204.814713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226257
PEPMASS=346.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOE961 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-12-11(18)3-15-13(14)17-12/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=CEVNGKJFJQJDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226257
SCANS=14774
37.457794	11.0
71.234322	11.0
105.070412	103.0
107.051819	143.0
117.023987	129.0
131.072021	11.0
145.016373	78.0
168.918701	80.0
361.504242	20.0
540.94635	11.0
552.580566	11.0
832.260498	11.0
928.866516	11.0
1043.867065	11.0
1102.182983	11.0
1182.777344	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226258
PEPMASS=324.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOE961 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-12-11(18)3-15-13(14)17-12/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=CEVNGKJFJQJDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226258
SCANS=14775
23.887581	44.52261
27.469542	19.06105
42.978371	32.621883
43.017971	9537.599609
43.023708	180.721817
43.030087	24.831543
43.270851	10.091462
43.451	10.720373
45.033836	334.333923
57.033634	2922.568359
57.03838	146.805878
59.013065	44.968246
61.028576	651.489441
67.029976	79.843765
75.043716	101.6138
77.037338	13.354671
79.021645	37.495041
79.030037	132.490417
83.085396	14.379506
87.02581	26.122816
87.043747	446.12207
92.025734	35.217155
94.040558	763.333618
95.085739	56.439285
99.044197	547.909973
106.040154	84.143372
109.050316	779.996155
117.054718	1315.571899
119.035789	276.302765
121.049873	689.788452
131.0354	57.457764
132.055634	32.600155
136.061493	7198.390137
136.073944	26.407787
136.079712	19.169907
136.791245	26.662285
137.045593	73.367813
137.058578	107.430481
147.064499	360.881866
148.061691	4493.279785
148.081848	60.285408
149.056702	46.324047
149.068314	39.389343
155.107132	64.420944
159.06514	2597.074219
252.108826	35.112312
265.056091	250.104156
324.127319	70.212006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226260
PEPMASS=370.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226260
SCANS=14777
39.219006	32.503483
42.034428	136.611649
44.049774	7042.770996
45.03297	86.968475
54.033646	85.492111
56.049538	2357.629639
56.057426	77.161385
58.064606	178.709518
67.041443	51.986301
68.052208	82.428673
69.448166	30.323692
70.064919	142.280167
72.044212	4291.904785
72.05201	49.230961
72.079109	87.279327
72.972878	38.454445
74.059944	392.104736
74.068108	54.880474
77.038437	1622.396606
77.046295	51.945171
79.054031	1051.055298
80.095482	26.845783
82.06485	761.40979
82.075333	65.751495
84.081009	123.511986
85.052002	338.986816
86.061005	220.9664
91.054428	137.396576
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100.074554	451.740356
103.053299	100.616287
104.050377	249.329926
105.051254	91.394157
105.072037	95.615509
106.041206	101.582878
106.911369	39.636654
106.946609	68.609688
106.956413	30.802992
106.965256	57.564812
107.024864	199.827255
107.029694	108.736198
107.038078	64.57859
107.049561	121064.992188
107.061623	2845.553223
107.140274	28.583496
107.25769	34.941341
107.349266	223.254425
107.355408	229.28714
107.422585	30.97496
107.568779	28.285217
107.594398	28.230082
107.765907	25.059141
107.882187	28.987095
107.996017	29.949455
108.06076	236.098969
119.050667	80.564529
120.043983	1129.65686
120.050583	28.927101
121.02906	278.978546
121.06369	128.214813
122.059601	232.973419
130.064926	225.571167
131.049789	56.579788
131.378235	43.796249
132.044479	502.461517
132.08075	145.674408
133.051208	128.641449
133.064041	153.051529
134.037903	189.974442
134.060379	298.110718
146.060898	214.497162
150.05603	104.21682
158.060104	176.238129
160.07547	157.3479
175.085663	358.34906
176.070892	241.386536
177.076065	105.062386
177.083191	31.757929
177.872589	24.463593
178.052948	78.434616
178.086548	116615.28125
178.102692	2390.397217
178.193649	25.151436
178.474365	235.977371
178.482605	254.449875
178.921036	23.917906
179.078949	77.295715
179.103043	51.034676
179.204651	24.887175
179.548416	28.647144
180.306473	25.352737
190.080078	65.026611
190.086578	157.984665
193.097809	1305.203979
194.093994	34.466362
201.100952	201.050507
202.105103	94.355957
217.096344	25.976854
219.112701	3765.221924
220.101166	33.511826
236.138992	231.029037
309.124329	149.12709
352.163574	71.734222
353.149841	6241.350098
353.170074	44.277431
370.161682	27.208693
370.177185	346.562012
371.179474	146.064667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226261
PEPMASS=371.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
INCHIAUX=NYISTOZKVCMVEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226261
SCANS=14778
39.02301	94.412727
42.033787	98.79953
45.033955	151.403625
55.054466	1137.137207
56.049538	302.677582
69.069572	291.08017
77.038681	1438.884033
79.054535	2833.993164
79.068092	70.642868
84.080933	1137.316528
91.05368	405.482513
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97.086281	67.956291
103.053757	1379.57312
105.069916	52660.101562
105.081856	548.222229
105.110115	45.860207
105.996536	33.624683
106.153748	11.995719
116.774673	74.731216
117.069595	498.946472
119.084335	88.852364
120.079811	358.787445
132.080719	344.273438
134.096649	577.337463
146.096436	1309.564209
160.112305	179.76033
184.107193	37.727512
186.128799	106.390205
188.130585	82.086098
188.142929	26256.626953
188.158585	79.818443
188.168152	72.991348
189.138626	240.536942
189.15538	55.182014
371.213379	1471.43103
372.553772	14.10535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226262
PEPMASS=370.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piboserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226262
SCANS=14779
25.457766	75.770378
39.090092	53.991421
41.0387	322.079285
42.035297	185.57988
44.049736	350.773895
49.646751	98.296364
56.048965	224.50528
57.070839	214.366348
69.070053	179.817719
70.065804	494.837341
72.045052	85.816475
81.069443	390.607056
89.038177	1207.331177
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370.250214	887.613464
371.252899	432.005432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226263
PEPMASS=294.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226263
SCANS=14780
39.02195	11.981706
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182.056335	112.866302
276.160522	89.732635
294.172516	831.838928
338.748932	28.659605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226264
PEPMASS=417.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
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INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226264
SCANS=14781
39.025726	103.966904
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174.053726	48.555824
216.013336	96.774231
216.099976	88.958366
217.108749	426.162598
218.025772	39.014114
270.111938	448.214203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226265
PEPMASS=556.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1134156-31-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1
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INCHIAUX=ZXGGCBQORXDVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226265
SCANS=14782
55.017925	19.362284
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557.14386	42.122303
558.121704	156.880493
558.128296	51.481972
559.128479	36.997719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226266
PEPMASS=485.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Samixogrel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCC=C(c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cnccc1
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INCHIAUX=LGHLGTHRJNIRCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226266
SCANS=14783
45.032997	49.503643
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226267
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=CXOXHMZGEKVPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226267
SCANS=14784
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259.084015	73.896614
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301.064697	75.160957
301.074402	445.898926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226268
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DN-108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1
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INCHIAUX=FTRMOJIRMFXZJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226268
SCANS=14785
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208.11264	392.076935
218.062256	83.090683
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232.113663	111.211189
234.091553	96.400658
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250.122452	9432.28125
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250.14032	59.005722
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311.085785	155.450745
338.073669	77.635002
339.106812	76.638176
339.116364	2267.580811
349.10202	148.077103
367.111115	1662.046997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226269
PEPMASS=553.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL628947 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1
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INCHIAUX=WVYVZOCIZFCHKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226269
SCANS=14786
42.034111	151.648087
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553.218384	160.509384
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553.376282	2787.901123
553.551331	598.689575
554.316589	319.155121
555.344421	486.078583
556.348145	1606.678101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226270
PEPMASS=484.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC
INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226270
SCANS=14787
39.023346	113.85054
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61.670567	113.945366
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329.173859	426.38327
347.106659	13322.432617
349.096008	415.295471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226271
PEPMASS=506.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226271
SCANS=14788
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506.174042	774.660889
507.31778	10.024466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226272
PEPMASS=552.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-159020 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BOQQYCYLUTYLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226272
SCANS=14789
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431.133087	118.486053
442.086761	55.7836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226273
PEPMASS=634.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126053-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O
INCHI=InChI=1S/C23H39N9O8S2/c1-11(33)29-13-10-41-42-23(2,3)17(18(24)37)31-19(38)12(8-16(35)36)30-15(34)9-28-20(39)14(32(4)21(13)40)6-5-7-27-22(25)26/h12-14,17H,5-10H2,1-4H3,(H2,24,37)(H,28,39)(H,29,33)(H,30,34)(H,31,38)(H,35,36)(H4,25,26,27)
INCHIAUX=MWLMZCNGBAIZSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226273
SCANS=14790
42.032238	103.703865
59.0467	248.599426
70.064163	2304.840332
72.054817	139.289642
73.038399	45.360767
84.079895	1222.759277
85.074829	483.828064
86.070221	319.627686
87.077591	377.817505
98.081772	90.561668
100.087685	250.320755
102.092445	157.210953
107.992905	440.828491
111.088699	220.160446
112.086693	1470.20813
112.096107	125.360085
113.071182	87.736809
114.1045	167.68483
115.08667	91.629807
126.103035	1253.035522
127.111465	81.655365
129.102661	1140.4823
143.080887	140.662476
150.004547	46.724323
154.097	1232.174194
171.121735	176.152267
177.997177	116.147537
183.124039	95.457886
238.164551	100.187622
265.13205	170.117416
282.155701	84.612846
331.090057	515.109436
398.20575	97.365562
400.147217	131.506439
419.105103	152.348602
440.225037	186.266479
520.165833	558.556396
523.209351	121.207436
525.27655	111.591728
568.288513	63.728916
575.192139	116.5159
589.22522	194.764969
601.180481	73.508156
616.229614	162.749176
618.217529	155.662949
618.237854	61.316998
634.243774	10391.602539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226274
PEPMASS=431.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
INCHIAUX=IHEHEFLXQFOQJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226274
SCANS=14791
42.032455	103.955101
44.01231	281.071289
44.047157	344.909821
55.016293	92.035843
55.053013	1140.437622
70.065079	460.466339
81.033669	103.197319
83.070076	105.488777
91.054382	203.547073
98.059692	18557.585938
98.071541	165.179214
98.999336	24.197321
108.080215	86.52462
110.059921	169.53801
110.097107	289.191528
138.127594	392.394165
249.139572	259.215057
263.155792	124.833801
317.164185	536.823975
346.193359	1046.184204
386.263153	375.251038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226275
PEPMASS=438.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E7974 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O
INCHI=InChI=1S/C24H43N3O4/c1-15(2)19(14-17(5)23(30)31)26(9)22(29)20(24(6,7)8)25-21(28)18-12-10-11-13-27(18)16(3)4/h14-16,18-20H,10-13H2,1-9H3,(H,25,28)(H,30,31)
INCHIAUX=FWYMMXUDTATKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226275
SCANS=14792
41.035999	21.745457
42.775532	21.535219
43.051544	46.160633
55.05278	36.744732
56.047958	556.63446
57.068451	50.551193
67.053719	63.597618
82.065254	26.041685
84.080444	9502.592773
84.085007	69.373932
84.090134	98.561539
84.094543	26.941837
84.545837	14.0273
84.646339	10.583676
84.709984	13.366294
85.063927	126.367844
85.077583	31.20768
86.067436	16.643763
95.08519	201.351852
96.089638	32.787262
99.04631	25.598845
114.091553	45.188171
124.086418	31.445635
126.060707	15.180116
126.092415	23.885115
126.103958	28.794437
126.110779	43.325451
126.127907	47068.640625
126.136398	17.293451
126.141121	366.46698
126.144913	10.128427
126.45359	12.718829
126.75721	18.28092
126.774612	11.405934
126.833397	11.624562
126.885201	13.04386
126.928108	22.128517
127.006538	26.816507
127.066872	21.917006
127.123955	50.956352
127.155136	12.662623
127.277557	11.122568
128.9888	14.166398
141.091614	104.968155
172.132935	173.532776
197.165878	55.998199
225.16095	21.224859
239.211517	1954.566528
256.204224	27.230167
267.206879	416.209259
267.22699	11.62522
268.212738	34.854725
298.239624	11.198312
298.248047	321.806244
298.254303	42.802094
438.332794	989.263428
438.352722	18.099974
439.324341	39.470654
439.33136	18.276096
439.342896	32.333908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226276
PEPMASS=556.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1134156-31-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1
INCHI=InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)
INCHIAUX=ZXGGCBQORXDVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226276
SCANS=14793
99.07914	89.0
116.049072	218.0
123.044411	67.0
150.065948	475.0
151.375244	58.0
158.979538	108.0
160.973297	176.0
173.098404	111.0
309.03952	227.384613
309.0495	157.615387
309.059479	84.0
311.038879	1110.236938
351.056915	74.0
383.111938	151.0
1215.723999	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226277
PEPMASS=552.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-159020 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2
INCHI=InChI=1S/C32H25NO8/c1-36-26-13-22-23(14-29(26)37-16-19-5-3-2-4-6-19)33(15-20-7-9-24-27(11-20)40-17-38-24)31(32(34)35)30(22)21-8-10-25-28(12-21)41-18-39-25/h2-14H,15-18H2,1H3,(H,34,35)
INCHIAUX=BOQQYCYLUTYLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226277
SCANS=14794
65.037186	123.230484
77.037857	1964.331299
79.053284	1732.584351
91.054024	1175.961914
105.033257	1000.939514
107.083382	102.275673
108.052719	61.345978
134.941681	11.449733
134.96933	26.613688
135.022018	133.112762
135.029419	139.381851
135.044037	94481.8125
135.058029	777.471558
135.14711	44.909771
135.38269	27.723602
135.450363	16.540892
135.631165	26.51903
135.708344	19.97677
135.805344	12.059334
135.857437	16.151371
135.925308	35.055786
135.944595	26.179842
136.127655	14.249381
136.812378	25.588081
149.023605	117.820602
224.070511	129.561829
236.069778	109.691772
264.067383	81.333115
265.073517	172.334122
282.075867	89.767189
294.074127	423.864288
294.081299	127.45108
295.083313	566.11145
321.064423	180.042755
322.069092	182.243118
338.066528	62.617332
339.070618	308.482941
354.11969	33.997574
358.14447	135.199005
370.110382	98.980324
381.093231	70.734047
386.138855	362.036499
430.128479	462.41098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226279
PEPMASS=324.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOE961 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-12-11(18)3-15-13(14)17-12/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=CEVNGKJFJQJDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226279
SCANS=14796
43.01543	10623.745117
43.022385	131.181168
43.026421	49.596279
43.462784	13.585646
45.030991	215.732925
52.016289	55.865391
57.032028	3088.543213
57.037361	117.367241
61.027046	618.310486
67.029198	166.453583
75.043556	52.114342
79.02684	220.697906
80.947891	36.516083
82.04007	76.450813
87.04425	246.309479
92.023979	40.267429
94.039474	1463.76123
99.04335	521.95636
103.039566	59.786205
104.02478	101.524536
106.03907	128.568115
109.050804	1113.722412
117.054764	1270.425781
119.035225	591.071228
121.050964	974.353271
136.061783	11108.239258
136.077911	226.027145
137.044937	223.559525
137.059021	127.131104
147.064789	452.489594
148.06218	5592.269043
148.072937	66.175331
148.081467	37.775543
149.060379	96.244118
159.065582	2340.101807
189.07605	37.197479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226280
PEPMASS=370.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226280
SCANS=14797
44.047302	3735.490234
56.048195	1281.83606
68.049568	78.301453
72.04348	3023.633545
73.07502	58.632786
77.037285	775.817566
79.054245	429.635773
82.064934	567.584534
95.048416	125.43766
96.94426	45.70623
107.03875	118.96328
107.049355	62529.414062
107.061409	997.988953
107.277992	29.01836
107.349976	75.955597
107.356308	57.03672
107.820847	36.488899
107.875137	26.055082
107.959114	41.110165
120.044235	840.281677
121.06369	311.813385
130.040176	152.92955
132.04483	144.051239
134.059387	139.051239
158.059311	227.970963
177.078125	233.322815
178.022552	32.930397
178.067184	60.849274
178.086502	52504.875
178.103729	468.277557
178.474884	32.224171
178.933777	11.433817
179.165863	39.323654
179.853958	39.393257
193.096344	781.909058
219.112717	2121.645508
353.148926	2838.023682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226281
PEPMASS=392.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226281
SCANS=14798
76.63472	11.0
107.05175	91.0
115.076561	97.0
178.086914	47.0
207.112457	133.0
207.130539	39.0
273.123199	191.0
392.160004	716.486389
394.951447	48.0
396.657501	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226282
PEPMASS=371.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
INCHIAUX=NYISTOZKVCMVEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226282
SCANS=14799
55.055111	125.0
67.052055	114.0
74.932449	105.0
79.054207	118.0
105.069786	1094.0
105.149231	31.0
105.582909	27.0
117.073257	102.0
147.098648	23.0
188.142349	191.0
224.108139	93.0
371.213501	105.0
371.228638	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226283
PEPMASS=370.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piboserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226283
SCANS=14800
44.047405	51.896206
57.069115	85.770729
63.022545	54.985786
67.052513	34.50507
69.069229	140.795868
89.037964	267.872955
98.096413	853.078247
100.111748	173.321716
107.049599	20.308001
112.111168	246.187592
116.049438	3862.968262
116.056496	21.747271
118.065956	123.164116
128.049774	159.460648
131.037064	57.29855
132.043839	39.580051
132.080948	39.087826
141.103256	210.04512
144.044235	3828.408936
144.052017	45.341911
144.080475	453.885498
154.062714	51.883698
154.159409	1216.601562
155.160019	37.220013
159.031723	251.926697
160.038116	145.662292
161.04039	64.41729
171.927078	44.420437
171.967102	18.374617
172.039703	43216.703125
172.055695	481.517273
172.077759	40.713509
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201.00412	12.632881
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201.245483	11.573835
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201.906631	12.227593
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202.002213	10.134349
202.055069	19.639589
202.423523	19.684507
370.249878	210.155975
371.25531	87.208275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226284
PEPMASS=417.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226284
SCANS=14801
28.439835	39.788124
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217.109116	410.622772
262.058929	56.765945
263.056458	32.614792
263.061249	42.812778
270.112061	253.894012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226285
PEPMASS=574.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
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INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226285
SCANS=14802
222.133408	47.814972
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556.37323	179.75766
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574.382202	3771.019287
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575.371399	43.908321
575.442505	30.481586
576.39563	27.830441
577.953918	12.297332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226286
PEPMASS=552.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)
INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226286
SCANS=14803
39.020432	188.45459
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552.398254	333.720917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226287
PEPMASS=301.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clobazam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
INCHIAUX=CXOXHMZGEKVPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226287
SCANS=14804
51.021191	118.655182
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259.063324	6542.189453
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301.072571	127.371834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226288
PEPMASS=367.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DN-108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1
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INCHIAUX=FTRMOJIRMFXZJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226288
SCANS=14805
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296.10965	97.374603
339.116058	736.139343
367.111298	526.104065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226289
PEPMASS=553.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL628947 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1
INCHI=InChI=1S/C33H48N2O3S/c1-5-6-20-35(21-18-26-13-8-7-9-14-26)24-27-16-17-29(30(23-27)28-15-11-10-12-25(28)2)32(36)34-31(19-22-39-4)33(37)38-3/h10-12,15-17,23,26,31H,5-9,13-14,18-22,24H2,1-4H3,(H,34,36)
INCHIAUX=WVYVZOCIZFCHKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226289
SCANS=14806
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304.133179	1612.170654
309.137115	287.188202
310.127716	470.156158
310.140442	96.248535
311.127899	111.260193
322.145355	615.277588
324.159088	993.323059
337.113556	6302.563477
337.129578	89.433174
339.131653	96.050484
342.153015	573.572876
343.15802	165.11586
352.135864	1682.547607
370.147675	3809.466553
493.323761	95.188835
553.262695	100.77977
553.325745	237.018829
553.347351	45838.980469
553.375061	669.821899
553.552307	252.26445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226290
PEPMASS=484.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC
INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226290
SCANS=14807
65.037842	2281.876953
67.052444	165.608475
77.037094	605.839539
81.057533	296.73111
91.054047	168318.84375
91.065445	6342.135742
91.33078	522.617798
91.651672	34.31604
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91.815643	25.61322
92.045883	26.632082
93.069466	9547.293945
107.049782	274.52356
108.067741	517.749939
108.080498	150.061325
109.065216	2636.13623
118.06572	702.855286
119.060631	1635.612671
121.064651	42198.886719
121.077049	466.438629
123.054825	3498.802002
123.090027	487.867859
135.05484	386.834839
135.092056	591.896118
136.06337	16074.118164
136.720016	43.254715
137.059189	628.526367
137.083847	3385.144775
138.060776	235.521622
146.06041	888.476318
148.07518	788.396118
149.071365	3295.531738
149.106384	141.35376
151.085648	1059.749878
151.095856	73.410385
152.093842	2601.544434
163.050674	1115.814941
163.087036	4241.822754
163.110519	102.82547
164.094742	6734.750977
176.069351	91.82547
177.079407	175.627335
178.08902	196.27829
192.089615	4901.039062
196.10054	179.325455
211.112244	488.548553
213.10379	262.10376
225.139221	285.800507
226.108002	142.943375
227.154297	374.820709
239.048065	164.146225
241.135681	323.231079
242.139191	432.9245
243.149277	163.92923
253.135666	99.033012
255.148575	7376.178223
271.143738	702.325439
283.143616	3959.065674
289.096252	61.698112
329.173676	59.537739
347.106232	7475.995605
348.131561	25.599066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226291
PEPMASS=506.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC
INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226291
SCANS=14808
43.015938	88.676102
144.054352	205.470505
159.064041	42.57428
159.088715	58.838127
170.058228	125.965759
172.072098	59.040783
173.068329	1452.244629
186.053146	113.299248
187.084595	7691.420898
188.082474	129.632797
200.069199	231.719559
216.064636	145.241058
264.123291	729.947144
282.136292	46.377163
293.148712	218.54567
322.115082	470.774353
333.145813	40.854572
351.155518	4121.416016
352.152802	158.860184
442.211029	200.646561
505.320557	78.266609
506.171967	582.219849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226292
PEPMASS=634.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=126053-71-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CSSC(C)(C)C(C(N)=O)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)N(C)C1=O
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INCHIAUX=MWLMZCNGBAIZSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226292
SCANS=14809
44.050194	183.715973
59.048008	308.666931
68.048637	75.613976
70.065155	3361.293945
70.07299	118.164093
72.080742	356.268616
73.063171	108.748833
84.080841	1129.592285
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87.078896	1275.871216
95.060936	398.278595
100.075165	75.522301
100.087502	525.524658
102.089134	133.265442
107.995056	314.145599
109.989136	110.855682
111.091499	134.455566
112.038353	225.330872
112.086922	1901.917236
112.095978	80.083832
114.102783	397.004364
126.102791	2358.450684
127.047096	126.649345
127.084633	194.514664
129.102386	1250.702637
135.988266	181.45993
141.116394	92.868629
143.082779	64.489685
143.129486	572.593689
147.058487	113.358635
150.004608	256.333466
154.0979	1453.827637
169.097717	67.049843
171.125809	162.630997
181.096375	100.81736
183.12764	56.12611
221.135513	84.585785
238.165329	219.957748
265.131104	260.978058
282.158173	169.739807
326.146423	364.223907
331.089233	495.790375
348.115051	142.038422
397.221344	507.663666
398.20517	72.939217
400.149567	206.525467
414.250122	233.60405
419.103302	255.137726
423.195923	50.631195
440.225342	570.821411
472.195831	134.492508
520.165344	980.451538
523.205139	112.451965
568.284363	117.953903
575.193665	111.050873
590.216675	104.462959
592.22583	60.875267
600.187683	84.296967
616.233276	375.307465
617.219543	698.77948
619.2146	29.954527
634.244507	12445.729492
636.276917	55.913189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226293
PEPMASS=431.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piritramide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
INCHIAUX=IHEHEFLXQFOQJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226293
SCANS=14810
34.017899	162.0
34.02523	38.0
44.050083	279.0
55.0541	1596.0
73.357986	95.0
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91.055222	205.0
98.04599	95.0
98.059868	7680.0
98.074936	178.0
98.81263	47.0
98.846977	21.0
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138.120041	138.0
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150.12645	350.0
249.138458	167.0
302.169495	113.0
317.153778	104.0
318.312805	24.0
335.022797	93.0
346.176208	107.0
346.18924	753.0
386.246826	53.0
387.266113	51.0
431.272797	204.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226294
PEPMASS=438.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=E7974 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)C(=O)O
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INCHIAUX=FWYMMXUDTATKLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226294
SCANS=14811
43.017963	10.598356
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55.053642	62.889881
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67.053886	165.066833
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84.831505	10.469886
85.064507	127.073181
85.077499	39.247608
86.097816	125.167213
95.086113	143.944946
96.089073	34.896412
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123.081573	70.417664
126.071877	24.598747
126.095421	52.54863
126.101456	14.991506
126.111794	73.855644
126.117752	45.569836
126.12767	45215.402344
126.136192	42.186378
126.140793	382.466766
126.149025	12.338791
126.453667	17.707077
126.713081	12.940327
126.770737	14.377586
126.883408	16.423759
126.903976	13.432372
126.925003	21.478523
127.005844	15.142028
127.076813	18.419159
127.123871	149.700531
127.137405	29.177694
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172.132828	114.858063
197.164902	190.731476
206.190079	23.83259
225.159851	28.5919
239.212189	1906.86853
239.224197	20.519653
240.224655	14.007349
256.201263	36.400959
267.199188	35.65086
267.20697	374.597046
267.212982	37.027817
267.224213	10.408171
298.238129	26.611095
298.244171	17.429106
298.250519	529.869385
438.332062	863.977112
438.350647	12.757264
438.361786	13.645738
439.339844	190.419708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226295
PEPMASS=556.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1134156-31-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(COCC2OC(n3c(NCc4cc(Cl)c(Cl)cc4)nc4c(N)ncnc43)C(O)C2O)cc1
INCHI=InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)
INCHIAUX=ZXGGCBQORXDVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226295
SCANS=14812
43.029995	36.082165
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69.032753	34.659031
89.038185	75.616653
116.049347	1411.546631
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123.053993	299.389435
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556.125061	91.581505
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557.136047	22.415087
558.123657	70.020164
558.130249	52.941708
560.12616	18.785583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226296
PEPMASS=464.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tafenoquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
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INCHIAUX=LBHLFPGPEGDCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226296
SCANS=14813
39.023121	237.708099
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379.127411	5689.736816
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447.134003	51.64616
447.189728	4455.071777
447.217499	102.344551
447.258545	109.060341
448.591492	40.663609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226297
PEPMASS=553.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL628947 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCC1CCCCC1)Cc1cc(-c2ccccc2C)c(C(=O)NC(CCSC)C(=O)OC)cc1
INCHI=InChI=1S/C33H48N2O3S/c1-5-6-20-35(21-18-26-13-8-7-9-14-26)24-27-16-17-29(30(23-27)28-15-11-10-12-25(28)2)32(36)34-31(19-22-39-4)33(37)38-3/h10-12,15-17,23,26,31H,5-9,13-14,18-22,24H2,1-4H3,(H,34,36)
INCHIAUX=WVYVZOCIZFCHKN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226297
SCANS=14814
44.049957	4535.239746
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290.118652	885.628357
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304.134552	3186.881104
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334.217377	299.362305
337.114197	13135.133789
339.112183	294.171112
342.15271	1157.13501
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352.137573	4026.305908
370.148224	6493.388184
390.281158	267.129089
553.301575	287.226624
553.347961	104769.890625
553.37677	3504.92041
553.551514	1107.271973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226298
PEPMASS=552.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD-159020 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCc2ccccc2)cc2c(c1)c(-c1cc3c(cc1)OCO3)c(C(=O)O)n2Cc1cc2c(cc1)OCO2
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INCHIAUX=BOQQYCYLUTYLGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226298
SCANS=14815
77.03833	691.193481
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219.102264	31.836548
248.067886	81.191483
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315.119141	57.304932
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326.113159	82.33432
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386.139618	112.997726
387.141266	55.211002
430.130798	103.29834
444.099213	57.184216
553.348083	73.607376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226299
PEPMASS=324.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HOE961 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(COC(C)=O)OCn1cnc2nc(N)ncc21
INCHI=InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)23-7-18-6-16-12-11(18)3-15-13(14)17-12/h3,6,10H,4-5,7H2,1-2H3,(H2,14,15,17)
INCHIAUX=CEVNGKJFJQJDMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226299
SCANS=14816
43.018017	8915.041016
43.02729	56.461685
55.05471	61.673771
57.033592	2410.789307
61.028049	452.562561
67.028976	174.691956
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119.034515	505.696686
121.051407	751.177734
131.036499	46.852592
136.061584	10632.921875
136.07515	49.247765
136.562012	35.076103
137.046814	92.628159
147.066208	242.979614
148.061935	4120.278809
159.064926	1963.976929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226300
PEPMASS=370.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226300
SCANS=14817
20.831495	101.0
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159.061478	81.0
159.091202	103.0
164.070206	78.0
166.681747	74.0
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170.423386	95.0
171.094498	82.0
175.086349	469.251465
176.073059	97.0
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177.10611	117.0
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178.02507	91.0
178.086441	65023.105469
178.095581	273.89502
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193.097595	1065.0
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200.054749	73.0
201.100189	220.0
219.112869	2434.579346
220.127701	105.0
236.137772	148.0
247.125824	109.0
309.121826	96.0
353.135498	228.0
353.149567	3409.732178
353.159241	530.267944
370.163177	98.0
370.176727	168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226301
PEPMASS=408.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226301
SCANS=14818
38.96389	427.0
52.964466	11.0
98.101982	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226302
PEPMASS=392.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epanolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1OCC(O)CNCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
INCHIAUX=YARKMNAWFIMDKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226302
SCANS=14819
100.07518	192.905472
178.08493	559.407837
229.09761	88.440147
258.120789	107.181694
273.118561	134.290741
392.157867	5435.636719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226303
PEPMASS=371.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ocfentanil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
INCHI=InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
INCHIAUX=NYISTOZKVCMVEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226303
SCANS=14820
39.023384	124.021217
42.03371	92.392715
45.033287	325.059692
51.02256	62.921352
55.054569	1140.549438
56.049389	448.23288
67.053963	236.675186
69.057449	74.552017
69.070587	576.490479
77.038483	2568.342529
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103.053986	2450.803711
104.978363	47.199261
105.021896	107.667839
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124.054886	425.326385
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194.0979	75.666039
250.124252	120.933067
371.214172	2247.062012
372.206909	81.11953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226305
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piboserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1CCC(CNC(=O)c2c3OCCCn3c3ccccc23)CC1
INCHI=InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
INCHIAUX=KVCSJPATKXABRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226305
SCANS=14822
56.049942	47.806736
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70.065071	55.309555
89.038193	186.552231
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173.048981	164.564178
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174.090073	150.845291
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197.164597	3783.726807
197.181625	126.323647
200.041	66.44825
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200.481171	48.562119
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200.76889	49.392277
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201.971985	26.446877
202.314972	42.318134
202.688217	14.072819
370.251678	86.275345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226306
PEPMASS=417.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-74316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2cc(OC3CCNCC3)c3occc3c2)cc(C)cc1
INCHI=InChI=1S/C21H24N2O5S/c1-14-3-4-19(26-2)18(11-14)23-29(24,25)17-12-15-7-10-27-21(15)20(13-17)28-16-5-8-22-9-6-16/h3-4,7,10-13,16,22-23H,5-6,8-9H2,1-2H3
INCHIAUX=UPQJYTNALAIZCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226306
SCANS=14823
39.022789	111.084572
42.033779	605.459229
55.054596	3709.135498
55.061241	123.234749
56.049511	4981.82373
56.056263	193.117462
57.072227	113.273285
67.054276	891.054871
69.056946	214.985107
70.063797	51.089153
77.037491	107.047081
79.054558	59.621658
82.065353	453.51123
84.080666	10977.388672
84.778099	21.166859
93.057205	183.016327
94.064636	3749.350342
107.073463	47.118023
108.081436	119.255135
118.065643	83.101624
121.028862	60.877132
121.963928	42.72599
121.977539	47.183346
122.015968	44.820286
122.059875	48042.355469
122.073013	478.676117
122.380913	21.851147
122.589912	17.305735
122.655342	10.175081
122.66626	26.778553
122.951706	21.404585
137.015259	14.51207
137.068527	47.238102
137.083191	47433.9375
137.096878	222.119965
137.84227	32.422756
138.002975	23.473492
138.08017	160.238342
138.10231	73.062317
138.119537	38.342148
139.02919	13.620339
148.039505	132.878281
174.051834	20.41349
217.109589	387.781036
219.011139	65.402565
262.052399	76.300072
270.114105	118.154823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226307
PEPMASS=552.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)
INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226307
SCANS=14824
41.038898	165.751846
43.054405	254.415756
45.033775	1616.365723
55.017811	138.478165
55.054459	433.490692
56.050087	122.942261
67.054077	119.987167
69.033684	136.398514
69.069931	973.965637
70.065033	422.0578
71.049461	894.43866
72.08062	1654.735474
73.064896	4361.050293
73.071152	177.591858
75.043449	115.229546
79.054123	333.959808
81.068611	181.039093
83.04895	177.660309
83.085999	422.15625
84.080322	123.571342
88.074608	119.922394
91.053886	260.75
93.06971	290.604401
95.085075	182.315399
96.080528	255.990341
97.06501	2125.17041
98.059868	142.113953
98.096848	314.547272
100.075523	10691.189453
101.059059	489.927979
107.048843	652.145508
107.086014	324.986816
109.064705	348.061798
109.101601	298.114716
110.096954	113.514084
112.112099	130.002243
117.069351	340.753204
117.10199	5714.585449
119.049889	136.741882
119.085152	344.112854
121.065186	292.342316
121.100571	297.94754
122.035149	114.918808
123.080963	94.734329
124.111542	220.480148
126.091026	680.433044
135.04483	807.666992
135.08046	211.846954
137.059647	3236.505371
137.066238	194.942337
137.074661	106.763344
138.126862	545.578491
140.106598	1397.261353
144.102921	254.000641
145.065811	63.462875
147.080856	295.437805
149.096298	393.277557
151.075455	1636.589355
152.142242	97.597725
154.122711	1051.193115
163.075302	1754.930298
166.121521	219.121475
168.138519	200.647736
171.079834	123.164948
175.075745	201.28389
177.090836	1874.266357
177.100357	121.219086
179.106461	786.510193
180.137405	96.371941
185.095718	104.609398
187.074173	214.909164
189.091766	226.712097
196.134506	350.794647
201.091293	56.726986
203.10463	443.033081
205.122345	299.119873
208.169983	1043.746338
209.117355	6755.492188
211.113037	102.090477
215.107285	198.238525
217.123306	110.336891
219.136826	112.877151
222.185455	2773.196045
223.191376	217.642838
226.143402	89.57621
227.107285	108.392693
229.12178	190.399994
233.153961	372.172272
234.149521	525.450378
236.164795	263.436462
243.137634	236.802795
245.153351	459.177185
254.165009	56.399334
257.153351	302.037994
259.134155	183.531082
259.170441	308.726929
261.184296	159.911682
269.154266	197.190475
271.168793	127.950325
273.146332	130.390671
275.165375	107.814194
285.18457	1021.68457
291.195221	275.979675
295.169037	106.062737
299.165039	131.278397
301.178589	140.447983
301.215637	80.997871
309.185425	149.67131
313.179108	183.051041
315.190155	102.242813
317.211029	1141.315796
322.237396	129.089355
327.195038	270.304688
328.225891	346.751648
329.214691	132.076874
331.191162	242.89772
334.237335	857.406494
335.23114	100.218277
341.2117	156.56778
341.247131	239.166702
345.206116	539.343628
346.237183	1014.146484
347.223999	124.658188
351.22937	152.589508
358.235992	460.389343
359.223511	121.279976
369.243713	251.37262
373.273376	799.587463
383.261017	309.932281
386.269623	389.638763
387.254456	535.709839
390.305817	59.86412
398.266144	333.489227
401.267517	1309.990234
404.277618	145.927887
418.295319	7274.126953
418.3172	76.902275
419.279388	1707.562988
428.280243	133.868454
430.296539	252.691116
436.306488	4967.130859
468.308594	104.031303
472.338867	228.120667
500.338806	1387.753662
517.363647	1142.483154
518.349915	196.495377
534.388489	1427.889526
535.375244	147.74556
535.397705	191.146317
552.401794	254.263626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226308
PEPMASS=574.384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)
INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226308
SCANS=14825
107.084839	49.823879
207.111328	91.781723
222.131577	62.932343
440.272552	24.814955
458.275452	46.339851
458.289642	128.588272
486.293823	61.388397
501.315674	19.784262
502.307007	22.908955
556.373108	743.29303
557.354431	99.337547
557.363708	127.303192
557.371826	11.275867
574.21698	36.644474
574.237976	26.058744
574.287842	62.125725
574.382751	12433.388672
574.410461	125.322243
574.43042	21.171947
577.376099	20.990795
578.335449	25.24654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226309
PEPMASS=301.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clobazam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CC(=O)N(c2ccccc2)c2c1ccc(Cl)c2
INCHI=InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
INCHIAUX=CXOXHMZGEKVPMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226309
SCANS=14826
68.99826	132.158112
77.038437	844.635132
91.054153	91.812065
93.058334	74.962044
104.049255	72.597176
105.033257	1463.812744
105.044662	163.734436
117.043648	105.948242
140.027802	52.810703
153.021301	947.335449
167.073303	78.985588
181.015717	166.183685
181.021545	34.598804
182.084732	149.905365
195.08551	92.877594
209.070129	14.666829
214.036484	31.985823
218.062424	111.058289
223.091095	98.517082
224.095718	1110.729126
233.083664	143.646408
244.043732	65.668266
259.012451	32.77047
259.063141	10363.185547
259.077362	63.279266
259.088013	18.148029
260.204895	17.781843
301.073212	110.127983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226310
PEPMASS=367.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DN-108 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NC(=O)C(Cc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)S1
INCHI=InChI=1S/C20H18N2O3S/c23-17-16(26-19(25)22-17)12-13-6-8-15(9-7-13)21-18(24)20(10-11-20)14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,24)(H,22,23,25)
INCHIAUX=FTRMOJIRMFXZJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226310
SCANS=14827
58.996517	92.628494
91.054062	1946.053101
92.06517	87.53833
104.049187	436.035858
105.068871	446.26767
107.048149	196.652802
115.053825	2364.845215
117.069969	10331.920898
117.084297	122.638977
118.063469	289.304932
132.04451	1507.964111
144.044434	400.224915
144.08017	108.670181
145.063644	573.628967
150.036316	162.096878
160.022217	173.338654
172.074799	364.880402
178.032608	590.199951
203.08699	83.008186
207.107254	69.111382
221.084915	196.474701
222.127975	636.774841
250.122482	2243.675537
262.124634	100.442223
339.115417	780.142639
367.113251	133.415344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226311
PEPMASS=484.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC
INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226311
SCANS=14828
54.03397	76.590286
65.038902	1037.88562
77.038849	733.890015
81.046013	79.361595
81.909271	45.807285
82.053673	128.771088
90.928459	147.95166
91.054482	146540.453125
91.065811	4780.678223
91.337151	368.552948
91.446083	17.518103
91.744827	71.195976
91.865944	15.12053
91.893852	23.831347
91.95826	70.409492
92.003105	15.951878
92.334831	47.638634
92.36351	18.783224
92.377312	21.903755
93.069885	7220.9375
105.07341	103.349449
107.048912	207.686752
107.073837	100.132675
108.057838	99.373512
109.064796	2638.777588
109.078499	107.108391
118.040825	145.288956
118.065041	488.082977
119.047844	273.372833
119.060646	1550.732544
121.06485	38628.546875
121.077377	496.203735
122.083252	182.951431
123.055862	1567.837158
123.091881	736.251404
134.059891	405.264679
135.055649	424.939056
135.09198	601.311707
136.062805	16402.458984
136.076141	705.765442
137.083344	3241.453369
139.089966	89.566452
146.060242	897.299072
149.071655	1461.888916
151.086365	1249.832764
152.094025	3133.662109
161.060898	77.710815
163.049194	875.720032
163.056931	176.577927
163.087021	3339.156494
164.094757	6135.452637
164.108109	188.98764
165.114975	108.181305
178.086868	226.360916
180.091827	71.518105
181.10228	136.060043
191.083069	225.360703
192.089905	3921.965332
193.099106	432.952057
199.054642	114.554306
211.111099	400.63797
212.095459	54.735104
225.138367	218.903076
227.153992	493.794037
239.048248	132.059799
242.142151	1034.894043
253.13002	44.253204
255.149246	5305.450684
256.163391	196.965378
270.13089	35.445919
271.144043	839.998413
283.143127	3477.390869
289.09668	101.903534
329.174225	245.445694
347.105865	7745.649414
347.124329	80.710815
348.773743	59.795143
349.102081	254.22493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226312
PEPMASS=506.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162940 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccccc1OC
INCHI=InChI=1S/C25H29N3O5S/c1-3-9-21-14-15-22(27-34(31,32)18-19-10-5-4-6-11-19)25(30)28(21)17-24(29)26-16-20-12-7-8-13-23(20)33-2/h4-8,10-15,27H,3,9,16-18H2,1-2H3,(H,26,29)
INCHIAUX=DOOHZZJXWFXCPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226312
SCANS=14829
80.012024	76.474731
135.116776	23.76296
145.036606	235.705261
173.069016	1054.137939
174.076477	1458.06543
186.054291	165.930344
186.077194	69.990372
187.084427	10139.722656
188.091919	74.600113
201.077118	453.042603
216.057983	153.382019
216.066238	150.506058
230.091156	108.974869
264.124176	656.759949
293.152222	513.119141
320.13681	145.203583
322.11618	728.723206
351.142548	190.077393
351.155029	5494.945801
417.300262	65.713776
442.214905	106.313248
506.173065	562.4021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226313
PEPMASS=577.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OLEANDRIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O
INCHI=InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3
INCHIAUX=JLPDBLFIVFSOCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226313
SCANS=14830
43.017666	59.909115
60.054977	14.631754
82.943512	41.359627
91.053398	15.552047
95.08432	129.975296
99.044617	41.348969
109.10228	30.060013
123.042015	35.070759
123.081017	43.508869
135.081879	41.311523
137.094849	29.160265
139.075333	36.077404
165.091751	40.370983
179.106506	36.861534
250.111572	18.808544
277.177094	48.631046
293.208282	26.600595
321.239349	11.937601
369.217987	34.338284
393.21524	18.534664
405.22168	42.452454
465.281647	21.698292
504.333923	17.039808
517.314453	23.535017
517.345337	21.637367
519.362061	22.460089
575.352539	24.655682
577.3255	78.602654
577.360901	32.134853
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226314
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226314
SCANS=14831
42.033855	58.080147
56.049595	329.08429
56.054226	49.592575
58.066166	87.547043
67.598045	32.76524
70.064949	691.510437
70.069283	47.035465
73.066208	30.277395
76.03968	279.361267
80.049164	20.900581
82.05307	59.999252
82.06572	65.714096
83.060951	174.840576
84.079964	54.31282
85.075684	18.649605
91.053848	57.332264
94.065765	64.312508
96.081108	31.511423
97.076035	2134.834229
97.084518	41.676422
98.060059	49.453896
98.070953	37.197594
98.083931	3253.859375
98.092613	93.597382
98.826286	16.662838
99.092072	346.328552
99.098656	29.17104
102.055237	55.501308
103.041519	52.721581
106.065628	52.891075
111.091415	413.695312
112.099937	302.975311
113.127777	18.696781
120.081078	74.009666
124.099663	1030.682495
124.106117	26.517645
124.116554	11.426832
127.087601	28.785337
129.04335	27.375393
130.051025	32.614933
130.085083	161.616562
131.06015	327.257996
137.108002	174.281845
141.063934	20.521059
142.05162	27.514521
142.073364	81.956161
142.08696	183.588013
145.076035	570.817566
155.121506	57.918224
157.077393	192.156204
157.098953	62.493633
157.133621	48.100376
170.105057	295.606079
171.091797	45.695297
174.06543	263.903015
174.073059	29.794373
183.114029	60.505344
185.12886	508.736389
185.155243	26.745718
197.129013	97.166344
199.144272	142.674911
202.097198	38.103634
206.090668	127.319504
211.144867	232.564468
228.100555	14.954779
234.123489	17.959995
299.14978	928.570312
301.164642	53.714211
329.189575	24.317677
329.199341	109.784248
342.156586	848.976257
343.21347	105.121101
345.15567	250.689346
372.203644	135.625626
373.159454	29.719786
373.187225	5649.390625
373.214874	62.849297
374.178802	51.396072
375.576935	15.978945
375.90564	12.729055
387.203156	486.912506
387.221771	53.849693
388.16095	42.277473
416.194031	3855.299561
416.228027	29.301567
417.18103	57.613018
448.219727	612.177795
448.237427	33.597061
449.211975	17.345497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226316
PEPMASS=348.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1
INCHI=InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
INCHIAUX=FEVBKJITJDHASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226316
SCANS=14833
39.02449	117.0
56.333294	112.0
64.01841	158.0
68.99501	956.0
82.479004	124.0
91.009239	238.0
91.029869	101.0
94.027153	115.0
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96.023582	112.0
102.032394	113.0
102.045082	115.0
111.015671	108.0
113.037651	244.0
114.044548	151.0
114.051262	120.0
115.054863	1120.217896
123.020134	109.0
123.035812	104.0
125.038193	1048.0
129.056549	236.0
129.062439	117.0
130.04071	191.0
130.065353	231.0
131.045197	149.0
133.024948	113.0
133.045593	1302.0
134.045731	250.0
139.058823	104.0
139.993835	112.0
140.038437	107.0
140.049255	14074.0
140.067734	102.0
141.045807	361.788239
143.037384	133.0
145.045547	341.280487
147.044998	146.0
151.035446	122.0
152.040497	193.0
152.049622	9300.0
153.043686	205.0
155.060791	967.0
155.850464	130.0
156.067932	1900.137451
156.641647	98.0
157.042923	155.0
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159.035156	114.0
159.054962	107.0
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160.056808	318.0
163.039124	104.0
164.049408	110.0
166.047455	129.516296
166.052551	266.483704
167.059723	4131.800293
167.086792	103.0
168.054718	353.627991
169.053879	448.0
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170.061737	255.0
171.045105	158.0
177.042923	362.0
177.536133	126.0
178.049667	164.0
180.055481	1776.0
180.064163	506.0
181.050232	124.0
183.051743	180.0
184.062653	1038.787354
187.035156	193.0
188.037491	110.0
190.769562	108.0
193.058487	121.0
193.065033	256.0
194.043777	124.0
195.056946	193.0
195.067001	99.0
199.036774	4651.765137
201.063599	124.0
212.028152	224.0
215.057709	107.0
223.060913	118.0
226.047943	3441.297852
230.041595	123.0
238.047531	2164.420166
251.066772	489.964539
253.057434	1562.0
263.042419	140.0
264.048737	97.0
270.049561	240.314667
270.05661	172.685333
279.056091	496.975372
280.062225	162.0
280.068726	187.0
300.042725	99.0
303.368225	182.0
320.053162	159.0
321.057281	150.0
328.050201	2584.0
329.050323	164.345963
329.06601	97.0
333.889954	140.0
346.056427	209.0
347.939545	154.0
347.947449	115.0
348.014221	141.0
348.025269	179.0
348.057465	113670.0
348.079498	4286.0
348.610931	261.0
349.730804	102.0
350.058594	1100.832642
593.804749	105.0
614.682922	115.0
629.265869	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226317
PEPMASS=325.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N'-Diacetyl-L-cystine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O
INCHI=InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226317
SCANS=14834
68.049652	482.137665
74.006226	517.590881
74.023537	314.087158
74.991562	171.469727
76.020996	220.251694
86.005455	75.738258
86.990517	94.979904
92.015663	256.327057
102.985107	79.036926
104.999878	168.063797
116.016815	1230.482178
120.995422	409.818542
122.027412	473.521729
162.022476	1875.039795
164.037476	324.093933
178.000107	91.486565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226318
PEPMASS=301.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10574370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSC(=NCCCOc1c2ccncc2ccc1)NC#N
INCHI=InChI=1S/C15H16N4OS/c1-21-15(19-11-16)18-7-3-9-20-14-5-2-4-12-10-17-8-6-13(12)14/h2,4-6,8,10H,3,7,9H2,1H3,(H,18,19)
INCHIAUX=JUWJOIHRWOJXAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226318
SCANS=14835
39.023365	294.213226
41.039032	216.35968
43.029514	104.303307
44.981163	74.841301
46.994774	127.330879
55.028984	3040.55127
56.049469	733.178284
57.044731	506.201599
61.010757	5674.832031
65.038445	228.440567
67.030037	122.896446
68.024612	1757.707764
71.993317	186.049637
74.005867	3321.293457
74.011627	96.344978
77.03875	296.675232
80.024849	800.525757
81.044342	211.819855
83.060204	1929.715454
88.020706	95.70343
89.042236	474.393372
91.054138	5262.095215
99.001167	9503.988281
100.09771	32.303307
101.039024	310.587738
103.053932	761.965088
108.056633	620.955261
110.07132	430.715057
116.027596	675.753418
116.049644	892.982483
117.057106	6474.274902
118.042351	102.972427
118.075928	87.213852
118.244949	21.489582
119.049377	323.697296
128.02713	973.385437
128.049484	1562.140259
129.06842	124.407478
130.057983	120.074615
130.064926	2777.274658
131.049133	3442.346436
131.083572	399.363342
143.073517	359.564941
144.043823	308.34375
145.052109	3648.530518
146.039627	27.889706
146.060333	121114.1875
146.075485	1365.988892
146.158539	17.434437
146.419266	71.365196
146.796677	31.951593
146.843597	25.675858
146.886078	27.834558
146.893692	25.0
146.933731	33.655025
147.16922	27.675858
147.235306	18.131128
147.441818	55.524513
147.448151	11.648284
154.063354	193.604492
156.058578	11002.717773
156.0802	216.862137
157.050522	125.413605
158.060043	10022.831055
159.080109	659.047607
167.072372	143.903183
170.059586	337.591919
171.064651	266.461395
172.075714	92.806984
184.070648	82.400124
186.09137	4141.810547
187.325943	32.213848
228.114166	2511.574219
253.108521	2517.326416
259.089691	142.46875
301.112427	1509.875732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226319
PEPMASS=415.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N6022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1
INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226319
SCANS=14836
91.054535	278.848816
104.050232	114.241829
106.064911	145.955887
115.053154	937.611816
117.034126	254.988586
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128.052109	80.589424
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129.043686	183.719116
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143.05809	251.025238
143.086227	95.125961
144.068253	17263.072266
144.081543	1099.743042
154.066742	1961.824219
155.059616	371.304993
156.081924	129.989899
157.074677	427.890778
158.081238	223.945801
166.065567	205.090637
167.073318	1392.31311
168.080673	3876.439697
170.071136	458.318024
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181.07547	1528.120972
183.093628	185.062973
195.091766	3788.406494
209.11174	90.618393
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310.133667	2538.672119
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324.110321	81.236778
324.151398	290.25061
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326.125763	160.569229
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338.130035	1237.932251
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352.145142	517.82019
355.155914	30564.089844
355.178223	104.778366
356.140045	2496.135254
357.254669	36.347595
368.151154	67.855171
370.155548	47580.691406
370.17749	477.161072
371.178894	66.131004
371.719086	20.2244
372.016693	74.226685
372.202332	20.034014
398.15033	20655.882812
398.173859	185.351334
398.198944	34.552338
399.381195	24.647356
399.705566	37.052887
400.097137	18.149879
400.132721	41.052887
414.956116	18.410578
415.068024	46.373749
415.17807	96051.367188
415.201324	2802.495605
415.342407	82.402954
415.508667	25.879087
415.766968	32.31863
415.780273	94.042793
416.459015	20.46851
416.471832	17.444592
416.554138	35.246872
416.703857	27.067047
416.932709	35.995571
416.984833	10.323678
417.305603	11.323678
417.350403	46.879086
417.675842	57.19772
417.881897	37.777302
419.464447	13.560456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226320
PEPMASS=297.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Palonosetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2
INCHI=InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2
INCHIAUX=CPZBLNMUGSZIPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226320
SCANS=14837
37.367668	68.488098
39.02354	1017.296631
41.025932	258.483582
41.03907	1048.474731
42.034218	4913.624023
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43.054653	153.778107
44.049915	595.465942
53.038639	1937.082642
54.034031	3444.52002
54.043682	118.336258
55.029118	84.634819
55.043419	90.919586
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56.04974	7725.264648
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67.041801	1208.296387
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68.049652	8779.254883
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69.069489	1014.266296
77.038681	2638.418701
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80.049423	2789.244873
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85.086227	136.694443
91.053986	3762.060303
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94.06517	2915.450928
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105.044357	91.839401
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111.09346	266.805298
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112.112495	1192.600342
115.053299	234.808365
116.062637	205.013718
117.069511	1707.290894
126.090767	240.652878
128.062881	666.05719
130.077179	353.230804
131.08667	451.281311
142.064392	892.554077
143.084961	843.52832
144.080368	239.981689
145.101044	4303.505371
153.070953	246.505981
154.071838	91.588501
155.083618	107.80481
159.078476	218.877182
168.081192	189.046036
170.096939	2048.998291
170.109619	134.481293
171.082199	331.917999
172.11171	1706.109863
185.082886	515.108704
185.118652	30.894081
186.091965	293.173859
187.096268	93.900871
188.106873	10107.829102
188.124069	114.637024
198.135132	194.408707
200.106705	3209.412109
202.120361	179.880341
242.152084	315.429718
252.176315	363.017395
254.155045	252.420654
268.169769	1962.149414
280.192505	113.943588
281.173981	34.892132
296.997314	63.328987
297.05835	37.00378
297.088135	61.889664
297.122589	19.394911
297.131439	40.505711
297.162598	82.673714
297.196228	132388.0625
297.217102	5336.080566
297.367035	24.33844
297.696838	221.58017
298.1828	61.343361
298.455719	31.639971
298.770142	18.302303
299.524078	32.087051
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226321
PEPMASS=447.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alvimopan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1
INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)
INCHIAUX=UPNUIXSCZBYVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226321
SCANS=14838
107.051178	124.935455
112.1129	71.590294
218.153412	1051.025269
429.146149	27.174416
447.225677	152.460052
447.238464	35.463737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226322
PEPMASS=425.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alvimopan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cc(O)ccc1
INCHI=InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)
INCHIAUX=UPNUIXSCZBYVBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226322
SCANS=14839
24.819593	11.0
31.604467	11.0
42.033596	119.0
58.065117	108.0
60.344212	11.0
64.735443	11.0
69.069908	211.0
84.081406	201.0
96.079155	339.380005
96.083176	167.619995
101.474716	11.0
101.626663	11.0
107.04895	808.0
112.11055	196.0
113.868507	11.0
119.083832	109.0
133.066605	102.0
133.099228	92.0
140.909622	11.0
218.153214	1365.95874
219.160904	242.167343
327.751068	11.0
425.248566	93.0
689.734741	11.0
750.892761	20.0
827.374878	11.0
903.82196	11.0
971.879517	11.0
1172.022095	11.0
1187.75354	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226323
PEPMASS=297.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bentazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2)c2c(N1)sc1c2CCCC1
INCHI=InChI=1S/C17H16N2OS/c20-14-10-18-16(11-6-2-1-3-7-11)15-12-8-4-5-9-13(12)21-17(15)19-14/h1-3,6-7H,4-5,8-10H2,(H,19,20)
INCHIAUX=AIZFEOPQVZBNGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226323
SCANS=14840
39.023296	92.978828
41.040604	138.090149
42.034008	102.415588
44.979691	67.204697
46.996021	177.76622
54.03434	147.008926
58.995171	921.049561
59.990036	1457.412598
59.995377	46.528439
65.038284	563.059021
67.054245	2163.122803
73.011101	141.67334
77.038719	1305.232788
79.054459	1200.309204
80.049026	315.583344
89.039772	89.33712
91.054115	4444.92627
93.070297	302.497711
97.010765	1561.124023
99.024734	74.999962
103.054787	461.347565
104.049309	4578.672363
105.035553	70.142654
105.044403	119.72831
105.069839	2454.604248
105.079048	98.815338
106.064651	281.181732
107.086708	143.849304
110.018318	240.483521
111.025856	2717.496826
112.021408	283.660034
115.053864	1054.590576
116.049553	664.02002
117.057266	1065.295776
117.070549	289.627411
118.064949	1230.436768
120.08107	763.403625
121.011223	219.26503
124.019424	144.810165
125.03009	509.984039
125.043137	260.465546
127.05378	132.134842
128.06102	69.338844
129.069351	262.065796
130.065948	571.556213
132.080566	2318.512939
133.101639	121.559921
134.018295	447.206757
136.019287	158.463669
137.040314	66.485214
138.037262	2591.637451
138.050751	90.490089
139.057709	6377.39502
141.069855	202.973053
143.072495	793.353149
144.044739	230.442856
147.025848	129.643082
149.041412	491.87442
150.025177	122.014725
151.04454	513.098083
151.05722	80.20623
152.054779	214.01683
154.063904	163.752731
155.074493	49.310425
155.087006	98.813217
156.080444	1486.842529
158.095383	59.386478
159.067657	83.913719
160.077347	49.355518
163.032867	273.856232
164.052582	196.745499
165.070099	398.73407
166.068878	22674.558594
166.079697	73.501305
166.085327	103.124634
168.064728	235.887604
169.088287	1831.328247
176.040421	48.406033
176.053391	103.129929
177.049728	88.736099
178.078766	300.610962
180.082611	217.468933
181.075821	1416.608887
181.087433	284.2612
181.102448	85.142632
182.096802	1318.047119
186.038177	207.082184
187.043335	73.93605
191.063019	155.538727
191.079025	105.837357
194.083771	208.355652
194.097809	56.661007
199.045853	181.190689
203.060989	50.019493
204.082321	90.362953
206.083984	100.019974
206.097778	53.933777
207.092102	542.663391
207.099915	114.23011
207.104462	103.948845
208.09816	882.267456
208.116287	312.869904
210.127701	3642.726807
214.068893	54.778397
218.096802	1750.714355
220.065582	71.233093
220.112717	82.426781
224.055206	115.17498
225.072769	60.084579
226.057007	84.067757
235.123932	1183.206665
236.092392	216.199066
236.11853	55.648472
236.129837	1390.000732
238.123474	63.356403
240.085709	96.708397
241.079605	3868.827148
242.100143	950.832153
250.066818	69.276993
252.084183	2389.111816
253.07959	169.158508
263.119293	92.815781
264.126038	930.615295
267.096497	106.641159
268.081268	269.521881
269.072693	294.522614
269.110718	14698.277344
269.127533	237.353836
271.105377	88.808807
280.08139	281.231171
297.077667	46.006554
297.105988	48488.847656
297.128021	319.597748
299.104431	168.620239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226324
PEPMASS=455.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-151 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1
INCHI=InChI=1S/C20H18N6O3S2/c1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27/h2-10,14,27-28H,11H2,1H3,(H,23,24,25,26)
INCHIAUX=PCOMIRCNMMNOAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226324
SCANS=14841
42.034412	176.506256
51.022957	73.463524
65.037811	106.626839
67.041046	76.396797
74.005653	210.210968
78.033829	539.518311
80.049438	403.286743
82.029694	92.497177
89.016289	113.307594
92.047981	447.030579
93.056831	916.601074
95.989067	80.503838
96.044739	153.318771
104.047989	67.965683
105.047096	138.773682
108.068153	90.462952
109.050758	297.969818
110.006897	163.773468
111.012718	777.825989
111.02301	68.921272
112.021881	2351.46167
118.052818	213.957275
122.007393	77.272697
124.021324	159.255432
125.033432	108.110214
128.049179	81.927856
129.05687	83.899353
130.064835	149.5896
131.060623	178.090042
132.056305	273.345306
134.045959	87.81488
134.07135	850.602844
135.012665	122.179474
136.021439	463.22818
136.050461	111.888191
137.014267	105.23011
140.002853	137.212921
147.080505	83.817146
148.021744	1378.649292
151.03125	857.160278
155.061646	237.32872
159.054962	79.655006
160.021835	762.31842
160.048721	162.103683
160.060577	73.299858
163.032227	1455.473755
164.016891	117.497177
164.025879	116.320114
164.043045	167.235641
165.048218	204.33252
170.071564	1008.019409
174.024323	580.973267
176.016022	16492.503906
176.028549	288.641602
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180.021332	91.97702
181.064529	117.771492
182.071869	711.565918
183.056702	326.82428
184.092468	72.699928
185.0168	549.798035
185.058334	663.177307
185.06926	437.022827
187.032501	130.880325
188.027512	127.848022
189.033173	260.997498
191.027634	194.519562
193.039795	77.765488
197.082748	229.710617
198.066101	1182.089966
198.089783	78.659081
201.011688	176.50032
201.033905	142.90831
202.018585	299.230347
205.043091	82.2015
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207.065964	136.639923
208.017883	123.987801
209.083023	256.199982
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215.048737	92.250519
216.057755	82.75975
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218.03685	118.729637
224.066895	146.220963
225.07634	627.462891
226.086319	779.276367
227.040115	125.219208
227.084824	233.696732
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241.029617	123.795425
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251.09404	169.084091
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253.07579	93.523079
257.049286	1040.845459
258.049408	124.115524
259.01062	3733.226318
261.003326	291.342316
265.09552	107.748871
266.101746	149.561783
267.057892	101.231712
279.071777	104.627113
281.047485	80.017624
281.087463	168.701889
282.054932	230.265518
282.084259	180.998276
284.063873	209.099701
291.07193	115.092613
292.05249	368.565796
293.085785	762.00116
294.054504	226.911407
294.068878	1340.251587
295.063873	662.608093
298.075439	390.963165
309.081696	1996.251099
310.078094	460.355988
311.057739	88.554176
312.024536	135.81076
312.041534	80.695686
312.054749	864.650269
312.067841	90.408409
318.058411	257.83139
320.060547	184.268158
326.046753	109.935783
326.070221	390.005005
334.073151	411.304016
336.091431	2670.810791
336.113037	98.030861
337.072968	93.055984
351.037109	938.609802
353.051422	258.128937
359.080688	158.159561
368.063782	31753.037109
368.085114	220.549927
370.0737	156.282928
377.038452	108.515831
378.04541	72.937202
392.066742	156.762604
409.089996	1571.636719
437.086426	6331.572266
455.097382	938.703735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226327
PEPMASS=395.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEFLUMOZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)
INCHIAUX=VEUGOXRZHKYDED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226327
SCANS=14844
39.023155	264.265778
41.039448	691.502258
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44.049961	108.104095
54.034405	46.174381
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56.050034	70.189423
67.041992	515.128723
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84.081818	484.420135
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94.065231	138.333313
95.02887	186.036407
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102.032494	160.478333
103.054443	850.339844
107.07309	91.8424
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119.05957	89.375053
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149.040237	179.646286
150.035095	4568.239746
150.045746	135.749496
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160.056305	225.176529
164.051422	87.024323
172.06189	107.810234
173.070953	2559.4729
174.069092	119.967323
176.051178	167.928894
178.066086	30266.322266
178.076797	119.638634
178.083038	139.343338
179.092712	81.124641
180.081665	548.395325
182.097	380.153595
187.087494	329.975891
191.097275	76.889023
195.092392	93.687653
201.101959	2884.189453
202.111664	72.664276
207.093216	1137.39502
218.129807	203.681702
218.138535	63.643185
230.128571	684.429504
259.12384	895.597839
261.14032	4203.01709
261.152313	47.679535
262.135834	68.718704
269.150452	57.686249
395.188171	14095.210938
395.373688	46.992352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226328
PEPMASS=337.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-53601 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(COc1cc2c(cc1)c1ccccc1[nH]2)=C1CN2CCC1CC2
INCHI=InChI=1S/C21H21FN2O/c22-19(18-12-24-9-7-14(18)8-10-24)13-25-15-5-6-17-16-3-1-2-4-20(16)23-21(17)11-15/h1-6,11,14,23H,7-10,12-13H2
INCHIAUX=XNDCPFTULXRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226328
SCANS=14845
37.006592	26.299532
42.033794	569.339539
44.049625	227.328934
54.034157	119.158157
55.054039	29.577785
56.049683	7565.150391
56.058128	140.344971
62.039635	86.793465
67.041893	1179.597046
67.054451	278.045654
68.049522	2560.80835
68.058365	43.705624
69.057137	775.444641
72.037094	10.150723
73.044655	157.912384
77.039154	715.020691
78.033699	86.964676
79.054092	864.144531
80.049599	4259.436523
80.0625	84.913773
81.070107	115.494484
82.065323	4146.45752
82.07798	81.226303
82.641708	22.718073
83.028587	65.497047
86.04718	60.255219
91.053932	1368.452393
92.068298	141.861664
93.05735	324.932404
93.070129	1334.015625
94.065315	2121.766113
94.072556	23.002195
94.077789	51.597935
95.073952	52.811813
95.085838	178.980408
96.035896	52.226952
96.079376	89.229507
97.044952	3332.934326
98.040253	1620.320435
99.060028	407.757355
100.055489	265.869568
102.07312	62.28281
103.054703	473.792572
105.056068	77.869324
105.069855	705.715149
106.064941	361.530243
107.08567	496.901123
108.080101	1893.468262
109.044556	182.590652
111.060677	1343.285645
112.055977	1479.335693
112.068962	1845.543701
114.071236	2186.063965
118.065849	117.574356
118.076134	143.910522
120.08065	3295.851807
122.096794	115.856178
123.061073	353.194519
126.071289	5465.327637
126.083092	168.340698
126.089203	25.831566
127.065277	77.124352
127.07045	35.110542
127.079254	7641.656738
132.08165	87.878624
134.096664	3197.999268
134.108719	63.013935
136.113098	57.317791
138.078674	111.637093
138.085709	71.65094
140.086929	15474.606445
140.097061	197.987167
140.881012	14.225783
154.065384	369.575745
154.102676	5452.390625
154.118622	23.088848
155.110397	21945.169922
155.11824	78.588181
155.124588	63.188305
155.236038	21.764832
155.5457	11.896456
155.816895	47.294334
167.071915	79.470016
182.060944	212.114944
183.066544	655.338074
196.075287	223.426743
206.098907	46.694004
317.165771	48.317169
337.17215	1632.233643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226329
PEPMASS=301.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=RO 20-1724 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOc1c(OC)ccc(CC2CNC(=O)N2)c1
INCHI=InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)
INCHIAUX=PDMUULPVBYQBBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226329
SCANS=14846
99.001289	63.590038
146.060425	215.589996
156.061157	43.216892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226330
PEPMASS=355.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sulochrin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(C(=O)c2c(O)cc(C)cc2O)c(OC)cc(O)c1
INCHI=InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3
INCHIAUX=YJRLSCDUYLRBIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226330
SCANS=14847
79.052116	38.914505
103.052773	52.286606
131.048782	75.238106
137.060425	1007.943542
147.068253	44.213734
163.06163	114.25769
177.056381	122.171036
206.082382	114.565552
223.107956	429.169769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226331
PEPMASS=613.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIFEVIROC [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1
INCHI=InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2
INCHIAUX=JNSKQYZFEVKYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226331
SCANS=14848
107.087715	16.55864
123.081787	15.092866
136.03714	37.091644
158.095688	18.967669
591.317383	62.960125
613.276978	17.692413
613.299622	1056.377686
613.318359	23.298143
614.291321	17.323133
614.307495	54.732056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226332
PEPMASS=591.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIFEVIROC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1
INCHI=InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2
INCHIAUX=JNSKQYZFEVKYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226332
SCANS=14849
39.0238	61.307484
41.038818	130.170807
42.034431	216.933929
44.049843	2112.07959
44.055569	50.39629
44.058556	25.060081
55.054535	1090.833252
55.065113	38.073067
56.049732	120.708656
58.065289	730.789307
67.054626	75.925728
68.050293	53.166473
69.057053	62.486378
69.070053	2192.204346
69.076996	61.05204
70.065292	2660.221924
72.045776	26.13142
77.038773	47.666382
78.046478	3125.045898
78.055252	59.680763
79.054199	61.149078
82.065468	510.830231
83.067169	29.521223
84.080933	343.563354
89.038216	24.374081
91.054245	538.394409
94.065308	548.767517
95.072723	141.828598
96.080696	5373.27002
96.088593	83.624557
96.094368	26.146078
97.064552	90.039993
97.076233	50.811104
97.084999	76.640228
97.092148	31.713932
98.061218	29.100313
98.080429	54.802555
98.096558	16937.259766
98.105942	94.047844
98.110115	41.364128
99.092026	89.767105
99.110672	28.56266
104.062294	48.698872
106.02993	25.379978
106.041351	5789.362305
106.048019	40.579823
106.055084	39.771675
106.065277	45.191765
107.071655	38.192608
108.08094	821.466248
109.076584	33.827938
109.080681	32.098904
110.0839	865.26062
110.095993	330.018799
110.103539	41.260784
114.054626	223.174042
114.062225	29.619146
114.088669	29.654913
114.091988	193.138031
117.056694	38.259064
117.06926	43.237995
120.081177	32.250591
122.096313	407.665955
123.092712	186.459579
123.10556	25.175182
124.111984	177.544785
126.055168	28.370085
129.070801	43.014137
130.077499	215.043137
130.085968	25.902004
136.020264	24.17314
136.028793	39.777245
136.039429	8953.203125
136.051849	99.876076
137.037354	27.32122
137.10701	207.922287
144.079239	69.465645
146.09819	70.283028
147.080948	44.96236
150.054077	29.288338
150.057175	31.630363
151.122879	888.458618
152.131821	39.477692
153.13858	141.895004
158.096588	2335.479492
158.109436	57.54142
159.081299	26.019848
160.111832	60.697254
176.071411	78.140678
176.107773	247.362274
179.082474	52.074856
191.082047	34.782761
195.110474	42.816425
197.129242	111.639412
201.138611	59.369396
205.097046	39.153217
207.112396	26.638765
217.096771	96.256912
241.170212	65.815315
242.148605	25.685707
242.154892	148.928772
242.174942	29.216202
245.128128	1206.514648
245.137589	54.494331
249.124115	25.544771
254.155502	34.09198
288.169708	337.573669
288.179108	49.140759
289.118744	850.518433
289.168518	26.652027
290.111664	24.326935
320.160309	38.630581
332.135651	27.372131
332.143982	34.304005
332.148254	44.154305
332.160858	19951.216797
332.182739	134.126877
333.190399	24.460293
334.17511	30.179918
337.223297	26.573874
337.228271	557.179504
338.22525	38.306496
353.223724	70.541267
355.231873	30.113167
355.238586	176.556442
438.277374	64.768112
477.25058	33.77631
495.253204	27.200191
495.261017	191.320862
573.309143	236.177795
574.303894	46.308578
591.317688	6257.221191
591.321899	35.932289
591.347839	55.296268
592.338562	42.771317
592.348938	33.10569
592.358276	26.405628
593.307312	32.651882
593.318787	30.223017
593.330383	35.028641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226333
PEPMASS=327.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifurac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1
INCHI=InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)
INCHIAUX=WNYGTKAHASSKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226333
SCANS=14850
44.979549	6324.665039
44.986397	52.590508
65.038658	312.883789
69.245079	48.192337
75.0214	89.131378
77.038551	2569.720703
79.017616	45.447781
79.04039	30.635887
79.047394	50.878132
79.054527	7273.415527
79.064102	158.759567
81.051186	18.761827
91.054245	3224.41626
95.048912	99.565819
97.010086	539.558899
101.038239	141.01178
103.054321	675.75531
105.033066	501.734222
105.045441	80.056488
108.002762	387.973938
119.048782	1352.422607
119.071426	21.371561
121.010155	309.123413
123.026215	7092.641113
123.041809	63.279442
125.022491	196.714752
129.033707	3917.400635
131.048431	76.68557
133.027084	410.805573
135.998444	169.022156
141.038223	311.754333
147.043625	942.525879
150.977158	29.658466
151.021362	29459.791016
151.035782	156.709198
151.911331	21.830873
151.962143	12.304502
153.017471	454.540588
157.027328	77.690132
159.044098	230.501251
175.0383	1021.542603
175.044189	20.854958
178.077118	714.845764
203.033722	9075.03418
203.047485	64.44191
204.043564	214.620132
205.063797	210.133881
210.051865	22.18615
233.060089	132.611618
234.068222	44.490002
281.049622	99.581917
281.063019	6115.208496
281.07785	193.613632
282.085632	29.936615
283.057617	161.353958
327.069092	848.295288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226334
PEPMASS=457.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemildipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
INCHIAUX=WTOVRSWDBLIFHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226334
SCANS=14851
24.638395	11.0
25.020306	11.0
47.678432	11.0
48.078362	11.0
55.282028	11.0
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62.023556	123.0
79.053513	70.0
83.136444	12.0
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106.064606	96.0
120.045563	102.0
136.074615	94.0
148.039337	74.0
148.045074	133.0
149.769958	11.0
152.071793	77.0
166.048981	97.0
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176.033264	1809.0
178.674286	21.0
179.189011	41.0
180.062561	111.0
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208.059723	4616.765137
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215.050797	296.0
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249.012375	45.0
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252.98613	69.0
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311.05127	63.0
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312.038147	94.0
322.003845	1742.380005
323.01416	75.0
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325.0271	14.0
325.59082	39.0
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383.032715	55.0
383.063477	102.0
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427.061005	93.0
427.661652	11.0
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433.397217	11.0
548.321106	11.0
551.16394	11.0
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622.538696	11.0
661.29248	12.0
703.813721	11.0
704.130432	11.0
736.126587	11.0
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1009.707214	11.0
1279.643433	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226335
PEPMASS=479.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemildipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
INCHIAUX=WTOVRSWDBLIFHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226335
SCANS=14852
23.501146	11.0
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120.043839	72.0
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418.053284	219.284149
418.065002	106.715851
418.079193	66.0
419.239288	53.0
420.056702	187.0
436.161224	11.0
437.029602	137.913788
473.220795	11.0
479.068939	70.0
479.078674	116.0
481.080597	94.0
515.564331	11.0
579.996948	11.0
692.476318	11.0
731.667542	11.0
952.741943	11.0
1093.317139	11.0
1104.08313	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226336
PEPMASS=517.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tribenoside [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
INCHI=InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3
INCHIAUX=ULLNJSBQMBKOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226336
SCANS=14853
38.963684	160.0
53.889591	11.0
62.659718	11.0
135.635269	11.0
142.885269	11.0
143.027985	11.0
169.419418	11.0
241.151886	11.0
253.971344	11.0
266.722473	11.0
427.168121	11.0
432.756592	11.0
517.188171	75.0
637.61438	11.0
845.59906	11.0
879.00708	11.0
1194.56189	11.0
1198.516968	11.0
1268.968506	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226337
PEPMASS=479.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tribenoside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
INCHI=InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3
INCHIAUX=ULLNJSBQMBKOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226337
SCANS=14854
48.563103	11.0
71.744415	85.0
91.054352	2334.0
91.06134	73.0
94.059135	11.0
129.06958	35.0
143.086227	62.0
145.067566	85.0
165.068863	119.0
166.077255	537.757568
169.063889	95.0
179.085999	105.0
181.099091	448.383606
181.104172	457.616394
191.088577	67.0
205.101257	94.0
225.955475	11.0
275.22818	128.0
317.28421	84.0
331.257751	46.0
360.257233	89.0
361.277466	89.0
369.769135	11.0
417.231812	87.0
421.291351	137.0
459.309631	68.0
477.284973	75.0
538.057312	11.0
557.820984	11.0
657.388611	11.0
747.024353	11.0
852.592041	11.0
1036.897461	11.0
1044.578735	11.0
1056.021118	11.0
1199.909302	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226338
PEPMASS=496.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tribenoside [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
INCHI=InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3
INCHIAUX=ULLNJSBQMBKOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226338
SCANS=14855
65.038628	238.610443
69.035492	275.91922
79.055603	184.590302
81.032822	117.31282
85.029053	503.947449
91.054214	23291.607422
91.064636	209.817398
97.027931	438.038269
103.053131	324.734619
117.069542	257.291565
129.067612	243.921249
133.064804	144.987915
141.070786	420.910248
143.085541	81.100914
145.065292	486.178558
153.069183	836.977661
165.070496	888.987549
166.077499	3099.627441
169.064651	98.207878
175.072739	101.683151
178.07988	129.004028
179.084717	1185.124878
181.100967	14054.506836
181.13266	80.625641
193.105957	168.334976
199.080566	105.415749
217.088928	108.142303
271.147858	158.495422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226339
PEPMASS=501.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tribenoside [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
INCHI=InChI=1S/C29H34O6/c1-2-32-29-26(30)28(34-20-24-16-10-5-11-17-24)27(35-29)25(33-19-23-14-8-4-9-15-23)21-31-18-22-12-6-3-7-13-22/h3-17,25-30H,2,18-21H2,1H3
INCHIAUX=ULLNJSBQMBKOJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226339
SCANS=14856
397.179932	75.901733
409.162628	169.60051
410.163086	73.46756
455.181427	365.056976
501.010223	50.095577
501.17041	136.432373
501.203491	254.021072
501.22522	51405.800781
501.252472	385.62619
501.411316	34.913845
501.693756	12.36666
501.890778	33.311466
502.094879	23.940355
502.186707	103.271065
502.425049	15.749645
502.506958	13.595113
502.568146	10.540838
502.641754	11.64523
502.679596	13.106285
502.760773	32.609772
502.835693	19.80125
503.093964	11.092248
503.28717	36.56179
503.331635	16.563362
503.428314	22.247414
503.760315	51.782574
504.105469	18.084774
504.122223	20.302383
504.685089	13.618654
504.851227	13.880792
506.004211	15.084059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226340
PEPMASS=448.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226340
SCANS=14857
43.023285	94.0
56.04554	278.0
69.006477	95.0
70.061783	121.0
83.058731	108.0
96.077751	48.0
97.07093	172.021439
97.075508	552.978577
98.081955	1245.206909
98.102036	93.0
98.698761	13.0
100.075119	123.0
111.092674	65.0
112.09848	346.535614
112.102493	126.464386
113.116501	94.0
116.072235	111.0
118.065598	148.0
124.09787	242.0
124.102409	372.0
130.087341	201.0
131.060944	64.0
170.104843	194.0
185.129074	181.0
185.14119	115.0
199.050949	107.0
199.14624	70.0
299.153259	55.0
300.15152	161.0
327.184875	90.0
329.196472	285.0
343.158966	325.0
344.216339	62.0
345.158173	47.0
372.200623	91.0
373.186615	1363.584595
416.19162	649.047913
448.214813	152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226341
PEPMASS=415.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N6022 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-n2c(CCC(=O)O)ccc2-c2ccc(-n3ccnc3)cc2)ccc(C(N)=O)c1
INCHI=InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
INCHIAUX=YVPGZQLRPAGKLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226341
SCANS=14858
44.007893	248.998489
55.010906	76.275047
55.050255	40.599598
91.052399	157.669907
106.06443	99.256599
117.05658	246.406418
118.064674	360.912811
119.046944	55.19146
127.053795	134.950684
128.061951	487.137634
130.065125	344.379913
130.074707	50.291931
141.069595	272.728119
142.042374	44.998497
142.065704	120.432693
143.06076	74.633934
144.043793	47.252472
144.068527	4720.097656
144.080551	237.672958
145.067078	124.032829
153.056015	59.499889
154.064911	714.51886
154.073547	68.286049
156.06813	94.884758
157.075104	154.346313
166.065353	114.380447
167.072586	505.58255
168.080841	944.927307
181.076157	402.469147
181.082016	81.707565
195.092056	986.476929
203.085159	50.777695
222.099579	139.571442
243.102966	88.895645
244.104492	41.775585
244.112442	64.204819
244.116959	121.049858
245.119888	117.782753
282.101105	29.939114
284.128998	52.655254
285.1409	94.063103
288.122101	129.208893
288.135834	84.200432
295.10965	71.738068
296.113953	97.602463
296.121277	128.959381
297.125916	480.007446
303.122833	36.084236
310.134521	1123.037964
311.141998	5666.063477
312.172241	33.207558
312.256805	16.554808
313.141693	61.330601
324.148468	156.703201
327.131256	18.339027
328.143158	164.021759
338.131714	378.239441
339.1185	44.517902
341.138977	1358.970337
342.136017	12.125737
354.161011	90.265564
355.127136	74.927765
355.155273	10174.023438
355.186096	67.519997
356.141235	786.33667
369.168427	136.53952
370.15509	15528.928711
370.180878	50.167046
371.174133	64.529755
371.950989	32.618435
372.031799	23.773571
372.421844	21.662693
373.06723	18.335625
373.463623	12.635857
397.163483	94.7211
398.149719	6267.160156
398.173523	51.850243
399.176392	44.723248
400.220093	21.581612
402.146729	33.326538
415.157684	99.140625
415.176605	26089.953125
415.20459	71.545448
415.343506	23.568096
416.1091	35.544331
416.203339	77.011314
416.431244	16.137453
416.827576	11.397416
417.162598	50.874157
419.34137	29.377432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226342
PEPMASS=345.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhodamine 123 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2c1ccc(N)c2
INCHI=InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3
INCHIAUX=FCGVBHISQBBIQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226342
SCANS=14859
77.037903	75.617577
133.025589	56.354301
211.086685	167.904861
270.092194	341.882324
285.102722	1341.070557
285.113556	41.507374
298.080444	47.084953
313.097412	33.042091
315.109985	48.437519
328.097809	103.951508
345.014526	13.161125
345.027924	23.375484
345.043701	20.061348
345.079407	28.978579
345.085785	36.888721
345.096191	63.099941
345.102997	64.43689
345.123505	69326.820312
345.13623	39.669922
345.145905	884.142883
345.192047	14.753556
345.633057	12.140964
345.663147	33.079002
345.6745	77.452309
345.683594	18.045582
346.103546	17.847153
346.112396	80.18438
346.140778	152.946243
346.296326	12.282795
346.339874	14.884284
346.350098	21.911463
346.393555	11.481262
346.534943	14.76728
346.575623	22.389578
346.701416	14.436059
346.725189	15.141829
346.88385	47.364052
347.003143	11.188053
347.01886	12.022429
347.922668	10.275718
348.423584	10.581901
348.917877	14.780157
509.871674	37.548176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226343
PEPMASS=591.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIFEVIROC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CN(C(=O)C3CCCC3)CC2(O)c2ccccc2)CC1
INCHI=InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2
INCHIAUX=JNSKQYZFEVKYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226343
SCANS=14860
39.016468	10.725808
41.033188	16.020794
42.028225	39.049435
44.044331	319.475922
44.050358	13.223636
55.050434	249.502808
56.045479	75.98967
58.061863	165.175751
67.051315	16.829569
68.049332	12.192097
69.067383	713.369934
69.076126	13.508135
70.062416	531.453613
70.071915	10.940039
71.071259	14.931473
78.044594	774.878662
78.051651	24.448715
79.051498	10.652675
81.068741	18.889605
82.063438	92.725334
83.072083	120.769043
91.052269	82.992668
94.063881	44.744083
95.088165	22.029644
96.079781	1670.433838
97.065208	34.073578
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108.080284	189.227432
109.10434	15.758567
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114.054199	44.625008
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124.111519	37.753025
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129.070084	15.287457
130.077438	48.508011
136.039108	2696.693115
136.047318	24.696661
136.052917	19.602589
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144.080566	16.201105
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176.071365	35.659992
176.105881	17.020021
179.115341	16.932203
184.109695	19.172434
197.129791	36.353748
199.136139	10.800033
241.167908	12.180106
242.152695	23.603228
245.128387	184.388229
249.122757	21.165951
288.173248	26.279892
289.12027	134.678986
320.16214	21.280987
332.148346	58.654331
332.1604	3322.870605
332.174835	70.450859
332.190063	19.99091
333.155151	43.260021
333.170776	27.653675
337.223083	33.442974
337.229889	60.571388
338.221466	12.17171
355.237366	18.990294
355.243469	11.103846
356.235657	15.741744
438.278229	16.182503
495.267853	19.305273
496.262787	10.017797
573.303955	15.179964
591.318298	923.782043
591.339478	14.53108
591.36145	17.351772
591.398926	12.769933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226344
PEPMASS=348.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cc2)cc1
INCHI=InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
INCHIAUX=FEVBKJITJDHASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226344
SCANS=14861
68.99221	1458.399658
77.036552	230.593826
91.009087	202.010635
96.022766	255.739685
102.045425	381.898956
103.049728	50.297611
113.037109	126.677132
115.053909	638.974365
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128.064606	85.6474
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130.061874	85.271515
133.0439	837.726624
140.04953	11509.431641
140.058334	138.840317
141.044357	317.642578
142.03923	70.042725
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152.049591	7126.863281
152.064285	83.956039
153.043457	66.127151
156.067459	1492.840332
160.05545	215.201553
165.046021	77.470436
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167.06076	3788.736084
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199.037308	3846.384033
199.055695	98.287682
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203.05423	34.828255
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226.047867	3767.663086
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252.05278	58.658024
252.076157	80.056892
253.046539	27.758846
253.059433	1521.308228
262.059448	516.960571
263.039978	151.376984
264.052002	120.448647
270.05368	66.783257
279.053314	14.701933
279.061127	603.342651
279.079224	48.098919
293.042145	68.570198
308.042999	148.74884
320.050018	317.220825
328.050415	2607.713379
346.060333	240.689346
348.034515	106.376152
348.056488	117753.726562
348.079102	5254.32959
348.222229	33.694668
348.610077	269.068024
348.881958	18.12298
348.926666	29.905321
349.088043	14.921534
349.293152	33.209454
349.308868	28.857985
349.317688	23.472898
349.414307	20.678064
349.493134	28.923882
349.54599	41.843731
349.582184	15.278638
349.611298	29.286581
349.672272	20.773205
349.809692	33.414371
349.954254	19.346161
350.003784	12.965858
350.051666	29.075157
350.077209	95.682846
350.22757	21.679913
350.500305	22.826139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226345
PEPMASS=325.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N'-Diacetyl-L-cystine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O
INCHI=InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226345
SCANS=14862
43.012096	241.72699
46.990265	43.123718
55.014286	107.751472
68.046844	520.592773
71.987549	69.258453
73.02626	81.533638
74.003738	671.427124
74.021446	841.961243
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76.019485	489.89566
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84.044098	80.941399
88.037071	126.676689
92.015343	480.824982
102.03611	45.510368
102.982796	78.52169
105.000389	67.909836
105.979286	72.024406
107.993561	113.641304
116.016212	1618.239624
118.032768	67.528015
120.011543	331.005585
120.99472	1076.13855
122.02623	633.740601
131.992783	164.977448
146.027496	143.69632
151.984741	116.001938
153.999634	51.77388
162.022171	2518.968262
162.035751	28.527777
164.017044	41.412941
164.037903	468.437164
178.00029	131.381119
237.037384	99.087791
241.032181	57.494495
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226346
PEPMASS=347.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N'-Diacetyl-L-cystine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O
INCHI=InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)
INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226346
SCANS=14863
61.007492	87.0
147.018463	63.0
185.006577	117.0
204.946075	11.0
250.983841	138.0
294.968292	92.0
305.022247	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226347
PEPMASS=301.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10574370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSC(=NCCCOc1c2ccncc2ccc1)NC#N
INCHI=InChI=1S/C15H16N4OS/c1-21-15(19-11-16)18-7-3-9-20-14-5-2-4-12-10-17-8-6-13(12)14/h2,4-6,8,10H,3,7,9H2,1H3,(H,18,19)
INCHIAUX=JUWJOIHRWOJXAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226347
SCANS=14864
41.032776	141.047501
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80.021584	238.474289
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100.994827	91.383636
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118.06443	3827.01123
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129.046585	102.359055
130.06456	1165.787598
131.049347	1770.303223
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144.054001	111.449364
145.05159	1617.119263
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146.003983	25.190434
146.01123	41.378445
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156.058777	3676.196045
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167.072617	205.561569
170.06015	271.565369
172.072556	89.161819
184.075348	215.429642
186.091705	1629.16272
228.113632	1251.675415
253.107651	1013.150269
301.112457	249.251114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226348
PEPMASS=455.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-151 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1
INCHI=InChI=1S/C20H18N6O3S2/c1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27/h2-10,14,27-28H,11H2,1H3,(H,23,24,25,26)
INCHIAUX=PCOMIRCNMMNOAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226348
SCANS=14865
78.0317	405.688721
80.046761	94.184242
92.046082	195.15712
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110.058044	292.65683
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143.059616	71.772591
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148.02182	783.161621
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152.05127	27.801926
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294.070221	985.224365
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309.08017	1053.295776
312.029694	37.409348
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316.032135	116.788155
318.057556	76.412262
326.064117	123.847443
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392.06015	51.194653
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411.088531	82.633339
437.085388	3336.239746
437.115356	47.592735
455.091888	268.981262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226349
PEPMASS=395.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEFLUMOZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1
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INCHIAUX=VEUGOXRZHKYDED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226349
SCANS=14866
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259.125183	736.234192
261.140045	2262.588867
395.188324	8004.863281
395.216766	21.219273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226350
PEPMASS=327.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifurac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1
INCHI=InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)
INCHIAUX=WNYGTKAHASSKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226350
SCANS=14867
44.97406	1305.393921
65.035408	29.239357
77.036743	620.354004
79.052299	1874.102173
79.059174	91.139526
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103.052528	381.144135
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151.021103	6421.401367
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203.034256	2446.693604
281.062714	1930.321045
281.074219	28.700583
327.068939	52.244904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226351
PEPMASS=448.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL78871 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)CN1CCN(CC2CN(c3ccc(C(N)=NC(=O)OC)cc3)C(=O)O2)CC1
INCHI=InChI=1S/C21H29N5O6/c1-3-31-18(27)14-25-10-8-24(9-11-25)12-17-13-26(21(29)32-17)16-6-4-15(5-7-16)19(22)23-20(28)30-2/h4-7,17H,3,8-14H2,1-2H3,(H2,22,23,28)
INCHIAUX=YNBHAPKHWDNTMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226351
SCANS=14868
70.064415	213.39267
76.039162	81.92366
83.060005	82.617432
97.076019	469.584076
102.054543	54.304516
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185.127457	142.458466
199.143341	66.440468
299.153564	175.52774
342.15387	126.189301
373.187225	1818.727661
374.185272	114.407066
416.192657	766.678406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226352
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016226352
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356.139923	896.267456
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370.154938	17131.234375
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417.031219	18.337847
417.046722	16.707827
417.35202	14.828104
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226353
PEPMASS=297.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AIZFEOPQVZBNGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226353
SCANS=14870
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297.865021	75.120728
298.042297	101.6464
298.120819	104.384537
298.148254	35.903904
298.434509	35.390182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226354
PEPMASS=345.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rhodamine 123 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226354
SCANS=14871
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347.199921	34.087109
347.468231	21.650864
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226355
PEPMASS=591.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIFEVIROC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JNSKQYZFEVKYDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226355
SCANS=14872
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226356
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS967 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FEVBKJITJDHASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226356
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226357
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226357
SCANS=14874
152.031143	232.977402
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305.016235	91.232422
305.023621	60.310825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226358
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=YTPQSLLEROSACP-UHFFFAOYSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226358
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105.978279	64.146179
116.016365	1147.980957
118.011154	36.675434
118.031464	123.49337
120.011833	191.991013
120.995453	686.063843
122.026527	634.277649
124.022636	54.917191
131.99205	58.389717
146.026474	51.271553
162.022369	1676.147339
164.038712	239.111755
177.998947	138.403793
237.035278	46.691471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226359
PEPMASS=301.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10574370 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSC(=NCCCOc1c2ccncc2ccc1)NC#N
INCHI=InChI=1S/C15H16N4OS/c1-21-15(19-11-16)18-7-3-9-20-14-5-2-4-12-10-17-8-6-13(12)14/h2,4-6,8,10H,3,7,9H2,1H3,(H,18,19)
INCHIAUX=JUWJOIHRWOJXAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226359
SCANS=14876
41.0392	294.988739
46.994507	356.559387
55.016541	48.839115
55.028847	2609.912598
56.049232	521.429016
61.010532	4303.68457
65.038528	296.50238
67.028046	195.079987
68.024612	1135.48584
74.005638	2438.027588
80.024956	357.964386
83.059769	977.138367
89.043243	184.52211
91.054077	4166.584961
99.001076	7008.338867
100.996468	120.630295
101.03965	107.622749
108.05555	591.043274
110.071945	340.150543
116.027115	145.134537
116.049049	670.840088
117.057678	4351.873047
128.028107	547.705994
128.048676	1212.690674
130.064835	2077.07373
131.048355	2406.416992
143.072449	167.648178
145.052231	2313.438477
146.004501	132.990601
146.059875	67643.828125
146.073746	708.900391
146.719315	38.720604
146.917542	61.539989
156.058548	5915.682129
158.060196	8285.920898
159.081207	153.233322
184.077057	431.750641
186.091141	2380.040283
228.112823	987.889954
253.108063	1162.822266
301.116638	186.35965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226360
PEPMASS=455.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AMG-151 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Oc2c(Nc3nc(C(O)CO)ns3)ncc(Sc3ccccn3)c2)cccn1
INCHI=InChI=1S/C20H18N6O3S2/c1-12-15(5-4-8-21-12)29-16-9-13(30-17-6-2-3-7-22-17)10-23-19(16)25-20-24-18(26-31-20)14(28)11-27/h2-10,14,27-28H,11H2,1H3,(H,23,24,25,26)
INCHIAUX=PCOMIRCNMMNOAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226360
SCANS=14877
70.028023	70.26371
74.00605	167.345459
78.035172	330.7034
92.050102	324.341797
95.988899	97.750366
102.000229	88.457939
104.048325	121.005081
107.059822	288.441864
108.045105	148.235046
111.013397	626.85083
119.061478	217.040192
131.058792	119.920334
134.072098	237.481445
136.019791	179.225418
148.021103	721.682617
151.031708	492.703064
155.060043	213.419037
159.067825	84.856812
160.020966	332.444489
163.032822	822.815125
165.047272	96.631172
169.063538	100.311623
170.070816	394.928284
170.084641	56.975521
174.023895	182.870758
176.016632	6411.708496
176.0271	101.988403
182.071487	126.468086
183.078247	235.293182
184.049133	165.958679
184.063995	166.024796
185.014633	84.269577
185.061249	103.88871
186.065216	338.946594
190.045502	127.55307
198.065384	623.960205
203.030884	183.213654
205.054962	74.81852
209.08371	185.472855
218.040115	79.648598
225.077652	218.482239
226.077362	81.294098
226.085724	340.049744
230.037796	95.160042
241.050003	85.70903
243.03624	156.407089
243.0504	29.853542
245.046646	272.382568
257.050354	317.538055
258.047455	57.159779
259.010468	1979.39917
259.020264	124.684441
259.100006	73.624825
266.102509	109.4991
268.062469	89.281754
281.079346	110.688789
282.054077	157.401123
284.059052	211.362534
292.04776	39.52953
292.056335	210.617462
293.087555	174.24086
294.070984	664.490784
298.074738	179.106644
309.082001	1123.283081
312.055847	508.580414
319.06546	57.836742
319.082977	86.478325
326.041809	113.071381
326.075256	115.279327
328.032104	58.089905
328.039551	79.138115
328.084015	111.096565
330.050446	54.94746
330.066315	72.435928
334.080048	207.186737
336.091431	1889.973267
351.043121	319.362183
353.059906	73.62001
359.07724	52.578854
368.063446	15357.077148
375.09906	12.497684
392.05835	208.798538
409.089447	447.397644
437.084656	2572.704102
438.093475	91.150688
455.096222	242.506195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226361
PEPMASS=395.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEFLUMOZIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCCc2noc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)
INCHIAUX=VEUGOXRZHKYDED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226361
SCANS=14878
39.022964	327.908875
41.038429	136.329422
55.053833	245.500702
56.048824	75.878616
65.037079	127.02343
67.04158	506.748657
67.054932	318.439819
80.050179	90.646683
82.065071	181.524429
83.02816	272.364746
84.079964	447.109436
95.028488	171.22496
96.080948	223.619919
98.096382	469.918884
103.054192	598.398743
104.049324	100.213821
106.064049	131.870941
108.080757	93.289421
109.045357	340.205505
110.096085	88.168396
111.023926	105.879272
120.081238	339.946075
121.043472	134.229004
122.040291	464.563354
122.09668	148.873306
123.060387	597.740173
124.112549	1451.484985
125.039627	134.114548
130.064255	1176.950317
133.043884	633.358826
134.097031	274.062347
135.047394	807.440186
135.055557	397.535919
136.113602	66.185966
137.024826	95.284119
138.0345	467.902802
140.050735	202.706833
145.077286	141.649567
147.056168	330.613129
150.034531	2885.628906
150.071564	1071.889038
151.054733	375.85791
158.05954	187.810349
159.053482	48.087273
160.056076	250.122864
173.071136	1973.885986
177.057571	131.263321
178.066544	18053.28125
179.059464	103.910942
182.097672	115.168831
187.085571	204.538605
201.102142	2341.739746
207.093948	349.908386
230.12912	569.567078
259.124237	574.818542
259.129181	260.981232
261.140076	2775.131104
338.189819	19.875816
395.187317	8199.237305
395.228363	31.898291
396.645508	15.353095
397.524963	24.575851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226362
PEPMASS=327.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tifurac [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1ccc(C(=O)c2c3occc3cc(CC(=O)O)c2)cc1
INCHI=InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)
INCHIAUX=WNYGTKAHASSKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226362
SCANS=14879
44.979069	1265.047241
44.984493	104.184082
51.022041	32.042374
77.037834	468.727264
79.054001	1627.895752
91.053947	481.470642
97.010651	212.326752
102.046829	53.316017
103.053703	247.069366
105.031433	24.685183
108.003273	17.957779
119.04908	207.104767
123.026451	1557.40564
123.030807	105.640335
123.038887	41.849953
129.033508	824.81012
129.047562	44.239182
133.028214	143.955551
135.996201	46.959377
141.036484	24.511494
147.040985	42.781319
147.045258	106.028412
151.021057	4705.516113
151.034897	81.96637
151.044876	59.81139
153.016083	58.243084
175.03862	138.432571
203.034302	2270.040771
204.039642	21.24959
206.0672	33.801483
234.065506	12.976326
281.063293	1286.234131
281.075043	77.802933
327.065155	103.176109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226363
PEPMASS=479.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemildipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
INCHIAUX=WTOVRSWDBLIFHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226363
SCANS=14880
84.00515	133.0
123.041321	120.0
125.095131	113.0
150.066544	83.0
177.040344	214.0
208.059509	1269.439697
230.040176	124.0
322.002808	101.0
332.022705	75.0
338.007812	42.0
344.990906	62.0
354.028534	91.0
356.026062	123.0
358.841003	31.0
361.010223	11.0
363.970581	44.0
376.009094	184.0
378.012695	151.0
436.074188	72.0
437.027069	83.0
437.031555	99.838707
479.072571	59.0
480.29715	35.0
481.075378	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226364
PEPMASS=457.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lemildipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
INCHIAUX=WTOVRSWDBLIFHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226364
SCANS=14881
41.038429	88.0
43.018715	119.0
65.039032	101.0
69.0327	146.0
80.039696	103.0
85.014389	107.0
126.017311	124.0
135.492981	133.0
148.038315	257.0
148.699783	69.0
153.073288	88.0
164.070114	192.0
164.873795	109.0
166.047577	55.0
176.034103	741.0
176.052109	130.0
177.126968	96.0
177.147873	28.0
177.239868	11.0
180.063354	124.0
180.073486	135.0
196.078247	76.0
208.060272	5227.839844
208.111465	38.0
208.131866	51.0
209.379944	11.0
210.182968	13.0
215.04483	94.0
215.051743	68.0
258.035797	105.0
260.04541	105.0
264.031891	83.0
266.995453	88.0
268.02298	52.0
274.063171	294.0
276.001038	49.0
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278.01123	142.0
279.982544	86.0
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294.006744	133.0
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308.018402	73.0
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312.033783	86.0
322.003326	1641.0
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323.999054	423.830994
325.473053	29.0
336.01947	322.131592
340.017639	93.0
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352.08374	111.0
353.981232	68.0
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356.032013	129.0
382.060364	59.0
383.015717	109.0
575.786133	53.0
580.362854	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226365
PEPMASS=331.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8425838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CC(Oc2nc(N3CCNCC3)nc3ccccc23)CC1O
INCHI=InChI=1S/C17H22N4O3/c22-14-9-11(10-15(14)23)24-16-12-3-1-2-4-13(12)19-17(20-16)21-7-5-18-6-8-21/h1-4,11,14-15,18,22-23H,5-10H2
INCHIAUX=VXCIAOFJRBBRMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226365
SCANS=14882
41.038464	27.001068
42.034172	89.706116
43.054295	237.243027
44.050125	600.548462
53.038502	90.991829
55.053684	796.135132
65.038017	29.63818
68.050209	161.575287
70.029243	181.09996
70.064903	6211.947754
70.632629	32.605953
70.681053	41.883621
77.039299	179.010895
83.049141	394.181
90.033058	447.597565
104.049141	132.20845
116.050117	273.31427
117.045143	315.289825
118.065514	140.703857
120.044907	467.803589
132.045364	653.30957
144.045013	993.78009
144.805267	63.686562
145.039505	6008.996094
145.055603	43.044952
145.077087	185.176468
146.059433	1424.821899
146.062607	95.249962
146.136963	13.572169
147.055923	63.542515
161.073776	91.473244
162.066132	3089.189453
171.055786	2967.966553
172.071854	22.873257
172.087769	235.46991
186.063019	268.340698
188.081772	18316.855469
188.090073	218.800339
188.09848	200.454575
189.180099	26.236588
214.097763	1945.472656
229.110413	67.46019
231.124222	27787.177734
231.141434	397.61795
231.904572	23.642769
331.177032	701.829712
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226366
PEPMASS=405.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL24981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1
INCHI=InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
INCHIAUX=NNPHPGSVPQWUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226366
SCANS=14883
29.780752	93.0
32.056236	83.0
39.024349	104.0
41.038982	203.0
47.515766	81.0
51.023155	95.0
52.019157	331.141846
55.028278	142.0
56.051273	258.0
57.070244	334.0
58.03627	124.0
67.028625	112.0
68.68203	147.0
70.065117	1532.0
72.081268	126.0
73.030449	214.0
74.031235	201.0
79.029099	1038.0
80.050133	197.0
82.028778	107.0
93.044647	443.0
93.056404	107.0
93.06852	58.0
94.03833	229.0
94.06514	157.0
95.060936	98.0
97.040405	89.0
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98.084442	65.0
102.917885	95.0
104.448357	104.0
105.967354	136.0
106.0401	15054.0
106.051186	181.0
106.889435	73.0
107.060005	285.0
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117.054634	63.0
118.042274	130.0
118.066162	86.0
119.061432	110.0
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133.051697	990.0
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134.044876	96.0
134.071808	3922.047607
134.16127	85.0
135.070587	106.0
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142.423752	117.0
147.705063	73.0
148.079422	122.0
149.078827	91.0
151.061295	26900.855469
151.069473	396.683533
151.075928	81.0
151.089447	64.0
151.673035	57.0
152.027206	91.0
152.0457	445.0
152.055145	279.46759
157.695084	139.0
161.082169	225.0
162.067932	107.0
162.091431	237.0
168.024017	111.0
171.142822	94.091766
172.140976	94.0
176.093048	94.0
176.829529	88.0
178.399399	105.0
179.042648	79.0
179.078781	208.0
179.092636	66783.296875
179.103134	116.0
179.109619	412.0
179.222092	109.0
180.307144	94.0
180.547638	70.0
186.048431	144.0
189.107224	124.0
190.108536	78.0
196.051376	328.0
197.052856	148.0
197.083725	104.0
197.149887	91.0
198.050659	90.0
206.139526	78.0
210.050003	90.0
211.06189	84.0
222.13533	130.0
224.070282	373.0
228.099503	62.0
239.094818	964.373108
239.106155	218.0
241.091064	140.0
248.153091	73.0
266.114899	83.0
267.104797	92.0
267.12616	915.677979
269.123566	330.0
404.769623	78.0
405.180634	2994.730713
405.212128	86.0
405.300659	62.0
406.237122	138.0
406.45874	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226367
PEPMASS=365.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=radicicol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl
INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3
INCHIAUX=WYZWZEOGROVVHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226367
SCANS=14884
43.018185	51.564926
53.042393	15.332799
55.054749	295.173157
58.959629	21.045713
67.054337	712.286499
69.033493	167.500397
77.038849	128.315506
79.02034	50.624119
79.053398	45.653973
81.033234	39.704361
91.054497	191.297668
93.069206	152.751266
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113.015488	30.4835
121.027115	56.944023
128.062332	28.631758
135.079712	29.138052
136.975601	55.292206
139.056915	53.866379
141.007278	18.703245
145.02832	66.387222
154.98941	333.464844
157.006546	55.869743
159.04274	67.891899
163.037598	131.45015
165.089035	35.891613
169.006927	215.390488
181.006943	42.001427
191.033386	35.804047
192.040558	76.961647
196.999664	883.102234
197.060349	46.04895
199.000183	44.184834
200.994308	260.311035
210.002197	47.97485
210.978668	163.584808
215.069229	42.802277
224.995071	597.510925
226.061249	44.279896
226.993484	96.210754
227.011154	596.241943
228.040207	36.784241
228.994644	46.267757
229.005554	86.341148
233.036102	40.53857
235.015717	54.89127
239.012115	37.596317
242.058334	70.212158
249.027527	25.196005
251.044022	51.32074
252.990448	444.893402
254.983536	31.642826
254.988556	36.612194
261.029785	115.279633
263.009613	60.846581
277.017059	28.111837
277.027222	166.902817
279.037781	91.03743
279.044891	58.907055
281.023529	51.677979
305.02002	20.128819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226368
PEPMASS=359.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tribendilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12
INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)
INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226368
SCANS=14885
39.023235	683.497253
41.038944	1085.106201
42.034222	3880.789551
44.049805	2738.317627
52.030693	1264.488892
55.018108	387.797241
55.054337	2701.099854
56.012562	201.268967
56.049488	29799.402344
56.056854	346.478424
57.033443	811.516541
57.057613	2639.613525
58.072433	98.445518
63.023701	363.002747
65.038338	4567.698242
67.041969	1310.73584
67.054665	1203.811035
68.04969	5314.024902
70.065323	1302.490967
71.048904	100.58345
72.080376	676.933594
74.059914	876.602051
77.038544	6886.663574
78.033646	2197.263916
79.041496	5038.871094
79.054054	4705.717285
80.049385	9617.429688
81.03318	1501.874146
82.065201	14419.354492
82.071358	140.836685
83.049004	106.692413
84.080673	5602.858887
86.06031	1696.890991
89.038315	224.482071
90.03421	1251.803467
90.047302	265.433777
91.053925	16556.808594
92.049599	1592.342041
93.033562	3913.147949
93.069618	1418.412231
94.064766	2356.407959
95.049263	6769.51416
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100.075668	14424.243164
102.091179	788.349609
103.054779	1112.262451
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105.044579	774.106628
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106.064659	3998.337158
107.048653	1332.824829
108.056511	543.811829
109.028854	481.024811
109.053268	301.363434
115.053047	105.099312
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117.057213	3875.687256
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118.086342	181.796555
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120.044861	1594.643433
120.08033	182.748276
121.029099	1538.142944
121.044579	284.697632
121.064835	2827.259277
122.060738	848.536377
123.044205	2959.474609
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133.065048	233.804138
133.076218	402.51712
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135.032547	100.271034
135.042847	13157.047852
135.065689	430.4216
135.089859	127.094482
136.050659	73046.601562
136.064941	1024.859253
141.069687	242.235168
145.052383	96.929657
146.060059	4614.964355
148.050583	1545.428223
148.065231	269.988281
148.07576	1158.718384
150.073898	142.171722
150.091751	498.492401
151.075546	4551.078613
154.066193	137.203445
159.09079	267.978607
162.066208	13941.070312
163.085159	361.005493
165.070267	471.904114
166.063278	200.252686
166.086121	440.657379
167.046646	141.852417
167.075012	227.705139
168.080414	114.193794
168.103409	100.644135
170.061859	238.728958
174.06604	8134.96582
175.085678	259.552399
177.090698	187.50621
178.061371	2755.951904
179.067459	201.724136
180.081772	653.44342
180.101669	8048.750488
182.072144	260.348969
182.096222	279.964142
184.077209	109.857239
187.073853	126.402069
189.104156	150.402069
191.092606	5650.075195
192.076889	16750.863281
196.073563	416.683685
197.058746	310.523438
199.063248	248.874481
206.117294	7198.160156
208.075562	914.117249
210.092102	1119.449585
211.062393	109.322067
211.075348	155.634476
212.07193	908.963867
215.071106	669.691895
217.073654	203.591034
217.108322	1526.656372
220.078644	354.366699
221.060364	259.201385
221.101913	240.230347
222.089523	184.164825
224.071365	1586.823364
224.127869	2465.814697
225.090195	451.777924
227.054657	413.276337
235.119034	12596.173828
237.075989	518.237183
238.086304	1539.892822
240.076401	97.459999
240.101837	945.842346
241.072479	1277.370483
241.08371	459.924011
242.119217	322.755859
252.103149	150.382751
253.086716	472.872192
255.087616	1415.112427
267.114044	98.644135
268.096863	154.213211
270.113098	1416.708984
272.116516	159.055862
298.130524	154.946899
359.171967	14773.888672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226370
PEPMASS=358.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Florfenicol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
INCHI=InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)
INCHIAUX=AYIRNRDRBQJXIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226370
SCANS=14887
80.048431	31.240936
82.94532	601.696533
91.053154	62.869354
116.056168	50.038872
119.048241	59.066868
127.051895	125.5158
132.05661	1115.571167
241.005081	1398.903931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226371
PEPMASS=379.991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Florfenicol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
INCHI=InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)
INCHIAUX=AYIRNRDRBQJXIF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226371
SCANS=14888
130.080994	62.743713
131.048721	191.401779
136.973862	152.531326
142.064102	189.309387
245.000305	263.006744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226372
PEPMASS=591.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226372
SCANS=14889
362.199768	72.567024
434.167877	41.621105
591.229919	2809.204834
592.170654	40.875759
592.264648	14.270192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226373
PEPMASS=569.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226373
SCANS=14890
70.063416	126.0
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120.781403	11.0
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210.099762	318.0
211.109802	195.0
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231.093323	122.0
235.100189	110.0
236.119949	79.0
236.593216	11.0
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274.681274	11.0
274.9104	11.0
305.761108	11.0
322.204559	78.0
334.133972	149.0
337.120636	11.0
354.139496	140.0
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375.40799	11.0
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377.07135	100.0
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553.866272	11.0
567.342529	11.0
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607.999573	11.0
952.256104	11.0
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1087.40332	11.0
1093.460938	11.0
1132.796387	20.0
1160.648926	11.0
1266.214966	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226374
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159547 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1
INCHI=InChI=1S/C24H29N3O2/c28-24(26-22-7-2-1-3-8-22)25-13-10-19-11-14-27(15-12-19)17-20-16-21-6-4-5-9-23(21)29-18-20/h1-9,16,19H,10-15,17-18H2,(H2,25,26,28)
INCHIAUX=LIGPGHOCLNHZQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226374
SCANS=14891
56.049843	12.696744
82.063187	231.53067
89.038246	147.873688
91.01165	47.263195
91.054092	7317.89502
91.063347	153.556839
110.095535	746.048828
115.054298	22335.421875
115.066872	141.304611
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117.058258	124.787643
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117.082031	507.325287
117.089592	55.518085
117.739967	18.348005
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118.028625	19.07036
119.21125	16.431496
127.053917	4207.333496
127.063042	211.797089
127.123131	286.902832
133.299515	46.808987
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144.057693	208.653503
144.983582	123.470383
145.030228	146.799805
145.044067	75.740356
145.050735	330.036682
145.065323	208226.6875
145.079437	5753.111816
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145.414825	365.176178
145.422012	408.692932
145.668045	35.983425
145.746368	39.997162
145.756577	34.305748
145.79715	21.708426
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145.872955	21.065531
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145.941406	24.410448
145.969482	38.232056
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146.000244	25.724915
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146.028885	11.299309
146.0448	42.385471
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146.179123	35.509674
146.20636	19.190285
146.320099	10.738129
146.36293	25.99992
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146.394714	10.258512
146.435089	60.806305
146.709137	23.159798
147.094177	38.4533
147.145737	10.440549
153.103043	434.041931
155.05954	1045.21814
155.117966	73.176643
246.160126	173.316406
260.176575	87.592964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226375
PEPMASS=441.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226375
SCANS=14892
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441.118896	5341.792969
442.415588	30.0
520.912964	32.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226376
PEPMASS=500.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226376
SCANS=14893
231.059128	27.320112
249.050995	48.213108
419.118713	19.992289
419.131592	87.608597
500.162384	69.950645
500.170105	39.276222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226377
PEPMASS=478.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226377
SCANS=14894
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476.171295	45.560123
478.185577	2318.692383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226378
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Butaclamol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZJYIKPMDIWRSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226378
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363.234955	61.932934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226379
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226380
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UYQMTWMXBKEHJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226380
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111.044106	12268.31543
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117.052826	202.26712
119.085785	476.232086
121.101402	553.664307
127.039444	2609.790039
129.054794	9180.268555
131.085693	771.659058
135.116364	632.200317
139.039291	76.442619
141.071808	72.725975
143.069748	399.263275
143.085693	620.487061
145.100784	315.231995
147.116272	706.864319
149.097672	294.371338
150.136765	126.994034
153.054825	109.012779
155.08667	58.13171
157.101318	174.577087
157.118866	25.439671
158.103607	77.548294
159.117233	452.403198
161.133041	467.290771
171.065338	16907.734375
171.077789	161.153564
171.115021	141.185608
173.131821	387.659027
173.449905	10.093669
177.0914	368.070038
181.102722	132.04921
183.114532	106.334137
185.129547	197.641129
186.138245	92.139183
187.145981	222.143814
188.149811	61.575115
189.089584	207.51915
189.16658	93.137749
191.107025	112.194481
199.14769	125.738586
201.164291	26.839165
203.09169	1177.081177
203.103409	142.830414
211.112671	87.350967
211.142914	107.945724
213.12587	102.763687
213.16333	88.974449
215.107834	98.705101
217.124039	212.416245
223.148087	28.934887
237.16478	211.667953
293.227112	149.654907
303.213867	152.735458
311.236877	83.767426
321.221039	401.79306
339.232208	805.021851
357.249695	51.39119
559.328125	452.760651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226381
PEPMASS=511.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altiratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1
INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226381
SCANS=14898
21.641922	11.0
21.879301	11.0
23.812681	11.0
37.008347	142.0
39.023369	224.0
41.037457	153.0
53.479786	11.0
68.748428	11.0
69.033348	419.0
91.001297	11.0
94.052948	110.0
111.08345	11.0
138.038284	96.0
148.022079	96.0
160.054794	328.0
176.491348	11.0
182.560165	11.0
188.052536	167.0
206.062683	564.0
208.223862	11.0
208.33493	36.0
223.044495	93.0
238.07547	201.0
243.197632	86.0
264.060333	104.0
264.069122	70.0
288.093109	108.0
306.104004	1330.135864
321.491669	11.0
330.101044	24.0
332.085663	354.414124
332.187439	72.0
334.794617	11.0
359.086639	66.0
367.224518	11.0
382.101898	70.0
400.104309	190.0
418.718445	11.0
443.132812	861.0
444.111908	71.0
445.33078	45.0
445.954102	20.0
491.042297	11.0
493.151367	170.0
511.160675	576.375732
511.176453	150.0
514.80481	39.0
555.760315	20.0
692.013062	11.0
824.44928	11.0
1045.877197	11.0
1052.674072	11.0
1111.462524	11.0
1149.52478	11.0
1150.675293	11.0
1275.554077	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226383
PEPMASS=393.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C
INCHI=InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)
INCHIAUX=JPTSIWRGXIZEOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226383
SCANS=14900
55.017979	159.619186
58.039639	163.099258
69.008469	725.489563
77.038445	2173.966309
86.046547	798.903503
90.033859	291.266388
92.024734	386.531097
95.043449	84.038139
95.049644	351.946686
102.03299	190.977722
104.049263	1733.914917
105.033195	2296.220703
107.049301	968.086853
112.025795	1858.593994
117.019974	298.1604
120.045311	225.134033
130.02803	354.158691
130.039825	261.408844
132.044495	1227.850342
135.043976	1402.781006
145.040573	708.324158
160.039597	1620.421265
160.051956	182.988205
166.064636	146.446991
167.072357	4878.294922
168.05658	105.584404
179.071548	252.766953
180.081085	1502.623657
188.034866	157.890625
195.066818	4725.393555
196.056671	94.862595
196.081314	86.0
206.060272	590.032471
209.081635	390.759705
210.091675	2105.561035
212.106888	600.926453
223.052078	119.551994
223.063049	4590.405762
237.065536	78.276505
237.079041	79.584404
238.08638	31816.515625
238.105911	163.829498
240.111282	197.473663
241.106079	392.911926
250.085648	774.075073
251.058105	1732.760986
253.097672	4456.697754
263.067566	87.377449
264.091583	97.759956
266.030334	33.937191
266.063629	143.340988
266.081482	55360.039062
266.100647	585.664246
267.035461	11.0
267.369049	23.452051
267.495605	35.653954
278.091675	821.488159
280.132507	875.388611
281.090424	181.346054
290.118774	562.620239
291.089386	173.372391
306.112946	582.578796
308.128448	2361.160645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226384
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226384
SCANS=14901
53.285179	43.916019
55.017567	457.672211
62.016006	88.700645
65.038536	1798.691162
68.073509	15.598598
68.997383	51.766357
77.0382	158.858719
79.059341	57.330635
87.639709	68.200165
91.054062	30465.658203
91.065529	246.625931
91.337219	13.235372
91.959312	13.709123
92.353699	23.542463
93.010239	20.272579
93.033653	2951.905518
95.05011	294.023346
103.054535	648.487976
104.049576	99.620872
105.034126	184.163788
105.046417	90.552986
105.070992	102.264572
111.044075	351.459686
116.049408	239.622284
118.038086	60.41552
119.049194	7132.974609
119.057404	71.723091
120.043869	1894.816528
120.058342	69.332077
121.028282	32105.382812
121.348221	24.012367
121.355141	10.337182
121.77594	13.598759
121.848846	18.083426
123.578041	48.060947
128.049286	494.759308
129.034668	102.355537
129.554489	54.462559
130.029465	102.822296
131.048141	111.776474
132.044876	84.369568
133.100601	823.478821
136.039658	200.740524
145.053391	82.880615
146.059738	399.826477
147.043823	32183.248047
147.830048	18.0716
148.012527	36.976334
148.03772	128.152725
148.189346	12.759345
162.018845	325.282532
167.084885	93.743675
172.039459	564.816223
175.039032	7077.965332
181.067169	64.745087
182.07341	55.042023
183.081451	83.908722
192.076553	83.622238
196.072845	198.335678
200.036819	244.277695
211.065781	39.813309
212.069458	87.179138
220.077423	112.512489
223.075912	237.329056
224.071381	284.016907
226.078262	90.777527
228.038956	63.470726
238.048126	155.762268
248.06955	343.79837
250.085312	45.542377
251.071136	536.800659
253.122177	1057.806641
253.141647	44.530354
256.042267	101.498756
261.126984	64.318604
266.081696	4466.191406
275.058838	46.183884
276.063965	595.114197
294.075958	3239.69458
294.090088	129.63559
294.099579	67.727859
294.680237	12.926214
304.071686	34.049786
305.061157	82.334068
306.146484	99.305573
306.153503	103.222031
317.130493	133.160385
334.156281	69.69751
397.165833	53.979183
398.174744	388.606964
425.161957	147.213974
426.170349	192.847061
436.166199	297.917175
437.153076	505.966614
439.154572	70.255402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226385
PEPMASS=405.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL24981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1
INCHI=InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
INCHIAUX=NNPHPGSVPQWUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226385
SCANS=14902
39.024708	155.990753
41.040199	185.605911
42.034805	152.292389
52.020523	191.253067
56.050903	701.421143
69.045036	66.86657
70.066162	1488.810303
79.030045	837.499023
80.051346	95.727547
81.044106	124.652306
93.045929	167.508713
94.040886	372.546265
96.080811	76.553719
98.097176	174.106628
106.040237	15986.873047
106.052773	180.08136
107.036667	370.349487
107.060265	686.674316
107.255356	20.560621
108.056458	443.36026
117.045692	225.088486
117.053925	77.540932
121.050285	52.126701
122.034447	97.422699
123.066948	213.355194
133.051178	1424.141968
134.035446	2311.206543
134.071609	4222.571777
136.086868	401.448425
151.061615	27175.193359
151.078369	76.468681
151.087357	66.197464
152.04567	850.482117
152.054565	143.288788
152.075699	219.361206
161.084717	158.969635
162.066589	42.923923
165.077606	34.627407
168.022186	545.10498
179.074112	79.52317
179.092514	52910.386719
179.10881	286.610016
179.689606	11.333012
179.786987	19.422583
180.227692	28.720594
180.323547	16.384243
180.496216	37.899277
180.514557	18.86775
180.814545	15.803881
181.279327	12.97454
181.313736	11.333012
181.369263	19.165169
184.054611	199.965515
196.051697	229.60434
222.135803	105.731514
224.071732	224.430984
227.097687	127.175102
239.095627	407.080566
265.108521	122.989975
267.125885	643.965881
405.17984	2519.019043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226386
PEPMASS=365.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=radicicol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl
INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3
INCHIAUX=WYZWZEOGROVVHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226386
SCANS=14903
41.040516	110.0
55.055286	126.0
65.038429	94.0
67.055229	574.833496
67.058388	156.166489
69.033295	117.0
80.947556	98.0
81.033775	102.0
90.727753	96.0
91.054169	84.0
93.070442	101.0
95.050591	142.0
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97.065521	101.0
101.0056	98.0
103.267418	15.0
109.029068	78.0
112.980431	108.0
115.054916	117.0
116.255829	21.0
123.081161	58.0
129.071365	116.0
131.050568	117.0
141.069916	147.0
145.031525	79.0
148.05069	112.0
150.996704	90.0
151.037231	94.0
154.996597	69.0
169.003601	186.0
181.005753	98.0
191.034195	72.0
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196.999649	467.0
200.998489	328.0
209.004028	27.0
209.097137	54.0
210.557724	23.0
212.978119	93.0
216.076752	121.0
221.038589	77.0
223.093521	82.0
224.995132	473.0
227.010681	292.0
228.108734	23.0
229.006271	79.0
232.020355	84.0
244.023438	155.0
251.033539	94.0
252.992325	174.0
253.075714	107.0
253.958466	77.0
254.036072	97.0
259.016754	73.0
261.014954	100.0
261.032715	116.0
265.026703	111.0
267.029968	52.0
279.01886	118.0
279.047729	92.0
302.067047	52.0
305.017609	138.0
314.027313	94.0
314.049561	49.0
366.192383	75.0
881.041199	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226387
PEPMASS=362.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Butaclamol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1
INCHI=InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3
INCHIAUX=ZZJYIKPMDIWRSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226387
SCANS=14904
38.016998	31.451721
39.024464	123.303185
41.040493	286.877533
42.035515	33.282711
43.019016	138.111862
43.055515	36.284473
44.051842	58.026199
53.039291	80.008583
55.055199	1042.660645
56.050507	173.504456
57.071377	434.69516
58.066299	79.329758
65.039368	31.160948
67.054291	39.082985
69.070938	1435.923584
70.066483	262.761444
79.055527	135.176941
82.06572	28.511379
83.086273	190.883743
84.081802	39.400059
85.089516	50.818127
85.10273	31.205023
86.060951	55.505199
91.054504	1738.535278
91.061951	75.462448
96.080818	24.64337
97.091064	29.655918
101.097176	52.480328
103.055252	65.076027
104.048897	61.518242
105.070518	758.421753
106.06543	40.341331
112.07592	111.146286
112.11171	51.154587
113.096062	162.792297
115.054901	400.792389
116.062859	45.218403
117.057076	38.701267
117.070282	349.338959
117.079971	30.274502
124.112007	34.336056
126.125488	25.814817
128.061935	147.362274
129.069992	1414.575928
129.083267	35.021679
130.065308	290.4487
130.126404	33.218987
131.086334	99.362175
136.112579	179.591141
141.069244	117.263412
142.074173	50.389103
142.123474	46.884884
143.071976	100.16581
143.085861	125.027237
144.080017	58.2397
145.088486	189.931107
151.13501	97.432236
152.14093	28.869158
153.069519	57.604671
154.062576	31.005983
155.085464	105.787567
156.082367	89.573357
158.096954	58.753002
165.070816	36.609715
166.07634	54.368523
167.083405	46.763294
167.086639	24.818066
169.088608	43.16156
178.077621	130.113846
179.084778	219.265518
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191.086121	32.189186
192.09259	138.648331
192.099274	28.348457
193.093292	25.626404
193.10112	40.693676
202.077072	77.035759
203.084305	54.88068
204.092651	62.032372
205.101608	583.733887
207.116165	685.487976
217.1017	207.912704
217.109039	30.598902
218.101562	55.473412
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219.103943	25.861683
219.117126	151.786514
231.114319	38.918396
232.111969	57.333103
233.134216	80.733879
234.127731	1044.110229
245.120438	26.87533
246.127121	139.302963
247.135773	137.148941
248.142303	136.161316
260.141998	224.282242
261.150879	25.482529
262.157776	398.934998
286.160492	101.287285
287.162201	85.870415
287.169922	39.107868
304.174927	32.80439
316.207001	108.962616
317.21225	26.229958
329.213043	43.477962
342.212646	59.327133
342.220978	1254.946655
342.236511	25.784286
344.221924	33.612881
344.226379	36.956192
344.237305	11375.966797
344.259094	74.217407
346.233368	47.84996
361.235657	44.108437
362.198029	46.548416
362.221619	39.031803
362.248047	30648.455078
362.271332	181.992096
364.239136	27.009979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226388
PEPMASS=359.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tribendilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12
INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)
INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226388
SCANS=14905
39.024395	222.129898
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42.034969	1173.643188
43.01918	237.937286
44.051003	939.356079
45.03455	154.864151
51.024071	147.606018
52.03157	163.729462
53.044415	98.741585
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58.066246	659.053894
65.039658	997.955383
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71.049561	57.298012
72.08078	138.413712
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77.044365	67.810768
78.034821	683.547607
79.042336	1766.477783
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121.065475	480.450104
123.044075	1367.496582
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129.07019	46.951466
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134.060745	879.31366
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136.040558	145.021118
136.050797	17519.708984
137.047531	76.748207
144.053741	47.047367
145.075684	56.438007
146.060028	1286.586792
146.070541	80.301575
148.037964	87.415398
148.05011	409.102692
148.076141	311.520325
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150.091568	107.12278
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154.06839	71.031631
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163.095703	61.736568
166.066315	64.733398
168.079529	45.145561
168.102997	113.485313
171.045609	60.489239
174.066345	1632.851074
174.077621	91.57412
176.082886	313.27774
178.061783	582.942993
180.082657	104.430435
180.101913	2410.530518
182.058853	117.478806
184.073212	144.629074
191.070251	97.987076
191.093307	1609.139648
192.076706	4585.983398
192.102676	48.963356
193.063171	115.667641
193.070053	161.813766
195.04274	62.69635
196.077301	104.876335
198.090759	58.121666
206.117447	1947.741577
208.076996	365.574097
210.068314	150.899689
211.061874	133.67868
213.09082	85.113091
215.072968	185.196503
217.10762	240.940903
220.078598	63.892044
222.093445	48.404636
223.062531	128.443314
224.07225	342.641388
224.128052	466.892212
226.063843	64.011093
227.060333	121.844292
227.09256	58.456875
228.06665	140.257736
228.104813	85.543953
235.11911	3458.182861
236.072357	126.129585
236.109482	72.626251
238.085983	393.780518
240.065002	198.685837
240.103256	295.866455
241.085144	130.886307
242.080261	216.440704
253.086349	140.507645
254.078232	120.453789
255.089752	267.910187
270.113251	448.303162
298.129242	49.958069
359.144592	89.010277
359.171631	3508.419678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226389
PEPMASS=381.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tribendilol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12
INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)
INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226389
SCANS=14906
56.049332	286.771149
100.077126	180.319489
200.044754	103.664673
214.05983	200.584671
231.088272	84.974609
246.110031	375.47937
257.100555	264.161285
381.153595	1999.871704
382.165894	98.321762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226390
PEPMASS=591.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226390
SCANS=14907
434.168488	45.812473
591.231201	2534.430664
591.280579	42.20911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226391
PEPMASS=569.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226391
SCANS=14908
56.050858	29.69211
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316.116425	15.491572
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317.133698	69.142021
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323.201447	39.742889
336.137512	41.193291
341.214874	63.906086
354.142456	4764.348633
354.157776	30.63994
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551.237732	6313.14209
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552.227539	73.749062
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552.278687	35.415615
553.239624	83.155884
569.229004	59.937447
569.248962	744.002869
569.316101	35.969719
570.260315	48.942493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226392
PEPMASS=292.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carprazidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on12
INCHI=InChI=1S/C12H13N5O4/c1-20-11(18)14-9-7-8(16-5-3-2-4-6-16)13-10-15-12(19)21-17(9)10/h2-3,7H,4-6H2,1H3,(H,14,18)
INCHIAUX=LIQCCUFOYBAGQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226392
SCANS=14909
42.035412	310.294312
43.030064	137.216827
44.05098	139.175491
53.013973	76.318657
53.038666	56.31319
53.998219	212.711075
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55.030281	474.040985
55.055874	340.667175
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171.066116	39.742786
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221.101532	157.327393
248.115112	172.270844
260.077515	207.979156
292.103668	105.848747
292.121368	29.373083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226393
PEPMASS=392.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159547 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1
INCHI=InChI=1S/C24H29N3O2/c28-24(26-22-7-2-1-3-8-22)25-13-10-19-11-14-27(15-12-19)17-20-16-21-6-4-5-9-23(21)29-18-20/h1-9,16,19H,10-15,17-18H2,(H2,25,26,28)
INCHIAUX=LIGPGHOCLNHZQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226393
SCANS=14910
82.064575	45.928143
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127.054253	1722.11499
144.056641	117.560188
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145.0383	61.247917
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145.079239	518.832031
145.140869	46.28014
145.415344	39.50927
145.423004	30.267584
145.719177	40.513229
145.797485	19.03845
145.804489	17.972761
145.850174	10.534575
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145.964539	10.644906
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146.035278	29.887255
146.087906	34.446487
146.177826	22.35652
146.207687	16.561008
146.243179	27.748257
146.480484	19.648409
146.520508	13.155044
147.200714	20.430824
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153.09967	115.216934
155.059814	393.575989
238.124619	62.179989
246.158569	100.034798
260.178284	35.074284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226394
PEPMASS=441.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GMC 1-169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-12-13(29-30(27,28)19(20,21)22)6-7-15(14)23-16-4-2-3-5-17(16)24-18/h2-7,12,23H,8-11H2,1H3
INCHIAUX=XKXPMSXRABANAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226394
SCANS=14911
42.035297	889.386902
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237.097214	52.088207
237.124222	21.325649
238.058411	24.346428
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251.105484	13798.766602
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251.137604	30.279116
252.092667	46.673737
252.249374	10.186598
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260.119171	317.351501
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265.122528	214.206696
276.113678	1234.190308
278.126221	138.829941
279.135498	49.692802
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293.13974	178.223618
305.137512	28.93294
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308.162933	4367.861328
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309.178955	57.944557
320.102325	38.399452
341.024414	41.527134
343.03476	77.190399
384.062805	4235.835938
384.06778	26.98625
384.087646	58.019806
386.053528	24.743641
386.05719	38.992374
410.075104	331.888519
441.120331	3745.262451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226395
PEPMASS=500.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
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INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226395
SCANS=14912
249.054993	97.109528
419.134003	151.438782
437.144165	12.33124
500.165466	38.283733
500.172638	116.665337
500.180939	32.348568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226396
PEPMASS=478.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226396
SCANS=14913
42.035694	63.528095
55.030407	190.933624
61.901775	16.991159
70.040176	185.912384
70.044685	96.738777
82.040649	4075.988281
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100.051872	308.221436
111.066788	9838.709961
111.076233	135.528488
111.084686	36.853016
112.062332	106.515892
117.058197	27.755783
119.073624	34.020901
120.080963	107.528542
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134.096268	30.351696
142.067932	31.183083
144.080795	340.442261
146.058197	17.601547
152.062241	191.867111
159.090729	39.058975
160.075806	92.714561
161.104706	64.21096
162.091034	22.844143
180.062759	51.829304
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182.086929	15.43689
183.056686	16.239456
185.072174	42.269882
201.051804	954.674072
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206.060425	13.540576
213.111542	13.153292
221.058121	95.828003
229.04422	71.232666
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233.062805	44.152809
246.075455	58.643337
249.052292	5787.016113
249.09288	21.685976
250.063293	138.24324
337.133881	54.103676
349.133331	58.931534
357.135223	84.687813
362.135559	60.521259
368.126404	182.65802
382.140717	382.302887
389.147858	483.961639
389.165375	48.033001
396.133942	42.727154
396.144714	91.644577
397.144379	24.894901
397.15332	143.595261
408.407837	12.272341
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409.135681	34.539688
409.152344	30816.378906
409.171143	61.722267
409.176971	212.763596
409.239868	28.667206
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409.845734	16.053516
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411.493469	21.349382
458.180054	13.352861
476.169525	75.540909
477.170929	12.959742
478.18573	872.780396
479.194427	25.400276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226397
PEPMASS=507.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bemcentinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2
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INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226397
SCANS=14914
72.080879	270.96347
91.054451	93.364822
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123.067223	28.532801
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130.065277	70.790939
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142.064713	14.272949
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155.084869	161.609421
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183.106079	33.862362
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200.118073	73.808243
253.128189	28.87784
408.192841	286.683563
419.1987	74.958488
436.224945	4173.586426
438.240387	42.71405
507.298676	2391.053955
507.325653	24.037951
508.293549	111.744713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226398
PEPMASS=533.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altiratinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1
INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226398
SCANS=14915
354.065796	179.08609
378.098969	159.200851
533.140625	947.662354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226399
PEPMASS=511.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altiratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1
INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226399
SCANS=14916
41.03944	378.354492
69.03405	2013.797485
94.052223	263.05072
110.039177	91.025322
133.044418	219.531616
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148.018814	138.772141
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188.050522	908.120789
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288.095581	295.113983
306.104645	4209.890625
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400.109985	843.485107
443.132782	2604.942627
493.148956	1054.898926
511.123962	122.952179
511.159302	3993.957275
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226400
PEPMASS=393.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C
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INCHIAUX=JPTSIWRGXIZEOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226400
SCANS=14917
69.009468	547.955627
77.039017	1198.002441
84.01989	175.493561
102.034203	207.776321
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166.064468	252.104065
167.073318	1863.452271
179.073288	167.021881
180.080582	730.650391
188.034744	152.094452
195.068115	1745.48291
197.087997	102.0
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210.090591	827.483826
223.062103	1985.279663
223.099152	78.766716
226.085587	124.77121
235.099915	98.062973
238.07048	181.075851
238.086319	14423.105469
241.107407	237.515442
245.066299	159.502548
250.086975	553.161926
251.057266	1226.431519
251.081436	195.332245
253.098267	2107.753906
264.096832	48.16132
265.074554	203.767319
265.110077	335.01355
266.081024	30371.880859
266.101654	146.665848
278.091187	266.50766
280.135132	313.561646
282.152191	101.215294
290.11792	272.152313
308.127167	830.143677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226401
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
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INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226401
SCANS=14918
65.03923	664.434875
77.039246	73.658356
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91.054604	12631.913086
91.060226	191.612061
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103.054924	378.055786
103.066711	56.922108
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106.064224	51.870872
111.043671	106.269585
115.054924	107.67067
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120.044159	821.277283
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121.028572	12699.521484
121.931793	17.420311
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128.050156	432.373566
133.028473	195.634277
133.101715	286.872131
144.044006	92.672798
146.06041	378.313843
147.035095	76.038597
147.044113	13860.47168
147.69545	25.400999
162.018921	252.661407
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266.105804	10.746202
266.187775	25.458946
276.07132	156.47522
290.079437	36.739285
294.076447	1396.478882
304.07608	100.516968
306.151306	126.270973
317.130402	44.931194
334.15448	133.229355
395.139679	30.904808
398.173065	414.135193
427.176605	52.964939
436.161469	111.406639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226403
PEPMASS=365.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=radicicol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(C(=O)O1)c(O)cc(O)c2Cl
INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3
INCHIAUX=WYZWZEOGROVVHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226403
SCANS=14920
55.054546	78.907944
67.053841	288.700531
91.05468	88.932076
95.085663	247.637054
121.064575	95.635651
126.992996	43.468655
154.989029	315.968018
163.039047	59.199329
169.005142	88.820984
173.022583	45.225349
191.033936	65.540222
196.999191	425.582245
200.995636	119.649696
210.979935	98.51442
224.995804	350.162231
227.01004	173.7491
249.036789	54.539124
252.993835	65.4058
263.013824	42.927109
278.030304	41.479252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226404
PEPMASS=362.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(+)-Butaclamol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4c3c(ccc4)C2C1
INCHI=InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3
INCHIAUX=ZZJYIKPMDIWRSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226404
SCANS=14921
35.999714	25.542721
39.024067	116.154068
41.038715	337.801117
42.033539	32.437908
43.018845	92.877174
44.049404	176.503708
53.037903	51.791054
55.054489	1232.216187
57.069481	371.889404
58.06543	134.440002
67.053513	77.085472
69.069458	1193.052979
70.063881	331.053772
71.085388	32.815674
79.054146	91.111649
83.085609	255.611526
84.080925	38.062943
91.053925	1956.945679
96.082314	33.599327
101.09613	62.63311
103.054482	88.774612
104.061836	21.91366
105.069847	667.928833
105.078033	22.377304
109.101692	25.396133
112.074928	91.361557
113.096619	91.48645
115.053802	491.025726
117.070396	407.463013
120.079407	34.551292
128.062714	94.391212
129.069595	1809.644531
129.07872	123.572121
130.064377	239.985916
131.083771	156.337524
132.080872	119.534805
132.08812	28.670763
136.112366	308.599274
141.069763	143.244202
142.075806	32.124554
142.123779	51.488071
143.072662	155.490173
143.085114	146.654221
144.080978	124.455177
145.088547	102.546532
151.134064	37.682869
153.069412	36.749245
155.084732	140.134842
156.079651	164.649292
158.097427	52.614838
162.127609	33.94836
165.067642	85.555733
167.086334	62.06575
168.081528	20.914961
168.138977	26.520222
170.095001	39.347904
178.076797	309.239258
179.077621	49.477497
179.085846	367.18277
182.095566	68.992783
183.099136	57.230053
191.086639	88.3237
192.093643	115.858093
193.096573	30.779652
202.075775	40.970459
203.082458	26.341356
204.091675	68.736977
205.100067	563.040771
207.117249	735.974976
207.12558	19.774593
216.091141	47.966507
217.097641	36.111668
217.102966	144.801437
218.106552	107.38076
219.10141	81.330521
219.117157	142.267212
220.127548	37.49548
231.115341	73.524948
232.111877	67.838028
234.122543	29.843687
234.127609	770.208496
246.128098	79.313049
247.134369	74.356483
248.144547	49.253208
249.147598	38.815281
260.138885	61.758591
260.145447	188.958817
262.159668	440.976196
286.161865	50.154957
287.167511	91.710899
288.173553	61.012913
288.179474	22.072256
304.170288	30.483648
306.184479	38.485016
316.206421	69.694557
342.210175	72.208855
342.221619	882.838867
342.245392	27.70792
344.21936	59.500156
344.226654	51.204372
344.237549	9372.62793
344.247681	26.203482
344.258392	93.822815
346.227814	57.104664
346.237793	56.98204
347.216095	24.71092
361.236267	26.348297
362.201935	40.184738
362.231079	59.535217
362.248108	32217.546875
362.271545	241.065674
362.553284	21.277119
363.161163	22.760569
363.234619	38.739162
363.369659	29.893774
364.244781	37.577633
364.497467	22.408882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226405
PEPMASS=507.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bemcentinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2
INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)
INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226405
SCANS=14922
72.081001	312.614929
131.08371	45.419487
141.069992	59.842834
143.070984	96.433258
155.0849	68.516426
158.096558	162.732071
394.201569	44.96476
408.187347	91.222687
408.194214	68.62999
436.224213	2531.828857
436.244873	46.270905
437.213715	51.510742
507.298035	1283.210693
507.314026	20.231146
508.294495	110.267929
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226406
PEPMASS=359.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tribendilol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12
INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)
INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226406
SCANS=14923
39.022743	250.742416
39.025398	72.844147
41.025639	286.264069
41.039165	465.036499
42.033863	2270.19751
44.049553	1350.292969
51.022511	208.282074
52.031322	660.853088
55.01833	58.00663
55.054329	1153.617798
56.04948	13551.707031
57.033157	597.511536
57.050129	297.953094
58.065281	964.179504
63.023193	126.348938
65.038536	1639.442017
67.041229	302.090424
67.054314	175.935516
68.049606	1965.002563
68.058495	55.962177
70.064865	650.590942
72.080299	241.186768
74.059692	441.997101
77.038094	3275.19751
77.048615	73.510094
78.033913	1289.948364
79.054031	2101.999023
80.0261	141.90889
80.049217	4377.646973
81.03331	1093.798462
81.070061	52.110184
82.06485	5310.13623
84.080467	1836.356934
86.059341	819.716064
89.038269	272.629578
90.033585	518.50885
90.046707	93.996544
91.054047	5656.530762
92.024422	94.530327
92.049171	589.433228
93.03334	1357.234863
93.046516	72.037621
93.070084	603.692261
94.064995	680.070801
95.049187	1924.275146
95.060135	80.066116
100.075729	5224.832031
100.084816	109.408478
102.091606	253.671204
103.054085	622.77063
103.063431	74.140091
104.047989	257.68573
105.034302	76.993217
105.044693	64.245598
106.02845	2369.98999
106.064888	1417.770264
107.027298	57.638313
108.055977	310.00528
108.081154	145.158432
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109.050552	144.10759
116.049782	523.741516
117.056938	1429.788086
119.048988	820.21582
120.056999	208.631271
120.079674	163.295609
121.028214	395.873138
121.064781	830.781494
123.043694	950.283142
124.039825	82.964973
124.053909	324.117523
128.051926	161.281021
129.06958	95.579239
132.079773	166.081604
133.052261	437.910553
134.060684	701.816467
135.042587	4030.049316
136.050461	21117.576172
136.065491	312.274384
136.081284	118.63813
143.061676	65.084831
144.080933	69.264214
145.078735	81.248795
146.060181	1504.884766
147.053116	132.607025
148.05011	542.517151
148.059845	96.603767
149.048569	58.62196
150.066437	369.269653
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154.065277	68.716377
157.066376	53.163143
161.107376	123.332497
162.065704	3909.32251
162.091263	129.986435
165.071304	204.129761
166.085312	128.643509
168.079544	93.962265
174.066452	1989.811523
175.086365	57.501133
176.081772	90.764938
178.061844	1002.479614
180.080399	218.142059
180.101791	2333.560547
182.057602	53.899868
183.044785	54.714275
183.068893	176.728226
185.061295	70.187965
191.092163	1436.221191
192.076645	4378.589844
193.062775	60.561234
194.059967	92.852234
196.077454	279.066284
198.057983	81.654137
199.07309	63.859119
206.117386	1583.042358
208.076035	354.428223
210.064682	109.588814
210.090073	391.12088
212.071564	278.012268
213.084442	117.528999
213.098755	154.486542
215.072113	137.87767
217.107651	516.62085
220.076294	52.45348
221.05954	90.218475
221.083984	60.934349
221.102966	184.13797
221.111237	91.96376
223.063232	160.738693
224.070496	238.550522
224.126846	431.324585
225.092255	58.615631
225.111115	65.461243
227.059174	180.269119
227.09314	140.687241
229.077896	81.597168
235.119324	2973.92627
236.070663	192.059402
238.085388	585.261292
240.101547	174.055649
241.075348	229.2836
242.080948	301.776794
252.09935	63.865574
253.07283	79.57692
253.088028	51.835491
255.089859	351.94873
270.113861	205.045471
298.126221	65.154625
359.17215	2912.85083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226407
PEPMASS=381.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tribendilol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1OCCNCC(O)COc1cccc2n[nH]nc12
INCHI=InChI=1S/C18H22N4O4/c1-24-15-6-2-3-7-16(15)25-10-9-19-11-13(23)12-26-17-8-4-5-14-18(17)21-22-20-14/h2-8,13,19,23H,9-12H2,1H3,(H,20,21,22)
INCHIAUX=ZYRINAZRTBCAEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226407
SCANS=14924
56.049286	369.788452
136.048981	103.028786
146.034073	224.377411
157.025635	1039.777222
170.033539	194.309708
187.061172	166.261459
200.043411	832.898743
213.074905	94.028786
214.061417	185.612473
224.129837	495.345428
246.111496	941.284668
381.154205	6449.822266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226408
PEPMASS=405.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL24981 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1
INCHI=InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
INCHIAUX=NNPHPGSVPQWUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226408
SCANS=14925
39.023731	152.646896
41.03907	173.449097
56.049667	584.78302
70.065132	1470.359131
78.03334	147.627365
79.029022	796.78595
80.050461	126.385353
82.065247	117.333076
84.080429	198.342545
94.04026	407.220032
106.039833	17621.201172
107.035866	71.743416
107.060524	1002.069336
107.069664	110.819908
108.05574	313.027527
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119.061577	43.310574
121.050331	114.832199
133.050964	1431.911987
133.063354	65.982574
134.034958	2709.191162
134.052307	30.888422
134.07132	4297.689453
136.087631	176.940445
149.085617	86.697319
151.061249	30154.767578
151.07254	167.675415
151.076752	33.496685
152.046036	1085.199829
152.07756	106.544777
152.103989	92.690842
160.0755	117.375679
161.083649	268.290009
164.082123	89.017166
168.019562	193.708023
179.063644	82.838913
179.092773	59303.582031
179.109451	315.501617
179.115662	39.806644
179.480576	32.625462
179.806488	14.821838
180.053787	35.211193
180.265457	38.022961
180.381271	15.954818
181.808121	25.080233
196.052231	101.048691
224.073212	170.38681
227.095337	189.837662
239.093765	578.218994
241.093613	223.080017
267.125702	793.240234
405.17981	2703.941895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226409
PEPMASS=427.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL24981 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CCN(CCCNc3nccc(C(N)=O)n3)CC2)cc(Cl)cc1
INCHI=InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
INCHIAUX=NNPHPGSVPQWUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226409
SCANS=14926
76.698853	11.0
151.060455	306.0
152.432724	33.0
179.092255	322.140869
179.109756	109.0
237.106522	92.0
401.595184	73.0
427.15918	170.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226410
PEPMASS=591.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226410
SCANS=14927
362.198486	92.31002
591.228943	2348.283936
591.256958	19.020226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226411
PEPMASS=569.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226411
SCANS=14928
56.049919	39.862362
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70.065109	731.009888
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221.095718	164.375732
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230.042999	120.415955
230.04657	25.070511
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236.118515	5787.85791
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239.030655	16.561228
253.146545	90.484108
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305.176392	41.094124
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323.209717	72.029846
336.133026	70.57605
336.142853	31.992758
340.213593	140.979538
354.143127	5125.759277
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380.160828	32.102406
533.233704	23.853642
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551.26709	38.460945
552.272644	10.978016
552.300232	28.128712
553.221069	53.282143
555.235352	14.065645
569.248535	770.270325
570.245178	118.389359
570.257935	155.947998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226412
PEPMASS=292.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carprazidil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cc(N2CC=CCC2)nc2nc(=O)on12
INCHI=InChI=1S/C12H13N5O4/c1-20-11(18)14-9-7-8(16-5-3-2-4-6-16)13-10-15-12(19)21-17(9)10/h2-3,7H,4-6H2,1H3,(H,14,18)
INCHIAUX=LIQCCUFOYBAGQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226412
SCANS=14929
39.022724	100.391136
42.033718	481.868408
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44.049911	71.807571
53.013638	155.567642
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53.996807	123.382271
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55.02914	715.431763
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65.013008	74.689919
65.038467	367.224854
67.028725	544.706238
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69.045113	793.919312
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113.031715	43.346001
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119.034561	828.315735
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133.014618	30.676935
133.03981	47.776924
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135.029785	1931.731079
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135.053421	78.137077
137.046295	552.629639
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138.041016	61.842171
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148.035431	15.67262
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149.046677	170.821274
150.01828	68.714867
150.041199	520.280945
150.077362	46.998718
151.048569	1412.9104
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153.042465	81.458961
156.056473	18.983154
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157.063232	20.138367
160.063263	36.098953
161.045822	288.966309
161.081833	170.206421
161.089661	95.018692
162.040741	1359.129517
162.063675	74.839165
163.096741	15.214392
165.03949	154.654312
167.054688	258.067261
171.068237	76.833664
172.04982	85.617325
173.08287	178.697556
174.053406	29.710428
174.065155	113.794411
175.046921	257.750885
175.074829	34.860664
183.075882	123.99707
187.060089	269.752777
188.057114	638.720398
188.092331	93.985832
189.013504	20.670782
189.07695	893.588562
193.070587	54.948814
194.061707	21.971609
194.068634	387.128204
195.081177	29.598122
199.061478	91.668327
214.072098	298.764832
216.080139	32.511223
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216.106522	17.362484
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221.096527	37.437923
221.104141	243.208969
238.057098	53.588818
248.115326	92.025429
260.079803	136.658218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226413
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159547 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCC1CCN(CC2=Cc3ccccc3OC2)CC1)Nc1ccccc1
INCHI=InChI=1S/C24H29N3O2/c28-24(26-22-7-2-1-3-8-22)25-13-10-19-11-14-27(15-12-19)17-20-16-21-6-4-5-9-23(21)29-18-20/h1-9,16,19H,10-15,17-18H2,(H2,25,26,28)
INCHIAUX=LIGPGHOCLNHZQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226413
SCANS=14930
43.0182	43.979977
82.0662	64.703278
91.054054	4312.291504
103.054771	136.669388
110.059616	94.902733
110.096107	86.326431
115.046814	66.385643
115.05381	9811.880859
115.061203	90.888695
115.066345	150.859695
116.018585	15.712428
116.069061	49.872696
116.402458	21.16054
117.070015	18978.742188
117.082298	194.315918
117.881821	12.495999
127.054199	1999.689575
127.122772	153.425888
144.059677	99.991745
144.900436	52.394608
144.990891	49.559555
145.04129	137.442062
145.053009	105.796295
145.064545	79287.929688
145.079254	477.302582
145.138748	29.806805
145.414337	23.280916
145.423874	40.945141
145.463242	22.724028
145.749023	21.673248
145.837891	43.436428
145.852219	13.28028
145.998734	14.233374
146.048645	18.839231
146.056625	31.958202
146.23732	22.426321
146.283539	11.641934
146.327942	34.558941
146.768005	43.035801
147.074219	65.067093
153.102509	174.305252
155.060287	286.683014
155.117615	68.112022
246.159698	90.117447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226414
PEPMASS=441.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GMC 1-169 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Nc3c2cc(OS(=O)(=O)C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C19H19F3N4O3S/c1-25-8-10-26(11-9-25)18-14-12-13(29-30(27,28)19(20,21)22)6-7-15(14)23-16-4-2-3-5-17(16)24-18/h2-7,12,23H,8-11H2,1H3
INCHIAUX=XKXPMSXRABANAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226414
SCANS=14931
42.033958	670.160095
56.049377	106.890533
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69.057442	51.988338
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168.06636	149.381195
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276.113525	1367.732422
293.132019	71.444244
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305.141083	80.830978
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441.119873	3547.969971
441.138672	30.340879
441.155914	40.45826
443.114716	98.35276
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226415
PEPMASS=500.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226415
SCANS=14932
249.055161	80.886032
419.135925	112.950371
500.16568	515.160828
501.171204	19.609972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226416
PEPMASS=478.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-346086 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc2c(cc1)CN(Cc1ncn[nH]1)CC2)c1ccccc1-c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
INCHIAUX=WNDIAFXQKOHFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226416
SCANS=14933
42.034348	61.317772
55.028782	227.210098
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111.139412	13.238559
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115.051727	29.073124
120.079628	82.012451
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131.071762	17.844511
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142.065079	35.357674
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180.054779	40.054893
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382.139618	336.016388
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418.165955	11.918648
438.171539	34.850231
458.181824	42.087284
460.17334	17.213762
476.173309	111.402962
478.184723	1068.927246
478.20813	35.572418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226417
PEPMASS=511.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altiratinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1
INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226417
SCANS=14934
41.039024	615.275024
69.033409	3805.640625
94.052597	452.667419
95.012222	102.733437
110.041252	108.282608
133.046417	368.892181
139.035461	70.990799
148.019318	333.132751
160.055588	749.756775
188.050537	2042.685059
188.067917	26.574791
206.060669	5350.182129
238.079193	1232.550903
239.062637	118.108444
264.058868	663.775085
288.093079	183.087952
306.104645	5726.694824
315.05603	372.814575
332.08429	4905.407227
332.096039	158.355499
333.072601	28.791412
357.116882	35.093575
358.07782	536.229614
380.104095	90.654655
382.100922	606.567688
400.110443	1826.547363
443.132233	4354.273438
444.113861	142.081223
469.110596	97.371445
493.146942	1194.470459
511.158264	5598.663086
511.195923	53.399475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226418
PEPMASS=533.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Altiratinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1nccc(Oc2c(F)cc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)c(F)c2)c1)C1CC1
INCHI=InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
INCHIAUX=GNNDEPIMDAZHRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226418
SCANS=14935
378.103638	181.023529
533.120239	52.711113
533.1427	444.063385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226419
PEPMASS=393.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CI-949 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)n(-c1ccccc1)c(C(=O)Nc1n[nH]nn1)c2OC(C)C
INCHI=InChI=1S/C20H20N6O3/c1-12(2)29-18-15-11-14(28-3)9-10-16(15)26(13-7-5-4-6-8-13)17(18)19(27)21-20-22-24-25-23-20/h4-12H,1-3H3,(H2,21,22,23,24,25,27)
INCHIAUX=JPTSIWRGXIZEOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226419
SCANS=14936
77.038635	657.875854
90.033432	92.543213
92.02607	257.888245
104.048973	409.200775
105.032997	881.278809
107.048622	168.086426
112.025154	636.629761
117.021538	143.988953
130.028107	286.625732
132.043625	246.833649
135.044632	276.762177
145.04068	175.809616
160.040298	268.765411
167.072571	856.785095
175.052185	82.953217
180.078278	133.992859
195.068588	1087.74646
206.061111	94.946068
207.070358	243.294998
209.083801	301.657562
212.10965	138.848602
223.062363	1056.115967
225.078751	228.966858
235.087692	85.402863
237.117279	128.892136
238.070282	63.93502
238.086426	8044.418945
240.331787	36.96751
250.08786	297.307159
251.058899	570.30365
253.097321	787.151917
263.06665	118.241066
265.101105	53.482132
265.110931	95.467834
266.081329	14947.280273
266.101715	167.807007
278.092834	321.345032
290.119904	85.751785
291.088226	156.697861
291.122986	149.647171
308.127747	577.339844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226420
PEPMASS=482.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226420
SCANS=14937
49.547291	34.635708
55.018234	197.987747
65.038933	708.186768
77.038979	79.570068
91.054039	11455.759766
91.065979	68.200165
93.033699	691.953186
93.039246	50.292297
103.053993	535.84491
105.070465	82.019722
107.086342	46.067677
111.044098	276.189697
119.029922	25.80862
119.048599	2842.47876
119.056351	108.199051
120.043701	514.009033
121.028343	11470.330078
121.963036	13.309386
128.050812	261.811951
132.049728	44.332645
133.028992	93.539543
133.100525	162.473618
144.05632	60.395782
146.023651	79.879326
146.058884	142.416016
147.044067	12887.540039
148.055679	10.27443
148.375015	18.753521
149.134521	57.449741
162.019348	100.985664
172.039886	278.553223
175.039093	2945.898438
176.918549	21.116062
181.06514	73.009605
195.082367	94.677185
200.036514	151.45079
205.091568	54.583183
223.073853	76.213692
223.080505	59.899677
224.070511	221.627319
229.042175	30.862446
237.081451	93.441154
238.051437	102.354355
248.072235	158.658951
250.090881	68.290962
251.072266	197.965118
253.122528	506.035919
256.051483	46.447765
266.080444	1862.763794
266.106354	47.160343
276.063629	66.964127
276.070496	44.033562
277.075653	129.003601
293.067719	120.17791
294.06369	100.512047
294.075989	1455.926147
305.075134	53.694073
307.152222	50.754025
334.155273	60.31115
398.177795	87.091171
426.167999	58.107986
436.157166	52.699654
436.170776	166.021393
437.15155	123.768883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226421
PEPMASS=504.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pranlukast [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1c2oc(-c3n[nH]nn3)cc(=O)c2ccc1)c1ccc(OCCCCc2ccccc2)cc1
INCHI=InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
INCHIAUX=NBQKINXMPLXUET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226421
SCANS=14938
59.059101	23.0
81.03347	123.0
82.074539	127.0
105.033775	74.0
107.084717	23.0
109.099701	109.0
173.130035	105.0
181.122757	114.0
189.08844	50.0
197.135147	92.0
315.196198	116.0
349.125183	78.0
417.300446	11.0
430.232697	100.0
503.272522	83.0
503.290131	55.0
505.314636	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226422
PEPMASS=300.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1
INCHI=InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
INCHIAUX=FACMWMBWGSPRKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226422
SCANS=14939
42.034309	3760.970947
42.038715	144.054352
43.031902	88.728851
44.049797	377.361389
44.979473	532.014832
55.054218	254.990326
56.049606	2137.671387
57.986824	76.755005
58.065132	9374.697266
58.071079	83.074043
65.038902	350.520813
67.042259	352.204163
68.036446	236.627213
68.049278	511.609314
69.044975	1037.130615
69.056702	99.500885
69.06308	84.669334
69.974709	91.804962
70.065285	1873.773926
71.990089	825.507996
72.080032	77.73925
77.038666	581.478455
80.049431	361.776489
81.044876	635.421204
82.065041	2453.38916
83.060562	1102.966309
83.065704	150.71051
84.056404	372.921082
84.080673	5571.818359
85.076683	668.486816
90.046188	106.503868
91.053589	272.988678
92.049248	172.222229
93.044716	279.855316
93.057495	212.697037
94.040283	479.063324
94.053467	167.553284
96.055405	136.569275
96.985703	75.61042
97.075928	1046.184814
98.072098	183.400101
98.083855	2111.929688
99.001587	913.01709
103.041611	177.01326
104.049782	767.609009
107.060081	447.255737
108.003006	415.9935
108.055466	429.87265
109.010956	1237.48291
109.076729	914.393677
110.071312	512.39093
113.017052	101.635773
116.049881	623.574524
117.043388	102.223953
117.056976	3750.758301
118.054092	196.202606
121.010521	952.129761
123.067467	83.417923
124.022118	426.968628
124.086533	249.510406
128.050812	171.425949
129.046188	124.183403
129.0569	295.9758
130.053589	68.443726
130.065231	702.891357
134.006668	1125.25293
136.021332	1132.642822
141.044144	120.438133
142.052597	338.73761
143.06041	474.646454
144.054825	127.453583
144.06691	534.77948
146.006882	558.977478
146.014359	75.88578
148.021561	5740.532227
150.019958	153.505829
150.037201	464.726807
150.102707	123.454826
151.096191	165.974564
155.059158	130.678864
156.056381	210.642227
156.068314	515.724976
157.062653	309.097168
160.021988	545.378296
161.015961	801.327148
162.038086	802.611938
169.065094	648.671814
170.071915	920.769714
172.023697	66.027306
172.086746	472.625061
173.016388	333.530121
174.037323	112.332405
175.032837	4840.086914
175.044998	70.561768
176.051971	87.624252
177.049316	94.497208
183.078903	818.550842
184.087219	1740.270386
185.08371	201.916534
186.102661	1290.926758
187.019424	87.505394
187.031815	134.268539
188.027786	828.245056
188.040665	207.499786
189.047913	1985.314087
197.081818	1147.862549
197.097885	68.568748
198.080704	124.029442
199.097427	1080.433716
200.027466	448.483215
200.117828	1383.090698
201.048874	80.581863
202.043137	4811.480957
208.074158	238.885178
209.083939	1154.463867
210.08989	3017.330322
210.104462	97.046036
211.097412	23285.277344
214.042053	288.123749
215.036011	215.891312
215.050827	616.223633
216.058853	2709.203613
225.111816	185.478912
226.042648	326.895721
228.057526	106.548912
229.056107	283.287872
232.09111	1212.593872
236.101212	68.507339
236.109131	88.051987
237.099503	92.989693
237.113297	3813.140137
237.128174	130.729004
240.058472	153.384018
241.061737	74.166069
243.069717	36097.730469
243.089081	238.099396
245.064148	393.096893
252.127548	71.238838
268.155365	1029.726685
269.085114	4660.75293
273.116913	116.643311
298.115112	211.766586
300.126617	4826.17627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226423
PEPMASS=363.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXETIMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226423
SCANS=14940
39.003021	50.628395
41.039547	183.547592
42.034588	132.409363
53.038303	92.80304
55.054428	656.518005
55.996952	95.707825
56.049507	619.384521
57.029816	40.588627
63.023071	343.111237
63.13044	56.104603
65.038803	10111.550781
65.044731	293.022858
67.054451	160.973602
69.05751	98.103348
69.06926	124.759628
70.064987	248.349777
80.049538	569.763977
81.053917	162.88002
82.065323	29868.470703
82.075981	232.646179
83.157501	48.478863
84.080872	5158.277344
84.087502	80.146538
86.567924	29.618341
89.039085	114.770744
90.690025	56.01133
90.885292	154.960739
90.939583	57.389069
90.947662	120.865608
90.957153	90.607819
90.973633	33.524754
90.993423	116.184502
91.016823	96.706299
91.024841	227.427292
91.035423	303.168182
91.043716	271.46933
91.054863	419394.8125
91.065788	28026.126953
91.111259	27.054268
91.135178	335.910797
91.183662	55.836147
91.208405	34.349487
91.283989	33.843319
91.324516	326.36853
91.331177	1298.830444
91.337173	1311.055542
91.342667	125.71801
91.492714	36.781364
91.593773	28.30649
91.667564	46.362667
91.760262	27.24712
91.818291	30.17046
91.836761	72.3106
91.845367	32.15958
91.855042	32.755268
91.954178	32.342144
91.9776	46.122498
91.986206	74.817032
92.003952	40.497665
92.012909	72.015144
92.025764	31.859673
92.069969	60.584332
92.128265	26.633099
92.188171	55.666893
92.368813	34.354797
97.088387	174.473297
98.096619	4507.321289
104.049118	232.291794
105.054901	57.345459
105.070236	1495.00061
106.074753	82.865425
116.061531	271.085083
117.070236	733.163086
118.064911	638.557861
120.0812	943.271851
129.06694	261.182922
132.080734	5314.19043
146.096497	1254.573242
147.100159	81.955559
147.107727	52.953644
160.112701	1205.111938
160.123016	102.867004
169.102478	156.590027
172.07901	62.535915
172.111771	1883.425293
173.114944	96.489082
174.127533	6326.166992
184.111267	193.242783
228.138687	80.518684
256.133423	810.909729
257.133514	86.356339
271.14444	1890.399902
272.145691	288.28244
334.183228	53.168049
335.209595	214.302612
336.217865	228.173996
357.383362	57.397652
361.191833	304.704315
363.163208	118.963097
363.17569	84.484863
363.207397	96370.804688
363.230743	3304.141602
363.759735	67.074638
363.771942	260.723206
363.929138	77.9916
364.472168	43.425526
364.614594	25.633055
364.776917	29.743361
365.061218	37.875977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226424
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metipranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C
INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226424
SCANS=14941
28.214659	11.0
39.196346	11.0
40.521046	11.0
42.034588	60.0
43.026058	120.0
49.787788	32.0
54.815887	95.0
55.054527	92.0
56.04969	753.0
62.321991	11.0
70.525726	11.0
73.084923	101.0
74.060265	202.0
79.053505	91.0
98.098541	82.0
98.12188	79.0
100.110794	70.0
100.482002	39.0
105.073784	106.0
115.054825	91.0
115.523636	11.0
116.107597	206.0
119.08728	202.0
124.097321	21.0
137.0952	101.0
149.0961	84.0
153.090363	97.0
163.110214	127.0
165.088287	178.0
176.074463	91.0
176.082794	235.0
179.107208	446.0
190.119553	134.0
191.108017	681.0
207.10144	11.0
209.113388	98.0
231.102982	81.0
233.113831	215.0
310.199646	368.0
310.209778	85.0
367.381134	20.0
515.77832	11.0
665.564331	11.0
1032.85498	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226425
PEPMASS=276.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=95999-12-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(cccc2OC)C1C
INCHI=InChI=1S/C18H29NO/c1-5-12-19(13-6-2)17-11-10-16-15(14(17)3)8-7-9-18(16)20-4/h7-9,14,17H,5-6,10-13H2,1-4H3
INCHIAUX=BTOJYCTUJJHANF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226425
SCANS=14942
36.45113	77.873604
38.015583	120.604294
39.023479	183.604523
41.03891	471.274597
43.018612	66.591415
43.054317	338.702972
55.053768	231.417542
57.070053	165.05954
59.048706	167.324814
60.080788	575.339478
60.263138	77.216682
65.038902	275.939484
67.054352	1054.731201
77.038948	1491.827515
79.053719	851.791382
90.047569	146.954422
91.053993	9072.916016
91.063705	113.670998
93.069603	556.841003
102.127647	1420.231201
103.054024	2942.392822
105.043999	242.87236
105.070114	5263.673828
107.049232	1890.729004
108.723839	34.742176
115.054367	2525.510742
115.069023	42.670372
117.069992	4593.22998
117.079659	88.105385
118.040443	215.294067
119.049309	811.199341
119.086472	545.007507
121.064911	11145.583984
121.0755	60.424149
122.128403	31.445541
127.055214	461.300873
128.0616	4358.820801
128.075165	126.588806
129.063156	37.646782
129.080673	37.538128
130.078659	479.681458
131.049026	4953.63623
133.064529	3425.844971
135.080048	1364.902832
141.069702	674.860291
143.085449	1650.338867
144.058426	521.119324
145.065125	7422.142578
145.092194	57.935757
146.072388	8102.624512
146.084824	17.771046
147.111481	25.410845
155.059372	144.959305
156.064743	79.430298
158.072815	1317.129272
160.087784	10556.191406
160.105453	57.493294
173.095871	812.388855
175.11171	41699.5
175.126892	149.727463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226426
PEPMASS=386.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mavacoxib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
INCHI=InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
INCHIAUX=TTZNQDOUNXBMJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226426
SCANS=14943
69.033195	35.722118
75.022789	434.797729
79.98011	383.761841
95.028877	39.766182
95.03405	44.973907
117.056442	252.217896
121.045639	162.371796
122.039894	136.393356
126.027672	145.907166
134.040192	94.65036
146.039932	82.317711
165.039429	241.411224
184.037598	119.555489
287.07431	205.657394
305.065979	257.301605
307.0849	577.396545
366.051178	1150.909302
386.057648	1986.837036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226427
PEPMASS=604.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226427
SCANS=14944
134.095871	3773.3125
136.074799	1296.984741
207.113297	309.715729
219.110519	216.707535
235.109436	532.700012
238.893906	10.770932
293.134705	72.519745
313.156555	230.688858
453.215759	206.203857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226428
PEPMASS=626.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226428
SCANS=14945
109.048561	125.922241
122.046722	11.275683
123.053253	51.405361
181.083801	86.876068
201.837326	25.656
271.107178	82.922958
287.12384	220.444809
419.165527	142.629791
447.201843	1269.549927
455.212677	139.820801
492.220947	253.404892
518.23999	353.094727
532.255005	21.435497
536.266418	12.324551
561.834534	28.257505
562.263916	7196.09375
562.294678	222.442551
562.322449	14.53924
564.65509	23.685116
611.237244	156.165939
626.263916	2406.644531
626.283813	122.239677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226429
PEPMASS=471.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Minnelide free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OCOP(=O)(O)O
INCHI=InChI=1S/C21H27O10P/c1-9(2)19-14(30-19)15-21(31-15)18(3)5-4-10-11(7-26-16(10)22)12(18)6-13-20(21,29-13)17(19)27-8-28-32(23,24)25/h9,12-15,17H,4-8H2,1-3H3,(H2,23,24,25)
INCHIAUX=QROUIGQWVUTWFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226429
SCANS=14946
43.017818	47.61903
43.054104	172.692703
70.03817	72.909874
91.054611	164.13237
95.050018	98.711494
105.068382	81.952744
119.084671	66.509758
123.043457	69.337952
142.076874	101.974121
147.043152	88.681999
147.082138	95.814613
149.094177	71.739838
153.089355	79.106995
157.10199	143.569427
172.120529	57.443455
187.07431	78.027916
199.076599	122.701698
201.093536	70.831581
267.098022	37.476849
267.136566	63.688293
273.113098	619.487671
279.135681	71.75901
283.134003	87.701775
297.146576	107.202858
299.129333	44.804451
343.155853	128.096313
373.162811	95.072868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226430
PEPMASS=475.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226430
SCANS=14947
48.995369	35.137108
53.038658	4273.137207
53.045486	66.227348
53.253014	19.502754
55.017242	95.057793
55.340054	58.894936
77.039055	67.055138
80.868996	92.543076
80.931358	79.543968
81.023148	58.638718
81.033554	132187.078125
81.04435	3625.172852
81.109718	42.739952
81.288429	12.157524
81.294678	352.906189
81.300133	285.26532
81.346901	14.462952
81.556587	27.396355
81.593666	29.843176
81.644798	42.048466
81.651642	12.899868
81.668777	44.556282
81.690681	10.522472
81.715004	13.645606
81.724045	22.247654
81.784004	31.730806
81.841835	19.493465
81.863297	31.988424
81.890999	13.027249
81.974838	11.109235
82.024101	20.521181
82.080101	23.392519
82.136887	26.117605
82.226006	11.575558
82.319191	16.792984
82.386978	25.215967
82.412979	15.029222
83.044319	113.169083
92.02504	85.515228
94.03994	180.318649
107.048889	147.471725
109.050583	86.446335
115.051453	17.82402
119.034943	2990.110352
131.050369	70.869545
132.080795	150.880096
135.747925	87.386124
135.951355	25.031162
135.975723	22.948732
135.985229	36.648148
136.033127	215.414673
136.046692	107.716492
136.061905	161030.640625
136.07579	3029.091797
136.329926	22.709101
136.400818	263.800903
136.40834	170.169342
136.545898	28.112589
136.649979	20.677149
136.660934	14.798319
136.682297	11.180525
136.726959	16.716497
136.76413	20.814402
136.8125	42.781879
136.824081	12.899868
136.845917	10.929516
136.869354	16.349798
136.8909	29.429134
136.924164	20.3995
136.949707	22.281231
137.021149	27.689978
137.036606	17.938599
137.045502	194.422928
137.059021	1111.854492
137.188583	24.021467
137.225555	25.844915
137.276031	23.727125
137.305481	26.498854
137.330444	48.235767
137.366455	17.942705
138.032074	357.412384
138.123825	16.229799
138.252502	30.540422
148.063049	100.186768
166.026047	131.978577
169.004974	565.45929
170.007935	62.925186
173.096542	72.187241
184.017517	164.692856
186.031937	278.250183
194.035736	65.541084
198.030945	78.142807
212.046738	1312.060913
216.088196	1333.367798
217.042068	67.998482
217.082565	15.605847
235.052399	210.268021
237.031738	1024.528076
252.08017	69.674324
262.062866	38.966396
263.047546	181.318405
280.073975	783.257935
281.075439	115.809013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226431
PEPMASS=497.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226431
SCANS=14948
65.135361	11.0
81.033424	589.0
143.035538	103.0
160.013138	57.0
165.218323	11.0
217.089508	114.0
238.06926	158.0
362.078033	80.0
363.166718	11.0
424.588165	11.0
492.602875	11.0
525.972473	11.0
797.312195	11.0
1090.617676	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226432
PEPMASS=445.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=931409-24-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)
INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226432
SCANS=14949
32.134644	151.0
41.03857	143.0
44.049435	245.0
44.058273	111.0
56.049511	1013.0
57.068882	144.0
58.06538	292.0
58.465515	94.0
59.721138	45.0
65.039062	114.0
67.054337	360.0
68.99749	105.0
69.069427	1072.0
72.082703	154.0
77.037727	297.0
79.055161	458.0
79.060486	63.0
79.067467	93.0
81.069183	390.0
84.081398	120.0
90.143433	101.0
91.029869	104.0
91.053947	7451.658203
91.065834	88.0
91.684387	39.0
92.243172	32.0
92.412193	38.0
93.809494	57.0
95.048111	184.0
103.053246	872.721985
105.034729	911.553467
105.069252	2704.409424
105.093109	76.0
105.324699	83.0
105.835052	43.0
105.941719	34.0
106.064949	509.61322
106.106674	139.0
106.654205	26.0
106.701248	51.0
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226434
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016226434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226434
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378.1091	2815.923096
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226435
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016226436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226436
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185.096603	184.414154
187.111984	363.894775
199.113647	19.076742
201.127335	152.134354
213.118317	32.833866
213.128677	81.15699
215.145401	52.679867
227.145233	129.570312
283.209076	154.705215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226437
PEPMASS=399.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)
INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226437
SCANS=14954
51.023262	301.978546
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119.06041	226.9767
120.04438	193.387466
120.050743	50.711514
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143.07576	99.654068
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152.0616	146.908173
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180.081039	996.093628
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220.84407	57.895012
220.861526	40.044559
220.899323	80.998642
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221.053665	51.00853
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221.107773	254505.859375
221.125397	9418.280273
221.228897	49.253571
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221.312057	36.559013
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221.519455	47.818684
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221.548157	690.091248
221.734512	57.501808
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221.845398	44.393665
221.861847	50.257248
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221.960434	66.553566
222.014114	63.100864
222.091125	126.263893
222.122528	145.940475
222.285706	56.855721
222.295441	55.220249
222.329849	50.898144
222.409012	38.114002
222.495102	34.812866
222.510071	52.700558
222.66011	46.041332
222.716431	61.296291
222.860321	34.368671
222.910172	33.542824
222.931824	36.082436
223.083374	48.853413
223.097076	66.241302
223.41304	32.514603
234.075516	70.124687
234.103195	50.164585
237.102448	3725.130371
237.136063	45.029022
246.10022	35.386765
247.108154	115.539597
248.118393	4825.13623
249.102615	48378.378906
266.128235	1046.166992
267.128723	170.373016
267.13681	70.619743
292.109955	666.794067
293.11261	194.03389
381.168854	110.933563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226438
PEPMASS=421.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)
INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226438
SCANS=14955
26.132215	11.0
45.903667	11.0
108.391907	11.0
118.43174	11.0
156.250748	11.0
163.575089	11.0
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221.105133	313.0
223.025864	49.0
243.092407	70.0
288.853363	11.0
417.89621	11.0
427.129181	11.0
446.269348	11.0
532.592041	11.0
581.935425	11.0
660.517151	11.0
788.096741	11.0
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887.801514	11.0
891.39917	20.0
912.226929	11.0
1099.890625	11.0
1170.666748	11.0
1201.998535	11.0
1279.372803	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226439
PEPMASS=345.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2614W94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F
INCHI=InChI=1S/C15H11F3O4S/c1-9(15(16,17)18)21-10-6-7-14-12(8-10)22-11-4-2-3-5-13(11)23(14,19)20/h2-9H,1H3
INCHIAUX=ZWKJZNQUILFRHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226439
SCANS=14956
77.038872	86.751755
81.033142	312.501862
91.053848	108.648994
92.025841	282.051392
97.010887	567.125427
97.02919	1785.503906
102.046562	295.821564
107.013809	87.010277
109.027649	531.667786
115.053223	305.095337
125.00528	100.010277
125.023048	1503.494263
127.055199	245.31691
128.062561	2179.734863
131.048126	209.106018
137.004196	104.061653
139.05484	806.616638
140.999908	158.349365
147.0271	359.061646
155.050034	122.965904
156.057083	659.05188
157.064606	1314.780884
167.049026	281.64035
171.043091	151.732834
175.020462	117.03083
183.043579	197.268799
184.051956	688.36676
185.058807	809.300415
199.038956	129.926437
203.015015	391.802643
221.041	837.047791
231.012848	308.550232
248.015289	145.301254
249.021988	625.82251
297.075195	46.505138
345.041138	3150.630127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226440
PEPMASS=367.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2614W94 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F
INCHI=InChI=1S/C15H11F3O4S/c1-9(15(16,17)18)21-10-6-7-14-12(8-10)22-11-4-2-3-5-13(11)23(14,19)20/h2-9H,1H3
INCHIAUX=ZWKJZNQUILFRHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226440
SCANS=14957
22.889933	11.0
55.054527	100.0
59.37693	11.0
66.383507	11.0
67.054451	88.0
69.070076	238.0
77.038872	100.0
78.031837	31.0
80.056519	86.0
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110.962738	101.0
116.062775	69.0
150.123871	11.0
162.128006	72.0
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281.190521	107.0
609.518921	11.0
697.17926	20.0
708.504761	11.0
886.510376	11.0
923.952759	11.0
1105.230835	11.0
1258.805298	105.0
1262.664429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226441
PEPMASS=495.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOCORTOLONE PIVALATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C
INCHI=InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3
INCHIAUX=SXYZQZLHAIHKKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226441
SCANS=14958
41.038872	469.561218
55.017754	114.306511
57.070053	24836.388672
57.078987	139.875854
57.289783	30.203766
57.564426	31.020548
57.958923	36.928509
58.1903	24.907961
67.056458	127.346748
85.063927	226.806076
91.053192	119.42894
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105.068672	168.368149
107.085419	329.235016
115.031242	123.174232
115.073151	64.000862
119.085503	366.018524
121.065041	1757.548096
128.062424	121.152824
132.057602	93.071487
133.101852	124.102745
135.080307	217.193924
139.054108	106.82663
143.069351	131.203766
145.065323	130.847168
145.101334	383.201202
147.07991	728.88623
147.094727	78.663956
147.116974	99.193924
149.096191	221.39769
149.112518	41.082195
151.112686	74.550514
161.097916	185.376282
163.072174	147.815918
167.106079	137.663956
169.064957	375.520966
171.081039	1353.371216
183.081055	159.141266
187.074295	98.755135
191.087585	125.683647
193.080521	85.632706
208.090332	166.76413
211.111938	75.755997
223.112946	89.796234
235.112335	106.745293
237.12886	442.497864
239.083664	81.101883
249.129913	150.550507
275.145447	304.581757
277.120514	82.714897
277.160156	443.291412
279.173615	185.838196
289.157654	221.967896
291.178589	154.169952
301.158142	408.418213
319.169708	515.087769
337.179932	666.806458
347.19696	90.540665
363.229553	99.305649
373.158051	332.499573
391.164124	72.020546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226442
PEPMASS=477.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLOCORTOLONE PIVALATE [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C
INCHI=InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3
INCHIAUX=SXYZQZLHAIHKKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226442
SCANS=14959
50.875282	11.0
67.054451	42.0
81.068687	125.0
109.099449	88.0
123.081131	119.0
219.172531	27.0
358.191437	11.0
416.68985	11.0
1061.928833	11.0
1228.013428	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226443
PEPMASS=300.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1
INCHI=InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
INCHIAUX=FACMWMBWGSPRKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226443
SCANS=14960
42.024082	1555.03186
44.04147	282.645142
44.97123	278.987152
53.032021	69.758049
54.027355	101.025276
56.043465	1014.458252
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90.043495	70.257759
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160.0215	275.864563
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175.023361	72.836334
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176.050156	109.94117
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182.071274	62.518631
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186.102097	457.155914
187.033539	199.728882
188.022766	78.726173
188.040726	41.363392
189.04837	1070.894165
190.042419	74.316254
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199.032089	74.143982
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202.043762	2368.584717
202.063644	38.865826
208.072006	138.838638
209.083221	312.555359
210.089294	1316.13562
211.097992	9604.694336
211.112137	206.728317
211.118637	51.963203
214.045303	253.962265
215.04158	198.841232
216.059082	1312.16333
225.111038	83.63195
226.041992	94.310028
229.05719	64.355339
232.089737	481.665405
237.113159	1766.381348
241.053314	136.228729
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245.065994	345.826935
257.085815	135.623657
268.156006	364.914001
269.085541	1827.862183
298.110901	68.924576
300.128052	2013.833618
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226444
PEPMASS=363.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXETIMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226444
SCANS=14961
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363.22876	331.909607
364.130493	45.278374
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226445
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metipranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226445
SCANS=14962
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233.117035	1273.026611
250.144012	36.385761
250.179276	37.71273
268.155029	1067.710815
292.190094	74.019646
310.200928	2703.52417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226446
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IQWYAQCHYZHJOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226446
SCANS=14963
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289.096161	199.042435
289.110382	12501.738281
289.975128	16.424103
290.606628	10.91873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226447
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amitriptyline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC=C1c2ccccc2CCc2ccccc12
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INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226447
SCANS=14964
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279.189728	20.083204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226448
PEPMASS=345.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2614W94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F
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INCHIAUX=ZWKJZNQUILFRHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226448
SCANS=14965
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226449
PEPMASS=626.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
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INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226449
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562.26416	2232.779785
626.258179	554.296631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226450
PEPMASS=604.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
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INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226450
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202.107117	212.871201
207.11264	4900.893066
207.126297	137.638458
219.112793	18385.802734
219.124619	62.50322
220.132477	113.045082
235.108078	6752.158691
235.124619	244.626999
247.108292	324.441498
249.159058	2476.208496
257.093231	329.505524
258.126526	90.68354
262.15564	443.264648
271.141846	71.522537
272.13855	250.885864
273.122559	363.505341
274.126221	120.786583
275.104034	88.942039
289.155701	144.401077
289.174652	91.425941
290.149841	5409.792969
292.128967	8162.612793
295.149109	225.586945
297.160034	1461.615845
300.131714	146.702866
306.174316	114.238281
306.182159	256.73053
307.18808	111.716637
313.158417	8444.227539
315.15033	344.016144
318.147797	652.51709
320.765015	101.536316
326.158783	110.084618
337.154694	99.297134
364.163971	296.219849
365.166962	134.522537
370.178986	1131.049683
377.218445	255.683548
382.17627	804.644897
397.195099	457.983429
406.185913	47.387299
408.190491	169.045975
418.176727	511.057953
425.221161	770.167603
435.202301	315.044556
436.20816	90.896957
442.206909	86.702866
452.233856	123.710197
453.213745	4530.049316
523.273865	299.632019
540.280029	283.091034
562.264526	408.571167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226451
PEPMASS=475.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226451
SCANS=14968
53.031567	2756.918701
58.449818	63.271145
73.237495	56.444424
80.985855	72.659042
81.005646	57.987419
81.014755	41.679951
81.03054	70485.039062
81.040947	1210.035645
81.29155	128.715698
81.838028	17.574013
107.047409	27.73402
109.050247	167.686569
115.054108	72.330612
119.034538	1574.132202
136.029358	24.774755
136.043304	67.077454
136.061356	66427.046875
136.075912	851.196167
137.004623	11.051285
137.058319	329.397614
137.092056	53.836285
166.02858	79.379478
169.007523	340.930176
212.047913	739.400208
214.060562	115.328606
216.087845	602.06604
237.032333	248.167847
263.05188	66.171463
280.067963	138.079498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226452
PEPMASS=497.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226452
SCANS=14969
81.030571	2823.356689
158.044113	96.457596
160.014832	140.77121
206.078598	150.649078
238.069992	358.404816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226453
PEPMASS=445.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=931409-24-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)
INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226453
SCANS=14970
39.012135	72.676262
41.028725	454.460388
43.04409	208.391006
44.004974	54.605293
44.040272	624.017212
55.01152	351.294739
55.047729	294.854919
56.043152	4413.166504
58.059814	689.154236
58.068138	37.552631
65.034195	248.023621
67.05011	624.899475
68.991982	144.778488
69.029465	112.290756
69.06546	2548.687256
72.07679	297.039948
77.03524	599.491699
77.041885	41.261143
77.04892	52.019093
79.051384	424.309662
81.066963	380.989716
84.079376	112.969688
91.022499	62.585171
91.040085	78.007912
91.051888	18833.857422
91.059082	157.142273
91.06427	62.529148
93.031319	54.436115
93.067596	499.211517
95.047508	1526.759155
103.052498	1622.971069
104.047966	444.490143
105.032196	2613.623047
105.042404	53.361443
105.068565	7767.286133
105.075981	93.59269
105.164185	33.650131
106.045883	66.84568
106.063423	1307.539551
107.048096	383.638855
111.042961	1293.45459
115.053383	1442.484009
115.062614	77.109291
116.04731	117.666054
116.05442	119.901199
117.068878	8964.589844
119.04908	67.372032
119.084755	6425.333496
120.080132	1074.301636
121.063889	1306.254639
122.96669	21.743803
123.043442	31304.101562
123.050819	85.076866
123.056686	174.726349
123.788452	22.255722
123.800621	32.317402
124.130486	30.781551
128.061722	158.229721
129.069107	2277.032959
130.067429	68.22538
131.070923	71.943062
131.084976	2129.731689
132.042206	70.135826
132.07901	75.854919
133.100586	836.216858
134.059219	478.210297
137.059784	216.519836
141.07045	101.416679
142.062546	33.234798
142.077118	1648.941528
144.055725	35.062317
144.093353	119.108643
145.100784	6749.171875
145.109695	119.243744
146.058807	244.99559
147.076965	63.440689
148.075516	1049.110107
149.059464	1963.324463
152.061661	47.342117
153.070618	52.044308
157.101318	11351.740234
157.115234	120.578468
158.133652	27.292583
159.106476	82.237762
159.116623	7127.056641
159.12738	87.103531
159.852829	22.060259
160.075409	539.293457
162.090561	362.992401
165.069977	534.838196
166.077255	2831.03833
166.086136	2391.068848
166.10347	39.868465
167.098648	53.176876
168.090027	270.491302
174.090744	51.595234
174.128296	1041.388916
175.098221	81.896286
175.109192	27.433828
175.123886	80.404411
176.107071	191.10788
178.077301	178.096909
179.085831	661.764648
181.1017	1899.040894
182.096909	2605.604004
182.115982	58.612747
185.095993	1468.635742
186.109329	60.895161
191.087784	53.414833
192.092484	44.925667
193.08905	52.215801
193.101074	816.18457
194.072693	1299.279297
194.092682	76.025681
195.119873	52.00444
196.119644	96.222885
202.122482	7768.222656
205.101837	147.281036
206.096069	576.793518
207.080948	832.841003
210.091629	1038.854614
211.099426	5858.798828
211.11171	58.52021
211.121155	50.689091
212.096863	263.282623
213.110931	88.618355
218.092972	78.724838
219.104355	58.53577
220.109528	121.04184
224.107498	444.51181
233.119278	73.256615
235.148209	6953.981934
236.154846	247.124481
238.12413	45.4063
245.133698	140.593185
252.176254	71.099747
262.159485	514.833618
263.145081	226.749954
280.16925	13424.668945
280.182007	37.16489
280.19281	32.370953
445.248993	174.438934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226454
PEPMASS=378.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3
INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226454
SCANS=14971
43.008411	807.898254
43.019325	193.896027
46.987877	78.359535
56.031609	104.077538
57.063782	211.312256
59.043388	104.42086
62.9846	1083.87915
62.989117	100.568039
63.930542	11.313301
65.000572	517.690308
69.029518	228.148575
69.948601	77.646851
70.035797	24901.855469
70.041985	17.512705
70.04557	182.401657
70.279007	20.721931
70.343285	11.641198
71.032921	182.556519
80.997223	1686.82959
82.037117	3738.445068
83.044998	6281.252441
84.040474	99.979881
96.054031	75.305801
115.053391	31.462969
120.994293	110.024673
129.065399	54.18232
139.03389	38.986134
140.043747	147.855621
142.079315	601.020386
145.026382	756.885864
153.053131	67.88253
159.041229	1987.925781
159.04805	95.067139
159.061417	56.771801
159.078979	114.681229
161.076187	23.939098
163.030228	19.346546
167.064697	60.945084
168.07457	118.880478
173.003326	12.403983
173.020996	5208.632324
173.029343	385.112885
173.041138	18.429451
173.057831	78.089615
174.034882	43.575203
179.067886	219.106247
183.042191	41.400253
185.055725	78.641754
186.059128	62.314293
187.073654	541.838318
189.055298	33.503334
190.057846	68.281715
191.067459	1202.342651
196.052628	115.969421
199.0728	551.970154
209.077209	93.816971
211.07338	2354.615723
211.081848	92.698639
227.067398	462.547363
229.05867	45.278263
229.083664	2253.974854
237.071091	37.117737
247.08963	92.973106
247.097504	76.603279
256.069244	939.826294
256.079376	85.260078
278.108063	169.349747
280.105591	230.56871
287.07431	47.408665
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289.071136	707.94574
289.080566	100.462189
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297.109009	74.487144
298.10672	68.933556
298.115295	1929.58313
299.134674	39.247826
309.065491	33.522335
309.076599	148.205093
378.1091	2091.629395
378.129822	46.462036
380.101257	53.949913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226455
PEPMASS=433.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-707035 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226455
SCANS=14972
215.032303	78.0
216.072266	80.0
308.029724	1100.0
308.044312	95.0
308.960175	22.0
354.21875	79.0
433.09256	68.0
433.112152	81.0
479.91275	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226456
PEPMASS=301.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHANDROSTENOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3
INCHIAUX=XWALNWXLMVGSFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226456
SCANS=14973
39.011345	27.308357
43.008568	147.536057
43.044819	39.6689
51.016914	36.470963
53.031662	72.475044
55.011265	93.617867
55.048	254.285446
57.064522	67.468956
65.034088	25.641439
67.049889	500.478363
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81.031227	10.149405
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85.062042	57.72123
91.051903	2283.724365
93.067909	2390.111572
93.075676	45.953182
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103.052292	217.029053
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119.058289	38.343143
119.084892	565.302368
121.064034	12061.861328
121.074707	77.955139
121.083344	41.199978
121.100739	355.09259
123.116119	63.824749
129.070633	74.73143
131.047516	31.401312
132.0569	171.915176
133.102036	147.171967
135.079788	405.070038
135.115952	164.992554
143.083984	43.01041
145.06424	172.554016
145.071014	34.384708
145.104584	61.715187
147.080566	740.748535
147.115738	30.037786
148.118484	49.508965
149.132187	1339.032227
155.088425	68.234947
157.066071	49.974613
158.072174	126.75354
161.094193	86.366798
161.099335	133.135971
161.132126	294.341888
163.147781	140.720123
169.099365	45.801407
171.080002	135.099716
173.096527	459.367737
175.150131	62.078251
187.112198	252.321747
189.127609	56.707684
201.126953	42.536098
213.127014	58.849136
227.143265	51.629402
243.174347	29.839783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226457
PEPMASS=399.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)
INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226457
SCANS=14974
21.627802	86.0
22.164927	71.0
37.787376	112.0
49.248077	83.0
50.007332	130.0
53.882561	61.0
56.807667	99.0
61.183369	79.0
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338.161926	78.0
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370.811279	102.0
595.538452	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226458
PEPMASS=421.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
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INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226458
SCANS=14975
99.777832	11.0
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243.092102	58.0
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288.113983	58.0
315.094147	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226459
PEPMASS=485.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6634-56-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)O)(c1cc(CN2CCOCC2)c(O)cc1)c1cc(CN2CCOCC2)c(O)cc1
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INCHIAUX=JWNUBAIGCVTLMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226459
SCANS=14976
181.085678	99.0
224.136429	115.0
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424.273621	111.0
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483.293976	73.0
485.219086	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226460
PEPMASS=300.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pentiapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3ccccc3Sc3nccn23)CC1
INCHI=InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3
INCHIAUX=FACMWMBWGSPRKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226460
SCANS=14977
42.033726	1543.29541
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214.041306	178.088165
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225.11087	127.330879
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242.067108	63.921898
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243.0914	70.127548
245.065063	215.549347
245.78334	26.414539
268.156006	493.34729
269.086212	1520.689209
270.097687	42.02515
300.127258	1681.904785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226461
PEPMASS=310.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Metipranolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Oc1c(C)c(C)c(OCC(O)CNC(C)C)cc1C
INCHI=InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
INCHIAUX=BQIPXWYNLPYNHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226461
SCANS=14978
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268.154327	372.087494
292.190063	34.232262
310.192352	99.954567
310.200806	2139.356445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226462
PEPMASS=289.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tetrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CN=C(C2=CCCCC2)c2c1ccc(Cl)c2
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INCHIAUX=IQWYAQCHYZHJOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226462
SCANS=14979
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289.109894	12428.59375
289.130341	138.388855
290.106079	54.12146
291.066254	37.84314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226463
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KRMDCWKBEZIMAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226463
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165.069977	322.38205
166.081406	15.431147
167.085556	78.592194
178.077423	1538.993408
178.09079	19.058069
179.077087	23.137751
189.070053	122.563004
190.078659	352.385651
191.085266	4025.196045
191.09697	51.178745
191.105667	31.992004
192.087143	149.412094
193.109451	26.545689
194.104706	113.35186
202.075607	176.057236
202.080902	35.379986
203.07132	22.545336
203.077744	23.913795
203.085815	1015.669861
204.114777	31.581095
205.10054	1974.219482
205.109711	26.474787
206.099075	53.652134
207.120621	47.946632
208.120071	22.748573
215.083862	57.445442
215.091797	23.281752
217.102448	327.340881
218.108917	2484.317139
218.121445	27.199331
219.061203	10.256432
219.104706	26.309977
231.112122	26.880554
231.118362	123.889709
233.12381	53.847656
233.132431	2938.553955
234.144638	67.687538
278.191437	788.378174
279.1987	19.006769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226464
PEPMASS=345.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2614W94 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Oc1cc2c(cc1)S(=O)(=O)c1ccccc1O2)C(F)(F)F
INCHI=InChI=1S/C15H11F3O4S/c1-9(15(16,17)18)21-10-6-7-14-12(8-10)22-11-4-2-3-5-13(11)23(14,19)20/h2-9H,1H3
INCHIAUX=ZWKJZNQUILFRHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226464
SCANS=14981
81.033394	349.469208
97.029289	836.460815
109.028297	224.231354
115.054375	350.219116
125.023163	521.71167
128.061981	1138.685669
131.047318	134.99733
139.051178	101.263481
156.056046	289.48642
185.058502	447.262177
199.040115	70.007263
249.022217	195.780304
328.03891	218.479919
345.041443	1252.763794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226465
PEPMASS=604.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226465
SCANS=14982
44.049557	172.518417
60.044453	1063.315918
72.080429	108.945312
88.075211	386.828705
91.054031	911.689331
98.060127	368.555267
116.069878	1596.912109
118.064789	96.39119
119.047928	1153.564331
119.072517	817.226746
125.070541	102.800224
129.065323	321.621704
132.081528	613.067627
134.026581	119.083176
134.096344	81440.671875
134.110519	1066.583374
134.796021	17.045197
134.862991	38.009495
135.047424	770.902405
135.201935	25.718193
135.296753	52.645653
136.011658	35.818077
136.075684	30172.464844
136.091232	327.412445
147.043915	220.828705
148.076523	320.794159
152.072998	4417.794922
154.068909	171.764526
162.091125	510.655396
174.091049	220.898087
191.117767	9026.988281
207.112732	4475.075195
219.112717	13180.494141
229.099915	81.162933
235.107117	3822.479004
246.123749	104.410179
247.104538	300.394745
249.159271	1428.012939
257.093689	260.403137
258.093781	68.636154
262.154755	166.555252
274.11377	89.870491
290.149719	3461.011963
290.186096	29.317509
292.104156	55.727688
292.129944	5246.435059
293.123077	119.825294
297.160187	738.855286
306.177368	156.281815
306.18927	90.717056
309.156616	178.620575
313.158783	7377.749023
318.144867	264.539673
325.1539	553.390137
335.1409	103.46373
337.156708	227.320923
352.166351	148.136719
364.165405	331.174713
370.180328	603.360168
377.221405	82.800224
396.192322	600.471985
408.212341	71.76339
418.176147	82.998863
426.226471	58.272312
436.18573	85.755028
447.212738	89.045197
451.204895	79.227119
453.213226	3110.530518
524.280273	58.491074
540.288391	264.261688
562.260681	410.846558
604.280334	157.468353
626.258362	81.15979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226466
PEPMASS=626.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=64854-64-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NC(CO)CC[S+](C)[O-]
INCHI=InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
INCHIAUX=HYZHONGSQNXMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226466
SCANS=14983
109.050392	106.825211
123.051781	61.599823
134.096512	625.266357
134.104477	46.717422
136.075882	246.405457
191.119751	46.287361
287.125305	275.858948
447.198639	984.211853
518.239868	57.229706
562.263489	3434.497559
562.298462	29.287663
563.249023	217.71817
611.241333	119.035431
626.263367	1237.804321
628.252197	54.342793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226467
PEPMASS=475.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226467
SCANS=14984
53.038143	2457.227051
81.003922	102.05571
81.011208	39.314537
81.022934	93.736313
81.033363	71457.132812
81.044342	925.169922
81.108345	55.320965
81.228622	48.169979
81.294556	123.003532
81.302368	98.673012
81.396873	26.589001
81.673706	42.341248
81.835815	22.34
81.896706	26.421612
82.461555	16.490482
109.051247	20.416536
119.035652	1285.82959
133.063782	87.302437
136.02655	40.597569
136.061829	72195.8125
136.071045	20.276346
136.076996	441.890564
136.153519	45.429012
136.216858	16.259396
136.400848	65.162819
136.408615	39.518097
136.605896	37.340935
136.956085	20.416151
136.980484	34.011162
137.045151	51.655975
137.138123	12.233532
137.214035	24.391918
138.025513	43.301952
138.03299	62.993034
148.061737	67.527061
166.027573	102.900841
169.006912	205.54805
184.013687	128.232376
186.028473	68.839806
198.03186	77.683189
200.046021	55.958481
212.048019	578.771423
216.086685	592.869324
235.051422	156.711166
237.032806	417.531372
263.048096	42.911167
280.072449	171.657394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226468
PEPMASS=497.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226468
SCANS=14985
81.033173	968.563721
216.085281	88.623138
238.070068	239.724152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226469
PEPMASS=363.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXETIMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226469
SCANS=14986
55.053864	218.876526
56.049477	93.162071
63.022816	107.265427
65.038261	2664.34082
67.040733	159.029587
68.048409	71.314743
70.064842	70.638161
80.048859	349.305084
82.064919	8736.057617
82.076454	91.72345
84.080605	1211.692139
90.859222	82.843689
90.908638	91.409737
90.948921	76.602356
91.022705	26.264536
91.028145	76.303139
91.037392	99.351852
91.044518	82.204735
91.054153	127215.03125
91.065308	3798.371826
91.124428	14.988984
91.206367	28.406082
91.331009	313.587372
91.577751	15.456616
91.611832	52.981689
91.622849	14.924486
91.648911	57.741241
91.697807	11.346736
91.73011	23.244888
91.76873	16.378672
91.902687	20.456814
91.935814	17.388706
92.618202	23.036194
98.096359	1827.30957
104.048798	102.200279
105.069695	479.874512
117.070045	153.47467
118.063957	215.013474
120.08168	470.915009
129.070221	94.426712
132.080627	1289.040405
132.093567	100.029465
133.089172	156.948029
146.099136	245.406479
160.110123	251.646347
160.11496	33.017147
172.112213	689.426636
174.128113	2000.47937
256.132294	88.699371
271.144012	799.585754
335.212769	32.21785
361.194122	51.867847
363.206909	27233.605469
363.233795	59.214836
363.759979	21.685268
364.556335	27.494459
365.32074	24.620842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226470
PEPMASS=445.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=931409-24-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
INCHI=InChI=1S/C28H32N2O3/c1-27(2,30-19-25(20-30)33-24-15-9-14-23(31)18-24)16-17-28(26(29)32,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,31H,16-17,19-20H2,1-2H3,(H2,29,32)
INCHIAUX=WGOJWDWKHJHXSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226470
SCANS=14987
39.023853	60.518311
41.039223	197.388672
43.017567	146.824158
44.04845	130.817535
55.017178	124.989494
55.054211	42.438454
56.04937	2386.592529
58.065578	295.186401
65.037781	57.036732
67.054237	483.6315
68.996597	75.33757
69.069931	1598.206909
69.077332	31.600483
72.080963	303.050873
77.038406	344.816986
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81.031548	36.692543
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103.054199	1002.941528
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105.033791	1553.263062
105.06971	5173.736328
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106.065338	742.832825
107.05085	147.77832
109.065605	98.110443
111.043571	668.134094
115.053673	680.077454
116.049469	72.986305
117.057022	113.506683
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117.077209	128.946182
117.083488	70.519928
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119.099525	10.357623
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120.080551	610.891418
121.064331	964.504822
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124.073151	77.637619
128.061081	212.535446
129.06955	820.191345
130.077805	145.438522
131.048401	109.391228
131.085251	1120.510254
132.081375	183.827972
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159.132324	55.170692
160.076401	159.370071
162.091644	110.955734
165.069672	232.96991
166.07756	2441.219238
166.086105	1117.506592
166.09549	53.75201
174.127289	431.499634
175.110703	55.632351
176.109192	77.401711
179.086472	285.455811
179.101425	40.931259
181.101303	1668.661743
182.096985	1253.619385
185.096909	570.249634
193.10141	446.605591
194.072784	1038.170776
194.09285	57.983837
194.098373	89.899185
202.122742	4983.716309
204.083725	38.582684
206.096527	241.186218
207.079544	426.867157
210.09108	847.293518
211.099533	4248.614746
220.111786	84.465973
224.099121	73.554527
224.106384	172.555832
235.147873	3747.704834
237.164261	36.480274
238.121552	32.076962
245.131027	85.944069
252.175262	70.073952
262.160431	125.345741
263.143127	130.963898
280.126801	32.35408
280.170105	7962.474121
280.194672	80.894157
281.065186	14.26199
281.186798	106.647652
282.324158	10.794234
445.253845	56.234989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226471
PEPMASS=378.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C15H18F3N3O3S/c1-13(2,25(3,23)24)14(22,8-21-10-19-9-20-21)11-4-6-12(7-5-11)15(16,17)18/h4-7,9-10,22H,8H2,1-3H3
INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226471
SCANS=14988
43.017685	678.973389
43.025757	81.31633
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159.041534	2225.742676
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159.061401	99.567429
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160.05098	20.240849
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167.066345	15.275067
168.075516	72.486267
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169.078033	19.052454
173.020752	5333.341309
173.032196	267.013641
173.03801	35.382736
173.058304	62.475124
177.052322	145.133774
179.065018	156.628128
181.083176	75.617447
187.071091	584.381592
188.044159	74.355042
191.066696	909.7276
196.049545	65.003738
197.05899	111.786583
199.072693	662.587952
209.059525	42.300434
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210.064423	94.878891
211.06041	17.518353
211.073273	2965.505127
215.068161	162.555725
227.066391	561.141663
227.086258	57.662289
229.083466	2726.575928
237.071915	195.467743
246.081802	14.296927
247.095657	103.96463
256.068939	836.459534
267.06839	152.477631
278.109467	76.059784
280.107544	71.070847
282.119995	155.691711
289.069519	911.877625
297.108429	99.195694
298.115936	2379.289795
298.140839	10.551217
299.112274	93.085556
309.076874	287.747894
378.109985	2086.787109
379.103699	45.832832
379.106232	45.201355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226472
PEPMASS=301.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=METHANDROSTENOLONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
INCHI=InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3
INCHIAUX=XWALNWXLMVGSFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226472
SCANS=14989
39.023884	74.344505
41.037903	52.631954
43.017429	297.529083
51.023186	70.716759
53.037895	49.680992
55.017284	164.345673
55.054394	416.91745
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67.054443	930.633789
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91.053696	3411.993896
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103.053665	397.483765
105.069046	1019.581909
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107.085144	1390.436401
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119.0858	444.248596
121.06459	15027.664062
121.080467	68.421082
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123.115616	164.868271
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131.083496	52.979839
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133.063629	224.236084
133.101929	205.99881
135.080399	735.927856
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144.056992	59.536053
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147.081146	958.680786
149.132217	1756.485474
158.07164	54.74638
159.081604	228.552124
161.094864	480.479553
161.132217	305.387939
163.147491	166.338776
171.080475	110.893227
173.09668	818.814209
175.111725	85.058838
175.147095	48.89912
187.11145	247.337585
201.128357	37.885773
227.138336	57.20533
227.146164	26.604092
243.174789	31.708885
283.208527	105.571594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226473
PEPMASS=421.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)
INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226473
SCANS=14990
221.106613	326.600952
243.088074	554.350159
249.102737	328.211487
261.098419	145.030273
288.1091	250.460648
314.089661	268.619476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226474
PEPMASS=399.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=118101-09-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)ccc1
INCHI=InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)
INCHIAUX=KDFQABSFVYLGPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226474
SCANS=14991
50.015148	84.190094
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77.037773	2199.626221
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143.060104	8825.017578
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207.093704	121.646568
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220.927597	69.234276
220.971329	52.745922
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221.044449	94.876328
221.057175	234.824203
221.069458	104.755669
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221.107361	228415.578125
221.12558	8436.379883
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221.54805	548.687561
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222.406311	21.241196
222.432861	18.02577
222.514694	39.875408
222.524063	19.255148
222.577103	22.875261
222.61084	14.113549
222.656998	46.306644
222.818741	13.23858
222.826019	20.731726
222.872223	26.532333
222.895889	11.549872
222.915253	11.372184
223.049774	32.201668
223.072647	36.633533
223.084793	142.204147
223.13855	35.080368
223.176163	12.244829
223.233673	10.328344
223.424652	28.792717
223.491379	24.021992
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234.113495	63.940464
237.102264	3804.099609
246.104263	57.199966
248.118713	4143.218262
249.102295	44785.730469
250.335648	27.244974
250.345993	28.147654
250.400085	15.44635
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266.127808	1355.216431
275.104187	77.048981
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293.110748	231.146027
338.166718	56.811417
381.172302	97.904282
382.184357	88.321854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226475
PEPMASS=385.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXETIMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1
INCHI=InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)
INCHIAUX=LQQIVYSCPWCSSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226475
SCANS=14992
43.01952	16.464283
81.069435	22.131363
85.028008	14.681078
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111.04303	28.609058
121.062096	46.696487
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137.058121	22.746861
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179.105743	18.903542
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221.117416	10.075991
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311.14917	11.916362
383.202271	17.198723
384.205841	17.131855
385.183563	17.129908
385.216675	22.136883
387.201752	32.086895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226476
PEPMASS=314.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4991W93 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1
INCHI=InChI=1S/C18H23N3O2/c1-21(2)14-7-12(8-14)16-9-19-17-4-3-11(6-15(16)17)5-13-10-23-18(22)20-13/h3-4,6,9,12-14,19H,5,7-8,10H2,1-2H3,(H,20,22)
INCHIAUX=JLDUTSKKXXJGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226476
SCANS=14993
46.065434	131.537201
53.03791	91.297379
56.049435	149.185349
57.034584	64.825401
65.037842	45.804573
72.080803	119.039116
80.049057	246.930908
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115.054123	609.062561
127.051903	53.800488
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314.176575	96.818031
314.187469	1801.368286
314.209991	76.404282
315.184845	340.857025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226477
PEPMASS=473.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
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INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226477
SCANS=14994
42.033607	182.315308
69.044975	450.252228
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116.04911	282.815948
121.075157	227.618378
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348.148499	438.325378
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351.143036	1796.494751
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393.196198	268.49292
402.15799	179.092026
403.174652	4812.261719
403.205414	53.496136
420.20166	8929.042969
473.241425	2057.854248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226478
PEPMASS=321.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rodocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1
INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)
INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226478
SCANS=14995
39.023518	82.903404
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78.908951	29.760859
79.054367	2966.03833
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81.069595	1684.52002
81.082352	25.653929
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91.053734	349.961029
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139.144714	18.627407
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139.559906	12.211017
139.593903	26.693895
140.027512	81.118935
321.172028	638.724304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226479
PEPMASS=539.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226479
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505.208099	117.012756
505.213989	100.563278
522.233093	332.544647
539.263123	153.159119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226480
PEPMASS=526.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apimostinel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DVBUEXCIEIAXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226480
SCANS=14997
80.022537	64.590149
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483.496307	10.90645
484.076691	13.615888
508.256073	50.62439
526.263245	5464.367676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226481
PEPMASS=504.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apimostinel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O
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INCHIAUX=DVBUEXCIEIAXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226481
SCANS=14998
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486.27243	889.690674
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504.282715	659.635254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226482
PEPMASS=621.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Delimotecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c2Cn3c(cc4c(COC(=O)C4(O)CC)c3=O)-c2nc2c1cc(OCCCNC(=O)CNC(=O)CNC(=O)CN)cc2
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INCHIAUX=MWOPHYKKEDTKAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226482
SCANS=14999
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226483
PEPMASS=436.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMAZOSIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YNZXWQJZEDLQEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226483
SCANS=15000
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226484
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016226484
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325.068024	57.593399
333.074524	1760.266846
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351.08136	69.121613
351.087921	214.153305
361.07074	12574.404297
362.287445	11.921663
362.915497	24.245113
379.082031	3290.581299
397.092834	333.239166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226486
PEPMASS=463.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=BKKPIQPFRAPEAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226486
SCANS=15003
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364.129547	2869.593018
463.200409	256.164764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226487
PEPMASS=458.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZWUFGBNOUKQGBR-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226487
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226488
PEPMASS=378.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226488
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=VAZNEHLGJGSQEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226489
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226490
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=VAZNEHLGJGSQEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226490
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226491
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016226492
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PYKUTRHZEJHOFS-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226493
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226494
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PYKUTRHZEJHOFS-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226494
SCANS=15011
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354.252045	17.435995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226495
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VIKNJXKGJWUCNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226495
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226498
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151.249863	10.457178
368.131409	173.110779
442.157349	417.721039
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226499
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226500
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END IONS

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226.087509	112.296913
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241.132156	64.977737
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269.128448	21362.132812
269.144562	40.118156
270.110443	25.031141
314.186737	2113.776123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226503
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226503
SCANS=15020
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139.149521	59.0
139.184723	11.0
320.225433	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226504
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1254035-84-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BKKPIQPFRAPEAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226504
SCANS=15021
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259.454346	21.436768
259.521393	16.646015
264.934814	10.835894
364.129913	2329.304688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226505
PEPMASS=331.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL561074 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
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INCHIAUX=PYKUTRHZEJHOFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226505
SCANS=15022
39.023056	221.7453
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256.202209	71.648613
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331.264221	121.329552
331.274353	5471.593262
331.290344	76.768105
331.34256	23.842743
332.266602	78.242767
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226506
PEPMASS=539.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC672431 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HNDAPGXWFDLKOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226506
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226507
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226507
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504.284576	455.325653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226509
PEPMASS=436.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMAZOSIN [M+H]+
PI=Pieter Dorrestein
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226509
SCANS=15026
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358.190582	138.590286
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385.174713	176.814178
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388.161591	669.534546
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392.192505	178.193771
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402.177399	1117.946533
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418.20813	11035.708008
418.225983	177.72551
419.247162	63.067314
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436.172058	63.209797
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436.219055	43618.292969
436.243713	427.100098
436.390289	51.602139
437.190186	75.820663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226510
PEPMASS=544.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226510
SCANS=15027
41.039196	81.805222
43.05394	51.161503
44.049824	507.462738
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86.060181	6581.040039
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112.077271	413.523438
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130.086411	1289.574707
131.047943	88.635002
145.029724	192.003296
321.075775	3526.99585
333.075012	549.145691
346.048096	504.028717
347.04184	47.260094
351.088409	124.470306
361.070709	4150.428711
379.079559	696.109619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226511
PEPMASS=287.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Demoxepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2
INCHIAUX=PSADRZMLSXCSAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226511
SCANS=15028
65.038406	93.37413
72.983414	47.780525
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152.059799	163.710693
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178.065933	68.938873
179.075821	155.471146
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180.021973	202.871735
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205.076767	199.801743
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214.042496	327.348602
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227.041977	117.854828
227.050476	421.250427
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230.038559	428.584351
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235.087143	500.388824
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241.052994	1031.004761
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269.047668	2129.062012
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287.058746	2564.153564
287.070587	124.199112
288.055145	29.85121
289.045929	34.319359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226512
PEPMASS=458.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
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INCHIAUX=ZWUFGBNOUKQGBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226512
SCANS=15029
30.339054	34.314285
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107.048866	100.661552
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111.104286	1037.657837
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124.111229	179.511215
134.061035	147.350128
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301.064392	36.123493
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321.076813	231.651398
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333.08847	33.343079
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402.142029	29.845572
404.157806	4867.820312
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406.173553	46.937546
406.193298	19.885439
416.161102	950.556519
438.19397	116.889107
458.204712	11999.077148
458.228241	40.101913
458.232239	36.725056
458.275879	28.563017
460.216736	74.068672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226513
PEPMASS=378.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
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INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226513
SCANS=15030
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282.1203	208.309723
289.071411	806.986206
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297.111023	157.589554
298.116028	2227.153564
299.11087	22.932974
309.070038	57.504341
309.076691	348.287659
378.108643	1973.707764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226514
PEPMASS=512.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1
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INCHIAUX=DASYMCLQENWCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226514
SCANS=15031
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242.082886	338.525848
243.011993	52.563358
243.035156	95.030388
245.046616	115.785606
252.025726	78.511971
252.984985	128.722595
257.017029	762.014771
258.012665	42.160988
267.001862	60.802559
277.025879	40.690067
279.01593	82.940941
279.032898	162.304199
285.010925	1214.729492
294.079071	62.556164
311.064087	62.465672
320.027496	29.306791
324.060394	399.429291
349.03476	48.356426
380.046906	659.254333
398.05838	2158.171875
399.048096	47.081669
400.052551	17.538574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226517
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gangamicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2
INCHI=InChI=1S/C17H20N2O2/c20-15-11-14(17(21)13-9-6-10-18-16(13)15)19-12-7-4-2-1-3-5-8-12/h6,9-12,19H,1-5,7-8H2
INCHIAUX=UCBSXTTUNYWOCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226517
SCANS=15034
38.002804	35.186249
39.023979	69.564056
41.038807	193.119781
55.054684	366.058136
57.070843	49.271042
67.053749	34.363983
69.070366	1158.576782
69.077057	23.185558
78.034027	30.478054
79.041611	169.392868
80.049286	222.414383
83.086334	67.668533
92.049873	237.729782
102.033958	30.562584
104.049965	88.781906
105.042473	38.06321
106.029472	37.494278
108.045166	132.454498
119.059937	29.820585
120.045143	83.18808
129.044464	131.354065
131.058472	27.598698
133.040573	81.108917
147.055908	444.530762
148.038971	624.191528
160.039154	48.284073
175.035599	72.722572
175.050217	3695.494385
175.061615	76.230873
189.065018	37.270016
285.157593	92.625061
285.164276	63.996326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226518
PEPMASS=497.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selexipag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
INCHI=InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
INCHIAUX=QXWZQTURMXZVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226518
SCANS=15035
43.054531	129.135544
53.038368	182.948395
54.033833	53.172115
55.054619	2833.325928
55.058735	175.527237
55.06218	149.931778
57.06992	156.483658
58.029064	360.890747
58.065308	315.612793
59.990685	179.987549
61.027855	84.670784
67.052887	180.87149
70.029053	127.089035
70.065361	873.514587
71.049202	465.173126
72.08123	626.191345
73.065094	210.543213
74.023712	67.441116
76.03981	2110.564941
77.021736	194.352905
78.001007	2362.680176
78.985298	115.422745
79.029045	214.342636
79.054901	95.713768
81.046806	104.435631
82.065796	577.362976
84.080864	61.168404
85.064789	495.92514
88.039276	773.134399
91.054153	1057.789917
92.05014	127.300911
94.066368	263.370087
95.058975	148.737122
96.011581	1238.660889
96.080627	435.876251
97.076309	114.306427
98.007339	60.246742
103.054222	2818.266846
104.048904	985.720947
105.070122	89.684677
106.064415	175.660904
108.011314	1336.717529
108.066719	84.470169
112.074661	214.456467
112.111755	310.391663
116.05011	244.719406
119.068367	62.377895
121.07605	248.360275
124.111259	123.648064
128.050186	808.591003
129.048843	128.840775
130.065018	466.418213
130.08757	375.633057
131.060089	67.855766
136.006561	6938.710449
136.113495	82.878342
138.002014	90.740089
143.061142	145.777634
146.096497	86.466141
149.106903	188.774963
150.057983	351.628143
154.016251	733.567871
155.060379	562.279358
158.096191	186.179153
166.017273	243.632736
166.075867	88.339027
167.087296	336.531647
170.068909	148.227661
178.077545	388.61554
182.070419	170.709396
185.105743	139.120056
193.088562	338.495453
194.096283	607.098877
196.109375	178.910187
199.122879	601.771423
204.080582	424.588745
206.096848	210.669128
208.058426	124.174316
208.064972	253.842957
209.107925	294.329681
211.108215	114.188675
220.101532	127.590569
221.107819	1024.762451
224.118958	110.89257
231.09079	220.072235
233.106705	1521.828003
235.122849	115.053436
247.110825	381.210052
248.118378	1854.032349
259.123993	117.530792
260.118103	5849.625488
260.1362	122.180779
261.138489	130.798935
262.143677	75.394112
263.15564	245.763138
265.130737	86.594063
266.127441	72.710983
272.12085	72.865562
273.139557	316.731171
274.133728	697.99115
274.144684	50.68998
275.147888	51.67189
275.156036	167.96196
285.140045	283.868652
288.149963	244.850998
289.149811	131.1633
290.165924	1821.376343
300.149475	1183.894165
302.165436	23774.361328
302.185181	98.758827
302.20166	50.55312
318.159485	509.6297
320.176941	594.772644
330.161102	75.202301
331.165619	177.94136
332.175201	1867.995361
338.18924	60.836952
344.213043	3264.002686
358.179108	136.68071
359.186951	2227.077881
362.224274	1026.968628
377.197662	10709.506836
378.228699	51.532867
379.180573	225.9422
401.233948	1761.49292
419.244965	5092.324219
420.229614	403.753876
420.266602	111.381538
439.149567	62.709671
454.16864	394.850098
455.143005	92.896004
455.174713	34409.867188
455.200897	153.887009
455.325256	52.956306
497.117035	102.061707
497.221527	25439.816406
497.244659	271.040833
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226519
PEPMASS=442.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226519
SCANS=15036
126.029305	77.0
369.128754	99.0
442.164642	179.72728
446.016296	20.0
1214.66272	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226520
PEPMASS=420.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226520
SCANS=15037
91.053894	588.04718
95.049255	26.42107
104.049614	234.944626
105.044571	68.323402
117.05751	433.753754
149.060135	65.85598
150.063538	113.741631
154.064346	107.805725
155.085739	151.600296
165.069931	272.766022
167.073288	175.94548
182.060928	2290.91748
182.096802	390.406982
183.067795	8969.231445
183.081833	110.597153
184.900238	26.579861
196.075592	61.252853
209.085815	67.359428
210.091095	3398.018311
211.088516	219.838776
240.064056	70.235107
345.134796	74.307732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226521
PEPMASS=414.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9452900 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C26H23NO4/c1-29-24(28)18-30-22-14-8-9-19(17-22)15-16-23-27-25(20-10-4-2-5-11-20)26(31-23)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
INCHIAUX=FBBNYSDJDZOGMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226521
SCANS=15038
45.034164	353.718903
51.023479	516.877258
55.018234	525.560913
65.038818	616.136414
73.029419	324.395172
77.038849	12059.597656
77.044281	177.072617
79.054176	1289.474609
89.038132	433.906738
90.045021	233.728424
91.054337	14873.635742
91.06279	218.524811
92.06424	251.811768
93.069855	1229.795532
95.049248	552.378052
102.046432	610.725037
103.054787	157664.453125
103.066559	5813.015137
103.348923	444.296234
103.355392	441.493896
104.049416	6561.845703
105.033554	39824.347656
105.044487	668.57019
105.070007	7606.786133
106.065147	505.058289
107.049263	3289.525879
109.064095	255.094894
115.05423	3423.947266
116.049675	1366.335815
117.033241	486.417725
117.069679	3915.8396
118.064095	175.857864
119.049179	2627.009033
120.056694	450.025604
121.064903	6286.754883
123.079857	257.071198
127.054443	619.776489
128.04953	2729.56958
128.057907	236.104706
129.070908	346.82959
130.042236	207.454239
130.065262	15104.351562
130.079041	229.816711
131.049469	6443.797363
131.062378	277.083649
132.04483	1521.894409
132.079758	208.527725
133.065018	9917.198242
133.07428	242.808151
140.050964	201.83551
141.070663	315.782898
143.049255	231.739868
143.060089	218.820709
144.05687	317.924805
145.064713	4303.396973
146.060562	811.873291
147.044861	1218.486572
148.076691	503.299408
149.05957	1728.569824
151.054855	507.33902
151.075424	663.451294
152.061813	8314.943359
155.064545	196.852814
156.045319	743.436707
157.048386	328.154541
158.059952	942.019714
159.043213	220.429199
159.055023	1848.25647
159.068329	698.82196
160.075882	4443.619629
161.059891	23873.257812
161.070404	205.700607
165.07016	10242.374023
167.085709	64221.75
167.101242	662.424194
168.100906	203.326736
172.076416	315.444305
173.060028	195.159622
174.054642	287.808502
176.062195	530.256592
177.069962	4982.274414
179.070206	7664.483398
179.085983	4836.662109
181.101807	226.990067
182.097565	326.919525
183.080368	349.892242
191.085861	292.308167
192.0802	373.84613
193.087784	1881.041992
193.102066	293.410736
194.073334	1499.937622
194.096252	2779.634277
195.080383	19836.728516
203.088928	264.13089
204.083618	535.66626
205.075348	487.386444
205.084518	1002.012939
205.101273	233.302063
206.096451	12921.458008
207.080338	1847.714966
208.07785	400.94223
209.096603	1500.0354
210.094559	519.138062
218.096542	712.881531
219.104065	1242.192383
221.0802	199.842758
221.119354	1032.580322
222.091156	1708.40918
223.111923	734.823303
230.09549	251.500504
231.080215	400.534882
233.096664	311.891602
234.091675	15395.919922
235.098831	23412.138672
235.11438	324.691315
246.092026	969.597473
247.099197	5021.200684
258.09021	260.224854
259.097504	352.743561
263.09433	223.517456
267.101746	174.183624
276.105103	283.860565
282.128265	509.688538
306.126343	698.515442
307.129425	221.389175
308.146973	320.315247
309.126495	510.842804
312.137878	247.342697
317.121155	184.196518
318.130249	186.923447
324.139832	781.546509
325.144531	248.331177
326.153687	1950.938232
336.139069	2135.580322
337.124634	209.31871
340.133575	2557.568604
341.141083	8899.207031
354.148834	22319.523438
355.135925	232.820496
381.138275	216.900055
382.144531	4487.444336
386.175354	584.659485
396.159454	542.381165
397.164337	211.975632
414.17041	130132.382812
414.194977	5525.204102
414.773956	216.135788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226522
PEPMASS=418.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=119256-94-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1(CCCC)CCc2c(cccc2OCc2nc3ccccc3cc2)C1O
INCHI=InChI=1S/C28H35NO2/c1-3-5-17-28(18-6-4-2)19-16-23-24(27(28)30)11-9-13-26(23)31-20-22-15-14-21-10-7-8-12-25(21)29-22/h7-15,27,30H,3-6,16-20H2,1-2H3
INCHIAUX=PVZFWDHLBCYJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226522
SCANS=15039
45.033993	30.08742
57.07011	348.262299
115.054329	2793.482666
116.061951	157.405182
128.0504	633.016663
133.064499	999.471375
140.048965	640.894836
142.06543	10067.045898
143.020264	22.078434
143.053772	29.525963
143.072922	39500.066406
144.05722	35.689178
144.650528	27.398579
145.064545	203.528381
160.073227	107.571602
201.128189	227.952194
248.107025	2096.452881
260.109222	142.591248
273.114166	188.122879
274.121063	976.225464
286.118073	307.061127
288.140106	390.388519
314.15625	255.987152
330.187958	653.73584
343.191101	301.291504
400.263245	4240.433594
418.274048	3153.05957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226523
PEPMASS=314.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4991W93 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1CC(c2c[nH]c3c2cc(CC2COC(=O)N2)cc3)C1
INCHI=InChI=1S/C18H23N3O2/c1-21(2)14-7-12(8-14)16-9-19-17-4-3-11(6-15(16)17)5-13-10-23-18(22)20-13/h3-4,6,9,12-14,19H,5,7-8,10H2,1-2H3,(H,20,22)
INCHIAUX=JLDUTSKKXXJGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226523
SCANS=15040
42.033627	520.0
44.051979	114.0
44.066574	158.0
46.066208	242.0
55.054527	113.0
58.028015	123.0
62.024803	102.0
65.037842	211.0
67.054497	110.0
70.079361	120.0
72.081215	685.0
77.038437	201.0
78.034706	108.0
87.029022	115.0
87.043678	133.0
87.335518	102.0
91.053871	601.38446
92.049797	413.0
98.097168	97.0
100.523132	103.0
101.32309	108.0
103.05368	445.0
104.049362	124.0
105.055435	235.0
105.069168	103.0
106.081009	124.0
115.053764	510.0
123.80735	139.0
126.698807	138.0
127.043777	143.0
127.052628	122.0
128.063751	478.0
129.052063	129.0
129.06456	132.0
130.065033	1145.695435
136.040176	118.0
139.051788	111.0
140.053131	219.0
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153.069138	1282.467651
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165.069229	3947.438721
166.06366	694.699341
166.086349	152.967697
167.062988	107.0
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170.09671	813.233154
174.685532	116.0
178.062469	99.0
178.077591	207.0
179.071976	188.0
179.085449	1239.0
179.7957	91.0
180.046402	126.0
180.080536	9636.264648
180.095871	360.0
181.101868	1944.172729
181.111832	172.227692
182.081589	135.0
182.096512	13741.208984
183.091949	830.22644
189.069565	277.0
190.078949	203.0
191.073257	703.70575
191.08461	1042.249146
192.080917	7474.0
193.087997	17237.648438
193.113205	186.260315
194.100876	218.0
196.098602	545.557373
196.111725	699.664856
197.120987	162.0
198.126587	108.0
205.092102	158.0
206.096573	2359.068848
206.115524	100.0
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207.581528	127.0
208.111954	47457.464844
208.129593	288.0
208.249619	103.0
209.064087	124.0
209.10791	541.282104
210.088074	135.0
210.091675	175.0
214.073898	107.0
215.083893	98.0
222.089981	452.0
222.117096	257.0
223.122726	1407.703125
224.104538	323.0
224.697403	105.0
225.003571	132.0
225.097809	130.0
225.138351	5279.0
226.13176	94.159752
227.077805	581.08551
233.108063	122.0
234.090744	101.0
234.112381	108.0
240.090668	279.0
240.122223	101.0
251.118835	1235.998657
252.101395	115.0
257.465912	91.0
269.128601	21245.0
269.145233	120.0
314.184875	2849.550293
315.182343	155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226524
PEPMASS=321.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rodocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)CCN2CCCC3CCCC32)c(Cl)ccc1
INCHI=InChI=1S/C18H25ClN2O/c1-13-5-2-8-15(19)18(13)20-17(22)10-12-21-11-4-7-14-6-3-9-16(14)21/h2,5,8,14,16H,3-4,6-7,9-12H2,1H3,(H,20,22)
INCHIAUX=ICLIXBRUSBYXEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226524
SCANS=15041
44.049793	4156.865723
44.054459	138.838058
55.053482	176.053848
56.048893	137.981781
58.06461	129.146759
65.037842	187.256607
67.054176	7038.965332
67.0634	38.260906
67.609962	17.327438
67.756447	25.765285
68.050766	39.258785
69.069412	399.407837
70.065193	948.866882
77.038345	428.927673
79.05394	3886.187256
79.064774	56.294807
81.069519	1286.147217
91.053894	139.681442
93.07019	959.557251
95.085358	1915.467773
95.096016	28.818827
96.07901	171.196228
105.069168	98.993553
107.08535	3263.14917
108.08004	64.048119
109.064819	73.804344
109.100945	3786.163086
110.096352	284.280365
121.101089	584.165588
138.10907	88.215439
138.127579	49261.667969
138.138214	36.739994
138.143631	160.066788
139.10672	49.955025
139.26857	21.25985
139.671753	16.843939
140.026901	150.610703
321.173798	698.076843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226525
PEPMASS=331.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL561074 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)cc2C
INCHI=InChI=1S/C21H34N2O/c1-7-8-9-10-12-23-13-11-17-15(2)14-16(3)18(19(17)23)22-20(24)21(4,5)6/h14H,7-13H2,1-6H3,(H,22,24)
INCHIAUX=PYKUTRHZEJHOFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226525
SCANS=15042
38.014828	59.828957
39.022457	176.055649
41.038521	660.567871
55.053879	94.071892
57.069981	8426.889648
57.07814	52.562057
69.068375	53.214581
119.085083	97.475685
130.066284	106.942039
131.072449	220.346512
134.094315	211.562195
134.394653	58.326347
143.072815	82.474007
144.080566	339.792297
145.075806	226.872177
146.08403	1963.372803
146.093338	338.019531
148.112091	561.261108
156.068649	69.360382
158.083679	286.470001
158.094696	222.188782
159.103683	118.042595
160.101074	336.446442
160.111465	425.429413
161.106766	3716.141602
161.121658	38.735786
163.123505	273.642242
170.081528	42.305649
171.091019	261.399628
171.097839	35.469597
173.107422	1945.176514
174.12645	31.351774
175.12265	7807.230469
175.133469	44.170689
176.134491	146.195145
184.097931	148.543274
184.110123	55.238411
185.107117	714.307312
186.114594	1703.22998
186.134842	17.263239
189.103622	64.863441
199.123505	822.251892
213.138809	867.754272
215.156601	55.514034
227.155319	193.061218
228.161591	897.011536
228.173447	45.233128
229.185089	53.050674
230.190994	757.224915
231.185562	224.298309
242.179672	274.877167
243.1884	56.361908
245.201889	976.823303
246.172958	3121.272461
246.208847	4267.563965
246.963196	19.750782
247.168594	60.107414
247.19342	18.661394
256.191315	1318.745117
257.20105	3848.614014
270.207367	125.312515
313.251007	128.824173
313.264191	8667.117188
313.276093	118.869728
331.258179	25.308607
331.275055	4905.235352
331.287964	128.78009
331.299103	40.287357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226526
PEPMASS=539.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC672431 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CC(=O)NCCCC(NC(=O)C(N)Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)N1
INCHI=InChI=1S/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)31-20-7-4-12-30-23(35)15-21(24(29)36)32-27(39)22(33-26(20)38)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,37)(H,32,39)(H,33,38)
INCHIAUX=HNDAPGXWFDLKOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226526
SCANS=15043
70.028862	210.0
70.064552	694.516541
96.719124	85.0
98.02562	119.0
104.055771	131.0
115.08709	178.0
120.080254	1326.0
130.06749	112.0
136.074966	893.161133
137.524368	24.0
143.080994	321.0
166.098099	85.0
175.090561	56.0
190.107101	129.0
201.137909	82.0
203.082703	64.0
230.113968	104.0
233.135315	124.0
250.157181	116.0
257.122498	171.0
257.127167	99.0
260.098572	83.0
261.125458	225.0
261.133057	89.0
272.106201	131.0
272.139862	78.0
278.150055	79.0
286.156769	102.0
290.146942	67.0
297.123749	72.0
314.15152	88.0
330.159454	84.0
342.059631	11.0
348.204468	70.0
359.165863	168.0
374.176666	126.75
374.190155	123.0
376.194977	110.0
380.15332	11.0
387.161163	81.0
399.768829	125.0
403.006714	139.0
404.092072	24.0
404.196259	100.0
425.214447	59.0
449.218658	107.0
504.220856	50.0
522.242004	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226527
PEPMASS=526.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apimostinel [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O
INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)
INCHIAUX=DVBUEXCIEIAXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226527
SCANS=15044
92.044983	176.80954
138.047073	95.332047
138.052338	216.211044
149.067734	101.706787
150.077469	443.947571
160.113586	340.012909
182.064636	89.304794
182.092636	308.261292
195.078537	21.029089
236.100403	131.794022
354.180267	166.168991
420.195831	201.598938
425.216522	3006.787598
438.21106	1163.455444
464.226593	362.190277
482.237152	8351.170898
526.263123	6914.357422
526.300842	97.685135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226528
PEPMASS=504.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apimostinel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O
INCHI=InChI=1S/C25H37N5O6/c1-15(31)19(26)23(35)29-12-6-10-18(29)22(34)30-13-7-11-25(30,14-17-8-4-3-5-9-17)24(36)28-20(16(2)32)21(27)33/h3-5,8-9,15-16,18-20,31-32H,6-7,10-14,26H2,1-2H3,(H2,27,33)(H,28,36)
INCHIAUX=DVBUEXCIEIAXPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226528
SCANS=15045
43.065666	27.340197
56.04948	2733.957031
57.033577	541.109863
68.050667	107.575417
69.991127	94.788765
70.026505	191.827774
70.035591	103.470833
70.052017	289.640961
70.06498	177399.421875
70.075165	7913.742676
70.13549	60.294327
70.307549	648.10498
70.312759	634.574951
70.611694	42.558907
70.744209	41.424648
70.855026	34.544952
71.045815	33.181629
71.061874	243.894196
71.210823	19.907024
74.06002	31969.783203
74.069977	197.113144
74.075165	37.771
74.565361	26.301603
75.056023	287.919098
76.311584	39.113167
84.043991	1514.028931
91.054497	146.52272
98.060127	5858.919922
112.074898	79.736443
114.055519	146.449493
117.069824	222.500763
126.055031	1435.746216
126.066704	104.518234
127.086708	3253.384277
127.093353	153.800674
132.080444	189.818542
143.084991	271.410706
143.119049	390.482574
153.10199	3794.320557
155.081635	4296.78418
160.052521	23.504999
160.100388	80.15226
160.112244	49744.992188
160.125977	540.032898
160.981369	30.994795
161.09137	35.965199
161.107361	98.177963
161.554382	32.047043
167.084717	80.264534
171.112717	55107.699219
171.128815	542.439941
171.326538	22.143866
171.859039	22.705069
171.903244	23.734392
172.135147	23.829937
172.227539	33.172523
172.253723	29.380268
173.239883	20.2936
181.097916	990.618408
182.10788	71.207108
183.113663	80.831657
188.106903	1706.51416
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199.027283	136.803452
199.107468	34711.378906
199.125732	226.395706
200.869141	63.301495
206.113953	101.725563
216.101242	437.605591
226.119293	63.301495
245.123276	42.834339
245.165344	172.626114
255.131271	133.939697
257.164795	1952.796753
261.161133	1098.463135
271.142303	757.116394
282.145599	181.315536
285.159027	1420.83728
289.155487	1129.515869
290.152466	80.982971
306.181671	9987.148438
306.199127	54.976135
307.943695	28.632832
312.16391	46.885895
312.172943	113.799759
314.184967	204.548859
316.168976	124.238838
318.179382	80.147408
324.170288	601.928528
325.174561	124.766899
340.202454	375.585846
341.201691	156.502853
342.182892	682.498535
342.217773	228.306015
358.212708	90.936485
368.198547	1613.053955
372.192871	452.114532
373.19165	28.196413
373.640045	51.442642
385.219757	311.018951
386.206879	6204.838379
386.227264	186.633469
390.201447	378.352814
396.199219	53.997948
399.236115	83.035721
403.233887	7213.697266
425.219849	173.332336
426.223236	64.353745
442.229736	200.957138
442.25058	148.323669
443.231506	210.542435
444.235535	128.824814
451.231506	167.853928
459.259644	69.475456
469.243134	399.439697
470.247314	205.363342
486.273956	260.041199
487.254517	1006.30011
487.288055	32.894901
504.284943	536.205566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226529
PEPMASS=436.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TRIMAZOSIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc(N)c2c1
INCHI=InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)
INCHIAUX=YNZXWQJZEDLQEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226529
SCANS=15046
43.0541	133.807434
44.049419	109.823616
53.038605	111.863609
55.054363	1173.776367
70.064835	697.670349
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128.060272	102.048676
129.063461	78.874405
130.052292	47.186909
144.055817	58.604958
161.037613	63.459019
173.056442	111.712723
175.074097	111.562698
176.078537	83.895454
177.078644	47.421665
178.059082	141.440521
185.059387	96.321007
188.046814	154.046265
188.107117	57.279736
189.079056	116.845016
190.075165	60.207359
190.083405	210.728714
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202.084549	108.951546
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216.065216	165.737793
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219.061615	86.550514
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228.102768	60.963631
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231.112793	60.71965
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247.08197	375.711365
247.118744	79.94957
248.101089	73.770622
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252.11882	184.647156
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287.136749	157.674942
288.142426	127.343513
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290.124084	347.002655
301.084076	53.813164
302.123718	114.353348
303.146027	670.035095
304.141022	399.828827
312.111481	67.993446
313.117828	62.479816
314.124115	747.682861
316.104584	434.519806
316.113556	73.538826
320.137024	47.859867
320.159515	47.356247
320.171814	8685.50293
330.117859	523.735779
330.12735	177.849838
331.142395	74.94017
332.135406	1922.655762
333.131226	47.852993
334.11557	100.549812
346.150848	8321.053711
346.167542	48.168045
347.169037	85.505821
348.127563	95.092987
349.134888	105.01503
358.188446	166.783569
362.146515	97.898125
363.151855	135.611877
364.161255	5597.833008
374.17627	72.148262
374.186646	176.462769
375.188477	80.451195
376.183014	85.88472
384.166504	216.60408
388.161743	909.576111
393.197174	70.614342
402.172577	93.802185
402.177856	817.382996
406.172424	791.216614
418.190125	57.297653
418.208649	10143.739258
418.230408	107.492462
420.188965	637.746338
421.193939	678.349731
436.105682	51.784687
436.218872	39089.078125
436.243896	290.878754
438.198456	64.165428
764.241394	91.90696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226530
PEPMASS=544.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
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INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226530
SCANS=15047
43.054256	62.916328
44.049892	504.722046
45.033569	84.280312
58.064945	323.492645
60.043842	583.606506
68.049461	91.735588
69.032875	535.526794
71.049011	884.286499
71.054367	139.551086
72.044159	1569.644043
84.080315	144.299026
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87.056862	65.113083
91.053833	65.993446
95.048599	487.089081
112.076141	263.926483
113.059258	956.630615
121.064629	33.733112
130.086075	1054.435059
135.043671	237.00087
145.028366	62.479893
306.054718	120.356895
308.066559	62.674702
321.07666	3105.993652
321.098816	10.341269
322.069489	84.310669
323.091644	128.662842
333.066315	55.471901
333.076355	600.623901
346.047516	590.405151
351.086151	126.231964
361.071228	4307.173828
379.082611	954.98761
379.104919	19.179184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226531
PEPMASS=463.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1254035-84-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1
INCHI=InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3
INCHIAUX=BKKPIQPFRAPEAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226531
SCANS=15048
42.035889	47.082844
54.034088	226.224762
56.013054	4643.083008
56.019398	63.855927
70.029602	178.87677
77.038383	90.316391
82.027969	537.487671
83.023621	180.888779
97.039154	741.275818
103.041824	188.346802
107.048111	88.170799
109.03936	540.369934
119.04937	120.690491
121.064468	127.336708
133.019363	104.089447
133.052246	47348.84375
133.065369	559.682434
133.38736	30.903603
133.394165	22.633839
133.844513	18.546703
133.850662	37.652462
133.946121	20.939255
133.98526	41.787346
134.046188	153.719391
134.213486	14.256531
134.249039	11.174926
134.920959	12.318351
134.985229	12.86231
135.043732	2334.39624
135.055923	116.498039
146.058563	279.35144
147.044937	82.544968
147.054428	1176.185181
149.071625	108.468468
160.075897	93.743553
161.071091	358.559814
161.083191	88.503914
174.97522	22.736012
175.038635	123.13015
175.050293	24271.3125
175.059723	78.559395
175.064941	101.859558
175.093185	45.29147
175.908249	12.703885
176.042694	36.500137
176.20787	16.32151
176.237213	11.429186
176.662079	16.42211
177.066986	325.054291
189.066727	241.337036
202.098404	545.033691
203.045258	6025.053223
203.08284	187.845734
221.055786	1102.567627
229.059723	69.831429
230.09256	1203.30481
231.074722	170.68309
258.087402	30368.626953
258.106079	72.210052
258.35376	15.67271
258.815948	19.719116
259.109131	29.509604
262.264954	22.240395
364.129303	1508.038208
365.146301	33.0765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226533
PEPMASS=287.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Demoxepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
INCHI=InChI=1S/C15H11ClN2O2/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)18(20)9-14(19)17-13/h1-8,20H,9H2
INCHIAUX=PSADRZMLSXCSAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226533
SCANS=15050
65.038422	132.784286
77.038414	2204.161865
91.053879	826.306946
99.000046	122.9673
104.049393	184.804459
105.033188	815.381775
110.999977	127.391853
116.049606	443.542114
123.994553	1487.557617
125.990128	67.264343
137.000443	121.316071
139.012054	85.121056
152.062363	80.180153
163.008301	229.096985
165.022308	121.43856
167.075027	68.801247
179.984573	2283.735352
180.021118	186.972473
191.068817	84.633423
203.073151	101.540581
205.089157	28.295689
206.079666	196.538239
206.086823	54.079533
207.068176	659.140625
208.078583	132.22084
208.099442	205.982681
214.041794	695.856689
222.091446	125.923157
227.049026	690.27887
228.043869	418.106781
230.036087	462.049316
234.078079	84.72261
235.087234	526.415466
240.042374	161.420441
241.052505	1150.47937
242.036041	1207.967773
253.036392	30.405125
256.05426	253.307495
269.04718	1762.88208
287.058136	2246.54248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226534
PEPMASS=458.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccc(OC2CCN(C3CCC3)CC2)cc1
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INCHIAUX=ZWUFGBNOUKQGBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226534
SCANS=15051
39.0229	157.917282
42.034309	164.240158
44.049168	137.996582
53.038586	163.963257
55.033745	46.993721
55.041546	125.845375
55.054321	7673.219238
55.057735	25.506868
55.06287	84.587639
56.011238	12.215053
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84.575409	17.683107
84.806404	10.991544
85.08783	416.439514
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110.094826	260.45752
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124.111626	79.981804
134.059937	222.865707
138.127457	512.526306
301.07843	897.186279
321.085266	1329.844482
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327.094543	36.046432
333.083862	23.809971
347.10083	131.910492
353.111847	98.736244
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373.110077	32.893864
373.117523	159.908417
375.13205	417.733734
376.13092	51.619728
384.151978	2210.214844
385.172272	22.274376
402.13736	67.543274
403.162964	26.808708
404.158264	4248.394531
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404.193085	12.277035
405.145813	27.160826
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438.195465	20.090603
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458.225922	67.147804
458.238708	38.738388
459.233063	42.897942
459.24411	28.840025
459.329376	17.930389
459.437073	17.51734
459.960999	19.65402
460.205627	137.489975
461.55365	12.336415
463.590179	15.399961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226535
PEPMASS=378.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Methyl-3-methylsulfonyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butan-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(O)(Cn1cncn1)c1ccc(C(F)(F)F)cc1)S(C)(=O)=O
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INCHIAUX=NZEBWFSFYQECNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226535
SCANS=15052
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46.996208	40.297779
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62.989689	692.1875
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145.033936	68.604523
153.050934	99.7108
159.042007	2094.091309
159.049744	95.909805
163.035614	97.219803
165.048767	102.509476
167.066162	123.778404
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173.033142	18.39616
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179.067703	176.561874
186.061584	29.772627
187.034683	67.448662
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187.082428	53.553692
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196.051422	137.415787
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247.095932	91.239326
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298.118225	1747.635498
309.075653	199.52446
378.107666	1259.954102
378.115265	102.771973
378.121368	77.836021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226536
PEPMASS=512.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefetamet pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)
INCHIAUX=DASYMCLQENWCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226536
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276.03656	57.051346
277.020477	72.018753
279.037476	126.770081
281.031555	55.59259
285.011139	1286.567627
285.028717	60.634914
294.078186	55.290516
311.063568	45.256012
323.024323	46.459698
323.030731	75.273743
324.059235	159.299713
341.080627	49.152279
351.022095	130.58429
352.053406	45.291607
380.046844	424.46524
398.059662	1751.42749
399.050903	66.178543
399.06485	54.449398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226537
PEPMASS=534.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefetamet pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1
INCHI=InChI=1S/C20H25N5O7S2/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26)
INCHIAUX=DASYMCLQENWCJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226537
SCANS=15054
57.070759	444.099335
205.01593	86.200264
232.001663	145.547028
247.083908	110.836029
275.969757	93.908607
306.995636	146.763443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226538
PEPMASS=285.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Gangamicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(NC2CCCCCCC2)=CC(=O)c2c1cccn2
INCHI=InChI=1S/C17H20N2O2/c20-15-11-14(17(21)13-9-6-10-18-16(13)15)19-12-7-4-2-1-3-5-8-12/h6,9-12,19H,1-5,7-8H2
INCHIAUX=UCBSXTTUNYWOCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226538
SCANS=15055
38.015232	24.307335
39.023727	159.970245
41.038609	269.717041
43.018497	25.699797
43.053837	27.978437
46.029285	13.467638
55.054218	383.733948
55.061428	30.074909
57.070473	43.146511
67.055313	28.070332
69.069855	764.768555
69.077576	29.405556
78.032944	31.353722
79.041565	99.815964
91.053993	35.670269
92.0494	62.648708
102.034409	90.001808
104.048279	97.701897
105.044945	207.014709
108.043137	56.251385
116.06134	30.082571
119.061203	80.034309
120.044342	54.3507
129.048798	38.715626
130.028152	79.366402
133.040558	66.252586
147.055176	519.476501
148.039108	458.160309
160.040924	61.198563
175.04985	3044.164795
175.061676	94.8106
189.066605	23.121401
285.151581	34.754467
285.160492	124.592216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226540
PEPMASS=497.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selexipag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
INCHI=InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
INCHIAUX=QXWZQTURMXZVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226540
SCANS=15057
41.03849	167.157654
43.017284	82.250671
43.054134	217.614716
53.038605	147.951675
54.032631	140.624756
55.05444	3162.522217
57.069801	159.312927
58.028252	396.712372
58.064964	338.940643
59.990826	99.488304
67.028404	84.580429
67.054153	347.497955
68.048439	151.665314
70.027397	101.40377
70.064835	1210.723022
70.073334	90.570877
71.049477	505.654419
72.080841	914.901917
73.064171	445.438629
76.039413	2677.522705
78.000572	4060.150635
78.984406	185.709839
80.049545	158.687225
81.043892	182.244736
81.056648	78.458153
82.065346	579.264221
85.064301	451.373505
85.070229	179.09314
88.03978	390.807861
91.053764	800.685608
94.065811	277.064911
95.060173	259.690002
96.011169	1756.469482
96.080353	126.526962
97.07489	208.772186
98.094727	160.18605
103.054039	3284.946289
104.049187	1394.229614
108.011429	1678.476074
109.076714	137.559158
110.005898	83.516655
110.095535	99.42971
112.0765	136.492752
112.111565	218.656082
116.050209	155.462311
117.05719	92.440781
118.06472	286.213928
120.081116	159.967499
121.075325	228.26857
123.093246	87.704689
124.074043	79.345039
128.049011	1443.273193
130.064804	583.323975
130.086288	379.396362
131.05986	118.606293
136.00592	6736.751953
138.002686	122.800713
143.059906	218.203232
145.075562	228.394135
146.096375	119.816063
149.106827	255.634506
150.057709	403.337891
152.063141	120.52092
154.016891	541.028198
155.060791	978.081177
155.087189	166.05246
157.073975	225.045288
158.096527	226.50267
166.015686	220.155273
167.079117	79.333504
167.087234	404.784821
170.095337	236.197571
177.071594	136.305313
178.077744	320.431305
179.085144	421.447876
182.066452	242.120697
193.088089	454.263855
194.097198	586.179321
204.081375	706.927307
206.096512	278.696106
208.065384	440.486389
209.107162	128.668045
211.109711	89.469238
221.107086	1828.74939
232.098526	131.387115
233.107697	2269.769287
246.104263	172.585556
247.106689	349.744476
247.12587	104.5513
248.118896	1830.371338
248.132431	118.762314
260.118256	7747.585938
260.131134	81.64888
261.140564	302.372131
263.15921	370.267426
265.122314	208.990387
273.138519	333.960358
273.144867	130.78331
274.134064	698.342163
274.144501	107.669167
275.153381	200.851501
285.140106	477.161316
287.154541	255.852295
289.149231	124.671494
289.157806	455.494965
290.166382	1424.811523
300.148926	1426.258667
302.118195	110.992683
302.165039	26354.347656
302.185974	206.57135
316.179535	234.662842
318.160431	697.249573
320.175537	994.782593
330.151306	79.91124
332.175598	2779.973389
344.211609	4232.623535
359.186951	2385.245605
360.174194	94.870506
362.222198	734.618225
375.226624	106.966667
376.190796	92.078384
377.197144	14387.99707
378.185272	949.949036
394.178314	98.172073
401.234772	2173.478271
419.243195	5638.284668
420.2276	1075.950562
421.24176	87.433502
438.146515	159.38887
440.166351	105.682915
453.156128	80.972305
454.163727	489.227356
455.174561	40869.453125
455.202118	389.815063
457.153473	156.513306
497.184296	120.65274
497.222168	29107.144531
497.241974	83.030441
497.25058	126.607903
499.219055	856.714539
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226541
PEPMASS=442.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226541
SCANS=15058
372.045258	22.0
423.742126	11.0
442.034058	50.0
442.162842	88.0
442.22229	69.0
443.676727	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226542
PEPMASS=420.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ragaglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
INCHI=InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
INCHIAUX=WMUIIGVAWPWQAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226542
SCANS=15059
91.053787	514.808777
104.049393	269.657532
116.050568	117.642464
117.057121	643.617188
117.069664	106.963181
132.044479	157.438675
149.05838	131.025085
154.065323	155.270706
165.07045	406.661133
167.075363	215.537491
182.06015	1754.802612
182.096893	507.412354
183.067688	6547.304688
184.087173	30.308163
196.075851	137.163696
210.091431	2428.679443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226543
PEPMASS=436.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9452900 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C26H23NO4/c1-29-24(28)18-30-22-14-8-9-19(17-22)15-16-23-27-25(20-10-4-2-5-11-20)26(31-23)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
INCHIAUX=FBBNYSDJDZOGMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226543
SCANS=15060
110.068077	142.0
189.038849	37.0
263.200562	98.0
380.24826	88.0
425.878632	11.0
436.13797	138.490189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226544
PEPMASS=414.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9452900 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1cccc(CCc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
INCHI=InChI=1S/C26H23NO4/c1-29-24(28)18-30-22-14-8-9-19(17-22)15-16-23-27-25(20-10-4-2-5-11-20)26(31-23)21-12-6-3-7-13-21/h2-14,17H,15-16,18H2,1H3
INCHIAUX=FBBNYSDJDZOGMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226544
SCANS=15061
45.03347	576.943237
51.022411	547.148193
55.017838	885.421387
73.02861	306.393219
77.038254	9222.711914
78.046181	1362.529175
90.045677	95.015182
91.053978	11881.966797
91.064636	148.715576
93.069946	1481.706665
95.049919	550.932068
102.046066	296.968567
102.953766	85.408386
103.041924	150.56131
103.054459	121802.234375
103.066376	4017.499268
103.348579	300.983734
103.354446	300.019165
104.024269	84.652328
104.049568	6501.933105
104.915741	88.431152
105.033409	32082.785156
105.045296	413.448578
105.070114	5947.072266
105.0811	147.100769
106.045959	91.030357
106.064285	590.338989
107.04895	2967.168213
115.053711	2579.757812
116.049271	933.08667
117.033539	257.300842
117.069778	2757.159912
119.048866	1755.757935
119.059639	231.900253
121.064339	6210.695312
127.054283	478.059631
128.049255	1956.719971
128.058365	242.667511
128.063431	192.78894
130.038513	173.075897
130.064987	11613.929688
131.049133	4991.104492
132.044296	1208.238159
133.064606	7840.8125
143.05867	180.776291
145.064285	3681.562012
146.059998	826.781738
147.042709	724.300049
148.074097	344.399872
149.059723	807.886536
151.055496	599.633728
152.061234	6936.25
155.063126	205.342606
156.044113	845.210327
158.058731	820.500549
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160.075348	3215.185547
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176.061752	404.969452
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195.080383	14520.166992
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205.084106	610.427063
206.072693	113.068306
206.096405	9807.474609
207.081085	1509.064697
208.075592	154.302124
209.094971	522.36853
210.09079	371.3461
211.096954	118.314781
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219.080444	227.504517
219.102585	941.381714
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221.119324	1197.629883
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223.111633	699.742798
230.096497	79.010117
231.079758	237.060715
232.085052	153.09108
233.09288	279.066956
234.091125	11920.512695
235.076218	113.664978
235.098846	16244.151367
235.119568	131.652328
240.080048	92.027832
246.091202	601.496033
247.09903	3893.545898
250.088974	197.25882
259.099091	149.050598
263.096924	237.859787
263.124969	82.649803
267.104095	183.642212
282.128998	435.108795
283.108856	105.691856
295.115723	179.745941
306.126221	402.801208
307.128937	154.753525
309.127136	451.992676
310.131622	138.080963
318.128662	324.441315
322.122192	83.01265
323.131775	139.42717
324.126312	110.84568
324.137177	633.938232
326.154327	1384.570435
336.138702	1635.682861
337.121735	365.316223
340.135834	1245.487549
341.141205	7228.287598
354.149231	14847.418945
355.169983	195.744888
368.165192	113.962051
382.144196	3214.939209
383.166321	81.35273
386.174927	483.057098
387.183075	107.053131
396.151978	168.665741
397.161957	131.312256
414.005615	110.361183
414.101654	124.362846
414.125641	217.994904
414.171478	99876.554688
414.194794	2464.395508
414.332764	132.75592
414.775543	98.672028
415.116425	81.29454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226545
PEPMASS=369.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolunicant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
INCHI=InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
INCHIAUX=DTJQBBHYRQYDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226545
SCANS=15062
39.023144	97.735199
42.034359	325.025696
44.04995	814.798645
45.034126	248.342072
55.017761	81.028679
55.055065	119.58889
56.049355	417.096436
58.065426	1397.455933
58.074772	88.188194
65.038422	118.598442
67.054596	620.629028
68.049866	507.700806
69.069664	150.269287
70.064957	380.091095
71.048187	120.074394
77.0383	337.700348
79.054512	530.1922
80.049255	269.465332
81.03392	93.991081
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103.054581	128.218246
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120.080368	725.953247
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128.061508	219.182816
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174.090134	141.837921
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180.080612	664.810974
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194.118317	397.100098
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196.111145	245.354538
198.091644	249.278519
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208.112549	241.759079
208.132019	173.328522
209.10704	1158.420898
218.097885	113.577477
220.111755	359.889648
221.107605	467.803741
222.127304	267.722443
223.123611	305.067444
226.143356	274.597076
228.102554	170.786942
232.111938	127.577721
233.120956	89.94902
234.128555	390.514069
235.120468	89.475204
237.102341	83.564262
238.143967	257.760101
248.143494	323.911133
260.142242	279.331116
262.121948	209.668228
266.154236	715.738159
277.17038	1041.937622
278.157928	86.376808
280.137634	80.861603
280.161255	98.667389
280.170532	1331.464233
283.134064	81.120689
292.168976	300.930969
294.147461	233.215012
305.164368	732.126282
305.172668	108.649605
309.162415	141.017914
309.19632	6397.847656
337.191132	20884.558594
338.184082	150.139084
338.210846	132.166473
369.093506	84.246529
369.18222	131.073105
369.217651	51851.3125
369.240387	531.771423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226546
PEPMASS=475.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226546
SCANS=15063
22.215771	84.654724
37.911129	87.819572
42.032978	104.306732
51.022873	261.920166
52.898006	31.34819
53.03878	7971.655762
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53.564194	45.496265
56.990719	59.142227
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81.014984	18.75334
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81.044601	10642.665039
81.288086	143.54422
81.294586	728.03479
81.300369	813.065063
81.413208	33.425838
81.44474	23.854395
81.487373	29.63405
81.533745	20.688652
81.614105	22.991852
81.675385	61.286869
81.760353	21.003984
81.792061	21.926302
81.821396	19.964714
81.973511	40.541035
86.059906	94.265984
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107.048073	607.311096
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118.476265	74.584
119.035294	5692.618652
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133.064529	177.794479
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136.016647	99.813759
136.032547	90.567467
136.040924	110.83049
136.046921	234.204529
136.062012	287674.4375
136.076004	10433.912109
136.162628	89.162331
136.220688	19.154726
136.250626	23.366959
136.400665	684.198242
136.407883	720.164795
136.464005	48.537838
136.588745	36.123203
136.626114	33.088848
136.6604	13.566235
136.681473	43.041752
136.74707	54.415386
136.816177	34.978825
136.825363	120.04847
136.934647	19.102171
136.952515	46.789066
136.976334	24.657166
137.026566	22.024197
137.032074	23.854395
137.047424	154.090546
137.059036	4083.406494
137.076843	44.846539
137.119797	11.874642
137.158768	34.431614
137.234482	43.594452
137.242401	11.90092
137.258438	80.553925
137.411728	38.808731
137.432617	51.354755
137.449142	16.791752
137.576279	19.075891
137.828125	28.771505
137.919144	46.951359
137.953537	40.402428
137.970139	26.88875
138.030396	255.689728
138.123901	19.319611
138.200836	18.727062
138.362122	33.036293
166.026596	625.129578
169.005493	1020.664062
170.008011	174.141312
186.031998	561.41864
194.03862	215.699951
212.047714	2169.289062
216.088348	2134.556885
235.051788	211.502167
237.030914	1342.730469
252.079071	187.497314
262.06601	205.286209
263.047241	497.503418
280.072601	1369.737671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226547
PEPMASS=497.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226547
SCANS=15064
33.28989	11.0
34.833401	11.0
81.033211	770.0
126.050575	102.0
127.174545	11.0
133.267853	11.0
136.0634	425.005463
160.015091	102.0
182.670547	11.0
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236.830246	11.0
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248.920914	11.0
254.221954	11.0
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449.220673	11.0
498.136719	116.0
528.323853	11.0
538.319946	20.0
579.513245	11.0
654.428711	11.0
832.950867	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226548
PEPMASS=287.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thonzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
INCHI=InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
INCHIAUX=GULNIHOSWFYMRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226548
SCANS=15065
52.031208	262.857391
55.018112	908.832703
55.022408	72.249382
55.054016	231.882538
57.058281	71.602226
65.038429	2978.630859
67.055214	379.930359
69.035233	103.781532
70.065536	518.689636
72.080841	2345.942627
73.08532	121.030922
77.038696	39826.125
77.049797	193.428696
77.683716	50.946827
77.908646	15.095218
78.316231	21.58532
79.017906	937.622864
91.054092	33560.277344
91.066078	271.157043
91.471573	40.302559
93.032501	108.86274
93.069962	3583.902832
95.049423	1675.115356
103.053673	974.493835
105.04512	806.017761
106.040901	7266.212891
120.055458	249.596878
120.987244	32.229591
120.999031	426.277863
121.043617	70.039154
121.049561	181.361511
121.065163	504699.96875
121.078033	26375.449219
121.158226	199.117905
121.383438	1356.37439
121.390381	1686.512085
121.481186	38.588211
121.770882	14.602225
121.874962	82.770409
121.947723	25.862736
122.204788	18.14839
122.255119	22.369743
122.374977	18.739489
122.441063	87.249382
122.637466	26.327698
242.128601	1545.100342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226549
PEPMASS=381.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trabodenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O
INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)
INCHIAUX=AQLVRTWKJDTWQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226549
SCANS=15066
41.038685	117.0
54.138973	11.0
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246.135239	19154.054688
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246.165649	49.0
246.180435	95.0
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246.498428	12.0
246.518158	80.0
246.626678	11.0
246.981979	11.0
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247.060974	16.0
247.125168	57.0
247.147385	191.0
247.291718	51.0
247.302963	12.0
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248.081589	38.0
248.613739	14.0
249.808823	46.0
260.146057	126.0
270.139984	99.0
273.747864	23.0
281.069641	11.0
288.143829	222.0
512.118286	11.0
528.656006	11.0
634.747131	12.0
645.220215	11.0
672.568787	11.0
702.69812	11.0
764.589844	11.0
779.567261	11.0
838.090027	11.0
915.532898	11.0
1216.003296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226550
PEPMASS=345.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226550
SCANS=15067
51.024647	97.157005
55.017372	342.841736
56.051403	110.584297
70.065315	302.408813
77.039047	421.865509
78.034134	1021.283936
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101.038002	121.177101
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117.069916	725.04071
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121.076317	16309.697266
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152.057388	75.563736
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154.054077	79.161781
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183.170837	37.243706
183.187851	34.234894
184.069427	64.266243
190.097198	137.972382
345.167755	24.232283
345.172913	454.411041
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226551
PEPMASS=285.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=100241-46-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(N2CCN(c3cccc(C)c3)CC2)cc1
INCHI=InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
INCHIAUX=DDOAUTHWSCUHQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226551
SCANS=15068
39.023109	413.434357
41.026581	138.343445
42.034557	1919.796631
44.049862	2111.446533
44.056206	72.606087
51.023315	440.415344
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160.112274	2035.81189
161.073074	147.418015
161.10965	72.341629
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173.10704	337.409668
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178.097504	21288.939453
212.120178	90.408623
226.133713	2655.326172
240.111786	75.677765
255.124573	173.520874
283.157013	498.042236
285.171295	6035.222168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226552
PEPMASS=323.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolnapersine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1
INCHI=InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3
INCHIAUX=ZYGBSDBJSDMKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226552
SCANS=15069
41.039093	80.537544
43.019142	115.621254
44.049458	99.130424
53.038685	76.930374
55.018444	437.759216
65.038208	122.837311
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103.055412	168.908447
104.061707	334.684448
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117.06955	734.369812
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128.062469	449.38797
129.069473	699.114868
131.048523	239.203934
132.057053	3944.456787
132.080795	276.709198
132.743546	18.52915
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147.093872	137.872955
147.102737	86.080513
147.705414	12.738233
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155.060776	132.455353
174.213745	45.496357
175.121979	109.10775
177.138992	4310.222168
178.069214	33.954273
323.212189	734.28479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226553
PEPMASS=463.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone hemisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O
INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)
INCHIAUX=VWQWXZAWFPZJDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226553
SCANS=15070
43.017918	213.054626
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223.149872	175.462448
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237.124008	63.24382
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241.152817	78.352242
241.160294	383.504272
249.163269	194.00708
251.143677	105.473907
253.160141	133.975845
257.155273	49.245613
265.158661	57.468487
267.138428	39.583839
267.173187	288.600128
279.176453	87.510132
281.191589	76.887833
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298.18985	146.513428
309.185089	840.350769
327.197662	522.187378
345.197937	30.10372
345.207397	193.820786
427.210449	48.048378
445.220581	54.0373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226554
PEPMASS=359.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
INCHIAUX=HDLFZCDEGAWEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226554
SCANS=15071
42.033287	60.397083
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58.008224	131.46582
64.018356	1113.05249
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65.026413	53.281742
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249.089447	22.741068
253.060226	25.725573
253.069656	917.102295
254.065613	35.563354
269.092926	22.800875
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270.098663	30.752602
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290.078217	22.023481
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298.070374	24.842749
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319.080231	60.109802
319.091492	1354.077637
320.08551	45.958782
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338.961365	22.227287
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340.114349	34.89555
340.133911	24.648132
340.271423	21.712587
341.089081	50.280231
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359.07309	40.27906
359.088348	41.03875
359.104065	26319.798828
359.127136	157.397232
360.808289	21.965153
361.114655	24.364975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226555
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226555
SCANS=15072
55.05402	24.427835
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57.044937	224.038559
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145.075729	2436.122559
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155.062378	73.175682
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157.075562	754.503296
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170.072128	122.267128
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182.068085	77.059761
188.0811	2403.855225
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228.076569	16068.192383
228.095657	109.880798
229.071274	182.851303
229.169312	23.219805
299.14325	111.928017
299.151215	279.292816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226556
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226556
SCANS=15073
35.898148	11.0
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1004.88324	11.0
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1194.368164	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226557
PEPMASS=402.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BVT-14225 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2c(C)c(Cl)ccc2)n1
INCHI=InChI=1S/C16H20ClN3O3S2/c1-4-20(5-2)15(21)9-12-10-24-16(18-12)19-25(22,23)14-8-6-7-13(17)11(14)3/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
INCHIAUX=PNFMZAHWOASGJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226557
SCANS=15074
34.757126	41.372345
44.013435	1109.374512
46.065689	151.578766
69.988678	51.388603
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303.923676	23.791344
328.986145	154.240829
384.061707	64.845314
402.071014	1164.049683
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226559
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226560
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016226561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226561
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231.320007	31.089579
231.367783	48.190708
231.553314	48.679672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226562
PEPMASS=287.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thonzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
INCHI=InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
INCHIAUX=GULNIHOSWFYMRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226562
SCANS=15079
58.068024	76.0
61.945011	109.0
77.0383	1015.548157
91.053101	775.0
93.069756	97.0
102.044762	102.0
121.064751	3947.414062
122.056725	30.0
123.46801	26.0
324.754669	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226563
PEPMASS=381.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trabodenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O
INCHI=InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)
INCHIAUX=AQLVRTWKJDTWQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226563
SCANS=15080
41.037891	337.681427
69.069481	1460.591797
81.044365	75.213013
96.05555	84.795853
108.055023	66.184059
121.050072	96.387505
123.06575	81.648323
133.050339	535.44043
136.061478	1409.072998
148.061722	181.600052
149.070786	753.294067
178.057327	51.357342
178.07251	9202.726562
178.103027	19.170162
179.066833	123.197983
204.124252	528.771057
217.133087	155.035904
246.13501	22687.201172
246.155136	41.444698
246.94278	23.111166
247.168411	46.902805
247.534698	32.355991
247.760468	32.017551
248.363083	27.320307
260.150879	180.328232
288.135468	50.907734
288.144073	132.788513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226564
PEPMASS=369.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolunicant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
INCHI=InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
INCHIAUX=DTJQBBHYRQYDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226564
SCANS=15081
41.037987	115.267456
42.033646	162.100449
44.049114	862.10968
45.033424	429.270172
55.018051	76.39209
55.053505	324.15332
56.049042	522.915649
58.06485	1211.192993
65.038246	79.141357
67.053818	815.911926
68.049385	262.247498
69.068855	98.490837
70.065269	371.388031
71.048492	243.383911
77.038315	637.718201
79.053421	474.617371
80.049294	502.569794
81.069672	420.038177
82.065033	725.450317
84.079597	156.644394
91.053665	1243.949097
91.062935	133.347092
92.049713	179.005356
93.056847	288.073059
93.069725	598.218872
94.064774	906.862305
95.085564	148.244415
96.080498	814.696289
97.064812	350.506348
103.054169	274.871521
105.06958	1057.152588
106.06411	339.299072
107.08419	150.366104
108.080269	1365.462769
110.096001	328.322815
113.059601	120.680832
115.054382	631.483765
117.057053	206.63826
117.069901	1041.242188
118.065086	676.780334
119.085876	470.831421
120.080635	732.632263
122.095924	870.984802
124.076027	84.554848
126.054306	97.597366
128.04834	151.40065
128.107941	124.611137
129.069565	482.906464
130.065048	2420.61377
131.049103	326.580963
131.08638	127.804871
132.080078	411.146606
133.064575	150.468765
134.096603	778.399841
135.079819	121.417534
136.112701	727.649902
138.055008	82.299927
140.106033	107.12352
142.063614	306.709869
142.123474	131.562164
143.084778	187.293671
144.03479	77.925468
144.068176	264.667358
144.080826	4793.152832
144.090271	84.883331
145.079819	82.533325
146.095856	793.4375
148.112869	119.517944
152.069824	220.103683
152.107071	629.013367
154.064819	377.613007
154.122665	212.190414
156.080811	881.901978
157.091431	86.127357
158.082855	78.274498
158.09613	437.381683
162.091034	301.301086
164.107773	111.50238
166.122482	2017.507935
167.073563	257.507538
168.067734	98.26355
168.080399	873.873169
169.079346	104.728111
170.095169	315.562286
171.092453	255.654083
172.112686	104.199768
177.091812	99.499252
180.081406	563.980469
180.135391	176.838516
182.095703	267.871002
183.088699	148.771286
183.094742	109.384415
184.101639	76.493713
184.110977	151.471786
194.098694	162.395554
194.114212	183.86795
194.120148	144.821686
195.091202	119.598915
196.075089	162.823959
196.113647	215.743652
197.109024	87.010506
198.09552	135.084854
200.106323	252.637985
204.080872	104.971764
206.095123	257.147125
206.117294	79.119659
208.075836	141.015717
208.101151	178.768219
208.132278	122.2593
209.107803	1271.565063
216.104599	96.328758
218.093765	120.360741
219.104965	169.071625
220.111038	301.871704
221.10498	419.07431
221.119308	142.908279
222.087036	81.343086
222.127869	108.989891
223.122192	332.090271
226.141373	155.456085
228.101624	229.00528
234.092072	94.222939
234.127213	420.534729
237.105133	128.191956
237.138336	121.931267
238.141678	154.458893
246.126678	267.054108
248.106461	75.509758
248.144165	307.937866
249.138947	118.326691
256.132446	79.30381
260.14444	148.10321
263.155823	215.017075
266.153442	438.593811
277.170013	708.809143
278.152649	91.344666
278.1698	79.155602
280.16983	852.883423
282.136536	91.789604
292.169159	81.319679
294.149567	126.006073
305.165375	803.242554
309.195312	6150.693848
337.190735	17587.480469
337.210266	80.185379
369.216797	37227.96875
369.240723	251.216141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226565
PEPMASS=323.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolnapersine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1
INCHI=InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3
INCHIAUX=ZYGBSDBJSDMKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226565
SCANS=15082
77.038528	124.641426
79.054016	91.580688
91.05397	1756.116333
104.062012	112.855927
107.048737	2188.970215
115.053642	62.828003
117.059334	86.079613
117.069527	174.699234
119.049316	51.969757
119.073059	173.549606
119.085381	1586.75354
127.053856	68.90004
128.061264	117.294807
131.04985	121.6642
132.057129	1073.200928
132.080841	57.416771
134.096909	548.516846
147.08046	6683.338867
147.091431	58.387516
147.098389	95.044182
177.138245	793.734802
323.211395	216.382584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226566
PEPMASS=277.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clenbuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226566
SCANS=15083
37.007763	103.887558
41.038376	699.272156
57.069466	4977.412598
57.077801	129.31485
57.735054	25.109186
60.043995	138.691437
77.037895	334.299225
92.049728	175.649094
104.049194	1787.503174
105.057465	482.882507
106.064476	1061.94812
113.014069	114.056633
115.041664	78.374023
117.04528	76.879669
117.057854	128.551453
127.018738	120.378029
130.051895	83.745865
131.060318	5763.23877
132.068054	27424.089844
132.082352	106.5662
133.069443	807.181091
133.181213	31.633429
133.957474	23.47563
134.080292	31.085711
140.026001	6185.834473
142.022842	317.763092
150.009766	124.662674
151.018097	2826.596191
153.014771	187.263321
160.979141	198.318985
167.037262	8312.824219
167.778488	61.544956
168.022278	51.855515
168.026871	13.16049
168.044754	18601.541016
168.063828	165.89296
169.032883	410.318054
169.255829	15.378076
170.04158	912.805298
173.964081	115.212921
173.983093	73.012032
173.989456	125.706779
176.002899	112.581215
185.98764	872.276184
187.985397	103.186066
190.989151	156.135361
203.013641	17549.492188
203.031433	146.086121
204.432388	19.431211
205.010452	2196.724609
205.180984	22.077942
221.024506	378.239899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226567
PEPMASS=475.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226567
SCANS=15084
53.038155	2816.204102
53.046326	46.653625
80.986435	72.260788
81.033058	65681.84375
81.043396	922.741211
81.294952	79.524391
81.656746	32.35894
81.737686	19.438023
81.754318	33.611919
81.795227	23.998711
81.953453	27.435663
82.11705	13.165933
82.553566	15.274313
82.903885	32.559425
92.023109	61.26667
109.049477	174.961807
119.034805	2209.567871
132.080582	90.020149
135.92894	18.75334
136.042496	56.799515
136.061646	63758.179688
136.072357	137.919785
136.669464	16.175982
136.827545	31.034822
137.11853	17.485598
166.026215	69.993385
169.005219	327.641388
186.033676	64.002289
212.046356	654.400146
216.088104	280.837433
217.091034	68.232063
235.052414	71.326721
237.030487	352.190704
280.071869	317.542664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226568
PEPMASS=497.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226568
SCANS=15085
81.033119	373.0
82.088181	25.0
126.067924	129.0
160.012329	166.0
170.041367	79.0
216.088425	75.0
223.131195	69.0
238.071411	134.0
1040.473389	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226569
PEPMASS=345.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226569
SCANS=15086
55.016548	43.112606
70.064331	247.803467
77.038757	209.24649
78.033257	471.303436
84.068169	65.372459
94.065308	233.31424
95.059631	350.985931
96.043236	223.298706
107.060616	135.247559
116.050415	135.599472
117.068481	224.377441
119.060867	222.462646
121.059113	71.78643
121.075836	9902.527344
121.087547	113.917114
121.096634	37.983089
122.075539	141.131348
125.038406	66.0308
127.053902	20983.931641
127.066261	139.379715
128.048965	1332.505005
128.152252	24.489845
139.054657	1019.85199
140.049362	432.434082
145.064774	3265.213623
145.07663	94.470482
146.059265	449.266479
147.09111	650.826416
152.047577	333.69104
153.057968	1832.615601
154.06514	32318.328125
154.080643	274.050354
154.689178	28.057915
154.708115	25.086462
154.777679	16.40185
155.060303	5059.469238
162.103165	293.291107
164.118256	7527.141602
172.074219	59.770969
180.054703	183.083969
181.076416	145.041718
181.902649	11.765114
182.059769	21405.632812
182.075928	106.050331
183.05484	58.448051
183.194366	20.94627
183.410843	28.369396
183.529114	33.522591
345.173096	142.0168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226570
PEPMASS=276.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipamfylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
INCHI=InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)
INCHIAUX=KSPYMJJKQMWWNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226570
SCANS=15087
39.022358	213.88765
43.0285	314.632568
55.028313	666.983826
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179.092957	1809.881104
180.049591	138.439362
191.09053	250.479782
222.101471	182.623077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226572
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone hemisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226572
SCANS=15089
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291.171448	112.281448
309.184845	120.443748
327.194794	280.371399
345.206909	55.518658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226573
PEPMASS=359.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1
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INCHIAUX=HDLFZCDEGAWEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226573
SCANS=15090
42.033184	73.736931
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295.091736	48.231426
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319.09256	694.489624
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339.097443	19411.541016
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339.27774	15.773608
340.111633	64.405197
340.114044	17.796213
340.329437	23.931606
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359.10379	18547.779297
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360.093994	14.705282
360.128143	28.184071
360.80304	18.783142
361.103058	73.792877
361.110352	22.794893
362.04126	12.980847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226575
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226575
SCANS=15092
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299.151825	199.332138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226576
PEPMASS=623.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1779419 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1
INCHI=InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3
INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226576
SCANS=15093
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485.0961	232.100616
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592.130493	195.670929
593.138916	24.808607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226577
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXAMETHASONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
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INCHIAUX=AKUJBENLRBOFTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226577
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248.118637	55.146351
249.125824	148.252014
250.165131	45.156036
251.141693	139.012115
253.121735	326.874878
253.158463	288.813873
255.137955	132.343781
259.110809	130.713181
261.129639	110.487778
262.136322	142.438736
265.157349	208.282974
267.132385	80.496246
267.174103	170.421753
273.161926	77.912674
275.141144	212.433716
276.112183	77.11219
277.156525	474.982056
279.174469	267.505066
286.132324	34.321629
286.138306	62.741776
289.158508	157.93071
290.131287	98.383354
291.161011	50.396908
291.174255	626.617004
293.153778	57.73597
295.167999	99.149483
301.156006	30.776459
301.16275	324.034515
304.145721	115.087067
307.160492	67.863937
307.168793	104.164696
309.171875	30.854876
309.186005	207.22348
319.16095	92.082375
319.169739	368.975159
325.180115	87.901604
337.181366	309.554565
364.169159	37.544598
397.20108	98.755615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226578
PEPMASS=385.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEGESTROL ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C
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INCHIAUX=RQZAXGRLVPAYTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226578
SCANS=15095
41.038883	238.084412
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183.116882	2292.936279
185.096024	227.017853
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187.113022	1809.722778
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210.131485	90.300995
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211.148834	2171.192139
213.129974	370.906403
215.14357	427.100189
221.130844	320.168701
223.148712	1362.298828
224.155869	9323.964844
224.172501	84.431122
225.127228	148.666626
225.14946	91.911064
229.159744	361.333252
234.140305	739.999634
237.126999	113.47113
237.163498	705.857727
239.145584	449.608643
239.179794	396.404205
241.159027	936.335144
243.176208	141.791046
248.156982	76.146683
249.1633	1117.311035
251.142761	258.272705
253.157639	409.186584
255.173538	247.538956
263.180603	318.983154
265.196106	1518.598389
267.174561	6152.091797
281.190338	1531.770752
282.197662	5174.46875
292.184021	207.662109
295.16806	146.448868
307.2052	968.448425
325.216644	1924.576294
326.22345	167.781357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226579
PEPMASS=275.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXCHLORPHENIRAMINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
INCHIAUX=SOYKEARSMXGVTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226579
SCANS=15096
65.038597	604.67157
78.034683	186.312119
79.037048	110.167152
89.037941	466.2677
91.053932	2291.228271
92.049553	1087.027832
94.065117	163.986176
98.998283	74.150398
104.050453	132.910767
115.053017	390.295258
117.057419	2824.556885
117.065315	65.584831
118.065033	6803.413574
125.015068	4254.44043
166.064575	371.947205
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167.087341	134.231628
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180.0802	1914.217896
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228.056076	116.094681
229.937286	72.832848
229.952957	31.626728
230.00209	54.754925
230.042847	65.041901
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230.092316	488.181854
230.514374	11.158777
231.193481	38.498531
231.491089	56.387093
231.725952	44.824463
232.085846	66.743607
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226580
PEPMASS=287.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thonzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CN(CCN(C)C)c2ncccn2)cc1
INCHI=InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
INCHIAUX=GULNIHOSWFYMRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226580
SCANS=15097
50.014801	142.908783
51.023422	448.16861
53.038544	208.470139
55.019203	232.982376
65.03875	544.111755
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70.065506	161.836243
72.080513	635.514343
77.027908	40.060051
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81.033638	32.813015
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91.889374	33.576893
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120.978706	45.639553
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121.046036	110.667091
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136.086288	110.493851
165.11467	80.375801
242.129272	640.40686
243.131653	132.871201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226581
PEPMASS=381.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trabodenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O
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INCHIAUX=AQLVRTWKJDTWQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226581
SCANS=15098
38.015038	70.219574
41.039314	107.969582
69.069733	683.143616
106.039345	76.175385
121.052597	69.372246
123.065018	77.578583
133.050552	247.445084
136.061508	1243.697632
148.061539	220.931686
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161.04483	75.759163
178.072113	6611.545898
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246.900574	25.73785
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247.271301	15.642487
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260.149994	69.186958
288.138306	43.765347
288.143951	331.573975
288.150513	64.831963
334.151245	70.399704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226582
PEPMASS=369.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zolunicant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
INCHI=InChI=1S/C22H28N2O3/c1-26-10-8-15-11-14-12-22(21(25)27-2)19-17(7-9-24(13-14)20(15)22)16-5-3-4-6-18(16)23-19/h3-6,14-15,20,23H,7-13H2,1-2H3
INCHIAUX=DTJQBBHYRQYDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226582
SCANS=15099
41.039883	144.438553
42.034309	195.087265
44.04985	796.973328
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58.064991	1036.139038
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93.07	715.697571
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305.165924	722.432251
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337.190704	19070.34375
339.209229	147.129623
369.217621	43374.105469
369.241669	318.84494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226583
PEPMASS=323.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tolnapersine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1N1CCN(C2CCc3c(ccc(O)c3)C2)CC1
INCHI=InChI=1S/C21H26N2O/c1-16-4-2-3-5-21(16)23-12-10-22(11-13-23)19-8-6-18-15-20(24)9-7-17(18)14-19/h2-5,7,9,15,19,24H,6,8,10-14H2,1H3
INCHIAUX=ZYGBSDBJSDMKLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226583
SCANS=15100
69.03447	63.294479
77.038719	98.273407
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91.054192	1680.196655
103.054832	122.377502
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132.056976	1018.12561
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147.092514	89.108376
147.93132	23.408806
177.138885	831.129089
177.14595	132.360657
323.211517	158.181641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226584
PEPMASS=623.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1779419 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCc1cc(C2(N3CCCC3c3ncco3)C(=O)N(S(=O)(=O)c3ccc(OC)cc3)c3c2cc(Cl)cc3)c(OC)cc1
INCHI=InChI=1S/C31H31ClN4O6S/c1-33-19-20-6-13-28(41-3)25(17-20)31(35-15-4-5-27(35)29-34-14-16-42-29)24-18-21(32)7-12-26(24)36(30(31)37)43(38,39)23-10-8-22(40-2)9-11-23/h6-14,16-18,27,33H,4-5,15,19H2,1-3H3
INCHIAUX=CCDGXHHJZYGCCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226584
SCANS=15101
42.034355	319.067902
44.049988	408.385956
50.014927	41.306221
51.023239	60.656982
64.029968	64.349403
77.038681	3169.642822
77.044228	46.872391
79.054413	436.668396
91.053864	96.328377
92.025391	592.949341
93.069397	30.246016
95.048264	136.263885
105.046303	169.808838
106.041054	328.995636
107.049156	5639.533203
107.061104	108.607719
121.064835	338.225433
123.043724	5775.477539
123.048882	62.700554
123.056824	95.900688
125.059715	1478.872314
133.028107	41.341957
134.0354	163.81517
135.055145	6165.231934
135.069336	158.156586
136.075226	40.019539
137.069962	92.116478
148.077698	37.426739
152.025253	105.255249
153.016083	50.356697
155.015503	148.890442
159.043457	55.166546
170.980347	42.078972
171.011047	10472.248047
171.028549	59.710396
173.00589	33.797859
173.009857	380.351349
179.013275	78.157959
221.079102	126.037918
221.085938	111.112427
226.037262	40.640121
226.04361	45.0966
227.047928	145.820984
228.036591	46.575432
242.038651	75.525368
245.059662	110.099815
247.055679	62.4814
248.069916	55.410191
250.085938	94.046631
254.030869	38.876545
254.036713	151.858246
255.03688	55.834709
255.044647	478.698975
256.007416	31.626953
256.036469	40.343967
256.052368	2291.677246
256.062988	29.906082
257.041016	227.748886
258.048706	664.180298
260.05246	32.384727
266.039398	65.188248
268.016357	78.62262
268.052795	75.838081
269.038757	51.644054
270.027954	67.627716
270.068787	46.996891
270.085144	33.522121
271.038635	34.44228
272.045105	31.544794
273.037415	47.389641
282.028534	54.413532
283.039307	5485.5
283.05072	83.31826
283.059509	36.998371
284.064423	68.36734
285.036743	1676.351196
285.05072	65.649437
285.077911	128.343185
286.046234	91.30896
286.08667	443.73465
287.079224	47.458698
288.052979	47.049259
288.056396	50.639145
288.082703	63.18766
297.070648	59.767361
297.079498	665.305603
299.074615	260.183044
313.073425	158.450653
313.078033	38.328476
314.071503	38.616226
314.078705	141.687988
314.083923	355.637329
316.078033	168.987122
316.083496	38.568184
325.059357	39.947903
327.119904	29.909573
346.081299	32.999096
361.074249	62.606407
362.100586	50.785984
374.081635	80.037834
376.09729	32.695641
378.09317	34.368721
379.088043	40.328472
387.094604	40.781956
388.088562	49.116962
389.088654	30.943348
390.075287	31.262558
390.091309	161.173676
392.087585	146.249466
404.097595	53.894474
404.115692	42.107597
406.087799	80.330177
414.054657	105.918869
419.045563	45.59227
420.086853	37.343243
421.121887	84.697342
422.101685	31.191425
426.05365	48.413353
427.060486	76.938766
442.050751	119.752213
453.061584	41.2542
454.051208	5849.711426
454.078308	64.26564
454.098938	33.690132
455.072052	59.868256
456.051239	2678.383301
456.065826	3058.466309
456.097076	30.304844
457.0979	56.820339
458.034851	42.322586
458.06308	1364.356201
458.075409	37.415348
459.069305	88.871101
485.093658	219.072083
487.092041	87.570091
547.110779	47.635338
564.136963	43.862221
592.117554	33.89143
592.128723	168.946198
592.133606	52.136044
594.125183	68.362839
596.171021	32.567772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226586
PEPMASS=277.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clenbuterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
INCHI=InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
INCHIAUX=STJMRWALKKWQGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226586
SCANS=15103
37.00769	98.228279
41.03854	300.011078
57.070244	5297.353516
77.038826	613.554871
92.05101	96.445679
104.049141	2023.388794
106.06575	769.720276
113.015427	328.076294
116.049225	375.652313
131.060333	5416.605957
131.072739	165.467453
132.068085	25386.703125
132.080597	173.93483
132.359604	29.369566
140.026382	5132.937988
142.021576	228.380585
151.018539	2529.263184
160.979279	415.163239
167.036865	6820.291504
168.044876	15065.119141
168.059509	324.130341
169.033783	470.750275
169.076767	59.500031
170.042099	1137.223389
173.987045	790.348206
185.987427	1423.206665
203.013779	14541.25
221.025665	253.869659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226587
PEPMASS=497.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226587
SCANS=15104
81.033096	951.005127
216.085114	106.753357
238.069946	249.013443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226588
PEPMASS=475.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxy-phosphoryl]amino]propanoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(C)NP(=O)(OCC1C=CC(n2cnc3c(N)ncnc32)O1)Oc1ccccc1
INCHI=InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)
INCHIAUX=ZBSURXIIEJERBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226588
SCANS=15105
53.03878	1627.351685
81.020386	233.384369
81.033508	39612.386719
81.044518	439.222321
81.294144	24.412956
81.528877	21.400078
81.582924	21.020432
81.901093	21.669476
81.947258	31.493887
82.084457	23.552675
82.216667	17.028139
86.06086	65.110428
109.050873	144.586258
119.03521	855.351868
136.044983	76.569572
136.061676	44076.601562
136.069397	97.619766
136.074554	192.307907
136.084229	43.74403
136.410278	12.576642
136.922028	18.672472
136.966934	22.161856
137.046356	118.723083
137.058136	795.739441
137.07724	59.689377
137.087997	13.193324
137.915756	11.658739
138.007996	17.784061
166.02536	124.256477
169.003555	85.17453
186.032043	51.267879
212.046921	326.296265
216.087875	472.37793
237.030716	214.677795
280.074799	120.228172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226589
PEPMASS=345.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=F-16618 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccccc1C=CC=CC(=O)N1CCN(c2ccccn2)CC1
INCHI=InChI=1S/C21H20N4O/c22-17-19-9-2-1-7-18(19)8-3-4-11-21(26)25-15-13-24(14-16-25)20-10-5-6-12-23-20/h1-12H,13-16H2
INCHIAUX=GDMFQEYMRVQWAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226589
SCANS=15106
55.018318	430.856323
68.051956	71.594582
70.064941	468.652191
70.070122	39.077103
77.03894	443.880463
78.034462	501.659729
94.065872	312.817932
95.060959	709.41394
96.043053	104.590469
103.05249	85.50354
107.058998	97.740265
116.049629	109.470177
117.069878	440.211151
119.060982	217.646835
121.046425	37.263092
121.063133	82.42189
121.075951	12771.044922
121.085678	107.787704
122.071861	198.20488
122.091072	57.535118
126.046814	230.666504
126.996513	37.168682
127.0345	103.905754
127.054367	24904.771484
127.066368	141.867889
127.074623	17.510174
127.980316	46.358685
128.03743	74.530441
128.049347	1485.480469
128.067551	136.244644
128.621689	17.945824
129.045029	116.294258
134.070068	150.11412
134.982788	38.449341
139.054626	1673.534424
140.050034	746.948425
145.05481	71.12468
145.064804	3702.51001
146.057465	180.528992
147.092697	397.965393
148.088333	111.072105
152.049957	642.315918
153.057587	2252.862549
153.071625	118.343704
153.083054	74.647644
154.065048	39481.328125
154.079941	256.387085
154.137817	30.656406
155.030182	17.898533
155.044281	37.867523
155.06073	6913.035645
155.127167	20.381302
155.292923	62.288681
156.043182	13.533262
162.102203	398.455627
164.118332	8949.540039
165.12587	114.711136
180.055283	121.267235
181.074112	111.963409
182.044357	52.348228
182.060165	27923.939453
182.075516	48.078079
182.858124	17.702705
183.008057	28.39097
183.052307	72.757668
190.096985	109.8069
191.103668	57.121952
225.102753	225.20816
345.170929	76.656219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226590
PEPMASS=276.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cipamfylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1
INCHI=InChI=1S/C13H17N5O2/c14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8/h7-8H,1-6H2,(H3,14,15,16)
INCHIAUX=KSPYMJJKQMWWNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226590
SCANS=15107
25.617083	21.0
25.802635	158.0
37.093731	66.0
38.006096	111.0
39.348122	12.0
42.00832	113.0
43.030109	335.0
54.932468	90.0
55.030449	896.0
55.054379	801.0
65.024132	94.0
68.047386	78.0
70.038826	87.0
71.024132	132.0
80.049797	131.0
82.064972	436.0
83.025085	165.0
83.049416	93.0
83.113838	37.0
92.050529	123.0
95.034546	251.0
95.0476	122.0
96.020866	179.0
96.991348	63.0
97.051682	591.801575
98.035133	198.0
107.060471	110.0
108.018845	125.0
108.05571	127.0
109.050407	248.0
109.075531	141.0
110.036919	100.0
110.069878	144.0
123.029472	378.0
125.044762	783.968567
133.067062	58.0
134.139969	131.0
135.067444	82.0
137.045517	1482.05481
137.082336	289.0
137.180237	11.0
138.604034	26.0
140.012894	98.0
149.081207	104.0
150.039673	128.0
151.025177	1896.0
151.061188	414.0
151.089981	111.0
151.09964	94.0
151.480209	34.0
152.020889	237.0
156.054947	131.0
157.934296	93.0
163.060654	157.0
164.06897	573.0
168.052444	1152.0
168.801178	29.0
168.931793	55.0
169.035919	104.0
169.08902	128.0
177.076752	138.0
179.087387	286.022491
179.093704	1002.445251
180.050644	113.0
180.056976	160.0
185.340759	59.0
191.091888	251.0
202.108032	107.0
206.099762	81.0
222.09404	68.0
855.987732	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226592
PEPMASS=463.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortisone hemisuccinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O
INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)
INCHIAUX=VWQWXZAWFPZJDA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226592
SCANS=15109
55.017948	180.775818
67.053802	94.152168
69.069534	30.376347
73.028412	252.842239
79.054153	128.10051
83.049767	65.961365
91.053749	106.602386
93.069489	274.286407
95.085159	154.211121
97.064026	273.789642
101.023293	1142.815674
105.068825	127.502884
107.084473	76.158249
109.066338	149.126236
119.083244	142.951843
121.065117	456.997223
121.102173	95.650658
123.080582	143.682816
131.08548	133.253143
135.077103	41.922646
142.074524	22.281385
145.065094	43.607056
145.101685	113.549194
147.081055	131.718903
147.116211	138.020401
155.086716	81.160744
157.100906	86.960548
159.116653	114.055054
161.095886	100.049316
163.112091	104.531029
169.100281	137.143692
171.117203	114.767952
173.095093	84.976402
181.099854	89.986626
185.130981	66.81794
187.109451	99.982574
189.126022	69.277824
199.110626	32.323017
199.147064	49.72089
201.126129	130.708054
205.120438	76.572197
207.116943	58.000523
209.130386	48.806927
211.149429	50.902279
213.123917	24.348253
225.128113	111.13633
227.144394	39.370453
237.128754	41.470684
239.142761	60.075325
241.154984	48.765942
241.161087	39.602318
249.165878	51.116825
265.158447	66.248268
267.173401	118.714828
269.190002	137.962509
281.153625	54.286034
291.174835	106.803268
309.185516	196.468246
327.187958	48.680443
327.194519	178.857849
345.206696	39.154823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226593
PEPMASS=359.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DSM421 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2nc(C(C)(F)F)nn2c(Nc2cnc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C14H11F5N6/c1-7-5-10(22-8-3-4-9(20-6-8)14(17,18)19)25-12(21-7)23-11(24-25)13(2,15)16/h3-6,22H,1-2H3
INCHIAUX=HDLFZCDEGAWEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226593
SCANS=15110
95.059853	60.89098
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112.028137	93.651108
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146.021317	668.196228
153.0578	1467.430176
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211.048599	419.286407
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253.068481	1582.080688
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319.081146	110.39769
319.091309	537.95105
339.097076	2781.020264
339.11795	64.130852
359.103546	7772.00293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226594
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226594
SCANS=15111
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228.076736	9179.297852
228.086273	151.043808
228.092209	103.661293
238.15799	172.635315
299.147675	143.606705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226595
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226595
SCANS=15112
200.079819	104.239677
250.057098	87.509071
321.135315	295.052277
475.208344	87.504578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226596
PEPMASS=435.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DEXAMETHASONE ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AKUJBENLRBOFTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226596
SCANS=15113
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325.175873	87.581795
337.181396	393.532867
397.198273	51.381199
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226598
PEPMASS=433.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hydroxydione hydrogen succinate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KLRNMIUKAXHHFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226598
SCANS=15115
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471.822479	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226599
PEPMASS=385.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEGESTROL ACETATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RQZAXGRLVPAYTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226599
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226600
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226600
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226601
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=JEDJMKTVUPSHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226601
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229.047119	126.0
293.134735	90.0
323.861664	11.0
821.98053	11.0
1101.87085	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226602
PEPMASS=422.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cl-316243 Free diacid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1
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INCHIAUX=JEDJMKTVUPSHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226602
SCANS=15119
39.024349	111.675491
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119.04731	139.757843
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120.056648	667.374512
121.028053	712.602966
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223.023224	2784.010986
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223.062286	199.10318
251.055634	11676.032227
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360.100189	1105.617798
361.049652	97.460297
362.095184	150.616714
378.109833	592.376953
404.090759	617.986328
422.101379	184.298035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226603
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
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INCHIAUX=WMFSSTNVXWNLKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226603
SCANS=15120
109.045204	156.70253
333.08078	112.381821
377.108398	294.538147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226604
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1
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INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226604
SCANS=15121
43.017712	109.564079
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115.761475	30.435923
116.11467	11.0
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117.082916	459.204956
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119.097527	603.957825
128.063324	154.089813
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132.0569	2435.861084
133.065384	4123.753906
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135.094635	167.525726
143.060593	172.208374
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145.075806	18392.007812
147.046738	90.405991
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147.095871	737.850159
148.190048	14.821561
148.543976	39.3964
148.599487	25.445509
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161.033081	291.15097
165.054749	72956.851562
165.787521	17.71258
175.01416	265.032288
193.050064	132.704178
193.086655	137292.609375
193.102997	4419.277832
193.737427	19.514969
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194.379135	36.336529
194.492691	16.633535
195.019608	4917.487305
213.030289	768.469971
405.108459	4128.323242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226605
PEPMASS=325.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Odiparcil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(=O)oc2c1ccc(OC1SCC(O)C(O)C1O)c2
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INCHIAUX=JRHNIQQUVJOPQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226605
SCANS=15122
36.254498	54.890148
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178.356613	35.144764
178.431168	26.126028
178.962341	28.680954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226606
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxiperomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
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INCHIAUX=NVDBBGBUTKLRSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226606
SCANS=15123
21.570589	44.303558
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42.033524	1040.541016
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340.184387	189.111282
340.717468	25.870008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226607
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226607
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428.131073	18.818363
428.188812	37.310799
428.233032	64.55912
429.645477	10.016036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226609
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epirubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226609
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113.058746	4022.720947
113.06665	161.909317
130.085938	1484.053833
145.029068	130.867508
321.075592	3476.703369
361.070068	3491.258057
379.081604	678.717468
402.151733	612.684753
428.127594	444.445526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226610
PEPMASS=403.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ombrabulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)
INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226610
SCANS=15127
26.186735	11.0
31.781162	11.0
38.85186	118.0
42.033607	338.0
43.017712	109.0
47.25845	126.0
55.540279	134.0
60.044273	2685.489502
60.050415	147.0
60.921333	41.0
70.029251	129.0
75.043343	105.0
77.037399	79.0
84.320557	11.0
93.054909	115.0
99.043419	133.0
106.064545	64.0
116.047485	110.0
117.061462	68.0
120.040359	62.0
121.052589	102.0
121.066414	123.0
130.07608	80.0
133.05217	222.0
134.059464	94.0
138.06601	96.0
147.043488	82.0
148.075348	1754.088257
150.083435	77.0
150.091125	172.0
157.101974	97.0
160.074707	80.0
162.090897	242.0
166.063278	92.0
169.087585	186.0
178.07254	91.0
180.086029	76.0
191.095413	73.0
195.10022	130.0
207.816391	11.0
208.07457	115.0
221.078735	77.0
225.090057	88.0
225.106552	60.0
225.832932	11.0
241.108124	25.0
252.101273	150.0
252.122604	67.0
253.112457	157.0
253.121124	117.0
254.081558	131.0
256.133575	289.0
258.11557	89.0
269.105591	80.0
269.41745	11.0
270.052002	99.0
284.126831	11.0
285.126404	104.856758
285.134277	1722.706299
286.107574	435.0
286.150391	122.0
288.09314	21.0
288.157135	63.0
300.120178	143.0
301.130707	806.0
307.116608	113.0
309.140228	109.0
316.14389	58.0
316.154602	1991.13501
317.488556	25.0
317.720886	20.0
324.868683	11.0
328.160767	98.0
347.781342	11.0
387.15686	82.0
413.681854	11.0
524.345764	11.0
729.052979	11.0
735.359802	11.0
784.045776	11.0
948.828674	11.0
951.966187	11.0
1144.525879	11.0
1222.713501	11.0
1282.09314	11.0
1290.881104	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226611
PEPMASS=425.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ombrabulin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)
INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226611
SCANS=15128
166.085098	27.659246
324.113281	56.325695
338.135834	971.061401
350.100098	331.231445
380.133728	33.273365
393.141083	25.950964
395.122192	644.884216
396.759705	15.008618
409.135925	78.484543
410.143951	643.310364
425.167542	3344.555176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226612
PEPMASS=624.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Relugolix [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CONC(=O)Nc1ccc(-c2c(CN(C)C)c3c(s2)n(Cc2c(F)cccc2F)c(=O)n(-c2nnc(OC)cc2)c3=O)cc1
INCHI=InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
INCHIAUX=AOMXMOCNKJTRQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226612
SCANS=15129
127.034119	401.665741
137.036301	60.863667
152.045029	2441.825684
199.033066	94.994911
225.032318	58.863499
227.028275	833.529907
242.033981	38.425026
252.022858	15.999326
253.008713	76.882683
270.03302	164.098938
378.063446	65.128319
397.07254	98.58931
421.071472	992.664185
430.105743	54.69046
504.091797	87.452881
504.101074	91.457428
505.094788	128.741333
531.078796	78.202553
548.106812	1256.647461
550.097839	83.501236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226613
PEPMASS=384.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=170142-20-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1
INCHI=InChI=1S/C19H14ClN3O4/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24/h3-8H,1-2H3,(H,21,24)(H,22,25)
INCHIAUX=PSTDMIAVUUYOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226613
SCANS=15130
53.038689	323.115631
65.039825	196.054871
66.051895	62.95509
77.038116	1360.59314
77.04348	39.066566
79.054085	1494.077637
79.063072	102.471207
81.07003	779.782166
91.041801	269.645508
91.053902	697.830627
92.06884	44.60313
93.057106	4208.482422
93.070984	73.057205
94.040886	868.411133
104.047745	24.535143
105.033737	192.727768
106.065231	516.620789
107.048653	190.724442
109.064606	3480.961182
111.002754	67.940498
116.049759	51.764618
121.052223	1155.542969
121.065445	626.089111
122.060043	107.903328
123.00029	385.594421
123.045761	54.785328
124.075356	251.588608
134.058884	87.911301
136.07576	5772.154785
137.060196	968.702148
138.053329	76.679703
146.058533	38.793228
149.001419	52.595314
150.010361	436.116455
151.086456	92.651474
153.022095	213.860977
159.06514	54.103664
161.07312	36.5387
162.053421	66.217369
163.006256	41.479588
163.063248	143.747147
163.093353	28.80574
163.990173	221.365112
165.021515	268.844452
167.019302	41.465103
178.005646	3042.827393
178.073105	92.266403
179.002686	47.308331
179.080597	197.057159
180.002716	403.140289
191.002808	52.19733
193.089355	47.858608
196.017502	513.723328
201.066132	36.719151
203.00296	146.854279
205.014633	161.292175
205.999496	410.912689
207.031082	51.52425
207.997559	131.714081
221.011108	297.548889
223.006332	63.629787
230.999161	122.515076
233.072571	150.950058
240.047058	92.446671
248.022873	98.750496
248.089722	53.677563
249.006622	769.605652
252.044678	167.489868
254.037109	74.898293
262.001831	90.852219
276.089264	444.499878
279.035126	92.34655
282.047272	31.206301
283.062378	963.184143
284.051849	49.63715
295.042236	56.991982
295.052032	212.388153
296.034485	169.480225
297.044189	95.232422
297.06308	70.808502
298.075287	45.345512
304.080933	145.892273
307.020294	17.962488
308.032959	73.986923
309.066437	50.017673
311.057983	1612.588135
311.077911	84.079742
312.039307	60.552273
312.051697	109.537231
323.04483	595.529358
323.055939	255.603729
324.028015	209.518692
325.062805	172.663986
325.069702	43.247952
329.034332	92.286949
338.0578	124.098045
338.069763	1059.024536
339.052704	8257.731445
340.045776	104.075615
340.087036	149.3573
351.03833	478.303192
351.046967	113.510391
357.063141	368.648682
366.064178	6696.855957
366.088409	61.557541
367.049561	661.493225
369.050568	118.424652
384.075195	8172.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226614
PEPMASS=398.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Faropenem daloxate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1
INCHI=InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3
INCHIAUX=JQBKWZPHJOEQAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226614
SCANS=15131
43.017601	770.627075
53.03965	59.126724
65.038963	52.920872
70.994644	41.859257
71.049385	324.764832
81.069206	88.32386
82.065376	94.618561
82.995049	53.698006
85.011543	96.89019
92.049255	72.74955
93.058586	81.335075
93.070053	50.618401
99.025269	282.763245
113.022972	188.748367
117.072144	52.692421
119.08551	52.061134
123.036774	19.337
124.022049	55.272682
125.026115	123.60125
126.037086	274.917969
127.022064	224.577621
132.081802	91.733528
136.021988	211.987061
138.037186	109.578453
139.980011	66.142632
153.054672	90.884689
154.032654	191.931213
156.010696	48.873642
162.090866	74.103401
164.015182	264.206146
165.060287	37.657249
178.068115	279.51123
182.027191	588.796143
196.076889	174.60231
200.034576	114.535759
206.06308	112.695305
224.074203	459.408356
242.084961	234.746506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226615
PEPMASS=420.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Faropenem daloxate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COC(=O)C2=C(C3CCCO3)SC3C(C(C)O)C(=O)N23)oc(=O)o1
INCHI=InChI=1S/C17H19NO8S/c1-7(19)11-14(20)18-12(13(27-15(11)18)9-4-3-5-23-9)16(21)24-6-10-8(2)25-17(22)26-10/h7,9,11,15,19H,3-6H2,1-2H3
INCHIAUX=JQBKWZPHJOEQAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226615
SCANS=15132
58.996559	26.224499
67.054352	45.535843
91.053764	42.099865
94.030167	93.607819
109.010818	50.346462
114.000465	36.039597
136.021118	442.612335
136.029953	13.475967
137.096512	40.473949
139.979935	103.665985
145.029739	40.453621
152.068756	18.729502
153.992722	33.665325
154.030533	111.995956
164.01622	145.999619
178.02977	5620.974609
178.042282	133.010834
179.035843	121.617432
180.025253	111.061317
182.028732	528.599243
196.043152	33.923698
205.013046	36.302582
222.019455	1066.922363
222.042419	11.987261
290.045166	388.814514
291.925232	18.578455
334.034882	88.594406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226617
PEPMASS=482.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nedisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1
INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3
INCHIAUX=MOWXJLUYGFNTAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226617
SCANS=15134
54.03368	39.461857
56.049435	31.609121
81.056618	57.776997
82.028564	122.916153
91.053787	141.568726
104.048363	55.621632
104.052406	32.418324
109.028854	39.761501
109.04129	66.876389
110.042282	38.11657
111.054634	990.800476
111.059166	134.293762
116.049721	77.995659
117.053238	52.775318
118.063965	98.139801
120.0438	26.397507
129.042175	28.361378
130.063416	54.096321
131.060837	69.009941
132.079208	28.723513
133.088013	36.719749
145.074127	45.021896
162.091476	174.019928
163.094849	49.076229
187.088547	73.97583
188.088348	41.025112
214.099701	93.534012
215.103363	31.517437
222.056381	23.15316
231.054749	59.279083
251.035477	37.057419
308.121368	150.154648
334.121796	91.214684
334.131226	49.040031
343.081665	24.358166
343.097687	103.076759
344.101959	42.764545
349.133392	94.236771
349.141724	51.740898
360.127838	101.628708
361.145996	32.721867
372.090729	5202.51709
372.11676	25.27692
374.141724	60.405605
375.147552	264.253815
376.133087	39.986595
377.129181	99.083862
389.130035	45.57346
389.141602	178.268845
390.142822	46.484856
391.074738	32.692238
392.073639	85.239952
392.082977	21.420668
398.142609	51.211212
402.119995	28.690218
402.133606	180.892166
402.143982	48.762398
403.145905	204.778595
405.134369	79.503731
415.141357	184.3237
418.168091	1002.547485
419.093018	89.777725
420.09668	43.69939
421.090698	23.919024
421.106812	36.126415
426.153839	19.690496
428.151489	107.926384
428.156067	26.36294
429.15686	103.489449
429.167419	84.664993
430.128143	63.011391
430.163422	74.523491
431.139435	2657.921631
445.154266	30.399025
445.162048	29.239166
445.823212	27.845362
445.962128	39.684586
446.041473	53.908424
446.07608	29.302635
446.102112	43.796959
446.119141	37.967457
446.13269	65.403366
446.142181	107.737511
446.162415	47533.269531
446.187622	422.702026
446.423035	26.050688
446.787201	35.308628
446.947418	22.024218
447.05954	25.070545
447.146637	94.138382
447.184692	63.162483
447.621185	30.415342
447.666107	21.583845
447.712433	21.133293
447.727264	27.499689
448.098175	49.730831
448.150604	32.478638
448.373901	20.030994
448.392212	21.605652
448.617432	19.841248
448.768066	19.86058
448.820557	32.222321
449.103271	149.887192
450.110413	47.026539
464.111084	96.740028
464.128845	3250.633301
464.149017	76.445129
482.138489	703.217773
484.154266	26.539513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226618
PEPMASS=440.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-486757 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
INCHI=InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
INCHIAUX=MQWMHMZNBGQNMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226618
SCANS=15135
82.064606	269.715729
164.061386	294.509216
165.069473	18837.908203
165.083374	148.13797
165.09845	27.838615
166.080994	92.434319
181.062469	59.6982
181.072296	33.822773
188.119293	147.640915
199.030792	7452.441406
199.040314	86.762962
199.047485	102.857307
200.038315	8180.658691
200.05629	74.554268
200.064072	36.597172
200.131821	47.316174
201.028275	753.337219
201.052124	171.533142
217.040161	83.700638
227.038223	256.312347
229.035233	76.409813
234.988831	112.745613
235.007782	50563.5625
235.026169	290.379761
235.065048	26.660337
235.12767	15.511849
235.456207	22.818726
235.958405	56.1189
235.989792	47.199245
236.179703	13.958755
236.460495	32.597984
236.704498	14.278766
236.7939	16.147675
236.86969	14.196465
237.004486	12769.118164
237.047745	39.347565
237.446884	26.585451
238.007935	24.770626
282.104248	71.378738
440.129852	1570.612305
442.125977	590.427795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226619
PEPMASS=547.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elgodipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1
INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226619
SCANS=15136
31.933636	11.0
49.036945	11.0
61.083256	11.0
109.045174	234.0
109.567421	53.0
166.10173	91.0
176.98436	11.0
202.096329	11.0
219.058685	11.0
219.123779	11.0
280.732452	11.0
299.553284	11.0
329.356812	11.0
409.577606	21.0
505.274384	11.0
508.201782	11.0
515.079529	11.0
522.233215	11.0
696.018921	11.0
801.308716	11.0
813.536804	11.0
847.6828	12.0
978.215515	11.0
1111.149414	11.0
1249.061279	11.0
1255.018799	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226620
PEPMASS=525.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elgodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1
INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226620
SCANS=15137
103.052902	175.565948
109.044678	33736.507812
109.058365	592.309326
109.348877	11.659898
111.042267	107.60923
123.059975	807.545227
152.07074	353.520203
166.102386	10125.811523
178.049942	539.921021
184.112793	618.362671
198.091476	73.44677
198.102524	88.015182
227.09494	114.606567
238.086288	85.571075
256.096008	410.478088
270.075806	2077.613281
282.075653	4747.975098
298.145477	181.144623
299.078461	419.926178
300.086487	30341.888672
300.109344	122.763901
312.125702	438.464417
342.134094	6569.148926
342.151367	80.550766
344.110962	1395.945923
345.129333	72.246155
386.161438	869.327454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226621
PEPMASS=629.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Velsecorat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cccc(C(=O)NC3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2
INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)
INCHIAUX=ZZWJKLGCDHYVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226621
SCANS=15138
176.083878	102.738838
346.112885	232.537155
346.128418	73.084297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226622
PEPMASS=607.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Velsecorat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(C)(F)F)C(Oc1cc2c(cc1)n(-c1cccc(C(=O)NC3CCOC3)c1)nc2)c1cc2c(cc1)OCCO2
INCHI=InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)
INCHIAUX=ZZWJKLGCDHYVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226622
SCANS=15139
43.017723	1325.225342
43.983135	18.048922
56.049698	381.337646
57.034409	1363.48291
65.019737	1256.071045
84.044548	193.454651
91.053894	707.120605
94.35025	28.777094
103.054153	13441.147461
103.065956	151.812012
110.040535	153.203049
117.071396	619.605286
119.048477	2254.776611
119.084984	1439.213501
129.055237	97.784592
129.075516	176.903061
131.048859	9394.125
131.057419	265.626678
133.065491	652.616211
146.062683	143.534576
147.043915	2542.892334
147.080307	3855.217041
148.056946	1999.275146
148.075638	85.098984
157.064987	208.683334
160.07518	254.422592
175.075546	99894.8125
176.646103	29.670097
177.172607	12.175361
185.066666	85.994011
191.093491	9025.979492
192.102127	1372.417358
193.086533	1822.684204
201.07756	1343.994873
202.08606	1770.844971
209.072601	123.069946
216.101288	2523.720947
221.060379	2058.795166
236.106247	240.59938
237.065735	3402.727051
246.092499	6137.348633
247.075638	102.580338
247.688354	12.684836
255.0802	333.128479
264.104919	86.112053
266.09848	15454.470703
267.430908	10.895798
268.084717	164.77858
278.093475	99.345116
284.108917	132262.375
284.129547	5738.595703
324.134064	6485.550293
513.498108	10.557752
520.166077	293.150085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226623
PEPMASS=638.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226623
SCANS=15140
55.053783	16.434799
59.049606	62.997742
99.043907	73.90519
101.074799	11.780046
109.06604	35.055679
109.103027	33.520927
111.081017	30.298649
119.085014	48.475685
122.067757	42.035652
123.078529	60.789471
175.077744	79.410294
191.10051	27.333561
237.110641	36.615768
277.177094	36.585171
295.150635	51.169579
337.173462	37.544312
381.189056	15.449731
467.26413	19.377352
638.067505	1590.88501
638.109192	38.502266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226624
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226624
SCANS=15141
56.012985	78.463699
56.049431	65.262062
109.102287	56.6478
123.040604	59.471893
136.057037	89.99395
185.068832	71.93959
199.084656	81.525063
215.078369	166.354965
226.09816	250.443314
254.093964	569.909363
261.960175	46.732265
270.102112	57.50658
296.106903	173.603714
337.129822	256.333435
379.1409	56.608311
459.993469	799.820496
475.002747	103.433105
489.01944	97.970276
490.028351	988.887024
491.037689	2744.053711
502.005768	53.556866
515.03656	261.051758
531.067627	155.439713
531.085388	41.414066
533.041504	225.126495
543.030701	287.687042
546.044189	264.476837
559.024719	525.646545
574.067505	273.688019
575.03949	52.01263
598.077087	216.047546
616.085693	10200.772461
617.318481	35.180809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226625
PEPMASS=384.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=170142-20-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C)c(-n2[nH]c(=O)c3c(c(=O)c4c(cc(Cl)cc4)[nH]3)c2=O)cc1
INCHI=InChI=1S/C19H14ClN3O4/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24/h3-8H,1-2H3,(H,21,24)(H,22,25)
INCHIAUX=PSTDMIAVUUYOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226625
SCANS=15142
66.046394	53.860321
77.038605	114.766632
79.054474	103.634758
91.055008	74.263985
93.057953	201.812744
109.06366	95.943771
121.052292	100.103615
136.075134	257.645081
178.005341	77.439751
249.008438	58.040901
311.060822	64.431877
339.052826	539.219055
341.053619	60.727032
351.038696	36.080521
366.062347	135.845993
384.072693	261.647186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226626
PEPMASS=378.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinuperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2
INCHIAUX=YLCFZLMWTUMGKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226626
SCANS=15143
95.028625	437.830688
109.045219	65.823242
109.151436	12.397299
113.040672	65.92099
123.024094	4621.111328
123.035744	224.095383
128.049072	301.839539
146.057495	47.9412
165.071365	2496.46875
169.074936	22.102482
170.077896	14.103683
170.088318	24.696852
171.091461	1019.530273
185.106125	50.974384
197.107544	383.548096
199.123917	92.750221
214.131287	48.633709
378.193176	56.406044
378.197906	56.144493
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226627
PEPMASS=440.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-486757 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
INCHI=InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
INCHIAUX=MQWMHMZNBGQNMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226627
SCANS=15144
164.06189	215.8255
165.056	100.157234
165.069702	10543.983398
165.084106	107.59552
165.090454	36.439465
166.080765	28.379641
199.030853	3773.380859
200.038376	4876.970215
200.056198	36.54295
201.028412	629.230896
201.060684	40.417461
227.029999	53.542316
227.036713	189.783401
234.911148	17.768185
234.989655	63.443012
235.007401	28600.783203
235.027084	142.772598
235.81778	28.370653
236.030304	99.72673
236.474213	16.226271
236.810043	25.52854
237.00473	8942.948242
237.024216	53.622967
237.321182	15.786897
238.002502	29.470636
282.101318	61.664356
422.119446	89.329041
440.118988	111.326706
440.129944	1029.416504
442.127533	180.385727
442.133575	17.701933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226628
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226628
SCANS=15145
226.099823	81.511086
254.092438	445.848236
296.10434	65.528496
337.128052	31.17861
338.133698	79.775352
459.986481	69.705383
459.996002	43.065659
491.036835	964.481262
493.040924	32.045383
515.039429	52.090061
531.066895	146.403961
533.052551	107.752563
545.0495	27.105762
546.04303	73.971649
559.022278	102.136292
559.0354	85.810738
616.084045	3117.89624
616.187256	23.48592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226629
PEPMASS=422.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cl-316243 Free diacid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1
INCHI=InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=JEDJMKTVUPSHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226629
SCANS=15146
39.02335	168.074448
55.018105	404.96344
77.039497	1107.454224
79.054283	1960.953247
89.038902	1126.523193
91.054108	2432.279541
91.070801	67.145561
93.032089	125.71772
95.049553	498.757599
95.086578	24.595076
102.046753	120.389671
103.054642	1515.855835
105.033569	586.636292
105.069824	6208.14209
105.085602	89.828789
107.049194	4848.651367
107.060669	84.078133
111.043938	90.333076
115.0541	3130.060059
115.068542	57.070522
117.05703	105.817154
117.070023	1015.36322
118.040878	294.922089
118.065094	655.354431
120.05674	876.453918
121.028267	236.114761
123.044052	4622.937988
123.080009	83.879997
128.062866	63.226902
130.0672	122.559105
133.028641	205.455765
133.064743	1787.426392
137.02269	63.045769
137.060287	61.846024
139.030487	198.060226
147.042542	172.818939
151.038101	491.297852
151.07518	2014.426147
154.041687	2003.136108
156.037048	109.333595
159.045731	66.366608
161.059906	4213.473633
166.025345	245.680237
179.033981	3560.720215
179.051834	48.368378
179.071045	266.984619
180.057846	1088.454468
182.053833	57.052807
189.052841	170.027084
192.041367	1160.905396
198.068176	139.544373
205.04921	3025.369629
207.06488	16428.035156
207.078766	71.454102
223.023682	2084.880127
223.06044	145.345642
251.054626	8779.84082
251.077072	60.385761
360.098358	695.63916
361.109497	77.87027
378.110992	213.177841
404.09137	523.472839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226630
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2
INCHIAUX=WMFSSTNVXWNLKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226630
SCANS=15147
45.033318	15.527327
105.071098	17.664724
109.04467	246.248184
123.024666	77.460823
125.016525	41.374897
131.073288	58.516239
139.031708	15.012264
140.026276	126.746254
165.092957	17.812462
166.038391	30.862137
184.054367	45.604008
194.037262	18.313875
212.082458	20.283695
225.091568	10.802858
246.047256	34.863293
248.041916	21.981312
259.046204	11.380222
270.116272	27.010738
289.056061	38.289761
305.079681	40.770912
305.085846	93.650986
305.099762	18.169268
315.068878	37.564148
315.074463	55.816837
333.080719	264.255951
333.087311	39.446671
333.092407	21.155127
334.081055	19.34874
347.098114	21.051788
359.096283	16.683142
377.093231	17.875294
377.104919	32.803333
377.106445	734.65918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226631
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1
INCHI=InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
INCHIAUX=YVIXXPCJZAUQHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226631
SCANS=15148
41.038269	331.703461
43.018627	186.79509
55.017872	273.785828
67.041458	553.336365
79.054337	653.421387
80.946487	30.435965
91.054367	18830.912109
91.930168	18.547688
93.071144	257.39212
100.022453	729.467957
103.055367	209.840622
105.035645	358.415131
105.069748	869.906372
107.049286	22337.820312
109.06636	93.942596
115.054779	11125.061523
115.128319	45.015949
115.668221	15.208022
117.070107	12647.433594
117.082008	304.977661
119.049835	249.980179
119.085747	12155.243164
119.097679	182.868317
129.069412	728.655884
132.056915	379.563599
133.065765	1409.722656
135.080078	3360.133789
136.038147	310.980957
145.065704	201.90773
145.075867	5098.69043
147.0466	27.974951
147.080368	24080.628906
147.090576	106.866753
148.001923	80.91172
165.05452	19692.931641
165.06572	174.391525
165.07515	75.376709
166.020477	62.096111
175.013916	91.351204
193.085815	37628.625
193.102829	91.431892
194.07663	29.15202
194.159912	31.845919
195.019882	1992.682617
387.099487	216.460205
405.109741	1071.503174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226632
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxiperomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1
INCHI=InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)
INCHIAUX=NVDBBGBUTKLRSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226632
SCANS=15149
20.587402	78.831062
39.022652	117.853668
41.038734	61.782005
42.033939	525.694214
43.054054	54.553177
44.04974	449.755402
51.022953	137.28064
53.038631	190.567627
54.033905	490.832977
55.054054	4081.135986
55.061363	55.750103
56.04969	4468.551758
57.057491	819.48291
65.038765	273.932098
67.042412	98.825714
67.054428	1401.924194
68.049507	1153.495117
69.053169	68.517052
69.05732	1645.18103
69.070045	135.321182
70.077156	33.333942
77.038857	3065.120117
77.046692	202.263153
79.054085	150.12529
80.049644	456.859833
81.070015	296.896149
82.06501	4844.074219
82.072258	98.532669
83.064461	106.889175
83.07296	7878.615234
83.083351	98.475121
86.096962	126.334908
91.054359	1911.200928
92.050041	82.185143
93.033302	94.238831
93.041626	18.020517
93.069794	2841.203613
95.050957	91.395325
96.080963	8430.333984
96.088943	224.683258
98.09671	121.41748
103.054169	1274.499023
105.044403	235.600433
105.070625	188.841522
107.050056	224.145233
107.059418	255.437057
107.068733	12.630192
107.086433	36.234825
108.080696	1503.910278
110.096474	2991.611572
111.10424	6607.013184
112.113251	136.186447
118.063606	86.876717
119.049026	311.070496
119.060371	468.975586
121.064743	3894.088623
121.081551	93.162781
128.05072	109.060081
130.065369	1185.71167
131.048645	88.384644
131.060623	178.032684
131.066299	97.937065
131.083954	82.833275
133.065338	142.536713
134.047318	1293.710938
135.047791	88.381554
135.055313	1516.796753
135.069321	70.011108
144.081863	84.258392
145.039139	116.719513
145.076187	855.197632
146.061203	63.312099
147.057114	466.751099
150.091568	3557.115967
155.062027	67.27298
158.044693	113.900597
160.065262	196.624115
162.092972	98.196136
172.064331	196.603821
173.070663	5676.017578
173.080719	26.738873
174.08667	36.293152
174.586456	16.808966
176.107178	129.913986
178.268082	17.510033
185.069214	72.181534
186.080475	82.151222
187.08638	1743.988403
199.086197	54.889324
201.102432	7354.861328
201.115402	80.221291
202.122421	3036.831787
202.540726	15.652641
204.127792	92.263756
204.138458	16264.862305
204.156479	26.302402
204.443832	19.071453
204.825775	19.621647
205.599747	26.403522
217.121933	351.858337
230.130585	56.656788
244.144669	3979.329834
244.156067	47.027893
244.16333	60.577805
245.193008	51.415726
338.155884	42.067097
338.173645	68.522911
338.186615	14424.429688
338.207123	13.053533
339.385284	19.950174
341.100769	21.407091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226634
PEPMASS=426.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=domperidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3c2ccc(Cl)c3)CC1
INCHI=InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226634
SCANS=15151
55.054451	263.424744
67.053627	182.920486
70.065712	311.308441
83.072723	97.632523
84.081131	364.068726
96.081062	74.564438
98.096703	648.097717
106.052246	92.257523
119.060432	11189.670898
119.072136	120.392143
120.057518	113.60881
122.09684	108.239891
124.11245	265.21283
134.046555	413.160583
147.055466	40783.046875
147.069946	221.879715
147.415802	12.903755
147.951797	39.098492
148.19104	25.300993
160.064453	65.872368
174.938095	71.516678
175.0867	39709.335938
175.101837	136.146072
175.250885	39.525982
175.472229	33.51025
175.919403	12.479018
176.210693	26.915375
176.65715	31.142868
176.681137	20.764547
204.110947	129.59584
207.031326	174.898376
235.063385	703.595398
252.089996	564.660278
256.146393	208.225555
258.158844	273.685852
292.1203	193.518311
426.169037	7531.81543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226635
PEPMASS=544.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epirubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226635
SCANS=15152
56.049255	383.201416
58.065346	271.491058
60.045132	282.940399
71.049324	197.716324
72.044083	611.885498
86.060097	947.579163
100.075684	2141.849854
118.087036	98.087006
321.075958	347.772308
379.078644	115.605545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226636
PEPMASS=403.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ombrabulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
INCHI=InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)
INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226636
SCANS=15153
30.195858	79.689186
42.034195	912.401062
43.01902	47.356869
60.036884	78.489998
60.044556	15749.927734
60.054337	229.883682
60.548588	16.197914
60.714451	27.794018
61.041565	43.53854
75.04538	135.108963
77.038971	79.669334
94.066803	117.109749
103.05349	320.245056
105.069519	90.573082
106.064766	150.469635
110.060478	100.338966
111.043434	55.137707
115.054604	79.537987
116.050323	211.427246
117.057228	928.928894
119.073486	130.17569
121.053123	376.521027
121.06665	219.392502
130.065262	721.992065
132.04274	89.721657
133.051926	2091.820801
133.066544	335.475677
135.067978	308.801147
136.076141	1588.59082
137.045883	43.594585
137.060532	67.887779
138.067078	83.182083
139.054703	63.188927
141.070358	73.723274
142.068909	77.618179
147.068695	293.849762
148.075592	12783.166992
149.927917	35.480392
150.053253	269.40921
150.090973	1541.089233
151.0755	225.694824
154.066513	103.82299
160.074692	98.748741
162.063858	90.070663
162.069992	119.991943
162.091324	2090.738281
165.054474	152.752304
167.07077	268.149963
167.085876	82.073242
169.087143	179.983475
175.100647	37.570309
178.083313	39.857731
179.070847	142.255722
181.065186	238.960083
181.085007	163.149902
182.098785	137.123535
186.093262	129.325851
192.078735	66.269951
193.066055	63.607243
193.087448	180.733063
195.100494	240.395721
198.063675	85.508919
198.092361	185.876389
207.079727	53.232086
208.050461	87.454514
209.083847	56.119022
210.06929	77.892097
210.093933	110.3498
223.097778	74.486679
224.109238	258.175537
225.092728	91.891769
226.086487	143.757309
237.09375	70.683731
238.086319	145.357834
241.085999	122.792809
241.109909	134.102386
242.115128	373.559845
252.101852	469.366699
253.085403	236.646576
253.110275	867.085571
254.080994	313.237274
256.133148	372.183319
258.114258	71.481155
268.097351	239.65062
269.097076	65.54924
269.105713	890.333923
270.111786	1311.844849
271.11145	96.767883
283.119873	91.508194
284.106995	32.116779
284.127777	1512.155396
285.124969	147.33873
285.135834	9070.485352
285.159058	128.332825
286.10788	1522.175537
286.118835	47.722904
288.161774	114.568687
301.13092	4377.944824
301.146484	49.722248
302.657288	37.162552
316.154724	17403.326172
316.173798	111.016785
317.490021	16.563374
338.098083	92.419594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226637
PEPMASS=459.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elacestrant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCc1ccc(CN(CC)c2c(C3CCc4c(ccc(O)c4)C3)ccc(OC)c2)cc1
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INCHIAUX=SIFNOOUKXBRGGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226637
SCANS=15154
58.065487	1673.022827
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143.083984	65.273979
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147.068069	10.699336
147.080383	4307.022461
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256.171906	111.665581
265.154327	35.861835
266.157196	47.733589
267.117615	82.87281
267.126312	193.767242
267.159515	139.704727
268.169067	2148.781006
268.179962	54.734848
278.118896	33.42791
280.132568	67.841438
281.136658	102.444298
282.150574	43.937962
295.153839	353.165222
296.164032	688.206482
298.179169	960.849976
308.16745	301.768097
310.181824	237.581894
313.223083	233.206421
313.229431	368.131805
385.203156	115.017509
414.243378	1205.453613
459.30246	1796.984863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226639
PEPMASS=482.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nedisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1
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INCHIAUX=MOWXJLUYGFNTAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226639
SCANS=15156
111.055603	442.928619
116.04879	118.971367
308.118469	13.355154
349.13385	179.219803
372.090729	2940.71582
375.151276	258.101654
389.138336	82.68988
402.136993	184.335999
403.142456	295.277039
415.14621	274.830719
418.168274	660.887939
420.087402	40.373528
428.15741	64.579681
431.13913	2763.944092
432.12854	86.26503
445.152618	57.423687
446.079742	36.296745
446.140472	183.349106
446.161987	30947.121094
446.189575	179.219803
447.97998	21.640364
449.105164	83.228806
449.211212	21.555197
464.126648	310.395233
482.12088	42.691051
482.140167	181.487335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226640
PEPMASS=525.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elgodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1
INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226640
SCANS=15157
56.049377	35.596573
58.065342	75.165672
65.038078	49.212914
67.017899	44.249531
68.049049	26.973156
83.028923	78.621895
84.044342	64.703613
103.054901	101.519951
106.067017	35.267448
108.080238	244.209
109.00415	39.397961
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109.034042	64.420097
109.044632	32000.943359
109.057678	289.857452
111.044067	178.662903
121.027603	121.476151
122.030327	34.098644
122.059372	70.178375
123.060844	575.527405
129.280869	13.153013
132.081696	37.498398
134.05925	63.364902
143.049332	29.581785
149.023514	417.571472
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150.060425	29.331493
152.070572	328.159454
157.065689	21.14386
165.939117	40.63805
166.103012	9646.711914
166.117249	43.168552
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167.11438	67.753014
168.066437	22.487413
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182.096909	34.792896
184.113434	372.39209
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196.060059	97.351105
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215.069351	18.70463
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225.079224	22.702282
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226.088379	60.453533
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236.069382	26.530613
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240.065506	49.491226
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241.082108	50.537338
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252.060623	21.192558
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270.075958	2322.649414
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282.387421	15.582412
283.073364	21.822477
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298.071198	200.972702
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300.05069	48.458656
300.057953	104.637344
300.06842	50.155121
300.075775	21.346897
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300.106384	146.790894
300.133972	28.728096
300.779205	20.128326
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301.270782	17.190332
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302.03125	23.935799
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312.123535	402.042572
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324.119385	28.362354
324.125092	86.987984
325.125641	13.768196
342.123077	169.629547
342.133667	6684.90625
342.146942	41.762138
342.154419	19.615906
342.165833	22.913996
343.146881	43.234718
344.072998	23.973661
344.113525	1296.037476
344.126953	30.164915
344.13443	24.115492
364.138794	13.117896
386.158936	1078.801025
390.113678	19.095131
408.126617	75.176109
570.480591	17.063438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226642
PEPMASS=378.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cinuperone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCN1CCN(c2cc3ccccc3cn2)CC1)c1ccc(F)cc1
INCHI=InChI=1S/C23H24FN3O/c24-21-9-7-18(8-10-21)22(28)6-3-11-26-12-14-27(15-13-26)23-16-19-4-1-2-5-20(19)17-25-23/h1-2,4-5,7-10,16-17H,3,6,11-15H2
INCHIAUX=YLCFZLMWTUMGKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226642
SCANS=15159
95.02906	364.706879
109.045464	37.242424
113.039101	80.414589
122.999428	33.962685
123.023972	5478.515137
123.035828	237.820602
123.042076	23.297541
128.048889	229.112808
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144.080917	67.093353
146.05928	30.041878
154.064484	32.417118
157.076141	57.309879
165.07132	2539.563965
165.081924	54.220776
169.075592	78.393356
171.091965	1138.669556
197.107925	578.874512
199.123779	35.27784
208.114716	34.003632
214.137085	77.602882
378.197052	120.947006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226643
PEPMASS=440.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-486757 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
INCHI=InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2
INCHIAUX=MQWMHMZNBGQNMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226643
SCANS=15160
82.064514	79.787102
165.069748	13570.161133
165.084396	183.30899
165.858368	30.25033
188.118698	162.291092
199.031082	5407.377441
199.043579	168.249893
200.038101	6818.225586
200.062332	28.345741
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217.041138	126.747803
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235.026917	87.485916
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236.218872	34.285568
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282.103119	32.901848
440.128601	819.40094
440.156372	30.544628
442.127747	456.88623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226644
PEPMASS=616.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226644
SCANS=15161
109.064041	77.870346
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616.084412	3810.294434
618.102478	104.778778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226645
PEPMASS=422.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cl-316243 Free diacid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1cc2c(cc1)OC(C(=O)O)(C(=O)O)O2)NCC(O)c1cc(Cl)ccc1
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INCHIAUX=JEDJMKTVUPSHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226645
SCANS=15162
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332.103912	96.662971
360.100464	448.580322
404.090729	397.682434
422.10379	73.35981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226646
PEPMASS=377.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flutazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN2CCOC2(c2ccccc2F)c2c(ccc(Cl)c2)N1CCO
INCHI=InChI=1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2
INCHIAUX=WMFSSTNVXWNLKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226646
SCANS=15163
109.044769	200.679855
123.024666	157.951904
305.086243	329.907196
333.083069	469.811584
359.091858	88.342064
377.108917	576.71814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226647
PEPMASS=405.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-114271 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016226647
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SCANS=15164
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195.021118	1683.530518
213.031677	151.95665
387.103149	118.214706
405.111481	1068.869263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226648
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226648
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130.065048	550.983337
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150.091446	3310.650391
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201.102097	7015.96875
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202.123062	3389.506836
204.138138	13980.114258
204.151321	48.926849
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217.122498	413.078979
230.128082	124.404236
244.144089	3900.683594
245.14064	138.377884
338.185883	13940.025391
339.22052	42.875038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226650
PEPMASS=426.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FGXWKSZFVQUSTL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226650
SCANS=15167
44.049423	82.655373
56.048359	99.786362
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148.022415	35.316872
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290.107025	80.344772
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426.168579	8023.203613
426.189514	89.073929
426.358734	51.957634
427.186676	32.394855
428.190277	75.768661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226651
PEPMASS=544.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epirubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226651
SCANS=15168
43.054768	643.493835
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321.076447	3119.988281
333.075012	554.180847
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361.070282	4122.154785
362.10318	50.706074
379.081299	1301.810303
402.147583	1488.282593
428.127136	1924.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226652
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ombrabulin [M+Na]+
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DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(N)CO)cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1
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INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226652
SCANS=15169
84.959373	15.440908
338.125824	124.815346
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425.169189	2515.95752
426.165039	15.693301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226653
PEPMASS=403.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ombrabulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IXWNTLSTOZFSCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226653
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356.143158	62.962662
356.155609	39.92733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226655
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226655
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313.226074	86.414261
414.242859	1374.941528
414.251343	56.623955
459.30069	2462.249756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226656
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PSTDMIAVUUYOOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226656
SCANS=15173
66.045769	40.809059
77.038544	151.417831
79.054443	230.843719
91.054985	47.950058
93.057503	623.022339
93.067673	12.579347
106.067757	139.154465
109.065109	430.626007
121.052177	101.218857
121.064316	24.015837
123.001282	71.352371
136.074905	527.739685
136.082123	94.155937
137.058823	136.01889
178.005249	369.002106
179.998917	54.694149
196.021088	79.478004
221.011429	47.54216
249.006882	89.00547
261.065369	78.603645
276.089355	88.776543
283.065063	73.07679
308.039215	60.592529
311.057648	265.572876
323.044006	68.551414
338.070251	148.930054
339.048218	10.323416
339.053375	1277.220337
340.042358	41.166058
340.060699	200.124039
351.045654	73.233345
366.062622	969.65564
384.076111	913.89917
386.069183	131.582428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226659
PEPMASS=482.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nedisertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nnc(C(O)c2c(Cl)cc(F)c(-c3c4ccc(N5CCOCC5)cc4ncn3)c2)cc1
INCHI=InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3
INCHIAUX=MOWXJLUYGFNTAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226659
SCANS=15176
95.014549	84.522499
111.05529	204.552963
334.123627	50.359253
361.14389	59.453274
372.0755	38.326935
372.090515	1710.505615
372.118958	99.577347
375.151031	40.772499
376.133972	115.195068
389.140747	104.645081
402.134125	26.018286
414.139221	45.496845
415.142303	139.194046
418.168396	472.107086
420.101624	53.54451
430.127716	68.280281
431.140564	1020.895325
446.162415	18932.330078
446.183105	310.25827
447.597565	18.182049
449.007507	17.524971
449.25885	14.067472
464.1315	427.79303
482.138489	260.294434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226660
PEPMASS=547.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elgodipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1
INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226660
SCANS=15177
109.044746	1861.005737
109.054405	87.619659
166.102539	796.425903
547.22345	19.337318
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226661
PEPMASS=525.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elgodipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCCN(C)Cc2ccc(F)cc2)C(c2c3OCOc3ccc2)C(C(=O)OC(C)C)=C(C)N1
INCHI=InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3
INCHIAUX=ZGRIPYHIFXGCHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226661
SCANS=15178
42.03455	31.056395
58.064533	52.384724
83.030273	70.723366
103.054962	63.243431
108.080414	170.818909
109.015114	74.310104
109.044655	25870.292969
109.056908	182.759842
109.64753	16.599405
109.887878	23.930809
109.957611	10.647309
110.094643	33.935284
110.39846	15.359295
111.043228	93.472397
121.027649	56.647011
122.060249	78.55484
123.061012	271.011505
134.061523	28.044268
147.009491	31.789961
149.0233	365.019836
150.056412	199.762939
152.070526	307.721527
166.092453	40.785633
166.102829	7407.351562
166.120102	40.649437
166.205063	18.11274
167.075027	51.309223
178.049561	454.181702
178.088837	26.444288
180.064423	34.684784
183.066132	34.529858
184.114197	322.694183
196.059616	61.518845
196.074905	25.480349
198.090302	126.06012
199.039886	95.897583
213.082382	39.38887
217.048325	56.021667
222.073853	50.672302
227.090103	97.148102
227.099457	145.838242
238.08699	71.544388
238.106903	46.073025
242.080093	136.947723
252.067123	153.042709
253.065201	25.004967
254.08287	180.79689
256.09613	368.041809
269.070831	32.73632
270.075378	1998.324951
270.091095	60.327908
271.076508	78.814644
272.095795	63.161743
281.723389	22.825397
282.076416	3189.460938
282.091156	39.558064
283.069824	43.879078
298.072144	116.626076
298.145386	95.724716
299.071411	19.886122
299.083252	50.413296
299.999847	13.530539
300.065247	44.699173
300.07254	58.168343
300.087006	25566.789062
300.099976	51.613243
300.10733	86.792648
301.106873	27.487337
301.452667	11.346751
301.636017	26.359119
301.977325	11.826908
302.098206	149.248917
302.289307	17.542847
312.113159	57.861927
312.125458	279.261688
324.126465	35.804115
342.134521	5711.266602
342.156494	50.193714
343.151428	31.986599
344.096832	25.765604
344.114685	920.608643
345.112885	68.675545
386.161407	761.886108
408.127838	86.677551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226662
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketorfanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1
INCHI=InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2
INCHIAUX=ORMBBVGVPWUEMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226662
SCANS=15179
55.054386	1331.740723
67.054466	91.916222
169.064972	239.560135
223.112579	206.487198
258.149994	532.46698
265.160187	142.4189
270.148926	454.045929
294.178741	176.137848
312.195648	3931.704102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226663
PEPMASS=587.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226663
SCANS=15180
89.200523	11.0
124.573715	11.0
230.883453	12.0
294.001343	11.0
339.188782	105.0
343.855988	11.0
355.995331	11.0
361.863098	11.0
401.040405	11.0
425.254822	310.0
425.268188	44.0
426.905396	33.0
587.307312	428.651306
610.465759	11.0
631.427002	11.0
706.683411	20.0
742.840637	11.0
863.467773	11.0
1001.359985	11.0
1287.43042	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226664
PEPMASS=565.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226664
SCANS=15181
30.296684	23.868299
42.034019	181.679077
43.01857	203.12413
44.013466	45.724945
44.049839	25254.71875
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55.055702	67.935547
56.04916	168.352219
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358.213348	183.832672
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386.244171	607.957947
403.218597	40.902679
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403.270477	44055.585938
403.293854	302.604309
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404.251495	65.607422
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405.497406	33.193707
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405.943024	25.909851
407.570099	23.222841
424.222839	27.245092
443.240936	50.084625
460.243164	109.335182
478.256989	180.950607
511.287811	47.352791
565.325378	255.019562
566.328918	84.776733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226665
PEPMASS=307.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226665
SCANS=15182
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169.046127	9388.811523
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200.062134	1128.233887
208.065781	57.020988
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219.978699	58.33112
220.068329	12072.989258
220.085175	46.768288
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221.220016	44.060349
224.062851	79.067955
238.078613	8128.521484
238.08902	140.239532
238.785004	14.968017
239.327896	27.672277
289.097443	95.199318
307.112579	106.616455
906.543701	48.834694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226666
PEPMASS=534.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FS64O4K98A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
INCHI=InChI=1S/C28H31N5O4S/c29-26(30)22-14-13-20(38-22)16-32-27(36)21-12-7-15-33(21)28(37)25(31-17-23(34)35)24(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,21,24-25,31H,7,12,15-17H2,(H3,29,30)(H,32,36)(H,34,35)
INCHIAUX=BIHPYGVYKSQDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226666
SCANS=15183
56.049335	124.218079
70.065079	2664.027832
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236.08548	436.838135
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367.133942	102.531792
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471.184357	25.465357
476.211426	60.202305
488.209839	155.300583
534.215454	507.499268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226667
PEPMASS=556.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FS64O4K98A [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BIHPYGVYKSQDLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226667
SCANS=15184
135.066025	32.436825
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389.110931	44.636063
556.199341	240.933823
557.209351	47.603821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226668
PEPMASS=336.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCCCC3)cc2)C(=O)O1
INCHI=InChI=1S/C17H22FN3O3/c1-12(22)19-10-14-11-21(17(23)24-14)13-5-6-16(15(18)9-13)20-7-3-2-4-8-20/h5-6,9,14H,2-4,7-8,10-11H2,1H3,(H,19,22)
INCHIAUX=DVLGNTKUOQIJCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226668
SCANS=15185
38.015678	142.995102
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233.14473	11350.045898
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237.139679	69.066208
238.098251	1456.950439
239.118271	2971.186279
247.948715	25.956913
249.126038	355.897705
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250.171341	634.542297
250.18457	84.290024
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267.1008	150.593231
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277.134979	202.611282
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292.181	2905.597168
294.16214	4919.162598
295.142639	296.158295
295.173615	50.357018
335.817749	18.529341
336.143707	71.206238
336.172363	18206.964844
336.193878	133.15094
337.410461	26.618088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226670
PEPMASS=261.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=oxymetazoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
INCHI=InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
INCHIAUX=WYWIFABBXFUGLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226670
SCANS=15187
37.009598	106.914108
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261.19635	59246.5
261.216003	838.759949
261.676025	63.791519
262.190094	74.720581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226671
PEPMASS=403.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
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INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226671
SCANS=15188
99.043518	38.144196
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244.058044	568.227905
297.115356	23.825144
297.120758	63.89645
331.107117	42.300396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226672
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
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INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226672
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248.030457	12.409834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226673
PEPMASS=321.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=BUXNKFNNJJTLOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226673
SCANS=15190
56.965134	31.473753
79.020973	54.229061
185.023666	234.760651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226674
PEPMASS=299.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ME-3407 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)C[S+]([O-])c1nc2cccnc2s1
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INCHIAUX=BUXNKFNNJJTLOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226674
SCANS=15191
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183.975922	10736.530273
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184.971375	75.141182
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226675
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226675
SCANS=15192
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862.969421	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226676
PEPMASS=336.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=124444-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=TXIRGEIUXFTVHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226676
SCANS=15193
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336.147919	49.432495
337.124481	25.521267
337.138306	73.02211
337.154541	26.385128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226677
PEPMASS=275.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226677
SCANS=15194
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275.201691	414.147339
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226678
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PGYDRGZVXVVZQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226678
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226679
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226679
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335.155823	10.433047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226680
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1103500-20-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226680
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543.104065	103.0
545.130005	101.0
880.479065	75.0
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1291.784546	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226681
PEPMASS=508.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PQB59TQ9EA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
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INCHIAUX=LHFTWCKXENCOHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226681
SCANS=15198
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326.172028	4834.879883
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344.184448	149.145859
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508.286377	68.801788
509.265259	322.548401
509.332977	37.281189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226682
PEPMASS=651.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orvepitant [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3
INCHIAUX=XWNBGDJPEXZSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226682
SCANS=15199
123.060471	31.117783
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616.105713	20.285599
651.251221	384.050293
651.257507	200.491653
652.248596	35.039207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226683
PEPMASS=629.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orvepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3
INCHIAUX=XWNBGDJPEXZSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226683
SCANS=15200
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392.122284	71.621712
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432.157715	60.478905
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508.271881	18.802156
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630.268188	34.154709
630.274353	47.595768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226684
PEPMASS=524.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
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INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226684
SCANS=15201
25.850367	18.449512
207.091553	776.686462
229.072678	702.074646
229.08168	16.955877
358.110962	5047.554688
386.115631	1423.910156
399.081482	195.931473
407.116425	174.381409
441.095886	252.076996
496.144592	1288.941406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226685
PEPMASS=502.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)
INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226685
SCANS=15202
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322.12204	101.813751
327.113129	2139.460693
336.129913	220.568298
341.167267	58.602676
345.12384	4004.337158
364.133209	131.325684
456.150055	504.165985
457.149567	254.583572
474.153961	131.392548
475.15863	107.482124
502.167816	160.337433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226686
PEPMASS=341.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163293 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(C)ccc(C#N)c21
INCHI=InChI=1S/C20H24N2O3/c1-4-9-20(11-16(23)24-5-2)19-15(8-10-25-20)17-14(12-21)7-6-13(3)18(17)22-19/h6-7,22H,4-5,8-11H2,1-3H3
INCHIAUX=HRFANORJFZGBMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226686
SCANS=15203
32.420181	81.0
44.820488	142.0
52.583214	11.0
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55.054043	233.0
63.030746	53.0
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129.092819	27.0
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154.065811	336.0
155.059418	165.0
156.080124	1472.127808
156.088333	381.872131
157.427032	29.0
162.532257	11.0
166.066269	212.0
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180.077591	99.0
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182.089645	114.0
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183.091537	13378.374023
183.103577	169.0
183.125366	85.0
183.276291	21.0
183.55069	15.0
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184.083557	210.0
184.168274	11.0
184.215164	12.0
184.306839	48.0
185.068832	97.0
185.113708	79.0
192.078018	95.0
195.090164	161.0
205.076797	22.0
209.07193	576.0
221.090408	73.0
225.13858	172.0
233.10582	68.0
235.12204	29.0
236.122543	73.0
245.345657	11.0
249.138916	72.0
251.118622	100.0
253.132263	279.0
289.216614	11.0
297.125397	81.0
297.1633	122.0
298.120392	162.0
301.093903	78.0
327.353302	11.0
344.765259	11.0
410.162628	11.0
563.593201	11.0
862.3974	11.0
961.858093	11.0
1071.963745	11.0
1074.968994	11.0
1145.822998	11.0
1198.473022	11.0
1282.228516	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226687
PEPMASS=467.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Probimane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1
INCHI=InChI=1S/C21H34N6O6/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3
INCHIAUX=MAUYWACILHVRLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226687
SCANS=15204
43.018394	45.004852
59.063393	48.36747
83.084915	48.755367
158.996292	16.926569
195.09903	40.280491
235.128403	35.191696
295.191559	23.403122
391.248535	11.890289
449.275604	22.373512
467.259918	46.490135
467.30014	52.641571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226688
PEPMASS=463.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=583045-76-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1
INCHI=InChI=1S/C22H23ClN2O3S2/c1-25-11-9-16-13-19(20(28-2)14-17(16)10-12-25)24-30(26,27)18-5-3-15(4-6-18)21-7-8-22(23)29-21/h3-8,13-14,24H,9-12H2,1-2H3
INCHIAUX=FFSKQESNYWHALV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226688
SCANS=15205
42.033852	259.795013
44.049934	1604.623291
44.055927	71.49469
56.049931	267.257935
57.057976	573.785095
58.065182	1270.727661
58.073463	27.675652
70.064804	712.594055
70.070427	96.637047
77.038376	143.778214
82.065865	153.554611
91.053925	102.922417
93.058281	129.55658
94.064766	603.460938
103.053719	44.345203
105.057617	66.41552
105.069344	112.694016
106.064476	442.256409
109.08448	45.642101
109.090149	50.994682
115.054802	182.811295
117.05735	72.182739
117.069687	260.662811
118.065063	544.0354
119.085815	23.988329
120.072624	58.223633
120.080444	1714.227051
127.055229	55.201664
130.065887	97.540161
130.078018	133.434464
131.072464	260.7854
132.080368	1059.06543
133.064835	67.700241
133.093582	54.052284
134.060593	331.55722
134.096481	2502.647217
135.066574	992.786011
135.080215	102.072617
135.089996	73.534225
135.097946	107.176018
144.072144	20.346649
144.081223	438.98819
145.064651	57.025871
146.060593	354.895569
146.071732	173.594711
146.096375	1087.497559
147.067307	2971.509766
147.088135	33.29641
148.099548	100.523857
148.106079	41.589897
150.090988	5094.189941
150.832291	15.996667
151.096527	167.031311
156.080933	74.469276
160.075668	856.152771
160.112747	90.604088
161.10527	123.648132
161.119812	498.786285
162.091385	10518.460938
162.273178	19.953873
163.084549	175.455521
163.11467	47.02763
174.089432	65.81356
174.094009	64.679214
175.099304	1056.153687
175.106003	55.025024
175.123352	71.747116
176.130981	1563.060913
177.102249	1364.903442
177.114273	153.589783
177.13916	4444.874023
179.105469	53.459133
188.104996	52.251881
189.113266	451.203369
191.118561	1034.584717
191.124405	23.672293
205.133606	13168.646484
205.144669	20.583782
205.150085	136.728836
205.164917	29.380146
205.177795	33.368492
205.325684	10.274848
206.125732	61.531498
206.157471	81.13488
206.281281	11.957789
207.135849	101.173065
208.982162	44.315758
420.050262	121.742699
463.091522	5910.141602
463.113525	109.462532
463.131409	42.065727
465.107452	52.055714
466.165222	19.900143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226689
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketorfanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1
INCHI=InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2
INCHIAUX=ORMBBVGVPWUEMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226689
SCANS=15206
37.007481	44.17215
38.015728	97.317322
39.023258	225.941208
39.025589	63.323067
42.034443	192.37674
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44.050339	147.839783
51.022541	149.431198
53.003139	96.069618
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55.017735	638.783203
55.054543	20864.662109
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84.080421	1071.020996
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105.071259	262.249756
107.047989	260.343353
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121.06382	157.724442
125.09597	111.055016
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128.062424	219.086624
129.070374	439.607452
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130.062225	51.310528
131.048523	260.066406
131.08606	175.117004
133.064255	689.874756
141.070511	466.909668
143.085098	136.331955
144.057617	174.760406
144.084625	100.722733
145.06369	415.784088
145.074402	80.106903
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148.075211	373.245239
150.08934	66.153664
153.071335	170.62767
155.084656	281.749451
157.064621	2642.360352
157.101196	96.668739
159.080887	494.586792
160.075653	1087.539673
165.069794	863.447266
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170.097244	110.444946
171.08049	1487.520264
174.090195	304.491974
177.070312	161.756775
179.085312	248.863739
181.065811	376.014404
181.107864	55.624588
182.105026	53.909134
183.07988	2772.197754
184.074234	219.246109
186.099457	87.83902
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193.099136	35.520203
195.073334	98.88192
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197.096085	875.17981
197.134689	140.286865
199.111832	152.412186
200.105164	224.201782
202.122574	796.198975
207.079102	70.134773
209.095154	176.339783
211.112061	1398.965698
213.090668	383.501617
213.125916	202.354538
215.105362	155.294052
223.112396	346.71344
224.109009	39.519886
225.087112	73.15065
225.112122	74.431526
225.12825	428.792236
228.13765	152.677124
229.12001	88.217781
237.128128	266.548065
240.13765	1086.473633
240.157166	67.607635
241.123093	502.729736
242.155441	286.440521
253.122482	875.225342
254.153214	148.42218
256.134918	394.321442
258.148865	4848.42334
258.162781	56.623432
258.238464	13.890111
259.14447	50.700706
269.154022	74.627022
270.148865	2567.816406
294.186584	182.253693
312.195831	29477.865234
312.218506	92.693733
312.252869	13.335244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226690
PEPMASS=307.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226690
SCANS=15207
43.029331	251.277618
55.018192	663.941528
55.029446	600.413269
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70.040009	16055.919922
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145.044769	419.968109
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151.035461	6402.796387
158.038757	44.154781
164.042587	158.776291
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168.036652	83.5215
168.061722	101.927696
169.045792	13208.914062
170.000092	23.618044
173.051636	565.87677
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200.06192	1103.506958
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238.078659	9349.291016
238.096039	89.076477
289.102386	42.05648
307.112915	77.840317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226691
PEPMASS=587.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226691
SCANS=15208
357.1763	59.0
425.239746	84.0
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426.555695	24.0
587.302612	284.0
587.317322	101.0
1127.346558	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226692
PEPMASS=565.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226692
SCANS=15209
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140.106552	813.007019
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178.122711	8806.271484
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403.270538	21862.478516
403.291748	123.548035
403.676483	48.470272
405.036926	26.081446
479.261444	93.481873
565.321106	198.222122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226693
PEPMASS=336.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VRC325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DVLGNTKUOQIJCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226693
SCANS=15210
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207.128983	2334.805176
213.138245	2320.903809
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219.139374	18.600386
221.106873	131.896713
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226.098923	509.053101
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231.127426	96.210045
233.144592	7853.353516
233.161484	38.347111
235.54541	21.676197
236.119461	79.547859
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239.119644	2315.510498
239.135529	31.57515
249.128723	480.803619
250.171112	289.62384
267.103058	70.38913
272.174866	58.271469
275.15332	40.779659
276.15155	73.691254
280.110199	215.185715
292.171722	88.540825
292.18103	1959.876831
292.188385	84.227585
292.203156	55.192329
294.161072	3484.044189
295.146912	110.526497
336.172241	11070.748047
336.187744	108.619057
337.194763	30.309406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226694
PEPMASS=272.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226694
SCANS=15211
41.040676	80.909325
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272.189148	97.173073
272.201172	2507.697021
272.21579	124.084793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
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INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226695
SCANS=15212
90.902832	125.0
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347.181763	93.0
487.125549	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226696
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226696
SCANS=15213
165.055222	137.541443
216.06543	37.572643
244.058105	81.144417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226697
PEPMASS=336.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=124444-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
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INCHIAUX=TXIRGEIUXFTVHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226697
SCANS=15214
43.041084	109.087769
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336.14328	96.450012
337.121735	54.293919
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226698
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226698
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147.116806	112.3657
173.134048	85.412689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226699
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4187752 [M+H]+
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INCHIAUX=SMKOQYDIZVBLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226699
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270.222076	22.109413
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288.232971	99.62735
298.215851	45.319481
334.237701	3248.012695
335.232727	34.560585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226700
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1103500-20-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2
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INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226700
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176.03627	39.448383
177.034439	49.719948
183.091644	74.600449
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197.987061	1055.010254
198.112701	60.456337
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199.984329	800.45575
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202.042358	40.017975
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203.061646	23.52541
203.081635	2111.601318
205.043442	33.789421
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212.013062	48.281357
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214.000137	1818.98999
214.016495	63.71859
214.073257	33.516327
215.996338	68.206474
216.092087	91.725456
228.087814	55.753677
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230.034622	66.476875
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233.042786	208.569351
237.978577	34.829529
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238.014679	105.700294
238.021042	155.078629
239.120316	37.296154
240.020157	86.538254
246.097305	123.687256
246.101562	62.83408
255.112503	55.11805
257.129028	548.915039
266.003357	22.204422
266.013062	2214.114014
266.021729	39.878086
266.033997	32.856812
267.010864	20.365206
267.999908	15.460065
268.010956	1404.361206
268.030121	37.909748
270.007355	86.043762
273.124207	217.135452
274.131714	620.125549
275.128174	120.525848
310.041779	14.327363
540.10437	37.690052
540.144775	8971.863281
540.166626	54.262295
540.184814	14.355862
540.204407	31.813728
540.411133	28.280279
541.131104	146.655472
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541.873962	11.919761
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542.058716	10.115571
542.142456	6745.71875
542.164795	28.56415
542.172424	34.377743
542.216125	24.46204
542.232544	14.118087
542.41748	10.847285
544.114136	17.938297
544.14563	76.446114
545.144531	25.907967
545.834717	20.661966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226701
PEPMASS=508.267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PQB59TQ9EA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
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INCHIAUX=LHFTWCKXENCOHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226701
SCANS=15218
42.033722	264.0
44.049908	406.0
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103.052124	103.0
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109.04496	871.883179
109.051506	197.116837
109.05706	98.0
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115.053391	43.0
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124.11216	294.0
133.065079	128.0
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146.05426	179.0
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217.122421	99.0
248.168625	67.0
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300.157806	934.0
326.1745	846.778564
490.25589	2608.473389
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492.339081	65.0
508.263611	336.0
508.291382	55.0
611.34436	11.0
868.026245	11.0
972.910156	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226702
PEPMASS=629.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orvepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
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INCHIAUX=XWNBGDJPEXZSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226702
SCANS=15219
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179.117981	45515.171875
179.12674	34.554771
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222.124359	1209.737549
223.131393	20.41143
241.035751	23.794325
241.044769	4709.677734
241.061752	51.406013
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250.140579	30.029257
261.141174	49.470623
270.072235	32.355659
272.085419	27.980732
289.162262	90.937599
289.172577	811.326843
289.194763	18.284521
290.179321	13.958233
298.065308	246.35495
315.18869	32.239677
327.089966	256.056
327.097534	84.812401
332.213959	44.056499
358.193451	127.696815
358.200073	54.686275
392.115479	29.652332
392.123199	53.452778
392.12854	18.287113
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432.153748	69.367119
489.1763	171.905914
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491.189087	137.963684
491.195618	16.972916
492.197937	54.919342
493.202606	993.20575
494.22168	54.481468
629.260864	27.547447
629.273193	33.443401
629.281006	17.66235
651.251282	24.552805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226704
PEPMASS=524.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)
INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226704
SCANS=15221
33.215672	11.0
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496.130157	256.990906
497.149536	71.0
505.331909	66.0
526.200745	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226705
PEPMASS=502.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)
INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226705
SCANS=15222
56.050896	123.337509
77.03862	582.373596
80.049263	644.439026
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105.033653	276.170013
105.04586	199.323822
111.080238	15.771233
130.042587	267.474152
139.037247	542.103333
140.049881	491.909058
152.063782	155.893326
153.070023	2235.671631
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165.069153	380.404633
166.076736	701.291138
178.077576	3593.153809
180.080276	7158.664551
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182.108261	88.555885
189.056717	159.738113
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192.077972	762.848267
194.071442	1492.51709
206.083847	4536.759766
207.091278	45942.429688
207.108383	539.942383
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208.120071	50.252495
222.071289	175.466568
225.10199	4169.71582
235.089798	478.404205
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250.064529	5096.845703
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268.075134	1017.428162
299.11676	572.333557
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327.114838	480.564941
345.122375	1018.92627
441.135742	69.991615
503.354187	196.312546
504.355103	22.000908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226706
PEPMASS=467.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Probimane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1
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INCHIAUX=MAUYWACILHVRLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226706
SCANS=15223
43.018215	20.853127
80.947853	10.995185
123.04155	50.688797
137.055145	43.003841
163.073105	13.07673
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335.179718	18.484774
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365.194061	12.58608
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465.247803	11.63155
466.250275	19.700714
466.284302	10.750307
467.263458	21.179419
467.29422	16.31221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226707
PEPMASS=463.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=583045-76-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)cc2)cc2CCN(C)CCc2c1
INCHI=InChI=1S/C22H23ClN2O3S2/c1-25-11-9-16-13-19(20(28-2)14-17(16)10-12-25)24-30(26,27)18-5-3-15(4-6-18)21-7-8-22(23)29-21/h3-8,13-14,24H,9-12H2,1-2H3
INCHIAUX=FFSKQESNYWHALV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226707
SCANS=15224
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147.091812	71.793579
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191.117447	620.770203
205.13327	7471.311523
205.145157	76.952415
206.155777	43.079113
463.09201	3249.934082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226708
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketorfanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC2C3Cc4c(c(O)ccc4)C2(CCN3CC2CC2)C1
INCHI=InChI=1S/C20H25NO2/c22-15-6-7-16-17-10-14-2-1-3-18(23)19(14)20(16,11-15)8-9-21(17)12-13-4-5-13/h1-3,13,16-17,23H,4-12H2
INCHIAUX=ORMBBVGVPWUEMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226708
SCANS=15225
39.023087	289.444702
41.043133	141.820786
43.018101	41.694252
53.038185	871.385071
55.018314	460.223816
55.054474	14337.829102
55.060867	93.05526
56.05006	529.495178
67.05426	302.266876
71.048988	371.820953
79.054062	148.686661
83.048843	223.722321
84.081123	1248.778687
85.064941	92.530754
91.054092	320.603088
95.085854	139.850098
97.064789	114.760292
107.047714	450.099335
115.056007	204.298157
117.070107	292.071991
121.063164	83.277802
125.098297	106.074883
128.056229	36.403149
128.062241	30.263515
129.071228	402.290192
131.049759	273.73761
131.083572	105.597458
133.064163	666.200256
141.068497	185.948257
143.082901	231.194946
144.057602	255.409225
145.064117	512.913696
148.074631	560.157227
150.09079	125.205521
153.070038	690.688049
155.048401	68.254265
155.085892	624.141418
157.064255	1878.68689
159.08107	385.657135
160.075516	1469.342896
165.069138	672.256836
167.087921	358.691711
168.056351	258.515961
170.093445	63.321026
171.080505	1417.058838
173.094864	187.659256
178.074463	73.952148
179.084091	235.064484
181.063538	236.916992
181.101868	134.89856
183.080078	2400.17334
184.076126	92.161247
185.133591	41.275921
186.102921	94.367676
189.109497	85.010094
193.102295	93.157982
195.079956	546.319031
197.097305	857.806885
199.076096	284.62085
199.10939	244.306503
201.094406	66.247047
202.122726	836.08197
209.095901	615.878296
211.112579	1222.299683
212.108215	416.72464
213.091629	512.404785
213.128342	507.030426
215.107437	244.021255
221.09639	54.473255
223.111252	268.021606
225.126312	546.496826
227.103943	117.885841
229.119354	134.639328
237.128235	282.889008
238.121094	67.370926
240.138962	1417.313599
241.122482	148.103821
242.154053	246.36673
253.122681	741.808533
254.153641	132.289703
256.133118	605.053467
258.149078	4528.202637
270.14917	2864.667236
294.179047	125.597717
312.16275	59.523308
312.19577	26819.869141
312.218079	24.927212
313.72876	48.133266
315.898529	29.758181
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226709
PEPMASS=307.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(Cn1cncn1)(Cn1cncn1)c1c(F)cc(F)cc1
INCHI=InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
INCHIAUX=RFHAOTPXVQNOHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226709
SCANS=15226
43.029331	131.213684
55.018131	979.244629
55.029171	308.192535
70.019081	27.83588
70.039993	16326.450195
70.046516	147.948502
71.037453	99.48436
74.930992	15.07751
75.023148	1003.295898
77.037827	47.370564
82.039688	907.773438
91.054207	764.330994
95.029083	57.241714
99.022461	81.868324
100.979057	21.501831
101.019707	189.742859
101.029991	110.674774
101.038307	5478.294434
101.048271	176.229172
107.028801	142.043716
109.043732	352.302673
113.020058	66.248497
115.035049	368.903137
115.054001	81.28997
119.02935	1022.340576
119.049217	308.499451
121.044563	9208.667969
121.054573	73.135063
125.037109	22.105965
127.009613	23.133291
127.035294	10073.369141
127.042252	104.307205
127.048584	50.447994
128.21991	20.386398
129.044693	2931.645508
129.059479	47.353218
131.029785	37.830818
137.040237	90.978363
139.035248	9573.800781
139.044632	52.556133
139.04892	43.435253
140.030869	75.149002
141.01474	1612.536499
141.024765	189.277161
141.050827	4569.429199
141.914505	19.993868
145.045395	187.561325
147.035507	898.438049
149.039413	558.142822
151.035461	5984.848633
151.047028	101.425774
151.05162	67.115532
154.022202	103.738052
164.043808	161.783493
166.046127	840.407349
166.055786	47.27663
169.045914	12158.759766
173.05159	646.791626
177.046448	76.498978
178.044556	131.678986
193.057251	335.230499
200.061096	1090.900513
208.068253	59.27634
220.005585	43.649513
220.039276	35.730186
220.067871	13626.041992
220.091721	33.431084
221.055527	41.404171
221.863678	10.449201
224.066223	56.83947
238.078613	7626.085449
238.095428	20.487673
239.964264	13.917292
289.1026	100.55909
307.112854	140.126892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226710
PEPMASS=587.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226710
SCANS=15227
424.279358	81.0
425.253143	385.0
551.277222	84.0
587.287842	307.647064
587.306885	467.174408
591.173645	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226711
PEPMASS=565.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mizagliflozin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Cc2c(C(C)C)[nH]nc2OC2OC(CO)C(O)C(O)C2O)ccc(OCCCNCC(C)(C)C(N)=O)c1
INCHI=InChI=1S/C28H44N4O8/c1-15(2)21-19(25(32-31-21)40-26-24(36)23(35)22(34)20(13-33)39-26)12-17-7-8-18(11-16(17)3)38-10-6-9-30-14-28(4,5)27(29)37/h7-8,11,15,20,22-24,26,30,33-36H,6,9-10,12-14H2,1-5H3,(H2,29,37)(H,31,32)
INCHIAUX=LREHMKLEOJAVMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226711
SCANS=15228
42.034752	74.046265
43.042274	106.855171
44.049789	9331.239258
44.056049	143.547531
56.049305	44.440273
69.033012	57.096676
70.065155	585.039673
72.080345	48.613998
81.070923	84.441643
84.082245	87.788109
85.028946	130.099915
88.075645	357.71402
96.077629	50.50573
97.039673	539.484558
100.076302	200.492477
112.075241	80.332283
123.067062	47.653217
124.063072	572.862793
135.078583	52.348526
138.669998	27.969946
138.846542	69.869911
139.086716	26431.804688
139.100143	307.080292
139.107117	23.727045
140.070114	42.283081
140.077469	28.216785
140.107101	713.201294
140.123886	12.169474
157.133347	687.984558
161.096359	57.409901
178.122528	7523.903809
179.135239	39.634193
179.144928	24.455847
188.092239	42.667252
190.120895	65.276245
191.126465	47.866375
206.099945	32.969727
247.180023	24.443186
248.16478	605.286011
257.150116	65.637383
260.163818	95.066742
261.162964	47.603638
265.190857	1198.987061
273.000977	10.029435
273.15976	5375.973633
273.178162	15.091839
273.186279	63.47768
274.174683	36.731956
274.232422	20.322311
277.187134	30.620996
316.187195	43.655663
316.201935	16823.798828
316.222961	159.471405
316.236603	40.582306
317.67923	11.598037
317.715485	20.792425
318.216339	52.70414
386.244781	307.198364
386.260162	89.908516
403.221954	42.869812
403.250916	194.976501
403.270538	17547.019531
403.292114	112.731827
404.152374	22.162468
404.189301	30.958515
404.322906	19.613375
404.351318	15.764356
404.453064	15.792336
404.485107	20.078022
404.946625	19.652382
405.269745	114.144485
424.226959	23.039015
478.251373	72.617393
530.307983	27.580763
565.315063	54.929787
565.323242	42.873528
566.328247	50.344173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226712
PEPMASS=272.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nepinalone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(CCN2CCCCC2)C(=O)CCc2ccccc21
INCHI=InChI=1S/C18H25NO/c1-18(11-14-19-12-5-2-6-13-19)16-8-4-3-7-15(16)9-10-17(18)20/h3-4,7-8H,2,5-6,9-14H2,1H3
INCHIAUX=RVXGRCNWGOHSDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226712
SCANS=15229
30.146477	64.783012
39.022079	114.995377
41.038395	392.263916
43.018101	17809.822266
43.024761	124.715111
43.054447	504.616333
44.049194	53.533813
55.054466	1023.568726
56.048042	101.992378
59.049503	1411.296509
65.038994	72.392921
67.054657	197.597595
69.070168	595.614868
79.05304	129.683731
84.081276	786.124695
86.096375	1707.012939
91.054184	7554.15918
91.066071	106.866966
96.080795	106.752571
98.096573	1190.589478
103.054237	1451.396118
105.034752	113.97271
105.069572	1202.913818
115.053947	2226.758301
117.06958	11571.091797
117.083046	140.199005
117.671082	59.645119
119.085976	63.545971
127.054924	651.264038
128.062454	2238.557129
129.070602	3562.655273
130.077713	543.441345
131.049133	555.587585
131.085419	16385.880859
131.096405	108.085609
131.10231	88.138229
141.070129	1701.363525
143.085495	2372.687744
144.055481	348.61441
145.064667	3311.773682
145.101089	3742.640869
145.113632	82.204453
153.069946	234.018387
154.078293	595.550354
155.061142	118.744781
157.10141	1097.34021
159.080292	6004.187988
159.11647	1618.416138
169.100632	1108.02002
172.088516	703.124573
187.111481	39429.949219
187.128021	161.138016
187.507721	26.996183
187.913834	49.505314
187.934128	32.219223
187.997147	18.075281
188.045181	30.445961
188.056732	34.208954
188.181488	14.214785
188.48912	28.869234
188.616028	22.847357
272.200806	2684.593018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226713
PEPMASS=381.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226713
SCANS=15230
77.039604	149.279068
79.053848	90.455566
122.034508	176.972214
137.058914	84.290787
150.031982	309.165466
163.065048	136.88797
165.054901	2755.008789
205.097229	85.022697
222.077835	233.176575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226714
PEPMASS=403.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methicillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
INCHI=InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)
INCHIAUX=RJQXTJLFIWVMTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226714
SCANS=15231
165.053436	189.114441
182.023941	81.006378
244.059189	199.266602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226715
PEPMASS=336.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=124444-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cnccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
INCHI=InChI=1S/C17H16F3N3O/c18-17(19,20)14-4-1-5-15(11-14)22-7-9-23(10-8-22)16(24)13-3-2-6-21-12-13/h1-6,11-12H,7-10H2
INCHIAUX=TXIRGEIUXFTVHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226715
SCANS=15232
44.049065	34.066185
51.022915	141.901596
53.002609	49.522049
53.038517	1085.59314
53.04599	70.871315
55.042206	51.749786
56.04924	457.296387
58.066227	33.008934
65.038773	89.303238
68.050354	50.29649
78.033699	4477.953125
78.673935	28.494642
79.043015	139.744141
79.985199	35.225513
80.049286	5824.354004
80.05764	123.765167
81.045876	47.451492
91.055367	76.666527
92.048706	98.355644
92.056686	29.706764
94.064857	54.18185
101.948891	136.908752
104.050339	311.624969
104.06118	43.067513
106.028954	5491.637695
106.038017	57.667366
106.042145	72.297455
106.054619	39.867275
106.070015	52.800694
106.729752	12.421079
108.044357	17461.876953
108.055038	103.765999
108.061317	64.649452
108.738617	12.62324
109.040535	91.057922
117.045097	56.514851
117.057266	164.544464
120.04406	282.211029
122.058937	112.666862
126.026733	132.989334
127.034866	196.136871
128.052399	84.900879
130.064667	83.647186
131.058868	166.107742
134.059174	130.522461
145.027679	99.140457
146.061829	79.643753
147.051773	44.292015
148.056015	50.294613
149.070053	260.957581
154.058365	82.623337
155.05188	189.821426
161.042542	20.455076
161.071228	52.105988
162.075302	48.630016
163.08844	106.274521
166.047699	58.730282
168.06337	120.420189
172.037109	71.361794
174.072296	102.29171
175.086609	34.119293
179.963623	88.813148
180.063171	41.423122
181.070679	155.762253
184.095169	17.564344
188.067749	142.784027
191.096634	26.220724
194.075958	86.656509
199.060303	73.372604
200.06813	118.000832
209.089264	22.74781
210.096359	3331.938232
211.090988	69.544144
227.079605	316.370544
228.087006	733.669556
229.074173	41.984055
229.271515	11.287593
241.077423	53.920963
248.118378	27.402206
265.094513	62.578377
278.106598	57.518784
281.089172	471.693604
287.100616	46.997257
288.100769	123.422752
293.078339	21.864704
293.089874	982.208191
316.113617	182.567474
316.125702	6785.084473
316.138	51.229416
316.147705	60.011688
317.121735	45.68996
318.089111	10.420115
319.105621	75.514763
336.132141	1520.610596
337.127197	56.444908
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226716
PEPMASS=275.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3
INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226716
SCANS=15233
21.064394	11.0
28.862482	12.0
39.421013	11.0
41.038731	96.0
44.518345	11.0
45.767742	11.0
49.540058	11.0
55.053589	246.0
64.009872	11.0
67.054733	95.0
69.069557	99.0
73.76487	20.0
74.869705	11.0
75.043755	20.0
77.0392	60.0
79.054771	230.0
80.481827	89.0
81.693878	11.0
82.007904	36.0
82.171547	11.0
83.049149	609.0
91.054306	223.0
93.069382	360.0
94.279091	11.0
95.083633	221.0
105.069763	338.161835
109.062271	91.0
116.471481	11.0
121.063591	63.0
123.081718	102.0
129.07019	135.0
129.960312	11.0
131.083572	92.0
132.291138	11.0
133.609497	11.0
141.070587	99.0
162.098923	44.0
165.105927	11.0
169.24852	11.0
169.780197	11.0
175.109467	107.0
187.113449	97.0
203.18364	60.0
208.288345	11.0
223.846161	11.0
231.168442	79.0
232.050446	11.0
232.395096	11.0
257.186462	117.0
271.464264	11.0
275.198181	81.0
294.843414	21.0
295.53421	11.0
306.520996	11.0
308.956604	11.0
319.940582	11.0
326.548126	11.0
348.626862	11.0
362.354706	22.0
368.841278	11.0
390.257996	11.0
398.454468	11.0
459.628021	11.0
463.706116	21.0
517.608459	11.0
530.479736	11.0
551.373108	11.0
554.534485	11.0
659.470703	11.0
672.912964	11.0
839.365723	11.0
851.109802	11.0
876.553223	11.0
944.830505	20.0
1080.210693	11.0
1163.888306	11.0
1181.054443	11.0
1190.985229	11.0
1199.107666	11.0
1254.822998	11.0
1266.131226	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226717
PEPMASS=334.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4187752 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(=O)CCC2(C)C3CCC4(C)C(C(=O)O)CCC4C3CCC12
INCHI=InChI=1S/C20H31NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24)4-7-16-20(14,2)11-9-17(22)21(16)3/h12-16H,4-11H2,1-3H3,(H,23,24)
INCHIAUX=SMKOQYDIZVBLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226717
SCANS=15234
55.054283	164.739029
57.070614	111.883774
58.028862	928.912415
65.03685	23.594473
67.054184	178.396606
69.069557	38.42448
79.054115	414.917999
81.069824	276.155945
83.086014	220.623657
91.054695	291.074646
93.069221	401.688446
95.085381	553.42981
95.091759	32.887497
97.064461	27.571358
97.100693	71.488838
100.074387	92.140335
105.069435	265.71936
107.084435	397.747498
109.099998	80.312805
111.078262	62.712414
112.11348	48.037312
114.091049	302.77832
117.070076	39.580994
119.085709	326.931213
121.101891	208.652969
129.071365	49.508991
133.100891	293.958038
135.117401	110.937607
139.074753	23.924562
140.107498	65.680344
142.076035	43.448257
145.101685	226.389618
147.079254	39.626728
147.117371	120.713066
154.122665	15.627315
155.088074	43.074284
157.101334	44.247723
159.117004	78.474754
161.132645	55.507351
163.110916	46.650745
183.116913	29.57752
192.134415	51.007351
194.15506	74.315346
197.134537	13.159476
213.163406	58.874714
215.178986	124.036064
216.148239	40.47245
239.180939	177.239319
249.162994	90.238663
257.189484	259.144226
267.173889	194.494064
285.184998	79.660927
288.232147	193.693619
298.218018	81.461212
334.174744	27.056795
334.23764	4056.708496
335.234711	55.062092
335.247955	36.628471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226718
PEPMASS=540.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1103500-20-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(C(=O)O)c2c1cc(N1CCC(OCc3c(C4CC4)onc3-c3c(Cl)cccc3Cl)CC1)cc2
INCHI=InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35)
INCHIAUX=RPVDFHPBGBMWID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226718
SCANS=15235
39.023159	355.874634
41.038757	629.724365
51.02309	34.580704
53.002041	184.500641
55.016884	92.381714
55.05479	220.306595
59.049656	36.973537
65.038872	104.418839
67.054031	917.514404
69.033485	7988.442871
69.042587	62.114788
77.037384	113.851753
95.049889	600.874207
130.064438	67.635002
131.074097	208.361954
145.076889	57.511604
145.082108	30.300419
156.068817	78.08886
159.089539	120.146416
164.038528	11.88465
167.073761	54.272438
170.084824	132.328568
171.971039	386.699066
173.96759	427.993225
174.055237	50.031693
175.061005	109.30304
176.025726	38.621979
177.034683	37.373199
183.091095	47.742634
185.108154	87.578239
189.031265	38.74329
189.065689	38.383919
190.020706	23.594364
190.072205	44.80526
196.990997	31.774698
197.986893	1592.301636
198.008255	55.414742
199.983597	654.912842
201.065765	66.533897
201.982849	46.624939
202.040054	178.367279
202.049194	18.310375
203.0811	2317.854248
204.034271	37.335865
204.041245	13.305063
204.08609	79.27504
211.960602	41.887627
212.002243	4056.328125
212.016342	43.811073
212.126648	36.141468
213.13768	43.317192
213.964188	74.923393
213.999832	2128.625732
214.009613	73.547356
215.991882	61.938644
217.09967	27.74526
225.999374	48.849861
227.080582	47.583889
227.093887	20.026525
229.097214	59.985332
229.106323	48.476776
230.035843	29.41518
231.044235	519.071899
232.036758	34.775665
233.041962	146.356644
238.018784	295.702301
238.028183	47.868626
239.123444	60.309238
240.015839	175.283661
246.102646	82.916649
255.111572	74.410599
257.12793	611.728149
259.147247	76.062759
266.012878	2750.189453
267.025024	89.246826
268.005096	243.31842
268.010376	1335.716187
273.12326	267.671173
274.121002	57.306423
274.131317	985.12439
275.127747	49.991718
275.145752	41.766476
284.025909	35.756439
369.185883	43.206665
540.126099	408.573639
540.144653	10655.576172
540.169006	77.220276
540.239319	31.808041
541.218872	12.607813
542.03949	13.289904
542.108643	37.071941
542.14209	7844.280762
542.169556	114.137062
542.457458	16.381639
542.550171	19.504341
543.682434	12.804378
544.14209	840.95752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226719
PEPMASS=508.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PQB59TQ9EA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
INCHI=InChI=1S/C31H35F2NO3/c1-22(2)30(35)23-4-14-29(15-5-23)37-21-3-18-34-19-16-26(17-20-34)31(36,24-6-10-27(32)11-7-24)25-8-12-28(33)13-9-25/h4-15,22,26,36H,3,16-21H2,1-2H3
INCHIAUX=LHFTWCKXENCOHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226719
SCANS=15236
41.03915	99.46933
42.033875	1127.671631
44.049858	1241.127686
55.041935	100.942719
55.053707	135.778961
56.049591	364.102417
58.065353	3058.669189
58.074562	41.822617
68.049255	459.43396
70.065208	7930.687988
70.073959	89.963158
72.080582	1164.671387
82.064919	1588.907593
84.08094	800.777893
94.06562	815.342102
96.080688	5286.773926
98.095856	1363.916748
103.054543	446.488495
104.025726	461.163025
107.049187	401.492554
109.044617	5087.541992
112.111122	105.5839
115.053452	445.659058
119.08493	67.103706
121.04509	276.341125
122.096313	603.717957
123.060478	627.052246
124.111244	1990.571289
135.061157	3430.725342
135.081924	100.064102
146.052658	229.976791
147.05986	654.983154
147.080338	185.096893
173.075943	59.852642
176.089737	172.512985
177.091415	384.17334
183.059494	124.744888
189.093033	78.604347
190.102982	104.222321
191.102585	82.315163
203.06488	418.685364
217.084122	172.496597
240.074783	68.768097
248.164154	82.597534
284.12204	82.358818
286.178253	60.070915
287.187408	189.908646
298.140106	2431.013916
300.155884	6500.713867
301.150482	234.699158
326.171082	3422.91333
490.237122	303.576721
490.25528	32005.027344
491.281494	81.859459
491.497101	11.583901
492.862976	10.70805
508.266357	1269.376709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226721
PEPMASS=629.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Orvepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2CC(N3CCN4C(=O)CCC4C3)CCN2C(=O)N(C)C(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc(F)c1
INCHI=InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3
INCHIAUX=XWNBGDJPEXZSQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226721
SCANS=15238
55.018246	19.627054
67.055275	19.037212
69.044754	26.422628
70.06559	19.187035
80.048698	45.264187
82.06501	269.741913
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84.081551	68.548607
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192.115509	26.183502
192.11937	214.317261
193.12146	21.82671
196.152481	18.985462
201.029892	101.54808
201.03566	21.972267
221.038177	220.86763
222.123322	1036.221191
222.128662	22.607487
241.044632	4670.062012
241.059448	74.011299
242.040909	38.943371
249.137772	87.875542
261.139679	103.142235
270.071503	77.17514
272.083832	18.531523
289.162201	39.394821
289.171021	939.173157
298.06485	160.967255
299.068481	58.954739
327.091095	165.229782
327.097351	68.624168
328.09256	19.632662
328.099609	32.164104
332.217651	22.785763
358.191711	215.627045
359.19162	42.902821
392.117615	23.267126
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392.131165	24.848274
393.125305	23.395559
432.153687	38.229649
434.172516	30.73592
489.168243	64.372383
489.173889	64.75248
489.178192	186.163834
489.193726	27.922457
490.175507	44.279789
490.184937	81.226784
491.191223	68.100243
493.199615	60.603271
493.204376	942.197998
493.237701	22.629877
494.248199	18.489975
629.263977	75.560936
629.270264	52.00034
629.278076	20.377747
630.275879	31.53023
631.281799	24.032919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226722
PEPMASS=524.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)
INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226722
SCANS=15239
69.996796	11.0
83.049469	96.0
109.101639	84.0
123.078232	114.0
123.118309	112.0
133.085358	68.0
147.078445	101.0
149.096725	101.0
153.054077	83.0
178.077347	182.0
178.083633	71.0
180.114059	107.0
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207.093246	77.0
208.369965	12.0
229.072891	205.0
247.084106	94.0
280.591644	11.0
324.128845	86.0
329.084686	126.0
329.0961	316.0
329.141663	78.0
343.096436	375.417328
344.093353	77.0
358.106476	719.818176
358.15741	104.0
359.469391	63.0
367.102875	71.0
372.584991	49.0
382.116058	312.0
386.115631	103.0
386.119598	99.0
386.182434	13.0
388.104584	109.0
405.261414	83.0
407.109985	52.0
407.239929	50.0
441.100464	69.0
449.15918	65.0
463.275177	101.0
496.143524	430.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226723
PEPMASS=502.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL284918 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nn(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c(=NC(=O)C2=C(C(=O)O)CCC2)s1
INCHI=InChI=1S/C25H23N7O3S/c1-2-21-29-32(25(36-21)26-23(33)19-8-5-9-20(19)24(34)35)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-30-31-28-22/h3-4,6-7,10-13H,2,5,8-9,14H2,1H3,(H,34,35)(H,27,28,30,31)
INCHIAUX=UFZKNCXXIFQTNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226723
SCANS=15240
55.029839	77.603844
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104.048836	67.160637
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120.045265	148.763077
121.030663	70.339386
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129.068512	119.616875
130.043732	432.972992
139.035934	136.806702
139.041046	202.337738
140.049942	787.319214
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163.054321	275.202759
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166.06485	119.340195
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168.075317	124.302994
177.058121	48.55724
178.064056	981.925842
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179.065887	44.902164
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180.080627	5864.318848
181.067307	102.306389
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182.097946	155.422409
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194.06662	215.883347
194.071228	935.406555
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196.086441	178.414444
205.069199	86.467323
205.076767	899.489197
206.08371	2582.338135
206.10141	12.917016
206.719681	20.612246
207.000214	54.490005
207.091492	47026.125
207.109604	371.671753
207.509338	11.770728
208.075577	1203.363403
208.106155	100.772507
208.125183	24.329355
208.346756	12.479564
208.375961	14.665842
209.171707	12.562181
222.069275	138.401566
225.102402	4306.564941
235.097641	3192.080078
250.064774	4313.3125
250.093414	43.425545
251.084976	52.200626
268.06604	112.682411
268.0755	429.921936
299.117493	548.081726
327.114075	614.637207
336.125214	51.351871
345.123169	655.323364
428.156128	62.088703
441.129547	48.030785
441.143341	75.788666
456.142914	45.533573
456.155701	104.717476
501.343811	154.303452
503.341187	130.487778
503.358978	64.774849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226724
PEPMASS=467.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Probimane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1CC(=O)N(CN2CCOCC2)C(=O)C1)N1CC(=O)N(CN2CCOCC2)C(=O)C1
INCHI=InChI=1S/C21H34N6O6/c1-17(25-13-20(30)27(21(31)14-25)16-23-4-8-33-9-5-23)10-24-11-18(28)26(19(29)12-24)15-22-2-6-32-7-3-22/h17H,2-16H2,1H3
INCHIAUX=MAUYWACILHVRLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226724
SCANS=15241
43.019016	120.0
86.095528	119.0
111.00631	98.0
111.080788	117.0
123.041649	118.0
123.079979	89.0
153.015213	92.0
153.052139	102.0
163.071915	97.0
178.08992	133.0
179.063782	85.0
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193.121155	153.0
195.096512	56.0
205.117264	166.0
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215.545029	11.0
218.381287	15.0
219.133942	66.0
223.090149	106.0
223.167572	75.0
234.119797	71.0
236.125916	79.0
255.120193	94.0
257.113403	82.0
263.154907	128.0
265.176666	66.0
269.104218	112.0
295.134766	81.0
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301.10611	119.0
310.587555	11.0
351.118103	73.0
353.190094	83.0
395.213135	49.0
411.18277	85.0
429.210968	74.0
431.158997	57.0
468.213684	102.0
469.281403	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226725
PEPMASS=374.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226725
SCANS=15242
41.038589	304.695892
42.034	540.070618
43.017918	607.232483
43.054394	538.06543
44.049629	368.158386
46.065277	274.221527
51.022846	75.49791
53.038651	2255.502686
53.04377	85.09893
55.054306	1422.430786
56.049572	829.309998
69.033691	556.879089
70.064888	235.737228
71.049141	157.439178
77.037415	78.517197
78.043297	137.388824
79.053818	860.498779
81.033165	968.625488
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81.076485	91.540382
82.065292	696.987793
83.048958	4531.731445
83.08403	95.498344
84.081436	220.818665
91.054634	228.855194
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103.054909	240.884872
105.069679	6177.94873
105.081703	110.25808
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110.069595	100.008133
110.096161	6165.549805
110.112236	65.611748
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148.075485	4310.763184
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148.111877	2926.037842
154.122345	997.591614
155.073074	64.540855
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156.088348	53.368149
157.101974	243.394028
158.096466	1217.82373
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159.117386	100.850845
160.075699	20532.574219
160.083084	95.350555
160.090302	320.021057
160.11264	463.897644
161.091888	84.99353
167.084351	91.479027
169.088547	160.279907
172.075104	443.584015
172.112534	138.634125
173.084595	140.474854
174.091431	6419.164062
174.10527	71.119049
174.128143	1669.069702
178.124176	115.289833
180.138229	706.825806
184.112289	358.92276
186.091263	2225.157959
186.102127	49.809845
200.103928	46.819836
202.075119	51.489765
202.10321	143.242523
202.12323	134990.859375
202.140396	4692.614258
202.247421	41.88744
202.534805	239.408463
202.543365	369.695831
202.723251	42.115894
202.82608	52.687149
202.953415	48.597919
203.37851	56.515911
204.435455	41.474964
213.138687	63.514786
225.196243	5050.532715
231.148987	98.5868
329.173828	51.880989
329.222595	10783.672852
329.239166	78.500519
330.216614	45.361927
374.281067	2502.540283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226726
PEPMASS=538.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL196666 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1
INCHI=InChI=1S/C32H35N5O3/c1-19-14-26(31-34-22(4)40-35-31)10-11-27(19)23-6-8-24(9-7-23)32(38)37-13-12-25-15-30(39-5)29(16-28(25)37)36-17-20(2)33-21(3)18-36/h6-11,14-16,20-21,33H,12-13,17-18H2,1-5H3
INCHIAUX=QNLSCNDZNSALTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226726
SCANS=15243
42.034485	22.212078
58.065617	212.896835
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177.101257	96.511818
180.080643	341.870605
186.077148	29.961353
187.048981	19.09203
187.085861	128.336655
189.103317	693.5802
189.846817	10.2718
190.064041	66.232414
193.07225	38.337105
202.110214	71.841339
203.118866	191.44577
207.083191	47.080608
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229.135513	75.053482
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235.099014	37.50906
236.070343	128.238098
276.082092	40.619694
277.097382	3860.171387
277.122375	34.167858
382.152283	32.192661
395.144714	50.638889
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437.156616	53.348087
437.164215	78.824883
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439.209351	127.559181
450.202057	89.197723
450.207642	42.431293
451.176239	120.571907
453.1922	997.409973
455.186646	43.17157
459.993164	18.848949
463.216095	32.186638
464.222656	109.642311
466.201355	129.515411
466.217712	50.39407
470.914307	26.255724
479.199646	38.24445
480.214355	90.844116
481.224426	3563.776367
481.25177	21.492931
481.258789	46.199921
483.214233	17.637285
483.223267	82.086464
483.23877	49.849072
490.238617	13.531195
495.244812	19.920431
496.248413	39.401939
521.239746	24.851982
521.249146	86.768341
521.256653	68.985229
536.257935	19.930557
536.264587	232.873962
538.28186	5220.001465
538.312988	30.639921
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539.749512	21.103645
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540.269165	49.150948
541.321411	23.258982
714.450439	29.6336
746.061035	22.531408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226727
PEPMASS=525.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MN7RR3VQL7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1cnc(Cc2nc3c(ccc(N(C)S(=O)(=O)c4cccs4)c3)n2CC2CCCCC2)cc1
INCHI=InChI=1S/C27H32N4O3S2/c1-3-34-23-13-11-21(28-18-23)16-26-29-24-17-22(30(2)36(32,33)27-10-7-15-35-27)12-14-25(24)31(26)19-20-8-5-4-6-9-20/h7,10-15,17-18,20H,3-6,8-9,16,19H2,1-2H3
INCHIAUX=YIEVWZCZMDYKQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226727
SCANS=15244
55.054821	927.0
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376.08728	70.0
377.123596	23.0
377.233673	7339.122559
377.257812	58.0
377.27002	11.0
377.993347	33.0
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378.188812	84.0
378.240906	11854.416992
378.262115	49.0
378.274506	104.0
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378.640991	41.0
378.861053	11.0
379.261627	70.0
379.350342	12.0
379.742004	12.0
379.787903	36.0
380.118561	28.0
380.170624	11.0
381.589783	11.0
386.727539	24.0
429.105957	768.29248
446.030853	11.0
461.254211	147.0
472.917053	73.0
473.07077	25.0
497.16626	89.0
525.199402	6357.169922
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525.237976	94.185898
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526.661072	96.0
526.700684	46.0
526.743958	24.0
526.960266	26.0
527.025146	14.0
527.072021	47.0
528.323975	12.0
528.789795	51.0
655.522156	11.0
665.135681	83.0
848.488342	89.0
860.544678	53.0
889.806274	11.0
904.105713	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226729
PEPMASS=338.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tecadenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O
INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)
INCHIAUX=OESBDSFYJMDRJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226729
SCANS=15246
41.985622	11.0
43.017715	71.0
43.05481	201.0
45.035141	126.0
55.018311	258.0
57.032787	306.727264
60.58836	21.0
65.821564	20.0
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121.052612	88.0
136.061676	765.259583
136.066391	161.740402
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149.071167	94.0
149.082672	72.0
153.444244	11.0
157.991104	11.0
160.060837	99.0
161.047928	73.0
174.143814	129.0
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206.103439	6404.985352
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286.860291	11.0
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475.163696	11.0
475.711639	11.0
490.402588	11.0
540.947021	11.0
668.014709	11.0
721.524353	11.0
783.289978	11.0
865.27832	11.0
922.273804	11.0
1042.001953	11.0
1073.672119	11.0
1120.951416	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226730
PEPMASS=439.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inogatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O
INCHI=InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)
INCHIAUX=CDPROXZBMHOBTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226730
SCANS=15247
42.033588	225.201782
42.037186	77.909531
55.054619	516.217102
56.04929	945.551331
58.028538	91.382851
60.044785	344.134888
60.056328	194.382843
74.060066	165.826233
83.085579	691.665833
84.059753	77.340652
84.080673	15020.818359
84.091324	95.974052
85.077042	447.632965
85.610481	25.89534
86.060249	3922.26123
86.070358	80.102501
88.039436	2059.322266
97.100288	162.891876
97.105194	114.512184
98.071312	245.937195
100.086784	3508.315918
100.096916	71.823738
102.054947	1043.789917
109.102158	139.206818
110.070007	49.414013
112.075623	9881.978516
112.087219	111.39473
113.107811	251.952927
117.113869	2760.251709
123.091629	162.282501
126.126404	82.011559
127.08622	90.356606
127.097717	496.702667
138.1259	330.08136
140.070679	2985.732178
140.086792	48.778336
140.143463	98.374039
140.335999	41.920666
151.122345	114.547089
153.099579	205.302505
166.136124	74.787254
168.148254	367.920685
169.133926	1042.888916
184.133118	2385.22583
186.160446	347.304291
194.129501	453.860199
211.154968	3416.654785
221.14064	103.01432
223.156158	77.541641
226.165833	60.002712
228.169785	143.58345
228.18222	13356.129883
228.878372	30.45962
229.204102	18.86191
238.166275	164.655869
269.185028	61.36821
282.189636	121.420731
295.232056	27.388514
297.181854	113.572487
323.195709	297.413788
328.232025	73.272888
350.257935	20.620621
360.281891	51.758659
364.266754	32.264065
366.286011	39.51923
381.296783	350.082031
395.319489	38.182594
421.29364	97.002151
439.302948	3532.395996
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226731
PEPMASS=294.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quifenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
INCHI=InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2
INCHIAUX=PZMAHNDJABQWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226731
SCANS=15248
33.559502	29.915554
39.023476	40.837444
41.039402	109.391548
42.034485	518.945435
42.039093	61.004486
42.090118	15.925986
43.044476	18.757584
44.049782	510.947662
48.897156	41.352215
51.022583	98.139717
53.039261	70.324768
54.032536	20.042221
54.046242	120.591942
55.054253	1234.162842
56.049469	5496.959961
57.05888	142.491486
57.063427	83.886589
57.069973	20.488316
65.039207	119.833015
67.041458	501.402832
67.054054	668.025879
68.049484	8013.531738
68.055687	56.622372
68.061546	543.690613
68.928474	13.488813
69.047783	73.470024
69.057228	8913.274414
69.066536	83.469978
70.06517	1162.440796
70.069641	56.101719
77.038628	1737.596313
79.053764	87.075806
80.049286	785.275574
82.028229	16.539915
82.04628	35.665157
82.064819	21205.859375
82.077057	349.13208
82.081688	45.424038
82.709557	10.31278
83.062355	131.31221
83.081909	66.924683
83.525795	17.865938
84.075119	149.990692
84.080566	1938.441772
91.054085	801.288513
91.060577	43.675198
94.065193	152.935089
95.049011	92.407112
96.080658	2130.800293
96.089867	106.907059
96.326958	10.441558
103.053383	130.501968
103.089584	25.348614
105.025558	32.398472
105.033348	6383.833008
105.044266	189.937485
105.512581	12.860652
106.008163	12.005536
106.41407	10.573234
108.093727	12.127938
110.096519	1781.996826
111.012848	36.624027
111.104149	4283.945801
111.11834	87.362335
112.111542	784.658081
112.131279	49.822296
115.054352	90.680328
117.069633	177.274216
129.070312	157.15451
141.071198	43.480156
142.078781	31.835125
152.062195	167.139618
155.08493	57.504982
158.097153	33.841724
165.070099	112.714584
166.079086	70.412025
167.085876	2373.62085
169.102371	26.676355
181.100891	94.419479
183.080124	1324.698364
185.119064	61.134041
186.156845	15.482105
193.102493	122.939568
233.132629	85.70974
264.174652	625.368286
264.179047	25.073267
276.174622	250.252121
293.806091	29.517084
293.862946	16.039949
294.164307	63.872494
294.184967	36762.496094
294.204956	284.067352
294.213104	28.827145
294.245941	13.483129
294.974091	51.839943
295.023529	17.201439
295.075897	10.461101
295.109222	18.050655
295.165894	18.605751
295.21347	31.856371
295.310455	17.97471
295.480316	24.336527
295.539673	24.161673
295.663879	13.261565
296.17981	25.99111
296.493164	28.843136
296.898071	11.490911
1156.224731	28.08956
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226732
PEPMASS=528.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bamirastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1
INCHI=InChI=1S/C31H37N5O3/c1-31(2,30(37)38)26-22-36-28(33-26)15-14-27(34-36)32-18-9-19-35-20-16-25(17-21-35)39-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,25,29H,9,16-21H2,1-2H3,(H,32,34)(H,37,38)
INCHIAUX=WTBRUSNNZKWTMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226732
SCANS=15249
96.081429	85.179947
98.096329	62.045376
111.090492	75.864006
147.082932	50.602062
151.055115	190.509232
152.061661	1231.53772
160.086197	198.036011
165.069611	1246.910767
166.071411	44.366379
167.085434	34477.300781
167.102234	242.999634
217.143921	200.609085
261.134918	579.19458
300.218689	452.938843
306.182587	69.209572
342.188965	56.968658
483.296448	146.040863
484.305206	236.35347
529.278809	14.820719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226733
PEPMASS=356.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SP-420 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1
INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)
INCHIAUX=YASYAEVZKXPYIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226733
SCANS=15250
43.019775	92.0
44.98035	112.0
59.049316	98.0
73.011009	519.0
73.020409	30.0
73.024429	105.0
74.863869	11.0
79.054825	118.0
95.108444	20.0
106.064568	98.0
106.646049	11.0
136.04277	306.0
138.036514	73.0
208.042923	219.0
222.016235	11.0
225.370621	11.0
231.150879	11.0
235.150986	11.0
236.035721	145.0
238.10759	112.0
239.35791	29.0
254.048874	305.0
256.043152	30.0
338.379395	71.0
356.117523	325.0
490.861816	11.0
976.036377	21.0
1171.871582	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226735
PEPMASS=381.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=188048-45-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC
INCHI=InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23)
INCHIAUX=RGHLFUKUTGFTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226735
SCANS=15252
40.133957	11.0
60.510143	11.0
63.367767	11.0
70.992012	60.0
78.047028	106.0
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90.033051	129.0
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123.0149	116.0
126.0364	85.0
133.048508	39.0
134.008575	90.0
151.008453	131.0
179.096848	11.0
186.2202	11.0
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222.044327	135.0
233.038742	136.0
236.061508	235.0
248.056793	98.0
266.261108	11.0
271.147522	95.0
285.10733	97.0
287.086456	87.0
304.110199	79.0
304.214294	11.0
306.690247	38.0
317.131226	940.34967
317.164124	83.0
318.900696	33.0
319.148529	332.209961
320.768585	40.0
322.137115	51.0
335.139832	74.0
335.159943	36.0
345.125397	1014.057068
363.136444	696.077576
363.166595	104.0
365.118103	44.0
368.830872	29.0
381.151184	104.0
401.657288	11.0
426.493591	11.0
454.7771	11.0
559.128113	11.0
593.174316	94.0
602.68335	25.0
614.492981	11.0
677.645447	11.0
714.135193	11.0
1105.252563	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226736
PEPMASS=403.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=188048-45-5 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC
INCHI=InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23)
INCHIAUX=RGHLFUKUTGFTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226736
SCANS=15253
359.142792	160.944138
403.119171	26.784962
403.130768	253.573212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226737
PEPMASS=292.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Indatraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CC(c2cc(Cl)c(Cl)cc2)c2ccccc21
INCHI=InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3
INCHIAUX=SVFXPTLYMIXFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226737
SCANS=15254
24.033924	11.0
55.928398	11.0
62.803909	11.0
63.713306	11.0
91.054039	521.0
91.059776	89.0
95.085472	78.0
102.860573	75.0
104.879028	106.0
115.05439	1653.0
115.061531	116.0
115.069954	75.0
115.917267	47.0
121.090637	84.0
124.004585	109.0
152.692261	34.0
158.972717	207.0
160.090652	11.0
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190.076752	140.0
191.078583	328.195618
191.0867	1543.804321
211.023422	74.0
216.361328	11.0
225.04744	380.0
226.056183	2590.0
227.047989	48.242859
228.125854	41.0
228.156693	58.0
246.004135	205.0
261.014008	177.171356
261.024292	1543.828613
261.287048	12.0
263.041748	21.0
263.13089	45.0
405.405457	11.0
466.276886	20.0
573.796021	11.0
585.153381	11.0
923.590698	11.0
1015.945496	11.0
1294.654297	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226738
PEPMASS=401.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elesclomol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
INCHI=InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)
INCHIAUX=BKJIXTWSNXCKJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226738
SCANS=15255
42.033554	81.90612
44.97974	119.226402
51.022896	60.920349
56.978542	196.87265
57.071064	30.559376
65.037956	176.779877
73.317703	15.474708
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82.028809	68.411728
84.974121	995.968872
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91.054237	340.355713
92.049484	819.113647
103.05294	46.87056
105.033424	5852.155762
105.043655	121.720985
106.064468	239.745499
106.069817	56.763988
109.010536	1721.61792
116.049202	13556.134766
116.061119	159.771698
117.957405	15.798647
118.051468	39.466946
118.064827	4181.274902
118.072411	109.037514
119.05616	22.157635
121.010384	15330.760742
121.019585	75.474709
121.02282	83.765694
121.029892	54.486366
122.055962	14.836709
123.006149	101.793022
128.048004	162.769501
128.060455	208.921814
133.076965	272.285492
136.075089	123.157715
144.043152	235.841614
145.075378	128.908524
146.060135	563.62677
150.036835	427.959076
160.021652	178.79509
161.040924	47.900135
167.064087	520.104614
173.070953	108.391937
175.09021	51.572628
191.063858	65.204826
193.042496	1821.978516
193.053253	13.474566
199.074142	91.153847
201.065857	18978.025391
201.076843	115.387222
201.082199	35.444633
201.213196	10.031086
201.652039	15.864436
202.057098	67.86692
202.157181	18.049158
209.723022	14.63985
215.050659	277.021301
217.042984	13077.787109
217.062424	46.664421
217.954788	20.442793
218.572205	24.414732
219.031158	91.312408
219.037704	207.337891
233.019348	476.243439
235.015533	106.045143
244.076324	14.975817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226739
PEPMASS=429.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eltanexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
INCHI=InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)
INCHIAUX=JFBAVWVBLRIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226739
SCANS=15256
39.022625	92.295372
44.013493	124.623276
51.023167	67.002617
52.017464	46.345459
53.025932	57.705475
62.015202	28.194977
63.023167	94.637733
64.017937	733.849487
64.026268	65.295036
66.034042	410.942322
66.210495	14.527878
76.01825	59.639507
77.002602	114.586708
78.03376	699.039368
80.049522	125.011452
81.949173	19.698954
82.028435	78.273598
90.034966	89.66835
91.029518	1611.332031
92.049179	101.946907
93.044533	5139.027832
93.053299	120.249992
93.836388	17.969231
94.028786	684.774597
103.029076	251.509781
105.044579	5310.161621
105.052231	20.608938
105.05764	35.194683
106.040352	456.766357
107.060181	91.443878
108.031883	52.863483
108.055016	241.700577
109.038734	83.586143
117.044609	131.883087
118.01503	27.831671
118.040268	3657.612061
119.024757	325.089111
119.05069	110.495247
119.060822	138.30719
120.05529	1834.931396
120.063499	95.855316
120.951157	23.254835
121.039536	11058.291992
121.051994	103.178673
130.039429	172.294006
131.024307	113.593124
132.055878	192.317245
134.046158	45.162193
135.043716	154.044281
136.049286	69.413231
145.051849	296.95874
146.035217	1012.80011
147.044464	50.825947
148.050629	4045.318604
148.061691	38.767208
149.045425	51.000008
161.057816	333.587738
162.072906	34.186283
163.056824	74.497368
163.061874	164.740234
164.047836	80.189201
164.067261	16.176039
170.023178	35.822079
171.029907	79.424088
171.064911	33.870014
173.046173	98.78392
175.063797	53.593063
189.065796	144.955475
190.068985	44.611023
194.016449	64.450516
206.018112	56.938629
220.01683	382.802429
220.033066	11.76406
234.034027	81.396591
248.009445	48.098751
262.039673	123.034279
282.046692	152.587463
307.060028	26.447762
318.029022	26.555763
318.05423	53.200726
344.050568	37.572639
346.07132	71.939232
363.073364	29.038776
366.065369	39.2397
366.078186	206.368225
373.05542	60.774864
382.071625	34.697395
385.051636	459.133118
386.080048	151.736404
387.080872	38.607147
389.076599	253.348251
392.056	183.750183
402.085236	38.818821
407.08905	82.20536
408.073578	48.738712
408.944977	38.404907
409.019897	38.415462
409.036591	93.060829
409.056885	85.308975
409.064362	48.944187
409.083313	37063.777344
409.10611	267.396606
409.120453	17.374546
409.146606	15.428483
410.430695	15.512555
410.693695	40.381561
410.76593	23.660458
410.778564	26.095003
410.897186	21.934797
410.952942	24.449429
411.440765	18.024582
412.04483	35.419434
412.064514	520.274719
427.095276	138.931061
428.098541	26.983881
428.73877	17.558933
429.053345	24.555529
429.089661	5236.509277
430.111481	34.952042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226740
PEPMASS=376.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226740
SCANS=15257
43.017834	51.300652
55.018181	64.072731
75.022316	57.039883
91.053612	108.024368
101.038002	102.752792
102.041534	17.706408
107.028633	154.019745
109.004677	32.084885
109.045151	124.038582
110.039505	170.823059
119.028625	18.588837
119.04863	37.668736
120.03743	12.137649
121.044548	1508.15271
122.039574	85.460548
128.049576	655.113892
131.030441	18.420731
133.044861	3516.92334
133.054932	82.491661
133.070908	29.598293
134.050293	353.50647
134.056778	95.217896
135.036346	33.500717
135.056122	61.904686
138.035263	76.771454
140.049255	1191.856201
146.039948	76.624969
148.018845	184.837128
148.029251	16.144596
148.055954	1772.980469
148.067795	40.491783
149.021317	20.024332
149.040085	358.779327
149.619629	13.966784
152.051529	60.15089
152.06282	76.195175
158.040115	3300.88623
158.048447	86.178749
159.05011	50.096825
159.930084	17.600088
160.055435	2509.09082
160.06601	32.105042
161.04039	292.003571
161.054382	83.051567
166.07724	21.141798
168.054337	105.596519
170.050842	180.277435
170.057037	105.075241
171.060516	316.575714
172.071426	25.099934
176.051636	419.340881
177.070786	26.274939
178.069855	25.695116
186.035507	47.878223
196.067413	86.302574
196.076538	32.82066
199.056137	151.076813
204.04306	153.033615
204.049286	59.709213
222.071808	27.738722
232.589737	21.726892
235.080872	37.605923
267.669067	15.014352
297.097137	33.365883
309.08313	29.698158
310.103577	27.67873
312.117889	12.13314
329.099274	91.880875
330.105469	34.758831
330.109375	148.993057
331.107422	52.25938
332.126068	697.481323
348.117584	325.821716
348.122192	93.375778
348.130005	47.609261
356.106079	42.844879
358.107971	79.179451
375.735809	31.768345
376.06839	18.995436
376.083923	43.549656
376.114685	39522.464844
376.137695	258.108124
376.478271	32.099823
376.675385	19.476351
376.687286	23.529018
376.901947	22.83556
377.097565	47.040607
377.134003	24.265577
377.307465	17.514353
377.417877	12.274206
377.468323	15.379472
377.79248	12.488431
377.845398	19.524549
377.907501	23.862543
377.930664	11.681064
378.084961	10.325705
378.103394	62.427509
378.177948	35.68647
378.224548	13.224274
378.583435	20.317495
378.968079	12.093123
379.799377	11.022604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226742
PEPMASS=318.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE3085 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2
INCHI=InChI=1S/C17H13F2NO3/c18-17(19)22-14-6-5-12(9-15(14)23-17)16(21)20-13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2,(H,20,21)
INCHIAUX=OKCJNSDIVCXYAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226742
SCANS=15259
39.023376	216.851791
44.013123	2678.776611
63.02282	83.844521
65.038559	1743.438599
77.037415	95.096718
89.037613	106.6567
91.017769	994.106506
91.053886	16529.712891
91.060844	263.058411
93.03315	1487.901367
95.028709	595.532471
102.04583	143.431198
113.037514	108.513992
114.99955	99.747536
115.05426	37387.445312
115.066452	489.473907
115.84182	42.642994
115.893227	53.58799
117.004494	59.732372
117.06987	100408.359375
117.083214	1420.441895
117.702888	15.074866
117.726852	21.897169
117.749771	30.201189
117.78418	74.041008
117.827301	46.622753
117.915146	13.791768
118.176689	53.268837
118.343796	10.744282
118.485176	42.237995
119.013	232.448837
123.035805	94.036919
139.019135	5031.016113
157.009766	257.808929
159.024857	901.014893
175.016541	98.531578
184.017624	82.100929
185.0047	9783.441406
202.031479	10042.915039
203.041763	25.418903
318.093933	1336.902466
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226743
PEPMASS=493.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C24H23F3N2O4S/c1-14-11-18(7-10-20(14)32-13-22(30)31-4)15(2)29-33-12-21-16(3)28-23(34-21)17-5-8-19(9-6-17)24(25,26)27/h5-11H,12-13H2,1-4H3
INCHIAUX=MSYADIMOBGLZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226743
SCANS=15260
42.033951	127.233986
44.979656	234.202286
70.994911	541.465271
73.011108	707.871887
85.010368	826.867188
91.055717	465.258942
93.069283	93.194199
101.005569	137.132843
105.052048	69.199593
120.080872	498.484161
121.064598	701.606873
128.014999	144.008087
148.074951	195.465271
149.083069	770.816589
162.090927	176.553604
172.036896	206.440994
176.05275	129.146332
183.04213	201.702621
188.053986	731.58783
188.996841	242.418076
206.077911	74.808495
222.113159	1580.196167
237.100159	229.367493
237.110718	66.904251
244.040604	399.807007
256.040497	4454.889648
257.047607	11454.712891
258.021057	328.558319
272.035095	12321.80957
273.660614	40.284557
274.032043	304.727295
493.139679	2324.563721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226744
PEPMASS=485.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6634-56-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)O)(c1cc(CN2CCOCC2)c(O)cc1)c1cc(CN2CCOCC2)c(O)cc1
INCHI=InChI=1S/C27H36N2O6/c1-27(7-6-26(32)33,22-2-4-24(30)20(16-22)18-28-8-12-34-13-9-28)23-3-5-25(31)21(17-23)19-29-10-14-35-15-11-29/h2-5,16-17,30-31H,6-15,18-19H2,1H3,(H,32,33)
INCHIAUX=JWNUBAIGCVTLMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226744
SCANS=15261
59.058975	96.0
59.062595	116.0
60.227032	11.0
82.050148	145.0
98.072044	114.0
117.605896	11.0
123.079369	62.0
123.913658	22.0
137.05658	130.0
139.073654	117.0
152.217148	11.0
177.086823	88.0
217.122055	122.0
255.124176	61.0
268.086365	41.0
289.334198	11.0
295.152405	91.0
299.124054	34.0
359.223938	82.0
365.187164	80.0
385.86322	11.0
424.277893	73.0
443.311768	57.0
465.276978	34.0
467.264343	49.0
484.279572	54.0
485.303162	70.0
507.833862	11.0
593.633423	11.0
621.36438	11.0
656.600342	11.0
738.805603	11.0
751.892029	11.0
786.352417	11.0
800.651306	11.0
1100.849976	11.0
1294.111816	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226745
PEPMASS=439.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inogatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O
INCHI=InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)
INCHIAUX=CDPROXZBMHOBTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226745
SCANS=15262
42.034279	189.332886
55.05545	342.053802
56.050217	960.970154
58.028553	110.364418
58.065006	173.239136
60.055618	48.001747
74.059189	61.686497
75.091339	122.392769
83.084915	557.758118
84.080894	9513.201172
84.08989	187.912216
85.075783	105.71624
86.060013	1853.476074
86.070824	86.078239
88.038933	1120.497681
88.698997	14.408587
97.100616	259.086761
98.071495	154.036774
100.086571	1460.512817
102.055382	732.185425
112.075661	5577.018555
112.083595	88.230553
113.107391	90.138672
117.113251	1489.99707
127.098022	299.33017
138.128754	84.631889
140.070694	2121.309082
140.143707	80.036812
154.097015	93.419106
168.150269	247.60434
169.134064	680.648254
184.133133	1350.906006
184.14241	40.700092
186.156723	170.950272
194.129395	207.608231
211.155411	2583.457031
221.141342	56.599026
228.18161	9132.569336
228.199768	73.076469
238.167099	88.952965
248.16423	71.18811
256.172333	41.705467
278.194397	96.624588
294.233368	40.528618
295.200134	16.619762
297.181	103.306351
323.195343	96.312996
329.240814	65.767471
375.290375	21.945225
381.29953	120.837151
439.302734	1990.741821
439.323242	23.609806
440.316833	48.497078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226746
PEPMASS=298.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 20696 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21
INCHI=InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3
INCHIAUX=XJXVIMPVSQZEGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226746
SCANS=15263
42.034653	398.971741
44.049675	593.894409
57.057636	399.882751
70.065277	1188.968018
72.081001	7038.449219
72.089005	432.00235
127.053246	197.482224
151.05278	173.208313
152.062271	2133.671875
181.064941	43997.792969
181.079346	260.76767
181.463211	20.470867
182.5495	12.849034
209.060089	202.131592
210.064438	28.707514
298.142822	184.425507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226747
PEPMASS=381.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=188048-45-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC
INCHI=InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23)
INCHIAUX=RGHLFUKUTGFTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226747
SCANS=15264
55.054188	149.945282
65.038475	27.650116
81.068314	136.600266
91.053391	123.338303
97.011108	96.99115
109.011185	168.655151
122.058304	91.439735
123.0131	292.176636
134.004745	198.868759
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345.12735	3915.344971
346.119232	288.519287
363.137756	2378.689453
381.148895	358.502686
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226749
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226749
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318.093414	773.278625
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226750
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=PZMAHNDJABQWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226752
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226753
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SPECTRUMID=CCMSLIB00016226753
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226754
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44.979507	1258.000122
59.049393	3908.392822
63.022251	29.173418
65.040024	35.443272
67.053688	68.449791
68.013687	74.429108
68.998566	65.60495
69.033768	134.248901
73.01059	7926.280273
73.020752	125.378159
75.006737	137.209961
79.054588	233.905365
80.049301	119.814987
90.03334	333.141327
91.054359	239.770508
92.049835	112.163605
94.029053	79.424492
94.065048	69.500198
95.048584	95.34581
101.005402	449.537689
103.075249	713.564026
106.064796	779.196289
108.04406	123.542992
116.049698	124.347954
117.033379	67.593521
118.029938	114.363297
118.064835	70.633591
119.012581	252.306335
119.049316	215.006454
120.040291	73.675713
134.060608	528.520081
135.04451	44.14183
136.039642	5710.589844
136.04834	155.649841
137.035217	17.306963
138.036484	602.054077
140.032074	19.957819
144.046082	60.09058
150.054962	304.221069
152.999115	53.174664
162.037827	131.477112
162.054977	3245.101807
162.06427	64.294655
166.031448	182.12822
180.048828	42.302383
180.06665	57.169807
194.082336	64.81604
206.080627	378.327881
208.042786	4018.493408
208.058807	14.827507
209.039749	13.833071
222.058304	562.097046
234.057907	223.80658
236.036331	122.67762
238.108032	722.326477
238.123734	11.187066
239.089813	40.426075
254.04892	2509.901611
256.043427	71.66275
268.063049	412.021698
278.128906	11.325562
310.111206	2184.574707
312.102264	23.718819
356.117188	5874.938965
356.140045	68.303703
357.591827	12.809312
361.436188	26.727428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226755
PEPMASS=378.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SP-420 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1
INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)
INCHIAUX=YASYAEVZKXPYIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226755
SCANS=15272
117.012535	32.0
210.034851	91.0
261.074554	80.0
261.125336	29.0
300.117126	170.0
331.533234	11.0
378.088684	66.0
379.103271	128.0
390.921539	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226756
PEPMASS=429.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eltanexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
INCHI=InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)
INCHIAUX=JFBAVWVBLRIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226756
SCANS=15273
51.024071	104.888985
64.01825	402.243652
66.034058	175.311325
66.041809	61.394386
76.017174	20.422966
78.03511	370.781342
81.044411	172.366974
89.025894	57.585701
91.029327	926.367371
91.042244	57.900009
93.044815	2759.782227
93.053696	46.015968
94.029945	259.665497
103.028267	52.789337
104.037727	75.853073
105.04467	3327.077881
105.054482	14.170008
106.040672	212.948517
107.024559	16.807343
108.034149	72.088707
108.056541	150.582214
118.040192	1877.174194
118.048325	73.797058
119.024155	57.865089
119.046974	84.749626
120.055855	678.916992
120.064728	68.997124
121.039589	5868.100586
131.025726	36.033249
132.056076	20.507839
135.040939	49.816967
145.050385	148.09108
146.031219	60.629986
146.036026	352.099091
147.064789	30.689316
148.050766	2684.942871
157.050491	96.165962
161.058594	47.567604
162.055176	322.047882
187.01651	13.343055
189.062546	21.630699
220.017288	133.170029
262.039215	164.051788
282.044861	147.759598
311.018951	26.823059
366.076752	21.356415
384.065063	41.72781
385.051819	200.511932
385.058319	19.337431
386.083252	178.221268
389.076111	89.705612
392.056824	144.320786
407.087067	45.339092
409.067108	109.246376
409.082886	18889.699219
409.103577	117.677925
409.124023	14.449189
410.080566	18.942652
412.063263	415.38089
429.077423	34.20121
429.090668	2394.023438
430.083435	20.47459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226757
PEPMASS=398.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226757
SCANS=15274
40.587238	12.0
353.847961	92.0
354.100403	108.5746
354.108276	355.425415
367.315887	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226758
PEPMASS=376.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226758
SCANS=15275
43.018848	179.240768
75.02282	72.570457
91.054886	122.128098
95.029236	52.109577
101.038315	212.90361
103.054832	25.084068
107.029732	130.317047
109.044678	66.808197
110.039879	328.337463
121.044693	1337.621582
122.038864	50.11805
128.05014	465.378265
131.029312	35.665554
133.044754	3796.5979
134.040222	3704.429443
138.036819	38.974159
140.050217	1222.690796
148.01918	284.449585
148.055344	2151.811523
148.073776	49.619415
149.041138	288.846832
152.050827	182.712509
158.039825	2637.302002
159.039444	28.644781
160.055191	2736.633301
161.040543	88.307091
163.035843	71.150833
171.060638	356.975281
176.050293	387.923615
178.066315	119.826889
183.060287	69.129631
186.033524	47.598007
199.054855	113.009995
200.057358	44.238804
204.043991	117.882393
235.083557	101.029472
311.109955	32.103806
329.099945	56.133862
330.100372	69.090485
330.108887	237.952347
330.113434	16.132338
332.123016	596.901917
333.133942	83.973274
348.117279	362.070251
348.125244	76.50164
349.113342	17.965326
376.100464	92.435776
376.114868	38988.484375
376.136688	321.351685
376.255493	39.473854
376.279083	27.844683
376.916046	19.694908
377.414062	19.541653
377.502014	23.22555
377.828064	32.482903
377.953217	41.773094
377.998474	32.76532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226759
PEPMASS=493.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C24H23F3N2O4S/c1-14-11-18(7-10-20(14)32-13-22(30)31-4)15(2)29-33-12-21-16(3)28-23(34-21)17-5-8-19(9-6-17)24(25,26)27/h5-11H,12-13H2,1-4H3
INCHIAUX=MSYADIMOBGLZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226759
SCANS=15276
42.034771	83.0
44.979591	282.0
44.983803	59.0
46.974144	104.0
47.002136	100.0
58.995342	111.0
69.032974	90.0
70.994995	887.0
71.091637	97.0
72.952324	57.0
73.01152	1563.0
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80.480354	79.0
81.029388	125.0
85.010117	508.0
86.67498	26.0
91.051674	206.0
93.070129	276.0
101.083069	68.0
105.49955	126.0
109.06694	117.0
109.101395	105.0
111.044113	116.0
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120.081673	91.0
121.020088	28.0
121.063293	141.0
121.087486	187.0
121.291504	30.0
123.081413	128.0
123.119751	125.0
126.285439	127.0
127.010117	104.0
128.01712	224.0
133.065109	93.0
134.095184	242.0
135.069138	114.0
147.027924	202.0
147.116211	96.0
148.072952	162.0
149.015869	25.0
149.083542	821.0
150.345566	44.0
163.063599	116.0
163.1017	93.0
165.125809	83.0
172.037796	580.0
174.034256	91.0
176.049866	95.0
179.141281	91.0
180.075836	62.0
182.826172	34.0
183.042847	80.0
188.053528	503.0
204.047897	258.0
206.081879	244.0
210.080368	92.0
215.012451	73.0
221.10968	116.0
222.113739	1163.0
224.069183	157.0
237.098679	143.0
238.137863	75.0
242.566971	74.0
244.041946	789.0
255.860443	69.0
256.039764	2745.0
257.029968	63.0
257.038605	172.540878
257.048187	9160.458984
257.080322	98.0
257.314575	58.0
257.796021	30.0
258.021912	170.0
258.217316	29.0
259.139343	48.0
259.430176	27.0
262.411102	56.0
269.279083	86.0
271.800385	25.0
272.007568	92.0
272.035645	9993.892578
272.061707	42.0
272.22522	29.0
272.860474	77.0
273.589966	68.0
273.610748	48.0
273.938202	23.0
274.029633	370.0
274.052032	834.901245
274.338654	60.0
274.562439	25.0
274.689972	55.0
274.702972	55.0
275.114441	77.0
277.922028	30.0
281.209839	104.0
317.251587	97.0
319.962494	37.0
320.156372	101.0
340.136078	72.0
407.381805	92.0
429.314362	85.0
433.113922	76.0
460.19989	71.0
487.365051	28.0
487.57312	91.0
488.367615	74.0
491.371033	90.0
493.133698	1228.388672
494.488434	47.0
497.69278	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226760
PEPMASS=298.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 20696 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21
INCHI=InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3
INCHIAUX=XJXVIMPVSQZEGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226760
SCANS=15277
42.034203	514.284912
44.049469	892.447998
44.058414	32.867344
56.049686	358.63916
57.057682	742.063721
70.065002	1731.529785
72.080612	9755.99707
72.087708	282.532745
73.592278	19.460928
90.091667	75.334785
151.04834	64.925652
151.054413	377.909882
152.061676	3330.612305
152.07103	92.29203
180.059189	80.812515
181.041351	94.492661
181.064682	51028.703125
181.079102	335.506226
181.089783	23.632387
181.454971	16.325762
181.690094	11.033707
181.705795	22.010189
181.824341	37.549252
181.851898	23.292187
181.931335	36.708984
181.974731	26.605299
182.088089	19.979074
182.101364	36.963409
182.265137	23.396101
209.060059	240.276871
253.084656	72.189537
298.14505	340.439087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226761
PEPMASS=429.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eltanexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
INCHI=InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)
INCHIAUX=JFBAVWVBLRIWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226761
SCANS=15278
51.022751	53.014343
51.025734	66.111938
64.018242	404.264771
66.0336	351.482513
76.017906	101.730423
78.03273	163.453568
81.043488	98.27243
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103.028893	215.209152
105.044907	3600.397461
105.055557	14.476422
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107.061493	29.539572
108.034454	24.7523
117.032143	47.073811
117.044991	65.280998
118.015526	48.046478
118.039871	2414.854248
119.023354	207.079681
119.02948	50.42197
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120.055428	1262.459106
121.039482	7407.439453
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130.03894	149.379044
131.02475	119.517059
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133.062012	74.774078
134.046585	110.598984
134.058929	70.496071
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144.03096	47.824699
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161.058746	252.124207
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262.037384	51.518295
282.042603	138.752777
292.046417	36.147312
317.043457	21.500767
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334.064636	58.29726
341.076721	24.851244
362.066132	37.258476
365.064026	60.126495
366.076599	88.322556
367.079041	56.290237
382.073669	87.72245
385.048157	249.383026
385.065552	18.854069
386.085602	200.298248
389.076752	198.332962
389.086517	80.646797
392.058807	19.110737
407.088593	78.96846
409.036621	67.445343
409.063812	166.412827
409.082916	23389.367188
409.107025	153.28569
409.114655	17.664923
409.205902	25.950991
409.254852	12.532702
409.27771	18.952177
410.360596	18.159575
410.614227	26.008791
412.059479	156.718979
412.064697	54.615421
412.070007	61.920387
427.091034	20.312099
429.089142	2968.930908
429.117126	14.459892
430.095825	108.089104
662.405945	31.049408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226762
PEPMASS=538.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL196666 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(N2CC(C)NC(C)C2)cc2c(c1)CCN2C(=O)c1ccc(-c2c(C)cc(-c3noc(C)n3)cc2)cc1
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226762
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SCANS=15279
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133.052353	168.449112
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207.091629	2998.707764
208.087143	116.079735
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213.141891	38.24651
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227.115463	139.824249
227.124084	62.689465
229.127197	78.756645
229.135681	253.875015
231.112106	70.579063
234.077469	97.377335
235.087051	4619.345703
235.105484	46.700062
236.071869	154.144867
275.083832	80.728867
277.097168	8284.932617
277.111603	217.421173
277.124268	50.542034
395.147797	195.033691
397.171814	47.949345
410.167694	40.878101
425.156525	93.214661
425.176239	42.020718
426.177277	112.398407
437.158173	101.398079
437.196594	750.523621
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439.209015	285.576202
440.182037	147.946915
449.199432	104.315086
450.201385	276.939636
451.178406	135.28331
453.191376	790.27533
454.185028	34.974197
454.199829	57.329662
454.242828	52.493114
463.214508	99.898781
466.201416	189.75058
479.208099	116.478683
481.224152	4324.263184
482.215546	57.456429
495.240021	91.377144
521.239624	54.847282
521.254822	111.826813
536.266113	45.949841
538.280884	4123.459473
539.259521	54.62159
539.306396	96.830498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226763
PEPMASS=318.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVE3085 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1Cc2ccccc2C1)c1cc2c(cc1)OC(F)(F)O2
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INCHIAUX=OKCJNSDIVCXYAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226763
SCANS=15280
39.023617	117.941322
44.013527	1726.543091
65.038643	816.151001
77.039169	122.490646
90.033539	29.347464
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91.05407	10064.71875
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115.053963	24202.755859
115.065834	179.019516
116.075714	108.972633
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117.025024	107.529419
117.069939	62858.773438
117.08252	626.828613
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119.011726	381.859528
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139.01886	3943.689697
139.026871	114.153076
157.008194	274.455933
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185.004547	6723.366699
185.01622	561.716248
185.024597	102.924461
202.030472	6017.882324
318.093079	679.746399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226764
PEPMASS=439.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inogatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O
INCHI=InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)
INCHIAUX=CDPROXZBMHOBTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226764
SCANS=15281
42.034424	71.031143
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100.093277	63.511822
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184.133194	1243.105347
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186.160812	166.449341
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256.180328	106.642097
294.227661	189.303879
324.200745	53.811451
363.286377	58.73885
381.304718	82.930305
421.29599	40.367691
439.302429	1999.303589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226765
PEPMASS=461.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inogatran [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O
INCHI=InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)
INCHIAUX=CDPROXZBMHOBTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226765
SCANS=15282
139.094757	205.977646
250.164139	1416.616821
461.263916	100.245804
461.284119	479.94043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226766
PEPMASS=396.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226766
SCANS=15283
351.195679	102.802086
351.206268	145.964401
397.268738	38.125771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226767
PEPMASS=374.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Transcainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(NC(=O)C2(N(C)C)CCN(C3CCCCC3O)CC2)c(C)ccc1
INCHI=InChI=1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)
INCHIAUX=MFKCGXDCHAFQQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226767
SCANS=15284
39.022789	76.006271
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186.091339	1137.740601
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204.122284	85.873985
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225.195908	2628.141602
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231.149612	100.531723
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299.213257	75.562454
311.213531	153.105667
327.207611	77.446785
329.222748	5351.565918
330.219086	89.565102
374.281219	763.02533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226768
PEPMASS=294.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quifenadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
INCHI=InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2
INCHIAUX=PZMAHNDJABQWGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226768
SCANS=15285
39.02282	104.950485
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51.02306	53.083126
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167.085266	1924.284424
168.092316	40.431953
172.11084	45.49712
181.098373	157.62471
183.080383	1563.421509
184.076599	38.40517
193.102661	37.070457
205.10408	45.085083
264.173309	667.667053
276.17569	242.005951
294.105591	12.197453
294.170319	69.207336
294.184784	29493.599609
294.206573	163.727432
294.396393	37.660217
295.177673	192.83371
295.201965	23.402437
295.534058	21.566269
295.931885	17.399323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226769
PEPMASS=528.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bamirastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C(=O)O)c1cn2nc(NCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)ccc2n1
INCHI=InChI=1S/C31H37N5O3/c1-31(2,30(37)38)26-22-36-28(33-26)15-14-27(34-36)32-18-9-19-35-20-16-25(17-21-35)39-29(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,25,29H,9,16-21H2,1-2H3,(H,32,34)(H,37,38)
INCHIAUX=WTBRUSNNZKWTMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226769
SCANS=15286
98.09742	42.593498
140.10701	22.196508
152.062683	274.846497
165.069534	67.044319
167.085403	3388.612305
167.890808	31.671061
168.082596	75.475883
187.10051	40.632923
217.145065	40.377445
298.197968	14.085585
482.291687	92.290009
528.297852	26.234959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226770
PEPMASS=356.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SP-420 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCCOc1cc(O)c(C2=NC(C)(C(=O)O)CS2)cc1
INCHI=InChI=1S/C16H21NO6S/c1-16(15(19)20)10-24-14(17-16)12-4-3-11(9-13(12)18)23-8-7-22-6-5-21-2/h3-4,9,18H,5-8,10H2,1-2H3,(H,19,20)
INCHIAUX=YASYAEVZKXPYIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226770
SCANS=15287
43.01712	55.698296
44.979618	1360.451538
46.995647	60.874496
57.986557	114.28318
59.049206	3866.998779
59.054604	66.009888
68.997757	45.805031
73.010513	7948.439453
73.020767	64.656822
75.005997	104.95504
77.037964	168.313919
79.054352	665.671753
80.049454	400.729004
89.039093	50.636688
90.03302	139.517715
91.05394	29.803095
91.060715	20.073261
92.049965	120.803162
92.057129	86.34063
93.034065	79.01252
94.994583	60.369862
101.005455	596.065125
103.075653	750.579346
106.065102	491.824036
108.044731	133.457108
116.047707	140.96669
118.028664	15.76671
119.013939	174.356796
119.049065	290.342316
120.043808	80.377144
134.060562	350.096588
135.043243	29.029448
136.039276	5058.382812
136.049286	50.067646
138.036804	422.66272
150.055069	330.510315
160.038864	62.782127
162.05484	2394.347656
166.029587	50.968864
180.066132	143.245239
206.078323	98.127243
206.080307	82.230522
208.042908	3544.091553
222.052094	10.3026
222.057907	418.337067
234.05896	201.578156
236.03804	93.571205
238.107666	634.509949
252.071243	47.562336
254.048279	2544.025146
256.042755	141.809692
268.065735	212.386169
278.086426	58.270275
310.110962	1865.775024
324.087952	93.915588
356.116608	5003.76709
356.141418	44.236633
357.101257	88.380989
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226771
PEPMASS=381.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=188048-45-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)O)nc(-c2csc(CCCCCC(C)O)n2)c1OC
INCHI=InChI=1S/C18H24N2O5S/c1-11(21)7-5-4-6-8-15-19-13(10-26-15)16-17(25-3)14(24-2)9-12(20-16)18(22)23/h9-11,21H,4-8H2,1-3H3,(H,22,23)
INCHIAUX=RGHLFUKUTGFTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226771
SCANS=15288
69.070328	38.653946
77.038857	93.566376
79.054291	28.467211
81.069786	173.792038
82.03199	72.512123
93.056267	56.826729
95.049202	63.851547
96.003181	97.125763
97.100883	33.270676
122.004944	81.0271
123.013412	349.34668
134.006577	269.477478
136.020996	137.776642
148.03949	40.374268
151.007401	192.612854
163.061829	45.545872
165.048035	62.598698
166.028091	38.807743
176.003723	42.514999
176.038498	52.191597
179.003006	109.175415
181.022903	60.191174
194.026855	19.28894
196.044571	78.071487
204.036224	80.364937
207.023148	44.741856
220.032242	86.209747
222.04454	277.151825
226.017532	42.647888
233.037155	118.474876
236.061737	799.194946
249.066696	90.814987
259.089874	163.138657
261.066833	11.678369
261.071716	39.540813
262.040039	51.264042
264.055847	112.258484
271.143372	44.667149
274.077148	106.794945
280.051392	75.469055
287.081909	15.946094
289.098633	71.198212
300.088196	41.10881
301.102783	116.932053
302.107086	147.89975
304.127197	141.692123
317.130951	1826.5448
317.143066	62.726826
319.148071	1087.201172
319.15744	19.058084
321.141083	63.564484
330.102936	145.631393
335.140106	88.279388
337.159515	31.779814
345.12619	3486.121338
345.155365	78.684082
346.133942	141.57254
363.137329	2594.819824
381.146912	354.407257
381.153412	92.337425
381.160034	19.435652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226772
PEPMASS=376.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226772
SCANS=15289
39.023617	81.455574
55.017986	134.757401
77.038956	223.121094
91.054268	55.622131
95.02787	137.454758
101.039024	109.778778
107.028305	257.808777
109.045258	126.270172
110.039032	237.358261
113.040306	80.270554
121.044724	2075.07959
122.04129	133.410294
123.021828	80.164261
128.049088	742.090149
133.044952	3637.860352
133.057465	36.281132
134.040466	4369.092285
140.049652	1507.899292
148.018982	215.586227
148.055588	2114.781982
148.062347	90.842377
148.07431	44.327324
149.040024	311.994965
152.049149	67.4179
158.039963	3152.665527
159.047073	148.518707
160.055161	2996.043701
161.039032	289.754395
161.049759	70.732491
165.069534	71.864891
170.0504	95.138481
171.060501	258.319214
176.051849	183.604034
178.068558	226.68129
186.032181	67.257935
199.056259	282.016937
204.046249	202.842041
209.071884	20.807739
235.0784	196.610275
312.117126	62.985416
329.098999	296.854401
330.116302	91.588257
332.124939	652.871033
332.136047	83.604073
348.122681	272.287445
356.106964	55.520893
358.102539	70.92012
375.178284	39.167267
376.07016	18.395582
376.114594	44350.742188
376.137177	378.624695
376.194244	12.516152
377.156036	11.030841
377.402344	27.46558
377.447052	37.560795
377.478394	13.27668
377.557953	18.946106
377.57428	22.66119
377.600677	34.782295
377.82962	17.842321
377.902893	25.032288
378.20871	25.51639
378.279327	13.746309
378.528259	28.927237
378.598297	28.994118
378.917236	16.941668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226774
PEPMASS=493.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162805 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)COc1c(C)cc(C(C)=NOCc2c(C)nc(-c3ccc(C(F)(F)F)cc3)s2)cc1
INCHI=InChI=1S/C24H23F3N2O4S/c1-14-11-18(7-10-20(14)32-13-22(30)31-4)15(2)29-33-12-21-16(3)28-23(34-21)17-5-8-19(9-6-17)24(25,26)27/h5-11H,12-13H2,1-4H3
INCHIAUX=MSYADIMOBGLZQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226774
SCANS=15291
42.033722	142.0
46.184124	28.0
58.996544	110.0
69.486542	71.0
70.995247	421.0
72.56517	62.0
73.011276	210.0
73.670448	13.0
85.011436	172.0
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101.057907	47.0
106.061821	60.0
107.579575	52.0
109.10154	100.0
118.174255	25.0
119.048332	128.0
120.880371	59.0
121.06411	363.812683
121.070107	204.187332
121.088272	247.0
123.078125	125.0
128.014145	104.0
145.02652	101.0
149.084778	608.988647
149.131165	117.0
162.088577	30.0
171.028732	89.0
172.038727	88.0
172.049026	126.0
178.087784	72.0
188.754074	55.0
189.05661	298.0
190.087784	81.0
204.053177	54.0
205.759583	29.0
206.081879	60.0
220.097488	89.0
222.110992	724.0
222.119247	131.0
231.870987	25.0
237.099457	156.0
246.048218	79.0
256.039856	2624.599609
256.054169	83.0
256.979858	14.0
257.025177	92.0
257.047821	5733.0
257.061859	222.307693
257.337494	13.0
258.020752	87.0
258.038483	215.301865
259.228088	28.0
259.336823	11.0
260.679077	29.0
262.419006	11.0
264.300018	44.0
272.024475	165.429688
272.035095	5015.255859
272.06485	32.0
272.808838	31.0
272.954132	11.0
273.501923	24.0
273.631805	24.0
273.686371	21.0
274.026855	106.0
274.052216	198.862274
274.593933	13.0
274.981842	13.0
278.181549	92.0
319.182312	66.0
390.109406	124.0
401.224243	102.0
457.367981	26.0
465.559723	81.0
491.371674	109.0
493.137115	1193.438965
494.572906	13.0
495.201843	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226775
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226775
SCANS=15292
43.029148	311.947052
44.049351	344.748352
46.065609	2353.461182
58.065369	3374.290527
65.037849	223.900085
86.060379	6219.118164
89.037842	141.633362
90.034378	239.046402
92.049828	3160.341309
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104.07048	25424.998047
117.045052	242.849976
118.052254	1662.275146
120.022202	42.230572
120.04435	49048.152344
120.802216	25.293198
120.850403	30.497295
134.038971	104.444916
135.07901	4206.003418
135.093048	165.376312
145.039536	9273.751953
145.052048	343.467163
162.066132	28698.007812
296.10321	22505.654297
296.88913	15.570738
354.109955	346.90976
399.167084	1716.554321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226776
PEPMASS=308.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolnaftate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226776
SCANS=15293
43.017815	51.040569
44.979649	976.004578
51.022614	94.914574
57.070171	45.063164
65.038658	3360.328857
67.053856	99.474876
77.038696	1177.754517
79.043488	67.664185
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91.020149	107.626015
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91.065613	249.701843
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91.594193	17.765682
92.06205	512.521423
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95.048943	152.065933
97.009491	102.932274
103.053696	146.215607
104.049103	230.097809
105.069061	100.657692
106.077385	275.117584
107.048355	650.552246
108.078339	140.817719
108.086052	132.471359
109.063866	564.201721
111.025627	169.027481
115.053383	411.029083
117.055717	118.719505
118.063911	355.997101
119.06076	900.622131
120.08062	19025.949219
120.089828	247.60379
120.097267	89.373558
121.009453	94.752419
123.026352	5031.258301
128.063202	153.026337
130.063812	80.42189
132.919037	39.716621
133.052475	982.819336
136.023651	159.401169
148.075775	7256.755371
148.092041	18.756226
149.029144	4131.445801
152.051651	298.01297
156.058594	45.030312
159.02739	276.421082
164.052948	8063.259766
166.048111	210.67276
180.048203	390.710266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226777
PEPMASS=550.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caloxetic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
INCHI=InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
INCHIAUX=AQOXEJNYXXLRQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226777
SCANS=15294
44.262836	11.0
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107.047684	298.0
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114.943665	11.0
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154.010925	78.0
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316.116028	300.0
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417.167236	93.0
446.192993	83.0
460.582794	11.0
476.197815	47.0
492.184631	63.0
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506.213776	88.0
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533.955872	11.0
550.201538	1524.627075
550.83252	20.0
552.293152	87.0
554.554382	44.0
584.651733	11.0
587.983154	11.0
863.117004	11.0
973.917297	11.0
1072.004883	11.0
1178.07312	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226778
PEPMASS=528.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caloxetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
INCHI=InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
INCHIAUX=AQOXEJNYXXLRQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226778
SCANS=15295
42.034271	529.67572
56.049385	641.443298
60.044464	1612.750244
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74.060112	1727.842651
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107.800133	32.905457
107.913002	74.42408
108.074623	47.266579
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121.065598	173.03447
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135.041306	36.136646
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140.07193	135.323914
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146.04483	4801.429688
149.0961	102.206696
160.060577	13125.369141
160.075516	44.478729
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161.096756	865.871155
172.060349	480.682678
177.090225	139.866241
178.103943	43.310284
188.07959	269.457733
203.102554	158.009506
216.138336	53.617542
225.109528	52.942009
234.146576	197.640839
238.142517	124.422279
247.093643	681.589355
248.128052	108.793785
262.143585	2112.568359
266.137177	463.656219
294.133423	959.738831
336.167877	224.806488
367.185852	259.412445
395.181763	1493.902344
482.219818	60.9711
528.208374	37.546513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226779
PEPMASS=295.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alosetron [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
INCHIAUX=JSWZEAMFRNKZNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226779
SCANS=15296
23.405296	59.245209
38.01535	179.874985
39.023247	741.989929
41.038692	1509.745972
42.034008	3713.16748
54.033943	9354.06543
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56.049683	295.618805
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78.041504	10.705008
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158.068207	77.336266
158.083511	1476.594238
158.096344	30956.328125
158.110641	428.881195
158.906937	25.582317
158.949249	16.385963
159.113937	82.477577
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159.234879	14.234455
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160.10434	11.824636
168.066498	91.970421
168.070679	99.995377
168.081284	350.711334
170.08316	309.154602
171.091003	246.661087
172.075531	6043.588379
172.086243	106.821777
172.099899	1546.964844
173.107468	8333.641602
174.092422	117.855896
183.091583	1822.689209
184.075211	796.006287
185.111496	269.139893
198.080856	87.431274
201.048874	21.529057
201.081268	123.926437
201.102356	54823.917969
201.118546	496.671509
201.51416	44.287117
201.952866	10.705008
202.284683	22.015699
202.309875	17.894955
202.370117	12.657084
202.794769	29.667347
203.102188	34.233334
203.131805	56.655006
213.102264	2328.86499
213.121399	43.405323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226780
PEPMASS=580.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEP-37440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl
INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)
INCHIAUX=BCSHRERPHLTPEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226780
SCANS=15297
45.267418	11.0
61.353706	11.0
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142.142822	11.0
170.066132	11.0
174.75975	11.0
244.539368	11.0
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709.592285	11.0
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772.950134	11.0
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886.547974	11.0
887.895325	11.0
1046.366089	20.0
1181.374512	11.0
1292.303955	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226781
PEPMASS=457.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=capeserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2
INCHI=InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2
INCHIAUX=MDBNTXARNGRHEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226781
SCANS=15298
39.023197	117.549057
41.038017	202.598892
42.033566	146.057571
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82.064964	809.421082
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83.07431	130.283157
84.05764	37.518356
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91.054482	745.858276
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97.076515	76.328346
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103.05365	1438.981201
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187.423706	21.73752
188.143051	2271.049072
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201.138367	555.203369
203.15416	5907.239258
211.025513	68.411461
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213.043259	42.138184
214.03067	26.474754
225.042221	65.201561
228.052734	854.53772
266.068878	185.190582
268.062317	81.659706
280.084473	678.126892
292.082397	97.89946
415.170685	53.920303
457.164032	1261.327759
459.159149	126.670715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226782
PEPMASS=445.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226782
SCANS=15299
67.385391	11.0
79.057693	57.0
114.398743	11.0
154.895142	11.0
175.641205	11.0
210.63327	11.0
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402.135529	56.0
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950.822998	11.0
1161.356812	11.0
1220.276611	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226783
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226783
SCANS=15300
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241.076401	933.610596
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333.11731	29.018814
341.17572	907.473999
348.116394	32.277351
350.140381	91.841187
362.141815	723.91626
377.151855	473.481079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226784
PEPMASS=413.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122024-96-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1
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INCHIAUX=FVGKAJGOHWOXLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226784
SCANS=15301
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192.047653	47804.144531
192.06366	222.221832
192.08223	16.62406
192.451492	17.641899
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194.043884	1321.217285
205.055344	5501.739746
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234.055527	56.199409
248.073929	956.015686
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308.096985	127.467239
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310.104492	95.272263
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326.12149	1253.137451
353.168945	318.573944
368.131592	4331.295898
368.148895	104.148651
371.178009	86.031898
413.191132	516.248474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226785
PEPMASS=531.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1
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INCHIAUX=DUPWHXBITIZIKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226785
SCANS=15302
79.055168	51.947918
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290.122131	100.420525
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291.462463	15.014079
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308.113159	435.361908
513.172424	46.535946
531.166626	320.697144
531.185669	7619.298828
532.219788	37.786366
532.270813	26.309999
533.66333	11.720219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226787
PEPMASS=473.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivenprost [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCc1cccc(CC(O)C=CC2C(O)CC(=O)C2CCSCCCC(=O)OC)c1
INCHI=InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3
INCHIAUX=FBQUXLIJKPWCAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226787
SCANS=15304
85.028221	29.984516
191.067291	79.225983
338.117859	30.980921
473.062866	18.92124
473.152313	37.776466
473.19574	8421.195312
473.219116	168.863464
475.12381	30.799061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226788
PEPMASS=428.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1
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INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226788
SCANS=15305
44.312321	45.573574
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176.118164	30530.392578
176.13327	176.411407
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180.080566	75.632935
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180.116531	46.15667
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235.112686	89.492119
253.109879	77.522804
253.121796	8908.310547
253.14183	69.335732
253.152328	65.844864
428.233307	1118.867188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226789
PEPMASS=323.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clostebol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3
INCHIAUX=KCZCIYZKSLLNNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226789
SCANS=15306
43.017979	201.809784
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269.189209	316.810699
287.157013	90.893013
305.167542	469.087952
323.176544	112.240799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226790
PEPMASS=460.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AM-461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SDHFXINHZHARIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226790
SCANS=15307
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226791
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1152782-19-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
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INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226791
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375.131622	378.186829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226792
PEPMASS=413.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122024-96-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1
INCHI=InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3
INCHIAUX=FVGKAJGOHWOXLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226792
SCANS=15309
40.568268	91.0
44.979958	558.0
51.225655	120.0
57.056553	166.0
57.580482	44.0
58.065369	368.0
60.489746	140.0
69.658188	87.0
70.068291	240.0
72.080551	2033.539429
77.039047	279.043488
79.052437	266.0
84.689148	108.0
87.791336	102.0
91.054268	89.0
93.070259	941.729675
93.074478	120.270325
105.068176	250.0
105.070694	292.0
108.075272	84.0
115.052345	190.0
117.057358	488.0
119.072189	128.0
120.083771	127.0
121.0644	1717.829224
123.026169	4657.0
123.036163	127.0
124.763405	51.0
125.02317	21.0
126.806702	11.0
126.909302	11.0
131.071747	192.0
131.086899	149.0
132.080383	408.0
133.155762	11.0
134.101669	59.0
135.061874	71.0
138.036865	38.0
143.082855	103.0
144.081696	289.0
149.028076	173.0
151.806976	81.0
156.045059	28.0
162.036407	68.0
162.128387	101.0
164.015686	86.0
164.052505	8610.614258
164.067566	346.755463
164.174622	22.0
164.887787	25.0
165.499451	13.0
165.731888	56.0
166.000916	11.0
170.359604	29.0
175.021957	85.0
176.052002	165.0
178.033508	175.0
178.058258	93.0
187.048782	101.0
188.132965	15.0
190.031311	76.0
191.039413	114.0
192.047806	16100.0
192.063309	202.0
192.113312	13.0
193.190216	20.0
193.41951	42.0
193.498154	34.0
193.854431	12.0
194.040344	52.0
194.45845	51.0
194.695053	11.0
194.738892	35.0
205.055588	2315.717285
206.065781	142.0
219.096542	91.0
223.129822	87.0
248.07486	168.0
251.069656	54.0
298.118011	67.0
308.109161	2925.98291
309.168823	90.0
326.120422	214.0
350.123566	57.0
353.167542	271.0
368.131989	1134.914185
413.190979	68.0
555.469971	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226793
PEPMASS=531.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1
INCHI=InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
INCHIAUX=DUPWHXBITIZIKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226793
SCANS=15310
89.039276	189.0
133.063354	116.0
262.108551	390.0
290.102753	1084.710693
290.121033	75.0
292.351044	14.0
446.990875	98.0
498.597229	121.0
531.188782	137.101791
531.217285	87.0
627.889526	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226794
PEPMASS=428.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1
INCHI=InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)
INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226794
SCANS=15311
79.054512	69.587296
91.054085	517.194458
103.053825	111.619041
105.033089	481.706329
128.062836	121.023811
141.070435	116.261902
148.086517	117.126984
161.093948	523.1745
165.06958	6256.260742
176.090515	28.428568
176.118484	20368.378906
176.129562	125.206345
177.32341	40.293648
178.07782	1400.364746
178.086594	84.119041
179.085342	13099.635742
179.099289	369.103973
180.03476	49.0
180.046631	56.571419
180.093048	29051.931641
180.110062	271.658722
180.625381	46.0
181.176666	22.841269
181.522446	23.936508
181.9841	18.714283
192.093063	1026.695312
207.116837	7559.742188
207.132935	164.111099
236.115967	66.587296
253.122208	5518.212891
428.233826	553.714233
429.221985	111.984131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226795
PEPMASS=308.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolnaftate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226795
SCANS=15312
44.979698	1484.671509
65.038422	4113.429688
65.046799	80.574684
79.0541	2234.446289
91.054367	36829.089844
93.079453	31.72686
104.048859	339.679413
111.025963	114.114098
120.080772	28486.140625
123.026062	6895.956543
133.052216	861.777405
148.075867	11781.635742
149.029648	4045.859131
164.052536	11527.676758
165.02449	643.110352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226797
PEPMASS=399.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226797
SCANS=15314
42.033794	136.274017
43.018211	85.854599
43.02943	229.528793
44.0495	480.874329
46.065411	1700.806763
58.065422	1972.47168
65.0382	311.916138
86.059898	3790.138916
89.03891	170.881775
90.033554	315.831512
91.054276	89.673477
92.049622	2611.597656
92.064667	50.173702
104.025963	139.300964
104.07048	16325.952148
104.081894	118.800743
117.044228	383.825317
118.052261	1226.891724
120.044243	31857.109375
120.057213	211.379486
120.650253	23.465107
120.760689	38.459141
121.015816	31.318226
121.110008	22.86186
121.137093	16.000732
135.078827	4056.443848
145.039551	6863.480469
145.050079	356.60202
162.066299	20722.945312
162.074387	74.985634
162.08255	128.888992
162.821228	30.302303
163.062485	73.98539
163.084366	65.643761
163.353592	34.954659
164.041336	16.55644
254.079407	336.21579
279.077362	67.308205
296.08905	54.200413
296.102997	16215.602539
296.124146	194.97467
354.1073	164.148041
399.166595	792.051819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226800
PEPMASS=580.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEP-37440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl
INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)
INCHIAUX=BCSHRERPHLTPEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226800
SCANS=15317
131.122223	41.890266
157.063553	55.601135
353.139526	569.866394
384.152191	176.168884
384.164062	24.367477
404.103363	35.633282
406.103119	52.832222
418.143463	29.408237
419.094666	29.080381
419.127472	6162.246094
419.152283	14.339602
450.169495	3337.35376
450.196045	56.553997
451.883759	11.345446
452.147003	44.10743
453.169098	127.470848
580.275879	78.598961
581.28894	51.823029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226801
PEPMASS=602.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEP-37440 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl
INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)
INCHIAUX=BCSHRERPHLTPEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226801
SCANS=15318
472.144958	32.87265
472.151917	41.515514
602.262756	851.955139
604.314636	16.945395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226802
PEPMASS=457.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=capeserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2
INCHI=InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2
INCHIAUX=MDBNTXARNGRHEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226802
SCANS=15319
39.022713	162.5215
41.038986	172.884583
43.054878	237.827835
51.023178	40.908806
51.251095	33.734413
54.034046	52.897572
55.054592	70.744034
56.050167	113.939819
57.055378	61.907578
58.065487	131.998367
68.049049	243.815811
70.065155	2063.519043
71.060249	206.601547
77.038574	525.45575
79.053963	1415.445068
82.064987	471.492035
83.06031	4860.880859
84.080734	320.916168
91.054108	301.224243
94.064972	232.7285
95.049179	87.767357
97.076477	36.324215
103.054123	539.246277
105.006355	68.747658
105.025047	10.448851
105.069969	48870.855469
105.082367	504.904297
105.090607	57.682877
105.368195	38.680241
105.957916	11.548091
106.222343	28.275587
106.66935	16.926361
111.091965	188.7043
115.053123	128.306534
117.07016	489.716034
117.078339	48.134708
129.069168	119.042656
131.084595	277.824371
131.089249	32.591183
134.095947	1413.326538
143.072754	81.939606
144.080688	160.381729
146.09552	312.448334
148.112717	268.542419
158.096664	696.893921
160.112579	1428.035522
172.112427	36.108475
175.092606	36.014153
175.122787	13942.956055
175.139282	113.99826
176.131012	41.394928
184.115417	31.243568
186.031448	87.117599
186.127823	16125.599609
186.142792	41.577965
188.143402	1098.398438
201.137756	569.254761
203.154251	3730.266602
204.168365	47.549549
211.028381	151.475723
212.035278	166.555115
213.041794	78.373009
228.052887	542.780701
252.053635	49.674232
266.068787	133.224686
280.085785	442.923157
457.164276	443.158234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226803
PEPMASS=405.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226803
SCANS=15320
55.054325	37.739948
121.102531	69.246651
180.081985	180.940018
190.066406	38.319241
207.092072	58.848755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226804
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226804
SCANS=15321
26.608238	11.0
44.050163	94.0
60.985477	153.0
61.779152	58.0
63.597145	35.0
77.040573	92.0
79.053833	93.0
80.047012	106.0
80.051231	180.0
83.086662	194.0
91.052773	113.0
97.07029	92.0
102.008972	87.0
104.873001	97.0
108.078537	117.0
129.021759	185.0
140.049393	152.0
151.055145	22.0
151.064804	13.0
153.069672	329.0
156.029358	115.0
158.028976	71.0
163.053619	55.0
164.053909	128.0
165.072571	152.0
168.067307	114.0
171.071686	166.0
177.070435	97.0
178.07782	430.0
179.076172	106.0
180.081635	1084.810791
190.065765	950.0
192.080673	1189.122925
192.937073	27.0
201.08223	100.0
204.079941	90.0
206.085846	176.0
207.09079	2791.949951
208.199768	47.0
223.087601	118.0
226.060257	11.0
235.094803	235.0
257.098053	115.0
283.098907	90.0
341.17691	82.0
363.155853	78.0
634.661133	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226805
PEPMASS=323.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clostebol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3
INCHIAUX=KCZCIYZKSLLNNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226805
SCANS=15322
67.054764	613.16864
77.038055	779.889587
79.054596	753.802917
81.069954	445.850128
91.053795	363.223541
95.08432	341.541138
103.029419	195.918594
105.069023	338.296326
107.086456	511.287994
117.009537	99.210297
119.086258	460.730164
121.063469	114.600685
121.100883	193.79834
131.026276	1493.523438
143.025391	3709.750732
145.022568	374.867401
145.101212	306.111908
147.119278	110.660812
157.041321	699.749023
169.102814	101.055809
287.157013	163.437866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226806
PEPMASS=460.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AM-461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1
INCHI=InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)
INCHIAUX=SDHFXINHZHARIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226806
SCANS=15323
26.380262	100.0
31.903769	188.0
36.003742	97.0
36.930355	147.0
39.024673	111.0
41.004593	167.0
41.038761	482.0
49.301613	104.0
50.435108	168.0
54.034046	144.0
56.999168	122.0
57.002728	97.0
57.069897	10181.0
57.076271	100.0
57.07983	130.0
57.175987	12.0
57.293617	56.0
57.332855	57.0
57.516144	16.0
57.691372	31.0
58.102474	57.0
58.235435	53.0
58.823006	20.0
59.046062	11.0
80.01329	61.0
82.032066	94.0
91.052773	54.0
91.87439	13.0
105.069313	96.0
107.066948	132.0
122.060295	1594.0
122.074654	109.0
134.059845	95.0
165.052139	151.0
166.282303	24.0
171.137436	84.0
180.078003	98.0
192.08284	69.0
196.073746	87.0
204.129929	114.980087
204.137909	146.019913
208.077164	215.0
210.088623	416.0
237.078659	240.0
239.088974	100.0
240.102661	3928.708984
240.73349	22.0
240.801727	80.0
241.030884	54.0
242.095184	11.0
254.074921	65.0
258.11142	113.0
279.127869	55.0
285.10553	73.0
286.106659	142.0
294.144989	63.0
309.130676	166.0
322.039337	60.0
324.139709	108.0
324.159729	4463.0
324.18338	187.0
325.173187	204.0
325.529572	57.0
325.847046	50.0
326.417145	23.0
330.835938	26.0
352.151337	114.0
368.15329	88.0
370.141907	66.0
370.157013	79.0
401.296173	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226807
PEPMASS=393.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1152782-19-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226807
SCANS=15324
47.029099	115.493851
56.014534	95.663689
61.044304	120.725136
67.054611	279.328491
90.035889	109.903908
92.049797	3597.958008
92.05809	274.935181
92.066467	133.436874
109.053871	85.0
116.061584	301.662292
120.044304	11404.132812
120.057953	45.414528
127.05291	131.309494
129.069366	1880.182861
133.044449	818.985413
144.092667	666.021179
146.024826	1024.795044
147.059662	1042.421143
151.036819	260.720673
152.063446	78.62458
153.05101	810.494995
153.070221	1340.339722
159.041412	5851.990723
159.061264	105.0
163.051025	275.747467
165.051041	2563.432373
167.067017	72.62011
171.042358	1599.30188
171.060333	52.362015
173.056961	486.871948
173.076416	2994.275635
178.059204	328.11731
185.057175	5461.395508
191.067184	169.471512
193.081955	1479.750122
198.06546	159.588837
199.072433	593.458557
200.032486	75.178772
208.093262	185.75531
213.050629	442.878082
213.088486	8589.410156
213.107544	50.205585
216.081314	408.075806
216.088882	143.330887
228.101135	226.23912
230.115784	398.541901
236.087265	543.200867
256.094513	3582.249756
375.132874	126.258095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226808
PEPMASS=528.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Caloxetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOc1ccc(CC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1
INCHI=InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
INCHIAUX=AQOXEJNYXXLRQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226808
SCANS=15325
60.04467	43.815456
86.060402	72.227051
88.038857	413.713837
104.069771	68.676216
107.049294	1116.406982
114.054634	42.233654
132.065353	476.759033
135.08017	978.966919
146.045517	139.945236
160.061172	301.414124
262.141907	50.471962
395.181244	19.231091
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226809
PEPMASS=413.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=122024-96-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(=O)N(CCN(C)C)c2c(cc(C)cc2)SC1c1ccc(C)cc1
INCHI=InChI=1S/C23H28N2O3S/c1-15-6-9-18(10-7-15)22-21(28-17(3)26)23(27)25(13-12-24(4)5)19-11-8-16(2)14-20(19)29-22/h6-11,14,21-22H,12-13H2,1-5H3
INCHIAUX=FVGKAJGOHWOXLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226809
SCANS=15326
42.034523	111.265549
43.018002	183.2285
44.049644	88.789177
44.979321	312.923828
56.049759	96.784218
58.065098	520.324036
70.065331	255.246078
72.080734	4152.899902
72.08699	137.109116
77.039185	119.083626
79.053886	500.795624
87.044189	72.277672
91.054726	293.150665
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103.054413	71.032143
105.070236	562.27063
105.078606	32.897556
115.055099	93.626869
116.062828	91.815681
117.057755	458.384491
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121.009056	48.845825
121.06485	2793.079346
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123.02655	4922.886719
123.040573	52.101822
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133.060211	74.910522
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135.026199	40.836483
138.036819	158.528427
142.063995	156.622162
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149.04068	57.184399
162.03717	284.068298
163.04631	41.414314
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164.052948	12055.677734
164.06369	153.720718
164.07048	61.153084
164.078217	25.686821
164.755463	15.037563
164.989624	10.006642
165.043289	49.154549
165.125046	11.275217
165.200714	22.86603
166.049469	203.405121
173.028961	43.187561
175.022125	25.384613
176.053253	169.143173
177.022751	60.37944
177.063126	21.724684
178.033936	96.735252
179.036407	30.39381
188.052414	72.379494
191.887573	15.482633
191.921951	19.033466
192.011368	87.767883
192.047913	26566.865234
192.064438	39.555164
192.159912	12.772617
192.98262	14.741622
193.198349	20.771666
193.470612	11.305872
193.899841	18.80475
194.043472	264.671661
205.055939	3110.04834
206.067398	73.924393
207.052536	38.86842
248.073761	662.450928
250.061234	22.375698
276.135315	46.981499
280.11618	154.499207
282.09317	42.956421
308.111023	6332.416504
308.138153	42.197384
309.233704	15.086322
310.109619	140.024384
310.125092	227.918259
310.35318	13.911828
326.119263	555.383789
353.16687	132.467087
354.172607	29.317934
368.131714	2262.239014
369.126801	57.182011
413.186615	101.512581
413.194305	149.571899
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226810
PEPMASS=531.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radotinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(-c2cc(C(F)(F)F)cc(NC(=O)c3cc(Nc4nccc(-c5nccnc5)n4)c(C)cc3)c2)cn1
INCHI=InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)
INCHIAUX=DUPWHXBITIZIKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226810
SCANS=15327
133.063507	63.005749
262.110321	375.810089
290.103424	1935.765869
290.11615	118.662224
291.097656	90.598297
308.113159	43.805386
531.16864	120.548866
531.185974	1021.501892
532.181519	13.278594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226811
PEPMASS=308.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolnaftate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(N(C)C(=S)Oc2cc3ccccc3cc2)ccc1
INCHI=InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
INCHIAUX=FUSNMLFNXJSCDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226811
SCANS=15328
44.979462	776.006592
65.038353	3036.126465
67.054054	87.65612
77.038734	1338.006714
79.054543	2085.356445
79.062149	65.967522
91.002502	94.157082
91.054291	29605.751953
91.065163	277.480408
92.062599	1344.586914
92.070129	113.82003
103.054901	417.684357
105.057762	341.09613
106.077545	508.290527
107.04908	907.656494
109.064896	1032.821045
115.054146	462.979309
117.05587	151.363586
118.065384	230.606369
119.059235	584.348206
120.080711	22354.359375
120.093407	186.901947
120.787315	66.18029
121.00988	38.964672
121.077309	59.261688
123.026291	4981.662109
123.036438	103.192444
127.05275	237.358017
133.051773	569.69751
136.021133	155.754669
148.075836	9938.772461
148.090591	19.192616
149.029358	3338.213867
151.025436	89.256737
152.054077	261.214722
159.025452	571.74646
164.05275	7700.137695
165.024231	484.130127
166.047546	129.986267
180.047226	1091.145508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226812
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226812
SCANS=15329
43.019382	133.326385
43.028595	188.006058
43.034481	80.092506
44.049419	408.608215
46.065289	2610.676514
58.065144	3051.205078
58.069679	125.188156
65.038757	372.554413
86.060135	5005.799805
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104.025017	246.846802
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104.049629	44.212494
104.070526	21679.640625
104.081253	205.795242
104.836288	55.189415
104.92939	12.745236
104.999672	12.745236
105.065666	86.718277
105.117691	24.615452
105.129776	10.837951
106.042976	75.191254
117.045349	224.08345
118.052727	1336.712036
118.062233	30.216116
119.037758	90.060181
119.687813	59.985321
120.034775	79.022415
120.044319	40700.535156
120.057953	521.340515
120.370987	12.470187
120.892792	12.791378
120.969604	33.835323
133.052032	65.82251
134.038071	73.930901
135.078857	4640.376465
135.091873	119.68998
135.099136	32.481884
136.092346	100.171021
145.039581	9351.380859
145.051743	192.847748
162.057648	66.572037
162.06633	25191.181641
162.080414	148.940155
162.623566	19.41914
163.051132	30.413044
163.65535	44.811993
163.688156	11.747132
164.092972	12.733522
220.071121	43.390694
254.083099	129.201416
279.077881	119.843231
280.076141	69.310371
296.103333	19977.28125
296.123962	137.515625
297.066101	18.486853
297.806488	10.947046
298.543274	25.810183
298.799316	15.649237
314.115356	27.364462
354.09964	42.346775
354.108215	154.07132
399.167358	834.217346
400.100891	15.142092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226813
PEPMASS=421.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226813
SCANS=15330
184.047394	65.348145
260.087219	118.070747
404.12381	23.882698
421.149017	494.586975
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226816
PEPMASS=580.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CEP-37440 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccccc1Nc1nc(Nc2c(OC)c3c(cc2)CC(N2CCN(CCO)CC2)CCC3)ncc1Cl
INCHI=InChI=1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)
INCHIAUX=BCSHRERPHLTPEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226816
SCANS=15333
156.081421	37.152081
157.063187	34.058151
353.126495	37.164841
353.140045	760.18396
353.160187	38.013386
369.133759	39.331818
384.155334	57.424942
389.08725	29.814201
391.099091	21.68408
393.147034	24.470366
404.102325	52.30188
406.094818	41.998661
419.127472	4504.325195
419.147736	15.115781
419.165161	32.191273
450.169342	2212.414307
453.165924	61.946842
580.283264	99.630692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226818
PEPMASS=457.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=capeserod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(Cl)cc(-c2nn(C3CCN(CCc4ccccc4)CC3)c(=O)o2)c2c1OCCO2
INCHI=InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2
INCHIAUX=MDBNTXARNGRHEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226818
SCANS=15335
39.023033	73.179649
41.037045	50.509094
41.041187	74.469841
42.034134	82.551895
43.054508	143.502625
54.033466	109.795677
55.054226	136.883743
56.049526	217.499069
56.054852	62.847431
57.069408	47.449245
58.06517	212.96434
65.03891	53.004887
67.040695	68.904594
68.049461	172.74408
69.045387	30.374651
70.06517	1931.526978
71.060524	256.961273
77.038528	531.691162
79.054092	997.179688
80.047615	38.749252
82.0653	464.325775
83.060303	4334.419922
83.06929	205.918747
84.057037	106.728096
84.061951	26.760349
84.079391	137.905334
91.054344	375.81424
91.059814	111.060051
94.064751	271.964508
99.092079	45.474747
103.054367	749.558228
104.83416	53.117638
104.941353	73.891777
104.965744	27.394789
105.026375	78.510208
105.036667	19.755394
105.054764	117.151611
105.06971	49983.273438
105.08226	453.138855
105.322853	26.636559
105.367859	28.851997
105.375359	41.231979
105.497261	10.209661
105.541412	17.17872
105.657219	31.910761
105.75016	34.678116
105.806763	20.989023
105.929245	14.045343
106.040001	32.970749
106.150818	12.680948
106.347794	23.147978
106.817337	12.445858
107.086555	58.354073
109.076515	66.457909
111.090637	124.72393
112.099808	41.629826
115.054543	140.68309
117.056435	94.33783
117.069183	342.110291
119.084846	77.625412
120.082497	58.70248
129.070084	178.338104
130.066391	93.91423
131.085678	92.41304
132.082153	222.639847
133.087677	47.814041
134.09642	1561.623657
141.063721	21.52879
141.330582	41.153923
143.073883	37.577129
143.087585	29.381008
144.081268	257.702698
146.0952	273.211365
147.0914	62.05814
148.112167	355.166199
149.10704	113.337013
154.998535	61.043701
156.008606	58.710102
158.095612	334.34549
160.111816	1218.314697
160.121948	57.617996
161.106262	20.593876
172.114243	38.538918
174.127045	48.652546
175.123001	13934.157227
175.140823	108.443092
175.148727	22.960402
176.012039	11.850224
182.995651	40.255901
186.032166	28.982141
186.127991	17774.972656
186.143295	44.991402
186.657288	10.262443
187.004532	13.444388
187.079025	16.027788
187.088989	28.749132
187.183151	15.604613
188.143417	1436.756104
188.152344	56.335835
201.13974	328.696777
203.128113	50.596458
203.154404	3374.482178
211.028656	49.224819
212.0336	296.6604
212.043686	23.340364
228.054047	629.572083
228.061432	44.095837
266.063629	67.687195
266.069092	133.503113
267.071106	34.192039
280.083984	392.340698
281.091614	34.293724
282.082611	43.643349
292.082367	79.685669
457.165009	673.4151
458.152771	94.201363
459.160828	174.124344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226819
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226819
SCANS=15336
80.04982	123.49012
83.085762	127.34713
129.020126	68.387589
142.029831	85.081841
153.069946	488.245972
156.079102	67.877701
165.070709	117.673103
171.06839	513.466187
178.076294	266.658569
180.080643	867.722473
190.062881	60.231255
191.071915	242.915848
192.080551	1058.841064
206.082703	80.041382
207.091385	3237.946045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226820
PEPMASS=405.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226820
SCANS=15337
69.032997	108.0
81.069016	149.0
93.07058	124.0
95.047691	128.0
97.830055	22.0
139.109375	117.0
741.499573	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226821
PEPMASS=428.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161486 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C)cc2C)n1Cc1ccc(C(c2ccccc2)C(C)C(=O)O)cc1
INCHI=InChI=1S/C27H29N3O2/c1-5-23-29-25-17(2)15-18(3)28-26(25)30(23)16-20-11-13-22(14-12-20)24(19(4)27(31)32)21-9-7-6-8-10-21/h6-15,19,24H,5,16H2,1-4H3,(H,31,32)
INCHIAUX=CMNGXYDMBZROEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226821
SCANS=15338
91.053986	550.48053
103.053909	58.689968
105.034348	400.577271
105.070404	159.65416
115.055199	232.800873
128.062134	82.164154
129.069962	352.492188
148.086548	160.251328
152.063934	43.330181
154.077744	57.669258
161.094269	731.78894
165.069763	7851.515137
165.086029	173.165237
167.085892	158.287506
176.118317	23408.074219
176.133804	195.134766
176.507233	11.024292
177.090134	64.728798
177.112198	141.546005
177.563843	20.231533
178.077545	1207.519287
179.085556	14160.413086
179.102554	47.612976
179.10997	62.013737
179.977798	52.818974
180.093185	33429.652344
180.106628	95.859184
181.085724	43.35141
181.119217	16.839157
181.5672	22.757303
192.093552	1187.627075
197.096481	178.263214
207.116837	9011.694336
253.122543	6512.005859
428.234955	821.239502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226822
PEPMASS=323.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clostebol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3
INCHIAUX=KCZCIYZKSLLNNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226822
SCANS=15339
55.018623	88.71756
55.054188	87.295418
67.054443	391.327423
69.069633	15.507731
77.038986	538.061951
79.053665	687.780334
81.068565	172.355804
91.055046	204.985992
93.070175	139.783539
95.05024	151.267487
95.085876	157.513901
103.03334	72.169762
103.053909	81.623909
105.069672	176.753601
107.0495	138.388397
107.08522	282.625061
109.100716	123.182777
111.079437	75.410484
113.017509	16.642454
117.010017	157.062637
119.084755	44.800526
121.069778	36.179966
121.102318	193.74704
131.026016	1043.906006
131.085266	95.297684
133.100067	128.809952
143.025925	2017.89502
145.023849	64.628067
147.117294	47.421829
157.041138	157.393219
163.14827	66.497238
169.100464	63.962105
175.150238	49.322796
185.131912	37.796993
195.120605	33.916683
197.131943	38.450874
251.179352	74.285751
269.188446	76.223251
323.177734	68.2771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226823
PEPMASS=460.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AM-461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Oc2c(CSC(C)(C)C)cc(NC(=O)C(C)(C)C)cc2)cc(CC(=O)O)cc1
INCHI=InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)
INCHIAUX=SDHFXINHZHARIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226823
SCANS=15340
41.038799	478.297272
57.050819	103.074318
57.070168	19662.648438
57.078255	246.651276
67.055473	93.30954
85.065361	90.482155
94.065872	264.437103
107.04966	159.46402
120.043617	101.755997
122.060265	2214.897461
122.068581	115.34816
170.060959	128.26506
204.138596	209.211075
209.085724	80.648911
222.090515	95.101227
240.101715	4019.381348
268.096619	123.800476
286.110016	248.431824
294.145081	129.595093
324.159912	6423.008789
324.292725	10.586308
339.148315	90.791687
352.160553	53.889992
371.167664	107.670296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226824
PEPMASS=393.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1152782-19-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1
INCHI=InChI=1S/C20H19F3N2O3/c21-20(22,23)16-7-3-1-5-14(16)13-9-11-25(12-10-13)19(28)24-17-8-4-2-6-15(17)18(26)27/h1-8,13H,9-12H2,(H,24,28)(H,26,27)
INCHIAUX=MEAQCLPMSVEOQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226824
SCANS=15341
47.029778	108.417442
56.012135	58.403587
59.029808	117.048965
65.020653	202.341034
65.038948	485.494415
67.053879	259.799347
90.034119	293.630951
92.04937	3239.577881
109.044655	184.577209
115.053589	177.028229
116.062523	333.856354
120.044289	11035.160156
120.058174	102.750458
121.077232	17.524364
127.051392	84.076172
128.062424	143.873276
129.069885	1696.111816
133.044724	546.270081
141.070541	85.463127
142.077744	141.830322
143.0849	68.413376
144.093063	763.617859
145.045944	177.453598
146.023453	955.820801
147.060715	1150.195923
147.074448	42.472717
148.055191	54.509945
149.073685	176.778885
151.034332	402.601746
153.050583	1046.996948
153.069519	1029.268677
153.07695	46.707302
159.041458	5869.896484
159.060898	327.589386
161.076614	133.509033
163.048737	70.886383
165.050919	2386.505127
167.069839	101.59935
171.04158	1377.401245
171.054459	71.829361
173.049225	152.842819
173.057861	587.951538
173.076324	2805.836426
177.05278	65.362846
178.059006	499.417542
183.041992	150.902527
185.057312	6089.379395
188.085007	100.056107
191.066681	229.824112
193.082352	1328.677368
196.076279	131.760406
197.058182	136.882614
198.063583	198.921753
207.061935	91.714317
208.092239	133.13678
211.072952	151.445084
213.050964	471.490448
213.088455	10217.057617
213.101974	42.869621
213.109299	64.592636
214.083405	166.929352
216.083649	581.626526
227.066879	152.723389
228.100082	342.364288
230.115417	599.956238
236.087845	619.606689
256.093872	4193.417969
256.109039	79.966148
375.127228	135.197815
375.137238	54.147392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226825
PEPMASS=589.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilengitide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C
INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)
INCHIAUX=AMLYAMJWYAIXIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226825
SCANS=15342
38.735958	24.600016
55.054535	229.051483
60.05587	150.314987
68.049103	37.848957
70.065216	1718.754395
70.071213	54.237122
71.048538	92.095619
72.043327	47.217491
82.065453	48.684788
84.080986	76.387642
86.096619	9458.943359
86.108452	49.291294
87.04155	43.557102
87.078926	43.400177
87.093086	48.061832
88.041344	42.570122
88.076378	167.636398
95.06002	54.968803
97.074181	44.085606
98.059235	32.238102
101.071831	36.696236
103.054802	63.303783
109.077446	22.42219
112.087173	766.286438
113.070496	106.835915
114.091599	701.446777
115.086586	234.795227
115.124046	35.66312
120.080872	2765.743164
121.089714	34.961838
124.086967	35.074097
125.06913	169.272614
127.04982	183.529739
128.08667	44.902412
130.097733	136.242508
131.117691	45.288628
132.083008	32.828865
139.084732	63.214993
142.086563	317.029877
145.060654	77.035713
146.095856	58.791565
154.097778	94.504913
155.080948	49.766541
155.091782	28.034348
156.079117	63.83231
157.108383	76.114998
167.09433	60.957783
169.108322	205.466248
173.056046	46.433987
175.089432	22.40679
185.100586	61.446461
189.10228	22.486448
197.102554	215.048965
198.122665	89.419998
200.071533	22.75205
200.100861	34.23798
208.141693	35.907227
215.136261	29.437807
228.170029	105.126938
233.165894	29.95188
235.107712	50.286724
239.150574	190.496933
244.135086	91.040077
253.166916	273.866547
257.174072	102.028046
261.159515	390.980438
270.109314	116.290741
310.182312	51.485088
310.189117	24.847351
311.150238	33.060829
312.130188	671.45575
313.118591	39.821869
313.15387	35.862011
329.156769	281.522064
339.139679	22.449577
339.142578	65.395836
357.152374	158.000641
359.161896	62.178707
370.256561	33.840572
376.184967	137.219498
389.181396	37.951866
389.265198	73.202377
390.188263	31.466465
400.221344	44.425735
401.223114	29.515438
415.198639	33.771233
417.174683	27.660431
417.252777	27.360323
417.260956	33.873276
425.214691	673.235474
431.204926	314.845673
432.204834	32.282711
433.195038	82.313698
433.208954	407.764801
434.28299	22.036983
441.184509	53.811646
442.240967	157.335678
444.196198	38.478001
446.281647	35.69508
448.227448	32.200245
455.202393	26.728102
459.197815	930.652588
460.22995	65.833992
461.20343	37.93235
475.283325	34.307819
476.227203	205.905441
477.218781	40.448936
500.298615	54.164383
502.28302	50.827446
504.2052	63.153473
504.219421	683.124512
504.224487	87.963493
517.313965	33.089024
519.290283	52.664562
530.246277	66.618767
530.259583	180.692215
544.266602	46.452847
544.287109	182.325012
544.297302	31.508038
554.272705	32.930099
555.279358	27.817255
561.311157	218.421265
561.322754	28.855324
571.296082	63.699883
572.265259	35.77211
572.282227	788.491943
589.309143	10346.341797
589.340881	67.623611
592.3125	56.54118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226826
PEPMASS=327.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1
INCHI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIAUX=QZUDBNBUXVUHMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226826
SCANS=15343
42.034924	663.918457
42.039982	70.297287
44.050537	70.668716
58.065445	1183.778931
70.065735	112.429039
72.082008	135.878128
82.063965	109.722038
84.080841	2385.908447
85.076744	188.137833
90.034096	482.909851
98.999435	57.795746
99.091354	61.186268
123.994713	404.668304
129.0504	15.821936
164.04837	32.493294
191.061493	218.938416
192.06813	5384.254883
192.091187	50.535004
193.060898	108.496483
200.02533	89.917755
209.072723	104.236137
213.034317	68.436745
214.046829	64.551666
220.085159	69.252937
226.030823	184.150665
226.046539	87.224731
227.03685	2292.532227
229.052216	113.819008
235.113022	59.896847
253.052872	137.825378
256.064209	121.504005
270.079559	18768.164062
270.102814	180.455856
271.067444	36.415627
296.094788	2920.719482
297.106415	99.518875
327.13739	1730.610229
327.159302	67.825195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226827
PEPMASS=318.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=327031-55-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=NNc1nc2c(nn1)c1cccc(C)c1[nH]2)c1ccccn1
INCHI=InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)
INCHIAUX=UQOSBPRTQFFUOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226827
SCANS=15344
43.029934	109.387558
51.023155	302.252472
57.033115	34.374172
57.04509	551.623474
65.038506	195.83075
77.041229	25.26792
78.033806	6045.373535
78.04718	165.053711
78.528076	20.83275
78.537292	13.711983
79.02343	18.089491
80.049217	834.191772
82.040359	153.681519
89.03833	141.719421
90.033524	75.71508
92.049706	1009.960083
96.044067	359.955597
98.059212	70.867355
101.039406	68.906853
103.053391	51.402725
104.049538	235.970322
105.043907	446.49649
106.0644	365.098969
107.060089	291.267731
107.074142	105.645164
110.060905	159.55603
116.049301	1334.22644
117.045532	155.4254
118.070702	69.528458
119.060181	1449.942871
121.075356	450.013824
123.307358	36.444904
126.032326	120.42717
128.047989	215.946243
129.059753	55.096642
130.065277	396.596802
131.060776	897.050415
131.074036	55.443298
132.054504	185.924408
134.070892	154.22789
141.045929	127.357765
143.060043	983.359253
143.065674	36.154819
143.072678	76.641045
144.055618	201.853577
144.076523	34.060238
153.044083	275.509094
155.060135	640.800171
156.054581	1138.117676
156.067001	81.648102
157.077118	27.631741
158.069733	523.837524
160.086746	48.587704
169.064896	150.107086
170.071243	10618.739258
170.085815	46.955818
170.091873	55.015663
170.604706	16.647051
171.048737	22.842039
171.056366	29.453983
171.06601	105.811653
171.079132	13229.763672
171.090271	99.98304
172.140549	11.543357
185.08139	516.52179
199.085632	4916.087402
200.08107	89.558769
211.103439	66.290268
212.093689	201.084259
238.979279	21.822029
239.103699	5570.472656
239.11763	70.192558
239.200333	16.166611
240.117111	10.722161
246.098221	46.998623
246.110718	42.391262
247.096848	149.72641
248.118729	39.298912
249.113449	42.431759
259.09671	74.177971
264.541748	12.992008
273.102814	45.5023
273.112488	164.872543
273.118286	48.40152
274.107086	248.273849
274.113647	98.395561
274.124176	71.412216
277.127625	46.281578
285.094269	42.930511
290.138458	65.124367
291.144684	69.142525
301.106567	98.006271
301.119415	4816.554688
301.138306	107.597633
302.120728	193.153778
302.518311	11.382468
304.055511	18.658108
318.146423	3514.669678
542.850403	15.859803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226828
PEPMASS=349.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCN1CCN(c2cc(SC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C15H19F3N2O2S/c1-22-14(21)5-6-19-7-9-20(10-8-19)12-3-2-4-13(11-12)23-15(16,17)18/h2-4,11H,5-10H2,1H3
INCHIAUX=GRYGJWZBRPLBQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226828
SCANS=15345
42.03437	1032.133911
55.967106	27.465006
56.050262	661.436584
68.049255	66.166924
70.065292	6902.164551
70.897003	50.885349
72.08036	149.626541
82.065575	140.333939
87.04467	50.597488
95.028809	191.38916
97.07505	71.499374
98.0606	91.517265
98.083138	179.036575
118.065819	313.081512
130.065277	440.542694
130.085617	174.243332
151.046188	139.852203
158.081345	84.068985
162.038788	49.1642
174.115234	201.208984
175.04454	69.747406
176.996735	148.869278
191.013931	132.610489
191.063782	13.182201
204.009262	784.855896
205.005722	132.62326
220.041977	276.09613
232.040146	3941.868408
232.048676	80.241226
244.036896	50.258106
247.051773	35.465698
259.049866	149.095413
260.059418	766.031799
263.084351	114.903503
273.065613	24.223915
275.067688	16.011135
275.082458	12815.086914
275.102417	43.27005
276.07135	17.633268
276.107819	14.459521
277.079651	294.848511
349.120758	1282.391968
349.137299	16.460094
350.117279	52.564224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226829
PEPMASS=459.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEXIPAFANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1
INCHI=InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3
INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226829
SCANS=15346
23.399609	11.153343
39.022682	59.618622
41.039303	81.147713
42.034225	91.599831
44.049721	148.138611
55.018105	136.491882
56.050156	74.491623
57.057175	172.748413
58.064846	215.741455
59.049568	114.04303
63.024826	48.666706
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69.07016	1517.875854
72.080986	219.489746
73.028702	521.624023
73.064453	270.878571
78.001358	85.366173
79.054886	437.920197
84.080307	1203.173218
86.09655	280.585541
88.040321	295.848267
89.038612	1792.375122
89.045471	14.378288
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90.046555	13468.713867
90.053436	93.820923
90.059273	104.623405
90.550903	20.546679
91.063004	61.169395
94.053795	81.896858
97.064987	461.893799
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100.112427	1808.689819
101.060326	76.870064
105.069702	1649.749146
105.080025	78.744911
107.0494	1535.129272
115.076256	231.168442
116.070747	311.22406
118.066147	243.965271
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120.081032	1792.165527
120.087029	171.27562
128.143539	832.235229
132.054947	436.033875
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138.013809	93.035255
141.091553	81.384552
146.071243	64.317924
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174.128021	298.713409
181.075592	263.985962
188.144287	115.397003
189.151413	2726.908691
191.084534	218.552048
192.105957	359.09903
205.109314	110.763832
208.088501	31.494926
220.101242	167.786194
221.098557	43.100899
222.102509	531.557617
223.034958	35.053627
223.075333	45.032959
223.11055	14831.301758
223.126266	157.871475
224.10556	98.807739
224.128265	51.034664
224.294769	15.467803
227.036804	69.581009
234.148773	1068.554688
251.126221	34.263721
251.133682	70.507202
252.136963	185.970093
253.112976	1990.692383
262.16748	107.064331
262.180237	6638.82959
270.073395	181.722366
271.077698	157.361008
272.084381	165.594528
288.069824	79.653008
288.080017	810.588135
304.074005	558.217102
317.106262	1477.384644
385.16922	6603.125488
387.162445	103.617577
431.174042	2929.483887
458.813812	47.691307
458.994751	30.292469
459.025055	50.087494
459.152985	61.38887
459.206299	40576.800781
459.232483	381.736664
459.406921	20.379341
459.840881	38.013405
459.94754	16.027205
460.407745	13.514202
460.46167	11.659103
460.947113	40.732845
461.360657	26.709347
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226830
PEPMASS=384.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IMD-0354 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(O)ccc(Cl)c1
INCHI=InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)
INCHIAUX=CHILCFMQWMQVAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226830
SCANS=15347
33.874271	137.0
43.017975	321.0
72.98307	205.0
74.982376	133.0
91.052498	78.0
91.385513	11.0
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100.180099	20.0
111.000938	61.0
115.075188	105.0
125.098511	130.0
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129.009079	107.0
141.038452	116.0
145.005325	95.0
154.989227	6876.11084
155.049728	29.0
156.98645	934.0
159.114487	70.0
161.04364	312.495789
166.772522	11.0
193.085098	62.0
209.902451	116.0
210.035446	161.878784
210.048111	111.0
228.026306	84.0
230.035492	184.0
230.042419	525.0
236.014084	53.0
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255.12175	37.0
256.022705	229.0
275.152863	131.0
364.017517	122.0
366.015961	79.0
383.285187	113.0
383.734253	21.0
384.022644	1012.735291
384.048126	92.0
384.260529	56.0
386.014801	269.0
386.072968	45.0
398.791656	11.0
432.338715	11.0
616.004578	11.0
618.548828	11.0
824.919922	11.0
945.195312	11.0
1117.106812	11.0
1234.121826	11.0
1268.433105	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226831
PEPMASS=355.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=135017-30-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1
INCHI=InChI=1S/C19H26N6O/c20-12-16(13-21)19-23-7-11-25(19)10-6-22-14-17-4-5-18(26-17)15-24-8-2-1-3-9-24/h4-5,22-23H,1-3,6-11,14-15H2
INCHIAUX=OKPXRTAMAGECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226831
SCANS=15348
21.668476	55.673733
28.950417	61.557583
42.034416	403.348755
43.017975	85.750565
44.049732	208.038422
52.018826	332.177063
54.034355	266.581299
55.054398	200.748642
56.050385	207.27533
65.0383	86.156265
66.033661	612.745483
67.02903	244.962387
67.053322	63.661808
68.049309	698.013
68.056076	42.611683
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80.04995	371.459015
81.044785	1310.620361
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86.095886	484.103729
90.033264	102.322182
91.029442	465.354431
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93.044624	3374.515137
93.055588	100.880196
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95.060165	1659.766113
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96.080711	886.570984
98.096397	487.207123
103.029327	525.254578
103.94561	12.836682
105.044174	320.448822
106.039757	163.556885
107.060204	1491.552002
108.055435	794.910522
109.051788	176.802521
109.055954	84.695885
110.060036	5558.891113
110.071289	1136.319458
111.054092	237.473221
111.079292	58.574528
117.044922	1085.359985
117.060524	31.182064
118.040016	1585.025269
119.063416	138.533768
120.055534	4793.82373
120.064423	101.860542
132.056885	479.371918
133.056351	78.958275
134.058777	126.40033
134.071121	17846.396484
134.085526	118.791977
134.095093	44.480236
135.065857	934.447998
135.104889	67.631958
135.433395	24.047482
136.051163	222.90126
136.087601	86.816185
144.056168	996.483704
148.112289	83.989502
150.128342	1741.30957
151.19072	19.091986
159.067627	199.30069
161.070587	102.341385
161.08223	29208.998047
161.091339	62.145557
161.099289	157.321396
161.109009	16.896269
162.094711	72.917366
162.103073	639.992004
162.185318	10.589874
162.737946	28.098776
178.122681	1384.350708
188.093857	70.140594
190.095932	52.674652
199.100876	99.75811
204.111374	193.8237
206.121307	58.400398
227.119125	75.800026
228.125366	222.277832
242.141525	117.628815
243.142181	24.153202
252.121719	89.424911
270.134949	17363.230469
270.15799	80.546394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226832
PEPMASS=458.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amygdalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226832
SCANS=15349
35.182877	11.0
55.022057	130.0
68.535286	11.0
69.033775	193.0
71.047836	27.0
73.028008	222.0
81.033745	304.0
85.028954	333.0
94.083664	11.0
96.043747	115.0
97.026718	94.0
97.031364	74.0
100.559311	11.0
103.039253	64.0
106.066002	180.0
107.052116	86.0
118.0681	154.0
123.384644	11.0
127.678154	11.0
130.067307	68.0
134.059647	119.0
158.060272	516.0
187.076385	68.0
252.561874	11.0
278.10202	53.0
296.108826	239.954849
296.115845	84.045151
298.12262	123.0
411.461517	11.0
419.091644	12.0
474.971802	11.0
539.778564	11.0
542.687012	11.0
677.057007	11.0
794.14093	11.0
932.452332	11.0
1060.702637	11.0
1077.443604	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226833
PEPMASS=498.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138107-58-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)
INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226833
SCANS=15350
55.018265	819.580688
108.04406	400.063904
119.060143	5949.842285
120.081062	6640.381348
130.029037	1915.686646
147.055206	62690.3125
148.069992	63.173012
164.081924	4653.202148
165.065247	2100.380859
176.082138	7046.194336
201.066177	3332.318115
218.092896	19836.140625
235.119339	1880.334839
261.13501	7707.081543
333.119446	24935.148438
351.128784	3358.243164
498.19812	5577.438965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226834
PEPMASS=520.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138107-58-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)
INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226834
SCANS=15351
257.099854	87.328285
355.102692	57.0
373.112457	607.856506
521.188843	113.388847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226835
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226835
SCANS=15352
29.104109	88.263832
37.007622	610.128601
39.007233	62.107929
39.023483	3159.537109
39.027409	83.530762
41.038918	4850.407715
41.04554	138.212753
42.034355	1146.355713
43.018318	768.831787
43.054726	785.096069
44.01321	169.624619
44.049984	5493.664062
44.055183	137.772598
45.034061	5848.723145
53.038857	1854.796875
55.018223	652.715759
55.054646	35423.894531
55.063419	381.462189
56.049702	1341.256714
57.03392	2008.865479
57.070496	1055.845459
58.030045	197.894501
58.06551	4861.726074
58.07048	186.199677
59.0494	226.856293
60.044609	4053.956543
60.244919	71.463676
65.038971	827.397339
67.041954	972.065857
67.054596	1041.478638
67.06263	61.083519
68.009399	90.125145
68.049767	6269.288574
68.929443	71.242004
69.033699	8306.067383
69.070206	13855.77832
69.081253	283.893127
70.065277	3910.499268
71.012276	224.223129
71.049187	1785.184937
72.044785	2255.852783
73.028816	1541.258911
74.060425	1963.764893
79.05484	465.20285
80.049622	12180.472656
80.058342	86.816635
81.033844	967.290405
81.056984	349.759064
81.070114	1254.304077
82.065231	10052.664062
83.048935	1334.771851
83.05954	102.639091
83.085724	5149.414062
83.092842	297.781647
84.044342	1494.074341
84.080887	1234.044189
85.028267	689.010437
85.065086	329.553375
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87.044151	343.894379
88.076309	204.182175
90.054855	352.154266
92.049652	1224.243286
94.065552	1147.229858
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96.044762	1347.052612
96.081116	809.20929
97.102486	135.92334
98.06012	3471.8479
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99.043808	715.077271
100.076187	3867.812988
100.112518	72.359711
102.054863	3514.931641
108.08316	165.188339
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112.075867	1492.959106
112.111496	168.210754
114.055305	583.28595
114.091499	630.217651
116.071075	6088.038086
120.081596	108.359337
122.05954	135.620804
122.096222	216.980881
124.076332	564.597168
124.121956	57.319515
126.053635	142.366867
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128.107819	54.037926
134.094482	119.245949
140.070633	109.623032
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144.104584	54.930458
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154.160034	380.459961
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164.091537	2710.899414
168.17807	78.69902
174.1866	165.369415
176.090622	153.755661
184.169312	984.868591
186.185425	8753.538086
192.175156	974.694275
196.162399	97.487701
196.171829	458.654266
198.186417	96.494659
200.201187	2210.835449
201.131042	71.242004
206.187607	455.937683
206.193588	165.372498
208.169449	1871.377197
210.185715	422.194641
212.201813	1073.848633
214.180206	328.086731
214.219437	89.036308
216.195984	5946.401367
222.185379	167.222519
224.20076	847.983215
226.218643	115.777702
228.195938	1738.444092
230.211792	162.295578
236.201569	490.637329
238.217346	1312.500366
240.196259	3905.031982
240.208588	190.819809
241.205017	88.255424
242.211655	2765.704102
246.207352	2361.106934
250.177521	70.9879
252.193604	908.689697
254.211792	4873.269531
254.229477	122.051346
256.22757	1037.677979
258.206604	24862.607422
266.211304	2935.255615
270.20694	421.627716
272.221558	661.775574
284.222321	12428.161133
284.244507	134.610443
288.21933	342.925873
288.228668	98.009499
302.232666	33070.03125
303.816467	65.947388
319.972778	59.046177
320.139954	53.228214
320.243286	52775.925781
320.264252	630.983887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226836
PEPMASS=313.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=575474-82-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cccc(Nc2ncc(F)c(Nc3cc(O)ccc3)n2)c1
INCHI=InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-4-2-6-13(23)8-11)21-15(14)19-10-3-1-5-12(22)7-10/h1-9,22-23H,(H2,18,19,20,21)
INCHIAUX=TVKGTSHBQZEFEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226836
SCANS=15353
37.007763	247.116531
39.023266	1439.948975
55.01799	167.383575
60.025101	348.581177
63.022942	350.286957
65.039078	48342.707031
65.048988	799.794495
67.055023	233.471634
77.038849	946.169556
78.03373	602.154968
80.049622	7786.687988
81.033493	2311.811768
82.065422	1087.441162
85.03331	262.179169
87.034729	298.908875
90.033775	2446.539307
92.0495	8024.969727
93.033562	28912.087891
93.045677	206.571152
94.029716	405.561249
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94.04863	340.384583
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102.033936	408.560577
104.049461	1973.854492
105.032761	291.810211
105.044174	673.171448
107.060402	555.406189
108.044449	5777.09668
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110.059921	12809.261719
111.044151	2286.489258
114.032936	187.223267
117.044952	926.565002
118.028763	747.327515
119.060448	688.579102
120.044113	5322.371582
120.06147	256.41037
121.05101	161.255157
123.0336	297.208649
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267.102448	1020.505798
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276.078033	974.819885
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296.082916	18603.310547
313.109863	148658.90625
313.130341	7018.865234
313.622528	188.651703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226837
PEPMASS=382.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226837
SCANS=15354
303.099701	331.705933
382.086945	161.769272
428.597839	13.583707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226838
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226838
SCANS=15355
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139.067871	70.078911
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148.969055	10.201841
150.059311	38.269615
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221.07283	20.624542
231.059174	171.887451
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238.093109	16.454508
238.098969	920.387146
238.109024	32.850681
239.092957	41.127094
239.116714	29.032095
245.074112	39.600311
257.075989	115.947639
274.103943	31.089481
318.087585	24.228809
318.093719	252.746582
318.112427	12.634974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226839
PEPMASS=309.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR2 antagonist 3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1
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INCHIAUX=GAHPWXLXWUVMIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226839
SCANS=15356
36.907509	14.81985
39.023663	492.131104
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43.054035	42.787563
44.049591	48.524426
56.049694	21.183876
58.029022	1927.617676
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123.060661	400.476105
127.053772	537.311584
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137.039825	23713.125
137.051849	2043.095093
137.062241	14.321541
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150.060501	56.26289
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150.080856	43.98328
150.093216	30.078684
168.081818	1267.029053
222.627151	38.285488
236.14473	37276.097656
236.161453	301.217041
236.252472	20.755632
237.071793	18.925882
237.106888	32.561974
237.138992	62.941872
237.389542	15.478701
237.738129	10.973916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226840
PEPMASS=506.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
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INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226840
SCANS=15357
56.049492	433.742371
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83.0606	6281.612305
91.054428	584.369629
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103.061012	95.606911
104.078346	54.531998
105.070053	487.469482
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110.058395	341.471771
110.071449	208605.921875
110.084068	8472.260742
110.37606	526.922119
110.38253	572.009216
111.055229	1087.858887
111.067757	1142.72644
111.172272	56.494793
111.249283	42.766464
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120.405678	669.246399
120.720589	53.209454
120.917236	44.335114
120.923393	46.333904
121.039932	1190.06665
121.063087	142.969345
121.991188	95.460556
122.04277	78.706223
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131.049316	449.573303
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136.050873	815.032043
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153.065292	1886.85144
162.091202	12060.208984
162.104401	358.336487
166.061172	1195.686523
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170.054459	67.794121
170.092773	128955.75
170.108505	3232.553467
170.471542	194.10527
170.479156	236.997162
175.085266	213.563385
180.076309	1256.845703
181.082474	210.374344
187.087128	130.340988
190.086304	1658.796387
196.06839	61.68652
198.085236	84.007088
212.103409	45.060585
212.118607	902.443909
218.104172	83.718727
239.128815	373.446472
240.113556	129.037704
240.129517	68.851402
241.13884	132.018784
249.139694	76.733109
257.139862	3309.679688
267.122284	777.792847
267.150909	271.941071
268.109314	1264.781372
268.130859	100.832039
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281.140137	171.604538
282.122528	287.99527
285.135345	3788.913818
295.117401	85.261147
299.14975	2960.469238
299.160156	219.64859
300.133545	513.369263
309.137268	53.71653
313.132477	60.283527
317.1604	19006.689453
317.183167	107.336151
319.144714	2075.013916
319.159698	230.445572
327.145294	1597.893921
341.157532	221.053436
341.16507	252.838684
371.184296	56.702377
397.16275	55.654629
429.188171	108.785927
430.195221	381.414215
432.204041	74.549606
446.21817	325.74118
464.22934	219.602371
465.233643	135.601196
488.220001	181.702484
506.239471	2854.045654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226841
PEPMASS=528.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226841
SCANS=15358
121.037941	88.715515
176.056793	47.424591
192.07515	830.107788
211.083786	119.648193
212.069397	96.964104
322.114624	37.197823
331.141663	722.734619
339.143066	663.272522
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358.153778	103.437248
359.134491	135.227676
419.156006	107.46981
468.202637	1108.431641
468.228821	22.858969
511.218872	87.603302
528.22113	8522.601562
529.249207	109.352318
532.45813	25.072309
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226842
PEPMASS=439.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sotrastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226842
SCANS=15359
42.034294	955.096802
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70.06517	115.175514
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382.018219	59.462723
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382.130585	72066.085938
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439.187592	10013.091797
439.208069	88.914093
440.168243	71.533386
441.179718	57.081081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226843
PEPMASS=339.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226843
SCANS=15360
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307.155762	948.518677
339.181122	801.684998
340.184204	295.047943
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226844
PEPMASS=461.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Omtriptolide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2OC(=O)CCC(=O)O
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315.159058	50.814453
343.154541	18.158272
461.180695	1053.852661
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226845
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226845
SCANS=15362
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395.097931	110.470436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226846
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PGD2-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FJKKCRCBBAXLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226846
SCANS=15363
75.023598	57.527214
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226847
PEPMASS=545.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226847
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226848
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226848
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226849
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237.139526	1786.484863
250.121475	233.811691
253.135071	145.961807
254.116074	79.881042
254.134033	61.216618
262.116425	71.680084
262.123505	586.089966
262.132874	48.38868
265.133789	889.551514
268.13089	561.45575
278.117279	255.939499
279.150696	740.998352
280.133484	136.424911
296.129303	723.171204
297.121246	89.09671
307.144714	3346.62793
308.142578	99.140312
325.155518	8622.691406
325.209839	31.441652
326.171936	43.269314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226850
PEPMASS=581.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cgs-25462 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(Oc1ccccc1)Oc1ccccc1
INCHI=InChI=1S/C31H31N2O6P/c34-30(35)20-21-32-31(36)29(22-24-16-18-26(19-17-24)25-10-4-1-5-11-25)33-23-40(37,38-27-12-6-2-7-13-27)39-28-14-8-3-9-15-28/h1-19,29,33H,20-23H2,(H,32,36)(H,34,35)
INCHIAUX=JTQWXNZXTRVPHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226850
SCANS=15367
22.923151	11.0
26.507847	11.0
38.882481	11.0
84.043785	281.0
102.05159	126.0
105.19149	11.0
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162.993195	115.0
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196.768951	11.0
209.115875	73.0
234.515671	11.0
241.767197	11.0
257.033569	153.0
257.044464	112.0
259.811676	13.0
263.123352	110.0
270.044434	54.0
275.117462	205.0
279.148071	86.0
326.172333	99.0
347.126434	169.658127
347.136536	8385.341797
347.813721	22.0
348.29425	23.0
348.675415	40.0
349.130127	75.0
349.209381	53.0
349.335602	23.0
349.588074	21.0
353.112	52.0
354.787415	11.0
359.194153	128.0
393.147369	84.0
412.274323	68.0
414.094055	100.0
464.13916	127.0
466.141052	100.0
482.711487	11.0
508.439056	50.0
510.142151	166.0
519.179749	85.0
531.161499	94.0
533.161499	76.0
539.355347	43.0
542.335876	30.0
561.313843	85.0
571.255493	11.0
579.974976	41.0
581.18573	1421.572021
581.20874	86.0
583.452454	12.0
584.105164	42.0
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588.973999	15.0
604.242065	54.0
608.50415	27.0
624.751709	11.0
633.232361	87.0
655.36554	100.0
697.445557	11.0
831.174927	11.0
1190.116333	11.0
1272.867188	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226851
PEPMASS=283.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eprobemide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
INCHI=InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)
INCHIAUX=YYFGRAGNYHYWEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226851
SCANS=15368
56.049324	282.991791
75.023872	643.723511
93.032257	88.841209
100.0756	2489.259766
110.999489	11156.551758
111.011078	79.897224
111.853218	63.999485
112.995361	1083.563965
125.015633	81.790855
128.107071	744.94397
129.010345	1741.716309
131.007446	542.306274
138.01001	237.262589
138.871658	28.315006
138.928543	10.368448
138.980103	139.478409
138.994583	95639.601562
139.007538	4219.471191
139.093842	51.738949
139.337128	102.206581
139.880341	28.946558
139.937927	28.211716
140.454468	44.052414
140.677185	26.316032
140.764755	53.526722
140.991745	12584.166016
141.00386	394.528259
168.021027	1770.70105
168.03334	110.053955
170.018234	155.628464
196.052246	33396.207031
196.070358	45.262077
197.314514	25.001028
198.049286	3479.857178
198.068359	115.631554
283.121429	1222.171021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226852
PEPMASS=589.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilengitide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C
INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)
INCHIAUX=AMLYAMJWYAIXIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226852
SCANS=15369
44.050457	171.452286
55.054367	184.074265
59.047226	46.386784
60.056072	77.327187
70.065422	1462.210449
70.07238	35.142941
71.048889	127.908234
71.072861	93.567352
86.089134	48.214779
86.096466	7574.650391
86.106987	110.18174
86.984138	16.241913
88.039566	30.883898
88.0755	167.132278
95.059898	25.561209
97.075859	48.310265
98.060066	39.040417
105.068848	47.928753
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112.086273	505.925659
113.070595	224.054443
113.971107	19.865129
114.091324	560.862671
115.086739	163.977325
115.119751	16.857792
120.080727	2589.351318
120.093155	49.490593
124.087929	117.231598
125.069084	40.585163
127.049835	74.595039
129.1129	18.598757
136.111771	37.070885
139.097107	53.569172
140.083282	116.061714
141.104095	18.828394
142.086166	210.601624
142.097458	25.794664
145.061279	38.967903
152.081253	59.411781
154.098221	138.65918
155.082397	28.590879
166.086746	42.294472
167.095764	67.629906
169.107971	242.328064
172.112503	33.383488
181.095398	30.584721
182.09111	59.742367
185.103531	68.941833
197.102112	93.798958
198.051498	35.263947
198.124832	30.359032
200.071991	30.455544
228.161728	38.122101
231.155869	21.480045
233.167068	49.212673
239.148788	135.092224
240.143997	67.312126
243.15448	20.597738
244.134323	59.718067
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257.174622	50.075951
261.159576	244.669037
292.129761	32.93972
310.187073	37.576733
312.130798	719.006042
313.145386	50.495052
320.125671	43.856606
329.151154	58.014729
329.158966	251.185928
339.136719	87.032669
341.146301	36.329365
357.15387	163.111435
359.154724	86.552612
370.251129	36.812164
376.185791	45.799328
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400.209259	25.168224
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406.208221	35.86763
415.213501	49.277534
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425.214111	685.709839
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431.203064	355.263275
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433.207855	257.080872
434.286255	31.562544
441.19458	16.230534
442.237274	248.693253
443.201019	41.635048
444.221619	25.09881
448.228088	16.776001
459.199371	757.142761
460.197113	58.628204
460.237701	17.254143
474.283539	29.738449
476.225616	297.249939
476.247406	22.183968
504.201355	99.536766
504.221283	869.637512
505.231079	49.654045
515.259399	34.255833
517.315002	16.98591
517.327637	81.691101
519.274414	39.026707
528.289734	26.440023
528.294739	52.975693
530.260742	153.886658
531.270752	15.734629
544.282166	16.838264
544.291382	127.78817
554.264038	39.023434
561.314941	92.029617
572.266418	28.671532
572.285706	446.053741
589.285889	103.57103
589.309204	8113.109863
589.340637	100.037582
589.357239	49.753548
590.270935	31.811188
591.31073	241.814056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226853
PEPMASS=309.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR2 antagonist 3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1
INCHI=InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3
INCHIAUX=GAHPWXLXWUVMIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226853
SCANS=15370
39.023266	404.969116
41.038673	439.907166
42.033478	199.868484
53.039074	29.850796
58.029121	1469.86377
58.03606	19.566984
69.070427	1046.416138
83.029144	387.934418
86.06041	617.697449
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109.044708	7253.707031
109.055351	199.501053
111.060806	64.828857
123.059853	225.374939
127.054337	457.998871
135.049438	77.085266
137.039856	17628.113281
137.0522	1540.568604
137.060043	27.035709
138.404968	16.847586
138.794006	19.856159
150.071854	3026.322754
150.080902	103.19883
168.08287	768.481873
236.136673	18.609694
236.144547	24330.441406
236.162994	113.195465
236.181747	20.027758
236.918793	36.27309
237.05983	25.581312
237.079132	26.836329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226854
PEPMASS=327.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1
INCHI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIAUX=QZUDBNBUXVUHMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226854
SCANS=15371
42.034142	440.825806
56.049229	257.21521
58.065006	755.853638
70.065834	110.717102
84.080643	1295.011475
90.034233	208.282898
191.064346	99.123428
192.069168	3273.224365
226.031937	86.551064
227.037308	1741.059082
253.054337	225.953598
270.079132	10508.15332
270.095367	52.957397
272.089142	95.040413
296.094971	2118.591309
327.137451	1012.292236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226855
PEPMASS=439.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sotrastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226855
SCANS=15372
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286.095764	24.323006
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314.09256	130.257523
322.125122	126.951263
326.136322	65.017227
337.106171	171.223862
337.144104	122.750092
338.09436	49.038986
338.113312	50.03754
339.087158	269.402161
339.114502	234.9384
339.125305	497.525177
340.117279	76.948059
341.101562	121.766663
342.107788	59.751202
353.097565	132.449524
353.111908	118.713058
355.111572	43.550461
356.115143	518.969971
364.120361	54.338745
365.105347	261.134338
368.115204	316.683014
380.116058	288.649292
382.108154	209.874939
382.130554	52426.320312
382.154114	415.254242
382.699097	14.043592
382.756134	23.915796
383.54306	25.628736
383.793701	10.034438
384.240295	14.715588
396.146149	578.573547
408.145874	2043.890991
409.130249	92.383476
437.170441	280.151489
439.187866	5732.676758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226856
PEPMASS=339.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226856
SCANS=15373
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77.037849	980.647827
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148.189835	29.886583
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174.102814	973.65332
178.085815	3596.23291
307.150024	144.281433
307.158386	460.652161
339.182251	460.397064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226857
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226857
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239.103333	750.256287
274.112732	87.303535
301.119537	652.386414
318.14798	341.017212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226858
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226858
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152.105942	117.445854
176.143036	113.879356
270.188141	139.101624
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226859
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226859
SCANS=15376
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461.203796	1557.411377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226861
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OKPXRTAMAGECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226861
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226863
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=138107-58-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)
INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226863
SCANS=15380
258.082672	227.809845
355.102783	168.956985
373.111816	863.740051
520.178223	310.007965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226865
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226865
SCANS=15382
29.304638	133.0
35.999912	95.0
39.022655	96.0
39.353008	44.0
41.038738	75.0
42.034218	206.0
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55.054276	1609.0
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60.043449	213.0
68.049728	464.073669
69.0382	67.0
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70.065109	98.0
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71.050606	113.0
71.582474	11.0
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72.081055	198.0
80.049797	400.0
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81.068993	120.0
82.065079	381.0
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86.059341	295.0
87.043869	56.0
94.06411	96.0
96.096344	27.0
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100.046791	87.0
102.056618	112.0
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112.074425	107.0
114.055069	113.0
116.070702	211.0
146.079559	252.0
178.079315	64.0
186.183762	245.0
186.19278	69.0
186.874908	39.0
193.179367	100.0
213.201599	115.0
216.193298	176.0
224.200943	91.0
228.195297	129.0
230.20929	104.0
238.213089	85.0
240.195236	106.0
242.210052	106.0
256.19223	97.0
258.206909	868.0
258.235077	62.0
272.220123	103.0
284.220703	550.872986
284.231049	77.0
302.231079	725.045471
302.246033	101.0
320.243103	843.0
320.251953	107.0
321.582947	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226866
PEPMASS=382.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226866
SCANS=15383
136.970657	88.0
136.976181	93.0
153.083099	77.0
177.079376	182.0
181.07637	29.0
224.083374	69.0
236.113632	158.0
236.120865	175.0
236.333298	47.0
236.408157	59.0
237.258957	83.0
243.039383	146.0
258.101318	109.0
274.078674	167.0
276.107971	91.0
302.082214	124.0
302.092163	206.0
303.087616	67.0
303.098602	1431.140625
304.382324	53.0
305.166504	48.0
318.088745	50.0
318.12796	81.0
336.078735	117.0
338.096924	657.337524
339.600647	43.0
382.075409	436.126282
382.087311	365.784607
384.403168	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226867
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226867
SCANS=15384
43.018398	326.582947
44.04998	190.981903
53.038555	82.758339
56.049675	6900.611816
56.058788	23.336876
57.032475	37.639477
60.044823	179.684189
72.044312	71.401787
74.024879	61.919979
74.060188	43.334953
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78.03344	101.370636
81.001129	42.119804
84.044334	114.984596
92.049599	44.365849
97.043449	36.494499
98.061058	80.907181
103.054657	97.310814
104.049828	188.523224
106.067253	29.580738
111.049454	129.123108
116.048676	60.554474
117.058029	123.625908
122.039116	28.921625
122.044319	17.429234
123.047897	473.908356
123.054398	45.981377
123.064346	57.390869
125.062073	43.157112
126.071716	169.120026
129.058838	106.80529
130.064316	353.865234
131.061264	148.698273
133.045059	34.524448
135.046463	67.365723
136.05571	227.331009
137.05397	91.758461
138.059616	238.529694
138.073166	77.025383
139.06662	691.337646
142.051346	29.33746
143.061188	67.7463
145.07608	86.754967
148.05658	458.858734
149.051376	56.96283
149.06311	506.829742
151.066757	2976.091797
152.066788	118.717384
153.081848	2213.162842
154.454956	13.123893
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162.05867	88.350189
163.067566	90.9272
165.082458	875.291626
175.067093	76.24749
177.068893	57.672215
177.08197	3332.136719
178.090134	921.215271
178.608276	33.534546
183.055679	446.463257
183.06044	29.477274
194.108063	155.285995
195.091827	170.329742
220.088043	169.107269
221.070602	76.50351
229.04361	34.791771
231.049545	46.658012
231.060379	713.661011
236.11618	59.062225
236.119827	312.267029
237.125473	51.543713
238.098877	5160.426758
239.081253	63.119995
239.086502	32.072876
239.0979	93.817162
239.10997	30.200428
239.115692	23.215534
240.108902	48.31543
240.114563	53.13522
245.074615	379.456757
254.099945	24.486256
257.076355	908.47113
257.093018	36.206585
300.077606	77.59375
318.078094	91.701942
318.091431	1678.104004
319.074554	74.002579
319.086151	21.315554
336.100647	42.129604
342.088501	16.766027
360.107178	20.747723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226868
PEPMASS=528.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226868
SCANS=15385
82.026352	38.743908
91.055946	34.361698
117.042351	45.917458
132.054459	39.727032
192.072998	305.013367
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242.103989	41.270184
331.136017	89.023827
331.143311	400.894348
339.13681	66.397133
339.143372	214.369431
339.148651	83.086411
363.140991	27.916159
419.156189	35.94556
468.198822	296.468018
468.20285	87.139488
469.216309	37.128155
510.208893	55.610104
528.200989	54.328831
528.221985	3831.611572
528.251648	39.929733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226870
PEPMASS=506.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226870
SCANS=15387
56.049999	42.046009
77.038322	231.415726
82.051788	151.773148
83.060539	1849.690063
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103.053963	1475.310669
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120.044411	46.232254
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120.080811	63842.445312
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144.082321	58.859913
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162.09166	3829.345459
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170.044479	39.324623
170.09256	30983.3125
170.108765	134.904617
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170.910858	16.956043
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171.154953	24.871857
172.335434	19.02738
180.076508	739.11908
190.08609	809.397278
212.120468	203.147461
239.129715	112.68911
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268.109283	657.025574
285.135742	1019.256714
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291.150909	85.596489
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300.130585	109.181664
317.16095	4768.404785
319.099792	25.986298
319.144073	582.754883
327.141205	200.729752
327.149139	279.944183
328.147736	144.714951
369.168976	44.208935
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430.20047	123.170311
447.226868	57.798763
464.228668	63.17321
488.226227	74.248161
489.229065	48.207439
506.23938	855.974731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226871
PEPMASS=395.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorediplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
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INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226871
SCANS=15388
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250.059937	60.493351
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309.098297	382.800964
311.093903	15504.645508
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311.120789	49.710659
312.116943	25.941746
312.976685	12.170496
313.466949	10.303607
329.104034	1601.821167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226872
PEPMASS=460.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PGD2-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1
INCHI=InChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
INCHIAUX=FJKKCRCBBAXLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226872
SCANS=15389
91.051956	45.218567
101.038361	79.801964
102.046455	836.085205
129.044647	91.63501
129.052216	33.028999
137.01503	2140.755859
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139.011765	74.332825
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172.991608	1118.354004
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183.091705	37.461536
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225.101181	34.99382
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240.110962	35.258125
241.09671	34.795242
242.128067	51.53466
255.136307	165.393051
272.11618	167.064194
286.112762	39.726357
286.122101	197.592468
288.13089	56.633926
301.131134	39.01009
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384.764526	11.526194
400.09613	95.483345
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413.314545	31.07888
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460.101318	176.004898
460.118835	12697.290039
460.143555	199.831894
460.162109	40.142658
461.209961	26.683199
461.539856	16.788778
462.116547	4252.575684
462.148773	121.160988
463.008728	12.614408
463.697357	15.299357
464.017303	11.073707
464.895386	22.312532
467.649231	13.636723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226873
PEPMASS=545.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-664511 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1
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INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226873
SCANS=15390
86.096619	65.104042
108.080482	25.170958
136.075745	302.906677
271.141388	44.054596
362.138489	25.244345
362.153992	15.411085
382.21994	10.824512
396.099915	10.608571
404.194397	2242.460693
404.223785	12.985609
405.178741	44.855949
412.185181	78.151665
438.160309	104.260674
438.164001	136.169815
446.228729	14.202172
545.237671	1314.652954
546.248169	28.138868
547.249451	12.949497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226874
PEPMASS=523.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-664511 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1
INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)
INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226874
SCANS=15391
39.023636	40.981316
41.038738	70.599533
55.053986	65.504189
67.053482	45.12215
69.069847	310.109406
73.027924	93.237541
81.070412	66.427597
82.065269	71.476852
86.09668	814.648987
91.05423	124.04055
93.056465	138.97081
101.023262	282.083771
104.048836	38.553047
108.043282	88.24411
108.08107	710.25708
110.096527	385.995178
121.052376	654.886353
122.097206	75.921692
124.039841	76.5158
128.104767	44.451153
132.045303	65.73513
134.058823	56.485458
136.075302	10175.274414
136.090958	54.685745
136.863007	13.150746
149.04599	248.161743
150.092056	95.56488
162.05365	53.322189
163.089203	45.435425
164.070374	1399.610718
164.105591	256.487274
168.066849	126.152771
181.09819	61.764656
182.117584	277.502411
192.100464	56.373791
210.112625	3806.679443
227.138794	1615.637817
227.165054	59.226379
269.130463	173.386826
297.124786	264.266693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226875
PEPMASS=283.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eprobemide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
INCHI=InChI=1S/C14H19ClN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)
INCHIAUX=YYFGRAGNYHYWEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226875
SCANS=15392
39.023895	132.736084
70.065338	142.292847
75.022987	523.861572
100.075943	1498.548706
110.999954	9389.327148
111.006737	118.503944
112.997269	568.254456
128.107605	574.613953
129.010437	1339.917114
129.021408	76.299568
131.009369	157.028137
138.01001	160.66481
138.869949	153.438263
138.962524	25.560801
138.976151	49.236622
138.994705	85318.507812
139.007584	4203.42627
139.337433	119.936546
139.885422	15.719317
139.918854	24.111973
139.984024	47.326973
140.236725	28.903683
140.458939	22.327097
140.657516	13.315664
140.991974	5934.981934
141.004135	422.135345
168.021698	1512.616699
170.018967	375.324219
196.052292	27918.783203
196.069778	68.461311
196.969482	24.332317
197.139084	30.132168
197.542221	46.145275
283.121552	844.867981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226876
PEPMASS=589.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilengitide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C
INCHI=InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)
INCHIAUX=AMLYAMJWYAIXIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226876
SCANS=15393
55.054707	331.177826
60.056171	74.568214
70.065277	1439.386719
70.071808	55.560291
70.680908	32.245785
71.050568	128.532379
85.07592	50.637417
86.096596	8768.375
86.103348	64.651329
86.108246	35.363674
87.0933	32.865452
88.039574	103.557823
88.075249	219.927353
98.097	41.254406
101.070496	83.88678
112.087357	639.521851
113.070511	82.418007
114.090149	375.52829
114.093636	107.552429
115.086983	205.618088
120.080956	2249.949707
120.096611	19.72543
124.086639	46.398746
125.076622	52.225616
127.05098	141.108582
130.086258	34.813076
130.098297	81.016121
137.070999	39.735126
140.081863	69.363937
142.086868	414.284119
142.09938	64.888733
146.096664	34.429668
154.096344	147.310242
157.109131	30.005579
167.093063	13.212342
169.108627	206.919113
173.05513	22.190708
197.101761	128.205872
197.107483	34.507767
198.122421	76.537338
231.15654	51.748672
233.166946	54.95882
235.109329	37.569458
239.149231	57.470394
240.147888	123.816483
244.135361	31.877926
245.136658	27.263329
253.166519	185.483337
257.172485	50.213963
261.152039	36.994411
261.15976	196.755997
270.107422	64.891891
310.183563	21.848564
310.187805	102.619225
312.129974	507.635834
313.12677	111.246185
329.155121	183.53598
339.132446	53.82859
357.154266	123.07795
360.166565	32.272114
376.189514	140.172455
389.266968	53.110733
400.222321	52.499939
405.213043	25.054697
414.176514	29.266642
425.197662	18.167202
425.214752	837.295471
425.232513	23.447462
431.201019	98.082085
431.206451	112.958359
433.206512	233.196152
434.287476	43.944344
442.243286	251.936768
443.188263	54.795582
448.225494	33.248646
459.199005	723.596558
460.191956	85.418365
476.221375	141.060028
476.235077	64.392845
502.276459	47.993347
504.211487	34.354584
504.220154	757.056824
505.216827	137.429596
505.234131	65.160332
512.248169	18.867367
517.31897	15.755581
517.327393	82.846489
517.332336	56.28463
520.289856	33.053055
530.263916	229.832581
531.261292	11.137573
532.289917	62.41552
544.282898	49.399742
544.28894	127.58223
547.284851	70.169098
554.274536	96.438507
561.318848	39.342358
562.317383	28.052107
571.298096	29.589249
572.283142	297.095062
572.319275	25.134871
589.308716	7920.729492
589.380188	42.884979
589.388855	18.38554
590.278259	110.012634
591.309387	271.733521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226877
PEPMASS=309.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CCR2 antagonist 3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)ccc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)c1
INCHI=InChI=1S/C17H25FN2O2/c1-11(2)16(10-20-8-14(21)9-20)19(4)17(22)13-5-6-15(18)12(3)7-13/h5-7,11,14,16,21H,8-10H2,1-4H3
INCHIAUX=GAHPWXLXWUVMIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226877
SCANS=15394
39.022022	78.305817
39.023067	187.372665
41.038696	1011.625854
43.054287	75.235558
44.048958	105.604469
56.050259	78.679512
58.028904	1867.508423
63.023514	41.480499
67.054298	115.579987
69.070244	1160.607666
69.077171	44.799603
83.029221	405.895111
86.059959	859.48938
100.113716	103.587456
108.037292	62.144405
109.044853	7454.832031
109.05378	144.051056
109.092056	35.04501
111.061104	107.698891
123.060074	168.170319
127.056465	470.685333
135.047424	119.725319
136.052917	67.472023
136.91095	41.801655
137.040039	21202.402344
137.051651	1538.308472
137.060608	40.087479
138.035248	74.961922
150.071686	3027.128418
150.085663	34.859215
168.081573	1084.03894
236.084915	28.784552
236.128342	59.666908
236.144791	28827.605469
236.154984	75.361839
236.161942	197.604568
236.17691	11.716141
236.389862	18.102903
237.247101	15.828733
237.517578	21.558989
237.632904	19.749392
237.759399	24.692154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226878
PEPMASS=327.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C2=Nc3c(ccc(Cl)c3)Nc3ccccc23)CC1
INCHI=InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
INCHIAUX=QZUDBNBUXVUHMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226878
SCANS=15395
42.034153	559.696228
58.065487	841.015747
65.038071	103.591431
68.049614	193.328079
84.08065	1854.722046
191.059967	174.462891
192.067978	3464.156494
207.094498	95.749046
226.029037	107.788826
227.03746	2185.784912
227.058121	79.104057
253.049973	171.193573
270.054413	55.785004
270.079071	13426.191406
270.094513	94.322876
270.913391	26.989288
272.088135	89.397858
296.095428	2301.181641
327.134705	1066.071411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226879
PEPMASS=439.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sotrastaurin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1
INCHI=InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
INCHIAUX=OAVGBZOFDPFGPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226879
SCANS=15396
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56.049381	242.159821
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309.111847	54.303963
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312.112366	36.420647
314.092499	235.637039
321.113159	66.891869
322.129974	73.059914
337.110443	133.745239
337.138275	84.009071
339.088409	100.890594
339.127441	664.080505
340.088959	147.869659
340.119751	49.399399
341.103149	204.114899
353.104004	315.461792
354.133026	109.491859
355.121765	133.472336
356.115265	436.104919
365.10022	19.808224
365.106598	266.843872
366.113525	38.323399
367.101868	131.818253
368.115021	197.481644
370.123566	84.891098
380.115814	110.348007
382.104736	123.884239
382.130524	54509.128906
382.153748	390.736786
382.269531	48.406551
382.300232	16.585485
382.951538	11.280931
383.702454	20.338182
384.024933	20.609243
384.074188	16.562849
384.141266	41.587646
384.593506	41.715748
396.145264	1071.261108
408.14502	1973.154663
437.172058	238.39502
438.172821	43.711575
439.188751	6256.996094
441.146606	44.783001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226880
PEPMASS=339.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pumaprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Nc1cccc(C)c1CNc1cccn2c(C)c(C)nc12
INCHI=InChI=1S/C19H22N4O2/c1-12-7-5-8-16(22-19(24)25-4)15(12)11-20-17-9-6-10-23-14(3)13(2)21-18(17)23/h5-10,20H,11H2,1-4H3,(H,22,24)
INCHIAUX=NZQTVUWEPPDOKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226880
SCANS=15397
65.038269	147.067841
70.065643	207.16391
77.038399	1251.985229
91.054222	6994.958008
91.064034	74.91703
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93.045135	335.908142
101.039047	90.772026
102.046455	84.725441
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116.049911	621.341614
117.05748	1721.00415
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128.041534	70.586433
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146.418259	36.07576
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146.947067	29.762665
147.033707	26.950029
147.078003	1475.341309
147.086075	78.209145
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147.418625	14.776742
147.440033	21.063038
147.545502	12.679595
147.676208	40.482376
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162.075668	85.646172
162.102615	35650.246094
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174.10202	965.349304
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307.154633	457.113007
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339.180359	152.777863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226881
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016226881
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226882
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016226882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226882
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176.145981	123.64769
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226883
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226883
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226884
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226887
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(C(=O)NCCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)O)cc1
INCHI=InChI=1S/C24H27N5O7/c25-21(26)15-6-8-16(9-7-15)22(33)27-11-10-19(30)28-17(13-20(31)32)23(34)29-18(24(35)36)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2,(H3,25,26)(H,27,33)(H,28,30)(H,29,34)(H,31,32)(H,35,36)
INCHIAUX=XPXOBWWMCFKOKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226887
SCANS=15404
156.026672	86.860786
373.11142	792.46698
520.180359	450.495087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226888
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226888
SCANS=15405
36.000282	82.882828
38.015163	153.614822
39.022594	545.014343
39.024223	212.585922
41.0387	1303.056763
41.045403	70.963852
42.034523	407.981781
43.018406	50.201641
43.054398	303.979462
44.049534	1096.025146
45.033836	1666.048218
45.039707	62.902206
53.038689	246.539459
55.017769	143.571152
55.043747	16.466661
55.054478	7268.78125
56.049572	454.256195
57.033276	550.616943
57.07029	285.126465
58.065105	1085.601685
60.044567	754.708679
65.038574	207.883957
67.041397	329.136749
67.054321	623.381897
68.04937	1820.789673
68.059006	55.203003
69.033531	2221.188965
69.069725	3123.511475
69.07869	20.205624
70.064545	586.775879
71.012398	34.485069
71.049377	245.916534
72.044197	415.10376
73.0289	183.753006
74.06012	299.42041
79.054359	172.871155
80.049583	2528.206787
80.056358	73.68766
81.03331	337.948883
81.069679	286.794769
81.987106	52.110073
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83.049377	131.144562
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84.045029	428.753571
84.081528	315.701813
86.061035	1040.357666
90.053993	129.126617
92.049065	331.639465
94.065269	276.267029
95.088852	93.999969
96.044525	216.390091
97.029259	93.337013
97.103462	90.561455
98.060387	977.837708
99.044807	159.120209
100.075577	1248.053833
102.055283	683.27655
106.064682	50.610619
110.060196	1525.780029
112.076454	303.88266
114.055199	65.951981
116.070885	1554.483154
116.079231	64.583977
123.116585	74.845154
124.076187	188.167099
126.054672	39.667698
128.070435	1316.612793
134.098328	40.803375
136.07605	69.57122
140.072433	48.810444
140.107895	34.662846
142.085693	305.551941
146.080917	683.424133
154.159317	108.79377
158.080688	84.271576
160.096481	80.065269
164.092331	698.832092
166.160324	61.105175
176.090988	82.681404
184.172119	104.767876
186.185349	2892.296387
192.173904	266.955109
196.169937	53.530716
198.184586	27.853954
200.200745	852.449097
206.191193	105.479202
208.169937	329.690979
210.186935	107.56974
212.200348	356.38678
214.180878	125.625061
216.195679	1679.619019
222.186035	199.410522
224.199982	170.597809
226.182449	86.955513
228.195999	395.387787
234.189499	67.942177
236.201691	177.131836
238.216644	404.952332
240.196518	1706.740479
242.211594	992.710449
246.206451	680.429382
252.19458	360.960693
254.210678	1669.170532
256.227905	299.26767
258.206055	6887.315918
258.234406	36.170456
266.210815	847.344421
270.207031	255.605896
272.226257	114.438614
284.222931	3793.88208
288.217102	133.993484
302.221161	79.640717
302.232727	8099.541992
303.297089	56.605339
320.243256	12261.953125
320.263519	119.903542
321.259521	99.316521
321.499939	15.821246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226889
PEPMASS=360.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226889
SCANS=15406
43.017902	306.75528
44.049358	286.513123
53.038754	165.125107
54.034	68.195183
56.049656	8721.926758
56.058403	137.417984
57.033524	66.161781
60.044498	265.478241
72.042999	39.387016
77.038635	351.729248
78.034134	177.343735
84.043587	145.616211
86.023277	75.373573
95.028717	79.379265
98.061867	193.357208
103.054192	416.006927
104.049194	539.171509
105.042419	48.471947
109.047424	126.089737
111.048172	213.904419
116.072617	91.550537
117.057457	60.647171
118.065796	106.58783
122.040184	192.412338
123.048248	840.603333
123.059509	46.326653
124.057587	257.672913
126.071449	195.094513
129.058121	199.36644
130.065659	568.396545
130.072037	40.314625
131.059845	222.246948
135.047699	280.050629
136.056885	306.748444
138.071945	139.506088
139.06604	681.96344
142.053604	56.15163
145.075043	58.175175
147.045593	28.514414
148.055969	1311.36438
149.053879	82.599503
150.071747	390.614319
151.067093	3606.352783
151.079254	73.282753
151.084946	64.271378
152.068008	27.696381
153.081848	2799.520508
153.096863	27.284809
156.068176	104.056351
162.05899	204.228104
163.069229	63.032509
164.075043	86.367332
165.082581	928.37262
175.065002	52.456314
177.082153	5087.341797
178.081818	116.808327
183.057175	460.134552
194.108826	411.44574
195.092392	141.142197
220.08844	102.334686
221.074371	122.052498
231.059875	1465.559692
236.119156	493.299011
236.12352	59.833092
238.098679	7034.138184
239.082108	78.666008
245.075851	384.24411
247.236206	11.213854
257.075623	1278.075562
280.110443	55.083141
300.083679	91.269409
318.092194	2019.896729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226890
PEPMASS=382.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163340 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N(C)S(C)(=O)=O)cc2)C(=O)O1
INCHI=InChI=1S/C14H18FN3O5S/c1-9(19)16-7-11-8-18(14(20)23-11)10-4-5-13(12(15)6-10)17(2)24(3,21)22/h4-6,11H,7-8H2,1-3H3,(H,16,19)
INCHIAUX=RSWAMGLQEBPHID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226890
SCANS=15407
95.033981	110.978287
120.044174	53.523411
165.08136	89.137558
177.081436	144.637985
236.120331	348.190979
258.101593	35.717999
302.090973	255.07312
303.087769	133.197861
303.098419	1101.980957
303.111237	10.589626
338.093445	504.172668
382.083801	338.832794
382.103729	27.602053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226891
PEPMASS=528.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226891
SCANS=15408
132.052811	24.351454
167.043823	40.550606
190.059708	29.495653
192.073624	434.676971
229.098663	69.606575
241.095673	50.309521
243.084061	41.14864
315.147766	64.497696
331.143982	249.166504
337.128021	33.895885
339.142181	295.643646
339.147491	56.104134
359.138947	34.213291
378.157135	39.171719
394.148102	49.440392
468.202271	320.804596
510.206238	12.943983
510.212189	70.795578
528.221924	3507.986572
529.270569	23.537989
530.205505	10.871422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226892
PEPMASS=506.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Triletide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(C)=O
INCHI=InChI=1S/C27H31N5O5/c1-18(33)30-22(13-19-9-5-3-6-10-19)25(34)31-23(14-20-11-7-4-8-12-20)26(35)32-24(27(36)37-2)15-21-16-28-17-29-21/h3-12,16-17,22-24H,13-15H2,1-2H3,(H,28,29)(H,30,33)(H,31,34)(H,32,35)
INCHIAUX=ZHAGGRWTJXROKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226892
SCANS=15409
51.022339	74.283371
77.038864	228.021515
79.054733	142.18718
81.045097	177.720657
83.060585	1909.773071
83.072372	41.970886
91.053825	264.906494
93.044975	966.47583
93.069038	201.848969
94.072655	112.691986
95.059814	130.091614
103.054558	1172.443359
110.045883	24.052776
110.06311	113.179665
110.071495	42857.640625
110.085045	315.093964
111.053787	216.858856
111.068848	593.957703
111.111794	16.939505
111.196838	32.715694
120.053993	146.185089
120.069641	85.884453
120.080887	55330.410156
120.094322	552.375488
120.3992	63.891914
120.406097	41.002182
120.721512	14.132508
121.005341	53.404404
121.03907	336.236755
121.076256	192.508591
121.102203	33.669266
121.385727	10.618394
131.049026	149.889832
132.07988	111.341736
136.049622	65.349327
138.064056	119.119423
144.081451	111.032478
148.074661	108.886734
152.080688	139.229492
153.066315	586.956726
162.091263	3005.045166
164.047775	22.295588
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170.050949	17.154049
170.09259	27560.808594
170.104004	32.061993
170.108963	174.293274
171.08667	134.779892
180.075256	536.961426
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212.117722	346.132202
217.097397	111.418526
239.122955	43.201523
257.13855	514.159546
268.10788	492.632019
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272.139832	68.115486
285.132751	908.289917
299.151093	762.183533
300.136658	77.837967
317.161621	4185.094727
317.178955	32.508904
319.148071	609.728699
327.144714	237.965607
327.155792	49.685837
369.175659	36.624023
429.19696	237.587494
432.209747	24.669205
446.220825	91.085182
488.226837	62.685715
506.238007	722.125977
506.255432	34.818092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226893
PEPMASS=395.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorediplon [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(C)c1c(F)ccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
INCHI=InChI=1S/C20H15FN4O2S/c1-12(26)24(2)17-10-13(5-6-15(17)21)16-7-8-22-20-14(11-23-25(16)20)19(27)18-4-3-9-28-18/h3-11H,1-2H3
INCHIAUX=NQPOCLFSADOXBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226893
SCANS=15410
55.042786	142.076767
110.989395	77.116524
128.049698	83.943069
140.050262	63.266552
141.050766	72.835266
142.066711	77.213257
146.042221	74.832359
146.059357	293.159058
153.043869	78.844841
165.044739	87.401299
169.054031	94.964546
169.076981	39.27533
187.066223	35.231976
194.068069	228.268585
199.087448	73.497055
235.088486	100.405304
236.08049	268.953064
256.052673	1036.86145
256.070282	39.08823
263.092255	593.105835
264.077393	993.613464
264.090118	34.975086
269.08313	128.74173
274.060699	124.986862
276.063873	995.422974
283.100494	189.420242
291.08783	6419.765625
291.108063	63.85899
294.07724	102.089699
309.09967	326.703705
311.094208	20109.097656
311.117401	62.235909
312.117218	79.196754
312.267181	19.499304
312.753082	11.139902
329.104462	1711.040649
329.130737	77.626671
395.094482	85.578644
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226894
PEPMASS=460.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PGD2-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(-c2cc(C(C)(C)C(=O)O)ccc2)cc(NCCc2c(Cl)cc(Cl)cc2)n1
INCHI=InChI=1S/C23H23Cl2N3O3/c1-23(2,21(29)30)16-6-4-5-15(11-16)19-13-20(28-22(27-19)31-3)26-10-9-14-7-8-17(24)12-18(14)25/h4-8,11-13H,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
INCHIAUX=FJKKCRCBBAXLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226894
SCANS=15411
91.055786	66.127884
101.039253	310.315125
102.046448	1549.089478
115.054863	88.355217
129.045334	392.247589
137.015213	3937.830566
137.025986	143.425476
139.011826	892.421387
144.081421	102.03231
151.030579	13.103879
172.992172	3255.839355
173.013641	35.006374
174.989044	1332.602051
175.004288	75.109894
176.985779	104.354271
185.071243	218.699066
185.106903	101.828384
195.091629	246.614166
198.067139	65.553337
198.115768	70.452354
199.122208	36.499416
200.123703	51.236462
211.086899	163.016235
214.095337	52.494328
226.099213	60.605717
226.111603	224.591461
240.113815	97.597809
242.12764	291.958649
255.138504	167.538116
272.117126	227.03183
286.118713	174.83638
288.134125	215.974731
301.143463	768.579346
388.082916	30.706255
414.078522	81.562538
414.113983	3808.577637
414.133209	18.604443
416.110168	1521.12439
417.134186	63.13615
418.664673	32.555706
444.087341	160.595901
445.09375	718.726562
447.076904	35.471462
447.091095	32.130882
460.099304	188.507782
460.119263	26446.431641
460.145538	110.932335
461.861572	20.344152
461.905212	13.424165
462.11615	12868.487305
462.175293	11.250985
462.307556	47.049614
462.879669	31.124411
463.02063	23.016474
464.005585	22.002962
464.169067	22.077751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226895
PEPMASS=545.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-664511 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1
INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)
INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226895
SCANS=15412
86.09668	254.584747
136.075348	590.364136
164.03299	54.869888
164.070206	200.684464
291.114716	37.045555
297.12323	72.60936
319.105408	85.969536
336.1315	136.898666
337.121277	15.256511
362.147736	159.61113
404.194611	5277.619629
404.213593	60.273457
404.2229	24.003345
404.232147	16.717546
405.180267	65.955627
405.187378	12.752312
405.856873	10.612857
406.546082	13.322849
406.991425	14.094908
412.184296	180.111053
412.188873	31.100452
438.14502	30.581606
438.161621	296.453583
445.227051	47.491817
474.255096	39.291191
545.237427	2212.650146
545.260803	83.073761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226896
PEPMASS=523.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-664511 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1
INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)
INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226896
SCANS=15413
41.039185	136.938782
54.035152	113.55336
55.017845	209.225098
55.055103	117.24514
68.04921	153.322617
69.070091	760.497803
73.02977	168.492981
81.069878	153.498566
86.096344	1456.93042
91.053764	200.719284
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93.070122	63.711788
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98.096359	84.68158
101.023758	598.1745
106.063255	105.818321
107.086128	86.673203
108.044052	100.144981
108.08139	1191.84375
110.096275	808.539124
110.107948	55.882122
121.052299	1084.624878
122.060173	257.135925
122.095741	63.027397
124.039444	105.689941
126.054184	66.582733
132.044601	172.055634
134.061432	112.023155
136.075607	18635.605469
136.088104	205.048782
136.772369	12.195055
138.018021	39.949097
146.096313	114.700638
149.04686	341.809601
150.091675	175.632355
162.052017	142.935944
163.087555	165.962296
164.07077	2335.654541
164.106903	800.999329
165.081375	39.017685
168.064545	200.114899
181.097092	321.698181
182.116592	330.787354
192.101334	303.476196
209.128372	75.526115
210.112686	6359.248535
210.132339	176.275803
227.139709	3719.509766
249.157257	208.156281
269.128265	329.454376
297.125946	233.737885
390.199738	100.182137
416.183014	133.79303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226897
PEPMASS=540.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CP-664511 [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)Nc2ccccc2C)ccc(CC(=O)NC(CC(C)C)c2noc(CCC(=O)O)c2)c1
INCHI=InChI=1S/C28H34N4O6/c1-17(2)13-23(24-16-20(38-32-24)10-12-27(34)35)29-26(33)15-19-9-11-22(25(14-19)37-4)31-28(36)30-21-8-6-5-7-18(21)3/h5-9,11,14,16-17,23H,10,12-13,15H2,1-4H3,(H,29,33)(H,34,35)(H2,30,31,36)
INCHIAUX=USEDUTJSKDZBGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226897
SCANS=15414
69.069542	88.21682
86.095993	328.770081
92.049637	91.611725
101.023422	89.695366
108.080544	177.772308
110.097099	247.362427
136.076279	2227.647217
163.086853	27.686417
164.071716	503.350616
181.099197	42.80584
210.112213	910.110229
210.121811	187.700241
227.13945	1189.502319
227.147446	30.071959
297.123077	138.782913
390.202881	163.799454
417.179108	53.609306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226898
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pridinol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
INCHIAUX=RQXCLMGKHJWMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226898
SCANS=15415
39.023396	481.235992
41.038708	1414.099976
41.043076	36.481087
42.033909	1642.607788
43.054081	36.390865
44.049828	2216.782959
44.055428	188.187805
44.187622	23.794327
53.038715	165.033234
55.05434	9152.248047
55.062939	175.326233
56.049709	614.265503
67.054489	231.509628
69.057701	88.186165
69.069855	4975.13916
70.065018	13865.348633
70.071396	35.123852
70.074112	197.091446
70.769035	11.45371
77.03788	446.786652
81.068825	62.293938
83.072746	1122.824585
91.05397	196.092514
95.048767	86.440063
96.080208	1842.61731
98.018158	110.330711
98.051865	16.870771
98.059982	35.218502
98.082733	235.98497
98.096695	196864.59375
98.108261	6836.9375
98.113014	18.680344
98.180443	33.488743
98.191406	13.056171
98.383919	640.506653
98.390251	608.520752
98.558342	37.932072
98.570496	84.884399
98.6651	32.888771
98.708183	12.582595
98.739159	17.245905
98.745331	14.538104
98.768402	45.33926
98.830521	46.408119
98.900787	17.889818
98.914337	14.541968
99.058075	60.094414
99.076553	36.052822
99.085518	76.229118
99.092651	396.721649
99.275696	14.903934
99.325272	10.869161
99.540909	24.355892
105.032959	908.114197
105.044846	204.510651
115.053848	432.477448
167.084824	62.422138
193.101669	107.861252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226899
PEPMASS=533.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=50SF8H9DCZ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
INCHI=InChI=1S/C32H37ClN2O3/c1-30(2)21-35(18-15-32(30,37)22-9-12-24(33)13-10-22)17-6-8-25-26-7-5-16-34-28(26)20-38-29-14-11-23(19-27(25)29)31(3,4)36/h5,7-14,16,19,36-37H,6,15,17-18,20-21H2,1-4H3
INCHIAUX=ZGFJFBOLVLFLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226899
SCANS=15416
41.039249	161.854874
42.033669	50.118748
43.0546	301.595093
44.029202	44.136745
55.054508	104.209877
56.048687	71.681343
59.049194	3522.8479
59.056194	58.464138
68.049728	105.102493
70.064888	720.750061
77.037971	78.339043
79.05349	226.438293
81.057869	57.241554
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94.06514	153.779846
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100.075294	681.947449
103.053093	51.315205
107.048584	579.667358
107.05957	68.027863
108.085281	50.297775
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112.110817	52.374626
115.054161	290.676025
116.049232	45.870323
116.061996	271.272125
117.057091	468.453369
117.069366	101.221069
118.064484	1221.555176
119.047859	76.191353
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122.094337	40.805222
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124.115547	68.492584
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130.065186	2147.116211
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153.028	633.35553
153.04628	1409.893188
154.064575	65.633904
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170.095322	75.875656
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178.052521	44.779823
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182.09639	89.614365
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191.06221	190.075455
192.057541	828.411377
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204.078445	68.258324
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210.092117	80.492119
217.090195	40.355282
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288.134216	76.043999
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497.23584	7903.07666
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515.246277	8509.671875
515.27594	93.449387
533.256592	12358.228516
533.276123	105.112579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226900
PEPMASS=508.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxaflumazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1
INCHI=InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2
INCHIAUX=GXCXYCOOYDMQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226900
SCANS=15417
41.038761	69.1884
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280.04068	59168.585938
280.059906	672.359802
280.416046	15.706031
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282.037445	1479.06543
306.058014	132.20546
366.14209	52.753033
373.143372	34.079754
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406.138306	96.070717
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408.149017	309.233002
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432.172211	64.786377
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508.183289	36.969757
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509.804901	24.92996
510.222473	485.337921
510.672852	17.550514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226901
PEPMASS=362.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7262826 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(CS)C(=O)NC(Cc1ccc(-n2cccn2)cc1)C(=O)O
INCHI=InChI=1S/C18H23N3O3S/c1-12(2)15(11-25)17(22)20-16(18(23)24)10-13-4-6-14(7-5-13)21-9-3-8-19-21/h3-9,12,15-16,25H,10-11H2,1-2H3,(H,20,22)(H,23,24)
INCHIAUX=ZZAHGXRAZDVLJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226901
SCANS=15418
27.765944	11.0
36.34737	11.0
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115.64521	11.0
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123.042801	99.0
123.079384	129.0
125.093094	49.0
138.086349	45.0
158.251801	11.0
161.097717	80.0
178.684875	11.0
181.230026	11.0
182.053436	40.0
211.546051	11.0
213.781479	11.0
259.295471	11.0
261.342987	11.0
263.128448	55.0
272.022491	11.0
286.775299	11.0
303.19162	161.0
335.154175	57.0
347.242706	11.0
363.217804	25.0
392.182495	11.0
424.575439	11.0
434.70636	11.0
448.688324	11.0
488.026489	11.0
552.714233	11.0
553.940796	11.0
822.774109	11.0
836.508423	11.0
933.872437	11.0
950.301147	11.0
954.469543	11.0
1032.816162	12.0
1060.19104	11.0
1077.319824	11.0
1107.217651	11.0
1259.09729	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226902
PEPMASS=427.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162820 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1
INCHI=InChI=1S/C19H14ClF3N2O2S/c1-10-16(9-27-13-6-7-14(17(24)26)15(20)8-13)28-18(25-10)11-2-4-12(5-3-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,26)
INCHIAUX=PDJVTDMUFGCKJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226902
SCANS=15419
39.02396	149.892349
43.999249	27.394569
44.013344	721.48645
44.01955	84.377281
44.97958	5835.70166
44.987404	185.975815
45.17606	30.453331
53.03878	159.33136
58.99511	1735.640747
69.988274	92.24247
70.995064	6928.205078
82.997231	45.410374
84.002312	139.167908
85.010376	37037.714844
85.021606	328.450867
85.708122	26.424692
86.01017	660.799805
87.006157	236.639999
93.033859	411.146667
94.041832	309.249878
98.999054	386.264221
104.052567	142.82074
110.999298	501.207428
119.085564	81.394569
126.996292	451.31955
129.009613	2616.083008
131.007111	337.958527
147.025711	1078.341797
154.005692	319.563965
154.989166	23775.552734
155.001968	309.972839
156.00592	27.68148
156.986069	2250.953857
172.015656	21545.568359
172.036453	2210.758057
172.049759	204.743958
173.009232	93.356239
174.012924	2551.703857
183.041534	1273.342285
188.052582	8506.361328
188.997879	936.311768
189.013123	111.879509
224.066132	296.213837
255.937683	48.516544
255.946182	17.212345
256.016235	196.307159
256.040436	134145.828125
256.059937	3770.215088
256.177917	37.091854
256.480713	14.787654
256.505157	134.216141
256.514954	226.274734
256.893097	41.030125
256.958649	60.258274
257.068878	200.357986
257.175415	41.1521
257.272675	23.182222
257.315369	34.606915
257.395721	92.25827
257.405609	40.635555
257.768585	18.07605
257.812073	24.272593
257.839203	11.863704
258.035553	1739.30188
258.072296	73.362961
258.310059	20.469135
259.20285	41.92395
260.145935	14.0
427.049744	96.0158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226903
PEPMASS=453.885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C17H10Br2ClNO2/c1-9-2-7-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-5-11(20)6-4-10/h2-8H,1H3
INCHIAUX=UXLXVDHDZRBQOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226903
SCANS=15420
30.453133	11.0
32.21035	24.0
73.005707	11.0
74.912857	11.0
75.025192	272.074829
76.174194	12.0
84.205284	11.0
110.770897	74.0
110.999603	3822.15332
111.93103	26.0
113.072151	14.0
116.6269	11.0
129.00618	249.0
138.886658	106.0
138.977371	70.0
138.982925	82.0
138.994156	19800.0
139.006195	1612.168091
139.514832	42.0
139.542664	45.0
139.641006	26.0
139.956711	28.0
140.00502	40.0
140.062637	41.0
140.161163	31.0
140.399277	89.0
140.525848	24.0
140.618958	18.0
140.907791	30.0
140.99118	2418.0
161.924057	11.0
196.720215	11.0
952.994995	11.0
1197.822266	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226904
PEPMASS=397.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cercainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC
INCHI=InChI=1S/C22H40N2O4/c1-6-23(7-2)14-16-26-18-20(27-17-15-24(8-3)9-4)19-28-22-13-11-10-12-21(22)25-5/h10-13,20H,6-9,14-19H2,1-5H3
INCHIAUX=ZUOZQEHRRLAEBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226904
SCANS=15421
44.049759	5296.754883
58.065105	332.560852
70.065117	388.138062
72.072746	59.913555
72.080849	14516.649414
72.086403	316.387421
73.07962	126.020576
85.088799	143.43544
86.095993	458.786743
95.049088	13.905507
98.095627	186.033203
100.076218	73.244781
100.099098	125.995453
100.112076	50852.84375
100.124359	453.048584
100.401718	18.091276
100.407463	38.394958
100.531601	25.412024
100.69088	21.979717
100.702515	36.778786
100.781342	33.674877
100.876869	12.432991
101.387489	27.133995
105.068253	98.701157
135.080841	82.419006
148.05275	106.341095
163.075394	232.008728
280.192322	91.47049
324.216431	69.717171
397.306702	2192.259277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226905
PEPMASS=403.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226905
SCANS=15422
32.878872	69.539619
54.034451	1284.456421
54.038754	112.642952
57.045135	297.669647
70.99472	240.786331
74.00602	626.468567
74.013397	202.833328
78.033417	664.156555
83.060287	482.738007
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88.021324	100.114532
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100.021324	790.037537
115.053856	96.328201
127.031181	2151.29126
128.030533	244.147171
128.040192	3743.530273
129.048157	4400.170898
139.055984	184.198273
141.070099	2982.164307
167.072647	17535.443359
168.002823	63.233452
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168.080627	32441.291016
190.994278	523.870178
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196.042023	15.398674
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196.092789	10366.654297
196.157928	20.704844
196.195023	17.442734
196.290253	42.737888
196.482239	558.978088
196.491028	748.013367
196.838547	34.0
196.904037	26.343599
196.918243	42.06609
196.93898	18.387659
196.946213	22.502192
197.021591	101.766228
197.056137	36.775318
197.097702	32.900867
197.177322	34.339214
197.197571	23.420704
197.222153	22.568281
197.266891	23.070475
197.354523	29.0
197.389816	35.125549
197.515289	65.977974
197.574585	29.420704
197.681824	29.638756
197.757538	22.649771
197.929855	24.502192
197.936493	40.557266
198.069107	55.843285
198.283066	17.103518
198.580643	25.524221
208.021637	5659.055664
210.017456	177.777557
215.063797	81.284142
221.107376	153.20929
281.072998	84.04406
294.106171	478.127899
322.102478	919.498779
323.104401	288.6828
324.117371	296.865631
325.117981	74.638756
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226907
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raubasin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
INCHIAUX=GRTOGORTSDXSFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226907
SCANS=15424
24.160454	11.0
58.943233	141.0
61.329086	11.0
73.96431	11.0
77.04023	84.0
89.348885	11.0
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109.030556	75.0
115.054817	96.0
116.047539	121.0
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128.264328	33.0
131.086563	103.0
134.099518	60.0
144.080597	3405.0
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150.069992	71.0
155.071121	53.0
168.08107	124.0
170.096588	282.0
178.087036	95.0
183.22934	53.0
199.122879	209.0
210.112503	167.0
227.848328	11.0
231.332336	11.0
248.106308	60.0
252.097794	14.0
252.10527	76.0
264.122986	89.0
273.836182	30.0
278.115143	164.0
278.123016	75.0
285.132294	153.0
293.169922	81.0
319.411407	11.0
321.156891	84.0
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353.18277	74.0
354.187683	148.0
547.160034	11.0
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654.685913	11.0
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808.974731	11.0
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860.370056	11.0
865.167847	11.0
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901.9729	11.0
940.430542	11.0
957.90802	11.0
1048.502319	11.0
1161.444092	11.0
1206.142578	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226908
PEPMASS=405.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1610358-53-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cc(Nc3nccc(CS(C)(=N)=O)c3)ncc2F)ccc(F)c1
INCHI=InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)
INCHIAUX=YZCUMZWULWOUMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226908
SCANS=15425
53.038593	119.621613
63.023235	83.28302
65.039978	400.236359
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68.049927	142.88327
80.049599	4337.71875
81.05703	462.144775
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296.099243	3842.972412
299.122498	298.322479
304.088928	96.153862
305.083405	150.96492
306.067657	2416.175293
306.090515	128.363205
306.103973	14512.608398
308.101562	957.730164
308.119659	603.175049
310.079285	1185.31311
310.115601	297.389313
311.087555	1551.608765
311.099182	207.509705
311.11203	131.529495
312.119568	82.061348
321.114655	142.042221
325.101654	642.041199
326.078339	294.026062
326.095764	70.980919
326.110077	21690.173828
326.132812	109.355164
327.06601	87.954788
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327.117737	86914.476562
327.139404	2948.363037
327.654541	178.803299
341.110779	115.360046
341.121216	4415.717285
342.105133	26825.023438
343.095612	76.025345
343.121094	84.088806
374.076691	378.669281
375.077332	157.160873
405.116852	93.498817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226909
PEPMASS=531.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-83698 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C28H42N4O6/c1-28(2,3)25(29-26(34)22(17-32(36)18-33)14-20-6-4-5-7-20)27(35)31-12-10-30(11-13-31)16-21-8-9-23-24(15-21)38-19-37-23/h8-9,15,18,20,22,25,36H,4-7,10-14,16-17,19H2,1-3H3,(H,29,34)
INCHIAUX=IBEANEPZNLVRRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226909
SCANS=15426
41.039742	167.648285
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105.033974	742.368958
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109.100273	559.086182
119.085358	1941.893677
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125.096611	45.010544
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134.929886	20.444118
134.951065	98.963348
134.961639	71.061913
134.979568	42.786541
135.016052	88.355507
135.028061	95.448219
135.033188	76.561836
135.044006	106723.867188
135.058243	1380.687134
135.211807	10.70257
135.23317	15.619955
135.383072	63.196087
135.386398	54.359421
135.465225	22.867096
135.575912	16.272923
135.709641	11.849401
135.777359	29.387871
135.78389	19.611166
135.819366	26.446045
135.835083	40.242817
135.886978	12.39974
135.895996	16.758888
135.918518	38.774651
135.93544	16.236464
135.945312	18.468626
136.01857	41.404663
136.036865	104.237366
136.120712	10.125639
136.18541	17.305515
136.402145	24.961733
136.559662	27.846066
136.59729	45.344093
136.613953	18.853428
136.67157	32.590462
137.095734	6560.407227
137.11055	53.652401
137.998489	30.61846
173.042862	45.637455
198.111969	3877.103516
210.182709	50.668266
221.114792	54.288177
221.128372	6154.800781
221.143204	56.535172
221.88562	16.554731
222.18515	3086.756592
222.202164	31.571236
222.774414	11.502847
238.179092	79.966209
239.182251	46.018948
250.180954	2000.658203
283.202118	771.249207
311.195221	344.648926
311.204224	15.131955
312.199341	50.873535
332.153351	45.05471
334.208374	33.657284
445.229889	64.116112
531.30011	30.892448
531.315796	533.735168
531.32019	169.679153
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226910
PEPMASS=475.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-03814735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)
INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226910
SCANS=15427
53.038651	408.981506
55.054394	7110.049805
71.061554	151.349579
72.044304	5723.5625
75.055237	2705.763916
100.038902	5989.040039
100.057938	161.583206
115.05484	164.350006
117.026062	813.647034
117.065056	312.369812
118.044067	79.884056
127.053841	152.511642
128.06163	75.883621
137.032578	315.421997
138.048492	96.232758
142.065796	211.304321
143.041214	74.976288
143.072006	203.328476
144.079987	93.116379
151.06543	154.582764
169.076569	912.122314
181.075928	204.417236
181.101151	99.232758
250.077621	151.046112
291.106232	325.08255
297.09491	699.782349
299.121185	266.620331
299.131439	468.128845
303.084595	331.839447
304.091736	437.195801
305.100403	4669.429688
311.108521	961.220825
316.094818	163.137482
317.100464	3635.841309
319.135651	860.38916
331.115692	7895.401855
339.14212	1149.778809
348.144257	551.42334
358.816132	50.883621
359.122681	131.232758
359.147736	76238.710938
359.169983	829.546875
359.880463	22.744398
360.112976	22.837069
360.581055	26.139656
360.66153	45.375797
376.178741	103.859474
447.173431	211.512512
448.176849	137.837067
475.207886	503.821533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226911
PEPMASS=497.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-03814735 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)
INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226911
SCANS=15428
139.047287	77.033272
321.110046	72.61145
321.117493	17.188864
322.119202	22.458275
435.163177	12.441996
437.156738	26.078442
437.166138	77.860062
437.171692	54.279308
437.179077	22.860703
457.180328	33.88044
477.168304	48.211346
477.181976	360.943359
497.177338	21.494358
497.187836	276.830078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226912
PEPMASS=286.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CyPPA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
INCHI=InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)
INCHIAUX=USEMRPYUFJNFQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226912
SCANS=15429
24.074068	23.48243
29.363195	16.359886
33.322418	46.853626
38.015568	53.337357
39.023109	135.580383
40.018707	67.864632
41.038761	101.908714
41.350323	17.899174
42.034054	622.601501
43.029339	879.53125
44.051868	61.06683
53.038513	238.863998
54.033581	43.527214
54.943317	23.554993
55.035866	40.869324
55.054413	6681.01709
55.061012	127.80484
55.06456	29.232674
55.154434	25.917427
56.049549	757.075928
65.038185	31.807343
66.022766	48.766613
66.033554	1364.650635
67.028946	10900.044922
67.034996	99.933228
67.040253	38.110664
67.054649	45.679546
68.02636	136.633865
68.048889	105.448723
69.044441	22.405115
70.065079	546.545227
71.059822	73.058174
78.031822	31.427969
80.036835	37.637753
80.049225	380.989807
81.044388	264.504608
81.058357	31.402397
81.070786	65.636055
82.057434	47.414162
83.060455	1144.694702
83.085503	847.764465
92.662979	18.417303
93.046425	24.506784
94.064949	120.643158
95.060371	900.440308
95.071754	128.808548
96.079971	26.329044
96.885071	37.329056
96.996857	60.03529
97.066818	74.759804
97.075989	15263.387695
97.083824	40.338505
97.087044	116.358856
98.071625	470.225586
105.043945	129.101486
107.048355	41.952312
107.060089	60.310337
108.055359	10103.000977
108.065285	185.562088
108.072517	42.306801
108.603722	15.321447
109.05217	32.720863
109.585571	14.127547
118.068207	27.051163
119.060028	125.89727
120.056755	26.836321
121.075951	177.393845
122.033783	32.872501
122.071129	2728.78833
122.0802	31.261881
122.088356	52.451786
123.066193	21.068729
123.084015	35.053032
125.082352	345.488251
126.064873	128.98526
132.054932	19.186953
133.07692	22.908958
134.072235	29.586405
135.06337	13.425484
135.067169	83.364151
135.090271	70.153099
136.070389	57.782177
136.087631	527.197144
146.071304	274.754486
148.088333	70.571083
159.0914	130.428757
160.087189	853.092407
161.083755	70.238083
161.094131	2138.211426
161.113266	40.87426
162.089417	130.949905
163.097672	951.388855
163.104202	70.276787
164.094833	35.906822
172.074982	192.337326
174.103378	36.316818
175.098602	33.321304
176.105591	39.071365
176.118195	434.258301
177.115677	26.198778
187.097687	353.538452
187.103973	43.731564
204.036636	23.171755
204.091766	27.231329
204.124207	28996.884766
204.141312	141.447037
204.165497	21.244118
205.145721	20.99671
205.30011	21.591185
205.39296	17.700367
206.047333	24.600719
206.119995	18.894867
286.179413	93.137077
286.186646	28.470306
286.202667	27382.833984
286.222656	99.737091
286.448761	20.69487
287.217773	93.744576
287.227692	39.679707
287.707611	21.925489
288.213287	76.820892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226913
PEPMASS=493.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=docarpamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Oc1c(OC(=O)OCC)cc(CCNC(=O)C(CCSC)NC(C)=O)cc1
INCHI=InChI=1S/C21H30N2O8S/c1-5-28-20(26)30-17-8-7-15(13-18(17)31-21(27)29-6-2)9-11-22-19(25)16(10-12-32-4)23-14(3)24/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)(H,23,24)
INCHIAUX=ZLVMAMIPILWYHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226913
SCANS=15430
152.057053	69.147926
165.063293	66.130859
179.077347	187.947693
196.038132	46.699883
217.046661	276.477539
230.058212	35.365944
231.062973	47.857384
248.090729	24.76689
258.07489	27.971449
278.255615	28.595837
291.079437	20.283329
301.113342	73.133011
303.084045	39.537426
320.10968	895.388123
321.108795	69.631104
330.095032	177.14859
331.112518	65.909241
344.101959	42.009411
344.11087	131.62056
348.111725	41.043964
349.118225	665.649414
349.12793	20.675501
350.128571	12.987005
359.1185	31.327579
373.138458	230.103943
373.149231	21.32966
375.120148	24.592312
377.150269	105.587486
403.115662	22.00498
403.127014	344.806152
405.111237	12.331127
418.134033	43.513203
420.128174	24.892735
421.140289	6735.682129
421.163788	52.875885
422.750763	13.003181
423.13385	136.63501
425.066254	20.369783
449.165314	133.888306
449.174866	165.432526
451.153564	37.943764
475.147705	94.873329
475.152557	954.665955
476.164551	61.421646
493.161407	19480.789062
493.188873	144.033081
494.402893	11.743736
494.708527	11.477324
495.160706	888.760803
495.263031	13.669987
495.313293	13.96739
495.353912	18.804298
495.408539	11.596404
496.136322	23.469862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226914
PEPMASS=454.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flucloxacillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1
INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226914
SCANS=15431
43.018265	251.989914
70.064812	272.681976
87.025757	440.580139
99.045609	77.067436
114.036987	5354.094727
142.031204	358.709839
160.042664	4364.833008
162.03923	137.099777
168.001236	181.695389
170.016525	74.592926
179.999954	301.685638
182.0168	539.94165
195.99614	1520.407715
198.011002	77.769798
224.027863	772.864929
238.008133	278.911987
240.020493	350.707062
251.036591	104.525238
253.020386	154.700424
295.028503	1473.817871
295.050842	30.531309
297.024384	230.609482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226915
PEPMASS=472.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162920 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNS(=O)(=O)c1cc(C(=O)NCC2CCCCN2C(=O)OC(C)(C)C)c(OC)c(OC)c1
INCHI=InChI=1S/C21H33N3O7S/c1-21(2,3)31-20(26)24-10-8-7-9-14(24)13-23-19(25)16-11-15(32(27,28)22-4)12-17(29-5)18(16)30-6/h11-12,14,22H,7-10,13H2,1-6H3,(H,23,25)
INCHIAUX=SVFBKRQZSXTEKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226915
SCANS=15432
41.038582	139.066833
44.049629	1646.218628
55.055378	261.30426
55.066864	55.092331
56.049847	641.148376
57.069214	170.281647
58.065914	54.8083
62.005383	118.963875
65.038445	104.958046
67.054359	88.165199
69.056679	72.261429
69.069603	250.674927
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76.026337	53.86063
77.038597	476.527283
78.001305	61.303982
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81.069885	5265.575684
81.081116	51.334179
82.065361	1052.708252
84.080429	1422.00061
92.02607	130.892746
93.032944	61.331573
93.057495	110.715904
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94.041679	93.565689
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96.075455	162.776215
96.08065	235.692245
97.064369	88.60421
98.096458	14817.461914
98.105186	58.199394
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105.03363	181.843185
105.0448	46.350922
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120.020866	288.179688
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177.079544	104.17215
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214.017029	89.242096
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243.019348	176.277969
246.110504	91.204941
257.980957	45.845776
258.04306	17226.658203
258.055969	118.743721
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258.075195	26.295921
259.0578	56.749989
259.067902	59.277115
259.907867	25.09753
260.034088	85.599426
260.051239	26.842688
261.037384	61.855618
275.071381	131.953918
323.107574	57.442726
338.95639	30.915123
339.094452	39.938686
339.103241	50.074909
340.106934	123.859406
340.115082	42.019169
341.108215	64.382523
341.118011	47.092152
341.129608	66.296494
343.131226	36.238865
354.148315	255.814316
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355.116455	101.719734
355.132385	26834.460938
356.168915	59.143482
356.338135	50.323803
356.395447	28.986673
356.751648	22.222034
356.995605	22.815655
357.261841	25.62237
371.897522	23.836361
372.121063	31.759836
372.159119	16134.632812
373.18161	75.154953
374.163239	138.258514
374.190735	36.703007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226916
PEPMASS=387.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Anecortave acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C
INCHI=InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3
INCHIAUX=YUWPMEXLKGOSBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226916
SCANS=15433
26.363945	11.0
43.017799	174.0
51.46397	11.0
79.052094	86.0
81.070091	130.0
83.049095	133.0
93.068611	108.0
97.062149	11.0
121.064735	110.0
125.472816	11.0
129.069595	73.0
131.093765	100.0
143.084381	101.0
147.079727	70.0
147.115921	109.0
175.112854	81.0
192.295578	11.0
196.12149	138.0
199.146393	160.0
201.126114	45.0
210.605942	11.0
221.13475	108.0
241.159409	117.0
245.719803	11.0
266.166382	120.0
268.184204	63.0
285.659302	11.0
343.646362	11.0
546.440247	11.0
602.405579	11.0
629.550232	11.0
760.478333	11.0
871.870117	11.0
980.300781	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226917
PEPMASS=496.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KT2-962 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc2-c(c(CCCCNS(=O)(=O)c3ccc(Cl)cc3)cc2S(=O)(=O)O)cc1
INCHI=InChI=1S/C23H26ClNO5S2/c1-16(2)17-6-12-21-18(15-23(32(28,29)30)22(21)13-7-17)5-3-4-14-25-31(26,27)20-10-8-19(24)9-11-20/h6-13,15-16,25H,3-5,14H2,1-2H3,(H,28,29,30)
INCHIAUX=ONMQCKPUEFDWIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226917
SCANS=15434
41.038712	182.757675
43.054153	154.751312
55.055676	113.266678
67.053963	181.563721
105.071075	86.842392
110.999771	932.716858
129.069	350.188141
139.006088	511.554871
141.002487	155.860565
141.069839	5437.895996
143.083939	385.606262
153.069336	278.830566
166.076294	387.095032
168.094406	302.490997
174.960464	706.612793
179.082199	126.745499
181.101608	1114.813477
183.080688	193.012177
183.116669	7216.898438
197.095612	401.245575
197.129349	140.672791
199.105042	81.981819
203.986557	264.418488
211.147247	113.45446
212.107895	450.50882
223.147949	4648.694824
238.134811	92.909111
239.142868	693.733337
240.139267	180.739502
240.172012	388.933838
244.016617	48.575714
251.061127	118.012184
254.154572	106.066528
255.162033	1455.792358
256.128693	74.824211
266.074127	86.339394
307.112793	401.458405
309.10968	205.181976
415.133759	459.849243
416.14386	1484.053833
430.124542	6337.387695
478.088043	80.363571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226918
PEPMASS=507.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLPG0974 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12
INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)
INCHIAUX=MPMKMQHJHDHPBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226918
SCANS=15435
125.014061	134.890656
161.00589	1943.445923
212.014816	536.502136
230.057098	88.272026
230.06424	169.037125
232.05069	314.358093
270.054108	694.117981
298.049377	801.227295
318.0867	838.017029
421.075104	303.060425
423.073303	97.551132
506.841858	18.660479
507.111511	21208.261719
507.139648	212.418503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226919
PEPMASS=485.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GLPG0974 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)N(CCCC(=O)O)Cc2cc(Cl)ccc2)CCN1C(=O)c1csc2ccccc12
INCHI=InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)
INCHIAUX=MPMKMQHJHDHPBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226919
SCANS=15436
26.117376	38.538498
37.007717	155.530304
38.01601	196.863495
39.023533	2006.246582
41.039013	3203.838623
41.044674	53.760685
43.018665	319.384186
53.038734	542.109253
68.050438	131.529343
69.033546	15856.980469
69.043213	135.809967
70.041557	87.44294
80.04882	205.669464
81.033638	422.751801
84.044777	618.905884
86.060226	1274.418213
87.043854	1604.901855
89.038284	1987.775635
95.06102	57.306801
96.044128	482.738434
98.059708	1501.033081
99.000694	210.343658
99.043343	368.288666
104.070915	69.726746
109.074913	235.163879
110.082901	146.740891
112.03936	1166.21582
115.056038	42.648613
124.039139	1222.397705
124.953857	93.046799
125.01516	40384.671875
125.029007	291.032074
126.02961	107.502007
127.012146	4219.668457
129.071686	231.75618
130.051056	174.479874
130.07576	386.612305
133.01033	8102.778809
135.006607	90.234901
136.075775	207.336868
140.025467	86.412422
142.077438	106.049385
144.092865	270.744263
147.025818	101.054482
151.029907	139.710373
154.087189	1067.345459
160.918716	40.954205
160.932693	41.544945
160.967468	43.594013
160.976166	81.418594
161.005875	192396.703125
161.021149	4068.178223
161.180222	36.907143
161.373077	341.520508
161.380981	376.673767
161.512619	33.214371
161.815491	53.887978
161.909775	27.367653
161.931763	29.468931
161.983719	38.346107
161.994812	38.264549
162.018692	217.172546
162.067978	23.695301
162.078751	39.793308
162.119293	33.53817
162.266525	31.47386
162.311111	74.454872
162.365265	33.380386
162.667145	26.801451
162.974991	32.916943
163.001434	2978.821533
165.046722	1953.608032
165.103165	113.595352
166.087418	343.506165
177.046707	401.77829
179.063904	325.688293
181.060608	59.543716
181.097427	29.246328
182.099411	101.683945
182.105637	430.348022
183.08905	66.972527
183.113251	154.846878
184.096237	144.839706
193.041992	473.502197
195.03862	62.074924
196.069366	54.185406
199.106506	66.129173
205.04187	185.187424
208.053238	89.984634
210.051544	63.480377
210.068375	1554.654297
221.084045	161.611923
222.066345	241.989456
224.059479	55.870148
226.06192	115.301147
228.078781	2483.361084
230.06337	5542.374023
230.076035	397.242279
232.058441	42.646114
250.044983	401.888092
252.077133	39.784557
258.057709	192.816711
264.09491	45.7882
268.107056	54.783516
278.093872	936.621582
280.087616	72.509628
280.109344	32.657761
285.013763	1870.621704
289.107635	37.598724
290.095032	177.319733
296.105042	1564.774902
298.099213	241.241791
307.120453	1702.20105
308.105225	2033.218628
326.116364	231.934753
328.114594	25.630257
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226920
PEPMASS=502.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diaplasinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCc1c(-c2cc3c(cc2)cc(OCc2n[nH]nn2)cc3)n(Cc2ccccc2)c2ccccc12
INCHI=InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
INCHIAUX=BDPXZFKVHDEPIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226920
SCANS=15437
55.055164	122.79586
65.038246	749.138245
91.028358	76.055824
91.033691	89.081604
91.054161	67232.789062
91.066086	1189.226074
91.331299	178.409088
91.337303	144.975662
91.476112	31.272169
91.718239	55.013687
91.815254	35.483509
91.865585	20.442595
92.794754	20.08287
106.065811	306.033295
115.051445	28.572784
116.05938	82.203163
117.070595	170.463135
130.065948	709.34906
144.080383	189.791351
145.077072	90.140388
168.054718	217.024521
185.115662	48.541161
187.137451	111.78788
217.101089	76.678665
233.09729	55.873432
244.10939	147.973358
256.113953	378.942535
257.092346	130.660019
258.090454	315.695526
258.106445	129.999069
258.121002	58.070877
259.102203	117.616524
269.118652	61.041122
270.127686	280.376831
271.097015	116.282784
271.112549	82.144669
272.107544	869.773987
281.106476	70.133484
283.098999	730.597839
284.106049	1704.610107
297.115356	180.721634
298.123444	1062.743286
309.102844	256.863037
311.119568	117.025719
312.111023	609.282776
314.13504	38.378773
320.14444	66.752762
325.119568	89.239616
326.128632	637.512085
328.158295	42.219082
328.170471	1991.881592
335.165497	89.903412
342.183594	196.833633
343.181885	476.481537
348.137909	9333.668945
349.159576	116.031509
354.170715	87.392525
354.185333	2473.821533
361.146851	297.057648
362.153351	749.720459
363.149628	1169.580566
363.164459	107.59745
373.14325	253.696243
374.152374	1876.748291
383.19986	628.047424
383.216492	88.80101
386.154877	100.428917
388.171997	323.678619
389.17981	138.366165
400.159149	86.946808
402.159149	84.004692
403.167786	1296.263306
404.22168	49.372192
416.176331	301.93338
417.244171	95.720474
418.212952	115.765236
418.231445	113.126358
419.223846	10852.058594
419.24469	231.650375
420.24939	140.462067
429.237518	133.526505
444.23053	2437.498779
446.27301	148.037689
446.601471	10.703841
457.227661	163.400345
458.231537	126.542137
459.243866	203.791809
474.254333	3676.279297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226921
PEPMASS=542.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milbemycin oxime [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(C)C(=NO)C3OCC(=CC=CC(C)C1)C23O
INCHI=InChI=1S/C31H43NO7/c1-18-7-6-8-23-17-36-28-27(32-35)21(4)14-26(31(23,28)34)29(33)37-25-15-24(10-9-19(2)13-18)39-30(16-25)12-11-20(3)22(5)38-30/h6-9,14,18,20,22,24-26,28,34-35H,10-13,15-17H2,1-5H3
INCHIAUX=VDBGCWFGLMXRIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226921
SCANS=15438
39.023098	113.81588
41.03904	117.14254
43.018143	211.246048
55.017696	207.264343
55.054455	784.681213
65.039314	127.61013
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69.033775	385.886017
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70.066139	88.023659
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77.038864	344.185974
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81.032356	116.977898
81.069595	668.078125
83.049332	303.988861
83.085449	1885.868164
91.054176	693.249573
93.070114	1812.358765
94.084183	33.201221
95.048912	236.82019
95.085991	1338.789307
97.028107	148.437683
97.064392	343.498932
98.058327	90.345566
99.043968	328.442139
99.08065	41.631687
105.069473	939.112854
107.085503	1081.761719
108.052841	71.943375
109.031052	128.357376
109.063591	124.030167
109.101334	236.640228
110.059746	243.08934
111.080208	287.244904
113.058792	41.868675
117.071281	91.719902
119.049408	347.715698
119.085716	579.020752
120.079994	52.921707
121.053474	64.768661
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121.10144	231.189468
123.08078	170.012466
124.039589	64.247284
124.047951	38.378441
126.054512	112.726982
130.077911	66.987167
133.065033	195.733826
133.102768	333.088715
135.043289	138.202271
135.079803	36.07275
135.116379	1007.787964
136.037369	124.477661
138.053101	275.526428
141.068207	183.874268
145.101242	525.263916
146.056747	37.80283
147.080643	63.926445
148.119293	102.933243
151.074722	135.274338
153.127365	1504.155762
157.101212	168.25592
158.095322	48.305008
159.080399	105.842773
159.11673	180.934723
161.097717	64.145966
161.133591	48.906521
163.11084	173.700089
165.127426	91.291229
166.04895	75.586662
167.084747	78.928101
169.101364	141.296753
171.116104	201.663483
173.132889	179.139694
174.102219	84.874306
175.112442	139.837646
176.070206	30.305973
181.100052	82.930229
181.121902	91.595634
183.082352	49.204617
183.115479	115.98159
185.096497	114.251343
186.127869	70.746536
187.095505	34.706245
187.114883	188.885376
190.082977	62.556622
197.134491	87.888565
200.106674	210.196304
202.123413	95.090714
203.103516	177.094284
211.148758	34.064934
213.113052	54.455101
213.164185	94.923965
228.102142	91.802048
232.17659	92.103897
236.09079	56.396732
246.11142	64.420372
264.122162	103.296738
274.106689	309.009796
299.169739	53.743755
333.234833	69.005096
373.185303	31.432617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226922
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pridinol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
INCHIAUX=RQXCLMGKHJWMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226922
SCANS=15439
20.532434	34.22224
23.177107	39.359741
38.015747	97.013725
39.024185	140.527588
41.039398	538.232422
42.034317	715.767029
42.284153	33.632038
44.049839	1073.090332
44.056076	66.759682
53.038349	98.383171
55.054501	5110.553223
56.049839	506.495667
67.054184	63.601734
69.070137	2065.889404
70.05098	38.846855
70.06517	8203.011719
77.038528	339.82019
81.069138	56.670998
83.073166	650.133789
85.597427	32.645515
91.05426	153.290543
96.081299	1056.497681
97.943733	60.329647
98.027435	56.895275
98.058029	37.608051
98.076965	81.538536
98.085999	213.858505
98.096588	102171.390625
98.1082	1490.516846
98.259766	27.668707
98.384537	175.843384
98.390457	118.802536
98.477875	32.373936
98.547707	41.287941
98.567902	17.607183
98.576546	22.082649
98.628853	19.84621
98.65387	39.802677
98.688957	34.033527
98.737099	44.533298
98.769241	34.586292
98.783653	20.220327
98.809753	16.599325
98.87336	38.375221
98.878319	13.995566
98.884567	35.211235
98.895256	16.129278
98.991295	25.999052
99.007492	24.324028
99.019356	14.535874
99.064751	18.095196
99.093544	280.999359
99.168938	29.267925
99.24971	17.273207
99.268898	27.719206
99.342049	13.011719
99.347664	21.301832
99.416145	33.008381
99.840637	22.133827
100.208092	19.667921
103.05526	292.089935
105.033249	587.40033
115.054596	103.823654
193.09642	85.133835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226923
PEPMASS=508.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxaflumazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1
INCHI=InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2
INCHIAUX=GXCXYCOOYDMQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226923
SCANS=15440
58.066532	98.0
70.065323	449.0
81.955254	155.0
82.064774	108.0
87.044075	540.0
97.07653	92.0
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101.060226	230.0
110.096329	115.0
111.091446	512.0
113.106812	219.0
113.110428	122.0
126.702545	131.0
132.327164	12.0
142.413101	11.0
200.152405	137.0
215.171478	121.0
248.069916	118.0
274.502716	55.0
280.040649	4607.949219
280.054932	75.0
280.09436	57.0
281.054077	107.12796
282.288208	61.0
284.281403	54.0
285.803467	31.0
358.13916	101.0
406.13089	76.0
406.157471	1139.578735
406.181549	102.0
408.149628	110.0
408.187683	94.0
408.330505	23.0
508.229065	611.0
509.209412	71.0
510.699036	43.0
654.177002	78.0
794.266296	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226924
PEPMASS=427.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162820 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1
INCHI=InChI=1S/C19H14ClF3N2O2S/c1-10-16(9-27-13-6-7-14(17(24)26)15(20)8-13)28-18(25-10)11-2-4-12(5-3-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,26)
INCHIAUX=PDJVTDMUFGCKJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226924
SCANS=15441
44.013645	146.328674
44.979527	2837.595703
58.995117	509.536957
70.995186	2286.04248
85.010971	11000.675781
85.022095	85.906082
86.018463	830.236755
87.008812	236.384277
121.04232	68.271004
129.004379	133.739624
129.009933	1002.821777
131.007935	102.558029
147.026505	294.230438
154.989594	6898.576172
156.987015	1178.076538
172.015945	5869.520996
172.038422	433.404846
172.046936	211.904953
174.013123	930.744751
183.042984	21.326374
184.045181	28.680956
188.05365	2501.816406
188.999832	342.275177
255.983643	22.026178
256.040497	40846.027344
256.060242	79.713547
256.548767	29.968185
257.071198	20.380049
257.570038	10.882565
258.035736	955.792969
258.068542	72.768028
258.207916	31.625587
258.687073	14.843226
427.301239	314.406433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226925
PEPMASS=502.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diaplasinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCc1c(-c2cc3c(cc2)cc(OCc2n[nH]nn2)cc3)n(Cc2ccccc2)c2ccccc12
INCHI=InChI=1S/C32H31N5O/c1-2-3-5-13-29-28-12-8-9-14-30(28)37(21-23-10-6-4-7-11-23)32(29)26-16-15-25-20-27(18-17-24(25)19-26)38-22-31-33-35-36-34-31/h4,6-12,14-20H,2-3,5,13,21-22H2,1H3,(H,33,34,35,36)
INCHIAUX=BDPXZFKVHDEPIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226925
SCANS=15442
25.014097	11.0
25.519356	11.0
25.764313	20.0
29.780989	11.0
39.275219	11.0
39.828358	11.0
47.987103	11.0
48.633354	11.0
54.839375	11.0
60.008171	11.0
73.269279	11.0
73.597679	84.0
81.251541	11.0
91.054276	3670.0
94.147934	52.0
95.60125	11.0
105.520676	11.0
106.065086	98.0
107.524216	20.0
109.103203	108.0
114.513481	11.0
115.053627	103.0
115.65921	11.0
116.193581	11.0
129.373611	11.0
133.558578	11.0
136.23642	11.0
142.066574	107.0
142.690628	11.0
147.47287	20.0
149.955093	11.0
154.262985	11.0
169.084976	119.0
177.125168	225.0
177.934723	21.0
210.615768	11.0
212.910446	20.0
242.608643	20.0
257.093018	114.0
258.780548	11.0
270.171661	26.0
272.271973	52.0
272.448242	11.0
273.109711	74.0
279.650299	11.0
284.105682	161.0
296.723114	11.0
297.110107	72.0
305.322937	11.0
317.349701	11.0
319.839111	11.0
323.060516	20.0
326.127869	89.0
328.168671	255.267441
334.161011	24.0
334.979767	11.0
340.37677	70.0
343.170013	86.0
344.145386	107.0
345.875336	11.0
347.158813	87.0
348.13739	450.0
349.17215	81.0
351.076508	11.0
352.944733	11.0
354.176239	104.0
354.185089	126.0
359.162354	112.0
361.14743	125.0
361.625153	11.0
363.145355	189.0
368.204681	146.0
369.299469	11.0
374.151825	201.0
375.168945	59.0
376.158264	107.0
383.193939	142.0
388.159851	31.0
388.172211	74.0
389.649658	11.0
399.147186	51.0
401.161072	76.0
402.143127	38.0
403.170563	118.0
416.173767	152.0
418.960938	30.0
419.166718	85.0
419.212982	247.0
419.227356	617.0
419.239868	103.0
422.256104	85.0
422.374207	15.166667
432.236542	126.0
443.236755	11.0
444.237183	198.0
445.362122	47.0
446.237579	72.0
446.250854	132.0
452.249603	11.0
459.977783	11.0
460.651733	11.0
460.732635	11.0
474.260193	313.0
500.334869	121.0
503.448822	77.0
519.582275	20.0
534.131836	11.0
545.403259	84.0
559.408203	34.0
561.401062	65.0
565.924133	11.0
627.437134	20.0
654.719421	20.0
820.074646	20.0
1133.651855	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226926
PEPMASS=453.884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162731 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc1)c(Br)cc(Br)c2OC(=O)c1ccc(Cl)cc1
INCHI=InChI=1S/C17H10Br2ClNO2/c1-9-2-7-12-13(18)8-14(19)16(15(12)21-9)23-17(22)10-3-5-11(20)6-4-10/h2-8H,1H3
INCHIAUX=UXLXVDHDZRBQOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226926
SCANS=15443
21.013277	37.0
48.274761	11.0
74.018631	128.0
88.169945	85.0
104.852196	56.0
107.692032	82.0
110.905319	30.0
111.000046	4101.376465
111.007889	80.0
111.785339	29.0
112.997063	533.147888
121.039314	105.0
129.009918	819.0
133.304581	103.0
138.903824	113.0
138.994568	24540.134766
139.008057	871.289185
139.569153	66.0
139.795609	56.0
139.838318	52.0
139.959076	25.0
140.161682	26.0
140.191422	54.0
140.673477	27.0
140.720062	28.0
140.82814	26.0
140.919479	25.0
140.960495	29.0
140.990829	2930.0
141.004898	263.916656
141.219818	34.0
141.242218	13.0
142.038498	20.0
288.651581	11.0
456.387299	27.0
456.615509	33.0
543.457336	11.0
615.39801	11.0
1083.27832	88.0
1290.591187	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226927
PEPMASS=397.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cercainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC
INCHI=InChI=1S/C22H40N2O4/c1-6-23(7-2)14-16-26-18-20(27-17-15-24(8-3)9-4)19-28-22-13-11-10-12-21(22)25-5/h10-13,20H,6-9,14-19H2,1-5H3
INCHIAUX=ZUOZQEHRRLAEBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226927
SCANS=15444
23.25913	32.057339
44.049664	1966.369263
44.054943	83.871857
45.864693	12.444619
58.067127	93.852859
70.065536	265.406342
72.08075	5228.452148
72.089569	115.64875
72.095612	52.771175
72.88163	15.515606
86.096085	201.440323
99.104126	28.392273
100.112206	16116.938477
100.123245	123.031685
100.761314	24.743097
106.015816	10.093781
118.12307	34.241756
150.065109	35.061192
397.306458	754.95575
398.305054	103.163353
666.490479	10.145909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226928
PEPMASS=288.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)
INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226928
SCANS=15445
40.280132	10.62521
42.034946	276.063843
44.049755	776.517639
44.053638	96.278984
50.015442	194.405029
71.049461	79.522682
71.060364	16064.52832
71.069984	121.127731
78.033783	16319.053711
78.043709	65.986557
80.049431	1126.44043
96.04438	2166.774658
106.028351	2912.577393
111.000511	203.420166
124.040092	125.099167
125.017418	112.722694
138.994522	1429.00647
139.005646	264.030243
140.992203	103.751259
158.083374	399.670593
167.0737	1007.405151
187.835861	16.2521
192.069839	95.245377
202.042999	344.461609
205.078232	85.747902
207.09082	136.351273
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218.037308	3388.993896
234.101776	876.938965
234.109802	169.339508
235.109116	1473.70874
235.123383	187.897476
270.078644	657.043701
292.13092	10.62521
803.44635	10.62521
867.147644	10.62521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226929
PEPMASS=403.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226929
SCANS=15446
54.034115	450.00946
55.937038	11.623931
73.010452	58.552841
74.00573	397.026093
83.059753	82.515442
86.005798	291.786316
87.014305	136.744171
89.034813	46.327888
91.056557	72.747314
100.021942	225.386398
114.023796	135.788925
127.031631	257.841461
128.040695	569.826843
129.048569	1068.805298
141.069977	1011.277771
143.026215	67.267799
143.030762	79.406715
167.073105	3443.236084
167.086029	204.155289
168.08049	8314.610352
168.093414	47.049416
168.106934	55.028584
190.993927	210.932343
196.012222	22.871906
196.039917	91.364464
196.056625	91.241859
196.075821	61242.832031
196.093338	608.262146
196.483078	51.178665
196.491257	24.043476
196.75058	32.739845
196.870743	19.420906
196.877853	12.074383
196.911758	18.305754
197.212875	19.219038
197.250366	21.345863
197.449707	44.49353
197.664459	36.070305
197.785019	44.965794
197.955139	23.123035
198.493378	15.359489
199.247742	25.490807
208.02037	1332.309082
281.074036	94.392799
294.103729	115.334793
322.101776	235.866318
324.110535	93.806129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226930
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raubasin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
INCHIAUX=GRTOGORTSDXSFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226930
SCANS=15447
42.034294	536.411072
44.049889	781.779297
55.018162	166.927628
55.053818	499.258514
56.049446	866.996765
58.065334	212.044022
68.050369	114.947998
77.038055	367.898041
77.047539	56.606827
78.032532	79.134544
79.054016	582.801758
80.048843	115.934227
81.069084	739.72699
82.02874	129.886459
83.012779	118.41983
90.045853	70.490509
91.053902	979.200867
95.049065	627.820496
96.08065	162.330048
103.053795	340.482025
105.070427	121.006805
107.050232	228.062973
108.080254	496.882172
109.028915	414.842651
109.064362	127.661568
115.05407	1703.109131
116.050423	165.68187
117.058022	436.838348
117.070114	4823.510742
121.065674	310.82489
123.044754	93.050201
124.039627	1128.563354
124.052338	71.300499
127.053917	1667.62793
128.049271	353.621063
128.055542	57.601379
129.069336	595.063171
130.06514	1233.114014
130.074493	64.063698
132.045471	80.381248
132.082642	98.356491
135.043442	202.787933
136.076462	175.559387
137.058929	127.648705
143.073273	2497.197998
143.086411	201.950638
144.07016	284.44986
144.080658	49262.890625
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252.1595	95.363014
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321.150787	83.230721
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336.162506	196.711411
353.171997	270.650665
353.186096	3431.570312
354.185638	49.078003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226931
PEPMASS=531.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-83698 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226931
SCANS=15448
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334.213043	96.873009
531.315918	255.052399
532.3255	58.751328
533.322693	35.337475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226932
PEPMASS=553.301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BB-83698 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2cc3c(cc2)OCO3)CC1
INCHI=InChI=1S/C28H42N4O6/c1-28(2,3)25(29-26(34)22(17-32(36)18-33)14-20-6-4-5-7-20)27(35)31-12-10-30(11-13-31)16-21-8-9-23-24(15-21)38-19-37-23/h8-9,15,18,20,22,25,36H,4-7,10-14,16-17,19H2,1-3H3,(H,29,34)
INCHIAUX=IBEANEPZNLVRRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226932
SCANS=15449
135.042892	633.758545
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356.218658	11.116176
553.295776	91.544769
553.303833	53.329395
553.31781	27.879686
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226933
PEPMASS=497.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-03814735 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
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INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226933
SCANS=15450
319.133057	30.292978
321.106781	165.503067
437.170868	332.978027
457.180695	64.155258
469.160156	51.422913
476.30304	10.962166
477.17981	500.109955
497.185638	376.72171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226934
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-03814735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC(=O)N1C2CCC1c1c2ccc(Nc2ncc(C(F)(F)F)c(NC3CCC3)n2)c1
INCHI=InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)
INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226934
SCANS=15451
34.358616	25.441441
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455.199799	47.065754
475.205536	90.209061
476.202301	52.228291
476.211182	74.712555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226935
PEPMASS=286.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CyPPA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(NC2CCCCC2)nc(-n2nc(C)cc2C)n1
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INCHIAUX=USEMRPYUFJNFQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226935
SCANS=15452
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226936
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=50SF8H9DCZ [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cc2c(cc1)OCc1c(cccn1)C2=CCCN1CCC(O)(c2ccc(Cl)cc2)C(C)(C)C1
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INCHIAUX=ZGFJFBOLVLFLLN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226936
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171.079071	56.919842
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191.063614	63.762947
192.057983	610.971191
193.066574	70.729012
193.077789	1424.871704
194.053757	151.27713
194.095337	90.307236
195.071869	116.31443
204.079971	67.787453
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217.08989	48.230034
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220.075653	83.821701
220.113708	89.428169
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222.108124	44.084579
233.120529	75.757088
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236.106979	3585.773926
236.117691	198.443375
238.117813	52.297916
246.128479	80.273537
248.106567	107.832863
248.141968	380.253418
250.124924	123.724228
252.115372	484.928894
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256.133911	100.881447
258.127594	88.865913
260.108154	44.514423
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262.121094	225.048859
263.131195	47.890484
264.137726	64.662331
274.115723	57.955143
276.128845	46.693214
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278.128235	85.908157
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278.154816	261.832947
280.123657	64.283409
294.137146	46.707085
294.141113	55.627125
294.149567	3617.884277
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305.164978	801.578491
305.176331	58.751198
312.160553	528.871155
321.197327	86.100845
323.173798	271.739258
333.197266	272.903931
343.178741	54.124214
345.188477	63.210331
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351.206726	57.723488
361.226654	273.493774
361.238464	53.554195
363.206238	511.902008
379.237579	88.965828
457.205322	55.870869
485.234619	57.227089
497.235748	7550.860352
500.234589	84.983025
515.246643	7060.81543
515.273438	49.977753
517.237854	166.229965
533.236328	91.668831
533.256836	10279.196289
533.280701	73.441963
535.231384	67.816589
536.252625	54.370754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226937
PEPMASS=403.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pritelivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(S(N)(=O)=O)sc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)n1
INCHI=InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)
INCHIAUX=IVZKZONQVYTCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226937
SCANS=15454
54.033947	442.725311
74.006012	172.847931
78.033607	409.218933
83.060501	277.975555
86.005806	406.199219
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88.001968	94.102386
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100.021591	566.966797
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127.032555	530.549927
128.040039	1466.582642
129.048355	1593.980957
141.070084	949.052734
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167.072876	6128.019531
167.101761	39.141171
168.057358	19.425192
168.067566	85.878273
168.080536	11009.173828
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190.995041	215.744675
195.900192	58.942051
195.992538	21.172581
196.028198	149.809448
196.04007	46.093277
196.076035	85875.890625
196.093185	941.652588
196.103729	55.080185
196.190796	62.527004
196.483261	69.914345
196.491943	57.479355
196.874191	40.288918
197.039124	67.576614
197.06636	164.637009
197.106277	27.835463
197.134949	21.74403
197.143738	20.502136
197.193848	25.511633
197.33287	24.11425
197.537003	15.297358
197.566849	39.722038
197.797577	22.73411
198.325302	19.280266
208.021729	1560.869751
294.106384	68.195732
322.100647	187.85083
323.10379	67.363518
324.116333	196.880188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226938
PEPMASS=296.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pridinol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2
INCHIAUX=RQXCLMGKHJWMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226938
SCANS=15455
39.023937	174.284012
41.038387	438.758331
42.034088	746.769165
44.049995	1428.462769
44.054134	92.610863
55.054508	4609.410645
55.060719	62.193283
55.540516	13.86208
56.049919	341.611481
69.069969	2088.20459
70.048248	71.900917
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70.697006	12.090739
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79.052757	114.442345
83.073624	497.959198
91.054153	207.20607
96.080757	809.43219
97.904495	89.46875
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98.007278	19.367388
98.032761	54.841946
98.050056	127.787773
98.058929	23.041952
98.071465	59.581074
98.084457	124.155403
98.096619	96962.929688
98.108772	1220.699341
98.176926	12.249808
98.18306	17.692566
98.190842	31.29035
98.384499	143.803787
98.390625	82.71067
98.506447	13.809556
98.650078	17.810617
98.660744	13.545075
98.770416	20.734024
98.800781	16.367748
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99.093216	414.545471
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99.333168	15.032729
99.365944	16.404221
99.837639	13.557199
103.054581	300.914093
105.032707	631.166016
115.053871	61.434937
165.0681	44.138359
167.086792	86.03566
181.101471	76.222748
193.104187	135.868896
278.189545	25.07585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226939
PEPMASS=508.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxaflumazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)c1cc2c(cc1)Sc1ccccc1N2CCCN1CCN(CCC2OCCCO2)CC1
INCHI=InChI=1S/C26H32F3N3O2S/c27-26(28,29)20-7-8-24-22(19-20)32(21-5-1-2-6-23(21)35-24)11-3-10-30-13-15-31(16-14-30)12-9-25-33-17-4-18-34-25/h1-2,5-8,19,25H,3-4,9-18H2
INCHIAUX=GXCXYCOOYDMQOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226939
SCANS=15456
41.038769	57.450336
42.035164	88.808357
56.049927	99.598526
58.065632	77.747833
59.048977	341.272278
68.04921	119.404839
70.065224	2616.92041
70.074059	64.442986
71.073174	63.700359
80.050652	54.498783
82.065331	273.894562
83.060516	357.932312
83.074516	59.69239
84.041611	51.679432
84.080887	364.706238
86.098473	61.360989
87.043953	3459.459717
87.051781	40.498596
94.065002	45.826862
96.068672	200.41774
96.081039	1445.087769
97.076256	721.34845
97.08844	49.110302
98.083809	2916.399658
98.094322	80.552933
99.079941	64.161415
99.101845	54.560303
100.112862	86.231201
101.05954	1350.418701
109.076981	60.172943
110.084816	23.836962
111.091637	3196.398926
111.103714	23.161768
113.10743	3247.429443
114.114281	124.519653
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124.09938	426.719452
125.099052	38.406406
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137.106781	76.347298
138.112152	37.923595
139.122955	637.402954
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144.102051	44.572903
200.153488	50.296467
201.15596	39.783127
211.045258	66.352348
211.144165	37.223373
213.15889	135.59288
215.176437	170.951965
241.191025	1197.652588
247.056595	37.455765
248.064697	186.230652
248.069229	666.341187
260.035187	94.331192
279.818695	51.037415
279.95752	49.627525
280.00415	27.178698
280.014099	26.500278
280.024078	108.63678
280.040253	43616.414062
280.061432	251.102753
280.184631	33.977661
280.566711	28.091619
280.9823	12.022592
281.027557	40.741718
281.123322	15.255374
281.335541	12.575165
281.372437	12.891707
281.390778	17.009689
281.573822	11.545005
281.739868	16.562256
282.034851	921.2323
282.049988	192.020996
282.785919	14.752646
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306.054199	83.383476
308.071014	24.02309
386.149902	122.399643
391.117798	34.140099
391.130859	73.578522
406.155884	8413.329102
406.180267	72.23748
406.207428	29.822298
407.175781	38.909412
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507.898132	25.91197
508.224426	6741.118164
508.24234	99.056648
508.250763	91.075027
509.247528	38.102749
510.213013	50.964432
510.221039	183.742294
510.240479	20.580496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226940
PEPMASS=427.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162820 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(COc2cc(Cl)c(C(N)=O)cc2)sc(-c2ccc(C(F)(F)F)cc2)n1
INCHI=InChI=1S/C19H14ClF3N2O2S/c1-10-16(9-27-13-6-7-14(17(24)26)15(20)8-13)28-18(25-10)11-2-4-12(5-3-11)19(21,22)23/h2-8H,9H2,1H3,(H2,24,26)
INCHIAUX=PDJVTDMUFGCKJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226940
SCANS=15457
39.023281	121.539078
41.039631	176.032471
44.013298	162.519424
44.979599	2915.427246
44.984493	56.094799
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53.038864	72.08461
58.994972	533.917603
70.995041	3786.363281
85.010612	12103.081055
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111.000938	96.552704
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147.02684	382.759125
154.00444	104.831032
154.989487	7858.039062
154.998459	136.245926
156.857285	45.039242
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172.016129	7158.433594
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183.042084	311.663391
188.052719	3202.240723
188.997925	320.118622
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190.046066	150.231506
224.067886	286.383179
256.040375	50110.648438
256.058197	277.077118
256.505005	22.682636
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257.024109	76.853729
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257.202332	40.02562
257.283844	12.630053
257.421936	28.234941
257.513733	39.25827
257.807617	14.457872
257.947571	31.651787
258.036926	985.468262
258.331268	10.792215
258.342194	20.239433
258.447357	29.179726
260.040833	58.828194
427.30249	389.568146
429.318268	58.618176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226941
PEPMASS=397.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cercainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOCC(COc1ccccc1OC)OCCN(CC)CC
INCHI=InChI=1S/C22H40N2O4/c1-6-23(7-2)14-16-26-18-20(27-17-15-24(8-3)9-4)19-28-22-13-11-10-12-21(22)25-5/h10-13,20H,6-9,14-19H2,1-5H3
INCHIAUX=ZUOZQEHRRLAEBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226941
SCANS=15458
44.049839	2569.665283
58.065987	213.418304
70.065826	200.708817
72.080688	6667.528809
72.08931	172.986313
74.097115	65.391533
78.936371	48.182343
86.096497	280.105133
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100.112114	23574.490234
100.122726	206.350189
100.652893	34.194565
100.942459	39.392555
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101.183754	21.004025
109.538696	15.038052
163.075089	91.236923
397.306213	1023.791565
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226942
PEPMASS=288.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazadrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=NCCN1)(c1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C15H14ClN3O/c16-12-6-4-11(5-7-12)15(20,14-18-9-10-19-14)13-3-1-2-8-17-13/h1-8,20H,9-10H2,(H,18,19)
INCHIAUX=DITYEPYMBCHKLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226942
SCANS=15459
42.033844	229.845444
44.04982	704.385498
50.015476	135.359238
51.02317	416.307587
71.060349	17236.404297
71.066734	145.82016
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78.03373	19405.474609
80.04911	831.2995
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124.039505	153.966202
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156.066864	70.014023
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192.068344	60.821274
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202.044296	170.217285
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218.037048	3301.623779
220.032852	46.664951
234.101807	753.604431
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259.063843	80.071884
270.08252	658.976624
271.067139	79.822922
288.090698	66.068977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226943
PEPMASS=353.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raubasin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12
INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
INCHIAUX=GRTOGORTSDXSFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226943
SCANS=15460
42.034176	431.633575
43.017101	43.087532
44.049664	448.745514
51.022388	77.995033
53.038368	74.617241
55.055382	467.142059
56.049454	944.991028
58.064938	126.530289
66.0355	181.07811
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68.049904	249.156387
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91.054436	1071.150024
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93.069931	78.692497
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95.049019	360.003174
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103.053886	312.881683
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226946
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CHARGE=1
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SPECTRUMID=CCMSLIB00016226946
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYYNGWLOYLRZLK-UHFFFAOYSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226947
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226948
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=USEMRPYUFJNFQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226948
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016226949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226949
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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182.016129	482.420532
195.995682	566.28894
209.029221	86.598236
224.025208	218.217148
226.023315	90.136963
295.027954	440.801605
297.02002	64.82132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226951
PEPMASS=476.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Flucloxacillin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c(-c2c(F)cccc2Cl)no1
INCHI=InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)
INCHIAUX=UIOFUWFRIANQPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226951
SCANS=15468
65.673454	10.308344
107.088097	12.867503
182.024826	54.991467
276.037659	10.594543
317.009247	102.865311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226952
PEPMASS=296.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72821-05-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1
INCHI=InChI=1S/C14H25NO2Si2/c1-16-14-8-6-7-13(9-14)10-15-11-18(2,3)17-19(4,5)12-15/h6-9H,10-12H2,1-5H3
INCHIAUX=CUYLJVJMQPPTOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226952
SCANS=15469
50.015621	93.727615
59.030949	204.519821
65.038528	1583.471924
73.047142	1590.259033
77.038673	5035.13916
77.048538	76.509773
78.046227	1968.362549
88.057777	160.317947
91.05394	13513.146484
91.062042	223.399536
93.07103	236.789032
100.00386	64.915627
100.056824	42.924927
103.053604	201.162506
105.017975	89.315887
106.040894	1062.796021
115.003036	4365.274902
118.013588	901.143738
118.998405	350.41684
119.03418	2793.955078
119.046402	98.985207
121.030739	85.899467
121.049194	31.661718
121.064667	27323.771484
121.075569	147.696442
131.034164	566.276062
131.999847	47.055714
132.029221	44474.628906
132.042831	466.627747
132.362793	35.917679
133.013153	3443.391846
133.04982	1783.112915
133.524811	33.42651
134.011108	317.358154
134.026352	1004.433228
136.023773	134.969467
136.11142	10.918171
137.008881	118.572929
144.02919	166.871338
146.045212	6174.035156
146.059921	17.538172
147.066162	1742.344727
148.042511	70.205956
149.044693	1524.968628
150.039795	11580.291016
150.057495	125.551712
151.023758	1128.7052
151.050629	40.172012
152.036972	29.646935
158.045135	113.284584
160.060501	4959.04834
160.125061	10.144922
164.058517	190.923447
168.05127	572.137756
172.057739	247.292969
174.07666	9577.459961
174.091278	114.512184
176.054962	54.578125
178.07164	398.318268
280.117737	535.732971
296.151245	2334.927246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226953
PEPMASS=413.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226953
SCANS=15470
38.016113	44.715755
38.771633	32.596821
42.035595	122.151039
44.049385	169.103195
51.022675	117.908905
53.038357	73.993225
55.054665	138.259979
56.049541	294.411133
56.055061	114.740746
63.022648	42.987972
65.038712	895.245239
67.04213	132.035034
67.054169	265.27417
68.04969	141.004608
69.057533	94.928253
69.070107	97.819077
70.065536	103.91996
77.038414	906.248474
79.053688	247.832077
80.049591	183.851608
81.070793	74.828735
82.06514	1524.816528
83.062317	90.872795
84.079887	359.260773
90.822968	34.824387
90.989891	47.111828
90.993927	41.695484
91.010406	34.963253
91.016914	51.624786
91.023392	86.078499
91.053986	35397.195312
91.065529	303.575806
91.330605	51.34256
91.337334	20.873955
91.994652	21.301682
92.190613	16.06255
92.918907	23.923521
93.057205	100.084122
93.069939	7489.94873
93.079132	43.450352
94.065956	377.276489
95.04921	64.344284
96.080498	4394.007812
96.097099	31.237806
97.076721	213.159073
98.095612	486.667419
103.054192	226.113663
105.070724	188.010986
107.048401	176.810883
107.075859	65.861641
108.080841	381.167084
109.064568	805.106262
109.076965	62.133781
111.101791	48.598042
115.054031	129.356522
119.060387	1231.957397
119.071114	49.483673
121.035614	21.755875
121.064659	36088.367188
121.071877	50.261551
121.077942	261.368622
121.162315	18.791742
121.726776	21.279099
121.893089	20.481239
122.022469	30.443298
122.318634	20.887949
122.537354	24.090033
122.672752	21.203428
125.107323	322.710449
129.069687	206.322433
131.086578	35.469521
132.08287	41.567554
136.075714	183.923187
143.08461	63.41819
152.060913	963.554321
153.072876	62.581539
155.085648	57.996372
165.070053	907.138855
167.08522	13994.21875
167.098969	155.314133
170.098846	56.579449
172.110489	64.3218
174.127701	55.216881
178.080139	76.197845
179.085037	121.967667
181.101105	441.690338
185.123322	24.119465
186.129974	55.516788
190.123291	57.032131
191.086197	104.883858
193.10022	67.057251
196.112701	47.348042
198.127182	173.798126
202.126099	83.381516
208.113251	74.412979
209.095245	84.556976
216.138412	340.118896
217.102066	38.793709
220.113266	37.949657
226.122391	928.164734
229.148911	102.838814
230.112244	33.844627
231.148254	90.009537
233.165024	1095.523804
245.164673	113.430443
247.151199	55.975479
248.143311	100.509171
274.159088	105.985802
276.174805	2243.978271
287.142456	119.584084
316.170502	35.016285
342.186157	24.508574
396.232544	291.494049
413.055847	18.075075
413.258453	22503.822266
413.284546	115.284416
414.192993	18.2824
414.851746	16.215134
414.963104	28.274872
415.211884	16.800373
415.900269	19.537363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226954
PEPMASS=486.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226954
SCANS=15471
242.441574	10.743222
357.100372	4121.21582
442.150757	86.390778
486.142395	1342.743652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226955
PEPMASS=464.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226955
SCANS=15472
39.022995	100.71875
60.055984	120.70047
77.039619	139.736038
79.05365	138.454041
81.069572	111.800804
82.028191	225.540268
84.044243	371.789642
85.011948	160.626022
85.025574	178.657974
91.053902	326.969055
93.06884	259.238312
95.060326	133.236191
97.039902	237.557999
99.026199	304.224701
105.069778	472.072296
108.054565	90.354095
111.026016	2526.135498
111.032631	166.584412
111.042244	128.750122
113.022263	26.073242
122.069939	109.477112
123.05545	414.161621
125.041847	1811.127686
127.059898	114.564117
135.055389	214.537994
138.038376	50.115978
139.060959	3381.85083
139.076492	88.00631
140.061157	63.041237
149.043304	130.278687
151.019684	131.546112
151.053253	52.202896
151.059341	661.501099
160.049377	107.315147
163.05925	2098.300049
165.07634	1366.962402
171.081039	54.56266
173.083939	49.873516
174.06694	72.04789
175.061661	239.0495
176.069595	567.783447
177.076782	16183.84375
177.088043	244.072388
178.097549	99.385742
179.09256	141.712158
189.077057	195.069427
191.093414	1119.599121
195.033249	111.984009
203.092453	397.588715
209.047546	48.209225
211.084885	108.351189
213.075897	236.650314
213.103516	91.282043
215.095444	175.952026
219.092438	86.222687
229.107468	257.771149
231.120346	126.087151
233.046982	90.76992
243.123199	81.773064
246.104904	100.37381
255.124619	1619.956421
261.082672	109.305855
273.117859	83.973892
289.111908	23659.054688
289.130341	179.821304
290.300812	19.651358
291.106201	422.168884
291.113586	356.244446
316.121887	283.608398
316.940002	22.345018
317.106415	28046.632812
317.344543	24.059082
318.143738	42.194294
318.417023	43.491207
318.431	48.379299
319.103973	397.282196
319.653168	32.264809
335.116669	3073.067871
336.111603	131.182861
418.153625	1637.237427
446.148285	833.904846
447.134491	97.433907
464.159363	2657.023193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226956
PEPMASS=481.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226956
SCANS=15473
25.751484	11.0
27.974945	11.0
106.056541	11.0
132.044968	89.0
136.683578	11.0
140.01059	25.0
140.016159	200.0
173.06813	559.345215
173.073013	428.654755
195.05542	118.0
196.022568	92.0
196.058136	215.0
196.070938	52.0
228.845139	11.0
254.106689	92.0
255.515671	11.0
275.025116	11.0
277.107544	24.0
302.430756	11.0
308.083954	634.363342
308.102783	95.0
312.080322	791.092773
324.110413	87.0
344.391937	11.0
352.06308	171.053772
352.072357	489.576752
352.081482	127.369476
352.091339	66.0
353.061615	44.0
357.870514	11.0
416.597015	130.0
440.089935	56.0
446.189911	11.0
481.113373	253.850876
602.682739	11.0
698.490906	11.0
732.500916	11.0
931.18634	11.0
954.294678	11.0
965.310791	11.0
1175.316162	11.0
1221.96875	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226957
PEPMASS=459.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226957
SCANS=15474
35.462795	11.0
58.715599	11.0
91.445442	11.0
99.045067	82.0
100.43322	11.0
106.061394	76.0
114.031151	51.0
114.790489	62.0
132.044495	302.0
132.055801	49.0
133.086563	11.0
139.370163	11.0
140.017197	1483.0
140.691605	20.0
145.033554	11.0
148.343369	11.0
169.930939	72.0
173.071274	6922.492188
173.084061	83.0
174.095947	23.0
174.631027	14.0
252.971298	11.0
312.079773	1699.262817
312.099304	12.0
312.54895	37.0
314.019531	26.0
340.555328	11.0
417.870636	11.0
498.37854	11.0
518.235413	11.0
696.38385	11.0
822.359436	11.0
935.178162	11.0
1270.156006	12.0
1272.261597	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226958
PEPMASS=481.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spirofylline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c2c(ncn2CC(=O)N2CC3(CCN(CCc4ccccc4)CC3)OC2=O)n(C)c1=O
INCHI=InChI=1S/C24H28N6O5/c1-26-20-19(21(32)27(2)22(26)33)29(16-25-20)14-18(31)30-15-24(35-23(30)34)9-12-28(13-10-24)11-8-17-6-4-3-5-7-17/h3-7,16H,8-15H2,1-2H3
INCHIAUX=DSRGPEAMMDAUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226958
SCANS=15475
48.048546	33.990742
51.022636	236.580856
56.050743	90.394135
56.204014	75.883522
60.128277	35.665779
67.053925	332.819885
69.069283	83.652122
70.06591	82.803314
77.038773	6993.579102
79.016457	91.212532
79.033119	84.69384
79.054054	11184.154297
79.065559	56.283241
80.064682	66.636711
81.044678	98.905251
81.068703	52.007214
82.064949	628.831421
84.080566	222.120728
90.642616	35.641186
94.064079	182.855896
95.049927	62.730499
96.08049	2877.645264
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169.097458	1728.422729
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200.143372	2731.64917
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220.082458	907.420105
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222.095215	56.050789
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232.130188	56.04414
238.093582	80.33448
241.166	85.602959
257.165253	40.262611
261.129669	45.298706
261.159637	8654.075195
285.1362	117.408058
286.129974	118.647705
286.137482	105.358887
288.147797	130.361801
301.151062	187.461517
302.162354	38.894047
304.14035	3425.842773
304.164093	67.374046
315.156281	136.493423
325.131958	406.369049
333.163239	71.217949
333.170624	49.304531
345.167023	61.676289
377.162628	47.684933
380.211029	47.160469
389.157227	2336.98584
419.218811	758.410278
420.202026	1095.753052
437.22998	11730.698242
452.196198	178.922455
481.121094	64.563652
481.18631	54.232178
481.219757	22724.357422
481.373169	25.149473
482.260742	26.753607
482.587341	34.29744
482.673584	22.163652
483.20874	100.110535
484.435425	26.671925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226959
PEPMASS=373.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEDROXALOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)
INCHIAUX=MPQWSYJGFLADEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226959
SCANS=15476
44.052822	113.893745
51.023296	128.212769
55.017578	67.943985
65.037827	109.887466
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103.053551	148.862595
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107.048904	1364.261963
116.049332	864.161743
117.033112	232.66214
118.065697	617.674561
119.0494	1488.549194
119.085602	2445.2771
120.044098	554.952515
121.064842	475.087158
129.068909	326.731232
132.056381	361.149445
133.334244	35.249935
134.060059	3142.466797
135.043854	58720.5
135.686005	48.881184
135.898819	14.581261
135.985367	48.349911
136.232925	22.475006
136.537888	31.199949
144.043823	760.743286
145.065399	110.700073
146.059586	189.255966
147.044174	10665.90625
147.054245	146.531021
147.080231	3146.387207
161.059311	375.4245
162.054504	13483.486328
164.070221	7717.801758
165.054184	968.336548
172.076416	132.831192
177.09108	236.674698
179.08165	1674.885986
180.064026	16.162521
189.986053	48.350163
190.086334	8095.120117
190.103058	184.737503
207.112717	8515.606445
338.13736	2309.844238
355.166351	917.814087
471.118683	10.631248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226960
PEPMASS=501.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-1775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226960
SCANS=15477
42.034431	3837.134766
56.05006	1474.374512
58.065449	4294.458496
70.065033	13040.394531
70.07122	236.242416
72.080521	1438.080444
79.055481	211.8759
81.058693	101.459717
91.054535	870.130981
92.050201	229.615067
97.07724	729.726929
118.065125	3896.645264
134.094437	171.670883
135.092422	111.7267
136.074646	20.621025
159.092255	94.64595
160.085129	534.068848
176.131027	520.081299
227.094528	260.28595
357.146545	1044.1875
371.150848	654.850342
372.156006	1172.374756
383.198608	86.080742
384.161194	449.590027
385.16629	753.147278
399.178284	856.15686
400.226074	931.535828
412.188324	108.882042
424.187256	724.429199
426.203796	1514.134521
428.219604	4539.980469
441.26004	231.487122
442.187042	281.540649
442.222717	32941.859375
442.247162	89.29805
460.233307	5509.79834
481.242676	100.434792
483.262543	39515.523438
484.224457	284.996185
502.274933	984.044434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226961
PEPMASS=438.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226961
SCANS=15478
21.612848	11.0
23.647568	11.0
41.365246	11.0
44.112534	11.0
64.942863	11.0
79.382027	11.0
94.98143	11.0
100.04953	129.0
136.426636	11.0
162.556183	11.0
172.021561	11.0
194.453461	11.0
239.110107	68.0
331.846985	11.0
412.864349	11.0
416.715607	11.0
440.080048	11.0
567.163208	11.0
624.107666	11.0
659.420166	11.0
698.32489	11.0
755.738525	11.0
799.478577	11.0
854.024109	11.0
881.020508	11.0
900.426208	11.0
921.568359	11.0
1142.59436	11.0
1211.953125	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226962
PEPMASS=382.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226962
SCANS=15479
63.402893	11.0
65.541641	11.0
65.938957	11.0
85.769035	11.0
103.094925	11.0
173.334167	11.0
245.867508	11.0
248.762283	11.0
301.262878	11.0
382.956024	11.0
383.42334	11.0
423.82486	11.0
453.478302	11.0
462.986084	11.0
513.51239	11.0
651.362488	11.0
736.007751	11.0
1011.245789	11.0
1013.282471	11.0
1017.769104	11.0
1104.522461	11.0
1106.632202	11.0
1215.849243	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226963
PEPMASS=400.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226963
SCANS=15480
41.039612	136.527237
43.019241	104.973389
44.013729	265.454376
53.039181	97.96859
55.019611	226.393723
55.054646	280.914551
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81.060959	14.457785
81.069916	8320.086914
81.076057	284.775848
81.081436	14.933934
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83.085121	355.257843
84.081169	159.447205
86.060112	427.159454
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93.032272	61.567574
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95.048424	216.598434
96.044342	129.629471
96.087151	54.961384
99.080017	53.617359
105.069885	620.232178
107.049271	386.291138
107.08551	12515.188477
107.093842	84.357948
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115.054482	332.467743
117.069717	6255.524902
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119.086197	97.565491
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124.10994	146.423615
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144.101898	2359.083008
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150.090759	130.694473
152.106812	2362.013428
153.090927	1628.873413
162.091522	622.644287
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170.115814	45.628819
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180.102051	5256.759277
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181.082062	78.426628
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182.040894	14.433647
183.138046	364.770477
197.112457	51.980663
198.112381	637.502808
199.098572	180.142303
211.13237	2414.150146
211.143341	81.633598
225.106018	44.811268
225.111374	59.170929
229.142715	226.538635
239.125595	117.893875
256.154785	264.810394
260.164062	1051.351807
264.046326	10.847281
271.150726	96.505127
278.175323	5959.094238
278.194946	66.827538
278.876526	28.151062
288.160217	969.293518
306.169891	2962.583252
324.169708	85.04763
324.180328	3196.582764
354.226868	316.870148
364.214966	150.557144
382.222137	2301.889893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226964
PEPMASS=422.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226964
SCANS=15481
55.053791	63.258244
99.043091	201.853088
166.082947	107.407433
203.067947	267.027161
220.094131	102.673836
235.130035	66.089821
251.12764	95.419655
278.137024	353.962067
279.120392	17986.349609
280.498413	24.38117
301.129303	35.472389
302.169525	31.775482
302.177734	71.271217
346.16333	357.541473
380.203064	75.534477
405.208038	27.244682
422.181274	30.08143
422.215454	9227.141602
422.240875	170.88208
424.19101	62.576321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226966
PEPMASS=281.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120280-33-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1
INCHI=InChI=1S/C17H16N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-9,14H,10H2,1-2H3
INCHIAUX=IPASVSRDRRKZCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226966
SCANS=15483
24.529697	36.369148
39.023117	54.834099
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43.017376	50.384174
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80.06311	31.914017
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89.0382	87.768921
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90.047432	296.329895
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92.049561	1093.871094
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93.057259	1687.533081
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101.038536	86.252029
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115.054131	487.222656
116.049255	630.328003
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226968
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016226968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226968
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=JDXVNCOKDAGOAM-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00016226969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226969
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016226970
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Pieter Dorrestein
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INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016226971
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016226972
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eleclazine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1
INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226972
SCANS=15489
28.448774	21.0
35.152958	11.0
44.342323	11.0
45.288589	11.0
77.318985	11.0
79.830452	11.0
89.093742	11.0
128.866257	11.0
138.710861	11.0
145.571228	11.0
176.116074	11.0
191.01712	11.0
198.380295	20.0
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216.065598	11.0
246.449051	11.0
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286.264709	11.0
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377.004364	11.0
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391.771912	11.0
443.381012	11.0
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575.030151	11.0
598.494934	11.0
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620.862976	11.0
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645.331787	11.0
875.99292	11.0
902.972961	20.0
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1075.732422	11.0
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1142.976562	11.0
1185.049805	20.0
1207.648315	11.0
1233.900635	13.0
1259.431641	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226973
PEPMASS=265.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mianserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1
INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226973
SCANS=15490
43.041523	141.279373
56.049793	85.407204
58.065517	662.183777
77.038155	99.922165
91.053688	411.320557
105.07019	121.570274
115.053673	177.200089
118.06562	49.695938
120.081017	72.691925
130.06662	79.967041
144.082489	103.427811
146.097504	195.358124
158.098236	63.503498
166.077957	44.537308
193.089401	141.237915
205.088303	85.240746
208.113312	388.7883
250.145828	92.191643
263.154846	198.179352
265.169983	235.147934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226974
PEPMASS=296.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72821-05-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1
INCHI=InChI=1S/C14H25NO2Si2/c1-16-14-8-6-7-13(9-14)10-15-11-18(2,3)17-19(4,5)12-15/h6-9H,10-12H2,1-5H3
INCHIAUX=CUYLJVJMQPPTOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226974
SCANS=15491
39.023663	30.952059
41.039772	76.271591
51.023781	60.548428
59.031815	198.817749
61.012093	85.137703
65.038612	1643.371338
71.031525	169.192902
73.046806	1687.609009
74.046486	228.100311
75.025253	100.647545
77.038361	3190.327393
77.050087	43.319336
78.052986	44.558182
79.054672	153.383698
86.041855	65.64592
88.058151	134.915939
91.054298	11548.382812
91.063431	122.082664
93.069511	328.296814
95.049423	269.636505
100.002357	30.408432
100.058311	109.546181
102.07122	38.676834
105.033363	66.19146
106.041222	986.214722
114.018883	84.09227
115.002769	2941.209717
117.000832	77.71701
117.021736	113.502144
118.013329	800.423645
118.997551	65.624527
119.002701	70.914604
119.034401	1781.223511
121.064949	19127.912109
121.073647	115.508041
121.956139	12.582049
131.033813	831.050842
132.029434	32009.644531
132.036942	77.253067
132.043198	150.139526
133.002502	12.907339
133.01358	2876.689941
133.022476	30.561197
133.049866	1017.005371
134.026337	247.278625
135.0298	794.550049
136.024597	106.046867
143.032333	100.795807
144.028961	116.051979
146.045334	3803.822266
147.050781	286.301941
147.057281	32.313309
147.065811	1049.512329
149.04538	1193.067139
150.040115	8723.272461
150.049973	294.724426
150.06012	29.016096
151.024521	1489.954224
151.06575	48.253582
151.179657	24.794416
152.037292	357.96991
158.045609	209.4552
160.060699	3051.613037
164.05545	324.485168
167.056763	75.360046
168.050995	942.434753
172.061172	182.141953
174.076401	6883.024414
174.088181	53.873592
176.07254	126.71714
177.082748	74.13945
178.068527	181.116043
209.041473	22.593714
250.070297	73.518456
280.118103	389.821167
296.148163	1594.261475
297.155914	182.059677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226975
PEPMASS=413.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226975
SCANS=15492
23.364378	11.0
34.397327	11.0
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36.177319	11.0
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40.38538	11.0
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58.264194	11.0
62.679874	20.0
62.704746	11.0
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71.171165	11.0
81.047829	11.0
83.056625	20.0
91.054886	550.0
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109.0868	96.0
111.880005	11.0
119.466843	11.0
121.066704	191.0
129.630981	11.0
143.94664	20.0
146.863174	12.0
149.732086	20.0
158.094284	76.0
159.106995	11.0
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186.26355	11.0
187.922028	11.0
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203.84227	11.0
207.51828	12.0
233.085022	11.0
235.479401	20.0
237.22757	11.0
238.90451	11.0
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294.832367	11.0
316.578003	11.0
324.733917	11.0
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391.027435	11.0
399.621185	11.0
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403.814209	11.0
414.264618	85.0
415.781219	11.0
425.392548	11.0
438.014648	11.0
479.846252	11.0
493.148468	11.0
500.724976	11.0
518.222778	11.0
518.637573	11.0
545.23822	11.0
553.661499	11.0
592.655701	11.0
596.040527	11.0
602.515198	11.0
614.2453	11.0
614.665771	11.0
635.270752	11.0
663.590637	11.0
679.741821	11.0
689.835876	20.0
697.413757	11.0
707.103027	20.0
713.700378	11.0
729.241638	11.0
756.828491	12.0
780.796997	20.0
812.124084	11.0
828.262817	11.0
838.200439	11.0
844.761108	11.0
844.834167	11.0
865.132324	11.0
919.568542	11.0
961.139832	11.0
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987.376343	11.0
987.711975	11.0
997.053162	11.0
1007.335388	11.0
1025.843506	11.0
1183.191895	20.0
1199.781128	20.0
1269.19458	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226976
PEPMASS=464.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226976
SCANS=15493
72.054588	108.444443
79.054436	138.879318
84.044655	241.262924
85.010391	203.825195
91.056046	147.402298
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97.038498	132.738983
102.010139	161.062744
102.054161	115.938217
105.071457	477.854889
111.026543	2358.394775
113.020599	104.299332
113.045212	98.478928
123.056679	149.718399
125.041946	1941.628906
127.060928	104.519157
135.054749	79.860634
139.061218	1739.396362
139.078888	172.756714
151.057755	452.138397
163.059967	932.624695
165.077103	329.844238
176.069305	292.357269
177.07695	9851.919922
189.079071	119.839081
191.092682	588.627625
193.107376	83.320877
203.094421	245.478378
231.12294	80.059868
233.046661	99.619255
242.118271	90.119736
246.109329	49.680077
255.123352	924.537048
273.116577	135.864456
289.111389	15393.71582
290.214752	33.720306
291.106293	757.274902
291.142487	56.756523
316.12616	113.279694
317.0914	433.078552
317.106537	17698.990234
319.101807	569.069885
335.11731	2853.21582
418.154388	591.136841
446.148285	512.407776
464.159454	1386.936279
1085.522827	10.420019
1125.9021	10.579981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226977
PEPMASS=486.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226977
SCANS=15494
22.402739	20.0
27.991657	20.0
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359.862427	41.694443
440.134064	108.0
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468.135071	83.0
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488.135345	93.0
518.537415	20.0
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937.563538	20.0
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1183.753784	20.0
1242.213379	20.0
1258.920044	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226978
PEPMASS=481.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226978
SCANS=15495
132.043655	84.920174
140.016785	399.979401
173.069916	1385.616699
308.084442	303.852722
312.080078	492.520233
352.071686	520.160461
481.116638	169.174896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226979
PEPMASS=459.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226979
SCANS=15496
70.995399	255.463486
104.049271	193.403351
105.056816	177.593262
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114.038086	53.449913
132.035782	151.593201
132.044876	1956.716919
132.052689	80.462746
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173.0233	51.090378
173.059219	98.94091
173.070831	43106.066406
173.087708	122.851936
173.104782	26.028246
173.589966	22.828602
174.066269	224.945831
174.090683	72.897751
174.927231	27.188728
175.081207	116.14402
243.056076	103.190887
243.063293	150.28566
244.063171	94.9692
284.086731	358.632294
312.067078	46.919174
312.080475	13788.134766
312.097351	50.011246
312.104004	82.692543
312.759094	36.904125
313.070801	103.223267
313.103333	22.643768
313.140167	12.927389
313.302155	12.052975
314.07547	489.641205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226980
PEPMASS=373.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEDROXALOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)
INCHIAUX=MPQWSYJGFLADEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226980
SCANS=15497
51.023026	74.308968
55.018024	141.527115
55.0541	74.593735
77.03833	818.888184
79.054253	1154.44519
79.060112	83.061638
80.049637	89.532913
81.069809	44.905087
91.054787	1321.0802
95.050774	79.717476
105.033546	211.839752
106.065331	827.97583
107.049225	554.15155
116.049828	292.133789
117.033104	88.26973
117.069511	67.37838
119.049179	379.209106
119.085815	1255.424683
120.044434	196.6492
121.065063	20.645947
129.070679	163.846375
132.057266	64.495316
133.028259	78.486069
133.054276	143.378967
133.063278	68.619286
134.060928	1058.360229
134.934021	61.610718
135.043991	18392.966797
135.867355	48.733353
135.936783	12.990929
136.076141	118.183258
144.042252	74.211838
145.045822	38.240601
147.044388	2948.07959
147.080231	583.803955
161.059311	65.245079
162.055115	4276.977051
163.038803	36.473156
164.070389	2706.239014
164.086395	55.624195
165.054932	435.12088
172.075439	150.952637
179.081619	508.707428
190.086029	2243.316406
207.113129	2638.788818
207.131195	49.712429
291.102295	62.678467
295.095581	33.570667
338.134796	186.655472
338.140808	809.86084
355.164185	144.330994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226981
PEPMASS=501.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-1775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226981
SCANS=15498
37.135815	11.0
42.033764	87.0
53.470951	11.0
70.065147	110.0
70.069092	83.0
71.073723	240.0
97.078102	91.0
144.082352	105.0
185.092896	107.0
198.062592	90.0
278.003357	11.0
289.003967	20.0
311.163239	81.0
332.558075	11.0
336.153656	89.0
338.129089	60.0
344.139618	60.0
358.145142	121.0
384.166138	54.0
388.189331	178.0
404.306702	74.0
416.216888	78.0
418.238007	69.0
428.214783	223.0
432.225647	64.0
441.218781	66.0
442.221863	1189.85498
442.242096	83.0
442.275116	100.0
452.212921	61.0
457.585999	21.0
459.228516	196.0
461.223114	102.900002
483.261902	1723.614624
484.261353	78.0
484.272858	88.0
535.7229	11.0
568.12323	21.0
665.939331	11.0
918.920898	11.0
1180.190063	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226982
PEPMASS=422.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226982
SCANS=15499
93.069603	62.469833
203.067886	85.928024
220.095078	43.01527
278.137451	129.899597
279.10965	32.22438
279.120575	6583.924805
280.249512	18.583776
302.173401	52.090435
346.146118	71.190338
346.162079	114.368515
380.200745	25.956236
404.206909	83.805405
422.214996	3068.254883
424.19162	27.290323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226983
PEPMASS=400.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226983
SCANS=15500
41.038109	36.389053
43.017498	74.548965
55.018433	296.02774
55.055084	107.834198
55.059967	29.320822
57.035007	86.717979
58.064877	116.443459
59.049164	1293.775757
67.054245	478.104584
69.034294	231.668442
77.038826	358.832336
79.05426	4576.431152
79.063095	126.961487
81.070007	4320.169434
83.048759	21.627129
83.086639	118.951218
85.064301	43.072872
86.059593	102.770233
91.054474	1117.317017
93.032722	37.956814
93.069801	5437.344238
93.080795	109.495163
95.084679	212.708923
99.043961	66.570541
105.069229	407.596619
107.048347	157.956223
107.085815	5779.203125
108.080658	110.74839
109.064362	526.954834
109.101822	346.72937
115.053848	183.303818
117.070312	2425.739258
123.080429	175.459564
124.110062	41.275227
124.115311	24.098133
125.096588	64.614761
126.091469	2123.288086
126.103394	14.490744
127.075562	139.161072
134.097183	366.694672
135.080246	4279.105469
135.088898	37.354263
144.102142	1204.341187
144.111206	47.203869
150.091385	58.082886
152.106476	1339.661377
153.091064	1096.457397
162.092712	309.683594
163.075287	152.526459
171.102646	42.697315
179.107346	156.668961
180.101913	1927.559326
181.085434	38.171005
181.107941	69.204636
183.137268	93.975952
198.110443	209.806152
198.116531	79.207123
211.13295	907.160645
225.10968	51.703213
229.136505	38.24033
232.169952	47.404781
239.127243	132.807388
256.154327	262.384796
257.139374	68.568443
260.163727	712.9021
270.149567	72.404091
278.175507	3083.618164
288.148743	51.0686
288.160095	199.570465
306.165192	17.523081
306.170135	1125.702637
307.165771	31.713041
308.097534	10.114846
324.176422	52.42466
324.18158	1182.002075
324.20047	44.457375
325.175629	29.181686
354.226532	51.36343
364.21167	49.281952
382.221924	866.123962
383.218262	137.869446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226984
PEPMASS=382.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226984
SCANS=15501
157.699585	11.0
201.516861	11.0
680.102173	11.0
874.869934	11.0
921.360168	11.0
1265.638428	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226985
PEPMASS=281.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120280-33-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1
INCHI=InChI=1S/C17H16N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-9,14H,10H2,1-2H3
INCHIAUX=IPASVSRDRRKZCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226985
SCANS=15502
39.022682	55.036388
41.03915	139.017456
51.023449	247.169647
53.038853	56.240826
63.023373	81.68074
65.038589	361.17804
75.021996	99.221771
77.039742	164.536469
78.033684	2732.47876
79.035698	26.753481
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80.049347	1202.216431
80.05619	16.373159
89.038231	279.633118
90.033936	562.048218
90.046593	139.95607
92.049118	744.913208
93.057526	777.057983
96.044312	1335.16394
103.053909	277.813263
104.049515	429.138275
106.064728	239.454544
108.044029	157.806335
110.060074	49.307793
115.052788	378.011536
117.057571	3461.132568
118.027954	65.52243
118.065475	223.789658
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120.044502	247.391907
120.079819	68.866104
122.060852	260.48996
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128.048813	72.002716
129.070465	81.93428
130.040131	99.061592
130.06456	477.534424
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134.095245	81.912384
136.07515	41.480736
140.051636	80.455833
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144.041382	56.199154
144.055389	92.715233
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156.041824	60.729889
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162.091614	776.913696
165.046555	64.47683
168.067276	54.891476
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170.057724	545.986023
179.060165	716.063721
180.068024	168.527039
181.075821	946.09613
182.059341	103.923157
186.09108	264.166656
191.059723	280.223663
192.068542	702.668884
196.063492	51.283955
197.070572	1563.549194
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207.054596	594.82373
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209.070999	7013.334961
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221.070984	844.186829
225.066147	4145.558594
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226.074326	54.060951
234.078583	82.669029
239.081024	407.869507
249.100433	90.967049
263.119049	172.097473
281.118195	98.05983
281.128937	3227.501709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226986
PEPMASS=333.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spectinomycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIAUX=UNFWWIHTNXNPBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226986
SCANS=15503
27.519083	45.094402
43.041714	21.382996
56.048775	67.173149
58.065792	893.76416
86.060471	1813.283203
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120.079567	110.125206
231.075607	14.170823
248.119064	962.411011
249.11499	44.382233
274.132935	610.721313
305.175873	389.756104
305.178558	26.20385
333.161011	65.225548
333.169464	119.612305
926.401367	10.989866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226987
PEPMASS=454.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DW-1350 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1
INCHI=InChI=1S/C25H31N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28)
INCHIAUX=JDXVNCOKDAGOAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226987
SCANS=15504
69.070229	34.776516
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108.044632	67.684006
119.036346	34.230389
119.058746	85.878761
131.094971	25.407482
135.056351	76.552101
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147.055801	70.59214
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191.037537	26.171545
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206.098221	18.549734
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233.088867	14.61952
234.091522	60.703682
235.101166	21.950249
246.094559	241.858536
260.110626	56.823277
302.160431	75.78495
394.154877	110.563576
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421.19751	142.534897
436.207245	875.875061
436.220917	66.291466
437.188843	169.042236
438.185577	26.435705
454.218048	96.96727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226988
PEPMASS=403.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxprenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12
INCHI=InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)
INCHIAUX=DNHCHRGCTVRAFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226988
SCANS=15505
39.025345	58.630527
41.038765	87.772789
43.017956	295.958527
43.054295	40.235722
51.02256	40.550499
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55.018314	204.113342
55.054325	495.183167
67.054413	474.747925
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213.164368	229.528519
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257.190979	47.659019
262.186615	16.588848
269.153381	43.774902
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275.197968	74.531441
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287.19928	54.222256
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321.257751	92.38662
325.255219	34.278305
339.264618	88.623947
339.279968	22.717371
349.252655	203.978226
367.262939	706.819397
385.273132	218.732498
403.287903	267.794434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226990
PEPMASS=416.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eleclazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1
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INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226990
SCANS=15507
39.022865	103.921425
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44.050571	272.425323
54.034416	301.542389
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81.04493	6998.562012
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107.060455	6093.035645
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120.055557	17140.986328
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134.03598	82.870003
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136.101303	321.50592
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152.064987	77.929222
162.064468	445.259308
165.068832	237.204803
171.059067	47.175488
185.076782	93.243652
195.082901	65.784233
251.072739	124.248932
253.048141	229.773376
267.059875	61.590275
279.056519	91.946884
279.063599	135.205322
281.070984	41.186916
281.07959	481.629272
282.04776	52.703533
291.061279	323.602325
306.07193	161.88736
307.058319	102.400696
309.069733	398.949402
323.07431	89.215752
336.085724	44.939564
345.086548	138.458115
370.113434	258.013428
371.097717	246.347565
388.125885	274.268463
398.111755	3120.434326
400.024597	51.300194
415.30188	84.752144
416.122589	14105.095703
416.148285	55.903469
416.303894	55.87112
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226991
PEPMASS=265.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mianserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN2c3ccccc3Cc3ccccc3C2C1
INCHI=InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
INCHIAUX=UEQUQVLFIPOEMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226991
SCANS=15508
58.065174	482.537872
58.069588	80.966301
77.037689	80.347939
79.053528	139.720657
91.054192	308.978027
105.070305	211.824585
115.055939	86.369087
118.06559	177.227585
144.082306	145.575058
146.095352	69.596405
161.107788	83.197731
194.096634	61.994907
206.096649	68.104729
208.111771	331.635956
222.131592	55.438129
265.169617	182.384064
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226992
PEPMASS=296.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=72821-05-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(CN2C[Si](C)(C)O[Si](C)(C)C2)c1
INCHI=InChI=1S/C14H25NO2Si2/c1-16-14-8-6-7-13(9-14)10-15-11-18(2,3)17-19(4,5)12-15/h6-9H,10-12H2,1-5H3
INCHIAUX=CUYLJVJMQPPTOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226992
SCANS=15509
42.999809	65.181107
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74.041603	137.930038
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88.05793	37.387856
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100.058716	268.485779
103.054245	147.987411
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106.041214	1432.342163
106.051964	81.504784
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116.999268	27.349245
117.01857	101.025963
118.013588	1277.053101
119.000122	145.10762
119.034691	2643.843262
119.050827	40.784599
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121.012337	50.45747
121.03199	45.160431
121.064873	22338.216797
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133.013412	2752.490234
133.0504	1645.346802
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134.027237	592.877502
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144.030182	108.24292
146.045547	5438.243164
147.053513	419.731659
147.065582	814.935913
148.041443	173.716507
149.044189	1157.524292
149.051254	61.548752
150.039886	9974.192383
150.048904	192.561951
150.05484	136.775208
151.024628	1084.871704
151.662399	16.913952
152.036926	218.282806
158.045685	171.917114
160.061142	4142.000977
161.05426	73.772896
164.054443	205.354355
168.050034	651.019531
169.03479	136.844299
170.035843	70.738297
172.06105	280.669708
174.076614	8292.143555
174.086151	237.033951
176.073059	100.187149
178.073822	151.531509
280.118622	491.96875
296.149719	1833.298828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226993
PEPMASS=486.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226993
SCANS=15510
177.076538	101.603027
357.099152	1112.123535
486.141754	998.653503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226994
PEPMASS=464.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pelitrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CCC2CNc3c(C2)c(=O)nc(N)[nH]3)sc(C(=O)NC(CCC(=O)O)C(=O)O)c1
INCHI=InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)
INCHIAUX=QXOPTIPQEVJERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226994
SCANS=15511
87.026329	101.0
111.027077	176.0
125.04982	110.0
128.033844	102.0
132.079895	97.0
139.059494	149.0
163.060944	165.0
171.952271	11.0
177.077347	603.858093
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246.815079	88.0
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290.790558	59.0
291.428345	11.0
317.106049	680.57196
318.12558	57.0
335.112396	21.0
984.585632	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226995
PEPMASS=481.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226995
SCANS=15512
140.01741	120.111557
173.071243	1072.035034
308.083984	221.883362
312.081055	401.785065
352.075439	266.454132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226996
PEPMASS=459.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltitrexed [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(=O)c2c(ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)c2)[nH]1
INCHI=InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)
INCHIAUX=IVTVGDXNLFLDRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226996
SCANS=15513
70.994881	397.462982
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173.070679	50845.464844
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243.058655	434.526489
284.079041	67.295372
284.088043	161.951141
312.080322	14939.102539
312.13028	76.354019
313.06424	61.770145
314.076813	644.598328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226997
PEPMASS=373.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEDROXALOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCc1cc2c(cc1)OCO2)NCC(O)c1cc(C(N)=O)c(O)cc1
INCHI=InChI=1S/C20H24N2O5/c1-12(2-3-13-4-7-18-19(8-13)27-11-26-18)22-10-17(24)14-5-6-16(23)15(9-14)20(21)25/h4-9,12,17,22-24H,2-3,10-11H2,1H3,(H2,21,25)
INCHIAUX=MPQWSYJGFLADEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226997
SCANS=15514
55.01683	154.557404
56.049305	76.485886
77.0383	1047.037842
79.054718	1297.596436
79.062271	29.079443
91.054176	1711.925415
92.048584	65.852806
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119.085953	1178.57019
132.05867	85.446022
134.060364	919.981506
135.0439	19479.492188
135.055038	36.328785
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135.969772	38.068871
136.072113	71.531265
136.175339	15.900433
136.991989	18.222893
144.040649	62.30233
146.06076	148.231567
147.044113	3645.88916
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161.060898	120.665001
162.054886	4547.165039
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164.07045	3067.683838
165.053299	288.169067
172.075073	73.079964
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207.112335	2280.167725
207.12854	40.950001
338.13797	750.392883
338.154053	60.332321
355.165405	296.758789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226998
PEPMASS=501.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-1775 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
INCHI=InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
INCHIAUX=BKWJAKQVGHWELA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226998
SCANS=15515
42.034229	1865.706665
42.041859	25.637899
44.049553	199.797119
56.049671	456.877411
56.053631	121.989342
58.064835	1891.410034
70.065186	4534.273438
70.077705	73.788673
71.079803	172.587158
72.080605	515.395813
83.060234	67.590347
85.076553	186.390182
91.054581	469.805267
92.050293	71.865768
97.076416	497.677582
99.09259	406.125397
104.050186	138.466599
117.057404	310.916199
118.065193	1569.419189
119.061378	47.83353
120.081062	205.116608
130.065063	115.384132
132.068527	104.980553
132.081039	195.144348
133.077179	78.805428
136.07576	134.711029
145.075806	108.64917
148.087479	68.993263
156.081757	45.577271
158.071884	75.932922
159.09021	74.151764
160.086121	300.346649
161.069916	312.405273
161.107819	188.233871
173.095139	54.803047
175.12355	381.38562
187.061874	69.91581
212.066986	68.598328
227.090271	101.756493
239.089737	75.680473
329.114685	67.984779
331.12735	90.452583
332.126068	47.284348
342.149506	113.13298
343.128784	205.487808
343.168549	163.590195
355.167297	61.891632
356.136078	35.654572
357.142822	549.226074
358.139862	74.8946
367.132172	37.759827
369.14743	243.693008
369.181396	38.149246
371.150543	427.361389
372.137848	52.3297
372.156097	885.290771
382.141388	142.264923
382.176727	19.530457
383.147766	313.080505
385.164703	815.799988
386.217987	136.0401
388.185822	164.929703
388.438812	43.451729
390.17215	39.712223
397.174927	257.726593
398.171021	1583.294434
400.223236	634.358215
401.22757	13.83011
410.169098	66.249588
411.179321	66.359436
412.173798	62.321445
412.20108	58.131428
414.192291	175.598755
416.182068	181.591187
424.187836	451.759979
425.232513	84.73275
426.202789	1172.135254
426.240417	71.264923
428.220001	3627.916016
440.248993	58.735023
440.255859	117.118599
441.212585	347.460144
441.231476	35.62281
441.251923	146.539764
441.264191	388.846497
441.925446	58.020081
442.190582	81.302658
442.222717	24632.988281
442.332031	21.449356
443.552948	23.718185
444.134613	16.803684
444.465607	14.905057
444.578186	13.985991
444.786041	27.735014
445.207642	171.546387
445.384216	20.875729
446.230225	70.371147
452.219482	129.56485
455.262665	93.318306
460.23288	3021.971436
461.261627	14.753509
466.233734	36.54232
468.238647	52.936592
481.248627	163.872955
483.261292	24799.707031
483.285217	65.978134
483.289825	28.70344
483.866608	44.474075
484.287201	137.450455
484.29715	36.248947
484.326202	32.818016
485.168335	15.804364
485.246124	69.683487
501.273163	1668.072266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016226999
PEPMASS=400.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016226999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016226999
SCANS=15516
57.034332	195.073257
59.04953	1710.245605
65.036789	66.402657
67.053802	654.554626
69.033447	331.560242
69.069832	59.348045
77.038193	765.907959
77.059334	99.475594
79.054108	5293.358398
79.061531	124.672783
81.069817	4842.565918
91.054222	1411.476929
93.069725	6621.460449
93.082474	112.476715
94.065727	89.73027
98.097603	141.16748
99.044022	72.941971
105.070175	292.398468
107.050354	59.133324
107.085663	5327.606934
107.100327	55.640598
108.081398	93.359238
109.064613	497.579956
109.101181	371.531738
115.054749	321.977692
117.06987	2809.947754
125.096626	185.300934
126.091599	2244.799805
127.074959	284.541962
134.096085	504.676636
135.080154	4670.496094
144.101669	1129.454102
152.107239	988.105103
153.090164	787.062134
162.093506	496.52948
163.077148	82.824707
179.10498	88.308044
180.102264	2690.644043
180.114044	21.885841
183.13266	67.70446
211.131927	594.950623
239.125809	96.44323
242.154037	46.912018
256.153076	89.370499
260.164276	552.629883
260.176331	78.704834
278.175171	3486.227539
288.158752	540.284119
306.169128	1106.682495
324.180969	1484.206421
354.22583	124.418442
382.222839	1312.808472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227000
PEPMASS=422.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=candoxatrilat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
INCHI=InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)
INCHIAUX=ACZWIDANLCXHBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227000
SCANS=15517
254.132736	42.0
279.121002	781.0
323.010071	99.0
323.029816	57.0
422.214752	565.456665
548.095764	11.0
1096.802368	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227001
PEPMASS=281.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=120280-33-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(c2cccc[n+]2[O-])c2c(ccc(C#N)c2)O1
INCHI=InChI=1S/C17H16N2O2/c1-17(2)10-14(15-5-3-4-8-19(15)20)13-9-12(11-18)6-7-16(13)21-17/h3-9,14H,10H2,1-2H3
INCHIAUX=IPASVSRDRRKZCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227001
SCANS=15518
37.008121	35.122509
39.023067	111.25808
41.038876	124.154594
50.014835	30.152342
51.022797	273.885681
53.038254	51.961666
55.054085	21.249743
63.025307	50.173119
64.019005	97.873466
65.039352	130.757904
77.038567	209.181747
78.033905	2938.390137
79.020401	37.574223
80.049072	891.617249
80.053467	94.626396
90.033928	330.818207
90.047058	170.872452
92.049194	703.136353
93.056969	866.229065
93.062202	33.393791
96.044319	1397.80542
101.038544	21.18162
103.055008	140.460785
104.049507	183.344299
105.058258	49.169529
106.065002	162.79422
108.043808	146.775009
114.035103	24.587513
115.054443	212.987793
116.049599	311.788391
117.057457	3320.255127
117.072029	35.655235
118.027924	58.901844
118.071259	57.633728
120.044479	53.358715
120.079559	75.270523
122.060654	176.375092
127.053642	127.597832
130.028702	44.350708
130.0401	25.457212
130.065582	522.681763
130.071289	54.683254
130.079742	43.816032
131.067429	48.874519
132.045334	653.208069
133.086334	40.732143
134.061737	41.42519
140.051498	95.45385
141.056229	302.233643
141.069336	85.821152
142.053391	54.99931
142.064911	767.90979
143.072418	70.501694
144.044434	143.481812
144.080719	371.639221
146.023224	222.707993
146.061935	79.743927
146.096909	728.434143
152.048553	273.588959
154.040161	46.480511
154.064728	789.369019
155.062103	129.430161
158.064804	79.963493
159.07814	14.489299
160.075348	62.326828
162.091446	987.679504
164.048996	119.969597
166.050812	47.895531
166.06398	57.86517
168.067871	164.512665
168.079056	58.348587
169.076599	688.455017
170.023987	110.00367
170.061127	241.762863
179.06102	905.079224
180.043091	45.937592
180.054321	49.162361
181.075958	855.23407
181.09407	11.579481
182.059814	67.160378
186.093323	198.100647
191.05513	28.549978
191.060699	285.954071
192.067703	694.603333
196.062454	155.647903
197.070938	1622.801392
198.053314	99.846603
205.076813	183.870285
207.055557	553.910278
208.0634	2158.49585
209.071075	5737.921875
209.087738	60.717838
210.066681	24.561529
210.386475	29.909449
211.087143	354.224579
219.090515	44.334896
221.070206	854.944946
223.086151	105.520325
225.049271	18.074345
225.065872	3432.875977
225.079788	54.303383
226.077637	38.413994
239.08168	513.574646
247.084106	51.891975
247.091507	31.415464
249.100494	203.488846
263.1185	136.521545
281.128357	3507.0271
281.138519	46.598331
282.126556	11.206689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227002
PEPMASS=413.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=132746-60-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3
INCHIAUX=FLNYLINBEZROPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227002
SCANS=15519
26.824074	115.0
28.77899	121.0
29.583282	120.0
34.247292	101.0
39.022629	109.0
40.30851	124.0
50.782536	95.0
55.054737	125.0
56.049755	110.0
57.517288	126.0
61.82233	106.0
62.116589	90.0
65.039162	628.0
67.044434	98.0
67.053436	121.0
67.305748	124.0
68.049278	221.0
69.070015	345.0
69.130905	109.0
69.142662	77.0
70.065712	176.0
77.038956	1341.0
79.054939	285.0
80.048431	121.0
81.069031	98.0
81.749237	115.0
82.065407	2920.0
82.077606	98.0
82.627762	100.0
83.061241	384.0
84.080345	407.0
89.774445	147.0
90.036552	126.0
91.01535	98.0
91.054276	25282.0
91.064804	142.0
91.587128	71.0
91.653275	69.0
93.061531	84.0
93.069489	5178.430176
93.07975	118.127899
93.086685	204.872101
96.081047	3556.555176
96.091827	73.0
97.075058	111.0
98.096786	395.0
103.052422	100.0
106.065193	71.0
107.049301	104.0
108.082741	287.0
109.065262	1032.763062
109.08036	103.0
109.090912	293.494598
112.588951	103.0
115.053185	289.0
118.063461	104.0
119.06057	1208.0
119.082756	62.0
120.904701	105.0
120.937515	89.0
121.039444	127.0
121.065079	25046.134766
121.075516	165.0
121.131126	77.385712
121.13942	137.614288
122.512642	84.0
125.106934	225.815536
129.070236	301.0
132.081711	105.0
136.077118	72.0
141.068802	85.0
143.085022	162.0
151.053497	118.0
152.062027	1288.46875
152.080231	105.0
156.084564	102.0
165.068848	549.642883
166.086151	88.0
166.872437	82.0
167.08548	11824.915039
168.082077	136.139511
179.088989	95.0
180.090866	65.0
181.106094	151.0
190.076981	121.0
190.1203	68.0
191.13298	117.0
192.089569	80.0
198.130219	166.0
200.143661	112.0
203.085144	131.0
203.129913	129.0
212.09552	96.0
216.139114	555.0
217.099655	108.0
219.116302	188.0
222.127991	155.0
226.115524	136.716187
226.122421	808.283813
233.164246	913.938599
234.129395	201.0
262.157104	130.0
274.155426	257.0
276.173767	1664.472168
278.180054	204.0
287.138245	89.0
291.18808	171.0
305.408386	110.0
315.182617	88.0
373.036835	88.0
396.234772	141.0
413.223541	100.0
413.259552	10024.004883
413.287384	115.0
414.507996	88.0
417.987885	64.0
1063.273804	109.0
1170.681396	74.0
1251.80896	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227003
PEPMASS=333.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Spectinomycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
INCHI=InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
INCHIAUX=UNFWWIHTNXNPBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227003
SCANS=15520
42.033714	22.416523
43.041996	45.761269
56.049622	76.047035
58.065414	843.682678
86.059822	1676.430054
86.065926	22.790552
117.569077	13.065499
120.080185	21.42206
130.063309	17.754833
233.095428	31.735397
248.111145	25.12841
248.118149	762.660217
248.125183	46.921844
274.13385	489.150146
274.176422	19.928282
275.127258	22.457188
305.17511	244.312286
306.169159	19.039236
306.182892	19.154119
333.171875	119.350464
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227004
PEPMASS=454.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DW-1350 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(OCCCCCOc3ccc(C(N)=NO)cc3)cc2)c(C(C)C)s1
INCHI=InChI=1S/C25H31N3O3S/c1-17(2)24-23(27-18(3)32-24)19-7-11-21(12-8-19)30-15-5-4-6-16-31-22-13-9-20(10-14-22)25(26)28-29/h7-14,17,29H,4-6,15-16H2,1-3H3,(H2,26,28)
INCHIAUX=JDXVNCOKDAGOAM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227004
SCANS=15521
119.059525	161.695267
147.055588	143.797134
234.095093	89.109024
394.156708	135.193481
421.184784	78.545128
436.208862	612.060547
437.188599	115.208664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227005
PEPMASS=403.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oxprenoate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC3(O)CCC(=O)O)C12
INCHI=InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)
INCHIAUX=DNHCHRGCTVRAFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227005
SCANS=15522
39.02264	108.460579
41.039032	234.027008
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55.01828	455.421356
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57.07029	95.440224
67.054192	1354.1698
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85.065041	123.572365
91.054092	1182.785034
91.058594	93.909508
93.070099	2650.033447
95.049187	368.645996
95.085274	1304.925659
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101.023293	87.731834
105.069962	3563.679443
107.049034	334.542542
107.085678	2306.239014
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111.044296	315.142365
117.069283	368.428619
119.085587	2920.301758
121.064964	777.808411
121.101471	1208.363892
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123.117432	354.066711
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133.100449	1240.783081
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142.07782	56.083557
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145.101242	637.865479
147.080566	705.672241
147.116333	615.744812
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149.130936	321.619049
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153.093109	85.502701
155.084122	78.440666
157.100922	357.344482
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161.096085	250.795944
161.133102	773.919983
163.111801	352.245209
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165.091934	478.699707
167.106903	308.780182
169.1008	102.908081
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173.131516	315.862915
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177.162506	95.439308
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183.117477	73.130424
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187.109818	128.229584
187.149368	63.524651
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191.141891	512.604736
191.178436	75.665207
193.122742	56.158798
199.148804	412.677795
201.128967	199.051559
201.165359	344.588226
203.142105	156.878632
203.176743	129.411209
205.158707	306.458954
207.141754	63.521923
211.149445	177.158966
213.164917	262.366058
215.143036	171.523483
215.180984	218.359238
217.122803	169.469376
217.154358	287.854767
217.160095	236.388138
219.174606	743.156494
224.154236	56.115555
225.127548	75.145676
229.158646	65.19735
229.19725	52.629803
231.171844	103.993721
235.170013	104.830032
243.174911	128.899979
244.21669	57.242935
245.190491	82.098206
251.174911	136.54512
253.192581	115.504723
261.184998	108.321548
265.197144	60.839119
269.224579	119.97625
271.207458	93.207115
281.185333	71.082985
283.205505	50.22118
289.184448	53.288002
289.214935	344.184509
291.210449	87.991608
297.218872	56.288898
305.227631	60.700253
309.221039	178.137985
321.260437	110.421707
325.215576	56.691704
325.253113	234.060638
327.232269	138.898758
339.268494	356.729309
349.25473	522.113525
367.264435	1234.523804
385.267426	82.779228
386.268585	52.002975
403.284424	621.983582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227006
PEPMASS=416.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eleclazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(ccc(-c3ccc(OC(F)(F)F)cc3)c2)OCCN1Cc1ncccn1
INCHI=InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12H,10-11,13H2
INCHIAUX=YNUAEEJQYHYLMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227006
SCANS=15523
32.686424	104.0
34.166454	87.0
34.339268	86.0
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39.022762	325.0
40.201885	102.0
41.697342	86.0
42.03352	301.0
43.017967	150.0
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51.361702	113.0
54.034039	766.0
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56.012905	204.0
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56.054459	89.0
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63.619659	99.0
65.038338	439.0
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67.041367	694.827942
70.02832	116.0
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83.059891	785.0
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94.052284	22398.0
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105.04538	123.0
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107.049301	86.0
107.060478	7806.680664
107.075302	97.0
108.055847	3011.0
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120.061684	1004.890503
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134.036118	628.918945
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218.061096	104.0
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237.049683	298.0
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250.952942	105.0
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251.082336	133.0
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254.065155	97.0
257.108368	105.0
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263.073395	91.0
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279.06366	747.0
281.042267	479.0
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281.081024	531.419556
285.105865	100.0
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306.07135	160.0
306.991425	89.0
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336.079987	283.496979
345.064209	94.0
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371.100464	533.0
373.082153	91.0
388.120483	317.977905
398.110901	3878.415771
398.130646	106.184212
415.307678	229.0
416.12204	18113.523438
417.144501	165.0
745.589355	109.0
1121.411865	107.0
1297.173462	178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227007
PEPMASS=523.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefoselisum [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)
INCHIAUX=ZINFAXPQMLDEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227007
SCANS=15524
70.995644	27.646559
80.049553	61.201756
84.054695	33.351334
85.008911	44.432251
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107.061256	26.305447
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124.020752	90.133026
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139.034378	154.533615
140.015656	153.209152
140.998718	129.702515
141.046356	60.402996
141.053238	10.985925
151.02034	28.212988
152.040298	15.826128
153.022018	63.138611
156.022018	143.782639
156.031296	24.074499
156.046631	10.309805
166.018677	35.470524
167.026688	313.795288
167.034927	35.113106
179.0065	29.349113
182.022903	28.441017
200.035873	32.421642
211.027039	54.35463
232.064819	42.706776
241.036407	18.838266
244.063095	41.72654
245.049454	26.853756
248.017471	17.554352
249.029572	44.386639
277.023346	57.216869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227008
PEPMASS=364.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LIBENZAPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
INCHI=InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)
INCHIAUX=AXTCRUUITQKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227008
SCANS=15525
56.049553	127.904724
84.08094	1005.330017
118.065414	130.066238
190.086456	108.747009
672.714661	10.488328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227009
PEPMASS=341.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nofecainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1
INCHI=InChI=1S/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3
INCHIAUX=KUHVZVZAYMLXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227009
SCANS=15526
35.462742	15.163131
50.016708	119.029816
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180.797363	20.779774
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207.906815	21.310266
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208.044876	151.51384
208.059708	168.151505
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208.09314	4117.080078
208.105194	16.263796
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209.451782	19.83045
209.519943	19.306318
209.624573	14.674359
209.71991	20.937353
209.840256	19.506207
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210.011993	15.099298
210.063675	33.164543
210.075638	44.079483
210.204681	11.319538
210.231079	10.588749
210.853073	15.336638
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227010
PEPMASS=484.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3
INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227010
SCANS=15527
39.023136	38.642742
41.038731	161.001205
56.049286	255.913956
67.039322	84.222
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78.033791	452.441559
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102.033661	2207.255859
102.042442	71.451691
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119.060478	1721.372803
120.044632	860.716125
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129.04454	2800.959961
129.053268	112.687096
129.060364	10.080661
129.991287	124.060143
129.998169	27.408167
130.028778	60675.015625
130.360901	74.615929
130.367218	47.636066
130.791824	16.402096
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131.150955	40.117111
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133.075836	1738.485596
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190.086182	435.162598
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220.124252	89.478958
221.128174	68.018539
222.134064	36.793034
232.122223	63.091202
261.158508	1649.71521
264.112885	36107.152344
264.131683	176.37738
264.662964	23.33803
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265.128906	95.158012
265.134857	84.019753
265.248199	22.467373
265.2836	24.499744
265.997131	30.105532
266.108551	40.012726
484.22998	486.812592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227011
PEPMASS=513.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C
INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227011
SCANS=15528
44.049679	285.245361
53.038395	50.163666
55.054333	746.820679
56.049534	149.280334
58.065304	156.611404
68.048798	36.628571
69.069855	236.953339
70.06517	851.151123
72.080605	196.586731
77.03804	147.536041
82.065125	38.889492
83.049118	7832.946289
83.05883	69.492195
83.062187	32.184933
84.080612	274.483063
84.085724	36.425808
86.021568	36.080124
91.053917	414.49881
93.032013	49.736423
93.069519	115.697403
94.065048	677.417114
95.048592	124.306641
96.080727	125.369926
97.064598	105.203781
97.088951	61.461285
98.023781	29.993845
98.096313	1319.85498
100.03878	34.541992
103.051826	33.154793
106.064682	129.21196
107.051865	48.331173
107.082619	31.900618
108.056671	58.418488
109.065002	33.813026
110.0951	42.834316
112.006561	41.416656
112.076462	51.277451
114.090897	67.356667
117.057457	192.948257
118.065262	2262.25415
120.044395	3258.963623
120.053444	80.464554
120.059341	51.265919
120.069069	34.932373
121.044525	106.433426
121.064392	300.366882
122.096794	95.956009
123.04361	113.138214
123.066109	93.922165
123.079384	40.63866
124.076744	102.157257
125.120514	38.787746
126.09285	48.255669
132.079453	87.491402
133.053574	176.368729
133.088928	54.122395
134.059525	616.829163
134.065735	45.149765
135.067734	511.256012
135.075165	89.573494
136.075592	633.665466
140.069946	277.821564
142.086151	503.695312
143.04364	44.442074
144.081055	28.367163
146.093292	38.531456
147.104843	57.862095
148.074875	280.071198
150.091064	7380.960938
150.101761	152.884628
150.109009	35.88546
151.083817	35.924625
152.033646	35.027168
154.088943	61.188297
156.136902	39.314224
162.091293	243.868332
164.107422	85.743179
168.065002	526.347595
168.07225	33.518963
176.093246	63.323677
176.106232	116.582069
178.122559	78.851158
182.080933	536.203552
185.092255	123.885742
189.103012	38.980377
190.109909	1098.014771
191.108566	44.438843
191.125229	39.34235
193.133041	180.54538
194.137604	55.289677
196.132446	175.537231
196.137085	26.685738
205.133179	151.49321
211.072205	163.907761
224.129364	522.881775
225.086731	556.427368
237.088028	116.943489
247.18335	43.273399
267.134186	367.81778
279.131531	98.336945
279.135864	101.946121
321.181183	513.355286
350.20636	171.332825
350.218964	36.113728
364.223236	2409.101807
364.247833	44.792603
366.235046	33.916061
378.234253	51.468231
378.247528	29.7153
390.238861	76.710869
511.29068	424.588989
512.598755	30.737062
513.083069	27.521172
513.219666	27.101408
513.265015	89.748589
513.271301	46.984688
513.28717	176.502625
513.307068	43588.558594
513.333191	432.028839
514.13916	31.679256
514.276978	55.463276
514.290833	61.461983
515.306885	112.487503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227012
PEPMASS=374.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227012
SCANS=15529
39.023148	575.704651
51.022499	228.786484
53.038837	3954.119141
55.018024	496.585876
63.023018	1999.839233
65.038795	20295.291016
66.048317	319.28775
68.013306	555.406372
75.022751	528.107666
77.038513	3547.510498
78.033852	295.118713
78.046532	5030.96875
79.041306	394.4552
80.049454	15885.731445
81.03347	5632.450684
90.033562	10930.727539
90.045593	240.022659
91.041687	1414.683228
92.02623	475.969879
92.0494	14252.305664
92.060013	253.561829
93.033348	2611.593506
94.029388	1137.767212
94.041199	475.098572
94.065201	212.419189
102.033363	1118.346069
103.018379	986.660828
104.04953	357.306641
105.03347	1358.205688
105.044868	600.031738
106.041359	1671.63269
107.036331	234.02124
107.060425	462.590698
108.044243	47941.921875
108.057045	691.404724
109.028458	442.165283
111.043831	298.254028
115.053978	2130.064697
117.044395	218.308319
117.057037	423.107056
118.028702	4785.721191
118.052757	1318.297974
119.060677	402.168762
120.044106	31159.523438
120.056458	481.411865
121.028145	3210.550537
121.040825	489.495789
127.054031	1271.025757
128.062241	2419.232422
129.069809	4792.240723
130.03952	1097.312744
130.065231	399.466339
131.06076	400.640259
132.044098	386.24765
134.048676	539.830627
135.05574	457.694305
136.039291	17763.269531
139.041046	275.920593
139.05452	1438.374268
140.049438	974.380798
140.059265	300.504944
141.051758	291.910492
141.070221	660.031494
143.074463	226.866272
145.039383	256.717041
148.038895	1892.277466
149.03418	1320.657349
151.054855	589.358398
152.062103	1470.059326
153.069916	4143.038574
154.050125	433.436584
154.06514	2568.759277
155.060272	503.482635
155.085266	969.263062
156.066605	600.229736
156.08075	3766.522949
157.077026	239.413498
162.041367	257.10907
163.049026	224.346771
164.048706	365.367981
165.070007	1779.7323
166.065094	6660.375
168.054901	221.853653
168.080627	867.065186
169.064133	281.061035
169.086456	228.182434
170.060303	345.862457
178.065247	571.442139
180.067108	283.465149
180.081085	467.541687
181.064926	3811.331299
181.075272	2240.082275
182.071915	394.696442
182.083694	6486.787109
183.079956	267.438202
184.075821	2641.349121
191.06012	361.350891
192.067947	1280.359253
193.075394	602.624207
194.060623	901.273987
194.082474	210.010208
195.068619	214.171555
196.07576	1823.088013
200.070602	276.327942
207.0672	317.719055
208.061539	346.891876
209.059952	360.517548
209.070648	1965.231812
210.055084	304.609955
211.061279	1166.21582
211.0867	3409.946045
212.070786	669.626343
224.071442	256.335846
225.077835	762.531616
226.072571	333.842316
227.068954	252.213593
227.080963	926.77594
237.065918	2405.600586
239.057663	1215.717773
240.065598	4109.269531
253.070587	208.462799
255.076431	3127.039307
301.11026	448.118408
328.108643	313.132751
330.123749	457.020996
331.10791	706.420715
346.118866	5172.56543
356.103668	757.913452
374.112762	323411.8125
374.13681	32089.509766
374.279602	426.687073
374.675568	267.022675
374.687347	1080.596436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227013
PEPMASS=459.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(-)-Epigallocatechin gallate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
INCHIAUX=WMBWREPUVVBILR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227013
SCANS=15530
55.017853	133.049423
65.038025	519.377075
68.997398	285.416656
79.018333	365.987396
93.032951	223.124619
95.048141	142.578491
97.028732	207.474106
99.008377	98.962883
107.012543	81.692635
107.048714	107.301079
111.043701	145.157715
121.028206	520.640137
123.043465	905.677429
125.023613	826.98645
127.039009	51.075871
135.044876	111.705635
139.014389	83.493294
139.022659	39.244701
139.029068	112.637512
139.038803	23628.810547
139.054031	162.874954
143.033646	215.868835
145.028885	100.728951
151.038864	1712.297241
153.018066	2498.013184
163.037643	906.107239
177.054596	109.158134
181.049683	153.553558
205.051147	91.403084
265.068756	61.671856
289.070526	238.771774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227014
PEPMASS=481.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(-)-Epigallocatechin gallate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
INCHIAUX=WMBWREPUVVBILR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227014
SCANS=15531
21.920547	11.0
68.207855	11.0
91.727997	11.0
98.490936	11.0
101.785049	11.0
109.782959	11.0
150.347168	11.0
236.134552	94.0
289.069702	82.0
351.552185	11.0
374.094543	11.0
542.33551	11.0
575.49707	12.0
596.805359	11.0
659.016357	11.0
737.234619	11.0
751.305664	11.0
957.089905	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227015
PEPMASS=556.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiapamil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1
INCHI=InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3
INCHIAUX=ZROUQTNYPCANTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227015
SCANS=15532
39.02322	81.142799
44.049858	486.034637
58.065025	2341.037354
67.535019	41.428013
69.03373	1099.648193
70.065636	672.635986
73.010406	95.928398
77.037727	289.251221
79.054535	1079.284424
81.072357	140.787872
85.011421	85.75399
85.029785	178.640472
85.083839	43.857704
91.054214	534.579712
92.06337	104.033211
93.069305	149.522461
96.080254	68.420807
97.066795	94.936829
103.054062	1037.973022
105.069336	2836.501709
105.079926	80.60437
107.016617	79.75798
107.049591	365.518585
109.066673	246.897446
111.080475	5874.212891
111.097771	23.724606
117.069153	67.852425
118.04158	810.024231
120.057549	300.226349
121.063873	628.216919
129.069992	276.509827
131.086426	79.9552
132.055649	161.914597
133.065216	2254.328857
135.044647	695.223938
137.059464	483.608429
139.076767	135.013245
141.034119	68.993454
145.067123	66.664314
146.070496	160.224365
147.079361	15.208908
149.059113	383.462433
150.067886	8401.272461
150.076736	230.470612
150.088272	75.949532
150.976868	23.407997
159.045288	213.397125
159.081192	322.844879
160.087479	923.271667
163.111374	61.46545
164.08017	383.309479
164.085571	576.028503
165.05394	609.941406
165.09108	38876.914062
165.104904	261.483063
172.087112	220.315659
174.067581	196.617615
174.103195	139.238342
176.082703	314.605621
179.106613	149.388809
185.097397	284.432983
188.08226	327.360992
189.091003	1039.161377
191.106628	2165.719482
196.131226	61.86797
201.126938	363.333618
202.099548	300.517273
203.106613	642.542542
204.114594	907.499817
206.095108	135.862518
206.130615	91.734245
207.101303	3226.52832
208.13266	1664.263306
209.141602	89.63739
211.044312	100.633926
217.121323	610.79834
220.13504	202.794571
227.074493	557.439819
227.089066	24.306566
229.123352	615.39447
231.139206	1073.545654
232.138458	57.719505
234.143234	32.822308
234.149811	1541.85022
236.164001	2035.676514
246.069412	76.39019
248.163574	242.965973
250.143372	412.017792
261.088318	176.126038
261.095856	156.642197
274.183807	96.50322
276.194763	2508.125732
279.101929	418.163391
297.104126	62.516403
297.116577	798.128906
297.126038	52.661526
326.143036	97.187386
340.145416	141.316589
340.15799	4773.164062
341.155823	420.31601
385.219055	33.733528
386.218292	45.179482
386.232605	5028.945312
389.724579	10.558619
400.246643	359.787964
402.228577	2173.568848
402.259094	43.420029
404.119537	1544.867554
426.263275	1484.058105
492.240906	10671.543945
492.265533	290.703094
494.236176	505.51828
556.202454	6982.234863
557.23877	18.238966
557.257324	53.258652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227016
PEPMASS=578.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiapamil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCC2(c3cc(OC)c(OC)cc3)S(=O)(=O)CCCS2(=O)=O)cc1
INCHI=InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3
INCHIAUX=ZROUQTNYPCANTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227016
SCANS=15533
165.090576	397.532043
208.133331	48.909912
384.216309	316.311096
386.230042	74.903542
424.206696	608.841125
578.184753	96.526367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227017
PEPMASS=355.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Iclaprim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c2c(C=CC(C3CC3)O2)c(Cc2cnc(N)nc2N)c1
INCHI=InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
INCHIAUX=HWJPWWYTGBZDEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227017
SCANS=15534
43.029858	669.338745
54.033325	153.090195
55.05603	322.203094
60.055759	1984.549927
65.037788	160.225128
67.053497	258.871918
68.036858	254.868683
68.040688	274.298523
77.038742	519.034424
79.054131	684.57428
81.045044	2844.653076
81.056152	122.120262
85.05088	195.967499
91.053932	237.466324
94.040291	246.261765
96.055344	122.406548
107.047279	181.102814
107.057755	107.200188
110.058563	1805.368042
114.046234	137.222153
115.054329	150.470886
123.043434	153.180099
123.066811	7155.991699
124.065132	119.433617
128.062424	327.088593
131.085968	152.387878
133.064377	112.007812
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016227019
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016227020
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END IONS

BEGIN IONS
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260.694244	17.144615
261.160278	491.533691
315.215851	338.498627
373.229065	142.542862
405.262634	227.339569
433.272736	658.062866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227022
PEPMASS=372.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WN-1316 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1
INCHI=InChI=1S/C20H23N5O/c1-13-9-14(2)19(15(3)10-13)25(4)12-18(26)24-20-22-11-17(23-20)16-7-5-6-8-21-16/h5-11H,12H2,1-4H3,(H2,22,23,24,26)
INCHIAUX=JPLQUMVXDBHHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227022
SCANS=15539
162.126892	148.826004
182.055298	51.066692
183.062576	107.713776
195.06366	171.032242
372.174194	131.335419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227023
PEPMASS=350.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WN-1316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1
INCHI=InChI=1S/C20H23N5O/c1-13-9-14(2)19(15(3)10-13)25(4)12-18(26)24-20-22-11-17(23-20)16-7-5-6-8-21-16/h5-11H,12H2,1-4H3,(H2,22,23,24,26)
INCHIAUX=JPLQUMVXDBHHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227023
SCANS=15540
56.049526	56.688908
79.053703	54.945984
91.05394	467.461761
103.055046	141.272125
105.071678	47.030991
117.067513	34.301189
117.071709	49.9249
119.085022	1231.796265
131.071625	74.538147
132.080276	590.630005
132.091888	98.177612
134.109665	107.176453
145.062195	51.298779
146.095932	2263.714844
147.104431	3579.323975
147.123169	33.338142
160.115982	38.803101
161.081009	102.382935
162.115982	75.452782
162.127853	19580.279297
162.138535	101.930061
162.142426	10.974369
162.151596	69.550438
163.122284	63.516186
163.149109	14.14178
173.080017	189.680054
350.200256	210.843933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227024
PEPMASS=390.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LY2334737 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(CCC)C(=O)Nc1nc(=O)n(C2OC(CO)C(O)C2(F)F)cc1
INCHI=InChI=1S/C17H25F2N3O5/c1-3-5-10(6-4-2)14(25)20-12-7-8-22(16(26)21-12)15-17(18,19)13(24)11(9-23)27-15/h7-8,10-11,13,15,23-24H,3-6,9H2,1-2H3,(H,20,21,25,26)
INCHIAUX=MEOYFIHNRBNEPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227024
SCANS=15541
33.758141	31.374462
39.023487	318.304657
41.038712	957.385742
43.05418	816.91217
48.97567	37.976032
55.05476	92.059326
57.069901	20947.40625
57.078827	223.696594
57.296154	16.151117
57.46698	23.216862
57.80809	21.17721
59.028461	488.789948
68.013947	100.291321
69.04509	574.242004
71.023392	70.649338
79.034943	354.260925
87.023399	607.513672
94.040222	662.588013
95.024124	1454.147827
99.116615	273.550781
107.029839	169.093262
112.036423	204.164551
112.050484	36802.457031
112.061226	400.348328
112.066246	50.441872
112.111099	41.608078
112.126671	12.775557
112.358482	15.28293
112.365135	10.941998
112.742973	12.179954
112.788284	19.892935
112.910835	22.164099
113.034836	71.101364
113.04792	621.761597
113.096634	18.339518
114.041779	30.845675
161.609802	28.305727
238.155136	533.861084
240.164383	52.004951
264.079102	3678.095703
264.089508	93.36615
266.74054	19.178728
390.182922	54.882633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227025
PEPMASS=560.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)
INCHIAUX=IBCIAMOTBDGBJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227025
SCANS=15542
56.050106	252.311874
58.066978	76.306801
70.064697	159.093124
86.060173	397.730774
100.075539	639.929565
109.044777	285.055664
109.05024	14.445337
119.085083	26.300974
251.125366	27.704201
269.031281	81.576538
269.038269	80.587791
270.088623	76.29306
271.031494	45.239201
271.050049	438.09314
295.040741	82.517136
298.082825	187.883484
305.061401	51.992523
307.057983	34.268147
323.082153	91.526207
333.050842	26.972153
333.057434	47.540039
334.059509	220.108704
334.067291	83.459335
336.081451	38.45261
338.071594	128.600342
350.097198	28.004478
351.064606	37.572609
352.072815	221.587677
354.067841	125.853615
359.131348	14.967954
361.085297	52.775951
378.073517	31.144863
379.088318	143.343323
381.08551	72.503868
381.099915	42.635269
407.129181	21.725426
431.118225	217.547531
443.108215	693.006775
445.091309	11.83868
445.105072	338.773468
451.138123	50.747562
459.139648	57.49659
461.108063	73.767204
461.118988	168.841705
462.12915	38.264553
463.115906	158.521622
560.168884	40.072891
560.187256	163.15918
560.193298	35.45166
562.188049	84.389015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227026
PEPMASS=472.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=630407-66-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3)cc2)cc2CCN(C)CCc2c1
INCHI=InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3
INCHIAUX=HIBWHHQXUSKNOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227026
SCANS=15543
44.049961	277.01001
68.047997	46.831734
70.065239	80.060005
91.055038	57.963783
105.069595	65.776489
107.048622	58.20953
115.054024	100.97699
117.070442	160.138168
119.085564	59.91766
125.014626	275.791748
135.079056	93.800957
162.128784	64.967667
206.118149	670.933472
291.067291	500.604004
291.076599	114.897919
304.075958	129.634094
318.076904	128.344894
332.091187	276.494232
332.099792	214.199448
346.113251	302.116028
472.134308	1604.875488
473.130219	161.630249
474.128601	374.401123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227027
PEPMASS=594.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227027
SCANS=15544
118.086723	118.255745
125.07103	38.171646
273.088684	308.728149
299.068726	616.071289
300.063599	48.181187
324.596924	12.318168
392.127777	742.61615
392.146515	12.190259
393.12323	66.43251
472.132507	58.554737
475.115479	820.851685
501.092377	3241.322021
501.126984	39.798264
503.10321	15.871942
594.134705	36.589424
594.150879	1236.065308
594.18103	37.598896
596.126404	22.381721
596.145569	14.766334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227028
PEPMASS=572.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227028
SCANS=15545
65.038895	243.207657
71.06028	101.537895
80.050659	56.36726
81.057495	98.095009
82.065056	109.482727
92.049355	7235.937988
92.058548	236.5186
94.064034	258.066406
96.056206	166.319611
97.040962	94.4711
98.071213	27.343481
103.053123	108.857422
109.063278	410.109955
110.059196	331.215363
113.017044	51.364246
120.029114	60.940578
120.035583	52.516926
120.044182	17912.421875
120.05706	112.191933
120.083328	44.328274
120.626419	25.943762
121.479836	11.436778
122.071129	2647.30957
122.079529	37.429001
123.080742	314.178925
131.062408	108.132942
133.076797	54.407825
134.070526	502.959625
146.070374	84.118195
147.090134	211.134857
148.072418	54.351475
149.095657	195.238037
154.043488	223.443008
158.072052	206.266602
159.07959	209.340866
175.036148	381.177307
175.097519	2390.693604
175.106979	136.903244
176.105362	3407.395264
196.092056	95.566147
234.08017	445.028992
251.10672	6654.810059
251.129639	48.761501
253.100006	120.786392
277.087311	142.26683
324.095428	965.878357
324.10556	157.541077
350.098969	94.021172
351.116486	85.371964
352.12561	26.05772
352.133759	176.939774
377.122345	900.119812
378.129547	3864.460693
378.154022	88.649452
394.140594	64.374596
394.150116	178.819763
398.117004	306.749969
409.090637	131.425323
419.078522	55.419144
435.119446	84.779945
435.130676	58.466911
436.106049	1406.821655
453.131622	24065.226562
453.156921	121.276543
454.384521	13.687644
454.582458	26.705381
455.015564	32.040073
455.530212	14.62079
479.10257	34.954357
479.110931	145.177826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227029
PEPMASS=328.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227029
SCANS=15546
39.023109	54.328949
41.038662	192.670288
44.049496	137.799637
56.013626	321.444763
56.018299	56.811722
69.033623	169.333191
72.029411	46.541229
72.035179	25.704382
72.044449	42858.402344
72.050201	67.33313
72.054489	424.753052
72.111389	17.836775
72.29084	55.515991
72.295784	50.809906
72.826935	23.249012
72.915871	31.193186
72.962006	30.053541
73.041573	112.416519
73.054642	36.160713
75.022102	148.525757
76.028595	53.727879
77.038818	105.066498
86.096596	49.889603
93.032921	196.450485
94.041901	111.467781
105.070129	396.980438
107.04866	57.703148
110.999977	951.938599
111.006996	43.067066
112.995338	48.368084
113.015373	52.326664
114.02784	31.752609
114.039528	12.215681
114.059189	40.035152
114.091362	43979.789062
114.104492	339.918549
114.771103	22.902382
114.83168	20.471008
115.417107	16.389799
125.014458	55.738365
129.010223	1162.015381
129.019867	33.955536
131.006699	51.332523
132.100677	98.774529
139.005386	259.880707
139.018097	36.537365
141.010345	650.370605
141.044479	122.517555
169.041168	813.843628
169.054901	41.277988
171.037003	76.037315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227030
PEPMASS=484.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embusartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227030
SCANS=15547
97.045822	78.898514
196.067734	328.557587
225.083008	1194.662354
227.057953	415.390045
247.064545	457.664734
427.157593	1495.040649
456.16861	1063.273315
456.180573	45.181343
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227031
PEPMASS=462.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embusartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227031
SCANS=15548
67.041504	91.553696
77.038025	669.924866
97.045372	279.162262
98.039696	417.536774
102.033363	165.458405
105.070404	64.396065
117.05722	80.184166
127.054878	155.711639
129.045959	375.566711
132.080139	170.53949
140.049911	201.482071
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151.054443	2776.018799
158.041107	204.707642
169.041016	84.1381
169.065521	175.292923
169.072372	57.911991
171.059723	3331.687012
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175.055817	10.453753
176.061768	1595.74707
177.056747	684.084229
178.065567	6428.387207
178.083801	116.394157
179.060898	628.959351
179.087112	26.148756
180.081772	351.013519
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183.061584	239.965103
184.057159	81.708748
184.066055	387.040497
185.062592	666.280518
188.048584	57.991909
192.067307	946.418457
195.058365	69.90731
196.05658	944.330627
196.068024	12385.712891
198.071701	8073.524414
198.588745	29.103992
205.061874	158.766998
205.076172	46430.714844
205.092957	311.576385
206.05954	41.017025
206.10582	23.511412
206.436386	12.790347
206.538376	20.710743
206.603241	23.7204
206.906464	11.634165
207.133469	37.147247
208.055542	5866.56543
208.068832	208.417542
210.031921	43.437202
210.105606	34.682056
210.112396	2414.625977
211.029633	14.007517
223.055237	86.117264
223.066055	1001.886536
224.074188	2562.176025
224.957886	23.932909
225.048691	28.025148
225.05957	179.748383
225.082581	66801.835938
225.100983	1136.591553
226.010071	34.450424
226.047958	31.821255
226.283615	29.475471
226.318085	24.663143
226.384369	38.410328
226.430161	15.961055
226.555252	43.260864
253.088974	14080.930664
253.113892	31.718332
253.291092	16.843054
255.090134	12.316599
329.105225	39.794636
386.180328	72.806602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227032
PEPMASS=491.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pemafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
INCHI=InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227032
SCANS=15549
51.023445	263.300598
56.050407	167.24791
57.03352	167.298477
65.039062	323.232452
69.034241	172.764893
77.038673	6306.088867
79.054108	7086.086426
91.054062	986.655273
93.071037	132.220047
95.048988	134.059265
103.055405	216.196808
104.061501	112.301872
105.034225	164.56723
105.069687	617.016357
106.066765	114.46991
106.073196	126.037788
106.993011	153.332764
106.99942	122.011841
107.01149	155.809677
107.024666	273.035065
107.032761	287.865173
107.038406	265.571899
107.049889	295546.09375
107.061676	17652.972656
107.138145	226.62355
107.341438	189.969009
107.349152	697.976501
107.355568	864.199036
107.360992	117.845024
109.064461	759.246582
117.068909	429.144348
119.037521	107.781693
119.048988	630.088196
119.086647	673.912415
120.043892	428.997223
120.055298	181.228363
121.065659	279.427704
123.04351	371.108826
123.079559	100.398872
124.0522	208.601089
129.071289	150.80011
130.063583	127.961082
132.044357	174.735107
132.055969	713.211182
132.079254	121.275909
133.051727	1249.351807
133.064575	195.198166
134.047195	1768.565674
134.059006	385.7323
134.071518	360.50116
135.079834	726.180359
137.059555	2913.41626
145.039337	393.655762
146.060867	1300.290039
147.055176	13340.790039
147.069931	228.549866
147.080414	1570.556763
148.054077	552.837585
159.054749	1062.975464
159.09198	872.908875
160.076111	296.613922
161.071716	748.564941
163.076019	2131.374023
165.0914	1831.296143
172.075043	132.434021
173.070602	2580.658936
173.085754	114.429916
175.086258	33050.234375
175.103256	219.955719
176.103256	170.139648
177.098297	191.387665
187.086334	280.985809
189.102295	612.777588
190.086426	498.274261
193.053696	190.082794
193.086533	96564.015625
193.10199	2722.423584
193.489914	194.26033
239.080444	201.606598
239.085526	134.884064
240.090332	287.496094
241.094971	152.989746
253.097229	1410.063477
254.106064	210.863983
265.132568	194.600388
278.118164	223.910629
280.121429	4064.843018
281.128662	13530.84082
282.147797	101.464722
293.125244	115.445892
295.14389	976.848938
296.147186	223.919754
297.123505	194.006744
298.135162	160.066193
299.13916	11690.71582
311.140289	574.665771
321.161072	855.109192
322.167297	280.500824
325.120636	1114.914185
326.119446	196.197571
327.134674	396.117554
339.133423	520.999878
340.139771	314.85437
341.149567	105.577698
349.156342	120.099022
351.170135	456.765808
352.174866	117.144806
367.1651	11750.878906
367.180267	103.92086
389.14917	180.762253
403.166077	452.050201
404.172424	1302.350586
405.180939	24382.480469
405.205811	100.325294
445.213135	4391.345703
473.209625	122.781349
491.217651	40668.5625
491.244629	466.80014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227033
PEPMASS=513.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pemafibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
INCHI=InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227033
SCANS=15550
32.286163	11.0
68.005653	11.0
166.294006	11.0
193.08699	91.0
252.105164	70.0
280.117065	73.0
281.13266	128.0
309.12088	11.0
323.319183	11.0
427.158875	196.5625
450.153015	11.0
454.307922	11.0
476.026459	11.0
513.193359	125.0
538.232178	11.0
738.753601	11.0
768.572021	11.0
995.483582	11.0
1240.903564	11.0
1284.20813	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227034
PEPMASS=523.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefoselisum [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)
INCHIAUX=ZINFAXPQMLDEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227034
SCANS=15551
84.057854	223.17775
85.010376	53.328739
97.012093	113.815498
100.014511	67.581024
107.06102	73.487167
110.070419	90.107162
112.019417	412.828461
121.040497	61.373379
125.003838	697.112732
128.081894	1456.586182
128.094101	12.972458
139.031906	294.759979
140.014999	181.88382
140.998611	94.572197
156.022644	276.418518
167.028	846.899475
169.024338	70.404121
209.014252	45.364788
211.029556	178.733322
324.05246	129.131577
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227035
PEPMASS=364.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LIBENZAPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
INCHI=InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)
INCHIAUX=AXTCRUUITQKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227035
SCANS=15552
56.049488	255.840225
82.064934	53.765877
84.080727	3847.003418
85.068314	19.769661
117.068771	82.289177
118.065254	749.687195
130.066742	150.364182
130.085861	104.698593
144.080078	192.861343
164.07164	122.831566
190.087128	535.77478
235.106232	89.747627
301.155396	525.099854
302.149414	125.305725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227036
PEPMASS=261.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenspiride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227036
SCANS=15553
51.023033	445.854523
59.88736	82.183228
67.054787	111.350609
68.048935	282.7211
77.038536	8433.242188
77.04509	110.494003
79.038239	90.896439
79.054199	12730.310547
79.06443	121.872536
82.065636	596.485901
84.08017	220.318741
94.065704	113.673294
95.049965	451.501892
96.080963	2596.550537
103.054222	8398.44043
103.064751	104.529892
105.044968	288.972076
105.06974	46054.082031
105.081619	129.992111
105.726639	56.470104
106.093872	20.772913
134.09404	217.721008
135.099625	118.673294
139.088745	107.645447
169.097382	1391.167114
200.143188	224.063736
217.169937	78.187256
232.132812	245.422302
261.160156	5182.111816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227037
PEPMASS=341.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nofecainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1
INCHI=InChI=1S/C20H24N2O3/c1-14(2)21-12-16(23)13-25-20-18-11-7-6-10-17(18)19(24)22(20)15-8-4-3-5-9-15/h3-11,14,16,20-21,23H,12-13H2,1-2H3
INCHIAUX=KUHVZVZAYMLXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227037
SCANS=15554
50.015575	310.799042
51.023022	1040.71582
77.038643	21207.300781
77.049995	173.948151
95.049217	1419.751465
102.034317	144.875381
105.033379	445.086334
105.044769	727.284668
120.043358	100.822784
130.028641	4743.549805
130.040405	252.920044
132.04393	222.312225
151.05336	98.334694
152.062256	978.794678
153.069641	2432.64502
179.073822	78.874664
180.08078	4826.302734
180.095856	59.072273
181.095978	41.443832
207.664993	26.00561
208.016174	98.169029
208.075745	87051.515625
208.093369	1397.165039
208.115448	37.013763
208.327744	23.286879
208.494598	74.488251
208.50293	104.722069
208.963898	32.048676
208.996078	10.461819
209.046432	10.755297
209.192337	28.775888
209.427719	17.68375
209.63327	29.210316
209.827148	59.499603
209.896591	29.941059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227038
PEPMASS=581.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP3026 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1
INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227038
SCANS=15555
257.140991	146.0
323.086029	56.0
344.168793	89.0
346.152985	91.0
373.179108	82.0
375.192749	225.148941
421.143982	246.0
438.175781	70.0
439.152771	65.0
466.173035	103.0
481.200745	1261.329712
481.271729	40.0
482.23642	105.960526
535.952026	104.0
581.312622	105.0
584.737122	11.0
585.018188	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227039
PEPMASS=374.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227039
SCANS=15556
39.023994	185.958405
53.038853	506.609375
55.019199	70.519882
63.022957	366.257233
65.038582	4326.978027
65.043762	112.012924
68.014503	91.624336
75.023384	78.647598
77.038643	398.676086
78.034035	165.825119
78.04628	859.154724
80.049431	3970.2771
81.033531	1715.836426
90.033638	2174.774902
90.040871	66.976311
92.025047	111.65052
92.049759	3126.100098
93.032928	556.79126
102.033325	234.652969
103.019783	283.998108
104.050629	189.781143
105.033699	224.111221
105.043846	70.152458
106.027565	57.155258
106.041496	535.352844
108.044228	7450.239258
115.054054	753.939636
118.029137	783.881775
118.051559	236.596573
118.056664	118.481941
120.044403	4887.493164
121.028633	703.644653
121.039589	125.251495
127.053955	184.979126
128.061707	462.601349
129.070145	650.13678
130.041046	392.670868
135.057541	194.07872
136.039398	2946.857422
136.048935	23.805571
136.059769	19.606937
137.046524	20.862656
138.054871	62.242836
139.054443	247.036591
140.048248	26.270658
141.070297	44.250034
145.064667	72.496552
147.04248	83.84697
148.03804	317.235443
149.036438	259.017059
152.061539	390.295624
154.060013	54.095016
154.074844	197.605072
155.05925	97.431221
156.082001	427.852417
162.042908	56.825371
165.069855	142.457687
166.064987	976.139587
168.067017	210.049301
168.08255	123.005737
169.07933	84.299934
178.062973	35.264973
179.060059	78.625198
181.058853	115.478676
181.064774	602.718323
181.073196	255.663437
182.059174	82.127022
182.083694	1022.891785
184.074829	472.233887
192.069901	61.164028
193.076843	27.576283
194.06015	59.516834
196.077621	222.329346
199.072327	53.550755
209.07016	345.084961
209.086487	90.657272
210.07692	118.358604
211.065125	68.21244
211.07283	84.231392
211.085831	811.815002
224.071716	40.847115
225.078369	297.386963
226.08075	101.98764
227.073822	65.153328
227.082657	273.43222
228.073547	64.764626
237.065521	590.653198
237.074692	34.280544
239.054779	282.290863
240.064255	644.609558
253.07019	61.777767
253.086426	49.433235
255.070602	35.909313
255.077927	665.749084
327.101562	56.289566
331.098724	67.547119
331.104736	16.485645
331.110199	285.895996
331.125732	11.440112
346.118591	1171.185059
356.103485	296.02887
374.080231	182.395981
374.114105	72942.492188
374.136993	1529.00708
374.642944	17.013924
374.674438	39.835331
374.686646	49.241711
375.097321	245.683716
375.319092	14.805044
375.35675	56.317242
375.446045	29.287519
375.929962	36.06036
376.008423	33.282677
376.577057	29.477812
376.609344	32.929401
376.752625	47.505859
377.71048	21.419403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227040
PEPMASS=386.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S 16924 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1
INCHI=InChI=1S/C22H24FNO4/c23-18-6-4-17(5-7-18)19(25)14-16-8-9-24(15-16)10-11-26-20-2-1-3-21-22(20)28-13-12-27-21/h1-7,16H,8-15H2
INCHIAUX=DXBFVLGYPFUTEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227040
SCANS=15557
41.026661	64.994217
42.030529	72.11071
44.050488	119.082802
51.022621	26.911999
56.049847	1114.801147
57.03418	30.564373
58.065277	3863.513184
67.054512	210.440506
68.049866	2367.665283
68.055412	88.07827
68.05938	93.546677
69.057365	5648.953125
69.064713	144.729828
69.070427	55.738705
77.038338	180.791443
79.053856	211.286697
80.049873	66.498215
81.057663	53.458073
82.065735	279.015259
91.054779	69.186356
94.06472	530.596802
95.028893	789.804443
96.080849	3229.99707
96.086349	13.541585
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103.05545	142.534607
105.069733	229.978149
106.063652	25.720249
107.012772	103.513687
107.049294	333.369171
109.044868	861.862488
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110.095932	71.340004
112.113014	90.475639
113.040634	42.355198
115.054001	55.309666
121.046745	141.699753
122.964775	26.769712
123.024086	8191.350586
123.033035	389.92865
123.036934	193.699539
123.043762	225.63623
123.059731	66.645851
125.040466	65.326736
127.054016	76.26326
133.063477	28.180847
135.048325	61.000168
135.059814	525.246643
145.046051	51.562611
146.052277	91.521812
147.058823	334.889893
149.03952	82.820786
149.075851	236.322021
151.038864	149.691711
151.055283	55.247463
152.06459	56.658283
153.069641	94.686043
161.058624	44.846973
162.083313	12.76437
163.056564	327.204529
163.092163	157.871552
165.053192	144.697906
165.072205	67.920815
173.076706	265.60025
177.071243	508.826141
179.070679	1196.005981
179.088898	19.381388
190.101929	33.634998
191.088531	284.241638
208.098679	76.051971
208.112106	133.418411
216.118408	358.720215
220.110123	103.326607
233.885895	32.85371
234.120377	41.092796
234.128952	16355.771484
234.145767	104.031616
235.118881	79.851936
235.124954	19.766699
235.255356	11.693725
235.453369	27.643152
235.624512	20.036411
236.137833	80.639931
368.165894	596.729248
386.176575	7333.520508
386.195374	21.366772
387.250977	32.590191
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227041
PEPMASS=484.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3
INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227041
SCANS=15558
39.022976	145.604477
41.039059	307.411713
51.023174	59.331722
56.04932	196.484421
70.06559	378.676819
78.033257	553.428772
83.024353	65.729317
84.08213	148.639709
85.085281	52.517723
92.049889	96.573013
94.052589	105.811523
95.058525	57.866375
96.045258	85.521004
98.096764	1768.403687
100.173912	36.88998
102.034027	3029.320312
102.040878	70.679413
116.047997	88.799194
117.057571	96.825989
118.064339	57.158817
119.060432	2270.473633
120.044098	977.477661
120.056358	42.309193
122.060143	34.076263
129.0448	3546.737549
129.887802	60.996689
129.909637	16.854422
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130.015472	116.330261
130.02861	56298.980469
130.05127	64.381073
130.133148	14.573707
130.359177	15.673437
130.437775	25.679323
130.481735	33.188171
130.514023	28.68869
130.823502	23.061031
130.917099	12.618387
130.952881	12.437391
130.969833	19.142036
131.092697	11.319299
131.145767	18.078867
131.648438	13.385843
133.075943	1594.101074
134.083618	1657.848755
162.05484	205.121414
169.076126	5509.645996
169.089767	171.361038
170.059402	72.007195
178.085541	275.500702
190.08551	625.306091
206.072479	97.112175
218.101227	384.774963
221.130875	108.242256
246.134155	143.04335
247.143951	26.073645
261.159943	1667.644775
261.1716	38.275501
264.075348	66.602692
264.097748	74.813683
264.113312	38076.433594
264.132111	247.102966
264.139496	13.429803
264.247925	17.127586
265.049744	47.139313
265.103363	200.484482
265.202087	18.371571
265.313538	28.022446
265.345337	14.500942
266.046814	38.561417
266.351562	21.949245
484.233704	514.352173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227042
PEPMASS=506.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecozotan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3
INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227042
SCANS=15559
262.166443	77.127098
506.21524	87.050056
506.229492	24.419592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227044
PEPMASS=359.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=936339-60-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1
INCHI=InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24)
INCHIAUX=WSEKTEUGRLFBSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227044
SCANS=15561
78.033966	225.34288
79.041931	326.441833
90.034035	129.424362
90.046371	69.350159
91.05484	161.714523
93.044846	1522.347168
95.059013	45.55518
96.044052	165.829681
103.054916	205.018753
104.061958	1101.07605
106.029488	35.680534
107.060471	951.558838
116.059578	65.186134
121.039452	2246.427002
130.065491	440.383606
131.047226	84.746994
131.060059	130.894867
133.040558	166.760696
135.055771	582.552063
142.066544	38.153057
144.080414	75.833305
145.040146	304.128479
196.073395	144.323364
198.093185	38.739521
223.088486	149.83931
235.108978	94.608017
246.104141	141.158112
249.087631	116.617981
264.112823	3945.777832
265.135254	15.810397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227045
PEPMASS=518.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Substituted piperidines-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1
INCHI=InChI=1S/C29H39N7O2/c1-29(2,30)28(38)31-25(14-8-11-21-9-4-3-5-10-21)27(37)36-19-17-23(18-20-36)24-13-7-6-12-22(24)15-16-26-32-34-35-33-26/h3-7,9-10,12-13,23,25H,8,11,14-20,30H2,1-2H3,(H,31,38)(H,32,33,34,35)
INCHIAUX=NLJAGSJEAGPLOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227045
SCANS=15562
25.018867	133.0
29.623549	92.0
42.035358	225.0
43.044849	126.0
44.054352	151.0
46.202358	11.0
48.273731	23.0
52.235558	86.0
55.054665	392.0
56.049778	3073.0
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58.04266	20.0
58.065384	8902.0
58.072891	240.0
58.755596	35.0
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68.048744	119.0
70.042831	109.0
70.065186	90.0
75.336601	103.0
81.043617	131.0
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84.080612	2546.0
84.569275	26.0
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103.086243	465.0
103.392197	27.0
104.062424	115.0
116.061531	110.0
117.072166	128.0
117.082367	122.0
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124.993446	138.0
129.054001	107.0
131.067261	101.0
131.085403	1937.020142
132.041824	12.0
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134.103622	116.0
141.070511	78.0
142.077774	98.0
143.094254	98.0
144.18602	46.0
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146.821274	51.0
147.090408	939.0
148.112244	1580.043213
148.787994	49.0
149.056335	24.0
157.08873	103.0
158.095505	287.0
159.089157	27.0
160.112991	160.0
161.094254	94.0
171.131393	128.0
186.122101	131.0
188.143707	2316.138428
197.111084	69.0
197.118423	177.117905
197.123474	83.882095
199.126282	226.0
201.135803	76.0
213.13858	979.0
214.225708	11.0
215.15387	152.0
230.164307	2129.203857
231.30687	52.0
231.397659	38.0
233.154617	42.0
233.164398	1093.0
235.130112	30.0
241.135849	39.0
242.139282	88.0
257.337463	65.0
257.71048	30.0
258.171387	5997.0
258.187256	126.0
258.197327	42.0
258.270538	21.0
284.149109	72.0
373.230682	68.0
405.267395	20.0
433.262482	100.0
433.271576	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227046
PEPMASS=513.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C
INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227046
SCANS=15563
25.225117	20.0
27.235722	11.0
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124.88987	11.0
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136.07695	72.0
147.740005	11.0
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336.234344	11.0
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349.753601	11.0
362.497925	11.0
364.225372	67.0
371.693909	11.0
374.290375	11.0
378.507568	11.0
381.94989	11.0
382.490326	11.0
397.576782	11.0
398.429047	11.0
424.796783	20.0
436.937225	11.0
442.113342	11.0
469.165375	107.0
488.916504	20.0
511.295624	60.0
513.183167	30.0
513.305176	1361.454102
514.317078	117.0
514.347229	80.0
516.222534	13.0
527.214233	115.0
534.266235	44.0
565.341492	75.0
650.018066	20.0
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779.340942	20.0
799.374023	21.0
859.41394	20.0
877.50177	22.0
917.113159	12.0
959.816467	20.0
1041.27478	20.0
1128.666138	12.0
1199.172974	21.0
1219.210938	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227047
PEPMASS=535.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umespirone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C
INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227047
SCANS=15564
84.080368	23.614861
98.09906	124.463036
247.179779	217.409653
535.290527	1041.754761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227048
PEPMASS=572.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227048
SCANS=15565
92.049026	1683.456665
110.060364	498.177338
120.044113	5050.967773
120.059242	70.647995
122.07193	620.885986
135.07811	257.146088
175.098526	624.626831
196.089981	80.962296
234.079193	163.693222
251.107498	2748.862549
252.10054	121.244743
324.095612	122.822044
377.116821	297.674713
378.130676	979.515747
419.076813	106.00164
436.107513	367.115723
453.131683	5343.425781
455.269745	30.614561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227049
PEPMASS=594.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227049
SCANS=15566
79.538315	10.307959
198.07254	40.073505
273.091644	77.799171
299.069611	339.372253
392.124207	378.463226
475.111938	471.092316
501.093201	1591.994141
501.117157	50.109734
502.084717	175.614288
594.150513	661.675598
825.842224	10.269078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227050
PEPMASS=366.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227050
SCANS=15567
38.963764	450.342072
40.961372	36.701694
114.090996	258.211761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227051
PEPMASS=350.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227051
SCANS=15568
72.04438	6117.908203
109.049683	402.675629
114.091377	11536.821289
114.098389	330.680359
115.153008	11.333736
122.059166	19.136639
136.073792	393.728851
152.068222	934.029419
222.108215	47.936588
223.118011	467.956177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227052
PEPMASS=328.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227052
SCANS=15569
41.040451	128.782532
44.050846	62.024738
56.013386	47.3773
65.038536	46.040771
69.03273	51.686657
72.044464	16999.640625
72.055733	66.278412
72.496086	13.932055
73.041466	19.474667
75.022896	98.945442
77.040619	43.976025
93.032852	78.842285
94.042473	56.880577
105.06971	123.758095
110.998985	331.755341
114.070084	71.268646
114.081413	41.824177
114.09156	15521.34375
114.101189	51.422554
114.106094	145.743088
115.098755	99.324066
129.010437	572.496887
132.103516	168.231293
139.005615	222.22403
141.010254	382.023743
169.041077	427.931213
169.048447	61.525887
171.038956	83.726395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227053
PEPMASS=462.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embusartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227053
SCANS=15570
77.0383	263.565308
98.040031	208.785034
102.0336	63.326096
115.055473	43.579292
127.060799	68.618935
129.044144	78.860352
133.045151	57.332588
147.0345	66.914413
150.046509	80.398094
151.054276	779.511963
152.048431	71.146774
153.081268	54.140659
158.040955	60.495327
159.059433	66.542038
169.065781	134.670532
170.054428	171.350525
171.059753	1414.487305
176.060822	438.126343
176.068298	91.74511
177.058105	234.321655
177.069336	1151.089844
178.065552	1766.09021
178.076874	239.182037
179.061005	139.566986
179.086807	63.162117
181.045425	264.351257
183.061798	84.889458
184.058594	116.742477
185.062103	230.095581
192.068985	97.835297
193.074509	28.41165
196.054733	142.110916
196.068558	4151.01709
196.084869	50.81665
197.063919	408.871002
197.925583	11.971498
198.071121	3316.602051
205.075745	18801.708984
205.086716	77.537025
205.095474	41.06879
206.115921	11.462176
207.084122	20.874182
208.055679	2412.082764
208.09671	64.031883
209.052856	85.490387
210.112778	744.432312
223.066605	354.564941
224.074249	1505.335815
224.791702	27.6187
225.082108	26879.476562
225.100418	147.99884
225.517563	10.669998
226.351898	36.206726
226.505798	21.123749
253.088272	5055.054688
253.108429	29.385386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227054
PEPMASS=484.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embusartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227054
SCANS=15571
97.044716	194.545059
189.040298	61.243816
197.074371	151.97258
199.080139	70.670616
205.077469	121.225967
225.080414	852.144714
227.057632	287.066864
247.06517	210.656799
427.158447	657.980591
441.157654	437.255768
456.173767	541.296997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227055
PEPMASS=491.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pemafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
INCHI=InChI=1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)
INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227055
SCANS=15572
51.023388	163.444366
55.017941	159.104065
57.033497	189.685715
65.037872	131.230057
69.033333	222.137695
77.038651	6457.275879
79.054169	7343.473633
81.069069	127.468361
87.449722	90.550636
91.053886	1176.105103
92.025574	85.444366
92.058197	118.970375
95.049065	263.24176
103.054581	194.298065
105.043358	211.031631
105.069511	550.789307
106.821365	132.761902
107.003418	93.04705
107.021767	453.390778
107.02964	393.36319
107.03627	184.990601
107.049522	268469.28125
107.061852	13991.77832
107.19326	88.461021
107.349113	641.174927
107.355621	787.440552
109.028313	88.373985
109.064735	785.759399
117.070435	384.413483
119.037346	398.399261
119.048347	851.767822
119.085869	738.414307
120.044479	841.547424
120.08931	139.562256
121.063942	240.801392
123.044441	321.137756
124.048317	97.113174
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125.062553	88.853973
132.044266	93.151848
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133.052429	982.210876
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145.038879	408.607269
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163.083405	297.286285
165.090881	1821.939453
173.071106	2343.562256
173.085556	172.152161
175.086472	25959.570312
187.087082	174.759384
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190.0858	201.476181
193.085999	70468.554688
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195.082611	96.511803
197.059326	215.795059
201.1017	147.510147
224.086212	103.91584
239.079269	135.668762
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240.087814	129.344147
241.098694	96.826279
253.096939	1099.289673
253.110016	86.616478
254.106842	173.778427
261.136078	112.362625
267.114655	136.944717
280.120819	3267.930176
281.128387	11167.724609
281.148285	200.957291
293.125702	270.743927
295.143188	952.413147
296.151367	296.052551
297.124054	209.845444
298.135712	100.860245
299.139038	8291.117188
311.138092	673.624023
321.158081	654.261108
322.165649	309.960938
325.120422	897.531555
326.121216	270.444519
327.133911	284.490814
339.139069	624.106873
340.145111	93.218056
349.156403	119.672867
351.170471	692.098572
367.165283	7457.975098
403.163727	738.525208
404.172546	1084.124023
405.165009	400.990387
405.181	18039.435547
405.206207	119.622696
445.213287	2822.236328
473.199036	107.319931
490.34201	154.695847
491.173523	87.678818
491.217865	24799.646484
491.246216	143.694611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227056
PEPMASS=523.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefoselisum [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CSC12)c1csc(N)n1
INCHI=InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)
INCHIAUX=ZINFAXPQMLDEEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227056
SCANS=15573
85.010323	40.874302
97.009521	39.879829
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107.060059	42.947819
112.021584	111.145676
124.018517	44.617512
125.003624	685.807739
125.013176	79.510147
128.081787	892.062134
139.032791	121.118217
140.014679	172.293213
140.999619	119.666679
153.021011	47.797291
156.022461	236.055283
167.026505	586.70166
169.023193	45.297363
181.017929	103.276474
211.032318	69.50502
231.049469	30.582973
244.064423	29.798784
245.054047	37.129383
249.026428	90.904411
277.02417	88.247887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227057
PEPMASS=364.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LIBENZAPRIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCC(NC1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
INCHI=InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)
INCHIAUX=AXTCRUUITQKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227057
SCANS=15574
56.04969	334.759918
70.064224	56.148602
83.069878	57.478779
84.080276	4642.322266
84.090858	12.945739
91.05529	100.612976
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95.04892	43.298923
112.071823	48.272675
118.065453	164.047272
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144.080856	153.080673
162.090622	55.323929
164.073456	44.447662
190.086914	424.851807
235.106491	82.766365
301.154114	458.028809
302.16449	14.84441
346.167908	22.576628
346.181549	30.921925
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227058
PEPMASS=261.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fenspiride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
INCHI=InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
INCHIAUX=FVNFBBAOMBJTST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227058
SCANS=15575
51.023396	986.051453
67.053009	166.927963
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169.096497	1090.826416
186.127319	92.020828
200.143692	52.062893
261.160034	3984.680176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227059
PEPMASS=341.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nofecainide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCC(O)COC1c2ccccc2C(=O)N1c1ccccc1
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INCHIAUX=KUHVZVZAYMLXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227059
SCANS=15576
50.015224	202.124908
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102.03421	99.864418
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208.034851	49.428764
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208.059509	55.74403
208.075974	97643.070312
208.084671	72.992165
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208.49469	75.58712
208.503159	104.137901
208.855453	34.41069
208.943222	16.28174
209.015015	40.293732
209.201736	25.928211
209.33075	14.611424
209.83197	31.158701
210.281036	34.338856
210.621994	46.629692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227060
PEPMASS=350.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WN-1316 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(N(C)CC(=O)Nc2ncc(-c3ccccn3)[nH]2)c(C)c1
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INCHIAUX=JPLQUMVXDBHHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227060
SCANS=15577
91.053268	82.809998
119.087364	267.849518
146.096588	288.814026
162.12796	2997.584961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227061
PEPMASS=374.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deferasirox [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
INCHI=InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
INCHIAUX=BOFQWVMAQOTZIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227061
SCANS=15578
39.022644	244.705551
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63.022736	943.011475
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227.080704	474.270081
228.072266	89.739059
237.066452	1314.003052
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300.1091	118.479599
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346.1185	2671.178955
356.101746	267.480377
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374.00473	97.036057
374.114166	133127.125
374.137115	6163.23584
374.675629	145.746887
374.686676	389.590515
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227062
PEPMASS=581.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP3026 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(Nc2ncnc(Nc3ccccc3S(=O)(=O)C(C)C)n2)ccc(N2CCC(N3CCN(C)CC3)CC2)c1
INCHI=InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)
INCHIAUX=MGGBYMDAPCCKCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227062
SCANS=15579
43.043606	36.968327
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227063
PEPMASS=386.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S 16924 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC1CCN(CCOc2cccc3c2OCCO3)C1)c1ccc(F)cc1
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INCHIAUX=DXBFVLGYPFUTEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227063
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384.162323	60.574364
386.1763	8253.000977
386.209839	69.823181
387.167053	27.769846
387.360504	23.043177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227064
PEPMASS=484.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecozotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1
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INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227064
SCANS=15581
39.023697	305.592651
41.039009	372.279694
56.050564	374.349152
70.064766	385.936554
74.017899	45.73613
77.038223	50.236607
78.034012	704.153992
84.080856	124.059647
95.059547	118.096611
96.044655	277.908722
98.096275	1594.419434
98.102707	68.379662
102.033493	3958.493164
107.048477	119.536682
110.095184	43.918175
116.049667	55.390301
118.063004	145.615509
119.060089	2218.376221
119.074074	20.998934
120.044464	828.499878
120.052971	64.750389
121.040565	273.387421
129.019241	61.076492
129.044312	3111.232178
129.96019	19.641724
129.986252	26.389774
129.995132	88.734764
130.003723	63.594021
130.011429	21.623772
130.028671	68356.398438
130.041458	3607.549316
130.127747	13.883075
130.275574	23.06069
130.35965	51.115261
130.368134	51.006413
130.647842	24.342413
130.865173	18.067141
130.882187	23.262362
130.927582	10.557527
130.941422	19.461388
131.003052	10.925282
131.759644	19.04126
133.075882	2394.592285
134.059784	91.497826
162.054413	528.498352
164.069946	88.399109
169.075974	6367.413574
169.096512	74.641014
178.085907	146.852631
190.083847	301.555267
218.104797	476.545959
220.121994	109.23201
221.130127	193.334473
246.101898	109.052979
247.146301	119.211197
261.159058	2185.824707
264.063782	69.770508
264.072174	40.375385
264.09082	28.438166
264.113434	42624.71875
264.13385	228.037109
265.13913	30.034576
265.14978	30.270342
265.335297	19.804508
265.5802	17.744864
266.115326	199.218765
484.234711	446.274475
485.224396	42.067905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227065
PEPMASS=506.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lecozotan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2c3OCCOc3ccc2)CC1
INCHI=InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3
INCHIAUX=NRPQELCNMADTOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227065
SCANS=15582
98.095886	93.053085
190.086609	38.195675
261.160889	302.057159
506.215546	284.666626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227066
PEPMASS=359.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=936339-60-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(-c2cc(Cc3ccc(COc4ccccn4)cc3)no2)cccn1
INCHI=InChI=1S/C21H18N4O2/c22-21-18(4-3-11-24-21)19-13-17(25-27-19)12-15-6-8-16(9-7-15)14-26-20-5-1-2-10-23-20/h1-11,13H,12,14H2,(H2,22,24)
INCHIAUX=WSEKTEUGRLFBSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227066
SCANS=15583
63.022625	98.842926
66.03553	131.593018
68.050491	65.066376
77.039078	161.674042
78.034309	229.241898
80.049469	660.876709
90.033562	43.119286
90.046585	143.577118
91.053909	316.185974
92.064201	51.729931
93.044647	2187.115967
94.027611	32.420464
96.044487	84.240417
102.047142	36.85722
103.029259	119.463684
103.05407	433.326813
104.062317	1359.154907
105.045914	68.689804
106.027893	67.476219
106.066048	214.689957
107.060265	1132.77356
115.054985	72.620308
116.048714	61.978317
117.069168	61.265511
118.050873	40.403572
119.04612	21.297626
119.059715	92.542191
120.962509	54.075832
121.039444	3473.44751
121.049698	44.344669
121.054878	46.429482
130.065475	334.331299
131.050079	244.228485
131.06131	74.164253
131.073776	64.542732
133.038315	350.083893
135.055191	1118.238403
142.064911	127.429626
144.080063	149.484314
145.039978	346.788574
146.035843	84.980225
168.080765	65.056374
170.060669	47.372059
172.054245	63.245022
196.078461	119.372353
198.089249	33.066643
198.093704	50.277733
209.110916	96.445808
218.082535	57.074886
223.08728	248.044037
235.113388	50.559875
236.116028	201.562515
237.102203	94.506073
247.086624	32.513012
247.092041	110.136345
247.108322	154.325699
249.08049	47.184475
249.089676	147.642059
262.097229	93.413666
264.113098	4920.074219
264.125031	75.557167
265.104309	44.646534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227068
PEPMASS=518.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Substituted piperidines-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)C(=O)NC(CCCc1ccccc1)C(=O)N1CCC(c2ccccc2CCc2n[nH]nn2)CC1
INCHI=InChI=1S/C29H39N7O2/c1-29(2,30)28(38)31-25(14-8-11-21-9-4-3-5-10-21)27(37)36-19-17-23(18-20-36)24-13-7-6-12-22(24)15-16-26-32-34-35-33-26/h3-7,9-10,12-13,23,25H,8,11,14-20,30H2,1-2H3,(H,31,38)(H,32,33,34,35)
INCHIAUX=NLJAGSJEAGPLOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227068
SCANS=15585
55.054722	335.141754
56.049557	2827.765869
58.065105	13482.355469
84.08075	2421.509277
103.086189	581.079163
117.068817	104.360802
129.071457	71.978119
131.085312	3440.584717
145.099503	743.423157
147.09111	1230.489746
148.111649	1466.45752
160.1138	180.021881
173.101608	109.208565
188.143463	1504.302246
197.11853	176.097992
215.147919	243.530731
230.165771	2495.220459
233.166077	539.022827
258.171753	6180.723145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227069
PEPMASS=535.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umespirone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C
INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227069
SCANS=15586
98.097565	135.2323
247.18074	510.380249
248.188934	34.219254
535.284973	18.673042
535.289795	1746.02832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227070
PEPMASS=513.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Umespirone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C(=O)C(C1=O)C2(C)C
INCHI=InChI=1S/C28H40N4O5/c1-5-6-14-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,2)3)15-10-9-13-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-4/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
INCHIAUX=BXNRTMZZILHVNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227070
SCANS=15587
53.038792	91.0
55.054081	274.0
58.065304	14.0
66.114021	118.0
69.069519	94.0
70.065109	135.0
77.039169	100.0
83.048782	851.0
84.080299	111.0
94.064163	76.0
98.019676	112.0
98.097	338.0
98.106773	27.0
118.063339	218.0
120.042809	234.0
120.082222	107.0
121.053154	108.0
123.043312	137.0
135.069397	201.0
150.091095	996.0
151.107498	11.0
168.064178	206.0
182.081802	86.0
191.117798	45.0
192.126602	99.0
211.072083	103.0
226.873566	12.0
247.177963	105.0
256.102051	61.0
267.13327	225.0
298.734283	90.0
364.222076	451.0
364.235748	359.0
376.621887	11.0
397.621002	11.0
512.70697	47.0
513.291687	420.244568
513.308228	3838.155029
513.347351	63.0
514.276489	98.0
514.846558	49.0
515.25647	32.0
515.588074	11.0
515.755676	27.0
516.669189	12.0
875.07074	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227071
PEPMASS=594.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227071
SCANS=15588
273.091217	219.307449
299.068329	639.576904
392.126038	1028.637817
475.115601	583.453613
501.092773	3407.421631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227072
PEPMASS=572.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB-839 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1cc(OC(F)(F)F)ccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)cc1
INCHI=InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
INCHIAUX=PRAAPINBUWJLGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227072
SCANS=15589
65.037903	160.267609
77.039749	22.607639
80.049812	68.290176
92.049263	4149.033691
92.056641	49.349548
92.064201	26.874094
94.065216	100.789467
96.055168	74.629822
106.06601	46.288258
108.054901	57.55357
109.062691	107.437401
110.060165	396.904083
110.069969	27.984337
120.044357	10125.506836
120.058128	33.260143
120.064888	51.325329
120.082222	24.890364
121.571625	20.53289
122.071243	1953.157715
122.078308	72.429443
124.090843	55.971745
131.059052	54.626385
133.075439	96.897774
134.070953	103.191933
135.080338	90.364464
143.062119	46.441013
147.09201	39.848076
150.102692	214.513641
154.039627	80.20295
158.070724	250.525421
175.037231	429.623322
175.097916	1562.262207
176.081573	104.709854
176.090881	50.208961
176.105576	1891.58374
196.091568	14.310785
203.091721	74.220131
207.06842	49.726948
234.075882	19.09523
234.083313	261.778748
251.107864	3951.767578
252.090683	73.150894
324.09024	101.835663
324.096466	435.296692
324.106293	50.065575
350.09845	57.857014
361.106903	49.86972
377.121002	629.800354
378.130371	2067.057373
378.216766	23.877552
394.149139	124.99324
398.115723	88.454491
409.091736	170.715363
435.120422	71.642929
436.10376	674.581177
452.948517	48.806431
453.131866	10889.400391
454.161774	46.399132
455.121918	40.613564
455.1297	479.322845
455.979553	10.597333
479.115906	77.200134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227073
PEPMASS=328.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227073
SCANS=15590
56.01421	135.111725
72.044296	20249.292969
72.053688	327.388367
72.78743	19.699669
72.885963	11.719838
73.039902	82.072411
93.034966	177.282043
105.069534	88.894165
110.999481	576.952087
113.015762	38.146183
114.07811	80.616554
114.091316	21094.572266
114.101425	278.734528
115.110023	27.613216
115.396484	17.582857
129.011612	647.117188
132.102417	58.439728
139.005447	177.953964
141.010345	553.245728
169.041809	602.956726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227074
PEPMASS=366.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofibride [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
INCHI=InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3
INCHIAUX=CXQGFLBVUNUQIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227074
SCANS=15591
38.963459	246.767151
40.962017	14.707664
72.045357	12.740067
114.091377	100.971619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227075
PEPMASS=462.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Embusartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc(C(=O)OC)cc(=O)n1Cc1c(F)cc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H24FN5O3/c1-3-4-7-19-12-18(25(33)34-2)14-23(32)31(19)15-17-11-10-16(13-22(17)26)20-8-5-6-9-21(20)24-27-29-30-28-24/h5-6,8-14H,3-4,7,15H2,1-2H3,(H,27,28,29,30)
INCHIAUX=LYVGOAYMIAQLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227075
SCANS=15592
52.018871	120.248207
67.042984	97.084236
77.038033	272.923401
97.046097	167.697861
98.040726	207.226639
105.07	109.769104
127.055412	134.377792
129.044907	108.205833
133.043625	93.132896
140.047272	137.315918
151.05452	1501.993896
159.058228	113.109955
164.06218	97.149216
169.045578	70.50164
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225.976196	36.189243
226.363251	14.309217
253.088776	7545.526367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227076
PEPMASS=484.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227076
SCANS=15593
97.045273	258.362518
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441.158142	1207.031372
456.16806	1021.650879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227077
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pemafibrate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(Oc1cccc(CN(CCCOc2ccc(OC)cc2)c2nc3ccccc3o2)c1)C(=O)O
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INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227077
SCANS=15594
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445.21286	2176.503174
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491.217865	18025.289062
491.245544	113.76712
491.347382	58.033089
492.248871	53.532219
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227078
PEPMASS=513.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pemafibrate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZHKNLJLMDFQVHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227078
SCANS=15595
43.015133	20.761616
428.167572	81.807083
513.201294	40.20879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227079
PEPMASS=424.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cephapirin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
INCHI=InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)
INCHIAUX=UQLLWWBDSUHNEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227079
SCANS=15596
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207.057526	302.688782
292.05838	662.793335
364.044708	335.224457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227080
PEPMASS=280.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenpiprane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C20H25N/c1-4-10-18(11-5-1)20(19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,20H,3,8-9,14-17H2
INCHIAUX=JXJPYHDHJZJWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227080
SCANS=15597
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282.878601	10.604583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227081
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLV-317 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SXASYKWUZQHLET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227081
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636.275635	181.621689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227082
PEPMASS=424.994
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=XLOHSVVOWVIPFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227082
SCANS=15599
108.036888	489.503662
150.034531	560.848511
186.955704	3060.584717
188.95369	1044.7854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227084
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227084
SCANS=15601
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192.089035	324.042053
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235.071564	4524.371582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227085
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-4392 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RRLWEQBPSAFVAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227085
SCANS=15602
42.034458	182.321686
56.049583	512.340393
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70.065132	3504.388916
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128.048889	150.911697
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133.081223	45.587463
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144.0448	83.821365
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187.125107	160.712158
188.13121	2199.23999
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202.085968	1022.200317
203.154465	4477.061523
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217.171051	522.83313
229.170334	150.245071
231.185669	6571.40625
232.201996	53.181675
232.668884	19.899961
245.12941	278.785767
392.233337	3951.364502
394.749542	27.053501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227086
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
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INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227086
SCANS=15603
39.023067	133.221237
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319.167633	549.053894
337.180481	420.424011
355.188965	375.78891
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227087
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227087
SCANS=15604
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534.215942	101.316963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227088
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
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INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227088
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227089
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL378856 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IDNIWMWKAMOXLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227089
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227090
PEPMASS=604.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Draflazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl
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INCHIAUX=IWMYIWLIESDFRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227090
SCANS=15607
42.034008	211.912247
44.049644	102.909256
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124.111542	69.00312
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312.155365	46.066914
314.170563	152.305588
317.184937	48.795689
326.170929	21.102114
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342.207733	50.654896
342.214996	31.214561
343.177643	19.936983
343.212097	23.286238
355.143158	27.160883
355.178528	34.665257
355.198181	17003.376953
355.219025	165.127899
355.254791	28.255829
356.228516	45.565861
357.140045	20.815586
383.185944	52.047024
383.193085	211.284348
400.187408	21.27449
400.194	59.17244
400.219971	18232.625
400.241882	178.909897
401.205597	39.005657
428.207642	23.552889
428.216522	91.280983
523.21344	31.032358
559.183899	4567.366211
559.235596	31.61249
560.173096	40.488819
560.649841	21.649506
561.162292	151.963974
561.181396	3911.651123
561.213867	62.167282
561.227417	35.112663
562.178284	44.909531
563.164001	27.233282
604.205688	1639.287476
604.233948	28.488924
605.187927	45.759647
606.203064	1550.639526
608.209961	19.923292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227091
PEPMASS=480.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cholylsarcosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)
INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227091
SCANS=15608
44.049564	1616.628784
44.053345	59.039364
55.017849	87.86409
55.05455	705.01355
57.069832	83.995682
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337.252686	2926.669678
337.273041	67.211975
355.261688	104.311165
355.267242	46.940655
426.300537	2790.9021
444.311005	150.128784
444.320099	39.273544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227092
PEPMASS=651.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambamustine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(Cc1cc(N(CCCl)CCCl)ccc1)NC(=O)C(N)Cc1ccc(F)cc1
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INCHIAUX=XPGDODOEEWLHOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227092
SCANS=15609
46.996494	54.574638
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138.071991	212.131271
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360.162018	12.656422
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390.157104	36.134769
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416.151947	322.658722
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428.172791	67.602959
557.256042	184.97142
565.240723	25.082844
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593.221619	45.868858
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615.218994	250.636749
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651.179932	29.077789
651.18988	276.854553
651.199036	84.883331
653.184753	125.245918
653.194397	240.468964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227093
PEPMASS=629.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ambamustine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CCSC)NC(=O)C(Cc1cc(N(CCCl)CCCl)ccc1)NC(=O)C(N)Cc1ccc(F)cc1
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INCHIAUX=XPGDODOEEWLHOI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227093
SCANS=15610
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565.239197	18.570524
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593.231689	148.649261
593.24176	31.373859
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227094
PEPMASS=427.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227094
SCANS=15611
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257.083832	2644.83374
258.067108	1858.44873
266.048553	230.196198
282.046021	87.671059
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227095
PEPMASS=544.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radalbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MUICUPWICXUNRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227095
SCANS=15612
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406.188843	231.43277
438.21048	2619.395264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227096
PEPMASS=566.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radalbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MUICUPWICXUNRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227096
SCANS=15613
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227097
PEPMASS=424.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cephapirin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UQLLWWBDSUHNEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227097
SCANS=15614
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364.038727	28.628246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227098
PEPMASS=264.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MELPERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
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INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227098
SCANS=15615
74.015228	252.641861
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247.167007	87.929764
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227099
PEPMASS=282.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Blarcamesine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
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INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227099
SCANS=15616
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227100
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JXJPYHDHJZJWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227100
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281.232361	64.002335
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282.216125	31.087828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227101
PEPMASS=604.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Draflazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CN(CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)CCN1CC(=O)Nc1c(Cl)cc(N)cc1Cl
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INCHIAUX=IWMYIWLIESDFRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227101
SCANS=15618
44.050694	36.987507
56.048969	175.0439
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68.049469	232.710144
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109.044914	420.460419
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163.091873	39.092808
188.996826	51.790863
203.060471	22.10343
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272.036346	21.493618
299.04364	18.370842
300.053497	574.335449
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302.050934	259.194519
302.05603	51.809593
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302.159637	16.592754
302.1716	18.001318
302.176208	27.460625
314.173401	35.127041
317.183105	33.614719
341.183594	422.57251
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342.190002	3297.645264
342.206207	42.176647
342.218201	28.427841
342.228119	18.790541
343.181763	39.269768
343.201752	82.393616
343.207123	91.27549
355.171295	28.028357
355.198822	6049.324219
355.221558	58.032135
357.203033	31.493959
383.188385	49.386311
383.194611	55.055668
400.219757	6666.950684
400.243347	11.084876
400.248474	24.491266
400.255585	34.701565
401.145477	12.926003
402.007874	17.567131
402.741364	10.580971
559.158875	46.060684
559.182922	1386.351196
559.216919	25.649969
561.182068	1303.514282
561.20636	14.883348
561.215027	15.839628
562.178406	35.903591
562.190125	80.781334
563.161987	17.573496
563.170349	61.066658
604.179626	10.077442
604.190979	23.562443
604.204224	520.713806
605.200623	87.567886
606.194336	91.424744
606.201904	259.146515
606.229126	19.196762
606.25116	20.44499
607.222046	43.919575
608.193848	16.387558
608.317078	13.858401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227102
PEPMASS=544.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radalbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1
INCHI=InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)
INCHIAUX=MUICUPWICXUNRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227102
SCANS=15619
27.29845	66.589767
38.016151	82.555878
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41.038963	1403.604492
43.054543	1633.62439
51.022827	98.146172
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57.06945	196.36412
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69.033119	413.816864
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79.054321	602.13031
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101.059502	272.625916
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111.090912	52.911701
116.061134	40.582127
119.088455	88.270355
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130.065125	308.582794
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135.026566	134.291656
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148.032257	121.799828
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162.037415	134.213135
163.045074	744.724609
163.059189	281.214722
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170.096619	54.834248
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180.084137	1300.646362
184.112183	108.650696
190.074387	93.36692
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194.098648	86.18969
198.338745	26.398716
206.063461	7386.64209
206.083237	43.295143
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208.058685	64.339973
214.069778	131.669708
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218.065308	258.717468
218.097839	188.07135
228.088669	85.085876
229.090759	94.211761
237.152542	110.412148
244.074417	136.37529
255.106003	227.459167
256.114746	438.844666
265.090698	235.191452
268.079346	36.622089
268.115662	114.124489
270.096832	200.467438
270.131805	616.425903
270.140533	44.882568
272.147034	297.929871
280.115875	281.640167
285.122711	80.297394
286.120544	123.347214
298.126404	4436.355469
301.151123	74.97686
316.136536	2548.508545
361.204041	50.29369
368.162933	232.964523
386.176239	2910.483154
388.196716	117.895866
388.226257	53.302689
404.190552	643.686035
438.21936	109.345238
439.212067	139.611832
545.407104	40.422733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227103
PEPMASS=341.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diphacinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
INCHIAUX=JYGLAHSAISAEAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227103
SCANS=15620
107.036919	231.900375
122.060524	471.249817
134.047028	383.201477
134.058182	134.45874
148.063263	529.381409
161.07019	111.973236
163.084076	76.919708
176.059006	245.286636
189.062164	141.466171
191.080811	1690.55249
207.076645	186.276581
235.070755	2214.359131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227105
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-4392 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1
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INCHIAUX=RRLWEQBPSAFVAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227105
SCANS=15622
42.033752	63.659317
56.049622	30.849821
70.065094	925.447021
84.080505	250.738434
84.086365	59.32732
97.076187	49.955673
98.097176	176.975876
106.077339	34.150631
118.063545	79.842926
126.115227	14.398788
128.048615	23.581499
132.081665	194.279953
133.088409	276.363037
144.079163	24.751453
145.086761	66.311729
145.092331	66.539436
148.112	288.168732
160.111633	378.783539
161.047562	46.089031
188.13121	288.143768
191.15419	51.352722
202.086334	134.52681
203.154449	768.413818
217.16748	69.606056
231.186523	1537.358521
245.128052	67.038033
392.234039	497.570953
393.22998	28.005732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227106
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
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INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227106
SCANS=15623
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103.053825	82.660622
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241.158234	85.326576
248.115341	61.328266
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249.163177	97.82058
251.143539	257.027374
253.122574	357.712128
253.152115	122.765678
255.13739	140.454834
255.143372	131.740494
260.123383	48.220825
261.12677	286.167938
263.143982	347.227875
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274.135162	79.051819
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277.159515	392.052551
279.138	158.166718
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279.174744	765.369141
286.136719	47.709023
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295.167145	100.284515
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297.185974	53.929672
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305.151367	53.153942
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311.162109	103.304893
319.16745	453.010376
337.177246	80.294662
355.18985	216.848312
400.023285	56.854668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227107
PEPMASS=636.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLV-317 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12
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INCHIAUX=SXASYKWUZQHLET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227107
SCANS=15624
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181.108185	1854.296387
182.085602	53.942173
183.092285	37.825783
185.108398	44.319901
195.093292	131.588715
197.106064	439.250153
211.122177	84.483261
221.108154	81.971504
223.098572	133.518707
225.108551	50.135056
227.143219	37.895275
228.147537	87.398857
238.133545	89.430161
241.007538	111.023941
249.117538	38.70171
277.177521	44.241772
284.051056	310.284149
284.059143	59.957424
298.066803	495.486694
298.092651	14.689508
313.075134	63.754929
323.060272	68.400475
323.064636	31.805244
325.076538	157.370941
327.092133	28.347044
337.081635	24.54892
349.079498	11.343561
351.09198	64.054047
373.073608	31.356609
376.099457	52.282124
378.101318	36.131783
390.10437	274.783234
392.120911	90.372208
393.103516	54.230465
393.116302	36.596828
404.122498	83.730476
420.128876	29.289135
425.106079	315.642456
425.111542	171.0448
437.111359	55.049931
454.140991	28.975922
456.152039	123.965645
468.150787	2201.751953
470.159302	17.672382
481.175171	94.523781
481.1828	48.053112
504.143127	54.913849
504.148407	44.012314
505.158569	68.521996
505.16449	29.505095
505.178741	234.775467
505.207062	29.628431
519.193176	55.027424
521.177551	858.896667
522.184998	99.522133
549.168945	94.71254
549.185669	390.087158
550.202881	19.509966
608.219116	41.41098
608.244629	1320.405884
609.242859	25.945866
609.261475	18.499475
636.251953	2538.290283
637.278503	13.79779
638.248657	71.661713
638.262085	82.821671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227108
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227108
SCANS=15625
39.022995	145.221924
41.039055	372.69577
44.050148	731.159424
56.049213	67.50515
57.057262	30.024599
57.070034	19161.837891
57.079933	154.75621
58.065342	4031.384277
58.994934	61.281055
59.0625	35.524864
59.989933	94.363823
70.065811	26.632326
72.080948	1983.568115
73.04055	58.801479
73.082542	104.314308
73.098694	27.084211
77.017647	115.339905
77.038208	70.508018
79.054436	216.024048
85.063713	492.104553
85.074463	51.559368
85.089523	69.430229
89.016861	79.489281
91.054031	150.114975
99.0914	74.980827
100.075249	219.180481
101.042595	143.415131
102.091705	1536.691162
103.055199	113.303581
104.049164	640.145264
106.064949	2947.998291
106.072952	80.824074
116.05117	176.799484
118.018326	108.988594
118.065033	649.815125
130.064072	86.862823
131.063217	85.43232
131.071793	27.691992
132.068161	285.945099
132.080338	358.464783
133.076019	12659.141602
133.086823	40.104507
133.093933	40.310024
134.028763	84.260048
134.06073	148.632294
134.068619	63.274673
134.084351	129.141083
135.026382	88.144173
136.031158	45.310787
136.042572	2338.544434
138.058655	1327.485718
139.055725	53.633289
142.064041	72.520294
144.080551	836.276794
145.075104	353.192627
146.096558	136.993515
147.092636	191.180573
148.083298	71.748146
149.029129	409.674927
152.055481	49.876915
156.138519	1327.723022
158.071838	170.603317
158.082809	182.666718
159.09108	378.778748
160.06781	134.830475
161.071899	4546.927734
161.081589	27.336803
162.079254	152.805161
162.0858	38.460964
162.778564	14.495295
163.030579	54.728069
166.057144	87.126335
171.104599	139.936981
172.112442	342.411804
173.084229	69.839767
173.106659	1691.689331
175.034088	45.371864
175.098892	220.634705
177.048889	55.785004
185.106277	73.74427
186.113434	203.704865
187.12175	870.672546
188.083557	54.4478
188.130035	880.121765
190.031448	49.381405
190.043304	2504.761475
190.051697	88.026512
192.059265	1940.395386
202.127548	62.344006
205.154221	123.871468
207.069656	90.170746
217.136627	37.75259
218.139908	46.045364
220.100052	8001.934082
220.11676	42.641483
225.067245	163.797531
232.144318	83.132225
233.149841	57.270302
243.149017	35.924301
245.13385	180.330658
251.084229	278.924866
253.076553	39.284805
257.140472	473.824707
258.131744	41.006649
258.147339	1297.393066
259.142975	57.410011
259.154449	1653.638306
260.152802	38.561497
262.095886	22.140671
268.110718	1452.209595
269.11853	222.041443
270.106567	82.035904
270.127014	34.703247
274.100189	2208.192871
276.117096	448.750305
278.123932	53.765968
285.141174	57.633739
287.066223	57.201946
291.128845	1397.534058
291.138092	155.325516
292.137177	468.463379
293.106781	147.193787
293.123566	108.618011
293.137787	54.750393
327.096344	498.675781
360.173859	237.468155
375.183594	128.529465
376.19339	1109.980957
428.177307	463.712982
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227109
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227109
SCANS=15626
72.080345	59.701942
95.071869	73.534126
126.03064	551.459656
149.068878	53.340286
198.113922	64.131821
256.141907	229.933716
279.120819	124.205048
281.128784	125.774658
281.137085	202.095657
281.146912	66.214424
315.082764	115.762741
334.122009	73.409798
391.177429	143.434875
416.16687	40.636356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227110
PEPMASS=550.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227110
SCANS=15627
38.964146	167.486237
142.009171	15.15932
297.108429	13.621863
432.149689	29.48749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227111
PEPMASS=260.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ILEPCIMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1
INCHI=InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
INCHIAUX=BLPUOQGPBJPXRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227111
SCANS=15628
36.001648	23.132832
37.005924	40.19059
38.017242	37.055168
39.023396	458.057983
41.038895	901.748596
41.04406	43.230892
42.034019	47.654957
51.023483	24.395294
55.017689	127.223221
55.053905	51.508286
56.049778	41.406651
63.022736	596.089111
65.039108	183.320801
67.054413	159.560944
69.069763	1510.641357
69.078209	31.447029
69.725159	12.795283
70.027687	42.185577
70.065987	111.302109
77.03965	98.942436
79.054352	60.737877
84.080582	266.43335
86.096626	1073.761475
86.103203	28.713037
88.885147	24.05722
89.00898	36.875488
89.038658	18272.111328
89.0485	222.137177
90.069893	12.992534
90.216949	11.376429
91.05439	752.056091
91.060837	35.183643
91.956207	14.687119
101.038971	56.24308
112.076111	899.581421
117.033302	10438.03418
117.044724	106.785156
117.724258	10.344528
118.040016	22.874456
119.050743	52.123249
135.043503	180.73201
145.028198	9912.240234
145.037842	191.255173
147.044174	2698.158447
147.052094	114.012489
159.079102	27.438774
163.036591	99.213234
163.042938	140.412445
175.038986	12837.206055
175.054993	23.915129
175.912537	11.381483
175.931335	11.447294
176.031662	36.692879
176.05423	16.840506
189.091034	48.707714
202.120346	26.252823
206.114349	21.428358
260.128387	1494.499268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227112
PEPMASS=502.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cholylsarcosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)
INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227112
SCANS=15629
80.947456	22.22477
82.946083	21.025133
112.035484	140.167969
190.821503	17.309708
413.261932	60.717548
413.266693	229.300858
413.298859	14.338342
431.271393	29.563131
431.283356	22.287561
466.299988	11.214033
484.305511	42.336224
484.32135	25.388838
485.298431	12.896153
502.283203	14.520962
502.314789	2233.069092
502.339874	37.026825
502.345154	14.481226
502.362549	44.858257
503.309906	27.91865
504.299805	21.575991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227113
PEPMASS=480.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cholylsarcosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)
INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227113
SCANS=15630
44.049648	318.051117
48.206196	12.339349
55.054619	146.49704
67.054413	98.742516
68.064011	12.177267
69.070518	31.524937
71.049164	14.821579
79.054718	165.619293
81.06987	272.438416
83.0494	31.372744
85.064323	100.661255
88.039268	80.10601
90.055122	2523.2229
90.066132	67.248466
90.071442	21.722692
91.049095	21.026541
91.059631	24.858114
93.069595	230.280167
95.086296	241.402435
98.059288	28.657841
105.069839	421.048981
107.08548	409.238098
107.088493	22.283205
109.064575	44.576847
109.101761	128.603806
111.079788	70.899559
117.069099	49.238586
119.086067	311.892822
121.101273	140.327438
123.080482	43.783405
123.115891	42.052139
128.069443	33.642895
131.084991	68.151283
131.088852	31.832495
133.101837	168.427963
133.108994	17.437372
135.116058	111.829117
142.07637	54.45956
143.085617	102.024971
145.097931	51.203964
145.101471	173.68457
147.115814	204.526138
149.096619	32.528374
149.133972	51.777653
151.114334	20.877501
155.085342	47.889999
157.100052	119.25116
158.078659	40.863419
159.117783	144.400909
161.131348	40.278305
169.097992	22.554476
169.102448	61.624645
171.116653	115.486526
172.096741	532.622314
173.136627	33.499855
175.148254	25.915646
177.126297	24.99968
183.116302	119.178177
185.095428	20.255432
185.132538	73.423065
186.113724	40.187958
187.150253	39.980556
188.208893	10.817887
189.16153	49.888554
191.14502	19.969534
197.130814	30.2118
199.147079	157.971802
203.143066	43.827332
209.131378	273.243713
209.143311	19.11507
211.152191	22.987131
212.127182	71.356506
212.153992	34.678753
213.163681	305.725586
213.171005	46.89642
214.13353	13.294745
215.140289	21.722656
215.18396	32.364773
217.161774	34.322029
223.147812	56.64463
225.132263	36.151264
225.159439	50.4212
226.143051	57.437881
227.142151	232.562088
227.18071	164.570145
229.158768	66.99221
237.158737	18.718504
237.164749	76.959709
238.145569	33.831726
240.18338	19.93379
241.160919	46.204933
241.196411	90.474609
243.171188	54.071892
250.143555	16.680487
252.159409	34.898876
252.184647	20.228209
253.192993	27.311974
255.171936	33.995281
264.155304	20.793795
265.196289	11.240579
269.193268	15.261067
281.195251	28.749514
293.225372	87.396027
295.20462	94.654007
295.242462	131.783691
301.21875	12.336288
309.222382	32.875706
309.258362	68.244141
319.233612	26.55011
319.243134	255.766754
320.221375	14.486997
330.196564	28.90612
332.224365	23.003939
337.252655	692.835999
337.262024	42.163418
355.259644	71.567924
384.252441	23.19368
426.299957	346.784271
426.306091	118.952301
426.32254	32.707264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227114
PEPMASS=427.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227114
SCANS=15631
39.024208	100.238655
56.050457	91.600708
64.018677	306.429443
66.033783	2038.556274
67.018303	106.61969
75.023132	105.268211
83.029922	50.895226
91.0308	330.777344
93.04467	920.209656
94.028915	136.053329
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113.04039	280.485748
116.99176	88.623528
118.040253	3055.355469
119.047859	3276.040039
119.059753	67.102097
121.039436	5340.018555
121.050774	35.531113
123.035049	557.078308
133.044556	2186.833008
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134.04039	165.063309
137.051132	197.374863
140.048615	552.485535
143.005737	6317.57373
143.017502	99.607048
144.039932	69.614708
145.003387	426.417633
146.034958	12822.845703
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146.056152	43.482803
147.028809	65.917717
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158.036148	275.403137
160.055832	2683.480957
166.052322	53.699154
167.060944	1343.254028
170.039749	1802.829468
185.051117	94.315651
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187.066559	7850.347168
187.08783	123.506134
214.034195	39.95816
214.077805	44618.515625
214.095474	177.399521
214.927429	31.763702
215.031067	37.589409
215.228394	13.256724
215.242935	24.270021
215.693893	32.268158
215.753021	25.331753
216.078705	139.882385
230.072159	407.93576
231.056946	67.866791
239.073318	3599.194092
240.057358	292.08786
257.08371	675.581543
258.069733	230.736862
262.052734	85.893333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227115
PEPMASS=424.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cephapirin [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=UQLLWWBDSUHNEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227115
SCANS=15632
20.889879	68.729858
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208.05275	183.276688
209.036438	454.481842
292.05838	383.477142
320.051636	121.296066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227116
PEPMASS=264.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MELPERONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
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INCHIAUX=DKMFBWQBDIGMHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227116
SCANS=15633
41.040295	106.041389
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165.070953	35158.828125
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166.157761	18.129431
246.164597	62.810432
246.171997	109.260292
264.175415	956.96582
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227117
PEPMASS=280.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fenpiprane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCN2CCCCC2)c2ccccc2)cc1
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INCHIAUX=JXJPYHDHJZJWRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227117
SCANS=15634
38.015526	32.114098
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168.27211	14.140807
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178.075424	111.217163
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183.080017	64.861221
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280.205627	30949.919922
280.226685	116.365067
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227118
PEPMASS=636.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SLV-317 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2n[nH]nc2CN2CCOCC2)CC1Cc1c[nH]c2ccccc12
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INCHIAUX=SXASYKWUZQHLET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227118
SCANS=15635
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637.261353	143.791107
638.250671	52.552597
638.266113	65.054367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227119
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=IWMYIWLIESDFRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227119
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605.194885	28.714964
606.189453	71.748505
606.200867	158.243011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227120
PEPMASS=544.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Radalbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)(COC3CCOC3)CC2)CC1
INCHI=InChI=1S/C30H41NO6S/c1-20-5-7-21(8-6-20)27(32)31(25-17-24(11-13-29(2,3)4)38-26(25)28(33)34)22-9-14-30(35,15-10-22)19-37-23-12-16-36-18-23/h5,17,21-23,35H,6-10,12,14-16,18-19H2,1-4H3,(H,33,34)
INCHIAUX=MUICUPWICXUNRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227120
SCANS=15637
39.023418	225.810791
41.038818	1110.997437
43.054142	2199.584961
57.070301	352.613678
67.054077	4780.64502
71.049255	21041.300781
71.058998	327.176117
77.038826	3632.238525
79.053726	1103.643921
81.069595	2191.347168
83.049271	524.827881
83.089088	32.358734
84.044289	84.883049
91.054146	6520.758301
93.059746	57.67149
93.070122	29238.126953
95.085823	53600.714844
95.09774	1916.922241
95.368042	129.542725
105.045082	231.21814
109.064499	1649.036987
111.080185	2150.51001
119.049248	213.386765
119.085953	640.83844
121.101509	191.667557
125.042694	358.349579
130.063736	322.760864
131.083176	378.315399
134.059769	1018.583557
137.04245	578.85022
137.057144	374.456085
144.079926	455.605804
148.108719	37.151115
159.104767	122.286469
163.044479	1350.042114
163.054825	261.995331
165.07457	1082.397339
178.068375	647.586121
180.083923	2548.336426
187.045837	136.667557
188.054596	183.403427
191.054489	104.252312
192.083588	410.217072
194.09375	203.599228
204.084396	113.302231
206.063675	14204.946289
206.098022	64.943497
207.059998	350.80011
216.08577	382.173798
218.064285	377.662323
222.12561	194.094604
232.077927	248.417892
242.061584	99.939552
244.11496	345.756927
254.100555	49.272003
256.114563	477.081543
270.125977	321.418701
270.132599	404.881195
272.146301	480.480988
280.117584	557.578918
283.099854	300.154083
286.127747	86.996063
298.126343	6844.823242
316.136383	4280.217773
360.197723	126.592636
368.166656	425.617645
386.180054	5143.825684
404.189178	1016.256958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227121
PEPMASS=341.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Diphacinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
INCHIAUX=JYGLAHSAISAEAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227121
SCANS=15638
41.039692	41.030869
61.010056	90.193565
79.021843	39.882011
107.035805	115.011002
120.069878	90.690834
122.06057	264.82486
131.060547	38.539177
134.047363	308.823547
134.061279	48.846992
148.062668	474.962555
148.076218	29.993242
149.044876	29.495506
149.070587	498.232147
149.079163	55.686829
150.057083	51.318855
161.072113	121.733696
163.085175	134.462479
163.090149	68.410667
173.065826	26.950171
176.057144	96.068604
177.069336	118.582581
189.064102	53.381771
191.081253	1481.916626
191.10202	23.052031
192.087387	66.979454
207.072906	27.273542
207.079697	78.041847
235.070831	1405.492188
236.89743	12.294338
253.083481	38.603317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227122
PEPMASS=282.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Blarcamesine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3
INCHIAUX=BOTHKNZTGGXFEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227122
SCANS=15639
37.201927	36.462982
39.023556	46.578358
42.033848	662.480469
43.042213	284.085205
43.045757	48.058887
46.065155	103.068054
51.025055	120.498367
53.038628	274.827454
55.05444	6436.348145
55.061951	82.595718
56.049862	201.668594
57.974369	41.091537
58.05476	104.84346
58.065201	27640.904297
58.074005	199.196518
58.127987	12.282704
58.28598	28.258915
58.290676	12.300758
58.615604	19.348589
58.648926	15.768942
58.735916	12.441772
58.772961	19.995953
58.808891	16.659788
58.817116	10.658107
59.062344	150.477142
65.038048	255.860367
77.038376	4901.558594
77.043953	103.122116
77.050125	51.771313
89.038719	41.708527
90.04528	46.116043
91.054329	3220.178467
91.059387	92.526901
91.065628	14.219667
92.064873	23.560646
92.27227	10.409154
95.048592	118.927681
103.052788	46.92881
105.033554	10265.173828
105.043114	346.792175
105.877098	14.981076
107.084061	14.514613
115.053764	240.600952
128.061554	83.614891
129.06955	191.539703
141.071609	49.584648
145.062851	38.556618
151.053787	23.753172
152.062454	150.197754
155.059402	30.740782
165.069458	141.461853
167.085663	219.624542
177.067749	52.332062
181.101837	58.192585
183.080597	2885.017334
183.109253	34.143044
184.547134	11.105637
193.099548	34.580578
195.080322	217.80629
219.118668	58.721081
237.127075	315.767303
282.185028	491.387909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227123
PEPMASS=392.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Opc-4392 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C)c(N2CCN(CCCOc3cc4c(cc3)ccc(=O)[nH]4)CC2)ccc1
INCHI=InChI=1S/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)
INCHIAUX=RRLWEQBPSAFVAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227123
SCANS=15640
42.033684	89.556618
56.049133	248.372086
70.065208	1117.754395
72.080452	103.863472
84.081345	316.335907
98.09642	278.97702
103.053902	99.888062
105.070038	92.910568
118.065018	72.59166
120.080467	61.033562
130.065872	78.037094
132.081848	440.290161
145.088943	112.751045
148.112183	391.891022
160.112137	373.632233
160.132355	69.566063
174.055664	31.270451
175.123978	13.10603
187.124161	55.815418
188.127319	180.428513
188.132187	270.970001
202.084991	195.606766
203.154327	882.367615
231.185471	1643.546509
245.130753	146.235458
392.233337	689.04895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227124
PEPMASS=393.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dexamethasone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
INCHI=InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=UREBDLICKHMUKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227124
SCANS=15641
41.039272	266.613068
43.018013	452.581024
55.05468	116.994888
57.033897	140.373123
67.053734	402.512848
69.070045	278.724945
71.049347	125.289368
77.038719	419.753174
79.053932	399.43335
81.070274	164.675079
83.048325	100.874763
91.054062	1103.238281
93.070129	805.33667
95.04895	279.645508
95.085365	605.106445
97.062889	65.977913
105.07003	884.008179
105.083641	89.498344
107.049797	78.496742
107.085518	643.759644
108.057587	199.306213
109.101562	277.862762
111.045685	94.245369
111.079712	237.792419
115.055069	86.356453
116.062538	168.914169
117.06971	391.296753
119.085449	994.79364
121.064865	2306.160889
121.100655	224.016541
123.07048	129.071304
123.079849	277.005127
125.060143	189.186676
125.095627	146.295364
128.061829	107.92025
129.068802	242.378784
131.084381	563.561279
132.05629	60.738354
133.064041	163.934692
133.101151	118.982697
135.081116	725.002319
137.062622	36.449867
137.096939	130.94725
141.070831	168.967545
143.086304	460.25647
144.056259	155.251556
145.065277	321.963135
145.099792	281.917542
147.080093	2636.878418
149.075546	65.951759
149.096359	328.981689
151.076569	61.313011
153.08696	95.84182
155.086243	449.681244
158.072433	231.990082
159.080139	708.931396
161.09642	514.453186
165.072617	85.460228
167.08548	71.297134
170.070602	69.584717
171.080215	738.443176
173.095825	600.506409
177.093109	67.847679
179.085892	172.115921
183.078674	153.614517
183.084122	66.632858
183.116989	89.948677
185.093918	468.308228
187.074844	304.430328
187.111069	222.139221
194.106186	55.392063
195.0793	102.686455
197.097076	175.32309
199.111237	220.145416
204.092514	248.260193
206.106888	65.277588
209.095047	257.551117
209.133194	225.889587
211.110229	234.12706
211.118835	59.495541
213.127686	251.437103
215.1073	204.145523
216.092224	20.478657
219.118454	278.745148
221.091736	76.858681
221.098022	168.212479
221.133316	127.842041
222.104156	308.767365
223.112045	351.949402
225.126831	212.987228
227.107315	68.444504
227.14389	257.340179
229.12355	68.958611
234.10231	53.940788
235.102661	78.194839
235.112503	236.640182
235.147415	57.678432
237.127609	1338.885132
237.162552	23.980707
239.106781	19.504501
239.143143	501.771606
241.122131	122.237343
245.097504	45.77832
248.120361	165.06456
249.162872	57.944073
251.144318	194.061462
253.122086	157.608078
254.12648	174.879639
260.123169	99.350464
261.1633	86.458679
262.134613	216.243576
263.142365	673.62384
265.155304	158.532288
267.139374	164.234818
267.17337	83.519524
274.134308	32.07233
275.144043	133.602036
277.159332	401.488434
278.166473	455.57135
279.136017	27.220787
279.175293	501.65097
281.152008	97.467384
289.157288	144.640121
291.171661	340.06073
296.172241	98.437729
301.153259	23.008114
320.167694	63.2435
337.177155	98.199333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227125
PEPMASS=325.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL378856 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)NC(=O)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O4S/c1-9(2)21-15(19)17-12-7-10(20-3)5-6-11(12)16-14(18)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,18)
INCHIAUX=IDNIWMWKAMOXLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227125
SCANS=15642
41.038357	98.981171
43.053589	96.452133
61.010521	233.585037
77.038605	218.813705
79.041237	65.612595
95.049095	296.966675
104.050041	17.435585
107.036217	338.571594
110.059723	96.627884
116.050003	74.509766
118.053375	56.813534
119.060356	113.939133
120.068832	591.53717
122.059418	950.147278
124.075569	161.08078
131.059265	175.794632
132.067825	1161.825562
133.052094	121.397568
134.046509	514.787842
136.077194	56.005157
137.069946	123.206276
146.059464	346.050476
147.05513	113.615837
147.067993	39.278774
148.063095	2182.330322
148.075699	69.134834
149.061981	103.479843
150.056702	41.804821
151.087555	104.55899
159.056854	101.625641
160.063324	210.102295
162.042984	166.401459
163.050797	627.414734
163.086823	3089.960205
164.099655	85.898636
173.072006	242.776505
174.042786	47.312122
175.086594	347.045624
176.057587	394.015472
177.056702	14.588153
178.07399	1713.618408
189.065369	253.294617
191.08165	2217.307617
207.074799	182.117859
211.091095	181.14415
217.060333	91.358772
221.073242	237.676834
224.060974	61.264603
235.071869	1007.014832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227127
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227127
SCANS=15644
37.502094	84.987778
39.023941	156.84642
41.039131	259.510162
44.049637	657.517334
44.055683	76.633438
57.042133	33.964794
57.055416	45.459061
57.070065	19642.767578
57.078217	180.430725
57.920052	24.704842
58.065186	4122.315918
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71.989021	70.034164
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91.052902	186.987122
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100.073448	151.898438
101.040985	212.121521
102.091125	1233.752075
103.054573	127.871521
104.049355	693.817322
104.053841	54.804184
106.065033	2671.450195
106.073631	42.183971
116.047867	118.826202
117.055969	323.281189
117.069847	174.828949
118.06485	867.338867
119.050552	38.128735
120.081436	20.714769
129.068802	54.300488
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132.068192	396.282349
132.080063	123.85791
133.066635	104.454826
133.075958	12625.155273
133.089554	256.254913
134.027283	79.808105
134.071533	212.120224
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142.0625	82.595459
142.097626	33.562145
142.122025	148.501831
144.081299	859.049377
145.076202	396.1987
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149.036667	18.449806
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156.112015	81.964806
156.13768	1095.473633
157.073029	52.827126
158.07016	81.370422
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159.077515	129.689575
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160.065094	152.173752
160.112457	41.110687
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166.057404	82.869682
172.111221	268.733368
173.082443	296.899628
173.107254	1513.131714
173.116302	164.115723
174.066788	57.009552
175.031677	100.509995
175.09642	268.734894
176.079285	34.094456
176.128098	30.895544
186.113724	71.823143
187.123138	1099.826416
190.043839	2236.546387
191.05043	544.62793
192.059082	1982.44519
194.053635	118.68042
202.123077	65.873596
205.156723	102.494858
207.070312	150.99585
214.133865	53.153828
217.138351	99.930984
218.140472	183.35376
220.100082	8153.953613
220.109711	148.589478
220.12149	31.807777
221.095291	48.210983
222.095306	187.937546
225.068375	24.187052
232.145111	83.663773
239.085724	63.906437
244.151642	42.635818
245.134125	142.151703
251.084686	357.362488
253.072647	48.726585
257.139008	218.87236
258.147888	2144.593262
259.17868	42.213306
260.151154	62.329021
262.102783	92.83873
268.111206	1470.611206
269.128662	48.938305
270.106262	43.640938
273.193756	45.83062
274.100739	2348.315186
276.684204	30.336462
277.106079	46.956989
287.085907	54.437672
291.116058	109.250313
291.127777	1917.441162
291.141479	43.716053
291.149506	60.509151
293.104034	43.857365
293.124115	71.624214
293.14444	183.788055
327.09436	418.898926
327.101074	88.16214
337.12796	44.196453
360.170715	102.610008
375.186615	91.093544
376.193848	1320.739502
428.179474	211.919632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227128
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227128
SCANS=15645
57.069164	170.630463
67.039772	119.63546
126.031502	879.747131
133.075027	53.494137
158.025208	40.467171
198.113022	85.553566
208.13121	155.573624
208.135269	23.127733
254.129425	18.788794
256.141602	148.164505
279.12149	261.638031
280.133057	25.16712
281.136993	195.068619
293.108521	34.34306
315.080139	55.008152
315.091522	158.692352
334.113586	60.069809
334.121399	85.557137
349.077728	71.643799
359.109833	40.498814
359.116241	23.471403
371.117188	120.938354
391.173798	82.997345
391.17868	85.861961
416.174622	237.315964
534.212219	36.528412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227129
PEPMASS=260.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ILEPCIMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc2c(cc1)OCO2)N1CCCCC1
INCHI=InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2
INCHIAUX=BLPUOQGPBJPXRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227129
SCANS=15646
37.007576	76.17028
39.023563	680.154175
41.03854	613.399658
55.018784	163.148163
56.013657	75.307632
56.049725	68.135063
63.022678	625.759399
65.03849	400.629028
67.055466	74.831375
69.070183	2172.174561
70.028961	194.897812
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84.081642	478.539917
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89.038361	24157.123047
89.05056	122.81517
89.483009	18.840652
89.617233	13.829125
89.69809	19.212786
89.917236	17.748226
90.348755	27.942154
91.054337	1430.170166
101.038971	87.78698
105.033012	75.998009
112.07534	657.037292
116.98835	56.019947
117.033539	14808.236328
117.043434	69.139748
119.049568	137.889389
129.04393	75.145401
135.043411	284.417664
145.028397	13807.356445
145.043182	103.133827
145.543335	50.077843
146.19194	15.939976
147.043671	2941.449951
159.077072	117.324051
163.036957	394.188629
175.03891	17402.681641
175.054672	95.524155
175.353394	22.687283
260.127136	1760.82312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227130
PEPMASS=480.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cholylsarcosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)
INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227130
SCANS=15647
44.049507	465.541565
55.054214	237.301102
67.053963	195.148361
69.069862	101.345047
77.039032	70.533218
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81.069557	331.526428
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91.062088	15.380548
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105.070236	362.611267
107.085579	346.384338
107.094681	13.246578
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117.068275	72.740669
119.08519	273.217987
119.088654	54.238071
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123.079498	152.999222
123.116463	136.328522
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128.070724	52.165066
131.085892	165.221298
133.101364	353.594177
133.107635	33.995552
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137.094818	36.838715
143.086044	240.295364
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147.11116	63.830303
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149.095154	37.141445
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157.101318	229.443695
159.117935	135.765289
161.13089	133.575134
163.112946	30.457602
163.150772	11.350963
169.101044	129.487106
171.115463	112.349571
172.096359	712.847473
173.132172	94.380707
175.112595	96.893295
175.143326	14.524413
176.15387	24.130789
177.12915	34.788746
181.099869	40.10284
183.115829	76.266861
185.133179	92.485054
187.110397	59.934448
187.146591	24.939617
189.164597	78.864365
190.129501	26.288103
191.141602	27.794191
193.09874	36.179611
196.123901	21.48032
197.093903	15.388716
197.134018	44.552944
198.113647	91.021523
199.147583	266.233521
209.132523	291.990936
211.149231	126.856377
212.12796	145.993744
213.162903	389.141144
214.174545	20.876158
215.179077	68.953613
223.146469	60.860008
224.127411	23.145176
225.165176	80.348305
226.141815	18.740219
227.143188	287.856049
227.181213	172.433777
229.160751	71.216896
231.174774	49.985176
238.144409	105.012238
238.167404	26.263412
239.180206	77.484886
241.156982	38.425301
241.195892	124.525421
243.173935	72.742264
252.160721	56.683422
253.192978	23.922695
255.209641	58.114334
263.178558	19.068403
264.159698	19.908318
269.187469	27.965994
277.195648	71.760422
281.191528	37.484322
293.226013	94.355652
295.204285	87.050873
295.211273	13.789283
295.241791	210.795273
309.254761	60.034225
318.208008	33.875511
319.240173	239.475372
319.24707	191.55928
320.220703	19.153955
337.252136	645.860046
337.263489	42.221397
337.272156	26.633984
355.260742	97.716095
426.302032	712.884766
427.289337	41.847149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227131
PEPMASS=502.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cholylsarcosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
INCHI=InChI=1S/C27H45NO6/c1-15(5-8-23(32)28(4)14-24(33)34)18-6-7-19-25-20(13-22(31)27(18,19)3)26(2)10-9-17(29)11-16(26)12-21(25)30/h15-22,25,29-31H,5-14H2,1-4H3,(H,33,34)
INCHIAUX=DRRMEMPJCIGHMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227131
SCANS=15648
80.947327	12.735576
101.002663	15.490425
112.035454	107.042435
413.254242	11.144833
413.266937	386.73233
413.276489	26.004822
414.250519	10.397767
414.263489	55.022495
431.273132	10.176087
448.272797	13.571708
484.287079	11.522946
484.302704	167.46167
485.298004	10.526943
485.313385	28.759201
502.256348	10.180081
502.313629	3212.532227
502.347321	15.777823
502.358368	16.566853
503.30368	24.840244
503.342621	14.943105
504.311157	18.967548
504.326416	26.35729
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227132
PEPMASS=427.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=897644-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1c(F)cccc1Cl)Nc1c(-c2ncncc2)c(-c2ccc(F)cc2)no1
INCHI=InChI=1S/C21H13ClF2N4O2/c22-15-2-1-3-16(24)14(15)10-18(29)27-21-19(17-8-9-25-11-26-17)20(28-30-21)12-4-6-13(23)7-5-12/h1-9,11H,10H2,(H,27,29)
INCHIAUX=OHMPXDCOVKOOAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227132
SCANS=15649
39.02216	296.496674
64.018333	244.946854
66.034119	2067.269775
67.018097	291.596283
81.045982	70.023972
91.029007	331.935608
93.04496	1575.367188
94.028702	127.505623
95.028969	1965.012207
95.043785	79.680908
96.055672	1389.836792
111.047585	115.773033
118.039772	2952.506836
120.056213	848.06488
121.039528	5342.193848
123.034851	707.558167
132.056259	267.114624
133.043839	2271.500977
137.049469	446.814301
138.033539	204.498123
140.049179	1012.882751
143.0056	6483.273926
145.002045	896.851807
146.034698	14849.37793
160.055496	2477.959229
167.059753	698.361633
170.039749	1688.12085
186.058441	359.692383
187.066559	8269.004883
189.052963	99.247185
214.077957	50056.257812
214.096603	453.000824
214.926239	50.155064
215.265076	38.749062
230.072037	436.690704
239.072449	4168.937988
239.084335	119.302628
257.080597	645.295959
258.066833	512.583618
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227133
PEPMASS=391.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1
INCHI=InChI=1S/C22H16F2N4O/c1-22(2,29)19-8-9-28-18(12-26-21(28)27-19)13-6-7-16(23)15(10-13)20-14(11-25)4-3-5-17(20)24/h3-10,12,29H,1-2H3
INCHIAUX=HMRARORRDHCLOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227133
SCANS=15650
37.008087	65.992996
39.272949	33.85537
42.034035	65.257347
43.018158	83.566879
66.034706	46.654739
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320.100067	30.598682
321.10321	32.036579
322.11438	42.49818
331.080597	47.279331
333.094025	669.874207
346.115631	80.852287
347.096252	199.662704
347.110626	15903.292969
347.124573	96.559677
347.132568	90.863167
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348.129517	53.580532
348.138947	77.185013
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350.126526	175.974716
357.101379	31.401945
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361.091431	53.176785
361.127441	178.297226
362.132111	200.383881
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363.141693	2004.318481
373.125366	2798.37915
375.105408	684.213806
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376.112793	11461.635742
376.134827	133.568436
390.965546	28.529701
391.017395	24.944437
391.06842	43.922523
391.099823	127.605988
391.136658	37385.144531
391.161713	174.313461
391.265259	24.862795
392.109863	29.06629
392.163818	70.134926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227134
PEPMASS=396.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morniflumate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1
INCHI=InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
INCHIAUX=LDXSPUSKBDTEKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227134
SCANS=15651
41.038593	130.740601
42.03384	597.558777
58.065956	427.093323
70.065285	3722.060791
78.033234	161.329697
84.080734	2005.721558
86.096611	623.906677
114.091492	22678.474609
114.952744	58.461815
132.101822	564.184265
145.025986	209.716354
265.058044	3978.451172
266.081604	107.513939
309.085388	1280.008911
309.095703	159.998779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227135
PEPMASS=315.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABP-700 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1(OC(=O)c2cncn2C(C)c2ccccc2)CC1
INCHI=InChI=1S/C17H18N2O4/c1-12(13-6-4-3-5-7-13)19-11-18-10-14(19)15(20)23-17(8-9-17)16(21)22-2/h3-7,10-12H,8-9H2,1-2H3
INCHIAUX=DRAFVCKNYNQOKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227135
SCANS=15652
41.039368	37.110115
44.702724	82.414757
51.02491	181.831482
52.018715	116.186325
56.769165	18.636606
67.029327	1590.370605
68.013077	3010.356934
68.020035	147.44162
69.034988	62.297291
77.038551	4233.812988
77.045181	73.604156
79.054398	6196.68457
79.060501	80.662018
79.069206	42.3979
91.610252	25.853472
94.764359	16.086596
94.907303	72.405716
94.928253	35.985126
94.963516	29.40176
94.969711	74.994514
94.980171	24.473099
94.997414	162.806305
95.005974	70.617561
95.012161	259.443024
95.024261	134759.71875
95.035736	3074.265625
95.132507	10.934922
95.143745	29.750055
95.299904	36.593262
95.306343	333.624542
95.312378	270.802399
95.500298	41.54509
95.514114	19.97624
95.519165	11.301832
95.558998	19.824226
95.588539	35.632851
95.608871	49.717873
95.622223	21.401627
95.661972	19.169079
95.697205	44.346039
95.720276	15.019865
95.749359	39.175575
95.768532	24.187042
95.782578	16.16666
95.792099	38.187096
95.821487	46.079342
95.857742	10.335525
95.910614	12.444244
95.948997	29.553555
95.962967	29.830372
95.977974	46.885948
95.995224	43.396957
96.020988	1474.076782
96.106064	22.619747
96.223808	33.705883
96.28849	57.469608
96.304039	15.567749
96.413437	25.204035
97.889534	16.269764
103.046318	90.542236
103.054268	4663.898926
103.063072	44.908367
104.062775	68.209961
105.026199	11.696972
105.043739	315.226135
105.054749	134.784576
105.070007	48673.695312
105.082863	440.813629
105.370186	44.038517
105.537224	27.026257
105.679161	15.72497
105.722694	18.696367
105.789894	32.584236
105.911186	15.940111
106.029503	12.131219
106.092491	36.439526
106.438599	25.073034
109.037956	49.665714
113.023727	40.613415
113.03447	3080.026123
113.048012	42.225086
151.050705	784.726379
179.04483	1862.589111
180.040253	39.590523
211.071228	2807.895752
212.281128	11.763595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227136
PEPMASS=392.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIPITROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
INCHIAUX=NJDYXRUUHUXUDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227136
SCANS=15653
72.983345	135.014099
83.049187	774.434753
84.052162	93.180534
89.038658	4826.142578
89.046867	86.180534
98.999573	1740.667114
124.998894	404.532532
125.015572	214853.625
125.028877	5409.409668
125.33931	587.491577
125.346222	591.047302
125.35321	16.884947
125.482162	30.196453
125.674553	13.753979
125.765823	21.884947
125.803581	51.936333
125.828957	41.543427
125.841446	40.982265
125.863686	19.246021
125.871765	79.244202
125.878876	12.376989
125.959915	38.228287
126.069923	22.0
126.090424	49.13097
126.105194	30.507957
126.198212	46.277855
126.279633	57.968166
126.301491	58.523876
127.012123	18073.396484
127.020866	168.724533
168.030792	146.702591
250.075348	1162.598389
374.081757	2042.351074
376.079865	770.750122
392.092133	4360.557617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227137
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=galanthamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
INCHIAUX=ASUTZQLVASHGKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227137
SCANS=15654
39.023712	48.293411
42.034611	87.575531
43.01812	142.16629
44.050098	377.99881
44.053082	39.827576
51.022381	59.429935
53.038628	250.593781
55.018108	2292.57959
55.025005	110.672173
55.054417	95.415535
58.065388	764.847107
67.054466	52.763855
69.033058	60.279484
77.038376	533.591858
79.0532	251.091141
81.034859	115.068008
81.071983	89.454643
91.053841	1104.94812
93.069153	246.553925
93.072769	72.463364
94.041023	153.620499
102.045761	91.619667
103.05442	305.202515
105.069946	949.445251
105.077728	71.780655
107.048141	130.546097
107.086479	79.132317
108.057762	80.668282
108.081505	55.25618
109.065613	289.518463
112.07515	24.907692
115.054855	488.484711
116.064499	163.299545
117.069916	304.928864
119.085426	59.949478
121.064468	299.296722
123.042801	32.931034
123.078896	180.160706
127.053665	340.412384
128.061798	882.161987
129.081741	12.941455
131.049271	267.743134
131.084961	142.012985
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133.066132	44.026241
133.101685	59.619419
134.098038	157.887726
135.080002	719.994019
141.069	685.110352
143.046997	82.975143
144.056412	490.358429
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148.088226	56.941616
150.090347	28.84289
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153.070572	537.72345
155.049194	505.852173
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160.082001	67.033386
161.060257	143.231232
161.097397	382.721191
162.107452	32.982292
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175.075302	733.423584
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182.072403	2345.218018
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183.044662	2077.566406
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185.096115	993.500061
187.076157	221.763824
189.070068	63.9296
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191.086151	316.085297
193.102036	63.283012
194.075623	74.271149
195.076233	124.943466
196.090805	64.117706
197.058853	306.65448
197.096939	626.188843
198.067627	6467.728516
198.094635	98.564819
201.092804	82.282394
203.10672	1126.565918
204.104355	41.443176
207.07634	92.858147
207.079681	301.859589
209.066696	35.445461
209.095612	1383.007568
210.065887	293.330444
211.115067	28.307482
213.091125	15238.938477
213.109863	136.830948
214.065384	37.717854
215.279449	25.434837
216.076782	53.056049
221.098175	30.089218
224.083344	62.036987
224.092407	48.755085
225.091385	1409.102417
226.098206	127.195847
227.072891	58.713264
227.089523	41.860176
229.085449	349.460632
231.101318	3338.774658
231.11322	85.416679
239.106125	185.356064
239.113922	22.319317
239.127533	15.342043
242.096283	124.237343
245.120911	75.855614
254.520874	42.746548
255.126343	254.98674
257.129883	37.414516
270.147705	1077.299438
288.158325	728.370422
288.167175	23.7146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227138
PEPMASS=322.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC 663284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2
INCHI=InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
INCHIAUX=BMKPVDQDJQWBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227138
SCANS=15655
33.300098	83.579659
39.022522	91.27063
41.039238	432.036469
42.033852	2064.206299
43.054649	272.843567
44.04961	119.905952
45.033615	341.429932
54.033806	112.615166
56.049492	1515.731934
58.06485	465.539337
68.049408	899.184265
69.07058	207.546066
70.065132	9461.90918
70.744423	27.68906
72.081093	882.801331
78.033699	122.62188
82.064926	237.693863
84.080971	3201.848389
85.051971	425.392517
85.208977	14.642035
86.096146	865.147827
92.050201	76.344528
94.02919	96.986565
96.081581	178.134354
98.059715	2733.173584
100.075737	10515.28418
100.090904	91.208252
102.033539	716.466431
112.074951	666.341675
114.09137	23327.230469
114.103523	153.243454
114.166481	15.966411
116.049469	399.673706
130.02832	612.57196
131.059006	108.803261
143.060669	594.137268
154.049896	101.033592
155.060654	126.72937
156.04454	144.067184
160.038956	113.993279
171.05394	198.830139
173.035278	244.443375
173.070389	106.418427
174.054626	119.317657
175.049637	333.761047
183.057327	151.478882
189.020782	162.653549
194.001114	946.329712
199.050858	1322.647461
201.066315	922.121643
209.013504	88.196739
211.051437	88.344528
213.066406	102.791748
214.060577	227.098846
217.016113	2380.144531
228.080658	85.87236
235.027359	2372.335449
237.024826	149.964493
237.041473	807.51825
258.123108	116.758156
286.119476	1521.240356
322.096527	129.912674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227139
PEPMASS=384.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227139
SCANS=15656
45.033787	1082.501587
46.065456	3440.341797
46.074104	20.117416
58.065113	128.312439
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104.0494	811.515625
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136.033249	227.321518
137.029373	7674.140137
138.017212	124.043297
139.150467	19.741011
141.000763	134.21933
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148.021011	151.118134
149.999695	121.098793
151.0457	510.140259
151.690521	46.020512
152.016678	666.038269
153.046753	157.076416
161.029755	102.632759
162.036865	996.744446
163.044937	5419.821777
165.0401	104.407112
165.060654	246.781189
167.117569	319.305756
178.030899	286.086853
184.079727	120.549667
193.937012	115.347878
194.063156	415.79776
195.071381	3686.98291
210.057709	926.600525
214.994644	1449.818237
217.010284	7039.879395
217.841187	57.16713
217.961746	25.183411
220.949158	173.743088
221.934372	351.052521
231.022293	112.20565
233.003769	83.067574
243.024063	319.249573
258.026459	1075.928955
275.052246	550.654175
278.956055	5806.367188
280.952209	236.555145
280.971802	2903.621826
280.97937	183.108871
282.96524	66.604416
306.988403	1212.722656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227140
PEPMASS=444.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-28326 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C
INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)
INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227140
SCANS=15657
130.04567	10.555346
444.265656	73.0
1246.06665	10.444654
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227141
PEPMASS=422.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-28326 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C
INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)
INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227141
SCANS=15658
39.023502	75.286064
57.033905	690.587891
67.053307	523.640259
77.039131	1320.119263
79.054146	369.957977
84.080566	364.835449
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93.069946	2397.340088
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95.050087	92.780579
103.054733	637.371887
105.069855	4889.371582
109.934418	23.729832
110.059784	371.575653
120.080505	8405.169922
120.089928	77.556435
121.064827	1306.869751
121.08976	90.024025
134.097046	285.939362
135.097839	95.896805
136.111008	786.943604
148.055984	60.092663
148.076126	100637.726562
148.090469	1676.343384
148.111588	240.830811
148.319107	45.862801
148.42836	100.792168
148.487305	23.933069
148.863251	59.660965
148.873062	15.820281
149.032928	104.405411
149.059753	31223.728516
149.154663	32.742382
149.171341	19.6598
149.180389	39.497917
149.597046	10.575397
149.623947	23.107801
149.713959	22.325294
149.757889	10.35791
150.844727	20.750076
162.128036	218.118057
163.131927	82.092476
174.127716	323.853668
188.143677	426.16391
190.123047	224.574371
204.008759	29.620205
204.057175	90.217255
204.087112	155.396759
204.102264	84455.710938
204.119293	1310.806519
204.20311	14.462794
204.5159	73.225395
205.260193	18.711943
205.456528	18.305468
205.553864	26.909782
205.601151	19.665674
217.134033	94.165909
217.171143	473.187103
219.185852	270.093201
220.189499	73.555519
287.175079	1712.707031
287.187988	79.823326
422.280273	2635.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227142
PEPMASS=417.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aderbasib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1
INCHI=InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)
INCHIAUX=DJXMSZSZEIKLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227142
SCANS=15659
41.039375	195.038757
42.034164	483.008636
43.018135	278.038757
43.02956	396.080322
53.038658	512.830994
55.017799	372.0
55.053852	495.860199
58.028217	99.164604
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65.038612	480.130249
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68.04937	854.883301
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70.029152	496.816254
70.065269	129.147018
76.039032	1468.784668
77.023315	602.715698
77.038368	1862.930908
79.053986	5240.61084
80.013	807.500244
80.049767	1473.957642
81.03344	453.315247
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82.028198	755.896118
82.064972	1421.671997
84.045868	103.627647
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87.018547	183.969238
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93.03434	57.740311
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103.0541	257.046356
103.058983	116.17469
104.049339	532.123474
105.042191	91.580101
106.028046	174.190964
106.065285	4571.833984
107.049332	1865.987183
107.072815	5297.777832
108.068718	99.485016
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114.055405	242.938492
116.049194	700.375977
118.039879	260.44986
118.064987	2815.420898
119.04808	2832.023193
119.058411	212.01239
120.081253	1596.205444
121.039604	363.466644
121.075813	147.696365
122.079529	175.982422
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122.096069	2443.102295
124.038803	541.664795
124.075806	1211.724731
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128.034805	645.921448
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135.042709	266.558136
135.055801	583.901001
135.073074	79.246506
136.0755	553.64801
137.060394	168.930481
138.055191	823.707947
138.091705	383.007202
140.070923	439.232544
142.087311	591.318848
144.07869	92.056335
146.05983	1731.748657
146.0979	261.57132
147.044281	225.112671
147.092224	158.341599
149.071121	1000.685242
150.054276	593.654968
150.078964	571.683594
150.090759	1755.344727
152.070419	5375.464355
153.065094	101.424294
159.092606	160.549347
162.055237	1158.224243
163.121384	1507.544067
165.027237	67.740311
165.101822	308.994812
166.08696	5333.682129
166.925949	43.047543
167.043427	303.748322
168.10173	2551.056641
171.09259	109.268478
177.064743	434.387573
178.05011	113.727127
178.086533	1402.647339
181.096603	160.852982
182.078232	108.584496
189.102768	1915.234741
190.087112	66.593285
194.081406	4701.843262
195.090881	171.970261
196.06073	80.519379
196.072525	78.038757
197.061096	103.376747
209.092422	573.845215
210.072968	154.337997
211.083603	745.801758
222.076279	12551.026367
222.094635	56.203358
227.102264	22729.25
227.115662	240.081116
228.135071	143.722733
384.192047	1197.903931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227143
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227143
SCANS=15660
42.034325	272.109161
44.049797	1080.730469
55.05489	685.639771
56.049469	812.291321
69.070366	336.644867
70.065689	2507.063965
72.08255	184.988785
79.053757	221.059402
81.070137	1469.602051
84.081139	331.646484
96.081306	173.86116
98.096649	28931.527344
98.108322	306.97052
98.384987	19.741966
109.045219	611.346252
159.041458	7614.343262
159.055969	83.857483
169.169418	365.699921
204.064774	92.817253
284.126221	66712.226562
284.146301	727.952515
284.953369	23.316818
285.321533	33.648998
285.453369	35.298084
285.552765	22.64646
286.741791	41.75568
355.199036	372.598267
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227144
PEPMASS=472.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8033 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1
INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227144
SCANS=15661
42.035778	106.465652
92.048943	91.652802
93.052505	66.137085
107.059586	192.658661
155.029633	62.54343
165.070175	63.583553
166.067322	76.566582
177.067917	14.538193
190.065262	128.457001
191.072617	58.981712
204.080383	308.469879
230.085327	87.747833
231.092529	59.798088
257.09613	52.008823
272.111359	44.102142
272.118011	587.328918
272.124725	45.162373
273.100922	43.738441
291.120605	23.837452
300.004669	16.613617
300.084686	55.448578
300.095459	68.185623
300.113312	51443.09375
300.133179	765.806702
300.750488	11.50348
301.069	30.878963
301.236664	33.434246
301.245728	14.967489
302.072571	30.966799
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302.195831	15.958064
302.736084	15.296466
316.105621	243.306992
316.109161	529.914551
316.123688	36.937073
364.072388	26.878422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227145
PEPMASS=494.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8033 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1
INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227145
SCANS=15662
177.00827	38.169903
300.105316	70.137978
300.115356	185.072571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227146
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defensamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
INCHI=InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)
INCHIAUX=GBTVWZMJUZJPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227146
SCANS=15663
38.015213	79.619942
39.023495	507.258087
39.027412	54.661953
41.038883	1490.696411
41.042618	12.794278
42.035213	54.398479
43.05471	3626.30835
43.060703	85.270302
53.038635	35.190197
55.054024	184.483063
59.012966	82.91851
65.038734	302.288177
71.085449	1375.831787
71.092369	65.842407
77.038971	88.584572
79.053978	202.898849
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81.070068	495.254639
91.047859	25.612333
91.054077	17472.287109
91.061615	47.137745
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93.03315	38.052296
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94.040871	161.326859
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103.055054	46.733376
105.069473	56.53788
107.049454	1068.604248
107.073509	36.934616
108.079849	257.487457
109.064728	756.0755
109.07019	35.918823
109.075226	18.874992
115.053719	37.532467
116.062775	37.169956
117.055962	27.491488
117.069687	57.028946
118.065445	882.079285
118.75843	17.183147
119.033363	10.171449
119.049187	7779.425781
119.059021	142.668442
119.073685	42.983593
120.049385	47.378696
120.059097	13.44041
121.028564	335.722382
121.063637	61.339043
122.036804	343.08432
135.046448	57.419224
135.067383	87.268265
136.007172	12.932695
136.067307	29.922382
136.075989	21005.369141
136.087158	126.965752
136.09549	74.007454
136.886887	13.630404
136.966507	20.254416
137.059967	9733.117188
137.069763	184.560623
137.165848	16.508455
137.212006	21.579283
137.217117	12.956038
137.27916	20.640715
137.697205	15.096242
137.785355	12.315939
138.134338	10.024191
147.044662	1133.881592
148.053055	42.186428
151.0746	213.917603
179.070587	3556.474854
196.097366	1033.908203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227147
PEPMASS=416.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227147
SCANS=15664
79.053871	29.832005
83.030006	13.880498
91.056175	12.291387
94.063293	20.758474
96.045181	16.078033
106.064034	22.369658
109.0448	2486.082764
109.054115	16.762651
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110.106926	10.778596
119.060959	26.717741
122.096733	18.348425
130.061417	12.2286
134.060455	32.280842
155.059509	218.189209
158.057907	42.830563
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166.086517	22.804743
172.06366	71.180939
183.057007	75.169304
185.068573	69.011192
186.05101	23.94195
186.054611	78.107979
189.101257	17.416809
199.050827	61.434456
200.08255	55.784771
201.065002	30.565443
211.049576	202.69194
222.079056	26.383102
227.102158	71.306046
228.077057	2721.90625
228.098801	27.825998
229.069901	14.792662
229.075302	23.009678
241.08667	15.828818
260.092834	19.326025
308.090942	26.672899
308.097229	92.068626
321.105743	47.384071
322.093384	22.59181
322.100098	261.001099
336.114655	473.871094
336.124329	40.008297
337.092896	10.41133
337.106293	19.053223
337.12207	3884.517334
337.134766	77.993973
337.145416	30.935543
337.164246	16.018543
337.172607	14.838768
338.116577	66.65416
416.103302	13.985149
416.108093	160.339127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227149
PEPMASS=609.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1
INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227149
SCANS=15666
55.054546	22.46085
67.054466	47.994495
82.060822	22.625326
82.065056	863.244568
82.071617	68.445381
94.065567	41.460308
121.076042	1822.70105
121.085373	102.961693
129.069016	27.428091
135.088043	61.098122
135.091858	205.933563
136.096619	47.300442
148.098984	38.646049
149.106949	26.864899
158.97641	5518.755371
158.983475	45.517818
159.986191	46.557442
160.973389	3226.368408
160.981598	88.593277
160.9879	17.486814
162.210358	25.668957
162.969604	171.031601
164.035431	29.631105
179.048416	46.738258
187.007675	54.889332
188.012451	20.729603
189.002869	51.466511
230.060608	255.379471
243.071823	84.468102
265.030823	92.653053
267.026917	55.842747
297.123779	37.4259
314.081329	24.303133
324.056183	27.735395
325.112762	128.297424
325.117249	48.393654
378.096832	66.41497
379.10434	25.790615
387.088654	25.62561
387.09671	24.480789
405.108307	624.914246
405.113953	57.369133
431.124756	46.349514
432.131042	38.373108
445.128906	53.959583
445.14151	358.205353
446.135132	29.545893
483.119659	69.310478
485.118347	55.639267
511.105621	20.081644
511.111511	77.673637
512.111328	85.904236
512.118958	32.056438
513.11084	96.434074
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575.082642	51.876965
576.084534	873.505615
577.091003	128.002396
578.084045	879.444458
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590.581482	36.633369
590.68811	20.351521
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590.929565	22.844788
591.044006	49.171227
591.060669	18.422874
591.068298	83.08535
591.079773	112.410034
591.109009	41600.886719
591.137512	279.874847
591.539917	25.106911
591.692444	23.882143
591.845154	21.009512
592.091492	209.874542
592.155273	21.548725
592.217529	37.187992
592.397827	19.393473
592.432251	19.640848
592.629761	44.204998
592.776611	22.395893
592.819946	34.564861
592.865417	27.269938
592.955078	18.32077
592.968201	72.309151
593.067017	33.38102
593.079285	143.375504
593.106201	32651.974609
593.135925	286.407227
593.294312	22.325619
593.311584	17.80039
593.320496	24.512697
593.353333	22.121359
593.383728	19.746452
593.463989	40.943443
593.481018	31.145603
593.570801	30.153244
593.603516	17.688347
594.563843	19.712759
594.699707	20.997978
594.776001	27.330507
594.965454	27.308271
595.150208	35.055923
595.216492	27.187574
595.478455	24.443161
596.122864	80.48233
596.884338	17.451027
596.90918	20.847807
609.118408	497.657318
610.129395	53.197765
611.107178	112.362724
611.115662	380.35083
1007.843689	33.266659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227150
PEPMASS=532.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cobimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1
INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227150
SCANS=15667
31.340557	27.373362
37.905838	56.752083
44.049629	173.561737
55.017628	63.57122
55.054459	609.989807
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67.053909	380.069336
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81.069328	310.875153
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84.063423	42.180786
84.08078	37671.175781
84.091492	348.725616
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84.346611	10.621321
84.429863	11.521706
84.648293	17.040421
84.772064	12.055807
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85.07798	167.867859
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91.053856	73.117905
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112.118225	89.456726
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120.082542	152.339142
121.083748	52.658154
122.088097	68.195152
122.096687	4609.24707
122.111824	124.974533
123.081207	245.943069
124.076088	124.182137
126.092232	1131.519165
127.122787	190.56691
128.104675	61.955067
128.108749	437.495728
137.107376	367.612701
138.091553	115.927925
139.099792	151.22113
139.12323	1521.682373
139.137009	19.419857
140.107208	3032.35498
141.114792	50.171749
156.123627	40.626778
157.133148	2631.094238
158.116776	104.966225
183.112579	42.835461
221.047638	158.892914
222.049561	45.868496
229.034561	110.200035
231.052109	76.161049
235.06105	37.798561
248.956116	61.692184
248.988815	56.830093
249.039612	34874.210938
249.05928	199.782608
250.008255	30.85849
250.073715	18.710369
250.394318	15.164831
250.636673	17.199703
250.75618	35.354008
250.944351	31.328156
251.054672	59.651257
263.056885	45.798492
266.065308	158.941864
267.069611	44.433334
277.05722	176.489395
278.066132	104.316254
280.079865	114.626144
348.143372	37.368431
368.1362	35.611801
375.944366	4399.07959
376.959381	65.079361
385.164337	49.687382
387.157166	99.921387
405.165222	54.073086
467.026215	25.704033
471.006012	46.618275
484.048309	332.239929
496.052643	78.943199
497.027374	80.76973
514.060181	2027.253052
514.08197	71.459831
532.068909	3351.166504
532.098267	22.472712
532.113037	38.098236
532.135437	18.373957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227151
PEPMASS=420.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227151
SCANS=15668
56.049339	194.140472
70.064705	167.875366
84.069122	101.54435
97.076012	293.094727
99.091774	5317.018555
158.129654	574.518188
183.061462	847.038452
196.067139	143.736755
199.031372	59.828102
208.032364	294.445068
217.02211	59.57225
219.039902	55.15657
223.908524	27.07328
226.026123	130.196518
227.032867	573.080994
228.040314	10080.219727
228.053635	66.894127
228.061203	108.006042
228.070663	77.333382
228.109726	11.479159
228.182129	19.092619
229.78334	23.388428
230.029587	4991.839355
230.05983	18.035997
243.004639	144.530807
262.988495	102.197845
262.997803	44.912121
263.009125	53668.175781
263.02887	306.473022
263.066315	11.348615
263.479919	49.646984
263.490112	74.015968
263.986298	52.367283
264.203674	24.252705
264.285309	18.174154
264.412109	27.80204
264.499298	13.423826
264.560211	17.09271
264.776611	26.411858
264.913269	31.41267
264.983032	35.957474
265.106964	12.774772
265.993286	22.282633
341.090698	72.379547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227152
PEPMASS=442.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227152
SCANS=15669
195.093582	20.134523
228.039764	234.977997
230.030991	43.402531
263.009186	91.595207
442.110565	154.482437
442.119385	33.334076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227153
PEPMASS=606.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITX-5061 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)
INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227153
SCANS=15670
70.06562	160.979889
84.081009	60.196972
114.091125	4108.897461
114.099953	115.097893
307.07251	33.33625
493.144867	15.624189
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606.225098	2626.872803
606.248047	141.842743
608.224976	41.481026
608.401001	14.776029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227154
PEPMASS=584.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITX-5061 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)
INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227154
SCANS=15671
20.38938	11.0
40.153984	12.0
42.033691	292.0
56.049557	109.0
56.053082	127.0
56.470116	11.0
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70.065086	1195.303589
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86.061882	386.0
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88.076714	11.0
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100.074928	785.0
100.084091	77.0
103.620247	108.0
111.045479	108.0
112.58168	115.0
114.073082	105.0
114.091156	17636.365234
114.103279	65.0
114.768608	16.0
114.878006	49.0
114.92514	25.0
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115.08696	133.115723
115.322441	84.0
116.342125	26.0
197.061905	74.0
219.072586	115.0
220.12262	316.0
257.139954	303.0
258.138245	44.0
284.127655	154.0
286.131744	52.0
311.400391	11.0
379.050293	117.0
397.18399	80.0
419.174957	67.0
431.27771	69.0
554.828064	11.0
584.246155	274.0
589.400818	44.0
589.583862	11.0
595.314331	83.0
717.513245	11.0
809.188477	11.0
872.889832	11.0
914.125732	11.0
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962.053101	11.0
1053.776611	11.0
1068.449585	11.0
1148.823853	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227155
PEPMASS=330.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=468060-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O
INCHI=InChI=1S/C16H11BrO3/c1-9-2-5-15-11(6-9)14(19)8-16(20-15)12-7-10(17)3-4-13(12)18/h2-8,18H,1H3
INCHIAUX=ALGFQPMFHIDLFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227155
SCANS=15672
39.024483	161.0
43.018871	100.0
50.015251	83.0
51.024147	394.0
55.018425	126.0
55.320568	62.0
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65.016281	150.0
65.038223	3571.0
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107.049004	9578.609375
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109.06501	75.0
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118.041077	5973.685059
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120.021484	124.0
121.026726	117.0
125.19149	89.0
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134.037674	65.0
135.043518	24101.505859
135.056046	594.855957
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135.542007	52.0
136.030396	52.0
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219.989456	64.0
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223.073654	173.0
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224.088745	173.488953
226.08548	105.0
233.060196	102.0
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241.91597	53.0
243.861923	85.0
246.702957	83.0
251.071716	315.0
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251.091171	78.0
252.077316	355.0
288.978851	58.0
290.987427	85.0
302.999786	177.0
330.832031	55.0
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330.940582	77.0
330.996124	42446.0
331.020294	315.0
331.163483	62.0
331.829285	90.0
331.93869	139.632935
331.952545	52.367069
331.987152	101.0
332.731903	64.16346
332.993713	8719.766602
333.072601	66.0
337.207214	61.0
531.773193	76.0
539.285828	52.0
584.321411	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227156
PEPMASS=498.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163073 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31)
INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227156
SCANS=15673
37.476444	60.060566
55.054607	156.20015
84.043968	145.094543
84.080917	8134.830566
94.065125	1475.430664
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112.0755	22344.222656
112.992004	41.098232
113.072968	154.275482
134.006149	1016.791809
142.045914	984.777527
142.971893	220.449631
169.982422	56340.648438
169.997726	669.397705
171.846527	53.475632
171.97937	9315.84375
171.993576	125.883255
172.896194	17.554651
197.965851	148.886795
197.977707	68708.890625
197.994476	609.878296
198.742249	22.584934
198.846252	44.615219
198.955399	39.101921
199.416992	42.996311
199.974106	11085.623047
201.350159	86.607841
212.068909	714.904053
225.972	22032.126953
227.207474	11.516987
227.553818	73.78878
227.968552	2857.267822
273.095734	25.731899
273.121094	9695.512695
274.460693	35.788776
309.047028	365.720825
337.031311	87.101921
337.040405	104.916527
478.080383	186.079773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227157
PEPMASS=413.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C17H12ClF3N4OS/c18-11-2-1-3-12(6-11)24-16-23-8-13(14(25-16)17(19,20)21)15(26)22-7-10-4-5-27-9-10/h1-6,8-9H,7H2,(H,22,26)(H,23,24,25)
INCHIAUX=UCHFRKZERAJSOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227157
SCANS=15674
21.484514	11.0
44.97942	76.0
52.196712	11.0
53.039772	52.0
53.719086	11.0
68.949242	105.0
72.025391	56.0
72.708122	128.0
83.668594	116.0
93.760834	11.0
95.010513	123.0
97.010597	9863.814453
97.021942	243.0
97.764381	38.0
98.005234	109.0
98.128105	54.0
98.274406	62.0
98.422379	43.0
99.792053	11.0
108.61441	11.0
110.998352	199.0
112.022827	282.0
112.590019	62.0
122.02095	151.0
123.005821	389.600403
123.011444	81.0
123.58696	20.0
127.017029	211.0
129.017853	99.0
132.919922	11.0
138.001465	123.0
150.016205	686.0
153.02269	269.254608
155.020248	80.0
158.030579	11.0
168.040451	11.0
185.423645	58.0
219.057144	170.0
226.617142	11.0
237.045288	95.0
238.001404	11.0
238.05957	115.0
252.007858	119.0
263.077271	33.0
270.718262	11.0
272.017059	96.0
274.035797	289.0
276.035187	250.78302
281.216858	11.0
282.020264	161.0
297.033234	97.0
300.015533	799.0
302.012665	316.0
302.029083	1641.84375
302.048401	83.0
302.064789	13.0
304.03009	305.0
305.651276	11.0
309.035217	91.0
317.040894	111.0
329.038208	160.0
342.587189	20.0
344.021851	83.0
396.061066	71.0
413.043365	707.640259
413.438843	11.0
415.040314	77.0
431.163574	11.0
434.902496	11.0
510.200409	11.0
570.204712	11.0
632.137878	11.0
654.621582	11.0
704.513733	11.0
722.249756	11.0
735.39386	11.0
874.895569	11.0
983.016113	20.0
1000.86322	20.0
1122.929321	11.0
1153.929321	122.0
1203.459106	11.0
1231.891968	11.0
1282.634033	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227158
PEPMASS=462.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saroglitazar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
INCHIAUX=MRWFZSLZNUJVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227158
SCANS=15675
50.700691	11.0
119.075279	109.0
121.063011	51.0
122.034416	46.0
139.110703	63.0
165.986374	11.0
179.073639	99.0
216.675507	11.0
245.631027	11.0
298.089874	98.0
319.189453	91.0
349.681793	11.0
383.201874	11.0
419.310028	89.0
461.253723	33.0
461.285492	128.0
462.175232	215.0
463.266785	244.0
667.641113	11.0
694.312683	11.0
730.86908	11.0
1231.605347	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227159
PEPMASS=440.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saroglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
INCHIAUX=MRWFZSLZNUJVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227159
SCANS=15676
55.054203	137.367599
69.069511	91.045181
81.070366	139.966629
83.085312	76.830246
91.053772	72.641266
94.065361	238.443298
94.075188	61.535542
95.087875	65.235542
103.053055	113.381271
105.070572	56.504696
108.07914	60.218315
109.066643	38.558514
109.100479	155.607742
117.069122	100.05069
119.049576	90.081352
121.102348	49.419685
123.081581	92.647087
133.064636	650.846619
133.099243	57.458607
135.080353	70.73317
137.042068	80.78701
142.079559	261.755341
150.050751	46.510101
153.072006	27.466852
155.074051	181.232407
155.085815	55.619228
162.065079	62.764252
167.07132	35.103611
168.080185	251.321548
170.09642	494.651978
182.09671	774.480103
183.104218	3815.018066
184.114899	127.406548
185.083755	67.092476
187.044006	29.191681
188.052887	451.437164
198.127197	136.610367
202.064438	147.303558
203.077087	839.639587
204.085632	177.990326
215.076187	396.565826
229.091095	101.481888
230.100342	1286.178955
233.228058	29.319946
289.142426	11.686428
290.154388	193.305466
301.14621	27.528538
304.170959	16.749941
315.119781	24.042974
316.172913	79.101715
318.142517	75.669388
329.143005	40.317963
347.148254	208.231628
347.154266	153.702347
347.189423	88.034073
362.171814	120.765877
362.185669	62.636765
365.143585	323.645538
365.161163	39.485359
366.152649	2345.999023
366.18219	51.832378
368.143738	32.129978
376.136902	192.448212
393.194458	724.409058
394.135529	89.604767
394.148407	335.886292
394.180664	318.63562
412.152039	30.289742
413.157837	38.878166
439.343964	39.044022
440.189301	3317.760498
440.213379	67.203331
442.180084	183.680695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227160
PEPMASS=322.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC 663284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2
INCHI=InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
INCHIAUX=BMKPVDQDJQWBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227160
SCANS=15677
38.013668	66.116272
42.034161	963.292542
45.033352	181.833328
56.048763	857.428162
58.065411	511.561981
68.049324	519.645325
70.065208	7052.226074
72.080338	592.988403
78.033577	186.129837
84.0812	2280.077148
86.063904	118.620148
88.075996	188.073624
98.060524	2034.001709
100.075371	7478.546875
102.033257	1059.439819
112.076904	350.889526
114.091476	15237.383789
114.102943	231.806763
130.028931	358.885345
143.060318	340.606598
147.056946	81.751938
190.024445	76.075577
194.002289	341.077545
199.051636	699.302856
213.067673	141.641479
217.01622	1076.318481
225.063156	76.57946
229.085449	72.945747
235.027176	1396.3927
235.38974	27.0
237.028183	170.108505
237.041977	487.029022
269.112457	65.97287
286.115967	750.114258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227161
PEPMASS=422.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OPC-28326 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)Nc1c(C)cc(C(=O)N2CCC(N(C)CCc3ccccc3)CC2)cc1C
INCHI=InChI=1S/C26H35N3O2/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30)
INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227161
SCANS=15678
56.050983	195.244034
57.033436	1548.28186
67.054161	579.490234
68.048721	104.285339
77.038544	1574.357422
79.054779	597.632019
84.080894	801.473267
91.054512	1087.783081
93.069542	1579.996826
103.054161	273.100403
104.058006	108.037338
105.069496	5027.099121
105.07795	133.7052
105.081757	193.273453
110.059288	211.487228
110.642715	24.229841
118.063484	135.593277
120.080772	10350.889648
121.06469	1706.246948
122.09549	57.425785
134.097305	442.452667
136.112869	541.577515
140.039703	37.839108
148.021133	79.738358
148.027054	40.256451
148.052536	63.658707
148.063339	151.970261
148.076019	102639.367188
148.090332	2235.36377
148.113678	233.503357
148.261215	17.553209
148.42836	156.731903
148.435928	103.454842
148.75502	30.090351
148.85701	24.908182
148.930573	36.860031
148.95784	33.783905
148.969345	99.650475
149.027939	103.459099
149.059937	28748.566406
149.116989	63.627014
149.303085	10.017529
149.330139	39.78759
149.793594	10.381648
149.80661	15.234539
150.07016	16.076551
150.233368	48.377865
150.29454	66.056496
160.111862	91.02462
161.110229	112.727051
162.129196	249.158218
174.12616	231.909561
188.144699	248.221848
190.120728	131.020523
204.102142	53665.082031
204.118988	435.869659
204.515991	51.935047
204.524567	61.706982
205.071991	46.021435
205.077484	17.844349
205.12468	91.046265
205.40564	45.196552
205.515793	41.244064
205.915894	22.138182
217.170914	246.384506
218.176025	64.137115
287.175659	692.9328
339.206299	180.887329
422.281189	1180.612671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227162
PEPMASS=472.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8033 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1
INCHI=InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227162
SCANS=15679
107.06044	91.483162
190.066086	86.425323
204.080872	28.333471
230.086044	56.607327
272.120514	58.031204
300.009308	23.586262
300.112946	11030.198242
300.126556	127.892494
300.134918	41.352062
301.132416	70.096786
316.107758	242.672546
316.127686	18.609173
318.121368	97.096535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227163
PEPMASS=609.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1
INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227163
SCANS=15680
82.064995	571.473572
94.064148	65.663795
121.07589	1883.133789
135.091156	169.433731
137.099396	35.627388
158.976242	4818.689453
158.987106	28.005827
158.998993	22.235786
160.973007	2945.103516
162.970032	146.097321
187.006622	89.481201
189.004425	33.145256
230.061066	296.762878
232.056717	138.376221
243.071228	120.065636
243.091873	12.341403
265.024902	65.209953
296.105408	42.216293
324.049896	116.971176
325.116211	69.694176
337.150848	54.344707
365.150635	35.257576
379.102081	42.549297
387.097137	70.048027
405.097382	46.870872
405.109131	581.71283
445.1203	18.787626
445.137451	364.114441
482.112762	29.554192
483.113312	77.353783
497.101135	11.830833
511.105835	28.131392
511.113495	186.828964
541.112427	39.829765
542.125549	28.03944
575.070068	16.637014
575.076416	47.60445
576.063354	23.47645
576.086853	1079.749512
577.073547	98.817223
578.074768	39.586475
578.085083	523.115173
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590.083557	36.952477
590.797241	12.642859
591.009033	17.039995
591.063171	88.33802
591.085144	290.204346
591.108276	31700.488281
591.13147	25.097595
591.137634	290.750763
591.318665	16.798117
591.4729	34.12468
591.935425	43.162514
591.953186	24.348629
592.050476	22.972162
592.193298	11.745442
592.558777	32.537781
592.575867	14.217967
592.634338	18.503794
592.658936	10.129236
592.720886	10.911483
592.745911	29.879475
592.806274	23.812532
592.869995	13.127425
592.946533	15.071767
592.965637	24.458826
593.025085	38.91917
593.044189	37.174183
593.081604	332.661377
593.105652	24306.576172
593.131348	251.176529
593.184875	21.753407
593.304321	25.596399
593.317566	50.543915
593.335266	13.674499
593.617004	21.368107
593.646118	18.171379
593.671509	25.159389
593.690552	20.352579
593.86322	24.397192
593.898499	12.720222
594.076538	56.808338
594.140259	64.621971
594.368103	15.612339
594.596619	19.06822
594.639771	13.47653
594.723389	10.532752
594.799622	10.25308
594.809387	10.971697
595.130127	27.07242
595.141541	60.194241
595.359131	18.644051
595.388672	31.62858
595.753174	25.701391
596.075745	24.752186
596.291809	13.683206
596.847595	20.560007
597.63501	15.364327
597.746277	10.975515
598.415894	12.363599
598.781616	10.781428
609.096863	45.631809
609.117737	46.180027
609.125916	230.295609
610.110229	18.129
610.123413	321.541504
611.093445	92.895859
611.114807	376.658386
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227164
PEPMASS=396.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morniflumate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1
INCHI=InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
INCHIAUX=LDXSPUSKBDTEKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227164
SCANS=15681
39.02269	176.01152
41.038811	317.12204
42.033985	1672.594849
43.056244	207.782272
45.033932	425.381897
55.053104	57.100719
56.049397	296.236176
58.065369	155.829315
68.049072	419.355438
70.030769	53.063213
70.065094	10432.219727
72.044472	130.637558
78.033539	428.981476
81.057228	158.157394
84.080597	3954.538574
84.089691	87.460602
85.05249	203.23735
86.095932	962.600037
96.044495	71.123985
112.0755	192.971344
114.054146	25.373211
114.091286	36963.304688
114.104935	339.11673
114.657188	35.836853
114.830101	20.391436
114.855881	17.495522
114.87854	53.399445
114.969429	21.70553
115.123566	32.971745
115.471825	21.639896
121.039864	139.46788
127.03257	61.490952
132.101913	1386.404297
132.742523	47.152988
145.023941	209.416992
168.068237	183.233612
169.069687	87.319954
181.077469	61.799637
183.039307	93.222992
190.047699	83.711449
196.058487	65.708191
196.066162	122.752739
217.056793	61.554962
245.05246	437.508942
265.058441	11490.051758
265.07431	84.961166
291.072144	104.59462
309.084503	3126.584473
310.093231	57.198284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227165
PEPMASS=584.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITX-5061 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)
INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227165
SCANS=15682
41.038971	121.965797
42.034031	563.516418
43.055119	67.232826
45.033966	200.014999
56.049694	689.912292
57.057785	1028.611084
68.049515	247.824219
69.069572	74.122948
70.065109	4478.989258
72.0439	56.997532
72.079933	55.030605
84.080734	2106.917725
86.060333	1129.131714
86.096855	480.057281
87.067673	2257.672119
96.081268	106.648705
100.075432	2983.804932
100.08297	138.054092
112.071671	76.726418
114.034073	44.70306
114.051163	29.260805
114.062363	27.702806
114.07357	154.164474
114.080132	96.564796
114.091568	92430.015625
114.103912	1197.434448
114.402336	99.513603
114.40921	36.619034
114.503403	26.939909
114.657402	26.274212
114.748909	24.019283
114.794579	21.349298
114.909935	10.44202
114.982277	36.025623
115.019104	35.759331
115.030579	16.460268
115.055389	33.943661
115.087753	274.326874
115.112083	53.926163
115.176491	26.147888
142.074066	76.026993
171.0439	120.866768
197.060165	636.278381
205.097519	178.816635
220.122147	390.179352
257.140472	164.024948
258.148651	276.454132
284.127502	555.56189
584.245544	974.998962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227166
PEPMASS=330.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=468060-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O
INCHI=InChI=1S/C16H11BrO3/c1-9-2-5-15-11(6-9)14(19)8-16(20-15)12-7-10(17)3-4-13(12)18/h2-8,18H,1H3
INCHIAUX=ALGFQPMFHIDLFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227166
SCANS=15683
65.038353	1681.765869
68.996498	112.486954
77.038445	2124.620361
77.50032	87.054199
79.054024	2129.673584
79.061882	137.82106
89.037979	268.284668
91.054153	3265.947998
107.048851	2928.115479
118.041443	1689.470093
132.055161	137.61438
134.823059	93.963303
135.02919	105.300323
135.044083	9298.904297
136.506958	10.830383
136.769501	47.792946
153.067566	81.94165
165.068863	147.934982
168.96283	152.534622
179.085785	30.72016
180.092712	207.195419
181.064056	191.644333
194.943069	96.395615
195.07872	194.271683
196.960495	158.470795
198.9599	78.101967
208.087311	338.431763
222.937347	305.191193
223.078262	105.338432
224.086212	271.551392
252.078186	317.358124
330.996124	13732.987305
332.99411	6138.075195
333.014801	156.271637
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227167
PEPMASS=392.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIPITROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
INCHIAUX=NJDYXRUUHUXUDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227167
SCANS=15684
63.022919	94.518089
72.983246	115.036179
83.048218	384.052216
89.038155	2913.883545
98.999184	1293.871338
124.926788	113.82196
125.003159	139.90155
125.015396	154981.3125
125.028725	2565.115723
125.339691	276.094055
125.346733	213.956589
125.693329	37.416798
125.746147	28.108524
125.885338	25.086821
126.038704	19.05788
126.555855	26.992765
127.004448	143.738815
127.012054	14578.479492
127.024239	244.096893
250.07518	823.564392
252.070007	84.159172
374.082764	1902.41394
376.080078	360.731293
392.092041	3879.955811
394.089172	1170.20459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227168
PEPMASS=413.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
INCHI=InChI=1S/C17H12ClF3N4OS/c18-11-2-1-3-12(6-11)24-16-23-8-13(14(25-16)17(19,20)21)15(26)22-7-10-4-5-27-9-10/h1-6,8-9H,7H2,(H,22,26)(H,23,24,25)
INCHIAUX=UCHFRKZERAJSOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227168
SCANS=15685
44.980213	149.881912
53.037807	95.096107
68.978973	82.765778
97.002625	99.358292
97.010735	14788.275391
97.021202	60.599743
97.030968	27.738483
98.960388	14.253976
99.006355	344.434723
111.000381	30.351345
150.015015	93.950539
153.023285	85.546303
179.002045	121.828773
219.057098	30.195513
229.997864	61.742661
254.032516	47.460293
273.005402	43.803444
300.014984	2503.764893
300.877045	25.868036
301.009674	22.208874
302.011536	307.643921
302.03186	245.982986
413.047546	97.819092
413.287567	138.165909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227169
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=galanthamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
INCHIAUX=ASUTZQLVASHGKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227169
SCANS=15686
31.291924	92.0
35.589314	74.0
40.025875	120.0
41.332085	82.0
42.032757	96.0
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43.017063	241.0
44.050247	202.0
45.131428	31.0
47.788235	118.0
51.022385	112.0
55.017635	918.0
56.056858	35.0
58.065544	518.0
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103.05275	242.0
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128.064133	793.5
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152.062943	572.218384
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182.072906	1000.0
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183.04454	1635.0
183.082428	100.760254
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186.293579	63.0
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187.113373	102.0
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193.063766	87.0
194.073303	233.0
197.057526	442.0
197.096893	380.0
198.067001	4546.56543
198.07515	152.434784
198.843643	49.0
199.326752	42.0
199.639526	50.0
203.107925	242.0
206.070572	113.0
207.079758	356.0
209.095901	394.904755
210.076004	121.0
211.070801	76.120682
211.075775	167.879318
213.08017	133.0
213.091019	8833.0
213.107681	32.0
213.878754	60.0
214.115402	98.0
214.9021	49.0
214.915924	49.0
216.075638	114.0
220.106781	83.0
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224.088181	111.0
225.092606	846.8302
227.07222	97.0
229.084702	225.0
231.103027	1568.0
232.112579	128.0
238.099304	71.0
241.121246	85.0
242.095779	186.0
245.11293	114.0
255.122604	108.0
270.148224	572.0
288.160278	481.0
338.585663	156.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227170
PEPMASS=384.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
INCHI=InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)
INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227170
SCANS=15687
110.01725	110.0
119.091202	49.0
125.709175	155.0
137.031357	84.0
139.02417	93.0
214.994217	117.0
217.009354	91.0
258.025787	88.0
278.95224	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227171
PEPMASS=417.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aderbasib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1
INCHI=InChI=1S/C21H28N4O5/c1-30-20(28)25-14-21(7-8-21)13-16(18(26)22-29)17(25)19(27)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h2-6,16-17,29H,7-14H2,1H3,(H,22,26)
INCHIAUX=DJXMSZSZEIKLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227171
SCANS=15688
42.033768	285.243927
43.017662	160.08046
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44.049412	69.415359
45.033573	189.267059
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76.03923	757.129883
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77.038429	1819.817383
78.034225	197.008728
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79.063095	62.409069
80.012947	508.082947
80.049576	1190.591675
81.069633	1865.507935
82.029358	577.619629
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86.023514	392.875183
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88.038956	865.00177
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93.031296	90.997681
93.069473	1468.370605
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118.041389	151.747498
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123.069633	153.906311
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124.076157	604.067017
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128.033463	310.347076
128.072525	90.068733
130.063568	72.018135
131.047516	65.304657
132.04718	165.545059
132.082214	82.949783
133.075409	169.089081
134.060181	2081.449219
135.043915	351.447083
135.055664	227.777847
135.080307	62.985443
136.075363	182.880173
137.058929	83.842148
138.055389	562.867798
138.090714	343.416321
140.071442	386.861359
142.086075	453.223877
144.082352	62.215481
146.059845	886.667542
146.089172	97.727692
146.097488	137.212234
147.043045	336.161987
149.034927	116.104385
149.046524	102.032616
149.070602	894.990356
150.054428	111.262123
150.090805	455.726929
151.086594	558.585876
152.070374	3234.0979
155.089951	90.739502
159.091705	247.331238
160.099091	423.281433
162.05484	414.341827
162.091385	120.866089
163.12294	1042.949585
165.10083	226.473694
166.086319	2998.131836
168.026733	78.487877
168.102417	1580.244141
177.064301	73.37117
178.085999	655.428894
181.095032	105.372559
183.113159	51.220577
189.102249	1279.062866
194.08139	3231.795654
196.060242	84.075531
196.072601	86.897812
209.09082	153.724548
210.076828	118.041397
210.099197	349.507294
211.083084	235.124435
222.075958	6380.376953
227.102859	12058.408203
237.120346	60.797329
255.097	87.258804
309.157013	97.062531
324.169403	94.792336
352.161011	85.422386
384.190186	597.613525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227172
PEPMASS=355.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227172
SCANS=15689
38.079712	41.657318
39.02269	21.694586
41.039566	113.077766
42.034336	291.499359
44.049728	1265.432007
44.056046	51.637283
53.038441	68.957359
55.054577	1061.620605
56.049721	1176.63855
56.056789	134.574234
68.049553	86.125107
69.069687	557.091125
70.065262	2901.310303
70.074593	69.737373
72.08036	136.233109
77.038986	40.438622
79.054512	411.932465
81.069664	1760.300781
81.081726	69.502396
84.081665	210.457703
85.084068	68.610085
96.081436	263.709717
97.087555	79.391747
98.070267	25.502613
98.083778	11.489648
98.09626	32258.878906
98.103531	56.536301
98.108681	256.908905
98.252037	18.610571
98.385971	34.081093
98.639542	10.338099
98.711685	17.865795
98.771355	11.571609
98.814087	24.554277
109.044609	653.818542
139.035278	74.444359
159.021835	22.909828
159.041458	9255.079102
159.055954	97.958939
169.16951	318.694946
170.175079	21.819187
173.056412	70.075638
200.066513	104.832565
201.071213	41.158825
204.062119	35.231266
215.129349	43.563778
256.13208	36.54982
283.783905	29.492819
284.059082	30.488352
284.063995	35.810364
284.1026	49.812702
284.125824	66629.789062
284.146545	890.614807
284.337494	24.651596
284.615417	28.773188
284.625427	84.224419
284.733093	19.127037
284.821075	23.070017
284.968781	16.03463
285.075348	10.642035
285.100067	20.055666
285.290833	28.475183
285.320618	13.865149
285.446594	26.633894
285.506653	19.83782
285.539368	19.03616
285.586487	35.555019
285.624542	15.209615
285.649963	19.148638
285.659485	13.30641
285.668549	11.972126
285.761932	10.711098
286.119659	33.757557
286.128876	50.079277
286.2276	14.047848
286.526031	10.531873
287.886414	18.87035
355.199036	380.121857
355.206573	21.045664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227173
PEPMASS=391.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1
INCHI=InChI=1S/C22H16F2N4O/c1-22(2,29)19-8-9-28-18(12-26-21(28)27-19)13-6-7-16(23)15(10-13)20-14(11-25)4-3-5-17(20)24/h3-10,12,29H,1-2H3
INCHIAUX=HMRARORRDHCLOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227173
SCANS=15690
56.037743	60.473347
65.038101	30.141438
66.033569	206.491684
67.054077	194.031631
67.060699	79.140976
68.035767	81.551407
69.044777	48.576935
79.054039	110.063683
80.049049	102.77169
81.045013	54.25246
81.055458	41.390911
82.052101	202.593674
82.064812	107.124237
84.045677	161.114594
92.048996	119.891563
93.044441	548.859985
93.05629	82.06472
94.038284	47.23542
94.065041	940.034302
95.04847	1571.832886
95.058716	93.255745
96.081772	177.792145
106.06398	92.033089
107.068703	46.560894
109.06324	792.113831
109.076279	110.449211
110.056854	81.553757
111.055893	52.213463
120.057327	168.492004
132.054016	50.288818
134.071091	5398.379395
134.080017	58.687218
134.087799	45.454048
135.067535	34.115032
162.06546	413.188934
201.05011	88.185135
208.055176	108.13784
226.045746	100.591705
228.063187	124.781822
234.056046	36.928265
235.065109	52.91151
240.064392	175.775253
243.073883	71.430038
253.057159	76.912056
254.065048	34.735958
255.072723	103.665489
268.063629	125.680122
268.069366	27.726881
269.052155	292.432526
278.059387	83.457726
282.083282	97.873283
295.078918	576.571655
296.063293	639.526428
296.089294	134.884491
297.079681	148.673584
297.095062	1565.715088
298.126343	33.017189
309.095886	90.915306
321.091888	60.698044
323.075409	66.963783
332.102631	105.489197
333.095459	407.542267
347.110352	11664.680664
347.131012	134.139175
348.136505	61.260357
348.146942	83.644379
348.327576	19.856661
348.701965	19.072905
348.993286	21.025326
349.137787	42.036625
350.109131	29.680775
357.093506	183.438843
361.086426	55.886589
361.127014	230.513733
363.141357	1793.058228
363.169861	65.301636
364.212585	21.72827
373.125763	2280.720459
373.147186	34.965633
374.134125	65.162682
375.107422	607.059814
376.113129	7810.630371
378.076233	28.156267
391.104858	33.772957
391.1362	23035.632812
391.160065	69.843178
391.203552	34.603962
391.239502	18.999403
392.07077	14.439001
392.413879	15.803342
392.565582	11.914577
393.06131	12.40317
393.489502	21.392344
612.474609	30.128431
619.250732	37.399101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227175
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defensamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
INCHI=InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)
INCHIAUX=GBTVWZMJUZJPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227175
SCANS=15692
39.02367	183.836136
41.039101	484.178192
43.054447	898.503357
71.085457	276.64267
77.038177	86.931404
79.054916	64.972443
81.070229	202.007538
91.054123	5802.422852
91.066261	69.264412
94.041901	48.339573
99.079872	351.066315
103.054565	93.264328
107.048561	511.011749
109.06469	191.997543
118.063484	221.261658
119.048767	2995.784912
121.026665	115.014351
136.075485	7008.682129
136.087448	63.61821
136.095291	45.66642
137.059509	2951.173828
147.044327	392.897552
151.075928	88.75956
179.069855	851.562073
196.097015	261.259705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227176
PEPMASS=416.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227176
SCANS=15693
83.029366	53.721741
109.044907	1591.356689
109.054916	20.411348
155.060379	69.209404
155.067734	21.028381
157.075073	22.204588
158.069397	10.595307
172.061813	27.736712
182.071121	27.057421
183.055634	42.567204
185.057297	50.475567
185.071075	18.313528
186.076279	31.29389
190.750763	10.420236
200.078842	31.621292
201.068268	20.535347
211.045486	23.455624
211.051498	125.267807
213.048965	24.710976
227.071198	15.919662
228.076431	2048.950684
228.084579	105.333939
228.101578	24.795847
229.0849	40.052113
308.093781	39.725376
308.099304	21.25902
317.120453	14.437239
321.098846	17.814213
321.106689	59.931469
322.09613	117.783356
336.103088	17.203545
336.114044	542.255554
336.124573	28.750263
336.133606	11.111578
337.110474	44.343918
337.121765	2470.225586
337.139618	21.657085
337.146179	21.199959
337.152802	15.952954
338.118439	41.983204
416.10791	134.044617
805.783447	12.330322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227177
PEPMASS=438.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9160 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227177
SCANS=15694
250.059204	163.473251
330.078827	15.190516
343.082886	22.166739
358.095642	147.242264
359.103546	315.88208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227178
PEPMASS=532.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cobimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1
INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227178
SCANS=15695
21.036364	12.384501
42.042847	28.688566
43.017868	119.208839
44.049541	194.172394
55.054428	294.828918
56.049664	1168.439209
57.070381	108.48941
67.054184	389.458588
68.049416	75.522163
70.066612	121.711823
77.039215	29.920416
79.054756	93.165131
80.049622	165.042084
81.070877	206.98201
82.065308	470.127319
83.072617	125.420891
83.085266	59.169167
84.043396	18.825596
84.062218	38.873203
84.070564	10.509454
84.080627	27468.384766
84.091835	248.863342
84.585388	20.063461
84.761543	21.289089
85.047089	19.706928
91.053848	166.017456
93.056595	59.121578
93.070007	186.521088
94.065002	128.384293
95.071327	46.237659
95.085495	725.148071
95.090454	33.589066
96.080788	623.359619
96.099487	16.885357
98.095917	377.681915
98.103676	58.097389
105.069893	499.663879
107.073151	94.251587
108.081932	34.896782
110.096588	2284.394531
111.082527	125.851967
111.090202	56.312439
112.112236	515.502075
112.117935	32.725418
120.080772	59.986141
122.096542	2802.366699
123.079468	133.945251
126.091354	438.070801
128.106384	314.973663
137.106644	171.004044
139.098572	61.485184
139.122574	1330.265747
139.24173	14.234928
140.106918	2054.758545
157.133041	2045.909302
221.042496	92.036613
229.032471	135.697815
249.039444	24376.349609
249.058517	108.156967
249.945786	20.508554
250.059525	54.870792
250.252747	24.425291
250.268204	11.32377
263.055084	71.619774
266.065704	67.555702
277.056519	97.099693
289.003479	12.074516
348.149628	25.237131
359.949738	20.144077
375.943634	2815.923096
375.95813	55.59679
387.154938	29.981749
388.160583	63.618141
402.951355	35.23431
405.162689	69.695526
406.170013	14.458666
471.023407	35.752426
484.052521	151.193771
496.049225	24.35647
497.029419	11.920149
514.05835	1051.901245
515.039307	26.083838
515.050537	23.891523
515.069275	78.283516
532.069885	1797.227661
532.095215	54.948471
533.053833	18.151098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227179
PEPMASS=420.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227179
SCANS=15696
163.541489	117.0
183.057907	105.0
228.045975	117.0
229.038452	113.0
263.009369	406.150452
265.747192	23.0
278.129181	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227180
PEPMASS=442.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227180
SCANS=15697
158.96344	23.554039
228.039032	140.208206
228.046585	30.448738
442.10968	352.303558
442.141083	25.582766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227181
PEPMASS=498.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163073 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31)
INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227181
SCANS=15698
56.049839	473.98172
84.080795	2611.480225
94.064972	610.945862
112.075691	4939.799805
134.006363	164.810394
142.046127	423.377838
142.972198	119.054771
169.982285	11886.868164
169.998978	136.375
171.979645	1267.99292
197.9776	18322.664062
197.996185	139.804764
198.824234	48.282303
212.066742	198.106735
225.972244	5553.89502
227.96936	801.455017
255.109634	179.874115
273.121582	2939.343994
309.045837	75.671349
337.040314	126.786522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227182
PEPMASS=520.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163073 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31)
INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227182
SCANS=15699
519.327087	84.161057
519.354858	98.552261
520.067383	1112.994507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227183
PEPMASS=440.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saroglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
INCHIAUX=MRWFZSLZNUJVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227183
SCANS=15700
57.034832	104.066689
91.053528	75.908478
117.06881	40.966995
133.064743	161.923752
135.081772	104.256187
158.095871	171.956055
182.095551	250.54126
183.104095	897.66156
203.07753	259.651398
230.101395	243.21846
366.1521	545.369202
376.133514	79.866608
440.19046	815.127441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227184
PEPMASS=322.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC 663284 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2c1cccn2
INCHI=InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
INCHIAUX=BMKPVDQDJQWBPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227184
SCANS=15701
42.034019	2157.742676
56.049171	652.95813
58.065578	492.037567
68.049835	444.590271
70.065254	5845.995117
72.043419	44.406319
77.037254	92.820839
84.081322	1413.225098
86.097168	429.031586
88.077118	125.032791
89.039536	256.831421
98.059677	1185.667236
100.075684	7213.73584
102.034393	802.51886
112.07534	573.727234
114.091537	11959.598633
116.048615	208.934418
130.031189	137.858276
143.06044	297.542572
173.032288	81.251747
191.035278	122.578476
194.001953	427.719055
199.04892	1139.237915
201.067215	388.638245
207.029953	128.62648
217.016617	947.433838
218.022568	1234.2146
219.016357	96.960205
235.027374	1124.883667
237.042374	456.825378
242.094772	170.968399
286.121765	710.710266
322.094147	55.870026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227185
PEPMASS=609.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1cn(-c2c(F)cc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1
INCHI=InChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
INCHIAUX=HNAJDMYOTDNOBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227185
SCANS=15702
55.054779	33.868202
80.048988	47.907322
82.065331	640.996094
82.070068	29.138039
94.064445	41.469963
121.076172	1893.890015
121.082489	92.69104
121.098274	76.753441
135.091705	228.425018
135.147446	14.162501
158.976379	7339.496094
158.988251	138.487686
159.988907	57.021629
160.97348	3096.34082
160.993423	15.829183
162.971054	334.276093
187.009094	82.641281
189.0047	59.598167
230.061279	260.472839
232.059021	121.680794
243.062958	46.129726
243.071182	90.397194
267.026489	33.30463
296.114716	71.838646
325.11731	216.353241
365.145691	56.517929
405.108917	781.388184
431.119812	54.62569
445.121826	32.00806
445.137054	378.811432
445.146667	13.03528
484.127686	54.574669
511.115448	267.025299
513.111206	44.241692
513.118347	127.299026
513.132385	20.348726
541.095764	40.398129
541.115723	19.247469
541.122498	86.083755
575.086914	30.764305
576.084167	1354.703979
577.079346	15.594074
578.077332	336.926849
590.110107	13.71739
590.708008	17.570301
590.857605	22.496122
590.966187	24.364597
591.06189	128.687378
591.069946	40.591518
591.07843	116.708504
591.108398	38355.570312
591.131897	23.184975
591.140564	313.331055
591.314697	43.576252
591.723877	10.645041
591.821167	17.88056
591.862183	14.89129
591.936523	17.973284
592.055054	47.539467
592.090759	227.320831
592.169189	13.184232
592.196838	20.531248
592.305359	47.387932
592.578003	14.009225
592.677368	35.225582
592.739929	19.453421
592.82666	24.271749
592.843811	21.117689
592.875183	34.644051
592.909729	23.34757
592.922119	31.977718
592.967468	26.211466
593.060791	81.268585
593.084961	353.117157
593.105896	28620.185547
593.131226	349.462463
593.316772	29.757479
593.440613	22.857065
593.592285	19.578384
593.843323	17.027437
593.885132	17.813726
594.138306	79.635941
594.233643	12.539721
594.285095	16.182198
594.45105	22.952198
594.507446	26.086279
594.61438	23.229612
594.700684	31.261694
594.79541	24.913275
594.894348	18.735682
595.179626	11.630785
595.414001	20.276173
595.648804	11.582067
596.305664	16.339514
596.973389	20.881765
609.118042	521.87616
609.121765	84.303902
610.124634	34.754898
611.118225	297.210358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227186
PEPMASS=396.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=morniflumate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCN1CCOCC1)c1c(Nc2cccc(C(F)(F)F)c2)nccc1
INCHI=InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
INCHIAUX=LDXSPUSKBDTEKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227186
SCANS=15703
38.015755	17.132303
39.023224	52.339916
41.039093	78.643532
42.03405	1350.59436
43.054291	133.643173
45.033733	523.513672
54.034184	50.507874
56.0494	142.971527
58.065041	299.865326
68.049438	440.515625
69.957237	32.266582
70.065155	7913.802246
70.072876	162.133621
71.061256	36.359848
72.044373	44.007576
78.033981	312.46463
81.058334	44.815769
84.080833	2441.936279
84.089302	49.065971
85.050034	19.781155
86.0597	124.148651
86.096474	750.987854
94.029404	28.77949
95.029099	36.721783
96.079941	79.865997
112.075333	56.142567
114.091576	28131.339844
114.102753	204.869385
114.114708	10.180817
114.618126	22.939642
114.848228	22.126781
114.890686	28.675333
115.074112	16.86713
115.082466	13.773503
115.089333	92.454994
115.171738	10.344927
132.102219	998.492065
132.116867	39.191208
145.026123	441.581573
168.068192	156.911743
181.072891	65.251259
196.065445	32.113754
217.057663	73.064255
238.042953	44.853462
245.05365	367.299927
265.058624	9305.594727
265.072144	27.914219
265.085327	10.479253
265.092285	39.385754
266.078217	43.745556
291.074554	19.248768
309.073334	41.131409
309.085052	2191.552979
309.099548	42.850555
310.080475	30.329613
310.095245	13.303206
396.148315	117.531868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227187
PEPMASS=330.997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=468060-99-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)oc(-c1c(O)ccc(Br)c1)cc2=O
INCHI=InChI=1S/C16H11BrO3/c1-9-2-5-15-11(6-9)14(19)8-16(20-15)12-7-10(17)3-4-13(12)18/h2-8,18H,1H3
INCHIAUX=ALGFQPMFHIDLFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227187
SCANS=15704
65.038795	1804.537109
68.997803	69.294128
77.038567	3617.42041
77.049469	60.26836
79.054276	3024.351074
89.038475	138.858459
90.045624	600.222717
91.05442	5536.541016
107.039841	118.584579
107.049316	4374.422852
118.041214	3962.318115
121.0289	96.288605
134.035034	163.476166
135.044128	13763.242188
135.055695	359.940887
165.069687	424.261169
166.948273	428.506226
167.087311	115.419106
168.9646	349.753723
178.077362	81.711395
181.063232	274.084656
194.946106	81.869499
196.960022	360.595947
198.938629	79.702187
208.084045	93.821648
210.068832	118.731644
222.938934	375.886078
224.083878	627.40564
224.932739	82.148903
235.073914	135.553284
237.054932	63.005524
251.072372	82.419106
252.068817	60.858459
253.079742	99.849251
330.996704	23220.412109
331.02124	83.161789
332.313385	38.704029
332.476593	10.571692
332.617401	53.72612
332.993774	6313.870117
333.013275	166.803421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227188
PEPMASS=392.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MIPITROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CC(=O)O)Cc1nc2c(ncc(Cl)c2)n1Cc1ccc(Cl)cc1
INCHI=InChI=1S/C19H19Cl2N3O2/c1-19(2,9-17(25)26)8-16-23-15-7-14(21)10-22-18(15)24(16)11-12-3-5-13(20)6-4-12/h3-7,10H,8-9,11H2,1-2H3,(H,25,26)
INCHIAUX=NJDYXRUUHUXUDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227188
SCANS=15705
23.78377	11.0
23.802921	29.0
24.974045	86.0
35.779751	89.0
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56.981377	92.0
78.265457	59.0
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89.038216	3045.312988
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94.108414	101.0
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99.000069	1411.0
100.998077	86.0
102.703598	13.0
113.53257	36.0
119.199402	79.0
120.664841	86.0
124.001816	80.0
124.714653	57.0
124.765526	58.0
124.805878	15.0
124.893623	83.0
124.926979	138.0
124.937508	117.0
124.967354	120.0
125.002251	137.0
125.015671	138552.0
125.028946	1628.0
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125.568542	15.0
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125.617821	21.0
125.698814	59.0
125.75164	36.0
125.783348	21.0
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125.86615	26.0
125.874962	24.0
125.90139	28.0
125.948875	69.0
126.034958	181.0
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126.164108	45.0
126.205826	22.0
126.24704	41.0
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126.280571	63.0
126.317635	12.0
126.324699	49.0
126.329994	51.0
126.382957	12.0
126.393555	36.0
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126.407677	12.0
126.487152	91.0
126.674461	26.0
126.688599	27.0
126.775238	40.0
126.838905	42.0
126.957451	68.0
127.012329	13972.361328
127.026474	108.0
127.031784	158.0
127.058342	11.0
127.238983	30.0
127.253159	57.0
127.517281	37.0
128.001434	34.0
128.007248	64.0
128.257935	12.0
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133.662262	62.0
149.022018	21.0
204.028519	142.0
208.066254	82.0
248.052811	66.0
249.901581	38.0
250.075043	370.0
252.07132	209.0
252.79747	34.0
346.086121	135.0
374.081085	1312.0
374.792236	82.0
375.102448	76.0
392.022308	11.0
392.093323	2239.149902
394.087128	884.229431
394.45163	31.0
1241.223877	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227189
PEPMASS=413.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162912 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cscc1)c1cnc(Nc2cc(Cl)ccc2)nc1C(F)(F)F
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227189
SCANS=15706
44.9804	41.422256
53.038319	211.988113
68.979172	98.117188
97.001892	40.493259
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150.0177	79.336151
153.020676	16.112318
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179.000748	46.645084
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197.978134	44.792969
217.040802	43.276814
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276.036835	17.222479
300.01416	4138.3125
300.038086	28.6742
301.028534	41.071198
302.032196	45.73587
304.031219	44.461273
413.044769	126.674614
413.286652	168.605957
414.043518	31.892344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227190
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=galanthamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3CC(O)C=CC34CCN(C)Cc(c24)cc1
INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3
INCHIAUX=ASUTZQLVASHGKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227190
SCANS=15707
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183.044525	1812.0
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197.062149	358.0
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198.068039	5129.552246
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225.091888	387.297882
226.086411	93.0
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231.102539	2330.0
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231.125443	87.0
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239.103745	184.0
240.132156	60.0
253.107224	99.0
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254.779114	111.0
255.126205	178.0
270.139893	126.0
270.150787	436.0
285.469299	109.0
288.159332	194.0
312.647552	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227191
PEPMASS=384.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brinzolamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC1CN(CCCOC)S(=O)(=O)c2c1cc(S(N)(=O)=O)s2
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INCHIAUX=HCRKCZRJWPKOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227191
SCANS=15708
41.039036	411.642761
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280.971344	4076.751465
306.988159	1521.053345
308.982452	137.22612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227192
PEPMASS=422.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BESKMDLUOAVUJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227192
SCANS=15709
56.049667	304.545013
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318.220856	70.992943
340.204071	115.275597
422.281799	714.277283
423.277496	26.527048
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227194
PEPMASS=417.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aderbasib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CCN(c2ccccc2)CC1
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INCHIAUX=DJXMSZSZEIKLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227194
SCANS=15711
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255.095428	111.995155
324.170319	167.628708
352.165497	115.133896
384.192291	562.001221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227196
PEPMASS=472.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8033 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3ccc4c(cc(CS(=O)(=O)NCc5ccccn5)cc4)c(=O)c3c2)cn1
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INCHIAUX=VMJFTOSOFDEKTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227196
SCANS=15713
109.076836	46.102917
272.116913	138.628525
300.102295	327.958008
300.113007	10449.298828
300.129242	105.282951
301.10791	25.290062
301.126984	37.069218
301.389648	11.450444
316.108185	141.166321
319.016266	15.564913
364.073425	49.833241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227197
PEPMASS=355.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BRL-52656 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
INCHI=InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2
INCHIAUX=RFTWMVGLYKJUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227197
SCANS=15714
44.050133	115.0
66.360779	11.0
284.117554	94.0
284.125488	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227198
PEPMASS=391.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161055 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(O)c1nc2ncc(-c3cc(-c4c(C#N)cccc4F)c(F)cc3)n2cc1
INCHI=InChI=1S/C22H16F2N4O/c1-22(2,29)19-8-9-28-18(12-26-21(28)27-19)13-6-7-16(23)15(10-13)20-14(11-25)4-3-5-17(20)24/h3-10,12,29H,1-2H3
INCHIAUX=HMRARORRDHCLOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227198
SCANS=15715
43.018707	44.25565
52.018482	68.239799
65.039505	216.521439
66.034332	164.683182
67.053909	88.015335
68.050026	51.521236
69.044266	202.98053
77.038353	97.405594
79.030136	115.762016
79.053871	68.928825
80.049736	315.962433
82.053009	514.444214
93.044838	456.494629
93.050949	25.451252
94.040535	221.838348
94.064873	954.96051
95.049461	1510.251099
96.082291	41.05632
106.065514	116.769112
107.061386	120.632828
109.064415	986.556641
111.054947	117.767479
119.060555	46.684071
120.06604	101.606636
134.071671	6141.487793
134.077927	147.101913
135.056061	48.811935
135.114914	14.134019
137.057892	46.990021
162.06633	622.801575
239.052765	44.953796
241.054718	77.332977
248.064606	56.407822
253.057297	76.856918
254.060135	83.603996
255.069855	122.222115
268.065186	149.271622
269.051941	434.556305
282.084686	111.345291
295.069183	81.289948
295.080383	1099.71167
296.055176	70.615868
296.064484	698.067993
297.094971	2179.881592
297.10733	79.131271
298.109192	109.407349
308.10144	42.490936
309.094971	350.985107
309.104645	36.439774
321.120697	70.443077
332.101135	18.317854
333.093506	498.555023
333.110779	49.026775
346.114838	132.588638
347.070312	58.605045
347.111023	13639.451172
348.095245	88.975449
348.1315	19.871271
348.136902	95.582146
348.390137	33.110001
348.796234	21.283062
348.885498	14.77672
349.072815	28.117928
349.70871	32.363144
350.118134	127.858475
357.095856	100.997078
358.106812	169.226639
362.132477	134.517899
363.141541	2261.294678
373.126007	2385.623047
375.105652	792.335205
376.113403	9737.90332
391.118011	280.821106
391.136719	27280.927734
391.161041	133.723862
392.683075	19.635353
392.800262	33.050781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227199
PEPMASS=294.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defensamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC
INCHI=InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)
INCHIAUX=GBTVWZMJUZJPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227199
SCANS=15716
39.022934	201.954437
41.039043	786.600098
43.015533	88.118034
43.054474	2126.889648
55.054447	152.080139
71.085625	456.367371
77.039009	42.335991
79.052475	100.82341
81.070992	155.188126
91.054192	9992.494141
91.065697	105.392738
94.04158	159.82782
99.080307	249.453522
107.048859	552.174744
108.080872	140.536575
109.065094	314.158783
118.066269	220.598068
119.049294	4695.723633
121.028114	208.944244
136.075821	10795.401367
136.748917	20.514721
137.059937	5453.083496
137.071701	37.382118
137.082993	103.394829
147.043457	667.376892
151.075317	194.75589
179.071106	1674.998901
196.095001	293.265717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227200
PEPMASS=416.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227200
SCANS=15717
83.029465	87.881294
109.044952	2311.44458
109.050507	61.597343
109.058678	52.411869
155.060226	79.485291
158.060364	71.88237
183.056274	134.490585
185.048126	25.707983
187.048187	37.843346
200.057022	26.826828
200.082458	80.828407
211.051254	269.653259
213.054703	85.45063
227.067978	15.019761
228.076859	2807.515381
228.086884	15.839423
308.090454	54.393715
308.097595	20.898926
321.095795	14.708359
321.102692	156.10173
336.114777	733.233887
337.11441	17.295662
337.122314	3317.089111
338.114532	56.075371
338.121857	16.934605
416.108154	135.190399
416.114166	15.362396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227201
PEPMASS=438.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-9160 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1c2cccnc2c(O)c2c1CN(Cc1ccc(F)cc1)C2=O)S(C)(=O)=O
INCHI=InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
INCHIAUX=RJWBOLLTMJMYNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227201
SCANS=15718
140.069778	23.147703
234.034103	24.537563
249.052856	30.051394
250.053635	51.968521
250.059052	94.426659
344.080566	22.147064
358.098358	133.040924
359.10141	90.975739
359.105835	191.159073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227202
PEPMASS=532.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cobimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1c(Nc2c(F)cc(I)cc2)c(F)c(F)cc1)N1CC(O)(C2CCCCN2)C1
INCHI=InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2
INCHIAUX=BSMCAPRUBJMWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227202
SCANS=15719
42.034637	97.279701
43.018364	65.151428
55.054695	191.246109
56.049747	1232.854858
56.055328	58.258434
67.042137	66.595421
67.054642	214.835129
68.049927	69.37252
69.034149	21.441925
70.065277	219.172806
77.03833	121.330376
79.053711	96.980461
80.050003	326.563385
81.069901	215.828384
82.064865	436.289185
83.07325	106.267372
84.080597	23885.523438
84.090424	204.117874
84.347	11.560184
84.735168	12.577203
84.897774	22.390892
85.073517	11.353271
91.054756	107.202469
93.069832	464.658997
94.064575	142.877121
95.085495	466.249939
96.081161	348.045135
97.10141	60.179142
98.096664	345.991852
98.10144	60.0028
105.069817	209.482697
108.08139	137.903412
110.096657	1471.614014
110.106277	48.920471
111.080063	43.322277
112.078209	118.218033
112.111694	419.644135
112.121513	68.423363
114.092133	109.450928
120.080696	82.536102
121.088425	33.357471
122.096977	2894.65918
123.081818	23.988184
126.091736	464.475647
128.106171	323.497223
137.105942	283.838043
139.099258	167.429321
139.12294	1207.000488
140.107437	1758.694946
141.114655	52.355183
157.133682	1957.047729
183.112839	102.890282
201.037888	10.998749
221.044632	102.798866
229.031387	23.316467
246.070129	29.452967
249.002121	20.712481
249.039703	23936.111328
249.052902	67.243385
249.062561	74.958328
249.163666	34.059456
249.202744	12.640331
249.334717	21.145514
250.001144	25.136047
250.034546	131.256454
250.053619	121.834091
250.137527	18.765377
250.244354	27.595114
266.060913	143.355835
266.069458	58.461163
277.059326	44.476284
334.093231	44.735706
348.102203	37.971741
357.12085	50.309269
359.137177	54.223095
375.944305	2627.765869
375.96109	56.189091
376.951019	16.62693
385.157501	10.807307
388.151031	35.966007
471.011322	16.756224
484.046722	213.309998
485.03421	58.0965
497.030273	45.412441
497.049316	57.194153
503.044098	10.320244
514.059204	886.634827
515.088745	16.667786
532.069275	1961.189575
532.135742	29.750353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227203
PEPMASS=442.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227203
SCANS=15720
228.040222	116.033211
228.046082	74.883842
442.111084	340.411896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227204
PEPMASS=420.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(4-(2-Chloro-7-fluoro-10,11-dihydrodibenzo (b,f) thiepin-10-yl)piperazino)propionamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)CCN1CCN(C2Cc3c(ccc(Cl)c3)Sc3c2ccc(F)c3)CC1
INCHI=InChI=1S/C21H23ClFN3OS/c22-15-1-4-19-14(11-15)12-18(17-3-2-16(23)13-20(17)28-19)26-9-7-25(8-10-26)6-5-21(24)27/h1-4,11,13,18H,5-10,12H2,(H2,24,27)
INCHIAUX=YTRZDTTZCDSVOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227204
SCANS=15721
44.979603	59.741062
56.049812	124.366905
70.06562	119.422821
97.076012	304.066559
99.091637	2843.677734
99.103477	48.665749
156.111038	76.602051
158.128525	370.681335
183.05072	54.932194
183.060226	765.661621
196.068863	140.761795
199.030975	170.298569
227.033905	446.198853
228.039993	7320.52002
228.055664	118.888176
229.035141	70.162537
229.338379	28.848593
229.475403	13.444443
230.030045	3107.504639
230.093765	13.600657
231.041885	38.03117
232.02597	322.548309
262.985291	81.02739
263.009308	31467.732422
263.028442	187.602798
263.479248	29.631287
263.66217	40.589581
263.990967	59.334423
264.044006	28.183197
264.550415	20.683733
264.715088	22.587219
265.006409	5431.575195
265.017609	76.382713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227205
PEPMASS=584.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ITX-5061 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
INCHI=InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35)
INCHIAUX=UUROSJLZNDSXRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227205
SCANS=15722
41.03896	81.860443
42.034882	375.063019
44.049744	92.981659
45.033909	179.375076
56.049923	468.030426
57.057419	777.705688
57.069786	38.764503
68.0494	174.860046
70.065147	4280.557129
70.07193	44.617809
71.074501	51.598515
72.044464	83.105621
72.08007	27.462856
84.08078	1953.200928
84.086029	72.40374
85.03878	27.936255
85.052376	49.57362
86.059647	1111.036987
86.09655	482.616486
86.102783	34.520134
87.056412	42.708111
87.067886	2525.293213
87.081154	16.183548
88.076439	63.948254
96.078957	53.658894
100.0756	2651.934082
100.083046	139.91423
101.071609	17.167307
112.076088	26.626413
113.932762	42.615494
113.968102	25.99173
113.992538	16.728462
114.012474	36.52401
114.081787	78.279762
114.091606	74068.164062
114.104164	718.578552
114.15934	11.996923
114.283157	20.163452
114.40255	54.883224
114.409195	27.169746
114.542503	14.232952
114.651703	20.952915
114.757507	15.723503
114.797897	19.760471
114.813301	16.898239
114.823975	14.038774
114.844048	15.067674
114.860939	13.756717
114.869827	24.124285
114.901474	23.454222
115.009117	14.240411
115.031837	30.229719
115.04393	31.492149
115.369217	20.142733
115.416962	21.900209
115.510223	14.688217
115.524506	18.476116
115.557549	20.509171
115.604332	13.570553
116.089539	36.817215
116.100067	62.952644
141.067001	44.990963
169.065582	40.59214
171.041672	78.207367
171.08107	65.874008
197.05899	611.991394
205.097382	155.765472
220.121475	239.032242
220.140717	30.845951
221.118134	54.437565
257.143524	80.91433
258.147522	178.16655
258.152222	41.593655
259.152924	47.407799
284.127686	593.568115
584.23999	732.497498
584.246826	102.491959
585.233215	76.112755
586.257874	21.598988
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227206
PEPMASS=498.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163073 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31)
INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227206
SCANS=15723
56.049366	244.285828
84.080811	3129.866699
94.065346	291.042419
112.075912	8492.463867
112.089615	98.46389
134.007294	695.425293
142.046753	481.610992
142.971252	246.483765
169.951614	83.469627
169.982513	20753.125
171.980042	3777.658447
197.977188	22151.537109
197.994919	183.24762
199.974518	3776.598633
212.068558	371.1586
225.972031	6636.10498
231.83754	35.123039
273.120667	2510.004639
309.043701	217.515121
478.085205	190.434082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227207
PEPMASS=520.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163073 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(C(F)(F)F)cc1)C1CCN(C(=O)Cn2c(=O)sc3c2cc(Cl)cc3)CC1
INCHI=InChI=1S/C22H19ClF3N3O3S/c23-15-3-6-18-17(11-15)29(21(32)33-18)12-19(30)28-9-7-13(8-10-28)20(31)27-16-4-1-14(2-5-16)22(24,25)26/h1-6,11,13H,7-10,12H2,(H,27,31)
INCHIAUX=GXCACTNXGZGRGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227207
SCANS=15724
519.352966	405.766907
520.066833	456.045532
520.089905	37.730133
522.065369	73.685204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227208
PEPMASS=440.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saroglitazar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O
INCHI=InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
INCHIAUX=MRWFZSLZNUJVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227208
SCANS=15725
81.06826	31.002522
91.054909	97.247101
109.103256	155.91246
123.116028	103.809181
124.08606	70.820984
133.064362	156.687607
141.071701	71.792603
153.06662	76.031868
153.092957	34.275841
157.086441	82.94355
163.076294	56.487656
168.082047	87.698898
170.095352	90.941475
182.094757	297.566315
183.103928	1089.201294
184.113235	117.229858
188.053879	192.64537
203.076797	283.63089
215.074631	58.263412
216.083923	107.948219
230.09964	582.413391
290.156158	65.009697
365.146271	171.525284
366.151703	921.067871
393.189392	102.222496
394.146912	141.724258
394.184113	149.610321
394.197662	61.53363
440.188934	980.113281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227209
PEPMASS=485.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-813160 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O
INCHI=InChI=1S/C25H40N8O2/c1-15(34)28-18-12-16(30-25(5,6)7)8-9-19(18)32-11-10-17(22(32)35)29-23-27-14-26-21-13-20(24(2,3)4)31-33(21)23/h13-14,16-19,30H,8-12H2,1-7H3,(H,28,34)(H,26,27,29)
INCHIAUX=CMVHFGNTABZQJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227209
SCANS=15726
37.008148	94.403191
39.023804	249.855087
41.038361	228.405472
57.07021	1675.523926
57.075592	89.578934
60.04467	572.543335
67.053589	88.344284
68.049118	112.942551
70.065704	123.01046
77.038498	82.572121
79.05407	1029.424316
80.049004	74.546326
81.070068	92.436279
82.02813	30.822948
83.060791	437.396942
84.044472	1508.929077
85.075249	110.667694
86.059792	99.261536
91.054482	257.968872
93.069611	70.831718
94.063576	199.53093
95.05719	26.253639
96.045868	166.731339
96.058571	92.457985
96.080963	3040.545166
98.062233	78.112572
98.071442	2194.756592
99.05545	82.944778
100.087158	319.065765
108.054184	78.163773
108.080658	1904.256226
108.08683	49.404663
109.117989	22.833883
110.096352	31.44384
115.055641	59.351219
119.061996	74.554512
120.068222	217.100494
120.081131	90.570763
122.071373	54.484821
123.089951	129.547409
125.082153	399.366974
125.107338	261.917786
126.06604	1626.899292
134.096527	2670.935059
134.10675	71.771324
136.062744	163.535782
136.076431	53.215382
137.071259	126.680344
138.091431	478.707672
138.110962	51.479015
140.118668	267.922211
144.082474	71.405205
149.110168	49.368153
150.090973	87.9842
150.102234	3615.818115
151.121216	135.023575
151.382446	34.827862
154.134033	283.210114
161.080109	162.16423
161.107468	3429.57251
161.121597	73.424416
162.066818	228.50882
162.077423	124.403313
162.091782	988.570068
162.116943	50.398045
166.133102	1426.397705
167.116043	223.918976
176.117462	223.274033
178.133148	450.230927
179.091064	80.17926
179.116837	324.676575
184.14473	157.638016
192.124619	348.013153
192.131653	87.477058
192.150803	184.227356
195.163086	354.715393
203.129669	437.031494
204.113678	371.817841
218.126678	63.180336
218.14003	928.689087
219.098923	53.384903
220.154343	430.368164
221.141434	624.593567
230.140274	499.429779
237.170502	1193.777832
245.135666	53.163525
262.167297	293.672943
263.150208	1701.055176
274.025787	23.978062
274.176727	131.406403
275.161713	1485.056763
275.176392	64.197319
280.177582	1031.553955
325.214264	129.001862
352.224426	3187.223633
353.212952	211.452942
353.221558	380.939819
354.212891	194.954819
369.250854	8099.930664
369.281311	30.775389
370.236359	263.007507
371.231506	69.784401
394.234344	1088.130005
411.126831	31.078894
411.261322	24430.388672
411.285736	114.786903
412.244904	6261.308594
412.339447	16.241787
413.73172	19.172596
413.862152	10.753505
414.896423	29.414127
415.094788	10.798404
425.314209	1408.905518
429.272369	44114.386719
429.298187	381.203918
429.952972	20.43627
430.22818	17.7707
430.322662	10.109601
431.239716	16.208029
431.252777	20.382536
431.478088	33.242657
431.881439	19.509554
431.973877	16.801643
432.074036	18.004297
432.416901	11.181383
467.32193	1015.639709
467.439453	51.563473
485.334106	5926.624512
485.365112	50.919159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227210
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC
INCHI=InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)
INCHIAUX=PQXGNJKJMFUPPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227210
SCANS=15727
58.065182	9221.129883
85.03746	63.652988
86.028091	69.428955
86.051987	118.081871
86.060814	129.079193
86.070213	83.889893
86.07695	55.356537
86.084732	93.537323
86.096626	190884.96875
86.10759	5721.867676
86.1745	27.138742
86.208443	17.231583
86.234001	31.710623
86.357674	30.614288
86.365662	528.745667
86.371223	518.127808
86.440132	20.390915
86.633102	29.983797
86.651054	31.537075
86.662201	57.514797
86.700996	42.155109
86.710449	29.830938
86.728073	18.249947
86.736458	20.029024
86.744263	21.354193
86.751503	32.687637
86.820206	18.821272
86.856834	44.209457
86.865242	36.252537
86.888214	27.187992
86.922562	42.309437
87.026604	26.094826
87.0494	23.719345
87.093025	470.269836
87.185661	33.403194
87.195213	15.114547
87.207733	24.553101
87.252724	25.98938
87.304565	14.70112
87.319328	17.490454
87.367355	10.76882
87.403275	11.155486
87.533569	22.745378
87.564468	10.608884
87.903587	16.292368
88.031738	27.082911
88.296394	23.228754
414.187347	32.912441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227211
PEPMASS=400.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pimodivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F
INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)
INCHIAUX=JGPXDNKSIXAZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227211
SCANS=15728
45.70805	11.0
47.522339	11.0
60.023708	124.0
67.055702	72.0
67.518211	35.0
69.024849	84.0
77.038834	165.0
79.054054	2049.0
79.06324	114.0
81.070068	93.0
87.035347	192.0
91.05381	37.0
93.071609	133.0
107.085503	545.0
108.024269	133.0
111.906075	11.0
112.029053	101.0
119.510956	117.0
135.080124	658.0
135.098007	107.0
181.035629	11.0
181.050415	64.0
195.734634	11.0
204.036697	21.0
224.456604	11.0
248.073776	3080.606934
248.096039	105.0
248.900955	14.0
249.302521	11.0
250.138931	34.0
258.466461	11.0
260.462555	112.0
274.047455	149.949112
274.054138	417.050903
346.868011	11.0
354.145508	99.0
354.169128	101.0
380.574646	11.0
400.156097	2401.942139
403.386871	24.0
403.487823	21.0
604.797729	11.0
616.877563	11.0
679.870911	11.0
850.099182	11.0
1019.472595	11.0
1031.321655	11.0
1070.113647	11.0
1204.004028	11.0
1277.846069	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227212
PEPMASS=476.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=867334-05-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1
INCHI=InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31)
INCHIAUX=AQSSMEORRLJZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227212
SCANS=15729
35.842422	31.17646
39.023758	82.06897
41.026829	145.001892
41.039131	111.088608
42.034313	611.47876
43.041805	1054.383911
55.054184	1784.390869
56.04958	5302.208008
58.065739	242.511093
61.417282	10.588354
65.038162	86.260742
67.054901	56.156376
68.049675	71.731697
69.058113	78.785599
69.070404	1510.629517
70.052788	49.056011
70.065132	16240.041992
70.072647	56.211483
70.075874	86.59024
71.078735	165.589752
71.084167	51.436741
71.186722	12.34896
71.486916	12.728828
72.080803	1251.740601
72.08667	75.699539
77.037979	74.874153
81.069374	140.680801
82.067459	43.824547
84.066864	73.577408
84.080788	12001.49707
84.088623	301.904724
84.699707	15.933185
91.054329	306.676331
96.080147	756.363403
98.085915	25.011658
98.096527	30247.253906
98.108734	180.553345
98.178436	40.182949
98.226105	26.513441
98.791573	57.673252
98.850319	20.450621
98.882423	12.474195
98.895981	17.254368
98.964149	14.19567
104.049385	98.483246
106.065056	116.010155
119.049324	191.746078
152.060913	71.38192
190.121597	134.777481
191.128784	102.566589
194.063034	32.61161
197.088028	30.496037
230.12915	64.369377
246.091599	16.152929
272.05954	64.672997
274.075165	36.767227
287.0672	59.524757
349.085876	41.899746
350.087524	92.398628
350.113068	68.996063
351.080627	37.497368
351.110046	60.300041
352.079559	58.957378
361.087982	179.037155
363.102081	54.42392
377.079834	1513.738403
377.102264	245.495987
377.122498	41.518734
379.077026	204.325729
379.094635	694.682251
389.095703	154.68045
389.11438	35.525799
390.086395	551.266968
392.082855	193.017685
404.105255	62.410561
405.111206	3502.449219
405.135162	37.7281
407.130798	79.860847
409.127136	105.46637
474.167694	263.224396
476.042572	16.679546
476.185089	9320.248047
476.270416	75.872253
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227213
PEPMASS=304.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1
INCHI=InChI=1S/C15H10ClNO4/c16-10-5-3-9(4-6-10)15-17-11(8-13(18)19)14(21-15)12-2-1-7-20-12/h1-7H,8H2,(H,18,19)
INCHIAUX=KOJIULHCZVCANA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227213
SCANS=15730
39.024349	77.566322
65.038239	909.514221
67.053284	97.936333
75.022987	84.556061
93.033394	1801.466309
93.04187	88.717812
94.029129	414.73114
95.012688	922.965088
101.038101	401.015869
102.046181	2497.351074
102.059334	59.438492
110.998909	260.075165
119.048622	25.940508
121.030136	77.394867
129.045166	348.927979
137.015305	8018.92334
138.010605	288.637146
138.994736	194.779877
167.073441	70.24791
230.036819	931.128235
230.240219	24.207853
258.032837	426.28186
260.029266	60.241039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227214
PEPMASS=574.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MET-enkephalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227214
SCANS=15731
56.049591	2032.678345
61.010956	961.38739
77.037827	73.115051
84.043945	204.572754
85.039398	173.663574
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102.054871	975.709534
104.052704	8481.794922
106.049522	310.201904
107.048691	883.704407
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115.050285	3671.09375
115.057381	92.039177
118.065048	349.61087
119.049034	7506.308594
119.941849	90.648621
120.035683	92.766167
120.06884	115.424751
120.081207	158627.375
120.093773	4912.734863
120.17775	75.764915
120.253883	83.418526
120.67791	37.305969
121.02243	34.193409
121.062973	46.696526
121.31414	29.964558
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122.665474	44.882458
125.03347	537.202698
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130.065384	177.453964
132.080231	1080.029785
133.031906	4806.544922
133.039429	171.955841
134.058197	506.05603
136.07605	102250.179688
136.089569	2004.64917
146.059982	340.867523
147.043945	1521.498169
148.07576	7116.470215
148.089905	53.466427
150.05838	11959.702148
152.056046	326.251831
155.044556	206.266785
158.097015	172.734451
164.071564	118.274261
166.086227	371.174713
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176.071304	654.492432
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187.071304	71.768654
189.101868	130.342651
193.097092	7596.364746
203.120163	458.641144
204.06572	539.766968
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205.111908	66.239944
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215.084915	112.768654
217.096939	269.883698
221.092163	24387.734375
222.072296	47.997509
223.112061	62.077114
232.11235	72.309708
233.092728	1837.645996
234.124222	3990.335449
238.122864	613.03772
244.107117	641.013489
245.113113	116.739441
249.126816	650.519226
250.12149	393.633636
251.122879	309.276764
259.109833	200.690292
260.100891	124.884949
261.087463	598.53241
262.119476	3310.594971
267.117706	349.111298
278.113647	27375.064453
278.13028	170.515427
280.129974	250.067093
283.142426	294.578979
295.144928	528.957031
297.12674	8685.448242
297.147736	143.108826
299.139282	107.503113
300.138031	186.230103
306.14502	223.874985
311.140717	51.539803
316.129791	495.038116
317.168396	109.052284
318.166229	88.348885
323.137177	1178.11438
336.137054	256.12915
350.151123	66.501869
352.169312	264.801605
353.16571	108.922882
354.147247	970.430908
364.130707	187.541626
365.166687	50.920395
379.176514	237.045517
380.160645	456.534912
381.161255	107.246017
393.158569	1049.324829
397.187347	6820.502441
412.176117	123.533577
425.182739	468.265503
426.190125	124.421013
435.200684	200.295197
435.219574	192.265549
436.210449	70.730721
443.191162	194.001251
480.22287	230.705597
556.228638	223.553146
557.206665	52.654854
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227216
PEPMASS=514.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=331771-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1
INCHI=InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
INCHIAUX=OGNYUTNQZVRGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227216
SCANS=15733
56.049965	38.205227
70.064987	233.658829
86.059792	51.603489
100.0756	5838.056152
100.082588	170.938354
100.089401	23.796282
127.957802	27.778393
128.106873	17127.173828
128.115021	85.457275
128.120667	157.774796
128.126282	13.312128
128.884537	10.29283
387.143005	95.865761
514.241577	43.383411
515.247009	42.306503
515.448608	10.7918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227217
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227217
SCANS=15734
39.023701	150.873398
41.038296	157.076248
44.049683	965.180115
44.05674	48.104065
57.026268	47.571037
57.062511	65.444946
57.070042	28326.212891
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70.065598	163.091537
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72.080856	2189.346436
73.097687	66.328148
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84.079735	137.208221
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86.032867	49.362892
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89.018127	309.499084
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100.076813	176.175995
101.042435	394.076324
102.078209	75.869705
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103.054741	243.946014
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106.065063	4016.033203
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192.075974	45.232025
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201.080627	51.515766
202.123047	56.719139
205.158142	65.961327
206.159775	64.375946
207.069855	117.991913
217.133011	138.507462
218.139435	217.396469
220.100571	12710.72168
225.073349	78.561394
233.148315	79.744179
243.147675	59.035339
245.131332	406.529419
251.084686	592.313599
257.140381	644.867126
258.134827	98.642365
258.147736	2974.096191
258.163727	46.714005
258.17572	91.663689
259.139893	75.316055
262.100372	164.713715
268.112518	1880.939575
269.12088	174.326035
271.182861	88.669113
274.101501	2715.678467
276.096069	100.075226
291.128052	2535.844971
293.107513	257.312805
293.120667	65.559128
293.128021	98.182343
327.095825	1028.979248
337.133789	96.980812
348.195221	47.806385
360.175232	272.210297
375.184601	178.817749
376.194183	1729.8573
428.16394	58.11237
428.178467	443.559723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227218
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227218
SCANS=15735
52.015907	47.296875
57.070038	41.935303
58.065063	46.759926
67.038986	95.285286
67.049904	20.18689
95.072502	61.521038
126.031662	582.358704
126.050926	40.035042
136.04039	22.046032
149.067139	40.029873
178.09549	60.664864
198.113312	121.911316
208.13002	83.546059
256.141907	176.13356
279.121216	57.864521
281.13855	325.646484
293.108887	63.472031
315.086792	278.422546
334.120178	67.328506
346.120911	82.534561
359.116516	44.148453
371.113647	69.464302
391.17453	131.191208
391.18454	27.295156
416.17157	273.835297
534.215393	157.898331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227219
PEPMASS=410.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227219
SCANS=15736
42.034081	133.756439
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169.075668	37.261707
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187.225937	12.892773
187.442154	19.021172
187.482483	25.344872
187.490952	28.477232
187.924973	31.021147
187.940582	11.46736
187.985809	10.066094
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188.166885	12.068589
188.197052	10.919176
188.224228	26.498196
188.287567	15.183816
188.403366	10.45587
188.469788	10.119711
188.66922	17.073212
188.749039	16.568783
188.902817	11.586341
189.04393	15.538363
189.491364	13.702792
193.119476	31.258492
409.220184	23.575594
410.117401	857.781494
410.138947	37.833225
411.117279	37.265934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227220
PEPMASS=364.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leminoprazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1
INCHI=InChI=1S/C19H23N3OS/c1-14(2)12-22(3)18-11-7-4-8-15(18)13-24(23)19-20-16-9-5-6-10-17(16)21-19/h4-11,14H,12-13H2,1-3H3,(H,20,21)
INCHIAUX=PSIREIZGKQBEEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227220
SCANS=15737
41.039101	66.049736
57.070747	210.947372
91.055145	95.124565
95.085495	24.461641
109.064789	21.848661
119.07119	43.408104
120.080971	1152.08374
132.081116	177.588684
134.095779	52.037369
146.0961	164.68515
161.118881	73.599213
176.143036	1109.797119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227221
PEPMASS=342.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Leminoprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1
INCHI=InChI=1S/C19H23N3OS/c1-14(2)12-22(3)18-11-7-4-8-15(18)13-24(23)19-20-16-9-5-6-10-17(16)21-19/h4-11,14H,12-13H2,1-3H3,(H,20,21)
INCHIAUX=PSIREIZGKQBEEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227221
SCANS=15738
25.228638	19.059464
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132.080856	8002.491211
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132.09407	108.866806
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134.096466	2427.050537
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158.09433	91.655998
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160.111557	415.352173
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161.131592	25.370842
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174.127777	176.07431
176.12442	18.420757
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176.143463	27820.851562
176.153458	65.812149
176.160065	137.115356
176.172394	12.600121
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177.045639	12.461609
177.17012	21.365719
177.289001	14.433086
177.311264	17.685295
177.395508	10.904596
177.443069	13.518991
177.462189	14.195717
224.109985	53.33453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227222
PEPMASS=503.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227222
SCANS=15739
43.054882	45.38023
65.038971	537.511353
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70.064804	75.914452
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92.242905	31.235674
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105.068947	388.773285
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131.086441	147.179031
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233.084717	129.156204
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247.104156	152.888702
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255.150253	59.634838
271.104797	1518.653442
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339.148132	34.486565
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339.186707	209.140045
339.443237	30.935263
339.714447	24.87812
340.194855	114.944778
340.498566	19.599493
340.598877	12.387517
341.2948	17.993641
342.098999	13.001856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227223
PEPMASS=525.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227223
SCANS=15740
91.053978	310.986694
339.15683	28.952339
339.167419	93.899605
361.147827	53.178089
447.235352	41.36084
505.23996	287.757202
505.244781	33.0
525.241577	17.849421
525.248779	45.401028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227224
PEPMASS=605.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227224
SCANS=15741
38.015316	88.373932
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100.111771	1093.477051
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120.080414	1749.080688
128.04921	7121.393555
128.062241	158.59227
129.0439	61.747738
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129.085251	41.568459
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147.082367	191.645569
155.060135	94.25602
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160.074875	36.028145
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532.25061	105.281464
587.331299	651.323364
588.302979	22.090803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227225
PEPMASS=631.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227225
SCANS=15742
22.369909	11.0
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139.038422	187.0
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1249.595093	11.0
1253.217651	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227226
PEPMASS=609.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227226
SCANS=15743
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404.145691	401.000732
404.363068	26.989008
418.140228	48.999058
460.124542	24.310226
461.137451	24.589741
467.115875	260.510101
480.165588	37.062332
481.187744	3551.042236
483.168671	55.236641
545.14679	934.190002
609.110962	2390.774414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227227
PEPMASS=514.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=331771-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1
INCHI=InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
INCHIAUX=OGNYUTNQZVRGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227227
SCANS=15744
56.05072	53.253155
100.07563	955.060486
128.106613	2368.625244
128.112457	49.321468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227228
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mardepodect [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1
INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227228
SCANS=15745
115.054581	783.113892
116.049225	141.563202
118.050613	43.863201
128.048309	129.96405
140.049149	118.700493
142.064697	2016.663696
143.072525	10499.245117
143.087555	82.763382
144.165329	14.000929
160.077271	65.341042
222.104462	68.86702
250.095032	58.203659
251.104736	148.288589
349.916382	17.353741
393.170837	2308.736084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227229
PEPMASS=400.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pimodivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F
INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)
INCHIAUX=JGPXDNKSIXAZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227229
SCANS=15746
55.018471	112.707886
55.054688	111.358917
57.033894	50.6278
60.024525	365.581726
65.038002	59.442318
66.04631	24.551399
67.054626	237.920074
72.054451	34.42738
73.028778	82.680161
77.038345	317.167816
79.053902	7742.032227
79.059868	87.951508
79.608505	18.851381
81.070213	458.495392
83.048889	124.525322
85.019485	50.087337
87.030891	17.954306
87.035225	678.124207
91.053459	564.504211
93.068596	51.01968
105.070442	238.099533
107.049889	71.177612
107.085022	3249.107422
108.02774	13.11834
109.063805	57.924862
112.029816	273.539337
117.069695	154.383148
135.080536	1056.481689
137.050491	342.012665
162.045883	1272.703735
162.061691	49.471886
221.06395	57.384396
231.047684	302.163208
248.02063	45.16489
248.032883	69.044693
248.074356	23423.603516
248.084839	57.308006
248.092621	63.479694
248.105515	28.709723
248.92392	16.676161
249.080856	10.047909
274.052704	3441.226807
275.041809	58.873318
326.123322	53.745445
354.144562	67.899773
354.15509	162.362686
382.14801	781.775696
400.157867	17912.488281
400.176331	175.680786
400.202728	15.885701
401.55777	15.655071
402.383789	26.296801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227230
PEPMASS=476.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=867334-05-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1
INCHI=InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31)
INCHIAUX=AQSSMEORRLJZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227230
SCANS=15747
41.038582	210.702637
42.033981	424.530243
43.041832	482.373535
44.049526	219.219559
53.040272	82.780464
54.033421	43.275921
55.054523	1190.808472
56.049606	3513.022705
58.064884	197.348694
65.037552	60.309994
69.069664	430.829865
70.064957	10226.62793
70.074348	207.360825
70.701408	32.554264
71.082054	122.405144
71.752747	16.629921
72.080269	705.00061
79.053566	115.95488
81.070175	112.889259
82.064796	92.444916
84.080482	6969.406738
84.086807	159.910873
91.05397	94.841103
96.081039	330.314178
98.096161	19448.197266
98.105309	63.654476
98.112404	93.336327
98.185516	11.354826
99.093529	278.67038
106.065811	191.813278
190.12384	117.170044
298.07132	49.014755
349.084991	76.579185
350.074951	150.417557
351.087646	127.244003
355.115417	37.45845
360.089386	73.484299
361.084991	40.751755
365.119293	39.002094
377.079742	1000.516479
377.111877	245.28215
379.078064	83.195152
379.098999	373.569611
381.09198	45.289375
390.087006	504.891235
405.111145	1793.225708
407.119263	30.755875
474.170715	83.792252
476.15744	68.121719
476.185242	4881.522461
478.480011	13.861802
478.707275	23.020552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227231
PEPMASS=304.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1
INCHI=InChI=1S/C15H10ClNO4/c16-10-5-3-9(4-6-10)15-17-11(8-13(18)19)14(21-15)12-2-1-7-20-12/h1-7H,8H2,(H,18,19)
INCHIAUX=KOJIULHCZVCANA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227231
SCANS=15748
65.037872	201.564041
93.03331	495.88974
95.012115	406.107056
101.037773	204.458862
102.046349	921.584839
110.999809	119.433014
137.014938	2653.530029
138.007156	153.200775
138.993744	105.618752
230.036453	319.866882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227232
PEPMASS=596.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MET-enkephalin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227232
SCANS=15749
300.092499	48.722523
318.106384	242.932861
431.141754	44.351204
447.166687	54.970036
465.174408	1549.100586
596.2146	1661.370972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227233
PEPMASS=574.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MET-enkephalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227233
SCANS=15750
56.049751	753.115295
61.010933	241.825928
77.037743	77.79631
81.044922	98.332092
84.043304	50.732582
85.027802	101.053642
85.03949	94.218666
87.055214	524.591064
91.054337	1937.561768
93.07003	138.027802
102.054451	153.853912
103.053841	399.608978
104.052582	2043.461792
104.06382	70.559387
105.068748	120.848282
106.047249	40.09417
107.047752	375.854126
109.061958	103.931343
115.049995	902.694885
118.064384	181.558517
119.04985	2024.432617
120.02816	46.592709
120.069199	66.485916
120.080566	31186.380859
120.093719	161.04007
120.19677	61.92178
120.778526	19.503784
120.841858	19.512732
121.046211	13.44242
121.075775	58.724045
121.484566	41.678276
122.094933	31.918383
125.031929	88.091156
130.049774	86.560333
132.081253	131.718506
133.0327	1167.789673
134.058212	55.582951
134.571701	23.763725
136.075333	20691.318359
136.092621	107.420013
136.098373	38.671547
136.681534	32.344101
137.093063	17.045769
137.203217	41.934856
137.418564	31.050793
137.888443	21.04355
146.059189	126.17305
147.044556	459.835724
148.07486	1880.102905
150.058105	3352.509521
165.102722	118.343285
176.070007	92.763069
177.102463	4841.687988
177.115219	41.516796
193.097397	1780.214966
203.117111	171.930283
204.066254	240.652008
205.089844	77.525978
205.097458	730.700867
217.100098	125.913795
221.092117	7320.374023
221.11528	13.976151
222.101562	224.018936
231.112656	54.787991
233.091293	576.528809
234.123169	1506.770142
238.121399	172.064682
244.109375	86.420235
249.124374	121.255333
250.119293	216.643585
251.107162	46.156914
259.104919	104.432762
262.090912	56.774387
262.11911	1027.880127
278.113739	8086.293945
280.105835	30.093712
295.141693	144.558487
295.147217	106.42984
297.126831	3193.071777
301.137482	15.756064
306.141663	244.663681
316.130127	141.556442
317.137299	67.74575
323.138916	374.401611
364.134674	95.885406
379.1745	178.895065
380.160706	318.152405
393.161713	225.132004
397.186615	1888.687134
398.210693	36.051735
425.183014	79.467064
575.240906	31.918383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227234
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC
INCHI=InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)
INCHIAUX=PQXGNJKJMFUPPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227234
SCANS=15751
21.89621	26.837675
45.89962	30.467337
56.048981	53.263233
58.065048	6870.553711
58.072365	151.039154
85.720512	70.978905
85.948799	29.115047
85.98246	17.724979
85.998947	37.373646
86.039528	81.730049
86.065567	76.200546
86.079697	95.752426
86.085915	70.113617
86.096603	120271.671875
86.107063	2888.036377
86.163956	15.280887
86.185181	19.772099
86.237419	19.97961
86.31337	13.000014
86.36541	325.633759
86.371407	239.840851
86.519409	23.459494
86.547173	13.710359
86.555557	23.94467
86.615997	15.914264
86.623322	40.741947
86.659401	32.710312
86.685715	21.515034
86.730141	14.737984
86.736778	35.665398
86.761436	24.907801
86.769569	16.682026
86.787529	36.221577
86.849472	26.146025
86.877335	15.866843
86.890984	29.080374
86.910843	24.702625
86.919456	45.082745
86.974342	43.62056
86.985245	24.902596
86.99649	22.590509
87.092598	297.346283
87.18885	53.161545
87.239738	26.902044
87.336983	23.131762
87.448158	37.94154
87.488968	20.378513
87.520729	10.60017
88.132042	10.217954
287.07959	27.791977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227235
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227235
SCANS=15752
67.03923	210.007065
126.031311	486.997955
149.07016	92.306786
158.023849	80.617226
178.095016	22.519707
198.111969	223.274887
208.128296	68.556931
249.112061	24.148981
256.144287	98.164024
279.122589	168.370941
280.133484	18.983713
281.135101	343.198425
315.085144	171.144318
315.091522	55.232735
346.118958	66.313004
349.076416	76.291786
359.117096	85.940369
391.17923	37.839993
416.17746	158.84198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227236
PEPMASS=550.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227236
SCANS=15753
38.963482	71.113434
111.042427	13.495115
142.007065	14.910409
296.104645	31.34971
365.048859	10.541023
408.156769	11.395103
432.139069	20.916574
432.148315	20.254263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227237
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227237
SCANS=15754
22.892071	94.345947
26.354162	29.514494
39.022636	215.056534
41.038536	436.078064
44.049553	605.270691
57.069904	13239.000977
57.077244	208.062531
57.082458	84.215881
57.289951	13.960148
57.850342	26.815367
58.065289	3161.05127
72.080544	1399.633301
77.017502	151.258438
79.053665	139.541077
85.06514	465.161469
89.016502	151.077377
91.054802	96.772003
100.075058	78.731216
102.090668	935.555908
103.051842	78.143944
104.048157	523.635193
106.064903	2113.614014
106.070587	116.317818
116.050377	57.034084
117.05838	148.564972
117.069	74.536789
118.064789	526.595154
130.065948	216.109192
131.056946	145.37915
132.068298	279.141937
132.080246	280.261108
133.075958	9961.306641
133.088882	46.291672
134.029114	44.213734
134.086273	78.866951
134.196671	20.466843
136.042236	1812.635742
138.057404	1044.221069
144.08078	643.606384
145.04274	82.244011
145.07576	215.703232
146.097992	74.429825
148.088699	75.088081
149.028183	228.581345
156.13826	783.772705
158.071487	93.44342
158.082474	78.30336
159.090942	438.49884
160.065353	119.836029
161.071594	3891.240479
161.819626	18.315014
172.110764	275.492065
173.081024	151.346756
173.107147	1095.943726
173.116547	116.931877
173.123505	53.571491
175.097778	89.675819
186.113754	169.268814
187.122574	855.297119
190.043961	1681.131714
190.811996	17.370531
192.058823	1096.134644
205.159058	151.18869
217.131226	119.267067
220.088882	54.883953
220.099884	6049.162109
221.646225	27.877686
222.095535	242.632004
225.069412	88.078178
232.145737	91.430092
234.160995	77.060219
243.137512	77.421448
245.13089	180.092468
251.083679	75.216141
257.140198	472.724609
258.148132	1714.791016
258.158722	141.417572
262.101105	89.171745
268.111328	952.637085
274.100098	1649.328857
276.095154	152.239288
277.118958	171.373642
282.032501	74.164696
288.207001	54.0341
291.127441	1258.657227
327.090179	249.848801
327.099152	166.947113
349.135498	61.621273
360.172058	205.420319
360.184235	53.383831
375.185303	41.479076
376.194031	1017.09967
376.209534	72.598022
377.190704	119.436523
428.176849	261.181061
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227238
PEPMASS=432.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227238
SCANS=15755
187.086487	249.966522
432.101318	380.268616
433.093689	32.499592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227239
PEPMASS=410.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227239
SCANS=15756
42.035137	54.340012
77.039543	33.907837
89.037888	27.834505
91.053909	150.72818
102.033676	98.551689
103.054588	733.201721
105.033691	80.97274
115.055191	168.008942
116.049385	390.844788
118.065788	134.187363
128.049164	129.483307
130.028854	678.859802
130.039749	54.839634
131.048935	24.484632
132.056824	70.417221
142.06514	125.402245
143.060303	957.238831
144.044678	13.120596
145.052017	240.851685
146.060196	1598.003052
146.066284	32.795666
146.073212	22.834698
160.075714	107.347626
161.071106	1271.990967
170.05899	70.19146
170.067215	54.216072
187.086716	13049.49707
187.09436	52.700932
187.103546	85.932121
188.390411	14.687293
188.543274	11.115377
410.115723	158.594513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227240
PEPMASS=525.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227240
SCANS=15757
320.098602	118.831886
346.112213	42.078724
432.221313	252.267075
448.170868	62.397335
505.23877	1361.589844
525.24292	50.708359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227241
PEPMASS=503.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227241
SCANS=15758
65.038712	85.283401
65.042336	28.106377
91.032806	55.980244
91.042244	62.35006
91.054054	15700.458984
91.060936	166.414764
91.065681	57.286026
91.677177	14.589437
91.983223	10.327248
100.111198	34.56155
105.070534	39.559685
181.054764	82.205948
207.072739	248.094452
208.081467	262.584961
221.086563	37.276711
235.104492	75.385948
247.106079	67.767555
271.104523	460.681152
339.166901	10667.482422
340.945892	17.517172
341.545746	18.921494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227242
PEPMASS=605.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227242
SCANS=15759
39.023781	61.893311
41.038521	104.54422
44.05024	265.832581
55.018555	96.053635
56.050095	112.696419
57.070148	1437.200439
68.050117	260.115601
70.028702	359.018616
72.080704	339.886658
80.012665	70.901756
86.096428	11120.491211
87.055565	131.209091
91.054092	3376.73291
93.070099	92.150764
97.041512	51.984196
98.023972	566.104248
98.095825	40.128784
100.111565	952.650085
103.054871	99.424042
105.069603	339.69281
110.0961	42.990498
115.122589	136.136368
116.034683	60.598179
116.054039	50.322536
116.106377	76.822174
117.069656	520.10437
117.102417	72.787598
119.087234	177.962509
120.080391	3246.305664
128.049515	9570.827148
128.061218	155.921295
129.043869	78.244011
129.070053	7635.687988
129.08226	222.382141
129.099655	46.325138
130.066605	179.834625
131.085953	909.810242
134.096313	2237.555176
134.110458	56.091381
136.039627	214.639252
144.077957	38.755966
145.087769	169.091721
146.060043	4125.353027
146.096191	4922.635254
147.080994	249.956436
154.085159	55.630184
155.060898	219.404816
156.044586	4511.954102
157.064041	112.565796
157.078629	56.113758
160.076935	95.515961
160.110168	76.530327
164.106781	1235.924438
171.076614	51.263844
172.075104	364.647034
172.083771	50.720192
173.070557	3955.805908
174.054535	2841.053711
174.068558	141.70723
181.077499	53.07407
182.05806	71.858528
185.072067	256.139923
186.094162	41.432766
190.085449	110.158745
197.072739	120.641258
198.092377	90.938766
199.050247	104.332184
199.086655	1641.05188
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200.140732	55.635441
202.159134	16872.976562
203.174103	80.036728
218.154297	57.523506
219.185776	763.9776
220.168808	469.471008
224.081192	179.463593
225.066742	4079.990967
225.078598	261.638977
229.05481	48.088261
237.196045	5126.990723
242.092651	8140.270508
242.105713	67.710823
243.076813	2258.106689
243.11293	221.613571
245.164764	327.560272
247.181061	423.87149
252.076431	62.753826
253.066162	41.215351
254.092621	53.273472
261.124298	126.761925
261.129883	103.459183
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269.104095	641.378296
270.087646	5505.462402
271.071716	1109.056763
280.105988	59.633575
287.11438	1188.251953
288.097992	487.856354
299.175049	100.827065
300.174622	43.706871
316.20108	442.561188
317.185028	1643.605835
318.255402	175.103516
326.146423	136.96109
333.229492	293.151978
333.241516	46.4842
334.21167	490.783569
335.211578	76.115326
343.167328	58.457081
343.176392	54.695927
359.216156	61.957764
360.193878	78.099739
370.151886	56.398567
372.135254	215.707291
374.220215	357.44574
375.154999	90.517441
386.149109	251.755905
388.167206	473.220947
389.165314	61.050514
399.160645	79.195938
404.151611	49.560524
415.174591	630.589233
416.160675	5182.47168
433.187439	6179.382812
468.237213	51.926575
470.256378	156.214859
471.237762	843.861023
488.266205	4918.152344
488.288483	65.222099
489.249969	8366.90332
506.256042	230.365875
506.276489	28369.955078
506.304352	219.734818
507.183228	74.362236
507.227753	54.559479
508.348267	54.443436
514.237488	44.62141
514.252502	40.978382
515.219482	51.787735
515.227478	285.063995
515.236511	135.079239
531.256714	64.87001
531.271484	600.507324
532.255005	266.325195
533.288208	39.493801
587.33313	408.109589
588.315674	123.942207
588.344177	69.2323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227243
PEPMASS=631.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227243
SCANS=15760
94.065605	77.226479
98.096207	90.675377
104.046371	100.519859
138.127838	890.833801
139.039276	2555.077637
155.034576	628.651306
160.110245	775.308899
203.000366	412.881439
208.107285	51.052334
216.066193	813.011963
217.066818	131.802185
222.123123	72.039406
264.160889	350.207916
280.029999	39.192204
298.991302	62.929031
308.071503	137.115005
309.085999	3615.579102
327.111267	121.807472
402.14743	77.139809
489.09671	1465.37915
503.167816	327.412109
504.090637	70.263191
567.130737	1750.57959
631.093689	2391.986328
631.119873	190.75029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227244
PEPMASS=609.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
INCHI=InChI=1S/C23H27F3N4O6S3/c1-2-10-22(17-28-39(35,36)23(24,25)26)11-14-29(15-12-22)38(33,34)21-16-18-7-3-4-8-19(18)30(21)37(31,32)20-9-5-6-13-27-20/h3-9,13,16,28H,2,10-12,14-15,17H2,1H3
INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227244
SCANS=15761
44.050129	158.09639
55.054298	101.227348
56.049404	1202.895996
67.054169	381.513275
68.049583	167.474655
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217.100616	97.970352
229.041763	80.3311
241.170776	64.24527
245.054642	58.11602
253.170135	376.60675
257.038757	1174.055298
258.048065	148.097519
259.028381	33.862183
259.051727	1427.682129
268.179993	51.838917
270.196808	446.576324
273.033539	645.471436
287.103271	6008.335938
289.095123	117.187912
289.10318	136.107025
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290.12619	86.621162
315.043976	43.671192
317.132416	278.189087
318.144196	56.858402
320.990326	40.054443
320.999268	1298.19751
334.151123	115.406197
334.158813	402.213928
335.070343	176.072723
365.137299	42.625946
401.13681	87.823204
402.145721	6192.483398
402.171722	19.311499
403.182281	23.108759
404.138367	152.50914
405.149689	150.256699
430.108521	93.046768
467.121399	96.985199
481.188477	1626.402588
545.148682	274.886902
545.156128	69.01416
609.087341	47.701271
609.111511	1007.922607
611.290955	30.21677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227245
PEPMASS=514.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=331771-20-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCCN2CCOCC2)cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2c1
INCHI=InChI=1S/C29H31N5O4/c1-36-26-18-24-25(19-27(26)38-15-5-12-34-13-16-37-17-14-34)30-20-31-28(24)32-22-8-10-23(11-9-22)33-29(35)21-6-3-2-4-7-21/h2-4,6-11,18-20H,5,12-17H2,1H3,(H,33,35)(H,30,31,32)
INCHIAUX=OGNYUTNQZVRGMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227245
SCANS=15762
42.027233	11.62598
100.076073	863.539673
128.074493	35.579491
128.106949	2000.787964
128.113861	57.879154
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227246
PEPMASS=414.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ethacizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)Nc1cc2c(cc1)Sc1ccccc1N2C(=O)CCN(CC)CC
INCHI=InChI=1S/C22H27N3O3S/c1-4-24(5-2)14-13-21(26)25-17-9-7-8-10-19(17)29-20-12-11-16(15-18(20)25)23-22(27)28-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H,23,27)
INCHIAUX=PQXGNJKJMFUPPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227246
SCANS=15763
33.866974	39.823036
58.065319	6604.044922
58.074154	55.37212
85.952751	37.270748
85.960876	21.208755
85.976631	60.497574
86.016716	89.79847
86.038925	65.611397
86.046272	22.862083
86.075089	128.854355
86.081291	113.376472
86.085556	138.63768
86.096802	120577.234375
86.10759	2615.584473
86.164902	35.501965
86.17379	31.381641
86.209526	14.719283
86.237503	20.834435
86.347328	11.581562
86.365654	304.179016
86.371735	210.851776
86.554268	19.025105
86.567062	15.476316
86.613632	12.782575
86.626503	26.429253
86.659126	17.79834
86.690308	27.441547
86.703316	13.865629
86.805222	21.775297
86.825134	11.437807
86.851021	17.868555
86.87088	18.543642
86.887985	13.260111
86.915955	27.128958
86.920677	15.321915
86.926254	21.84738
86.945244	19.194653
86.954994	13.759374
86.978455	32.154747
87.029266	21.478121
87.09343	97.548416
87.162643	17.748161
87.203026	23.851774
87.464081	39.282993
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227247
PEPMASS=400.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pimodivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c2cc(F)cn3)ncc1F
INCHI=InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)
INCHIAUX=JGPXDNKSIXAZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227247
SCANS=15764
55.018158	119.431808
55.05381	119.109673
60.024162	187.440018
67.054649	228.301697
73.028458	137.290878
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79.054085	8449.869141
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105.043686	34.585979
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107.095741	61.027599
108.024803	66.242874
112.030739	381.006104
112.042389	17.696892
118.074089	38.130657
135.080048	1290.435181
135.086029	46.631821
137.050995	193.834381
162.046021	1415.855103
162.053528	25.974304
221.063705	44.589901
231.047073	441.927338
248.074371	21394.244141
248.094772	177.128021
248.273636	13.376226
248.457443	47.308975
248.615509	13.183305
248.989685	46.15131
249.057999	45.860264
249.92218	12.841147
250.078659	22.322998
274.053375	3116.937744
275.066956	18.614714
354.151062	201.752228
382.144562	665.148254
382.151672	46.988609
383.156708	190.681793
400.087555	25.800087
400.142242	101.338951
400.158112	17242.185547
400.185303	63.672344
401.284241	15.193373
401.365723	10.510264
402.159637	57.716675
403.033752	22.868975
403.475739	14.958035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227248
PEPMASS=476.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=867334-05-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2cc(-c2c(Cl)ccc(O)c2)c1
INCHI=InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31)
INCHIAUX=AQSSMEORRLJZLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227248
SCANS=15765
26.278522	20.510122
26.879482	11.33938
27.766233	43.60107
34.116653	25.787123
37.563786	29.665384
41.039104	132.429291
42.033905	332.160339
43.042362	354.6492
54.248146	46.36142
55.054428	1464.388672
55.319786	37.390018
56.049656	4353.146973
56.05447	82.841934
56.473114	13.309891
58.065392	286.851349
60.543903	31.540485
67.053963	45.673958
68.050072	86.715485
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69.979935	17.130478
70.04805	40.301941
70.065132	11608.236328
70.074036	184.151184
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71.062653	121.941444
71.08213	51.193813
72.080635	638.200684
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81.069923	125.400131
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84.065666	55.945816
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106.065697	184.675308
120.054893	93.347878
146.061584	51.946045
190.124649	47.993259
191.126343	25.737574
197.084579	41.23201
247.062195	62.472862
257.046326	36.362282
287.066589	74.82489
289.066589	22.953838
349.082092	146.289246
350.084473	226.977493
361.087036	96.223839
363.074005	43.806301
364.083008	49.015926
364.104584	65.723289
377.066803	51.463001
377.080627	1004.429016
377.102783	68.106293
377.114471	173.944885
377.136902	50.883301
379.077484	59.283348
379.112732	37.453682
381.385376	17.745987
389.091675	53.045223
390.088043	764.501404
392.008148	12.073298
392.086609	114.546524
405.111938	2121.480469
475.756104	31.550158
476.18454	5868.827637
476.20871	50.938786
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227249
PEPMASS=304.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-[2-(4-chlorophenyl)-5-(2-furyl)-4-oxazolyl]acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1c(-c2ccco2)oc(-c2ccc(Cl)cc2)n1
INCHI=InChI=1S/C15H10ClNO4/c16-10-5-3-9(4-6-10)15-17-11(8-13(18)19)14(21-15)12-2-1-7-20-12/h1-7H,8H2,(H,18,19)
INCHIAUX=KOJIULHCZVCANA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227249
SCANS=15766
38.016335	74.500511
65.038177	443.705688
93.033714	651.660767
94.029129	72.685829
95.014465	533.686646
101.039085	308.441284
102.046181	737.181274
110.998306	110.471405
121.02681	45.630459
129.044373	126.192238
137.015091	3551.684326
137.025513	19.716385
138.011505	113.847885
138.995636	86.865257
139.00531	112.968315
139.014053	285.582825
230.036896	248.894501
258.030792	79.521736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227250
PEPMASS=596.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MET-enkephalin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227250
SCANS=15767
120.082222	276.280701
136.076599	410.653076
318.107941	326.585999
419.172852	139.305328
465.176361	965.266907
465.192657	58.03566
467.185181	63.116783
489.165771	83.91761
596.216797	921.158997
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227251
PEPMASS=574.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MET-enkephalin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)
INCHIAUX=YFGBQHOOROIVKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227251
SCANS=15768
56.049866	621.084717
61.011345	129.662109
62.013977	76.201805
87.05555	804.533875
91.054543	2885.535889
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102.055511	357.674561
104.052879	3225.043701
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118.064247	433.825775
119.049049	2277.433105
119.059341	180.974533
119.988792	60.664364
120.080757	50534.640625
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205.0961	1574.518555
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221.092056	9781.963867
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397.187439	2661.738281
421.15744	72.019417
425.185211	52.546623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227252
PEPMASS=393.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mardepodect [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccc4cc3)cc2)n1
INCHI=InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
INCHIAUX=AZEXWHKOMMASPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227252
SCANS=15769
115.0541	642.156982
116.048714	183.294861
128.049622	79.599785
140.049271	104.176971
142.065033	1477.877808
143.031433	34.230576
143.072815	7189.316406
143.082153	167.950134
143.41951	15.547699
144.06958	219.646744
222.098541	36.647713
250.096542	53.07748
251.106979	223.293365
366.179382	14.378139
393.155151	107.898445
393.170959	1834.863159
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227253
PEPMASS=550.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227253
SCANS=15770
28.389084	21.866407
38.964462	53.874317
40.961891	31.530113
407.152222	50.196972
433.148529	20.920465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227254
PEPMASS=512.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227254
SCANS=15771
22.323952	69.46714
39.022984	133.066071
41.038937	348.912231
44.049961	516.037537
44.055351	96.295265
53.079937	41.916191
57.070053	19486.830078
57.078243	108.572556
57.290039	18.027592
57.833736	15.144137
58.065247	4468.452637
58.800213	21.22636
58.995373	85.22451
70.063316	34.253021
72.080673	1707.153442
73.088196	894.653015
77.011253	27.292667
79.052948	102.903336
85.064301	622.538635
89.016663	346.638184
91.054466	331.808563
99.092903	70.141563
100.074829	250.401993
101.042191	248.504318
102.091217	912.958374
103.054245	177.109695
104.049377	681.90332
104.057983	178.501404
106.065155	2870.933105
106.080284	61.457661
115.055328	54.600498
116.049782	271.665619
118.065514	857.870117
118.072632	144.023224
128.094147	83.435181
129.068817	63.020889
130.064789	327.272247
131.059204	284.063354
132.080521	187.987701
133.076019	12917.21875
133.087479	107.302063
133.091217	56.229595
134.062088	73.823128
134.094803	32.626011
135.022705	34.082657
135.093094	84.326614
136.042725	3159.951172
138.058212	2135.479492
142.121307	127.435387
143.074677	110.81871
144.081207	460.31015
145.075806	537.952637
147.093933	205.292633
148.02095	81.83654
148.086823	296.120148
149.028656	651.066284
150.037369	72.351448
156.138733	1551.902832
158.084732	389.976746
158.099365	145.315903
159.079086	139.93161
161.071915	5028.060059
161.106644	82.661713
162.699692	24.707653
163.032974	79.059174
171.10672	71.209198
172.11261	432.022369
173.107635	1563.94519
175.099991	109.462387
186.112976	181.296951
187.122971	1021.070374
189.139465	83.792221
190.043381	2443.414062
191.043198	179.935333
192.058502	1881.075562
202.125153	44.103428
205.162216	61.531849
211.051376	42.95097
217.134247	90.338829
218.142349	212.556381
220.100327	9171.129883
220.108124	121.285629
220.124344	22.4368
226.069046	57.911362
232.14537	60.52261
232.182587	12.318898
234.159775	62.868687
239.085876	38.376389
243.136536	15.144137
245.132812	260.463501
251.083435	309.663361
257.141449	335.36734
258.147339	1780.677246
259.172302	134.038162
262.103577	121.558464
268.112305	798.635437
274.101105	2650.521973
276.095062	14.287639
291.12796	1589.177368
293.094238	58.119205
293.101776	72.750237
293.131714	46.994366
301.112579	49.720539
327.095062	620.408508
329.088928	35.774132
371.121887	57.242943
375.190125	124.927605
376.192322	1239.870117
428.177612	511.384491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227255
PEPMASS=534.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Litronesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C
INCHI=InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)
INCHIAUX=YVAFBXLHPINSIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227255
SCANS=15772
52.017559	36.284355
67.040581	42.019939
72.080727	22.677046
95.070671	18.057142
126.031639	403.220337
136.041519	21.958294
187.05162	15.250835
198.111237	72.178688
208.130783	62.365864
214.040192	17.334135
256.141632	72.59256
259.156311	25.862131
279.114655	20.737185
279.123688	46.345558
280.12973	81.220352
281.128448	14.982206
281.136383	227.333435
293.105194	63.97168
298.101074	15.726541
301.340912	17.316999
315.086639	162.040558
346.120911	22.348997
349.08429	24.318151
359.116241	75.407265
371.116882	33.994694
391.174774	63.142132
416.17099	133.366592
534.213928	39.797516
534.225586	16.973335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227257
PEPMASS=410.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL4365146 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(CCOc2ccc(CC3SC(=O)NC3=O)cc2)c(=O)c2ccccc12
INCHI=InChI=1S/C21H19N3O4S/c1-13-16-4-2-3-5-17(16)20(26)24(23-13)10-11-28-15-8-6-14(7-9-15)12-18-19(25)22-21(27)29-18/h2-9,18H,10-12H2,1H3,(H,22,25,27)
INCHIAUX=LKZCTOQTOWSTJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227257
SCANS=15774
26.775993	19.711391
43.041847	27.980696
56.050316	39.497673
76.028313	13.766869
77.038368	50.399776
90.426483	11.699733
91.054123	265.155518
102.033463	22.635782
103.054192	911.40918
104.061203	27.105137
105.033234	131.601608
105.789566	13.228097
111.458221	24.151556
115.053726	202.161682
116.049187	235.535172
118.06456	193.781158
120.044876	44.816795
128.049332	334.374115
129.032425	92.617317
129.044388	44.988529
130.029022	973.397522
130.039963	116.010727
131.072083	22.12866
132.056366	170.880905
133.385681	16.21454
142.065765	299.14209
143.049835	22.401037
143.060074	1308.027832
143.066483	17.094065
144.045273	31.355297
144.079987	75.596672
145.052307	211.18895
145.07692	25.881788
145.861572	16.019854
146.060181	3063.397217
146.067566	61.993225
146.078308	35.028538
158.067123	23.43796
159.068085	17.156992
160.074982	226.468765
160.141998	10.266403
161.070862	1897.868164
161.080826	80.058777
161.835724	14.030444
170.059982	175.896835
187.075439	26.125429
187.086441	18004.283203
187.099213	104.247261
187.106918	39.241215
187.118958	38.760159
187.420349	12.476341
188.46875	21.953856
189.480377	13.341804
189.804703	15.893459
193.174881	19.045065
245.039032	14.601787
410.119354	201.656509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227258
PEPMASS=525.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227258
SCANS=15775
448.170776	85.230286
505.23877	1418.006958
884.924377	10.615142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227259
PEPMASS=503.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1161925-41-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(c1nc(-c2c(F)ccc(F)c2)cn1Cc1ccccc1)N(CCC(N)CF)C(=O)CO
INCHI=InChI=1S/C27H33F3N4O2/c1-27(2,3)25(34(24(36)17-35)12-11-20(31)14-28)26-32-23(21-13-19(29)9-10-22(21)30)16-33(26)15-18-7-5-4-6-8-18/h4-10,13,16,20,25,35H,11-12,14-15,17,31H2,1-3H3
INCHIAUX=YNIGIJNKAURBRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227259
SCANS=15776
37.007576	21.531696
65.038551	235.70665
75.548935	42.807991
90.951447	11.405437
90.990868	15.617826
91.015709	18.322815
91.054298	16699.427734
91.06443	103.944168
91.331757	13.422431
91.589325	13.322257
91.689339	18.730278
91.974602	11.433724
100.113708	86.530258
103.055016	46.755112
105.071007	100.268631
117.069901	18.38463
130.066498	33.269119
131.086853	71.428459
181.060211	30.636679
183.2509	14.604878
193.059937	61.102116
207.073883	181.418701
213.160339	46.444302
214.867508	26.361658
234.090805	51.22126
271.105011	610.380249
271.116791	42.813366
339.088196	11.549678
339.152069	78.979713
339.166687	11094.569336
339.187958	109.940506
340.156708	119.8526
341.165558	12.141384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227260
PEPMASS=587.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227260
SCANS=15777
82.071907	57.0
202.154984	112.0
230.383331	11.0
245.164505	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227261
PEPMASS=605.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227261
SCANS=15778
43.399265	33.569546
44.049831	149.190552
54.036446	48.610386
57.070293	2115.472168
60.043629	77.611931
70.028412	580.964844
72.081009	397.554443
74.09668	97.50325
86.075462	26.260897
86.096535	11690.255859
86.128304	22.838572
86.799202	35.283234
87.055038	159.9702
87.094612	160.880249
91.054321	3762.388184
91.069267	25.637413
91.804039	17.004995
97.038536	117.325294
98.023125	685.295776
100.112808	1764.598389
102.035423	29.889898
105.070305	436.956696
115.122253	210.290192
116.104607	188.017426
117.069572	653.463013
119.087677	137.398865
120.080528	3993.288574
121.076912	23.726315
128.042603	59.426506
128.049454	12195.635742
128.056213	155.724899
128.06311	237.680008
129.069992	9772.242188
129.082123	204.874344
129.694107	48.122047
129.845779	26.462837
130.064682	339.628082
131.084869	1114.414307
134.09639	2407.784912
136.0401	366.240234
144.079697	190.657257
146.059708	3205.099365
146.096527	6202.529297
146.105988	239.026764
147.074493	133.504913
147.081177	540.450684
154.085327	45.717915
155.059799	192.756744
156.044449	5437.080078
160.078613	55.479435
163.116516	83.203934
164.107529	1125.561035
172.076065	382.188965
173.070969	4551.989258
173.859192	16.883381
174.054672	3829.699463
175.125961	27.206112
179.429138	31.834063
185.06839	99.311676
186.092072	31.716892
190.156097	60.925537
197.069672	232.809875
198.093506	90.006111
198.119614	54.973816
199.075546	90.777885
199.086273	1843.633911
200.070358	693.980225
200.082306	241.097946
202.159058	20334.228516
202.174469	146.218109
210.066833	97.735031
218.15538	50.971313
219.185669	793.196289
220.168777	496.396545
224.080826	118.192635
225.065765	5144.827148
226.09082	96.731293
235.181351	61.420071
237.196442	5824.537109
242.092163	9847.651367
243.076202	2070.496826
243.109039	111.246841
244.089264	560.472168
245.154984	48.341255
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326.148376	204.16243
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373.136688	23.817944
374.22113	329.889435
386.153534	377.687347
386.170013	72.703201
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392.231323	60.362263
398.148376	419.803955
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403.167847	19.685692
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433.165649	132.63385
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433.205444	59.87014
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470.256561	193.608078
471.240051	984.711426
488.266968	4378.294434
488.305481	69.947212
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489.249542	9393.378906
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491.258331	109.189774
506.276123	33097.023438
506.643616	44.535191
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507.311768	73.246124
507.432922	15.896173
507.637177	34.238197
507.795105	35.968784
508.286865	28.697958
508.553497	31.25144
514.243835	67.612679
515.22937	849.958618
531.272278	1039.21167
532.256287	300.303772
532.265869	56.083607
587.337158	615.489807
588.316833	177.984543
593.406006	15.626623
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227262
PEPMASS=609.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227262
SCANS=15779
42.034149	228.564804
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192.068893	161.734482
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241.043915	129.97612
241.171127	108.232689
253.171417	152.406113
257.03772	1368.659546
258.075104	226.352707
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268.182495	54.589355
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273.032562	222.005142
277.011627	128.938385
287.103455	6819.48877
287.123199	64.279732
289.090424	57.254063
289.119843	135.316315
317.132446	592.789368
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335.071075	253.37529
366.146179	105.386093
402.145386	6184.291016
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405.136627	73.115967
405.448853	50.439583
479.17041	34.787342
481.187683	1724.275513
545.152649	417.138275
609.112854	1054.242798
610.091492	53.833862
610.127991	43.53278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227263
PEPMASS=631.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB2R-IN-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccn2)CC1
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INCHIAUX=NHSFQIHOYMIPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227263
SCANS=15780
138.127899	660.614746
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569.141113	49.730881
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759.804565	12.032919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227264
PEPMASS=315.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Molidustat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1
INCHI=InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
INCHIAUX=IJMBOKOTALXLKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227264
SCANS=15781
39.025826	53.894257
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70.029381	53.833889
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105.044502	56.181259
106.039612	59.833317
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119.061562	37.193604
120.055382	178.021622
121.038956	208.075775
121.076866	71.328247
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125.071007	205.885117
134.071793	59.01873
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180.102188	313.058441
190.097183	181.256134
205.101501	54.804028
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207.079788	63.36359
207.086975	934.83905
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233.115173	253.208267
246.101425	86.069199
260.114166	338.387817
287.136932	99.025856
315.123993	310.040344
315.132294	3512.0354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227265
PEPMASS=437.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1738777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1
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INCHIAUX=KNKVRVLSJVIXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227265
SCANS=15782
39.023388	115.48204
42.034145	437.247742
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55.054134	271.679779
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284.172913	65.054474
320.176239	48.961365
344.211273	60.344883
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362.223175	4798.905273
362.242462	53.040108
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376.2388	85.074966
386.223969	55.05648
387.223358	64.219902
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419.889191	55.383827
420.311127	107.102409
421.08728	36.608105
437.291412	3614.141602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227266
PEPMASS=339.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CORONARIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
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INCHIAUX=NVVDQMVGALBDGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227266
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266.153809	241.0
269.129578	214.0
278.151337	648.235291
278.166626	268.0
279.187225	2005.770874
307.18103	2958.990234
308.189941	394.769897
339.151062	201.0
339.208069	113176.0
339.229462	3492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227267
PEPMASS=478.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VAPIPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1
INCHI=InChI=1S/C30H39NO4/c32-27-21-28(35-22-23-15-17-25(18-16-23)24-11-5-3-6-12-24)26(13-7-1-2-8-14-29(33)34)30(27)31-19-9-4-10-20-31/h1-3,5-6,11-12,15-18,26-28,30,32H,4,7-10,13-14,19-22H2,(H,33,34)
INCHIAUX=GQGRDYWMOPRROR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227267
SCANS=15784
41.039383	220.587814
67.055298	73.855225
69.069901	2061.326904
84.081818	504.711426
86.073257	73.103065
86.096542	35711.3125
86.108162	441.557404
86.801262	15.581774
86.901665	26.75532
86.912376	17.700552
86.940681	64.842316
87.091667	70.744064
91.054398	162.376373
96.082504	119.251816
105.071136	83.520607
107.08535	53.089291
111.105057	115.755836
119.085632	138.8004
122.095184	121.298027
124.111649	981.974548
124.117371	59.481678
133.102203	68.329681
134.096405	95.766632
137.122818	58.220314
138.125824	65.736198
140.107025	103.581871
150.12706	156.594437
152.062607	277.323395
162.128052	76.606705
163.13649	39.917343
164.14566	70.411057
165.068451	572.530701
166.097702	88.207024
166.121536	75.026489
167.053513	49.55352
167.085297	38984.777344
167.101974	183.73085
167.725494	16.024933
167.917801	21.301394
168.100998	111.586159
168.744141	14.816521
168.889297	29.548782
180.137939	1105.493164
264.198425	72.352089
276.195587	536.067627
278.196167	65.865997
278.208649	74.708206
278.213409	52.119915
292.191345	774.869995
460.284485	1667.625122
460.306885	109.638283
478.045227	23.303293
478.089355	39.992088
478.118988	45.206188
478.257599	76.911072
478.294922	37697.355469
478.319855	279.536621
479.212677	65.692917
479.347443	28.577953
479.367004	36.428425
479.486786	15.22768
479.592072	27.150368
480.20929	20.583796
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227268
PEPMASS=519.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3824460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O
INCHI=InChI=1S/C23H27BrN4O3S/c1-3-12-28-22(25-21-7-5-4-6-20(21)23(28)29)17(2)26-13-15-27(16-14-26)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,3,12-16H2,1-2H3
INCHIAUX=HRICZKVMTVXKFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227268
SCANS=15785
32.343349	110.0
32.511494	11.0
36.045048	11.0
38.164894	11.0
43.04258	239.0
55.042908	124.0
56.023708	49.0
56.050014	464.0
58.066116	2248.0
68.049934	552.0
69.044495	89.0
70.065712	1600.356323
71.059631	44.0
71.064926	14.0
71.074196	236.0
73.516594	159.0
75.474022	11.0
82.065903	93.0
83.05838	98.0
83.060692	148.0
83.072739	851.0
84.068352	1580.0
85.089432	308.0
96.06826	90.0
97.076218	3929.0
97.085403	78.0
97.13958	109.0
99.091293	328.0
100.088829	46.0
110.267342	80.0
111.091385	2366.0
111.09848	86.0
111.103447	33.0
111.695236	37.0
111.989235	20.0
112.082924	22.0
112.099564	2692.346924
112.663383	28.0
115.626671	32.0
127.087769	215.0
135.743256	61.0
147.055206	2022.0
147.968704	11.0
151.319382	11.0
168.032333	11.0
189.102615	2240.0
189.111771	111.0
189.118256	72.0
190.03299	12.0
200.374054	103.0
208.187805	11.0
235.170151	11.0
238.612411	62.0
277.175446	11.0
301.388245	65.0
306.079803	11.0
330.59787	35.0
331.011139	16967.0
331.026825	218.0
331.040649	13.0
331.160675	11.0
331.375061	47.0
331.801208	12.0
331.981476	64.0
332.038696	84.0
332.133148	35.0
332.264832	15.0
332.299194	48.0
332.362183	11.0
332.387939	40.0
332.769989	80.0
332.992401	93.0
333.008759	8593.113281
333.035156	128.0
333.05545	72.0
333.152924	22.0
333.267609	29.0
333.585938	31.0
333.692078	11.0
335.033264	22.0
336.734436	59.0
369.105133	11.0
407.685181	11.0
417.844818	12.0
508.201569	11.0
518.027832	73.0
519.093628	32.0
519.107971	89.0
525.979675	90.0
528.193604	11.0
531.63916	110.0
573.43457	11.0
578.999268	106.0
601.973755	20.0
637.297424	11.0
653.962463	11.0
675.292053	11.0
772.583313	11.0
965.42688	11.0
980.614197	11.0
1015.68457	11.0
1116.265259	11.0
1186.908813	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227269
PEPMASS=799.843
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iomeprol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227269
SCANS=15786
649.950684	29.053919
799.802124	10.626182
799.818237	13.030249
799.827393	28.574013
799.83667	223.947937
799.844421	411.837769
799.886169	14.67142
800.850464	49.365868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227270
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227270
SCANS=15787
42.034004	260.124176
44.049969	112.705208
51.713924	70.052803
53.038082	56.339039
55.054661	370.26767
56.049934	198.554626
57.071854	153.517487
67.041016	96.901497
67.054535	1311.428223
68.049576	591.963562
69.034058	117.883652
69.070335	862.207397
72.044533	26074.955078
72.054939	325.98288
72.987	38.463947
77.038643	532.310425
79.054276	1211.813965
80.050156	207.928619
81.057076	1136.830444
84.080826	1377.682251
93.058052	85.303352
94.065216	1210.778809
95.049286	706.363708
96.080727	24393.955078
96.090576	214.132095
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105.044022	130.848694
106.065254	1449.883911
107.060394	467.595245
110.059639	116.580299
112.074951	291.725952
120.055534	148.446106
121.064659	246.282318
121.770866	10.508922
124.075851	515.516052
132.055817	2955.803955
134.070831	233.299286
137.109192	268.98938
146.07132	326.927979
148.074646	2113.896973
148.087601	124.687363
149.081833	7263.512695
149.090744	349.254059
150.066177	131.678802
161.082047	29455.048828
161.096344	268.350006
161.806625	16.580299
162.428162	14.910779
162.590302	26.928623
163.097458	473.215485
166.0979	305.785858
171.081543	80.116348
172.087997	223.224869
173.082123	114.134193
174.103012	172.26767
175.098633	301.120514
181.097336	8756.475586
184.08725	89.785873
187.098053	873.446106
193.096909	126.982887
198.102478	133.811539
199.098267	448.516754
201.110428	182.67807
211.098007	112.464676
212.107162	141.777313
213.113724	4670.59668
215.091324	92.304077
215.129532	11132.374023
217.145706	193.714493
223.096298	61.928623
225.114075	951.875244
227.129471	6792.724121
227.141068	184.60672
229.158813	88.651672
230.151321	82.463951
231.114578	309.943542
237.114105	166.723785
242.932083	34.473232
243.045853	52.803715
243.124191	33573.996094
243.14325	206.081223
244.156158	16443.753906
244.17012	124.650383
244.414154	26.205572
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254.140244	3152.001221
255.124084	322.008545
255.135635	155.772964
272.055969	24.928623
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272.171753	227.339035
274.154449	123.955757
405.185303	122.750908
423.213745	3101.907227
423.237549	102.224144
435.213623	2098.034424
452.240326	7946.103027
452.274811	48.133469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227271
PEPMASS=546.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227271
SCANS=15788
45.034061	147.001114
55.017559	418.164124
55.053974	124.373253
56.049671	220.823822
59.013844	99.74659
59.048935	959.858643
67.055763	99.930061
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69.068672	92.222626
70.065163	946.431702
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83.085892	164.113327
85.065086	482.198853
91.053543	399.719116
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100.074799	152.848495
103.05349	98.13736
107.085304	644.321533
108.058121	111.628136
109.065231	1084.865967
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111.081024	92.796005
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120.080673	509.738678
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240.102875	802.409363
241.076401	87.077408
242.081665	385.855988
242.098022	72.144829
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251.106934	1793.753296
252.100357	81.122787
253.085205	994.930054
253.111298	401.450409
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266.117523	3278.211426
268.097321	186.386017
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281.118042	1330.702271
282.113281	116.52459
283.120026	618.057434
284.128235	3141.015381
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298.085449	98.442978
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298.164459	470.319977
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314.139313	115.892967
316.154175	3493.983398
472.233307	313.069
528.262939	191.50499
544.254761	416.916779
546.251038	346.689911
546.269958	15819.964844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227272
PEPMASS=461.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12670 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
INCHIAUX=HXCOKIFMWJDWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227272
SCANS=15789
134.071396	61.096012
167.08725	205.559326
461.226715	185.46904
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227273
PEPMASS=439.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12670 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
INCHIAUX=HXCOKIFMWJDWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227273
SCANS=15790
39.022953	48.206665
41.039238	130.665863
41.285412	20.167295
42.034	490.797546
44.049877	1130.947388
55.054222	128.765106
56.049507	1449.655029
69.057671	207.47084
69.070221	1764.055786
69.08036	27.825375
70.065529	261.334412
71.085281	119.07444
77.038643	118.216255
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124.07695	57.341305
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172.087616	105.653618
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181.100739	135.027435
186.100494	122.90657
187.109528	165.22699
188.119705	146.954193
200.118454	84.459442
214.135498	21.239983
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232.165619	29.315315
243.126709	43.250267
257.139496	828.700928
272.158203	33.654491
306.18515	488.162018
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439.174988	44.172649
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439.334656	12.957669
439.431763	18.509443
439.65744	13.893733
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440.211639	44.205784
440.233887	119.616257
440.278687	78.42231
440.305298	30.759462
440.632019	19.20993
441.677734	18.463812
442.175385	22.339109
442.349548	12.019523
444.065613	15.622871
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227274
PEPMASS=416.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162743 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
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INCHIAUX=UVWJOYOCLSQOIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227274
SCANS=15791
44.013287	76.249298
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238.133408	671.986511
238.141632	66.134789
249.112686	44.071571
250.121521	44.329937
253.146973	229.3013
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264.103516	37.770348
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300.145538	49.642532
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324.148163	53.308285
325.146118	45.826462
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339.165527	57.595924
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341.177521	549.428589
357.171295	2432.699951
385.165649	191.309753
385.172455	106.531403
398.196686	110.814224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227275
PEPMASS=380.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227275
SCANS=15792
200.068649	46.65501
203.033005	54.304661
218.079193	1353.731323
338.091553	67.545563
338.098602	157.782928
380.111237	2712.815186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227278
PEPMASS=369.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227278
SCANS=15795
42.033703	111.782112
44.051243	70.385109
53.025372	101.322777
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256.158936	337.618408
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323.158661	86.037605
323.186523	45534.332031
323.200287	80.507004
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341.198395	539.456726
369.228394	8898.848633
369.248993	72.515427
370.250305	94.52906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227279
PEPMASS=407.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163079 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2
INCHI=InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-13-10(24-14)6-5-9(21-4)12(13)18-15(22)23-8-7-11(19)20/h5-6H,7-8H2,1-4H3,(H,18,22)(H,19,20)
INCHIAUX=KSULMHYHOXRVQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227279
SCANS=15796
128.99704	54.924927
279.062317	173.452835
301.045898	53.529526
347.182495	50.295513
407.195953	26.51705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227280
PEPMASS=385.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2
INCHI=InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-13-10(24-14)6-5-9(21-4)12(13)18-15(22)23-8-7-11(19)20/h5-6H,7-8H2,1-4H3,(H,18,22)(H,19,20)
INCHIAUX=KSULMHYHOXRVQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227280
SCANS=15797
30.074718	51.430416
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281.050476	168.797775
281.058289	609.91925
351.079681	50.076523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227281
PEPMASS=411.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinaprilat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O
INCHI=InChI=1S/C23H26N2O5/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=FLSLEGPOVLMJMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227281
SCANS=15798
79.054436	43.986717
123.043396	55.194683
177.091827	87.179825
181.085571	78.551544
411.194	114.257668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227282
PEPMASS=347.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83863-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
INCHI=InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3
INCHIAUX=LGBHNNGNTSGBAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227282
SCANS=15799
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347.164398	251.75177
348.127411	73.32946
348.730591	12.22119
349.133331	72.437737
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227283
PEPMASS=409.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162790 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1
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INCHIAUX=IMYNIDAYRIAIED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227283
SCANS=15800
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409.211182	13.645708
409.219574	51.82317
409.255951	29.225903
411.233307	18.264725
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227284
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
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INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227284
SCANS=15801
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546.269592	12806.326172
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548.270813	553.297852
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227285
PEPMASS=437.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1738777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1
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INCHIAUX=KNKVRVLSJVIXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227285
SCANS=15802
58.065826	110.079231
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419.280121	2866.498779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227286
PEPMASS=339.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CORONARIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
INCHI=InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3
INCHIAUX=NVVDQMVGALBDGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227286
SCANS=15803
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340.434845	38.287643
340.632416	47.761429
341.209015	72.494858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227287
PEPMASS=478.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VAPIPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1
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INCHIAUX=GQGRDYWMOPRROR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227287
SCANS=15804
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479.437225	14.939933
479.62149	16.692945
480.044373	14.407035
480.152466	29.308041
480.183533	16.892702
480.215942	15.165644
480.258148	32.009968
480.283142	61.628902
480.381897	10.948135
480.529449	13.502559
480.671906	18.318615
482.687103	12.83457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227288
PEPMASS=385.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2
INCHI=InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-13-10(24-14)6-5-9(21-4)12(13)18-15(22)23-8-7-11(19)20/h5-6H,7-8H2,1-4H3,(H,18,22)(H,19,20)
INCHIAUX=KSULMHYHOXRVQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227288
SCANS=15805
43.018127	293.9422
44.997421	389.12442
45.03381	1089.539062
55.017715	350.440674
57.069767	527.615356
70.995697	81.937737
73.028435	9814.072266
73.036507	65.183372
73.509499	12.570547
76.95137	87.068047
89.008591	28.664568
120.976303	70.728951
137.015121	30.106564
148.972839	488.65625
152.015305	140.138519
165.011353	58.175312
166.019638	113.683479
177.051804	24.333231
180.036041	59.6842
207.022827	100.406807
207.976654	212.734711
218.084625	74.969627
221.074097	1005.633606
221.99321	35.810955
222.997864	256.890625
223.002975	69.984528
223.068985	35.586769
233.037735	123.979729
236.097504	2237.186279
236.121735	21.885607
237.105438	2329.727783
237.113312	31.137802
238.101746	27.130922
247.052322	26.041452
248.060867	273.806183
249.014374	172.938004
249.106506	170.034195
263.084534	4705.896484
263.139923	13.733715
264.036591	1100.785278
265.046295	80.067276
265.080597	159.720963
279.038849	56.986588
279.062286	7848.291504
279.084686	74.211502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227289
PEPMASS=519.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3824460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O
INCHI=InChI=1S/C23H27BrN4O3S/c1-3-12-28-22(25-21-7-5-4-6-20(21)23(28)29)17(2)26-13-15-27(16-14-26)32(30,31)19-10-8-18(24)9-11-19/h4-11,17H,3,12-16H2,1-2H3
INCHIAUX=HRICZKVMTVXKFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227289
SCANS=15806
38.048676	124.0
40.868881	48.0
43.835648	91.0
44.050121	145.0
49.780247	92.0
55.041275	205.0
56.049866	397.0
56.77763	17.0
58.06546	3252.999023
58.138378	27.0
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68.049355	405.0
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70.06601	2311.0
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71.067856	11.0
72.160385	132.0
82.064812	332.0
82.647766	11.0
83.07206	124.0
83.079536	12.0
84.042892	101.0
84.063057	77.0
84.068291	1361.0
84.080826	1139.0
85.088799	374.0
85.146538	37.0
95.073784	75.0
97.07592	3879.0
97.466942	26.0
97.928001	30.0
98.021278	28.0
98.942421	47.0
99.091187	544.0
99.896126	54.0
104.828117	112.0
111.09185	1825.205444
111.123795	11.0
111.973099	11.0
112.099319	3478.802002
112.332367	37.0
112.753914	23.0
112.940773	27.0
113.229721	33.0
127.085724	405.0
147.055313	1510.0
147.063141	77.0
147.072678	11.0
149.584183	79.0
155.747192	87.0
156.947098	66.0
167.053009	49.0
189.102402	2380.041748
190.857285	11.0
192.527328	47.0
224.796463	105.0
319.639923	94.0
330.856232	62.0
330.904816	24.0
331.010834	17642.484375
331.030518	21.0
331.053406	45.0
331.219147	12.0
332.028564	27.0
332.271881	11.0
332.334869	32.0
332.506683	36.0
332.635406	62.0
332.758759	64.0
332.827515	142.0
332.931366	172.0
332.958832	98.0
333.008179	10017.0
333.030853	159.0
333.053925	83.0
333.079712	16.0
333.297607	52.0
333.584412	27.0
333.676208	60.0
334.009094	86.0
334.218658	39.0
334.965607	27.0
335.417053	11.0
336.735779	13.0
336.753052	31.0
369.21524	130.0
459.311432	80.0
517.365295	66.0
519.106567	90.0
592.663696	11.0
615.791931	42.0
787.023987	11.0
968.927002	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227290
PEPMASS=347.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83863-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
INCHI=InChI=1S/C18H22N2O3S/c1-15-7-9-16(10-8-15)24(21,22)20-13-11-19(12-14-20)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3
INCHIAUX=LGBHNNGNTSGBAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227290
SCANS=15807
42.034279	183.733475
44.049648	243.832489
56.048656	268.929443
58.064266	183.278076
65.038551	193.827744
77.03714	258.900238
79.055115	360.444458
80.059631	90.978928
91.054108	1484.904663
93.034271	191.339462
93.070633	158.979233
94.065308	306.892761
106.065086	339.625366
107.049042	1270.533203
107.072998	194.249695
109.064232	204.394257
117.056305	146.926056
118.065201	494.003326
119.067169	102.256462
120.044289	2524.335205
120.08149	434.730896
121.061752	318.667542
122.059929	3496.167969
122.067558	181.343231
131.059631	358.18512
132.068878	415.030945
134.040131	117.876793
134.059937	30339.291016
134.072769	169.313766
134.081955	26.473951
134.886856	25.466188
135.014572	68.104691
135.031143	48.81282
135.042084	59.346207
135.056732	52.343571
135.068008	92437.320312
135.082077	2169.804199
135.386307	39.1591
135.405411	163.961792
135.412674	177.278915
135.602692	45.957253
135.645859	18.163797
135.732727	29.617195
135.778625	31.736753
135.890289	77.334145
135.928665	19.075668
135.958817	97.881828
135.978683	44.773628
137.083466	4848.061035
137.478455	35.663773
140.610275	105.24791
148.063797	53.364033
148.075546	255.734055
149.087173	108.143105
149.897461	39.558949
150.020477	104.520042
150.02623	53.534229
150.046509	184.751572
150.065048	236.257462
150.073166	166.777237
150.077133	253.871277
150.09166	292509.78125
150.106079	11370.833984
150.197739	130.701462
150.209137	57.97044
150.281921	77.190125
150.446732	747.101013
150.454224	863.931091
150.472961	33.67231
150.701309	28.809357
150.712875	33.144367
150.743805	38.919189
150.794403	35.871838
150.840164	27.305853
150.882843	85.235298
150.898468	115.541031
150.93692	35.069435
150.964569	35.399803
150.978409	18.852501
150.990662	33.936283
151.024109	29.801197
151.035049	29.273254
151.049271	50.804283
151.059219	59.85009
151.069885	25.706099
151.2099	40.478603
151.222336	35.335754
151.246826	28.649418
151.282303	47.91687
151.292877	34.680073
151.299606	26.418043
151.350769	22.178926
151.401093	16.188257
151.431	48.756912
151.520844	27.849718
151.657349	29.129707
151.862381	39.1591
152.072418	44.142006
161.106659	555.23114
162.091019	327.829468
163.086563	310.441284
175.086563	41.510429
177.100967	110.974609
191.117416	528.874084
192.1259	20452.146484
192.142029	193.403473
193.118118	166.873428
209.11676	51.767593
347.142395	4080.260498
348.132812	82.82093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227291
PEPMASS=799.842
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iomeprol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227291
SCANS=15808
649.948608	61.421379
799.840271	287.976471
799.851196	193.252106
799.878052	77.702423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227292
PEPMASS=777.86
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iomeprol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227292
SCANS=15809
376.999054	10.226586
404.994293	941.217773
405.019104	31.459299
484.854401	22.002666
513.895203	28.870157
531.899353	1862.525391
532.90686	85.324188
532.914734	15.588705
558.881531	469.830902
558.888489	118.538971
559.897095	12.454387
631.937561	24.584034
631.950134	13.037052
633.931152	33.231571
656.780396	19.393385
686.774963	29.097725
686.796082	524.531189
686.823975	26.859882
686.869263	18.910894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227293
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227293
SCANS=15810
54.034344	167.218414
55.057747	92.151421
67.054871	382.405212
69.070717	124.981926
72.044548	4079.840088
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80.04985	116.760208
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106.065147	347.387848
113.10775	100.211494
124.075737	79.00679
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137.108109	80.055679
148.075302	267.341858
149.081131	1533.033691
161.081787	5067.229492
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181.09758	1860.682617
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199.096405	74.276512
213.112762	1266.050049
214.111099	51.126305
215.129501	2344.674316
225.113922	333.838104
227.128723	1968.711182
243.124527	8438.885742
244.155594	3722.946777
254.139023	852.19989
257.130127	64.697868
272.150848	7671.224121
405.20636	54.47319
423.214996	767.969604
435.213684	666.140625
452.240875	1552.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227294
PEPMASS=439.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12670 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(ccnc2)n1CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
INCHI=InChI=1S/C28H30N4O/c1-21-30-26-19-29-15-12-27(26)32(21)20-22-13-16-31(17-14-22)28(33)18-25(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-12,15,19,22,25H,13-14,16-18,20H2,1H3
INCHIAUX=HXCOKIFMWJDWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227294
SCANS=15811
39.023651	112.157326
41.039749	105.386314
42.033768	121.321556
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44.049763	358.202911
55.0536	45.604164
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69.056664	76.516472
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105.036491	88.791306
132.055466	165.599304
133.06369	257.273468
134.07132	5208.682129
134.082291	101.409866
134.088287	81.583954
135.069962	78.689079
146.070374	494.865173
147.078445	1067.014404
151.052963	56.490276
152.06192	966.481201
165.070236	844.790039
167.08522	11633.445312
167.099655	369.009003
174.102661	1864.63916
182.105072	30.128222
186.102448	144.73262
187.110809	76.479744
229.144424	1175.868774
230.154053	49.869473
257.1409	260.968964
272.157593	63.251659
306.184906	260.927917
439.248901	22100.376953
439.276489	67.772316
439.294189	19.338558
440.280945	43.44009
441.252747	96.695084
441.370819	20.890472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227295
PEPMASS=416.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162743 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
INCHI=InChI=1S/C24H25N5O2/c1-25-23(31)21(28-22(30)19-9-4-3-5-10-19)11-6-8-18-12-14-20(15-13-18)29(2)24-26-16-7-17-27-24/h3-10,12-17,21H,11H2,1-2H3,(H,25,31)(H,28,30)
INCHIAUX=UVWJOYOCLSQOIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227295
SCANS=15812
51.022247	78.403198
68.050041	191.851776
77.038391	2704.963867
77.044228	67.074303
79.02816	38.29678
79.054779	119.639999
81.045006	64.195732
91.054482	107.107796
95.049133	244.869064
104.050209	117.511902
105.033295	14332.176758
105.045036	206.76326
106.065964	48.210678
106.079681	10.329035
109.062607	100.773659
109.076355	124.240135
115.054153	416.268524
117.069405	503.148804
118.062531	43.453526
122.060226	396.96402
122.068802	44.848026
129.066971	57.528442
130.06546	56.871284
134.069138	73.703148
141.067764	39.764778
145.089859	49.055767
146.096664	212.632965
156.081879	93.067497
172.078049	105.231102
180.08046	125.798317
182.072235	43.315083
184.086609	56.291641
186.101898	100.561577
198.102524	299.959106
208.087723	73.445915
209.093033	129.733902
210.101929	245.66153
212.116089	53.853809
220.086853	415.977631
221.095398	515.273315
222.104568	22.71143
223.112595	114.144623
224.117538	1890.481934
226.131531	77.753319
236.117783	6785.822266
236.131592	106.28299
237.10733	43.152832
238.135727	390.597626
251.129547	22.426811
252.136719	46.519276
253.146179	151.020508
254.12265	36.225998
254.129211	109.247231
264.112823	91.088989
274.136536	48.03231
282.124603	509.572021
283.130798	28.495438
298.13501	102.186203
300.15213	40.564224
309.126953	46.892406
312.147125	119.156059
324.150818	26.43029
339.160339	43.485977
340.159698	41.924198
341.175812	233.423874
357.169983	1088.933472
385.164856	136.897141
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227296
PEPMASS=358.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227296
SCANS=15813
45.034382	94.221809
65.038925	1377.107422
79.055252	71.960892
91.055016	334.489258
92.048798	128.83519
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108.044479	573.981323
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121.028534	23006.361328
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121.73497	33.570492
134.061172	115.716904
136.076736	815.874573
136.085571	80.042755
152.068405	159.273254
152.072525	274.467072
165.054565	1004.296082
178.085632	232.969101
196.095932	1963.957031
196.103333	68.93557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227297
PEPMASS=380.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227297
SCANS=15814
218.07785	392.427216
338.095428	60.081985
338.100555	92.039574
380.11084	781.025574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227299
PEPMASS=391.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227299
SCANS=15816
135.000687	10.706388
319.16684	117.520615
345.161316	30.381535
345.173615	43.263176
391.215546	42.856926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227300
PEPMASS=369.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227300
SCANS=15817
44.049736	114.543243
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56.051266	220.441467
66.034584	72.422684
66.046799	95.588478
67.041901	213.414062
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69.070564	132.548508
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77.038696	80.86132
78.032211	98.533371
78.041573	77.928749
79.055138	216.231003
80.050774	279.831696
81.070465	103.36264
82.065033	3160.881836
82.070503	53.09771
83.062363	112.406006
83.072395	241.074112
89.838875	27.460539
91.056755	120.732323
93.057564	54.607456
94.043053	151.558334
94.052773	1025.272583
94.064949	225.200577
95.060402	2519.90918
95.073112	208.291275
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106.064087	121.642624
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107.060593	315.715302
107.067345	91.491585
108.067871	989.815796
108.078644	178.861801
109.063438	576.723511
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110.070808	1355.780273
110.083771	290.74472
110.096428	732.44812
112.112083	1037.335083
117.061256	26.491837
118.065643	39.077579
119.049599	262.539062
120.056305	362.306702
120.069069	116.541084
120.081161	73.046333
121.076042	1218.026001
121.090042	51.033497
122.071465	2688.266113
122.083168	1135.949463
122.092697	101.348648
123.089081	167.108963
124.112427	60.050316
131.054291	87.869804
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133.062576	105.123192
133.077072	145.261047
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135.0793	1407.002686
135.092056	200.115814
136.09967	321.119141
144.081131	61.761658
145.07431	98.596718
146.07222	122.456558
146.095978	92.788536
147.077744	59.817627
147.091232	52.875946
147.104233	169.801468
148.086853	1239.328369
149.107285	123.286987
150.110413	87.234665
160.087021	175.539108
160.099243	251.321136
162.102036	1779.276489
162.114471	104.91954
162.131332	55.483345
163.123611	303.027191
171.093185	48.197323
174.103073	178.667648
174.115311	61.63937
176.117599	1229.651367
176.1418	97.361153
177.115784	73.366623
177.127167	421.268372
186.082016	106.711777
187.087341	154.21524
188.121353	140.889252
189.136566	330.597443
190.146637	198.364578
191.142166	1006.262878
192.346985	16.393311
202.125229	84.027931
202.133377	286.405426
204.13913	213.712814
204.149445	2352.000732
205.157852	290.106964
231.146027	73.234413
242.16188	79.940674
252.150482	45.177826
256.156189	328.921356
268.143341	136.569031
269.170166	14.673918
269.184448	65.463181
282.160767	198.353241
296.17868	106.209595
297.183533	6020.019531
323.10965	36.560547
323.134216	75.429291
323.186707	28443.355469
323.211975	109.821976
324.210693	31.14543
324.563629	20.353586
324.628326	24.361109
339.182312	42.967655
341.196716	417.197723
341.217834	38.197426
369.228424	4724.958008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227301
PEPMASS=409.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162790 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H28N4O3/c1-27(23-24-15-6-16-25-23)19-13-11-17(12-14-19)7-5-10-20(22(29)30)26-21(28)18-8-3-2-4-9-18/h5-7,11-16,18,20H,2-4,8-10H2,1H3,(H,26,28)(H,29,30)
INCHIAUX=IMYNIDAYRIAIED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227301
SCANS=15818
38.963173	18.390339
97.06485	10.121169
123.041618	54.976582
177.087891	15.945012
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183.061142	13.149155
195.098709	12.036222
209.079712	17.378925
221.112534	12.004654
235.127029	14.204994
235.131607	16.611324
237.107651	23.474525
237.113464	22.720707
251.127167	15.810367
291.160461	10.961138
349.1987	19.069304
351.175385	15.191897
408.209991	19.222229
409.181702	21.121258
409.218842	63.736298
409.258698	22.684685
411.23587	16.393837
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227302
PEPMASS=546.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=homoharringtonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
INCHI=InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3
INCHIAUX=HYFHYPWGAURHIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227302
SCANS=15819
43.018803	149.654877
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60.043701	84.182808
67.054321	171.370712
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77.03817	110.263885
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91.054688	535.655823
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100.075523	220.837173
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472.232117	377.246185
544.253113	189.09462
546.246521	234.224258
546.269653	14516.576172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227303
PEPMASS=437.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL1738777 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)(CC)c1ncc(N2CCC(Cc3ccccc3N3CCN(C)CC3)C2=O)cc1
INCHI=InChI=1S/C26H36N4O2/c1-4-26(32,5-2)24-11-10-22(19-27-24)30-13-12-21(25(30)31)18-20-8-6-7-9-23(20)29-16-14-28(3)15-17-29/h6-11,19,21,32H,4-5,12-18H2,1-3H3
INCHIAUX=KNKVRVLSJVIXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227303
SCANS=15820
70.065132	140.108932
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144.080429	90.920456
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175.122787	138.751862
200.10788	141.944748
362.225372	129.677872
419.281647	2501.165771
437.289764	66.866501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227304
PEPMASS=339.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CORONARIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13
INCHI=InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3
INCHIAUX=NVVDQMVGALBDGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227304
SCANS=15821
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339.181274	103.851685
339.207092	53032.722656
339.229218	534.30957
340.194763	121.884415
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227305
PEPMASS=439.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UR-12670 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HXCOKIFMWJDWPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227305
SCANS=15822
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257.138794	530.768677
306.185425	255.869049
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319.189667	18.322229
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441.295959	25.513948
441.400391	18.767313
441.917023	10.409958
442.242249	40.272575
442.47525	15.930887
727.881653	33.999626
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227306
PEPMASS=478.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VAPIPROST [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GQGRDYWMOPRROR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227306
SCANS=15823
30.571905	21.312662
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480.539856	22.599989
480.559875	15.042401
480.698242	13.79196
820.179565	36.032509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227307
PEPMASS=385.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163079 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=S)SCCC(=O)O)c2c(cc1)sc(C(C)(C)C)n2
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INCHIAUX=KSULMHYHOXRVQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227307
SCANS=15824
43.018116	428.640015
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279.043304	40.78566
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279.081024	77.150688
280.523071	16.632635
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227308
PEPMASS=519.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3824460 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCn1c(C(C)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2ccccc2c1=O
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INCHIAUX=HRICZKVMTVXKFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227308
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356.230652	43.0
521.27356	67.0
542.54248	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227309
PEPMASS=347.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=83863-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
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INCHIAUX=LGBHNNGNTSGBAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227309
SCANS=15826
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226.122406	48.321884
347.1427	3971.802002
347.164886	43.44603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227310
PEPMASS=799.844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iomeprol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227310
SCANS=15827
649.946777	84.940422
799.812561	27.696856
799.842224	781.819397
799.847778	343.378143
800.836426	17.844679
800.861206	46.874512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227311
PEPMASS=777.862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=iomeprol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
INCHI=InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)
INCHIAUX=NJKDOADNQSYQEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227311
SCANS=15828
331.943054	27.584015
386.986328	25.063852
404.976654	27.962862
404.9953	756.26532
513.882446	31.944359
513.8974	24.241396
531.896057	965.538635
531.902466	386.222687
558.866638	25.474874
558.883972	355.049286
558.897705	53.720768
558.914429	11.210674
631.938965	49.473427
686.796387	510.947479
686.812988	18.61495
687.792419	23.273411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227312
PEPMASS=474.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227312
SCANS=15829
56.963577	87.0
284.114716	102.0
416.213867	93.0
473.858215	62.0
474.221497	1755.0
475.206238	91.0
478.488434	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227313
PEPMASS=452.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LX7101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c[nH]c2c1c(N1CCC(CN)(C(=O)Nc3cc(OC(=O)N(C)C)ccc3)CC1)ncn2
INCHI=InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
INCHIAUX=PWPNYABQEOGNNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227313
SCANS=15830
39.687897	10.152494
40.531044	10.071335
67.054138	166.364853
69.070854	123.442253
72.044525	3885.008789
77.038681	91.210129
79.05468	251.769989
84.082085	224.051056
93.559952	18.008251
96.080757	3363.559814
106.063744	195.729614
124.076637	79.605141
132.054871	553.034912
148.075546	142.651138
149.082413	1413.631592
161.082336	3378.501709
162.078766	149.819977
163.099716	34.937149
173.082626	114.125618
181.097702	1299.376221
213.113678	747.005737
214.12706	55.499008
215.130157	1236.525635
227.128967	1014.649658
229.140884	161.095337
243.124176	6007.79541
244.155319	2136.595459
254.141693	582.929993
272.15097	6242.602051
423.21402	628.791992
435.213715	400.083954
452.240356	1016.15802
457.206604	10.071335
838.637329	10.152494
991.961792	10.152494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227314
PEPMASS=438.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162743 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
INCHI=InChI=1S/C24H25N5O2/c1-25-23(31)21(28-22(30)19-9-4-3-5-10-19)11-6-8-18-12-14-20(15-13-18)29(2)24-26-16-7-17-27-24/h3-10,12-17,21H,11H2,1-2H3,(H,25,31)(H,28,30)
INCHIAUX=UVWJOYOCLSQOIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227314
SCANS=15831
109.038879	25.278996
145.081192	13.499003
438.187683	26.198486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227315
PEPMASS=416.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162743 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(CC=Cc1ccc(N(C)c2ncccn2)cc1)NC(=O)c1ccccc1
INCHI=InChI=1S/C24H25N5O2/c1-25-23(31)21(28-22(30)19-9-4-3-5-10-19)11-6-8-18-12-14-20(15-13-18)29(2)24-26-16-7-17-27-24/h3-10,12-17,21H,11H2,1-2H3,(H,25,31)(H,28,30)
INCHIAUX=UVWJOYOCLSQOIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227315
SCANS=15832
44.012596	13.768554
51.023914	61.566151
52.988281	44.086842
55.329693	16.199654
68.049622	325.411926
77.038605	4508.009766
79.054138	245.774567
81.045593	35.930141
91.054718	96.274139
95.049507	256.910706
104.049812	116.613747
105.020096	22.078833
105.033501	18145.806641
105.044426	233.168365
105.766693	39.710945
106.065056	46.99472
106.428009	14.882448
106.433151	23.691431
108.056633	119.374741
109.076584	201.093582
110.069412	40.73666
115.054031	193.451752
115.058533	58.394508
117.070213	404.180237
118.064079	73.750626
122.06044	614.029724
128.05249	60.292728
128.062546	74.501396
132.074677	55.843609
141.071259	34.006771
143.074692	19.432459
144.853699	12.344027
145.08934	39.39539
146.095657	257.503082
147.07785	120.917809
156.08078	94.290329
157.089203	203.855881
168.080627	161.845627
172.078995	37.57077
174.054367	43.849285
180.080872	65.391228
181.075577	103.584908
181.084427	33.578793
184.091217	21.804407
185.089859	34.891357
186.104752	219.755966
195.091385	27.674038
198.09935	150.413071
198.107376	13.234828
208.087204	136.885025
209.109604	38.057949
210.102615	509.92041
214.117661	39.051205
220.084976	386.158142
220.088058	192.621048
220.415771	29.553131
220.790741	17.743856
221.084885	37.544556
221.09494	965.084412
221.100342	40.545002
222.908981	18.755232
224.013367	21.555323
224.118866	2316.516602
224.143845	43.099644
224.984818	36.343449
225.144531	35.06892
226.130463	73.96788
232.114563	41.843407
232.452454	12.899944
235.107513	40.64143
236.118729	10077.698242
236.139587	11.304456
237.134171	11.076079
238.115906	81.56488
238.758911	12.87359
239.139313	30.018305
250.122025	33.733608
252.134781	77.236183
253.145477	176.095428
254.129608	208.217957
264.113831	134.94101
264.121796	78.895081
274.136017	21.575069
282.124847	631.016418
295.157318	165.091751
309.123688	25.525114
312.149445	86.494736
314.165527	50.017895
326.152374	37.462284
339.158112	43.115208
339.164642	43.814491
340.160797	25.994217
341.17215	302.15625
341.179199	56.923302
357.161041	33.367603
357.171997	1137.774292
385.168304	163.186783
398.19519	91.753418
400.210236	14.413047
1195.52002	18.410633
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227316
PEPMASS=358.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227316
SCANS=15833
29.362997	48.208332
33.922203	10.318985
39.025459	84.314697
43.017822	121.556061
45.033253	63.679832
58.373669	33.979778
65.038696	638.683594
65.043312	92.739502
79.056892	24.102644
79.924911	17.255133
80.947891	56.491894
81.068604	36.853752
91.054138	154.455399
92.04911	61.550636
93.033264	1211.840942
93.0411	65.929756
93.056412	104.475662
106.064423	65.660049
107.064323	13.030856
107.098755	39.438129
107.868851	35.119354
108.044319	425.47876
108.080383	329.432098
110.059959	140.299133
118.063889	54.677197
119.049667	60.2896
121.028458	17420.318359
121.03952	616.842773
121.890594	10.857058
122.016823	18.655481
134.058075	208.841003
136.075729	675.579102
152.070633	285.818756
160.072586	27.552473
163.037582	70.266243
165.054153	674.564148
165.062592	60.194717
166.447601	13.480352
178.085739	145.959
186.977066	21.106085
196.096558	1391.430298
274.110016	28.211885
316.119934	35.590858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227317
PEPMASS=380.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etersalate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(OCCOC(=O)c2ccccc2OC(C)=O)cc1
INCHI=InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)
INCHIAUX=PXBFSRVXEKCBFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227317
SCANS=15834
38.961205	14.51238
80.950188	10.985354
84.958412	25.8589
218.079224	378.46817
218.092392	20.659903
239.091919	20.114191
327.161224	15.474057
338.100128	51.654854
380.111267	524.591614
381.120087	64.624344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227318
PEPMASS=369.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTA-188 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCON=Cc1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
INCHIAUX=LNKHWGSSSPTTHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227318
SCANS=15835
42.03392	184.154938
44.049362	88.521042
52.018673	89.816551
53.025818	91.661041
55.041782	121.242554
55.054569	210.072525
56.049591	322.329498
67.041916	396.017853
67.054344	103.654137
69.0578	44.742035
70.064774	115.781288
77.038727	200.564041
79.053696	209.755234
80.049149	593.328064
81.06926	218.724609
82.065102	2809.195801
83.059097	82.001152
83.084785	101.856476
84.079849	368.769226
91.053749	158.729233
93.04493	265.220093
94.040184	95.582268
94.052414	1795.700317
94.06546	175.3004
95.051125	192.789459
95.060936	2605.42334
95.073051	218.909958
95.085754	287.242371
96.053864	63.138859
96.063011	71.455414
97.074089	118.370819
105.069756	48.732304
106.067696	48.097301
107.047935	83.626732
107.060181	340.294434
107.073067	216.944717
108.055054	198.508698
108.068016	988.284058
108.082291	75.024323
108.994743	96.238106
109.063118	1466.725708
110.096794	911.400391
111.09446	76.964104
112.112335	1538.130859
112.129082	53.244404
119.048134	98.786942
120.080887	62.592022
121.064537	131.040237
121.075867	1288.284546
122.061447	109.632317
122.071205	2685.745117
122.083893	794.760071
122.096336	118.921249
123.092087	145.748871
124.086884	144.222992
131.058914	70.753525
133.065277	53.618877
133.076462	244.256973
133.10083	57.279366
134.059952	78.444458
134.071182	1299.55835
134.084305	160.381348
135.091019	305.799774
136.075104	69.001816
136.099869	195.584656
137.091507	169.909561
144.081635	61.210468
145.06517	96.99675
146.073364	56.925423
147.08049	63.19931
147.09111	179.178528
148.086838	1434.570068
149.1203	48.32869
150.10202	561.400452
150.114014	46.862019
159.078415	64.764
159.094772	155.807251
160.075851	126.688362
160.086227	90.862556
161.107315	271.045776
161.116653	101.446213
162.102661	1061.184814
162.115982	154.207184
162.129486	75.528175
163.123505	302.382111
173.095016	82.694466
174.101562	182.234329
174.115997	72.28054
175.111023	416.110565
176.118942	1405.841187
176.132645	63.292782
176.142532	267.910095
177.130463	44.930801
186.076889	104.251518
187.088562	162.3909
188.119446	139.734589
189.138397	421.626312
191.141586	874.169861
192.150421	56.967182
202.135101	201.966782
204.13707	305.629883
204.14949	2329.863037
215.118668	102.195
220.143921	97.170326
229.128754	67.095772
229.135895	55.289204
240.113403	64.738091
256.154907	83.8955
268.146881	112.443207
269.151825	151.874039
269.177826	85.070518
276.182159	47.195873
282.162079	170.359177
296.177307	375.512817
296.18988	43.625275
297.183685	7004.831055
309.173309	95.531624
323.138306	43.398937
323.166168	66.04908
323.187164	28892.654297
323.210114	145.254959
324.177063	145.098373
325.199432	95.487328
341.192688	120.715065
341.199829	224.498154
369.228973	5266.510254
369.253418	58.90876
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227320
PEPMASS=409.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162790 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(c1ccc(C=CCC(NC(=O)C2CCCCC2)C(=O)O)cc1)c1ncccn1
INCHI=InChI=1S/C23H28N4O3/c1-27(23-24-15-6-16-25-23)19-13-11-17(12-14-19)7-5-10-20(22(29)30)26-21(28)18-8-3-2-4-9-18/h5-7,11-16,18,20H,2-4,8-10H2,1H3,(H,26,28)(H,29,30)
INCHIAUX=IMYNIDAYRIAIED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227320
SCANS=15837
81.070114	10.419224
83.085541	11.127061
123.041466	62.292137
125.02153	14.520721
139.037079	10.551896
177.086685	12.084038
177.089813	13.418324
181.085632	14.205601
193.08606	14.846087
197.079788	18.12888
209.075546	14.431207
221.112198	23.751595
237.104248	11.479859
237.110107	34.639801
251.122284	13.657417
277.141968	25.940006
279.115143	17.62607
289.136658	10.633461
291.15921	12.089786
293.101807	11.00279
295.15274	36.867325
335.184052	17.712915
348.188477	11.645212
349.161011	14.611403
349.197968	14.859729
350.169403	11.824546
350.203339	13.846874
351.179138	49.316757
408.243103	12.726821
409.190643	14.365919
409.215851	32.364155
409.223175	13.65298
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227321
PEPMASS=472.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JPH203 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1
INCHI=InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)
INCHIAUX=XNRZJPQTMQZBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227321
SCANS=15838
66.046379	150.692612
67.042709	34.740009
92.049843	97.277863
93.057068	1341.740723
94.056282	58.705227
118.053162	147.838028
120.042709	77.281494
121.052254	267.124084
210.079803	38.803425
223.086441	1013.12207
224.094376	9951.623047
224.103973	253.388474
224.110519	47.535114
225.910294	14.995049
260.046997	36.164776
333.068054	84.19606
363.085938	25.537394
363.091675	220.736771
363.0979	30.046492
426.076202	51.993153
472.08194	276.396057
474.093628	34.269745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227322
PEPMASS=387.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=157126-18-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)C(CCCc1cc(Oc2ccccc2)ccc1)S(=O)(=O)O
INCHI=InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)
INCHIAUX=RCGCZPXSRLLKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227322
SCANS=15839
43.018166	36.057278
53.039658	25.880085
55.053833	16.237276
56.964966	10.927586
71.049339	172.029022
77.038437	35.420982
79.021049	18.834581
82.944984	11.762972
91.054588	40.688549
93.032852	33.260574
98.998665	34.399761
99.004265	28.334007
103.053116	20.303707
104.061554	20.680384
106.980217	58.050358
107.050217	16.591028
111.044373	10.234306
115.054405	71.483353
116.067276	11.442318
117.00985	75.241264
119.050529	19.993214
121.064018	11.746848
123.04184	20.149548
124.991135	10.32009
128.062851	44.09742
129.069183	118.821953
130.078033	250.342209
135.020081	159.214035
135.024368	25.21386
145.065704	22.593241
150.970932	17.486534
153.069305	87.18055
155.085388	60.180645
165.070786	33.202065
168.056747	39.464489
179.106049	11.397303
181.066483	22.721203
183.080505	392.107635
184.998123	26.832748
194.072632	12.07581
195.07959	13.495023
195.100143	11.502609
197.092926	15.489595
197.096786	42.725357
209.096024	54.042789
216.994415	14.513441
221.097321	31.857115
223.112381	117.598404
223.117401	12.37374
228.985077	14.770698
241.06723	10.203732
269.058777	14.714322
269.065857	17.224657
287.081329	28.651552
291.089294	12.238935
305.088745	12.489707
305.096344	14.369697
351.042969	10.847628
369.050079	26.983454
369.056763	53.318832
387.065948	16.161215
389.248138	10.8979
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227323
PEPMASS=432.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1
INCHI=InChI=1S/C19H14FN3O4S2/c1-28-19-21-17(23-10-9-13-5-2-3-8-16(13)23)12-18(22-19)26-14-6-4-7-15(11-14)27-29(20,24)25/h2-12H,1H3
INCHIAUX=JRGCRGOFQOCUTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227323
SCANS=15840
53.038452	334.389862
63.022755	126.863129
64.030464	1113.890503
65.038765	2772.641602
66.009415	90.448097
68.015999	139.820404
74.006889	179.566177
75.022865	114.972221
77.038475	239.866898
79.05442	354.391449
80.049629	237.01564
81.034164	348.683319
91.054306	243.14502
92.025864	3238.588623
97.010643	896.375305
104.047852	79.758041
107.049156	1269.647705
108.044144	265.571442
110.005348	81.652756
110.036522	1206.433594
111.047882	97.533409
112.03389	692.076782
114.000214	87.037361
116.049492	263.797974
117.057472	3217.506836
120.044006	477.489746
122.00576	710.454834
125.005287	262.789795
126.995583	91.038902
128.049774	97.024254
129.057892	94.540771
130.067612	172.873734
132.043732	231.964981
132.064041	80.191681
133.040573	373.934814
133.057831	141.528534
136.022247	299.439362
139.020355	110.726807
140.050156	1799.722046
141.01091	117.475464
142.052383	112.632362
142.065475	578.95575
144.044083	700.113525
150.001587	573.755249
154.066101	178.295609
155.060333	350.401672
155.071457	120.045258
156.04361	109.065887
157.036255	93.837646
160.021622	586.596191
160.039673	138.025589
161.034576	672.197327
164.016953	245.934097
165.011993	436.029694
165.024521	1881.182861
166.055115	86.485588
167.06076	4150.694336
167.072571	206.621674
168.044937	689.950134
180.081924	79.474792
181.075821	80.926239
185.035141	113.509956
185.070648	361.105957
193.004578	274.606659
193.066345	159.990997
193.091064	134.074341
194.070084	525.369934
195.055237	538.860474
199.048904	146.845245
201.024811	151.939896
206.091843	85.316193
207.090195	343.833374
209.057999	549.240784
210.06604	1676.205444
215.024841	121.460609
215.047363	122.920784
216.048477	157.410141
217.052536	84.343719
219.092148	663.694763
222.07933	198.962311
223.082687	100.554131
224.079147	102.627296
225.089508	404.702148
226.039322	187.899155
227.027664	272.139343
232.028732	130.01535
232.080475	128.566833
233.039124	726.988953
235.086426	590.697266
240.061279	269.844238
241.045212	165.410385
241.065475	559.179688
242.039383	141.418991
242.051514	128.5186
243.049149	604.972473
246.102402	116.053841
247.084045	156.131424
247.984482	830.732361
248.09523	195.834396
255.047531	100.504913
256.054932	236.254761
257.060242	367.440643
273.091003	320.268555
274.098022	2310.75415
276.08725	296.429138
279.079712	88.858971
288.110718	299.037598
290.077271	139.438675
293.098785	227.435471
295.078979	646.969727
301.087128	357.78894
302.092773	9394.818359
302.11142	145.815155
306.069305	2359.056152
307.065918	163.29303
315.102051	94.145798
316.107422	1918.018066
320.085083	148.847672
321.093536	3028.628662
321.111389	164.660172
334.065125	6842.358887
335.078705	141.567459
348.0802	667.067383
349.088776	55148.453125
349.112793	454.259705
351.081329	783.151184
402.057281	102.118126
432.026337	164.730515
432.04837	40424.167969
432.073364	571.195496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227324
PEPMASS=398.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H24NO7P/c20-15-3-7-17(8-4-15)25-12-16(21)11-19-10-9-14-1-5-18(6-2-14)26-13-27(22,23)24/h1-8,16,19-21H,9-13H2,(H2,22,23,24)
INCHIAUX=KIUBHBBIKJOLIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227324
SCANS=15841
44.048706	48.161739
51.02232	75.22802
55.017303	333.74646
64.978462	136.693466
70.064751	171.910583
77.038521	834.56012
79.054131	511.05426
91.053696	745.762024
93.03299	114.999397
93.069206	1061.128052
93.07473	177.32193
94.990334	146.038651
95.049896	60.793774
103.053841	3894.74585
103.060745	87.040962
105.04203	73.630768
105.069534	6510.180664
105.081276	86.162247
107.048218	207.728638
111.045357	64.930389
115.052155	125.797653
120.056419	1128.307007
120.066742	37.95808
121.06456	10691.4375
121.076157	44.187149
121.085373	20.8675
122.055138	20.149124
123.045059	58.569252
131.060257	207.694336
132.079819	26.748352
133.064682	8533.907227
133.075226	88.789513
149.015823	168.526855
149.060822	287.936707
162.091248	65.787117
167.024734	190.110352
197.035721	1227.023193
201.031616	45.096615
215.021912	42.042374
215.046677	12455.320312
215.060226	54.654819
215.083252	29.645098
230.058441	60.206196
244.072235	672.656555
270.088806	297.698303
271.087158	54.65554
288.099548	495.216766
362.112976	56.293308
380.117767	25.489229
380.127472	227.239349
398.135773	1504.780518
399.149902	52.777645
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227326
PEPMASS=421.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227326
SCANS=15843
34.870213	101.0
41.038708	1026.0
43.054585	841.0
57.069893	1133.0
57.073452	91.0
71.085915	97.0
78.033066	69.0
96.080406	117.0
106.0467	117.0
122.041252	70.0
124.048241	69.0
130.042007	121.0
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221.034332	61.0
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226.07222	194.0
230.139435	74.0
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241.0905	147.0
242.095779	191.0
244.325745	84.0
248.447708	57.0
268.063171	86.0
268.098541	5055.73877
268.124756	83.0
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281.108917	56.0
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311.167999	683.353271
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350.164062	767.721313
351.173065	13160.057617
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363.176392	532.208435
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383.48172	122.0
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396.430023	63.0
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400.22287	60.0
403.030487	82.0
405.221039	842.0
406.228058	1396.985352
415.030762	91.0
415.446808	70.0
420.596161	151.0
421.100128	168.0
421.152374	56.42857
421.206482	138.0
421.225067	266.0
421.251282	114418.0
421.275543	3974.0
421.428406	105.783783
421.441833	44.0
421.579712	104.0
421.63208	85.0
421.848999	93.0
421.860596	234.180557
422.090149	55.0
422.124237	69.0
422.441925	56.0
422.530579	48.0
422.599548	54.0
422.735748	56.0
422.780945	48.0
423.055481	47.0
423.116882	50.0
423.229614	74.626053
423.479248	81.0
424.294983	82.0
424.497498	47.0
425.264954	53.765957
425.779907	53.0
587.689636	104.0
641.872803	125.0
665.726379	100.0
666.001953	100.0
714.050232	99.0
735.363403	83.0
747.654907	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227327
PEPMASS=419.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160892 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN1C(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2C(C)(C)C1=O
INCHI=InChI=1S/C25H30N4O2/c1-5-28(6-2)15-10-16-29-23(30)20-18(25(3,4)24(29)31)13-14-19-21(20)27-22(26-19)17-11-8-7-9-12-17/h7-9,11-14H,5-6,10,15-16H2,1-4H3,(H,26,27)
INCHIAUX=YLBMXAVGXLBUCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227327
SCANS=15844
56.048851	51.491875
74.096603	65.224991
77.038712	38.445652
86.096725	214.646698
103.05481	111.539635
112.111183	152.816147
130.064728	491.164948
155.062073	33.029358
158.06131	153.894043
219.091217	69.951424
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245.091965	54.961452
248.080582	26.578281
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275.11734	50.354332
288.11145	111.783669
289.087372	13.035372
289.097931	412.585602
289.117279	92.153641
290.093689	292.166412
290.105011	1221.025513
290.12854	7141.11084
291.139374	120.128609
292.129913	11.518664
292.146484	25.827011
302.168579	38.445652
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303.136261	257.213379
304.039673	15.315864
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318.145691	59.72205
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331.117279	112.521431
331.131836	14059.550781
331.149719	76.747353
331.163513	30.100477
331.183533	45.855503
331.746002	39.211369
332.119232	22.695168
332.567505	11.435127
333.132385	146.404205
333.150696	19.814981
333.977173	25.176706
346.141174	23.586126
346.154724	41003.863281
346.177185	348.687195
346.336761	19.901125
346.6203	16.336325
347.14679	170.153793
347.169586	181.250397
347.211609	23.383926
347.222046	16.254723
347.532349	30.758709
347.712006	16.343994
348.080078	15.911513
348.174957	106.956688
404.224182	545.790466
419.243774	7015.161133
419.265411	136.536087
421.630676	12.569921
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227328
PEPMASS=494.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3
INCHIAUX=UURAUHCOJAIIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227328
SCANS=15845
39.02277	167.467865
41.038605	251.47049
43.017838	980.590637
43.055069	346.787537
44.97961	477.268707
45.033936	437.611359
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53.038696	146.339081
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55.05434	1728.782227
57.033424	143.947189
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63.042702	98.753754
67.054192	1042.361206
69.033386	224.206848
69.070175	1671.244019
71.049179	574.392883
72.081093	147.42215
73.010544	8453.740234
73.063606	87.005104
74.09626	6018.079102
75.005798	217.963486
77.039055	293.16687
79.054321	1809.845337
81.069695	7376.054199
81.08387	141.164368
83.049187	584.115417
83.085587	728.950867
85.064629	319.573792
91.020729	332.374359
91.053787	1200.76709
93.069687	2688.411133
95.049919	179.969254
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97.064835	1301.722534
97.101051	830.935364
99.044197	756.836487
99.081398	152.426117
100.111969	1837.043823
101.005676	1362.34729
103.055283	104.442627
105.06955	3757.412109
107.085419	4504.206543
107.095726	148.769531
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109.101135	3042.769043
111.080414	918.285645
117.069832	722.230225
119.016037	38967.945312
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119.085533	4373.868164
121.012215	385.2323
121.064613	896.673157
121.10112	3570.979248
123.080643	933.800415
123.116669	843.956909
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129.069168	271.601532
131.085632	1619.997314
133.063843	131.356766
133.101028	3867.343018
133.112793	133.594849
135.080231	1098.074463
135.116974	1407.783936
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149.096176	2297.798828
149.133316	683.991089
151.112091	222.654221
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155.086243	171.236694
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159.0811	109.948257
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161.095871	617.227966
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163.111801	6071.455566
163.148056	720.791504
165.128082	527.184082
169.100662	644.995178
171.116974	1270.12561
173.096558	154.542725
173.133163	1307.069824
175.112335	1454.540283
175.147964	1225.502441
177.089859	151.376434
177.127014	1616.147461
177.162827	269.550781
179.142975	320.376251
183.11615	420.042908
185.132416	704.786743
187.110748	144.730148
187.1483	781.504822
189.128006	800.11377
189.164261	381.110931
191.144485	630.05011
192.105438	42173.605469
192.116135	160.234146
192.123688	193.354248
193.123917	315.75238
193.158905	269.261719
194.101776	676.419983
197.131897	460.973297
199.149567	515.360046
201.127396	356.783386
201.163773	574.263428
203.142258	905.671326
203.180298	143.453262
205.123993	110.558678
205.159821	289.860504
207.175446	204.307312
211.149094	389.734344
213.164505	313.464325
215.142914	576.568665
215.179169	703.405273
217.158859	425.05954
217.195816	125.890938
219.174545	191.143845
221.152634	884.534973
223.169098	180.07959
225.164017	421.311523
227.180374	718.301331
229.15834	488.487701
229.195129	500.288055
231.17514	245.091843
233.153122	303.55957
235.169525	278.28775
239.179886	219.346985
241.194595	345.809906
243.17395	113.830132
243.215714	105.967575
245.190704	1257.644287
247.167984	159.684875
255.211914	91.820648
257.192291	277.824768
257.226776	955.452881
259.206329	133.926163
267.210724	1439.315552
275.236664	311.541687
285.221924	1820.990723
303.232452	850.66272
494.328064	161.987869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227329
PEPMASS=546.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofosbuvir impurity K [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227329
SCANS=15846
43.017994	994.675354
44.049583	499.509583
45.033436	117.185295
55.017693	1527.175781
55.053841	463.837646
62.999725	185.313538
65.038475	260.47403
67.055107	37.348484
68.049538	41.810097
70.028152	406.569397
70.03672	67.424751
71.012642	1496.379639
74.998772	112.248756
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77.038803	53.467358
78.033173	58.920315
82.028732	75.001465
83.012573	58.170647
83.049171	1187.748535
85.028084	164.180862
87.044624	62.658432
89.014893	54.090744
90.993546	158.855362
91.030273	96.712944
93.00898	62.924896
94.028847	239.346069
95.048737	326.714325
96.007988	222.973312
96.04438	776.874512
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101.014526	175.866013
102.995186	193.601578
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104.99147	54.608952
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106.004883	539.075623
106.065331	80.62104
108.080315	50.354328
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113.03421	4016.712646
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120.079903	278.609833
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124.01609	383.101532
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200.04718	30584.021484
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205.062057	46.316387
212.047211	73.576096
223.071564	171.188873
225.032227	44.759216
228.041458	302.043457
239.04689	80.349503
241.038528	36.426502
242.055832	95.646675
246.052444	5775.196777
246.066833	60.607128
249.027679	68.652489
259.047821	8546.21582
260.041931	64.840431
260.055389	47.319588
261.045471	2659.630615
261.067535	43.256451
267.04126	773.920227
270.027893	203.613785
288.100006	219.690796
303.019653	144.531479
305.014221	96.444801
310.084808	58.995255
339.015106	39.584187
346.050385	68.941978
346.060181	2217.259521
346.072754	42.306648
347.055389	90.234894
348.058563	715.861023
392.066101	1092.168335
393.062653	39.614262
393.073547	35.294819
394.052612	61.974564
394.066498	326.00531
434.109497	44.432327
434.113708	296.613342
436.107208	113.014053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227330
PEPMASS=475.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227330
SCANS=15847
228.07692	78.743614
250.058929	152.263596
321.131714	523.84967
349.119263	44.925812
349.126953	34.750507
475.204834	832.76593
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227331
PEPMASS=453.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227331
SCANS=15848
55.05365	186.768539
112.076355	191.825851
131.061157	114.653931
140.06813	110.346069
145.075623	2854.35376
157.076843	1643.516479
170.072113	250.945801
188.082352	3195.952637
200.082336	15254.796875
228.07724	16095.238281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227332
PEPMASS=482.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227332
SCANS=15849
22.206619	11.0
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41.692955	11.0
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104.049026	117.0
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191.028046	88.0
225.099472	90.0
248.197739	11.0
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261.347931	79.0
307.100098	133.0
325.219757	11.0
331.743988	11.0
357.35965	11.0
367.068146	11.0
369.053833	73.0
395.198883	85.0
419.902039	20.0
429.716827	11.0
447.212036	11.0
482.203827	296.0
483.232422	49.0
663.636963	11.0
722.806458	11.0
894.082581	11.0
968.062622	11.0
990.315918	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227333
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227333
SCANS=15850
39.022694	96.813126
41.038319	374.635712
43.03027	53.297127
43.054382	923.563049
43.060741	38.259357
44.049652	4699.301758
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55.017666	54.974895
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67.017769	1080.747437
70.065369	136.70665
72.045212	63.604774
73.027596	183.186478
77.03965	138.276535
80.049095	75.884346
81.034035	34.515808
82.064575	43.047516
85.101219	609.38324
90.054489	725.241638
93.070358	55.838432
95.048592	362.97406
97.999748	90.359642
98.059792	710.020264
98.983398	53.151234
103.053993	207.308746
104.036949	65.092941
105.043495	61.547749
106.004539	436.069336
118.065178	33.631916
119.047623	53.945229
119.061569	31.515968
120.080635	348.051605
121.064629	1203.523682
124.015381	319.653534
130.040497	50.125462
131.048737	442.516296
131.059784	77.4002
133.040573	78.235542
134.043045	36.956104
135.066376	1195.840576
141.010727	68.0896
144.064148	59.085762
145.038162	39.229145
146.070633	75.476906
147.066193	3349.685059
147.073044	64.387184
147.080521	59.150761
148.015793	46.570694
148.061783	57.973747
152.011948	67.973778
156.055649	33.360157
158.033966	60.651501
159.066986	165.729172
160.05098	65.900291
160.059998	32.937321
161.046356	203.77652
161.053024	32.214294
161.082291	52.503956
165.01001	374.592194
172.061722	295.963135
173.077606	39.153477
173.082474	689.186462
174.03093	129.038239
174.038528	55.166588
174.078384	324.317291
174.091873	43.473072
174.148453	57.988159
175.014771	142.716583
175.061508	2174.410889
176.056931	39.687691
178.027435	183.337143
182.035782	562.614929
183.020233	1034.151733
186.076462	73.464478
187.049026	60.201271
187.062546	31.462301
196.037445	220.766281
199.017334	172.013153
200.019775	38.583534
200.035919	86.291672
200.047211	39138.75
200.057281	61.116615
200.063858	294.322998
201.033188	214.772095
201.077072	421.206299
202.055222	36.294018
202.072357	9487.69043
202.082031	44.487549
202.090546	67.212593
203.068787	59.488758
203.078674	79.796394
204.071579	39.592873
211.014191	184.956497
212.018982	45.384827
213.040314	66.227257
214.071609	103.901306
224.047073	34.173023
228.041626	334.989929
228.088455	147.485413
229.026276	2079.80127
229.055542	31.687956
229.071854	10638.850586
229.090363	61.66489
230.069336	121.652534
231.073044	121.482491
236.048904	65.909828
238.074341	63.82679
242.057632	50.48637
246.043442	97.780815
246.052567	5262.782227
246.068634	52.403526
247.051041	77.650513
247.066254	32.619125
247.083542	41.801178
254.057877	1996.242065
256.037659	31.228176
256.083405	661.901123
272.051453	32.596859
272.068176	14946.845703
272.083954	42.544155
272.088989	62.086163
274.093475	3211.400879
282.05307	39.016777
300.063324	1565.18457
318.073883	4945.375
318.094696	62.819595
319.086182	70.4011
330.147369	105.507515
331.152039	32.007839
384.157501	50.65889
402.160187	134.863586
402.169342	182.345184
403.170471	90.337914
430.091461	79.360947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227334
PEPMASS=346.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1
INCHI=InChI=1S/C13H9F2NO6S/c14-10-5-6-11(13(17)18)16-12(10)7-21-8-1-3-9(4-2-8)22-23(15,19)20/h1-6H,7H2,(H,17,18)
INCHIAUX=UCCHGNJPTVQSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227334
SCANS=15851
52.030045	36.388786
57.013565	189.574127
62.015709	104.433678
63.023232	272.599915
80.947441	12.148156
81.013855	55.18996
82.021179	494.473572
83.028954	4149.654297
83.041992	36.375782
89.025436	259.339478
89.728195	23.876011
90.027901	12.497087
97.031456	46.043808
98.038254	86.166679
99.022781	133.160049
106.028915	127.64576
108.024887	67.060944
109.032143	6231.940918
109.041283	147.50798
109.049187	38.58036
110.051079	92.466942
110.704681	20.702541
111.033363	13.662195
120.292984	29.864864
127.042313	581.736328
128.049194	69.154724
133.102203	13.029122
135.045959	159.976913
137.027283	1798.376099
137.944199	11.056315
148.057587	86.36454
154.029846	1529.086304
155.037262	1169.392456
160.054489	111.242462
163.043488	454.878998
172.040787	86.692169
172.057144	56.402992
187.04454	79.399033
188.050598	111.800423
190.028641	60.821262
191.037872	3849.31958
191.043793	34.649979
192.033188	55.401684
205.053787	289.343658
217.053329	319.863068
233.04921	283.297302
244.038605	20.383972
245.047546	585.974121
273.755432	28.194994
273.99826	5152.274902
274.015259	21.904877
274.991821	88.714874
300.002228	39.848606
300.013611	2300.353027
301.017914	64.178841
301.030701	25.382479
302.007721	119.353157
328.008392	253.651047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227335
PEPMASS=443.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227335
SCANS=15852
38.96286	23.386864
43.017002	28.392096
46.06448	66.5923
55.053688	26.009775
69.068352	34.453991
79.05381	50.691212
95.086784	107.359657
183.100784	31.910671
189.015884	30.493254
275.111176	109.926735
313.102203	30.639368
331.11322	127.924911
333.125366	23.349247
425.233459	68.926643
443.240753	245.523712
443.279541	43.214558
443.290741	88.101395
443.299896	241.947876
443.3349	3779.761719
443.376892	72.708076
444.233154	31.829189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227336
PEPMASS=403.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227336
SCANS=15853
37.538521	11.0
43.018661	249.0
44.057045	88.0
45.690907	11.0
55.055515	109.0
57.070435	176.0
57.832973	32.0
69.039078	98.0
71.085541	312.0
79.054749	72.0
81.068535	90.0
91.053703	139.0
107.084885	255.0
121.027435	249.0
123.081032	162.0
125.096512	283.0
149.023331	868.670593
375.243774	51.0
403.235474	100.0
403.317474	65.0
404.283234	45.0
404.327454	110.0
405.351318	94.0
771.325928	11.0
966.069946	11.0
978.450134	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227337
PEPMASS=417.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tacalcitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O
INCHI=InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3
INCHIAUX=BJYLYJCXYAMOFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227337
SCANS=15854
33.598434	11.0
111.078468	63.0
116.052513	123.0
117.524078	11.0
123.079292	86.0
148.113831	103.0
169.951462	11.0
173.117188	50.0
212.369278	11.0
213.506042	20.0
220.856918	11.0
346.154663	88.0
361.307465	120.0
412.149689	11.0
416.33725	94.0
418.329742	122.0
419.277924	114.0
643.816101	11.0
934.983948	11.0
965.62085	11.0
1267.66748	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227338
PEPMASS=472.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=JPH203 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(COc2c(Cl)cc(CC(N)C(=O)O)cc2Cl)c2oc(-c3ccccc3)nc2c1
INCHI=InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)
INCHIAUX=XNRZJPQTMQZBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227338
SCANS=15855
66.045509	81.749321
92.049004	210.533203
93.05719	2063.201172
105.032936	57.879005
121.052666	370.838501
146.047577	119.594475
223.085709	1411.57605
224.09404	11643.404297
333.062592	107.449188
363.091217	344.523529
472.092316	120.39785
474.073181	159.422836
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227339
PEPMASS=432.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1
INCHI=InChI=1S/C19H14FN3O4S2/c1-28-19-21-17(23-10-9-13-5-2-3-8-16(13)23)12-18(22-19)26-14-6-4-7-15(11-14)27-29(20,24)25/h2-12H,1H3
INCHIAUX=JRGCRGOFQOCUTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227339
SCANS=15856
53.039181	398.597992
63.024143	430.198486
65.038322	2251.012939
68.012962	120.55204
74.005737	80.544518
77.038597	154.835068
79.053024	99.156769
80.051514	146.02121
81.033409	206.181381
91.040787	46.626293
91.053978	200.977554
92.025627	2047.606323
92.944855	28.992636
97.01062	803.513062
104.050148	161.260574
107.048775	456.836151
108.044365	611.33551
110.036613	1099.990356
112.033424	287.863495
114.001091	167.538208
115.055313	238.306183
116.049446	181.859497
117.057037	1990.53125
119.038124	96.761436
120.044075	404.676819
122.006905	313.416748
126.039276	115.140839
130.065033	215.5159
133.039902	261.512238
133.052704	121.940964
137.028198	360.475464
140.049881	1633.993286
142.050018	63.118629
144.044067	600.013733
150.002701	262.747986
154.057999	67.201691
155.060196	149.984894
160.019623	277.199585
160.039536	77.708977
161.035614	459.218933
161.049622	102.164742
165.011612	307.543976
165.024475	1756.811157
167.059845	2384.348389
168.045303	422.614288
171.05574	167.581024
175.049332	17.23897
180.080582	183.731461
185.070312	285.783691
189.013092	93.395523
193.007355	234.163986
193.062866	196.51326
193.090515	299.886597
195.054672	271.359863
201.024933	132.246964
203.044785	84.282547
207.090622	390.207489
209.059631	379.967712
210.067459	871.54834
211.051285	86.344559
219.093857	360.279602
224.08493	176.312607
225.091934	355.200317
226.045319	167.816376
227.028641	202.881958
233.037903	704.946289
235.087982	330.091675
240.05957	279.837128
241.044403	228.683441
243.047867	598.63562
246.10463	175.155624
247.08638	209.857895
247.98497	511.869843
256.055817	124.902504
257.05954	411.722839
266.076538	142.777023
274.098145	2730.378174
275.080597	167.296265
288.111786	529.384521
290.073639	153.349899
292.089874	134.588882
295.074829	280.021118
301.085968	337.135681
302.092255	7549.955566
306.069977	2286.352051
315.100494	209.9086
316.107178	1146.422607
320.086029	87.761978
321.078766	119.395058
321.092804	2364.970703
334.064911	5692.447754
347.857605	39.746738
348.080322	959.190918
349.087891	38965.015625
349.110016	383.743591
349.24411	40.358475
350.066437	90.627373
350.985565	24.805815
351.100647	240.539948
351.190308	45.970055
430.086548	71.482628
432.04834	27458.806641
432.072296	237.56665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227340
PEPMASS=398.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H24NO7P/c20-15-3-7-17(8-4-15)25-12-16(21)11-19-10-9-14-1-5-18(6-2-14)26-13-27(22,23)24/h1-8,16,19-21H,9-13H2,(H2,22,23,24)
INCHIAUX=KIUBHBBIKJOLIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227340
SCANS=15857
64.980988	96.889275
70.063805	97.809593
77.038277	602.289795
79.053741	315.5979
91.054672	367.769684
93.070007	422.621033
93.077614	81.659233
95.048294	156.165558
103.054123	2688.840332
103.061111	131.612167
105.043129	78.535652
105.07003	4079.102051
106.076851	167.922333
107.050972	57.294964
115.056351	106.204369
120.056923	548.776428
121.064857	7052.053223
121.07972	28.781197
123.04554	56.525452
131.060852	412.272034
133.064896	4240.784668
133.079041	59.395092
145.066284	96.359848
162.088593	70.104736
167.025024	95.135513
197.030487	174.454941
197.036346	859.960632
215.047012	6379.56543
244.072281	516.662476
270.089417	196.199768
272.098602	86.576309
288.099365	263.914581
380.127563	210.419952
398.122772	66.939438
398.136169	740.294373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227341
PEPMASS=420.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160911 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H24NO7P/c20-15-3-7-17(8-4-15)25-12-16(21)11-19-10-9-14-1-5-18(6-2-14)26-13-27(22,23)24/h1-8,16,19-21H,9-13H2,(H2,22,23,24)
INCHIAUX=KIUBHBBIKJOLIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227341
SCANS=15858
292.073334	80.283882
402.105621	15.479667
420.117279	383.787781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227342
PEPMASS=421.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227342
SCANS=15859
41.038769	77.281342
43.054634	260.141754
57.069706	279.139862
133.050125	128.389877
147.065887	151.626984
241.08493	101.338943
267.091553	57.439537
268.098511	1346.141235
269.095398	38.153168
295.105408	29.79977
295.110321	340.5065
311.166229	36.385746
335.144531	117.985237
336.147034	130.286163
338.175385	560.784241
350.167877	84.972229
351.17276	3345.516113
352.173431	101.596817
363.17572	93.087646
365.185577	388.775116
367.188873	55.292484
405.22171	126.35585
406.228058	413.113403
420.872192	17.616678
421.191132	73.663521
421.250488	24265.652344
421.272705	132.263412
421.338318	46.037907
422.470886	21.622025
422.519318	13.009677
422.635437	21.500414
422.964691	23.53223
423.026306	14.185068
423.249695	268.580658
424.464935	18.944056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227343
PEPMASS=419.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160892 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCN1C(=O)c2c3nc(-c4ccccc4)[nH]c3ccc2C(C)(C)C1=O
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INCHIAUX=YLBMXAVGXLBUCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227343
SCANS=15860
74.097061	70.403862
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219.089722	13.933756
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274.132812	97.704109
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288.110199	90.402634
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290.128784	4492.416504
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300.110199	45.237621
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318.124054	5147.17334
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318.145081	46.365822
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331.104889	13.977169
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331.131439	13268.114258
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333.007446	10.380811
336.130646	82.999313
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346.11734	61.065937
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346.141937	69.101059
346.155212	25277.808594
346.177277	83.006187
347.146332	155.10495
347.180023	92.260147
347.36203	13.996596
347.552673	20.055437
347.777161	11.698736
347.967255	18.198729
348.286652	12.495373
349.212677	10.22493
404.222595	191.264282
419.243988	4035.671875
419.268738	100.858681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227344
PEPMASS=275.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nortetrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(C2=CCCCC2)c2c(ccc(Cl)c2)N1
INCHI=InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)
INCHIAUX=FDRMSENAXZDFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227344
SCANS=15861
65.038055	132.509399
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183.091934	674.619141
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190.040176	185.568939
192.016876	32.718788
192.045471	115.563263
193.015182	311.630524
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197.071274	191.821564
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199.086426	522.062256
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206.057449	102.556557
211.086105	2748.169922
211.122833	703.177612
216.0569	59.768604
217.048721	73.326424
218.063705	29.546242
218.073288	2042.159912
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221.048294	986.7547
222.115295	113.493668
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233.045837	201.870544
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240.884186	39.921703
241.20816	14.649691
247.06163	1307.625
247.100586	498.923248
258.062744	30.501831
275.094849	8463.067383
275.112732	26.301826
276.287323	21.79501
277.091644	427.140503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227345
PEPMASS=494.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
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INCHIAUX=UURAUHCOJAIIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227345
SCANS=15862
39.023621	84.2883
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203.143753	870.402466
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303.233185	505.798553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227346
PEPMASS=568.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofosbuvir impurity K [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
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INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227346
SCANS=15863
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227347
PEPMASS=546.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofosbuvir impurity K [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
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INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227347
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348.071106	43.742004
392.064148	585.821899
394.059265	179.319412
434.109222	199.015503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227348
PEPMASS=491.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227348
SCANS=15865
38.963612	243.0
153.129822	108.0
655.346863	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227349
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227349
SCANS=15866
228.079575	22.920387
248.137466	60.598412
250.058578	13.315139
321.132202	140.380432
475.202911	63.472675
475.208618	139.150696
476.199646	26.238998
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227350
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227350
SCANS=15867
41.03899	61.020855
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55.054344	420.338074
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80.050407	85.190262
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83.04837	110.738823
84.044304	45.233578
84.080605	1196.670898
86.022804	119.840675
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94.06456	270.456635
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101.034988	151.148682
103.053902	233.198608
104.049553	454.377197
111.091125	59.137203
112.076279	178.052048
116.049767	3002.304932
117.058136	398.737854
118.064369	948.935791
125.070244	124.68251
126.104912	24.133472
127.086319	1266.343384
128.0495	257.878784
130.06546	435.693146
131.059097	83.68264
134.059601	55.0061
140.071823	64.030151
141.101547	95.991142
143.061676	337.149445
145.075714	6831.631836
145.085083	208.414581
146.059433	178.706329
146.07373	157.397003
155.06073	418.664551
157.076065	3473.783691
157.086411	103.92556
157.091934	91.507484
161.069626	100.244431
168.042999	77.704178
170.072525	401.387695
171.054672	236.537048
172.078552	38.436768
172.087204	2373.058838
173.070999	3764.792725
174.064301	21.338938
181.13652	75.566742
182.093231	71.47554
188.081863	7176.585938
188.098282	146.89183
200.027756	67.097527
200.068863	108.05822
200.08168	33135.785156
200.103134	74.151382
200.843765	19.723442
200.911514	31.449669
200.979218	19.616871
201.050293	24.414204
201.065887	73.793114
201.097458	78.04158
201.369415	14.040671
228.076843	37639.027344
228.094666	221.794128
228.116043	25.260752
228.711227	52.364101
229.010757	10.740779
229.066284	109.376991
229.221558	46.97723
229.282608	22.19684
229.506989	21.865515
229.666443	13.179777
230.555115	21.981073
238.153946	320.801758
238.161774	36.543461
248.131958	44.30661
299.149963	998.667053
453.227264	69.447151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227351
PEPMASS=482.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227351
SCANS=15868
39.02264	102.30748
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56.048988	181.124542
57.012749	39.757153
67.053619	196.160126
68.048683	57.935349
68.994965	94.141167
69.069824	473.755005
70.065178	68.12001
82.065193	613.372437
83.028793	197.758957
83.082375	13.776676
103.053947	50.398201
106.042313	102.180603
109.04483	2285.77832
115.054543	179.220428
117.070557	69.40287
125.069473	60.010262
128.06102	89.396881
143.084717	102.597092
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167.073898	77.747749
172.11084	71.481659
175.013138	45.530487
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175.036346	32675.310547
175.050491	340.36908
176.572403	10.747721
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176.953156	21.056217
177.031525	13.17992
180.079376	203.072891
182.096542	589.390503
189.050293	60.673485
190.045532	113.399414
190.059494	93.546364
201.051361	168.359833
202.046478	130.598007
204.062683	733.036499
208.075836	1108.90686
208.08551	11.855047
216.064117	60.4809
223.089127	90.375305
225.101624	899.594849
229.08345	377.153351
256.094177	554.588196
258.110138	48000.691406
258.128876	286.583008
258.163391	11.065054
258.908173	11.347614
258.943451	24.96229
259.084015	45.891911
259.215271	43.444977
259.276398	33.521591
259.47641	11.527686
259.52771	22.130018
259.649719	18.92123
259.737244	24.193348
259.798859	20.98349
259.946808	24.614464
260.109222	40.472393
260.253296	12.22074
263.118774	94.935097
291.150055	388.378723
301.115936	370.665344
301.125397	59.17318
482.204651	8927.02832
482.208069	28.662504
482.225281	100.687912
482.289795	29.02169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227352
PEPMASS=603.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
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INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227352
SCANS=15869
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230.089447	24.660933
236.040451	47.916595
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246.052643	3251.298584
247.065247	29.384367
254.058167	1258.745728
256.082642	345.464142
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257.089752	25.235384
263.092377	35.143929
272.067993	7924.672363
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320.083801	24.714216
402.165863	66.858055
403.169617	55.401104
430.095032	33.490467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227353
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XNRZJPQTMQZBCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227353
SCANS=15870
92.049713	306.700867
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472.08197	497.829407
474.082306	224.115829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227354
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1nc(Oc2cccc(OS(=O)(=O)F)c2)cc(-n2ccc3ccccc32)n1
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INCHIAUX=JRGCRGOFQOCUTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227354
SCANS=15871
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432.029755	282.901489
432.048096	19305.0
432.062653	192.0
434.043854	688.245361
434.069458	201.043015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227355
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160911 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)COc1ccc(CCNCC(O)COc2ccc(O)cc2)cc1
INCHI=InChI=1S/C18H24NO7P/c20-15-3-7-17(8-4-15)25-12-16(21)11-19-10-9-14-1-5-18(6-2-14)26-13-27(22,23)24/h1-8,16,19-21H,9-13H2,(H2,22,23,24)
INCHIAUX=KIUBHBBIKJOLIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227355
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115.053566	35.298904
120.05677	558.249329
121.064774	6816.50293
121.0756	39.638992
123.044464	57.898041
131.060364	343.111053
133.064621	3744.270752
133.071594	121.622078
133.096405	27.692511
149.059296	149.739212
167.02565	180.641144
171.017334	66.432098
197.035614	804.763977
215.046707	6205.312012
215.062714	36.990841
216.288452	29.257908
244.074127	518.291138
270.085205	86.734505
288.097809	253.831543
288.10434	111.800743
380.122192	59.088657
398.132935	199.45874
398.14389	146.800613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227357
PEPMASS=421.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227357
SCANS=15874
39.022583	69.76181
43.055119	209.83313
71.085655	118.942924
147.066437	499.075287
172.061295	101.873802
174.077286	83.238869
241.086014	90.308708
268.098907	1246.880737
268.11499	41.030758
295.109955	334.673767
311.166412	213.568192
335.140839	71.386803
336.151794	130.601089
338.177673	638.961365
338.644867	14.035498
351.173676	3566.099609
363.170624	211.206085
365.178986	110.811691
366.192871	80.991837
405.219604	293.257965
406.226562	466.571289
421.021088	12.430365
421.151642	68.628525
421.251007	28282.462891
421.279633	105.268265
421.432037	36.461693
422.677521	19.888136
422.99411	24.379332
425.312408	11.226117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227358
PEPMASS=275.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nortetrazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(C2=CCCCC2)c2c(ccc(Cl)c2)N1
INCHI=InChI=1S/C15H15ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h4,6-8H,1-3,5,9H2,(H,18,19)
INCHIAUX=FDRMSENAXZDFTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227358
SCANS=15875
65.038368	235.30751
67.054352	480.352875
77.038902	207.706375
79.053886	434.758545
81.069382	45.64426
82.06472	66.288483
95.084564	104.569473
103.04303	140.256958
115.055252	66.857216
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128.060623	60.148457
129.056931	104.427025
130.065125	305.89093
140.025681	605.962341
143.07515	174.244125
154.065643	465.57428
156.080261	454.377075
157.076218	164.406708
158.046005	193.12825
164.025665	430.070221
165.021667	647.636292
165.029633	150.210022
167.071976	346.835388
168.02095	76.322945
168.079544	441.179047
170.059235	86.597496
177.034653	112.041588
178.051468	21.427803
180.080978	294.226837
182.079895	143.598923
182.097	921.090393
183.0784	57.16404
183.091568	1364.756836
183.104599	999.282959
184.099976	228.837555
185.072266	332.003448
190.041946	177.411835
193.04982	182.190231
194.095154	76.236603
195.104141	138.315033
197.072922	40.367508
199.087082	380.200409
204.04863	114.584839
211.086182	2821.806152
211.122772	654.92865
218.074371	827.524719
219.068054	526.862244
221.047882	458.276276
230.038223	53.081192
230.071426	339.991211
233.047714	140.883957
239.117584	3094.013916
247.063553	726.102112
247.101685	637.861816
273.076874	84.032433
275.094147	6477.782227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227359
PEPMASS=494.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tiamulin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3
INCHIAUX=UURAUHCOJAIIRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227359
SCANS=15876
41.038975	217.123489
43.018154	936.756653
44.050446	65.496979
44.979614	358.045532
45.033768	296.395813
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53.038315	62.727451
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55.06007	84.063393
57.033318	229.298141
57.06992	390.267242
67.0541	849.996582
69.034004	260.147308
69.070198	1325.774048
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72.081284	108.537163
73.010429	6150.584473
74.06958	53.372723
74.096451	4408.739746
75.006958	115.836136
77.038536	167.233353
79.054245	1172.152588
81.069733	5525.339844
81.080124	110.707199
83.048904	347.99704
83.08506	553.814026
91.02063	486.397827
91.054131	647.847656
93.069489	2101.205078
95.049286	289.27533
95.085411	3333.387695
97.065132	388.078064
97.101715	360.112396
99.043747	540.229797
100.112045	1736.030396
101.005157	747.831299
105.069839	1713.061646
107.049133	128.100464
107.085464	3102.06543
109.065376	1130.177734
109.101639	2222.797363
111.080719	285.109528
113.059692	90.749573
117.069374	345.91156
119.00515	87.825287
119.015831	27127.085938
119.028084	259.839264
119.084854	2807.571045
121.011063	534.299866
121.06469	359.059753
121.069511	89.270279
121.100929	3008.000244
123.080154	985.114502
123.11628	704.772095
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135.079422	642.394409
135.116699	1360.589844
137.096588	411.523468
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167.087906	63.692005
169.101044	354.332428
171.117294	714.680542
173.093445	151.775925
173.132492	1111.101807
175.11145	1001.328369
175.148026	907.551208
177.127899	1131.318115
183.117676	294.837311
185.133179	242.197098
187.112427	257.428223
187.14772	562.303223
189.126526	339.702454
189.130768	130.813309
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192.105026	27263.341797
192.121399	195.672791
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201.126114	215.966949
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203.142822	505.31015
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207.172256	77.980484
211.147202	559.190002
213.164291	160.549728
215.144272	214.448044
215.17952	403.125854
217.158569	311.961426
219.174774	95.555168
221.153198	689.347473
223.164871	98.979538
223.171875	140.539352
225.165131	198.836456
227.180984	469.572906
229.158035	147.384079
229.164215	112.248428
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233.154022	242.581024
233.189774	55.141098
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240.181274	75.438324
241.19603	112.749252
243.170944	96.547928
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245.190094	826.065002
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257.189819	69.410202
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259.208679	53.570007
260.209351	79.935707
267.210632	1152.065308
267.222168	82.10778
285.221619	1032.492188
303.23114	395.631042
494.332977	118.923851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227360
PEPMASS=568.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofosbuvir impurity K [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227360
SCANS=15877
56.569447	11.0
90.929893	11.0
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129.073608	11.0
153.91983	11.0
226.334351	11.0
236.125778	20.0
245.053848	59.0
310.086487	45.0
325.018494	172.0
326.417297	41.0
349.733002	23.0
368.057098	46.0
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406.65979	11.0
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420.117645	172.0
420.144989	11.0
490.099976	763.0
505.000824	11.0
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532.143555	490.022095
532.161377	99.293755
539.269653	11.0
642.289001	11.0
773.467712	11.0
807.350952	11.0
864.393433	11.0
1068.04126	11.0
1082.85437	11.0
1092.135742	11.0
1107.950562	11.0
1278.960205	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227361
PEPMASS=546.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sofosbuvir impurity K [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29ClN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=SFPFZQKYPOWCSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227361
SCANS=15878
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269.035126	71.465897
272.023315	44.815117
288.100952	27.197035
303.016602	69.178024
346.059906	942.440002
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347.051819	71.125519
356.095428	43.627586
392.065216	382.247833
394.061401	191.148453
434.117004	43.976921
490.098053	41.439011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227363
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
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INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227363
SCANS=15880
55.054043	116.989906
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91.055328	23.605806
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104.066147	55.616035
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153.043732	50.90023
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168.041107	104.058739
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172.098099	186.145462
173.070389	1915.973755
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188.081284	3667.404541
188.092468	113.834373
200.081726	20124.855469
200.091995	31.980471
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228.076721	23859.53125
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230.360657	37.413677
238.156479	229.388535
299.149902	1079.168579
453.220459	173.401596
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227364
PEPMASS=475.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Freselestat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)C)o1
INCHI=InChI=1S/C23H28N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17H,12,24H2,1-5H3,(H,26,30)
INCHIAUX=YSIHYROEMJSOAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227364
SCANS=15881
210.06044	83.319931
228.080002	10.012428
250.057755	152.74472
321.129395	159.346573
321.136353	103.746262
349.126007	125.02047
475.199554	32.955841
475.206787	508.286285
476.191193	69.050713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227365
PEPMASS=482.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Afacifenacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2cc(OC(F)(F)F)ccc2)CC1
INCHI=InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
INCHIAUX=IJUMFEAYOMCXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227365
SCANS=15882
28.433254	35.539066
38.577854	57.954357
39.023563	24.576439
41.038109	121.040718
42.034401	72.344177
44.049488	462.044495
44.055954	70.076714
55.054382	758.678345
55.059227	11.050423
56.051151	59.796925
67.054558	53.233608
68.049507	119.348564
68.995644	101.116226
69.055618	22.658661
69.069809	453.866852
69.077545	17.018953
70.065559	162.597656
82.065125	443.235535
83.029037	172.408005
83.079727	31.548447
89.038681	51.859764
89.616707	28.05582
92.059624	15.876498
101.233437	14.117446
109.045074	1826.101196
109.054733	62.994934
115.052864	47.480186
117.06842	131.504181
120.560257	19.102842
123.062027	29.739702
127.038406	13.278572
132.044861	23.462061
135.060883	64.912949
144.088684	37.07143
147.055115	205.529678
149.662872	27.77532
155.086548	44.406143
165.068832	322.881134
172.114014	65.735962
174.955292	14.083489
175.023788	94.697533
175.03653	26672.439453
175.045959	82.930305
175.053116	76.720093
175.286835	10.356105
175.400452	10.752305
175.422501	22.262575
175.86232	32.077469
176.005722	11.690972
176.048706	16.894302
176.097961	13.058529
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176.51384	12.332801
177.510483	15.924674
180.082001	128.618591
181.080322	14.419827
182.097153	829.819519
190.050964	130.678116
190.065414	28.119656
201.051575	119.514915
204.061188	177.579849
204.063705	389.426086
207.091476	52.489891
208.075348	958.425842
223.085342	30.030483
225.101913	728.690247
229.084015	218.201065
230.078308	46.917946
237.1035	24.853521
251.118835	14.965786
256.08728	38.424629
256.094971	375.226074
258.002991	24.210724
258.059631	26.373732
258.092438	129.690292
258.110046	37855.375
258.130005	211.768677
258.262909	20.454844
258.448822	15.327929
258.577759	31.432245
258.587646	52.587051
259.019135	17.59647
259.103271	98.551445
259.203644	17.155529
259.271973	17.693403
259.544189	16.241701
259.558441	31.594704
259.630219	10.677241
259.736542	19.015356
260.106232	52.958214
260.22876	15.039574
261.135651	12.703083
263.120209	72.404709
291.150269	596.682312
301.11673	286.581909
303.90683	14.017677
482.108093	31.624855
482.20459	7378.381348
482.268066	32.433651
483.188232	32.007675
483.858459	13.999802
484.92276	11.404533
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227366
PEPMASS=603.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227366
SCANS=15883
32.081493	30.705101
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45.033245	58.946602
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51.025673	53.977699
51.929989	36.725052
55.016506	44.433922
57.069942	306.765228
67.017914	679.946838
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73.027679	152.300735
76.0187	31.672428
77.038284	94.406769
85.101547	564.989685
90.055992	234.505432
95.048439	315.541077
97.359383	18.374733
98.059731	668.46875
103.054085	211.002457
106.004623	164.658691
106.010338	61.487736
106.04644	44.404343
120.054672	95.171928
120.079277	292.277832
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124.016113	375.179962
130.04039	165.527191
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131.060287	35.342403
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141.008453	22.924105
145.039917	46.948723
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147.066345	3112.932373
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152.011871	22.412687
156.07756	60.962433
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160.015228	76.73365
160.050308	93.904907
161.044479	209.483978
165.009338	349.775818
172.064194	203.405502
173.063553	18.047531
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173.081421	461.944183
174.032059	170.81546
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175.016632	105.795959
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178.027451	212.069366
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183.012482	40.940529
183.019806	896.483093
184.409943	38.136993
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186.077682	82.448067
188.055527	23.286264
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202.08461	106.863792
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224.033203	56.706573
225.048737	43.329277
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228.085907	75.868858
229.025284	1534.212769
229.071747	7802.686035
229.083984	106.162544
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230.023087	29.169643
230.048965	34.211067
230.065231	187.869217
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242.053665	93.300957
246.052689	3593.851074
246.067184	35.025444
246.070389	24.045671
247.049957	24.445358
248.065369	33.550823
254.058029	1464.784302
254.074387	21.674078
256.082275	485.742554
270.051331	48.78846
272.068146	9174.420898
272.086792	87.317513
273.059021	88.348907
273.076477	20.751432
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274.092834	2814.180176
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282.049438	81.010742
300.062775	791.817017
318.073456	2711.169678
318.096191	22.801918
330.145935	102.492043
402.166656	167.31723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227367
PEPMASS=387.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLONITAZENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
INCHIAUX=GPZLDQAEBHTMPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227367
SCANS=15884
42.03418	198.924881
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57.054348	39.983154
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70.06543	412.380676
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74.096489	223.546814
86.096466	2685.531982
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100.123901	124.456657
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103.054848	367.905975
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125.015373	15119.111328
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127.012138	1584.137085
130.052734	267.848358
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136.086288	22.798523
139.030701	677.719055
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159.091843	40.732506
165.08989	217.129074
202.153427	125.046417
253.055481	70.067917
264.078857	78.87722
267.070068	70.833626
268.076141	2568.347656
268.088623	53.985043
270.073547	486.203247
279.103149	67.843674
284.069733	233.665451
286.038666	61.556484
286.07019	103.179344
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299.047485	67.583611
314.069519	1562.716309
315.080231	103.597122
316.06308	85.884125
341.166534	248.002625
359.126892	56.280903
367.249573	89.328247
387.141479	82.141533
387.158844	13600.703125
388.687927	11.001684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227368
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fomocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
INCHI=InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2
INCHIAUX=CVHGCWVMTZWGAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227368
SCANS=15885
27.068661	11.0
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1261.794556	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227369
PEPMASS=336.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULOTROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
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INCHIAUX=XTNWJMVJVSGKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227369
SCANS=15886
55.017647	37.98177
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77.038872	3311.215332
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91.05426	1788.609009
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93.069901	2086.111572
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101.950279	1097.544189
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120.056633	623.480164
121.064789	12449.494141
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131.048813	61.180454
131.06012	766.562012
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132.079269	55.647701
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133.064896	5002.128418
161.061661	147.304688
179.025391	28.083931
179.070206	7700.821777
179.083374	70.25415
179.966049	351.847382
197.974792	78.932442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227370
PEPMASS=358.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULOTROBAN [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
INCHI=InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)
INCHIAUX=XTNWJMVJVSGKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227370
SCANS=15887
101.062294	10.625834
123.07946	31.946852
358.072906	138.552826
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227371
PEPMASS=352.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxolan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2
INCHIAUX=DXSUDONPFZKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227371
SCANS=15888
70.066711	291.647858
98.096741	13361.522461
142.122879	6175.813477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227372
PEPMASS=325.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1
INCHI=InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2
INCHIAUX=PICCEPOEDPVTBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227372
SCANS=15889
57.033928	137.413498
65.039536	107.304558
66.04612	786.181213
67.041679	940.504639
77.03698	38.88385
79.054359	70.705048
80.049538	102.338295
81.059952	144.646545
89.038803	1149.127808
90.032265	57.173798
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93.056984	2009.788208
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106.06501	439.103027
107.049141	362.171356
108.044601	288.063354
116.049301	7614.437012
116.057762	154.79776
117.058144	47.058426
118.06501	194.973007
120.04361	227.736633
121.052368	3342.713867
121.06675	30.512409
130.064835	241.458298
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135.068344	708.446472
146.060287	326.611267
165.078201	195.563614
180.080215	218.712616
208.069305	49.829971
235.084732	173.989426
237.101868	2911.160889
251.080109	53.413937
251.118286	438.247498
263.116119	165.966034
281.126129	43.413826
325.122223	40.161964
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227374
PEPMASS=477.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10440535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C25H27F3N2O4/c1-15(31)34-23-19(16-8-10-18(33-2)11-9-16)13-20-21(25(26,27)28)6-3-7-22(20)30(24(23)32)14-17-5-4-12-29-17/h3,6-11,17,19,23,29H,4-5,12-14H2,1-2H3
INCHIAUX=LMMFNPFUDYQJEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227374
SCANS=15891
42.034531	633.975586
43.018139	671.912109
53.039059	57.150108
55.054359	1727.974854
55.89954	33.865547
56.049629	9536.913086
56.058983	136.250961
57.046753	77.880943
57.069633	237.040497
58.065826	1053.700439
58.072689	64.072395
58.371941	31.604437
65.039062	286.842102
67.054565	1563.903809
70.065033	384.043823
72.043991	184.436691
77.03804	83.897491
80.050018	41.628727
82.065529	1047.599609
83.989693	104.084373
84.036728	73.236519
84.043671	25.016653
84.054642	51.969009
84.060326	92.298714
84.064812	26.23592
84.071243	51.659836
84.080971	87407.476562
84.091591	927.296448
84.346741	72.53109
84.352585	30.603085
84.556068	27.325159
84.562035	28.377253
84.566574	28.687853
84.686546	65.60009
84.775589	26.583233
84.788719	37.792725
84.828209	37.359348
84.834892	26.901066
85.066345	35.995922
85.078239	188.0513
85.894714	26.016056
91.054207	205.076569
93.068657	77.798523
96.080574	50.53059
98.059692	36.19371
98.09758	86.961082
101.023987	41.20956
109.064583	265.21759
110.067871	91.166351
110.095398	132.164719
112.075943	97.857079
112.111923	11315.726562
117.06987	63.648918
121.064667	7693.396484
121.076401	83.051544
121.081802	47.020279
126.091179	7995.978516
126.104057	84.899002
126.114204	37.552715
133.064697	232.701111
134.071579	61.881718
135.080612	144.740036
137.058792	297.782471
142.086914	92.682922
147.082397	187.868484
149.058792	53.950874
161.058899	100.254005
174.052017	673.40094
186.053253	427.435028
198.048874	37.459866
200.067856	90.466591
202.0495	45.952564
212.068573	66.719116
240.095932	40.668018
244.055695	50.480881
281.127197	46.871037
283.108002	109.895058
292.095642	653.965759
304.096771	122.572716
305.090637	43.683701
305.101898	242.794769
306.108704	907.803833
306.121704	32.132259
307.121277	121.231094
320.118866	27.238266
320.127228	124.149017
324.118683	105.341507
334.105621	689.880127
346.105743	79.472893
346.137421	57.087212
352.115143	4012.105713
352.134674	112.489334
369.175446	63.020042
372.158722	114.18647
373.157379	26.020075
375.168396	26.772814
389.184387	467.19046
390.167358	107.410675
390.173645	86.855087
399.167908	68.190971
406.160248	572.688538
417.17807	1735.993652
418.163422	694.859314
431.194153	123.937706
434.962555	52.392128
435.141174	40.082684
435.158936	56.593685
435.189178	27783.912109
435.213165	225.247742
436.630707	38.43961
436.738678	29.323631
459.187744	284.103699
460.173096	61.989876
460.19574	110.796227
461.17276	44.787598
477.199463	14744.6875
477.224091	162.001053
477.598541	34.087906
478.237915	253.233139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227375
PEPMASS=577.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bc-3205 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3
INCHIAUX=AFYOQRIZFPJUAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227375
SCANS=15892
43.018345	277.417145
55.017811	305.557678
55.054623	2374.949463
57.033661	244.99617
57.058075	70.209526
57.070438	363.925659
59.050259	84.154831
67.054367	820.74469
69.034531	86.301941
69.069794	1045.995483
69.07476	95.487358
71.049377	425.002625
71.085999	104.655319
72.081078	14091.151367
72.08741	165.618118
73.064835	157.835785
77.03933	166.944077
79.054893	1161.946899
81.069946	6356.219238
83.049599	601.40094
83.085861	698.270264
84.081009	3377.068359
85.064545	189.512939
91.054298	496.082336
93.070107	2173.170166
95.049599	165.544662
95.085487	3370.21875
95.093742	104.429848
97.064743	605.582336
97.101242	841.073608
99.044327	781.69281
105.069626	2038.974854
105.078293	86.545204
107.085663	3340.663574
107.094017	75.587486
109.064842	1246.914307
109.101112	2376.655518
111.080757	580.627563
113.059601	221.620773
116.052727	161.842819
117.069405	326.619263
119.085487	3491.85376
121.064262	616.019958
121.101219	3027.003418
123.080208	860.114929
123.117073	925.996094
125.096268	641.085571
129.069977	222.777161
131.08548	1045.966431
133.10083	3062.439209
134.112534	73.476479
135.08078	719.976746
135.116806	1651.241333
137.096436	792.010925
137.13269	371.969574
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139.112793	197.262955
141.091034	113.415497
142.075607	87.622803
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145.10141	1387.392944
145.110153	96.787071
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149.096054	1986.41626
149.131882	1141.075317
151.111298	265.751953
155.085098	369.313629
157.100342	955.524292
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159.04657	145.921585
159.08046	278.76297
159.117279	1437.679932
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171.117538	768.633789
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176.062836	78.554535
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185.132278	799.491821
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207.138412	94.515823
211.148056	608.016479
213.164627	315.876404
215.142975	552.127747
215.178101	444.599457
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217.158966	354.783264
219.173477	84.388229
221.153839	815.671265
223.170975	72.767632
225.162796	175.170456
227.179367	901.460144
229.157684	366.874756
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231.173615	172.939514
233.152206	380.016693
235.169586	234.238861
239.179153	183.754684
241.195801	240.609421
243.174469	163.041794
243.211349	114.582054
244.212738	110.247673
245.180206	86.678772
245.190308	1326.520752
247.168243	168.210419
247.206573	199.934784
257.189087	84.529297
257.226013	671.740601
259.205994	133.712769
267.211243	1562.720215
268.218079	77.103531
275.130341	104.558304
275.142029	25709.964844
275.156311	91.740646
276.16394	77.966415
277.138947	1331.611694
285.221191	2001.696167
303.23172	809.343872
559.354919	104.116585
577.366333	279.115723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227376
PEPMASS=599.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bc-3205 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3
INCHIAUX=AFYOQRIZFPJUAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227376
SCANS=15893
95.084686	34.594624
107.086739	20.028114
173.133835	38.067448
177.076355	19.53417
297.124176	803.263916
297.136383	60.064487
299.114319	25.724489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227377
PEPMASS=412.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227377
SCANS=15894
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335.108978	17.649666
412.156464	12.125813
412.162018	696.922913
412.184174	21.395016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227378
PEPMASS=390.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227378
SCANS=15895
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84.080673	85.006424
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192.081024	242.744202
218.082642	442.0802
219.091965	1325.654907
220.076889	129.8479
221.108185	69.083839
247.07016	33.405903
247.086365	18970.058594
247.102051	161.312363
248.583801	10.789804
249.084946	70.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227379
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL169458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1
INCHI=InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22)
INCHIAUX=HJBJGSGWHRZAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227379
SCANS=15896
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63.022018	101.093216
65.038162	269.580994
69.430496	28.990381
77.038765	2177.929932
79.054245	1976.015137
81.032608	57.407825
90.033791	7517.581543
90.041908	69.728554
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92.049477	726.350281
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101.03907	85.587479
103.054443	1303.557373
104.049553	177.013138
104.065201	32.544716
105.031174	22.804642
105.043007	78.984375
105.069794	6186.75293
105.083984	36.018757
106.064232	105.012566
106.164062	10.055311
107.085587	24.162251
115.054001	225.968521
116.049484	425.380219
116.063599	132.688309
116.071251	37.988281
117.044525	58.253391
118.028656	686.052246
120.043762	791.584473
120.08094	218.723694
121.065582	44.938286
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128.050537	267.440796
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130.030853	35.669525
130.065201	916.638306
131.058792	52.41534
131.073761	218.762161
131.084778	162.415771
132.044128	54.576706
133.047729	100.522591
133.101517	1520.672485
141.056381	73.011528
143.071671	94.723747
144.078857	259.303101
145.039291	296.51474
146.023865	13695.681641
146.038452	211.504425
146.593185	10.327626
147.020294	80.635841
147.246887	14.995657
148.074738	65.990227
148.111099	25.531538
151.113037	45.908894
156.083405	108.949768
158.097809	117.318871
163.05011	2023.101318
165.160706	15.818639
166.065994	124.488106
167.08139	101.023491
192.068329	79.252777
194.096664	116.721024
196.07756	67.983917
205.075836	50.510902
206.084137	47.79174
219.092941	89.649406
221.071045	1046.431763
221.10675	57.183224
222.088699	43.715305
224.104218	50.920883
233.068542	64.258202
234.078232	272.220856
234.083969	46.329952
234.115723	59.669186
239.081421	3733.548828
239.097473	33.89397
247.087189	102.174332
248.095398	273.21991
249.101791	3115.287109
249.137756	43.572895
250.097198	73.670639
250.14473	49.321239
251.082779	69.806625
253.13353	43.302929
260.125397	31.132198
262.108459	214.133118
267.112671	9378.913086
267.133331	71.183876
267.245026	27.905458
268.091309	43.603809
277.133575	1311.74231
279.111023	53.306538
295.14325	2549.474609
295.159088	150.614899
296.136139	40.469952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227380
PEPMASS=346.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1ccc(F)c(COc2ccc(OS(=O)(=O)F)cc2)n1
INCHI=InChI=1S/C13H9F2NO6S/c14-10-5-6-11(13(17)18)16-12(10)7-21-8-1-3-9(4-2-8)22-23(15,19)20/h1-6H,7H2,(H,17,18)
INCHIAUX=UCCHGNJPTVQSFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227380
SCANS=15897
56.965088	15.646128
57.013935	150.768005
62.013977	38.881363
63.02375	118.483292
71.028618	118.441132
79.017723	100.710976
81.013939	129.982941
82.021904	489.479797
83.029121	4018.782471
83.038879	109.262184
83.682381	12.518462
89.025436	180.038239
89.030952	60.243622
91.096794	11.626177
95.083839	47.06794
99.023941	179.32045
106.02906	29.980639
108.024338	24.558146
108.045555	22.764368
109.021782	38.967434
109.032242	6089.033691
109.038658	94.416771
110.034241	44.169571
126.036453	78.775566
127.042953	830.534912
127.055267	39.731693
135.047562	135.610199
137.027451	1598.104248
138.023605	27.07688
151.043198	20.446213
154.030151	1198.732178
155.031616	49.213066
155.037888	1334.021606
155.046509	82.363953
156.035797	63.549721
159.04747	28.032747
163.042679	312.754669
163.056396	44.660069
170.039932	41.233986
172.039902	253.213531
172.056747	41.221394
177.055176	57.271671
187.041565	51.859612
188.050079	83.196983
190.028412	169.357376
191.038345	3662.154297
191.052048	25.793631
192.211914	19.208021
205.0522	206.196365
215.036713	21.01034
215.042557	43.255848
216.04332	79.434113
217.055084	167.260086
233.043472	70.890823
233.051102	51.922428
245.048035	263.816833
273.998199	4560.335449
274.014404	15.174574
275.006226	37.207489
275.993408	183.199646
300.000061	29.46974
300.013397	2099.22583
300.028107	47.795231
300.04245	34.680664
328.003082	25.473009
328.009949	221.101669
346.02005	57.924549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227381
PEPMASS=284.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=reparixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1
INCHI=InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)
INCHIAUX=KQDRVXQXKZXMHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227381
SCANS=15898
39.022877	173.588089
41.03891	631.649292
43.054497	208.183075
57.069992	623.26947
77.038292	164.807175
79.054344	247.430298
91.053856	1674.915161
91.061378	32.062202
93.06987	228.859177
96.01075	82.610062
103.054398	285.067963
105.069923	2170.102295
115.054337	100.507202
117.070236	1393.184448
119.085373	5021.80127
119.093155	112.986122
119.099411	55.496403
119.861259	14.329827
133.101593	87.582993
144.078705	49.735611
161.132507	6751.695801
161.143112	62.630592
161.150635	17.446619
161.157196	19.204494
162.037109	16.045195
186.129501	53.829662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227382
PEPMASS=386.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227382
SCANS=15899
24.769577	11.0
39.935375	27.0
41.248184	113.0
44.052086	130.0
46.065414	366.0
55.604843	11.0
57.54929	128.0
58.065422	1275.0
58.113037	12.0
58.559284	25.0
58.991554	48.0
59.060333	144.0
61.266453	62.0
69.17247	70.0
70.684143	102.0
72.032097	11.0
72.082756	26.0
80.069214	141.0
96.077499	129.0
99.099808	31.0
100.111763	525.0
115.054848	128.0
117.068336	123.0
117.551453	22.0
119.049599	58.0
119.185013	11.0
131.047028	74.0
132.059418	106.0
134.07225	90.0
141.068161	78.0
141.869568	57.0
144.061096	95.0
146.109894	92.0
151.052841	91.0
152.061203	598.0
156.258591	11.0
161.157516	11.0
165.018539	146.0
165.070053	486.0
166.078674	187.0
167.085571	28441.296875
167.1763	28.0
167.210831	29.0
167.43837	25.0
167.479019	22.0
167.965164	32.0
168.009949	29.0
168.060837	11.0
168.072571	37.0
168.193222	32.0
168.211548	18.0
168.331345	35.0
168.461853	47.0
168.549866	34.0
168.962006	45.0
169.082474	28.0
169.143753	23.0
169.213211	25.0
169.399185	12.0
169.924942	11.0
170.502792	53.0
175.65593	92.0
219.16246	1955.748535
239.826981	11.0
282.915466	11.0
297.509766	121.0
378.322937	11.0
386.15918	72.0
386.246399	2577.664551
386.467865	11.0
387.839966	48.0
388.186462	98.0
388.263855	143.0
388.935699	14.0
466.330627	11.0
573.343872	11.0
586.247314	11.0
597.957092	11.0
640.79126	11.0
662.020081	11.0
763.165161	11.0
815.885803	11.0
1144.547607	12.0
1152.275879	11.0
1161.25	11.0
1236.968628	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227383
PEPMASS=469.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227383
SCANS=15900
41.038601	399.9617
51.023327	76.608688
53.03907	619.645752
55.054668	1239.713745
57.07016	4091.822998
65.038818	450.969208
67.042664	242.737244
68.04982	715.396301
69.070206	749.771545
71.595535	70.108017
77.039131	858.951538
78.033539	2457.03418
78.046043	106.268997
79.041641	7547.094727
79.054008	883.746216
80.049446	8995.911133
81.070053	489.311462
90.046753	325.551178
91.054253	10248.109375
91.062309	111.178978
92.04911	295.529968
93.06974	1279.478149
95.036186	1803.293945
95.085693	134.78775
96.056282	69.614494
104.061417	702.726868
105.044838	161.205505
105.057297	131.313385
105.069977	19662.244141
105.080132	215.598175
106.06501	1415.839111
107.049164	26835.691406
107.059761	250.375885
107.085472	3084.622314
115.055206	192.011154
116.061539	103.870758
117.069794	4940.614258
118.065071	476.372528
119.049744	781.03894
119.05941	121.52356
119.085526	24466.3125
119.098854	96.013786
121.064651	1835.296021
121.100365	263.960541
127.008415	114.567924
131.085953	746.603699
132.043106	348.703583
132.093506	24689.363281
133.052658	292.142334
134.06044	1071.185913
135.116409	171.986282
137.059677	2316.841064
141.069489	163.684143
141.994827	403.116974
144.011536	4098.258789
145.102402	558.964783
146.060196	302.094452
146.098511	68.347885
147.052551	113.163353
147.083527	133.318604
147.11731	114336.492188
147.13147	2030.452881
147.477325	105.637367
148.30426	71.28183
157.017456	96.483162
158.027496	217.231247
158.097656	77.544167
159.022034	190.742874
160.113922	86.703896
162.127869	2824.891357
164.073654	68.07016
165.042175	118.015121
165.054886	91030.898438
165.063263	78.370476
165.070648	901.773438
169.007111	664.458679
169.066147	83.491432
169.076355	156.384003
169.101974	108.785362
170.097946	173.701462
171.023209	1157.399292
177.072189	101.263298
179.086304	786.61377
180.06604	214.697906
185.083237	142.222412
186.091522	1265.476685
192.065353	4860.70752
195.08046	429.605713
196.077911	202.174652
197.071884	229.573425
197.096298	1385.955811
198.089157	165.333603
203.07045	444.319214
209.096634	540.905151
210.092941	94.158722
211.089783	111.489128
224.107239	1450.897827
225.101822	381.028046
226.158722	1087.099243
244.097046	379.711121
244.10437	95.241539
247.05542	280.282654
253.15799	683.198853
261.068726	257.408844
265.16153	179.123123
268.172302	398.666016
269.175049	71.230515
270.111877	2645.640625
275.049011	532.048096
276.05014	72.292686
277.063965	307.45401
280.169434	2217.399658
281.178833	393.417999
289.064331	1063.013184
303.11673	2138.755371
303.14975	97.18956
313.062683	70.549271
317.130676	126.597443
321.054626	7230.348145
326.175659	60958.769531
326.196564	900.796936
335.069397	11297.019531
335.091492	134.172928
353.094025	179.952576
359.212555	191.16745
367.111572	4161.492676
367.137329	72.642944
395.105896	448.340912
411.174866	1109.870239
413.116791	8435.360352
423.174255	8491.259766
423.19632	130.404251
451.168457	248.263901
469.156921	483.761169
469.180115	46693.152344
469.204865	928.125549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227384
PEPMASS=491.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227384
SCANS=15901
43.017887	21.309681
147.11676	23.500959
491.156616	395.974213
491.163666	105.144997
491.300446	48.416653
493.266479	30.308563
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227385
PEPMASS=646.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227385
SCANS=15902
85.028847	106.0
147.085434	89.0
159.114349	104.0
186.408859	11.0
200.83017	11.0
208.061005	11.0
216.056427	11.0
230.075089	94.0
259.214294	11.0
327.105927	66.0
332.170288	67.0
350.034332	11.0
439.19397	66.0
458.320404	25.0
572.471741	11.0
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604.82843	11.0
626.275635	244.0
645.986206	59.0
646.280212	1879.0
648.367554	32.0
649.415771	57.0
664.289062	117.0
940.506531	11.0
1034.127686	11.0
1188.294678	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227386
PEPMASS=606.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227386
SCANS=15903
72.058754	11.0
83.253952	128.0
95.508736	99.0
105.03299	140.0
108.12394	11.0
109.063393	11.0
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123.042816	61.0
123.079407	67.0
151.112686	146.0
183.078674	47.0
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362.173737	11.0
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428.987885	11.0
605.384766	73.0
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617.17395	11.0
624.986633	20.0
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903.009888	11.0
1020.094299	11.0
1129.443726	11.0
1152.915649	11.0
1153.854492	11.0
1234.848267	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227387
PEPMASS=624.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227387
SCANS=15904
39.022995	344.053314
41.039589	431.253998
43.018497	1285.717651
59.049362	851.865051
61.044518	561.418457
67.054619	545.84552
69.033714	9180.546875
77.038589	8951.085938
79.054565	441.801483
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83.04924	1735.358765
85.066277	430.247314
86.060684	404.343964
91.055138	590.529297
93.069801	762.381958
95.04921	1914.07019
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97.065041	343.914307
99.04435	386.290649
104.04879	1116.628052
105.033913	302157.84375
105.046089	14565.446289
105.330559	716.555969
105.337051	819.449341
107.047157	545.055481
107.085281	407.452271
109.064819	4055.377686
111.044106	5487.339355
115.055321	613.597473
119.085289	1409.998535
121.064827	6675.316895
122.059868	1217.88623
123.042961	676.334412
123.079689	427.674133
125.057472	402.114197
131.08609	728.325745
133.064972	740.242493
133.099899	308.157349
134.060211	12361.050781
135.080048	2912.786377
137.060059	3482.986328
143.085327	548.125488
145.064163	1000.504761
147.080276	2508.745117
151.075058	581.395081
153.091064	382.976959
155.070618	2668.845703
157.06604	1827.52417
159.080994	1391.886719
161.058533	326.427673
161.095673	542.151428
162.054337	1124.508057
162.091614	2037.654785
163.076736	353.908691
169.065628	733.980896
171.080597	1904.837891
173.096344	735.613281
177.089111	314.979034
179.086517	355.511292
183.080078	2605.657959
185.096619	2514.574707
187.076584	362.746277
187.112183	323.449432
190.086929	81960.9375
190.103622	818.72113
195.08136	864.766052
195.102051	5902.70752
196.08728	393.328735
197.095932	1577.972656
199.076904	425.20694
208.095795	693.791199
209.095596	1503.221313
210.099686	465.611053
211.112305	1458.188599
213.09227	1309.977783
215.106689	770.502991
221.095535	1410.964966
222.103333	428.333954
223.11232	1275.597168
224.117386	387.94693
225.091034	2042.029053
225.127869	1006.14624
227.105499	406.851227
227.142731	449.79541
233.096466	420.729095
234.102753	325.248749
235.111908	2200.087158
237.092072	374.726715
237.12796	2066.526611
239.106964	682.243042
239.145111	407.659393
247.112625	417.706024
249.128052	1533.001831
251.107391	386.300629
251.14299	1404.737305
252.146896	319.818176
253.123566	455.922882
255.119125	2815.419678
257.134094	703.079224
259.112427	577.611023
260.118866	744.309692
261.127197	1835.505249
263.106415	325.748627
265.122742	573.454712
265.159058	824.889404
267.136749	602.926575
269.136566	459.47345
275.1427	3343.373047
277.12146	4111.868164
279.138306	4250.283691
281.132385	965.916443
285.126648	959.685791
293.15329	2470.331299
295.134491	526.827393
297.13031	1404.192505
297.148804	826.567505
298.132599	395.733154
299.146118	836.942871
303.138611	3672.058594
311.16449	428.137909
317.153748	1112.708984
321.148224	6954.454102
339.15921	817.509033
341.157715	1369.362915
342.157837	372.333008
355.171295	469.985718
359.165894	545.507263
417.206696	942.883423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227388
PEPMASS=352.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxolan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C22H25NO3/c24-21-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)26-20(25-21)14-17-23-15-8-3-9-16-23/h1-2,4-7,10-13,20H,3,8-9,14-17H2
INCHIAUX=DXSUDONPFZKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227388
SCANS=15905
42.033913	140.878006
44.049473	180.652206
55.054478	699.738342
69.069603	418.565979
69.076149	45.097435
70.065094	1272.866943
70.074608	42.285736
77.03849	45.683521
81.071167	47.350906
82.066254	40.473953
84.081383	73.824371
85.088676	43.137375
96.081856	159.013596
97.961594	40.040459
98.02964	31.976389
98.039444	57.227516
98.056648	40.738483
98.069489	25.460958
98.078033	126.228477
98.086258	94.222008
98.096542	74215.195312
98.108566	1260.394531
98.384026	102.35099
98.390251	67.592125
98.479912	10.631527
98.523697	19.12821
98.560593	15.942415
98.576279	15.812565
98.580261	12.893305
98.616997	12.819722
98.647354	11.297096
98.669983	15.32266
98.68557	15.562579
98.710434	21.599781
98.723007	19.65069
98.804298	13.886665
98.871384	13.26927
98.876022	14.756874
98.887756	14.035789
98.902779	14.634168
98.956581	16.271555
99.014412	16.105772
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99.093361	164.527557
99.206627	10.964234
99.321777	17.002932
99.371964	21.261921
99.607506	12.592897
99.696976	11.216152
99.750511	17.911633
105.033455	142.922699
126.126915	53.49836
133.029922	100.346748
142.122803	26386.779297
142.136444	80.554352
142.20163	19.975628
142.875687	13.046815
142.900879	29.629135
143.142059	24.153704
143.389984	10.887112
143.97438	16.581923
165.070389	254.085114
166.075027	45.81514
183.080276	79.852081
211.075302	139.067139
352.190521	115.609261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227389
PEPMASS=387.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLONITAZENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
INCHIAUX=GPZLDQAEBHTMPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227389
SCANS=15906
41.288666	11.0
72.080368	93.0
86.097748	232.0
95.994843	11.0
100.112251	457.0
109.103287	101.0
119.393143	50.0
125.015068	398.873138
137.095825	130.0
165.090851	254.0
187.096313	11.0
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202.15741	37.0
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202.955414	11.0
251.0625	97.0
269.078522	105.0
271.0401	11.0
334.302124	11.0
368.250305	115.0
387.157471	232.0
450.661621	11.0
460.692688	11.0
468.723602	11.0
502.568756	11.0
548.470886	11.0
641.963196	11.0
713.164124	11.0
804.890503	11.0
810.782959	11.0
993.625671	11.0
1026.066406	11.0
1132.7229	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227390
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fomocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
INCHI=InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2
INCHIAUX=CVHGCWVMTZWGAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227390
SCANS=15907
42.034328	304.155853
44.049557	1269.278076
44.059227	14.987021
55.041935	99.550354
56.049633	1656.619141
56.060783	16.928486
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57.06715	23.319284
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58.035427	27.870525
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65.039078	40.583973
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72.04483	97.435661
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78.055626	109.064919
82.064018	128.829117
84.081535	94.50322
85.053131	91.396591
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86.059982	7298.991699
87.048531	47.451939
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87.080429	191.758255
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100.075615	2984.587402
100.086632	43.854378
100.892288	13.180002
102.091377	1310.844482
103.054153	1134.911255
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104.04409	59.433685
104.062019	14931.413086
104.075279	110.56881
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112.076065	354.805328
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117.076782	110.732437
117.0821	55.017582
119.085701	102.756989
126.054634	62.746887
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126.097725	49.417858
128.062439	82.72316
129.069244	386.302673
131.058411	19.186737
131.085449	11801.381836
131.099243	35.321373
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141.069687	66.717957
152.066254	34.320545
153.069656	46.154026
154.076996	40.007896
157.062759	14.214093
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161.114792	42.606884
162.127441	3937.845459
162.144669	31.494835
174.128891	59.497028
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179.083664	142.223434
181.068954	45.686939
182.072922	132.911255
188.143997	52.582191
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197.092789	72.208763
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204.13974	112.651222
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218.171204	11.518729
219.161545	11398.349609
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220.157669	40.827076
220.173843	41.517906
220.572388	15.363915
312.186432	228.17601
312.196503	3559.485107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227391
PEPMASS=336.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULOTROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
INCHI=InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)
INCHIAUX=XTNWJMVJVSGKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227391
SCANS=15908
55.01833	243.764297
77.038696	2850.871826
79.054871	752.721985
84.959702	74.397026
91.05397	1506.159058
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101.950607	1809.120605
103.054031	6356.590332
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121.065018	12205.439453
131.058014	227.596115
133.064804	4584.710938
133.0755	46.77803
179.07048	7269.634766
179.964371	1112.220337
197.974152	190.468369
1232.557861	10.774599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227392
PEPMASS=325.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1
INCHI=InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2
INCHIAUX=PICCEPOEDPVTBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227392
SCANS=15909
25.630556	11.0
58.824207	86.0
60.569176	11.0
66.047066	224.0
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79.052475	90.0
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84.959702	67.0
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104.048088	80.0
106.069	193.0
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116.049644	2642.0
117.054741	249.255249
119.036453	100.0
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120.045517	191.0
121.05162	667.0
121.060143	151.0
132.046997	234.0
134.060135	96.0
134.081955	139.0
146.061188	80.0
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153.071594	76.0
180.078262	95.0
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209.115555	207.0
223.09021	80.0
236.918243	22.0
237.102112	317.0
239.062546	33.0
248.102371	84.0
251.117249	77.0
269.088837	68.0
281.131287	50.0
429.354156	11.0
433.425262	12.0
443.197571	12.0
470.62973	11.0
778.272156	11.0
952.241516	11.0
1159.627808	11.0
1274.489624	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227393
PEPMASS=477.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10440535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C25H27F3N2O4/c1-15(31)34-23-19(16-8-10-18(33-2)11-9-16)13-20-21(25(26,27)28)6-3-7-22(20)30(24(23)32)14-17-5-4-12-29-17/h3,6-11,17,19,23,29H,4-5,12-14H2,1-2H3
INCHIAUX=LMMFNPFUDYQJEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227393
SCANS=15910
39.022678	57.862946
42.034039	515.151062
43.017948	394.80899
55.054462	1375.130249
55.060295	99.091415
56.049328	4576.669434
56.661724	10.921797
57.06942	99.180634
57.080227	59.928276
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70.064827	337.479034
77.038879	79.90416
82.065315	352.065582
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84.001907	79.922844
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84.066437	31.093393
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84.08065	49142.402344
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84.346992	87.060509
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85.368858	18.264549
109.064781	288.927765
110.096581	80.277657
112.111923	2715.857666
112.122864	98.359047
121.06472	4448.651855
121.075523	35.390846
121.202446	24.33816
126.091148	4749.88623
127.02388	10.038519
133.064438	198.503067
134.067856	70.751228
135.044418	75.312584
135.078842	126.257118
137.060638	285.59903
142.084656	32.926933
147.08255	139.401047
161.060516	40.193539
166.046829	30.351257
174.05188	323.458771
184.098846	37.259666
186.051483	142.312592
187.11142	64.837837
198.052292	91.471848
226.048019	48.709705
240.105469	71.640823
292.087219	97.02697
292.09491	244.312607
293.097565	55.622662
304.097687	102.565376
305.102661	184.066986
306.108429	493.183136
324.12262	62.541496
334.104218	188.212784
335.108734	31.307884
352.116455	1752.803467
372.154602	94.202072
375.172211	66.270912
389.182953	129.220688
390.170715	132.86853
390.185791	55.248814
406.164307	345.47583
417.177887	716.860596
418.161896	299.125305
435.188751	12689.419922
435.863617	29.395353
436.235291	39.739765
436.466644	31.100779
477.199677	6065.029785
477.225922	59.265289
477.239075	102.06871
477.360077	15.239182
478.180542	106.478142
478.242523	27.430769
478.720703	34.695297
479.241394	34.960335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227394
PEPMASS=390.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227394
SCANS=15911
23.507311	19.350021
51.022839	13.98152
56.050175	22.303164
77.038399	265.330536
78.034561	135.036377
81.068954	45.01141
84.080803	183.496841
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104.048859	77.333092
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127.055122	19.207891
128.070404	73.136177
130.028717	1217.868774
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142.052582	333.272614
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165.068787	38.568317
170.050049	41.928429
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191.069672	89.535233
192.08049	214.265335
192.093124	16.255409
218.080841	167.803055
218.086212	17.937675
219.066284	37.85257
219.08197	57.266945
219.090958	981.184753
220.075867	147.766342
247.032333	18.237221
247.086288	11827.911133
247.097794	77.570938
247.107483	51.622478
248.102875	40.61578
248.566711	15.044469
249.090057	41.684513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227395
PEPMASS=412.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227395
SCANS=15912
78.033585	49.867107
80.947922	36.07016
82.979317	20.551945
84.959969	45.932423
106.063705	27.567831
107.263878	12.710833
116.048119	41.649757
130.029602	114.075958
148.073303	75.831413
152.945312	34.330601
166.084213	479.326538
218.079849	24.739765
219.090271	145.698044
220.07663	10.977571
247.086777	1304.401245
247.09639	35.482204
248.09494	46.013809
256.897583	41.034855
269.070984	24.324594
287.07724	201.793945
412.164185	276.950348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227396
PEPMASS=577.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bc-3205 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1(C)CC(OC(=O)CSC2CCCN(C(=O)C(N)C(C)C)C2)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
INCHI=InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3
INCHIAUX=AFYOQRIZFPJUAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227396
SCANS=15913
43.01812	228.695038
43.05407	134.213684
55.054745	1872.839966
55.058594	94.930931
57.033695	85.405228
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67.054657	933.96814
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73.06443	137.106049
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79.054001	1211.918091
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83.049149	237.319077
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84.080498	2979.900635
85.064339	187.320206
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99.044113	662.944702
105.069427	1648.282349
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107.047775	83.401451
107.085251	2743.977539
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111.08049	649.712891
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113.097313	72.938301
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117.069221	280.41803
119.085266	3337.977783
121.064095	425.66803
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123.079872	887.455627
123.116241	700.971558
125.095879	583.580383
129.069458	164.459167
131.0858	860.856445
133.06543	131.681488
133.101242	3001.910645
135.080444	861.679626
135.116989	852.829346
137.096573	480.894226
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139.075348	106.620071
139.112671	218.070679
141.070053	74.569328
141.090149	82.796959
142.080658	72.766052
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145.101578	1625.179565
147.080597	380.569702
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149.096054	1960.677368
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151.112289	207.792282
153.125656	72.165779
155.083939	113.750252
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157.092651	94.48465
157.101196	774.20282
158.064224	139.062332
159.080246	101.262299
159.117065	1534.121948
159.127563	63.980042
161.096176	421.831909
161.13269	1264.71106
162.145798	71.321983
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165.12767	280.745392
169.10051	338.750488
171.116272	445.330688
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183.116974	318.718109
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187.11232	104.922127
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191.143234	338.302124
191.177872	84.079407
193.122375	147.290802
193.158463	118.177139
197.132767	509.255219
199.148438	436.928406
201.127136	156.409271
201.163239	467.137756
203.143311	626.976013
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203.178787	84.748863
205.159256	271.253296
207.174561	67.4226
211.148666	492.154572
213.164536	280.756226
215.143707	216.326248
215.18013	373.82132
217.158569	341.931763
217.194733	64.908707
221.154099	762.426575
223.169159	130.353592
225.164474	246.765808
227.179581	424.879181
229.157486	183.68898
229.165482	68.118088
229.195633	439.689667
233.154114	254.997681
235.167938	117.591537
239.177872	214.904297
241.195221	191.378738
243.174606	133.046738
243.210922	217.045837
245.190506	944.449402
247.16922	69.363548
257.186249	107.772163
257.226929	466.314026
258.114655	88.68959
259.207123	134.071259
267.211487	1204.807129
275.1427	18128.087891
275.163605	97.872017
275.238647	72.629517
277.137817	895.342773
285.221527	1640.155518
303.231689	692.189453
304.225677	64.124115
577.36676	161.843216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227398
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL169458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1
INCHI=InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22)
INCHIAUX=HJBJGSGWHRZAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227398
SCANS=15915
55.018547	37.92746
55.054199	53.737354
63.023403	43.708027
64.018059	65.501183
65.03952	91.971535
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103.054199	569.998474
104.047218	69.609581
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115.056915	43.51384
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118.029922	108.729652
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120.079063	45.875702
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128.051163	74.854309
130.039307	39.37442
130.06546	225.089035
133.101303	288.923828
143.073334	40.128532
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148.076675	112.358429
156.083344	145.836319
163.050385	866.805237
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166.063202	192.517929
192.068024	32.627239
209.084396	18.661842
221.065414	36.705963
221.072556	446.089386
234.080612	128.771332
239.081436	1625.156494
239.845123	16.205206
247.086411	53.855534
249.102524	1275.85376
250.09668	72.492386
262.10788	80.972809
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268.123535	48.131901
277.133331	388.55249
295.136444	91.108826
295.144104	894.49353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227399
PEPMASS=284.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=reparixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1
INCHI=InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)
INCHIAUX=KQDRVXQXKZXMHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227399
SCANS=15916
41.039223	115.986397
43.054298	141.61319
57.070351	223.510498
77.039597	48.191383
79.053688	133.944946
91.054123	596.75238
103.054588	108.210258
105.070145	738.020813
117.070427	302.799469
119.085434	1448.953369
119.095146	82.987526
161.132401	3214.638672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227400
PEPMASS=386.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227400
SCANS=15917
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219.161423	7218.525879
219.175308	90.796257
386.248016	12685.973633
386.273743	175.368149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227401
PEPMASS=491.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227401
SCANS=15918
83.085281	83.0
97.067307	132.0
132.09613	80.0
147.122284	93.0
203.105362	100.0
433.157196	50.0
463.17038	11.0
490.334839	38.0
491.160858	665.705872
491.182739	118.390755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227402
PEPMASS=469.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
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INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227402
SCANS=15919
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224.106613	473.101868
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244.094788	156.198669
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266.155334	89.230476
267.160004	82.417549
270.113678	871.095947
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280.160797	85.898834
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303.116699	660.513489
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326.156342	54.52906
326.175354	18627.240234
328.196106	40.719955
335.061981	343.721191
335.069946	3606.300781
367.111511	1341.624512
411.176239	428.393066
413.116943	2201.705566
423.174133	3297.054688
469.179596	11933.504883
469.204254	230.778122
471.334839	39.612236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227403
PEPMASS=646.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
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INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227403
SCANS=15920
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648.318054	26.0
648.358032	64.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227404
PEPMASS=606.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227404
SCANS=15921
69.033043	54.45689
80.948631	53.752415
105.032784	618.237915
105.038376	30.810223
107.084244	65.462051
109.064262	50.005634
190.086578	88.786873
547.293823	21.047779
605.365173	16.666857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227405
PEPMASS=624.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
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INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227405
SCANS=15922
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203.086105	87.773254
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215.107208	104.24498
221.097961	232.39035
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224.113708	180.820023
226.093597	79.827957
227.106094	118.937363
227.140991	90.018234
235.111649	450.519592
237.126434	151.770905
239.106796	208.619446
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247.116714	133.287521
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255.118347	444.041779
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279.137756	657.187378
293.155151	183.211548
297.129333	305.797577
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303.136627	571.323364
317.155945	43.465641
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355.173462	108.564751
417.208832	225.299683
510.102051	89.963531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227406
PEPMASS=352.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipoxolan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DXSUDONPFZKWOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227406
SCANS=15923
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152.061935	13.891048
165.069794	392.315552
167.08551	58.976528
211.075134	162.083069
352.191711	59.496605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227407
PEPMASS=577.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bc-3205 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AFYOQRIZFPJUAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227407
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285.221924	1153.881592
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303.231812	609.235046
577.368469	171.482376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227408
PEPMASS=387.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CLONITAZENE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2c1ccc([N+](=O)[O-])c2
INCHI=InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
INCHIAUX=GPZLDQAEBHTMPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227408
SCANS=15925
44.049801	2239.432129
44.058445	20.454697
56.049465	36.288273
57.057255	48.123993
58.065536	341.789612
72.080482	4000.441895
80.049835	61.068104
86.096382	1410.592285
98.095779	64.685966
100.111984	6101.008789
100.124298	24.319717
101.20697	22.045399
103.054451	203.856689
118.051567	119.384956
125.014999	5989.180664
125.023552	70.422798
125.073112	20.643129
127.011559	869.930298
130.052628	65.541534
130.065323	68.032814
139.030258	292.39505
165.091599	88.179245
203.163025	68.641342
205.0746	74.483521
218.083466	78.114632
233.112244	27.861355
267.067627	124.44046
268.076324	1804.981323
270.073456	385.407898
284.072388	72.003777
297.065033	192.112762
314.064301	20.959446
314.069031	321.42868
341.155914	22.822977
341.165619	210.165298
343.164398	59.202381
357.156189	48.888153
368.24707	67.973946
387.158234	5188.535156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227409
PEPMASS=312.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fomocaine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
INCHI=InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2
INCHIAUX=CVHGCWVMTZWGAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227409
SCANS=15926
42.0345	148.307037
44.049797	1154.579834
45.033497	120.544289
51.022713	71.71859
55.053589	50.316528
56.049694	2015.369141
56.055794	97.551346
57.057377	6160.553711
57.067345	49.00108
57.862011	16.437973
58.029438	67.912056
58.065216	418.416595
68.049759	96.632607
70.065079	638.639526
72.044205	144.629211
72.080482	151.486816
74.059654	93.573921
77.038673	1723.966553
78.057343	81.109871
79.054535	601.910828
82.064209	146.333359
84.044319	62.935452
84.08094	180.61113
85.052246	62.697121
86.060089	6767.754395
86.071007	147.884949
86.605003	11.517846
86.72966	10.351781
86.978043	20.258308
87.067757	13247.211914
87.07933	143.490662
87.163284	22.782499
88.064499	131.327377
88.084068	56.796589
91.054268	3352.177734
91.066566	98.131485
95.049843	155.898956
96.081139	229.629578
98.060455	277.211975
98.097282	140.437042
100.075584	3631.95874
100.086853	34.3927
102.084671	29.019381
102.091606	1604.794434
103.054016	1348.077881
103.073723	30.359423
104.06221	15236.381836
104.074913	201.668442
104.977707	11.53705
105.041832	36.114971
105.071198	323.4328
106.50827	19.480581
107.049347	531.733948
112.075867	118.645584
113.083984	306.223236
115.054077	430.792847
117.053986	40.268929
117.069893	6514.958984
117.080467	74.054977
117.083961	48.900822
119.05011	66.894943
119.0868	64.800667
124.077858	76.252388
126.091347	1215.440308
127.055267	50.393539
127.100471	149.394012
128.062195	72.999153
129.069519	434.816071
131.08548	12716.641602
131.096359	44.994469
131.101517	48.721542
131.871414	23.716175
132.094131	489.539917
133.102768	161.54921
146.09404	22.621664
154.078354	123.063461
162.127625	4069.240234
163.145508	39.496708
169.101425	57.895653
174.130539	64.005745
175.136215	36.567245
178.079208	96.418961
181.067047	63.297482
182.071777	85.436546
188.145432	14.716084
197.096283	438.050323
204.137711	280.099854
218.153961	3684.102783
219.150116	87.339828
219.161804	12503.782227
219.177338	135.109131
219.543579	23.277523
220.104477	69.568039
220.117447	21.162096
220.710022	10.476192
312.196167	3354.25708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227410
PEPMASS=336.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SULOTROBAN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
INCHI=InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)
INCHIAUX=XTNWJMVJVSGKLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227410
SCANS=15927
55.01865	94.478172
77.038528	1954.565308
79.054169	1058.569458
90.045471	109.609131
91.054504	1478.599121
93.069962	1780.654785
95.049034	228.425949
101.950096	1267.28479
103.054008	5095.827637
105.046936	116.405418
105.069824	3623.971436
119.048935	160.700409
120.057816	479.144897
121.064766	8775.804688
121.077377	80.910706
121.767036	19.101852
131.059784	212.647156
133.064682	3724.416748
133.081726	79.534386
161.06105	145.839951
179.07016	5131.806641
179.965591	367.54425
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227411
PEPMASS=325.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-((4-(5-(Hydroxymethyl)-2-oxo-3-oxazolidinyl)phenoxy)methyl)benzonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cccc(COc2ccc(N3CC(CO)OC3=O)cc2)c1
INCHI=InChI=1S/C18H16N2O4/c19-9-13-2-1-3-14(8-13)12-23-16-6-4-15(5-7-16)20-10-17(11-21)24-18(20)22/h1-8,17,21H,10-12H2
INCHIAUX=PICCEPOEDPVTBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227411
SCANS=15928
66.046791	466.504395
67.041718	936.190674
78.033844	98.873436
80.050537	141.912552
89.038429	625.236206
92.048531	243.716583
93.057571	1465.860229
103.054573	88.563797
106.06588	308.612701
107.049393	85.764069
108.043869	149.881775
108.080475	59.922325
116.049492	5191.786133
116.057594	181.857056
116.063301	16.550913
118.06501	254.039566
120.043846	54.076248
121.031677	37.534294
121.052704	1759.501953
134.059753	518.722412
146.060455	531.967163
147.068542	136.1241
165.077942	138.300095
180.082642	48.896976
208.078476	49.115589
223.087463	79.504807
225.098907	74.610252
237.092514	90.681915
237.101974	2136.762939
237.128235	30.142868
251.117142	218.022385
263.117798	163.138824
325.116455	139.996597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227412
PEPMASS=477.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL10440535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Cc3c(C(F)(F)F)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C25H27F3N2O4/c1-15(31)34-23-19(16-8-10-18(33-2)11-9-16)13-20-21(25(26,27)28)6-3-7-22(20)30(24(23)32)14-17-5-4-12-29-17/h3,6-11,17,19,23,29H,4-5,12-14H2,1-2H3
INCHIAUX=LMMFNPFUDYQJEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227412
SCANS=15929
42.034176	160.857346
43.018509	265.747498
55.054596	1508.313965
56.049473	5494.954102
58.064308	81.735443
65.038414	59.030106
67.054291	1194.507935
70.065018	367.972473
72.044228	269.452728
82.065308	590.593506
82.932793	19.65546
84.044319	23.619413
84.048363	52.726471
84.080544	45406.390625
84.092125	549.973999
84.21286	59.888638
84.346954	43.634388
84.35273	49.27639
84.397247	21.227312
84.640518	20.163464
84.991905	23.385923
85.078514	125.103523
85.328186	26.403614
85.664688	18.881882
91.054138	173.889954
109.063492	173.729279
112.079964	78.79026
112.111694	2057.996582
121.064896	4072.919434
126.091217	3524.017334
133.06572	259.144867
142.086914	89.418381
161.059326	71.937469
174.051559	160.950089
184.099487	108.956146
186.053497	128.900192
198.052887	56.971653
240.101868	67.32708
269.12619	55.163937
292.094543	523.61908
305.100647	115.176796
306.108032	338.734802
306.115845	55.280388
318.103729	54.962471
324.121368	80.78994
334.101471	201.154175
352.115601	2053.343018
372.156128	40.594635
375.167847	48.939098
389.183319	187.863342
406.162659	262.000885
417.177521	1196.446777
418.168762	96.201324
419.167633	108.861816
431.186279	85.960602
433.167847	49.471535
435.188324	12063.004883
435.216187	109.747864
435.570282	15.413383
436.953766	36.91283
459.192932	128.344772
460.173492	50.259739
477.199707	5269.765137
762.887146	29.901621
955.594299	26.893482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227413
PEPMASS=412.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227413
SCANS=15930
77.037811	24.226341
106.064262	74.92926
116.049957	52.088791
130.028931	173.598206
148.072205	25.386343
162.975647	30.273895
166.085037	302.461365
219.093475	73.248978
247.086472	1098.979858
248.081039	25.910067
256.895477	41.955635
274.904633	16.264086
287.074127	35.044449
287.081482	125.005806
412.152527	37.380768
412.167328	227.935272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227414
PEPMASS=390.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FK-352 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CC1CCCCN1C(=O)C=Cc1c2ccccn2nc1-c1ccccc1
INCHI=InChI=1S/C23H23N3O3/c27-21(25-14-6-4-10-18(25)16-22(28)29)13-12-19-20-11-5-7-15-26(20)24-23(19)17-8-2-1-3-9-17/h1-3,5,7-9,11-13,15,18H,4,6,10,14,16H2,(H,28,29)
INCHIAUX=UWTYIJJJSYDUQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227414
SCANS=15931
51.022655	59.496052
56.048023	21.59613
67.054207	24.665203
77.038017	138.231125
78.033485	209.607712
78.04248	24.067644
83.856003	12.51342
84.079918	125.680901
89.03878	63.144039
95.048714	46.985847
102.032372	30.65134
116.049316	438.546661
116.056503	40.177868
128.071289	106.582893
130.028397	1095.94397
131.033188	13.528905
142.052261	241.06839
144.04483	138.777374
147.101532	10.606754
167.071838	21.329659
170.048508	100.086792
179.062866	13.975444
191.07312	28.413448
192.079926	184.689392
218.082642	187.620712
219.091934	727.674011
220.0755	229.795807
247.066757	21.471045
247.086731	9767.613281
247.103424	170.58342
247.112808	36.931213
247.118607	20.843452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227415
PEPMASS=295.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL169458 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(-n2c(=O)[nH]c3ccccc3c2=O)c(CC)ccc1
INCHI=InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22)
INCHIAUX=HJBJGSGWHRZAFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227415
SCANS=15932
64.018555	53.687508
65.039803	91.690491
77.038887	702.393494
79.05407	413.964478
90.033775	2519.721436
91.031281	11.741248
91.053886	459.986328
92.023804	21.573576
95.048653	67.892235
103.053406	385.253357
103.057373	67.728333
104.047646	46.170284
105.042572	57.532516
105.069679	1956.36145
105.088005	28.923792
115.052727	63.151142
116.049675	130.397293
116.062683	25.073025
117.069153	104.769028
118.028419	143.546921
120.044495	209.326569
128.050491	48.038925
128.062653	22.216896
130.064301	110.599976
132.043854	57.475586
133.1008	571.715454
142.052414	17.642981
143.078018	16.92565
144.080917	93.816116
145.038589	16.974771
146.023697	4185.312988
146.032639	57.233475
146.050583	38.472301
148.016785	20.972349
148.113297	24.286411
159.105103	34.316635
163.050262	387.098145
166.064743	92.132713
206.08522	22.028669
221.071884	305.76001
224.104675	40.151169
233.068344	33.115025
234.07933	102.445862
239.081589	1130.825195
239.088837	13.53921
247.08812	42.248001
248.095032	111.715668
249.103043	1001.259583
249.137405	44.028423
261.103851	27.50016
267.102325	21.048395
267.112305	2170.286865
267.125427	55.083427
267.131958	40.966309
268.108124	26.083925
277.124298	15.471776
277.132324	358.417633
295.137085	80.73159
295.143768	592.46051
296.15448	24.804773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227416
PEPMASS=284.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=reparixin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1
INCHI=InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)
INCHIAUX=KQDRVXQXKZXMHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227416
SCANS=15933
39.02285	132.966476
41.039436	205.336121
43.054478	263.490509
57.069698	224.270065
79.054504	222.54451
91.054344	932.540649
93.069069	165.108932
103.053947	83.050201
105.06971	1420.822388
117.070183	596.469482
119.08577	3099.391602
119.097267	57.880527
161.132538	4343.464355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227417
PEPMASS=386.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227417
SCANS=15934
42.033737	127.451698
44.049328	849.077209
45.058075	530.895081
46.065628	1201.009399
55.054081	538.366821
58.065166	10030.658203
58.620876	58.0
71.072685	207.323944
73.087914	126.619324
100.112457	3078.858398
112.111084	198.315414
120.055977	220.997223
128.061493	582.506836
131.050247	536.332703
131.085342	261.406281
132.057526	233.110901
133.064453	449.920654
144.058777	122.548302
146.072159	1263.69397
148.089218	102.531242
151.054626	680.236267
152.061829	7231.79541
159.079422	964.560059
165.07045	5020.429688
166.526733	59.088078
166.89473	95.369377
167.003845	70.911919
167.022018	147.590958
167.06691	134.616547
167.085648	304657.15625
167.101486	11912.495117
167.195358	66.971634
167.460617	722.73645
167.46846	953.622681
167.701569	82.485817
167.842209	69.76989
167.854736	16.062487
167.898102	25.372149
168.113419	28.338026
168.167786	30.0
168.195358	51.096607
168.332199	43.372147
168.339386	20.832375
168.378723	35.928982
168.394089	67.034119
168.423096	36.866497
168.655548	24.079548
168.676407	18.69887
169.114288	68.795479
173.098969	328.213257
174.103867	571.292786
175.112473	330.59671
191.131531	181.528473
218.156174	325.099396
219.162003	8676.283203
386.231598	167.153336
386.247803	13452.06543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227418
PEPMASS=469.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227418
SCANS=15935
38.014912	78.181519
41.038567	716.262573
41.04184	99.528099
52.030888	210.411392
53.038609	558.140442
55.054489	733.22467
57.070122	3213.564209
68.049141	577.466919
69.06955	289.960449
77.03894	637.339355
78.033806	2122.512695
79.041641	7428.38623
79.053635	1292.819458
79.068077	87.55468
80.054955	239.301254
81.069954	253.027527
90.046432	346.060516
91.054352	8967.079102
91.064392	142.037064
92.062523	179.411575
93.069504	1067.554565
95.036522	1391.250244
96.044472	2952.116455
103.053787	359.437592
104.06208	514.99884
105.055283	73.045128
105.069931	19081.630859
105.080688	256.044403
106.066032	1158.497803
107.0411	102.059006
107.049118	22062.115234
107.085762	2781.306641
108.056412	167.774323
109.063805	264.526245
115.056473	122.690521
117.069962	4571.371582
119.047768	643.949158
119.085785	18267.433594
119.098091	218.04097
121.065063	1603.263916
131.047119	121.06031
131.085495	724.5578
132.043991	115.656151
132.093475	21486.589844
132.10704	111.36808
133.04924	289.210175
134.059341	732.087341
135.116272	329.830872
137.05896	1426.345947
141.069809	154.360275
141.996735	316.388306
144.01091	3550.186035
145.063644	312.592041
145.101532	871.40802
146.058731	335.826599
147.104492	315.036346
147.116928	87217.039062
147.132431	971.210693
148.07428	142.098145
158.027237	76.109177
160.112305	149.666794
162.128159	2500.796631
165.015305	95.103004
165.054977	68338.867188
165.069778	590.560242
167.085114	63.319736
168.090729	70.204689
169.004822	760.936035
169.075485	223.698853
171.022079	714.507507
174.127365	62.443222
179.084229	484.781677
180.067261	87.42231
181.077332	63.403496
183.064667	132.665222
184.075134	67.735458
186.091278	900.223755
186.099915	82.935791
192.06514	3322.564453
195.080444	592.253357
197.077637	88.571045
197.095596	1283.924438
198.09137	127.838531
199.083298	63.413361
203.070831	440.708099
209.096252	367.959869
210.098145	140.60434
211.087265	158.915588
224.105576	872.370728
226.158386	783.628357
240.065262	131.840973
244.096558	397.40448
247.057373	109.147377
253.15033	77.658226
253.158691	480.256592
263.045807	264.122681
267.162415	145.300491
268.167297	288.035004
269.173096	138.206879
270.112213	2477.53833
275.042877	297.097076
276.050659	144.891403
276.105927	131.132675
277.065094	270.731628
280.168884	2453.970947
289.062805	658.36322
289.069489	378.151703
303.114746	1633.905396
303.12796	212.146042
303.153839	126.830177
308.165405	137.015518
317.132416	134.87883
321.053406	5080.297363
326.133148	131.781876
326.175232	40521.195312
326.196503	321.91684
335.069489	7191.937012
359.213104	279.642151
367.11145	2782.572998
395.100037	110.074745
405.21756	115.59034
411.172668	651.406372
413.095734	66.974098
413.117218	5340.961914
423.173706	6249.131836
423.196655	178.902588
469.07077	69.952217
469.162933	88.690819
469.17926	24253.529297
469.204834	196.782333
470.21051	108.713737
470.228058	65.845947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227419
PEPMASS=491.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Evatanepag [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN(Cc2cc(OCC(=O)O)ccc2)S(=O)(=O)c2cnccc2)cc1
INCHI=InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
INCHIAUX=WOHRHWDYFNWPNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227419
SCANS=15936
91.052788	105.0
107.084351	161.0
114.369026	11.0
118.973007	11.0
123.08168	95.0
132.094269	98.0
147.112701	108.0
333.108368	90.0
405.302307	31.0
433.117737	46.0
433.159241	147.0
445.256348	111.0
491.159241	2011.668213
491.183594	126.0
491.246246	107.0
491.294983	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227420
PEPMASS=624.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227420
SCANS=15937
41.03862	274.835876
55.018028	112.079712
69.033249	1296.70813
77.037834	1018.778381
79.055328	79.170044
81.069763	99.988815
83.048363	295.078186
95.049568	370.73877
97.027916	175.084396
104.049835	163.112167
105.007515	77.719116
105.033577	40838.558594
105.045563	750.403748
105.120193	26.025337
105.33049	70.663994
105.336922	67.465134
105.838142	28.01469
106.575249	13.569142
107.195526	20.870783
109.064407	692.140503
111.043983	700.762695
119.085014	134.749939
121.06488	1130.150513
123.044777	62.177979
127.038582	189.110413
129.069794	76.647064
133.064224	129.217438
134.059891	1745.665894
135.079514	290.783844
137.059052	418.73172
141.070953	68.952469
143.084976	87.288651
145.065292	76.265404
147.080826	298.101868
149.094864	75.134224
150.062515	55.039276
151.076019	185.041122
153.06752	97.167519
155.069397	284.293701
157.06636	253.946167
159.079727	405.564789
161.096451	306.494049
162.055389	159.371475
162.090897	530.416016
163.075577	118.384811
169.066345	98.509499
171.081192	461.602051
173.096939	414.589111
179.087006	175.463608
180.092117	53.614471
183.072708	51.71347
183.080597	508.933014
185.09671	380.255951
190.085968	10448.193359
190.106506	116.009659
195.102539	719.454468
195.109543	139.872437
197.098953	124.873009
208.094223	78.37175
209.096558	318.166138
209.134674	75.067261
211.112259	156.34549
213.090332	165.475449
219.079468	92.783051
221.097458	279.060181
224.117783	123.277931
225.09227	352.015259
225.129639	81.616013
226.091125	69.381943
227.147141	44.835594
229.104584	69.645309
235.111984	309.40741
237.12767	108.225136
241.125854	37.452297
245.088364	39.442497
247.117294	89.540321
247.146683	91.775307
249.126373	90.50164
251.141739	91.322021
253.103058	57.873291
253.121475	113.130493
255.117874	462.061218
261.127594	316.046509
263.105042	52.803005
263.145844	72.719742
265.120239	206.004974
265.154755	72.044937
269.13504	79.70591
275.14267	296.713776
277.121277	705.914795
277.129517	36.534508
279.138336	322.234192
288.10498	60.411404
293.152039	234.550476
295.131439	39.887131
296.150482	50.731377
297.126831	145.149078
297.151245	206.334167
299.141632	264.734314
303.139526	554.661072
309.169037	38.976486
317.153351	213.99791
321.147888	977.206848
321.240936	50.610771
339.159515	94.900085
341.155609	128.923203
361.180481	45.433205
397.199524	65.226585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227421
PEPMASS=606.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triamcinolone benetonide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CNC(=O)c1ccccc1)C(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
INCHI=InChI=1S/C35H42FNO8/c1-20(18-37-29(41)21-9-7-6-8-10-21)30(42)43-19-27(40)35-28(44-31(2,3)45-35)16-25-24-12-11-22-15-23(38)13-14-32(22,4)34(24,36)26(39)17-33(25,35)5/h6-10,13-15,20,24-26,28,39H,11-12,16-19H2,1-5H3,(H,37,41)
INCHIAUX=GUYPYYARYIIWJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227421
SCANS=15938
77.038918	167.654877
105.033478	2175.297363
190.087631	163.21991
195.097687	84.460007
275.141968	82.095009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227422
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GALDANSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227422
SCANS=15939
24.268568	116.0
27.551922	112.0
36.684208	136.0
38.047443	84.0
41.041889	291.799988
42.034389	1061.808838
49.533127	93.0
51.024288	125.0
53.038284	795.0
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55.018311	143.0
55.040447	189.0
55.054432	235.0
56.049915	195.0
59.816967	108.0
67.042198	207.0
67.054359	90.0
68.049438	2092.0
69.036163	203.0
72.302803	114.0
73.074097	95.0
77.03788	187.0
80.04966	4659.588867
80.057999	265.0
80.841095	87.0
81.045982	127.0
82.065788	216.0
83.060646	577.0
89.037331	96.0
91.053772	61.0
92.050117	65.0
94.065453	303.0
94.067635	248.0
94.84211	101.0
94.855873	79.0
94.987473	69.0
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95.060707	33979.0
95.072594	335.0
96.05584	207.0
96.077393	76.0
97.075447	605.956543
102.046616	91.0
103.058174	84.0
105.071777	240.0
106.05323	88.0
109.081345	142.0
113.483315	89.0
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118.073029	110.0
118.298409	104.0
121.07621	3524.0
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122.070801	70.0
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133.079269	103.0
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137.072754	317.0
140.049576	90.0
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142.064148	98.0
143.071594	675.729309
144.072372	110.0
144.080612	4905.353516
145.06189	91.0
145.077026	184.0
146.096634	562.62854
149.050049	79.0
149.071014	12324.0
149.083954	111.0
149.092239	102.0
150.070084	388.0
155.070816	361.0
158.095505	618.0
167.073441	173.0
169.089188	280.0
170.096741	1508.0
172.074661	568.0
180.079666	88.0
182.085358	201.0
182.095337	405.0
183.068909	682.870239
184.110504	537.0
185.083755	113.0
193.087112	109.0
194.098312	181.0
196.077606	165.0
196.110596	118.0
197.09021	212.0
198.091141	3226.318604
200.107132	4630.832031
201.549622	66.0
211.121414	83.0
212.08783	107.0
212.104263	808.343689
220.099228	190.0
224.11319	90.0
224.134216	111.0
225.144211	87.0
235.122467	279.0
236.107544	687.902039
250.133926	113.0
253.13356	272.0
264.130432	65.0
266.155914	83.0
267.161285	88.0
267.169006	85.0
272.234741	102.0
276.149719	214.0
276.161804	85.0
276.190521	74.0
293.279968	129.0
293.742798	102.0
294.146698	106.0
294.160461	15756.0
294.181305	135.0
295.173889	94.0
1104.170898	98.0
1229.88501	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227423
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aripiprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227423
SCANS=15940
34.23209	22.661497
39.025303	56.060966
41.038471	111.324356
44.049248	225.095978
55.01767	981.996582
55.021645	93.965729
55.054375	1729.955444
56.0494	2523.659912
68.049614	123.22229
69.069725	476.890076
70.065048	2860.781494
70.071663	97.280518
79.054337	67.751831
80.049416	66.459923
81.071068	117.692184
82.064507	146.910187
84.080513	1424.551514
91.054672	278.403198
92.049149	176.782303
93.071022	75.531914
96.080437	340.238525
98.082916	68.598923
98.096245	11390.774414
98.108452	320.859283
104.049706	245.58136
105.06929	96.597748
110.059921	100.432678
110.09742	104.98513
112.111351	257.804535
117.057678	405.592834
118.065208	1376.192139
120.044533	151.164017
120.081726	377.267548
122.06015	622.802917
124.111801	77.377228
125.114128	44.903202
126.021057	62.690029
131.072174	90.378693
133.064163	54.790264
134.059525	312.969177
136.07486	108.461853
146.059937	4894.125977
148.07547	2346.93335
152.026215	615.539551
153.033936	1690.912109
155.032394	222.067505
158.061188	137.196243
162.053391	70.208641
164.070679	2542.36084
166.041	71.557106
171.969925	190.772141
173.982101	71.486618
174.066727	328.610504
176.070526	9015.956055
176.080139	67.483917
176.086639	111.957367
181.068008	56.228058
188.00354	1636.481567
190.000702	368.468231
190.086044	100.343483
190.123886	109.988663
194.058212	126.354439
200.002884	501.235687
202.001373	52.727135
216.031952	192.090866
218.117416	4445.794434
228.02243	303.267365
231.042496	92.257805
243.044907	1443.671997
245.041214	486.833771
251.133667	136.388092
261.15979	165.470901
285.091827	19790.388672
285.112762	165.842224
287.088806	6217.268555
287.104034	138.275497
288.483795	19.149397
446.140656	86.425323
448.155914	9470.061523
450.15332	3280.299072
450.187683	31.804077
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227424
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)
INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227424
SCANS=15941
38.01688	38.123711
41.030643	25.169264
41.038868	226.138916
41.041935	39.101147
42.034245	118.23291
43.018112	44.917904
43.054226	505.648315
55.017677	139.780746
55.029106	1433.104614
55.035526	114.318504
56.013039	466.662964
57.032902	45.769405
57.044849	154.257889
58.029102	49.712368
66.022186	110.933716
67.029564	98.489822
68.013824	92.623123
68.036819	916.280457
69.008247	556.955383
69.022125	120.577309
69.034081	122.341843
71.011673	170.91304
82.039955	12995.493164
82.049667	108.382332
82.092468	39.946354
83.024147	664.286682
83.037445	93.853416
83.047539	1622.633667
83.054977	48.064476
89.060593	69.626495
95.023201	190.730804
96.008438	68.47628
97.028015	423.414581
101.034355	74.67086
110.034821	4733.765625
110.046234	81.991089
110.054054	33.820705
111.018616	392.118011
111.042526	8373.431641
111.054558	89.913528
112.026047	513.298706
112.051895	85.443367
115.039238	153.802933
127.973839	29.690149
128.002792	28.522142
128.03421	145.59845
128.045502	50421.027344
128.058334	402.793945
128.374603	39.392727
128.381714	18.184031
128.615677	14.146548
128.795624	21.917599
128.999283	13.733459
129.054092	79.212708
129.136307	16.328388
129.288406	11.301905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227425
PEPMASS=331.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3
INCHIAUX=JFIBVDBTCDTBRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227425
SCANS=15942
37.007969	92.97187
39.023136	381.253906
41.038502	667.894836
43.054932	81.919144
44.049702	369.53891
55.054829	313.680786
67.054344	1157.387817
69.070053	3577.82373
69.075928	124.706696
77.038788	164.575546
79.054008	1577.980713
81.069832	6279.325195
81.081871	56.801289
93.070183	1053.077393
95.085518	1807.119751
107.085327	642.557983
109.100777	142.561935
135.116776	4257.185059
137.132141	349.594513
152.142914	53.402672
178.159073	3099.521484
178.167755	77.151535
193.168747	26.701601
195.185226	2246.02124
207.188065	95.390289
331.308319	660.659119
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227426
PEPMASS=551.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227426
SCANS=15943
123.052666	17.347858
295.140289	10.761147
302.112061	16.858484
494.224457	13.062562
494.231567	32.740761
494.240692	433.926575
494.246521	93.905579
494.262329	15.195519
495.241211	33.407818
495.255737	13.756762
551.291931	22.329315
551.300781	124.678345
552.296936	17.520483
552.308716	21.701935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227427
PEPMASS=529.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227427
SCANS=15944
25.015486	32.089794
25.3929	23.252123
31.884113	51.783703
35.695507	13.887795
37.006878	29.440931
37.499996	33.462757
39.023411	150.258469
39.159058	28.41519
41.038876	247.36673
42.034389	212.724091
53.002403	15.440351
55.056	32.008308
58.007389	45.343018
58.045341	47.397755
58.055378	63.323383
58.065071	26650.585938
58.07048	31.670879
58.073967	244.370102
58.100536	12.853978
58.156761	15.494645
58.198799	13.239683
58.566593	15.153292
59.061241	85.733177
59.134472	11.732382
59.708485	15.607276
69.03347	5076.697266
69.039742	62.434322
69.045677	43.839394
81.070778	76.446342
91.053459	45.718117
105.035721	13.688298
109.063377	61.548153
134.095886	320.052124
134.110382	15.806439
141.069443	112.223587
142.073105	49.944572
143.086258	90.761116
153.069595	742.25415
155.0858	69.416168
162.092834	24.451174
167.084091	20.083778
169.090576	118.328857
179.085114	106.638176
181.06546	252.419128
184.035004	16.707567
184.054977	14.385553
184.099487	30.522343
184.112335	30938.146484
184.126602	271.179993
184.133408	30.091934
184.146286	34.555607
184.306305	10.909483
184.60675	17.095594
184.757355	26.013605
184.820435	10.065485
184.961456	19.711451
184.970657	14.304917
185.105133	37.860744
185.265717	13.20244
185.287186	14.747423
186.175247	11.962713
193.13298	86.33992
194.092438	31.968224
194.097794	920.729004
195.117661	264.155182
210.09169	40.006714
212.107147	5005.443848
234.127686	90.453293
238.121262	90.27581
252.082672	16.397514
252.104614	29.860907
252.121765	32.134628
252.138489	16453.996094
252.151413	63.40564
252.157394	62.859161
252.175049	14.342098
252.909393	16.667065
253.008453	25.45997
253.099533	15.885644
253.150513	10.970414
253.155777	38.899612
253.271301	12.260862
253.43103	16.779879
254.139053	34.607784
254.448029	21.018614
280.036652	14.717175
280.121552	110.390182
280.132904	11542.914062
280.149811	109.279549
280.157532	15.032904
281.126282	42.715088
300.143463	52.775673
300.153351	31.892939
337.187744	49.813061
338.192444	35.663517
343.150146	15.644384
380.237823	11.618133
437.257904	49.273079
441.206207	51.479031
441.219421	421.17746
442.226318	65.341026
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227428
PEPMASS=362.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glyfoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O
INCHI=InChI=1S/C18H19NO7/c1-19-11-8(6-7-9(20)15(11)23-2)13(21)10-12(19)16(24-3)18(26-5)17(25-4)14(10)22/h6-7,20,22H,1-5H3
INCHIAUX=IHSANOPPEBGTGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227428
SCANS=15945
57.037064	36.451565
59.049313	59.087311
141.056931	15.656511
158.060196	60.178131
161.048676	54.621883
173.048233	54.605057
180.033295	71.792618
184.074936	36.31612
185.055969	11.15135
189.040909	89.068359
190.048035	121.458923
203.05751	48.970238
205.075745	25.224102
215.056625	196.758652
217.037369	26.103966
217.073318	18.208063
218.045532	102.382141
225.043625	46.132496
227.056213	54.90295
229.037155	30.244883
232.063812	32.874325
242.043716	25.291782
243.0522	122.419052
244.055817	93.142319
246.040955	68.469795
258.042389	52.785435
258.076324	58.791737
259.090851	20.441666
260.046967	27.812271
260.054443	92.904282
261.060822	60.022289
268.060059	65.508453
271.040894	103.591545
271.045959	171.745026
272.055725	84.486946
274.028778	47.60424
274.070679	84.001755
283.083038	24.648621
284.060242	15.602191
285.060913	45.408802
286.069855	313.005737
288.046265	74.290565
289.05722	214.934204
299.041901	297.993591
299.076721	70.000443
300.084412	92.090485
301.091278	70.874123
302.026917	165.399918
302.066193	240.872574
304.079834	203.177689
312.08371	123.706184
314.06543	2266.456543
314.077789	47.168205
316.045837	282.770142
317.041748	100.882851
317.052704	2477.084229
317.062317	72.990211
317.090271	200.149429
318.097809	173.842072
329.088165	425.300751
329.095825	128.347839
331.06955	316.219147
331.080627	56.982845
331.831604	22.78463
331.890686	25.283144
331.990845	47.767136
332.03067	40.892757
332.076416	30212.140625
332.095886	116.456924
332.102783	116.452171
332.798706	46.148224
333.070923	130.654709
333.098511	13.924098
333.216095	12.377914
333.682526	19.894421
334.087952	96.685478
346.086304	242.11496
346.092834	701.980835
346.103394	102.403435
347.084686	99.057266
347.09964	9896.044922
347.121674	77.47773
347.129425	24.535858
349.095764	14.849889
349.110291	115.239044
362.124054	4669.447754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227429
PEPMASS=463.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEO-29102 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNC(=O)COc1c(C(=O)Cc2c(Cl)cncc2Cl)ccc(OC)c1OC
INCHI=InChI=1S/C20H22Cl2N2O5/c1-4-7-24-18(26)11-29-19-12(5-6-17(27-2)20(19)28-3)16(25)8-13-14(21)9-23-10-15(13)22/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,24,26)
INCHIAUX=HOKIHKLKOZWCRY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227429
SCANS=15946
108.041855	136.148315
109.100365	56.646072
167.069687	91.119392
189.052811	126.175041
203.032227	1160.69873
216.040192	46.347244
236.129501	44.067753
246.112259	44.276485
260.089844	57.799835
272.089569	459.298767
275.112579	150.987305
288.08316	53.977562
302.100555	202.294144
344.997375	32.261608
347.975128	60.055038
347.982208	223.921402
349.978607	184.37738
361.995758	38.059628
363.002808	724.706421
365.001648	423.484619
372.988312	19.276104
433.070496	16.34808
435.03183	36.353603
463.078491	1316.859619
463.084351	132.095139
463.098938	38.596474
464.12085	34.814823
465.078217	470.643097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227430
PEPMASS=388.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9421450 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC#CCC#CCC#CCCCC(=O)NCCOCCO
INCHI=InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-20-22-28-23-21-26/h26H,2-8,11,14,17-23H2,1H3,(H,25,27)
INCHIAUX=UCYNZECROVUBHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227430
SCANS=15947
20.039013	12.0
21.058464	92.0
22.38246	81.0
35.083942	147.0
39.023376	51.0
41.038467	190.0
43.017715	97.0
44.010231	127.0
44.049767	2081.0
44.055248	249.0
45.034088	208.0
51.023163	116.0
55.018307	381.0
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67.05349	713.0
68.049614	88.0
70.030571	102.0
70.064751	253.0
72.046616	119.0
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80.050308	255.0
81.070999	247.0
85.053345	111.0
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88.568153	60.0
91.053841	1979.0
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95.073204	111.0
95.085007	264.0
96.0466	90.0
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103.013535	108.0
103.053741	673.0
103.252785	94.0
104.028259	108.0
105.068787	1079.0
106.08567	364.0
107.050278	111.0
108.638893	130.0
109.099388	94.0
110.05954	96.0
115.054398	1029.839355
116.055946	47.0
116.347153	34.0
117.070862	575.300415
118.067696	75.0
118.117401	32.0
119.087227	121.0
120.081749	273.0
122.062126	99.0
123.108963	80.0
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127.052834	255.0
128.062408	2618.535645
128.07048	83.0
128.075806	138.0
130.131622	14.0
131.08374	310.0
132.059357	53.0
134.108566	98.0
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136.074814	490.0
141.068604	485.62442
142.21582	25.0
143.085083	976.29071
143.392609	21.0
143.808563	34.0
143.947968	34.0
144.053513	122.0
144.50061	27.0
145.1008	172.0
146.018753	66.0
148.111954	147.0
153.068954	130.0
155.080856	103.0
155.086731	89.0
156.092285	185.0
157.088196	64.0
157.100204	386.0
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158.111526	118.0
165.06897	89.0
167.086929	71.0
169.088547	88.0
169.09877	85.0
171.079498	70.0
171.100037	12.0
171.11853	96.0
172.110245	53.0
173.123428	17.0
174.090256	238.0
180.079666	63.0
180.096527	102.0
182.095963	95.0
182.10231	120.0
184.089371	95.0
184.127731	88.0
185.038879	12.0
185.081604	71.0
185.092819	295.0
186.11293	96.0
186.125793	109.0
188.10878	101.0
199.150925	159.0
201.159607	100.0
210.120773	27.0
211.820297	17.0
213.118347	120.0
226.125626	80.0
241.147095	93.0
241.193436	128.0
255.21225	285.0
262.145752	43.0
269.984863	11.0
272.167358	65.0
298.252625	52.0
301.213745	100.0
320.253876	103.0
324.237701	77.0
326.248535	667.0
388.285614	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227431
PEPMASS=442.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13316041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-]
INCHI=InChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3
INCHIAUX=WLPQARRSLMNKTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227431
SCANS=15948
38.297802	53.0
83.086243	122.0
91.05407	3429.0
91.795631	39.0
92.004913	18.0
92.053131	83.0
92.282318	11.0
94.205353	11.0
105.070503	78.0
118.065567	195.0
119.083794	53.0
169.053833	94.0
177.069992	141.0
183.078552	39.0
195.078217	62.0
208.07225	94.0
217.089523	82.0
252.097626	65.0
263.655884	82.0
272.022278	11.0
278.078278	72.0
279.956696	28.0
281.061493	42.0
296.091858	525.388428
323.118744	75.0
324.124664	474.263702
324.152863	77.0
352.172577	172.0
360.302185	69.0
368.161407	91.0
368.960419	39.0
369.404053	35.0
396.158813	261.0
397.146637	52.0
414.168213	427.0
442.202789	900.61438
442.329956	69.0
443.047028	60.0
443.22226	97.0
443.333923	757.0
443.94339	52.0
445.258118	30.0
651.442322	11.0
719.92157	11.0
765.822815	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227432
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)
INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227432
SCANS=15949
30.805809	37.3466
39.023617	70.420738
41.038872	314.423859
42.03418	288.381744
43.028648	187.7733
43.054848	893.046021
55.018143	238.942017
55.029079	1871.106934
55.034931	65.219597
56.013126	742.089722
57.034107	169.311584
66.022118	101.501015
68.036667	635.095398
69.008369	311.710724
69.019363	95.695107
69.032753	283.641541
71.01223	134.89476
82.039993	14962.196289
82.051926	130.246719
82.117149	17.24161
82.817734	11.02702
82.837471	26.025557
83.023483	568.083496
83.036728	208.517136
83.054611	126.676125
86.024109	95.311302
89.05938	116.854324
92.024254	51.239033
94.016182	102.332275
95.023376	395.309052
96.007118	103.339378
97.028465	672.027222
110.034927	4987.525391
111.018509	438.482117
111.042763	10493.228516
111.052994	109.385223
111.059258	45.046764
128.017792	104.561981
128.033356	171.310455
128.045731	57912.070312
128.05687	211.0634
128.73851	21.492746
128.845459	16.579739
128.976578	39.694714
129.041687	592.192688
129.320114	26.450781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227433
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aripiprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227433
SCANS=15950
44.049175	163.747177
55.017635	529.811035
55.054188	1344.740112
56.049541	814.484375
69.070175	207.72406
70.065048	955.645081
84.08123	517.110168
91.055565	17.650684
96.079781	107.394608
98.096481	5110.665039
98.1073	189.677734
106.065132	53.292831
112.112709	110.32756
117.057487	90.110863
118.064056	892.620056
126.019737	33.817181
126.125107	67.497971
134.060715	238.868652
146.059708	1591.271484
148.075592	837.823547
152.027084	181.379639
153.035034	700.3703
164.070251	1195.472534
164.106445	55.548557
166.030518	16.073423
171.972839	72.493271
174.065979	144.59848
176.070862	3707.054199
176.107025	118.922523
181.066925	35.761093
188.003601	670.876465
189.999023	31.120493
200.001282	159.38385
218.117554	1903.506104
228.02327	112.630081
243.043304	459.373047
261.157379	183.342407
285.080597	355.467438
285.092407	8626.966797
287.088104	2694.987549
448.15625	4018.326904
448.180939	18.311686
449.141998	42.209812
451.360321	34.393776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227434
PEPMASS=294.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GALDANSETRON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CC2CCc3c(C2=O)c2ccccc2n3C)nc[nH]1
INCHI=InChI=1S/C18H19N3O/c1-11-14(20-10-19-11)9-12-7-8-16-17(18(12)22)13-5-3-4-6-15(13)21(16)2/h3-6,10,12H,7-9H2,1-2H3,(H,19,20)
INCHIAUX=ZRIRTEMBXFFOGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227434
SCANS=15951
39.023445	79.056961
41.037895	165.050461
42.034039	1055.723389
53.038803	913.18927
54.03392	3363.488281
55.018459	91.635635
55.041191	149.192139
67.054619	273.136749
68.049515	3113.680664
68.055786	85.072876
68.060341	85.820587
77.037804	245.852982
80.049438	5215.579102
80.057487	108.379456
81.045921	169.213608
81.057426	202.571381
83.060799	430.553925
94.06517	491.109955
95.011772	51.181004
95.039528	83.570801
95.049393	81.25737
95.060211	39432.953125
95.073669	242.544342
95.141014	40.058121
95.34346	35.689476
95.648773	14.422976
95.684761	37.226929
96.057106	195.41217
96.066833	2924.244141
103.053925	199.024521
109.075233	114.304497
115.054962	218.559021
117.055283	89.073669
117.069901	139.217194
118.066963	164.510956
121.075737	4724.649902
121.083176	210.686752
128.049637	33.059948
128.056778	70.872826
128.064804	67.040466
129.069321	178.291977
130.067078	91.952538
131.072662	338.157104
135.092361	435.158173
137.071228	337.057251
141.070312	57.727665
143.073685	683.130188
144.080551	7383.808594
144.090988	48.307613
144.097519	33.291111
145.09761	84.217514
146.09549	353.592407
149.070892	15874.139648
149.086349	64.279953
149.875229	18.291637
150.42244	37.558479
154.06543	41.728291
155.071732	49.994469
156.078751	139.171555
157.087708	423.868469
168.081619	53.046059
169.089951	149.685974
170.096573	1638.639648
171.112579	56.618763
172.07666	144.882767
180.081055	262.13797
180.088745	65.730591
182.096008	619.860718
183.067673	597.777527
184.11116	438.578827
192.083023	35.937473
193.086395	43.525913
198.091599	4010.701416
198.10231	48.543911
198.108704	47.11631
200.106934	6353.097656
200.19014	25.161631
201.435059	14.239329
209.113434	74.894798
211.124329	52.770145
212.107483	562.462524
213.103531	46.496731
218.093277	170.657104
220.097672	46.16571
235.121048	121.498116
236.107697	1401.564209
253.127182	62.59005
253.135605	128.834106
266.164978	265.86673
276.149811	635.894104
276.158447	113.939636
277.158112	162.528641
294.134369	55.030617
294.147186	21.814934
294.160034	21042.998047
294.17923	122.152107
294.190582	36.979527
295.334412	10.092897
295.701599	35.394112
296.27298	35.501991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227435
PEPMASS=331.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3
INCHIAUX=JFIBVDBTCDTBRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227435
SCANS=15952
39.023285	164.883331
41.03883	170.684738
44.050076	93.127106
67.054741	367.26535
69.069977	1093.774414
79.054283	317.238342
81.070038	1623.559326
95.085754	389.829773
107.084999	41.913475
135.115662	843.587219
178.158676	603.420288
195.185242	337.820435
331.311249	179.705719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227436
PEPMASS=551.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227436
SCANS=15953
302.118011	21.403063
426.2146	60.681469
494.161865	19.86301
494.224243	27.923548
494.242493	1178.361694
494.273743	19.948023
495.237732	18.654135
495.25827	45.316631
551.298096	52.195801
551.30365	205.900681
551.320984	25.924009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227437
PEPMASS=529.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227437
SCANS=15954
38.99979	23.182299
39.023216	104.611443
41.038628	90.796677
42.03463	78.829735
58.047592	37.384262
58.057507	53.046341
58.065254	15344.061523
58.072433	182.148849
58.075047	109.473251
58.644299	15.789458
59.062916	48.038841
59.181454	14.697741
69.033432	3116.568604
69.038445	45.013035
69.044815	56.320492
81.070091	67.1437
109.064774	107.336891
134.096649	220.416916
141.06929	169.956787
143.085464	106.299362
151.089615	39.136517
153.069519	338.63089
155.090179	38.666172
164.563782	21.637609
167.088409	38.223301
181.064758	235.054367
182.098358	12.111423
184.098846	24.141199
184.111862	20553.904297
184.125153	167.595871
184.13179	62.269863
184.950684	10.545886
184.976746	13.27677
185.09494	25.25816
185.103836	30.206326
185.162277	12.560325
185.198456	25.666677
185.328079	11.526155
185.568542	19.686714
186.661148	11.860138
193.133484	159.23436
194.091125	85.389778
194.097015	344.45874
195.1147	60.968292
210.091232	96.213127
212.107117	3369.684814
221.095886	66.541519
234.12738	124.863327
252.138199	10503.103516
252.154327	58.9184
253.091675	17.466204
253.161484	16.090878
280.13327	6673.404297
280.150269	67.263466
281.131134	23.156494
282.147888	50.246063
282.392517	10.208877
300.144745	31.838366
337.191803	50.028091
397.230927	28.001759
441.217072	309.456665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227438
PEPMASS=477.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VERAPAMIL [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227438
SCANS=15955
159.043686	16.209991
233.157074	13.787109
477.264801	11.295931
477.271637	323.049561
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227439
PEPMASS=455.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=VERAPAMIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)cc2)C(C)C)cc1
INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227439
SCANS=15956
44.049408	239.669952
45.033298	87.594559
55.017925	124.108841
57.033749	132.761307
58.065041	2150.515869
58.070107	36.516315
59.048431	57.794605
65.038467	162.166168
70.065369	56.287979
72.081772	30.148083
77.038742	663.762634
79.054565	1973.702637
80.050835	85.031013
84.080933	957.307617
86.095711	249.266342
90.04612	179.730225
91.054337	529.343567
91.059433	75.875511
92.06337	119.851242
93.07122	66.480598
94.065338	105.341408
94.077347	97.974396
95.071632	53.856228
95.084656	196.751801
96.080971	537.154968
103.054314	1924.594971
103.065453	100.98214
104.061836	206.736481
105.032272	57.012402
105.069702	5753.648438
105.078888	98.080238
105.084763	49.440655
105.210388	11.709227
106.064049	74.731026
107.04908	894.192444
107.059402	72.502594
107.085205	143.883591
108.083473	113.452545
109.064606	195.78653
110.096268	158.785004
117.069092	66.449356
118.041344	1088.8573
118.051453	41.152294
119.054268	75.896027
119.061371	61.852791
120.057076	1254.222534
121.064705	1654.685425
121.077408	12.238179
122.037605	47.200867
122.09697	465.515533
124.052643	160.066406
131.049362	467.130768
133.064987	3010.539795
133.076584	88.484711
134.072433	3479.359131
135.043945	2363.845459
135.090332	65.273216
137.059158	477.076111
137.095291	166.7603
138.09938	75.181328
146.073822	172.294876
149.05983	342.796539
150.067581	13607.245117
150.081085	115.177681
150.090698	46.414783
151.08432	153.848709
151.488953	10.558712
151.793457	23.459713
152.081924	295.132965
152.090088	38.592896
163.076004	68.273224
164.082748	248.045242
164.976776	47.041271
165.091095	41519.902344
165.1064	283.482574
165.113968	23.146997
165.395523	11.27407
165.620926	26.220423
165.739197	13.609955
166.147766	12.439682
166.217499	20.333885
167.102676	78.702507
172.086136	59.023125
174.104492	12.052161
175.075272	29.484663
176.070557	122.095184
177.091385	773.497864
177.101059	58.494781
179.109055	52.262341
186.091461	102.990959
187.098602	171.424622
191.108353	93.835228
217.109009	103.808891
218.115433	294.179596
218.130676	54.917961
230.11467	33.084206
233.150253	50.813496
233.158142	76.581482
234.14859	50.111172
243.137894	138.206604
245.141434	46.573185
260.164124	2358.966064
261.159851	1395.56604
261.181458	35.260979
264.195404	27.005985
291.207489	83.942467
303.206482	10178.811523
303.230103	36.272976
305.232361	19.988382
317.226898	42.64901
441.268555	41.558411
455.291443	4811.682129
455.312958	157.557404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227440
PEPMASS=362.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glyfoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O
INCHI=InChI=1S/C18H19NO7/c1-19-11-8(6-7-9(20)15(11)23-2)13(21)10-12(19)16(24-3)18(26-5)17(25-4)14(10)22/h6-7,20,22H,1-5H3
INCHIAUX=IHSANOPPEBGTGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227440
SCANS=15957
74.929489	11.232672
84.959373	35.787186
189.036667	45.024189
189.042603	82.718246
190.046951	35.109131
205.073761	37.06337
215.058105	140.236588
218.045456	31.423161
243.053116	60.797199
245.070816	18.955904
246.040344	44.268845
246.068832	16.876358
260.053925	94.512779
271.046143	231.634781
274.03009	76.407188
286.069946	124.204857
288.053375	57.39394
289.059662	160.011337
299.033722	81.346107
299.039185	17.571684
299.047089	99.143959
300.080017	29.51866
300.08783	110.784424
301.10141	67.449501
302.029602	385.694336
302.065155	123.449326
304.080383	83.156906
314.066284	1195.796875
314.070465	18.420664
315.06543	11.963749
316.048828	16.077444
317.042725	65.926529
317.048462	47.126453
317.053436	1465.120972
317.060791	30.018919
317.089264	248.653534
328.078918	105.048607
329.079651	62.725086
329.088379	160.710678
329.095825	60.566792
332.034607	31.256475
332.042114	23.425173
332.051575	28.497307
332.06015	87.550522
332.064819	36.850197
332.076874	17689.673828
333.07077	28.483585
334.076752	24.628098
346.090546	91.919464
347.099701	4576.65625
347.115021	46.670525
347.125793	106.594795
348.085876	47.054348
348.093994	33.235027
349.099487	23.988525
362.111938	17.852591
362.124054	2451.033691
363.135864	28.249348
363.149261	12.409659
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227441
PEPMASS=442.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13316041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(c2ccccc2)c2c(cc(OCCCc3ccccc3)cc2)C1=[N+](C)[O-]
INCHI=InChI=1S/C28H27NO4/c1-3-32-28(30)26-25(21-14-8-5-9-15-21)23-17-16-22(19-24(23)27(26)29(2)31)33-18-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-17,19H,3,10,13,18H2,1-2H3
INCHIAUX=WLPQARRSLMNKTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227441
SCANS=15958
91.054298	27349.117188
250.086853	2825.938477
278.080872	4825.334961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227442
PEPMASS=448.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aripiprazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCc2c(cc(OCCCCN3CCN(c4c(Cl)c(Cl)ccc4)CC3)cc2)N1
INCHI=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
INCHIAUX=CEUORZQYGODEFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227442
SCANS=15959
42.034035	124.647545
44.04958	405.635468
55.01791	781.038635
55.054577	878.985657
56.049603	1425.321411
69.070358	366.182312
70.065247	1379.290771
84.080734	884.176514
91.054123	295.780975
94.065163	122.404999
96.081184	319.622437
98.085266	182.776703
98.096405	6309.82666
98.115898	42.540424
106.065063	314.969971
110.060188	26.126953
110.094795	69.619469
112.11232	135.485123
117.055275	229.097855
118.064751	931.960571
120.044868	198.631516
120.080994	392.382294
122.056084	53.456627
122.061317	121.777611
133.06369	108.272865
134.060104	192.423126
146.060394	1670.795654
148.075439	1207.465942
152.026688	311.168335
153.032974	805.45343
162.05748	79.585136
163.099106	71.210556
164.070938	1384.717285
165.068115	49.179508
171.97052	217.528625
173.985657	135.243744
174.066833	221.84642
176.05307	74.464355
176.070694	5335.112793
176.084686	78.141541
188.002533	868.437439
190.000336	353.609955
200.003357	259.938324
201.999481	34.250416
207.065033	80.892998
216.032715	120.797737
218.117798	2848.930664
228.020996	279.041962
243.045502	826.490845
245.043259	228.710754
285.09198	11367.875977
285.111206	113.315826
287.089661	3522.802734
287.097107	31.44998
287.864349	20.353848
297.264587	11.399931
448.15509	4364.202148
450.201538	40.703865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227443
PEPMASS=331.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SQ109 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
INCHI=InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3
INCHIAUX=JFIBVDBTCDTBRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227443
SCANS=15960
44.049812	124.718414
67.054192	339.132477
69.070023	998.985962
79.054222	347.276733
81.070534	1477.036621
93.067596	142.533478
95.085968	717.781677
135.116898	938.412354
137.133301	78.304115
178.158463	865.525513
195.185852	351.284973
331.310211	87.118744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227444
PEPMASS=551.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227444
SCANS=15961
81.016701	35.650864
84.959053	21.629835
120.043854	14.760791
284.13324	15.239024
295.148956	12.701476
302.114899	94.199776
302.124786	19.297499
426.214935	16.187582
493.160278	18.688866
494.242584	1079.400757
494.257172	11.297365
494.281342	16.052229
494.977875	10.538479
495.238647	163.273819
551.280029	10.522606
551.300537	227.453293
552.283142	31.49102
553.313477	18.814615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227445
PEPMASS=529.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tabimorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C(Cc1ccccc1)N(C)C(=O)C(Cc1cc2ccccc2cc1)N(C)C(=O)C=CCC(C)(C)N
INCHI=InChI=1S/C32H40N4O3/c1-32(2,33)19-11-16-29(37)35(4)28(22-24-17-18-25-14-9-10-15-26(25)20-24)31(39)36(5)27(30(38)34-3)21-23-12-7-6-8-13-23/h6-18,20,27-28H,19,21-22,33H2,1-5H3,(H,34,38)
INCHIAUX=WURGZWOTGMLDJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227445
SCANS=15962
31.565441	10.398585
39.022919	113.60894
41.039047	230.079651
42.035145	129.997879
50.114716	14.425721
54.920891	12.850848
56.355263	16.848707
57.859501	18.635614
57.940762	29.941793
58.000114	23.784134
58.051655	17.096827
58.065342	17153.501953
58.070202	29.533592
58.074196	99.241737
58.291161	11.490255
58.505257	10.766645
58.535542	17.398691
58.553581	10.925189
58.910549	18.994101
59.062408	99.306435
59.071697	30.026278
60.118702	14.688119
69.03347	3539.0271
69.044868	38.673523
74.060135	33.170643
79.054573	33.120506
81.069839	44.243828
84.082588	34.95224
91.054146	25.54019
109.065216	76.65992
110.060188	29.655519
134.096283	250.132324
141.069763	187.379898
143.087463	118.898979
151.081543	20.979879
153.069504	473.634583
155.084991	71.084885
169.08699	50.45816
170.092346	29.857441
179.085342	57.462845
181.063446	115.916382
182.096252	38.483822
184.028198	16.237225
184.08786	32.980274
184.099869	74.594406
184.111877	21607.113281
184.122147	123.321274
184.130051	140.820038
184.160583	22.10807
184.22963	11.043628
184.253159	11.415923
184.283936	21.60549
184.93129	18.885403
185.105927	90.588623
185.14975	18.045555
185.157623	17.808701
185.169312	11.798266
185.273331	12.192445
193.100845	12.552338
193.133987	125.532051
194.09613	703.509888
194.104919	18.699759
195.077805	28.903868
195.103821	33.607044
195.115479	87.338806
195.11998	62.371181
196.119553	48.305431
210.091064	95.333176
210.886887	10.355732
212.106995	3332.894775
212.117157	50.014065
212.127441	25.264795
212.528183	10.76298
213.099701	25.142065
219.103577	22.618967
221.096176	34.718189
234.128265	80.035622
235.131638	18.917049
252.127472	22.659201
252.138275	11023.917969
252.154465	14.707288
252.1595	63.106163
252.168213	20.166264
253.15535	24.502491
254.139664	42.714539
262.124054	39.230412
280.133087	6752.452637
280.146454	63.627258
280.156586	32.778278
280.164246	18.161123
281.148407	28.13809
292.170013	24.908373
300.147217	35.740379
301.14502	19.139923
441.218689	233.005997
441.233765	28.389521
453.026978	14.670895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227446
PEPMASS=362.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glyfoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)c2c(c(OC)c1OC)n(C)c1c(ccc(O)c1OC)c2=O
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INCHIAUX=IHSANOPPEBGTGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227446
SCANS=15963
162.055008	66.266113
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185.049179	21.092995
187.061813	101.139481
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274.041412	42.50967
283.082275	36.249958
286.070496	116.430534
289.054138	26.869772
290.057831	56.485153
296.055389	20.33074
299.037994	107.082428
299.045471	87.934265
301.098175	57.803524
302.029541	51.508087
302.065643	70.330536
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304.081268	107.172691
314.06427	1166.054199
317.054138	1593.605469
317.064972	70.511887
317.090393	91.635361
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329.087769	218.926514
332.058258	164.439285
332.064148	22.110836
332.076538	16587.326172
332.09201	56.093113
333.070129	73.29454
333.091187	26.169174
333.291565	23.696819
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347.099701	4661.910645
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347.124054	27.783636
348.091827	31.491276
351.756012	13.178807
362.123352	2009.688232
362.150787	32.756424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227448
PEPMASS=442.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13316041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WLPQARRSLMNKTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227448
SCANS=15965
42.034847	126.0
52.506088	11.0
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250.089127	125.0
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261.242249	11.0
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296.092041	339.0
324.120605	324.126862
352.17099	170.0
366.152405	114.0
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396.162933	88.0
414.174011	200.777771
414.264801	11.0
424.939362	11.0
428.898438	11.0
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443.201904	166.0
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526.37793	11.0
560.300232	20.0
576.238281	11.0
582.331909	11.0
688.006042	11.0
688.022522	11.0
755.291809	11.0
793.399719	11.0
828.462524	11.0
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988.266052	11.0
1051.354858	11.0
1128.308105	11.0
1195.152344	11.0
1237.37085	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227449
PEPMASS=297.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propizepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YFLBETLXDPBWTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227449
SCANS=15966
51.023483	136.581909
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252.051224	23.484507
252.113647	98136.78125
252.132401	2515.335449
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252.370117	17.736061
252.572784	49.839554
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252.864441	26.995378
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253.414886	15.145695
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253.517578	19.66271
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253.709625	20.745838
253.920837	24.110401
254.009979	30.907946
254.59845	29.372387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227450
PEPMASS=374.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1
INCHI=InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)
INCHIAUX=IMYPSTHZBIWMNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227450
SCANS=15967
26.567501	41.548733
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374.19754	772.178101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227451
PEPMASS=561.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deferoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UBQYURCVBFRUQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227451
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562.343384	43.237709
563.383362	45.125919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227452
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227452
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315.145203	947.28009
398.181396	338.600433
445.192139	110.926643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227453
PEPMASS=466.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lometrexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1
INCHI=InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227453
SCANS=15970
337.127838	1010.722961
339.546234	17.72723
466.167511	595.124939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227454
PEPMASS=434.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20041902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C
INCHI=InChI=1S/C21H23N9O2/c1-3-4-10-29-17-18(26-20(29)28-9-5-6-14(23)12-28)27(2)21(32)30(19(17)31)13-16-15(11-22)24-7-8-25-16/h7-8,14H,5-6,9-10,12-13,23H2,1-2H3
INCHIAUX=YNDVTDKMXMMQIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227454
SCANS=15971
41.039074	106.84935
42.033512	174.489792
53.039574	254.14415
55.053997	180.240097
56.049217	1003.632874
67.054192	180.445602
68.048935	238.738174
69.04422	530.021057
69.056488	92.687729
70.06498	302.798828
77.037354	122.689171
79.05394	293.49881
80.049202	348.802917
81.043724	89.786842
82.065506	529.783142
84.064621	87.472893
84.08078	1264.212036
91.028244	85.374832
91.054466	281.018921
93.068756	94.183815
94.039459	151.152542
94.06472	605.514832
95.050705	171.435425
95.059608	236.456772
97.039314	270.843567
98.084419	64.47216
99.088699	80.198219
105.044884	78.139511
107.061409	136.826706
107.072784	100.7481
108.044693	60.374081
108.055634	279.304565
109.077057	632.472473
118.029877	98.512833
118.039619	78.324226
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120.0429	245.790955
120.054459	170.749176
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121.075951	1283.338867
121.088524	97.699875
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123.081383	211.878342
124.074173	205.6138
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133.040375	93.806557
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134.070496	85.377823
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135.065491	314.949066
135.078979	477.203583
137.046432	66.197746
137.082718	288.634216
138.028244	179.3853
138.053574	127.375618
144.054214	68.217125
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148.061325	140.320908
148.086716	237.299576
149.044235	66.727417
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149.080902	192.005295
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159.081039	285.864899
161.082916	229.206421
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163.097595	405.504395
165.075455	432.063141
165.08577	62.829998
170.07251	135.59256
174.065948	211.849106
174.090012	64.315269
175.098007	1022.95459
176.105621	1864.415527
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184.062561	87.276825
185.107193	70.629272
188.119232	195.357803
191.092926	327.790588
194.06485	131.686279
200.114685	109.404556
201.077179	83.595558
203.092163	536.503784
204.100372	1127.213501
205.100555	170.229645
214.120804	93.473434
214.13382	114.672791
217.110352	64.178215
228.115158	83.825554
229.112625	425.051117
229.144547	1163.972656
232.120361	131.478378
243.125168	81.215179
245.091141	130.18251
246.098511	523.483032
247.107117	128.297256
252.089096	175.946274
255.112961	78.218033
255.142227	87.388557
255.149185	73.098419
257.139679	2661.744629
263.124542	907.319214
268.095215	155.002136
270.096375	130.109436
274.167633	170.141312
282.100494	212.27916
284.113068	341.768341
291.100281	128.417847
297.09613	339.62796
299.138123	502.011322
305.121307	75.485382
306.110077	64.864616
309.096863	105.25518
309.108307	343.400146
311.10022	250.31987
312.109009	2618.185303
313.107971	268.457397
320.123322	73.534866
321.110504	79.472641
322.144623	435.045898
324.107178	180.846695
325.117462	907.049927
326.123688	1335.446289
334.104675	885.483398
336.113312	131.296982
338.125092	410.265656
347.117554	56.237301
349.120239	89.021446
351.131897	496.215179
352.138	1322.518066
354.158813	137.847336
360.157196	627.688599
363.131744	626.472473
363.146027	118.309624
364.139374	13848.701172
374.175323	526.637878
381.164673	2567.843262
389.142303	174.336945
394.174713	203.554749
401.151642	70.977829
402.156433	1066.460938
415.158875	55.982059
417.178314	7386.632324
434.204376	1937.835815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227455
PEPMASS=300.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Deoxy Saxagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2
INCHIAUX=CNEBXOWFQASQAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227455
SCANS=15972
56.049572	186.706009
58.065941	114.306602
67.054703	349.289093
69.069122	58.546432
70.065582	520.250122
72.080231	16.837927
77.038322	263.368958
79.053932	1009.171997
80.049446	66.512238
81.069572	261.486694
82.065559	32.634212
91.053802	1268.777466
93.069618	852.537598
94.064903	628.191406
95.086418	54.056038
105.069656	1487.296753
107.083946	182.496078
108.079865	102.666779
109.087852	85.139854
119.085419	1797.262207
121.101273	449.265991
122.095551	86.273857
135.116211	55.008396
147.116089	410.838898
164.041245	83.050697
164.116333	56.79995
164.143524	62413.082031
164.158234	498.609924
164.23381	15.143216
164.330185	32.079243
164.516251	24.269365
164.52449	35.82082
164.9095	11.749846
164.94783	10.649804
164.970612	18.373508
165.002975	22.809631
165.078476	24.024435
165.358246	23.983894
165.880341	11.426353
165.919693	13.557869
283.180511	313.62616
300.206451	533.838806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227456
PEPMASS=421.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227456
SCANS=15973
33.486206	34.63419
39.023338	53.490429
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60.0448	336.720306
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68.049011	179.222534
72.99884	230.081177
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103.054405	910.798523
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117.07029	634.961304
118.0653	277.174744
119.086197	90.507393
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127.051712	170.987762
128.062408	429.448669
129.063751	30.340267
129.069977	1238.196899
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132.074753	81.414902
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146.481308	29.671728
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146.84436	25.878426
146.855637	23.638746
146.944473	35.031799
146.989334	40.188099
147.00473	25.274065
147.04277	25.240133
147.061844	61.515121
147.090942	70.625832
147.146729	37.425995
147.228699	26.782137
147.266693	42.959179
147.298416	31.120211
147.498962	23.904119
147.648209	32.768196
147.827484	27.06251
148.097397	42.489571
153.025574	34.668247
155.042068	766.103027
156.045059	135.317383
156.990982	315.364838
159.054214	56.927776
159.096451	65.873932
162.110397	46.653183
163.05896	98.045357
164.060745	32.299015
169.07576	29.551109
170.061234	204.435638
170.080002	99.375488
174.018875	161.697159
187.087082	2673.509766
215.009766	634.087524
216.012497	79.415741
242.072922	47.859379
275.044098	130.284775
360.098938	355.013611
360.103455	25.520037
361.106995	77.010292
362.089966	110.712631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227457
PEPMASS=443.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227457
SCANS=15974
58.066071	110.656731
68.050041	325.867615
91.054665	65.837227
94.064545	54.786636
104.048462	87.565773
115.05471	50.246128
117.070724	86.208969
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144.080414	558.711548
146.096283	948.947571
146.108582	14.088276
161.106857	102.143265
236.987549	76.209213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227458
PEPMASS=402.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fumitremorgin C [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1
INCHI=InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3
INCHIAUX=DBEYVIGIPJSTOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227458
SCANS=15975
57.070511	71.814827
73.027756	24.116852
171.138107	106.117798
175.049194	27.569172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227459
PEPMASS=380.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fumitremorgin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1
INCHI=InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3
INCHIAUX=DBEYVIGIPJSTOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227459
SCANS=15976
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226.122757	8186.032227
226.135727	103.456459
226.154129	34.159843
227.080688	532.768372
227.08844	40.54908
227.120728	106.139885
238.115967	119.240875
238.123398	934.155151
239.117599	72.179459
240.120621	78.793221
251.094925	234.406387
253.133133	154.424271
255.075867	153.340744
255.112625	31.805176
255.14888	3235.124512
255.162674	49.920238
265.132446	37.963448
266.110352	41.359097
266.117523	1248.430664
266.126862	31.551691
266.13269	31.117336
268.144226	120.530571
269.129761	35.781231
280.140717	34.985977
281.131744	235.087341
283.143768	179.253784
296.103119	93.63578
296.131195	68.679321
296.139038	1426.621826
296.155609	38.478432
297.134399	42.653751
311.127197	300.684967
312.126495	31.367973
324.121216	84.95871
324.134521	3002.159668
324.154175	58.453083
337.143524	144.223404
337.151642	45.227619
352.200745	183.82431
362.185242	40.829311
380.19751	744.843384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227460
PEPMASS=420.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-7158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(C(=O)Nc1c2C(=O)c3c(ccs3)CS(=O)(=O)c2ccc1)C(F)(F)F
INCHI=InChI=1S/C16H12F3NO5S2/c1-15(23,16(17,18)19)14(22)20-9-3-2-4-10-11(9)12(21)13-8(5-6-26-13)7-27(10,24)25/h2-6,23H,7H2,1H3,(H,20,22)
INCHIAUX=NAFSYPCVPLWHFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227460
SCANS=15977
97.010551	8641.402344
97.021271	79.47599
113.021355	113.095062
280.007812	194.547501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227461
PEPMASS=328.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glysobuzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
INCHI=InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)
INCHIAUX=LZCBNYVJTNCPDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227461
SCANS=15978
39.023575	215.36554
42.034214	87.823578
43.02943	195.473877
43.033802	68.363251
45.873047	19.95575
51.023129	837.523865
53.038471	83.80484
55.029305	90.7994
55.054005	146.722656
56.036964	251.748978
56.049797	85.128685
58.995754	163.349289
59.99102	123.429718
63.022198	283.178253
64.030655	789.068909
68.050179	304.401917
69.045158	109.267944
69.069542	80.680267
70.064705	76.116493
72.99749	170.609222
75.000511	146.519287
77.030663	31.299118
77.038544	28136.066406
77.045212	64.881714
77.049721	57.143459
77.058876	16.432692
77.807823	19.862062
78.088371	17.873978
79.054466	2593.131348
79.06218	40.275238
80.053162	55.940071
82.06456	384.466095
83.060692	88.211479
84.080742	48.845016
92.013512	59.55312
92.025604	13124.366211
92.033981	93.802376
92.038918	142.481094
94.065323	34.671284
95.04879	2831.062744
95.055672	62.160801
97.993317	47.076603
98.083412	376.66214
100.02153	55.536522
101.041954	469.054932
105.045212	517.997986
107.048965	11508.386719
107.060371	69.565819
107.118225	13.772099
108.788437	15.01359
114.012138	193.209793
115.020218	786.87915
115.028557	107.699471
123.044228	9353.02832
123.052734	100.956932
123.059265	176.246628
124.087097	213.456497
125.059296	801.284912
129.035721	157.118729
135.055054	4444.81543
135.064697	19.703209
140.030838	54.762447
141.049408	52.898968
142.044647	231.562042
157.067322	1410.767578
171.011414	9166.59082
171.024124	68.382507
171.555161	17.114687
173.006195	27.72776
220.020966	626.869812
328.078217	2163.442383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227462
PEPMASS=445.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(-c1ccc(Cl)cc1)c1cc(=N)c(Nc3ccc(Cl)cc3)cc-1n2
INCHI=InChI=1S/C25H18Cl2N4/c1-15-2-11-24-22(12-15)30-23-14-21(29-18-7-3-16(26)4-8-18)20(28)13-25(23)31(24)19-9-5-17(27)6-10-19/h2-14,28-29H,1H3
INCHIAUX=WJIYSZOHRQFNRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227462
SCANS=15979
138.022766	83.067764
195.090683	181.914581
299.131042	107.9384
303.070221	96.0
308.094543	100.37413
409.121948	668.379944
409.153625	43.668995
418.091278	274.935181
444.085114	145.583572
445.08197	435.050262
445.098633	21662.332031
446.508331	19.969198
446.556122	13.404928
446.725403	21.012321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227463
PEPMASS=353.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Roxadustat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2cc(Oc3ccccc3)ccc2c(O)c(C(=O)NCC(=O)O)n1
INCHI=InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
INCHIAUX=YOZBGTLTNGAVFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227463
SCANS=15980
65.038643	376.478668
77.038872	302.351013
89.038757	31.324745
91.054092	185.761124
93.034203	389.68811
102.045952	361.937408
115.055519	60.575001
116.049652	615.458496
128.049377	107.737221
129.05719	858.112183
145.052338	75.220016
152.06012	73.00045
165.070328	100.844353
181.061035	52.206928
194.095764	44.150589
195.079849	686.069946
195.097931	70.94873
222.091156	2849.220459
234.090118	70.183052
250.086609	5022.965332
268.09787	1220.242554
278.081543	3246.828613
279.077087	22.930113
279.100922	126.606346
296.092743	192.20694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227464
PEPMASS=468.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162706 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1
INCHI=InChI=1S/C25H29N3O4S/c1-3-8-22-13-14-23(27-33(31,32)18-20-10-5-4-6-11-20)25(30)28(22)17-24(29)26-16-21-12-7-9-19(2)15-21/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29)
INCHIAUX=NSXDCWZYPQQUPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227464
SCANS=15981
54.033466	1334.603516
56.049561	188.629517
65.038483	4289.041504
77.038506	2581.962646
79.040802	190.455582
79.054298	2900.13623
80.049118	615.675537
81.045074	1087.56958
81.057648	512.489746
81.068817	207.911835
82.052307	365.603149
82.064606	416.753571
91.00074	264.393646
91.035324	361.159821
91.041824	416.526947
91.054848	443140.5
91.065613	30075.806641
91.136116	862.989441
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91.336929	1472.624756
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93.044456	257.861572
93.069672	2882.353516
95.035889	418.05365
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103.053574	1367.405396
104.061417	432.040192
105.044205	294.583313
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106.064522	1363.028931
107.060326	1395.815674
107.070229	277.837494
108.06839	1967.111328
108.080864	1420.417847
109.052338	685.709351
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120.068878	653.226501
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120.092293	238.126694
121.064697	6168.225098
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124.075745	415.258514
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132.079437	1402.448364
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135.091812	6448.302734
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138.078232	2120.123779
146.060852	374.600555
148.062927	607.104187
149.070908	7424.962402
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153.049515	307.31427
153.070557	188.415558
162.090958	540.856323
163.04985	3460.883301
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166.078293	359.039062
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169.076187	353.317474
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177.066025	3421.262451
177.103516	225.205185
180.093338	1004.563721
181.043808	925.366211
181.095428	257.438812
183.091995	348.726013
191.080811	1063.852661
192.08931	17707.787109
195.117004	2789.666992
196.099564	1036.813843
196.10907	240.928879
199.05307	733.406616
210.127151	221.349945
211.053452	189.49884
212.094879	249.73291
212.142288	357.891022
213.102203	3787.851074
223.122589	257.122681
225.138977	2262.00708
226.119919	226.966919
227.117264	456.25177
227.130341	309.049744
227.154648	1501.276733
228.156906	247.503998
238.124771	272.868347
239.048874	1370.773804
240.124695	198.178802
241.13356	2839.841064
242.141251	11280.166016
253.132462	541.862671
254.141434	228.581131
255.149155	32222.679688
255.169678	205.912903
267.149933	198.530502
268.15799	217.066345
269.163422	397.787476
283.144012	22367.294922
289.102875	808.556763
313.178284	2903.502686
347.105988	22129.994141
349.101654	539.178162
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227465
PEPMASS=338.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ufenamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
INCHIAUX=JDLSRXWHEBFHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227465
SCANS=15982
167.072189	1141.484741
195.067673	367.9198
244.056671	909.103455
264.062744	18403.005859
265.477386	44.394825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227466
PEPMASS=561.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=deferoxamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
INCHI=InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
INCHIAUX=UBQYURCVBFRUQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227466
SCANS=15983
42.134613	29.0
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100.039017	102.0
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165.095795	98.0
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183.111969	220.0
201.122284	333.0
229.102676	11.0
243.134857	1050.0
244.243286	42.0
244.997421	13.0
319.236023	535.0
401.240021	140.0
443.250275	64.0
561.360474	145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227467
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propizepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN1C(=O)c2c(nccc2)Nc2ccccc21)N(C)C
INCHI=InChI=1S/C17H20N4O/c1-12(20(2)3)11-21-15-9-5-4-8-14(15)19-16-13(17(21)22)7-6-10-18-16/h4-10,12H,11H2,1-3H3,(H,18,19)
INCHIAUX=YFLBETLXDPBWTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227467
SCANS=15984
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155.05748	113.131462
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167.06131	1142.426025
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170.058578	61.650604
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196.062958	14893.876953
196.085709	325.153137
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222.065994	3944.087158
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223.102203	71.16655
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236.080536	1044.603882
250.097992	287.158386
252.113586	57469.09375
252.133362	287.711334
252.807434	31.045712
253.26358	30.650602
253.752274	40.293056
254.518433	57.266125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227468
PEPMASS=434.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20041902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C
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INCHIAUX=YNDVTDKMXMMQIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227468
SCANS=15985
42.034359	173.664154
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257.141266	1530.835205
263.122223	246.112
271.103333	40.592159
272.113892	63.391483
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282.101624	80.3508
284.106903	57.614635
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297.092529	119.745872
297.098328	172.604889
298.132629	49.876221
299.136475	79.005386
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307.122772	61.1553
309.102264	66.462357
309.11142	313.466888
311.104126	64.993523
312.107208	1473.038574
320.149963	41.477882
321.131622	67.801521
322.141785	267.861725
323.098633	42.440979
325.116211	442.089874
326.122559	856.028259
334.104309	447.169678
335.096375	53.452759
335.138214	41.601097
337.152802	45.793255
338.123901	182.340973
347.109924	79.096321
349.118622	95.710213
351.131104	289.541809
352.138733	855.348572
360.155457	158.669098
363.130493	332.410156
364.139252	7910.664062
364.160339	127.311737
366.155029	180.179611
374.17392	496.46283
375.128723	47.587109
376.133636	70.67807
381.166077	1523.097046
389.147491	92.385124
394.170105	114.41008
401.148804	61.074749
402.156952	567.142456
417.178711	4414.866699
434.205566	1138.589722
435.216827	66.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227469
PEPMASS=444.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lometrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1
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INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227469
SCANS=15986
60.056843	205.463287
69.033661	64.29187
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105.03392	205.599274
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118.041206	72.401695
119.08429	121.196091
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135.055664	173.696671
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139.061386	4591.625
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143.085892	1025.712646
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153.080078	62.87389
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157.065186	56.192493
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160.053452	20.647112
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171.080826	155.754974
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227.115921	47.612514
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269.139313	4012.361328
279.123871	484.441803
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296.147766	118.82959
296.717804	14.361408
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297.134583	29858.576172
297.15451	136.956879
297.931244	13.000081
298.167389	57.033951
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298.650085	21.105452
298.929901	10.813067
315.136017	65.457664
315.145416	3791.719482
316.155579	55.206104
398.181366	1108.002808
426.177246	570.237061
444.188049	2144.723145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227472
PEPMASS=443.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227472
SCANS=15989
94.064171	119.847008
118.066856	144.845474
144.080444	336.222656
146.0961	1212.927612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227473
PEPMASS=421.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227473
SCANS=15990
41.039749	47.482075
44.050003	131.750397
56.013329	188.814194
56.047928	47.612823
60.044319	209.909698
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148.228302	25.273794
155.041733	567.193481
156.992218	189.799194
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185.070114	14.22177
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211.056747	80.034477
215.003448	23.983515
215.008636	403.919769
275.045593	79.772644
360.095734	299.365204
361.099243	29.147448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227475
PEPMASS=380.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fumitremorgin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1
INCHI=InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3
INCHIAUX=DBEYVIGIPJSTOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227475
SCANS=15992
70.065445	207.074554
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132.044296	83.407013
156.085297	57.723038
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226.102921	46.896694
226.122314	883.425171
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238.122147	173.92691
255.148407	308.091461
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266.116089	113.716278
296.142059	141.104034
311.154327	18.413773
324.133514	350.382263
324.141632	58.705002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227476
PEPMASS=328.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glysobuzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
INCHI=InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)
INCHIAUX=LZCBNYVJTNCPDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227476
SCANS=15993
39.023506	30.709183
43.029091	63.888271
51.023235	163.095612
58.996864	73.883026
64.030647	55.559372
68.049644	107.196388
72.998779	40.292969
77.0177	50.778332
77.038658	4466.20166
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105.044296	80.798843
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115.021095	222.924667
123.044266	1278.792969
123.055885	43.08604
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135.055511	664.931641
142.045074	89.794701
157.066528	252.090302
171.010849	1509.943604
220.023041	130.902084
328.065399	22.003752
328.072571	72.250511
328.080627	346.05954
330.072327	20.094456
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227477
PEPMASS=445.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)n(-c1ccc(Cl)cc1)c1cc(=N)c(Nc3ccc(Cl)cc3)cc-1n2
INCHI=InChI=1S/C25H18Cl2N4/c1-15-2-11-24-22(12-15)30-23-14-21(29-18-7-3-16(26)4-8-18)20(28)13-25(23)31(24)19-9-5-17(27)6-10-19/h2-14,28-29H,1H3
INCHIAUX=WJIYSZOHRQFNRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227477
SCANS=15994
409.120117	207.860092
445.097809	6515.065918
445.12439	71.364708
447.095306	2084.189453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227478
PEPMASS=374.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1
INCHI=InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)
INCHIAUX=IMYPSTHZBIWMNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227478
SCANS=15995
41.038715	581.811584
43.017933	8326.198242
43.023956	226.370651
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45.033501	711.059021
55.018066	583.03656
55.054394	656.967651
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85.065132	341.439087
91.054482	5049.994141
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105.069916	2453.983398
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111.080177	557.987305
117.055939	382.720886
117.069366	528.407166
118.06514	40188.28125
118.078331	330.19632
118.809853	27.157454
118.850197	42.579193
119.04924	13977.487305
119.184586	14.087629
123.08091	228.404861
123.117119	241.948441
131.084549	92.473755
133.101028	772.723511
139.109955	134.104507
144.080215	339.671417
150.127777	142.316299
151.111404	1772.608154
154.06308	172.790054
166.124008	72.823814
170.09639	571.81604
172.073593	338.143829
172.111954	269.21225
174.091019	91.649017
184.108383	167.982666
186.091446	23530.554688
186.103897	171.947662
194.094925	106.683235
195.098022	191.071213
200.106812	2849.33667
202.123032	132.632141
210.128387	195.071213
212.106384	888.828491
214.122757	981.747498
224.143158	455.11438
226.122726	546.963989
226.160202	569.903442
228.134979	163.227737
229.145462	82.386131
242.152924	137.474228
250.158401	334.104218
256.168304	2696.108887
268.170776	6671.567871
284.165314	740.392761
286.180695	51290.066406
286.201599	442.107758
287.516968	21.824276
330.204193	500.633881
374.197449	735.536682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227479
PEPMASS=303.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ipriflavone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227479
SCANS=15996
43.056118	127.0
55.053593	81.0
1226.179932	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227480
PEPMASS=281.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ipriflavone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227480
SCANS=15997
37.007484	25.906372
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153.069809	3012.12793
153.078629	35.010612
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155.085449	2694.267334
164.062073	192.093582
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183.080368	5784.621582
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211.074265	592.690552
239.043808	32.540634
239.070557	59582.792969
239.088913	1175.439575
239.621292	17.211702
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239.885391	15.433174
240.055054	61.605896
240.266006	17.289858
240.394073	14.576016
240.4543	20.88002
240.46666	19.913599
240.483704	18.238319
240.541916	29.435089
240.698883	39.778187
241.457535	43.612415
241.665451	18.409966
243.179047	27.701256
281.11377	156.671799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227481
PEPMASS=468.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162706 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cccc(C)c1
INCHI=InChI=1S/C25H29N3O4S/c1-3-8-22-13-14-23(27-33(31,32)18-20-10-5-4-6-11-20)25(30)28(22)17-24(29)26-16-21-12-7-9-19(2)15-21/h4-7,9-15,27H,3,8,16-18H2,1-2H3,(H,26,29)
INCHIAUX=NSXDCWZYPQQUPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227481
SCANS=15998
39.022934	180.526886
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65.038269	1286.798218
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166.09523	91.912224
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177.066147	1004.035156
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181.038803	141.516541
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191.081589	325.112274
192.089676	5210.294922
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210.131149	81.034424
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213.101334	833.862976
223.126205	71.876717
225.137451	690.906555
227.116699	99.775482
227.154541	390.944733
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239.046997	253.997299
241.133881	1168.944946
242.141983	3670.949951
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253.131485	165.896729
255.149429	8191.724609
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313.179138	585.894714
347.106689	5137.589844
348.097595	159.947906
387.20459	54.078514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227482
PEPMASS=297.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Propizepine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YFLBETLXDPBWTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227482
SCANS=15999
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253.046341	27.366989
253.086304	26.594847
253.587158	26.468277
254.598618	37.848148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227483
PEPMASS=434.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20041902 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C
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INCHIAUX=YNDVTDKMXMMQIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227483
SCANS=16000
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417.178223	4957.549805
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417.235443	42.741806
434.205841	1123.472412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227484
PEPMASS=420.019
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-7158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)(C(=O)Nc1c2C(=O)c3c(ccs3)CS(=O)(=O)c2ccc1)C(F)(F)F
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INCHIAUX=NAFSYPCVPLWHFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227484
SCANS=16001
80.948502	39.787598
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113.020126	88.701279
171.023666	68.194534
220.493805	11.257319
280.01123	67.416977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227485
PEPMASS=466.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lometrexol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1
INCHI=InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227485
SCANS=16002
336.146088	137.806915
337.126312	2015.712769
467.171844	196.452225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227486
PEPMASS=444.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lometrexol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c(NCC(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C2)[nH]1
INCHI=InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)
INCHIAUX=ZUQBAQVRAURMCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227486
SCANS=16003
60.056049	274.276367
91.053955	784.149231
97.040611	238.23703
105.032944	423.186035
105.069649	1677.725952
106.063812	124.043289
107.049271	1355.530396
115.054001	96.937721
117.067879	278.470459
124.050682	175.084091
127.060493	178.656372
128.063278	215.584564
139.061752	3618.037842
143.085892	860.534424
151.060425	522.414001
163.060577	685.381592
164.062378	36.044506
165.076721	1257.8479
167.085571	150.370346
171.080154	68.685432
176.070053	306.828339
177.07692	3471.115723
179.093216	68.249329
215.095215	71.279198
229.101624	147.884827
255.114426	85.618233
269.140076	3615.164795
279.124176	496.625153
296.150421	111.859978
297.094116	46.139729
297.134766	29206.308594
297.154816	238.271591
299.130676	90.27179
315.145538	3466.794434
398.181549	1425.367554
426.17868	384.341522
444.188568	2185.53418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227487
PEPMASS=421.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227487
SCANS=16004
41.03828	61.655251
42.042313	28.860275
56.012642	169.875824
60.043869	79.968254
62.059956	85.87851
68.049957	314.173981
69.034355	33.492188
72.999176	116.941704
74.005775	200.625198
77.038887	497.148285
84.043671	61.785599
91.053726	238.146408
92.049156	103.633331
103.05397	603.731689
104.016693	46.876686
104.049034	1669.692017
105.070267	146.376953
108.022812	52.701557
115.053879	110.12011
116.050362	62.073681
116.05751	28.984148
117.069283	331.514282
118.06189	110.386368
119.062393	33.785587
119.084435	64.276291
120.04422	255.779083
127.054695	49.462296
128.061905	176.695358
129.045227	58.26347
129.069305	526.994507
130.027695	55.307247
132.080414	38.907074
135.033966	33.469681
140.029465	64.634422
142.066681	72.468407
143.070786	50.72937
144.080673	1169.368164
145.968765	30.285467
146.058258	99.198311
146.076447	34.864304
146.081665	99.307472
146.096512	68659.109375
146.110733	396.782104
146.123825	14.613008
146.195343	23.035076
146.294296	27.533417
146.448593	36.909203
146.456253	20.858358
146.486099	10.450585
146.542145	42.777821
146.690796	12.102313
146.758972	25.995232
146.816589	19.282541
146.862137	21.956442
146.911301	20.010723
146.948959	23.905321
146.968002	27.341948
147.032867	34.657257
147.067734	16.947441
147.088974	44.279713
147.120804	18.093332
147.143982	10.200958
147.150269	11.930425
147.255951	28.554104
147.341415	22.558645
147.742706	16.630337
147.97612	22.038754
154.035599	44.706085
155.041321	421.779388
156.993118	219.51712
159.056351	48.84267
161.109573	86.833008
163.059143	116.259659
169.076675	78.81543
187.087509	1220.502441
188.187561	17.986473
215.008255	215.69812
275.044891	147.96254
283.108917	43.437477
360.097626	239.043839
361.101654	53.341328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227488
PEPMASS=443.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filanesib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(C)C(=O)N1N=C(c2c(F)ccc(F)c2)SC1(CCCN)c1ccccc1
INCHI=InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3
INCHIAUX=LLXISKGBWFTGEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227488
SCANS=16005
41.038025	24.497032
58.06514	66.445366
68.049034	95.161125
77.038971	37.442005
91.053703	91.770317
94.066368	18.89575
117.069252	74.89756
144.080673	189.986496
146.095978	715.121521
146.103195	25.118467
161.107254	39.917843
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227490
PEPMASS=380.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fumitremorgin C [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)c1c([nH]2)C(C=C(C)C)N2C(=O)C3CCCN3C(=O)C2C1
INCHI=InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3
INCHIAUX=DBEYVIGIPJSTOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227490
SCANS=16007
41.038776	40.535969
67.054054	46.763287
68.05027	28.461025
69.070122	125.324501
70.065109	367.56604
79.055687	88.387321
82.064835	48.61702
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108.081642	48.573215
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125.070137	117.689507
129.057709	23.676409
132.043961	100.985992
132.054306	13.160698
132.079147	30.315613
136.074646	29.899996
145.053192	141.102142
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154.065048	81.595131
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156.073074	83.942566
157.051926	63.256378
160.075516	482.491302
168.072906	17.567505
168.08226	110.699768
170.061935	49.004822
172.074158	66.016716
180.079742	69.590706
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183.10318	98.885109
184.062988	162.565964
184.073151	30.071905
184.123032	16.26211
186.078583	54.960926
191.117432	28.386518
194.098175	33.849106
195.111862	22.506186
196.063873	16.827173
196.077423	92.229095
196.08934	11.635034
197.070908	86.985352
197.082596	369.924255
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199.086227	1054.227295
199.098465	92.157913
200.067917	42.783966
200.072495	95.808289
202.075684	14.789776
207.10228	44.642948
209.083344	37.570248
210.091125	104.171677
211.088013	24.254522
211.098389	280.474884
212.070358	40.185162
212.089859	52.990326
212.09491	56.548481
212.107071	2483.556641
212.118256	70.771645
213.105179	192.706131
214.072388	23.979839
214.121933	133.800262
214.128006	20.100349
215.081558	55.69165
223.099503	13.981604
224.107376	129.010681
226.122284	2520.039307
226.133804	30.533125
227.079208	60.721062
227.083817	114.003143
227.118576	58.781284
227.140335	30.223589
228.139481	295.791016
238.08432	20.283203
238.120972	177.13205
240.140228	27.94463
241.132294	28.218193
251.09407	152.058136
255.075928	40.465027
255.148849	908.865906
266.116791	287.461517
268.144012	21.434885
280.14505	24.443705
281.12854	15.960131
283.146301	15.829049
296.131897	96.01519
296.140991	492.56662
296.15802	18.151751
297.105377	11.652516
311.126862	156.449341
324.133484	779.669983
337.13858	59.127773
352.199219	89.426651
352.204865	25.727324
362.181274	15.784741
380.196899	100.632278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227491
PEPMASS=328.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glysobuzole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
INCHI=InChI=1S/C13H17N3O3S2/c1-9(2)8-12-14-15-13(20-12)16-21(17,18)11-6-4-10(19-3)5-7-11/h4-7,9H,8H2,1-3H3,(H,15,16)
INCHIAUX=LZCBNYVJTNCPDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227491
SCANS=16008
51.023319	221.371201
51.029335	59.350357
53.038071	61.049549
55.028763	74.266457
58.995399	44.811279
63.021919	119.905403
68.049019	188.289093
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73.99601	23.151789
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92.025803	4744.893555
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95.048981	783.734253
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101.043915	57.958515
105.044403	194.503342
107.049126	3518.333252
107.741562	17.801491
115.018845	374.75705
123.043854	2929.180908
125.056808	35.152958
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142.043137	202.598282
157.066437	375.902374
171.011551	2173.092285
171.02243	45.186272
220.022385	314.308167
328.074921	401.736603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227492
PEPMASS=374.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NS-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-c2nc(CCCCC3COC(C)(C(=O)O)OC3)c(C)o2)cc1
INCHI=InChI=1S/C21H27NO5/c1-14-8-10-17(11-9-14)19-22-18(15(2)27-19)7-5-4-6-16-12-25-21(3,20(23)24)26-13-16/h8-11,16H,4-7,12-13H2,1-3H3,(H,23,24)
INCHIAUX=IMYPSTHZBIWMNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227492
SCANS=16009
39.022694	161.877991
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43.01807	7894.436523
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197.118729	16.850788
199.097717	49.651917
200.106613	2427.498535
200.145081	86.22509
212.106415	1766.293335
212.142578	46.321064
213.152954	145.551971
214.122314	484.830353
224.143799	1291.130371
225.130981	25.562719
226.122177	222.520248
226.159988	468.912231
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240.139435	86.204529
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253.145325	238.700134
256.170197	2344.097412
268.170227	5835.480469
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286.180695	45725.976562
286.194885	19.722086
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287.173248	132.929977
287.296173	30.263721
287.435394	46.240158
287.483276	17.493479
287.87851	28.264574
328.187988	225.855087
330.207855	536.200867
356.177521	53.222298
374.196899	501.603546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227493
PEPMASS=281.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ipriflavone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1cc2c(cc1)c(=O)c(-c1ccccc1)co2
INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227493
SCANS=16010
39.022694	132.314758
51.022671	425.25592
53.038708	317.27478
55.017796	2558.816162
64.59861	69.849068
65.038612	4180.350586
65.758614	19.981354
68.996971	982.233948
77.038628	4575.361328
77.044479	146.076782
77.752571	27.069429
81.033676	2702.26123
81.041168	45.835716
89.039917	315.137787
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281.11853	261.624878
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016227494
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349.100006	269.321716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227495
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227495
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227496
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=LDBDQDCZGRCZED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227496
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227497
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016227497
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227498
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SPECTRUMID=CCMSLIB00016227498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227498
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120.07975	107.587143
120.088562	101.041763
121.085625	101.801392
121.101837	60.508503
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123.060669	423.819855
123.068153	23.783079
130.077805	66.562424
132.094482	31.923195
133.101212	58.100906
134.097427	115.697517
135.118607	97.694
137.07695	157.028992
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143.08522	30.169701
145.10144	796.08374
162.128494	623.916626
165.107056	175.391861
166.10965	106.162842
182.044418	19.751062
182.055557	16.754198
182.095474	15.409061
182.123657	52.239521
182.133957	56278.636719
182.149796	405.506897
182.162338	49.200207
182.179794	15.422925
182.338806	18.582336
182.52626	58.316452
182.534729	33.708454
182.96138	17.663412
183.085342	10.586887
183.128128	138.720978
183.225449	28.552208
183.239975	23.887402
183.245438	22.040272
183.290009	26.257402
183.429382	14.622115
183.478165	10.808543
183.646439	16.828684
183.664444	13.314999
184.308365	23.138783
301.171021	55.838581
318.198456	479.406769
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227499
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227499
SCANS=16016
38.015327	106.624222
42.034172	140.710358
43.054676	677.145996
43.059807	109.087402
58.064949	397.435669
60.080746	1564.414307
65.038605	228.78653
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102.127419	11051.342773
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102.531372	61.335838
103.053917	141.647949
105.069969	2575.841309
114.127838	306.20224
115.05426	3813.056885
117.069618	1152.838013
127.05397	4149.791504
128.043411	117.184769
128.061813	32679.779297
128.283997	19.092382
128.888977	10.843946
130.078171	2530.354492
141.070633	1436.652466
143.085587	68158.929688
143.100037	806.139771
143.433868	51.421974
143.441391	20.0
143.643036	38.433205
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143.829651	64.428223
143.930084	16.797754
144.261902	35.098633
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155.058853	476.87793
174.127182	1359.727783
203.16655	309.666687
216.172745	96.872658
244.202606	237.848923
244.22612	42.804001
260.202576	104.866409
339.197205	93.890137
339.208893	8465.863281
340.198151	155.920883
341.391663	17.173534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227500
PEPMASS=387.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(1r)-4-(3-Phenoxyphenyl)-1-Phosphonobutane-1-Sulfonic Acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)C(CCCc1cc(Oc2ccccc2)ccc1)S(=O)(=O)O
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INCHIAUX=RCGCZPXSRLLKCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227500
SCANS=16017
43.018181	27.464933
53.039177	37.045059
55.05471	16.272549
71.048912	157.561523
77.038612	48.730621
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103.052254	26.082085
104.062645	48.04229
106.979492	11.424788
109.004913	26.529606
115.054489	51.862274
116.062325	106.0578
117.010132	91.795166
123.042824	16.510372
128.060806	21.4104
129.069366	151.930069
130.077362	268.090881
130.082703	22.599195
135.020325	213.794647
138.964233	10.544803
145.065216	27.152155
147.027802	28.157452
153.069916	33.105129
154.076782	28.214201
155.016205	16.925919
155.082077	36.115234
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165.069305	64.949745
165.07486	10.196215
165.127487	10.097081
168.056442	54.386368
181.066528	34.271236
183.074478	15.890319
183.080261	460.35376
197.096298	61.930759
207.07872	11.638361
209.097275	106.297485
216.992111	45.913723
221.097733	18.958281
223.111618	224.909332
253.103149	12.373672
269.062775	32.987862
287.08194	79.81263
289.089935	14.801044
292.088287	12.7115
305.090363	12.303111
305.095856	13.665568
306.097961	26.063103
369.057037	54.838127
370.068176	13.997827
388.070251	12.107197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227502
PEPMASS=302.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-934 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3
INCHIAUX=GOTJEXSHEQBBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227502
SCANS=16019
51.022163	73.465256
52.017941	53.756992
52.030815	146.23645
55.053482	61.573135
67.041023	91.45266
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77.038986	58.815975
78.033478	1075.96582
79.041153	1300.9021
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92.047585	42.170292
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105.043648	124.814178
106.063927	189.19606
107.060608	73.720741
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118.052589	64.865166
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120.045906	93.761703
120.080086	51.956352
121.038475	98.620918
128.060257	55.113308
130.052673	39.31768
130.067001	99.249123
131.059692	320.845337
131.073013	71.716003
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133.076233	1172.399414
133.087753	80.69162
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143.059464	82.029991
143.07106	48.545807
144.056107	101.340683
145.052338	33.568813
145.07547	35.816914
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147.089081	39.677349
155.061142	161.266342
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157.075027	132.616257
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168.067322	179.110657
168.080994	77.253014
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170.08403	50.143215
171.053253	28.557215
171.089142	27.543013
174.056122	34.009083
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183.049789	66.836174
183.055054	134.700104
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198.07785	90.135056
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223.0849	569.960876
224.08403	179.629349
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284.104065	342.245514
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285.111115	1419.3302
302.103455	32.286118
302.110718	147.967224
302.117096	163.720428
303.116089	38.379936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227503
PEPMASS=510.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12017979 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1
INCHI=InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3
INCHIAUX=KEXJLZMJVOTFOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227503
SCANS=16020
167.085983	112.416069
289.142761	33.781193
510.28418	59.687477
510.291504	59.362385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227504
PEPMASS=488.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12017979 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1
INCHI=InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3
INCHIAUX=KEXJLZMJVOTFOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227504
SCANS=16021
23.823046	20.956406
43.053627	40.501404
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56.048771	13.213062
70.064911	105.559105
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109.043709	248.536636
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268.03656	37.14978
268.05542	15.131766
268.1474	33.935799
268.469574	15.728819
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227505
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227505
SCANS=16022
59.04911	10487.523438
94.029037	231.523392
172.077271	69.798546
186.074112	185.976868
234.07843	171.69519
253.102066	188.45163
262.106537	413.802887
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419.17514	1896.075073
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429.161163	58493.703125
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431.776886	61.981575
431.861511	47.919029
446.196014	93.923637
447.085815	14.807757
447.171967	38086.1875
447.197632	128.503067
448.308777	10.143516
466.187012	277.572113
474.219757	7506.024414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227506
PEPMASS=514.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227506
SCANS=16023
52.273628	11.0
74.820229	11.0
127.542999	11.0
153.895782	11.0
195.258057	23.0
294.324463	11.0
389.759857	11.0
462.161591	20.0
469.146667	105.0
487.12442	11.0
518.650085	11.0
610.868774	20.0
611.847412	11.0
784.344055	11.0
859.760132	11.0
957.866638	11.0
1038.696777	11.0
1100.180664	11.0
1206.138306	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227507
PEPMASS=400.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teglicar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)
INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227507
SCANS=16024
38.016075	151.480774
38.021584	75.488815
39.023315	1213.562134
41.038708	3603.388916
42.033817	2366.953613
43.017658	324.141327
43.054253	4314.790039
43.461182	26.3144
44.012913	939.609558
55.054283	569.10199
56.049252	2744.769043
57.033203	2380.667236
57.04488	3703.197021
57.069752	12564.911133
57.078228	194.02504
60.044258	19524.134766
60.053085	116.3144
60.080711	3524.685547
60.910435	24.657871
61.039463	11670.898438
69.069412	293.636841
71.085297	5964.37793
71.098724	55.745079
82.028618	130.455719
83.084839	315.152039
84.044075	24514.099609
84.051315	210.58139
84.100227	23.34347
84.865456	11.457067
85.028358	72483.679688
85.03952	18829.255859
85.048218	256.150024
85.101028	2074.189697
85.301071	81.001343
85.446854	37.37254
85.698662	61.142666
85.861244	18.513865
102.054611	4650.053711
103.086052	246.807236
112.038872	57.059479
128.034988	144.774155
145.061279	870.273254
214.252441	4183.333008
214.264771	145.60376
239.246292	228.634171
253.263	81.400269
257.259125	69008.773438
257.27832	820.83136
257.724609	43.401608
257.734833	46.686939
259.394531	29.286673
275.269897	88.515205
280.26297	344.937531
281.259033	13153.796875
283.121674	44.570663
341.227966	49.482113
341.246521	99.771469
341.259216	149.117615
341.280762	82825.5625
341.302368	1475.113159
341.829712	85.832291
341.875916	91.488815
342.269623	235.778168
343.105408	29.513865
343.191315	20.943201
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227508
PEPMASS=433.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227508
SCANS=16025
119.085175	2855.803467
147.116852	14758.166016
165.070312	213369.15625
165.085007	8535.34668
166.077744	542512.4375
166.09314	34454.90625
166.833054	25.857988
167.141571	24.246153
193.075943	7228.79834
201.046661	536551.3125
201.063736	36770.289062
202.453568	10.990533
203.891495	24.340828
204.087662	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227509
PEPMASS=570.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emricasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)
INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227509
SCANS=16026
44.049679	90.0
112.063812	94.0
135.583908	11.0
191.084396	129.0
403.45932	11.0
433.13559	11.0
493.244446	12.0
666.098694	11.0
799.192993	11.0
913.535706	11.0
1100.659912	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227510
PEPMASS=592.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emricasan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)
INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227510
SCANS=16027
93.068405	25.634508
95.032089	24.210587
111.083351	10.770024
121.101273	56.94693
123.041153	40.77422
130.049454	23.556456
137.096878	36.946476
148.992065	15.151175
163.074432	15.42609
164.080719	26.388006
181.058792	15.845295
252.152527	12.799224
265.103882	20.999683
269.125824	317.103821
270.133789	23.927647
297.121857	33.783157
340.162567	39.247997
382.173889	331.311127
382.211182	18.608656
383.181427	46.338131
384.150085	78.037941
408.153595	14.272585
409.156525	30.0522
426.165588	20.109995
591.30658	14.024779
591.346436	20.118496
592.167053	318.607117
593.164429	19.765474
593.321716	17.685661
593.360291	24.321535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227511
PEPMASS=384.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227511
SCANS=16028
58.994614	271.498566
109.010269	1187.234741
135.024414	385.728668
137.041702	909.997131
202.082809	68.942352
232.059082	410.906677
383.2612	58.961567
384.123779	227.904175
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227512
PEPMASS=362.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227512
SCANS=16029
39.02253	155.312988
53.038357	51.724236
58.994869	4370.530762
59.002338	143.840805
60.991081	49.063976
65.038696	1499.253174
66.054329	21.015741
67.017807	565.422241
68.978981	40.716125
77.037903	1183.839478
77.043823	118.55558
79.054016	554.782166
81.069191	86.224358
85.06765	34.58218
91.053917	2326.703857
93.06778	157.286957
95.08532	42.668941
97.010986	208.212448
99.044746	196.139847
103.054207	5369.961914
104.056709	17.988131
104.068047	43.386345
104.073112	32.777302
107.048759	136.765259
107.070435	306.986023
108.002892	128.725403
108.080154	196.765045
108.968735	110.896805
108.97789	47.705624
108.996857	98.408638
109.010574	87627.492188
109.023216	1724.937012
109.313194	74.883224
109.319191	55.319496
109.506287	11.395813
109.558853	11.865925
109.615868	15.016822
109.755394	35.781071
109.799225	15.917871
109.897385	31.644888
109.916504	53.67173
109.94664	19.398172
110.059929	226.398438
110.106445	39.812344
110.187363	33.042591
111.005951	922.188232
111.080605	92.595329
120.080322	893.355347
121.064919	30.685989
122.095406	285.090393
135.026077	19065.0625
135.03508	12.222068
135.040802	64.257538
135.137054	18.809252
136.001358	61.53828
136.072479	25.769857
136.112823	157.011261
136.957977	22.920137
137.023529	302.580933
137.041718	30925.445312
137.055527	77.583748
137.382065	14.208037
137.957047	22.080223
138.008682	19.130873
138.068115	46.849667
138.361099	27.760193
138.553009	17.296362
139.03717	440.900482
147.067261	104.630035
148.074783	871.777649
150.056931	154.708801
150.090179	283.85495
164.108582	65.177811
165.072739	131.629211
165.078278	497.870789
176.069565	139.688812
176.106567	72.940872
177.396042	16.824659
179.092377	96.798866
208.09668	3263.343262
208.130905	85.432755
209.095398	63.949677
226.102219	46.999714
363.250183	62.325211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227513
PEPMASS=400.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227513
SCANS=16030
38.963398	233.0
97.065041	102.0
211.472961	11.0
323.341675	11.0
401.231995	104.0
512.501953	11.0
604.287537	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227514
PEPMASS=518.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyronaridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227514
SCANS=16031
70.065903	115.972099
313.119751	35.711349
333.060516	47.613937
333.068848	39.407894
341.103729	58.82243
341.116608	1172.226685
341.127716	68.038544
342.141144	34.792
348.091248	155.235001
361.063049	225.103104
376.084717	3867.01001
376.109985	80.200394
376.894745	29.797493
378.080627	679.984558
378.099915	1070.410645
379.106323	145.587204
380.095734	324.195435
447.142426	83.376694
447.159271	1116.331543
447.192413	45.872505
449.160431	58.798885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227515
PEPMASS=428.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FR 167653 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C(=O)N1CCn2nc(-c3ccc(F)cc3)c(-c3ccncc3)c2N1)c1ccccc1
INCHI=InChI=1S/C24H18FN5O2/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18/h1-13,28H,14-15H2
INCHIAUX=LDBDQDCZGRCZED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227515
SCANS=16032
77.038307	776.196472
95.029297	112.074348
95.048981	58.939026
105.033775	1361.788208
105.056122	61.171658
117.043175	76.824036
118.065041	21.788109
119.060242	644.619141
122.039856	252.447449
131.061066	695.710083
132.051697	17.529099
137.051193	1361.752563
144.052246	36.143757
146.070801	144.080353
149.050644	42.370193
223.067871	60.993675
238.078781	213.035095
238.101807	35.236275
240.091492	80.480888
240.099167	25.976969
253.087723	366.235962
254.089966	52.527931
254.096603	767.155029
267.104736	3312.279785
268.102631	86.572868
279.10434	93.694611
281.118042	28.460369
290.111969	12.933995
294.117523	145.949051
295.121948	673.352783
322.111053	94.973854
358.988403	17.646111
359.138885	17.620604
428.151245	696.87323
428.175201	23.046139
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227516
PEPMASS=433.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227516
SCANS=16033
105.070084	597.013123
107.08519	203.417953
117.070015	466.072357
119.086166	797.016541
122.956764	97.667557
128.063217	94.809464
131.086716	96.159004
132.093842	1215.787231
147.116791	5192.022461
165.069702	50195.320312
165.084732	433.039398
165.275864	33.840996
165.62941	68.048637
165.860718	101.918495
165.884186	35.810795
165.961014	45.095936
165.967133	107.047302
166.059158	144.606339
166.066681	63.935596
166.077988	136790.03125
166.093704	2286.164795
166.18692	29.445482
166.199905	34.111702
166.256989	45.683323
166.285339	34.91983
166.420685	34.459915
166.45253	142.495453
166.460678	168.822006
166.581161	22.650455
166.668762	44.904064
166.693481	16.746391
166.824127	33.856762
166.837906	11.603153
166.873611	11.206306
167.015671	67.253609
167.068375	39.763493
167.148849	16.952698
167.205719	29.697756
167.219513	48.031536
167.405991	36.063068
167.583252	25.222075
167.780533	16.746391
167.825287	26.921164
169.011139	24.80946
183.079483	1492.721436
193.07605	2011.793823
199.031128	743.133911
200.852203	35.333778
201.008942	26.777925
201.025757	240.74556
201.046616	140600.796875
201.064072	4197.117676
201.317688	21.984232
201.458725	222.310013
201.467209	302.878967
201.961349	13.015767
201.970245	62.712856
202.111801	11.809461
202.152481	67.651787
202.263672	24.269375
202.296249	52.363979
202.311691	52.565033
203.001877	21.984232
203.054077	268.242981
231.185806	927.033752
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227517
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227517
SCANS=16034
39.023586	155.016785
41.039936	122.478653
47.281677	58.624931
53.038784	20.032282
58.065891	229.180771
60.081249	1462.267212
60.089493	50.557098
65.038162	62.594234
72.080956	286.205536
91.053986	939.087036
100.111969	548.917603
102.127853	7571.583008
102.140968	38.481312
102.29203	25.618561
102.851738	13.406683
103.054474	144.899216
105.069504	2165.906494
105.083351	70.932861
106.942802	13.950981
114.128906	119.4375
115.053711	2573.76001
117.07	1441.743774
120.619469	46.387669
127.054047	2524.214111
127.062965	77.965332
127.564972	25.350147
128.032425	100.484238
128.061951	24562.699219
128.075897	295.421783
128.524673	15.199969
130.078033	1483.706787
141.069992	1245.20874
141.080353	40.279156
142.714386	13.852765
142.917603	50.70306
143.075531	151.375
143.085342	46961.542969
143.101395	381.957977
143.108429	25.640347
144.173279	42.853958
144.187973	14.075916
144.326614	11.564546
145.032883	22.599558
145.064972	403.314758
145.076553	127.313965
145.088013	185.370529
145.101364	10638.229492
155.060349	1161.106812
174.127319	1138.653442
203.165649	186.305222
244.204285	388.740173
245.199066	67.353928
339.198364	30.064447
339.210907	4969.635254
340.003418	40.920055
341.200287	99.703514
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227518
PEPMASS=302.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-934 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3
INCHIAUX=GOTJEXSHEQBBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227518
SCANS=16035
41.038689	12.0
52.03019	99.0
56.96471	74.0
67.043114	69.0
78.032127	104.0
79.045425	108.0
92.044571	45.0
132.079773	121.0
139.834641	11.0
160.075302	121.0
169.076904	88.0
170.08522	115.0
183.060104	88.0
196.065155	15.0
200.052582	119.0
200.083679	81.0
207.079681	120.0
207.093246	229.0
214.058014	55.0
223.080765	120.0
224.092407	800.146912
225.140442	43.0
240.088364	125.0
253.089722	91.0
268.106628	187.0
270.076385	24.0
270.087738	3619.0
270.213226	62.0
270.254517	13.0
270.375885	49.0
270.579956	93.0
271.259857	20.0
273.011322	23.0
285.116425	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227519
PEPMASS=488.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12017979 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1
INCHI=InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3
INCHIAUX=KEXJLZMJVOTFOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227519
SCANS=16036
44.013264	203.387253
44.052151	33.428802
70.06459	123.62616
72.044342	1536.3573
72.054153	88.16024
72.080704	91.565819
91.055145	511.90033
100.07515	1214.907837
103.054756	47.626564
115.056976	43.861164
117.069588	86.08197
124.075073	47.003746
129.069321	207.169296
141.070816	82.351212
146.058868	115.910416
150.091324	58.847054
152.062668	155.33786
165.069397	790.939758
166.077911	1816.307007
166.092194	30.193769
167.076843	25.113449
167.085464	4849.016602
167.093613	69.169212
167.101227	114.17791
176.103073	49.599541
178.079651	205.083344
180.090073	48.37215
193.064758	1226.715088
193.100922	32.247749
194.073257	1367.073242
195.118103	171.582657
206.122498	19.038849
221.096405	133.22493
237.115005	325.638672
238.161911	83.530975
251.133652	82.178436
265.145386	48.324669
266.154175	13833.089844
266.174438	104.357742
268.152191	30.373795
268.166809	55.309208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227520
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227520
SCANS=16037
43.017879	87.088371
59.049362	3790.866211
65.039291	53.772003
91.05275	73.153381
94.029533	54.170235
109.044777	165.781128
111.059464	51.276882
119.06105	148.963394
123.060715	90.062561
134.060211	149.27478
137.075409	133.880554
139.056335	300.584808
147.054779	36.342873
148.062424	112.169426
156.078613	99.016571
176.108627	59.414204
186.072372	40.882744
214.067307	100.35218
220.078094	25.718464
222.089493	140.847641
225.101212	46.887226
227.071869	21.100471
235.084625	113.253899
237.072922	32.224892
239.100906	49.934872
246.089828	80.03093
247.086563	36.732372
251.115463	63.611053
262.110535	119.989677
264.126587	136.319992
267.091248	44.609028
275.115814	57.793575
276.119781	466.257629
277.09964	38.057087
278.106445	53.577003
283.084869	177.27153
285.097839	21.607101
290.1026	54.259209
292.113434	47.757278
302.097198	131.174057
304.115479	94.229843
316.151062	957.747437
317.124481	66.524979
321.100983	43.910103
324.105042	75.090874
327.101746	34.448483
329.118805	53.558388
332.143158	70.857147
333.148071	23.883625
335.161346	16.143839
342.127106	224.461609
342.134338	21.256104
344.146545	395.800385
351.150421	54.002472
356.16449	23.003607
360.125336	215.448761
360.137817	136.551056
361.118896	50.88776
361.13443	1682.345337
370.128693	65.722336
371.125854	27.567036
373.137451	74.732994
373.16925	590.300415
378.151245	114.188148
386.139771	321.864197
389.130066	196.405273
391.182983	122.88356
401.165558	1600.771973
403.146637	166.699524
403.181671	1935.385132
404.1745	30.415787
404.187378	30.57514
404.54834	34.026237
419.158081	58.507401
419.176483	1099.11438
421.176788	32.319439
421.190247	409.573944
421.195068	75.864311
428.173279	59.10807
429.119843	34.71582
429.16156	23140.423828
429.180054	24.52059
429.186707	158.691986
429.492096	36.952324
431.116028	20.458269
431.54187	29.461567
447.13089	109.661049
447.172424	16936.015625
447.19696	84.101463
447.218628	24.913267
448.199036	98.412025
448.510284	13.174237
449.644287	14.136065
465.180359	378.187469
466.174713	41.457188
474.159363	21.193172
474.195496	15.512194
474.218842	2368.331055
475.172211	28.942308
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227521
PEPMASS=514.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227521
SCANS=16038
451.144653	303.012268
469.154175	2860.657715
470.564941	58.034519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227522
PEPMASS=400.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teglicar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)
INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227522
SCANS=16039
39.023209	272.991302
41.038658	919.634888
42.033791	741.701782
43.017944	165.394241
43.054447	1225.584473
44.013401	493.127472
56.049553	1194.344727
57.033627	717.344299
57.044342	850.491211
57.070187	2676.229492
58.065754	123.364357
60.044468	4355.045898
60.050694	222.959534
60.080921	1107.550781
61.039791	2694.175781
71.085732	1236.824097
75.720284	89.474083
83.084656	99.728714
84.044449	9966.359375
84.059006	133.539917
84.923767	71.640938
85.028198	12447.196289
85.039513	3516.226562
85.053421	21.498676
85.100945	639.603516
102.055054	1074.381348
143.117325	236.54599
145.058899	379.018524
214.253265	965.793762
257.258972	13261.25293
280.266479	104.364357
281.259155	3012.549072
282.249908	99.408249
341.279602	12431.023438
342.921295	22.361712
343.456635	46.38895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227524
PEPMASS=570.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emricasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)
INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227524
SCANS=16041
42.034012	257.24649
44.049835	2895.736572
44.056026	90.459373
56.049137	69.754303
57.070263	211.524933
70.029144	315.68515
71.03656	510.200775
85.052299	41.371864
85.057327	24.062023
86.060303	198.389328
88.039177	173.649063
91.054008	798.889465
91.067902	19.787115
92.049088	32.50695
105.069977	44.454121
110.060471	19.086969
112.039467	771.593628
113.021683	30.405546
120.044502	555.361328
130.050003	968.562927
132.081375	77.435371
134.059677	63.435497
134.098999	34.257015
138.017532	80.725212
150.128448	71.12278
158.094696	96.545448
160.075439	992.14978
160.082367	21.136637
161.020111	31.685246
161.114258	52.997471
164.994247	98.651924
169.025848	31.505238
169.039001	38.490852
174.015488	123.176643
176.10733	1203.945068
183.075607	124.066818
189.032562	41.95216
190.084915	53.905041
191.081039	2010.990112
208.039078	122.905029
236.033112	4388.564453
236.046936	32.543064
236.054916	53.618919
236.079239	77.622375
247.144318	3380.644287
247.161148	76.100632
254.042587	49.125763
278.043915	357.687103
279.027832	202.011276
286.114441	65.875778
296.041016	21.600639
296.054443	2035.169189
297.052124	125.446045
340.163513	57.179195
497.121521	41.099327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227525
PEPMASS=384.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227525
SCANS=16042
58.995312	75.966347
109.010666	530.718018
137.040695	554.417664
202.084702	66.869926
232.059021	91.93766
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227526
PEPMASS=362.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227526
SCANS=16043
54.405197	33.0
58.995235	2025.608887
60.993992	87.0
65.038239	534.0
65.045624	96.0
67.017784	326.0
68.980774	129.0
68.995125	107.0
69.032959	112.0
71.290413	64.0
73.153679	11.0
77.037773	219.0
80.469093	103.0
91.05423	307.0
92.569687	103.0
95.046127	85.0
103.054047	747.0
103.88784	92.0
103.937477	113.0
104.056	96.0
104.09285	38.0
105.485161	15.0
108.736015	83.0
108.935913	30.0
108.970345	37.0
109.010582	18356.222656
109.021172	110.0
109.026093	123.0
109.604118	25.0
109.643585	42.0
109.655098	11.0
109.679764	37.0
109.748863	63.0
109.799873	39.0
109.81633	12.0
109.992508	87.0
110.540062	44.0
110.703598	37.0
111.006172	651.0
111.2761	11.0
111.441841	41.0
119.770882	26.0
120.081306	212.0
120.952919	59.0
135.026062	4586.72998
136.023865	12.0
136.636368	54.0
136.856766	11.0
137.02034	191.0
137.041672	9083.197266
137.058945	84.0
137.465607	31.0
137.511658	11.0
137.600067	49.0
137.723541	52.0
137.782516	49.0
137.843369	29.0
138.064728	26.0
138.075806	34.0
138.205032	26.0
138.618927	26.0
148.077454	220.0
150.087875	82.0
165.107895	93.0
167.069244	71.0
167.530396	55.0
169.473328	99.0
179.094101	116.0
192.067795	78.0
208.097122	768.0
250.015808	120.0
1272.118164	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227527
PEPMASS=518.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyronaridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227527
SCANS=16044
70.064728	91.415901
313.119598	55.067039
326.093018	101.033112
333.06311	84.360062
341.108826	200.123276
341.116364	518.960266
346.067017	16.149242
348.095337	57.94548
361.063782	50.818867
376.084991	1939.425659
377.073334	98.726555
378.083191	471.312408
447.158661	696.471191
449.155365	228.175613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227528
PEPMASS=433.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Buclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
INCHI=InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
INCHIAUX=MOYGZHXDRJNJEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227528
SCANS=16045
56.049881	93.951912
84.371353	53.254314
105.069717	779.075012
107.085777	247.816254
117.070091	481.02829
119.085251	499.248413
119.098946	101.182495
132.093704	870.019897
139.054947	96.307083
147.116974	3690.86084
164.061142	165.017288
164.941605	34.873158
165.069839	45626.214844
165.084641	551.810547
165.093842	94.720924
165.449753	41.183582
165.761566	46.738922
166.02243	97.132431
166.047638	45.668427
166.057663	63.154869
166.07782	110478.03125
166.093002	2546.599121
166.303009	25.661745
166.452713	139.066483
166.460541	150.147537
166.584488	30.34753
166.613052	10.680809
166.645294	24.372154
166.680756	31.425901
166.692856	29.002419
166.72438	25.45981
166.749832	33.73241
166.793076	10.572629
166.844971	41.128063
166.852325	34.237442
166.921158	58.624332
166.930374	25.732
166.964432	29.842499
167.063416	38.017803
167.178802	29.512362
167.250229	21.276627
167.272202	19.351318
167.333328	10.680809
167.354568	45.753418
167.594406	25.89707
167.73819	11.997408
183.080246	1465.384033
193.075256	1370.15918
199.033737	346.309357
200.038956	46.158459
200.861786	48.35865
200.934448	63.064968
200.966644	34.819561
201.002579	139.798508
201.02269	249.862427
201.030182	125.674026
201.046631	148751.046875
201.064011	4794.825195
201.168091	48.516697
201.342575	37.908253
201.458557	288.973816
201.467316	392.055298
201.671829	17.666246
201.85733	49.793663
201.886078	33.462704
201.89241	28.002182
201.956406	51.46891
202.072128	38.076637
202.188812	46.743832
202.246872	20.856586
202.266769	17.151392
202.296021	43.998093
202.646484	24.372154
202.656189	23.530712
202.718231	15.311074
202.762955	22.691994
202.948502	45.263123
203.030975	118.675339
203.248199	37.89843
203.266266	22.451757
203.340576	33.871212
203.569901	15.131269
203.821976	10.175778
204.046524	103.068451
204.516861	44.993416
204.620071	13.44313
204.773804	32.897243
231.184784	1292.148804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227529
PEPMASS=339.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9192675 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCC)C1CCc2c(C1)c(CS(=O)(=O)NC)ccc2
INCHI=InChI=1S/C18H30N2O2S/c1-4-11-20(12-5-2)17-10-9-15-7-6-8-16(18(15)13-17)14-23(21,22)19-3/h6-8,17,19H,4-5,9-14H2,1-3H3
INCHIAUX=QXXAPNNKWNEQPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227529
SCANS=16046
39.02317	121.79808
41.038902	224.597946
42.035496	71.892555
42.042007	56.413105
43.054264	790.51001
53.040741	147.613464
58.064651	247.918289
59.990036	95.375099
60.081066	1515.222656
60.088676	90.431549
63.024769	24.754431
65.038475	298.347046
67.055786	72.997002
72.081696	149.304672
86.096062	154.597656
91.054329	1258.897339
100.111938	249.855103
102.127647	8289.924805
103.053581	232.847122
105.06958	2998.100586
105.128441	26.867052
114.128662	98.701736
115.054367	4273.649414
115.078178	102.582634
116.061462	216.036652
117.070114	1487.257446
126.044655	65.823143
127.053818	3591.985107
127.963913	74.068817
128.062149	39310.929688
128.074951	471.467072
128.893066	36.018456
129.057724	31.768742
130.077972	2520.126709
130.131561	22.963423
141.069839	1566.227539
143.031143	58.837536
143.042175	35.422512
143.085236	60615.828125
143.100204	543.74408
143.113129	58.068474
143.221085	19.365696
143.264252	13.622775
143.439575	12.18706
143.918747	37.351326
143.970078	11.094524
144.102478	90.493202
144.328522	51.144924
144.357086	21.93421
145.064957	1115.022705
145.092255	61.751202
145.100922	13457.561523
145.111877	68.73542
145.119278	43.528492
145.787994	14.437777
155.060867	1057.302979
157.073929	81.558571
174.127899	974.449219
174.1427	59.13607
203.16687	65.122673
216.178619	35.372528
244.205215	274.947052
245.211243	219.016983
260.200134	66.631477
297.157349	27.853397
339.209991	5066.65918
339.228394	66.471794
340.202118	81.517235
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227530
PEPMASS=302.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=YM-934 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CN(c2cccc[n+]2[O-])c2c(ccc([N+](=O)[O-])c2)O1
INCHI=InChI=1S/C15H15N3O4/c1-15(2)10-16(14-5-3-4-8-17(14)19)12-9-11(18(20)21)6-7-13(12)22-15/h3-9H,10H2,1-2H3
INCHIAUX=GOTJEXSHEQBBSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227530
SCANS=16047
51.023006	46.808212
52.030483	111.207687
55.017582	35.768631
55.054028	121.08197
67.044418	40.234531
78.034004	514.916321
78.852318	16.968042
79.041603	1282.184937
80.01339	23.973322
91.054848	40.330887
92.023247	82.341637
92.049011	122.210495
93.056633	232.935165
96.044502	117.907715
102.046402	50.631027
105.043991	116.275764
105.06041	51.258675
106.064583	152.730225
107.061554	41.670887
116.057411	43.416378
117.045883	49.255333
117.058296	149.739807
118.065056	137.515839
119.057915	28.759706
120.043541	68.901665
121.038414	72.431152
128.048096	31.043955
130.039139	23.074945
131.049438	48.986599
131.060059	239.132797
131.073975	26.2367
132.080414	175.122467
133.075546	867.346008
133.084396	132.100754
143.063278	133.744476
143.073563	45.554501
144.057739	69.814377
144.070969	34.60944
144.082672	29.247826
145.039169	61.543755
146.05986	45.580742
147.093704	96.156349
148.074234	19.392998
155.060837	126.317528
156.067245	79.989189
157.075562	71.792633
166.072006	39.518444
168.067612	138.30278
168.078674	50.218235
169.053253	60.476887
169.075684	228.19957
170.056198	54.617275
174.055283	74.731133
181.074982	143.931946
182.085159	21.939957
183.054581	148.795578
183.091232	278.281647
184.055664	44.759224
184.063705	202.938004
195.087494	159.184692
195.094177	46.512463
196.062759	125.629585
196.098785	95.204758
197.069702	95.270058
198.066208	42.600433
198.078949	139.947876
199.04866	39.69828
205.076859	31.630001
207.07695	86.150841
207.091858	177.521362
208.100235	32.374844
211.087341	29.04775
212.095551	186.129547
213.053299	82.659393
213.061066	27.475525
213.09639	43.402905
214.061523	94.19442
215.044159	65.226288
215.069244	46.657238
222.11145	81.02256
223.081345	74.990906
223.087341	598.089233
224.094208	6624.86084
224.110443	33.108692
225.088562	17.739922
225.11319	41.634567
225.525772	18.036097
226.06311	38.166794
238.109573	146.67038
239.112762	21.345194
240.088135	294.170471
242.054947	345.111298
244.071426	113.209343
252.081177	25.120853
253.081863	46.247608
255.110031	39.160038
268.108612	622.742859
269.971863	18.055292
270.039001	22.516895
270.04892	43.232841
270.077026	30.929106
270.087036	38183.476562
270.105652	270.706116
270.849945	21.458445
271.189056	30.216208
271.223724	16.751814
271.439972	21.439901
271.611633	17.695234
284.103424	246.022598
285.106995	104.81839
285.112823	809.661072
302.113068	330.076447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227531
PEPMASS=488.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL12017979 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CC(C)N(Cc3cc(F)ccc3)CC2C)cc1
INCHI=InChI=1S/C31H38FN3O/c1-5-33(6-2)31(36)28-17-15-27(16-18-28)30(26-12-8-7-9-13-26)35-21-23(3)34(20-24(35)4)22-25-11-10-14-29(32)19-25/h7-19,23-24,30H,5-6,20-22H2,1-4H3
INCHIAUX=KEXJLZMJVOTFOY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227531
SCANS=16048
44.013897	875.398071
70.065094	122.149712
72.044464	3351.623047
72.081047	913.440247
91.053444	1275.404175
94.066246	163.600143
100.075668	2177.878662
109.04425	110.485725
115.054466	201.105026
117.06974	379.81073
122.059044	97.805878
124.077003	188.08284
129.070465	262.240387
141.069016	56.278664
146.060684	66.618637
150.091141	219.826691
152.063004	420.205688
160.074234	99.875504
165.069641	2015.87915
166.077621	4730.671875
166.092789	19.653627
167.085449	11439.62207
167.10791	24.702698
167.828873	75.554207
168.11087	18.991096
169.103241	73.401825
175.098846	142.479385
178.102539	41.289925
179.082382	110.711731
180.093842	164.155746
183.078323	99.563652
193.064529	2906.449219
193.074814	305.535706
193.101028	164.51004
194.071686	4418.177734
195.070694	100.833443
195.088913	67.65374
195.116547	691.109802
206.123077	63.867588
221.095535	498.190735
221.144394	119.263275
237.114197	537.780945
238.114273	128.51767
238.160049	189.453186
251.130661	81.601189
266.104462	50.460449
266.125549	45.400822
266.154053	31144.224609
266.172272	140.254105
267.093719	23.803576
267.168396	96.148888
268.154266	163.175034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227533
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227533
SCANS=16050
42.033211	71.952835
58.028625	89.031319
59.049446	3824.351562
77.037651	138.962631
80.048904	66.314781
91.054016	56.165443
109.045502	88.379738
119.062172	26.831081
123.061165	97.989868
124.069389	43.130043
129.06665	71.017899
131.086105	112.342995
137.075806	98.126038
139.052826	130.414673
143.061295	51.192596
145.063599	112.442146
147.052689	237.190948
147.078476	78.229012
148.065231	134.725143
150.066803	42.079872
158.097092	107.404518
161.071838	77.791534
167.084824	71.82917
172.07457	53.454491
174.0905	63.860729
186.071609	26.838718
192.099075	83.748344
212.069031	40.992069
214.067551	75.943604
220.073547	59.351006
223.084473	58.850948
226.065125	31.754364
228.082901	38.895538
235.087662	81.856224
236.092041	24.470293
237.092178	63.616337
249.099426	43.795189
262.111023	165.24762
264.126068	201.106049
274.102234	66.499054
276.121979	283.763794
277.097076	29.217096
278.102844	115.669357
279.112305	205.618134
283.088196	372.40448
290.105682	254.305206
299.125488	90.340363
303.110809	30.404558
314.13205	64.741257
316.148193	864.236145
316.165649	61.797173
320.107483	103.980682
321.102875	47.483204
329.118652	14.289224
332.106384	35.644913
332.142883	92.582741
333.139648	440.199707
335.158173	118.429962
342.127136	163.967194
343.126434	36.757339
344.143646	200.184662
346.113708	158.526367
351.150146	38.81189
358.113739	67.024994
358.124207	96.220085
359.15564	52.919861
360.136383	354.280548
361.133942	2027.44104
361.167419	48.309879
370.123505	112.867332
371.120575	27.300882
371.13913	41.935741
373.135712	37.655563
373.170898	916.556824
378.14624	75.867363
379.14621	50.955166
381.16153	21.919443
386.142212	430.289612
389.129944	235.766708
391.178375	139.71727
399.168213	51.379337
401.164886	2472.859863
403.181335	1998.505249
403.198853	69.050209
404.154633	51.95739
404.226776	16.434315
405.154694	30.961393
419.176788	1138.781616
421.190887	941.09845
428.171692	74.173805
429.122894	66.603378
429.161072	25097.935547
429.183868	400.310394
429.214752	11.024091
430.565399	39.52076
431.352386	16.120197
431.870972	19.850874
447.170959	18864.185547
447.196594	158.205643
448.215942	46.31321
448.544556	18.007376
449.886963	16.502329
456.209747	52.827492
465.180359	472.579498
466.196014	40.586433
474.21814	2621.983643
474.259399	53.074966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227534
PEPMASS=422.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teglicar [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)
INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227534
SCANS=16051
59.072701	108.0
97.101372	96.0
158.978378	91.0
363.260895	82.0
641.322327	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227535
PEPMASS=400.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Teglicar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
INCHI=InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)
INCHIAUX=BMZYTDRMCBZVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227535
SCANS=16052
39.022644	141.763138
39.025314	23.174532
41.038891	411.171356
42.034126	585.357361
43.018112	151.886642
43.029823	24.495626
43.05476	904.419434
43.060863	58.84885
44.01405	232.636368
44.050434	32.626923
54.034218	30.259548
55.055515	106.110664
56.04977	635.05658
56.05405	16.373501
57.034286	507.542175
57.044945	607.943237
57.07011	2439.013428
57.076977	30.734835
60.044502	3504.715576
60.081059	765.142029
60.519962	40.199623
61.039974	1911.587158
61.072475	16.235668
69.071396	39.745361
71.085922	1103.146851
74.725121	28.458023
82.028557	104.185532
83.085014	141.216888
84.044365	6334.230469
84.055824	90.306961
84.081039	90.344902
84.945274	36.50032
85.028229	10231.264648
85.039574	2938.89502
85.101357	630.121521
85.845123	17.001589
102.054527	994.507263
102.091652	14.770357
102.758469	20.074097
103.086761	71.993881
127.048798	19.135355
143.116806	96.309853
145.06041	107.481216
187.10817	67.561958
212.234299	49.505062
214.252579	462.89093
257.25882	12159.891602
258.200348	33.515606
258.249939	51.052818
258.493927	13.582062
281.257629	2744.624512
281.283691	62.231197
282.846741	15.192973
339.265381	18.752197
341.264099	79.090378
341.27948	12685.508789
341.297882	29.899059
341.305725	12.788481
342.302246	68.212677
342.637024	10.039145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227536
PEPMASS=592.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emricasan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)
INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227536
SCANS=16053
44.050232	54.735809
95.033981	35.652176
112.040108	31.942846
125.095474	23.406
181.057968	99.389816
198.089798	43.254875
205.05954	38.396599
269.126648	649.698853
269.142731	15.77703
297.118927	136.809692
340.161346	151.766693
364.156494	47.78981
382.174194	718.652039
384.141663	28.27853
384.156525	240.675674
426.167297	48.026791
426.206207	16.597368
592.144592	29.737558
592.152649	51.026035
592.168945	644.670837
593.327576	13.09474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227537
PEPMASS=570.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emricasan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
INCHI=InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)
INCHIAUX=SCVHJVCATBPIHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227537
SCANS=16054
42.03442	345.802917
43.018467	64.285713
44.049984	6085.388184
44.054798	97.443283
57.070293	1052.75769
68.049484	110.562782
70.028427	495.735016
70.034248	76.14991
71.036957	1395.45459
85.027985	187.154419
85.052155	188.336548
88.039482	120.311302
91.054337	1880.568848
96.020836	103.324493
96.041397	110.853279
105.069511	78.727013
112.039146	1456.261475
120.044632	1185.886719
123.06839	87.556694
130.050461	1643.295044
130.06601	89.108383
131.057663	156.732346
132.081528	117.519333
134.096619	101.417572
137.000687	44.50074
142.063995	194.970947
148.113602	77.386383
150.125626	73.057838
158.098221	193.612915
160.035919	200.925705
160.074722	2122.977051
161.020935	252.014633
161.075333	76.304985
164.994385	111.084854
165.065582	58.750725
174.012497	188.320267
176.10675	2318.396973
177.117645	107.308403
179.013092	40.452236
183.077118	106.391335
189.032272	74.338615
191.081161	4058.911377
193.060715	45.52813
201.14032	79.228409
208.038559	135.57225
236.033081	8458.447266
236.051468	17.346117
237.01564	115.615211
247.13385	76.169739
247.144028	7056.166992
247.183334	69.679024
247.197159	32.424313
250.047989	159.954224
260.032471	191.457458
261.016846	148.515762
278.044312	738.036926
279.026825	217.57547
296.053558	3427.302734
296.067627	150.729675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227538
PEPMASS=362.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227538
SCANS=16055
30.97827	118.0
56.942348	110.0
57.987682	140.0
58.995403	953.0
65.038177	109.0
72.043106	95.0
74.15667	84.0
77.037811	218.0
77.619362	98.0
77.674721	122.0
79.053932	92.0
83.549828	46.0
88.090431	27.0
91.054474	546.016296
93.069122	123.0
99.044022	105.0
103.053703	1547.0
103.542465	143.0
105.058243	103.0
105.257957	28.0
108.993416	75.0
109.010483	18597.0
109.020866	168.0
109.023895	104.0
109.080338	23.0
109.100021	91.0
109.44973	21.0
110.009102	87.0
110.059387	159.0
110.06842	47.0
110.154114	44.0
110.588074	11.0
110.685539	37.0
111.00592	356.0
120.044464	11.0
120.077164	85.0
120.082321	61.0
121.086082	81.0
135.018387	150.0
135.026382	3068.0
135.809753	11.0
136.902817	107.0
136.96347	102.0
137.011261	43.0
137.042023	6514.047852
137.051102	208.952225
137.070099	131.0
138.101761	26.0
138.33812	15.0
138.53215	33.0
139.037262	229.0
148.07518	215.0
148.083984	82.0
166.057846	113.0
208.096634	476.0
208.13649	66.0
225.095612	99.0
283.138672	64.0
303.090485	63.0
363.210022	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227539
PEPMASS=384.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pca 4248 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCSc2ccccc2)C1C
INCHI=InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
INCHIAUX=DHCNAWNKZMNTIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227539
SCANS=16056
58.996052	215.67363
109.01104	1653.22937
109.024292	22.186718
135.025925	523.157471
137.041962	1127.224976
202.080032	65.821907
232.059662	235.568451
246.075302	82.472786
383.274078	58.597336
384.12384	360.812683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227540
PEPMASS=375.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227540
SCANS=16057
56.049747	65.38652
76.018745	164.99675
111.994942	3256.648682
112.006538	50.240948
113.991753	302.477875
130.005707	967.740906
132.001862	371.674042
139.005585	2513.189453
139.023422	47.502602
141.003983	341.479858
157.016998	246.19223
190.015579	131.25
217.027985	3303.70752
219.026093	486.447662
245.022812	6581.859375
245.995285	17.420145
247.020569	934.414917
247.039856	113.453667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227541
PEPMASS=376.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1330128-70-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
INCHI=InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)
INCHIAUX=DDLPYOCJHQSVSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227541
SCANS=16058
68.994865	192.156891
77.039413	400.427216
84.960121	62.966526
96.011528	211.622086
103.054359	1356.68103
119.048904	72.688637
253.012863	1045.183594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227542
PEPMASS=322.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=codeine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
INCHIAUX=OROGSEYTTFOCAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227542
SCANS=16059
61.011189	114.0
89.298843	11.0
322.139832	289.051483
322.148193	298.948517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227543
PEPMASS=300.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=codeine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
INCHIAUX=OROGSEYTTFOCAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227543
SCANS=16060
42.034126	240.703537
43.017345	191.498886
43.043175	82.002747
44.049873	1887.043823
44.057873	56.539837
45.033382	79.222008
53.039013	100.793259
55.017899	608.235596
55.054619	190.537735
56.049999	289.014893
57.0331	263.10318
58.065285	1629.434326
59.012859	111.601395
67.053467	160.836609
69.033829	353.213013
71.048668	102.493874
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300.15921	36124.355469
300.181641	63.070686
301.146332	137.063156
301.450531	44.515461
301.624725	54.884613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227545
PEPMASS=372.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9197199 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1(c2cccs2)CCC(CCN2CCN(c3ccccn3)CC2)CC1
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INCHIAUX=UOOTXBLLUJDFPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227545
SCANS=16062
44.049187	603.880371
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234.130768	1411.721558
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278.156219	420.130951
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354.187744	412.184753
354.200226	5968.729004
354.220123	80.208527
372.210846	2107.926758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227546
PEPMASS=434.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balicatib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
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INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227546
SCANS=16063
99.037758	15.0
394.264496	57.0
434.252258	365.0
989.954956	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227548
PEPMASS=412.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balicatib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
INCHI=InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
INCHIAUX=LLCRBOWRJOUJAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227548
SCANS=16065
39.023838	149.053177
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412.251709	206.98996
412.271301	26509.958984
412.296234	185.37149
414.264435	68.17572
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227549
PEPMASS=434.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BREXPIPRAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1
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INCHIAUX=ZKIAIYBUSXZPLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227549
SCANS=16066
39.02417	69.766273
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128.04863	307.611969
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434.190369	292.432404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227550
PEPMASS=487.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1
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INCHIAUX=VBCFJVBOSPSNFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227550
SCANS=16067
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409.166046	22.777891
442.141937	3287.844727
487.200775	2080.656006
488.207886	35.363003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227551
PEPMASS=509.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160944 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1
INCHI=InChI=1S/C24H30N4O5S/c1-27(2)11-6-12-33-23(29)25-19-8-5-7-17(13-19)15-28-24(30)34-16-20(26-28)18-9-10-21(31-3)22(14-18)32-4/h5,7-10,13-14H,6,11-12,15-16H2,1-4H3,(H,25,29)
INCHIAUX=VBCFJVBOSPSNFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227551
SCANS=16068
58.06583	341.051392
86.096344	2833.860596
86.103226	63.80867
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227553
PEPMASS=452.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12
INCHI=InChI=1S/C23H22ClN5OS/c1-12-21-27-26-13(2)29(21)23-19(20(25-12)15-5-3-4-6-17(15)24)16-9-10-28(11-18(16)31-23)22(30)14-7-8-14/h3-6,12,14H,7-11H2,1-2H3
INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227553
SCANS=16070
37.00761	60.933174
39.023106	100.110687
41.038662	169.601624
41.04353	86.645248
55.016991	105.200447
57.045052	169.92746
69.033508	3507.501709
69.044395	125.998314
80.050026	229.132034
84.055359	287.199646
106.063919	91.580048
108.056107	367.955627
109.049179	53.266769
110.071739	252.282837
112.022255	192.730774
123.025642	71.235664
125.017113	100.990662
126.036491	245.684494
130.041	41.645618
136.022171	71.29364
138.01123	186.983322
138.032425	37.257416
138.037903	624.510132
147.058197	43.151585
151.026962	26.012381
164.054581	23.249163
218.073822	118.432556
218.079666	84.287933
224.054749	53.439228
230.07399	76.125244
233.073792	152.923187
239.062485	60.95459
246.010559	28.806662
247.070389	77.055847
247.083084	26.197178
247.103119	139.493164
247.132614	41.764889
248.029343	97.281654
256.076874	23.508064
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260.030426	225.194977
262.122345	146.500168
265.081573	29.396118
272.029114	104.039162
272.084564	98.815269
274.029602	46.36792
274.123199	29.540049
275.040802	487.607544
277.040039	61.444054
279.080963	37.606972
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297.0896	115.589355
299.097046	52.04472
299.104828	180.653564
299.112854	47.478813
301.055969	294.833923
302.078552	51.693512
303.078674	61.399563
305.081757	90.195908
305.084564	25.780445
307.104523	184.784607
309.090942	216.795471
313.047577	23.86062
315.044464	264.641663
315.053436	58.698849
315.129608	126.339615
315.143555	191.704422
316.073486	50.193333
317.08609	57.782768
319.098907	157.228546
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322.097382	172.143692
328.051361	65.579224
328.05899	38.793938
328.06781	94.339256
330.097565	46.126106
331.089325	41.00388
331.09494	65.176727
331.101746	192.537567
332.111786	105.964401
333.09137	31.4928
338.052521	230.341507
338.057251	26.501217
338.116669	31.230419
340.051422	199.063507
340.059418	151.643845
340.066162	94.81311
341.06076	231.231277
344.086609	38.988441
348.116821	60.063267
348.127289	22.504349
349.10611	91.558891
350.117615	745.519043
352.055939	96.018372
353.059875	168.698059
355.078003	1249.751709
355.085541	98.794975
356.067657	50.680161
357.07547	275.672302
363.128967	81.979103
365.063385	279.435547
367.070587	139.773788
367.076782	868.743164
368.088715	58.252377
369.081116	1078.44751
370.063812	60.608582
371.081909	189.858566
377.119293	67.364807
381.094208	156.083893
382.071594	29.52924
382.090332	42.939301
383.081238	40.825085
383.09613	95.116409
384.083954	98.06427
384.103729	1935.583618
386.091797	108.514259
386.098419	94.59256
394.068787	78.847542
399.12677	70.293777
400.135468	2764.572754
410.091095	150.368805
410.098175	354.698975
417.16626	41.607483
418.142792	114.460983
419.150116	260.542877
422.085541	39.264835
424.129333	27.294764
435.104553	2511.404297
435.12442	91.54763
438.089752	85.512787
438.101868	38.4925
439.10376	93.581459
450.116211	83.500023
452.131866	4427.587402
452.150757	183.462662
452.16629	41.378151
454.129272	1033.498413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227555
PEPMASS=406.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebivolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1
INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227555
SCANS=16072
38.692833	50.387074
41.03828	63.436569
42.034206	269.27652
44.049694	3926.735352
44.056248	62.210815
55.017902	157.414749
55.05368	98.49408
56.049755	428.265503
58.065956	516.715576
70.065903	131.471893
71.048912	119.127174
74.059723	132.857208
77.038635	469.63327
82.065277	291.188721
84.080536	215.234421
86.058563	21.523382
94.065468	65.983711
96.080521	46.293903
97.044678	328.218628
100.075188	10.317006
103.054123	4806.13623
103.063126	122.489616
103.067429	75.427856
109.044685	910.718689
109.100571	41.256924
119.049583	19.109585
123.060501	9638.716797
123.073364	131.987686
125.0401	1602.971558
129.071213	107.184402
133.037079	30.114691
133.045273	515.778931
135.061707	82.588028
137.038666	421.524231
139.055084	255.7556
149.039871	238.258636
149.075638	201.009552
149.08461	10.31183
151.05545	11999.139648
151.06369	103.372421
151.071854	104.827484
159.056885	63.716888
162.047272	76.006546
165.071396	427.337341
177.07193	951.253967
178.06459	102.803703
194.097443	49.722897
195.081406	283.282471
206.094833	233.490845
208.112793	300.827698
212.105515	67.230484
220.112823	60.622215
224.107285	398.189148
238.12291	484.239929
264.14032	166.087555
282.148468	307.276001
388.171204	720.191528
406.15802	40.840565
406.183167	11036.71582
406.206207	78.755638
406.237854	25.762249
406.437531	20.737854
407.220886	32.812305
407.44278	21.823704
407.522034	18.340527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227556
PEPMASS=513.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
INCHI=InChI=1S/C29H38N4O3/c30-16-24-23-11-22(23)17-33(24)26(34)25(31)28-12-20-10-21(13-28)15-29(14-20,18-28)36-27(35)32-9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-25H,4-5,8-15,17-18,31H2,(H,32,35)
INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227556
SCANS=16073
82.064789	135.0
162.130646	69.0
236.140381	114.0
321.180695	75.0
377.222534	41.0
378.223755	97.0
442.282104	66.0
469.288177	25.0
470.292419	53.0
486.274414	274.358398
512.923828	21.0
513.281311	1700.0
513.308105	86.0
514.671875	37.0
515.71637	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227557
PEPMASS=491.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
INCHI=InChI=1S/C29H38N4O3/c30-16-24-23-11-22(23)17-33(24)26(34)25(31)28-12-20-10-21(13-28)15-29(14-20,18-28)36-27(35)32-9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-25H,4-5,8-15,17-18,31H2,(H,32,35)
INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227557
SCANS=16074
55.05434	96.85228
56.050415	53.946381
68.048859	36.490925
69.070503	62.803745
70.064735	408.150421
79.055244	71.844666
80.049103	178.237625
81.033844	379.610107
81.071404	89.384758
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91.05378	247.829208
92.050102	99.82827
93.069862	824.209839
94.032776	20.797928
94.06498	642.175476
95.048248	95.194702
95.086975	96.730812
97.063667	48.973713
98.060165	56.720303
103.055595	49.120705
105.069382	539.077515
105.075508	53.470551
106.065239	175.054062
107.052109	44.120277
107.087204	170.32753
108.046661	83.987381
109.075508	202.656143
115.051285	32.982967
115.055061	94.328636
117.044632	27.340786
117.069077	444.499725
118.041771	76.80529
119.050522	66.239601
119.085991	243.20842
120.081024	184.413147
120.093491	44.46249
121.101227	94.393013
124.075775	69.16967
128.063202	44.782391
129.063095	16.847313
130.077728	123.559746
131.049072	165.060104
131.085007	1063.38208
131.091614	27.947252
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155.087296	104.250168
157.102219	42.590645
158.073303	61.629223
159.080795	79.216377
162.090195	123.152084
162.127518	8282.880859
162.137177	77.043861
162.144577	40.10281
162.156357	32.673347
163.112213	210.247437
163.119934	26.161116
164.08139	76.416451
173.095764	2861.692627
173.896484	19.705257
175.107071	37.504002
180.139145	135.21904
185.120239	24.495544
187.087387	167.532181
189.102631	296.082489
190.122833	643.302673
197.106262	187.327301
220.116837	12.961061
225.104019	46.865322
225.110413	27.593901
226.16272	55.992584
236.146027	65.837204
253.16925	99.394699
254.153183	160.193329
254.159256	34.748413
263.154907	35.162971
271.180756	50.55164
281.13858	29.05241
281.164978	15723.272461
281.184418	155.601822
281.187958	29.041475
281.196716	12.788811
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282.389435	16.255753
283.167114	90.323425
283.384705	17.6814
298.191772	4095.8479
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298.224152	31.899481
299.184906	99.677979
355.238251	1287.047241
356.228363	13.372194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227558
PEPMASS=529.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
INCHI=InChI=1S/C29H38N4O3/c30-16-24-23-11-22(23)17-33(24)26(34)25(31)28-12-20-10-21(13-28)15-29(14-20,18-28)36-27(35)32-9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-25H,4-5,8-15,17-18,31H2,(H,32,35)
INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227558
SCANS=16075
38.963352	1021.210388
529.258362	1728.38269
531.277161	69.0905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227559
PEPMASS=375.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-Desmethylzopiclone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1c2nccnc2C(=O)N1c1ncc(Cl)cc1)N1CCNCC1
INCHI=InChI=1S/C16H15ClN6O3/c17-10-1-2-11(21-9-10)23-14(24)12-13(20-4-3-19-12)15(23)26-16(25)22-7-5-18-6-8-22/h1-4,9,15,18H,5-8H2
INCHIAUX=CGSFZSTXVVJLIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227559
SCANS=16076
76.018585	250.550537
83.060463	103.350037
111.9953	4361.608887
112.005646	84.409027
113.992294	328.438385
130.00589	1608.157227
132.000809	173.807434
139.005463	3894.455566
141.003006	651.887878
174.0625	51.925995
181.050354	169.779572
190.01712	434.546051
203.092941	140.245392
217.027771	4975.746094
217.042908	48.945972
218.040268	98.6707
219.023041	933.457275
245.009735	28.991644
245.022217	10035.032227
245.039444	53.361217
247.036575	137.147858
249.030655	63.615135
263.032837	135.604675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227560
PEPMASS=300.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=codeine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OC3C(O)C=CC4C5Cc(c2C43CCN5C)cc1
INCHI=InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
INCHIAUX=OROGSEYTTFOCAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227560
SCANS=16077
41.038647	187.171814
42.034004	144.013809
44.049683	991.798828
44.056313	36.570484
44.414993	41.601864
53.038826	147.372696
55.018238	539.358521
56.050037	231.667419
57.033405	280.639191
58.048492	45.10778
58.065571	1109.583618
58.071751	62.486084
67.054787	173.692856
69.033745	183.04985
71.048759	56.906677
77.038559	478.775879
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81.033752	115.667336
83.048965	151.718781
91.054443	630.191406
93.071335	147.47052
94.041809	114.586739
96.081039	94.343468
97.03006	113.883209
97.088974	33.936062
102.044968	79.384506
103.05545	174.841141
105.069008	127.172455
107.048698	190.053146
110.060181	88.944237
115.054138	1152.025391
117.069275	250.815582
121.064034	352.594849
122.035767	236.982971
127.053787	257.668091
128.062164	1166.361206
130.079575	180.011795
131.049026	139.465836
131.087997	85.591469
132.080338	121.219215
137.059326	517.885254
139.056686	60.288364
140.060471	47.937153
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302.156555	59.810112
302.666809	44.331562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227561
PEPMASS=434.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BREXPIPRAZOLE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(cc(OCCCCN3CCN(c4c5ccsc5ccc4)CC3)cc2)[nH]1
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INCHIAUX=ZKIAIYBUSXZPLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227561
SCANS=16078
42.033455	195.727524
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216.071121	276.595123
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274.645752	31.805849
274.78537	13.706808
275.137451	727.354553
434.191162	496.675934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227562
PEPMASS=487.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(C2=NN(Cc3cc(NC(=O)OCCCN(C)C)ccc3)C(=O)SC2)cc1
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INCHIAUX=VBCFJVBOSPSNFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227562
SCANS=16079
20.579315	165.0
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384.101929	110.0
442.142029	684.0
487.194519	374.285706
487.212646	50.235294
892.600037	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227564
PEPMASS=452.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=131614-02-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2C(C)N=C(c3ccccc3Cl)c3c(sc4c3CCN(C(=O)C3CC3)C4)-n12
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INCHIAUX=JEQVYSUCZLYBRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227564
SCANS=16081
38.015827	37.175243
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421.145538	76.491776
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434.096893	50.976616
435.104889	2972.123047
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438.0961	56.835648
438.120972	80.589211
450.113159	42.549667
452.130615	4995.15332
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227566
PEPMASS=406.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebivolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227566
SCANS=16083
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407.654938	11.082104
408.699799	23.048611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227567
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
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INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227567
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133.065491	65.53656
133.103043	48.645939
134.05835	26.252298
134.095596	55.149723
135.054871	334.913849
135.115921	224.300674
136.086807	48.900925
143.085739	203.387314
145.065353	746.802002
145.101273	3442.671875
145.113571	35.738125
145.118408	25.059208
147.117111	90.312675
149.106598	103.458504
155.08551	59.668613
157.102707	37.033901
158.07193	51.712872
162.061249	12.081879
162.12793	8848.31543
162.142914	85.285187
163.112244	321.067352
163.14856	26.563646
173.09584	3450.744629
180.138931	153.098465
182.097794	49.617035
184.112305	57.25753
187.086456	182.894714
189.102921	358.671387
190.123703	1048.641968
197.110428	112.744987
200.108597	91.540604
201.100906	35.076382
226.159073	73.053757
239.116211	107.136208
254.148087	44.300976
254.153564	229.308121
263.152679	107.993202
271.182251	36.122063
280.856689	15.10958
281.164764	17282.826172
281.17868	28.095659
281.183319	129.849808
282.151917	20.724684
282.192688	19.464853
282.335907	20.357836
282.921509	25.237263
283.178131	62.227394
285.379669	11.036536
298.191589	4340.062012
298.206055	53.94215
355.238739	1373.490723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227568
PEPMASS=513.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
INCHI=InChI=1S/C29H38N4O3/c30-16-24-23-11-22(23)17-33(24)26(34)25(31)28-12-20-10-21(13-28)15-29(14-20,18-28)36-27(35)32-9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-25H,4-5,8-15,17-18,31H2,(H,32,35)
INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227568
SCANS=16085
162.128113	147.325317
377.219971	115.944588
442.281403	114.694427
469.292725	57.321911
469.306854	95.541054
486.273682	132.94783
513.279663	15.880587
513.285461	1507.369629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227569
PEPMASS=529.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(OC(=O)NCCCCc4ccccc4)(C3)C1)C2
INCHI=InChI=1S/C29H38N4O3/c30-16-24-23-11-22(23)17-33(24)26(34)25(31)28-12-20-10-21(13-28)15-29(14-20,18-28)36-27(35)32-9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,20-25H,4-5,8-15,17-18,31H2,(H,32,35)
INCHIAUX=HGHNFGCQRADZFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227569
SCANS=16086
38.963783	319.048065
40.962841	81.356476
126.128914	29.186476
527.32666	32.979465
529.257812	999.415161
531.285461	14.366802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227570
PEPMASS=376.014
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1330128-70-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)NS(C)(=O)=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
INCHI=InChI=1S/C11H12F3NO6S2/c1-7(10(16)15-22(2,17)18)8-3-5-9(6-4-8)21-23(19,20)11(12,13)14/h3-7H,1-2H3,(H,15,16)
INCHIAUX=DDLPYOCJHQSVSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227570
SCANS=16087
68.994682	838.692139
77.038437	1364.250854
78.984688	287.340302
78.994942	18.708883
80.948395	26.193872
91.05468	231.248611
96.012093	597.375793
97.043808	87.886673
102.044861	183.016205
103.054268	3926.559326
103.066505	30.656544
119.049423	73.455711
120.057266	330.208832
123.058784	110.576584
189.051971	159.80896
253.014084	2400.32666
253.024551	41.804245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227571
PEPMASS=281.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHENPROCOUMON [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
INCHI=InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
INCHIAUX=DQDAYGNAKTZFIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227571
SCANS=16088
39.023479	137.289352
41.038826	125.856071
43.01828	170.838776
51.023514	89.58078
53.039013	475.686584
55.018101	182.987976
55.054134	1606.970215
65.03862	1481.473389
65.04808	77.146683
67.018204	246.867844
77.038872	4396.96875
79.054077	4504.067871
79.063614	91.584885
79.978012	22.056425
81.032906	215.63327
83.049385	2591.642334
83.058037	44.145844
91.054108	2886.427002
93.033943	1869.890503
95.048775	364.879944
102.046547	63.047577
103.054382	806.447205
105.033112	213.169922
105.044487	217.93428
105.068176	114.634369
107.049217	9227.09668
107.058113	87.749268
109.028183	407.020935
111.043434	74.148544
115.05513	765.283813
116.062553	192.247696
121.028389	14539.553711
121.039581	293.441681
122.487679	18.959846
127.039124	37.469673
127.054466	55.440277
128.061127	432.705811
131.048813	184.077423
133.030304	57.830189
147.042267	179.797043
147.080414	76.790359
160.053223	60.260895
163.039154	158.169769
175.038895	18105.71875
175.051865	18.674011
175.056107	98.964912
175.077805	12.075476
175.894302	37.109695
202.993439	30.588104
203.070343	15482.087891
203.298264	50.488178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227572
PEPMASS=669.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143120-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
INCHI=InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)
INCHIAUX=DMXRDQJVBMEHPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227572
SCANS=16089
70.064857	1648.252686
112.087059	1096.356934
115.086853	649.191772
136.074738	533.033508
170.118317	24.852179
410.155945	150.142639
583.206299	139.754807
625.243347	167.615662
651.221741	245.540665
669.230957	2215.729492
670.321716	86.003502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227573
PEPMASS=704.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)
INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227573
SCANS=16090
51.023102	19.887093
53.03896	842.663818
59.048985	84.656822
69.033569	783.947449
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81.033371	29781.791016
81.043777	453.245117
81.295227	11.40908
82.484741	23.335768
83.032715	19.494406
85.009842	51.603546
94.989357	111.324097
97.028862	887.647949
97.040375	23.003889
98.984329	107.728622
99.044518	369.75116
109.063446	57.885216
111.044182	1021.098755
112.999817	2187.948486
113.007545	83.412743
113.034737	445.280579
119.035049	386.980682
122.982857	64.394165
125.034653	115.438019
128.390015	19.770794
129.054047	477.018066
133.063156	18.954592
135.985748	52.416473
136.039581	302.75531
136.049637	118.496086
136.061707	47390.9375
136.075516	495.927856
136.400864	10.394315
136.721405	22.892612
136.82933	27.572987
136.934647	11.331628
136.954208	14.063495
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137.056442	317.671722
137.381058	17.632217
148.039185	748.102051
163.01712	92.55027
176.994629	82.901909
179.010529	22.767782
179.045441	407.963104
191.009888	47.329365
191.046432	362.74234
193.060104	121.440811
205.059235	40.074581
209.020889	2083.907471
209.056	81.38726
209.078949	84.203278
210.06279	45.461124
222.055603	29.267574
223.073303	87.078354
224.999771	116.761665
227.031647	876.539368
234.098648	407.001862
241.081055	88.262138
242.085526	57.208515
243.007233	157.444565
255.009018	784.009827
257.008209	27.662729
262.076111	76.421883
296.056976	52.441139
303.036896	299.396088
314.065613	268.297119
319.014252	73.615082
321.047302	2159.934082
321.067383	43.936958
321.108368	37.584984
321.167816	21.920504
322.056702	89.384972
337.025604	81.693222
359.054779	84.890083
363.100128	124.223145
365.035278	40.571857
401.074738	579.401001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227574
PEPMASS=296.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227574
SCANS=16091
28.030804	78.855522
38.013042	83.272354
39.02343	170.058578
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41.043781	75.949013
42.033405	84.511803
43.054356	650.554504
44.050632	39.511955
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55.01796	576.88739
56.049465	7862.441895
56.058632	31.301218
57.033005	302.410645
58.065086	972.04303
58.073608	30.632896
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65.037621	86.635757
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84.080261	634.219055
84.085587	41.274193
91.054146	4333.947754
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187.111084	111.561272
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219.10173	5030.53125
219.121078	12.518196
254.138458	918.841797
278.175232	319.641602
279.174225	49.144775
296.186279	3941.408447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227575
PEPMASS=389.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162128 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1OC(CNCCN1C(=O)CC3(CCCC3)CC1=O)CO2
INCHI=InChI=1S/C21H28N2O5/c1-26-16-5-4-6-17-20(16)28-15(14-27-17)13-22-9-10-23-18(24)11-21(12-19(23)25)7-2-3-8-21/h4-6,15,22H,2-3,7-14H2,1H3
INCHIAUX=SGVXIZFUIWWEFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227575
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44.048729	41.579781
62.060181	17.637844
65.038414	138.625778
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389.232666	56.104332
389.256866	34.331036
390.265411	19.005941
390.516937	11.801217
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016227576
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227578
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016227578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227578
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227579
SCANS=16096
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227580
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227580
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016227581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227581
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209.096375	887.19635
211.11203	1145.180908
213.091354	458.213379
213.126175	792.276367
215.105682	196.120834
219.078217	214.422272
221.09581	1517.830933
223.111603	1758.475464
225.089661	369.218781
227.106705	293.223083
233.09584	349.868713
234.133286	87.242302
235.112366	1978.125977
237.127686	682.765198
239.10675	948.457703
239.143982	566.312561
241.103653	151.763672
245.133408	330.364349
246.104095	274.558411
248.118973	723.69635
249.162415	126.626419
251.143692	1033.944824
253.119415	122.677017
253.158829	683.476501
257.131714	298.225281
259.111908	301.981567
261.128021	1310.150513
263.105438	307.935303
263.132507	252.069641
263.143463	2784.535889
267.175476	667.279602
272.120728	572.407471
273.129272	278.346649
273.164246	545.727661
275.1427	2159.32959
277.120667	429.521515
277.157959	5439.006348
279.17395	9255.500977
281.153229	857.802979
283.14563	241.871353
286.134491	1192.159546
289.157928	1287.169189
290.129486	419.18335
291.174438	6630.04541
293.152588	410.387085
295.17038	922.365784
301.158203	5498.23877
305.148743	167.99678
307.168396	767.723083
309.183472	1387.382568
319.1698	6138.772461
325.179382	381.494843
337.181366	2100.616455
355.193939	560.989746
361.179901	333.471405
379.193237	658.593384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227582
PEPMASS=551.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone acefurate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3
INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227582
SCANS=16099
123.11615	74.391235
135.004883	93.539803
303.135742	112.311363
419.175415	78.181419
419.183441	1427.726318
439.188416	3072.854492
551.20575	780.201965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227583
PEPMASS=441.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1760559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1
INCHI=InChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32)
INCHIAUX=KIOTXDQBVLNGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227583
SCANS=16100
39.023163	125.295639
41.038944	101.157372
51.023102	151.617218
59.049255	204.388596
62.015366	129.692352
63.02219	239.38649
65.038696	3243.708984
69.033875	100.816696
77.038185	203.751053
89.038765	732.333313
90.031967	173.018707
90.046326	11096.708984
90.059608	127.213928
91.054314	92169.734375
91.065628	2564.209717
91.331177	273.104614
91.337158	240.520065
92.049339	1493.268555
93.051994	229.371735
95.983345	91.377563
104.049698	110.072388
107.048561	333.86319
109.064751	5441.688965
109.081413	111.195541
114.271904	92.019783
115.055031	112.507355
117.032845	138.829926
117.043983	363.73111
118.041145	18195.292969
118.053093	942.127747
118.76609	117.218155
118.834709	170.788437
118.861046	128.15126
118.932396	88.234238
118.946014	168.054214
118.963402	92.335815
118.979836	86.786583
118.990768	158.655838
119.014305	353.899231
119.022247	116.4123
119.028465	218.885666
119.034668	253.766953
119.049438	550205.25
119.062057	58665.40625
119.142662	703.18866
119.150757	145.098892
119.356987	204.008438
119.365425	1156.703003
119.372963	916.121948
120.042839	148.338058
129.044495	234.106201
131.049667	307.59079
131.05867	389.704956
132.044434	217.868866
135.042313	322.683929
144.044754	312.423798
145.028534	645.770813
145.039612	2542.177246
146.043045	123.2108
163.050446	594.58606
165.069092	341.10498
166.078033	379.646759
169.076172	198.097763
181.065216	128.989716
181.101044	202.471283
190.078888	101.254501
191.085419	448.358368
193.075668	91.106865
194.072098	472.705719
195.076019	89.244293
206.083908	2273.30542
207.092087	12673.228516
207.110107	122.223068
209.095871	5773.590332
209.108124	246.649323
218.086792	122.443718
219.091629	2797.550781
221.073959	129.130386
233.06987	135.244324
234.079514	1060.145874
235.086716	23356.900391
235.099411	215.434631
237.102295	1256.70752
237.120575	142.970001
247.084976	416.889465
248.09549	326.36496
261.103851	430.46463
262.075073	166.497467
263.081726	29066.339844
263.101532	205.789337
275.124695	131.792587
277.134277	576.101196
309.136383	187.55072
325.133759	1108.079834
326.140015	635.205505
327.152527	113.787437
337.134644	1042.08374
338.1362	172.71817
353.128418	542.16925
354.136414	27124.353516
354.15686	249.976013
355.021576	101.39196
355.063812	239.305069
355.082581	98.597908
355.095032	138.468979
355.115906	225.396942
355.143829	269982.71875
355.167358	22943.869141
355.308594	387.805695
355.70401	738.881897
395.174438	1021.535828
396.180573	383.671143
441.180542	4310.273926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227584
PEPMASS=463.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1760559 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1
INCHI=InChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32)
INCHIAUX=KIOTXDQBVLNGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227584
SCANS=16101
317.359863	11.0
332.041595	11.0
347.184052	11.0
356.849182	11.0
357.906189	11.0
377.127502	154.0
418.834167	11.0
433.841919	11.0
473.548645	20.0
562.296265	11.0
692.6745	11.0
717.428711	11.0
823.854187	11.0
1281.821533	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227585
PEPMASS=421.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ONO-5334 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CSC(=NNC(=O)C(=O)C(NC(=O)C2CCCCCC2)C2CCOCC2)N1C
INCHI=InChI=1S/C21H34N4O4S/c1-14-13-30-21(25(14)2)24-23-20(28)18(26)17(15-9-11-29-12-10-15)22-19(27)16-7-5-3-4-6-8-16/h14-17H,3-13H2,1-2H3,(H,22,27)(H,23,28)
INCHIAUX=BTZCSXIUAFVRTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227585
SCANS=16102
26.996565	20.0
57.069912	96.0
94.926201	11.0
95.085411	111.0
98.671715	11.0
99.603737	11.0
124.084984	89.0
171.560471	11.0
303.196045	102.0
316.21933	11.0
421.26123	60.0
527.356445	11.0
735.495605	11.0
1218.760986	11.0
1238.845093	11.0
1275.464111	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227586
PEPMASS=669.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=143120-27-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCC1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C[S+]([O-])CC(C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
INCHI=InChI=1S/C26H36N8O11S/c27-26(28)29-7-1-2-15-22(40)30-10-19(36)31-17(9-21(38)39)24(42)34-18(25(43)44)11-46(45)12-20(37)32-16(23(41)33-15)8-13-3-5-14(35)6-4-13/h3-6,15-18,35H,1-2,7-12H2,(H,30,40)(H,31,36)(H,32,37)(H,33,41)(H,34,42)(H,38,39)(H,43,44)(H4,27,28,29)
INCHIAUX=DMXRDQJVBMEHPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227586
SCANS=16103
44.05056	38.477776
59.048428	23.670731
60.055058	38.643066
70.065178	730.111328
71.048935	65.680595
87.079269	65.230659
88.037354	75.035744
95.060455	96.180885
112.087006	503.0289
113.070885	48.325222
115.085556	239.066788
127.049927	60.372318
127.086929	32.549881
136.075531	441.959442
136.088013	42.987904
140.081223	76.673599
145.059296	40.597065
147.043396	21.412947
152.081207	71.62603
154.096451	25.004667
169.108444	53.824451
173.055298	37.091343
197.104721	44.882114
215.114273	38.944134
226.053894	239.974533
240.145416	37.015526
242.078094	21.119877
254.047241	64.837273
312.124115	24.449291
312.132996	70.966621
348.12558	17.007435
375.114624	41.588242
391.10675	11.031801
399.152069	22.24708
399.159607	37.529934
410.14978	145.600494
432.132965	29.906483
450.140991	46.255493
450.149567	21.597433
484.198364	23.771875
492.211182	17.166269
510.200806	14.901106
510.215149	69.618141
582.18103	25.354296
582.197388	472.261322
583.194336	34.292545
599.22406	10.785172
610.180298	14.659291
625.242249	52.563175
634.19104	18.268816
634.210815	22.220148
651.216858	138.380844
651.223511	33.197117
652.211731	22.81291
669.212219	15.063863
669.22998	1689.307861
669.235657	25.134539
670.204102	54.665298
670.219727	66.087143
670.227417	109.654076
671.200623	19.225723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227587
PEPMASS=414.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LUPITIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cc1
INCHI=InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)
INCHIAUX=IKEHSFKMCULMKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227587
SCANS=16104
44.979549	129.0
69.044739	111.0
77.037811	67.0
77.043327	12.0
81.032928	369.0
81.978027	106.0
82.027802	90.0
86.072205	88.0
86.907692	27.0
90.406555	11.0
91.055832	97.0
93.046379	84.0
95.046608	190.0
98.013489	91.0
103.034813	69.0
125.046188	75.0
130.065964	387.0
132.077988	125.0
134.083679	92.0
136.051361	103.0
146.081985	96.0
148.076248	97.0
150.064621	339.272736
153.036545	108.0
153.042374	70.0
158.060776	92.0
158.06868	111.0
172.084091	79.0
173.109589	146.0
229.112274	109.0
230.066574	36.0
243.124008	2300.176758
244.113281	98.0
244.120651	110.0
245.388535	23.0
275.095276	998.345276
275.10965	69.0
276.891785	24.0
277.090424	64.0
277.103516	92.0
288.097137	94.0
341.374664	11.0
1269.81604	125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227588
PEPMASS=296.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
INCHI=InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227588
SCANS=16105
39.023865	196.491028
41.038734	639.496338
43.054409	520.241394
44.049282	80.977859
55.017857	250.989944
56.049587	4230.111816
58.065304	1027.186279
72.080963	1130.163452
74.060356	2763.289551
77.037888	345.319031
79.054161	598.137085
84.081261	572.23822
91.054329	3058.235596
98.096184	1274.179688
103.054276	1480.731323
105.069969	2988.353516
105.079849	19.036747
107.048538	1897.859375
107.059204	54.817783
115.054825	787.346008
115.063744	49.476433
116.10743	1315.752686
117.070267	971.34375
119.048897	3551.834717
121.064827	670.643005
131.050293	165.653931
133.064987	3426.908936
141.069763	96.524178
144.056793	111.157143
145.065048	8265.191406
147.046005	68.852959
151.076736	278.796906
159.080154	477.35733
161.059372	551.153259
161.094345	127.45591
162.090652	825.760803
163.07605	802.018982
180.101166	102.93306
191.076553	70.011726
191.08255	143.244598
193.084869	1021.550659
204.140533	62.71381
219.092117	42.074215
219.102036	3042.169434
219.121033	72.548721
254.137421	804.970764
278.176178	231.057098
296.185852	2529.242676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227589
PEPMASS=459.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEXIPAFANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1
INCHI=InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3
INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227589
SCANS=16106
42.033897	199.852707
44.049194	25.44557
55.018368	102.089378
55.05434	81.448112
58.065334	182.013809
65.038841	112.68119
69.069931	926.08783
69.610107	41.408848
73.028404	178.782242
73.06469	491.081543
77.03933	93.885948
79.054199	551.805359
84.080673	547.463013
86.095787	142.209
88.039093	243.147278
89.03875	966.21759
90.039177	90.578644
90.046616	8683.063477
90.057358	89.920929
91.059258	46.348503
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227591
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016227591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227591
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427.168457	15.563787
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227592
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227592
SCANS=16109
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227593
PEPMASS=551.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone acefurate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227593
SCANS=16110
125.095367	95.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227594
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone acefurate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227594
SCANS=16111
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227595
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=KIOTXDQBVLNGIE-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016227595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227595
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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669.209595	43.664646
669.230103	2540.045898
669.255188	66.940971
669.273682	15.601371
670.229736	163.209213
671.223145	123.724983
671.229431	78.14872
671.24469	55.175568
671.252808	32.383469
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227597
PEPMASS=414.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LUPITIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IKEHSFKMCULMKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227597
SCANS=16114
28.766277	11.0
43.017834	98.0
106.066231	67.0
110.097488	121.0
132.082886	26.0
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150.067749	320.0
158.453445	11.0
177.00531	11.0
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212.113205	13.0
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243.121078	231.0
275.090363	57.0
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319.843781	11.0
419.252502	11.0
482.760132	11.0
515.786011	11.0
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688.177246	11.0
688.309082	11.0
808.179688	11.0
855.870239	20.0
1040.917725	11.0
1080.177124	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227598
PEPMASS=704.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
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INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227598
SCANS=16115
69.032784	145.733124
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136.061783	16801.851562
136.072891	83.393456
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139.053864	58.981609
148.037247	211.548813
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191.045578	85.4842
209.0215	824.653564
227.033798	216.190613
255.006287	72.055603
303.037781	172.802277
317.013916	51.435928
321.041901	128.48378
321.050507	454.862946
337.028595	84.56913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227599
PEPMASS=296.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ESMOLOL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
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INCHIAUX=AQNDDEOPVVGCPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227599
SCANS=16116
39.023491	48.383026
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43.054691	539.004822
44.049099	72.272072
45.03315	39.234356
55.017834	252.192398
56.049709	4753.160156
56.054543	242.098373
57.033482	186.675568
58.065353	493.743408
59.012718	143.568954
65.038414	155.70256
72.080658	1242.327271
74.060455	2831.936523
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84.080978	379.469971
86.095192	78.243561
91.054375	3669.242432
91.065254	50.381157
93.069969	93.054733
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100.111977	301.931213
103.054794	1213.763428
103.063797	94.129318
105.069435	2400.793945
107.048935	1354.444702
115.053741	947.363281
116.062759	81.964798
116.107071	1858.988892
117.069397	1037.170288
119.049332	3297.981934
119.085556	87.517372
120.058167	235.188232
121.065018	699.156128
123.080383	107.768623
127.054611	188.890091
131.047607	136.770325
133.064835	4209.904785
134.060501	179.826675
137.057663	134.785538
144.056488	89.024033
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146.086807	39.891747
151.073776	447.094391
155.059158	83.992561
159.0811	535.110657
161.059418	355.806854
161.097427	104.910057
162.090347	498.567902
162.098999	44.836189
163.075211	836.921692
175.076828	86.93512
180.099228	24.595196
187.074615	334.157166
191.082153	114.23484
193.085831	903.546936
204.139679	304.195679
207.100067	145.483856
219.101334	3327.075439
219.122284	32.24617
254.13887	738.291138
278.175415	42.647583
296.186066	2457.55542
297.198029	62.456291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227600
PEPMASS=459.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LEXIPAFANT [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)c1ccc(Cn2c(C)nc3c2ccnc3)cc1
INCHI=InChI=1S/C23H30N4O4S/c1-6-31-23(28)22(13-16(2)3)26(5)32(29,30)19-9-7-18(8-10-19)15-27-17(4)25-20-14-24-12-11-21(20)27/h7-12,14,16,22H,6,13,15H2,1-5H3
INCHIAUX=AQRXDPFOYJSPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227600
SCANS=16117
41.039074	120.03997
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220.101517	72.336327
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223.110458	17879.462891
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255.108536	90.31942
256.103638	74.432541
262.180267	5802.977051
262.191406	24.59569
270.068268	79.685036
271.07785	128.847
272.082245	85.024727
272.085052	73.185097
288.080139	807.029175
304.074188	380.058746
315.09317	26.480196
317.105713	1278.396606
346.143097	81.425621
385.169098	6841.87207
431.174896	2623.351074
432.208221	42.353714
458.73703	44.796852
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459.206024	39978.085938
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461.165344	28.08234
461.64801	24.816772
461.705811	25.120583
463.133057	25.673437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227602
PEPMASS=427.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SSR-181507 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)N1C2CCC1CC(CNCC1COc3c(cc(Cl)cc3)O1)C2
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INCHIAUX=VDQJQKSTXHXBME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227602
SCANS=16119
51.023342	210.50647
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429.180695	47.389015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227603
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triazolam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JOFWLTCLBGQGBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227603
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227604
PEPMASS=365.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=triazolam [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc2CN=C(c3ccccc3Cl)c3c(ccc(Cl)c3)-n12
INCHI=InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
INCHIAUX=JOFWLTCLBGQGBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227604
SCANS=16121
47.334183	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227605
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone acefurate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC(=O)C1(OC(=O)c2ccco2)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
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INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227605
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33.176785	81.831383
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309.185577	530.593201
319.169495	1965.034546
337.180756	539.528442
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227606
PEPMASS=551.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dexamethasone acefurate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DDIWRLSEGOVQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227606
SCANS=16123
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527.342712	84.0
551.223694	32.0
619.298889	99.0
637.388794	77.0
797.206543	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227607
PEPMASS=441.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL1760559 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)c2nc3ccccc3n2C=Cc2cc(OC(C)(C)C(=O)O)ccc2)cc1
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INCHIAUX=KIOTXDQBVLNGIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227607
SCANS=16124
65.038452	826.241028
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354.1362	9813.96582
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355.109833	84.898621
355.144257	113840.421875
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356.619202	19.025246
357.024353	31.417751
357.774292	37.114006
395.174988	535.312805
441.180573	1636.626099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227608
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
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INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227608
SCANS=16125
43.029202	266.52887
44.97987	212.878403
54.033703	1071.257324
68.02639	67.513481
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71.0606	6503.325684
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88.021812	109.991051
101.948891	368.068146
101.954048	59.58942
102.012375	297.855316
103.032433	176.947388
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113.016579	8879.404297
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190.020187	119.717476
190.141174	26.94021
191.02269	389.310425
242.053497	100.717705
259.076233	53.906319
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227609
PEPMASS=578.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
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INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227609
SCANS=16126
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580.104736	110.264503
580.12561	1633.018555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227610
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1191237-69-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O
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INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227610
SCANS=16127
162.03389	52.263046
165.087326	248.35762
265.092316	219.048248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227611
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
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INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227611
SCANS=16128
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169.12175	20.396608
304.202881	281.301575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227613
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227613
SCANS=16130
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115.053429	2772.575684
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116.061874	3607.817383
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157.074921	1218.700806
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187.09761	1019.843628
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198.087982	211.1875
199.097427	1743.0
199.11171	196.023804
200.05397	119.0
201.113342	1096.329712
201.139511	118.0
209.083862	123.0
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213.114166	5337.852539
216.081726	123.0
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222.102692	229.0
223.054016	141.0
223.091721	229.799057
223.098831	472.200928
225.113571	289.0
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230.122726	120.0
237.112869	1113.029419
237.125122	116.0
238.124649	263.0
239.128677	1163.876587
243.117508	155.030273
243.12381	349.969727
256.156219	183.0
284.150726	188.0
302.160431	120.0
305.17453	159.0
329.177185	326.0
338.091827	139.0
346.206116	129.0
355.122345	4963.155273
355.139343	201.0
355.180359	156.0
367.121307	2775.343506
369.13913	1084.192627
375.126587	148.0
381.138977	1005.0
393.137299	3852.969971
405.139923	291.0
408.151154	365.0
410.165039	14860.0
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411.189484	177.0
422.162109	217.765686
423.149445	2609.29834
423.204132	128.0
440.158783	334.980133
440.175903	37409.0
440.201599	129.375
517.134644	146.0
553.559814	123.0
770.72052	125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227614
PEPMASS=453.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK3326595 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)
INCHIAUX=JLCCNYVTIWRPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227614
SCANS=16131
42.033958	212.52533
43.019302	59.997189
44.050106	70.747131
45.045471	63.2108
54.034462	86.584396
55.054802	655.428406
56.049667	1811.096436
57.033447	110.632339
67.029137	380.79187
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68.049515	425.830597
72.044495	814.89032
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84.091026	230.715881
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86.060333	302.805664
91.054565	242.063904
94.040154	316.216583
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103.05426	36.905777
105.069756	1840.122192
108.054504	139.797256
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115.069016	55.780556
116.06263	117.038551
117.057106	104.939514
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121.050095	176.424255
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126.10495	114.716995
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128.064728	32.830746
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221.140915	391.141022
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233.134537	46.633789
248.151932	53.900238
249.132111	58.579983
262.16745	53.305813
264.146118	419.840515
265.13028	613.148438
272.153351	85.018913
276.145782	3633.29541
278.172638	49.708889
288.138062	51.015686
290.162018	513.927246
302.149841	38.637791
302.161438	4195.609863
302.186188	34.379757
303.153168	59.290863
306.156372	312.723541
306.192261	397.147064
310.185699	31.452337
318.161743	52.509949
320.158478	72.669777
320.172119	12699.459961
320.183868	109.433014
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321.15564	47.568588
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322.168945	136.679626
331.187988	254.101501
349.198761	809.054871
350.194122	30.865385
404.210052	34.308075
406.222443	32.979053
417.24469	32.75581
435.250336	8703.785156
435.270203	116.281364
436.280182	71.906853
437.25824	70.809486
451.245728	474.573242
453.239044	64.888145
453.260986	8074.274902
453.280609	71.391655
453.325958	45.858578
791.858093	30.778111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227615
PEPMASS=475.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK3326595 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(Nc2ncnc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
INCHI=InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)
INCHIAUX=JLCCNYVTIWRPIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227615
SCANS=16132
84.080345	34.618019
98.096718	239.708008
146.096298	75.631432
172.111755	65.089165
189.136429	38.699848
342.156189	81.339645
454.264404	40.273781
475.237274	38.266102
475.246033	343.675568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227616
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227616
SCANS=16133
42.034889	330.735596
54.034348	188.765732
56.049698	3618.914307
56.059242	22.692745
58.065876	196.649612
68.049316	272.516357
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72.080498	129.04306
77.038254	359.800507
82.053001	102.928627
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83.060715	359.728973
84.08075	15041.74707
84.092194	85.800545
85.065926	93.749512
86.058754	69.964127
91.054085	280.158722
96.068413	78.519035
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100.076843	145.812042
104.04882	752.290161
111.092522	439.964691
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316.130341	823.866821
317.124268	602.428162
329.121277	142.550781
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331.138428	652.4646
342.128784	91.609932
342.138367	65.792648
343.128998	47.767601
343.141724	1538.887329
343.152679	112.325531
345.158508	1598.754883
356.148102	115.163437
357.158142	1391.974609
369.154724	187.34816
371.172089	1023.883057
383.173737	216.68277
384.166626	787.303894
385.15744	106.292603
385.17569	9520.907227
385.202271	134.583725
398.183502	286.222076
399.195251	454.741669
400.203949	91.574844
413.206787	1372.217651
414.214874	9910.277344
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415.186737	968.431396
416.178528	81.44474
426.218781	315.130493
444.183258	54.608154
444.225708	22803.943359
444.83902	27.023388
445.264191	57.659565
445.846497	25.778002
446.225922	209.608215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227618
PEPMASS=517.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=19870-46-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227618
SCANS=16135
107.050377	75.652733
117.033875	733.589172
135.043381	1203.201904
135.055832	48.055027
145.028351	778.803528
163.039673	3617.518799
164.169006	14.610193
337.097717	52.520676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227619
PEPMASS=294.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selgantolimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C)(CO)Nc1c2ncc(F)cc2nc(N)n1
INCHI=InChI=1S/C14H20FN5O/c1-3-4-5-14(2,8-21)20-12-11-10(18-13(16)19-12)6-9(15)7-17-11/h6-7,21H,3-5,8H2,1-2H3,(H3,16,18,19,20)
INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227619
SCANS=16136
20.629095	38.0
26.675392	115.0
30.166983	85.0
33.034794	144.0
41.038616	118.0
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45.034233	105.0
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55.054359	970.0
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69.071259	313.0
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80.013	141.0
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100.007141	95.0
100.019707	142.0
101.013298	119.0
109.020355	1922.0
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111.035355	1070.474243
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117.03096	117.0
118.03727	80.0
121.019737	1084.209106
121.980667	43.0
122.273994	49.0
126.923149	97.0
135.923035	86.0
136.03035	12616.631836
136.045349	38.0
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143.033997	298.0
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180.4655	118.0
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180.996597	56.0
181.050262	415.0
181.084229	54.0
181.22374	53.0
181.291412	62.0
181.321014	37.0
181.397156	41.0
181.670135	53.0
181.989929	50.0
182.066971	150.346527
182.337585	37.0
183.650589	54.0
184.801743	45.0
188.708023	73.0
215.07399	72.0
276.159271	65.0
294.17337	573.0
294.187164	79.0
296.248871	38.0
337.539032	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227620
PEPMASS=526.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selpercatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227620
SCANS=16137
53.03883	4376.745117
53.045582	68.318436
55.018044	259.78006
65.039108	288.067139
67.054344	1735.884766
77.040337	197.059174
78.034515	292.098785
81.033356	573.075623
81.055	162.455399
92.047783	191.750366
93.057518	698.569214
94.06517	5647.576172
94.077553	270.76001
95.049889	349.562683
121.969643	33.668552
122.060188	72938.648438
122.072838	844.61261
122.381561	86.481636
122.479805	12.90064
122.644432	17.739071
122.766769	12.800303
122.805611	18.27137
123.450836	21.371658
169.061249	61.833298
186.091766	114.637932
203.117508	298.012909
265.085999	95.681641
324.144592	1265.325073
324.154266	54.410946
325.144073	90.149261
336.146332	819.422119
337.142822	114.388374
362.161469	310.892212
363.156281	95.281181
374.163086	142.431107
375.156311	295.772491
376.165802	54.32777
386.163879	325.863251
387.168365	46.844318
388.176575	2541.544922
403.187683	351.74527
419.214294	94.363472
471.210938	51.46748
509.231049	945.828674
526.255676	2516.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227622
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227622
SCANS=16139
56.049828	143.839691
65.038467	569.542664
69.070419	100.311707
80.181999	50.236713
81.070084	592.901184
82.028748	147.158844
86.06044	122.001465
86.097221	453.496155
91.034485	10.983205
91.044884	42.007771
91.054062	29201.369141
91.065872	189.978897
91.180428	16.742817
91.331345	15.85385
91.337349	21.50877
91.548897	11.360125
92.40406	35.005028
92.677528	19.818199
96.044151	204.993851
96.079628	102.739136
98.059906	1136.976196
112.076111	41.993214
123.091148	19.020477
124.075668	1252.488159
125.060799	222.298676
139.086517	151.770233
140.071274	252.347275
141.101746	573.437378
142.086426	2271.568604
146.095734	38.123535
151.123154	73.358147
157.098068	57.096874
159.11264	1469.381104
169.097397	1354.690308
176.143463	1490.583252
209.161209	21.659277
214.121201	110.849419
219.149277	39.564075
231.150284	331.483765
232.134003	1042.954102
233.141357	33.06472
249.159317	1343.630981
254.187103	146.414505
280.166473	291.208557
388.221741	202.801178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227623
PEPMASS=428.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227623
SCANS=16140
91.054703	334.344177
111.041977	16.468803
147.091156	34.354679
163.084412	53.242485
181.095367	67.756065
274.152557	32.631027
276.161041	28.924662
276.168396	242.973801
320.157104	639.01355
384.22464	656.840088
384.230713	65.746262
385.225281	69.639297
410.202423	38.000134
428.215942	5555.072754
428.238464	95.447891
428.245087	31.659023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227624
PEPMASS=523.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227624
SCANS=16141
57.036274	10.095437
109.102249	36.991287
121.031433	39.995426
163.036118	13.746203
166.993484	13.268462
284.0513	60.282261
319.151337	15.414054
523.06781	37.921886
525.074707	25.661392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227625
PEPMASS=501.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227625
SCANS=16142
39.023281	94.483948
41.038876	73.04673
41.039764	314.244049
57.033478	1183.163818
57.037586	58.572842
58.995152	57.0672
59.050289	99.068123
62.989826	420.263275
65.005562	2487.785889
65.015388	55.181648
78.984955	167.347504
81.002426	66.588676
85.009834	194.72905
92.050011	122.495934
103.022476	43.110733
115.05555	21.939827
121.031746	17878.257812
121.041298	164.86673
121.050644	24.176161
123.027069	201.668762
142.065216	90.370148
143.075714	41.128788
154.065598	287.493225
155.07309	119.623657
156.075119	60.641872
163.017532	70.333229
164.026047	534.759766
166.056122	13.438883
168.080215	1170.563721
168.096481	50.837055
169.088913	3054.071289
169.104218	43.344315
170.096222	5105.163086
170.108032	23.560789
177.03389	389.079041
178.042313	1472.386353
179.032257	28.854502
180.040192	163.298889
190.042328	414.005768
204.057556	2954.164062
205.065048	6034.529785
205.089584	82.826134
206.054962	406.849243
206.213577	19.98744
221.059982	52.223248
283.962128	15.387407
284.007385	46.497711
284.030243	83.210701
284.051025	80176.0
284.071655	630.268433
284.15802	16.76285
284.196381	25.086628
284.540039	32.629513
284.550629	31.07226
284.863342	10.924266
284.913696	15.12254
284.927399	36.906509
285.216309	20.981924
285.284241	10.910465
285.295593	22.633781
285.395935	28.722494
285.414978	12.573872
285.450897	24.875267
285.47699	22.82514
285.521118	34.597969
285.658325	20.26697
285.753601	25.529909
285.82309	26.068604
285.837952	18.059105
285.922729	12.805681
285.933868	11.698596
286.035278	57.797451
286.086304	14.265067
286.323151	35.875328
286.354126	16.3368
286.60144	11.539762
287.019501	34.087765
287.04895	40.632988
287.134308	14.802522
287.158264	16.457453
287.291351	22.524651
287.479462	11.259313
501.091949	101.492622
501.099396	305.139618
502.098969	207.833496
503.094177	198.196671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227626
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O
INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227626
SCANS=16143
28.201696	68.770401
42.034023	810.279175
46.065258	280.785248
47.049084	127.044334
55.017818	131.512482
56.049141	108.870445
58.065216	28265.287109
58.074535	323.587311
59.06152	89.54142
69.033669	242.803345
70.065704	95.772003
72.044861	236.218307
78.034081	157.565918
79.017693	122.467941
79.054169	80.026688
80.050209	124.850243
82.028946	3448.542725
83.012505	302.732422
83.049492	453.783569
84.080742	720.891968
91.053993	1655.660522
94.040894	92.279854
95.012932	75.279221
96.04361	163.680374
98.060638	202.78511
100.039001	135.087662
100.075775	313.016327
102.034019	119.293503
103.054207	483.608276
105.033569	70.105873
106.02755	122.072548
107.048912	152.288193
108.044037	155.30336
110.0606	317.115692
112.038742	399.319336
112.075241	161.549133
112.081581	72.996307
113.023193	919.897705
114.054497	114.870087
115.037979	164.58223
115.054375	1033.64856
116.049316	293.481201
117.069931	5457.167969
123.031639	250.181686
124.039566	213.687012
125.047012	262.27182
127.040237	187.507492
128.061005	210.243378
129.069672	1157.245728
130.028656	533.409302
131.049484	540.522827
135.044632	65.464615
136.039658	2654.181641
136.04718	64.777
137.049438	79.918388
138.055191	2762.075439
138.066833	94.984947
140.034424	140.833405
140.070511	683.47052
141.043274	113.762619
145.064499	107.186462
147.081223	259.511383
150.020187	79.918388
154.052063	78.288872
156.045761	92.792122
156.058319	91.594978
156.065018	2104.052734
156.080002	83.616844
160.112274	208.081284
162.128967	123.754364
164.071335	81.986404
166.050125	74.076477
168.065628	33579.449219
168.078278	219.206238
168.083115	66.169846
168.096939	64.160217
169.063553	250.050842
174.128143	314.08017
177.068054	133.43338
179.059052	96.203201
182.045456	966.858704
192.065598	587.535583
192.076309	117.175804
192.08371	86.193977
194.045349	132.633255
194.07814	143.65094
204.08017	499.922913
210.075623	905.936462
215.088211	112.421692
216.080292	597.216797
218.096039	117.579926
220.060715	327.057129
222.078705	111.316216
230.096298	198.979721
232.075668	199.30835
234.091415	745.427917
242.097031	663.380615
244.114227	112.612846
250.131332	110.918282
251.045227	99.941284
252.085831	83.368042
258.090759	221.382889
266.071442	65.547531
270.091766	601.516968
270.100769	68.764496
270.111908	143.444656
282.11377	270.88327
288.101959	90.982491
294.062592	215.112564
297.088562	232.237564
300.121735	95.580734
307.071045	461.007568
309.087524	3765.906738
309.108551	74.864708
315.151001	132.98764
382.130432	131.978683
383.141327	260.762207
392.115295	65.294357
397.15506	864.494934
407.134338	166.023331
425.149414	1056.882446
443.16217	776.251221
444.168884	142.124512
470.207031	377.593231
488.172668	98.636597
488.217651	15613.208008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227627
PEPMASS=434.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL288920 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227627
SCANS=16144
43.017735	10.444379
44.187122	15.853683
65.039101	28.149786
71.049622	14.315724
91.045891	13.921114
91.054092	4140.196777
91.062637	65.627579
91.068428	17.14687
92.068817	12.469851
119.084457	25.849373
132.081512	50.356907
139.075531	10.161415
174.090805	441.137177
174.094025	28.160498
175.087891	12.75268
181.100464	23.354374
181.105103	21.518326
210.127563	13.747942
233.111603	12.885634
347.185394	10.507773
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227628
PEPMASS=508.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227628
SCANS=16145
20.431971	29.585035
35.99575	50.853741
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112.802711	36.892971
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112.862267	51.817352
112.904739	44.646664
112.911911	25.695971
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112.947914	25.604248
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112.978676	11.332736
113.001534	28.766281
113.009666	43.93734
113.024719	16.816839
113.072151	273.53244
113.147354	25.531256
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113.224632	10.710591
113.23642	24.017822
113.26255	15.320588
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113.459648	22.940399
113.493439	18.113674
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113.69503	14.74014
113.754013	36.840248
113.775322	17.68297
113.817314	21.60899
114.077026	70.135246
116.158295	18.458035
119.353149	30.028097
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227629
PEPMASS=530.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227629
SCANS=16146
55.017826	326.739868
56.04958	52.466408
58.066017	442.006012
112.075699	10607.932617
112.083977	72.418777
112.09063	75.929756
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418.123871	38.449162
419.129761	390.553253
530.193176	31.345867
530.198547	199.015625
530.219666	21.98073
531.210815	33.273468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227630
PEPMASS=472.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)
INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227630
SCANS=16147
41.03915	66.281174
42.034248	57.154049
43.017677	49.86224
53.038788	372.819641
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84.081085	13263.871094
84.093193	115.010529
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98.059219	174.686951
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107.995247	37.862354
108.011375	4251.825195
108.024834	103.671974
110.009399	136.295975
160.042267	338.058136
160.05629	10.46263
162.058334	6056.008789
162.073883	12.651153
164.053726	186.042343
178.041809	13.746628
193.051971	1989.176147
194.064987	159.547623
205.053146	45.773796
213.057907	1140.008667
354.082245	53.526829
354.103485	18605.810547
354.122559	164.593094
354.130341	79.970154
354.180176	20.395538
356.267914	11.268093
356.574707	43.183151
374.109528	19969.470703
374.132355	122.616188
374.136627	48.166901
375.427948	41.342911
376.105286	301.844147
376.659058	26.573444
434.165466	789.795593
454.171936	4099.924316
454.198639	42.848137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227631
PEPMASS=578.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20266374 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1
INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)
INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227631
SCANS=16148
190.109604	39.576782
199.081223	119.043968
268.082428	48.892422
578.196655	80.823891
578.214844	593.958374
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227632
PEPMASS=556.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20266374 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1
INCHI=InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)
INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227632
SCANS=16149
44.049515	289.997375
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58.070305	61.557152
68.050148	106.193993
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96.080727	2180.475586
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107.027626	46.003445
109.052162	222.53389
117.05761	185.638824
118.06292	114.971901
119.072861	173.993362
121.052231	107.410233
122.060608	668.229187
122.07032	47.111778
131.072876	381.723297
132.044098	215.825134
133.052353	6406.391113
133.070663	29.707188
133.086838	71.519135
133.809494	10.17522
134.000458	14.033182
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134.039825	14799.285156
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134.073196	55.248932
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135.066574	791.07373
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203.100662	88.657402
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227.079193	50.262981
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245.09198	248.848618
267.092407	278.755737
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281.064209	51.615379
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281.121674	42.097652
281.127655	109.578484
282.124573	63.96859
282.294647	29.162374
293.108673	90.526741
295.122681	52.734173
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324.130737	83.453667
324.151337	72470.382812
324.172668	1154.161621
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324.675629	50.00806
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325.142334	76.038742
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326.135529	61.012737
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326.337616	24.566965
326.739502	23.599138
326.839111	22.672335
327.216858	14.815745
366.123474	114.610771
556.235779	4896.774902
556.267212	107.555565
557.21582	140.912216
558.916077	39.884052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227633
PEPMASS=459.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-90003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C(F)(F)F)ccc(C)c1
INCHI=InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31)
INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227633
SCANS=16150
53.037865	138.994339
55.018047	6569.180664
55.025665	118.959503
56.04958	136.37674
67.055161	72.15773
78.032761	92.980927
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92.04879	67.107727
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105.044991	104.234039
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107.072411	29.783697
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117.044891	106.539574
120.057648	67.956444
120.080299	430.918549
122.060188	120.340302
124.061333	343.956238
124.087959	47.390335
125.070793	724.299377
132.056259	203.284393
132.081085	48.363918
133.039734	172.558151
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134.071564	51.054363
135.055969	111.181091
137.070724	128.702011
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139.086258	2495.576416
145.07074	58.546513
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441.200592	66.538986
459.175049	14024.598633
459.198944	192.265259
460.223511	39.463348
461.176605	138.657791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227634
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227634
SCANS=16151
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119.06102	81.261047
120.048485	37.918365
120.055931	94.531662
120.0811	291.453278
121.06469	1507.64563
124.0158	369.959656
129.043777	41.763878
130.039612	134.45961
131.047546	585.44873
131.057846	80.713989
133.037674	58.160831
134.058319	154.020172
135.066589	1165.134521
135.074341	40.970139
141.008698	75.056541
145.04097	42.042473
146.07164	193.801041
147.066193	3803.587158
147.07431	177.648102
148.017456	58.425251
148.050156	115.740631
149.060776	81.920837
152.011475	83.399757
152.994125	54.288979
156.019318	102.041298
157.003967	38.057709
158.034454	127.386978
159.055145	51.646816
159.067017	219.625534
160.051361	133.071533
161.045731	388.588684
163.063232	79.26326
164.026733	59.510216
165.010269	584.027771
165.027954	46.338642
172.06189	350.510284
173.072693	54.015522
173.081848	511.280579
174.033295	58.252594
174.078156	481.820496
174.089401	56.247463
174.148209	49.218105
175.015961	275.782196
175.036026	54.391918
175.061462	2473.027832
176.056931	60.04002
178.027466	302.431427
182.036789	583.648376
183.021194	937.888245
185.070068	39.220089
196.037018	124.922173
199.016739	249.17511
199.939362	41.321133
200.033737	126.853462
200.04718	45525.277344
200.056259	69.804581
200.063934	229.335617
201.029282	303.624329
201.076996	524.261475
202.046173	37.54126
202.072311	10267.870117
202.089432	101.355103
210.078094	81.06266
211.014832	171.354797
214.074295	74.109932
216.062195	55.302597
224.04715	54.180943
226.064194	47.086601
228.042404	517.770203
228.088104	224.650879
229.025528	2321.993652
229.057388	38.060589
229.064041	58.814884
229.072098	11916.223633
229.088486	102.940071
230.068359	190.017624
238.072769	99.283844
242.054962	40.099857
246.052658	6650.522461
254.057968	2457.897705
256.082672	785.372437
256.09259	84.294022
257.064819	58.952007
272.054626	93.987297
272.068542	16893.148438
272.089691	67.609993
273.082611	44.345787
273.08844	54.965118
274.093994	3741.64209
282.050873	54.225872
300.063934	2062.820068
318.073792	6074.020508
318.08374	74.171257
318.090149	55.458603
318.09613	38.042419
330.141388	51.989578
330.150146	84.455734
352.128845	40.341179
384.163452	80.925674
402.170441	291.095551
430.089996	113.180145
430.095062	45.885475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227635
PEPMASS=523.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227635
SCANS=16152
39.023521	91.0
41.038616	197.0
43.01786	80.0
60.995049	11.0
65.039108	107.0
68.051041	97.0
84.430321	11.0
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103.367821	84.0
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110.26899	28.0
110.627174	11.0
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111.05545	15239.87207
111.06868	106.0
111.078613	45.0
111.111717	73.0
111.287277	21.0
111.368477	23.0
111.499458	61.0
111.776588	28.0
112.128891	28.0
112.338539	44.0
112.826813	25.0
127.038193	53.0
153.08844	133.0
153.10228	10134.0
153.115189	179.0
153.487076	46.0
153.734283	36.0
153.773239	43.0
154.122055	11.0
156.95047	11.0
157.515701	29.0
157.604416	11.0
158.421768	29.0
172.095779	11.0
289.190247	6572.496094
290.168274	13.0
290.201843	116.562729
291.507507	22.0
291.864258	33.0
292.151459	37.0
294.57251	28.0
309.717682	11.0
394.674561	11.0
566.729553	11.0
612.251953	11.0
659.226318	11.0
828.31488	11.0
860.793152	11.0
1000.26709	11.0
1228.916992	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227636
PEPMASS=545.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227636
SCANS=16153
79.01445	83.737022
257.063354	297.604095
311.173492	2875.84668
473.22757	240.097366
545.246765	3210.64502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227637
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227637
SCANS=16154
22.754702	66.025436
42.034161	1623.440063
44.050003	5502.77832
44.056004	116.912666
45.057709	1507.838257
56.049759	754.973572
56.058987	50.251583
57.057514	2155.893066
70.065155	5631.665527
72.081009	46038.203125
72.09066	432.722839
72.327187	25.92663
72.542847	16.765976
73.048203	24.604012
73.064629	44.491676
73.078247	79.88456
73.153534	36.24189
73.48967	11.011871
73.636185	10.026211
91.054253	731.028198
103.055283	164.889404
107.048752	116.58754
121.063896	32.003624
125.014839	134.319763
127.054367	381.190491
133.06575	64.976334
145.063843	91.675011
163.030838	247.697952
167.085419	71.629585
191.081177	27.093628
191.086975	190.304749
192.090958	41.359177
193.096603	70.501465
203.083725	140.675949
205.101013	1016.318909
206.10762	63.375614
207.080475	157.237381
207.091248	50.405392
209.095612	118.314636
216.096054	68.127045
219.082062	122.64193
219.115189	137.523605
221.096176	56.79475
231.081009	86.022926
232.088333	68.841171
234.103882	257.846466
241.102386	55.979393
242.079636	93.140762
242.108444	64.83963
247.111603	133.815002
252.091156	56.164837
254.110245	294.463684
270.134186	85.305923
271.107422	45.722595
277.074158	66.105392
279.112213	42.382591
281.096802	47.683205
282.100403	130.262436
285.126251	301.068176
297.12027	109.312172
297.130798	71.011475
298.136566	264.701508
319.087189	75.374214
333.107086	51.062592
334.115784	70.749802
343.132904	31.764729
361.129944	134.018036
370.21759	54.955978
406.193359	2587.269531
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227638
PEPMASS=367.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227638
SCANS=16155
123.040649	50.139488
138.065979	29.14979
181.083359	27.641277
193.084549	35.255089
223.096252	35.184723
307.150208	26.172001
309.125977	43.435509
367.163147	56.805672
369.188293	54.832546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227639
PEPMASS=385.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227639
SCANS=16156
123.041618	120.444633
181.082123	43.039791
183.062714	102.413422
255.120285	134.071167
385.220459	28.572968
387.199127	68.333679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227640
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227640
SCANS=16157
44.049572	155.978653
56.049694	785.09082
58.064159	92.728813
65.037773	171.047379
68.050018	281.10788
77.039139	400.195892
86.059502	584.69751
91.053841	1710.317017
103.053856	93.201126
109.007881	145.610016
109.013481	149.663025
111.02597	643.765991
115.053574	943.182373
116.048615	150.181702
116.061798	1299.504639
131.077179	81.572906
132.068451	160.288406
132.080154	201.028122
134.018387	92.839592
135.026184	347.023956
137.005676	1169.724487
139.020554	418.827789
143.057083	164.020737
143.069077	70.650185
144.079529	154.445251
145.076111	619.606262
147.093796	171.193008
155.087387	105.686707
157.074478	254.440109
158.07225	377.062408
159.093781	317.007965
171.079636	227.831635
171.09108	402.77951
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174.088364	346.365387
181.032516	1097.604248
183.079407	89.002434
184.087677	487.010254
186.101807	197.634094
188.118134	879.518982
196.044357	108.223373
198.101303	170.075775
199.097946	367.847473
201.113541	732.348267
210.10083	150.263855
211.099869	289.563354
213.1138	2891.330811
223.099365	173.071213
225.115341	131.188263
226.120422	124.797142
235.107971	143.131821
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243.124527	735.167419
254.138885	103.773933
275.132874	141.189865
286.168121	138.204117
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301.145447	79.298599
329.179962	191.015457
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352.108917	130.11557
355.122559	4671.683594
367.122559	2511.990234
381.13916	171.525909
393.137817	3685.987793
405.138367	482.587677
410.164734	13648.370117
410.18692	126.859612
413.255371	16.812622
422.168549	246.562073
423.150818	2617.512695
439.872589	28.40004
440.137665	59.692616
440.155701	106.788864
440.175049	32056.839844
440.200653	109.041435
441.568878	51.983158
441.841095	25.705839
442.017853	24.393728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227641
PEPMASS=578.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)
INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227641
SCANS=16158
55.018204	75.737564
67.054283	127.019264
69.070053	140.647797
77.03907	209.922745
79.05484	378.58667
94.04039	69.269585
97.03981	82.885353
97.065262	197.191299
107.021996	62.933022
122.03479	2764.289062
122.045372	32.939434
124.050346	136.653152
130.066635	44.239532
131.072784	1045.678101
134.036026	148.746719
150.030197	65.40786
166.041611	294.665405
168.034882	57.707043
174.065857	225.794876
182.07019	49.261047
200.081497	170.800003
213.043945	72.46331
218.09137	325.714691
220.053574	103.914795
233.019791	55.775665
247.030975	62.716412
367.077576	65.009644
385.089447	725.109497
397.085114	139.468735
411.107819	87.63533
437.1203	62.568832
463.133881	110.446556
481.145477	4910.441895
484.524963	15.769578
499.157806	240.196045
578.130859	1199.521973
582.138733	56.779125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227642
PEPMASS=526.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selpercatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227642
SCANS=16159
42.03434	65.867081
53.038982	867.609497
65.039215	23.930058
67.053993	460.368591
68.049515	72.896767
78.033653	102.597588
80.049347	65.105606
81.033821	158.237869
92.050453	161.470749
94.065346	1133.613525
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122.004669	46.107262
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122.067406	128.765488
122.074509	119.745728
123.885185	13.698248
203.117325	99.131569
324.145935	242.816406
336.14325	69.54673
336.149872	104.440247
360.14978	31.17395
362.161072	60.507782
363.155762	64.01416
374.162964	45.073593
375.170746	37.680054
386.159637	54.043674
387.165649	48.406017
388.177429	320.38028
403.184723	29.177019
509.2146	61.853634
509.231537	147.147781
526.252502	241.178818
526.261658	75.602013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227643
PEPMASS=314.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1191237-69-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O
INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)
INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227643
SCANS=16160
61.028408	52.595966
135.067093	52.199539
147.06633	262.796265
161.047638	236.447403
173.084	29.279984
177.079025	28.83923
217.070343	110.112709
219.089142	62.440434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227645
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227645
SCANS=16162
43.029423	310.482239
44.979855	233.454895
54.034027	1529.40271
69.044777	395.604675
70.994957	2050.317139
71.060356	10336.557617
71.06839	161.196014
72.058533	129.909805
85.050606	495.476685
86.005951	914.785645
88.021111	135.063492
101.949829	170.969391
102.011131	840.434265
103.031036	100.836861
110.999542	198.647003
113.016846	16039.202148
114.015099	545.634033
126.012299	52.378056
138.011581	6714.327148
147.004379	1852.362549
154.999985	54.836861
155.038483	18213.726562
155.053391	71.545097
155.995514	66.0
171.998871	519.855286
179.963791	107.516129
189.026215	25163.060547
189.043381	83.253342
191.021545	420.951935
242.053787	130.892548
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227646
PEPMASS=326.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227646
SCANS=16163
32.903225	11.0
91.054337	85.0
97.073494	74.0
100.219765	11.0
299.171387	98.0
326.184845	102.0
681.561401	11.0
1001.76062	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227647
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227647
SCANS=16164
21.491127	46.0
37.98864	116.0
43.019039	96.0
43.892868	55.0
45.816654	114.0
55.02914	92.0
55.053608	109.0
70.064751	516.0
77.038322	935.0
79.055267	102.0
81.069061	302.0
91.054298	226.0
93.070381	2749.0
93.091843	93.0
95.049179	1463.0
96.047173	29.0
97.076317	2672.0
97.679489	12.0
107.085236	491.493896
107.08947	177.506119
109.066071	310.0
123.954445	28.0
124.083878	67.0
125.070816	119.0
127.091835	157.0
133.099823	172.0
151.11116	362.038452
154.095291	1145.751465
171.20343	11.0
293.943268	11.0
304.199036	23.0
812.133545	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227648
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227648
SCANS=16165
42.034111	186.058502
44.050129	85.550346
56.049606	723.572998
68.049355	149.152908
70.065155	492.845551
82.064873	93.934715
83.059715	101.315453
84.080589	5351.980957
84.092056	188.110489
104.049347	314.489044
111.090721	103.983131
114.092064	56.541706
118.064392	111.789528
119.060463	165.225082
130.065125	209.462585
132.068634	133.381393
132.081085	495.256378
134.08403	142.638031
145.076736	96.199921
147.09198	106.533249
159.091858	79.641418
213.088242	58.069851
228.097931	69.088417
316.132874	147.056137
318.13269	239.314163
329.12561	159.423203
343.131287	106.379059
343.141357	446.257935
345.156219	461.429626
355.141785	65.326675
357.155457	440.063965
359.158142	50.223587
369.156433	227.810608
371.174561	348.898499
384.169098	176.418579
385.176361	3216.032715
388.199188	76.58683
398.182709	40.113308
399.18576	152.515137
413.209045	293.076843
414.213135	2465.25708
414.237427	79.964485
415.184906	357.930176
427.215332	49.16444
444.225708	5527.802246
444.251678	111.502419
444.293671	35.159073
447.079987	14.068519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227649
PEPMASS=517.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=19870-46-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227649
SCANS=16166
89.038719	597.604614
107.049416	259.260559
117.033363	1342.780396
135.044281	3436.931396
145.028137	1912.408081
146.256851	17.537508
163.038895	10951.018555
164.459045	21.703279
337.093506	128.58075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227650
PEPMASS=561.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sotorasib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1
INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3
INCHIAUX=NXQKSXLFSAEQCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227650
SCANS=16167
39.023426	35.464046
41.039299	83.69854
42.033733	185.28389
42.041851	35.119019
44.050087	152.015381
55.017902	510.175873
55.054287	264.063995
56.049843	419.321625
57.070885	38.573322
58.065479	263.824493
65.038429	85.589142
67.054031	517.844666
68.050049	82.222847
69.033676	275.636658
69.07045	148.072586
70.065559	94.601418
77.037842	128.022049
79.054504	233.838333
81.056152	29.835621
81.068924	167.824982
82.065048	517.744446
83.049004	94.854774
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95.048912	213.949173
96.044403	100.027542
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106.065155	724.966248
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118.06517	55.302662
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132.082886	29.13364
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134.08403	72.259186
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135.111908	34.636364
136.074417	107.100296
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138.079544	51.388748
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150.090439	53.752708
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160.077332	33.003181
276.05188	43.846012
276.058105	99.103447
291.067413	70.069901
315.065369	30.422077
317.084045	1224.91626
318.097778	34.063
324.096008	49.577637
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328.11203	32.132793
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351.107941	36.228683
364.124573	47.346783
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368.155609	91.616081
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376.153748	49.059334
379.127869	86.435524
379.138733	44.016743
380.141235	29.534437
381.153107	113.121643
381.157623	52.325504
382.153687	69.378883
407.131714	583.812988
408.126465	43.673592
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409.180786	49.406422
410.134583	92.633064
410.144928	29.061762
428.152588	4365.84668
428.17569	49.109928
430.163696	29.461479
450.173065	139.167145
451.165253	29.926409
507.222839	46.004112
507.233978	212.358475
518.237305	70.380882
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561.121826	31.624153
561.216492	119.426727
561.242065	26335.314453
561.264526	60.815502
561.271851	245.597977
562.206238	36.532188
562.292114	29.984613
564.279846	30.305031
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227652
PEPMASS=428.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+Na]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227652
SCANS=16169
91.054337	85.0
191.080505	158.0
192.257233	28.0
236.101761	70.0
319.912384	100.0
320.154694	395.889587
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340.171356	95.0
366.206543	97.0
384.227448	390.25943
410.199127	108.0
428.214325	2653.871582
428.232025	132.0
428.514832	112.0
429.272705	46.0
430.207794	167.0
430.956696	23.0
434.112091	12.0
690.702698	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227654
PEPMASS=406.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227654
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91.054413	14397.81543
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124.075043	717.621399
142.086166	614.160339
159.112152	445.3591
169.096619	434.077087
176.142639	650.675354
232.132217	307.514801
249.162216	427.687683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227656
PEPMASS=501.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227656
SCANS=16173
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46.995716	145.917084
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62.990055	293.726929
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103.020485	60.915531
121.015579	113.46701
121.031738	10312.572266
121.04261	135.390411
122.030724	268.387787
137.015869	57.461212
142.06485	209.350601
154.063797	131.751801
155.072983	63.056858
164.023819	282.89267
168.081009	1200.144531
170.095963	2963.468994
170.114685	69.061241
171.806488	23.266146
177.034409	260.95282
178.042633	1167.708252
179.031494	54.786251
180.039139	263.517548
190.042053	189.733627
191.031113	78.822258
204.057266	1624.213623
205.065125	4224.904785
205.079575	121.315659
206.053635	215.484177
207.062332	789.692505
283.959869	33.896904
284.050842	43697.441406
284.070374	175.129166
284.551788	12.158416
285.344513	36.120743
285.553894	20.182743
285.775879	29.446869
286.0224	15.276646
286.047943	8892.745117
287.668701	16.412477
501.097656	301.148499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227657
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227657
SCANS=16174
22.94416	114.0
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470.217407	86.0
471.236298	31.0
488.218689	865.485657
489.262817	130.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227658
PEPMASS=508.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227658
SCANS=16175
43.043781	43.144833
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112.153839	15.282845
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112.9636	47.471806
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113.04705	12.247977
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113.154373	19.956886
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113.524521	14.526319
113.744484	11.737854
113.821922	21.409447
114.014404	15.534146
114.176163	11.428228
114.450424	14.56367
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227659
PEPMASS=546.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
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INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227659
SCANS=16176
38.963108	193.46402
38.967163	42.171783
112.075264	446.453827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227660
PEPMASS=530.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
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INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227660
SCANS=16177
55.018208	603.59436
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112.065674	50.040977
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530.185608	27.900635
530.199341	329.833801
531.209045	39.001083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227661
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
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INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227661
SCANS=16178
41.037819	56.727989
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205.052155	62.775188
213.059128	751.127991
354.102661	9910.083008
354.120972	43.035217
374.109467	8359.429688
376.120972	72.078041
434.166565	201.297897
454.171082	2170.101807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227662
PEPMASS=578.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20266374 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00016227662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227662
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199.085236	110.463379
267.074707	86.302078
578.217834	229.43187
578.223816	91.967285
579.209412	17.984995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227663
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20266374 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1
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INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227663
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326.62915	27.635651
556.236328	2785.43457
556.263428	11.555561
558.23645	57.78236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227664
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-90003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227664
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323.136993	84.0
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349.119904	143.0
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365.152039	12084.448242
365.174713	250.0
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376.152496	91.0
377.165833	185.0
380.125916	91.0
380.701813	117.0
383.111237	109.0
384.147949	346.0
385.159271	4600.307129
387.087158	92.0
387.136475	5405.15918
387.176788	123.0
397.129303	101.0
397.160614	232.0
399.15863	175.0
399.178894	97.0
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404.139832	107.0
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407.142944	1673.597046
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419.16571	725.847717
421.155304	375.531921
427.1492	10397.97168
427.176361	83.0
428.129578	165.155167
439.16864	979.544128
441.165039	4055.256592
441.19162	147.111511
441.214752	164.0
459.054443	91.031647
459.175507	14888.170898
459.584167	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227665
PEPMASS=603.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227665
SCANS=16182
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203.069092	74.748108
211.016037	127.944214
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213.039719	43.376087
214.076263	63.274052
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228.042267	126.964638
228.085464	76.91185
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229.042084	62.892265
229.07193	7891.085938
229.080856	55.09124
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231.072495	125.679573
238.072708	39.60767
242.058731	61.832367
246.053162	3673.418701
247.08287	30.07271
254.05864	1447.276978
255.052612	67.610184
256.082794	528.263245
272.049957	29.166759
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272.085815	126.353622
274.093689	2425.925781
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283.05481	42.379444
300.061768	947.130188
318.062744	65.662903
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330.139618	27.378065
330.144958	41.829365
330.151031	53.131077
331.152954	45.513054
384.157715	73.61924
402.169098	160.020676
403.170898	42.240421
430.089966	62.993073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227666
PEPMASS=645.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-6620 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1
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INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227666
SCANS=16183
26.743982	18.658451
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548.190857	60.656403
618.222778	16.844162
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627.232971	15.682238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227667
PEPMASS=523.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
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INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227667
SCANS=16184
41.038673	273.631104
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247.141846	364.294128
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289.211823	213.622269
290.214783	36.135899
291.052124	21.986271
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227668
PEPMASS=545.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
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INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227668
SCANS=16185
107.049835	100.464485
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545.225891	65.196121
545.24707	3684.958008
545.284546	44.778946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227669
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
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INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227669
SCANS=16186
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297.12915	218.336639
325.158813	26.836422
361.136627	168.588699
406.193268	1994.947632
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227671
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
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INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227671
SCANS=16188
42.033669	154.03479
56.049606	729.61145
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170.070572	180.207443
171.091766	494.864227
174.090561	577.471191
181.032654	1169.719604
184.088089	595.822693
186.089447	174.708893
187.096924	173.788315
187.11174	70.307831
188.118546	1569.866089
198.091003	98.548737
198.103989	560.030579
199.09816	919.024048
201.11467	561.553528
211.096558	320.366272
213.112915	2742.428223
218.129532	262.358032
222.100052	193.543167
223.097183	471.205566
225.105804	155.325897
227.130005	73.206108
237.113358	867.259094
239.129425	684.336853
243.124115	326.422058
254.138611	66.165733
263.128021	148.690842
284.15094	391.437439
286.165131	65.789642
288.148438	121.171318
302.159729	66.416466
330.17746	81.451263
338.095398	59.86348
341.183289	114.805046
355.122406	6197.66748
355.143799	90.576622
367.123413	3521.890137
369.136932	785.331604
381.137726	390.999176
393.138306	5112.655273
405.13855	743.843018
408.153107	208.759094
410.148926	341.118195
410.164124	17600.667969
410.187805	165.331467
413.152069	62.239574
422.164246	171.245148
423.147949	2570.052979
423.170837	126.622444
440.150604	95.646217
440.175751	37427.445312
440.199768	451.498169
440.785919	16.11421
441.018066	56.749271
441.161835	237.030548
441.73111	32.570465
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227672
PEPMASS=578.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
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INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227672
SCANS=16189
68.01432	170.452515
69.07003	192.077255
79.05481	395.489899
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122.035362	3199.287842
124.050308	126.045113
130.064713	109.103531
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148.049179	80.963516
164.025726	172.380142
166.044403	153.675522
174.066956	763.092712
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182.039017	62.098377
189.048126	64.591164
200.082672	347.378571
218.095398	35.558037
220.053741	94.993401
224.065659	41.11935
244.050903	65.876411
385.089508	700.204163
397.089417	164.583618
463.131989	101.904854
481.14682	5125.341309
482.222351	53.369778
483.26239	17.566811
499.159393	84.008316
501.161133	88.360413
578.132507	983.526855
580.13031	254.18721
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227673
PEPMASS=526.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selpercatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227673
SCANS=16190
42.034279	44.258762
53.039093	1050.130493
54.035061	44.814404
65.038139	111.135353
67.054794	427.832275
77.039032	30.122585
78.034363	56.555195
81.033478	77.590248
92.049309	61.814686
93.057236	122.655693
94.065147	1374.738892
95.047714	45.934212
122.060349	15592.883789
122.070229	101.71714
122.07531	75.546143
123.051109	14.52324
124.075546	44.335621
203.118698	76.584724
324.144775	293.142395
336.137207	30.919546
336.143341	75.527931
336.151337	34.473213
337.147522	36.596142
348.140961	49.324268
350.161499	61.977802
360.140137	30.446613
362.161194	23.296541
375.155731	19.786381
386.163727	30.091135
387.1633	24.135424
388.178436	564.387207
509.213593	53.293758
509.229553	99.652802
526.252075	55.785858
526.259155	308.884369
527.254822	71.382126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227674
PEPMASS=314.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1191237-69-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O
INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)
INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227674
SCANS=16191
85.027534	39.23455
108.057175	44.934147
147.066162	166.264175
161.043594	167.698242
161.049591	47.643211
177.078979	109.853706
201.076508	112.202675
229.070663	107.015335
247.083328	108.657043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227675
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227675
SCANS=16192
113.017891	137.984634
193.98378	208.49411
211.004761	97.420349
239.039871	806.881592
281.06134	1120.403564
324.998199	55.896358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227676
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227676
SCANS=16193
42.034328	111.790596
43.029697	625.559143
44.980267	317.106628
54.034225	2312.329834
69.044785	286.518402
70.995277	964.130859
71.060425	11154.456055
71.069954	67.06665
85.051353	829.880737
85.994804	87.0
86.005524	673.631287
101.01767	102.295685
101.950699	94.421959
102.011971	1112.335205
111.000427	95.578041
112.991142	53.269028
113.017067	16998.914062
113.023354	239.952988
115.010651	123.687828
133.005997	261.087677
137.996719	87.943527
138.012222	7368.103516
138.022232	124.225883
147.005005	1390.298706
155.038605	18317.929688
155.053909	358.3172
157.035141	438.04071
157.054855	86.621185
172.000061	1202.871338
188.992661	34.946682
189.026474	25976.978516
189.040344	86.265877
191.02211	775.210144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227677
PEPMASS=326.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227677
SCANS=16194
22.081217	11.0
54.368076	11.0
96.145439	11.0
96.577133	11.0
97.076317	105.0
98.469345	11.0
107.807526	11.0
118.935005	11.0
137.769333	101.0
151.111023	116.0
152.054672	26.0
154.087204	90.0
159.080978	92.0
299.175964	109.0
326.184326	593.0
327.143341	14.0
384.771973	11.0
390.809235	11.0
489.019928	11.0
497.811493	11.0
568.953918	11.0
593.182739	11.0
683.274841	11.0
787.419128	11.0
848.864136	11.0
903.586914	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227678
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227678
SCANS=16195
29.594397	36.01635
51.022476	115.014572
53.038273	101.935638
55.018532	79.014542
55.029732	573.894592
55.054142	255.026138
59.049599	716.734253
65.038445	49.258251
67.05423	706.74884
70.042519	31.625126
70.065117	4087.920166
70.07756	77.930687
71.049667	162.734375
77.038948	2603.481934
77.048683	46.301098
79.054199	573.185364
80.050278	87.355949
81.070007	1356.549438
81.078178	76.72435
91.054504	2609.550537
91.063324	128.427399
93.069984	15786.094727
93.08194	98.424278
94.085274	25.067591
95.049057	8670.297852
95.085175	83.98838
95.143974	25.77492
97.067581	99.136093
97.07618	20243.839844
97.086502	254.039627
97.093109	28.444624
97.812943	44.194176
97.895088	28.299225
98.07325	260.034607
99.120125	23.747913
103.097755	14.831685
105.070221	836.737732
107.050072	71.232552
107.085632	4312.39209
107.092102	75.529381
109.064926	2316.04126
109.101326	313.018768
123.117821	115.897835
127.086555	585.196228
133.101074	1274.228882
151.111588	4873.387207
151.124588	31.06218
151.132507	32.092869
154.097427	10619.09082
154.109604	43.934498
155.079758	11.469295
155.094849	31.446701
304.202881	216.695435
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227679
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227679
SCANS=16196
42.034271	180.738693
56.049488	1278.535889
70.065536	470.108734
82.064621	180.33165
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104.051224	179.812454
106.065422	124.551132
112.075714	100.682297
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118.064613	85.611961
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132.066788	96.47332
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144.081207	107.433914
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228.096039	280.32782
303.123779	100.961601
316.128906	312.069305
329.124786	361.916351
331.139679	318.651489
342.13266	62.969078
343.140411	605.119507
345.158051	656.96582
355.143097	91.404007
357.155243	699.647522
370.152496	154.450897
371.17395	475.403992
385.174988	4372.771973
413.207306	371.553436
414.21463	3711.408936
415.056946	50.116207
444.114227	50.155621
444.225769	7468.229004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227680
PEPMASS=517.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=19870-46-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227680
SCANS=16197
77.03952	127.157646
79.053482	245.738831
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89.038383	695.182007
107.05014	617.202271
117.033134	2783.945068
135.044159	5924.775879
135.053406	143.20195
145.028168	4738.760254
163.039108	22160.453125
163.064819	96.81279
181.048645	92.16256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227682
PEPMASS=561.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sotorasib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1
INCHI=InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3
INCHIAUX=NXQKSXLFSAEQCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227682
SCANS=16199
39.023849	62.217827
41.03923	145.169464
42.034042	134.993134
44.049248	106.284569
53.039165	43.932381
55.01804	601.477905
55.023949	66.168114
55.054073	229.708282
55.057903	82.498161
56.049572	781.593079
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65.037872	71.042511
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68.050034	84.18071
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70.06543	261.006165
77.039032	89.063698
78.04171	33.532619
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80.04966	38.570858
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82.065125	401.841614
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84.069702	58.051495
84.081009	2796.568848
85.076111	106.567451
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106.065247	803.894348
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110.096657	600.937256
112.075287	151.658707
118.064468	200.16571
120.080788	407.489716
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127.087532	45.137383
132.081497	58.327549
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136.113739	62.376198
138.078125	45.112686
138.091537	6471.416504
138.101746	120.118668
147.090347	54.767773
153.103989	36.614376
155.116806	95.56031
177.103699	56.26273
248.06218	52.654305
274.08075	62.617321
276.056335	138.511795
292.071259	32.437252
317.081116	449.702942
317.086334	762.815552
318.093201	33.380493
324.094604	79.00251
325.094147	46.282822
331.101288	80.805038
331.134216	37.741726
357.113525	39.99231
366.142853	187.367599
367.099884	90.595116
374.142792	2379.580078
374.165558	80.7612
375.15097	54.914047
379.139832	55.67152
381.148804	211.479233
381.162262	46.42635
407.127319	197.758286
407.131775	589.26123
409.146881	2525.632568
409.179474	36.84713
411.135345	76.987701
411.160797	62.123825
424.159637	61.852165
428.152649	4552.486328
428.157898	67.931587
429.135071	47.091026
429.181793	36.06131
430.165802	50.509262
450.174438	277.282562
464.192688	36.027973
507.233643	101.960258
508.23288	72.616936
518.226746	35.436962
518.239929	38.844795
541.240112	29.327095
543.225281	93.272942
544.237	34.47253
561.209045	100.252701
561.218872	162.41777
561.241882	27850.767578
561.268738	171.49353
561.418945	45.250652
562.22467	302.539703
564.240845	206.694977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227684
PEPMASS=428.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227684
SCANS=16201
74.022575	126.0
81.053299	103.0
91.054466	282.0
177.063995	62.0
181.093018	124.0
191.078903	173.0
224.880753	72.0
273.135132	134.0
276.169617	151.0
315.906921	99.0
320.162048	356.0
366.212311	197.0
376.453003	57.0
384.239166	89.0
384.251465	123.0
385.228058	101.0
410.197968	105.0
411.219696	86.0
413.206329	49.0
428.215424	3225.0
428.239563	188.210663
428.536438	51.0
429.502625	26.0
430.046387	30.0
430.903412	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227685
PEPMASS=406.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CO)CC1CCNC1=O
INCHI=InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)
INCHIAUX=JUCVXDDMQHPCKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227685
SCANS=16202
56.049465	244.823959
65.03875	412.31012
79.053864	95.460945
80.049202	102.576248
81.069763	401.344818
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86.061424	209.396362
86.09626	392.338776
91.054207	28866.345703
91.061295	33.511398
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91.727745	18.564869
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92.034904	29.10301
96.043106	234.160538
96.081268	158.087006
98.06028	610.454346
105.40107	83.069
124.074898	1798.565796
125.061562	132.8965
134.095474	58.867134
141.102676	521.282043
142.086807	2212.718994
159.11319	1061.821655
169.097214	1175.355347
176.143204	1418.187134
214.121674	258.508301
231.150925	222.587219
232.129562	29.520226
232.134094	926.583679
249.160278	1508.93103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227686
PEPMASS=523.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227686
SCANS=16203
170.095108	30.489491
284.049133	204.380264
522.200684	25.807348
523.081299	130.008682
525.079224	28.78723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227687
PEPMASS=501.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227687
SCANS=16204
41.039227	400.964935
44.9795	95.833282
57.033913	1005.697205
59.048973	107.156303
62.990402	445.342865
65.005653	1411.558594
78.984741	212.956375
81.000328	84.263443
121.031708	13524.514648
137.016373	67.342827
154.066376	196.644714
163.017395	48.959858
164.027908	386.824249
166.022125	30.611479
168.080658	1010.715515
169.088379	2686.48877
170.096512	3239.391357
177.033752	475.380981
190.041809	330.759399
204.057144	2034.737915
205.065598	5162.516113
206.055527	557.595581
284.05069	53621.953125
284.070282	448.93161
284.087524	11.606738
285.06778	92.060837
286.068298	117.139572
287.041779	158.467026
287.051544	75.834106
501.104614	62.684258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227688
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O
INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227688
SCANS=16205
42.03376	345.591217
46.065147	187.876144
55.018421	132.406754
56.04966	36.955532
58.030186	35.544914
58.065224	16124.700195
58.0732	130.416382
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58.881363	19.223207
59.013336	56.630581
68.049103	132.93306
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78.033516	116.582405
82.028885	1922.396362
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91.054436	902.170715
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100.03923	43.136063
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103.053299	225.946533
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115.038666	150.8517
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116.049461	323.357941
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131.049927	293.261139
136.039917	1679.580322
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160.111618	75.362968
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182.045624	509.244171
192.065094	116.487053
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194.04451	38.761482
204.079132	488.730957
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242.096146	401.901642
251.047119	55.914318
258.093292	60.643108
266.066193	102.534416
266.075287	62.763123
266.08316	44.428715
269.093719	75.714325
270.090912	308.257904
270.114441	80.016434
281.106689	37.02494
282.090942	54.551445
282.116058	104.626801
293.088165	66.089996
295.096039	19.310551
296.081177	48.229256
300.123291	30.145367
307.072327	348.14624
309.0867	1905.072388
309.100311	77.751633
309.11438	42.450821
349.096466	42.689205
357.122559	60.834866
359.141113	19.590742
392.115295	64.132576
393.120148	106.111824
397.155243	318.938446
407.137238	48.299801
408.137878	48.861317
425.152252	422.4245
443.158295	147.094116
443.164368	248.46669
452.195801	81.332649
470.207825	238.230881
471.197693	41.375446
488.218536	6520.867188
488.247559	54.027046
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227689
PEPMASS=434.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL288920 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227689
SCANS=16206
65.039597	14.699183
81.070267	13.145858
91.046066	13.029997
91.054192	1048.740356
91.065773	21.013844
174.09079	78.545845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227690
PEPMASS=472.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)
INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227690
SCANS=16207
43.437946	49.205448
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56.050106	251.672684
65.038345	127.190331
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84.09153	159.510239
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98.061432	73.513199
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108.011162	3785.591797
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160.042068	167.959595
162.058228	5236.056152
164.053665	287.600403
193.053009	1499.801636
213.058945	868.011658
225.05687	63.774376
354.102692	15771.836914
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355.130798	67.878487
355.403137	10.247144
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355.706207	14.351584
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374.109436	15247.788086
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376.120575	48.190075
434.16745	724.961121
454.172394	2692.814453
454.214935	53.995522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227691
PEPMASS=556.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL20266374 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(COc2cccc(C3CCN(Cc4nc5c(cc(C(=O)O)cc5)n4CC4CCO4)CC3)n2)cc1
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SPECTRUMID=CCMSLIB00016227691
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227692
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=HYBAKUMPISVZQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227692
SCANS=16209
199.083862	85.525749
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227693
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CC-90003 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILUKRINUNLAVMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227693
SCANS=16210
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227694
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227694
SCANS=16211
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227695
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00016227695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227695
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227696
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016227696
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227697
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SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016227697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227697
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227698
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227698
SCANS=16215
43.017601	10.264093
55.055412	12.877389
62.981258	23.237906
80.948685	30.024813
91.053848	24.207941
121.060471	70.923805
123.04232	85.561119
125.021103	10.62936
137.057556	40.280396
179.069595	28.898808
181.08252	39.6903
181.092239	20.471447
191.068481	11.982248
195.100281	13.171887
197.075287	25.523438
207.096527	10.086925
223.095139	12.286301
235.13176	28.98951
255.119293	65.60981
261.147797	21.268732
268.122284	18.092152
325.166321	10.694571
382.187683	20.066294
383.204346	20.730974
383.278412	28.453878
385.181824	30.576784
386.222137	14.501963
391.212036	11.324812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227699
PEPMASS=367.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227699
SCANS=16216
80.948586	237.10173
82.946259	67.884468
137.055923	39.363682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227700
PEPMASS=313.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-IN-31 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C12H17FN6O3/c1-12(13)7(21)5(3-20)22-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18)
INCHIAUX=HPINXBYYNVDDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227700
SCANS=16217
45.033699	141.258469
55.05349	156.546753
71.013557	130.886276
73.028503	251.444794
77.040031	72.179443
83.048828	192.27597
94.039413	74.097046
103.055901	22.592695
107.036064	44.688927
109.050293	549.948425
109.063194	52.696308
119.033936	29.974482
121.049789	135.340027
123.065338	387.263855
133.037521	29.888552
134.046082	522.46991
148.06189	1895.122681
165.088348	5913.663086
165.1017	78.91758
166.085236	234.205811
223.109848	24.339151
313.141357	417.933746
313.147522	73.116806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227701
PEPMASS=376.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LML134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227701
SCANS=16218
23.864691	11.0
33.512856	131.0
40.380951	82.0
42.033833	220.0
44.049686	142.0
55.053574	2070.504883
55.502697	36.0
55.65374	15.0
56.049301	22.0
57.071018	109.0
67.054222	229.0
68.049477	186.0
70.063301	75.0
80.012749	180.0
80.049286	111.0
82.031517	120.0
82.065659	119.0
83.0718	134.0
84.069672	68.0
87.090942	271.0
87.948318	151.0
89.943527	11.0
90.749672	11.0
92.049049	262.0
92.402939	11.0
94.065041	211.0
96.043907	469.092926
96.080353	110.0
96.100365	152.0
97.039299	898.0
98.059471	119.0
99.092079	537.0
99.190292	11.0
107.061546	65.0
108.054932	275.0
109.04187	91.0
110.070969	108.0
111.055382	2482.0
111.783035	11.0
114.916565	11.0
120.043701	78.0
121.076683	84.0
121.640732	151.0
122.058556	99.0
122.096733	229.0
126.066254	106.0
129.056961	68.0
133.04657	100.0
134.057556	118.0
136.050598	465.0
137.914642	83.0
138.045624	85.0
138.065964	13562.289062
138.085037	249.914185
138.182205	22.0
138.220993	21.0
139.062943	118.286896
139.308868	24.0
139.329254	41.0
141.138535	615.0
142.663742	11.0
142.990341	26.0
143.035416	11.0
147.054077	171.0
147.060562	78.0
149.078735	111.0
151.075897	110.0
151.555038	30.0
162.073929	74.0
163.027084	28.0
163.03511	37.0
163.08725	106.0
164.082138	946.953918
164.1138	74.0
166.087494	74.0
167.11734	87.0
180.596436	11.0
185.130814	160.0
192.1129	6334.506348
192.919174	12.0
193.106827	124.0
193.1483	33.0
193.630997	13.0
194.444855	12.0
195.389923	58.0
376.233307	85.0
376.266815	40.0
377.468109	12.0
492.728363	11.0
577.382751	11.0
660.45282	11.0
721.692383	20.0
800.063843	11.0
852.738098	11.0
915.245789	11.0
1296.935547	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227702
PEPMASS=352.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCRB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(O)C1O
INCHI=InChI=1S/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2
INCHIAUX=BSDCIRGNJKZPFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227702
SCANS=16219
39.022259	312.959564
39.024197	163.040451
39.555828	107.0
41.038326	359.0
43.01757	476.0
45.033592	1110.0
45.037106	113.0
45.490417	27.0
55.017422	1074.0
56.969025	71.0
57.033058	1567.600952
57.036175	149.399048
59.049175	110.0
61.010723	107.0
61.028263	260.0
66.776711	98.0
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69.032776	901.0
69.039017	103.0
71.003784	119.0
71.012718	614.70575
73.028633	1015.0
85.027161	433.0
85.030952	175.0
85.038742	155.0
97.027931	214.0
106.975433	99.0
115.038445	305.0
123.129776	113.0
130.964188	11.0
133.048386	80.0
149.994858	112.0
150.000626	120.0
157.959366	12.0
158.967697	95.0
162.021942	130.0
181.025162	106.0
181.867172	73.0
183.757156	98.0
184.964172	103.0
185.973785	2336.048096
186.005875	120.0
186.9646	87.0
187.639542	38.0
199.011398	67.0
200.011917	110.0
212.97403	93.0
214.965881	82.0
220.943314	14127.197266
220.954269	191.802704
222.044296	12.0
222.554779	32.0
222.940994	4092.0
223.171432	23.0
227.125854	58.0
276.94278	109.0
352.445129	120.0
360.352814	55.0
499.880127	11.0
508.952545	11.0
648.335388	11.0
926.512817	11.0
996.454468	11.0
1183.576294	11.0
1236.546387	11.0
1264.918213	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227703
PEPMASS=460.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glumetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1
INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227703
SCANS=16220
20.553986	11.0
29.83206	11.0
30.758753	11.0
47.899654	11.0
76.017807	72.0
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368.16333	760.0
370.143921	28.0
370.159821	154.0
370.712219	11.0
381.040588	11.0
382.142029	75.0
384.157776	151.0
396.171478	632.006104
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414.065155	126.0
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453.946564	11.0
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461.125336	281.0
461.169586	74.0
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499.683502	11.0
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640.536682	11.0
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707.000427	11.0
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782.937439	11.0
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1138.09375	11.0
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1275.97998	11.0
1294.470581	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227704
PEPMASS=454.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
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INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227704
SCANS=16221
39.021961	72.110298
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300.091736	11.108855
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312.149719	1619.133179
312.170471	25.141273
313.144958	56.136112
313.157898	40.07814
314.146393	43.914612
325.134369	36.47121
325.146545	323.090454
351.161957	41.955975
353.165253	127.43988
353.177582	10977.439453
353.189362	30.292389
353.198242	139.3228
353.215118	20.487078
354.195679	18.035583
454.261841	1113.830688
454.284576	11.80292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227705
PEPMASS=491.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDH-305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1
INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)
INCHIAUX=DCGDPJCUIKLTDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227705
SCANS=16222
52.020023	40.017673
54.033546	17.273346
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493.18457	63.269928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227706
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227706
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357.153229	12331.172852
357.173889	65.078697
358.202667	51.37952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227707
PEPMASS=691.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227707
SCANS=16224
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595.119873	89.153984
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691.065002	30.698238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227708
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227708
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129.339142	15.014692
129.549896	21.161549
129.678299	19.166216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227709
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227709
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227710
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459.058624	28.534897
473.200653	3202.461914
473.225159	132.606995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227711
PEPMASS=373.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227711
SCANS=16228
33.525585	11.0
88.773605	12.0
113.948814	11.0
160.870453	11.0
215.419754	11.0
275.52536	11.0
496.234833	11.0
607.318604	11.0
768.275879	11.0
898.502808	11.0
1181.696655	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227712
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227712
SCANS=16229
35.326439	63.756821
50.014988	61.404526
51.023331	211.276016
63.022625	239.072449
77.038261	3267.157959
77.046394	55.096176
78.033829	919.673401
79.054398	980.860229
79.06089	43.486507
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91.053932	431.888977
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93.05616	230.8862
94.599899	43.817753
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98.039253	77.656845
104.049171	29478.75
104.061188	355.321808
104.843109	65.859276
105.03334	7331.754395
105.046036	351.881927
105.057198	3914.621338
105.913193	44.797958
106.027267	54.112518
106.047928	80.94574
106.064804	7317.586426
107.048904	366.014008
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115.05442	88.188828
116.049202	1000.430481
117.050247	89.608955
117.069862	73.122597
117.648499	74.735748
118.041046	104.21003
119.035713	49.087566
119.049568	85.235794
121.026741	58.977528
121.047874	70.369179
122.058556	58.867752
125.050835	926.977844
125.058212	45.082779
131.060043	681.403992
131.848877	106.022987
131.890854	49.243126
131.943039	60.084007
131.97229	94.435371
132.007095	143.614792
132.018555	68.141205
132.03595	125.784607
132.044601	133065.6875
132.057709	3728.29541
132.138702	44.762474
132.377167	293.63089
132.384399	300.975677
132.759476	70.756775
132.840561	46.912434
133.040268	385.751251
134.042587	74.700981
134.059845	9190.436523
134.06929	143.827988
134.075073	60.312759
135.044739	116.775368
142.064087	88.561211
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147.056458	96.942444
152.063202	126.912773
153.069763	54.069416
156.081207	57.882748
159.031662	97.317154
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160.031967	79.824501
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160.059906	99.171104
161.068039	55.361607
165.070007	209.167648
166.075943	115.888443
167.073959	47.657825
167.085327	80.481712
179.072327	170.194305
191.072495	172.331757
192.080505	478.717529
193.086075	212.215668
193.09227	44.426731
194.096863	568.619385
195.091736	272.108032
208.101364	40.933834
209.10939	170.151947
210.088959	94.793442
219.094955	168.139572
220.074402	92.071602
220.097824	66.113869
222.09259	147.77298
223.086548	272.77887
225.082642	2111.492432
237.102448	1043.840942
248.069107	67.376633
265.042175	189.462601
265.074615	224.279419
265.097961	109561.835938
265.116974	2892.155273
265.550751	39.351494
265.569794	138.152695
265.579681	185.952148
266.026123	42.968868
266.114594	182.161423
266.13974	48.239563
266.599426	50.078537
266.893402	45.551308
267.115112	104.577492
283.107117	250.34256
373.144592	563.46283
374.147552	165.135452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227714
PEPMASS=473.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227714
SCANS=16231
42.033718	301.202606
56.049953	119.105309
68.050148	127.948769
69.044472	978.007629
69.058304	103.59201
70.064835	661.505798
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84.081093	615.992737
92.049484	81.932068
93.056709	94.867416
94.040817	244.079651
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98.072159	194.982208
104.050034	73.260773
106.052818	179.966797
108.05571	124.924507
109.063194	94.090752
109.075584	605.198547
111.065895	389.33432
111.089813	175.754166
116.048767	1758.689453
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118.063889	196.288834
121.076225	646.49585
123.066261	517.607117
124.08358	105.485443
125.082207	779.792664
126.102127	105.587486
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336.133148	1788.285767
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348.130493	78.387878
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350.136322	4056.844238
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351.143372	6212.031738
352.161133	65.73291
356.187195	65.067772
359.185028	120.939728
360.134521	56.068211
363.144318	941.466919
364.151672	8229.84082
364.174408	102.848595
373.143768	180.055664
374.133209	261.387817
375.144043	2189.28833
379.175934	251.542282
386.147003	259.023712
386.169128	69.804817
389.154327	206.647858
390.167114	569.478394
393.190491	1628.56311
399.194183	92.072113
402.168732	1085.095703
403.155334	124.310432
403.175507	15682.19043
403.19928	155.203354
405.178833	362.207733
416.219421	136.688446
419.192535	467.285889
419.246613	93.189438
420.148529	77.194473
420.201935	29021.267578
420.225647	280.968842
422.209869	148.674088
433.210297	85.888588
441.189423	119.87439
456.214813	311.810303
473.240509	5673.852539
473.258636	186.396805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227716
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227716
SCANS=16233
44.049389	190.822067
46.06509	1611.368408
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366.164276	114.086006
367.157013	87.885887
488.228943	111.530663
489.236176	104.926888
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227718
PEPMASS=400.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
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INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227718
SCANS=16235
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316.163422	86.0
318.157715	91.0
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326.152283	98.0
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330.141113	70.0
339.153961	73.0
340.14679	83.0
340.207611	54.0
341.132355	96.0
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352.12088	73.0
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354.121918	38.0
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358.151367	162.0
358.170624	343.44339
361.898865	11.0
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382.167542	235.0
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400.176971	754.0
401.071808	13.0
574.232056	11.0
692.658142	21.0
705.447754	11.0
741.71051	11.0
830.612061	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227719
PEPMASS=589.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linperlisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1
INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227719
SCANS=16236
82.065277	17.262312
86.060219	174.925735
96.082031	27.845009
122.049614	65.452431
124.111534	216.91655
126.125252	15.875024
213.071335	18.580029
240.096039	18.78434
252.072586	18.366749
252.080307	308.536835
252.096893	32.216221
268.071442	23.565451
278.080902	17.615377
279.093506	63.722843
280.102631	60.981022
280.114075	30.171236
284.120819	311.528381
292.099152	42.386631
294.117065	17.491705
295.099121	35.570301
310.110229	92.636276
310.11972	116.305847
310.128723	12.027203
314.79361	31.113039
317.125671	33.952656
320.319336	32.384834
329.493622	26.571449
336.124756	160.319244
336.131531	16.982344
337.124756	133.114731
337.13269	665.572205
337.139374	29.521227
337.146149	35.952259
337.157318	11.887304
338.156158	59.305836
339.115417	63.00465
339.125427	33.715973
339.136353	52.263939
339.149597	88.748741
352.113373	31.680601
352.121857	358.042999
353.12793	17.598608
366.135345	285.003387
367.144226	1486.216919
387.091888	27.558929
445.754303	17.888765
446.032623	17.982346
446.084839	24.300474
446.092041	19.745995
446.104156	142.10994
446.129608	45934.265625
446.149323	31.717451
446.155365	633.806702
446.183167	12.182892
446.746582	11.191075
446.880127	25.224192
446.96463	19.390591
447.002991	13.980674
447.182312	11.053995
447.198608	13.744478
447.259247	26.76622
447.338776	34.728561
447.378662	13.019665
447.437347	22.952236
447.466156	19.274956
447.607452	11.576433
447.635101	12.655079
447.663727	32.324574
447.769928	22.028631
447.831177	11.03231
447.921417	12.097906
447.940887	10.534573
448.056244	10.573404
448.105743	97.864838
448.150818	21.054838
448.171692	33.456032
448.231445	15.723948
448.352631	21.195774
448.382111	12.434285
448.405365	13.287246
448.509552	14.28727
448.589905	10.386128
448.601624	10.244583
448.648651	17.969679
448.742828	16.184265
448.790405	16.596237
448.913361	15.231301
449.127045	67.188263
449.140381	55.700832
449.193939	13.485802
449.335052	10.137341
449.560181	19.123148
474.003418	39.951233
480.266327	63.170723
509.258667	50.617737
511.272461	27.019325
589.065063	14.207199
589.261169	2496.788574
589.305237	27.283829
590.240356	18.143072
591.248718	15.751576
591.277405	32.83445
592.240295	13.51196
592.256958	30.763378
593.047058	21.913555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227720
PEPMASS=590.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1
INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)
INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227720
SCANS=16237
590.190125	15.473049
590.218811	1224.073486
590.239685	26.149338
590.256287	20.79541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227721
PEPMASS=568.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1
INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)
INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227721
SCANS=16238
55.017429	82.518562
56.049747	1270.92395
77.039436	300.000122
78.046425	1172.661621
78.06076	39.262783
82.02713	266.364319
84.044075	1738.035767
88.290581	38.271397
91.054131	1539.550659
91.062096	90.056885
96.043678	180.298935
103.054192	1571.214355
103.971954	33.741943
104.004128	56.383152
104.061935	66658.726562
104.074081	1195.691895
104.358345	102.733986
104.365616	69.67588
105.03215	121.142395
105.054535	58.263298
105.080467	114.914856
110.022369	161.837646
115.053886	514.84906
118.064514	402.670074
118.075874	81.83242
119.060547	35.037754
119.086502	78.364662
120.079842	197.388962
121.028297	51.071056
121.063957	57.047901
124.038589	532.798462
128.062195	87.442307
131.049301	353.487396
132.079788	99.939217
133.027634	172.837646
135.04509	115.695427
141.06955	364.575348
143.07338	212.601822
143.084961	32.558323
144.080292	186.674362
144.087357	97.855682
145.065598	63.195423
145.081192	79.055618
146.095459	339.478424
147.036179	166.655121
148.039459	1688.782349
150.055084	778.917603
153.070724	99.830788
158.096725	474.638123
160.037827	302.732544
161.047058	137.860306
162.05545	263.343018
163.066956	6588.404785
163.074646	65.837181
166.077698	905.703979
169.064926	258.870697
175.066238	621.523804
176.062271	105.898308
179.085541	814.047974
181.101074	1335.765869
186.054214	190.753433
186.0914	7628.830566
186.1017	34.929989
187.06752	72.981926
187.074142	78.864403
187.109879	56.957993
191.084152	376.336578
194.071564	127.524239
196.114258	67.828224
203.085709	547.75116
203.096115	100.419693
204.093033	3518.672607
205.087814	63.336182
205.101135	7142.29541
205.116226	32.980251
207.081055	596.408447
209.096176	7748.911621
209.110077	127.355553
214.087753	48.343117
216.093338	660.857361
224.106873	847.744263
230.067017	107.43734
231.077255	194.152176
232.074127	46.151829
234.091278	83.230736
235.075943	4355.578613
236.073135	99.191734
237.09169	96.738899
243.07869	96.89859
243.115417	64.148613
244.082138	71.242752
248.070831	102.083107
252.101913	14101.666016
252.121933	94.421707
254.117462	319.53186
255.117432	100.444313
258.062225	141.110535
259.071381	498.350769
262.122437	105.152054
271.070404	129.960052
272.071777	49.973389
290.11731	3194.106689
291.135132	95.100792
304.097198	77.556931
306.111755	100.359009
307.144165	308.925354
308.155396	2489.753662
308.173431	56.047112
309.149689	72.739105
317.128113	85.686371
318.112976	1867.700684
319.11911	80.968414
335.138916	11772.599609
335.150726	53.3881
335.164764	88.049599
336.124634	695.786255
336.160645	111.028061
363.133698	13441.09375
363.153259	117.187767
457.202942	1696.110107
495.219818	380.861359
523.220032	118.365936
540.231628	50.375946
540.245483	33.554062
541.244141	96.471581
568.23468	11267.410156
568.26239	65.388489
569.263794	54.459377
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227722
PEPMASS=483.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=silibinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
INCHIAUX=SEBFKMXJBCUCAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227722
SCANS=16239
67.017105	75.387589
77.038651	38.653194
93.032883	86.561043
103.053711	178.668732
111.044296	151.320557
119.049347	177.120361
121.029488	125.24939
123.043884	27.584593
124.051056	51.399792
130.040161	85.960205
133.028412	221.12442
137.060654	154.965988
139.03717	126.227257
147.043411	94.839317
149.022934	344.934906
149.058044	90.393417
153.017548	1129.237549
155.049652	33.821781
159.043365	86.283478
161.05777	43.106792
162.066895	220.894394
167.035141	208.409302
187.040543	28.512194
195.029694	89.116745
229.047623	152.118057
251.070572	110.196587
257.039062	59.007164
257.045227	67.260704
271.095581	129.928436
283.097687	101.186668
295.060547	49.673275
379.116211	149.187851
419.11377	103.185471
433.091187	211.750015
435.104736	20.008585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227723
PEPMASS=505.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=silibinin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)ccc(C2Oc3c(ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)c3)OC2CO)c1
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
INCHIAUX=SEBFKMXJBCUCAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227723
SCANS=16240
46.668488	11.0
51.211674	11.0
85.792091	11.0
114.064529	114.0
117.544464	11.0
147.052933	60.0
159.082581	67.0
208.314835	11.0
215.253815	11.0
243.129211	75.0
346.134247	76.0
380.011169	20.0
572.742615	11.0
674.737	11.0
728.475952	11.0
1080.2677	21.0
1202.192993	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227724
PEPMASS=560.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)
INCHIAUX=IBCIAMOTBDGBJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227724
SCANS=16241
56.049236	700.74823
58.066055	74.203461
70.065056	185.240387
72.046524	21.297806
76.019768	25.971107
80.050125	68.292839
86.059532	307.87323
100.075562	1271.167358
109.044609	454.958313
142.004822	52.179859
144.019501	21.443333
206.067795	40.41095
234.068726	35.853039
269.033722	266.617462
269.036194	69.023666
269.081848	64.016373
270.087097	113.212288
271.031586	23.273457
271.0495	535.223511
271.099976	75.090652
273.048157	135.019363
298.085419	233.08223
299.081207	39.135834
305.059387	185.791962
307.056732	72.774254
318.10556	101.724014
322.076111	66.846138
333.056335	184.811157
333.065704	18.166479
334.061737	303.074463
334.067322	93.652359
335.052521	62.13726
336.059174	212.27713
336.079498	159.490341
336.087524	47.00388
337.084808	173.196167
338.071564	44.950321
342.10675	37.464108
351.060059	73.356796
352.072418	342.363403
353.072723	27.013472
354.057251	52.261044
354.06958	150.652008
360.077118	38.120708
378.072113	43.948093
378.082428	90.498268
379.090027	297.02359
379.138031	25.428946
407.13327	41.139324
430.113525	51.226749
431.120239	544.224609
433.117584	279.111481
443.108154	1238.401489
444.113953	121.587334
445.102417	467.415863
459.138031	36.188995
461.117828	871.620178
463.116943	371.824371
530.173523	20.367338
532.159485	22.80102
560.186279	305.153809
561.200073	42.986629
561.206848	25.458187
562.182007	85.983498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227725
PEPMASS=589.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227725
SCANS=16242
43.054176	1345.572144
44.049603	6087.589844
45.045834	107.156105
55.017792	195.245758
67.017784	1007.701721
71.08503	1233.162354
73.027855	328.799103
77.037621	197.463684
80.04847	125.630585
90.054337	1388.843994
95.048492	754.550354
98.06076	657.471497
98.985672	176.744995
103.056068	119.408035
105.044662	295.236511
106.005211	379.765106
120.056236	104.370956
121.064262	1433.010986
124.016098	654.426636
131.049454	205.749619
133.038528	81.284378
135.066162	1166.042236
147.065796	4380.921875
148.243805	12.874807
160.132248	182.245758
165.010315	236.853195
172.062454	390.335419
172.071991	102.842354
173.082855	689.606201
174.06488	158.684708
175.062256	2639.343994
178.02507	316.735748
182.036301	305.893402
183.020721	790.019165
196.039963	235.503189
200.047348	40379.828125
200.062653	401.945709
200.785645	19.343124
201.029892	497.03717
201.07579	173.129593
201.106293	27.344666
201.140625	14.500771
201.999405	45.749615
202.072205	11627.946289
202.087708	165.488937
210.082169	81.720245
211.015396	189.001541
228.04277	288.374023
229.025543	2374.315918
229.072495	13077.707031
246.052536	7947.333496
254.057907	2065.481201
256.082947	867.312683
272.06839	16458.695312
272.081299	102.256676
274.093079	4228.541016
300.062805	2131.739502
318.074036	8051.401367
370.142395	196.46524
371.147369	137.001541
388.154236	747.777527
656.342163	34.754238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227726
PEPMASS=530.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vecabrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O
INCHI=InChI=1S/C22H24ClF4N7O2/c23-12-6-11(22(25,26)27)7-13(8-12)32-15-2-1-4-34(21(15)36)16-9-33(5-3-14(16)19(29)35)20-17(24)18(28)30-10-31-20/h6-8,10,14-16,32H,1-5,9H2,(H2,29,35)(H2,28,30,31)
INCHIAUX=QLRRJMOBVVGXEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227726
SCANS=16243
53.038845	67.413925
65.037987	146.183838
67.054382	918.002808
70.065025	1670.309814
80.049301	139.312256
81.033348	484.558685
82.064644	583.834534
82.0737	21.469093
89.051186	220.95488
92.048965	131.478973
93.033516	300.361847
94.06517	62.981167
98.060104	373.850647
102.046379	112.729866
105.043022	20.363003
107.059471	146.464615
109.052017	46.335495
110.059326	2431.326904
110.067841	24.566893
110.077072	30.574455
111.044937	67.442017
112.076241	168.620041
113.042427	65.313545
114.045769	144.620239
119.06015	44.584587
123.063866	76.561211
123.069595	219.654297
124.056221	140.924484
128.049988	88.164169
129.046005	40.993912
129.05658	1577.458252
134.095886	130.128647
139.06427	54.169025
141.057129	6170.386719
141.071457	47.402149
142.052094	66.368721
146.071671	146.096329
146.096252	76.415688
147.066269	57.80373
152.060349	51.363472
153.059479	129.751389
155.037689	204.094894
155.074921	64.90358
162.089432	219.134842
165.056793	41.470695
166.078186	187.845551
172.0746	59.649586
173.083282	216.694321
176.064087	82.470955
181.086441	12.828357
193.088699	14641.131836
193.103027	100.882896
196.076279	144.57077
203.073212	78.977776
210.116623	34.994652
220.099045	77.231285
221.083466	22572.373047
221.092789	21.756361
221.100693	189.487381
222.073807	58.511906
222.114502	10.906872
222.502411	12.951583
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223.085739	57.21133
223.504715	11.186024
224.103867	45.276161
236.092178	46.281555
237.160995	42.667408
238.10994	7352.816406
238.122559	58.696861
239.083557	28.494976
239.094543	1308.031982
240.106552	59.549526
248.045609	1524.939697
250.041946	331.074097
262.144135	59.940773
265.070068	131.534409
273.062958	48.737019
274.146698	116.374695
275.051575	48.702869
287.05307	36.900887
289.072235	100.626945
290.139587	549.997864
291.050629	86.655197
291.153595	23.593342
293.066742	780.798523
294.061035	26.679579
295.063812	164.928055
307.158539	67.732529
307.170044	510.537476
317.066437	497.216339
317.074615	107.485397
318.137146	175.350494
319.054779	41.457336
319.0625	144.556122
367.08432	74.940681
373.098969	44.982628
385.090454	199.252655
467.136902	65.707336
469.158447	53.472591
485.149261	319.073975
495.133759	165.049316
497.132874	71.327156
513.017517	37.704277
513.114075	55.812984
513.142273	9313.074219
513.170715	43.686844
515.119629	115.974602
515.156433	154.41478
515.997925	13.002136
530.169006	1466.004883
532.165588	311.441406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227728
PEPMASS=434.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227728
SCANS=16245
65.038834	72.550407
91.05394	1923.838623
91.059647	64.541443
174.09111	107.265579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227729
PEPMASS=461.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227729
SCANS=16246
43.0546	133.312302
47.991268	11.88999
55.053997	764.440125
62.250957	11.025336
65.038124	234.072327
65.043068	27.086403
67.054283	683.932739
69.044937	76.358948
69.069237	60.765377
77.038445	1925.087402
79.053879	7503.930664
79.065338	42.184036
80.062271	74.715149
81.043304	50.903301
81.069595	498.075073
82.063286	103.999596
91.053947	1710.399658
91.062416	18.255501
91.068504	39.458878
92.049835	265.881165
92.976021	15.243593
93.069641	13185.439453
93.079025	144.50174
93.084427	33.268574
93.13372	27.673571
93.807274	17.712749
94.065483	158.229538
95.0588	45.425095
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103.053024	150.01152
105.069618	1890.969238
107.060463	45.040752
107.085915	325.087128
108.054573	206.458496
108.068741	98.974884
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109.101067	103.659416
111.880264	31.683266
117.044777	136.304474
119.060181	1638.812378
119.075668	56.421833
119.085304	564.411438
120.054848	28.397043
121.076042	309.345184
121.10083	9405.728516
121.114639	118.119957
123.118958	16.691992
131.059464	75.403366
133.076813	125.409676
133.102386	27.835203
134.06987	114.774979
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135.116455	24.931732
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137.09523	45.705498
144.055664	5123.492676
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148.086884	10908.613281
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160.086731	210.807175
162.066772	606.704041
162.07634	41.719963
162.10289	800.81073
166.098877	97.156029
170.070023	86.768761
171.096405	34.484501
172.08609	127.553772
174.102631	503.301117
176.119934	260.754242
180.077042	833.916321
180.087173	65.925659
182.073792	46.510368
186.101608	235.491394
188.118439	568.639648
194.070328	117.460251
196.087738	109.565788
199.104782	43.315636
200.116547	111.782951
208.08757	129.149277
212.11969	94.932503
222.10347	73.95665
227.13533	16.672335
230.091644	55.84581
236.115891	22.923275
252.147995	130.185272
254.162842	69.117157
256.180908	13856.120117
256.195892	50.905117
256.206238	62.523602
256.992798	15.879076
257.61676	17.909294
264.149689	4731.845703
264.173859	30.86433
265.159424	51.689186
291.135193	63.180729
300.167267	76.787857
300.172455	936.773743
399.229889	8118.205078
399.251587	165.218964
399.27359	24.930508
401.225922	63.65176
443.219269	4495.314941
444.25235	32.256123
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227731
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227731
SCANS=16248
43.017822	245.667343
44.013294	161.960526
55.053986	1249.036987
56.049633	307.631653
60.044018	651.671509
60.049053	66.562645
67.05294	49.237476
79.054245	418.157715
81.069908	4166.054199
81.076965	69.965202
83.085457	3387.568115
83.094009	229.137451
83.100426	51.517303
84.080406	93.800652
91.056091	127.803772
98.096481	687.103577
108.080551	636.457764
109.065018	1053.979004
126.091011	52788.914062
126.098747	97.030243
126.105408	576.178955
126.117416	17.334385
126.417427	47.986275
126.424492	42.785366
126.733307	11.050694
126.916573	17.24411
127.046196	11.433535
127.075897	657.782104
127.353996	23.735317
140.105713	280.996277
168.102066	2274.791016
190.014908	59.500496
207.043427	147.459503
246.0793	121.348915
263.105621	13450.133789
273.087982	76.568504
287.106934	181.46283
289.088348	61.478703
305.117065	162.703461
353.154175	141.39064
354.155792	128.541718
355.145813	73.819832
370.179321	3494.201172
371.164154	505.826172
373.157776	74.993011
412.189758	1622.817627
430.20108	464.201782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227732
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227732
SCANS=16249
39.022877	65.944641
41.039543	281.28067
43.05444	857.968262
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177.079224	38.332706
178.026489	270.884033
182.036316	497.125
183.020493	698.940369
183.0327	30.589149
186.031845	45.601646
187.06189	34.401787
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199.01503	123.713554
200.025223	84.755531
200.034241	53.438858
200.047302	33702.945312
200.063904	142.209152
201.030197	96.692627
201.064789	69.802002
201.070023	57.237976
201.076401	299.361389
201.092194	35.062874
202.058029	60.556099
202.072479	8086.830566
202.084412	71.774178
202.094223	51.069427
203.068848	199.982864
204.082214	35.715622
210.031799	82.359764
211.014542	234.684418
214.073334	68.99897
215.077805	31.139275
224.032928	45.243122
224.046127	33.349869
228.042221	230.515152
228.087128	106.191757
229.026031	1800.842651
229.072128	9640.988281
229.084854	71.515701
229.091568	64.95623
230.090134	30.69561
231.069992	58.690308
242.052246	30.870453
242.060516	43.575817
246.052521	5127.109375
246.063202	62.543243
246.072342	70.759026
247.047745	76.964417
247.077316	43.853222
254.05777	1973.044922
256.083069	371.663208
257.063416	67.491699
272.068237	13194.100586
272.083679	57.112885
273.05777	33.57542
274.063293	81.057556
274.071777	40.415646
274.093109	2945.258545
275.091614	59.894688
300.062683	1639.703491
301.061432	85.282288
318.073639	4325.228027
318.094727	41.040321
330.14325	113.287666
384.15686	95.761757
402.168793	416.122772
430.090973	35.420315
430.094147	83.513016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227733
PEPMASS=543.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-2402234 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O
INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)
INCHIAUX=KNVJMHHAXCPZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227733
SCANS=16250
446.05719	16.122902
448.050934	22.988255
543.076782	46.531269
543.084473	46.972111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227734
PEPMASS=521.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-2402234 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(CO)nn(-c2c(F)cc(C(=O)Nc3c(F)cccc3Cl)c(OC(C)C(F)(F)F)c2)c1=O
INCHI=InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)
INCHIAUX=KNVJMHHAXCPZHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227734
SCANS=16251
51.002609	57.48719
56.049301	60.736855
58.028961	54.110584
68.013206	52.468628
76.017609	138.564011
77.020081	321.970215
83.029434	54.422085
86.060051	319.177917
95.016632	94.194435
96.024582	425.743744
96.035049	55.885086
97.047417	65.871941
101.070045	52.756443
107.029373	62.574043
108.024025	165.509918
109.044289	172.248566
123.006073	43.549683
123.011696	333.904175
123.024399	37.568172
123.034935	364.730927
123.042007	52.978912
123.047737	45.501514
124.019234	3319.208252
124.030067	91.933235
125.039078	80.174133
127.03566	48.187275
133.047638	71.693748
135.023941	416.645111
135.035278	70.767365
135.041336	36.405125
136.018555	332.302002
144.000931	387.30838
145.00795	700.824036
145.997253	161.889328
147.00499	71.16983
150.031403	56.2243
151.006195	1165.306641
151.029541	132.896194
151.039536	104.974472
152.024384	46.857227
152.031448	111.737679
154.030304	53.025723
161.039825	44.260658
162.010315	41.365654
162.052124	62.35313
163.017883	119.075142
165.046234	147.973755
171.034302	47.815022
171.997299	94.380234
172.037033	62.446533
177.04512	47.127163
178.01767	109.607735
178.053818	85.716148
179.024826	2237.295654
179.035217	77.018631
180.007202	205.635513
180.034576	41.352745
181.022125	142.143845
183.043015	104.452766
185.023987	41.056313
189.033798	69.064247
190.053818	53.137196
191.025192	547.506653
191.039871	64.441887
208.020523	210.242538
209.029953	117.848488
209.036026	705.0979
220.040253	223.075378
227.0448	67.786415
230.022766	39.759361
234.035004	40.671898
241.027954	40.578789
248.032578	119.612724
252.041809	50.627605
255.033401	35.438568
257.032745	43.569244
259.038574	54.263298
262.048004	46.992649
262.062531	260.443451
265.042786	68.770248
267.037842	57.255043
275.03656	43.973389
275.045807	330.681824
276.029602	40.765205
279.057068	49.273335
279.066772	303.231659
279.099976	121.15184
280.072601	5185.971191
282.067017	115.750603
287.040344	65.045547
287.046326	101.418747
298.066986	101.976509
305.053741	1132.748657
305.065857	77.078209
310.044983	40.305416
328.094879	163.141617
330.049133	169.197174
336.080627	504.958374
348.061218	65.060333
348.07135	49.940228
350.112671	432.283844
356.085724	716.072266
358.080658	908.651001
376.03598	68.170418
376.064667	44.253548
376.09198	42256.40625
376.114227	232.483017
389.106628	60.441456
425.084412	109.597931
427.078827	45.721409
503.081482	39.653851
503.09436	287.698425
521.101562	2571.237793
521.144165	46.452755
523.095032	469.200012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227735
PEPMASS=393.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227735
SCANS=16252
44.049686	180.263962
46.633331	29.910204
51.022499	368.198212
57.04422	174.034546
58.028416	1490.257812
58.038723	89.791611
68.994865	1335.508667
77.03849	11709.970703
77.046089	59.374363
77.703369	14.582139
92.048431	107.465157
93.032524	71.919472
95.049095	692.977539
97.044983	676.453308
101.037926	175.918518
102.045921	1169.541138
103.024216	116.323975
103.054054	52418.753906
103.066307	518.562927
103.072205	35.212688
103.136993	19.981293
103.349754	38.141605
103.68428	38.401966
103.91613	13.022981
104.0327	20.431215
104.049232	116.59037
105.033035	713.387451
105.037987	56.357918
105.045074	587.951233
107.047935	441.516174
120.04464	1079.243408
121.028069	4772.326172
121.036125	250.30101
121.064369	350.232025
123.060463	5196.061035
123.068787	78.884521
123.074684	19.140728
129.044968	61.310452
131.059235	451.773712
132.044296	4105.551758
132.055069	84.576126
148.0401	124.950287
149.039886	1051.124512
149.070602	552.382263
150.054123	222.32724
163.034668	103.578621
169.045547	509.429749
177.065964	1134.680908
178.073532	110.603615
187.03656	77.410568
189.052383	26858.025391
189.069061	115.411827
189.728394	11.423273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227736
PEPMASS=415.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227736
SCANS=16253
103.054276	39.475941
311.060516	116.405823
388.098114	16.382204
416.105133	20.452509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227738
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227738
SCANS=16255
39.022812	120.166885
41.038731	115.551147
42.033321	142.515503
43.017612	494.180908
44.012684	114.122673
56.049301	107.952591
59.049091	15057.635742
59.058399	200.474472
77.038635	328.374725
80.0485	229.645828
91.0541	234.378555
92.048553	247.060379
94.028061	196.783691
105.033127	208.798599
109.045151	229.032028
111.06218	121.130898
115.054451	137.342484
119.061073	140.984146
122.02359	152.8647
123.059937	646.18042
129.070496	134.86763
131.072815	146.828171
134.059189	131.67247
135.056412	287.998627
135.078461	225.865616
137.073349	404.590271
139.055237	886.122742
145.065796	371.062256
147.054657	694.031677
147.080688	126.495972
155.083664	120.793213
158.093903	189.676468
161.072556	218.755356
163.050583	115.017929
174.092255	334.384521
176.109055	131.79747
186.071579	319.451782
186.093979	153.078506
192.101654	218.901566
194.119659	286.352234
199.077881	120.124413
209.070374	252.085617
214.066071	991.853333
222.0784	99.792213
224.087067	104.456184
227.096039	107.8909
234.084869	111.115227
235.085236	107.728821
236.092209	111.786545
247.084793	113.004074
254.099075	203.910843
261.100739	308.842072
262.109894	458.117188
263.118317	104.413696
264.124084	126.813477
274.103882	133.503799
275.117584	629.819519
276.120026	1027.342041
278.105835	321.984833
279.114685	132.290482
280.11441	105.78875
283.086395	221.778763
283.094391	172.893936
289.093292	131.091202
290.105469	410.66983
291.107178	104.648682
296.103271	145.648117
302.093475	134.325104
304.112183	189.003967
305.090576	99.849731
308.116516	96.933327
314.138214	201.697052
316.149628	3781.549561
319.106506	113.157845
321.104706	306.153412
327.108337	144.785553
329.12088	249.116745
332.14505	288.302368
333.140106	850.983276
335.161835	225.71582
342.131653	323.470825
343.132324	159.585037
344.144623	540.353455
346.110992	395.124084
347.117096	184.024933
347.134613	96.740829
359.120544	156.364883
360.129486	336.489014
360.138458	748.766235
361.13501	4646.42334
370.120209	197.058655
371.12326	275.701782
372.124634	138.203751
373.170624	2469.453857
378.1521	141.071915
379.145752	344.748779
381.16449	153.422241
386.143829	853.162781
389.129364	722.048218
391.182587	612.608826
401.16571	5749.01709
403.182129	6173.730469
404.151672	403.163574
419.178192	2517.503418
421.192657	2774.661133
428.175751	334.212006
428.882233	98.238396
429.161835	92434.554688
429.186218	2250.954834
430.147461	517.553223
431.186646	129.096832
446.185608	185.170013
447.17215	65836.148438
447.197083	838.364441
449.202515	106.828789
456.207062	303.629547
465.183899	954.967468
474.219086	10641.694336
492.230621	184.138138
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227739
PEPMASS=413.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LHF-535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1
INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3
INCHIAUX=DBNZTRPIBJSUIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227739
SCANS=16256
41.038326	122.0
55.055454	72.0
77.041412	104.0
78.041336	85.0
80.049286	74.0
86.981812	105.0
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103.053322	551.959778
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116.04937	675.0
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120.044067	323.0
127.053955	190.0
128.061432	1136.0
128.072159	103.0
129.058746	80.0
130.800674	48.0
132.061081	133.0
141.068039	135.0
142.076447	234.0
143.085251	704.0
152.062042	199.0
155.059265	72.0
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165.066895	85.0
167.086884	98.0
179.086273	242.0
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191.083344	198.0
193.091461	269.0
196.073288	107.0
198.40477	64.0
202.074051	104.0
203.07103	118.0
204.08168	159.0
210.076019	131.0
211.08728	150.0
217.091934	83.0
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218.095108	96.0
219.102905	122.0
221.403488	77.0
223.084625	99.0
223.09166	86.0
224.097321	190.0
235.085617	272.0
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245.104614	61.0
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324.124542	110.0
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325.134796	94.0
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352.15918	132.0
352.164551	128.0
352.371429	76.0
352.881653	70.0
352.922974	45.0
353.029205	31.0
353.064606	57.0
353.097076	34.0
353.126587	46.0
353.150208	168.0
353.16394	29705.0
353.185791	427.0
353.312561	40.0
353.516266	53.0
354.124878	93.0
354.195312	215.222427
354.22226	62.0
354.657074	47.0
354.748779	42.0
355.133423	60.0
355.76712	33.0
356.087128	32.0
356.439911	52.0
356.454712	35.0
371.173767	481.0
394.512421	87.0
394.68399	87.0
395.133453	45.0
395.21225	19103.505859
395.936218	45.0
396.126862	39.0
396.14563	79.0
396.189392	110.0
396.247498	127.588234
396.295685	83.0
396.349457	36.0
396.689728	41.0
397.256134	51.0
397.472168	64.0
397.908173	47.296612
413.225067	144.0
501.229462	58.0
576.281311	91.0
627.175598	80.0
647.024353	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227740
PEPMASS=561.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227740
SCANS=16257
33.420177	11.0
47.457184	11.0
56.057529	138.0
69.070343	138.0
69.619652	28.0
77.040031	120.0
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100.046196	95.0
105.545853	11.0
124.118172	118.0
137.058289	35.0
142.487457	11.0
147.823395	11.0
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169.084442	128.0
179.004303	11.0
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220.038467	94.0
257.296173	11.0
281.870453	11.0
302.105743	121.0
302.725769	11.0
336.2677	11.0
433.33847	34.0
455.219025	11.0
501.313843	79.0
515.321777	77.0
559.328186	11.0
562.404297	107.0
735.223145	11.0
743.045654	20.0
862.839539	11.0
864.482666	11.0
994.274231	11.0
1104.018555	11.0
1174.12854	11.0
1242.629028	11.0
1273.91626	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227741
PEPMASS=583.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227741
SCANS=16258
458.151062	5137.337402
476.137268	49.159931
476.160339	1974.635132
477.378387	15.28582
478.150787	166.297058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227742
PEPMASS=598.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elexacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1
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INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227742
SCANS=16259
35.393387	95.318726
39.021019	108.248657
41.039017	366.240479
55.0438	59.647171
55.054283	11428.775391
55.063831	104.680771
57.070675	220.420853
67.053909	975.911316
69.069679	3762.557129
69.078171	47.628071
77.03891	135.627594
81.072464	83.750565
83.0868	117.253868
85.044235	83.321251
93.069382	329.699188
95.085205	5330.78418
95.094048	160.868744
97.075485	834.16449
97.100853	11578.709961
97.107391	143.060913
98.151253	25.627834
109.100922	108.336914
110.095634	33.770565
111.053986	109.442055
123.080284	109.583054
125.097778	76.935982
148.129089	55.568874
158.034042	72.163742
159.023544	844.938721
189.079437	96.817482
202.072662	169.655167
205.071899	1152.929077
214.071716	289.048218
268.126068	138.529099
299.14859	311.186493
313.12674	189.035507
326.122986	1413.647583
326.135254	48.253731
327.106293	1335.881226
329.122589	4663.869629
330.511292	24.830925
338.122833	1749.723877
339.105133	465.010773
341.120667	246.969482
353.164001	42.354153
354.113037	62.82513
355.122192	127.598907
356.130096	238.756256
365.159241	311.319733
367.138062	403.793274
381.15152	46.508739
389.049377	30.841442
395.204773	870.247803
405.187592	529.345886
406.074188	325.214478
421.181671	181.282516
422.170959	41.60014
422.216034	20606.384766
423.176208	126.773453
423.19986	12074.996094
423.247742	39.352055
438.210938	216.607315
485.118866	380.203735
502.173706	1167.642456
595.381531	472.784729
597.386719	220.855438
597.400452	72.510361
598.240967	2383.454834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227743
PEPMASS=691.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=STING-Inducer-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
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INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227743
SCANS=16260
69.035973	139.986023
97.028564	1199.750854
113.003693	47.064335
119.036041	201.185852
136.033829	36.378407
136.061844	7195.165527
137.05658	32.582821
192.969162	171.163071
232.077255	61.166824
250.092621	869.434082
312.048065	581.288757
312.055237	71.865944
328.026978	1242.729126
328.041779	84.687965
346.037323	562.914062
423.969818	791.390625
460.075531	93.310333
507.994568	77.638466
523.022949	41.703762
556.008606	1023.448792
556.021484	19.842466
561.13446	51.894424
595.119995	113.634438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227744
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227744
SCANS=16261
77.038368	774.881165
78.034363	251.211502
79.053719	180.294968
89.038734	1266.569702
90.047165	100.555931
104.049454	6276.293945
105.033508	1078.095093
105.045158	26.644245
105.051086	33.296494
106.06501	1188.159058
107.050003	142.635773
116.049103	179.05928
118.041283	89.463814
125.051582	75.375725
131.06102	63.103722
132.044235	21677.662109
132.058945	46.773804
132.187332	67.533089
133.040344	116.741028
133.842682	17.292288
134.059982	1944.974854
136.684235	35.541767
160.037613	94.904312
192.078278	15.513709
193.085632	40.196236
194.09758	64.932838
209.107407	56.282715
210.089691	66.137604
223.084244	67.628456
225.082657	450.201508
236.094055	46.571564
237.102676	421.731171
264.864685	17.408052
265.097198	17444.785156
265.116669	94.886383
265.441742	20.522728
266.348572	24.191545
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227745
PEPMASS=460.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glumetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1
INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227745
SCANS=16262
90.04464	51.622631
103.056656	42.532803
104.049637	33.363117
105.043465	33.879932
107.060669	36.347088
117.046844	30.482155
119.06134	60.116085
130.050873	17.684875
131.061127	25.603916
143.051224	30.407356
143.063873	91.597481
156.054382	47.619396
157.064636	32.648186
158.071228	1160.572144
159.08197	74.099419
170.057343	32.783966
170.070511	386.834473
172.086838	49.901875
176.077271	57.339504
176.08374	143.184662
183.069901	44.101192
185.08223	512.520447
197.082001	738.092102
198.077179	89.915657
198.083908	24.490311
198.090652	1436.667847
198.100677	36.7547
202.044052	40.074268
203.09407	15.058835
212.088745	11.034886
212.0952	27.989157
213.072266	75.968239
213.0784	263.714508
230.039825	41.125141
246.052734	65.167343
246.058044	139.13266
261.044342	110.431786
286.102234	22.0839
328.133728	33.894142
341.148346	47.568111
356.167542	20.803246
367.152679	47.193367
368.164734	183.533691
369.1539	77.00985
369.160767	174.814377
383.137817	43.651314
384.155853	195.970352
396.155365	10.90503
396.167877	148.541397
396.173126	268.594666
397.15564	48.23735
460.131012	787.42865
462.12561	43.162605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227746
PEPMASS=454.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227746
SCANS=16263
42.033756	68.235077
55.054413	345.194427
65.038918	37.186317
67.054306	129.570084
140.106552	174.361725
148.054001	71.36412
160.057816	51.501022
161.074448	110.976379
186.070755	16.914675
188.087982	247.060242
203.097137	73.69751
216.08255	166.813751
230.107788	191.941315
231.091263	44.676418
243.080338	329.575867
243.091934	438.244263
243.116272	261.704376
258.10379	5112.803711
258.121613	80.115868
269.109528	74.905273
271.107239	38.107742
279.12674	92.522835
284.118469	214.447678
284.128082	56.093933
287.127197	147.611252
287.132629	115.487869
297.127716	80.460716
297.140381	627.466431
299.130066	12263.44043
299.15036	28.562279
299.160126	23.553804
312.14743	39.082432
312.152252	600.332092
313.14502	45.948822
353.177765	4330.36084
354.170044	23.748528
454.262207	286.261353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227747
PEPMASS=598.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elexacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1
INCHI=InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)
INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227747
SCANS=16264
55.054413	6660.105957
55.060207	235.56517
58.077793	120.7258
67.054352	973.083923
69.069824	2581.404053
71.049286	187.911606
83.085228	124.69783
85.03846	154.540588
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93.069916	119.927246
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111.055344	183.25856
112.049973	197.205353
121.040428	104.927246
150.06488	176.810883
159.021866	1808.925293
159.067719	148.798553
176.051392	253.794006
177.074982	234.830429
187.06279	63.451595
189.074509	102.467827
201.077942	77.318405
202.072342	959.361023
205.07135	2592.542969
205.092285	44.544495
214.070572	636.953064
215.120911	100.116959
283.124512	211.1371
299.153076	314.782318
313.13208	74.330727
326.123688	721.526245
327.1091	690.285645
329.122314	2813.071045
338.121674	654.842712
339.102509	160.663513
339.140961	81.689415
341.124908	267.588104
355.124756	74.467827
365.158875	128.508118
367.133453	80.886955
367.167786	82.986038
395.205933	792.119324
397.221191	364.156952
405.188385	307.499695
406.072906	195.315079
421.18866	164.76413
422.217316	11321.824219
422.251404	70.467827
423.200714	7838.775391
439.20752	39.963623
502.174713	556.652344
596.382202	987.674438
598.24115	1150.17334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227749
PEPMASS=376.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LML134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227749
SCANS=16266
39.023994	164.358078
39.02438	102.495842
42.034077	1610.112183
43.029091	584.465027
44.049496	257.042236
53.038696	625.733276
54.033699	98.054611
55.041481	83.59729
55.054451	17171.664062
55.06218	113.548065
56.049492	460.870361
59.06115	88.848015
66.033684	294.864807
67.041672	461.670868
67.054161	574.918762
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69.045044	147.481308
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70.028557	116.766609
70.06562	505.896088
71.060722	100.007187
78.034126	82.674973
79.05471	376.027954
80.013428	1254.325806
80.049942	780.009644
81.0448	368.593475
82.02948	295.175415
82.065063	1485.892578
83.036827	113.188362
83.059929	390.538788
84.080849	752.747864
87.091377	1042.731445
91.053543	116.407204
92.048012	80.162209
93.045006	475.678345
93.05648	647.413513
94.028091	489.53772
94.053131	128.506454
94.065041	552.448608
95.032936	206.718979
95.061111	167.104584
96.030113	100.643921
96.043983	2394.053711
96.055466	150.545166
96.06311	72.586494
96.081184	1423.487427
97.039505	2722.249023
98.096062	174.457581
99.092262	1672.312378
106.065369	372.674377
107.049362	156.115982
107.060631	514.114014
108.055367	850.717896
108.06691	220.528061
108.081413	285.473022
109.03933	1197.875732
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109.074554	222.999924
110.071388	1833.157959
111.055336	16014.707031
112.111168	94.768196
113.0718	91.235115
113.109024	176.227066
120.044159	164.227798
120.080765	527.792419
121.03936	551.136658
121.051743	1090.127563
121.088974	466.038025
122.069336	245.883102
122.094627	258.979828
123.092224	81.422272
124.051849	141.144745
125.05584	106.07299
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132.043991	193.366684
133.039139	222.933502
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135.056564	992.616577
135.091507	266.333099
136.050598	2418.812012
136.069138	78.087746
136.075714	150.809738
136.085739	211.36586
136.094055	133.374313
137.810303	98.533058
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138.080658	2302.793213
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150.067383	453.307678
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163.086243	1692.988403
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177.090408	1003.441589
185.128235	1688.908081
185.156311	72.775276
190.098343	249.56955
192.113373	62064.535156
192.130646	607.658508
194.111786	84.997574
376.235229	816.483948
376.253479	98.111069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227750
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
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INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227750
SCANS=16267
39.023941	367.926727
41.039173	538.394531
42.034157	396.707214
43.017807	63.403332
43.054195	803.290955
55.018169	285.26474
55.02911	2989.674805
55.07391	12.364983
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56.022812	110.919861
57.045219	315.125366
68.036644	1186.160522
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69.02124	187.135941
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82.032204	66.060394
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82.046104	200.219513
82.050926	114.807457
83.023567	868.530273
83.038567	370.82254
83.047943	2287.168945
83.259979	28.415499
85.040207	97.970375
95.02462	345.087006
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110.034935	6493.758789
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111.052193	261.96698
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112.040665	171.006622
115.039665	99.70034
127.907623	76.451202
128.045517	63877.402344
128.059402	464.143738
129.043686	683.796753
129.277313	28.189898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227751
PEPMASS=473.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=darovasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1
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INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227751
SCANS=16268
28.338339	94.0
69.069748	353.0
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157.051468	92.0
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187.042542	87.0
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190.133591	5998.164062
190.143158	250.825424
190.967972	26.0
192.03949	108.0
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221.06459	368.636871
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253.07222	136.0
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370.102631	656.297485
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376.119049	73.0
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380.110687	88.0
381.002258	86.0
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384.104889	46.0
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387.850861	36.0
388.112793	15277.086914
388.132904	84.0
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388.841278	55.0
389.03952	41.0
389.203735	37.0
389.408234	23.0
389.460938	43.0
389.789551	62.0
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390.189667	63.0
391.189301	40.0
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399.891571	54.0
400.116577	361.470581
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441.377441	61.0
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456.02536	94.0
456.176086	11111.670898
456.203796	266.0
456.246765	24.0
457.606445	23.0
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457.912231	31.0
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458.806671	29.0
460.025299	31.0
460.999359	23.0
473.175598	140.0
473.201202	1169.055542
475.713196	53.0
647.210632	102.0
1200.799316	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227752
PEPMASS=473.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
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INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227752
SCANS=16269
42.034115	66.588959
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274.167633	79.374756
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336.132782	720.177612
349.140167	322.880371
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351.144196	2627.845947
352.136871	125.008553
363.144257	323.387177
364.152008	3562.756104
374.134308	81.450165
374.142914	34.536034
375.146423	894.869385
377.157745	221.842224
378.16806	246.434601
386.147217	156.867447
388.15332	110.687569
390.162445	50.166809
390.176178	119.080429
391.15863	75.226631
393.192139	631.417297
402.16748	448.318085
403.17572	5421.226562
404.227814	55.316422
416.219452	41.851994
419.194244	281.341156
420.202057	10451.75
420.227234	52.711582
422.198395	140.203445
456.207733	166.237366
456.228638	71.965889
473.24176	1580.829834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227753
PEPMASS=495.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc3ccccc3c(C)n1)c(=O)n2C
INCHI=InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3
INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227753
SCANS=16270
372.120422	81.092621
373.124695	140.764465
386.130096	146.171341
415.170563	64.235146
426.17041	46.766026
442.18399	720.141968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227754
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
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INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227754
SCANS=16271
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361.095276	595.72821
363.092072	140.518646
365.160095	307.346863
367.163025	47.01405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227755
PEPMASS=422.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227755
SCANS=16272
350.135803	48.284405
379.135529	97.892731
394.160583	68.062309
394.171722	49.539997
422.157135	281.439484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227756
PEPMASS=400.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227756
SCANS=16273
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316.152405	128.218307
323.129242	63.503906
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326.13855	743.835815
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343.143311	356.248657
352.117645	106.757843
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357.154694	55.627602
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366.133514	80.718781
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382.161133	131.503525
382.16568	436.835205
384.146332	39.468712
400.160095	138.154709
400.17627	1907.551147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227758
PEPMASS=568.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227758
SCANS=16275
56.049831	384.394226
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335.129456	267.146027
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363.134125	6681.013672
364.152588	73.978645
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457.205353	772.273071
495.231018	24.268803
523.21814	79.179619
568.219299	338.244446
568.236206	5583.857422
570.234741	17.905615
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227759
PEPMASS=611.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
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INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227759
SCANS=16276
135.066406	106.89286
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251.052429	66.557938
338.113922	1204.535156
584.194641	74.278069
585.170593	95.839653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227760
PEPMASS=589.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227760
SCANS=16277
38.015701	28.427252
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388.142822	16.028341
388.151093	251.419418
388.15979	16.325691
389.16095	20.740166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227761
PEPMASS=530.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vecabrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QLRRJMOBVVGXEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227761
SCANS=16278
55.053986	74.745125
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532.170898	251.954895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227762
PEPMASS=491.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDH-305 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1
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INCHIAUX=DCGDPJCUIKLTDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227762
SCANS=16279
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358.127625	191.828873
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476.1586	19.507524
491.180847	3290.550537
491.245483	38.891262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227763
PEPMASS=513.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IDH-305 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1cc(C(F)(F)F)ncc1
INCHI=InChI=1S/C23H22F4N6O2/c1-12-8-17(30-10-16(12)15-4-6-28-19(9-15)23(25,26)27)14(3)31-21-29-7-5-20(32-21)33-18(13(2)24)11-35-22(33)34/h4-10,13-14,18H,11H2,1-3H3,(H,29,31,32)
INCHIAUX=DCGDPJCUIKLTDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227763
SCANS=16280
177.127197	32.531853
353.180115	19.319092
513.153442	21.324873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227764
PEPMASS=461.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227764
SCANS=16281
38.017223	57.735615
43.05505	65.641014
55.054302	471.284149
65.037987	226.050079
67.054504	874.649597
67.05912	57.302074
69.069168	178.597687
77.037857	1559.88269
79.053986	6777.21875
79.06414	189.810303
80.048874	84.951286
81.044975	76.692635
81.07061	427.299561
91.05394	1595.299316
92.04882	450.85907
93.044327	53.316605
93.06974	10277.680664
93.07634	171.061859
94.064613	66.779701
95.059593	99.419533
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105.069214	866.067078
107.085419	304.733337
107.098579	66.924255
108.05574	327.999512
109.07563	127.544319
109.102211	79.144287
117.044662	20.566895
119.060387	1070.732666
119.084412	236.111618
121.064804	67.988686
121.075737	166.010132
121.101128	5912.681641
121.11013	137.504944
122.071609	329.314178
132.068466	78.898972
134.071991	36.402943
135.077393	79.785286
136.08667	5547.509277
136.099106	69.94017
136.866089	29.45816
137.07135	281.105133
144.055084	3735.291748
144.062469	73.634224
144.080826	120.637009
147.080109	64.442139
148.08696	8566.19043
148.098831	128.270157
148.112	43.821861
149.084183	156.493546
149.135742	16.462275
154.09671	76.465851
156.055573	1334.227173
156.064941	47.067001
158.070633	908.179871
160.086395	129.118515
161.131927	64.024452
162.066574	543.853638
162.100632	452.046936
166.094421	70.219002
171.078766	58.405907
172.086166	90.582054
172.099243	51.775589
174.102707	291.255829
176.120026	75.144341
180.075623	843.025269
186.105042	73.770309
188.117798	595.166687
196.087555	82.183258
199.109543	88.016861
200.118713	244.412476
208.088089	253.77124
214.135544	79.210312
222.103577	38.08128
228.148102	127.023026
236.117828	104.573219
241.16275	38.896885
254.169434	67.099602
256.180511	10816.234375
256.194977	69.283089
256.199341	33.078571
262.133331	62.621719
264.15036	3480.130371
291.137268	40.637661
300.170349	970.582825
399.191467	44.076542
399.229095	5570.133301
400.216705	32.738777
443.219055	2599.765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227766
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227766
SCANS=16283
39.021992	45.479565
43.018181	318.31839
44.013298	412.578735
55.054176	928.868896
56.049625	194.946915
60.044365	478.793121
69.071671	110.176941
79.054359	547.597595
81.069939	4345.857422
81.081833	92.985886
83.085472	3575.396484
83.099136	67.664894
91.05439	182.518036
98.096016	386.589874
108.081078	866.677368
109.064758	726.410767
109.071465	50.647087
125.998276	58.326946
126.007095	68.998917
126.065147	121.245667
126.07058	57.999683
126.091553	50039.796875
126.103889	274.987457
126.637283	23.308458
126.814598	10.563716
127.075386	479.261688
127.086731	116.681496
127.280693	40.258255
140.107025	360.290253
168.101425	2114.718506
172.073227	86.236816
190.014191	104.91452
205.039124	23.869709
207.044022	69.423462
221.060104	96.845078
246.080231	140.754776
263.105835	11139.949219
289.086975	67.868576
305.122955	31.856064
353.151428	151.480652
354.15506	60.451218
370.179138	2889.026855
371.163483	376.906311
412.190735	1342.931641
430.199402	231.383423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227768
PEPMASS=434.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227768
SCANS=16285
43.017246	66.722176
44.012634	167.710907
55.054417	547.14917
56.049885	91.275383
60.044758	241.140656
72.044617	45.177143
79.053894	107.828247
81.069946	1462.42749
81.074043	25.067476
83.085434	1713.430054
92.056999	39.695564
98.096107	332.003326
108.080566	436.6586
109.064697	544.938904
125.890198	45.242508
126.081917	93.69603
126.091415	22048.939453
126.103561	167.451431
126.107376	60.824429
126.91024	20.83275
126.990753	51.264954
127.074631	149.651398
127.086205	127.284622
127.105637	131.360107
128.010132	18.376131
168.102097	711.032898
172.074768	51.752296
207.042404	71.246841
209.037994	20.281136
227.132965	10.449375
248.076904	103.436279
263.105377	2502.063721
263.116211	82.688629
264.126495	36.851849
264.895355	37.743114
265.102692	3698.592285
265.118103	205.006821
289.101898	66.752007
355.150513	77.581573
356.154602	44.178764
370.179504	404.446045
372.177368	1097.386108
373.161499	128.409561
373.173218	89.097183
412.188354	94.517525
413.185822	119.316711
413.192902	91.768524
414.177429	83.454796
414.18631	135.308365
414.191528	202.311066
431.2034	75.62735
432.188049	29.53714
432.20047	98.214958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227769
PEPMASS=603.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227769
SCANS=16286
37.007614	34.942532
39.022995	101.739326
41.038441	153.16275
42.033955	55.059776
43.029686	28.592413
43.054432	676.860291
44.01115	25.821918
44.049839	3525.796143
44.060795	29.528343
45.033916	129.21434
45.044666	55.466618
55.017704	50.202015
57.069569	402.516754
67.018036	822.940002
70.065926	26.58296
73.028572	61.699409
77.040794	61.130318
80.04937	122.08181
82.065575	34.94783
85.101196	567.155029
90.055267	501.201111
95.050179	346.347198
98.000412	75.408279
98.060722	438.87796
99.04332	37.119831
103.054314	139.87001
105.045502	90.093788
106.005005	276.980927
119.059525	23.981253
120.056274	56.475601
120.080284	335.34549
121.065506	848.598511
124.016197	298.022797
129.045273	44.052719
130.039978	60.179337
131.049057	246.713425
133.041138	46.238331
135.066635	936.840759
135.075363	41.274097
136.059235	24.729286
141.010117	33.985176
146.070572	153.683441
147.066376	2522.048584
147.08252	28.425709
148.01474	26.892044
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148.077164	41.300144
150.03183	32.054157
152.00972	53.872585
158.035965	66.019157
159.066467	92.336617
160.01712	65.019249
160.050369	46.98016
161.045471	236.929825
162.044662	41.790184
163.060684	57.940708
165.009659	312.410065
172.056122	30.680077
172.062149	204.207428
173.047379	42.206856
173.068192	213.891312
173.081802	456.36087
174.032166	100.747482
174.086578	39.929043
175.016861	37.280777
175.062042	1461.830811
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182.036591	337.298279
183.020203	793.507568
187.050705	85.536598
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200.037003	44.90097
200.047089	27742.708984
200.059937	95.123032
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202.081116	57.417713
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203.069138	204.828857
210.027985	32.271694
210.078323	32.367252
211.016586	141.992966
213.076721	47.533012
224.030853	49.460762
224.046951	49.34745
228.042175	122.785561
228.088196	85.93335
229.025894	1314.681885
229.039566	62.751732
229.07193	6788.967773
229.090179	19.417677
230.024902	36.816662
230.063995	42.148842
242.057678	44.492203
246.052734	3085.12085
246.069122	62.593128
246.097534	26.14513
254.058365	1482.104736
254.074341	43.616371
255.054932	27.085726
256.082123	306.500519
270.052094	21.742748
272.049377	24.85424
272.05835	56.001175
272.068573	8644.240234
272.089996	38.885914
272.947906	34.825523
273.083984	47.123363
274.081024	70.70842
274.093567	1804.966675
274.114319	44.187752
275.089203	73.875885
282.05368	20.321346
300.063599	884.001099
301.071075	46.009579
318.061096	19.818703
318.073669	2768.230225
330.148163	54.357525
384.157227	40.561375
402.167328	206.838898
430.089844	60.255795
431.098053	45.151241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227770
PEPMASS=393.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227770
SCANS=16287
44.050079	92.0
57.04488	218.0
58.028214	142.0
58.19104	147.0
68.995171	372.0
77.037849	1677.0
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102.053558	142.0
103.054146	5807.810059
104.280533	44.0
105.034096	106.0
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120.047928	111.0
121.02861	560.0
121.063644	94.0
123.061287	904.0
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149.069916	74.0
177.064377	115.0
187.036087	88.0
189.051727	2596.309326
189.071411	33.0
189.378204	26.0
190.051956	204.0
190.17659	26.0
222.143372	64.0
394.304962	72.0
736.717163	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227771
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227771
SCANS=16288
43.01796	86.0
59.049305	1034.0
94.030655	161.0
133.094467	55.0
137.042526	98.0
161.114319	107.0
167.06929	76.0
173.076538	85.0
181.087067	71.0
186.090042	40.0
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215.070236	68.0
253.074707	50.0
265.130585	22.0
276.117401	116.0
290.105286	102.0
304.11142	78.0
316.145264	50.0
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344.142822	114.0
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351.147491	54.0
361.132996	375.0
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373.173279	91.0
386.140411	256.0
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403.181793	355.0
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419.179962	82.0
429.15863	1939.11853
430.184662	57.0
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431.155609	88.0
442.404236	100.0
446.188171	87.0
446.921661	78.0
447.011322	13.0
447.17038	1310.0
448.659851	30.0
474.21814	225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227772
PEPMASS=514.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227772
SCANS=16289
429.162048	49.287346
447.179504	37.080681
451.142975	236.779022
469.138977	123.321594
469.154144	1660.876099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227773
PEPMASS=413.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LHF-535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1
INCHI=InChI=1S/C27H28N2O2/c1-19(2)31-24-14-12-23(13-15-24)29-18-28-25-17-21(9-16-26(25)29)6-5-20-7-10-22(11-8-20)27(3,4)30/h5-19,30H,1-4H3
INCHIAUX=DBNZTRPIBJSUIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227773
SCANS=16290
64.930428	128.0
65.038048	335.0
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77.037796	141.0
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233.01799	86.0
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285.631134	82.0
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314.13501	124.0
323.120117	63.0
337.041473	92.0
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337.136627	54.0
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352.154114	277.432434
353.122162	103.0
353.142639	281.0
353.165466	35181.0
353.1875	168.0
353.730408	74.0
354.191376	85.0
354.203186	75.0
354.215515	92.0
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355.162811	205.0
355.478333	55.0
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356.121216	62.0
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366.167542	71.0
371.172668	556.003601
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395.038208	88.0
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395.246246	55.114037
395.512817	68.0
396.153412	62.0
396.24408	62.0
396.331604	86.0
396.706909	56.0
396.76947	51.0
396.907135	57.0
397.13559	49.0
399.207153	56.0
413.223694	278.953247
543.615173	103.0
597.667969	69.0
631.192566	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227774
PEPMASS=583.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
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INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227774
SCANS=16291
59.060074	49.444935
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123.12085	51.754452
125.097252	47.453236
135.081284	54.660072
458.151215	7185.279297
458.181152	104.822235
458.213318	19.301905
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460.143524	201.231873
460.160309	120.76387
476.160645	2719.889893
477.139282	40.039352
478.617218	30.541861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227775
PEPMASS=561.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227775
SCANS=16292
55.016994	75.11969
55.054726	72.348106
65.03894	372.146057
67.053619	410.12204
77.038277	1015.868103
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80.061485	269.500946
81.070457	124.821571
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91.054169	11118.572266
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95.049896	240.780594
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96.090256	73.79718
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103.054413	622.841003
105.069511	73.760422
106.041916	62.035835
108.057259	1921.664307
108.067329	21.242876
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119.060303	487.847015
121.02816	255.280273
121.034927	103.633606
121.064453	618.017212
123.051025	57.218048
123.080559	10639.822266
123.091408	175.759399
136.051941	3956.626465
139.075409	58.871212
148.111786	172.318695
149.071503	146.23912
151.075363	9444.043945
169.085678	1450.006958
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179.070206	70169.695312
179.085663	691.263184
179.459091	45.743908
179.466873	32.825527
179.84288	15.642455
180.326996	19.258781
180.450104	16.794977
180.732925	10.023355
180.931473	39.884262
181.072556	282.226898
181.15004	21.842768
204.05986	66.880592
258.103699	225.112244
259.111816	57.288845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227776
PEPMASS=691.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=STING-Inducer-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(O)(=S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
INCHI=InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)
INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227776
SCANS=16293
97.028252	600.968079
113.006081	113.271225
119.03569	67.945892
136.062027	6125.664062
137.056503	98.390396
250.093643	829.415588
312.049316	447.43576
328.025238	1318.294922
328.045471	53.217075
346.038361	770.657227
347.046906	45.137074
407.990051	50.748573
423.971436	448.214935
460.065338	72.021675
507.994324	224.551468
539.010132	53.719151
556.01062	364.367737
558.010315	88.285614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227777
PEPMASS=460.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glumetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cn(C)nc6)cn45)c3c2)cn1
INCHI=InChI=1S/C21H17N9O2S/c1-27-11-16(7-24-27)14-3-4-20-23-10-21(29(20)13-14)33(31,32)30-19-5-15(6-22-18(19)9-26-30)17-8-25-28(2)12-17/h3-13H,1-2H3
INCHIAUX=RYBLECYFLJXEJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227777
SCANS=16294
41.712154	30.837646
51.024826	40.672985
104.048019	37.762249
105.042198	12.770826
117.04882	41.448803
117.057869	103.947151
119.061188	92.071022
131.059921	85.221947
143.061066	143.691177
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155.060043	25.173122
156.055923	205.838821
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159.087814	25.670401
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170.073242	262.916504
171.070724	67.731827
171.07869	375.78302
172.074936	57.659317
173.089203	31.268538
176.08194	279.502441
183.066147	68.343002
185.082474	904.724609
187.100784	54.057884
197.082001	995.831238
198.080734	216.932022
198.090134	2480.211426
198.100021	23.576773
198.119812	25.788984
199.085373	1157.039307
202.041611	28.764006
212.086014	27.046833
212.093704	167.133499
213.077347	322.010864
223.099792	22.042919
230.041733	65.590515
246.052933	35.406124
246.057541	225.932007
247.06459	46.248596
261.038971	18.181484
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287.120087	20.999695
326.125244	13.624638
328.144318	17.722986
341.148071	31.032179
351.134918	33.099815
353.145508	30.979652
356.166748	22.530575
367.154816	97.630257
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383.144501	71.645233
384.154694	242.047028
384.159119	35.00671
396.161957	19.430298
396.168304	637.695801
460.131836	1133.288452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227778
PEPMASS=454.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227778
SCANS=16295
42.032627	15.192279
53.03846	28.989962
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56.049522	42.491905
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201.071732	40.111191
202.086334	20.666021
203.097717	80.447891
215.062653	27.092983
215.072647	18.708088
216.08075	133.087875
230.109222	269.41275
231.090347	125.569672
231.09671	87.792366
234.092667	58.073338
242.108627	45.430492
243.07959	211.639984
243.092331	333.593994
243.117203	220.40683
257.091705	49.350967
258.103912	4082.087158
269.143829	43.539703
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279.130035	72.63826
284.119232	140.75238
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297.123993	34.897247
297.139709	430.370911
299.130493	10532.011719
299.142303	33.930737
299.148254	48.189507
299.1539	27.895678
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300.463654	34.345936
312.149414	671.440369
325.145386	97.25293
353.162659	22.76898
353.177063	3379.010986
353.187622	102.26474
353.199493	62.881279
354.168152	39.598934
354.175903	204.274231
454.260559	380.149719
455.260162	10.632404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227779
PEPMASS=434.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227779
SCANS=16296
43.017872	61.939236
44.01403	157.334259
53.038406	42.176083
55.054935	311.319672
55.057747	62.500553
55.063675	20.447039
56.050621	47.045635
56.065948	24.585043
60.044415	179.108902
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81.069778	1840.569092
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108.068283	11.560879
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109.065193	476.258362
126.082825	61.322491
126.091415	19318.449219
126.098785	22.506159
126.105011	136.376801
127.073692	121.327438
127.289642	31.483032
127.598701	16.190548
140.107788	93.374527
141.112167	25.297474
168.102036	774.812439
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183.090195	12.505821
192.013901	21.810946
207.038635	13.06115
207.043457	82.956657
208.049164	39.841236
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263.105865	1688.858521
264.102234	33.36861
264.113068	32.29052
265.102966	3525.488525
265.11554	158.557144
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355.150604	41.246151
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370.178864	301.604187
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372.176483	749.680115
373.18219	92.347099
374.161346	28.150501
375.205566	26.12409
412.193481	39.467461
413.194183	202.503601
414.188171	448.562195
431.200256	21.495089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227780
PEPMASS=598.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elexacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1
INCHI=InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)
INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227780
SCANS=16297
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39.024635	115.857513
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55.054447	9225.112305
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80.062332	77.632751
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111.056427	124.373207
132.067734	89.398651
134.073242	177.557236
159.021637	2050.236572
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176.048904	335.363861
176.065796	132.59201
177.07547	296.860291
187.061371	72.449524
189.051102	130.373215
200.063141	28.813396
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201.081055	82.636131
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202.072937	1555.631836
203.05896	108.800674
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214.071869	948.369324
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243.084335	88.284981
281.136292	143.749802
299.148682	377.283722
326.123322	848.141418
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327.121277	147.218216
329.122559	3334.082031
330.117126	174.259872
338.106812	99.88295
338.120758	932.438904
339.106415	266.856293
341.125031	446.064392
353.122681	95.575912
381.147034	77.145874
381.192902	126.731125
395.206299	722.838806
397.219513	308.206665
405.188446	502.976379
421.186737	198.09494
422.216705	14355.054688
422.240845	87.149414
423.200317	8795.583984
438.213013	127.142487
485.118958	200.533188
502.149353	257.670898
502.172516	547.756592
541.23468	32.943165
596.385864	746.568848
597.369385	76.205238
598.243225	1883.551758
600.229492	126.427467
600.252075	72.870232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227781
PEPMASS=314.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1191237-69-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O
INCHI=InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)
INCHIAUX=BRDWIEOJOWJCLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227781
SCANS=16298
105.044579	116.246292
147.065796	246.082581
189.076736	161.608002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227782
PEPMASS=376.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LML134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227782
SCANS=16299
39.023571	217.14859
41.039059	115.59639
42.034218	1904.035522
43.02956	885.250366
44.050144	258.176178
53.03883	1135.528564
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55.054512	21484.320312
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57.04525	104.759453
65.038689	230.921143
66.034172	453.448151
66.046928	100.101089
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69.069908	342.095032
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78.033737	107.883713
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80.013161	2159.916504
80.049438	826.599304
81.044861	152.934204
82.028641	593.182556
82.051361	98.701271
82.064949	2134.892578
83.060234	298.977692
83.073074	275.265198
84.068642	185.571045
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85.075401	394.584106
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95.036781	260.076904
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96.04425	1993.937744
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97.039772	3211.034424
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105.044739	110.039307
106.065521	329.192169
107.051735	181.607147
107.060425	540.747375
108.044052	124.437927
108.05587	1475.996948
108.067398	198.855667
108.081482	168.095795
109.039337	1241.425293
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110.071518	1729.027344
110.096535	138.583282
111.055466	18126.125
112.112389	128.48497
113.071693	175.218628
113.107353	181.868362
118.065575	112.762009
119.060402	198.177658
120.046043	222.525436
120.069054	110.346001
120.080811	1086.243774
121.039803	511.153625
121.05233	1763.835083
122.070564	277.528778
122.096237	229.005768
123.090912	129.235977
126.065964	497.85202
127.070297	112.509644
132.043579	187.856827
133.039429	408.812347
133.074753	222.866318
134.059784	528.848083
134.069595	201.218948
134.084732	117.759445
135.055359	1812.971069
135.09256	252.561325
136.050858	2723.167725
136.061386	234.919586
136.086411	314.45462
137.071762	105.317047
138.054611	311.779846
138.066452	159233.171875
138.080826	2693.822754
138.407867	261.455658
138.415207	228.1651
139.061005	1074.473999
141.138275	6853.180664
147.054092	331.948761
148.063309	262.862976
148.078873	241.404388
149.057739	162.931686
149.070465	124.586441
149.083649	648.69043
150.065414	596.727539
150.089981	137.731567
150.102737	260.406525
151.075195	196.788742
153.136917	106.166618
161.070389	458.677185
162.065598	105.857239
163.086349	1659.084351
164.081741	12495.830078
164.094833	712.156067
164.118134	184.899582
167.117416	203.399719
177.089523	774.872009
185.128784	1685.255005
190.098328	420.243164
192.101654	159.195129
192.113251	67398.25
192.121338	183.15654
192.130386	552.178467
194.129913	120.620743
376.234711	831.593506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227784
PEPMASS=473.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=darovasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(N)CCN(c2c(NC(=O)c3nc(-c4c(C(F)(F)F)cccn4)cnc3N)nccc2)CC1
INCHI=InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)
INCHIAUX=XXJXHXJWQSCNPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227784
SCANS=16301
41.03931	136.079651
69.070389	332.327393
78.034294	105.203537
81.069397	125.309731
93.044647	144.398254
105.045067	140.902679
120.054703	878.796387
122.07151	13276.294922
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134.071182	2502.27002
134.084579	106.380531
136.088257	85.858398
146.071014	95.920349
148.050659	184.318558
167.04422	157.787613
187.046661	821.610535
188.118332	444.03537
190.133667	6065.206543
190.147522	160.300873
216.112579	220.920319
219.045486	197.398209
221.062851	28.823008
239.053146	2492.174561
253.069244	83.256638
267.049042	1131.248169
269.065002	65.300896
285.058258	390.168121
358.104095	89.530975
370.103088	794.034363
388.11319	13537.360352
400.112061	546.946167
438.165771	248.672531
456.175568	10118.427734
473.203064	876.015381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227785
PEPMASS=413.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227785
SCANS=16302
31.422882	11.0
36.391045	11.0
63.776245	11.0
146.58519	11.0
337.623383	11.0
529.170105	11.0
554.866455	11.0
618.91687	11.0
744.598022	11.0
1130.300903	11.0
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1184.542236	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227786
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227786
SCANS=16303
51.023388	71.535858
77.038353	944.516602
78.034821	420.135437
79.054016	264.451019
89.038788	1526.642578
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104.049469	8374.297852
105.033592	2423.165283
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237.103027	281.728516
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265.112946	49.384422
266.052246	13.684407
266.084137	130.014694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227787
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227787
SCANS=16304
44.049789	388.526642
46.065605	1036.806763
65.038338	145.434723
67.054497	396.778564
71.069107	103.182732
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79.054123	1375.161255
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123.103989	417.1008
124.07589	3180.682861
125.086952	55.941948
129.010986	54.521423
136.058746	75.367813
136.075516	48752.015625
136.089325	384.602875
136.198349	45.699562
136.850128	47.62772
137.229294	15.837108
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151.084641	85.127609
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157.003296	55.651501
168.138	521.117981
185.000092	1747.87207
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208.997391	123.207306
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228.042572	558.427307
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291.078033	817.714233
308.107117	202.428085
336.120209	111.375168
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365.163269	191.331177
488.222504	32.272701
488.232666	78.004105
489.235687	60.632385
490.225189	39.749809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227788
PEPMASS=400.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=colchicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1cc(=O)c(OC)ccc1-2
INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227788
SCANS=16305
43.018055	188.227325
55.017372	56.455711
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357.153473	66.847321
358.165344	1985.970947
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368.130829	33.943302
370.126923	38.800682
382.166901	476.208588
383.149506	45.855637
400.177338	2142.561035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227789
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016227789
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SCANS=16306
333.132965	11.93363
379.138306	25.576258
392.108459	35.816654
394.161316	257.289246
422.159027	275.714355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227790
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227790
SCANS=16307
31.281029	10.442172
590.220825	227.927963
591.216797	176.991257
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227791
SCANS=16308
22.797718	30.148428
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346.105896	74.552376
363.133881	8810.792969
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495.220612	231.258163
540.23938	53.786873
568.235901	5942.054199
568.276794	58.925797
570.231018	135.378342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227792
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=silibinin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SEBFKMXJBCUCAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227792
SCANS=16309
131.049545	90.378456
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153.018265	344.781097
162.067261	45.434483
167.037811	35.500271
257.04071	27.165575
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227793
PEPMASS=589.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227793
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SEQ=*..*
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SPECTRUMID=CCMSLIB00016227794
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END IONS

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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00016227796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227796
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263.078491	31.869385
264.077484	12.384639
265.057373	19.035656
265.075623	37.757027
265.094666	44442.558594
265.114563	301.191742
265.221252	13.962821
265.971222	29.087898
266.113007	24.965199
266.136627	46.255917
266.221741	20.216427
266.27243	20.390793
266.357758	11.267398
266.435913	10.572808
266.540283	27.550838
266.674408	21.561619
266.687225	11.558728
358.12085	21.012072
475.156403	34.262428
491.181793	4233.467285
491.207214	93.441833
492.239777	24.840303
493.17511	53.376038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227797
PEPMASS=461.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227797
SCANS=16314
20.866291	12.445722
41.03933	131.808441
43.054459	208.790558
55.054199	545.011292
55.215374	12.153866
65.038757	316.552246
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77.038589	1712.975952
79.054123	6009.911621
79.063972	188.057587
81.044525	75.072899
81.070602	184.823425
82.065109	206.325638
83.085144	74.511475
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92.049515	480.041595
92.05648	16.111109
93.069687	11874.947266
93.07711	67.622704
93.085709	24.581573
94.064957	111.479759
94.658157	19.661247
95.050133	90.326714
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103.053162	89.807396
105.044365	51.722507
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106.083229	62.220673
107.084686	270.57193
108.056328	379.512268
108.068649	29.339527
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109.101074	133.238037
117.05069	69.588303
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119.060432	1209.230225
119.087006	181.18576
120.972832	15.77601
121.075935	330.669189
121.087143	41.599091
121.101242	6134.340332
121.11396	115.63073
121.754967	12.434743
122.069595	151.773209
122.097145	87.843628
133.075974	73.291573
135.077591	107.081169
136.086899	6511.695312
137.071396	170.695358
144.032104	58.24852
144.055771	3391.454346
144.066711	106.564896
146.070984	106.496696
147.090942	55.679874
148.086945	9400.567383
148.098907	22.214964
148.102249	61.843044
154.097672	105.466248
156.055603	1541.330933
157.074387	37.930397
158.070892	952.946594
160.086517	98.311531
162.066605	522.86792
162.102707	473.547638
166.099365	66.068344
170.069611	125.442459
174.102219	678.075073
176.118927	95.214401
180.055191	57.43047
180.07637	857.432556
182.071594	107.541039
186.100998	99.342667
188.110413	20.511444
188.119446	330.536316
200.118622	148.858185
213.12236	35.576046
214.133179	69.439453
223.111832	59.640762
228.14917	54.850044
239.155289	33.61927
247.123123	60.474117
256.169769	84.796608
256.181183	10921.470703
256.288391	50.700451
257.212952	37.986694
264.150543	3317.721924
265.159485	43.340027
300.171082	951.105042
399.214844	89.396088
399.229218	5709.951172
399.252808	48.763905
443.218842	2721.747314
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227798
PEPMASS=483.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227798
SCANS=16315
265.092804	27.507122
439.218292	29.150475
483.206177	90.409744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227799
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227799
SCANS=16316
43.018345	113.386513
44.013565	217.015717
55.054356	1009.291748
56.050137	227.250397
60.044353	497.161011
67.053329	114.687096
72.044212	60.323544
79.054413	280.808929
81.070084	3351.860352
83.085579	3345.845947
84.081032	190.898376
91.052704	102.111008
98.09742	488.64621
108.080963	704.52063
108.086296	100.38588
109.064087	560.399963
125.959862	85.378052
126.071449	24.430222
126.091286	44469.378906
126.105133	372.777527
126.200439	22.074759
126.687141	19.742186
126.91301	21.848494
126.991913	24.555805
127.075874	326.342957
127.388443	24.561508
140.107361	247.964508
168.101959	1682.00061
169.097031	38.162758
207.044876	226.100037
221.05545	83.112534
246.078812	67.239937
263.10553	11368.12207
263.121277	36.845814
264.480896	16.119747
265.092102	70.160698
265.103516	1527.255737
273.091675	146.711212
287.106598	158.295227
289.081543	113.386635
305.116364	204.631454
354.153198	28.443771
370.179932	2352.153809
370.197357	123.321518
371.160217	185.026108
412.190033	860.53772
430.197784	274.41803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227800
PEPMASS=452.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227800
SCANS=16317
190.085007	148.607315
452.185211	328.301514
454.176636	31.747984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227801
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227801
SCANS=16318
39.023262	45.783138
41.039211	272.090668
42.034359	32.971764
43.017921	40.233486
43.054577	1004.531189
44.049809	3935.017578
45.033543	193.887695
55.018322	68.663345
57.070229	437.763733
67.017723	714.190491
67.022446	60.58057
72.044212	36.305916
73.028664	195.682678
77.038605	104.295258
78.994934	46.150627
80.049995	120.108429
81.033531	36.769611
85.10096	677.699036
90.05484	387.962982
93.044647	33.877293
95.049469	450.080017
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103.054588	278.634064
105.045227	110.880653
106.005463	372.468079
113.015022	26.41197
120.054848	62.319798
120.080528	216.826141
121.038467	38.376968
121.064041	1131.661133
124.015953	272.63147
130.039246	113.024414
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132.045242	31.072361
132.065094	36.944275
133.0439	67.675903
134.059052	44.31757
134.984573	30.912428
135.066422	1158.998535
135.650681	33.312378
136.575546	34.005653
141.008591	46.143589
144.065552	39.591106
146.071518	62.85218
147.066498	2642.453857
148.048996	37.731396
152.009003	54.831539
156.019897	42.981007
156.056427	33.172623
158.034821	52.294899
159.067108	73.063606
160.049011	73.03186
161.045319	201.298782
161.080902	30.491241
164.024521	39.567822
165.009155	314.394897
172.061813	347.786377
173.082214	577.260559
174.032455	89.794136
174.077087	251.938889
175.016449	79.820038
175.061523	1851.552246
175.06929	37.375187
176.059998	172.245316
178.026642	174.478333
179.057465	55.605694
180.029419	41.443317
182.036469	496.051483
183.02037	674.385925
184.060196	40.628338
186.077118	59.923027
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196.036865	158.151108
199.015823	184.318451
200.04715	29339.882812
200.05748	241.921692
200.063782	129.921509
201.031281	221.296906
201.065536	85.291985
201.072479	38.382385
201.077408	234.157486
202.047256	42.702133
202.072098	6699.683105
202.085693	55.106541
202.092163	34.630379
202.104874	33.09483
203.06987	90.116226
204.071426	43.482548
210.031082	32.011532
211.016479	71.903358
213.042572	35.40881
214.070587	63.5187
224.047165	46.847122
228.042007	107.753563
228.08577	136.142075
229.02623	1402.61145
229.03653	72.083809
229.072174	6939.055664
229.088654	87.308487
230.064575	33.030239
231.07309	76.548325
236.048233	29.302748
238.071259	25.600283
242.054459	32.743752
246.052933	3421.464355
246.064026	27.758532
254.057571	1013.181274
254.066101	34.445923
256.083191	368.184509
256.093933	47.672188
272.056732	46.430229
272.068604	8876.78418
272.084686	41.662952
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274.0784	27.826523
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274.111206	38.947247
282.053284	51.510834
300.063751	844.678589
318.073944	2890.929932
318.100159	58.431854
319.066559	30.729443
330.141205	25.569096
402.166077	126.519928
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403.168427	41.182076
404.17215	37.409084
430.084015	27.948008
431.093536	34.413761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227802
PEPMASS=393.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227802
SCANS=16319
43.829922	10.357516
51.023388	110.761421
55.028996	232.636551
58.028786	944.059937
68.994759	972.123474
77.03878	8231.576172
92.04998	168.295425
95.048935	357.098724
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102.046722	647.834045
103.026779	35.279736
103.04631	137.994766
103.054222	36397.214844
103.06086	191.802582
103.06649	294.450287
103.642426	18.290199
103.675323	33.989536
103.813469	38.445763
103.872803	32.0
104.068146	134.108475
105.034081	771.142944
105.044807	371.33136
120.044212	950.448853
121.028748	4308.508301
123.060623	2604.975098
123.069725	155.212418
131.0616	329.918884
132.044754	3137.594727
133.051895	126.642487
148.039566	210.116455
149.039505	1121.72937
149.071106	827.526794
169.046173	381.221283
177.065277	755.735413
189.051971	19343.339844
189.069595	95.440018
189.429153	35.699337
256.174377	10.642484
382.409851	10.357516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227803
PEPMASS=514.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227803
SCANS=16320
450.7724	37.926727
451.144012	72.471573
469.134583	42.329079
469.154572	1966.794922
469.203827	17.15448
514.212769	32.984882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227804
PEPMASS=492.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABBV-744 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNC(=O)c1cc2c([nH]1)c(=O)n(C)cc2-c1c(Oc2c(C)cc(F)cc2C)ccc(C(C)(C)O)c1
INCHI=InChI=1S/C28H30FN3O4/c1-7-30-26(33)22-13-20-21(14-32(6)27(34)24(20)31-22)19-12-17(28(4,5)35)8-9-23(19)36-25-15(2)10-18(29)11-16(25)3/h8-14,31,35H,7H2,1-6H3,(H,30,33)
INCHIAUX=OEDSFMUSNZDJFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227804
SCANS=16321
42.925259	11.0
45.320381	11.0
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49.180252	11.0
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163.065567	21.0
171.416885	11.0
194.35318	20.0
205.428207	11.0
209.409241	11.0
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247.471375	11.0
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275.109009	74.0
278.102509	63.0
279.056702	11.0
291.406219	11.0
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306.767792	11.0
316.149323	149.0
329.340363	20.0
333.140808	140.0
336.032257	11.0
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353.446075	11.0
362.134125	188.0
373.166382	68.0
385.138977	84.0
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403.192139	124.0
407.514771	11.0
429.164673	826.575317
430.190216	86.0
433.156219	20.0
439.757996	11.0
447.175507	524.0
448.163513	68.0
450.000732	12.0
474.216583	67.0
480.513428	11.0
485.760773	11.0
536.799011	11.0
589.501221	11.0
590.370972	11.0
657.543091	11.0
699.230896	11.0
703.590088	11.0
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867.803833	11.0
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919.044067	11.0
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956.111023	11.0
1026.315796	11.0
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1131.166992	11.0
1147.04834	11.0
1147.601562	11.0
1195.464844	11.0
1235.501587	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227805
PEPMASS=413.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LHF-535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Oc1ccc(-n2cnc3c2ccc(C=Cc2ccc(C(C)(C)O)cc2)c3)cc1
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INCHIAUX=DBNZTRPIBJSUIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227805
SCANS=16322
39.022591	206.0
54.033916	152.0
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153.071228	162.0
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156.092072	88.0
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165.069748	603.0
177.070312	88.0
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192.083954	171.0
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202.077744	259.239838
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210.077576	100.0
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223.087341	1128.298096
224.106659	98.0
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234.128815	92.0
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248.856918	129.0
261.137817	93.0
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297.134125	104.0
306.165649	102.0
310.108124	96.0
310.135803	95.0
311.121246	145.0
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323.156067	111.0
324.125031	223.0
324.263794	98.0
325.131897	136.0
325.169983	322.639648
336.12149	160.0
337.130707	306.0
338.142303	296.0
338.151703	105.0
352.157043	436.0
352.171631	103.0
352.970825	87.0
353.035645	134.0
353.080017	157.0
353.088867	87.0
353.165436	84057.0
353.186554	1478.0
353.723541	87.833336
354.134399	94.0
354.15213	113.0
355.144257	141.0
355.180298	206.391373
367.165192	112.0
371.171082	929.674988
375.141083	93.0
395.1651	132.0
395.174072	121.0
395.212036	43051.3125
395.235352	242.0
396.821136	88.0
397.272461	96.0
413.224426	258.0
558.312439	117.0
576.716492	112.0
581.52417	106.0
590.46637	115.0
615.869019	137.0
619.147461	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227806
PEPMASS=561.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227806
SCANS=16323
43.017921	88.261589
44.050472	117.60849
55.053913	147.897842
67.054062	206.617615
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103.054482	442.881683
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107.050125	95.583328
108.056358	1561.35376
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121.028915	231.855392
121.064415	905.222717
123.08017	11244.882812
136.051926	3921.369385
136.065765	63.65712
139.075531	178.237854
149.073685	166.793869
151.075562	11068.504883
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179.070099	77002.585938
179.086914	765.097778
179.164841	19.837099
179.467194	55.060631
179.798569	29.623327
179.869568	12.755155
180.00502	38.241322
180.029312	26.142172
180.133606	10.336017
180.198883	24.163134
180.225159	30.240231
180.921417	21.026703
180.942444	32.174786
180.954544	29.079514
181.08252	95.984474
181.799088	11.171535
206.114716	59.874008
224.124237	64.266136
326.174469	127.830521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227807
PEPMASS=583.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227807
SCANS=16324
458.150482	8939.170898
458.184052	43.591824
461.752258	23.042507
476.161377	4076.186523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227808
PEPMASS=313.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-IN-31 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(CO)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C12H17FN6O3/c1-12(13)7(21)5(3-20)22-10(12)19-4-16-6-8(15-2)17-11(14)18-9(6)19/h4-5,7,10,20-21H,3H2,1-2H3,(H3,14,15,17,18)
INCHIAUX=HPINXBYYNVDDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227808
SCANS=16325
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438.828827	11.0
562.818054	11.0
1195.015015	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227809
PEPMASS=704.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
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INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227809
SCANS=16326
51.022301	129.714859
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69.03344	849.7677
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205.061539	179.481216
209.02153	2809.380127
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216.089294	147.908066
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337.023682	121.943321
349.028381	46.779236
359.056976	48.559559
401.07373	650.80481
401.090607	54.401649
419.081146	78.280571
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227810
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227810
SCANS=16327
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178.032471	89390.671875
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370.111603	693.481262
373.182831	38.939178
415.169128	831.841125
416.181366	48.334206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227811
PEPMASS=294.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2
INCHIAUX=QSEKJQWRMSJZDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227811
SCANS=16328
39.022232	26.772776
41.038246	52.248592
44.049244	324.109924
54.033924	85.47773
55.054195	1436.723389
55.062637	22.645525
56.049343	324.543427
57.057106	1165.672363
65.038391	968.3349
70.06488	2630.571777
70.072273	52.438313
71.072281	98.825363
72.767807	14.120812
83.08519	316.921082
84.080803	684.4245
91.053856	24596.357422
91.060593	42.962772
91.065361	284.976715
91.072929	30.367249
91.332817	20.073544
91.893486	26.34111
93.338257	21.062801
98.095924	514.28949
100.111687	1804.964478
112.111794	755.003662
115.054298	3215.946289
115.061188	63.454323
117.069626	5534.777832
117.080948	139.046509
128.061447	179.898117
141.070526	142.549988
151.054092	209.837082
152.061737	4253.143066
152.071686	31.43384
152.109665	15.80129
165.070023	2938.095215
165.08403	50.682926
167.074371	16.049086
167.085754	12313.898438
167.100571	93.937538
169.102798	93.971558
172.582382	15.196187
179.060532	51.506153
179.085327	62.334133
180.089783	108.734299
292.209351	29.453417
294.107849	30.891977
294.117157	12.967954
294.166534	28.467289
294.203979	69.896339
294.221558	27903.326172
294.238831	12.825352
294.242859	206.116196
295.21524	19.852749
295.35733	15.974139
296.024475	22.060246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227812
PEPMASS=314.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MARIZOMIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl
INCHI=InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)
INCHIAUX=NGWSFRIPKNWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227812
SCANS=16329
25.627993	11.211794
41.039951	62.763584
43.017242	95.733185
55.054897	219.527237
65.037888	62.766987
67.053932	390.34137
77.038498	940.063965
79.05378	188.372726
80.048576	64.438919
81.057098	107.248245
81.069878	539.249329
91.053741	594.513428
93.069313	657.501648
93.076286	34.662235
94.064857	567.030701
96.044296	124.808403
96.080025	363.938812
105.069168	50.553024
106.064987	203.081329
109.052368	68.139793
110.059135	459.836182
122.059929	297.675537
124.075989	330.757111
134.059326	69.191658
144.053375	40.291214
150.053467	116.794571
158.03598	290.269165
160.034134	90.553307
160.052216	436.089172
161.118271	43.361229
162.054871	38.557293
186.031708	293.409088
188.145401	49.601864
204.041611	182.842255
216.137192	39.649952
252.115799	253.767456
252.130615	34.063065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227813
PEPMASS=586.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilofexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1
INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227813
SCANS=16330
35.999443	40.437786
37.007816	39.018929
38.015415	54.348434
39.022884	415.484375
39.024734	36.331135
41.038589	1001.676819
53.001675	62.330532
53.038364	64.118874
55.017582	180.436142
55.05407	203.992203
65.038055	73.799286
67.054047	454.303223
67.064651	31.989376
69.033409	17151.734375
69.041718	118.390244
77.038643	47.856983
79.052666	30.529194
79.055908	49.994602
81.034943	34.844959
95.048714	490.0914
105.044373	29.259829
121.038612	27.923382
122.023148	218.189865
124.061157	35.181671
137.047699	191.163315
139.050247	208.204086
140.029373	32.093746
141.008621	110.099785
141.057434	117.678215
143.00679	49.116199
151.049683	1477.197632
151.062881	26.168104
155.025391	43.405415
159.971527	34.229435
163.050476	90.416832
165.065628	41.43985
166.072083	23.395092
167.071625	141.865326
168.077057	84.895744
168.082062	182.416733
171.970978	262.168823
173.969955	183.759872
176.027725	41.889118
177.033295	81.439293
179.030838	39.535625
180.024078	65.094986
182.015182	26.812429
184.972885	23.668892
190.004211	23.229101
195.068314	73.15844
196.074921	67.119087
197.987747	3638.970459
198.973953	35.308491
199.984344	1654.278198
201.978546	59.276985
202.040665	344.441254
203.05072	358.607361
204.040359	66.689102
205.049469	80.229774
211.96434	65.654785
211.975067	26.579987
211.992477	59.200542
212.003113	14553.523438
212.017426	55.238548
212.996201	43.466785
213.963409	62.692326
213.989471	66.642181
213.999969	6946.171875
214.013565	114.936867
214.043564	38.033562
224.002502	153.364136
224.006561	36.002232
225.981613	40.477482
226.001328	160.038345
230.035538	289.450714
231.044434	2214.469482
232.033646	33.162949
233.036118	35.544418
233.042038	399.013947
238.017715	1009.340942
239.084	54.242901
240.015747	581.629761
249.057037	23.788973
250.989563	65.468338
263.995575	26.30118
266.000336	50.101116
266.013062	12195.874023
266.029297	37.468502
267.028687	46.079277
267.07605	116.321854
268.010406	6258.598633
268.022308	164.075073
268.029755	49.135677
270.018829	55.07151
274.047211	148.060013
274.05484	49.46069
276.047943	48.661415
292.058319	68.188667
301.032745	37.297523
301.039215	142.957321
301.045563	29.325632
302.045258	2327.953613
302.058533	30.652002
303.030853	34.335815
303.043915	77.513725
304.043884	580.601501
304.049866	31.924654
304.064362	23.04822
315.052673	28.060406
320.051025	134.604263
320.057434	108.774529
321.063049	120.616302
322.064575	42.686275
322.071808	52.212234
369.104645	55.144367
568.059204	994.856201
568.069275	34.207516
568.08551	24.855858
570.056335	1141.156738
570.064514	22.705971
570.08728	37.850597
586.068298	63.775017
586.07666	26.710466
587.064087	35.499718
588.071289	31.92683
589.066223	31.212894
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227814
PEPMASS=557.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telacebec [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1c(C(=O)NCc2ccc(N3CCC(c4ccc(OC(F)(F)F)cc4)CC3)cc2)n2cc(Cl)ccc2n1
INCHI=InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)
INCHIAUX=OJICYBSWSZGRFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227814
SCANS=16331
67.054153	61.612
91.053543	580.404053
105.069344	238.859833
106.06485	76.675995
117.056046	106.506454
118.06498	1917.542847
128.062271	56.705822
129.070587	121.69603
132.081848	94.130013
133.082764	21.541922
145.08461	130.517075
146.094711	236.277481
175.039917	157.653198
179.037872	24.520428
181.05394	453.829956
183.048798	118.287003
207.031998	83.864212
224.059204	289.359619
236.058136	498.281464
236.068909	52.341152
322.138184	56.39455
334.023773	39.257313
334.102783	84.766258
334.118103	61.66861
334.141693	41548.488281
334.163269	409.826172
334.253052	24.548603
335.307617	32.606419
335.421417	20.510668
335.454773	21.67432
335.578033	30.651438
336.18988	65.694466
336.325226	22.693077
336.985168	30.151237
337.203064	32.560593
514.188599	307.738464
557.192871	3498.881836
558.22229	127.617783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227815
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)
INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227815
SCANS=16332
38.015846	133.182419
39.022621	259.956635
40.017796	90.862488
41.038712	935.944946
42.033672	788.361938
42.036507	174.863937
43.054417	1761.216064
55.01804	655.956909
55.028725	3987.354248
56.012894	1098.744995
57.033699	172.44606
57.043911	304.656097
66.021378	161.456253
67.029427	306.9823
68.013313	274.28653
68.036652	1815.614014
69.007637	819.18335
69.020226	124.054337
69.032578	625.905457
70.028534	207.846741
70.352623	75.678757
71.013306	141.45546
71.049294	196.44194
73.028267	134.608017
82.039803	30812.587891
82.050781	339.092529
82.05751	15.406347
82.301949	21.963152
82.820381	29.676523
83.023438	2223.401855
83.034828	82.234886
83.054688	86.459404
85.039604	276.729889
89.060028	491.404968
95.023453	263.269165
97.028839	720.953247
110.034454	10951.818359
110.044296	107.77877
110.052727	67.049591
111.018341	732.120056
111.031342	100.359375
111.042274	21680.390625
111.055344	206.973221
111.916611	48.167149
112.02639	1635.295288
115.038849	408.825043
127.994995	71.955612
128.045395	121575.484375
128.059189	1779.782104
128.240646	46.011314
128.374298	179.31781
128.381454	169.91481
128.678925	21.250351
128.775528	16.956245
128.883118	24.916067
128.893188	30.511965
128.957718	50.633472
129.150085	28.976278
129.162582	33.991283
129.174316	27.934324
129.26326	26.915564
129.406982	11.816671
129.564835	15.647728
130.581573	32.189034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227816
PEPMASS=471.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227816
SCANS=16333
35.188923	129.0
41.03825	248.0
43.025738	207.0
45.538021	11.0
53.038292	125.0
55.016926	108.0
55.054211	141.0
55.057709	109.0
59.012897	125.0
66.250183	11.0
68.013138	101.0
68.026085	88.0
69.03344	923.388916
69.420532	61.0
70.02774	336.0
70.032997	123.0
71.048492	347.0
78.127312	11.0
80.049217	47.0
80.443161	11.0
81.051437	79.0
85.028366	472.0
85.321335	11.0
87.044739	107.0
92.048424	101.0
92.656685	11.0
94.029945	119.0
94.989769	246.0
95.024025	89.0
97.028275	842.0
98.983856	126.0
103.019737	127.0
108.042038	63.0
109.004097	118.0
110.021851	253.0
110.06926	102.0
111.043495	420.0
111.048561	96.0
112.823227	125.0
112.998741	2372.757568
113.03466	902.0
114.042664	100.0
121.029968	75.0
122.022064	90.0
123.046082	116.0
126.960091	83.0
129.054932	316.0
135.054062	46.0
136.039337	1335.0
141.054932	87.0
148.039383	1556.0
148.108017	37.0
148.998154	109.0
150.054443	66.0
150.960052	95.0
151.014618	170.0
158.148956	20.0
163.01506	128.0
163.053162	73.0
166.046997	86.0
166.05307	77.0
179.010437	222.0
179.040436	96.310295
179.046066	325.689697
180.031174	13.0
189.396973	11.0
191.011749	177.0
191.041092	131.0
191.048447	180.0
200.945831	11.0
207.074371	101.0
209.020416	1139.0
209.056671	275.0
210.016083	71.0
227.029282	295.0
228.282349	31.0
241.081253	69.0
243.014069	96.0
255.013687	65.0
289.021545	76.0
293.172333	12.0
303.040039	77.0
312.70993	11.0
320.636169	11.0
321.047333	129.0
392.966553	11.0
404.355927	11.0
496.220947	13.0
721.017395	11.0
765.218445	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227817
PEPMASS=493.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227817
SCANS=16334
201.026352	106.388809
281.078705	59.745312
300.030609	55.032265
343.030945	2036.580811
361.04245	201.407883
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227818
PEPMASS=431.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avizafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1
INCHI=InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)
INCHIAUX=LTKOVYBBGBGKTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227818
SCANS=16335
28.057718	11.0
30.685553	11.0
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50.885048	103.0
52.847446	11.0
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82.06559	115.0
83.015915	11.0
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84.08062	13696.511719
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84.450218	55.0
84.533951	13.0
84.961929	11.0
84.974953	41.0
85.037224	123.0
85.058952	45.0
85.263313	21.0
85.318436	50.0
85.483894	11.0
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101.107651	407.0
102.092453	102.0
105.033302	237.0
111.09166	349.0
113.078613	66.0
123.091621	473.0
124.706741	13.0
127.08754	144.0
129.067612	52.0
129.10173	2908.685547
129.114014	154.0
129.819916	26.0
132.572296	11.0
139.088303	110.0
139.653824	27.0
140.025284	97.0
141.10675	233.57692
141.29007	12.0
143.435745	75.0
160.058731	11.0
168.01799	114.0
168.024094	89.0
168.113327	350.0
169.100006	238.0
169.699707	11.0
180.016418	87.0
186.124496	226.0
192.914749	11.0
193.060928	101.0
193.088425	167.0
228.057938	1064.0
228.068451	289.0
230.05365	62.0
246.068069	4324.267578
247.29538	27.0
247.604202	45.0
248.056671	149.0
248.064331	750.0
248.083893	71.0
265.584808	11.0
269.747467	11.0
285.083282	93.0
286.063873	192.0
289.06427	127.0
289.54245	12.0
293.236877	44.0
302.108429	108.0
303.088348	678.040833
305.077606	71.0
429.303558	59.0
453.177246	69.0
635.981628	11.0
640.059814	11.0
726.188599	11.0
752.821655	11.0
1074.158936	150.0
1249.014648	20.0
1258.825195	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227819
PEPMASS=451.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 766994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1
INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)
INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227819
SCANS=16336
44.049141	534.221619
54.033775	97.845741
56.049473	2436.560791
58.064999	1443.000122
72.044769	374.683441
74.059853	2028.546387
85.051941	373.348907
86.059776	4875.762207
88.075607	1235.84314
91.05571	340.544312
98.059677	2754.751953
100.07486	658.231445
106.064705	5264.879883
115.085136	286.866394
122.999519	539.571228
134.059891	9309.057617
141.066238	953.868652
143.081879	250.234085
151.086502	1473.917969
158.962921	141.716599
158.976471	102169.960938
158.992462	2226.012939
159.717361	27.935429
159.751938	58.562336
159.782471	51.70134
160.03833	81.800896
160.269424	45.343502
160.973053	22618.300781
160.986633	241.637695
160.99704	43.173988
161.978912	80.840347
184.992172	126.4879
232.028564	1265.079224
234.028015	312.852722
239.094177	68.154259
241.091705	145.960541
244.027176	237.911224
246.045319	587.552917
248.040009	112.0
256.027679	444.621094
258.027222	197.965942
258.044281	6000.309082
260.040985	1508.965942
275.033478	113.060097
275.071381	16782.263672
276.180786	54.706734
277.068817	4906.908203
301.050171	25739.054688
301.069824	222.756973
303.04776	7517.115234
303.0867	55.248421
309.057281	68.98027
434.104309	393.428711
436.09787	146.591919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227820
PEPMASS=376.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227820
SCANS=16337
39.023155	42.832909
42.033859	219.251907
43.041798	45.187927
45.033131	199.882965
56.049767	98.053459
57.05566	70.111938
57.069389	41.05014
72.043747	82.480759
77.037666	41.969738
81.045784	44.550541
83.059464	124.616249
85.064926	126.250343
86.059715	193.552811
95.059586	50.044685
100.074844	341.078339
105.045876	63.185165
128.048248	50.50642
130.065659	57.763035
140.048828	119.702324
154.065475	133.630844
155.059113	104.554283
156.057358	35.583103
166.052002	42.151222
166.063461	91.282715
167.062683	112.323822
168.065613	159.663147
169.076462	79.680016
179.060989	88.30822
180.068695	152.857513
181.061035	39.847622
181.072128	92.487244
183.076553	69.158447
192.073486	103.755821
193.062088	70.493561
193.075684	187.030289
194.071762	128.268097
194.079208	34.51944
194.091614	48.101521
205.074966	65.120308
206.074158	51.990158
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207.08049	97.125053
207.091248	77.778915
208.086899	60.232594
209.082428	132.174911
210.102707	46.919201
219.093536	91.213257
220.087952	202.284134
221.096024	63.93964
222.101227	53.884434
223.098831	118.74411
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232.0746	133.649933
233.087387	44.148689
234.088837	86.171715
236.104126	77.168297
237.114685	45.041348
238.105728	127.45649
246.088959	132.719833
246.101974	33.031456
247.097366	262.374207
247.110764	59.405415
249.097595	48.999535
249.112473	384.575409
250.108612	178.221603
262.113831	77.74128
263.105286	62.253895
263.115417	239.73764
264.110748	101.065697
264.122559	90.896591
265.112213	61.84758
274.109711	195.103241
275.10257	122.989532
275.110046	82.598167
275.119293	37.771015
275.126556	36.655575
276.114288	73.042412
276.124603	94.879013
277.118958	1433.270386
277.140198	68.75898
278.129364	80.107468
278.134399	60.108997
287.116821	59.812599
288.124542	160.632828
289.117676	67.785034
289.132812	35.883629
290.121185	113.434288
290.139465	787.718933
291.12442	423.363098
291.133972	499.99588
292.119232	56.523842
303.137787	73.7836
304.132294	120.538597
305.139557	119.386475
305.151886	290.354706
307.151001	76.711113
315.133698	59.393047
316.130249	169.587921
318.14624	3648.73584
330.144775	36.909122
332.163147	363.876099
334.141266	565.558289
334.148041	33.32127
348.181976	264.11911
349.176178	41.75222
358.187836	41.141106
374.170898	98.851639
376.139343	56.490334
376.156128	33.703423
376.18808	49011.75
376.211334	493.630676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227821
PEPMASS=324.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rociclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21
INCHI=InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)
INCHIAUX=FBHWXSOQXQBXER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227821
SCANS=16338
21.211761	45.070618
39.022934	137.905396
41.038448	631.514282
41.04269	53.761211
43.018703	108.461479
43.029114	164.40184
43.054199	1279.655518
43.05925	81.906097
45.033463	8493.80957
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45.041771	93.491234
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48.738037	45.020111
55.028709	177.159531
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56.955723	18.456059
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57.397701	29.973955
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59.012272	471.118896
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59.056263	147.346558
67.028542	277.084869
69.069725	73.101791
71.048714	32.769104
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75.051659	112.505486
82.038788	705.75
82.046349	66.709694
87.043793	15132.385742
87.051804	182.734024
89.059929	131.396622
92.02346	280.640198
93.053192	88.352295
94.039742	2545.175293
101.096703	421.212921
105.054398	9795.073242
106.041199	59.631905
109.050644	4650.852539
109.06385	34.17477
109.069717	53.96278
110.03466	49.20314
119.035248	1646.395508
121.051338	193.2789
136.0616	29570.105469
136.073563	269.119171
136.080383	39.716686
136.847702	32.066761
137.0354	19.207952
137.045486	283.683167
137.058014	345.339233
137.142487	20.932087
148.061707	1209.713501
178.109253	2078.722656
179.115738	98.342392
192.089081	74.549652
210.100784	105.450806
222.098495	73.532372
252.145981	75.307182
294.191864	136.492096
295.196777	54.007721
324.20575	79.453751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227822
PEPMASS=582.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227822
SCANS=16339
43.017723	906.38031
44.049507	1112.301025
47.028713	598.939331
53.038292	147.753662
55.017609	1194.037842
55.054184	846.889771
57.032627	326.83844
61.044403	219.56337
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73.028244	170.296509
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83.012054	101.015099
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85.044891	1682.425781
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93.032219	144.06337
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97.999046	149.494629
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102.070358	243.434799
103.054352	561.855774
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120.080879	519.236145
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124.015129	660.754272
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133.999969	178.184296
134.0466	151.781082
136.061691	443.436768
136.073547	217.600845
141.007736	113.290688
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148.060654	825.734741
156.082062	766.347839
156.089935	134.386627
164.08046	3269.831299
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165.009659	448.757355
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165.10141	85.860207
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175.015335	1890.948486
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178.094711	170.485962
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183.020065	1179.868652
183.030365	110.259285
184.01358	94.823082
188.094376	119.381081
189.087906	232.16713
191.103149	357.416046
200.034714	103.260384
200.047379	42385.941406
200.062057	263.606537
201.039001	88.38208
202.097855	84.136543
203.104828	772.802307
206.083557	130.477875
207.136551	203.551712
212.048782	271.746185
219.099045	2255.549316
223.110443	3695.177246
226.060349	313.094971
228.039398	578.079346
228.046326	237.964081
229.022186	97.557266
231.095779	142.706055
235.110596	417.165436
237.030792	141.050079
238.065674	82.82798
239.047211	142.639023
242.059082	300.990326
246.052475	3163.219971
247.129578	113.777466
254.057831	1203.904419
257.114349	443.819
259.052887	330.838715
267.042664	268.686646
272.06839	537.296509
275.124786	1324.186401
277.119659	367.529022
284.082764	156.026001
287.047668	1338.036499
288.06134	113.718956
295.106598	198.974365
295.131775	75021.328125
295.152313	1642.632812
295.640625	160.009201
296.147797	114.251556
300.063538	804.458496
304.074402	133.678665
305.05835	596.212341
310.08316	101.235161
313.137787	175.303986
313.145691	205.79686
318.074005	602.25116
330.020325	83.373436
330.090973	8584.250977
348.10025	466.551941
356.092621	362.119324
360.117615	90.600464
375.098175	408.004547
376.095795	35572.039062
376.118622	448.842499
418.14328	10606.660156
469.137146	94.344109
494.17334	352.970673
495.173126	99.54509
540.178894	7596.452637
582.223755	21520.564453
582.257324	241.503159
583.251282	186.034073
584.206299	153.021408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227823
PEPMASS=604.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227823
SCANS=16340
164.080276	29.57909
188.041885	35.493359
220.103638	28.17939
295.131195	1110.189575
296.144897	41.871861
317.114441	56.427166
604.184998	15.067316
604.197266	22.234606
604.2052	59.873932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227824
PEPMASS=481.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160692 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1
INCHI=InChI=1S/C25H25FN4O5/c1-2-5-17(27)24(32)28-13-8-9-29(11-13)21-16(26)10-14-20-23(21)35-19-7-4-3-6-18(19)30(20)12-15(22(14)31)25(33)34/h3-4,6-7,10,12-13,17H,2,5,8-9,11,27H2,1H3,(H,28,32)(H,33,34)
INCHIAUX=VHZNMKYXMGMYLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227824
SCANS=16341
56.049225	28.671064
70.028999	48.209801
72.080482	773.689636
85.073845	23.703218
98.058517	30.813812
111.091599	50.684689
234.056122	55.49976
245.069412	30.885973
271.087799	26.132364
291.091827	275.141266
296.051453	27.855434
318.102325	72.833862
320.090668	81.892708
321.101227	98.388809
327.073975	26.846598
338.12973	34.912609
347.075684	37.11311
347.083618	66.365677
349.095062	141.063019
349.099792	727.647278
350.106018	122.044525
364.101105	85.145927
364.107544	162.778748
364.125153	29.988094
366.127625	120.615211
374.094971	311.973999
392.10556	353.857697
410.11615	54.57909
418.154938	67.505638
418.159576	14.789848
418.164062	18.247246
419.158905	56.467251
420.171509	189.42749
435.18454	120.599297
443.177612	31.308037
446.158112	33.463871
463.089294	30.112202
463.147156	40.772301
463.178284	24230.353516
463.206696	47.223682
463.822998	23.896877
464.074799	12.425653
464.20343	39.87989
464.348145	15.703974
464.394745	27.837486
464.522064	24.34627
464.56723	12.813752
464.584198	15.84344
464.715454	12.210096
464.74588	10.860644
464.836365	22.728218
465.537598	16.432011
465.55307	19.080942
465.824646	11.560915
466.983948	11.553142
481.189575	1106.496704
481.197144	10.057925
483.929077	10.329211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227825
PEPMASS=440.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227825
SCANS=16342
163.052612	96.914993
178.064087	91.261848
178.077713	395.304016
178.097794	145.98291
180.08075	914.416931
190.063492	795.301514
192.069427	106.043983
192.075134	145.506607
206.092041	144.248169
207.091248	3363.971191
235.098404	310.941895
349.146393	92.190521
364.15448	111.986328
378.150848	37.017094
394.167267	78.986328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227826
PEPMASS=462.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227826
SCANS=16343
80.947815	112.615669
82.945282	58.193195
142.091431	19.643787
184.087234	37.994415
361.156372	20.632296
375.157684	56.366741
403.165039	28.351974
405.145538	112.593643
419.147461	65.277687
434.158997	92.961029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227827
PEPMASS=381.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selitrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1
INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)
INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227827
SCANS=16344
39.023506	60.881618
41.040142	85.026428
55.01725	59.509548
55.05407	386.417236
58.064545	72.371017
65.028145	63.909058
67.055153	55.619743
68.049095	80.629524
69.033012	65.202339
69.043968	142.419952
70.063751	83.137337
78.033058	114.630554
79.029488	56.91132
80.049217	120.756851
81.043724	72.134308
83.028015	58.410271
92.036446	162.213806
92.048737	144.055832
96.054115	95.909233
109.044609	279.407562
110.040001	569.222839
115.05455	260.040558
118.040085	286.943542
120.031464	214.010239
120.080238	57.920685
121.062004	168.631378
124.054756	82.256004
127.054062	80.674416
128.050232	162.404739
130.065323	137.108521
131.049438	60.070133
131.061539	94.693184
133.044434	95.008911
133.06424	56.692722
134.039856	93.432114
134.057846	171.645126
134.071747	54.334801
135.047806	533.447937
135.058716	90.315117
135.066391	446.355408
136.055679	704.891357
142.066208	212.699402
144.055496	175.567703
145.025803	240.358719
145.050491	175.70491
146.057632	825.471741
146.070648	108.916367
147.042648	255.456985
147.066238	1091.763428
148.055176	2231.762695
148.066376	71.803818
149.063034	423.979767
150.071579	1065.730591
152.087158	1053.928467
154.064407	72.310211
156.055237	56.091743
156.076645	90.15667
158.058762	216.661636
160.039215	138.057373
160.055023	843.650818
160.066864	113.608063
160.07399	181.147034
160.08519	149.647476
161.045258	1004.338989
162.036301	75.885567
162.071075	3149.918945
163.061935	336.065704
164.086716	152.124527
165.070145	65.884483
167.07312	592.942688
167.098267	103.946434
171.066727	144.525375
172.055649	1946.561401
173.046555	1390.515869
173.082993	423.782898
174.070984	1895.910767
175.060776	1210.386475
176.087204	656.084229
176.098221	85.285507
177.083145	178.077225
178.06575	141.195099
178.091156	74.067566
178.102631	403.673981
180.080566	57.535549
181.086456	229.275284
182.096603	1533.731445
182.109833	92.763863
185.063293	200.378052
185.081757	110.467712
186.07135	1028.386108
187.058365	74.199402
187.079208	2304.25708
187.096802	793.59082
187.104156	145.430481
189.074875	91.074165
189.091873	230.499863
189.096741	195.71431
190.102203	408.186005
200.087006	442.368317
201.077637	156.678543
202.102722	22357.205078
202.119186	125.61068
203.09642	168.512405
204.082611	255.52269
204.092819	55.399017
204.118774	2729.959229
212.08609	109.19635
213.076889	1225.382202
214.07077	62.545841
215.092438	2655.825195
219.129349	1707.812744
225.076096	61.392021
227.082977	65.610268
230.10025	4666.090332
247.121506	64.08638
253.111313	64.020348
254.096008	793.977234
268.062195	192.053894
268.069977	83.923485
280.100616	67.910728
281.067932	159.969009
281.106659	195.757538
295.100861	98.08345
296.129395	158.540726
299.129303	56.695908
307.100891	76.629868
309.103241	1974.90271
312.126038	116.396805
312.1297	62.3493
321.11557	81.929718
322.147003	508.684998
324.125366	171.295181
326.14035	337.660645
335.13208	70.960106
336.161469	2137.114502
338.101624	54.757797
344.148865	142.055573
344.15451	61.680363
346.146454	1832.958862
347.132202	72.929642
353.187653	691.203125
363.172668	4376.17041
364.108856	89.710312
364.122223	58.314995
364.156403	23632.353516
379.168732	56.825233
381.16037	99.974022
381.18335	20389.619141
381.207275	178.342087
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227828
PEPMASS=403.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selitrectinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1
INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)
INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227828
SCANS=16345
73.027405	40.075333
171.13623	78.235947
403.165253	71.488487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227829
PEPMASS=422.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227829
SCANS=16346
44.979336	1300.818359
44.984001	53.905079
52.017605	196.720383
76.017654	164.157043
78.035622	58.232395
79.028694	1092.682007
79.034386	33.311047
80.037148	61.742321
81.044601	76.212959
93.044548	220.498886
103.028633	1551.944946
103.035675	35.092495
104.025177	114.215721
105.044907	401.984985
107.042511	54.920055
117.045227	110.767746
118.040184	84.100182
119.046349	112.992889
119.055931	28.213406
120.054764	500.071747
122.03421	52.167507
131.023361	239.287552
132.018463	47.034035
133.031387	49.266361
133.038712	81.128593
133.051956	37.874512
134.037506	28.494223
144.057495	25.626354
145.039673	57.80307
145.050629	181.43512
146.005188	93.180702
147.013626	117.398491
147.042526	216.489594
147.065002	96.047356
148.050781	2987.683105
149.015656	103.443275
150.031036	71.475433
152.028809	103.035934
161.046371	127.847992
162.054245	396.745941
172.038986	208.890823
175.061844	221.970169
175.989777	54.806446
184.004135	38.54776
186.052078	40.385201
188.99675	142.867538
189.040237	193.763489
196.002609	1290.2948
202.99942	142.150665
204.003036	165.450684
204.009888	516.697693
216.008652	21409.210938
216.026489	110.551155
217.219986	11.152697
218.004791	441.343933
219.052612	46.278152
229.003845	1211.66687
229.01857	63.080948
230.024185	31.282249
231.020065	1979.525513
232.025345	35.495548
233.014648	45.117943
234.018768	157.2173
255.998642	30.209358
267.062988	88.981041
277.081268	41.525913
279.046844	105.116135
287.06076	27.019817
293.034637	96.693199
300.037231	172.538635
320.046356	5841.758301
320.059937	105.784943
320.073029	63.407894
321.058411	77.761726
328.032013	438.264099
333.034882	92.039345
348.027161	81.579269
348.04068	8771.207031
348.056641	145.950714
348.072083	49.936657
348.638184	46.656845
350.036438	159.112946
356.030731	27.631971
356.043549	60.362255
358.059479	103.585922
361.036072	206.430878
376.04718	12123.772461
376.067169	100.362663
377.602295	13.180242
378.045593	264.119537
379.729462	12.104959
404.043549	384.73056
422.052673	1421.847656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227831
PEPMASS=323.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KEBUZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
INCHIAUX=LGYTZKPVOAIUKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227831
SCANS=16348
43.016945	155.991455
65.038773	447.493011
77.038284	850.818115
83.04953	161.139832
92.048401	384.178345
93.033516	194.950348
94.065315	270.978699
104.050262	88.067024
106.064507	185.322983
118.064514	345.690643
120.043549	183.730118
128.050018	59.158192
131.071686	78.956123
132.045303	150.181061
144.044174	345.077332
144.080048	79.687202
144.096741	18.503572
146.095123	86.855698
160.03801	69.09124
168.079361	81.834427
172.036041	56.889202
172.06366	207.35228
174.094086	281.078705
188.070389	123.073662
211.086761	222.247757
219.086227	65.34668
222.110886	59.420036
247.087402	256.670441
253.097733	144.827164
265.10202	129.053482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227832
PEPMASS=422.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-071 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2
INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3
INCHIAUX=WFSARWQASFQZMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227832
SCANS=16349
39.022953	102.311844
53.039097	310.405151
55.017586	183.015961
55.054115	5735.989258
55.061813	61.676151
56.048595	41.627949
57.034248	76.073685
69.033363	104.417274
71.049278	262.045074
80.048508	86.237694
82.979568	43.957909
83.048805	28126.849609
83.059319	184.02095
83.064186	20.628206
83.313835	17.735155
83.652222	33.53183
83.84687	26.902813
90.045906	55.696037
94.028023	59.800282
101.03688	75.911003
101.059181	86.011765
103.053596	151.591751
115.053543	67.477585
117.056992	46.728245
121.046638	104.807549
122.05304	224.179794
123.060425	586.842346
127.053146	22.927967
128.047226	40.872192
128.060959	105.138535
129.069946	30.444979
130.065613	273.766968
130.071228	48.96397
133.046082	60.415138
143.060181	146.546814
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386.164673	555.396362
386.172729	40.275867
386.190002	10.79848
404.177521	1100.394775
422.189087	1143.957642
423.183502	40.77718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227833
PEPMASS=444.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-071 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WFSARWQASFQZMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227833
SCANS=16350
97.062462	10.301771
99.042496	25.663694
119.083641	21.281763
444.170319	916.322144
445.176666	36.95747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227834
PEPMASS=371.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Branebrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1
INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)
INCHIAUX=VJPPLCNBDLZIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227834
SCANS=16351
39.022919	32.943886
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219.093445	44.335449
221.096039	62.592251
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243.12767	459.021393
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251.111084	15.072492
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256.100647	57.699661
260.117523	72.789352
271.124115	2685.808594
271.13327	29.017879
288.150421	4435.160645
288.166473	11.612339
288.175323	39.838543
289.131866	38.708649
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306.158264	14.885111
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334.14975	74.734512
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354.148651	56.610294
354.160583	2165.155762
354.173889	124.907951
354.185883	31.620119
355.15448	117.171021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227836
PEPMASS=357.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Farudodstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(-c2cc(F)c(Nc3c(C(=O)O)cccn3)c(F)c2)c1
INCHI=InChI=1S/C19H14F2N2O3/c1-26-13-5-2-4-11(8-13)12-9-15(20)17(16(21)10-12)23-18-14(19(24)25)6-3-7-22-18/h2-10H,1H3,(H,22,23)(H,24,25)
INCHIAUX=OMPATGZMNFWVOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227836
SCANS=16353
39.023472	75.717567
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342.080017	216.013687
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357.104248	14859.493164
358.123779	48.295708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227837
PEPMASS=488.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nidufexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2
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INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227837
SCANS=16354
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227838
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
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INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227838
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199.070099	122.297188
203.096786	249.978271
203.103119	95.564285
214.077545	409.501801
226.077225	325.514404
228.094177	580.248108
231.038544	382.166931
241.100861	96.626312
253.097351	62.261593
254.109909	1239.57312
265.110962	140.781021
282.13974	14875.475586
282.159271	204.132614
282.18692	11.047874
283.528778	12.409144
296.121704	78.538673
316.126068	119.17849
972.015198	41.582317
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227839
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)
INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227839
SCANS=16356
41.038601	328.836884
42.034008	295.117737
43.019325	127.612663
43.054413	684.947144
55.017803	313.062897
55.029148	1427.526733
55.034195	135.78006
55.038532	102.427429
56.013081	488.477539
57.044964	170.289642
66.021278	64.651436
67.030304	58.861488
68.012428	114.634323
68.036713	763.283875
69.007988	635.881653
69.020416	156.648758
69.033531	322.339264
70.029228	132.834488
82.040009	13032.396484
82.049347	186.204514
83.024666	416.942627
83.03688	101.69986
85.027885	184.343155
85.036995	33.657436
86.033287	78.046295
89.061592	191.898438
95.022713	218.31723
97.028511	297.41629
110.034592	4488.075684
111.018372	295.926361
111.033363	71.310745
111.04258	9544.429688
111.055931	180.819885
112.038307	90.807785
115.039543	123.906067
128.020065	44.717606
128.033188	67.545952
128.045593	50258.988281
128.051605	18.303354
128.059189	307.395172
128.064499	67.24894
128.269669	32.005714
128.64357	15.19786
128.649994	11.470331
128.85907	17.540943
128.945892	20.137293
129.043045	444.312866
129.268906	23.756413
129.281464	16.322136
130.2547	10.277476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227840
PEPMASS=704.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)
INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227840
SCANS=16357
81.033401	5966.476562
136.061722	12491.927734
137.055679	58.073666
209.019791	336.175293
227.03183	206.520737
321.049774	324.373413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227841
PEPMASS=376.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227841
SCANS=16358
43.018322	34.971279
69.047798	17.110737
80.052132	60.361645
86.05954	66.054298
100.074921	71.386253
107.060074	28.576563
117.058266	69.123192
131.061081	41.435909
167.060104	34.153358
179.061722	45.591686
193.07814	97.365417
195.077927	43.467159
205.078735	77.535828
206.082016	98.556252
219.08876	43.477154
221.092484	50.295876
232.075348	46.161282
234.086792	53.667095
235.09668	55.670689
236.090973	39.902252
246.091049	40.680046
247.09552	71.391602
248.106049	36.944454
249.100342	34.553593
249.113785	183.557343
250.108917	43.837261
262.108002	42.228447
263.115021	30.258211
263.12854	24.585707
264.109009	89.693588
264.124023	22.498888
265.126373	88.103172
274.111481	105.155746
277.118927	669.739685
278.127716	81.587929
289.140442	42.707119
290.138275	271.644806
291.123474	69.549049
291.146027	32.33707
292.126312	41.422722
304.130707	141.806396
304.159882	43.954117
305.130219	25.425043
305.149078	75.376961
305.154724	52.166946
318.146637	1269.690918
319.141907	30.596542
332.159821	226.939072
334.135437	64.510826
334.146606	69.467369
348.18045	91.176811
376.150635	18.78825
376.188446	14878.477539
376.211426	81.700378
376.231873	19.708952
377.233795	24.936356
378.327698	17.117842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227842
PEPMASS=481.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160692 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1
INCHI=InChI=1S/C25H25FN4O5/c1-2-5-17(27)24(32)28-13-8-9-29(11-13)21-16(26)10-14-20-23(21)35-19-7-4-3-6-18(19)30(20)12-15(22(14)31)25(33)34/h3-4,6-7,10,12-13,17H,2,5,8-9,11,27H2,1H3,(H,28,32)(H,33,34)
INCHIAUX=VHZNMKYXMGMYLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227842
SCANS=16359
72.080627	155.392014
252.06839	21.430899
291.093353	94.08506
321.103455	50.89003
349.093353	73.470642
349.100555	189.308334
364.101929	46.131897
374.091675	110.723808
392.10144	18.600918
418.156769	39.212257
420.17392	31.972467
463.177734	7461.616211
464.212463	71.271599
481.185699	505.46936
481.201813	46.017822
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227843
PEPMASS=415.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227843
SCANS=16360
43.018475	31.371447
44.049961	154.849838
56.049484	66.979263
57.058849	56.544464
58.065002	1170.055298
58.069138	130.135696
65.039009	264.983826
70.065186	511.545319
72.080658	5840.73291
72.091423	63.05825
72.116852	46.685154
72.709656	28.835133
77.038315	61.137562
79.05246	55.294113
91.053421	184.765366
92.056824	60.96365
93.058495	79.658226
94.042114	133.216522
103.05397	79.839287
104.04921	29.398962
105.068993	63.613144
106.064774	63.952065
107.044479	11.677091
109.010651	10829.035156
109.016502	76.316376
109.024918	173.838211
109.064697	690.270447
109.141747	19.483047
111.005135	53.564896
116.049248	58.081104
117.057091	695.247192
119.051025	32.036106
121.065048	1757.366821
124.02092	50.658661
128.049774	40.773415
131.067947	71.633583
133.063339	99.312248
135.016129	76.102707
135.080765	170.848801
136.022446	112.991425
137.05983	3471.725098
137.067627	226.90242
147.081375	43.734703
148.021118	87.449165
149.03096	52.244568
149.056992	95.194672
149.066208	52.739773
150.013321	131.142731
150.024185	102.589462
150.036713	24373.875
150.052292	257.410187
151.089157	19.258684
151.154037	22.103342
151.387711	15.428203
151.493927	18.444178
152.030869	205.342957
162.03598	91.532394
163.04306	45.484398
164.017731	127.393906
165.036636	101.533127
174.036758	276.072571
177.053848	160.260422
177.948959	23.025164
178.011017	50.233829
178.018204	167.588821
178.031784	53581.628906
178.047897	356.750702
178.695068	21.350908
178.859512	22.497402
178.881012	22.820663
178.892868	22.217331
178.959412	10.648314
178.974045	17.869919
179.071823	61.266102
179.117325	28.386404
179.244614	12.364573
179.619858	23.933813
180.027863	634.295654
180.051498	54.385769
191.04071	1406.632446
191.057831	47.55275
219.067444	80.329811
221.074219	93.104942
223.091064	574.267639
234.05835	148.503937
282.093292	40.680721
283.096619	46.877571
310.081604	151.971848
310.090881	2114.478516
310.099976	93.690872
312.083862	94.644997
312.108154	385.06131
328.100586	263.898895
329.101715	149.022598
355.145813	130.578476
370.110229	525.968689
373.159607	67.01915
415.163696	134.090988
415.17157	127.980972
416.170837	20.746122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227844
PEPMASS=294.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2
INCHIAUX=QSEKJQWRMSJZDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227844
SCANS=16361
41.038189	62.022179
42.035027	33.809952
44.049904	168.629272
55.054264	565.890503
55.608044	36.307278
56.049843	312.774567
57.057632	479.759705
65.038818	273.402252
66.169762	11.756539
67.053879	60.620266
70.065056	1117.301025
70.069893	38.014385
72.08168	12.508168
83.085861	61.087559
84.080551	369.024353
90.905487	35.577835
91.05423	9712.989258
91.067482	68.08419
98.096321	269.561249
100.112335	984.877625
112.111992	354.352325
115.054352	1346.058838
115.069893	21.480139
116.063171	52.362122
117.069603	2094.311279
117.079063	10.766792
128.060989	72.38327
141.069229	45.557152
142.070618	15.692451
151.054367	131.418015
152.061813	1999.824585
152.072815	25.724493
165.069962	1607.67749
165.078049	29.882118
165.086319	34.236881
166.069656	46.389023
166.101913	24.172346
167.085342	5707.678711
167.099442	56.240509
167.103043	11.55779
170.105774	11.411934
178.078018	32.936069
180.091797	18.729923
195.116898	51.81744
294.193878	15.230458
294.203247	38.330471
294.211823	42.689915
294.221771	10746.40332
294.240479	80.448326
295.230927	12.243801
295.237244	44.999668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227845
PEPMASS=314.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MARIZOMIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl
INCHI=InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)
INCHIAUX=NGWSFRIPKNWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227845
SCANS=16362
41.038498	109.733612
77.0383	636.218994
93.070503	528.649902
122.064079	89.032082
124.076996	259.344482
158.038452	296.104614
160.053497	211.365417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227846
PEPMASS=323.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KEBUZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
INCHI=InChI=1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
INCHIAUX=LGYTZKPVOAIUKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227846
SCANS=16363
43.018539	168.026855
65.039108	374.927979
92.050301	75.129128
93.033188	59.520035
106.06665	174.493469
117.056213	85.059723
118.064682	230.238068
120.044586	64.91552
132.045563	29.695229
134.060913	88.772736
144.0439	154.352722
146.058014	42.554771
174.092026	78.390678
202.089127	45.867947
211.086655	111.440048
219.09288	116.75885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227847
PEPMASS=586.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilofexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1
INCHI=InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)
INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227847
SCANS=16364
37.007931	18.408854
39.023067	192.832458
41.039013	667.641846
55.018047	125.953949
55.05423	166.764374
65.037529	51.066975
67.054535	253.578171
69.033356	10173.101562
69.040512	55.871407
69.713081	10.591678
69.950859	18.976219
77.038078	52.314117
95.048431	55.469803
95.049835	202.578156
108.984718	12.525612
122.024124	78.108253
123.054314	39.240849
137.046585	93.621582
139.05101	55.796337
141.010818	104.324318
141.055786	40.171261
146.056778	42.936226
151.050018	746.35376
161.968704	20.539757
166.069336	29.350639
167.071091	89.085182
171.971649	150.952774
172.965027	10.107993
173.966797	79.260803
175.048965	33.044739
175.966843	33.741592
177.03389	158.511765
180.023468	40.47271
184.976181	20.55542
196.076279	60.630337
197.987	2106.607178
199.983734	825.504517
199.995941	34.921448
201.980728	83.633614
202.040665	213.018387
203.049072	290.120178
204.039764	38.703758
211.964539	54.207905
211.970779	10.294375
211.991776	93.14592
212.002899	8082.287109
212.023163	65.763954
213.96463	21.451107
213.999725	4168.520996
214.011627	62.7672
214.995255	29.43866
215.02092	13.124292
224.003052	127.596405
226.001801	109.604576
230.03746	137.816666
231.044144	1305.810669
231.054733	24.444675
231.081207	14.677171
232.037033	23.156933
233.042099	202.120499
238.019592	559.13739
239.083755	70.858017
240.010849	82.59388
240.016708	364.129303
240.02272	18.318693
247.025482	24.9126
259.055511	11.390115
265.000275	13.969029
265.996643	14.830691
266.013336	6197.670898
266.028687	40.341602
267.008728	143.719376
267.036255	24.093622
267.073669	103.155724
268.002014	31.306786
268.010895	3447.873779
268.021881	173.861603
274.052216	68.847404
301.037292	92.578171
302.045227	1273.094116
302.062073	10.535672
303.035248	44.677349
303.058136	190.838379
304.036469	46.303185
304.043945	359.662018
305.043579	89.460594
315.053497	21.137486
320.055298	120.282555
321.063232	170.180359
323.058319	74.676758
500.026367	23.243156
568.059448	480.142944
569.050415	23.967319
569.056091	24.000986
570.055176	424.709351
570.060364	199.325119
570.085571	38.937069
571.047791	20.138712
571.071228	23.226124
572.048035	78.7836
586.070435	79.8573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227848
PEPMASS=645.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS-6620 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(C)(O)C1OC(=O)C(C)C)Oc1ccccc1
INCHI=InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)
INCHIAUX=YAAQYJCOIFNMKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227848
SCANS=16365
43.019539	59.819298
43.055077	50.523117
71.049942	99.499863
83.049576	187.356796
97.062973	58.825298
99.045174	140.716782
143.067917	142.090591
147.059906	28.413414
147.066681	185.896133
161.045746	770.633057
161.052124	49.138775
161.081665	126.441566
172.060822	236.586166
172.069717	46.393139
173.083115	90.992477
174.075699	320.271088
179.056595	216.407288
186.078644	90.34507
188.055618	228.50679
189.077011	267.553772
200.047348	896.711792
201.075546	160.291946
201.095856	104.598228
214.075043	100.71833
215.092224	72.907013
216.087555	489.233612
228.088806	41.10878
243.088821	287.355682
246.051224	73.549225
252.08667	83.991791
254.056061	77.865425
270.097015	235.693176
272.068695	116.58503
288.107941	148.604553
300.064392	18.21563
318.072052	219.169296
358.151245	1503.975952
358.171936	86.482941
618.231506	72.169662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227849
PEPMASS=488.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nidufexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2
INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227849
SCANS=16366
42.034779	40.57655
65.03862	704.557373
66.034142	495.077057
68.04985	280.463165
77.038574	149.402954
79.053688	51.417927
89.033173	16.744917
90.047638	57.572838
91.054268	18022.552734
91.063538	28.722363
91.066765	149.4505
91.807404	22.952066
105.034195	249.390427
105.068054	56.308521
107.049042	2129.42041
113.014252	52.464386
115.053764	125.625214
117.054451	69.694916
117.067223	72.289314
118.041214	154.545486
125.01606	306.597717
127.053879	133.042648
131.037369	241.084045
135.043976	2714.460449
139.031677	64.826241
141.009598	263.890198
143.00705	107.24575
143.073837	102.512886
145.064331	246.099792
153.009583	218.831467
156.06778	117.233505
157.050095	92.327278
157.088745	94.475922
159.03125	410.736237
163.017563	37.804333
164.071136	70.58902
170.061554	95.412781
172.075439	193.42836
176.032104	118.898682
179.086044	60.018867
180.021545	2898.747803
180.036575	44.165882
181.030457	82.26693
182.018295	469.9422
183.09198	79.550598
185.071777	345.864136
192.021103	84.163841
194.036972	444.135498
195.079758	399.112518
197.070923	112.568977
214.074509	51.745754
218.028778	64.050545
219.031631	662.06604
219.049179	27.947624
220.028824	60.839684
221.031296	81.866608
221.047791	434.788177
222.090759	588.188354
225.041199	67.444977
225.092682	113.609215
237.186661	67.973244
247.027313	1575.766968
248.038788	103.870773
248.919418	40.674431
249.024002	205.256958
249.042801	11188.023438
250.087799	289.149811
262.038879	61.924438
273.079437	180.586411
275.080872	127.53994
276.053497	63.30637
280.050629	157.015762
280.066925	65.14933
281.03595	128.470322
289.097321	62.092808
290.105225	1246.211304
296.04599	67.519531
298.059143	118.701485
308.043304	160.637024
308.069702	69.333885
309.052094	47.898506
310.050598	3212.230225
310.069794	76.156929
311.037323	42.934994
311.095245	1786.378052
324.067017	106.663208
325.07431	7428.107422
325.097656	115.636284
334.091553	93.277763
350.06842	76.38147
351.076843	2330.2229
352.055298	66.53524
353.090424	141.711884
354.039856	227.33432
355.082458	447.720184
355.091888	57.034309
356.039978	43.986107
369.064728	1131.212646
371.061615	393.245026
379.070557	215.246292
396.072937	155.163651
470.127045	1290.533813
488.137421	1622.122681
488.172394	63.307205
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227851
PEPMASS=300.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-273; AT-273 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)
INCHIAUX=MEXSXDCMCCIVFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227851
SCANS=16368
28.803049	24.701477
35.379745	23.870583
43.018036	122.552666
43.029491	133.292542
43.629013	19.523409
45.034359	414.945648
45.037781	26.372301
47.029594	50.535042
55.029652	120.991798
55.054333	759.100647
55.063324	24.912539
57.034058	57.593899
57.038818	19.142797
59.029655	89.774162
61.028431	84.371712
61.045288	33.442966
69.033905	34.054016
71.012787	309.937195
73.028366	638.310913
75.059906	36.466682
77.039673	59.124252
80.023155	38.887188
82.040558	113.254776
83.049011	429.962463
85.028351	118.026581
85.044197	147.827164
89.039619	31.564802
93.009399	33.64584
107.033974	82.560982
109.050797	193.239853
110.034988	2980.286865
110.043205	27.720234
111.030136	26.030792
111.044792	68.528564
128.045563	75.28643
134.046021	201.839569
135.029968	6399.867676
135.03833	96.373642
136.025055	55.878765
152.056671	11077.570312
152.067627	151.841232
152.074722	13.145734
152.090714	24.454229
152.923981	10.712569
153.030777	12.332062
153.041412	386.479645
153.052948	53.083412
154.02327	24.796373
154.035278	40.845242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227853
PEPMASS=471.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227853
SCANS=16370
55.017918	84.762344
55.055202	96.168869
68.025383	92.246651
69.033112	2183.200439
70.028412	75.4188
80.04985	152.168488
83.048965	235.837097
84.019318	171.007858
85.027771	874.935364
92.049774	158.520447
94.028961	157.24411
94.989288	453.039276
96.045036	91.584549
97.028915	1213.667847
98.983871	227.000793
99.044189	327.631012
108.044571	457.411865
111.04422	1454.369141
112.999451	3896.441895
113.034065	1768.319458
122.025154	189.387344
126.962227	79.059082
129.053726	641.051147
136.039444	934.534119
141.056656	157.42569
148.039963	1390.231079
163.052353	122.341324
167.008423	172.244614
178.047333	116.889633
179.009995	471.303314
179.045486	1231.425659
192.047729	132.866058
209.021194	1658.052368
209.053619	437.629761
241.083084	327.778137
321.04895	499.513702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227854
PEPMASS=431.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avizafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1
INCHI=InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)
INCHIAUX=LTKOVYBBGBGKTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227854
SCANS=16371
56.04974	641.621887
56.059055	112.922333
84.080795	10439.180664
84.090553	238.065094
91.054802	223.877213
94.06591	171.001724
96.080734	125.294121
101.107254	326.45932
105.032814	484.754791
129.101547	2310.166748
141.102631	154.855515
168.019913	350.940582
168.11322	205.85379
169.096527	131.416901
193.092941	176.225586
228.056351	406.812103
246.066986	3153.808594
248.061584	389.117096
303.090515	874.029846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227855
PEPMASS=451.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 766994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1
INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)
INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227855
SCANS=16372
86.060562	97.0
106.06469	264.0
125.067322	120.0
134.063232	244.0
134.071014	70.0
158.974548	508.0
160.972794	430.564117
239.094116	106.0
258.036041	80.0
260.043121	86.0
275.068939	182.0
277.060669	116.0
301.051575	513.0
303.048431	201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227856
PEPMASS=604.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227856
SCANS=16373
295.131256	1111.175659
295.157623	57.199154
310.082306	79.055511
397.08255	29.307861
562.155884	45.214104
604.209412	35.592861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227857
PEPMASS=582.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227857
SCANS=16374
44.050102	119.0
55.053585	122.0
57.032345	116.0
129.054123	88.0
136.058746	103.0
163.098022	66.0
164.080322	117.0
175.015991	54.0
182.033096	74.0
200.047195	426.0
215.1026	15.0
217.07428	82.0
228.041367	82.0
258.068817	86.0
289.092377	67.0
295.127594	296.0
295.133545	538.984375
296.277222	26.0
358.089081	112.0
376.095123	448.216278
404.139832	81.0
418.145355	159.0
582.22522	364.0
608.940186	32.0
812.56366	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227858
PEPMASS=381.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selitrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1
INCHI=InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)
INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227858
SCANS=16375
44.049736	80.477631
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106.040298	78.884254
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128.04863	74.750099
133.045883	88.817986
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135.046585	312.642059
135.06572	136.334198
136.055405	404.104309
142.066681	79.954376
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144.081985	36.569855
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146.05809	208.766739
147.044083	127.160545
147.066925	545.99646
148.055588	1004.598083
150.072876	234.349503
152.087234	676.061157
159.066162	152.30011
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162.07103	1372.219727
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163.0625	84.38073
163.080109	32.387985
164.090393	37.283348
167.074326	147.686661
171.065414	67.935501
172.055649	918.266907
173.045731	624.402405
173.082733	101.153824
174.057053	46.440865
174.071182	909.260254
175.062805	384.562866
176.088287	476.898926
178.065582	42.891197
180.083832	51.712639
182.096436	981.461426
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186.071426	502.758698
187.078262	1108.467041
187.098175	639.096375
188.086899	515.568237
198.072891	28.66658
200.088669	389.490387
200.107895	40.509731
201.078033	52.394104
202.091064	60.471325
202.102722	11024.698242
204.082474	188.621445
204.118546	1473.161743
212.08754	88.08876
213.079163	366.471802
215.092422	1638.936523
219.129562	883.529053
230.099014	2275.058105
230.106277	217.914062
254.093628	157.282791
268.062866	72.721115
294.080719	33.382336
295.10144	47.941509
296.131073	27.249779
306.088501	17.314566
309.101257	830.233032
322.149597	179.528564
324.126434	162.369919
326.139801	247.550873
336.160553	818.181091
337.153992	75.560905
346.144012	1056.545166
347.132935	51.947281
348.128998	32.091988
353.188965	324.711243
363.172394	2349.269043
363.897156	54.206203
364.157074	10690.404297
381.183868	9580.253906
381.20401	225.734436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227859
PEPMASS=462.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227859
SCANS=16376
80.948235	114.35601
82.945023	44.269421
207.088791	40.658268
405.135315	23.221523
405.143036	13.839794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227860
PEPMASS=440.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227860
SCANS=16377
67.042496	36.696278
77.038666	808.025635
78.033417	43.344574
79.054054	289.811981
80.049477	662.614868
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105.044487	170.89061
107.060898	63.135487
115.055367	45.592216
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127.05349	111.509193
129.044525	270.692261
139.053894	13.256468
140.049026	376.264557
151.055817	420.809753
153.06041	207.525146
153.069763	1561.716553
153.08049	19.74601
157.195786	13.556254
160.086914	1945.176025
162.103104	400.915405
163.05481	248.294632
164.061493	41.674549
165.069717	589.012878
166.065643	109.540428
166.077682	276.455902
167.071793	404.124817
169.065186	60.07589
172.085632	12.808914
178.065491	496.526367
178.077744	2432.364014
178.096863	820.616882
178.111679	50.593262
179.063705	235.329224
180.080872	5118.800293
180.089935	16.518101
180.139389	17.574085
181.101212	38.88266
182.079208	47.873466
186.06868	25.812897
188.081848	943.675903
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190.065506	3119.042236
191.068146	14.75848
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192.074951	75.685684
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192.097534	31.97308
193.064728	319.124512
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193.085495	29.859203
196.076202	15.303067
205.07547	767.751038
206.084473	1991.942627
206.09166	1394.764771
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207.079285	59.332691
207.091492	21321.416016
207.099854	17.237028
207.109116	77.052025
207.445236	22.484676
207.92337	26.486277
208.027817	22.840586
208.076385	1006.074036
208.085907	97.902939
208.442322	11.140034
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235.097778	805.257141
295.099701	30.785536
311.130341	27.886272
339.172241	25.69762
349.131012	72.730537
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351.153442	144.520096
351.159363	14.248392
352.145142	635.89093
352.171356	13.69616
353.169464	26.046583
364.157166	420.50235
366.170837	1080.369751
367.156799	72.016235
367.168304	188.695038
367.180725	123.309669
378.147583	166.818954
380.138397	10.630921
394.165863	1170.983032
395.177124	13.740248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227861
PEPMASS=422.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227861
SCANS=16378
44.979374	414.089508
52.017773	31.278389
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103.028168	201.839645
105.044136	109.665886
109.040108	59.862576
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120.056068	138.753738
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132.05513	22.634815
133.021942	25.393826
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145.051208	40.314373
146.007278	15.892324
147.009888	24.9582
147.041611	57.538559
148.050842	780.594177
149.015228	38.369522
149.045975	35.452438
150.031387	25.455168
152.028854	30.089706
162.053894	75.724228
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172.035782	54.951263
174.030273	51.364609
175.063782	30.060858
175.991837	41.114304
184.002747	26.73525
188.999756	55.696568
189.036942	19.619209
189.041916	31.576166
196.001801	392.142517
204.000229	25.449116
204.010178	121.298195
216.009048	5314.444824
216.026337	23.963924
216.037399	20.959059
217.999786	24.634045
229.004288	302.282043
231.014084	22.123632
231.02063	353.536224
231.030029	29.686119
300.041046	25.093151
319.037079	19.837702
320.035461	59.243832
320.044434	231.192017
320.048645	1158.708252
321.082214	12.367536
322.040314	74.761871
328.034637	32.236885
330.03244	33.204594
348.02475	38.806313
348.042267	2135.713867
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348.064117	17.253828
349.042511	260.901459
361.035492	24.165293
376.04776	2772.347656
376.073822	71.065346
378.062805	97.353859
378.069305	62.913334
404.040771	63.151356
422.038391	26.969173
422.054565	349.746887
423.049896	43.828587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227863
PEPMASS=422.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-071 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2
INCHI=InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3
INCHIAUX=WFSARWQASFQZMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227863
SCANS=16380
55.018635	82.308388
55.054352	1995.148926
57.033951	63.290722
71.048439	69.647736
83.049065	6334.862305
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84.06324	30.809969
101.058746	130.904922
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144.065598	77.964066
157.076248	696.488525
176.050858	57.100895
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204.082535	70.117455
322.133484	174.609955
322.141296	273.699524
334.135193	1846.523193
348.147583	83.538368
374.167023	1257.489014
386.163971	76.261253
404.180328	146.846405
422.188477	218.99617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227865
PEPMASS=316.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227865
SCANS=16382
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190.099472	81.518089
190.10582	90.988144
190.240173	29.667839
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190.902206	22.31019
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190.936035	53.237698
191.107544	132.216614
191.113556	222.60025
192.104568	3967.994873
192.302322	10.023176
192.46492	36.788189
194.122208	395.700867
201.084274	90.454124
203.097382	161.072372
204.107391	189.630341
214.07843	351.594574
216.094467	119.456535
225.070557	124.860497
226.076065	163.470322
228.092056	670.242737
231.040237	299.305176
239.09494	109.707275
240.096222	62.172295
253.102295	86.684914
254.108841	1050.303223
265.115021	89.450638
280.125153	123.217552
282.140167	13799.543945
282.160767	89.131561
283.720612	26.016449
316.128571	114.399391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227866
PEPMASS=330.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EIDD 2801 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)
INCHIAUX=HTNPEHXGEKVIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227866
SCANS=16383
39.022911	214.055679
40.019142	87.38578
41.039528	382.113586
42.034256	739.750061
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82.040001	15687.163086
82.050484	346.855896
82.944885	35.523224
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89.059921	67.80954
97.02874	582.372681
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110.034691	5440.407715
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111.030602	27.61042
111.042656	9987.342773
112.039352	129.433563
115.038734	190.822937
128.045395	62294.492188
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128.594513	25.770004
128.673508	30.887777
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128.783447	44.613308
128.806549	27.51387
129.065964	97.230843
129.110397	37.525345
129.159714	37.298286
129.22908	30.172762
129.26268	24.843525
129.356354	17.479788
131.018555	17.723728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227867
PEPMASS=376.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
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INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227867
SCANS=16384
35.9991	21.52528
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262.104065	26.362259
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275.119232	57.674892
276.136597	15.665046
277.11969	636.620667
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289.128082	41.952599
290.136566	130.779114
290.139862	153.453705
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291.131409	98.003609
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291.147552	27.350203
292.15509	24.332516
302.141479	22.819456
303.144928	23.594622
304.122986	20.115257
304.136871	27.010412
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305.139221	125.346458
305.153015	79.175217
316.127319	43.291756
318.146729	1312.741333
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331.154541	53.040783
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334.141022	159.884064
348.170074	15.610929
348.17984	69.388596
349.185608	19.071249
360.156982	28.789354
376.065277	21.222683
376.188141	14559.006836
376.211304	84.188385
376.312225	13.615284
377.09079	22.089022
377.803406	10.601866
377.87027	10.710467
378.698364	14.81963
379.361389	21.680761
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227868
PEPMASS=481.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160692 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(N)C(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4-c5ccccc5Oc2c34)C1
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INCHIAUX=VHZNMKYXMGMYLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227868
SCANS=16385
70.065025	76.0
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271.083649	61.0
316.072205	69.0
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327.08139	92.0
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392.111084	179.0
392.127411	92.0
399.153259	83.0
418.157471	81.0
421.172241	54.0
443.170471	103.0
461.879456	22.0
463.108917	135.0
463.178894	6760.0
463.198273	330.0
463.812195	39.0
464.143738	44.0
464.218201	85.0
464.698853	47.0
466.651062	11.0
481.183502	532.589905
528.336243	64.0
815.121094	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227869
PEPMASS=415.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diltiazem [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
INCHI=InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
INCHIAUX=HSUGRBWQSSZJOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227869
SCANS=16386
42.034107	47.437195
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118.041725	49.929878
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121.065041	2056.464111
124.021057	93.566414
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178.03244	55127.132812
178.048843	427.868958
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178.140594	15.962211
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178.420212	19.332695
178.427902	24.398069
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179.416275	14.5634
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191.039978	1594.692505
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223.089371	749.57312
234.057007	169.828934
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282.094879	93.742622
310.089508	2211.651611
310.104858	41.407818
312.106171	881.42218
328.100006	414.353088
355.141541	22.837275
355.150177	158.0746
370.111511	687.107361
415.16922	451.251007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227870
PEPMASS=294.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prozapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1
INCHI=InChI=1S/C21H27N/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-8,11-14,21H,1-2,9-10,15-18H2
INCHIAUX=QSEKJQWRMSJZDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227870
SCANS=16387
41.040421	68.133507
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43.041035	41.071117
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55.0546	986.01886
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100.112099	1024.69397
101.470032	19.311886
105.814934	11.840577
112.112473	412.962494
115.054176	1827.3125
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116.062996	120.925331
117.070007	3269.403809
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128.061523	82.850601
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152.061996	2986.259033
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213.697525	27.689074
294.221863	14550.977539
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295.253845	46.233765
295.376068	14.782288
295.619537	14.496493
296.231415	116.976692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227871
PEPMASS=314.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MARIZOMIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl
INCHI=InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)
INCHIAUX=NGWSFRIPKNWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227871
SCANS=16388
51.024231	29.484291
57.033951	23.201468
67.054489	289.243317
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216.136505	45.827641
252.114441	105.137207
252.122406	32.670406
270.126038	101.573082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227872
PEPMASS=323.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KEBUZONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
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INCHIAUX=LGYTZKPVOAIUKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227872
SCANS=16389
55.053963	41.111782
77.0383	268.74762
79.054535	21.645409
83.04921	37.622463
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247.086304	21.267845
250.077637	18.948248
253.09996	20.088806
265.097961	49.317795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227873
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cilofexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc(N2CC(O)(c3c(Cl)cc(OCc4c(C5CC5)onc4-c4c(Cl)cccc4Cl)cc3)C2)ncc1
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INCHIAUX=KZSKGLFYQAYZCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227873
SCANS=16390
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369.093262	36.341393
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570.057434	608.321777
572.040588	28.255779
572.056152	193.669739
586.067688	29.13376
588.066589	100.325012
588.160095	22.404758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227874
PEPMASS=322.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-273; AT-273 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)
INCHIAUX=MEXSXDCMCCIVFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227874
SCANS=16391
55.053055	122.662323
174.038879	369.269287
322.092804	19.864491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227875
PEPMASS=300.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-273; AT-273 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)
INCHIAUX=MEXSXDCMCCIVFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227875
SCANS=16392
37.31163	36.958035
41.038666	56.16114
43.01844	244.71109
43.0275	75.18335
45.033543	616.487305
47.029354	107.673294
55.02903	136.89769
55.054535	574.811523
55.059322	43.709408
57.033527	151.56958
65.038643	25.061022
68.012321	24.613684
69.034653	97.302986
71.011879	149.270782
73.028465	691.495056
82.039818	115.652344
83.049026	424.083191
85.027657	80.158028
85.044708	96.093414
93.00898	98.927368
107.036087	123.716743
109.050926	441.691681
110.015404	46.095345
110.034843	3403.595703
110.041168	30.212664
111.030869	86.389725
121.419983	34.200535
131.050079	46.745129
133.035126	25.930788
134.043961	202.950623
135.018051	22.528379
135.030197	6909.472656
135.038254	67.298813
136.025146	91.533371
136.035309	60.700512
152.056763	12046.320312
152.06691	23.847261
152.072525	55.146305
152.848068	10.405641
153.040695	348.851593
153.051559	25.803925
153.06134	68.070343
153.068176	32.426434
153.328949	13.503256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227876
PEPMASS=493.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227876
SCANS=16393
164.013657	103.275284
231.036896	84.319862
253.316879	10.732795
343.032349	1220.560791
361.041351	209.52594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227877
PEPMASS=471.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227877
SCANS=16394
38.015152	222.0
41.039402	175.0
45.034294	138.0
53.039398	277.0
55.01738	115.0
55.054665	234.0
56.048504	123.0
57.03344	136.0
59.049561	223.0
66.03479	86.0
68.014908	170.0
68.025276	146.0
69.033257	2461.0
69.50872	11.0
69.723633	64.0
70.028397	476.0
71.012138	13.0
71.024048	126.0
74.071281	98.0
78.034828	25.0
80.050453	230.0
83.048363	320.0
85.007317	59.0
85.011665	110.0
85.027596	287.0
86.044395	28.0
87.043785	212.0
94.029358	157.0
94.989052	635.0
95.02153	94.0
96.007263	343.0
96.045441	101.0
96.412125	59.0
97.028297	1754.340332
97.429535	21.0
97.620308	63.0
99.043121	629.0
105.033829	104.0
108.044662	273.577179
110.023643	199.0
110.063187	100.0
110.977913	78.0
111.037483	129.0
111.043549	1238.0
112.999283	3246.131104
113.033997	1421.0
113.042381	109.0
113.476967	26.0
115.007942	71.0
118.551704	88.0
120.045868	108.0
124.041634	128.0
127.05085	104.0
129.053955	619.0
129.077026	50.0
129.802505	23.0
136.0383	881.769104
136.043259	106.230896
140.03508	133.0
148.03923	1598.0
148.998657	116.0
151.024246	114.0
151.05127	116.0
156.086243	77.0
163.013504	88.0
163.049591	111.0
178.051956	108.0
178.225952	53.0
179.008896	86.0
179.044754	928.798645
191.044571	181.0
195.076553	133.0
196.003357	130.0
209.021301	951.0
209.053741	248.649994
227.027725	257.73407
227.033173	108.265938
245.528473	11.0
254.999496	100.0
255.008087	186.0
321.044678	299.0
321.05249	410.0
1138.63855	99.0
1255.589722	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227878
PEPMASS=431.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Avizafone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C(=O)CNC(=O)C(N)CCCCN)c1c(C(=O)c2ccccc2)cc(Cl)cc1
INCHI=InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)
INCHIAUX=LTKOVYBBGBGKTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227878
SCANS=16395
84.081245	6975.757812
84.088654	143.698303
123.091881	89.051712
129.102661	1509.219482
168.019882	85.923035
168.112823	135.333725
193.087402	247.717392
228.057053	323.591095
246.068069	1892.793213
303.09079	436.495728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227879
PEPMASS=451.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 766994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1
INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)
INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227879
SCANS=16396
74.059113	120.0
158.974716	210.0
158.989975	154.0
160.97229	614.781494
162.97139	96.0
275.07019	161.0
277.063904	104.0
301.051453	298.0
303.046875	286.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227880
PEPMASS=582.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227880
SCANS=16397
43.018143	267.293182
44.049786	618.66803
47.029327	248.747269
55.017998	667.266418
55.05481	420.020813
55.060749	69.242561
57.033783	219.63533
65.03923	50.531395
71.013649	194.801025
73.028145	48.725925
73.044655	107.490318
75.024277	137.641495
77.039551	188.041748
80.051338	110.321114
81.033249	44.46777
83.049591	620.906921
85.045921	498.626434
91.053314	68.608101
94.064362	58.038963
95.048744	440.930023
98.060936	133.447739
101.039497	74.775162
102.070595	161.720337
103.053322	182.062119
106.005859	230.435959
108.080818	117.826424
109.050529	72.187881
111.044258	997.844666
113.039963	358.392853
118.065872	52.72295
119.046906	39.951691
120.080284	210.390823
121.064621	852.161682
123.068016	37.575462
124.014626	431.434265
126.069466	38.595192
131.05014	611.473816
133.065125	39.212326
135.051804	69.966614
135.066925	92.331001
136.061203	243.308884
136.075546	187.650894
141.070847	242.335663
148.06105	258.097198
156.081207	244.786453
159.078979	78.175735
163.071655	134.064667
164.080612	942.731873
165.010696	212.540543
165.080917	85.217171
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174.075012	80.215553
175.015335	629.911926
177.078781	127.502251
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182.037582	167.554901
183.020065	245.315598
189.088852	140.271576
191.105942	47.974468
198.029404	83.201164
200.04744	14498.708984
200.066437	35.708
203.10553	235.026642
206.081696	67.39946
211.021637	40.872257
219.090744	125.546257
219.100021	1010.854492
223.110504	2147.285645
226.059189	105.171715
228.042389	169.027847
235.108505	139.18132
237.033096	57.728241
239.047409	80.202187
246.051926	1350.321289
247.132339	55.638847
254.058121	277.18457
257.112305	122.448853
258.070984	46.75177
259.055664	92.616951
267.042725	92.650925
272.070251	250.056534
275.127197	415.543671
277.121399	341.178467
287.048553	371.329926
294.916412	35.920834
295.131439	28251.111328
295.151978	158.10498
296.108124	41.296154
296.185516	25.009771
297.780609	31.326347
300.0625	186.537689
305.058716	213.356323
313.142395	89.014427
318.072266	138.34993
330.089844	4244.261719
331.082794	37.68969
332.101257	68.953987
348.093842	43.339828
348.101379	241.502426
356.088623	62.020134
375.095062	301.100281
375.10141	41.542072
376.096313	12907.466797
376.119232	29.038816
376.141998	24.739412
377.117523	64.864853
378.098572	191.664581
418.142975	3917.188721
418.174194	81.629967
446.139801	68.407257
451.125061	40.754059
469.142609	97.400085
494.173157	103.170738
540.177551	3081.804199
540.203247	66.751251
540.221985	42.633892
582.224731	7949.381348
582.255371	55.509262
582.270752	65.610023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227881
PEPMASS=604.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227881
SCANS=16398
20.504435	11.0
23.460052	11.0
32.305878	11.0
65.630829	11.0
83.294273	11.0
220.58223	11.0
223.099304	11.0
226.991592	11.0
233.531143	11.0
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289.23349	11.0
291.052673	11.0
295.135895	764.217712
296.125397	105.0
307.968597	11.0
309.986725	41.0
340.654846	11.0
458.799469	11.0
483.037231	11.0
493.043701	11.0
566.140808	11.0
652.70343	11.0
679.372986	11.0
758.531616	20.0
790.437561	11.0
819.651794	11.0
836.536926	11.0
892.1427	11.0
1075.270142	11.0
1243.641846	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227882
PEPMASS=462.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227882
SCANS=16399
180.081482	47.218353
229.080261	84.620255
375.16037	113.610756
405.146362	256.174042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227883
PEPMASS=440.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7941438 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1nc2c(nc(C(=O)O)cc2C)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C24H21N7O2/c1-3-20-26-21-14(2)12-19(24(32)33)25-23(21)31(20)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)22-27-29-30-28-22/h4-12H,3,13H2,1-2H3,(H,32,33)(H,27,28,29,30)
INCHIAUX=PVAKNQLWFPBAHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227883
SCANS=16400
67.042503	78.500183
77.038902	447.094238
78.033836	74.538933
79.053406	278.772614
80.049232	549.602356
80.058975	12.9211
95.056366	22.287342
104.050026	172.225983
105.04454	312.918732
115.053284	290.302673
126.045364	41.416489
129.043991	209.8134
129.070908	58.588943
140.049606	390.518433
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188.08226	1188.572876
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206.08342	1795.787109
206.09227	1473.431763
206.143539	12.069234
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207.102768	159.156723
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215.092606	16.609488
235.091431	12.31188
235.098312	1031.279663
349.145813	336.932617
351.137299	13.372417
352.140045	16.517889
352.146667	806.523376
364.150726	13.318788
364.156433	760.853943
365.167175	34.481792
366.147949	15.874717
366.163147	23.023399
366.172089	949.814941
367.156006	36.184444
367.18042	122.262367
377.13916	37.072952
378.148743	165.328766
380.155609	33.360783
394.166229	697.18689
395.164429	57.549034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227884
PEPMASS=381.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selitrectinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCc2c(cc(F)cn2)C2CCCN2c2nc3c(cnn3cc2)C(=O)N1
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INCHIAUX=OEBIHOVSAMBXIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227884
SCANS=16401
135.063675	58.301579
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147.066208	159.294785
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336.158661	237.787369
336.164978	37.408089
338.707672	20.44622
346.146667	432.23941
353.189819	72.882256
363.175079	456.234589
364.157654	3165.888428
381.184601	2692.128906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227885
PEPMASS=422.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
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INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227885
SCANS=16402
44.979458	488.516022
52.018616	92.904228
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216.009521	6623.975586
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228.995712	61.911335
229.002563	337.025055
231.019547	723.660583
320.045746	1757.221802
348.023987	117.832901
348.041382	3136.625732
348.056885	30.141251
376.047394	4007.551514
378.045197	67.062943
378.057404	37.102512
422.052429	370.941803
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227886
PEPMASS=422.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-071 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(F)c2c(cc1Cc1ccc(-n3cccn3)cc1)C(=O)N(C1COCCC1O)C2
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INCHIAUX=WFSARWQASFQZMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227886
SCANS=16403
35.00161	10.065079
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144.067398	63.666283
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150.045837	138.033447
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150.804565	47.280663
152.05722	57.937992
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157.076538	1184.996216
163.042267	125.520027
163.054352	62.717415
174.072388	15.069687
176.053711	143.263733
177.068451	17.10988
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187.080322	51.337307
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307.125183	60.969532
322.129181	29.590652
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334.121979	76.659996
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356.158783	75.29126
374.166107	3482.860352
374.192474	87.856567
375.692596	20.621771
386.165192	256.423828
392.185669	48.891987
404.176605	543.753357
422.187653	514.948608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227887
PEPMASS=488.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nidufexor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1c(ccc(Cl)c1)OC2
INCHI=InChI=1S/C27H22ClN3O4/c1-30-25-21-13-20(28)11-12-23(21)35-16-22(25)24(29-30)26(32)31(14-17-5-3-2-4-6-17)15-18-7-9-19(10-8-18)27(33)34/h2-13H,14-16H2,1H3,(H,33,34)
INCHIAUX=JYTIXGYXBIBOMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227887
SCANS=16404
42.033264	166.792221
65.039078	563.244446
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105.033035	505.323029
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135.043915	4401.794434
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290.104248	1579.127441
290.135376	75.43663
291.115051	108.665474
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324.062164	164.472931
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354.037201	263.579803
355.088226	171.422775
357.081604	87.077469
369.063904	1202.126465
379.072418	317.200653
396.074554	113.678452
470.12619	1665.05603
488.14093	1565.065674
490.127655	363.900146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227888
PEPMASS=316.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
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INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227888
SCANS=16405
41.038158	223.315384
46.995586	76.53199
55.055569	89.39817
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65.03862	541.47168
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254.109482	1071.312378
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281.129456	50.163364
282.140045	14470.169922
282.161346	123.176842
283.543549	24.300617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227889
PEPMASS=540.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-156406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1
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INCHIAUX=ZDHBBBQAVLNJBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227889
SCANS=16406
30.664953	11.0
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1100.474243	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227890
PEPMASS=441.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tnp-351 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1
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INCHIAUX=WLGCEMWNUHSIIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227890
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294.13562	2206.805664
312.136658	51.820267
312.147705	593.668091
441.183105	75.073875
441.187775	948.307373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227891
PEPMASS=364.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirolazamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1
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SPECTRUMID=CCMSLIB00016227891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227891
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347.206818	72.533226
347.213165	1155.656982
364.238312	7409.518555
365.265686	15.254863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227892
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227892
SCANS=16409
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486.11377	32.071674
512.149597	206.040634
513.163147	31.922806
521.229797	77.287994
557.207764	134.201202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227893
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHENOPERIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227893
SCANS=16410
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368.222321	2686.603271
368.2453	53.074608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227894
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=AZZRFSWIWLKNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227894
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016227895
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227896
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BTNNPSLJPBRMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227896
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300.043915	241.886383
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327.066223	54.623158
345.080627	507.902557
369.137817	235.273193
387.147614	1188.714966
467.115875	1193.058838
467.25412	19.591156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227897
PEPMASS=464.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-49992 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
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INCHIAUX=PLSJXKVBQIPFJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227897
SCANS=16414
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182.060196	387.085205
183.160461	4264.830078
184.14473	4877.11084
184.153931	176.20137
185.127518	271.500641
185.140457	186.618301
185.164597	765.584778
189.104614	173.182739
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194.117706	346.795044
194.165161	353.380676
200.071487	1841.06189
201.171005	3836.1604
202.155319	8235.685547
210.161362	409.966644
211.14444	275.302612
211.192276	774.700745
217.098083	309.32431
220.145142	125.379944
221.092026	1350.826294
227.186691	2811.61084
229.154526	159.795441
235.107697	2500.101318
236.139374	6388.918945
237.124985	443.393951
239.137375	193.049057
240.124115	634.936035
240.137253	534.096313
245.088593	155.206512
246.076431	1602.188843
254.150253	2211.967529
255.18042	376.219238
257.149536	1859.435791
263.101776	1066.626221
275.160187	604.628967
281.112915	3427.42749
282.144653	4886.154297
283.135895	144.910568
299.171295	13411.532227
300.156616	787.070068
316.198639	277.004852
317.181549	38850.539062
418.245392	208.544495
422.227905	531.635986
446.239227	369.408783
464.250549	18593.101562
466.253723	345.918823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227898
PEPMASS=402.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voreloxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC
INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)
INCHIAUX=XZAFZXJXZHRNAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227898
SCANS=16415
58.06559	63.437408
66.03289	73.636139
70.064964	188.332306
71.049789	96.958496
82.065178	912.895996
83.060501	177.469193
95.059914	49.753613
100.074715	133.163803
157.064514	60.500526
161.022583	61.429596
202.006882	50.592583
203.251328	30.686954
219.036011	105.620422
231.032928	472.514008
243.032181	557.396362
269.049316	824.834473
298.077362	29.513405
300.091217	108.773659
301.074738	59.84993
326.07373	90.426804
332.118073	3986.49585
356.122192	35.672012
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384.047821	31.698166
384.112762	17438.943359
384.135651	114.459442
386.134399	12.126086
386.665405	13.58155
387.108124	50.136791
402.122589	1490.125488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227899
PEPMASS=404.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1
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INCHIAUX=LTDOHCZUKCZDEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227899
SCANS=16416
44.049854	26.827801
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273.064636	39.611885
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289.05899	41.029247
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315.07663	17.309288
317.042816	68.370384
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318.064941	42.832264
318.070862	18.526119
324.061157	22.801491
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329.053528	654.12384
332.117798	11.396327
335.06604	22.296568
343.064575	122.893806
343.069	412.706024
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366.104401	109.741035
384.113434	108.462044
386.111084	9488.306641
386.129791	72.329407
386.134308	60.519337
386.151367	16.758865
386.17453	23.495453
386.850739	11.477442
387.09613	35.401745
387.142609	13.107396
388.100739	12.159419
388.497498	12.055584
404.120331	552.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227900
PEPMASS=318.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KW-4490 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2OCCOc2c(C2(C#N)CCC(C(=O)O)CC2)cc1
INCHI=InChI=1S/C17H19NO5/c1-21-13-3-2-12(14-15(13)23-9-8-22-14)17(10-18)6-4-11(5-7-17)16(19)20/h2-3,11H,4-9H2,1H3,(H,19,20)
INCHIAUX=SBCKAEJLDHJBNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227900
SCANS=16417
80.025551	106.932663
82.040947	81.496521
95.01239	1093.073242
95.050186	87.357361
97.064461	85.848267
110.03569	1243.900879
137.052841	63.052174
151.039093	442.65332
158.059174	78.20256
166.062683	1727.654907
167.074753	132.190323
242.079666	96.151657
245.117096	83.49234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227901
PEPMASS=480.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C29H35F2N3O/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-33-17-19-34(20-18-33)22-28(35)21-32-27-5-2-1-3-6-27/h1-3,5-6,8-15,28-29,32,35H,4,7,16-22H2
INCHIAUX=YIBOKAQCZWKXIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227901
SCANS=16418
41.039532	76.596992
42.033958	559.964294
44.049774	232.331192
44.05426	70.040283
51.023891	147.151154
54.034889	66.204369
56.049629	884.195435
58.065395	837.028931
68.049416	430.482513
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72.081032	583.18927
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78.046158	167.322098
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81.059448	39.231888
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300.156464	965.928467
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328.1763	262.241974
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330.167877	51.563976
331.146332	35.840279
331.197723	3691.093506
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341.17749	57.526402
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343.198212	13708.837891
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344.179871	70.941071
344.228271	30.566866
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357.213318	1482.542847
369.213013	164.514893
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385.207214	63.120907
387.224609	23136.119141
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388.136871	30.149529
388.255371	69.617126
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388.611694	29.49964
390.814911	10.886811
462.271454	250.935852
480.281952	12134.819336
480.310364	35.602016
481.128052	16.672169
481.314575	66.602058
482.282562	258.181366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227902
PEPMASS=487.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
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INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227902
SCANS=16419
42.034393	443.46283
43.018051	86.279678
44.049805	3795.264648
45.033028	131.039352
56.04932	86.091347
59.012039	156.000854
68.049652	185.077103
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87.044243	95.016716
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88.040253	176.334061
88.068512	88.938187
88.075462	15198.836914
88.082733	222.335327
94.066635	86.21682
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100.039619	105.176414
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108.043839	67.549568
121.07653	136.062805
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124.039337	469.781708
125.0728	80.891129
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148.039978	372.20578
149.070526	99.661324
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215.049911	384.477631
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273.052979	68.637032
274.061188	317.311462
275.99765	185.492676
278.013031	3498.404053
278.028839	69.384048
280.009735	1210.185181
280.022034	101.401268
286.026917	100.63237
294.00885	1194.881226
295.128357	343.47937
296.005188	489.363129
296.027252	69.642197
298.031555	61.800388
303.981354	70.288383
303.992126	500.143402
306.009796	111.369522
308.02832	79.679115
309.031738	233.604126
310.02301	125.550224
310.030579	195.214539
310.040802	766.282898
312.03894	136.556671
312.055481	154.610413
319.040955	439.904999
320.023285	125.408379
320.03537	62.437172
322.002289	3124.802246
322.01944	212.588211
322.042206	167.662567
324.001099	1697.983643
324.014923	112.997391
324.056946	141.241867
336.020264	870.680237
338.016724	224.319122
338.034332	336.115753
340.013153	309.948364
340.028656	73.787949
340.053436	164.336609
342.010498	139.58078
342.083069	65.333992
347.035522	408.052032
349.030243	399.653259
350.019226	133.671021
350.034454	2483.264404
352.030304	837.407227
353.081604	217.00563
354.030243	986.695923
354.044098	69.713394
356.027435	333.533478
365.08374	80.732094
366.028107	172.357986
367.075684	66.873764
368.045532	4434.565918
370.041901	2237.120361
373.093201	109.239342
379.06073	205.351318
381.077728	1148.528687
382.057709	135.611618
383.074005	148.516632
393.077026	69.521141
394.059662	335.017883
400.0672	103.827187
409.071503	2407.806885
409.091125	142.219223
411.06955	841.245178
427.116089	146.153397
441.098877	269.574341
443.095276	139.592819
455.113159	10059.94043
457.109833	3407.748291
457.127899	110.566566
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227903
PEPMASS=509.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3
INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227903
SCANS=16420
509.102814	83.761604
509.121704	626.690308
511.117188	68.223167
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227904
PEPMASS=388.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227904
SCANS=16421
255.04985	2255.685303
268.059235	427.946533
282.074219	471.593475
388.151855	730.141113
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227905
PEPMASS=366.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227905
SCANS=16422
43.330971	42.971661
51.021465	49.291538
62.01606	62.156246
63.023281	140.032852
64.030907	84.57888
65.038391	2629.643555
65.046326	128.305969
75.02977	39.493469
77.039062	152.213943
89.038345	161.858582
90.047134	304.503235
90.98291	65.646393
91.041206	206.023254
91.054474	127059.507812
91.065681	3161.859619
91.331223	353.893097
91.337151	337.394592
91.744415	46.397316
91.90139	51.477234
94.041679	174.135925
116.047974	137.906754
117.057007	534.746826
118.04055	576.379089
121.050247	62.466053
129.057922	52.892715
130.065536	154.758026
131.050217	200.265793
131.064926	67.942665
131.072693	89.274269
131.083893	74.053696
132.043091	72.875839
132.05336	89.627769
141.069962	44.674217
143.072357	145.186081
144.043396	109.019913
144.056076	76.76123
144.07988	74.473267
145.031601	55.754726
145.037949	107.047852
145.052139	36231.828125
145.066589	297.154327
146.046585	122.908073
153.06987	52.119247
154.078995	44.799576
158.057632	332.85437
158.095093	100.303268
159.031113	69.475151
159.06749	2506.409424
159.082596	72.619797
160.080521	43.542233
168.080963	93.080452
170.058884	295.386902
170.096786	60.518726
171.066345	121.797897
172.040405	486.418793
172.077271	303.500732
173.046814	6533.99707
174.018341	60.227951
174.041	72.0187
174.091385	71.405655
184.073883	86.530952
186.054276	304.975677
186.093552	292.325867
187.027191	137.822922
187.063309	626.941895
187.098129	672.693176
188.034409	121.562134
188.064926	86.762741
198.092621	145.903122
200.034195	1311.216797
200.069321	377.728027
201.027237	90.950378
201.041992	30954.589844
201.050446	40.908588
201.057541	176.169098
212.037308	62.895664
214.049835	3658.392822
214.073074	57.697987
214.087997	125.084198
215.094238	949.59198
219.05098	773.30481
224.103699	53.766281
226.086014	786.565796
228.065704	2103.051758
232.06015	114.057716
233.067474	1019.453613
242.080887	8390.161133
242.093521	114.265411
244.095978	75.184738
246.074692	95.987915
247.080002	126.694351
250.084335	110.209084
256.098236	153.793579
260.089447	335.196442
264.100677	150.592789
266.151306	98.42926
278.080811	593.030151
278.158203	62.326344
279.084747	154.060852
306.149902	592.461853
306.161285	102.65152
307.153412	72.906517
334.091095	107.275276
334.108978	82.602661
334.122192	105.578979
334.144897	95973.257812
334.166077	2638.253662
334.29834	48.222099
334.402435	42.633125
334.674469	50.236076
334.685699	112.791306
335.127106	86.547401
335.158356	92.679314
335.597687	46.408619
338.175598	97.629021
352.154297	5385.059082
352.172424	70.510277
366.171509	1126.313477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227906
PEPMASS=540.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-156406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1
INCHI=InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)
INCHIAUX=ZDHBBBQAVLNJBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227906
SCANS=16423
74.023537	157.954468
96.081039	127.325935
107.072769	77.825745
117.058861	186.928268
131.073608	42.876575
134.084106	903.700012
145.076691	165.709
145.088409	54.1269
146.096573	1350.597412
147.094559	93.712784
160.087158	129.902802
164.107803	51.166977
354.126312	153.52739
371.152771	106.018982
400.132233	518.718018
417.159576	3045.346191
540.231262	67.853096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227907
PEPMASS=432.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1005504-62-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1
INCHI=InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)
INCHIAUX=MNLHFGXIUJNDAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227907
SCANS=16424
69.068726	106.918907
96.08123	266.120667
122.999367	201.049332
158.976395	13734.336914
158.993546	96.13475
160.441986	22.35281
160.963669	107.609207
160.972794	3132.697754
177.076523	220.797928
256.065125	21316.199219
256.083374	52.009811
258.062561	4899.67627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227908
PEPMASS=441.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tnp-351 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1
INCHI=InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)
INCHIAUX=WLGCEMWNUHSIIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227908
SCANS=16425
103.053902	209.225739
131.049408	3126.222656
131.06073	179.566605
294.13562	1308.552246
312.133148	98.481186
312.146576	173.335312
395.1828	67.994621
423.177063	98.723923
441.186951	678.902405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227909
PEPMASS=364.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirolazamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27)
INCHIAUX=SEINJQWGYXAADT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227909
SCANS=16426
42.03421	48.30899
44.013382	651.180115
56.049572	247.201492
65.038315	248.468399
70.065414	371.194672
71.074409	48.969589
77.038422	678.507141
79.054016	240.660706
82.068489	32.287628
83.072365	38.402203
84.080971	1175.051025
91.042244	93.712975
91.054207	25066.326172
91.065338	261.153412
91.070854	11.993385
91.733665	15.574275
91.818184	16.649109
92.174324	31.897631
96.080658	1202.946411
97.074669	96.943733
98.097313	110.350952
103.054726	537.677673
104.049698	10987.163086
104.059914	202.439667
105.033531	1501.168335
105.07048	105.62899
105.245758	47.224934
106.065353	912.259155
108.079025	79.639275
110.095688	292.157074
111.091911	717.768799
115.054062	8096.686523
115.064949	124.54203
116.986862	20.854639
117.056763	1166.828369
117.069862	26028.236328
117.084106	156.152618
120.080635	2525.935791
121.06514	122.278099
124.099182	582.096924
127.122841	7404.036133
128.258606	36.240261
130.06543	265.947083
132.044312	10423.798828
132.054962	149.7043
132.080383	638.483154
133.274979	20.304752
139.122757	1568.111328
139.129898	101.57663
142.063766	358.171265
143.046921	85.7034
152.062851	84.284538
153.07164	83.315804
155.084442	174.348831
160.075378	328.770386
165.069473	834.206238
167.070206	69.538475
167.086014	994.455444
178.07724	331.322327
179.085526	226.496933
180.093521	135.699966
181.796753	44.546898
182.082382	184.882507
182.09642	29018.113281
182.108185	37.432526
182.11261	214.517685
182.229614	39.935535
182.253586	11.34414
182.990082	21.458717
183.000381	29.353443
183.082413	97.807518
183.092072	43.30022
183.194092	15.037034
184.366028	31.456913
191.082382	129.060318
192.078781	37.660599
193.101105	688.518799
195.116501	2370.425293
203.086548	49.163113
205.089951	132.963638
208.113052	554.595215
210.091232	10091.485352
210.119263	85.053574
210.128311	77.713112
210.175003	25.986576
211.082901	24.586681
220.110962	261.300476
238.055832	20.520382
238.092178	82.496109
238.100449	130.699707
238.12294	91744.164062
238.140686	2408.77417
238.569931	145.69133
238.579605	197.70813
239.024017	26.842693
239.062515	39.147175
239.137894	48.049904
239.269745	15.075648
239.333603	21.264971
239.347122	14.483435
239.370132	36.035645
239.512009	25.907444
239.787506	25.464455
264.137848	231.703613
347.212952	652.953674
364.237915	2700.209229
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227910
PEPMASS=402.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voreloxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC
INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)
INCHIAUX=XZAFZXJXZHRNAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227910
SCANS=16427
38.526863	11.0
47.613613	11.0
56.026318	97.0
57.13327	47.0
65.699722	11.0
66.033684	125.0
68.478287	11.0
72.080414	99.0
82.064873	688.0
82.071983	94.0
95.104454	11.0
95.853378	11.0
99.069061	108.0
99.479057	11.0
106.82193	11.0
113.895943	21.0
117.041748	120.0
122.757881	11.0
137.066452	127.0
145.058838	58.0
150.999512	120.0
151.602264	88.0
163.463333	11.0
164.412506	11.0
190.853073	11.0
201.040207	87.0
219.013138	130.0
219.020111	93.0
219.034058	95.0
231.032425	97.0
243.027435	95.0
243.034775	83.0
257.050507	113.0
268.84668	11.0
269.049835	392.0
274.078033	168.0
298.075012	81.0
304.327881	114.0
326.068665	156.0
330.096924	125.0
331.965759	100.0
332.118073	1989.751953
332.134613	21.0
332.154663	105.0
332.280609	32.0
332.392273	11.0
334.551971	29.0
335.259033	63.0
353.072021	83.0
353.122192	11.0
356.118286	107.0
384.111725	7300.0
384.134064	232.0
384.218872	13.0
384.871796	12.0
385.155334	22.0
386.106476	397.0
386.250336	26.0
386.327515	12.0
387.000763	15.0
387.591125	34.0
387.829254	12.0
388.243835	25.0
402.121979	450.318176
443.144684	11.0
611.819275	21.0
630.214294	11.0
635.033691	11.0
639.601379	11.0
774.822998	11.0
878.535217	11.0
1173.703613	12.0
1255.646362	11.0
1268.143799	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227911
PEPMASS=368.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL28853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12
INCHI=InChI=1S/C24H21N3O/c1-28-22-14-13-20(17-6-2-3-7-18(17)22)26-24(25)27-21-12-11-16-10-9-15-5-4-8-19(21)23(15)16/h2-8,11-14H,9-10H2,1H3,(H3,25,26,27)
INCHIAUX=AZZRFSWIWLKNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227911
SCANS=16428
42.035324	148.712601
80.013962	149.06636
85.786919	43.485405
91.053177	68.1604
102.046562	56.388634
114.046852	54.184635
115.054291	826.633362
116.062965	243.193237
127.053085	150.021637
128.061707	378.614075
129.057083	380.403015
129.070282	487.875153
131.073395	637.081177
140.051163	147.168243
141.070206	610.371338
142.06514	379.272644
143.048981	275.443939
143.073044	4738.700195
143.077194	16.582697
143.085007	408.710419
144.095093	24.495487
144.592728	35.144173
145.065002	781.631287
151.05455	306.245209
152.061935	607.339294
153.056	206.534012
153.069717	3421.917725
153.085602	52.454838
153.110901	53.502472
154.066788	231.494888
154.077774	4864.109375
155.059326	451.616486
156.068634	387.017273
156.078964	67.687096
157.050735	61.360577
158.058929	162.949509
158.072174	464.226013
158.533157	18.771112
159.068069	1997.302856
159.076263	70.423759
166.065231	85.285797
167.073944	143.468979
168.069244	377.93399
168.080872	3203.904297
169.063766	69.777786
169.082153	112.081398
170.096344	14707.929688
170.110535	228.925156
171.029144	29.119757
171.080795	59.810665
172.076492	1712.304199
173.074554	157.036423
174.0914	8643.375977
174.106873	64.336632
174.580582	12.185896
174.798279	10.053192
178.06456	254.750107
180.084625	59.601582
181.075256	197.597366
181.083206	72.406868
183.093307	20.587194
184.06311	4496.083008
184.076492	28.258114
184.085144	27.010715
193.075684	185.228531
193.080795	52.188869
194.100372	20.72242
195.091751	5270.976074
195.103592	28.548113
195.117294	49.171333
197.071838	312.237823
199.07193	126.241364
199.086288	3352.187012
199.096405	129.890442
200.081985	248.445938
210.103668	351.270264
214.095215	59.838203
246.149063	26.067776
311.128357	66.982002
320.132782	230.688599
336.126312	1252.119751
336.145264	101.518105
337.120026	121.470383
350.834747	22.880882
351.144196	23.124777
351.149658	3307.60791
351.163452	112.492645
351.186676	18.408113
353.142181	44.699913
353.177063	41.013996
354.147064	45.033009
368.120422	35.098858
368.14624	61.465725
368.175629	17396.810547
368.199615	85.541977
368.217133	18.187807
369.202667	67.196579
369.219604	13.313849
369.376678	17.614498
369.817505	20.521231
369.924927	18.586905
369.941406	23.713251
370.008636	15.26657
370.176331	51.572868
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227912
PEPMASS=467.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benfotiamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
INCHIAUX=BTNNPSLJPBRMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227912
SCANS=16429
42.036533	128.840057
77.03978	407.620209
81.044525	1002.594482
98.005104	113.075958
105.033043	2383.874023
122.071365	6240.754883
122.079063	278.523468
150.064926	142.41684
220.09964	73.361877
226.098022	109.159943
345.07489	85.458832
369.138184	212.324615
387.150604	430.208527
467.113403	476.820038
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227913
PEPMASS=464.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-49992 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H33N5O6/c23-22(24)25-12-8-3-1-2-7-11-18(28)26-16(14-19(29)30)20(31)27-17(21(32)33)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H,26,28)(H,27,31)(H,29,30)(H,32,33)(H4,23,24,25)
INCHIAUX=PLSJXKVBQIPFJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227913
SCANS=16430
39.026676	45.480549
43.01796	117.870552
43.029087	232.218323
44.049896	892.829834
53.039452	64.191559
55.018337	520.51355
55.054283	2831.789062
56.049606	283.895844
57.034157	97.450111
57.044849	50.856655
57.070686	95.013657
60.055698	518.488953
67.054359	390.682373
68.013237	148.017517
68.04744	99.286469
69.070107	262.529968
70.028671	3549.69458
70.064865	100.424217
72.044746	95.329689
73.062996	105.70829
74.024162	91.411995
77.039268	39.897007
79.054131	1488.197632
80.0485	50.451942
81.04921	47.611908
81.070404	967.493835
82.065033	316.253601
83.049065	134.168594
83.059769	93.036057
83.085251	1079.937622
84.080826	219.889618
85.039925	2029.714844
86.037842	57.010323
86.071442	227.042358
88.039314	2195.267822
90.053909	98.353752
91.054497	1083.566406
93.058075	60.57869
93.070518	93.11306
94.065063	101.678589
95.086433	351.628845
96.081429	151.269424
97.039009	141.060516
97.08902	46.511105
97.101578	1380.913086
97.11039	117.54776
98.023399	89.823997
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100.075218	41.702686
103.053864	342.895508
105.071808	399.944305
107.049309	162.019913
107.074539	50.04723
107.085724	986.872498
107.097237	31.870474
108.083549	122.506256
111.055161	54.835415
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120.08094	6102.257812
120.089828	120.23674
120.095413	31.222933
122.09671	970.935913
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123.081764	39.701935
124.040649	76.781212
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125.095764	665.266479
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130.06636	269.51416
130.079254	45.763485
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133.063263	70.870842
134.044968	715.091492
138.091141	97.182121
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140.106979	58.026165
141.139694	237.791473
142.122482	2339.160156
147.090744	62.735138
148.07637	42.057583
149.059387	64.749626
149.107346	47.84594
150.091064	328.378815
159.146805	63.798985
160.132202	237.722214
166.086716	2251.428467
166.096008	111.232391
167.117935	3795.875
167.13295	47.490765
168.136581	161.744019
168.146683	252.742508
169.16893	92.215462
172.076172	139.260864
175.085403	757.968079
175.098099	67.810379
177.102081	58.871727
178.12146	45.586479
182.061966	75.347763
183.160568	1505.654175
184.144592	1680.166504
184.15625	89.944107
185.12851	73.35215
194.117859	128.023376
194.129639	85.40583
200.070511	605.341858
201.171814	1330.481812
202.155411	2679.612305
202.165817	78.789177
210.16095	90.745201
211.144867	113.013184
211.191116	310.580566
217.096375	135.579788
219.111542	44.076439
221.09259	562.203674
222.112579	87.076096
222.131805	59.470058
227.186676	1167.686523
228.063934	57.644932
235.108139	807.726868
236.138977	2234.871094
240.122009	175.879272
240.133194	120.06459
245.088486	59.740513
246.076462	588.060303
254.149979	933.422241
255.181213	257.623932
257.144531	48.437267
257.150391	570.481323
257.1651	62.519539
263.102325	386.827728
264.135254	79.211014
275.161743	327.283112
281.112091	1329.309082
281.129944	30.433214
282.144897	1454.647095
283.13092	93.325775
298.185669	75.560913
299.171021	4060.018799
300.156677	369.562958
316.199554	114.435463
317.182159	12270.739258
383.206146	110.964905
422.22879	261.026611
429.215546	93.396103
446.240204	106.186806
464.25061	5791.634277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227914
PEPMASS=404.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,1-DIOXIDO-3,4-DIHYDRO-2H-THIOCHROMEN-4-YLAMINEHYDROCHLORIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C(N)CN1c1c(F)cc2c(=O)c(C(=O)O)cn(-c3c(F)cc(F)cc3)c2c1
INCHI=InChI=1S/C20H16F3N3O3/c1-9-15(24)8-25(9)18-6-17-11(5-14(18)23)19(27)12(20(28)29)7-26(17)16-3-2-10(21)4-13(16)22/h2-7,9,15H,8,24H2,1H3,(H,28,29)
INCHIAUX=LTDOHCZUKCZDEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227914
SCANS=16431
55.054817	74.0
83.060989	134.0
333.114258	54.0
333.87146	43.0
384.108459	241.0
384.502136	51.0
386.110016	194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227915
PEPMASS=480.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
INCHI=InChI=1S/C29H35F2N3O/c30-25-12-8-23(9-13-25)29(24-10-14-26(31)15-11-24)7-4-16-33-17-19-34(20-18-33)22-28(35)21-32-27-5-2-1-3-6-27/h1-3,5-6,8-15,28-29,32,35H,4,7,16-22H2
INCHIAUX=YIBOKAQCZWKXIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227915
SCANS=16432
42.033653	249.957672
44.050167	179.818893
56.049854	446.064209
56.979473	13.39196
58.065624	470.512573
59.109032	15.721117
68.049438	233.151459
69.044823	77.793854
70.065254	5251.552734
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72.081123	245.372482
74.059296	79.567146
77.038063	669.704163
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79.059174	29.593002
82.065674	265.744995
84.068665	37.89481
84.081161	570.705444
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93.05703	77.719452
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100.075584	868.235474
100.081505	31.662392
104.048744	199.729538
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106.06514	21172.703125
106.076736	140.067154
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107.061707	115.22982
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147.060013	3006.378906
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149.076263	1263.751099
150.091446	1970.056519
155.058609	52.225246
175.12149	103.129745
183.062332	37.791466
203.064835	105.011292
204.068451	25.782795
217.080948	102.06916
219.15213	39.357178
243.099518	220.515244
286.139526	49.085701
288.156403	299.131622
300.156464	727.557922
327.171509	57.801102
328.174805	415.573273
331.199036	1480.759155
341.181335	87.658615
343.198364	6946.807129
343.221191	94.58815
344.192993	251.82988
357.212769	1088.799683
369.212433	104.066719
374.215881	55.550304
387.223969	12230.464844
387.251617	187.379166
387.286255	13.456711
388.293365	31.666321
388.46524	10.112281
388.522614	30.289589
388.963684	28.744997
389.579956	20.315975
462.274231	168.231461
479.272552	16.96525
480.066925	21.081785
480.282562	5709.467773
480.305664	57.054935
847.832214	10.314462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227916
PEPMASS=487.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3
INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227916
SCANS=16433
42.033665	169.099976
44.049809	2841.858154
44.056973	49.395554
44.061581	46.076355
45.034184	279.296356
56.049461	47.544636
70.065201	2263.101562
72.058174	53.933128
72.08107	63.996788
73.028282	45.200542
80.049637	69.570206
84.044922	52.996937
88.039696	269.032898
88.07563	9880.478516
88.084541	218.080093
96.043938	144.89122
106.086342	156.82515
118.085739	70.138763
120.044823	65.690598
122.06105	107.324486
124.039291	385.399841
125.070305	87.769981
148.038589	95.968231
152.060562	45.335045
153.076233	58.522121
166.046814	63.49387
168.066437	91.254868
174.952286	51.657848
176.034012	710.447693
180.082413	49.593143
194.082321	50.796593
196.991501	53.717857
200.966904	79.389015
208.060516	749.533203
208.992477	65.221756
213.03389	60.932949
215.047455	249.525299
215.055603	78.361168
217.047409	81.937943
224.007645	50.659504
233.098007	51.818165
236.988098	91.161346
242.037384	92.786232
243.045486	387.874237
246.009598	84.542419
248.006958	60.739616
248.016693	45.06871
250.018219	381.502869
251.027039	160.871536
258.031403	75.805252
264.035217	207.003113
266.014313	200.801788
268.010895	204.559891
274.062714	287.102661
275.99472	62.855217
277.003967	401.507538
278.001526	52.561852
278.014069	2354.488281
279.002991	137.34198
279.025787	79.407928
280.010529	667.665344
293.023895	48.857044
294.008728	932.43988
295.03891	68.618324
295.125885	272.021423
296.00116	166.949753
296.007782	64.289726
298.128418	112.628929
303.991913	354.435181
305.987946	139.92514
306.034485	58.016144
308.024109	217.208069
310.024963	56.115261
310.040039	523.354431
312.037048	176.90535
312.054199	51.565456
319.040375	300.310974
320.02066	111.970047
321.039429	82.559273
321.048615	95.599205
321.992126	57.958313
322.003113	2433.287354
322.017883	97.394936
323.043732	93.2939
324.000092	996.177612
324.018555	46.890846
326.037109	156.291321
336.01178	92.473022
336.019714	362.659363
338.017426	44.930355
338.039459	120.00103
340.011475	157.226425
340.020477	67.738686
340.029938	88.136314
340.044128	138.067963
345.102661	67.07267
347.035919	304.892883
349.028381	123.091217
350.033936	1367.233521
351.04892	53.567081
351.065125	46.01474
352.032959	622.032593
353.083435	163.340637
354.024628	111.028938
354.030701	434.503326
354.08078	95.02948
356.024658	197.327042
365.082428	56.268097
366.028839	74.231361
368.044281	3008.636475
370.040863	1013.140198
370.064941	50.67115
373.098053	93.088127
379.06311	358.808258
381.075165	594.649231
382.054474	107.2528
382.084961	56.462288
383.07312	140.646729
393.075775	63.764664
394.060425	264.765106
400.070679	62.646351
409.071899	1410.415894
410.070923	51.074188
411.069397	674.2771
414.067017	241.301041
427.084442	127.296829
427.114807	94.408356
427.121613	128.225159
429.079132	78.282501
441.098938	107.119759
443.094238	55.581707
455.11319	5675.29834
455.168365	45.145794
457.090576	83.423988
457.110931	2714.554443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227917
PEPMASS=509.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3
INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227917
SCANS=16434
128.067612	103.0
340.701782	79.0
342.176056	116.0
363.154053	385.0
363.168335	11.0
364.630432	11.0
404.045044	65.0
406.020599	82.0
406.077545	88.0
437.101746	72.0
479.08667	72.0
509.119629	3793.55957
509.146149	61.0
509.176453	52.705128
510.341156	55.0
510.887695	13.0
512.877625	38.0
812.366516	83.0
1019.826782	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227919
PEPMASS=366.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227919
SCANS=16436
65.039124	1290.335327
90.982674	29.401617
91.042786	74.399689
91.05426	53609.691406
91.065811	558.771606
91.136818	16.240099
91.331734	56.427956
91.339188	19.022491
91.583427	15.479069
91.65374	27.008327
91.824188	27.675482
91.985527	12.593055
92.033279	37.185879
92.03907	22.306723
92.113609	25.07427
92.514664	10.716108
94.042473	93.397705
103.053383	150.533966
117.056381	245.587234
119.048485	66.312164
130.064514	55.242756
131.048706	62.239975
131.084854	107.667763
143.072266	156.829788
144.046417	182.710327
144.953217	35.249043
145.052261	14482.666992
146.028015	30.65872
146.091599	16.845449
158.060852	173.803619
159.068375	723.954529
171.068237	121.809601
172.041046	100.99382
172.076263	56.908955
173.047073	2658.276611
174.047241	85.724617
184.040756	124.511002
186.056763	215.878311
187.062729	206.487488
187.099045	270.116699
198.089737	74.714867
200.03334	824.181458
200.070969	173.237656
201.042175	14503.694336
201.073944	35.541103
201.356552	23.770437
202.288269	16.819668
203.068283	20.650843
203.343063	22.746586
212.036514	50.531067
214.050735	1433.831299
214.069946	26.656219
215.093323	338.638397
218.041016	100.139877
219.050034	307.213806
219.057724	113.012306
226.083908	405.58905
228.064941	950.428833
232.059311	124.893105
233.067795	389.12204
242.081528	3755.493652
246.074081	131.124649
247.081711	52.588066
256.095398	141.125488
260.094543	174.607895
261.093811	78.870087
264.102142	59.681152
266.152771	108.485168
278.081604	249.142792
306.148224	154.450378
334.065216	41.374317
334.123535	91.359825
334.144012	37446.328125
334.167542	198.438553
334.969849	33.412045
335.164734	62.808235
335.433075	50.89196
335.479065	29.764381
336.115112	11.010937
336.348175	32.436234
336.553162	13.49861
352.153656	2483.234375
366.167084	171.287781
367.176331	110.018028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227920
PEPMASS=388.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227920
SCANS=16437
255.0504	2368.899658
268.058319	133.540924
269.064697	297.544983
280.093109	54.943558
282.074677	368.448425
388.152954	325.373169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227921
PEPMASS=540.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UK-156406 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CCN(C(=O)C(Cc2ccc(C(=N)N)cc2)NS(=O)(=O)c2cc3c(cc2)CCN(C)C3)C(C(=O)O)C1
INCHI=InChI=1S/C27H33N5O5S/c1-17-9-12-32(24(13-17)27(34)35)26(33)23(14-18-3-5-20(6-4-18)25(28)29)30-38(36,37)22-8-7-19-10-11-31(2)16-21(19)15-22/h3-9,15,23-24,30H,10-14,16H2,1-2H3,(H3,28,29)(H,34,35)
INCHIAUX=ZDHBBBQAVLNJBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227921
SCANS=16438
74.023628	84.249573
77.039391	53.092422
96.08036	67.138435
103.053268	11.252092
106.064041	52.537167
117.056686	75.125748
130.065765	31.502718
134.083649	927.098389
144.079269	95.337242
145.074631	50.768772
146.096008	1277.341309
147.089706	65.147247
147.812469	14.512875
149.071533	36.6292
160.087463	152.055496
162.102173	59.674904
162.110443	30.170509
163.08699	18.19355
164.103546	23.733612
173.072235	32.909721
210.058685	80.135925
228.066757	44.642746
270.161346	42.120113
314.151001	53.12085
355.131348	66.515251
371.151367	73.339043
374.113953	25.356808
399.146179	23.438683
400.132629	879.693604
417.160065	3074.64209
417.187927	15.96566
419.155304	81.71524
540.226746	117.205887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227922
PEPMASS=432.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1005504-62-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2cccc(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)c2c(N)n1
INCHI=InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)
INCHIAUX=MNLHFGXIUJNDAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227922
SCANS=16439
48.381771	14.100416
68.049095	157.642105
96.080765	126.631905
122.998642	82.46312
158.938248	40.36639
158.976532	9314.78125
160.809006	18.152042
160.973236	2302.755859
209.50293	32.332733
254.989532	46.006973
256.065735	14907.171875
256.079346	142.428757
256.090118	89.181908
257.513763	22.741608
258.062317	3997.379395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227923
PEPMASS=441.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tnp-351 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CCCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c-2c(N)[nH]1
INCHI=InChI=1S/C21H24N6O5/c22-17-16-13(10-24-18(16)27-21(23)26-17)3-1-2-11-4-6-12(7-5-11)19(30)25-14(20(31)32)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,31,32)(H5,22,23,24,26,27)
INCHIAUX=WLGCEMWNUHSIIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227923
SCANS=16440
103.053589	217.62088
131.048935	2680.813965
147.066803	40.776173
163.088257	57.42289
293.151886	38.617516
294.126007	62.347206
294.133148	1178.21875
312.136353	29.824642
312.146423	179.170746
312.156799	36.816044
395.182281	27.828749
423.181091	45.762707
441.185059	424.22995
441.192261	20.970285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227924
PEPMASS=364.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirolazamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)C(CCN1CCN2CCCC2C1)(c1ccccc1)c1ccccc1
INCHI=InChI=1S/C23H29N3O/c24-22(27)23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)13-15-25-16-17-26-14-7-12-21(26)18-25/h1-6,8-11,21H,7,12-18H2,(H2,24,27)
INCHIAUX=SEINJQWGYXAADT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227924
SCANS=16441
26.261137	41.776363
30.087736	76.811256
31.983807	61.831093
42.034119	191.246658
42.504063	23.822113
44.013912	215.701385
44.049088	43.159691
51.024071	200.056396
56.050289	230.810532
58.065338	59.045715
63.023415	103.345459
63.082031	69.584496
65.038208	278.892334
70.065521	418.463409
77.038162	591.734314
82.064766	25.355909
84.080833	798.585999
91.033272	20.18984
91.054291	19659.353516
91.064453	78.139008
91.948151	26.787008
92.06749	85.126137
92.206017	22.249388
96.080681	1129.720825
96.090164	19.610607
98.095749	150.505096
99.553429	23.074156
103.054016	421.295197
104.049278	6792.644531
104.055428	38.073383
104.061157	158.987427
105.032928	1384.281738
106.064819	478.482391
106.073318	48.425007
110.097237	92.051788
111.091988	408.642517
111.10421	73.739342
115.054115	5742.717773
115.062469	83.251106
116.050194	216.475693
117.05761	660.732727
117.069778	19902.613281
117.081596	125.989449
117.777649	34.590168
119.166054	27.027477
120.080437	1622.509766
124.09977	179.082642
125.107414	824.471069
126.554092	41.613426
127.123047	5306.469238
127.134079	98.688835
127.14122	73.84272
130.064377	115.922043
132.044357	7890.529297
132.081711	406.439392
133.039841	70.632736
133.054367	41.530041
133.289581	20.727257
139.123077	1634.702393
141.025665	73.969482
142.065414	191.337952
151.124557	59.029377
152.062073	62.348907
160.074142	326.684235
161.080872	119.493935
165.069656	501.201416
167.073257	140.518448
167.085068	896.186646
175.119904	71.330704
178.076996	298.049744
179.083359	47.818501
180.082275	62.876663
180.090958	288.557007
182.080093	84.17234
182.086182	135.751755
182.096466	19638.441406
182.105164	63.761566
182.112137	146.937988
183.080612	209.191544
191.085541	114.157196
193.10141	791.84259
195.116257	2172.638184
195.120163	56.979824
195.130341	23.950115
203.078842	21.838842
204.083405	122.974434
208.113113	261.823059
210.091309	7447.000977
210.106537	93.20034
210.126938	137.412567
211.330917	18.342249
220.106689	82.183434
220.115082	115.565437
223.113373	147.31694
237.826569	17.702576
237.902847	39.513275
238.000473	55.547237
238.103775	172.984161
238.123138	80680.085938
238.138016	22.797077
238.142822	1825.257446
238.570557	123.305161
238.580124	136.206558
238.711029	18.420736
238.93399	30.530548
239.00087	21.602144
239.254425	52.72081
239.296906	50.293362
239.313644	22.356377
239.418579	28.482212
239.447845	16.809048
239.66185	32.471096
239.818298	23.88187
239.905685	28.942863
240.224548	58.501621
240.310043	15.382751
264.136353	261.578888
264.142548	37.436615
347.20932	433.723083
364.239349	2361.662598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227925
PEPMASS=402.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Voreloxin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CN(c2nc3c(cc2)c(=O)c(C(=O)O)cn3-c2nccs2)CC1OC
INCHI=InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)
INCHIAUX=XZAFZXJXZHRNAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227925
SCANS=16442
83.061241	127.743759
227.059967	69.5532
269.04892	308.676666
295.061554	33.684551
332.117676	1315.599976
356.119476	57.967163
384.112152	5643.530273
402.121735	531.585999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227926
PEPMASS=368.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL28853 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(N)=Nc2ccc3CCc4c3c2ccc4)c2ccccc12
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INCHIAUX=AZZRFSWIWLKNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227926
SCANS=16443
42.034698	68.665527
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102.046631	25.208557
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170.096313	13445.254883
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184.073608	85.06028
184.721222	18.058342
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193.075668	199.541214
195.091522	4659.737305
195.103302	29.205288
195.112488	56.357147
196.098938	32.53437
197.069855	258.91745
199.086472	3527.225586
199.096664	66.181656
200.080963	88.154449
200.093201	34.16185
201.100998	42.110432
209.094131	47.189762
210.103058	500.416779
294.1073	48.717243
319.118103	55.203377
319.128815	18.876005
320.129669	263.844849
336.11322	19.199305
336.126648	1275.939941
336.135803	25.793119
336.149902	24.05373
337.138824	41.277351
350.136322	39.492943
351.149048	2890.039307
352.163574	49.195534
353.171875	31.110706
354.152374	84.527222
354.162598	34.368305
368.13147	30.606739
368.175568	14965.12793
368.19043	185.135117
368.206329	15.924129
369.207336	92.130287
369.223145	30.212545
369.612335	20.386875
369.692535	11.165226
369.936493	13.487254
370.016266	22.460274
370.416962	18.249773
370.537903	15.242102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227927
PEPMASS=467.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benfotiamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
INCHI=InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)
INCHIAUX=BTNNPSLJPBRMLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227927
SCANS=16444
42.034348	178.360001
77.039032	457.708893
81.04493	1089.952515
91.053749	245.614105
95.062538	28.62426
103.017403	88.434105
105.033264	3658.869629
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202.068619	120.523941
220.079132	876.222534
248.073456	100.735413
341.141541	210.275421
345.078003	253.661652
369.13858	313.607391
387.150665	575.953125
389.155457	114.460327
467.11673	592.760193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227928
PEPMASS=464.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SC-49992 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=NCCCCCCCC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
INCHI=InChI=1S/C22H33N5O6/c23-22(24)25-12-8-3-1-2-7-11-18(28)26-16(14-19(29)30)20(31)27-17(21(32)33)13-15-9-5-4-6-10-15/h4-6,9-10,16-17H,1-3,7-8,11-14H2,(H,26,28)(H,27,31)(H,29,30)(H,32,33)(H4,23,24,25)
INCHIAUX=PLSJXKVBQIPFJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227928
SCANS=16445
43.029373	687.538025
44.049828	804.330383
55.018337	715.351013
55.054585	2730.445557
56.049656	282.276123
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255.181992	137.877594
257.150818	581.662842
263.107269	226.908524
271.175964	142.348007
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383.20929	125.574257
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429.214447	74.043259
446.237793	165.319427
464.250183	5106.903809
464.272705	208.977722
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227929
PEPMASS=480.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(4,4-Bis(4-fluorophenyl)butyl)-4-(2-hydroxy-3-phenylaminopropyl)piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNc1ccccc1)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
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INCHIAUX=YIBOKAQCZWKXIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227929
SCANS=16446
31.976254	38.149887
42.034302	556.690918
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481.711426	19.359362
481.948395	23.298155
483.111053	30.256413
483.477051	20.660706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227930
PEPMASS=487.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
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INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227930
SCANS=16447
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345.095795	46.542137
347.034729	253.13205
350.035004	1650.067993
351.033752	164.821365
352.029327	398.477905
353.081238	74.034279
354.027222	407.088623
355.076416	45.491524
356.021271	57.44453
365.046936	54.409061
365.08432	46.046978
366.024261	132.227554
368.044983	2842.308838
370.043213	1240.300171
375.10495	34.386967
379.062683	166.079132
381.075287	432.582611
382.062073	215.986282
393.079773	47.872513
394.059296	260.473389
400.057587	31.791943
400.071442	65.360329
409.072327	1008.842651
411.067902	421.623657
413.103333	134.854416
427.122253	42.262848
428.090546	62.982693
455.114197	4341.231934
457.109467	2070.602783
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227932
PEPMASS=509.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olradipine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1c(Cl)c(Cl)ccc1
INCHI=InChI=1S/C22H28Cl2N2O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24/h5-7,18,26H,4,8-12,25H2,1-3H3
INCHIAUX=VLTBMBOHGZAWIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227932
SCANS=16449
20.218203	11.0
34.557793	11.0
34.809383	11.0
35.667114	11.0
67.151222	11.0
88.075577	105.0
128.067352	98.0
131.126511	11.0
147.186829	11.0
263.934875	11.0
266.190186	119.0
285.718475	11.0
298.124573	151.0
341.168762	238.0
363.145111	67.0
363.156097	312.0
404.041321	31.0
481.051056	11.0
508.989685	13.0
509.098389	182.0
509.121094	3578.625
509.147491	123.204544
510.198669	86.0
510.908447	29.0
511.117554	1646.456055
511.345184	23.0
511.505035	47.0
511.522797	13.0
513.812988	15.0
600.365845	11.0
613.428101	11.0
789.802063	11.0
795.65686	11.0
881.56311	49.0
972.224915	12.0
1066.86145	20.0
1087.977417	11.0
1209.364624	11.0
1230.296875	11.0
1239.104858	11.0
1271.960815	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227933
PEPMASS=366.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227933
SCANS=16450
46.507484	70.250847
58.301167	19.624281
60.117725	11.984619
65.03904	1135.137817
91.040527	138.568817
91.05426	44498.8125
91.061234	44.517509
91.066788	265.103302
91.37075	31.12393
91.585556	23.350494
91.74633	54.348228
91.978149	29.252939
92.381622	42.48576
118.043449	29.058466
144.045151	96.639679
145.052063	12750.609375
145.061279	90.332184
145.833267	15.689001
158.061234	129.833786
159.066925	787.398376
172.075912	193.089966
173.047028	2116.844971
186.055389	149.070343
187.053131	61.562183
187.062485	267.311615
187.099747	115.996979
198.093155	75.388306
200.033951	939.262146
201.041946	12779.610352
202.058319	12.120153
214.050476	1019.168213
214.087738	96.730125
215.095535	385.03476
219.053986	378.536774
226.0867	305.594299
228.065323	634.169495
233.06636	450.901978
233.075409	109.277771
242.081741	3376.561523
260.092438	144.40448
306.140839	81.715813
306.150238	84.863167
334.129211	237.718872
334.143951	29867.605469
334.155762	59.763748
334.53714	17.613352
334.686554	15.689001
335.007538	62.628967
335.368744	45.142147
336.248993	16.537294
352.141632	191.874023
352.155365	2004.076538
368.173889	124.058212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227934
PEPMASS=388.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NEQUINATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1cc2c(cc1OCc1ccccc1)[nH]cc(C(=O)OC)c2=O
INCHI=InChI=1S/C22H23NO4/c1-3-4-10-16-11-17-19(23-13-18(21(17)24)22(25)26-2)12-20(16)27-14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,24)
INCHIAUX=NNOPDLNHPOLRRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227934
SCANS=16451
255.050308	992.47345
268.058929	222.773392
282.072754	99.988739
286.005249	25.097427
388.153625	148.918304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227935
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227935
SCANS=16452
39.022827	159.38446
39.026852	37.798859
41.03891	583.958496
44.049606	106.58548
45.033394	454.423126
56.049519	262.557373
58.065472	1069.232422
69.069542	1106.671387
70.065277	110.401886
72.080902	822.045715
74.059952	79.090446
84.080826	156.947495
90.091133	663.063354
98.097252	384.399597
102.091278	3755.553223
102.828133	24.035437
114.127762	88.73111
117.059387	106.918236
144.069092	195.94371
155.061203	75.994713
156.065231	157.143341
158.153809	2446.300049
159.147964	28.022747
162.009781	121.421288
164.024689	202.456772
164.031067	109.317627
166.035904	33.137856
178.027649	135.981567
179.036774	2243.192383
191.036987	1400.928223
203.039322	51.593304
206.056274	55.863384
246.790421	36.655682
247.058258	46.440441
247.099548	11013.732422
247.117279	99.841835
247.123749	50.131744
247.331253	17.196711
336.184784	582.98877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227936
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227936
SCANS=16453
39.024292	174.116928
41.039406	243.355286
44.049335	248.477554
45.033886	381.999573
56.050114	121.899956
58.065887	883.031799
69.070175	823.032104
69.080688	58.922192
72.080521	787.322327
74.059509	221.572662
84.080536	204.178268
86.095772	223.494858
90.09166	1022.861694
98.096146	668.77594
102.0914	4390.261719
102.100708	197.000412
102.10598	101.911072
114.127922	250.91684
116.049011	96.583366
144.066498	245.794159
156.068527	247.067108
158.153824	3889.415771
164.027237	458.356537
179.036789	3096.087402
191.036987	1224.180664
205.051941	218.972
247.099976	11124.923828
248.202621	47.094276
249.117767	88.077812
336.186249	405.366821
338.180725	137.494858
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227937
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227937
SCANS=16454
39.023182	281.686127
40.890972	79.120323
41.039303	520.104614
44.049465	238.799469
45.033749	409.764587
56.049767	174.130783
58.065571	1078.062744
67.055031	166.14473
69.070351	1681.453003
70.065117	141.610733
72.080437	665.119934
74.060074	606.074463
90.090546	308.148224
98.097176	281.174347
100.075073	87.026154
102.091431	4350.362793
112.113487	81.37532
116.105682	174.00174
144.069611	171.445068
155.05867	99.532257
156.069443	317.567261
158.154266	3805.436035
164.026901	512.427246
179.036484	3457.117676
181.0354	147.612473
191.036545	1365.383423
205.052612	420.511932
247.099731	10724.886719
247.116196	85.49041
249.111862	125.549698
336.18399	457.886658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227938
PEPMASS=514.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-5461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1
INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227938
SCANS=16455
56.051678	60.720177
58.06546	119.533791
70.064819	146.008575
72.081139	196.738129
80.049294	116.726212
84.080406	70.961716
107.062698	108.850403
321.052917	89.665985
365.14267	663.595215
390.137207	418.681885
391.122559	14655.021484
391.153961	28.543108
391.157501	23.348585
392.345978	25.211349
392.691101	26.675365
393.140656	65.010872
393.483551	15.514712
393.535858	31.404182
409.131927	192.182098
496.18457	108.329758
496.194214	59.754639
514.201111	127.791901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227939
PEPMASS=316.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigotine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227939
SCANS=16456
39.023243	87.008804
41.038967	354.230042
43.017818	69.048599
43.055172	221.410553
44.049938	282.904572
44.979408	324.942352
53.039268	253.889175
55.018299	709.84906
65.038391	222.430328
67.054466	1444.868286
69.033699	173.944061
72.080757	4845.716309
72.090782	90.439003
73.07724	51.880718
77.038635	2587.437256
78.046669	398.541199
79.053993	1333.196167
85.009941	100.918526
90.965988	43.718578
91.054001	18405.779297
91.061676	103.833115
91.065491	118.305588
91.331291	11.82609
91.715942	20.549919
92.07589	59.748981
93.070312	492.016418
95.048943	190.6828
99.025856	162.837936
103.054665	472.864868
103.84034	10.151591
104.060959	569.80426
104.075089	28.766962
105.034004	80.543594
106.978401	16.915117
107.033569	17.799654
107.048843	18543.480469
107.060081	244.016937
107.588875	11.494458
107.702942	19.337715
107.981407	15.49277
109.010078	66.052368
111.016548	72.605453
111.026016	12503.80957
111.034256	105.708862
111.039841	107.195068
115.053284	236.428391
117.070084	1740.029053
119.049263	611.013916
119.085419	11969.313477
119.092545	172.89447
119.099892	48.644363
121.065079	51.829281
127.054123	711.776245
128.06189	1578.840332
128.075363	48.401657
129.069748	1731.350098
131.048721	971.547058
131.056763	51.738674
132.056793	9395.491211
132.063644	47.833839
132.071701	95.375587
145.064285	1036.300049
147.035736	28.391783
147.069107	61.888229
147.08049	51709.925781
147.0905	71.810242
147.095627	224.411301
147.110016	80.096001
147.433731	21.863262
147.443466	35.793999
147.664536	11.294341
147.718445	21.923031
147.734619	16.557423
147.84346	28.420345
148.011795	12.409857
148.094681	106.632492
148.243881	14.196145
148.474792	13.507725
148.987656	33.375183
149.304321	22.276714
150.589157	10.057523
155.059235	132.45285
156.063202	67.989662
157.075409	176.805923
168.082672	93.989731
170.100189	2042.567261
182.100388	98.814247
218.154266	1733.153198
218.177567	12.807924
316.163147	197.900894
316.172607	2453.444824
317.209991	35.653194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227940
PEPMASS=458.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227940
SCANS=16457
22.877741	78.021736
35.324455	80.924294
36.001637	103.163849
37.362137	28.802294
39.023006	883.174805
40.077385	45.367001
41.039059	1901.806152
41.043228	122.373543
42.03355	84.056053
43.042274	438.152252
44.049839	2877.122803
53.037525	174.257889
55.05455	4025.697754
55.060913	126.760735
56.049549	5455.150391
58.065186	3068.942139
69.069962	8723.757812
70.064957	2214.087891
82.064644	451.161957
83.072739	104.384399
83.085281	259.99762
84.081001	35331.203125
84.091843	410.179993
84.724297	10.572664
84.942215	29.772097
85.0774	243.903259
85.095894	106.478409
85.102036	57.283325
85.176109	28.188482
86.096512	1392.015991
91.055054	159.777771
96.079926	91.792465
97.088661	489.916779
98.096336	3794.809814
107.049431	937.565674
110.096947	994.898682
111.988457	43.635963
112.045685	24.387358
112.053284	76.262993
112.07122	114.402641
112.09742	52.928864
112.102463	232.804077
112.112144	97479.335938
112.124878	1190.409058
112.258064	12.141151
112.266823	11.101609
112.42511	135.01004
112.707031	25.867258
112.737305	54.954296
112.783745	20.223246
112.79287	18.483458
112.799141	26.479485
112.824371	15.2421
112.861794	13.485209
112.882767	30.9009
113.02758	35.334137
113.12381	26.632225
113.13649	53.210907
113.701378	17.775223
114.049561	21.60474
121.028847	125.173393
123.04512	294.939606
132.053268	24.57066
133.064484	315.191956
134.070389	42.861965
135.046188	186.973724
137.058395	137.285828
147.079681	53.436859
161.058456	39.429127
165.071472	30.167021
165.08786	10.378348
181.066605	36.530239
206.156357	55.718159
207.080429	78.81913
216.091476	64.879761
218.069656	51.294796
223.075851	67.672356
225.091858	64.938774
235.072952	231.322861
236.080536	91.999825
237.055573	40.411449
237.092133	67.921936
248.0858	52.092201
251.072937	48.856079
253.086121	4046.638916
263.108673	179.792282
264.114441	149.778015
279.101593	284.806152
280.10202	127.418076
330.125732	40.597164
331.096405	518.184326
331.132935	82.39196
345.112091	207.65448
346.123138	37.309513
358.114197	70.996231
373.148041	219.448044
374.146637	104.94146
430.235931	133.285629
443.213226	30.669239
458.232758	26655.904297
458.258118	102.484505
458.857483	14.999891
459.115112	16.28548
459.192505	54.412086
459.568817	16.63002
459.582275	27.668711
459.860718	27.757973
460.222626	16.257843
460.732117	23.360857
461.565277	46.7612
1230.150391	79.921844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227941
PEPMASS=449.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=956958-53-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1
INCHI=InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
INCHIAUX=MQMKRQLTIWPEDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227941
SCANS=16458
65.040367	194.492081
91.0541	4535.442383
91.063789	88.418304
92.052727	253.744141
109.06411	207.988495
119.059654	542.590759
133.063416	525.571106
144.055756	750.754639
155.016434	373.890747
184.071335	154.175842
277.040497	195.635849
278.048798	210.787735
292.049408	211.381882
293.059937	36821.894531
294.088074	173.172913
294.266388	28.24868
294.555542	37.454716
295.057678	930.81897
296.671814	29.388113
449.084595	665.231628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227942
PEPMASS=358.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=551936-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)
INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227942
SCANS=16459
41.039562	190.284805
42.035492	97.830284
44.049858	4339.493164
44.057686	112.241234
55.054428	7633.044434
56.049297	480.046509
67.054192	1310.127563
69.070541	103.839722
76.039307	1501.42981
76.045387	51.05241
81.070076	146.207016
83.085793	15325.311523
83.094421	207.083511
84.044342	12974.62793
84.053421	123.868187
85.02961	245.635834
96.044373	168.516968
97.100525	251.012955
102.055054	2781.634521
109.101456	2586.668945
114.055519	74.555748
126.127861	34048.914062
126.142075	70.127243
127.096054	30.5058
137.098007	100.743828
141.065964	400.063354
159.074738	78.880249
169.065155	95.190681
187.071594	5788.849609
192.138382	260.632385
205.082047	275.817505
210.14856	191.317871
255.171173	1338.661865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227943
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=riboflavin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227943
SCANS=16460
45.033829	301.876892
57.033562	436.541748
61.02808	245.75856
69.033775	627.080933
71.013245	160.591599
71.049568	234.538147
172.086823	725.534546
198.065323	704.082947
226.061874	98.118317
243.087234	4371.852051
377.14682	864.764709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227945
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isoquercetin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227945
SCANS=16462
39.023438	295.035828
41.038898	308.519745
43.017784	1623.438721
43.027641	48.052353
43.055096	157.013992
45.033699	390.699249
53.038765	1103.227417
55.018444	926.789612
57.033802	1456.598633
59.049389	391.950745
61.028355	2560.866211
68.996979	527.520752
69.033638	5504.384766
71.013245	235.946304
71.048874	814.802063
73.028526	614.153748
79.018875	152.435379
81.033569	2785.08667
83.013031	441.44928
85.02845	13288.5
86.841095	20.810999
87.044762	656.98175
91.03862	624.457275
93.032486	247.644272
95.048515	251.923981
97.02861	5146.938477
99.044174	887.892578
109.028351	1812.412476
111.00798	800.574829
115.040665	98.225273
115.051514	43.035801
121.028275	499.72226
123.044312	416.851562
127.039154	1913.520996
128.058334	134.564621
135.046906	59.848064
137.023438	1724.789307
137.039291	44.8367
139.040482	24.083557
145.028427	172.271637
145.049576	706.808716
147.044662	92.757446
149.02356	367.643066
153.0177	2531.045898
153.032028	72.684326
161.060822	189.201462
163.040359	211.580353
165.018112	1282.200317
165.027023	61.52874
173.059875	134.795853
177.055374	104.096344
187.038849	162.448898
201.052689	305.543793
202.059204	63.622993
229.049362	453.11853
247.060776	193.622162
257.045685	540.851379
274.049072	145.930756
302.963226	64.628769
302.991913	39.998657
303.00946	103.495705
303.029968	143.620316
303.050385	66463.804688
303.071503	1291.435059
303.556946	74.342438
303.941925	18.227011
304.040497	128.508377
304.257111	33.110542
304.486176	30.153383
345.057922	62.446148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227946
PEPMASS=487.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isoquercetin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)cc2)oc2cc(O)cc(O)c12
INCHI=InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
INCHIAUX=OVSQVDMCBVZWGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227946
SCANS=16463
185.041855	455.865051
325.02951	1572.674683
343.050446	46.577656
487.08548	1816.015869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227947
PEPMASS=298.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipofezine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3
INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227947
SCANS=16464
58.065075	39.66338
72.080009	42.16819
84.080551	57.160355
108.067238	89.540436
123.081146	23.239794
155.062408	42.667004
158.049728	65.823708
226.083923	200.513763
241.101334	23.353195
241.109085	521.563538
267.124207	137.095184
298.165955	183.214066
298.171448	70.537239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227948
PEPMASS=569.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227948
SCANS=16465
56.049725	184.405014
58.06509	215.543518
58.070515	38.336712
68.049561	3156.90918
68.058754	40.663025
70.065086	1725.738037
77.039017	72.880157
79.054337	44.740192
80.049561	121.232857
81.070076	49.391132
82.065392	310.580261
83.059952	364.556793
84.08075	82.319183
87.091423	695.726929
93.057709	83.875504
96.08049	975.354248
96.090347	76.144173
97.076553	134.419388
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106.064972	39.141972
108.080795	5058.638184
108.091858	53.13871
113.105804	41.046932
117.045143	45.307491
117.057228	31.939541
118.064255	53.88398
122.095757	33.711151
123.092026	58.74115
124.998619	47.081791
125.081635	39.558117
125.107162	17264.001953
125.119438	146.708267
125.12645	31.579174
126.102982	99.11367
127.111473	29.817703
130.065353	29.780836
131.064529	31.493149
131.072525	92.226219
134.096085	94.80439
137.069427	51.294575
137.106674	103.174263
139.12117	51.44585
143.076324	31.875349
144.06955	33.535019
145.026215	61.685978
151.12204	161.740692
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171.08905	57.300491
171.09346	70.38575
172.087585	52.650822
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184.086411	1007.002747
195.079803	1685.52771
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195.11113	35.092117
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198.102631	12529.910156
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210.102524	24662.224609
210.116684	135.20224
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230.04187	246.610153
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236.117996	14497.829102
236.133118	74.470268
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238.133804	884.230164
252.13707	28.450239
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254.118378	29.346561
254.128601	3930.36792
254.141586	35.161087
255.164413	61.687973
256.128479	31.374258
294.178955	27.372826
305.171143	69.98745
305.17807	237.117523
316.129761	121.396523
317.128998	64.490486
322.203094	1683.266479
322.219849	56.481411
336.130646	128.121704
340.211945	44.130611
354.130737	209.487549
354.142609	12996.276367
354.165314	56.175522
355.13446	29.331299
355.159912	146.077133
380.156921	52.433617
523.205811	112.663605
524.207336	33.12574
533.227539	116.535858
534.234619	53.862022
551.215393	400.294586
551.237488	12832.521484
551.266724	54.537205
551.273376	34.021336
552.268311	75.635735
552.284729	27.223719
552.345337	29.704319
553.228699	120.431396
554.243896	43.984917
569.252258	168.230316
570.246643	114.206322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227949
PEPMASS=465.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1
INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3
INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227949
SCANS=16466
40.925945	54.0
43.017921	714.0
44.049103	344.0
53.980671	86.0
54.033768	109.0
54.982277	119.0
55.355579	56.0
56.049519	109.0
68.049683	60.0
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415.808716	107.0
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434.088654	1153.767334
448.106293	549.0
465.174957	88.0
477.834045	104.0
937.104309	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227950
PEPMASS=466.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
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INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227950
SCANS=16467
41.038807	78.988564
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232.115143	96.489449
234.128937	15113.328125
234.148422	31.341637
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236.238922	19.857344
250.128082	78.192383
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266.153503	516.271179
283.182892	1219.427979
283.192993	59.143528
434.165924	333.117249
436.161316	223.691269
466.189087	1314.127686
466.211823	71.911247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227951
PEPMASS=531.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
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INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227951
SCANS=16468
43.017311	133.216507
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255.008698	783.185364
255.021072	69.954704
257.004333	284.605835
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282.031677	287.26059
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363.084808	58.809147
378.06485	65.305695
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446.106598	167.347366
463.117096	224.88974
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491.142487	1279.160889
531.074341	35.952015
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533.182556	119.004959
533.966248	30.245029
534.160217	73.060204
534.449341	36.244381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227952
PEPMASS=553.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227952
SCANS=16469
553.131409	34.32806
553.137268	335.567902
555.12561	65.786064
555.138794	168.225632
556.151123	13.57701
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227953
PEPMASS=580.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefpodoxime proxetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
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INCHIAUX=LTINZAODLRIQIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227953
SCANS=16470
147.992126	130.335815
347.039215	153.306
418.026947	94.474716
450.051544	277.930817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227954
PEPMASS=558.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cefpodoxime proxetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
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INCHIAUX=LTINZAODLRIQIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227954
SCANS=16471
43.058136	107.999908
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368.043793	47.207848
382.06308	429.260834
410.058655	463.019806
410.096405	52.132549
428.071381	102.778709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227955
PEPMASS=562.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MI-773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1
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INCHIAUX=IDKAKZRYYDCJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227955
SCANS=16472
41.039257	147.262756
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365.044067	1315.15625
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403.122009	72.521278
404.113556	117.877174
419.109253	7468.73877
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421.078705	60.029224
421.106262	5186.856445
421.124176	150.82811
429.093323	89.237038
431.09079	131.576279
463.100891	51.449718
464.128418	108.404106
488.125519	90.224724
488.129547	393.363525
490.118011	54.37162
490.128906	243.931427
506.141205	834.326904
506.144897	80.712196
508.138672	331.019379
508.144379	274.398041
544.17041	91.503853
544.192993	2399.991211
546.188538	1769.259155
548.18512	112.427208
562.202698	6547.661133
562.224304	121.772072
564.201172	4874.991211
565.187317	53.203125
566.191895	205.372498
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227956
PEPMASS=383.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Cbz-val-phe-al [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
INCHI=InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
INCHIAUX=NGBKFLTYGSREKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227956
SCANS=16473
65.039803	59.984863
72.081345	119.597519
91.038834	98.80748
91.054092	6599.313477
91.061806	141.853653
120.081436	146.8405
162.128601	189.279404
304.174164	70.429306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227957
PEPMASS=298.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipofezine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3
INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227957
SCANS=16474
41.026024	56.551308
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66.03363	52.668591
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296.147888	43.847961
296.152435	139.316177
298.166565	6491.958008
298.182983	65.007523
299.160004	86.44458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227958
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=riboflavin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227958
SCANS=16475
41.039738	88.929054
57.03429	120.207527
61.028114	97.344093
69.033371	260.287262
81.034615	123.925156
170.072449	42.051163
172.086441	533.092468
198.064987	136.607269
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200.080139	123.672859
243.087753	1897.305908
359.134491	116.5839
377.143311	146.523544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227959
PEPMASS=514.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-5461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1
INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227959
SCANS=16476
80.049858	65.413124
365.141846	68.811768
390.144318	33.080849
391.10556	15.192689
391.123047	4426.208008
392.121155	142.956039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227960
PEPMASS=316.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigotine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227960
SCANS=16477
39.02319	101.951263
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168.084595	83.946335
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218.153915	814.434021
218.202927	29.759918
316.171356	1465.294922
316.180695	83.143272
316.197174	51.680923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227961
PEPMASS=458.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227961
SCANS=16478
36.968891	20.500666
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41.039116	667.634644
42.033833	157.865723
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70.065155	1516.51001
82.065369	180.887726
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237.092499	61.543171
239.070694	74.371101
253.085449	2682.283447
253.097198	34.001999
253.109818	25.209171
263.098938	42.432999
263.105652	221.924606
265.076019	30.229237
279.102325	113.563263
280.1026	53.112068
317.120026	59.912296
327.101868	44.541435
331.093506	192.870972
331.101776	49.617054
331.112701	26.160376
332.099274	35.257702
340.107788	24.867552
345.113525	117.48143
346.116699	138.401443
358.11911	71.311768
359.121155	51.239487
373.142731	468.38681
430.242859	49.642769
431.235107	20.909998
431.243866	38.9123
457.526062	10.953467
458.198212	18.635456
458.213959	256.581116
458.232422	12763.371094
458.260986	69.719711
458.299072	11.785714
459.256561	44.459042
459.266357	21.943419
460.2052	20.266468
460.226074	104.154411
460.87677	12.200222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227962
PEPMASS=449.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=956958-53-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1
INCHI=InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
INCHIAUX=MQMKRQLTIWPEDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227962
SCANS=16479
91.054077	1653.965454
91.061424	99.107796
109.064392	97.5373
119.061195	74.495865
133.065201	101.490181
144.055435	197.61525
155.017242	140.270035
278.050812	49.554718
293.060638	9947.537109
293.080139	64.150124
295.063416	107.955322
368.095215	55.782093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227963
PEPMASS=358.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=551936-17-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC1CCCCC1)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)O
INCHI=InChI=1S/C16H27N3O6/c17-11(8-10-4-2-1-3-5-10)15(24)19-12(6-7-13(20)21)16(25)18-9-14(22)23/h10-12H,1-9,17H2,(H,18,25)(H,19,24)(H,20,21)(H,22,23)
INCHIAUX=CNDMSQXUUIBFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227963
SCANS=16480
39.020542	98.859436
39.023808	133.88353
41.038345	105.599731
44.049473	2301.487793
55.054523	5859.067383
56.049797	450.040436
67.054565	674.737
76.03968	1336.976074
81.072746	95.089966
83.085419	10221.103516
84.044456	8926.904297
84.055252	84.765526
84.634949	49.687263
85.028282	146.34198
96.043304	83.011986
97.101593	576.430481
102.05513	1436.041626
102.752205	11.944642
109.100945	1269.325317
114.054298	82.306686
126.127602	22888.466797
126.135712	144.83313
126.209061	22.844872
130.050262	63.271427
139.051071	97.425957
141.064697	282.70343
159.078262	232.246597
169.061905	138.3647
187.070755	3282.307373
192.137482	192.037216
205.080948	214.514114
210.149628	290.834229
255.168091	585.384827
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227965
PEPMASS=569.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227965
SCANS=16482
56.049309	65.864929
58.065292	213.785202
68.049599	1821.640747
70.065285	867.89447
80.048569	61.440842
81.04361	37.785065
82.065582	202.837234
83.06028	91.226852
84.082542	70.503342
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93.057266	60.93816
96.080902	518.266174
96.085953	82.883835
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108.067055	42.276188
108.080681	2417.558838
117.057991	36.271324
118.053154	56.136814
118.065132	56.54734
125.107384	8592.338867
125.121483	113.221573
126.102676	45.605335
130.06398	51.462193
134.097855	47.703304
137.107346	69.207985
143.058716	27.56262
151.121582	57.539646
156.055161	29.354748
158.07132	96.384537
165.100769	146.306854
171.078094	233.169983
171.094574	37.351349
173.015137	44.655735
173.020966	883.682922
184.086823	530.327393
184.096527	35.640896
195.079163	939.334839
196.074966	41.417648
196.184906	12.606364
198.102417	6035.20166
198.114853	112.071571
198.125336	61.549583
198.820557	10.278827
199.099792	94.933891
199.112869	53.216026
202.047272	85.037781
208.086685	3732.660645
208.099197	31.382288
209.079178	13.178407
210.102661	12117.555664
210.125793	37.827656
210.140259	23.485582
210.167191	19.828003
212.049881	12.481403
221.094833	175.658356
230.041077	42.511982
234.097626	48.226765
234.105179	124.156624
236.118469	7472.107422
236.133865	50.088593
236.351517	10.021294
238.134369	373.230164
239.14064	34.859482
253.146423	87.382019
254.128555	1977.129883
254.138565	48.125328
255.160156	38.698689
277.144623	58.034698
305.176788	117.43589
316.125824	51.369637
322.18811	83.128609
322.20285	850.418579
336.134003	93.161049
354.1427	5888.850098
354.158875	26.769278
354.164185	71.213799
356.143341	58.668629
356.154633	37.573017
523.208435	72.371735
533.229126	23.984474
551.23761	5520.845703
552.077942	12.841113
552.19397	40.639355
552.262573	141.954926
553.239929	108.256302
569.247498	71.562805
570.259094	49.79509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227966
PEPMASS=487.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1
INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3
INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227966
SCANS=16483
314.074127	180.283554
487.1185	379.736023
487.135925	60.721706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227967
PEPMASS=465.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1
INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3
INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227967
SCANS=16484
43.014	42.899326
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293.08197	152.597321
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304.054016	27.514643
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416.082825	6526.721191
433.109161	753.613892
433.127838	35.418682
434.093964	2050.047607
448.109985	368.468201
465.141693	50.872204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227968
PEPMASS=466.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
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INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227968
SCANS=16485
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283.181854	609.481323
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436.160614	118.403061
436.169342	24.521887
466.191223	767.39386
468.167938	42.234077
468.185699	225.15538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227969
PEPMASS=531.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
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INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227969
SCANS=16486
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158.974304	504.768555
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163.03009	138.588715
167.024673	65.558716
167.081589	794.889954
169.969589	350.184814
174.090958	542.570068
174.951248	46.470879
177.10231	1376.631348
178.08403	67.32518
184.992432	80.733253
185.962891	315.709473
187.956635	49.77039
192.100723	161.285751
203.034805	157.100082
209.035248	68.143646
216.103683	209.634384
217.131241	749.129395
219.11293	939.194214
234.112671	80.474998
234.135818	69.849953
235.144196	381.960449
238.006561	212.155243
240.004501	35.907997
244.005112	663.760315
244.022995	31.750727
246.001663	236.37207
255.008865	967.423157
257.003571	191.754379
259.147522	339.57666
267.007782	222.602844
277.155212	36.6539
284.031891	218.52388
311.035675	11.948602
378.067566	46.265602
420.075928	217.435471
421.10968	66.495041
422.10553	56.48999
446.097961	53.624229
463.118683	117.590096
489.146484	1879.410889
513.145874	68.71463
531.156616	14289.607422
532.353088	16.657688
533.154297	6517.868652
533.17334	72.641556
537.164124	12.694462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227970
PEPMASS=553.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227970
SCANS=16487
553.116882	19.279696
553.139221	834.331787
555.131958	203.399216
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227971
PEPMASS=562.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MI-773 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2c(F)c(Cl)ccc2)C12C(=O)Nc1c2ccc(Cl)c1
INCHI=InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)14-22-29(19-12-7-15(30)13-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-16-8-10-17(36)11-9-16/h4-7,12-13,16-17,22-23,25,35-36H,8-11,14H2,1-3H3,(H,33,37)(H,34,38)
INCHIAUX=IDKAKZRYYDCJDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227971
SCANS=16488
41.038837	90.595894
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44.049667	718.309265
53.038239	32.504917
54.034012	28.285553
55.054661	155.044067
56.049538	406.740662
57.069965	1198.049683
58.065395	177.160095
67.05555	41.69632
69.04541	170.809143
71.059914	38.11882
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73.040031	399.233063
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81.069786	2521.208252
82.043175	31.564062
83.060944	53.761444
83.085632	130.915588
84.044395	690.031006
84.051125	29.930273
84.080467	146.825623
85.099983	96.747902
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94.066803	87.639694
95.072044	167.190598
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96.080566	182.600189
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100.112335	580.683044
101.070862	271.206665
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112.112495	527.467773
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114.127319	871.699646
116.107018	2759.927979
123.080032	66.939781
135.047562	59.132427
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142.129425	28.097347
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162.072769	66.931015
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166.005356	1467.758301
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168.002945	284.001953
168.020767	31.843697
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171.113052	147.217102
173.023468	62.050797
182.013947	78.79496
182.019226	27.424629
183.000931	40.20282
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186.031311	29.915804
192.019928	42.851486
196.033005	72.297516
197.03772	164.703629
197.131104	55.495857
198.047485	385.633972
198.185043	1528.858398
199.143906	286.177734
199.194519	52.724705
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231.077332	30.384727
237.195053	229.480469
238.047272	27.38826
238.078857	401.843872
238.179108	254.876114
240.074722	124.430168
248.080826	88.01725
250.081512	48.844391
253.101364	1079.667847
253.188751	216.924347
254.128052	37.830677
255.099579	192.697968
255.206329	2180.821777
256.202209	83.137054
292.007996	50.791313
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297.096375	26.317717
298.093994	119.617432
298.100616	241.262665
308.003235	64.98996
310.001648	87.866592
318.022736	33.528679
320.004028	2370.563232
321.000092	32.016373
321.017944	30.240255
322.001099	1067.341187
322.998779	103.174248
332.021515	35.249393
334.012177	29.425892
337.031403	325.728394
339.0271	193.580154
339.033142	87.503067
345.033325	35.850967
347.999603	55.718689
349.034668	31.669472
363.046082	985.846191
364.057953	27.771641
365.043671	601.989929
401.100159	138.134354
403.094238	83.927277
403.111725	155.360748
408.074005	28.220373
419.108551	4447.624023
419.131866	28.156017
421.105743	3019.736328
421.131866	54.950714
423.087036	35.002434
423.10321	34.559837
423.125366	40.290718
429.089691	82.19136
431.091797	61.975067
448.112335	44.614361
464.121216	27.704655
488.128906	270.803131
490.130188	131.86673
490.146118	30.603638
506.139954	427.39621
506.14743	26.345682
508.137787	227.302002
544.192505	1284.587891
545.228027	30.845572
546.205566	58.801319
562.203491	3038.105957
562.229919	50.605499
562.300903	36.316357
563.185669	54.469788
564.200317	2363.591553
564.228821	26.666866
565.180298	73.419037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227972
PEPMASS=383.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Cbz-val-phe-al [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1
INCHI=InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
INCHIAUX=NGBKFLTYGSREKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227972
SCANS=16489
55.054512	21.088182
65.038948	45.845581
72.080719	72.136375
91.05426	2986.640625
91.061485	49.58548
91.066734	20.815413
120.080536	57.322166
162.127518	52.780659
181.099808	13.368822
240.138718	33.682678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227973
PEPMASS=298.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pipofezine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
INCHI=InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3
INCHIAUX=SDYYIRPAZHJOLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227973
SCANS=16490
42.034119	847.616089
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56.048847	317.612
58.065414	1011.601929
67.029732	69.121094
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103.041985	221.23735
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241.108185	20751.701172
241.124542	118.181656
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252.100189	2745.263672
252.118958	31.443506
267.124115	6220.001953
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268.137207	73.152504
296.150848	406.299988
298.166138	7487.010254
299.155304	53.89127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227974
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=riboflavin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1C)n(CC(O)C(O)C(O)CO)c1nc(=O)[nH]c(=O)c-1n2
INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)
INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227974
SCANS=16491
43.01799	158.293228
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53.039978	212.452209
55.90937	10.149242
57.033062	92.05246
59.050102	55.529575
69.033295	148.831192
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198.172287	20.925531
200.078293	97.154495
243.087616	1946.494385
339.43866	10.149242
578.72168	10.149242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227975
PEPMASS=514.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CX-5461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnc(CNC(=O)c2c3sc4ccccc4n3c3c(ccc(N4CCCN(C)CC4)n3)c2=O)cn1
INCHI=InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36)
INCHIAUX=XGPBJCHFROADCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227975
SCANS=16492
72.081642	41.227703
84.080536	65.152473
96.080284	39.477688
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107.058861	31.488886
365.14444	45.629875
390.13501	39.893841
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393.121368	64.282242
409.124603	15.400901
496.189362	10.151913
514.206909	24.697578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227976
PEPMASS=316.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rotigotine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCN(CCc1cccs1)C1CCc2c(cccc2O)C1
INCHI=InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
INCHIAUX=KFQYTPMOWPVWEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227976
SCANS=16493
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147.103149	21.968044
147.237793	35.211891
147.440079	12.074306
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148.107193	16.103394
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148.355331	10.332524
151.805161	22.078417
155.059143	53.648666
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168.084564	61.878971
170.100174	1165.156982
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174.089462	47.379639
183.101089	15.041397
218.153931	705.416992
219.15033	32.191555
316.17392	1223.31958
317.166077	36.351265
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227977
PEPMASS=458.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227977
SCANS=16494
23.176991	25.796682
37.009026	49.226883
39.023403	225.815582
41.038857	1322.692017
43.042164	240.175034
44.049797	942.666687
45.041595	36.514286
45.85318	29.136356
53.037884	30.262091
55.054295	1814.35022
56.04961	4004.710693
58.065197	1921.212891
67.054169	289.600647
69.069672	4378.229492
69.076256	166.397217
70.065079	1414.907227
82.065147	135.002884
83.073326	72.927254
83.085518	177.261398
84.080536	19318.375
84.091927	209.683716
84.596115	11.479221
85.053291	71.874931
85.094521	133.013458
85.101227	42.687428
85.137856	29.668201
85.815819	14.502591
86.096191	677.058228
96.37365	56.611168
97.088722	374.836334
98.095856	2336.902344
98.774117	14.057986
107.047791	330.150391
110.095238	554.499023
112.103493	182.717163
112.112175	48758.023438
112.123291	490.868225
112.666031	23.035872
112.716049	16.867815
112.778137	16.287544
112.99855	27.116413
113.041878	33.414032
113.128197	16.906528
114.683296	15.951782
119.045921	28.133339
121.028862	40.883942
121.062874	64.596039
123.043854	292.533752
133.065521	251.330063
134.278442	22.809992
135.042374	119.338028
137.059448	76.393219
144.05719	70.043472
195.082199	27.131119
206.154358	113.877937
215.069336	127.705505
225.090851	117.836449
235.077118	65.806778
236.082504	32.648926
239.069656	46.980766
248.078995	82.825569
251.107132	82.915482
253.085754	2642.335449
254.092834	17.574316
263.107025	230.765396
331.09021	64.263397
331.097687	469.436462
345.11319	209.306549
346.125122	29.256533
358.118073	112.249397
373.144684	431.949127
374.152161	45.04705
431.242249	65.443588
458.232941	17787.384766
458.257538	45.64122
458.296631	52.032639
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227978
PEPMASS=449.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=956958-53-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc3nsnc3cc2)cc1
INCHI=InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
INCHIAUX=MQMKRQLTIWPEDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227978
SCANS=16495
55.054466	102.345894
91.053963	948.055969
109.063751	130.043381
133.062698	83.52169
144.05545	220.780823
155.016464	152.573395
279.04599	114.81279
293.060577	11158.508789
294.287872	21.757992
295.057159	407.858978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227979
PEPMASS=569.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1341224-83-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ncc(-c4ncccn4)cc3)CC2)C1)c1cc(C(F)(F)F)ccc1
INCHI=InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)
INCHIAUX=ZNSVOHSYDRPBGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227979
SCANS=16496
22.43693	11.0
40.531204	11.0
49.035046	11.0
49.604191	11.0
53.404327	11.0
58.065323	82.0
58.997753	11.0
63.3106	11.0
67.54303	11.0
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68.050117	550.0
70.065002	453.0
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80.049797	106.0
82.066185	190.0
82.870605	12.0
84.078842	81.0
90.543892	11.0
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96.081276	824.0
100.095467	102.0
103.194191	11.0
108.052452	38.0
108.081528	1203.858154
113.107628	131.0
116.044563	87.0
118.065544	198.0
123.632774	11.0
125.107628	4120.425293
125.772499	30.0
125.927544	57.0
126.015686	36.0
126.103859	104.0
126.13031	145.0
127.210358	40.0
131.060028	114.0
142.806931	11.0
143.073563	125.0
170.072845	145.0
171.077972	336.0
173.02182	464.0
175.945847	24.0
183.781097	11.0
184.089966	104.0
185.020248	11.0
186.053543	11.0
192.09819	99.0
195.074478	78.0
195.08107	218.0
198.102753	2651.595459
208.086105	1195.0
208.100281	110.0
208.106918	107.0
209.061935	35.0
210.089645	134.0
210.103012	5727.432129
210.121521	20.0
210.711594	11.0
210.930511	29.0
211.400665	11.0
211.487457	11.0
213.114532	124.0
213.545807	36.0
216.325027	34.0
221.091934	232.0
225.814835	123.0
230.042068	222.0
236.11702	2178.311523
236.124847	212.688583
236.227173	26.0
236.268204	62.0
238.130768	71.0
254.127838	995.012695
254.207718	13.0
255.052322	26.0
255.165207	108.0
258.714935	11.0
258.755371	11.0
263.516663	11.0
316.13385	90.0
322.200134	206.0
337.023895	11.0
338.420868	11.0
351.005951	22.0
354.142944	3403.0
355.392151	23.0
360.240723	40.0
381.161377	94.0
391.667511	11.0
410.692078	35.0
455.884277	11.0
473.557281	11.0
482.775146	11.0
499.846832	11.0
523.200989	54.0
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551.215759	295.517548
551.238281	1888.482544
551.996155	68.0
553.484253	21.0
554.645081	11.0
569.247009	96.0
572.677124	11.0
575.657776	11.0
630.23761	11.0
768.740417	11.0
811.005981	11.0
871.343445	11.0
880.304932	11.0
939.652466	11.0
959.437012	20.0
1004.158386	11.0
1054.952759	11.0
1067.375	11.0
1124.143555	11.0
1186.555664	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227980
PEPMASS=465.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Retagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2CN(C(=O)CC(N)Cc3cc(F)c(F)cc3F)CCn2c(C(F)(F)F)n1
INCHI=InChI=1S/C19H18F6N4O3/c1-32-17(31)16-14-8-28(2-3-29(14)18(27-16)19(23,24)25)15(30)6-10(26)4-9-5-12(21)13(22)7-11(9)20/h5,7,10H,2-4,6,8,26H2,1H3
INCHIAUX=WIIAMRXFUJLYEF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227980
SCANS=16497
39.621319	18.415174
41.042515	22.211321
43.018234	832.40802
44.049366	100.908936
54.034172	81.694756
55.01696	35.450802
55.023964	106.320663
56.049675	579.628967
56.054279	68.442268
68.04985	198.839462
70.028893	405.800018
78.033524	28.823023
80.01236	41.133514
82.066185	19.400528
86.060043	175.32077
95.024231	27.669441
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105.045395	142.005768
106.224541	30.553999
110.078934	30.430738
123.055038	58.004436
127.03524	5579.714355
127.042656	69.272507
134.03949	755.848938
145.02623	1563.796143
149.033218	250.526749
151.035217	703.477966
151.058304	62.6175
153.033463	58.723503
153.040939	184.955704
154.046097	5903.316895
157.02002	332.568024
157.026978	80.93718
157.892899	19.748449
161.0336	59.779861
163.048264	182.231171
163.05632	54.860008
164.031891	87.112228
165.027954	35.509377
171.041199	2363.405518
173.730865	70.447601
173.916351	37.089436
174.030807	21.25803
174.05249	26980.337891
174.065994	109.349098
174.07811	27.906137
174.139236	25.179348
175.014511	32.61652
175.071503	15.440415
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175.556213	27.205751
177.026932	3090.220947
177.044067	45.18063
178.508423	19.021612
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190.058838	899.855225
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199.037796	461.638397
201.024689	124.843391
201.052109	49.615498
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236.064041	883.105286
240.063019	305.196289
242.05249	123.26368
242.076035	61.619595
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250.079803	3274.325439
250.100128	32.405426
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252.060196	84.268875
260.044556	34.278049
260.064362	23769.552734
260.978333	24.644833
261.033081	24.430048
261.061829	2290.187012
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262.385864	15.469596
272.088135	32.661247
274.077576	72.04203
276.059235	895.533752
278.074432	2602.149414
278.088165	97.292061
279.081238	124.257408
284.061066	90.027969
292.078918	184.080185
292.090576	6860.344727
292.115936	127.095253
310.100311	21.045088
317.051453	31.966541
345.044342	325.74231
345.049255	62.345078
368.075745	33.495651
374.068878	174.664474
388.087067	185.793961
391.094177	46.754604
398.072449	103.099937
416.052704	28.960678
416.07074	238.220474
416.082977	5752.357422
416.103729	56.930855
416.115326	36.319786
417.225006	17.732111
433.111084	981.617432
433.13327	20.441996
434.094849	1618.623657
434.156464	41.21785
448.096558	108.490463
448.109924	503.456512
465.137268	140.685165
508.479706	20.17485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227982
PEPMASS=466.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cisapride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
INCHI=InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
INCHIAUX=DCSUBABJRXZOMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227982
SCANS=16499
26.178913	44.298004
42.034519	97.949051
44.050293	102.041367
63.024536	52.810318
67.054863	156.225967
68.04821	36.352318
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70.065948	208.447174
71.463631	37.615944
77.040543	67.012993
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85.065422	327.622101
90.033798	218.579391
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105.07	56.051785
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122.09594	1213.897095
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183.874802	39.550144
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183.907776	21.393677
184.015656	43773.917969
184.033401	219.69487
184.044678	31.107174
184.150391	23.112259
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184.781433	11.079453
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185.199738	21.526445
185.238373	37.967613
185.283112	19.889521
185.379272	25.590057
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185.792267	10.033125
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186.012863	6646.008789
186.51622	21.053589
232.114944	36.381985
234.108917	41.849422
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234.982224	13.433694
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252.139755	47.850368
266.156128	333.011139
283.182007	776.999146
434.159149	268.517426
466.188538	379.002747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227983
PEPMASS=553.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227983
SCANS=16500
137.060379	17.500391
141.092087	15.876161
242.104416	68.286285
553.13916	1180.06311
553.201721	20.387974
554.130981	178.366119
555.118164	35.88438
555.132263	393.594727
555.320312	11.171581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227984
PEPMASS=531.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ketoconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
INCHIAUX=XMAYWYJOQHXEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227984
SCANS=16501
41.039742	64.071831
43.018646	148.5
44.049267	242.472214
54.033878	389.38974
56.049698	265.06546
58.0644	70.942825
68.036934	346.8638
69.044769	1011.116455
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81.044678	3456.999023
82.052383	12141.246094
82.057983	94.213516
82.063705	55.769711
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227986
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SPECTRUMID=CCMSLIB00016227986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227986
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227987
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00016227988
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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199.107071	26.370836
200.085831	77.157425
211.083557	13.943498
212.080444	71.720673
214.099335	87.66143
215.018356	645.785156
222.103622	42.668209
226.096512	82.487343
240.09053	84.260071
240.112122	346.725037
242.129898	70.637543
258.060974	85.782364
259.123322	12.994388
367.200592	19.749767
376.142944	59.251434
376.15271	32.39859
377.140289	45.600735
377.152832	246.679535
378.16687	39.058186
455.390778	20.429482
456.050446	12.39539
456.060242	35.249386
456.111267	87.828476
456.139313	36605.992188
456.157074	56.716877
456.16571	374.698883
456.17218	16.557642
456.495178	12.793829
456.546967	17.737593
456.771118	32.77116
457.017578	15.977503
457.431091	13.100396
457.517365	12.821471
457.608093	29.784271
457.71109	11.658947
457.898163	10.551471
457.987946	13.635585
458.049133	12.850528
458.777985	10.338758
459.137512	133.622086
459.173004	33.178444
459.646332	15.729224
459.852509	11.069283
460.768829	10.260714
757.774536	12.036911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227990
PEPMASS=609.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=diosmin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
INCHIAUX=GZSOSUNBTXMUFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227990
SCANS=16507
71.04921	286.116241
75.044586	25.696636
85.027794	322.338593
286.046722	63.29945
301.071014	3893.702881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227991
PEPMASS=320.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=epalrestat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O
INCHI=InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)
INCHIAUX=CHNUOJQWGUIOLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227991
SCANS=16508
71.989838	2090.577881
91.053406	408.463776
128.059265	152.934723
141.069489	1137.872803
143.085114	101.583656
153.071671	99.423119
169.063675	196.767395
187.05603	151.503387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227992
PEPMASS=339.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227992
SCANS=16509
27.537792	11.0
41.713203	11.0
69.312042	11.0
100.6409	11.0
106.483795	11.0
144.011948	112.0
146.961517	11.0
183.057312	95.0
200.078476	79.0
243.156067	11.0
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279.111084	98.0
293.088959	91.0
317.998016	11.0
322.103088	101.0
322.116791	484.0
424.575287	11.0
457.339325	11.0
482.35257	11.0
626.621399	20.0
652.549561	11.0
716.369202	11.0
744.896484	11.0
984.512878	11.0
1107.528809	11.0
1189.701416	11.0
1193.105835	11.0
1246.308716	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227993
PEPMASS=317.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227993
SCANS=16510
35.965706	86.718132
37.007698	184.753128
38.241749	84.828384
39.022972	1038.837524
41.038559	4156.205566
42.033718	317.108856
43.04483	71.061371
44.049782	1697.69043
44.217468	65.581505
44.863976	22.52541
45.034153	1282.826416
45.974766	101.297691
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55.998615	50.045544
56.015068	110.126076
56.049351	39488.523438
56.05835	364.291016
56.998837	19.394056
57.033134	1194.682251
57.069843	31266.0
57.079697	166.723404
58.065296	993.752319
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62.006275	747.300171
68.035454	255.825043
68.049019	571.434875
69.044579	3561.672119
71.989861	827.298279
74.005646	9628.273438
74.011673	200.54837
74.059998	95508.085938
74.070496	1842.82666
74.077042	66.45015
74.864037	20.651485
74.991425	69.35907
74.999397	103.415543
75.056412	225.16301
75.178757	27.737295
81.056068	86.176895
84.043449	79.434326
85.039368	435.055939
85.050934	292.236328
85.969856	778.314087
86.059593	3711.474609
86.096725	111.732018
87.984695	288.723419
88.020935	226.415161
88.076195	262.042206
88.920494	37.399334
95.023758	510.913391
99.000977	3703.155029
100.021294	316.749786
101.0168	1648.001587
102.995338	392.194672
104.015488	719.739807
111.056702	103.139961
113.070595	22951.041016
114.996025	146.141907
126.010208	99.35379
126.995911	1858.086914
127.0317	108.479866
127.990921	1569.111816
128.033157	223.900299
130.122177	614.143066
132.010803	881.421753
144.022766	25881.572266
144.036469	345.776184
144.05072	47.488476
145.017288	215.534668
145.042664	4410.895508
145.056122	57.227715
154.061371	691.179382
159.022903	1535.227539
167.069626	202.592056
170.038879	1000.305481
171.0224	93.262703
172.053955	1723.238281
175.054764	118.069977
186.033997	289.846161
188.048523	43929.296875
188.065948	129.642883
190.044083	1057.472168
200.048645	1949.544556
214.065002	519.765625
243.073868	73.509583
243.090546	5072.660645
244.051346	86.238266
244.075241	44521.597656
244.529495	56.40461
244.916626	19.262705
245.509033	24.873924
261.101685	22945.775391
261.12027	146.986115
261.965759	11.782838
263.095795	180.774231
317.164062	1513.262451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227994
PEPMASS=447.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14248283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1
INCHI=InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3
INCHIAUX=QXBUGSZZZTVKDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227994
SCANS=16511
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184.633179	86.0
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218.098038	448.0
233.117737	103.0
261.137665	1299.456543
262.059265	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227995
PEPMASS=469.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14248283 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1
INCHI=InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3
INCHIAUX=QXBUGSZZZTVKDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227995
SCANS=16512
21.304119	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227996
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZPPUMAMZIMPJGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227996
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016227997
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227997
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137.039902	95.045418
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139.034607	506.44339
140.031631	102.167007
140.042618	156.225906
141.014618	4334.437012
141.024582	226.731888
141.051056	7059.554199
143.029373	292.274445
145.044708	14048.3125
145.059921	43.411404
145.072845	92.252678
146.052765	82.40657
147.062332	90.656471
151.035782	476.292175
151.054657	104.999771
152.029114	53.793091
153.051361	4206.09668
154.044662	141.890457
155.030029	2109.041992
155.066696	2841.276611
155.078156	206.708969
160.055847	414.938477
163.036667	219.511749
163.055161	1194.895996
164.04332	7934.299805
165.051117	58917.570312
165.066254	765.150208
165.625519	19.121485
165.65213	44.077015
165.885971	22.538845
165.944214	33.549973
166.04422	28.62792
167.067139	740.045349
168.037277	615.544067
171.063736	215.922333
173.051163	3383.478027
180.0625	791.228088
181.044418	188.925491
182.943436	13.40144
182.95192	12.758767
183.02626	40.729366
183.061752	49402.199219
183.077545	368.251038
183.460815	74.739258
183.707275	22.220842
184.476562	26.488209
185.235489	23.89175
185.382584	32.31559
207.072861	95.299423
224.063202	1512.796997
234.083725	7519.584961
235.063202	20.092159
245.042801	694.223389
251.087021	37.839947
252.092209	108.854858
263.05603	425.952759
264.056061	94.134743
332.087677	2716.636475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227998
PEPMASS=536.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maraviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)
INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227998
SCANS=16515
117.07	822.212036
124.109421	115.246407
389.241943	782.341675
536.312622	1178.356445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016227999
PEPMASS=321.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enpatoran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1c2ncccc2c(N2CC(N)CC(C(F)(F)F)C2)cc1
INCHI=InChI=1S/C16H15F3N4/c17-16(18,19)11-6-12(21)9-23(8-11)14-4-3-10(7-20)15-13(14)2-1-5-22-15/h1-5,11-12H,6,8-9,21H2
INCHIAUX=BJXYHBKEQFQVES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016227999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016227999
SCANS=16516
304.103668	394.506317
304.109314	181.703491
321.134155	97.000832
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228000
PEPMASS=531.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FF-10101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C
INCHI=InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)
INCHIAUX=HJFSVYUFOXAVAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228000
SCANS=16517
21.416891	52.022575
42.034924	288.708984
44.049805	478.052612
44.053879	89.349976
58.014622	16.074024
58.065163	2186.215576
58.070755	103.51416
67.040024	122.952538
69.033463	779.845947
70.065132	769.223877
80.04982	170.346207
82.064941	7155.40625
82.072929	96.544334
83.048912	72.915504
84.046494	37.756882
84.080734	10983.610352
84.088913	73.814484
84.093735	51.082939
93.057373	62.103237
94.064819	4333.166504
96.080627	676.811829
96.09201	22.726074
98.060562	155.66243
108.080803	1576.147827
109.076363	165.22171
110.059708	31.555357
110.096725	307.69809
112.075508	29947.992188
112.087151	232.222809
113.072945	63.407627
113.125443	24.690493
122.096291	279.290405
124.075676	410.3862
124.099289	86.888885
126.090683	103.260536
135.095581	96.175308
138.115494	36.103165
140.069656	223.779892
153.139252	970.608398
169.132172	201.615707
197.128387	9326.993164
197.14006	98.627907
254.139999	57.65192
292.160309	27.384377
316.154999	27.051258
318.171692	53.190598
335.198364	236.630676
403.223267	47.744408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228001
PEPMASS=411.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=FCSHDIVRCWTZOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228001
SCANS=16518
43.018021	192.802277
48.98407	315.690857
57.033066	122.594627
67.053894	149.163025
69.069656	181.150085
71.04937	102.899551
76.978661	860.605347
76.990387	56.924026
77.038338	337.39798
79.019081	54.944695
79.053528	346.8255
81.033943	113.67067
81.067924	84.643608
83.050026	110.790283
91.053932	571.626892
93.008842	155.050522
93.070236	450.154694
94.988113	76.264038
95.04818	180.614578
95.086098	654.11145
97.06356	78.891029
103.054871	43.292542
105.069908	970.601257
107.050674	93.316109
107.084991	590.869873
109.102211	200.232422
115.054565	257.455872
117.069687	349.73465
119.025688	153.557114
119.084846	710.664917
121.064659	2342.307617
121.100449	174.970505
123.080559	204.824478
125.059464	184.059052
128.061386	190.560959
131.085739	480.271851
132.056381	142.9375
133.042068	169.20575
133.100876	253.806732
135.022171	71.737297
135.08075	779.111572
137.09462	90.091194
141.069763	194.970917
143.028824	67.892044
143.062164	47.51202
143.085327	846.017761
144.094879	135.273514
145.064194	404.450684
147.080444	2772.741699
149.097488	264.724213
153.068863	68.026573
155.084549	188.735184
157.003464	74.246674
157.04129	104.885506
157.100754	369.139801
158.073929	294.345947
159.079788	904.418518
161.096939	593.604492
167.064392	59.86853
167.086029	132.939514
169.063675	100.471809
169.101715	88.940628
171.058121	627.46936
171.08075	951.858154
173.033066	77.852364
173.055206	82.08728
173.095428	369.694305
175.112488	73.808281
177.09111	86.111084
179.085342	182.913681
182.070251	47.532135
182.076355	46.697197
183.040314	63.062771
183.055374	153.657837
185.073044	585.243774
185.097366	432.289795
187.052597	65.120323
187.075211	330.770081
187.111603	87.06337
193.103973	117.724937
195.055939	114.699883
195.080429	44.376427
196.090195	87.059044
197.072937	43.123047
197.095734	179.695465
197.129181	85.731133
199.113892	111.219742
206.107162	51.62252
208.089096	123.491035
209.093704	458.545074
209.132751	80.391708
211.051697	71.592224
211.110992	490.693695
213.067291	176.052383
215.104813	152.793137
219.111389	89.824669
221.098206	141.271317
221.133575	103.805443
223.111359	393.190063
225.130447	142.279068
227.106827	45.799404
227.142822	113.612015
235.112793	263.576416
235.149673	70.769981
237.127884	759.207397
239.142914	323.561951
239.151291	42.213421
241.13002	61.621613
241.160477	48.380356
245.134033	89.605339
247.113525	66.574966
249.12471	210.14386
250.171295	92.571999
251.142532	303.057404
253.114807	57.55397
253.123566	53.839401
255.137299	97.634659
259.086792	66.175476
260.120728	87.948425
260.155853	93.101471
261.127167	98.495094
263.142212	791.046326
265.120422	78.393463
267.134003	58.392948
272.119659	79.778137
276.151825	104.451866
277.124084	73.245499
277.158661	527.718872
278.166962	839.583984
281.153107	117.628418
286.13501	94.9356
288.150421	128.659912
291.140137	76.971672
291.173401	164.574966
295.17511	121.238556
301.159576	284.967041
306.162445	266.292938
313.094727	58.929047
313.13382	63.91468
319.170868	312.875305
327.149994	48.191418
329.131287	172.142242
337.136841	118.923714
337.177216	353.127258
355.142181	332.5383
355.148254	83.25618
373.153564	222.02002
373.159515	172.405777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228002
PEPMASS=412.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
INCHI=InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)
INCHIAUX=FJLGEFLZQAZZCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228002
SCANS=16519
43.017166	212.795944
55.018181	732.316772
67.053459	196.42131
69.033638	404.559509
71.012733	183.984482
71.048065	166.971146
81.034439	168.683594
85.02861	107.239845
89.022392	216.814621
95.04908	1014.590942
97.028488	131.08847
113.022476	118.964317
122.040596	61.425201
123.043678	471.545624
128.050522	30.395096
142.056091	95.784492
177.068802	354.195892
196.06778	690.109802
197.076294	2154.134521
204.081192	272.998962
211.078796	185.401001
222.070358	309.680725
223.079498	1687.814209
224.054413	51.558205
224.086899	17734.181641
238.102402	756.202209
250.104095	136.69487
253.126724	329.040314
264.117126	490.236816
266.097931	216.951691
266.134125	6833.22998
304.1474	76.959152
306.164154	281.111694
369.135681	267.485321
376.16983	91.839958
394.181763	55.754017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228003
PEPMASS=412.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPR30 Agonist, G-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21
INCHI=InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3
INCHIAUX=VHSVKVWHYFBIFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228003
SCANS=16520
35.947731	139.0
39.023254	111.0
43.018417	958.0
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75.02282	119.0
77.038834	425.830444
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78.046074	951.895325
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106.312065	120.0
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115.05555	475.013031
116.06189	159.0
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118.046814	325.567719
118.06488	1505.0
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210.086639	91.0
210.093979	391.695648
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212.954514	4958.877441
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214.952393	2462.530762
221.662888	50.0
223.061066	88.0
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235.097885	81.0
238.969162	167.0
248.101181	104.0
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263.087433	65.0
266.074585	611.577759
266.083557	1868.422241
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284.105591	93.0
290.118896	1154.0
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316.113098	71.0
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332.128204	4539.294434
332.155884	73.0
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346.014404	99.0
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370.040253	115.730766
371.042786	212.0
412.05545	1053.15918
412.124268	80.0
413.08371	127.946808
414.054993	593.0
416.199554	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228004
PEPMASS=334.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121808-24-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1
INCHI=InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)
INCHIAUX=SRKIBXBMSGIQFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228004
SCANS=16521
39.023216	1824.730835
41.038883	5560.020996
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147.080017	1526.303955
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161.129974	103.949219
231.026093	23.6569
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232.731323	27.092667
233.119125	57.637791
233.213409	41.221256
233.219894	78.292107
245.225281	377.549194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228006
PEPMASS=290.176
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228006
SCANS=16523
37.007683	58.789623
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121.06472	3984.335693
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124.102402	75.011955
124.111977	54761.832031
124.125694	455.045929
124.216537	25.016922
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124.435371	20.189493
124.756523	44.283665
124.978485	17.334658
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125.059364	22.328035
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129.070221	123.600746
131.049835	55.618729
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140.10582	1126.05835
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142.122574	4241.123047
214.159805	143.565826
242.15123	115.85585
259.156921	181.605545
260.153046	54.49337
260.164459	1003.375244
272.166046	39.053005
289.959869	37.381977
290.174988	31743.339844
290.187225	62.303902
290.195618	150.472122
291.573669	25.30257
292.017365	23.464975
292.137665	21.599148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228007
PEPMASS=355.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Yohimbine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
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INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228007
SCANS=16524
42.034168	205.748505
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355.201965	20581.595703
355.221283	211.554657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228008
PEPMASS=456.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL388 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F
INCHI=InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
INCHIAUX=LNFBAYSBVQBKFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228008
SCANS=16525
130.064209	78.0
151.05159	81.0
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456.136383	1670.561646
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920.265137	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228009
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3
INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228009
SCANS=16526
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309.907043	72.0
332.090515	584.567505
886.392456	89.0
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1286.865845	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228010
PEPMASS=317.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
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INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228010
SCANS=16527
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175.051346	85.078827
186.033691	221.462997
187.994995	21.139233
188.037949	86.184998
188.049011	21627.169922
188.066696	188.374191
200.049698	660.856934
214.06366	233.667145
226.06723	127.811195
243.092194	1806.560669
244.074829	17817.871094
245.915802	11.749118
246.071487	141.788086
261.101746	7530.556152
317.164703	428.349396
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228011
PEPMASS=447.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14248283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1
INCHI=InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3
INCHIAUX=QXBUGSZZZTVKDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228011
SCANS=16528
56.04974	1435.466064
68.056465	47.730099
77.037743	469.193787
78.044121	117.83699
79.052689	206.132278
80.049751	195.837891
81.068962	289.22049
91.054192	1709.38562
93.069504	140.649277
95.086136	182.83078
96.079529	70.761742
103.054008	37.028717
104.04821	240.448029
105.033699	548.345337
105.070168	138.927521
106.06163	76.714264
107.048843	47.568527
115.054405	994.318542
117.056839	1328.442749
118.050301	57.534733
118.065025	915.325378
119.049484	1472.249023
120.043915	590.110107
122.098511	56.024933
130.065109	442.021576
131.049576	248.023697
131.060226	114.080711
131.074417	150.841919
132.044952	809.481567
132.080124	1031.24939
132.096863	88.598328
133.063812	236.573761
133.074615	178.455017
142.065109	1278.505737
143.047897	151.199493
143.060287	211.974945
143.996643	74.580307
144.068451	1920.423584
144.07869	110.956741
144.089005	68.180344
145.051956	290.501251
146.060287	1046.720093
150.091049	464.490021
157.072662	72.827629
158.058807	814.616455
158.069763	150.47673
158.082458	1639.734497
158.097473	123.715645
159.053665	74.646255
159.091461	2589.796875
160.075607	2350.724609
169.077393	806.299377
170.059982	1233.82666
170.083359	317.284668
185.073822	103.573227
186.93866	36.895489
186.963547	38.794064
186.995377	59.977989
187.043198	52.992527
187.057129	92.002396
187.06842	144.974594
187.0867	103631.242188
187.103592	1093.52417
187.205505	49.238621
187.231293	35.301785
187.483215	59.540855
187.491821	82.284439
187.586853	20.651989
187.602676	19.116899
187.856033	16.566858
187.941681	39.276722
187.999313	33.025585
188.128265	24.951868
188.158218	10.979731
188.205612	25.026602
188.280914	43.499474
188.304367	32.377701
188.316788	10.376806
188.369537	13.030665
188.481384	20.550364
188.502197	15.505076
188.530411	12.658043
188.621002	20.902847
188.875031	24.073109
189.000244	14.717546
189.350601	15.203614
206.098984	54.77121
218.099609	293.922729
261.139709	1914.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228012
PEPMASS=340.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GNE-0877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
INCHI=InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
INCHIAUX=ZPPUMAMZIMPJGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228012
SCANS=16529
42.03418	950.604431
53.03854	303.751007
56.049019	519.831726
57.044624	2343.875488
57.049343	137.074036
57.058678	75.301224
60.024158	85.472496
61.044071	153.409012
62.040581	181.431183
69.045158	216.407333
70.065025	185.317581
78.033699	176.383041
80.049843	472.65097
81.044655	1068.380127
84.054764	98.430206
84.079681	118.534645
87.035179	116.591049
90.014503	116.968445
91.028641	105.333977
93.045616	140.080292
94.065041	1129.650513
95.060463	86.588158
96.023468	132.931534
96.055618	201.141663
97.076088	902.164673
102.014137	169.867844
102.071167	632.456726
104.030479	87.395714
104.049706	144.757156
105.043846	301.931519
106.039169	713.649902
107.059235	119.067307
108.055374	274.666809
111.089104	145.270294
115.03582	143.764404
116.029457	479.880219
117.045258	159.516647
118.039734	180.335052
119.05854	236.562836
121.076317	710.271423
122.041084	322.490479
123.035522	484.463928
123.065315	100.985664
124.027451	135.036713
129.026962	122.749802
129.044449	153.147018
130.040939	424.038666
132.055801	1302.635742
132.062805	169.133789
133.049957	208.587708
136.032715	90.535835
137.083023	226.058411
138.047775	385.84726
142.045822	306.239288
145.062592	176.745544
146.071808	218.207047
147.065262	178.134796
149.031845	148.022675
149.050583	781.288269
150.058167	89.650955
151.066498	226.540771
156.035477	757.78656
157.051086	155.867172
157.062866	136.714752
158.0513	367.007843
160.074677	93.712761
161.080566	499.944122
163.034653	101.310005
164.061722	720.037048
166.075394	103.327248
168.03775	218.238708
169.055801	179.18959
170.052505	4202.605469
173.06218	205.380676
173.070511	161.05719
174.0495	133.232513
175.097855	120.081917
176.042236	986.474792
176.062103	561.29187
177.056717	1916.79834
177.070038	117.64859
178.066925	128.07074
178.077042	221.442657
180.037277	198.050461
180.065704	120.763161
183.0522	153.780945
183.065842	136.581833
185.062805	568.351746
185.082062	256.864471
186.077271	258.051239
186.085678	91.418526
189.057022	140.233795
190.068558	324.167816
192.066406	740.987183
195.061249	192.271027
197.063171	3105.166748
197.078903	159.854904
202.067749	129.680527
204.06546	129.204376
205.069794	400.731781
205.087891	2388.512939
206.083405	293.81488
209.063034	153.144333
211.081955	176.173279
212.072815	208.406708
212.100189	111.088623
213.087891	119.905975
216.059677	129.224899
216.069275	273.480988
217.069168	1333.428101
217.079849	281.190582
222.057602	151.346466
223.068954	289.588196
223.079346	261.442047
229.11853	225.481033
231.08403	95.048988
232.078751	134.863312
232.098694	2134.825439
232.102936	89.632927
233.083405	250.292068
233.094727	8300.876953
236.07399	517.205627
237.097549	262.250122
242.064835	310.018982
246.114838	632.297974
252.092743	979.534607
252.104691	646.640625
253.100449	1206.315674
253.118881	884.384277
256.080383	595.868652
256.099213	103.875504
257.08905	700.308594
258.098358	149.34697
264.106903	380.694244
265.121887	114.799286
270.092102	156.664932
272.098999	696.749939
272.111328	462.983215
273.107269	14170.618164
273.12619	3225.05127
276.105774	1009.793945
284.111267	365.142426
286.126801	190.085388
293.121643	118.752785
293.132172	10424.782227
293.152924	75.188553
296.113037	368.776031
310.100922	157.38472
313.13858	14809.521484
340.149475	13444.316406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228013
PEPMASS=536.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maraviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)
INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228013
SCANS=16530
106.06575	369.387299
117.06974	774.92218
124.112198	142.394745
280.150085	714.980225
389.237122	865.534119
411.22113	129.37587
536.315613	1026.832397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228014
PEPMASS=531.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FF-10101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C(C)N(C)C(=O)C=CCN(C)C
INCHI=InChI=1S/C29H38N8O2/c1-6-17-31-27-24(21-33-29(35-27)34-25-15-13-23(20-30)14-16-25)11-8-7-9-18-32-28(39)22(2)37(5)26(38)12-10-19-36(3)4/h10,12-16,21-22H,6-7,9,17-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)
INCHIAUX=HJFSVYUFOXAVAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228014
SCANS=16531
44.051682	53.370079
58.065212	454.573151
69.033684	81.678139
82.064873	928.786743
84.080841	1575.615601
108.081833	232.462921
110.096558	184.614532
112.075516	3252.362061
112.084137	76.052391
153.139633	87.386543
197.128189	712.035034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228015
PEPMASS=411.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=FCSHDIVRCWTZOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228015
SCANS=16532
41.038776	74.82415
43.018173	329.119141
43.055126	53.891766
48.98391	141.423508
67.053154	149.887634
69.032913	71.956047
69.070244	85.856766
76.979347	310.620178
77.038582	108.701271
79.054337	309.151428
81.067192	71.596779
91.054375	471.468933
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95.006767	27.877687
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105.069946	385.251465
107.048264	97.09053
107.085335	265.695801
109.100258	175.917236
116.062782	66.847145
117.070923	110.651794
119.025055	16.669901
119.085594	467.470306
121.064964	1192.006226
121.101631	57.623249
125.057976	42.016209
128.063156	41.760929
129.070374	154.631622
131.083328	208.080597
132.058716	64.528687
133.100052	138.868683
135.081024	502.179962
142.079422	97.324539
143.060257	47.427658
143.085953	176.339279
145.064423	208.795013
147.080521	1551.177612
149.096985	63.381378
155.087402	54.86797
157.066574	67.202454
159.057175	59.095619
159.080093	295.242706
161.092163	200.649551
161.098175	110.927483
167.061768	24.978012
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169.102142	44.573792
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171.080231	609.905029
173.095139	181.945465
175.072784	67.239365
177.089539	38.666061
183.057327	46.345203
184.086548	48.95314
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187.069931	65.813431
187.077499	91.230042
187.112167	129.605331
193.098694	114.773079
195.077835	84.538643
195.117767	45.4044
197.096359	97.698189
199.111099	60.774231
208.090088	96.94091
211.049301	71.93441
211.113617	289.620514
212.122574	50.985195
213.064758	31.250065
213.128769	189.269012
219.117722	74.443871
222.100861	31.729507
223.109955	199.817505
234.099808	30.637735
235.114243	59.464859
235.147079	60.971077
237.12822	332.093414
237.163239	36.817543
239.143661	413.662018
249.127609	24.571903
249.166428	80.156517
251.141281	26.30205
259.15152	83.885895
261.163788	58.453354
262.135101	60.403614
263.144775	419.195312
277.159851	313.17514
278.165192	362.819336
288.148621	126.077232
291.13678	48.240711
291.173584	159.702637
296.177216	29.695786
301.159637	54.558617
306.165039	39.549316
313.119843	44.14798
313.134796	55.830093
329.133423	106.869659
355.147583	167.314926
373.155701	180.086029
375.156219	36.051083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228016
PEPMASS=412.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPR30 Agonist, G-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21
INCHI=InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3
INCHIAUX=VHSVKVWHYFBIFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228016
SCANS=16533
43.018032	1411.573975
77.038406	418.626953
78.04612	1542.329956
78.053528	137.724945
103.054123	231.748184
105.057327	1251.234741
105.066193	84.296425
106.040749	158.293091
115.053429	592.716675
116.066956	177.498978
118.040375	202.281433
118.065376	2210.700684
120.041626	98.460556
120.056747	204.663101
120.08017	563.441467
128.050339	92.230278
129.056931	529.712036
130.041565	216.75267
130.053467	76.831551
130.064743	589.372131
132.08078	459.754913
133.052399	1171.339355
135.044159	3621.151123
140.060059	157.375305
142.064163	499.475555
143.04776	296.004974
143.072723	510.924469
143.082611	94.336891
144.062302	95.982948
144.088135	132.729248
146.057877	286.078461
147.040741	103.398727
148.051895	569.790894
148.07579	10967.233398
155.071289	310.844299
156.080353	854.358704
156.96347	232.791077
159.043762	214.138657
160.053192	492.959717
160.076065	501.908386
167.070999	216.471237
168.055389	97.336891
169.052811	491.844482
169.089767	362.978638
170.060364	778.629211
170.096176	2094.180664
171.044769	155.518082
172.052353	467.813232
172.075607	6013.59375
172.086823	55.978638
173.06041	476.810608
173.074005	215.530899
184.075165	747.151794
185.059891	1014.211548
185.083939	1496.473511
187.018372	42.106613
197.061966	120.206856
198.06662	469.876526
198.089752	1241.865601
209.964615	111.494659
210.092087	1395.904663
212.107224	2160.785645
212.954697	9914.193359
212.969467	86.010681
214.95282	3342.623779
226.970169	182.65242
252.986633	55.697208
260.103271	171.095932
266.080658	3628.637451
274.119293	111.906128
290.116974	1799.207642
291.142273	69.398727
303.089783	123.594902
304.135193	81.07888
318.113892	444.41037
332.12793	5772.54834
346.006104	211.136459
348.00592	186.080948
370.040649	658.038879
413.062347	165.445572
414.053101	729.533813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228017
PEPMASS=334.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121808-24-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1
INCHI=InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)
INCHIAUX=SRKIBXBMSGIQFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228017
SCANS=16534
21.631901	114.0
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52.159512	143.0
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57.047813	119.0
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103.0532	1104.0
103.105034	27.0
105.06987	1996.0
107.085037	187.0
111.53981	56.0
113.132866	169.0
117.07	1416.0
117.998596	55.0
118.596481	163.0
118.606743	15.0
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119.093262	286.0
120.185608	21.0
120.221764	43.0
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128.060486	100.0
129.072006	117.0
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133.096252	208.0
133.1017	491.0
147.079971	331.0
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154.46022	93.0
161.132309	194.0
231.044357	24.0
231.12793	102.0
231.210648	7738.0
231.230606	162.0
231.249725	81.0
231.813721	28.0
232.060089	12.0
232.206055	242.0
232.344894	42.0
232.361649	13.0
232.414322	23.0
233.181168	12.0
233.272308	28.0
233.579453	20.0
245.226913	265.106384
367.349762	50.0
1298.328613	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228018
PEPMASS=290.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228018
SCANS=16535
24.290625	33.479454
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30.326706	29.938316
38.014736	84.572716
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60.04179	28.632637
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102.963806	67.17189
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103.054077	18454.660156
103.072754	28.95126
105.045341	804.0896
107.071861	50.285057
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108.079987	977.250427
109.088913	1481.621826
110.098	188.667755
111.007805	21.707607
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121.06517	4191.19873
121.079987	26.927639
121.707367	72.345032
122.09613	397.464569
124.07515	69.613022
124.086342	40.278152
124.09774	44.143089
124.112007	51371.585938
124.125435	412.102966
124.435829	22.119427
124.747101	34.66909
124.866348	28.463163
124.875793	22.430019
124.918945	19.244587
124.92469	22.011532
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125.453949	28.158726
140.107529	1300.009888
140.115952	71.104248
142.122299	4020.400879
142.132187	92.687019
214.157211	207.058502
242.152283	112.857231
259.156799	98.97155
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289.956421	20.19529
290.090424	26.619179
290.175018	25382.919922
290.196045	51.136574
291.066254	26.539627
291.197144	71.775375
291.308563	46.442551
291.708313	25.034159
965.458923	51.149246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228019
PEPMASS=355.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Yohimbine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
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INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228019
SCANS=16536
42.03479	96.976143
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337.192139	155.88028
338.176392	694.852539
355.201965	11175.399414
355.224426	265.690643
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228020
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O
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INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228020
SCANS=16537
26.083612	67.184189
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234.083725	2614.677002
245.043732	375.682922
263.05246	95.35778
332.088593	612.186462
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228021
PEPMASS=317.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=racemic-Timolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
INCHI=InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
INCHIAUX=BLJRIMJGRPQVNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228021
SCANS=16538
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244.643066	29.324093
245.064285	69.966454
245.12822	30.453831
245.405609	33.854717
246.069748	225.119965
261.101837	8513.830078
261.122192	42.168354
317.163208	725.189209
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228022
PEPMASS=447.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14248283 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccnn1-c1c(O)ccc(CN2CCC3(C=CC(=O)N3c3cc(F)ccc3)CC2C)c1
INCHI=InChI=1S/C26H27FN4O2/c1-18-9-12-28-31(18)23-14-20(6-7-24(23)32)17-29-13-11-26(16-19(29)2)10-8-25(33)30(26)22-5-3-4-21(27)15-22/h3-10,12,14-15,19,32H,11,13,16-17H2,1-2H3
INCHIAUX=QXBUGSZZZTVKDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228022
SCANS=16539
56.049576	1846.864136
68.04866	108.707779
77.039925	426.085968
82.075081	106.655525
91.053955	1810.429443
92.049126	262.332245
105.03344	498.155762
107.047966	86.115234
115.052765	1417.969238
117.057724	892.663574
118.064827	1112.496216
118.073051	112.72644
119.048576	982.867249
122.09584	537.768738
131.061371	92.020294
132.043579	951.614258
132.06929	228.561554
132.080872	1628.359131
134.058136	97.905502
142.064514	1688.393677
144.043198	55.085163
144.059677	433.737274
144.068192	1373.986328
144.079727	183.586411
145.051071	160.036713
145.07608	1645.734131
146.05957	708.891235
148.063293	111.424026
158.060074	661.265625
158.083572	1457.321167
159.090973	1930.24707
159.103485	130.294983
160.075027	2738.15625
169.076859	566.641663
170.060486	1906.393921
174.816269	99.19384
187.074951	63.902225
187.087219	91047.46875
187.703079	20.259218
187.721344	39.043102
187.795288	22.787252
188.380402	111.425247
188.390991	18.895309
188.529724	45.722298
188.590118	10.396996
188.789703	14.405371
218.098328	471.240479
261.139374	2051.956299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228023
PEPMASS=456.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=XL388 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)N2CCOc3c(cc(-c4cnc(N)cc4)cc3)C2)ccc(S(C)(=O)=O)c1F
INCHI=InChI=1S/C23H22FN3O4S/c1-14-18(5-7-20(22(14)24)32(2,29)30)23(28)27-9-10-31-19-6-3-15(11-17(19)13-27)16-4-8-21(25)26-12-16/h3-8,11-12H,9-10,13H2,1-2H3,(H2,25,26)
INCHIAUX=LNFBAYSBVQBKFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228023
SCANS=16540
21.114868	11.0
23.670504	11.0
24.955956	11.0
25.676647	11.0
27.378424	20.0
50.73888	21.0
54.206135	20.0
68.382042	11.0
72.045639	20.0
75.084534	11.0
76.424179	11.0
79.996407	11.0
80.131317	11.0
80.914925	11.0
82.311089	11.0
83.851448	11.0
90.591751	11.0
103.028336	11.0
118.066658	11.0
120.799164	11.0
122.211861	11.0
122.517639	11.0
132.808121	11.0
147.004028	12.0
152.23703	12.0
158.683319	11.0
159.069366	99.0
160.683899	11.0
163.081863	20.0
167.499863	11.0
177.173019	20.0
180.221512	11.0
183.483185	21.0
187.066132	11.0
195.056992	55.0
197.073639	121.0
198.438599	11.0
199.084702	361.0
201.100204	93.0
201.940765	11.0
203.96344	11.0
204.412308	20.0
209.946304	11.0
227.88237	20.0
235.696442	11.0
238.795349	20.0
239.75499	11.0
241.772842	11.0
243.573593	11.0
254.267838	11.0
273.876038	11.0
281.43396	11.0
282.39386	12.0
297.952728	11.0
301.880341	20.0
316.963776	11.0
322.546997	11.0
322.885559	11.0
332.483612	11.0
341.072632	20.0
346.875092	11.0
357.390594	11.0
358.912445	11.0
360.4375	11.0
362.826904	20.0
364.048523	20.0
367.53299	11.0
371.288239	11.0
376.048737	11.0
383.553864	11.0
386.574188	11.0
397.320068	11.0
397.583099	11.0
400.507172	11.0
416.915833	11.0
430.584961	11.0
455.555847	13.0
456.140625	824.758789
456.454712	37.0
458.086945	11.0
458.130157	178.006546
461.971008	42.0
474.870819	11.0
488.035004	11.0
500.423035	21.0
515.017334	20.0
577.860596	20.0
780.928833	20.0
812.759949	20.0
866.546631	20.0
879.670837	20.0
890.211243	20.0
901.719727	12.0
988.926758	12.0
1007.006592	20.0
1032.666138	20.0
1056.462524	20.0
1105.557739	20.0
1134.212402	20.0
1204.954956	20.0
1236.054443	21.0
1291.121582	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228024
PEPMASS=340.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GNE-0877 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F
INCHI=InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)
INCHIAUX=ZPPUMAMZIMPJGP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228024
SCANS=16541
42.033985	458.23233
54.034378	203.719299
56.049328	266.276001
57.044491	1874.996704
57.056049	91.539528
58.065315	179.527618
61.044586	340.026093
68.049652	121.989334
69.045425	147.405182
70.065025	261.982422
78.033997	101.216751
80.04937	215.744415
81.0448	653.615601
82.064873	206.214355
90.015831	92.418434
93.044991	187.26741
94.039436	83.691223
94.064751	880.415588
96.024429	88.33651
96.055183	131.76712
97.075348	772.608337
102.014412	230.307236
102.03437	99.453934
102.071144	250.326736
105.043648	314.481232
116.030388	541.81311
117.024353	104.971611
118.040276	167.738617
119.059265	245.141006
121.07592	441.690338
122.039116	152.121414
123.035583	427.658783
124.055344	93.712105
129.025375	155.123672
129.043015	107.79335
130.037369	189.775436
130.053238	125.132706
132.055435	656.218811
133.050262	176.294998
136.086365	90.758247
137.049866	128.684052
138.044037	172.250259
142.044342	159.835495
143.041321	363.443695
144.055237	166.022522
145.050095	216.533691
146.072876	116.382362
147.035568	129.638458
147.065536	119.510597
149.051208	445.914398
150.037231	78.278793
150.046158	705.675293
151.06601	242.042877
156.036957	753.483398
156.050613	84.243958
157.049973	272.673859
158.050354	287.34024
158.069397	81.144562
160.08606	113.454117
161.082581	270.080994
163.037735	78.042633
163.054947	94.06498
163.067719	94.329155
164.061401	562.652588
165.055099	136.595947
166.076904	143.400009
168.037033	112.664444
170.052505	2917.277588
170.063828	95.052773
175.097702	84.865326
176.042496	620.870483
176.052017	117.108345
176.061417	376.652069
177.05658	1284.194702
177.069626	130.097534
178.07785	147.967331
179.074677	196.669861
182.050964	140.397766
185.06369	385.348663
185.082367	161.311554
187.082932	95.050705
188.06218	88.352386
190.074387	119.543983
191.053101	128.786774
191.073288	287.499786
192.068298	757.638428
193.075851	173.489761
195.048264	129.985199
197.063004	3166.298828
197.076996	83.800941
203.073639	111.216393
203.102692	108.015808
205.068512	284.550354
205.088501	2019.935547
206.084015	471.971619
209.064255	148.149597
211.078461	427.804749
215.072617	110.226662
216.06105	207.316879
217.070374	2049.286865
218.078369	89.718002
222.060074	131.912567
223.068024	290.541595
223.079666	149.658813
224.088181	190.317322
226.090256	244.111786
226.107864	115.596481
229.07373	151.000183
229.120438	88.85096
231.092529	103.222038
232.080673	105.962723
232.08609	223.979782
232.099319	2005.889526
233.094666	8233.894531
233.104431	212.556808
235.080994	151.617203
236.074554	512.707031
237.095688	322.932617
242.066833	219.870667
243.084213	139.990829
244.098053	89.170303
246.115463	466.545898
251.085922	82.444572
252.09201	1173.228027
252.097702	219.352631
252.105286	686.406128
253.099823	1330.62561
253.118866	284.379364
256.080688	588.058411
256.099396	193.259735
257.088135	606.710999
257.099609	258.421448
264.106384	439.115051
272.099304	783.910156
272.111633	803.195129
273.095459	83.516647
273.106842	15449.821289
273.125885	3748.910889
276.105194	1273.647583
284.112091	864.480896
286.12674	416.524414
293.131897	11775.368164
293.154053	118.843735
296.110077	322.989471
310.103912	174.22731
313.121277	97.071022
313.138306	15206.472656
323.123322	85.32756
340.13623	120.90699
340.149109	12566.067383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228025
PEPMASS=536.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maraviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)
INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228025
SCANS=16542
106.065041	618.439392
115.053535	60.30582
117.069687	574.888794
148.084656	218.025375
280.150513	692.156738
389.239044	535.492249
411.209259	16.801783
411.223724	231.69339
536.316284	907.381714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228026
PEPMASS=411.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clobetasol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl
INCHI=InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3
INCHIAUX=FCSHDIVRCWTZOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228026
SCANS=16543
23.569746	11.0
48.985542	89.0
55.053555	104.0
55.50898	15.0
67.053413	62.0
69.592613	11.0
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121.066307	219.0
127.05983	151.0
147.080475	373.0
149.087006	113.0
155.061859	104.0
159.112946	39.0
160.083191	80.0
171.080063	90.0
199.109543	66.0
223.108856	114.0
225.128601	123.0
235.149399	85.0
237.126038	96.0
250.134918	61.0
260.154388	80.0
267.134094	75.0
616.403748	11.0
811.470947	11.0
1178.647461	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228027
PEPMASS=412.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GPR30 Agonist, G-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)NC(c1cc3c(cc1Br)OCO3)C1CC=CC21
INCHI=InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3
INCHIAUX=VHSVKVWHYFBIFJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228027
SCANS=16544
43.017883	1306.365234
50.015465	93.404686
75.023239	138.458588
77.038612	876.843628
78.046249	1700.699707
79.061249	97.29187
91.053741	293.618744
92.049088	110.676308
93.070511	170.407578
102.045708	296.468323
105.056999	1191.835938
107.049744	190.364182
115.054642	664.90863
117.035522	189.812256
118.065399	2860.794189
120.056572	233.529068
120.0812	1035.167847
129.056244	1041.994141
129.068604	411.257446
130.040833	366.36734
131.07428	435.000183
133.052124	1497.457886
134.039337	120.419144
135.04393	4338.01416
140.063095	86.011574
142.065384	908.592957
143.049026	235.242966
144.082001	607.984436
146.060074	424.435028
147.0439	521.345642
147.861572	105.673416
148.051178	1217.570923
148.075668	12594.100586
154.067322	132.017349
154.948685	261.53009
156.042618	100.950829
156.080963	839.959717
156.963867	511.462799
158.964584	220.647385
159.044006	264.927948
160.051208	661.682373
160.075851	300.358398
162.091202	78.0
167.072968	386.27478
168.082336	754.052002
169.090149	273.413361
170.060471	1358.879272
170.09642	2087.081299
172.05069	662.487976
172.075684	6770.047363
172.09021	74.598213
174.069321	184.06337
182.945404	180.913498
184.075287	462.731537
185.059189	1102.000244
185.083542	1520.200806
197.06041	154.107025
198.067719	861.150452
198.090805	2077.736328
204.080841	76.690773
210.090561	1658.352417
212.106323	1407.478638
212.95462	11115.507812
212.966354	300.80069
214.952286	3682.821289
224.069595	213.491455
266.081055	3894.84375
276.983917	77.664742
290.105988	86.699448
290.117889	1325.557007
302.117767	308.215637
303.090607	150.872726
315.129333	74.312119
316.111481	70.349724
318.113373	374.139313
332.128326	7551.424805
343.007172	66.317909
370.043152	649.616333
372.044037	330.694031
412.053192	1343.047485
414.052795	779.371338
1205.565552	10.332369
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228028
PEPMASS=334.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=121808-24-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCCC(C)Cc1ccc(C(C)CC(=O)NCCO)cc1
INCHI=InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)
INCHIAUX=SRKIBXBMSGIQFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228028
SCANS=16545
20.068529	140.703232
30.563652	10.680305
39.023159	1033.116821
41.038853	3373.922607
42.034809	386.293579
43.054714	6056.597168
43.060902	120.480652
43.981976	10.680305
44.04998	9942.066406
44.059586	174.178955
45.034229	939.456482
57.070129	13920.949219
57.07555	125.205772
57.079647	155.014099
62.060047	11092.109375
62.068504	164.583191
62.341164	13.196943
69.069	204.859253
70.02906	2000.782104
71.085571	10732.84375
88.039062	480.771515
91.054451	6964.834961
91.06427	120.048561
91.071281	50.404236
93.070267	912.029602
103.054558	907.889343
105.069481	5274.554688
105.078491	123.961792
113.06086	130.966721
113.132683	115.457726
117.07032	3893.156006
117.081764	92.58812
119.047646	129.836334
119.069717	142.892532
119.085533	35338.261719
119.099808	188.13533
119.842392	28.368254
129.06987	314.902405
133.101105	1367.361328
147.080215	876.515686
147.115921	445.36554
231.210983	26544.769531
233.220932	11.278777
245.226532	347.91037
480.459076	10.319695
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228029
PEPMASS=281.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Val-Tyr [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228029
SCANS=16546
44.049232	133.933777
55.054169	7228.981445
57.057182	790.594421
66.665955	34.023632
72.080597	13149.942383
72.090912	131.657578
91.054321	1384.882935
93.068764	32.206512
95.048538	442.171265
107.048988	95.270111
119.048798	977.995361
123.042587	819.408997
136.075195	1336.443237
147.044647	200.407455
165.054688	536.465698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228030
PEPMASS=610.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIGULDIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3
INCHIAUX=SVJMLYUFVDMUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228030
SCANS=16547
42.03352	537.658142
44.049843	223.041336
56.049751	1001.429443
67.017929	2417.07373
70.065292	618.712952
84.043877	256.979553
91.053734	7824.241211
91.061523	139.165466
98.096588	2667.442627
103.054298	314.290314
115.052902	129.893951
117.069878	322.750732
120.080353	775.30957
121.08535	182.741165
131.085312	662.49939
132.080322	209.145096
140.062698	221.865936
143.083694	462.734924
146.095551	1373.625
158.096558	435.945557
164.071793	232.19577
165.078186	854.591309
166.075943	156.100662
166.089966	130.288971
168.080246	686.84967
171.104706	782.38562
174.127625	469.362854
178.078537	176.660614
180.082336	270.488312
181.089493	729.666138
182.097794	726.559998
183.104309	2132.850342
184.102325	119.428871
185.122391	220.072113
188.143875	129.297165
189.063568	138.71701
192.05925	234.051575
192.066772	180.684265
193.086258	167.808044
196.075623	343.950897
197.085175	270.433685
198.089737	335.068115
199.098892	298.229004
200.034119	777.864197
208.075851	439.502533
209.084335	2064.952881
210.075302	947.586731
210.091202	5331.682129
214.051239	265.437103
214.085876	298.762054
217.060135	638.886047
218.062805	270.146332
218.152954	475.140106
225.077988	584.196045
226.08609	9278.585938
226.104828	252.648483
228.101303	150.410004
229.109787	812.877197
230.111771	147.74408
235.062622	105.248268
236.072906	539.36084
237.077026	617.334106
237.085709	129.411896
238.074402	871.258423
238.085342	157.470886
239.081787	1783.46521
240.101685	1103.603394
241.063644	326.005859
242.044739	110.62973
242.081528	373.088531
250.159088	19709.421875
250.177704	303.69281
253.07254	357.34964
253.096771	158.899399
254.081848	3899.664795
255.077362	2044.02832
256.098602	421.511444
257.093048	796.155334
267.077026	141.390167
267.090302	3877.387451
269.104797	13680.853516
269.117188	161.817993
270.075714	138.355392
271.11499	182.295593
278.190399	17604.25
278.200867	184.876053
278.210419	204.619812
281.093628	256.375366
283.071411	5468.848633
284.092133	564.72113
285.08255	188.340851
285.10141	192.642456
287.100616	257.653442
294.184814	139.534912
296.109894	116.043587
296.200928	144146.96875
296.221313	8009.590332
296.350311	408.933655
296.700439	193.044296
296.711212	329.858368
297.0849	150.936707
297.092224	210.718689
298.094696	4199.105957
313.085388	194.62468
315.000702	160.783951
315.050171	106.85685
315.073029	170.382233
315.097351	198312.296875
315.118805	15483.8125
315.249054	578.318542
315.259186	227.79866
315.612671	205.289581
317.115662	196.89534
373.139587	9549.59375
578.265747	156.754669
610.270569	163.014847
610.291687	23821.560547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228031
PEPMASS=304.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=scopolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228031
SCANS=16548
42.034	1295.359619
44.049644	981.719116
53.038288	204.364105
55.018974	123.969955
55.053555	564.081543
57.032978	90.9039
58.064495	96.918312
67.053574	1123.674683
68.049255	410.581085
69.032875	253.238083
69.068954	86.241821
70.064919	2212.230713
72.04364	633.388489
74.059692	394.557373
77.038322	5059.537109
79.053795	4567.556641
79.067909	86.459801
81.03315	1262.213623
81.069603	1114.610474
82.029587	87.88559
82.064651	3074.662354
83.048897	1180.751465
84.043678	52.655285
84.080765	1413.983276
90.046127	110.735519
91.053688	2090.606689
93.056229	55.058212
93.069626	1444.524902
94.064659	2140.561279
95.048447	313.905182
96.044701	645.797424
96.080742	1366.542114
97.052048	3545.568359
97.058891	191.276031
97.064507	341.261505
98.059425	5190.069336
102.046112	619.487061
103.053642	29530.195312
103.064194	185.850647
104.316444	10.309073
107.048592	579.363464
108.080383	934.538025
110.059799	1565.161011
110.096123	5958.371582
115.063568	219.368195
120.080482	1272.245483
121.06456	9119.651367
138.09137	17380.544922
138.10376	63.327404
156.101791	8000.938965
229.137695	45.414886
274.145325	99.021416
304.154175	2594.301025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228032
PEPMASS=290.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228032
SCANS=16549
39.022484	463.259583
41.038494	629.058411
42.033756	428.323944
44.049419	948.048645
44.055092	104.792274
50.015259	264.20639
51.02256	1006.069397
55.053917	620.273071
56.049267	529.092346
57.033356	97.767761
57.057049	1461.759888
58.075226	28.568689
60.044117	68.879578
65.038239	1861.52417
67.040955	163.027496
67.054039	14985.647461
67.06279	79.784294
68.049324	3547.758057
69.069931	143.212677
70.064812	2684.530762
70.074631	55.712784
77.038429	20764.470703
77.04744	197.865524
77.739014	23.203619
77.891479	15.929571
78.046234	130.865433
79.053711	1868.491943
80.047783	143.758621
81.056885	212.770828
81.069153	432.261383
82.064667	5468.055664
82.070488	126.004028
83.08461	83.505623
86.059792	274.972076
90.762375	66.916618
91.02932	76.343224
91.05381	19208.244141
91.062996	340.412079
91.819344	11.163696
93.051201	109.566162
93.069695	41486.699219
93.080284	421.698059
93.086533	13.883184
93.475967	40.032169
93.569031	21.507076
93.592094	24.093208
93.599693	15.132102
93.715782	31.144463
93.988815	18.119137
94.065208	747.271179
95.048691	503.111145
95.085373	3562.859375
96.080238	2757.817627
98.096313	2500.220703
103.053825	12759.387695
103.05983	210.939758
103.067337	112.021515
103.072334	47.93169
103.923088	12.548358
104.732574	15.351037
105.043816	487.163757
105.070755	45.203888
107.072845	73.630402
107.08651	143.256454
108.080627	880.892883
109.088081	935.380066
121.064491	3395.288818
121.618141	11.131139
122.094711	93.344795
124.04277	48.50312
124.094078	61.211121
124.111938	53123.242188
124.119209	103.670471
124.124367	405.275421
124.12812	65.388115
124.845215	24.035677
124.986389	52.003918
125.014305	29.899134
125.031952	40.100441
125.108376	117.649139
126.05616	30.471041
126.568626	40.176399
126.916954	10.930601
131.049301	134.300156
140.106613	970.812378
142.122314	3094.058838
157.099854	67.033257
214.154953	74.368988
242.157196	35.97646
259.156281	173.725922
260.164154	779.374084
290.162811	26.622198
290.174957	31815.441406
290.195068	198.106583
291.203613	61.31609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228033
PEPMASS=544.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228033
SCANS=16550
43.017494	145.0
44.049728	532.0
58.065739	412.0
60.044117	131.0
66.168388	11.0
68.048103	95.0
71.048058	158.0
71.986427	130.0
72.044876	1353.0
84.080147	220.0
86.059372	2020.462891
91.055069	73.0
92.027313	127.0
95.045448	58.0
105.075142	100.0
112.076599	315.0
113.060226	136.0
121.066216	405.913361
130.085175	759.0
131.511078	11.0
145.029587	79.0
148.096527	80.0
216.601547	11.0
306.055023	78.0
308.06134	81.0
318.760254	20.0
321.063782	108.0
321.075317	1816.538452
321.087982	306.461609
321.117249	125.0
333.07486	312.0
336.063171	106.0
346.04657	571.125916
361.07196	3024.010742
364.81778	28.0
379.08313	361.495575
384.137115	11.0
397.099518	68.0
448.036194	11.0
562.918518	79.0
608.883423	11.0
752.18396	11.0
859.042053	11.0
925.709656	11.0
991.819153	11.0
1025.759033	11.0
1185.175781	75.0
1230.346069	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228034
PEPMASS=516.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB30865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)
INCHIAUX=SHNBLWMBWXIKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228034
SCANS=16551
65.038048	73.019096
75.02137	60.242424
77.038475	323.504822
92.049019	1391.604248
92.056839	55.38002
102.046059	143.265396
103.04068	192.281815
103.054276	677.333984
107.060997	259.950623
109.074799	65.568619
116.049004	105.897041
120.042747	253.904968
129.058502	108.129318
130.038086	109.033066
130.06485	481.388702
132.042282	285.54007
132.079315	167.928375
132.085739	43.915756
135.054382	94.89698
135.063705	46.80999
144.043777	645.877075
156.04364	383.394104
158.05983	16689.921875
158.069077	71.885361
158.076385	155.182098
159.930115	14.286205
182.968842	119.693245
209.955154	2183.982178
209.971481	22.751446
211.951508	700.460876
211.968643	38.889946
212.095062	108.80117
250.934723	71.501282
250.981491	13576.59375
250.995163	122.180473
251.93895	15.91649
252.979523	5338.837891
253.126099	12.344736
253.169678	15.887701
266.128906	2021.120117
266.151917	63.613983
368.000214	92.879242
370.003937	50.396736
382.050781	72.827309
384.05658	74.97818
408.03418	23343.818359
408.053375	126.644768
409.07077	65.625168
409.334473	21.86249
409.41214	10.986741
410.017395	251.496628
410.03241	11811.188477
410.782654	29.609955
426.044922	158.053162
516.098083	120.79274
518.098083	115.799454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228035
PEPMASS=538.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB30865 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)
INCHIAUX=SHNBLWMBWXIKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228035
SCANS=16552
279.123016	16.317339
538.074951	39.637653
538.084473	154.6259
538.09021	56.52129
540.083069	192.092484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228037
PEPMASS=346.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WB-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1
INCHI=InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
INCHIAUX=GYSZUJHYXCZAKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228037
SCANS=16554
39.022861	858.595215
39.026131	102.928368
41.025681	250.089569
41.038464	1385.991333
42.033363	1269.106323
43.017727	230.787048
43.054081	215.925644
44.049393	2394.650879
51.022324	424.166809
54.033844	227.352524
54.044846	63.148514
55.017399	236.316269
55.054085	357.390869
56.049309	10633.882812
56.056492	85.351311
57.03297	582.804565
57.057518	227.153961
57.069836	312.246033
58.064869	10649.890625
58.49107	19.545158
65.03817	1459.344971
67.042336	95.847939
67.054573	561.3797
68.049332	1037.832764
69.861252	20.061831
70.064735	1104.213501
77.038383	5154.475098
79.053955	358.096405
80.024406	323.824615
80.049774	147.475464
81.033386	2272.597656
81.052612	13.773456
81.069054	227.732529
82.064766	1483.394287
84.001457	53.354393
84.056892	26.837822
84.080521	21883.470703
84.090218	102.795403
85.077621	44.99091
86.059769	324.69458
91.053833	8428.470703
91.062645	125.128174
92.022797	58.619602
93.033287	1193.692627
93.055435	82.927872
93.069611	1104.671021
95.011765	132.985153
95.048767	6979.844238
95.064095	52.818756
103.053711	1906.351196
103.064354	62.186943
105.044151	176.546509
105.068832	166.995056
107.048698	3076.205078
107.084961	200.793182
108.022133	63.030724
108.058708	92.694168
109.028168	5619.717285
109.037407	81.772362
109.063751	173.856628
110.029938	50.965439
110.041901	18.299562
111.044128	73.843391
115.052338	123.596794
117.069328	183.447067
118.040428	129.43959
119.048645	4223.887207
120.043633	82.095375
120.080917	57.949959
120.933212	64.681969
121.009216	86.307854
121.028107	8757.414062
121.041786	109.836105
121.06459	1658.029785
122.058792	49.746876
122.095512	79.566704
122.325569	26.7654
123.044121	1026.866699
123.078476	145.035095
125.059219	503.985321
129.069382	26.787781
131.048752	337.864716
133.064392	149.76474
134.036728	306.665863
134.061127	43.912617
135.043808	1223.045776
135.081726	75.481461
137.080902	58.433521
138.068085	161.567062
146.097412	143.716064
147.044434	792.411987
148.045425	159.84642
148.076843	258.029877
149.059586	4164.926758
150.239822	29.313896
151.039413	232.959976
151.075836	349.519226
152.842743	14.58878
153.054581	519.435486
155.068985	23.016644
162.090195	197.074844
163.074509	151.217545
164.073502	34.569939
164.107986	171.326813
165.077148	218.541412
165.092392	25.509008
165.109344	34.984318
166.06282	49.844856
167.06781	49.697746
174.09108	87.507759
175.073044	63.926949
178.087555	175.328003
181.086975	143.149155
192.102036	39683.390625
192.118362	340.639313
192.504837	44.275837
192.693069	15.420031
193.267975	20.619633
193.314529	15.702395
193.517273	30.158016
193.534637	33.954987
194.132446	15.580388
194.296829	15.398438
196.094467	61.778603
210.111252	88.646965
346.165741	908.700989
347.163483	49.759117
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228038
PEPMASS=329.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levomepromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228038
SCANS=16555
31.16371	73.314468
42.034058	788.165527
44.049248	507.248291
46.066559	13.348164
55.054428	159.304367
56.049488	355.902374
57.070412	91.182961
58.02079	46.53017
58.036114	41.110588
58.064968	42392.570312
58.073666	483.135437
58.081623	18.906769
58.286526	43.965733
58.29166	17.136845
58.715256	12.167739
58.791153	21.513193
58.908897	11.983608
59.061874	77.995331
70.065254	197.519897
71.072418	347.998627
84.081116	99.656731
85.088226	559.707275
100.111954	16767.857422
100.124275	91.37748
100.755852	26.856148
109.009827	45.884148
127.022339	20.555752
130.063385	69.844498
131.084564	14.935059
136.020706	98.699615
166.065109	333.967926
167.073425	411.841431
181.08847	40.344685
186.038651	286.475616
194.060654	41.952293
195.066956	123.591881
197.086121	58.708252
198.034363	37.336487
198.037628	38.804981
199.044571	482.330505
208.111267	41.983418
209.081131	200.280319
210.037064	38.256622
210.090378	1990.352783
211.046097	167.111542
212.049347	37.205498
214.034409	168.103745
227.042114	494.823578
229.055801	1103.49707
229.072083	54.250122
236.106354	72.806862
242.063797	4764.21582
243.077744	48.405689
250.121521	46.701504
251.12413	90.197006
251.13147	185.881577
252.137512	74.255791
253.092148	169.941391
254.09346	47.083286
284.110138	967.351562
329.169281	725.14801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228039
PEPMASS=308.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
INCHIAUX=GIJXKZJWITVLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228039
SCANS=16556
67.05484	632.129211
71.069405	93.589386
77.037102	229.759003
82.064163	374.533508
84.080475	163.151932
86.059875	706.646545
91.053757	256.161102
98.096024	2038.494385
124.112762	173.151932
128.063202	155.913773
140.107727	1016.644287
142.122849	2295.377686
152.061859	4227.559082
165.070099	1785.422974
167.085495	18593.287109
167.098999	84.609917
308.200897	6942.814453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228040
PEPMASS=365.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lexanopadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2c1cc(F)cc2
INCHI=InChI=1S/C23H25FN2O/c1-25-22(16-5-3-2-4-6-16)10-12-23(13-11-22)21-18(9-14-27-23)19-15-17(24)7-8-20(19)26-21/h2-8,15,25-26H,9-14H2,1H3
INCHIAUX=AMXGKMSRYLZAEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228040
SCANS=16557
50.016365	115.18045
65.039062	170.199219
77.038269	2444.802734
79.053925	732.20166
91.053894	8176.657227
91.063179	190.984818
101.038864	98.108772
103.054291	436.402649
105.044556	124.548302
105.070244	173.576248
110.040718	114.093956
115.054085	3500.117432
115.063911	101.807037
116.040291	15.423754
117.069717	2017.54126
117.079979	113.230339
124.054886	541.633118
127.054382	638.688171
128.061401	1452.66272
128.076202	138.167404
129.069901	2564.716797
131.085541	1012.158203
135.059799	623.982605
141.070328	849.702026
143.086487	926.065857
145.064224	45.220856
146.051086	117.895813
147.060501	786.517761
148.055862	4107.365723
150.034241	109.87249
150.071152	948.305115
152.063004	390.504303
153.069946	2270.23291
154.065933	144.761917
155.032425	20.515533
155.06044	180.407883
155.08522	19673.855469
155.093063	293.920044
157.101364	1133.383545
160.054779	464.665894
162.071564	10691.087891
162.087234	103.228867
163.270523	34.785831
165.06929	823.688293
166.077271	1096.810181
172.055313	99.562134
174.070663	903.554749
178.066391	1561.465942
178.077606	174.638336
179.086761	335.536377
180.082565	1085.144409
181.101395	1113.549316
185.063385	277.024658
186.071838	1064.941772
192.082321	2347.026367
192.090042	41.923035
196.063568	128.301056
198.071732	2392.078857
204.083374	256.791718
205.100555	274.57254
210.074249	231.854645
212.086838	3831.968994
213.086273	36.995029
222.070694	102.753181
224.088318	874.342957
225.094193	1719.120239
236.087799	71.43576
238.102707	1429.794556
243.105026	470.635651
272.088867	213.506866
275.11142	139.559296
286.10141	429.648468
287.11026	3465.793701
301.125824	792.591614
314.133118	290.673431
316.149628	11806.520508
316.163879	147.122772
333.784729	32.770775
334.15976	4774.560547
334.184784	40.142895
335.137604	101.712311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228042
PEPMASS=532.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ensitrelvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
INCHI=InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228042
SCANS=16559
69.044205	893.253418
96.055191	8539.292969
96.065262	176.665939
97.052063	35.528282
111.065842	25.53998
113.083778	248.660843
114.066856	376.142029
114.073029	68.88623
125.019112	67.899025
137.047195	76.551582
139.061279	2152.24707
145.003113	17.243408
145.025681	50342.972656
145.03978	581.428284
145.131744	21.07729
145.381607	19.206675
145.657806	30.672394
145.842087	39.574028
146.254028	10.080359
180.031143	39.625938
181.041046	71.373909
205.028976	111.900558
207.04216	120.26371
213.064301	441.458984
233.023376	454.484558
235.041519	63.204433
249.043488	176.493454
250.047256	27.200748
275.020905	344.026764
283.080231	10176.889648
284.098541	81.932159
351.056122	305.776215
352.128937	120.334694
358.092438	572.490906
374.064209	49.435246
387.091553	129.512589
394.068176	6325.887207
394.283722	11.660648
394.996307	19.904268
396.063416	1615.248901
420.039673	22.543245
420.047791	493.305206
496.141205	101.446869
532.12146	841.86261
533.116638	17.504776
534.116638	304.47644
534.132507	15.083961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228043
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3
INCHIAUX=MUMGGOZAMZWBJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228043
SCANS=16560
38.962349	138.0
38.970192	11.0
41.038246	51.0
51.603477	11.0
59.725677	11.0
65.037491	82.0
67.054634	202.0
69.070259	54.0
71.621765	11.0
73.516266	11.0
77.038574	75.0
79.054611	73.0
81.069588	292.0
83.047394	80.0
91.055069	12.0
93.071381	106.0
95.085266	71.0
97.064888	579.0
106.328186	11.0
109.064148	754.855225
119.085335	104.0
123.082649	62.0
147.113815	99.0
148.09079	102.0
161.135452	98.0
177.128464	80.0
185.132858	67.0
227.180237	70.0
233.242477	21.0
253.192276	172.0
289.211151	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228044
PEPMASS=434.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228044
SCANS=16561
123.005081	65.054817
295.17511	96.063164
334.178192	1491.440674
406.159912	91.389893
434.194183	2298.43042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228045
PEPMASS=412.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228045
SCANS=16562
21.0208	11.0
44.82016	11.0
48.764351	11.0
73.029579	93.0
74.234428	11.0
75.048576	11.0
78.305099	11.0
98.059395	113.0
101.022484	100.0
138.843887	11.0
157.651535	11.0
165.07019	181.0
193.255188	11.0
266.153351	103.0
301.371826	11.0
333.19873	11.0
453.371094	11.0
469.361023	11.0
478.057251	11.0
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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386.248413	13584.246094
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016228048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228048
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016228049
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228051
SCANS=16568
42.034073	1581.417603
42.043987	15.481609
43.019081	224.872818
44.049866	1258.719971
50.014393	53.869595
51.022987	344.230713
53.03891	470.749023
55.017731	487.18045
55.054482	953.839722
56.050301	287.565216
57.033787	474.879395
58.028713	479.622162
67.042595	368.759247
67.053902	1043.588501
68.049866	1487.060059
69.03334	182.173874
69.069229	175.203964
70.065369	3430.943848
70.07309	92.913063
72.044846	310.719116
74.059654	363.555176
77.038879	8381.53125
79.054192	8494.888672
79.063087	159.003342
80.04953	617.775757
81.033661	1696.620483
81.070183	1470.658569
82.027878	86.528419
82.065254	4085.664795
82.074837	59.8395
83.049316	1490.083618
84.043625	265.113586
84.080536	1932.780151
90.044884	200.387878
91.054459	4445.027832
93.069885	1945.337769
94.065086	3098.932373
95.049339	725.902832
96.016434	107.023407
96.044479	2023.638916
96.080727	1185.58606
97.052422	7146.744629
97.063934	555.66626
98.060104	7275.639648
98.06926	133.678894
100.075211	123.418076
102.046753	716.505127
103.034088	52.521732
103.054138	50919.730469
103.066734	529.416748
103.077141	38.491642
103.178421	29.979939
103.349586	16.020061
103.675972	35.461548
103.738342	20.966562
105.045914	295.236359
107.049149	499.448059
108.080513	1445.108398
109.064766	99.484955
110.060219	1813.06189
110.096527	8483.601562
110.661598	18.976593
114.053543	89.658829
115.063385	204.408051
120.080933	1605.150513
121.065018	13428.505859
136.074646	184.839386
138.082794	153.475143
138.091187	26933.578125
138.10376	301.705383
138.113876	123.605324
138.202377	38.585266
138.943771	19.468235
139.145645	16.016718
154.086365	350.929901
156.101776	12982.469727
156.120911	47.87294
274.142059	441.244232
304.154572	4924.195801
304.175842	58.100311
1092.355103	55.150467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228052
PEPMASS=290.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ATROPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228052
SCANS=16569
39.023388	236.394974
41.039085	621.766052
42.034615	308.296814
43.019634	51.318535
43.053833	37.22374
44.050133	610.102722
51.023598	611.896362
55.054611	247.732605
56.04958	579.966492
58.065025	522.054443
65.038391	1013.059387
67.041122	77.538544
67.054222	10391.65918
67.063118	39.118313
67.781525	23.209095
68.049538	3007.759033
68.060486	37.203529
69.071602	31.674414
70.065315	2049.839111
70.070808	28.953884
77.029129	43.662098
77.038712	12425.292969
77.048653	85.92807
78.046112	33.214695
79.054085	1434.316284
80.049164	178.127594
81.070168	89.060188
82.065063	3534.883301
83.07312	1999.304443
83.085648	97.374947
86.059296	51.12722
91.054344	13400.773438
91.062447	32.743702
91.066612	81.964912
91.071815	53.773647
93.069969	27912.681641
93.081085	242.884521
93.814713	29.739458
94.019554	23.015421
94.065376	920.659058
95.049316	679.105286
95.085205	2738.286621
96.080696	2057.169434
96.089996	105.106529
97.037666	29.880299
98.091904	77.194366
98.09713	1158.482056
98.103188	87.536476
102.046188	153.272995
103.054184	8291.855469
105.043892	508.042603
107.074867	40.159805
107.085045	88.824684
108.080193	588.445007
109.087814	651.063171
121.064919	2158.277344
122.096031	363.662567
124.040802	80.129318
124.112228	33499.273438
124.125519	266.044128
124.959396	14.789055
125.620636	18.126997
131.087204	74.838486
140.106934	519.747375
142.122406	1812.862793
142.145676	28.36927
214.160812	235.895599
260.164246	420.11203
260.170959	132.185898
272.163696	68.754333
290.174988	17202.556641
290.194305	97.706856
291.198792	72.938126
292.384094	13.449047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228053
PEPMASS=516.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CB30865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCN(Cc1cc2c(cc1Br)[nH]c(C)nc2=O)c1ccc(C(=O)NCc2cnccc2)cc1
INCHI=InChI=1S/C26H22BrN5O2/c1-3-11-32(16-20-12-22-24(13-23(20)27)30-17(2)31-26(22)34)21-8-6-19(7-9-21)25(33)29-15-18-5-4-10-28-14-18/h1,4-10,12-14H,11,15-16H2,2H3,(H,29,33)(H,30,31,34)
INCHIAUX=SHNBLWMBWXIKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228053
SCANS=16570
77.037888	62.106445
92.049904	207.270935
103.05468	77.476257
144.042908	63.749405
158.060516	1723.438843
209.95285	273.067017
211.951782	33.095058
250.981491	1733.621094
252.980759	566.497559
266.129974	99.152718
408.035065	2858.797852
410.031586	1246.862549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228054
PEPMASS=329.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Levomepromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)Sc1ccccc1N2CC(C)CN(C)C
INCHI=InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3
INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228054
SCANS=16571
25.389439	11.0
27.935207	11.0
37.323677	11.0
37.936432	11.0
43.708931	13.0
46.035961	11.0
49.460564	11.0
50.19672	11.0
58.065453	2456.0
59.07024	104.0
59.222435	11.0
59.334896	42.0
60.195755	32.0
70.065201	110.0
71.250748	11.0
79.108383	11.0
81.904167	11.0
92.79055	11.0
96.004112	96.0
96.580521	11.0
100.112045	961.613464
103.452995	11.0
104.677071	11.0
105.391754	11.0
113.768578	11.0
119.941238	11.0
120.089211	107.0
121.34893	11.0
121.82692	11.0
126.291084	11.0
133.965607	11.0
179.189972	11.0
206.813156	11.0
210.091034	173.0
215.881882	11.0
226.419617	11.0
229.052856	127.0
242.062912	354.0
279.083588	11.0
284.106964	78.0
284.114899	100.0
318.728119	11.0
328.08255	20.0
329.133118	62.0
355.546478	11.0
362.091614	11.0
413.708923	20.0
417.21756	11.0
421.256622	11.0
428.339325	11.0
440.806854	11.0
482.727112	11.0
498.59079	11.0
560.244812	11.0
583.272522	11.0
593.038696	11.0
605.15564	20.0
616.646118	11.0
623.13739	11.0
640.523499	11.0
656.457581	11.0
675.082581	11.0
697.348328	11.0
697.895874	11.0
711.48761	11.0
736.504578	11.0
740.243164	11.0
742.175842	11.0
742.466858	20.0
769.062805	11.0
786.548767	11.0
885.391968	11.0
930.518127	11.0
940.182556	11.0
960.926697	11.0
985.917175	11.0
1020.820496	11.0
1036.941528	11.0
1038.580811	11.0
1039.066772	11.0
1051.06958	11.0
1052.108521	11.0
1066.646973	11.0
1077.074951	12.0
1097.812378	11.0
1229.493652	11.0
1290.412231	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228055
PEPMASS=610.292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NIGULDIPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3
INCHIAUX=SVJMLYUFVDMUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228055
SCANS=16572
67.018333	216.651886
70.065201	119.503578
91.053642	1120.939941
120.078888	51.794334
131.085434	90.426758
132.078979	93.312271
140.070724	74.67971
143.085037	131.550735
165.078751	98.173264
168.054291	181.04158
171.096588	76.858398
181.088516	311.966278
183.103668	269.212708
192.063965	28.408957
196.077301	67.912468
208.072754	159.794159
210.076111	161.439499
210.092239	655.62146
211.099426	213.915359
212.052109	54.462662
217.060837	234.167542
225.076218	145.543945
226.08696	1224.5896
238.075592	135.973831
238.159775	32.147831
240.099396	150.175262
241.113571	58.390667
242.081467	115.01516
250.158569	1674.825073
253.07431	52.176064
253.137543	14.750608
254.078293	305.071472
267.092133	333.620728
269.104462	1196.552002
270.100525	59.18737
278.190582	1576.68689
278.202393	115.194771
283.071411	355.536255
284.093323	66.883873
296.201019	8114.298828
298.095703	363.090668
313.082336	77.348038
315.097168	12075.208984
315.122955	89.127205
316.312866	34.681477
373.137939	736.463928
534.843933	40.202934
610.267212	72.247223
610.290466	1893.176514
610.343872	41.929779
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228057
PEPMASS=281.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Val-Tyr [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
INCHI=InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)
INCHIAUX=VEYJKJORLPYVLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228057
SCANS=16574
39.023457	47.069187
42.033802	64.692688
53.038143	41.230679
55.045006	45.509541
55.054337	6705.990723
55.058319	144.252502
55.103802	28.718441
56.049782	248.980438
57.057518	663.856689
57.061779	79.087143
65.038452	25.417698
72.080841	12657.055664
72.088753	128.97438
77.037605	39.68644
81.072945	19.138321
91.054131	1120.274414
91.06414	12.782581
93.071281	39.741646
95.049622	338.832306
95.055664	16.769922
107.049973	90.704689
109.065819	44.023731
118.065918	26.861843
119.05024	499.981201
121.064293	13.858799
123.043747	784.625427
123.052132	61.953785
136.075989	1196.522949
144.043274	46.985649
147.042404	98.055153
165.054123	621.222229
182.082901	207.087646
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228058
PEPMASS=544.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228058
SCANS=16575
41.038799	110.742531
43.018475	308.014282
43.054222	231.729568
44.049931	889.648193
44.054344	54.425949
45.033676	239.982208
56.049183	141.2565
57.035606	122.505379
58.06543	1563.446655
60.044914	1016.319519
67.054337	126.124062
68.050064	177.251404
69.03344	601.928833
69.038193	20.683359
71.049393	1367.565552
72.044456	2823.827393
84.080292	242.281586
85.063248	58.237747
86.060013	10223.171875
86.072113	119.083679
86.68586	20.250067
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87.056717	44.518005
95.049446	516.521362
95.060768	42.422009
102.092163	56.21537
105.032501	53.139771
112.075592	756.112976
113.059921	2542.79541
119.046814	71.004921
121.064445	317.154846
130.086182	2297.314697
131.050797	72.506416
135.044571	509.569824
145.028122	90.857849
157.027878	38.033146
306.051453	54.041412
315.062866	52.406647
317.084747	80.382141
320.067322	148.863937
321.061981	249.246796
321.07608	5248.286621
321.104675	82.192551
322.089569	47.603363
323.100403	31.851131
333.076294	704.940186
337.060181	28.402115
337.071808	218.130814
346.046844	734.620728
347.041992	75.241615
351.086029	191.240311
351.09845	89.125252
361.070923	7069.853027
361.089233	81.862328
361.094116	20.620382
379.081482	1728.790039
379.133545	41.731018
397.091827	94.080849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228059
PEPMASS=432.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1802632-22-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1
INCHI=InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
INCHIAUX=ISQAPFMBJFZOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228059
SCANS=16576
57.070374	107.372795
77.037888	66.008987
91.055344	48.861244
107.049294	38.32774
107.072838	80.081215
119.073067	211.05571
123.043961	5818.324219
123.057594	30.57494
124.154785	28.086185
135.070938	135.992371
171.048752	68.977638
198.058273	3121.827881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228060
PEPMASS=346.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WB-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1
INCHI=InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
INCHIAUX=GYSZUJHYXCZAKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228060
SCANS=16577
37.007259	78.802696
38.012955	91.115257
39.022964	534.068176
39.025658	33.646873
41.025719	66.578102
41.038776	1146.317749
42.034	717.622681
43.017979	148.594482
43.055286	80.290092
44.049732	703.148743
51.022579	163.988037
54.03429	139.684219
55.018288	173.366821
55.054737	322.019318
56.049721	5413.085449
56.054237	206.034561
57.033783	274.242401
57.06937	163.582779
58.029842	59.618587
58.065296	6324.074707
58.074039	121.541893
65.03846	771.081543
67.041939	57.895203
67.053787	612.969299
68.049187	961.366333
70.065025	710.33728
77.038437	3620.396729
77.046799	46.575111
79.016861	58.800518
79.054749	323.381592
80.025688	165.96727
81.033363	1087.530273
81.069	90.322083
82.065178	918.622009
84.080795	10168.479492
84.08812	61.76189
84.096161	126.533516
85.030373	17.816879
85.089645	83.236931
86.059181	230.014954
91.054321	4916.271973
91.714973	45.413082
92.066879	47.103333
93.033409	807.771606
93.047928	37.216541
93.069534	487.963867
94.063393	32.10704
95.012726	117.964088
95.049248	4951.513184
95.059158	46.390591
103.054405	779.80542
103.065285	47.559006
105.043625	84.082695
105.069359	206.214279
105.625679	21.648758
107.011719	52.169167
107.044777	22.171024
107.049133	1836.317871
107.058594	70.688774
108.021187	11.239519
109.028214	3588.147705
109.036057	69.272003
109.064995	220.114975
111.042336	97.697212
115.055847	36.801323
117.06942	128.606018
118.04126	15.479579
119.04937	3422.992432
119.055786	36.87846
121.028259	4778.956543
121.037552	33.940556
121.064186	828.024902
122.040237	31.934536
123.044052	648.236389
123.048958	67.638977
123.080009	30.128105
125.059425	291.396271
131.04805	316.762787
132.080246	80.279526
133.063644	99.052414
134.03653	281.407745
135.043945	481.408051
135.079529	101.035408
136.035553	28.019041
136.051941	511.879791
138.031631	56.866802
138.06662	93.599319
147.044052	587.806885
147.06134	27.350851
148.076599	111.905067
149.059692	2480.268555
149.69957	33.517467
150.090454	37.482853
151.038818	171.32016
153.055649	278.080902
163.075531	69.914078
164.106644	108.824257
165.078171	90.49147
166.061295	30.61084
175.074387	53.379028
175.094696	21.094381
178.082794	50.216461
181.086075	117.310326
192.1017	18899.519531
192.11554	120.84346
194.103775	42.76273
194.213501	21.748079
196.096573	135.356903
238.14064	48.039776
346.157104	23.787397
346.165527	545.419006
346.170807	12.135542
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228061
PEPMASS=554.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ensitrelvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
INCHI=InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228061
SCANS=16578
161.043564	30.076487
373.043793	59.099056
554.098083	27.245338
554.1073	27.756006
556.102478	34.214737
556.109375	62.363972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228062
PEPMASS=532.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ensitrelvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
INCHI=InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228062
SCANS=16579
69.044487	331.55835
96.055679	3032.689209
96.071144	66.099091
111.066437	57.152065
113.083382	250.714142
114.065979	331.669586
119.00843	35.510071
125.019302	46.889732
139.060974	658.498779
145.025803	18448.582031
145.037643	114.914162
145.133881	24.116205
145.33844	16.690046
145.69046	52.258934
146.114151	21.506327
205.022217	49.633904
207.045441	51.986694
213.064713	137.655472
214.07399	289.38501
233.022079	147.979584
249.039902	86.101784
257.100891	56.655357
275.017334	15.625268
283.066589	92.250343
283.080078	4594.922852
284.08847	114.628242
326.066864	34.405281
351.115112	58.697144
351.135742	43.739273
353.0578	42.168011
358.089722	207.033371
377.03952	63.288433
387.091278	46.067684
394.067566	2596.621338
395.835785	12.616677
396.08194	47.92804
420.045746	269.510071
532.113831	153.10408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228063
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3
INCHIAUX=MUMGGOZAMZWBJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228063
SCANS=16580
39.022984	71.272751
41.038837	150.888626
43.018452	291.376495
53.038288	96.211357
55.018318	433.332703
55.054646	374.058228
65.038078	132.200302
67.054657	358.096344
69.033127	55.228104
69.070366	313.465118
77.038857	501.847687
79.054138	1770.571899
81.07003	1735.588379
83.049767	371.643066
91.053825	617.38446
91.065117	15.677362
93.069923	590.865723
94.041374	61.268192
95.048637	155.796021
95.086075	569.445679
97.064758	7525.332031
97.855461	23.455294
98.073334	60.492741
103.053474	85.772675
105.045578	32.765621
105.070442	546.226318
107.047874	36.36232
107.08493	268.694366
109.064888	6201.286133
109.078018	48.949234
109.101669	32.29932
117.069901	78.806671
119.085579	234.325256
121.065582	152.149246
121.102516	56.249428
123.08046	827.603271
128.062271	47.635612
129.069839	90.234001
131.08606	187.290039
133.101959	151.820435
135.117493	62.235695
142.076767	81.745796
145.101532	205.496155
147.117523	191.522888
157.101822	102.446136
159.117569	98.211891
161.135406	42.67968
163.112946	101.966187
171.114822	59.109978
171.119232	34.617474
173.134216	39.667988
175.147217	109.491699
177.126907	27.765778
184.123856	22.231094
185.132156	72.422348
187.147385	100.092667
189.164108	31.950426
197.133179	80.21682
199.146301	111.131752
201.162842	13.127653
211.148682	47.84341
213.164642	58.815544
225.161713	39.75856
227.178864	30.451628
245.19342	35.744728
253.194397	171.19809
271.20285	153.94632
271.210785	62.095898
289.215027	347.442108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228064
PEPMASS=412.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228064
SCANS=16581
37.008228	41.23558
39.024803	57.102425
41.038956	283.921112
45.033379	66.158104
55.018425	1223.204712
55.054214	295.06189
56.049377	60.350498
69.033379	620.517944
69.069992	1701.545654
69.078468	55.088295
70.065567	272.708282
72.0448	303.441711
73.028381	1688.242798
84.084526	66.389854
86.060043	85.101753
89.058624	45.362392
91.054054	106.188034
95.0494	244.187149
98.059998	3189.417969
98.071083	50.678047
99.066956	95.936668
100.038528	660.410828
101.023232	1599.632812
112.07563	251.800919
115.053749	344.628876
152.061432	125.181099
153.067673	57.793747
155.083908	250.830994
165.069733	5921.618164
165.086838	43.755665
166.06517	52.583076
166.07933	159.960373
166.086212	45.993835
166.111298	12.963328
167.019836	15.598619
167.085358	6148.42041
167.098419	63.867241
167.103867	49.29031
169.100418	205.664734
177.069656	208.942612
178.066925	44.399376
178.077484	6401.181152
178.808319	26.510691
181.100952	136.959259
182.091934	66.742416
191.086151	232.308334
193.100998	18256.605469
193.117889	100.920647
193.123856	62.143135
194.07869	17.733181
195.237	19.160366
196.11174	233.744858
205.101639	415.766174
208.120789	38.109516
210.128601	126.844856
211.127747	42.934917
219.119003	92.499008
220.121811	50.659515
221.052094	14.462068
221.119354	41.399464
221.132675	3278.687012
231.116776	449.354736
248.141983	62.19585
249.128082	543.904602
266.106689	49.811089
266.132629	47.787537
266.154297	26584.675781
266.172974	92.570656
267.141998	22.042629
267.753326	17.375927
278.117035	399.135101
278.154907	463.313873
284.162567	36.265671
294.181427	59.242603
295.169861	66.77372
302.118591	82.819038
320.16568	525.052612
330.148224	100.977028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228065
PEPMASS=434.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228065
SCANS=16582
193.102051	173.829483
334.177948	1151.822632
434.194733	987.383423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228066
PEPMASS=386.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228066
SCANS=16583
44.049778	168.395859
45.058262	123.751915
46.065311	455.987762
58.06538	3913.103027
58.074226	76.3256
72.080406	158.823502
100.111839	755.054993
104.062531	72.837372
112.112007	152.414429
116.057854	65.226891
117.071152	296.205688
128.060989	348.387665
131.087204	69.959419
132.056351	99.720863
133.063782	196.837509
141.069534	172.384964
142.074768	62.762897
145.064789	229.091629
146.072418	493.573853
152.061111	2094.364746
159.080231	198.32283
165.069595	1821.79895
167.049652	17.894613
167.064331	103.03244
167.071594	152.762924
167.085648	97431.46875
167.100998	863.483948
167.229202	62.009216
167.394806	46.470428
167.460464	95.232338
167.468018	51.2589
167.705048	11.840259
167.925888	54.417194
167.971909	14.941642
168.011124	14.303582
168.045197	19.211973
168.109131	41.766891
168.16127	25.899071
168.198563	36.939201
168.259369	23.030233
168.332932	13.604493
168.470383	17.929634
168.634964	22.782461
173.096268	77.784691
174.101074	149.424194
218.152756	199.045029
219.16185	3681.275879
219.172668	107.094833
386.248169	5298.069336
387.272675	35.875942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228067
PEPMASS=369.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS027475280 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1
INCHI=InChI=1S/C18H22N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-17(21)19-18(2,3)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H2,19,20,21)
INCHIAUX=PCRHYLURIWMQSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228067
SCANS=16584
81.07151	98.69371
194.025635	246.967361
369.126465	85.965172
369.264557	244.733109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228068
PEPMASS=347.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS027475280 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1
INCHI=InChI=1S/C18H22N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-17(21)19-18(2,3)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H2,19,20,21)
INCHIAUX=PCRHYLURIWMQSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228068
SCANS=16585
55.054176	479.179626
65.038483	683.142334
79.057358	105.368378
91.001907	28.901155
91.054276	25967.3125
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105.069771	1011.029358
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119.060226	1856.758057
133.100418	352.654938
155.016266	2486.344727
172.042282	417.676147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228069
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00016228069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228069
SCANS=16586
83.029495	324.0
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383.276733	280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228070
PEPMASS=409.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PSGAAPLEWMOORI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228070
SCANS=16587
86.095772	296.483185
98.986336	272.123474
124.999886	503.71994
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228071
PEPMASS=387.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=PSGAAPLEWMOORI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228071
SCANS=16588
38.014828	34.820858
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217.159424	232.964508
223.148102	75.853539
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235.14798	32.518002
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239.142502	100.354286
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243.176453	116.559204
245.186417	108.481606
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257.154236	391.660492
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283.204285	319.367798
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303.230316	95.854248
309.221344	458.397797
327.235077	440.091064
387.253418	67.349281
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228072
PEPMASS=542.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDDO-Im [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ITFBYYCNYVFPKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228072
SCANS=16589
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228073
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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304.154144	3367.041504
305.177582	19.372225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228075
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290.174957	30666.929688
290.194366	76.442009
291.193848	52.761345
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228076
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COLLISION_ENERGY=N/A
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77.037819	78.786598
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VRQVVMDWGGWHTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228077
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23.471306	31.335447
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314.14212	52.387512
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SVJMLYUFVDMUHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228078
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016228079
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END IONS

BEGIN IONS
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404.261841	205.054794
404.293457	449.299408
418.272064	135.948471
418.305389	267.38028
428.294891	3768.843994
446.305695	19190.501953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228081
PEPMASS=544.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(=O)CO)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3
INCHIAUX=AOJJSUZBOXZQNB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228081
SCANS=16598
39.02248	37.453266
43.055176	81.41674
44.049648	615.323181
45.03371	50.743904
49.028469	25.435192
56.049057	66.361649
57.033051	19.766216
57.070316	54.388294
58.064919	670.049194
60.044655	533.451965
67.053169	170.039032
69.033318	546.611694
71.049103	1093.987549
72.043938	2473.257568
72.057053	34.533489
72.846725	18.751173
84.081589	87.436043
86.060005	7277.027344
86.857918	13.123117
87.067253	94.16655
94.065132	33.580219
95.049973	434.439941
104.073509	21.162132
112.076233	278.267029
113.059647	1344.027832
130.0858	1485.412476
130.104126	59.984661
131.050354	47.921814
135.044952	329.066803
145.027679	71.519676
247.096344	26.928118
293.080048	25.435644
304.130981	13.592733
305.074982	51.781174
306.052948	100.44381
315.064362	14.198706
321.076813	3951.950684
322.069733	55.505489
323.09314	47.720924
333.065247	34.285896
333.076202	484.961426
337.071686	49.895748
346.046509	459.665466
346.056732	81.495224
351.084076	204.611771
361.07077	4210.79248
361.092224	164.675339
364.059113	36.913982
379.081726	1052.318726
397.093597	37.758152
426.127319	16.036224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228082
PEPMASS=432.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1802632-22-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Oc1c(O)ccc(CCC(C)(C)N2Cc3c(cc(S(C)(=O)=O)cc3)C2)c1
INCHI=InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3
INCHIAUX=ISQAPFMBJFZOLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228082
SCANS=16599
28.083483	29.820677
77.037819	40.94751
78.984703	90.841026
92.062721	141.316391
107.048859	101.355331
107.07251	45.07114
107.084938	93.048233
118.065407	38.486416
119.071404	250.258453
123.043808	6096.319336
123.053688	56.366962
135.067734	61.548481
151.061066	16.55595
169.029861	56.377167
171.04628	118.911682
198.058075	3027.528564
198.072983	22.948709
198.093552	38.330528
200.051437	154.732651
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228083
PEPMASS=368.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WB-4101 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1
INCHI=InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
INCHIAUX=GYSZUJHYXCZAKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228083
SCANS=16600
80.947464	17.69249
176.044388	124.593376
185.085999	15.913508
211.062088	20.69125
245.098328	17.293026
260.120483	23.785299
368.146515	458.201263
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228085
PEPMASS=346.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=WB-4101 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OCCNCC2COc3ccccc3O2)c(OC)ccc1
INCHI=InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3
INCHIAUX=GYSZUJHYXCZAKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228085
SCANS=16602
27.182856	27.450287
36.306366	13.304324
39.023186	602.854675
41.02668	23.574247
41.038673	865.884094
42.034027	544.07489
43.018299	172.431046
43.054688	149.073929
44.049576	671.337158
51.025017	58.859886
54.03368	251.330017
54.312984	23.277168
55.018303	240.880814
55.054371	257.010956
55.979336	31.432411
56.049671	4374.345703
57.033932	237.908447
57.070156	209.965622
58.065109	4405.779785
58.071335	22.656128
59.060844	34.21846
61.620369	32.934296
62.177109	25.323183
64.614067	18.724695
65.038818	424.451111
67.054131	395.002502
68.049217	559.62146
70.064613	696.553223
77.038589	2964.624023
79.055336	276.359161
81.033501	996.903015
81.071434	107.718636
82.065521	541.93219
83.087654	22.10791
84.059814	33.301033
84.080734	9551.05957
84.088989	130.345963
84.096794	29.005894
84.442253	13.009805
86.061249	39.94949
91.054436	3599.826416
93.03373	478.440948
93.069641	437.834015
94.857933	76.509094
95.049255	4021.265869
95.057907	54.110405
95.064064	114.906807
103.054382	978.2547
103.061455	25.191147
105.033295	58.982815
105.043808	73.665276
105.069405	166.664642
107.049217	1122.766968
108.020218	86.498047
109.028076	2621.210693
109.03949	147.780594
109.065033	117.019135
109.606628	28.755001
110.036484	85.802109
116.049408	39.203239
119.049141	2050.422363
121.028084	4079.20752
121.064407	1292.723877
121.802467	11.845808
122.037079	61.187962
122.096268	62.510368
123.044075	419.200928
123.081337	45.983788
125.059418	125.949982
131.048401	187.235504
132.080154	44.000004
133.06366	47.520443
134.036423	166.907043
134.059952	127.127045
136.051956	395.060364
147.044083	542.421875
148.075775	47.839043
149.059265	2328.335938
150.071823	66.147881
151.037643	30.801479
152.043274	53.154438
152.945145	24.786581
153.05571	182.533356
162.091476	26.136633
163.075974	108.082787
164.105331	54.120995
166.061752	19.447504
178.08699	130.569962
181.0867	46.204437
191.902039	10.410791
192.101715	16537.957031
192.119583	110.124023
193.09549	10.482895
193.567139	11.714212
194.103928	19.484337
346.164398	438.30069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228086
PEPMASS=532.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ensitrelvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
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INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228086
SCANS=16603
69.045616	259.689209
96.055649	3686.356689
113.08329	109.927254
114.065804	140.435593
138.052856	93.492546
139.061401	636.575562
139.070419	59.451931
144.931488	22.527916
145.025909	15960.989258
145.041	24.615543
145.846344	12.207348
146.002808	26.218273
146.036926	106.456665
146.06366	27.347876
181.042084	102.286148
213.065857	125.693779
214.074722	312.311584
233.022095	55.678928
249.043289	208.568726
257.099854	56.159454
258.098907	48.737999
276.028198	147.497147
283.081085	4161.505371
352.123596	171.099594
358.086578	278.758759
387.09314	66.381996
394.068939	2860.317383
532.127808	205.137146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228087
PEPMASS=554.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ensitrelvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cnc(Cn2c(=O)nc(Nc3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
INCHI=InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
INCHIAUX=QMPBBNUOBOFBFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228087
SCANS=16604
395.039642	26.812759
511.090881	11.236821
555.107666	29.857185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228088
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=testosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3
INCHIAUX=MUMGGOZAMZWBJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228088
SCANS=16605
39.023846	118.51107
41.038925	327.327637
43.007027	12.209134
43.017879	585.744873
53.038784	120.841911
55.017937	445.068573
55.023464	35.604691
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64.099609	36.098419
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157.099426	96.731461
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161.131516	73.00235
171.118134	88.556755
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187.147766	208.469055
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197.134659	84.785133
199.148956	126.30407
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213.163116	48.719887
219.171051	61.572166
227.179825	16.769211
253.194763	367.132935
271.207306	181.850082
289.211151	108.938927
289.21756	334.131622
851.705139	35.026691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228089
PEPMASS=386.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-070 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCC1CCc2c(ccc(OCc3ccc(-c4ccccc4)cc3)c2)C1
INCHI=InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3
INCHIAUX=SETMAZMOXYOEJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228089
SCANS=16606
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168.244247	31.358242
168.329987	31.314594
168.44165	32.563042
168.67865	18.979519
168.707382	24.734707
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169.338654	11.672628
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173.094849	153.03598
174.103745	83.958969
218.155334	160.520782
219.161377	4081.836426
219.191986	22.709106
386.247314	5829.833984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228090
PEPMASS=434.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228090
SCANS=16607
181.072739	23.290083
193.100739	111.519897
334.177338	855.289062
434.195343	977.221741
435.230164	23.250334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228091
PEPMASS=412.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AHU-377(Sacubitril) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O
INCHI=InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=PYNXFZCZUAOOQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228091
SCANS=16608
35.121143	33.062702
38.016682	47.314163
41.039047	281.802765
43.018009	24.976185
43.054939	53.230217
45.03447	280.689331
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72.044281	337.072968
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100.039291	568.145874
101.023102	1731.755493
112.077675	156.923752
115.05407	81.410721
127.056908	38.386707
152.064087	101.074783
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165.070007	4888.475586
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167.075256	25.886766
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168.103485	50.790497
168.243011	23.218075
177.069809	65.649651
178.077454	4997.868164
178.090347	92.476517
179.0952	40.168823
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190.075729	41.327488
191.085693	168.503281
192.08429	64.340401
193.10112	15196.212891
193.11853	25.149691
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194.074036	43.993031
194.337662	15.174134
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198.112	17.035507
205.077377	50.077057
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208.112396	71.353226
219.116669	54.682976
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222.587601	22.408045
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248.1418	99.336678
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266.06366	32.362728
266.153839	22618.787109
266.172821	39.544197
266.626099	10.078943
267.172607	41.791759
278.118164	535.509277
278.154663	432.057922
320.165192	432.160126
330.14798	52.815506
348.158234	81.463371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228092
PEPMASS=347.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS027475280 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1
INCHI=InChI=1S/C18H22N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-17(21)19-18(2,3)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H2,19,20,21)
INCHIAUX=PCRHYLURIWMQSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228092
SCANS=16609
55.054237	273.906769
60.041016	15.632259
65.03878	604.857483
77.038528	72.742325
79.980766	160.019531
90.987579	99.68898
91.054237	29272.087891
91.06498	245.08992
91.331787	13.700177
93.069221	112.033241
105.069557	1258.456787
109.06501	634.081421
119.059547	1274.728882
133.10112	496.468964
155.016159	3098.626709
172.044785	104.935486
173.046448	75.87101
215.046341	146.709808
1037.294312	12.836288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228093
PEPMASS=369.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS027475280 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(S(=O)(=O)NC(=O)NC(C)(C)Cc2ccccc2)cc1
INCHI=InChI=1S/C18H22N2O3S/c1-14-9-11-16(12-10-14)24(22,23)20-17(21)19-18(2,3)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H2,19,20,21)
INCHIAUX=PCRHYLURIWMQSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228093
SCANS=16610
194.023514	275.388275
369.124542	108.996834
1106.226562	10.46672
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228094
PEPMASS=387.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Medroxyprogesterone acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
INCHI=InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3
INCHIAUX=PSGAAPLEWMOORI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228094
SCANS=16611
43.017918	2096.397461
55.017422	385.446198
55.054596	1235.948853
59.049854	306.28833
67.053909	1981.385376
69.03334	476.08374
69.069733	747.078308
77.039078	904.67981
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85.065376	81.421165
91.053947	1570.900757
93.069733	2264.861084
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95.049019	616.10022
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96.969795	56.976479
97.064575	13556.657227
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99.081879	167.756653
105.07019	3246.308838
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111.080917	659.743042
117.069565	703.926086
119.085564	2392.42041
121.100914	721.639709
122.822189	41.802921
123.08033	16516.199219
123.095398	97.112167
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189.162094	201.89296
191.140076	343.113739
195.11676	175.415512
197.132004	353.815582
199.147583	451.494293
201.126892	107.566902
201.166107	209.11586
203.14328	285.889496
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209.131195	203.395096
211.147232	381.868408
213.16272	315.236053
214.135284	1652.412354
216.144272	79.518814
216.360535	30.792624
217.158768	252.186172
225.165237	493.037872
226.176743	55.252789
227.139343	24.562025
227.180573	430.976379
237.163239	88.96804
239.142532	87.008514
245.191406	151.515167
256.178894	65.825928
257.1539	312.632019
257.191345	60.775826
265.193665	268.736206
267.210114	1792.265991
269.190918	462.660614
283.204041	434.817535
285.222382	2250.928711
303.231598	320.193848
309.213501	154.86467
309.222107	645.326416
327.231598	847.213989
387.253693	66.415817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228095
PEPMASS=295.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228095
SCANS=16612
43.018471	351.852997
46.029961	65.311569
70.028442	752.743164
77.038078	251.512878
79.054253	74.429489
88.039207	414.165131
91.053757	1137.633057
93.071182	533.474609
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103.054329	1074.392578
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120.081062	4469.138184
121.064644	549.75769
130.06456	544.714661
131.049652	87.131912
157.062988	107.402328
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172.073395	163.263748
175.087616	218.651688
190.086426	124.195854
200.07222	170.346802
277.168762	91.059418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228096
PEPMASS=325.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
INCHIAUX=LOUPRKONTZGTKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228096
SCANS=16613
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325.191406	43480.867188
325.207764	46.210369
326.179382	176.525726
326.396271	10.796854
326.702362	44.061485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228097
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228097
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230.117233	194.249985
236.08371	146.624741
237.091995	206.394455
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238.125458	231.408615
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250.098816	136.397263
250.121597	197.519409
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252.113892	160.742462
252.13768	254.111221
253.123367	269.608429
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266.117126	387.559845
267.124969	1713.50293
268.132965	16723.335938
269.124512	163.296219
279.137054	290.124695
280.133209	1639.559204
293.144714	350.422882
294.148834	438.006592
294.183807	934.289551
306.151459	271.350861
307.157196	245.059372
322.181	87821.234375
322.202423	1998.427368
340.191071	7452.413574
340.205994	171.991272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228098
PEPMASS=387.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MEBROFENIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(Br)c(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1
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INCHIAUX=MHPZZZZLAQGTHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228098
SCANS=16615
42.034199	179.301056
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56.966103	15.921021
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60.044548	306.61615
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183.065781	11.550883
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212.006195	26.639038
214.022003	22.699724
226.01535	11.731079
226.022949	357.849487
228.01564	67.667732
255.120041	42.001148
283.037933	22.193178
283.045624	124.816788
285.041168	109.287582
292.125854	11.95203
297.060028	10.142014
341.052734	84.274284
387.232208	10.742331
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228099
PEPMASS=326.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1
INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228099
SCANS=16616
37.007538	50.371151
39.023224	316.146423
39.025242	123.466858
41.038841	517.840881
43.054424	1221.777832
55.017643	745.537231
58.065273	370.127533
60.081173	309.171478
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91.016968	78.194565
91.05407	16305.28125
91.06424	236.906113
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102.127808	574.162415
103.054329	657.216553
105.04306	129.115417
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105.069351	919.844116
107.04866	759.279419
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114.127174	291.201416
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121.064667	18004.496094
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132.057098	1601.483032
132.832916	30.907635
133.101562	227.05661
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141.06926	941.210693
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147.08046	13898.080078
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153.070648	550.027588
154.077118	1269.278076
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165.069153	311.350586
167.085449	116.39312
169.101761	638.053467
178.07695	526.163879
179.085281	1846.229004
181.065659	474.969452
182.072723	2817.415039
189.129135	121.809288
192.091782	66.106468
195.078735	190.710556
197.095932	11140.308594
197.112061	37.821125
223.111206	109.003189
225.128067	520.155151
225.894592	15.732783
239.143616	564.712585
242.155182	252.579193
282.185455	414.624786
284.200745	13711.779297
284.213867	24.67868
284.222961	153.55925
289.239624	23.739733
326.247437	11861.774414
326.272461	83.602303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228100
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esculin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228100
SCANS=16617
43.017284	192.33046
57.033718	197.433975
61.02877	254.331573
69.033768	765.74762
71.049278	76.49762
77.038567	302.165955
79.05426	154.761093
81.0336	244.411652
85.028366	574.996277
89.03875	442.014862
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97.027748	359.621887
105.03273	532.791382
109.027702	125.67057
117.032913	64.412102
123.044037	6015.155273
123.053886	94.034096
133.028381	4359.993652
133.041031	108.527245
135.043716	353.693451
151.038742	508.803345
179.03389	12911.603516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228101
PEPMASS=352.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bisegliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C12CCC(NCC(=O)N3CC(F)CC3C#N)(CC1)CC2
INCHI=InChI=1S/C18H26FN3O3/c1-2-25-16(24)17-3-6-18(7-4-17,8-5-17)21-11-15(23)22-12-13(19)9-14(22)10-20/h13-14,21H,2-9,11-12H2,1H3
INCHIAUX=AKFNKZFJBFQFAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228101
SCANS=16618
41.038898	62.464363
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103.055954	30.23048
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111.04422	1186.633545
111.056488	74.171829
111.079666	90.97068
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115.05381	87.646706
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119.060616	454.285614
125.096992	576.922363
135.080002	4603.688965
139.076248	698.94397
145.076904	3656.487061
145.093094	41.113659
153.090805	1012.967468
153.127411	414.295654
181.122528	2787.129639
182.131241	29.814329
210.148758	2982.023926
352.202576	1133.671631
352.21814	46.946453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228102
PEPMASS=374.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228102
SCANS=16619
42.033607	124.441353
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51.022591	212.938034
55.017467	171.411621
55.054001	117.186493
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65.0382	210.056366
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216.139511	161.603821
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232.133087	2578.85376
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326.155151	77.690849
328.173096	86.56562
340.170227	166.177109
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341.178955	1598.284912
356.202301	45743.105469
356.226105	317.385986
374.212158	1111.398682
375.222565	157.61322
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228103
PEPMASS=427.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ripisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1
INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228103
SCANS=16620
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399.193115	4160.564453
399.224609	70.714378
400.207458	14.702234
428.203033	61.102062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228104
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228104
SCANS=16621
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356.090057	61.314892
376.096039	2296.220215
399.07486	248.048737
418.144196	242.810486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228105
PEPMASS=379.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mefloquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1
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INCHIAUX=XEEQGYMUWCZPDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228105
SCANS=16622
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379.124359	14837.586914
379.147949	75.533394
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228106
PEPMASS=533.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
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INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228106
SCANS=16623
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228107
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
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INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228107
SCANS=16624
38.963692	165.577133
544.796204	10.678647
573.157288	53.25877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228108
PEPMASS=555.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
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INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228108
SCANS=16625
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266.057861	11.792986
267.042725	45.742928
290.058289	245.560715
292.068451	83.33799
292.075623	150.672241
303.061249	37.340683
306.088257	320.958771
318.050568	332.118439
322.083557	1599.733154
323.095947	33.387424
324.077881	33.226566
329.146698	145.176727
335.078461	463.039124
336.064301	169.908401
336.078674	19.027777
349.091705	107.541481
350.078217	457.435822
363.063385	26.359844
367.091278	30.840557
367.105316	1023.475708
367.125916	37.921097
368.08963	368.745178
438.128204	35.599438
447.130737	14.581093
449.164978	24.017508
466.158661	41.30479
473.123413	47.929512
481.189484	22.801483
491.135468	41.455471
491.140594	103.993286
493.147186	45.302849
493.153442	52.623398
494.149292	56.910248
505.150848	217.933807
506.160889	77.452415
523.162476	1032.403442
524.170776	11.595102
525.151428	19.485495
525.176697	37.888016
525.189514	42.143852
527.197754	99.084045
537.17688	763.194519
538.173523	88.88678
538.188843	24.497065
555.188416	3984.9104
555.213135	43.155991
556.22876	40.77499
557.183655	116.771988
558.103027	11.677196
940.508362	20.668835
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228109
PEPMASS=275.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3
INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228109
SCANS=16626
38.015999	34.282707
39.022762	282.188141
41.038986	179.357101
43.018291	405.528107
43.053608	71.165771
50.015038	55.031742
53.038761	394.146088
55.01807	422.904022
55.054329	1727.153442
57.032921	125.345314
57.069878	25.067987
65.038513	486.582489
67.017387	75.222313
67.054199	1815.871948
67.061485	71.921143
69.032913	132.306107
69.069771	273.323059
71.048477	87.342331
74.523811	20.996866
77.038399	1960.342407
77.046326	81.643272
79.054298	5078.584961
79.062881	128.676651
80.262489	37.123608
81.033089	56.863297
81.056709	20.470522
81.069801	5425.109863
81.079002	167.065308
83.049019	4875.680664
83.059593	63.301815
83.085182	54.631897
85.06353	55.176453
91.054054	4183.049316
91.06781	20.635445
92.064194	83.784523
93.033936	63.95575
93.069702	3719.727783
93.079666	98.937004
95.049568	198.121399
95.085373	1713.161011
97.06456	404.862762
103.053566	276.810059
105.043777	99.160278
105.069511	3470.424561
105.078789	40.727806
107.04879	1466.568726
107.08548	1110.55896
108.049805	26.455179
109.064682	9282.085938
109.071999	105.537361
109.080696	10.159911
109.100899	401.068542
109.108101	36.83802
109.753212	10.931585
110.080887	20.139219
111.079582	307.901459
115.054443	223.223282
117.069267	1065.876831
119.085281	1521.862549
119.096191	46.431568
121.065079	284.360718
121.10154	900.867249
123.080124	591.774414
123.115585	36.970615
128.061874	405.726562
129.070053	865.034729
130.084137	31.596878
131.084991	913.407837
132.055679	28.233242
133.064758	193.018524
133.100891	1075.126465
135.073212	15.788709
135.079422	581.701721
135.084885	64.172585
135.116531	579.205566
136.096527	28.639994
137.097672	57.790108
141.069656	221.822876
143.08493	647.85199
145.101059	2090.830811
147.080429	179.318115
147.116379	1057.974731
149.095947	591.046509
149.131897	473.484131
153.127075	53.777424
155.08519	249.296356
157.101883	562.2005
158.110764	39.883636
159.082123	51.828449
159.117294	384.295135
161.095505	587.062134
161.132553	258.820618
163.111969	649.046448
165.128433	36.785362
169.096161	80.079872
169.102585	149.251663
171.117615	406.079803
173.132111	235.169891
175.111771	277.198364
175.147491	169.094421
177.127197	67.433876
182.109116	16.460917
183.116547	379.241425
185.133118	417.862366
187.111832	161.11055
187.148254	800.133667
188.126282	36.247864
197.132538	439.153412
198.141144	26.478018
199.148376	752.000732
199.158234	85.773384
201.12735	224.292221
201.133636	43.927341
201.164734	39.356316
203.143539	467.902039
210.140991	23.185566
211.146912	270.459198
213.163788	415.575836
214.132202	49.024521
215.14267	101.593063
215.179642	101.747108
224.15596	30.778517
229.193268	58.577744
231.175476	454.69101
237.166763	32.13895
239.180313	1223.713013
239.20607	12.408967
242.167953	42.655781
257.190918	1098.452393
257.203705	13.351123
275.199585	1191.007324
275.206543	51.868324
276.206757	171.389709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228110
PEPMASS=429.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228110
SCANS=16627
28.508884	11.0
85.028641	99.0
108.542259	39.0
112.085495	20.0
123.079269	105.0
163.695587	11.0
241.522842	11.0
254.039871	264.114929
254.048462	151.885071
254.770462	37.0
255.129089	84.0
340.288757	11.0
389.087494	86.0
427.259033	82.0
656.519165	11.0
697.726501	11.0
999.510681	11.0
1107.068115	11.0
1118.9729	11.0
1215.779663	11.0
1262.461426	11.0
1289.953735	11.0
1296.595947	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228111
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228111
SCANS=16628
39.778809	33.884205
79.053337	59.143391
91.053391	77.674919
92.025902	68.021332
93.057213	414.583557
94.040817	285.661041
107.048828	200.16301
108.079506	39.267368
120.044601	805.321411
121.028633	57.64809
121.052162	3053.163086
121.061562	40.126808
121.071274	33.551067
123.043022	81.299683
133.051239	164.499069
136.05159	49.633068
136.074722	787.572754
145.052032	56.337955
148.038528	50.818981
149.047455	4342.560547
149.054733	61.641243
149.061859	99.009636
161.045212	85.998238
162.054276	32.725327
164.070969	380.317596
188.032867	64.022453
189.039993	41.683453
217.036774	11158.741211
217.056366	69.406548
218.029175	28.352728
218.050934	27.981127
231.918808	17.168058
231.942368	12.150101
231.971329	24.037706
232.011536	10.335641
232.042374	106.117958
232.060852	73722.804688
232.07872	859.95813
232.087326	14.725695
232.504272	53.00132
232.512955	42.13306
232.748596	30.778221
232.993149	43.505699
233.291809	10.403247
233.30571	16.361755
233.321365	22.634237
233.340942	12.693792
233.362457	28.653997
233.417572	29.106623
233.458939	19.300987
233.500351	21.008396
233.515854	14.942735
233.576477	10.475724
233.607956	10.538742
233.639175	10.173403
233.88208	16.838076
233.889221	11.164499
233.956772	12.018826
233.968292	12.608251
233.993286	17.77989
234.133636	14.568686
235.045044	135.02449
250.069122	280.44162
251.074554	23.237843
407.888184	12.608251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228112
PEPMASS=475.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-85-8501 Racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3
INCHIAUX=YAJWYFPMASPAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228112
SCANS=16629
58.028618	168.91597
78.984161	372.93338
97.065102	51.243164
123.078545	50.421139
128.047302	82.731346
145.025131	472.70047
173.033844	43.691837
179.057526	65.89537
186.052414	2444.769775
192.011749	104.911354
237.061905	735.441223
288.081024	86.934509
298.076569	106.595016
299.085419	1112.641235
312.089447	78.798714
318.086609	183.587158
319.089661	374.39325
322.066956	60.23402
324.07309	131.742828
338.089386	527.302002
377.063599	79.42038
391.073914	246.462784
398.075134	614.687561
416.064667	104.271568
418.083191	6863.632324
418.11145	118.393082
418.172394	32.225212
419.998627	21.096125
421.227234	22.217934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228113
PEPMASS=295.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228113
SCANS=16630
70.028839	756.511841
91.054482	1099.374268
93.069748	327.918243
103.054108	1153.249634
120.080933	3002.231689
129.07193	104.749107
130.063507	204.101608
175.087189	230.339035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228114
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228114
SCANS=16631
37.007626	254.0
39.023167	614.0
42.035378	503.0
53.038826	1450.553223
54.034466	240.0
55.017849	473.0
55.05447	32584.0
55.06308	249.37886
56.048588	366.0
69.033745	240.0
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77.038223	479.0
79.054001	971.0
80.050079	1215.904053
81.069298	422.0
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84.080872	379.0
91.05397	783.0
93.070625	271.0
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96.080574	583.0
103.052422	350.0
105.070099	873.0
106.06488	1089.501221
108.080399	434.089294
109.062912	465.0
115.053474	985.380981
117.070343	1332.0
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120.080849	734.0
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129.070114	428.0
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131.049377	542.0
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132.080887	1629.754395
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137.059647	1878.001953
141.070648	623.0
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144.080475	2159.872803
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146.036392	560.0
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152.060944	293.0
153.068253	325.0
154.065201	415.0
154.075943	377.0
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157.064774	337.536682
158.096802	1783.930908
158.104248	464.069061
160.051514	345.0
161.060455	1151.0
165.07016	1016.0
169.064575	293.0
170.097122	336.0
171.106537	452.0
173.057922	371.5625
175.07402	533.444458
178.07814	460.0
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180.095169	482.090637
181.101273	382.0
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182.096603	424.0
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184.11055	502.42688
190.077133	413.0
194.071625	316.0
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195.115692	267.0
196.075806	250.0
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197.096039	774.204956
198.126785	563.0
199.136139	2087.725098
200.068939	399.0
201.089386	307.0
207.079666	408.591339
208.088074	384.074066
210.091263	269.0
211.07576	563.691956
213.090988	1046.807007
223.109619	296.0
224.10524	334.0
225.091187	3051.573975
225.120438	336.744202
226.087112	830.368408
227.108002	331.806702
229.109772	685.0
230.119064	410.0
235.092148	278.0
235.110687	287.0
236.107346	378.0
237.092407	273.0
238.097778	368.0
238.124176	255.0
239.092453	250.0
239.106003	369.0
240.105255	520.081116
240.139587	382.912598
241.124603	448.0
251.106857	501.164398
252.101456	1080.64624
252.112228	572.353699
253.123383	727.0
254.114716	516.0
265.109863	285.0
266.118774	1339.718018
267.141418	262.102478
268.133362	25139.0
279.138794	309.0
280.133453	1361.270142
293.135651	292.0
293.145264	537.0
294.141083	356.142181
294.149811	354.857819
294.185669	1271.176758
295.193604	324.0
307.155121	344.149994
322.181152	111807.0
322.202881	3763.0
323.169983	352.0
324.179535	406.0
340.190674	9015.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228115
PEPMASS=326.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1
INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228115
SCANS=16632
37.008099	67.365089
39.022972	160.967316
41.038998	262.082916
43.018963	126.546844
43.054588	461.868927
44.049816	145.074051
44.561104	27.656204
51.023159	64.226448
55.017944	460.763916
58.065395	118.447212
60.0812	127.52227
65.038277	333.180328
65.100655	11.393716
69.032906	305.667877
69.06781	17.300625
70.06559	120.727211
72.080513	1415.877075
77.038567	1941.457031
77.045067	62.843201
79.054626	193.898285
81.032288	42.169399
86.095726	178.160187
91.04509	10.594531
91.05426	9721.292969
91.062378	38.929512
91.067139	16.770538
91.070877	48.920967
91.117867	14.317105
91.583717	11.877563
92.063675	36.544312
92.63015	12.779654
93.069862	2220.348145
93.082146	13.311016
93.651001	11.527834
95.049271	47.33176
102.127785	298.805023
103.054237	427.416504
105.033859	82.348938
105.044151	31.664274
105.068604	396.648773
105.076347	25.258125
105.082748	30.984531
107.048325	504.12323
109.066505	75.427307
115.053947	2145.276855
116.063416	85.230446
117.061417	35.84808
117.069969	4045.731689
119.05983	235.162872
119.085472	5314.800781
119.092941	65.490562
119.489006	10.0646
121.056175	54.712505
121.064842	10467.620117
121.072952	54.430435
121.71862	10.750757
121.847023	12.603846
122.878296	15.561192
128.061295	178.888062
129.070129	760.077759
131.050674	82.920921
131.084106	178.961838
132.056274	862.865356
132.063736	48.792561
132.07193	26.616865
133.09993	85.628181
135.079605	69.65892
141.070084	556.76062
145.064285	66.429268
147.080292	7849.842773
147.092026	32.019684
148.088989	43.1082
152.062119	184.158936
154.07753	666.03833
155.089157	65.051338
160.107925	16.953127
162.127533	34.542019
163.110489	121.126427
166.075882	28.097019
167.084076	201.404572
167.089737	44.230221
168.056686	62.226105
169.10228	495.364197
169.112259	32.863297
178.077026	329.53775
179.085419	896.134705
181.064789	348.695923
181.083847	21.753082
181.101212	83.039665
182.072525	1744.038818
183.093521	30.845182
189.126495	22.837885
189.845245	16.61397
192.090622	48.402821
195.079819	148.503433
197.095978	6664.612305
197.112549	24.50865
197.134903	12.397935
198.094696	47.442837
198.260971	15.916467
207.118042	107.770004
209.095108	38.86467
224.115204	38.163204
225.127625	385.620544
239.143845	249.621841
240.150269	41.604218
242.155502	283.567535
243.15239	24.93223
268.169922	65.355225
282.184601	143.141022
284.201324	7230.786621
284.212982	13.230695
284.226196	14.055916
284.367432	23.607279
285.220856	86.67305
285.415405	10.562739
285.599457	11.890227
326.207764	26.633392
326.235596	57.143642
326.247986	5466.355957
326.260986	107.142982
326.268677	69.714233
327.225098	17.986069
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228116
PEPMASS=475.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BAY-85-8501 Racemate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C#N)C(c2c(S(C)(=O)=O)cc(C#N)cc2)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C22H17F3N4O3S/c1-13-18(12-27)20(17-8-7-14(11-26)9-19(17)33(3,31)32)28(2)21(30)29(13)16-6-4-5-15(10-16)22(23,24)25/h4-10,20H,1-3H3
INCHIAUX=YAJWYFPMASPAMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228116
SCANS=16633
78.984894	170.370773
186.053391	159.834427
299.087952	302.565399
319.091797	247.062225
418.08429	1267.635132
1055.596069	10.609423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228117
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esculin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228117
SCANS=16634
45.033852	111.220375
51.024002	59.002502
53.038822	187.196274
55.019188	92.808731
57.033833	209.682739
68.99778	180.237442
69.033592	445.772583
77.037827	101.987946
81.033409	258.980438
85.028297	679.651123
89.038094	318.779633
91.038567	88.094383
95.049942	98.740959
105.033272	186.687286
109.02858	102.273598
117.032501	357.181702
123.043762	4388.180664
133.028229	3900.498779
133.565033	17.670685
135.044006	313.924622
151.038712	744.569702
179.033661	12079.654297
180.057205	46.97089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228118
PEPMASS=325.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
INCHIAUX=LOUPRKONTZGTKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228118
SCANS=16635
41.038887	911.077026
44.049915	929.145264
53.038628	2261.900146
55.054554	2648.068848
67.054558	1892.304688
77.038841	1325.673584
79.054131	9743.591797
80.048843	1501.58606
81.070061	8294.664062
82.065109	2408.536377
84.081688	292.417389
108.080429	1941.175903
110.097023	977.713867
124.075127	33.130184
124.110184	531.171021
136.112839	636.52301
143.072174	1104.574951
145.051453	833.981262
154.064667	563.238708
159.067581	1256.701904
160.075684	5144.953613
167.073044	265.722168
172.064987	268.247589
172.075684	5759.478516
174.055191	516.243469
184.07547	2760.060303
186.092133	2374.528076
210.093399	889.136047
213.103043	89.280792
214.087509	350.924103
220.078751	68.178246
250.12262	241.886734
253.13205	2780.168945
264.138458	1503.966064
266.151642	221.835373
278.153564	821.004272
279.150146	1957.040771
282.145599	357.382935
307.181061	9785.085938
325.191315	20679.066406
326.221436	163.942902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228119
PEPMASS=374.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228119
SCANS=16636
42.035236	74.43821
44.049667	157.514725
51.023193	52.150368
55.05418	161.687622
56.049873	297.609802
67.040588	46.052162
67.053978	287.635071
77.038956	1266.978882
79.053856	103.790627
80.04985	119.337486
82.065491	704.372375
91.053726	699.652161
93.068443	113.552345
94.064713	305.624878
96.075951	64.211067
96.080612	637.121521
97.044754	166.501678
97.06575	27.354048
98.09404	85.363449
102.046013	120.329399
103.053993	10474.208984
103.065483	181.205124
105.043945	28.450794
105.068901	101.132851
107.049225	79.692215
109.044601	410.670776
115.054932	57.986282
116.063034	128.045013
121.0448	77.267487
121.064903	237.763138
123.005417	14.933504
123.043343	98.188995
123.050781	44.866558
123.060295	22355.923828
123.070396	109.215042
123.076134	80.024986
123.082565	63.892551
123.924667	27.291538
124.051476	133.138779
129.069733	155.693939
131.049683	240.396667
131.085297	102.308449
132.081635	89.34938
133.063583	49.237522
135.043198	277.783752
135.081253	49.282017
136.051971	2926.00415
136.064728	45.141769
137.059372	111.765602
138.071411	70.163216
143.048325	129.314743
144.05867	204.652969
148.054703	46.567806
149.059052	156.077866
149.075623	73.482735
150.07338	305.03894
151.075974	1242.412476
152.087112	4308.508301
157.064713	118.162476
159.080215	384.720337
161.05806	200.032364
162.07135	69.980858
164.082336	44.221359
164.088913	140.578445
166.104294	438.755676
173.094711	178.408035
174.068329	39.263142
175.112427	26.724655
176.078491	42.471794
176.086212	58.989803
177.092514	119.918343
178.102448	966.909546
186.106873	106.862579
188.080872	90.37339
189.090149	81.855316
189.096039	121.185036
202.102264	135.333557
204.118118	6930.534668
205.089447	18.355234
215.112976	59.940163
217.120682	115.01062
218.134186	335.924835
232.134247	1413.008057
234.145111	34.997772
246.149841	89.829132
250.143326	67.555092
324.175995	279.869354
340.170441	119.486557
341.178314	691.427185
341.200714	35.820164
342.190735	42.716114
356.186859	32.653427
356.201935	18514.390625
356.226624	19.868185
356.376312	20.911407
374.212646	526.806641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228121
PEPMASS=427.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ripisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1
INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228121
SCANS=16638
65.038071	62.776306
77.03894	125.416367
79.054779	219.347321
80.050186	79.116699
86.035202	69.655235
93.066422	53.711151
94.065208	196.137207
98.033997	86.714699
105.05658	69.665863
108.061104	80.759109
108.079987	406.09024
121.075516	186.209366
136.050735	113.648125
148.084152	61.14106
149.107803	257.859589
164.080551	150.778259
177.076996	238.589203
178.064835	52.648922
195.093307	248.454498
205.1082	2538.715576
207.091095	58.398491
272.119507	16.824652
285.135162	52.135582
300.146057	60.577873
328.158081	42.074497
344.197174	31.648615
356.186584	54.41576
369.144897	59.499203
382.164093	58.453289
399.192169	768.960999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228122
PEPMASS=552.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOFOSBUVIR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228122
SCANS=16639
66.032349	51.400295
113.033646	91.313904
145.997101	318.004791
154.084732	66.413879
162.053711	24.047964
167.043182	30.087837
173.992798	94.056038
188.043259	160.393311
188.048813	18.421236
196.996994	97.032814
200.047394	65.999504
216.038971	59.704941
243.077866	64.107704
245.054062	75.743446
247.057114	24.558912
250.025192	31.369467
265.052795	36.732609
265.059235	330.649689
268.035248	185.119293
307.035553	34.017551
310.081482	507.52063
325.020569	400.140228
345.023468	58.92836
345.029297	22.966358
368.060455	305.25589
370.046753	25.906292
378.070282	95.132515
388.064514	56.64901
388.070679	16.254452
396.053619	33.147327
398.078278	108.196106
418.075989	46.327843
419.042603	31.854029
419.062347	319.618561
420.118256	132.208054
467.100922	30.041954
490.077728	70.494759
490.084473	46.918327
490.09848	1242.251343
490.104309	37.672825
490.130768	12.524469
492.098602	25.465782
509.149841	41.729359
510.103119	581.627319
532.146179	1294.757935
533.137085	37.455303
552.151367	1077.634033
552.175171	17.177845
552.193359	23.27314
553.149475	29.126795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228123
PEPMASS=530.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOFOSBUVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228123
SCANS=16640
44.051067	73.810081
47.028595	155.967453
55.017944	626.394653
55.054092	311.66272
57.034435	43.981506
59.028854	80.395386
67.052658	78.90287
68.051163	84.453857
69.033379	87.540855
70.02903	153.924042
71.012253	52.811577
75.022835	64.144646
77.039207	36.923912
82.028419	198.479401
83.048584	569.129395
85.044418	249.255371
87.023788	199.311172
89.039543	108.622818
93.032074	64.519623
94.028725	115.708122
95.049843	130.602463
96.008087	275.918243
96.04406	1333.015869
100.05571	76.592514
103.055481	137.282516
106.066132	294.490662
108.08033	32.932785
110.059662	137.466766
111.04409	943.340393
112.026421	121.247131
113.034546	2460.970215
113.040527	66.609985
120.081589	37.886364
121.064331	107.954842
124.039665	197.904434
126.070175	54.020611
128.050003	58.636044
131.052231	282.704254
134.058273	112.259941
136.040009	78.961502
137.035797	73.13578
139.049744	174.369354
141.068192	100.654167
153.064682	115.876511
155.048447	100.344666
162.056595	153.517349
165.00528	71.914429
165.011902	34.432114
165.029785	127.265945
167.045303	5612.199707
167.055344	113.093109
167.068237	53.372936
171.057281	312.144104
175.01535	83.785934
182.037354	77.069321
183.020248	63.262775
197.072388	67.023727
200.046921	3237.091797
200.072495	141.646576
201.669937	15.608042
212.046692	37.974934
223.072296	234.180405
228.042511	63.258732
243.051987	32.227135
243.059326	27.192549
243.077484	17917.177734
243.094986	115.284584
243.105865	22.163143
244.065292	11.174748
246.048676	97.755402
246.058868	46.664108
254.055084	107.25338
254.061661	49.473377
259.051331	62.151268
287.050537	27.931042
323.044067	108.651596
330.090942	432.031494
376.083191	34.934155
376.096436	1138.820923
377.102081	126.545479
399.072998	66.806946
399.079865	191.205109
418.144012	67.250351
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228124
PEPMASS=533.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228124
SCANS=16641
42.034401	233.774094
44.049538	752.965271
67.041618	131.533066
69.03302	335.319611
70.065186	431.148743
72.043785	110.693268
74.060051	10191.625
74.067833	89.744087
81.057732	68.602844
82.063988	160.005157
85.028381	472.669128
88.04039	117.032829
91.05423	5237.579102
92.211342	10.843287
96.043251	267.850342
98.005852	3931.696533
98.019089	57.885174
98.06031	185.453384
99.014099	127.278648
100.039474	83.976631
103.052902	179.595657
105.032753	83.540703
105.069504	504.522034
110.004578	47.078876
110.060669	248.579514
112.020103	136.505753
115.053642	127.325249
117.067635	81.031517
119.067383	70.063683
120.065498	339.544769
120.080849	2641.25415
120.096024	61.764832
126.000221	17885.652344
126.013939	345.884674
126.054283	106.58606
127.996674	246.795135
128.061523	552.722107
129.069931	201.328979
130.064407	163.868027
131.085236	387.996857
139.032043	122.144043
141.070618	60.659931
143.085068	956.526367
144.080383	552.483093
145.061371	83.244026
153.994843	79.083511
158.026703	1130.506592
158.097534	254.695709
159.078979	315.575195
160.111404	4378.512695
161.09639	61.843838
161.106354	95.861023
167.026947	3066.464355
170.095932	274.761505
171.080429	221.649078
176.106903	373.45752
181.040039	71.767761
184.111435	53.400341
186.089355	117.880539
188.106628	4006.817871
189.091324	695.50946
189.103409	191.394897
194.036697	55.65049
195.022034	1923.153687
197.018661	63.696888
199.053055	5856.211426
200.049454	124.035095
202.122086	31.215937
206.117172	2173.552979
212.100555	63.903694
221.129333	479.173035
226.06395	142.92395
227.0495	450.232666
228.100586	47.675018
257.128601	399.825531
264.043365	444.273102
268.074158	194.659439
275.13916	253.99231
275.142639	186.861099
278.056335	18.71365
289.154663	52.834904
296.069763	225.816544
307.165405	204.703629
314.076874	81.177643
451.148712	15.904293
483.17099	81.702187
484.173553	79.886971
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228125
PEPMASS=555.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228125
SCANS=16642
91.054955	51.501236
142.047928	34.252277
210.089386	243.615311
226.081528	31.285912
228.095978	19.668249
249.034088	73.554558
254.115356	79.902908
266.061127	34.139927
290.057953	126.923225
292.071564	94.543259
303.049805	21.855438
306.087494	214.648163
318.051575	201.39064
322.083801	536.405884
322.091614	164.427277
329.145782	71.40126
335.072296	103.002304
335.080841	186.632904
336.062317	60.247581
350.078369	280.989227
350.10141	33.071545
367.105835	513.48761
368.086395	40.31356
368.095886	44.023281
370.085175	17.209255
433.114838	40.150631
475.132812	33.884342
493.153351	63.18425
505.151794	143.454514
523.15863	223.809372
523.16687	215.97142
525.181335	114.151627
537.177185	40.20261
537.182617	156.84787
555.164551	31.892683
555.186707	1756.21814
555.227417	18.794279
556.195679	199.784302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228127
PEPMASS=379.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mefloquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1
INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
INCHIAUX=XEEQGYMUWCZPDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228127
SCANS=16644
55.054253	964.249695
56.049843	270.920319
68.049698	823.654724
82.065628	1806.127686
83.077972	35.675728
84.080757	757.65564
291.113464	104.851196
292.021057	44.87204
319.104401	111.740166
333.077698	539.134766
361.11261	9866.158203
379.113617	34.689785
379.124939	2370.841553
380.118652	18.846512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228128
PEPMASS=275.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3
INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228128
SCANS=16645
53.038818	154.917221
67.055481	63.778717
79.05439	277.802612
81.070206	228.037857
83.049194	345.741943
91.054237	376.292542
93.069893	63.525349
105.070366	223.204224
107.0476	53.223507
107.086601	93.231697
109.063652	323.677124
135.11731	49.622166
145.101242	74.604881
257.193024	95.877533
276.206146	37.325089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228129
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228129
SCANS=16646
80.949562	110.851501
82.943596	38.523285
93.061325	195.975372
94.04287	41.161049
120.045296	191.968353
121.052017	1307.662964
136.076874	136.93576
149.0466	2109.672607
149.05629	103.595695
161.044556	63.149204
217.036926	3758.128418
232.060349	21330.808594
232.071808	31.983068
232.078552	21.916042
233.077606	96.758736
234.061462	14.332833
250.071945	254.211288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228130
PEPMASS=429.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228130
SCANS=16647
254.041977	1443.443115
254.052567	40.796955
255.051361	10.707449
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228131
PEPMASS=325.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC1CN2CCC1CC2C(O)c1c2cc(OC)ccc2ncc1
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
INCHIAUX=LOUPRKONTZGTKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228131
SCANS=16648
39.023838	312.937927
41.039635	454.911865
44.049152	553.992371
53.03867	2869.657471
53.04501	114.916473
54.033531	280.134064
55.054813	2561.89209
56.050026	469.992371
65.038567	1102.226318
67.041389	404.054138
67.054169	2433.317139
67.805557	33.425251
72.042412	80.275757
72.180092	71.39032
77.038658	2491.701172
77.044327	134.643066
79.054146	8351.545898
80.049202	2319.720947
80.062057	354.987488
81.06971	9960.248047
82.064941	2212.586914
91.053421	992.789673
93.056595	555.059814
93.069763	413.413727
95.072449	1186.045044
95.085548	494.227356
108.08046	1978.253052
110.095993	971.223389
115.053856	541.532166
117.056786	1014.155701
120.08194	138.733994
122.587173	18.077673
124.112366	662.320618
129.056091	417.72052
134.095901	892.998413
136.111679	865.710022
138.127045	82.766983
141.057327	73.02713
143.072144	497.326294
145.051086	456.908844
146.068604	76.39032
154.06427	537.264221
155.072983	657.086304
157.052536	195.92038
158.05899	738.658447
160.063293	76.236923
160.075806	5024.586426
162.092407	331.05835
166.122604	723.982788
167.071487	507.233185
169.052277	667.015808
172.075821	4765.700684
174.05455	199.124313
176.109207	73.005852
180.078934	148.4272
181.086685	259.66803
184.075699	4123.217285
186.091141	1826.49585
196.07605	637.021423
198.089584	1579.322876
204.080078	138.543716
211.087982	227.120407
212.105606	149.504883
214.087418	375.116638
223.102646	131.543716
224.093735	148.046646
224.10881	317.287476
226.105255	93.928177
226.122375	292.910797
236.107513	265.823364
238.120468	436.646759
250.129486	77.073769
252.128586	659.138672
253.134079	2692.914062
254.153427	511.598145
260.104218	88.578651
261.115387	79.693207
264.13678	1159.376099
265.144318	267.279663
278.152618	531.195435
279.148926	1216.497925
282.149475	535.734192
293.165436	72.500977
296.164215	373.545654
297.194336	828.949402
307.180634	8807.070312
308.159576	44.184429
325.190857	20972.6875
325.212524	182.706436
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228132
PEPMASS=295.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aspartame [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)
INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228132
SCANS=16649
24.900387	17.500525
41.089043	11.0
42.033718	87.888069
43.017883	455.628204
70.028908	502.300812
77.038773	196.8405
88.039528	128.770905
91.054031	501.953491
93.07048	272.900665
103.053642	770.128357
104.049538	98.834206
120.080826	2881.700195
121.064781	233.733826
130.066681	112.828964
131.049225	93.386497
144.085007	33.606155
175.087616	399.580627
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228133
PEPMASS=340.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nalmefene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CCC2(O)C3Cc4c5c(c(O)cc4)OC1C52CCN3CC1CC1
INCHI=InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
INCHIAUX=WJBLNOPPDWQMCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228133
SCANS=16650
39.022858	334.574402
42.033855	219.458511
53.038696	786.857117
55.054447	25131.419922
55.06332	163.45993
56.049629	466.198364
67.054031	384.270355
69.034218	247.782822
77.038239	532.567139
79.053932	718.062439
80.04969	887.84906
81.070183	377.387512
82.06498	464.42627
84.08004	516.945496
91.054657	931.150146
93.069664	297.805969
94.065125	186.766464
96.080894	280.02774
103.053841	292.159637
105.069626	669.71344
106.064629	340.982758
107.085388	377.837585
108.079781	339.860474
109.062737	256.681976
110.0961	197.171417
116.060692	178.012329
117.069496	540.505188
121.064743	433.013245
123.043465	273.104401
128.061737	269.672272
129.06929	425.47879
130.065231	920.591125
131.048065	335.781464
132.08075	763.003662
133.063995	172.662292
134.09584	767.757568
136.11264	182.843521
137.05957	1074.957275
141.069626	253.712601
143.072647	284.065277
143.085114	271.917389
144.080719	1343.49353
145.065323	337.795746
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148.113068	230.26622
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153.06868	437.314026
154.077408	262.458466
155.081314	187.789276
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156.080292	212.648987
158.095886	889.136169
160.111771	325.609589
161.059845	1040.411499
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167.085251	504.580688
170.09613	228.604919
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173.060791	377.270844
174.05629	181.319763
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175.063782	245.715164
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186.127426	738.536499
195.078964	351.794006
196.07489	300.622192
197.059586	194.140381
197.095581	652.598511
198.126266	212.822327
199.135757	1504.120605
200.070816	205.854492
201.092072	437.856659
204.094254	243.813934
205.100388	329.465881
207.08168	283.394409
207.115509	169.520844
210.091827	253.185852
211.076263	268.062408
212.069077	178.583771
213.079163	553.800415
213.091461	750.220642
215.104919	253.638992
223.074524	244.553299
223.113007	448.855652
224.083176	219.331848
225.090515	2356.669678
226.086502	624.337708
228.102036	264.634125
229.111679	405.635498
230.117432	168.48996
235.111221	310.377838
237.0905	574.485291
239.103729	379.418213
240.138702	246.785828
241.121582	492.639008
251.094635	228.729507
251.106659	641.250793
252.101913	430.118103
253.108368	495.283051
253.12326	420.683075
254.117096	694.592834
266.116364	965.379761
266.191345	204.514145
267.138275	409.289978
268.133331	21757.619141
268.153687	161.39151
269.152466	268.089722
279.137146	391.305756
280.133362	1786.280029
293.141663	589.400024
294.150146	684.630127
294.184509	833.309387
322.153412	232.768845
322.180756	91633.359375
322.202362	2324.214111
340.19101	6641.771973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228134
PEPMASS=326.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tolterodine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(CCN(C(C)C)C(C)C)c2ccccc2)c(O)cc1
INCHI=InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3
INCHIAUX=OOGJQPCLVADCPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228134
SCANS=16651
39.023491	134.628143
41.038479	305.557739
43.055073	222.335251
44.050198	109.163658
51.021469	13.710423
53.039948	37.238663
55.018608	598.109375
58.065235	145.292023
60.080868	184.161179
65.038895	118.20372
67.766365	10.0966
69.034439	64.130692
70.065819	57.724125
72.080757	1383.390015
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79.05378	162.991364
86.096031	133.787582
87.660995	12.30408
89.54126	17.356319
91.054214	8215.855469
91.063141	65.363846
91.750504	10.348665
93.069626	1500.695068
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102.127541	306.465698
103.054222	349.893005
105.04586	64.358139
105.070374	471.949402
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109.06353	85.402466
115.053734	1932.319336
115.060959	64.696106
117.069626	3324.436279
117.084587	46.689831
119.060913	175.243576
119.074974	33.270882
119.08548	4098.710938
119.09124	34.454002
119.099373	39.803192
119.640717	16.581873
120.590775	13.073231
121.065002	8055.358398
121.074532	31.995609
121.081001	42.70385
128.059036	62.778988
128.063461	143.073364
129.069382	465.934937
131.047943	33.874104
131.084854	176.598251
132.056534	530.828613
133.101089	125.434166
135.080719	52.139496
141.06958	625.337036
143.084854	43.60247
145.065247	44.955105
147.080261	5369.227539
147.093948	75.346504
149.097702	14.94486
152.060699	144.464661
154.077713	813.685852
162.128159	87.1698
163.111862	120.020828
165.068085	84.784576
167.083847	112.445854
169.101288	416.482178
169.117676	22.283356
176.143585	26.676805
178.077179	380.218964
179.079498	28.083637
179.086105	711.616211
181.064499	303.874298
181.070236	58.452835
181.101196	70.360703
182.073044	1205.530884
189.1259	67.025505
191.086411	110.061905
195.080795	156.359909
197.095749	6146.469238
197.111786	102.565704
207.116455	26.002352
223.10997	14.949164
224.113113	34.9133
224.121887	77.105789
225.129211	330.525787
239.14212	201.049896
239.147888	33.726734
242.151855	113.812469
282.183533	68.953568
284.191162	182.696381
284.201141	6220.438965
285.887177	12.958854
326.236694	87.074982
326.248199	5292.879883
326.263275	15.399709
326.27179	26.003532
327.063202	11.974979
328.260345	30.699017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228135
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Esculin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228135
SCANS=16652
33.246319	15.326735
57.033649	244.505005
61.029259	194.09111
69.033379	626.568298
77.037903	500.467438
81.034187	263.366333
85.028351	496.590149
89.038681	278.841644
105.033401	580.869446
109.027771	131.875275
117.034409	304.477234
123.043686	5103.398438
133.028687	4208.227051
135.043762	262.617828
151.039078	701.021057
161.025543	46.918793
179.033844	12324.176758
179.420029	27.578226
180.011673	28.225735
180.075043	24.25149
632.115906	10.467326
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228136
PEPMASS=374.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Volinanserin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
INCHI=InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3
INCHIAUX=HXTGXYRHXAGCFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228136
SCANS=16653
42.034737	89.097664
44.050503	219.84993
51.022202	64.064507
55.054138	108.969276
56.049236	290.533112
58.064812	84.778946
67.054565	454.22049
67.06424	46.347275
77.038353	2884.674805
77.043137	109.178802
79.054558	122.340492
80.049103	230.894669
81.069435	57.586819
81.418076	30.837219
82.065102	1194.147705
91.054222	1137.635742
93.07045	72.416245
94.065338	199.204819
95.049171	117.015945
95.054901	61.83007
95.072853	362.624573
96.080574	855.072144
97.043861	209.133698
97.054192	61.632721
98.097916	127.402374
102.046135	102.760567
103.05407	17728.273438
103.06617	134.394257
104.226242	26.673426
105.069374	216.373352
107.048592	86.733963
108.080994	233.63475
109.044449	583.637146
109.064812	88.005173
113.691322	24.60881
115.054413	256.767609
117.07119	156.440567
119.061096	65.548027
121.045006	118.165192
121.06472	675.941101
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123.080467	49.7047
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124.051262	403.33139
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136.051651	5172.776855
136.063843	164.157333
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137.071426	33.017162
138.069107	54.554665
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143.047913	242.348831
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151.093399	61.069855
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174.10347	393.274506
175.075195	480.190979
178.10257	1445.570679
179.469193	15.777011
185.099838	148.056671
186.102753	154.073257
189.090485	437.923096
192.118088	22.259878
202.104797	163.08609
203.106018	115.799057
204.11821	10352.974609
204.132111	134.658585
205.215088	16.823301
205.715057	28.9305
217.122559	93.137451
218.124664	124.660553
218.135117	508.684875
232.133179	1506.965088
246.145767	51.787579
324.171204	157.053284
324.176636	221.910675
325.186951	116.189667
326.154724	246.243393
328.172607	54.205334
340.171783	216.187485
341.178833	932.545532
354.18512	141.366959
355.795898	32.278992
355.838196	32.180161
356.144653	43.573452
356.201782	29929.244141
356.225128	253.78566
356.761444	16.650307
357.553619	30.911131
358.803619	27.999868
359.724304	19.795448
374.214935	661.318726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228137
PEPMASS=427.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ripisartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1
INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228137
SCANS=16654
79.054665	139.210922
94.06485	320.046112
98.034592	149.36557
107.069054	126.60144
108.080841	538.931763
119.059601	80.412125
121.076561	105.296501
148.084412	118.141556
149.055115	55.38213
149.106827	287.18335
162.064514	39.02787
164.082199	190.635864
177.077209	195.544922
195.090973	502.118591
203.091171	72.63298
205.108826	2690.218018
206.096237	76.267204
207.092682	225.836609
326.14093	87.030937
339.160156	73.110558
342.173767	142.680801
344.197937	36.500385
356.187927	133.975952
369.138794	41.586185
370.150085	139.109009
382.167267	89.593155
399.1922	1063.918335
399.212372	57.305412
400.188385	62.743092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228138
PEPMASS=449.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ripisartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCc1c(Cc2ccc(-c3ccccc3-c3n[nH]nn3)cc2)c2nc(=O)[nH]n2c(C)n1
INCHI=InChI=1S/C23H22N8O/c1-3-6-20-19(22-25-23(32)28-31(22)14(2)24-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-26-29-30-27-21/h4-5,7-12H,3,6,13H2,1-2H3,(H,28,32)(H,26,27,29,30)
INCHIAUX=OLJAPHMBAMBVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228138
SCANS=16655
392.161041	203.838043
619.668091	10.657713
1031.536621	17.23484
1256.815552	10.342287
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228139
PEPMASS=530.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOFOSBUVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228139
SCANS=16656
39.022636	39.55513
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55.017761	1006.621765
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100.055107	72.651733
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131.050156	463.700684
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137.035202	192.107452
139.052032	200.995041
153.070633	90.607231
154.065994	120.132095
157.040115	102.028305
162.054245	214.908691
165.008942	122.468987
165.029648	34.655277
167.044937	8330.208008
167.061813	117.80526
171.057434	41.738499
174.874283	31.09079
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182.034424	76.70105
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197.071838	170.826752
200.046936	4373.940918
200.074722	39.939411
201.435944	23.951477
205.05864	45.229408
223.065002	87.522659
223.07338	134.052612
243.077942	21544.404297
243.097519	97.492516
243.219208	15.736762
244.151657	20.021767
244.236603	14.128589
244.383148	14.598845
245.869141	19.991596
246.052353	288.589874
259.053284	124.28054
330.091339	1146.654785
331.056549	65.625755
376.095398	1558.047119
399.076508	326.531494
419.150848	55.828922
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228140
PEPMASS=552.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SOFOSBUVIR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)
INCHIAUX=TTZHDVOVKQGIBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228140
SCANS=16657
38.131432	19.300388
66.031036	47.32375
102.955322	63.042847
111.0448	88.902977
112.037788	51.308987
113.061462	49.48106
135.017319	48.230667
145.998703	90.371788
154.079239	50.268547
154.085938	154.926437
164.006821	23.309999
188.04277	298.06369
196.99823	272.697632
197.007477	61.778587
200.047256	47.615482
222.028656	52.35342
227.042023	122.858505
239.045563	48.11636
245.052124	449.719574
263.064575	42.176136
265.048645	26.089294
265.059235	571.937256
266.054504	61.674847
268.033447	161.550156
307.034851	63.347908
310.079926	565.296326
310.089691	100.219421
325.019348	461.254333
345.024567	120.2509
368.062103	658.436768
378.070862	399.013519
396.06131	53.283062
398.074432	48.412498
418.075623	51.30632
418.085541	53.249275
419.061676	523.343811
420.05957	62.082317
420.120544	206.430832
439.068817	103.155182
444.098663	42.99263
467.09082	39.327049
467.101562	38.150398
490.09848	2197.312988
490.121033	46.36174
490.144958	18.111933
509.148254	83.42749
510.104828	929.246765
532.14624	1561.325928
552.149353	907.22876
553.155945	179.336334
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228141
PEPMASS=379.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mefloquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(c1c2cccc(C(F)(F)F)c2nc(C(F)(F)F)c1)C1CCCCN1
INCHI=InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
INCHIAUX=XEEQGYMUWCZPDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228141
SCANS=16658
20.346891	11.0
26.156397	11.0
27.658567	11.0
47.334335	11.0
48.609234	11.0
49.683853	21.0
54.032829	119.0
55.053562	106.0
67.043129	127.0
70.845543	11.0
71.247993	11.0
82.066177	215.0
82.074715	119.0
82.801987	11.0
84.081566	700.0
95.352592	20.0
100.097038	11.0
108.880119	11.0
115.790901	11.0
127.469101	11.0
144.727768	11.0
159.356689	11.0
200.870834	11.0
209.718765	11.0
229.059845	83.0
230.126007	11.0
246.030945	124.0
247.064255	87.0
249.030762	103.0
252.103622	101.0
257.052856	105.0
260.638458	11.0
270.09433	91.0
283.217957	11.0
284.053802	98.0
287.729156	11.0
291.109161	171.0
292.017212	153.0
301.097687	98.0
302.306213	11.0
306.174377	82.0
307.990875	11.0
313.077881	81.0
316.058472	115.0
321.104431	103.0
324.072021	35.0
326.587585	12.0
333.084045	507.01767
334.074982	54.0
334.281708	32.0
334.313293	11.0
339.082855	81.0
341.10556	176.0
342.791962	12.0
351.264984	11.0
359.099945	86.0
361.11261	3958.021729
361.13562	83.0
361.950897	22.0
362.055481	22.0
363.539276	11.0
379.123444	1157.923828
379.167877	36.0
381.231995	11.0
381.992889	11.0
385.561981	11.0
461.427643	11.0
596.339905	11.0
609.342957	11.0
653.538757	11.0
671.910767	11.0
673.507629	20.0
750.800598	11.0
775.268799	11.0
859.828491	11.0
861.837646	11.0
932.521423	11.0
953.220093	11.0
954.229004	11.0
975.14624	11.0
995.814453	11.0
1010.039734	11.0
1066.779907	11.0
1124.880737	11.0
1154.786499	11.0
1165.485596	11.0
1178.432739	11.0
1201.578003	11.0
1267.799561	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228143
PEPMASS=533.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228143
SCANS=16660
32.18314	51.551563
33.219967	34.520206
39.024181	113.666023
41.037849	38.329258
42.034184	283.811371
44.049961	832.055298
50.677158	11.84166
55.021877	59.827862
56.979675	203.256409
57.031841	38.913933
58.065308	211.583618
59.036518	71.79039
59.048698	176.630737
61.02919	59.917133
68.049957	132.139252
69.03344	735.464233
70.065247	627.237793
72.045044	115.200874
74.053185	14.697681
74.060158	12480.042969
74.069458	109.740601
74.711021	23.852997
82.066185	221.594818
84.944191	42.884693
85.028847	515.997803
88.038223	325.311859
88.074097	54.038788
91.05407	5720.779785
91.062248	83.027306
93.070381	168.555557
97.05191	514.420654
98.005699	5025.818848
98.012459	89.702103
100.020958	529.744995
103.054008	205.737823
105.069633	576.817505
110.006264	152.505875
110.059944	271.270355
111.044579	132.630569
112.021675	279.838928
115.054672	149.664917
115.062439	141.740189
117.069427	133.66629
118.724403	38.701908
119.081947	108.500206
120.065346	443.812469
120.080627	3464.052246
120.088593	156.818604
125.957214	72.604118
126.000526	22843.96875
126.014168	175.897583
126.053818	52.839764
127.997612	536.521606
128.061111	602.724792
131.048981	224.589859
131.084808	258.351959
132.078903	151.455231
138.054153	32.496441
139.031906	158.922455
143.085358	1247.530762
144.055893	65.458855
144.080948	695.884766
145.416351	15.928963
147.07988	104.047752
148.074234	82.509407
149.017578	67.315636
155.045807	37.362057
158.027008	885.660217
158.094391	328.416779
160.11171	6201.337402
167.027008	3613.033203
170.097153	385.714691
171.07991	400.28949
172.112015	64.044647
175.561905	22.163658
176.105301	143.402451
181.0466	103.093346
186.089325	121.366615
188.1073	3683.750977
188.118744	42.695507
189.089401	668.445984
195.021912	2860.878418
196.034592	78.730476
198.098877	38.267803
199.053101	6672.923828
200.728394	10.034199
201.048782	257.823334
206.068314	14.746727
206.118073	2488.919434
207.113739	18.305201
212.108368	63.237953
217.093689	35.612831
218.03566	97.434669
220.036133	28.778618
221.129791	85.377121
227.048538	525.366333
229.13324	146.063766
230.119812	72.776138
236.04715	65.108414
237.048645	39.679073
238.221924	18.000006
240.103851	79.620628
244.869537	14.656751
246.030945	37.489559
257.122345	86.639061
257.130768	117.632164
260.119415	29.828388
264.044464	212.758911
268.075073	311.89389
275.141235	671.695129
275.154022	12.675685
278.056702	195.220566
296.071716	164.237015
297.06192	32.809231
307.164612	231.44928
314.077454	123.912521
328.095367	116.77697
405.136536	45.42049
451.145508	220.671127
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228144
PEPMASS=555.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228144
SCANS=16661
91.054245	20.091421
105.068321	21.106106
141.067108	29.675034
182.078384	58.477997
208.059158	41.4352
210.088364	217.101013
226.081635	28.141521
226.432632	15.263454
254.121536	20.742191
267.042755	21.393173
290.059448	63.865368
292.072845	92.628883
304.034546	22.849869
306.086975	88.291435
312.139282	14.48251
318.044037	29.156185
318.056274	68.557991
322.084106	536.244263
329.153931	30.347948
335.080139	79.052887
336.075958	20.501446
349.094269	40.689236
350.076752	55.821095
350.083466	62.551872
351.072418	28.268435
361.056	12.170739
367.105225	346.165375
368.085876	50.71056
473.121857	48.491047
493.154022	24.249037
494.159668	27.752077
497.176788	16.811811
505.147675	30.87219
505.154663	29.727051
523.163147	163.368683
523.166382	108.097488
524.145325	29.862841
524.15979	33.678322
525.189697	24.036264
527.178345	15.706142
527.197876	13.012795
537.175232	253.128296
537.185547	29.094215
555.189331	1180.398682
556.182617	51.705898
557.175659	18.796526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228145
PEPMASS=571.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oprozomib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1
INCHI=InChI=1S/C25H32N4O7S/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)
INCHIAUX=SWZXEVABPLUDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228145
SCANS=16662
38.963692	343.713837
72.200363	10.52445
165.52179	10.47555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228146
PEPMASS=275.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nandrolone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
INCHI=InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3
INCHIAUX=NPAGDVCDWIYMMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228146
SCANS=16663
20.175806	20.0
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133.101486	82.0
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430.415466	20.0
437.640167	11.0
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470.295624	20.0
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487.47998	11.0
493.825592	11.0
504.351685	11.0
506.017914	11.0
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537.14917	11.0
541.920959	20.0
560.861877	11.0
570.919617	20.0
576.562622	20.0
580.869873	20.0
616.559875	11.0
620.872864	11.0
660.527588	20.0
685.840515	20.0
690.339417	20.0
815.162048	12.0
849.195435	20.0
851.778748	20.0
932.32959	20.0
1117.035156	20.0
1120.523438	20.0
1205.915527	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228147
PEPMASS=407.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tasquinimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(O)c(C(=O)N(C)c3ccc(C(F)(F)F)cc3)c(=O)n(C)c2ccc1
INCHI=InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3
INCHIAUX=ONDYALNGTUAJDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228147
SCANS=16664
93.058052	213.614441
94.04126	149.380615
120.044365	340.550476
121.052185	1102.63269
136.075211	408.349365
149.046936	1844.947876
161.046402	94.255859
217.037231	4239.757324
217.05069	78.745369
231.96463	28.775509
232.060501	24282.130859
232.081467	19.645836
233.051193	13.981236
233.081696	87.854782
235.051086	36.665977
250.072098	82.907753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228149
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O
INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228149
SCANS=16666
77.03846	407.388672
85.026138	114.391891
91.055122	84.914948
95.050079	116.476944
119.048347	422.207428
131.04863	183.436401
133.028839	483.848938
147.042435	174.499191
150.030563	175.266281
162.031677	65.744843
165.054794	83.596985
176.046066	155.345779
181.049835	970.672546
191.034042	444.479279
193.049866	607.353699
198.052429	115.175667
206.022507	122.80603
210.050217	32.722588
220.032104	80.72654
220.069382	69.260727
221.043915	603.108032
263.05484	272.957855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228150
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228150
SCANS=16667
43.018616	619.810303
55.018188	484.569946
56.049408	474.94278
65.039085	151.333389
77.038803	17393.111328
78.046738	283.656036
79.053619	1076.871582
81.07029	258.275848
91.054245	9967.893555
92.063019	106.964165
93.032768	177.953476
93.069756	10983.333008
94.042175	342.695557
94.686623	33.856651
95.049683	634.484314
102.046707	285.441071
103.054153	14763.446289
105.043854	917.158325
105.06987	6357.421875
107.048981	1068.685059
109.065208	531.265503
115.055008	752.547546
119.049797	199.856644
121.053078	71.960548
121.064735	31803.568359
133.064499	2601.791992
133.079773	79.197105
135.06842	617.372986
135.079788	265.319092
150.091492	8950.918945
151.073685	149.914017
270.14978	1190.83728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228152
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DX-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C
INCHI=InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)
INCHIAUX=YGWHMSNGVVTUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228152
SCANS=16669
42.034019	330.117218
44.049751	331.638214
56.04974	397.130493
57.045177	62.1063
57.058228	106.843079
58.064888	409.367645
60.047794	95.286018
68.050064	422.875427
70.065521	739.532349
71.060936	132.732803
72.080864	271.69339
77.039314	222.028091
80.049095	249.952698
81.032906	119.945534
81.044739	2883.061279
81.05378	66.564232
81.058411	173.865372
82.064713	222.739868
83.060364	896.161133
84.043686	205.989777
85.076164	180.544907
86.059784	331.665131
91.055084	798.724304
94.065094	3957.180664
95.060677	1428.691895
95.073784	1054.208496
96.068283	8989.404297
96.081024	1468.527344
98.084549	77.384193
103.054893	277.467407
105.070541	816.158813
106.039169	59.055248
109.076668	812.167297
112.075729	379.181152
114.054176	74.669296
115.054527	769.948669
117.070183	127.298508
119.08532	90.412941
121.062477	133.15535
122.059418	672.289856
125.072464	125.956589
128.062057	238.366501
129.069763	469.776825
131.047134	81.217056
131.072449	79.477615
133.063965	71.879974
133.077011	83.414017
134.072906	124.87458
135.077728	240.781876
135.084198	210.162796
138.05249	175.478622
140.070724	8605.373047
140.07991	83.615181
140.085266	104.786224
143.072479	137.070602
144.057739	636.288696
145.051575	527.094116
145.063644	917.523804
145.088669	198.946869
146.090897	58.007774
147.08046	1480.158936
156.080048	186.225281
157.052002	82.476067
157.090302	503.459869
158.073196	222.057846
159.068527	462.749603
159.081024	943.510559
160.075058	520.773682
161.096466	505.042938
163.075134	273.494446
163.108612	89.280998
164.081085	111.284065
167.073914	361.316803
170.059723	124.513649
170.09581	78.023621
171.064163	64.939934
171.080338	670.980835
171.09259	61.235985
172.075684	1377.208862
173.083496	1618.022339
173.095566	180.156296
174.091721	1787.320435
175.075775	408.971832
181.089523	56.705273
182.060669	356.693695
183.067551	1331.466675
183.078995	148.177277
183.090073	97.976875
184.076904	147.183853
185.082184	839.827332
185.106644	149.227173
188.070206	562.627197
188.107071	2828.547363
192.102371	881.068237
197.083771	2799.684082
198.091583	7736.973633
198.10202	112.219391
199.085541	280.088348
200.10672	1303.035889
202.088028	209.301498
210.080521	64.421547
210.09201	179.408524
212.107971	244.884552
213.102402	3720.268066
214.086914	383.403778
215.117584	1807.015869
216.100876	1137.818237
226.109039	251.187271
227.118225	745.376038
228.102127	3322.863037
229.133743	2673.102295
238.122559	69.239723
241.133865	1252.018066
241.155518	58.772633
244.122406	720.891907
258.136627	309.140839
259.144104	66278.8125
259.164337	974.478455
268.137634	86.121033
284.140015	191.89299
294.126587	256.813965
313.148041	83.2985
313.155853	91.848465
322.156769	105.562195
331.165436	21754.492188
331.180756	89.575241
331.188965	61.436527
340.16626	325.446716
358.178162	72.262497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228153
PEPMASS=437.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phlorizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2
INCHIAUX=IOUVKUPGCMBWBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228153
SCANS=16670
43.018028	86.979362
45.032135	27.865446
68.997269	31.214512
69.032829	119.797699
77.037506	41.296398
81.034653	129.274124
85.028374	168.880859
107.048805	2081.142578
111.042969	45.830479
121.068275	56.626129
131.048279	61.144138
139.038452	63.861244
149.060623	137.532257
233.083054	39.939701
275.090851	62.199608
353.099915	46.912159
437.216614	53.868324
439.224945	46.815193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228155
PEPMASS=459.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Phlorizine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O
INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2
INCHIAUX=IOUVKUPGCMBWBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228155
SCANS=16672
61.026104	16.020372
105.070564	27.961132
107.048721	46.736835
185.042587	219.857666
267.122711	25.350893
297.072693	902.497192
311.074158	43.460129
359.070648	24.533617
459.106354	53.171177
459.125702	1591.680542
459.153717	65.418221
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228156
PEPMASS=355.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=roscovitine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228156
SCANS=16673
21.179129	106.0
36.078053	123.0
43.05455	265.0
43.059059	138.0
48.615654	93.0
53.038635	146.0
55.05415	1474.0
55.061543	104.0
56.050735	226.0
58.066315	94.0
62.47958	129.0
63.023273	148.0
65.039055	2706.7229
65.530197	93.0
68.194908	116.0
70.064857	103.0
72.07605	105.0
72.080818	593.0
73.209862	114.0
78.173431	104.0
80.2351	97.0
83.062004	117.0
85.623642	98.0
86.451111	120.0
88.271393	152.0
90.100197	125.0
90.833679	104.0
90.975937	126.0
91.041862	124.0
91.054825	123874.09375
91.065865	2925.0
91.331276	396.0
91.337326	330.0
91.666489	95.0
91.807755	119.0
106.065445	1149.266968
107.036354	305.0
108.034103	91.0
108.042564	947.0
108.05043	135.0
109.068283	103.0
112.896858	109.0
119.034149	109.0
120.04213	112.0
121.049919	369.0
122.053497	207.0
130.065369	182.0
134.045471	1494.0
135.041458	91.0
136.06546	97.0
145.100571	103.0
149.080734	225.0
150.024719	105.0
150.064331	6645.132812
150.076157	336.122223
151.058853	182.0
151.096832	447.0
162.075333	348.0
163.072968	1871.362061
171.110306	93.0
172.086029	145.0
174.078796	967.0
175.07312	1104.955078
176.09314	199.0
176.09668	145.0
176.162048	95.0
177.087585	764.931519
177.100891	546.0
189.087906	623.953796
191.104126	4036.332275
191.127945	109.0
192.098068	164.705353
192.111984	5553.773438
193.119476	475.0
194.081406	112.0
197.081772	123.0
199.097015	145.0
203.104523	101.0
205.119629	2103.053711
217.118576	1677.0
221.116043	106.0
224.094009	333.0
227.170731	94.0
231.134018	1539.928589
233.150864	20226.0
233.165695	144.0
235.12442	526.017517
235.136032	233.982513
236.133713	171.0
239.107056	93.0
240.116516	498.26828
241.119995	12895.682617
242.11203	185.412674
245.151733	543.0
246.160126	384.0
247.144699	125.0
247.166672	636.0
255.144073	105.0
263.161163	467.0
264.168823	675.007385
266.138	91.0
266.145447	94.0
267.138123	113.0
282.158417	1468.240112
283.152496	224.0
283.166229	20799.0
295.167084	2948.192139
296.149567	193.0
296.159851	230.972717
298.597076	132.0
313.177063	5366.495117
337.213013	3058.182861
338.192017	187.638412
338.201965	606.25592
349.097565	124.0
355.224365	23826.0
355.244141	183.0
356.300446	114.0
626.98645	116.0
994.92395	104.0
1225.834961	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228157
PEPMASS=550.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228157
SCANS=16674
45.742092	11.0
47.691448	11.0
68.051018	104.0
69.47451	11.0
72.046333	206.0
72.05072	68.0
86.05941	219.0
86.062424	110.0
95.895897	11.0
113.058792	186.0
160.003143	11.0
204.694595	11.0
244.735825	11.0
297.891876	11.0
329.561951	11.0
342.051208	262.0
342.921539	26.0
343.064056	222.0
344.050934	88.0
363.067932	88.0
379.704956	11.0
385.067322	278.0
385.958527	21.0
400.090912	11.0
403.074799	106.097824
403.087158	171.902176
421.093689	53.0
454.401611	11.0
522.40509	98.0
545.221313	100.0
718.169373	11.0
741.796143	11.0
805.439575	11.0
813.841248	11.0
931.07019	11.0
1032.370483	11.0
1083.078857	11.0
1145.440063	11.0
1190.981079	11.0
1284.321289	11.0
1291.626343	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228158
PEPMASS=528.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228158
SCANS=16675
42.033974	58.322948
43.018082	789.499023
43.055473	156.224136
44.013485	84.783806
44.049934	1082.715332
45.033489	332.204041
57.032131	87.244019
58.065163	1277.250366
60.04459	1868.246826
60.691208	22.265654
61.028687	210.77124
69.033058	826.53064
71.049484	2198.099121
72.044807	4373.245605
83.049271	232.237839
84.080811	273.825684
86.060104	14747.796875
86.068466	89.380913
91.054008	129.315491
95.049324	1261.873779
112.075661	716.19928
113.059265	3364.164795
121.065132	617.988098
130.086044	3472.880371
135.044113	901.883728
217.066162	145.642303
306.051086	660.822937
306.065155	137.889984
320.801392	56.722996
321.061584	62.030598
321.075562	32787.503906
336.094818	64.51326
348.068298	64.830429
363.085846	4848.865234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228159
PEPMASS=286.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Araprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)
INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228159
SCANS=16676
77.038925	138.780472
91.054398	120.998726
92.026405	149.590988
105.032738	244.206635
120.080986	57.337524
128.060287	25.177994
139.054291	78.891136
140.060349	82.304405
152.062134	75.800697
153.056854	43.227345
154.066132	32.170269
166.065079	208.678284
167.073349	1888.04834
167.093002	41.783344
178.066635	102.38623
179.073212	2015.705444
182.059937	46.850994
183.065979	66.514961
193.08847	244.232132
194.096039	252.02388
195.054611	22.978191
195.067719	5722.58252
195.078644	133.733978
196.070984	48.793129
196.18541	16.35059
204.073013	41.042114
204.080002	409.559204
207.067459	489.473755
208.074478	774.813782
208.081726	63.697529
220.070633	91.944054
220.079361	42.317135
221.081009	60.560703
222.075851	87.17556
222.091232	22239.6875
222.109467	69.839447
222.120026	15.690984
223.083755	94.308899
223.11499	84.13353
223.317184	28.039951
224.094604	14.074445
224.722565	20.504086
235.06073	208.483871
240.10022	114.830421
250.089981	95.204041
251.092209	87.301346
253.072784	1349.994995
268.096527	9585.405273
268.114838	45.431595
268.897583	10.470069
269.229187	13.365944
269.898773	21.375431
286.106903	29.26289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228160
PEPMASS=533.227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1257628-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1
INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228160
SCANS=16677
58.064846	123.705421
70.06617	34.466423
99.091125	273.162598
100.813805	32.064991
101.107101	1496.963013
101.25705	16.182766
178.061325	33.433262
232.087692	137.628281
260.081146	5701.724609
262.091187	62.848747
433.124817	639.289429
434.12146	44.230736
533.227478	42.838844
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228161
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228161
SCANS=16678
39.02282	119.795731
41.039051	134.96669
43.018303	112.1166
45.034233	259.896271
51.02282	92.760834
53.040379	47.668011
59.049343	1767.026489
59.056381	23.884531
67.055244	55.392284
69.033569	199.921829
77.038452	973.304138
79.034111	13.569207
79.054527	564.201782
81.070038	154.954208
87.04451	671.000488
89.039383	77.056839
90.045914	174.258926
90.581886	16.061213
93.069916	121.912971
94.065842	46.386436
95.05069	46.550972
95.085587	136.059235
95.355301	39.312382
103.055305	68.174721
104.062096	30.45628
105.07003	2152.019043
105.080673	78.374588
106.040169	64.957451
106.065102	1157.08667
106.078484	13.975023
107.000526	13.125046
107.017799	28.442902
107.026344	17.949203
107.036255	26.934004
107.049141	19950.761719
107.060646	177.512329
107.073006	16933.701172
107.085236	132.311157
107.097862	13.046745
107.196541	33.122589
107.684265	20.693542
107.786522	10.067735
107.798958	20.789326
107.856239	18.321838
108.069519	69.419044
109.065254	94.523262
118.041771	21.282219
118.065865	34.534805
119.048004	119.224556
119.086098	79.83931
120.05587	46.883461
120.081406	306.410522
121.088768	1467.572632
121.097649	23.326847
121.10321	35.195675
121.9338	19.868246
121.983536	25.152609
122.066795	49.401089
122.079483	44.172974
122.087463	65.040062
122.096581	32393.677734
122.104225	51.059334
122.109642	182.307938
122.11702	48.537251
122.191628	17.214684
122.708527	10.996832
122.809456	13.021746
122.865982	24.056402
122.945251	10.764028
123.080452	402.784882
123.116829	42.896854
123.152573	12.023265
123.41674	10.917946
123.563728	11.493366
124.003708	16.07011
132.080673	38.988983
133.076477	95.740807
133.085358	31.999062
134.033798	70.970848
134.095444	64.961456
147.067139	72.727486
147.080551	909.560242
147.08432	29.948631
148.076309	64.150345
149.09726	96.460182
160.075439	42.377895
175.07486	45.694969
190.123627	27.378639
194.096161	25.258308
195.105316	37.629795
210.127045	31.891987
238.121918	339.232758
238.129669	50.948227
254.150787	32.24313
255.124649	294.590302
256.133362	10816.672852
256.148956	91.945908
256.157776	31.818989
296.164917	1173.659424
296.181396	28.922926
297.173004	87.550629
324.160278	19.837536
342.171295	105.136482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228162
PEPMASS=364.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228162
SCANS=16679
81.031097	196.085373
129.030685	42.466385
277.107361	30.339752
278.115143	819.101135
364.15509	20.793379
365.158356	20.028677
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228163
PEPMASS=517.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ispinesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3
INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228163
SCANS=16680
44.049961	39.770664
57.069939	155.480911
65.038696	687.713135
82.064461	56.146969
84.081284	178.914795
86.096489	2521.907715
91.013062	103.067924
91.032883	84.895256
91.040375	82.442665
91.054123	46536.941406
91.062897	21.890028
91.065926	405.24585
91.152573	19.124271
91.331322	76.432808
91.337326	38.152084
91.413895	22.479708
91.484962	32.60844
91.604706	18.866995
91.778313	20.696873
91.782997	25.078768
91.870613	11.351157
92.023071	45.468674
92.079887	48.821102
96.436768	17.206818
100.111771	51.858723
105.069221	491.225555
105.074692	71.267082
109.064842	222.252625
112.112167	1050.940186
118.066246	116.557983
118.980545	18.523849
119.011131	46.56855
119.034225	52.780769
119.049248	47142.855469
119.061577	745.434814
119.375023	34.902931
119.631004	26.676296
119.638771	27.820444
119.658653	32.542496
119.686188	15.334569
119.845444	13.183552
119.853676	28.995104
120.081024	104.575821
120.160149	18.086653
120.197456	23.719498
120.293709	15.352553
120.332718	20.156973
127.124084	305.861847
129.138565	119.689369
131.085266	37.941757
132.081161	89.342621
133.081711	56.584702
134.095871	47.932278
144.081177	75.319412
148.075485	310.559814
148.109543	157.269577
149.11525	72.951607
166.078537	52.608421
173.104828	37.677856
175.122757	935.885315
175.773727	39.306694
176.058319	38.398636
176.107178	21626.716797
176.156281	18.830629
176.201294	16.432186
176.819977	23.088791
177.099747	29.154688
177.970108	15.426379
178.079483	13.394394
193.12738	65.026543
193.140869	98.788979
195.03302	47.073128
209.095825	259.342804
224.144501	75.204651
230.154343	282.070648
232.17012	81.982994
233.048187	19.662863
235.063171	478.504608
237.063065	73.950699
245.163879	42.465111
246.170364	60.22625
247.180435	7978.257324
247.194092	29.053778
247.202515	30.69421
248.057739	84.14695
248.168808	16.461348
248.276398	25.275364
265.169159	40.972614
266.153564	1505.80249
271.062958	723.953552
273.056671	115.570595
283.059875	61.806705
290.110382	94.414162
325.110229	2022.703613
327.106171	296.141296
337.228271	344.024078
352.119873	41.339622
366.13559	442.631927
367.105499	115.457253
368.113403	61.247173
368.129425	47.638645
370.116394	51.682697
409.179596	229.848114
410.163544	977.689026
410.183319	66.020706
499.226074	1283.277466
500.21225	548.44397
501.208588	154.537231
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228164
PEPMASS=358.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228164
SCANS=16681
41.039318	385.735809
42.035049	202.202011
52.031357	200.873108
53.03841	94.490784
56.049564	532.569397
58.065193	1103.147339
65.038284	308.777283
66.046646	143.398804
67.041801	469.960052
67.053841	159.505585
77.038605	407.30542
78.033669	6472.894043
78.042786	107.16993
79.031929	126.387947
80.044266	49.1092
80.049217	6173.355957
80.057083	147.433914
81.045265	33.832909
90.045776	323.532379
91.053848	1027.048218
92.049835	793.082947
93.057602	2995.140381
93.067169	65.792526
94.052399	2167.76123
94.064919	9245.863281
94.079681	104.753693
95.322075	59.325127
96.044609	372.926483
97.874985	57.289577
104.050591	177.52742
105.044052	79.687164
105.070549	615.065369
106.064919	3198.010986
107.049767	145.553207
107.060493	9126.128906
107.083916	90.06562
108.056122	83.803452
108.080688	509.065063
116.04924	89.410393
117.058075	276.507812
118.065208	828.921387
119.035263	39.981873
119.052055	71.67984
119.060341	10994.336914
119.072556	90.222267
120.080727	123.762802
121.075974	9005.524414
133.064621	1535.297607
133.077423	516.223999
134.907867	100.572655
134.965912	70.18885
135.061707	39.763638
135.081589	213.202362
135.091614	66865.507812
135.105438	504.436584
135.429123	31.814575
135.639664	30.112333
135.656128	17.735262
135.794769	19.86952
135.896606	36.84618
136.022232	37.162357
136.055237	22.752447
136.178391	42.203896
136.210266	31.216585
136.278091	15.158578
146.070419	138.172623
179.051483	189.84198
242.142288	178.165604
287.122528	223.2202
358.121979	18246.710938
358.14032	53.635956
359.171936	47.400997
360.110107	139.985062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228165
PEPMASS=280.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tezampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CC2CC(CCc3n[nH]nn3)CCC2CN1
INCHI=InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)
INCHIAUX=ZXFRFPSZAKNPQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228165
SCANS=16682
39.024338	86.467224
41.038761	124.220222
42.03458	466.825195
43.05423	170.986282
44.050331	229.042892
46.029026	36.478195
53.038757	157.534271
54.033966	375.795685
55.055061	619.010315
55.062649	81.640923
56.049576	5604.996094
57.045288	190.357178
65.039101	300.385773
67.039696	219.567734
67.05455	2923.739502
68.050011	645.89978
69.069336	151.736832
70.065544	452.405334
71.060989	157.481445
74.023529	1252.824463
77.038643	1074.517944
79.054199	2409.159424
79.060699	116.955536
80.049324	911.933044
81.045052	151.01181
81.070015	2546.25293
82.029289	90.465218
82.065842	386.127808
88.038895	729.387024
91.054245	1774.519287
91.06781	97.030098
92.049614	117.502518
93.057564	495.081055
93.069878	2092.649902
93.076782	185.804047
94.065155	3531.329834
95.060043	74.565926
95.085472	2217.778809
96.080673	90.825272
100.03891	203.733383
103.054771	222.733582
105.069885	1917.696045
106.065247	268.849854
107.059616	50.435715
107.085823	730.867798
108.080872	934.861633
109.101212	906.201965
117.071007	370.208862
119.085381	754.600647
121.10199	765.346008
122.096184	237.36171
123.091331	47.554146
123.117538	367.868622
124.112076	256.782104
128.063431	162.446381
131.070511	91.520958
131.085281	274.232727
133.07576	134.834656
133.100708	797.496521
135.116043	491.285156
136.111679	872.331909
137.132919	292.013916
138.12796	5210.002441
145.10228	264.31012
146.095261	256.492157
147.105118	88.690529
147.117432	205.886871
148.112595	456.412018
150.129776	165.923477
151.124252	338.727112
151.129333	102.368492
160.114151	118.952026
162.127869	317.444336
164.143341	3711.266357
173.120758	89.26506
174.12944	220.184509
177.139374	329.848053
180.101562	69.472435
182.117706	340.226074
189.138672	1865.009888
191.154068	1877.513794
196.129745	75.196907
205.974533	21.984283
206.165283	3382.007812
208.130798	126.444954
220.132584	107.715195
224.173096	44.927948
235.145691	107.258743
236.148148	519.925049
252.170074	371.823273
280.174835	154.198608
280.181183	61.107735
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228166
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228166
SCANS=16683
43.019711	102.700623
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257.043549	147.991119
263.054962	480.676147
275.057709	74.798073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228167
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228167
SCANS=16684
43.018284	1080.804443
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150.091583	10602.254883
150.107895	60.521801
151.077499	142.138184
270.151001	1332.975342
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228168
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DX-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C
INCHI=InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)
INCHIAUX=YGWHMSNGVVTUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228168
SCANS=16685
42.034134	188.794495
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340.175903	94.099129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228169
PEPMASS=355.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=roscovitine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
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INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228169
SCANS=16686
41.037842	55.030464
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356.750122	11.399763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228170
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228170
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363.086975	3131.891357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228171
PEPMASS=286.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Araprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)
INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228171
SCANS=16688
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268.096863	2931.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228172
PEPMASS=533.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1257628-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1
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INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228172
SCANS=16689
58.065094	57.133503
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260.081268	1318.88562
260.09552	20.600565
433.108459	22.61187
433.128967	158.657089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228173
PEPMASS=364.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228173
SCANS=16690
81.031364	136.745071
277.09845	31.54381
277.107422	36.313137
278.114166	589.959167
364.148773	17.752344
366.169067	27.835682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228174
PEPMASS=342.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228174
SCANS=16691
41.038807	109.964287
45.034367	95.302116
59.049484	1712.323608
65.039841	120.299446
69.033051	75.274529
77.038757	842.657654
79.017593	97.378418
79.055008	320.070251
82.670509	64.559547
87.045456	287.605133
89.037872	117.843437
93.068352	35.242561
95.050323	56.844234
103.05526	150.05661
105.069481	1050.212891
106.065193	1042.124878
107.00238	89.22094
107.036339	14.84774
107.049225	9787.288086
107.059669	91.423698
107.072891	11063.466797
107.08046	67.122169
107.162552	10.812893
107.566856	21.107048
107.602554	15.178001
107.876434	11.238438
108.138794	22.305235
119.050285	131.9729
119.085854	118.215462
121.088783	1133.555908
122.096146	18494.755859
122.108551	144.050629
123.079407	329.230835
123.451096	13.573416
134.096283	61.296158
147.080856	544.327759
149.095642	73.510658
223.099762	67.446396
238.123795	148.607025
255.123322	110.001526
256.133484	5482.336426
296.167206	571.684631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228175
PEPMASS=517.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ispinesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3
INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228175
SCANS=16692
57.070061	93.668678
58.065365	106.991806
65.038399	314.157379
86.095825	1522.030273
91.054123	26856.996094
91.068604	216.304596
109.064171	177.883392
119.049057	23434.234375
119.061646	1052.330933
175.123093	192.067505
176.106674	10194.280273
235.062973	122.263847
247.180527	4042.188477
266.154327	640.265625
325.10907	791.290161
327.101379	94.159515
337.225616	174.390594
368.114929	99.975426
368.138336	77.079758
410.164276	303.457458
412.1633	192.408936
500.208191	274.092743
500.22702	150.830338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228176
PEPMASS=280.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tezampanel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CC2CC(CCc3n[nH]nn3)CCC2CN1
INCHI=InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)
INCHIAUX=ZXFRFPSZAKNPQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228176
SCANS=16693
37.007126	87.469917
39.023201	180.701508
41.038826	173.01236
42.035069	824.467041
44.049545	159.774582
45.044327	92.597527
54.033829	276.225952
55.05521	222.640793
56.049763	5676.3125
57.044727	261.998901
65.038605	180.98201
67.05397	3335.170166
67.059509	163.463745
69.072235	119.719505
70.065208	262.897125
71.060822	337.53064
74.023987	1523.080811
77.038612	874.625427
79.054192	2447.907715
80.049576	952.584961
81.069519	3521.030273
82.064865	636.246826
88.038971	563.822205
91.054474	2213.320312
93.057671	479.983124
93.06971	2252.089111
94.065338	3963.681396
94.07225	368.342316
95.085732	3204.996582
96.081039	432.147247
98.096939	115.902748
101.046371	104.908379
103.054253	240.914566
105.069145	1700.091553
106.064453	263.317596
107.085236	644.180786
109.101616	880.17926
115.054886	75.115799
117.069313	170.225967
119.085823	720.489563
121.100479	765.279968
123.116386	480.933655
129.069305	186.677338
131.085464	446.238312
132.080322	407.005035
133.100937	732.053406
134.0961	195.700958
135.115356	337.989288
136.112274	1530.229858
137.131897	422.30661
138.12767	5644.741699
146.097015	211.840927
147.115372	204.658218
162.127625	572.745483
164.143112	4991.403809
164.203018	23.920742
172.110535	240.468262
177.137848	726.655396
178.615616	18.323214
182.118179	231.54245
183.123688	469.366486
189.138535	1670.630127
191.154724	1497.886963
192.163574	106.567169
194.117157	186.951645
206.165329	4149.788574
207.150528	95.518272
236.15213	868.943237
236.990631	10.359753
902.21106	10.640247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228177
PEPMASS=358.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=rosiglitazone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
INCHI=InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
INCHIAUX=YASAKCUCGLMORW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228177
SCANS=16694
39.023903	143.158371
41.039623	321.625153
42.033745	212.336227
44.477581	47.910213
51.023201	425.083954
53.038464	414.504456
56.050125	626.19812
58.065308	1109.79541
65.039749	182.016632
67.041367	286.732513
67.053833	320.224487
73.375618	14.119941
77.038544	262.962189
78.033791	6175.032715
78.044426	100.80896
79.05426	253.202164
80.049736	7096.218262
80.057175	187.493469
90.048531	92.885658
90.503227	38.027107
91.053963	1101.401245
92.049255	987.40332
93.043152	85.545052
93.057297	2924.464111
93.998543	32.420193
94.052567	2815.493164
94.065147	11243.03418
94.080086	33.174747
94.145737	31.968882
95.060524	2543.454834
96.043335	240.66629
104.048691	224.479202
105.070053	477.563629
106.065308	3546.609619
106.082726	80.066193
106.913261	26.739477
107.022293	56.916615
107.048744	214.235992
107.06044	9298.255859
107.085815	40.488899
107.294563	37.181305
108.056664	118.187088
108.080315	547.078125
108.740997	14.532644
109.07605	2187.454102
109.158836	22.944199
116.049995	132.631699
116.060768	43.520893
117.056107	81.252937
117.068855	191.84079
118.065239	431.936066
119.060471	11617.834961
119.07415	127.138168
120.055283	67.60614
121.066139	63.440685
121.075844	10392.925781
121.085762	178.462601
122.070778	88.423935
132.169342	21.931696
133.064926	1979.775757
133.075012	600.476685
135.026474	258.709656
135.060669	69.385437
135.079453	193.541122
135.091461	77365.117188
135.10556	527.152832
135.113754	19.021233
135.42923	32.030998
135.629608	19.512125
135.764374	33.115276
135.777664	24.076168
135.97905	17.782907
135.994293	32.826553
136.015289	35.356121
136.149887	11.57996
136.176529	14.532269
136.288574	36.861221
136.296219	12.197755
136.407028	38.542778
136.485916	25.211557
136.55748	13.696233
136.762207	28.641579
137.09317	100.910378
137.718063	17.030872
147.082764	66.883507
151.022552	65.025459
151.056976	147.065323
242.136322	86.945969
242.144211	238.443924
287.122528	162.608902
358.049622	109.896347
358.059967	36.846519
358.121735	18797.720703
358.141663	262.811371
359.666595	11.040354
360.431641	11.596033
361.10437	49.047443
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228178
PEPMASS=329.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bergenin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(O)cc2C(=O)OC3C(OC(CO)C(O)C3O)c2c1O
INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
INCHIAUX=YWJXCIXBAKGUKZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228178
SCANS=16695
43.017609	145.966324
45.033703	76.952248
51.023254	114.384018
57.032516	78.800461
61.028538	131.55957
65.039078	162.605896
67.054451	50.888424
69.03331	156.570923
71.012001	111.603233
73.029396	128.720688
77.038727	418.669464
79.055321	237.262039
81.032837	67.371117
82.041389	212.133209
83.013748	31.171566
85.029228	177.521194
86.121811	10.284527
89.039558	102.053833
91.054192	222.635513
93.033401	314.333099
95.048004	24.264891
101.039459	124.535606
102.046188	177.428406
104.998535	15.081384
105.033508	117.965553
105.070053	34.015514
110.036118	110.591255
113.038208	86.151115
115.052361	152.457626
118.038803	126.646179
121.029373	217.088669
123.04509	35.552357
124.015938	78.794868
130.040421	91.672691
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133.028351	573.355103
133.063568	43.105713
136.016281	124.973846
136.052032	64.409439
138.030579	358.514771
143.012512	66.075279
143.049927	62.992355
145.028473	64.15712
147.044022	273.883484
149.057312	182.736084
150.030731	530.955261
151.039581	780.969971
152.008743	182.951721
153.056305	229.596954
159.044464	439.486298
162.031204	184.147583
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165.05545	57.146072
166.021423	210.599442
166.027313	89.075272
169.049179	18.919847
171.043716	51.524117
175.038483	332.98642
176.048004	348.153656
177.018204	432.890747
179.033737	264.975159
180.003815	108.357895
181.049362	1323.592041
182.02243	37.431168
187.040421	301.430328
189.051987	72.96373
190.024612	37.927406
191.032928	703.635498
191.070175	73.481827
192.382294	13.814632
193.012848	84.723808
193.04895	586.21936
194.020905	224.681946
195.028854	739.508728
197.04454	484.199158
199.036514	121.855576
202.026077	200.212357
204.03862	76.639084
204.047241	58.261738
205.047684	639.63147
206.020782	142.559998
207.028717	283.721497
207.063828	79.441208
209.043518	546.37146
211.023422	145.196625
211.061401	79.324203
214.025726	113.951859
216.037628	217.943832
217.051392	336.343109
218.021637	20.931189
218.217026	12.071216
219.028946	315.887817
219.066391	320.920654
221.045883	219.547256
223.022766	702.321045
230.020737	43.643364
232.035095	179.690414
233.045578	759.612671
235.061798	56.881805
245.043747	257.470978
247.059875	250.970413
251.052383	50.303337
257.045868	90.269356
260.030579	133.89595
263.05481	203.31311
293.073303	41.954983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228179
PEPMASS=288.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228179
SCANS=16696
50.015526	104.43795
51.023308	726.865356
55.018772	724.708679
56.049717	440.703979
57.033878	213.1931
65.039009	274.285583
77.038628	19144.783203
77.046211	86.959747
77.09745	11.80115
77.296165	27.1931
78.045639	298.243195
79.054443	1588.595581
81.03318	99.781021
81.068947	199.328705
91.024673	86.126976
91.05439	12039.891602
93.031555	93.331573
93.070198	9965.683594
93.079247	193.170303
94.041435	305.827026
95.049355	1062.323608
102.04702	354.533295
103.039825	156.927658
103.054184	18488.375
103.06369	196.95488
103.071831	34.628174
105.045059	527.772888
105.069763	6773.552734
105.288216	34.977001
107.04921	1294.371338
109.065308	1015.217529
115.053055	245.467178
121.033485	61.855774
121.064888	31531.933594
121.073746	200.367767
122.081467	67.974121
122.156441	18.991375
122.180748	22.801149
122.423218	44.778149
133.056015	116.189476
133.064835	3195.320312
135.067184	244.854507
150.091354	9124.269531
151.076996	186.216095
214.798538	10.599425
270.149475	1030.512451
445.667419	11.19885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228180
PEPMASS=270.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ritodrine [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
INCHI=InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3
INCHIAUX=IOVGROKTTNBUGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228180
SCANS=16697
249.829514	10.508183
395.906372	10.508183
967.491028	10.491817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228181
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DX-52-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(CO)N1C(C#N)C3CC(C(=O)O)C(C1C2)N3C
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INCHIAUX=YGWHMSNGVVTUIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228181
SCANS=16698
27.191492	20.0
33.63345	20.0
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259.154755	154.83313
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420.026001	20.0
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882.170166	20.0
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1065.057495	20.0
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1194.12085	20.0
1230.209961	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228182
PEPMASS=355.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=roscovitine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
INCHI=InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)
INCHIAUX=BTIHMVBBUGXLCJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228182
SCANS=16699
20.780176	55.356426
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65.038872	1212.744507
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239.104614	233.88591
240.102753	41.521709
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241.10173	64.380493
241.119492	7105.011719
241.139648	23.356279
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241.971313	19.512012
245.153061	209.4021
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247.166534	348.138947
249.14595	37.339115
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281.151947	137.727234
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283.166992	11800.384766
283.185638	44.642155
284.444519	13.40714
295.157654	97.068169
295.166412	1101.874268
296.150665	359.823273
313.177917	2583.04126
313.200226	25.445847
337.2146	2251.571777
337.224609	52.966919
338.187805	42.505264
338.199768	194.531296
355.210144	179.570358
355.223877	13788.514648
355.244324	27.354681
355.283936	60.955429
356.298889	11.807094
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356.955688	34.166904
357.205292	21.06785
357.226227	77.886581
357.824036	23.982891
359.116211	19.694736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228183
PEPMASS=550.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3
INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228183
SCANS=16700
26.053783	11.0
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634.123535	11.0
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1268.491577	11.0
1271.648438	21.0
1296.094482	11.0
1298.742065	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228184
PEPMASS=528.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=daunorubicin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1C(=O)c1c(O)c3c(CC(O)(C(C)=O)CC3OC3CC(N)C(O)C(C)O3)c(O)c1C2=O
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INCHIAUX=STQGQHZAVUOBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228184
SCANS=16701
39.023724	79.60865
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335.093903	77.972176
363.086823	2578.612793
363.114258	27.421053
592.311951	52.62608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228185
PEPMASS=286.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Araprofen [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)
INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228185
SCANS=16702
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263.292389	11.0
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654.213562	20.0
778.000183	12.0
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873.700562	12.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228186
PEPMASS=268.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Araprofen [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(=O)O)c1ccc(Nc2ccccc2C(=O)O)cc1
INCHI=InChI=1S/C16H15NO4/c1-10(15(18)19)11-6-8-12(9-7-11)17-14-5-3-2-4-13(14)16(20)21/h2-10,17H,1H3,(H,18,19)(H,20,21)
INCHIAUX=YYPDYJQOBSZWHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228186
SCANS=16703
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318.441986	11.0
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398.899567	11.0
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513.77771	11.0
517.887024	11.0
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523.017944	20.0
533.32666	11.0
548.993042	11.0
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554.024048	11.0
564.125	11.0
591.517151	11.0
630.916138	11.0
672.138916	11.0
680.40564	11.0
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699.680603	20.0
767.104126	11.0
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790.27948	20.0
791.692993	11.0
798.051636	11.0
863.332458	11.0
870.639221	11.0
882.748718	11.0
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907.407837	11.0
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960.741638	11.0
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970.972473	11.0
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980.765503	11.0
987.071472	20.0
994.227417	11.0
1035.333862	11.0
1042.705078	11.0
1050.937256	11.0
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1070.168701	11.0
1094.328613	11.0
1146.837646	11.0
1148.135864	11.0
1162.892456	11.0
1183.161133	11.0
1197.205566	11.0
1203.583008	20.0
1205.414551	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228187
PEPMASS=533.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1257628-77-5 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C#Cc2cnc3[nH]ncc3c2)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1
INCHI=InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)
INCHIAUX=TZKBVRDEOITLRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228187
SCANS=16704
99.091621	43.293732
101.10733	350.622894
101.116417	13.330054
169.088013	14.381255
176.061249	13.402323
177.071579	19.15597
188.433868	17.13175
204.078842	44.94231
232.087967	15.076108
260.081329	1326.160278
260.091858	41.139881
261.082184	52.819763
433.126129	99.542259
434.139679	11.496325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228188
PEPMASS=342.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228188
SCANS=16705
20.850948	105.0
21.279852	11.0
28.013329	11.0
29.386398	11.0
37.969357	11.0
38.014858	135.0
41.039833	102.0
41.525223	11.0
43.632149	11.0
44.873344	11.0
45.172638	11.0
52.462852	11.0
55.018719	109.0
56.737469	11.0
58.915848	11.0
59.049358	558.0
59.055771	115.0
69.03434	145.0
72.933655	11.0
77.038551	232.0
77.044777	98.0
79.054138	661.0
81.07193	99.0
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89.368683	175.0
90.047035	95.0
91.693916	11.0
93.070038	221.0
93.27227	11.0
98.00885	20.0
99.237923	11.0
99.544815	11.0
103.05397	62.0
105.069389	825.143066
106.042496	129.0
107.032997	17.0
107.04937	7473.046387
107.060623	101.0
107.065498	117.0
107.073029	4962.0
107.083374	42.0
107.089874	106.0
107.115883	28.0
107.146767	25.0
107.232948	26.0
107.247589	12.0
107.254089	11.0
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107.604088	57.0
107.651337	20.0
107.670898	14.0
107.682304	29.0
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109.011406	39.0
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113.902573	32.0
119.084389	74.0
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122.096146	11935.035156
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122.517776	29.0
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123.075439	134.718246
123.079613	393.281738
123.092133	121.0
123.109558	105.0
123.507202	23.0
123.643387	13.0
124.141617	25.0
133.467896	11.0
134.098267	126.0
136.088028	32.0
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150.099457	129.0
151.053452	11.0
162.090607	128.0
164.706543	11.0
169.113678	11.0
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190.692429	11.0
199.280228	20.0
202.074707	21.0
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226.121811	115.0
231.902069	11.0
235.252975	11.0
244.93837	20.0
248.104691	11.0
255.903381	15.0
256.133972	2926.50415
257.155975	103.0
268.172211	90.0
268.722931	14.0
270.915802	24.0
285.952301	11.0
288.422272	11.0
296.166199	269.0
296.187805	15.0
298.853546	11.0
299.233795	11.0
303.815552	20.0
462.507935	21.0
497.966675	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228189
PEPMASS=364.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Efaproxiral [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1
INCHI=InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
INCHIAUX=BNFRJXLZYUTIII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228189
SCANS=16706
81.030136	134.806595
134.098846	28.210941
278.114288	534.408508
278.130554	18.630714
279.113525	27.131134
364.154449	19.586723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228190
PEPMASS=517.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ispinesib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)N(CCCN)C(c2nc3c(ccc(Cl)c3)c(=O)n2Cc2ccccc2)C(C)C)cc1
INCHI=InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3
INCHIAUX=QJZRFPJCWMNVAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228190
SCANS=16707
55.05484	85.003601
56.049324	60.097832
57.070225	253.448151
58.064728	292.417114
58.358715	47.052654
65.033737	32.311039
65.038612	775.886047
65.653214	29.151285
68.918945	48.831951
84.081169	112.25206
86.096367	4270.784668
90.990746	43.85957
91.030777	44.246696
91.042374	53.489475
91.045166	164.050201
91.054321	71231.320312
91.066116	1176.788086
91.144707	22.139065
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91.331657	158.194122
91.337807	69.204666
91.706123	34.435112
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100.112427	87.843735
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119.00396	51.800072
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119.049286	63950.253906
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119.218117	49.963478
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119.366516	83.292175
119.373703	53.497982
119.448021	45.305389
119.54464	21.418301
119.704224	36.645496
119.775215	20.411377
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162.089615	79.244591
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176.114044	94.176704
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224.142151	160.798904
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246.173309	142.026428
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247.18071	8770.537109
248.65036	23.463682
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266.154419	2015.420166
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292.101532	38.955433
325.110291	2708.088867
325.130371	28.781006
327.102234	28.180882
337.218262	67.134232
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366.137604	282.928345
367.105682	39.280624
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368.118652	322.510468
368.134674	132.521088
370.110779	61.407516
370.124756	79.973114
409.178711	454.837128
410.163147	1253.000977
412.156342	122.945206
499.208313	71.590294
499.227264	1365.125854
500.211273	1093.42627
501.19458	58.862057
501.22583	53.685024
502.18985	99.169884
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228191
PEPMASS=316.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(CC1(OCP(=O)(O)O)CC1)cn2
INCHI=InChI=1S/C10H14N5O5P/c11-9-13-7-6(8(16)14-9)12-4-15(7)3-10(1-2-10)20-5-21(17,18)19/h4H,1-3,5H2,(H2,17,18,19)(H3,11,13,14,16)
INCHIAUX=IMAMTECZRBMXGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228191
SCANS=16708
43.018517	433.016602
43.054836	85.656326
46.96838	343.706085
53.038902	954.45459
64.978622	2929.313721
71.049057	3552.08252
82.042091	107.056404
82.988258	72.402206
94.989014	1647.071167
107.035316	106.423775
109.050484	271.844788
110.03466	2105.186768
113.000076	516.317261
134.046326	282.711731
135.030182	3872.889893
152.056427	8233.711914
153.041565	150.096039
153.053146	192.238342
165.029175	348.178741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228192
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228192
SCANS=16709
39.023029	116.655075
44.050262	95.674995
45.033062	68.674744
56.049313	166.018784
58.064556	545.057495
67.054268	18.027332
69.070488	550.183838
72.080902	555.174988
74.060562	134.647675
84.080505	197.238708
88.072769	24.288609
90.091026	208.855637
98.096207	225.699402
100.075455	80.904022
102.091057	2656.005127
102.099007	117.741158
127.038124	78.489258
130.124451	38.681789
156.066849	262.317596
158.153976	2109.451172
158.173843	47.449978
163.018845	79.300003
164.026443	183.134399
166.025955	65.37104
179.037292	1799.602905
181.0345	107.713623
191.037369	694.876099
205.051819	131.583435
247.099304	7539.421387
336.183014	506.694244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228193
PEPMASS=481.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228193
SCANS=16710
55.054447	808.040833
56.050388	46.522694
67.054214	45.573593
70.065598	77.316521
77.038284	47.833611
81.070038	61.577557
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91.054222	98.472633
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103.052353	37.02615
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110.09581	237.630249
115.05217	54.411041
117.068214	240.364822
119.084465	129.118469
121.06485	342.282166
122.097336	60.282825
129.070023	110.450348
130.064621	65.055946
131.073196	105.650352
133.06427	76.948792
134.071533	144.955811
134.096741	38.268425
135.079529	324.62381
136.050781	51.484264
138.066193	41.195503
144.057114	52.144199
145.065796	220.902466
146.072464	491.77652
147.066986	395.284698
149.060471	63.868229
150.067993	473.115387
151.075577	485.002838
158.07077	93.045959
159.067551	115.003937
159.082062	77.852524
160.07518	143.074005
160.083466	35.469337
160.088394	480.399292
161.056168	49.837196
162.067307	118.270866
162.091034	780.077454
164.082809	197.292084
165.090866	3502.651855
172.079468	54.794437
172.088028	162.519943
174.066513	48.435444
174.091263	106.219193
174.105164	42.11137
175.073273	64.490158
176.065826	78.728851
176.072052	62.722038
176.083389	332.654327
177.075989	140.610229
177.080383	170.329575
177.091187	1831.674438
179.106796	826.277344
185.120468	59.950855
187.097565	48.985413
188.072205	38.091484
188.08577	83.978722
188.101181	36.819016
188.107483	45.338223
189.091354	170.442932
190.08699	681.901917
190.098373	48.322407
191.107117	987.158691
191.114944	53.128769
192.102432	1693.122681
192.112106	59.651138
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228194
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016228194
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228195
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016228195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228195
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228196
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228197
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COLLISION_ENERGY=N/A
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228197
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228198
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(-)-Epigallocatechin gallate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
INCHIAUX=WMBWREPUVVBILR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228198
SCANS=16715
53.002251	348.623993
55.019501	100.43679
79.017448	221.20932
93.033348	415.480774
98.096115	92.880585
115.014786	79.889534
123.044456	956.719971
125.02317	687.945068
127.039619	118.65451
135.04306	137.04718
139.038956	19386.027344
139.066498	26.478588
140.053879	90.875031
140.082474	16.517933
151.039429	552.727417
153.018433	1875.346313
153.053635	64.10453
163.040146	367.473541
177.053299	116.142784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228199
PEPMASS=353.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H20N4O6/c1-8(2)13(22)24-6-9-11(20)12(21)15(7-16,25-9)19-5-4-10(17-3)18-14(19)23/h4-5,8-9,11-12,20-21H,6H2,1-3H3,(H,17,18,23)
INCHIAUX=ZITHQKXESSEFHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228199
SCANS=16716
41.026314	152.825439
55.01791	250.265106
56.04961	2072.986084
57.033752	80.446907
66.033951	685.645874
68.037399	88.011078
69.044235	354.4599
81.044746	437.822784
83.060387	10012.334961
84.056686	147.464478
85.028465	562.901489
85.04113	127.603897
89.059914	141.402603
95.023827	3015.860352
96.008163	772.242188
108.055252	14073.731445
109.03933	13535.375
125.757156	80.86058
126.018356	45.424751
126.049545	32.323143
126.055779	92.787621
126.06636	179117.3125
126.07959	3956.206787
126.392509	371.999268
126.441467	37.955692
126.65741	22.117266
126.675087	27.586325
126.748703	69.486633
126.870003	15.139419
126.899101	62.805199
126.946877	23.011076
127.06324	1719.749512
127.124878	14.469059
127.325066	26.564171
127.399506	23.117266
127.521065	34.849506
173.080505	75.670357
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228200
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228200
SCANS=16717
41.045551	32.18803
42.034161	440.269684
55.053596	224.018234
56.049477	3890.747314
56.05608	23.894976
58.065498	167.119965
67.029953	86.700027
68.049156	250.215881
69.03299	94.09716
70.065094	1893.013306
72.080063	209.065994
77.038017	219.460297
80.035515	73.152435
82.065811	94.142754
83.060364	344.006165
84.080856	17681.964844
84.08815	289.775269
84.46167	38.175533
86.09568	154.181442
91.054192	131.41803
96.08165	271.600311
104.049469	993.283813
105.058495	103.48703
106.064568	63.890461
111.091393	856.905457
112.075249	188.046295
114.091484	507.9646
117.05674	352.458282
119.072403	776.44342
119.07933	137.093567
120.066719	142.782257
121.087166	68.491005
130.064392	1041.814819
131.058701	160.878464
132.080582	1588.897461
132.086639	206.376846
134.085068	291.761658
143.073074	27.296967
144.080536	428.718719
145.075653	401.996185
145.088318	639.365112
147.09169	775.810242
157.077499	88.748932
159.092407	363.679321
159.104523	55.766506
167.659393	30.86656
173.107727	205.94725
188.123901	78.738701
188.132965	321.5289
200.078522	67.757324
218.142014	93.795311
224.090988	64.455551
227.106277	61.630077
228.099167	446.318481
249.099335	106.516106
262.110199	28.769854
302.116333	166.80307
304.127777	319.248596
314.114166	73.261543
316.130157	865.625488
317.138519	136.34642
328.12738	75.299217
329.12561	890.649902
329.131531	31.614216
329.145935	34.773548
330.134003	51.345238
330.14151	133.472885
330.148926	48.975262
331.141174	637.894653
343.141541	2211.95459
344.165131	111.156204
345.157501	1642.105347
356.148865	85.518951
357.157318	2675.17627
369.157898	452.103424
371.1716	1057.464111
381.156281	76.099846
383.174683	209.050217
384.168274	1082.662354
384.960388	73.453392
385.175934	10668.710938
385.198395	93.53112
387.17157	155.525864
388.198425	395.91452
388.215179	64.359459
398.187134	42.968407
399.190674	836.068054
413.207306	1173.610962
414.189148	59.978207
414.214905	10446.451172
414.239349	52.341885
415.184235	1400.88147
416.193939	52.66795
416.940887	19.293026
426.21582	260.488342
444.029327	15.043887
444.207886	109.987411
444.225128	27735.773438
444.248901	159.66748
445.11795	17.35318
445.273956	30.510294
446.083618	44.633522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228201
PEPMASS=458.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228201
SCANS=16718
322.162354	32.195053
440.197052	37.376644
458.205566	383.998352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228202
PEPMASS=436.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228202
SCANS=16719
27.226274	32.656796
42.035065	107.066132
77.038406	936.077698
79.054184	2411.614746
79.062592	147.509323
91.054031	1076.440552
92.050133	104.292923
93.05687	159.481323
93.069984	1326.130737
94.064995	527.325073
103.054108	12732.195312
103.066116	166.474228
104.703423	10.621581
118.064812	933.916016
119.049629	241.622192
120.022095	108.588051
120.033707	78.785873
120.050034	56.179359
120.062294	65.855461
120.080521	63128.921875
120.093689	501.277069
120.245247	17.458595
120.39856	26.586628
120.779724	24.937357
120.795258	12.988722
121.026665	14.853838
121.064651	5864.007324
121.123024	29.558189
121.150246	20.707191
121.355316	32.837463
121.639107	11.46909
121.714409	37.795994
121.791985	16.389399
121.841003	10.961033
122.048256	32.99337
122.060402	61.377148
131.060471	45.68021
131.07254	77.07209
134.084213	166.205063
135.0923	261.446625
136.07634	313.713379
144.08049	101.998978
145.077042	38.26725
146.060501	94.169426
147.091721	380.549469
163.08577	67.467743
164.070862	108.694221
181.086441	71.647774
209.118301	105.148026
222.127686	475.806335
240.138367	20069.662109
240.17276	56.838509
241.12616	60.009186
297.148193	214.7043
298.15448	1772.077515
299.161377	158.217422
400.206055	48.575237
418.207489	100.552307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228204
PEPMASS=362.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(C)(C)C)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C17H23N5O4/c1-8-9(6-26-15(25)17(2,3)4)11(23)5-10(8)22-7-19-12-13(22)20-16(18)21-14(12)24/h7,9-11,23H,1,5-6H2,2-4H3,(H3,18,20,21,24)
INCHIAUX=JHHJZTNVVDMCHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228204
SCANS=16721
39.023346	253.71759
40.571053	47.009777
41.038685	690.152283
43.018055	389.491089
43.029007	323.887207
53.038528	890.003662
55.028957	381.062683
57.046314	76.183571
57.070023	10401.073242
63.021938	149.468323
65.038773	2985.343262
67.054756	208.047302
69.032852	200.242416
77.038269	436.95752
79.054199	5427.890137
79.062927	75.915604
80.026726	94.780022
81.069855	12297.121094
81.076942	314.344482
82.039711	318.637909
85.064262	250.383591
90.996506	44.989948
91.029808	89.065804
91.053955	59961.164062
91.066193	448.819305
91.290154	32.035305
91.331223	96.027779
91.337257	55.142998
91.625687	24.306696
91.645256	41.296494
91.655754	28.65683
91.698097	18.251759
91.85527	31.81912
92.067291	52.143433
92.155296	31.215212
93.007965	33.739349
94.040123	311.972382
96.851776	71.277092
97.065117	351.385834
103.074417	320.43335
105.043144	50.695396
107.03595	433.569885
107.048775	137.642242
109.050735	2064.511963
109.064575	6817.834961
109.074699	31.309942
110.034721	13720.208008
110.047882	88.247604
110.199455	33.040447
128.045776	146.79892
134.046371	1269.134888
134.768219	66.497398
134.954712	46.803566
135.030106	37940.910156
135.039597	57.750385
135.590942	23.292744
135.71402	18.183762
136.026276	664.373474
152.056503	102300.640625
152.07164	1223.783325
152.211166	15.584651
152.414703	128.504272
152.732971	27.319775
152.754776	19.709244
152.880157	17.341461
152.898758	34.722931
152.931763	18.93391
152.974411	36.387436
153.040359	1782.713989
153.054291	38.614578
153.528473	31.602934
153.570251	19.903105
153.622055	47.880245
242.101883	208.665375
260.114471	286.112396
278.124268	142.096054
362.181793	602.216248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228205
PEPMASS=553.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228205
SCANS=16722
39.022423	39.490604
39.027451	46.485718
42.033627	166.281509
43.01741	50.575573
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53.039421	90.638298
55.054386	887.865723
56.04977	1162.641602
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65.037987	72.967773
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68.049545	342.816223
69.033638	108.391197
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72.044495	1332.905396
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82.06501	1873.485718
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108.08078	43.820206
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184.07045	154.130005
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219.149948	103.111412
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241.168488	97.2407
242.155212	46.622952
244.169083	99.831055
245.167603	77.941628
249.116486	37.060459
259.180206	1144.62146
293.142151	138.424179
294.143799	96.479027
295.141785	89.610817
333.137939	1442.800903
335.132263	238.471146
335.1521	42793.324219
335.174103	350.69516
336.134521	79.200836
336.142822	111.781677
337.095642	54.680271
337.128784	70.409218
337.136993	46.734795
337.149323	13938.670898
337.166443	82.787117
338.145111	32.226433
382.204346	343.718536
382.209229	106.842888
383.187195	34.34869
384.201233	168.696274
385.207642	90.813782
400.215424	916.014221
400.233337	42.532776
402.209839	290.866333
493.272369	39.097191
494.254028	165.016434
496.266296	40.347141
511.283539	238.323151
511.322174	36.59705
512.283569	124.91317
513.283386	232.534973
536.267029	2189.623779
537.259338	56.774006
539.286377	42.386471
552.73822	34.953999
553.259277	136.951416
553.273743	92.964928
553.294128	23845.486328
553.324646	106.291695
554.33551	51.490211
555.119324	34.200764
556.328186	35.726299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228206
PEPMASS=456.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228206
SCANS=16723
70.065178	423.586029
70.076828	19.35635
84.081551	199.542358
86.098099	60.311054
114.0914	5269.091309
123.080383	50.723305
456.195648	22.394018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228207
PEPMASS=434.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228207
SCANS=16724
41.038937	284.715973
42.01123	30.744204
42.034031	1770.411743
42.040501	100.040627
43.054012	108.100441
44.049862	58.844902
45.033688	531.933716
51.024727	81.88343
53.039337	166.707306
55.017712	180.937637
55.054935	76.241943
56.048775	328.374847
56.057697	82.936119
58.06509	365.859131
65.037842	71.003258
66.046036	40.381573
67.053795	336.994263
68.049294	424.550903
69.033333	145.082367
69.070221	291.040436
70.064911	11059.480469
70.074265	240.846268
72.044968	165.831329
77.037888	269.843323
79.054176	1187.52063
81.069862	2759.70459
81.082451	47.365635
84.072517	33.168941
84.080574	4362.756836
84.087952	71.093933
85.052658	289.649353
86.059784	118.72242
86.096497	1393.430664
87.045326	62.198116
87.067657	73.611481
88.075882	271.498962
91.054001	1271.846802
93.070534	201.775742
96.080063	202.494354
97.065224	848.750977
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99.043343	152.161331
100.046577	75.791016
100.075867	51.312492
103.054192	907.011169
105.068413	45.725822
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108.057396	45.793213
109.065086	1379.413452
111.07975	66.699364
112.075417	168.080582
114.031326	84.881676
114.059906	97.862968
114.069672	58.403748
114.080299	187.990875
114.091309	78698.609375
114.104141	753.076233
114.401825	40.301559
114.665886	30.603458
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116.1008	58.027317
117.033211	78.750008
119.084564	72.709534
121.064049	421.115112
124.052589	69.402756
125.057861	72.171425
127.075432	121.615326
130.085999	174.343536
131.049072	334.80011
132.101639	6608.21875
133.098099	51.954224
135.044312	65.396721
135.079407	200.772446
135.084778	44.901466
139.075195	613.654785
141.091171	390.632751
147.043396	361.750092
149.059341	947.315735
149.069717	50.856121
149.095795	83.584442
151.038315	89.736816
155.087143	144.086746
157.100784	49.861275
158.110886	53.321392
158.920258	34.67374
159.043625	7835.60498
159.081467	56.360394
161.055542	80.173508
161.06189	247.205399
162.065964	68.468719
172.086761	43.887569
173.061371	43.138931
173.095047	42.246429
174.103256	162.165222
175.075897	225.376251
177.054886	1353.906616
179.070221	202.452255
185.098373	73.99852
187.111069	86.598816
193.049011	45.005165
195.014832	30.080433
195.065216	10491.260742
195.079254	97.609756
195.089706	30.342255
200.082962	40.319141
202.097687	154.635239
205.052078	35.420692
207.064987	7454.236328
207.078857	71.888878
207.085693	34.863483
239.1064	45.313152
261.105957	63.025696
261.112244	492.836975
275.127716	203.248672
285.099121	105.429588
285.112	7009.425781
285.125854	102.557358
286.131866	49.190678
303.123108	1359.111084
347.147919	679.802734
434.217743	4694.352539
435.203339	38.988834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228208
PEPMASS=461.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abediterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
INCHI=InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)
INCHIAUX=SFYAXIFVXBKRPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228208
SCANS=16725
55.054527	2925.474854
83.085388	446.779114
83.091064	165.921478
84.081375	311.35675
91.053825	1523.693359
98.097084	383.707153
110.096741	302.417816
112.112625	1134.660156
123.06044	371.658997
141.050964	228.806961
145.065964	178.987091
158.059937	249.337494
162.054947	95.479095
170.056488	102.443642
174.056137	1151.357422
176.06926	278.896912
185.074677	111.520905
186.052658	136.527252
188.070312	2868.686523
202.072632	602.532227
203.081879	2372.100586
213.06279	138.977463
215.080124	279.482269
217.09848	509.08316
256.130707	187.755524
285.160004	7499.645996
287.08902	33.25082
403.201721	1349.613037
423.208618	5168.42334
443.216095	673.883972
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228209
PEPMASS=310.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CK1-IN-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1cc(-c2c3C(=O)OCc3ncc2)c(-c2ccc(F)cc2)n1
INCHI=InChI=1S/C17H12FN3O2/c1-21-8-13(16(20-21)10-2-4-11(18)5-3-10)12-6-7-19-14-9-23-17(22)15(12)14/h2-8H,9H2,1H3
INCHIAUX=XISSYJGQGSMWHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228209
SCANS=16726
42.034122	202.812744
51.022564	231.662384
54.033863	50.001549
65.038788	887.607483
75.023415	106.831924
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78.034111	742.163574
78.044586	77.571404
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102.033386	229.591156
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104.049248	1403.170288
105.034019	202.39064
105.060188	54.44326
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106.074326	61.068958
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213.081787	231.319656
221.063538	156.040039
222.07103	300.186249
223.0681	379.099976
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224.051163	93.565628
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226.066025	93.063019
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227.099319	63.518986
234.071503	50.195213
235.066925	97.913834
236.079849	58.856716
236.090134	89.127167
237.081589	729.514954
238.064987	154.297653
238.089554	134.014893
238.099869	127.874138
239.098068	433.816162
241.076675	444.181305
250.079895	120.957001
251.061234	115.145439
251.083694	191.807602
252.08345	57.863876
252.092819	2957.594238
252.116531	81.580521
253.077698	141.679169
254.087631	75.081146
254.107224	512.025208
262.097687	166.38826
264.078308	75.679283
264.093842	1383.41626
265.075684	102.209503
265.085236	91.413857
266.072083	556.126892
266.108643	626.19104
269.072235	857.748779
280.087036	464.537964
282.103668	3613.725098
282.112335	146.247879
282.122589	88.881546
292.088806	910.699036
295.076569	127.294159
310.098694	37398.015625
310.119232	282.517578
311.125305	55.0746
312.099274	53.517147
312.113037	62.383915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228210
PEPMASS=340.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1262770-73-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1
INCHI=InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
INCHIAUX=DGRJOOOHPBSAHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228210
SCANS=16727
32.223709	19.016434
40.569527	20.563288
42.033493	26.130611
44.97427	47.914768
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44.984344	105.37751
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284.095795	649.640869
340.158691	7993.789551
340.17691	44.427155
340.185028	41.112431
342.154236	166.892258
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228211
PEPMASS=495.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1
INCHI=InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)
INCHIAUX=HVIGNZUDBVLTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228211
SCANS=16728
53.038074	70.264885
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132.055756	87.64566
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163.09935	78.502663
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170.070984	64.452522
211.085266	42.336063
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214.070572	64.678215
253.105682	40.787754
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289.124603	51.64212
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323.136383	1113.575684
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367.162811	979.222656
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381.178558	60.222363
398.140289	128.986649
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415.162048	58.733559
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452.172882	183.444107
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463.180664	121.977699
465.193848	28.633493
467.200958	51.481976
475.192688	71.290901
476.205841	48.619305
494.022614	33.556751
495.089874	50.942116
495.127533	72.565437
495.174438	40.714607
495.206818	48736.921875
495.234283	377.380493
495.397552	17.40276
495.523651	26.478292
495.701324	21.205677
495.870636	21.732519
495.951599	43.260319
496.190918	286.050507
496.260712	31.753298
496.507751	15.239266
496.824066	15.886442
496.84729	42.080372
497.004822	14.437036
497.054688	45.334511
497.086884	23.246521
497.311798	13.453034
497.326996	21.132233
497.823242	25.619905
835.799011	28.644411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228212
PEPMASS=604.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MRTX849 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2c4c(Cl)cccc4ccc2)C3)CC1CC#N
INCHI=InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3
INCHIAUX=PEMUGDMSUDYLHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228212
SCANS=16729
55.055767	45.224323
56.04974	20.687181
70.064972	759.735229
86.326172	18.802475
96.081093	163.007385
98.071899	41.063885
98.086845	62.842831
98.096428	23790.146484
98.107864	193.770706
98.770256	13.974952
99.091957	41.270912
100.005455	14.546392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228213
PEPMASS=432.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228213
SCANS=16730
20.957075	32.49659
37.007008	64.66687
39.023064	156.372925
41.038837	319.669281
43.019291	99.659492
43.029076	32.653896
43.054806	696.829468
43.059448	49.531605
53.038719	298.450989
55.029354	121.735794
55.053936	133.871277
57.070019	1212.954224
65.038498	922.221497
66.046997	59.759762
67.05378	361.333099
68.013298	53.46954
69.033798	77.834435
69.070168	322.477478
71.054214	26.846848
71.085518	1047.203979
77.038597	322.874451
79.054245	2153.811523
79.064888	54.632202
80.022659	24.235554
81.03376	78.365662
81.069855	5986.712402
81.080635	33.752728
82.03904	42.717625
83.084198	81.536682
85.063995	80.952148
85.100952	528.141541
85.107788	28.749943
91.006401	57.291012
91.021759	85.49749
91.031731	23.131226
91.054016	22287.326172
91.06517	177.371368
91.62767	13.952785
91.761757	16.376163
91.781212	16.032593
92.07093	54.958416
93.008278	85.678436
93.069969	205.888916
94.041252	52.763916
95.0858	887.751892
97.063629	43.717476
103.075218	91.045059
107.034477	49.42675
107.048477	96.724159
109.050705	779.796448
109.064728	3112.571533
109.073158	42.103951
109.778694	15.72329
110.034859	5207.231934
111.030869	44.180153
134.046112	515.259888
134.981659	38.290665
135.030106	15393.137695
135.037903	57.694569
135.634323	17.24305
135.702576	10.270686
135.729431	20.178192
135.75148	23.812023
136.027924	387.555359
136.819992	11.555865
137.131638	34.682388
152.018951	14.178475
152.033066	22.030754
152.041641	10.066646
152.045532	27.984282
152.056503	60054.390625
152.071823	447.917145
152.079605	58.877747
152.41481	25.929531
152.422577	10.16003
152.669861	22.136274
152.697266	10.046712
152.72319	10.609211
152.803558	36.693001
152.966553	13.006255
152.972961	17.720659
153.000473	18.882742
153.040741	599.263794
153.054001	505.66687
153.127258	58.819725
153.168808	13.187738
153.258148	16.080584
153.331726	29.904663
153.366409	16.351988
153.394211	11.796736
153.414413	12.904014
153.441345	13.666445
153.512344	12.700032
153.525818	10.088417
153.5672	20.957361
153.619476	12.072633
154.265167	19.817606
155.143585	219.537598
164.056259	73.017128
173.154144	60.990978
242.105057	92.181679
260.113953	161.95546
278.126282	73.324745
432.261169	594.581299
432.274292	26.400185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228214
PEPMASS=454.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228214
SCANS=16731
153.039001	12.689758
174.037155	62.332817
282.096039	52.460819
283.094269	19.759729
454.2435	570.336975
454.279297	17.495203
455.239105	15.593648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228215
PEPMASS=448.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228215
SCANS=16732
38.016315	297.642517
39.023155	2991.624023
39.026684	186.110855
41.038574	5938.775391
41.045567	74.364388
41.775299	14.450569
43.054092	523.450806
45.033718	11102.52832
45.040771	62.450565
55.01717	108.932632
57.070263	1157.410889
67.054611	474.436554
69.035706	81.001068
69.069809	15081.795898
87.081841	239.762894
91.055267	93.221466
103.054451	141.040604
116.989532	82.711563
118.063461	164.795074
142.990128	197.024765
143.005554	49363.851562
143.020584	600.075073
143.358765	10.579575
143.718811	43.259365
145.002884	5338.066895
145.053604	254.647934
146.05542	148.728775
156.043777	1980.100464
158.059204	857.932312
183.061035	237.764008
184.038635	2423.438477
184.049561	180.264252
186.054901	1459.235474
214.049805	3881.143311
225.932144	41.834248
226.067413	32.771931
238.065521	476.158356
245.042801	433.301331
250.466995	61.384315
253.03035	79.882042
273.035797	1290.544922
275.029358	75.619141
276.056763	327.731293
288.059204	125.811256
300.058807	233.522186
301.03125	161.806564
316.056152	366.463379
343.734589	24.419111
343.96524	107.087761
343.98175	94.576241
343.993958	102.589996
344.016937	329.951538
344.049072	202813.796875
344.070648	12836.455078
344.210754	149.552414
344.335632	115.408966
344.587341	262.434265
344.59848	656.004761
344.896332	18.365465
345.034515	89.877151
345.065613	44.217175
345.29895	32.925949
345.351013	31.418715
345.447906	10.554958
345.46637	45.13517
345.62674	32.629715
345.687317	11.908175
345.717072	39.624512
346.000854	21.688061
346.066193	273.018799
346.072906	24.493755
346.184448	30.262426
346.589874	58.286125
346.96167	26.202776
347.019196	23.096832
347.045898	151.20105
347.075775	16.933508
349.153442	12.923089
362.059143	8473.410156
362.086456	62.874687
370.062347	55.844147
374.058044	200.103271
374.071411	77.747429
429.588867	62.714348
429.802795	79.438957
429.94812	47.319016
429.963684	41.665058
430.023895	39.513401
430.122772	112501.5
430.146942	3907.840576
430.302063	72.61731
430.457916	13.286009
430.7341	139.690201
430.785858	24.08713
431.107971	206.259598
431.290955	15.102561
431.340942	24.831264
431.461365	78.030182
431.499695	35.921455
431.528107	46.857628
431.545319	62.036308
431.588776	29.267754
431.759613	20.390398
432.71582	31.129642
432.833984	27.783861
432.993073	15.291219
433.061707	22.826056
433.471344	44.606258
448.13324	5859.769043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228216
PEPMASS=583.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228216
SCANS=16733
97.063652	93.53521
458.151398	16936.357422
460.146088	67.580795
460.152496	304.925232
460.211273	19.542002
476.160278	5486.742188
478.151886	85.762825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228217
PEPMASS=561.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228217
SCANS=16734
45.034115	364.117065
55.017963	176.944046
55.054573	639.580505
55.572842	21.168428
59.049973	84.980888
65.038391	715.097534
67.054695	821.292725
68.022156	97.894531
74.789024	77.199226
77.038307	3652.054932
79.054283	938.074158
80.061958	865.052673
81.069656	86.451546
83.01342	300.181213
83.048729	351.898438
91.054016	30935.224609
91.065086	361.672272
92.068314	184.250488
93.022789	24.405313
93.032623	150.934509
93.069832	11017.325195
93.080383	330.357513
95.048683	344.971649
95.085213	1387.241211
97.064415	508.662018
99.986633	50.865021
103.054329	1142.200806
105.032845	131.711411
105.070061	386.494568
106.040894	363.580566
106.049248	41.073551
107.049538	248.346588
108.056862	4493.477539
117.070419	113.239006
119.049416	607.952026
119.059906	1940.64856
121.028976	591.034851
121.064819	2561.692383
122.033043	34.112339
123.080666	32359.123047
123.089966	179.577438
123.094223	236.524704
123.926338	15.727373
135.043701	187.720093
136.051483	10381.648438
136.064682	162.842987
138.067719	92.330399
148.111969	119.792206
149.071152	640.615845
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151.075592	34802.65625
151.089645	312.815216
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152.751999	24.072779
169.086182	3690.841309
169.096268	69.955956
178.087189	89.832504
178.85878	52.999722
178.935196	89.606956
178.994003	56.745537
179.034714	156.252167
179.07077	215129.828125
179.086395	6547.844238
179.188721	27.219049
179.458466	533.253784
179.466751	568.597839
179.475311	16.083794
179.640564	23.872541
179.709946	11.305259
179.771103	19.9832
179.819046	28.957987
179.837952	23.759207
179.88063	29.799765
179.903244	23.396439
179.917862	10.37402
179.937576	46.849888
179.971664	28.604471
180.027008	23.687204
180.05455	74.468636
180.165527	39.2901
180.196014	59.76318
180.263855	81.091545
180.334259	16.270208
180.355057	44.000111
180.392868	13.539618
180.491898	42.707054
180.544434	50.781776
181.193695	21.788059
181.686966	14.370281
181.693314	18.848635
216.771469	24.958214
224.12886	384.657227
256.088104	60.004944
258.107178	329.829773
319.074036	204.693665
454.180786	65.643799
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228218
PEPMASS=513.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228218
SCANS=16735
45.034481	201.189468
55.05492	136.199707
69.032646	108.02919
80.049294	1023.01825
81.045204	66.818985
86.005432	662.837769
91.054153	374.688904
92.049965	939.26355
93.070076	64.742538
94.064842	804.515686
97.066071	74.132973
98.006729	72.314285
105.06955	402.213287
107.085915	192.790497
109.063316	79.869118
121.064804	525.454712
122.071304	1888.276367
124.020767	272.726471
124.0765	1206.761963
130.031357	185.87085
131.086075	399.875214
133.075897	64.657944
133.101288	153.08374
135.08049	315.752167
148.088211	514.55426
153.091858	65.770027
160.086761	2150.763672
163.111969	924.091431
176.08197	80.14856
177.047684	698.124695
179.043808	80.544853
191.106491	12184.458984
191.120239	195.689331
209.073975	73.196854
233.086166	70.967072
238.052597	87.912071
245.084686	2152.927002
277.111816	11011.077148
277.124817	74.23288
277.145142	22.442724
279.106354	401.136871
279.1138	54.916794
279.191772	28.974117
399.172333	110.158646
445.177948	529.471924
467.210205	161.356079
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228219
PEPMASS=535.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228219
SCANS=16736
21.997034	11.0
47.314644	11.0
55.053288	87.0
63.984402	11.0
80.049431	108.0
86.006775	232.0
92.047768	233.0
94.066696	134.0
95.059441	228.0
113.057076	64.0
113.068771	115.0
122.070648	675.0
124.076721	248.384354
150.778839	11.0
151.145493	24.0
159.288742	11.0
160.086807	390.0
163.033157	70.0
163.073273	52.0
173.094513	107.0
177.047028	108.0
192.111816	286.0
192.119385	77.0
241.747513	11.0
245.091995	159.0
247.171967	105.0
255.119095	137.0
277.065674	90.0
277.111725	2739.039062
277.133636	66.0
277.196381	12.0
278.641693	16.0
279.105927	73.0
280.34317	14.0
299.095642	736.0
307.912598	27.0
323.180847	62.0
327.083313	128.0
328.388397	11.0
357.050995	11.0
357.238007	86.0
363.181763	123.0
369.129333	11.0
410.786224	11.0
423.169128	349.0
431.281128	96.0
458.276855	84.0
471.309387	87.0
475.3414	69.0
477.284943	81.0
477.926788	11.0
491.195557	65.0
491.212982	47.0
507.203674	86.0
534.300659	44.0
535.179565	92.0
535.196838	664.0
535.231567	133.0
535.361267	47.0
536.321045	92.0
662.682983	11.0
743.628418	20.0
1013.263367	11.0
1212.410522	11.0
1238.316162	11.0
1275.555664	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228220
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228220
SCANS=16737
55.017807	711.266418
55.054386	12560.197266
56.047321	153.188354
57.069881	473.239655
58.99474	459.096191
59.004692	14.937217
67.054611	348.506561
69.070145	1627.889404
77.037987	794.875183
79.053879	4588.423828
81.033852	395.912384
81.069725	8892.396484
81.078896	191.966339
91.05381	889.804749
94.065338	1080.728027
95.048569	772.347107
97.010651	712.164246
97.065056	3816.671143
97.100914	14196.980469
97.870811	33.040344
103.054993	70.520172
105.070107	121.015755
107.048744	803.214844
107.071419	116.908096
107.086693	394.107422
108.081398	98.874435
109.010834	173.464066
119.085884	854.378601
122.060181	1694.882568
123.026695	950.370483
125.041931	522.15686
128.064835	112.318459
129.057068	60.38792
129.06987	609.851746
131.084915	720.138672
135.027557	415.490814
136.020981	309.89447
144.081757	349.437103
145.08847	718.21936
149.041183	113.968735
150.04895	360.838379
151.058899	355.477448
159.104446	157.464066
161.042999	590.230591
163.04483	2344.469727
163.057938	221.555984
165.073318	1451.939087
169.088562	121.520172
175.098175	342.015503
176.052185	171.526855
179.07692	325.669647
179.085892	88.753403
180.082687	1487.814697
186.037125	158.497726
191.035004	69.217476
191.041901	256.208405
192.084015	730.681274
203.07547	95.45739
206.0504	41.941753
206.063675	14301.936523
207.196884	61.446167
208.05867	291.796844
208.065735	265.595367
208.079422	6304.58252
208.0961	123.035805
210.129486	452.394348
216.085846	501.836487
217.05542	265.356415
218.09848	654.507385
219.063766	74.011223
224.074615	324.820465
224.142273	201.50441
225.152328	390.923615
230.061981	594.250916
230.098541	862.297668
232.079727	985.028625
238.120224	105.65696
242.100845	1158.942139
244.077744	2266.606445
244.116455	1258.116333
252.087204	249.069473
252.137726	379.839874
253.093369	1166.026123
254.148743	164.069473
256.081177	190.90007
258.131897	7183.894043
268.115356	9648.482422
268.137299	78.372162
271.091034	108.937218
271.102295	3512.582031
276.139221	527.521606
286.1026	52.54261
286.126465	77529.585938
286.147858	898.858093
286.61554	78.298157
287.32547	27.280258
288.123535	1351.612793
304.137146	28350.101562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228221
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228221
SCANS=16738
81.070198	166.389618
94.063652	65.23156
97.067139	59.388138
97.100212	52.537788
122.060402	44.638859
149.039978	56.756229
161.040649	37.512375
168.080246	36.670174
192.084061	39.874901
206.062561	63.915405
208.080124	175.868973
258.131989	74.808739
268.114777	158.898132
286.127808	1145.464355
286.140717	125.452576
304.136169	977.517578
304.150299	37.189075
326.118225	97.83474
424.224823	29.457754
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228222
PEPMASS=625.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228222
SCANS=16739
134.091568	54.492271
309.145294	49.329662
386.174652	114.211082
407.06424	200.841125
433.054413	54.842037
451.023529	116.135117
451.02948	98.881073
451.055084	3117.802002
451.085815	18.474115
452.067627	43.180553
543.226929	74.230537
563.193787	1054.529419
563.202393	22.838501
563.216675	18.51712
565.189514	71.894623
565.20282	110.290146
582.20929	60.752605
607.184387	1505.957642
607.190735	23.48048
625.195496	19442.541016
625.278137	13.581518
625.296753	26.924677
626.226868	22.214853
626.242432	12.966194
627.186829	112.702095
627.648865	27.307285
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228223
PEPMASS=391.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228223
SCANS=16740
85.064957	101.625168
179.997849	84.626984
389.267731	261.53949
391.166016	425.016449
393.166779	77.757103
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228224
PEPMASS=369.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228224
SCANS=16741
43.016716	112.0
43.64426	25.0
48.74815	148.0
55.054619	189.0
55.61525	33.0
55.714851	138.0
57.033424	5411.500977
57.584908	13.0
59.048134	84.0
59.303059	40.0
67.054199	405.0
69.070496	229.0
71.048943	141.0
74.364624	11.0
79.05484	113.0
81.070107	532.0
83.084831	134.0
85.064957	545.0
93.827698	11.0
94.074318	88.0
95.048721	70.0
95.081345	215.338745
95.086678	523.661255
105.927124	53.0
123.080231	384.0
129.091263	1253.744751
137.091492	57.0
139.112534	135.0
141.090759	554.0
159.027206	11.0
163.856415	11.0
189.163651	123.0
197.117096	109.0
295.187408	106.0
302.048462	11.0
302.944458	11.0
383.952545	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228225
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228225
SCANS=16742
41.039059	294.353973
45.033436	104.171661
58.065445	469.0
69.07074	1192.842163
72.083344	194.656677
74.060081	184.222977
102.091248	2249.5979
144.067719	145.98027
156.066711	244.929367
158.153778	1462.00708
179.037949	1671.882568
191.036072	496.643066
247.100372	4506.589844
247.121323	79.696922
336.178467	207.160751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228226
PEPMASS=481.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228226
SCANS=16743
79.053986	73.217911
84.080467	89.862297
91.05397	179.124207
121.064888	204.544769
146.060745	50.435188
146.071793	211.803192
150.068542	250.505783
160.089462	128.47525
165.091385	971.749817
176.080887	105.796944
177.091583	451.459045
179.106232	220.050903
189.092529	82.121078
190.084717	148.549957
191.10759	216.729294
192.100861	472.902008
194.117477	377.041687
194.122772	81.69722
202.120575	73.273735
203.106934	157.20578
206.119293	92.156662
218.117935	31.937561
220.132263	81.28241
226.133255	36.850521
244.131729	153.771576
246.136749	114.520943
246.149414	2222.955322
257.151611	34.001961
272.165222	445.399719
274.180542	1312.373169
288.191803	24.609739
288.199341	52.249329
300.194733	37.259712
300.202484	99.701042
436.247101	115.779869
464.281036	1280.483032
464.31012	76.757019
479.29715	89.878204
481.306519	4650.018555
481.340546	116.091911
482.290314	57.667755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228227
PEPMASS=371.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PB-28 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
INCHI=InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
INCHIAUX=PHRCDWVPTULQMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228227
SCANS=16744
39.023224	116.761948
43.018108	49.808437
43.054619	46.993004
44.049892	418.875214
55.054462	4400.154297
56.049534	283.767181
56.066429	83.879005
67.053581	48.295361
70.065315	196.592224
72.080307	56.51244
79.054771	235.999344
81.070023	461.675537
83.058655	92.69944
83.08577	1180.653076
84.066933	168.334961
86.095078	119.845497
87.090752	895.467285
91.054192	1140.236816
93.070183	96.232162
97.07663	141.608704
99.092255	584.39209
101.109108	59.245441
105.069901	302.589813
107.048546	204.079544
107.085907	64.731522
115.054298	85.802795
117.069115	72.872322
119.047821	307.80249
119.083519	49.560253
121.064369	835.878174
123.081627	156.91037
125.106636	99.990997
126.127014	291.44931
129.069687	171.151871
131.085358	219.280869
132.058304	78.044456
133.064087	101.382256
133.099091	55.365417
135.080475	1934.671753
135.090866	188.914444
135.099167	10.728014
143.086517	137.086044
146.071793	301.762573
146.07782	121.532188
147.080414	2832.168457
159.080139	181.860138
161.096024	4595.949219
161.110413	41.137901
161.116394	24.397043
161.123642	24.863106
169.168198	264.077332
171.117218	357.627289
175.110428	71.983383
201.12735	129.887665
203.142868	4808.27002
246.183105	122.372536
286.205139	108.032234
287.197571	60.964275
287.213501	276.534424
289.2276	7213.127441
289.235931	62.160912
289.245758	123.566826
369.2771	97.306572
369.291901	328.106628
371.305695	16918.685547
371.328308	152.477219
371.422638	19.420248
372.953735	19.150406
373.739532	19.43804
374.651001	17.296959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228228
PEPMASS=553.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228228
SCANS=16745
42.033852	77.773499
43.017765	56.781109
55.05447	475.116394
56.049877	881.630371
58.064938	47.351376
67.054398	245.038361
68.050301	62.663227
69.033714	53.064339
70.064919	86.772766
71.069	32.731968
72.044502	841.158752
77.038612	97.704781
82.065018	1050.772827
84.041794	71.697762
84.080673	15593.314453
84.092148	62.40139
84.096985	43.690197
85.077309	94.386894
94.065132	1434.810059
95.073929	56.658859
96.080978	665.106018
110.096527	32.042076
111.067337	59.079491
111.953934	32.940918
112.025131	43.393929
112.045525	43.821941
112.065376	67.612587
112.075676	37001.730469
112.088058	374.294739
112.381569	31.879316
113.071632	140.338318
113.101227	44.420288
114.091064	109.146103
122.094849	55.964958
124.07608	585.066772
125.085869	39.131893
126.091232	10056.018555
126.101105	42.219105
126.1054	104.075447
127.088425	62.629715
136.075195	132.939713
138.089401	105.703041
144.079086	94.102577
145.088806	73.705902
145.100098	32.282291
146.096542	76.366714
147.103928	379.531372
152.070068	49.777039
152.107239	38.874287
154.041931	2489.317139
154.050766	35.398502
154.086365	3885.470459
154.099411	31.638226
156.038651	528.445618
156.103531	32.032043
180.057755	254.344925
182.054871	71.344536
182.072708	569.513733
184.070221	228.444382
200.081985	52.043934
202.080475	31.88451
210.063309	51.806763
211.066727	40.40192
213.139999	34.542751
219.148819	106.19696
231.148987	188.936768
241.168594	44.279388
244.169556	59.495487
245.164413	38.55117
259.180176	771.399841
260.177856	36.998581
263.094177	53.223423
276.100769	88.101486
293.141846	120.920204
333.125946	83.712166
333.136444	977.003845
334.142456	99.266579
335.050964	51.462479
335.124207	43.891544
335.131836	145.850952
335.139954	55.143566
335.152252	28947.671875
335.174652	157.519104
336.125885	45.758991
336.132782	31.785938
336.142639	92.822159
336.165802	72.658813
336.171967	51.292145
337.132446	32.347656
337.149048	10042.405273
337.16153	299.803741
337.172913	50.096096
382.20462	128.359894
383.185638	35.143658
383.206268	93.515266
384.206787	37.532017
385.205261	76.288269
386.205963	31.996857
400.213959	701.16803
402.209686	135.870056
402.214264	35.100426
494.247894	35.51453
494.261383	36.874947
496.258514	46.422634
511.285919	166.676193
512.282898	40.647846
512.289368	49.021523
513.279663	37.537064
536.268066	1822.204956
536.293701	54.348907
537.25354	56.788853
537.296875	35.043991
538.264709	493.912262
539.250366	47.801315
553.273254	353.523773
553.29364	15432.102539
553.315125	61.618492
553.32428	68.859215
553.335571	33.729057
554.320984	103.331764
555.26886	186.847198
555.332153	39.095753
556.333984	41.418846
557.295532	289.002655
575.271545	80.409698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228229
PEPMASS=474.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=raloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228229
SCANS=16746
37.007755	51.238304
38.015724	125.837898
39.023949	287.51651
41.038887	841.534302
41.043064	46.353596
42.03384	263.559692
44.049992	1537.623535
55.054352	2777.486084
56.049805	3796.543457
57.085991	28.352526
58.065453	1618.800903
58.071865	49.23317
67.05471	372.81134
69.069939	5182.642578
69.076736	91.800766
70.065155	1614.191284
75.023491	86.360176
82.064835	311.135559
83.085213	452.445312
83.955376	92.085419
84.069794	49.210358
84.080711	25266.234375
84.090927	248.511658
84.345825	38.858971
84.669884	18.452396
84.784897	11.913126
84.893829	20.941607
84.912903	10.263111
84.965477	21.584324
85.076744	125.326996
85.097786	238.603607
85.261536	13.3836
86.095642	666.149841
86.102959	26.662687
91.053764	87.461395
96.085289	66.440437
97.089287	86.101631
98.096024	415.80365
103.018837	462.081909
110.09626	952.906799
112.11219	31002.914062
112.123024	354.487122
113.091782	17.611349
113.100166	15.252949
113.346115	14.362776
119.049576	48.633362
121.029068	329.465759
145.029251	56.718765
147.044037	1266.797363
197.060654	291.877838
213.038635	64.698654
269.027222	3306.906738
270.0224	110.178734
270.041321	27.191059
333.059814	44.691135
334.061127	55.557335
345.060333	71.209084
361.054688	196.42543
362.060333	810.692139
389.08374	214.354965
474.106812	53.579628
474.137939	55.806431
474.154999	174.776932
474.173676	25033.251953
474.20224	92.075584
475.202393	60.381172
475.27179	13.335526
475.340973	19.060377
475.360382	20.875837
475.895844	31.859873
475.937469	18.588438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228230
PEPMASS=461.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abediterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
INCHI=InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)
INCHIAUX=SFYAXIFVXBKRPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228230
SCANS=16747
41.039711	35.407917
55.054478	1093.747681
81.069763	31.179352
82.064484	67.785995
83.085495	121.969261
84.081291	78.127144
91.05455	283.594208
103.053566	43.737778
109.04435	80.569748
110.095924	17.337925
112.111679	619.065613
123.061134	75.261497
124.112549	47.753513
130.063477	56.251961
140.046616	28.327925
141.051132	147.796082
146.059357	60.939865
158.059158	290.994385
160.038208	107.862717
162.057297	37.675072
168.043396	67.614792
170.061493	26.104418
174.054413	371.267487
185.072845	55.458229
186.054138	108.753021
188.071732	738.483276
200.070496	66.783134
202.075256	98.227104
203.082047	532.456116
203.089767	63.972645
215.081299	113.379456
217.09288	35.363708
217.097595	72.925514
236.143463	25.018412
285.159302	2389.935059
286.166992	147.275269
303.117004	36.601448
376.213776	25.805616
403.199249	31.996668
403.205078	239.719803
423.208588	1317.835327
423.236877	60.013088
443.212006	102.886169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228231
PEPMASS=421.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2213264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1
INCHI=InChI=1S/C24H24N2O3S/c1-17-8-10-18(11-9-17)26-21-16-19(29-14-4-2-3-7-23(27)28)12-13-20(21)25-24(26)22-6-5-15-30-22/h5-6,8-13,15-16H,2-4,7,14H2,1H3,(H,27,28)
INCHIAUX=UURYBBLKQRCVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228231
SCANS=16748
41.038567	213.496277
44.978897	50.677937
69.069717	348.973145
78.03437	59.132847
81.033211	194.359558
91.054405	115.789116
108.042259	149.061417
110.004951	227.818878
118.063461	108.919731
128.049026	86.081703
128.063431	305.435791
129.067703	110.944084
135.027145	254.343201
142.063995	114.509087
143.084061	254.851624
146.059479	347.14032
154.065567	671.181091
156.044815	119.78183
162.037994	241.668869
168.081329	373.987732
169.088379	715.769409
172.021729	104.681709
173.028412	367.585388
180.08284	271.766998
180.101456	86.965729
181.089111	197.645966
183.067139	2664.712158
184.064606	67.800781
186.024796	77.491165
186.048416	72.766846
187.030319	137.074051
190.031631	457.150055
195.091202	138.886169
196.077026	120.640892
197.086105	66.894722
198.091064	283.44809
199.097275	147.061905
199.735245	13.044386
215.025482	115.796654
223.086182	45.316395
239.891541	80.514839
248.097198	70.098114
262.110748	103.647537
273.102478	121.24398
278.089355	334.158234
290.082184	134.638092
290.090393	73.433838
305.073212	197.622086
306.082764	6650.399902
306.957245	29.972059
307.075378	105.232269
307.090271	30772.638672
307.11145	166.468781
308.078094	350.723541
308.191254	30.356823
308.464142	41.875317
308.777405	24.83877
308.862976	36.723244
309.07608	107.953323
309.101715	144.36853
309.734375	16.062433
319.091461	129.794449
375.148193	146.87796
376.154297	121.547409
403.147705	450.181305
420.64621	19.716728
421.130707	50.04961
421.158508	63908.175781
421.182617	787.363342
421.432678	28.896612
421.536285	96.406433
421.956726	21.039949
422.048737	65.420891
422.41098	11.634766
422.441742	36.199814
422.467438	12.603254
422.477142	62.793232
422.516266	19.825602
422.83963	24.134926
423.059143	25.313623
423.122192	17.751635
423.156494	699.259399
423.22113	27.957808
423.406555	24.92886
423.713776	30.720123
423.915649	14.818054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228232
PEPMASS=353.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F
INCHI=InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
INCHIAUX=WYCLKVQLVUQKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228232
SCANS=16749
77.038803	471.571045
90.999542	54.510738
91.054634	1354.699463
95.047386	64.105278
104.049889	3869.166504
151.01944	352.409302
182.017624	107.623779
192.081268	207.25531
202.019852	122.571136
206.084015	1411.579956
215.059692	90.058487
216.068161	83.358681
220.072845	55.50489
223.074677	110.830391
226.042969	250.756271
230.019592	581.255432
230.087067	149.228088
235.083847	208.941513
241.054443	270.07309
243.044693	96.653023
243.081909	133.210556
248.007309	1842.821411
250.006012	123.888878
250.02388	743.213867
250.090286	182.984375
252.018311	62.547745
269.046783	2496.151367
270.09668	249.83815
271.046936	275.130585
277.075287	126.939598
279.059326	131.865479
289.091797	135.988297
290.074829	207.77092
291.084564	394.63739
297.083984	2638.369629
298.091034	4334.190918
305.064941	159.249466
313.05304	532.261169
317.089813	1680.024536
318.086731	213.50882
318.09787	7102.186523
333.059967	16334.693359
333.08252	135.124741
335.078094	86.235855
336.830292	22.300192
353.050293	167.88887
353.066345	39263.300781
353.087402	192.218307
355.688873	20.635475
356.061218	39.111122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228233
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1
INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228233
SCANS=16750
43.017273	105.147713
55.02858	372.589203
67.029564	917.760864
69.03315	98.619698
71.014214	126.098473
79.028854	115.28183
82.040565	361.122437
94.040329	337.434692
107.035095	613.219238
109.028114	328.565765
109.051147	785.548645
110.03524	2604.250488
121.051582	552.071106
124.051346	533.888794
134.038727	92.217354
134.046906	5166.415039
135.03038	2547.577148
149.045776	11046.354492
151.049286	1051.31958
166.07222	25098.892578
166.084671	95.886284
167.055939	698.709961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228234
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228234
SCANS=16751
42.034271	153.762497
56.049763	1110.704834
56.056015	68.411163
68.050133	85.425209
70.065636	425.672333
77.037964	72.222336
82.063667	51.734905
84.080917	5412.892578
84.088158	79.109741
86.068832	43.113995
86.096359	30.293196
96.081535	114.957718
104.05056	139.476685
111.091927	175.050812
114.091309	268.934967
117.058151	130.450638
118.064148	164.296188
120.080086	118.693619
129.100494	124.977486
130.064331	246.476364
132.068604	261.175232
132.080994	611.058472
134.083282	116.382057
144.077911	58.661507
145.074982	58.764851
145.088165	256.010071
147.088165	52.453011
160.098328	121.629333
173.10907	176.003876
228.101822	111.085663
228.116898	45.76033
314.116058	32.249817
316.131531	242.767273
317.115295	23.415001
317.127899	267.946411
329.12619	284.941925
331.13092	46.211597
331.143036	251.488159
343.13443	61.271446
343.142029	591.048279
345.157715	463.69397
357.15686	694.253052
369.154755	95.294144
370.15152	107.473106
371.171661	362.99527
384.168915	125.468773
385.176514	3855.834229
386.201172	52.203571
399.190308	491.137909
413.20752	555.129822
414.2146	3193.867676
415.185883	365.090546
415.189026	51.90937
444.225983	7066.014648
444.252777	94.396271
444.259796	13.508751
446.299438	17.63628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228235
PEPMASS=353.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H20N4O6/c1-8(2)13(22)24-6-9-11(20)12(21)15(7-16,25-9)19-5-4-10(17-3)18-14(19)23/h4-5,8-9,11-12,20-21H,6H2,1-3H3,(H,17,18,23)
INCHIAUX=ZITHQKXESSEFHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228235
SCANS=16752
43.054539	551.740601
54.033672	144.241653
55.018761	136.165985
56.049664	2129.706543
57.033409	108.565659
66.0336	1020.245117
67.018761	110.477898
68.013374	91.814537
69.045418	177.194733
71.023964	252.28775
81.044838	343.528809
82.028702	105.009491
83.060577	7126.382812
83.07193	67.114525
84.04493	208.3983
85.028641	475.570221
89.059807	260.622833
95.024223	2783.697021
96.007858	288.550354
108.055801	13111.138672
108.066139	275.355682
108.74279	13.019558
109.039711	10014.621094
109.046036	180.244278
109.051765	63.092831
109.065163	46.338558
110.035995	98.035164
122.026649	119.547012
125.783989	17.443188
126.02124	142.64682
126.035347	49.181084
126.045517	142.876389
126.056511	16.803949
126.066536	126792.625
126.079445	1678.287109
126.39286	170.827988
126.399773	67.697945
126.749199	26.324064
126.778435	11.030966
126.791145	20.387497
126.826294	27.441912
126.858009	15.305399
126.879509	55.892044
126.91674	19.70097
126.946381	61.451729
126.983658	16.23797
127.002007	22.147892
127.062347	873.180542
127.326691	21.635376
127.749359	26.160603
127.86441	26.014044
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228236
PEPMASS=436.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228236
SCANS=16753
77.038757	984.748352
79.054298	2669.770508
91.054497	956.316711
92.048729	152.735184
93.057091	487.423981
93.069466	1517.495239
102.978111	62.024689
103.054161	13954.19043
103.06694	106.941277
103.350311	17.45471
104.932404	14.700139
106.065231	130.753342
118.065872	1207.483887
119.047501	112.289108
120.05632	56.340351
120.080765	73855.429688
120.093262	810.196777
120.399246	73.269745
120.406181	36.070419
120.684486	20.935671
120.793861	14.337048
120.80233	23.520218
120.862587	13.626418
120.876389	35.516354
121.041855	35.568481
121.064888	7251.496094
121.227921	20.318178
121.251114	44.174358
121.337456	25.879616
121.673088	30.130978
121.683525	13.299039
122.059395	125.757645
122.234406	17.322912
130.065033	259.240143
131.070251	53.258179
135.092743	202.48703
136.07695	421.926544
144.08017	222.473923
145.082565	158.533554
146.08403	44.577
147.092041	604.715576
209.120514	681.26825
222.126862	776.671265
240.055084	88.071686
240.138657	21308.734375
240.157303	40.214928
241.511337	22.370045
297.148132	469.92865
298.154877	2165.494385
418.214172	109.671509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228239
PEPMASS=434.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228239
SCANS=16756
29.452507	67.066856
41.038902	269.143646
42.034172	920.97644
43.054169	49.893311
45.033798	263.907257
53.039047	34.545692
55.041325	52.707245
55.054001	60.117268
56.050045	98.368835
58.067013	172.346313
65.038498	56.280632
67.054245	216.466339
68.049355	443.88031
68.058121	30.127268
69.070015	259.666626
70.065117	7234.209961
77.039009	146.61084
79.054726	905.103821
81.069595	2257.598145
84.080849	2424.781006
84.086838	18.714691
85.052109	194.033173
86.060608	117.512444
86.096359	1075.568115
86.104881	23.167871
87.044373	87.006615
88.075378	93.004791
91.054108	858.630371
91.067078	68.88237
93.068832	149.303558
96.080765	98.67852
97.064537	512.050964
100.073738	35.887493
103.053574	624.947021
105.069489	21.821245
107.047897	130.872665
109.064995	937.615479
114.027802	21.212095
114.045609	142.355865
114.07972	94.140076
114.091248	45807.117188
114.103363	176.188965
114.106407	80.295212
114.401741	18.439816
114.537422	14.544358
114.73732	26.100491
114.850067	23.592585
114.908524	15.12582
114.953094	10.867902
115.040596	35.060822
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115.104446	52.515739
115.159973	11.26057
117.030594	63.488422
119.051399	13.779447
119.086876	80.65554
121.064224	119.012794
130.087006	93.85289
131.048523	237.86792
132.101791	4252.427734
135.078735	284.521637
139.076111	326.910889
141.091141	202.522049
147.044266	160.939743
149.059738	534.216797
151.034485	48.27446
157.101517	50.210209
159.043945	4632.555664
159.058624	26.452469
160.07103	21.093952
161.059814	42.814587
162.065826	22.56452
163.076035	33.531376
174.100174	35.358765
175.076324	19.01403
177.054489	776.615723
179.070038	155.562454
189.126144	48.679279
195.065308	6937.605957
195.083008	155.793579
201.055542	84.430412
202.099792	60.193958
207.064941	5123.995117
207.079834	43.612534
219.066299	83.566017
221.078476	16.06707
239.10817	45.085133
261.110352	470.264496
275.127258	171.616501
285.072632	17.444546
285.112183	3754.478516
285.126099	36.399712
285.132751	48.243561
286.122803	41.435459
286.128021	125.170792
303.123047	903.286621
303.132202	17.762289
347.150238	501.555328
347.164124	46.503845
434.217438	2442.894043
434.241241	51.455364
435.206818	116.404533
435.214844	14.553617
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228240
PEPMASS=456.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228240
SCANS=16757
42.033527	67.624634
70.065201	402.471802
84.081253	131.01889
86.094612	40.030552
114.091637	3963.00293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228241
PEPMASS=418.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24)
INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228241
SCANS=16758
39.023628	175.261032
41.038876	661.42157
43.01833	75.128929
43.030231	173.365143
43.054489	1427.981445
43.058346	43.353035
45.034679	57.057724
45.045063	349.110321
55.056126	39.489468
57.033463	295.790833
57.069847	506.611969
60.044445	52.613335
67.029152	50.999298
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70.039223	30.542456
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75.044403	86.882233
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78.036804	93.023605
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85.101082	892.333008
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105.044601	83.2537
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106.066559	35.360973
113.095879	946.321167
117.044876	330.200745
119.060776	586.799866
121.062508	164.769394
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131.060211	79.600624
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133.039398	671.74353
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148.09108	37.694614
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214.071655	84.978355
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216.087769	12620.793945
216.103928	52.308022
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261.100342	121.581001
270.0961	89.575127
279.10788	186.930496
288.110321	340.119568
306.10614	37.993404
306.120117	256.724854
391.193848	16.842747
391.201569	28.835028
400.193451	16.954788
418.208282	341.785675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228242
PEPMASS=340.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1262770-73-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1
INCHI=InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
INCHIAUX=DGRJOOOHPBSAHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228242
SCANS=16759
41.039856	61.386086
43.972427	57.696297
44.979694	5590.463379
44.985416	76.907562
45.978508	138.067429
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57.06987	97.513115
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70.99511	33882.214844
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81.045898	34.48024
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103.054726	99.499962
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105.143211	13.278095
111.06723	374.283722
121.011276	51.854546
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123.063812	62.350075
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174.051971	225.723434
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203.131958	35.217949
204.132874	56.842575
204.143112	57.887535
237.110474	29.816629
237.116837	353.373108
284.094696	315.501129
284.103149	174.214417
340.14563	60.095757
340.159515	5609.816406
342.153046	46.724415
342.169434	40.935432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228243
PEPMASS=495.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1
INCHI=InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)
INCHIAUX=HVIGNZUDBVLTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228243
SCANS=16760
45.034279	44.15942
51.004139	72.165039
53.039032	84.55378
56.049465	76.245331
70.065277	52.117474
71.04924	241.013641
77.0411	95.878006
78.045158	41.744141
81.044624	54.453098
83.059631	56.227314
96.055092	284.777557
101.020058	567.576965
105.03862	48.301029
107.02874	411.932861
107.060173	37.367931
120.054863	38.747383
120.06813	56.601746
123.067383	64.428162
127.011292	70.145859
127.023026	66.192581
127.035309	43413.144531
127.048798	397.392059
132.055603	181.844131
133.065201	98.34063
134.070358	248.082382
141.051651	46.564537
146.072159	46.116062
148.086334	174.314468
159.066055	67.729652
162.074677	36.378826
163.097519	144.943863
170.070419	54.090748
172.085648	44.364887
182.092514	57.549835
188.093658	63.276516
198.077621	37.149731
207.073364	76.71917
211.087891	38.406467
215.081985	39.498234
246.110657	38.493584
247.119095	91.040459
248.125702	74.328537
252.09877	43.630871
253.10466	36.236485
254.115753	47.643459
267.123688	38.725765
268.133972	50.697918
272.112183	50.306496
273.122284	119.327896
274.127991	74.686188
280.094238	37.711155
282.110382	252.60083
283.131134	60.129814
283.158173	38.365074
287.124237	258.588745
294.13974	58.904854
295.141418	57.555344
295.150299	57.66494
299.125519	38.499611
312.131958	67.487694
313.140686	119.443756
321.124146	60.602005
323.126709	39.065491
323.13739	1217.824463
336.140625	62.769043
337.153107	175.633224
340.149567	128.554138
341.161255	194.997772
342.163513	70.393311
351.147766	39.073956
353.144867	154.845108
367.162781	1395.556396
369.180695	159.338867
374.152954	312.898071
374.15863	59.02412
381.155426	52.11076
381.175385	150.186447
381.182465	43.870228
398.140594	129.290726
399.151642	98.175766
408.134827	119.053772
415.164154	148.593567
416.150238	37.33448
416.172485	58.457092
427.172302	139.474869
429.154755	55.448303
430.174072	34.759583
449.164459	70.664482
450.168549	56.29715
452.169006	181.51413
452.178955	38.142189
452.183044	71.982819
453.18399	126.009026
454.17749	108.574135
454.193054	84.114594
463.179169	147.104202
466.177979	97.685516
467.183563	56.842087
467.198669	88.317398
468.193756	45.605183
475.200348	214.367157
476.204712	65.881287
494.992493	39.328636
495.126617	48.294315
495.16037	133.331512
495.183044	257.378815
495.206635	48371.875
495.234619	355.80426
496.259033	35.770176
497.191467	98.981873
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228244
PEPMASS=432.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228244
SCANS=16761
39.023056	105.228073
39.024654	76.200882
41.039127	300.782837
43.018444	206.058914
43.054218	371.154144
53.039497	157.800537
55.05555	153.584137
57.069942	585.199707
65.038612	785.319519
67.054283	252.913513
69.033463	57.145851
69.069901	149.905624
71.085266	1165.733276
77.038948	122.197159
79.054382	1894.538452
81.069847	3841.968506
85.100929	453.087341
91.054329	14586.999023
91.061707	18.840605
92.142029	17.842615
93.070564	193.840622
94.039207	39.218735
95.085075	363.971039
109.050461	474.15271
109.064919	2294.926758
109.077156	45.056259
110.03463	3825.968994
128.046097	75.816124
134.046738	460.169006
135.030289	11685.577148
151.99704	21.05003
152.056656	38349.109375
152.071594	397.669586
152.917831	12.469932
152.975204	11.052803
153.01178	10.110874
153.041336	795.772156
154.05748	54.687325
154.070847	38.511013
155.143768	204.829391
164.055237	39.06805
242.101089	65.429405
260.111145	93.354652
278.125519	192.569153
414.252472	31.049017
432.259552	333.845703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228245
PEPMASS=454.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228245
SCANS=16762
174.039093	157.935806
282.095978	65.63855
454.231903	41.190109
454.243652	553.612
454.256104	31.07485
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228246
PEPMASS=448.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228246
SCANS=16763
39.023319	736.394958
41.038929	1519.607422
43.019138	66.333061
43.054462	142.387161
45.033772	2835.421143
57.070435	226.514145
67.054031	144.699234
69.070213	3463.667969
69.078102	52.715305
118.065987	50.760674
130.065308	194.00621
143.005951	8365.016602
143.017715	97.233498
145.003662	1113.552002
145.051895	39.741337
156.04245	183.893265
173.047333	205.154739
184.038269	307.667023
184.051041	12.705994
186.05481	383.217133
214.049454	666.266602
214.078857	84.635841
238.06427	33.748249
245.041611	74.924591
256.037537	39.678448
273.034576	399.09848
275.032959	107.220963
316.054626	138.2957
329.025085	102.296822
344.031311	15.013589
344.049072	54907.082031
344.070831	687.358337
344.587311	13.973275
344.796051	19.385263
344.995056	34.304733
345.028473	38.232449
345.037476	39.552486
345.411682	11.345821
345.64859	28.204937
346.057678	334.008453
346.067139	39.262493
362.059265	2930.471436
363.082489	22.953672
430.106049	264.494263
430.122345	22918.085938
430.145355	286.875031
431.357422	21.820837
431.850891	21.496479
431.903107	12.527373
448.133545	2164.922852
449.129211	34.771839
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228247
PEPMASS=470.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228247
SCANS=16764
426.126038	178.340881
428.121338	141.666946
470.11264	994.718628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228248
PEPMASS=561.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228248
SCANS=16765
44.050255	164.657059
45.034641	319.815979
51.023598	92.818916
53.036701	29.935053
55.018085	142.378845
55.053879	217.210785
56.056953	57.577717
65.038467	160.620087
67.054756	822.928955
77.038475	2253.881104
77.045082	152.0298
78.046295	137.558502
79.054466	559.158203
80.062668	593.36084
81.065331	129.491928
81.070992	112.9589
83.013481	163.283264
91.054314	18485.716797
91.068268	88.009338
91.53521	17.704676
91.568604	16.288143
91.896957	15.973068
92.062881	80.894989
92.072556	64.859398
93.033653	99.333611
93.069862	6017.527832
93.081024	157.481323
95.049248	164.097183
95.08564	840.077881
97.065071	386.194244
103.053886	866.617737
106.041023	244.470383
107.049561	212.498337
108.056877	2123.716064
108.070007	43.611118
109.064751	1306.737305
110.999809	51.497063
119.049408	388.462921
119.060577	904.947205
119.068146	52.9053
121.029991	214.085693
121.064407	1599.912964
123.080261	16241.097656
123.091789	253.074326
123.098953	59.557178
133.063705	48.692501
135.04248	123.616173
136.051895	6514.742188
136.067245	75.610031
146.096222	91.212906
149.069672	196.236298
151.009506	78.888405
151.045013	71.620415
151.063583	114.75473
151.075043	16824.253906
151.091248	264.621521
152.224106	25.896318
152.289886	31.315653
153.089966	94.119072
169.086197	2134.267822
169.095871	50.752464
179.008942	40.718941
179.027298	49.452477
179.038315	71.239899
179.047958	54.075592
179.057175	111.931824
179.070251	119439.484375
179.086639	1426.657104
179.105057	19.016039
179.175644	18.431278
179.197205	21.644339
179.458801	118.11203
179.467239	92.578384
179.728638	41.64534
179.751038	67.512589
179.772858	38.212395
179.791946	52.64257
179.846695	25.633963
179.924057	24.911945
179.972382	24.525072
179.992096	34.098133
180.031967	31.483618
180.057266	24.076591
180.099411	18.075655
180.123474	39.03363
180.15123	23.504368
180.215012	31.410004
180.238205	27.828878
180.282837	17.576952
180.314117	50.356575
180.348068	41.029568
180.395813	24.82312
180.401825	22.143042
180.539291	10.353645
181.036118	31.605959
233.11412	31.843563
258.106659	117.727356
561.3349	42.736282
561.353577	20.530457
563.377625	69.41684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228249
PEPMASS=583.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228249
SCANS=16766
458.151062	9151.795898
476.161926	4086.329834
476.196716	47.685413
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228250
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228250
SCANS=16767
55.054882	151.428253
81.068565	107.273819
97.067177	150.079071
206.063049	554.927979
208.077972	188.08493
244.075851	129.04393
268.115112	299.966797
286.125549	2339.552002
304.136688	1077.127441
326.121979	253.892624
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228251
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228251
SCANS=16768
39.023445	59.335735
53.038441	211.529388
54.033646	91.115837
55.018391	103.396042
55.05442	4410.867676
55.05933	79.038857
55.063713	28.851496
57.070431	284.300537
58.995628	166.009445
65.039474	67.550957
67.053291	159.769669
69.069992	508.56723
73.010971	68.131821
77.038727	451.320862
79.054398	1451.074219
81.033829	65.325333
81.069969	3046.176025
81.079117	56.324482
85.010025	95.676247
91.05407	224.162033
93.069229	226.359222
94.062454	191.975616
95.048409	232.479431
97.011909	117.272949
97.065208	820.858643
97.101044	4024.404297
97.108017	109.277977
97.113876	72.224594
99.026955	42.712288
105.070305	211.324921
106.064156	60.405441
107.04921	239.770737
111.026031	132.87822
119.085098	188.765442
122.003609	66.667091
122.060768	386.987579
123.026337	197.190033
124.021324	173.226288
125.041557	108.208557
128.050644	73.057945
128.062057	113.74791
129.069855	185.946228
130.064499	156.305069
131.085022	201.696777
132.080765	326.861969
137.040222	183.461105
144.080734	268.326599
144.091232	59.549324
147.101685	69.335808
148.032913	82.823792
149.039734	127.263306
151.056946	39.858315
158.095627	84.542595
159.105209	42.271549
160.076569	116.430008
162.035675	98.797501
162.048004	57.550251
163.044724	435.677887
163.058655	54.409966
165.071915	207.437836
167.067154	28.641146
169.090057	60.673809
176.047287	76.078598
177.057587	57.610504
180.084152	455.188751
184.11026	82.588196
185.118744	91.573685
188.052795	52.126266
189.054947	55.266468
190.066467	93.481163
191.039749	51.762726
192.085663	247.858047
193.052811	53.807133
200.053467	77.886711
202.070419	120.586174
206.063248	4022.210938
208.059631	168.186737
208.079956	1692.421265
210.07338	37.505188
210.128586	54.559319
216.08078	116.853081
216.08522	164.548233
217.056244	95.141098
218.100693	96.487762
224.073318	159.038193
225.151932	150.380417
226.079514	73.872009
230.063293	458.38504
230.099335	176.666611
232.072159	20.696083
232.079834	235.127533
232.085724	23.584112
234.129257	42.027695
235.135193	115.460556
241.106445	13.559838
242.099472	312.402374
244.080292	922.61438
244.11467	342.021515
252.136124	161.39325
253.090012	230.871262
258.095276	171.907272
258.130798	1790.103027
268.115234	2965.689941
268.131378	52.149666
269.129517	22.427803
270.096436	102.273087
271.101471	1282.081543
271.112274	132.602234
276.142609	215.03949
286.04184	62.368366
286.125977	18239.173828
286.150055	32.604298
287.308777	12.461435
288.118561	193.344101
288.124237	303.768494
304.136749	7215.076172
304.171936	64.667702
305.131378	196.331985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228252
PEPMASS=513.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228252
SCANS=16769
45.033821	139.871384
53.040096	68.986855
55.054882	103.719673
65.037979	212.046219
80.049866	1155.644287
81.045143	78.265808
86.006714	411.549133
91.054169	572.356079
92.049522	845.693115
92.05526	132.870728
93.06649	56.44717
94.065605	457.785309
95.059937	226.639832
98.006111	68.539825
105.069878	831.388184
107.084976	214.78894
113.069847	119.24118
119.084305	145.602371
121.064873	575.352539
122.035339	30.631639
122.071602	2395.870605
123.081001	281.904785
124.021698	202.286209
124.075386	1665.315186
131.085251	733.076416
133.068832	128.302719
133.075363	63.069717
133.10051	180.364639
135.0802	571.538452
136.021759	225.097549
148.021301	141.827484
148.08847	680.75116
156.046265	62.448811
160.0867	2494.012451
160.101257	16.247919
163.111603	400.754272
163.117859	125.061386
168.047592	64.026779
176.081787	267.874176
177.047562	671.998535
181.123123	75.813454
190.955078	39.45916
191.091827	63.206463
191.106598	12744.19043
191.1259	81.257904
191.905792	25.692234
192.207275	26.897018
202.046555	70.577431
209.072769	191.010513
245.085541	2597.223633
277.111725	9665.654297
435.186432	56.478336
445.171417	95.42675
445.179382	292.801086
467.212494	108.396202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228253
PEPMASS=535.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228253
SCANS=16770
94.066399	153.189072
122.069893	460.695831
124.075699	289.19696
160.089096	174.421448
245.083694	88.455139
277.111877	3302.661377
299.094055	1170.781372
421.238312	30.128223
491.21167	123.46167
535.202881	289.249908
535.324707	29.682709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228254
PEPMASS=391.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228254
SCANS=16771
79.055382	96.0
95.086174	116.0
97.064354	64.0
107.086769	116.0
297.159363	67.0
333.2005	82.0
391.162018	238.0
391.282776	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228255
PEPMASS=369.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228255
SCANS=16772
107.085144	122.0
313.181183	113.0
368.202301	45.0
371.275604	599.0
372.260895	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228256
PEPMASS=336.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydroxychloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCO)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
INCHIAUX=XXSMGPRMXLTPCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228256
SCANS=16773
41.038704	401.495728
58.065022	274.008484
69.069763	792.787537
69.078568	72.184128
72.080429	444.832825
74.058449	85.747871
90.090919	270.592072
98.095764	142.518417
102.09169	1917.824219
156.068619	287.671356
158.154312	1565.34436
163.015869	176.747864
179.037399	981.496826
179.051117	112.186966
191.036591	824.368286
205.05249	194.229462
247.099838	5974.665527
247.135941	35.484421
248.077469	56.909355
336.184143	217.57222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228257
PEPMASS=481.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EMETINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3
INCHIAUX=AUVVAXYIELKVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228257
SCANS=16774
55.054802	179.253693
82.063988	118.686478
91.054321	102.761711
105.070496	174.528732
117.069611	63.208008
121.065071	89.355118
135.043304	86.184685
145.066422	42.434761
146.071655	212.610611
150.067856	143.756546
160.088806	81.193291
161.082214	112.185921
162.103271	15.302615
165.091293	945.755554
176.068787	21.256992
176.082275	44.122215
177.07991	109.417755
177.090424	441.392975
179.105759	262.716003
188.079224	21.657377
190.085663	137.971298
191.106003	209.625885
192.097168	20.728127
192.102753	280.209961
194.117569	759.28833
201.091263	59.442299
203.097824	66.355843
203.105164	241.366043
205.108795	97.32164
206.118042	194.18251
220.134705	158.345078
230.124008	63.828743
244.136261	110.954208
245.152832	36.763573
246.149109	1864.957153
257.154846	35.395397
258.149414	52.899933
272.163086	327.123993
274.172485	56.164955
274.181122	968.421448
274.193268	17.520752
288.197479	130.29808
300.194763	69.583672
421.256439	17.02763
436.243988	32.903824
436.253357	19.581612
448.246246	61.473804
449.27713	26.866333
464.267761	71.337997
464.279724	1030.440552
479.272095	34.622814
479.292694	94.108215
481.307098	4244.420898
481.339813	43.334587
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228258
PEPMASS=371.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PB-28 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc2c1CCCC2CCCN1CCN(C2CCCCC2)CC1
INCHI=InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
INCHIAUX=PHRCDWVPTULQMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228258
SCANS=16775
25.036289	28.519882
28.758173	13.211668
42.034855	33.687489
44.049355	256.593353
53.038799	169.648361
55.054283	3721.767334
55.062714	55.054897
56.038143	38.300175
56.050404	78.943253
59.047401	25.393988
70.065056	84.356026
71.048439	16.465
72.082062	50.833126
77.037148	47.294975
81.069672	188.245667
82.065208	12.769676
83.085274	1048.131836
83.09272	46.549759
84.067726	224.638687
86.096268	155.673843
87.091606	743.136292
87.096596	65.72641
90.932884	13.217152
91.054474	556.893311
93.069008	20.301043
99.091568	542.935486
99.097984	36.588017
105.069199	479.381378
107.085556	65.862816
107.934799	20.583902
108.056953	15.596719
112.113663	42.836845
115.054726	15.911019
117.069427	59.056141
118.073463	51.696583
118.841637	33.327919
119.048882	173.952393
119.085327	103.587715
121.064926	539.306152
123.081749	57.72612
125.106804	96.410461
126.127136	152.299728
128.062057	83.56575
129.068939	427.207184
131.085953	43.232353
132.057236	55.820328
135.080429	1629.37915
138.127762	62.972229
143.085312	233.586441
145.063065	85.704269
146.070633	195.676407
147.079987	1953.161255
148.07695	46.048603
148.22525	15.70656
149.0961	127.779312
149.10614	16.969074
160.087128	36.235603
161.096024	3242.240723
162.2565	13.573784
169.10289	56.89566
169.170258	102.726273
171.089523	22.692789
171.117126	392.238434
175.112946	152.228348
181.166702	15.64897
188.118515	100.50827
196.191284	32.438801
201.127731	104.716652
203.142715	4225.069336
226.169022	21.012245
246.188934	48.027637
258.183655	41.749062
262.385895	34.762913
274.218292	33.390358
287.212677	320.177704
287.222412	19.846849
288.22821	40.601849
289.217163	137.767609
289.227783	5367.961426
369.288788	189.678833
371.11673	16.411186
371.289032	91.638977
371.305756	13132.012695
371.328552	117.612808
371.37207	17.853422
371.613464	10.154685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228259
PEPMASS=553.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-220 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2cc(Cl)c(C)cc2)CC1
INCHI=InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
INCHIAUX=ASSJTMUEFHUKMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228259
SCANS=16776
42.034752	105.502983
43.018322	44.375599
44.05032	113.833336
53.038204	24.695602
55.054306	654.368958
56.049248	829.184814
60.36087	39.248272
67.041351	29.97304
67.053444	84.701988
68.04908	162.78009
69.033676	74.90612
72.044243	751.603271
76.282776	37.969131
77.039619	31.524948
82.065056	1090.411987
82.072906	69.279404
84.047249	29.881964
84.080566	14260.544922
84.089607	101.700996
84.211815	31.110178
91.053055	82.195824
94.064835	1240.062256
94.072395	30.136196
96.080185	333.078949
97.067635	73.159195
98.098236	60.869041
100.749039	35.554253
106.064987	53.35461
108.080772	72.215294
110.095947	49.68816
111.870033	55.450954
111.996223	25.906103
112.062851	122.382812
112.075661	31473.253906
112.087036	347.755096
112.388832	24.05867
112.970078	25.173302
114.078979	43.039459
114.089851	145.999664
115.093956	38.228779
124.075829	279.50415
124.110786	56.616821
126.073021	30.028927
126.082664	25.325108
126.091194	8613.608398
126.106621	71.875328
127.087463	42.48922
127.096809	135.583542
132.081467	29.027842
134.056183	57.33157
136.078278	86.043083
137.119537	39.134079
138.090897	81.286728
140.027634	50.155785
145.097321	44.57621
147.104523	476.835052
147.113281	26.80558
154.041534	2095.783447
154.049042	31.743349
154.086029	3534.389404
155.083481	115.076042
156.038254	503.951294
180.056595	283.95285
182.053543	149.589294
182.07312	323.299622
184.069595	99.959938
198.520142	31.818844
216.135849	69.07016
219.150696	191.630783
221.158035	27.888826
231.148666	417.496857
232.14595	50.920311
241.170624	66.064331
244.171478	65.254433
245.163406	26.28541
259.180969	677.682007
293.139923	192.740143
295.137695	42.327431
331.695251	35.469986
333.136353	1000.827209
335.064514	35.340084
335.106384	27.811392
335.130737	218.093307
335.13443	48.65189
335.15213	28037.917969
335.171326	167.195068
337.137238	74.954681
337.14917	8441.169922
337.170624	119.44767
338.138885	25.932566
338.166443	53.705971
339.14679	36.724209
382.205566	171.26384
384.203003	86.014633
385.207458	39.572281
386.20578	26.876554
400.217224	632.598083
402.210754	73.968086
493.275879	37.794231
494.248016	31.77733
494.262787	67.671532
494.281647	30.071632
511.280396	56.573093
511.297089	35.463055
512.290955	37.465179
513.278381	38.103447
513.282593	43.935406
536.266724	1495.367065
536.299438	78.164474
539.266113	63.399448
552.09021	52.181988
553.276306	276.359375
553.293945	13104.003906
553.312744	47.214722
553.32373	78.384331
554.270691	54.324539
554.333862	36.76255
555.024597	28.135777
555.253601	37.502842
555.320557	37.349731
556.324097	35.155609
557.292786	38.120758
575.279968	52.356049
592.250793	26.152813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228260
PEPMASS=474.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=raloxifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2c1ccc(O)c2
INCHI=InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
INCHIAUX=GZUITABIAKMVPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228260
SCANS=16777
39.022903	260.198212
41.03886	1057.676758
42.034412	99.937134
43.041924	159.291321
43.05508	23.98073
44.050037	1627.985352
51.023594	95.600525
55.054379	2357.25708
55.916897	28.710659
56.049511	2748.718262
57.252518	29.87118
58.06517	1522.36853
58.471989	22.682734
67.054573	212.841309
68.049576	97.286514
69.069824	5123.412109
70.065308	1251.180786
71.072098	52.529839
75.023117	164.70694
82.065361	208.311005
83.085426	181.080246
84.07225	26.500198
84.080513	24471.761719
84.091949	155.885086
85.096359	43.540985
85.104561	67.764954
85.118904	24.472322
86.095741	879.298706
91.054321	123.453003
95.084381	81.896484
97.087585	143.210129
98.096657	552.749329
103.01796	460.577606
110.096649	500.398956
112.088951	56.872097
112.112038	28714.529297
112.119514	81.905273
112.124374	206.840103
112.424606	11.454978
112.542068	14.735247
112.848045	21.319395
121.028839	316.865051
147.044022	1380.54126
197.059113	142.824493
269.026917	3320.382324
305.064392	124.702103
333.05957	57.171585
334.060669	52.80838
345.059662	292.313477
362.061371	597.66925
389.082977	80.119385
474.15274	118.461807
474.173798	22797.1875
474.201691	66.145966
474.590179	13.21016
475.158142	311.58316
476.087891	21.100878
476.219238	38.972519
476.501343	15.011646
476.775665	25.833532
476.978943	16.104931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228261
PEPMASS=461.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Abediterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1ccc2c(C(O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
INCHI=InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)
INCHIAUX=SFYAXIFVXBKRPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228261
SCANS=16778
39.554554	21.625101
41.039482	47.015144
55.054111	912.087158
70.065376	55.14674
77.039619	30.361439
81.069542	59.794975
83.071487	25.709402
83.085358	138.419403
84.080597	127.421295
91.0541	267.170593
95.08551	69.040665
96.050247	19.639494
98.097366	46.231014
112.112175	384.634308
123.059837	66.159134
131.067932	43.770592
140.044266	12.384615
141.051849	70.553169
142.065918	22.478802
160.03891	40.365612
165.087082	12.099505
168.045013	70.046547
170.061752	31.965643
174.05513	183.291626
176.069794	72.045341
179.766327	14.042892
186.054474	105.091179
187.085419	20.085186
188.069595	554.871216
197.071396	48.189594
202.06572	22.505796
202.073761	181.624954
203.082321	392.134613
215.079437	139.607376
216.090439	36.987965
217.098526	86.950096
244.131561	22.039242
256.124512	33.798435
256.13205	14.847159
268.126984	19.252878
285.160889	1920.163818
285.180298	28.988792
313.148773	13.591684
385.192047	25.562403
403.195312	76.460884
403.204651	249.251556
403.218048	30.728018
423.208557	1285.144653
423.252991	29.321674
424.19574	51.817253
443.19754	44.65004
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228262
PEPMASS=421.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2213264 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(-n2c(-c3cccs3)nc3c2cc(OCCCCCC(=O)O)cc3)cc1
INCHI=InChI=1S/C24H24N2O3S/c1-17-8-10-18(11-9-17)26-21-16-19(29-14-4-2-3-7-23(27)28)12-13-20(21)25-24(26)22-6-5-15-30-22/h5-6,8-13,15-16H,2-4,7,14H2,1H3,(H,27,28)
INCHIAUX=UURYBBLKQRCVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228262
SCANS=16779
39.022137	134.932007
55.05431	63.980808
65.038887	146.079346
69.069702	448.3508
73.065147	143.739792
77.037872	77.515121
78.033981	40.720921
81.032562	68.481239
91.053429	222.862503
96.001862	47.556225
106.028793	166.830978
108.043457	307.726318
110.005371	219.294189
118.066269	91.554657
127.052727	60.485065
128.062958	150.878403
129.068863	170.871719
132.082275	66.526413
133.051315	59.832935
133.077713	65.677635
135.025757	138.943024
142.063797	69.788101
142.077362	107.365952
143.084305	502.648499
146.058838	160.902542
147.063507	109.50499
153.067902	119.984879
154.065598	522.37561
155.058807	59.481815
155.064301	149.537231
155.073334	596.421204
156.044006	117.526115
157.050415	220.943832
162.036346	230.084579
163.02301	40.970585
163.038818	70.954018
167.073975	41.305611
168.079193	200.738007
169.089249	659.201904
170.096054	661.938721
170.104477	32.622227
172.021896	71.198402
173.02861	322.45871
180.081696	221.116516
180.09227	81.594543
181.087326	129.397018
181.093002	58.384785
183.067566	2358.696777
183.08255	39.15612
187.057037	76.861694
189.024902	197.237854
190.031693	341.973297
195.089844	33.308514
196.077454	65.037277
197.085861	86.830818
198.091187	477.811859
200.048889	93.889343
210.091782	115.010834
215.02829	66.081635
216.034195	105.6959
248.094788	66.392059
262.104248	81.275902
273.099457	32.534031
273.106537	47.488949
275.118591	159.281052
278.088074	308.287048
289.076141	89.983139
290.093628	46.972191
291.081665	45.952358
305.074982	335.863007
306.082275	5481.313477
306.099091	52.800156
307.073425	88.809784
307.090027	27004.0
307.112701	68.080078
308.11441	43.826736
308.363007	52.638683
308.529388	24.069103
308.798187	22.1707
308.87204	26.560154
309.086578	686.020569
309.259094	41.854317
310.143402	24.136801
344.409088	35.605843
375.147888	59.483574
375.152924	50.012825
376.156342	29.084879
403.149323	339.400055
414.931946	25.081724
421.030823	90.403152
421.070557	42.844711
421.121063	54.563931
421.133301	99.497597
421.158722	55137.558594
421.182312	526.562195
421.548035	41.623131
421.766357	52.48243
422.009277	30.240492
422.415924	23.324484
422.744659	28.76952
422.759064	25.401423
422.966644	46.87183
423.046021	30.143656
423.149841	387.792297
423.166779	337.526154
423.233002	44.441208
423.721466	29.600315
425.243713	32.255634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228263
PEPMASS=353.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CN=C(c2ccccc2)c2c(ccc(Cl)c2)N1CC(F)(F)F
INCHI=InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
INCHIAUX=WYCLKVQLVUQKNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228263
SCANS=16780
77.038383	890.915283
91.054588	1107.359619
104.049515	4510.849121
105.033035	130.893478
106.064995	57.099468
110.998642	79.847267
116.050339	203.306473
117.05571	180.737778
118.063675	52.049248
125.01416	122.80426
145.049713	47.464432
151.01738	1064.278931
152.0616	61.569557
165.068298	158.217804
166.007431	60.534428
166.076248	103.981941
167.079437	64.44664
179.011108	114.876938
179.073669	118.534126
182.016083	147.51355
185.044769	119.253975
190.067398	83.30143
191.072235	97.43248
192.082382	79.098648
193.090561	292.187592
195.047775	202.790558
199.025162	43.866219
200.011688	108.821114
202.023117	219.352097
203.076599	107.367004
204.078232	122.473007
205.077072	45.395645
205.08873	87.309135
206.084137	1424.411133
214.043335	153.410309
214.068542	40.676071
216.067642	128.897324
217.073273	80.155708
220.010925	99.870895
220.101486	109.02993
223.075577	41.09116
224.024704	34.686703
226.04158	253.300461
227.051086	552.553955
227.996155	106.108505
228.005661	60.382633
230.017944	767.179077
234.080429	302.150085
235.08989	101.072739
241.05246	143.503769
242.036423	71.78669
242.060715	184.949738
242.078186	103.116173
243.044128	148.929214
243.051758	73.65004
247.0233	94.973885
247.999313	66.497009
248.008347	2986.526611
249.082565	137.237579
249.102661	66.108711
249.998337	76.55172
250.006271	69.648018
250.024994	799.325867
250.09108	48.58857
251.040634	62.025829
252.041534	73.149666
254.058212	184.597473
255.049088	65.494408
255.06955	45.998104
255.083694	85.376305
258.049255	220.034698
269.047913	2886.852783
270.055634	2974.327148
270.082245	44.211761
270.098663	164.59082
271.081909	83.564804
272.052887	327.866241
275.090912	95.958282
277.077271	238.448669
278.054871	545.296936
278.078156	117.145653
279.084198	35.683907
285.061981	99.278969
290.076569	280.187439
290.103363	342.209839
297.084106	2978.913086
297.095215	63.118725
298.058838	114.423378
298.0784	184.64476
298.091339	3861.498535
299.065369	35.700432
305.064026	138.17189
313.053802	557.944458
316.628387	31.499023
317.088562	1739.640381
318.072113	36.842506
318.097198	9437.154297
318.115509	74.221031
319.085419	167.302383
325.071472	136.856598
326.055573	324.067535
326.072601	33.103523
333.06012	22600.351562
333.086273	56.973629
333.094604	32.762783
333.351746	33.859699
336.040283	66.443489
352.980591	31.689171
353.040924	138.775116
353.046021	34.685448
353.066223	49624.382812
353.089508	371.630951
353.448242	29.724977
353.61203	47.376064
353.623901	71.79744
355.080261	67.943207
355.090363	28.38533
355.368561	42.353474
599.581421	53.337948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228264
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nelarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2ncn(C3OC(CO)C(O)C3O)c2nc(N)n1
INCHI=InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)
INCHIAUX=IXOXBSCIXZEQEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228264
SCANS=16781
42.034119	98.409088
55.018326	371.444
57.033707	387.877319
57.044125	142.077347
61.029533	126.188835
67.028961	1068.049927
71.012321	430.594269
80.026764	78.657143
82.039337	215.87471
85.029091	81.513863
92.024277	68.655334
94.039795	890.074402
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107.023674	219.426834
107.034943	627.103821
109.027657	155.024551
109.050385	803.690918
110.034744	3468.081543
121.050415	841.797913
124.051659	497.311707
134.045807	6134.208008
134.056366	178.368942
135.030197	2479.060547
149.045502	14482.75
149.058838	244.929382
150.042892	510.18811
151.048584	1640.926147
153.041885	148.863602
166.07193	32415.742188
166.085495	77.972321
166.44632	10.005916
166.947372	10.52364
167.056076	562.501526
167.069611	666.441528
167.657471	20.356297
422.630798	10.005916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228266
PEPMASS=444.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lanraplenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)cnc1
INCHI=InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)
INCHIAUX=XCIGZBVOUQVIPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228266
SCANS=16783
21.892633	11.0
22.184612	11.0
26.907063	11.0
28.066385	11.0
28.319904	11.0
30.701576	11.0
61.15966	20.0
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84.0812	178.0
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110.084694	106.0
110.551537	20.0
120.040802	11.0
121.559868	11.0
131.479279	11.0
132.079666	91.0
133.612946	11.0
143.144943	11.0
143.40062	11.0
148.722824	11.0
152.585999	11.0
156.65593	11.0
164.843536	11.0
192.126495	11.0
192.213593	12.0
197.342682	11.0
207.432343	11.0
224.528061	20.0
226.594391	11.0
229.02182	11.0
237.590637	11.0
246.87915	11.0
247.639816	21.0
264.711273	11.0
290.688629	11.0
299.157715	11.0
308.31073	11.0
323.54071	11.0
324.920837	20.0
330.322144	11.0
338.790863	11.0
343.269073	11.0
344.095978	20.0
346.161774	53.0
352.242981	20.0
367.400574	11.0
371.170746	109.0
375.281647	11.0
385.164642	151.0
388.107391	11.0
391.095886	11.0
394.557404	11.0
399.577362	11.0
400.683228	11.0
401.803223	11.0
402.735657	11.0
403.32843	11.0
410.768555	11.0
414.211853	192.0
415.723724	11.0
418.713654	11.0
420.116058	11.0
435.067993	20.0
436.038239	11.0
441.908722	11.0
442.860107	11.0
444.209656	214.0
444.235077	236.0
444.256012	15.0
446.888367	11.0
468.131897	11.0
473.516418	11.0
477.777557	11.0
499.945312	11.0
506.427826	11.0
509.996826	11.0
514.475708	20.0
515.95874	20.0
520.621338	11.0
532.847961	11.0
544.747253	11.0
566.574768	20.0
568.520447	11.0
592.526001	11.0
616.107605	20.0
642.137756	11.0
679.226013	20.0
777.263916	20.0
801.67572	20.0
821.631775	20.0
886.167114	20.0
917.23645	20.0
923.125061	20.0
952.133667	12.0
1002.923828	20.0
1067.55896	20.0
1118.567627	12.0
1129.456909	20.0
1150.200073	20.0
1176.707031	20.0
1190.929932	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228267
PEPMASS=353.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(=O)n(C2(C#N)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H20N4O6/c1-8(2)13(22)24-6-9-11(20)12(21)15(7-16,25-9)19-5-4-10(17-3)18-14(19)23/h4-5,8-9,11-12,20-21H,6H2,1-3H3,(H,17,18,23)
INCHIAUX=ZITHQKXESSEFHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228267
SCANS=16784
22.80257	52.287025
23.256847	54.474461
43.01791	119.493614
43.054382	321.428009
44.058372	115.504433
47.190922	46.166553
54.033401	83.452354
55.018341	198.627151
56.049419	1626.064331
56.621906	10.938083
57.033447	79.53376
57.619938	22.877855
66.033562	794.264709
66.040268	90.672386
67.017715	144.801041
67.028931	91.582733
68.011696	191.431595
69.044487	227.231033
70.028259	92.636932
71.024071	62.222439
79.052643	37.232555
81.044289	367.734833
82.029236	263.055389
83.06028	7377.549316
83.567627	41.511215
84.056923	43.553284
85.027954	626.673767
85.039215	169.218079
89.059761	361.92572
95.023598	2498.888428
95.033836	71.948334
96.008385	312.53244
97.012383	38.946766
108.05545	11398.541992
108.067596	46.086876
108.230461	13.893784
108.725449	23.686918
109.039368	9536.039062
109.051697	185.05484
109.90451	10.358251
109.961823	13.014407
124.049599	140.887527
125.702026	40.058342
125.868813	48.077518
125.93721	50.01165
125.988365	71.560562
126.066261	107598.039062
126.080139	1245.270752
126.16169	14.125292
126.236206	37.782776
126.392975	211.121353
126.400047	155.144424
126.657898	23.505577
126.739571	10.065784
126.821716	29.473507
126.828072	30.739304
126.866203	29.374109
126.876823	11.83269
126.961464	27.205845
127.003136	15.227372
127.062866	430.90863
127.140579	20.642538
127.320526	25.790045
127.426559	29.895891
127.44783	23.912607
127.967514	21.423077
128.673492	10.343978
129.448212	22.612196
130.356461	26.716858
228.082321	46.063614
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228268
PEPMASS=474.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228268
SCANS=16785
23.865601	10.714139
29.99654	10.714139
38.963329	191.414917
46.994663	10.714139
53.869949	12.85861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228269
PEPMASS=436.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228269
SCANS=16786
22.0742	24.263916
28.074242	11.060069
42.033291	77.614693
62.443741	13.335818
77.038879	811.782715
79.053871	2051.020508
80.049248	76.762123
91.0541	958.056885
92.049881	202.107635
92.962975	23.74353
93.056778	330.000366
93.069931	1623.056519
100.307579	74.220932
103.053902	12863.594727
103.06601	62.713215
104.066956	164.546448
105.069908	72.049789
106.062477	66.415146
106.067642	178.481384
110.365654	35.541264
118.065575	548.492188
119.048248	157.449844
119.294235	64.834694
120.021873	43.397976
120.047508	80.897842
120.061333	79.172844
120.06897	169.086792
120.08046	59391.632812
120.09346	421.297485
120.172432	44.993263
120.247383	10.702023
120.398994	80.985947
120.40583	67.55452
120.626846	56.303249
120.680519	16.438833
120.826546	81.225471
120.86348	33.611557
120.875107	12.275749
120.90657	10.526307
120.932579	14.37809
120.963188	25.240952
121.06472	6710.968262
130.062195	63.911823
134.059387	102.971123
135.091141	253.49115
136.074615	385.656281
144.08107	126.706772
147.092102	522.131775
160.079178	40.916256
164.069504	267.611603
207.103836	34.671627
209.119431	225.473892
222.127228	400.652588
240.121323	87.451324
240.138748	18026.974609
240.157272	57.126743
240.164871	21.842819
241.164459	74.424141
241.175766	34.151241
242.145142	29.776804
281.129242	66.36998
297.146729	343.503448
298.146393	148.002808
298.155853	1923.284302
906.744812	13.335818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228270
PEPMASS=458.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Milveterol [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CNc1c(O)ccc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)
INCHIAUX=BMKINZUHKYLSKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228270
SCANS=16787
51.463188	10.293768
175.363007	10.293768
440.199158	148.364944
458.205444	512.788696
896.407654	10.293768
919.406738	10.293768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228271
PEPMASS=434.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228271
SCANS=16788
21.151445	21.713825
28.222242	31.711262
30.502884	28.668615
41.038971	182.869583
42.034077	1296.860352
43.05479	86.886917
44.048988	44.944546
45.032982	102.716515
53.037682	45.610424
55.018314	70.121101
56.049473	99.481316
57.070187	105.150009
58.065308	410.541779
66.047089	75.218529
67.054169	292.487335
68.049026	200.266998
69.032928	14.437892
69.070793	150.853363
70.06501	7172.944824
70.070793	59.254925
70.075569	88.360573
79.054085	679.896851
79.064323	30.047024
81.027946	20.002279
81.069519	1653.084473
84.080658	2126.917969
85.051239	86.85627
85.079575	54.640736
86.061386	101.015221
86.096619	971.674805
87.042717	53.669281
88.076141	174.345612
91.05455	482.812103
91.0578	65.541786
93.065979	49.435215
93.070732	96.693359
93.308342	28.56671
97.064117	424.716003
99.049011	55.367283
103.053925	373.914368
109.064964	826.405579
113.917107	40.876453
113.956543	27.408957
113.980492	60.717014
114.065865	84.227242
114.091118	41771.386719
114.103989	239.760452
114.107925	58.090248
114.280602	42.284164
114.368088	14.179513
114.402077	27.694845
114.409195	10.530827
114.707329	21.298849
114.755524	26.735878
114.788696	24.118126
114.869965	19.103205
114.952003	21.044727
115.088081	51.628265
115.451042	28.230305
115.490852	13.399807
117.06916	31.213612
119.085541	76.578156
121.063568	142.952438
124.050095	114.855705
130.087036	147.559448
131.047607	136.865646
132.101562	3776.238037
133.06601	38.635849
135.079681	126.351135
139.075974	377.139801
141.091049	269.841003
146.111679	40.818344
147.043289	51.442776
149.060287	409.672424
151.037048	52.230152
153.054153	16.616781
155.08078	66.409737
159.043625	3674.503418
159.057571	50.269962
159.077774	32.621563
161.059128	58.017021
162.061966	32.633934
167.070267	57.334999
174.102798	193.315628
175.111801	97.387154
176.080795	25.454622
177.053925	672.829163
178.219788	14.459122
179.072266	103.434074
180.038071	16.851566
189.127762	41.176434
193.048538	142.048645
195.065125	6094.489746
195.077759	131.339081
195.870163	13.447984
196.57782	20.705858
207.064987	4561.207031
207.080566	32.006268
219.064163	137.545761
239.121262	32.88372
261.111755	741.261963
275.127075	44.169647
285.102478	215.684036
285.112579	3866.975098
285.281372	10.987988
303.114899	75.846466
303.123169	1154.147095
304.138641	58.662003
347.149323	359.027039
348.933899	25.845629
434.192749	83.632828
434.218231	1986.166382
435.226868	74.809761
436.213257	18.026745
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228272
PEPMASS=456.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mycophenolate mofetil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(CC=C(C)CCC(=O)OCCN2CCOCC2)c(O)c2C(=O)OCc2c1C
INCHI=InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3
INCHIAUX=RTGDFNSFWBGLEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228272
SCANS=16789
70.065125	496.649475
84.081223	156.607819
114.091171	3795.639648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228273
PEPMASS=440.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24)
INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228273
SCANS=16790
61.029243	14.532756
67.017357	16.120537
85.100998	37.326
120.92865	12.297532
133.039871	15.491096
149.080963	68.703491
161.082764	119.291855
175.061462	406.893127
177.072449	39.236385
183.066345	23.384075
189.075623	26.709831
191.090561	15.468811
205.071411	41.935711
205.08522	15.888955
215.093063	35.849403
216.073318	12.633845
223.053711	12.675656
227.055328	70.13237
228.055466	17.844433
243.081329	60.41502
243.087357	324.992523
261.096283	127.06749
279.109344	30.287951
283.076172	30.516117
283.082367	36.905884
283.092377	15.05615
391.197418	16.034094
413.180695	25.388107
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228275
PEPMASS=340.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1262770-73-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNc1nc(NCc2csc(-c3ccccc3)n2)ncc1
INCHI=InChI=1S/C18H21N5S/c1-13(2)10-20-16-8-9-19-18(23-16)21-11-15-12-24-17(22-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H2,19,20,21,23)
INCHIAUX=DGRJOOOHPBSAHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228275
SCANS=16792
26.082525	31.580412
29.66003	39.772362
36.622025	57.937183
42.023075	28.989815
43.971237	37.183056
44.939339	22.689896
44.972576	34.251446
44.979614	4925.925293
44.986794	169.510315
45.974609	15.588516
45.979355	39.744503
46.975071	97.025314
57.820621	18.201384
69.046455	44.100941
70.046272	24.10087
70.93013	29.210865
70.994858	27983.695312
71.005356	352.135773
71.076561	17.075613
71.23999	30.707018
71.638802	15.552685
71.783638	11.921416
71.827126	25.536877
71.959419	11.791792
71.993706	49.74958
72.99054	184.80722
77.038773	315.614258
81.043915	28.997
94.040039	76.931549
95.04673	76.832779
103.054276	179.266113
104.049316	10750.124023
104.060425	127.867607
104.070358	37.675117
104.536156	10.970327
105.046539	29.194229
111.066116	216.596741
121.010803	122.069221
121.049927	72.157242
123.065857	392.198151
130.064896	228.519394
133.008881	72.607857
147.026535	1027.902344
150.103897	56.091476
161.080231	68.421593
165.035339	29.349953
165.113632	74.066589
167.129837	205.378693
173.029663	78.296577
173.924927	34.073681
174.003159	21.525816
174.013763	73.68396
174.037064	29246.779297
174.05275	159.848007
174.421967	21.644295
174.82016	15.448942
175.033279	68.138893
175.449692	30.669994
175.732025	12.583577
176.032898	299.687714
179.129044	273.535919
181.055084	33.56908
204.136795	50.254192
225.048462	37.286358
237.113815	120.388878
237.126053	20.89526
267.069366	66.998169
284.096375	327.969849
285.093445	45.024139
340.145752	50.825333
340.159576	4374.470703
340.173462	25.451122
341.147278	34.010162
341.155151	364.374847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228276
PEPMASS=495.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-0364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1cc(F)c(F)cc1
INCHI=InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)
INCHIAUX=HVIGNZUDBVLTLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228276
SCANS=16793
44.045994	22.099405
45.034489	73.805588
53.038017	61.877113
56.049419	89.636841
71.048424	94.473579
77.038383	32.172588
92.40654	22.316437
96.055611	63.29567
101.020706	289.194855
107.028694	183.265686
108.473106	32.88113
109.044365	61.403641
127.026871	83.883934
127.035179	27129.365234
127.049828	253.332382
127.362724	24.533949
127.943352	17.506948
133.0625	113.064384
134.03772	63.845909
134.07074	147.483734
136.056747	63.676208
147.06723	46.220287
162.095123	57.196125
163.095169	89.275787
163.099854	40.467949
168.06131	91.867836
170.071609	85.274902
171.064011	54.115139
172.073441	68.420776
172.088104	73.271431
199.085114	40.26577
248.124191	57.776424
253.106613	46.656937
254.116104	76.998322
255.119568	142.800735
268.126404	25.290524
268.133545	52.326176
273.122772	145.49205
282.110535	213.886887
283.156006	74.31871
287.124237	150.301437
287.13147	12.597573
289.141083	39.629707
294.146606	107.083687
295.142914	62.532166
323.13678	1028.657593
337.154602	76.897545
340.155182	67.122192
341.157715	104.504349
353.139648	14.390904
367.163422	1014.079956
368.171021	1021.813232
374.15448	385.669891
381.154114	85.524452
381.179016	113.801659
382.181091	60.081615
395.164124	52.296097
398.14502	130.193558
415.16153	57.335335
415.167236	40.843044
449.16507	74.526741
450.156738	40.076443
453.181183	215.862595
463.172668	157.39418
463.182251	68.90287
466.186127	50.391506
469.201538	108.802605
475.197174	258.249084
478.185089	71.728683
494.158569	19.701183
495.130035	89.599342
495.150055	74.278358
495.184937	261.454712
495.20636	35083.859375
495.233063	107.687553
495.277252	24.417204
495.726105	18.744328
495.85025	10.936952
495.865997	10.487785
496.093506	20.665564
496.237244	57.024231
496.501678	45.173008
496.683594	41.441963
496.702759	33.385719
496.801239	40.106178
497.180084	13.612411
498.294769	12.491015
498.932312	21.013376
517.187012	44.271084
833.68689	22.955376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228277
PEPMASS=454.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228277
SCANS=16794
174.039047	200.092484
282.089172	19.793785
282.098358	64.554543
454.237061	18.947041
454.24234	322.340973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228278
PEPMASS=432.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C22H33N5O4/c1-3-4-5-6-7-8-9-10-18(29)31-12-15-14(2)16(11-17(15)28)27-13-24-19-20(27)25-22(23)26-21(19)30/h13,15-17,28H,2-12H2,1H3,(H3,23,25,26,30)
INCHIAUX=FTIQZUWSBUILAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228278
SCANS=16795
38.017033	80.584663
39.023216	94.234833
41.038181	297.925781
43.018391	180.164764
43.053993	883.898071
53.039139	144.77269
55.029881	27.341623
55.054581	231.830582
57.069935	840.023132
61.643795	63.681286
65.038498	841.819458
67.054543	229.039948
69.032532	53.51712
69.070038	214.200043
71.085358	877.267334
77.038071	185.007263
79.054008	1399.294189
81.069687	4717.112793
81.077011	40.521801
82.039261	172.292908
83.416695	10.813404
85.101028	627.090393
91.054153	14986.321289
91.063324	166.905869
91.070244	115.944046
93.069595	121.779503
94.04084	88.096153
95.085358	490.157928
97.063812	104.367645
107.035446	60.452847
109.05088	673.312134
109.064484	2440.11499
109.075531	40.674446
110.034508	4011.270264
111.080612	100.622101
128.045563	133.831772
134.045792	249.012924
135.029831	10734.057617
135.040527	38.972935
135.115524	71.590988
135.8974	25.390265
152.040482	114.787201
152.056595	42572.753906
152.070877	492.885773
152.157532	21.208586
152.415314	35.819355
152.422775	17.95507
152.714737	21.137297
152.801895	19.567192
152.995636	22.777599
153.040726	823.687561
153.097336	36.565243
153.130432	42.230183
153.24379	26.121323
153.472549	16.595484
155.145065	98.742889
260.113892	34.687454
278.123199	82.808983
278.128235	39.065559
432.259796	240.916641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228279
PEPMASS=448.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elvitegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1Cc1c(F)c(Cl)ccc1)c(=O)c(C(=O)O)cn2C(CO)C(C)C
INCHI=InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)
INCHIAUX=JUZYLCPPVHEVSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228279
SCANS=16796
25.541668	52.465523
39.022842	741.850098
41.038788	2266.973877
43.018082	186.213013
43.05484	315.453979
45.033585	3784.867188
53.652462	10.441243
58.95533	41.769505
67.054298	148.820328
69.069778	6101.61377
128.047821	80.971191
143.0056	14198.724609
143.018906	223.360947
144.044571	52.153126
145.001984	1587.752441
145.054581	105.822594
156.043991	709.594543
158.061203	105.709618
173.046585	81.168335
184.039047	558.438965
186.055588	341.54129
214.050354	1353.442261
238.062668	115.319199
245.038956	310.445129
316.050232	311.659119
343.224152	23.410164
344.008942	143.314667
344.049042	81660.023438
344.070679	1243.950073
344.292511	49.877953
344.585632	28.971188
344.597748	71.090965
344.793762	65.525414
345.239014	12.558757
345.30191	61.940109
345.519226	13.117514
345.54129	29.853674
345.624329	35.702816
345.980286	14.144113
345.999451	32.503399
346.067566	180.539017
346.196869	18.822596
346.944092	40.028812
347.485809	61.966656
347.513153	25.968922
362.059113	3644.348633
430.121765	33000.03125
430.144867	202.06575
430.303131	61.059891
431.946503	50.470055
432.27536	35.707348
432.567871	36.918461
432.753143	45.971188
435.081116	18.381353
448.13327	2631.868896
556.103577	37.379086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228280
PEPMASS=535.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228280
SCANS=16797
51.504642	11.0
92.0495	128.962936
94.06517	142.0159
122.071945	249.140152
124.076721	183.439194
151.237732	22.256607
160.086426	153.743393
191.106796	97.785721
245.08284	200.735382
277.112305	1677.235229
278.120758	137.835724
299.096436	569.947388
327.091614	101.95504
535.328918	71.788353
774.131897	10.489418
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228281
PEPMASS=513.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-625433 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCC1CC(Cn2cccn2)(C(=O)O)N(C(=O)c2cc(OC)c(C(C)(C)C)cc2)C1c1nccs1
INCHI=InChI=1S/C26H32N4O5S/c1-25(2,3)19-8-7-17(13-20(19)35-5)23(31)30-21(22-27-10-12-36-22)18(15-34-4)14-26(30,24(32)33)16-29-11-6-9-28-29/h6-13,18,21H,14-16H2,1-5H3,(H,32,33)
INCHIAUX=HLQXYDHLDZTWDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228281
SCANS=16798
80.049698	795.160156
85.238945	45.705505
86.005226	492.157867
91.054245	206.631882
92.049393	781.489929
94.064972	594.055786
95.060379	321.772217
105.070351	641.554993
107.088234	172.439743
120.094154	70.086166
121.064919	644.185242
122.071037	2794.022949
122.084091	39.360844
124.020988	413.783142
124.075935	2229.90332
130.031601	251.570801
131.085129	656.136719
135.079895	446.312683
136.021851	208.132706
148.088272	750.670227
160.087082	2420.101562
163.032486	70.820396
163.110031	777.736633
176.08136	363.33902
177.047806	873.381165
191.106522	13142.704102
191.120941	134.506088
245.085571	2820.512451
277.111908	10242.694336
445.177032	495.014557
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228282
PEPMASS=583.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228282
SCANS=16799
37.284527	13.850443
458.150818	9408.988281
458.175171	80.416107
459.14035	454.259766
476.15976	2965.741699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228283
PEPMASS=561.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP6432 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1
INCHI=InChI=1S/C26H32N4O6S2/c1-5-27-38(33,34)29-25(31)21-17-37-24(28-21)16-30(13-9-12-19-10-7-6-8-11-19)26(32)20-14-22(35-3)18(2)23(15-20)36-4/h6-8,10-11,14-15,17,27H,5,9,12-13,16H2,1-4H3,(H,29,31)
INCHIAUX=UXDXPNBXKOIRKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228283
SCANS=16800
36.94939	28.333212
43.017902	101.103905
43.467098	16.999964
45.033863	122.586517
46.066334	40.683083
55.017834	168.048096
55.054062	109.099907
59.012203	90.321693
59.048367	53.532024
62.98135	46.200836
65.039062	178.663895
66.041199	38.437653
67.054367	447.77771
68.05867	38.669529
77.038834	2382.041748
79.05439	433.592865
80.061813	471.959656
83.012955	68.004501
83.048592	86.407021
90.949379	61.09066
91.054153	13639.780273
91.066666	160.62854
91.55233	19.531635
91.689285	16.484453
92.666405	19.530376
93.03476	11.035841
93.069763	3974.219727
93.079605	80.697807
93.370911	15.811864
95.049583	124.212883
95.085411	481.596619
95.092827	10.661482
97.064667	226.012924
103.054115	576.93811
105.044586	125.052498
105.069496	61.954834
106.040398	224.344986
107.049362	121.471306
108.056763	1943.835083
108.0662	57.121346
109.068153	129.085007
110.280884	33.114361
110.998604	59.361607
119.048225	158.185349
119.060524	981.343384
121.028755	207.728058
121.064964	1060.460327
121.075493	22.213541
122.031334	53.341228
123.08017	13286.607422
123.09182	116.728432
136.051636	4545.883789
136.059052	74.179779
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151.841919	15.638344
152.092545	55.095551
152.216721	23.281855
169.085938	1601.312622
178.927292	20.869183
178.960922	46.562847
179.00293	44.26709
179.025711	60.243607
179.055054	117.913231
179.059464	35.272831
179.070236	91579.28125
179.086716	1073.464844
179.252869	11.859328
179.459	107.807114
179.467453	78.982269
179.917419	13.929873
179.923126	20.322653
179.973846	27.806196
179.995773	28.343817
180.040802	65.253784
180.052689	61.336441
180.086075	88.31189
180.103409	44.544357
180.146652	12.738947
180.169769	17.457619
180.181488	13.407369
180.379822	17.192226
180.42717	18.178909
180.546097	14.141067
180.57164	14.236991
180.638992	16.303267
180.713074	11.437582
180.786972	15.398953
180.928299	12.498318
181.245544	14.053755
181.385117	26.088631
181.739594	11.155416
182.559814	10.66603
206.11705	85.909134
224.127289	140.390533
258.10791	149.558319
259.111298	52.343716
302.048126	50.610088
319.072876	30.73772
415.203644	41.027763
460.183807	25.757275
561.340027	30.248346
563.354919	39.439011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228284
PEPMASS=446.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228284
SCANS=16801
39.023109	131.250015
41.03891	209.835983
53.039017	266.473328
55.018154	136.000366
55.05434	5535.37793
55.059334	73.489578
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91.054916	171.600677
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97.021347	15.468798
97.0644	786.982117
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104.048775	74.224533
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105.852898	51.139004
106.064392	94.088058
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140.071716	99.244644
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147.104218	53.361179
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165.072433	365.072968
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203.077744	83.611107
204.082947	51.778095
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208.080002	2168.643311
210.128738	77.505348
211.135208	38.451023
216.083298	213.404663
217.096344	65.468262
218.064743	125.91803
218.09967	167.251312
224.074615	96.17408
227.089386	86.303986
229.05748	68.30336
230.102371	79.471596
232.078796	371.819977
241.105621	67.736343
242.086929	70.312309
242.09819	221.485458
242.104858	65.431206
244.079193	780.892334
244.111389	121.347572
252.083694	100.182991
252.141052	29.10498
253.089264	302.690918
253.143463	89.559776
256.07724	251.710709
258.09137	64.549744
258.098297	93.208809
258.131653	1983.790649
258.140472	55.723198
268.116516	3111.226318
269.093781	73.562569
270.092224	241.105179
271.103027	961.223999
273.0979	76.278061
276.13974	177.734207
278.159027	54.391323
286.125946	20016.015625
286.153107	11.119635
287.716644	18.350029
288.123047	751.696716
304.136566	6870.954102
304.98175	12.901624
306.133209	172.58136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228285
PEPMASS=468.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lomibuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(=O)N(c2c(C(=O)O)sc(C#CC(C)(C)C)c2)C2CCC(O)CC2)CC1
INCHI=InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)
INCHIAUX=WPMJNLCLKAKMLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228285
SCANS=16802
49.309788	10.618844
81.069725	187.368347
286.125671	525.397766
326.121216	90.828629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228286
PEPMASS=625.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228286
SCANS=16803
325.158691	22.34149
387.179718	32.319981
408.067322	23.174809
451.054901	1884.879028
451.081604	21.564577
452.067291	27.940804
563.195618	916.77301
564.185364	112.725204
576.882324	21.21283
581.199951	87.763618
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597.199402	44.508808
607.18219	547.96759
608.221558	24.314007
625.074097	29.623407
625.148315	34.533733
625.171753	299.979095
625.194519	7841.607422
626.236511	37.551098
627.195129	265.432709
628.844238	12.942842
638.848999	10.556683
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228287
PEPMASS=391.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228287
SCANS=16804
29.830627	11.0
42.171238	11.0
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469.21994	11.0
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496.159821	11.0
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820.623657	11.0
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1001.014709	11.0
1063.519043	11.0
1109.278931	11.0
1146.006592	11.0
1180.50293	11.0
1272.161743	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228288
PEPMASS=369.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)C(CCCCCCOc1c(Cl)cc(OC)cc1)C(=O)CC
INCHI=InChI=1S/C20H29ClO4/c1-4-18(22)16(19(23)5-2)10-8-6-7-9-13-25-20-12-11-15(24-3)14-17(20)21/h11-12,14,16H,4-10,13H2,1-3H3
INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228288
SCANS=16805
29.649046	11.0
31.215416	11.0
38.516983	11.0
65.224319	11.0
69.3517	11.0
92.1772	11.0
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96.219528	11.0
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137.180237	11.0
147.083984	108.0
147.797241	11.0
203.076126	11.0
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218.051758	11.0
278.406891	11.0
303.476166	11.0
327.473785	11.0
368.243988	110.0
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383.467773	11.0
410.437592	11.0
428.631744	11.0
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488.40979	11.0
514.675232	11.0
515.830322	20.0
523.391541	11.0
574.693665	11.0
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650.442688	11.0
654.012573	82.0
735.080811	11.0
870.026917	11.0
892.781128	11.0
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1056.442139	11.0
1083.092163	11.0
1166.943481	11.0
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1182.921753	11.0
1236.120483	11.0
1298.060913	11.0
1298.830566	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228289
PEPMASS=340.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=papaverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(Cc2nccc3cc(OC)c(OC)cc23)cc1
INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228289
SCANS=16806
75.043518	87.844009
77.038383	2047.561279
85.026024	78.379517
91.054054	938.682129
95.048683	5438.854492
102.046318	226.087692
103.041611	179.53775
103.047249	79.75016
103.053772	1527.33667
105.06768	87.389732
106.040596	171.316391
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108.057121	428.603027
114.04567	427.97876
115.053879	3029.193848
116.049278	1030.451538
117.069672	538.044189
118.040741	479.534088
118.06591	741.945862
120.056068	128.898193
121.026802	172.321701
121.064697	356.659973
122.035957	92.170029
123.043999	7589.236328
123.051155	82.051758
127.042564	1095.092285
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128.049225	4094.436035
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133.028229	375.415131
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240.101349	380.829742
248.072174	74.101234
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250.08519	149.229279
251.093597	207.629288
252.101227	471.280579
263.095398	189.842819
264.102051	474.199127
266.117889	413.39859
267.122467	174.481949
278.119385	283.878815
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280.095917	1394.827271
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283.117004	167.777023
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294.111877	1085.232788
295.11969	3833.249023
295.137939	73.155472
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296.145691	260.088806
306.109253	448.586975
308.093079	498.795197
308.105347	88.754601
308.129211	545.964783
309.12561	118.266777
310.107666	2437.068115
324.105682	150.657822
324.123322	59915.242188
324.144562	775.420898
340.132019	109.822342
340.15506	88875.132812
340.176422	3159.106201
341.121246	77.535248
341.13736	79.999123
341.191498	74.45916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228290
PEPMASS=352.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCRB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2c(Cl)nc3cc(Cl)c(Cl)cc32)C(O)C1O
INCHI=InChI=1S/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2
INCHIAUX=BSDCIRGNJKZPFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228290
SCANS=16807
43.018459	646.125549
45.032856	232.012665
55.017776	736.982544
57.033298	2216.164307
61.028782	665.639893
73.028694	1079.828491
85.028206	1003.404663
103.03862	50.630291
133.051636	201.382812
149.998291	91.314713
185.97493	2138.003418
187.973053	110.903976
220.943237	13481.900391
220.965286	88.042725
222.94014	4514.861816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228291
PEPMASS=396.936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW275175X [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1COC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O
INCHI=InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2
INCHIAUX=OOAVDXDURLPULP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228291
SCANS=16808
43.017971	245.822113
45.033489	1211.64624
57.033314	754.178101
61.029144	85.568329
69.033432	145.943527
71.013901	144.548798
73.028435	4365.226074
73.035515	113.399139
73.763855	17.221256
85.028221	859.390686
149.999115	131.390442
185.974869	1558.68457
187.970444	364.219452
264.893158	8619.342773
266.89035	7385.880371
266.914795	73.811272
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228292
PEPMASS=587.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O
INCHI=InChI=1S/C30H30N6O7/c1-3-7-25(36-15-6-9-23(30(36)41)34-28(39)24-16-19(2)43-35-24)29(40)33-21(17-20-12-14-32-27(20)38)10-11-26(37)42-18-22-8-4-5-13-31-22/h1,4-6,8-11,13,15-16,20-21,25H,7,12,14,17-18H2,2H3,(H,32,38)(H,33,40)(H,34,39)
INCHIAUX=LAMCUUCZBQJUEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228292
SCANS=16809
65.038307	37.53574
89.036209	35.678837
92.049667	120.171425
94.064346	38.6297
110.023224	451.137238
110.059555	230.631882
116.049484	144.611145
121.040268	84.044762
121.065529	38.687595
131.059677	121.014938
134.056732	66.475945
137.035675	163.220779
144.045822	46.272266
155.060211	60.687317
158.047318	42.157951
159.055084	211.534882
163.084747	39.257187
171.050644	52.728802
181.099289	179.190109
187.037521	39.533909
187.0504	1269.860596
188.059296	133.884781
203.044052	57.484287
215.044785	284.820831
228.07634	105.233902
242.091309	48.872269
244.144302	20.265684
252.076523	3004.331543
252.10675	32.97118
253.080826	199.293274
270.087189	2986.561768
270.111206	17.554939
272.137848	115.403419
290.148102	103.387169
298.082092	13603.349609
298.097382	118.422478
298.111328	27.296858
299.223145	25.554394
300.076385	50.250675
372.116516	30.824553
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228293
PEPMASS=319.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C12H16N4O5/c1-2-14-8-3-4-16(11(20)15-8)12(6-13)10(19)9(18)7(5-17)21-12/h3-4,7,9-10,17-19H,2,5H2,1H3,(H,14,15,20)
INCHIAUX=QLTBQLOIMOFKIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228293
SCANS=16810
69.033585	60.959343
69.044609	205.939346
85.028595	47.499584
95.022774	143.842163
97.076942	45.048298
140.082443	65.057831
162.062866	56.503773
227.102127	335.712463
249.084793	50.389946
270.111206	40.365067
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228295
PEPMASS=374.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22)
INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228295
SCANS=16812
40.019344	60.539772
41.038361	163.488983
42.033794	123.645195
55.017769	2589.970947
55.028973	1330.983398
56.013046	364.259644
57.033485	189.747101
58.028553	161.514008
59.01281	552.224243
59.049618	53.185749
66.019783	112.783989
68.037048	478.795837
69.007896	315.783081
69.020912	87.213036
69.033432	667.811646
71.011932	514.650757
73.028763	202.367462
82.039864	11780.831055
82.051102	97.291306
82.777458	21.887564
83.024254	673.744324
83.03685	200.305542
83.047012	969.742554
85.028435	260.607941
85.040466	119.736671
86.026123	41.376122
87.043968	2630.387207
95.025764	136.777206
97.028061	2730.950928
101.023224	792.148682
110.034622	4824.521484
111.017654	87.012817
111.042244	7289.885742
111.050293	172.760223
112.025375	421.295166
115.038391	6475.303711
115.047134	36.425396
127.039291	41.113762
127.868858	74.723412
128.045364	84100.023438
128.059357	883.290771
128.374481	152.005981
128.381531	92.632896
128.683563	32.214016
128.879974	37.316368
129.043091	305.677826
129.184982	33.0037
129.216843	32.088326
129.494431	43.444897
129.68544	19.419725
130.014679	39.769451
130.067352	30.822594
170.055832	67.915497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228298
PEPMASS=325.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5722549 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CNc1nc2cc(-n3ccc(=O)cc3)c([N+](=O)[O-])cc2[nH]c1=O
INCHI=InChI=1S/C14H8N6O4/c15-7-16-13-14(22)18-10-6-12(20(23)24)11(5-9(10)17-13)19-3-1-8(21)2-4-19/h1-6H,(H,16,17)(H,18,22)
INCHIAUX=ADPHGDUUADGFSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228298
SCANS=16815
69.031296	70.164162
94.028053	241.31958
94.038429	54.248486
120.043892	247.393784
121.062775	21.883156
127.040474	147.560028
133.050125	249.627594
140.046417	57.354614
154.051865	521.331909
157.052979	48.767563
158.047028	204.051544
168.030792	73.516121
168.055847	12.317948
169.063095	323.172211
170.044434	82.243195
171.05365	149.979004
172.074738	64.89151
180.054901	268.435211
182.049072	238.722656
184.063568	256.068237
195.053329	70.91436
195.065674	163.872101
196.07486	230.027512
197.056473	68.73777
199.077591	178.981064
208.0746	616.528259
209.058105	1187.954224
212.057877	170.850021
220.050705	197.537094
222.078384	108.264954
223.06369	107.235756
223.08432	383.893188
224.067993	286.817505
227.068695	1469.09375
227.075409	54.389446
228.06636	88.150955
234.076019	215.557526
236.045761	174.433868
236.069092	549.736328
237.05304	2392.347168
237.065674	21.602253
238.059555	111.898293
250.071136	381.898254
251.057648	311.040588
251.08049	10611.353516
251.096451	106.204193
251.121887	29.846586
252.041214	154.586136
253.071625	1971.021729
267.074982	198.533859
278.068237	466.971649
279.075195	10990.234375
279.083832	111.572067
279.093353	83.096245
280.256714	14.230043
280.333221	21.714195
282.062408	137.143982
283.046051	287.803406
294.062531	1658.128906
325.058197	340.199524
325.068024	8948.833984
325.089661	60.977909
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228299
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228299
SCANS=16816
22.867399	39.219193
41.026035	41.100285
42.03413	227.727768
43.017776	1654.598267
44.049679	664.362
54.033669	205.594925
55.01812	74.751144
55.028755	271.733154
56.012829	339.717499
56.022278	53.993134
56.049404	14381.333008
56.056927	84.140877
56.878948	41.779613
57.046261	31.540756
68.049889	57.251812
68.993576	37.200691
70.029892	142.407242
80.047791	37.402699
81.044815	252.514313
83.023697	519.438171
86.05957	52.142212
86.063751	42.681755
91.009163	36.329632
96.005669	48.726891
98.060799	136.236877
98.070908	102.989258
101.019814	102.61631
103.008789	33.217709
103.051598	35.430145
107.02903	137.684357
110.022942	41.496826
112.030556	102.895233
118.021004	317.053192
118.024742	80.578278
122.020546	31.371181
123.017258	37.131451
124.037994	48.364388
124.052399	140.965836
126.954788	39.385727
127.007111	43.522404
127.035248	23986.927734
127.043251	34.4697
127.04818	251.479675
130.01857	77.517929
131.005951	95.193993
132.038727	36.371159
134.039825	2477.334961
134.055115	36.201134
137.020416	102.497307
137.031784	893.168457
138.007507	38.783241
138.027222	5553.94873
138.036377	70.615372
138.042603	49.695499
144.037308	48.893482
145.02562	1508.808472
150.02713	2167.692871
150.040131	42.599056
151.034683	2296.812012
153.038406	864.014954
154.024384	33.831856
154.036407	56.560467
154.046021	21276.689453
154.059692	133.640625
154.806	49.885143
154.848053	39.513912
157.025742	581.700073
164.040726	235.995255
165.025742	86.113235
165.038651	729.431885
165.062363	53.068012
167.054031	71.673607
168.037094	625.337219
169.025726	240.050278
171.04158	4467.390137
174.005386	52.8643
174.024078	74.321449
174.05275	79061.265625
174.069351	849.366394
174.436005	102.119148
174.44429	103.213493
174.881195	37.092003
174.951004	34.811142
175.065369	35.907722
176.042374	479.098846
191.055374	132.840347
192.063324	130.245773
193.036423	73.868919
193.054718	95.66127
193.069748	47439.5625
193.087082	376.005402
193.108292	41.315063
193.473557	46.788948
193.4823	69.676605
194.066071	192.800293
194.092224	30.901884
199.021561	46.1572
199.036392	357.276733
199.043427	57.009335
200.04068	76.296379
200.066925	259.311432
201.071014	42.488487
206.055191	51.600399
216.063614	67.856834
217.068665	47.322948
219.049484	948.008423
226.084991	50.646885
229.093704	145.319458
235.056229	72.682739
235.080338	29439.378906
235.09964	182.214691
242.079422	66.309715
254.079056	255.187225
323.075287	37.915646
367.11618	34.337223
391.099396	4452.029297
408.119293	33.085075
408.125366	453.965942
408.1539	36.306202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228300
PEPMASS=340.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C14H17N3O7/c1-7(2)12(21)23-5-8-10(19)11(20)14(6-15,24-8)17-4-3-9(18)16-13(17)22/h3-4,7-8,10-11,19-20H,5H2,1-2H3,(H,16,18,22)
INCHIAUX=HOXZADDUCAANPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228300
SCANS=16817
25.448847	23.177109
43.05468	110.014755
57.034428	50.955177
70.02858	219.080048
79.020721	34.278713
85.028641	266.533356
89.058426	66.098854
95.024078	60.87014
96.008057	150.506226
96.018768	13.639237
113.034294	1334.423096
137.09581	52.806564
173.080948	55.904045
195.039703	33.114655
209.080566	73.932106
341.157043	51.80603
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228301
PEPMASS=331.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24791029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21)
INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228301
SCANS=16818
43.054695	89.0
55.018188	117.0
57.632446	24.0
101.626465	11.0
124.16713	12.0
145.464951	11.0
261.058411	11.0
312.876465	11.0
349.118011	11.0
450.192902	11.0
477.87854	11.0
567.312683	11.0
729.459595	11.0
830.322327	11.0
873.353088	11.0
906.240234	11.0
914.200806	11.0
952.954224	11.0
1075.441528	11.0
1091.550659	11.0
1101.598755	11.0
1133.859253	20.0
1162.533203	11.0
1212.081177	11.0
1239.597412	11.0
1255.752197	11.0
1286.279297	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228302
PEPMASS=356.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C16H25N3O6/c1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)19-8-7-11(17)18-16(19)23/h7-8,10,13-15,21-22H,2-6,9H2,1H3,(H2,17,18,23)
INCHIAUX=DKOGDTCWBDPBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228302
SCANS=16819
39.022564	198.482819
39.026794	77.713478
41.03846	247.497238
42.034004	126.068016
43.017605	77.093941
43.054401	1046.829102
52.017765	87.209755
55.018238	290.025696
57.070065	288.345795
58.294655	49.806171
67.028831	325.111786
68.011673	174.828217
69.033051	269.738892
69.044456	3972.080078
69.051704	138.532471
69.056694	80.107185
69.07	50.27903
71.013054	106.83139
71.023643	147.168365
85.034019	93.898743
85.039604	86.146751
85.101364	357.739197
89.058388	121.883171
94.040016	4407.537598
94.053139	63.108513
95.023872	12481.517578
95.036324	91.038437
95.084976	130.450958
96.019691	88.40831
97.033554	47.645271
111.866165	39.143566
111.954422	55.618397
111.96241	41.578213
111.979431	32.50288
111.995323	42.764557
112.016937	63.315632
112.025124	93.047401
112.033127	62.247604
112.039322	79.36013
112.050522	217226.125
112.063286	6406.365234
112.184593	12.401289
112.195511	30.673792
112.3097	23.844284
112.357872	605.314575
112.364296	587.806885
112.371155	12.407017
112.519592	31.508955
112.597763	24.511122
112.616684	42.157211
112.630119	22.513124
112.669067	23.994232
112.700897	26.350763
112.745964	73.607994
112.7714	23.953077
112.789909	13.473283
112.799896	18.755507
112.820114	24.933044
112.83226	20.49358
112.872444	26.793852
112.881989	51.738968
112.912758	16.458401
112.934334	16.421682
112.946342	71.645058
112.964798	14.572656
112.971573	27.122478
112.994247	15.496761
113.023529	29.081732
113.047005	1460.661133
113.096603	336.657043
113.208946	12.406714
113.297874	27.213602
113.378136	32.484478
113.406227	11.636982
113.424965	32.479729
113.56015	33.211426
113.63813	12.567225
208.07132	64.678177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228303
PEPMASS=374.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C15H23N3O8/c1-2-3-4-7-24-15(22)25-8-9-11(19)12(20)13(26-9)18-6-5-10(17-23)16-14(18)21/h5-6,9,11-13,19-20,23H,2-4,7-8H2,1H3,(H,16,17,21)
INCHIAUX=MAYQXZWRAPPQLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228303
SCANS=16820
26.554739	12.770459
37.00713	29.110321
41.038864	123.724823
42.034718	274.887024
43.017998	105.993408
43.028496	76.151367
43.055038	122.089287
55.017906	1205.407959
55.024151	68.20668
55.028851	1213.51123
56.012852	282.959503
57.033775	267.386108
57.044857	240.29718
66.020363	64.214684
67.028481	125.138397
68.03656	558.230286
69.008194	453.543549
69.020096	336.103699
69.044205	155.113831
69.992348	52.696384
71.01255	157.782761
71.016373	53.205009
82.031517	33.206345
82.039803	11698.915039
82.051315	104.377197
82.068871	12.089348
82.135818	11.603529
83.023766	328.422272
83.037209	147.114471
84.028709	90.371956
85.038986	206.649368
87.044243	118.986046
95.022545	65.320099
97.028061	1575.264038
101.035164	62.618191
110.034515	4599.348633
110.045837	92.746941
111.018379	330.485291
111.042274	8667.673828
111.057938	37.906116
112.026344	317.295502
112.039757	242.938522
115.038109	1042.667847
127.977539	30.198744
128.022858	64.289879
128.032578	69.107979
128.045242	66136.679688
128.059021	504.58783
128.154648	43.036427
128.161011	24.555044
128.374451	61.748577
128.381577	23.213238
128.423386	19.503828
128.454269	14.614584
128.519028	25.06765
128.581894	29.358887
128.699921	13.70032
128.733078	26.696421
128.832321	29.868755
129.002655	38.105408
129.042816	1031.499268
129.226791	22.751682
130.027054	12.841797
159.029037	109.612762
170.055817	72.30381
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228304
PEPMASS=444.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228304
SCANS=16821
22.998074	11.0
26.69381	11.0
39.023266	111.0
39.673496	11.0
44.049721	101.0
55.054352	1630.0
55.058971	100.0
55.370575	11.0
56.04932	86.0
57.068665	126.0
57.0746	115.0
60.044212	119.0
70.065941	172.0
72.389511	11.0
73.733315	53.0
74.060051	148.0
77.595207	11.0
79.053291	60.0
81.071304	138.0
82.066818	177.0
83.085876	2117.0
86.248024	158.0
88.500038	25.0
90.053772	94.0
98.059448	153.0
98.095222	157.0
100.112083	2418.371582
110.058403	253.0
110.064346	79.0
112.115356	112.0
116.072334	200.0
121.088745	28.0
122.058517	11.0
124.109383	97.0
131.071991	11.0
137.117081	120.0
150.127548	121.0
154.12381	92.0
157.137238	129.0
166.121826	109.0
180.175827	136.0
182.191086	1206.020874
183.189026	78.0
183.201782	117.0
183.96788	35.0
197.128021	91.0
198.185699	95.0
226.125595	11.0
227.137558	168.0
235.148407	75.0
241.227524	72.0
245.18808	67.0
246.170334	127.0
247.19899	98.0
252.197296	157.0
253.158478	65.0
263.19693	116.0
266.230103	169.0
271.165771	423.0
272.312347	11.0
273.230591	57.0
274.064606	40.0
289.177063	295.0
289.195007	94.0
291.233826	89.0
291.242554	238.0
291.252594	107.0
309.253265	77.0
327.267548	245.0
328.467896	11.0
345.263824	59.0
345.275574	2040.0
346.163269	25.0
346.698242	15.0
353.242065	318.745911
355.251648	60.0
362.263275	62.0
365.787292	11.0
370.273682	96.0
371.257324	504.913177
397.951202	11.0
415.280304	11.0
426.347168	83.0
444.346924	43.0
445.347321	166.0
486.140289	11.0
606.37439	11.0
625.316345	11.0
692.856384	11.0
697.145935	11.0
766.222351	11.0
864.3349	11.0
921.89093	11.0
1013.82251	11.0
1022.482361	12.0
1052.97998	11.0
1186.387939	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228305
PEPMASS=466.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228305
SCANS=16822
367.257385	613.638672
466.324829	1113.509766
466.360413	53.030262
467.314728	35.634075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228306
PEPMASS=326.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP8477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1
INCHI=InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22)
INCHIAUX=PLCMZPFTMOAGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228306
SCANS=16823
51.023415	113.232353
55.053524	276.655701
56.050396	597.724854
67.054771	631.965759
77.038292	902.991272
84.081238	1305.241211
92.0495	1245.755615
92.060013	116.005142
94.064896	638.420044
96.043571	801.494141
110.059189	245.809021
112.075424	1782.58606
118.064354	94.672981
120.044441	1284.799194
132.044785	101.800369
144.079315	188.284012
187.122086	166.605881
188.107452	648.206848
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228308
PEPMASS=436.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228308
SCANS=16825
44.012203	86.908531
72.983665	744.991089
74.981354	191.341034
82.028976	49.085766
85.052505	108.648163
106.062759	124.8769
116.955872	893.638367
118.063683	152.663528
119.061378	45.791859
119.072243	105.089478
121.074913	120.44458
130.064835	1654.298096
130.970642	72.175453
131.061249	175.500153
132.081253	657.490173
133.076294	281.233398
134.085358	146.201492
144.950714	39937.429688
144.964767	146.118484
145.077286	47.022728
145.916885	29.919773
145.964722	56.685902
145.970612	10.67958
146.078537	74.02272
146.083939	96.10434
146.94751	5912.869629
146.960709	94.217468
146.968674	44.950932
147.052872	62.809361
148.0755	148.761627
150.078278	89.878769
153.663162	10.718386
157.076218	82.572701
157.981644	140.876221
158.083405	198.238571
159.086472	46.554882
159.092407	77.049606
160.062622	70.083618
161.976227	230.636902
164.092468	40.201462
170.057877	74.906647
171.090988	376.580536
172.077179	69.15699
173.071915	127.306648
175.088837	47.131096
178.075943	77.972435
183.094666	68.985863
185.105911	85.169006
188.095108	144.932816
191.078812	45.752499
193.098267	299.984131
199.993423	278.664185
201.989761	23.794434
203.124634	45.25547
205.097534	1423.228638
218.103348	109.359642
219.111755	157.33934
220.118912	44.181248
231.103409	169.739365
231.112869	4539.63916
231.123932	60.091972
237.087799	828.531006
237.102768	13.330037
274.119019	462.686066
293.11438	130.93544
318.111572	367.160095
392.079224	73.766922
436.070465	591.786255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228309
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228309
SCANS=16826
38.840012	55.0
40.437893	92.0
41.039364	121.0
55.055477	82.0
56.049255	312.0
58.065163	616.0
60.322018	11.0
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70.065849	596.0
72.080574	222.0
77.038658	76.0
77.048309	11.0
78.519356	131.0
84.080826	222.0
91.05423	3325.0
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106.87796	135.0
110.096855	206.0
116.050491	275.0
118.062645	108.0
124.11113	12.0
131.59758	87.0
133.088196	142.0
134.09613	332.0
146.09642	307.0
199.377029	113.0
213.098038	138.0
213.10379	160.0
215.156921	98.0
224.14357	728.531799
224.151733	223.0
270.137024	62.0
270.160217	4981.458496
270.180145	196.0
270.377136	27.0
272.333069	49.0
277.536255	31.0
284.17453	2621.118652
284.192871	72.0
285.16806	58.0
305.198242	118.0
369.165375	83.0
411.295532	11.0
531.241882	182.0
531.269653	75.0
646.353149	11.0
760.217224	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228310
PEPMASS=397.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O7/c1-2-3-4-5-6-13(22)27-9-11-14(23)15(24)17(10-18,28-11)21-8-7-12(20-26)19-16(21)25/h7-8,11,14-15,23-24,26H,2-6,9H2,1H3,(H,19,20,25)
INCHIAUX=DOSPVMXWBRBHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228310
SCANS=16827
23.070438	11.0
38.81163	11.0
55.029137	322.0
56.024632	110.0
56.545444	11.0
58.027782	134.0
69.009018	225.0
71.011726	122.0
79.98185	11.0
82.039665	1565.0
82.044319	99.0
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83.027428	146.0
85.028595	28.0
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110.034386	383.0
111.017143	104.0
111.05024	15.0
111.40873	23.0
113.095345	128.0
127.947723	34.0
128.03479	13.0
128.04512	6673.259277
128.059677	96.0
129.042648	24.0
132.145874	12.0
155.067017	11.0
215.124664	114.0
273.547424	11.0
341.808411	11.0
446.04364	11.0
460.744507	11.0
638.915771	11.0
805.992065	11.0
831.227722	11.0
836.8703	11.0
904.331116	11.0
1039.244141	11.0
1061.98938	11.0
1095.560181	11.0
1269.99585	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228311
PEPMASS=510.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228311
SCANS=16828
70.064758	47.51524
72.080238	18.656067
77.038521	257.580719
79.054062	707.038147
84.080437	273.145416
87.025749	87.630737
89.042435	72.958649
91.054443	392.570435
101.040871	42.129597
104.052437	49.35833
107.048775	2410.900391
107.056656	14.706976
108.057747	19.356558
109.064804	29.972816
115.054649	201.360718
116.052704	1466.782715
116.061264	113.633606
118.047287	47.110973
120.08049	67.641075
125.059387	150.05249
132.080093	351.588074
133.065109	276.217896
134.973755	28.465845
135.029724	52.505352
135.04393	28001.693359
135.054153	132.609009
135.058105	194.982162
135.222015	11.802368
135.569046	10.509686
135.711365	16.462055
135.89061	21.348837
135.943726	13.611255
135.990372	50.931881
136.451187	12.738509
136.942749	19.059439
145.064209	29.602184
161.059662	61.522205
165.102966	64.80352
199.088379	61.45776
199.093277	70.26429
266.117889	28.006651
276.105255	47.671761
284.116821	26.610556
284.12793	2038.204224
284.135742	28.551123
284.14093	15.835775
285.137054	54.993816
312.12088	94.410446
313.125427	35.858696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228314
PEPMASS=512.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228314
SCANS=16831
55.053146	23.485252
56.048615	37.70459
58.066048	99.469131
70.064621	212.116013
77.037979	254.159607
79.054176	707.595825
84.080559	711.696777
87.026276	38.481457
89.04081	185.349716
91.053871	302.863342
101.041908	275.753601
104.051399	43.650787
107.048828	2265.896973
115.054626	293.128387
116.052811	1855.0271
117.05201	51.433411
117.069016	75.858101
118.049675	41.059013
120.080246	97.738625
125.058258	149.527573
132.080994	201.128296
133.064758	268.520935
134.058685	104.243347
134.999313	27.958267
135.008438	12.453225
135.025589	23.579914
135.031525	45.211159
135.044037	30795.462891
135.051926	100.891869
135.058258	224.093933
135.66597	37.027855
135.862137	15.755057
135.885117	14.41057
136.140091	16.109993
161.059586	49.13707
167.11647	53.848366
172.079376	175.009766
179.073441	92.977463
184.079926	20.44891
201.105438	481.557159
276.099609	17.99523
284.128296	2389.300781
284.136475	77.126671
284.150482	22.154785
285.122955	11.460965
312.122955	95.084076
361.157227	21.140734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228315
PEPMASS=534.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228315
SCANS=16832
156.040665	23.985359
223.087463	979.67395
223.104126	16.161184
306.110657	1824.852539
307.111816	83.952415
383.136261	20.266825
383.140869	160.168671
488.212036	40.159695
516.189392	55.004585
516.201904	37.940788
534.203735	7134.609375
534.252014	11.201976
534.2677	13.191427
535.187683	102.718712
535.239929	26.0012
536.241943	48.659851
536.279358	32.391724
537.355469	11.547978
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228316
PEPMASS=411.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-707035 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
INCHI=InChI=1S/C17H19FN4O5S/c1-21-16(25)14(23)13(15(24)19-10-11-4-6-12(18)7-5-11)20-17(21)22-8-2-3-9-28(22,26)27/h4-7,23H,2-3,8-10H2,1H3,(H,19,24)
INCHIAUX=VNIWZCGZPBJWBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228316
SCANS=16833
28.764385	11.0
39.188271	11.0
83.028862	66.0
85.011215	147.0
105.939903	11.0
109.038887	149.581039
109.044907	1256.418945
109.050041	97.0
122.22168	11.0
138.718094	11.0
161.023804	79.0
184.586182	11.0
244.499969	11.0
318.457367	11.0
386.010895	11.0
531.997559	11.0
638.122009	11.0
786.245667	11.0
810.010071	11.0
892.805969	11.0
901.70697	11.0
921.05188	11.0
931.683167	11.0
1039.973389	11.0
1068.900024	11.0
1160.199585	11.0
1298.701416	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228317
PEPMASS=442.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228317
SCANS=16834
42.034107	147.666687
43.054523	134.050583
55.054005	1407.64978
55.059841	116.81749
73.064659	5450.489746
73.071213	29.909203
73.076164	61.44302
80.049629	444.518585
83.04821	251.717178
102.635757	52.305565
106.053421	105.418015
106.065018	86.546822
107.048523	53.06385
107.060104	12932.748047
107.070297	18.576143
107.658348	11.504121
107.746971	45.007969
107.939354	60.270588
107.971245	12.848693
108.026329	18.185246
108.044586	58.662834
108.058342	227.726959
108.068008	32982.96875
108.079971	332.37619
108.090858	59.528667
108.155197	24.673691
108.609848	24.091253
108.794975	18.042915
108.863571	15.159473
109.051964	525.351074
115.054634	228.871109
119.059044	86.584892
128.062424	293.054413
128.069427	42.061718
131.073883	381.200684
134.048248	351.767273
134.094681	90.683296
144.081253	152.896545
146.084106	140.522018
147.092865	125.650627
155.072861	372.496704
156.080612	2301.871338
156.092773	25.049683
161.06897	68.251854
161.106537	230.888931
162.077042	29.138428
162.115051	239.026443
168.079941	73.335991
169.084991	240.773209
170.096451	4734.076172
170.115234	39.813015
171.095596	95.679825
171.125168	66.391563
174.014404	52.377956
174.091049	40.633129
178.110458	352.573273
185.107666	171.649216
186.093124	114.255638
189.102386	275.210358
189.111725	49.504292
190.067535	30.682821
191.118134	641.398438
206.065857	81.264519
207.112579	430.720184
207.958038	21.377218
208.109268	137.356232
208.12056	28234.271484
208.129333	48.045769
208.139542	73.903938
208.624664	15.585238
208.992416	13.756341
209.35733	17.882881
209.472107	22.62332
209.606598	12.961382
209.670212	16.850645
209.719421	18.846458
210.121307	108.546944
221.050018	59.358276
222.050522	58.438004
233.109833	49.614864
234.057602	572.90686
236.074615	250.255417
252.070068	270.902527
254.923309	19.60881
263.143402	152.532257
278.164459	329.684875
342.127106	382.838837
345.187134	64.731628
348.207825	84.811935
352.111847	53.704346
363.196533	102.840019
368.106903	68.359131
369.108032	34.731789
378.217834	96.367432
396.17868	33.303795
424.172272	45.64537
442.172424	43.371227
442.178467	280.162445
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228318
PEPMASS=464.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228318
SCANS=16835
107.060135	105.287666
193.088486	33.101597
229.095551	75.413017
258.057312	69.069885
464.156677	53.79364
464.162964	222.488022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228319
PEPMASS=377.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tecovirimat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)
INCHIAUX=CSKDFZIMJXRJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228319
SCANS=16836
43.017605	71.80439
95.030197	35.116554
95.049049	17.59063
145.025879	3854.723389
163.03595	313.824707
173.020676	12585.811523
173.031815	1283.171265
173.043304	35.715454
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228320
PEPMASS=639.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H29ClN6O6/c1-15-22(25(39)12-24(15)37-14-34-27-28(37)35-31(33)36-29(27)41)13-44-26(40)11-20-16(2)38(23-9-8-19(43-3)10-21(20)23)30(42)17-4-6-18(32)7-5-17/h4-10,14,22,24-25,39H,1,11-13H2,2-3H3,(H3,33,35,36,41)
INCHIAUX=BZQQQXQMSBYJJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228320
SCANS=16837
91.052826	136.284821
135.029572	136.915863
138.994797	573.401428
140.990356	295.882904
152.056564	962.796631
174.036072	48.554558
282.095459	51.900585
639.171631	1543.945679
639.217529	13.215797
640.148865	48.837471
640.159485	31.890631
640.206665	39.972641
641.168701	200.188416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228321
PEPMASS=617.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H29ClN6O6/c1-15-22(25(39)12-24(15)37-14-34-27-28(37)35-31(33)36-29(27)41)13-44-26(40)11-20-16(2)38(23-9-8-19(43-3)10-21(20)23)30(42)17-4-6-18(32)7-5-17/h4-10,14,22,24-25,39H,1,11-13H2,2-3H3,(H3,33,35,36,41)
INCHIAUX=BZQQQXQMSBYJJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228321
SCANS=16838
39.023674	47.207687
43.018848	44.190136
65.038734	695.789429
74.013954	41.166611
75.022156	136.596466
77.038422	208.765961
79.054291	276.229919
81.069778	1016.983765
81.083206	46.641361
91.03054	37.249485
91.044746	54.653957
91.053909	35390.316406
91.060219	50.686821
91.064972	336.246246
91.331108	39.987667
93.069901	672.001892
105.06839	61.689007
109.050598	237.631058
109.064705	1005.470703
110.034203	1230.886841
110.040291	68.057167
110.999443	914.608948
112.998062	208.753952
134.04657	71.707428
135.029968	4753.171875
135.043365	70.573685
136.030472	220.425171
138.976288	36.113316
138.983749	66.132599
138.994263	24168.351562
139.007034	402.561249
140.013794	55.240814
140.991348	8039.779785
141.003067	219.439194
152.044708	130.841934
152.056442	58064.570312
152.071259	553.912903
153.037109	131.062439
153.053497	254.639862
164.056641	112.5392
166.071426	68.537605
172.075516	62.199173
173.083313	50.363823
174.091843	1078.949463
186.091812	63.144402
188.107498	89.066551
190.08548	48.300144
200.073608	42.83419
201.076813	133.090454
204.101898	105.755569
214.085312	124.890694
218.080856	126.093643
219.08873	310.370728
232.095139	383.288635
242.104568	159.444138
250.120651	206.151138
251.131149	153.378235
252.130814	37.618107
252.137817	97.445549
254.152328	48.626091
260.115112	255.369461
264.138184	932.443176
264.147339	50.302658
268.131836	97.708504
278.123077	79.36499
278.129089	36.631168
279.128357	55.072803
282.149109	665.534668
290.036804	91.984428
290.044769	762.911804
292.041016	435.970215
292.135254	97.154602
293.136658	53.008629
296.049011	50.902557
296.125397	40.800716
300.158508	139.77562
310.062592	67.095978
310.143646	494.655212
312.078552	1274.567383
312.11145	39.019508
314.0755	384.014709
328.152466	118.386078
340.075348	78.854195
342.090332	37.727287
356.068573	212.250336
357.072784	242.209229
357.078613	39.222004
358.06076	38.10767
358.067688	135.927246
358.08075	109.900658
359.073944	58.15337
370.082306	162.051163
372.079376	68.227959
388.110809	112.281326
389.115784	70.388924
390.125244	125.806221
391.124786	36.663269
392.121246	43.923065
392.144897	36.210278
393.126526	46.427776
398.102081	43.498764
402.125488	147.152649
403.130829	53.164989
404.125275	65.69207
406.124908	84.594475
420.13739	413.966614
422.135284	44.959221
438.142487	145.316803
438.149475	94.355408
439.149597	41.20224
440.16507	41.587017
448.131439	122.895866
450.135712	39.928139
466.134338	38.113808
466.141998	94.912056
617.164429	45.850536
617.191223	2754.280518
617.22467	39.081879
619.222839	41.522717
639.177063	172.339188
640.174866	56.586399
640.182312	47.50621
641.165833	48.439743
641.172424	68.400787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228322
PEPMASS=536.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228322
SCANS=16839
91.054535	286.00116
174.038544	239.199615
400.138763	998.586548
536.187134	925.713501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228323
PEPMASS=514.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228323
SCANS=16840
24.01277	25.494101
39.022835	31.415073
65.038391	2160.877441
79.054283	451.373535
80.057213	82.77317
81.069725	1378.380615
89.036133	90.986229
91.000862	113.625801
91.013763	59.851082
91.017014	23.569656
91.029617	52.741177
91.054138	107869.070312
91.060089	92.891068
91.065674	2071.291992
91.219048	15.953827
91.273239	22.15093
91.331062	307.118652
91.337006	279.068512
91.451408	38.89053
91.511314	14.584926
91.539276	14.666685
91.588409	16.558409
91.610504	35.643246
91.626076	16.495474
91.647606	13.387604
91.805443	31.367556
91.867279	17.617613
91.913498	24.287554
91.958405	27.366085
92.028351	14.024338
92.254944	21.623224
92.36821	22.669626
92.498611	20.692585
92.928146	31.698324
107.048981	58.363266
109.050789	345.26474
109.06488	952.180298
110.034813	1535.958984
119.047668	69.633003
134.045853	124.82093
135.030167	6391.111328
135.042496	104.816467
149.061523	31.756119
152.056442	35476.625
152.070282	356.931488
152.890854	16.573267
152.975555	15.253036
153.013641	33.665607
153.040375	234.599731
153.053223	431.206146
153.480972	22.31245
164.056656	247.583481
181.100433	123.847687
227.102051	83.639343
242.103973	300.951447
378.156799	182.738052
379.159668	89.422333
514.207397	388.589905
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228324
PEPMASS=453.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228324
SCANS=16841
41.038799	59.967426
55.05431	58.374195
67.044472	18.417896
67.053795	192.67215
69.033806	40.892105
69.069679	129.507874
79.054688	49.426956
81.069954	125.696106
85.064423	59.773361
91.053802	158.979614
93.0709	83.669342
95.085403	346.009125
105.069511	108.807236
107.085342	141.779877
109.028725	98.930122
109.065071	87.121483
119.082962	101.14827
122.068108	42.028893
133.100876	43.472218
143.084198	40.053642
145.09935	50.959682
147.07811	78.358902
147.082489	55.548325
155.086212	47.994915
158.070602	97.12899
158.110596	59.434071
159.083679	48.308014
167.085663	68.888863
171.117508	45.842339
173.057571	147.661453
175.075562	65.944115
181.101135	72.079727
199.113327	129.501526
209.094238	38.210388
213.127502	49.705948
227.105957	77.926682
243.136917	94.201797
249.164383	82.177284
267.171539	118.64769
335.163422	49.878593
353.170563	595.941956
353.177002	170.95816
453.22049	27.568144
453.228027	37.58102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228325
PEPMASS=448.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M+NH3+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228325
SCANS=16842
32.511253	11.0
39.55685	39.0
41.039364	98.0
55.05368	907.0
57.069851	110.0
67.054237	78.0
69.033577	386.0
69.069046	184.0
76.239807	11.0
79.054688	208.0
81.068474	146.0
81.074135	100.0
83.049072	517.0
83.061775	13.0
91.055138	90.0
93.069931	105.0
95.048576	132.0
95.342796	65.0
105.067619	450.0
107.084824	180.0
117.066422	87.0
117.071518	115.0
119.045952	95.0
119.084877	522.0
121.10257	94.0
130.074142	82.0
131.045029	115.0
133.064636	76.0
133.09906	34.0
135.11795	50.0
137.058243	113.0
141.069839	120.0
143.078568	118.0
143.086075	118.0
144.059021	128.0
145.103363	196.0
146.071747	116.0
147.04335	112.0
149.130447	26.0
151.075836	79.0
152.184021	32.0
155.084625	84.0
157.099838	65.0
158.069855	94.0
158.465042	24.0
159.08136	181.0
161.059677	75.0
161.095566	80.0
171.083511	96.0
171.120483	83.0
173.094681	283.706848
173.129532	95.0
174.06636	175.0
176.082748	140.0
181.065216	13.0
181.11171	106.0
182.070465	94.0
183.084122	244.0
185.055923	108.0
186.100037	60.0
186.136459	116.0
187.080475	106.0
192.094635	169.0
194.10762	93.0
195.080383	151.0
197.132431	359.0
199.11322	101.0
200.117691	201.0
205.087982	125.0
207.092407	107.0
209.097504	60.0
209.127029	112.0
209.952301	54.0
211.10997	91.0
211.148773	66.0
214.44104	35.0
219.13765	158.0
220.0896	104.0
221.132355	107.0
225.082901	109.0
225.12767	60.0
225.778549	104.0
228.109085	90.0
231.098175	124.0
231.107712	81.0
232.128372	118.0
235.148407	76.0
237.166153	77.0
239.10994	160.0
240.14566	69.0
243.133972	151.0
247.117493	96.0
253.125992	106.0
253.135986	87.0
255.176651	61.0
274.722809	11.0
286.184753	51.0
295.165527	457.765961
344.04303	167.0
428.974792	11.0
526.880371	11.0
1029.122314	11.0
1262.796997	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228326
PEPMASS=576.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228326
SCANS=16843
42.033905	128.526001
58.994484	137.987991
67.054314	247.904617
70.064728	446.621155
72.080261	284.462585
75.024483	58.224468
77.038162	1407.11853
79.054115	2294.799072
79.062988	54.257545
84.080826	6064.035156
84.092728	52.148891
87.025711	364.720398
89.040703	161.875977
91.053841	3480.575684
91.064133	41.510185
98.058441	64.524109
99.027054	67.945984
101.041611	2595.962158
104.053688	300.098663
105.069916	16575.697266
105.077415	214.131027
105.084824	81.67292
106.065674	86.981064
106.529419	29.426592
107.048698	8709.039062
107.0616	231.522278
109.065796	88.75396
114.03627	102.250191
115.054085	1493.197021
116.052589	11880.478516
116.058838	152.922806
116.065369	119.425949
117.069138	978.224365
118.047363	448.147736
118.068878	313.73465
120.080986	558.438171
121.084564	55.184586
122.096153	917.885498
123.044418	247.520889
123.100243	224.187515
123.111015	30.942135
125.060051	392.18631
127.088707	205.900177
130.817047	39.208012
131.071991	58.495308
132.080856	2157.44043
133.064758	3137.845703
134.060059	1573.210083
134.096558	678.239502
134.823532	33.876926
134.87796	43.876755
134.909195	59.474346
134.943405	77.652657
135.010452	133.957321
135.019257	76.294685
135.026352	174.303909
135.044373	246398.03125
135.057541	11196.050781
135.140564	61.555973
135.203232	48.674118
135.264984	39.207184
135.371902	56.46413
135.380829	480.498291
135.387787	536.47467
135.567261	35.663162
135.593948	29.256889
135.730316	55.656788
135.738144	28.107189
135.779816	30.049175
135.868179	55.970142
136.017792	54.625217
136.023026	73.866432
136.167435	31.089876
136.187363	27.843811
136.226929	45.577602
136.24054	31.816597
136.260529	44.031502
136.795914	46.576927
137.018768	59.412567
143.047668	117.859489
152.073502	159.172577
159.058594	169.671967
159.116989	252.427551
160.120056	50.440105
161.059006	552.473572
162.064362	62.146873
179.067612	206.709778
179.073273	99.972794
179.090378	56.122345
191.118927	218.63356
192.092331	79.558556
193.106339	83.124069
220.114044	83.044327
231.147903	403.415985
236.11116	647.871277
237.112183	112.938583
248.109787	465.307587
249.113968	52.203934
265.13678	4419.464844
265.150696	199.50145
266.120605	79.680885
266.145477	128.594803
267.130554	213.443039
276.105988	410.377594
277.108917	43.323067
284.013855	48.876701
284.128021	19872.236328
284.147156	244.748383
284.283905	33.697075
285.14682	104.165604
285.155243	75.024017
304.10022	133.462784
312.123413	1279.835083
558.242798	53.976086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228327
PEPMASS=598.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228327
SCANS=16844
69.071655	34.763931
109.100891	43.59758
121.061668	31.762409
287.118683	1651.020264
288.116547	114.795143
297.098694	124.634659
306.109741	1390.242188
306.132751	10.554015
315.113129	119.661896
334.10437	16.255484
446.182953	34.314922
447.161652	17.462284
447.172668	111.581955
477.148071	77.216064
580.224854	131.019669
598.234375	6920.686523
599.214355	18.627424
599.272522	12.980631
600.228516	35.262665
600.261108	11.045023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228328
PEPMASS=614.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228328
SCANS=16845
38.963417	228.546646
123.04261	53.260273
597.755554	20.012297
614.202759	91.429726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228330
PEPMASS=605.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228330
SCANS=16847
41.040512	87.632545
44.04932	304.190643
55.018032	257.87326
57.070168	1654.120605
60.044212	84.820259
70.028427	507.304688
72.080856	260.946045
74.095642	165.760895
80.011963	41.196411
86.022469	47.535599
86.05851	34.665279
86.096344	8302.974609
86.104401	80.785202
87.056236	61.247665
87.090218	57.928024
91.053894	2767.390381
93.070595	36.693275
97.040298	125.938736
98.024162	530.597839
98.096214	59.241459
100.112091	1319.569336
103.053436	73.865265
105.070084	177.896851
110.095657	47.830772
115.053802	40.316788
115.122101	78.810753
116.107452	75.601547
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120.080841	2584.245361
124.040573	88.733566
128.041626	76.946136
128.049225	8774.000977
128.062576	361.24762
129.069382	6406.92041
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130.080475	91.596443
131.08577	724.283936
132.081345	36.145561
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134.095993	1529.123291
144.079758	68.060822
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146.06015	2029.383301
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154.087021	49.826935
155.059479	85.902206
156.044128	4066.359375
159.111252	67.65451
164.106949	850.810791
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182.064117	64.195908
185.070251	135.8983
187.092819	40.990902
191.115387	41.311455
197.071655	123.428093
198.091324	36.389782
198.333023	49.941475
199.08696	1228.217529
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202.171997	277.393127
216.134125	63.3456
218.154694	141.509491
219.185425	628.308594
220.169617	385.992218
221.176727	43.164745
224.07991	82.6259
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237.196365	4528.609863
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242.092102	6913.714355
242.113068	61.44717
243.076569	2293.607422
243.086868	97.626305
243.113098	192.975891
244.097855	955.788208
245.165283	468.564209
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252.077591	59.735966
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261.124908	125.145302
269.103882	642.377258
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271.071411	768.427734
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287.114075	1110.351685
288.091614	76.384064
288.098022	433.250031
299.176544	153.962067
301.131805	37.161285
316.203461	285.467316
317.18576	984.923828
326.150848	106.411926
333.227203	166.589294
334.21228	511.520416
343.177948	70.104401
344.142151	106.246933
344.159546	49.329777
354.121735	37.039181
356.134369	36.193684
356.14325	39.289742
360.188629	107.500107
370.153564	54.666836
371.141571	53.266468
372.132629	133.6129
374.215118	58.5466
374.225525	217.665634
386.1492	316.658966
388.165771	373.506317
398.14801	171.78653
415.177246	378.136993
416.160583	4072.672607
418.154297	62.241455
433.186951	4301.573242
471.239777	734.181519
471.263428	77.731689
488.265564	4248.095215
489.249603	6439.101562
490.278503	147.088333
505.879181	51.337017
506.162781	66.028465
506.259277	128.867889
506.276123	24659.148438
506.299347	173.571075
506.463165	43.431915
507.221893	57.856544
507.250641	58.625546
513.253296	38.173382
515.230408	212.806122
515.252991	36.254734
531.269897	725.452881
531.27533	44.100552
532.252197	200.806641
532.269958	48.758018
587.334961	449.365753
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228331
PEPMASS=550.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluphenazine enanthate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228331
SCANS=16848
39.02277	700.233093
39.026211	129.766891
41.038738	2979.0
42.03368	1124.0
42.045574	128.0
42.998035	125.0
43.054455	6302.445801
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44.049911	414.0
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54.033569	126.0
56.049618	3160.0
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58.065136	2224.196777
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240.18309	2164.494141
248.070068	1623.483032
253.189407	444.156677
253.193176	607.215393
255.206543	15899.814453
255.217636	201.0
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262.043823	219.645615
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275.093964	181.0
280.039917	8842.746094
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283.218353	210.0
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308.07016	2713.934082
354.145355	127.0
373.143524	780.445557
381.164886	180.0
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420.172241	6680.494629
421.151642	129.0
438.181824	1575.473022
510.26062	193.0
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550.24054	211.0
550.271484	27933.0
550.296692	205.0
551.23999	146.390244
551.299988	181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228332
PEPMASS=431.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228332
SCANS=16849
41.038357	185.402847
43.018127	511.216064
55.054401	2376.516602
59.049377	176.359604
67.053925	369.11438
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77.03923	217.325287
79.054306	757.714172
81.0345	201.189285
81.069153	351.127075
83.048996	1823.788696
83.06266	71.08007
91.05365	621.862915
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105.070282	711.689392
107.049431	225.0
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109.065857	172.419312
109.100746	452.612152
115.054237	81.290977
117.06852	96.058449
119.086029	371.543365
121.064545	758.9646
123.080872	321.512054
128.061447	140.218582
129.069962	380.766479
131.08493	229.17157
133.102081	225.613754
135.040863	93.616264
135.080124	382.245758
141.068848	245.382477
143.084488	286.561768
145.063705	301.936523
145.100571	269.660767
147.079361	254.095978
147.116898	75.336731
153.070755	104.092758
155.085907	550.680054
158.10672	127.001251
159.079391	153.758484
161.096725	281.332825
165.070267	259.704376
169.101257	334.293243
171.078903	174.860229
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181.100464	723.244934
183.078018	79.336731
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187.14328	77.127075
189.094177	121.617516
191.068436	61.081322
191.085358	129.257919
192.094406	423.196381
193.101898	482.315247
195.077774	332.299988
197.096619	367.702759
197.135437	118.571762
199.113464	240.440933
201.091904	90.499374
201.128845	191.814484
206.110153	113.162643
207.118011	745.779114
208.087402	128.397675
209.097519	674.364746
211.1138	564.437317
213.090942	92.546379
213.129791	101.861488
221.133957	158.836105
223.074554	85.616264
223.151764	294.391327
224.116684	140.753525
225.091415	89.302414
225.127747	451.352081
229.122543	89.964432
234.139389	239.475418
235.112411	316.321533
237.124481	135.883102
241.152847	66.476494
251.143463	877.543213
253.157974	127.580696
262.134094	274.974609
267.135498	60.80304
267.17218	227.943329
295.169373	220.876678
313.179291	538.784058
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228333
PEPMASS=396.936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW275175X [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1COC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O
INCHI=InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2
INCHIAUX=OOAVDXDURLPULP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228333
SCANS=16850
45.033371	117.0
73.028587	223.0
100.991737	77.0
158.964584	88.0
185.974487	83.0
264.89151	293.23288
266.885406	93.0
266.893097	72.0
266.908478	95.0
268.885345	92.0
289.82724	114.0
304.911804	11.0
330.919281	25.0
621.938293	11.0
941.21344	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228334
PEPMASS=587.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O
INCHI=InChI=1S/C30H30N6O7/c1-3-7-25(36-15-6-9-23(30(36)41)34-28(39)24-16-19(2)43-35-24)29(40)33-21(17-20-12-14-32-27(20)38)10-11-26(37)42-18-22-8-4-5-13-31-22/h1,4-6,8-11,13,15-16,20-21,25H,7,12,14,17-18H2,2H3,(H,32,38)(H,33,40)(H,34,39)
INCHIAUX=LAMCUUCZBQJUEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228334
SCANS=16851
110.023209	147.339249
110.058777	124.450882
131.059113	39.255764
132.042374	40.18858
160.063507	56.045189
187.050049	343.27301
187.056976	44.603882
215.045044	29.197226
228.075897	68.366173
252.070023	33.972515
252.077087	615.366516
270.08609	842.363525
270.095642	53.333076
272.138611	39.102818
298.082733	3299.674072
298.096191	72.951286
298.107025	36.43977
300.095612	39.580147
458.05426	19.320095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228335
PEPMASS=397.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O7/c1-2-3-4-5-6-13(22)27-9-11-14(23)15(24)17(10-18,28-11)21-8-7-12(20-26)19-16(21)25/h7-8,11,14-15,23-24,26H,2-6,9H2,1H3,(H,19,20,25)
INCHIAUX=DOSPVMXWBRBHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228335
SCANS=16852
42.033791	98.52774
43.054516	139.049927
55.017872	97.149887
55.02914	697.372864
56.014072	222.941498
56.023491	89.348351
67.016533	43.352539
68.038017	305.204559
69.007118	129.667999
82.040184	7536.339355
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83.023926	339.673248
83.036469	93.188362
83.047478	376.284851
83.08503	55.080849
85.028069	624.246338
85.039207	86.6744
95.023285	77.05098
96.007065	231.319351
110.034752	3426.385254
111.019608	154.269501
111.042793	4649.158203
111.051376	119.193832
112.026276	253.106033
113.095856	112.132935
128.036346	214.770142
128.045364	30986.884766
128.059158	152.017502
129.509583	14.352407
130.216187	24.428453
131.106308	69.509468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228336
PEPMASS=617.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H29ClN6O6/c1-15-22(25(39)12-24(15)37-14-34-27-28(37)35-31(33)36-29(27)41)13-44-26(40)11-20-16(2)38(23-9-8-19(43-3)10-21(20)23)30(42)17-4-6-18(32)7-5-17/h4-10,14,22,24-25,39H,1,11-13H2,2-3H3,(H3,33,35,36,41)
INCHIAUX=BZQQQXQMSBYJJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228336
SCANS=16853
43.01825	66.385674
65.038383	345.834473
75.022827	14.285174
77.038704	40.768314
79.053246	81.877037
81.069962	409.184113
91.028511	29.141312
91.054298	14600.330078
91.062141	120.014168
91.067123	97.699997
91.462456	14.505754
91.698479	15.605474
91.71949	26.730562
91.8451	10.444471
93.069893	317.354401
109.051216	95.581108
109.064171	491.803802
109.070198	74.217178
110.034348	491.119232
110.999222	407.474426
111.012276	20.340063
112.996208	66.310806
129.01152	57.53611
134.044998	27.270468
135.029572	2159.018066
135.039886	91.674568
138.947296	75.032455
138.959534	49.094536
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138.985367	74.331978
138.994431	10768.701172
139.004959	160.438721
139.008316	137.351013
139.702637	17.843452
139.992645	89.773071
140.991318	3652.376709
141.002487	138.805695
141.008453	47.50211
148.076324	31.492193
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151.98735	11.395539
151.995987	12.56921
152.044479	53.803123
152.056656	25093.927734
152.064804	22.022346
152.072006	106.287941
152.087845	57.962646
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153.03421	13.080781
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153.053619	324.583954
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166.071747	96.049683
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174.092239	464.472565
186.091309	65.730164
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200.069626	52.884491
204.101517	123.278793
218.082474	66.983353
219.08902	70.375519
232.098511	78.342247
232.106262	25.160456
242.100037	33.877243
248.105286	37.233559
250.123718	192.739899
250.140518	22.762352
260.115234	184.778641
264.139618	258.296906
268.132874	77.532806
278.125397	85.172539
282.143402	131.754028
282.151733	130.209045
290.039978	90.681755
290.045319	259.689117
292.038696	131.250275
292.133575	60.90213
296.047394	91.547081
299.067352	20.640871
300.157227	19.551596
310.064728	33.237999
310.142944	77.550705
311.140289	12.996329
311.145752	36.92976
312.064362	71.36969
312.079315	602.351746
313.07196	38.406197
314.071167	55.5061
314.07663	13.739699
315.078705	21.709763
322.103455	42.386429
340.073883	53.888084
356.067078	164.262039
370.081024	17.864307
389.113922	18.907003
390.113525	90.178307
390.126129	36.751068
391.133423	18.611839
393.144562	14.636446
416.110596	50.424404
420.135223	58.8223
420.142761	22.893263
421.13916	45.073299
438.149048	62.682449
440.151398	25.252581
448.124542	15.324896
448.132568	63.957245
466.14502	28.974831
468.136658	27.264259
617.185913	248.335205
617.190552	709.718567
617.205627	63.277805
618.180176	69.426277
619.181274	12.723321
619.191711	421.101868
619.208862	36.149052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228337
PEPMASS=353.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=56045-73-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O
INCHI=InChI=1S/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)
INCHIAUX=UNJJHOQIVSZFDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228337
SCANS=16854
45.033001	217.851028
56.049831	99.490929
68.048828	816.341919
80.048866	132.001312
98.059952	2193.186035
116.070274	882.297913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228339
PEPMASS=396.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22)
INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228339
SCANS=16856
97.028664	108.0
101.002785	110.0
101.948906	90.0
150.024536	100.0
396.101227	694.0
396.137848	90.0
397.786957	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228340
PEPMASS=374.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22)
INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228340
SCANS=16857
45.717876	146.0
55.017529	188.0
55.026848	33.0
57.033588	113.0
59.012306	123.0
82.038452	262.0
85.037926	82.0
97.028664	207.0
111.041397	264.0
115.039207	321.0
115.84523	21.0
128.045059	2854.0
128.906158	22.0
129.041718	178.0
175.009827	131.0
219.031754	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228341
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228341
SCANS=16858
21.715595	42.048386
42.033623	116.159355
43.018349	623.757446
43.022388	19.351259
44.049641	248.814362
54.034966	63.918568
55.029602	275.120117
56.012924	79.749207
56.04969	7024.09668
56.058411	64.862938
57.045338	86.696953
57.057316	50.309265
70.028816	192.103943
75.997421	39.618004
81.045959	167.383362
83.024467	190.990448
86.060089	78.464386
96.019508	66.986862
96.027206	68.916847
101.020149	31.995817
102.015251	131.598557
107.029457	61.455009
118.02076	97.65274
118.03067	63.042446
127.035423	9231.052734
127.045532	66.262863
127.051384	116.690636
134.039703	1080.419189
137.032028	672.694946
138.027374	2357.780518
145.027115	535.424255
150.027176	1178.171875
152.050369	99.418556
154.046295	9289.765625
154.05629	196.755661
154.065491	18.525795
155.043564	72.043762
155.055359	18.605745
157.026077	247.605103
164.043304	118.453018
165.037979	282.220459
167.053299	49.885769
168.037918	288.825745
170.035522	55.112522
171.040863	2439.329834
174.018066	21.16176
174.052444	29614.316406
174.064178	308.251709
174.069855	15.555199
174.076126	51.693016
174.08522	36.517776
174.948776	11.671159
175.002304	22.696161
175.071548	76.605186
175.205185	24.96772
175.324341	30.275581
176.043121	244.41748
191.055252	47.567276
192.866104	55.71431
193.036102	49.647678
193.069443	19186.210938
193.082321	74.608101
194.00708	14.552151
194.064072	124.176239
194.10849	10.89657
194.167572	17.68928
199.034576	256.800293
199.040985	28.532799
200.069565	62.839874
216.061295	35.611111
219.049271	308.157928
235.079956	12810.817383
235.095688	30.216574
235.103821	48.677284
235.119843	23.347202
254.081177	94.348282
255.080688	46.399738
391.098236	1581.89978
391.125946	83.352951
408.125244	283.147736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228342
PEPMASS=353.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24791029 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21)
INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228342
SCANS=16859
46.754852	11.0
61.97068	45.0
109.065605	119.0
115.075661	107.0
134.096558	140.0
171.045319	78.0
197.04953	88.0
213.027603	71.0
258.109222	98.0
333.108551	68.0
355.194183	66.0
452.390381	11.0
711.018372	11.0
1141.960083	11.0
1213.268433	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228343
PEPMASS=331.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24791029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21)
INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228343
SCANS=16860
39.023518	118.247032
41.038208	327.55423
43.053955	543.069153
47.029957	86.887405
55.017868	621.40979
70.029175	101.961807
111.044426	63.702152
113.034813	451.175873
167.044693	113.875366
219.101776	57.939384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228344
PEPMASS=356.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C16H25N3O6/c1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)19-8-7-11(17)18-16(19)23/h7-8,10,13-15,21-22H,2-6,9H2,1H3,(H2,17,18,23)
INCHIAUX=DKOGDTCWBDPBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228344
SCANS=16861
41.039371	35.340332
43.054447	282.584656
55.018269	105.711006
57.070251	192.237549
67.029541	35.50705
68.013382	55.886314
69.033127	109.672234
69.045013	1372.488159
71.024742	95.446213
85.100754	157.147415
94.040031	2266.325195
94.045784	107.74646
95.023972	4409.958008
95.033112	55.309517
97.029427	307.410675
111.909721	30.732365
112.019745	30.475021
112.034401	142.840302
112.042885	47.775341
112.050781	65232.226562
112.063484	655.779968
112.358269	23.81045
112.660248	10.934119
112.67749	10.015444
112.689217	12.910177
112.697891	15.996583
112.740669	14.684282
112.781532	11.702164
112.79615	31.862921
112.821503	11.28531
112.924179	24.908882
112.952263	26.951401
113.029358	24.586548
113.047302	812.473816
113.102333	32.081509
113.197289	14.933558
113.574478	11.262659
113.646851	27.201153
114.011505	12.680198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228345
PEPMASS=326.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP8477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1
INCHI=InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22)
INCHIAUX=PLCMZPFTMOAGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228345
SCANS=16862
39.023167	172.358932
41.038963	435.253632
42.034019	147.85141
45.033371	14.854304
51.022861	230.698624
55.05481	1211.808838
56.012787	131.765869
56.04958	1679.714111
65.038132	235.967072
66.034485	52.452641
67.042046	96.366386
67.054268	4418.173828
68.049591	353.52063
69.033661	299.916077
69.069847	2067.397461
70.065681	62.218925
77.038269	3786.196777
77.048912	94.021454
78.03373	361.510468
82.030602	103.196289
82.065651	256.753815
84.080635	9330.601562
84.090393	156.090836
92.049309	5843.650879
92.060028	46.493561
93.045288	28.985161
93.058235	135.518173
94.065125	3742.158447
94.077011	109.301971
95.049026	355.177032
96.044304	4670.169922
96.053551	150.097748
104.049118	75.176811
106.064026	96.759743
110.059715	1697.947876
110.072403	14.898045
112.075653	12227.740234
112.086861	57.931774
117.056839	163.660278
120.044563	5847.39209
120.053535	69.64254
120.081001	301.421204
121.041466	31.432281
128.049515	106.430107
131.072266	96.11647
131.090836	32.893852
132.045319	139.275757
132.080231	230.239685
132.08522	80.621498
134.058716	61.357754
138.053665	166.815674
143.0728	75.404831
144.08107	1109.661377
146.059052	125.333107
158.096451	57.38002
160.073547	61.049793
160.11319	122.652748
161.070129	98.32132
177.102264	269.388763
187.12265	1021.859558
188.098877	129.611481
188.107132	3782.207275
203.115753	123.062744
205.097046	849.221191
231.112488	842.938416
233.09021	176.8405
326.148193	129.50238
326.156616	41.21772
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228346
PEPMASS=444.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228346
SCANS=16863
37.007339	70.187691
39.023281	76.075539
41.038788	153.431961
42.033318	114.402252
44.049957	437.115051
53.038494	105.973251
55.054367	7489.418457
55.059036	103.745338
55.065079	39.3689
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60.044441	177.993225
61.028809	53.570225
67.042351	100.412056
68.049301	351.672241
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72.080841	90.10817
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74.059868	93.334961
80.049744	383.93338
81.033043	148.881531
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82.065506	259.665436
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84.044128	134.376999
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96.04364	466.740875
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98.096428	2742.235107
98.104027	122.225792
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112.112167	1212.416626
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126.092545	68.437599
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128.070694	704.73468
136.111221	76.185959
142.088562	111.744812
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182.3181	32.483482
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209.131668	200.648941
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210.149002	195.778976
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223.144745	140.920166
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228.157166	133.838531
235.144302	232.893692
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241.227356	378.722748
245.185501	589.083984
246.169449	1155.244385
253.156204	405.578522
253.225723	45.717766
261.232849	158.085907
263.196533	1488.932251
265.228119	426.845093
271.165314	2918.546875
271.237915	127.62072
273.232391	207.778702
279.234772	113.826622
279.243591	354.491394
289.176117	3322.335205
290.169617	76.192757
291.207794	60.831665
291.235535	32.931831
291.243805	1212.545532
291.271027	53.682423
309.253723	563.576904
327.264648	1492.75647
328.25882	82.041977
344.258026	116.527313
345.262665	94.341599
345.274872	19642.609375
345.293762	127.295784
346.304932	73.957413
346.319031	69.341309
353.24408	2188.953613
354.232117	74.953903
354.259247	38.844234
362.265686	167.028244
371.254211	3724.141113
388.27771	34.56768
426.33136	127.850342
444.343048	595.519348
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228347
PEPMASS=466.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228347
SCANS=16864
367.256775	1731.97583
368.25238	31.138277
466.325104	2216.328857
466.344452	25.857794
467.305115	15.400198
467.315125	33.4081
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228348
PEPMASS=436.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228348
SCANS=16865
56.049534	69.971336
72.984032	285.274902
116.955978	448.094482
130.065369	612.290405
131.074066	155.846283
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149.082764	121.777847
157.074509	51.155632
164.092819	48.159187
171.092743	144.02037
173.10556	30.246138
191.085312	61.491314
193.095245	64.660698
199.993927	103.038307
200.00087	48.97448
205.09761	557.004211
231.113159	1130.150757
237.088043	425.083221
274.119781	68.703697
293.112	124.849815
318.107605	148.032257
436.076324	93.329491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228349
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228349
SCANS=16866
42.033791	120.932999
44.04998	179.98143
55.053894	63.280643
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56.049679	2088.757568
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65.039238	260.187927
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91.026497	58.489155
91.054314	21718.585938
91.060829	82.445419
91.06395	169.787354
91.069611	69.597702
91.707451	19.53285
91.817551	35.051353
91.829056	10.222443
91.862175	25.335575
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92.062309	106.583618
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96.080574	269.579346
105.069542	57.254921
106.064713	440.883698
110.096657	1739.107544
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116.050056	543.882446
118.06514	401.621307
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122.097977	126.852882
124.111977	1834.231201
124.118889	83.303207
127.122887	493.907043
128.10791	46.420506
131.07402	21.318853
132.080658	406.642487
133.093323	11.973723
134.096481	785.161377
134.107407	94.67897
141.137772	156.40036
146.095993	582.003723
183.103577	67.868164
213.10202	2617.065674
213.112854	16.912947
215.153381	605.882996
224.143616	2817.239014
227.117783	1034.384399
244.146942	123.551964
270.147278	64.666214
270.160156	25031.503906
270.177856	90.74678
270.184418	59.87608
271.149872	110.093079
271.177063	109.176178
271.470581	40.158524
271.578247	26.359325
271.749054	11.613914
271.802765	14.652381
272.159729	68.793686
284.175873	6917.248535
284.187347	120.110069
284.22702	25.885984
285.93866	10.871135
334.192993	18.53536
375.217041	38.897163
375.221497	70.490807
449.148621	75.658035
531.238953	75.453735
531.244263	724.581421
532.1745	82.698479
532.230957	57.707321
533.184692	90.389656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228350
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228350
SCANS=16867
221.073151	183.276001
306.104004	109.040024
306.110901	474.533783
307.103271	17.324274
381.123474	62.391342
486.198517	38.056957
532.177368	27.791616
532.187378	2801.674805
533.175781	39.455872
533.188232	85.601692
533.223938	20.936872
534.199646	36.841312
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228351
PEPMASS=510.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228351
SCANS=16868
70.066551	20.735643
77.038666	199.280029
77.04496	15.085612
79.054604	403.803772
84.080902	79.922424
87.025887	13.150085
89.041222	31.447643
91.055061	156.014282
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104.05294	50.96183
107.048843	1098.888062
107.053268	24.36153
115.05545	52.210255
116.053123	559.364929
116.060402	29.656294
116.06678	12.734781
118.049644	38.617233
120.079819	25.174791
123.045021	37.415375
125.059082	57.615891
132.080795	116.593704
133.064575	120.581207
135.043991	11640.191406
135.056183	240.916931
136.056412	21.366867
136.330658	11.553606
165.102448	30.897671
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193.048065	16.559475
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266.116211	12.004008
284.118408	13.916317
284.128387	837.400574
312.123627	16.132734
532.19397	10.853632
533.193359	13.163911
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228352
PEPMASS=512.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228352
SCANS=16869
55.018085	12.715578
58.064713	15.563384
70.064705	24.576162
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84.080551	228.051163
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101.041985	75.70118
104.052933	13.2993
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107.049316	775.315674
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115.053612	58.998066
116.052795	506.979034
116.057922	17.759922
123.043655	40.992447
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132.081451	111.393646
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135.012939	17.092915
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135.043991	8761.192383
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135.057632	49.501442
137.044861	24.269867
161.059402	17.268618
172.07869	85.69278
201.10524	222.534103
276.108734	18.822231
284.127441	543.148254
284.147461	12.207995
285.124603	26.744499
312.121368	21.845812
536.210693	12.988696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228353
PEPMASS=534.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228353
SCANS=16870
223.088058	260.650482
225.082855	32.033642
306.111023	676.521606
382.154266	36.707382
534.203674	2745.855469
534.226562	41.426315
534.245728	16.613844
536.192017	89.873932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228354
PEPMASS=442.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228354
SCANS=16871
42.034115	135.904114
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134.047745	159.188477
134.095398	137.681213
135.054993	116.258522
135.099136	18.772797
144.081757	167.585434
146.083832	107.387955
147.089951	67.105186
154.068161	78.285423
155.072876	568.631714
156.080124	2133.427734
156.086685	88.027237
156.094452	18.76005
161.070282	152.117493
161.108612	372.480042
168.08284	114.893547
169.085464	55.704876
170.096085	4372.677246
170.108841	74.658363
171.124069	28.946774
173.076645	59.454014
178.111145	234.074112
185.10881	80.101151
186.090607	248.121094
188.10498	135.205704
189.102341	145.548416
189.109848	33.761421
190.110596	326.557037
191.119247	466.544434
206.063156	98.292343
207.112793	204.576492
208.098099	47.103714
208.105713	66.79586
208.120621	23858.910156
208.135147	62.22282
208.154892	18.746975
208.225815	15.114744
209.044769	19.478125
209.114853	10.043409
209.465714	19.869175
209.492172	30.010468
209.674835	27.74987
211.181686	16.62841
221.049698	137.912354
232.09993	55.045464
234.058884	213.003586
236.070999	214.302231
252.071091	86.054657
263.14093	81.962479
277.159393	61.131191
278.166687	382.04953
342.126312	150.114456
342.132507	24.461998
343.128876	23.102819
352.114777	75.476028
378.217255	367.866791
396.173828	62.504601
424.168854	52.835815
425.173798	25.449991
427.160217	31.802954
442.178619	381.984863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228355
PEPMASS=464.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228355
SCANS=16872
193.089111	33.176613
229.093826	92.184959
258.055359	99.019287
464.159027	100.52626
464.169434	55.204315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228356
PEPMASS=377.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tecovirimat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)
INCHIAUX=CSKDFZIMJXRJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228356
SCANS=16873
82.943649	83.0
97.380173	85.0
98.223579	42.0
123.83567	46.0
145.013458	109.0
145.02536	924.0
146.315704	41.0
161.132339	87.0
163.039917	74.0
173.021545	3513.272949
173.041519	11.0
299.011261	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228357
PEPMASS=536.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228357
SCANS=16874
65.039268	15.849428
91.054543	232.279831
174.039291	387.027374
264.08374	149.378281
400.137451	884.142883
401.134521	81.053017
401.150085	23.660217
535.346436	33.542507
536.189514	756.593506
537.206787	46.906376
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228358
PEPMASS=514.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228358
SCANS=16875
65.038696	1598.793823
79.053719	368.410034
81.070206	1052.821167
90.937515	32.292427
91.013931	29.846119
91.038879	67.040115
91.054375	75897.15625
91.065704	1122.775146
91.185799	12.778805
91.331314	123.619385
91.337204	130.555023
91.411469	16.422203
91.697411	32.475029
91.724106	37.15139
91.764557	38.814106
91.899696	69.564636
91.910568	15.6449
92.039368	22.441103
92.186844	19.766031
92.258766	11.063873
92.323692	11.356597
92.338768	12.225916
109.050491	165.288223
109.064651	767.374695
110.035042	1242.55957
135.030487	4132.654297
152.009903	79.000404
152.045441	37.861465
152.056808	25875.515625
152.071045	188.085587
153.040207	254.647888
153.054977	1171.205322
153.234924	41.248283
153.876556	13.211765
166.074844	72.621323
181.100266	88.244858
242.10202	287.329742
378.158112	166.92897
379.155121	58.113911
396.16275	31.997448
514.207825	296.042419
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228359
PEPMASS=576.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228359
SCANS=16876
58.995419	110.383682
72.080406	81.901382
77.0383	368.823181
79.054077	946.069397
84.0811	1926.210327
84.092232	65.479065
87.025803	214.014664
91.053566	834.067322
101.042252	404.123901
104.054161	39.482243
105.069878	4664.606445
106.079124	72.324883
107.049232	2732.875977
115.054352	554.364075
116.052994	3059.067383
117.068947	309.968323
118.046692	65.270729
120.081154	227.085846
122.096649	305.566162
132.080902	603.910156
133.064209	848.489319
134.059998	341.91333
134.096451	166.880936
134.857147	101.809723
135.006027	38.859383
135.043961	57018.644531
135.666687	21.707355
135.731827	13.33294
135.779404	37.75042
136.533356	35.280228
152.07373	101.176514
159.057999	49.73996
161.059448	191.478424
179.071457	77.021217
220.116592	131.028275
231.148941	81.33831
236.108826	380.638123
248.111176	173.225693
265.13623	1793.205444
266.134735	118.284218
276.101227	139.906189
284.127686	8181.11377
284.149414	114.531708
285.157715	83.126976
312.118958	134.736832
312.126251	235.591354
313.12323	114.848312
577.393555	31.31966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228360
PEPMASS=598.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228360
SCANS=16877
135.044998	131.556107
287.118713	479.559479
306.110352	330.717346
598.232849	1342.702271
598.265564	87.889755
600.248962	47.556095
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228361
PEPMASS=605.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228361
SCANS=16878
39.02298	157.048279
41.03899	158.056335
44.05014	292.910583
57.070171	1359.618896
60.044575	264.960236
68.049858	169.903275
70.028519	331.613556
72.08036	442.666748
86.096565	10181.174805
86.108208	234.438293
87.093231	131.516739
91.054596	3515.658691
91.063995	93.733665
98.023781	530.945679
100.112083	1589.292603
103.05368	95.789154
105.069641	346.918396
110.024414	73.153954
112.05056	46.501778
116.107391	99.942055
117.057693	66.337372
117.069107	846.385437
117.110901	78.221931
119.085831	187.292542
120.080635	3886.325439
120.090607	110.720955
124.087479	53.430035
128.049637	13032.270508
128.06041	229.559967
129.069916	9492.871094
129.103043	124.959305
129.116653	21.047176
129.723343	29.638708
130.065842	635.106018
130.080872	75.580574
131.086533	1169.137939
132.080948	109.382759
134.096939	2221.368408
135.093826	39.87038
136.037079	205.548523
144.080429	216.762711
144.092667	60.291855
146.060455	3753.827148
146.096298	5752.312012
146.108871	100.792595
147.080093	626.330261
147.094879	80.413269
154.086624	138.600327
155.059738	303.467346
156.044144	6219.755371
157.06076	32.888466
164.106445	1146.252319
164.11792	75.105537
165.102737	86.557381
172.076401	727.284546
172.087051	92.695999
173.071472	3737.326172
173.110474	44.786522
174.055374	3031.22998
174.067139	25.719271
174.099442	38.142754
185.069733	102.23764
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197.068893	87.313591
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199.051682	165.37442
199.086731	1885.814087
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200.082886	69.092484
202.159348	17950.447266
202.16925	76.777786
202.178116	213.705246
202.325989	21.621302
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203.274704	24.063536
210.068283	103.891533
218.154282	188.381058
219.185211	1014.445923
220.168488	800.490784
225.06604	5414.187988
237.196274	6240.30127
238.217484	64.265198
242.092636	9847.97168
242.119705	24.810972
242.131042	32.985622
243.076431	3105.541992
244.087753	108.891479
245.164749	503.193695
247.181732	598.384888
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255.079453	63.163952
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269.103455	831.985901
270.087158	5774.347168
271.072021	969.791504
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333.225403	320.202332
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344.139954	117.111221
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370.155396	111.434608
372.134735	293.108124
374.149292	203.037231
374.222839	338.567017
377.213409	23.462404
386.15213	333.795929
388.167908	452.951477
398.147278	350.169312
398.166077	32.498753
415.179626	516.38147
416.160156	5721.570312
416.235626	35.256668
417.147736	115.846741
433.187012	6744.803711
433.209106	157.00827
471.238068	896.499878
488.265198	5608.89209
489.17041	28.92931
489.250122	8507.074219
506.276245	31798.496094
506.303406	211.68811
507.326172	71.614784
507.546509	21.760342
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513.016357	34.209576
514.239441	45.06744
515.227478	383.099762
515.258301	31.137632
531.271362	1068.380859
532.264343	61.068333
587.335571	524.960083
588.32428	197.164764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228362
PEPMASS=587.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228362
SCANS=16879
31.936579	105.0
71.086441	109.0
195.248016	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228363
PEPMASS=550.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluphenazine enanthate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228363
SCANS=16880
39.023033	164.544632
42.034481	399.573517
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55.054813	114.907974
56.049316	422.28363
57.070377	609.320007
58.065063	352.388702
68.049515	191.055618
70.0653	2647.677002
73.028915	255.194351
74.059937	666.339233
82.065186	708.16272
84.081047	1242.297363
85.101265	2321.022461
86.095772	197.160706
88.07666	104.081734
93.06987	155.0103
95.069237	113.929947
95.085724	203.369492
96.081429	335.302795
97.07608	5208.863281
97.088646	51.430634
98.083885	7667.003906
98.096497	1654.090942
98.764435	38.61607
100.075577	1001.102966
110.084435	567.247192
112.099113	958.188843
113.108284	532.882141
123.092003	131.141495
124.100304	813.677856
125.107399	3819.143555
125.120674	81.988327
127.128326	162.792587
128.094513	399.110596
139.123367	137.420334
141.10112	249.105087
141.139679	229.160095
143.117493	3451.282715
153.13945	461.298065
155.155304	92.184059
157.122253	8915.768555
171.149536	723.511108
239.073929	69.487633
240.182632	364.475952
253.190613	465.829651
255.206055	6916.72998
258.040253	78.150406
260.035217	101.129814
262.048645	261.268555
280.039917	2969.834229
280.061401	86.197113
281.222168	262.217712
283.237335	12596.628906
308.071045	1048.25293
373.14035	228.134796
398.162994	270.921387
420.171722	2815.476562
438.179871	590.287903
550.270996	10609.583008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228364
PEPMASS=431.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228364
SCANS=16881
39.023685	113.0
41.038788	450.0
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50.263496	105.0
55.054337	1339.628906
65.036865	78.0
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84.10199	43.0
91.054031	319.787872
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105.069542	127.0
105.971405	73.0
107.083443	53.0
108.088577	120.0
109.026039	115.0
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109.10144	163.0
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115.05545	95.0
117.070648	93.0
120.087524	117.0
121.063652	73.0
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128.060532	64.0
131.222137	44.0
133.105362	89.0
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142.077988	82.0
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145.053177	104.0
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153.069702	142.0
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159.081436	85.0
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163.078033	87.0
165.069077	261.0
165.077759	113.0
171.080231	204.0
171.119278	95.0
179.08815	266.533142
181.063614	161.0
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183.11879	141.0
186.105164	120.0
189.05426	63.0
189.090988	29.0
191.083145	107.0
192.095505	202.0
193.100311	408.0
195.118546	89.0
196.08725	74.0
197.096771	190.0
198.115845	80.0
198.13353	16.0
199.11412	237.0
206.10907	132.0
207.115204	352.0
208.089035	143.0
209.095428	349.0
210.135376	103.0
211.108658	234.0
216.110443	84.0
221.096039	117.0
221.133408	124.0
223.115097	131.0
225.164108	70.0
227.105515	111.0
228.152893	54.0
229.117081	94.0
232.124725	68.0
235.111038	94.0
237.128632	66.0
239.106293	73.0
249.12764	90.0
249.162338	102.0
251.146591	439.0
251.157089	144.0
253.122314	86.0
254.162872	82.0
262.136841	71.0
268.187866	123.0
269.153259	150.0
278.158173	109.0
284.173187	109.0
295.169891	179.0
357.206879	108.0
378.171844	76.0
431.273132	28.0
431.29068	106.15934
433.251953	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228365
PEPMASS=587.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCC(C(=O)NC(C=CC(=O)OCc1ccccn1)CC1CCNC1=O)n1cccc(NC(=O)c2noc(C)c2)c1=O
INCHI=InChI=1S/C30H30N6O7/c1-3-7-25(36-15-6-9-23(30(36)41)34-28(39)24-16-19(2)43-35-24)29(40)33-21(17-20-12-14-32-27(20)38)10-11-26(37)42-18-22-8-4-5-13-31-22/h1,4-6,8-11,13,15-16,20-21,25H,7,12,14,17-18H2,2H3,(H,32,38)(H,33,40)(H,34,39)
INCHIAUX=LAMCUUCZBQJUEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228365
SCANS=16882
54.574718	11.449004
110.061043	25.758066
153.100479	14.522745
187.049377	288.005981
215.044525	139.61348
242.092209	21.583241
252.07605	534.77533
270.085571	402.875183
270.09137	203.579346
298.082092	2722.572266
298.098236	59.836132
300.082062	25.903423
517.258118	12.765927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228366
PEPMASS=617.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H29ClN6O6/c1-15-22(25(39)12-24(15)37-14-34-27-28(37)35-31(33)36-29(27)41)13-44-26(40)11-20-16(2)38(23-9-8-19(43-3)10-21(20)23)30(42)17-4-6-18(32)7-5-17/h4-10,14,22,24-25,39H,1,11-13H2,2-3H3,(H3,33,35,36,41)
INCHIAUX=BZQQQXQMSBYJJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228366
SCANS=16883
43.018242	66.943748
52.298183	22.85343
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63.300598	38.819054
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75.022659	40.240883
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91.008469	14.521713
91.029907	14.187757
91.054276	12588.182617
91.065536	93.752853
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92.07534	17.714899
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105.070412	62.253773
109.051735	78.227753
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110.034752	232.122772
110.999222	296.234131
112.996506	146.529221
129.008682	31.68709
130.013382	28.039646
134.047241	25.106165
135.030121	1967.769531
135.040985	22.426357
138.994415	9910.37207
139.005936	273.345703
140.193527	20.769926
140.991409	2623.375488
141.002365	78.956406
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151.640274	46.071224
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152.056702	20970.568359
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153.041	86.185326
153.054337	207.484421
153.083572	12.909596
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312.0802	422.523651
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314.074524	169.35022
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398.102386	28.755766
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617.190918	711.000549
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617.212219	26.908392
618.184753	204.550369
618.234131	13.137405
619.171143	28.866047
619.224548	14.63248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228367
PEPMASS=353.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=56045-73-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1OC(n2cc(I)c(=O)[nH]c2=O)CC1O
INCHI=InChI=1S/C9H12IN3O4/c10-4-3-13(9(16)12-8(4)15)7-1-5(14)6(2-11)17-7/h3,5-7,14H,1-2,11H2,(H,12,15,16)
INCHIAUX=UNJJHOQIVSZFDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228367
SCANS=16884
56.049984	166.380737
69.034966	108.477562
98.059341	338.957275
198.96225	90.779121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228368
PEPMASS=371.986
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIACITABINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I
INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)
INCHIAUX=GIMSJJHKKXRFGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228368
SCANS=16885
39.022564	39.385021
67.006119	144.900757
68.03717	1073.524048
69.033134	253.487213
73.028534	289.367798
84.031548	724.781982
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111.042549	7500.365723
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237.946884	17619.916016
237.955521	204.17691
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327.553375	10.466429
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228369
PEPMASS=393.968
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIACITABINE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I
INCHI=InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)
INCHIAUX=GIMSJJHKKXRFGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228369
SCANS=16886
247.689301	10.252024
259.929352	113.733002
393.957092	75.107155
393.970917	76.553955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228370
PEPMASS=374.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22)
INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228370
SCANS=16887
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128.030106	12.0
128.04509	8370.875977
128.052811	217.571823
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129.11644	40.0
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264.997589	11.0
309.768585	11.0
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465.078461	11.0
509.897491	12.0
558.706665	11.0
619.402283	11.0
864.495178	11.0
896.633423	11.0
1060.305054	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228371
PEPMASS=396.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CCC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H19N3O9/c1-24-9(18)2-3-10(19)25-6-7-11(20)12(21)13(26-7)17-5-4-8(16-23)15-14(17)22/h4-5,7,11-13,20-21,23H,2-3,6H2,1H3,(H,15,16,22)
INCHIAUX=ZWSGDJAGORTQMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228371
SCANS=16888
140.571014	10.453199
145.992722	10.453199
198.341278	10.453199
228.461288	15.921206
396.097595	403.446289
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228372
PEPMASS=408.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sitagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
INCHI=InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2
INCHIAUX=MFFMDFFZMYYVKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228372
SCANS=16889
23.387335	19.380381
29.235798	25.367165
42.0341	139.481628
43.01799	969.709717
44.049881	405.061737
45.694809	45.528564
47.065903	68.646141
55.031906	90.396751
56.049667	6812.659668
56.055344	121.802483
70.028	61.17701
81.044533	53.246876
83.023735	222.203705
96.008263	60.045212
96.0215	109.001358
107.028107	249.117691
114.699173	25.283939
118.020645	242.44986
122.020973	67.272346
124.035965	81.669357
127.000206	42.605457
127.03521	10011.818359
127.047806	146.446487
128.02916	21.071922
130.026764	13.730452
134.040146	1031.925537
134.055069	49.046101
137.032791	643.371155
138.02713	2494.005859
139.031982	12.320075
144.035202	34.569691
145.025696	535.901978
145.653976	34.476093
150.028091	1030.993042
152.051987	98.905434
154.046219	8970.103516
154.057983	100.412888
154.920319	28.604887
156.037964	53.186844
157.026733	220.662582
158.017975	82.951866
160.617737	18.077202
164.042328	180.149078
168.038818	304.059601
169.026657	27.291441
171.041885	2199.155518
173.065063	21.28912
174.003403	50.368935
174.052582	29387.332031
174.068985	153.975723
174.82106	14.741781
175.171768	32.669567
175.184128	16.7687
175.246613	25.1877
176.018005	12.542026
176.045166	109.207039
191.05864	52.839046
192.061249	99.432938
193.040833	10.16944
193.069748	18946.503906
193.083359	68.431595
194.064484	59.512814
194.187134	14.990424
194.270828	11.508442
194.589294	17.979059
199.034485	103.742882
199.05365	53.457195
219.049835	278.824951
235.037949	52.285576
235.0802	11700.699219
235.095398	174.046768
235.111359	20.138077
235.984299	22.947002
236.236908	39.323536
239.239761	21.830418
254.079544	81.115028
311.019287	11.732479
391.099457	2012.11731
392.097534	54.18589
408.134583	68.280228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228373
PEPMASS=353.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24791029 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21)
INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228373
SCANS=16890
131.645065	10.319507
518.215881	11.902368
1271.08667	12.221874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228374
PEPMASS=331.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24791029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)22-6-8-10(19)14(3,15)12(23-8)17-5-4-9(18)16-13(17)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H,16,18,21)
INCHIAUX=PBDQVDGZQVOBCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228374
SCANS=16891
29.347261	26.17186
37.010033	39.966331
39.024544	138.787094
41.038456	183.294388
43.054653	818.332764
55.017746	446.908569
70.028816	150.311935
83.049339	102.256592
89.041595	21.049288
97.010483	15.722724
111.044243	43.269638
113.034546	434.287537
219.101273	142.876511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228375
PEPMASS=356.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C16H25N3O6/c1-2-3-4-5-6-12(20)24-9-10-13(21)14(22)15(25-10)19-8-7-11(17)18-16(19)23/h7-8,10,13-15,21-22H,2-6,9H2,1H3,(H2,17,18,23)
INCHIAUX=DKOGDTCWBDPBIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228375
SCANS=16892
21.345135	28.298733
39.022823	175.877197
41.039246	264.603546
42.034157	372.158234
43.054314	564.842407
43.057976	31.054018
44.057907	36.755646
47.445004	21.086981
52.014404	18.566944
55.017605	250.493805
57.070103	279.919922
58.073803	23.191315
62.68504	16.404516
67.02813	157.60025
68.01223	129.746262
69.033424	132.618591
69.044617	2544.894531
71.023384	112.957626
85.100769	251.481186
91.117622	28.831854
94.040115	2871.671631
94.048462	31.684513
95.005417	19.339642
95.024139	7887.103516
95.081764	26.729866
95.243004	10.594621
96.020935	37.36076
96.09169	18.923729
98.592705	18.711208
111.023788	37.714077
111.759377	53.075294
111.892647	46.626652
112.010567	17.852623
112.023132	83.174339
112.037071	154.033493
112.050575	118220.742188
112.06308	2229.212158
112.190979	12.335815
112.216805	48.705708
112.222435	23.088047
112.284836	13.243782
112.348915	11.192517
112.358139	215.631561
112.365326	178.507721
112.499153	20.591755
112.635109	13.78097
112.670692	13.841089
112.68045	25.491964
112.692116	11.858628
112.70829	26.344334
112.799484	28.294983
112.840553	30.467035
112.924187	49.588379
112.98867	28.42223
113.00956	11.912811
113.047592	1110.846313
113.094017	105.871796
113.164017	42.94482
113.236305	14.774737
113.276711	33.419453
113.417755	13.815058
113.517715	25.648811
113.579987	26.172901
113.651169	20.877722
113.684662	16.180984
114.060081	67.006676
114.150238	17.950615
145.099411	16.445333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228376
PEPMASS=326.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP8477 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1
INCHI=InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22)
INCHIAUX=PLCMZPFTMOAGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228376
SCANS=16893
30.749731	27.203566
38.027584	10.735321
39.02309	236.244308
41.038982	401.594635
42.033978	68.459564
43.018024	30.41395
44.049736	80.76635
45.034149	20.08322
50.01445	19.650917
51.0228	130.367767
51.244038	24.268496
53.039188	132.366074
55.054276	930.316528
56.013073	134.068436
56.049732	1570.453247
56.113148	21.557238
57.070171	73.16935
61.475956	38.178699
65.03894	387.516174
67.054398	4738.246094
67.060837	163.235229
67.50737	12.917876
68.04937	399.142059
69.033585	337.924316
69.070183	1546.144531
69.080757	17.060551
69.467728	34.310925
69.558441	17.361303
70.026176	19.352005
77.038521	3640.469727
77.048424	18.899467
78.033791	440.370758
82.027031	28.059227
82.064659	191.908157
83.051666	17.061867
84.044334	198.770844
84.080505	7248.858398
84.085632	83.110466
84.091171	20.314108
92.049255	4734.509277
92.059296	74.471176
92.066788	12.121408
93.057076	223.888382
93.070564	27.192541
94.06501	3572.011719
95.048164	316.67981
95.054703	43.698833
95.063454	22.50948
96.044296	4441.758301
96.052307	148.945496
104.050209	116.554398
105.044792	282.96814
106.065895	101.64875
110.060043	1340.280273
112.075462	10707.482422
112.083748	125.660431
112.091415	49.915741
112.777161	14.94243
112.869568	15.454552
113.072792	76.091789
115.053711	65.099266
117.056847	39.803169
117.068649	45.825371
118.065598	29.176683
119.062866	24.770756
120.023643	11.592568
120.044495	4602.017578
120.050743	36.387791
120.058739	13.971854
120.08123	193.035278
120.877792	11.07946
120.948318	13.353695
128.049652	54.660595
130.064285	113.546776
132.044067	286.18222
132.080566	288.623688
134.09671	55.720188
138.055099	249.463043
142.064163	66.204422
144.080276	1170.723999
144.09259	42.76115
146.060226	48.180691
160.077225	190.469925
160.111511	249.812851
161.070892	89.333008
177.102203	221.278778
187.123123	559.860107
188.106995	3746.553467
188.120834	16.87738
203.118134	170.779968
205.097198	441.923584
213.100861	46.330391
231.113007	803.059326
233.090805	131.018814
326.152313	124.55703
987.883606	28.040977
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228377
PEPMASS=348.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ASP8477 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)C1CCN(C(=O)Oc2cnccc2)CC1
INCHI=InChI=1S/C18H19N3O3/c22-17(20-15-5-2-1-3-6-15)14-8-11-21(12-9-14)18(23)24-16-7-4-10-19-13-16/h1-7,10,13-14H,8-9,11-12H2,(H,20,22)
INCHIAUX=PLCMZPFTMOAGOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228377
SCANS=16894
30.642481	11.0
52.67683	11.0
56.562405	11.0
61.425312	11.0
70.049332	11.0
82.944984	92.0
95.358757	11.0
120.97187	11.0
137.408478	11.0
168.167252	11.0
213.805313	11.0
226.424255	11.0
263.200714	11.0
280.170746	11.0
289.329926	11.0
293.071411	11.0
300.63736	11.0
344.119293	11.0
370.610687	11.0
404.31311	11.0
406.172211	11.0
440.272583	11.0
466.82785	11.0
497.279907	11.0
546.640381	11.0
559.642578	11.0
560.445374	11.0
587.048767	11.0
588.632874	20.0
712.065002	11.0
760.835022	11.0
804.898621	11.0
838.046143	11.0
954.86908	11.0
978.483704	11.0
1148.432495	11.0
1189.673096	11.0
1212.162231	20.0
1262.031616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228378
PEPMASS=444.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228378
SCANS=16895
25.162966	50.076431
39.023277	149.117386
41.038712	43.660248
42.033562	47.604866
43.238697	32.590038
44.049694	224.602539
55.054306	7484.773926
55.060886	133.980347
56.049408	142.556335
57.033836	96.51564
57.07037	404.897461
60.0443	210.030411
67.057999	80.793831
68.049561	75.099419
69.033752	569.828125
69.070236	77.978088
70.06485	158.022339
72.043625	173.423935
73.027931	34.641045
73.03968	163.897064
74.023582	31.034363
74.062004	36.068382
80.049438	349.892944
81.032867	59.475471
81.069656	429.806824
82.065491	304.555023
83.085419	6619.595703
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99.0448	113.673195
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100.10627	79.234749
100.111885	8953.731445
100.124283	99.206131
102.055161	52.931725
108.077843	68.950272
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223.142288	63.872852
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265.221252	146.356293
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271.164642	2571.436279
271.239532	79.75322
279.243744	181.990036
289.175781	2740.561523
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306.197906	58.50721
306.205444	51.917328
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327.264557	2022.756714
335.232361	41.294102
344.259155	28.756128
345.249817	90.478836
345.274567	14774.380859
345.292633	211.946365
347.272156	72.271904
347.278961	32.921764
353.231506	62.675201
353.243591	1540.080078
354.259735	29.626301
362.263458	75.770142
371.253387	2748.969238
388.277588	47.193703
426.330444	77.075249
444.342468	530.859192
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228379
PEPMASS=466.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=IHVR-19029 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1
INCHI=InChI=1S/C23H45N3O5/c1-23(2,3)24-22(31)26(17-11-7-6-8-12-17)14-10-5-4-9-13-25-15-19(28)21(30)20(29)18(25)16-27/h17-21,27-30H,4-16H2,1-3H3,(H,24,31)
INCHIAUX=GFBNIASMQRMEDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228379
SCANS=16896
367.256897	1340.352173
367.280151	24.853264
367.326691	18.090975
466.30658	33.788467
466.32489	1982.029419
466.350403	25.622744
468.324829	29.820663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228380
PEPMASS=458.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228380
SCANS=16897
203.080383	45.224281
231.114761	155.532898
241.092331	32.512199
253.095932	27.405212
384.083099	12.776236
414.065521	466.179993
416.060669	46.972187
458.051636	118.628387
458.057434	507.625092
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228381
PEPMASS=436.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rivaroxaban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
INCHI=InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)
INCHIAUX=KGFYHTZWPPHNLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228381
SCANS=16898
21.135084	11.0
21.407446	11.0
22.282419	11.0
22.723482	11.0
29.683319	11.0
31.638094	20.0
32.302345	11.0
45.595753	11.0
55.682308	11.0
56.581306	11.0
63.555771	11.0
64.48571	11.0
70.428429	11.0
72.984535	111.0
76.748573	15.0
80.120087	11.0
82.802002	11.0
89.542419	11.0
89.935219	11.0
90.269165	11.0
92.46698	11.0
98.400978	11.0
109.832756	11.0
116.291733	11.0
116.834351	11.0
123.304703	11.0
130.064041	29.0
131.072647	114.0
132.64711	96.0
133.3517	11.0
143.731888	20.0
143.988083	11.0
144.949539	1271.0
146.948654	497.0
169.416046	11.0
174.515503	11.0
191.639221	11.0
203.105286	119.0
208.846329	11.0
212.979355	11.0
232.119827	87.0
243.79921	11.0
252.328186	11.0
269.939575	11.0
274.117889	62.0
298.272797	11.0
309.724365	12.0
313.828705	11.0
319.912292	11.0
320.159546	11.0
340.898682	21.0
351.830414	20.0
363.689056	11.0
372.148254	11.0
390.201843	11.0
403.391479	11.0
407.274475	11.0
417.159576	11.0
418.019714	11.0
425.891663	11.0
438.008209	11.0
469.002197	11.0
469.029419	11.0
475.089813	11.0
477.077454	20.0
490.258057	11.0
492.737213	11.0
504.337555	11.0
510.067749	11.0
582.991638	12.0
593.39801	11.0
594.975342	20.0
607.746765	20.0
608.536865	11.0
617.621155	11.0
620.606812	11.0
636.657227	11.0
645.102295	11.0
688.689636	11.0
693.528748	11.0
712.350037	20.0
724.862793	11.0
731.644226	11.0
759.20697	11.0
781.701538	11.0
791.816284	11.0
850.953552	11.0
860.933838	11.0
862.778137	11.0
864.384338	11.0
875.241882	11.0
910.494446	11.0
916.247375	11.0
923.31604	11.0
938.343018	11.0
949.170166	11.0
969.093201	11.0
990.567261	11.0
996.686462	11.0
1025.874023	11.0
1059.793701	11.0
1094.763916	11.0
1100.446045	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228382
PEPMASS=397.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O7/c1-2-3-4-5-6-13(22)27-9-11-14(23)15(24)17(10-18,28-11)21-8-7-12(20-26)19-16(21)25/h7-8,11,14-15,23-24,26H,2-6,9H2,1H3,(H,19,20,25)
INCHIAUX=DOSPVMXWBRBHRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228382
SCANS=16899
21.069794	53.389484
41.038139	76.931305
42.034222	99.12664
43.055504	109.53653
55.017204	87.688942
55.028992	387.266693
57.069771	147.270889
67.028732	42.147575
68.010185	34.07019
68.037376	214.486435
69.00766	319.408569
82.039917	6145.480957
82.763832	21.448582
83.024712	298.018036
83.036552	105.762108
84.889336	13.117435
85.028503	236.49118
85.10157	80.597229
96.006851	324.383392
110.02005	45.226814
110.034134	2112.821533
111.021301	99.072601
111.042961	3087.606445
112.027039	155.327209
113.095551	43.743889
127.999352	11.648595
128.04541	23107.861328
128.054993	115.394402
128.059738	169.648392
128.614426	27.205763
128.879196	22.132551
128.988754	16.700102
129.041885	273.63797
129.289871	14.194311
129.921875	28.753775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228383
PEPMASS=531.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163018 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228383
SCANS=16900
42.033401	156.300003
55.054211	223.36647
56.04974	1692.094727
58.065384	3219.361328
58.075909	67.123924
59.010708	11.516465
65.038429	119.413666
67.056419	203.028091
69.070168	62.702644
70.064941	2303.390869
72.080742	576.279785
76.322823	22.509901
78.042908	21.847733
79.053528	185.516434
81.070183	399.846222
82.065079	653.258789
83.504318	18.126448
84.081238	235.377243
89.947754	23.881697
91.040787	18.38348
91.054199	17484.404297
91.063034	145.445282
91.066841	102.538147
91.922577	20.096745
93.038612	16.938093
93.068825	56.572525
95.084747	264.737
96.080696	47.724037
98.095848	100.301849
106.064789	318.792694
106.073753	55.777512
106.402321	10.759494
109.871201	20.651739
110.09655	1551.57959
110.105026	66.471703
116.049004	588.304138
118.06575	379.679718
120.080292	99.395607
124.112137	1658.208252
124.326744	12.335587
127.121986	238.517441
131.073273	39.105343
132.080673	453.58728
133.088791	663.759216
141.501312	44.550423
146.096558	347.759186
161.070724	72.723167
175.121887	33.263321
182.096588	98.470222
213.10231	2139.388672
213.114227	38.680904
215.154419	243.999924
215.802399	10.54517
216.073166	16.031639
224.132919	67.867844
224.144241	3062.542725
227.119385	578.642822
235.100876	12.475457
244.142746	256.2052
256.144897	81.756294
270.160645	23803.285156
270.179993	85.408669
270.187347	13.027876
270.562592	26.105263
270.947876	13.940997
271.175507	31.4862
271.236328	40.100933
271.332886	11.38028
271.852478	25.838089
272.041199	10.295151
284.17569	7238.525391
285.192139	99.910324
375.219391	157.048935
435.133484	31.431543
481.877136	18.598431
531.242737	959.446533
532.176331	78.784859
532.186218	33.295662
532.25531	155.565674
535.069031	12.43944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228384
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228384
SCANS=16901
135.042648	66.084526
221.072357	316.194489
249.06427	47.046192
306.111694	439.980865
306.123657	36.851074
307.109924	65.706017
381.126892	20.673977
514.178589	25.505095
532.157166	27.431866
532.187927	1715.963745
532.208008	32.654873
532.225952	30.068718
534.173889	51.312622
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228386
PEPMASS=510.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=KNI-1357 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H31N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h1,6-13,20,22-23,31-32H,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=FUUBQKOFTDTTKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228386
SCANS=16903
37.909378	11.228472
55.055477	14.059669
56.05014	12.885411
68.050468	18.635895
70.065109	25.088804
77.038391	171.19545
79.054001	273.858032
84.080826	65.338142
84.087494	12.223733
87.024956	22.115322
89.040962	17.780199
91.054352	58.233959
101.043678	26.669584
104.054573	28.376898
104.168518	11.325461
105.044968	22.005756
107.048927	759.231873
107.054855	10.031197
115.054131	21.786821
116.052872	516.306946
116.056396	15.625135
116.061226	26.022488
117.070007	42.097675
118.048241	18.427982
120.080734	29.939445
123.04451	16.044062
125.058968	23.69174
132.08017	119.710236
133.065323	89.344086
134.059875	21.292007
135.043884	10190.234375
135.056427	192.063873
135.063568	15.940006
161.059952	24.757551
165.100296	51.018864
199.082687	24.598415
199.093124	11.460873
199.873596	13.60529
284.128601	775.529236
284.136261	23.845707
532.183044	26.373482
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228387
PEPMASS=550.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228387
SCANS=16904
38.963833	103.777855
67.055901	11.501384
97.098808	19.993492
192.0569	19.209749
471.191315	58.571453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228388
PEPMASS=534.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228388
SCANS=16905
135.042282	17.152617
223.083801	157.7491
223.089172	193.748398
306.097504	36.303905
306.110748	616.580139
383.134186	29.978962
533.183777	13.624022
534.203247	2233.928467
534.223145	68.547066
534.231323	10.376325
534.255554	21.985468
536.178345	18.137102
536.201721	42.782291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228389
PEPMASS=512.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=478410-84-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)
INCHIAUX=LXRNKYYBEZMYNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228389
SCANS=16906
32.766949	17.970171
55.057796	49.934639
58.065311	24.782946
70.064407	77.92025
71.074799	10.213672
72.080887	32.036247
77.037781	125.207642
79.053696	140.78537
79.057838	56.189713
84.080872	319.450592
89.041359	27.225296
91.054871	101.825974
101.041092	89.958931
103.037415	10.237472
104.050446	10.491707
107.04911	964.269836
107.056335	16.783783
109.065422	23.076042
115.053627	133.475815
116.05275	685.177368
117.068382	43.30415
118.047653	17.866598
118.070717	45.840424
120.079971	34.838078
123.044174	17.64883
125.059235	72.395248
132.081451	104.068787
133.06424	77.013763
135.03125	15.100879
135.036331	37.202572
135.04393	11115.243164
135.055908	263.892181
135.68515	10.277864
136.094711	10.251138
136.176041	13.737958
140.067627	24.782404
161.058273	20.621653
167.116547	24.02894
172.077957	38.12608
184.080002	13.559957
201.105499	217.919235
203.102081	12.090823
284.127625	901.172302
284.138916	22.373884
285.125641	17.022202
286.127655	25.391481
312.123962	31.364397
534.199219	44.372082
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228390
PEPMASS=442.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228390
SCANS=16907
39.312576	37.84042
42.033592	95.308792
43.054249	45.667229
52.910679	13.372145
53.039333	48.272682
55.054295	1160.883301
55.060074	34.35321
73.064941	4038.48999
73.07402	56.979683
74.075813	37.355007
78.034027	57.713005
79.215034	20.265326
80.049767	495.784637
81.056885	147.215103
83.049332	156.280319
94.067482	27.653233
102.860535	19.350145
106.995399	16.509552
107.060226	9810.076172
107.072075	77.962021
107.086517	19.516277
108.00071	27.396221
108.024841	16.157402
108.059998	178.089203
108.068077	24644.84375
108.081985	135.439316
108.21154	29.341766
108.267509	11.67713
108.282799	11.032146
108.370003	44.823051
108.375977	18.168774
108.429359	27.74762
108.559181	19.579918
108.625832	13.713046
108.682587	15.976444
108.74453	20.971245
109.041176	15.452312
109.051483	350.564575
109.075829	25.024706
109.426933	13.022572
109.821358	10.585875
110.318069	24.58131
115.054794	323.378143
117.059151	53.310383
121.078285	57.438389
128.061127	72.091393
129.069214	349.061707
130.065826	49.949162
131.073166	114.150719
133.082886	15.918501
134.047134	205.666077
134.052704	32.806744
134.095001	80.836281
143.071716	57.377373
143.08551	100.474159
144.080719	153.546082
149.112701	34.43536
154.064667	334.711731
156.080185	2077.487061
156.087845	25.671347
156.095154	36.943974
157.079559	131.705383
161.071991	197.398499
161.106445	295.224457
161.112579	49.771683
169.088104	137.789719
170.095871	2772.517822
170.114197	60.693966
171.10405	3353.733643
171.113983	45.213909
171.123016	57.139824
171.902786	10.025541
172.587128	20.581846
178.110962	179.923782
179.842194	12.717661
185.108734	100.47419
186.091187	196.974854
189.101395	139.963516
189.108124	41.507305
190.069992	19.372173
190.110855	445.424042
207.113708	116.586571
207.998306	19.716316
208.029449	23.994398
208.057205	13.73638
208.109756	47.17128
208.120514	19405.664062
208.13623	44.675159
208.267487	10.340651
208.979446	15.604587
209.840408	11.010466
210.120148	55.871761
221.053604	190.398087
233.106735	57.074924
234.05899	430.071625
236.073929	224.787552
252.06517	75.149345
253.073425	44.418034
263.1409	177.128067
278.166168	354.797302
333.157043	44.965611
337.089294	47.327385
342.128265	149.744278
352.118896	65.878525
368.102692	66.876152
368.112885	14.267905
378.215118	83.766785
396.174133	117.34095
397.174438	28.167015
424.166016	28.025759
427.156403	61.269794
428.160217	39.48489
442.18103	244.305191
442.213257	11.175691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228391
PEPMASS=464.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tomeglovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12
INCHI=InChI=1S/C23H27N3O4S/c1-23(2,15-27)22(28)24-16-11-13-17(14-12-16)25-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)26(3)4/h5-14,25,27H,15H2,1-4H3,(H,24,28)
INCHIAUX=OSQAKHSYTKBSPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228391
SCANS=16908
107.060516	27.292923
134.062714	12.651149
193.084595	13.737775
230.100922	27.935932
258.056091	56.932129
278.062347	10.926512
464.15921	118.684532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228392
PEPMASS=377.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tecovirimat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)
INCHIAUX=CSKDFZIMJXRJGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228392
SCANS=16909
62.804768	16.070726
145.025345	495.151276
173.020615	1336.787842
358.686371	10.607073
547.022339	10.392927
962.80603	10.607073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228393
PEPMASS=514.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228393
SCANS=16910
27.766947	26.434875
38.715393	29.50791
39.023998	90.930298
41.038815	70.507156
53.038803	71.688217
53.042751	37.135303
65.038513	1287.573975
67.054558	31.10417
79.054092	254.101868
79.059235	38.076271
81.069855	862.36084
90.840088	43.803303
90.911972	88.230614
90.941963	46.692863
90.994362	74.574089
91.008743	39.804306
91.017677	41.743397
91.026138	48.07523
91.033295	53.127991
91.040993	49.664188
91.054253	68994.234375
91.065178	818.114563
91.141785	18.772224
91.331627	128.855652
91.337723	69.024368
91.475464	12.141715
91.49379	15.146547
91.51075	17.205793
91.548012	18.354626
91.603409	10.934402
91.619926	42.361168
91.63974	34.519005
91.695961	10.9353
91.706825	12.194309
91.731438	16.11618
91.760231	13.375529
91.887947	22.104597
91.998703	13.324001
92.072052	36.945923
92.137314	27.183725
109.052002	318.688446
109.064575	1005.644226
110.034752	1169.915649
110.042061	64.291954
110.054115	20.545918
129.071426	26.63386
134.040192	38.416393
134.046143	67.629272
134.798187	14.008374
135.0298	4386.014648
135.049728	64.578117
151.968613	41.409786
152.03801	12.514783
152.05658	22461.34375
152.071411	311.819855
152.414291	11.346282
152.682068	28.021557
152.923553	18.478102
153.011307	16.489693
153.040756	141.737198
153.052155	34.713871
153.074142	85.626015
153.184189	11.562097
153.361206	14.780235
164.056778	161.841919
181.099289	145.285309
191.084732	85.729401
225.079147	62.420937
242.103577	409.54361
260.116455	41.120605
378.168976	83.721428
396.164398	77.945236
514.209351	229.850708
515.213684	82.616562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228394
PEPMASS=536.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H27N5O5/c1-17-20(15-37-23(34)12-18-8-4-2-5-9-18)22(38-24(35)13-19-10-6-3-7-11-19)14-21(17)33-16-30-25-26(33)31-28(29)32-27(25)36/h2-11,16,20-22H,1,12-15H2,(H3,29,31,32,36)
INCHIAUX=ZPRIVAUSCFSMBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228394
SCANS=16911
91.054001	265.050262
174.038223	550.251709
264.087311	143.957047
358.118469	39.77058
400.137329	712.338562
401.363434	10.309753
402.35614	18.342209
536.18689	513.408691
536.193909	169.044876
537.195312	229.413696
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228395
PEPMASS=598.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228395
SCANS=16912
135.043762	53.243576
287.118958	354.915283
306.10083	51.21043
306.109528	530.310486
447.170624	81.934784
478.150208	63.491158
580.222778	39.140926
598.234619	1937.051636
599.319946	22.950047
599.72168	40.327877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228396
PEPMASS=576.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD159637 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2c(C)c(O)ccc2)CSC1(C)C
INCHI=InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)
INCHIAUX=CUFQBQOBLVLKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228396
SCANS=16913
70.064194	64.650436
72.080757	209.813965
77.037788	271.316589
79.05394	830.033264
84.080833	1627.999268
89.042999	102.294876
91.054665	728.628113
101.041718	658.925537
104.053215	76.624504
105.069733	5394.937012
107.049194	2477.50708
114.039955	55.803059
115.054008	351.77356
116.052895	3453.549072
117.069672	424.418701
119.085999	22.180597
120.08242	170.774399
122.096092	340.02121
123.042236	87.917809
125.059471	92.593193
126.434921	13.438614
132.080246	783.408386
133.064087	1021.350525
134.095062	122.624397
134.907623	44.590115
135.016113	25.822292
135.035187	52.199944
135.043976	61905.566406
135.057785	940.31958
135.213882	48.857662
135.289139	32.250313
135.388336	30.112883
135.984909	23.847984
136.121048	34.623913
136.158356	24.99172
136.503113	17.622923
136.947479	15.417429
152.071533	112.665482
159.117203	80.218361
161.060165	188.258926
191.115051	91.562927
231.147888	187.545563
236.110931	467.544342
239.578156	78.074776
254.117661	46.095058
265.136566	1872.298096
276.10376	218.037003
284.128357	7439.748535
284.14917	112.555244
284.163055	38.011795
312.121826	558.827698
577.392456	208.971558
598.243042	98.116348
804.684753	13.265412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228397
PEPMASS=605.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228397
SCANS=16914
39.024128	89.226685
44.049786	343.745422
45.118378	36.398617
57.070068	1864.245483
60.044197	79.920387
62.023384	62.573006
70.028931	434.952057
72.080597	229.105148
77.038223	87.845901
86.096565	11695.319336
86.103516	69.451599
86.109612	53.255856
91.054245	3791.804932
97.040176	125.542732
98.023827	568.937683
100.072807	39.298615
100.112038	1885.800049
100.11956	69.328323
103.053871	76.869621
104.050133	121.128601
105.070145	122.329178
106.072731	91.342331
110.09742	61.96307
111.055313	84.091614
115.054466	111.820137
115.121758	168.253906
117.070107	609.116089
117.1036	128.742813
117.109711	120.570679
119.08667	156.289078
120.080788	3062.620117
121.07547	35.536999
128.049454	9926.144531
128.06218	221.175415
129.033127	57.516041
129.069565	9480.870117
129.084366	146.147827
131.086319	884.890198
134.096695	2006.541992
136.037598	105.515984
145.08847	132.153915
146.059723	3316.913818
146.096542	5596.036621
147.046936	52.699936
147.081268	675.049194
147.108398	67.756027
155.060379	86.827858
155.087891	86.550308
156.04451	4989.252441
164.106842	958.613342
165.09903	45.141338
172.075729	532.55072
173.071381	4120.892578
174.054733	3590.667236
174.093262	166.00618
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202.1185	58.445457
202.143616	126.903641
202.159149	18294.935547
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214.084534	99.199554
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225.065689	4651.160645
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242.092606	9279.032227
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244.097412	1627.55835
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247.182281	389.559937
252.08139	91.85656
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326.144165	101.14547
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370.159393	46.91338
372.134583	349.727661
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386.148773	613.493042
388.165985	365.097443
398.147125	317.286133
404.164062	149.708496
415.178741	721.594604
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416.161102	4906.812012
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433.188507	5966.803223
433.212463	62.972355
470.253632	244.044876
471.240082	1010.336975
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488.2659	4965.362305
488.294891	117.745735
489.250549	8186.021973
489.277557	194.711365
506.257294	395.399078
506.276825	29014.390625
506.301392	302.54071
506.570251	46.463959
507.908752	56.484295
508.920288	33.399788
514.249512	149.856628
515.230286	470.302216
531.262695	102.608673
531.275269	684.702881
532.248108	32.757221
587.336548	476.857391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228398
PEPMASS=587.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Telinavir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1nc2ccccc2cc1)C(=O)NC(C)(C)C
INCHI=InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)
INCHIAUX=ZILOOGIOHVCEKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228398
SCANS=16915
29.519253	11.0
35.82106	12.0
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930.795166	11.0
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1007.14624	11.0
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1080.42688	11.0
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1224.024292	11.0
1230.076172	11.0
1284.583496	11.0
1288.369141	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228399
PEPMASS=550.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=fluphenazine enanthate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
INCHIAUX=LRWSFOSWNAQHHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228399
SCANS=16916
39.022663	95.209518
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43.054245	949.749634
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70.065331	2003.248535
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82.06488	1121.225342
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84.080688	1526.790283
85.101082	1786.586548
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142.08902	84.692184
142.11203	179.01239
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151.12439	102.185036
153.140167	255.995819
157.122345	9409.136719
157.13855	53.882347
157.723251	11.002449
158.175308	48.164818
158.439362	19.49896
171.148727	352.115936
186.151062	99.472496
240.183624	653.760559
240.191742	130.473129
248.068497	388.930573
253.19281	499.181458
255.206436	6456.179199
255.223206	44.367878
262.049316	125.435341
275.095215	101.75518
280.039612	2951.07959
281.171967	46.364258
281.222412	331.43576
282.033386	85.588287
283.070007	24.77536
283.238281	12043.96875
283.258087	67.412544
308.070221	1040.703979
309.080658	48.659981
351.110901	13.915587
373.144958	132.017395
420.171265	2426.582764
438.18103	433.698517
490.24939	54.150455
530.258972	94.042885
550.025696	52.15036
550.113586	27.155563
550.270935	8851.914062
550.293701	208.037186
552.676758	23.290602
557.015076	19.895901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228400
PEPMASS=431.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228400
SCANS=16917
26.909664	10.21761
55.054745	836.08667
128.064865	27.408817
167.086227	159.425156
193.101624	275.494629
201.127441	62.611324
230.124207	70.244011
239.140701	117.969788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228401
PEPMASS=413.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ingenol mebutate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
INCHI=InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3
INCHIAUX=VDJHFHXMUKFKET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228401
SCANS=16918
55.054569	467.148773
67.056496	117.247391
69.070023	207.279083
83.048912	429.672058
91.05471	191.300339
109.101631	128.656097
147.080368	92.365852
159.081253	87.355057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228402
PEPMASS=397.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27)
INCHIAUX=NSJDMSBFUJXXCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228402
SCANS=16919
70.065063	505.865845
88.07518	474.925659
100.078087	84.512764
112.075447	76.906006
114.091347	1369.972168
149.084335	96.104225
151.062057	190.993744
164.05777	82.648949
176.056	90.730507
178.071884	1729.338013
204.09024	171.841995
265.140503	11286.225586
265.161255	136.52066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228403
PEPMASS=578.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)
INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228403
SCANS=16920
41.038773	120.864082
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275.049377	30.126579
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315.072357	32.361759
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345.090057	32.479622
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380.054047	91.430008
380.064514	40.149197
381.071686	36.536488
385.088715	2307.519531
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399.081512	194.504761
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411.102081	35.630695
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437.11908	93.568687
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463.134766	265.652283
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483.16214	70.218071
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499.141144	68.567528
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501.149933	203.90506
560.119934	34.351124
562.115295	43.038258
578.129822	2827.11792
581.114746	96.069122
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228404
PEPMASS=320.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228404
SCANS=16921
39.023277	532.481689
39.025249	75.538521
41.038841	1392.125488
41.045921	48.126213
46.064953	61.482822
56.050491	172.498093
58.0653	1473.480835
67.054886	76.115433
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74.096153	1340.880493
84.081207	317.751373
86.096291	10253.297852
86.103477	99.137589
98.095802	1583.752686
100.112495	238.073181
112.112717	401.597046
114.126945	196.445526
117.057274	91.539604
129.053436	118.287933
140.14238	30.877283
142.159119	8650.089844
142.176346	18.518263
143.071976	43.899117
144.067139	599.08429
155.061066	294.700287
156.060593	58.161442
156.068283	737.917908
163.016205	257.384705
164.025986	929.137024
178.028824	358.436035
179.036972	4748.572754
179.056137	43.148663
181.033707	513.708496
191.036469	2214.365234
193.033066	244.484802
203.038284	266.053131
205.051849	596.410583
247.09938	17113.03125
247.119995	46.967587
249.110931	74.583633
249.207275	14.100273
250.328903	40.033203
320.187561	598.136841
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228405
PEPMASS=411.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2
INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)
INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228405
SCANS=16922
223.091476	67.392845
279.095459	928.781616
279.108276	63.648647
411.140717	44.940693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228406
PEPMASS=389.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2
INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)
INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228406
SCANS=16923
43.018646	110.794243
55.017975	305.322357
57.033573	636.924866
65.038795	728.277893
69.032784	209.091949
71.012253	159.015335
73.02803	460.39798
85.026863	116.617889
86.035194	81.113106
90.994087	58.278416
91.016426	114.920761
91.034546	42.134586
91.054131	78112.882812
91.065659	1461.090942
91.166435	19.393745
91.33107	194.940491
91.337074	178.128845
91.39679	27.385361
91.690224	14.595737
91.774826	21.075909
91.811707	25.785044
91.841774	34.464424
91.903496	22.522884
91.962006	20.843891
92.026268	23.719336
96.042343	841.444641
98.059456	73.025681
121.038185	147.142838
123.055695	43.794476
124.037743	3375.979736
124.058609	36.518944
136.061768	147.989151
142.050125	161.168015
145.075943	122.508423
149.033081	815.925537
162.040665	239.565689
165.050629	225.388
166.029663	23.750004
166.059692	14456.69043
179.068497	491.125031
187.100113	253.704514
189.111771	323.398529
212.090652	81.585167
215.092026	466.826904
215.111343	69.251999
240.088409	670.592834
256.110382	73.819618
256.937805	25.76585
257.114746	76338.40625
257.134064	1293.634888
257.228088	23.729496
257.578857	77.780357
257.588531	118.722878
258.012085	18.401814
258.355286	29.042028
258.446808	39.518578
258.552246	36.617931
259.1922	33.377846
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228407
PEPMASS=348.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480294 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3
INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228407
SCANS=16924
41.039112	83.359131
43.017071	157.32785
45.033203	71.544731
55.017399	430.02948
57.033882	443.82663
58.037045	35.331825
59.049011	58.236916
65.038475	2471.313721
69.032593	183.9095
71.012589	240.043152
73.029221	151.522736
83.060158	443.855957
85.026894	213.891357
90.734245	61.15469
90.793579	18.464752
90.845215	62.004158
90.962433	94.357689
90.980568	111.666809
90.985504	74.873932
91.007195	78.169815
91.025993	30.032612
91.032707	297.616089
91.054443	253509.015625
91.065491	13063.535156
91.136314	73.470863
91.148277	46.184166
91.193077	10.605583
91.199074	20.962755
91.28186	22.658274
91.324783	125.012604
91.330986	816.996948
91.337021	805.223877
91.493294	25.359358
91.53717	22.706799
91.547798	25.905569
91.584389	27.91815
91.593292	12.000249
91.600166	25.693352
91.613861	56.34515
91.623627	18.392637
91.655411	18.55414
91.706932	23.82044
91.716209	12.095944
91.730873	27.94235
91.770966	20.555162
91.777863	22.592468
91.788361	15.265064
91.797012	12.413485
91.822502	66.69117
91.856529	36.724621
91.866508	16.057211
91.879791	26.230677
91.901138	24.551214
91.90921	26.31212
91.914795	37.234985
91.963852	34.83168
91.993721	46.717598
92.004379	19.333042
92.010468	104.434052
92.020538	32.417439
92.062981	36.765251
92.135475	27.367887
92.217064	46.454372
92.296043	22.621881
92.315422	12.651793
92.33725	12.143321
93.060471	75.61969
93.096382	39.241062
93.223717	14.073326
93.504059	13.030722
93.707825	26.511192
95.024109	210.018646
96.422806	73.221535
97.030251	107.610008
109.039246	373.825623
124.050354	1669.354492
138.065308	406.755096
216.080017	31.274464
216.093109	176.9673
216.113754	94481.953125
216.131027	2157.578857
216.240356	10.748094
216.541046	117.968903
216.549515	150.580566
216.747086	20.417191
216.820038	13.174466
217.026596	25.694052
217.105377	111.000656
217.538055	36.794155
217.580246	18.284811
217.877991	21.730001
217.988235	29.582802
218.03157	15.277544
218.108917	100.117065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228408
PEPMASS=370.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480294 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3
INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228408
SCANS=16925
22.473881	11.0
67.762184	11.0
79.768494	11.0
107.068024	11.0
109.296204	11.0
119.624153	11.0
141.730972	11.0
172.392441	11.0
207.671326	11.0
222.325043	11.0
278.117523	11.0
285.595306	11.0
481.386993	11.0
484.244446	11.0
549.424988	11.0
574.984863	11.0
666.342468	11.0
876.363647	12.0
897.392395	20.0
941.604553	11.0
1011.543823	11.0
1030.110596	11.0
1061.478149	11.0
1076.307495	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228409
PEPMASS=313.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228409
SCANS=16926
41.038708	517.594788
43.017605	639.544434
43.022869	112.134224
43.029068	394.128632
43.053875	146.421143
44.049267	214.555374
55.054264	3111.368408
57.069839	222.671997
58.065475	2999.748291
59.050415	83.958046
60.044277	4205.870117
60.05547	2857.465576
65.037933	414.20575
67.054077	2052.314209
68.049507	161.246628
69.070015	1120.95459
70.065353	131.744125
72.044174	199.728531
72.079819	294.989105
73.028946	74.733223
77.038422	890.191467
79.054344	4064.547852
80.050674	190.107391
81.069603	1503.787598
82.065193	602.723999
83.049477	645.282654
83.085037	2620.111572
91.053818	1448.489868
93.033005	555.603455
93.069901	3905.621582
95.085327	635.893005
96.043579	200.359039
96.080276	1477.543091
97.064156	338.677002
100.112045	20474.550781
100.122612	111.432053
105.070175	356.616516
107.047058	383.663544
107.085083	3357.616943
109.064064	85.98909
109.100426	198.653534
110.05941	72.332222
111.044197	639.887695
111.079674	436.848969
119.08709	134.602341
121.064148	278.613251
121.100822	812.007568
122.098228	179.711411
123.118088	203.778519
124.075249	720.927429
125.057266	320.961029
125.094948	158.742462
138.088776	228.181198
138.129623	98.388428
139.076477	530.479004
142.086685	234.072128
142.122513	6339.611328
149.132446	4263.664062
150.127533	113.332222
152.106339	173.20134
153.090149	174.747467
159.117859	216.103348
165.114059	80.043625
166.159027	918.234131
177.12767	791.74054
194.153976	2307.655762
195.1371	423.090271
208.170746	1007.802673
208.182053	264.362396
212.164841	4217.160156
212.175385	103.58007
236.163681	345.333893
254.175079	5797.498047
254.184998	857.037537
255.191757	185.137573
295.214508	196.480698
313.222626	3001.995605
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228410
PEPMASS=366.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HTL9936 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1CCCC(N2CCC(C(=O)NC3(C)CCC3)CC2)CC1
INCHI=InChI=1S/C20H35N3O3/c1-3-26-19(25)23-12-4-6-17(9-15-23)22-13-7-16(8-14-22)18(24)21-20(2)10-5-11-20/h16-17H,3-15H2,1-2H3,(H,21,24)
INCHIAUX=AQEAWDQQWHVFAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228410
SCANS=16927
21.249104	31.0
28.143614	92.0
29.996199	31.0
41.03838	69.0
41.636177	43.0
42.034367	648.803101
44.049713	3021.707031
44.057037	118.0
44.136303	25.0
44.345234	45.0
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55.054226	790.0
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69.069908	803.0
70.064636	697.0
71.032921	89.0
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72.080246	2529.0
72.0905	131.0
72.138519	14.0
73.271477	73.0
74.022568	614.0
79.057495	104.0
81.06852	253.96936
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88.039284	3887.149414
88.045242	146.850586
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98.096176	6753.97998
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98.688797	59.0
98.737167	11.0
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99.093315	86.0
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112.076424	568.0
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114.359909	22.0
115.988144	120.0
116.070099	5402.0
124.076393	539.342285
126.127373	673.0
133.487106	52.0
142.085876	3896.973389
142.399292	55.0
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170.117035	9858.515625
170.287247	40.0
170.750763	46.0
170.984802	11.0
171.056992	49.0
171.079285	11.0
171.145035	33.0
171.836105	20.0
171.961716	21.0
173.075699	48.0
197.16098	119.0
208.178619	116.0
240.800842	11.0
252.169907	109.0
281.185211	508.0
298.157623	66.0
366.273651	3162.188477
366.31015	82.0
367.920105	29.0
390.672028	51.0
440.132416	11.0
483.829803	11.0
714.13446	11.0
748.432678	11.0
936.099182	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228411
PEPMASS=385.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228411
SCANS=16928
39.024269	113.699142
43.017853	4543.853027
44.979206	86.0
53.03828	79.021461
61.028141	349.667389
69.033249	5201.324707
83.047447	219.22876
85.028328	52260.257812
85.039665	677.76825
97.02816	8679.705078
97.050102	3892.958984
99.00103	6428.360352
114.013069	198.721893
115.038681	3178.732666
127.038582	2229.493164
141.022812	28556.783203
141.981216	25.32618
143.017258	649.868286
157.049149	809.976868
169.017746	66322.976562
169.033539	511.880707
169.815704	25.139057
171.013702	949.257019
217.070267	1719.702271
279.082245	12.675106
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228412
PEPMASS=604.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228412
SCANS=16929
154.083786	56.489407
200.043808	29.335363
295.131866	1437.226807
295.149536	32.502747
296.128021	44.446907
310.082489	24.16486
317.116364	39.868332
440.119263	15.349854
440.124084	21.571205
562.158386	29.542757
604.204468	153.055145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228413
PEPMASS=582.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228413
SCANS=16930
34.511242	97.438019
41.03838	64.492561
42.032688	98.027519
43.017872	172.697037
44.049847	925.330994
47.029533	390.253723
55.018051	1251.393188
55.054672	741.046021
57.033737	301.000641
63.026825	54.809177
65.039207	225.055435
70.065063	90.944435
71.012543	425.447601
73.028114	235.736053
75.023941	274.166412
75.060089	53.099648
77.038307	249.782074
80.048958	459.664185
83.049217	1001.615967
85.044395	876.603271
87.023804	183.359116
91.054176	147.277847
95.049187	345.859955
98.05938	240.556824
102.070869	113.995041
103.055641	539.065125
106.004715	251.061707
110.061058	67.105339
111.043663	1473.841919
113.039291	895.23761
118.066963	60.472382
120.080162	459.182343
121.065086	873.321167
124.016052	222.020126
128.086731	183.107086
131.049561	1354.209961
131.061554	121.035675
135.05394	308.351868
135.066833	63.648411
136.077148	173.982498
141.069565	95.636162
146.062866	140.71405
148.061707	405.216064
156.081772	346.687775
159.065979	99.76709
164.080109	2108.467529
165.010223	539.591248
165.088226	5725.240723
175.014572	650.270935
177.085114	70.996735
182.03627	272.233459
183.020294	694.590759
190.095612	58.554832
191.105042	395.829681
200.047195	22661.195312
200.063904	135.133118
200.898148	25.719568
203.10347	402.469421
206.080246	125.503403
219.098465	1196.760254
219.110245	67.954414
223.110229	2946.09668
223.12413	139.352539
226.065231	90.961746
228.041031	487.214661
231.100021	26.459028
235.110794	261.789368
238.064682	136.499847
239.111252	25.226255
242.056747	140.77243
246.053833	1639.20459
249.03302	91.226242
254.058914	879.725159
257.115112	219.660233
259.045227	36.834183
259.055115	435.050568
267.042328	54.076874
272.069641	472.973602
275.120026	104.010139
275.126343	547.165527
277.11264	45.404156
284.084198	144.658981
287.048492	847.29425
288.098419	72.222603
292.072754	97.712547
295.046997	31.483786
295.131683	44700.738281
295.153168	219.385269
295.630005	25.872953
295.640808	30.632719
296.231659	26.998178
296.283905	19.436821
296.45694	20.373234
296.516449	19.902613
296.600922	32.624065
297.127319	147.480652
297.1492	47.809063
297.523376	16.899729
300.063934	220.412659
305.059052	360.748932
313.141785	64.766296
318.074707	228.157822
321.147766	209.456635
330.090424	5410.099121
330.108734	102.545738
348.100922	379.521179
356.085388	112.218201
375.097717	264.838501
376.095856	20741.539062
377.395386	16.633537
401.116638	62.390667
417.145355	49.595856
418.143188	5671.638672
494.170532	338.841095
540.176941	4627.71875
582.224731	13520.070312
582.270264	42.960678
584.25116	17.115196
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228414
PEPMASS=428.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228414
SCANS=16931
257.053528	139.05658
285.0401	24.88883
285.048004	623.600281
286.048126	25.042767
428.10379	221.933212
428.122833	48.757526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228415
PEPMASS=406.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228415
SCANS=16932
22.078569	17.94488
58.064999	464.973511
59.05011	15.104115
70.027092	23.700169
70.065353	148.57103
72.080101	118.047348
78.035797	47.87479
86.059006	50.092743
94.025909	31.818602
95.013367	48.087105
100.075081	800.441528
101.019661	158.657501
106.026886	27.665228
107.028358	57.2556
110.022484	32.560017
120.007805	321.620605
121.03952	47.088367
122.022934	126.250946
124.040421	19.938013
127.027046	64.984726
127.035049	18370.144531
127.043327	39.599262
127.048134	126.243767
127.055794	21.887646
127.511925	16.189829
136.00296	1080.597412
149.035858	47.225231
150.019684	150.988998
150.054413	29.498034
152.066895	10.813836
154.012894	38.399582
164.000153	38.083942
177.0289	191.814468
178.01123	91.196487
219.07515	136.338104
219.083466	40.886852
235.072678	636.393372
249.086746	16.777897
263.066101	11456.634766
263.087708	43.278759
263.590057	15.731281
264.060059	52.359978
264.086304	47.61483
265.068695	15.743905
265.076904	18.537447
281.077087	784.928406
281.08493	51.618732
282.076111	25.326302
333.104095	10.856128
363.10733	74.88681
363.115448	462.476776
386.117401	41.534714
406.120636	706.862793
407.114136	13.558439
407.120758	20.417902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228416
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O
INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228416
SCANS=16933
41.038689	92.849701
42.033783	634.979309
46.065315	353.717041
55.017601	126.382843
56.049904	362.540039
58.027802	93.373138
58.065006	28027.691406
58.073887	256.726105
58.077641	46.261181
58.554249	41.163898
59.01215	136.958801
59.062626	150.420349
68.012558	56.646652
68.996765	209.127533
69.03315	290.917999
71.071716	96.492416
72.043228	275.297607
77.037712	78.375694
78.03302	107.698212
80.049294	167.243103
81.033134	74.56884
82.028435	2693.799316
83.026009	85.756454
83.048935	549.623352
83.056183	96.951439
84.080643	875.730774
88.075371	82.37915
91.054558	1040.685181
95.035294	74.684608
100.04023	195.474686
100.07431	186.65033
103.053612	377.296051
105.03466	164.681198
106.027809	342.330078
108.043816	145.278503
109.051804	133.744675
110.058754	215.994217
112.039886	377.66983
113.022911	575.931641
114.0541	107.578941
115.037842	151.930237
115.05423	1337.61438
116.04995	413.071777
117.06955	5486.029297
117.08139	62.081253
124.039803	180.018188
126.054604	165.917618
127.038544	87.152603
128.048111	226.075027
128.061523	212.795547
129.069366	1472.80835
130.02832	458.440582
130.0634	57.344143
131.049179	519.74115
131.085037	207.985703
136.039169	2776.151611
136.054428	132.544632
138.055145	2289.003662
140.070679	481.160187
147.081009	82.911171
154.050735	79.193382
155.053329	89.157898
156.065628	1716.116577
159.10228	90.689896
160.112991	269.991608
165.069366	55.06031
168.00296	66.918274
168.052444	81.800194
168.065491	30990.351562
168.08049	365.002411
168.089432	63.231125
169.09314	46.141796
174.127411	91.553635
175.133575	210.010086
178.076492	71.275345
179.052414	141.822296
179.086044	124.728348
180.066605	139.541199
182.044617	1072.647461
192.064529	179.45195
192.070206	48.743999
194.043625	193.581757
204.080353	538.49762
208.059052	91.799248
210.075073	1172.306763
211.072632	82.030602
216.07843	353.661316
219.06694	71.814697
220.053207	96.595795
220.060532	454.471375
227.072891	102.324577
230.092529	62.412071
234.092224	795.642395
238.094299	92.642471
242.098953	397.982758
244.111191	119.039803
250.130722	82.726753
258.087341	167.687378
258.111237	39.271641
266.066193	72.557785
270.091278	804.787903
270.110626	208.739899
282.111206	236.642944
293.094116	96.503227
296.080292	42.96339
297.084137	278.238708
298.108185	53.734356
307.068878	436.323425
309.087433	4059.707764
309.103912	88.262901
309.10672	46.626621
315.145538	129.249054
365.127716	110.196571
367.104828	100.071136
371.134583	44.45557
371.144592	42.296734
382.132141	179.348221
393.123535	98.648941
397.155243	425.639771
407.139191	85.515182
425.148743	695.970154
443.159271	1074.376953
470.211945	207.150604
488.194916	100.255531
488.217834	13571.03418
488.24649	100.596718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228417
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228417
SCANS=16934
43.054028	69.753548
44.014198	263.371918
53.042614	89.598595
55.054123	1324.724121
56.049473	573.107178
58.066154	29.711018
60.044529	962.837708
67.054253	136.662125
79.054504	464.798859
81.069824	3931.578613
82.065666	31.686382
83.085327	4603.59082
83.093277	87.314072
84.080833	174.661957
98.095856	451.681305
108.081039	889.943848
109.063972	1049.15271
126.071884	90.924751
126.090988	66663.6875
126.103546	623.406677
126.417381	88.473137
126.424446	60.215229
126.700081	13.361775
126.941467	10.655363
127.075294	637.986084
140.107513	270.377777
150.089645	77.310143
168.101624	2391.369385
169.031845	18.715601
169.076096	78.733597
191.024277	25.289309
207.043213	109.644028
221.059555	78.86673
223.052322	91.87796
246.080734	93.998947
263.105682	16975.289062
263.118286	55.055798
287.103973	149.041031
305.116699	181.715958
353.153595	340.893341
370.179901	4278.894531
371.164398	657.453796
412.190094	2116.79541
430.201599	536.232849
432.191803	82.077538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228418
PEPMASS=545.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228418
SCANS=16935
107.047485	80.592163
153.102814	105.200882
257.062286	389.393555
269.128723	24.618055
270.129364	39.336933
289.193237	135.252884
297.124146	54.113323
310.165924	202.228241
311.173462	3989.890625
311.186676	203.557007
473.227814	530.036316
502.192047	121.545982
543.72876	24.094942
545.246216	5572.178223
546.223633	47.638996
546.630676	14.769233
547.265137	69.264008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228419
PEPMASS=523.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228419
SCANS=16936
31.360147	74.0
33.506554	122.0
39.023289	110.0
41.037376	238.0
42.033916	245.0
43.053993	533.0
43.08564	95.0
43.900803	37.0
52.223732	82.0
54.033588	101.0
56.049339	108.0
57.033096	101.0
57.044403	255.0
63.006847	57.0
68.050804	139.0
69.032516	86.0
69.03904	94.0
77.040047	143.0
81.033142	102.0
84.043762	100.0
85.028603	146.0
87.044807	124.0
90.692818	113.0
92.217331	136.0
95.051643	69.0
98.029907	138.0
107.048576	673.0
107.061523	32.0
110.018219	135.0
110.524551	101.0
110.955925	29.0
111.025421	166.0
111.055092	60517.496094
111.067818	825.0
111.144608	46.0
111.361626	76.0
111.367577	98.0
111.57885	36.0
111.696671	20.0
111.796288	13.0
111.900932	20.0
111.93084	12.0
112.017265	35.0
112.045525	122.0
112.050514	119.0
112.215164	21.0
112.27507	46.0
112.578156	14.0
112.701508	16.0
112.864769	36.0
112.980125	50.0
127.041512	37.0
131.111557	25.0
152.818237	50.0
153.090179	90.0
153.102066	41357.0
153.117386	129.0
153.467407	21.0
153.55304	15.0
153.638687	22.0
153.66983	60.0
153.810043	15.0
153.921097	22.0
153.940582	23.0
153.9776	43.0
154.028275	23.0
154.094559	128.0
154.113724	328.076996
154.254471	17.0
154.328613	23.0
154.476929	21.0
154.795288	32.0
154.859772	76.0
154.865631	26.0
154.904236	33.0
154.9888	33.0
155.047455	21.0
155.677826	24.0
160.786682	37.0
212.92569	74.0
252.793823	84.0
266.243011	71.0
268.24826	83.0
289.042908	38.0
289.138855	84.0
289.190857	23824.0
289.214142	66.0
289.237854	17.0
289.390137	52.0
290.079865	48.0
290.216309	43.0
290.224335	103.0
290.414612	34.243057
290.424896	54.756943
290.807922	57.0
290.973999	30.0
291.47522	15.0
292.033203	14.0
292.116425	45.0
292.994873	14.0
320.352173	26.0
471.47287	13.0
1268.150146	168.0
1268.192627	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228420
PEPMASS=445.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037479838 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O
INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3
INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228420
SCANS=16937
91.054619	116.926819
101.05941	87.46537
107.050148	56.958084
229.083954	213.365967
239.078598	6098.634766
445.176514	386.532898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228421
PEPMASS=423.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037479838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O
INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3
INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228421
SCANS=16938
26.781546	10.24899
39.022766	141.502792
41.03838	279.72171
43.054302	612.776978
53.038414	148.682251
55.017044	109.164108
55.054386	1042.919556
57.034176	540.940247
63.023262	64.838875
65.038605	932.403381
66.043121	137.029007
69.033569	2626.210693
71.048988	2282.091064
79.054161	886.179138
80.062851	22.176695
81.033127	391.145721
82.029259	137.490479
83.049057	1233.969604
90.989212	129.460861
90.998619	125.952011
91.004669	143.214096
91.024643	51.945732
91.03698	102.842979
91.04361	254.217163
91.054367	227862.359375
91.061058	32.48267
91.065666	8350.575195
91.325111	50.014389
91.331017	775.30481
91.33699	764.77063
91.342926	51.652451
91.537025	37.51894
91.584129	24.702995
91.640434	22.99707
91.65358	21.413427
91.68869	26.819456
91.715088	24.26022
91.769249	17.336073
91.906708	13.477023
91.912964	46.917656
91.932495	42.73716
91.951927	20.432806
91.966789	66.619781
91.976997	61.686775
92.028893	19.990032
92.173599	33.816494
92.178802	45.076004
92.221176	42.136829
92.252327	17.18342
92.513329	17.776159
92.584198	10.786838
92.806625	36.282997
93.643021	17.365971
96.043877	713.909119
99.044807	442.235199
101.059319	2133.250488
105.069244	134.838562
107.049118	1954.597168
107.059013	91.230392
110.023521	4357.655273
115.054634	123.935921
117.069862	1164.1427
127.037849	42.552795
127.049667	605.592834
131.085159	149.578888
133.064987	474.047394
139.049911	6091.667969
143.08522	87.794022
217.096939	22016.939453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228422
PEPMASS=379.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27)
INCHIAUX=NSJDMSBFUJXXCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228422
SCANS=16939
30.252222	11.0
84.043762	128.0
122.034225	111.0
123.079201	108.0
170.049591	11.0
179.033508	95.0
181.082001	112.0
181.10524	110.0
195.137299	11.0
195.593918	11.0
207.137527	92.0
289.213806	84.0
319.186615	78.0
319.209076	12.0
355.734375	11.0
379.21228	78.0
381.187561	21.0
381.221313	137.0
397.187042	52.0
666.585754	11.0
1090.368408	11.0
1158.275146	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228423
PEPMASS=306.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FPMPA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CC(CF)OCP(=O)(O)O)c2ncn1
INCHI=InChI=1S/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)
INCHIAUX=BFZJTDBFUROXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228423
SCANS=16940
43.018036	149.0
57.033585	120.0
59.028786	183.0
61.01004	27.0
64.978607	199.0
66.973793	83.0
69.180603	106.0
74.932289	129.0
87.043983	127.0
107.053284	212.0
119.034866	66.0
120.05455	207.0
121.006706	112.0
121.049904	103.0
122.999969	152.0
133.005768	87.0
135.053146	100.0
136.060654	397.0
145.053207	82.0
147.049973	68.0
147.065872	148.0
152.060959	78.0
152.941498	62.0
157.052933	213.0
162.074722	125.0
163.989868	114.0
174.076904	485.983337
188.094467	84.0
192.087463	80.0
194.084198	210.0
212.031555	100.0
224.095367	93.0
238.053406	93.0
258.055573	335.0
268.061005	519.840027
288.070465	531.809082
288.852173	11.0
290.381042	42.0
306.075348	963.6651
308.057434	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228424
PEPMASS=320.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228424
SCANS=16941
38.01474	94.463188
41.039059	730.739624
44.049194	106.061424
56.049824	92.662605
58.065414	933.515808
69.069809	731.456421
71.073196	235.834686
74.096062	494.196472
84.079613	162.049225
86.096474	6445.945801
98.096626	1080.60498
100.112251	108.766937
112.111824	325.334015
140.142303	102.904922
142.159424	3879.976074
143.059677	133.214539
144.069916	425.552399
156.067276	617.466858
163.019226	269.978546
178.028412	171.496841
179.036514	2757.675781
191.037018	1519.335571
205.051834	147.156509
247.099243	10170.169922
247.116104	126.904922
320.189026	236.429794
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228425
PEPMASS=578.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)
INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228425
SCANS=16942
67.053505	42.895145
68.013596	73.177078
69.069519	141.742081
77.038483	29.117659
79.054077	173.154785
94.039894	101.693298
95.024063	58.068565
96.059402	40.543743
97.030853	41.636536
97.064087	193.67218
105.042236	59.990822
122.035004	1503.921021
122.048477	47.595993
123.031418	42.751751
124.051392	62.862755
131.072952	609.226135
131.084961	28.604687
132.054352	63.862259
134.034439	63.872196
148.05159	62.413799
156.055527	60.804779
164.027267	114.724289
166.041748	208.617661
172.088013	48.379734
174.064178	69.844101
174.066696	121.287628
181.030991	33.351273
182.064957	47.98296
182.072083	40.828854
200.081543	167.694382
201.04686	34.16275
213.04953	40.901112
218.088516	50.628395
232.052231	45.488583
247.033554	30.818724
367.077057	34.170277
380.057953	49.852886
385.088531	369.216125
397.075195	43.326336
397.088257	120.439476
397.109467	40.033726
438.110504	35.110363
463.133026	34.533794
464.138702	49.229244
481.145355	2935.458984
484.140778	87.917603
499.156128	100.25396
499.162811	31.139433
501.149445	40.932762
578.129333	595.131775
580.116577	51.111908
580.124451	331.248718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228426
PEPMASS=397.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27)
INCHIAUX=NSJDMSBFUJXXCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228426
SCANS=16943
24.115835	122.0
37.009598	143.0
39.022697	192.0
41.037937	119.0
42.033783	202.0
43.0541	120.0
44.050159	346.0
45.033588	753.0
53.595089	64.0
54.034061	90.0
55.029171	132.0
56.048901	312.0
57.033691	828.0
58.066589	82.0
66.463203	140.0
69.04612	109.0
69.057861	145.0
69.069611	97.0
70.038902	101.0
70.065254	4036.0
71.013077	268.0
72.044189	649.0
72.936325	121.0
73.027565	107.0
74.059799	229.0
82.040024	180.0
83.050957	98.0
84.067429	152.0
84.080017	172.0
85.028938	198.0
85.084274	102.0
87.043983	78.0
88.065361	91.0
88.075867	4857.303223
88.082451	283.0
89.071968	134.0
91.447449	166.0
93.043404	103.0
94.06337	200.0
95.069244	131.0
96.057503	235.0
96.080223	824.806824
97.028702	212.0
100.075264	112.0
102.052063	83.0
108.534882	78.0
109.039436	114.0
109.100121	102.0
110.03717	132.0
112.076019	503.0
113.106956	230.0
114.091438	4749.0
114.100922	210.0
114.11068	80.0
115.040359	116.0
115.087532	186.0
117.018044	100.0
120.056618	102.0
123.067177	317.0
124.049057	185.0
125.011276	66.0
125.04464	138.0
129.101746	393.0
133.049255	102.0
134.857925	91.0
135.067383	434.683929
135.07309	96.316071
136.088196	76.0
137.045166	679.0
139.091064	103.0
142.167892	144.0
148.061127	122.0
149.082626	142.0
150.076508	86.0
151.051651	93.0
151.061279	1181.58374
152.289566	83.0
160.0616	358.0
161.084488	203.0
164.056091	681.0
164.070328	72.0
175.049271	151.0
176.057419	281.0
178.071655	15144.042969
178.088058	74.0
178.094131	113.0
178.956848	77.0
179.070145	110.0
179.156326	69.0
179.605621	103.0
189.065018	170.0
192.08963	90.0
198.857071	100.0
202.070328	66.0
204.087952	1903.0
204.100388	103.0
221.114975	849.0
223.118362	107.0
233.13559	79.0
233.608261	86.0
237.426193	88.0
245.029495	110.0
247.12851	473.0
260.152069	78.0
263.123444	726.512268
263.789795	73.0
265.120483	83.0
265.140991	63340.0
265.159912	493.0
266.13443	1045.803711
267.807343	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228428
PEPMASS=389.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2
INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)
INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228428
SCANS=16945
41.039391	65.045578
43.018856	204.268082
55.017902	512.979736
57.033535	890.563293
61.028442	98.169685
65.038353	958.37384
68.024841	164.927322
69.009987	70.618996
69.03344	390.996887
71.012611	312.43924
73.029472	192.342133
85.028053	78.726799
86.033798	220.417648
90.987434	92.698586
91.030373	107.848625
91.038391	77.317032
91.045883	91.492683
91.054459	91220.101562
91.060455	69.367973
91.065971	1685.994995
91.163551	40.0159
91.331528	210.035873
91.337486	174.433884
91.529037	60.25452
91.557793	20.025948
91.576981	22.045782
91.621284	11.327102
91.635208	14.339433
91.666245	12.636662
91.72686	13.990026
91.734543	15.157329
91.77459	33.907532
91.787796	12.085083
91.827789	24.713842
91.855667	37.826942
91.881111	34.127308
91.909126	16.289783
91.972694	18.946898
92.040489	18.980404
92.171349	13.444307
92.18203	27.755632
92.225647	12.597425
96.043198	1392.913696
96.049011	96.164879
97.028015	82.129723
98.058769	276.421326
113.044456	76.134972
115.03849	54.016521
120.079094	115.03183
121.037796	214.206024
123.054543	307.358215
124.038391	4474.599609
124.053162	64.998314
130.062531	66.089058
138.066055	54.165974
142.047867	424.959808
143.061111	88.794365
149.033508	1324.920776
162.040817	270.358215
165.051086	129.93631
165.955399	21.94232
166.059753	15023.543945
166.077286	129.107178
166.086243	30.537169
166.978256	13.483544
167.043518	110.000633
167.055817	141.102524
172.086838	146.235413
179.067825	997.430115
187.099045	340.059357
189.11377	361.626068
212.094482	57.415638
213.072922	74.91539
214.108948	181.822174
215.093018	340.813477
216.095367	72.996269
240.088577	769.073303
257.005219	45.404484
257.087128	114.774467
257.096741	36.993637
257.114929	80489.359375
257.133911	1425.788696
257.393127	17.174328
257.435089	49.793152
257.57962	46.665283
257.589661	88.913116
257.72583	52.025696
258.292084	21.97707
258.408783	21.571358
258.688263	16.030409
258.835052	20.316244
258.88446	35.213318
258.890533	16.374477
259.559631	41.471832
260.272705	10.41837
323.124237	39.437901
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228430
PEPMASS=348.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480294 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3
INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228430
SCANS=16947
28.254862	139.0
32.020058	142.0
55.018688	112.0
60.789421	131.0
62.500984	57.0
65.038132	200.0
68.543282	116.0
73.028908	129.0
83.060982	111.0
90.760849	86.0
90.991425	138.0
91.039375	129.0
91.054428	15885.0
91.065628	106.0
91.331833	13.0
91.394882	41.0
91.519554	49.0
91.814285	35.0
91.833855	165.0
91.966347	11.0
92.479172	21.0
93.427094	49.0
124.049065	43.0
216.098846	15.0
216.113525	3825.619385
216.131088	87.0
216.519257	52.0
218.251389	21.0
1074.654175	11.0
1177.129272	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228431
PEPMASS=313.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228431
SCANS=16948
41.038654	245.218262
43.018272	121.710762
55.054428	926.179016
55.060635	124.745773
56.049824	130.685287
57.033009	100.297478
58.065037	734.333374
58.070747	106.195084
60.044411	552.770203
60.055752	500.264587
65.038132	65.952797
67.055061	301.265167
69.069611	351.419861
71.073196	98.324493
72.044426	92.875778
77.03894	242.613586
79.054375	1082.248413
81.070236	532.514832
83.085426	472.49527
91.053375	277.213867
93.069473	1124.082031
94.06501	89.4133
95.085556	411.284912
96.044167	101.375336
96.081192	359.21933
100.112129	4003.766602
105.069572	217.827377
107.049362	161.910477
107.058037	44.686413
107.085503	674.448608
111.045593	170.434326
121.100739	204.434631
124.075584	77.727234
125.096443	77.617256
139.075958	187.052673
142.121384	807.67572
149.132416	663.324951
153.091965	98.946205
177.126831	151.146881
194.152786	503.602203
195.135239	75.820236
208.168045	203.240982
212.164352	871.844238
254.174911	1166.972168
313.222565	591.043823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228432
PEPMASS=385.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228432
SCANS=16949
26.903915	79.0
28.631796	88.0
29.314018	22.0
35.073063	102.0
41.039383	246.0
42.868797	162.0
43.00103	177.0
43.006706	126.0
43.017975	2262.0
43.029369	75.0
43.871048	25.0
44.983841	90.0
53.038544	203.0
53.652596	39.0
55.018307	144.0
56.581387	79.0
57.034451	345.0
61.028442	76.0
69.033333	3750.0
69.125748	26.0
70.650124	124.0
71.013351	329.0
71.991089	108.0
72.948402	126.0
73.027275	421.0
73.270699	85.0
78.631348	155.0
81.611618	93.0
83.046669	118.0
83.766724	85.0
85.004616	130.0
85.013306	45.0
85.020546	233.0
85.028214	29033.0
85.040825	97.0
85.052406	112.0
85.295929	31.0
85.552864	21.0
85.80146	29.0
85.871307	44.0
86.349342	48.0
86.361023	62.0
86.486588	15.0
87.04438	361.0
97.028687	4421.0
97.034508	413.0
97.051445	2449.0
97.106071	11.0
98.040031	24.0
98.18782	24.0
99.000999	2901.114258
99.017525	73.0
100.994949	21.0
101.301384	11.0
114.013069	572.0
114.023613	153.0
115.039215	1078.0
115.047096	125.0
115.060577	107.0
115.588493	51.0
127.039124	1657.0
127.668098	101.0
139.040085	160.0
140.042923	100.0
140.955124	14.0
141.022598	14762.0
141.034073	76.0
141.050247	18.0
141.954498	27.0
142.018433	449.0
142.055557	28.0
142.580185	32.0
142.720871	56.0
143.336975	35.0
143.690704	37.0
144.31076	24.0
144.803619	24.0
157.049179	479.0
168.960632	101.0
169.017746	37559.875
169.033066	324.0
169.191406	96.0
169.661606	23.0
169.694336	11.0
169.702515	56.0
169.708649	30.0
169.919464	49.0
169.972702	23.0
170.103775	36.0
170.169327	30.0
170.456284	38.0
170.472687	27.0
170.501404	26.0
170.573181	12.0
170.710648	65.0
171.014053	1119.866333
171.100754	11.0
171.129517	42.0
172.706955	27.0
174.266754	24.0
204.996643	64.0
217.071533	620.879944
218.569382	36.0
250.070541	37.0
310.250092	101.0
958.849304	138.0
1164.468018	119.0
1200.000732	100.0
1283.80896	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228433
PEPMASS=582.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228433
SCANS=16950
85.045166	73.97567
95.049103	110.026421
113.039856	93.126045
165.086517	234.410477
200.047363	770.040161
295.13147	1865.670532
330.095764	177.970764
376.098328	682.390076
418.143829	152.392441
540.174622	143.966293
582.223877	270.751892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228434
PEPMASS=604.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228434
SCANS=16951
164.07962	45.444565
295.120239	58.745991
295.132294	1262.413452
317.115784	124.211685
604.199097	61.151222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228435
PEPMASS=406.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228435
SCANS=16952
58.065025	288.507843
70.066338	57.308487
84.044388	36.456863
100.074547	184.928452
100.08007	85.862259
107.028252	47.485153
120.007347	35.251472
122.024719	48.848904
124.041206	32.709576
127.03537	5894.883789
127.042908	42.444496
127.601715	17.815115
136.002686	222.743088
177.02951	36.520752
193.023987	91.684975
235.072235	157.185028
263.066254	3389.273438
281.075134	211.455765
363.114441	91.114807
406.120087	202.842682
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228436
PEPMASS=428.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228436
SCANS=16953
257.045502	51.0
257.05307	111.0
285.049683	242.0
351.200684	88.0
428.100952	179.0
1163.171387	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228437
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O
INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228437
SCANS=16954
42.033886	381.625031
43.044186	142.038818
46.064884	156.988647
47.049198	54.349617
55.016735	100.385765
56.049477	232.440369
58.029057	103.677467
58.065319	22891.542969
58.073799	253.18721
59.06271	67.95549
65.038452	73.963409
68.049774	155.553528
69.032928	240.846161
70.06572	68.033417
72.044815	158.076691
72.080399	62.944363
77.038528	142.196823
78.033875	87.714424
79.017601	80.358086
82.028893	2189.98291
82.034752	78.718391
83.026054	68.176994
83.049118	826.389465
84.080864	398.611542
84.087585	85.071068
91.054626	1208.174927
96.044769	140.955353
98.060135	224.557693
100.038773	88.762306
100.076141	215.588852
103.054375	570.018494
105.03331	94.202332
105.068954	64.077003
106.028374	142.488419
108.044678	117.828888
110.059822	362.501862
112.039757	150.103973
113.02327	913.090942
114.056	120.258072
115.03878	174.132828
115.054123	745.079712
116.049431	412.946442
117.069824	4048.435303
119.086136	94.640305
123.032341	178.830215
125.026024	68.711212
125.047653	93.553429
126.054146	138.956497
127.037514	78.889397
128.050888	154.398834
128.061295	119.397339
129.06929	959.128418
130.028992	488.648041
131.048584	468.312073
131.087296	100.181129
136.039093	1975.851196
137.057602	55.556389
138.055298	2014.419067
140.048935	91.4095
140.069595	325.85144
141.043167	120.17791
145.064545	115.447853
150.017288	59.114178
154.049561	111.181351
156.044708	151.468597
156.065369	1741.560669
159.105057	97.777306
160.110657	123.528862
164.070618	99.393906
168.065521	23072.080078
168.081848	108.385368
168.085922	52.611336
174.126999	253.166458
179.054047	128.122604
180.066895	62.853268
182.045212	664.619751
182.051804	130.804703
192.065674	600.503906
192.081192	104.042511
194.045105	171.864014
194.082611	108.351425
203.071777	52.580845
203.085648	55.069355
204.080444	597.40686
206.097748	59.511978
210.076202	860.828613
215.086075	44.969921
216.081039	249.653748
220.059204	408.262817
222.073212	150.736938
230.094009	99.48687
232.075256	103.978836
234.091965	345.57666
238.071564	62.298035
240.079483	65.051529
242.09639	529.456665
244.113983	80.830437
250.137604	54.984451
258.089539	88.373466
266.068115	67.862724
269.092468	65.307587
270.091248	421.712677
270.11441	138.154648
281.105652	111.576363
282.112061	223.918732
287.153229	44.990341
295.070129	93.276863
297.087402	196.410675
307.072357	482.806213
309.086945	2839.947998
315.149261	52.084053
325.133575	59.626759
357.125671	57.667252
369.121887	61.772129
370.108154	80.852928
382.127625	48.78949
383.141418	123.610954
393.121216	131.337036
397.152771	337.395203
407.1362	89.323418
407.141785	68.956841
425.150085	640.563599
443.161713	572.440491
470.206604	400.075989
488.218872	8908.754883
488.24054	120.392593
489.250336	48.072948
490.219299	315.973206
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228438
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228438
SCANS=16955
39.021626	57.803352
43.017986	220.964157
44.013351	159.568039
55.054337	1501.801392
56.04958	279.74115
60.044609	448.680481
66.046173	68.514
67.053955	88.827881
79.054237	384.80661
81.069565	4402.862793
83.085342	3967.299561
83.097069	95.288895
91.055489	84.128616
93.056351	57.807526
98.096466	730.763977
108.080086	789.77417
109.065178	763.218567
126.081413	114.612106
126.091492	54213.292969
126.105042	286.342651
126.111198	45.603352
126.630989	29.866852
126.748734	30.679657
126.802399	20.274761
126.94677	34.643387
127.074905	292.584045
127.086044	103.840614
127.179398	10.236609
127.295868	21.45923
127.760765	22.613312
168.101807	1962.675537
190.016266	214.31105
191.023819	134.005646
207.04248	163.922272
221.058746	251.045532
246.082321	78.458191
263.106049	14309.147461
263.123138	89.027229
264.08667	76.63427
264.101471	153.319229
265.102509	2025.552368
287.10556	142.378876
289.083557	138.167557
289.101532	49.249897
353.151062	219.795349
370.179413	3380.62207
371.162903	390.686951
373.160156	140.158752
412.190674	1106.358643
414.186707	308.647614
430.195251	283.425293
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228439
PEPMASS=452.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228439
SCANS=16956
190.085114	146.275085
452.184662	151.726837
452.201385	11.855998
454.179779	37.160706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228440
PEPMASS=545.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228440
SCANS=16957
111.055	144.889954
149.095734	72.226921
257.064545	144.83284
269.122437	96.320366
295.142975	68.735176
310.164337	89.925499
311.164337	71.185776
311.173218	3802.015137
311.189148	132.467545
431.180023	42.602798
473.223816	379.259216
502.191803	261.868347
545.246643	3877.425781
545.276978	33.949951
547.259766	41.688137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228441
PEPMASS=523.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228441
SCANS=16958
39.023811	235.359253
41.039249	434.76593
42.03484	318.426849
43.054852	705.503174
53.039551	132.419769
54.045605	111.751511
55.017437	83.272438
56.050655	79.075974
57.045319	900.611145
63.007229	137.268234
68.049667	445.967957
69.033066	430.296783
70.028076	49.892769
71.049362	101.64817
81.03466	138.793289
82.030304	55.605606
82.040672	54.522957
83.060799	414.928467
85.027397	99.903473
95.049339	36.297081
99.055489	156.484528
107.048981	2433.555176
108.059258	105.769913
109.026161	242.345963
110.933243	120.318741
111.027946	107.35257
111.040848	194.087585
111.055717	205136.5
111.067909	9013.810547
111.360985	533.394348
111.367523	595.258423
111.536812	43.638844
111.574677	70.677216
111.61158	24.104239
111.645294	24.596115
111.743462	48.753185
111.758011	20.845325
111.787437	16.900068
111.797165	15.1596
111.819687	32.338192
111.87191	29.273544
111.894463	39.41782
111.916283	20.556303
111.930511	18.464142
111.996529	12.560057
112.004845	14.760622
112.020767	49.011864
112.05088	517.366272
112.066231	13.201118
112.109634	20.329153
112.145088	42.047348
112.202103	26.53326
112.211647	37.205776
112.221573	49.717247
112.315407	26.693146
112.391739	21.814142
112.526901	36.952705
113.056076	34.667339
113.404259	19.749134
127.040535	133.950516
129.063187	69.883698
149.097031	248.098694
152.811951	55.657421
153.102615	134833.671875
153.117966	2134.972412
153.196045	28.895199
153.461761	194.970291
153.71315	48.000267
153.742783	34.685925
153.760315	16.387646
153.800659	33.347134
153.876068	61.388283
154.031006	49.791138
154.05809	42.749504
154.082703	57.925766
154.097229	367.795471
154.180939	37.715355
154.22644	37.756088
154.236694	20.227926
154.27153	23.57918
154.28479	41.400822
154.301361	25.535059
154.416519	35.276455
154.587173	59.187073
154.656662	33.455997
154.682877	35.43713
155.009262	10.605289
155.060669	14.218637
155.10347	195.004623
247.136612	67.550201
247.14473	219.55043
248.151505	28.636244
288.405792	65.026848
288.836578	12.659347
289.19162	67924.828125
289.211853	1056.047607
290.185333	235.551941
290.378357	17.273895
290.405914	13.617709
290.426849	12.678334
290.558502	26.491484
290.704742	58.212978
290.741638	47.497486
291.188507	217.672134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228443
PEPMASS=423.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037479838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O
INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3
INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228443
SCANS=16960
29.171331	75.0
30.634718	113.0
35.480713	92.0
43.05513	115.0
45.038631	91.0
51.367397	130.0
55.017521	121.0
55.053913	789.0
57.033585	95.0
57.754639	97.0
57.852554	121.0
59.048908	251.0
60.420166	154.0
63.624737	106.0
65.038795	1011.0
65.20797	100.0
68.46788	133.0
69.033127	1377.0
71.049255	1485.0
72.914864	96.0
74.130943	105.0
74.148521	153.0
74.356941	116.0
74.710838	114.0
75.224876	98.0
75.512581	101.0
78.037781	125.0
79.054344	1333.0
79.190819	93.0
80.937637	81.0
81.033577	359.0
81.803276	118.0
81.972404	102.0
82.028534	129.0
82.515083	52.0
83.048851	662.0
83.085312	108.0
83.614418	99.0
84.032867	63.0
84.051636	154.0
88.61747	45.0
90.208061	46.0
90.343864	95.0
90.80574	142.0
90.845665	235.0
90.903053	111.0
90.970451	51.0
90.980934	45.0
91.007904	132.0
91.024384	144.0
91.033463	100.0
91.045364	75.0
91.054482	135886.0
91.066124	2705.0
91.331505	318.0
91.337296	232.0
91.552094	58.0
91.593987	95.0
91.614235	43.0
91.668365	60.0
91.753876	48.0
91.790207	49.0
91.812782	45.0
91.826324	83.0
91.87117	58.0
91.887672	91.0
92.037155	43.0
92.181862	48.0
92.219566	47.0
92.421783	84.0
92.825371	49.0
92.954041	49.0
94.899338	63.0
95.047806	104.0
96.04451	311.0
96.96064	57.0
99.041924	292.773743
101.06015	895.0
107.048431	875.78064
107.060753	89.0
109.994377	80.0
110.023453	2530.211914
115.054459	233.0
117.070496	476.0
118.071732	285.0
127.050461	152.0
128.060593	85.0
128.295303	45.0
129.068542	115.0
133.065552	147.0
139.05014	4395.544434
143.083237	107.0
147.116638	75.0
165.071701	155.0
207.104599	120.0
216.993286	121.0
217.097031	10983.763672
217.106659	101.0
217.113998	246.0
217.67865	49.0
219.036346	43.0
928.899841	72.0
978.219727	143.0
1004.84613	121.0
1075.127808	157.0
1207.820801	170.0
1234.234863	149.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228444
PEPMASS=306.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FPMPA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CC(CF)OCP(=O)(O)O)c2ncn1
INCHI=InChI=1S/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)
INCHIAUX=BFZJTDBFUROXJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228444
SCANS=16961
45.33231	59.452717
64.978569	881.610596
93.045441	102.03759
94.988724	158.034576
119.034454	278.078003
120.056305	438.414673
121.051025	103.440582
132.056305	40.795471
135.054825	200.287415
136.061462	1050.548462
137.046478	88.354889
147.0672	260.473724
148.061966	493.778107
157.052917	166.407425
174.077362	1149.861206
192.090088	205.897736
194.084686	813.211426
224.094711	967.185669
258.05542	956.180176
268.058655	528.361389
288.066284	1731.679443
306.076324	1641.674927
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228445
PEPMASS=320.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chloroquine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2ncc1
INCHI=InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
INCHIAUX=WHTVZRBIWZFKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228445
SCANS=16962
38.014164	144.319229
39.023628	251.693039
41.038937	492.178345
42.034966	68.684555
46.065735	69.889305
58.065014	695.140747
67.054214	94.840965
69.069923	2006.298218
72.07988	278.149994
74.096634	979.667664
77.868889	43.493847
84.08091	151.998413
86.096481	7558.404785
86.813843	23.84741
87.093155	76.855347
98.096359	1207.419678
100.112526	160.432343
112.111473	353.979065
116.049706	150.750397
138.01152	97.843765
142.159271	5573.359375
142.171387	116.481468
144.069519	202.982101
155.058273	170.565765
156.067703	497.7341
162.01062	81.009483
164.028046	653.596802
166.025406	100.305481
177.033218	154.050232
179.03653	3541.303223
179.050613	216.722946
191.037201	1723.533569
204.044281	67.289505
205.054657	131.391708
247.100052	11686.876953
320.188049	413.424591
322.185669	66.03054
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228446
PEPMASS=578.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Subasumstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C2NCCc3c2cc(Cl)cc3)cc(C(=O)c2cncnc2NC2CC(O)C(COS(N)(=O)=O)C2)s1
INCHI=InChI=1S/C25H28ClN5O5S2/c1-13-18(23-19-7-16(26)3-2-14(19)4-5-29-23)9-22(37-13)24(33)20-10-28-12-30-25(20)31-17-6-15(21(32)8-17)11-36-38(27,34)35/h2-3,7,9-10,12,15,17,21,23,29,32H,4-6,8,11H2,1H3,(H2,27,34,35)(H,28,30,31)
INCHIAUX=LXRZVMYMQHNYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228446
SCANS=16963
69.043953	24.825703
69.06929	106.736763
79.054817	369.828491
82.061539	26.673824
94.0411	88.103096
95.02327	125.932716
97.064674	113.814278
122.034859	1834.381348
130.066406	94.608223
131.0737	721.289795
136.05011	91.956726
164.025955	42.323605
166.04335	143.669159
168.038666	98.562843
174.065933	415.33844
182.074631	73.005302
200.08255	162.894714
216.054962	33.102322
385.089752	529.478699
397.094391	95.722328
399.083221	35.176655
411.105316	49.89695
445.125854	60.763634
463.135315	68.409103
481.146637	2995.362305
482.209656	22.327892
483.142914	1479.465332
499.155548	122.312347
500.136963	21.31114
578.131104	553.688477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228447
PEPMASS=397.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCN(CCO)CC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C16H24N6O6/c23-6-5-20-1-3-21(4-2-20)16-19-10-13(17-8-18-14(10)27)22(16)15-12(26)11(25)9(7-24)28-15/h8-9,11-12,15,23-26H,1-7H2,(H,17,18,27)
INCHIAUX=NSJDMSBFUJXXCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228447
SCANS=16964
38.015728	139.0
41.037724	112.0
41.040741	130.0
42.033512	159.0
44.049709	329.0
45.03363	1027.0
55.017014	194.0
55.041935	108.0
56.049767	168.0
57.034088	237.0
58.037811	102.0
59.556431	78.0
60.045898	124.0
63.454414	65.0
64.207298	132.0
68.049706	124.0
69.033005	134.0
69.044426	309.0
69.052582	123.0
69.057808	107.0
70.028328	101.0
70.065536	3362.199707
70.90905	64.0
70.935501	103.0
71.061226	106.0
72.01635	108.0
72.044174	784.0
72.080345	140.0
72.676285	87.0
73.029137	248.0
73.035561	112.0
79.030106	159.0
79.056641	100.0
81.029449	99.0
81.059135	110.0
81.291206	68.0
82.039192	153.0
82.047661	112.0
82.066223	101.0
83.026566	154.0
84.068069	320.0
84.081566	273.0
85.028557	345.0
87.045387	98.0
88.075447	5381.62207
89.073402	100.0
89.083778	84.0
94.065697	119.0
95.061493	136.0
96.054832	73.0
96.080986	919.0
97.0224	82.0
97.027039	111.0
100.076691	164.0
102.089981	158.0
108.326973	79.0
109.040863	115.0
110.035355	96.0
112.075302	866.0
114.090973	5851.0
114.100388	78.0
120.054665	115.0
121.051399	93.0
123.066017	448.0
124.05159	197.0
125.046165	326.0
127.086456	84.0
129.100586	68.0
134.058197	87.0
135.06572	89.0
137.04631	552.0
137.082855	138.0
138.062881	86.0
144.822342	87.0
149.073654	103.0
149.079407	105.0
150.043625	124.0
150.087875	123.0
151.049561	223.0
151.061386	1035.0
151.080444	95.0
158.206924	94.0
160.061996	628.0
161.048492	118.0
162.040619	149.0
164.057251	198.0
176.056259	547.0
177.049759	68.0
178.060577	68.0
178.072433	13474.227539
178.086441	301.0
179.065887	98.0
187.061905	132.0
192.074356	133.0
192.087418	94.0
204.086472	1567.135498
221.11412	913.0
224.683517	95.0
236.978638	80.0
247.130936	281.0
256.10199	86.0
263.124847	510.0
265.00531	65.0
265.116974	119.0
265.140808	58361.0
265.16156	422.0
266.285248	70.0
266.346741	82.0
266.614532	66.0
266.980042	80.0
267.506592	65.0
360.085876	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228448
PEPMASS=411.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2
INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)
INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228448
SCANS=16965
30.228519	10.55664
46.441971	10.44336
72.056343	16.123039
184.591187	10.55664
279.0961	1115.760376
701.559509	10.55664
954.849854	10.44336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228449
PEPMASS=389.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCc1ccccc1)n2
INCHI=InChI=1S/C17H20N6O5/c18-16-21-13-10(14(27)22-16)20-17(19-6-8-4-2-1-3-5-8)23(13)15-12(26)11(25)9(7-24)28-15/h1-5,9,11-12,15,24-26H,6-7H2,(H,19,20)(H3,18,21,22,27)
INCHIAUX=NFPWPUKNJIRZPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228449
SCANS=16966
29.519266	11.0
32.76461	11.0
32.83297	11.0
40.948227	11.0
43.201542	11.0
55.01894	194.0
65.016541	11.0
65.036804	128.0
69.645073	11.0
70.037529	100.0
71.012245	108.0
71.678207	11.0
76.831177	11.0
77.311012	11.0
90.84761	80.0
91.003365	43.0
91.046822	92.0
91.054283	10704.229492
91.063309	90.0
91.070801	57.0
91.189247	100.0
92.032578	22.0
92.038605	20.0
92.38398	38.0
96.042892	328.0
97.262337	24.0
98.756561	11.0
99.463295	11.0
100.266891	11.0
118.442474	11.0
121.037575	152.0
124.034973	371.0
139.663818	11.0
144.969803	11.0
145.077606	99.0
149.027634	136.0
154.469894	11.0
159.444031	11.0
162.881409	11.0
166.060272	1719.0
167.042877	44.0
168.016617	33.0
175.737686	20.0
185.728165	11.0
187.03183	11.0
211.469315	11.0
215.091049	61.0
224.528168	11.0
228.148087	11.0
228.565796	12.0
240.087799	212.0
249.028412	73.0
257.114685	6758.131348
257.13443	249.280945
257.143616	35.0
257.153717	23.0
257.171326	32.0
257.967865	13.0
258.066254	89.0
258.109741	342.145905
259.036011	72.0
262.579407	11.0
266.482605	21.0
273.896973	11.0
288.582428	11.0
303.826569	11.0
311.130188	11.0
313.862183	20.0
317.31076	11.0
317.501038	11.0
324.072144	11.0
325.714081	11.0
351.736237	11.0
352.537872	11.0
358.151245	11.0
364.180542	11.0
365.332367	11.0
370.949493	11.0
372.087769	11.0
377.402374	11.0
423.871674	11.0
431.81131	11.0
431.863556	11.0
465.207336	11.0
467.276031	116.0
471.891113	11.0
473.325165	11.0
492.026428	11.0
500.071869	11.0
519.51825	11.0
529.19989	11.0
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553.684143	11.0
555.711182	11.0
569.779541	20.0
594.515869	11.0
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614.533813	11.0
617.605713	11.0
633.332886	20.0
639.593323	11.0
731.304504	11.0
734.195557	11.0
757.719177	11.0
827.639587	20.0
983.481812	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228450
PEPMASS=348.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480294 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccccc1)c1nc(=O)n(C2OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C17H21N3O5/c1-19(9-11-5-3-2-4-6-11)13-7-8-20(17(24)18-13)16-15(23)14(22)12(10-21)25-16/h2-8,12,14-16,21-23H,9-10H2,1H3
INCHIAUX=LHXGKSCZZGJQHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228450
SCANS=16967
65.03894	606.314026
91.054276	25250.345703
91.065651	166.230789
102.890434	10.711019
124.050797	240.688156
216.112869	7579.473145
267.365326	10.711019
881.815247	10.711019
1267.371582	10.288981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228452
PEPMASS=313.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BCX-1827 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(NC(C)=O)C1CC(C(=O)O)CC1N=C(N)N
INCHI=InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)
INCHIAUX=FOCBRFMNUQOMCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228452
SCANS=16969
27.903605	11.0
31.377155	11.0
36.298302	11.0
39.013817	11.0
51.728188	20.0
56.232174	11.0
58.06414	134.0
70.191399	11.0
76.72934	11.0
91.23275	11.0
92.884331	11.0
93.070602	70.0
100.111259	184.0
109.07695	11.0
121.13781	20.0
122.698578	20.0
130.092758	11.0
134.478607	11.0
135.676056	11.0
139.085312	11.0
142.536865	20.0
151.679489	11.0
153.129807	11.0
156.239563	11.0
160.843262	11.0
192.065659	11.0
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220.806488	11.0
226.102997	20.0
234.338562	11.0
235.416916	11.0
237.000397	11.0
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254.172806	90.0
261.359192	11.0
266.441589	11.0
298.669037	11.0
399.326324	11.0
420.515411	11.0
431.380615	11.0
431.667725	11.0
434.203644	11.0
447.459717	11.0
450.721497	11.0
455.817444	11.0
460.079224	11.0
469.01593	20.0
469.9552	11.0
471.604584	11.0
490.926147	11.0
532.224731	11.0
547.65448	11.0
552.029724	11.0
581.672852	11.0
581.991089	11.0
593.275757	11.0
595.236023	11.0
615.671204	11.0
634.360962	11.0
641.230835	11.0
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678.866028	11.0
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806.432312	11.0
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869.174988	20.0
888.132141	11.0
907.085632	11.0
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1027.041626	20.0
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1101.551025	11.0
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1136.859009	11.0
1154.914062	11.0
1188.416748	11.0
1217.286133	11.0
1297.58606	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228453
PEPMASS=385.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isotorabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O
INCHI=InChI=1S/C14H16N4O7S/c1-5(20)23-9-7(4-19)25-12(10(9)24-6(2)21)18-11-8(26-14(18)22)3-16-13(15)17-11/h3,7,9-10,12,19H,4H2,1-2H3,(H2,15,16,17)
INCHIAUX=ZWELIJXAKMASLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228453
SCANS=16970
25.042028	10.106339
41.038731	127.114563
43.009411	80.800743
43.018036	3562.379883
53.038277	198.206909
55.029118	303.467194
57.033684	552.984924
61.028351	298.741089
69.033363	3988.829346
69.045784	66.872536
73.02829	446.1828
84.877411	83.046501
85.015961	116.707596
85.028549	39796.976562
85.040558	248.753403
85.29586	64.693092
85.62011	28.672625
85.796852	36.459549
88.200027	45.97847
97.018723	11.53515
97.028343	6540.253418
97.051277	2216.505615
99.000771	3189.986084
99.825714	50.108772
114.011642	698.332642
115.038643	1670.46875
115.046219	104.16748
115.056564	53.54538
115.797958	12.696451
127.039291	1315.352295
141.02272	21463.15625
142.020569	636.251038
157.048065	639.134766
169.017731	43636.25
170.01442	877.548035
217.070892	1207.699219
218.091583	16.996346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228454
PEPMASS=604.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228454
SCANS=16971
164.078262	78.051689
188.045593	64.049789
200.046875	429.63736
219.099091	70.879662
295.131958	1022.18396
295.145782	72.712875
310.08136	51.646355
317.11731	160.815857
317.140411	28.961317
440.121155	42.211407
582.225586	136.936813
604.212524	53.351955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228455
PEPMASS=582.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228455
SCANS=16972
20.091232	11.0
22.576986	11.0
27.867113	11.0
41.456333	11.0
42.032715	11.0
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55.053585	103.0
80.049835	76.0
83.049469	115.0
90.418488	20.0
90.795227	11.0
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103.057106	122.0
106.005241	108.0
107.540497	11.0
121.065224	72.0
123.521111	11.0
128.083466	22.0
134.187347	11.0
136.062332	91.0
138.06842	92.0
144.474777	11.0
145.151398	11.0
164.084305	109.0
165.088165	250.0
176.0168	126.0
184.015503	99.0
200.047943	1234.914673
200.054092	103.085312
201.401077	13.0
202.07254	103.0
216.015717	11.0
216.255859	11.0
219.096771	117.0
224.116501	112.0
224.763565	11.0
254.060135	195.0
259.06131	78.0
261.308411	11.0
264.07547	64.0
275.122589	105.0
293.275848	11.0
295.13208	1183.486816
297.692688	11.0
300.054932	125.0
300.16922	57.0
302.382812	11.0
306.059113	110.0
319.597809	11.0
330.088196	117.0
348.122498	56.0
348.984558	11.0
351.877625	21.0
371.506317	51.0
375.096161	95.0
376.095459	507.0
377.088165	58.0
377.253082	41.694443
418.137634	339.0
419.112366	20.0
419.128448	75.0
426.683044	11.0
447.579315	11.0
459.230682	11.0
497.329102	12.0
507.177551	11.0
523.161743	11.0
540.178467	87.0
548.286865	11.0
555.592712	11.0
582.215515	472.562714
582.248718	72.0
611.003662	11.0
615.97522	11.0
640.340271	21.0
641.628601	11.0
680.749695	11.0
701.243408	11.0
721.889038	11.0
739.294128	20.0
776.948914	11.0
838.319153	11.0
859.994141	11.0
970.306335	11.0
1011.79718	11.0
1016.578857	11.0
1077.537964	11.0
1101.071533	11.0
1120.060303	11.0
1185.905884	11.0
1208.468872	11.0
1247.655518	11.0
1255.078247	11.0
1294.532837	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228456
PEPMASS=428.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228456
SCANS=16973
34.002342	20.0
39.300797	11.0
43.015926	11.0
60.884914	11.0
76.897278	20.0
78.636856	12.0
88.848221	11.0
99.971451	11.0
101.332848	11.0
126.181541	11.0
126.534645	11.0
176.362869	11.0
179.126831	11.0
185.471405	11.0
215.296112	11.0
218.413818	11.0
235.648315	11.0
244.280151	12.0
285.047455	116.0
309.083496	11.0
321.645142	11.0
321.757843	11.0
332.953613	11.0
333.274658	11.0
356.939575	11.0
379.18634	11.0
381.232086	11.0
392.451385	11.0
424.596283	11.0
428.105225	81.0
459.378784	11.0
469.65564	11.0
486.093994	11.0
491.329895	11.0
499.622406	11.0
516.301392	11.0
607.808838	11.0
613.101868	11.0
623.442932	11.0
727.131165	11.0
730.030884	11.0
734.961731	11.0
738.730591	11.0
794.470337	11.0
816.346252	11.0
852.934082	11.0
914.774414	11.0
970.24762	11.0
971.950867	11.0
1024.365601	11.0
1029.237305	11.0
1032.404053	11.0
1092.811035	11.0
1116.341919	20.0
1138.087891	11.0
1147.858032	11.0
1180.050171	11.0
1186.100586	21.0
1233.317383	11.0
1251.052979	11.0
1276.782349	20.0
1297.223999	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228457
PEPMASS=406.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cabotegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COC2Cn3cc(C(=O)NCc4c(F)cc(F)cc4)c(=O)c(O)c3C(=O)N12
INCHI=InChI=1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)
INCHIAUX=WCWSTNLSLKSJPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228457
SCANS=16974
33.675117	11.288515
53.002522	32.503445
58.065525	123.120178
70.065414	40.723957
86.061409	22.677591
95.058434	14.824342
95.087158	18.857229
100.075836	334.820618
101.02018	47.618855
107.029778	54.618229
120.007004	64.208267
127.011261	23.628405
127.035042	5891.699707
127.046722	58.944611
136.002609	216.538895
141.092957	12.465047
149.035782	69.605835
150.017975	70.559235
163.998978	30.925758
177.029755	58.53841
207.077866	16.3335
219.076508	45.956978
235.068237	165.752823
263.066284	3151.502686
263.087463	17.536148
281.069122	19.798832
281.076508	186.49118
363.103455	50.614235
363.112823	16.18107
363.117371	189.674347
386.107056	13.84927
406.119904	84.152412
406.12619	17.881193
407.127563	15.12664
718.533936	12.465047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228458
PEPMASS=488.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Zotatifin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(OC)c2c(c1)OC1(c3ccc(C#N)cc3)C(c3ccccc3)C(CN(C)C)C(O)C21O
INCHI=InChI=1S/C28H29N3O5/c1-31(2)16-20-23(18-8-6-5-7-9-18)28(19-12-10-17(15-29)11-13-19)27(33,25(20)32)24-21(36-28)14-22(34-3)30-26(24)35-4/h5-14,20,23,25,32-33H,16H2,1-4H3
INCHIAUX=QYCXWOACFWMQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228458
SCANS=16975
21.360693	39.40329
42.03397	271.767639
42.038822	59.413315
46.06543	250.959229
55.018547	150.116699
56.049049	195.063293
57.959187	47.809284
58.057301	48.48185
58.065197	18943.111328
58.074589	240.444305
59.062378	124.66713
68.050362	65.093376
68.997795	132.957748
69.03389	54.68116
72.045631	47.152748
77.038284	42.872658
79.017906	133.445847
79.049652	40.335632
80.049232	58.041931
81.032784	144.273712
82.028809	2765.461914
83.011864	87.41922
83.048729	705.338989
84.044724	43.015511
84.080589	540.991333
84.088776	57.016811
91.054192	992.578735
100.075653	180.648041
103.053268	265.587311
105.070328	58.707928
106.028702	197.431549
106.037445	68.218826
107.050812	72.820427
108.044319	176.094269
110.058815	235.314301
112.038857	170.265778
113.022797	673.769836
114.053162	46.998516
115.037621	90.119003
115.053734	759.413086
116.049133	465.2052
117.069748	3849.12915
119.084808	56.772499
123.031151	140.795639
124.075691	78.382614
125.024521	48.218304
125.047813	202.823639
127.040611	105.882378
129.069794	867.846863
130.028564	254.378357
131.049332	312.099182
131.084061	61.897041
136.039261	1855.37915
136.049683	42.508221
138.055099	1919.522583
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143.04483	51.42448
147.031281	41.270332
147.0811	55.779171
150.018616	51.782257
152.03598	52.562244
154.04924	88.052094
156.043945	108.964378
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160.111832	97.283997
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166.050079	147.313736
168.06546	20711.015625
168.080917	108.799202
174.128281	114.793945
177.038635	54.899792
177.072449	66.16494
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180.061371	38.519962
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204.081589	299.166595
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220.059113	282.087097
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230.094666	76.579895
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241.092087	42.507179
242.09726	353.44519
244.104431	94.247444
244.110809	59.391613
252.083801	36.421532
253.079422	41.20594
258.0914	109.812027
262.033936	61.468117
266.068054	89.872017
270.090302	486.761841
270.111298	170.235657
280.084808	48.960163
281.099976	106.742447
294.06131	50.013279
295.068146	44.112766
295.080688	51.514381
297.086365	104.921852
307.073944	332.891052
309.087982	2154.101807
309.106384	60.513557
315.151794	40.598564
367.106537	72.465271
372.142395	53.838882
393.123077	51.506794
395.136749	59.088612
397.154266	297.327911
407.132935	48.040897
413.152069	38.030113
425.140045	91.976089
425.150635	284.292755
425.155334	107.798256
425.170074	67.357483
443.158966	770.262451
452.190521	55.045536
470.206726	389.833893
488.198395	106.644333
488.217773	7971.383789
489.24469	48.450676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228459
PEPMASS=430.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD4573 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1CCCC(C(=O)Nc2ncc(Cl)c(-c3c4CC(C)(C)Cn4nc3)c2)C1
INCHI=InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)
INCHIAUX=AVIWDYSJSPOOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228459
SCANS=16976
43.0186	155.815353
44.01297	90.663879
53.038422	51.324341
55.046261	25.140755
55.054615	800.063232
56.049435	128.13826
60.044441	389.499786
72.045204	46.844681
79.053413	382.468445
81.069908	3816.205078
83.085449	3641.864258
83.097099	91.681221
84.081078	175.221985
91.053337	146.564774
98.095802	422.775604
108.080841	749.746033
109.064087	495.881989
109.069206	137.631882
114.778206	81.596512
126.072495	75.546043
126.091347	44568.0625
126.103951	399.729858
126.417908	17.950541
126.814445	12.37355
126.825302	16.890884
126.933487	20.290466
126.992027	50.694023
127.015648	26.119818
127.074638	265.253693
127.454254	19.82906
127.53051	36.515995
127.680565	17.763258
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140.106628	328.95163
168.101837	1670.595459
171.069855	80.603523
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207.04306	199.669083
246.078918	53.266529
263.088654	46.126831
263.106354	10496.138672
263.118408	114.063133
264.089874	51.447918
265.103424	2031.311768
273.089172	40.341621
287.107758	62.034561
289.085022	179.386673
305.119904	86.553062
353.155701	248.258789
370.179199	3120.085449
412.189972	978.534973
414.184052	286.223175
430.202271	296.552643
432.194031	101.789612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228461
PEPMASS=545.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228461
SCANS=16978
107.049973	37.299488
109.104576	38.900764
111.054848	123.46373
153.103424	31.500072
162.078217	48.567738
185.043854	13.928853
229.034683	19.999914
257.062561	144.520721
257.065308	94.835098
269.125885	62.786488
289.191071	33.406567
297.126587	29.571779
310.165131	81.196655
311.173157	2514.895264
311.192719	55.886532
313.205841	19.720217
396.147064	31.456053
431.167694	26.601616
473.205566	14.506855
473.221436	31.022923
473.228821	182.033569
502.183655	33.166508
502.193787	30.925293
544.760132	22.456129
545.24646	2663.460205
545.270996	52.57489
545.277588	28.840797
546.243774	197.424683
547.064819	10.652744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228462
PEPMASS=523.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=remogliflozin etabonate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O
INCHI=InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3
INCHIAUX=UAOCLDQAQNNEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228462
SCANS=16979
24.192818	24.289644
39.022736	101.405563
41.025742	52.069054
41.038673	244.606094
42.034359	120.842812
43.054398	536.271729
45.413326	28.267979
45.455891	15.597329
54.033379	94.616127
54.046185	79.885818
55.018101	95.900459
57.033089	10.562905
57.045303	280.413025
63.007782	116.582443
68.049133	218.488419
69.033607	161.900635
73.030067	107.146858
81.033684	132.302658
82.041573	129.139969
83.060211	341.705353
84.042885	45.871647
85.027199	154.903564
86.051811	59.235073
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111.60067	23.896626
111.812126	36.77594
111.827751	20.198891
111.848999	44.584785
111.96051	38.840733
112.008118	25.13102
112.097786	30.846899
112.23056	13.737268
112.261986	17.298967
112.349571	13.195285
112.455688	45.696964
112.626999	10.064667
112.703987	10.289856
112.761963	21.213867
112.876396	13.417721
113.622948	22.529871
113.815758	30.139486
127.038818	65.848328
149.0952	56.527542
153.065399	37.089355
153.077515	40.250408
153.09288	68.967934
153.102432	78663.398438
153.110336	55.36631
153.117355	713.549255
153.188126	34.742558
153.248062	29.373301
153.28746	31.762064
153.460815	92.936485
153.46843	55.341537
153.693954	20.123829
154.303833	23.868715
154.387253	15.658621
154.731995	18.328661
154.942642	69.056755
154.950638	43.024982
247.145737	321.496063
288.974762	48.702236
289.191132	40634.46875
289.212158	223.385071
289.230011	10.020465
289.642273	31.891441
290.294006	24.4527
290.839905	44.351341
291.323334	28.787077
291.34021	27.513762
291.574402	15.226999
296.975372	14.008489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228463
PEPMASS=423.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037479838 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O
INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3
INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228463
SCANS=16980
42.406147	53.579647
55.05476	760.356201
57.032978	245.44136
65.038528	647.265503
69.033211	1388.88269
69.038879	130.33075
71.049263	1310.878906
76.145805	15.706859
79.053955	1036.261108
81.03299	179.037613
83.048851	766.956848
90.965195	136.075226
91.01619	118.61615
91.028503	95.315262
91.039368	116.462013
91.054428	128214.179688
91.065773	2319.992188
91.316772	15.811947
91.322777	15.706859
91.331261	313.512177
91.337234	257.729645
91.457245	16.744469
91.574326	36.623894
91.643471	30.150442
91.766716	29.293142
91.801933	58.669247
91.815735	11.037611
91.830482	59.09071
91.909546	40.496681
91.920448	18.263275
91.995697	19.623894
92.190178	33.134956
92.198807	47.924778
92.437492	36.631638
92.458054	26.045355
92.540985	24.473452
92.907089	12.443584
99.044495	297.227905
101.059174	1064.647095
107.049049	1393.031616
110.02346	2366.603027
117.070168	664.502197
129.07074	162.038712
131.085281	113.827431
133.065552	356.168152
139.05069	2939.155518
217.097351	10209.066406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228464
PEPMASS=445.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037479838 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)n(Cc2ccccc2)c1=O
INCHI=InChI=1S/C24H26N2O5/c1-17-13-25(24(29)26(23(17)28)14-18-8-4-2-5-9-18)22-12-20(21(15-27)31-22)30-16-19-10-6-3-7-11-19/h2-11,13,20-22,27H,12,14-16H2,1H3
INCHIAUX=RKOYLANGNVFKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228464
SCANS=16981
32.845695	10.466012
239.078217	2056.75293
291.674988	10.533988
422.024078	10.466012
445.179443	154.748489
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228465
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228465
SCANS=16982
39.873569	57.766205
43.029221	472.033752
44.979828	365.247345
54.033897	1297.642822
69.045258	121.966629
70.994774	835.074158
71.06015	7211.296875
71.071732	62.033527
72.057571	52.219536
79.029343	49.422318
85.050842	213.486115
86.005852	437.254364
88.020935	189.164139
101.014969	57.517853
101.949875	528.822937
102.011864	681.3573
103.032379	180.589279
105.944344	152.382187
111.001839	105.108627
113.016777	10886.131836
113.028725	74.567436
114.013916	23.229429
114.025902	294.874298
115.013107	185.510071
119.959412	24.087788
138.01207	4516.192871
138.022278	45.804775
139.021072	60.913677
139.092178	17.424511
140.008011	230.03334
147.0047	1124.231934
155.03833	13401.305664
155.052048	163.805801
155.801926	18.11096
155.890289	26.005709
157.035294	326.882904
157.052765	195.327942
171.999985	458.417389
179.965088	109.776871
181.96019	13.083924
181.968124	13.570562
189.026413	18768.009766
189.038177	10.569655
189.04097	57.828243
189.708191	12.113647
189.832092	35.944416
189.926743	16.658117
190.035614	103.925385
190.16127	18.510389
190.799255	12.06805
191.003235	20.9727
191.014862	27.496244
191.02243	636.329651
242.050629	141.764801
242.057037	110.864334
259.077972	124.422256
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228466
PEPMASS=445.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228466
SCANS=16983
84.043137	59.60434
109.044746	2454.363037
125.033104	48.373375
253.09259	23.402725
361.131561	82.026497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228467
PEPMASS=517.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1
INCHI=InChI=1S/C24H22F2N4O5S/c1-29-11-4-5-18(29)15-33-24-27-22(30-12-10-16-13-17(25)8-9-19(16)30)14-23(28-24)34-20-6-2-3-7-21(20)35-36(26,31)32/h2-3,6-10,12-14,18H,4-5,11,15H2,1H3
INCHIAUX=HQPRSHPIEFQWIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228467
SCANS=16984
42.033955	311.088989
44.049988	396.483856
55.054634	913.580139
56.049259	453.295563
57.058044	147.961746
67.054245	141.345413
68.049072	132.518311
68.054665	76.432144
70.064919	10042.725586
70.073013	190.218536
80.049248	28.81918
81.056351	231.928909
82.065361	141.314194
83.073036	366.460815
84.082069	52.971176
90.340141	57.875896
96.080803	973.750671
97.965218	85.87719
98.034721	65.664383
98.054642	108.244553
98.067795	91.027031
98.082458	166.880615
98.096626	181154.625
98.108055	5742.712402
98.170448	31.265877
98.186943	41.250294
98.260803	53.780567
98.383614	591.71637
98.389824	508.592743
98.444603	36.524334
98.569473	20.209593
98.6278	21.105623
98.640533	23.291016
98.737137	16.821287
98.748215	29.306122
98.831703	24.36882
98.861115	29.861628
98.867249	20.44088
98.876808	30.255033
98.887924	20.316607
98.916275	21.615499
98.944481	41.215893
98.948929	29.030142
98.957344	35.709633
98.989693	51.084103
99.008957	24.114433
99.09211	247.873215
99.202759	22.493549
99.23008	17.019009
99.270569	21.819254
99.297211	12.012424
99.559402	15.478992
99.597931	36.08123
99.711967	33.132702
99.839424	35.86182
99.849754	22.25865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228468
PEPMASS=471.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LSZ-102 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(F)(F)c1c(-c2c(Oc3ccc(C=CC(=O)O)cc3)c3c(cc(O)cc3)s2)ccc(F)c1
INCHI=InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)
INCHIAUX=SJXNPGGVGZXKKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228468
SCANS=16985
45.032974	42.0
45.036137	131.0
45.466141	13.0
57.071095	200.0
60.588287	11.0
89.059479	121.0
101.039955	92.0
106.250557	157.0
106.33152	11.0
121.028305	61.0
121.043854	75.0
186.713196	54.0
241.037216	78.0
244.018799	101.0
254.056366	24.0
259.034729	129.0
259.049896	120.0
267.030273	92.0
273.018982	786.0
274.033417	47.0
274.101013	20.0
286.68454	11.0
287.023376	79.328667
287.033203	4249.668945
287.056946	15.0
288.026398	206.0
288.041229	6490.976562
288.125031	27.0
288.285004	28.0
288.292999	23.0
288.348999	50.0
288.402344	25.0
288.597076	13.0
288.613098	11.0
288.711823	31.0
289.411438	50.0
289.504974	13.0
290.015625	67.0
291.169556	39.0
292.924927	14.0
308.047852	93.0
380.83197	11.0
414.704407	25.0
433.073486	82.0
471.33313	92.0
513.220337	125.0
635.490417	11.0
687.525452	11.0
811.691833	11.0
1181.092896	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228469
PEPMASS=599.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1
INCHI=InChI=1S/C31H42N4O8/c32-19-31(35-17-16-24(33)34-30(35)39)26(42-29(38)22-14-8-3-9-15-22)25(41-28(37)21-12-6-2-7-13-21)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h16-17,20-23,25-26H,1-15,18H2,(H2,33,34,39)
INCHIAUX=LDMHGZNGHLJRGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228469
SCANS=16986
39.023289	559.357544
41.038662	937.87384
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162.054657	792.64032
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186.091431	1035.745605
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250.107315	1132.92688
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268.11676	190.924088
378.190704	1162.490479
379.193176	435.580078
488.263153	4214.768066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228470
PEPMASS=311.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLS001181978 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
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INCHIAUX=ASFQZUKBYFITHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228470
SCANS=16987
55.029896	133.551041
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177.089401	431.918152
179.104294	30895.316406
181.266449	60.793098
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228471
PEPMASS=542.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228471
SCANS=16988
42.033688	550.210205
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332.045288	73.208405
346.056915	48.753204
417.105225	80.425644
542.217834	109.952354
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228472
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228472
SCANS=16989
56.049328	1609.19165
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260.041931	1795.42688
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275.071289	15460.125977
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277.068512	3992.001221
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301.050293	25435.535156
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303.008087	74.297173
303.047333	8022.72998
434.100464	378.725983
436.101685	122.296242
451.129364	821.190002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228473
PEPMASS=294.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=HTCJUBZBSJQWBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228473
SCANS=16990
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294.171204	663.805542
673.122192	11.0
881.877258	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228474
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228474
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016228475
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228476
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228476
SCANS=16993
174.038696	339.583679
282.098022	173.73938
398.179993	1202.281372
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228477
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ZVKWJNRZLQTLAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228477
SCANS=16994
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385.110413	34.44772
403.121521	23372.109375
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404.488464	26.003056
404.506134	10.945526
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228478
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228478
SCANS=16995
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327.197632	54.639492
337.172089	159.955917
337.18042	247.371414
355.18988	84.032486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228479
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228479
SCANS=16996
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385.082214	378.736908
407.070984	85.847176
495.157623	31.088705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228480
PEPMASS=520.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228480
SCANS=16997
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00016228481
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361.195892	29.47942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228482
PEPMASS=532.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228482
SCANS=16999
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515.182678	62.098007
532.189209	17799.236328
532.276672	12.330088
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228483
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apixaban [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QNZCBYKSOIHPEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228483
SCANS=17000
199.089172	55.723179
482.156952	72.803375
482.180603	6707.749023
482.208191	54.518822
482.215424	16.985949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228486
PEPMASS=556.384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
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INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228486
SCANS=17003
164.067764	91.60804
370.211304	56.968445
439.301483	114.356926
457.314056	2066.73877
556.383118	500.052917
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228487
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
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INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228487
SCANS=17004
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516.387268	56.266308
534.399048	85.10128
700.916321	18.538366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228488
PEPMASS=573.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-820132 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
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INCHIAUX=OYUDYQMFVRHPIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228488
SCANS=17005
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016228489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228489
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228490
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1
INCHI=InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)
INCHIAUX=KJHKTHWMRKYKJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228490
SCANS=17007
72.081955	62.107502
85.076447	67.460587
86.096451	108.186867
91.053772	1587.118286
98.059502	81.341209
99.043335	75.517403
99.058281	23.243515
103.055283	206.168777
105.06987	886.883057
112.07679	38.373863
113.070366	340.00293
117.070259	1455.797119
120.0811	19367.056641
120.093407	230.512848
121.103195	15.533086
123.081017	477.519684
124.0849	85.769691
129.070328	772.186951
129.085587	43.361286
131.085541	1697.691162
134.094711	133.435333
135.080978	2096.04834
144.081055	132.758102
154.828476	68.554375
155.085785	379.169861
155.099426	154.620499
155.118057	125049.460938
155.125626	126.370872
155.133392	6882.11084
155.222733	372.480194
155.487427	253.642578
156.112488	242.069489
156.210922	13.735821
156.227921	19.068872
156.258469	27.738974
156.971542	17.529543
159.10199	65.51136
160.11084	68.587784
162.091797	112.466248
163.076218	185.041565
172.112625	494.171234
180.102982	639.075195
183.113113	10443.616211
183.133072	175.066025
189.118011	76.201973
199.125168	153.945511
200.107422	174.983643
233.130112	129.251755
250.160278	1469.619019
262.162262	189.79541
282.149902	70.098137
310.181305	1698.828125
312.165741	75.001259
385.234772	159.484619
412.228516	515.321899
429.252991	2807.137695
447.261871	348.940369
448.26355	96.61895
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228491
PEPMASS=651.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lopinavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(OCC(=O)NC(Cc2ccccc2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)c(C)ccc1
INCHI=InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)
INCHIAUX=KJHKTHWMRKYKJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228491
SCANS=17008
43.018158	41.997433
69.070404	32.475388
97.064049	69.811546
99.044853	38.489101
121.038048	144.047668
123.041763	71.980743
123.053108	65.123642
123.080421	110.586372
135.079025	44.017017
137.056442	34.620415
139.075378	37.892483
163.081299	116.5802
177.098526	181.88385
178.112091	59.459419
181.123306	52.676121
182.085205	16.446075
205.094574	61.375637
222.121674	147.846054
226.11937	83.333282
235.127808	45.120663
248.133514	54.35252
310.155731	43.570751
319.22403	30.24437
337.106079	122.355835
432.273102	10.248222
593.368896	30.808573
649.373413	32.231564
651.332153	27.410568
651.349854	750.04364
651.370667	45.635277
653.683105	14.477262
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228492
PEPMASS=338.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ufenamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
INCHI=InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3
INCHIAUX=JDLSRXWHEBFHNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228492
SCANS=17009
38.429073	11.0
41.039082	177.0
57.070251	278.0
83.027481	11.0
92.025925	99.0
96.105019	11.0
104.049004	151.0
109.100945	94.0
137.010483	124.0
140.0625	130.0
141.017654	112.0
146.326263	109.0
151.054642	90.0
167.072372	1233.303589
179.060867	108.0
179.067169	119.0
195.067902	797.0
196.05397	198.261688
214.063889	75.0
216.062714	214.0
238.081238	84.0
244.056519	710.0
245.488159	31.0
246.052002	116.0
250.673111	70.0
262.069336	87.0
264.020569	119.0
264.06308	18083.0
264.076721	126.0
264.084381	22.0
264.464813	26.0
264.988678	25.0
265.106293	116.0
265.236725	42.0
266.091736	40.0
266.219879	12.0
266.453125	23.0
267.695404	42.0
278.190796	11.0
282.07605	88.0
367.850861	11.0
416.023193	11.0
700.633606	11.0
885.518982	11.0
945.309448	11.0
1159.151733	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228493
PEPMASS=542.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saracatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1
INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228493
SCANS=17010
42.034256	45.595058
56.049789	103.893425
68.050903	40.628345
70.065315	1205.404053
82.064713	60.561794
84.080719	1675.647705
84.099083	45.434021
98.084023	308.132538
112.0998	173.539841
125.106041	18.770245
127.123222	7580.615723
127.137856	72.835579
128.119598	60.943653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228494
PEPMASS=573.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-820132 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
INCHI=InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)
INCHIAUX=OYUDYQMFVRHPIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228494
SCANS=17011
42.033188	44.550312
52.017185	36.923611
56.014072	107.099533
56.04961	216.000412
58.064751	61.090866
64.9785	72.265953
69.044044	43.827221
70.065018	601.101074
79.028488	64.484406
80.037277	134.464249
84.044846	90.143456
93.010406	66.174133
96.05571	1091.115601
97.039383	221.179428
105.069557	26.035248
122.035721	127.778305
123.019058	25.676741
124.051872	51.363937
124.086571	63.265831
135.055511	33.385475
137.024109	62.39418
146.059616	32.987595
149.023239	35.652126
160.027115	60.721264
180.070969	30.653042
180.077393	311.720642
185.035172	76.095787
187.05072	221.265381
200.036972	34.950729
213.029816	51.641182
214.061447	55.790443
215.043839	43.437794
215.049576	23.542774
227.04715	80.272705
231.044327	32.68185
242.061462	34.405327
242.091644	34.288532
243.041748	75.949127
269.048492	30.010984
270.088898	72.07785
272.105408	28.540876
283.066284	35.839554
285.089447	36.520626
292.082977	22.816626
298.082306	3243.334717
298.099823	43.122723
299.080139	75.014282
308.079742	47.172886
310.093567	192.942429
316.087341	31.119528
316.091797	303.13739
316.098541	141.828308
324.076202	45.879391
326.113922	39.237324
335.089874	26.649639
335.135498	25.397194
338.087372	187.843048
338.094818	97.265724
339.144073	53.669384
340.115845	137.138123
340.12912	6314.237305
340.154633	77.479866
340.180267	25.680277
342.122437	32.294155
344.122864	35.571663
352.137726	63.531467
354.083862	158.842316
356.096985	63.10994
358.14032	200.526596
363.1185	89.263588
366.117767	23.326027
366.124023	53.046249
367.170776	28.166328
368.162598	47.788578
377.138336	121.823105
380.121063	43.730545
380.135681	995.565063
380.155731	38.619884
380.167297	38.516804
381.134705	77.895866
393.131897	1143.197998
396.128021	231.184891
396.133179	159.11026
398.14444	66.126183
398.151306	41.618546
399.061127	54.587215
400.044312	214.219284
405.157806	24.714445
405.166138	115.601898
407.146576	87.871094
408.168671	135.773819
417.170258	69.291199
418.053558	201.761826
418.071472	27.836508
419.183929	255.566101
421.154968	39.410786
427.09198	107.419449
429.071594	76.587166
435.17749	2711.766113
439.091827	393.052856
439.138336	23.209373
442.087921	86.681549
446.091156	81.969582
457.101715	1953.175537
457.134918	73.501755
459.12149	29.876715
460.101257	53.818108
463.211731	84.463028
464.220123	30.87664
469.129303	43.895744
469.138123	68.960617
475.098877	26.040056
475.104248	23.894497
475.113556	293.851044
481.138214	599.309387
482.124542	24.485449
482.132263	72.993904
485.132599	1597.670532
487.136261	23.344446
488.148285	30.938885
489.126038	28.226925
497.164307	35.306618
497.172333	94.738197
499.149933	2672.295898
503.126953	63.154808
503.144806	690.204651
504.151428	47.82468
513.165771	463.85199
513.200256	25.759493
517.146851	119.413719
517.16095	181.748505
517.16748	104.826736
527.180298	5012.228516
527.202881	109.786186
527.238953	48.892506
528.186646	38.329079
529.178772	103.588486
529.194946	56.416729
531.177002	283.9487
545.191345	1332.528442
546.186646	41.795383
555.189209	55.515018
555.212036	1936.577148
557.214539	86.941216
573.201477	46.073578
573.222839	955.387756
573.252869	22.816387
575.218018	43.893383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228495
PEPMASS=517.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1
INCHI=InChI=1S/C24H22F2N4O5S/c1-29-11-4-5-18(29)15-33-24-27-22(30-12-10-16-13-17(25)8-9-19(16)30)14-23(28-24)34-20-6-2-3-7-21(20)35-36(26,31)32/h2-3,6-10,12-14,18H,4-5,11,15H2,1H3
INCHIAUX=HQPRSHPIEFQWIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228495
SCANS=17012
41.039619	72.76841
42.034431	139.583008
44.050255	283.3685
55.054398	848.9599
56.049606	610.857971
67.05555	129.696701
70.065117	8925.753906
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80.047768	42.853935
83.071877	290.078583
90.084457	65.176666
96.080833	1221.279785
96.086327	39.320103
97.920456	92.381721
98.025078	59.401855
98.077095	99.927177
98.084938	121.169174
98.096703	138820.015625
98.108597	3867.627197
98.183197	56.683212
98.188934	33.579288
98.345352	11.125131
98.383987	323.096863
98.39035	296.910645
98.54586	17.311827
98.593475	16.359623
98.714172	21.83882
98.73996	35.367374
98.771393	18.243879
98.783684	27.521093
98.792038	37.0672
98.811302	34.325874
98.817078	20.634829
98.856956	22.423317
98.877373	28.628283
98.890312	24.971529
98.942001	32.048878
99.075348	20.512211
99.093719	212.856277
99.235817	16.159193
99.274689	36.785645
99.296509	19.109329
99.317787	11.730334
99.36673	19.086237
99.415176	11.393682
99.585411	26.987104
99.680786	28.404123
99.717323	13.231507
99.801094	25.056501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228496
PEPMASS=599.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1
INCHI=InChI=1S/C31H42N4O8/c32-19-31(35-17-16-24(33)34-30(35)39)26(42-29(38)22-14-8-3-9-15-22)25(41-28(37)21-12-6-2-7-13-21)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h16-17,20-23,25-26H,1-15,18H2,(H2,33,34,39)
INCHIAUX=LDMHGZNGHLJRGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228496
SCANS=17013
39.022911	1028.4104
41.039032	718.411438
53.038986	637.286682
54.042217	203.266083
55.026226	201.725723
55.054726	80378.640625
55.06308	4472.098633
55.097961	204.909729
55.117363	542.71283
55.124317	320.449249
55.269451	314.030579
55.27412	249.134415
67.017776	4016.676758
67.054306	456.823059
69.044525	1004.160767
69.069473	382.480927
79.053902	1555.324463
81.070198	19908.791016
81.0802	286.431427
82.959297	174.745209
82.970146	182.386444
82.989235	309.380219
83.031708	277.628326
83.057091	407.886536
83.062912	311.633942
83.068115	415.379395
83.075203	556.054138
83.086533	771358.625
83.096725	20414.398438
83.13929	312.55957
83.163513	1328.204468
83.17041	787.343018
83.343224	334.929016
83.350075	2629.171631
83.355965	381.654327
93.033257	236.272217
93.06955	842.531494
94.028725	736.856506
94.03981	939.79895
95.023766	2094.546631
95.085304	417.308807
96.045616	205.303894
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99.044487	562.525452
105.071167	485.724396
106.063889	310.632141
107.049408	396.021729
107.084755	681.576965
108.045151	327.229279
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110.023743	848.922974
110.07151	187.645035
111.080688	13107.359375
111.092484	349.243805
112.033508	381.945587
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112.063789	25898.201172
112.113091	224.189621
112.141113	1190.077148
112.1492	695.72821
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112.364204	495.020508
113.04583	526.605835
116.048912	362.118439
119.087296	292.074554
121.101456	785.309814
122.024055	74805.375
122.037064	3252.524902
122.104973	171.938278
122.11879	372.121643
124.039619	1148.915039
129.070435	170.232788
129.09111	2932.293213
131.085464	2100.856201
132.090042	204.483902
134.061783	234.976379
135.07991	574.070862
136.039322	5128.966797
141.070419	608.035522
144.044556	174.747772
145.063889	170.671707
148.037704	423.862915
148.077606	211.14769
148.11232	1453.473022
149.096191	3006.828369
150.053818	192.865982
150.103622	394.871765
158.059967	396.781525
158.096527	973.167297
159.080322	1233.226074
162.05545	1054.319214
169.064545	250.043579
176.070831	253.640686
176.107285	1041.921021
177.090271	1507.544678
177.106049	173.698105
178.091797	198.047226
186.089844	608.382874
187.074524	409.953918
204.102036	2822.172852
205.10611	352.467255
212.058289	370.794342
232.096924	775.266724
250.108215	542.843079
268.118927	185.751434
378.19223	802.022461
488.263489	1207.589722
489.270538	497.586823
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228497
PEPMASS=360.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228497
SCANS=17014
155.039841	88.34182
193.981949	135.263504
211.007935	191.835617
239.039993	744.931763
264.037903	53.0844
281.061096	919.171936
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228498
PEPMASS=338.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228498
SCANS=17015
43.028927	527.151306
44.979591	126.786743
54.034061	1917.225708
68.02523	147.9599
69.0448	394.783081
70.994781	1378.263184
71.060371	9024.307617
71.068695	175.347931
71.839767	20.028471
72.057701	81.05748
85.050194	423.060364
86.005859	717.797913
101.950928	239.094971
102.011795	809.942078
111.000992	175.131363
113.016876	14434.541016
113.029022	125.07077
115.012794	156.925964
133.005692	81.970306
138.01152	6304.891113
138.032013	62.014034
139.020081	199.054153
147.004807	1366.467163
150.034012	72.099075
155.038544	16761.951172
155.053574	79.377441
156.033508	192.174469
157.034821	242.730942
157.054031	80.152512
171.999588	651.920593
188.993546	109.770119
189.026184	22609.703125
189.042282	122.385887
189.763916	10.443903
189.88855	18.48839
189.91832	29.615139
190.290909	15.841079
191.022171	547.43573
259.080933	161.60849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228499
PEPMASS=451.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 766994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1
INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)
INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228499
SCANS=17016
23.959484	84.0
43.960522	66.0
45.033329	100.0
56.049847	1170.753418
58.066055	658.887146
67.819595	48.0
70.064995	485.0
70.069107	165.0
71.049339	84.0
74.060371	938.0
82.066254	104.0
84.80777	119.0
85.050934	114.0
85.056267	191.0
86.060631	1846.221436
87.061539	79.0
88.075211	713.0
89.040825	130.0
91.052864	128.0
92.080849	45.0
97.076645	130.0
98.059723	559.152954
100.075233	126.0
106.053894	124.0
106.0653	2166.0
107.054199	31.0
111.054794	204.0
113.069443	83.0
114.016678	64.0
115.087463	98.0
117.101242	113.0
122.999428	299.0
124.010506	104.0
134.049255	110.0
134.060379	4703.108887
141.066452	514.0
144.088135	131.0
151.086823	202.0
154.040817	105.0
158.776459	81.0
158.885315	41.0
158.96254	88.0
158.976425	35142.929688
158.984329	56.0
159.628586	64.0
159.7556	111.0
160.001862	77.0
160.039612	132.0
160.081329	45.0
160.087296	31.0
160.381714	37.0
160.387009	33.0
160.594437	29.0
160.936951	94.0
160.973419	8996.584961
160.984238	466.317078
161.225998	41.0
161.599136	45.0
161.617096	29.0
161.704727	39.0
161.720947	33.0
162.268677	39.0
163.531555	53.0
165.600754	31.0
179.053284	82.0
186.991028	90.0
202.018936	186.0
204.015091	96.0
214.014374	76.0
216.015701	75.0
223.653534	118.0
231.918915	86.0
232.028793	611.0
232.038513	69.0
234.026108	91.0
235.923248	35.0
239.096512	68.0
246.03952	148.844772
246.047333	149.155228
247.140945	93.0
248.033081	64.0
248.040512	83.0
254.445862	44.0
256.029755	208.0
258.033508	87.0
258.043579	3418.082031
258.063385	291.171234
260.027924	154.0
269.524414	108.0
273.055542	62.0
274.958618	34.0
275.071259	8642.65332
275.101868	53.0
277.019897	50.0
277.054901	164.0
277.069366	1719.0
280.178833	48.0
299.036682	224.0
301.035339	96.0
301.051239	11203.631836
301.07077	56.0
301.978943	90.0
302.042358	157.562454
302.063019	211.869019
302.227356	40.0
302.61792	57.0
302.667114	56.0
302.79007	29.0
303.025177	103.0
303.04715	2894.09668
306.320374	30.0
434.105957	276.327271
436.07135	46.0
436.097595	102.0
451.128601	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228500
PEPMASS=627.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O
INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)
INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228500
SCANS=17017
43.018768	161.216232
43.054035	68.523293
55.054199	390.823425
57.032993	27.846483
59.047901	31.731798
61.010616	679.74115
71.048439	350.441376
73.065117	1497.962769
83.014282	66.228951
83.04892	667.882996
85.028229	1050.183716
87.044411	160.743271
89.006424	73.26358
91.001099	44.059757
91.008263	22.204763
91.044685	33.016163
91.054276	10463.119141
91.061951	170.069611
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95.049156	46.687805
98.000694	237.137573
99.044098	539.512085
101.059181	591.856567
103.021141	1417.733032
103.676796	12.381771
105.019318	28.192528
106.064087	187.14917
108.080421	162.473434
109.860008	17.077026
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110.014442	34.828835
110.03537	39.46331
111.003166	15.52403
111.04409	1561.555542
111.056236	41.818268
112.004578	144.709641
115.057472	52.599583
128.041931	66.60614
129.055038	679.360046
129.067627	28.086174
131.05278	3996.078125
131.06131	90.815186
131.069992	18.306078
131.085632	13.174662
133.049301	195.939514
135.030518	796.971985
143.053421	65.382477
145.066467	149.13736
147.080383	36.778301
152.056625	18081.34375
152.072098	83.63826
152.084427	36.125797
152.776215	19.227438
153.049881	152.184753
153.07431	12.438066
153.262222	19.890081
153.416626	24.55258
160.993835	12.650419
161.00354	52.954903
161.062958	14659.993164
161.074081	30.796587
161.083786	16.185192
162.038925	20.740215
163.058731	555.811218
164.01091	84.053947
186.029526	133.01239
188.047119	5370.987305
189.045227	55.606052
189.060806	25.049417
201.090408	33.128735
208.039185	54.148712
208.084152	61.099281
224.032181	59.27919
229.105667	48.709282
242.056534	766.075745
244.061966	62.223217
280.098755	35.519264
298.073822	31.837673
298.083435	1463.432129
299.093781	39.484516
312.110779	65.72007
316.076965	29.769785
316.094543	9703.133789
316.117859	71.010643
317.120758	25.02561
317.127777	20.288837
317.951996	13.444693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228501
PEPMASS=649.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O
INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)
INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228501
SCANS=17018
73.066429	183.112381
131.052155	153.364868
161.064148	298.809479
169.048126	190.713074
174.036652	362.939789
210.028885	170.746994
320.097778	138.993744
338.079681	348.490112
382.051025	300.611755
489.127625	1319.501465
498.128143	65.494865
649.179016	976.687134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228502
PEPMASS=473.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228502
SCANS=17019
43.018002	150.18959
79.055008	86.650291
91.054443	260.130829
93.070969	144.6586
95.085991	108.857513
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105.070053	81.149361
107.085503	173.840729
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109.101707	51.673042
110.984245	71.963844
119.084969	376.719055
121.064537	564.971252
121.101753	145.759003
125.096817	39.85817
129.068802	130.24054
131.084839	240.901733
133.101715	135.431442
135.082626	260.498322
138.978836	71.844055
143.085037	98.66684
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210.137085	103.404495
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221.095963	96.920952
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304.142334	31.883076
309.185699	64.117683
319.171722	205.197403
325.180054	31.850897
337.182892	11.537588
338.18869	37.347775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228503
PEPMASS=495.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228503
SCANS=17020
319.162964	36.440636
397.177734	100.363098
415.191833	70.309654
457.136414	31.151903
495.154419	272.965057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228504
PEPMASS=560.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4069270 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31)
INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228504
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228504
SCANS=17021
145.996811	243.149796
154.083374	227.549835
188.045792	133.49118
216.039413	68.781471
224.067123	50.359413
310.078827	280.892883
382.100311	203.098969
439.103821	54.290726
448.093872	19.224159
473.082397	105.522675
490.1362	438.487823
533.142029	186.763748
560.153442	109.820045
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228505
PEPMASS=538.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4069270 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31)
INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228505
SCANS=17022
44.050125	135.123779
67.017853	1208.588257
81.043037	212.174744
85.027756	121.456337
94.02739	116.567947
94.039619	526.051331
95.024117	1033.842041
96.008133	87.607887
106.005058	75.701569
111.043449	108.309448
112.021072	77.324654
112.05056	46487.128906
112.063393	455.773407
112.455162	54.996513
112.605049	48.191097
112.618637	26.941137
112.870491	47.275944
122.02346	4768.254883
124.015457	426.591309
124.037842	18.477348
136.048553	70.003418
138.06636	46.324257
159.043732	113.816666
164.026016	64.329689
166.060944	901.602356
169.001404	66.716301
183.020859	162.577103
200.04718	6012.259766
200.059021	158.5495
206.053192	184.957581
224.066895	93.163017
228.039825	90.008919
236.046829	115.601601
246.052307	2448.912354
251.068619	92.525513
251.077621	3194.42334
266.057251	150.809921
268.048218	426.449127
278.020996	702.37323
288.098816	189.619431
294.052124	255.793716
321.06427	1733.985474
339.076111	187.641388
362.05249	50.064678
385.081055	152.243759
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228506
PEPMASS=520.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228506
SCANS=17023
39.02235	29.783649
39.023449	127.359489
41.038712	703.800232
43.054577	1178.56311
55.055161	34.72678
59.049679	214.907028
63.007645	93.363777
64.979172	98.89122
94.990494	230.380173
113.000374	485.0578
119.035355	82.807724
134.068115	58.071976
135.056015	125.939697
136.055252	33.678749
136.062531	2523.112793
148.060333	218.828506
149.079147	40.581272
153.033371	82.604706
159.065826	1107.767456
176.09317	13608.413086
176.992508	26.859606
177.088837	160.075821
188.091644	319.59726
190.106949	148.617676
206.103271	7622.360352
206.130798	64.976913
207.324432	10.835641
207.502563	12.135515
218.141907	93.581932
228.052505	41.815468
240.065201	1122.809326
248.151398	194.214951
252.065735	316.86499
264.145264	20.972416
269.866608	54.117123
270.074768	36458.28125
270.087311	103.710083
270.095245	200.084122
270.4552	22.430048
271.33725	31.938305
271.761505	17.6171
272.213562	23.241932
274.238312	12.792351
282.075775	314.759827
282.10965	50.655048
282.115753	134.849228
288.063416	91.311752
288.085724	16060.387695
288.105377	103.356758
288.114532	26.520943
289.103088	29.801424
289.114136	123.628464
300.074402	166.5065
300.086304	3558.485107
312.122101	1283.354614
312.137726	153.29953
330.132385	1164.067383
342.131439	32.61665
344.075958	1332.26062
345.073792	90.982719
374.121552	136.05513
386.123169	106.678619
404.135803	307.138855
520.172974	35.271286
521.177551	141.580002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228507
PEPMASS=542.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228507
SCANS=17024
176.093796	233.464905
206.103455	526.541077
228.085617	89.449257
292.056915	4084.773438
292.069	32.627174
292.078125	10.03074
293.051971	180.950058
310.057037	16.015696
310.067383	1250.352417
542.162964	43.861378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228508
PEPMASS=532.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228508
SCANS=17025
84.081795	99.0
109.793449	11.0
119.060493	61.0
152.101547	93.0
167.014496	122.0
257.161316	79.0
270.172485	235.0
284.186096	335.0
301.213379	133.0
456.206696	84.0
465.566681	11.0
515.160217	11.0
532.172974	318.0
532.188354	331.0
532.20929	97.367348
534.176025	53.0
536.774597	51.0
548.949219	11.0
1170.85376	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228510
PEPMASS=434.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL288920 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228510
SCANS=17027
65.0383	37.552589
91.054146	1957.689575
174.091675	217.337006
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228511
PEPMASS=534.403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)
INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228511
SCANS=17028
41.039337	96.525871
42.033749	107.251106
43.038101	66.20343
43.054276	73.252502
44.049892	4451.283691
44.056828	32.251472
57.069584	79.143784
58.064667	121.418571
60.044247	111.738266
68.049118	42.603127
69.069817	697.542175
70.065163	113.583458
71.085983	88.962494
74.06089	71.222656
84.081253	33.292095
85.041344	49.033546
86.086029	93.702522
86.096558	30597.636719
86.107567	241.964127
86.111588	20.123974
86.193596	24.151808
86.90773	11.997598
87.055428	64.556557
87.092903	71.712196
88.039436	173.902466
88.113068	278.097351
91.054314	633.645874
100.112053	1749.391113
101.106613	62.43898
103.053299	111.764984
105.069466	290.784576
114.091011	164.963364
114.127365	465.928223
115.054893	59.294987
117.069901	299.47348
119.084618	212.507446
120.081001	2966.949951
128.063278	56.223797
129.069901	2079.737061
130.123352	53.430744
131.085526	1036.77832
134.09668	717.084412
139.123169	62.349182
141.100922	39.557465
144.094269	77.796844
145.08757	65.234657
146.09581	1452.755005
148.075409	190.817307
153.103424	98.997238
157.133698	7217.965332
157.150681	16.566416
158.13205	156.875763
160.112259	570.90271
164.106689	1372.949341
171.110977	21.107918
184.143677	272.094604
185.128815	638.135559
192.102203	865.187256
202.152893	51.485798
203.141418	315.419403
216.1745	4281.823242
216.183777	91.788597
231.113556	88.950424
232.16806	246.204849
233.201691	544.878357
234.184326	608.827454
251.189835	70.50853
251.211899	11459.841797
251.227722	66.653587
251.235291	13.433083
252.207993	21.951141
252.233521	67.627792
253.21196	68.120995
259.178589	70.198578
261.196442	277.963959
263.139404	138.975021
277.18576	56.012192
277.192596	996.198914
294.218323	89.00296
304.237427	165.175369
317.18634	282.559479
346.283081	172.554092
348.216553	51.623539
348.228851	5664.842285
348.244568	24.741636
348.249725	95.326477
364.295776	1689.739624
374.279266	159.237442
386.281128	410.671539
390.275055	68.361053
417.322357	1987.995972
435.196106	55.863483
435.33313	18145.744141
435.354706	218.467438
436.37439	51.391659
437.234406	31.294678
534.400513	34.583576
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228512
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228512
SCANS=17029
43.018002	48.035992
44.013023	42.109299
53.037941	83.989754
68.994812	128.82431
80.049438	77.628258
126.010178	85.265808
140.049301	70.323914
151.006683	139.884216
155.060043	56.683769
163.018585	47.723278
165.042114	96.743629
166.064789	142.46846
167.072708	163.061066
178.999405	257.009644
188.024811	72.758553
195.049789	45.571323
201.033676	176.045456
204.037521	65.27594
211.087204	46.029797
216.001846	43.101673
216.057724	64.247391
218.024628	190.433456
219.050735	51.899265
222.053467	78.74662
224.010056	55.722736
228.045074	49.342484
228.997375	173.778122
231.03186	457.996918
232.022736	36.527164
235.05838	82.548698
237.01442	106.208138
237.072739	52.733742
244.01416	75.303978
245.046265	323.630249
249.00354	2926.422607
250.02066	57.532513
256.014862	60.331108
263.057343	83.342094
272.045441	116.529602
278.018097	178.934067
280.012207	77.812691
298.025879	257.850861
315.050964	770.903076
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228513
PEPMASS=542.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Saracatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(CCOc2cc3c(c(OC4CCOCC4)c2)c(Nc2c(Cl)ccc4c2OCO4)ncn3)CC1
INCHI=InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
INCHIAUX=OUKYUETWWIPKQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228513
SCANS=17030
42.033707	60.144642
56.050373	72.556023
57.586685	14.47074
58.064678	98.062943
70.064774	1461.644043
84.08065	1763.636597
98.084198	217.565872
98.759262	21.155256
112.099983	152.000153
126.848358	19.652
127.123024	8125.788086
127.136131	34.624866
358.056	23.150736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228514
PEPMASS=517.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCCC1COc1nc(Oc2ccccc2OS(=O)(=O)F)cc(-n2ccc3cc(F)ccc32)n1
INCHI=InChI=1S/C24H22F2N4O5S/c1-29-11-4-5-18(29)15-33-24-27-22(30-12-10-16-13-17(25)8-9-19(16)30)14-23(28-24)34-20-6-2-3-7-21(20)35-36(26,31)32/h2-3,6-10,12-14,18H,4-5,11,15H2,1H3
INCHIAUX=HQPRSHPIEFQWIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228514
SCANS=17031
41.039192	65.906662
42.034309	290.780914
44.050037	258.868591
55.054508	986.894226
56.04953	382.14859
68.051987	115.098801
69.070404	339.637573
70.065208	10379.863281
70.076027	70.615334
81.057671	90.375481
82.06366	108.399178
83.071037	124.777313
96.081055	1327.102905
97.88134	68.304375
97.94117	24.102589
98.058372	122.323418
98.067436	36.442581
98.079704	121.516815
98.08651	211.84256
98.096779	166470.796875
98.108475	5107.291992
98.182388	87.247719
98.255913	44.765049
98.311447	28.578259
98.318459	40.337662
98.383934	455.358124
98.390182	467.596558
98.506378	41.215099
98.567459	17.842154
98.617378	32.482792
98.624489	33.588444
98.637192	74.5961
98.67012	22.409695
98.694748	31.916384
98.709076	22.175888
98.716629	37.55582
98.828003	30.325544
98.838051	34.758804
98.846428	11.413487
98.89032	40.152321
98.930557	15.439783
98.982735	52.217361
99.091866	196.934296
99.378731	21.628654
99.653313	32.98003
99.736809	10.288862
99.974586	20.545702
100.050598	16.103855
100.326981	26.231543
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228515
PEPMASS=599.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)C2CCCCC2)C(OC(=O)C2CCCCC2)C1OC(=O)C1CCCCC1
INCHI=InChI=1S/C31H42N4O8/c32-19-31(35-17-16-24(33)34-30(35)39)26(42-29(38)22-14-8-3-9-15-22)25(41-28(37)21-12-6-2-7-13-21)23(43-31)18-40-27(36)20-10-4-1-5-11-20/h16-17,20-23,25-26H,1-15,18H2,(H2,33,34,39)
INCHIAUX=LDMHGZNGHLJRGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228515
SCANS=17032
39.022701	80.0
39.277225	11.0
40.996536	26.0
41.057903	59.0
42.096348	21.0
46.7076	42.0
54.544388	123.0
55.054741	1082.409058
55.746853	12.0
60.285931	135.0
61.08242	74.0
69.04348	115.0
69.070885	54.0
81.067642	65.0
81.071884	117.0
83.063797	123.0
83.085297	15391.0
83.096725	144.0
83.131088	16.0
83.258583	37.0
83.265755	52.0
83.350327	13.0
83.66433	76.0
83.827065	21.0
83.84288	29.0
83.952217	36.0
83.956535	30.0
84.055862	24.0
84.195595	35.0
85.127701	12.0
91.064804	131.0
93.070602	64.0
94.039803	54.0
94.67141	56.0
95.023964	218.0
99.081467	66.0
107.049179	132.0
108.212578	94.0
109.064514	168.0
109.099907	106.0
110.023819	104.0
111.079407	1450.071533
112.037865	95.0
112.05088	17611.8125
112.062515	259.0
112.140732	60.0
112.357552	41.0
112.637146	23.0
112.837257	41.0
112.892319	29.0
113.047569	179.0
113.222977	37.0
114.219528	26.0
117.05349	104.0
119.086037	104.0
121.911736	119.0
121.998459	80.0
122.024033	3419.068604
122.029045	123.93145
125.040886	96.0
129.071396	140.0
129.090576	199.0
130.065872	49.0
131.085556	246.0
135.080307	68.0
136.040741	226.0
136.076981	77.0
141.070541	60.0
147.045975	141.0
148.076218	96.0
148.110626	178.0
149.095856	165.0
150.922165	11.0
158.098267	68.0
159.082748	165.0
162.05658	78.0
169.062592	95.0
176.070938	118.0
177.090103	217.0
179.429611	20.0
186.090027	82.0
187.072586	67.0
204.10054	314.0
205.361023	24.0
205.991699	12.0
206.048065	63.0
213.281998	11.0
214.540817	11.0
215.581894	11.0
223.888412	11.0
233.154648	82.0
235.976227	11.0
250.100174	123.0
268.120758	107.0
323.187622	96.0
324.770721	24.0
333.277374	78.0
343.991058	20.0
386.191345	59.0
488.264038	197.656631
488.291779	83.0
525.664917	20.0
532.333313	66.0
533.791077	20.0
908.865417	20.0
1109.332275	156.0
1120.665527	95.0
1151.021729	92.0
1295.800903	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228516
PEPMASS=291.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-Azaadenosine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2nnn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)
INCHIAUX=OAUKGFJQZRGECT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228516
SCANS=17033
23.713394	11.0
25.590847	11.0
30.848082	11.0
34.017056	11.0
39.300854	11.0
40.77961	11.0
55.69175	11.0
56.189823	12.0
58.771229	11.0
76.319931	11.0
76.908318	11.0
85.417763	11.0
88.510994	11.0
91.001869	104.0
107.19548	11.0
113.785202	11.0
114.416	11.0
118.798271	11.0
119.381012	11.0
120.571472	11.0
124.22731	20.0
142.36438	11.0
149.497726	11.0
160.166702	11.0
165.109894	11.0
167.036758	11.0
172.578888	11.0
216.801208	11.0
241.157837	11.0
248.639328	11.0
305.372437	11.0
309.790619	11.0
343.350494	11.0
347.88208	11.0
370.804169	11.0
383.738403	11.0
407.895935	11.0
429.165131	11.0
446.582916	11.0
468.811768	11.0
474.610718	11.0
478.02478	11.0
481.051392	11.0
494.985046	11.0
510.763275	11.0
515.231262	11.0
576.592896	11.0
594.117554	11.0
616.248047	11.0
649.129639	20.0
711.46167	11.0
740.387817	11.0
748.186218	11.0
805.184082	11.0
853.576599	11.0
856.644531	11.0
872.957703	11.0
882.785828	11.0
895.543152	11.0
934.383362	11.0
1000.737244	11.0
1021.031006	11.0
1052.994873	11.0
1141.906738	11.0
1156.666138	11.0
1160.472412	11.0
1228.359253	11.0
1252.721069	11.0
1263.707275	11.0
1268.42395	11.0
1289.723755	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228517
PEPMASS=338.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228517
SCANS=17034
43.029022	412.372498
44.979527	219.403778
54.033978	1697.250488
69.044273	422.855804
70.994926	1862.498535
71.060295	9982.416992
71.070229	105.202904
71.074738	96.028687
71.82724	24.865173
85.051605	397.10141
86.005486	901.942749
101.949959	263.543182
102.011917	336.864777
103.032928	149.187881
110.999939	129.96759
113.016685	13807.220703
113.029037	202.702026
114.015923	569.429382
114.113602	46.801449
133.005539	84.991669
138.011307	7440.144043
139.009445	158.160522
147.004089	1460.804077
147.013184	43.905151
148.999268	69.37294
155.01062	75.358986
155.038361	17442.742188
155.051804	66.84211
157.034714	287.443481
171.999252	949.240723
179.960205	77.099129
188.94577	50.312088
189.015259	88.685143
189.026291	24232.390625
189.044022	59.676735
190.40036	15.235386
190.488205	26.362593
191.020706	617.708252
242.054642	236.873688
259.078888	91.613701
260.082916	39.591225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228518
PEPMASS=360.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=famotidine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
INCHI=InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
INCHIAUX=XUFQPHANEAPEMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228518
SCANS=17035
138.0112	59.125626
193.985077	58.654411
239.038132	207.587952
281.060944	163.078918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228519
PEPMASS=451.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GW 766994 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3cc(Cl)c(Cl)cc3)CCO2)cc1
INCHI=InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)
INCHIAUX=GPLUUMAKBFSDIE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228519
SCANS=17036
31.530348	10.538178
44.049423	110.2649
54.2103	80.7351
56.04969	1003.430969
58.065517	283.683533
70.064461	100.236435
74.061142	562.798035
86.059639	1630.559326
88.075661	389.582397
89.038513	60.763561
91.054832	167.418625
98.060059	1192.479248
106.064865	2081.961426
111.055153	161.629272
122.99971	206.30542
125.015488	163.193237
132.040878	63.279636
134.060028	3786.858887
141.065613	358.2612
143.081772	169.844009
151.086334	687.059082
158.976196	37031.925781
159.804474	54.82518
159.932236	30.988947
160.144684	35.694576
160.940887	43.076355
160.973373	9277.34668
161.336685	25.240122
163.379944	10.538178
166.043747	89.31279
177.063782	183.424973
188.002014	198.370728
232.029251	906.588745
234.025726	222.384445
239.093979	87.552917
244.02887	233.285995
246.043259	464.15152
256.028168	304.202271
258.043854	3702.621338
260.042114	1367.050659
275.070923	8404.695312
276.908478	11.076356
277.067993	2300.921631
301.050659	14122.106445
301.06897	29.91259
303.047241	4086.140869
451.130554	354.641724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228521
PEPMASS=627.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O
INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)
INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228521
SCANS=17038
26.339695	45.717064
43.017952	420.300537
55.054153	282.545776
57.033466	238.532867
58.995922	95.61792
61.010269	645.973694
65.038704	98.516968
69.034348	96.01606
71.049332	407.016907
73.065002	2431.701172
83.04908	804.817627
85.028633	1685.08252
91.001404	41.617611
91.027557	50.443439
91.054382	13005.176758
91.064468	207.279556
91.835106	22.275675
98.000893	209.996689
99.044128	635.046814
101.060432	1115.360962
103.021477	1688.941406
105.07032	61.724625
106.065605	301.907898
108.079521	235.311615
110.00042	7761.353027
111.043861	1420.755615
129.054047	850.991394
131.052765	4384.791016
131.068085	57.413918
133.067368	85.908417
135.02948	787.177673
142.605988	56.117592
143.051086	50.395004
145.06752	246.621429
152.056412	21521.183594
152.415405	15.323821
152.423157	19.448338
153.051971	381.394348
153.59938	24.649849
161.062881	15229.112305
161.077484	40.309406
161.33049	15.507291
161.452759	12.205372
161.464172	43.903694
162.326584	20.995031
163.059341	715.064331
163.065063	90.046356
164.007919	166.545639
178.022217	43.13924
188.047058	6317.403809
188.065765	193.820023
201.089371	91.524605
229.106583	110.053726
242.057465	397.345734
242.065643	141.228424
298.079987	153.372177
298.086914	708.759216
316.094635	11225.926758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228522
PEPMASS=649.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(C)(O)C1O
INCHI=InChI=1S/C25H35N6O9PS/c1-24(2,13-32)22(35)42-10-9-38-41(37,28-11-15-7-5-4-6-8-15)39-12-16-18(33)25(3,36)21(40-16)31-14-27-17-19(31)29-23(26)30-20(17)34/h4-8,14,16,18,21,32-33,36H,9-13H2,1-3H3,(H,28,37)(H3,26,29,30,34)
INCHIAUX=FGHMGRXAHIXTBM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228522
SCANS=17039
131.052673	214.727615
144.977341	25.762623
161.061859	299.179016
169.046982	101.565399
174.027008	45.256275
174.038559	477.097687
210.029648	39.627613
254.003433	65.128761
296.652863	10.478329
320.096161	295.600189
321.409302	31.856594
338.074493	670.138245
382.052094	256.925964
489.126129	1149.893555
649.184387	846.520691
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228523
PEPMASS=473.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Betamethasone phosphate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
INCHI=InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)
INCHIAUX=VQODGRNSFPNSQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228523
SCANS=17040
41.038506	41.736885
43.017876	163.116791
67.054428	163.548553
77.039314	45.587353
79.054779	73.516731
81.071075	84.372391
91.053612	91.407341
93.070091	269.657135
95.048325	106.09063
95.086235	255.362091
98.984032	361.393127
105.06971	242.762802
107.049622	43.059933
107.085472	310.579742
109.06501	58.12849
109.102486	60.549614
110.98349	218.983124
115.056923	67.826035
117.067596	89.692268
119.085342	252.491257
121.064461	631.59259
121.072365	84.363449
121.083969	36.934246
121.101677	76.657211
123.080818	143.544571
131.047501	56.292206
131.084625	132.986084
133.064011	112.492714
133.100311	247.28717
135.080902	501.556122
142.073792	24.661495
143.084152	57.705147
144.057846	29.722464
145.06546	171.34375
145.102768	104.24369
147.080215	1087.207642
149.094727	89.293945
153.091583	79.635429
159.081223	263.205292
161.056427	37.932442
163.075851	77.73317
171.079193	393.145081
172.35762	14.796358
173.093552	133.053009
185.094482	122.259247
187.073685	129.801361
187.112183	98.976593
197.095978	185.071533
197.135712	44.113438
207.116943	74.774139
208.091202	109.20121
209.131088	61.851173
213.123627	24.604366
221.099869	71.131226
221.150253	37.501633
223.110336	67.677414
226.132263	55.306595
227.14357	93.199783
229.119293	71.411522
234.099014	65.574493
235.11055	223.780487
235.126648	68.499405
237.126999	373.133759
239.101547	136.749115
239.108841	120.28476
239.142746	138.921173
249.129105	107.252396
249.16539	34.666981
253.156158	178.755173
259.150421	58.490566
263.142303	150.500549
264.11026	38.676044
267.128998	26.324078
267.138306	16.839901
267.175201	45.250031
271.114105	56.308807
274.171326	63.675797
276.150391	98.412453
277.157227	624.039551
280.180237	40.488945
286.134827	69.488785
291.170929	106.240784
291.176605	563.05481
295.169128	71.398109
301.159271	273.164917
304.14682	44.115891
319.166016	116.93383
319.170471	152.270798
337.181488	177.442337
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228524
PEPMASS=560.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4069270 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31)
INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228524
SCANS=17041
134.031799	103.696083
145.998489	196.14978
154.08255	154.05014
160.049454	63.182297
164.045868	124.053307
188.043808	167.639725
188.047821	214.708221
196.998764	178.894882
224.068497	260.32724
228.037186	123.757561
246.050674	53.071415
268.034668	61.761887
310.079651	328.566803
382.099762	258.290314
420.058075	42.351315
448.086334	96.284599
473.081573	177.303894
490.131866	610.32312
491.090179	167.491318
491.106415	152.700104
515.128845	148.229492
533.141968	226.741211
560.149414	123.783913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228525
PEPMASS=538.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4069270 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O9P/c1-13(2)34-20(30)14(3)26-37(32,36-15-7-5-4-6-8-15)33-11-16-18(28)19(29)22(12-23,35-16)27-10-9-17(24)25-21(27)31/h4-10,13-14,16,18-19,28-29H,11H2,1-3H3,(H,26,32)(H2,24,25,31)
INCHIAUX=WTKGJAXZEJWNTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228525
SCANS=17042
66.033653	105.177612
67.018417	831.504211
94.039078	279.546234
95.02404	754.895874
112.050568	33988.375
112.062126	54.904873
113.047829	289.228638
122.024033	4315.818848
122.036438	74.091637
131.049057	85.178711
166.061462	809.631714
200.04808	5315.868652
205.309555	29.983154
246.052933	2390.339355
251.07811	3108.820068
268.051697	162.130493
278.020325	318.678772
288.100677	297.694641
321.064056	875.160156
339.076141	213.086151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228526
PEPMASS=520.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228526
SCANS=17043
39.023621	235.551498
41.039104	724.503784
43.054665	1180.609619
43.060246	70.573341
55.055504	59.880413
59.048668	484.052216
64.978821	96.1866
77.733818	44.579056
84.389877	48.487896
94.988274	126.191704
105.010017	179.145645
113.000572	288.688019
121.050781	86.132011
135.053421	82.092621
136.062103	2048.354248
148.062424	264.445007
153.03064	258.018219
159.066315	934.561523
161.083359	75.82856
176.093231	12772.749023
176.107208	99.816505
176.123779	12.11367
177.088455	46.073143
177.107208	40.332626
178.519135	17.468037
188.093552	414.057922
206.092346	135.636703
206.103821	6234.331543
207.51004	11.014709
207.933762	13.308322
212.03186	38.315681
240.046066	47.063885
240.064392	1503.11438
248.153198	78.943733
252.064163	347.13623
270.075073	38411.4375
270.095337	221.869278
270.212463	16.471916
270.738281	32.238598
270.916656	14.918449
271.384399	16.226004
271.458923	17.3057
282.072449	446.770874
282.078308	60.059853
282.11084	291.871704
287.9823	47.045246
288.024078	34.836212
288.085907	18991.554688
288.106445	110.424644
289.10434	21.015726
289.355713	23.443703
300.08548	4046.446045
301.080627	105.616714
312.122803	1363.765015
330.132446	684.270935
344.075806	1235.776855
345.074219	69.547279
374.12558	44.074036
386.12204	370.307312
404.134033	156.877045
416.133667	70.488983
446.181244	113.461067
520.18158	411.876862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228527
PEPMASS=542.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tenofovir disoproxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
INCHI=InChI=1S/C19H30N5O10P/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22)
INCHIAUX=JFVZFKDSXNQEJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228527
SCANS=17044
176.092377	103.48764
206.102432	483.60614
228.082626	53.844791
292.057098	2953.278564
292.081421	49.491844
293.066101	133.348679
310.059692	121.374268
310.067596	648.118103
352.116028	43.220497
426.117432	20.842388
542.159241	15.314669
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228528
PEPMASS=380.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12
INCHI=InChI=1S/C17H21N3O7/c1-9(2)14(22)24-7-10-12-13(27-16(3,4)26-12)17(8-18,25-10)20-6-5-11(21)19-15(20)23/h5-6,9-10,12-13H,7H2,1-4H3,(H,19,21,23)
INCHIAUX=DANXKASDUMZPOZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228528
SCANS=17045
41.038902	227.372299
43.054531	1020.397156
55.018112	734.803528
70.0289	273.915863
71.048264	263.834167
94.029144	101.298515
96.007355	263.377747
113.033722	709.966858
322.102173	161.520798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228529
PEPMASS=532.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Presatovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn2nc(C3CCCCN3C(=O)c3c(NS(C)(=O)=O)ccc(Cl)c3)cc2nc1N1CCC(N)C1
INCHI=InChI=1S/C24H30ClN7O3S/c1-15-13-32-22(27-23(15)30-10-8-17(26)14-30)12-20(28-32)21-5-3-4-9-31(21)24(33)18-11-16(25)6-7-19(18)29-36(2,34)35/h6-7,11-13,17,21,29H,3-5,8-10,14,26H2,1-2H3
INCHIAUX=GOFXWTVKPWJNGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228529
SCANS=17046
84.080551	504.530792
134.070312	15.037957
135.077438	76.08403
154.00444	206.423645
192.136734	43.868652
214.12233	44.897556
231.982895	129.71521
232.156464	57.57753
240.13707	167.787308
253.144608	25.730444
257.164001	457.175842
270.171051	1284.385132
270.184387	113.752426
283.178528	138.180542
284.186157	1571.971069
284.203796	29.388933
299.197906	190.700912
301.213318	1343.820679
302.220673	24.649071
327.189575	54.501621
454.209229	16.539618
454.215912	65.678551
532.169617	61.158527
532.189514	4394.464355
532.217407	30.773623
534.185791	1945.883179
535.868713	21.899681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228530
PEPMASS=434.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL288920 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228530
SCANS=17047
65.038742	15.92168
91.054306	1010.659241
91.057739	24.328867
91.063934	10.592384
174.09137	68.070549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228531
PEPMASS=534.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DROXINAVIR [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNCC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CCC(C)C)C(=O)NC(C)(C)C)C(C)(C)C
INCHI=InChI=1S/C29H51N5O4/c1-20(2)15-16-34(27(38)33-29(6,7)8)19-23(35)22(17-21-13-11-10-12-14-21)31-26(37)25(28(3,4)5)32-24(36)18-30-9/h10-14,20,22-23,25,30,35H,15-19H2,1-9H3,(H,31,37)(H,32,36)(H,33,38)
INCHIAUX=ICOKEKQSBZSLIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228531
SCANS=17048
22.00849	45.680073
23.118719	16.27894
26.70439	16.519304
41.038784	73.203232
42.034588	110.420303
43.0541	45.306175
44.049767	4645.521973
44.060101	22.0634
49.495796	49.957016
56.049454	66.388283
57.070126	87.489212
58.065559	198.068466
60.04472	127.851624
69.070435	692.141968
71.07235	181.538925
71.085876	271.547089
74.097107	27.47702
85.039536	103.386848
86.09639	26997.310547
86.108292	100.188889
86.112541	68.004608
86.366646	39.136387
86.372566	20.955662
86.61721	15.704848
86.798958	13.209365
86.866722	29.282381
87.04882	18.393148
87.055656	32.975735
87.093719	78.429962
87.167648	11.558794
88.112526	178.56575
89.040794	48.077377
89.068466	22.996826
91.054352	577.961426
100.111778	1777.522583
103.052795	109.176865
105.069672	310.998047
114.090195	55.848675
114.127327	974.346252
115.051376	82.88018
119.086037	44.730438
120.080711	2808.36792
121.078461	92.056953
129.069778	1976.970825
130.663788	22.148314
131.086746	640.831848
131.118973	146.18602
132.102615	56.2019
134.095978	1001.099121
134.101837	70.191833
139.123886	135.23996
141.102097	197.207916
143.085861	75.682198
146.096298	1443.63623
147.079895	179.692673
147.09549	14.076962
157.119614	66.941902
157.133514	6809.373047
157.18985	15.081395
158.130356	48.85936
160.112305	432.695282
164.107132	1106.966064
184.144501	546.794434
185.12738	329.552734
192.101913	828.038269
216.174789	4133.443359
216.488632	23.022055
216.957062	19.430056
217.947769	12.194372
232.168365	73.883896
233.202362	545.492554
234.185287	392.59613
234.219879	61.408413
251.211639	11242.354492
251.24028	35.908432
252.230011	42.165962
252.496063	20.686659
253.137115	14.011499
259.17749	55.106129
261.194183	158.047516
261.202393	36.825661
277.18988	875.238342
287.164642	25.662189
287.177856	177.242828
301.192139	24.626324
304.200653	16.519304
304.23996	82.815491
317.185944	191.224731
346.286011	102.708824
348.228271	4595.180176
348.243561	113.734543
348.253693	60.772209
364.296783	1460.71814
374.278229	260.657379
374.288177	41.598045
386.277863	176.735504
401.352844	15.650526
417.323792	1910.783325
434.646454	11.075495
435.274841	13.290144
435.31543	97.469109
435.33316	15854.743164
435.511414	12.458731
435.644714	12.02186
437.479126	30.723883
437.929321	10.052092
438.193573	40.424427
439.247589	12.655001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228532
PEPMASS=573.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-820132 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
INCHI=InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)
INCHIAUX=OYUDYQMFVRHPIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228532
SCANS=17049
40.027504	48.476276
42.033932	38.774151
56.013218	144.50621
56.050446	161.559845
58.066113	128.305115
59.050877	35.086128
64.978767	96.541397
67.027763	25.556427
70.065292	1000.886658
79.03112	37.850147
80.036552	79.588554
81.044144	43.931801
84.044617	41.098442
93.043831	28.485176
96.055206	1160.25647
97.040062	200.743042
105.010612	98.916161
108.056122	44.77494
123.01889	41.460659
124.086685	77.641396
125.069855	34.863735
132.043655	36.425495
136.039917	37.883022
137.023163	42.415569
159.054337	26.414757
160.027588	69.084137
160.062912	44.807236
166.048889	26.742943
180.076492	360.135468
185.034058	103.241249
187.050095	363.696808
203.043152	89.111366
215.048477	46.24044
215.067047	30.235334
219.251602	31.785629
230.056458	37.350906
242.052261	42.789753
242.091644	33.402824
243.039917	65.651505
254.057526	32.082256
257.091125	27.600195
261.052521	25.307957
270.08548	108.041901
282.097321	27.893967
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297.095001	48.692528
298.081848	3692.292725
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301.079102	80.076027
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310.095306	220.054535
316.091827	601.952637
317.086823	112.255959
322.118408	87.73893
326.08847	50.895245
326.113708	150.264832
334.132355	33.593586
335.088348	105.68248
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340.129059	6933.740723
340.146362	136.209152
352.139099	56.457027
354.084137	201.484451
358.124634	30.452311
358.143921	105.653458
363.118652	39.684013
363.12793	43.586166
372.050262	27.414907
377.138519	139.947144
380.135498	1015.326477
381.142639	30.094267
393.131561	1154.380005
394.11911	72.115311
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399.057526	101.135712
400.0495	75.45697
403.152252	34.890987
405.164978	236.408646
408.165894	93.779091
418.049377	40.60461
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419.179413	118.395905
419.183319	265.85376
421.16275	79.751564
421.9953	29.195415
427.095093	92.672958
428.080261	25.57859
429.070587	81.971054
435.177551	2888.51123
436.20282	53.615444
437.177887	153.968597
439.092163	591.817932
441.11438	51.891567
442.084686	54.101051
442.097443	97.452324
446.081787	54.798889
457.101959	2184.262939
458.099487	35.236946
460.088165	74.454315
460.102264	103.868546
463.207764	147.973358
467.123169	38.432106
470.143768	32.441383
475.113037	639.024597
481.139771	865.380371
482.129456	32.967014
485.133057	1746.95874
486.156219	41.888374
487.127747	61.561981
497.169434	211.863922
499.149292	2941.088135
499.172943	65.640343
501.14679	33.649673
501.152069	67.02153
503.122192	31.831341
503.142975	848.260498
513.148071	26.149563
513.156799	25.870718
513.163696	357.007324
514.152283	35.160091
514.160583	31.703642
517.158813	392.016418
517.165039	31.793314
518.168457	39.164055
527.163574	83.456146
527.180664	5032.971191
527.221191	93.724586
528.188721	103.474602
529.181824	68.389053
531.175476	163.264297
545.191101	1501.153931
555.212708	2372.05542
557.201904	36.239796
573.217407	294.599091
573.227112	496.211975
576.223389	42.823631
654.034241	25.259798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228533
PEPMASS=595.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-820132 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ncc(C(=O)N4CCC4)nc3)cc(OC(C)C)c2)n1)OCC
INCHI=InChI=1S/C26H33N6O7P/c1-5-36-40(35,37-6-2)17-32-11-8-23(30-32)29-25(33)19-12-20(38-18(3)4)14-21(13-19)39-24-16-27-22(15-28-24)26(34)31-9-7-10-31/h8,11-16,18H,5-7,9-10,17H2,1-4H3,(H,29,30,33)
INCHIAUX=OYUDYQMFVRHPIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228533
SCANS=17050
70.064499	46.038254
435.181854	117.912148
457.152405	54.771389
457.159546	198.815491
479.084717	65.412148
481.092743	28.365961
491.105255	60.945152
521.129456	129.719193
553.148865	36.658665
568.185364	47.954773
595.200195	903.625305
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228534
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-88-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)
INCHIAUX=JJWJSIAJLBEMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228534
SCANS=17051
44.014725	38.56662
53.038551	76.624542
68.995216	201.381821
81.058578	77.820435
89.879074	20.744398
90.032738	36.951519
105.040436	15.950432
140.047775	57.917336
151.005463	140.957642
155.062866	42.175282
163.0177	41.022217
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166.062912	64.673454
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178.999527	316.908356
196.056778	58.598911
200.013672	41.543983
201.030624	60.903454
203.050446	31.32893
208.986984	54.330181
210.07605	23.90336
211.085724	41.325726
217.069855	45.436626
218.02475	29.402399
219.032608	86.256332
228.998611	115.740295
229.028992	30.121098
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231.033112	143.231522
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232.024429	66.825691
244.055374	49.890999
245.048737	184.499176
246.055389	403.324097
248.02565	42.348236
249.003021	1809.854736
249.01564	43.012348
250.023849	57.334438
260.011719	72.156364
278.019592	75.690292
298.024597	168.890884
315.050507	538.389954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228535
PEPMASS=338.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tecadenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O
INCHI=InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)
INCHIAUX=OESBDSFYJMDRJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228535
SCANS=17052
39.02282	310.00238
41.038689	714.168457
43.01775	604.549255
43.054462	1008.15564
45.033382	502.339233
53.038456	88.944969
55.018093	1154.721436
56.483524	12.945056
57.033611	2478.978271
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59.049305	184.861298
61.027946	495.067261
69.033607	1113.719238
70.065025	376.062012
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71.020203	37.496796
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73.028664	973.557617
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85.028404	1132.664917
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92.026344	52.379475
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95.084648	44.298321
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103.039246	212.964935
108.058212	101.118774
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120.032814	123.996506
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133.049011	297.644012
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135.066574	1255.83374
135.994888	17.253885
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136.075241	196.029953
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146.057648	66.799362
148.06163	351.071991
148.074692	43.485062
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159.065689	112.09716
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160.061707	1407.174316
160.072571	46.59428
161.046341	529.700256
161.058411	15.45848
172.062012	112.059883
173.068893	314.624786
173.077347	42.407749
175.081772	76.567551
176.092621	670.185913
178.071976	1863.190186
179.078598	135.575806
188.093353	1396.143555
205.854553	69.042068
206.057419	93.724442
206.084473	59.7131
206.104141	86211.09375
206.121429	1488.34436
206.242172	15.127364
206.52066	70.687538
206.529694	110.287079
206.920685	24.38031
206.938232	10.119242
206.990723	36.941486
207.011063	17.653315
207.049149	11.75702
207.081116	46.323513
207.120544	70.871544
207.154587	16.920778
207.180023	13.251635
207.325272	24.789982
207.387482	45.953266
207.437241	27.112276
207.455338	22.551062
207.561676	20.436054
207.758575	18.073967
207.938675	29.163607
207.969162	33.33601
208.104385	98.059853
218.850647	11.939452
248.115021	49.841064
338.14624	1073.859863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228536
PEPMASS=396.936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BDCRB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCC1OC(n2c(Br)nc3cc(Cl)c(Cl)cc32)C(O)C1O
INCHI=InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2
INCHIAUX=NMAMPJIAXSGTLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228536
SCANS=17053
45.035698	122.737671
55.01815	356.129211
57.032707	929.952209
61.027985	158.777603
69.032837	238.315964
71.013649	308.840607
73.028786	690.502747
85.02858	378.658539
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115.038162	329.702423
133.050003	149.222397
161.78653	10.835552
185.973358	752.058167
187.969299	135.493805
229.922668	90.275642
264.893036	5176.179688
266.890198	3513.803223
266.902344	187.066299
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228537
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228537
SCANS=17054
42.033409	92.431732
44.04929	78.125633
56.049431	1544.488159
70.06501	1947.228149
72.080887	1210.561646
85.052086	195.863205
86.0047	92.238144
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100.07576	52374.65625
100.087151	362.296173
100.570007	21.1411
100.62233	28.43462
100.977928	10.375072
101.072083	281.612274
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111.001213	384.806183
112.036201	30.347424
124.022316	54.775948
134.051605	33.522259
138.078613	73.790016
161.063843	510.804657
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177.01207	102.792809
186.954102	188.528809
188.049362	285.280273
195.058014	107.161224
204.045746	1432.132935
206.072861	73.633842
220.017563	3357.533203
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224.048584	67.106819
232.078323	122.855125
257.080261	36.75948
269.037415	127.216583
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273.108063	222.541397
276.069641	69.130783
297.035919	495.417603
310.007568	208.374664
315.025146	34.321602
325.032959	13.0755
347.958649	416.219025
349.959473	367.535126
349.978729	426.506653
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354.012665	54.540535
366.070618	93.386536
377.960236	57.875446
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378.010406	133.519653
379.968536	266.06073
382.047058	949.804871
384.045929	320.300079
393.966248	1903.414673
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407.040497	215.12619
409.03949	62.030926
413.116608	96.410667
418.003479	54.104706
420.004578	251.091095
421.99649	1573.890381
423.995758	1051.476196
435.030762	440.263092
437.034363	45.674606
447.991028	39.758991
463.024292	1459.95813
465.023102	1080.596313
465.047424	104.488342
481.03537	33.10223
492.041168	284.238129
494.040375	172.113556
508.981079	34.584156
509.065948	1847.040771
511.065033	1111.266968
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228538
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HCV-371 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(C#N)c21
INCHI=InChI=1S/C18H20N2O3/c1-3-7-18(9-14(21)22)17-13(6-8-23-18)15-12(10-19)5-4-11(2)16(15)20-17/h4-5,20H,3,6-9H2,1-2H3,(H,21,22)
INCHIAUX=JXZYSNWHGBGZAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228538
SCANS=17055
69.071228	18.521788
116.05085	38.91563
129.069305	41.832363
156.080246	32.256306
168.070038	20.54739
169.07489	54.314995
183.091217	296.261444
195.090164	44.203018
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225.101822	43.879074
233.107117	37.798706
235.083847	37.100868
235.123245	109.754166
249.138245	70.348946
253.134918	188.807602
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228539
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228539
SCANS=17056
94.039474	166.93486
96.055809	110.783447
240.046417	385.342865
259.047363	398.734192
260.052338	1088.695679
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275.088226	1059.262451
277.059235	87.179581
286.056	2599.889648
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309.097534	3446.603271
310.066528	22.535206
310.143951	86.58979
310.711243	46.262329
311.442108	26.977112
322.112305	1381.520386
323.120972	8606.30957
325.09082	202.012344
326.101318	257.903168
327.108276	1405.452148
339.111664	183.750015
342.119904	1662.611084
342.143463	62.070412
343.125885	20968.78125
343.1492	102.963028
343.169464	14.447182
456.146881	1341.537109
505.084442	657.22522
520.024109	49.096832
520.109375	107361.265625
520.135498	3675.345459
521.082458	214.413742
522.345093	13.193661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228540
PEPMASS=309.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O
INCHI=InChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)
INCHIAUX=KSPPGAZKFCOIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228540
SCANS=17057
31.157322	11.0
36.970085	106.0
37.078075	119.0
37.842281	132.0
37.85001	45.0
39.022552	337.0
41.039146	693.0
50.001747	87.0
52.018112	679.0
52.055927	12.0
55.054375	40.0
56.012939	317.0
56.049679	333.0
57.555038	29.0
58.065155	2575.85791
60.095409	138.0
62.321846	90.0
63.861267	116.0
65.037659	70.0
67.015732	68.0
67.029877	176.0
67.041031	274.029419
67.054314	81.0
68.012138	325.018402
68.70282	135.0
69.037796	136.0
69.044693	4604.0
69.052155	168.0
69.056068	13.0
69.22715	23.0
69.594841	11.0
69.615807	51.0
70.275208	13.0
71.013603	187.0
71.024536	207.0
79.02964	51.0
80.035316	107.0
80.048431	216.0
80.051712	108.0
81.143532	15.0
82.028755	84.0
82.06543	2596.0
84.044846	585.0
84.052475	93.0
85.028687	98.0
92.048882	843.0
92.056107	110.0
93.979843	11.0
94.038742	1061.225342
95.024139	4113.432617
95.560783	43.0
96.00798	617.0
96.031174	12.0
97.039635	506.0
98.229149	44.0
107.060532	304.0
108.042572	165.0
109.075676	1250.0
109.081253	136.0
109.735153	103.0
110.024582	561.0
110.047981	125.0
110.059517	123.0
110.663399	46.0
111.055321	105.0
111.152992	12.0
111.842896	70.0
112.050835	4972.675781
112.058929	161.0
112.063919	24.0
112.689941	48.0
117.054642	46.0
118.042282	88.0
123.042732	123.0
124.051468	917.0
125.005211	13.0
125.070824	3391.0
125.078979	138.0
126.087494	58.0
126.198624	33.0
126.316864	20.0
130.274979	13.0
134.071762	485.0
135.055756	1241.0
135.083389	54.0
135.350037	15.0
136.050095	222.0
137.063889	115.0
138.525894	11.0
150.062256	93.0
151.916885	67.0
151.949799	87.0
152.07045	162.0
152.081558	25755.724609
152.096146	253.802322
152.106659	34.0
152.199661	38.0
152.224838	32.0
152.43808	18.0
152.476868	14.0
152.81839	13.0
153.035919	33.0
153.078842	244.625244
153.286667	52.0
153.302216	23.0
153.34111	23.0
153.987488	40.0
274.176636	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228542
PEPMASS=391.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Regadenoson [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1cn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)nc1
INCHI=InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)
INCHIAUX=LZPZPHGJDAGEJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228542
SCANS=17059
43.01701	191.834839
55.018314	806.981812
57.033653	2434.554443
58.028816	777.383301
59.061329	27.571842
61.028519	323.446594
69.033432	1031.837646
70.028404	60.926048
71.012115	1243.599609
73.028175	950.369141
82.028618	2878.444824
83.060539	749.465515
85.028229	634.707825
95.024399	1007.638733
97.028206	450.14328
103.038429	120.349869
109.040192	553.802551
109.050949	141.698898
115.039833	459.030243
126.06591	1073.92395
134.045929	9859.167969
135.029526	459.201935
152.056396	1039.978027
161.057632	1001.717834
174.076813	276.12323
177.050964	332.511719
178.085037	116.831863
185.057907	664.279175
190.083847	821.102966
201.051987	694.250427
202.083389	3275.977051
210.050552	83.966202
228.063202	5893.041016
242.076935	808.816162
259.093628	31.438713
259.105377	42199.578125
259.123901	43.938835
259.312561	42.543118
260.318634	15.691305
261.099701	62.199062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228543
PEPMASS=538.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228543
SCANS=17060
38.963036	61.212566
424.133667	21.606365
538.171265	66.77005
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228544
PEPMASS=522.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228544
SCANS=17061
81.018448	29.3881
186.931183	25.432011
240.043076	29.609865
359.133057	46.547646
415.147797	149.875687
419.170868	39.962868
448.166046	47.978992
465.173096	583.478149
522.195801	2019.162598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228545
PEPMASS=500.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228545
SCANS=17062
76.038765	236.155975
91.054237	1367.047729
103.054626	284.779266
119.048859	883.03772
120.080551	11931.810547
133.061508	738.520264
136.075729	5345.302734
148.075638	334.062714
177.101669	1360.681274
193.095444	606.040405
205.097672	1186.050903
221.091339	1078.678467
262.118591	302.552277
290.109436	93.763924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228546
PEPMASS=424.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228546
SCANS=17063
89.038773	159.997528
90.994278	561.114929
115.05426	38800.15625
115.067009	441.721771
116.025131	157.236877
116.044395	33.434063
116.061768	48202.34375
116.075294	558.77301
116.375572	71.093422
116.382706	14.197189
116.5522	11.144688
116.65461	18.012815
116.913246	21.828444
117.082481	82.617203
117.427071	22.381563
125.014122	303.407196
127.011543	108.880943
133.064804	647.218689
135.052444	237.680038
135.06691	559.960754
136.060898	210.355927
143.060013	1593.960083
145.05127	163.200897
147.066345	112.302193
148.060867	164.040924
149.014481	827.154297
150.066101	123.434067
151.009811	136.496902
151.019257	128.503098
151.031082	67781.3125
151.045639	681.139648
151.38887	53.90905
153.027832	7518.901367
153.094955	39.761887
162.077744	4617.996094
162.086746	138.805283
192.088013	3395.985352
226.049942	1084.703979
238.049805	215.398087
255.867233	11.763125
256.05954	13343.972656
257.465027	39.513435
274.069794	2580.143799
287.068817	124.446877
424.093079	2883.562012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228547
PEPMASS=353.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C15H20N4O6/c1-14(2,3)12(22)24-6-8-10(20)11(21)15(7-16,25-8)19-5-4-9(17)18-13(19)23/h4-5,8,10-11,20-21H,6H2,1-3H3,(H2,17,18,23)
INCHIAUX=LQMXUPHAIKGUQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228547
SCANS=17064
20.66374	58.180611
40.018108	79.534912
42.034241	148.90387
55.017895	507.31012
57.03418	69.75721
57.06995	2010.462646
67.01992	165.091629
67.030273	310.817383
68.013519	198.033417
69.016098	98.821648
69.044724	3606.073242
69.051918	14.82922
69.057098	77.720825
71.023102	218.143829
85.028564	618.603577
85.064987	378.982971
94.040009	3925.201416
95.024002	10027.925781
95.033409	180.257324
96.007782	742.346191
103.075439	229.337402
111.883377	88.357468
111.949814	38.956532
112.029213	132.48497
112.03717	131.400635
112.05069	131090.75
112.063507	2181.674316
112.21051	21.391066
112.358307	297.533997
112.364845	239.810974
112.469086	26.179531
112.508369	29.388416
112.689178	37.323868
112.776062	29.285465
112.786522	16.563255
112.879013	10.76975
113.127335	40.2132
113.14959	33.978069
113.347946	17.371817
113.634613	43.084629
113.875137	41.116943
122.023178	105.426216
187.098221	288.502777
242.100586	190.854538
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228548
PEPMASS=324.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rociclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21
INCHI=InChI=1S/C15H25N5O3/c1-10(2)21-6-12(7-22-11(3)4)23-9-20-8-18-13-5-17-15(16)19-14(13)20/h5,8,10-12H,6-7,9H2,1-4H3,(H2,16,17,19)
INCHIAUX=FBHWXSOQXQBXER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228548
SCANS=17065
26.467941	34.353024
26.507151	19.195272
37.007816	72.685631
39.022839	180.270416
39.026962	40.928276
41.039127	1189.822876
42.634335	22.133869
43.019428	99.989365
43.029701	265.230194
43.054218	1214.684692
45.033684	9419.317383
45.042236	40.147221
47.049835	98.98938
55.0177	41.020828
55.02961	66.013641
55.054211	91.531059
57.02282	106.227623
57.025749	31.104477
57.033405	22899.935547
57.043053	141.517242
57.555622	16.303314
59.012951	453.723419
59.049248	4081.608887
67.029243	233.21344
69.070686	151.404053
73.028427	537.721375
73.064644	180.922684
75.044022	9248.581055
75.057503	39.188007
75.821518	26.552263
82.039864	857.086365
87.035332	43.321545
87.043945	16507.238281
87.055496	174.874252
87.961304	33.755745
89.059654	176.184753
92.025352	273.384888
94.039818	2493.240479
94.048134	55.74625
94.717491	12.48893
101.095581	816.633911
105.054558	10035.78125
105.067657	19.950293
109.036507	69.089127
109.050568	5054.985352
109.058922	17.213066
109.066132	11.16052
117.090332	81.560677
119.035233	1401.60498
119.04435	67.006187
121.050812	203.331665
136.061676	32314.078125
136.07225	154.848236
136.076782	201.451233
136.76712	11.335431
136.810242	13.500736
136.823105	21.665089
136.835007	17.833851
136.881912	24.195181
137.058563	674.611755
137.743225	15.998955
148.061874	1059.855225
178.109238	1990.600342
178.131149	15.909817
210.099457	182.17746
252.144531	94.821251
294.189545	93.572258
324.19986	230.205612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228549
PEPMASS=346.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O6/c1-7(2)11(20)24-10-8(6-19)23-12(14(10,3)15)18-5-4-9(17-22)16-13(18)21/h4-5,7-8,10,12,19,22H,6H2,1-3H3,(H,16,17,21)
INCHIAUX=VGFRRGOLNKWSID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228549
SCANS=17066
39.023247	314.23288
40.972538	39.329865
41.038464	510.475433
42.034142	638.519043
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56.013184	721.408752
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61.044163	38.948013
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68.013	285.648804
68.036644	901.095581
69.008797	570.298279
69.020836	69.563995
69.033455	537.338501
71.049065	1182.40564
75.060646	61.215202
82.018448	19.672188
82.031952	49.967487
82.03997	19645.423828
82.050072	149.242508
82.908058	56.131557
83.024292	1008.947754
83.038536	260.290192
85.045433	557.319641
89.059753	1364.259033
95.024628	139.511642
103.05497	164.155502
109.61837	16.240068
110.034935	5827.519531
110.041664	206.650238
110.779541	64.487114
111.017799	404.407104
111.04261	13538.136719
111.054214	77.800484
112.026703	1142.505371
112.03965	84.532005
112.262321	41.755466
113.040855	173.642075
128.034027	52.610672
128.045502	64770.800781
128.059692	332.963226
128.37442	65.620453
128.381699	32.236954
128.73436	52.704479
128.850906	29.78137
129.041992	819.309387
129.186554	13.367666
129.30159	10.000406
129.317398	11.386292
129.382248	12.650412
129.587234	20.274736
129.859146	11.821818
219.103271	3053.20166
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228550
PEPMASS=359.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENVIROXIME [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2
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INCHIAUX=IWKXBHQELWQLHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228550
SCANS=17067
34.204819	34.258186
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50.014587	151.456543
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104.03624	32.44627
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105.033043	219.625885
105.044556	7036.223145
105.059601	119.166039
105.757614	15.1523
106.01825	15.775286
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175.110596	477.276398
182.083054	63.228729
183.077789	146.412048
184.087891	887.478699
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191.058121	180.196701
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194.083282	27.850302
201.113617	29.282082
208.087631	40.091717
209.096573	66.814217
211.089462	42.578251
218.071747	128.516327
219.077255	305.041107
223.098618	80.207542
224.104156	38.314426
235.070328	50.937183
235.097916	17650.623047
235.10997	16.931334
235.117004	120.389694
236.0867	117.369614
236.092102	64.274727
236.118057	75.736122
236.361893	26.622387
236.89061	18.888926
237.099808	101.1521
251.093964	259.310028
252.095001	16.75005
253.108521	15353.693359
253.125214	79.431984
254.096939	50.376545
254.126236	49.596085
254.411011	24.58337
261.113281	153.162628
262.121002	742.544556
277.144806	535.876526
278.153625	66.816856
295.146332	18.314867
295.156677	402.220825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228551
PEPMASS=562.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228551
SCANS=17068
51.022644	82.056679
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120.080582	1954.567993
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225.13887	344.523254
229.097137	600.747498
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260.145752	77.718002
262.159882	156.132401
263.11969	47.613766
266.153259	89.360298
267.151001	134.445572
279.111237	63.051907
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280.167969	78.90712
281.128967	137.165939
281.172852	78.608627
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311.14093	67.256767
327.160095	44.412327
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335.161926	689.502808
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337.154205	315.834991
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444.230194	626.453796
455.208069	185.81955
456.211273	70.929909
562.279236	363.141296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228553
PEPMASS=444.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LXE408 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(C)c(C(=O)Nc2cc(-c3nn4cc(-c5c(C)cccn5)cnc4n3)c(F)cc2)o1
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INCHIAUX=GNVVPYCWVLCWKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228553
SCANS=17070
42.034325	391.270569
44.049435	299.294525
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68.04953	3034.751953
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142.051743	143.425781
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155.057709	24.312281
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157.063354	42.250214
170.071442	170.063904
185.080612	62.60714
304.099121	104.535889
319.10907	358.770905
321.126801	413.097565
322.106049	10.958659
322.112061	125.922554
331.109497	551.890991
332.116089	43.106728
345.126068	509.060852
347.097412	22.912237
347.105316	2880.977295
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347.146484	74.810097
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348.09964	91.011749
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403.131317	460.832214
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443.934753	25.465662
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444.158356	14189.938477
444.181244	136.664597
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444.221863	21.112997
444.256927	16.768726
446.385681	12.92857
446.531311	11.215579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228555
PEPMASS=578.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aplaviroc [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
INCHI=InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)
INCHIAUX=GWNOTCOIYUNTQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228555
SCANS=17072
55.018253	94.778091
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153.081757	83.277596
153.102966	497.923401
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155.085632	12791.31543
155.105408	78.522491
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295.202576	304.196869
466.23465	356.771698
578.318237	122.69075
579.327271	101.650009
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228556
PEPMASS=600.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aplaviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
INCHI=InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)
INCHIAUX=GWNOTCOIYUNTQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228556
SCANS=17073
249.05191	418.197754
488.21402	233.583176
600.300354	333.914948
601.172363	16.343668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228558
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228558
SCANS=17075
58.064945	103.0
68.023659	139.0
77.037361	96.0
78.032104	83.0
78.095543	52.0
79.02964	95.0
106.020851	49.0
106.064903	5198.396484
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156.076035	92.0
165.079041	88.0
181.071579	94.0
187.164276	11.0
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196.096359	148.0
292.92514	11.0
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314.161987	1221.493652
317.734955	29.0
514.110535	11.0
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703.213928	11.0
814.092224	11.0
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954.079773	11.0
1126.235718	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228559
PEPMASS=453.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228559
SCANS=17076
39.023113	224.360748
41.038563	601.518677
42.034298	116.205833
43.054569	805.377014
43.057957	62.997288
68.013336	235.54332
69.033302	35.659935
71.049019	5677.880371
74.024284	75.1464
77.039322	223.45134
78.033096	49.087318
79.054611	304.998993
90.034386	75.284897
91.055145	90.875587
92.049217	191.698608
94.064987	627.964905
98.060509	47.176445
103.053299	60.210129
104.049561	164.826599
105.033447	33.501514
106.064789	4864.25293
106.076767	125.822182
107.037064	117.715759
108.081345	148.75145
115.054314	49.871201
116.049675	86.812592
118.02774	65.208656
118.065002	426.179535
119.048073	130.991104
119.070854	31.716368
120.080009	223.299179
123.068291	108.678162
124.075859	1654.84314
128.0495	286.625305
130.051285	25.646507
130.064774	553.532104
130.072281	25.099047
131.059906	153.027603
132.044312	1960.91687
132.056702	71.618111
132.064133	161.961548
132.06778	385.202698
132.08107	71.175514
133.016327	54.971375
134.059937	507.839142
134.0952	32.359264
135.0327	26.483341
136.075317	1603.306885
143.069611	106.194221
144.043579	91.928116
145.076126	859.746216
145.083817	42.25378
145.090927	41.418701
146.024551	24.510794
146.06015	856.350647
146.069046	62.79266
146.09642	77.134384
147.044098	48.040997
147.056091	213.914062
148.03981	58.019615
148.062943	705.56366
148.075165	167.807846
150.054779	2267.904297
155.062866	38.081551
156.04631	81.942429
158.046417	120.968872
158.060089	310.692139
159.031296	221.371719
159.068024	24.638575
160.051773	99.855438
160.062988	146.482758
160.074677	43.297951
161.012009	44.305763
161.070419	450.16864
161.08287	38.758297
162.054901	2027.077637
162.06636	36.579899
163.08728	759.829712
163.097366	47.213192
164.070221	155.498825
167.081985	194.511658
171.049225	41.837177
171.055252	417.33374
171.064362	40.670528
172.040054	208.136795
173.070999	1880.768799
173.077911	38.636703
174.016724	32.584846
174.041977	139.589264
174.054474	248.925888
174.067017	31.237
175.0289	44.018639
176.03389	2017.186523
176.071548	29.506643
176.109894	35.507404
187.054352	39.544437
188.035507	30.177782
189.066391	461.982239
190.050461	27.625465
190.074127	956.300049
191.081635	5251.305176
191.095551	30.235683
193.060638	41.723022
199.048492	91.151306
199.055023	50.905651
201.066269	543.06604
202.049591	110.360298
207.105072	51.820824
215.082611	30.159369
216.053116	55.138458
217.052917	49.798454
217.060516	3482.19165
218.059952	80.701668
229.059708	300.332092
229.097031	32.249645
231.113983	45.472893
232.076675	31.107321
234.083801	33.909603
235.085632	82.069633
235.101624	27.341476
236.104309	45.796181
249.103882	44.005596
251.117798	89.559395
252.086945	51.76112
262.072083	35.47757
262.079712	28.164839
262.097107	51.138287
267.102386	34.227741
267.113068	2128.429443
267.131287	36.568375
268.1073	67.348007
277.097473	772.004211
278.107086	73.481468
279.112701	636.916443
289.080933	24.852856
290.098969	52.988476
293.114929	280.44046
294.116119	31.935406
294.12326	1145.557007
294.132538	25.110584
295.108124	35.674225
304.111328	48.285168
305.094513	64.071861
320.104156	134.734802
322.118683	3547.394043
322.131409	53.439308
355.139648	55.215706
365.125092	267.600464
382.128326	53.079109
383.138031	24.660698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228560
PEPMASS=616.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1
INCHI=InChI=1S/C25H32N5O10P/c1-15(2)36-22(31)16(3)29-41(34,40-17-9-7-6-8-10-17)35-13-18-20-21(39-24(4,5)38-20)25(14-26,37-18)30-12-11-19(28-33)27-23(30)32/h6-12,15-16,18,20-21,33H,13H2,1-5H3,(H,29,34)(H,27,28,32)
INCHIAUX=TXBPDBOLAXPWAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228560
SCANS=17077
30.358454	18.596905
95.014587	58.265831
108.05484	129.168701
135.05098	20.088158
145.997559	182.186874
149.022018	87.919418
154.083496	256.663239
166.08519	41.463032
173.991531	50.071178
188.043991	190.008102
188.049133	230.271042
192.098526	29.481495
196.999802	89.008575
200.047195	206.705765
216.038773	39.40646
222.050797	159.350143
236.104248	42.233665
250.139984	23.628452
251.035446	19.834938
258.083893	21.123274
262.083313	55.340603
268.034149	192.48027
275.052979	81.09008
276.098175	58.8647
280.090851	63.925499
293.052002	21.810827
302.072693	81.31176
310.08255	463.634247
319.044647	73.055504
329.08902	90.276688
334.05011	74.434479
362.102081	80.726082
376.093628	139.971359
392.125214	53.928467
406.139771	310.105774
432.097076	36.662647
438.093262	57.31628
445.08786	65.966408
480.142975	72.449242
487.131561	57.044888
489.081085	40.767853
495.128052	38.031513
495.151001	18.24832
503.127472	118.371239
503.139465	34.911015
531.125305	152.473145
545.168396	114.721397
545.18512	25.028311
574.130493	150.257645
589.145447	37.072155
589.16748	203.795364
616.175598	446.060913
616.1828	249.803284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228561
PEPMASS=594.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1
INCHI=InChI=1S/C25H32N5O10P/c1-15(2)36-22(31)16(3)29-41(34,40-17-9-7-6-8-10-17)35-13-18-20-21(39-24(4,5)38-20)25(14-26,37-18)30-12-11-19(28-33)27-23(30)32/h6-12,15-16,18,20-21,33H,13H2,1-5H3,(H,29,34)(H,27,28,32)
INCHIAUX=TXBPDBOLAXPWAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228561
SCANS=17078
39.0243	151.0
53.608459	11.0
57.031956	75.0
63.600471	113.0
66.034477	88.0
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103.254349	20.0
104.047455	104.0
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120.054482	167.0
122.024223	891.320679
124.015038	84.0
128.045761	1368.18457
129.04277	77.0
129.055252	68.0
132.100861	60.0
134.024414	496.0
135.043228	403.0
135.056015	102.0
137.087784	22.0
151.050873	105.0
152.011765	104.0
159.027237	88.0
160.048874	92.0
162.056015	1791.830933
163.414413	15.0
164.037415	114.0
164.046936	259.0
178.059875	27.0
180.062759	83.0
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187.056854	54.0
191.14743	11.0
200.038971	166.0
200.047806	1069.0
203.056412	181.0
222.051239	177.0
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231.053146	313.0
241.06424	67.0
245.084946	70.0
246.053009	181.0
249.062164	126.0
250.320328	25.0
251.106186	137.0
256.098419	94.0
257.384399	13.0
270.062378	38.0
274.158447	100.0
278.020752	156.0
280.101349	66.0
284.007782	97.0
284.047485	81.0
288.909546	63.0
289.093384	456.0
289.107147	81.0
307.089172	177.0
307.104523	6186.80127
308.133179	11.0
308.204865	12.0
308.381348	52.0
309.115448	60.0
310.331635	14.0
316.074158	93.0
318.054199	230.0
321.066071	514.0
329.029175	83.0
352.577911	11.0
361.0867	52.0
370.106232	173.0
373.7789	11.0
379.092041	220.0
379.110107	112.0
400.059692	57.0
419.580475	11.0
420.739471	11.0
423.071899	90.0
425.103088	116.0
482.421722	11.0
494.109009	164.0
525.137329	78.0
540.661926	51.0
1010.245483	11.0
1132.802124	11.0
1202.716675	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228562
PEPMASS=603.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228562
SCANS=17079
38.014969	35.268532
39.023045	107.023903
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43.017658	75.037567
43.054287	646.722656
44.049709	4357.22998
45.034843	79.706848
46.037331	36.727077
55.017879	78.04512
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67.017838	937.732605
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80.049614	198.766006
85.101608	579.820801
85.110023	38.776455
90.054657	575.972961
93.070938	24.212542
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98.059799	499.530029
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103.054085	299.099152
105.045067	131.395782
106.004318	355.491425
119.060127	26.979015
120.063744	27.154512
120.080734	349.998047
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124.015633	230.022812
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228.042068	277.135681
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229.07196	8609.359375
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246.068085	29.259851
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272.068726	12589.28418
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273.083832	89.367279
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282.048981	73.182137
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318.073914	4033.628662
318.092255	64.112289
318.11145	23.973478
330.147003	38.393124
384.156281	52.593323
385.164307	37.701458
402.164825	28.000397
402.171143	151.051346
403.169434	40.636684
430.089813	98.429131
489.076385	53.736191
503.125244	28.228514
558.233154	34.681965
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228563
PEPMASS=500.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2628280-40-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C
INCHI=InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)
INCHIAUX=LIENCHBZNNMNKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228563
SCANS=17080
24.493294	18.958395
39.022865	171.167175
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53.03923	53.097157
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319.152008	106.280396
319.1633	1030.388428
319.172913	143.615463
320.190247	55.386326
331.165619	37.396259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228564
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454.055542	12.478516
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016228566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228566
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00016228567
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END IONS

BEGIN IONS
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228568
SCANS=17085
41.038898	110.44577
55.054573	183.978638
57.069977	262.345367
65.039536	121.78447
69.070427	109.876839
77.037361	124.314568
79.0541	184.400284
81.070045	832.397522
85.099663	105.538139
91.0541	4557.51416
93.070251	130.829956
109.064514	479.583649
110.035065	541.159241
135.030273	1817.979614
135.045471	53.922333
152.056595	13011.55957
153.052414	287.934265
277.218719	86.299858
488.32666	122.599724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228569
PEPMASS=359.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENVIROXIME [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2
INCHI=InChI=1S/C17H18N4O3S/c1-11(2)25(23,24)21-15-10-13(8-9-14(15)19-17(21)18)16(20-22)12-6-4-3-5-7-12/h3-11,22H,1-2H3,(H2,18,19)
INCHIAUX=IWKXBHQELWQLHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228569
SCANS=17086
39.023849	213.801025
41.038322	224.287949
43.054459	407.878387
50.015228	141.197815
51.022858	800.511841
77.038429	5876.246582
77.044975	141.742416
78.037445	154.164078
95.048126	191.737183
105.0345	113.714165
105.04464	3895.092285
105.064583	22.623653
115.052338	153.099594
120.054993	52.442173
132.055969	2404.64917
132.069717	26.186295
133.063461	19058.0
133.073471	128.174011
133.194153	27.747509
133.864212	36.846352
134.029831	10.361682
134.070251	558.551392
134.080536	30.234003
142.066025	64.320862
143.072723	146.254517
148.049988	29.822535
149.059708	339.847229
158.059479	383.602875
158.071381	88.149719
159.066925	1325.487061
175.110489	437.995575
181.074844	76.56575
184.086975	1071.632935
185.088318	54.165863
193.07666	242.886017
220.089127	78.913658
223.11438	79.434509
224.103134	85.388382
235.097763	12497.131836
235.11586	137.251556
236.090286	16.421814
238.311142	37.081593
251.090927	158.957947
252.100327	378.128693
253.108322	9585.008789
261.111603	145.469513
262.121155	342.431549
277.145752	312.390533
295.15271	162.322128
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228570
PEPMASS=562.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228570
SCANS=17087
106.065193	2138.39624
120.081055	213.151016
131.06041	3027.071289
236.115265	301.702515
432.225891	273.284088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228571
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228571
SCANS=17088
44.049805	131.912064
56.049515	846.197937
56.057999	104.843063
70.064896	2046.623657
72.08036	633.954651
84.044464	147.558762
85.052979	231.589111
98.060028	1187.057861
100.075638	44558.519531
100.086136	471.57254
101.072479	244.109222
111.001732	335.530762
134.05159	100.294167
149.070755	184.461746
160.056396	157.245651
161.063629	181.225159
176.048691	63.558754
177.065018	161.941635
178.044754	96.912064
188.048248	453.062531
188.954865	139.255524
198.113556	90.588326
204.044846	1243.009033
204.05899	91.244873
220.017426	4198.790527
262.065582	106.431389
297.035645	348.44281
308.009491	317.714661
310.006409	150.617905
325.954437	97.852921
327.030365	113.028793
332.996765	39.960567
347.956329	567.663452
349.957428	509.276794
349.975586	256.004639
354.014923	84.520103
377.968628	503.777191
378.00473	142.392746
382.044373	962.966614
384.042603	198.420746
393.964966	1811.825562
395.963013	689.087402
413.120453	90.892349
418.000366	306.197144
421.995575	1715.38623
423.996338	636.674316
445.01889	77.274445
445.996948	193.089508
463.023682	1227.560791
465.020081	629.602661
510.069611	219.999222
511.066498	759.308472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228572
PEPMASS=594.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1
INCHI=InChI=1S/C25H32N5O10P/c1-15(2)36-22(31)16(3)29-41(34,40-17-9-7-6-8-10-17)35-13-18-20-21(39-24(4,5)38-20)25(14-26,37-18)30-12-11-19(28-33)27-23(30)32/h6-12,15-16,18,20-21,33H,13H2,1-5H3,(H,29,34)(H,27,28,32)
INCHIAUX=TXBPDBOLAXPWAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228572
SCANS=17089
39.0229	126.978691
43.018456	171.635956
44.049538	148.708893
55.017715	502.238068
56.05027	53.535572
59.049538	198.801437
66.033936	36.084026
67.017609	706.442017
69.008217	47.982361
69.033005	65.371063
69.045097	291.003448
79.053589	283.576324
80.0495	499.088531
80.061089	71.848457
81.033951	58.214718
81.044106	130.717422
82.027092	37.434593
82.039856	108.993515
82.066261	95.802643
83.022614	86.390366
83.061882	57.022106
85.029015	130.005798
92.049995	357.04895
93.042984	57.544807
94.0271	104.697258
94.039825	130.7733
95.012146	74.82428
97.066093	137.281937
97.079376	69.994728
98.058891	79.564659
104.050026	93.824066
105.043182	108.792519
106.0056	99.705681
106.064484	80.208862
107.047356	272.71344
108.019348	57.180691
108.043121	109.745583
108.056885	458.981232
109.027222	119.173332
110.025391	51.700241
110.034966	282.812286
110.060036	205.332275
110.095299	30.490156
112.050903	35.651756
120.044487	40.172062
120.051987	36.694664
121.039757	123.832733
121.065773	87.94519
122.013992	53.070103
122.023544	2197.960693
124.015541	175.350906
125.072083	51.299026
126.054855	62.767139
127.039406	53.69162
128.045792	3155.217773
128.058289	97.963181
132.056763	112.022423
133.039185	69.94207
134.023911	1382.93103
134.061615	249.632767
134.068649	47.778477
135.021393	50.226967
135.042191	178.260895
135.053482	32.052486
135.056732	83.194519
137.046143	150.421402
143.067764	44.232201
146.07135	66.116058
147.029358	47.262581
148.048126	79.982758
152.070587	60.220535
153.055511	72.201195
160.050842	50.01355
162.054962	3769.545654
163.063934	29.418348
164.044022	545.771179
166.059464	43.560459
175.01474	82.511909
177.040298	80.247086
178.062576	200.500732
180.064194	53.813343
182.045868	43.891708
182.056061	6233.190918
184.015778	71.656883
194.057205	38.69297
200.047211	3282.743164
200.066666	33.843418
201.045151	63.265675
201.058838	46.741493
203.056076	68.891884
204.101242	65.31855
218.091797	96.860268
222.052628	284.720337
228.041443	115.723595
231.051086	471.070984
236.105011	95.068962
246.053421	855.223022
246.068832	64.963249
249.051849	46.2449
249.062149	978.933105
256.097931	334.529114
256.116089	34.133644
278.017548	54.252491
280.094391	130.41066
284.042236	175.307541
288.097473	110.412285
289.093231	878.580688
307.083862	70.618202
307.104065	13663.78125
307.121399	88.797798
309.116455	33.138573
312.063416	46.559395
318.052246	779.773743
321.062286	244.002991
336.058838	72.143608
336.065552	74.821732
339.076233	57.702663
361.092468	97.656212
367.065277	179.897171
370.107391	56.542751
372.075836	47.323795
379.106506	470.336487
405.059357	74.913757
423.06842	36.36145
425.112427	874.095703
436.087646	69.706894
436.093231	27.884794
494.108215	202.063995
536.152771	287.18924
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228573
PEPMASS=645.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1
INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228573
SCANS=17090
107.04924	95.634605
252.062134	23.221354
348.071503	133.008011
348.084106	8474.360352
348.114929	57.172794
453.128662	71.614975
453.140686	1031.312378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228574
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228574
SCANS=17091
240.049011	185.019852
241.055481	102.555054
286.056183	700.909424
292.078278	800.983765
296.109497	781.212585
307.10141	68553.953125
307.122192	995.626648
308.091553	342.903137
308.444702	32.289711
316.114746	155.689529
322.11145	631.383179
323.11911	3179.663574
327.110107	592.081238
339.11499	20.178699
342.118652	569.943176
343.125763	6754.440918
441.132843	104.176895
456.147064	354.468597
519.940796	34.889893
520.108521	24645.691406
521.137695	54.268387
521.210022	64.821297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228575
PEPMASS=309.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O
INCHI=InChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)
INCHIAUX=KSPPGAZKFCOIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228575
SCANS=17092
38.015434	124.184395
39.022907	416.783783
41.038723	660.215271
42.034134	95.755539
56.013321	148.754913
57.033527	96.089905
58.065464	2478.443115
67.027771	65.13623
69.044846	3238.667969
80.049667	335.876923
82.064697	1510.797729
84.044495	296.383118
92.049728	523.598633
94.039993	750.137939
95.023979	4106.888672
96.007004	438.231812
97.039406	303.205322
107.060783	226.377747
109.076225	1217.841309
111.054352	65.182983
112.050949	4053.230469
112.06472	114.748184
124.05072	663.459045
125.070915	4811.879395
134.072388	854.741455
135.05484	827.579041
136.050201	140.452652
152.08194	25996.302734
152.092194	95.611984
153.217392	37.752136
153.250443	19.379494
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228576
PEPMASS=522.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228576
SCANS=17093
188.068573	115.0
240.039703	137.0
256.104523	77.0
261.29068	71.0
286.098541	132.0
357.117828	61.0
358.127686	122.0
362.148438	83.0
377.958069	11.0
407.113159	22.0
407.525208	31.0
408.147827	148.298706
415.144562	81.0
415.176575	86.0
416.162811	100.0
418.158112	89.0
447.166565	78.307228
465.174225	664.397156
522.170776	89.0
522.189209	683.449341
522.2677	132.0
523.215698	81.0
523.779846	20.0
895.279907	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228577
PEPMASS=500.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228577
SCANS=17094
42.034744	131.238831
58.028854	102.98175
76.039726	2132.748779
81.043686	61.250015
86.024094	88.968071
87.056358	88.866325
91.054214	2956.540771
93.070892	390.236176
103.0541	1168.614136
107.049599	218.114075
118.064957	260.326752
119.049126	2406.696289
120.080727	55347.398438
120.094131	534.463562
120.183868	27.371073
120.399239	33.61861
120.406136	13.407
120.641518	32.910187
120.738091	22.134346
120.761528	24.956831
121.073593	183.661102
121.60009	12.691293
121.871178	33.517498
130.065018	90.118172
131.048538	88.815445
132.081329	402.893433
133.061417	2050.013672
136.056992	66.595619
136.075531	20054.013672
136.091629	76.885307
136.964447	23.955969
143.048111	163.160309
146.061584	113.175232
147.041656	285.150421
148.075134	1915.694946
164.071579	102.606041
175.086639	24.645998
177.101761	7042.542969
193.096924	2356.008057
204.06926	125.416214
205.097183	4336.358887
215.08197	61.448318
221.092163	3201.069336
233.091553	243.755554
235.108612	50.668221
262.119781	443.444458
278.114868	59.471401
280.129272	1028.382935
290.113617	404.261017
319.139893	1721.931152
320.144989	45.932259
323.138611	157.481903
324.168427	58.763611
337.155853	170.217697
340.167297	130.249802
350.150391	401.871765
368.161224	212.685913
425.18338	281.981018
483.207214	47.173359
484.197815	106.345345
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228578
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228578
SCANS=17095
90.994919	332.013702
94.989594	153.091461
115.02301	62.341591
115.054153	22244.302734
115.065872	165.05928
115.078178	28.291836
115.151764	50.27512
116.021988	22.775877
116.06176	27890.373047
116.074532	396.250336
116.863503	21.119583
117.05761	29.318428
121.048531	48.183228
125.01519	167.57135
133.064377	397.373535
134.056778	67.715324
135.05484	81.180389
135.064789	87.455696
136.061768	408.821838
139.016754	113.610817
143.060486	882.967102
145.050995	219.72464
149.01445	254.684998
151.030746	32767.378906
151.046539	251.335403
151.145294	38.231258
151.909775	13.834818
152.196609	10.106324
153.028061	4488.300293
153.040756	145.17215
153.058685	11.401366
162.077408	2310.314941
174.076935	85.324791
176.093384	70.242447
192.088287	1740.384033
192.1082	56.164547
226.048141	724.230469
238.047806	147.546677
256.059296	7397.599609
274.070374	1195.93396
274.078491	13.620996
286.069336	68.555725
286.077301	24.848873
406.077545	37.033924
424.092834	1461.0448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228579
PEPMASS=353.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C15H20N4O6/c1-14(2,3)12(22)24-6-8-10(20)11(21)15(7-16,25-8)19-5-4-9(17)18-13(19)23/h4-5,8,10-11,20-21H,6H2,1-3H3,(H2,17,18,23)
INCHIAUX=LQMXUPHAIKGUQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228579
SCANS=17096
57.070824	421.549255
69.044823	1271.751343
94.039986	729.379578
112.050926	31297.048828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228580
PEPMASS=368.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(NO)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O6/c1-7(2)11(20)24-10-8(6-19)23-12(14(10,3)15)18-5-4-9(17-22)16-13(18)21/h4-5,7-8,10,12,19,22H,6H2,1-3H3,(H,16,17,21)
INCHIAUX=VGFRRGOLNKWSID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228580
SCANS=17097
54.993004	118.0
228.983871	51.0
229.071823	124.0
229.116989	35.0
348.113892	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228581
PEPMASS=419.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228581
SCANS=17098
69.008774	62.166805
69.044754	42.899689
78.033554	711.703369
79.052994	112.020302
84.055847	38.651405
86.05925	191.709229
88.07608	173.830505
91.053581	78.084167
96.044098	29.232136
105.068924	31.400686
106.030441	26.488289
106.06514	12950.335938
106.073799	122.809708
106.07885	85.813972
106.677498	12.141712
106.820312	14.218243
106.945541	19.982944
107.062035	62.408768
110.033562	104.578789
113.071541	122.369255
118.064148	105.186707
120.081375	86.495865
130.097458	105.94738
138.065567	92.560707
139.061844	327.329926
151.0625	246.588684
153.039307	56.729858
153.076523	109.639542
156.077942	98.613579
165.077316	593.137329
181.070694	16.972176
195.088379	42.920788
196.094543	233.534668
197.102921	503.579163
202.09819	34.795712
210.066986	19.710581
297.134796	41.895355
314.161774	1811.927612
314.196289	24.476362
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228582
PEPMASS=441.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228582
SCANS=17099
106.067955	326.0
157.081024	11.0
173.078644	74.0
190.048874	90.0
218.077347	98.0
221.002548	11.0
441.196075	59.0
992.862671	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228583
PEPMASS=453.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228583
SCANS=17100
39.023384	48.447102
41.043999	132.455734
43.053883	745.295288
68.013161	385.180389
71.049141	5479.665527
79.054214	336.705963
91.053741	173.2733
94.064941	579.75354
104.050926	98.50885
106.065369	4724.754883
108.079872	158.580948
118.064201	379.055603
119.048492	111.751259
120.079102	109.323692
123.069153	85.496109
124.075211	1944.939575
128.049957	63.947109
130.066162	557.387695
130.073776	18.408379
132.04454	2509.692139
132.049988	152.091202
132.068359	837.018982
134.060974	411.710144
136.075562	1492.539917
144.067871	73.219643
145.049362	90.684738
145.075699	778.377991
146.059082	1260.580811
148.076263	183.296143
149.069962	408.405884
150.055237	2637.668701
158.047043	60.381424
158.059937	362.047516
160.064438	31.608471
161.070282	759.226074
162.054672	1851.82666
163.086121	572.288086
164.071014	341.879517
172.036087	119.198769
173.070572	2228.828613
175.049057	170.268463
176.033997	1727.82666
187.049545	104.244034
189.06546	319.699677
190.073914	809.085938
191.081436	5000.04834
191.099319	45.537117
201.066101	396.705902
202.036255	66.678352
203.080811	167.55307
216.052628	131.382431
217.060394	2506.755371
229.06131	620.345093
253.100952	87.857101
267.113831	2175.580322
277.094574	961.617981
279.10257	74.544853
279.11438	452.864288
290.089264	32.587166
293.114288	302.170013
294.110321	51.987682
294.122986	661.105591
322.106415	224.507126
322.118073	2649.217529
323.137085	98.768402
365.124268	573.650513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228584
PEPMASS=603.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228584
SCANS=17101
38.015232	29.114067
39.023151	230.361664
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42.033726	214.72374
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57.069748	611.444397
67.018112	907.530762
69.034317	57.880589
72.04435	55.229206
73.028564	228.721542
77.038719	70.512856
79.990494	59.447983
80.049866	176.875595
85.101311	698.230042
90.055283	604.341064
95.048767	742.401611
98.00013	38.906178
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103.055107	260.359833
105.044426	126.266151
106.004631	452.47818
119.059189	68.251892
120.080414	312.74585
121.064987	1566.832153
124.015984	484.869537
130.040039	92.302849
131.048874	628.02948
133.03949	101.344856
135.065842	1330.582275
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141.010117	81.207314
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152.011734	71.850655
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157.051147	80.958443
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158.05748	58.618156
158.069885	32.97504
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160.048965	193.121796
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173.044022	48.440777
173.081543	733.010986
174.033249	74.82045
174.065262	32.427113
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175.015472	220.679184
175.061005	2590.114502
175.069153	84.537643
176.074677	20.89209
178.025284	174.261322
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182.03717	672.650818
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201.077515	479.347992
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201.528122	25.227932
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202.072388	7892.68457
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210.028992	79.819992
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213.04097	58.358372
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224.035782	16.767435
226.061508	17.845503
228.035614	15.32577
228.043365	209.38739
228.087723	134.771194
229.026474	1900.956299
229.071747	8937.568359
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229.091125	90.526108
230.069336	87.272484
230.085587	40.824871
231.067062	26.438644
238.076462	27.918146
242.059082	27.150738
246.041855	23.145067
246.052872	3872.533691
247.052994	239.408325
254.058319	1852.488037
254.087677	57.976822
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272.068298	11735.863281
272.082153	167.299454
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300.053619	21.178976
300.062531	990.273254
300.069519	41.00676
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318.073517	3424.756104
318.085693	86.758476
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330.144196	73.336014
385.068268	37.788536
402.157684	39.284565
402.167847	172.863174
430.094177	19.539053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228585
PEPMASS=500.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2628280-40-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C
INCHI=InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)
INCHIAUX=LIENCHBZNNMNKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228585
SCANS=17102
68.04982	1457.803345
69.070007	376.770386
110.096359	2174.599365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228586
PEPMASS=576.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alamifovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1
INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228586
SCANS=17103
46.968746	56.9687
57.033325	821.376892
61.008739	338.52063
63.023518	139.1418
65.038071	100.088425
67.028709	69.857872
68.971359	41.754631
77.038719	34.471146
79.029198	36.86269
81.044357	32.651516
82.039528	76.283417
83.01059	203.915436
90.99427	1326.182251
92.024857	40.006092
93.014832	132.31041
98.980629	37.546921
106.040932	55.457386
107.034935	58.319088
108.042854	51.555672
108.057114	366.129791
109.011078	97.78476
109.050972	545.811768
113.020828	2930.213379
116.992622	169.680511
118.986649	232.283936
118.995956	61.343189
120.982079	73.608009
121.06192	28.790318
121.064034	26.187183
128.991562	324.822998
133.050995	38.186489
134.0466	1568.361084
134.058853	89.942612
135.055267	169.429062
135.067261	214.254181
138.06517	166.395386
139.007324	313.106323
139.021698	157.343155
139.035507	25.02154
141.016602	192.689621
141.036667	142.899887
147.068298	52.022202
152.028824	24.397507
152.05896	22.473429
156.988525	40.963413
160.061432	709.69342
162.077072	159.573212
163.06012	89.774719
165.022629	36.227432
165.075699	61.247181
166.017303	57.112633
166.029449	60.361084
176.991684	516.024597
178.06926	12.763124
178.987625	233.817703
190.071442	149.865646
195.031265	87.150085
207.0345	38.872738
228.984848	188.151611
242.100296	34.643936
258.987244	167.005508
258.995605	2332.403809
259.056244	25.894051
274.075409	1633.529297
274.082977	30.310516
300.091339	179.663971
302.066193	21.534826
303.021393	2274.215332
330.103546	287.986023
411.066833	52.121857
436.060455	548.889404
441.020294	42.832886
544.072083	45.687241
544.111511	32.037949
575.840271	22.391247
575.94458	10.557939
576.020996	47.190681
576.043701	50.163467
576.069763	611.678589
576.090332	31272.380859
576.1203	51.510796
577.053955	40.094746
577.13678	74.306747
577.142395	25.975031
577.453247	10.558065
577.679749	19.608049
577.965393	18.79759
578.459778	14.228971
578.467712	29.442928
579.406738	10.697027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228587
PEPMASS=517.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=balapiravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C
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INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228587
SCANS=17104
112.050415	162.204437
134.032898	145.390717
246.084366	148.080246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228588
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228588
SCANS=17105
44.013199	97.358688
55.053711	86.954468
68.994225	84.691299
126.009552	23.528147
127.033775	84.099243
128.063583	75.486961
152.060837	104.100845
155.074173	79.893974
163.006012	66.758835
166.005249	64.072662
170.096115	183.946152
178.066589	55.103447
179.001709	296.822479
182.015671	23.730196
183.008286	112.555
190.041611	105.125244
192.061783	79.057793
198.053192	647.495911
198.07251	198.96907
205.065964	310.924042
212.001907	66.745262
214.041092	222.125244
219.024261	127.145416
219.034424	152.668701
225.056259	76.528076
228.997971	77.843788
232.013763	1003.242249
233.048035	115.513657
234.047333	345.260315
238.084625	279.23587
245.022034	257.164795
249.003693	1092.397705
254.051559	31.298372
257.995056	53.600273
274.058838	313.720673
274.068207	104.71701
299.062103	87.1558
317.068268	370.182892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228589
PEPMASS=405.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lovastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228589
SCANS=17106
39.023148	133.362305
41.039112	374.911011
43.017994	611.875061
43.053574	214.870132
53.038582	181.550797
55.017807	489.77597
55.054462	1817.456543
57.07008	648.571716
59.049652	114.695282
65.038689	91.818848
67.054375	2128.741455
68.997299	358.365448
69.033676	272.408081
69.069794	1291.444946
69.075439	122.425133
71.012779	1307.108887
71.04995	278.586426
77.038063	1377.011353
79.054092	8020.547852
79.06147	62.576965
81.070007	7595.099609
83.049164	3588.582031
83.085167	312.004211
85.06485	1202.044067
89.023048	904.185364
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92.073212	66.723549
93.069984	5032.94873
93.076675	120.30262
95.049126	189.583267
95.085136	1481.214722
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97.064842	2189.072266
101.059448	161.519379
103.054283	244.543442
105.069923	10847.333984
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115.054306	628.836731
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119.085648	5460.932129
119.099075	64.635597
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121.065445	156.479568
121.101219	2071.550293
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123.080933	267.269104
125.060059	434.81781
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128.062164	2083.493164
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131.0961	367.223755
133.064545	199.08374
133.101135	1889.733032
135.077957	173.262802
135.117477	402.805298
137.097763	90.969635
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141.070114	800.007446
142.07753	2806.520752
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143.085388	16580.962891
143.099579	84.207314
145.068939	121.512032
145.101456	9193.958984
147.079742	390.514984
147.117279	919.607239
149.09613	204.486923
151.075821	475.371887
153.067047	272.775879
154.079681	415.671204
155.061066	79.455498
155.085297	3583.080811
157.101166	6323.411621
158.07373	71.213615
159.08139	186.219925
159.117111	9889.706055
161.09584	111.788483
163.075974	115.2733
165.070023	134.942413
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168.092529	962.986328
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169.075989	143.063889
169.10144	5763.657715
171.116806	6421.938965
173.13237	15889.230469
173.155045	86.664917
175.110947	222.646103
177.091125	122.2733
177.127121	69.425133
179.082184	198.396866
179.089523	123.791634
181.101044	1435.044678
182.114639	112.972786
183.11705	3618.049072
185.132751	1291.19104
187.110168	222.241882
189.089111	133.543442
191.106766	1151.051025
191.128601	60.512032
193.099228	479.215729
195.115845	503.972778
197.133331	2408.548584
199.147812	16564.072266
201.164032	2938.746094
203.107574	250.222015
205.122635	328.003143
207.116562	569.093506
209.118774	104.4534
209.132263	252.460754
211.111359	711.404724
211.148651	888.459778
213.161789	238.181824
215.105621	187.998947
215.179779	659.422363
215.192398	81.69738
217.119019	188.697388
220.124939	410.731964
223.147919	2226.002197
225.127136	476.933502
225.163727	10656.402344
225.180862	111.209419
229.122543	754.938843
234.140015	372.682678
239.142975	226.630249
239.179031	2311.030029
243.140152	340.027557
243.17485	3417.728271
249.163849	2986.251465
257.148926	114.700531
267.174377	1318.139771
285.184814	2205.064941
303.195007	369.125671
405.264557	64.059685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228590
PEPMASS=488.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H41N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(33)35-16-19-18(2)20(15-21(19)32)31-17-28-23-24(31)29-26(27)30-25(23)34/h17,19-21,32H,2-16H2,1H3,(H3,27,29,30,34)
INCHIAUX=DHCJPNXBUUJDLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228590
SCANS=17107
65.038742	70.201599
69.070862	51.942425
79.054443	152.157761
81.069084	231.5466
91.054131	932.64386
95.085373	96.472664
109.06559	222.744263
135.030869	574.290222
152.056564	4247.982422
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228591
PEPMASS=509.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Morphothiadin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1c(Br)cc(F)cc1
INCHI=InChI=1S/C21H22BrFN4O3S/c1-2-30-21(28)17-16(12-27-6-8-29-9-7-27)25-19(20-24-5-10-31-20)26-18(17)14-4-3-13(23)11-15(14)22/h3-5,10-11,18H,2,6-9,12H2,1H3,(H,25,26)
INCHIAUX=SQGRDKSRFFUBBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228591
SCANS=17108
42.033722	127.0
56.048824	587.0
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352.983124	90.0
353.029053	210.0
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356.0112	78.0
357.072906	79.0
376.953766	89.0
377.953461	108.0
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382.044281	1355.807617
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397.057526	178.0
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421.998779	1619.356445
422.059357	81.0
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435.025787	391.0
437.024536	373.736847
445.999084	226.377777
463.022797	842.93512
463.065216	97.0
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465.017303	485.174866
481.037445	93.0
492.037384	132.0
509.067169	1235.605103
509.120941	103.0
511.06308	481.803375
511.096771	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228592
PEPMASS=594.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C2OC(C)(C)OC12)Oc1ccccc1
INCHI=InChI=1S/C25H32N5O10P/c1-15(2)36-22(31)16(3)29-41(34,40-17-9-7-6-8-10-17)35-13-18-20-21(39-24(4,5)38-20)25(14-26,37-18)30-12-11-19(28-33)27-23(30)32/h6-12,15-16,18,20-21,33H,13H2,1-5H3,(H,29,34)(H,27,28,32)
INCHIAUX=TXBPDBOLAXPWAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228592
SCANS=17109
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80.049179	312.505493
81.034401	53.746376
81.044266	108.171944
82.028275	89.591324
82.039871	202.765747
84.055328	93.347473
85.027679	53.68618
92.048462	207.300995
92.054405	92.107742
94.02816	210.936722
94.03933	153.759415
95.012543	210.798264
95.050148	60.057381
106.064201	135.317825
107.048988	164.572647
108.019653	74.55481
108.056358	403.651917
110.024109	61.520935
110.035118	263.557617
112.050529	56.434761
117.043816	59.834332
119.06031	65.086113
120.045395	48.858906
120.081093	63.562229
121.065811	126.566856
122.023804	1024.154785
122.033188	139.15625
124.015572	70.693275
126.053635	134.43634
128.045197	2334.231689
129.042801	39.944473
133.04071	122.407761
134.024094	902.580505
134.032379	101.301689
134.05925	121.123367
135.044357	119.794289
136.015366	58.730927
143.069855	34.781757
148.050858	92.843925
160.049744	161.003891
162.045166	40.681454
162.054886	2982.306396
162.065216	50.29977
164.045334	349.049927
169.064575	55.714329
175.014542	54.976822
178.060959	197.648651
182.056305	4908.970703
182.064743	18.182552
183.01944	47.895611
187.060181	27.467545
200.047073	2197.607178
222.051605	306.918182
231.043243	65.440292
231.054657	281.402069
236.10228	68.717201
246.051437	366.318512
249.062225	931.50769
256.096344	234.268738
278.021667	103.105003
280.096497	98.452103
284.042999	204.23175
288.103973	71.225601
289.091949	533.523071
300.060974	62.609592
307.103668	9937.258789
307.12381	201.400299
318.053009	573.364746
319.060303	32.119709
321.06311	335.04834
321.070099	96.859764
336.064178	88.355179
361.095123	192.110062
367.061829	47.375092
372.07016	109.575264
379.092316	53.168518
379.105804	249.523819
392.102356	109.735611
425.098297	69.179558
425.112335	585.798706
436.095917	71.822243
494.103577	39.59227
536.152649	228.4478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228593
PEPMASS=645.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7295 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3ccc(-c4c(OC(F)(F)F)ccc(NC(=O)C5CC5)c4)cc3)cc2)CC1
INCHI=InChI=1S/C32H35F3N4O5S/c1-2-19-45(42,43)39-17-15-38(16-18-39)21-22-3-11-26(12-4-22)36-30(40)24-7-5-23(6-8-24)28-20-27(37-31(41)25-9-10-25)13-14-29(28)44-32(33,34)35/h3-8,11-14,20,25H,2,9-10,15-19,21H2,1H3,(H,36,40)(H,37,41)
INCHIAUX=MAQDQJWCSSCURR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228593
SCANS=17110
69.033127	105.847343
107.049194	91.823936
183.068268	78.851669
252.062241	54.483082
348.06073	26.048321
348.070557	135.730942
348.084503	7439.741699
348.094177	20.532804
348.104706	77.635399
348.126221	17.95437
349.126373	36.548866
350.098663	41.267437
350.104523	17.622412
377.184235	16.398064
453.141449	1135.054932
453.146759	22.942842
453.166779	20.040401
454.139771	58.096935
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228594
PEPMASS=520.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabrafenib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1nc(-c2c(F)c(NS(=O)(=O)c3c(F)cccc3F)ccc2)c(-c2nc(N)ncc2)s1
INCHI=InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
INCHIAUX=BFSMGDJOXZAERB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228594
SCANS=17111
69.043747	160.604874
218.029999	105.959953
240.043915	46.769863
241.053085	48.3783
260.047424	172.686981
260.05481	117.609184
275.088318	85.903244
277.059143	126.519547
281.074219	59.938686
286.057251	329.551147
291.071136	76.384361
292.075531	217.901794
296.10321	132.172714
296.111237	362.819427
306.977905	12.139954
307.014313	15.292989
307.08139	190.600983
307.101074	33563.894531
307.123016	236.159485
307.610535	11.944559
308.031036	37.053013
308.039154	12.98288
308.135376	25.14333
308.211334	13.236055
308.474457	11.363225
308.655426	21.572252
309.098846	613.885254
309.109955	172.010788
316.114502	127.356094
322.112366	326.425201
323.09726	80.885796
323.119751	1803.45752
325.0914	18.936283
325.112427	32.654179
326.098328	52.214935
327.094849	65.836021
327.110168	277.295563
328.094452	82.273193
342.114716	390.062225
343.002594	29.83102
343.12558	3080.549072
343.14325	107.150948
343.17746	28.980194
373.071625	55.257641
456.148193	280.784607
505.080994	140.862793
505.099579	36.810791
520.108643	14493.214844
520.147095	60.783863
521.282837	16.213547
521.866821	24.509336
521.940735	13.732789
522.061157	39.390434
522.858093	11.864985
523.091736	72.574631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228595
PEPMASS=488.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H41N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(33)35-16-19-18(2)20(15-21(19)32)31-17-28-23-24(31)29-26(27)30-25(23)34/h17,19-21,32H,2-16H2,1H3,(H3,27,29,30,34)
INCHIAUX=DHCJPNXBUUJDLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228595
SCANS=17112
67.052902	96.783539
81.070259	200.839157
91.05455	650.810181
110.036316	115.604492
135.03006	527.820923
152.055954	1067.571533
153.040359	93.996262
487.357025	115.84713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228596
PEPMASS=309.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(NC3CC3)nc2=O)OC(CO)C(O)C1O
INCHI=InChI=1S/C13H16N4O5/c14-6-13(11(20)10(19)8(5-18)22-13)17-4-3-9(16-12(17)21)15-7-1-2-7/h3-4,7-8,10-11,18-20H,1-2,5H2,(H,15,16,21)
INCHIAUX=KSPPGAZKFCOIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228596
SCANS=17113
39.023125	390.753113
41.039005	506.195984
42.034012	150.734909
54.033321	147.023651
56.013321	308.484589
56.049091	198.246994
57.033508	155.021973
58.065254	1972.178589
58.07058	132.092896
67.040909	168.723511
68.013687	47.147213
69.044662	2266.178467
71.025444	59.897892
73.028816	81.828407
79.029091	68.126442
80.049034	370.099518
82.065079	2067.140869
83.014656	71.595139
83.060684	37.253529
84.044548	656.605286
84.081215	71.349411
92.050102	646.306091
94.038895	783.573669
95.023911	3411.951416
96.007736	394.313354
97.039185	364.510559
107.05938	193.639877
109.076263	1012.063904
110.022217	203.790329
110.047226	102.652206
110.058876	68.967827
112.050667	3262.113281
117.046089	48.053787
124.050911	761.067871
125.070656	3343.591309
125.084717	128.406952
130.551727	42.406296
134.07103	838.681702
135.054764	853.177734
151.920731	57.272224
152.081863	21300.203125
152.09845	104.86747
152.907654	12.843778
153.078323	441.951233
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228597
PEPMASS=500.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228597
SCANS=17114
36.603024	45.129887
58.036591	61.736259
73.191307	86.945717
76.038826	1892.045044
76.050026	67.006081
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88.039902	144.822067
91.053917	3615.229248
92.377548	17.978163
93.068985	389.241028
94.063972	49.393867
103.053604	742.439758
105.067627	94.381165
107.049248	292.382538
108.082382	99.344994
109.065094	224.327072
115.05114	122.761917
118.065933	90.718575
119.04879	3223.486572
119.056885	73.663261
119.072311	32.568462
119.581703	22.136929
120.023666	31.517948
120.044312	61.176144
120.080551	54247.800781
120.094498	364.849609
120.399063	63.480751
120.40596	63.19698
120.691925	19.943201
120.711975	46.463829
121.150024	12.756895
121.785164	29.285828
121.889732	14.693446
121.948143	22.021917
123.855499	22.497486
130.067978	43.450153
132.081299	273.491913
132.08934	47.507732
133.060684	2144.762207
135.868011	30.827547
136.047821	37.389622
136.075363	18898.470703
136.088959	57.900532
143.043884	135.583008
146.059326	88.501808
147.044418	381.214355
148.075882	2214.506592
160.074341	94.8069
165.099442	171.461456
176.072006	124.180946
176.991333	24.875334
177.102005	6441.944824
193.096649	1949.565186
205.09668	3225.536621
221.091782	3915.89917
233.088486	58.015545
262.118286	763.141357
274.123352	57.970261
278.113251	95.094597
280.127838	949.288635
280.135895	376.964539
290.112061	416.633484
295.147095	87.949455
319.139404	1015.788696
320.487823	14.693446
337.147552	153.5625
350.149872	225.484909
368.156158	170.957169
380.160217	103.447411
425.179382	190.354034
483.185883	74.467529
484.197968	45.657642
527.134949	10.413321
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228598
PEPMASS=522.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Historphin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)O
INCHI=InChI=1S/C24H29N5O7/c25-18(10-16-6-8-17(30)9-7-16)23(35)27-13-21(32)29-19(11-15-4-2-1-3-5-15)24(36)28-12-20(31)26-14-22(33)34/h1-9,18-19,30H,10-14,25H2,(H,26,31)(H,27,35)(H,28,36)(H,29,32)(H,33,34)
INCHIAUX=BGFPKYKDLYYTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228598
SCANS=17115
38.045948	10.733796
120.048271	19.68256
124.000443	65.899635
136.074402	38.70229
249.058929	36.700092
359.13443	113.002182
362.14505	36.291904
408.150665	72.615852
415.145203	257.533997
419.168396	99.246384
447.165833	33.036224
465.173309	364.396912
466.184448	35.961987
522.194641	1434.021118
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228599
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228599
SCANS=17116
64.978523	108.154953
90.995422	175.543701
94.988373	59.405224
96.407082	48.388569
115.02948	45.871601
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115.067154	111.664131
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116.06179	32153.800781
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116.37307	11.29243
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117.258797	10.583598
121.17659	23.248787
125.016777	215.655899
127.993195	17.861691
133.063766	374.584656
135.059402	80.330162
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143.060669	986.958923
149.014954	550.113098
150.986664	11.29243
151.030701	37836.359375
151.043167	276.116791
151.392761	26.086334
151.727478	58.106785
152.516205	16.065992
153.027893	5096.938477
162.076843	2231.081299
163.08786	86.11132
192.088806	1941.239746
196.037384	22.294432
217.513962	10.613535
226.049454	452.88623
238.045578	129.358582
256.05896	8545.200195
256.071045	77.715889
274.069702	1667.711914
286.072449	70.395523
424.094299	1667.930908
428.451385	12.514547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228600
PEPMASS=353.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C15H20N4O6/c1-14(2,3)12(22)24-6-8-10(20)11(21)15(7-16,25-8)19-5-4-9(17)18-13(19)23/h4-5,8,10-11,20-21H,6H2,1-3H3,(H2,17,18,23)
INCHIAUX=LQMXUPHAIKGUQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228600
SCANS=17117
39.022026	24.188936
42.03318	95.447075
55.017445	182.786011
57.070351	432.829376
69.044991	1069.016968
85.027771	178.546814
94.039604	739.661621
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103.075775	74.908691
111.810211	39.604713
111.998718	65.61734
112.050568	25653.941406
112.061836	147.584076
112.068398	53.01791
112.521141	21.681162
112.931091	21.757671
113.048492	245.354706
113.797356	18.988028
187.100586	97.31665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228601
PEPMASS=359.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENVIROXIME [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)S(=O)(=O)n1c(N)nc2c1cc(C(=NO)c1ccccc1)cc2
INCHI=InChI=1S/C17H18N4O3S/c1-11(2)25(23,24)21-15-10-13(8-9-14(15)19-17(21)18)16(20-22)12-6-4-3-5-7-12/h3-11,22H,1-2H3,(H2,18,19)
INCHIAUX=IWKXBHQELWQLHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228601
SCANS=17118
20.550362	32.55867
22.013971	20.24535
39.024036	73.847969
41.03883	323.993683
43.054478	404.545929
50.01498	102.917747
51.022648	624.927246
62.535492	22.356422
65.039703	50.422588
77.0383	6036.067383
77.04644	70.088112
77.77774	15.060449
78.418831	12.97332
90.03289	24.773518
93.0588	33.573059
104.062393	68.695351
105.033051	189.901276
105.044632	3838.052734
105.053413	69.386375
115.054214	328.541351
121.056931	45.463902
121.067673	56.480549
131.0439	63.223976
132.056015	2386.170166
132.069595	31.707296
133.038818	22.356422
133.0634	19755.410156
133.07785	141.849792
133.085236	50.332005
133.86496	66.754906
135.063858	28.885763
143.072144	124.924019
146.068268	70.040886
148.054153	72.20562
149.05896	351.365295
157.07515	76.143456
158.058441	749.993713
159.06662	1117.339722
159.079254	34.571129
160.060577	43.761501
166.050919	38.433636
166.065155	175.974152
175.109665	334.020691
183.088715	25.965137
184.086624	1039.436768
194.081543	121.865784
208.086182	76.909981
218.06694	47.161831
219.080627	199.461914
223.097794	205.448929
234.088379	85.010536
235.037155	59.31826
235.050568	18.279245
235.087097	58.319672
235.09787	11675.410156
235.108368	93.067543
235.119064	48.055527
236.117096	74.695435
236.757095	22.049646
248.108002	60.901558
251.09465	327.038544
253.108124	8267.408203
253.842178	12.676851
254.119629	22.033489
254.137543	16.626465
254.466354	11.111241
261.111176	213.05954
262.119904	510.837585
262.136536	45.797207
277.144043	240.567596
295.155273	145.701065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228602
PEPMASS=584.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228602
SCANS=17119
131.060944	414.121765
389.221985	31.45211
584.237793	46.968998
584.266418	292.036346
585.267212	318.623657
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228603
PEPMASS=562.282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SE 063 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(CN2C(=O)N(Cc3cc4c(cc3)[nH]nc4)C(Cc3ccccc3)C(O)C(O)C2Cc2ccccc2)c1
INCHI=InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)
INCHIAUX=QQBJVZITBVPJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228603
SCANS=17120
28.894558	10.536583
38.410046	10.463417
77.041077	125.512161
79.054451	102.87809
91.054779	119.341507
105.989906	108.87809
106.065063	9036.626953
113.986313	10.536583
120.08036	615.682739
131.060089	10545.545898
131.072662	67.975578
132.079773	129.024231
164.105423	140.268433
168.08075	110.804924
225.140976	144.073532
229.097809	163.805191
236.11824	1404.349487
251.119965	141.024689
260.142883	76.975487
335.164886	174.853485
339.169556	58.121822
340.585449	10.536583
606.848633	10.536583
686.087158	10.463417
1156.837524	10.536583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228604
PEPMASS=419.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228604
SCANS=17121
78.034019	560.683533
84.054314	26.665909
85.039078	101.582901
85.049995	18.283674
86.059425	51.275654
88.076042	114.719551
91.053993	26.547081
105.596664	19.613749
105.736946	11.822897
106.065063	8425.773438
106.075928	152.448044
107.062149	50.397141
110.035225	79.213112
113.071365	93.983894
118.060768	16.323904
118.067871	31.128628
120.08004	56.471497
126.054527	15.779286
130.098053	34.124989
132.08049	45.10006
138.065689	33.214783
139.061722	244.221298
139.072662	53.794231
139.076004	18.322603
151.061646	174.138016
152.053207	11.058216
153.076431	98.035034
155.093658	43.444744
156.075867	79.996956
159.092377	37.042988
160.076111	34.039608
165.076538	221.862228
195.088577	50.786068
196.089447	61.201084
196.095734	135.55394
197.102249	279.301971
314.150391	15.329899
314.161499	1098.187378
314.170959	61.875568
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228605
PEPMASS=441.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Apilimod [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccc1
INCHI=InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)
INCHIAUX=HSKAZIJJKRAJAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228605
SCANS=17122
20.830063	11.0
23.780689	11.0
24.70866	11.0
34.215145	11.0
37.942162	11.0
58.285732	11.0
63.630917	11.0
65.163498	11.0
65.967239	11.0
71.274506	11.0
80.587486	11.0
83.6847	11.0
90.861015	20.0
115.689583	11.0
130.401031	11.0
135.456573	11.0
141.257126	11.0
144.765594	11.0
183.925903	11.0
205.167419	11.0
214.853699	11.0
248.144165	11.0
274.23996	11.0
276.335083	20.0
278.763275	11.0
289.009277	11.0
291.101013	73.0
318.139191	11.0
323.139557	87.0
337.935577	11.0
360.783417	11.0
361.511688	11.0
407.48996	12.0
427.565704	11.0
460.281128	11.0
467.167145	11.0
483.990631	11.0
527.380127	11.0
567.307556	11.0
595.526917	11.0
619.198914	11.0
621.436401	11.0
689.646179	20.0
754.31604	11.0
803.277405	11.0
805.094604	11.0
822.622498	11.0
919.844971	11.0
929.33905	11.0
962.221313	11.0
1049.307495	11.0
1050.569702	11.0
1068.873291	11.0
1081.976196	11.0
1107.417847	11.0
1114.726196	11.0
1117.307617	11.0
1130.660889	11.0
1194.922852	11.0
1214.263184	11.0
1295.527588	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228606
PEPMASS=453.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Merimepodib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(-c2cnco2)ccc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)c1
INCHI=InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)
INCHIAUX=JBPUGFODGPKTDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228606
SCANS=17123
39.02306	130.674438
39.025208	39.375565
41.038868	323.598663
43.054104	693.887939
43.05838	77.401711
68.013596	442.562958
71.024818	23.225513
71.049217	4226.540527
73.53569	22.025566
74.024361	74.238411
77.03759	234.881561
79.05378	378.439148
91.053375	146.280426
92.050285	198.521652
94.064285	718.92572
94.070206	70.053612
106.064995	4747.833984
106.083656	47.690742
106.175888	12.760148
107.037468	66.140213
108.08313	76.525276
109.051323	92.790657
116.049622	175.380646
118.064537	335.885284
120.043526	193.959946
120.0812	266.686279
122.05954	62.002792
124.076172	1289.38147
128.049957	225.623581
130.065216	346.525635
131.060577	148.197617
132.043808	1426.775269
132.051575	75.074142
132.067886	544.162659
132.08284	143.517563
133.052628	214.492813
134.060349	572.537476
136.0755	1426.44751
143.07132	141.31781
145.075928	903.956421
146.059891	762.717468
147.053665	93.394989
148.038498	64.865822
148.062836	402.241943
148.076843	303.9375
149.048523	140.466751
150.055405	1946.547241
156.045547	157.749222
158.047272	91.174423
158.057526	74.681519
159.030136	299.370697
160.061859	147.612213
161.07254	151.467987
162.054291	1527.383179
163.085663	635.274902
167.08284	109.328232
171.056427	50.324963
172.039185	246.977493
173.070557	1593.141846
174.043457	107.519196
174.053741	335.333099
174.068405	66.996193
175.026245	71.192818
175.086746	93.1278
176.034363	2434.748779
176.107971	73.13015
186.053528	64.049431
189.065659	447.292816
191.081055	4270.52002
191.09465	32.865456
193.060425	15.514116
199.049271	97.879951
201.066162	298.571045
203.081421	58.657745
217.060638	2653.631836
229.06102	256.143036
234.091705	68.831978
235.083771	52.950802
237.122986	67.790413
248.089203	60.91478
250.105713	56.126408
251.115906	88.043724
267.112823	2013.263428
277.096802	526.363525
279.099609	58.385845
279.11203	422.554749
293.113983	255.509293
294.124634	1026.088867
295.10733	266.893707
320.10318	41.567352
322.118347	2881.012695
365.123596	221.036346
383.135559	81.794678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228607
PEPMASS=603.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1355050-11-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)
INCHIAUX=RWWYLEGWBNMMLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228607
SCANS=17124
24.609987	30.548052
37.00668	54.964912
39.023006	150.501678
41.038898	201.88382
42.033722	89.316063
43.029202	54.826527
43.054398	921.088562
44.03492	39.757408
44.049946	4329.982422
44.054928	52.531841
44.058483	31.399006
45.03429	154.934952
55.017445	45.915146
57.070057	502.723297
65.995171	28.022072
67.017769	1050.976807
68.049316	27.944929
70.064789	60.849461
73.028725	251.202744
77.037636	219.664948
80.049843	140.174118
81.03389	41.541439
85.101479	744.121094
90.054733	789.595459
93.070236	44.359886
94.970879	35.40097
95.049835	296.531708
97.999725	133.790329
98.060158	827.292603
98.98452	36.614079
103.053787	381.30368
105.045319	191.21669
106.005356	305.153687
119.057884	93.181511
120.056023	101.667206
120.081017	328.888153
120.092644	43.94817
121.064751	1012.687012
124.015213	459.631958
130.039963	101.178017
131.048691	503.465912
131.058029	56.158127
134.985062	47.985107
135.066483	1112.265747
144.064255	56.019222
146.07106	169.347427
147.066025	3330.460693
147.074997	47.492336
156.019699	33.109856
158.032074	96.958206
159.066299	200.52861
160.06398	68.896828
161.04541	248.265518
165.010269	512.92981
172.05484	50.816963
172.062378	447.517059
173.081284	530.474121
174.030365	127.130112
174.065506	39.00758
174.14856	40.399914
175.015564	98.869072
175.061111	2170.205811
175.070465	153.513138
175.08934	75.597214
178.027405	290.379089
182.036438	465.323181
183.020935	932.599487
183.030258	23.885889
184.060928	35.040768
186.075943	58.438812
187.059067	59.956196
190.074554	22.574121
196.036774	137.144302
199.013702	177.626953
199.084702	43.061855
199.990387	70.255272
200.03273	45.975407
200.047241	38601.316406
200.056931	142.091293
200.065094	162.188553
200.072449	45.667328
200.918625	22.448221
201.029984	289.888
201.060837	138.83786
201.075912	428.424194
202.07251	8695.507812
202.083847	50.051807
203.068893	56.960621
210.030426	77.078941
211.007812	33.126793
211.015915	220.918747
214.074417	82.428368
218.057343	88.696625
224.032852	49.837879
226.062653	55.548355
228.036835	50.838486
228.042267	218.294403
228.083618	66.266678
228.090942	118.518707
228.999161	34.327675
229.025833	2044.219604
229.071777	9291.302734
229.083649	44.941658
229.090149	76.064865
229.098145	43.551025
230.066757	64.874908
231.041748	32.714859
231.084717	30.495663
242.06076	36.875103
246.052643	4488.896973
254.057327	1749.072144
254.067123	48.408833
255.054749	22.693924
256.082306	389.615173
272.068024	10890.404297
272.083191	106.124512
273.082123	34.694805
274.079193	96.766792
274.093048	2609.089111
274.106842	47.528873
274.117737	32.732594
275.132812	24.85157
300.063568	1014.116821
300.074585	27.300165
318.074677	3607.038574
318.091675	27.238352
318.097168	26.092104
319.083618	56.948929
320.0737	46.297588
330.143738	62.723679
402.166382	208.179581
430.090942	31.764029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228608
PEPMASS=500.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2628280-40-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(C#N)CC1CCNC1=O)C2(C)C
INCHI=InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)
INCHIAUX=LIENCHBZNNMNKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228608
SCANS=17125
29.097071	16.806355
39.022305	118.26606
40.302708	46.423634
41.038906	272.330597
53.007183	63.904739
67.738152	58.694801
68.049484	6853.625977
69.046867	42.505676
69.07	1359.313965
69.074448	163.670547
74.365196	21.199621
77.039162	67.241394
81.070404	243.889175
82.064743	100.598099
93.069801	267.90329
109.064751	586.141235
110.059578	83.81694
110.096298	12725.307617
110.103653	11.536304
110.109749	14.089369
111.092468	42.183689
114.015503	365.235229
122.093872	50.111244
127.086029	214.403366
138.091156	105.08004
177.102722	17.553049
182.078659	1120.487427
192.077728	135.033447
209.103973	250.742813
274.156738	54.21463
291.182343	151.800949
319.163208	305.079163
1112.587646	49.064507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228609
PEPMASS=576.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alamifovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(Sc2c3ncn(CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)c3nc(N)n2)cc1
INCHI=InChI=1S/C19H20F6N5O5PS/c1-32-12-2-4-13(5-3-12)37-16-14-15(28-17(26)29-16)30(10-27-14)6-7-33-11-36(31,34-8-18(20,21)22)35-9-19(23,24)25/h2-5,10H,6-9,11H2,1H3,(H2,26,28,29)
INCHIAUX=VDBGPMJFHCJMOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228609
SCANS=17126
46.813507	21.011986
57.033546	817.624268
57.039219	54.091385
59.013428	34.842724
61.008812	395.267578
63.023682	145.526199
65.019203	52.670975
68.970383	71.52401
73.008682	35.730755
78.046013	57.21476
83.010544	207.245102
90.994385	1334.041138
93.000572	22.840595
93.015045	194.229691
93.032578	60.704857
98.982033	78.741409
104.969734	55.097725
107.03614	75.264999
108.042114	57.257652
108.055618	368.314484
108.063812	36.201195
109.011314	47.488804
111.026848	30.989071
113.02066	3037.027588
113.027512	47.19006
113.035858	23.340591
116.990799	203.983917
116.996498	40.212505
118.988457	153.33873
120.982117	159.888199
121.06604	34.788902
123.993996	37.551414
125.017014	89.153122
126.01075	81.70768
128.990952	280.954895
133.052246	138.496567
134.046188	1206.677734
134.059738	83.442749
135.067169	187.151978
138.010056	42.777637
138.065002	172.597168
139.007492	305.084991
139.021606	299.286377
141.015305	333.959351
141.038116	83.342659
146.049652	36.40778
149.071686	43.009411
151.006577	56.676727
152.029755	24.457445
156.986023	42.928932
160.062302	522.918884
163.063583	61.384514
165.076569	59.603733
166.013336	36.793926
168.028748	20.310087
176.993652	226.257721
178.068863	24.972116
178.987915	251.536331
180.033859	47.739624
190.072021	245.176208
195.0009	35.358566
195.030991	41.61895
200.991425	44.476871
228.987915	54.761581
238.989609	78.354721
242.050095	24.499308
242.10434	24.036579
258.995087	2745.269043
259.014648	67.417015
259.053314	113.127136
274.070129	50.209686
274.07547	1647.122559
277.006561	50.715565
284.117249	23.151291
300.087524	144.427979
300.096619	68.49044
301.087219	23.833197
301.097809	89.32164
302.072754	43.501736
303.021179	2297.861572
303.040649	26.854441
303.047974	20.628374
330.101501	257.36084
436.058624	441.104187
437.913574	26.140009
441.021362	58.102619
544.061035	44.797752
544.115295	39.104561
575.743774	23.733685
575.832825	24.977282
576.014465	46.641956
576.048462	71.808838
576.069824	226.25708
576.090271	30456.804688
576.112854	66.764641
576.119507	140.209061
577.056641	38.509972
577.119629	46.090271
577.137878	26.42281
577.857483	20.408625
578.068359	24.100912
578.2948	20.123512
578.490723	20.313896
578.639465	23.945604
579.079163	62.537956
579.091125	76.576439
579.760864	27.501942
939.058105	26.839016
981.260315	22.222218
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228610
PEPMASS=517.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=balapiravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C
INCHI=InChI=1S/C21H30N6O8/c1-10(2)17(28)32-9-21(25-26-23)15(34-19(30)12(5)6)14(33-18(29)11(3)4)16(35-21)27-8-7-13(22)24-20(27)31/h7-8,10-12,14-16H,9H2,1-6H3,(H2,22,24,31)
INCHIAUX=VKXWOLCNTHXCLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228610
SCANS=17127
28.213091	10.764943
43.053249	72.513786
100.039207	217.501709
112.050529	451.712006
122.034645	326.824097
134.034378	347.5466
164.04599	99.880455
198.075439	174.235062
246.086945	62.872406
271.055298	30.449987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228611
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228611
SCANS=17128
39.025585	51.333092
44.01347	127.813553
55.054443	260.495789
63.021664	17.597387
66.015556	61.929043
68.99456	38.117237
80.947426	40.868961
96.004639	18.882879
117.056084	74.978294
126.009857	44.998409
130.064667	73.495377
140.025925	83.443764
151.00705	49.220963
151.01889	47.215401
151.053497	11.225931
153.039871	56.754051
153.069031	73.584694
153.137527	13.340611
154.007492	49.961548
155.073593	44.521847
163.01767	41.247662
163.041733	10.862549
164.025314	104.611336
166.005096	24.071865
168.082489	46.644791
169.009689	184.547882
170.097839	101.831947
171.058777	55.350109
178.065125	101.847252
179.000931	100.557091
179.073196	214.450378
180.995514	94.054855
181.016037	90.453262
184.063904	58.07843
188.07988	17.965782
190.045441	36.860455
198.046326	31.57468
198.052902	319.640198
198.059189	25.978748
198.074448	130.233154
199.00769	29.051825
199.076157	93.21167
199.079727	190.508804
200.007645	100.638748
201.987564	36.557739
204.05632	34.092941
207.03241	95.273842
212.008911	94.855324
213.070938	44.789322
213.100845	82.065331
214.041443	299.78891
216.004776	38.443455
219.031662	286.506653
219.085083	69.830452
222.080078	19.992868
224.052841	27.057093
224.06749	198.355911
230.005539	201.218719
232.013931	983.496399
232.025146	71.140472
232.033035	46.153389
233.048355	135.952896
234.045609	307.240814
238.082794	21.845413
238.994019	47.365326
239.089478	89.975357
240.046005	48.996925
243.011124	118.01236
245.020935	308.875549
248.012054	22.843927
248.072052	73.478447
249.003326	1420.700317
249.020721	106.613335
254.054916	48.142151
272.046509	67.300407
274.051971	51.882904
274.060028	505.052795
276.058319	23.716045
277.050171	39.002575
299.053558	12.379085
317.048706	22.371469
317.064697	275.498169
317.074188	84.923203
319.064331	26.53809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228612
PEPMASS=405.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=lovastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
INCHI=InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3
INCHIAUX=PCZOHLXUXFIOCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228612
SCANS=17129
39.023178	210.456055
41.039143	360.698242
41.506901	58.018536
43.01815	706.854492
43.054462	141.1716
45.034344	119.511223
53.039238	191.390488
55.018101	898.375793
55.054745	2493.722412
55.063473	103.920074
57.034393	295.75
57.069855	649.602295
65.039009	59.538498
67.053886	2022.795288
67.060287	113.564301
68.997368	227.365829
69.03273	200.330215
69.069801	1217.727295
71.01281	1068.299438
71.049706	568.379761
77.038422	1444.414673
79.054146	7122.259766
79.068466	109.551178
81.070091	7854.623535
83.024673	71.766388
83.049103	2782.710449
85.028442	64.407722
85.065193	991.492493
87.007637	195.326141
89.023567	697.304871
91.054276	3690.946045
93.069588	4008.963867
93.078552	53.065521
95.049561	316.133514
95.085472	1745.644775
97.064606	1904.206665
97.073402	79.668045
101.058678	103.489281
103.053352	255.89093
105.042015	75.346077
105.069595	9697.068359
105.077843	231.042664
107.049164	424.307251
107.085648	4776.23584
109.06459	526.249146
109.10157	498.794678
111.044258	145.061417
115.053841	645.48999
117.069786	2267.01001
117.076912	120.478363
117.082367	71.640656
119.085442	5140.462891
119.098015	67.119804
121.064354	233.146439
121.101189	1287.207031
123.079987	296.200592
123.116447	113.44706
125.059746	385.895752
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128.061813	1931.728882
129.07016	2370.402344
131.08519	9969.280273
131.098572	71.795853
133.101303	2186.720947
135.080704	322.430725
135.117249	227.328262
141.070465	1033.470825
142.077347	2753.66748
143.085312	14661.551758
145.04541	68.851219
145.063385	77.50901
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145.101242	8153.655273
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145.11673	85.171097
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147.117615	463.383484
149.058716	113.620888
149.096298	227.317032
151.075485	304.952759
153.070496	261.084351
154.091324	92.665565
155.060883	139.858566
155.085129	2626.624756
157.101151	5331.874512
159.107254	199.604889
159.116714	9626.74707
160.135849	86.602219
161.096558	237.728256
163.076416	104.4039
163.110214	255.050995
165.09198	320.87616
166.077484	147.221634
168.092606	535.575928
169.101303	5375.987305
169.118835	60.618782
171.080032	156.307053
171.11702	5868.569824
173.096466	111.896736
173.132233	15228.583008
173.151413	97.052132
177.089935	238.120361
178.077942	140.29834
181.101379	705.997742
183.116791	3497.970215
185.132507	953.910156
187.111221	393.177063
187.140656	122.498428
187.147491	128.221451
189.091476	184.034042
189.164215	122.107117
191.105957	1538.096191
192.092728	105.22377
193.100266	455.174316
195.117218	447.429718
197.097519	135.603638
197.132568	2164.020752
199.111969	71.29026
199.147934	17074.939453
201.163971	3687.025391
203.144241	95.680916
205.099182	155.447525
205.122803	334.27005
207.116806	638.495422
209.115417	93.882767
210.141342	300.078522
211.110474	443.702271
211.14772	1030.545532
213.1633	300.593048
215.104202	112.143448
215.177917	822.969604
219.117188	63.968262
221.133057	261.089233
223.148773	2433.091797
225.128799	404.29068
225.163864	10085.40918
225.182373	54.992023
226.253983	55.423996
229.123322	789.648315
234.13765	150.694519
239.143387	484.406738
239.179413	2006.524414
240.184921	123.336304
243.13829	336.471161
243.173721	3705.052246
249.164307	2196.572998
252.153412	62.786694
267.173889	1131.134521
285.18515	2070.253418
303.195831	422.236877
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228613
PEPMASS=367.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(c2nc3c([nH]cnc3=O)n2C2OC(CO)C(O)C2O)CC1
INCHI=InChI=1S/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)
INCHIAUX=ULNYWSYTZHUVLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228613
SCANS=17130
42.03381	174.094543
43.017342	96.124702
56.049477	127.295563
57.033573	92.908524
58.065212	740.947205
70.06424	82.962311
82.065178	99.874184
84.080589	1348.570068
96.055336	111.753883
123.066956	89.545578
124.051376	33.978733
135.066025	68.228088
137.045624	41.430912
151.058975	248.348495
160.06366	51.95155
178.072144	2071.938477
204.086914	127.808296
233.117279	86.764305
235.129715	6430.841797
235.149048	49.479916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228614
PEPMASS=347.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-sulfamoyladenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1
INCHI=InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)
INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228614
SCANS=17131
69.033768	72.461617
71.013077	30.486622
92.025627	62.869236
94.039528	75.1968
97.028099	233.251953
100.989349	131.17215
109.050606	196.306091
117.021576	52.921761
119.001167	281.190369
119.035309	733.212402
136.061737	12735.789062
136.073715	102.428154
137.057846	252.199158
178.069778	69.526772
179.003433	335.845917
197.015137	195.861237
347.075684	42.343197
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228615
PEPMASS=296.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC627046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228615
SCANS=17132
43.019875	34.636662
44.049156	41.064194
45.03381	109.429459
46.065475	128.021805
55.017525	148.840073
55.054806	79.449043
57.033234	148.94223
67.031113	79.571251
69.032791	151.031662
71.011948	290.524231
71.060509	1682.852783
81.044472	60.472904
82.039551	172.51091
85.028809	239.2603
93.032143	305.570343
94.040199	1176.224976
96.054146	46.19075
106.040642	57.715855
108.044189	130.894638
108.056396	410.950195
110.070389	18.954401
119.035889	291.430634
120.042763	2633.458008
120.055626	178.947067
121.042686	47.982964
121.050735	3175.993408
121.058426	97.450516
122.046043	107.002579
122.061859	144.766434
122.072578	31.287436
122.093796	26.283829
123.065994	667.220154
123.076057	26.91629
132.045822	104.691216
133.052719	47.820202
137.081482	384.817169
148.062729	152.323273
149.064499	56.599785
149.069855	2273.513672
162.076828	1578.375122
162.088806	50.298306
164.08017	73.362984
164.093262	43030.382812
164.10791	184.323517
164.946701	38.999142
165.006638	25.26219
165.015381	13.699515
165.064423	23.883472
165.088989	85.354507
165.114258	19.809917
165.344894	34.988476
166.700241	21.873955
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228617
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglufanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228617
SCANS=17134
37.007248	39.000675
39.023724	121.522659
39.030273	10.621675
41.038803	526.037659
56.049408	2465.213379
56.055336	66.366768
57.033092	35.252377
68.050407	32.354046
74.024132	44.582218
80.049255	164.650192
82.028351	32.066391
84.044144	15047.458984
84.053452	82.36348
84.567841	11.078497
84.720192	11.239702
85.028084	415.554199
85.038292	197.511597
91.054367	217.568466
95.059341	31.777664
97.03994	186.94223
97.076874	79.755493
102.054855	1756.668823
102.066154	24.036549
104.049538	42.753784
108.043671	116.828026
111.054298	175.296371
115.054108	839.060852
117.05748	419.621368
117.070091	526.999268
117.982086	21.170877
118.064888	5240.404785
118.072304	74.29422
118.081795	32.377632
125.071159	768.012085
127.053879	85.252365
129.988251	34.577759
130.057053	18.286606
130.065155	5975.677246
130.075607	88.965439
130.08139	22.625631
132.04425	40.4184
132.080795	3825.116455
132.088699	50.540089
132.095398	25.043011
133.430069	18.695436
139.050186	604.32135
140.047165	23.567266
142.06514	1171.015259
143.065552	78.437134
143.081268	43.35178
143.088654	23.830854
144.044525	160.111298
144.056229	45.303516
144.080719	2264.118408
144.100006	27.968084
146.060043	7150.998535
146.072083	82.774033
147.13205	13.281728
149.292603	15.866564
153.066116	505.85672
155.059616	34.370625
157.06076	326.893921
158.084442	178.491028
159.078079	13.50919
159.091751	3457.998047
159.108826	16.374292
160.07515	165.586411
169.076736	336.858612
170.060196	1792.243164
170.086609	11.157564
171.091354	38.775333
180.082031	21.079399
181.073669	21.786133
187.08696	325.260345
188.055649	96.687309
188.070633	12538.496094
188.079849	96.819176
188.951904	16.702892
197.108154	19.75462
205.096985	947.194885
208.076721	31.295769
208.099899	92.768288
215.082367	112.836731
225.102356	936.591675
225.124588	10.72249
226.09726	33.477371
235.086609	26.568968
252.113159	175.685165
253.09671	258.938446
270.123871	1584.9375
270.134338	58.740273
271.120178	91.989418
280.107727	101.869713
288.137024	43.694546
298.119141	56.418171
299.125305	45.057804
316.129852	18.37431
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228619
PEPMASS=382.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CPA-926 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NC1C(Oc2c(O)cc3oc(=O)ccc3c2)OC(CO)C(O)C1O
INCHI=InChI=1S/C17H19NO9/c1-7(20)18-14-16(24)15(23)12(6-19)27-17(14)26-11-4-8-2-3-13(22)25-10(8)5-9(11)21/h2-5,12,14-17,19,21,23-24H,6H2,1H3,(H,18,20)
INCHIAUX=OTXAWKXSJDFGID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228619
SCANS=17136
43.018665	222.649063
53.038662	448.202942
55.018333	468.876404
55.054775	341.875061
56.049889	529.213684
60.043823	388.864075
61.028366	96.461548
69.033653	1194.248779
70.064125	433.576538
72.044937	361.053467
80.049751	602.648071
81.032585	446.565704
83.012589	404.789032
83.035545	87.717903
84.043976	2031.661133
86.059799	293.364258
96.044449	3481.139893
96.053757	103.422043
97.029083	1075.42749
98.022842	114.481789
98.060196	1750.8479
99.043335	362.582123
108.043106	101.30265
109.028389	1004.957581
109.035103	114.762856
110.059563	268.407776
123.043854	591.638977
126.055031	2073.890137
127.039833	401.756104
133.028534	562.661438
135.045486	166.484818
138.055023	9480.214844
138.066208	115.531807
144.06572	2974.102051
144.079178	33.123112
151.037308	71.069366
166.071869	50.639591
168.065475	906.612305
179.033585	1804.316772
186.075562	321.889496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228621
PEPMASS=570.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eluxadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1
INCHI=InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228621
SCANS=17138
91.054001	1106.468994
103.054184	51.895924
105.035286	63.270176
117.056778	167.578491
118.064835	6268.53418
118.075745	74.2743
119.085678	780.824585
121.065666	70.063416
130.062164	60.647209
131.084808	605.359314
132.046082	24.484564
133.028397	2068.322998
133.042969	72.071266
137.095764	41.010132
144.079102	50.57156
145.076614	629.779785
147.064987	35.721466
147.080429	11129.381836
147.093842	216.863586
147.105072	17.129053
148.11261	374.450958
149.062302	64.067001
151.038147	158.606918
151.045212	31.016596
157.064819	83.62886
164.070984	994.670776
165.05484	8704.200195
165.063583	109.924515
170.714935	31.638123
171.067459	92.94545
171.077393	85.269592
171.091766	76520.484375
171.107635	703.832825
171.119125	10.109234
171.234177	16.991747
171.314972	42.331097
171.470169	40.625492
171.478256	59.934792
171.751221	17.931248
171.806366	30.931585
171.835297	24.591276
171.897934	19.38199
171.911652	28.781399
172.002274	23.21904
172.138443	19.275486
172.156769	12.147308
172.177734	18.955996
172.217834	17.080221
172.336609	20.650906
172.358582	11.156054
172.440643	10.977007
172.452957	33.516483
172.652451	11.206223
172.682953	23.724678
172.754318	36.656723
173.09053	107.511688
173.107986	59.116405
183.09259	110.615158
190.087051	13.171584
191.118362	724.711548
202.086136	21.712149
219.076492	852.396179
220.072372	56.748287
236.10321	736.255493
237.086578	185.864838
309.124481	269.109131
317.125763	269.622223
335.131134	139.30928
335.13913	1002.038635
336.138794	77.668945
347.135498	57.230988
352.162018	16.333075
352.167419	319.181213
364.165222	794.334167
365.150604	818.946777
366.134674	1084.915771
382.175781	3452.693848
383.160645	5339.374023
383.209015	14.7358
384.145599	51.241409
400.189178	165.605881
401.160706	42.046181
401.174164	359.192566
402.171082	91.642319
406.184296	177.260971
407.16864	162.456055
553.249146	43.426189
570.263306	161.715408
570.272705	52.809998
571.273804	183.52507
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228622
PEPMASS=592.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eluxadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1
INCHI=InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228622
SCANS=17139
422.169769	408.079773
430.164917	79.12928
592.254944	601.62146
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228624
PEPMASS=498.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228624
SCANS=17141
39.022373	255.0
41.039207	149.106689
43.041397	220.041733
58.064949	20869.949219
58.07299	179.669189
65.038483	1325.604492
69.033134	371.369385
77.037766	818.730652
78.033188	661.946472
80.050072	283.798004
87.055496	316.036041
89.070282	135.633469
91.040627	217.686584
91.054466	117704.726562
91.065651	3098.579834
91.330978	410.155273
91.337006	321.341614
93.044914	151.038406
94.052071	109.61451
100.076378	300.141785
104.04985	862.37793
105.043793	156.088196
106.065338	93.549553
107.060097	586.585083
115.051323	235.481262
116.046936	246.093323
117.058907	106.007584
123.05555	228.362732
125.072029	100.07634
132.055496	43459.878906
132.069519	310.908173
133.069946	411.375488
134.071411	1086.117554
144.057755	160.068756
145.062164	453.598663
146.071457	3579.296631
147.066833	209.477478
148.052017	240.126129
148.112228	3476.384521
150.066696	1487.313843
150.092834	116.794212
156.055298	1152.420532
159.066635	1055.935547
160.074142	2394.806885
162.067184	325.919861
162.089386	120.56472
172.050217	214.603134
172.074234	558.24469
173.057358	146.675674
173.069489	101.919868
173.082077	11729.529297
174.065536	2218.478271
175.097443	192.404922
176.046219	115.072548
189.07637	451.714081
189.112518	122.553345
190.06366	167.440826
190.125366	165.916077
191.091202	833.054077
196.099533	89.07634
201.077087	3664.239746
203.090088	275.125183
210.102509	109.526787
213.115295	150.644852
217.157837	99.996208
218.113342	94.217636
219.089767	330.40155
220.096588	126.92366
220.118591	504.108612
222.101883	1019.307739
234.103119	546.462219
236.118851	212.924759
237.117325	126.50782
237.124817	140.450455
238.09697	241.264343
239.115158	104.515411
240.112411	271.366058
240.121552	122.377907
241.116043	153.381699
246.100647	220.999924
249.11499	467.872742
250.121887	388.449463
252.112991	109.664299
258.135803	2057.420898
259.118835	264.83548
263.129303	3229.036865
264.109558	43243.65625
265.127594	129.919861
266.1203	167.915604
279.12323	650.529663
279.160583	105.553345
281.139587	10955.120117
282.123993	606.907288
290.121521	86.988617
291.12146	192.405212
291.128265	259.461243
291.158295	228.423431
292.13205	121.041725
295.118256	154.698441
305.136841	496.477936
306.122375	176.663818
306.138733	121.080132
309.134735	2375.569092
321.169891	1374.512817
323.146515	146.053574
331.152496	107.950211
333.125397	200.231049
333.136749	216.444641
345.171906	93.133713
348.180267	2729.434082
349.165192	2047.47644
354.15564	7325.290527
354.178406	144.221436
366.192108	7161.405273
367.212067	95.205788
390.184021	204.413666
396.166931	13018.387695
413.194183	2152.880615
423.182098	463.847809
435.214722	252.572784
441.189331	176.033585
454.229401	104.034142
464.211853	117.984825
468.234833	251.316742
480.235291	1445.69519
481.215607	342.331329
498.245758	5387.993164
498.28717	113.106689
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228625
PEPMASS=520.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228625
SCANS=17142
58.065407	1133.85083
91.054085	2220.474121
91.071342	39.08609
110.042984	67.851112
111.053406	131.632355
130.049805	44.050694
133.060059	218.056274
146.072464	196.303009
149.068771	1093.727661
150.950104	29.263845
159.064133	123.299156
169.060974	19.363913
173.08223	344.630951
176.081635	86.198654
182.070038	50.861347
197.103745	65.292809
223.062714	119.825974
242.100998	79.130325
255.109375	247.34697
257.121704	155.203323
260.087463	34.099545
280.119049	24.12006
281.118042	16.273809
281.142273	205.973785
282.132507	1487.854126
286.091461	1110.071167
287.104614	61.025864
298.12674	1154.227173
298.137177	112.758652
303.123108	46.846893
313.109406	34.30949
316.136963	94.639076
366.196411	153.235367
388.173126	2456.724609
391.196442	119.439117
401.167938	94.220108
445.150299	11.574272
445.158508	83.405571
476.238739	1454.247803
477.233978	119.297043
520.226562	6758.257324
522.240417	75.720047
522.737366	54.220402
527.662537	34.561573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228626
PEPMASS=338.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228626
SCANS=17143
152.033005	80.863846
181.075775	118.635162
338.108826	150.474274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228628
PEPMASS=402.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DX-619 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F
INCHI=InChI=1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)
INCHIAUX=ZLICIITZJTYKAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228628
SCANS=17145
39.023266	150.342682
41.039913	108.921074
42.034325	895.956848
44.049706	560.833862
53.037891	257.376617
55.055058	266.451233
56.049397	4760.870605
57.057842	232.08197
58.064976	1003.348877
59.028961	1140.799805
65.038109	156.525116
66.046104	121.70623
67.054314	239.853668
68.049141	489.296204
69.070099	247.043228
70.064896	436.981079
77.038208	719.398315
79.053741	3050.440918
80.048676	601.235901
81.069435	2662.664062
81.077866	105.654594
82.065392	5028.90918
82.075302	220.118042
83.07341	426.27417
84.080925	7953.899414
91.055191	429.536652
93.056595	272.502136
93.070099	236.024155
94.065063	2372.563721
96.080322	3588.906738
98.09626	32213.765625
98.104607	81.616913
108.080772	3256.282227
110.095955	1532.157715
117.056801	297.618835
130.065598	80.329819
131.059753	104.450424
133.077057	76.523712
141.056091	211.116119
144.067093	344.906036
145.053299	497.707184
156.067902	278.836975
160.03656	78.972641
160.062439	532.487061
161.047562	391.37085
169.051743	75.36985
170.055893	89.467575
172.06311	304.301575
174.054886	118.192268
175.048767	117.536995
175.063736	602.094238
184.062622	1051.824219
185.048798	142.595139
186.080627	540.454285
187.052139	174.037918
188.057159	413.58847
196.063614	148.307266
200.034393	97.03624
201.030304	296.001282
201.042236	249.490997
201.067352	402.528656
210.055237	123.418922
211.050766	324.020386
212.057159	405.701447
212.066757	86.16172
212.093552	120.612144
213.02507	137.554565
214.072784	567.136108
215.043686	130.412537
216.053741	399.863434
217.072922	95.357254
219.093567	142.089294
227.044205	344.092438
227.0802	221.632828
227.087021	179.843826
229.060333	2240.505859
229.076599	141.850952
229.09317	107.246307
234.078918	249.632355
238.110153	196.068008
241.093719	177.5289
242.068146	4368.075684
242.076691	160.176392
244.063126	198.908173
244.101532	179.700943
245.071854	1073.305298
246.081131	89.329956
247.086868	674.853455
247.096512	124.709709
249.066925	116.035042
249.101517	147.814667
252.124481	217.029266
253.097748	173.64769
258.057495	129.323654
260.088715	181.903503
260.096313	680.350037
261.066589	239.48027
261.102783	1068.37439
266.089996	174.478104
267.109436	90.495178
267.118011	165.72818
268.085083	216.706711
269.111206	83.456177
270.119049	87.661331
271.051453	270.335083
273.067596	926.488098
277.138306	134.715652
278.074524	120.010567
278.104889	243.714447
281.128296	154.879272
283.126465	95.194099
284.099701	111.108925
284.141602	94.992439
285.105927	249.818253
286.073822	909.264526
287.083313	2705.932617
288.123871	316.362305
293.089417	88.264763
294.123871	253.851913
295.098297	78.48349
296.104614	1800.566895
301.127655	181.01123
304.086426	482.678192
310.121002	380.904053
313.160522	145.708267
314.107971	684.088074
327.114288	983.845337
327.128143	77.180527
341.113312	163.49379
341.154236	6462.978516
341.175293	198.289047
345.126343	152.92572
358.192169	323.06134
360.200653	75.221634
369.149261	564.648315
384.172455	48097.929688
387.157043	163.207626
402.182526	3628.825195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228629
PEPMASS=363.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLS000054999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)
INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228629
SCANS=17146
34.339394	35.911144
39.022778	99.439072
41.038605	488.010956
43.017948	315.87973
44.01273	101.457794
54.033333	309.466156
55.017715	1620.638306
56.049919	91.81662
57.033829	437.802094
69.033638	1790.976929
69.044258	66.455879
71.013206	1046.644043
77.03862	12595.264648
79.054176	2118.598633
82.028183	189.548477
84.04454	1620.689575
85.026741	185.01413
87.0438	151.146164
95.04863	290.131775
96.044212	127.668434
97.028214	8393.884766
104.980438	87.914894
104.992699	52.987148
105.033379	50475.535156
105.044991	669.484558
105.715363	22.536621
105.837311	21.046688
109.040504	2385.424805
110.02346	4912.724121
110.035065	201.746765
115.039146	629.28418
122.059441	88.755173
123.044243	1392.416992
127.050201	31441.271484
127.062965	373.964111
127.073433	52.755028
127.129234	30.695274
127.924713	46.437092
169.061554	318.937836
177.055313	94.141624
189.054459	67.886482
193.060852	102.090408
205.058701	115.566559
223.072189	130.09285
237.077332	300.287811
241.081055	156.965775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228631
PEPMASS=388.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005621282 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1
INCHI=InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)
INCHIAUX=SEPUIXHISUZJQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228631
SCANS=17148
51.023182	612.374268
71.01252	1113.38916
77.03849	23865.689453
95.048935	1352.138062
104.049667	1539.708374
105.033539	158139.15625
105.046036	4789.42041
105.769028	32.997723
105.884644	57.009109
105.909035	57.223995
106.062851	10.110858
115.037842	94.667427
216.076721	13754.277344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228632
PEPMASS=400.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4470069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2
INCHI=InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)
INCHIAUX=MBKYLPOPYYLTNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228632
SCANS=17149
20.942171	40.712734
65.03875	855.616455
68.012741	106.241035
77.038544	1186.322632
78.033623	802.571167
79.017189	49.813274
92.049088	4212.964355
92.058601	85.982231
93.032753	381.971527
103.020538	76.928383
105.033386	1339.002197
105.046272	46.120415
106.028534	5747.828613
106.038231	165.26236
106.045059	39.825356
110.061821	29.292961
118.028549	370.857666
120.044319	1742.730957
121.028305	105.929619
124.039642	284.004242
134.023026	29.685246
146.023438	812.577393
146.033875	81.245987
148.039108	14379.1875
148.054398	161.763336
148.848221	13.597711
149.161438	12.466737
152.049896	21.765099
166.050003	360.699768
166.064575	92.449837
175.943741	67.045212
176.016205	171.369278
176.022339	56.856976
176.034409	68853.890625
176.047318	48.023567
176.049347	1370.070923
176.056519	20.199734
176.2901	15.235176
176.428909	28.940626
176.824921	11.053426
176.94928	14.880137
176.965988	17.782814
177.002075	12.015793
177.010803	55.033821
177.027557	37.902714
177.174988	13.747297
177.344208	11.255789
177.631058	50.837311
384.174316	61.025681
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228633
PEPMASS=381.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O6/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)21-8-7-12(19)20-16(21)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H2,19,20,25)
INCHIAUX=OGLXUDVLGAPUAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228633
SCANS=17150
39.022285	96.377533
41.038792	213.647659
43.054108	532.591858
52.017391	51.193783
55.017368	202.64653
55.048943	55.964661
55.054943	32.566635
57.03326	101.920326
57.069397	243.256607
67.028358	275.850433
68.013054	196.283569
69.044456	3282.083252
69.051933	58.020653
70.042305	45.948685
71.024269	173.988602
85.028069	681.94989
85.039986	66.246735
85.101677	191.286484
89.059319	94.216209
94.039589	3301.23584
94.048424	74.474525
95.02372	9246.431641
95.035461	158.437469
95.084969	192.888458
95.84375	13.302443
96.00753	560.926636
96.020592	153.110275
103.074074	43.403656
104.581398	47.002064
110.023216	54.516323
111.081909	43.665489
111.589554	58.446877
111.854034	66.378227
111.917503	52.8633
111.995941	53.340717
112.002518	37.134846
112.012627	154.85553
112.027191	24.86422
112.03727	35.557842
112.050598	156327.953125
112.062927	4459.48584
112.131523	16.232121
112.142471	35.846279
112.169655	20.860209
112.178619	11.672773
112.349922	24.133274
112.357613	452.147369
112.364372	397.735748
112.406738	13.913738
112.512451	19.372305
112.52401	22.803511
112.530022	18.164682
112.601097	16.115055
112.651062	14.040247
112.678223	10.247114
112.684891	21.129278
112.791992	40.364948
112.810066	21.752789
112.817123	11.882552
112.835091	18.674707
112.852394	32.778053
112.873383	25.745939
112.917595	16.788877
112.977112	10.666088
113.008484	24.529869
113.031097	30.901257
113.047195	1415.259766
113.096573	183.636902
113.121681	11.207529
113.178612	20.299398
113.201546	16.147924
113.384544	28.76049
113.420036	23.012465
114.361649	11.693136
122.023956	196.748459
131.106415	14.534413
270.134674	38.48037
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228634
PEPMASS=434.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228634
SCANS=17151
65.04068	107.055855
72.044518	54.158241
91.053955	7061.316406
91.060524	267.072632
120.079872	55.068413
132.078308	63.490894
174.091629	456.020752
181.100723	40.978874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228635
PEPMASS=373.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228635
SCANS=17152
171.066406	280.809235
373.047028	310.095123
373.073242	29.989676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228636
PEPMASS=351.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228636
SCANS=17153
43.017609	41.787392
58.960526	123.074471
65.039223	173.574585
77.038162	203.424179
79.021233	210.722977
79.054337	512.76123
89.039185	82.829842
91.053917	1491.190552
102.034637	42.786015
102.044548	97.629089
105.067429	84.936836
106.06456	1175.22522
107.073982	443.051605
110.998871	243.881058
111.009933	16.523258
115.054146	1538.017212
116.049805	587.365173
116.055374	30.049976
117.069832	133.692535
120.998184	57.859711
130.039841	67.295166
132.080368	135.30275
134.05954	5164.50293
134.072128	64.005119
136.007584	318.138611
136.974838	189.478836
139.005753	98.484802
140.050079	52.811699
141.054443	83.939278
142.06517	4289.334961
142.073151	106.824142
144.961288	149.668625
146.059204	254.519882
146.9758	283.704437
149.084518	722.396973
160.075455	1085.876221
167.007843	37.14114
167.014084	463.802399
167.02037	84.028618
170.97493	166.173904
172.955841	3702.098389
172.96701	177.182068
172.974609	43.217083
173.987	4233.530273
174.003693	68.060966
174.95224	678.590027
175.983795	719.478516
198.971069	93.739799
214.914337	10.697914
218.096649	172.336227
219.107422	68.922989
228.056183	269.982239
238.038971	34.515404
252.057678	66.460838
253.063126	261.991302
264.03479	3227.233154
264.047821	38.050812
264.060486	23.043337
266.031311	683.201294
270.068848	223.133942
288.033966	7782.40918
288.079773	14.576755
290.048767	82.735123
290.055817	27.28278
306.044403	12129.05957
306.064026	147.97438
306.072723	18.620182
308.042053	2867.898438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228637
PEPMASS=621.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228637
SCANS=17154
181.097336	97.390091
249.120605	46.531799
397.154053	23.313063
468.191254	22.031834
538.231934	240.940826
594.253113	16.943874
621.270691	2372.746826
621.330933	41.475044
622.302917	48.174747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228638
PEPMASS=599.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228638
SCANS=17155
41.038395	209.591721
43.018105	271.947815
43.054211	416.595123
55.054073	632.017883
59.049194	313.398773
67.017914	82.200302
67.054741	90.651985
69.033264	166.402618
69.069893	404.491791
71.049118	704.441772
73.064232	317.195587
77.038116	129.77565
79.054039	138.66861
80.049759	115.141144
81.033501	218.524353
81.068512	148.74646
83.049454	590.618835
84.044197	489.97113
84.068268	78.863716
85.064842	64.133682
86.060547	160.164429
91.053802	151.746918
93.069633	1091.412354
94.063232	104.801407
94.070435	67.54319
95.048355	78.314934
95.085297	1012.242004
96.043617	396.192444
96.080612	572.376709
97.02845	247.403381
97.064919	677.330322
98.060181	263.714508
103.052979	151.92926
105.070221	60.485909
107.049538	67.545036
108.08091	528.752441
109.029419	57.62952
109.044647	18841.740234
109.054955	104.594498
109.058105	93.897331
109.064514	201.335205
110.023438	4022.0625
110.072678	385.131714
111.090134	66.021187
115.05555	141.115646
118.063095	189.932144
120.080826	1734.126465
121.064468	6888.995605
121.073586	113.539825
123.023499	803.161743
123.06057	591.648621
123.080101	881.145203
124.075592	1050.838989
125.039368	657.116577
125.059029	497.067291
125.068138	61.474003
126.093567	88.031776
127.049782	3823.730957
127.060387	114.021347
128.034302	369.921539
128.04686	93.076057
133.044373	145.142838
134.060196	169.909485
134.066666	58.159996
135.060211	5415.882324
135.091919	186.105896
136.075562	3321.049072
137.039932	66.159378
137.084366	98.911392
139.049393	156.617615
139.086716	228.966003
140.07016	301.760651
145.04512	81.796989
146.059418	405.383148
147.060425	1381.491699
147.07193	103.86219
149.038483	612.096191
149.075455	566.344177
151.076248	426.545593
152.07019	562.537292
152.109573	76.383705
153.064743	70.046379
153.101929	4879.755371
154.074448	86.208115
154.086273	2934.268799
154.097198	139.673126
159.060165	610.601257
161.076416	1584.009888
163.055222	3469.517578
163.086868	1577.144409
164.064056	132.135727
164.070541	8243.201172
164.084015	74.386177
173.05072	161.037491
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175.055603	75.019119
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175.098236	85.322357
177.071106	3181.185547
181.097198	12916.652344
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182.081985	779.122925
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186.082977	125.159706
191.046738	89.782501
191.120621	61.591705
199.113174	67.659721
201.107025	2277.855225
205.096878	662.696838
205.107834	59.60614
206.094131	84.117752
207.076385	106.434006
209.092377	89.792305
209.128738	3243.165283
209.139084	64.811859
209.146393	67.591957
210.112549	5000.414551
211.110428	125.499702
211.123978	105.586838
218.13327	209.508575
219.105835	56.938335
219.118317	10669.436523
223.108734	139.490311
227.139221	3595.472656
228.133118	60.987915
229.102936	210.300842
246.127975	412.917633
247.113724	895.925354
273.10968	90.613281
285.103363	456.399963
303.118073	217.699539
313.096985	351.69574
327.150177	1774.382324
331.109558	643.156738
345.146729	112.876122
345.161072	11906.960938
345.184326	74.971527
346.178833	75.201424
353.200287	61.594654
355.145569	1120.298706
373.156219	1648.935791
381.197205	244.011536
401.189758	169.409348
409.192596	644.096985
455.23587	93.100533
455.244476	74.786789
599.290833	78.979294
600.289978	89.264236
601.287903	63.845612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228639
PEPMASS=554.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amcenestrant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2
INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)
INCHIAUX=KISZAGQTIXIVAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228639
SCANS=17156
39.023067	412.97699
41.038643	640.123718
42.034035	691.701538
43.053284	213.021149
44.049637	9027.595703
44.054573	203.728638
55.017189	91.844254
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56.049107	415.139526
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59.029114	51.802788
61.044765	2543.630127
62.039818	82.852791
68.049202	1349.399902
70.064957	10645.829102
70.075951	145.787338
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84.080772	7894.345703
84.09481	63.215752
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103.080719	62.921642
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223.077454	76.331398
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296.061157	231.406601
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301.018829	188.809967
303.015137	236.908463
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305.012054	56.091934
329.053497	85.528183
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331.030579	98.873604
423.057037	56.440575
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425.055023	101.026108
433.061035	55.191406
526.137207	193.558716
527.140808	62.002064
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556.125671	77.020592
556.163757	35966.671875
556.193542	171.877106
556.957153	57.923206
557.50354	51.591911
559.155273	60.295593
559.405823	64.932053
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228640
PEPMASS=473.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clofazimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1
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INCHIAUX=WDQPAMHFFCXSNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228640
SCANS=17157
123.023598	57.109406
291.06781	40.325481
296.078491	41.919632
305.070221	105.570839
327.111145	346.209229
373.132416	45.298859
377.131104	101.424744
395.106323	105.996468
404.072479	115.136833
423.135956	84.350349
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429.068451	670.127747
430.081177	69.453568
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431.083008	3237.868164
440.075195	58.296265
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443.083893	24.94742
458.089935	45.060444
473.097961	70.863556
473.129486	18169.345703
473.148682	87.939476
473.167725	42.245872
474.716888	52.684864
475.144592	188.909744
477.06076	14.766142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228641
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228641
SCANS=17158
43.018158	763.758362
55.017452	1297.698853
55.054337	1648.31311
57.033455	590.356018
67.054176	2815.267822
69.03315	766.625061
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77.037659	560.312927
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83.049232	634.387878
83.085228	616.795105
87.008301	300.758789
91.053658	2423.040283
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93.069099	3271.149414
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104.049507	273.476837
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107.047943	390.963531
107.085655	3145.564697
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121.064308	607.558105
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121.100937	537.507751
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123.081055	341.100342
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125.09726	551.462402
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463.131989	5080.318848
487.170715	310.329498
505.179047	10743.363281
507.175934	564.279785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228642
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00016228642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228642
SCANS=17159
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228643
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228643
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554.245667	23.713711
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228644
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZLICIITZJTYKAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228644
SCANS=17161
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228645
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COLLISION_ENERGY=N/A
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INCHIAUX=XJXVIMPVSQZEGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016228645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228645
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228646
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228646
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228647
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228647
SCANS=17164
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163.053894	803.904968
163.087433	647.979858
164.07048	2303.256348
173.057999	59.015419
173.076599	40.786652
175.089554	188.543915
177.070099	1430.500854
177.080338	38.423309
177.104691	29.900053
181.09729	2914.878662
181.108002	28.945829
181.115616	60.239819
182.080414	223.529556
186.083664	42.553753
187.081512	83.671104
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210.11319	725.059143
218.131363	76.248756
219.119247	1324.93335
227.139343	374.112122
247.113495	84.377274
285.106323	118.048714
327.148926	195.649994
345.150818	144.289902
345.161896	1430.705688
346.172058	150.363464
355.148651	174.200836
373.155945	188.284744
409.189117	55.35923
437.222809	49.953701
599.285095	30.580023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228648
PEPMASS=554.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amcenestrant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2
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INCHIAUX=KISZAGQTIXIVAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228648
SCANS=17165
37.007549	166.954651
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41.03886	681.089661
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42.034019	465.183105
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55.054562	284.033234
56.048916	232.840897
61.044979	2109.509766
68.049515	1687.804199
68.059113	55.553497
70.021347	44.660686
70.030167	76.995888
70.055115	35.87254
70.065147	19950.916016
70.076309	135.48941
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80.049713	337.241425
82.063896	373.32666
84.080559	16284.639648
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84.09446	283.496429
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90.071205	22116.021484
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102.071342	285.634674
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111.056633	25.588266
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130.102554	57651.105469
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130.892929	48.91407
130.948151	11.167192
130.961426	16.112051
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131.005676	13.063546
131.046326	25.332785
131.065552	23.215294
131.146729	14.184602
131.207153	15.916879
131.719345	17.449739
135.043991	46.96505
158.969574	46.361504
158.975342	342.714325
160.973618	141.14296
233.09848	57.834538
277.082611	49.821751
297.063232	46.780685
301.018066	66.560295
516.147034	118.424889
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553.894836	25.401423
554.031738	12.512963
554.166626	15903.587891
554.188232	62.388309
554.197571	84.286728
555.192993	85.078743
555.488037	39.55743
556.104736	47.213673
556.16333	11004.549805
556.189758	73.690987
556.228455	30.298416
556.342957	31.856171
558.143677	47.275459
559.167847	22.445892
559.217407	28.390953
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228649
PEPMASS=347.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-sulfamoyladenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1
INCHI=InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)
INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228649
SCANS=17166
43.018494	26.285786
69.033028	154.25885
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87.042892	30.353466
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100.98925	16.161907
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119.000389	52.497971
119.03537	1091.591064
136.039413	33.407104
136.062042	17646.757812
136.07518	126.614319
137.046951	42.792171
137.058746	81.084259
153.973389	49.102959
179.005051	210.168121
197.013245	27.809454
347.078217	12.089099
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228650
PEPMASS=296.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC627046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228650
SCANS=17167
44.050014	159.091537
45.033806	81.143288
55.018089	443.737671
57.033836	361.920715
67.029236	270.466644
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71.060165	1756.914795
93.032059	555.058044
93.043739	311.091827
94.040131	1280.486206
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108.041946	217.1008
108.055962	293.762482
119.034897	708.75293
120.042931	4087.75
122.047302	94.673706
123.066353	724.999207
132.04483	94.871971
147.067245	86.253067
148.061829	229.551895
149.069382	2060.378174
162.078156	1965.87439
164.093216	52672.632812
164.107666	319.931305
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164.317688	11.539635
164.465942	26.728685
164.774094	18.905474
164.890121	34.207298
165.387909	41.603649
165.83844	30.966496
165.974915	16.47562
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228652
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglufanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
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INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228652
SCANS=17169
23.415857	22.257868
56.04977	1524.202637
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84.044304	7184.989746
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205.094772	579.287415
225.102249	317.185364
270.117737	167.23555
270.125549	398.208801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228653
PEPMASS=520.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
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INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228653
SCANS=17170
58.065308	1041.914673
91.054398	1702.383667
91.060616	181.706909
91.774948	24.740675
109.037766	93.323273
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130.05162	167.030182
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149.070419	550.03418
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223.061462	223.611008
255.108521	284.005341
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282.132385	1468.087036
286.091888	1675.375977
298.12677	1441.220215
331.120392	150.760208
348.176788	105.129662
366.181793	87.472466
366.194824	128.845459
388.174286	2886.463135
445.157562	350.622498
476.237488	1343.209961
520.227234	7591.878906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228654
PEPMASS=498.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228654
SCANS=17171
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468.232239	54.222797
480.23291	360.165741
481.217072	177.296387
498.246429	1524.617065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228656
PEPMASS=363.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLS000054999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)
INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228656
SCANS=17173
55.018425	657.930298
69.033653	630.787231
71.013245	216.05867
77.03833	4146.995117
77.045494	80.533951
77.585197	58.446495
79.054474	668.848938
82.030823	107.098473
84.043892	581.547424
95.049187	244.252045
97.028709	1809.398193
105.033714	14801.890625
105.044533	378.428223
109.039177	423.719879
110.023445	1187.261597
115.040977	154.564529
123.043663	153.875229
126.056259	183.284393
127.050385	7641.587891
127.065155	62.870956
127.799248	24.901529
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228657
PEPMASS=388.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005621282 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1
INCHI=InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)
INCHIAUX=SEPUIXHISUZJQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228657
SCANS=17174
51.023636	259.680664
55.053837	37.097023
59.049488	346.068848
69.033127	103.26709
71.013397	780.206055
76.991928	86.103027
77.038734	17443.822266
77.048439	226.186081
78.047981	63.209316
95.023674	375.878815
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104.050293	625.558777
104.931168	22.336344
104.975365	38.916687
104.991623	41.621155
105.007195	96.274651
105.014275	206.674515
105.022064	67.535889
105.033928	117685.765625
105.045624	3581.867188
105.051041	12.587131
105.117882	37.327667
105.33062	251.854202
105.337006	250.996979
105.461342	10.430821
105.653175	15.296163
105.662857	13.92808
105.678337	30.653744
105.743599	25.519676
105.762978	14.969323
105.775703	17.331442
105.807472	27.099119
105.832397	37.644245
105.858604	28.730209
105.900452	47.777817
105.94664	39.990784
105.981339	19.166672
105.990341	12.761007
106.011887	14.916095
106.119972	17.477449
106.128334	18.474148
106.17688	15.55479
106.195747	34.948772
106.265907	19.928595
106.75869	15.241615
113.034035	647.379639
198.065552	300.550079
216.076447	11533.547852
217.074783	15.699699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228659
PEPMASS=400.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4470069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2
INCHI=InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)
INCHIAUX=MBKYLPOPYYLTNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228659
SCANS=17176
49.222191	69.1269
51.023479	111.616501
65.038208	563.906921
77.038589	569.146423
78.033676	490.634308
92.049675	1456.736206
93.035057	240.990982
105.033897	873.113098
106.028862	2845.387939
120.044464	1102.331055
121.028526	122.978821
124.040695	159.658646
146.023529	179.653015
146.029358	39.824867
148.039444	6194.607422
148.052216	161.264816
166.049194	112.164909
176.005203	14.923326
176.033981	23110.291016
176.045715	394.893066
176.053207	78.495255
176.061386	39.027031
177.161804	17.778471
178.034164	66.798744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228660
PEPMASS=381.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O6/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)21-8-7-12(19)20-16(21)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H2,19,20,25)
INCHIAUX=OGLXUDVLGAPUAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228660
SCANS=17177
37.978943	109.0
38.005081	60.0
38.104877	63.0
41.038734	122.0
41.042759	131.0
42.034428	254.0
43.028294	85.0
43.055084	101.0
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55.017902	216.0
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57.07032	92.0
61.997841	23.0
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68.012444	97.0
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71.012268	124.0
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72.97654	11.0
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73.783775	106.0
82.55928	101.0
83.175499	56.0
84.510071	99.0
85.027946	823.0
85.102966	119.0
89.058601	83.0
90.060425	57.0
93.337524	116.0
94.039772	2797.0
94.049011	84.0
95.024216	7175.0
95.19944	85.0
95.679695	43.0
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95.970276	11.0
96.006638	274.0
97.246941	11.0
108.220924	28.0
110.508881	77.0
111.753967	85.0
111.87188	104.0
111.876862	130.0
111.88517	98.0
111.946648	39.0
111.963264	39.0
112.016449	125.0
112.050812	105264.0
112.056351	79.0
112.06337	1206.0
112.116211	40.0
112.274254	52.0
112.312531	25.0
112.357605	74.0
112.364944	63.0
112.535683	27.0
112.54068	37.0
112.582336	29.0
112.685371	31.0
112.720695	39.0
112.734039	46.0
112.789078	11.0
112.795746	14.0
112.819099	11.0
112.8508	11.0
112.874161	27.0
112.882507	28.0
112.897522	43.0
112.922554	15.0
112.952599	88.0
112.962616	25.0
112.967621	23.0
112.977638	25.0
112.984314	24.0
113.021049	34.0
113.047104	1305.978027
113.08284	24.0
113.095421	158.0
113.13295	11.0
113.151321	12.0
113.288361	43.0
113.342232	66.0
113.397049	21.0
113.405411	27.0
113.455589	11.0
113.577751	13.0
113.586121	29.0
113.932877	26.0
114.181122	11.0
114.374207	23.0
114.429642	39.0
114.443085	27.0
114.533836	13.0
114.972954	48.0
116.412262	38.0
117.470383	25.0
122.022957	72.0
184.070923	86.0
216.133453	78.0
270.13327	40.0
1171.100708	114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228662
PEPMASS=351.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228662
SCANS=17179
43.019451	102.363876
77.038292	155.308182
79.053841	223.440048
89.037697	87.141235
91.053886	507.048889
106.064468	400.641724
107.085106	55.877842
108.084671	87.147827
110.998894	207.340271
115.054337	941.549866
116.049637	148.89949
132.081772	82.221809
134.060089	2663.256836
135.000931	64.467094
139.005325	179.979202
140.050812	129.656311
142.065399	2005.849976
146.06073	93.021492
146.97821	74.360153
149.083939	276.537994
160.075378	410.430206
166.008484	49.922203
167.013824	176.574036
172.955032	1765.709106
172.968307	148.506989
173.987244	2275.486328
174.951706	315.996002
175.98526	480.289001
218.093597	44.360695
253.064972	213.07486
264.03421	1277.408813
265.031067	162.651855
288.033813	3777.161621
290.030304	627.640564
290.036896	69.538086
306.045013	5040.474609
306.060425	91.411156
307.558624	28.037949
308.040375	967.282959
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228663
PEPMASS=473.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clofazimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N=c1cc2-c(nc3ccccc3n2-c2ccc(Cl)cc2)cc1Nc1ccc(Cl)cc1
INCHI=InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3
INCHIAUX=WDQPAMHFFCXSNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228663
SCANS=17180
429.064972	915.622742
431.061859	205.157257
431.082916	2363.287354
433.079224	636.146606
473.129761	7029.043457
475.126617	3238.919678
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228664
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228664
SCANS=17181
43.017998	324.993347
55.018063	603.692017
55.054531	557.355713
67.054222	950.967529
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78.047157	446.917755
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83.049515	368.921265
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97.028282	142.531555
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104.047226	90.003853
105.070068	657.276062
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113.023682	350.810913
115.05397	168.49231
117.057587	85.48999
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118.06562	462.543121
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282.151154	158.56723
285.068665	377.467285
293.170807	93.187515
293.177582	250.375244
296.126343	331.460358
296.16684	166.930984
297.141449	226.822189
303.16095	62.09782
306.145111	81.225845
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311.047394	395.164337
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311.187683	364.429291
321.169678	256.163788
322.177551	502.842133
324.160339	1460.991821
337.02887	797.739746
338.177155	457.488495
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353.097565	127.507156
355.037445	161.180283
379.075439	885.516724
463.132538	1490.526367
505.17923	4054.057373
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228665
PEPMASS=527.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(CCCCCC4)oc3=O)C3CC3)c2)cc1
INCHI=InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228665
SCANS=17182
332.12796	81.051926
344.164886	221.23143
361.166168	783.306335
527.161682	4986.199707
527.220154	11.040098
529.151184	90.674057
529.178162	59.020687
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228666
PEPMASS=316.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228666
SCANS=17183
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226.076614	835.860535
228.092911	718.751282
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252.093262	64.178757
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282.107086	54.487896
282.140411	14691.470703
282.156067	81.015999
282.165344	61.292789
282.861267	12.565239
283.32959	22.856432
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228667
PEPMASS=402.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DX-619 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c2c(ccc1N1CCC(C3(N)CC3)C1)c(=O)c(C(=O)O)cn2C1CC1F
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INCHIAUX=ZLICIITZJTYKAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228667
SCANS=17184
42.033779	146.589142
53.039745	104.643639
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384.189911	71.904083
384.198029	55.161438
385.203796	41.603184
402.183105	1119.37207
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228668
PEPMASS=298.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FCE 20696 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOC(=O)C1Oc2ccccc2-c2ccccc21
INCHI=InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3
INCHIAUX=XJXVIMPVSQZEGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228668
SCANS=17185
33.311569	31.721258
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56.0499	256.382721
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181.46347	24.527588
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181.923492	14.976716
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182.437653	10.526004
182.823196	22.028206
183.404022	15.546242
209.059586	26.856867
298.144226	337.971954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228669
PEPMASS=554.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amcenestrant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2c(cc1)C(c1ccc(OC3CCN(CCCF)C3)cc1)=C(c1c(Cl)cc(Cl)cc1)CCC2
INCHI=InChI=1S/C31H30Cl2FNO3/c32-23-8-12-27(29(33)18-23)28-4-1-3-21-17-22(31(36)37)7-11-26(21)30(28)20-5-9-24(10-6-20)38-25-13-16-35(19-25)15-2-14-34/h5-12,17-18,25H,1-4,13-16,19H2,(H,36,37)
INCHIAUX=KISZAGQTIXIVAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228669
SCANS=17186
29.700861	37.086487
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554.123108	88.111984
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572.076355	10.579384
984.385254	26.789246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228670
PEPMASS=347.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-sulfamoyladenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228670
SCANS=17187
43.017944	79.514755
57.033485	25.982943
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136.0616	22637.591797
136.072647	281.482605
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137.05864	124.584663
137.176865	10.897325
137.183563	23.546413
179.005127	48.722221
347.074432	31.827862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228671
PEPMASS=296.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NSC627046 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3
INCHIAUX=WVGPGNPCZPYCLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228671
SCANS=17188
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881.367737	20.0
927.827087	20.0
1126.819824	12.0
1225.629883	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228672
PEPMASS=316.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglufanide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228672
SCANS=17189
77.039566	61.525158
159.092194	143.063629
237.978226	13.145668
382.422882	13.162024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228673
PEPMASS=334.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oglufanide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
INCHI=InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)
INCHIAUX=LLEUXCDZPQOJMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228673
SCANS=17190
38.953171	10.450371
39.023048	158.108093
41.038807	476.907806
56.049507	2079.778809
74.021957	107.397034
84.044243	7945.119141
85.02726	297.507965
91.053596	104.007416
97.03949	286.66217
97.075798	107.617805
102.054924	901.167419
105.070816	44.626637
108.043411	101.88591
111.056725	88.25927
115.054306	365.800079
117.068733	113.014832
118.064781	2560.729004
118.07431	205.642151
125.070709	652.663391
130.064651	2345.833984
132.080826	2681.120117
139.050003	292.927246
142.065521	887.131531
143.073166	190.703644
144.082306	720.012878
146.059875	3997.056152
157.061783	114.976334
158.082581	111.725891
159.091354	2047.364502
160.074387	80.060753
169.075989	90.397034
170.028793	24.839987
170.060333	1043.390747
187.085526	112.106674
188.07077	7109.807617
205.098343	390.260681
225.101746	497.280121
252.113678	114.595551
254.101303	61.213352
270.12326	935.268738
560.877075	10.549629
651.981934	10.549629
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228674
PEPMASS=592.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eluxadoline [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1
INCHI=InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228674
SCANS=17191
29.46805	10.493186
118.061577	69.804001
143.048553	171.288757
187.036621	226.414627
188.003952	15.425051
205.050598	10.493186
259.493713	10.493186
278.941803	10.506814
308.123291	10.506814
311.451569	10.506814
374.149261	78.615829
402.055267	10.493186
422.170197	684.880798
449.442108	10.493186
592.285278	71.972748
915.468262	14.931864
1260.804932	10.493186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228675
PEPMASS=570.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Eluxadoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)O)cc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1
INCHI=InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
INCHIAUX=QFNHIDANIVGXPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228675
SCANS=17192
54.227131	36.131645
58.465492	26.578234
77.045105	20.191294
91.054176	603.076111
91.064003	24.806566
93.070938	25.682566
102.57708	16.469101
105.033607	95.360825
109.036346	27.204992
117.059799	83.726151
118.064873	3926.235352
118.072884	54.198101
118.081306	30.247044
119.065422	67.63356
119.085579	367.710815
120.352654	17.724155
124.857826	12.037707
129.06871	31.121969
130.062256	32.942089
131.086288	283.371124
132.045593	37.867081
133.028488	808.857788
144.079239	50.169575
145.075745	524.651855
145.090729	53.420815
146.836533	16.963331
147.080292	6769.517578
147.093414	148.671402
147.108932	40.483204
147.164062	22.386324
148.112106	109.815277
149.060074	159.237595
152.041962	42.667305
157.05925	47.423794
157.065155	68.91301
157.073868	19.233057
159.076096	27.902395
162.090576	43.014301
164.070038	560.468079
165.054749	4412.609375
165.063538	55.506119
165.082443	26.20595
170.824997	21.309984
170.955002	40.037594
171.064529	63.816692
171.078659	78.189682
171.091843	34390.09375
171.106201	290.649658
171.124039	14.4746
171.283722	12.955204
171.302048	14.39875
171.378998	40.681591
171.480438	11.954247
171.768997	25.654234
171.939758	16.95488
172.08075	33.499165
172.115295	28.502872
172.185776	21.237305
172.208862	17.117342
172.255722	21.003633
172.281097	13.358954
172.302048	12.039767
172.331406	15.886034
172.366455	24.226698
172.414612	11.973425
172.456238	21.152567
172.477097	24.565214
172.964447	20.250732
173.090866	90.01162
183.090134	97.870575
191.081726	35.70166
191.11792	369.862427
219.044189	15.849911
219.077087	456.651733
236.101852	326.956299
237.085022	50.727173
237.093277	52.468517
238.093231	22.073036
243.12532	37.033913
309.126862	54.984638
317.125977	133.025391
317.136078	43.184544
318.135803	45.028896
335.131622	82.585739
335.140106	633.712463
337.155212	151.214584
338.13974	63.689812
352.15744	77.479477
352.167572	107.77256
364.163177	397.75827
364.183014	32.819382
365.151306	427.708557
366.133453	752.773193
367.154053	63.935356
382.176666	1757.679077
383.160156	2498.400391
383.190002	29.266459
384.143646	93.383194
385.155151	22.710278
400.190674	83.443672
401.170135	189.030334
401.188354	43.904339
407.158508	34.583286
407.172302	72.044571
407.190125	43.406765
407.20343	49.801651
408.191193	18.721048
536.218018	23.433937
553.239563	31.224352
553.246582	34.101837
570.265991	49.098343
571.275146	17.741295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228676
PEPMASS=498.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228676
SCANS=17193
35.998531	75.284798
42.034718	79.39286
58.065208	5161.584473
58.070763	42.362827
62.723415	51.66169
65.038223	323.471863
69.032967	58.295433
77.038628	110.177383
78.034142	184.207306
80.051064	85.421753
89.07296	46.034966
91.038849	39.564819
91.054184	23468.689453
91.065376	120.278923
91.072258	25.716137
92.036346	24.866816
92.229385	10.067818
92.295959	25.605474
92.322212	27.754381
104.050255	240.81575
107.059807	185.618896
116.049652	56.149925
124.040955	47.551083
129.106583	32.030464
132.055618	9952.450195
132.061844	110.806854
132.066788	114.559952
132.828781	19.997911
132.967468	10.829101
132.991379	12.106327
133.050949	80.484955
133.075302	62.46452
145.063599	203.886353
146.07164	1022.477295
147.067017	59.040955
148.111664	978.089233
150.066162	301.194519
156.055344	250.383499
158.068527	69.084244
159.067505	161.935852
159.080276	45.295918
160.074966	444.64563
161.082352	40.324181
162.065811	114.310226
163.073181	79.158676
173.082016	3130.208008
173.102661	74.523781
174.066162	324.327301
174.080521	52.213085
176.046097	152.895889
179.252975	14.341908
189.079666	63.771919
190.062714	49.136425
190.090134	40.703949
191.069016	46.867252
191.092392	261.228943
198.117981	68.41346
201.077103	920.627625
202.073578	76.083336
203.092712	101.717682
220.119553	292.430603
222.101807	254.472519
223.114975	40.75621
234.10289	84.550491
238.098343	40.553066
240.110275	52.650112
241.117584	62.105442
246.107285	27.694857
249.114166	130.133209
258.13443	410.380157
261.112213	40.128777
263.129181	825.278015
264.109253	9968.202148
279.124573	258.958893
281.139526	3286.831299
281.156067	67.56208
282.123657	49.14056
282.14679	238.146805
291.124969	70.000084
309.13504	657.789185
321.170715	489.438538
333.132172	81.02813
338.199554	21.98147
348.182709	498.416351
349.164764	324.677582
349.178131	82.380913
351.172272	50.899334
354.154968	1599.82666
366.192596	1962.136475
384.20636	32.91188
395.854126	16.773853
396.167969	2962.020752
396.189972	71.622795
406.170044	32.39925
413.196533	505.26709
423.17453	60.925922
453.230469	66.996246
463.21286	37.480659
480.238434	226.91983
481.221405	136.567078
498.245575	1378.543335
499.270325	57.973759
1159.444946	21.100599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228677
PEPMASS=520.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228677
SCANS=17194
58.064655	477.350403
65.039444	70.136589
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111.053604	143.734726
149.067917	279.076874
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155.048721	41.767513
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160.074814	269.512726
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280.117065	169.324783
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282.133026	761.925415
286.091614	1165.743042
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297.120331	50.205585
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331.116516	78.380287
366.192535	179.585876
388.173645	1473.624146
390.204041	28.055073
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476.211365	34.688061
476.23999	784.580688
520.228088	4445.503418
522.294861	17.59202
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228678
PEPMASS=536.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EX-1314 free base [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(CC(N)=O)C(=O)OCc1cccc2nnc(C(COCc3ccccc3)NC(=O)C(C)(C)N)n12
INCHI=InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)
INCHIAUX=HXOYZOFSGAXBOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228678
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228678
SCANS=17195
38.96373	568.529846
38.968212	66.781708
40.96172	41.644257
331.625153	10.068018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228679
PEPMASS=338.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
INCHI=InChI=1S/C17H18FN3S/c18-14-4-5-16(21-10-2-1-3-11-21)15(12-14)20-17(22)13-6-8-19-9-7-13/h4-9,12H,1-3,10-11H2,(H,20,22)
INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228679
SCANS=17196
84.962502	27.554371
101.9506	168.361008
152.029007	76.688004
152.034592	57.624821
181.075195	35.223301
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228680
PEPMASS=385.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLS000054999 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)
INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228680
SCANS=17197
21.096245	10.55468
185.428619	10.44532
253.887421	11.0
271.113831	129.727066
289.885895	10.55468
301.073273	10.44532
329.626068	10.55468
393.883942	10.44532
420.760315	10.55468
1066.861816	10.55468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228681
PEPMASS=363.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MLS000054999 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)
INCHIAUX=MBXHULDEJNNQLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228681
SCANS=17198
41.038181	138.005295
55.018181	628.225098
55.025555	10.494313
69.033066	435.226654
71.014206	219.113724
77.038597	3982.054688
79.053398	296.191772
82.02919	131.522354
84.04454	594.398804
95.049843	212.521561
97.028458	2097.70752
105.033371	12077.905273
105.044159	207.658035
109.040138	613.699829
110.023453	822.714905
126.054031	130.142548
127.049934	7509.131348
127.057831	106.960587
127.689117	15.056863
134.978073	77.653526
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228682
PEPMASS=410.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005621282 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1
INCHI=InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)
INCHIAUX=SEPUIXHISUZJQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228682
SCANS=17199
59.04961	61.509804
95.450798	10.777553
238.058945	1464.984863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228683
PEPMASS=388.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005621282 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(CO)OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C2O1
INCHI=InChI=1S/C19H21N3O6/c1-19(2)27-14-12(10-23)26-17(15(14)28-19)22-9-8-13(21-18(22)25)20-16(24)11-6-4-3-5-7-11/h3-9,12,14-15,17,23H,10H2,1-2H3,(H,20,21,24,25)
INCHIAUX=SEPUIXHISUZJQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228683
SCANS=17200
25.901781	28.543552
32.476063	26.171001
37.19651	29.429422
39.935806	12.100513
41.040157	30.327049
45.875343	12.104339
50.015541	67.152504
51.022892	396.107727
53.039986	53.122952
55.053711	58.450844
59.048908	364.181061
59.055645	35.037239
60.053799	56.973118
69.033257	162.487534
69.663116	36.69268
70.028381	90.217087
71.013321	527.814453
77.026527	50.036888
77.038551	14926.514648
77.048203	115.274261
77.53627	15.331991
78.287277	14.455929
85.02845	46.062077
90.881317	23.683954
95.024269	207.815674
95.048981	441.540894
96.052521	48.631985
97.25914	32.977039
101.060951	43.301651
101.235718	29.570984
103.97995	10.736854
104.049507	654.519104
104.057159	69.495605
104.86335	40.034435
104.873566	43.127743
104.924957	37.194221
104.930954	34.377064
104.959846	98.417198
104.992111	45.511765
105.00795	157.989182
105.020035	99.335121
105.033638	95413.171875
105.045906	1499.819702
105.114578	17.494404
105.130074	41.624252
105.144257	23.877941
105.241692	24.784536
105.323883	14.896559
105.330353	213.093674
105.336784	176.499863
105.37616	22.586683
105.545609	14.310148
105.578842	18.346817
105.639107	14.199681
105.708473	20.856354
105.745392	18.628803
105.77269	29.000933
105.788605	12.480793
105.803833	31.015007
105.818291	21.777452
105.857338	14.126793
105.863373	25.376732
105.900139	13.986506
105.909584	22.998394
105.934044	14.604188
105.947853	12.423489
105.9589	11.985553
105.986526	28.609371
105.995483	16.694611
106.013802	12.30305
106.055801	10.123921
106.091782	15.041658
106.130684	26.001675
106.184883	25.211477
106.227623	10.355784
106.267311	17.535288
106.422791	12.802493
106.439758	14.504385
106.51519	16.079491
106.555023	19.559105
106.67746	13.678638
106.73101	19.778524
106.742989	12.424063
106.966225	21.744463
108.458069	12.325622
109.779305	12.232883
113.034836	482.799194
170.635696	24.650713
198.065994	674.318665
198.074066	37.834816
216.076691	9725.109375
216.090424	17.558605
216.652039	17.304764
217.070786	90.564583
217.238205	19.311813
217.558929	12.774556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228684
PEPMASS=400.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4470069 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)CC1COc2c(ccc(F)c2)N1C(=O)c1cc2c(cc1)OCC(=O)N2
INCHI=InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)
INCHIAUX=MBKYLPOPYYLTNW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228684
SCANS=17201
56.05106	80.842743
63.022945	92.834221
65.038269	522.44519
77.0383	624.754089
78.034424	804.836609
78.041039	42.70097
92.049355	2461.302002
93.033493	472.108093
105.033188	957.957153
106.028648	3911.508789
120.043579	874.955139
124.036598	86.36705
146.023148	588.2005
148.039337	8253.40625
148.052689	75.556763
152.048538	50.182129
164.050385	75.775185
166.048645	380.188843
175.92807	27.988077
175.940582	34.829952
175.996826	28.824354
176.034134	34646.125
176.046112	344.927032
176.052475	59.835777
176.167633	29.229902
176.816635	38.508175
176.893036	45.505604
177.10376	16.150986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228685
PEPMASS=381.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C17H24N4O6/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)21-8-7-12(19)20-16(21)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H2,19,20,25)
INCHIAUX=OGLXUDVLGAPUAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228685
SCANS=17202
23.110668	136.0
40.018837	106.0
41.484612	21.0
42.033291	191.0
42.808056	138.0
43.054005	448.0
55.016258	71.0
57.445812	137.0
66.034851	93.0
67.029587	243.0
68.012871	268.0
68.027924	112.0
69.044525	1865.0
69.069511	53.0
69.841782	12.0
71.023102	343.0
71.92038	132.0
73.108017	111.0
75.043709	87.0
85.027679	111.0
85.100845	240.0
86.035744	93.0
91.45636	115.0
94.039932	2249.534668
95.023399	4843.697754
95.038971	134.0
95.085945	71.0
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96.007858	428.0
104.44725	96.0
108.477364	56.0
111.810181	133.0
111.949722	38.0
112.014542	91.0
112.024582	143.0
112.050514	83468.0
112.062401	928.0
112.175842	11.0
112.180832	23.0
112.315613	11.0
112.335587	12.0
112.358643	43.0
112.363892	51.0
112.423836	28.0
112.44548	45.0
112.452148	39.0
112.497116	21.0
112.520439	34.0
112.530441	43.0
112.668762	15.0
112.682106	25.0
112.712112	59.0
112.74572	66.0
112.757141	29.0
112.76548	38.0
112.795502	37.0
112.810516	26.0
112.937332	46.0
112.955688	21.0
112.969048	48.0
113.027481	39.0
113.047447	1275.0
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113.269722	11.0
113.274742	36.0
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114.095299	27.0
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114.47644	31.0
114.545349	43.0
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115.228828	28.0
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118.579201	25.0
122.024254	199.0
122.02964	117.0
163.081894	40.0
1150.147461	183.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228686
PEPMASS=456.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228686
SCANS=17203
211.094894	11.937383
253.145981	11.602596
279.906586	24.317072
371.13559	25.424643
456.190186	44.060329
456.19223	37.706169
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228687
PEPMASS=434.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Alicapistat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1Cc1ccccc1
INCHI=InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)
INCHIAUX=MMLDHJRGTZHNHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228687
SCANS=17204
58.064709	10.685655
65.038666	20.761782
91.054001	1613.911987
140.067398	17.969868
174.091675	92.718132
174.102859	14.058055
210.129593	13.956202
996.78363	10.344039
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228688
PEPMASS=373.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228688
SCANS=17205
60.041954	17.75602
80.94854	85.146698
80.959137	21.255913
112.049042	17.378656
171.064667	95.481194
224.975113	22.872564
373.048218	222.715424
375.047485	44.828781
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228689
PEPMASS=351.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loviride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(NC(C(N)=O)c2c(Cl)cccc2Cl)cc(C)cc1
INCHI=InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)
INCHIAUX=CJPLEFFCVDQQFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228689
SCANS=17206
43.01717	97.696251
58.959332	17.401144
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199.006805	10.159218
216.082611	36.643673
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248.522125	57.331013
252.057266	26.529228
253.062119	92.179031
264.033875	1506.930298
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266.03186	389.382812
270.066895	177.455582
287.940186	23.193939
288.034424	3978.401367
288.058197	53.61338
290.031006	1074.671265
291.973389	20.05414
306.04483	4889.157227
306.056305	54.355907
306.693237	42.60828
308.042114	1582.594116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228690
PEPMASS=599.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rupintrivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
INCHI=InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
INCHIAUX=CAYJBRBGZBCZKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228690
SCANS=17207
109.444633	11.477446
121.064468	1298.217773
154.087082	436.695923
163.055267	417.774994
209.128647	170.392578
345.158752	615.069336
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228691
PEPMASS=473.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=clofazimine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WDQPAMHFFCXSNU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228691
SCANS=17208
295.084839	78.098152
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429.067413	283.790009
430.087616	90.735542
431.082275	1615.03418
473.130188	6189.153809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228692
PEPMASS=505.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228692
SCANS=17209
55.017601	708.084473
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379.075775	1149.358398
463.134277	1609.385742
503.348297	194.030975
505.179993	2218.421143
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228693
PEPMASS=527.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pnu-103017 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VCYQENLVFRTJIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228693
SCANS=17210
21.982136	10.407475
361.167114	895.954041
483.17218	261.587036
527.161377	7414.350586
527.229126	76.108459
1136.266235	10.407475
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228694
PEPMASS=316.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FIT-039 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1cc(NC(=S)c2ccncc2)c(N2CCCCC2)cc1
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INCHIAUX=VRKZHYSJZOUICG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228694
SCANS=17211
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282.140167	13350.619141
284.172211	10.581471
316.12558	80.743164
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228695
PEPMASS=629.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MBWRLLRCTIYXDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228695
SCANS=17212
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382.036072	46.59528
382.208008	49.604679
382.23465	3708.520996
383.264984	20.833666
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228696
PEPMASS=306.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sertraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228696
SCANS=17213
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275.0383	2023.223999
277.036102	609.024902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228697
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016228697
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489.151886	18.04311
604.214661	11.249279
604.223999	91.903236
622.376831	22.090813
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228698
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228698
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406.08017	217.587204
421.183746	78.924324
422.216919	11889.381836
423.200104	7781.190918
485.121338	138.109024
502.152191	237.47377
502.173309	670.459412
596.386475	726.31012
598.242554	1218.759399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228699
PEPMASS=311.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NC1CC(CO)C(O)C1O
INCHI=InChI=1S/C15H22N2O5/c16-11(5-8-1-3-10(19)4-2-8)15(22)17-12-6-9(7-18)13(20)14(12)21/h1-4,9,11-14,18-21H,5-7,16H2,(H,17,22)
INCHIAUX=WSDVIAJWPWLNGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228699
SCANS=17216
20.180771	98.0
35.999928	110.0
41.038754	125.0
42.035789	80.0
43.018009	119.0
44.654701	97.0
45.034386	100.0
55.36636	100.0
55.916992	22.0
56.048607	87.0
57.033543	144.0
60.044693	108.0
63.083393	140.0
63.093372	24.0
64.282845	53.0
65.03862	120.0
67.053772	2025.699463
67.744583	27.0
67.851913	40.0
68.050003	131.0
69.03389	524.0
69.068253	120.0
69.452538	47.0
70.062515	71.0
71.817902	99.0
72.275162	31.0
77.039062	384.0
80.048439	105.0
80.291725	12.0
81.069801	188.0
82.064842	832.335754
83.04837	761.0
83.076668	99.0
84.080093	675.0
90.058891	149.0
90.920952	98.0
91.037804	100.0
91.054169	15465.0
91.06102	260.0
91.068687	113.0
91.100754	62.0
91.109749	41.0
91.26873	104.0
91.692352	15.0
91.877426	53.0
91.90152	29.0
92.083794	25.0
92.171227	34.0
92.692169	27.0
92.937294	50.0
93.070587	121.0
94.041313	55.0
94.064728	1487.0
94.071777	115.0
94.076347	85.0
95.049599	1746.0
95.127342	24.0
96.044052	121.0
100.071983	74.0
103.055527	114.0
107.049667	984.0
107.902405	88.0
108.080986	236.0
108.44146	151.0
109.065201	527.959778
111.062523	88.0
112.076401	1749.0
113.0597	344.0
113.736664	22.0
114.244751	27.0
115.104195	28.0
117.056938	91.0
118.065224	683.0
118.774353	11.0
119.048462	5580.601562
119.056946	32.0
120.041496	182.0
120.049545	30.0
120.213081	22.0
120.535309	41.0
120.607742	11.0
121.065262	129.0
122.060158	159.0
130.08548	1976.0
130.101746	21.0
136.07576	12961.992188
136.23465	31.0
136.544632	29.0
136.798019	12.0
137.00383	43.0
137.088409	133.0
137.213486	69.0
137.646164	32.0
137.749374	78.0
137.869217	12.0
139.005707	87.0
142.087219	101.0
148.095749	3454.625
149.027664	28.0
149.094772	122.0
158.081909	132.0
181.09552	12.0
188.090088	72.0
197.095718	128.0
230.114151	145.0
266.141693	88.0
1202.847778	159.0
1210.414795	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228701
PEPMASS=566.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Scriptene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)
INCHIAUX=XURFYCWNUGWGDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228701
SCANS=17218
67.054588	520.272644
81.033394	15000.587891
81.045288	145.393097
83.049568	1013.208252
95.049011	1115.563721
107.086105	176.135117
117.069321	1969.251343
119.048485	1111.864624
127.050072	801.371399
137.045715	2117.564697
145.064713	5231.981934
193.027084	1651.750488
207.078705	254.937317
243.041687	2258.211182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228702
PEPMASS=588.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Scriptene [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)
INCHIAUX=XURFYCWNUGWGDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228702
SCANS=17219
83.048988	151.467499
96.042877	154.32515
102.95829	70.274498
159.02803	151.996353
203.008484	858.175415
244.071487	36.011768
245.019928	67.580559
283.032104	69.887474
298.043823	187.364349
452.093964	889.830261
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228703
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228703
SCANS=17220
36.186394	13.640817
43.030094	120.019958
43.037582	77.735458
44.05006	337.559174
46.065266	2979.201904
58.065346	4229.416016
65.039291	460.819366
86.059868	5299.961426
87.057358	105.381798
89.036987	319.148407
92.049271	4498.503906
104.025414	283.847076
104.070618	26135.671875
104.080879	244.756744
105.067177	141.212616
107.046577	22.462845
110.060707	123.378113
117.03241	387.781769
117.043793	481.356171
118.052208	2317.425293
119.986679	25.848965
120.044441	56909.628906
120.057457	731.32782
120.504272	17.901684
120.841171	31.157745
121.040192	127.91851
121.462563	17.846457
135.038376	93.609535
135.078506	5836.797363
145.039459	10897.844727
145.051559	126.223534
162.042374	38.856087
162.066254	31103.789062
162.913177	47.258526
182.096268	32.936829
254.080048	296.80368
296.076355	49.848293
296.102997	22791.732422
296.79837	33.866161
297.272797	31.632336
354.109711	305.099304
399.166138	1195.539185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228705
PEPMASS=513.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2292767 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(C)(=O)=O)cc(-c2cc(-c3ncc(CN4CC(C)OC(C)C4)o3)c3cn[nH]c3c2)cn1
INCHI=InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)
INCHIAUX=NLUPPCTVKHDVIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228705
SCANS=17222
207.067093	102.509964
208.072784	264.303436
219.067154	73.452507
220.074142	269.986786
233.081619	313.751465
234.055206	330.126007
234.090988	234.933502
237.077347	611.542358
245.076782	68.465164
247.088654	71.897362
260.093903	229.998779
261.103485	158.828415
264.100128	94.510841
274.084625	92.52504
276.089905	76.367897
288.086182	195.35289
289.080811	16.369759
289.095612	9753.25293
289.119812	50.522247
289.131531	31.042923
290.085266	200.756775
291.088348	419.351746
302.085083	141.53418
318.099945	240.939224
319.106293	10217.598633
320.10434	125.365898
370.099243	56.239704
398.092133	57597.980469
398.116638	516.34729
398.257263	51.980831
399.053436	18.807922
399.065979	76.898918
399.289185	54.14753
399.400879	18.147787
399.531677	14.872958
399.577545	13.562247
399.610626	50.223606
399.737701	23.813034
399.865814	12.892726
400.015656	36.401394
400.120819	51.114834
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228707
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228707
SCANS=17224
67.040833	61.85553
77.038818	439.583984
79.053223	152.017136
80.048882	324.192749
104.050209	60.780533
115.053253	507.881378
117.055565	87.416634
127.055733	149.32576
129.04567	270.795532
129.071289	130.854584
140.049698	1075.631836
141.07103	189.797058
151.052826	237.636459
152.062866	578.28772
153.069794	2961.662842
154.063919	66.92485
163.054947	481.333832
164.062958	45.063614
165.069778	567.260498
167.074295	495.95816
168.069092	325.97345
171.069427	248.101837
177.070633	45.723133
178.065521	515.368286
178.077621	4034.26416
180.080673	8411.716797
180.091461	52.44986
181.077438	175.929352
185.048401	427.779114
187.043442	306.194336
190.065369	5152.148926
191.138809	21.526648
192.068527	1814.485352
192.081406	156.985825
195.095352	73.456596
203.057938	349.711395
205.076157	874.083008
206.084366	2607.570801
206.097046	53.79715
207.09169	15357.344727
207.113159	45.866215
207.126099	27.945684
208.112488	133.309723
208.95697	24.845875
235.087601	17.260078
235.098358	3164.294922
374.106567	82.908676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228709
PEPMASS=465.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(=O)OC1C(CO)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(CC)CC
INCHI=InChI=1S/C22H32N4O7/c1-5-13(6-2)19(28)31-17-15(11-27)33-22(12-23,26-10-9-16(24)25-21(26)30)18(17)32-20(29)14(7-3)8-4/h9-10,13-15,17-18,27H,5-8,11H2,1-4H3,(H2,24,25,30)
INCHIAUX=VMEUCGKZNXKUNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228709
SCANS=17226
39.023029	198.095139
41.03883	939.273499
43.054523	2980.591064
43.059177	194.111328
55.054768	99.642746
57.033447	184.980469
69.044479	473.073517
71.085381	10143.696289
71.095566	98.890884
94.040039	712.564575
95.023773	1116.796509
99.079872	606.030945
110.023842	4037.962646
112.050507	30303.822266
112.062141	167.616592
112.612183	16.362682
112.906296	13.200289
113.047531	282.577698
113.324692	15.166433
117.090515	661.253235
122.023659	71.126549
140.033997	318.831665
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228710
PEPMASS=355.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alprostadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)
INCHIAUX=GMVPRGQOIOIIMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228710
SCANS=17227
69.069557	204.0
81.069038	55.0
83.046608	94.0
94.071777	78.0
119.429115	11.0
136.042221	67.0
151.694992	11.0
221.154312	113.0
247.091476	76.0
355.241425	58.0
357.245361	90.0
424.997803	11.0
618.605408	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228711
PEPMASS=629.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=H3B-6527 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1c(Nc2cc(N(C)C(=O)Nc3c(Cl)c(OC)cc(OC)c3Cl)ncn2)ccc(N2CCN(CC)CC2)c1
INCHI=InChI=1S/C29H34Cl2N8O4/c1-6-25(40)35-20-14-18(39-12-10-38(7-2)11-13-39)8-9-19(20)34-23-16-24(33-17-32-23)37(3)29(41)36-28-26(30)21(42-4)15-22(43-5)27(28)31/h6,8-9,14-17H,1,7,10-13H2,2-5H3,(H,35,40)(H,36,41)(H,32,33,34)
INCHIAUX=MBWRLLRCTIYXDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228711
SCANS=17228
70.064682	49.482986
81.045334	84.874207
84.08062	123.066849
97.073097	15.716699
244.151031	12.980583
265.119507	36.115475
268.164612	28.392073
291.134033	68.182236
293.151154	94.160454
308.185974	26.162371
327.218414	80.225311
328.224121	158.528717
338.190887	15.528457
339.265259	12.603724
364.22464	2789.330322
364.250732	44.931694
382.235748	3071.639404
383.258179	50.633106
384.231812	43.311932
408.198883	23.172482
423.121948	21.010109
630.22052	30.641394
631.197693	19.426323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228712
PEPMASS=306.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=sertraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC1CCC(c2cc(Cl)c(Cl)cc2)c2ccccc21
INCHI=InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
INCHIAUX=VGKDLMBJGBXTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228712
SCANS=17229
50.103016	27.604523
65.037323	75.357613
72.983765	75.345268
89.037926	383.852753
91.054146	2413.224121
98.999962	693.847534
115.05397	423.542145
122.99955	3354.275146
123.012611	67.32019
124.996964	172.215042
125.016678	167.557281
127.053383	374.324554
128.061844	2566.201904
129.069748	8291.875
130.624222	27.347622
132.9608	450.418518
145.063934	73.910515
155.057999	149.388489
158.793564	37.94101
158.976074	42590.09375
158.990753	349.675964
158.997025	54.351215
159.348831	12.209726
159.589645	39.901054
159.691238	27.170105
159.708984	13.870056
159.751984	24.229595
159.789276	21.164995
159.849487	22.605745
159.879517	20.919329
160.827316	18.012405
160.973221	4924.027344
160.986145	98.738426
160.997559	39.006405
162.022568	705.908508
182.977249	54.210033
190.078445	74.061691
196.992218	339.587402
204.095886	93.100487
205.098694	124.691803
239.058609	74.409081
240.068344	875.079346
275.038483	1436.477051
277.034821	126.991974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228713
PEPMASS=622.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1C(=O)NC(CC1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C
INCHI=InChI=1S/C29H34F3N5O5S/c1-13(2)20(36-27(42)29(30,31)32)26(41)37-12-15-19(28(15,3)4)21(37)24(40)34-17(11-14-9-10-33-23(14)39)22(38)25-35-16-7-5-6-8-18(16)43-25/h5-8,13-15,17,19-21H,9-12H2,1-4H3,(H,33,39)(H,34,40)(H,36,42)
INCHIAUX=DVGBCHDWXHKMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228713
SCANS=17230
55.056313	89.325554
68.018158	13.343009
68.0494	1642.500366
82.065041	68.478111
93.070084	107.97921
107.079941	15.662187
109.065071	196.696365
110.096298	5080.778809
111.325508	27.050642
121.066917	66.233917
127.086426	65.652344
136.023804	62.373077
138.09288	111.75956
168.062195	658.588928
217.136063	28.276922
228.036438	21.780972
272.085449	371.961853
273.070679	137.266922
290.095337	265.874908
300.07785	93.778946
305.148468	440.271149
327.093719	59.251972
337.10611	30.934864
381.149597	70.800255
392.143127	86.858002
603.279236	19.357681
604.22052	83.727295
621.424988	36.137539
622.232666	96.301956
623.406494	92.418869
624.324646	22.084534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228714
PEPMASS=598.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Elexacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nn(C)cc1S(=O)(=O)NC(=O)c1c(N2CC(C)CC2(C)C)nc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)cc1
INCHI=InChI=1S/C26H34F3N7O4S/c1-16-12-25(5,6)35(13-16)22-18(23(37)33-41(38,39)19-14-34(7)31-17(19)2)8-9-20(30-22)36-11-10-21(32-36)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15H2,1-7H3,(H,33,37)
INCHIAUX=MVRHVFSOIWFBTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228714
SCANS=17231
26.322237	10.528179
41.039223	113.296234
49.269547	18.450863
55.054012	8560.0625
55.062252	121.047012
55.652988	12.112716
65.039886	106.128578
67.054565	978.681946
69.069649	3231.487793
77.018539	35.006516
93.069702	516.895203
95.085503	6206.195801
97.075584	985.126404
97.100983	11627.470703
97.110779	162.030304
97.790604	32.542622
121.037643	50.676296
132.068802	53.838856
133.039093	102.098274
149.070801	85.9646
158.069702	96.584534
159.021744	2237.451416
161.01709	121.85981
176.050735	139.484848
177.075775	263.273865
184.084793	105.943642
188.099731	50.576607
189.076767	259.339569
201.076187	117.262245
202.072662	1731.169067
203.057999	155.775986
205.071945	5257.960449
214.070007	778.566101
220.050842	79.9646
227.093628	96.507225
243.088516	244.545456
281.140503	96.204475
282.126129	98.239876
299.149597	494.777374
313.127258	130.880768
326.12262	1216.763184
326.833252	33.851883
327.105164	1589.037354
329.121521	3765.86499
329.144501	92.507225
329.152893	74.041916
338.122101	1163.273193
339.107147	361.967438
341.119812	349.72937
353.120758	183.874252
355.122284	203.146698
365.156952	92.816483
367.138519	240.434998
374.953308	39.724724
395.2052	1121.256226
405.188293	439.180298
406.064819	94.492775
422.216797	14249.59668
422.248383	87.154633
422.823242	48.273861
423.20108	9674.541016
424.966949	36.570095
425.115906	34.979042
441.143311	10.528179
442.833893	10.471821
502.149078	108.998581
502.174255	765.512024
514.149902	58.739166
596.386841	829.046997
597.690918	10.528179
599.241882	583.834106
789.078857	10.528179
1259.021118	10.471821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228715
PEPMASS=311.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC(Cc1ccc(O)cc1)C(=O)NC1CC(CO)C(O)C1O
INCHI=InChI=1S/C15H22N2O5/c16-11(5-8-1-3-10(19)4-2-8)15(22)17-12-6-9(7-18)13(20)14(12)21/h1-4,9,11-14,18-21H,5-7,16H2,(H,17,22)
INCHIAUX=WSDVIAJWPWLNGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228715
SCANS=17232
20.550026	20.0
24.558224	99.0
26.868055	11.0
28.236469	11.0
29.284235	11.0
33.437817	84.0
41.03875	98.0
42.034771	73.0
42.355118	12.0
42.58849	20.0
43.018005	110.0
44.01469	88.0
45.032276	174.0
46.268517	11.0
51.022366	100.0
53.056004	11.0
55.017487	100.0
55.054771	104.0
56.049786	58.0
57.055305	308.0
63.031017	20.0
65.039154	341.0
67.041893	107.0
67.054214	2176.740723
69.033028	101.0
69.036942	92.0
69.069839	452.0
70.065552	286.0
71.049332	108.0
77.038589	539.0
81.018158	110.0
82.065102	872.0
83.048058	141.0
84.08062	1123.0
84.161011	145.0
85.079887	158.0
86.024147	144.0
90.420021	111.0
91.054176	13793.232422
91.066437	137.0
91.454941	25.0
91.880493	46.0
92.479141	43.0
93.070633	82.0
93.73851	79.0
94.041351	103.0
94.065308	1597.27063
94.077911	23.0
94.628647	26.0
94.76162	27.0
95.050072	2194.685791
95.180992	30.0
95.708824	14.0
96.133377	12.0
100.075127	113.0
107.04937	1146.040527
107.83712	42.0
108.080269	75.0
108.957222	24.0
109.065475	324.0
111.372208	20.0
112.075645	2906.0
112.082748	154.0
113.059906	466.0
113.463745	61.0
115.115929	56.0
117.05687	48.0
118.065697	690.0
119.002052	138.0
119.048904	5121.0
119.860252	26.0
119.882607	31.0
120.040871	53.0
121.06498	404.0
125.531342	147.0
127.554291	20.0
130.086578	1456.2146
130.092072	139.785385
130.539154	36.0
130.691742	43.0
136.056808	51.0
136.075516	9879.529297
136.087585	348.0
136.09346	37.0
136.100784	17.0
136.128265	26.0
136.548233	12.0
137.320145	30.0
138.31395	24.0
142.085297	117.0
145.734772	11.0
147.045959	111.0
148.097305	3339.795898
148.734406	11.0
156.062897	86.0
158.082062	264.0
172.661453	11.0
176.905579	11.0
185.933701	11.0
187.014648	20.0
190.033707	11.0
192.579681	11.0
212.107025	110.0
223.926102	20.0
229.73555	20.0
248.126907	89.0
336.136597	20.0
364.804321	20.0
602.430847	20.0
668.593079	20.0
686.844788	20.0
960.468689	12.0
961.383972	12.0
991.457703	12.0
1123.953735	12.0
1210.807129	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228716
PEPMASS=347.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=25030-31-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(N)(=O)=O)C(O)C3O)c2ncn1
INCHI=InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)
INCHIAUX=GNZLUJQJDPRUTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228716
SCANS=17233
94.040474	167.652344
97.028793	83.615524
119.035034	195.00444
136.061676	4140.12207
136.073471	132.088852
137.058533	93.917007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228717
PEPMASS=588.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Scriptene [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)
INCHIAUX=XURFYCWNUGWGDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228717
SCANS=17234
81.032051	50.49184
96.045433	93.731651
120.967583	54.554302
136.035904	57.687538
149.031372	51.982319
159.028625	51.540203
162.05542	55.305904
184.997726	90.649818
203.006958	821.046265
216.000519	35.693584
244.074005	44.308716
245.018188	47.283096
298.038666	51.837139
298.046722	119.957741
452.094818	608.643982
665.882996	18.644957
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228718
PEPMASS=566.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Scriptene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OCC3CCC(n4cnc5c4[nH]cnc5=O)O3)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C20H24N9O9P/c1-10-5-28(20(32)25-18(10)30)15-4-12(26-27-21)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)29-9-24-16-17(29)22-8-23-19(16)31/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H,22,23,31)(H,25,30,32)
INCHIAUX=XURFYCWNUGWGDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228718
SCANS=17235
21.447428	32.819912
28.524611	21.435438
39.024384	69.114967
53.03989	178.512619
67.054504	207.781082
79.053909	76.579849
80.931946	21.51103
81.033585	14007.241211
81.040779	24.175877
81.702408	26.846163
81.790276	14.832486
83.048813	499.089966
91.053848	134.182465
95.049385	675.811157
96.04438	1080.165039
96.05719	39.963394
105.071022	79.369026
107.048866	215.952957
115.054703	483.936584
117.069771	2006.179565
119.048691	573.839844
121.065529	194.232452
127.051903	662.05365
132.719437	38.102833
133.068054	66.15638
135.080887	403.922363
137.046356	1607.078125
138.997833	20.471991
145.06488	4103.125488
163.074646	491.657806
164.070404	132.362061
181.026489	174.099609
193.026215	896.245728
207.076736	340.903809
243.040985	1743.192505
243.05072	49.863132
250.094589	606.310059
261.053314	65.84063
345.019226	51.323719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228719
PEPMASS=421.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228719
SCANS=17236
260.091187	69.965797
404.118927	78.784821
421.14917	639.802185
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228720
PEPMASS=437.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228720
SCANS=17237
38.963432	1478.806519
38.966465	101.542961
40.961353	65.59346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228721
PEPMASS=399.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Camostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
INCHI=InChI=1S/C20H22N4O5/c1-24(2)17(25)12-28-18(26)11-13-3-9-16(10-4-13)29-19(27)14-5-7-15(8-6-14)23-20(21)22/h3-10H,11-12H2,1-2H3,(H4,21,22,23)
INCHIAUX=XASIMHXSUQUHLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228721
SCANS=17238
33.865669	26.972483
43.018005	196.228912
43.029968	285.266693
44.049854	800.325989
46.065346	3087.162842
55.717766	61.09935
58.065407	3030.084717
63.022728	223.807999
65.039169	426.470947
86.035606	58.567558
86.060066	5960.0625
86.071838	30.259966
88.080841	75.406677
89.038673	541.682434
91.056648	73.785202
92.049232	3018.604248
92.063545	70.058525
104.026695	360.707733
104.070488	24886.496094
104.083885	70.463272
105.675606	14.122832
106.040253	87.199463
117.045044	258.104889
118.052277	2175.314941
118.059883	49.261482
120.018913	148.823578
120.044258	54202.488281
120.05761	542.495544
120.36969	53.331718
120.533058	41.840755
121.041252	99.908653
121.083099	16.821768
121.31913	29.450527
121.698509	47.721027
123.360542	25.113949
135.078445	5751.875488
145.039413	9659.105469
145.052277	248.665695
145.119461	34.40662
146.033997	57.423836
162.066452	33748.503906
162.078369	68.430573
162.083908	75.504562
163.753036	37.504173
180.076385	71.302673
279.075958	220.709259
296.103333	21905.150391
296.12439	68.944519
354.108368	76.666237
399.165894	1225.093628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228722
PEPMASS=513.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2292767 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(C)(=O)=O)cc(-c2cc(-c3ncc(CN4CC(C)OC(C)C4)o3)c3cn[nH]c3c2)cn1
INCHI=InChI=1S/C24H28N6O5S/c1-14-11-30(12-15(2)34-14)13-18-9-26-23(35-18)19-5-16(6-21-20(19)10-27-28-21)17-7-22(29-36(4,31)32)24(33-3)25-8-17/h5-10,14-15,29H,11-13H2,1-4H3,(H,27,28)
INCHIAUX=NLUPPCTVKHDVIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228722
SCANS=17239
54.034184	96.946213
83.036324	144.456909
115.939735	46.703732
178.05513	48.681095
207.06575	126.697777
207.080185	32.306023
208.074661	397.747223
208.088058	37.972095
219.062363	73.638603
221.080093	48.793972
233.085892	65.382103
234.05249	227.617905
234.089447	928.561768
235.060715	290.201935
237.069687	149.236862
237.077545	662.317932
244.075562	169.288544
246.082626	108.882111
247.087463	73.508995
260.095001	188.968048
262.083008	83.9263
262.108704	91.512482
264.089783	25.970915
264.098053	59.627441
288.086853	151.897766
289.074677	53.038101
289.0961	9220.68457
289.113647	39.889832
291.087616	273.382111
301.071381	32.944729
302.077026	42.315086
303.08255	101.33831
318.098236	296.077606
319.106506	9156.359375
370.095642	220.426636
371.102661	73.321327
397.877747	38.202435
397.915344	25.585518
397.99295	42.265499
398.005188	69.062141
398.092133	54557.207031
398.115753	569.764771
398.214172	11.519088
398.318604	34.644424
399.057831	63.86713
399.271606	20.908335
399.616028	13.218985
399.661163	10.073807
400.065948	26.306606
400.198792	22.817411
400.337677	37.351559
400.484131	29.131092
400.65387	24.858742
400.696808	15.476849
400.856354	40.961235
401.110229	15.211246
401.252686	13.380008
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228724
PEPMASS=437.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Losartan carboxylic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
INCHIAUX=ZEUXAIYYDDCIRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228724
SCANS=17241
38.962841	41.08215
54.03466	70.485695
58.630539	32.018284
67.041435	193.712341
77.039223	380.243774
80.049095	297.729034
92.935272	15.490045
104.048492	109.459587
105.043671	98.676582
115.055122	301.987518
117.05687	173.251022
128.046265	37.466969
129.022293	102.816353
129.044373	118.892227
140.049698	461.936707
141.071381	66.622215
151.05423	179.805954
152.061996	375.795563
153.06955	2492.038086
163.05452	447.108032
165.071884	219.986984
167.073456	210.408386
168.067551	139.330566
177.05658	100.801056
178.066132	202.236786
178.077637	2662.204834
178.092957	75.978653
179.071747	555.840393
180.080856	5315.187012
180.095261	162.492355
185.04718	722.804749
190.065186	3833.487305
190.979965	29.777824
191.065491	308.713043
192.067276	1214.513306
193.164261	23.775253
203.058823	135.994247
205.075867	671.186035
206.083771	2446.924316
207.091553	12140.273438
207.100906	98.642975
207.108902	100.260262
211.99704	17.234245
235.098099	2516.854492
320.069733	29.637104
374.102936	121.863358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228725
PEPMASS=317.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-90-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228725
SCANS=17242
21.936829	11.0
23.017944	11.0
28.931732	11.0
32.82579	11.0
37.96928	11.0
40.335472	11.0
56.01099	20.0
65.062157	20.0
68.881737	11.0
82.945038	50.0
84.745567	11.0
90.442421	11.0
94.868668	20.0
105.833893	11.0
110.730034	20.0
113.229645	11.0
118.469803	11.0
120.033989	11.0
214.264923	11.0
232.122269	20.0
243.279648	11.0
278.061188	72.0
314.095978	11.0
317.075836	44.0
350.535522	11.0
386.129883	20.0
391.406738	20.0
416.954559	11.0
417.172668	11.0
417.596191	11.0
422.721405	11.0
436.64212	11.0
450.921722	11.0
453.647308	11.0
462.805389	11.0
466.651672	11.0
514.874939	11.0
516.201538	11.0
535.12738	11.0
539.773376	11.0
548.345703	11.0
581.066895	11.0
593.321655	20.0
617.621338	11.0
634.186951	11.0
650.987854	11.0
653.731689	11.0
685.561096	11.0
707.94751	11.0
724.71106	20.0
731.780701	11.0
740.371094	11.0
751.730591	11.0
759.103516	11.0
760.488892	11.0
788.990662	11.0
836.9375	11.0
852.659119	11.0
854.439453	11.0
887.121643	11.0
901.833435	11.0
937.804688	11.0
960.799683	20.0
980.391296	11.0
983.048706	20.0
1023.019165	11.0
1038.145142	11.0
1053.749146	11.0
1060.980713	11.0
1148.944092	11.0
1157.178589	11.0
1168.081909	11.0
1208.512939	11.0
1209.88916	11.0
1236.077271	11.0
1241.317505	11.0
1296.839844	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228726
PEPMASS=465.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC)C(=O)OC1C(CO)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(CC)CC
INCHI=InChI=1S/C22H32N4O7/c1-5-13(6-2)19(28)31-17-15(11-27)33-22(12-23,26-10-9-16(24)25-21(26)30)18(17)32-20(29)14(7-3)8-4/h9-10,13-15,17-18,27H,5-8,11H2,1-4H3,(H2,24,25,30)
INCHIAUX=VMEUCGKZNXKUNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228726
SCANS=17243
21.560677	20.358137
33.615902	69.860016
34.078754	70.587059
39.023548	342.628662
41.038864	1116.889038
43.018005	80.485809
43.054501	4037.111328
55.05447	124.456284
57.034145	271.567505
66.037498	33.362999
68.024666	125.582794
69.044838	257.057312
71.08535	12758.800781
71.094498	64.101501
71.098457	69.055565
94.028778	147.277695
94.04026	394.050354
95.023643	1261.703491
99.080009	663.358276
99.08773	13.383327
110.023491	4676.258301
110.03096	112.52951
111.981339	54.791512
112.050514	34338.65625
112.062263	134.47699
112.167564	25.5285
112.357849	17.584538
112.948318	18.955889
113.04673	617.112671
113.062584	13.396906
117.090744	552.150635
122.023895	133.443359
140.033722	353.351318
208.099564	56.339054
209.098404	44.155155
238.105148	18.063505
354.19165	174.652023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228727
PEPMASS=355.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=alprostadil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)
INCHIAUX=GMVPRGQOIOIIMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228727
SCANS=17244
123.11898	45.224861
145.969971	13.008965
355.28009	497.159912
356.238922	93.604446
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228728
PEPMASS=281.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228728
SCANS=17245
41.038589	229.25119
42.03418	1403.20105
44.049915	3022.417969
51.02269	164.932907
53.038536	234.89537
55.05415	2851.924805
56.049255	1099.459961
57.057392	1519.070068
57.069672	389.942108
67.054123	7484.385254
69.069702	2240.352783
69.279869	10.003308
70.064819	3105.854492
72.080933	41709.46875
72.091476	364.439514
72.548203	18.058071
73.07798	128.857742
77.0382	3950.386963
79.054001	22070.570312
79.064613	198.234818
79.790916	43.84964
81.069687	7569.716309
81.078476	60.728077
86.059982	406.116547
91.054298	4789.381348
93.069748	29980.208984
93.081024	218.48114
93.169792	14.221665
93.683228	19.404129
93.917778	10.384947
95.049492	194.440445
102.054588	840.507141
102.091019	730.504517
105.04509	95.855392
105.069557	998.12085
107.085449	19403.261719
107.095001	143.795364
107.952957	42.885532
107.967468	23.320929
120.094788	133.457108
130.086243	1735.378052
133.101791	964.411011
135.086929	11.04781
135.116714	104158.3125
135.131348	798.610474
135.148453	13.197185
135.212311	12.753665
135.275558	43.909698
135.460922	57.44817
135.728424	36.257221
135.738113	23.240847
135.952972	12.370539
135.974457	13.09677
135.983429	23.321241
136.141037	12.651762
136.427002	16.672285
145.097473	2781.432861
236.164276	2636.147217
281.151703	59.417362
281.188568	87.980812
281.22226	46697.15625
281.243469	320.083038
282.039886	15.909008
283.068726	18.058071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228729
PEPMASS=376.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228729
SCANS=17246
43.018505	30.866739
83.02932	34.014313
101.038101	271.168579
103.053802	66.716499
107.029984	223.254257
109.04464	138.484055
110.040115	146.062897
120.036789	84.827774
121.044937	2174.066162
122.041435	103.295029
123.060646	64.790955
128.048798	954.238831
133.044418	4921.880859
133.058838	67.385727
134.03978	4876.912598
138.034561	262.536621
140.049316	2266.990234
146.042892	62.41291
147.049469	60.727871
148.018524	397.166321
148.055542	3260.555908
148.155457	13.437804
149.03894	272.801666
149.120239	14.552094
151.054031	91.90419
158.039551	4283.740234
158.049911	167.517776
158.055008	74.395248
160.055801	3926.80249
161.041	141.031082
162.032684	89.552162
170.054123	231.623428
171.055511	36.860901
171.060654	358.496155
176.04895	444.239471
178.064041	19.440668
183.06012	78.049217
186.033615	12.38334
197.070679	44.791256
197.077057	49.142971
199.053314	75.083809
235.079285	135.216171
236.084518	114.837402
315.084412	88.713982
316.093475	77.033546
327.080322	23.665417
329.095459	167.901764
329.104797	60.454185
330.107819	387.722687
332.123993	1198.693237
348.107697	129.481308
348.120605	447.500885
348.130829	128.762604
356.103821	127.500076
358.099609	141.747589
376.068512	57.91613
376.099091	47.321239
376.114746	59005.160156
376.137756	1085.563599
376.688232	42.247478
377.466125	16.110786
377.636444	13.791023
377.881073	18.375027
378.077423	14.619182
378.34726	14.549911
378.785339	20.534254
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228730
PEPMASS=500.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Halofantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CCC(O)c1c2ccc(C(F)(F)F)cc2c2cc(Cl)cc(Cl)c2c1
INCHI=InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
INCHIAUX=FOHHNHSLJDZUGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228730
SCANS=17247
21.88212	116.0
26.719753	12.0
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34.927692	90.0
36.028748	149.0
40.827316	112.0
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44.054379	258.0
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56.210506	11.0
57.069912	1819.963623
57.363274	23.0
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58.064877	19063.0
58.072041	92.0
58.131897	11.0
58.287678	51.0
58.371643	11.0
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64.292404	85.0
74.096535	109.0
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80.815536	103.0
86.096382	1089.489868
93.888405	86.0
99.439133	112.0
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100.091629	95.0
100.111984	46427.0
100.123032	525.10437
100.40152	20.0
100.407822	31.0
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100.64875	47.0
100.689728	50.0
100.785881	12.0
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100.915482	33.0
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101.242081	24.0
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118.231659	86.0
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123.079208	122.0
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125.6856	72.0
130.806015	11.0
133.100891	70.0
138.091721	104.0
141.691742	92.0
141.73848	70.0
141.914291	130.0
142.129547	112.0
142.158997	30333.0
142.171173	327.0
142.204453	67.0
142.25502	32.0
142.566162	68.0
142.684326	21.0
142.757507	12.0
142.787537	41.0
142.86261	16.0
142.937714	15.0
142.967758	13.0
143.003433	50.0
143.183807	79.0
143.238312	12.0
143.264618	31.0
143.416931	30.0
143.482773	13.0
143.947845	47.0
143.996841	27.0
147.153854	61.0
151.149216	80.0
153.031906	38.0
246.002808	131.0
251.165771	68.0
318.034363	114.0
318.051147	81.0
320.062653	97.0
326.989441	93.0
328.001312	46.0
357.0271	97.0
428.109955	82.0
447.105743	68.0
482.163513	692.539429
483.175659	189.0
484.151489	113.123039
500.146881	70.0
500.172607	1515.77124
502.189301	1416.709839
502.467804	37.0
503.45755	25.0
786.990051	89.0
1257.984497	90.0
1299.278198	155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228731
PEPMASS=346.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19)
INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228731
SCANS=17248
38.631191	22.101414
39.022552	330.254944
40.018253	126.238701
41.038387	348.80661
42.033943	792.456543
43.017845	593.314453
43.028549	144.893417
45.033356	222.169434
54.033546	54.566521
55.017731	4226.696777
55.029018	3582.398193
55.035545	66.898666
56.012978	941.274536
57.033421	1279.515015
57.045174	174.409805
58.028183	71.873741
59.048897	89.01564
61.028088	179.942368
66.020981	63.649982
67.028435	249.39473
68.012993	364.564697
68.036858	1715.327393
68.042992	74.193336
69.008209	1251.831665
69.020836	176.583817
69.033348	1933.275024
69.044357	738.067566
69.048798	82.347214
69.054321	38.701466
70.028664	161.246902
70.043121	58.753639
71.01268	797.663879
71.020927	72.649826
73.027916	428.4935
82.011971	31.210798
82.039886	31978.71875
82.050201	276.200562
83.024078	1745.222778
83.036636	445.585236
83.054985	131.075195
85.027725	231.876724
85.038536	253.495041
86.02375	74.012817
87.043373	302.200745
95.023346	659.194763
95.534393	45.111675
96.026451	49.472755
97.028236	4271.251465
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99.043282	21.88616
101.034485	267.795563
110.034676	12485.334961
110.042786	175.319489
110.047607	74.165169
110.983116	79.461388
111.018478	600.65979
111.033607	227.082916
111.042343	20458.853516
111.055916	146.743256
111.784721	26.734255
111.989006	25.535078
112.013779	45.825905
112.027145	1342.263062
112.041985	698.937988
112.055557	52.095612
112.373276	21.892551
115.038597	3189.790283
122.036461	136.612976
123.041512	48.563061
124.049904	86.441162
127.901802	40.472267
127.917709	82.432495
127.958557	23.632879
127.999214	54.429188
128.006363	38.152748
128.026352	45.345982
128.03302	27.39468
128.04541	166233.4375
128.059265	2941.607422
128.374313	360.717224
128.381409	344.289001
128.44162	21.432093
128.556244	43.987511
128.606644	24.349482
128.659683	28.497005
128.706955	27.279884
128.749069	31.510561
128.761292	24.35659
128.785202	31.127676
128.858765	25.69746
128.892181	23.831821
128.95282	31.52512
128.963501	26.794725
129.003403	25.96372
129.034424	204.787827
129.119202	53.390949
129.126541	30.432076
129.15329	25.510971
129.209778	31.241659
129.388199	23.513046
129.446365	22.285902
130.054779	35.837566
136.050644	51.291576
159.028763	253.45549
177.039337	88.579498
188.0448	48.400455
242.075089	133.141022
1195.971191	37.056297
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228732
PEPMASS=406.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taletrectinib (free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1
INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)
INCHIAUX=HEVHTYMYEMEBPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228732
SCANS=17249
54.034275	630.765625
58.065052	185.293945
77.038506	382.416718
80.036552	367.715057
81.044739	1809.622437
92.036583	81.04422
94.039871	292.591705
96.054131	366.966614
103.053757	837.195496
104.04895	73.150459
106.065727	471.898895
107.048653	785.732605
116.048882	272.02124
120.044418	431.731384
121.057259	79.119743
122.040398	87.977562
122.059517	469.449829
123.060905	1618.101562
131.047867	109.045265
132.039368	18.373659
132.044556	347.642273
134.059494	1278.41272
134.073883	18.218493
138.071518	168.222275
146.060379	70.897842
147.055008	234.930969
149.070496	242.349731
157.071884	51.914974
157.078217	13.849138
173.068649	87.259552
185.070709	238.636429
198.07933	85.141304
198.086197	54.437645
199.072754	719.53186
199.079956	48.783928
199.097015	151.056824
210.065781	287.865387
210.092438	89.921417
211.096786	179.950806
212.076355	14.575564
212.083633	780.519836
225.078659	175.266602
226.075989	50.227703
226.085266	1371.866333
227.031052	24.636324
227.092209	8878.208008
239.093689	142.686157
284.139954	12.141437
284.150726	1471.800537
284.161133	58.226669
348.138763	588.990967
349.068176	45.182377
349.145599	31016.966797
349.165894	304.056824
349.173828	13.745919
350.331451	25.156071
351.566223	28.332067
406.203339	22039.162109
406.229889	91.24527
407.672424	10.129476
408.214172	10.853361
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228733
PEPMASS=372.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baricitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c4cc[nH]c4ncn3)cn2)C1
INCHI=InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
INCHIAUX=XUZMWHLSFXCVMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228733
SCANS=17250
39.022156	151.896271
39.025593	65.856522
41.038464	336.989685
42.033726	309.046509
54.033367	1355.621338
66.033287	6988.733398
67.028755	2288.7771
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78.034081	351.682037
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92.037224	309.147949
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104.049835	541.409546
105.045425	1373.222168
107.060173	175.875885
116.047348	90.175072
117.044136	232.322021
118.039536	2837.45874
122.026619	573.704712
122.07122	87.634254
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132.055283	3500.38623
132.065155	125.619431
133.051453	40.584499
134.07016	805.251648
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144.055206	770.56488
145.048706	107.421776
157.064117	1195.551514
158.059723	471.069977
159.053497	159.073715
159.065933	12273.125
159.082108	145.665527
159.900894	20.739706
160.041946	915.868591
169.049072	487.460876
171.066437	69.678009
182.058807	173.269012
183.067017	750.162476
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185.081223	372.737518
186.017929	41.59116
186.077286	25929.519531
186.094772	37.87804
187.052856	1240.050903
187.690292	26.416563
196.062134	234.247925
197.082367	638.452332
198.076538	721.087463
210.077164	2548.051758
212.091843	399.485535
224.09256	311.66272
234.076385	214.124115
237.088318	474.932037
238.087036	52.065784
239.10405	1050.381348
249.088623	215.997681
250.095871	311.980865
251.103821	59794.429688
251.123474	587.460876
251.564087	62.46027
251.574158	65.908104
252.014465	111.802002
252.092575	139.892258
252.347794	37.123444
252.400879	58.572666
252.452682	22.135321
252.698898	22.320782
252.762924	15.193874
262.094818	71.871254
264.109528	128.040939
267.098053	246.114273
278.107056	113.332214
278.117035	227.194534
279.122467	255.440033
280.130035	1124.506714
331.096741	65.453156
372.088776	40.462914
372.123352	42470.746094
372.148102	279.36618
373.041656	44.494484
373.992218	22.168354
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228734
PEPMASS=384.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24)
INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228734
SCANS=17251
91.053734	154.761383
106.980202	91.502602
135.029907	69.675873
174.038071	21.406757
174.042099	18.599684
251.128433	25.657095
264.088684	23.228739
324.108856	40.312817
384.127838	39.258919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228735
PEPMASS=362.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24)
INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228735
SCANS=17252
43.018143	542.591675
53.038231	108.330269
55.029743	109.829071
63.02177	82.877197
65.038322	3297.225098
77.038643	87.661667
79.05423	396.325928
81.069649	1809.97168
82.04068	162.109482
90.975716	88.273674
91.032394	114.042145
91.039078	61.719784
91.044495	93.434044
91.053864	65361.570312
91.065392	790.932922
91.3311	136.841995
91.337105	108.152344
91.50325	31.998257
91.510872	21.792986
91.520317	32.981823
91.560257	15.028234
91.644577	23.576736
91.674141	12.821518
91.693176	14.551229
91.763359	24.236694
91.774857	26.092199
91.836121	18.270847
91.900314	25.38106
92.026299	42.914536
93.174515	21.407587
94.041481	89.367485
107.036072	50.762188
109.051559	653.450867
109.064659	2563.423096
109.841537	30.139597
110.03437	3004.188477
128.044662	105.09552
134.045837	245.821503
135.030151	8278.382812
135.042923	95.990173
135.051422	62.294445
151.074478	68.771057
152.046173	95.484573
152.056458	18490.833984
152.068497	94.831734
152.290619	13.234133
152.859909	37.290699
153.034805	29.141365
153.042236	215.02887
153.053955	249.819489
153.15303	17.282255
242.102951	236.530182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228736
PEPMASS=352.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21)
INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228736
SCANS=17253
20.851282	11.0
39.800198	11.0
57.651505	11.0
62.913342	11.0
79.021675	255.0
86.073074	154.0
105.031731	111.0
112.038872	116.0
114.067848	128.0
134.032059	106.0
178.043091	127.0
180.376892	11.0
195.018951	132.0
214.008865	59.0
240.830078	11.0
265.139557	92.0
307.157745	11.0
318.098755	27.0
332.121582	148.0
353.138245	107.0
353.158905	76.0
461.985962	11.0
493.837463	11.0
855.10614	11.0
907.659058	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228737
PEPMASS=330.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21)
INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228737
SCANS=17254
25.715427	47.716148
30.912931	23.574066
39.024868	56.446884
41.038555	265.084381
42.033722	199.48085
43.017822	230.783569
43.054482	924.982788
52.01783	104.251709
55.018044	81.720291
55.05423	1487.177124
61.045307	62.275436
65.039154	87.54174
67.028618	193.699646
68.012611	105.454491
69.033363	182.48262
69.044556	2279.340088
69.050484	48.055878
71.024376	132.461136
71.04937	295.088715
83.048851	851.804443
85.041313	65.573616
85.044975	275.988647
87.02346	24.187134
89.059944	1017.701172
94.039528	2888.668213
95.023796	6410.216797
95.031013	101.516792
111.044258	54.260696
112.005844	40.408775
112.026489	20.103283
112.035301	56.400337
112.0504	49248.363281
112.062668	339.981903
112.06852	68.375389
112.358292	24.99921
112.364952	21.884628
112.494499	21.637489
112.60556	14.197289
112.695015	17.430401
112.838264	19.127634
219.102081	1214.000244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228738
PEPMASS=526.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MFCD31814089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228738
SCANS=17255
53.03857	1213.155273
55.017433	50.278107
65.038353	120.01619
67.054199	600.216431
77.038368	87.372604
78.034019	90.024902
79.017265	79.022346
80.049225	95.621208
81.032974	97.501823
92.049652	148.858292
93.056122	281.69693
94.065002	2009.207764
95.049713	188.743286
110.062881	79.70327
122.023819	32.993587
122.059891	25544.945312
122.070549	147.848099
122.075874	161.310974
122.758804	24.430992
123.562332	23.875092
186.092117	73.313164
203.115128	142.776215
252.086731	62.054607
324.144867	462.8367
336.14505	191.529999
360.144684	118.254929
362.161774	157.302826
375.160553	36.960621
388.177582	730.685608
390.193146	93.298851
403.188171	68.060188
509.231567	406.181915
526.257568	974.196838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228739
PEPMASS=331.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)23-10-8(6-18)22-12(14(10,3)15)17-5-4-9(19)16-13(17)21/h4-5,7-8,10,12,18H,6H2,1-3H3,(H,16,19,21)
INCHIAUX=UASGMHVBMFQTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228739
SCANS=17256
39.022518	120.710228
40.018482	72.481834
41.038792	616.544617
41.045376	24.647753
42.033665	91.301453
43.018044	377.622589
43.054619	997.173706
43.061214	15.484431
47.028915	100.634315
53.038322	80.47245
55.054134	1725.790771
61.043259	79.384773
65.037567	57.604671
68.012779	247.38504
69.033104	244.236938
70.028625	9359.475586
70.036926	50.671127
70.80275	25.676868
71.049133	676.584351
71.05851	11.688719
75.059319	71.33017
83.049271	1135.493896
85.044266	452.690643
89.059685	708.570557
89.069237	11.231694
95.023987	1160.87439
96.007896	7756.985352
96.018929	85.5662
96.666237	17.451223
96.856812	14.598946
103.053772	45.466118
111.043571	99.617874
113.02066	36.997204
113.026222	81.157127
113.034164	35159.8125
113.042992	23.989824
113.047096	105.460587
113.713257	17.769672
113.839088	17.023558
113.928665	16.921415
113.98555	14.519099
114.030571	192.187424
114.045891	70.233482
114.078568	12.014175
114.156776	11.876616
219.102676	2078.621826
219.122223	67.366165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228740
PEPMASS=423.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H26N4O7/c1-3-5-6-7-8-13(24)29-10-12-14(25)15(26)19(30-12,17(21)27)23-9-11(4-2)16(20)22-18(23)28/h2,9,12,14-15,25-26H,3,5-8,10H2,1H3,(H2,21,27)(H2,20,22,28)
INCHIAUX=FWLVGQMFWPRMIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228740
SCANS=17257
43.054291	290.645996
45.032894	69.063103
57.069668	114.155342
66.03315	1266.786255
67.018211	163.856476
67.053825	75.521164
68.049538	1805.122803
69.007874	1106.870972
69.01432	86.579674
71.024033	81.441216
81.044945	1166.6698
81.050926	270.904877
85.028481	328.957855
85.101463	390.99588
91.028145	569.444702
91.034607	93.299438
93.044373	6181.769531
93.05101	115.634506
94.168121	11.085883
95.021477	81.951256
97.028236	150.226074
108.056305	352.88269
109.039169	11477.162109
113.0952	124.015488
118.027863	90.221817
118.040062	3416.065674
118.997604	16.671673
119.024094	872.588806
135.882721	60.33358
135.984009	14.84756
135.994919	38.517906
136.027405	34.771675
136.037445	148.06868
136.050522	116170.03125
136.064468	1745.25769
136.389679	185.383987
136.396957	181.641144
136.681015	36.63525
136.727478	23.288134
136.862534	31.170696
136.946671	35.568108
136.973679	24.51787
137.035828	118.238213
137.21019	10.404844
137.28508	32.648945
137.412796	21.888384
137.564163	32.856194
137.714752	23.164333
141.018417	162.359146
176.053909	112.868668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228741
PEPMASS=582.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228741
SCANS=17258
41.03833	38.575714
43.01741	254.953629
44.049835	1038.010376
47.028618	154.238464
55.017982	784.555908
55.053967	327.877716
57.032558	210.84848
63.024265	176.187576
65.038559	182.454147
69.032738	121.870712
71.012047	196.883377
73.027328	119.113876
75.023903	119.598
77.03846	123.854034
80.047104	91.810089
81.033112	85.449532
83.048927	916.979553
85.044662	201.033524
93.069923	60.348408
95.048325	342.581482
103.054886	398.361664
106.004402	229.810059
108.079781	99.113068
111.043419	1516.487671
113.039108	400.301056
118.065704	36.433083
120.057129	44.950066
120.081795	245.310333
121.066063	391.80246
121.075699	52.445572
123.066048	60.028557
124.015236	406.753967
128.087906	214.28421
131.048538	484.717621
135.066666	78.089569
136.059998	91.595337
138.070068	148.665787
141.071503	119.245522
148.06102	335.163849
154.083588	167.649353
161.084747	78.70752
163.073181	137.748199
164.080353	898.726013
165.009338	275.327637
165.087982	3746.380127
165.100266	114.364738
169.065079	95.181213
175.015305	276.374298
177.089584	186.083527
178.026031	97.324478
182.037277	155.494781
182.079895	74.743034
183.020889	594.687927
191.103745	262.917633
200.047058	16435.353516
200.057205	74.369843
200.924835	39.430031
201.067032	34.561893
201.390305	14.577399
201.78801	40.473804
203.10231	271.15741
204.112564	49.808311
205.08609	129.336578
219.09964	617.188049
219.107147	111.728607
223.110336	1775.839355
226.065247	28.684805
228.041672	322.985352
235.100006	70.985268
235.111496	212.323914
239.04924	99.500366
242.05806	99.20919
242.091568	82.427376
246.052017	1724.284912
246.06694	147.605042
249.032181	83.457634
249.129105	64.216064
254.058456	377.950653
257.115662	290.225464
258.068939	144.661057
259.051849	156.193787
267.043335	275.591125
275.126434	511.761017
277.121643	240.696304
295.131165	30497.380859
295.151886	95.006065
296.124634	111.334236
296.478516	25.28933
296.52179	19.91766
300.064423	155.641693
305.059265	252.564301
310.082458	126.360695
313.142914	193.778595
318.072876	267.759003
330.089752	4837.429688
331.10437	166.102142
348.100677	322.24231
375.098999	102.3769
376.095642	14496.326172
378.185364	44.328396
418.141785	2734.45166
418.170532	40.449863
451.130432	202.678146
469.14151	237.34758
540.175659	3707.342285
540.904663	37.175152
541.198364	26.935911
582.223206	9899.121094
582.255798	136.163101
583.219482	47.632874
585.513855	25.501329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228743
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228743
SCANS=17260
42.036255	79.30159
51.023983	113.04081
56.050034	89.641251
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58.066055	112.69854
68.049477	210.809769
70.064857	406.911224
77.038467	8089.59082
77.04792	52.937855
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94.028862	244.113724
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97.076401	630.17627
98.059975	215.044983
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98.093803	98.111229
105.022728	165.966446
105.033447	70425.046875
105.045494	896.50061
105.06707	27.013992
105.330986	55.685577
105.337387	47.344612
105.623291	21.957273
105.779724	23.312313
105.795029	12.501146
105.814148	36.342342
106.01091	15.821741
106.028831	41.85812
106.571228	18.396431
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122.060257	75.020569
124.026726	95.642372
124.039154	24251.316406
124.051186	232.608673
125.009933	11.238734
125.33606	11.370442
127.122032	397.729156
132.080887	73.154549
138.055588	918.193726
142.049423	7385.046387
143.04631	95.467056
147.06636	91.165672
148.07489	1015.774475
150.042419	374.695618
152.034164	14975.18457
152.047607	134.367661
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153.622391	15.197047
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155.118561	86.708382
162.091263	225.077255
165.065964	12177.428711
165.082611	68.450699
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168.064316	161.185394
170.044205	2599.453613
174.091827	64.382835
178.050735	89.658104
181.064575	53.374889
183.046936	43.581673
183.07634	26107.84375
183.092224	239.407623
184.101303	68.263794
184.331818	13.574872
188.106674	1405.907837
203.117538	7240.537598
205.133667	1344.865723
209.092529	837.11731
217.135193	63.476395
231.14946	2884.681641
245.129074	70.031075
256.059784	248.815475
259.144073	2318.149902
280.129059	128.311279
301.171722	89.385078
319.17572	2397.114014
382.177246	56.907383
410.170654	253.275085
411.169861	64.530594
423.202026	700.128174
441.212708	5644.158203
441.240295	41.780945
443.606903	17.278976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228744
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228744
SCANS=17261
205.057144	94.245132
225.101501	419.904175
259.07016	38.627045
281.118011	102.899895
281.126251	110.90947
404.161652	71.723114
432.153595	29.213356
463.195923	2552.924561
463.21759	35.656631
463.225739	45.740486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228745
PEPMASS=415.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1
INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24)
INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228745
SCANS=17262
57.03373	90.515205
134.031281	193.912338
345.141022	366.483002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228746
PEPMASS=393.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1
INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24)
INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228746
SCANS=17263
39.022408	147.97612
41.038906	533.955383
43.01825	147.681732
55.01791	10078.125
55.055378	31.844303
55.497524	21.758905
57.033733	229.027588
57.069744	16961.853516
57.078651	219.332382
59.048672	179.007294
67.01738	42.43013
68.049347	230.286118
69.044655	950.18219
85.02845	140.882401
85.061745	133.353058
94.029053	92.778137
94.039253	1088.842896
95.023735	1944.21582
96.008186	180.26683
96.08033	48.759899
98.058449	82.764603
112.038872	49.551991
112.050377	35720.941406
112.063171	153.689194
112.839455	15.866632
112.902161	31.140558
113.047226	170.307632
122.022812	373.251617
140.03273	68.737953
152.070435	78.591896
180.06485	123.722038
188.046524	45.881706
198.077087	356.753357
224.081055	73.764618
224.091049	242.896439
282.133362	2288.083008
335.131317	294.414948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228747
PEPMASS=581.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228747
SCANS=17264
39.023296	57.613064
41.038506	108.325668
43.05426	347.266815
55.055218	45.394108
57.036564	17.706535
67.01754	909.145081
68.011902	30.653702
69.044266	288.63974
70.048836	15.64599
81.044273	231.33783
82.048576	30.641567
85.028267	236.298447
94.039398	454.50354
95.023575	1081.284302
95.04966	23.089302
96.021736	27.864584
96.045448	31.376406
98.983856	508.502258
100.986801	20.504744
106.023979	22.882814
109.514359	17.598591
111.041359	22.771103
111.923737	22.441635
111.978958	23.135294
111.993225	28.877579
112.013741	18.582172
112.026253	31.029263
112.035469	72.404327
112.050423	63348.660156
112.063103	641.772339
112.069916	29.566849
112.220932	15.660276
112.357986	86.965782
112.364647	63.915848
112.685188	26.777872
112.974434	31.730045
112.983803	15.897827
113.022644	138.28035
113.046875	513.390503
113.061363	52.467808
113.153069	16.687204
113.161293	15.403866
113.203186	16.097921
113.595161	20.466719
114.025917	23.65493
122.023476	9588.316406
122.035904	119.284119
122.631454	14.811968
122.738518	13.882847
122.985825	16.208538
123.021873	32.683411
123.16584	14.581957
124.044525	26.467983
124.050583	1564.759644
136.050644	27.141882
136.998657	22.690168
137.056259	54.554565
138.065308	21.073887
145.039352	45.59211
146.044067	24.517422
148.050018	28.384804
150.029068	165.272675
151.036514	37.999245
151.060333	44.427837
152.033417	120.508118
152.045517	44.074291
152.993057	36.124142
154.097549	117.993324
155.102249	18.859108
160.0522	69.971687
164.045395	179.717957
165.050095	38.077724
166.049301	108.133057
166.060425	367.313446
167.053665	14.408942
167.066315	61.690792
179.05423	54.112976
183.003067	55.321854
186.050186	196.437576
186.057175	23.581776
188.041473	73.382454
188.047073	218.022949
192.016205	160.263763
206.056381	229.337448
220.002365	223.302246
224.066788	932.843872
225.059326	20.074213
226.981247	15.891556
228.092911	149.454941
228.098511	411.635345
233.066223	208.353577
236.06781	26.284504
238.009186	173.566422
239.01355	27.271069
251.077347	1521.668823
252.082321	45.662998
263.079437	22.063042
280.057617	16.239567
286.021973	176.50145
287.020233	53.716255
287.025024	13.904284
304.032562	382.463013
305.028931	14.666424
313.032104	25.60342
322.044739	73.540504
331.039673	14.104303
331.045349	486.730194
331.05481	16.746231
332.044037	18.556005
343.03656	48.632839
343.048889	44.636845
349.053009	62.328251
350.063629	15.501344
466.105347	19.097776
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228748
PEPMASS=603.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228748
SCANS=17265
134.032471	560.231323
251.078995	272.529419
326.014221	264.079529
353.023163	202.091141
353.031311	72.296234
371.034119	120.227188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228749
PEPMASS=554.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228749
SCANS=17266
39.022259	113.689171
42.033627	52.69622
42.436947	57.243622
44.049503	586.508545
49.823017	57.132137
53.039219	69.119392
54.034103	72.779839
55.028988	330.630554
57.033409	94.337273
67.017944	3255.863525
67.026299	69.933945
68.036034	96.51313
69.044586	231.830566
80.048698	134.019394
81.044838	50.317955
82.027664	206.968597
82.039879	1956.769653
82.051178	91.128685
83.023125	82.264763
84.055458	584.429199
85.028404	1255.999878
85.032509	71.713524
85.040657	102.775627
90.053947	234.050888
93.044167	63.006897
94.028763	287.573242
94.040054	257.639404
95.012192	218.593933
96.004288	53.466003
103.052841	83.524368
105.043907	70.097771
106.004616	349.500397
107.049194	258.188995
109.039757	159.553467
110.024803	57.09248
110.034653	2830.496826
111.01757	113.253952
112.047546	108.642349
113.023415	156.842804
113.033669	88.274124
114.026917	79.996674
120.055061	104.240349
120.081848	92.006721
121.040062	181.944611
121.049377	75.916367
121.064583	619.791809
121.073189	58.197895
122.023621	12202.172852
124.016037	1133.826172
124.050392	92.815865
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138.027802	80.087036
138.067169	93.313667
140.035278	91.796387
148.049194	56.966133
150.065674	86.848282
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160.052612	175.201248
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165.011734	77.161598
169.005432	440.043823
174.031982	134.48468
175.015717	107.298065
177.029602	63.912914
177.041672	78.4655
178.060883	329.263214
179.045837	116.329071
182.036346	183.899384
182.055542	1175.369873
183.021484	228.669189
186.030487	210.173492
187.074661	74.65065
195.018951	58.996456
195.051849	88.543816
196.071671	223.948669
200.04715	17626.255859
200.05983	309.571899
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204.039673	201.740448
205.071411	114.277779
210.031952	50.474434
212.046555	271.74408
212.065445	104.694839
216.065552	83.809204
217.071655	63.957874
222.051132	4898.323242
223.083115	188.331818
228.042511	279.976105
229.026657	76.649559
240.060181	154.701889
246.052139	7047.911133
249.062469	480.069153
253.02536	121.535225
254.026382	74.237434
254.05661	191.651672
258.070679	60.400188
266.057068	79.817108
267.072479	4969.489746
267.08252	54.257347
268.068909	249.7173
268.08316	54.409874
272.068542	721.32959
276.039612	62.669697
278.021362	1048.558594
284.041504	300.158997
288.099731	1016.214111
294.052765	526.266846
296.029755	54.531536
301.064545	54.676235
304.036804	95.822327
318.072418	476.814972
321.051331	57.395493
321.06366	3950.256104
339.07428	1533.573242
339.08667	71.59301
352.066864	90.823692
367.066864	96.28315
385.078613	404.457977
423.073608	394.844849
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228750
PEPMASS=576.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228750
SCANS=17267
57.030136	24.125841
66.033966	58.578594
142.061432	54.915966
145.997833	668.018127
149.019241	68.417946
152.06781	34.612438
154.084229	826.511719
158.979111	30.481506
173.992813	84.745148
188.045563	1093.921631
196.997345	314.547302
216.040359	196.209976
222.02861	20.570059
225.03157	44.494968
262.044189	46.087093
268.025269	54.870289
268.035431	58.728355
310.080872	1231.69873
336.058319	46.322834
352.056519	219.333084
370.061188	27.570255
380.054047	114.992989
382.102783	77.757195
394.103088	450.339325
422.098694	80.750572
436.051971	75.476273
507.082153	100.495987
507.089294	379.857849
531.115417	26.431902
549.132935	464.823608
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228751
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228751
SCANS=17268
42.03413	297.080444
55.055084	390.595001
56.04937	3469.077637
58.064915	5087.174805
58.073112	54.910473
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96.080528	586.572571
106.065887	875.775513
110.096634	3035.937744
116.048988	1189.585571
118.064072	951.767395
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122.095299	140.696014
124.112022	2253.233887
127.122574	789.058289
128.106552	165.831512
132.081085	811.153381
132.935379	36.84634
133.088928	1232.515747
143.060486	62.637627
146.09642	1506.033447
199.088013	131.322144
213.102234	4997.776855
215.154953	811.857178
224.143585	6008.081055
224.164078	68.388695
227.117584	1171.279907
244.142715	497.092102
270.160217	53476.09375
270.179932	536.074707
270.634247	83.666359
270.645844	20.631882
271.007385	32.373863
271.122437	21.631882
271.381775	19.42317
272.11026	25.620388
272.174072	45.927711
273.464355	10.368118
284.175507	14511.594727
334.193268	137.176651
531.242676	1646.194458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228752
PEPMASS=418.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24)
INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228752
SCANS=17269
28.221937	80.0
34.443001	147.0
34.609116	105.0
41.038738	862.18042
43.029255	317.0
43.054371	921.0
43.061886	136.0
45.032894	83.0
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50.014992	152.0
55.018169	107.0
55.053123	119.0
57.033054	108.0
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63.02177	110.0
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85.100861	1079.0
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103.075577	121.0
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108.045334	110.0
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118.038765	80.0
118.052414	352.0
119.060013	699.0
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132.035767	130.0
133.039612	1560.0
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150.079453	52.0
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160.062668	117.0
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170.057907	113.0
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172.046417	117.514503
172.054413	119.485497
173.082016	104.0
174.066971	76.0
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177.07663	1390.237183
177.115906	99.0
185.053787	105.0
186.076553	1593.0
187.061523	272.0
187.074509	171.453293
187.099808	82.0
188.092499	963.0
188.100143	283.875732
188.106476	63.124275
189.057724	94.0
189.076797	7863.0
191.077942	125.0
199.099915	112.0
201.074936	56.0
202.073639	502.0
203.093277	104.0
204.088821	424.0
205.070312	432.266174
214.0755	148.0
214.084686	82.0
215.090103	121.0
215.541809	85.0
216.088303	17546.0
216.105087	109.0
216.781815	68.0
217.101212	234.113892
218.088013	98.0
225.073471	81.0
233.100906	149.0
233.110504	86.0
242.101608	120.0
242.39006	61.0
243.089493	584.166687
243.168274	67.0
253.093536	59.0
272.081757	97.0
279.109528	399.0
306.119049	428.0
338.584259	65.0
391.188385	198.0
418.206757	397.029144
418.219238	112.0
979.187378	124.0
1203.342285	54.0
1251.914307	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228753
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228753
SCANS=17270
69.070869	161.682907
86.095917	268.244202
177.036591	212.402512
179.032074	103.634407
205.039337	346.628876
207.036621	50.187958
248.05835	6947.882812
250.056915	790.596252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228754
PEPMASS=406.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nebivolol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(CNCC(O)C1CCc2c(ccc(F)c2)O1)C1CCc2c(ccc(F)c2)O1
INCHI=InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
INCHIAUX=KOHIRBRYDXPAMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228754
SCANS=17271
41.039612	112.265228
42.033978	1332.768799
43.018513	585.481384
43.042305	118.938965
44.049656	17581.330078
44.057632	222.881119
44.651031	36.226688
45.059673	38.783466
45.085609	30.526064
51.023136	85.2006
55.018261	623.063171
55.054302	716.703308
56.049397	1049.227417
58.06488	1556.07605
60.046219	73.448975
67.053566	141.36441
68.049408	338.219421
70.065491	599.179871
71.048912	471.263275
72.044556	116.886604
74.059792	225.66011
77.038445	1739.770508
77.045532	89.484711
80.049156	809.738953
82.064682	1084.617676
83.029869	87.943398
83.74575	23.266642
84.080582	1290.967163
91.056023	137.714874
93.069473	61.311165
94.064514	180.801605
95.028664	58.650452
96.079254	129.575882
97.044327	1358.008057
97.051758	125.916641
100.076904	35.933426
102.04641	104.074921
103.04641	173.683258
103.05381	23336.167969
103.071472	57.061703
103.634476	22.474392
104.069138	59.44799
105.034065	271.563812
105.044006	91.322578
109.044609	4306.623047
109.053497	128.418991
111.058517	104.890953
112.031731	51.183224
112.07711	63.254257
114.091339	67.374077
115.052132	168.014816
117.068611	57.508121
119.048203	145.922974
121.043999	314.128296
121.081245	34.703655
123.024185	130.800797
123.033905	119.692665
123.060196	44985.695312
123.073997	515.309082
123.38324	29.409229
123.713745	26.521023
123.921349	58.687363
125.039711	8047.158203
125.05571	94.266624
129.068527	692.761047
131.048401	567.98407
132.079224	55.771286
133.044479	2130.135498
135.061096	440.755615
137.040085	1337.180054
137.077148	260.045166
139.054993	684.727539
146.053177	169.009079
147.060699	455.676941
149.039291	1242.294434
149.058884	93.095207
149.07515	1315.352417
151.044342	119.962883
151.055008	56050.429688
151.064529	50.650139
151.070114	485.524261
151.411942	67.147758
151.419678	22.053686
152.015518	36.258961
152.774139	26.192167
155.057266	94.609756
159.059891	236.326004
160.064056	75.478287
162.047363	780.551392
162.057236	98.273895
163.057114	51.359745
165.071075	1774.697754
167.050476	687.487915
175.054932	88.109573
177.071625	2952.010254
178.065536	367.739807
179.088425	292.344238
180.081711	109.296883
181.067078	155.753937
190.105942	28.758818
194.096725	346.845947
195.081741	667.188599
195.088501	25.9461
206.097	1111.210327
208.1138	1346.695679
208.123993	50.809326
212.107956	908.848999
220.113495	374.677002
222.089096	65.582489
224.108109	2242.669678
238.123352	1764.75
238.134323	69.592072
246.129852	92.024239
264.140472	585.458252
276.140442	99.257027
282.149902	1596.380493
360.140106	47.297302
370.156158	30.38592
388.171082	2171.711182
406.131531	90.656937
406.182983	43034.574219
406.206055	351.312164
408.20285	31.530527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228756
PEPMASS=405.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27)
INCHIAUX=BBXJPIZHJPRABV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228756
SCANS=17273
43.054543	185.696793
57.070587	92.551918
66.033501	532.292542
68.049103	913.748901
69.007568	590.647827
71.024986	179.848404
81.043739	572.17749
82.06366	225.67627
85.028763	231.8414
91.030144	448.422394
93.044266	1985.98291
94.144249	10.362021
96.00824	239.717316
103.054092	379.684204
108.055832	222.129883
109.03952	4696.833984
118.039612	895.232483
119.025574	371.535706
123.060051	408.468262
136.050568	23339.074219
136.064178	174.643494
137.021988	37.584682
137.047562	128.598328
137.889435	43.222664
151.054871	652.746948
295.226013	101.379784
406.185333	286.776764
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228757
PEPMASS=448.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228757
SCANS=17274
43.017578	34.967651
112.048851	39.762379
113.053596	60.361023
317.009033	64.323349
319.030731	21.648628
448.041016	29.33746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228758
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228758
SCANS=17275
42.033997	226.274658
43.016975	86.877655
53.002064	66.113022
55.018044	660.759644
55.028954	4457.212891
55.037369	96.235329
58.028412	1338.275391
82.030006	77.208672
102.015427	167.357819
107.008041	136.0569
112.050415	33743.882812
112.063118	142.495392
112.286522	15.633472
112.737961	38.758881
112.930977	17.488937
113.046913	15.598029
114.015732	205.058731
130.008423	81.288017
142.009354	427.727264
150.016754	325.558105
162.01564	88.371704
260.041382	476.693604
275.000549	110.081795
295.002228	96.979202
295.011169	268.915863
315.014008	12232.518555
315.077881	52.65889
316.62146	23.057037
317.011139	1463.193481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228759
PEPMASS=332.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228759
SCANS=17276
20.897207	11.0
30.407862	12.0
30.654325	11.0
47.046932	11.0
111.023766	11.0
211.875122	11.0
298.20639	11.0
360.644897	11.0
411.550415	20.0
508.569794	11.0
1208.474487	11.0
1279.056274	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228761
PEPMASS=317.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-90-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228761
SCANS=17278
44.013145	76.685944
53.038937	206.519836
67.055504	75.276314
68.995247	57.256775
70.02829	80.305984
78.033783	135.750732
80.048683	47.707287
92.049973	71.585609
95.030289	18.308796
96.004509	72.41803
101.949715	164.179321
126.014435	160.081711
139.02327	47.871643
153.026123	660.290222
153.031265	11.504704
154.066055	71.632751
165.026947	59.318306
165.039856	108.231102
167.047165	62.675529
177.033859	50.510521
179.964767	43.46349
181.020325	1436.486328
183.014755	84.103935
183.037292	167.029343
187.038422	22.940258
190.045181	147.627457
200.073273	58.136158
201.026962	43.077362
202.046448	126.436058
203.054047	389.950989
204.007523	139.279388
205.059143	56.494328
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206.028381	63.058571
206.041321	94.669487
208.035812	101.437088
209.050735	40.736805
211.005325	24.881403
211.012772	228.982162
212.02916	42.742802
214.048447	98.921967
219.0737	80.53392
220.04332	232.518829
221.051346	326.654144
226.021683	30.951097
227.023666	77.351273
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228.04718	105.140762
229.075882	311.294006
230.039062	79.68364
230.066055	12.519857
231.017258	1504.047852
231.024277	116.734825
231.048386	83.957993
232.031082	24.076883
233.049698	400.976166
233.075165	61.848373
234.036469	190.482117
239.037109	64.92971
245.032623	56.988247
247.039795	23.639635
247.067535	903.162781
249.033859	104.00795
249.085175	13.15656
251.023834	7451.725098
251.040329	76.862465
252.042587	157.434631
252.317062	21.997066
254.059738	133.658875
255.021149	102.209717
257.014557	38.86655
257.051758	39.997337
260.026001	36.750477
260.03421	21.556807
274.061218	161.368256
274.066315	104.428284
275.018646	53.474514
279.051575	23.170341
280.037903	158.437012
280.054596	35.015789
300.045868	262.659119
317.064301	131.501907
317.070221	784.637634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228762
PEPMASS=530.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24)
INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228762
SCANS=17279
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327.956207	94.12011
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327.983917	84.773605
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339.972961	115.762779
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342.973297	86.523911
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369.98407	42.09684
372.979004	161.726898
381.980347	82.136032
390.991058	208.513901
399.992462	360.455963
418.00235	495.127808
503.07605	45.704479
530.081787	79.767242
530.091614	428.972656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228763
PEPMASS=341.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228763
SCANS=17280
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177.049026	41.799988
178.01384	99.29985
178.019714	264.593597
178.032242	87.267036
179.027496	1613.51416
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192.049622	57.351864
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194.029648	93.011162
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201.066513	216.330154
205.04245	114.593735
206.05043	233.64624
206.058517	70.738922
207.05867	17275.167969
207.072708	101.872566
208.269623	31.195839
208.298553	18.369192
209.054596	340.910706
218.063797	25.217077
222.081696	515.700378
233.038559	80.229301
236.024475	51.412193
236.097565	88.367455
238.040237	697.998901
251.040237	91.489738
251.051971	117.372086
254.046417	60.961376
266.069611	159.197189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228764
PEPMASS=625.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161155 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O
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INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228764
SCANS=17281
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228765
PEPMASS=585.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161155 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O
INCHI=InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)
INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228765
SCANS=17282
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643.354065	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228766
PEPMASS=603.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD161155 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(CCCO)cc1)C(=O)NC1c2ccccc2CC1O
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INCHIAUX=ACDSTTDXRYHRGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228766
SCANS=17283
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511.258362	502.182831
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578.341736	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228767
PEPMASS=418.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZSTK474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228767
SCANS=17284
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72.054253	38.680836
80.950035	18.432604
81.045074	132.881271
84.044144	630.079224
86.059776	102.557724
94.039703	15787.870117
94.052925	110.559998
95.036583	125.06868
95.059998	112.540474
96.055481	567.562561
97.039825	1028.909546
111.056007	272.281036
113.070847	806.156494
117.046036	83.943298
138.030823	11.90646
138.066025	36628.105469
138.080048	160.541519
138.90979	14.06477
139.104065	21.400646
139.118713	29.38673
139.125397	21.070812
139.15036	36.040936
139.187256	17.291182
165.046661	14.289059
165.078812	184.998749
194.052567	312.564056
216.066406	73.956406
250.128983	3952.78418
251.15004	33.328033
268.140656	222.314041
270.137054	50.567036
374.151459	415.013947
378.16272	100.982895
398.172638	3214.566406
398.19519	49.078293
418.108063	14.835261
418.138733	55.453365
418.17923	31744.708984
418.203918	144.680954
418.254181	30.164322
419.206604	59.797417
419.245483	51.654701
419.629761	16.986132
419.951599	22.68465
420.045532	23.676334
420.08548	35.864677
420.385406	43.735489
420.773315	36.685387
421.137177	12.414527
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228768
PEPMASS=351.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UC10 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=S)Nc2cc(C=NOC(C)(C)C)c(Cl)cc2)cco1
INCHI=InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)
INCHIAUX=PLGIIOKXCKDKEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228768
SCANS=17285
43.017937	531.159607
44.978973	279.181732
45.879559	88.558586
53.038273	412.084137
55.053909	595.415833
55.059608	93.260567
57.070248	354.368561
63.023026	457.58078
65.037018	103.438667
72.98288	114.296402
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81.033455	468.642395
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83.049072	2804.289307
84.973969	80.42907
85.010796	104.070892
87.026779	228.120773
90.033455	1432.864624
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97.01033	6301.03125
98.999329	4000.408203
100.996712	266.183472
104.049889	383.436798
106.029243	115.269569
107.034599	185.403458
108.043869	1384.894653
108.984451	127.137894
109.031853	167.693222
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111.989189	186.712738
112.978249	215.670456
114.009148	125.669273
115.020668	425.329132
118.029427	253.849701
119.033646	141.806366
122.00547	370.236938
123.995483	403.042084
124.02108	277.755371
124.9888	78.318237
125.005203	64205.027344
125.018372	395.954773
127.00177	804.728149
127.038986	62.631744
128.050293	97.049049
130.970551	337.758575
131.989365	57.200455
132.997253	880.464966
135.012756	222.026123
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141.015244	102.119392
142.005173	232.291306
143.975281	75.376144
149.015625	118.224228
151.993698	110.818741
152.014099	318.785034
152.997192	298.276062
154.003677	619.317749
157.982483	100.608513
158.965698	89.516914
159.000244	301.094635
160.009094	280.418762
163.00499	33.461548
163.999359	186.167603
168.974167	3096.221191
168.985535	131.660538
170.058487	43.40321
170.971588	474.77597
173.027084	122.002716
177.011093	246.31015
182.990204	291.931
185.978745	437.921112
194.977905	1166.422363
197.983643	140.101318
200.039062	95.704933
212.98848	16603.410156
214.985703	2756.293945
215.039108	1024.410278
217.028687	2258.670898
219.028824	236.737152
225.066101	2859.258057
231.059296	81.616417
236.013138	32.142273
242.049606	87.199631
243.034332	301.15332
243.058136	205.097458
245.049652	202.578568
247.044525	84.252396
251.016647	1744.499268
253.010101	232.333878
259.054474	162.244522
261.042542	7758.058594
277.019562	1054.999268
279.017853	213.184708
295.029572	7438.51416
295.049652	96.055885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228769
PEPMASS=406.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taletrectinib (free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1
INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)
INCHIAUX=HEVHTYMYEMEBPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228769
SCANS=17286
54.033649	127.281387
81.044426	294.592712
103.054153	171.790771
106.064377	132.553864
107.048248	155.707901
119.048973	29.110912
123.059158	148.554108
134.060013	114.133278
148.057922	48.857502
149.069885	63.412945
198.084076	42.127567
199.07312	51.889107
211.073624	69.533623
226.083694	183.11377
227.092453	1326.201538
239.095108	62.218803
284.152374	81.187256
348.143677	85.220741
349.146179	3669.666992
350.138367	184.31337
406.204437	2647.05542
407.227325	47.648502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228770
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228770
SCANS=17287
86.095886	209.504135
177.035492	166.746521
205.048203	92.173996
213.087173	59.64397
233.035599	112.130707
248.058304	4186.571289
248.077728	16.285633
250.049225	73.993729
250.05603	201.76358
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228771
PEPMASS=368.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19)
INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228771
SCANS=17288
56.964764	86.0
282.06958	88.0
311.135895	82.0
952.057312	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228772
PEPMASS=346.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19)
INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228772
SCANS=17289
39.023098	91.905746
41.038906	400.696625
42.033604	747.94342
43.017654	174.145096
55.018383	2177.310059
55.029289	2569.605469
56.012623	292.432251
56.02573	122.434464
57.033627	595.940369
57.043907	189.125854
67.02877	177.448471
68.012054	192.839523
68.036957	1007.648438
69.007477	455.1745
69.021408	202.24292
69.044487	404.25473
70.02906	104.452873
71.012459	681.085449
82.039772	20728.962891
82.050491	92.705406
83.023911	1127.431885
83.03688	369.979401
83.237091	18.754053
85.03933	110.944763
86.033028	52.172298
95.024422	205.145096
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110.034996	6389.079102
111.017792	495.741547
111.042519	13886.820312
111.050903	60.601147
111.056618	127.987206
115.038803	1808.645264
128.001785	29.397636
128.028275	136.696625
128.045517	80979.5625
128.059097	977.297852
128.374496	25.471283
128.611832	32.471283
128.850632	28.829899
128.990692	22.641384
129.042297	983.866211
129.347702	28.56554
129.731216	16.56554
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228773
PEPMASS=384.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24)
INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228773
SCANS=17290
39.092342	11.0
174.038712	173.0
264.088318	126.0
269.060486	55.0
324.1091	91.0
384.131866	159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228774
PEPMASS=362.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24)
INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228774
SCANS=17291
43.017815	369.873596
43.029255	125.289124
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55.028973	107.825294
63.023445	148.587555
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65.046379	46.117218
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81.069916	1257.519043
82.040161	72.586075
83.024078	33.237743
90.98996	44.121964
91.039688	32.781612
91.054321	55912.179688
91.066093	613.196716
91.331696	52.69474
91.337303	30.963867
91.527527	20.248604
91.667374	19.296089
91.716568	20.939186
91.757591	16.871864
91.895546	17.662693
91.953018	12.063103
91.993431	11.503469
105.069481	56.220333
107.034645	143.236282
109.050423	383.703094
109.064674	1469.933716
110.034729	2939.506104
110.044449	54.200859
111.032028	64.529625
111.047295	56.928726
128.045883	107.260666
134.045563	117.533958
135.030182	6358.385254
135.039047	33.978577
135.047623	69.435677
135.626617	47.424263
152.045837	34.27058
152.056686	13349.947266
152.069412	81.099518
152.07605	45.557354
152.920044	14.201092
153.041214	314.053131
153.05394	64.222336
153.074493	36.074867
164.056931	49.672714
225.076889	66.643837
302.126312	16.101084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228775
PEPMASS=352.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21)
INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228775
SCANS=17292
36.436592	11.0
55.054764	94.0
134.032654	422.0
310.14212	113.0
332.119995	545.905823
353.172455	38.0
353.255096	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228776
PEPMASS=281.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228776
SCANS=17293
39.023365	72.407684
41.038658	140.966705
42.034279	404.42453
44.049877	806.883789
55.054218	656.715759
56.04945	303.892609
57.05703	635.917847
67.054283	2310.175293
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72.050186	60.775085
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72.089752	219.657089
73.076401	135.171463
77.038551	1522.441406
77.044174	49.891499
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79.06443	76.403374
81.07003	2535.946777
81.076126	45.466709
91.054306	1098.231323
93.069733	10114.114258
93.080673	101.002083
93.936989	11.042916
94.077797	76.099213
95.049278	50.009884
102.054375	161.151382
102.091583	387.490662
105.07	268.76709
107.085419	5613.787109
107.095261	115.516273
116.07132	60.841026
130.087219	511.849731
133.101334	203.526077
135.042053	37.519978
135.088821	35.040131
135.102097	11.720596
135.109177	40.896889
135.116852	31204.791016
135.12941	315.153137
135.290833	11.426861
135.541214	45.368626
135.688095	10.252158
135.767227	14.590312
135.86412	14.669482
135.879623	22.317425
135.939697	60.219128
135.965332	24.659542
136.100891	47.161423
136.147827	12.973898
145.096741	727.93219
236.16478	930.495483
281.222595	11176.705078
281.245148	64.891113
281.264526	16.723955
282.24707	92.921494
282.52182	13.724957
283.08606	13.283606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228778
PEPMASS=526.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MFCD31814089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228778
SCANS=17295
42.03524	50.988834
53.038643	543.34259
67.054146	274.583038
80.049232	54.781677
92.048264	40.889107
93.060654	52.53875
94.065575	732.875366
95.049835	62.126667
110.060875	20.781261
120.067429	39.041061
122.05999	8215.955078
122.06749	119.495697
163.087982	38.476337
324.141998	46.446613
324.147552	124.443344
336.146088	89.373703
362.160461	37.267033
362.164642	47.884605
386.152863	35.595005
387.166626	31.551136
388.179779	175.957825
390.191528	65.775322
403.184906	22.302551
509.229279	46.096939
526.257874	181.350052
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228779
PEPMASS=331.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)23-10-8(6-18)22-12(14(10,3)15)17-5-4-9(19)16-13(17)21/h4-5,7-8,10,12,18H,6H2,1-3H3,(H,16,19,21)
INCHIAUX=UASGMHVBMFQTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228779
SCANS=17296
70.029655	102.0
70.040176	99.0
83.050919	88.0
96.008705	105.0
113.034126	355.0
121.101593	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228780
PEPMASS=423.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H26N4O7/c1-3-5-6-7-8-13(24)29-10-12-14(25)15(26)19(30-12,17(21)27)23-9-11(4-2)16(20)22-18(23)28/h2,9,12,14-15,25-26H,3,5-8,10H2,1H3,(H2,21,27)(H2,20,22,28)
INCHIAUX=FWLVGQMFWPRMIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228780
SCANS=17297
41.038757	184.766327
57.069958	131.320709
66.034088	364.715179
68.049919	825.207275
69.007996	303.473633
81.044662	637.673401
85.028641	36.524864
85.101128	165.201736
91.027931	250.048218
93.045021	2012.417725
95.013283	171.522949
97.0289	115.894974
108.055092	280.302765
109.039696	4053.089355
109.050529	47.783287
113.096077	106.513359
118.039749	1860.965942
119.023483	239.579926
136.022842	10.791997
136.05069	29480.226562
136.062485	47.974861
136.070282	40.442719
136.130066	21.642202
136.57785	28.179152
136.878891	15.841629
137.192551	16.426741
142.233322	16.858484
158.045914	118.422653
176.054337	26.691698
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228781
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228781
SCANS=17298
205.06105	65.923882
225.097763	202.351532
225.105225	27.008713
281.127197	44.991039
404.156586	40.31839
432.151855	66.332062
463.194672	733.456116
463.225128	24.385397
464.186493	41.10675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228782
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228782
SCANS=17299
42.033913	90.782341
51.022507	239.167908
56.049274	22.713127
57.033176	293.156433
58.065941	103.984367
68.012436	100.045921
69.033699	32.665443
70.065819	164.277008
71.059914	46.311691
77.038712	4664.182129
78.033379	155.302185
82.064964	254.889542
84.079742	106.138535
85.039085	60.957867
85.073006	84.610481
95.049606	261.189423
97.076271	543.940552
98.027931	16.899176
98.061256	52.581871
98.08358	4022.013184
98.09594	18.717842
99.079956	17.021816
99.098427	59.138214
104.866463	71.288208
104.973526	44.895279
105.017303	72.617661
105.033607	37443.117188
105.045357	462.391266
105.069878	28.350248
105.334885	22.227705
105.636177	24.334019
105.678154	16.504097
109.01606	132.398331
111.091827	102.659172
118.066406	63.252254
122.026711	29.401604
124.039131	14537.835938
124.054291	62.810593
124.68605	19.609125
124.927254	19.156796
125.070648	174.773651
127.123718	114.326691
138.057404	311.6427
142.049576	4819.777344
142.062119	81.329903
146.057663	31.440878
148.075333	544.332214
148.18367	39.285042
150.018677	75.062195
150.043182	99.134079
150.05397	115.496185
151.051178	181.085358
152.033859	8528.633789
152.05043	143.260376
152.089539	11.700515
162.089996	100.686859
163.048996	83.339348
165.065811	9075.950195
165.07901	70.625618
166.073944	117.555786
166.082504	49.422058
170.043839	1576.725586
174.089951	110.546646
178.050491	119.510498
183.076569	15698.229492
183.093262	164.140732
183.89325	14.585014
184.791229	10.941181
188.10701	787.441956
203.117737	4392.088379
203.131897	49.730736
205.132828	781.555969
209.092834	161.993713
210.08844	28.869518
217.130432	104.507751
228.067474	45.669788
228.09758	16.353661
231.1492	1734.411987
237.086487	109.638741
256.061554	143.5121
259.143738	1121.527466
273.15979	133.457535
301.166229	138.247284
302.17157	49.006374
306.14447	41.742065
319.176392	1467.349976
410.1651	135.217209
410.174591	128.207291
411.186035	27.352562
423.201111	404.701416
441.213043	2946.344727
441.241272	20.824944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228783
PEPMASS=582.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228783
SCANS=17300
43.017525	85.554314
44.050838	158.028839
47.030243	56.19862
55.018047	268.287689
55.05587	232.103088
73.044273	62.661289
80.048958	100.227783
83.048897	146.493378
85.044495	125.490875
102.069412	36.54303
103.055374	57.643566
106.005302	52.126068
108.080345	48.534363
111.044044	277.907806
113.041138	108.523529
115.05584	41.552292
120.080223	92.391769
121.063988	92.587074
123.067757	28.09321
124.01757	29.236784
128.088501	72.96685
131.048965	190.59668
136.063309	99.841362
150.07724	42.0854
164.078842	287.204041
165.088928	986.391235
175.014862	67.073875
183.016953	82.127586
200.04686	3129.729004
201.062439	25.114172
219.100937	170.217957
223.110092	336.905792
224.046005	25.981224
226.061615	32.952686
228.043747	80.271187
235.105896	46.444748
246.053223	459.101318
247.129807	22.946083
254.060074	86.586983
257.108459	47.935368
259.053314	68.919365
272.069031	139.201935
275.125153	96.526543
277.120911	44.70031
295.131805	6825.800293
295.147247	34.118687
305.061432	53.630413
318.073242	66.032753
330.090668	1220.764893
348.104156	71.636665
356.090271	53.969032
376.076904	31.180449
376.095703	3001.784912
376.120636	59.162952
418.143402	903.141602
469.14267	30.897253
540.16626	18.130754
540.17511	353.438019
540.179138	133.175507
582.200195	15.859428
582.224426	1785.411133
583.207581	64.694122
583.232056	186.200897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228784
PEPMASS=393.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1
INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24)
INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228784
SCANS=17301
41.038536	300.78714
55.017838	6714.09082
55.0243	77.316612
57.069927	10342.470703
69.044983	455.330017
85.028481	244.427475
94.0392	607.725159
95.024384	1536.080688
97.064438	159.226334
110.023376	104.771919
112.050331	23748.896484
112.061317	42.998142
122.021645	97.812561
140.034134	214.51799
166.06076	201.980652
198.075638	356.709015
224.090683	221.241791
282.133209	1158.390869
335.134094	159.931946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228785
PEPMASS=603.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228785
SCANS=17302
102.956741	56.604382
112.050545	111.918411
120.965515	57.903351
134.032959	1521.81958
188.045486	38.828121
206.054916	84.976753
219.000656	34.827641
228.038132	52.935276
251.078751	110.01825
308.00238	73.253006
326.016144	326.552704
344.023071	68.979324
353.007629	43.584885
353.016022	46.300953
353.028809	319.267151
371.035034	82.525162
487.087952	64.411453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228786
PEPMASS=581.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228786
SCANS=17303
41.039112	161.675873
43.05447	259.115967
55.018356	59.448936
55.053581	50.751598
67.017815	812.612427
69.033897	35.51318
69.044769	185.280945
70.028618	76.427551
81.044456	266.116577
81.05056	75.880157
85.028458	217.022263
85.03933	35.974842
94.040428	380.066254
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95.024094	973.855957
95.036583	19.566536
96.008705	41.070671
97.039459	44.066597
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111.043625	141.828217
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111.978149	42.322052
111.993408	26.358574
112.037186	149.828003
112.050682	59187.898438
112.059532	107.551941
112.062836	502.951019
112.14267	15.120093
112.2342	14.181989
112.358093	28.049725
112.363846	19.658421
112.381668	17.790531
112.466904	33.936611
112.482277	13.691142
112.495613	13.324624
112.528053	14.454337
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112.784103	16.611071
112.798294	13.480371
112.806702	13.019351
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112.863518	22.577524
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113.004143	37.045506
113.013161	24.816893
113.047676	628.358032
113.392632	11.393278
122.023781	8880.40332
122.035774	128.011749
123.006783	11.711503
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124.050606	1462.594971
125.04747	38.302593
137.058426	43.94622
140.035721	38.301044
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150.029373	291.756531
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152.045074	20.387438
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155.101089	72.540718
160.050034	83.616753
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164.0466	201.891953
166.049316	44.037411
166.059814	634.262268
177.042175	32.470524
179.057037	42.801926
183.006851	43.052769
186.047073	65.336098
186.052475	123.085968
188.045273	265.767639
189.049225	39.595612
192.010971	25.583597
192.01741	185.292725
196.073273	46.194332
206.053268	63.04884
206.057007	168.270477
219.999008	120.832161
224.066986	762.885254
228.098465	530.586792
233.065872	164.710083
233.073257	18.656973
238.011688	125.323776
239.016418	19.945675
245.06636	27.888874
251.07785	1431.796143
251.111435	46.890362
252.09433	29.132223
286.021332	166.732285
304.032715	337.519714
313.033722	32.467777
322.040375	70.876366
331.043427	349.156189
331.052002	53.340576
349.056732	90.552444
350.062439	34.40519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228787
PEPMASS=576.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228787
SCANS=17304
66.031525	67.877876
110.039291	47.97942
145.002716	21.066902
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154.083878	330.387024
155.047302	30.271675
173.993927	63.627472
188.044586	322.387268
196.997375	234.878342
216.040466	72.517548
236.046051	20.746693
253.023346	96.65033
262.045288	19.064167
268.036926	36.515858
278.056427	25.066545
310.082855	475.617126
352.053284	92.640305
352.057983	22.501911
380.051178	52.96476
394.10202	205.402802
407.102631	30.392096
422.097595	122.13578
489.076752	21.540459
507.075989	38.546761
507.085754	16.133352
507.090668	110.863937
549.137573	148.392471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228788
PEPMASS=554.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228788
SCANS=17305
44.049961	554.694153
67.018486	1806.599976
82.040123	1044.451782
84.054977	129.796555
110.034843	1127.276733
121.03817	95.107292
122.023399	3444.01416
122.034363	235.318237
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128.045395	9799.816406
128.053055	132.030899
136.050079	143.315536
182.056046	414.370331
200.046936	5997.791016
201.042847	126.534798
222.049774	1172.019287
222.068237	57.765751
246.052505	2710.081543
248.050797	127.657112
267.072601	1475.265137
272.064697	235.046951
288.104004	177.186707
294.051239	90.980698
318.073151	137.876984
321.064209	1153.117554
339.07486	819.828491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228789
PEPMASS=531.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228789
SCANS=17306
39.02298	26.201771
42.034058	86.075348
44.049541	39.873161
55.054085	118.202477
56.049465	2754.744873
56.05756	52.23711
58.065174	3805.304199
58.071827	155.329376
65.037926	218.864273
67.054314	397.543945
68.049576	101.802513
69.056511	17.604959
69.069427	212.855804
70.065323	3045.827637
70.072037	54.283356
72.080757	756.984192
72.085693	36.568134
81.069778	336.886566
82.064919	637.946106
82.073395	64.149948
83.06237	28.38031
84.080551	542.875122
91.036934	22.207418
91.04464	37.579353
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91.7575	12.429279
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127.12249	552.458679
131.085266	88.335075
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133.102921	71.351685
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141.138275	176.51416
146.096222	980.879578
161.072464	71.648056
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199.085922	48.945503
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213.101196	3261.868164
215.153885	533.60907
224.143188	3984.055664
224.162094	49.637173
227.117523	1375.150879
228.114914	25.130899
244.144516	294.021637
244.155609	31.702305
256.145935	33.665241
270.030945	37.314247
270.066528	35.825535
270.141388	58.877029
270.159821	34571.367188
270.179626	156.273071
270.930145	17.704643
271.04837	18.444448
271.098877	21.622828
271.218811	30.803839
271.337555	15.706149
271.549744	11.755347
271.632996	10.715595
271.665192	27.43313
271.792023	12.224021
272.152008	18.851528
272.176025	55.669392
272.236023	15.591523
272.316223	23.090647
272.596985	17.520704
283.981323	37.362743
284.149353	16.810818
284.175659	11086.260742
284.202728	62.006584
284.549286	26.670561
286.174255	18.416533
375.218292	317.791748
467.284515	47.593517
531.237	410.039642
531.242065	668.418213
533.234314	27.281649
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228790
PEPMASS=418.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24)
INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228790
SCANS=17307
37.007248	131.978119
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78.034622	67.072998
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104.04924	137.517181
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113.095978	1223.147949
117.044243	392.3367
119.055672	135.210342
119.060089	344.7677
120.042694	98.939743
121.062477	147.997101
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144.055634	837.835571
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150.065384	171.361664
159.042068	77.427864
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160.0522	154.422836
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162.403076	12.598926
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204.08638	305.420197
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214.07132	100.65686
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216.087738	13107.908203
228.082687	78.594246
230.106354	41.113968
231.087738	133.24353
243.087753	346.529724
279.107239	92.088417
288.109589	97.869995
306.119995	417.628571
418.209686	387.176025
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228791
PEPMASS=405.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27)
INCHIAUX=BBXJPIZHJPRABV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228791
SCANS=17308
41.039082	87.33123
43.053341	39.336025
55.017494	35.036179
56.021561	38.514069
64.018105	50.798382
66.033844	443.011749
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136.07341	32.390392
137.046295	151.023895
151.053528	19.007427
406.184326	26.105774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228792
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228792
SCANS=17309
42.033428	195.800262
55.017811	61.764896
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56.026699	74.736549
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107.009155	166.87294
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295.012238	134.538986
315.013916	5868.816406
426.050446	63.898609
427.066223	102.353592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228793
PEPMASS=310.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228793
SCANS=17310
80.949219	19.988239
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109.044594	15957.313477
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124.054817	155.28157
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136.054382	29.212103
146.040222	303.186768
149.038498	42.390797
196.07608	76.974236
224.069855	47.209274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228794
PEPMASS=376.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228794
SCANS=17311
39.022961	35.896324
43.017712	165.740692
83.029778	74.503281
91.054337	64.366333
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107.029549	169.83876
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121.045113	2171.541992
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310.10498	101.670738
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330.108704	270.256653
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348.107178	25.981302
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357.116699	64.741516
358.106018	104.311798
376.078735	95.01387
376.094574	71.026268
376.114899	44229.171875
376.137207	362.177032
376.913574	28.694294
377.032837	11.547161
377.146179	51.510971
377.231384	15.692495
377.477081	12.727204
377.514282	15.664038
377.53009	19.278318
377.603607	17.956312
378.032806	16.584824
378.234222	28.01317
378.245728	12.189202
379.640869	16.366175
380.069214	21.335081
380.579468	14.302001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228796
PEPMASS=317.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-90-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(c(F)c(F)cc2)C(C#CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
INCHIAUX=QCNJQJJFXFJVCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228796
SCANS=17313
66.01577	96.0
67.053459	92.0
68.048714	91.0
153.024933	84.0
156.937317	67.0
166.043671	89.0
181.019485	85.0
187.034012	129.0
189.017502	109.0
211.015076	91.0
220.037018	77.0
220.044022	64.0
231.041977	97.0
231.073013	77.0
247.017532	67.0
248.070221	80.0
251.026138	478.217377
253.042343	80.0
277.059113	64.0
280.036865	88.0
317.070374	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228797
PEPMASS=530.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24)
INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228797
SCANS=17314
39.023476	96.159378
41.039143	138.273804
43.054333	893.90509
45.033321	88.321472
45.044914	118.78582
57.033539	118.413307
57.069695	746.73877
67.053459	60.504669
73.028099	48.567757
85.028542	128.88179
85.101425	993.825745
89.059616	250.757812
95.086052	187.598068
101.059814	52.847549
104.036942	96.414871
106.0522	46.875797
113.095886	951.716064
119.046242	80.906784
131.047119	124.267677
131.052109	70.652534
131.10672	131.478195
134.058151	89.029793
146.060989	135.388382
161.043442	42.046108
172.062134	198.821381
174.049072	53.602795
174.053635	52.340019
185.115631	40.967979
201.063644	274.279022
260.965881	78.588966
272.963104	1623.806396
286.943359	163.153488
297.957672	238.430008
300.947601	84.003395
300.958862	1768.51709
327.955902	148.072113
327.969055	5435.700195
327.982849	85.275185
354.967957	123.214798
372.9776	38.66967
390.988525	51.730007
399.984283	59.45084
399.997986	59.869946
418.002808	166.960175
503.083038	21.367147
530.09552	67.718613
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228798
PEPMASS=552.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24)
INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228798
SCANS=17315
228.062729	22.17845
286.946686	36.444393
316.951569	21.836111
338.933167	112.511787
354.970062	162.200851
354.974548	55.006931
372.980011	21.664017
376.949371	88.956345
394.961517	109.709587
525.060974	41.538963
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228799
PEPMASS=341.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228799
SCANS=17316
34.655701	110.0
39.022655	40.0
39.026577	103.0
41.03875	1222.0
41.462406	22.0
43.054775	1021.0
46.994595	115.0
53.037693	83.0
61.010433	389.0
64.78627	93.0
65.039352	127.0
77.038116	1047.982422
78.967308	113.0
94.062691	107.0
95.049286	127.0
102.032867	310.0
103.48172	59.0
104.049248	545.0
104.057686	93.0
106.040878	95.0
106.696915	44.0
106.998878	81.0
107.036247	90.0
108.058022	170.0
109.280518	103.0
110.188698	42.0
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117.016609	116.821251
117.021149	494.178741
117.02639	157.0
119.059982	244.0
121.067024	58.0
122.057533	82.0
123.012604	247.0
123.025948	272.0
128.051544	78.0
130.006851	11.0
130.036224	187.0
130.042679	128.0
130.053421	80.0
130.067749	78.0
131.061981	85.0
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133.049805	158.0
135.067612	144.0
138.356537	27.0
145.07579	113.0
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148.063324	415.156128
148.074692	269.0
149.064133	95.0
150.053314	84.0
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157.079025	26.0
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159.065506	120.0
159.269608	74.0
160.047546	79.0
160.063004	276.840759
163.086456	788.0
163.114059	74.0
164.039444	275.0
166.031525	285.0
167.424759	31.0
173.070236	3328.018311
173.085144	119.0
173.802582	32.0
174.059433	104.0
174.190002	12.0
175.04924	34.0
175.086777	1039.253174
175.560791	49.0
176.287827	13.0
178.018509	227.0
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179.028214	666.0
182.412598	22.0
182.599319	11.0
191.017975	82.0
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192.034607	2594.325195
192.046097	110.0
192.052628	101.0
192.771576	13.0
192.959152	11.0
193.031158	107.0
193.476562	114.0
194.062485	132.0
195.243576	11.0
201.100311	67.0
206.053894	188.0
206.993881	26.0
207.058899	8091.0
207.068451	45.0
207.900986	28.0
208.098053	36.0
208.365494	59.0
209.054245	156.0
222.073273	88.0
222.084976	123.0
233.039688	75.0
238.043076	595.20813
238.126114	117.0
240.039764	123.0
518.548767	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228800
PEPMASS=418.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZSTK474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228800
SCANS=17317
41.038418	112.029793
42.033985	75.233841
43.054878	147.78891
44.049316	174.117523
67.029747	276.588593
68.024208	1413.846191
68.049332	371.838562
69.019974	76.514793
69.04454	474.376587
71.048599	504.075867
72.044655	440.31311
84.044807	431.869995
94.040001	5976.271973
94.045822	36.389671
94.051796	73.849777
95.047867	39.205181
96.055779	118.671486
97.039223	209.191071
111.056076	204.350784
113.071861	76.928741
138.066254	11698.625
138.080505	104.463684
139.062378	31.306826
139.161774	26.893435
155.05806	28.823235
165.072861	68.843803
194.04985	68.513786
250.12999	1102.489746
251.127213	69.004616
374.152649	175.558624
398.173828	1121.808716
417.932068	17.449131
418.17984	9019.913086
418.203186	104.948898
418.216034	19.697823
420.23233	19.092089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228801
PEPMASS=406.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Taletrectinib (free base) [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cc(F)ccc4)nn23)cc1
INCHI=InChI=1S/C23H24FN5O/c1-15(25)14-30-20-8-6-17(7-9-20)21-13-26-23-11-10-22(28-29(21)23)27-16(2)18-4-3-5-19(24)12-18/h3-13,15-16H,14,25H2,1-2H3,(H,27,28)
INCHIAUX=HEVHTYMYEMEBPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228801
SCANS=17318
54.034504	73.281372
80.037926	56.406677
81.044395	311.461639
95.047607	50.650146
103.043282	22.808498
103.056656	93.237839
105.033958	25.38866
107.049355	86.306984
116.050323	69.645485
120.042725	41.22332
123.061325	77.589165
132.043655	43.405468
211.097092	43.418221
212.084076	72.369217
226.084991	91.58429
227.093964	888.659119
239.084351	23.736689
239.09407	39.176529
284.149292	62.736305
348.135712	60.816521
349.146271	3518.23584
389.174408	23.585579
406.203674	2446.712402
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228802
PEPMASS=361.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD160780 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(N)C(=O)n1nc(C)c2c1nc1ccc(OC)cc1c2Cl
INCHI=InChI=1S/C18H21ClN4O2/c1-5-9(2)16(20)18(24)23-17-14(10(3)22-23)15(19)12-8-11(25-4)6-7-13(12)21-17/h6-9,16H,5,20H2,1-4H3
INCHIAUX=WIQDKBBHMUFXBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228802
SCANS=17319
69.069153	111.542305
85.894478	11.065578
86.096039	148.835663
91.052757	15.973824
170.071671	62.033588
177.024216	10.212079
177.033997	392.856628
205.040054	463.78363
213.088226	121.461884
220.05365	108.847694
228.496353	30.249102
233.036896	82.534363
248.05864	4688.682129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228803
PEPMASS=310.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-538158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CON(Cc1ccc(F)cc1)C(=O)C=C1OC(C)(C)OC1=O
INCHI=InChI=1S/C15H16FNO5/c1-15(2)21-12(14(19)22-15)8-13(18)17(20-3)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3
INCHIAUX=JLUPGSPHOGFEOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228803
SCANS=17320
83.028671	661.550354
83.039879	84.568222
89.039253	73.505836
101.037697	76.295013
109.044617	19732.025391
109.052956	144.650589
109.059799	86.791237
109.562042	18.482971
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110.057571	19.99082
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121.045212	97.77626
124.05674	123.649979
136.057846	40.634094
146.040298	430.405548
149.040192	67.73481
164.051025	119.969299
177.033646	95.813919
196.074203	57.127167
224.072952	47.754051
1264.353882	10.061468
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228804
PEPMASS=349.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inosine 5'-sulfate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1ncn2C1OC(COS(=O)(=O)O)C(O)C1O
INCHI=InChI=1S/C10H12N4O8S/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H,18,19,20)
INCHIAUX=IGYLPKLXFDOQGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228804
SCANS=17321
36.774815	11.0
47.012833	109.0
55.02906	132.0
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69.042091	135.0
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107.599098	11.0
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223.324829	11.0
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851.356934	11.0
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906.631592	11.0
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1198.704468	12.0
1204.78064	12.0
1219.522705	20.0
1249.786621	11.0
1286.317871	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228805
PEPMASS=346.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19)
INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228805
SCANS=17322
35.626816	14.412685
39.025066	70.31028
42.034351	517.688965
43.029259	57.148884
45.033455	231.877548
54.034672	48.397446
55.017712	1715.070557
55.029335	2170.606689
56.012791	708.581787
57.033489	566.680481
59.048389	91.971062
68.03688	1335.048584
69.008568	562.684753
69.02092	166.048111
69.045227	608.181824
70.005035	89.226601
71.013184	670.927979
73.029114	254.538223
82.039719	20180.626953
82.049103	71.464874
83.023865	1010.05304
85.04026	233.768219
86.023849	94.847374
87.032692	14.598034
91.861305	26.576113
95.024155	434.20932
97.028275	2196.892578
110.034424	6614.385254
110.047035	136.633972
111.019165	251.298218
111.032005	155.81076
111.042664	14549.439453
111.050934	92.91983
111.621826	41.905487
111.890892	22.955643
112.026337	815.572327
112.038765	202.87941
112.455498	12.749651
115.038628	1917.399536
128.035461	108.789177
128.045639	87159.703125
128.058487	1152.099731
128.22348	36.743458
128.373367	69.188919
128.592316	20.95616
128.666565	21.409769
128.829819	24.755966
128.899124	15.119042
128.922958	17.415113
128.939423	19.414597
128.991714	47.487309
129.095627	20.57766
131.505432	22.080576
152.050171	27.939463
177.038925	166.479385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228806
PEPMASS=368.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C13H19N3O8/c1-6(2)23-13(20)22-5-7-9(17)10(18)11(24-7)16-4-3-8(15-21)14-12(16)19/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,19)
INCHIAUX=XUADGCIUOHZTTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228806
SCANS=17323
21.442299	11.0
21.57049	11.0
23.964802	11.0
25.356089	11.0
29.311363	11.0
30.050644	11.0
43.690113	11.0
46.756882	11.0
57.912186	11.0
60.835846	11.0
80.626961	11.0
86.840309	11.0
111.107155	11.0
112.902306	11.0
130.157227	11.0
134.806625	11.0
150.028229	120.0
152.221573	11.0
163.402985	11.0
176.412918	11.0
184.198761	11.0
187.564896	11.0
191.213348	11.0
194.30101	11.0
199.999298	11.0
209.191513	11.0
212.594498	11.0
241.978119	11.0
248.847504	11.0
262.16217	11.0
274.042511	11.0
282.072083	134.0
292.039856	11.0
330.653412	11.0
346.489227	11.0
378.953949	11.0
401.614441	11.0
428.319733	11.0
449.4953	11.0
460.335327	11.0
483.065399	20.0
502.39267	20.0
537.062012	11.0
598.705139	11.0
603.958435	11.0
634.804138	20.0
637.561279	11.0
654.93689	11.0
673.866455	11.0
684.672913	11.0
708.49884	11.0
736.563599	20.0
752.591736	11.0
784.127563	11.0
810.719727	11.0
847.621582	11.0
863.055115	11.0
874.851746	11.0
885.045593	11.0
890.36145	11.0
892.725037	11.0
908.84613	12.0
923.659851	11.0
982.378723	11.0
1040.210449	11.0
1080.672607	11.0
1104.868652	11.0
1207.005859	11.0
1231.773315	11.0
1252.253052	11.0
1258.084473	11.0
1291.460327	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228807
PEPMASS=362.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(C)=O)C(OC(C)=O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C16H19N5O5/c1-7-10(5-25-8(2)22)12(26-9(3)23)4-11(7)21-6-18-13-14(21)19-16(17)20-15(13)24/h6,10-12H,1,4-5H2,2-3H3,(H3,17,19,20,24)
INCHIAUX=ZKEJNSKDWXBBJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228807
SCANS=17324
39.023849	85.129402
43.01812	624.23291
52.358944	14.771602
52.714947	27.816366
58.304256	16.927084
65.032761	15.984978
65.038788	2419.573975
65.048515	38.937519
66.031097	108.534225
72.24469	26.253839
79.054001	607.769653
81.069374	1050.835693
81.075981	22.954569
82.040092	82.990265
89.647697	44.962723
90.980499	108.479836
91.006287	43.822933
91.033257	92.049683
91.039375	24.819017
91.054131	45919.75
91.060753	137.552872
91.066406	477.036011
91.135895	48.467209
91.331161	64.868065
91.33773	33.04023
91.761505	33.330654
91.952492	32.056377
91.986938	19.073322
92.019691	21.864519
92.095261	10.491023
92.603836	10.069319
93.180573	10.182508
94.299278	10.728095
95.062462	80.822212
106.154488	10.266267
109.050308	364.993683
109.0644	1273.596069
110.034943	2469.935791
128.044083	126.494118
134.046143	249.928116
135.030106	5799.217773
135.039459	109.513817
152.056564	12861.111328
152.072739	100.930748
152.079636	38.70977
153.039444	374.553772
186.077377	489.151062
197.084732	50.198338
239.104462	15.538103
251.055145	18.790535
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228808
PEPMASS=352.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(N)nc2=O)C1(C)F
INCHI=InChI=1S/C14H20FN3O5/c1-7(2)11(20)23-10-8(6-19)22-12(14(10,3)15)18-5-4-9(16)17-13(18)21/h4-5,7-8,10,12,19H,6H2,1-3H3,(H2,16,17,21)
INCHIAUX=JENQKQULWYRSBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228808
SCANS=17325
23.174873	11.0
23.673521	11.0
29.768908	11.0
30.586821	11.0
43.636147	11.0
55.719784	11.0
67.18721	11.0
72.692291	11.0
81.032219	93.0
82.93924	11.0
91.256691	11.0
118.647652	13.0
130.752808	11.0
130.961212	11.0
134.030579	466.710541
134.821213	27.0
135.186188	11.0
141.020187	57.0
146.524597	11.0
163.130051	11.0
217.486343	11.0
236.700668	11.0
247.076706	11.0
265.9086	11.0
275.875977	12.0
290.827942	11.0
311.906342	11.0
330.539185	11.0
332.119354	485.0
334.770142	49.0
336.539795	49.0
352.121552	246.0
435.159851	11.0
439.587555	20.0
440.272766	20.0
453.700714	11.0
470.70459	11.0
493.42099	11.0
502.406738	21.0
516.74408	11.0
558.053711	20.0
572.527222	12.0
695.151184	11.0
745.83374	11.0
752.867554	20.0
785.764465	11.0
812.527405	20.0
819.737793	20.0
879.652466	11.0
943.565613	11.0
998.234192	11.0
1023.360413	11.0
1081.751099	11.0
1092.250244	11.0
1151.244629	11.0
1227.763672	11.0
1239.635254	11.0
1292.77002	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228809
PEPMASS=281.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228809
SCANS=17326
22.299303	56.632603
35.076534	80.635445
35.39304	109.943275
41.038731	222.101105
42.033791	309.463684
42.684772	35.800907
44.049809	1054.476562
51.550171	21.126421
55.054256	841.70282
56.049438	145.539352
57.05727	555.220947
57.069897	85.045807
58.029102	73.167213
65.038849	219.040863
67.054039	2331.63208
69.069641	608.297913
69.076019	73.101646
70.065025	1513.475464
72.05056	106.604904
72.074677	18.627317
72.080627	13720.0
72.086014	34.267353
72.090927	94.650703
72.328522	12.646398
72.958466	10.10708
77.038597	1417.002197
77.04982	36.106895
79.054108	8363.257812
79.065514	21.154118
81.069962	3184.605469
86.060501	60.045666
90.353737	31.121733
91.054245	1215.048584
93.069824	10773.670898
93.076607	100.537819
93.67305	18.845299
102.053993	305.281372
102.0914	434.940552
105.069946	253.017319
107.08532	5412.073242
119.06031	69.099716
120.093941	32.645924
130.085251	264.060089
133.102097	213.040787
135.116745	33149.074219
135.127655	164.231979
135.134872	35.827965
135.804123	12.888556
135.966324	31.408682
145.097534	648.509338
236.155441	71.637802
236.163574	826.340027
281.222748	13619.538086
281.239746	123.081642
281.908569	13.084505
282.325378	11.096192
282.399261	20.145514
282.669312	11.322227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228810
PEPMASS=303.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tromantadine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)
INCHIAUX=UXQDWARBDDDTKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228810
SCANS=17327
37.619602	10.51732
42.791668	10.48268
58.566704	10.51732
116.427292	10.51732
235.272339	10.51732
303.20343	307.110748
696.394043	10.51732
803.598206	14.826802
897.668518	10.51732
980.489319	10.51732
1040.777832	10.51732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228811
PEPMASS=526.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MFCD31814089 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228811
SCANS=17328
53.038834	373.628845
53.045124	45.616875
67.054283	155.734406
80.049782	75.160057
81.033905	85.391495
92.049095	29.853695
93.057381	73.782166
94.065079	923.173462
95.05072	77.598595
122.059822	7841.655273
122.072441	58.133011
122.606125	16.427444
324.146149	64.276283
336.146179	188.431839
348.150543	39.377075
362.16449	29.381132
388.17688	278.392029
404.190094	19.200525
509.211731	53.815075
509.231354	84.904625
526.252563	250.423599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228812
PEPMASS=331.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1(C)F
INCHI=InChI=1S/C14H19FN2O6/c1-7(2)11(20)23-10-8(6-18)22-12(14(10,3)15)17-5-4-9(19)16-13(17)21/h4-5,7-8,10,12,18H,6H2,1-3H3,(H,16,19,21)
INCHIAUX=UASGMHVBMFQTIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228812
SCANS=17329
70.028496	2431.198975
96.008682	1494.260376
113.0345	8354.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228813
PEPMASS=423.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C(N)=O)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H26N4O7/c1-3-5-6-7-8-13(24)29-10-12-14(25)15(26)19(30-12,17(21)27)23-9-11(4-2)16(20)22-18(23)28/h2,9,12,14-15,25-26H,3,5-8,10H2,1H3,(H2,21,27)(H2,20,22,28)
INCHIAUX=FWLVGQMFWPRMIR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228813
SCANS=17330
33.664471	23.71904
40.023685	29.453485
43.054623	160.993027
46.045109	26.043583
57.069878	130.167084
66.034157	617.717041
68.049713	633.094116
69.008118	192.442932
81.044594	527.345947
82.462273	37.828461
85.100502	147.197189
91.028671	145.160278
93.044495	1540.351074
94.028236	70.063164
95.013512	105.621323
108.054985	191.582275
109.039444	2640.227783
109.049339	86.849762
113.095917	154.974762
118.039619	812.468811
118.049866	38.711395
119.022385	450.558655
135.815109	24.638113
136.050339	23787.800781
136.062881	223.083069
136.780899	19.448059
136.910828	16.35667
141.016846	37.292881
158.044968	44.206913
176.057556	120.139641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228814
PEPMASS=441.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228814
SCANS=17331
51.022579	196.568771
56.049397	168.60173
57.033833	153.396912
58.065346	207.785812
68.049446	49.538593
70.064934	439.289764
71.059669	80.789986
77.038513	5205.65625
77.048073	51.041115
81.236397	13.280953
82.065948	376.999451
84.04406	34.071575
84.080162	250.450562
95.049164	421.961121
97.048401	42.268353
97.07634	434.997803
98.036514	35.749454
98.083748	5062.041016
99.716248	10.316359
105.033287	44583.53125
105.046051	592.606812
105.330345	70.358078
105.336792	52.695076
105.408669	18.598894
105.618134	14.164122
105.809509	11.351322
105.822578	15.870333
105.904144	25.59885
105.951019	17.056957
105.964363	16.193611
106.0214	12.439345
106.205284	15.910541
109.015495	194.020004
110.100105	44.174458
111.090637	134.853333
112.073936	57.33881
118.065186	77.001686
122.023613	77.404633
122.051422	81.598068
123.031921	91.227921
124.039276	17218.035156
124.052155	27.527533
124.541702	13.583008
124.823196	16.632774
125.07	38.317574
127.123566	161.276505
137.111343	59.697807
138.054962	600.827332
139.617371	46.367996
142.049789	5210.532715
142.069046	77.586494
143.225891	21.095352
146.059494	46.325974
148.07515	485.528839
150.055161	66.910881
150.752441	33.756691
152.033951	10419.030273
152.044571	66.732971
152.071732	66.76622
152.771408	31.881605
160.076324	55.391808
162.093109	78.705872
163.050217	119.751053
165.065643	8550.946289
165.186691	29.991568
165.266724	16.501736
170.044983	1659.892456
174.091751	115.58445
178.051529	110.923195
178.083023	48.395645
183.076385	18885.664062
183.766647	14.510765
184.073776	149.687714
184.419434	13.583008
188.106812	895.927917
203.118149	5943.926758
204.113098	81.604828
205.133545	1243.384277
205.149368	22.032887
206.043625	54.086334
209.092743	709.532715
217.132095	59.966457
219.075836	77.616051
224.055374	33.952972
228.068634	39.435551
230.636612	20.120762
231.149094	2355.143555
237.087646	191.865387
238.090744	42.761112
256.059265	68.828667
259.143982	1067.309448
259.155396	16.115589
319.176178	1416.609863
382.171844	117.706909
411.173035	26.045687
411.183655	126.104958
423.200958	675.139465
441.213959	3554.734131
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228815
PEPMASS=463.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-{(1S)-2-[(2R)-4-Benzoyl-2-methyl-piperazin-1-yl]-1-methyl-2-oxo-ethoxy}-4-methoxy-pyridine-2-carboxylic acid methylamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ncc(OC(C)C(=O)N2CCN(C(=O)c3ccccc3)CC2C)c(OC)c1
INCHI=InChI=1S/C23H28N4O5/c1-15-14-26(23(30)17-8-6-5-7-9-17)10-11-27(15)22(29)16(2)32-20-13-25-18(21(28)24-3)12-19(20)31-4/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H,24,28)
INCHIAUX=KVDRFBPETGPOMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228815
SCANS=17332
149.081528	60.646915
204.052261	24.119036
205.056168	65.08313
225.100494	224.625
281.130066	39.355732
404.159576	68.221497
432.153748	57.611805
463.193909	439.323608
463.207306	31.93582
464.164581	15.643036
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228816
PEPMASS=582.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Arbemnifosbuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1c2ncn(C3OC(COP(=O)(NC(C)C(=O)OC(C)C)Oc4ccccc4)C(O)C3(C)F)c2nc(N)n1
INCHI=InChI=1S/C24H33FN7O7P/c1-13(2)37-21(34)14(3)31-40(35,39-15-9-7-6-8-10-15)36-11-16-18(33)24(4,25)22(38-16)32-12-28-17-19(27-5)29-23(26)30-20(17)32/h6-10,12-14,16,18,22,33H,11H2,1-5H3,(H,31,35)(H3,26,27,29,30)
INCHIAUX=OISLSHLAXHALQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228816
SCANS=17333
31.400991	26.059048
43.018726	57.603085
44.049538	307.260468
55.016907	97.038071
55.053913	171.97084
57.03347	91.373894
75.023499	105.752731
77.038231	79.593048
80.048935	47.618771
80.584908	26.766615
83.049461	215.332916
85.044342	103.328728
95.047661	23.828995
101.037704	35.208595
111.043114	68.487175
113.037689	72.419899
120.080452	44.998459
121.065033	183.945541
128.085815	55.775616
131.049683	131.649323
136.076981	30.865278
137.059769	54.644043
137.856934	18.296618
141.067673	51.138977
156.081772	53.52108
164.080154	287.477356
164.090332	25.921743
165.088501	892.781677
183.019989	99.321175
191.104782	53.235142
200.046677	3749.740234
200.059052	45.665653
200.222885	13.43248
202.159622	15.686515
205.084335	31.895353
219.098709	115.794861
220.124771	17.649309
223.111282	374.048553
228.039597	38.593021
235.109695	113.452332
238.067093	28.708572
246.05365	501.196564
257.114319	31.348265
267.039246	39.533924
275.124634	156.521637
295.131531	6707.03418
295.150665	48.647293
295.167999	16.561171
300.061462	52.60387
313.140076	47.662846
318.074982	36.635181
321.148041	24.371172
330.079285	204.183807
330.090179	1169.764771
348.099518	75.142448
375.090393	62.395378
376.079041	136.333023
376.095215	3373.249512
376.11203	132.540741
418.142303	338.761902
418.150421	132.84845
418.179169	15.251299
451.135101	28.615923
470.144073	38.577557
540.174316	190.910965
540.179749	347.967072
541.175781	94.799789
542.194092	24.537045
582.224609	1689.07251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228817
PEPMASS=393.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2C(COC(=O)C(C)(C)C)OC(C#N)(n3ccc(N)nc3=O)C2O1
INCHI=InChI=1S/C18H24N4O6/c1-16(2,3)14(23)25-8-10-12-13(28-17(4,5)27-12)18(9-19,26-10)22-7-6-11(20)21-15(22)24/h6-7,10,12-13H,8H2,1-5H3,(H2,20,21,24)
INCHIAUX=ZIDOSGGTPOEHSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228817
SCANS=17334
33.991611	10.432652
35.432186	20.363228
39.023766	139.434158
41.038448	256.221375
51.981472	15.060409
54.93198	36.921185
55.017971	7009.873535
57.033039	59.100155
57.070057	10370.938477
57.074421	14.361661
57.079201	90.137779
59.049114	274.772217
65.039284	69.051353
66.033508	173.823883
68.013252	137.528397
69.044815	504.84787
85.064865	154.289886
94.030052	146.314423
94.040573	398.530884
95.009712	56.599411
95.023834	1435.125488
98.069878	38.788471
110.027084	33.390732
112.050468	23410.708984
112.062889	271.985107
112.071091	14.732966
112.174423	18.424658
112.275696	15.780843
112.982071	18.679871
113.007919	14.518022
113.046822	254.442078
113.237839	18.299471
113.388618	18.610043
122.022842	133.532196
126.057068	78.822174
140.033936	124.38533
152.066589	16.046442
166.059647	112.919174
171.065399	119.980354
180.065079	102.249138
198.075958	411.595306
215.053146	64.229767
224.092728	271.042847
224.105927	57.769855
282.133331	1285.328247
335.134094	245.339798
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228818
PEPMASS=603.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228818
SCANS=17335
112.050217	75.295219
120.966438	67.487808
134.033112	1387.285767
138.065292	12.849089
206.054184	17.462395
224.065506	32.439869
251.075882	100.242287
260.009125	20.899586
308.009247	30.475096
326.016235	392.148987
353.024658	200.80188
371.031677	75.692833
371.037048	79.137337
542.1698	10.188132
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228819
PEPMASS=581.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H29N4O14P/c1-11(2)36-18(28)31-9-34-39(30,35-10-32-19(29)37-12(3)4)33-7-13-15(25)16(26)20(8-21,38-13)24-6-5-14(22)23-17(24)27/h5-6,11-13,15-16,25-26H,7,9-10H2,1-4H3,(H2,22,23,27)
INCHIAUX=YDHOVZZEPCZAPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228819
SCANS=17336
37.006828	46.258736
38.01664	37.789604
39.023285	76.760712
41.032257	33.852852
41.038799	245.77034
43.017929	59.451653
43.054165	210.994827
43.306198	37.659622
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45.5378	28.441862
55.019142	107.61998
55.055023	67.090652
57.032909	31.748981
67.017906	1507.539795
68.010292	35.87212
69.044991	453.693878
81.044273	512.851257
85.028336	468.779663
85.038109	31.464235
94.029587	77.475327
94.039879	482.812347
95.012444	40.621883
95.023773	1506.630005
95.03212	58.202785
98.984245	717.139709
98.992867	48.270378
102.653473	43.25972
111.041862	200.381409
111.696159	39.401501
111.806885	20.32696
111.967537	21.054701
112.000603	24.233736
112.014824	53.673012
112.022507	49.416355
112.030624	39.8027
112.039978	186.963821
112.050552	89172.039062
112.063507	787.312622
112.069954	52.22176
112.132103	23.1835
112.141563	17.831017
112.357986	35.019203
112.364616	54.021065
112.429932	17.136196
112.557457	24.683107
112.579468	21.70083
112.700317	16.335966
112.805939	30.411026
112.853394	14.985659
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113.021255	140.460709
113.040581	64.372322
113.047997	1273.482788
113.985672	20.215322
114.679886	15.90149
122.023529	13734.793945
122.037933	57.685192
123.07663	17.192411
124.050285	2266.420166
134.03392	41.640015
136.051514	115.53717
138.066559	53.952877
148.051666	62.537594
150.02977	288.439209
152.034271	136.830338
154.097061	228.377029
160.04921	135.8022
164.046265	247.822586
166.045288	289.717194
166.061264	592.845398
167.04982	14.84549
177.039749	21.853144
180.062485	24.049259
183.006332	68.546768
186.051025	239.652298
188.046661	283.669373
189.048386	134.144974
192.017044	271.972229
196.070953	54.025215
206.055374	404.606415
207.057388	58.601135
208.073532	20.769819
211.002502	68.771019
219.998779	179.413727
224.067261	1079.31958
228.097397	660.702759
233.058823	30.925476
233.067383	492.791656
234.074158	39.563766
236.065018	122.333305
238.010513	166.678894
241.010468	20.841293
245.066299	44.449345
251.076874	2425.250244
251.095825	21.782265
253.157196	16.137869
268.012878	17.128206
286.015839	16.937231
287.014069	28.369493
288.038391	14.823742
304.032959	766.634277
305.030365	22.146646
322.044586	51.344395
331.03421	242.933578
331.044922	450.359924
331.058167	15.027562
343.040527	54.085442
349.053864	38.845638
405.040314	30.992018
465.103424	59.079121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228820
PEPMASS=576.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228820
SCANS=17337
66.03199	38.289112
102.954941	48.924076
110.033234	63.946064
128.04657	52.532719
142.064713	37.836189
145.996399	221.997284
146.011383	57.973442
146.099976	62.941193
150.028229	53.203671
154.084473	159.237976
164.007858	37.332321
188.043533	308.973114
196.992584	44.582676
216.03772	160.07222
222.030853	68.297424
250.06041	12.640528
268.02829	57.740791
268.036255	70.675896
278.055389	35.139744
310.080872	306.990112
310.086853	138.857162
352.053864	18.571772
362.094971	24.571928
382.097382	12.744188
385.055267	51.866016
394.102417	222.528946
422.098297	11.659331
422.104401	49.678078
507.088654	22.238707
532.131226	14.028629
549.135376	116.347359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228821
PEPMASS=554.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(OCC1OC(C#N)(n2ccc(NO)nc2=O)C(O)C1O)Oc1ccccc1
INCHI=InChI=1S/C22H28N5O10P/c1-13(2)35-20(30)14(3)26-38(33,37-15-7-5-4-6-8-15)34-11-16-18(28)19(29)22(12-23,36-16)27-10-9-17(25-32)24-21(27)31/h4-10,13-14,16,18-19,28-29,32H,11H2,1-3H3,(H,26,33)(H,24,25,31)
INCHIAUX=UROUYSDXPMWNSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228821
SCANS=17338
26.309181	131.0
33.997704	81.0
38.778671	125.0
39.023567	213.0
44.049007	142.0
55.02906	101.0
57.035843	84.0
58.857857	131.0
66.033562	93.0
67.017395	434.0
67.027672	25.0
67.802696	44.0
67.947624	26.0
82.041374	490.185333
82.053368	152.0
84.031311	93.0
84.055794	68.0
85.026665	207.0
93.044792	98.0
95.024696	52.0
100.027939	154.0
106.006821	123.0
110.034843	541.0
110.968132	36.0
122.023499	2210.655029
122.034874	24.0
122.073051	93.0
124.013824	86.0
128.045044	6331.820801
129.202148	38.0
137.069962	38.0
138.040726	134.0
161.593079	54.0
165.009033	63.0
168.999313	84.0
169.005447	64.0
170.023788	36.0
178.058487	48.0
182.056366	12.0
182.062729	103.0
187.076935	109.0
197.073715	91.0
200.047867	2164.0
200.657303	26.0
201.784622	15.0
216.068817	97.0
222.052124	919.32074
222.058258	133.67926
223.050293	71.0
223.167603	21.0
223.507935	23.0
224.196457	25.0
240.061615	33.0
246.043381	92.0
246.055176	1259.0
251.010162	52.0
267.070007	321.424164
267.076996	319.0
272.067505	222.0
277.027618	94.0
278.016632	86.0
288.097931	212.0
290.10791	84.0
293.098328	11.0
294.052368	163.0
318.077789	95.0
321.06485	546.0
321.166473	33.0
321.174896	55.0
323.049408	117.0
339.074432	254.0
385.071899	118.0
385.087311	104.0
403.079376	92.0
982.575684	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228822
PEPMASS=531.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL13929257 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(c1ccccc1)S(=O)(=O)Cc1ccccc1)N1CCC(NC(=O)Cc2ccc(C#N)cc2)CC1
INCHI=InChI=1S/C30H34N4O3S/c1-24(22-34(29-10-6-3-7-11-29)38(36,37)23-27-8-4-2-5-9-27)33-18-16-28(17-19-33)32-30(35)20-25-12-14-26(21-31)15-13-25/h2-15,24,28H,16-20,22-23H2,1H3,(H,32,35)
INCHIAUX=SGOUGBWRPWPQJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228822
SCANS=17339
43.053989	116.529991
43.586994	32.857212
44.050457	82.747803
47.28194	19.707731
55.054813	233.435806
56.049629	1656.496826
58.065281	3111.989014
65.038879	191.09938
67.053902	309.859314
67.603981	15.416168
68.048843	155.331711
69.071205	169.883926
70.065262	2413.061279
72.080574	803.604492
79.055229	145.928055
81.070198	116.145241
82.065254	753.42926
84.080505	441.047302
91.030624	56.633015
91.054138	21507.945312
91.062492	246.505722
91.648544	20.352787
93.070549	43.942104
94.06456	77.568565
95.085945	239.239716
96.080956	65.063545
106.065239	441.701782
110.096992	1489.677612
110.104889	99.43763
116.049034	455.274689
118.064148	362.764191
119.0849	173.11499
124.112236	1676.965332
124.124748	72.595757
127.123245	544.731995
128.103821	38.936142
130.063461	76.380501
132.080994	350.254395
133.087372	425.271973
134.096497	465.886017
141.138519	159.55983
145.448486	15.521878
146.0952	317.132416
183.103775	169.895309
213.102554	2341.36084
213.114731	59.787647
213.120865	45.94973
215.153198	565.674316
224.143265	3119.995361
227.118134	912.868286
244.141113	206.34938
244.148987	110.770073
270.113129	38.539619
270.160004	25376.527344
270.174225	67.899437
270.180511	222.551895
270.189972	18.135109
271.147858	51.40332
271.326477	12.692903
271.464996	20.630413
272.3508	10.728993
284.175903	7819.768066
284.193726	72.797447
285.196564	59.985317
334.190857	60.066685
371.178528	48.334255
375.217834	49.961987
376.217285	51.86401
467.283478	55.564369
468.282593	74.551384
531.243042	682.376892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228823
PEPMASS=418.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H27N5O5/c1-3-4-5-6-7-15(26)29-9-13-17(27)18(28)20(10-21,30-13)14-8-12(2)16-19(22)23-11-24-25(14)16/h8,11,13,17-18,27-28H,3-7,9H2,1-2H3,(H2,22,23,24)
INCHIAUX=NDAKTCAZYIEUPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228823
SCANS=17340
39.023693	214.295746
41.038895	216.088715
43.017769	82.431854
43.024109	19.025358
43.029259	120.297241
43.05442	689.52655
43.058403	108.108719
45.045391	601.913208
55.05402	62.611057
57.033783	162.577393
57.045151	61.124218
57.069736	587.04126
73.028023	64.616112
77.03875	48.36689
78.034477	36.77861
80.048378	15.644246
83.083916	32.295841
85.028015	196.856049
85.100586	540.747253
89.059555	125.091537
90.03315	103.130562
92.049133	208.004105
95.085022	186.591171
104.049576	61.362846
105.045853	123.224808
106.064957	89.991173
107.060493	101.551155
108.053963	16.092888
113.095718	701.621826
117.045174	237.884857
119.059921	582.193176
122.072281	109.488052
131.106842	36.736607
132.054443	161.927139
133.040024	495.789154
133.073792	62.147476
134.069855	213.2939
143.064438	50.245262
144.055801	456.808929
146.07196	204.547775
147.054413	90.441887
148.07428	767.033691
149.081833	926.706726
150.065262	60.256992
159.062241	73.74456
159.067429	61.895531
160.049316	149.678116
160.076752	19.349865
161.082123	7434.540527
161.092026	54.88377
161.102005	43.627159
162.065231	41.491261
164.697372	17.185091
170.058884	57.390766
172.051941	98.523781
173.070328	48.895035
175.061234	241.837769
176.093018	28.447704
177.078476	837.643372
186.077805	598.688477
187.059937	55.09016
188.092361	461.148407
189.077301	4857.521484
189.086502	81.320549
190.623886	27.447765
191.093918	77.416779
200.091705	55.416649
202.070877	378.306091
204.088394	173.125565
205.073502	165.456726
214.071518	34.513512
215.092422	272.02002
216.087967	9186.631836
216.101288	98.865479
217.082809	55.941395
217.250504	17.222233
228.085678	68.776665
242.102737	45.813488
243.087646	345.28363
261.092865	51.694706
261.099792	166.949112
279.10675	83.593185
288.110352	21.866587
306.117096	186.218048
306.125824	156.911285
391.197479	98.210869
403.1008	17.785982
418.126129	94.472298
418.207397	173.314056
418.2211	77.835579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228824
PEPMASS=405.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cn(C2(C#N)OC(COC(=O)CCCCCC)C(O)C2O)c(=O)nc1N
INCHI=InChI=1S/C19H24N4O6/c1-3-5-6-7-8-14(24)28-10-13-15(25)16(26)19(11-20,29-13)23-9-12(4-2)17(21)22-18(23)27/h2,9,13,15-16,25-26H,3,5-8,10H2,1H3,(H2,21,22,27)
INCHIAUX=BBXJPIZHJPRABV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228824
SCANS=17341
41.039616	53.873947
43.053989	38.739197
57.070248	48.702126
66.033661	250.952255
67.052879	47.151649
68.0485	223.283936
69.008163	52.106529
69.069496	37.323105
71.024437	95.457535
81.044914	311.031128
81.068985	15.229894
85.100716	71.0149
87.301514	23.126137
91.030075	57.336071
92.011421	37.43618
93.045364	963.019836
94.029472	28.837975
96.00602	128.100586
103.056473	39.956612
108.054993	104.708809
108.785156	22.502737
108.878349	14.327665
109.039459	1581.316895
118.04007	382.575439
119.024658	185.169525
122.019814	16.898373
131.106537	28.187811
134.334152	22.655733
135.801529	16.130053
135.888336	19.388842
136.050415	9140.389648
136.063171	66.307106
137.549072	14.005638
151.056015	39.412582
152.944092	15.266926
167.140106	28.880428
177.073364	26.413473
406.183868	36.737453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228825
PEPMASS=426.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Doravirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
INCHI=InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28)
INCHIAUX=ZIAOVIPSKUPPQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228825
SCANS=17342
21.828957	29.933638
53.001713	15.477962
55.017639	162.110352
55.029305	2445.719482
55.84911	20.209377
56.049923	170.671097
58.028759	756.717285
85.040703	12.736146
101.478302	20.369232
107.010582	138.937515
112.050529	13107.086914
112.062202	136.585526
112.068047	50.857765
113.046043	202.694611
113.23835	21.041922
114.015297	54.202
142.009613	319.372101
150.01416	93.045448
162.017471	53.834671
163.023743	34.067192
185.992157	27.717514
204.047409	26.639698
260.036224	95.169617
295.008514	121.347878
297.0047	62.448582
315.014771	5264.945801
316.919983	13.223018
316.999451	29.889023
426.059021	38.140236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228827
PEPMASS=376.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Brequinar [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
INCHI=InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
INCHIAUX=PHEZJEYUWHETKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228827
SCANS=17344
43.018501	61.515968
75.023293	44.869057
77.040062	66.637321
101.037148	143.360016
102.042336	62.677017
103.053947	142.133667
107.029411	61.94186
109.044884	112.890182
110.041176	209.85463
113.036964	66.442146
115.053581	24.086626
119.049049	30.406279
121.04496	1586.485962
128.049957	721.010376
133.044769	3472.120117
133.059235	78.34436
134.040054	3537.059814
134.049408	139.654968
134.055527	72.54673
138.035583	37.777981
140.049988	1386.26416
148.018982	100.859238
148.055466	2076.389893
148.065613	37.878052
148.083878	11.536741
149.038956	215.887222
149.054474	20.168716
151.054977	81.623383
152.051102	31.31978
158.040024	3021.197021
158.059982	81.475021
160.055374	2537.343506
160.067307	15.68811
161.039658	104.219429
165.070236	48.025364
169.041763	34.1264
170.052933	152.177551
171.059769	409.130951
171.077042	31.131121
176.051544	433.592865
183.058456	48.001526
186.034485	131.796402
191.083832	27.426878
196.069595	73.658379
199.055008	136.494019
204.048477	190.531693
204.072968	21.060432
235.077271	69.234108
275.477875	43.157772
310.104309	100.813553
311.109375	25.528023
316.092102	33.05735
329.092255	23.876049
329.101776	196.541397
329.108429	70.700417
330.10025	20.326042
332.12381	571.621216
348.118286	563.433716
349.125397	35.734993
358.106384	111.007187
375.354767	10.025941
375.863708	43.106327
375.875732	37.624763
375.900909	26.141541
375.969666	29.24008
376.091827	63.632221
376.11499	38643.628906
376.134369	44.430801
376.138885	353.550476
376.185089	23.818766
376.302399	12.053013
377.091217	17.872768
377.342468	18.429399
377.510071	14.177361
377.798492	10.82477
377.832306	29.56464
377.958893	11.548094
378.327301	15.969373
378.38385	12.845575
378.639099	10.303478
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228829
PEPMASS=530.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24)
INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228829
SCANS=17346
32.078991	19.445023
41.038857	245.347168
43.030617	43.027397
43.054306	1055.874023
45.033253	46.331184
45.044991	86.008621
55.018299	37.18845
57.03347	35.311901
57.069988	497.341858
69.069	97.367897
69.076637	29.997059
71.873428	14.685305
73.028587	50.912762
75.045059	48.260368
85.028046	106.996567
85.101265	835.872986
89.059525	206.438721
95.086418	193.512894
103.029739	48.73394
103.075821	20.904182
104.036377	113.99276
107.047516	40.396778
113.096252	880.824951
130.039001	42.798847
131.046341	294.001892
131.106293	117.900063
133.050049	43.564449
145.052155	20.841309
146.057724	198.335022
160.064529	25.32246
170.047318	25.025532
172.061813	407.732544
172.081726	29.518393
174.054062	57.652645
184.062363	42.773853
188.054001	23.361197
201.065231	319.11557
203.127716	41.785469
226.072296	45.39431
259.955658	114.189301
260.965759	43.017281
272.96286	1919.320312
273.973785	38.029678
286.938568	38.546509
286.944092	46.770557
288.956055	52.847607
288.961395	36.303131
297.960632	108.523972
298.940491	15.684491
299.971588	116.317039
300.958038	1863.056885
301.956268	70.225945
313.951385	56.357506
325.952209	22.01972
327.942291	22.775234
327.955353	123.331116
327.968842	6530.729492
327.987488	53.306946
328.962799	57.147663
342.970184	84.470383
354.966431	63.200459
354.972229	131.557831
369.978638	30.485725
372.970886	60.690842
372.980438	87.953888
390.993286	101.319374
399.993225	47.887363
417.999908	122.978149
456.837433	13.305659
503.078033	25.452019
530.090515	102.634872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228830
PEPMASS=552.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(I)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C19H24IN5O5/c1-2-3-4-5-6-14(26)29-8-12-16(27)17(28)19(9-21,30-12)13-7-11(20)15-18(22)23-10-24-25(13)15/h7,10,12,16-17,27-28H,2-6,8H2,1H3,(H2,22,23,24)
INCHIAUX=RROMPAUEIXTERN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228830
SCANS=17347
228.065674	14.786767
260.962738	21.151617
286.944916	105.648331
306.306427	12.587091
316.954742	52.401749
318.836182	10.861037
338.93808	55.686417
354.957184	34.377819
354.96817	167.063522
354.9935	13.16255
372.975952	23.742027
376.951813	49.943909
504.082153	24.918026
525.05835	34.240509
525.070129	21.217117
626.016235	24.469707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228831
PEPMASS=341.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Talviraline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc2c(cc1)N=C(S)C(CSC)N2C(=O)OC(C)C
INCHI=InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)
INCHIAUX=GWKIPRVERALPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228831
SCANS=17348
39.023956	335.61084
41.03936	359.556335
43.054546	783.832581
58.994926	252.865463
61.01083	438.970428
77.038628	1476.81665
92.025421	156.642044
95.049973	140.090317
102.0327	147.997696
107.037758	239.908539
107.048676	171.135803
117.02108	1043.467407
123.012245	129.261993
130.039825	251.922409
130.052536	143.060822
132.043381	115.220688
132.067917	201.54744
133.052612	229.956772
145.076767	67.787659
146.058151	171.553894
148.063034	496.870483
148.076141	550.229797
151.007935	545.058105
151.032913	321.08844
158.048538	296.783875
159.054993	1791.534668
162.077133	300.90271
163.087891	586.024719
164.040009	757.413635
166.032104	389.945129
173.070511	4175.394531
173.085037	86.384048
175.086304	1165.593018
178.017563	320.6474
192.035339	2970.860596
206.051727	356.727142
207.058502	10665.822266
207.0746	149.580338
209.052963	71.989746
222.08223	328.24884
238.041962	206.041428
251.049683	35.365726
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228832
PEPMASS=418.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ZSTK474 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
INCHI=InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
INCHIAUX=HGVNLRPZOWWDKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228832
SCANS=17349
38.089302	11.0
41.039215	192.0
42.032654	94.0
43.053818	340.0
44.049286	219.0
55.055859	93.0
67.027672	110.0
67.734169	12.0
68.023766	1442.902466
68.047729	156.320831
68.052139	155.679169
68.056412	104.0
69.043869	300.0
71.049667	250.0
72.044685	518.0
72.506279	108.0
83.043686	75.0
83.057999	55.0
83.202629	11.0
84.044273	154.0
88.074089	86.0
93.983406	103.0
94.039627	4003.0
96.054779	224.0
97.040504	243.0
101.332794	15.0
111.05542	250.0
113.070923	83.0
113.624397	11.0
120.861359	133.0
137.329361	50.0
137.778824	86.0
137.970612	27.0
137.994598	57.0
138.065811	9962.163086
138.079285	192.0
138.109009	33.0
138.149628	11.0
138.605972	66.0
139.059357	97.0
150.057083	98.0
165.077637	89.0
174.098755	64.0
222.956482	86.0
226.726898	11.0
250.115158	122.0
250.132019	445.814178
262.090973	83.0
288.934723	26.0
328.133575	66.0
345.239075	62.0
368.192841	77.0
375.153961	138.0
375.251312	27.0
398.175476	400.0
399.043884	13.0
399.181885	174.0
418.145111	76.0
418.180237	4935.895996
418.214874	90.0
419.11557	40.0
419.166626	173.0
419.746033	84.0
419.964874	58.0
419.987396	35.0
421.430634	59.0
424.39566	37.0
588.648315	11.0
688.013977	11.0
1005.412537	11.0
1088.30896	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228833
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSX-122 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1
INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228833
SCANS=17350
79.03009	102.0
81.044983	84.0
93.072098	129.0
103.053925	63.0
106.040833	13.0
106.045685	87.0
108.057442	89.0
198.09848	205.0
198.103714	197.0
214.863129	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228834
PEPMASS=350.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silmitasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1
INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228834
SCANS=17351
92.049133	50.967419
127.018959	84.237503
140.049194	97.351952
152.049362	272.618896
177.05661	37.299198
179.059723	247.860168
223.04982	370.324127
241.060974	102.843559
314.090363	236.254807
350.069519	3219.90918
350.082581	149.022614
351.061157	48.601353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228835
PEPMASS=445.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3115364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3c4ccccc4n[nH]3)c2=O)cc(Cl)c1
INCHI=InChI=1S/C21H12ClF3N4O2/c22-13-7-12(10-26)8-14(9-13)31-19-16(21(23,24)25)5-6-29(20(19)30)11-18-15-3-1-2-4-17(15)27-28-18/h1-9H,11H2,(H,27,28)
INCHIAUX=MHFWLMIUMATRAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228835
SCANS=17352
21.619413	77.0
25.684591	91.0
25.802532	36.0
54.2258	118.0
59.368683	82.0
64.547531	104.0
69.339996	124.0
77.038033	2137.0
77.613724	21.0
83.589935	129.0
95.047699	259.0
102.032867	86.0
102.044838	175.0
103.053993	764.0
103.598328	22.0
103.983948	122.0
104.049576	5744.0
104.059235	93.0
104.067245	25.0
104.934242	11.0
105.04528	156.0
105.069427	28.0
105.956741	39.0
111.138664	95.0
113.060959	120.0
116.688477	102.0
118.271637	141.0
119.170074	109.0
123.060745	143.0
129.050507	80.0
130.81572	127.0
130.964859	12.0
130.975647	87.0
130.999023	40.0
131.013397	93.0
131.02478	216.0
131.039734	245.216415
131.060287	117536.0
131.074188	1510.0
131.119492	16.0
131.173447	54.0
131.211227	46.0
131.39299	160.0
131.400055	97.0
131.551468	48.0
131.609116	54.0
131.639343	35.0
131.67038	39.0
131.704636	22.0
131.719055	53.0
131.756912	49.0
131.773132	36.0
131.78215	65.0
131.816406	23.0
131.832642	12.0
131.971527	64.0
131.993179	38.0
132.013031	16.0
132.056839	1079.0
132.177292	22.0
132.203949	67.0
132.219421	29.0
132.22197	33.0
132.294693	12.0
132.30011	41.0
132.338058	29.0
132.366959	38.0
132.455521	29.0
132.477203	49.0
132.495285	27.0
132.529633	11.0
132.744888	26.0
132.795563	22.0
132.833572	11.0
132.905991	26.0
133.116104	46.0
133.223038	39.0
133.262924	28.0
133.954605	14.0
134.005508	13.0
134.806686	44.0
134.972672	53.0
135.769409	33.0
144.966064	54.0
155.26152	26.0
191.996063	94.0
315.01535	99.0
317.00882	95.0
327.016632	27.0
1231.206421	88.0
1264.427246	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228836
PEPMASS=348.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480383 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24)
INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228836
SCANS=17353
51.022324	155.515747
77.038094	1585.225464
79.053886	3626.019531
95.024284	281.730865
103.05455	3030.455811
105.069641	52965.097656
105.081596	446.197144
105.714088	27.764349
105.72834	44.312031
106.213203	24.330717
112.050461	1553.671021
216.113342	27077.861328
217.136383	45.219818
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228837
PEPMASS=370.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480383 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24)
INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228837
SCANS=17354
59.049633	110.0
61.568188	11.0
82.067635	74.0
219.44104	11.0
238.094513	834.0
239.103867	104.0
814.803711	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228838
PEPMASS=376.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LML134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228838
SCANS=17355
38.015316	108.841194
42.033871	1178.578369
43.028996	380.793427
44.049084	50.246429
52.017925	188.994125
53.040257	428.465973
54.033688	179.068481
55.017498	78.357803
55.054367	18129.492188
56.049736	630.158752
59.062828	175.766174
65.038048	176.419373
66.035011	289.759338
67.041855	143.812988
67.054207	1017.247253
68.04985	1459.026001
69.044739	168.862427
70.027794	137.158859
70.065842	511.919586
79.053894	286.230011
79.062767	101.518478
80.012993	1546.289062
80.048737	524.916565
81.057053	1055.970825
82.028854	347.786499
82.064812	1701.30542
83.059456	314.641602
84.044014	137.574539
84.056702	112.164406
84.068611	282.665344
84.080055	598.733215
85.075783	330.216278
85.082458	120.712158
86.096344	102.253059
87.091507	1196.026733
93.045341	308.645111
93.057083	563.784363
94.028961	606.833252
94.064789	755.460632
96.044952	2056.843262
96.055054	151.440323
96.080246	1173.92981
97.039932	2906.942383
98.09626	452.1315
99.091568	703.242798
104.048576	137.55365
106.065521	443.147156
107.061073	551.561707
108.055687	751.194519
108.069511	120.579102
108.080452	221.768478
109.039864	1480.908325
110.059364	161.04155
110.071663	1454.87439
111.040657	127.441055
111.055183	14618.407227
111.065277	252.885498
112.066391	62.329494
113.106544	225.166763
120.044373	435.180023
120.080711	443.988403
121.042068	518.879944
121.051399	1290.739624
121.084656	60.007637
122.064072	101.729614
122.071732	235.648849
122.09816	206.013779
123.055374	244.176804
123.092026	61.353825
126.067101	354.526215
132.044083	141.556458
132.069351	89.262627
133.077499	307.762054
134.059662	570.035095
135.054703	1393.764893
135.090897	279.98996
136.050308	3167.51123
136.062256	240.226562
136.085556	317.253326
137.069885	368.880768
138.052444	142.836517
138.066254	138156.84375
138.080597	1300.857544
138.227951	55.435596
138.407364	112.856102
138.414749	73.912292
138.901489	54.927547
138.963531	69.22879
141.13829	5915.69043
147.054901	141.287033
148.062988	259.156555
148.074951	226.181732
149.07132	126.586517
149.082474	617.83783
149.093628	82.246712
150.064575	438.282196
150.089661	445.015778
150.103317	193.967941
151.073944	367.745209
151.08786	147.030624
153.138474	332.949493
161.070374	617.559875
162.079742	217.94191
163.086044	1048.99353
164.081863	11216.226562
164.094025	465.487152
164.117325	90.444771
167.118668	263.814758
176.084793	66.099121
177.089905	657.950745
177.098038	121.9683
178.094025	111.927979
185.128235	1769.683472
190.098358	593.586487
192.113495	63713.144531
192.130157	420.228668
194.036758	46.329205
194.112823	58.944649
376.234772	1232.269775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228839
PEPMASS=282.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16)
INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228839
SCANS=17356
39.021877	41.314461
39.023155	186.243851
40.018208	36.943993
41.03883	508.287048
43.028816	203.70047
43.054455	901.108337
43.05814	49.622078
45.034115	123.069344
53.013638	67.448341
54.021759	224.081909
55.028839	1258.470947
55.053997	159.839539
56.012894	48.36898
57.045368	41.402584
58.065311	62.521004
59.048916	202.463791
66.020508	91.027313
66.03389	52.913818
67.029305	653.313293
68.024109	273.276031
68.049103	110.533661
69.043938	47.691868
70.029129	49.012959
70.06546	105.367935
73.067009	61.482594
80.024132	1010.732117
81.03231	1028.623779
81.04425	134.84903
82.05217	57.203552
92.024971	339.358002
92.033386	42.314285
93.030853	381.575592
93.044815	328.630829
94.039551	1618.03418
94.057045	42.599388
95.025581	58.469875
95.036011	181.039963
95.059952	66.478363
97.050705	250.801941
98.035233	85.038857
103.02935	113.284546
107.03479	1184.805298
107.040833	34.791328
108.018539	111.413971
108.042725	3607.244141
108.056137	140.135132
109.039192	127.252029
109.0625	83.851822
110.034615	242.390182
110.057861	83.080307
118.038979	39.715252
119.035179	862.750122
120.042892	982.958191
120.055305	411.671509
120.070045	21.745886
121.050438	316.299713
122.035927	84.219666
123.031128	46.121758
123.054718	217.781281
124.038574	115.699852
132.054535	41.036861
134.045746	1848.793213
134.060089	70.033958
135.0289	129.186523
135.0336	32.663361
135.043137	31.24052
135.053955	8402.487305
135.065964	304.968811
135.691513	11.108637
136.046188	44.224579
136.051956	259.068085
137.04454	381.479156
137.080475	37.588749
145.052582	87.463852
147.053528	722.805542
150.065781	67.620422
151.049088	790.207703
152.05658	5182.328125
152.067383	41.168633
153.063782	52.453064
162.076813	566.110168
163.046799	58.312599
164.056503	3163.639648
164.072403	73.262146
165.076599	322.881714
174.077362	118.605507
176.067444	50.707867
177.100708	238.831741
192.087219	2352.782227
194.106262	23.404133
204.086929	68.528526
210.098587	1832.485596
210.917511	13.452659
222.098526	2364.287354
223.093933	36.074757
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228840
PEPMASS=452.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2
INCHI=InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(31-10(4)27)13(30-9(3)26)11(32-17)5-29-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)
INCHIAUX=VAOWFBIAKCKHTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228840
SCANS=17357
37.007607	41.533607
38.002449	78.987831
39.022972	401.982727
39.024975	126.652718
41.038548	777.067688
43.018013	3608.0271
61.02758	94.03891
69.03347	6827.899902
69.042091	22.105085
69.536713	10.816951
85.028656	663.169861
96.797256	29.576502
96.95195	37.074093
96.980217	127.255615
96.988815	26.941471
97.017761	130.003113
97.028511	114119.054688
97.040352	2195.176758
97.109291	11.892565
97.313667	243.067825
97.319786	222.927582
97.577019	19.363144
97.639084	22.989355
97.672119	36.11079
97.680389	28.130814
97.734253	19.828238
97.758705	48.403732
97.771172	36.885204
97.784645	70.128403
97.886398	18.945045
97.95343	30.285213
98.098045	32.69265
98.126289	15.37989
98.189743	28.616959
98.381523	14.845435
98.784531	29.945786
99.040703	62.966625
111.042702	37.620041
115.03775	379.315552
127.040924	194.782547
135.027542	350.811646
139.039078	14903.21582
139.053284	149.942123
152.057053	1461.55127
152.068939	44.467369
157.049225	1107.030151
176.054825	75.383751
194.066742	965.350769
194.079941	28.234056
259.080658	739.735962
259.102631	17.829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228841
PEPMASS=421.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228841
SCANS=17358
43.054951	133.695236
57.069443	119.479385
133.049805	66.184219
147.067001	93.278046
240.07756	23.61791
241.086929	169.95311
268.099823	855.584167
295.109009	176.987946
311.164673	95.043465
336.154175	66.053391
338.175354	366.495483
350.165009	79.635307
351.172577	2976.267822
352.169739	89.626923
365.190063	335.985474
405.218475	79.021652
406.213715	64.344276
406.229797	343.245697
421.232452	89.879807
421.251068	19311.621094
421.27655	134.593689
421.292694	12.3269
422.153381	22.395941
422.371521	19.252552
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228843
PEPMASS=440.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228843
SCANS=17360
440.213867	18.550829
440.230042	384.371429
440.235626	49.7346
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228844
PEPMASS=418.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228844
SCANS=17361
44.013298	34.764275
55.017281	110.951416
55.054367	905.279114
55.061405	43.579643
56.049721	367.191803
69.070831	85.587463
70.064949	200.459335
72.081093	144.689713
77.037804	48.64344
82.064339	33.727058
84.080803	1717.46228
84.0924	18.996025
91.054306	234.711609
93.060776	45.866116
94.065521	193.498459
95.048828	69.376572
96.081444	101.085678
97.089432	89.460518
98.059868	582.154297
98.067932	45.778008
98.096367	2694.968018
98.104393	42.630451
106.063751	81.106422
107.074203	23.808968
108.056595	19.868814
110.094688	41.090096
117.056923	47.274239
118.065331	639.056213
119.07325	245.211166
120.044807	1538.628052
121.044769	76.717552
121.059807	97.556526
122.063736	40.821579
123.069199	54.87925
127.05426	6375.606445
127.066452	88.74295
128.08812	40.666313
129.069336	1151.132202
133.050247	76.674553
134.059021	222.265656
141.069672	63.679218
145.065079	1673.674561
147.102798	55.21291
148.075287	133.103973
150.091248	2065.050049
155.010788	41.234543
155.048798	32880.894531
155.06105	1565.601929
155.076569	28.46339
155.74527	11.877702
155.80719	27.21911
155.921463	20.818037
155.934219	11.812192
156.033539	30.297356
156.15834	13.22768
156.501831	12.265219
157.078079	11.543186
161.084351	103.274429
162.090332	71.569107
163.086777	67.288429
164.10704	93.9468
172.075378	323.434326
178.121552	137.308182
190.109955	747.188904
193.132553	1538.421631
205.131989	92.011177
226.122925	8649.583008
227.137665	28.45742
243.147446	37.238186
245.16597	159.102844
247.180298	4891.10498
248.176224	108.723595
255.142853	30.935925
255.149689	114.85849
262.193848	50.712914
269.149933	19.628698
269.165131	673.27301
269.173859	28.448298
389.210022	39.012772
398.211304	33.977745
416.23172	61.425476
418.232758	201.502533
418.248169	9097.874023
418.277069	103.600571
418.320435	28.222429
419.272919	37.71685
420.263123	22.350561
420.679932	15.697521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228846
PEPMASS=450.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605439 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N
INCHI=InChI=1S/C24H23N3O6/c1-15-13-27(24(30)26-21(15)25)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H2,25,26,30)
INCHIAUX=NCTJUBXGPJXNME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228846
SCANS=17363
51.023277	85.538307
53.038555	1754.970093
53.043228	57.940475
71.023033	43.000179
77.038025	178.339478
81.033478	26395.953125
81.043365	403.610718
81.107834	12.373207
81.627945	15.117501
82.028687	110.923019
82.044853	76.189377
83.060249	1940.557129
105.03389	871.97998
108.055634	2387.085449
109.03968	2967.812256
109.052124	24.949804
109.589943	10.625518
110.036377	69.053619
125.790222	27.226841
125.954544	72.980392
125.961922	42.117344
125.988297	32.739601
126.006088	20.945801
126.023376	31.283861
126.033073	53.438145
126.04187	10.379496
126.053848	137.310471
126.066399	93517.953125
126.079308	1179.942749
126.086243	28.820684
126.162865	27.036795
126.195786	18.07399
126.266075	32.77314
126.271873	16.394547
126.392441	153.322388
126.399712	78.034966
126.535301	15.785161
126.628822	14.304172
126.66066	13.552495
126.692787	27.502815
126.717293	17.37097
126.73053	19.889326
126.73764	14.682796
126.761162	10.490741
126.768333	22.551907
126.80172	27.684841
126.817184	14.721138
126.863998	26.06934
126.892471	29.06184
126.90773	13.785108
126.996414	17.73274
127.012024	15.618313
127.024536	27.731726
127.061943	265.251862
127.201485	16.346651
127.303093	23.709015
127.653809	17.509956
127.764488	13.208045
127.99559	12.840922
128.152603	10.431124
140.068466	61.757145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228847
PEPMASS=552.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6885494 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)
INCHIAUX=XMBLVFBRAADPJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228847
SCANS=17364
121.062981	11.310243
134.032639	380.443512
195.080078	59.148514
225.091965	52.944565
232.067291	34.922104
248.063583	135.60051
303.138153	3069.365967
304.145599	39.784187
304.155365	33.240631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228848
PEPMASS=530.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6885494 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)
INCHIAUX=XMBLVFBRAADPJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228848
SCANS=17365
67.028992	42.600674
69.04583	144.698257
91.053421	52.37743
94.039749	223.248291
95.023766	369.904388
111.978065	45.548912
112.050598	28378.060547
112.063034	139.898361
112.584846	11.038275
112.781738	23.78587
112.839798	24.293463
112.984169	29.433493
113.047539	226.135773
113.993065	18.838306
121.065887	112.214394
145.065094	78.749474
152.062454	123.116486
153.066574	70.48484
165.069962	241.03508
167.085556	19.678404
180.055817	112.470566
182.073074	75.671967
193.078262	39.784473
195.080688	1952.190552
195.09079	36.327381
195.100967	47.193665
202.075806	50.36623
210.066635	70.35675
225.092499	505.144257
258.105804	30.515289
271.11087	43.824837
288.113098	113.943726
302.918518	17.981503
303.059296	24.554186
303.090729	27.691301
303.12265	98.328613
303.138	32367.951172
303.160034	213.059708
303.876007	12.410759
304.129395	31.878195
304.325073	19.232025
304.395203	12.942526
304.540894	13.383453
304.966644	15.204277
305.40451	21.79772
305.843964	24.970728
305.881561	16.000259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228849
PEPMASS=303.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228849
SCANS=17366
39.023689	140.833023
41.038738	95.578728
59.049118	365.970642
69.034134	359.424561
77.038673	241.285965
79.054268	331.601257
83.050331	119.603653
91.054192	3376.771484
96.08065	233.874298
103.054291	130.077301
104.047363	61.450829
106.028336	98.34639
106.06398	75.447014
115.054306	653.685791
117.067848	344.381836
122.058083	64.068817
128.061798	167.449692
128.067719	96.086555
129.069168	631.522705
130.065292	73.844666
131.04921	102.221222
131.085114	65.545982
132.080353	848.769531
139.050156	82.294472
141.070068	277.578094
142.066635	90.57724
143.048401	39.065514
143.07309	127.930252
143.083817	256.536224
144.05452	161.439774
154.078491	70.488754
157.100952	184.907776
158.060562	223.593796
167.078064	176.625153
170.098923	111.334785
174.127136	155.48291
186.055466	578.465088
186.091324	266.009033
186.128159	162.865067
200.107849	209.16687
202.123428	70.87645
203.081131	110.570442
214.121536	305.411957
215.081573	232.628555
228.101959	90.780098
228.119675	27.264051
229.097458	362.379242
229.133972	182.965454
243.115616	75.520981
245.128021	4644.834473
245.146515	63.164101
257.128448	634.885559
273.159424	729.021973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228850
PEPMASS=593.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H21F2N8O7P3/c1-12-10-28(18(30)22-17(12)29)16-9-14(23-24-21)15(34-16)11-33-36(19)25-37(20,35-13-5-3-2-4-6-13)27-38(26-36)31-7-8-32-38/h2-6,10,14-16H,7-9,11H2,1H3,(H,22,29,30)
INCHIAUX=CXVLEFXYPDSUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228850
SCANS=17367
53.038422	130.221863
81.033615	2933.219238
96.044937	182.0
250.094589	184.148392
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228851
PEPMASS=615.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H21F2N8O7P3/c1-12-10-28(18(30)22-17(12)29)16-9-14(23-24-21)15(34-16)11-33-36(19)25-37(20,35-13-5-3-2-4-6-13)27-38(26-36)31-7-8-32-38/h2-6,10,14-16H,7-9,11H2,1H3,(H,22,29,30)
INCHIAUX=CXVLEFXYPDSUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228851
SCANS=17368
96.043427	220.206238
149.032654	346.392029
365.975098	514.813049
461.013123	382.650208
615.050598	71.03437
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228852
PEPMASS=701.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228852
SCANS=17369
203.066849	289.844696
338.933228	205.821014
380.945068	154.420593
380.966339	85.139183
458.989471	87.277092
502.011139	94.889465
593.060791	98.736931
593.071167	31.077429
610.071594	159.877808
701.12323	2086.061279
701.18457	26.43475
701.363281	61.934826
703.131226	309.979492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228853
PEPMASS=679.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228853
SCANS=17370
45.045837	123.713539
52.01841	36.773987
65.038811	194.679733
79.055756	31.876627
80.036964	352.419342
85.028572	63.033901
90.89994	70.865685
91.041725	55.8009
91.054268	16631.714844
91.062943	125.03344
91.067169	78.783096
91.904625	24.894274
92.03698	643.23645
92.048576	29.273142
93.044739	101.665092
101.023949	65.203606
103.053543	57.236774
106.03878	97.839333
107.0476	1683.200195
108.046021	25.271236
115.053635	39.017967
117.033134	31.56489
117.068817	50.286201
131.050797	59.869038
134.048218	27.859421
134.058578	4552.229492
134.067825	73.091873
134.503113	32.615772
135.05484	44.799732
135.066925	118.081451
147.06636	89.902351
161.044601	120.104736
165.069611	58.613594
166.075531	97.125519
179.085342	29.852205
180.067734	42.524555
180.092026	37.859436
181.10173	490.259949
182.084061	47.066029
191.93013	123.48587
193.101944	62.136551
206.941925	21.250053
216.923019	28.130943
218.937149	29.365507
218.941666	66.810242
221.093704	31.817562
223.09259	26.84565
223.09787	111.732674
224.105728	338.194855
226.112717	37.014664
236.106094	58.700943
237.114136	35.2234
243.932495	25.629507
251.093506	268.707825
252.100693	344.17691
259.956604	65.802483
260.962921	9063.640625
260.97934	45.516453
261.952637	72.987854
262.539886	22.419317
272.964539	176.513138
281.105133	144.216537
282.115875	51.557587
286.93399	66.349846
286.942688	535.705811
290.118835	38.895397
300.116211	42.91198
304.952728	121.460922
305.103882	224.203583
314.15213	210.583344
316.953247	812.054138
317.951813	37.454987
317.970398	78.597771
321.132874	31.386715
323.118958	34.540771
327.161499	38.452869
328.95282	23.751778
330.965912	30.809919
330.970703	40.465088
334.96991	34.331142
340.955231	90.354385
341.958588	73.4963
343.158783	27.115627
351.008667	578.225342
351.014893	91.785172
354.148956	47.604191
354.95929	22.807566
358.961517	73.083801
363.010925	39.283623
370.967285	45.761463
379.005188	76.163307
388.973633	29.505287
391.001373	71.329437
394.999451	32.083889
396.002533	25.504961
407.003204	59.334488
409.00885	67.577049
409.019989	23.181862
441.059387	97.71875
479.022949	42.967018
480.025726	23.468102
481.034485	21.516764
679.02594	30.189705
679.056396	27.767017
679.114746	421.552246
679.140442	21729.771484
679.169739	66.003784
679.177063	100.612755
680.177856	72.437698
681.03064	44.584431
681.168945	32.147354
681.859375	25.111477
682.134094	41.494259
682.153687	46.494476
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228854
PEPMASS=661.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228854
SCANS=17371
57.033504	61.152222
83.048485	76.02771
91.054192	5780.182129
91.062271	72.285461
129.070129	92.211189
165.069611	65.678558
173.059158	45.910416
181.100311	96.855812
224.082733	82.443329
235.096832	86.823212
251.090866	122.454857
286.94101	134.421555
287.925995	76.4282
306.089111	261.364685
315.134033	27.836311
341.942322	59.75668
351.011658	66.779556
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228855
PEPMASS=403.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228855
SCANS=17372
27.716389	11.0
43.53249	11.0
66.04509	119.0
70.073006	122.0
74.766434	11.0
81.069023	112.0
89.640549	11.0
91.052795	99.0
99.081467	116.0
108.513428	56.0
119.082642	135.0
121.025505	118.0
125.098221	251.0
149.022629	260.0
384.178864	73.0
401.293701	99.0
403.281433	96.0
405.299408	81.0
466.706055	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228856
PEPMASS=443.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228856
SCANS=17373
59.048424	18.032969
69.070221	14.313804
71.085533	10.870498
77.037918	34.072041
81.06881	18.592236
93.069069	14.12882
95.085533	61.308048
97.100899	36.892342
107.084572	25.910692
109.100182	28.790058
121.100449	38.103424
123.118248	22.899683
171.0056	11.098978
183.099976	50.032425
275.112793	20.324556
301.138855	12.800432
301.14502	47.736626
313.104126	28.000385
331.110107	27.552063
385.287903	29.558304
441.320892	71.46862
443.243134	62.899216
443.301575	57.573494
443.335571	4564.064941
443.374054	14.390523
444.344147	18.382923
444.383362	20.985403
444.731445	12.162012
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228857
PEPMASS=293.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MSX-122 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1
INCHI=InChI=1S/C16H16N6/c1-7-17-15(18-8-1)21-11-13-3-5-14(6-4-13)12-22-16-19-9-2-10-20-16/h1-10H,11-12H2,(H,17,18,21)(H,19,20,22)
INCHIAUX=PXZXYRKDDXKDTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228857
SCANS=17374
38.890499	10.523143
77.038429	399.014008
79.029457	2614.721436
81.044243	178.001144
91.054123	738.041138
91.208763	27.643713
93.395096	10.476857
96.056152	497.672577
97.039528	320.025726
97.046455	112.351997
103.054688	783.108826
104.062485	165.0
106.039932	1047.093384
108.055885	1306.527832
118.06575	319.179718
119.072876	950.809326
128.050034	296.272278
133.063568	161.855713
143.070816	96.277718
171.090637	134.443954
183.080536	326.126007
197.093933	149.283142
198.102814	5280.057617
511.331329	10.476857
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228858
PEPMASS=445.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3115364 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(Oc2c(C(F)(F)F)ccn(Cc3c4ccccc4n[nH]3)c2=O)cc(Cl)c1
INCHI=InChI=1S/C21H12ClF3N4O2/c22-13-7-12(10-26)8-14(9-13)31-19-16(21(23,24)25)5-6-29(20(19)30)11-18-15-3-1-2-4-17(15)27-28-18/h1-9H,11H2,(H,27,28)
INCHIAUX=MHFWLMIUMATRAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228858
SCANS=17375
35.766678	100.0
38.209755	75.0
42.527096	11.0
50.01664	125.0
51.024685	146.0
51.777061	39.0
53.013756	109.0
54.888321	75.0
54.896469	50.0
54.911598	44.0
64.647354	11.0
73.670547	11.0
77.038422	3065.710449
77.050301	28.0
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120.721634	34.0
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131.040375	107.0
131.060547	109790.0
131.074661	1367.978882
131.159195	66.0
131.182449	57.0
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131.380402	39.0
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131.652374	12.0
131.672195	49.0
131.679413	22.0
131.688416	49.0
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131.751511	39.0
131.762329	28.0
131.794785	47.0
131.803802	34.0
131.829041	72.0
131.856094	66.0
131.929062	109.0
132.002213	16.0
132.032898	43.0
132.041916	22.0
132.088837	104.0
132.151855	90.0
132.191757	32.0
132.200775	14.0
132.220642	27.0
132.240387	56.0
132.253159	67.0
132.265793	29.0
132.274826	46.0
132.323608	35.0
132.379623	31.0
132.444687	27.0
132.458099	23.0
132.515839	22.0
132.661667	47.0
132.730423	76.0
132.737656	35.0
133.101624	27.0
133.302826	37.0
133.502365	52.0
133.747467	65.0
133.758362	59.0
135.147903	12.0
135.303146	11.0
141.473831	11.0
178.295364	20.0
195.098694	60.0
209.082443	117.0
245.774887	20.0
313.114136	75.0
315.016449	195.0
316.011139	126.0
347.097595	20.0
369.206146	94.0
416.749146	20.0
449.255463	62.0
644.623779	20.0
855.964661	20.0
1245.483521	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228859
PEPMASS=370.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480383 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24)
INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228859
SCANS=17376
21.30015	11.0
27.635553	11.0
32.966404	11.0
33.389786	11.0
35.588436	12.0
53.869129	11.0
59.16687	11.0
60.005829	11.0
65.143326	20.0
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88.27478	11.0
88.889725	11.0
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100.160027	11.0
105.265976	20.0
112.422287	11.0
118.736717	20.0
119.086105	131.0
132.533264	21.0
155.706039	11.0
175.196747	11.0
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183.525772	11.0
186.310791	11.0
188.805893	12.0
192.143982	11.0
205.870026	11.0
206.122498	11.0
212.832687	11.0
213.016037	11.0
238.094284	1293.0
239.368546	32.0
271.345184	11.0
289.191071	11.0
295.064514	11.0
296.674652	11.0
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423.781067	11.0
443.071686	11.0
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486.370972	11.0
497.392029	11.0
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515.131409	11.0
523.362854	11.0
557.816101	11.0
569.164795	11.0
574.603333	11.0
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670.917847	11.0
681.012024	20.0
710.557251	11.0
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725.370544	11.0
758.342346	11.0
759.172974	20.0
769.646973	11.0
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854.696899	11.0
870.398376	11.0
897.706848	11.0
903.683655	11.0
906.140503	11.0
909.093018	11.0
914.670532	11.0
916.990051	11.0
924.080688	11.0
943.797974	11.0
1006.967896	11.0
1027.787598	11.0
1057.546387	11.0
1075.560181	11.0
1084.355225	11.0
1087.667725	11.0
1173.995117	11.0
1189.739746	11.0
1239.65918	12.0
1260.181885	11.0
1290.852905	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228860
PEPMASS=348.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037480383 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(NCCc2ccccc2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C17H21N3O5/c21-10-12-14(22)15(23)16(25-12)20-9-7-13(19-17(20)24)18-8-6-11-4-2-1-3-5-11/h1-5,7,9,12,14-16,21-23H,6,8,10H2,(H,18,19,24)
INCHIAUX=SSTOCOHQPICFKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228860
SCANS=17377
51.023018	69.58873
69.045128	130.817047
73.029922	77.270485
77.039093	2369.467773
79.054443	3459.957764
79.06282	27.406279
94.039452	119.171967
95.025307	159.456299
103.025848	38.635983
103.054123	2714.832764
103.063316	19.540911
105.042526	170.822525
105.051765	142.641174
105.069733	40910.554688
105.082359	422.771271
105.368469	33.635143
105.604065	28.032143
105.642555	18.137907
105.800858	38.508091
112.050667	2614.485107
124.050751	322.615204
138.065918	51.486416
216.113083	23922.894531
216.130814	155.495178
216.14035	12.035243
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228861
PEPMASS=376.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=LML134 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O
INCHI=InChI=1S/C19H29N5O3/c1-21-18(25)6-5-17(20-21)23-9-7-16(8-10-23)27-19(26)24-13-11-22(12-14-24)15-3-2-4-15/h5-6,15-16H,2-4,7-14H2,1H3
INCHIAUX=BVUJMFFRMZRNAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228861
SCANS=17378
24.429386	30.198071
40.449547	27.182629
42.03426	1045.002075
43.029411	647.03302
43.043282	48.387218
44.050205	30.214113
53.026077	166.057526
53.042793	80.697525
54.034546	89.946632
54.936474	150.636871
55.018986	129.808456
55.054779	14765.548828
55.372391	32.881847
56.051033	89.847412
57.046127	122.070152
66.033813	358.525024
67.041428	473.12088
67.054916	754.524719
68.049698	1689.21521
69.070503	217.916885
70.065353	415.8237
79.053596	83.320976
80.013367	1552.824097
80.049347	521.649658
81.04509	419.064575
81.058014	1600.724854
82.028908	596.311096
83.073463	204.056641
84.08036	977.876038
86.097038	120.134506
87.091919	1145.374878
93.057144	698.859375
94.028206	201.65593
95.035759	295.569397
96.044487	1609.100342
96.081985	793.590027
96.09227	96.067947
97.039459	2571.839111
98.097237	281.542389
99.091713	1575.634033
103.055138	23.828243
106.065331	205.336502
107.061836	560.202637
108.055817	905.466858
109.03968	1136.201172
110.071228	2126.036621
111.05513	14615.582031
112.111923	137.945343
113.108299	95.457619
120.080582	541.233093
121.040176	668.637024
121.052193	1102.108887
122.072441	281.910461
126.065407	144.763855
129.043213	102.107529
133.074371	237.540527
134.060074	438.749664
135.055145	1626.712769
136.050644	2848.939941
136.087479	592.362183
137.962448	97.014175
138.010422	38.065601
138.038101	77.660454
138.066498	109531.4375
138.080841	1491.277954
138.137756	18.216459
138.245651	57.223202
138.408142	210.901642
138.709137	73.360466
139.062103	115.763794
139.093597	71.228851
139.119781	108.279343
139.137634	20.861477
139.315536	25.933266
140.694397	18.608511
141.029984	22.453951
141.13855	4348.549316
148.06395	227.572632
149.069473	61.37645
149.081589	331.222931
150.067688	330.989899
150.089294	181.89476
151.073059	496.154938
153.140427	96.528877
162.078613	52.82576
163.087219	1166.367188
163.111542	116.702477
164.082001	10906.066406
164.093628	170.718796
170.743835	32.504211
175.086578	95.988945
177.089172	556.697327
185.129166	1521.57019
190.097748	440.849548
192.099457	96.742821
192.113052	38276.210938
192.129501	233.02594
192.900177	43.186073
193.225342	17.079195
193.243805	55.621502
193.529144	15.830528
193.580185	12.881913
194.065109	11.32965
376.232422	314.005249
377.237915	96.440163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228862
PEPMASS=304.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16)
INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228862
SCANS=17379
32.474083	10.338067
82.413818	13.380671
281.697662	10.338067
400.985168	10.338067
424.570343	16.619329
535.854126	10.338067
1291.981689	10.661933
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228863
PEPMASS=282.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL8742523 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OCOCCCOn1cnc2cnc(N)nc21
INCHI=InChI=1S/C12H19N5O3/c1-9(2)19-8-18-4-3-5-20-17-7-15-10-6-14-12(13)16-11(10)17/h6-7,9H,3-5,8H2,1-2H3,(H2,13,14,16)
INCHIAUX=WCVAQTAWZONXTN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228863
SCANS=17380
31.637632	74.919197
41.03899	778.336914
43.029125	182.433823
43.054668	1051.844482
44.049965	115.410172
45.034103	114.777451
52.018997	161.598312
53.013485	186.985687
54.032917	80.098358
55.029671	1444.612793
59.049107	358.798004
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66.021454	227.989426
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67.029076	486.069366
68.02446	277.290985
73.063828	64.618141
78.035019	123.578194
80.024429	1056.497681
81.032333	1616.102295
82.515511	15.295065
84.623253	87.579369
92.022911	234.63353
93.044777	363.537384
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95.033058	91.163055
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107.035072	2096.630615
108.042992	3343.427979
108.055634	276.1633
110.031914	113.709496
119.035873	514.105957
120.043228	1014.474915
120.055763	659.100586
122.071396	34.58371
123.029724	96.319756
134.046494	1910.010254
134.058441	158.322678
135.031235	143.532806
135.040833	13.51927
135.054077	10021.793945
135.069901	73.300804
137.040207	150.036392
137.082901	114.071075
147.053497	507.61795
151.048203	1257.465698
152.056519	5941.889648
162.07724	956.285461
164.057175	2739.976807
164.066193	81.65564
165.077881	408.642365
174.078476	156.113892
176.068207	124.408966
192.087952	2817.581543
194.105942	52.495853
200.069534	22.876669
204.089264	126.905792
210.099106	1815.295532
222.099213	2644.722168
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228864
PEPMASS=474.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2
INCHI=InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(31-10(4)27)13(30-9(3)26)11(32-17)5-29-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)
INCHIAUX=VAOWFBIAKCKHTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228864
SCANS=17381
43.018131	78.130753
58.122883	12.975451
69.033958	94.803627
97.028656	1184.597168
139.038681	44.798889
191.083038	33.432632
216.048737	2026.993042
217.04454	52.845921
217.658661	15.3733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228865
PEPMASS=452.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1nc(=O)c2c([nH]1)n(C1OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O)cn2
INCHI=InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(31-10(4)27)13(30-9(3)26)11(32-17)5-29-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)
INCHIAUX=VAOWFBIAKCKHTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228865
SCANS=17382
21.002996	13.535677
38.630955	61.709492
39.023205	332.161743
41.038948	595.116943
43.018223	2874.101807
43.025433	146.130341
43.027832	22.469915
53.636242	11.462487
55.018272	181.311676
59.962776	17.223537
69.033417	5657.398438
69.042824	48.750595
69.564507	17.630213
83.042374	14.817071
85.028709	946.361694
85.948273	11.830993
87.576996	15.030753
91.127014	12.908714
96.899788	21.270132
96.95916	14.408349
96.982399	48.707584
97.007179	163.988892
97.017853	175.454803
97.028572	93127.054688
97.040215	1841.321655
97.111267	22.157177
97.144127	41.76915
97.156517	73.417862
97.176147	11.084246
97.186958	18.518892
97.307297	17.797579
97.313766	221.785355
97.319725	190.058746
97.32589	16.502741
97.473503	29.297182
97.480476	16.70373
97.51947	29.502829
97.574097	22.31469
97.59362	20.434071
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97.658188	20.668308
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97.746597	19.587696
97.756973	15.840505
97.846779	29.070917
97.923058	56.839592
97.932922	13.368912
97.951752	39.177319
98.071045	16.41905
98.158104	23.437698
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98.502495	26.602228
98.687012	14.63656
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111.043732	91.927246
115.03849	320.300018
127.03978	65.268791
135.029816	99.025177
139.038925	11349.119141
139.049057	134.800171
140.079926	24.569235
152.057251	1494.452759
156.737961	27.180506
157.049438	1124.748047
194.06752	1077.760864
259.081451	505.785522
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228866
PEPMASS=421.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228866
SCANS=17383
41.038849	129.58078
43.056576	166.987228
57.070187	183.706802
71.085358	56.310444
147.064621	91.486137
199.064377	50.556015
268.088928	33.873547
268.098663	662.439758
295.11203	160.612656
311.165222	118.438522
336.149139	32.395412
338.169739	110.300987
338.176575	318.691162
339.184235	38.906086
350.16571	56.580624
351.173248	2402.798584
352.168121	165.023346
363.170563	59.069046
365.187561	216.109894
391.201935	49.702606
405.222443	89.355797
406.228088	277.199371
406.240814	31.841326
420.48999	14.268664
421.090942	26.326628
421.251129	16815.046875
421.276855	144.447495
422.442383	12.597066
422.645416	20.063416
422.732971	13.308242
422.879486	16.112125
423.246216	142.32843
423.262543	22.241432
423.778992	29.028011
424.495148	32.21389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228867
PEPMASS=462.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Prulifloxacin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CN2CCN(c3c(F)cc4c(=O)c(C(=O)O)c5SC(C)n5c4c3)CC2)oc(=O)o1
INCHI=InChI=1S/C21H20FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,11H,3-6,9H2,1-2H3,(H,27,28)
INCHIAUX=PWNMXPDKBYZCOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228867
SCANS=17384
41.038647	44.121403
42.034851	21.060005
42.949734	12.556507
44.048882	64.506035
56.049217	104.467537
58.065422	26.204929
67.053917	54.706188
69.033539	223.306839
70.065506	173.91188
82.063492	75.076279
83.036652	32.924652
91.053596	48.849564
95.050308	113.27211
95.071136	76.270744
120.081337	17.129232
123.047379	69.77562
126.090927	23.516645
136.055725	57.56168
138.090363	181.544479
163.621078	23.772997
164.050186	264.469635
177.057083	130.710159
178.089203	142.844635
186.081894	28.643665
191.060928	288.05365
205.032562	25.843641
205.079422	124.979347
218.083786	34.049992
248.118988	18.703966
263.069794	17.893854
289.044342	91.390656
304.096436	87.778198
306.074463	10.931898
316.146118	20.208982
325.871887	10.719374
329.058838	33.594597
330.071289	44.53492
344.084442	32.565132
360.121368	150.110443
360.13562	5281.208496
360.172821	31.119383
361.131989	71.314217
362.128937	36.881493
416.105255	33.190144
418.081238	23.649632
418.088348	38.155396
444.101807	3536.711426
444.122986	29.88739
444.13031	22.038431
444.157532	14.501699
446.571991	18.682709
462.107941	42.99081
462.113525	137.783234
462.119537	18.995718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228868
PEPMASS=418.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BP 897 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3cc2)CC1
INCHI=InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
INCHIAUX=MNHDKMDLOJSCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228868
SCANS=17385
31.545156	29.032942
39.023731	38.078773
42.032879	65.94088
52.400627	26.955637
55.017967	148.404434
55.054661	1015.196655
55.059635	74.029945
55.06691	48.162861
55.316692	18.440245
56.049541	524.193909
58.065426	26.432436
58.578785	32.521072
69.033577	99.231834
70.064835	446.090302
72.080986	295.226135
79.054276	59.446262
82.064865	25.382233
84.081123	1854.397949
91.053276	233.492813
93.03363	57.723995
94.064262	179.833664
94.080376	26.473553
96.046135	28.775154
97.088638	98.622276
98.059753	831.620239
98.096306	3038.69751
98.107948	66.125656
103.053291	92.213043
104.045433	18.746233
106.06588	37.615753
108.055603	47.851074
108.081284	52.500359
110.037064	16.500326
110.093056	53.833424
112.111702	69.223999
116.049484	52.47773
117.071289	169.500244
118.065147	850.199219
119.066154	40.419338
120.036179	24.350594
120.044403	2485.425537
121.064201	198.601974
123.067513	118.218399
127.022781	31.145065
127.054321	7580.791016
127.066063	58.35696
128.222214	20.935614
129.069748	1429.147949
133.050888	45.761223
134.057983	166.598709
134.855667	15.183833
135.066971	488.398041
136.059372	50.420143
138.113297	36.691334
141.069717	112.143883
145.064407	1763.910645
145.072784	108.920677
148.077377	132.608215
150.091309	2333.099121
150.108246	30.894667
152.058884	16.65752
154.732437	21.525175
155.016953	60.935257
155.049362	39368.308594
155.0616	1561.279297
155.338654	27.953735
155.413071	12.253574
155.713882	32.90517
155.916519	21.874643
156.018646	20.159508
156.115921	24.832558
156.133575	14.697247
156.149979	17.247389
156.183487	12.969991
156.252487	26.010923
156.278	14.361564
156.4664	16.416292
156.543304	11.619699
156.662643	24.506031
157.112442	13.249322
159.925018	17.979698
163.086441	51.876102
164.105179	71.917053
172.075867	258.656494
173.107513	65.311012
175.08609	112.465446
178.113571	48.042061
178.122467	129.954681
179.12471	36.696938
190.110153	650.985657
191.117325	172.109985
192.122223	74.673988
193.13237	1683.003418
205.130203	37.787636
206.134857	44.168983
211.129013	64.938202
226.122177	8278.62207
226.141312	86.431664
226.940109	15.901639
227.324234	18.076351
227.453842	16.088991
245.163757	71.804092
246.24646	31.299564
247.180954	5314.873535
247.193405	24.733446
255.148514	298.287018
262.192688	59.316254
269.160583	80.673859
269.165527	530.911499
283.178436	44.276505
396.408447	11.437382
416.233246	220.259079
418.231567	121.939545
418.248779	10110.174805
418.291321	37.687931
418.392395	16.007324
419.278351	19.16927
420.193085	14.887069
701.724243	18.336283
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228870
PEPMASS=472.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605439 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N
INCHI=InChI=1S/C24H23N3O6/c1-15-13-27(24(30)26-21(15)25)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H2,25,26,30)
INCHIAUX=NCTJUBXGPJXNME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228870
SCANS=17387
81.033821	167.007599
126.0653	169.448822
148.04808	557.444214
225.050888	29.236244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228871
PEPMASS=450.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605439 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(OC(=O)c3ccccc3)C(COC(=O)c3ccccc3)O2)c(=O)nc1N
INCHI=InChI=1S/C24H23N3O6/c1-15-13-27(24(30)26-21(15)25)20-12-18(33-23(29)17-10-6-3-7-11-17)19(32-20)14-31-22(28)16-8-4-2-5-9-16/h2-11,13,18-20H,12,14H2,1H3,(H2,25,26,30)
INCHIAUX=NCTJUBXGPJXNME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228871
SCANS=17388
26.890493	16.018028
28.424328	47.799129
51.023129	35.898907
53.039005	1279.685913
56.049858	95.333023
57.244942	10.548044
77.038528	231.010223
80.991684	16.534916
81.033524	23191.541016
81.043953	425.472931
81.110352	21.626375
81.537857	13.851455
81.736702	19.084967
82.027412	85.241241
83.060341	1620.049072
83.141396	25.685293
105.032974	732.087341
105.049698	35.626759
108.055374	2064.086914
108.068398	47.361824
109.039894	1829.85083
125.95919	39.727936
126.028557	52.636055
126.049538	55.902439
126.066391	68700.3125
126.079193	738.021057
126.160622	10.105108
126.393234	74.925095
126.399712	44.85928
126.453224	23.360275
126.538017	10.912254
126.602058	16.826744
126.668213	16.013403
126.711037	23.151974
126.774315	19.956264
126.867058	15.107343
126.889137	15.661146
126.900909	24.877094
126.982071	24.231573
126.998779	14.717843
127.063248	1186.047241
127.227272	31.008209
127.309708	20.598473
127.396957	17.954412
127.510963	18.021015
128.067078	103.081306
128.342163	14.075605
130.00885	10.786126
140.068268	125.541931
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228872
PEPMASS=530.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6885494 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)
INCHIAUX=XMBLVFBRAADPJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228872
SCANS=17389
45.033646	75.271599
55.018982	45.627174
68.013596	23.871784
69.045471	158.560867
91.053513	28.735676
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95.024269	425.554108
112.024071	12.979411
112.043373	25.437119
112.050545	17497.59375
112.062973	223.417999
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113.04702	176.739075
121.064781	61.291492
152.062973	77.441414
165.063721	41.322803
165.07106	204.483246
171.081497	34.8009
180.059814	42.888577
181.059357	47.298882
182.067551	47.009361
193.075378	49.504086
195.080063	990.786499
195.089203	49.160007
210.066696	66.129013
213.091766	77.301323
225.091934	258.225922
288.109406	88.159195
303.097565	45.856281
303.124237	106.23848
303.137726	20749.726562
303.160065	89.61525
303.168427	22.510214
303.180847	20.477259
303.277649	15.586242
303.361359	13.511169
303.653168	14.374543
304.161346	58.350254
304.509857	16.361641
304.714233	11.19618
305.162903	11.671733
305.179749	37.684395
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228873
PEPMASS=552.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL6885494 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(OCC2OC(n3ccc(N)nc3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C30H31N3O6/c1-36-23-12-8-21(9-13-23)30(20-6-4-3-5-7-20,22-10-14-24(37-2)15-11-22)38-19-26-25(34)18-28(39-26)33-17-16-27(31)32-29(33)35/h3-17,25-26,28,34H,18-19H2,1-2H3,(H2,31,32,35)
INCHIAUX=XMBLVFBRAADPJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228873
SCANS=17390
59.759979	10.336531
134.034042	70.374893
151.16156	10.912977
195.081329	28.049614
248.063171	34.202488
250.075409	22.826736
303.139557	1095.692871
303.149109	22.579105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228874
PEPMASS=350.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Silmitasertib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)c1cc2nc(Nc3cc(Cl)ccc3)c3ccncc3c2cc1
INCHI=InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
INCHIAUX=MUOKSQABCJCOPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228874
SCANS=17391
98.998863	51.044067
125.0392	37.159573
127.018448	85.34153
140.050461	126.613983
152.049271	182.637024
167.06076	115.94886
170.06395	22.256784
179.05925	217.918579
196.038757	23.95266
205.039322	44.612003
223.040878	34.49826
223.050446	145.315536
241.062042	87.18602
314.091644	200.45752
350.054535	39.405449
350.069366	2761.469482
350.088165	53.947323
350.969116	12.590559
352.063171	258.417084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228875
PEPMASS=325.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228875
SCANS=17392
43.282135	10.085126
339.357819	10.21619
349.747833	10.085126
455.240814	10.085126
742.115601	10.301316
953.104248	10.019135
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228876
PEPMASS=303.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Emivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
INCHIAUX=MLILORUFDVLTSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228876
SCANS=17393
43.05381	70.348251
53.038151	71.710403
55.053787	114.220116
56.013088	36.623692
59.049297	504.074585
65.039566	52.829506
69.03347	120.624313
79.054436	259.976807
81.069107	84.249008
83.049362	58.095905
91.054237	2143.022949
91.063332	28.176632
95.074677	64.547981
96.044098	49.622452
103.053101	79.487732
104.829086	28.911236
105.070206	88.322838
115.054619	451.082611
115.06398	59.623844
117.068802	214.525421
122.059807	102.436546
128.062408	235.403946
129.069458	402.41571
130.065536	121.396179
131.085754	79.06559
132.080872	639.287598
140.048355	102.393837
141.069107	106.342705
142.076782	189.45636
143.050919	58.437958
144.076538	51.9701
154.064667	82.56218
157.103043	187.316132
158.060333	162.48436
158.097031	404.793945
160.072113	56.138645
167.082291	90.781822
169.07283	83.612518
172.07402	46.829525
172.112015	56.477566
174.12915	136.889267
182.097549	41.932056
184.073166	60.12468
185.071426	134.911621
186.056	273.299988
186.092026	209.075729
186.128601	62.196014
198.094986	48.788918
199.097504	57.476849
214.122437	145.267014
215.075348	34.003983
215.082123	138.590134
215.709793	14.606283
227.079834	23.059681
228.100754	91.038383
229.097458	213.922531
229.133148	113.956154
245.127838	3091.212402
257.127869	393.015106
273.160736	479.024323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228877
PEPMASS=615.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H21F2N8O7P3/c1-12-10-28(18(30)22-17(12)29)16-9-14(23-24-21)15(34-16)11-33-36(19)25-37(20,35-13-5-3-2-4-6-13)27-38(26-36)31-7-8-32-38/h2-6,10,14-16H,7-9,11H2,1H3,(H,22,29,30)
INCHIAUX=CXVLEFXYPDSUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228877
SCANS=17394
81.032936	166.939896
96.046288	56.965458
149.032196	377.312805
155.069443	58.125099
244.071136	108.561867
365.975586	726.446533
461.010712	181.268158
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228878
PEPMASS=593.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(N=[N+]=[N-])C(COP3(F)=NP(F)(Oc4ccccc4)=NP4(=N3)OCCO4)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H21F2N8O7P3/c1-12-10-28(18(30)22-17(12)29)16-9-14(23-24-21)15(34-16)11-33-36(19)25-37(20,35-13-5-3-2-4-6-13)27-38(26-36)31-7-8-32-38/h2-6,10,14-16H,7-9,11H2,1H3,(H,22,29,30)
INCHIAUX=CXVLEFXYPDSUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228878
SCANS=17395
24.568432	11.0
29.978529	11.0
32.703613	11.0
53.038918	153.0
59.205536	11.0
64.334557	11.0
69.033089	41.0
71.423203	11.0
79.806992	112.0
81.033928	3326.0
81.756409	26.0
82.044952	135.0
82.066292	124.0
96.042557	108.0
96.04718	156.0
115.93306	11.0
127.049973	178.0
130.021164	11.0
161.856735	11.0
182.769089	11.0
207.075165	107.0
250.092789	107.0
250.100235	94.0
278.742523	13.0
280.770508	11.0
287.537506	11.0
343.993286	132.0
527.524658	11.0
696.460388	11.0
728.487183	11.0
831.131897	11.0
850.166382	11.0
860.565918	11.0
928.152954	11.0
1024.306152	11.0
1045.262817	11.0
1093.591187	111.0
1108.919678	39.0
1231.334229	11.0
1234.157593	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228879
PEPMASS=701.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228879
SCANS=17396
203.068817	103.545128
323.946808	37.69965
338.936188	296.612671
380.945984	446.329712
408.010254	10.451494
458.996918	89.088654
503.016266	53.152496
701.124146	2440.013916
702.099609	136.075958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228880
PEPMASS=661.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228880
SCANS=17397
31.994562	11.0
91.054253	9800.056641
91.067131	135.975189
103.05378	74.803291
105.032921	324.818787
107.04924	91.989326
128.060196	92.549751
129.015625	142.472748
129.069839	458.722809
145.065231	80.142197
147.079239	100.494087
166.078354	118.52726
181.100845	209.822327
224.106125	208.98587
235.093781	107.175369
235.105057	77.043839
252.099289	223.05452
272.964325	165.855499
286.942841	579.300598
291.128021	41.649265
300.957336	159.804443
305.101807	476.62677
314.152344	205.287857
327.154053	73.845978
340.954742	410.09375
348.996307	43.625614
352.117615	91.274879
360.996765	103.011826
363.007263	182.835297
370.961609	47.36256
394.81958	10.560427
445.009247	60.043842
499.06073	66.418228
970.32666	10.439573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228881
PEPMASS=679.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)cc(I)c12
INCHI=InChI=1S/C32H31IN4O5/c33-25-16-27(37-28(25)31(34)35-21-36-37)32(38)30(41-19-24-14-8-3-9-15-24)29(40-18-23-12-6-2-7-13-23)26(42-32)20-39-17-22-10-4-1-5-11-22/h1-16,21,26,29-30,38H,17-20H2,(H2,34,35,36)
INCHIAUX=RANSCHNBQJJIDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228881
SCANS=17398
45.044376	80.253883
53.025974	80.920303
54.032951	32.81131
65.039154	452.209961
80.036758	444.664642
89.838951	28.798862
90.996017	32.148853
91.034027	41.621571
91.041809	66.83989
91.054199	19372.935547
91.06456	98.831413
91.922287	14.823717
92.036781	806.936279
92.069557	78.970566
92.486206	16.31846
104.534645	22.30961
105.030922	46.520687
106.040871	71.159447
107.047913	1874.568237
107.053543	79.942215
117.027901	54.660805
123.040054	32.147472
127.055618	53.410137
129.018402	48.734291
129.069	43.133049
134.058624	4696.256348
134.074661	52.820923
147.063751	82.855255
155.070724	75.607986
160.17955	20.977592
161.045609	96.367096
162.048813	52.128571
165.069489	90.664825
166.077408	163.431046
176.066986	56.06348
181.101761	567.151306
201.077957	31.109159
218.943466	106.897606
223.098557	165.884003
223.106323	24.280853
224.103806	254.870834
235.099472	106.593033
237.110275	50.427406
250.125092	24.53331
251.09491	232.109833
260.81955	16.152407
260.962921	10533.5625
260.977356	120.130852
260.989746	14.608486
264.101837	127.07769
266.113647	101.811508
272.96167	177.069122
275.092499	42.826515
281.104584	334.171997
286.941772	596.24646
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288.957062	175.291504
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314.151154	289.435394
316.955078	886.76001
326.154846	71.714966
327.15564	28.424648
327.15976	54.006996
340.954163	92.906998
341.955139	43.182457
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351.009644	578.063293
355.161438	23.683048
358.96167	66.470604
360.992828	49.428596
363.010834	65.16642
388.974304	42.730991
388.988403	40.909046
395.002319	59.330395
408.004822	83.807343
409.007996	83.475266
410.023071	53.96022
417.023499	38.287853
423.025848	35.918491
463.01947	58.018257
463.029266	33.335171
465.043579	30.62907
466.052979	23.907452
479.022217	79.175835
479.039856	30.723366
480.029022	137.917023
523.0625	82.094078
570.073792	40.153214
571.091187	31.212616
661.136047	28.834934
672.499817	20.089994
678.54071	21.576952
678.653259	32.88715
679.112244	354.856506
679.140686	24253.271484
679.171387	172.795715
679.602844	21.590733
679.922363	21.713453
680.090454	53.310207
680.22345	30.975903
680.359192	14.640806
680.677856	28.435816
680.772278	29.117165
680.862183	34.903072
681.76355	17.332676
681.903564	19.101568
682.342773	18.443302
683.292786	19.92861
684.87146	13.688066
691.31366	19.199514
702.125427	18.308134
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228882
PEPMASS=443.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ralimetinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)Cn1c(N)nc2c1nc(-c1c(-c3ccc(F)cc3)nc(C(C)(C)C)[nH]1)cc2
INCHI=InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
INCHIAUX=XPPBBJCBDOEXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228882
SCANS=17399
95.086739	45.957096
123.11866	53.167156
183.099182	59.703308
301.142059	29.260309
331.115326	94.459274
385.290741	28.212032
443.239471	115.273666
443.301971	20.840107
443.334656	5173.22998
444.307007	54.40255
444.327423	34.170918
445.33017	55.919086
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228883
PEPMASS=315.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resiquimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O
INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228883
SCANS=17400
41.038425	206.890076
45.033634	490.924194
53.03894	256.040039
55.054237	4917.956055
55.059673	239.437195
67.053711	183.276566
73.064667	1166.501343
77.037842	478.237762
79.054558	717.546631
92.619934	51.633205
101.039345	88.237755
104.048653	160.890671
106.06443	189.119492
107.464127	67.741928
114.033562	1600.737183
115.052231	123.574074
116.048828	416.931305
118.053268	84.316605
118.065338	134.109329
126.035271	125.069298
128.049149	944.859314
129.045074	1031.862793
131.060318	767.626099
140.049118	762.698425
141.044495	2686.085693
141.052872	235.036362
143.059677	887.03656
144.056	189.109329
144.070358	381.582916
153.044846	3816.866699
154.040222	298.384308
154.064972	104.782562
155.060043	1742.942627
156.054932	407.945374
158.083786	88.257469
166.063965	623.930786
168.055634	1523.081177
169.091431	47.890675
170.071548	4470.20459
171.056641	226.357849
179.049194	161.159515
180.055801	5377.384277
180.66806	46.217438
182.072021	433.605164
182.084259	74.336922
183.091705	312.060364
184.073929	214.858047
184.087112	205.118271
185.082336	1092.761353
186.066208	143.612885
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196.074432	4362.872559
197.046539	91.47551
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197.082321	75709.304688
197.098694	675.023376
197.220444	25.900833
197.492599	25.811827
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198.065796	800.399536
198.370392	50.178013
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209.08252	1056.34729
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210.104218	736.154602
211.097656	2135.687988
213.077637	895.031433
214.085464	81.529732
221.080963	217.763458
222.090134	1206.711182
222.104843	89.722824
224.116486	278.961182
225.114304	125.45195
227.091888	725.375427
234.103897	1845.585449
236.105713	5657.422363
239.128021	1247.604492
243.123856	1273.912109
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250.119629	222.02092
251.129349	47808.503906
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252.294846	14.653525
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253.109604	1418.005737
253.144821	219.29628
254.116974	1439.465698
269.122437	87.425926
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297.169769	152.584229
315.156067	117.52449
315.181976	56929.738281
315.203186	523.531616
316.04483	20.237757
316.446014	61.792114
316.511292	32.385899
316.822815	10.930705
317.32901	37.950417
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228884
PEPMASS=401.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
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INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228884
SCANS=17401
39.023335	62.363796
41.038628	106.928307
42.034039	94.821022
43.018513	195.061737
44.049427	213.508499
51.022942	129.594086
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55.054287	1006.502075
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58.065311	111.43074
67.054108	36.572666
69.032051	90.718887
69.058914	13.2024
70.06575	916.874512
72.080185	194.261581
77.038574	2590.135254
77.048515	39.172131
79.053818	524.903748
81.033592	15.955301
82.065598	101.722015
84.080597	2469.626221
84.0895	45.167625
91.053932	7971.130859
91.064941	78.599747
92.049583	115.315529
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98.096535	201.565399
102.03363	1015.808777
103.054543	797.636658
104.026398	370.990753
104.049461	894.722717
105.033264	1671.970703
107.048683	5315.11084
107.058479	103.214508
110.096176	336.949005
112.111443	190.816406
113.005234	75.617332
117.069313	511.687531
119.049011	460.228577
119.085587	2576.178467
120.020805	163.37233
120.043907	624.729004
121.064674	2761.66626
121.075943	18.610638
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129.068939	745.347534
130.039398	1871.686035
130.061676	66.305
131.087753	54.483337
132.044144	1563.700684
132.056671	803.319153
133.02536	71.815659
141.001465	97.559692
145.064346	219.463364
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147.080475	7760.651855
147.092865	126.280075
157.07692	117.798492
164.107819	199.810471
165.995651	1923.199585
168.995346	2856.860352
169.004303	20.30732
169.009766	38.588364
169.994049	40.378159
184.006058	5995.592773
186.000412	130.968826
196.006241	11892.356445
196.019363	150.985489
197.231613	14.859039
198.015137	14.655969
218.145081	24.916018
218.15451	1194.775757
238.052979	3741.311035
238.067566	33.514313
239.050903	58.439842
240.046555	11.561152
255.078796	1424.837036
267.079773	3017.993164
267.097137	28.455494
281.096344	404.748047
293.095795	295.436401
295.110992	1535.54895
295.116699	17.636045
307.111053	382.017456
373.119171	42.237751
383.145203	91.797623
401.049622	34.801304
401.100006	40.332043
401.153076	16950.167969
401.181732	46.839947
401.19574	27.451262
402.073456	18.137161
650.112366	55.856869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228885
PEPMASS=354.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TK9MSV53AD [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc2c(-c3cncc(C)c3)c(CCC(=O)O)c(COC)nn12
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INCHIAUX=UECHVFIKTBUKTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228885
SCANS=17402
45.033752	39.028557
107.072395	44.14209
118.066132	34.775818
130.066116	27.367186
131.071793	58.517399
154.065399	35.002869
168.081055	11.096229
170.085999	41.630539
182.09584	11.414295
183.092072	15.068689
193.076324	41.836277
195.092758	35.186787
196.099503	70.088524
205.078949	30.884928
206.084259	21.080708
207.091537	56.453968
217.076447	15.526574
218.096436	21.107136
219.077621	24.656422
219.090088	30.420788
219.106918	47.076851
220.081467	14.467401
220.087982	80.391151
220.098282	46.427692
221.09549	46.814598
221.107986	118.017097
222.103149	34.920971
232.085617	48.212212
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235.121948	127.573532
237.137848	231.864395
239.11821	34.328754
245.104919	17.135733
246.102585	171.244308
246.116074	49.577148
247.101303	12.357335
247.110291	2271.96167
247.117462	43.111675
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248.106445	43.772625
248.121048	24.460272
249.10733	31.230711
249.120987	21.727398
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250.097748	40.066978
250.133835	99.519608
251.100159	39.868748
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251.142929	56.337761
252.114792	27.412903
260.116028	35.719715
260.120422	10.285806
261.120636	14.595675
261.126526	93.320175
261.139282	82.315102
261.145844	28.072527
262.133911	5452.421387
262.140961	14.251822
262.152832	53.576954
263.126434	27.97798
263.141754	55.752476
264.10849	10.878924
265.121643	202.706406
265.154724	28.398571
276.148682	520.760071
276.153137	28.940472
277.162354	20.780363
279.133698	18.945305
279.171509	25.705509
280.132812	17.116159
280.144501	9457.975586
280.159729	101.746651
280.16806	35.600529
280.177612	43.562508
281.672729	15.291081
282.144745	70.965912
292.144989	29.639502
293.118286	20.787201
294.121674	24.415737
294.160095	415.083466
295.157837	31.258041
322.148438	17.825388
322.154266	161.360275
354.178406	31.887173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228886
PEPMASS=723.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Obicetrapib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)N1c2c(cc(C(F)(F)F)cc2)C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)CC1CC
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INCHIAUX=NRWORBQAOQVYBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228886
SCANS=17403
228.099564	13633.151367
254.079361	3893.766602
258.073792	859.254517
272.089691	5934.376953
301.12207	2552.310303
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228887
PEPMASS=426.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dival-l-DC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C
INCHI=InChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)
INCHIAUX=BPPMYUZIZUESBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228887
SCANS=17404
53.038528	1730.664062
55.054588	476.1185
69.033234	577.030396
69.044296	380.534912
72.080711	4438.443848
72.090126	133.427292
81.033257	47799.191406
81.043106	695.050354
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81.56855	28.090879
81.624809	24.438946
81.746399	28.665674
81.784744	16.054968
81.823593	40.576851
82.065727	99.960327
83.049057	109.10363
94.040176	480.431091
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99.0438	2668.908936
101.05941	76.334526
110.095726	124.532005
111.605934	24.890244
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112.032295	85.041435
112.039223	71.651474
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113.047333	144.729126
113.457634	26.614754
118.08622	555.619324
152.107529	233.583801
170.118042	1019.278137
198.112152	335.120392
216.123398	189.003708
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228888
PEPMASS=691.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adu-S100 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
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INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228888
SCANS=17405
69.03257	34.052238
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507.970398	43.408867
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537.999207	12.98134
556.012573	914.208252
557.018555	145.177994
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558.097046	11.867689
561.130615	45.752178
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595.116455	42.930519
595.123962	163.958435
657.082947	19.835857
691.066895	44.607536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228889
PEPMASS=353.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C12H18N4O7/c1-15(2)12(20)22-5-6-8(17)9(18)10(23-6)16-4-3-7(14-21)13-11(16)19/h3-4,6,8-10,17-18,21H,5H2,1-2H3,(H,13,14,19)
INCHIAUX=SWGJILVREPPXPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228889
SCANS=17406
56.963398	37.164581
100.990456	57.040184
257.064423	51.684071
353.107697	85.583252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228890
PEPMASS=331.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C12H18N4O7/c1-15(2)12(20)22-5-6-8(17)9(18)10(23-6)16-4-3-7(14-21)13-11(16)19/h3-4,6,8-10,17-18,21H,5H2,1-2H3,(H,13,14,19)
INCHIAUX=SWGJILVREPPXPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228890
SCANS=17407
38.013863	85.504692
39.023056	376.619995
41.038891	653.605713
42.034214	162.341507
46.065006	580.66626
55.01178	55.826832
55.017727	1922.02832
55.029358	719.229675
56.0131	214.701096
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111.042961	2809.50415
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128.045395	17342.515625
128.060577	99.17485
129.033524	12.443918
129.042404	306.659241
144.065002	421.822968
170.053787	94.215988
204.086746	1932.235962
224.066116	64.618294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228891
PEPMASS=338.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linezolid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)NCC1CN(c2cc(F)c(N3CCOCC3)cc2)C(=O)O1
INCHI=InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)
INCHIAUX=TYZROVQLWOKYKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228891
SCANS=17408
43.017742	683.325378
44.050823	473.364685
45.033905	669.954895
51.023281	131.176682
56.049416	9873.383789
56.171616	40.49131
60.044411	138.676773
68.049629	140.313873
72.044083	431.729218
77.037346	110.811859
80.048569	106.509941
84.044151	442.562836
88.075752	156.972321
89.04007	89.295731
93.055687	130.079285
97.044899	117.847481
98.039551	125.284615
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222.103378	1386.620605
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250.097977	850.998535
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294.121338	119.225739
294.161865	1805.161133
295.134613	121.474434
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296.249359	12.294897
297.123108	195.35376
338.138092	115.016541
338.151184	5992.82959
338.171936	115.60228
338.18277	60.726101
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228892
PEPMASS=376.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228892
SCANS=17409
42.033985	310.604431
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72.043739	221.480591
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276.125122	519.248779
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288.12384	434.035339
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315.131378	153.86824
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318.146545	11076.320312
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331.153564	187.116486
332.16098	1035.707275
334.141907	1228.256958
335.138916	161.199219
348.183136	627.451233
349.184814	166.432053
374.173798	159.887909
376.160645	274.558075
376.188599	152323.71875
376.211517	8314.53418
376.762299	374.666718
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228893
PEPMASS=398.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-13-6-12(9(3)11(13)7-24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25)
INCHIAUX=MCGYRJGIYGJWDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228893
SCANS=17410
174.036758	78.681183
193.08287	11.671659
195.093475	14.578114
239.128983	466.689941
398.149719	24.597078
398.178497	67.925415
398.182526	169.29126
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228894
PEPMASS=376.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(CO)C(OC(=O)C(CC)CC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C18H25N5O4/c1-4-10(5-2)17(26)27-13-6-12(9(3)11(13)7-24)23-8-20-14-15(23)21-18(19)22-16(14)25/h8,10-13,24H,3-7H2,1-2H3,(H3,19,21,22,25)
INCHIAUX=MCGYRJGIYGJWDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228894
SCANS=17411
20.379299	126.0
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376.188263	445.8255
884.327942	96.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228895
PEPMASS=502.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
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INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228895
SCANS=17412
39.023289	114.612282
39.024559	60.922237
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135.053391	73.232315
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162.077438	2565.340088
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192.088379	2987.652832
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256.079346	101.975777
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442.245453	25.448229
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444.184753	19.660254
472.195709	55.282719
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228896
PEPMASS=372.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK-364735 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(=O)c(C(=O)NCCO)c(O)c2c1cc(Cc1ccc(F)cc1)cn2
INCHI=InChI=1S/C19H18FN3O4/c1-23-14-9-12(8-11-2-4-13(20)5-3-11)10-22-16(14)17(25)15(19(23)27)18(26)21-6-7-24/h2-5,9-10,24-25H,6-8H2,1H3,(H,21,26)
INCHIAUX=QWLNINWUBHHOLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228896
SCANS=17413
42.034439	44.601128
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354.125244	731.604004
354.158966	20.032333
574.506042	30.568913
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228897
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228897
SCANS=17414
54.033821	64.405907
55.054924	101.898605
56.05706	41.266521
65.03804	29.641777
67.053413	61.060902
77.038437	1143.954346
78.035255	51.506996
79.028229	37.672005
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80.049332	865.944458
80.062576	67.671799
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83.086662	172.147644
93.045143	54.872246
95.0495	53.565853
102.010284	160.613586
104.050514	180.043213
105.043488	74.365601
108.080963	289.700836
108.08622	56.355881
115.006233	57.775749
115.055138	85.7612
116.04911	43.865631
117.056877	139.026398
129.021332	257.99765
129.044739	627.868225
129.070679	27.608828
135.09198	530.704773
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140.049759	307.572571
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151.054153	455.13736
151.062714	25.931654
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152.04982	24.826885
153.058533	34.60165
153.069611	1178.278931
153.080704	49.370914
154.065063	83.879494
155.069046	23.59005
155.08551	90.518295
156.031097	32.334
163.053772	217.559143
165.066559	23.107407
165.070312	635.477173
165.083832	66.746048
166.064377	74.198395
166.078003	220.352921
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168.068604	104.139099
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171.077026	31.753162
173.065201	411.800934
177.060608	81.171471
178.064743	1297.639282
178.078445	373.232605
179.059845	82.441818
180.080978	5972.569824
180.089935	89.644768
181.077499	50.408611
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187.06398	26.193861
189.078033	252.98024
189.082352	68.85009
190.064758	1887.230713
191.071243	273.099915
191.075546	33.541309
192.068054	1439.274414
192.081009	2571.953613
192.094452	38.135468
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196.076553	52.768906
204.054581	65.009491
205.075531	1430.863403
206.083847	3307.133057
206.093582	43.208637
207.038986	22.284924
207.051956	52.054024
207.091812	32459.582031
207.101593	60.536339
207.108475	101.617012
207.124741	37.286343
207.508438	25.182869
208.02063	22.326057
208.076706	50.470592
216.07872	83.731941
219.091324	54.306389
231.093018	124.270576
232.092499	40.501579
235.098419	1484.103027
236.095627	46.027573
241.076172	633.970703
242.075623	56.58683
243.09584	107.600395
254.060379	40.695427
256.062256	29.60463
257.094055	71.541519
258.102112	1115.834839
258.110657	49.686844
277.053223	50.49411
278.052307	31.126898
279.067566	32.108185
281.095276	108.821297
282.102051	90.761749
294.08139	238.260788
296.077026	74.170792
296.119934	66.256454
298.119507	67.526428
298.125732	100.588615
299.126648	39.394859
300.128845	26.81217
318.076202	64.745796
324.137451	62.404629
324.149506	272.503113
334.09494	31.577841
341.174866	555.758301
341.180908	121.950211
350.14325	63.659184
352.141418	33.32695
362.134583	33.027184
362.139313	196.541367
362.147858	206.024307
376.140564	41.999969
377.152985	499.873901
377.178162	38.776634
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228898
PEPMASS=512.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL5195325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21
INCHI=InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=RBWMYPKAPIYTJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228898
SCANS=17415
41.039059	20.428562
42.034168	21.319014
43.018448	12.591746
43.054127	38.242458
53.039021	10.427795
67.054611	25.241619
68.049538	532.255798
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70.065041	10.203709
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77.038109	70.445206
78.033325	17.609045
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80.049301	2216.062744
81.057602	119.102608
81.06189	12.930216
81.069885	73.652008
83.072021	28.348675
91.054298	26.479139
93.069893	82.245926
95.028976	26.522818
95.072899	93.236221
95.085274	26.009069
96.044525	18.862507
96.080414	267.404938
96.086609	15.834159
97.044426	73.522095
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105.033218	26.455721
107.073059	96.25386
107.083054	16.794081
108.08078	113.425812
109.052147	16.987936
109.06456	183.558197
110.05999	27.027357
110.096237	792.324219
110.106216	23.538551
112.075539	30.492529
121.064278	35.08432
121.0755	10.442402
122.060104	130.835876
122.096397	863.501221
122.10218	14.01602
122.10759	16.90596
123.034851	22.120289
123.044426	39.329662
123.097343	19.306694
123.106857	11.185093
124.074898	10.960866
136.076157	43.921864
138.054184	12.875443
138.092041	24.811571
139.08638	420.651459
140.07074	201.826614
140.075256	18.690384
151.099167	37.607807
157.093689	13.745299
157.097565	48.753963
163.036362	119.402199
163.04213	15.314879
167.080643	27.728931
168.101395	13.525631
189.024628	24.429775
191.024536	16.78503
191.031265	391.450134
195.076767	28.721018
202.12323	11.727849
206.09317	18.916451
247.135345	19.036631
247.143951	520.146851
247.146835	10.948465
247.169327	10.814484
258.07373	168.448608
259.135681	16.385063
259.144257	482.601685
265.156372	11.149117
286.068817	504.062134
286.075775	10.210165
287.067719	21.576111
300.115051	25.717974
300.12085	469.247131
300.134338	20.996967
301.121002	15.156237
316.163116	13.880431
328.115784	1986.723877
328.125122	16.9818
328.136688	11.885757
329.110321	16.295698
329.125549	30.18042
329.131256	10.363948
494.176086	24.607821
494.187592	175.435593
494.194946	31.405043
512.200256	21.026114
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228899
PEPMASS=429.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C#N)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C20H24N6O5/c1-2-3-4-5-6-15(27)30-9-13-17(28)18(29)20(10-22,31-13)14-7-12(8-21)16-19(23)24-11-25-26(14)16/h7,11,13,17-18,28-29H,2-6,9H2,1H3,(H2,23,24,25)
INCHIAUX=CRMDHGYSKJPWQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228899
SCANS=17416
41.039173	290.114441
43.029743	32.79583
43.054268	723.74762
45.033897	149.55722
55.054379	48.742844
57.070316	562.870544
83.048965	59.371433
85.101303	455.969269
89.059166	257.578461
95.085037	180.217331
113.095947	541.314819
130.037689	106.5746
144.018356	151.307663
145.050354	116.765793
155.03476	157.669632
159.055054	125.650871
172.061661	2789.895996
188.056778	82.079483
199.071869	16.001528
200.056534	608.025513
200.078384	36.83197
204.053558	35.529049
227.067337	1810.164795
228.064728	87.619385
254.06926	193.891602
299.086853	43.72897
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228900
PEPMASS=418.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C21H31N5O4/c1-3-4-5-6-7-8-9-17(28)30-11-14-13(2)15(10-16(14)27)26-12-23-18-19(26)24-21(22)25-20(18)29/h12,14-16,27H,2-11H2,1H3,(H3,22,24,25,29)
INCHIAUX=UVEXLWZHULPJJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228900
SCANS=17417
32.692028	15.430805
39.022663	161.918365
39.02573	66.088425
41.038513	362.131989
41.043457	86.579514
43.018623	196.182846
43.022099	47.265293
43.054298	463.051117
53.038757	297.057312
55.029015	124.87532
55.054268	289.093231
57.069889	2408.048584
65.038147	1280.93811
67.054459	456.411163
69.035637	84.145981
71.085693	967.108032
71.092392	98.1007
77.03788	290.730591
79.053978	2357.803223
79.066322	51.301582
81.069801	5737.432129
81.07946	123.604332
82.040825	151.514816
83.024063	63.581421
89.061752	132.253494
91.053917	24177.498047
91.066048	158.105499
91.135567	27.943336
91.590096	11.910072
91.690529	26.934162
91.73452	22.713255
91.962509	16.608212
92.073219	38.49828
92.260239	15.439214
92.47184	11.073065
92.556396	18.891281
93.070671	169.727554
94.04039	109.685966
107.035362	240.582947
107.048592	32.630615
109.050766	860.312744
109.064781	2597.474121
110.034683	6027.743652
110.995918	20.634882
111.031113	72.586365
111.048599	35.144291
111.08223	31.821629
121.100014	33.728691
123.116165	160.928177
127.075218	66.063354
128.043793	100.462616
134.046402	676.678894
134.980026	63.202209
135.03006	17583.183594
135.04306	55.559795
135.729279	17.835821
135.746078	20.62504
136.016647	15.73093
136.024017	69.303551
136.042374	58.09325
139.088364	10.300162
141.127945	258.014191
151.984589	33.521412
152.044205	83.498238
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152.869507	16.772863
152.990906	39.303123
153.040619	920.60144
153.052811	1075.211304
153.154617	24.935652
153.22966	18.556124
153.434479	19.78294
153.634857	22.298117
153.891937	28.085066
159.139069	78.756958
242.104019	353.012848
260.116394	157.325531
278.125336	227.326126
418.244507	545.611755
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228901
PEPMASS=440.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCCCCCCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C21H31N5O4/c1-3-4-5-6-7-8-9-17(28)30-11-14-13(2)15(10-16(14)27)26-12-23-18-19(26)24-21(22)25-20(18)29/h12,14-16,27H,2-11H2,1H3,(H3,22,24,25,29)
INCHIAUX=UVEXLWZHULPJJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228901
SCANS=17418
174.037109	163.132812
282.093933	20.918598
440.225677	565.824036
441.225494	11.980684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228902
PEPMASS=423.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2
INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228902
SCANS=17419
218.155945	94.29467
423.136139	263.380859
875.936279	10.647335
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228903
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228903
SCANS=17420
44.01371	282.979584
54.033401	56.154724
55.055084	202.340698
68.994141	93.004951
97.045959	99.423462
130.065262	83.983673
152.060822	103.954056
158.03656	26.966167
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170.098251	272.591675
171.049423	59.164761
172.066925	94.762215
178.064529	96.762291
179.00444	151.37822
181.016556	107.583809
183.010834	98.439552
188.005295	36.066391
190.051727	15.731485
192.006546	65.721832
194.021622	49.418854
195.049149	69.243942
197.040024	21.414539
198.052307	518.545288
198.069595	155.425568
198.077286	166.979675
199.079391	449.205597
202.04039	48.828011
205.062088	52.160225
208.034134	40.520344
208.992126	83.524574
212.006195	113.55085
213.100403	81.317879
213.108246	66.881714
214.043121	491.236084
219.026901	140.189804
219.033478	323.311523
219.084167	231.265747
224.067566	139.807556
228.998657	108.834641
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230.037399	90.037361
232.013199	1882.354614
233.015015	41.326622
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234.008087	106.153976
234.034103	46.442562
234.048172	627.43335
238.073456	68.890533
238.084198	132.431702
239.091263	441.210846
243.014435	252.47728
245.022766	355.124451
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249.003723	2096.457275
249.022339	123.099144
254.018494	44.051346
274.061096	977.155396
274.069305	110.643013
284.032562	80.032188
317.065613	824.78595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228904
PEPMASS=533.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIBA-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C(=O)O)C(C)CC)C(=O)O
INCHI=InChI=1S/C26H32N2O6S2/c1-5-15(3)21(25(31)32)27-23(29)17-11-7-9-13-19(17)35-36-20-14-10-8-12-18(20)24(30)28-22(26(33)34)16(4)6-2/h7-16,21-22H,5-6H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
INCHIAUX=SUQDXZBTWJQATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228904
SCANS=17421
55.054668	27.969929
57.032391	40.200615
59.050026	21.619478
69.06974	1385.430664
73.064262	223.829254
97.064308	156.567612
115.075714	128.772095
134.006149	337.987946
137.005783	170.44075
152.015976	2848.365479
152.041229	18.785921
154.012726	78.851326
164.01561	272.944794
178.031357	168.424225
220.0793	3521.867432
266.072021	71.440201
266.085022	7399.45166
266.098297	54.855152
266.123566	18.906784
267.082245	103.168159
268.078827	149.765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228905
PEPMASS=555.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DIBA-4 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C)C(NC(=O)c1ccccc1SSc1ccccc1C(=O)NC(C(=O)O)C(C)CC)C(=O)O
INCHI=InChI=1S/C26H32N2O6S2/c1-5-15(3)21(25(31)32)27-23(29)17-11-7-9-13-19(17)35-36-20-14-10-8-12-18(20)24(30)28-22(26(33)34)16(4)6-2/h7-16,21-22H,5-6H2,1-4H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
INCHIAUX=SUQDXZBTWJQATJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228905
SCANS=17422
69.069115	114.262428
152.014847	128.994064
174.98259	84.871422
176.997833	122.209473
220.082642	33.88895
233.008118	242.251602
233.014481	67.299149
244.078827	82.150314
260.037445	158.667557
266.083588	118.388298
288.066132	306.284058
288.075287	71.841484
290.083374	797.399048
328.990631	244.850159
441.086975	22.400204
442.055176	69.12925
442.075165	1243.987305
442.09314	35.177055
555.159241	821.097961
555.187683	37.852764
557.157776	24.321497
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228906
PEPMASS=564.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F
INCHI=InChI=1S/C28H23F2N5O6/c29-18-7-3-1-5-16(18)11-23(37)39-25-21(13-36)41-28(14-31,22-10-9-20-27(32)33-15-34-35(20)22)26(25)40-24(38)12-17-6-2-4-8-19(17)30/h1-10,15,21,25-26,36H,11-13H2,(H2,32,33,34)
INCHIAUX=WOTMXIOXMUKHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228906
SCANS=17423
42.034779	169.313232
43.029579	265.434967
45.044792	1509.327759
57.033089	703.370178
66.033195	96.624794
70.039841	243.629807
71.024948	112.219154
77.025673	116.657455
79.028313	105.000557
83.028793	329.841705
85.02832	2019.449463
87.055	474.701904
92.036224	228.535172
93.044334	291.097412
103.027817	99.437187
104.03566	252.750412
105.045143	99.238571
108.055962	122.342545
108.969978	97.7211
109.026108	107.001671
109.044991	93636.648438
109.057251	1741.655396
109.348473	198.879395
109.355347	137.722214
110.0233	484.255157
117.043907	229.629257
118.039803	444.002228
119.024048	4396.627441
119.047813	175.344772
119.059425	292.090179
130.038788	1439.608887
130.047089	196.940811
131.059479	108.279457
133.050369	406.7211
134.058578	6198.44043
134.067871	193.333603
135.054825	139.064209
135.066299	7811.010742
135.074158	273.602478
136.050385	3019.461182
137.040512	336.779175
144.055542	248.40564
145.051453	560.405884
146.034912	1571.451172
146.058884	339.407867
146.071548	227.562256
147.066345	6496.914551
147.080475	256.183136
155.050369	294.160522
157.051636	112.625351
159.066879	312.312683
160.048279	158.344223
160.065292	229.028122
161.045639	11263.630859
161.058868	267.656342
161.083801	243.9048
162.077103	1205.167236
163.061234	3343.379395
171.067444	318.710236
172.061768	11901.636719
172.075623	117.122284
173.034607	299.537598
173.04599	700.890381
173.082138	1119.470093
174.051743	156.407867
175.061111	1409.613281
177.073135	207.152161
179.056625	573.369629
186.078476	699.971191
187.052353	134.313232
188.046539	241.501144
188.056686	36571.753906
188.069443	124.503067
189.078247	285.274261
190.060089	238.770645
191.056656	557.178711
191.07309	246.122833
191.093002	183.808487
197.069016	262.500824
198.076141	150.688446
199.060516	257.376892
199.086029	152.251816
200.056274	1465.614258
200.067688	192.629257
201.067841	139.033783
201.077515	769.264893
202.058777	173.31044
202.07193	8470.12207
202.081818	176.723038
206.067505	129.156616
207.05162	269.622009
214.072876	772.797668
217.071915	5718.813965
226.072495	834.090271
226.085297	114.812393
228.090027	618.28833
229.071472	2292.100098
232.083145	690.452209
239.069153	213.469849
243.103287	162.375763
244.084473	1234.104614
246.100677	460.84256
247.083282	1231.112427
256.083252	852.692505
257.094635	165.311554
265.09436	263.191498
274.094757	2485.644775
281.081512	258.530701
292.103668	344.161621
338.105713	499.688629
352.119415	102.281685
353.104553	636.149353
383.115997	394.748199
401.124481	360.400635
410.127502	776.504761
428.136444	8387.708984
537.151062	116.342545
564.125122	210.942642
564.168579	151324.390625
564.197571	4882.410645
564.875427	235.144485
565.102173	110.501953
565.121521	120.250137
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228907
PEPMASS=586.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F
INCHI=InChI=1S/C28H23F2N5O6/c29-18-7-3-1-5-16(18)11-23(37)39-25-21(13-36)41-28(14-31,22-10-9-20-27(32)33-15-34-35(20)22)26(25)40-24(38)12-17-6-2-4-8-19(17)30/h1-10,15,21,25-26,36H,11-13H2,(H2,32,33,34)
INCHIAUX=WOTMXIOXMUKHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228907
SCANS=17424
37.18145	11.0
44.342144	11.0
49.054504	11.0
57.513344	11.0
74.744263	11.0
81.875183	20.0
99.685249	11.0
147.068176	250.0
161.043808	51.0
162.075912	11.0
169.411285	11.0
173.086121	11.0
217.069733	198.0
229.075562	111.0
236.14418	11.0
263.398376	11.0
353.105865	163.0
353.120605	88.0
375.084229	194.0
383.10965	68.0
405.092041	88.0
442.719574	11.0
519.151001	11.0
557.806519	11.0
586.141357	78.0
595.394775	11.0
666.894348	11.0
894.759827	11.0
1011.024719	11.0
1011.723999	11.0
1094.770996	11.0
1129.210938	11.0
1267.423584	11.0
1275.061768	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228908
PEPMASS=559.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228908
SCANS=17425
41.038769	60.218529
43.018005	237.865799
55.055611	152.716431
57.033112	243.434677
69.034866	146.264832
69.069687	139.948441
71.011299	505.001373
71.048859	181.793518
73.029282	109.381012
77.038513	724.546082
79.054108	456.904053
81.069794	66.190926
83.048691	576.861694
89.023842	276.898285
92.04908	890.679565
94.065575	77.852219
95.050171	88.705055
97.028648	477.788239
99.080872	57.906757
101.059296	549.453674
103.052399	32.439129
104.049889	103.790512
109.045387	282.948395
115.055641	108.835815
120.044113	1300.322144
129.055206	52.042458
133.049423	85.658699
154.066483	78.640366
238.103119	402.827728
248.088409	54.319725
249.094269	207.523819
250.10289	5616.324707
250.140335	37.918587
252.119919	316.538818
262.103363	226.036453
275.108368	89.531425
276.082397	149.803772
276.118622	2062.961914
276.136871	44.075226
278.13739	59.818985
279.14093	398.22876
292.149811	7692.228516
293.168213	167.477127
294.092834	125.282303
294.152588	93.731789
302.094849	48.44355
302.135529	355.337646
306.129822	173.569565
317.150177	66.32991
318.131683	298.272522
318.166534	985.202026
320.110992	66.028755
320.143219	347.733459
336.134918	131.343353
336.142487	148.026978
336.174225	173.646713
344.134247	140.468079
344.142242	223.123764
361.150513	205.52861
362.156128	1436.704346
362.183624	62.29464
364.134644	55.446301
378.228424	189.218124
379.15979	440.914032
379.447388	12.093857
380.166229	3959.798096
380.197144	428.75766
388.131073	376.410614
397.168854	41.573444
398.175659	1355.768799
402.187256	92.162651
404.200226	1151.436523
407.186859	47.946587
412.169159	108.514969
420.192261	52.793152
422.212982	4357.124023
424.15683	565.9646
430.177979	288.547882
440.223785	22275.058594
441.261353	60.188625
441.852722	17.986145
443.261017	13.341359
448.191284	223.096649
466.20224	3825.271729
517.218384	126.28521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228909
PEPMASS=509.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C25H36N2O7S/c1-13(2)17-8-18(14(3)4)23(19(9-17)15(5)6)35(31,32)33-12-21-20(28)10-22(34-21)27-11-16(7)24(29)26-25(27)30/h8-9,11,13-15,20-22,28H,10,12H2,1-7H3,(H,26,29,30)
INCHIAUX=RAVWDTHMIXAVBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228909
SCANS=17426
51.023117	155.180267
53.038506	5706.17334
56.049248	99.758568
64.517006	50.576687
81.007751	98.059555
81.033775	172521.609375
81.044395	5785.174805
81.11216	17.275696
81.287888	42.327892
81.294502	589.511353
81.29998	550.822937
81.305504	17.034262
81.346748	19.67211
81.491127	30.120718
81.62117	18.637848
81.642906	29.783859
81.666672	32.052193
81.72052	42.093819
81.733658	28.585653
81.76738	40.724304
81.871887	30.733271
81.995857	20.965738
82.027679	229.756958
83.072044	12.241435
84.044167	1065.364014
84.79467	22.888248
91.053795	318.693237
96.044998	125.216141
105.069725	112.783859
109.039436	1176.53418
110.023254	6013.765137
127.04158	148.655777
127.05027	47770.351562
127.063965	252.597824
127.368515	19.232468
127.558029	45.733269
127.771194	71.327888
127.803154	18.034262
128.073746	20.526096
128.195007	34.792828
128.204742	44.414345
137.040695	158.700607
149.041229	128.016327
151.057678	92.207176
165.036163	133.026901
189.077362	72.293633
267.141602	513.81073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228910
PEPMASS=531.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C25H36N2O7S/c1-13(2)17-8-18(14(3)4)23(19(9-17)15(5)6)35(31,32)33-12-21-20(28)10-22(34-21)27-11-16(7)24(29)26-25(27)30/h8-9,11,13-15,20-22,28H,10,12H2,1-7H3,(H,26,29,30)
INCHIAUX=RAVWDTHMIXAVBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228910
SCANS=17427
69.03344	203.832062
81.033203	4770.804199
81.040443	143.843338
84.044449	109.46637
99.042877	120.9851
108.081528	46.645596
110.059792	279.705627
127.050194	622.480469
132.04187	228.795029
136.075333	458.227966
149.033035	649.684082
153.068634	102.645599
164.071075	600.455505
225.085831	169.518738
229.0569	311.973389
247.069275	8257.168945
307.126465	138.403152
387.161469	50.003616
405.170197	1189.365967
531.213562	1514.835693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228911
PEPMASS=501.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTICASONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=WMWTYOKRWGGJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228911
SCANS=17428
41.038738	124.202675
43.018208	229.073853
55.054539	348.851868
57.033314	2400.538818
65.038071	166.108414
69.033928	306.668732
69.069427	274.298187
77.038788	1162.332886
79.001198	228.023041
79.053947	1672.351562
81.069756	451.997131
91.053955	2455.63916
92.980087	716.552551
93.016975	139.740692
93.07016	1299.010132
95.085876	741.471558
103.054237	174.292862
105.070015	2580.279053
107.085648	6571.170898
109.065895	428.012909
109.100853	1393.822876
111.077682	143.722733
113.076286	583.164368
115.054169	149.430588
117.069611	846.823853
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359.147186	117.748589
361.143188	771.500732
362.162689	113.595757
369.129364	133.019699
379.172546	251.54245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228912
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-48461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
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INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228912
SCANS=17429
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310.145203	169.0
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384.19635	353.031433
402.205475	640.444458
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228913
PEPMASS=691.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adu-S100 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
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INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228913
SCANS=17430
69.033539	69.209755
85.010452	174.613144
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136.0616	9168.888672
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250.093307	933.021973
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364.047699	50.574413
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538.002075	158.992416
556.014832	965.463684
657.066895	39.885845
691.071228	71.501778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228914
PEPMASS=315.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resiquimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O
INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228914
SCANS=17431
45.033848	312.314911
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287.152466	118.329605
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315.129578	36.92075
315.181854	18970.769531
315.202515	47.283321
316.19632	200.790283
316.519501	32.496407
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228915
PEPMASS=501.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTICASONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
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INCHIAUX=WMWTYOKRWGGJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228915
SCANS=17432
57.033508	889.717529
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361.141571	572.848083
369.133881	78.477242
501.339844	208.770203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228916
PEPMASS=426.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dival-l-DC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C
INCHI=InChI=1S/C19H31N5O6/c1-9(2)15(21)17(25)28-8-12-11(30-18(26)16(22)10(3)4)7-14(29-12)24-6-5-13(20)23-19(24)27/h5-6,9-12,14-16H,7-8,21-22H2,1-4H3,(H2,20,23,27)
INCHIAUX=BPPMYUZIZUESBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228916
SCANS=17433
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99.044037	2950.538086
110.096771	84.247452
111.985435	25.967075
112.022362	86.435852
112.034294	141.461975
112.050468	84549.375
112.063026	570.018005
112.355995	15.320094
112.707634	12.392735
112.880394	20.640188
118.087097	1094.24939
152.107697	266.212158
170.116898	825.903198
198.112991	645.409729
216.120102	171.093018
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228917
PEPMASS=331.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C12H18N4O7/c1-15(2)12(20)22-5-6-8(17)9(18)10(23-6)16-4-3-7(14-21)13-11(16)19/h3-4,6,8-10,17-18,21H,5H2,1-2H3,(H,13,14,19)
INCHIAUX=SWGJILVREPPXPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228917
SCANS=17434
38.015759	123.0
38.763115	128.0
39.022854	521.0
41.038929	956.0
42.034782	111.0
43.02935	112.0
45.033344	187.0
46.064953	331.0
54.034039	27.0
55.018242	1127.0
55.028927	483.0
55.684708	48.0
56.013355	157.0
57.033562	312.0
58.891689	11.0
59.013485	113.0
59.024345	103.0
61.033329	109.0
67.029045	111.0
68.037239	170.0
69.008247	90.0
69.021194	110.0
69.033783	1858.0
69.044785	176.0
71.013412	723.0
72.044601	11018.0
72.057297	214.0
72.095047	35.0
72.534462	24.0
72.729881	24.0
73.52903	30.0
74.373169	15.0
79.204765	88.0
81.995132	17.0
82.040398	4677.0
82.052032	25.0
83.022308	193.0
83.048996	752.0
84.52018	35.0
84.961151	120.0
87.045509	141.0
90.00528	21.0
90.055069	2695.0
90.983902	40.0
95.024788	87.0
97.028458	9151.074219
97.037918	98.0
97.044106	131.0
97.775764	26.0
101.034317	29.0
110.01239	127.0
110.03511	482.0
111.042763	2564.254639
111.130463	22.0
112.028	98.0
112.039635	56.0
112.179329	24.0
115.03949	227.0
122.035019	150.0
128.045471	11733.43457
128.055145	44.0
128.099579	53.0
128.877579	51.0
129.020264	82.0
129.09877	11.0
129.198715	23.0
129.268356	48.0
143.086914	94.0
143.564499	42.0
183.347153	11.0
204.086945	628.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228919
PEPMASS=376.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228919
SCANS=17436
42.034431	112.568336
44.050018	82.183495
45.034412	272.276642
54.033409	82.000076
56.051067	78.908646
58.065475	130.75325
72.04512	155.486313
72.080658	86.648895
86.059929	180.554626
100.076279	174.790115
107.060127	176.588364
117.057579	164.713074
119.059868	64.443565
131.060349	141.449387
132.0569	51.618294
143.059097	52.659035
144.066864	57.374371
154.065002	166.750931
155.06076	149.860901
156.06752	84.428154
157.066284	60.772228
165.06926	51.24601
166.063354	71.273865
167.060928	148.835098
167.072998	50.985332
169.077332	83.136192
170.073013	49.950874
179.059769	92.921028
180.055679	79.199417
180.067734	74.001724
181.078064	119.99424
183.087997	57.320152
185.08139	52.409317
193.075806	366.244537
194.068954	183.899307
195.09375	75.462975
196.087952	70.405945
196.098618	54.203186
197.08429	110.471558
205.07399	192.144867
206.072205	98.810272
206.085007	430.708405
208.074615	83.28521
208.086594	295.740631
209.079208	63.821808
218.070206	57.634548
219.078308	65.324921
219.091827	208.891907
220.086838	190.656006
220.098618	215.83873
221.095184	187.464478
222.088089	180.79332
222.101868	94.550705
231.067383	78.937576
231.078201	85.579414
232.07489	174.786041
232.086685	73.74176
234.091415	65.994041
234.102829	104.136467
235.09903	258.814941
236.103638	118.729324
237.114868	67.974297
245.083389	162.89534
246.10321	140.901443
247.097961	348.013885
248.108551	275.422546
249.109528	551.737183
249.115677	295.060394
262.109406	94.862709
263.107849	82.723061
263.115417	251.803268
263.128204	302.055237
264.112854	223.489395
265.117249	174.982681
273.115845	55.535545
274.108948	278.427032
274.115967	133.429855
275.1026	216.472137
275.111938	158.627899
275.132111	56.833817
276.124146	205.120148
277.119629	2314.63501
288.124359	143.703537
288.128937	86.425224
289.124115	114.514786
290.139435	1046.898804
291.122406	417.33374
292.154236	98.658295
302.120453	75.242874
303.136932	115.955566
304.132416	364.355011
305.150482	188.032135
315.134491	62.633427
316.127686	113.690636
318.146698	4580.854492
319.134766	94.32148
319.170197	67.097801
320.135223	61.765945
320.145538	90.912773
322.164886	52.448734
330.146362	132.485229
330.17569	88.929138
331.147003	52.389614
332.153931	127.157082
332.158844	104.38427
332.166473	199.672867
333.162903	91.768494
334.141785	496.909454
348.180115	266.67923
374.174286	98.684738
376.149139	68.087776
376.161713	86.099472
376.188751	57614.386719
376.212708	538.93042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228921
PEPMASS=401.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2
INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228921
SCANS=17438
42.034615	215.821625
43.01852	135.721451
55.05431	803.215881
58.065216	179.505981
70.065063	424.48877
77.038658	1717.093262
79.054832	431.174561
84.080612	1473.368652
91.054543	5474.398438
93.070145	264.704132
97.010406	130.310577
102.033112	826.795105
103.053368	591.975159
104.025421	248.871246
105.033737	742.023621
107.049103	2969.235107
110.09552	226.098831
112.113075	106.47625
113.005936	102.319412
117.070404	257.968048
119.048218	237.578857
119.0858	1485.506836
120.04425	496.474548
121.028641	544.279724
121.064919	1747.032715
124.11293	212.365311
128.062927	199.376251
129.069839	662.772705
130.040024	1062.084717
132.044342	865.933655
132.056961	450.86673
145.065201	69.441383
147.080399	5254.054688
147.096405	100.706467
164.107437	142.834686
165.996429	1080.275757
168.995499	1742.0448
184.005829	4419.738281
184.027084	69.025482
196.006302	7465.858887
196.021225	46.387863
218.153397	932.771362
238.053268	2652.464111
253.066223	77.860847
255.079437	959.634888
267.0784	2200.798828
267.087036	46.685341
293.095032	219.843491
295.11084	1141.608032
307.110474	296.530914
373.122009	151.722076
383.144775	136.944275
401.153687	10295.5625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228922
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228922
SCANS=17439
41.039112	115.167839
57.069977	8509.482422
57.078079	76.869911
57.604031	11.607249
90.994392	63.320976
94.988464	60.37965
136.06015	189.266708
162.07753	1034.559448
192.088745	806.265503
226.048019	800.896912
238.050446	117.087898
256.059387	11888.257812
256.072754	74.596016
256.080658	70.496086
274.070129	1708.564453
286.06897	235.323547
340.106384	12.009837
340.117157	370.755402
341.115967	103.319664
358.12674	3739.014404
370.12973	181.520752
442.184296	975.879822
442.199463	19.912155
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228923
PEPMASS=405.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228923
SCANS=17440
20.60561	11.0
23.825157	12.0
24.024897	11.0
26.418943	11.0
27.140669	11.0
37.750889	11.0
40.926151	11.0
50.781464	11.0
55.778511	11.0
63.293159	11.0
70.299377	11.0
70.346794	11.0
75.228943	11.0
89.349358	20.0
93.962181	11.0
102.204346	11.0
119.707405	11.0
119.810532	11.0
119.961868	20.0
120.595741	11.0
121.875443	11.0
130.663162	11.0
135.921417	11.0
140.54512	11.0
149.056503	11.0
164.55751	11.0
165.574509	11.0
168.00856	11.0
168.334442	11.0
169.976761	11.0
188.922516	11.0
216.001877	20.0
223.273209	11.0
233.152344	11.0
257.680389	11.0
260.988647	11.0
275.005402	11.0
283.307983	11.0
287.649414	11.0
291.154877	11.0
317.025543	11.0
333.074097	20.0
346.939758	20.0
350.88269	11.0
365.014404	11.0
369.432678	11.0
370.181732	11.0
380.122955	11.0
381.32428	11.0
382.57663	11.0
383.86795	20.0
389.935364	11.0
401.142639	11.0
404.711456	11.0
410.495117	11.0
414.156342	11.0
425.626251	11.0
442.53653	11.0
449.9151	11.0
466.889221	11.0
475.521545	11.0
502.737732	11.0
512.24823	11.0
519.56842	11.0
530.291626	11.0
534.916687	11.0
551.151855	12.0
573.452026	20.0
602.669983	11.0
641.350403	11.0
653.820312	11.0
658.745117	11.0
689.952087	11.0
699.473267	20.0
721.02063	11.0
722.928101	11.0
768.418335	20.0
782.290649	11.0
786.143494	11.0
793.877686	11.0
799.516602	11.0
835.057678	11.0
836.81958	11.0
849.589417	11.0
856.543701	11.0
891.609009	11.0
915.877319	11.0
952.047302	11.0
956.880127	11.0
963.459961	11.0
977.865601	11.0
1025.804443	20.0
1037.568604	12.0
1041.194092	11.0
1045.780518	11.0
1065.867188	11.0
1084.303101	11.0
1135.176392	11.0
1138.099365	20.0
1179.759644	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228924
PEPMASS=423.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228924
SCANS=17441
42.034439	81.733978
55.054646	193.148682
77.038101	846.222961
79.054893	829.987854
80.049957	766.903687
83.085289	167.874969
102.009193	195.661285
104.05014	160.172012
108.08065	324.595001
117.056435	56.023132
127.051765	66.78241
129.023071	44.635246
129.044739	330.337524
129.049545	91.928131
135.092087	208.326859
139.054565	58.171028
140.04924	372.175385
142.028641	936.082031
144.026077	116.121078
144.056396	71.087845
151.053528	424.428223
151.085815	65.725449
152.049881	52.129387
153.069305	1249.20874
155.060059	62.470684
163.054749	266.775848
165.058884	45.356567
165.06813	404.545349
166.079041	109.700081
167.082077	102.068047
168.066254	27.81432
169.065277	42.10014
171.067963	2596.873047
173.06575	667.575256
178.064209	774.061462
178.078003	267.328766
180.080399	4644.1875
181.077057	141.931732
187.060715	124.747734
189.079987	66.290054
190.065506	1294.758911
190.077759	46.789192
192.067627	1161.201416
192.079575	1944.378296
192.088974	30.827742
205.075027	1330.801025
206.098145	113.668694
207.008911	10.724347
207.091583	25160.515625
207.109344	69.694046
207.362961	24.45977
210.504608	25.360233
214.08165	45.546589
233.108414	58.784092
235.089569	162.935043
235.098404	1052.008911
241.076508	671.987732
258.101318	517.264709
278.060089	42.357319
283.106567	57.632965
294.076752	149.165085
298.113892	49.283859
298.125366	84.616943
299.12619	55.809708
321.089569	56.388878
324.153442	265.744751
341.171539	32.215519
362.137329	251.80127
377.154633	399.494537
379.151428	111.165062
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228925
PEPMASS=512.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL5195325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21
INCHI=InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=RBWMYPKAPIYTJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228925
SCANS=17442
43.053577	10.896955
68.049591	112.286423
77.039131	16.104347
79.054474	22.613171
80.049408	471.48822
80.055977	10.176085
81.055626	67.363136
81.06987	42.412861
93.070091	33.693283
94.063972	27.560398
96.080894	62.98246
97.045677	11.24632
107.073456	17.428152
108.081032	33.826859
109.065323	37.028057
110.096214	158.02829
121.064507	24.881884
122.059753	73.993637
122.096107	204.455078
122.10038	21.007387
139.086456	102.581528
140.070267	44.802677
157.097305	31.892784
163.03598	41.260769
191.031921	122.522194
247.135971	12.758678
247.143997	115.283875
258.073639	79.746872
259.143829	141.337738
286.066956	112.96064
286.075073	29.545204
300.121429	110.142181
300.129486	15.152704
328.109406	11.896012
328.11557	524.278503
328.121399	20.766575
329.123291	18.755512
494.185211	35.975315
494.192993	26.091274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228927
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228927
SCANS=17444
44.013569	42.753254
55.054104	87.35759
68.995949	62.611031
80.949371	10.396387
85.044807	52.373962
110.999008	22.438543
116.04734	16.002831
127.036057	20.107378
142.061615	54.416218
151.005478	41.671101
152.06282	16.715496
154.061249	20.199286
155.071533	30.484867
164.025833	85.122353
168.078918	64.067131
169.009598	65.868118
170.095184	114.793999
172.057266	63.865864
172.063553	55.51722
178.998657	58.103714
179.055786	49.614101
179.074005	74.180946
186.998993	28.520586
190.043564	90.494644
197.044479	40.529457
198.053024	231.314194
198.070709	75.913689
199.077545	174.539154
200.009842	17.634037
205.054825	62.142944
205.063889	99.644073
208.987656	31.719343
212.009766	91.598419
214.041931	241.55072
217.006546	35.690884
219.032715	77.085335
224.070099	52.637604
226.023376	16.139931
228.99881	148.4077
230.996094	19.568062
232.007645	36.715897
232.014328	1083.708618
232.031036	35.090019
233.047562	229.729645
236.016861	15.225219
238.08313	78.284035
239.093094	136.654358
245.019623	129.830566
247.024353	68.860847
247.056686	71.37719
249.00325	741.893005
249.00885	57.910843
251.002106	107.588524
257.994171	20.820278
274.052979	46.141621
274.059753	263.310883
274.067841	88.489227
277.051941	40.967995
317.063843	154.866165
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228928
PEPMASS=586.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F
INCHI=InChI=1S/C28H23F2N5O6/c29-18-7-3-1-5-16(18)11-23(37)39-25-21(13-36)41-28(14-31,22-10-9-20-27(32)33-15-34-35(20)22)26(25)40-24(38)12-17-6-2-4-8-19(17)30/h1-10,15,21,25-26,36H,11-13H2,(H2,32,33,34)
INCHIAUX=WOTMXIOXMUKHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228928
SCANS=17445
147.067261	1326.441284
161.04599	740.154907
217.071625	1878.137329
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228929
PEPMASS=564.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(OC(=O)Cc2ccccc2F)C1OC(=O)Cc1ccccc1F
INCHI=InChI=1S/C28H23F2N5O6/c29-18-7-3-1-5-16(18)11-23(37)39-25-21(13-36)41-28(14-31,22-10-9-20-27(32)33-15-34-35(20)22)26(25)40-24(38)12-17-6-2-4-8-19(17)30/h1-10,15,21,25-26,36H,11-13H2,(H2,32,33,34)
INCHIAUX=WOTMXIOXMUKHAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228929
SCANS=17446
45.045174	711.239868
57.033787	480.163116
70.040192	164.640884
85.028641	948.99939
93.044487	315.934235
101.022865	60.574451
104.036369	186.546097
105.044518	147.531403
107.047699	235.087326
109.044647	32258.955078
109.056831	283.022736
109.356613	19.706934
110.02256	152.378021
110.035446	79.202217
110.058937	66.491341
119.023621	1820.44751
120.059059	86.194984
121.049591	69.216522
130.040131	568.648926
134.058472	2163.420654
135.065979	2846.105957
136.051346	969.527405
136.058319	85.632484
137.03981	319.470886
144.018875	102.264442
145.051224	224.660217
146.035538	833.715759
146.057404	70.757225
147.065872	2821.993652
147.083984	61.363976
151.061249	73.949707
156.0439	29.414515
159.068024	127.455887
160.073624	59.841656
161.045822	5965.069336
161.054184	48.921474
161.080765	82.188278
162.076172	545.64447
163.060822	1317.40979
172.061707	4477.886719
172.075897	168.145493
173.045166	325.127899
173.08223	475.970398
177.069153	74.74501
179.056015	440.544922
188.056442	15431.78125
188.072235	183.872635
189.078339	187.552139
189.236206	30.666624
190.072906	610.190918
191.056976	209.710876
197.070007	203.782715
199.059769	119.348358
200.057037	1060.64563
200.087082	66.185524
201.040344	78.241081
201.075394	119.249451
201.080521	292.813446
202.059158	57.14286
202.072495	4019.355469
203.069534	44.125793
207.048813	137.076157
209.060287	59.913479
213.064484	77.283226
214.07254	546.859131
217.07193	2292.452148
226.071533	305.562531
227.057861	53.176476
229.071198	666.344177
232.082169	335.857971
238.07428	256.633301
244.083878	567.258057
247.084366	408.26358
256.081329	823.183289
265.092163	147.133423
274.094147	1054.145874
280.099731	264.363464
281.079224	69.420822
339.109894	26.099522
353.108704	227.314697
383.114105	311.132233
401.122742	175.593216
410.125671	668.323486
428.13504	3924.413086
564.013245	92.758667
564.061218	58.358459
564.125977	79.072906
564.169861	62762.328125
564.197815	1306.249634
564.55896	27.07773
565.706177	73.282494
566.287109	18.043856
566.338318	10.144892
567.068542	25.342438
567.72699	18.959953
567.890686	26.687628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228930
PEPMASS=559.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228930
SCANS=17447
43.018322	198.959549
43.055511	120.216164
55.017498	74.776077
55.054352	431.751862
59.049423	222.474884
69.034348	59.096699
71.012566	233.94487
71.049019	247.214401
77.038765	383.153381
79.054482	556.086304
83.049149	417.182007
83.052925	94.024536
89.02227	143.821365
91.05777	109.795639
92.049881	883.58667
97.027397	113.315926
97.065765	76.906662
99.080597	144.944733
101.059959	368.585175
104.049759	148.31311
115.055405	175.611893
117.057327	88.338142
120.04425	671.88855
122.040733	74.010742
127.054619	120.836479
129.066986	39.770992
133.044449	110.803238
182.095383	55.477753
238.102371	145.438782
249.09436	228.395813
250.102661	4204.535645
250.116745	152.959747
252.118011	264.353851
262.104858	131.724365
264.081604	123.029762
274.102356	71.89994
276.081268	118.141655
276.118256	1130.974121
277.12854	67.810349
279.141815	304.271667
280.141937	89.24144
290.128845	74.928642
292.149811	5588.881348
294.079559	50.955231
294.089539	53.61747
294.096832	75.921806
302.134674	172.165146
306.130524	228.582886
318.13266	55.044823
318.164581	459.543091
319.174072	45.672897
320.144073	271.115662
334.195801	49.479939
336.140411	120.301598
336.177673	239.946869
344.133209	61.742184
344.145081	194.351456
361.143616	59.766617
362.156586	1359.24353
362.197174	109.326149
369.132965	107.533775
378.223694	214.385254
379.157562	231.476654
380.166687	3413.722412
380.199219	222.698563
388.139526	155.990982
398.177307	1161.938354
402.192078	66.625916
403.191132	35.09465
404.200928	623.451904
405.195007	52.712666
407.186035	64.469772
412.172882	44.578003
413.203094	46.379139
422.212952	3438.353516
424.158966	280.497009
430.181641	269.247711
440.20224	151.021606
440.223083	14767.547852
440.247253	77.681602
441.620453	32.549278
442.596008	10.418142
449.195129	106.005028
466.203369	2656.610596
559.257263	65.371353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228931
PEPMASS=470.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ebastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228931
SCANS=17448
21.472939	64.0
23.224129	156.0
24.269552	80.0
26.809483	129.0
27.280766	138.0
31.837223	109.0
34.820499	74.0
36.521992	125.0
44.559254	96.0
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50.404984	135.0
57.070335	107.0
58.70261	121.0
74.704033	115.0
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92.213493	98.0
104.343079	108.0
106.074867	103.0
117.068901	111.0
118.078789	262.0
119.082726	126.0
123.099159	111.0
124.586555	131.0
127.098969	111.0
127.767387	84.0
130.218292	24.0
131.082428	192.0
132.09433	334.0
133.099884	105.0
141.070679	200.0
141.080002	114.0
146.074493	99.0
151.053085	511.0
152.062332	6492.514648
152.071716	164.485397
152.080261	102.0
153.361282	27.0
153.42157	38.0
161.09613	6363.990723
161.109497	292.041992
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164.323868	41.0
165.053513	131.0
165.070068	5503.386719
165.999176	24.0
166.106445	71.0
166.171234	45.0
166.766998	117.0
166.831909	23.0
166.892776	87.0
166.902908	83.0
167.00235	36.0
167.036865	33.0
167.071228	81.0
167.08551	73048.0
167.101227	274.0
167.113998	44.0
167.191055	105.0
167.207413	28.0
167.221634	76.0
167.235855	41.0
167.288666	27.0
167.460861	30.0
167.626038	44.0
167.798935	65.0
167.835556	45.0
167.84166	26.0
167.994293	31.0
168.037048	21.0
168.057419	60.0
168.071671	46.0
168.103317	292.474152
168.1633	22.0
168.246826	26.0
168.360931	51.0
168.412766	56.0
168.466919	65.0
168.534195	30.0
168.674911	44.0
168.723633	54.0
168.778961	46.0
168.885666	73.0
168.991226	64.0
169.297623	41.0
170.796814	23.0
173.223328	28.0
188.124619	80.0
202.711594	78.0
203.118774	67.0
203.143066	8043.714355
203.172501	32.0
203.304611	37.0
203.676529	28.0
204.841507	36.0
205.295837	58.0
268.169769	93.0
279.918549	120.0
282.006195	88.0
284.199585	56.0
285.203949	97.0
301.670471	41.0
302.210907	322.0
470.302673	101.0
471.434174	73.0
472.304169	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228932
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-48461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228932
SCANS=17449
43.017769	85.326927
52.030842	42.848736
53.039089	109.489182
55.017578	68.155334
55.055561	112.74353
65.037209	534.316223
65.047516	57.39782
77.038559	3762.408203
77.049667	57.17178
78.046303	936.432678
81.070236	110.235817
90.032898	266.209717
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91.054245	15186.023438
91.065689	125.095848
92.026093	497.55835
92.04921	89.166031
93.069855	544.489868
94.041214	1331.56665
94.050766	46.823112
103.055275	262.853088
105.032478	72.221756
105.045456	147.15271
105.069778	1801.747803
106.040565	505.794037
106.065376	340.265717
107.048798	1445.423706
108.044739	576.201599
108.057121	573.126648
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117.058426	176.388336
117.069916	6474.187012
117.080078	151.574112
117.085892	68.307831
118.064308	162.176239
118.080139	91.980553
119.036453	54.054115
119.04631	225.439362
119.086403	320.096283
120.041153	78.181442
120.056297	734.953247
121.037018	78.248604
121.06501	49140.546875
121.077965	452.526703
121.734444	45.19083
122.059937	5608.528809
123.079369	196.344528
125.062088	57.812073
127.056786	194.976593
128.053619	49.115959
128.061462	795.548218
130.064987	1910.039673
130.07756	656.654663
131.051147	112.418633
131.08606	2587.541992
132.044464	335.048096
132.055679	167.515839
133.065262	1192.886475
134.061996	706.62854
135.031326	1338.866821
135.043015	141.447632
135.048828	54.211624
135.055054	129.383301
135.079926	535.792969
136.076202	321.960205
137.059616	3690.635742
141.068573	175.166351
143.085449	800.704651
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147.068054	1647.458984
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149.025284	72.138069
149.047516	218.122055
149.06163	42.739635
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162.091461	5876.182617
163.065659	54.115498
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171.0793	152.210312
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174.102173	62.478813
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175.098312	59.855518
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176.071045	642.93927
177.07988	67.43782
183.068665	101.693756
187.0793	53.603771
188.070557	962.227295
189.086365	86.087662
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196.08847	57.427162
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201.078888	57.724426
202.085678	68.117279
210.091461	88.310234
210.100189	60.419941
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216.102463	1122.593018
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233.117798	141.925034
233.126892	65.260414
238.135666	328.673431
242.118073	741.151611
254.082581	99.14785
254.154739	178.458374
255.162842	73.248871
261.127045	53.658978
263.131989	55.216942
266.154816	649.617554
269.103027	98.877617
276.138489	670.207153
279.135437	61.841248
280.133057	145.632187
280.139313	41.790134
281.139984	168.556549
282.110291	51.596233
294.148132	2247.239502
384.196594	157.177658
402.204803	209.412842
403.206421	140.118896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228934
PEPMASS=315.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Resiquimod [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOCc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O
INCHI=InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
INCHIAUX=BXNMTOQRYBFHNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228934
SCANS=17451
43.05389	113.457748
45.033413	83.851807
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55.05405	1332.592896
55.960011	26.418819
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71.37001	29.491285
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108.737	29.052362
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141.044525	969.788574
153.044739	1001.019958
154.066467	77.862297
155.059738	374.885956
155.076599	39.057594
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157.063843	201.833954
166.063019	328.680054
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197.082153	25803.902344
197.094635	200.516068
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210.102264	401.069305
212.097534	182.164154
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213.076248	293.665039
218.072662	89.322548
219.076813	93.615837
222.08992	328.396759
224.117416	158.490891
227.092789	535.349792
234.087723	30.814054
234.103455	615.391296
235.097626	634.867676
236.084824	62.68874
236.106216	2875.050049
237.099838	41.519142
239.127182	601.897095
243.12471	638.767456
250.861938	37.129902
251.129303	22247.09375
251.147018	102.605606
252.10968	132.134094
252.338181	25.808214
252.398071	14.651254
253.017258	24.129808
253.108582	635.997375
253.121399	80.745659
254.374557	39.292877
269.139801	5694.420898
287.151245	154.181717
297.171814	147.407379
315.181274	21212.480469
315.198151	237.968704
316.16745	49.315239
316.554077	14.626059
317.836853	11.934328
793.762329	11.05648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228935
PEPMASS=501.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUTICASONE PROPIONATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
INCHI=InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
INCHIAUX=WMWTYOKRWGGJOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228935
SCANS=17452
55.054047	77.808952
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67.053413	61.617279
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101.07798	73.650803
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113.076263	234.337936
115.054993	154.053833
117.068535	217.155121
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187.092377	234.109894
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237.166229	71.799576
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249.12709	324.676208
251.144165	730.956177
252.108704	73.140404
257.131927	245.43306
260.12207	581.630737
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275.142822	3245.824951
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288.113953	52.639801
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359.146973	121.677155
361.143982	453.819458
389.134705	64.600479
501.347595	86.997765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228936
PEPMASS=426.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dival-l-DC [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2ccc(N)nc2=O)CC1OC(=O)C(N)C(C)C
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INCHIAUX=BPPMYUZIZUESBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228936
SCANS=17453
25.24317	177.0
25.275534	26.0
37.306328	11.0
44.211811	97.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228937
PEPMASS=691.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Adu-S100 free acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC4COP(O)(=S)OC5C(O)C(COP(=O)(S)OC4C3O)OC5n3cnc4c(N)ncnc43)c2ncn1
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INCHIAUX=IZJJFUQKKZFVLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228937
SCANS=17454
82.041183	14.026678
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556.027039	34.32238
557.008972	44.694477
557.033508	53.498077
561.144775	38.362202
691.060303	57.189751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228938
PEPMASS=331.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C12H18N4O7/c1-15(2)12(20)22-5-6-8(17)9(18)10(23-6)16-4-3-7(14-21)13-11(16)19/h3-4,6,8-10,17-18,21H,5H2,1-2H3,(H,13,14,19)
INCHIAUX=SWGJILVREPPXPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228938
SCANS=17455
41.038803	403.004578
46.06535	139.855042
69.033188	1491.963745
72.044289	6035.90332
76.935806	14.433769
82.039978	2573.158203
90.055183	1949.210449
97.028442	7294.478027
110.035675	861.383667
111.041992	1230.464478
128.04512	10084.649414
144.065567	374.197296
197.572266	10.343377
204.088211	1109.718628
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228939
PEPMASS=376.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228939
SCANS=17456
39.023373	70.058197
41.038937	54.874329
42.034348	107.917732
43.018253	82.835876
44.049385	114.359657
45.033878	88.060333
55.0541	46.437222
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58.064842	49.020355
67.054161	46.793594
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82.052177	48.330582
83.060432	132.85936
86.059555	101.667709
95.058861	59.258759
100.075264	213.682129
104.049637	63.151588
116.049026	44.316853
132.066238	58.228504
154.05217	45.856888
154.065704	77.065353
155.06044	164.815506
166.065216	53.292366
167.061569	108.874237
168.068481	131.328583
168.080856	54.416878
169.073959	57.642471
179.058594	90.577049
179.061584	61.085758
179.072769	90.733391
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182.084824	98.108536
183.091309	46.07095
192.068527	74.834114
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194.07106	101.31781
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250.109085	132.540649
262.109863	195.580627
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263.123962	51.818047
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265.118317	67.008652
274.109863	173.66832
275.110474	110.938087
276.111725	90.672241
276.126099	92.392746
277.119873	1771.897461
277.13501	54.369125
288.124084	159.113113
289.121979	104.217865
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290.140045	876.656006
290.146271	47.895321
291.114502	76.375687
291.123199	434.639709
291.134827	500.42218
292.154419	55.403732
302.144135	50.230064
303.138092	48.644016
304.13089	235.971451
304.143677	65.03685
305.152435	195.513031
316.127838	69.76152
318.146332	3483.026123
319.143036	90.65921
320.135284	50.136097
331.153748	101.521011
332.15979	233.151489
332.163086	156.903107
333.141571	44.319214
333.168793	50.466858
334.140228	502.259155
346.174957	45.48357
347.173553	43.814709
348.181213	284.891083
349.174683	75.129417
374.176422	49.912167
376.162323	99.930527
376.188324	46791.039062
376.211517	491.483246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228940
PEPMASS=398.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1876467-74-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1
INCHI=InChI=1S/C20H21N7O/c1-13-12-28-10-9-27(13)18-11-15(17-5-8-23-26(17)2)14-3-6-21-20(19(14)24-18)16-4-7-22-25-16/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,25)
INCHIAUX=YBXRSCXGRPSTMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228940
SCANS=17457
24.92716	11.56715
287.228577	10.751251
398.157898	57.999104
398.174988	94.264664
887.665344	11.104477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228941
PEPMASS=423.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2
INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228941
SCANS=17458
26.401148	10.786709
28.566545	10.786709
94.689171	11.465229
218.151566	53.463593
377.32901	11.697274
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228942
PEPMASS=401.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2
INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228942
SCANS=17459
42.033379	27.262676
43.018124	86.759995
51.023357	81.378571
53.038799	69.183464
55.054413	573.204651
55.467949	11.890394
56.049683	199.620529
63.023487	48.835552
65.044388	24.276793
68.049782	108.704269
70.064926	527.268616
77.038406	1098.339355
77.044693	99.990585
79.053879	332.935944
84.080475	1022.668518
91.054321	3406.102051
91.063049	91.577919
91.067261	35.307259
92.051102	43.879227
93.069801	229.321793
102.032974	365.893646
103.053268	366.570862
104.024612	227.949631
104.04911	369.401367
105.033722	565.836365
105.066978	56.547562
107.048882	2149.31543
113.004982	14.836095
117.069107	302.044708
119.050011	126.33847
119.084969	1262.4198
119.092987	104.65789
120.020744	139.845612
120.044121	226.144974
121.064331	910.215576
124.111671	103.046623
127.053596	24.64871
128.060226	99.878647
129.070007	417.484955
130.03978	756.154541
131.049759	24.334578
132.044067	700.685547
132.057358	508.274414
145.064545	158.421417
146.097488	29.386995
147.080078	3724.966309
148.087585	15.189178
155.059082	57.894402
165.112503	37.410889
165.996002	591.228455
168.995407	1263.769897
170.88443	20.273123
184.006363	3027.75415
184.022324	39.153522
186.001114	76.141136
196.006256	5388.521484
196.020721	132.982086
197.00119	91.770615
198.355591	19.876867
218.153671	515.444946
235.054077	81.539131
238.053787	1958.321777
238.063095	63.417469
255.080093	541.732422
267.080048	1698.591187
269.07663	34.364193
281.096893	70.852417
293.095123	148.654541
295.110138	526.99176
295.121979	92.264069
307.112427	81.126312
339.869324	13.079161
373.124023	84.191422
401.152466	6489.944824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228943
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ADEFOVIR DIPIVOXIL [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
INCHI=InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)
INCHIAUX=WOZSCQDILHKSGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228943
SCANS=17460
37.407307	58.203777
41.038506	384.369537
57.070015	10540.018555
63.211155	29.588425
94.989799	54.018661
109.005463	84.610756
135.066315	97.296989
136.061127	309.048126
162.077698	1184.246704
192.08754	1687.793457
208.083878	33.785603
225.829086	15.095747
226.048416	548.814697
226.063492	46.576775
238.050018	48.357525
239.053741	52.336956
255.870789	34.340691
256.059357	16537.080078
256.079346	173.453354
256.743286	23.215048
256.918762	27.345718
257.33252	25.539894
258.060425	35.353348
274.070038	1953.622681
286.069427	275.364594
340.117371	943.110962
358.127502	5396.034668
358.247467	13.018788
359.849152	23.268728
370.127625	219.06459
442.185944	1558.867798
442.196442	22.804741
472.200165	86.010071
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228944
PEPMASS=405.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228944
SCANS=17461
20.049013	11.0
21.282646	11.0
21.716677	11.0
26.721689	11.0
27.790878	11.0
29.233234	11.0
41.10112	20.0
42.203938	11.0
42.686909	11.0
54.146027	11.0
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60.468925	11.0
80.954491	84.0
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90.77124	11.0
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100.915802	11.0
110.981293	11.0
138.360031	11.0
148.722809	20.0
156.380829	11.0
178.521866	11.0
183.074921	11.0
185.114288	77.0
190.154907	11.0
207.09549	54.0
212.246521	11.0
225.838531	11.0
233.992432	11.0
244.525665	11.0
252.557785	20.0
271.14859	11.0
274.979309	11.0
284.032715	11.0
323.891144	11.0
335.606842	11.0
360.735779	11.0
395.918762	11.0
405.34964	11.0
406.020264	11.0
429.868225	11.0
462.264709	11.0
464.604462	11.0
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501.674652	11.0
515.017395	20.0
526.587219	20.0
526.616089	11.0
551.365662	11.0
556.392639	11.0
589.700439	11.0
638.164062	11.0
672.594849	11.0
679.193298	11.0
680.618469	11.0
700.112427	11.0
725.471802	11.0
758.878418	11.0
768.531494	11.0
829.448059	11.0
840.83136	11.0
911.765381	20.0
928.765015	11.0
950.099854	11.0
953.66626	11.0
957.278259	11.0
1004.656067	11.0
1004.994629	21.0
1021.492615	11.0
1076.445679	11.0
1105.495728	11.0
1145.45459	11.0
1178.799316	11.0
1251.54248	12.0
1272.454224	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228945
PEPMASS=423.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=losartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
INCHIAUX=PSIFNNKUMBGKDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228945
SCANS=17462
55.054726	62.427986
57.070072	69.628227
67.055191	66.52774
77.038864	951.287659
78.032265	106.701385
79.054451	603.070679
80.049347	479.227966
81.069183	53.881607
83.087463	107.428299
91.054596	61.510311
102.010437	155.0784
104.049522	90.021454
106.065567	53.854729
108.08091	360.245026
115.006119	72.786125
116.048546	35.992905
117.055771	88.652061
127.056534	63.054367
128.061264	31.302469
129.021347	236.766266
129.044174	493.999115
129.071198	38.818478
130.037338	34.381023
131.018616	22.692583
135.091354	312.689758
140.048218	254.830338
140.680115	14.026633
142.029099	1234.297852
142.040024	78.034615
143.03685	53.296253
144.023254	99.411644
144.057678	286.706268
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151.054688	375.723785
151.086487	47.520481
152.061966	752.632507
153.062256	31.051033
155.086365	34.380909
158.134933	18.869539
163.054871	216.839249
164.048904	100.078163
165.069427	530.996582
166.065369	161.266907
166.077637	250.476181
169.067566	25.768156
171.067902	3167.064941
171.114044	12.612425
172.065948	40.402306
173.06427	455.34079
177.056473	48.753323
178.065399	603.424011
178.076828	256.348145
179.0616	40.715023
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179.084579	92.517044
179.845078	28.356354
180.058456	77.423103
180.080505	5366.354004
180.088837	59.515999
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180.877472	10.674171
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189.05925	47.246662
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190.065186	1259.299927
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192.066757	1075.119751
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205.076477	1234.9021
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207.107574	118.471031
207.227921	18.82621
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208.084702	38.20945
208.110138	27.342672
208.126419	26.798679
208.184235	10.254631
208.325272	28.159723
208.516022	13.87228
214.06636	42.131737
231.091095	100.302681
235.097855	1213.209595
241.076523	442.363708
243.092392	105.862877
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257.090149	77.93145
258.102356	626.791321
258.119202	14.698359
259.08963	47.486656
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282.107269	121.911476
294.080475	64.463989
295.111328	58.903332
298.122742	167.259323
311.132996	71.184601
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321.089233	29.171976
324.149139	155.017181
324.154602	97.38633
341.175262	393.89386
350.138489	33.656948
362.140625	316.491638
377.151184	293.313782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228946
PEPMASS=512.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL5195325 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CN(C(=O)COc3ccc(OC(F)(F)F)cc3)C(C(=O)NC(C=O)CC3CCNC3=O)C21
INCHI=InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)
INCHIAUX=RBWMYPKAPIYTJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228946
SCANS=17463
68.049355	107.478828
77.038826	17.107622
79.054604	12.768395
80.049355	403.980133
81.069435	20.354019
93.069557	20.420134
94.065331	27.424746
96.080704	58.469238
97.04435	18.462025
97.074722	12.286959
107.07283	23.480368
108.081413	31.033392
109.064659	35.939121
110.059196	11.015878
110.096062	154.998886
121.064285	15.973905
122.059616	49.297802
122.096207	194.392685
136.076889	10.541177
139.086105	59.385696
140.070175	51.478371
157.096451	13.735836
163.036667	37.967983
191.031616	98.705238
247.143967	97.027596
258.071564	22.325338
258.077515	18.154533
259.144104	88.863068
286.068451	118.657677
300.11441	17.297138
300.120605	109.50676
300.127197	15.400887
328.10379	11.290029
328.109894	27.3375
328.116028	327.685822
328.121216	16.426392
494.193695	21.517399
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228947
PEPMASS=439.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Repinotan [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
INCHI=InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2
INCHIAUX=YGYBFMRFXNDIPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228947
SCANS=17464
38.963055	185.18013
139.004578	23.361691
188.918076	21.20912
283.917633	21.931677
439.112701	35.888142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228948
PEPMASS=317.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=214287-99-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1Nc2c(cc(Cl)cc2)C(C=CC2CC2)(C(F)(F)F)N1
INCHI=InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)
INCHIAUX=UXDWYQAXEGVSPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228948
SCANS=17465
44.013409	44.29195
46.006241	10.913644
55.055134	102.663345
56.049377	31.088308
65.038528	34.669144
66.013542	39.140793
68.993828	26.568268
72.024788	10.507948
78.032593	14.697824
127.035385	24.315651
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151.007996	37.457264
151.016632	15.19857
152.061279	62.790596
153.039612	27.220001
154.064011	19.295448
156.073303	31.064871
163.032791	11.402201
164.025803	20.421717
168.07869	31.988024
169.00856	36.32682
170.094757	76.990547
170.09906	25.158981
173.05925	15.350396
174.049728	12.466443
178.999908	48.779961
179.070679	53.289707
182.016479	61.742886
183.040176	23.434879
185.042145	17.373905
189.035522	32.170326
193.036255	24.325363
194.023773	38.56765
198.052292	266.138977
198.071121	117.732239
200.008392	31.964808
201.001373	22.890961
204.053192	15.397015
204.062775	45.610786
207.03302	47.570808
211.060623	31.044437
212.008377	140.667526
214.041748	210.988724
219.028458	30.089291
219.084305	34.297916
219.092072	14.786818
220.034424	40.541954
224.067642	63.219803
225.011414	18.416885
225.989609	20.85906
227.059601	10.996225
228.998123	16.867168
230.004578	31.304235
232.008545	13.087188
232.013916	330.521057
232.023209	50.62571
232.034683	41.559399
233.013992	19.58857
233.048569	87.192505
233.990021	13.556417
234.000946	18.212906
234.011551	79.723099
234.048584	190.035126
236.014145	20.13221
238.085388	31.594357
239.090317	54.550606
243.015533	78.546432
244.851593	10.07586
245.009171	31.795694
245.020767	135.50412
247.019897	24.145142
249.004028	509.063141
249.996826	31.283089
250.011749	39.809231
250.021317	22.413254
250.99826	49.94891
254.052567	51.364845
260.031952	13.858752
274.060333	177.420731
277.056213	17.538713
279.054169	20.022028
317.066864	202.871094
318.340088	10.458856
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228949
PEPMASS=559.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=atorvastatin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
INCHI=InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)
INCHIAUX=XUKUURHRXDUEBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228949
SCANS=17466
41.038315	34.467911
43.018368	134.613831
43.054623	129.347427
53.04126	27.384628
55.018147	63.080132
55.054741	289.033539
57.032784	91.505005
69.0709	136.229507
71.012054	322.05188
71.017754	54.076103
71.048866	146.30835
73.028816	58.001751
77.038818	615.9729
79.053886	622.49585
83.048973	612.768616
89.023201	253.439346
92.049294	936.10376
97.028427	114.618706
97.06485	192.849319
101.058777	271.341553
106.066071	116.106361
107.049721	87.43988
109.044731	64.269997
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120.044098	1282.90564
120.050873	149.398056
125.059265	130.528702
127.052689	60.094795
132.043533	95.711006
135.047714	61.195889
146.053375	55.659874
170.104813	71.682587
210.072403	47.397053
238.101059	302.196167
248.083939	136.077377
250.102554	4471.833008
250.117828	122.681458
252.0289	14.001796
252.121475	287.558167
260.092194	50.389931
262.102905	139.853699
264.120178	79.881943
276.081207	172.837112
276.117371	1384.149536
277.113281	131.034256
279.143066	104.746239
280.147003	615.455688
290.130676	48.82584
291.142456	71.007668
292.149628	5385.899414
293.162628	115.406418
294.092346	122.879601
294.13147	170.848068
295.152069	31.496023
295.172791	252.528183
302.098785	73.087166
302.135895	190.614029
306.127716	238.558014
316.14975	100.112839
318.127045	84.607376
318.163055	474.663025
320.142639	330.183746
320.156708	74.915092
320.173584	62.565178
336.141785	166.329697
336.160645	34.705936
336.177582	317.978058
344.149963	60.529915
345.151428	86.69458
360.135986	151.793976
360.210114	70.856239
362.153839	1716.001587
362.1922	109.056183
364.226654	14.783036
368.179047	55.959652
369.137939	138.956833
378.226501	44.475315
379.157471	179.622223
379.226501	103.869804
380.165161	3866.371826
380.185486	107.119568
380.199646	478.657593
380.367676	27.615013
381.882355	11.914593
388.135956	274.924683
398.176178	1164.261597
402.187378	46.2341
404.20285	1157.374146
406.180359	60.362545
407.187622	92.27079
412.170319	57.329636
412.191254	26.305878
420.797058	21.299072
422.212036	3007.577148
424.155029	456.776184
426.164825	57.220032
440.201996	70.920876
440.222656	16079.775391
440.244629	150.917709
440.272614	10.687713
440.310852	33.402935
440.405487	37.551086
441.673004	16.506441
448.192719	127.963676
466.20285	3224.65332
517.209106	87.028458
559.260071	60.193111
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228950
PEPMASS=470.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ebastine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
INCHI=InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
INCHIAUX=MJJALKDDGIKVBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228950
SCANS=17467
37.802967	10.497731
79.095711	60.226891
93.069786	105.140671
115.055168	89.638405
118.076538	131.963699
141.068542	186.193695
151.052628	341.989502
152.061996	7146.219727
161.096237	6437.51709
161.105362	156.800003
161.11615	75.298065
165.069733	6779.151855
166.095139	51.163361
166.768845	16.968235
166.994064	39.068066
167.085419	82332.867188
167.101059	689.290894
167.280365	15.524958
167.459656	43.995461
167.467453	58.4342
167.719437	38.56126
167.988037	46.45689
168.057022	38.0
168.118332	11.990925
168.14888	40.859329
168.285187	52.70578
168.292557	30.787415
168.383163	40.411514
168.488144	10.497731
168.534012	19.027227
168.733902	21.534033
168.900223	36.443279
188.11969	556.075439
203.142914	8046.853027
203.154572	110.497734
284.203461	122.397896
302.210876	329.264618
1187.399658	10.497731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228951
PEPMASS=509.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O
INCHI=InChI=1S/C25H36N2O7S/c1-13(2)17-8-18(14(3)4)23(19(9-17)15(5)6)35(31,32)33-12-21-20(28)10-22(34-21)27-11-16(7)24(29)26-25(27)30/h8-9,11,13-15,20-22,28H,10,12H2,1-7H3,(H,26,29,30)
INCHIAUX=RAVWDTHMIXAVBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228951
SCANS=17468
24.577662	11.0
26.063295	11.0
31.324379	11.0
35.674568	11.0
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42.030659	106.0
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53.038731	1832.0
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81.374733	35.0
81.532074	38.0
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82.133064	87.0
82.342438	24.0
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450.98819	11.0
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563.140747	11.0
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604.49884	11.0
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953.899048	60.0
999.182556	99.0
1148.69397	20.0
1203.838379	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228952
PEPMASS=531.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O
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INCHIAUX=RAVWDTHMIXAVBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228952
SCANS=17469
53.038799	127.003372
81.033401	2382.566162
82.02829	65.529678
91.052773	12.88517
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108.080238	75.801453
124.039314	90.572624
127.049149	226.238113
132.042816	182.130875
136.07637	118.472427
149.032867	530.199829
164.069916	204.630722
193.487381	12.663415
207.076477	92.348595
225.085815	88.879974
229.060059	216.330963
247.068924	6991.729492
247.09317	43.80315
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307.135803	243.324539
384.674316	12.663415
405.169159	512.67218
531.213745	1175.014648
532.206848	107.276642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228953
PEPMASS=424.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-48461 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228953
SCANS=17470
37.563862	10.330114
53.634109	11.0
80.977104	10.669886
156.970596	10.669886
366.437836	10.669886
500.352814	10.669886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228954
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sch-48461 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228954
SCANS=17471
29.942114	59.794476
42.547924	41.201382
51.023182	217.310349
54.394398	54.665348
55.053101	73.041489
63.023083	20.344131
65.038177	679.956238
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77.038498	4678.327148
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81.032913	220.82576
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90.033241	231.459335
91.041374	133.769409
91.054237	18837.138672
91.063011	323.099945
91.45018	15.555737
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92.045921	104.262352
92.163826	21.967148
93.032303	100.917191
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117.069763	7790.769043
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118.0662	208.102814
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121.078072	747.790771
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121.750397	38.319771
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128.061661	1000.217224
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147.067291	1762.305298
147.080246	4257.470215
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148.051285	360.92688
149.046265	279.030548
149.082047	400.255035
150.055069	5475.792969
155.06015	121.84861
155.072525	388.057617
157.051743	38.783588
157.064682	106.80497
158.059982	354.715851
158.072281	345.210876
159.080612	451.429321
160.08934	268.172577
161.09584	1874.365845
161.106781	79.504532
162.054703	794.39801
162.091019	7392.92334
162.10849	27.851904
172.074615	714.526489
174.054184	109.917969
175.075745	870.519226
175.111832	632.287109
176.070084	1088.187622
183.068054	25.362967
185.09671	29.156298
188.070374	1551.76709
190.086227	385.726959
202.086533	127.726151
203.094269	76.422836
210.089981	68.647255
211.1017	138.118546
213.115524	81.088562
216.102692	1856.919556
233.124298	108.338295
238.133392	257.605835
238.140839	48.05624
242.117142	1815.980591
250.122589	95.152237
254.15274	59.772717
261.115479	70.976707
266.119446	210.594879
266.15387	846.30426
268.097412	46.799763
270.111206	169.575897
271.116272	100.808067
276.138641	675.808472
276.160065	68.851402
279.134827	119.383926
280.133606	181.52681
294.149017	3404.036621
384.194275	334.767883
402.205719	405.989746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228955
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228955
SCANS=17472
39.022747	270.586029
41.038551	171.544296
42.033886	3225.966797
42.039154	130.699722
42.044182	44.490726
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43.036869	10.244003
43.054527	226.444824
44.051083	56.935966
45.033653	521.610657
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53.040367	89.06192
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55.054436	191.929733
56.049488	738.805481
57.056026	66.304848
58.064903	606.190063
68.049248	968.546082
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70.028061	44.119858
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70.064705	20911.080078
70.073105	108.177834
70.077728	94.415245
70.404137	35.420246
70.61779	16.843819
71.06105	35.985703
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84.080482	7922.904297
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84.52459	24.676792
85.051514	391.26535
85.088928	51.019958
86.058952	114.15831
86.066032	113.290741
86.096062	2734.38623
86.102013	43.461971
87.063004	79.115334
94.063965	87.251122
96.080307	235.514496
112.076126	151.518768
113.081245	66.521561
113.876404	20.108501
113.916435	42.445217
113.99408	13.863167
114.014206	19.116058
114.029335	138.701614
114.046219	71.094635
114.059242	96.71537
114.071999	174.634018
114.079399	94.615562
114.091263	149777.359375
114.104309	2827.072021
114.182953	20.061295
114.221848	16.331989
114.401215	284.327209
114.408501	174.531631
114.54335	20.435528
114.697327	50.058144
114.712242	34.314465
114.725365	21.227144
114.763741	47.14439
114.77446	28.729414
114.784386	22.249674
114.817833	37.364853
114.837845	18.75507
114.85675	18.031981
114.868797	27.056675
114.886909	31.985956
114.89386	39.59721
114.907913	33.492115
114.919334	11.803973
114.933548	26.952093
114.985985	54.472218
115.006096	26.292482
115.025276	14.81249
115.03347	22.927029
115.087044	32.954708
115.105499	116.612885
115.245705	13.934228
115.271416	23.092606
115.286156	11.421128
115.394493	10.79425
115.44735	14.632667
115.551529	22.420013
115.561676	22.001911
115.571342	18.58679
115.843422	17.428841
115.886276	24.844727
116.02877	19.255966
116.075256	29.615107
116.312386	19.340893
167.072433	18.489578
180.082214	73.820816
208.076538	62.034695
251.11618	163.20842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228956
PEPMASS=520.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O
INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)
INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228956
SCANS=17473
36.765869	105.0
39.023178	123.0
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441.114868	98.0
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520.09491	1031.307373
520.14978	108.0
522.083191	163.0
796.105652	11.0
880.366089	11.0
1138.9198	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228957
PEPMASS=407.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3126865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1
INCHI=InChI=1S/C12H15IN4O4/c1-4-15-10(14)7-5(13)2-17(11(7)16-4)12-9(20)8(19)6(3-18)21-12/h2,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16)
INCHIAUX=SHBDPJFAMJHMOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228957
SCANS=17474
42.033989	268.548828
45.033363	59.912811
55.01857	109.023376
57.033478	278.458923
64.015587	52.446728
71.012413	299.517212
73.028282	180.427795
80.038185	158.559952
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104.036316	110.066933
106.03978	66.883369
106.052338	158.833237
107.047523	5866.416992
108.046028	173.269043
108.063271	86.554749
131.047501	5138.791504
131.058868	209.635406
132.040787	38.724159
148.074234	17814.265625
148.088547	199.253387
148.095917	75.019936
149.307266	19.620089
216.927689	80.822548
257.950623	510.368927
274.758118	42.777081
274.893707	26.329638
274.937775	51.608742
274.959259	127.507103
274.979492	80633.226562
274.99884	1064.569458
275.282898	16.798548
275.462311	48.553165
275.471954	59.716255
275.659485	24.603085
275.742767	30.253267
276.143219	16.837776
276.157593	28.301979
276.203552	18.848534
276.558167	12.18546
276.610901	25.728409
276.652557	18.473427
276.938538	19.494381
277.319061	10.582913
277.504089	24.37092
277.518066	29.481997
347.003571	35.147064
407.021851	1082.453003
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228958
PEPMASS=326.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228958
SCANS=17475
61.011887	119.0
113.018463	132.0
127.023758	118.0
131.041382	74.0
188.947342	20.0
215.751541	11.0
325.117676	61.0
380.954437	11.0
400.863892	11.0
414.231018	11.0
487.332367	11.0
800.703308	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228959
PEPMASS=391.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228959
SCANS=17476
49.00816	62.193695
51.023491	329.311951
62.015236	41.81036
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77.038422	2709.115723
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104.049095	25981.601562
104.060318	158.958221
105.022118	51.391548
105.033287	5632.885254
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194.083282	30.440384
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195.099411	125.576134
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219.092285	72.0411
220.076233	70.582634
221.070831	40.375183
222.082153	43.521778
222.090698	59.120369
223.085083	273.291656
224.076065	31.453152
224.090088	118.464844
225.082275	1586.139648
236.094803	63.616283
237.102066	806.538208
247.084534	71.962563
264.836304	43.933712
264.994904	95.281395
265.020691	75.700317
265.081635	53.570316
265.097565	77029.21875
265.116943	1006.99176
265.569458	39.569603
265.579926	72.707504
266.08551	75.581253
266.269165	31.114538
283.108643	186.175751
373.14624	276.447418
374.140594	70.251808
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228960
PEPMASS=373.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228960
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228960
SCANS=17477
23.269941	11.0
316.062775	11.0
347.722504	11.0
641.347351	11.0
658.274414	11.0
812.873047	11.0
912.150024	11.0
955.204712	11.0
1028.194824	11.0
1156.286011	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228963
PEPMASS=346.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1
INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24)
INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228963
SCANS=17480
21.729803	53.284901
39.022194	28.886011
41.038525	233.985596
43.017517	63.622944
43.054401	311.156342
45.033939	163.507492
50.014954	97.879814
51.02272	543.532104
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69.033493	212.861938
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73.028236	422.603333
74.031868	28.801188
76.99807	52.734566
77.031654	38.444313
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77.049393	363.0802
77.055832	51.882023
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77.540405	22.382357
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78.048424	60.843342
78.30674	18.997036
81.033104	82.687683
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104.913101	89.566719
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104.963081	70.175484
104.967293	15.16428
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104.997444	74.86367
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105.018082	57.665768
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105.2286	14.810358
105.330643	280.539124
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105.53196	17.867529
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105.593979	18.771759
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105.624008	25.142229
105.647507	16.998957
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105.717735	22.267128
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105.76461	17.186094
105.801102	22.787624
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105.858109	25.628628
105.868477	17.866192
105.92247	21.500469
105.947884	52.891937
105.959175	21.68622
105.972359	23.335142
106.023788	43.094601
106.046211	132.106262
106.133118	18.561268
106.152237	14.048301
106.178116	14.434513
106.196739	13.942986
106.236557	13.709016
106.272537	21.428347
106.34761	25.134962
106.375427	16.413685
106.38942	30.490419
106.662788	18.703976
106.703941	18.924299
106.890892	15.703078
107.088181	17.098471
109.039459	817.306335
109.157318	19.903572
110.023254	154.656464
117.053719	438.728485
127.050156	1444.766968
212.076874	69.47683
212.082123	823.526489
230.092239	17109.333984
230.102402	48.778786
230.113831	54.642544
230.640427	19.055496
231.10527	23.550871
232.095978	30.520893
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228964
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228964
SCANS=17481
44.049084	235.852936
46.065258	1350.253418
46.072742	11.887774
65.038818	118.678932
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84.079964	214.363937
85.010704	21.138824
91.054298	570.977051
92.048409	85.559639
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93.05954	85.344719
105.069786	120.898636
106.063744	101.081024
106.070496	118.486122
107.085098	1773.029785
107.093788	51.927723
108.080597	2370.474609
108.091446	241.251587
109.101402	484.019775
117.859123	11.777892
121.028442	32.938313
123.104294	156.480759
124.075363	2688.21582
124.112534	252.237411
125.098518	12.570315
136.043015	13.517148
136.06395	209.468002
136.075546	44131.613281
136.088943	410.491211
136.177032	16.956354
136.857956	20.301125
136.898514	11.897618
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137.151184	24.59794
137.19693	26.491636
137.40329	29.726046
139.030289	78.807892
150.054382	43.767548
152.143005	1803.202515
154.990829	93.816711
157.00354	142.346542
168.138123	294.733185
185.000168	1792.038086
185.01535	28.826227
186.995575	158.723526
200.008102	16.151245
202.022812	197.855865
202.030121	77.904236
209.000565	67.478622
226.026199	677.535645
228.040833	276.359131
230.03717	25.516201
252.073257	18.879683
291.077942	749.717407
291.086548	20.178831
308.105194	141.366119
336.136475	5756.29834
336.158112	26.708351
336.170441	52.537178
337.148621	31.49309
338.115326	31.387041
338.132202	749.238098
351.146393	56.711239
353.147614	89.193787
353.162048	3439.027832
353.177887	185.594193
355.160583	550.567444
361.093964	608.519409
365.162537	184.689865
488.234772	134.823105
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228965
PEPMASS=389.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228965
SCANS=17482
31.059082	11.0
73.419342	11.0
113.033493	106.0
136.974503	256.0
141.588867	11.0
189.24971	11.0
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191.047287	45.0
195.233704	11.0
215.989227	65.0
353.076172	147.0
371.180786	64.0
418.024414	11.0
427.141968	11.0
671.216064	11.0
683.872986	11.0
1064.733765	11.0
1159.514038	11.0
1241.366455	11.0
1296.855713	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228966
PEPMASS=367.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228966
SCANS=17483
77.038513	1053.108887
87.000702	388.032928
105.033592	2061.986572
113.034546	929.384094
114.994522	787.082642
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228967
PEPMASS=378.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2518260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O
INCHI=InChI=1S/C16H16FN5O5/c1-4-16(6-25-8(2)23)10(26-9(3)24)5-11(27-16)22-7-19-12-13(18)20-15(17)21-14(12)22/h1,7,10-11H,5-6H2,2-3H3,(H2,18,20,21)
INCHIAUX=AWTGBYSSJLANAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228967
SCANS=17484
43.017719	7224.57959
43.02496	101.143051
51.023132	445.463776
53.001884	1161.787109
53.008942	91.277718
53.038307	20.39109
55.017742	880.254944
61.027836	60.171234
65.037941	535.922546
65.046371	51.877846
67.054184	819.319092
77.038605	1832.496582
79.019524	193.034103
81.033051	150.639923
93.033401	2008.677856
93.042221	42.111168
95.011398	193.539932
95.048668	1020.684387
98.030769	60.685333
105.0056	33.022755
105.033257	17692.681641
105.045502	203.28273
105.048302	14.120273
105.724632	21.00218
113.059654	23.73448
123.04377	2108.038818
134.045959	6211.723145
134.056274	169.161926
135.043152	775.825134
154.042923	106.156578
154.052063	21987.294922
154.064011	136.00914
154.077759	48.066933
155.048141	199.197311
230.081604	105.605385
258.0802	67.39505
336.112488	73.772881
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228968
PEPMASS=467.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltegravir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228968
SCANS=17485
91.054413	27.528456
190.061768	66.396301
215.04245	31.47049
230.053604	162.687149
258.048798	559.648743
273.057556	218.676315
273.064484	26.773033
301.053131	109.605766
342.086395	95.266785
383.113708	347.584503
391.1763	21.720984
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228969
PEPMASS=445.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Raltegravir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
INCHI=InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
INCHIAUX=CZFFBEXEKNGXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228969
SCANS=17486
82.064476	71.380203
84.044296	429.431244
85.039619	214.068604
99.054779	82.628868
109.044418	8131.255371
109.054245	109.41848
109.059708	37.427067
125.034889	58.51638
140.081558	174.887527
165.066055	169.846252
208.06987	225.77916
236.066742	366.06778
253.093887	77.70295
361.121765	51.943806
361.133148	237.044479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228970
PEPMASS=332.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228970
SCANS=17487
43.017712	199.002426
43.054131	151.316895
58.995827	258.677032
67.053391	154.935364
74.005661	194.563217
77.038147	512.95282
79.053261	146.763977
84.080597	326.176971
87.001122	36.35067
91.05381	309.905579
93.058067	305.284912
93.069321	869.760437
95.048508	91.779266
99.091682	63.828671
100.007339	66.262779
101.000374	14.183409
101.016403	6202.032715
101.028603	73.669182
101.041702	220.353821
103.053856	2596.233154
113.015694	75.951843
116.052216	53.07103
118.064644	539.598816
120.004852	54.416813
120.068947	129.295959
120.08062	52625.34375
120.093307	423.864624
120.647202	17.442408
121.048241	35.388321
121.06459	2644.182617
122.095459	52.836212
127.031967	1232.815186
128.039993	5999.072266
129.0383	267.623962
143.042816	28.578053
143.0634	42742.230469
143.078796	180.503677
143.089188	23.612841
143.411224	12.451977
143.418762	28.634161
143.605637	12.097219
143.867798	25.014145
143.893738	23.394773
144.012451	15.194644
144.236313	18.108227
144.518066	25.712009
162.09111	8461.852539
162.10054	176.781586
162.107071	78.936714
169.04129	45.155525
169.078217	46.37468
190.084457	181.907822
332.141174	658.607056
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228971
PEPMASS=354.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228971
SCANS=17488
67.051704	15.979136
109.09919	15.70483
212.068985	36.62112
354.124603	43.534325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228972
PEPMASS=483.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228972
SCANS=17489
81.066154	24.744253
386.061493	26.78297
483.215332	94.805824
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228973
PEPMASS=461.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228973
SCANS=17490
41.037666	48.849701
43.053982	101.423935
51.022873	88.773499
51.535824	16.322763
55.054092	350.108124
65.038597	160.53479
67.054062	769.674683
68.049484	61.994469
69.045494	17.033083
69.069725	233.353333
77.038155	1535.268799
77.050613	19.184055
79.054024	8148.424805
79.06031	110.643883
79.06601	46.910919
80.048813	72.461166
81.044365	72.631096
81.069771	320.48819
82.064934	145.12735
89.378311	17.396101
91.05423	1691.321777
92.048943	348.960419
93.045738	70.389557
93.069672	11090.103516
93.075607	40.363949
93.08445	23.377398
94.065353	210.469009
95.048836	67.773689
95.060486	81.719803
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96.054977	123.457314
103.054634	121.505028
105.042709	73.756233
105.069641	1161.874023
105.075226	75.803802
105.082298	54.963539
107.05928	86.809944
107.084671	309.846924
108.055023	500.82016
108.068123	85.444176
109.075256	451.148987
109.100838	75.652084
117.045403	145.912048
119.060013	1204.989868
119.067841	26.362726
119.086494	327.288086
121.076759	174.152725
121.100929	7488.711426
121.111122	54.365139
121.117111	29.234917
121.863838	12.569936
122.069916	238.14183
133.075516	125.714119
135.078827	198.993118
135.088623	49.374943
136.086746	7270.291016
136.097336	47.529552
136.101059	20.397821
136.112396	62.816788
136.246674	14.48665
137.071716	132.465927
137.084915	320.650818
144.055161	3976.486816
144.069	32.59745
145.066238	53.450974
145.075699	49.409882
146.071716	57.63142
147.09169	55.913551
148.061401	45.980911
148.086639	9868.145508
148.09964	146.634689
148.109863	44.799271
149.084473	143.181183
150.102615	20.379017
156.055176	1623.214111
158.071365	1131.777588
159.090408	35.606468
160.087326	63.275749
161.106979	28.846434
162.066376	471.376495
162.10289	687.826111
162.108658	23.167238
166.095245	76.694489
170.071655	129.964798
171.091522	40.876537
172.085831	123.897118
174.102478	539.753479
176.116714	71.748085
180.075592	745.589294
180.08638	34.340702
182.070938	35.938347
184.082657	24.533348
186.100876	64.852814
188.11853	450.022736
194.069046	157.304932
196.088303	23.614555
200.119354	90.422646
208.086502	86.489067
209.094864	50.685555
210.104095	110.288338
213.120468	74.008766
213.128769	62.864983
213.141068	29.617945
228.147827	48.59309
229.171906	48.069263
230.089554	80.899757
236.119965	59.716831
239.155167	105.544235
242.164307	42.226807
252.150955	51.005489
254.165939	23.602421
256.088257	39.522186
256.180908	11955.904297
256.194092	15.30695
256.19931	157.298325
264.149719	4542.666016
274.192139	26.863132
300.171082	765.77887
399.229279	7237.094238
399.254883	42.075222
399.274292	20.612848
443.218964	3565.008057
443.254974	11.48762
444.247528	17.330467
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228974
PEPMASS=462.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25)
INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228974
SCANS=17491
39.022957	366.015625
41.038433	664.034546
43.054184	1336.436523
43.061302	84.251755
45.033592	107.545135
55.018173	208.820328
55.054459	1071.922241
57.03336	190.75473
57.069973	1278.283813
57.079842	32.311531
67.018326	53.524647
67.052933	144.922791
69.06926	316.256592
71.048233	115.012558
73.027473	191.085999
75.043472	58.484688
76.018608	48.05088
79.028305	58.253529
83.048401	34.980515
83.085236	798.786072
85.028168	384.613403
85.101067	2248.958008
89.059341	498.704834
90.032303	49.631409
92.037216	35.268467
93.06929	31.850477
95.084961	432.068909
96.007927	42.415371
103.029724	45.984547
103.074829	47.202099
105.043938	34.127129
106.040337	45.162651
111.080849	75.945496
113.095604	2405.300537
115.02935	161.366806
118.039185	31.695513
119.022804	150.138809
123.07975	31.37796
129.00856	66.097527
130.039108	72.594116
131.023148	289.656097
131.10585	356.217529
133.040161	75.530373
134.0345	71.905479
134.057892	56.119118
144.042831	34.990116
145.003601	161.635666
145.039001	30.956764
145.050323	141.513184
146.035782	64.231003
147.017807	291.792053
147.066559	555.052979
156.018951	41.375084
157.021088	31.359283
158.033768	65.526955
159.05278	32.978355
160.036926	636.25647
161.045059	700.014648
162.031372	95.956581
163.013168	58.842686
170.046432	107.344383
171.054733	218.658569
172.011551	59.934383
172.061829	372.908081
173.046631	285.20166
175.061569	991.720642
176.151291	35.574158
184.011917	79.583252
185.114883	46.230423
186.028992	242.109131
187.048203	111.854034
189.041016	712.01593
190.048523	104.756516
193.065277	88.949333
193.071655	151.222183
198.041153	87.694733
200.056702	985.963196
201.040924	92.899567
201.065796	38.161434
202.073624	54.92918
203.056244	337.755157
203.124542	81.292496
205.071655	5711.535645
205.088242	111.13089
206.065582	45.635319
214.033539	146.297424
214.07225	60.464989
216.052597	57.973351
216.088165	97.048515
217.034729	209.770462
219.049576	260.057587
221.064499	52.104206
228.05162	5406.879395
228.064606	35.039062
230.067566	873.362122
232.083618	402.510712
233.066757	3651.033936
246.060822	46.175903
255.053452	53.27478
256.054016	41.162903
258.066864	31.241154
260.077576	12268.152344
260.094574	61.798737
261.073486	166.438431
272.079254	49.623661
273.060638	44.93903
275.076691	76.415611
282.060303	51.39629
287.073883	134.234039
287.081482	169.770325
291.074402	83.782806
293.088013	47.114819
300.071777	59.875282
302.086212	87.122185
305.089294	224.541229
314.088104	40.378819
318.078125	94.481041
318.085175	237.217773
320.101105	38.788792
323.097992	165.604813
332.094482	53.379333
332.101257	102.488449
350.111023	393.477478
351.107513	35.348404
403.156891	102.326454
403.167114	114.72525
430.1716	4577.18457
430.194275	69.602219
435.187012	32.921566
448.18396	229.07782
462.199188	339.896942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228975
PEPMASS=462.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228975
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228975
SCANS=17492
41.03846	72.536835
43.017803	497.348785
65.038773	58.695198
69.033348	696.346741
69.039825	45.080982
71.037384	22.859716
73.028244	44.651054
85.028214	226.030182
91.053993	1126.48938
91.062386	38.349804
97.020111	48.20438
97.028023	10746.666016
97.039963	130.292358
97.90123	11.064831
98.00029	11.545057
98.176819	13.193163
115.038406	139.152924
127.039902	34.707584
139.039047	1342.228149
157.049957	185.931793
204.07692	39.550507
259.079956	74.670898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228976
PEPMASS=484.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228976
SCANS=17493
83.00946	19.518724
91.053604	67.856735
97.027802	202.158478
97.038017	20.94956
139.038605	28.9893
221.042664	63.029243
226.058533	42.977879
281.063141	37.764038
282.091278	45.61512
484.118439	31.543564
484.132172	331.27005
485.140106	10.375606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228977
PEPMASS=415.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228977
SCANS=17494
103.053703	58.3083
141.018585	28.653833
311.059357	113.17627
387.090057	25.845694
415.098297	57.783592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228978
PEPMASS=393.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228978
SCANS=17495
44.049015	65.594299
51.023132	261.59079
57.044853	45.266937
58.028679	1074.171753
68.994446	1341.674805
68.997978	31.342957
77.038414	11047.551758
77.048439	115.195923
83.025307	51.647282
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101.038254	38.606556
102.046013	999.776245
102.05938	55.566509
102.986237	34.559208
102.999397	14.866064
103.004921	24.710911
103.038673	122.673073
103.054047	45817.046875
103.066696	394.455261
103.34977	38.33902
103.356346	31.626329
103.610977	18.80213
103.644913	15.489989
103.674614	11.409883
103.718842	25.21615
103.7603	18.616507
103.861855	17.335634
103.980011	17.956865
104.049606	255.466782
105.033409	877.921387
105.044395	227.975632
105.400146	19.324167
107.050049	262.185028
109.045059	108.71051
119.04808	42.351944
120.044037	1047.192383
120.057373	43.931713
121.028175	4739.728027
121.064308	104.326202
122.041435	39.536713
123.06031	4471.556641
124.328133	10.953279
131.060516	371.966003
132.04451	3531.0
132.056839	69.379913
148.038376	51.726585
149.033249	50.13031
149.039383	500.704193
149.071457	639.373291
150.054001	421.048492
163.036392	41.820423
169.045547	440.107513
177.065796	1029.774048
189.052231	25353.660156
189.068588	102.009392
189.078461	18.899944
189.166245	22.46343
189.257156	10.897506
190.076981	34.244095
190.780945	19.415945
199.093903	47.775517
335.186829	12.988035
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228979
PEPMASS=611.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228979
SCANS=17496
68.049019	335.194489
70.064156	178.641983
82.064819	78.850616
83.060165	1357.608521
84.068222	467.655426
99.091431	128.685471
109.076881	88.054703
110.082542	78.225159
111.091576	2651.259033
111.099899	116.718666
112.098228	180.715561
113.107262	1140.167114
115.053993	99.113228
128.060699	211.803955
129.101913	2022.466309
130.104736	168.563507
139.054657	82.941254
141.070328	532.07428
151.054932	1218.333862
152.062042	25545.279297
152.075409	278.173248
153.075058	107.694962
153.083862	70.81916
163.058609	71.548645
164.063126	272.153809
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445.19751	95.199135
609.266479	73.840271
610.272217	93.723114
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016228980
PEPMASS=338.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228980
SCANS=17497
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208.074631	109.507561
225.101913	84.891853
251.11908	41.737732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228981
PEPMASS=520.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228981
SCANS=17498
22.349655	23.535599
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521.924133	52.922775
522.053223	22.470442
522.087097	163.611786
522.310913	15.244739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228982
PEPMASS=611.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
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INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228982
SCANS=17499
68.049515	83.220261
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473.23291	11.694606
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612.344055	17.664284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228984
PEPMASS=264.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lisdexamfetamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NC(=O)C(N)CCCCN
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INCHIAUX=VOBHXZCDAVEXEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228984
SCANS=17501
52.955101	10.116426
56.04958	1349.331909
67.055145	287.939728
82.06369	158.923462
84.080681	9806.454102
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85.07695	63.141552
91.05423	3019.748047
119.085602	364.62442
136.111969	310.826477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228985
PEPMASS=407.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3126865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1
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INCHIAUX=SHBDPJFAMJHMOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228985
SCANS=17502
42.034115	359.051361
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276.394135	18.913822
276.563904	21.680975
407.02002	632.60675
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228987
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228987
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228987
SCANS=17504
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170.022705	10091.602539
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172.019516	670.048889
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228988
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
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INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228988
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283.104248	29.335138
284.11026	66.172195
373.146362	52.562035
374.149689	29.426949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228989
PEPMASS=384.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605469 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1
INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24)
INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228989
SCANS=17506
38.962772	221.0
252.622787	11.0
269.052765	83.0
323.159698	97.0
339.152588	43.0
340.020874	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228990
PEPMASS=346.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1
INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24)
INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228990
SCANS=17507
31.485231	29.628216
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106.419357	20.226011
106.48053	22.487619
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107.606506	13.068627
107.75399	14.24798
109.039497	477.766113
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117.05423	160.66124
127.050323	1357.125854
152.0466	45.172485
212.081848	980.614075
230.023727	17.965307
230.092453	10911.130859
230.111298	50.887768
231.056305	20.200249
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228992
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
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INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228992
SCANS=17509
44.05006	191.888763
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336.136414	6920.179199
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353.162201	3003.143799
355.160156	894.920349
361.094818	491.606171
365.163605	296.068024
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228993
PEPMASS=367.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228993
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228993
SCANS=17510
28.42868	20.0
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1299.652344	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228994
PEPMASS=389.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228994
SCANS=17511
23.44939	11.0
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777.641113	20.0
1196.672241	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228995
PEPMASS=378.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2518260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O
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INCHIAUX=AWTGBYSSJLANAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228995
SCANS=17512
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154.05249	10167.905273
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228996
PEPMASS=332.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228996
SCANS=17513
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162.091232	7972.150879
162.100632	97.35743
190.085388	219.457153
332.143524	530.415161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016228999
PEPMASS=461.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016228999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016228999
SCANS=17516
43.054321	50.194653
51.022861	42.747704
53.038979	39.304695
55.054127	313.798676
65.040207	68.20298
67.054535	329.059052
69.069626	66.11705
77.038498	694.25647
79.054054	3617.382324
79.059402	32.236534
80.051979	38.382355
81.044426	67.785019
81.06897	181.73851
82.064674	78.675446
91.054108	935.813477
91.061668	20.609571
92.051193	116.037315
93.069679	5000.635742
93.075882	100.620743
94.064392	69.651443
95.048508	78.634773
95.085945	712.684814
103.053246	90.536781
105.044411	76.673782
105.069496	462.943542
105.076752	41.456005
107.085823	125.772911
108.055099	123.355972
108.066002	47.750504
109.075348	150.536194
109.100624	132.40033
119.060234	516.539246
119.085999	146.125961
120.056061	52.91798
120.079391	42.351059
121.076714	80.77507
121.10125	3698.286621
121.115921	13.221684
122.070953	73.351791
133.078232	76.581924
134.069153	34.972286
135.079086	82.632645
136.086945	3268.349365
136.101273	82.545212
137.070618	113.600845
144.014557	28.783058
144.055634	2038.135132
144.069214	44.037849
145.051178	42.490593
145.075912	47.935291
148.074203	35.780823
148.087006	4345.494629
148.101425	35.405087
149.084702	65.242348
149.355515	11.28526
150.102112	53.997749
154.09375	26.535658
156.055725	487.260986
158.07222	372.60022
159.092133	59.188862
160.086029	107.914558
162.066223	218.405731
162.103348	373.346802
166.098312	28.67457
170.070435	43.594696
173.094955	54.500668
174.101242	354.055847
174.108826	51.766109
174.123505	10.997515
176.115616	21.720638
180.075836	325.178528
180.105484	21.180679
187.107056	14.52617
188.111679	49.087746
188.11731	86.367233
194.071121	85.577522
196.089417	20.763029
200.121231	93.989647
208.086731	72.539185
213.125214	43.893585
222.100784	55.520931
228.148117	19.342005
235.109589	32.974487
239.157272	33.574863
254.165359	31.686218
256.168823	28.67387
256.180969	5680.800293
256.197632	70.746284
264.149384	2340.801514
265.144409	27.273151
300.172241	357.884094
399.229248	2678.527832
399.253052	16.925339
399.703247	14.470428
400.257965	29.374611
443.218506	1645.957764
444.215088	103.830986
444.227234	94.013298
444.232178	69.691002
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229000
PEPMASS=462.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25)
INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229000
SCANS=17517
35.999207	21.537994
39.023365	72.405212
41.03886	146.558563
43.020081	43.941151
43.054646	943.875305
45.033264	47.633156
45.036251	33.737858
55.018364	109.828735
55.054428	354.759399
57.033298	224.612366
57.070019	583.385071
69.068962	166.778702
71.049217	60.897572
73.02845	91.633362
75.043312	55.580933
83.048386	66.199448
83.085014	419.765106
85.028595	209.920029
85.038498	20.334051
85.10112	1197.708496
85.11097	16.774313
89.060486	295.709076
95.085159	270.276947
103.074173	69.306229
105.044411	41.089428
107.035835	22.163755
113.096092	1767.247192
115.029106	127.674568
117.044113	21.257648
119.023804	107.113197
129.008636	56.600773
131.024002	213.19603
131.106766	149.35495
132.041504	20.221647
137.047958	39.910183
144.041504	56.202133
145.004883	54.664543
145.051102	219.584
146.034561	94.269073
147.018417	218.420853
147.066711	212.560028
156.016968	49.40329
158.031296	10.182734
158.035141	34.04995
159.052246	12.802645
159.068756	16.302259
160.038284	476.292267
161.022308	50.388958
161.040619	37.262199
170.045578	180.158737
171.053238	226.41304
172.012146	34.611691
173.04631	225.892624
174.077133	48.276695
175.060532	673.139282
175.071213	92.459785
185.118317	89.717819
186.030396	181.920547
187.049423	40.994972
189.037689	135.271851
189.04158	247.538208
193.069778	21.364475
200.057343	636.897522
201.038956	84.754341
203.055771	204.494598
203.126846	21.29081
205.071991	3795.470215
205.085938	50.309769
206.078812	12.177589
212.059006	12.127618
214.037201	295.625732
217.037262	96.508469
217.050217	57.879375
219.051651	157.676437
221.070328	21.539957
228.05159	4021.107178
228.07222	33.666191
229.048248	62.624264
230.067093	636.551453
232.083527	392.024445
233.066818	2416.240479
233.079391	29.218746
242.067719	29.514416
246.066925	14.26982
255.052521	67.075676
257.068146	14.647492
258.062134	88.542068
260.077667	6852.402344
260.165894	19.214046
261.09079	33.631992
275.0784	64.298935
287.07077	30.710253
287.079346	136.778595
288.071198	39.679329
291.070374	251.94899
300.068665	19.189287
305.087799	134.00502
318.078918	164.944962
318.08606	114.744576
320.097931	81.783669
323.097595	14.257221
332.09729	167.55484
350.10376	70.197281
350.112335	43.957909
403.154572	21.979622
403.159149	35.171906
430.172119	2501.276123
431.169556	13.631715
448.181152	40.167019
462.184998	50.050537
462.199097	129.577728
463.207642	26.639788
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229001
PEPMASS=484.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229001
SCANS=17518
97.028862	380.293304
97.476906	14.748437
139.038345	88.273323
226.05925	52.427605
484.133759	123.231133
484.150055	23.515045
939.527466	11.428425
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229002
PEPMASS=462.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229002
SCANS=17519
41.03915	61.185577
43.01828	482.457733
66.032524	25.14242
69.033623	618.735962
85.027992	162.486938
91.053902	1033.180664
91.06179	40.310043
97.028267	8263.845703
97.037819	62.179344
115.041626	62.140808
121.041061	57.595825
127.040352	39.634167
139.038864	1355.219971
157.050354	133.244125
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229004
PEPMASS=393.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229004
SCANS=17521
22.9471	58.0
26.03199	81.0
41.038681	46.0
44.05006	95.0
50.014278	103.0
51.023426	120.0
57.046535	131.0
58.027893	660.0
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58.86269	145.0
59.157078	14.0
65.038033	95.0
66.041237	85.0
68.994759	1278.0
77.038155	7052.293457
77.042976	547.706604
77.046997	307.0
77.081909	13.0
77.425644	48.0
84.758537	44.0
90.997353	148.0
92.049133	201.0
93.034225	84.0
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95.040047	21.0
95.047707	98.0
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97.044228	202.0
97.508766	91.0
101.820389	85.0
102.046173	482.0
102.784653	25.0
102.950317	128.0
102.958282	48.0
102.980598	23.0
103.004509	11.0
103.022041	89.0
103.054031	25856.0
103.068115	177.0
103.296417	34.0
103.532799	30.0
103.603127	53.0
103.707062	52.0
103.796654	64.0
103.881477	11.0
103.964737	43.0
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104.104103	34.0
104.115326	35.0
104.150581	51.0
104.176231	46.0
104.198677	40.0
104.278854	44.0
104.338203	27.0
104.349434	21.0
104.416824	57.0
104.800751	25.0
104.992172	15.0
105.033653	312.0
105.044319	168.0
105.046288	184.0
105.098412	11.0
105.265938	13.0
105.620743	32.0
106.327293	11.0
109.218086	123.0
110.9897	50.0
115.055328	109.0
120.044266	675.0
121.028755	2989.577393
121.06353	134.0
122.095673	22.0
122.518837	52.0
123.034615	80.0
123.060448	2081.0
126.886505	35.0
129.04274	218.0
131.061264	199.0
132.04393	1619.0
132.054535	99.0
134.058243	72.0
135.058456	73.0
148.039978	136.0
149.039352	607.463013
149.070938	820.0
149.99942	35.0
150.054077	190.0
169.045273	628.0
169.784302	38.0
177.064178	381.0
177.072769	35.0
185.743179	108.0
189.052277	12045.591797
189.849747	46.0
190.200485	28.0
190.935501	40.0
193.57489	11.0
235.091751	93.0
291.058472	77.0
827.951721	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229005
PEPMASS=338.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=S1RA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(OCCN2CCOCC2)nn1-c1cc2ccccc2cc1
INCHI=InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
INCHIAUX=DGPGXHRHNRYVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229005
SCANS=17522
20.577847	37.086506
41.038528	332.298981
42.034046	2669.043945
42.041409	39.609673
43.054363	92.958916
44.050453	110.498924
45.019726	42.80407
45.033962	650.204224
51.289661	17.314079
55.041069	72.597153
55.054749	32.767056
56.049675	389.307495
57.05336	38.395531
57.057426	81.015945
57.450283	14.127258
58.064999	441.214935
68.049408	611.386475
69.06955	43.838394
69.893211	44.084068
70.043365	55.663113
70.055519	26.600492
70.065201	13413.089844
70.076706	60.158749
71.646294	10.282095
72.044312	213.302963
82.332214	20.328602
84.080566	4641.581543
85.0532	97.826576
85.077255	22.431786
86.061302	406.217804
86.096306	1710.390381
86.10334	128.433304
96.080566	258.186035
104.235626	14.599968
112.076477	178.565994
113.707291	25.885965
114.070602	109.660904
114.079353	86.116371
114.091515	87129.34375
114.104446	1100.728149
114.253799	31.276917
114.295151	38.732304
114.40197	107.71936
114.408516	110.512642
114.515221	12.686942
114.582924	15.281145
114.686966	29.775097
114.699539	24.26516
114.715942	10.240316
114.76123	14.195671
114.795059	10.780785
114.8004	27.600943
114.834526	27.97459
114.871407	22.578241
114.902412	22.923147
114.909836	23.041031
114.927887	37.153004
114.947136	25.25725
114.986443	22.258291
115.006516	16.643295
115.056084	13.418818
115.088745	323.215698
115.171219	22.224316
115.248581	16.338945
115.916931	10.439018
115.928635	15.458217
117.461983	18.178572
119.677193	10.743827
182.083252	25.930017
208.071472	42.93018
251.116898	137.903915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229006
PEPMASS=520.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O
INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)
INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229006
SCANS=17523
39.023766	78.982857
41.038288	106.234238
43.018005	264.35553
53.038387	29.510544
54.034882	83.590942
55.017464	99.32206
55.056152	119.681801
57.033691	323.244019
57.070004	151.362885
65.038696	179.82077
67.017654	38.236408
67.054359	2117.304932
69.033737	139.686798
69.044518	151.01387
71.048775	874.646545
81.044754	825.689575
83.048904	150.941727
85.06469	257.216858
94.043068	57.372425
94.065704	98.07132
95.049225	1433.340576
95.060341	22.652285
108.001709	103.047478
108.055809	538.095825
113.058784	265.99588
134.059875	38.936871
154.035782	46.093018
174.025406	63.791225
193.018494	51.808548
210.087433	94.533974
242.063278	1042.702759
291.051392	93.742455
310.049988	38.739025
311.057373	10966.049805
311.06897	47.125282
311.079742	100.243423
311.102081	19.088123
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312.040649	112.902245
312.498596	37.892593
313.052185	249.266571
337.073578	122.405937
363.086975	293.597198
377.105652	185.74855
387.089691	1084.969482
389.093231	69.064308
405.087677	141.348724
405.100037	1411.122437
423.109406	4206.08252
441.119598	851.636414
451.101654	52.017918
502.080505	254.725723
520.058167	99.180771
520.073975	144.982666
520.093323	20004.814453
520.119202	125.316368
521.139832	39.938026
522.322815	19.107054
522.387451	14.612694
523.446594	11.903152
524.63855	18.402479
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229007
PEPMASS=611.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=manidipine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cc([N+](=O)[O-])ccc1
INCHI=InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
INCHIAUX=ANEBWFXPVPTEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229007
SCANS=17524
82.05233	54.978363
111.092171	367.236206
113.107773	109.022476
124.063309	12.333142
152.062103	3062.447021
152.586105	22.700483
165.069901	3622.275879
166.667694	15.220944
166.917023	63.279434
167.072723	65.398293
167.085327	131506.921875
167.101166	9109.646484
167.107941	97.088081
167.196167	116.879143
167.460449	200.172546
167.692886	36.256653
167.996475	16.60214
168.041367	29.808022
168.630112	29.808022
267.085175	69.193436
315.096558	282.904419
359.115448	77.6912
359.124084	90.895035
443.190369	93.563171
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229008
PEPMASS=286.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lisdexamfetamine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NC(=O)C(N)CCCCN
INCHI=InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)
INCHIAUX=VOBHXZCDAVEXEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229008
SCANS=17525
21.772346	11.0
40.247723	11.0
51.687531	11.0
58.751923	11.0
76.297951	11.0
86.419342	11.0
86.746704	11.0
106.299805	11.0
112.342377	11.0
121.587746	11.0
129.971024	11.0
166.833832	11.0
179.126785	11.0
233.118729	11.0
330.242401	11.0
330.527863	11.0
343.6651	11.0
345.986633	20.0
370.889038	11.0
410.272217	11.0
436.169464	11.0
455.026367	11.0
483.825012	11.0
489.548981	11.0
498.892426	11.0
509.231079	11.0
520.721802	11.0
573.339233	11.0
587.307861	11.0
594.224976	20.0
610.305176	11.0
691.67688	11.0
696.261108	11.0
703.790771	11.0
713.557617	11.0
747.24115	11.0
802.886108	11.0
838.792236	11.0
846.049438	11.0
846.597778	11.0
887.289978	11.0
1065.138794	11.0
1072.553345	21.0
1084.126831	11.0
1112.33667	11.0
1231.906128	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229009
PEPMASS=264.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lisdexamfetamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(Cc1ccccc1)NC(=O)C(N)CCCCN
INCHI=InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)
INCHIAUX=VOBHXZCDAVEXEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229009
SCANS=17526
42.033913	66.296196
55.054863	229.878784
56.049706	1644.891113
67.054337	274.28949
73.037704	40.426826
82.065109	155.075165
84.080605	8359.348633
84.451622	17.539057
84.615364	11.553495
85.063927	57.344212
91.054428	2463.599121
91.0644	59.372101
101.107574	47.292866
102.090683	41.088005
112.075645	143.606522
119.084541	468.99762
129.10228	61.305492
136.112305	156.494507
230.152695	40.40237
247.179382	122.519226
247.186783	37.650291
264.207245	16.977444
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229010
PEPMASS=407.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3126865 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(N)c2c(I)cn(C3OC(CO)C(O)C3O)c2n1
INCHI=InChI=1S/C12H15IN4O4/c1-4-15-10(14)7-5(13)2-17(11(7)16-4)12-9(20)8(19)6(3-18)21-12/h2,6,8-9,12,18-20H,3H2,1H3,(H2,14,15,16)
INCHIAUX=SHBDPJFAMJHMOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229010
SCANS=17527
42.034222	451.164642
45.033432	103.135483
53.025806	177.512955
57.034302	246.714371
61.028248	221.70871
69.03334	147.116486
77.026787	74.800034
80.037224	288.269043
97.027657	151.571945
104.036682	300.803345
107.047241	4040.743652
107.056503	103.924927
107.52578	68.248894
108.048393	255.559204
120.054863	84.113396
131.047729	4415.267578
131.066376	103.620491
131.788544	14.66704
148.074066	14692.824219
148.086121	273.065094
149.093353	17.698011
221.126007	39.390358
257.951508	354.779999
274.905029	17.839664
274.979065	60863.503906
274.999573	463.519348
275.45993	31.488028
275.470551	45.209763
276.087097	10.821761
276.350372	16.754763
276.463593	10.600375
276.69577	44.075237
276.738953	11.613557
277.49054	11.65746
277.763916	21.646429
407.022339	918.172668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229011
PEPMASS=304.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Clofarabine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(CO)C(O)C3F)c2nc(Cl)n1
INCHI=InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)
INCHIAUX=WDDPHFBMKLOVOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229011
SCANS=17528
41.038334	262.718536
63.02462	213.157791
69.032524	181.441193
73.028564	493.658661
89.040108	159.629288
92.025795	83.218864
107.035393	1032.883179
107.050049	44.722965
128.002335	61.456242
134.046112	6558.030273
134.05455	140.049454
135.041458	31.89472
152.057648	393.608154
152.99556	240.608673
170.022552	8168.306641
171.591339	10.874909
172.019714	577.374451
214.023544	72.59668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229012
PEPMASS=413.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229012
SCANS=17529
38.081608	10.34204
132.57666	10.65796
521.854919	10.34204
758.082397	10.34204
767.434631	10.65796
956.131714	10.34204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229013
PEPMASS=391.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tucidinostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c(NC(=O)c2ccc(CNC(=O)C=Cc3cnccc3)cc2)ccc(F)c1
INCHI=InChI=1S/C22H19FN4O2/c23-18-8-9-20(19(24)12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
INCHIAUX=SZMJVTADHFNAIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229013
SCANS=17530
36.821613	17.856121
63.023132	87.849854
67.193993	29.118359
77.03907	705.70166
77.045662	22.473824
78.03373	258.58078
79.054276	205.924423
89.03833	1235.705566
90.046341	69.668182
91.054298	26.403755
92.049316	65.595657
93.052528	20.507736
95.048615	24.41736
96.044373	25.495413
104.049324	5521.893555
104.05867	64.44268
104.06427	102.568863
105.033234	1370.837891
105.041466	36.375393
105.059692	349.940765
106.054054	41.093708
106.058975	78.738831
106.064941	1593.69751
106.073395	68.191254
106.565536	18.231436
107.027679	10.703508
107.049263	52.287205
108.054092	22.798306
116.049019	227.333633
116.055687	27.199303
117.055222	48.271507
118.041679	15.989547
119.059837	75.85006
122.060509	16.868727
125.050735	156.202316
131.059937	110.804581
131.609131	21.547359
131.939072	23.184526
131.994858	17.802614
132.017395	30.145401
132.032608	68.583923
132.044189	19006.248047
132.05687	223.23436
132.701324	13.3272
132.936584	32.600403
133.011032	11.954918
133.040024	15.026908
133.211884	12.05555
134.055435	64.026665
134.060059	1423.920532
134.070984	37.992756
145.05217	34.125076
147.055527	19.197741
153.069702	68.630341
159.070435	20.251249
160.038025	115.385864
165.068542	77.361389
167.074265	36.977543
180.080078	15.577784
192.079071	47.647774
193.089005	26.02742
194.095993	127.556252
194.88974	10.648158
195.090942	54.261723
209.107178	56.045914
209.111954	13.212942
209.125916	21.745562
216.105148	11.763697
219.093994	31.30632
220.071884	40.628765
223.087921	82.298752
224.090591	16.060139
225.081635	339.105286
225.095551	33.672237
226.088654	53.465992
237.101257	201.525528
264.651123	15.077056
264.995117	21.333158
265.097015	17113.695312
265.105621	71.29715
265.113342	75.879692
265.118134	38.536678
265.151367	17.770723
265.252289	11.124592
265.569672	20.880198
266.060181	11.465508
266.088348	59.368042
266.119507	41.798054
266.234619	25.461887
266.727325	14.832888
266.754456	12.208417
283.109741	19.716587
373.148926	45.884682
374.150787	15.490604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229015
PEPMASS=346.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605469 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1
INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24)
INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229015
SCANS=17532
23.102404	11.0
28.056471	11.0
28.153057	11.0
33.695316	11.0
36.573235	11.0
36.675888	11.0
41.038731	303.0
41.314877	20.0
42.490131	11.0
45.460125	11.0
47.775166	85.0
49.037251	70.0
50.314671	11.0
50.886688	98.0
51.023659	344.0
63.225666	11.0
66.033615	51.0
71.050148	181.0
73.027504	101.0
74.986618	36.0
75.79393	11.0
76.012863	123.0
77.03833	7085.0
86.261734	11.0
95.032417	94.0
96.062553	56.0
98.563148	11.0
99.043991	133.0
103.934349	118.0
104.04882	404.0
105.016357	117.0
105.033318	19985.0
105.04525	586.385498
105.251472	26.0
105.330444	21.0
105.617554	13.0
105.643387	12.0
105.67244	15.0
105.783875	56.0
105.798416	37.0
105.90345	37.0
105.968109	50.0
106.220474	44.0
106.247993	32.0
106.617432	24.0
106.948517	11.0
107.042854	58.0
107.377747	12.0
109.040932	135.0
109.602547	11.0
113.002563	11.0
117.055267	95.0
121.580818	11.0
127.008629	77.0
133.257492	11.0
133.446121	11.0
166.047653	11.0
171.458282	11.0
177.616501	11.0
209.646027	11.0
212.079498	11.0
230.026016	12.0
230.092667	1883.0
231.075317	22.0
306.438477	11.0
325.997681	11.0
351.536041	11.0
407.845337	11.0
412.221466	11.0
443.83905	11.0
521.080261	11.0
563.692566	11.0
590.662109	11.0
630.427246	11.0
651.180115	11.0
682.455322	11.0
687.56897	11.0
704.457581	11.0
717.321655	11.0
779.700684	11.0
884.634644	11.0
1032.116577	100.0
1040.474121	11.0
1057.709106	11.0
1084.375	11.0
1101.030029	11.0
1122.100952	11.0
1132.140503	11.0
1204.345093	11.0
1220.927734	11.0
1252.942871	11.0
1255.91333	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229016
PEPMASS=368.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS005605469 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1
INCHI=InChI=1S/C17H19N3O5/c1-10-8-20(14-7-12(22)13(9-21)25-14)17(24)19-15(10)18-16(23)11-5-3-2-4-6-11/h2-6,8,12-14,21-22H,7,9H2,1H3,(H,18,19,23,24)
INCHIAUX=VYJDMDIVDHHLGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229016
SCANS=17533
105.041275	31.97019
252.073807	1574.39978
252.378128	19.357227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229017
PEPMASS=488.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valemetostat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(CNC(=O)c2cc(Cl)c3OC(C)(C4CCC(N(C)C)CC4)Oc3c2C)c(=O)[nH]1
INCHI=InChI=1S/C26H34ClN3O4/c1-14-11-15(2)29-25(32)20(14)13-28-24(31)19-12-21(27)23-22(16(19)3)33-26(4,34-23)17-7-9-18(10-8-17)30(5)6/h11-12,17-18H,7-10,13H2,1-6H3,(H,28,31)(H,29,32)
INCHIAUX=SSDRNUPMYCFXGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229017
SCANS=17534
24.89572	11.907197
44.049561	162.875702
45.71104	31.164574
46.065449	589.342346
52.579193	56.361862
58.065376	112.785034
67.053726	355.946472
72.081917	47.62466
79.054329	738.522156
80.048599	189.604279
81.071991	57.799217
84.081253	271.544189
91.053726	287.876343
92.049568	11.553729
93.056755	231.81163
93.067711	83.564308
105.069725	206.419525
106.064621	118.316177
107.071358	111.189667
107.085953	1596.614746
107.091515	40.844631
107.102829	78.839249
108.080788	1674.557129
108.092842	15.775912
109.100792	296.341492
110.579369	23.3048
124.075798	2021.597534
124.112305	49.350555
135.605362	17.140471
136.050659	13.701534
136.067825	59.775574
136.075638	29678.816406
136.089081	130.01059
136.097458	25.268274
136.625671	16.423729
136.902191	35.06591
137.093658	39.916286
151.084656	71.769043
152.143311	1568.317993
157.002136	98.369133
159.018692	74.690819
168.137619	192.402008
185.00029	1297.876831
186.998184	420.785309
200.009659	59.575016
208.99939	16.336588
211.01535	88.181694
226.026657	805.501404
228.041992	433.844727
230.037918	132.687622
240.044998	35.214352
252.073807	16.763025
253.080139	33.381691
291.079437	460.065948
293.076935	138.978439
308.102112	47.267414
308.108795	87.924301
335.14679	73.301163
336.121826	113.84214
336.135529	4001.691406
336.14743	53.57428
336.157806	57.238449
338.133026	963.407043
353.152802	95.385139
353.162842	2201.963379
354.161987	23.891273
355.157959	420.814545
361.078461	37.10445
361.098358	396.916962
363.093414	130.758194
365.164124	58.748917
366.167938	87.000145
488.222107	120.13974
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229018
PEPMASS=389.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229018
SCANS=17535
21.016848	11.0
21.462725	11.0
22.819429	11.0
27.306173	11.0
33.60421	11.0
37.467678	11.0
58.960373	86.0
59.634026	36.0
60.215183	11.0
97.35067	11.0
100.947487	11.0
105.035286	206.0
126.817535	11.0
127.19278	11.0
136.968903	85.0
136.976257	94.0
143.130035	11.0
152.943298	87.0
171.219803	11.0
172.084061	11.0
211.588028	11.0
222.789948	11.0
225.73468	11.0
226.575531	11.0
230.960724	117.0
239.32724	11.0
247.145813	11.0
248.968903	89.0
252.927338	11.0
270.944366	72.0
273.128113	11.0
292.085571	53.0
297.151001	11.0
353.072601	254.0
364.564331	20.0
369.933868	11.0
383.529388	11.0
404.300598	11.0
433.85022	11.0
530.125244	11.0
552.531738	11.0
567.921631	11.0
582.946411	11.0
584.084595	11.0
591.227173	11.0
618.027405	11.0
631.231934	11.0
638.688049	11.0
645.102478	11.0
653.394348	11.0
684.442627	11.0
694.091248	11.0
701.259766	11.0
729.402649	11.0
811.865051	11.0
840.048157	11.0
873.291748	11.0
981.335693	11.0
983.639587	11.0
1019.926941	11.0
1051.099487	11.0
1062.659302	11.0
1087.004028	11.0
1087.438965	11.0
1136.308594	11.0
1165.549683	11.0
1176.169067	11.0
1193.967896	11.0
1292.09314	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229019
PEPMASS=367.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[4-CHLORO-5-(2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-1-YL)-3-HYDROXYOXOLAN-2-YL]METHYL BENZOATE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)C1O)c1ccccc1
INCHI=InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)
INCHIAUX=RYHDUKPCPIZKRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229019
SCANS=17536
29.311422	10.284848
50.931515	10.569697
51.023319	186.169708
77.038177	2766.880127
77.046173	111.040649
86.99968	1068.642334
95.048599	101.545456
96.008339	397.933289
105.03344	4939.197266
113.034546	2661.381836
114.994781	2477.248291
116.991539	626.060547
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229020
PEPMASS=378.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL2518260 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CC1(COC(C)=O)OC(n2cnc3c(N)nc(F)nc32)CC1OC(C)=O
INCHI=InChI=1S/C16H16FN5O5/c1-4-16(6-25-8(2)23)10(26-9(3)24)5-11(27-16)22-7-19-12-13(18)20-15(17)21-14(12)22/h1,7,10-11H,5-6H2,2-3H3,(H2,18,20,21)
INCHIAUX=AWTGBYSSJLANAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229020
SCANS=17537
43.01804	3221.649414
43.024075	61.40955
51.02327	226.597488
53.002018	379.441528
55.018051	279.52243
65.039398	197.55304
67.053726	227.347443
71.012802	75.016174
77.038628	1008.719849
80.024544	107.344521
92.023735	65.211143
93.033829	880.072937
95.010979	77.937569
95.04969	482.270477
97.030159	60.071453
105.033607	9162.725586
105.040375	134.313293
112.032295	67.600159
121.026169	20.962599
123.044647	1044.830322
134.014343	35.925903
134.027344	67.068222
134.046188	3730.560547
134.059082	43.99419
134.608688	36.643963
135.044907	415.328644
154.052261	9919.157227
154.066589	32.991722
154.973923	14.006199
155.048569	257.4328
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229021
PEPMASS=354.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229021
SCANS=17538
84.957939	19.957682
97.061615	12.63285
354.12973	54.89679
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229023
PEPMASS=332.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PHA-690509 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1
INCHI=InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)
INCHIAUX=NFSKEXQRNDSSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229023
SCANS=17540
20.202742	20.992748
39.02364	116.404778
41.038731	108.154739
42.034508	133.567139
43.017826	92.555191
43.041878	69.572388
43.054092	134.467621
56.981167	76.736351
57.069374	56.41703
58.995213	273.860352
65.037903	55.17075
67.05555	124.683121
74.005524	55.133644
77.017136	62.075451
77.038986	387.490082
79.054329	333.781067
79.113663	32.728622
84.080894	223.208542
85.008499	41.806854
86.005646	34.520634
91.054619	251.014755
92.049904	149.674698
93.058029	291.511719
93.070015	672.915466
94.064217	302.446686
100.0084	60.259747
100.025124	71.581612
101.016937	5165.776367
101.04171	198.654739
102.015427	155.366409
103.013237	28.38055
103.053993	1422.521851
103.058502	54.66024
104.836876	16.209354
113.591019	12.134563
116.052391	19.360346
118.065025	385.302338
119.997162	91.7146
120.059074	87.262451
120.068512	57.528439
120.080696	42016.089844
120.087807	34.451031
120.093979	342.730225
120.399155	61.927189
120.406044	59.521351
120.787483	34.635216
120.936043	16.306341
120.989647	13.662346
121.064613	1693.446899
121.076019	35.865063
121.338684	14.227647
127.032707	1249.794067
127.046295	39.819069
128.031754	177.152374
128.040344	4031.584229
128.048645	84.972717
130.036713	25.284306
143.037979	19.062548
143.050339	25.894794
143.063858	32925.117188
143.07373	22.733448
143.080215	226.589783
143.161255	10.690385
143.204559	11.767995
143.655701	20.68399
143.851074	22.265142
143.96553	17.428453
144.047379	145.012619
144.059738	135.462418
145.059128	398.121094
145.27037	22.626322
162.091812	5991.964844
162.101913	89.397575
163.08992	43.610184
190.085098	86.039001
314.131287	34.695312
332.1427	329.705872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229024
PEPMASS=461.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GSK2798745 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(Cn2cnc3c2cc(C#N)cc3)CCCC2(CN(c3ncc(C(C)(C)O)nc3)C(=O)O2)C1
INCHI=InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3
INCHIAUX=URCMKDJBULWNAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229024
SCANS=17541
40.478539	49.904308
43.054749	61.448471
55.054222	323.250458
61.254471	11.373201
65.038589	113.389656
67.054062	330.57428
69.070854	81.99765
69.824333	23.954416
77.038445	835.881287
77.041656	39.41629
79.046448	37.450272
79.05397	4410.3125
80.062477	54.522438
81.069336	154.277832
91.054565	1019.171509
92.050034	183.457306
93.070068	5938.415039
93.076675	238.871323
93.082504	140.892456
93.198402	10.414761
94.063683	72.040924
95.047722	54.827232
95.084816	683.770203
105.07019	384.882507
107.06205	49.73983
107.085945	198.072205
108.054779	142.927078
108.080345	23.278164
109.077507	134.766174
109.10154	205.109039
117.043068	70.262878
119.051834	10.839315
119.06057	959.848083
119.084999	227.980392
120.400558	21.536922
121.075653	132.108612
121.101372	3985.586182
121.239891	35.766415
131.077286	23.378794
133.068359	24.696472
135.091309	32.103741
135.119614	19.93689
136.086884	4381.499023
136.111176	14.307919
137.00383	12.710315
137.9897	10.414761
144.055542	2302.974121
144.065903	24.404173
145.050201	34.218491
147.089401	99.3106
147.993393	11.541951
148.064789	40.878986
148.086548	6189.449707
148.927963	15.335196
150.101822	155.94191
156.055786	516.968933
156.073105	31.721094
158.070404	419.841858
160.087891	36.691162
162.066223	548.263672
162.099426	263.319092
170.07048	80.939308
173.085419	46.486923
174.103027	121.419914
176.118607	73.194427
180.077423	517.180115
184.097321	13.241492
186.103088	120.78894
188.110214	40.679325
188.117523	89.732224
200.115799	51.998955
200.119186	20.14329
208.088806	91.859634
222.101837	104.287071
229.153244	39.696899
230.092712	73.909859
234.102951	25.574476
239.153763	71.741508
256.180969	6973.129395
256.198669	25.28808
256.210388	16.702681
264.149933	2872.680664
265.1698	13.370851
274.190765	58.314285
292.13916	25.166748
300.163391	59.722767
300.170807	550.528687
399.230225	3376.813721
401.229675	28.309458
401.452942	10.96608
443.218719	1902.599731
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229026
PEPMASS=484.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25)
INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229026
SCANS=17543
43.055298	43.594505
85.101593	17.933809
85.110001	17.087582
161.048447	11.350697
185.118317	31.520357
205.071198	31.362947
219.051468	75.012192
233.068756	36.990879
249.055649	23.227217
249.062485	55.351513
271.044281	13.479519
287.072693	37.490189
287.078674	113.205299
305.080688	26.533831
309.061096	45.001705
323.0979	35.71336
427.290802	12.760487
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229027
PEPMASS=462.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(c2cc(C(=O)OC)c3c(N)ncnn23)C(O)C1O
INCHI=InChI=1S/C21H27N5O7/c1-3-4-5-6-7-15(27)32-9-13-17(28)18(29)21(10-22,33-13)14-8-12(20(30)31-2)16-19(23)24-11-25-26(14)16/h8,11,13,17-18,28-29H,3-7,9H2,1-2H3,(H2,23,24,25)
INCHIAUX=SRKWRBNJPKKKHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229027
SCANS=17544
39.02544	50.1945
41.039165	486.503754
42.990147	15.691
43.017681	23.295849
43.030857	17.440134
43.054443	932.240356
43.060173	19.573061
45.03355	45.55521
45.045521	46.849133
55.017933	74.681145
55.054226	390.603485
57.033138	122.407349
57.069851	480.154114
69.068962	158.224976
77.036308	11.26288
78.033554	29.169893
83.086098	207.099731
85.027771	145.975388
85.100899	933.756714
89.058899	126.607307
90.033562	34.513313
93.069481	36.503586
94.028732	40.301594
95.085434	292.134857
101.061134	17.558313
105.044647	82.795921
106.030151	39.348595
111.078163	38.560459
113.090836	20.813082
113.09639	1357.194214
115.028999	133.723816
119.027359	95.326355
120.042152	30.306314
130.039993	78.375084
131.022934	290.926666
131.106781	132.584213
133.053268	35.320759
145.001892	116.521751
145.051392	58.12674
147.019043	176.737488
147.067642	288.690765
149.048737	43.355381
156.018051	83.522827
158.03421	57.887478
159.052963	48.427361
160.032272	33.111645
160.037735	319.285736
161.04985	55.919655
162.028305	51.627506
170.03569	19.744059
170.046951	38.228065
171.053925	83.891136
173.045914	177.800522
174.04071	38.480522
175.061142	411.743561
175.069931	48.050476
185.117218	35.823273
186.029861	100.196999
187.048141	134.245728
188.033554	54.039497
189.040756	309.335602
190.055191	73.686989
198.04216	18.959759
199.049713	15.131744
200.056747	422.747833
200.064362	34.650566
201.040161	78.7015
202.072845	93.222511
203.055542	145.481201
203.127991	55.89312
205.071732	3126.982422
214.035629	46.507015
216.051132	62.44408
217.036209	19.407995
217.092697	25.952856
219.051697	220.607407
228.029434	24.531187
228.042374	65.32019
228.05098	2883.028564
228.070328	40.587254
228.087357	16.274506
230.066986	654.659973
230.080795	19.094179
231.063019	47.660755
231.076309	92.832268
231.088913	16.978394
232.083267	354.969025
233.066528	1967.717529
234.0634	127.195549
242.062286	25.264946
243.054291	10.825344
249.061539	51.667706
255.049942	75.283966
257.068787	42.334888
259.083862	46.609901
260.077911	5770.777344
260.095276	77.3228
261.074677	84.430855
263.075928	27.007818
272.078735	32.614307
273.058197	28.841871
275.07785	81.211037
282.066162	50.049313
287.077301	210.077606
291.072968	131.860962
300.073425	53.75795
302.080688	39.84
302.091125	85.382187
318.082611	113.660454
323.091675	39.283257
332.099701	75.921143
350.101379	13.723667
350.110107	221.445419
372.16217	13.646709
386.485535	17.285681
403.158203	60.45171
416.192871	12.509412
430.172485	2133.393555
436.197845	27.336458
448.187164	36.759655
462.188904	39.89489
462.205902	39.780018
463.193542	109.951424
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229028
PEPMASS=462.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229028
SCANS=17545
41.038731	71.459534
43.01815	260.538239
69.033035	501.212708
69.041267	36.171402
85.028633	239.545044
91.0541	816.02179
97.028412	8487.079102
97.037079	83.77887
97.939667	10.894718
98.04615	30.468657
115.039368	208.22316
121.037529	66.362831
139.039093	877.467163
139.048294	19.097397
157.048187	173.210617
282.089966	25.995667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229029
PEPMASS=484.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ChemDiv1_024591 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2ncc(=O)n(Cc3ccccc3)c2=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C21H23N3O9/c1-12(25)30-11-16-18(31-13(2)26)19(32-14(3)27)20(33-16)24-21(29)23(17(28)9-22-24)10-15-7-5-4-6-8-15/h4-9,16,18-20H,10-11H2,1-3H3
INCHIAUX=QCGYEFHYQACXPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229029
SCANS=17546
43.017635	63.596462
55.016148	47.717495
69.034279	100.445343
91.054726	100.483345
97.027946	347.467194
139.03894	102.203835
221.042419	97.061081
226.061462	13.198654
281.063751	72.787888
282.085052	73.367371
484.133942	278.443359
485.12616	35.843174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229030
PEPMASS=393.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-041 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(OC(F)(F)F)cc1
INCHI=InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)
INCHIAUX=JZGLECLGVQRPPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229030
SCANS=17547
58.029434	179.02475
68.994682	86.929535
77.038475	2645.955322
95.048294	77.947823
97.044502	157.748795
103.054085	10231.978516
107.047806	82.990852
121.028732	680.915588
121.050507	170.870895
123.060593	1146.038208
131.060165	79.257668
132.044083	800.596008
149.072784	165.069901
150.052765	122.812805
177.065643	207.113495
189.052094	4103.735352
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229031
PEPMASS=444.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-(L-prolylsulfamoyl)adenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1
INCHI=InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)
INCHIAUX=LKVJEMXWEODCAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229031
SCANS=17548
41.0387	36.003971
55.018242	110.988762
69.033546	281.49649
70.065323	1140.782471
97.028221	1608.367065
97.037468	70.232841
115.086586	143.497314
119.035622	94.436958
135.056091	31.786308
136.061722	6972.094727
136.070801	216.35788
136.076508	62.607311
148.063614	35.848175
166.085907	94.278992
178.072495	60.079098
250.093903	1426.075684
250.113327	60.093464
268.105347	273.86554
347.07785	186.021484
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229032
PEPMASS=344.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14108535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
INCHI=InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21)
INCHIAUX=DYSWVQRYYRJTMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229032
SCANS=17549
27.022203	28.674994
39.023304	96.349342
41.039104	576.664429
55.018269	222.639084
55.054951	875.65094
57.033508	269.208374
57.058685	76.85717
69.03376	2120.692871
72.063461	48.631855
72.070152	19.253405
72.081024	5243.445801
72.088181	206.733749
72.094154	29.053089
72.761124	12.506115
73.02771	81.617889
85.029694	108.349792
87.043175	76.222076
96.019073	802.376648
97.028481	13043.017578
97.041985	106.712517
98.118782	13.451532
98.778015	24.920298
113.045677	1163.391724
114.030045	119.746269
115.038536	485.460388
116.966164	64.61158
135.029434	52.768349
161.043015	111.533195
161.047882	32.200764
168.101517	32.512852
204.122086	490.754944
232.117935	253.422516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229033
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)
INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229033
SCANS=17550
39.023605	47.932659
42.966137	33.800011
55.054516	982.946411
56.050865	162.420319
57.033951	205.246567
72.081169	4565.708008
72.088425	174.56221
84.081001	547.550476
87.044701	56.083145
103.03997	73.319237
109.051086	292.442413
110.035049	2301.474854
110.041527	40.444435
122.033653	157.4944
134.046249	72.48336
134.98024	14.074931
135.030289	5821.112793
136.025787	150.590622
136.039841	47.044193
152.056839	15986.475586
152.067841	145.59877
152.130997	13.269971
153.040039	105.179733
153.050888	205.094925
153.076569	23.166752
164.053925	112.333237
176.12767	118.055717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229034
PEPMASS=518.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyronaridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229034
SCANS=17551
71.069786	101.402702
333.068451	100.182175
340.111115	218.213043
341.10672	107.973473
341.115936	1598.894653
348.088776	34.035538
376.084991	6242.750977
376.110046	61.12751
378.083496	1429.108521
378.099976	2009.726562
379.097137	118.549355
380.099304	241.606827
380.439758	24.073772
446.891052	16.305521
447.15741	2347.716064
449.154327	553.929321
449.32016	26.790371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229035
PEPMASS=419.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229035
SCANS=17552
42.034256	127.48436
56.049919	808.855896
58.066128	120.460396
70.065315	1082.381104
72.080765	412.481079
83.073524	30.668943
84.079681	161.176804
86.05983	204.854218
98.097046	51.790749
100.075798	31672.279297
100.087578	332.205261
101.072487	173.864426
128.095551	130.206314
128.107193	49227.179688
128.121475	369.27829
128.319336	22.942024
128.78624	23.869158
128.795761	15.762927
128.842133	21.670988
128.90213	11.81441
128.956146	38.121819
128.965591	26.456396
128.99559	10.657848
129.065048	42.620144
129.103149	153.25856
129.174698	12.214435
129.398148	11.447436
276.075562	51.101833
292.108002	739.740601
292.117065	155.197403
318.121857	162.818878
419.20929	267.272491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229036
PEPMASS=500.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=osimertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229036
SCANS=17553
39.540592	25.307795
42.034512	926.586121
42.038834	68.669373
44.050034	1384.353882
49.992008	49.736626
56.049873	599.542542
58.067112	55.903584
59.070435	24.054665
68.049423	27.785179
69.543564	23.998997
70.0653	3577.841309
71.072838	75.855331
72.035683	59.26273
72.038132	92.310699
72.05175	81.96534
72.05954	72.417923
72.064819	21.717442
72.069466	45.717682
72.081276	94301.21875
72.091057	2110.981689
72.15168	27.350992
72.320595	22.49651
72.327408	204.451874
72.332687	150.389496
72.578033	26.349472
72.637299	22.275845
72.662895	17.200481
72.755547	31.247551
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397.177246	349.889648
398.164459	100.067635
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427.187225	2425.125977
429.21875	42.657574
440.199799	237.380386
440.223938	31.147984
441.204163	57.095535
455.218964	1238.39978
456.230347	47.17408
500.276489	969.42157
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229037
PEPMASS=654.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=144141-97-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(NC(=O)OCc1ccccn1)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)OCc1cnccc1
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INCHIAUX=SSIBMWPFXYSVEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229037
SCANS=17554
38.012684	44.592281
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349.23175	61.770733
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365.20401	57.896999
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382.211731	219.111618
385.189606	619.940491
392.232483	336.9021
402.216736	60.582783
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403.216461	55.040497
418.203522	74.431259
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483.278564	63.252151
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501.284607	731.054016
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545.274353	1575.365845
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610.337158	502.370178
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636.3172	554.506592
654.328125	1028.037109
655.309814	38.504574
655.325684	172.226685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229038
PEPMASS=413.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL24691112 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)NC(C=O)CC1CCNC1=O
INCHI=InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)
INCHIAUX=HXJZYYCILNIXEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229038
SCANS=17555
42.033184	14.038031
55.018013	21.297991
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116.049294	311.561249
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127.086395	42.875572
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144.044296	4010.84082
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144.063782	19.505747
157.097076	855.684631
186.127136	47.354408
229.127243	16.400927
229.134064	301.455322
229.141174	26.696407
230.13324	28.977507
235.144684	56.277172
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229039
PEPMASS=530.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229039
SCANS=17556
55.018116	228.671906
58.065159	466.240295
112.075668	6758.672363
419.126953	213.612488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229040
PEPMASS=508.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229040
SCANS=17557
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113.431053	25.625532
113.532532	20.74538
113.578735	23.316607
113.786957	15.320509
114.325912	17.5327
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229041
PEPMASS=611.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229041
SCANS=17558
67.015739	40.588943
145.997299	309.444672
161.044037	40.411209
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182.11554	126.098679
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216.073242	86.715164
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229.064926	30.302282
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244.068451	93.613449
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269.060211	12.37319
338.112854	450.015808
338.123047	17.736298
380.121002	62.162548
567.180603	16.99415
584.175049	27.526768
584.188416	120.796234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229042
PEPMASS=422.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229042
SCANS=17559
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404.041107	342.50946
422.053864	1479.971802
424.045563	18.488398
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229043
PEPMASS=444.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229043
SCANS=17560
95.086357	33.093563
184.036835	29.723604
444.040161	16.116426
444.047485	12.368176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229044
PEPMASS=372.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1
INCHI=InChI=1S/C18H18FN5O3/c1-9(2)15(16(25)22-11-4-5-21-13(19)6-11)24-17(26)14-10(3)7-20-8-12(14)23-18(24)27/h4-9,15H,1-3H3,(H,23,27)(H,21,22,25)
INCHIAUX=VHGMWHLRBQVHCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229044
SCANS=17561
39.024799	99.026482
53.039433	179.315262
55.054527	5050.637695
55.059879	98.401276
66.034004	328.170715
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72.081276	195.808304
73.06488	42.403393
78.034172	140.759445
92.049858	204.382462
93.044731	4000.767578
96.024368	74.818893
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105.044853	1485.84729
111.055527	378.087311
112.946014	37.25008
113.036209	10.583668
113.04097	44.807766
113.050873	58273.085938
113.063957	499.064606
113.098267	10.069101
113.130898	19.393427
113.265846	12.501086
113.359642	67.803162
113.366325	52.676437
113.601051	13.907434
113.610764	23.1639
113.675339	26.240007
113.844368	25.999304
113.874657	18.808611
113.91478	20.209208
113.923874	12.518788
114.034927	106.657234
114.047997	620.475159
114.075775	51.264645
114.092003	27.390699
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114.353172	20.194057
114.662949	17.579187
117.044937	52.872719
132.055817	47.893604
133.039948	1065.182739
133.047623	59.748268
135.055176	361.141541
160.050186	841.643677
161.021164	35.790871
161.034576	7332.27832
161.045288	58.204418
161.1091	96.005341
161.832458	19.843657
168.100998	34.386723
177.92131	43.811138
178.061417	14134.626953
178.074997	133.945663
178.083908	40.057102
178.625336	13.716588
179.056595	144.997971
179.072739	81.251472
179.163116	14.843349
179.607544	15.828485
190.0569	68.899757
190.061707	467.156311
204.076218	73.07692
214.095398	52.048225
216.116684	76.277817
231.976746	13.813133
232.09584	81.335594
232.108047	21043.828125
232.121948	101.118256
232.130295	19.315912
232.151993	21.32736
232.24852	15.391497
233.255005	10.961375
233.489899	11.13867
233.679657	13.534489
234.264099	11.328067
260.102509	1128.875366
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229045
PEPMASS=589.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229045
SCANS=17562
39.025238	94.067856
41.038555	91.767555
43.054516	666.705017
44.050022	3680.865723
44.056221	81.889412
45.034668	112.565361
51.023384	24.135565
55.016956	103.531487
55.053066	52.62883
67.018089	725.406494
70.064362	118.326729
71.085716	1080.796875
72.045464	31.406847
73.028885	119.622856
77.040245	86.241249
78.04248	50.87656
79.99057	65.246368
80.051239	45.258579
90.055168	542.032043
90.068962	10.967144
95.049034	416.782104
98.001862	95.699043
98.060043	392.958344
99.046173	47.119034
103.054451	371.453491
104.048645	41.913376
106.005119	175.068359
120.081512	254.64743
121.064919	940.300415
121.078598	25.784832
124.015579	211.744476
130.040787	63.992424
131.048584	394.502075
135.066727	870.606384
144.054626	45.972286
146.07193	96.812241
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147.066681	2866.145752
147.077805	13.768817
152.009201	39.482178
156.024139	65.380615
158.033554	91.678596
159.059921	43.901974
159.066147	153.696823
160.050842	66.393898
160.132828	127.099655
161.045166	241.567154
165.010925	416.899231
172.061081	297.114227
172.073853	49.52039
173.082504	354.032867
174.03009	49.975163
175.013535	38.123554
175.061142	1673.075806
178.025345	252.917038
182.036987	301.683563
183.020523	558.497498
187.061188	13.007758
196.037613	173.835266
199.016098	213.903107
200.033569	60.601948
200.047134	24635.908203
200.056015	44.409988
200.061035	36.902115
200.067062	130.649994
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201.032745	55.60865
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201.086838	62.691605
202.072205	6823.998047
202.087372	65.280327
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202.354019	16.210943
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211.014862	162.177795
212.055771	25.768892
214.071411	51.075848
224.031143	52.686451
224.050003	60.073734
228.038086	73.169357
228.04361	119.565437
228.08136	42.071301
228.089584	59.946358
229.025909	1454.716553
229.044724	55.148216
229.060089	70.602394
229.071747	8001.165039
229.08255	70.243767
230.070999	30.137392
230.175827	16.315931
236.042755	46.152279
238.072952	63.772102
242.057602	57.532867
246.052475	5597.328613
246.068298	86.000008
247.073654	28.02384
247.202484	27.070076
254.049622	57.601635
254.057678	1398.953003
256.082306	193.497879
256.086121	51.46933
270.052948	47.645935
272.054932	15.151688
272.058563	48.953545
272.068024	11630.969727
272.083466	79.996994
274.081696	39.347389
274.092834	2164.602295
274.100037	48.898102
274.106506	72.738159
275.090363	14.730172
282.048767	48.866718
288.06366	41.086639
300.062378	1553.006104
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316.131378	204.402191
318.0625	52.550602
318.073578	5169.919922
318.089081	28.1528
318.192352	36.671413
370.141693	116.425369
388.153015	342.623016
430.095551	38.113861
571.206055	24.515661
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229046
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229046
SCANS=17563
91.030098	75.370422
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104.050621	326.347076
105.043724	212.66716
122.040291	612.853271
131.061035	199.262863
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189.055847	64.400993
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206.034241	80.148544
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213.070663	561.185852
214.079849	84.889076
214.085907	61.768593
220.01503	56.674541
226.078339	535.088745
227.047607	2232.978516
227.058563	55.323387
237.031693	1120.978027
239.070923	57.81208
251.082138	136.786972
252.093567	348.550629
257.037689	1709.082886
258.047119	74.772789
265.039795	42.332794
276.07782	106.859703
277.04599	577.722351
279.105835	101.644173
280.119507	39.856827
397.0867	259.134888
420.113403	25.650238
450.093536	44.040051
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451.100708	51.278362
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477.101196	43.081024
478.108246	511.309204
481.090576	19.913744
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491.114594	165.72226
498.115723	271.664764
498.136078	28.617294
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501.09137	95.208878
501.09433	24.78091
502.092621	51.378258
517.638	38.369778
517.77655	43.7262
517.842896	27.344383
517.871948	29.964203
517.969421	59.198536
518.019165	58.381752
518.05127	104.199783
518.080383	282.686951
518.121643	74826.984375
518.148376	1619.81604
518.277771	11.091105
518.299255	11.674518
518.333374	21.310606
518.630188	21.009993
518.792786	20.091856
518.802734	32.684902
519.03064	55.091007
519.266113	18.630838
519.327026	32.043007
519.346313	15.503601
519.48175	18.180984
519.524597	26.959642
519.588745	36.291412
519.640991	28.618883
519.759277	12.637846
519.853333	30.904692
519.882141	16.550011
519.932251	16.517159
520.033752	11.802638
520.071899	22.73612
520.219116	14.837797
520.377075	10.285995
520.418213	16.91617
520.448486	24.867165
520.485413	16.292145
520.604858	18.663292
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520.989929	14.016286
521.12561	60.668949
521.524902	12.260724
521.588135	22.194138
522.693359	17.725115
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229047
PEPMASS=446.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229047
SCANS=17564
39.024342	166.23172
41.038715	370.534698
67.054466	237.656052
69.070045	3050.619385
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182.092209	795.390564
193.133453	425.582977
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194.159958	74.270546
194.166519	196.508423
196.999313	3552.441162
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205.135208	47.219784
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208.999039	12129.082031
209.016296	122.55101
210.410416	28.577154
222.156082	98.869377
223.014877	1286.968384
224.023788	35.176739
233.129364	229.489182
247.051285	210.726532
250.155121	1865.193848
251.152374	77.061272
265.061096	8355.374023
265.082855	64.770432
265.992676	14.237288
266.635376	22.286451
277.062408	75.478325
401.126282	140.517029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229048
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229048
SCANS=17565
195.13591	19.66823
207.100388	1406.098511
221.113647	68.720695
225.110672	1308.582153
239.125626	17941.447266
239.143585	46.846092
240.646942	18.044996
379.245941	993.440002
380.240662	28.79882
423.235748	19861.078125
423.260986	130.325562
423.307434	31.524315
423.66803	44.813866
424.285614	44.392841
424.562134	10.846096
425.041229	11.167548
425.675171	22.914961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229049
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229049
SCANS=17566
39.023449	139.363876
41.039089	387.402527
42.16288	43.473804
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77.0383	181.954224
79.054169	3420.490723
81.070068	7561.587402
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85.065353	937.555115
87.043999	245.833313
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185.116791	275.860565
199.133194	633.95282
217.141281	97.359558
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229050
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016229050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229050
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356.184448	69.907494
374.193787	4588.593262
374.231628	12.281088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229052
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=QPUVKSKJCNGSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229052
SCANS=17569
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282.133728	153.906219
310.165802	250.922867
325.178558	72.444626
352.213776	243.100983
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229053
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229053
SCANS=17570
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229054
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aprepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229054
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229055
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229055
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141.066299	93.0
142.082916	82.0
143.085602	533.0
144.053543	97.0
144.104446	124.0
145.050583	69.0
145.101944	1205.055664
146.056747	118.0
146.073074	182.0
147.067917	1260.0
147.080536	1690.0
148.05275	103.0
149.046234	113.0
149.065414	123.0
150.05513	2390.0
152.060211	83.0
155.071091	91.0
157.076385	100.0
158.059509	178.0
159.080154	151.0
160.075775	246.207016
160.0849	344.792969
161.045883	125.0
161.097458	545.375488
162.054779	286.887695
162.09169	3036.0
163.071274	130.0
165.070969	98.0
172.075211	93.0
173.080032	82.0
173.092422	86.0
174.098129	85.0
175.074066	350.0
175.11322	330.0
176.066147	178.0
176.105759	101.0
182.074753	81.0
188.072189	441.171631
191.088821	112.0
198.092865	63.0
203.086578	90.0
209.097488	71.0
211.103119	114.0
211.112244	90.0
216.100479	350.0
223.100891	59.0
226.087784	117.0
238.124924	149.0
238.134613	85.0
242.118317	476.0
247.105133	124.0
251.128403	110.0
254.11647	99.0
254.15654	103.0
264.104797	86.0
266.117371	97.0
266.1539	283.0
270.111206	82.0
276.138184	70.0
277.143921	70.0
279.137238	91.0
281.143005	86.0
282.102386	79.0
294.127686	59.0
294.1492	1095.953979
384.195526	103.0
385.172058	68.0
402.214081	88.301208
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229056
PEPMASS=424.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-48375 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229056
SCANS=17573
59.060383	126.0
61.980358	11.0
108.248116	11.0
357.62088	11.0
488.970001	11.0
706.532959	11.0
998.797424	11.0
1077.339478	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229057
PEPMASS=549.28
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antimycin A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC1C(=O)OC(C)C(NC(=O)c2c(O)c(NC=O)ccc2)C(=O)OC(C)C1OC(=O)CC(C)C
INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)
INCHIAUX=UIFFUZWRFRDZJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229057
SCANS=17574
56.049652	229.0
58.065208	104.0
58.487244	101.0
74.059181	1020.0
80.049583	108.0
81.068771	52.0
83.084976	94.0
84.045097	156.0
95.08799	188.0
103.069458	11.0
108.044151	470.0
108.675026	40.0
118.028748	92.0
135.055161	240.0
135.858551	150.0
136.03952	9249.427734
136.08931	17.0
136.729507	62.0
136.916885	24.0
137.754349	13.0
143.78035	11.0
146.023575	741.0
147.321716	57.0
147.65361	25.0
148.977219	99.0
153.917358	85.0
154.020645	11.0
164.0336	2680.276611
165.25061	11.0
167.466782	47.0
182.042969	84.0
191.082306	561.0
192.718445	43.0
193.062485	113.0
193.089279	116.0
201.06604	95.0
201.293259	11.0
209.092941	186.0
219.07373	171.0
236.035522	28.0
237.086655	4432.831055
239.233795	14.0
240.011795	25.0
247.069839	187.0
265.083466	932.0
266.094299	124.0
317.035187	11.0
376.291016	86.0
379.17868	63.0
453.023163	11.0
455.755066	11.0
458.441345	11.0
551.60791	93.972977
551.669067	79.0
588.942871	11.0
748.140808	11.0
956.313416	11.0
1187.450806	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229058
PEPMASS=518.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyronaridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
INCHI=InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229058
SCANS=17575
70.065178	78.735092
265.002899	10.109991
313.124298	19.222685
326.094299	20.887939
341.10498	57.564163
341.11322	84.589066
341.122131	158.287323
345.064301	13.668298
361.06604	56.519283
376.085602	1284.011719
376.100159	26.592884
378.077759	101.973541
378.082794	165.217255
378.100433	112.94574
378.104126	114.686249
379.103241	164.667435
447.158112	394.037659
447.174957	76.878113
916.25769	11.297709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229059
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
INCHI=InChI=1S/C25H14F7N5/c26-19-4-2-1-3-17(19)23-33-21-9-10-37(13-22(21)34-23)12-15-6-8-20(36-35-15)16-7-5-14(24(27,28)29)11-18(16)25(30,31)32/h1-11,13H,12H2
INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229059
SCANS=17576
105.045357	112.0
188.043167	496.0
188.053543	105.0
208.050491	108.0
213.068848	108.0
227.045639	189.0
257.04303	84.0
258.033569	88.0
279.115173	125.0
366.498383	26.0
458.093933	102.0
478.107483	100.0
518.085571	109.0
518.09613	201.0
518.121887	2797.0
519.152344	174.0
519.375305	21.0
519.636597	46.0
520.420959	31.0
851.252075	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229060
PEPMASS=406.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enclomiphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3
INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229060
SCANS=17577
42.034027	479.974792
44.049843	16420.816406
44.055943	63.977077
44.242088	20.220415
45.053223	406.236023
45.220215	14.504893
49.185619	64.765053
52.950363	15.345741
54.094784	63.088165
57.057156	380.721985
58.06535	40589.71875
58.074394	559.54126
58.286625	64.262894
58.555836	29.951065
58.691933	28.455008
59.006977	16.023121
59.063374	278.542725
59.205109	12.139515
68.049751	99.286026
70.065086	1116.164551
72.015785	48.665005
72.080612	33314.140625
72.09182	330.365631
72.327774	18.761753
72.789566	17.883509
73.07827	55.944283
73.37149	18.840014
74.096848	789.482971
85.088921	367.477783
86.096504	3798.969971
91.054352	392.554138
99.001762	110.95533
100.096519	142.443314
100.112068	69220.757812
100.124901	613.643982
100.244278	18.300461
100.251595	17.284391
100.40226	158.984467
100.408539	113.035278
100.61824	38.665646
100.746986	14.323551
100.89061	58.986492
100.90963	22.679922
100.927773	57.88522
100.986336	23.712797
101.032356	22.199934
101.10994	216.019836
101.285477	13.657838
103.054825	41.570911
125.014046	130.622299
137.014877	158.19426
141.070358	128.995361
165.068069	429.531525
178.077377	1949.231079
191.083298	138.911652
197.689774	42.180595
199.030746	669.505676
202.075043	94.147453
203.078506	48.096832
213.04863	134.990005
219.080597	441.549683
220.089218	232.732376
225.048813	128.901871
228.092941	116.999123
239.088287	76.427406
240.09494	160.315079
241.102051	1113.062866
251.084457	117.869087
252.092285	273.304688
253.102493	699.825867
254.109756	1160.393188
268.090179	106.150635
269.135132	366.821564
270.104431	575.226562
277.079956	512.152405
279.074738	70.127998
279.115234	401.726562
281.09729	166.048508
284.113861	95.577492
289.080688	83.192924
295.109833	125.964951
297.128082	2763.305664
297.144287	131.728577
305.066895	530.912354
305.075348	172.872742
333.106567	644.942871
406.193512	6228.080566
406.242218	51.846363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229061
PEPMASS=444.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-(L-prolylsulfamoyl)adenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1
INCHI=InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)
INCHIAUX=LKVJEMXWEODCAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229061
SCANS=17578
69.03289	402.588348
70.064804	2140.427734
97.028206	5520.150391
115.085594	592.411377
119.034569	436.672729
136.061661	19767.685547
136.069702	100.222275
136.075577	180.019867
137.058273	795.185791
250.093369	3512.401855
268.105042	403.47467
347.077148	240.776016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229062
PEPMASS=344.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14108535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
INCHI=InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21)
INCHIAUX=DYSWVQRYYRJTMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229062
SCANS=17579
39.023079	501.981384
41.038857	398.852173
55.018055	588.366943
55.054325	1385.472656
57.033142	308.610565
69.033417	1799.270874
72.080635	6545.361328
72.090309	81.72644
73.028427	178.599762
96.019279	1497.502686
97.028481	15081.716797
97.035965	284.150543
97.043373	58.141479
113.046707	1512.893188
115.038551	440.18869
161.043976	124.70546
168.098755	71.182663
204.123215	404.086304
232.118439	213.472946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229064
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)
INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229064
SCANS=17581
56.048599	234.131561
84.08136	1039.457397
103.038086	136.561935
135.030533	9774.0
152.056931	24508.917969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229065
PEPMASS=317.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)
INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229065
SCANS=17582
43.029922	182.850021
45.033283	96.270462
57.033504	257.035583
59.991119	115.095573
69.034325	126.300461
71.012878	117.773262
71.991264	120.005592
84.959579	3676.727051
86.035065	82.59024
87.001312	282.680237
102.012039	148.360443
114.995697	327.058868
129.02269	5976.272461
129.034576	108.467209
130.006912	113.431625
142.991287	254.975601
157.017944	3799.659912
162.973938	1318.712402
185.012299	9198.210938
186.009064	117.426155
996.677368	10.51093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229066
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229066
SCANS=17583
56.048241	249.455017
70.064835	280.001312
72.08078	207.232834
98.095146	62.497578
100.075523	6600.219727
100.082581	150.982437
100.090851	81.012573
100.658806	13.974414
100.729851	20.16292
101.039047	11.881787
128.075607	28.988132
128.106979	10682.070312
129.231689	24.566107
130.783859	12.092898
292.108582	128.764145
419.209045	23.885693
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229067
PEPMASS=470.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dacomitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NC(=O)C=CCN2CCCCC2)cc2c(Nc3cc(Cl)c(F)cc3)ncnc2c1
INCHI=InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)
INCHIAUX=LVXJQMNHJWSHET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229067
SCANS=17584
84.081581	126.502235
96.044083	47.48299
123.100571	20.522545
124.112198	184.782028
128.105499	83.273079
134.094772	15.003798
146.060135	35.312332
152.107468	186.611923
188.071716	45.76944
215.072906	22.921432
215.086731	83.243454
319.075653	312.188721
345.055664	16.216248
357.092987	84.850693
373.090485	39.279282
384.360565	32.669582
385.08786	412.002197
387.08374	71.878799
387.101624	107.817261
387.108002	26.282959
470.176147	241.520569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229068
PEPMASS=500.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=osimertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229068
SCANS=17585
42.03413	403.119507
44.049675	530.014954
56.049412	304.962677
57.057091	352.566132
70.065063	1265.374756
72.05545	51.992882
72.065659	10.918254
72.080696	26052.677734
72.09063	319.365509
72.890244	25.818596
72.903252	18.48885
73.078186	81.70433
73.139748	26.898483
183.094818	61.892605
353.162231	76.605721
354.153748	50.757565
354.161072	55.831196
354.171783	126.434372
355.171234	40.650166
356.153381	95.56942
357.149048	39.07782
357.164032	56.752712
367.16983	32.657196
369.18277	104.635345
370.185791	53.472095
381.153564	42.184269
384.175049	46.738689
384.187897	31.102165
385.165192	17.908972
385.174774	299.69339
385.18573	295.54953
385.191895	18.717979
387.193146	124.593536
395.155426	31.523062
397.177521	157.366943
399.197906	29.531904
400.201721	171.424942
409.16684	37.158249
411.197754	48.448143
412.155731	37.379124
412.177917	361.28006
427.188385	668.757324
427.226837	21.531137
440.199554	54.222565
455.206482	14.502586
455.219879	327.078888
500.267334	43.387939
500.279236	152.524384
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229069
PEPMASS=522.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=osimertinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229069
SCANS=17586
394.152405	27.710993
421.171234	27.08219
449.170197	47.663162
477.200592	98.836479
522.258972	1087.920166
523.25647	84.758804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229070
PEPMASS=546.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229070
SCANS=17587
38.963566	304.024719
40.961571	19.835653
58.063229	14.579391
112.076874	311.245331
165.129196	15.980355
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229071
PEPMASS=530.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229071
SCANS=17588
55.018154	608.080566
58.065327	546.021912
112.049683	35.377522
112.075981	11275.746094
112.089157	86.651207
113.024368	10.464118
418.12146	53.844315
419.129517	367.499115
530.201233	322.740875
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229072
PEPMASS=508.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Remibrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(C)CCOc1c(-c2c(C)c(NC(=O)c3c(F)cc(C4CC4)cc3)cc(F)c2)ncnc1N
INCHI=InChI=1S/C27H27F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h4,7-8,11-14,16H,1,5-6,9-10H2,2-3H3,(H,33,36)(H2,30,31,32)
INCHIAUX=CUABMPOJOBCXJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229072
SCANS=17589
24.102907	11.728827
24.402018	45.256817
29.503286	34.551384
30.724722	35.017414
44.050076	72.136261
51.294384	44.959644
55.017906	3904.586426
55.023266	36.992958
55.558144	15.823603
56.049541	131.202637
58.065319	4943.123047
58.069794	101.752861
58.075871	40.389259
69.034294	37.536404
79.602722	44.515076
95.511559	19.369797
106.944641	28.107695
111.969955	61.595337
111.981583	12.341709
112.028275	67.881065
112.039146	30.887396
112.044632	19.585533
112.055168	47.466103
112.062706	72.58783
112.07608	139284.953125
112.088707	3326.220459
112.153229	10.727077
112.16259	15.861258
112.191643	13.536685
112.212608	18.0903
112.298027	12.306638
112.320953	13.91927
112.333107	15.460514
112.375717	14.066671
112.382675	305.732056
112.389191	305.779968
112.552582	10.328715
112.563744	20.023645
112.586639	18.917515
112.635902	15.777916
112.648392	15.7733
112.660896	13.464079
112.674171	12.205874
112.680374	14.195023
112.69426	14.417419
112.711296	14.73033
112.739021	11.351109
112.74662	10.724044
112.766937	25.925156
112.772324	10.252419
112.797249	17.710291
112.805992	26.463778
112.837158	11.844444
112.854492	17.751423
112.870598	12.229775
112.911774	20.83831
112.958336	15.125702
112.97657	14.376749
112.990005	11.082389
113.023033	25.707514
113.051811	19.767969
113.072044	449.378937
113.087067	186.743164
113.156776	23.703493
113.170311	19.945156
113.178665	14.993228
113.194939	20.058395
113.208366	16.524933
113.221985	10.84395
113.289703	20.494827
113.526825	13.739801
113.56131	20.101507
113.694565	18.695448
114.028381	12.24425
114.695175	16.863947
114.945412	17.869486
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229073
PEPMASS=422.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229073
SCANS=17590
44.97971	454.215912
52.018578	112.8797
54.033779	40.413902
78.035698	52.686024
79.029381	541.932251
93.043976	61.562126
97.041351	59.037891
103.02903	309.653015
105.042389	58.168766
117.044609	64.391785
120.055656	279.320648
131.024689	214.661194
131.028641	15.740995
143.050385	51.080093
145.039001	81.420151
145.048294	154.603104
147.023239	28.707468
147.043411	107.907692
148.051147	1305.841919
149.05986	34.14048
150.029541	63.433586
152.030426	101.179054
161.047974	38.366467
162.053314	241.721375
172.03624	126.906822
173.045715	135.655701
175.059921	44.359241
188.998398	225.586517
189.043213	97.618065
195.992264	68.090332
196.003311	868.387817
204.008362	310.698517
208.031036	26.00503
215.864258	66.200111
215.99733	18.09865
216.009064	9289.988281
216.891525	12.39139
218.004242	184.385269
229.002731	506.707001
229.01326	79.511986
230.024719	10.534846
231.020096	851.74054
231.026108	23.401386
267.062195	40.820736
293.035767	73.495834
302.03595	24.946627
308.006836	41.702248
320.041901	57.328152
320.047546	2630.879883
321.04306	24.763891
321.062195	78.39064
328.027618	33.864487
328.035614	87.751526
333.045258	46.280369
348.041229	3474.177979
348.062622	88.854912
349.035095	164.176193
361.035004	162.287018
376.047424	4737.978516
376.063751	87.384415
377.819702	15.982103
378.031464	22.928677
378.036682	27.282368
378.043671	14.476031
378.063934	283.41922
379.040924	11.918749
404.036316	23.822306
422.05249	756.750549
422.058777	11.373349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229074
PEPMASS=372.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1
INCHI=InChI=1S/C18H18FN5O3/c1-9(2)15(16(25)22-11-4-5-21-13(19)6-11)24-17(26)14-10(3)7-20-8-12(14)23-18(24)27/h4-9,15H,1-3H3,(H,23,27)(H,21,22,25)
INCHIAUX=VHGMWHLRBQVHCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229074
SCANS=17591
34.03249	35.855274
55.054478	2585.0625
66.033806	211.889175
78.03344	238.606613
92.050385	64.167305
93.044708	2283.002197
93.05175	29.351038
105.044449	643.592346
106.030685	14.279593
111.054558	233.152969
113.042862	40.62075
113.050949	27379.611328
113.061676	273.996704
113.071068	35.512985
113.360062	28.751539
113.366867	14.638095
113.814178	15.188874
113.862701	17.370726
114.047928	366.220123
114.301605	11.551959
117.045349	90.46524
132.057175	63.934822
133.039581	517.418701
135.057571	118.232643
136.059555	44.727917
146.086182	44.0816
160.050125	374.932953
160.054718	152.725739
161.034653	3495.166504
166.294754	11.211191
174.064285	40.068825
178.061005	7041.21875
178.080261	78.281876
178.091263	17.461412
178.148666	25.897251
179.044922	19.585733
190.061066	238.099869
215.102661	52.690151
216.109467	52.093884
232.072083	50.098492
232.082626	40.850574
232.1082	10749.935547
232.127121	71.763863
233.808563	20.158045
260.101868	386.95932
298.83551	48.696674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229075
PEPMASS=589.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229075
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229075
SCANS=17592
21.560392	15.920488
23.676268	29.853249
39.02319	65.36824
41.03891	93.470818
43.054363	549.624146
44.049675	2077.048096
44.05513	84.11264
45.033157	42.185184
45.045395	24.937908
45.511902	15.471128
67.018013	542.813416
67.026711	56.637833
69.033539	37.321739
71.085289	689.516296
72.04464	12.627149
73.028587	148.261917
77.03894	64.733833
79.988007	19.655796
80.049423	23.195763
90.054756	272.541687
95.049416	259.368469
98.000595	40.244972
98.059151	344.512543
101.024345	33.602993
103.054916	158.528854
104.036415	29.443926
105.045197	63.769966
106.004997	110.756126
119.022758	41.984112
119.059753	23.023342
120.055305	26.904903
120.080406	199.72139
121.064583	507.338959
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174.078293	124.438141
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175.061172	1169.326416
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178.01712	25.586275
178.026642	107.890541
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182.035873	317.642365
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201.043518	26.051865
201.077621	158.326523
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202.081512	85.631111
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214.072403	45.813488
215.055832	20.055393
215.084183	11.702245
224.032669	26.548658
228.039215	85.476913
228.043716	25.230797
228.088623	86.205666
228.999176	13.214857
229.025177	836.807495
229.072266	4433.550781
230.06424	14.920301
230.070724	64.612663
231.073135	28.067486
236.048508	33.349297
242.061157	36.261211
246.053009	2641.072998
247.052383	124.218063
248.082626	34.986435
252.03952	37.710121
254.058792	704.558411
255.054077	33.484856
256.082245	245.764587
256.089325	33.243927
271.78894	25.31094
272.068481	6245.853027
272.091034	35.963112
274.092987	1311.694214
275.107147	17.813145
300.062225	840.825073
300.076935	22.300766
301.060516	20.845079
301.076263	36.678913
302.078918	42.438164
316.125916	78.725891
316.138275	30.31707
318.063751	115.57428
318.073639	2499.185303
318.085144	34.725719
370.142853	22.934576
372.154694	13.093014
388.150818	234.696991
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229076
PEPMASS=446.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
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INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229076
SCANS=17593
41.038921	195.076813
56.048904	28.521557
67.054398	94.826645
69.069817	1376.540649
82.066803	40.001564
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108.043602	75.994499
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110.0737	64.11895
125.070671	190.896393
127.08638	2840.14502
127.095444	15.664534
137.047653	216.350922
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150.078354	54.883007
153.06311	64.300369
154.09642	370.447296
155.080765	453.925262
179.972763	5677.875977
179.992294	30.035488
181.967392	113.998512
182.094803	256.029236
193.134781	261.09552
196.999359	1591.614624
197.983292	808.560669
208.999008	6176.734375
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223.014252	923.368286
247.053238	87.555923
250.155716	840.582275
265.061798	3734.727539
265.086548	27.49638
266.055389	17.029133
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229078
PEPMASS=468.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229078
SCANS=17595
149.066086	53.0
375.202911	46.0
517.522827	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229079
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229079
SCANS=17596
207.098923	757.614868
225.109818	844.39209
239.11496	169.880768
239.125458	8851.013672
239.144867	51.881119
239.461655	27.449604
379.245483	525.967957
422.994232	20.649992
423.234802	8364.985352
423.25412	102.789566
423.270416	56.251324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229080
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229080
SCANS=17597
39.022614	63.027382
41.039032	109.45208
43.018127	585.345886
48.614758	57.225708
54.502514	14.826026
55.017818	109.835167
55.054413	1984.549194
57.033665	458.790131
67.054489	1638.350952
69.033463	1847.872314
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71.049248	800.613464
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79.054321	1986.319824
81.069756	3956.029297
81.079918	56.237949
83.049034	1140.025879
83.085823	1315.042603
85.027718	51.618874
85.064438	242.529556
87.044655	68.571205
91.05352	349.213684
93.069939	2616.713135
95.085808	145.093658
97.065102	1669.93689
97.101021	2061.75415
101.057434	38.45158
105.07019	178.729752
107.085655	3557.624512
108.625198	13.180966
109.062798	141.182571
111.080704	1412.821411
111.764633	22.38225
117.068916	59.732693
121.100334	507.245514
125.059891	2279.986572
125.071068	39.966515
125.095734	4932.122559
126.120354	14.807585
129.092773	29.237356
135.11647	534.494568
137.097321	42.966812
139.07579	93.414948
139.112061	212.088791
141.094055	62.55611
143.070099	862.334167
143.10614	213.221664
149.099289	34.793568
163.112732	264.333862
167.106522	630.315002
181.121994	1394.942505
181.131012	38.289047
181.147583	86.40036
185.116241	230.679199
199.13205	334.242035
401.287415	36.35421
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229081
PEPMASS=535.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aprepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)
INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229081
SCANS=17598
40.920326	83.230286
44.049675	3230.378174
55.028786	497.614258
56.049618	2562.431396
57.034428	145.491943
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70.028549	647.139221
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100.050903	311.171356
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121.052513	36.696716
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122.052765	1563.307129
122.916267	31.258099
123.024017	9814.358398
123.038628	252.825089
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127.060516	87.902466
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133.045288	139.795227
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178.080673	170.210403
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186.066284	1213.810547
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192.081772	2049.440674
196.076447	1466.68457
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201.032028	1211.634155
204.056854	226.282959
206.072632	6278.712402
207.0923	75.457504
210.092941	134.757339
216.055923	257.081696
216.063065	145.052872
217.076614	52.756561
218.071716	682.703369
220.08989	58.484856
221.038956	1023.838501
221.093063	54.161652
224.081284	83.604225
232.051208	132.011688
232.074783	844.347229
233.083694	1525.95874
234.067169	509.059113
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241.044647	2007.495728
249.079422	57.8498
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277.110046	56451.101562
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293.105865	39.108482
294.111176	88.892639
295.118073	853.573547
295.128571	188.278336
536.15625	42.529236
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229082
PEPMASS=625.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
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INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229082
SCANS=17599
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1299.318726	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229083
PEPMASS=402.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-48375 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229083
SCANS=17600
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294.111969	57.248451
294.148895	1993.926392
296.147858	46.017754
384.197693	109.673546
402.206909	224.990601
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229084
PEPMASS=424.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-48375 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229084
SCANS=17601
20.517237	11.0
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1292.421021	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229085
PEPMASS=355.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Valganciclovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WPVFJKSGQUFQAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229085
SCANS=17602
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176.12648	162.023331
186.111389	280.707977
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206.591721	10.535715
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229086
PEPMASS=518.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyronaridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
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INCHIAUX=DJUFPMUQJKWIJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229086
SCANS=17603
70.065399	47.061642
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379.082214	19.457211
379.104462	72.005753
447.157318	495.596222
447.177185	18.714802
449.135529	23.706017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229087
PEPMASS=518.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tegobuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccccc1-c1nc2cn(Cc3nnc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4)cc3)ccc-2n1
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INCHIAUX=XBEQSQDCBSKCHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229087
SCANS=17604
50.774723	20.0
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1101.697388	20.0
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1236.187866	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229088
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Enclomiphene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
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INCHIAUX=GKIRPKYJQBWNGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229088
SCANS=17605
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305.07196	634.843201
333.101318	470.085632
406.192627	6623.019043
406.219849	60.747765
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229089
PEPMASS=535.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aprepitant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ATALOFNDEOCMKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229089
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277.109955	14391.506836
277.129486	87.444748
295.118256	427.044739
1260.560059	10.352408
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229090
PEPMASS=444.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5'-O-(L-prolylsulfamoyl)adenosine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(C3OC(COS(=O)(=O)NC(=O)C4CCCN4)C(O)C3O)c2ncn1
INCHI=InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)
INCHIAUX=LKVJEMXWEODCAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229090
SCANS=17607
41.03875	146.5625
49.894749	10.431945
69.033745	95.79306
70.065231	1455.456177
97.028328	3837.403564
97.040749	111.379173
97.889732	32.154167
115.08606	321.106934
116.434006	10.863889
119.036774	160.111099
122.973274	94.361115
136.0616	14933.208008
138.0923	100.17778
166.087585	187.527786
173.076706	62.829174
177.031235	137.812515
210.410782	10.431945
250.09346	2990.453125
268.105469	416.684235
795.40918	10.431945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229091
PEPMASS=344.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14108535 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
INCHI=InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21)
INCHIAUX=DYSWVQRYYRJTMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229091
SCANS=17608
25.051657	18.865318
39.023117	419.477692
41.039024	621.755676
41.043175	38.510025
43.017303	71.228966
45.033192	221.050308
48.832905	48.805477
53.037807	27.297529
55.017899	736.620239
55.054153	1275.518799
55.468342	18.589094
56.050461	44.86068
57.033348	277.291962
57.057098	183.988297
69.033249	2248.347656
70.044098	15.61806
72.080521	6762.358887
72.087288	105.733185
72.164368	24.356508
72.392693	13.254415
73.028305	308.513214
73.118362	15.350132
87.042763	53.067509
96.019295	1631.171997
96.030441	28.302435
97.028297	16496.158203
97.036713	147.679184
97.040962	77.431488
97.803116	18.267769
97.839462	17.389574
98.041725	24.37347
113.046165	1362.537842
114.029869	183.729965
115.038567	466.483826
118.085945	122.388809
133.04892	52.306599
135.029297	159.157959
136.966919	11.074497
152.054871	310.551453
161.04184	17.433641
168.097946	21.676836
168.103165	156.719254
204.123413	378.009918
232.118744	94.427109
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229092
PEPMASS=366.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL14108535 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(N)C(=O)OCC1OC(n2cnc(C(N)=O)n2)C(O)C1O
INCHI=InChI=1S/C13H21N5O6/c1-5(2)7(14)13(22)23-3-6-8(19)9(20)12(24-6)18-4-16-11(17-18)10(15)21/h4-9,12,19-20H,3,14H2,1-2H3,(H2,15,21)
INCHIAUX=DYSWVQRYYRJTMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229092
SCANS=17609
62.332352	10.535787
135.028275	871.698914
247.778244	10.535787
366.140015	459.83905
655.966064	10.464213
785.922974	10.464213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229093
PEPMASS=317.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isatoribine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(=O)s2
INCHI=InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)
INCHIAUX=TZYVRXZQAWPIAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229093
SCANS=17610
43.029243	430.440582
55.018044	152.760559
57.033535	109.1539
59.04982	28.361908
59.989674	187.996948
62.005245	71.86171
68.024078	78.512825
71.012886	109.522728
71.990547	184.465576
84.95948	2939.043701
84.98571	59.382042
87.000961	530.832947
102.013451	200.045258
116.968452	111.425858
129.022797	6303.179199
130.006012	220.018661
130.019699	183.59137
139.99057	59.778435
142.010025	92.897148
142.991638	238.46225
157.017441	4678.185547
157.029022	94.7742
162.973267	1037.480713
167.986572	111.213173
185.012634	9603.415039
185.98291	24.548046
187.008133	230.797684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229094
PEPMASS=419.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NRC-2694 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#Cc1cc(Nc2ncnc3cc(OC)c(OCCCN4CCOCC4)cc23)ccc1
INCHI=InChI=1S/C24H26N4O3/c1-3-18-6-4-7-19(14-18)27-24-20-15-23(22(29-2)16-21(20)25-17-26-24)31-11-5-8-28-9-12-30-13-10-28/h1,4,6-7,14-17H,5,8-13H2,2H3,(H,25,26,27)
INCHIAUX=WBKHQQZRHCECKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229094
SCANS=17611
56.049782	220.718781
56.055065	48.629032
67.043221	50.611839
70.064697	275.007751
72.080727	166.969391
84.080299	43.764576
86.059761	48.369354
98.096863	49.861362
100.075493	9070.417969
100.08651	141.368134
100.091522	47.078793
100.160706	13.979001
100.252266	13.259254
128.106827	11426.448242
128.114014	106.828323
128.127426	49.766563
128.942291	10.283214
129.198486	17.60272
276.072937	67.375084
292.107849	208.056061
318.118713	39.907402
332.150543	18.469244
419.205261	80.263947
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229095
PEPMASS=500.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=osimertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229095
SCANS=17612
42.034531	208.860092
43.946846	47.237164
44.04966	595.802368
48.117752	10.623157
56.049473	276.139618
57.056931	486.753693
70.065094	1315.466064
72.022896	47.322563
72.056648	52.243145
72.064445	88.522736
72.080635	38354.382812
72.085884	179.387833
72.090881	488.716583
72.121735	13.151767
72.136345	32.371506
72.152245	14.970169
72.327347	18.927361
72.333183	11.339626
72.547066	26.547512
72.756287	14.163513
72.923424	16.056915
73.078125	215.088852
73.429939	21.220814
177.105118	40.784595
342.135834	28.414127
353.160065	75.937584
353.171173	73.840553
354.169098	137.610748
354.178925	105.922417
355.175232	55.804955
356.148834	294.506927
369.181915	304.352722
370.168091	197.079391
372.171234	39.472992
379.170013	49.001987
384.185577	118.470871
385.178284	663.253784
385.183716	169.885727
395.15567	33.227867
396.168365	76.05117
397.178833	88.288017
398.157837	45.241844
398.18042	94.36805
400.201569	499.402191
400.220337	37.888287
409.180115	52.056431
412.17038	224.872559
424.197784	37.139652
425.174225	54.565666
427.188477	929.180664
440.19342	117.35305
455.218292	602.953125
500.278656	362.023407
501.274048	33.26252
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229096
PEPMASS=522.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=osimertinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
INCHI=InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
INCHIAUX=DUYJMQONPNNFPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229096
SCANS=17613
407.157898	33.670002
522.176392	33.002686
522.256775	479.948883
653.908081	13.270365
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229097
PEPMASS=422.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aldose reductase-IN-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1nn(Cc2nc3c(ccc(C(F)(F)F)c3)s2)c(=O)c2nccnc12
INCHI=InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
INCHIAUX=YRGPAXAVTDMKDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229097
SCANS=17614
21.117804	11.0
23.102432	20.0
31.648737	11.0
32.092064	11.0
49.697166	11.0
62.468647	11.0
65.234543	11.0
67.249069	11.0
67.264526	11.0
74.118698	11.0
75.624466	11.0
82.54496	11.0
84.168175	11.0
84.67614	20.0
88.239281	20.0
103.884598	11.0
108.663895	11.0
112.302269	11.0
116.433998	20.0
126.87397	11.0
129.112808	11.0
131.463058	20.0
137.496796	11.0
140.556061	11.0
148.047928	217.0
150.675201	11.0
159.896393	11.0
165.788605	11.0
181.404129	11.0
189.384613	11.0
197.007462	28.0
211.094803	11.0
216.009415	688.202881
217.736465	20.0
229.364212	11.0
231.02034	101.0
235.628922	11.0
237.106705	78.0
238.948288	11.0
240.972488	11.0
251.089706	82.0
256.577148	20.0
275.114685	11.0
278.092468	11.0
298.343292	11.0
318.419495	11.0
320.038513	103.0
320.049896	87.0
326.213043	11.0
329.010315	11.0
334.399445	11.0
348.042328	332.419098
351.571136	18.0
356.215759	11.0
366.678345	20.0
375.780731	11.0
376.051727	34.0
377.914978	11.0
378.046265	68.0
379.638947	11.0
385.623627	11.0
411.825958	11.0
421.701294	20.0
468.553284	11.0
477.379333	11.0
484.944855	11.0
491.350586	11.0
505.452728	20.0
507.389587	11.0
539.408325	11.0
542.432922	11.0
545.392517	11.0
572.782471	11.0
577.151123	11.0
619.949585	11.0
630.663513	11.0
660.818115	11.0
662.450256	11.0
687.486572	11.0
694.438904	11.0
695.565125	11.0
707.26178	11.0
724.55835	11.0
725.624084	11.0
726.284241	11.0
733.225464	11.0
738.30365	11.0
742.680176	11.0
765.086792	11.0
765.729858	11.0
774.411804	11.0
774.656616	11.0
796.809509	11.0
798.406311	11.0
841.468933	11.0
844.460327	11.0
892.068298	13.0
896.897156	11.0
932.195251	11.0
957.628113	11.0
1234.862915	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229098
PEPMASS=372.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(S)-N-(2-fluoropyridin-4-yl)-3-methyl-2-(5-methyl-2,4-dioxo-1,4-dihydropyrido[3,4-d]pyrimidin-3(2H)-yl)butanamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c2c(=O)n(C(C(=O)Nc3cc(F)ncc3)C(C)C)c(=O)[nH]c2cnc1
INCHI=InChI=1S/C18H18FN5O3/c1-9(2)15(16(25)22-11-4-5-21-13(19)6-11)24-17(26)14-10(3)7-20-8-12(14)23-18(24)27/h4-9,15H,1-3H3,(H,23,27)(H,21,22,25)
INCHIAUX=VHGMWHLRBQVHCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229098
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229098
SCANS=17615
33.5467	40.343327
39.024025	136.947815
53.038456	180.61174
55.054073	3039.041504
55.059853	39.548664
66.033081	102.106361
67.02845	39.686378
78.035156	35.899929
92.049118	86.240517
93.044701	2740.130127
103.490623	51.48262
105.044617	1302.532837
111.055672	327.189026
113.00647	58.971783
113.042755	60.484623
113.050667	32958.125
113.057747	60.910076
113.063339	281.7547
113.12822	25.821321
113.20063	10.824897
113.35997	14.045943
113.522774	10.814333
113.788765	14.616078
113.904663	26.101196
113.950089	19.302324
113.965622	13.95215
114.035072	79.117958
114.047897	48.80661
114.148956	11.519859
133.03978	638.101868
135.056	245.502289
160.049637	482.390015
161.034348	4735.476074
165.065918	56.952698
165.078949	15.870446
178.046982	18.88628
178.061035	8537.206055
178.073044	75.372849
179.056137	87.460793
179.070801	27.635347
190.061569	405.619629
232.108063	13069.792969
232.122498	21.281569
232.129333	42.364784
233.279663	10.949693
233.655319	17.425447
260.102142	659.410217
261.1008	181.329865
955.976318	10.02034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229099
PEPMASS=589.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4083126 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1)C(=O)OCC(C)(C)C
INCHI=InChI=1S/C26H33N6O8P/c1-16(24(35)37-14-25(2,3)4)31-41(36,40-17-8-6-5-7-9-17)38-12-19-21(33)22(34)26(13-27,39-19)20-11-10-18-23(28)29-15-30-32(18)20/h5-11,15-16,19,21-22,33-34H,12,14H2,1-4H3,(H,31,36)(H2,28,29,30)
INCHIAUX=JFGDMCAEINDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229099
SCANS=17616
23.87509	21.203411
31.630377	18.816757
39.023441	105.092743
41.038918	177.79155
42.03413	53.565781
43.054676	562.625366
44.022655	55.571686
44.049671	2433.18042
44.054962	41.11187
45.034081	49.018505
45.045429	70.794426
55.018639	20.166895
55.054916	33.898331
67.0177	478.506744
70.065796	36.453762
71.085892	783.567871
72.04567	29.833721
73.028099	43.360126
77.039185	29.408146
80.049553	39.034615
85.029999	19.714849
90.054459	439.463196
95.049545	195.017822
96.044609	33.156593
98.000801	43.101849
98.059998	383.743805
103.053963	168.120804
105.044365	102.111092
106.004608	185.574097
119.061554	43.366581
120.054985	57.841511
120.081558	147.908997
121.064415	518.632629
124.015907	243.000259
130.040344	51.959049
131.02327	24.061987
131.048248	237.215134
131.062286	39.22855
134.06958	35.548622
134.983871	31.405397
135.066376	604.840454
146.071899	48.071815
147.066406	1951.484741
147.075287	94.301941
147.083252	32.285053
148.055099	35.986702
152.011215	21.021416
157.037506	18.467857
159.066544	115.809189
160.049698	92.890961
160.133606	74.625053
162.076477	23.057817
164.027206	27.633545
165.008682	146.038315
172.062057	213.567047
172.07515	30.685822
173.082214	392.37381
175.015884	86.650444
175.061844	1253.945435
176.061813	96.849724
178.027176	92.395027
182.036621	206.371964
183.017868	170.726776
183.021301	273.267303
187.049805	44.536411
196.03743	141.810913
199.015839	52.8447
199.968109	24.342455
200.0289	26.733122
200.046921	17704.841797
200.061249	80.234581
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201.062241	45.426552
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201.891052	19.385889
202.062408	37.09869
202.072464	4696.573242
202.08876	25.678637
203.064545	33.864132
206.0224	22.653454
210.032928	36.260178
211.015015	61.663708
211.019501	29.878685
212.064346	31.325102
213.039627	23.36846
214.071304	65.514992
224.031052	23.865593
224.046753	24.842461
228.042267	145.430481
228.089508	67.874123
229.026306	857.647522
229.035812	32.491394
229.062546	100.219215
229.071854	5537.807129
229.080551	46.343403
229.087997	42.641838
231.068466	50.91296
238.071808	20.187187
246.052292	3123.685791
246.074539	28.686539
247.050858	47.471725
247.064301	31.821882
254.052109	38.5378
254.056961	905.644653
254.071594	44.995293
255.065918	34.588203
256.076233	36.829292
256.083221	323.269287
272.053864	18.437328
272.068085	7281.306641
272.079163	75.269646
272.087067	43.245026
273.06189	68.837013
274.093781	1592.107788
274.110901	27.862923
275.090576	26.534002
282.052673	33.47443
300.062988	1044.588867
301.05957	58.715351
316.132446	114.742126
318.06369	30.273321
318.073883	2909.17334
318.086273	83.075836
332.243103	18.625206
370.141235	43.381069
388.151886	207.000595
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229100
PEPMASS=484.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229100
SCANS=17617
38.963734	478.520752
178.639374	13.118343
1143.71167	13.609447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229101
PEPMASS=446.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229101
SCANS=17618
26.201429	20.0
32.663128	122.0
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37.800083	121.0
39.023647	142.0
40.104389	20.0
44.71769	30.0
54.363548	12.0
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67.053444	96.0
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73.083878	11.0
78.280701	11.0
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82.064781	100.0
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85.644325	11.0
89.732773	11.0
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97.0765	113.0
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100.11277	126.0
101.162102	11.0
101.427666	11.0
103.967857	11.0
104.750824	11.0
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121.0271	11.0
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123.346504	11.0
124.563545	11.0
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132.106735	11.0
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150.203232	100.0
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167.792633	11.0
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182.022354	12.0
182.094406	87.0
193.133591	75.0
196.992035	79.0
196.999542	1264.667358
197.982407	320.0
208.102448	73.0
208.99852	2312.0
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222.159744	29.0
223.014801	289.925934
228.556198	20.0
250.156448	782.854919
250.17717	109.0
264.813477	26.0
265.061584	1268.710693
265.243042	13.0
265.788147	42.0
265.816315	47.0
266.233887	45.0
266.405609	16.0
267.054565	175.0
272.629852	20.0
294.064331	52.0
300.473938	20.0
317.064484	20.0
360.330139	20.0
370.973541	20.0
395.643738	20.0
428.397552	20.0
430.298096	20.0
445.29599	81.0
459.105957	20.0
461.019409	20.0
465.891693	20.0
492.095917	20.0
566.814026	20.0
570.63446	21.0
601.028259	20.0
687.997314	20.0
691.924744	20.0
733.072388	12.0
889.447998	20.0
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949.460876	20.0
955.893738	20.0
1132.817261	20.0
1169.800415	20.0
1201.643311	20.0
1235.569458	20.0
1259.935547	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229102
PEPMASS=468.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CC(NC(=O)c1csc(C(F)(F)F)n1)C(=O)NC(C#N)CC1CCNC1=O
INCHI=InChI=1S/C18H22F3N5O3S/c1-9(2)5-12(25-16(29)13-8-30-17(26-13)18(19,20)21)15(28)24-11(7-22)6-10-3-4-23-14(10)27/h8-12H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)
INCHIAUX=LYDUPOZDPUCFIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229102
SCANS=17619
127.0868	190.23233
149.068268	1333.419067
287.04422	283.161774
441.116882	2626.42627
468.130066	2113.788574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229103
PEPMASS=423.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229103
SCANS=17620
35.782413	27.189619
207.099289	501.131805
221.114807	123.952484
225.110565	774.766235
239.125351	8654.608398
239.144562	52.84462
240.499741	10.671867
248.914078	14.11165
379.245178	288.870911
417.185181	37.930817
423.235077	8843.407227
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229104
PEPMASS=401.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bonactin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1
INCHI=InChI=1S/C21H36O7/c1-5-15(22)11-17-7-9-19(28-17)14(4)21(25)26-12(2)10-16-6-8-18(27-16)13(3)20(23)24/h12-19,22H,5-11H2,1-4H3,(H,23,24)
INCHIAUX=JZCRGJSEBZCNAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229104
SCANS=17621
27.680529	10.607213
39.024658	86.648193
41.039009	176.773819
43.018288	935.826172
43.05447	185.793884
45.033329	84.86248
55.01833	390.046997
55.054348	2746.441406
55.062698	31.374846
57.033886	343.439148
57.070652	179.854782
59.049068	97.715111
67.054428	1344.947021
69.033173	2052.235596
69.069923	1958.38208
69.076988	65.486382
69.080055	48.899483
71.049278	1060.409546
75.044395	181.818359
77.038635	366.207153
79.05442	2128.743896
79.060814	67.383957
79.910797	12.188427
80.210098	57.138687
80.777473	61.505737
81.069992	5030.706543
81.079224	205.073944
83.049118	838.003479
83.057144	63.519073
83.085312	1203.596558
85.027893	136.944916
85.065178	328.027191
87.043312	186.839386
91.054161	730.381592
93.07	3651.658691
93.078804	113.431892
95.049515	93.531853
95.085228	297.968353
97.064445	1367.182251
97.10128	2552.759277
97.110435	129.038391
101.022957	54.256367
105.069771	269.19278
107.0858	3393.373291
107.100182	63.198029
109.065033	131.463272
111.080963	2126.644775
111.093857	18.694424
119.083076	73.204224
121.10096	666.44397
123.085724	39.094353
125.059647	2488.508301
125.095749	6561.032227
125.110245	30.822144
125.781746	12.540276
125.844353	21.984829
125.871727	15.990947
135.117462	606.933716
137.096298	254.827103
139.073273	97.773033
139.111221	649.765686
143.069763	1318.782837
145.101807	173.690582
149.094849	53.502319
153.128082	203.819153
163.111206	502.61969
167.106873	594.87616
181.122208	1921.817871
181.13176	39.09111
182.987183	39.119751
185.11853	60.656204
199.133148	559.920044
217.142609	34.384544
401.280701	24.051723
401.286407	84.225784
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229105
PEPMASS=374.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=579494-66-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3
INCHIAUX=QPUVKSKJCNGSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229105
SCANS=17622
21.810501	11.0
21.93096	11.0
22.731762	58.0
24.298191	11.0
24.394285	20.0
25.66078	11.0
33.266396	11.0
34.950363	11.0
37.133888	11.0
41.000526	145.0
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63.490704	20.0
64.223663	20.0
66.006813	104.0
72.081215	1425.0
73.541107	11.0
81.305351	11.0
94.035194	61.0
94.062935	1044.584473
94.071754	90.0
94.141838	30.0
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101.358078	11.0
123.064087	95.0
136.074295	190.0
137.081619	650.0
145.439041	12.0
150.482468	11.0
151.06102	11.0
154.774429	11.0
163.282425	11.0
173.059052	238.767242
175.155075	11.0
178.588989	11.0
181.514145	11.0
184.369217	11.0
190.020615	69.0
196.309265	69.0
201.046722	127.0
213.4655	11.0
216.073334	105.0
218.051758	65.0
230.086456	307.742462
230.091583	298.257538
231.062744	2624.202148
231.866196	29.0
231.906845	27.0
232.071915	109.0
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234.009186	43.0
236.459	11.0
242.112427	66.0
243.100739	94.0
244.072739	157.0
245.078049	591.0
246.087067	397.844208
246.341461	11.0
250.075333	70.0
258.104004	111.0
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260.102631	1641.338623
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261.110321	67.0
266.174927	11.0
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273.133179	89.0
281.771362	11.0
288.150269	104.0
288.158264	73.0
312.541748	26.0
316.119904	99.0
321.960571	11.0
329.164185	96.0
332.135956	224.0
332.14505	339.0
332.154388	74.0
345.142639	103.0
345.156158	452.0
351.206085	120.0
352.07785	11.0
355.149414	11.0
356.200958	87.0
357.18576	81.0
369.438385	11.0
374.194397	5228.052734
374.218567	141.0
375.914703	11.0
376.560547	45.0
380.226746	11.0
396.09375	11.0
397.958923	11.0
419.871338	11.0
467.167206	11.0
500.170013	11.0
519.790161	11.0
519.904785	11.0
532.383972	11.0
559.181885	11.0
564.289124	20.0
573.925781	11.0
587.672974	11.0
635.199646	11.0
636.974243	11.0
647.481873	11.0
659.139648	11.0
667.878113	11.0
685.248169	11.0
738.30365	11.0
804.756226	20.0
1076.466187	12.0
1106.686768	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229106
PEPMASS=352.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=579494-66-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3
INCHIAUX=QPUVKSKJCNGSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229106
SCANS=17623
39.022385	89.326508
39.028141	21.26704
41.039085	208.28215
43.018303	585.661438
43.054787	256.395325
44.013397	629.796021
44.027912	40.729874
44.049828	2708.310791
44.093914	30.258539
46.064705	157.245422
51.022839	65.550941
56.04892	152.59877
58.065224	8961.666016
58.070946	112.610664
58.07531	26.243906
59.061245	37.329899
67.053589	85.005692
71.072983	66.926132
72.044144	4649.029297
72.052986	64.006714
72.080978	3178.111572
72.090691	75.119003
74.096207	2269.980469
77.03846	939.737305
79.053986	652.581421
79.501129	23.02368
81.069489	58.113804
86.051407	12.644972
86.059601	2163.093262
86.096413	1662.198242
87.068481	274.007782
90.047226	48.758595
91.054039	360.895386
95.048225	297.928955
95.086899	124.781181
97.02813	38.778584
100.075516	3964.531494
100.085251	60.983635
102.127678	42.094185
103.054047	1684.23645
103.066605	26.436977
105.032562	284.717865
105.04821	11.467918
105.069862	234.408432
105.075157	54.330048
107.04882	2296.091553
107.085129	33.621582
108.044052	35.110439
109.063103	92.919403
111.044693	87.788803
113.999657	22.745893
114.091156	550.470825
115.098892	1139.056152
121.06472	519.191956
122.034264	101.611763
123.043785	7545.361816
123.057869	40.308666
123.079025	83.281807
123.123337	10.644838
125.024231	66.329887
131.049271	2105.8479
133.064072	494.445618
135.044006	4812.820312
135.051712	106.645218
135.080093	372.515228
137.059814	384.164246
139.038696	79.155884
145.062881	63.492832
149.059174	389.296753
151.074982	3024.916504
152.047119	35.817535
153.054138	128.979218
163.039581	489.277893
163.075378	4744.355469
166.062225	67.182419
167.034195	157.292694
177.092621	69.0653
179.033249	94.311684
179.069748	46.454002
181.049988	541.421875
181.087021	159.17923
191.070084	2010.109619
196.073074	278.157349
204.136475	51.006096
205.121719	66.712112
208.348907	20.657862
209.080383	869.287231
220.309875	15.052204
222.087173	84.357391
223.096024	459.024689
236.10463	38.82692
236.127838	165.565491
238.120087	1519.953613
239.119751	73.978806
251.083908	47.965378
251.129349	356.124146
264.120636	32.582817
264.160156	96.208618
282.136475	87.208672
310.169495	35.914314
352.210205	189.980011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229107
PEPMASS=390.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=579494-66-9 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)Cc1cc(OCC)c(OCC(=O)N(CC)CC)cc1
INCHI=InChI=1S/C19H29NO5/c1-5-11-24-19(22)13-15-9-10-16(17(12-15)23-8-4)25-14-18(21)20(6-2)7-3/h9-10,12H,5-8,11,13-14H2,1-4H3
INCHIAUX=QPUVKSKJCNGSGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229107
SCANS=17624
38.963711	129.952148
40.68512	10.557583
135.018143	10.557583
550.171265	10.557583
1135.842896	10.557583
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229108
PEPMASS=457.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Etravirine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
INCHI=InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
INCHIAUX=PYGWGZALEOIKDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229108
SCANS=17625
22.291361	11.0
24.615089	11.0
25.568573	11.0
31.275211	11.0
49.657314	11.0
64.450424	11.0
73.395714	11.0
83.667488	11.0
85.528084	11.0
100.380096	11.0
120.412773	11.0
123.079773	106.0
123.095451	51.0
145.211838	11.0
148.186996	11.0
149.382431	11.0
166.898666	11.0
173.744461	11.0
197.837219	11.0
209.191406	11.0
217.45845	11.0
224.801147	11.0
269.991119	11.0
287.537384	11.0
289.575714	11.0
297.204987	11.0
301.847626	20.0
378.745911	11.0
385.759338	11.0
396.256287	11.0
407.43927	11.0
418.071045	11.0
431.510925	11.0
457.314026	71.0
539.860779	11.0
612.883911	11.0
617.308899	11.0
632.826843	11.0
659.28479	11.0
668.657654	11.0
674.388184	11.0
679.930176	11.0
712.199097	20.0
728.537781	11.0
743.467957	11.0
757.044922	11.0
770.169434	11.0
788.214233	11.0
797.359314	11.0
817.94458	11.0
869.267639	20.0
895.69342	11.0
896.144714	11.0
899.796936	11.0
1004.218018	11.0
1021.633118	11.0
1032.525513	11.0
1033.474487	11.0
1066.466919	20.0
1068.196045	11.0
1114.432983	11.0
1216.629272	11.0
1259.28894	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229109
PEPMASS=625.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tipranavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cc(NS(=O)(=O)c3ncc(C(F)(F)F)cc3)ccc2)C(=O)O1
INCHI=InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
INCHIAUX=SUJUHGSWHZTSEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229109
SCANS=17626
22.146255	11.0
23.805231	11.0
26.894125	11.0
28.016581	11.0
32.441792	11.0
39.226025	11.0
45.320465	11.0
108.434807	11.0
111.117035	101.0
117.106087	11.0
120.0821	65.0
120.233597	11.0
122.691513	20.0
123.043182	13.0
123.081512	108.0
129.999512	11.0
131.320831	11.0
137.134232	40.0
139.359467	11.0
155.157639	11.0
158.445938	11.0
175.546066	11.0
175.920837	11.0
179.103592	113.0
180.331116	20.0
183.798126	11.0
208.446976	11.0
211.597122	11.0
212.273926	13.0
212.960968	11.0
215.369751	20.0
218.834045	20.0
228.689194	11.0
230.564621	11.0
239.59938	20.0
242.119751	123.0
242.141754	11.0
256.111969	82.0
268.465515	11.0
288.091614	11.0
293.512482	11.0
314.196045	11.0
315.207428	79.0
320.485565	11.0
325.645935	11.0
327.325958	11.0
335.140839	82.0
336.251617	11.0
336.977753	11.0
342.826843	11.0
347.366699	11.0
348.761475	11.0
360.318237	12.0
361.846283	11.0
375.217682	108.0
383.443085	11.0
392.326752	11.0
399.514465	11.0
406.729431	11.0
406.90683	11.0
407.063751	1016.604492
407.086212	163.0
408.162415	11.0
411.277954	11.0
428.761719	11.0
430.558777	11.0
443.137695	11.0
451.038147	51.0
451.05481	66.0
457.146088	11.0
482.830444	11.0
492.47226	11.0
502.068604	11.0
510.70639	11.0
513.763367	11.0
520.033691	11.0
530.09613	11.0
534.008728	11.0
534.495178	11.0
537.27655	83.0
554.660034	11.0
564.31897	38.0
564.860046	52.0
575.778503	20.0
581.187866	60.0
581.207031	187.0
581.225769	12.0
593.71936	11.0
605.271179	11.0
607.175903	21.0
613.226135	21.0
623.301575	123.0
625.169434	58.0
625.196716	512.0
626.31665	87.0
644.256775	20.0
897.348755	20.0
966.591919	21.0
974.675415	20.0
1060.101074	20.0
1105.312988	70.0
1225.916138	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229110
PEPMASS=402.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-48375 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229110
SCANS=17627
34.846447	12.869789
55.05476	52.826054
65.038902	330.573822
67.055672	128.228928
77.03849	2799.926025
77.590736	20.081041
79.053665	455.022644
90.034508	225.06752
91.054283	9855.517578
91.061089	55.394802
91.629189	11.902084
91.871277	27.706511
92.027328	126.001465
92.049614	186.156387
93.033577	37.679951
93.068581	139.961487
93.073456	101.692825
94.040817	925.480652
103.055374	378.327637
105.044968	33.793732
105.070183	1409.765381
105.076653	47.959511
107.04924	1203.009521
107.08609	54.258152
108.043976	407.083984
109.06485	2655.036865
109.071815	129.354385
109.081161	69.63755
109.146812	31.560884
115.054146	1104.548584
117.069847	4446.751465
117.083031	99.886742
118.062782	208.620804
119.03405	159.330032
119.057892	56.343159
119.084686	338.238129
120.056786	507.431152
120.065811	49.697193
121.06488	34859.597656
121.078606	222.147827
121.239853	31.762838
121.388245	32.467686
121.631973	20.032551
121.926338	22.628937
122.050346	76.603912
122.059692	4458.077637
122.270157	14.883348
122.568161	34.052841
122.829231	21.069841
124.802055	22.636496
128.062408	699.984253
130.065216	1178.000244
130.07756	536.50238
131.049561	105.346848
131.085938	1971.398438
132.045807	109.567749
132.056076	359.952271
132.091553	16.626186
133.051926	126.33503
133.065231	1024.638184
134.05986	301.176361
134.078079	138.868256
135.031525	483.444214
135.054108	52.182644
135.080246	268.900146
137.060028	2893.947266
138.491394	12.604053
143.085571	736.453552
144.056198	49.688229
145.063126	344.991089
145.102005	2374.984619
146.059692	108.209213
147.066879	749.487305
147.080536	2241.127197
147.1073	47.958344
148.054413	188.193359
148.945084	22.718962
149.023682	27.965126
149.047028	78.445511
150.054886	2745.406738
155.071793	132.426056
158.059326	116.182404
158.072906	202.684769
159.079407	401.397003
160.09024	205.533585
160.246124	13.341059
161.05777	60.383751
161.095703	965.084534
162.055237	275.797302
162.091522	4029.442139
162.100479	170.769577
170.060791	47.958344
172.075577	428.699402
173.091629	71.673477
175.074463	501.174072
175.111969	238.789276
176.069962	358.525269
179.087219	38.017693
188.071472	575.394226
190.08757	195.20166
198.093201	111.899406
199.110687	79.566025
203.096268	83.62236
216.101212	564.357056
226.120865	86.785126
233.120743	316.109528
239.139267	105.525826
240.101578	56.431683
242.117569	948.807312
251.132019	77.103828
254.152863	108.313225
261.133636	31.65056
266.114929	158.058685
266.154083	545.136902
267.122498	71.023514
269.106506	156.545044
276.138123	349.375702
281.138977	32.700466
294.148865	1715.830078
324.162506	26.853428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229111
PEPMASS=424.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCH-48375 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C2C(CCCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
INCHI=InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3
INCHIAUX=IMNTVVOUWFPRSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229111
SCANS=17628
48.15189	10.331861
126.223778	10.668139
251.3013	10.331861
1084.147583	10.668139
1271.333984	10.331861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229112
PEPMASS=305.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAXIFOLIN [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)cc2)C1O
INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H
INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229112
SCANS=17629
51.022957	85.492378
55.018097	78.102898
65.037811	155.050598
67.054306	111.171028
68.997696	81.760216
69.03257	61.313961
77.038116	374.588104
89.038681	157.028244
93.03437	139.474609
95.049515	165.984467
105.033653	180.11908
111.043678	68.338638
115.053986	69.564392
117.069527	51.427052
121.027756	351.782623
121.040794	41.430706
123.044205	1235.608887
128.06189	97.286629
135.041916	100.57579
139.039688	190.941208
139.055664	52.47065
149.023071	896.231506
153.018219	1333.04187
157.065125	132.17189
161.022919	69.57428
167.033463	190.075943
167.05304	80.203453
173.0616	49.40509
185.060928	103.243317
189.054199	60.579079
203.034073	47.69215
213.053986	119.580032
231.064911	1049.722534
241.049377	263.033081
259.060699	123.662842
287.057373	96.070457
305.137848	16.677828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229113
PEPMASS=388.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229113
SCANS=17630
44.049633	377.414917
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272.027924	927.322021
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273.035828	170.461594
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285.057678	146.60144
286.063843	86.519028
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287.050293	1256.226562
287.074219	1024.372681
288.058289	6582.554199
289.047516	94.711922
289.0896	118.532158
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315.053894	106.99176
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317.055695	98.19239
317.084595	6042.516113
319.080536	1339.139038
319.093567	118.861671
388.159393	1113.807617
388.211029	62.006676
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229114
PEPMASS=349.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PI-103 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1
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INCHIAUX=TUVCWJQQGGETHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229114
SCANS=17631
38.015968	46.474323
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321.132507	39.758083
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351.129883	309.213898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229115
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229115
SCANS=17632
41.026356	280.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229116
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00016229116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229116
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229117
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XXARVXJOLUVPJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229117
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152.07312	157.14447
152.08139	17.966282
153.00473	13.261717
153.04068	368.758514
153.053101	108.680717
153.069458	56.110294
162.1259	46.985027
180.135483	58.365856
198.148468	2823.286865
208.134445	16.429028
226.144531	121.562431
242.104446	109.118546
260.113129	559.454773
278.11615	127.126534
278.124725	503.754242
377.191925	959.85083
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229118
PEPMASS=438.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=219923-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1
INCHI=InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)
INCHIAUX=UGBMEXLBFDAOGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229118
SCANS=17635
47.048134	19.470901
60.044525	395.317169
125.023193	21.390354
128.061737	41.479847
140.046509	86.714882
145.595505	14.790025
155.0681	208.137238
164.061523	51.048569
165.074371	39.357452
178.07666	49.057369
179.085114	205.751801
181.065689	35.850315
191.081589	80.725647
192.055054	106.642845
205.064575	159.511673
207.08046	404.546783
221.056427	57.394436
221.094757	216.395599
223.074432	160.180237
223.109909	27.681978
225.090698	178.085434
235.076187	583.618286
235.083328	31.445782
236.074738	43.322559
238.063965	40.526524
239.10463	107.93882
248.085037	42.551952
249.090714	404.627594
250.099243	799.268921
251.068878	157.497131
251.075058	191.319794
253.089157	14.786027
253.125961	66.221916
265.084503	48.194698
266.093536	563.096191
267.100037	583.766296
271.097198	309.194855
281.117676	2188.481689
283.581543	16.464079
284.103241	92.372154
290.034271	58.314209
299.128235	171.732117
305.056488	234.539047
315.040588	135.204544
317.018921	110.573105
317.058014	135.993271
319.030823	56.232399
319.037415	39.378666
319.071625	753.647949
321.018646	95.692162
321.05249	118.443741
330.063721	130.514816
331.060455	50.23843
332.039673	95.462982
332.045593	143.250061
333.051849	545.612976
335.027344	63.653641
336.039062	171.319931
338.056183	96.375664
346.060974	102.518608
347.067841	1473.571289
348.076019	10679.553711
348.09317	41.978882
348.104126	40.968349
348.147308	55.028507
349.047119	669.436401
349.06842	88.678688
349.099487	14.635089
350.095306	77.709641
351.063995	4347.95459
353.06015	59.787331
361.084839	98.591949
364.070618	3233.77002
364.095398	30.204157
379.084412	26.551353
379.094635	3642.756348
379.146454	36.596066
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229119
PEPMASS=322.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tivirapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3
INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)
INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229119
SCANS=17636
28.104166	43.983818
37.007492	344.495453
39.023014	1702.882324
39.02766	181.236755
41.038868	3225.438721
58.065174	2348.95752
58.073311	116.014854
69.069885	11992.839844
91.693604	50.944359
111.000015	200.22966
135.014938	203.527695
138.010361	227.465088
144.080917	102.732208
153.023041	516.191528
162.025238	307.21405
165.021133	181.913986
169.983231	1241.926636
179.051834	183.756821
187.031738	159.44957
196.993484	17870.068359
197.015518	37.803368
197.892578	27.818888
198.015717	97.622253
204.046021	138.527817
237.024704	1907.436768
252.035355	329.875183
254.050995	12484.152344
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229120
PEPMASS=307.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ruxolitinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CCC(C1CCCC1)n1cc(-c2c3cc[nH]c3ncn2)cn1
INCHI=InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)
INCHIAUX=HFNKQEVNSGCOJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229120
SCANS=17637
53.038792	267.431519
54.033455	830.399597
55.053215	77.945343
64.017937	254.931595
66.033417	461.756744
68.056404	92.386063
69.044563	1392.513428
77.038589	969.207947
78.033562	307.700348
79.053818	2144.120361
80.049538	719.301025
81.069771	3631.254883
90.033302	123.495941
91.029221	147.089584
92.035973	137.156723
93.044426	4961.416504
93.059624	163.438019
94.039749	650.284729
94.064796	624.34906
95.08532	558.876038
103.053558	92.995003
104.04908	3672.824951
104.055702	202.702087
105.044739	4446.482422
105.053627	134.114792
105.069511	569.117615
107.074585	87.61084
114.03344	52.422695
116.048508	240.345627
117.044807	371.81192
117.0541	32.444736
118.039337	5782.058105
118.052094	735.809387
119.037201	192.013092
122.0961	1117.981689
129.043823	1719.645264
130.03952	357.492645
131.060104	8204.833984
132.055344	5343.393555
141.044724	667.134766
157.019211	96.673126
157.063629	5821.654785
158.07933	61.720798
159.066513	11018.68457
159.080765	147.739777
160.337479	18.989634
169.050491	107.288773
171.067413	152.444443
185.065948	161.910385
186.06485	190.606903
186.077484	63515.398438
186.093094	870.597961
186.916245	40.040298
186.948578	70.255013
187.057419	30.789982
187.427414	25.487803
187.49527	19.783875
198.077866	2004.715454
198.085907	271.7229
198.095001	48.193981
224.091919	89.314232
226.091125	39.688377
238.104706	181.022202
266.138763	471.434387
307.15097	141.231461
307.166138	32114.955078
307.188782	175.450317
308.38385	29.85663
309.172455	48.170101
309.181732	119.894295
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229121
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229121
SCANS=17638
30.352156	20.927755
37.007633	268.988068
39.02319	1241.19458
39.023312	365.846436
39.028183	83.093109
41.026356	21.541924
41.038857	3026.027344
42.034176	417.828247
43.019093	42.638252
43.02911	2601.397949
43.053951	165.300461
44.01334	392.471222
44.026825	69.173798
44.049507	489.868073
46.029228	106.289192
51.009056	46.033817
51.022774	124.754959
53.038548	144.955826
54.033909	393.458405
55.017738	1320.131714
55.05415	3426.745117
55.061497	89.290588
55.126595	18.574741
56.049389	158.283478
59.0476	282.502838
60.055397	2162.492188
61.039684	340.312958
61.051792	61.120396
65.038742	757.875671
65.045784	50.719307
67.054199	1126.143799
67.40448	34.475487
68.013069	788.596497
68.01754	49.714153
68.049484	857.645813
69.06974	14921.819336
69.078804	116.272804
70.065361	238.930832
71.048431	123.17337
71.085281	154.453171
73.063042	469.992584
75.02272	233.853928
77.038742	3684.519287
77.046555	107.377037
79.054146	5125.154785
79.060577	118.406868
80.048889	60.72916
81.057167	593.481873
84.08065	566.482361
85.039574	2758.139893
86.0345	58.424553
86.071327	828.396118
86.095589	238.428268
91.053703	93.566696
93.033646	632.551086
93.057846	71.093925
94.064827	1380.996094
95.048828	6051.046387
95.055626	79.054161
96.061127	42.513866
96.080437	12898.585938
96.089005	107.250031
96.092445	87.792587
97.064346	1160.389038
97.077988	161.394958
100.085541	96.356918
103.017632	675.290222
104.04689	54.850281
105.043839	57.313099
105.06958	51.849751
107.049637	280.588165
110.059517	102.734612
110.082535	39.420357
111.044579	63.955395
111.091042	721.966187
112.07621	275.451447
113.106621	148.557434
114.091217	10506.335938
115.098961	68.395325
121.028366	13393.204102
121.03904	224.708023
121.065529	16.516031
121.076309	135.98848
121.6157	14.513018
121.662384	10.341132
122.060432	222.933121
123.077515	48.425816
123.083672	151.289703
128.118011	101.316765
133.028885	40.699787
135.083374	102.255348
139.03891	3536.893066
139.086029	2140.376953
149.058212	55.448021
151.036774	63.425011
156.11322	1075.730225
167.070129	1717.658691
179.067413	49.954288
217.086487	75.767426
221.117889	113.334213
235.096329	110.865387
252.11972	71.97683
259.107361	796.139282
260.105103	26.837372
263.129333	70.859055
280.153259	203.376816
294.144104	4267.812012
294.161499	63.334522
322.176056	11204.392578
322.188934	78.901749
322.207275	22.084398
323.17749	16.222296
323.203156	48.116592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229122
PEPMASS=438.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1
INCHI=InChI=1S/C20H25N5O5/c1-19(7-3-2-4-8-19)18(28)29-9-13-15(26)16(27)20(10-21,30-13)14-6-5-12-17(22)23-11-24-25(12)14/h5-6,11,13,15-16,26-27H,2-4,7-9H2,1H3,(H2,22,23,24)
INCHIAUX=UPNGKWSENRIBEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229122
SCANS=17639
55.053959	174.804199
67.017014	39.467625
69.070419	48.765541
97.10112	618.547791
119.022614	28.495073
135.065765	53.788048
161.047241	123.931313
169.049652	23.620453
191.05835	20.612053
213.038208	168.170883
223.057571	16.759533
229.070114	244.404663
247.08313	72.488663
251.054443	114.057999
265.090942	35.602795
265.095032	24.099144
269.065582	111.805878
411.162598	191.112228
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229123
PEPMASS=501.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229123
SCANS=17640
39.022942	44.679733
41.038963	275.219666
57.033566	821.655884
59.048485	263.078857
62.989769	290.282013
65.00573	1545.32605
67.00106	61.783417
78.984947	51.020309
85.010307	91.426369
92.049469	39.293007
115.05201	62.884235
121.031746	12229.548828
121.042374	226.32428
121.050003	48.512798
122.928932	15.828753
123.028381	254.700073
137.016022	131.463623
142.065567	208.943726
154.065369	250.272797
155.072708	149.201736
163.019852	62.670776
164.025681	282.52478
165.03331	39.384239
168.080734	657.566284
169.088715	2604.788574
169.098679	61.044453
170.096832	3380.044922
170.106033	186.200928
171.091064	71.727539
177.028259	48.024105
177.033859	270.020752
178.040771	1205.326294
189.033936	21.712292
190.042282	357.194702
204.056915	1842.605103
205.065475	4709.592773
205.076584	137.709885
205.100342	26.320751
206.05426	126.053329
207.061569	650.180542
207.073395	28.650421
283.46521	44.210968
283.999603	29.215219
284.050354	57327.015625
284.07019	490.63269
284.539795	14.220132
285.14505	16.013405
285.320801	17.652164
285.327209	22.002701
285.414032	42.416588
285.555389	16.124529
285.59436	15.825418
285.711243	23.842453
285.761444	19.185078
286.405334	17.71269
286.540894	10.118228
286.71109	20.378004
287.051575	38.734657
501.098633	493.362183
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229124
PEPMASS=523.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229124
SCANS=17641
284.052551	75.373627
523.078491	56.57021
1036.794922	10.485958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229125
PEPMASS=314.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MARIZOMIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl
INCHI=InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)
INCHIAUX=NGWSFRIPKNWYAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229125
SCANS=17642
31.017235	11.0
42.434555	11.0
50.413525	33.0
53.038464	89.0
55.017094	103.0
55.055027	217.0
67.041443	110.0
67.054306	44.0
77.037857	312.0
79.645157	11.0
80.057785	152.0
81.069717	255.0
81.994598	11.0
85.028664	39.0
89.015038	96.0
91.05397	231.0
92.443764	114.0
93.06971	314.0
94.065094	153.0
107.033958	123.0
109.052773	180.0
111.080109	277.0
122.06031	117.0
122.098488	69.0
124.011475	56.0
124.074448	101.0
129.071243	77.0
140.069931	84.0
147.104355	98.0
152.942581	50.0
158.036392	182.0
160.051666	187.0
161.119568	90.0
188.104385	74.0
224.127197	60.0
239.496216	11.0
252.114975	114.0
308.480377	11.0
327.478058	20.0
442.151245	11.0
542.876892	12.0
778.79425	11.0
1159.536255	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229126
PEPMASS=472.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)
INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229126
SCANS=17643
48.739044	19.315231
53.038826	283.800171
55.054314	762.339905
56.049484	920.550598
57.07111	58.125187
65.038582	146.109467
67.054222	188.924103
68.049026	336.582855
77.042862	107.720818
78.984268	146.289749
79.05407	1775.641235
79.061172	83.347267
80.049843	123.119736
81.000679	267.616119
81.069763	14663.441406
81.075699	65.115082
81.079903	109.034973
81.083885	68.285156
82.064827	2547.799561
83.861465	55.122002
84.080841	17576.978516
84.093628	65.438324
85.076355	172.153351
98.061073	67.258705
98.095291	70.722275
105.04467	71.738411
108.011299	5441.912598
108.02272	29.450888
145.049713	78.517548
160.042801	216.231384
162.05809	7138.184082
162.073914	19.172476
162.926285	14.965942
164.054367	100.128853
193.051422	3368.770752
213.050156	33.343369
213.058289	994.833679
213.067322	69.134193
214.056137	27.15786
225.058426	145.704636
293.116394	12.579733
293.12381	52.525368
294.118011	63.000912
354.074799	47.17812
354.083984	40.78244
354.10321	21307.404297
354.125854	227.934479
354.14859	15.047686
356.287842	18.38299
360.165497	10.150208
374.109406	21115.642578
374.135284	154.897964
374.155212	10.310707
374.271393	18.55126
374.37912	11.182672
375.147247	46.856911
375.521881	17.52725
375.691711	18.484579
376.10498	613.359192
376.372772	16.929054
434.166138	756.960632
454.171478	4358.430176
455.123718	13.493831
472.183838	49.211254
850.596069	34.463028
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229127
PEPMASS=373.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)
INCHIAUX=SUMBYSQHWGEDRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229127
SCANS=17644
43.054768	81.0
55.018261	104.0
55.378826	27.0
57.069923	98.0
68.057335	68.0
106.014343	89.0
106.064476	67.0
113.034416	690.0
120.270981	11.0
136.96637	53.0
138.964279	98.0
139.006866	62.0
167.044205	108.0
168.561966	11.0
178.049362	92.0
178.987381	11.0
214.9841	98.0
215.262848	11.0
216.104752	68.0
232.863525	11.0
243.080063	113.0
258.375397	11.0
261.144653	88.0
340.30014	11.0
525.943481	11.0
591.736267	11.0
1203.762207	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229128
PEPMASS=404.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4164423 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1
INCHI=InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
INCHIAUX=GEGLFSVXCSGSOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229128
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229128
SCANS=17645
65.038872	69.621552
68.06221	46.413177
77.03904	402.97644
79.054016	1346.363892
79.064957	77.885643
80.05043	62.647339
95.048637	64.837769
103.040268	138.759476
104.051552	60.855812
105.046333	121.207237
105.057541	73.092964
106.064926	3888.82373
106.07341	120.719223
116.049103	45.141209
122.059326	237.349121
124.07515	963.208862
124.083015	31.222349
129.045258	620.753296
131.059875	975.437256
132.071915	31.592524
133.076599	646.589539
143.061966	77.794632
144.068954	778.493835
146.084351	1013.586792
156.055588	130.564468
161.069534	350.092041
170.071045	64.082947
170.08609	44.347794
170.096329	36.24382
171.078506	148.336609
184.096313	45.536732
197.108505	46.123421
198.114899	31.382242
199.098572	63.653316
211.088531	57.171268
225.103104	302.586212
238.133728	73.551186
250.09903	36.977009
251.107208	141.433975
252.113312	14011.62207
252.124298	209.639008
252.132446	14.270886
253.104401	39.12384
253.136322	34.285053
254.013062	21.101204
254.123352	44.567795
254.129898	26.955061
254.599899	18.127789
266.128662	7841.137207
266.147247	54.80949
267.055908	21.481096
267.102112	11.603016
267.136719	43423.207031
267.156006	296.284393
267.401031	18.40152
267.629242	17.967033
268.036194	56.932461
268.167328	94.220177
268.181274	15.313379
268.304749	21.092937
268.376801	11.029031
268.932831	26.214272
269.397736	14.767493
269.453369	17.971891
269.670746	14.301433
371.128662	98.17627
376.164337	14.14881
386.151154	438.398651
404.154694	75.671249
404.162201	637.482605
405.159088	200.422668
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229130
PEPMASS=507.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bemcentinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2
INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)
INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229130
SCANS=17647
58.038624	49.0
67.054306	127.0
68.049561	120.0
70.041031	84.0
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72.043892	97.0
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72.130569	96.0
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85.051643	393.0
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103.053314	119.0
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106.062859	121.0
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123.06813	220.0
128.061508	89.0
129.069458	79.0
130.064728	1078.379639
130.983963	26.0
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143.072525	493.0
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155.084824	1237.028809
158.095947	723.0
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158.119339	58.0
158.635223	16.0
159.092499	131.0
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160.116348	81.0
160.59169	44.0
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166.06572	378.0
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182.097061	200.0
183.092896	233.0
184.098938	465.0
185.087936	27.0
195.093491	116.0
196.086319	65.0
196.112701	93.0
197.100281	126.259834
197.10704	125.740166
200.116669	81.0
211.105347	93.0
212.1194	137.0
222.10495	94.0
223.096161	105.0
225.114532	226.0
231.184082	70.0
237.110489	104.0
253.123474	87.0
280.140533	113.0
302.138367	81.0
334.151123	63.0
344.957458	59.0
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366.174835	79.0
379.190857	77.0
382.170319	217.692307
394.203369	223.0
395.389252	91.0
401.619049	58.0
403.184875	63.0
408.193481	1338.711426
410.630035	53.0
419.195648	121.85955
421.203156	107.0
436.224731	20749.0
436.253113	100.138458
436.284546	48.0
436.384155	48.0
436.528503	17.0
436.938782	68.0
437.004456	84.0
437.030731	37.0
437.119385	43.0
437.258606	177.0
437.405121	60.0
437.454376	98.0
437.799377	26.0
437.874969	28.0
437.897949	26.0
437.976837	45.0
438.384521	45.0
438.397675	26.0
438.73645	43.0
438.76767	69.0
438.96347	24.0
439.055603	39.0
439.312347	33.0
439.397949	26.0
439.740387	44.0
439.773346	25.0
439.90509	57.0
443.847076	43.0
507.26358	207.0
507.298157	11193.762695
507.34848	48.0
507.677551	24.0
508.330109	298.0
508.541382	32.0
513.949829	20.0
518.993286	48.0
561.194275	58.0
764.657959	116.0
796.123596	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229131
PEPMASS=483.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amenamevir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1
INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229131
SCANS=17648
41.039371	157.498047
67.054031	1967.480713
69.069992	902.211609
69.076942	25.974955
105.069824	140.835861
133.031525	4819.158691
134.096283	2812.615723
135.026886	134.450119
161.026535	5497.916504
161.036911	27.856167
161.047852	65.292412
163.020737	96.847328
322.103027	67.712852
322.112854	72.63517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229132
PEPMASS=533.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PONATINIB [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C#Cc2cnc3cccnn23)cc(C(=O)Nc2cc(C(F)(F)F)c(CN3CCN(C)CC3)cc2)cc1
INCHI=InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
INCHIAUX=PHXJVRSECIGDHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229132
SCANS=17649
44.04998	48.090816
56.049858	110.33078
58.065117	374.052155
70.06501	232.426346
84.068298	33.626545
99.092606	518.176208
101.107231	5349.568848
101.114182	113.720055
101.119614	73.309349
127.05349	131.68251
140.048553	51.42519
145.06369	15.820679
146.068008	28.304623
151.054657	44.646599
152.048767	62.473717
153.057388	91.71756
154.065231	528.317505
155.062561	166.103928
165.056046	32.311493
178.065628	122.954407
179.063019	32.823742
192.066498	87.853661
204.069016	49.066734
205.07605	513.172302
206.069855	22.269861
230.074127	75.32415
231.078354	558.386841
232.087692	2550.969238
232.113953	30.423698
233.17868	14.21339
233.821671	13.120287
250.095062	31.48855
260.064575	39.795776
260.081757	19878.089844
260.09964	128.607697
262.093781	49.869446
433.126373	523.636658
434.125092	40.848782
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229133
PEPMASS=385.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8309 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1
INCHI=InChI=1S/C15H14F2N4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)
INCHIAUX=SRHSMXLXWORYJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229133
SCANS=17650
44.050117	342.531525
69.975182	73.308739
101.01918	974.471313
107.028099	521.721375
127.035378	42844.585938
127.050194	69.049065
140.999405	263.597931
153.036987	52.909252
198.986847	74.973076
199.982681	421.595856
200.017746	80.840645
201.024979	131.840652
224.990494	839.390686
227.005417	1898.901611
240.012436	452.534088
246.033325	69.779419
279.013245	145.666534
280.024872	95.399483
299.026001	61.041683
307.010223	432.499786
327.019043	1565.721191
347.043396	132.335663
365.054688	360.977875
367.049652	1283.472412
385.05954	3044.99292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229134
PEPMASS=371.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Branebrutinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(=O)NC1CCCN(c2c3c(C)c(C)[nH]c3c(C(N)=O)cc2F)C1
INCHI=InChI=1S/C20H23FN4O2/c1-4-6-16(26)24-13-7-5-8-25(10-13)19-15(21)9-14(20(22)27)18-17(19)11(2)12(3)23-18/h9,13,23H,5,7-8,10H2,1-3H3,(H2,22,27)(H,24,26)
INCHIAUX=VJPPLCNBDLZIFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229134
SCANS=17651
37.007179	34.224289
38.015442	34.486542
39.023335	32.525906
42.033413	53.030083
51.169109	22.794462
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354.173035	87.255135
355.16925	36.312225
371.179749	74.197845
371.188599	79.363564
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229137
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
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INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229137
SCANS=17654
55.017784	304.369141
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349.065704	93.254311
349.074493	522.575256
350.071503	46.223885
351.065216	85.310402
366.099152	850.154785
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229138
PEPMASS=506.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
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INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229138
SCANS=17655
37.006699	47.572479
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392.202515	468.351227
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418.180542	593.51001
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229139
PEPMASS=515.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OC1C(COC(=O)C(C)(C)C)OC(C#N)(n2ccc(N)nc2=O)C1OC(=O)C(C)C
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INCHIAUX=YJALTZHLOHZZAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229139
SCANS=17656
112.049637	115.608551
134.032394	1126.180908
445.193359	86.386505
488.202026	150.274689
515.209167	333.470032
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229140
PEPMASS=478.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVN-944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1
INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)
INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229140
SCANS=17657
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336.169586	34.372871
337.163818	73.085526
379.144714	209.909378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229141
PEPMASS=514.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-8165 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)OC(C(=O)N1N=CCC1C(=O)NCc1c(-n2cnnn2)ccc(Cl)c1)c1ccc(F)cc1
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INCHIAUX=YUHNXUAATAMVKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229141
SCANS=17658
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152.050949	2654.078613
155.060272	370.221527
157.073242	267.24585
160.056488	314.155548
161.03952	140.527954
162.034607	819.537781
164.047028	250.518402
165.021255	22087.109375
165.036972	209.589432
166.004288	196.907532
167.018539	3475.135254
167.037277	1368.165771
169.034332	260.929474
174.05867	80.690956
175.065979	4948.155273
176.050278	808.986572
178.066559	1855.754395
180.032562	931.428406
182.022018	78.311996
182.031219	110.665726
182.048126	2180.955566
184.043869	202.699936
185.069717	162.820541
186.057419	328.771088
187.067276	1064.338867
188.051376	2013.427979
193.075012	74.361404
194.048492	86.726837
202.051544	71.29998
202.077606	230.880981
202.085022	136.518036
203.036163	89.264381
203.061447	10756.5625
204.049896	125.440811
204.092651	79.39045
205.038437	145.62558
205.077606	3395.76709
208.028122	226.454651
211.080612	206.072449
214.029953	112.742851
218.047745	1201.076172
219.043549	176.883682
220.027435	942.446899
220.045486	346.429504
220.088425	1016.991821
230.072571	168.659943
231.056244	2014.601685
232.033813	157.820114
233.060928	250.164307
234.043915	251.234604
235.072479	80.208
237.085083	85.165428
245.084747	97.042793
246.04631	1429.901367
246.064377	71.183182
247.077957	123.118126
248.044342	351.898743
248.083008	2933.11792
259.04248	148.742599
261.055603	639.568848
263.050568	159.751541
271.043732	346.265808
273.059082	3362.86792
274.044556	177.796066
287.039612	183.335754
288.071014	1208.628174
289.045685	97.182968
289.05719	100.723236
290.063782	376.698914
299.037292	189.677612
299.06131	127.528168
314.050201	172.901169
343.088715	125.652626
350.049225	78.88192
367.075409	165.470627
383.073639	235.985825
385.097015	88.593445
385.109741	183.327271
386.097565	142.374863
395.072662	88.644279
396.073456	78.383621
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229142
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229142
SCANS=17659
84.043579	102.809166
181.082718	84.1717
185.068069	78.427338
223.095337	28.939852
226.095337	213.125137
254.09407	659.347961
272.102905	116.720253
296.101868	262.993286
337.127502	412.401093
459.995087	537.859558
489.023132	188.164291
490.029144	423.977173
491.0383	2658.279541
516.042419	67.597542
531.064758	202.417587
533.051453	260.204315
543.034607	134.889587
546.031555	144.349792
546.044128	159.586304
559.028564	374.286377
616.083984	9007.015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229143
PEPMASS=638.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229143
SCANS=17660
43.018703	163.662994
123.07917	82.240501
638.045715	81.801643
638.067078	694.396606
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229144
PEPMASS=403.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914496-19-8 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C#N)cc(C)c1Oc1c2cc[nH]c2nc(Nc2ccc(C#N)cc2)n1
INCHI=InChI=1S/C22H16N6O/c1-13-9-16(12-24)10-14(2)19(13)29-21-18-7-8-25-20(18)27-22(28-21)26-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H2,25,26,27,28)
INCHIAUX=PFGKQRWHIVJCSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229144
SCANS=17661
22.497751	11.0
31.322382	11.0
43.055798	94.0
109.100952	95.0
122.070717	87.0
146.550537	11.0
228.436493	11.0
233.631088	11.0
251.096039	127.0
280.637573	11.0
315.228394	100.0
321.82959	11.0
360.847687	11.0
393.614227	11.0
395.823456	11.0
402.289734	104.0
403.273193	88.0
404.245209	70.0
444.174713	11.0
451.780457	11.0
473.329834	12.0
517.605957	11.0
528.583374	11.0
550.824768	11.0
552.743225	21.0
570.264404	11.0
584.742493	148.0
650.40033	11.0
699.087769	11.0
817.644775	11.0
949.679443	11.0
1012.502625	11.0
1037.685181	11.0
1273.333862	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229145
PEPMASS=654.197
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C35H29N5O7/c36-21-35(28-17-16-26-33(37)38-22-39-40(26)28)32(46-30(42)19-24-12-6-2-7-13-24)31(45-29(41)18-23-10-4-1-5-11-23)27(47-35)20-44-34(43)25-14-8-3-9-15-25/h1-17,22,27,31-32H,18-20H2,(H2,37,38,39)
INCHIAUX=ARXQPOAOEMTHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229145
SCANS=17662
91.053703	174.283951
123.042107	150.85788
124.084015	20.039789
161.046402	150.494202
229.071335	1371.64856
251.052032	105.863754
347.114655	941.516968
369.096558	407.715698
377.267944	79.863602
653.387146	100.295403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229146
PEPMASS=632.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C35H29N5O7/c36-21-35(28-17-16-26-33(37)38-22-39-40(26)28)32(46-30(42)19-24-12-6-2-7-13-24)31(45-29(41)18-23-10-4-1-5-11-23)27(47-35)20-44-34(43)25-14-8-3-9-15-25/h1-17,22,27,31-32H,18-20H2,(H2,37,38,39)
INCHIAUX=ARXQPOAOEMTHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229146
SCANS=17663
43.017693	105.956795
51.023643	301.794952
60.326916	76.180992
65.038193	1221.859009
67.017403	809.619141
69.032837	115.714989
77.038673	14412.821289
77.045013	170.064484
79.054352	288.792358
83.013351	127.852432
85.027809	177.629105
91.035873	175.502457
91.041504	150.293091
91.054291	170398.21875
91.06562	6437.69043
91.10347	23.017899
91.273529	17.879869
91.330994	505.801514
91.33699	482.38269
91.51049	26.46335
91.646034	12.247476
91.769981	44.10659
91.896103	13.249761
92.038605	79.885925
92.167007	13.049304
93.068474	19.75156
95.048775	864.135925
104.850311	81.504646
105.012802	54.69313
105.021919	159.678406
105.033623	159436.8125
105.046082	5782.681641
105.330956	284.975983
105.536209	15.7291
105.56881	59.92461
105.788689	26.573376
105.828621	44.836075
105.861725	19.573956
106.671913	25.134005
119.024254	606.610352
121.104317	103.150543
122.02359	814.44397
123.045456	354.447357
135.067184	2631.180664
136.061676	76.258102
146.069443	155.031708
147.066757	4383.667969
157.065277	237.252289
161.04567	19977.044922
172.061493	3977.545654
172.073441	126.776299
173.049362	23.675037
173.081528	1367.81543
175.060974	3979.747559
177.055099	4339.984375
178.074463	93.423317
179.056015	855.548889
181.099197	240.3134
183.067902	209.837891
186.078171	969.540222
187.061768	388.114899
188.056732	564.013977
191.070541	681.869202
195.064972	124.027176
197.068436	78.515877
200.056824	2773.57373
200.079697	93.11911
201.04274	241.445312
201.077988	1412.979248
201.094925	29.434032
202.072266	35632.25
210.075485	266.026154
211.060211	220.772598
213.074646	742.255005
214.07193	2275.995361
217.072739	2666.507568
217.084457	183.266037
218.138977	16.616592
223.096115	70.264977
226.072311	226.746582
228.087799	2542.441406
229.072418	37020.496094
229.082092	106.996552
235.098175	123.846313
238.059464	97.070969
238.072784	4429.155273
239.054459	217.46579
247.084351	359.586884
251.093033	83.602669
256.083099	11399.416992
274.093658	1371.500488
278.10376	708.99115
292.118652	1581.352905
320.11377	3386.035889
321.09613	537.347778
331.941162	56.58744
332.115326	162.123077
333.09903	507.693024
335.114624	1329.728149
347.114044	8070.860352
347.1427	71.46315
351.111511	285.007812
352.11264	174.58139
360.109741	1680.062988
369.117035	1279.769775
374.12677	1132.199097
378.119232	12416.357422
378.98291	26.79192
380.17691	23.366064
392.134644	544.486816
396.129547	1528.361938
469.150482	236.376602
487.161957	1649.324951
496.16394	1347.749268
497.152496	108.697868
510.17691	1405.161011
514.172607	2889.855225
632.214417	869.007019
1006.041016	75.397247
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229147
PEPMASS=339.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABX-464 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229147
SCANS=17664
68.993881	70.000336
74.014168	75.321571
75.022881	131.43129
80.049133	966.197388
89.038429	1938.465088
95.028732	133.245056
95.033325	81.248367
99.022377	712.966553
100.017601	357.027252
108.04409	4448.91748
114.035072	143.201584
116.049431	3636.992432
117.057373	822.470093
125.013458	91.478844
126.033577	3247.468994
127.002083	10.515743
127.018227	69.672852
127.041527	6906.702637
127.053665	130.556717
135.00032	552.342773
142.051422	878.18103
144.045868	192.597427
145.047318	83.158646
149.021774	127.547379
150.010956	270.651001
154.040253	2855.823975
161.983948	48.034698
161.998734	50.634457
162.010056	30015.744141
162.026016	505.16864
163.004013	288.858826
163.027756	87.551613
163.12207	33.048771
164.007019	2481.873291
164.021194	269.598602
176.028625	228.264618
176.038971	93.270676
177.021835	82.923637
177.038986	1303.206055
178.027969	120.186539
180.020554	1821.547852
189.033905	141.435867
190.04332	122.839096
191.071121	144.119598
216.067535	141.247894
217.075317	385.88269
218.083847	1794.561523
235.089111	28.070543
236.076508	72.208984
236.087006	40.179966
241.052383	253.769455
242.058609	543.677124
253.053452	2470.553711
269.046448	124.824921
270.055237	1408.327148
271.045532	82.088943
273.060059	31.686853
299.036865	50.430492
302.067383	76.430305
303.073425	944.839905
338.929199	44.886017
339.027039	142.857224
339.050537	133460.625
339.073029	5806.054199
339.222656	92.274025
339.597168	286.230957
339.928833	77.774048
340.171661	24.583879
340.196381	21.271658
340.259583	44.744579
340.273071	22.10413
340.293335	15.505455
340.403351	18.395643
340.448456	19.075029
340.562805	50.165272
340.667236	30.604256
340.843414	21.343643
341.067047	275.515594
341.085754	26.648085
341.291199	15.371115
341.350128	50.071701
341.49408	21.534657
342.051819	13.964396
342.666077	24.042433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229148
PEPMASS=385.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229148
SCANS=17665
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121.05999	11.701592
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311.145111	19.663061
384.208191	13.927431
385.221191	16.254526
387.198456	22.068245
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229149
PEPMASS=367.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229149
SCANS=17666
38.963554	49.055847
43.017963	31.119179
80.947968	39.5718
97.064659	10.515259
121.062164	15.11131
123.041016	56.118217
177.088959	13.811279
179.070175	11.252204
179.104446	12.4482
181.083221	34.820202
193.08461	37.638092
195.098343	15.631678
223.093674	21.812223
237.10965	48.16914
251.125107	13.093603
253.10675	17.684776
293.135895	12.11789
307.152557	16.858114
309.130615	16.593847
365.193298	36.631424
367.13739	13.330778
367.168335	34.442928
367.175659	22.519688
367.210602	29.826107
369.184265	11.885861
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229150
PEPMASS=388.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229150
SCANS=17667
44.050243	415.796936
63.023098	88.334236
72.081024	1729.856567
74.096313	111.028084
86.097008	398.862457
89.03933	322.650696
89.048424	81.819862
98.998978	139.394226
100.112022	5933.266113
100.120163	43.408638
100.124542	93.583069
100.815987	16.799679
103.053947	228.474106
109.044487	4305.762695
109.05162	143.408554
110.998718	150.503616
115.086502	228.783081
117.142395	41.823399
122.039421	359.702332
123.023682	468.626923
125.015465	1627.653687
130.064957	1212.469604
131.084976	52.699886
134.04007	3380.680176
134.050079	66.575058
138.009628	338.545502
139.002075	40.790142
143.118225	245.021164
144.044769	127.513977
150.009369	523.364929
162.008682	63.824917
162.034805	361.197388
163.005142	118.385376
164.025223	312.683838
166.021881	86.970886
166.040756	742.794373
176.026764	157.881088
179.036896	46.544991
184.06781	332.937225
191.037491	134.28334
193.032822	77.114586
194.034027	52.87788
194.040588	64.469269
209.063873	178.431
209.074554	92.934044
211.078949	66.454697
214.042877	71.399307
217.022476	103.840179
224.084137	236.658997
225.094269	658.572815
236.073181	162.429764
237.096054	67.505203
244.035355	388.111816
246.026932	54.633469
252.109512	122.142181
253.087677	241.89534
258.047638	285.783386
260.062469	1038.795898
262.061005	237.553543
271.042267	402.870544
272.027161	677.800049
272.062042	254.36731
273.039551	227.845352
280.099976	122.637657
282.121338	66.806496
285.059326	180.145584
287.050476	1140.775024
287.074524	520.162781
288.058502	5416.534668
290.069977	240.626083
295.064667	169.873169
315.021576	100.568634
315.047699	60.009712
315.069611	41611.675781
315.091248	313.128235
316.882965	21.768291
316.954071	11.66145
317.084717	2835.872803
317.557983	33.585659
318.096466	37.684364
329.121765	52.073181
388.159637	440.175232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229151
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229151
SCANS=17668
21.696796	14.826235
22.664785	20.328032
25.474499	16.237623
28.29435	25.889641
33.551479	30.502321
37.007244	136.346817
38.016933	57.605942
39.023403	862.213623
39.025776	59.551323
41.038929	1516.479492
41.043549	64.662811
42.0341	83.545593
42.966427	26.951248
43.019405	58.92094
43.029453	1259.175781
43.034588	18.857439
43.054516	71.801903
43.805141	16.915417
44.013771	161.181213
49.149487	21.935438
53.002861	14.139125
54.033974	177.403137
55.017956	676.2229
55.030792	68.290924
55.054226	1270.970581
55.061966	13.951208
56.050682	51.720295
59.047989	103.186523
60.055752	919.816223
61.040234	78.209625
63.02599	16.030254
65.039345	229.941498
67.053986	431.617065
68.01355	225.041275
68.050125	173.697754
69.06987	7360.537598
69.076721	118.191597
69.080956	23.966883
69.613808	11.398745
70.065201	117.835754
73.063576	375.291748
75.022942	148.540253
77.038689	1910.419434
77.049469	58.575226
77.776321	41.615891
79.054184	2276.733643
81.056992	203.58252
84.081223	370.145203
85.039108	1124.399048
86.07106	324.605072
86.082138	47.579662
86.096413	170.490311
93.033981	210.500534
94.064972	471.369171
95.049057	3055.512695
95.056946	101.850548
95.060585	28.708509
96.080635	5911.684082
96.091049	31.001352
97.040337	23.482691
97.064659	550.69165
97.076302	36.990036
100.087486	80.101799
103.017776	240.889771
104.049377	24.455498
105.046432	45.828922
105.075981	17.909359
107.047333	51.295135
111.040192	33.168739
111.091988	270.535065
111.103516	28.951181
112.075417	166.062439
114.091438	4144.416992
114.099541	94.028587
114.103874	21.952448
121.028458	5632.516113
121.039261	230.679779
121.075722	54.695526
121.102974	12.393771
122.059608	148.963409
123.079704	166.654861
132.995621	21.298922
139.038879	1303.180908
139.049438	47.428711
139.086639	682.32666
151.040588	64.639824
156.11235	402.165527
167.071106	877.291138
179.070679	70.524551
191.106201	33.357372
193.085693	36.772598
217.085846	50.993774
259.106842	347.349426
263.128143	41.301331
280.149933	32.873932
294.144775	1776.619873
294.163757	52.755482
295.155182	35.595554
322.17627	4368.077148
322.193359	30.229263
322.203308	43.083443
323.695068	11.172919
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229152
PEPMASS=501.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229152
SCANS=17669
41.039177	114.634361
57.033646	515.96344
62.98975	341.63031
65.006111	683.480408
85.010406	165.642349
121.031593	5584.564453
121.044678	95.027496
123.028015	118.125328
142.065201	65.06382
154.063156	135.456543
164.025513	123.266655
168.080078	450.82312
169.088608	1151.537598
170.096436	1688.459229
177.033295	124.528717
178.041611	553.838806
179.035614	65.112747
180.037201	145.409012
204.057312	1330.724121
205.06488	2412.708008
206.053986	96.358299
207.061996	531.687988
284.050812	25885.992188
284.067688	37.209457
284.078583	56.021996
286.047668	5199.472656
287.174286	16.487209
502.095795	69.132477
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229153
PEPMASS=349.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PI-103 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1
INCHI=InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
INCHIAUX=TUVCWJQQGGETHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229153
SCANS=17670
44.050167	63.411179
45.03336	195.625626
54.032913	61.740719
55.039444	53.567451
65.038834	1211.78186
65.512032	23.251633
67.041206	57.988277
72.045525	137.681519
76.017036	49.378269
78.034897	392.285889
80.049309	78.07428
91.042389	53.069706
91.05452	264.750427
93.033104	753.966553
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103.028839	175.656311
104.050331	152.389862
105.044724	587.853027
108.044685	146.767365
117.044678	150.990707
117.055328	17.272846
119.037415	42.439236
119.049606	98.430412
120.044884	399.503021
121.039688	328.951141
128.022003	28.86059
129.044693	133.474106
130.040863	152.674744
131.060242	1076.965698
132.044327	176.798294
133.039566	428.632294
141.041672	54.871361
142.028809	56.877808
144.051132	62.303612
146.049332	59.008766
147.055603	235.739212
155.05928	61.534866
156.057129	118.726479
157.033249	34.044323
159.055923	394.860229
160.041885	78.121284
160.050201	835.665955
170.035706	167.615814
173.069885	32.308903
184.051544	98.022873
186.066315	297.831909
202.061386	42.146793
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250.099747	88.824867
262.060822	885.429626
262.074249	56.258896
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277.08313	175.731705
277.109802	64.959816
278.092865	696.00824
279.099854	96.676559
293.101196	39.58144
305.010559	11.057876
305.093414	161.746231
305.104004	4492.995605
305.124176	56.209312
331.119019	88.198654
347.109497	31.042627
349.071808	28.460609
349.099213	55.864056
349.129211	21511.166016
349.150055	82.898575
350.113739	46.766933
350.174744	37.389214
350.989777	10.372741
351.009247	10.77021
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229154
PEPMASS=385.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8309 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1
INCHI=InChI=1S/C15H14F2N4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)
INCHIAUX=SRHSMXLXWORYJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229154
SCANS=17671
44.050056	130.117584
58.994396	36.598595
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212.989212	42.092438
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224.981644	34.38604
224.990295	552.742126
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230.029022	19.132839
239.010834	130.751419
240.013611	183.421295
258.024567	104.852242
261.989075	40.51833
271.028351	27.71545
279.018158	61.991405
280.02182	79.873932
307.011261	73.064178
307.018127	11.898435
308.008667	44.380016
319.049957	52.623051
327.004303	31.673674
327.017853	774.177307
327.032806	14.517735
327.041595	16.569336
328.014313	13.726265
328.031403	51.258739
337.059784	60.131664
339.050507	40.357609
347.043213	66.158752
357.059448	46.603848
365.054382	139.706451
367.049103	596.351379
369.041016	15.882506
383.081207	29.074463
384.081268	21.195728
385.052887	35.705406
385.060822	1202.338135
385.217804	36.721409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229155
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229155
SCANS=17672
39.023529	214.068771
41.039055	95.462479
42.034149	4440.448242
42.040588	192.118683
44.049885	15701.550781
44.05611	267.634491
44.059315	76.159279
45.057663	3873.172607
46.065804	381.387268
56.04974	3610.997559
57.057438	5279.205078
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178.074509	68.543777
178.080795	110.256241
179.084961	99.400055
189.072845	77.737503
190.078217	472.146423
191.082489	477.459167
192.094131	368.431274
202.075607	171.631332
203.0849	973.280823
205.100708	3574.179199
207.080582	241.300064
208.088943	242.543777
209.097565	120.043823
215.084167	89.462479
216.092972	144.225021
220.088608	159.074951
221.096054	179.487427
228.097427	64.750023
229.101288	280.212585
230.103836	92.556297
233.095459	68.275017
234.102219	175.256332
239.082367	179.737503
241.101898	289.206238
243.113922	281.193634
247.110672	275.737579
248.11676	95.975044
254.109726	494.737305
255.115601	357.918701
257.096802	84.950005
266.108521	102.193718
269.1008	71.599945
269.132019	355.806183
270.094574	67.343704
270.103851	585.262329
270.139404	128.118774
271.108185	204.581436
279.115631	267.087555
280.122681	53.500046
281.098755	124.143723
281.129822	118.35006
282.136536	81.956268
283.089905	355.187439
283.111908	442.374908
285.123352	488.835419
286.132263	108.824974
297.128143	402.672516
298.135193	540.276428
305.109222	102.92514
317.108734	115.849922
319.088959	78.962524
325.15509	54.212502
333.103668	180.081207
334.110107	119.19323
361.136414	346.708374
362.141815	134.387436
406.192657	3854.57251
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229156
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229156
SCANS=17673
21.870707	20.0
56.048653	91.0
69.061783	11.0
72.261871	11.0
114.897125	11.0
123.043419	130.0
139.074295	11.0
156.966843	11.0
170.165176	11.0
173.066238	66.0
191.434967	11.0
246.755951	11.0
254.093658	218.0
261.019165	11.0
261.953796	82.0
296.104279	98.0
298.099457	13.0
337.130951	70.0
343.118073	88.0
362.928986	11.0
394.015045	11.0
401.214966	40.0
402.439697	11.0
412.176971	11.0
457.203461	79.0
460.001465	94.182121
463.048645	98.0
472.607941	11.0
486.253357	11.0
489.021027	98.0
490.306946	11.0
491.037781	638.445374
492.549194	32.0
503.033569	117.0
510.259521	11.0
515.04248	83.0
531.036987	58.0
532.079895	47.0
533.03772	134.22789
537.26593	106.0
543.014954	102.0
543.040588	68.0
546.034912	47.0
546.053284	104.0
557.957336	11.0
558.035217	112.0
559.548706	69.125
560.230103	12.0
562.827881	83.0
598.079102	79.0
615.266357	61.0
616.084534	2424.627441
616.12207	117.0
617.145569	94.0
617.567017	11.0
624.314209	57.0
760.393677	20.0
881.041748	11.0
971.236755	11.0
1001.641968	11.0
1049.562866	11.0
1103.147583	11.0
1185.074097	11.0
1189.208374	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229157
PEPMASS=586.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL209569 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
INCHI=InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)
INCHIAUX=VZBVEWNPFLFUCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229157
SCANS=17674
39.023685	64.968185
42.033791	77.629654
56.049232	67.655731
61.028645	131.791397
67.053619	349.907349
69.044815	40.742088
84.081596	416.325531
98.998077	45.364342
104.050102	42.592381
119.060379	73.19886
123.056496	53.430443
130.016907	58.177074
131.018219	75.251122
133.076401	103.885002
141.022385	119.874817
147.054642	59.37022
149.070999	369.864868
154.005905	131.60173
155.038422	423.148956
156.003174	83.494492
157.015976	1080.113647
157.021729	61.252586
157.03421	48.246136
159.012604	312.335876
159.071457	56.586498
161.072388	75.483665
162.077927	153.126709
163.085754	156.621704
167.037415	52.941723
168.045547	190.27832
169.0522	1812.919067
170.025467	147.299118
170.047974	117.234077
171.031082	501.297058
171.048767	300.930664
172.014923	342.044617
172.01944	129.106705
173.029984	202.101196
175.085617	70.305725
179.081223	98.420921
181.015259	57.155956
181.098297	59.786098
182.024292	113.87899
183.031815	2293.772949
183.070999	167.902817
184.03981	6656.632324
184.053406	133.623199
185.02037	48.360504
185.028961	838.012512
185.067383	55.599014
186.036789	1816.304321
188.094437	198.483582
189.042847	182.472702
189.102325	297.626007
190.027237	45.622063
191.038513	120.979126
193.096985	62.240082
195.032028	40.878529
195.068497	48.156296
196.038788	66.443802
196.070526	50.462521
197.047089	2845.253662
197.057755	88.442894
199.028656	240.74054
199.045792	611.174561
199.060547	126.15432
201.021164	70.608742
201.043411	114.140114
207.11087	83.216972
210.048111	41.029324
211.063065	1007.654419
213.043976	409.310303
213.059189	244.414429
215.041412	134.850357
215.058304	19858.333984
215.071747	176.81192
217.055664	6677.415039
219.112732	228.359451
223.061081	152.671463
224.070816	378.876831
227.056152	50.643543
229.054688	41.847118
229.0737	10302.655273
229.085938	204.486328
229.092621	51.487316
231.070816	3338.961426
237.077469	312.239166
237.083145	173.746994
255.089859	3953.506348
256.0784	66.719009
257.086853	1585.838013
270.093323	63.301067
289.083282	43.531593
316.04483	79.778191
317.050171	68.593079
332.060272	54.005768
358.077606	13083.954102
358.1008	87.496376
372.093445	3836.356201
372.112274	47.931866
385.089539	56.511921
396.092133	74.68557
398.108551	3376.554199
504.078278	42.855473
526.11084	154.136841
526.118042	131.736206
526.124573	317.739532
526.133728	81.217697
528.120605	236.166519
529.088318	161.864975
548.126587	737.907593
548.134766	298.861816
550.168091	363.024597
551.117554	113.972099
568.133606	5451.383789
568.158508	75.296448
568.172485	76.068939
570.174866	53.287762
584.128784	109.955643
585.96405	69.948112
586.102661	184.329147
586.119202	311.74527
586.14386	44741.777344
586.172058	362.338013
587.882812	43.626049
588.116577	188.495255
588.123352	179.168503
590.139038	62.009281
590.338074	46.396145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229158
PEPMASS=632.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C35H29N5O7/c36-21-35(28-17-16-26-33(37)38-22-39-40(26)28)32(46-30(42)19-24-12-6-2-7-13-24)31(45-29(41)18-23-10-4-1-5-11-23)27(47-35)20-44-34(43)25-14-8-3-9-15-25/h1-17,22,27,31-32H,18-20H2,(H2,37,38,39)
INCHIAUX=ARXQPOAOEMTHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229158
SCANS=17675
51.022919	237.214661
65.039139	451.727051
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77.038422	6337.102539
77.044289	243.012085
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85.027786	112.478485
90.981606	60.557945
91.014801	114.15889
91.024284	83.972023
91.054436	67747.585938
91.065796	1607.968872
91.331268	214.14856
91.337082	168.726151
91.720955	31.98447
91.751953	27.674511
95.0495	335.389313
105.03392	60545.128906
105.045593	1379.769287
105.12513	38.815693
105.330696	105.664093
105.337051	93.174629
105.609482	34.339344
107.083435	59.900311
117.070259	56.925087
119.024292	251.683319
119.049843	262.1586
122.023499	246.07074
123.044189	197.569351
130.036499	52.602936
132.046051	143.206451
134.05751	242.971298
135.066818	1266.128662
147.066544	2490.140869
156.053101	106.421432
157.066696	160.622726
159.067001	259.14743
161.046082	7849.461426
161.081955	95.094444
162.041962	300.914337
170.057678	99.897896
172.061615	2100.059082
173.082596	334.430389
174.077911	628.704285
174.087906	208.646469
175.049469	53.513603
175.061279	1871.500122
177.053833	1098.342773
179.055664	183.027115
181.098999	99.35746
184.073837	244.485977
186.076019	607.458252
186.09111	45.688515
187.061279	124.36908
188.057785	408.037292
189.07579	107.544563
191.055054	150.811508
191.069305	191.325439
197.069977	152.226486
200.056641	1524.413452
200.077164	72.09034
201.043549	51.446785
201.078079	793.748291
202.072159	15435.777344
202.089249	39.157055
202.999496	32.966301
203.440704	24.019829
210.075745	225.448547
211.063583	159.697845
212.069885	194.697708
213.063492	244.951141
213.075607	197.819916
214.072357	871.496765
217.071625	1576.578247
225.113647	100.920998
226.071396	170.27449
228.089294	1107.593018
229.05162	78.538605
229.072235	14305.369141
231.308289	27.949186
232.082275	143.518356
238.073792	1526.070068
239.087997	53.410122
244.083252	135.693161
256.083405	4780.943848
257.065094	170.041077
274.092255	317.300873
275.09259	103.064301
278.095581	99.029625
278.104126	165.680374
290.100372	54.983242
292.118896	685.954773
320.113495	862.694214
333.089905	121.53154
333.1008	184.543732
335.108795	87.812286
346.133789	149.421967
347.098145	40.366268
347.114502	2122.318848
348.111115	126.07917
351.113129	117.720421
360.10907	541.694214
369.118347	241.215958
374.12558	185.72142
378.120178	5012.048828
378.141754	107.054169
379.110168	185.621796
383.137665	108.575294
392.13797	277.552948
393.137573	140.394333
396.121368	102.238564
396.134674	414.735535
468.167755	176.733612
469.154663	102.677002
487.167206	119.492981
488.163544	160.263702
496.163696	453.462799
510.179504	536.322571
514.170227	759.48114
605.202637	74.72229
632.213562	182.446442
633.218506	158.490417
633.394653	38.19173
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229159
PEPMASS=300.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-273; AT-273 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)
INCHIAUX=MEXSXDCMCCIVFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229159
SCANS=17676
45.03418	382.772797
55.029114	109.275337
55.054749	127.777939
59.028557	23.071611
71.013512	153.909821
73.028465	265.264618
83.050339	260.923279
85.029236	48.713623
107.033676	107.70623
109.047447	56.215229
110.03447	1025.234131
134.045929	162.815918
135.030014	2519.369629
135.039307	21.499308
152.056641	4649.59375
152.069824	38.111927
153.041321	383.39502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229161
PEPMASS=377.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21
INCHI=InChI=1S/C17H24N6O4/c1-7(2)12(18)16(26)27-5-9-8(3)10(4-11(9)24)23-6-20-13-14(23)21-17(19)22-15(13)25/h6-7,9-12,24H,3-5,18H2,1-2H3,(H3,19,21,22,25)
INCHIAUX=XXARVXJOLUVPJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229161
SCANS=17678
55.05365	237.0
55.059475	209.0
61.313435	91.0
65.039398	109.0
69.034378	136.0
69.047424	140.0
72.081314	384.0
81.070168	515.0
91.054237	2146.377686
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152.049637	161.406021
152.056854	4100.239746
152.066681	42.0
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153.042435	85.0
154.081757	25.0
162.126648	91.0
164.054169	81.0
198.147385	247.0
198.157791	85.0
278.12677	72.0
330.950745	25.0
740.302673	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229162
PEPMASS=399.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21
INCHI=InChI=1S/C17H24N6O4/c1-7(2)12(18)16(26)27-5-9-8(3)10(4-11(9)24)23-6-20-13-14(23)21-17(19)22-15(13)25/h6-7,9-12,24H,3-5,18H2,1-2H3,(H3,19,21,22,25)
INCHIAUX=XXARVXJOLUVPJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229162
SCANS=17679
34.960976	13.476552
282.098633	57.436531
356.119995	63.516224
399.164703	116.650276
399.176758	138.867706
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229163
PEPMASS=438.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=219923-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1
INCHI=InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)
INCHIAUX=UGBMEXLBFDAOGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229163
SCANS=17680
60.043526	60.350918
191.082321	51.625755
205.06485	74.499207
207.082001	36.013268
235.078873	105.094162
249.091187	29.797956
250.098816	114.436478
253.08548	35.445927
266.090881	223.696793
281.11795	387.797913
305.057861	67.714531
319.071167	90.462646
330.066315	99.635605
332.045959	54.575127
333.049866	105.556946
347.070404	102.502594
348.076538	1747.268677
349.038177	73.12075
349.047821	62.864952
351.064148	952.126892
364.070404	753.4599
379.093536	645.131653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229164
PEPMASS=322.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tivirapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3
INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)
INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229164
SCANS=17681
37.007698	104.340576
39.023132	399.820801
39.025455	260.0271
41.03896	1864.20752
58.065445	735.448608
67.055679	110.259483
69.070114	4659.374512
116.968323	50.947563
138.011322	65.30938
161.015274	106.211273
162.024673	248.49765
165.022583	39.209885
169.982849	428.055756
179.049881	62.647499
196.993774	5978.636719
198.988266	313.220703
237.025467	968.478271
252.035461	159.750793
254.050842	4151.105469
254.06665	85.277161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229165
PEPMASS=438.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1
INCHI=InChI=1S/C20H25N5O5/c1-19(7-3-2-4-8-19)18(28)29-9-13-15(26)16(27)20(10-21,30-13)14-6-5-12-17(22)23-11-24-25(12)14/h5-6,11,13,15-16,26-27H,2-4,7-9H2,1H3,(H2,22,23,24)
INCHIAUX=UPNGKWSENRIBEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229165
SCANS=17682
97.100479	285.177338
118.086349	135.194809
147.064819	94.77697
161.044952	63.633038
213.034882	77.114609
229.072205	251.0271
247.084183	27.220304
269.063873	174.165878
322.180267	30.049843
393.15564	25.87549
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229166
PEPMASS=472.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)
INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229166
SCANS=17683
53.03809	81.409554
55.054253	296.070099
56.048141	128.50824
66.046448	72.597549
67.054794	138.673126
68.051025	94.533478
78.986046	155.281601
79.054474	1147.278809
80.999992	97.808937
81.069862	7789.452148
81.081429	81.136848
82.064926	1469.194214
83.063469	27.638393
83.072601	930.810791
83.07959	43.836544
84.080605	10159.371094
84.091972	67.027557
99.096764	57.448788
108.011238	2639.66626
108.021248	66.8022
160.042374	67.376396
162.05835	3876.57959
164.052643	58.891785
193.052673	839.986633
193.068237	33.892838
213.057739	719.407776
271.032684	87.168213
354.103241	11484.955078
354.12088	96.617096
354.164856	19.236776
354.934143	23.161419
355.119019	194.839874
355.297791	22.110542
374.082336	20.1999
374.110016	10723.182617
374.129547	171.223007
374.886505	22.635223
375.937378	10.934467
434.166626	414.069122
454.171753	2571.004395
454.201233	28.976427
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229167
PEPMASS=373.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)
INCHIAUX=SUMBYSQHWGEDRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229167
SCANS=17684
24.422367	19.615204
41.038658	129.766617
43.053989	403.192444
55.018921	233.66539
57.070446	185.755249
70.029556	124.428291
73.027573	40.138863
85.10202	224.508026
85.109367	37.935677
96.008568	71.074432
111.043892	60.421368
113.034233	677.235168
113.096695	232.785172
153.057266	27.919958
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229169
PEPMASS=404.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4164423 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1
INCHI=InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
INCHIAUX=GEGLFSVXCSGSOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229169
SCANS=17686
23.68433	11.0
25.05813	11.0
30.200754	11.0
30.356316	11.0
46.074326	21.0
46.099915	11.0
55.502052	11.0
58.566738	11.0
64.110497	11.0
75.022049	55.0
77.03788	73.0
79.052513	162.0
81.710968	12.0
83.572777	11.0
85.971756	56.0
92.439911	11.0
96.054924	84.0
101.178078	11.0
106.064087	495.956726
106.067749	223.043259
108.942612	11.0
115.44323	11.0
116.457954	11.0
119.057037	88.0
120.920235	11.0
129.046234	145.0
130.159164	28.0
131.060226	106.0
132.081696	97.0
133.072693	122.0
140.977402	11.0
145.037979	104.0
146.08017	131.0
148.497086	20.0
153.444901	11.0
162.004684	11.0
170.070938	96.0
175.234222	11.0
184.098618	81.0
194.095291	11.0
197.109009	100.0
224.116531	132.0
227.68811	11.0
228.048492	11.0
238.797928	20.0
252.113037	2134.0
252.657745	59.0
254.44339	27.0
257.186523	11.0
257.791382	20.0
265.123047	109.0
266.132263	570.471252
266.144409	117.0
266.936737	45.0
267.136536	5710.67627
267.15744	11.0
267.892151	47.0
268.159576	36.0
268.699951	91.0
269.176453	34.0
269.32077	13.0
269.519287	59.0
277.563904	11.0
282.737366	11.0
284.59964	11.0
304.106049	11.0
326.298492	11.0
356.142029	127.0
358.15741	90.0
359.359253	11.0
387.158356	79.0
405.160217	101.0
422.379211	20.0
429.848907	11.0
443.782928	113.0
473.564453	11.0
502.88562	11.0
507.552582	11.0
508.543823	11.0
577.309998	11.0
598.021484	11.0
627.331726	20.0
649.650452	11.0
667.010498	11.0
678.481873	11.0
735.80542	11.0
761.736877	11.0
792.037842	11.0
800.014099	11.0
806.316833	11.0
835.275574	11.0
844.323853	11.0
875.753784	11.0
876.014099	11.0
973.234802	11.0
999.277283	11.0
1017.330872	11.0
1042.025513	11.0
1140.325928	11.0
1203.135986	11.0
1208.589966	11.0
1265.885742	20.0
1275.852051	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229170
PEPMASS=507.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bemcentinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2
INCHI=InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)
INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229170
SCANS=17687
72.081238	502.353882
96.054924	49.833649
115.054398	62.953716
130.065674	78.250816
131.084869	128.720215
142.06395	31.664658
143.072647	191.113403
143.085144	39.602577
154.07785	62.999893
155.086151	229.615723
158.089691	66.227234
158.09729	337.699005
158.10527	18.203123
160.113998	50.851974
168.071091	39.210697
168.081818	29.965879
183.091385	94.13414
211.110016	28.182625
212.118317	150.975235
237.118042	41.122787
252.123856	98.411316
394.203827	82.728226
408.190063	168.920181
408.195831	111.152687
436.224426	4888.903809
436.247772	30.185934
437.215485	46.634457
507.298615	1917.688843
508.285278	55.018139
508.317627	11.525684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229171
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229171
SCANS=17688
75.022888	78.947128
115.054047	1315.261597
129.045425	60.422489
140.048386	281.90979
176.064972	75.183311
186.091568	36.756031
191.074402	64.444611
203.073349	397.22641
211.031433	103.091011
212.069687	110.842094
217.08873	201.386032
226.041122	69.9543
227.053879	132.075211
229.076065	129.099243
237.046082	36.882206
238.037323	178.772232
238.043716	47.476933
242.060028	268.088348
245.08168	91.259834
252.057236	1123.214478
253.066589	228.218109
254.037857	66.163033
254.046158	70.395203
254.073868	239.548279
267.040253	98.53688
272.095123	81.620872
279.068665	936.135437
280.052704	315.658173
281.085388	81.989365
282.04776	122.621094
282.067169	323.217896
292.056152	93.616661
305.085327	106.388702
306.07431	125.973198
307.049652	303.717834
307.063629	16163.928711
307.085022	60.267513
307.107574	10.220663
308.047028	591.381592
321.08017	195.1539
349.06308	221.252167
349.075439	363.547333
366.100555	282.148224
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229172
PEPMASS=528.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229172
SCANS=17689
196.056396	15.602018
329.14743	30.264164
414.182404	497.83844
440.162201	116.636871
528.214355	1572.965942
529.205139	142.80545
529.235107	16.234915
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229173
PEPMASS=506.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229173
SCANS=17690
21.351488	45.307983
39.023361	98.443298
41.037476	183.41687
43.054001	198.12973
44.049877	281.531494
56.050007	100.714851
57.070221	921.305054
65.038803	907.992371
66.034157	79.320045
71.049339	4597.703125
71.0606	167.365143
74.023743	49.586224
80.049782	190.044449
84.080826	220.223053
85.03994	56.284508
86.024193	125.936623
86.096207	2132.070801
86.104897	93.09613
91.054741	1198.667358
92.03949	54.068928
92.049469	15352.255859
92.059158	233.652328
92.792717	36.483749
93.071388	52.810551
94.063828	121.761925
100.111885	880.457031
103.053856	220.714523
105.069542	201.938782
106.064354	61.331055
108.017761	27.461605
108.044327	11146.094727
108.055138	80.306358
108.782883	14.930943
110.060196	87.775757
113.106598	114.564529
115.053093	25.32748
115.124512	112.075569
116.106606	72.129356
117.068993	60.115368
120.080986	3368.323975
120.090027	47.337955
121.076256	51.333202
124.022354	30.352144
127.12294	77.433861
128.049118	575.921692
128.061646	149.51619
129.070129	4208.377441
129.082306	59.208401
130.086517	72.559174
131.084564	534.255981
132.081238	121.520836
134.096146	260.067932
140.015381	52.786518
141.102386	18.30645
144.081207	163.809875
146.059311	769.760498
146.096436	1186.228271
153.103363	87.004196
155.84404	39.220207
156.01149	13081.953125
156.029449	60.346912
156.602295	37.461456
156.940536	31.398294
158.006546	237.597626
158.09581	121.013298
164.071732	291.964111
164.10701	77.315216
171.114502	70.345917
172.073746	248.208954
173.088165	31.994314
176.142929	134.850891
189.10228	1041.617432
200.145981	270.717682
202.159195	1783.300293
202.170135	81.903214
204.561996	15.416264
207.110611	105.476006
208.096664	1250.991577
218.15448	148.638
219.187469	57.329166
220.170471	173.671875
237.197311	146.222198
241.101547	596.202942
245.165604	2013.87207
245.192795	29.280735
261.15863	446.904205
261.165771	46.344093
263.175018	1237.878906
281.185303	102.090393
349.214752	53.764381
351.227539	776.244751
357.164307	25.738937
392.198669	109.645538
418.17569	99.835716
866.057434	10.411304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229174
PEPMASS=478.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVN-944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1
INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)
INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229174
SCANS=17691
25.403957	54.70858
42.033791	38.060619
44.049217	232.429733
55.053795	361.183289
62.023499	535.429199
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68.012764	381.422333
77.038277	312.734192
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93.057617	340.97821
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103.054642	1394.763184
106.065033	2882.251465
116.048279	166.854965
116.422531	21.730711
118.065483	972.084717
119.049416	159.345108
119.060799	283.19809
120.068001	423.139618
120.080643	25250.728516
120.088264	202.375092
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121.065277	91.869171
122.058449	77.659538
123.069168	84.853622
124.07576	3494.265869
128.048904	1644.693115
131.060211	478.758331
132.044296	949.572815
132.053757	98.086662
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132.07663	32.873611
133.21254	24.399839
134.059738	750.594299
136.075592	7348.228516
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136.094193	32.16803
143.060593	34.393417
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148.072891	87.815056
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149.920975	23.617798
150.054459	295.00238
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160.061829	353.172546
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161.071487	533.272461
162.054443	2520.023438
162.080658	39.14782
163.086624	6423.270508
163.095306	202.927826
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164.070786	2350.529541
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165.382339	22.202482
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172.03894	68.852211
172.056564	88.999092
173.069046	77.094582
174.041748	263.624695
175.086304	30.014666
176.057709	687.459595
181.097672	79.972168
189.05545	49.402069
189.066223	3513.530518
189.081146	71.450249
189.093689	28.149149
189.330307	22.806978
190.050125	375.33316
190.075516	166.187561
191.081467	11155.170898
191.097031	64.539452
191.232025	12.173114
192.073685	34.494423
192.143219	18.095549
202.040024	89.848465
207.074936	174.983459
215.081635	53.389507
217.060577	6483.229492
218.059677	26.795929
237.847473	10.540916
238.122284	142.912369
262.157196	296.396942
263.119812	52.586269
281.129364	986.257996
308.139374	6404.063965
308.153717	104.162842
309.123047	1765.625854
309.148743	32.886684
318.123962	51.315762
336.134918	3396.158447
336.145752	86.553604
337.131134	315.921021
379.141571	99.565521
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229175
PEPMASS=339.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABX-464 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229175
SCANS=17692
63.025448	223.063782
65.038132	147.65387
80.04966	480.740997
89.038048	1572.332153
90.033943	159.175781
95.030357	108.427795
99.021774	369.716095
108.043823	3812.539062
111.049385	93.849106
116.049591	3051.638672
117.057373	441.062744
123.033646	89.930779
126.034279	2095.71582
127.041382	5342.642578
134.999161	472.099548
141.046417	82.408867
142.052444	909.186157
144.044815	507.804779
149.017899	92.433746
152.026764	76.861549
154.039993	1629.213745
162.010406	21552.285156
162.02916	149.324097
164.007645	3357.594727
164.020844	280.56604
165.019363	90.679283
177.039307	803.316711
178.03064	253.861038
180.019684	828.757874
180.029266	197.119522
182.015762	324.451721
188.02504	80.352089
190.065033	454.514404
206.084213	72.685768
207.090546	102.069221
216.06366	105.616539
217.076065	317.104614
218.085251	648.21637
242.058563	420.722076
253.051865	2253.41626
269.046722	253.499222
270.055176	977.510437
274.059845	63.968628
303.074158	1458.346436
338.903015	125.873993
338.992371	66.383461
339.022461	191.533386
339.051514	98919.890625
339.073273	2551.156738
339.600067	80.331161
339.778809	19.760954
340.290283	27.0
340.503906	55.232563
340.598602	11.0
340.703583	10.61006
340.852295	56.540836
340.981964	94.28286
341.097992	30.540834
342.172089	24.201193
343.04895	66.541351
343.63208	19.710655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229176
PEPMASS=385.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229176
SCANS=17693
80.947556	26.835381
121.061882	38.657093
123.039108	55.515182
137.05722	30.694845
179.065826	11.357293
179.103745	12.608381
180.108582	10.565968
181.084991	24.306293
183.062592	36.120079
197.07901	32.993114
223.092117	18.247551
225.072632	26.210264
255.12059	14.109698
255.12529	18.32679
256.122192	22.67959
267.119598	16.60424
383.271698	20.01194
384.207001	22.343042
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229177
PEPMASS=388.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=flurazepam [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2c1ccc(Cl)c2
INCHI=InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
INCHIAUX=SAADBVWGJQAEFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229177
SCANS=17694
43.891315	39.473553
44.04987	304.970215
70.028358	70.058731
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72.080536	1362.249756
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100.07634	34.785595
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119.073639	60.927078
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123.000557	99.484795
123.02404	418.979767
125.015114	1268.994751
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130.065018	1566.692383
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134.040192	2961.860352
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153.020538	130.214874
162.03569	623.934021
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166.005127	111.022278
166.040207	91.592285
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252.081146	115.394691
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258.041718	167.801514
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259.042511	40.320454
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260.063751	843.293518
262.059235	111.938438
271.043365	475.333313
272.027039	909.146973
272.055023	91.771019
272.064087	111.204292
279.095062	67.75209
280.097382	152.361374
285.061951	187.939514
287.036835	97.7332
287.050232	1206.395874
287.074249	856.009155
288.05838	4811.133301
289.048584	120.464478
290.044434	37.911983
290.070923	76.700912
295.061676	181.765823
297.059998	57.353134
299.076202	66.629616
302.098755	33.715485
314.999573	55.90316
315.027771	39.890831
315.054108	22.041601
315.069336	41761.472656
315.090057	344.65094
315.23053	40.393082
316.087372	35.316277
316.097595	59.5369
316.128296	26.614311
316.302185	26.378616
316.440521	22.29117
316.62619	21.289253
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317.038086	20.86009
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318.10849	16.821617
318.129333	18.083019
318.552826	22.338943
319.08493	184.958923
319.094666	48.912697
388.157318	452.224213
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229178
PEPMASS=322.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gabexate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1
INCHI=InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)
INCHIAUX=YKGYIDJEEQRWQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229178
SCANS=17695
23.535082	45.200562
25.990137	39.029381
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120.990189	21.763802
121.028336	5995.078125
121.039742	143.326691
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121.06501	61.142036
121.08123	31.974054
122.034882	52.795975
122.059296	123.090843
123.080177	168.124481
128.119415	90.047005
135.071808	14.754516
139.039261	1569.385254
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167.07016	768.566162
179.071533	61.065823
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259.106445	164.213974
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263.127014	66.869331
277.120239	64.466019
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280.157593	40.994972
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294.13382	92.648994
294.145325	1847.613403
294.154785	58.254848
295.145355	19.703939
322.175751	4953.311035
322.191711	26.700811
322.200836	97.504951
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229179
PEPMASS=349.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PI-103 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cccc(-c2nc3c(oc4c3cccn4)c(N3CCOCC3)n2)c1
INCHI=InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2
INCHIAUX=TUVCWJQQGGETHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229179
SCANS=17696
37.007191	109.205528
39.024021	128.515549
41.038773	61.155373
43.018436	132.123444
45.033676	298.869019
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54.034046	70.286575
56.049263	202.732086
58.037376	70.863007
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278.092621	2363.473877
279.087585	186.851837
294.102539	28.780115
303.088409	94.749451
305.103729	11727.130859
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306.120605	88.028328
320.122467	51.931332
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331.118164	240.379532
347.11554	93.389084
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349.092468	43.129398
349.129608	52017.605469
349.151062	412.280731
349.9776	35.292187
350.023346	52.470951
350.037567	52.188961
350.670135	24.830555
351.363403	35.476799
351.928589	23.422277
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229180
PEPMASS=507.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bemcentinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(Nc2cc3c(cc2)CCC(N2CCCC2)CC3)nn1-c1nnc2c(c1)CCCc1ccccc1-2
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INCHIAUX=KXMZDGSRSGHMMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229180
SCANS=17697
72.080284	329.555939
82.053658	12.072783
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277.115082	25.755524
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382.178345	51.645462
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435.579163	10.147057
436.197937	33.974575
436.224792	4958.631348
436.243225	75.36937
436.252411	22.627522
438.216766	54.737926
439.348389	13.514818
506.611633	10.202494
507.297394	1897.348755
507.321106	12.206229
507.335083	23.442526
508.325928	14.491261
509.413727	15.954121
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229181
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229181
SCANS=17698
23.098351	91.120819
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41.820644	94.016243
42.033939	5424.585938
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228.093109	220.630722
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243.110565	160.547256
247.110275	517.28125
253.103012	463.115082
254.109268	845.602356
257.092102	79.798965
268.089935	109.394936
268.124084	252.55928
269.094238	89.958542
269.131897	419.759338
270.105042	701.3396
270.133636	131.524841
271.108521	366.591766
277.074585	105.85482
278.106873	150.756409
279.114471	193.210129
280.123871	278.468018
281.096863	71.153297
282.10144	104.363434
283.089233	264.885345
283.109131	403.79007
285.125671	931.631958
297.123047	435.87851
298.133209	761.912231
298.149567	75.903542
305.113342	91.79084
325.156219	299.937012
333.103882	191.950302
334.10965	318.269653
360.157288	93.459892
361.136505	672.128418
362.132416	216.152313
370.215973	321.676544
371.220367	82.137054
406.193085	5439.293457
407.236877	64.217278
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229182
PEPMASS=616.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trametinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)Nc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4c(F)cc(I)cc4)n(C)c(=O)c(C)c32)ccc1
INCHI=InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
INCHIAUX=LIRYPHYGHXZJBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229182
SCANS=17699
30.893446	11.0
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461.029572	94.0
470.091248	11.0
473.188354	74.0
473.516388	11.0
489.021637	87.07692
491.033966	541.184204
491.058228	93.0
500.022552	78.0
502.969971	12.0
503.26236	114.0
503.392731	20.0
511.295807	101.0
512.966309	20.0
515.031555	90.0
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535.025452	11.0
545.818115	20.0
587.003113	20.0
599.119995	20.0
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609.319702	107.0
615.959473	85.0
616.077881	383.500977
616.086487	288.499023
616.419495	70.0
616.942505	70.0
631.610535	20.0
737.484375	20.0
751.333984	12.0
812.061707	21.0
881.815125	20.0
991.912415	20.0
1049.714722	20.0
1074.282104	20.0
1244.639526	20.0
1276.984497	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229183
PEPMASS=586.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL209569 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CN(c2c(Cl)cc(C(O)CO)cn2)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
INCHI=InChI=1S/C26H22ClF6N5O2/c1-12-10-37(24-17(27)4-14(9-34-24)21(40)11-39)2-3-38(12)25-35-20-8-15(26(31,32)33)7-16(23(20)36-25)13-5-18(28)22(30)19(29)6-13/h4-9,12,21,39-40H,2-3,10-11H2,1H3,(H,35,36)
INCHIAUX=VZBVEWNPFLFUCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229183
SCANS=17700
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588.120789	331.91214
589.475525	70.232918
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229184
PEPMASS=632.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)c2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C35H29N5O7/c36-21-35(28-17-16-26-33(37)38-22-39-40(26)28)32(46-30(42)19-24-12-6-2-7-13-24)31(45-29(41)18-23-10-4-1-5-11-23)27(47-35)20-44-34(43)25-14-8-3-9-15-25/h1-17,22,27,31-32H,18-20H2,(H2,37,38,39)
INCHIAUX=ARXQPOAOEMTHJO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229184
SCANS=17701
51.02351	199.806458
55.017937	210.564545
65.038612	940.363403
67.017853	526.924377
77.03878	7253.890625
79.055695	151.16893
83.013252	130.761185
90.989418	79.948044
91.037857	114.825317
91.045952	88.165741
91.054413	102381.515625
91.065865	3729.140869
91.331192	291.853088
91.337273	281.133942
92.04583	91.88829
95.049141	657.452026
104.909744	91.682739
105.003418	118.98909
105.009407	112.810753
105.033554	93526.804688
105.04554	3189.575928
105.120895	80.165932
105.330406	204.858063
105.337036	146.541626
119.023338	119.683685
119.052094	232.997467
122.023788	373.507782
123.042976	138.03952
130.040359	211.424683
134.058319	148.271454
135.066345	1688.339233
146.070419	139.058075
147.066086	3632.985596
147.073746	249.537888
156.054443	142.806732
157.064911	175.765427
159.065338	174.767365
160.052292	99.920303
161.045593	11433.391602
161.061279	131.209442
161.082184	181.157578
162.041489	104.210594
172.060516	2848.992676
172.072937	108.563934
173.058121	110.725449
173.082626	1227.90979
174.089859	152.040131
175.045258	117.325119
175.051712	113.196907
175.061142	2432.859375
176.055359	94.037392
177.054291	1642.263428
179.057281	665.735474
181.102448	115.849396
185.081314	88.509041
186.052917	88.038979
186.077606	730.054993
187.050812	104.268982
187.06163	265.365723
188.056976	367.365448
191.054886	117.525803
191.06897	368.066681
195.064499	183.992737
200.057022	1522.406494
200.092758	139.278946
201.076691	1082.160767
202.072342	21906.611328
202.083954	176.573822
205.07135	94.311958
210.078278	302.270447
211.062912	185.663254
211.082199	92.933144
212.069641	326.655273
213.063812	304.585144
213.077911	396.358521
214.070831	1325.383179
215.055801	134.397812
217.07196	1558.42981
218.080887	97.37133
219.088135	152.894196
225.10939	111.165459
226.071564	148.443253
226.115707	85.38678
228.087708	1762.292236
228.098206	97.781853
229.071808	19455.890625
232.083054	328.779724
238.072083	2245.671875
239.055481	244.984558
247.082809	400.799866
256.082214	6042.643555
257.067627	178.180679
258.072723	94.674614
274.093567	677.716736
278.10199	371.981262
292.119873	1125.758179
320.114288	1885.89978
321.098999	196.238449
333.098846	113.938271
335.118134	242.943863
346.130981	102.717491
347.112854	2620.993896
348.109772	401.17337
351.10376	132.037628
351.110931	162.151291
360.109222	799.70166
365.11853	135.011398
366.125885	85.927315
369.121582	136.863342
374.121979	288.397766
378.119385	5926.426758
380.115509	134.694504
383.135498	84.25528
392.133209	203.147614
396.126007	390.340302
468.168396	91.299988
469.154755	118.388184
487.149048	85.646912
487.157104	354.092102
487.163208	154.380203
496.16037	722.353821
510.176636	535.717773
514.169983	1494.852539
515.18158	241.945587
605.20752	159.867096
605.219788	119.997139
632.21521	424.802704
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229185
PEPMASS=300.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AT-273; AT-273 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(F)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H14FN5O4/c1-11(12)6(19)4(2-18)21-9(11)17-3-14-5-7(17)15-10(13)16-8(5)20/h3-4,6,9,18-19H,2H2,1H3,(H3,13,15,16,20)
INCHIAUX=MEXSXDCMCCIVFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229185
SCANS=17702
43.018326	108.593719
45.033829	280.773682
55.028778	88.02253
55.054142	219.567352
65.038101	54.761543
69.032524	46.775116
73.02784	160.821396
77.038857	115.568718
82.040016	203.723465
85.028221	85.870056
85.04451	21.223932
93.008507	28.4191
109.051125	155.059738
110.034637	1359.098633
111.031036	21.506001
135.030304	2612.673584
135.047165	21.917852
136.153198	21.990387
152.056534	5273.425293
152.070908	42.920689
153.043076	167.912979
153.051407	96.249855
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229187
PEPMASS=377.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)C(C)C)C(O)CC1n1cnc2c(O)nc(N)nc21
INCHI=InChI=1S/C17H24N6O4/c1-7(2)12(18)16(26)27-5-9-8(3)10(4-11(9)24)23-6-20-13-14(23)21-17(19)22-15(13)25/h6-7,9-12,24H,3-5,18H2,1-2H3,(H3,19,21,22,25)
INCHIAUX=XXARVXJOLUVPJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229187
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229187
SCANS=17704
43.017635	208.485184
53.03931	397.711243
54.033878	16.485178
55.054562	1824.223877
65.03862	701.944519
72.080772	6808.906738
79.053581	1340.852661
81.07016	2940.05249
81.077545	96.400024
84.080208	264.337067
85.065407	98.474075
91.054291	16657.714844
91.065926	310.281677
97.064484	255.614853
106.06646	95.91851
109.052155	619.922363
109.064781	1319.678101
109.073898	48.492619
110.034958	3496.657471
111.029625	104.555565
118.083374	121.514824
130.087402	178.007324
134.046829	273.144318
135.029846	9637.27832
135.118195	74.81115
152.045303	108.03331
152.056854	28046.835938
152.068893	204.27034
198.148331	2357.930176
242.104355	273.800049
260.113861	453.524872
278.123566	538.821838
377.184235	141.389908
377.197662	402.249756
556.31842	10.618519
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229188
PEPMASS=438.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=219923-05-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)c(OC)c2c(c1)CCC(NC(C)=O)c1c-2ccc(OP(=O)(O)O)c1
INCHI=InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)
INCHIAUX=UGBMEXLBFDAOGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229188
SCANS=17705
162.0634	35.251999
179.084747	60.886372
207.082916	110.027184
210.069229	49.574356
221.05986	93.789032
235.075531	124.322701
237.089859	157.869705
249.092545	71.963799
250.100159	206.759552
251.110168	76.980606
266.092987	269.862701
267.10144	271.128876
271.095367	80.482178
281.110443	113.579071
281.116211	747.546753
299.135986	26.650656
305.057007	240.743195
315.045044	84.436302
317.057037	112.528656
319.063171	68.870354
319.072632	202.730164
321.053192	97.815887
332.044037	118.537315
333.052368	333.610535
335.021301	30.804167
336.034332	70.576271
336.044434	175.691345
338.055328	37.944576
347.065735	276.511658
348.063568	77.409012
348.075256	3842.806885
349.037201	160.870483
349.048431	258.712799
349.085358	193.151199
351.063263	1675.466675
351.377899	16.359629
364.070679	1305.99231
379.093536	1189.162842
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229189
PEPMASS=322.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tivirapine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCN1Cc2c(Cl)ccc3c2n(CC1C)c(S)n3
INCHI=InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)
INCHIAUX=ZNFFMCYSMBXZQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229189
SCANS=17706
22.539846	46.341972
25.877159	34.227818
26.423498	47.500523
31.920935	58.902973
37.424248	10.642292
37.84314	44.386242
38.01506	47.417244
39.005402	18.137871
39.023216	726.524597
41.038868	2140.880371
41.043728	63.829906
44.979164	71.79171
56.04863	53.971741
58.065022	1048.030884
67.054115	61.953728
69.069809	6199.512695
103.040169	77.084442
106.993935	23.533844
112.007942	60.902611
114.010651	61.468895
126.011101	22.588282
138.011185	51.965904
153.020157	202.826523
153.034058	18.137871
161.01738	89.590858
162.026016	250.560303
165.022339	119.76091
169.982697	423.353668
171.981049	43.293381
179.036942	55.529285
184.992523	86.804008
187.032104	77.671539
189.021744	59.840233
196.993546	7888.120117
197.00235	59.113392
197.133743	20.876585
198.990082	450.011108
199.009018	34.760159
199.665009	10.809182
202.057175	80.064903
212.715302	25.078728
235.007355	56.605427
237.024277	1097.282593
252.036163	76.177895
252.045059	81.880127
254.050949	5161.606934
254.07547	54.881927
254.399689	35.103184
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229190
PEPMASS=438.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C(=O)OCC2OC(C#N)(c3ccc4c(N)ncnn34)C(O)C2O)CCCCC1
INCHI=InChI=1S/C20H25N5O5/c1-19(7-3-2-4-8-19)18(28)29-9-13-15(26)16(27)20(10-21,30-13)14-6-5-12-17(22)23-11-24-25(12)14/h5-6,11,13,15-16,26-27H,2-4,7-9H2,1H3,(H2,22,23,24)
INCHIAUX=UPNGKWSENRIBEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229190
SCANS=17707
55.054821	174.248138
59.073219	44.154625
69.080025	28.500185
97.100403	234.747971
118.086212	729.937195
161.045731	107.270966
213.039139	138.589691
229.073608	185.885864
251.051392	59.783142
269.063965	53.144936
270.910645	10.587816
412.164856	55.905239
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229191
PEPMASS=501.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229191
SCANS=17708
30.157469	44.701057
39.02269	72.476746
41.039356	147.507874
46.997334	19.976763
48.973839	72.452011
57.034138	389.648499
59.05257	82.018272
62.990257	194.14238
65.005203	739.431641
78.984695	61.505062
80.999779	111.951324
83.997444	43.189869
85.009773	59.611748
121.031937	5795.468262
121.039993	98.526283
121.051376	53.176395
128.064972	10.624161
153.074203	20.181593
154.065445	192.072113
158.78624	20.185242
164.026596	114.166901
168.079056	329.660339
168.0858	22.832907
169.088791	970.943054
169.098495	57.605927
170.096283	1588.911133
171.092789	49.269478
176.028641	77.617561
177.033844	175.445496
178.041412	474.119293
188.090057	33.304623
190.042984	73.213104
204.050949	16.119646
204.057693	1159.574341
205.02739	36.410645
205.06543	1844.540405
205.093277	33.570652
206.055389	104.195709
206.115189	12.612377
207.062378	337.162476
283.72757	14.157253
283.999969	68.997902
284.026917	20.547522
284.039185	42.812103
284.050781	24814.351562
284.064026	49.612396
284.071655	222.686264
284.082947	11.017007
284.541107	23.055214
284.551697	15.204771
284.91214	21.047878
285.037537	37.381874
285.465698	12.62922
285.511597	20.352671
285.628387	10.665969
286.048126	4022.751953
286.058258	115.458138
494.130585	16.326538
501.087738	51.02496
501.10083	162.061356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229192
PEPMASS=523.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Rilematovir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3c2cncc3)cc2c1ccc(Cl)c2
INCHI=InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3
INCHIAUX=GTQTUABHRCWVLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229192
SCANS=17709
121.032951	38.190304
284.049469	28.167025
284.056488	33.46381
286.049255	15.039955
523.086487	26.130543
524.065063	20.243887
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229193
PEPMASS=472.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06873600 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
INCHI=InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)
INCHIAUX=QIEKHLDZKRQLLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229193
SCANS=17710
41.038265	23.068153
53.03904	220.165695
55.054443	585.745239
56.049564	330.646423
58.632824	20.949989
68.049957	86.473686
70.065575	59.382477
77.038155	62.563698
79.024544	13.220036
79.054626	1328.63208
80.999779	62.956913
81.070045	8341.806641
81.080948	73.51239
81.70285	12.565285
81.718544	20.018965
82.053886	43.191776
82.065437	1259.042603
83.072952	1203.671753
83.854187	22.809385
84.080559	9568.688477
84.09211	149.404266
85.063049	11.497128
108.011406	2912.436768
108.019867	49.341866
110.007759	98.063393
160.043961	66.270119
162.058472	3922.899902
162.071091	101.867279
162.841278	14.074185
193.052948	1372.14856
193.064545	46.709476
213.058716	569.303406
225.061203	80.571953
288.847382	67.151863
294.127075	79.550079
306.127686	57.241962
354.102753	11494.024414
354.127747	90.395515
354.140869	37.4655
355.097473	131.694931
356.098999	364.32373
356.103455	66.991364
374.109192	10979.819336
374.128815	145.207397
374.165802	13.913723
374.916565	20.608759
375.774658	12.744972
434.151917	47.264015
434.164001	332.154724
454.045776	12.00866
454.171539	1712.411499
454.195801	44.074272
455.194275	86.447609
456.159241	140.843765
456.167908	10.914011
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229194
PEPMASS=395.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)
INCHIAUX=SUMBYSQHWGEDRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229194
SCANS=17711
55.052711	16.218077
80.947968	73.197601
375.153809	29.442923
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229195
PEPMASS=373.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O
INCHI=InChI=1S/C17H25FN2O6/c1-3-4-5-6-7-13(22)25-10-11-14(23)17(2,18)15(26-11)20-9-8-12(21)19-16(20)24/h8-9,11,14-15,23H,3-7,10H2,1-2H3,(H,19,21,24)
INCHIAUX=SUMBYSQHWGEDRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229195
SCANS=17712
39.023285	137.957901
41.038757	248.590805
43.054604	706.186279
45.03405	82.666878
55.018166	412.770416
57.069805	330.903229
63.026085	39.818638
70.028244	200.030655
71.011742	58.866013
73.027695	49.84549
75.024124	36.676468
75.043777	39.464542
83.048706	112.089523
85.101601	621.310364
90.064804	26.741508
95.085304	168.552231
95.095306	45.194958
96.009445	88.700211
96.045738	64.586914
101.059624	31.874378
113.034042	1339.02002
113.038765	84.737175
113.096252	545.475464
131.049286	45.366035
131.105865	42.2071
167.044998	73.07856
243.075516	176.861145
261.149384	71.629074
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229196
PEPMASS=404.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4164423 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Oc2cc3c(cc2)nc(COc2cccc(C(=O)O)c2)n3C)nc1
INCHI=InChI=1S/C23H21N3O4/c1-14-9-15(2)22(24-12-14)30-18-7-8-19-20(11-18)26(3)21(25-19)13-29-17-6-4-5-16(10-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
INCHIAUX=GEGLFSVXCSGSOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229196
SCANS=17713
36.014557	13.483199
77.038177	281.196625
79.054008	1080.886963
79.063988	102.625748
94.06559	137.895386
96.057678	111.662888
104.049339	45.06181
106.065224	3184.256348
106.089546	73.459244
124.075836	961.842651
129.045654	682.025818
131.060242	670.387512
131.073212	65.232399
132.058899	90.539627
133.075714	708.203491
143.060562	338.849945
144.077957	54.415447
145.063873	25.403419
145.07576	875.168274
158.082458	57.863724
161.061478	49.148315
161.07016	511.154266
161.078003	87.146149
170.072906	50.991817
183.097885	110.834412
197.110764	65.581024
225.10199	181.217377
250.131866	75.140961
251.101654	286.114838
252.113235	12521.074219
252.131592	75.032043
252.140503	32.328758
252.92688	25.29141
253.110352	54.645157
254.202774	19.926615
266.128693	6519.12793
267.136566	34429.691406
267.147003	61.872803
267.156952	101.433571
267.611847	39.733315
267.622101	41.451317
268.151337	78.313522
268.158966	49.044609
268.258759	42.206604
268.504425	23.918095
386.14621	97.265556
387.149658	135.033463
404.163055	551.42511
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229197
PEPMASS=483.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amenamevir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(N(CC(=O)Nc2ccc(-c3nocn3)cc2)C(=O)C2CCS(=O)(=O)CC2)c(C)ccc1
INCHI=InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)
INCHIAUX=MNHNIVNAFBSLLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229197
SCANS=17714
39.02367	50.439575
41.039173	43.457909
41.043354	36.580929
65.038124	59.764153
67.054169	1635.911865
69.070107	937.373291
69.923256	10.684556
132.815399	22.497128
133.00914	12.497894
133.022003	21.626698
133.031448	3413.213135
133.041183	79.937569
133.057571	40.191944
134.09642	2383.467041
134.108719	30.67272
134.125458	24.125875
135.026672	44.465816
161.026688	5183.024902
161.036865	53.346649
161.042465	17.731174
163.022446	143.688675
294.117157	41.46542
322.109833	125.19812
427.28006	14.459306
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229198
PEPMASS=385.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD8309 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CO)Nc1c2sc(=O)[nH]c2nc(SCc2c(F)c(F)ccc2)n1
INCHI=InChI=1S/C15H14F2N4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)
INCHIAUX=SRHSMXLXWORYJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229198
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229198
SCANS=17715
25.083345	20.690874
26.301554	40.776939
36.640408	31.392656
44.050262	98.04335
57.016209	46.794895
59.048088	93.294426
59.991177	15.820893
66.77597	27.888697
77.038231	224.774826
81.044777	55.973186
84.983932	61.12365
86.006668	59.55085
97.994476	45.46946
101.01963	532.209412
107.029137	373.436066
107.046791	41.880325
107.641479	15.974159
110.006233	41.93734
114.01181	110.005882
125.01535	109.070641
125.02253	56.134464
126.026596	54.813881
127.022697	20.01833
127.03511	25953.757812
127.046921	178.953568
127.05455	14.249516
127.060776	28.474672
127.350281	15.30661
127.673164	18.726995
127.738449	13.145021
128.165222	22.775953
128.256699	11.638321
129.020111	15.820893
129.964096	37.982784
138.010284	31.208429
140.028107	114.091599
140.999649	38.842842
141.0112	70.455078
142.007477	14.201751
142.042862	49.503418
152.02832	98.482437
154.003647	24.137968
154.042999	67.888687
156.977798	25.079927
163.067368	22.522049
165.021103	65.398048
167.067917	25.293541
168.022293	99.314934
181.982162	12.326946
183.003433	46.597984
184.994629	170.433594
185.977203	16.278807
196.040588	43.217564
197.998642	27.791271
198.982224	20.958002
199.010178	296.448303
199.984116	185.800903
212.019699	70.614868
224.990692	299.438904
225.026413	41.713242
226.995148	13.905456
227.006744	1429.497681
227.037964	15.257981
228.003983	153.024368
228.022293	37.324284
239.006302	79.477936
240.012711	105.447067
241.015244	69.709129
241.022873	67.239594
258.020569	77.285004
259.025818	53.040176
279.014648	56.531357
307.009186	68.682365
307.016602	108.003044
319.045441	36.28429
327.008423	34.298065
327.018219	1039.441895
328.026642	93.206589
329.009644	64.459618
337.059601	19.013456
347.045593	77.913925
350.949066	10.191786
357.066589	115.7155
365.053192	114.850227
366.056091	40.827579
367.04895	563.582275
383.079132	22.569996
384.0784	14.217686
385.046997	31.08066
385.061401	1258.563599
385.078735	21.998423
386.057159	36.998211
387.053406	54.667416
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229199
PEPMASS=366.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cpi-0610 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=NC2CC(N)=O
INCHI=InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)
INCHIAUX=GCWIQUVXWZWCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229199
SCANS=17716
55.017506	119.771523
115.053871	979.742859
129.009399	83.932365
130.768951	18.329121
142.064682	86.895798
142.068802	91.438789
167.06517	68.94738
176.061401	269.07016
203.071136	362.967621
217.078812	31.418419
217.086914	66.640457
226.0439	64.017738
229.07402	137.882523
238.040878	411.503326
242.062668	144.69101
252.057663	708.612732
256.073029	48.791676
263.040161	68.623756
279.06662	735.667236
280.053894	324.231628
281.056305	97.229637
284.066742	63.357922
293.086426	94.674019
297.077087	62.316723
307.063263	12600.000977
307.084412	60.497639
308.045441	137.215332
311.876862	14.610271
321.079681	140.506805
349.07431	333.820496
366.099823	270.759521
368.096283	22.180717
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229200
PEPMASS=528.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229200
SCANS=17717
329.151123	38.978207
393.910492	15.192079
397.153839	47.373253
414.181519	376.334198
440.161804	33.332401
528.206848	21.064426
528.213623	1780.38916
529.201172	32.832634
530.213318	114.7714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229201
PEPMASS=506.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=amprenavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1
INCHI=InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)
INCHIAUX=YMARZQAQMVYCKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229201
SCANS=17718
28.236753	35.923199
41.039196	492.323761
43.054649	621.778015
44.049801	250.254822
44.94545	66.790054
57.070301	1377.757812
60.044373	143.067062
62.022766	63.904129
65.038689	1211.712646
65.670876	41.91301
66.033882	39.642822
70.936493	33.521122
71.049255	3854.989746
71.060326	82.602348
71.575333	20.289337
72.080734	354.135712
77.038086	33.414253
80.049034	164.140778
82.064827	67.886467
84.080673	161.979111
85.092926	28.270569
86.023666	28.633032
86.096573	3010.482178
86.103249	108.883781
86.913109	11.863436
91.036491	15.447614
91.05423	1760.122437
92.049423	16498.287109
92.060234	184.940628
92.328148	10.305152
92.641891	20.271856
92.740784	10.294003
92.893425	20.832739
92.931488	16.280653
97.040413	180.676392
98.09536	117.85891
100.112213	857.564026
103.053757	249.280838
105.070892	176.694794
108.044289	13861.769531
108.054962	43.29324
108.061279	58.399479
110.059021	116.227501
113.107185	137.972214
116.107239	137.266983
117.070747	220.698547
119.085968	88.54834
120.056091	139.678345
120.080612	4024.802002
120.088585	39.830242
120.09536	47.14053
127.054047	65.509468
127.123955	372.190186
128.049149	297.06897
128.060806	86.021996
128.997162	14.276313
129.069778	3934.427979
129.083344	59.50246
130.085373	39.279022
131.071869	23.524652
131.085953	468.908386
134.097092	263.478607
141.101532	59.233227
144.079391	204.42569
145.072586	50.621647
146.053665	10.317331
146.06012	621.963074
146.070282	46.243423
146.096649	1369.62915
147.081696	143.529587
147.670456	28.329002
155.932205	13.920077
156.011307	14431.508789
156.019394	48.244308
156.031433	41.857082
158.00737	292.731873
158.095428	71.189667
164.070267	529.733215
164.108231	83.258904
172.075546	218.545135
187.133408	64.625282
189.101791	1070.500488
200.143799	426.378418
202.159195	1939.396729
202.16748	116.473595
202.178665	40.527168
207.114609	220.311005
208.096802	1757.132812
218.149811	99.154327
219.18454	103.763298
220.171478	46.631577
220.179398	55.966614
234.112534	36.909428
237.19783	307.63797
241.10083	559.458496
245.165497	2563.634033
246.165009	246.173233
257.110352	10.079597
261.158539	653.019287
263.176239	1341.924683
263.193573	49.596558
281.184387	195.568741
307.167053	53.138283
351.22821	795.877869
392.202301	222.33429
418.173492	167.799316
418.181244	53.863029
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229202
PEPMASS=478.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AVN-944 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CC#N)OC(=O)NC(C)c1cc(NC(=O)Nc2cc(OC)c(-c3cnco3)cc2)ccc1
INCHI=InChI=1S/C25H27N5O5/c1-4-20(10-11-26)35-25(32)28-16(2)17-6-5-7-18(12-17)29-24(31)30-19-8-9-21(22(13-19)33-3)23-14-27-15-34-23/h5-9,12-16,20H,4,10H2,1-3H3,(H,28,32)(H2,29,30,31)
INCHIAUX=GYCPCOJTCINIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229202
SCANS=17719
82.065552	323.236481
91.053856	252.031052
103.054146	146.969818
106.065422	637.124451
120.081444	4509.436523
124.082771	89.773941
128.050018	165.710968
131.061874	130.199356
132.067444	735.499695
136.075836	1569.304932
136.095581	57.615204
146.058258	756.292786
148.0746	105.811081
181.09671	94.580673
189.084366	92.515961
190.068222	206.811951
191.079605	2325.354248
217.060715	1676.284668
217.081512	25.74202
308.139252	1509.874512
336.133179	397.643738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229203
PEPMASS=339.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ABX-464 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1
INCHI=InChI=1S/C16H10ClF3N2O/c17-13-3-1-2-10-4-9-14(22-15(10)13)21-11-5-7-12(8-6-11)23-16(18,19)20/h1-9H,(H,21,22)
INCHIAUX=OZOGDCZJYVSUBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229203
SCANS=17720
37.484825	10.55301
63.023552	65.455505
68.993896	488.490173
75.022011	91.492805
80.050743	384.317474
89.038467	2261.952637
90.034439	113.787956
92.0485	165.094864
99.023598	553.659058
108.04435	5097.504883
110.040733	173.07724
114.033279	104.203522
116.049477	3494.050537
117.403786	24.553011
119.029655	25.644642
126.033417	3248.014404
126.522438	18.848164
127.010498	85.762405
127.04155	7091.625488
127.119888	33.67342
134.997375	166.610565
142.0522	1754.534546
143.497665	58.274891
144.042953	240.607925
149.012253	62.810867
149.020401	262.983704
150.010513	457.866364
151.018433	98.022911
154.039871	1515.512451
162.010361	27677.882812
162.026184	319.988922
163.055588	19.742144
164.007248	4563.793457
176.031509	282.438477
177.021606	128.696335
177.039398	1260.52063
178.028152	346.608521
180.021149	1305.37146
182.017685	272.410278
185.976486	10.44699
189.030609	71.9627
191.072113	125.203522
207.090958	76.787956
217.077148	312.577545
218.083664	1062.014893
242.061554	399.901337
253.052597	3141.752441
255.048233	301.676636
269.046021	101.325989
270.053467	999.520447
273.058258	210.885468
303.072449	1212.935059
338.943176	145.077805
339.00766	87.590309
339.051056	116178.882812
339.072266	3550.436523
339.595337	300.929291
340.386871	68.902496
340.466705	50.908371
340.479584	19.848164
340.788452	15.810866
340.888336	56.174744
341.28476	48.573975
341.56015	18.045815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229204
PEPMASS=385.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Artesunate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4
INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)
INCHIAUX=FIHJKUPKCHIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229204
SCANS=17721
42.036339	12.073308
43.019058	13.27915
62.983124	10.560391
80.021286	15.474191
80.947151	59.201164
83.009361	11.224851
95.048431	27.526335
95.084114	11.121776
121.061989	22.234484
121.102165	13.677339
123.042374	68.259636
125.021576	11.627486
179.068527	11.012752
181.084702	53.059643
183.061951	16.197714
195.103683	20.398531
213.050262	10.856968
235.130066	12.908411
237.109161	27.403231
251.124847	23.238705
255.120865	27.258013
295.152832	23.090464
326.169037	12.623428
385.217743	10.223474
389.195892	15.533353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229205
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229205
SCANS=17722
44.049927	395.03009
44.980339	143.717758
56.049618	1543.885132
69.034523	117.214493
78.046982	94.165581
83.060448	101.668846
86.060036	1093.510498
91.054207	4473.98584
106.064621	118.421593
107.049713	137.969925
109.010704	1185.105103
111.026054	1303.53772
115.054291	2491.864502
116.048691	146.619934
117.056992	194.342392
119.073639	181.556885
120.08049	228.682968
130.064789	225.440216
132.068466	538.150391
134.018677	357.776093
135.026901	1042.108887
137.00473	2453.250977
139.001343	104.044205
139.022537	303.838287
142.049774	117.804344
142.065475	189.337692
144.065262	153.200363
144.080215	292.06015
145.076324	1254.160522
145.086517	198.864502
147.093857	362.405426
149.041412	74.053619
151.021835	201.645294
155.015717	441.566315
155.058365	117.335869
156.06842	210.92572
157.076096	894.26416
158.069977	978.309326
159.090714	499.959015
169.03302	237.54747
170.070129	294.754395
171.077744	94.92572
172.08667	401.684631
174.090714	740.812683
181.032104	2441.578369
183.079391	223.836243
184.087677	873.335876
185.081329	61.720997
186.102478	441.932678
187.125641	75.610512
188.104187	259.492035
188.118683	1661.727295
197.094009	234.157974
198.091446	233.286957
198.102982	640.125
199.09697	1142.679321
201.113556	1027.029053
210.100281	100.902176
211.095978	868.397461
212.117294	233.216309
213.114136	5384.96582
219.123108	92.0
222.10675	83.946381
223.098007	550.25946
225.113953	377.633728
228.119827	104.634056
237.105804	120.992096
237.1138	438.159119
239.128418	1171.099365
239.139725	98.754684
244.120117	101.272827
254.139862	162.132614
255.123978	72.52681
313.148682	159.230438
329.173981	161.659424
341.10614	86.897461
354.128479	89.356522
355.109619	433.756165
355.122314	10203.765625
355.148895	87.941666
357.133972	64.468475
367.122253	5431.452148
369.138123	1205.998047
381.13797	388.839142
393.137817	6863.72168
405.136017	512.636536
408.1492	1089.893555
410.165314	28922.226562
422.165894	256.848541
423.149506	4945.605469
440.175934	74283.296875
440.201691	1491.960083
440.640137	13.424275
441.691589	19.629349
441.923553	18.83913
442.218323	34.370651
442.25708	16.848551
442.657684	50.512684
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229206
PEPMASS=290.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Nonyldeoxynojirimycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3
INCHIAUX=FTSCEGKYKXESFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229206
SCANS=17723
35.999077	61.105721
37.007805	200.138962
39.023155	803.83606
41.038738	1638.355347
42.033993	362.750977
43.018375	200.414551
43.054314	2276.492432
43.060143	49.239719
44.049854	653.596252
53.038589	321.949127
54.034492	125.760902
55.017578	75.862587
55.054333	491.020233
56.049282	344.117279
57.069962	1876.947144
58.065399	731.828796
60.044594	831.487
65.038918	227.824524
67.042229	207.217636
68.04924	1159.098267
69.033447	1226.995239
70.064812	214.951645
71.049644	353.253998
71.085564	549.581848
72.044998	234.140137
72.081612	260.678589
73.028831	150.398819
74.059814	268.581238
80.049362	2016.63269
81.033516	153.132736
81.05677	157.515915
82.064842	2150.406982
82.070251	37.850464
83.048439	118.691765
84.044388	475.092194
85.027061	137.386856
85.101524	100.040268
86.059532	721.047363
92.049347	286.538116
94.0653	112.444092
96.04335	306.10788
98.059319	309.261383
99.044418	188.987991
100.075905	871.276123
102.054504	569.992737
110.059975	1227.425049
112.076485	402.48233
116.06987	442.541656
128.070694	1101.925293
142.087845	146.461182
146.081848	671.799927
154.158249	69.531502
156.175247	1214.724243
160.09761	97.711578
164.091888	611.553345
170.189499	457.587311
182.191544	217.894287
186.184448	638.424316
194.189377	279.72702
196.203598	55.329018
198.1866	32.04565
206.18988	63.234821
208.206512	321.947906
212.201935	613.588867
216.196671	128.234146
222.179001	100.935539
224.19455	47.573864
224.202164	453.28067
226.22052	89.184608
228.195862	2303.104492
236.201111	394.150848
254.211151	1661.007446
272.222015	3228.031006
272.234009	144.990784
290.23288	8277.979492
290.250244	31.023251
290.262726	35.946995
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229207
PEPMASS=357.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ketohexokinase inhibitor 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCN1c1nc(C(F)(F)F)cc(N2CC3C(CC(=O)O)C3C2)n1
INCHI=InChI=1S/C16H19F3N4O2/c1-8-2-3-23(8)15-20-12(16(17,18)19)5-13(21-15)22-6-10-9(4-14(24)25)11(10)7-22/h5,8-11H,2-4,6-7H2,1H3,(H,24,25)
INCHIAUX=MDUYWDNWFXSMJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229207
SCANS=17724
39.022541	86.177162
41.039726	98.343575
43.018013	780.662292
43.029205	143.993118
51.023079	100.567696
53.038589	2970.791748
53.044212	70.924103
55.018284	68.801483
55.028809	228.454559
55.054241	1709.216431
57.033474	1630.091797
65.038696	744.389221
67.054512	281.839966
69.044579	78.0131
69.069588	505.595581
69.076637	67.273125
70.066032	77.226646
71.048363	146.161148
72.054947	68.499046
77.038574	1433.028076
78.032974	108.733871
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80.049767	624.56543
81.033386	4458.62793
81.041351	83.694756
81.06855	313.716248
81.074417	74.517136
83.049095	1390.371826
90.014725	91.500557
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94.065369	680.633118
95.048294	174.657822
96.080681	66.630783
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99.044426	331.603149
102.015617	105.860039
105.044548	60.598804
106.065582	869.36969
107.049133	1089.658936
107.059723	297.165039
108.08094	68.860039
117.025734	96.020821
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124.07563	78.291199
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157.063034	95.238152
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161.051804	60.895798
162.027039	523.309509
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168.038055	159.174301
170.051147	81.144394
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173.071823	157.606705
174.027679	444.661316
176.044083	288.023438
179.054245	205.807449
181.059067	80.955284
183.046722	191.829422
187.03566	159.50177
188.042587	165.3992
189.03804	109.363922
189.059143	88.561104
190.05423	54.392612
191.054016	3039.154053
192.037445	68.860214
194.052139	71.375854
201.050659	85.332611
201.064743	71.163742
202.057083	55.190216
203.054092	2168.071289
205.068802	240.569611
206.051071	70.97187
208.068222	88.716057
213.061279	101.067627
214.059967	56.109085
215.054199	241.015762
217.035034	264.790039
217.069199	1562.18396
226.057648	68.2752
227.059326	67.963112
228.074234	342.62326
229.069763	347.574799
233.099777	235.602859
241.069351	306.823883
242.08931	77.919746
243.047836	132.470764
243.084808	826.142822
244.052292	84.037613
245.102661	193.694672
253.07074	91.284363
254.088699	66.63414
255.084717	6147.51123
255.103714	80.275719
257.101471	213.098633
259.116669	198.994827
268.068878	174.057602
269.100677	1285.566406
283.116669	283.960175
285.098114	137.357056
288.094452	70.305588
296.137909	88.143181
297.095428	858.202576
297.131622	894.237854
297.145386	53.923615
298.141205	130.170822
303.105713	1743.221924
304.102203	58.06435
311.144409	92.611526
315.083099	77.609993
315.10614	47353.683594
315.127838	183.024002
316.123322	133.661957
317.108368	104.57917
329.114319	66.055725
329.125397	109.862274
339.140076	84.024193
357.153687	12871.109375
357.1763	187.060791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229208
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229208
SCANS=17725
41.039276	32.269897
55.017826	31.734777
55.029602	459.434174
55.05476	216.953171
59.049183	659.860718
65.037682	65.236214
67.054085	582.036438
70.065132	4986.513672
70.074959	131.610489
71.048737	118.24086
77.038429	2754.194092
77.048347	58.37344
79.055199	682.169006
79.068321	25.48123
81.069809	1412.197998
83.049896	103.08062
91.054237	3108.940918
93.061913	25.543236
93.069809	17377.259766
93.0802	192.038757
93.470528	32.455711
93.699287	17.884579
94.040756	62.503696
94.087448	27.437376
95.048798	8820.587891
95.054611	89.723434
95.062645	91.086205
95.0858	84.696892
97.064568	34.439102
97.076004	21481.835938
97.086487	215.733978
97.092613	47.318825
98.072334	162.568481
103.053856	58.084831
105.043495	52.143253
105.069397	1022.168579
105.074844	95.998116
107.085594	4427.044922
107.094559	56.375313
109.06472	2266.441406
109.100815	297.65976
109.111687	60.083496
123.081032	83.082039
123.117523	233.59108
127.087372	300.084778
131.084351	116.338478
133.100845	1302.658569
151.112	5611.003906
154.097717	11224.621094
154.113937	23.257076
154.915848	22.301441
155.096497	162.137115
155.348083	19.765127
304.196411	21.285606
304.203522	217.236969
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229210
PEPMASS=349.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CBDivE_015770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1
INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)
INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229210
SCANS=17727
55.017612	1667.647705
57.033401	515.377686
68.024887	149.971771
69.033516	1888.926636
77.038452	12494.331055
79.054276	1259.102051
85.050819	4767.812988
95.048973	657.944763
97.02832	5212.15625
105.033356	33696.292969
105.044296	802.320923
113.04557	90435.054688
114.0429	1503.577759
123.04393	378.25177
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229213
PEPMASS=396.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229213
SCANS=17730
39.023342	98.170479
41.039047	165.063919
53.03846	183.609467
57.033173	52.325817
65.038376	976.850159
67.055511	58.992004
69.033623	228.717316
77.038795	346.489288
79.054321	2766.866211
81.06971	6470.296387
82.039742	329.7771
90.997391	77.003937
91.054008	28994.757812
91.064926	255.81987
91.3312	12.028974
91.719162	24.367567
92.181519	17.591127
94.040375	78.911453
97.065681	185.073547
109.051292	701.102356
109.06469	2632.830322
110.034721	5813.902344
110.0467	34.571274
111.04068	109.666061
115.052696	73.249687
127.075691	106.445312
128.04422	59.202812
129.06958	109.907448
134.046265	338.506744
135.021301	73.920448
135.030212	16687.412109
135.03772	14.885046
135.053268	49.001747
135.198044	26.737236
136.027344	318.865295
136.249481	54.729935
151.964294	51.780907
152.029633	16.618294
152.046677	172.395706
152.056686	53449.347656
152.071716	538.252441
152.734085	22.86359
152.919312	24.530771
152.984344	48.278534
153.040588	741.065063
153.054245	963.703247
153.127975	16.545176
153.139252	22.537468
153.290878	22.860743
153.296326	10.1034
165.070938	55.268341
166.080414	16.145716
179.087936	28.713617
181.101135	115.016907
182.106155	69.747429
197.097626	70.084785
260.115143	281.225281
278.123657	87.643349
396.168457	499.945129
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229214
PEPMASS=484.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229214
SCANS=17731
43.018143	163.235489
55.017464	132.293533
57.033054	421.899689
61.028763	165.788589
73.028893	202.873932
84.985245	77.033485
85.992577	97.128365
89.040283	327.816772
90.045921	1762.44812
96.043007	276.716095
113.00412	287.357056
122.020432	76.761429
124.037743	219.367325
140.999207	673.706238
143.05986	89.593712
168.96489	52346.855469
168.981781	401.664001
169.061142	56.552704
169.851761	35.631748
169.925461	52.708275
170.180237	49.693047
170.953568	86.320297
170.962616	21135.566406
170.975128	244.027527
170.992126	27.999655
183.008438	77.941177
183.021271	12057.003906
183.032562	132.227661
215.095016	26.744286
230.039093	256.885651
272.054932	14.048439
272.060883	2626.746826
351.964691	158.412567
351.986908	45495.742188
352.010162	383.661743
352.542328	63.641411
353.093536	22.742287
353.171204	15.780849
353.984772	21530.636719
354.404694	19.86718
354.986237	154.587433
355.151062	24.62779
355.247864	18.326176
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229215
PEPMASS=506.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229215
SCANS=17732
205.002426	1057.475586
373.968048	3905.765625
375.966888	2093.382812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229216
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229216
SCANS=17733
39.023376	246.68576
41.038811	287.665161
43.054787	63.341393
44.049652	987.825745
56.049561	2231.068115
58.065269	277.315399
67.029625	128.685349
68.049553	200.197449
71.999931	53.078953
74.060562	609.76825
77.039169	114.167328
78.034363	81.539963
79.055298	83.761566
80.049065	57.354446
82.039635	412.572479
84.080894	385.347931
89.014343	48.465088
90.009956	613.341248
91.054947	85.317924
92.024155	51.579266
94.039459	70.859879
95.048691	79.618629
102.054825	432.244171
105.01004	100.936646
105.033661	151.189713
105.043724	148.715622
107.049301	1609.832764
107.057602	62.10981
107.061661	143.363876
108.043602	255.010818
112.031509	51.343704
117.009598	283.853333
118.004921	109.761162
119.036018	470.857056
121.050583	146.27417
121.064369	322.178528
125.071922	61.524433
131.035324	466.685394
132.055466	680.655579
134.057663	71.428177
134.071045	1040.608032
135.019836	69.888908
135.054291	764.196106
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136.061874	3384.137695
137.014145	62.079422
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141.009338	364.561676
148.061661	1616.489868
149.012009	136.120605
149.082245	1299.851685
150.08728	82.644096
152.082245	83.550865
153.010162	1079.974487
159.020386	57.591858
159.066528	9437.004883
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161.08371	52.757282
163.031418	70.660561
166.041122	130.643112
167.025574	73.064484
167.091995	63.914577
170.034225	52.336121
171.022385	257.687653
176.062592	69.385681
176.080673	182.348312
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176.107956	772.944763
176.11792	55.772053
177.069199	49.029366
177.077454	177.145737
177.088074	335.330536
177.105453	182.265305
178.0401	107.278419
184.052063	57.028618
190.108551	110.696281
192.087891	210.030746
196.052399	706.527771
206.091278	78.270164
206.103592	14240.436523
206.123718	77.26329
207.09993	90.253708
211.052231	208.849243
212.035645	135.681122
214.06337	1542.734375
222.101715	48.528164
228.058365	49.622822
240.065369	1599.620117
242.056961	126.443222
248.15155	48.094971
252.064545	304.488434
254.095276	300.029449
270.043274	147.713806
270.075195	60554.589844
270.095551	580.548584
270.55249	85.841911
270.563141	71.852371
271.066406	152.20813
271.086884	156.226471
272.072784	150.41304
282.110992	76.781197
288.087036	318.322174
300.097137	227.759369
312.122009	1656.706421
313.08902	53.594681
313.104401	75.238892
313.117371	9667.408203
341.112457	3449.672119
341.123413	116.409966
342.145599	230.239761
343.150238	125.845764
345.988251	50.334995
346.071838	54.355202
346.106873	38375.25
346.12738	287.527496
347.094971	57.653061
347.131042	51.251244
363.129944	52.212894
364.118225	6269.808105
383.163391	69.997665
388.155457	50.78838
389.148895	3642.28418
435.154785	3014.245117
477.20163	8588.149414
477.229187	58.624302
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229217
PEPMASS=499.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229217
SCANS=17734
292.056854	732.982239
386.099396	129.424026
457.135681	62.952694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229218
PEPMASS=470.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229218
SCANS=17735
38.012566	43.600494
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42.0341	92.719688
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154.122513	3283.0
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236.176849	71.658577
236.182541	51.043461
237.17659	27.281734
240.158432	173.91098
240.196121	691.862366
241.47879	32.942318
268.13623	47.671989
268.190674	16363.149414
268.201782	79.317497
268.21167	91.350929
269.545563	22.758657
270.203186	55.724937
296.111786	32.384136
297.1203	72.586327
339.167877	1241.220703
339.179565	37.997768
339.189423	36.92041
340.165894	23.998768
470.262146	4748.212402
470.281342	35.672791
470.291931	77.604042
471.299194	22.465261
472.276611	59.936428
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229219
PEPMASS=571.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NALDEMEDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(NC(=O)C1=C(O)C2Oc3c4c(ccc3O)CC3N(CC5CC5)CCC42C3(O)C1)c1nc(-c2ccccc2)no1
INCHI=InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)
INCHIAUX=AXQACEQYCPKDMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229219
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229219
SCANS=17736
53.039631	78.06237
55.054291	894.414856
56.051022	55.670353
98.096123	44.387047
181.067383	42.948456
213.081192	22.380728
214.086136	21.963331
253.051041	29.431543
267.124969	377.572693
267.132599	62.014751
282.148407	38.272057
282.152039	62.158936
296.091095	142.834335
296.102417	53.741062
308.091583	23.851723
308.128357	29.993288
322.144897	45.502739
324.152679	37.732597
324.160553	31.174213
342.173431	19.402542
343.174591	42.627213
350.138916	1972.374268
350.165924	38.766068
352.139923	49.078011
368.14978	5931.033203
368.168213	72.636841
368.175262	21.473534
369.184509	28.813234
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229220
PEPMASS=560.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Epertinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC#CC(=NOCC1COCCN1)c1cc2c(cc1)ncnc2Nc1cc(Cl)c(OCc2cc(F)ccc2)cc1
INCHI=InChI=1S/C30H27ClFN5O3/c1-2-4-27(37-40-18-24-17-38-12-11-33-24)21-7-9-28-25(14-21)30(35-19-34-28)36-23-8-10-29(26(31)15-23)39-16-20-5-3-6-22(32)13-20/h3,5-10,13-15,19,24,33H,11-12,16-18H2,1H3,(H,34,35,36)
INCHIAUX=IBCIAMOTBDGBJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229220
SCANS=17737
65.084549	11.0
72.043915	96.0
86.06044	248.0
100.074707	271.0
109.043571	76.0
143.016647	133.0
167.105148	106.0
179.058899	104.0
269.077118	22.0
271.036102	87.0
271.050781	301.588226
271.098175	93.0
273.04892	66.0
293.037781	87.0
298.092468	63.0
305.061066	212.0
307.055878	61.0
307.108185	38.0
308.394897	41.0
322.094543	50.0
333.043854	13.0
334.056427	24.0
334.07077	108.0
337.074463	85.0
354.074493	27.0
361.089478	70.0
362.61618	11.0
378.081573	68.0
380.017181	26.0
380.081482	97.0
431.122406	181.0
432.100098	64.0
443.106323	153.0
443.139374	106.0
445.12204	65.0
461.112091	97.0
463.124359	100.0
464.109711	175.320007
505.235199	71.0
560.190002	56.0
1209.130127	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229221
PEPMASS=483.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain Inhibitor XII [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
INCHI=InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
INCHIAUX=PLVWMBFPIAQRHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229221
SCANS=17738
43.056026	20.356602
48.788101	10.095399
52.931934	14.450308
55.054798	24.93152
65.038719	255.392105
69.069786	22.066584
70.065125	57.633408
71.0457	10.340765
72.080414	296.918884
80.049377	16.572363
82.064995	21.360331
83.050674	11.666025
84.081604	23.134483
86.095863	179.055008
89.481522	11.224854
90.941483	11.433059
90.965607	13.887641
91.03019	17.91452
91.041367	38.764839
91.054016	20828.787109
91.060532	57.504269
91.065224	187.507446
91.070175	24.120995
91.146149	10.87542
92.003319	13.070176
92.049187	380.60556
95.049995	14.530816
100.075684	121.24704
102.090996	11.749719
103.093002	11.871505
105.033432	14.223441
107.059708	199.255325
109.076195	1113.692627
109.084076	65.712532
110.059914	25.484325
110.072678	14.4503
112.076096	24.143608
117.072433	16.867149
119.060623	16.391504
120.044991	26.497879
120.078827	15.832568
128.069824	178.773834
135.055984	476.635376
141.106094	19.772457
147.053452	26.321646
149.072006	15.242841
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156.06662	14.677763
157.102921	17.053162
162.128601	86.964317
164.071609	15.461402
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167.151459	40.990395
167.155914	15.167008
168.138245	20.214861
174.127014	24.329227
176.131866	13.698676
176.143967	1737.271118
176.155945	16.160175
177.137222	10.299685
177.154144	19.10487
182.081329	15.453453
182.098068	14.24365
190.123718	57.260281
191.119415	20.692865
192.137619	26.343187
195.148193	37.590717
196.133652	27.741991
199.117035	86.349777
199.123566	819.895935
211.144287	20.874943
218.113937	62.525097
218.118179	32.056973
218.129181	19.634783
223.144318	27.020901
224.126877	92.835976
225.094467	17.144297
225.102798	95.164612
228.111435	15.718375
235.124313	13.256163
236.139694	192.669632
241.154327	31.49094
246.122345	86.644157
255.112991	34.590157
257.127777	11.359466
257.202393	21.258064
264.133759	18.53224
267.134583	20.899595
268.164856	11.12082
271.186096	17.533319
273.137146	14.298976
285.194702	22.732109
308.172882	16.325243
309.161102	22.867121
313.190186	35.913601
314.184418	11.296586
326.185394	56.466686
331.200562	13.034206
375.201904	19.20783
421.256256	20.786701
439.27298	19.227488
440.274628	23.941423
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229222
PEPMASS=480.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229222
SCANS=17739
57.070137	1108.820923
65.038666	2055.536865
79.054413	485.99649
81.070053	1314.866699
85.065056	398.626465
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91.054512	112203.21875
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91.151169	19.64048
91.162544	46.414272
91.200035	27.494352
91.325195	16.740545
91.331184	303.116699
91.337173	222.846405
91.55455	20.806974
91.632713	20.806974
91.701942	17.229755
91.755127	34.91555
91.781151	28.841545
91.83773	26.010363
91.842247	12.295568
91.92392	18.51009
91.935066	22.292938
92.167221	17.310341
92.193153	25.023169
92.567024	38.372475
92.627731	36.889256
107.035873	109.146584
109.051125	350.86795
109.065201	698.705566
110.035194	1751.228149
110.046776	78.631615
134.049377	203.49144
135.030319	6229.897949
135.043198	45.201576
136.025848	78.643677
152.056595	34982.238281
152.069611	266.021545
153.040161	595.234375
153.302155	17.688231
153.520844	28.24124
165.070175	107.232933
181.101517	179.326569
242.105469	99.103348
378.158203	119.510727
480.223663	251.23938
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229223
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229223
SCANS=17740
91.053688	257.939636
174.038956	288.713104
264.087341	183.721375
366.154205	134.804596
400.139343	511.647369
502.206238	773.050903
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229224
PEPMASS=354.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229224
SCANS=17741
31.427969	11.0
56.01767	11.0
115.435768	11.0
119.006638	11.0
196.984741	11.0
525.309692	11.0
618.251099	11.0
1020.815613	11.0
1061.088745	11.0
1093.876465	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229225
PEPMASS=372.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229225
SCANS=17742
42.03363	284.699463
50.015152	553.242249
51.023216	1052.995483
56.979168	211.567398
65.03894	193.259567
68.012764	1136.929932
74.0149	710.96875
75.022842	8460.199219
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104.049332	3318.802979
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105.044342	796.654968
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202.052353	217.439896
203.00116	164.197632
204.081573	146.817856
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213.032043	251.307831
214.006699	161.1996
214.015198	191.224045
214.023056	270.576508
214.042664	356591.40625
214.059601	18053.169922
214.167221	424.553833
214.466415	670.172119
214.475739	1022.016418
215.032211	230.534454
215.063751	164.963257
216.057098	281.023102
218.086563	150.903458
229.053207	403.353119
246.014084	3023.168457
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251.004944	325.203674
311.042511	483.964417
313.02063	125743.117188
313.04187	4546.098633
313.53299	147.820419
326.054138	189.354218
328.068146	202.384323
337.023254	155.132065
354.047272	78199.96875
354.06958	1302.30603
355.031097	379.492737
355.073517	142.877045
356.064758	236.603882
372.055176	260.587555
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229226
PEPMASS=540.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Olacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)
INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229226
SCANS=17743
37.999969	79.534645
39.023376	571.562134
41.038509	1001.674255
43.019482	33.595989
43.053368	172.245819
51.022923	149.665039
53.038506	727.88678
54.972313	108.966454
55.039566	42.346909
55.054352	39929.378906
55.063072	489.485016
55.270046	68.914925
55.479961	19.400023
55.588562	16.431829
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55.734734	39.951565
57.070011	1409.754272
65.038521	125.487907
67.05423	4209.131348
69.069893	13486.740234
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69.081192	118.720627
69.622993	27.100235
77.038399	1419.260254
79.054138	86.416832
80.062492	180.27861
81.071022	97.778091
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91.052528	78.366898
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97.100937	23052.775391
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99.081421	109.632767
105.043762	109.365608
133.043594	55.621063
141.0	238.305054
160.055984	184.588623
161.041321	119.006416
183.055206	138.316833
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203.062988	381.732025
206.0578	57.772362
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233.072876	2824.366455
241.081177	60.991085
242.073608	152.619812
258.069427	451.506378
261.138611	270.680206
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273.137787	359.838379
285.100891	124.128654
286.12854	60.906765
286.144196	177.732971
287.118896	17770.015625
287.140594	36.561642
288.827454	15.585378
289.012543	26.331038
289.121429	205.834106
289.134552	10794.27832
289.146088	119.17942
290.040558	50.781746
290.123474	76.305496
291.710083	33.414845
298.13559	686.212402
299.118988	4398.699707
299.153748	91.249413
305.130249	224.560989
309.137268	132.780991
311.113342	52.671101
313.132385	285.47464
314.130371	511.56192
314.175232	27.714432
316.148285	92.515327
317.12561	98.339752
318.133057	85.174034
325.168091	251.168839
325.175964	35.41518
327.151062	5725.354004
327.189911	34.90485
328.156555	607.476013
341.164185	179.972168
341.172546	98.902557
355.217987	1962.163086
357.234009	932.80072
365.202484	1830.385742
369.199097	103.484695
382.230652	368.480225
383.196259	70.701126
383.21347	31766.308594
384.569489	19.361017
386.165283	24.184353
388.079559	104.710777
401.224182	807.068359
427.112885	1342.30481
444.139374	3881.182617
444.173981	35.624786
456.139435	332.801056
484.167603	80.877052
540.232056	9270.075195
540.255737	142.477692
542.211182	87.330147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229227
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229227
SCANS=17744
44.049107	215.934875
56.049572	698.437988
77.038643	435.378662
86.059944	412.157745
91.053787	2046.783813
105.069977	147.781143
109.010483	649.975281
111.026825	703.530579
115.054382	1378.446777
115.063034	107.502968
130.066116	178.567978
132.079025	77.420166
133.076675	210.425858
135.024918	309.397369
137.005524	384.053619
137.012039	104.869873
142.063751	105.136063
143.057892	111.283989
145.076263	1040.906616
147.090942	268.869873
151.0224	112.621231
156.065125	98.437843
157.077515	259.674377
158.070297	154.402374
159.092972	333.443787
169.077148	77.189323
170.072128	187.828232
171.089783	281.612396
175.097809	290.152344
181.03241	812.068115
184.086029	548.067932
186.101715	164.207001
187.097351	423.065826
188.118546	972.408081
198.089111	180.295731
198.101883	239.053375
199.097717	346.035217
201.112305	566.797302
211.096893	264.604462
212.118988	206.587372
213.114075	2253.571045
215.129181	95.781021
218.126099	22.905338
223.098648	207.094666
225.112213	88.118385
237.112579	196.615417
239.128021	336.637024
243.121246	588.938721
250.118652	128.757416
252.127609	101.041397
254.141998	125.165596
284.151978	103.402374
286.168915	108.52076
338.098633	343.627533
352.111511	172.568085
355.110565	453.115997
355.12323	4404.140625
357.116302	179.639145
367.121796	1752.892212
369.137421	821.654602
381.13678	230.636505
393.137665	3117.872314
405.141998	503.790955
408.145294	393.692535
410.164093	12659.147461
410.193146	88.616852
423.148773	1947.919556
440.174988	25466.429688
440.333679	16.053263
441.762268	54.354836
442.170441	831.461914
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229228
PEPMASS=540.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Olacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)
INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229228
SCANS=17745
39.023106	364.376312
40.94133	89.918861
41.038818	1026.260864
43.055172	265.09967
53.039047	378.254089
55.007229	62.566544
55.026089	56.380314
55.046944	232.113586
55.054714	34615.417969
55.062485	598.794434
55.270077	59.640602
55.274761	28.638002
55.583538	44.867783
55.624527	41.583622
55.842617	35.481041
57.070206	1316.044678
65.039078	340.66922
67.054398	4031.603027
69.069901	11068.423828
69.147331	36.699158
69.811073	16.026772
70.685616	14.94417
77.03849	1235.836182
79.054642	142.103333
80.061661	222.846146
83.086143	280.548798
85.101196	131.808899
93.070274	1007.220703
95.048576	100.50708
95.085609	14686.426758
95.097466	271.177917
97.056168	17.154079
97.101196	21916.828125
97.112625	147.76889
99.080803	89.138481
140.051651	220.565216
141.001022	248.474655
149.039612	157.986694
160.055954	111.602249
161.04126	126.327293
183.056473	178.78392
188.050278	1149.579468
203.061172	893.653931
205.07724	173.170944
216.04567	496.233917
217.079941	98.692436
218.056976	62.961704
230.048599	72.944519
230.074081	172.902863
231.056427	604.586792
233.072037	4250.918457
233.095016	66.949387
234.054245	293.700714
242.072342	73.864082
243.058121	90.786545
243.087509	58.016464
257.072479	145.05307
258.065521	193.049744
261.138794	254.691284
271.088959	601.732483
272.110504	268.776886
273.138489	307.637604
287.119476	17789.871094
287.1539	10.667449
289.134705	11831.727539
290.122284	152.588776
298.134674	484.469452
299.119537	5208.189453
305.127197	117.215195
309.139862	140.825394
313.134216	441.150635
313.170288	228.076965
314.121429	143.631866
325.170502	426.609161
326.136871	103.379333
327.150848	6155.217285
341.165344	257.816895
341.203491	38.466652
355.217255	1396.815918
356.724762	37.45153
357.224304	226.762436
357.235748	442.272186
363.154053	129.671143
365.202118	1684.613037
368.191681	129.30098
382.230713	495.963348
383.163605	39.643188
383.212982	32966.179688
385.197052	111.8769
401.223419	695.390808
427.113068	1652.654175
444.138	4284.064453
456.138428	375.929382
484.169617	84.457031
484.176849	110.909554
540.232422	9656.374023
540.278076	108.553452
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229229
PEPMASS=304.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229229
SCANS=17746
53.148113	11.953516
55.02948	392.698639
55.05442	113.419128
59.049381	364.466248
67.054787	296.129852
69.034164	99.016747
69.069588	81.317772
70.065269	1958.362549
70.620209	15.560914
77.038239	1021.098083
77.040909	133.143173
79.054413	354.486023
81.070061	411.571625
83.047737	114.909233
91.054672	1654.01001
91.06839	82.551704
93.07	7003.441895
93.080017	86.907333
94.333984	22.316252
95.049309	3336.555664
95.055405	67.955513
97.076271	9316.824219
98.074158	119.452126
105.069603	495.602203
107.085213	2053.643311
107.095627	77.08429
109.065132	769.3573
109.100494	191.03923
123.115646	129.014404
127.085854	109.869781
133.100357	683.589722
151.11145	2540.829834
154.097427	4174.015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229230
PEPMASS=326.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229230
SCANS=17747
27.781349	10.608171
115.281227	11.0
224.824814	10.608171
713.868835	10.391829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229231
PEPMASS=349.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CBDivE_015770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1
INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)
INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229231
SCANS=17748
22.980305	95.0
26.836336	89.0
28.026567	80.0
37.995434	27.0
38.01577	81.0
39.022686	422.0
41.039227	179.0
43.029816	274.0
44.568699	148.0
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49.007599	85.0
50.015472	58.0
50.590263	156.0
51.02351	79.0
55.01796	1137.0
55.810192	55.0
56.854603	115.0
57.033569	148.0
57.044243	216.0
59.009872	123.0
59.013493	148.0
69.007408	133.0
69.03318	824.0
69.760506	75.0
70.51815	29.0
71.013489	347.027649
72.016388	101.0
72.12439	35.0
77.038574	8114.0
77.044754	85.0
77.049431	283.0
77.792374	29.0
78.102982	30.0
78.936623	25.0
79.054764	1800.0
79.123718	71.0
82.242783	121.0
85.028313	204.0
85.050644	3542.0
85.058182	94.0
95.04837	230.0
95.053871	124.0
96.945099	67.0
97.028549	4293.560059
97.510368	74.0
101.129051	75.0
104.189102	94.0
104.987389	144.0
105.013138	76.0
105.019577	40.0
105.033653	24193.0
105.040504	110.0
105.045547	133.0
105.051773	77.0
105.603035	54.0
105.843658	27.0
105.879211	29.0
106.267426	24.0
106.337059	28.0
107.034622	137.0
107.480309	131.0
111.853485	76.0
112.488914	47.0
112.777283	75.0
112.793961	61.0
112.885719	74.0
113.045723	71762.0
113.057816	1157.0
113.350807	46.0
113.398598	23.0
113.452126	128.0
113.47541	87.0
113.618484	55.0
113.629524	45.0
113.731674	27.0
113.805382	47.0
113.81041	57.0
113.899231	36.0
113.910965	27.0
113.996468	48.0
114.042076	1464.197876
114.130661	40.0
114.28508	27.0
114.295151	38.0
114.369049	24.0
114.384163	25.0
114.427841	70.0
114.611046	41.0
114.706902	26.0
114.809532	45.0
115.016624	60.0
115.796127	46.0
116.186867	46.0
119.27301	44.0
120.474998	32.0
121.039375	83.0
123.038132	101.0
123.044655	626.0
124.187134	39.0
219.906555	25.0
237.076828	211.0
1046.324097	103.0
1054.886719	96.0
1059.022705	146.0
1105.193237	120.0
1140.113647	145.0
1191.532959	70.0
1250.548584	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229232
PEPMASS=371.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CBDivE_015770 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1
INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)
INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229232
SCANS=17749
95.046219	92.0
135.029236	875.588257
175.111572	93.0
214.920639	97.0
371.093048	126.983757
371.103394	206.016235
371.116058	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229233
PEPMASS=396.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229233
SCANS=17750
51.024296	26.174597
53.03883	223.217026
55.017506	79.158112
65.039009	774.240051
65.052742	28.272415
67.05394	97.11248
77.038582	126.862846
79.054184	1272.757202
79.062218	45.579735
81.06974	2943.931641
81.080505	24.724783
85.065422	44.046677
91.046356	66.751312
91.054222	11950.660156
91.064827	55.508179
93.068916	58.608978
107.035698	100.762321
107.050873	53.70974
109.05072	429.332947
109.065102	1273.937744
110.035248	2821.283203
110.500778	17.060234
111.032211	60.075844
121.102661	37.102676
127.075912	59.721855
134.045013	397.609406
135.029968	7941.426758
148.045715	44.532776
151.972443	53.424011
152.044449	46.175327
152.056656	22806.822266
152.070694	117.049782
152.077301	53.321327
152.139008	17.031931
152.168839	12.874502
152.206757	25.939077
152.817108	29.234074
152.924576	26.528605
153.04097	469.05423
153.053329	321.034363
153.723221	10.32563
155.085434	59.660175
181.101715	38.877346
396.168793	194.015656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229235
PEPMASS=506.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229235
SCANS=17752
205.003677	586.271423
373.967865	2638.236816
375.9664	1677.708618
375.999084	25.847284
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229236
PEPMASS=484.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229236
SCANS=17753
57.033619	181.143295
69.032387	65.012543
71.012566	157.726852
73.02726	140.800018
89.036789	101.927887
90.046631	631.888672
113.005203	112.724045
124.037193	193.25853
140.998306	306.043304
168.951385	116.251366
168.964722	17221.910156
168.9767	92.901581
169.064667	28.988281
170.962509	7054.912109
170.978745	141.494156
183.021179	4171.955566
183.037964	63.800575
196.0289	77.894325
230.038559	49.185493
255.036057	92.936775
272.059662	1126.171265
351.969879	95.192383
351.98642	13427.59082
351.998718	83.56147
352.006958	62.08065
352.975891	204.03241
353.984253	6905.417969
354.005737	111.438423
354.989655	55.87685
355.313538	61.318169
393.996338	13.165255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229237
PEPMASS=536.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maraviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)
INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229237
SCANS=17754
106.065536	800.976501
117.070023	758.317993
124.11145	256.803436
148.084213	458.869385
280.149872	934.624084
389.239685	936.351685
389.259552	79.244453
411.220947	98.820862
536.316956	1015.933655
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229238
PEPMASS=499.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229238
SCANS=17755
176.093826	303.781586
206.105209	115.892929
270.073059	68.794258
292.057892	747.660583
335.099945	66.801033
457.134369	156.461334
499.185364	147.956512
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229239
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229239
SCANS=17756
40.108311	36.471069
41.038773	123.162224
44.049484	699.639526
55.028412	42.105194
56.049946	794.098022
58.065006	72.379913
74.060097	301.152283
82.040764	161.169678
84.081802	130.735077
90.010719	283.970398
95.063065	31.118637
102.054932	173.081955
105.044044	100.655624
107.048576	530.693054
107.060333	189.213699
108.043747	63.118378
114.091331	29.207621
117.010254	96.636078
119.035896	210.917038
121.064507	205.245255
131.03569	133.033066
132.054672	360.047638
134.072021	242.725479
135.053894	132.547577
136.061371	931.752258
137.016251	23.707438
137.055908	39.076183
141.009552	126.5625
141.230057	27.412346
148.061691	567.86908
149.082855	593.814819
153.01001	237.220139
159.019119	76.026131
159.06662	3253.479492
160.282074	16.897169
161.080429	57.302071
168.732727	23.291121
171.020477	260.876587
176.093216	18018.464844
176.101883	25.911274
176.108582	148.110046
176.317001	21.690861
177.07608	66.09005
184.050735	58.437244
184.082504	19.461847
188.090118	19.053362
192.087997	14.193215
196.051422	259.994385
206.104141	6329.903809
206.120941	39.149906
207.098938	47.292469
214.063461	615.983337
240.064651	416.343719
243.060822	51.770058
252.065384	177.483749
260.067932	49.045292
270.075043	31401.941406
270.096527	207.757385
270.291809	25.967953
270.750763	30.236519
270.962524	15.762937
271.307556	14.093259
271.630463	25.053297
272.086914	60.506813
272.458893	15.360278
282.109741	60.752586
288.081299	106.345695
288.087189	185.818268
300.099823	264.211884
312.123535	656.679077
313.117493	4623.954102
313.132812	109.757256
313.147064	41.889854
314.111664	193.783493
314.128784	160.393311
341.112732	1639.760254
345.818512	14.599004
345.95459	23.971819
346.092957	80.715782
346.106354	18710.767578
346.130798	84.369301
346.556641	40.999435
346.665405	38.738255
347.094269	93.987534
347.129944	29.024445
364.117859	4115.938477
383.158722	71.807602
384.160339	35.238953
389.148773	2071.984375
435.15448	1243.238037
436.145508	39.609333
477.181091	46.46904
477.201599	3424.018555
477.221466	144.404968
478.209229	33.981739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229240
PEPMASS=470.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229240
SCANS=17757
28.834684	109.0
32.817715	122.0
41.039776	102.0
43.054325	316.0
43.958462	40.0
45.034264	151.0
53.038864	32.0
55.05397	1249.0
56.047455	113.0
56.317043	125.0
58.600376	149.0
67.054375	2772.0
68.138161	58.0
68.782722	11.0
70.065147	1764.0
70.071747	118.0
72.081718	99.0
74.217491	33.0
78.044701	12.0
80.700409	25.0
81.069061	1124.0
82.052032	26.0
82.064713	2190.841064
82.079071	40.0
82.894997	98.0
82.987968	14.0
83.040916	123.0
83.049492	2342.983398
83.05809	115.0
83.083862	105.0
84.044365	162.0
85.064987	2174.0
85.349579	73.0
91.054337	101.0
93.067604	164.0
94.041359	116.0
95.087563	116.0
96.057953	55.0
97.783516	149.0
100.075043	4280.0
100.922249	26.0
107.084976	486.0
108.901573	30.0
109.075378	150.0
109.101044	7245.459961
109.35112	27.0
109.694649	27.0
110.007416	22.0
110.882217	50.0
111.039391	28.0
111.266243	12.0
114.333778	136.0
114.532028	54.0
120.080551	57.0
121.096405	139.0
121.102066	308.0
121.234711	30.0
121.310814	11.0
121.849396	118.0
126.090584	350.0
126.112823	124.0
132.102386	481.0
136.075226	185.0
138.090637	107.0
138.124603	257.0
154.122101	1396.0
154.985703	40.0
155.553253	23.0
162.126633	68.0
166.088196	116.0
166.125763	213.0
166.159042	102.0
178.123489	130.0
178.159119	324.0
186.051529	85.0
190.159195	2103.561279
199.049789	102.0
203.077179	220.0
203.080887	323.0
206.152405	1449.0
206.781509	25.0
208.132019	244.0
208.147888	40.0
208.168854	4790.206543
208.186417	147.0
210.780121	11.0
211.069809	87.0
211.151962	73.0
218.152512	2344.0
218.246735	32.0
222.143463	85.0
229.058502	627.0
231.075378	82.0
236.165009	3230.597656
237.341476	44.0
237.782059	30.0
238.170151	365.0
240.197601	510.0
243.21109	125.0
267.622253	68.0
268.177521	96.0
268.190552	6944.342285
268.213531	157.0
268.347321	67.0
268.4039	11.0
268.550598	57.0
269.168671	67.0
269.947418	43.0
270.189819	158.037445
338.81424	51.0
339.155457	49.0
339.168274	584.0
470.262329	2061.596924
471.226135	42.0
472.140289	35.0
775.653992	64.0
822.470032	84.0
845.465149	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229241
PEPMASS=483.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain Inhibitor XII [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
INCHI=InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
INCHIAUX=PLVWMBFPIAQRHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229241
SCANS=17758
65.038422	16.669147
72.081024	13.005235
86.098022	19.242344
91.04406	18.927597
91.054169	1150.51355
91.062157	31.335733
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100.076996	18.954012
107.063187	13.499685
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135.057297	22.212206
176.143036	108.759422
199.12413	28.566204
218.118805	23.635809
237.164871	10.369293
246.118073	12.774775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229242
PEPMASS=502.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229242
SCANS=17759
91.054634	345.083679
174.037415	384.07074
264.086578	26.430286
366.156555	43.778351
400.138123	275.397217
502.207123	505.459656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229243
PEPMASS=480.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229243
SCANS=17760
43.733826	11.0
49.823498	11.0
51.1133	11.0
60.956055	11.0
65.039375	439.0
85.065422	111.0
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91.054314	9295.55957
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110.030479	95.0
110.03669	191.0
115.067162	130.0
116.994102	11.0
135.029587	588.113281
141.096741	11.0
152.057327	2207.855225
152.074402	108.0
152.869537	21.0
153.050339	122.563065
154.159714	50.0
166.93129	11.0
183.802521	11.0
193.081329	11.0
193.754089	11.0
265.893311	11.0
272.344849	11.0
278.412292	11.0
301.678711	11.0
303.722656	11.0
321.481934	20.0
362.235107	11.0
372.700165	11.0
392.022278	11.0
453.14563	11.0
609.583618	11.0
627.362915	11.0
725.108582	11.0
729.445862	11.0
758.402893	11.0
783.50354	11.0
819.733704	11.0
822.091675	11.0
914.356934	11.0
939.604675	11.0
1016.068787	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229244
PEPMASS=354.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229244
SCANS=17761
97.577065	11.0
129.009506	102.0
196.333588	11.0
214.03508	102.0
216.805908	48.0
255.657349	11.0
372.178833	11.0
377.433044	11.0
489.375366	11.0
548.411926	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229245
PEPMASS=394.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229245
SCANS=17762
78.043312	91.0
110.998016	92.0
214.04187	339.0
216.036499	105.0
273.335876	11.0
360.962799	11.0
856.313843	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229246
PEPMASS=372.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229246
SCANS=17763
68.013794	431.325531
75.023041	2283.721924
77.038498	8743.232422
77.944427	15.048544
84.974632	159.449783
84.984711	284.830872
86.99958	100.027863
93.033165	744.923706
98.9991	309.377808
104.049568	808.669312
108.004349	267.850464
109.010544	1502.400635
110.758568	80.988419
110.999664	21951.056641
111.011154	256.107635
112.996742	2046.706543
121.009964	247.805405
129.010162	3436.800049
131.00618	434.194885
133.012619	261.275208
134.018097	283.213989
138.010147	555.51239
139.005798	7802.310547
139.015305	86.926384
141.00322	1236.05896
142.971283	1632.739624
142.981674	71.117546
144.967682	248.722946
151.006668	349.898529
151.054474	455.212158
175.008698	133.881165
177.026337	44.302166
177.056412	349.110077
178.06575	628.487671
179.001831	806.803467
179.016068	78.641815
181.984055	237.054504
213.912338	86.396461
214.006088	97.412117
214.028976	160.146988
214.04216	90102.851562
214.153259	46.263229
214.361496	12.928378
214.409119	30.062504
214.467285	79.102623
214.476486	118.244881
214.743378	52.531567
214.915054	19.991714
215.032913	36.959232
215.059967	73.646782
215.099289	12.513555
215.191223	57.791164
215.26088	10.543191
215.449875	29.486349
215.943192	17.030436
217.04187	29.649418
217.328217	31.618044
229.051544	49.149223
230.059418	69.757858
246.014114	741.556519
248.012161	150.372528
251.006195	122.241867
313.019745	32129.445312
313.042725	119.961815
313.685028	30.857567
314.008148	71.26606
326.051636	106.987389
354.020813	73.030266
354.046387	18827.472656
354.071075	72.05088
354.087952	10.680666
354.975983	20.383482
355.031219	232.436829
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229247
PEPMASS=465.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain Inhibitor XII [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
INCHI=InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
INCHIAUX=PLVWMBFPIAQRHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229247
SCANS=17764
123.039879	33.490517
179.105255	64.55526
193.084549	65.383461
205.122208	24.3985
293.138641	51.69138
405.230621	61.603638
463.29129	63.846951
465.250519	72.76973
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229248
PEPMASS=440.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ziresovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2c(cc1)nc(N1CCS(=O)(=O)c3ccccc3C1)nc2NCC1(N)COC1
INCHI=InChI=1S/C22H25N5O3S/c1-15-6-7-18-17(10-15)20(24-12-22(23)13-30-14-22)26-21(25-18)27-8-9-31(28,29)19-5-3-2-4-16(19)11-27/h2-7,10H,8-9,11-14,23H2,1H3,(H,24,25,26)
INCHIAUX=GAAICKUTDBZCMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229248
SCANS=17765
42.034203	78.541191
44.049534	70.673508
56.049732	486.625977
58.028774	169.858658
58.065174	159.297516
65.038475	108.369736
68.049278	134.014008
69.044777	63.706852
77.039635	238.664047
86.059624	713.78833
86.072159	48.774914
91.054176	1921.398315
105.069328	85.729111
106.064209	138.912018
109.009163	424.636475
111.005379	67.12812
111.026527	228.209534
112.04525	44.357002
115.053108	920.079346
116.049408	174.425247
116.061523	979.660706
120.078979	120.997765
130.064316	229.127563
131.062225	114.634727
131.086121	126.14521
132.079086	165.628326
134.012039	48.684731
134.017731	147.66597
135.024017	195.661713
137.004684	820.230957
144.081467	173.816467
145.076019	734.491333
147.024994	69.218163
147.09259	62.515652
155.015305	87.268211
155.086304	36.492523
156.063248	77.180458
157.075729	219.888458
158.069534	177.768524
159.079575	260.5625
159.093872	169.976135
159.099747	84.972954
169.030304	86.875977
169.074875	64.597473
170.069778	34.629265
171.092865	176.465317
172.085297	192.539505
174.08902	504.111328
181.031158	855.561584
183.075272	77.151848
184.085846	375.261871
185.107895	63.800983
186.101776	327.168915
187.097092	281.935944
188.118347	1184.751709
197.092896	89.053047
198.088669	175.811859
198.099365	153.451981
199.09697	592.377625
201.113083	468.851929
211.097244	265.393158
213.113159	2237.864014
223.096725	257.722382
225.113052	332.707916
237.11319	531.711914
239.127731	289.937134
243.123184	339.639069
243.136322	34.946301
252.125397	96.573318
252.13858	73.141937
284.154449	50.817539
287.128723	63.766254
288.150299	46.156353
289.145599	79.647751
302.150055	91.518364
313.148315	99.028107
329.175385	140.842117
338.092072	233.520508
338.100037	105.715202
346.201202	39.368614
352.114594	153.212997
355.108337	161.893509
355.121735	4205.512695
367.121674	2419.856934
369.119354	117.991951
369.137329	580.73175
379.120483	50.229126
381.139557	158.80452
393.138245	3312.475586
395.14035	75.312958
405.13916	297.366882
408.148468	328.850922
409.14209	22.712269
409.16275	69.910088
410.138397	139.357986
410.164581	11509.994141
410.186707	96.253227
411.195282	42.279465
411.31311	30.507822
412.915375	19.915918
412.94397	11.847137
422.16391	165.3936
423.149628	2661.11084
440.050293	25.34527
440.158539	120.29969
440.175232	24979.701172
440.19873	163.886963
441.900574	21.424795
442.250183	18.453672
442.609009	12.243938
443.16983	94.680473
444.004517	17.778072
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229249
PEPMASS=540.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Olacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)
INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229249
SCANS=17766
39.022995	231.423996
42.61055	51.073933
55.054455	8478.65332
57.07056	327.846588
67.054375	1046.324341
69.069969	3044.57373
79.052895	92.970749
93.069214	408.083344
95.085754	3216.623779
97.101112	5134.166016
188.051254	197.40097
203.065292	210.823181
231.059113	186.53894
233.07225	792.347595
245.071442	102.080879
259.076904	130.186584
271.087891	111.814247
286.132629	142.764587
287.107056	29.10853
287.119049	3730.824951
289.134613	2613.299072
290.119476	72.016121
299.119385	805.209534
299.138733	44.829929
301.16629	135.233047
313.141266	99.989037
314.129639	150.501968
327.15097	1534.355469
355.218353	469.459747
358.238525	63.332317
365.203064	604.651367
382.230713	110.974022
383.212769	7135.063477
401.223297	218.581726
427.111847	466.990692
429.108795	21.26062
444.139313	1420.797363
444.161255	119.773224
444.225555	31.257423
446.128418	58.681118
456.134308	64.091095
540.232483	2686.373291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229251
PEPMASS=304.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Vildagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
INCHI=InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2
INCHIAUX=SYOKIDBDQMKNDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229251
SCANS=17768
23.141655	12.0
23.362801	11.0
26.465736	11.0
28.935074	11.0
32.070667	11.0
32.534843	11.0
35.318977	11.0
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41.039711	123.0
43.01796	151.0
48.276905	100.0
52.722427	12.0
54.716122	183.0
55.029083	411.0
55.053841	339.0
57.921772	20.0
59.04924	912.0
61.068848	73.0
67.053886	518.0
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70.064919	2933.0
77.038742	2166.0
77.04467	65.0
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81.013847	112.0
81.069778	915.982361
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93.061447	68.0
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93.078117	132.0
93.082664	28.0
93.657845	37.0
93.84185	30.0
93.987968	24.0
94.125053	21.0
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95.004784	27.0
95.048553	5278.09082
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96.244202	49.0
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103.053871	77.0
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107.085541	2528.648438
107.096268	111.0
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109.06514	1786.0
109.101715	313.0
117.255753	20.0
121.802483	11.0
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127.086418	77.0
133.101013	587.18988
142.244461	11.0
151.111084	2715.0
151.934891	47.0
152.485184	13.0
152.51622	20.0
154.098145	5595.389648
154.263	70.0
154.530365	24.0
154.719803	39.0
154.97583	29.0
155.071655	33.0
155.09317	93.0
155.361252	11.0
155.958908	43.0
169.12384	55.0
179.429596	12.0
202.78978	11.0
209.20961	11.0
212.429581	11.0
230.440643	11.0
256.295502	11.0
272.92041	11.0
322.005737	11.0
351.877594	11.0
378.782715	11.0
383.086548	11.0
402.256744	11.0
448.935974	11.0
452.082916	11.0
453.406311	11.0
463.359528	11.0
481.092773	12.0
491.023499	11.0
499.467865	11.0
536.712524	11.0
548.948914	11.0
553.757935	11.0
739.311279	20.0
821.713074	124.0
840.375854	20.0
1054.009033	91.0
1125.212402	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229252
PEPMASS=349.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CBDivE_015770 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1
INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)
INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229252
SCANS=17769
23.192766	31.670248
39.022854	214.842651
41.03867	373.258057
43.01796	125.028374
43.303143	45.240608
45.033283	74.113937
51.02277	132.247604
55.017773	1055.842407
57.032951	159.635895
68.023796	62.652111
69.033562	872.426941
71.012558	727.282349
77.038445	6544.197266
77.983864	35.580975
79.054153	1084.361694
79.060783	13.747929
85.02787	50.555798
85.050865	3304.397217
85.058098	74.63282
86.047112	88.851791
95.049545	397.57312
95.056221	64.797592
97.028236	3857.426758
97.037811	60.995365
104.982452	68.69062
105.015289	32.606308
105.033417	21708.574219
105.045265	254.330338
105.910507	18.519665
112.036171	40.81815
113.037117	119.983788
113.045731	59089.617188
113.058456	434.691681
113.221947	25.310013
113.354507	16.820881
113.631081	21.646961
113.63913	39.621765
113.678032	28.625647
113.694389	19.672956
113.779961	45.611462
113.805099	35.932816
113.916176	27.28651
113.935425	13.980898
114.041473	652.412476
114.12384	24.714243
115.038643	209.590759
123.04393	786.624084
237.072189	212.012177
238.076736	91.439667
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229253
PEPMASS=371.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CBDivE_015770 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)n(C2OC(COC(=O)c3ccccc3)C(O)C2O)nc1
INCHI=InChI=1S/C15H16N4O6/c16-10-6-17-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-4-2-1-3-5-8/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23)
INCHIAUX=JXXIHCTVRGEYLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229253
SCANS=17770
135.027283	713.0
171.277344	11.0
214.915955	128.0
371.095703	451.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229254
PEPMASS=396.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229254
SCANS=17771
30.035585	17.323906
37.531727	11.379155
41.358959	30.574547
43.030041	45.100399
53.038925	163.461029
56.966499	50.900955
65.03833	422.973572
65.570412	16.209919
79.053947	1193.811768
81.069679	2293.258545
81.07753	40.499012
81.089134	75.765694
90.966255	29.381876
91.054131	9800.404297
91.065315	65.701546
92.037231	43.963665
92.810112	21.223717
93.007347	56.179676
109.050934	448.274292
109.064865	1068.591919
110.034721	2184.008057
127.073349	19.080221
134.045868	182.01973
135.024704	31.593702
135.030273	6050.113281
152.016937	17.389284
152.05687	18347.216797
152.070938	188.834106
152.207474	19.485569
152.415375	10.395891
152.692154	25.593218
153.002838	16.788357
153.040207	258.94632
153.053619	357.370728
153.919128	22.43729
155.084045	58.893631
161.991943	25.22167
164.046021	64.362305
165.423325	18.598366
239.00415	36.095428
260.113098	74.168999
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229255
PEPMASS=418.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H21N5O4/c1-11-13(9-29-16(27)7-12-5-3-2-4-6-12)15(26)8-14(11)25-10-22-17-18(25)23-20(21)24-19(17)28/h2-6,10,13-15,26H,1,7-9H2,(H3,21,23,24,28)
INCHIAUX=WWOFWXXAFDTFAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229255
SCANS=17772
21.500559	11.0
25.390938	11.0
31.98889	11.0
35.964077	11.0
44.436615	11.0
63.846581	11.0
79.166954	11.0
82.53923	11.0
96.262695	11.0
126.259148	11.0
127.9235	11.0
129.920792	11.0
136.26207	11.0
174.040695	131.0
174.905777	11.0
201.583817	11.0
245.400726	11.0
270.280273	11.0
274.937592	11.0
279.760773	11.0
282.08786	114.0
282.246155	11.0
286.398682	11.0
312.516815	11.0
313.895508	11.0
327.189667	11.0
413.970764	11.0
418.143768	150.0
449.002533	11.0
503.618347	11.0
505.142151	11.0
508.281616	11.0
568.640259	11.0
582.081848	11.0
583.052307	11.0
615.780212	11.0
648.889526	11.0
668.397888	11.0
691.363159	11.0
720.278015	11.0
773.904907	11.0
823.541992	11.0
917.826721	11.0
926.77478	11.0
965.225037	11.0
965.244568	11.0
971.715942	11.0
1021.653076	11.0
1036.323975	11.0
1065.323242	11.0
1068.83252	11.0
1180.115112	11.0
1181.237671	11.0
1247.056763	11.0
1247.123291	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229256
PEPMASS=484.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229256
SCANS=17773
23.664391	10.54738
32.170361	10.54738
55.01807	104.220734
61.028351	191.12709
71.014725	118.526199
73.029541	111.715721
85.027946	223.790405
89.038681	257.894104
90.046806	710.273132
96.044006	92.284279
123.974373	97.580818
140.998352	281.066864
159.009949	60.936455
168.964279	21622.226562
168.984085	190.222717
169.788498	21.400223
169.9785	64.558525
170.96257	8577.134766
170.973053	82.306572
183.021042	4195.699707
183.031082	163.565552
185.018356	84.021179
230.037888	76.831657
255.034439	131.01004
272.059387	1408.137207
273.068237	146.844391
351.986481	15591.34668
353.176727	44.484947
353.957703	53.7369
353.984161	9299.023438
353.997223	206.562027
354.008636	112.094757
354.016022	146.012253
1157.670044	10.54738
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229257
PEPMASS=506.011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(SCc1ccccc1Br)n2
INCHI=InChI=1S/C17H18BrN5O5S/c18-8-4-2-1-3-7(8)6-29-17-20-10-13(21-16(19)22-14(10)27)23(17)15-12(26)11(25)9(5-24)28-15/h1-4,9,11-12,15,24-26H,5-6H2,(H3,19,21,22,27)
INCHIAUX=XOBSYPQOVFJWKI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229257
SCANS=17774
168.036926	10.409664
373.967712	1988.336914
375.96463	1578.221802
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229258
PEPMASS=536.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maraviroc [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
INCHI=InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)
INCHIAUX=GSNHKUDZZFZSJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229258
SCANS=17775
43.981308	10.466088
106.064751	618.299561
110.097183	43.675823
117.069687	1090.991211
119.067154	51.649113
124.111435	265.256775
148.083511	176.278152
274.101288	146.369858
280.150208	751.800781
389.237518	641.638489
411.219452	73.008156
536.320923	686.663025
615.328186	11.201161
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229259
PEPMASS=499.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229259
SCANS=17776
176.092575	209.489502
206.102753	54.345737
292.05722	960.660828
335.09848	104.52076
363.094543	66.73893
386.096039	85.208237
457.133392	33.150166
499.18396	250.937241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229260
PEPMASS=477.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TENOFOVIR ALAFENAMIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
INCHI=InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)
INCHIAUX=LDEKQSIMHVQZJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229260
SCANS=17777
21.666924	11.0
28.510838	11.0
35.113926	11.0
36.459316	11.0
41.038704	101.0
42.350983	11.0
48.172199	11.0
51.936214	11.0
58.434502	11.0
71.279808	11.0
72.221718	12.0
79.055199	102.0
101.035782	11.0
106.005196	144.0
107.273506	11.0
109.201607	11.0
111.743774	20.0
119.593872	11.0
127.959038	11.0
130.271912	11.0
134.383865	11.0
135.054718	59.0
135.55896	11.0
137.994568	25.0
150.43631	11.0
163.025711	11.0
176.093353	370.0
183.381073	11.0
185.351578	11.0
186.980225	11.0
196.760681	11.0
203.219421	11.0
204.511124	11.0
206.102173	171.0
214.062576	71.0
216.97699	11.0
245.007217	11.0
247.620056	11.0
251.400909	11.0
270.074127	1214.0
270.089233	130.0
272.194397	11.0
290.956482	11.0
299.385956	21.0
304.670288	11.0
307.935822	11.0
311.551331	11.0
312.083832	20.0
312.122681	73.0
312.131012	79.0
313.116852	202.0
319.485443	11.0
322.186127	11.0
323.066315	11.0
337.09317	11.0
346.104492	842.0
349.20752	11.0
351.641937	11.0
355.540344	11.0
359.960663	11.0
364.123535	104.0
389.147766	54.0
421.533752	11.0
442.067291	11.0
460.429596	20.0
477.18045	90.0
477.194183	115.0
478.368286	11.0
515.003113	11.0
530.993408	11.0
534.749451	11.0
548.478027	11.0
585.436401	11.0
603.958252	11.0
615.281433	20.0
662.757629	11.0
671.927063	11.0
702.84137	11.0
706.393433	11.0
712.417236	11.0
753.88501	11.0
754.933289	20.0
755.231079	11.0
755.438293	12.0
785.905396	11.0
790.826782	11.0
822.96521	11.0
844.715942	11.0
854.384216	11.0
881.572815	11.0
885.363464	11.0
901.154236	20.0
913.30249	11.0
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941.106873	11.0
950.525757	11.0
952.793274	11.0
976.303894	11.0
995.061096	11.0
1038.812988	11.0
1049.69458	11.0
1058.485596	11.0
1112.986206	11.0
1114.076294	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229261
PEPMASS=470.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-0812 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1COCCC1NC1CCC(C(=O)N2CCc3c(cc(C(F)(F)F)cn3)C2)(C(C)C)C1
INCHI=InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3
INCHIAUX=MTMDXAIUENDNDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229261
SCANS=17778
34.737457	58.336483
55.054569	517.75415
56.050701	75.244408
67.054237	2529.008789
67.062813	23.536346
68.050758	83.216644
70.065277	769.749695
70.775757	13.862685
79.054947	28.549011
81.070557	511.591492
81.076347	59.493557
82.064651	1557.968872
83.049149	2944.08374
83.056084	109.900528
83.879669	19.882835
85.064529	2298.500977
85.083885	59.891113
95.047417	149.077148
100.075989	3035.513428
100.09024	15.973751
107.085068	298.120819
109.101273	4905.98584
109.108589	161.069138
109.114296	145.713333
110.16349	12.701635
115.077156	66.171379
121.100716	228.885925
126.09082	445.23642
132.102402	110.31794
138.127228	259.846283
154.122467	803.493225
154.127975	52.219906
166.122818	192.381851
174.051834	77.587135
178.123062	253.82251
178.157684	531.437195
190.158813	2076.468018
190.173096	37.050274
203.079071	353.151276
206.122467	31.916405
206.154053	986.244751
206.162552	88.044495
208.169388	3597.843506
208.181839	114.627426
218.147614	16.809681
218.154205	2261.960449
229.057571	228.488327
229.063965	123.005035
231.076324	113.169525
236.164841	1980.281006
236.185593	83.67392
240.198914	174.370132
268.19046	7562.334961
268.206543	97.299797
269.186554	74.53492
270.201935	91.186676
297.120239	42.728516
339.157043	43.565292
339.169006	419.846039
470.262482	1291.975708
782.826294	10.18492
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229262
PEPMASS=483.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain Inhibitor XII [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
INCHI=InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
INCHIAUX=PLVWMBFPIAQRHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229262
SCANS=17779
65.038544	13.759554
72.081116	19.76236
91.054039	1418.978149
91.062035	43.48085
92.049881	34.276573
100.077995	10.629566
107.059761	20.100279
109.075958	50.105366
165.066315	14.045696
176.143906	96.540878
199.123856	49.968666
218.116791	11.47751
224.130157	11.605747
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229263
PEPMASS=502.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229263
SCANS=17780
91.055222	161.001236
174.038452	351.496918
264.083466	183.062729
366.154053	130.432419
400.137939	319.086334
502.206818	556.842468
502.231506	49.522457
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229264
PEPMASS=480.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CC(C)C)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C25H29N5O5/c1-14(2)9-21(32)35-19-11-18(30-13-27-22-23(30)28-25(26)29-24(22)33)15(3)17(19)12-34-20(31)10-16-7-5-4-6-8-16/h4-8,13-14,17-19H,3,9-12H2,1-2H3,(H3,26,28,29,33)
INCHIAUX=VBDGXHOXFXYQCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229264
SCANS=17781
57.070133	975.313354
63.023949	63.074055
65.038528	1457.832642
79.05378	122.618439
81.069748	855.973694
85.064613	393.494324
91.004799	43.13129
91.012726	100.080368
91.034332	117.035538
91.041656	206.788803
91.054192	77906.210938
91.065636	938.835266
91.130699	39.536842
91.176521	27.40897
91.331573	117.607178
91.337685	111.819794
91.654762	27.99666
91.79509	66.547722
91.844452	19.625961
91.916901	37.047585
92.153572	11.007339
92.529922	11.23571
92.889175	14.98597
92.914543	38.34679
93.072006	22.897963
98.15657	37.69392
109.051071	261.779541
109.064926	666.09729
110.035263	1533.595337
135.029907	4907.031738
135.046249	82.736893
152.056564	26588.583984
152.064667	106.612267
152.071899	158.363739
152.187393	25.967407
153.040909	253.406921
153.052124	194.906433
242.104156	169.136017
378.156342	72.249733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229265
PEPMASS=394.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229265
SCANS=17782
20.624107	11.0
21.669847	11.0
29.41012	11.0
35.667057	11.0
37.79137	11.0
41.760235	11.0
59.791767	11.0
60.547108	11.0
62.951183	11.0
101.059464	124.0
110.999565	83.0
116.00061	11.0
139.003784	73.0
175.521164	11.0
186.447983	11.0
189.28093	11.0
191.847992	11.0
197.651733	11.0
204.547058	11.0
214.042938	240.0
216.036423	93.0
224.622238	11.0
252.847351	11.0
257.977875	20.0
308.652832	11.0
327.746735	11.0
348.902374	11.0
396.265808	68.0
449.615112	11.0
461.819153	11.0
544.498047	11.0
606.585754	11.0
627.858459	11.0
643.491699	11.0
658.043457	11.0
668.43042	20.0
689.266907	11.0
706.076172	11.0
808.324585	11.0
833.95929	11.0
888.07605	11.0
917.693481	11.0
980.391174	11.0
1032.747437	11.0
1061.922119	11.0
1089.335327	11.0
1090.092285	11.0
1143.371582	11.0
1162.184692	11.0
1193.31665	11.0
1219.040527	11.0
1230.032593	11.0
1239.790649	11.0
1261.429688	11.0
1285.079468	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229266
PEPMASS=372.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229266
SCANS=17783
42.033062	54.164185
51.023308	336.580872
51.870968	45.351295
52.028469	46.292809
53.002563	138.070251
54.087219	58.555298
68.013268	433.959534
69.830841	74.400101
74.014694	313.783234
75.023186	2337.591553
77.0383	7409.395996
84.974182	159.16243
84.982788	42.486732
90.031898	146.58197
93.034157	195.98114
94.042404	130.654144
95.048889	417.959442
98.998337	266.655121
100.996315	136.158661
104.049812	902.454651
105.032585	163.614059
105.045143	407.703613
105.62281	37.288273
108.001572	285.443298
109.010178	1793.472534
109.024086	53.628792
110.829369	100.622498
110.926208	38.923332
110.999504	19456.857422
111.005348	234.774734
111.012314	121.138771
111.740456	29.455328
112.996094	1892.278442
116.048843	142.363464
121.009651	175.929199
121.03981	55.913761
126.010796	168.763168
129.009857	2730.513916
129.021393	119.69445
129.029816	55.285763
131.007812	260.317596
134.00563	57.503983
134.019073	232.925598
136.006531	45.351295
136.020691	93.919266
138.010468	476.448853
139.00563	7990.911621
140.001755	111.581871
140.149323	41.802814
141.002899	744.159668
142.971695	2256.944092
142.981293	60.09343
144.968628	351.373993
148.019653	73.994095
150.010162	147.924423
151.005188	188.919983
151.054779	484.287811
154.972977	112.353477
166.064941	52.352539
169.063705	85.343491
177.055603	244.682053
178.064346	925.71106
179.000427	458.143188
179.059738	85.0774
181.982895	115.173607
194.082077	40.575199
201.049866	241.168411
202.032516	65.824135
202.047913	41.986713
211.045334	151.132523
213.940598	97.820663
214.02803	52.17828
214.04187	83863.859375
214.059143	1152.804077
214.16954	41.90044
214.415131	44.752987
214.467133	168.937759
214.476318	139.6577
214.644348	33.027149
214.953094	35.676945
215.103775	39.742161
215.252594	63.752125
215.331619	33.460411
215.648514	37.076527
215.916397	32.430737
216.054459	271.359863
216.150833	44.715282
216.688156	37.421612
217.251099	45.025261
217.716919	29.817966
217.940475	34.347958
229.050858	135.612305
230.054565	42.174397
246.014084	734.715454
248.013397	51.672676
251.002365	150.897247
311.040039	80.996315
313.019653	36253.054688
313.041595	186.591003
314.038666	65.541786
314.048553	55.399113
354.045685	19273.171875
354.063782	93.082878
354.07193	100.241798
355.035858	207.619247
355.159515	37.045723
355.263885	43.947235
356.075439	60.232685
372.054688	67.571648
580.236572	46.292809
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229267
PEPMASS=354.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Denotivir [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
INCHI=InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
INCHIAUX=ZPBLNADJHWHOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229267
SCANS=17784
20.218136	11.0
29.882166	11.0
31.092733	11.0
32.010212	11.0
33.3316	11.0
33.42234	11.0
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36.580807	11.0
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512.994812	11.0
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572.391724	11.0
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712.953918	11.0
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991.180664	11.0
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1192.578979	11.0
1287.62561	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229268
PEPMASS=704.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
INCHI=InChI=1S/C25H34N7O13PS/c1-12(2)42-25(37)40-11-47-46(38,45-19-14(7-33)44-23(20(19)39-3)31-5-4-16(35)30-24(31)36)41-8-15-13(34)6-17(43-15)32-10-29-18-21(26)27-9-28-22(18)32/h4-5,9-10,12-15,17,19-20,23,33-34H,6-8,11H2,1-3H3,(H2,26,27,28)(H,30,35,36)
INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229268
SCANS=17785
53.038822	1250.17981
69.033798	486.891846
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125.034943	151.154816
127.021423	45.393829
129.055496	542.785278
136.004852	24.583096
136.03952	136.1241
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136.061798	39198.175781
136.076553	382.921082
136.400024	18.058903
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136.967209	24.995504
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137.043198	50.237717
137.124588	17.667768
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148.041885	288.731384
148.999527	72.463829
162.075378	39.477711
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167.012283	30.166279
179.009384	92.979149
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209.021317	1981.191284
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255.007416	649.207764
262.0755	92.576019
303.029633	41.012081
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305.003479	42.097
314.061096	59.86924
315.066681	62.815361
319.014435	97.218834
321.048859	1643.036011
349.026459	99.081047
401.075348	73.593239
401.079834	126.750359
402.080475	73.194244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229269
PEPMASS=315.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lorcinadol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1nnc(N2CCN(CC=Cc3ccccc3)CC2)cc1
INCHI=InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2
INCHIAUX=NCPBMOFVRBEVJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229269
SCANS=17786
65.037857	95.526215
83.060059	135.341751
91.033447	111.363098
91.040291	43.689327
91.054077	21716.320312
91.0662	119.407768
91.532013	39.916504
91.74044	33.609711
115.040077	71.759232
115.054451	37909.148438
115.067375	288.13147
116.069168	178.196106
116.69178	71.376694
116.958504	36.578636
117.019363	147.609711
117.039085	63.324268
117.069939	86053.484375
117.083153	710.500916
117.148041	54.867958
117.973663	20.438837
118.153725	22.118446
154.018158	58.570881
156.030869	129.599991
197.060684	306.88736
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229270
PEPMASS=454.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
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INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229270
SCANS=17787
41.039116	136.175644
42.034775	194.004868
55.054455	1585.067749
56.050781	54.3563
57.070522	107.737793
67.054558	359.31134
68.048462	45.10614
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80.048553	72.405464
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85.064606	130.977921
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96.08078	263.820709
133.044312	70.864761
134.0401	61.797699
140.048599	30.538635
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160.055283	675.142517
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172.05658	53.066059
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175.066498	104.604492
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202.103577	53.19619
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231.130249	46.540203
234.093521	125.52198
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240.092987	30.247868
241.072632	44.478344
242.110565	112.293022
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243.115891	655.371704
256.126495	177.12999
257.110199	115.505913
258.103516	16950.556641
258.11972	88.844208
269.10849	365.938141
279.12973	169.047256
284.120117	495.761475
284.154388	26.710138
286.115692	66.120682
287.132568	169.943985
288.12558	68.508423
295.124908	235.536942
296.157837	219.404495
297.139862	1860.049194
297.155762	75.350739
298.1521	28.000935
299.052338	12.258587
299.130219	45390.671875
299.15155	422.531616
299.282227	17.609859
299.343842	20.716015
300.318878	20.728191
301.118195	46.459969
310.171844	57.179832
312.150269	2586.508057
313.146393	447.913879
325.148041	87.962677
353.177246	16284.041992
353.198517	60.385643
354.360199	15.338823
355.178528	107.186745
454.263062	1453.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229271
PEPMASS=496.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1
INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3
INCHIAUX=KGERZPVQIRYWRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229271
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229271
SCANS=17788
41.039165	119.720695
55.021835	31.553862
55.054424	72.949791
57.033691	79.369057
59.049461	89.344147
65.038673	271.852753
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77.039093	120.265953
79.055473	114.990189
80.049957	40.891811
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91.046722	54.622726
91.054123	20270.703125
91.065659	224.711761
91.331337	12.11638
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91.442863	15.501755
91.517136	19.861868
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103.054672	138.583115
105.0336	167.136688
105.069633	898.936707
106.06601	40.718349
115.054138	1152.944946
117.070007	1345.41687
118.065277	131.082123
127.055275	137.176331
128.062653	364.10849
129.05574	38.620052
129.069885	13003.138672
129.080658	70.513451
129.08786	79.494072
129.872421	13.739835
130.04866	25.462267
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157.101074	3143.532715
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168.066299	46.897156
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177.102692	69.385399
195.091812	38.060955
196.098053	35.215565
207.091293	98.422005
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221.094467	138.265198
226.112503	54.536602
227.119415	111.585274
235.111649	57.263256
236.11908	626.734741
253.135834	140.124512
261.125244	137.004837
263.105438	70.278038
263.118378	73.097145
264.113739	59.277836
264.122986	233.06311
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278.128448	953.342285
278.135468	21.903296
279.136597	4752.650879
280.153656	47.675697
280.163452	39.074158
291.139282	47.951202
293.143585	34.781715
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294.132599	37.911732
294.144104	86.255745
294.16037	10908.053711
294.172729	37.339657
294.180969	17.941389
294.860779	30.747526
294.990265	15.346481
295.75415	11.976842
296.160553	36.195759
304.155365	284.257233
306.135162	102.856346
308.145447	66.398422
321.14743	41.020927
321.159058	1371.876953
322.140503	21.593386
322.16629	8209.192383
322.178345	71.876183
322.185638	80.620201
322.193573	15.521463
323.160004	20.164576
323.191956	42.313492
334.165161	38.009396
383.199585	69.26104
411.198334	23.482676
412.213318	31.578386
428.243073	45.282955
452.233215	79.166428
453.241791	1995.353027
453.269836	37.014439
468.26474	2889.022949
468.299133	36.922222
469.293152	54.318798
470.257233	15.272253
478.259583	19.601019
496.271606	9914.114258
496.298828	130.410507
497.215546	11.568249
498.225952	22.281706
498.281952	281.508057
499.291901	19.829241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229272
PEPMASS=625.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229272
SCANS=17789
43.018593	181.801025
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468.286682	1207.274048
470.302246	14956.925781
575.267517	219.325607
593.280457	274.021423
594.281006	148.70903
625.302002	217.527954
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229273
PEPMASS=426.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2
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INCHIAUX=VBIUCKRXKOQEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229273
SCANS=17790
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208.096024	142.324265
294.167267	4259.669922
295.160675	25.180304
295.175446	90.9916
426.205261	130.183182
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229274
PEPMASS=423.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373268-67-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1
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INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229274
SCANS=17791
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84.087509	27.383154
126.12796	3544.667725
126.135689	53.013832
423.289429	193.09288
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229276
PEPMASS=292.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21
INCHI=InChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14)17-12(10)21-2/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17)
INCHIAUX=BIFQVOPAFPYSHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229276
SCANS=17793
38.016209	82.049324
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42.03418	227.072174
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120.018028	25.646786
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124.050591	892.616089
127.038445	67.281113
128.04512	64.851242
134.022903	87.985092
134.035461	32.514057
134.046463	6421.664062
134.054169	216.207474
134.062958	45.16684
135.029617	3770.965576
135.043747	229.055573
136.025848	34.238419
148.061142	93.08548
149.045959	12929.835938
149.05365	44.756908
149.059265	99.733757
149.062958	19.223722
149.866699	19.83493
150.016708	18.437706
150.041336	135.947723
151.049271	1227.736206
151.056274	39.337296
153.04155	174.647461
166.058182	32.618961
166.072495	28668.158203
166.088348	148.114731
166.096924	66.40477
166.447937	14.420162
166.933945	10.96633
166.984283	13.494188
167.057404	381.011536
167.066559	167.210495
205.107452	24.866066
235.120285	15.161449
244.121124	141.900665
245.121384	86.154694
256.122131	35.588291
274.131317	51.914806
292.13266	26.899811
292.14035	428.721741
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229277
PEPMASS=438.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=13484-66-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)
INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229277
SCANS=17794
33.541386	82.0
36.060192	190.0
36.392941	107.0
39.022583	138.0
39.031414	17.0
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71.013313	95.0
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91.054039	34795.0
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91.331337	32.0
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91.469475	22.0
91.559624	34.0
91.702454	41.0
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160.056747	92.0
184.087128	96.0
207.981506	45.0
226.026306	94.0
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226.127182	311.366669
226.149109	77.0
226.434998	62.0
226.609909	51.0
226.690308	34.0
226.851135	25.0
226.896088	26.0
226.988358	90.0
226.995453	32.0
227.028595	40.0
227.042786	20.0
227.100464	228.314667
227.232147	16.0
227.457413	50.473392
227.463684	16.526608
227.646652	36.0
227.665619	24.0
227.786499	50.0
227.819687	23.0
227.900284	13.0
227.91452	13.0
227.959564	29.0
227.976166	71.0
228.106613	136.0
228.286926	40.0
228.721405	25.0
229.270416	33.0
229.951065	29.0
234.349396	28.0
235.514542	33.0
268.120117	249.364517
268.137543	65.0
298.130402	59.0
305.124176	15.0
310.126678	96.0
322.125519	155.0
340.140839	330.0
381.187561	35.0
410.159119	85.0
438.120422	171.0
440.17627	309.0
1016.676453	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229278
PEPMASS=460.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=13484-66-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)
INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229278
SCANS=17795
119.010895	104.452339
120.966164	200.064484
248.089951	333.768463
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229279
PEPMASS=416.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7132100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21
INCHI=InChI=1S/C20H17NO5S2/c22-27(23)14-19(28(24,25)16-7-2-1-3-8-16)20-17(9-4-10-18(20)27)26-13-15-6-5-11-21-12-15/h1-12,19H,13-14H2
INCHIAUX=RASQDPGPVPJOFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229279
SCANS=17796
34.296925	142.0
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92.039658	158.0
92.049446	30005.0
92.061394	383.0
92.210007	56.0
92.360886	14.0
92.591972	27.0
92.650917	13.0
92.66906	25.0
92.759796	21.0
92.83091	26.0
93.024704	60.0
93.041367	110.0
93.057159	35569.726562
93.069542	392.166656
93.136833	26.0
93.208084	46.0
93.338539	11.0
93.343086	23.0
93.513115	41.0
93.858307	61.0
93.870377	22.0
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94.053062	133.0
94.254234	12.0
95.211174	11.0
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100.598549	126.0
108.043999	2054.0
110.061241	81.0
116.063858	192.0
117.05632	517.23468
117.64679	11.0
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125.005531	1021.0
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131.072144	97.0
139.832199	107.0
143.014816	97.0
166.075317	112.0
167.074142	219.0
181.063049	88.0
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183.010452	27.0
183.065704	112.0
192.080032	92.0
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194.096237	787.234619
194.102386	120.69899
195.067505	147.0
196.073288	1106.0
196.090332	114.0
197.081619	82.0
210.091141	2848.152832
210.136566	101.0
211.087051	30.0
211.098938	2850.991699
211.112152	108.0
211.863602	39.0
212.877533	11.0
213.471466	42.0
216.046982	48.0
234.058655	477.0
239.037369	162.0
246.229401	40.0
274.041687	205.528488
274.053558	2463.517822
274.074982	45.0
275.063782	126.0
352.100067	108.0
416.055359	279.177216
418.069427	60.0
583.482178	11.0
745.239563	11.0
967.595215	11.0
982.976868	11.0
1000.396362	96.0
1054.40918	11.0
1084.568848	11.0
1140.52417	84.0
1196.544434	99.0
1240.855591	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229280
PEPMASS=381.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD-7648 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
INCHI=InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
INCHIAUX=XISVSTPEXYIKJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229280
SCANS=17797
39.022583	77.047951
42.033958	102.130775
55.053501	148.744812
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104.049881	162.066116
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114.06636	74.425278
119.058708	99.467415
121.052025	78.552315
121.061409	50.043179
124.051224	52.806747
132.055511	287.802643
133.062363	355.040924
137.045532	105.800354
149.046127	1094.505249
157.050476	97.491768
159.06662	103.409622
163.060501	63.868408
164.054764	274.945648
165.064117	467.150696
173.070267	78.290535
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186.07785	51.070938
190.073563	136.397598
199.071671	24.982862
216.091019	131.453033
226.075104	66.84922
227.080429	121.102852
229.096573	348.994354
240.087173	139.78392
241.097107	497.649536
243.098923	125.603096
253.082611	179.099091
253.090454	161.352585
255.098541	262.401337
258.892303	79.481842
269.115021	193.938507
270.111267	959.925476
280.091919	167.571854
281.120697	36.236607
297.120911	29791.015625
297.137207	118.369461
297.143188	106.388252
298.451416	23.588221
298.933655	25.716349
299.456085	14.959383
309.120911	3108.087402
310.136902	96.528938
323.137177	235.361618
327.134247	294.632904
335.135651	60.637627
351.167877	1102.747681
363.165619	42.217636
381.178711	13618.319336
381.211212	50.806396
382.033447	43.548534
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229281
PEPMASS=450.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O
INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25)
INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229281
SCANS=17798
79.015846	74.858513
85.029541	28.157217
109.045494	394.190491
113.058784	73.057686
141.093201	55.579021
147.066376	363.596313
161.045197	611.313538
173.082458	62.998512
175.059952	63.10918
209.061661	78.381371
213.038483	316.510956
229.071594	687.324646
247.082214	77.809372
251.05484	408.377838
265.091675	94.17453
269.066345	116.071487
423.100952	60.501656
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229282
PEPMASS=428.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O
INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25)
INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229282
SCANS=17799
43.018597	38.604519
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100.019096	41.84317
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120.055679	468.192017
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130.040543	906.043579
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172.061707	1226.661865
173.045807	122.954811
173.082687	110.716156
174.076477	1271.013672
175.061768	10501.357422
176.056793	156.504288
176.071426	40.43219
176.606766	30.855854
179.049606	87.751831
185.066544	44.231224
186.076889	268.714203
188.057465	901.455383
190.072586	268.733643
190.079636	95.172737
191.055786	228.822754
193.070648	57.489231
200.059235	52.735428
201.060654	50.925446
201.077896	168.436798
202.07251	18461.615234
202.099335	51.155521
203.084549	91.201607
209.058456	63.329319
210.076538	21.988995
214.070526	52.137428
214.07663	111.641327
217.072998	107.056389
229.063873	112.0439
229.072098	579.270142
247.08287	294.530945
256.082367	111.059013
257.079376	19.870249
265.095612	104.270874
274.090576	79.21637
274.096863	264.684601
292.105377	217.957779
401.12558	105.185326
428.137482	642.304932
428.172791	45.514324
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229283
PEPMASS=526.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selpercatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
INCHI=InChI=1S/C29H31N7O3/c1-29(2,37)18-39-24-9-25(28-21(10-30)13-33-36(28)17-24)20-5-6-26(31-12-20)34-15-22-8-23(16-34)35(22)14-19-4-7-27(38-3)32-11-19/h4-7,9,11-13,17,22-23,37H,8,14-16,18H2,1-3H3
INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229283
SCANS=17800
41.038971	62.54607
42.034512	176.035004
53.038815	1154.931519
67.054573	277.733032
68.049759	10.440166
77.037788	155.772232
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80.04879	110.556801
81.033012	126.871971
92.049507	233.803802
94.064926	1856.530884
95.048798	57.929752
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108.045525	62.092854
122.053146	20.138504
122.060173	22004.744141
122.074089	157.624207
122.081245	21.109322
122.759377	24.055756
123.056839	181.510147
123.074135	27.105906
124.271149	11.12301
162.091248	51.41013
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191.113022	39.994217
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219.084488	20.703329
324.145081	355.112183
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336.139648	57.661961
336.146912	112.758408
360.150726	52.380253
362.159027	86.00634
363.16571	68.078453
374.16687	42.635983
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386.163818	111.735641
388.177338	864.445435
400.172485	47.296761
403.187897	104.417038
404.193176	24.96932
436.166046	44.104256
446.197052	28.384892
509.227844	152.358353
509.237793	43.296165
510.213165	58.618549
526.25531	802.126953
527.244446	72.617126
528.051941	14.766266
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229284
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
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INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229284
SCANS=17801
26.383413	11.0
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897.675354	11.0
988.934265	12.0
1073.589844	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229285
PEPMASS=568.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1
INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)
INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229285
SCANS=17802
55.043594	54.313416
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335.109131	57.150349
335.13913	9037.447266
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336.847168	19.459173
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457.231506	35.105053
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496.216125	71.810722
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568.235291	7907.03418
568.26355	53.205223
568.270325	52.121887
568.304382	18.395939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229287
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorcyclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229287
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229287
SCANS=17804
56.049606	104.782097
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201.75737	12.355372
201.957306	11.281077
203.043335	1781.574707
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229289
PEPMASS=370.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229289
SCANS=17806
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371.250488	34.838692
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229290
PEPMASS=313.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
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INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229290
SCANS=17807
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203.118317	8303.859375
256.169403	289.677673
285.197571	370.877869
313.187866	264.298096
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229291
PEPMASS=477.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=loperamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
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INCHIAUX=RDOIQAHITMMDAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229291
SCANS=17808
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160.110352	197.926102
165.068527	104.276703
167.085068	828.962585
167.098877	19.201265
178.076645	305.475708
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179.08403	60.848595
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192.093628	38.123238
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206.072052	61.17643
207.08046	27.166372
210.127884	11864.924805
210.139465	131.131851
210.147186	135.367691
222.104904	33.794716
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224.085938	226.620041
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235.134552	28.432243
236.107727	85.640678
238.122391	1483.778809
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266.014221	37.510536
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266.154236	91108.203125
266.17395	1490.820801
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266.426697	49.622612
266.603607	16.669352
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266.638885	115.4618
266.75177	14.58565
266.782776	16.186861
266.917328	12.596046
266.935272	19.414011
266.964111	26.184479
266.984039	20.46587
267.040375	16.562859
267.075775	15.837282
267.087891	11.205387
267.098328	23.864653
267.264984	16.117914
267.295563	33.867847
267.446533	16.731548
267.457672	14.58565
267.533508	11.229983
267.553375	14.173077
267.576233	17.49896
267.605225	11.763827
267.710785	19.417952
267.75473	27.670525
267.796967	11.951973
267.849579	24.641682
267.892609	16.360182
267.954987	12.2901
268.042206	16.990843
268.105469	12.045874
268.167969	48.556511
268.207642	12.623532
268.248901	15.952243
268.296356	10.666092
268.434814	12.652431
268.533112	13.130536
269.354187	18.611855
271.373688	17.774382
432.171722	108.045036
477.230804	192.836975
478.239258	153.273575
479.223969	86.99189
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229292
PEPMASS=516.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H31N5O5/c1-3-4-6-11-21(32)36-20-13-19(31-15-28-23-24(31)29-26(27)30-25(23)34)16(2)18(20)14-35-22(33)12-17-9-7-5-8-10-17/h5,7-10,15,18-20H,2-4,6,11-14H2,1H3,(H3,27,29,30,34)
INCHIAUX=SWHGDCJAPUGVNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229292
SCANS=17809
91.055367	121.0
95.085548	99.0
125.332085	11.0
174.036438	262.0
180.237656	69.0
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500.199371	68.0
516.216736	125.0
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658.452332	11.0
835.090881	11.0
938.061523	11.0
1277.397583	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229293
PEPMASS=494.239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H31N5O5/c1-3-4-6-11-21(32)36-20-13-19(31-15-28-23-24(31)29-26(27)30-25(23)34)16(2)18(20)14-35-22(33)12-17-9-7-5-8-10-17/h5,7-10,15,18-20H,2-4,6,11-14H2,1H3,(H3,27,29,30,34)
INCHIAUX=SWHGDCJAPUGVNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229293
SCANS=17810
20.609037	14.103683
26.693985	25.011185
39.023434	167.253235
43.055344	680.68158
63.025356	181.419617
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71.085861	923.865417
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79.054604	431.574066
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81.070152	1721.669189
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90.97039	58.784382
91.00312	21.756479
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91.054642	112742.664062
91.06588	2990.210938
91.112686	16.111282
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91.362862	22.864403
91.368866	31.805353
91.422348	23.745001
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91.527771	25.848339
91.60923	23.87081
91.634216	22.905865
91.732918	19.882313
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99.080139	220.839508
109.051224	600.787964
109.064018	993.981934
110.034843	2136.377197
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134.045532	116.917992
135.030182	6421.863281
135.049622	48.097614
141.070648	56.401913
152.031403	24.394266
152.041916	65.742142
152.056625	31061.5
152.070801	79.572319
152.077087	15.747045
152.69339	28.61981
152.788025	12.297565
152.985596	18.964201
153.041718	344.112488
153.054001	315.62384
153.365891	21.476767
153.572144	33.947777
164.057861	87.173439
181.100342	126.147552
225.078659	50.773262
242.100403	186.822968
494.235809	72.533501
494.248779	61.970585
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229294
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229294
SCANS=17811
55.054596	71.938019
77.038696	329.637756
79.05426	1685.7052
81.03196	59.315426
81.07032	2174.681641
97.009514	373.977936
105.069466	88.63636
111.080276	5349.481445
121.099823	98.805786
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165.072647	559.386902
206.062332	631.212646
218.103424	86.695587
225.152695	152.422867
230.099503	98.12397
240.081848	160.296143
242.100067	767.973877
244.076981	356.804413
258.094238	286.544067
258.129669	798.076538
268.115723	1010.698547
286.125854	8878.52832
288.120483	157.910477
300.141205	7423.806641
301.155457	101.295456
302.133667	610.122742
318.152191	8469.038086
319.173889	214.529587
340.134705	1807.179688
358.146423	422.946014
438.242706	1259.863892
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229295
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229295
SCANS=17812
55.055653	468.0
79.054039	236.0
81.07003	736.0
82.064484	22.0
82.125671	11.0
97.101402	527.0
111.080727	608.0
120.09375	70.0
128.05983	123.0
164.057449	83.0
166.435791	22.0
190.065338	71.0
206.065765	169.0
226.066452	122.0
232.080429	86.0
242.099091	226.0
252.139877	108.0
258.13092	323.0
260.110138	113.0
268.114746	532.0
268.140106	69.0
286.067871	98.0
286.128204	925.592896
286.152893	48.0
287.80249	35.0
300.143341	605.653015
300.154175	64.0
300.562469	48.0
301.140015	25.0
302.1138	53.0
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318.153748	645.0
319.756409	28.0
385.319977	11.0
598.833069	11.0
813.106873	11.0
856.632507	11.0
1096.019531	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229296
PEPMASS=564.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H41N5O5/c1-3-4-5-6-7-8-9-13-16-26(37)41-25-18-24(36-20-33-28-29(36)34-31(32)35-30(28)39)21(2)23(25)19-40-27(38)17-22-14-11-10-12-15-22/h10-12,14-15,20,23-25H,2-9,13,16-19H2,1H3,(H3,32,34,35,39)
INCHIAUX=MVASCDWCSCWNDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229296
SCANS=17813
39.024044	98.43985
43.054523	121.311508
55.054623	106.788658
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91.035881	69.229622
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92.13884	15.776918
93.070114	223.785141
95.086868	252.940002
109.053185	89.251381
109.064926	983.441162
110.03511	862.457764
134.043839	128.919525
135.030136	3591.652344
136.026642	198.998322
152.0466	182.228043
152.056671	33791.566406
152.071899	305.448395
153.053818	435.451813
153.239578	22.975231
164.057007	124.020958
169.158875	269.517548
181.101089	142.99971
242.105164	58.686378
378.158722	176.070511
379.16275	58.481415
446.275726	44.446087
447.284332	88.051361
564.324036	598.751404
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229297
PEPMASS=540.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olacaftor [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)COc1cc(F)cc(-c2nc(N3CC(C)CC3(C)C)c(C(=O)NS(=O)(=O)c3ccccc3)cc2)c1
INCHI=InChI=1S/C29H34FN3O4S/c1-19(2)18-37-23-14-21(13-22(30)15-23)26-12-11-25(27(31-26)33-17-20(3)16-29(33,4)5)28(34)32-38(35,36)24-9-7-6-8-10-24/h6-15,19-20H,16-18H2,1-5H3,(H,32,34)
INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229297
SCANS=17814
37.007889	134.814148
39.022976	829.450439
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43.054951	460.82486
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55.270309	94.106575
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57.070408	1764.023804
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67.054443	6658.081543
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69.070251	15063.058594
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77.038902	1826.298462
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83.085052	609.048706
88.243912	81.790298
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93.07	1437.593384
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325.173035	330.551453
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355.218536	2474.216309
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365.203003	2129.645996
380.215149	98.418587
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383.213806	43303.992188
383.350342	16.641941
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400.077576	127.061516
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444.139008	6632.256348
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540.20752	66.030525
540.232727	14277.574219
540.253723	137.558868
541.295837	44.958225
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229298
PEPMASS=423.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373268-67-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1
INCHI=InChI=1S/C24H34N6O/c1-19(2)28-15-9-21(10-16-28)29-13-4-14-30(18-17-29)23-6-3-5-22(27-23)24(31)26-20-7-11-25-12-8-20/h3,5-8,11-12,19,21H,4,9-10,13-18H2,1-2H3,(H,25,26,31)
INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229298
SCANS=17815
41.029739	10.660082
55.054073	144.439728
56.049759	121.065781
84.081848	425.513214
126.128021	823.238525
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229299
PEPMASS=266.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisomycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229299
SCANS=17816
41.038715	138.57579
42.03397	297.700745
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51.024353	123.552094
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55.018616	239.669128
57.033512	56.207371
60.044224	1036.726318
65.038589	396.525696
69.032623	188.292908
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72.044334	38.118481
77.038452	4089.073486
78.039421	71.843567
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80.048523	254.310196
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84.044495	685.83136
91.054146	4444.072266
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102.045891	378.864655
104.063469	206.079498
105.034088	98.343719
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106.041351	1053.237427
115.053879	626.114929
116.04969	88.41346
117.055984	205.989365
118.04126	182.275192
119.050385	169.238754
120.056519	89.408333
121.064987	37963.632812
121.075798	308.003113
122.075882	59.959953
122.128891	29.727516
123.080811	92.498444
127.055679	235.119659
128.061752	540.185547
130.041992	441.021149
130.065155	545.583801
132.044754	86.176033
132.056458	428.116425
134.060013	298.339417
134.070419	136.952057
135.044098	116.260368
135.079681	303.088928
144.056717	1161.43811
145.054871	86.349258
145.071884	99.203362
145.089081	171.063553
147.080795	863.054871
149.083984	154.360092
149.096664	300.268738
150.091324	335.608917
155.060394	84.270218
157.085922	256.311554
158.060547	164.66246
159.081909	826.144287
160.077835	183.204346
161.097122	348.134338
162.091187	359.801788
171.078873	185.753067
173.083633	449.310333
175.098923	45.999275
188.106964	998.423889
191.097504	30.796028
206.117828	2905.963379
225.540176	13.485559
266.127777	56.50388
266.140717	310.225433
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229300
PEPMASS=704.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O
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INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229300
SCANS=17817
53.038677	73.44323
69.033211	56.92857
81.033546	3743.598633
97.029137	60.410423
111.044128	212.314865
113.000107	294.943481
113.005951	16.006481
113.035149	96.768059
125.034607	41.43018
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136.042648	81.133057
136.061798	6947.860352
136.071075	65.417305
137.060211	149.483765
148.040314	64.1959
167.007324	31.181229
193.062469	13.385824
209.020538	112.434532
209.056244	55.927368
227.029343	79.341431
241.085846	44.913326
255.00914	243.89621
319.01416	30.880091
321.04895	159.361481
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229301
PEPMASS=526.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Selpercatinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ncc(CN2C3CC2CN(c2ncc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cc2)C3)cc1
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INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229301
SCANS=17818
53.039124	442.762207
67.055588	192.17186
81.032982	50.699997
92.048134	52.068222
93.057526	130.48027
94.065712	485.989136
122.060089	6483.443359
324.145966	173.178818
386.160461	40.474079
388.177795	273.836639
390.191223	40.509869
403.192719	65.415367
526.256165	259.460663
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229302
PEPMASS=568.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1
INCHI=InChI=1S/C32H30FN5O4/c33-26-16-23(17-34)8-9-27(26)37-14-12-36(13-15-37)18-21-4-6-22(7-5-21)20-42-29-3-1-2-24-25(29)19-38(32(24)41)28-10-11-30(39)35-31(28)40/h1-9,16,28H,10-15,18-20H2,(H,35,39,40)
INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229302
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229302
SCANS=17819
56.049793	130.296036
78.046364	353.849121
82.02861	158.89653
84.043625	466.529022
91.053917	454.151489
93.033104	49.930717
103.054161	222.70253
104.062126	11572.0
104.072029	84.927696
104.076927	16.337313
104.081108	19.53574
105.06472	79.632942
105.085365	63.11816
115.051353	66.000557
115.056664	32.053806
119.049812	53.36211
121.030281	96.94001
124.038177	150.847504
131.05014	76.426048
131.087204	60.696327
141.069702	85.206245
142.082596	14.217184
144.078217	21.082108
144.087692	65.066132
148.039093	366.168365
148.049591	42.409275
150.054184	98.821602
162.057877	22.775528
163.067337	1302.847046
163.075958	23.002167
169.063538	72.71096
175.068405	109.631767
179.086914	81.191528
181.100601	270.760162
186.091461	2031.583984
187.064636	26.566929
187.076126	106.14859
188.068573	31.619223
191.081635	98.17556
194.073105	68.568741
203.085938	193.223541
203.089935	53.450649
204.093277	782.302979
205.100296	1869.568237
206.095459	31.198299
207.079453	86.92495
209.096313	2067.253174
210.093597	103.035339
216.092224	272.159271
217.066177	40.417351
224.107147	280.650024
231.075806	90.422699
235.065796	53.309341
235.075882	1345.103394
252.102203	3788.914795
252.120148	20.36458
252.139908	28.673904
253.098236	20.975779
253.130264	39.08493
258.062134	30.166803
259.068878	32.840321
259.073212	43.955986
270.11731	39.635677
272.075958	51.600445
290.117767	1114.948486
292.090363	25.54092
307.146423	137.966034
308.156219	819.842407
318.102966	25.68298
318.11261	269.22821
319.122498	51.261364
335.138885	3293.956787
336.125275	75.62941
363.134338	3418.330078
365.240234	20.620401
457.204102	291.528015
495.217926	98.513092
568.235168	2756.640869
568.264648	37.9002
570.230896	26.009609
570.27002	17.121349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229303
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorcyclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229303
SCANS=17820
70.064507	236.911331
98.998123	95.285469
99.09227	172.287842
152.064453	119.518204
164.061493	180.027359
165.03476	47.577068
165.069748	17845.458984
165.081497	170.386597
165.094788	53.116096
165.836151	38.03397
166.077652	23356.117188
166.087601	56.438496
166.093262	207.77916
166.10527	20.751341
166.33429	13.825952
166.877899	18.540388
166.885712	15.492884
166.897659	27.819927
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167.10907	39.672508
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168.352158	15.461438
183.080154	206.62706
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199.030823	302.329803
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201.147034	12.485381
201.728195	15.38155
201.970276	14.721162
202.072235	33.610023
202.187424	23.333149
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229304
PEPMASS=454.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229304
SCANS=17821
39.023319	56.665886
42.034142	116.312195
43.018555	53.298332
55.054367	1068.55835
67.054276	186.278091
80.049011	82.510963
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85.06498	97.879898
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140.106659	50.810757
146.050476	68.631142
160.056381	458.327057
161.075485	167.508865
174.059326	179.590897
176.086487	195.455124
186.055801	55.194225
188.076706	75.633415
188.087723	691.996521
202.103851	141.681015
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230.108459	619.649414
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241.112915	35.186901
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243.023651	36.1698
243.075775	152.419266
243.081482	360.242523
243.093658	1103.292114
243.11763	556.757874
256.115631	22.332043
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258.103821	10778.861328
258.121185	65.186081
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270.102539	86.244614
271.10788	68.547768
272.117096	26.772165
284.114288	103.572243
284.119904	198.199875
287.131073	285.769226
296.119812	44.876999
296.155365	65.329178
297.140747	1079.638428
299.111389	128.484344
299.130493	25843.576172
299.151978	65.256882
300.058655	18.154703
300.065887	11.942629
300.11731	165.139328
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300.459229	16.119955
300.698425	37.331886
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301.130981	36.419285
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312.150787	1252.593872
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353.165039	285.846771
353.17746	9471.753906
353.202301	87.479591
454.240295	43.211777
454.259308	627.102356
454.26297	29.826653
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229305
PEPMASS=496.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1
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INCHIAUX=KGERZPVQIRYWRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229305
SCANS=17822
59.049641	17.961493
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83.049248	49.343048
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128.062653	42.215851
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157.102325	679.900574
236.117172	85.416321
249.103134	27.010754
253.132217	46.489578
263.116699	36.703133
264.123016	273.053345
278.131256	238.157043
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279.138	782.788086
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293.154205	99.344086
294.160034	1587.820679
294.177643	32.461281
304.155273	16.458872
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306.136505	86.387215
321.158478	2493.001709
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468.262329	251.236557
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496.052307	33.370678
496.269836	5953.359375
496.294495	37.930241
496.330444	13.799108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229306
PEPMASS=625.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229306
SCANS=17823
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121.066338	33.641853
123.083427	30.887039
124.076004	118.495163
124.112679	40.649086
125.097237	45.35387
125.107513	354.588226
126.090996	410.122009
126.127281	183.067062
127.121269	41.18615
128.108994	27.346251
132.081039	165.988556
138.126175	22.493633
140.016815	33.644424
140.143326	294.489746
141.102814	82.551254
142.159988	60.88369
143.117172	363.932831
144.054214	34.089462
147.063583	62.683975
152.060654	41.504147
152.143936	40.94693
153.102783	198.293594
153.10965	29.935438
153.153229	62.799156
154.159363	709.223389
155.11528	101.990372
156.0112	6585.917969
156.020905	38.33482
156.028595	35.967941
157.006882	57.315418
158.007019	262.386597
165.064575	42.319336
165.070679	79.33419
167.044952	27.809313
167.085464	4294.507812
167.100479	52.666977
167.113052	36.469025
170.154678	470.450226
171.186096	104.239204
172.16922	1240.972412
172.176865	31.872063
173.176056	78.443771
176.071289	100.807838
178.076797	455.392639
178.083466	49.662224
179.085434	7838.82959
179.096924	134.39679
181.101486	111.858185
181.170517	284.00177
189.195374	145.02388
193.101929	100.404709
194.095551	143.918915
195.079956	96.302109
196.112	816.666138
197.096619	181.107422
197.159698	60.108356
197.166107	88.217026
199.180374	2694.90625
199.195999	31.513304
204.080154	112.691078
204.084229	38.850735
210.127823	1145.305176
211.112091	2235.553223
211.122299	46.975925
222.090912	3218.500977
224.102371	27.599951
229.101013	162.358734
242.147278	23.548761
254.117569	9223.338867
254.13176	97.729202
254.142761	56.999195
255.110336	85.447624
267.112823	96.013268
279.115051	30.125647
288.137421	44.724472
289.141174	39.796261
326.190948	115.893837
344.200012	1056.498413
345.192535	48.269562
345.209656	41.197563
347.176117	204.145599
365.176697	51.482643
365.18631	139.702744
377.2117	22.184465
379.202606	899.300781
397.213654	134.830521
409.229523	26.666105
420.264771	275.310577
438.273499	174.307556
452.291351	690.083069
453.296021	40.769886
468.290344	60.235233
470.299469	846.267273
470.312531	26.158258
471.314209	56.589169
500.213928	26.794157
575.271118	41.0751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229307
PEPMASS=494.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H31N5O5/c1-3-4-6-11-21(32)36-20-13-19(31-15-28-23-24(31)29-26(27)30-25(23)34)16(2)18(20)14-35-22(33)12-17-9-7-5-8-10-17/h5,7-10,15,18-20H,2-4,6,11-14H2,1H3,(H3,27,29,30,34)
INCHIAUX=SWHGDCJAPUGVNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229307
SCANS=17824
43.054218	128.63472
43.578106	13.66454
65.038437	1011.791748
71.085197	132.277176
79.054703	93.223282
80.056854	76.239754
81.069679	695.944275
81.081757	43.725735
82.080254	96.334229
91.040642	11.921906
91.054245	34655.621094
91.060837	85.322601
91.065506	215.113327
91.331749	19.781084
91.516319	19.87093
91.529984	15.545033
91.620163	47.148331
91.731445	22.488312
91.772743	15.100213
91.916527	44.948006
92.040077	22.671597
92.17524	11.269914
92.982719	13.042681
99.080276	60.263676
109.065193	537.262878
110.035164	779.404175
134.045609	128.303192
135.029892	2464.382812
152.056885	11841.713867
152.071564	94.565063
152.875885	29.650681
153.041367	136.962097
260.116516	75.075081
376.19635	54.498501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229308
PEPMASS=426.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2
INCHI=InChI=1S/C17H27N7O6/c18-16-21-13-10(14(28)22-16)20-17(19-2-1-3-23-4-6-29-7-5-23)24(13)15-12(27)11(26)9(8-25)30-15/h9,11-12,15,25-27H,1-8H2,(H,19,20)(H3,18,21,22,28)
INCHIAUX=VBIUCKRXKOQEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229308
SCANS=17825
57.033512	142.0
85.027718	99.0
85.074066	94.0
95.058434	136.0
100.07589	184.0
115.460098	11.0
120.061676	113.0
126.084663	76.0
128.105652	97.0
128.109314	171.0
137.082977	147.0
162.04068	92.0
162.078674	109.0
166.063461	182.0
179.065323	382.211182
190.074051	193.0
191.489273	46.0
207.099564	2974.117188
207.111343	41.0
207.183685	44.0
208.399445	43.0
275.4953	11.0
294.167572	1358.0
296.315033	56.0
364.348541	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229309
PEPMASS=292.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21
INCHI=InChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14)17-12(10)21-2/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17)
INCHIAUX=BIFQVOPAFPYSHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229309
SCANS=17826
39.023567	238.716446
41.038666	504.529388
42.034039	240.94075
42.262405	17.825714
42.352303	53.953781
43.01762	105.534187
43.029095	334.784637
53.01429	100.670479
53.038727	933.482483
54.526554	16.617695
55.017452	60.87146
55.029266	618.914368
55.054657	108.775055
57.033115	49.28717
57.044868	491.555206
57.050388	93.886971
60.976566	43.03231
65.038902	573.702087
67.029167	1384.424438
67.053604	232.954239
69.0327	94.222382
69.044266	190.520554
69.072151	52.58168
77.038673	1118.242188
79.054039	5073.609375
79.063179	69.201439
80.024284	520.381653
81.038902	38.28323
81.069725	6348.935547
81.077644	168.779236
82.039993	689.565002
82.89209	45.557842
85.064972	129.532043
91.054047	341.659576
92.025398	446.56427
94.040199	997.516968
96.056625	155.151398
97.064957	950.24469
107.024529	44.528133
107.035126	1656.282593
109.027115	406.803406
109.050369	1320.024292
109.063751	265.133972
110.034714	3889.453857
110.041115	107.532486
110.076668	36.969891
111.031158	18.060749
111.045288	41.94001
121.05085	1362.469971
123.067055	119.074387
124.050232	609.383179
127.038193	123.756348
132.059036	15.602759
134.022278	148.747467
134.046158	7028.24707
134.056519	45.129059
135.03009	3834.255615
135.042358	238.831833
135.057236	34.768486
137.044357	23.865755
148.06044	53.220024
148.98172	32.86129
149.045639	13455.44043
149.059662	60.312904
149.065964	36.829937
150.579041	14.670455
151.049057	1532.683472
153.040039	314.912781
153.044632	137.946014
166.010422	50.668404
166.056702	43.929646
166.072205	30789.072266
166.08902	89.160828
166.812256	15.365252
167.057007	741.500671
167.068222	135.745911
167.269791	18.981247
167.437531	20.487007
169.012772	19.613609
178.069962	77.682411
218.103653	50.289467
244.119843	65.190445
256.119843	135.722137
262.131958	65.949059
274.124237	86.022148
292.133453	35.14011
292.140259	365.852264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229310
PEPMASS=460.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=13484-66-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)
INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229310
SCANS=17827
21.405989	11.0
31.717649	11.0
38.593105	20.0
43.929253	21.0
49.416306	11.0
55.595623	11.0
57.242462	11.0
62.864006	11.0
74.153862	11.0
78.634056	20.0
83.222733	11.0
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97.0317	94.0
109.323242	11.0
119.010773	103.0
120.965492	195.0
120.973778	104.0
121.729858	11.0
124.967278	11.0
125.811455	11.0
152.528	11.0
153.304871	11.0
169.207687	11.0
171.199341	11.0
176.283646	11.0
185.082321	11.0
187.792984	11.0
221.137985	11.0
226.105331	56.0
226.114792	29.0
227.110962	177.0
230.655334	11.0
247.190277	11.0
247.249557	11.0
248.090866	374.0
267.843231	20.0
271.133148	20.0
285.957764	11.0
310.659485	11.0
338.565643	11.0
340.142456	67.0
361.338867	11.0
387.792084	11.0
391.997375	11.0
413.849457	11.0
449.009277	11.0
456.790436	11.0
495.187805	11.0
503.470398	11.0
525.686646	20.0
567.091003	11.0
577.294739	11.0
577.536316	11.0
582.862915	11.0
622.024353	11.0
623.105957	11.0
654.94519	11.0
663.396973	11.0
679.250977	11.0
736.504089	11.0
746.958191	20.0
751.928528	11.0
769.846924	12.0
771.556152	11.0
825.300903	20.0
860.22467	11.0
985.522278	11.0
1001.442749	11.0
1004.685913	11.0
1076.991821	11.0
1080.02478	11.0
1080.133179	20.0
1143.148682	11.0
1144.274658	11.0
1182.198853	11.0
1225.442993	11.0
1232.64502	11.0
1242.834106	11.0
1257.004517	11.0
1263.494507	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229311
PEPMASS=339.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H18N4O6/c1-7(2)12(21)23-5-8-10(19)11(20)14(6-15,24-8)18-4-3-9(16)17-13(18)22/h3-4,7-8,10-11,19-20H,5H2,1-2H3,(H2,16,17,22)
INCHIAUX=OSRWNARMUAPZFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229311
SCANS=17828
42.034855	26.793697
43.055008	243.023605
55.018112	78.35556
67.028946	255.308319
68.013428	165.943054
69.044731	2530.073486
69.050407	94.810677
85.027916	239.160233
89.059883	89.634483
94.039589	2585.643311
95.023827	7041.937012
96.007927	339.790497
105.190559	36.091469
111.545586	44.572948
111.985893	16.248348
112.040352	30.795191
112.050652	54047.140625
112.062233	456.654144
112.142281	24.882385
112.365662	54.685917
112.686745	17.069405
112.873283	48.042347
113.047607	739.205383
113.215279	13.868797
113.27993	30.799973
114.981773	11.988795
117.272934	10.116937
1176.136841	11.817751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229312
PEPMASS=416.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7132100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21
INCHI=InChI=1S/C20H17NO5S2/c22-27(23)14-19(28(24,25)16-7-2-1-3-8-16)20-17(9-4-10-18(20)27)26-13-15-6-5-11-21-12-15/h1-12,19H,13-14H2
INCHIAUX=RASQDPGPVPJOFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229312
SCANS=17829
20.253462	11.0
22.932091	11.0
25.433693	11.0
41.369392	11.0
47.306248	11.0
56.719624	141.0
65.038445	312.0
67.041344	137.0
79.041267	89.0
79.055229	79.0
92.049553	4548.593262
92.590881	11.0
92.766273	68.0
92.846466	87.0
93.017555	11.0
93.044823	51.0
93.057419	5485.0
93.364769	23.0
93.743034	28.0
93.98954	12.0
94.225708	51.0
96.583557	32.0
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102.955154	11.0
103.229446	11.0
104.04969	125.0
108.043777	564.0
117.060425	121.0
118.065155	325.0
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124.476151	11.0
125.005905	112.0
129.070236	83.0
144.01651	111.0
155.670837	12.0
168.077744	37.0
180.080353	106.0
182.095291	184.0
183.066513	69.0
190.670776	11.0
192.080887	108.0
194.095581	312.0
195.070206	104.0
206.831161	11.0
210.087982	352.0
212.532654	30.0
234.059723	136.0
240.733704	50.0
246.597992	11.0
248.258179	11.0
254.333084	11.0
274.04834	178.855148
274.055359	429.144836
274.765869	11.0
280.533783	11.0
324.055298	11.0
325.697205	11.0
343.496307	20.0
356.815094	11.0
405.925568	11.0
408.283264	11.0
415.128479	11.0
422.366241	12.0
445.236572	11.0
476.110687	11.0
496.838837	11.0
512.404541	11.0
513.044678	12.0
554.667603	11.0
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600.682129	20.0
606.1297	11.0
677.483826	11.0
691.437805	11.0
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751.084656	11.0
764.904419	11.0
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978.042053	11.0
1015.407715	11.0
1016.734375	150.0
1089.294067	11.0
1164.359619	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229313
PEPMASS=428.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O
INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25)
INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229313
SCANS=17830
45.045155	258.322632
55.018032	77.393585
57.033089	141.278748
70.040146	65.109032
78.034019	83.20536
81.045212	96.307014
83.028168	147.130493
85.02916	74.494659
93.044601	54.169827
103.029274	84.095261
104.036545	90.33828
105.047462	127.967812
109.02948	48.319393
109.044807	8504.380859
109.05336	154.2966
117.044273	80.167633
119.024117	180.59256
120.054848	78.042221
130.039307	217.306854
132.054108	121.265976
133.038788	36.776718
134.058426	604.458069
134.065872	94.025452
136.049637	81.816063
137.040314	71.884674
147.041855	170.056839
147.066483	5920.538086
147.074585	69.146782
148.061768	51.331314
155.051132	161.539948
158.036423	143.723206
161.045563	400.041595
163.061127	168.066162
172.061707	361.73175
173.081223	50.905678
174.076523	232.725708
175.061203	3018.817871
175.070511	116.561653
188.056015	380.137726
190.072418	76.529266
191.057358	122.313721
201.069077	59.580364
201.077408	46.387012
202.072235	5372.538574
202.089462	55.69397
209.059189	37.876362
217.071075	52.240284
229.07103	213.590485
247.084991	82.775139
292.106384	35.532143
401.113464	30.420187
401.125519	104.088173
428.140259	203.518845
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229314
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229314
SCANS=17831
26.803604	32.358471
26.845657	29.767721
45.03376	46.371895
55.725471	10.318793
56.04911	48.940075
64.017647	54.133747
69.069633	62.271301
75.89492	10.563048
77.038513	21.258472
77.307487	12.763079
79.054665	34.530102
81.033676	46.904255
82.039337	15.042981
90.033707	2731.092041
90.043373	56.616199
96.080032	74.173286
96.085876	35.537315
109.044868	1342.893799
115.054428	248.28627
116.048615	82.426178
117.045532	284.281586
118.029236	225.164154
120.044861	45.604893
123.022972	11.292403
125.015984	21.978762
125.359917	17.159386
129.069794	57.696571
130.075195	29.837379
133.044846	235.435776
135.061127	571.279724
144.045776	83.703392
145.039948	1521.66272
145.049515	22.617111
145.811249	39.446224
145.906921	11.433297
145.95163	28.267775
145.988342	20.229668
145.996674	13.021126
146.006699	35.363937
146.02356	38137.835938
146.031387	13.76545
146.058823	43.137287
146.37558	15.227744
146.396866	14.825611
146.686661	15.430494
146.725189	15.871521
146.854584	13.153069
146.911804	21.127003
146.975677	16.099901
147.018829	25.212725
147.059753	224.631042
147.108307	21.85466
147.179718	24.286951
147.378189	13.047787
147.543289	11.217672
147.59433	13.531389
148.006775	14.624919
148.251053	11.009904
148.663666	14.484201
149.075851	342.47287
160.067429	37.43811
162.05574	28.292242
163.04921	75.928505
171.056274	281.727142
173.076141	41.940254
175.092178	133.892624
189.017471	16.456373
189.043976	52.356224
189.065964	40222.777344
189.075974	47.892906
189.082703	292.0112
189.236633	16.568813
189.465576	21.645454
189.481842	11.827101
189.61174	10.727689
189.853409	22.212671
189.957047	23.892363
189.979126	10.792707
190.003403	14.796377
190.055542	17.544994
190.269135	13.756545
190.279587	27.721983
190.410614	12.229771
190.482788	14.7526
190.631744	19.606146
190.657394	17.038942
191.065353	35.226791
191.386246	10.425471
192.110916	34.469398
192.118088	989.359131
218.125259	11.934381
218.134125	149.010849
219.139877	39.307259
258.123627	30.503883
258.173004	10.017633
259.123749	45.647846
344.13858	21.28171
380.17749	2350.69043
380.209564	20.377411
381.183807	129.15451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229315
PEPMASS=384.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain inhibitor I [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)
INCHIAUX=FMYKJLXRRQTBOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229315
SCANS=17832
44.049583	211.627747
86.096291	4042.475098
116.107796	400.052795
128.107666	213.138397
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229316
PEPMASS=406.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain inhibitor I [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
INCHI=InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)
INCHIAUX=FMYKJLXRRQTBOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229316
SCANS=17833
251.171234	10.149968
263.173401	26.540144
388.257385	30.54117
388.262451	13.132584
406.267365	416.097748
406.286621	25.218876
407.265808	24.824043
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229317
PEPMASS=370.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229317
SCANS=17834
22.304663	11.0
34.24086	11.0
42.393936	11.0
43.016941	70.0
53.025085	110.0
53.039955	106.0
79.055229	102.0
81.043571	80.0
82.065819	225.0
83.28006	11.0
94.053505	103.0
95.059875	106.0
108.068497	191.0
109.090179	113.0
110.073357	178.0
111.099022	87.0
121.075722	84.0
122.07238	207.0
122.081886	153.0
135.073151	115.0
142.735809	11.0
148.085907	121.0
148.099289	20.0
176.117493	160.0
189.717743	11.0
195.392792	11.0
204.148315	1195.42749
204.185623	34.0
204.20134	11.0
229.502289	11.0
230.951202	11.0
244.982712	11.0
251.485672	11.0
252.547836	11.0
290.292603	83.0
296.163666	110.0
342.177368	496.0
348.192963	11.0
362.605835	11.0
370.199829	87.0
370.212036	401.0
381.483734	11.0
382.871552	11.0
422.753662	11.0
436.79303	11.0
488.264099	11.0
531.971069	11.0
551.476318	11.0
588.518799	11.0
706.468811	11.0
718.374207	11.0
750.138	11.0
756.137878	11.0
765.912537	11.0
794.178406	11.0
890.971069	11.0
915.230774	11.0
967.627441	11.0
1002.098938	11.0
1104.503784	21.0
1109.562134	11.0
1115.744141	11.0
1172.476929	11.0
1240.996582	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229318
PEPMASS=313.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229318
SCANS=17835
39.023518	144.504272
41.037926	49.600941
43.032749	18.655968
44.049656	183.06311
48.456478	12.141053
53.038811	29.036701
55.054317	4906.56543
55.060963	76.565598
72.044594	234.284653
79.054329	55.447784
83.085327	4284.634766
83.097969	16.304808
105.070312	107.878349
111.082039	44.768597
115.054794	84.045769
117.055779	30.210888
117.070068	430.748474
127.056038	57.213066
128.062027	250.408646
128.069962	40.556797
129.070221	806.595215
130.064697	50.177807
131.072632	152.110275
132.080627	2011.49646
132.093994	33.182392
144.080902	157.872162
146.096939	789.270996
158.096176	252.821716
174.090851	1588.771729
175.122009	197.957153
202.09906	11.720057
203.094116	19.203779
203.103836	26.282425
203.118103	2921.686523
256.159821	24.029997
256.169342	120.991219
285.193542	96.956474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229320
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229320
SCANS=17837
43.054031	126.0
65.580032	11.0
81.069023	101.0
81.806046	32.0
185.120789	126.0
242.092957	57.0
242.628433	22.0
268.115753	103.0
279.091431	99.0
286.123352	146.0
301.144257	88.0
308.824097	11.0
318.150726	103.0
318.181549	24.0
446.098633	11.0
483.403687	72.0
930.230347	11.0
1117.570557	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229321
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
INCHI=InChI=1S/C26H37NO4S/c1-17-8-10-19(11-9-17)25(28)27(20-12-14-21(31-2)15-13-20)22-16-23(32-24(22)26(29)30)18-6-4-3-5-7-18/h6,16-17,19-21H,3-5,7-15H2,1-2H3,(H,29,30)
INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229321
SCANS=17838
41.038715	112.124611
45.033722	734.921387
54.04208	83.504486
55.05452	3639.747803
67.054054	119.361763
69.069191	439.243835
77.038193	828.742859
79.054268	4090.156006
79.060143	110.759766
81.034378	325.222198
81.069878	6270.586426
81.082161	152.231216
91.054993	100.233826
94.064262	582.78772
96.081017	83.64064
97.010223	1785.934448
97.101181	3098.551025
105.070763	201.348892
106.064354	92.361259
107.048653	378.446533
111.080681	12092.401367
111.089706	99.03566
117.068916	82.093071
119.073105	195.555481
121.063736	55.614231
122.06031	540.361023
123.02652	259.687927
125.041321	286.183746
131.085083	132.954971
133.087784	113.626793
144.081238	133.032486
147.105148	170.156052
150.03508	82.103157
151.059448	154.447418
155.089127	41.780537
158.096405	88.360489
161.039581	90.338181
165.073166	1391.421997
170.099487	135.52417
178.027283	42.810261
178.066895	134.549438
178.077377	75.254333
179.034393	107.288788
179.075363	183.030243
192.084839	248.76268
196.111359	95.52346
206.063873	3151.099365
207.115845	96.089737
216.084503	344.065582
218.063431	175.884399
218.098938	72.178429
225.15271	518.626465
228.084	95.795761
230.101837	228.105286
232.08107	394.086578
240.085114	181.88591
242.099152	2139.42749
244.079468	843.189636
244.113129	161.880676
252.140778	181.622345
256.115845	92.720795
258.09259	999.483765
258.131439	2684.465576
258.210083	22.772758
268.115662	4468.580078
272.111206	384.409393
285.173462	54.449188
286.099854	82.042648
286.112518	134.856064
286.125458	20085.070312
286.14624	107.102211
287.047729	66.375877
288.120148	467.998016
290.152588	149.186508
300.141418	16075.991211
301.158569	234.499985
302.128265	57.943806
318.15274	8916.767578
320.147491	297.745728
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229322
PEPMASS=564.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCCCCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C31H41N5O5/c1-3-4-5-6-7-8-9-13-16-26(37)41-25-18-24(36-20-33-28-29(36)34-31(32)35-30(28)39)21(2)23(25)19-40-27(38)17-22-14-11-10-12-15-22/h10-12,14-15,20,23-25H,2-9,13,16-19H2,1H3,(H3,32,34,35,39)
INCHIAUX=MVASCDWCSCWNDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229322
SCANS=17839
57.069843	105.316956
65.038857	842.055298
67.054718	71.083138
79.054535	219.826218
81.070084	788.585327
85.099083	158.216705
91.032234	21.232914
91.054352	36938.648438
91.065071	636.460083
91.241707	10.737207
91.331741	48.205898
91.337662	46.95694
91.720917	31.969465
95.085548	89.54451
109.064117	121.978546
110.034988	313.278656
135.03038	1466.42688
142.057938	97.313011
152.029327	49.960224
152.056717	14770.610352
153.041443	225.076004
153.054672	189.341904
242.102356	35.43063
378.151917	81.585541
504.215302	65.270798
564.314941	171.191238
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229323
PEPMASS=540.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Olacaftor [M+H]+
PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00016229323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229323
SCANS=17840
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444.138702	4460.383789
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457.13913	164.041
484.16925	108.551521
540.232239	8596.21582
542.236328	130.826874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229324
PEPMASS=423.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1373268-67-7 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XNUNVQKARNSSEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229324
SCANS=17841
24.103502	11.0
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1287.018311	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229325
PEPMASS=266.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=anisomycin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3
INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229325
SCANS=17842
20.37001	61.584328
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188.107315	1005.561218
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206.11792	3246.414062
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224.137222	98.795341
225.134796	41.749382
266.141663	115.83741
607.46814	12.294244
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229326
PEPMASS=704.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Inarigivir soproxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CJCYTUJOSMYXLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229326
SCANS=17843
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229327
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=XIIOFHFUYBLOLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229327
SCANS=17844
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510.221985	34.341763
510.235199	51.233231
526.258118	130.000641
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229328
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mezigdomide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc(F)c(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)cc1
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INCHIAUX=YTINZZFBHWSAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229328
SCANS=17845
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335.139771	2926.688965
336.123108	448.368927
363.134125	3568.202637
457.199219	360.748199
568.146118	43.869209
568.235718	2718.158203
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229329
PEPMASS=301.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorcyclizine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
INCHI=InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
INCHIAUX=WFNAKBGANONZEQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229329
SCANS=17846
32.013222	60.779129
56.048618	24.377047
61.97551	59.300209
70.064201	159.216309
87.090263	40.896618
98.999405	25.169939
139.05191	64.973953
165.022141	27.995068
165.069656	17581.4375
165.08197	44.630596
165.772476	13.505221
166.01384	29.887619
166.077606	23891.322266
166.093491	96.208412
166.100632	38.41333
166.106308	25.123583
166.155548	21.324417
166.241394	34.788368
166.2957	16.051168
166.642395	16.781237
166.787903	29.03611
166.824417	24.166889
166.847931	15.761719
166.92424	18.311922
166.982513	23.241737
167.091293	170.830444
167.162598	10.983258
167.174774	31.046833
167.872803	18.417007
183.081177	169.550064
193.076263	204.52565
199.032471	117.582878
201.04657	23274.742188
201.063919	67.599976
201.265762	38.48457
201.467865	19.925079
202.167419	10.177439
202.831467	13.580055
202.941879	27.425741
203.0439	1858.933594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229330
PEPMASS=454.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BTRX-335140 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc2c(C)c(-c3nc(C)no3)c(N3CCC(NC4CCOCC4)CC3)nc2c(F)c1
INCHI=InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
INCHIAUX=CQOJHAJWCDJEAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229330
SCANS=17847
41.039261	64.264351
42.033554	82.803658
53.03862	119.805252
55.054478	686.072205
67.056084	242.529129
68.049103	61.50087
69.628349	32.303062
70.064651	117.383141
80.048889	51.379276
82.064804	108.377037
85.063873	171.430634
95.062134	72.617012
96.081093	97.710175
133.045425	80.827713
140.10701	112.573044
141.110214	33.418793
146.050308	20.843983
160.055328	346.769928
161.064407	73.443062
161.076279	91.195786
173.061707	85.088608
174.057861	74.415833
174.067871	75.523758
176.087296	134.802383
188.074997	44.270672
188.087265	465.34848
188.093155	12.443639
188.102966	41.256943
203.098343	341.297668
213.080612	77.455193
216.081879	357.796143
221.088852	56.935215
227.097107	50.498013
229.064697	40.329021
229.11113	59.051998
230.077194	32.373932
230.086746	52.916042
230.108643	384.0495
231.093231	121.233223
234.088501	22.031675
234.094009	72.828743
241.083466	37.395893
241.113953	38.40213
242.108658	143.465744
243.074905	96.978935
243.080643	499.631287
243.092972	795.081482
243.106415	21.174255
243.11705	425.294128
255.126358	49.788799
256.090454	45.401482
256.124054	159.755859
257.112762	29.766148
258.103607	9837.19043
258.113831	36.125427
258.125519	71.786957
258.843719	25.274172
262.497894	10.136393
268.102173	13.51096
268.124084	42.037949
269.109558	199.818207
269.144379	38.213234
282.647369	38.637863
284.112488	35.596333
284.120056	500.434387
285.115326	38.775349
287.130646	329.171204
296.156311	105.162407
297.129211	77.549393
297.138885	892.162842
297.152283	121.409698
298.149902	36.663048
298.9133	11.307487
299.105072	45.103733
299.116882	92.022766
299.130066	24035.267578
299.149994	104.311157
299.337067	18.288815
300.110718	15.528587
300.382751	23.401241
300.507996	19.544655
300.842285	15.060225
300.989075	30.963806
301.12674	21.41453
301.302185	13.509628
312.151367	1014.340332
312.185822	56.158714
313.140717	87.291626
325.136139	77.991966
325.146881	180.207718
352.972961	39.820183
353.096313	10.518162
353.177521	7863.439453
353.198975	53.20668
353.207703	41.323654
354.655396	22.864433
355.196075	15.758972
454.261475	799.609863
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229331
PEPMASS=496.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-986158 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(-c2cnc3c4c(cc(C(C)(C)O)cc4)n(C(c4ccccc4)C4CCOCC4)c3c2)n(C)nn1
INCHI=InChI=1S/C30H33N5O2/c1-19-28(34(4)33-32-19)22-16-26-27(31-18-22)24-11-10-23(30(2,3)36)17-25(24)35(26)29(20-8-6-5-7-9-20)21-12-14-37-15-13-21/h5-11,16-18,21,29,36H,12-15H2,1-4H3
INCHIAUX=KGERZPVQIRYWRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229331
SCANS=17848
20.312124	35.101097
24.981136	41.447723
41.038769	13.327006
42.811745	12.670211
45.033348	44.676712
54.887093	16.387865
59.049454	172.26944
65.038773	210.060089
67.053879	597.016357
69.069969	49.820385
70.074585	49.099888
71.050018	135.762619
79.054062	169.501297
80.046654	10.05659
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83.049713	243.68782
91.030121	43.312706
91.054436	14871.301758
91.066132	115.611298
91.690964	19.700127
97.064148	86.201065
105.033485	96.524117
105.042831	48.468029
105.070274	549.002686
106.084206	12.358262
107.048752	65.459671
107.087349	37.655964
115.054443	1031.091675
116.056023	28.892338
117.069748	756.594971
118.065147	245.46402
119.059021	66.049065
127.054443	83.690788
128.062271	570.803772
129.069809	9965.783203
129.081909	124.192093
129.774597	19.067898
129.930923	10.436755
130.067169	68.331635
130.121384	12.844192
130.634766	12.472624
131.085205	2684.417725
131.404343	18.259806
132.630585	10.065187
141.070038	90.452301
142.077606	916.971069
145.101135	1382.285522
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155.085327	37.421474
157.101013	2458.212891
157.115677	64.863609
175.111603	122.489334
207.095917	35.447266
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236.118622	367.434967
236.130981	27.35684
237.114975	93.293129
248.112473	36.25293
253.130615	153.183365
261.125977	108.130241
264.126343	238.303299
265.113281	34.461269
265.138245	66.308723
266.13092	71.98613
267.139313	14.015733
267.149567	35.502647
276.150024	280.130768
278.119293	96.802345
278.128265	887.119019
279.136536	3968.568848
292.143158	15.651963
293.153534	697.295654
294.150635	181.178665
294.159851	8513.173828
294.174316	26.761824
295.15625	26.439528
304.155304	328.494537
321.158447	47.638485
321.374725	24.643375
322.16629	5439.191406
322.178925	100.771629
322.194427	22.578007
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323.177094	18.275301
453.240204	1497.585571
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454.230774	32.888279
468.242981	13.521068
468.257629	10.605754
468.263733	1993.597412
468.282288	89.203423
496.252136	35.089176
496.271545	4417.039551
496.293976	26.930149
497.279907	10.622173
498.300293	29.180592
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229332
PEPMASS=625.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PPL-100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)NC(C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
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INCHIAUX=QAHLFXYLXBBCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229332
SCANS=17849
34.960461	47.423252
55.053173	55.443775
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71.355659	37.280888
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96.081398	68.743134
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104.049118	95.139977
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115.053513	189.205185
116.106941	3260.074463
116.118279	60.24482
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125.095383	49.744507
125.114159	83.960777
126.091835	245.152878
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140.144821	119.127136
141.101166	61.037842
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153.100601	72.142273
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156.010757	4266.334961
156.02626	46.822765
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167.085098	3776.571289
167.093567	66.648674
170.153259	224.739395
172.170715	990.611877
172.818283	23.677103
173.187592	14.840575
176.070221	131.735962
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179.085205	5623.290527
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189.194992	188.124252
193.10144	83.990425
194.089478	21.379772
194.094772	117.254715
196.112595	734.865479
199.162125	66.797485
199.18071	2095.242432
204.078842	160.003967
210.128708	556.75
211.111908	1874.906006
222.04039	31.318203
222.091827	1802.711792
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230.125519	91.01416
254.100784	47.885864
254.117188	5796.676758
254.134476	91.093468
267.113007	105.151367
288.13623	37.876415
291.193329	18.302589
326.190918	119.651268
344.199463	517.843201
347.17395	94.776756
365.185516	286.341309
379.205597	480.590302
397.208069	105.159348
408.226501	54.481934
420.263977	210.266281
438.274536	52.786213
452.289703	438.340973
452.295471	148.419342
470.301392	734.784546
622.956787	38.201756
625.311035	39.075478
627.279724	10.143604
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229333
PEPMASS=494.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)Cc2ccccc2)C(OC(=O)CCCCC)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C26H31N5O5/c1-3-4-6-11-21(32)36-20-13-19(31-15-28-23-24(31)29-26(27)30-25(23)34)16(2)18(20)14-35-22(33)12-17-9-7-5-8-10-17/h5,7-10,15,18-20H,2-4,6,11-14H2,1H3,(H3,27,29,30,34)
INCHIAUX=SWHGDCJAPUGVNV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229333
SCANS=17850
31.57383	42.668209
53.038429	55.00164
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71.08609	255.721054
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134.047241	54.506435
135.029846	1948.072632
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152.056473	11893.082031
152.067093	129.199127
153.040405	103.219421
153.054535	594.849304
242.102707	174.816315
343.186615	21.83255
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229334
PEPMASS=426.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc(=O)c2c([nH]1)n(C1OC(CO)C(O)C1O)c(NCCCN1CCOCC1)n2
INCHI=InChI=1S/C17H27N7O6/c18-16-21-13-10(14(28)22-16)20-17(19-2-1-3-23-4-6-29-7-5-23)24(13)15-12(27)11(26)9(8-25)30-15/h9,11-12,15,25-27H,1-8H2,(H,19,20)(H3,18,21,22,28)
INCHIAUX=VBIUCKRXKOQEGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229334
SCANS=17851
55.018295	249.050919
75.046486	111.711494
85.028915	82.875847
85.075912	367.247253
97.54287	43.762417
100.075569	1886.606567
111.065269	40.560661
128.107132	1745.754028
137.081985	1186.851074
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162.040222	317.302063
162.077637	467.292969
165.078217	516.358337
166.059219	606.358032
179.0672	3099.783203
190.072495	1805.022705
207.098495	38127.789062
208.626602	21.58956
294.155945	10.868574
294.167236	14169.22168
294.285767	31.603107
725.912292	10.27746
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229335
PEPMASS=292.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(CO)C(O)CC1n1cnc2c(OC)nc(N)nc21
INCHI=InChI=1S/C13H17N5O3/c1-6-7(4-19)9(20)3-8(6)18-5-15-10-11(18)16-13(14)17-12(10)21-2/h5,7-9,19-20H,1,3-4H2,2H3,(H2,14,16,17)
INCHIAUX=BIFQVOPAFPYSHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229335
SCANS=17852
35.422943	25.679766
37.006725	30.083389
38.012913	66.606865
39.02356	506.258514
41.038887	764.985229
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42.033932	273.879547
43.018711	387.515472
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51.024742	62.216965
53.03867	1305.693115
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55.018551	102.218285
55.054436	95.224953
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66.046669	194.421494
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77.038719	655.824219
79.029099	82.59108
79.054123	5516.138672
79.062119	159.069336
80.023941	287.191101
81.006187	32.627544
81.048271	58.246086
81.069977	7008.163574
82.040222	730.906982
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85.064095	207.883163
91.053795	545.897522
92.024422	179.285324
93.007576	122.606926
94.040367	786.322327
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96.055191	111.649704
97.040245	46.225006
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106.991249	16.377892
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107.034714	1550.375854
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109.026405	563.391907
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109.065109	237.127731
110.034683	3721.344238
121.049973	1554.379761
124.051003	1060.277588
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134.046036	6741.782227
134.054199	269.171844
134.060394	22.918758
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135.030258	4049.814697
136.178879	12.504456
148.063248	143.750229
149.045624	15298.100586
149.055923	86.676994
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150.040848	184.651123
150.072617	13.794984
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151.048996	1249.253906
153.039139	121.279297
153.04393	91.335411
154.043976	93.600586
166.031097	31.321268
166.072205	30700.628906
166.085754	107.806442
166.452637	18.597151
166.769073	26.657858
166.794205	31.261599
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167.009415	13.18347
167.055283	288.205597
167.065582	135.990448
178.073013	194.668793
205.094101	12.92794
244.121674	339.145111
256.121887	72.274109
274.130676	51.569012
292.141418	496.632751
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229336
PEPMASS=460.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=13484-66-7 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=P(O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)
INCHIAUX=DWVANBHPEPSMOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229336
SCANS=17853
21.591024	11.0
30.482779	11.0
32.815018	11.0
33.546009	11.0
35.438618	11.0
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340.174133	89.0
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620.121887	11.0
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1000.638245	11.0
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1202.624268	11.0
1211.507812	11.0
1228.029541	11.0
1253.055176	11.0
1273.261963	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229337
PEPMASS=339.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1OC(C#N)(n2ccc(N)nc2=O)C(O)C1O
INCHI=InChI=1S/C14H18N4O6/c1-7(2)12(21)23-5-8-10(19)11(20)14(6-15,24-8)18-4-3-9(16)17-13(18)22/h3-4,7-8,10-11,19-20H,5H2,1-2H3,(H2,16,17,22)
INCHIAUX=OSRWNARMUAPZFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229337
SCANS=17854
24.165998	54.566349
41.038269	82.472649
42.03371	179.040634
43.018303	191.185654
43.054848	220.173889
53.018257	93.120407
55.018074	129.943405
57.806541	50.476402
67.028908	418.351562
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71.049904	295.690643
85.02951	217.141617
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94.039886	3131.586426
94.058067	86.727905
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96.007866	268.398285
112.030907	97.859451
112.050583	71179.484375
112.063103	818.900269
112.357552	40.565453
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112.48381	40.492252
112.508804	17.302397
112.708267	11.332474
112.889793	42.421337
112.950439	21.781662
113.047531	725.598511
113.162796	32.373085
114.159355	21.021227
122.02417	102.483406
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229338
PEPMASS=416.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7132100 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=S1(=O)CC(S(=O)(=O)c2ccccc2)c2c(OCc3cnccc3)cccc21
INCHI=InChI=1S/C20H17NO5S2/c22-27(23)14-19(28(24,25)16-7-2-1-3-8-16)20-17(9-4-10-18(20)27)26-13-15-6-5-11-21-12-15/h1-12,19H,13-14H2
INCHIAUX=RASQDPGPVPJOFA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229338
SCANS=17855
65.038971	2446.784424
65.636078	15.4168
65.681854	15.72295
79.04155	452.197784
91.054298	55.511639
92.049278	27651.958984
92.059738	175.515564
92.32811	44.920582
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93.057083	30754.556641
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93.267967	22.60216
93.522354	36.286102
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93.894424	34.340328
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106.065552	99.673767
108.044136	1659.531128
110.060661	95.085075
117.055397	314.707855
118.065086	1184.264038
119.048538	67.723289
125.005554	936.790588
143.019104	127.672783
167.071564	84.29435
168.081787	143.353043
180.081757	68.41571
181.085297	78.962982
182.096909	811.142822
183.010361	75.929359
183.067276	100.416153
184.076401	70.922226
184.104919	92.541458
193.086609	109.528954
194.09697	863.134216
196.075729	637.320496
209.083588	38.221004
210.09137	2228.223145
211.09877	2555.563965
211.119934	44.228504
228.047638	176.024475
234.057236	270.679718
239.036942	148.950958
274.041626	109.224976
274.052948	2211.788574
448.749634	10.48597
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229339
PEPMASS=450.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O
INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25)
INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229339
SCANS=17856
22.930653	11.0
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624.525818	20.0
704.291382	20.0
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894.096375	20.0
963.469849	20.0
1033.273071	20.0
1131.845459	20.0
1144.264893	20.0
1261.38623	12.0
1275.908569	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229340
PEPMASS=428.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)Cc2ccccc2F)C(O)C1O
INCHI=InChI=1S/C20H18FN5O5/c21-12-4-2-1-3-11(12)7-16(27)30-8-14-17(28)18(29)20(9-22,31-14)15-6-5-13-19(23)24-10-25-26(13)15/h1-6,10,14,17-18,28-29H,7-8H2,(H2,23,24,25)
INCHIAUX=BALQJNDYDKHJEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229340
SCANS=17857
43.029205	110.30407
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274.094727	154.522461
292.10498	108.985756
428.137085	264.437592
1105.141357	44.702652
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229341
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229341
SCANS=17858
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343.1474	30.373972
380.17691	2025.227417
380.188843	14.000792
380.21347	11.806665
381.167358	54.199368
381.177002	222.458527
381.191406	39.382847
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229342
PEPMASS=370.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pirodavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ccc(OCCC2CCN(c3nnc(C)cc3)CC2)cc1
INCHI=InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
INCHIAUX=KCHIOGFOPPOUJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229342
SCANS=17859
22.849497	12.0
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370.211823	3615.55542
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444.487793	11.0
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487.535492	11.0
965.28418	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229343
PEPMASS=384.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Calpain inhibitor I [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O
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INCHIAUX=FMYKJLXRRQTBOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229343
SCANS=17860
43.018253	15.221466
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44.050137	159.381134
55.0546	23.105568
58.030106	13.617915
69.072556	11.63217
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140.069901	13.910122
156.102005	21.884552
183.186401	11.150668
194.154144	10.694068
229.188293	14.632385
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229344
PEPMASS=313.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=praziquantel [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
INCHI=InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
INCHIAUX=FSVJFNAIGNNGKK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229344
SCANS=17861
35.727867	25.230406
39.025166	80.822105
41.039082	101.788193
44.049759	127.604614
55.054428	4897.221191
72.045067	325.796631
83.085396	4350.192383
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91.053757	104.578613
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128.062866	182.579605
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144.080597	237.699646
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158.095627	189.71022
174.091492	1694.612549
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203.117493	3128.02832
203.134354	29.489534
256.166718	210.976105
285.198273	105.983841
313.193817	60.163551
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229345
PEPMASS=460.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229345
SCANS=17862
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1080.458984	80.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229346
PEPMASS=482.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=914778-92-0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1CCC(N(C(=O)C2CCC(C)CC2)c2c(C(=O)O)sc(C3=CCCCC3)c2)CC1
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INCHIAUX=LNYKGELUODVSNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229346
SCANS=17863
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229347
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MVASCDWCSCWNDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229347
SCANS=17864
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153.184174	35.40419
564.310913	89.614594
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1101.718872	10.501879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229348
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHOUNZMCSIHKHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229348
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203.061768	175.89653
216.035706	59.018291
216.046219	106.897316
230.069016	78.880318
231.055786	115.513573
233.072815	1171.795288
243.095047	33.581966
259.089966	89.333382
271.086975	92.622871
272.104156	115.851807
286.143585	66.562775
287.118866	3750.708252
289.061584	14.132895
289.134888	2657.298096
298.136017	282.509186
299.118286	1205.734863
305.131439	105.025711
309.137177	98.278458
313.134766	219.816772
314.129211	249.937805
325.170593	102.757561
327.150543	1529.112061
341.164978	176.275421
355.218445	631.816406
358.238983	80.008659
365.201508	425.928894
381.223846	18.496021
382.229034	234.453201
383.213837	8247.063477
383.239807	99.062119
385.212067	104.517799
400.079865	51.470608
401.224518	239.491486
427.098328	30.166376
427.115295	380.37912
444.138977	872.96228
446.344025	10.011752
456.135834	104.113091
540.233032	2962.931641
542.245361	108.558441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229349
PEPMASS=298.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=374750-30-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(O)C(O)C(CO)OC1n1cnc2c1[nH]c(N)nc2=O
INCHI=InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6,9,17-18,20H,2H2,1H3,(H3,12,14,15,19)
INCHIAUX=NVKAMPJSWMHVDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229349
SCANS=17866
61.0289	173.020782
71.012093	54.457085
82.040359	137.899643
85.029289	291.380829
99.043655	80.659615
107.034676	75.389786
109.050293	293.351257
110.034859	2031.876099
110.769089	18.936636
134.04567	296.684265
135.030151	3988.763916
152.056702	8340.916016
152.06839	107.193153
153.039017	127.778061
153.053223	108.763664
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229350
PEPMASS=513.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229350
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229350
SCANS=17867
121.050758	55.223438
133.050842	495.299347
135.052444	15.170476
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148.061676	268.892303
160.06218	307.778656
175.07251	9533.044922
175.092972	53.077942
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176.069611	144.848587
176.222351	21.553488
178.032227	4830.430176
178.041626	65.345032
267.11795	83.472137
352.066193	41.137821
352.078308	167.08017
352.097443	17828.947266
352.117889	99.125015
352.99649	11.869651
353.523438	17.492357
354.090027	426.333466
513.149475	53.84148
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229351
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229351
SCANS=17868
39.022785	274.943329
39.025757	56.72879
41.038944	956.582642
42.033871	739.20105
43.054867	809.264709
44.048103	98.995972
53.038097	135.221146
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55.05397	504.502106
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58.432526	15.358742
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65.038811	465.526428
67.041847	529.271179
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68.049316	664.641846
69.070251	827.092896
69.077896	93.063248
72.080872	111.960373
79.054382	1666.307861
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81.069794	12158.379883
81.08445	115.767509
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84.596413	12.261598
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86.872017	18.764643
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110.059761	5759.733398
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120.044167	98.21801
121.100235	216.877258
122.945107	52.85878
123.116852	12212.043945
123.132729	54.620857
124.125465	90.166428
124.195168	22.861183
126.010414	9925.886719
126.021004	165.574402
126.029137	55.588654
128.007324	441.229431
128.025558	619.991272
138.011032	255.973541
138.127701	59.882706
140.145386	304.940704
154.005203	3272.211914
154.01857	45.57732
155.034531	140.940689
156.001785	164.166351
181.018539	67.722694
183.149445	318.40155
199.022827	100.541367
207.033936	36.565128
209.011261	454.56604
211.007324	107.429741
222.043472	42.381268
229.052948	105.428764
230.058777	41.172176
239.056808	268.419861
247.062515	231.652939
247.06813	13.803066
248.046707	61.526176
265.073578	13175.256836
265.095276	58.148308
266.752075	50.014744
321.130676	34.848377
321.138153	85.795471
338.162842	1138.033325
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229352
PEPMASS=438.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
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INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229352
SCANS=17869
42.034184	766.694519
43.054306	110.637695
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56.049522	1749.270142
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127.084984	74.686699
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131.117859	78.608444
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143.131592	355.149139
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144.705582	11.76639
152.129791	38.679417
153.140442	110.881325
169.133911	161.563278
171.1492	21499.203125
171.164413	106.450584
172.241608	27.488588
172.289948	13.156856
239.074371	52.615471
244.058823	77.652031
248.067902	649.630493
258.037872	1475.705933
262.048767	214.321167
274.085114	59.343269
275.09021	144.875977
275.096375	79.543976
280.040039	4194.467285
280.057556	113.360565
280.069641	39.1586
290.085693	83.289597
308.072937	1643.072021
351.114655	56.144943
369.13208	65.613419
373.143341	196.364014
378.16571	208.871567
398.16922	1489.334595
398.188324	81.409988
418.173981	78.796875
438.18219	13904.270508
439.215759	64.620705
439.23468	61.867649
440.237793	18.600458
440.461914	25.55279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229353
PEPMASS=568.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
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INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229353
SCANS=17870
44.97934	161.144699
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570.314514	451.797821
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229354
PEPMASS=311.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C13H18N4O5/c1-7(2)15-9-3-4-17(12(21)16-9)13(6-14)11(20)10(19)8(5-18)22-13/h3-4,7-8,10-11,18-20H,5H2,1-2H3,(H,15,16,21)
INCHIAUX=RXVZUIKGPMPPBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229354
SCANS=17871
39.02309	205.571732
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112.050438	52141.839844
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154.096893	24478.683594
154.111115	115.120102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229355
PEPMASS=544.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C28H29N7O5/c1-15-18(13-39-26(37)21(29)16-8-4-2-5-9-16)20(40-27(38)22(30)17-10-6-3-7-11-17)12-19(15)35-14-32-23-24(35)33-28(31)34-25(23)36/h2-11,14,18-22H,1,12-13,29-30H2,(H3,31,33,34,36)
INCHIAUX=YILXYMYLDCQAPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229355
SCANS=17872
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152.087173	25.981436
153.055283	69.494537
164.057373	34.067165
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184.111847	57.124588
197.095886	90.714279
214.122833	195.428711
240.099442	75.39872
242.103378	345.327179
242.116455	204.227097
260.121155	86.48748
347.175049	73.342331
365.185822	304.068146
393.166107	294.733307
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229356
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016229356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229356
SCANS=17873
51.023411	84.338799
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163.039001	23949.787109
163.05368	219.774063
163.936157	21.141695
181.048126	19.930944
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229357
PEPMASS=485.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AZMARVAFKQUVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229357
SCANS=17874
38.015419	81.546608
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282.16983	538.214233
282.178619	126.659782
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285.184296	52.249611
358.150818	270.950531
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440.229462	3290.13208
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485.251068	3474.602539
485.2789	52.602974
486.784637	33.038071
487.240662	24.940174
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229358
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
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INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229358
SCANS=17875
43.022598	14.421924
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149.032211	4127.891113
250.070251	316.740906
251.053253	2549.821777
268.07962	2884.868896
269.070984	74.667763
394.122498	1017.39093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229359
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
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INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229359
SCANS=17876
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228.087646	105.658516
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229360
PEPMASS=473.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linagliptin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LTXREWYXXSTFRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229360
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229362
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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INCHIAUX=CFRUKNYMDAGASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229362
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229363
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CHARGE=1
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SPECTRUMID=CCMSLIB00016229363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229363
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229364
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229364
SCANS=17881
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331.162811	215.565094
332.116119	36.672409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229365
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=UPWYNVGITRBOAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229365
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229366
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00016229366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229366
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229367
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016229367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229367
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241.04567	56.751202
247.038544	2673.895996
247.049667	27.550226
248.030716	51.766701
248.066818	2299.711182
249.074921	128.609528
262.019775	569.001953
289.030212	3594.310547
289.053619	19.264479
290.04068	74.480553
290.649902	16.98834
291.062408	21.231411
316.053741	170.175613
317.049255	170.183716
317.061951	2723.247803
319.077148	46.610909
346.060089	106.869362
346.068848	33.775383
347.072296	244.826935
395.064423	27.914095
466.100006	17.660124
571.930908	23.934162
593.330444	35.739609
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229368
PEPMASS=572.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229368
SCANS=17885
95.035797	93.500038
110.04744	90.977257
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136.026077	297.629242
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150.018875	970.546326
150.028946	109.126396
152.034561	34.22987
163.036911	528.378296
164.059082	100.105568
165.071304	45.971375
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179.046066	243.336319
183.060181	180.674042
183.065109	73.016747
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190.061676	479.955933
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192.052673	40.841293
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203.067307	74.141617
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214.046967	35.211712
214.058777	8689.626953
214.073273	216.702271
214.083939	37.091751
214.110657	19.672272
215.0755	54.04134
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215.089523	25.68454
218.051208	67.981247
218.056107	112.732292
219.063721	1483.523926
227.032578	353.815277
227.979401	19.222767
233.021713	34.954475
235.067886	53.844757
236.063583	60.64069
246.786987	28.077415
247.001617	48.867771
247.023422	109.80307
247.038757	53519.511719
247.057907	415.111694
247.06813	51.299377
247.238068	47.523552
247.250153	10.502654
247.298141	12.919776
247.495209	44.377407
247.50528	48.83643
247.62973	15.566142
248.051651	73.622406
248.066559	10066.454102
248.203003	14.52788
248.28096	25.568348
248.289185	19.528849
248.326309	11.956464
248.476807	17.909815
248.522888	21.052311
248.575317	12.620398
248.613159	11.806296
248.643204	22.001253
248.758163	21.052311
248.961731	11.242164
249.034103	1464.496216
249.055786	20.060312
249.255173	10.389401
250.079712	381.015106
250.456451	18.006397
262.051697	145.611313
294.074493	19.484852
295.078613	344.858002
324.080902	250.783066
324.086792	32.199253
431.607056	41.269196
443.669495	14.380869
496.113525	58.083473
496.119232	40.018211
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229369
PEPMASS=610.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229369
SCANS=17886
38.963459	170.161819
164.072342	20.436399
173.983139	49.616634
200.992752	142.919495
244.012527	115.201202
247.037811	162.766693
248.046707	19.718922
248.06691	167.573578
277.992615	37.91378
279.992737	48.38895
305.004395	421.901245
307.000702	50.02879
332.030731	42.586349
333.036072	491.062012
333.055298	22.411398
334.031677	24.343821
337.130676	13.613542
363.046417	36.32193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229370
PEPMASS=491.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229370
SCANS=17887
22.070681	11.0
44.049767	99.0
59.968826	11.0
69.070396	84.0
83.474579	11.0
88.218102	11.0
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129.069443	85.0
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187.89534	11.0
204.352951	11.0
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216.169678	122.173569
216.179749	201.826431
219.91243	51.0
224.738907	11.0
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244.134171	124.0
251.215561	25.0
265.461914	11.0
275.024963	11.0
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288.157043	86.0
375.252686	76.0
431.959534	11.0
475.337799	73.0
484.396545	11.0
575.241028	11.0
631.520996	11.0
756.532104	11.0
913.213196	11.0
988.814331	11.0
1031.279785	11.0
1161.355347	11.0
1185.73877	11.0
1203.522461	11.0
1221.262695	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229371
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229371
SCANS=17888
91.059052	31.739426
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273.192474	140.71254
327.167175	121.577034
396.265472	210.633209
414.256836	113.695274
414.272522	7636.519043
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415.291473	96.885422
416.272064	56.307911
513.342224	1177.621582
514.340149	112.58226
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229372
PEPMASS=444.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCOC(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O
INCHI=InChI=1S/C20H33N3O8/c1-2-3-4-5-6-7-8-9-12-29-20(27)30-13-14-16(24)17(25)18(31-14)23-11-10-15(22-28)21-19(23)26/h10-11,14,16-18,24-25,28H,2-9,12-13H2,1H3,(H,21,22,26)
INCHIAUX=BLDCHOZRBSIBHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229372
SCANS=17889
38.015419	68.350945
39.02293	295.93335
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42.042213	117.624962
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71.084961	289.053253
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81.044212	240.224808
82.040031	56360.402344
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111.042587	30783.914062
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127.855392	80.551811
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127.91423	119.067932
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127.958458	88.870567
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127.992851	148.997742
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128.009995	194.520325
128.018372	200.047836
128.027222	458.924072
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128.04567	615856.5625
128.059204	40239.675781
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128.216827	71.050858
128.365341	161.971466
128.373459	1608.002686
128.380875	1868.136719
128.804291	58.746208
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129.04155	1062.950928
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152.043274	79.624908
159.028778	540.826416
170.056122	446.563171
177.041153	81.643692
206.055359	70.337883
242.075073	114.993774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229373
PEPMASS=623.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)
INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229373
SCANS=17890
42.035374	78.797371
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302.116974	335.667725
367.118378	170.937881
394.129578	477.369232
512.170288	3392.3125
513.174255	1233.624023
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229374
PEPMASS=645.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)
INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229374
SCANS=17891
38.963753	66.986443
91.054436	122.89315
112.050545	83.400047
134.034393	121.443115
188.043915	63.069668
482.132782	114.418671
509.148529	50.597424
534.155334	25.610611
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229375
PEPMASS=507.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8457 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1
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INCHIAUX=LDDBKIFZPGDEND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229375
SCANS=17892
38.944862	142.0
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429.072235	149.0
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431.129944	384.240173
433.093475	167.148529
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443.151978	80195.0
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453.140167	144.0
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474.133545	4515.019043
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488.529205	144.0
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489.005493	221.31395
489.048737	180.0
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489.094482	245.0
489.117981	381.0
489.156464	277785.0
489.183014	21769.0
489.346588	467.522888
489.813904	858.904114
489.829498	142.0
490.059387	150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229376
PEPMASS=489.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8457 [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1
INCHI=InChI=1S/C24H25F3N4O3S/c1-13-8-14(10-15(9-13)30-21-28-7-5-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)6-4-16(19(32)33)22(2,3)12-23/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)
INCHIAUX=LDDBKIFZPGDEND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229376
SCANS=17893
21.231749	11.0
37.681099	11.0
48.217663	11.0
323.771057	11.0
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489.157715	106.0
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530.94043	11.0
693.368896	11.0
773.351257	11.0
1191.001465	11.0
1200.538452	11.0
1267.936768	11.0
1290.699097	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229377
PEPMASS=521.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229377
SCANS=17894
70.028664	294.750427
72.044273	339.915741
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103.05455	381.435852
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125.01516	1470.212402
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272.019501	134.37085
272.064087	101661.695312
272.084076	2957.848145
272.551208	150.044266
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273.798798	44.540367
273.851196	43.302345
274.762665	29.48794
283.089142	818.387939
316.074951	232.504349
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229378
PEPMASS=543.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229378
SCANS=17895
137.133118	79.728844
242.07872	1044.172241
271.119507	191.823685
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229379
PEPMASS=541.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3
INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229379
SCANS=17896
39.022728	372.03302
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43.017651	241.362747
43.05442	2391.19873
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365.210693	60.699699
393.205414	610.347656
436.25415	58.445557
523.306824	680.311279
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229380
PEPMASS=523.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciclesonide [M-H2O+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3
INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229380
SCANS=17897
46.065388	109.0
117.926201	11.0
360.096191	11.0
404.633606	20.0
1005.39856	11.0
1024.311157	11.0
1237.342163	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229381
PEPMASS=544.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
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INCHIAUX=YILXYMYLDCQAPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229381
SCANS=17898
65.038467	67.268875
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81.069305	163.047775
91.05423	4575.80957
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106.064743	729.725525
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135.028534	79.762299
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150.055954	24.116264
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184.114044	40.976379
214.116394	30.50873
214.124039	43.783806
214.13031	44.066246
242.103409	97.376152
260.114044	34.541222
365.182648	46.078201
365.188721	66.596718
393.165741	132.316544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229382
PEPMASS=485.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O
INCHI=InChI=1S/C24H32N6O5/c25-13-24(19-7-6-17-22(26)27-14-28-30(17)19)21(32)20(31)18(35-24)12-34-23(33)15-8-10-29(11-9-15)16-4-2-1-3-5-16/h6-7,14-16,18,20-21,31-32H,1-5,8-12H2,(H2,26,27,28)
INCHIAUX=AZMARVAFKQUVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229382
SCANS=17899
39.023529	97.187653
42.035599	147.856461
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55.054451	6557.378906
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93.056976	150.39772
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110.059875	437.300842
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111.104256	491.877197
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112.07589	13744.938477
113.253181	14.767925
119.023361	203.321625
120.055717	73.568336
124.112007	5857.953613
124.821732	16.7684
128.069794	416.891663
130.086182	4027.74707
131.095367	82.616516
134.06015	130.049088
135.066711	1554.395996
138.128159	158.256073
146.071228	242.767059
147.066437	4088.195801
149.082718	195.886139
159.065796	73.470108
161.045761	4006.92627
161.082581	63.588974
163.061722	437.405853
164.142838	1100.753296
166.15947	708.355957
167.166855	2960.883545
170.080109	91.208427
172.065781	67.950142
173.081909	750.471436
174.077103	126.588326
175.061157	2070.65332
177.077438	1193.425293
177.147095	154.161758
179.055161	117.147148
184.09494	354.146942
186.111984	60.522488
187.051041	78.268112
187.063492	102.669441
190.07399	47.034111
191.055893	1019.351624
192.136688	125.955833
194.153549	4138.165527
196.096008	75.558197
200.092514	294.423676
201.077423	447.916687
202.072372	1840.670898
202.1064	1470.783691
202.12616	115.419983
210.148483	1205.022095
212.093307	49.031597
212.151733	56.676697
212.164185	7215.429688
213.074905	444.662537
214.107285	52.762371
217.065506	12.358875
217.072281	453.182434
219.084564	109.769363
229.071899	18127.728516
229.090897	84.760094
229.102768	78.808159
230.953644	28.393219
231.073456	59.360367
231.088547	483.306885
238.180237	665.449341
242.110123	49.497742
247.08284	1967.355225
248.082367	108.817703
249.09729	150.066071
252.158401	313.48584
254.178009	114.075874
265.093964	285.756073
266.17511	1754.467163
267.108948	412.248993
274.092621	1291.670898
280.121887	120.63604
282.169708	603.137024
284.186981	1470.060303
340.141846	191.540161
358.148621	217.466476
362.196625	322.531219
376.161713	465.775421
394.222504	55.049294
403.171661	54.076187
413.239502	29.684044
440.229889	3838.228271
440.255005	124.211586
458.239563	15151.108398
459.265564	97.961205
459.575989	14.407434
459.917694	29.660593
460.461945	10.08742
485.250671	4067.736816
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229383
PEPMASS=299.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-Methylmercaptopurine riboside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
INCHIAUX=ZDRFDHHANOYUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229383
SCANS=17900
57.033531	291.210266
107.048637	146.111038
119.034462	2496.866455
121.052299	229.852097
125.003578	273.991364
126.011703	1042.737793
133.050995	158.569946
134.059387	877.846558
152.015106	1220.348511
167.038483	10573.579102
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229384
PEPMASS=513.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229384
SCANS=17901
133.05278	71.0
134.047424	108.0
151.435974	27.0
175.072021	3129.294189
176.085434	64.0
176.709335	26.0
177.087448	648.0
178.028122	378.910767
178.03334	1342.089233
179.269867	39.0
180.027695	83.0
240.626541	11.0
265.798553	32.0
352.097198	5348.006348
353.588684	11.0
353.907715	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229385
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229385
SCANS=17902
37.00732	47.719162
38.016186	103.08152
39.023552	194.269562
41.039154	462.988068
42.033756	829.442688
43.054565	561.560486
47.00243	59.211075
53.03801	258.744843
55.054508	914.389465
56.05077	127.923485
57.069901	2181.032715
58.065201	13026.842773
58.070442	73.717697
58.074402	272.199585
58.765457	30.095158
65.038307	285.891815
67.04171	675.472839
67.05407	2327.681396
67.059128	85.748581
68.049599	882.371033
68.059067	47.786655
69.069702	562.137268
72.081131	78.575813
77.03965	93.302429
79.054489	1155.425781
80.04924	156.551285
81.069817	11869.834961
81.080688	11.763209
82.065094	1665.647583
82.512619	12.120759
84.080513	19925.134766
84.089943	143.540924
84.660385	20.488688
85.079872	56.292007
90.033394	166.099182
91.054306	44.866158
92.049553	1422.588867
93.069168	180.624557
95.085228	2578.521973
98.999886	464.343475
105.07045	70.712006
108.093117	326.499023
110.060043	5153.502441
110.076317	98.304619
111.000771	209.740173
121.102203	208.1008
123.116745	8381.895508
123.127892	109.915459
126.010452	7936.522949
126.024704	77.093414
128.007797	431.286499
128.025864	376.039886
139.004913	105.834206
140.142471	157.390625
154.005768	2441.436279
156.002457	140.01503
183.149994	214.893616
209.012283	784.970642
209.028961	69.87487
211.006348	52.361912
229.053589	36.803917
239.058945	100.200378
247.063019	223.766144
248.046158	88.452721
265.06366	76.687958
265.074005	8949.522461
265.089294	88.009949
265.097839	45.187412
266.104858	71.541176
338.163361	549.074768
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229386
PEPMASS=438.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229386
SCANS=17903
32.274693	145.0
42.034191	246.0
45.033314	143.0
54.034008	84.0
54.183044	122.0
56.050442	445.0
57.879982	113.0
58.065491	252.0
70.06514	4846.0
70.774216	52.0
71.074471	109.0
71.086388	35.0
72.04435	191.0
72.080055	232.0
72.537109	28.0
74.059235	111.0
82.065651	195.0
83.934944	12.0
84.081398	292.0
84.094742	54.0
86.059998	217.0
94.094666	48.0
96.082581	80.0
97.075676	1135.0
98.083786	2440.42041
98.096214	1015.92041
98.108391	92.0
99.081528	72.0
99.792564	75.0
100.075546	4863.0
100.109749	58.0
101.028008	48.0
102.078949	115.0
104.762238	32.0
105.069504	90.0
107.068779	134.0
111.103981	102.0
113.107811	313.0
114.092117	130.0
117.067215	121.0
125.107773	297.0
125.940086	83.0
127.084816	132.0
128.091309	370.0
141.096802	89.0
141.10614	117.0
141.137039	252.460312
143.117981	5700.800293
143.126373	60.0
143.351944	66.0
143.432816	14.0
144.135284	34.0
144.21637	20.0
144.879166	24.0
158.675568	94.0
170.136536	58.0
171.148605	3595.007568
172.157715	117.940758
172.471725	12.0
230.049911	180.0
239.030975	11.0
248.057831	114.0
255.122757	132.0
258.030975	117.0
258.039001	322.0
260.03299	81.0
280.039581	441.592041
280.046448	258.407959
308.072784	139.0
313.178192	117.0
374.135773	92.0
378.978607	12.0
398.171417	212.926544
400.174377	105.0
418.177399	47.0
419.385895	105.0
437.173981	95.0
438.181763	1875.755859
438.222168	37.0
439.38028	22.0
440.157562	107.0
739.243347	20.0
1021.472839	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229387
PEPMASS=568.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229387
SCANS=17904
43.018219	161.723877
44.049667	123.482521
44.979492	69.480064
51.02203	57.730591
56.049572	161.701797
58.065475	286.60141
68.049309	283.947113
69.033424	829.674011
70.06514	68.957138
77.038956	784.906677
79.054123	906.144226
105.069748	236.248062
107.049362	3025.036865
109.009811	107.243843
109.064728	786.220398
109.073219	52.41806
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110.0149	83.598694
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116.061928	83.410355
117.070503	316.460938
119.061958	70.128593
123.02623	7912.499512
123.044189	73.889137
125.023247	81.031502
125.059532	332.642822
125.064018	28.648117
128.060852	231.531113
129.066086	99.852356
131.833176	61.875916
132.047104	31.08659
132.055084	54.446968
134.059662	1365.825928
134.661469	67.387642
134.822632	118.6576
134.855698	29.627934
134.968628	57.374874
135.000366	74.353241
135.025986	2922.985352
135.044159	96178.898438
135.051941	60.973808
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135.381287	140.852264
135.38858	187.989044
135.552856	38.368233
136.166534	69.080643
136.262543	23.793238
137.02269	97.849594
137.044006	428.601349
138.12738	4403.305176
146.075912	43.207062
147.08046	304.322876
148.07608	237.481918
149.039246	41.304077
149.045181	168.1091
150.128235	666.241089
151.020432	423.385376
151.056427	503.150787
152.053864	82.256905
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152.0802	89.908218
152.143311	1332.609375
153.038345	60.043259
159.080658	229.840866
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161.050568	121.031738
164.07164	77.472046
166.122864	183.130127
168.446655	59.477859
174.091309	113.512512
176.071655	342.62851
176.104645	50.454716
177.074585	57.637184
178.06694	79.509209
179.052902	1366.281128
183.148087	113.096542
188.068802	48.106861
188.143646	141.138779
190.159271	1672.967407
195.147766	46.758312
196.082352	56.779633
197.063904	436.518707
202.086578	795.771057
209.164581	73.645782
221.100281	46.583904
239.211563	550.206909
251.213699	72.393127
252.213852	44.423302
265.229889	121.02179
312.107422	490.581543
330.116486	20633.375
330.138855	88.360565
331.136414	136.598999
331.356262	49.256187
332.109741	655.003418
332.118408	77.403
332.139862	24.193043
332.592773	30.129219
332.647369	26.392996
375.480286	46.225822
399.246979	567.12616
399.252747	33.666939
449.223145	72.828888
450.234375	35.976868
451.235291	45.697739
467.154327	82.582031
467.236206	15741.09375
467.258026	63.429878
467.32724	67.432655
468.223419	46.466625
468.295258	33.553509
469.241943	106.011353
495.229736	56.621723
550.308594	42.927547
568.321167	2486.497314
568.350769	29.596569
568.400269	39.392403
812.271912	49.784828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229388
PEPMASS=326.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)
INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229388
SCANS=17905
40.020309	12.532246
41.015602	28.216923
55.053589	55.696201
65.039742	38.435642
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116.049599	450.978851
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125.072639	53.364883
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139.014267	72.64772
141.069656	32.281967
142.065277	115.173264
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210.09201	334.917389
211.086761	46.891705
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212.056046	28.700127
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237.139053	64.249771
238.085709	70.110809
238.102448	33.395172
239.046631	33.310574
239.082809	200.236908
255.065369	51.399281
255.114944	71.178528
255.151718	20.348253
256.070892	563.012695
280.105194	68.263161
298.1185	1303.066772
326.151398	426.811584
327.142456	21.551723
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229389
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHLOROGENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229389
SCANS=17906
32.971706	11.0
51.023472	75.0
52.986225	82.0
55.05389	244.0
57.070305	89.0
63.022274	102.0
65.038078	202.0
67.054741	392.0
74.277008	141.0
77.039131	840.0
79.05407	695.0
83.048569	703.0
86.032883	91.0
89.039139	4998.0
89.045235	132.0
89.049744	73.0
90.470757	45.0
90.490173	37.0
91.052811	69.0
93.034256	472.0
93.896713	37.0
93.90432	24.0
98.76754	32.0
107.049438	1006.0
111.04274	75.0
113.023712	189.0
113.241478	153.0
116.917717	133.0
117.033501	5739.974121
117.649109	48.0
118.005424	13.0
118.04467	114.0
118.355438	36.0
121.027328	88.0
129.048813	121.0
135.044022	5970.112305
135.051239	68.0
135.056717	226.0
135.696304	24.0
135.822571	11.0
136.130249	56.0
136.471313	46.0
139.039124	132.0
145.028427	2786.411133
145.041458	316.0
147.589401	106.0
162.953659	86.0
162.995758	21.0
163.038437	13034.125977
163.047897	85.0
163.712402	13.0
163.802841	31.0
164.321869	25.0
164.934479	11.0
165.166519	18.0
181.053329	93.0
181.438156	30.0
808.494629	11.0
973.626709	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229390
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22)
INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229390
SCANS=17907
43.054539	59.854263
95.013039	63.777611
123.999596	60.609821
147.041443	35.421024
149.032364	2329.803711
149.042526	56.274086
162.017166	76.223732
198.061691	48.158512
203.030304	31.348055
204.036972	56.807472
250.065903	56.668381
250.069855	47.382896
251.052322	1335.953979
268.078522	1457.268066
268.091309	56.909897
269.074493	55.626667
394.122467	390.256073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229391
PEPMASS=372.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22)
INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229391
SCANS=17908
20.001217	69.0
41.040504	337.0
43.054218	757.809265
43.299667	85.0
44.013962	187.0
55.017467	72.0
56.048592	85.0
58.028484	281.0
59.74081	22.0
65.519012	30.0
68.012428	208.0
69.033012	199.0
69.790642	53.0
70.028557	3954.0
70.037201	153.0
70.753075	22.0
71.024162	129.0
71.028137	138.0
71.050636	97.0
71.476242	42.0
83.059494	77.0
84.045067	291.0
84.534599	59.0
85.032082	116.0
86.022682	159.0
86.969215	126.0
87.045395	53.0
94.805962	33.0
94.962013	26.0
95.01355	763.285706
95.023621	4393.0
95.082962	11.0
96.007156	120.0
96.881706	43.0
98.02906	179.0
103.5952	25.0
104.097763	22.0
105.373993	84.0
106.679092	74.0
109.039169	3023.346924
112.039642	100.0
123.039925	100.0
126.937904	36.0
126.955597	102.0
127.00338	125.0
127.01046	104.0
127.02993	51.0
127.049896	45184.0
127.063568	111.0
127.14679	21.0
127.178673	30.0
127.198158	11.0
127.219414	31.0
127.226501	32.0
127.233582	61.0
127.281425	41.0
127.339905	29.0
127.47641	12.0
127.646698	50.0
127.669769	20.0
127.795799	17.0
127.822639	64.0
127.863281	23.0
127.873932	14.0
127.882812	25.0
127.952095	39.0
127.9823	23.0
128.046265	204.0
128.074707	116.0
128.321884	26.0
128.391281	29.0
128.506989	11.0
128.966751	26.0
129.030975	42.0
129.286224	28.0
129.631119	14.0
129.833252	21.0
140.033539	97.0
141.016586	140.0
143.06813	118.0
158.045074	78.0
176.054367	84.0
214.913742	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229392
PEPMASS=440.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4875811 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C18H19N5O7/c1-9(24)27-6-13-15(28-10(2)25)16(29-11(3)26)18(7-19,30-13)14-5-4-12-17(20)21-8-22-23(12)14/h4-5,8,13,15-16H,6H2,1-3H3,(H2,20,21,22)
INCHIAUX=CFRUKNYMDAGASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229392
SCANS=17909
67.017395	107.278343
135.066788	49.998322
161.049698	30.725348
173.074356	27.305775
201.07811	43.324474
229.065933	96.989433
229.072998	833.747925
229.082764	82.364815
251.058548	44.602615
271.081696	230.605255
293.06192	21.873487
294.067963	40.217178
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229393
PEPMASS=330.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1
INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229393
SCANS=17910
57.045235	136.84436
77.038071	751.23938
91.053772	3733.428711
103.053543	214.757721
115.054344	282.93396
117.04496	108.560928
117.069061	633.0177
119.085159	3337.536377
120.07888	99.530106
120.097351	47.875179
128.062378	667.340759
134.097855	119.340675
135.105591	343.882538
144.079086	872.483154
145.088379	981.00647
155.073792	393.459656
158.096237	2315.878906
170.095291	1388.150269
187.123398	1604.843018
330.171112	9371.595703
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229394
PEPMASS=610.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229394
SCANS=17911
38.963707	118.906013
173.982452	32.925751
200.991547	80.751671
219.063309	34.249702
228.986313	13.097179
244.01207	45.196892
247.035782	34.264999
247.041351	49.290493
248.066757	105.632812
305.004639	291.992706
307.000793	59.800335
333.034424	223.447128
333.040619	37.21899
363.049896	24.293774
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229395
PEPMASS=572.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229395
SCANS=17912
44.982403	25.203373
58.784206	28.95038
108.030502	38.553135
111.030067	44.089165
117.381805	33.80492
122.022926	250.545074
123.031685	138.83934
135.040909	50.378166
136.027267	55.592796
137.049347	48.141129
140.035385	114.107315
150.018478	345.085114
163.037933	226.010162
164.057907	153.978134
166.870468	26.336399
168.028336	86.382675
175.663666	16.670115
179.044922	101.168015
183.0616	105.526337
189.05423	59.090534
190.061554	259.768768
191.033371	147.042191
193.060593	18.263575
197.041916	31.353046
203.069565	52.114956
206.055145	156.143326
208.073151	40.609421
208.689056	19.865637
214.000885	50.10648
214.059265	4458.556641
214.820038	15.793959
215.066315	849.289307
218.056534	37.865711
219.064651	715.875244
227.032486	119.439171
247.038925	27648.363281
247.050827	34.383846
247.059967	172.296326
248.01384	20.442158
248.028107	36.386166
248.051453	35.739407
248.066605	5517.868164
248.078751	30.269825
248.088364	40.030643
248.231018	24.202019
248.358994	22.832211
248.450272	13.12434
248.783157	19.320984
248.882248	26.573374
248.911987	12.78377
249.026245	39.752602
249.035583	1020.552979
249.075607	83.331345
249.195984	11.464937
250.081787	110.126495
262.048706	80.862648
294.071869	40.85191
295.079681	151.210205
324.082489	120.554359
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229396
PEPMASS=594.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229396
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229396
SCANS=17913
91.029198	36.402935
99.005692	161.899216
123.030861	73.772911
126.999695	172.813812
150.018738	37.557213
158.00946	363.656494
185.019897	1900.121582
189.050598	20.158875
202.021164	161.925247
212.007736	45.665791
212.041275	32.342422
213.014297	148.322784
214.059494	244.690979
218.052475	36.403606
218.059967	73.053558
228.037048	997.981995
228.043701	101.898361
230.019409	34.340874
235.041168	19.19836
241.046448	107.173111
247.038864	1389.142944
248.050415	48.977196
248.066895	1135.631836
249.033829	65.590874
262.019135	524.36145
270.048096	34.073463
289.031616	1859.439575
289.050018	57.823475
290.036682	32.24279
291.058868	67.047913
316.055969	26.665934
317.049744	55.79644
317.063477	1744.616699
346.065399	103.257744
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229397
PEPMASS=491.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229397
SCANS=17914
20.736967	139.0
20.945618	120.0
22.164701	140.0
25.393326	137.0
26.375334	121.0
29.965523	132.0
32.818569	138.0
35.777847	142.0
38.017048	208.0
39.023624	147.0
40.025829	124.0
41.038467	291.0
42.032711	239.0
43.018379	196.0
43.054356	1688.0
43.062862	243.0
43.069508	184.0
43.116936	125.0
43.969879	127.0
43.99696	138.0
44.049644	26277.0
44.058067	284.0
55.053776	564.0
56.04977	322.0
57.033348	2550.442139
57.069912	375.0
58.06525	8110.0
58.074219	244.0
59.049236	1385.0
59.663143	142.0
60.045212	233.0
60.854286	128.0
61.293701	135.0
61.87793	132.0
67.107483	129.0
68.044815	128.0
68.050171	849.0
69.070084	1105.400024
71.085388	7400.133301
71.944405	146.0
72.044228	427.0
74.032211	133.0
74.060181	1356.0
84.081779	226.0
86.096848	861.0
87.055214	2587.733154
87.081902	127.0
88.038994	443.972961
88.111526	783.0
91.054146	10807.697266
93.07093	187.0
96.080902	636.0
96.73645	173.0
97.064842	624.421936
98.097496	149.0
99.054779	517.0
100.040092	184.0
100.112022	10831.0
100.606949	134.0
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288.159393	6676.467285
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400.258301	1331.857178
401.244293	186.0
418.258545	141.366013
418.271393	1465.634033
473.345825	174.0
474.333008	2761.41333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229398
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
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INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229398
SCANS=17915
327.168396	302.516907
396.268158	118.94912
414.272705	6754.535645
414.294342	173.580826
414.357727	34.540253
414.530396	15.975779
416.258972	25.01383
416.278778	14.601396
513.340454	798.792358
513.367981	64.328186
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229400
PEPMASS=507.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8457 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1
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INCHIAUX=LDDBKIFZPGDEND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229400
SCANS=17917
41.039001	73.946747
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443.176971	121.013588
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491.667786	22.093184
491.738647	31.855436
491.829559	30.244644
492.131073	15.875581
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229401
PEPMASS=623.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
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INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229401
SCANS=17918
23.146004	91.925972
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166.06456	190.127823
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302.114655	53.968769
302.120575	45.554234
394.128113	47.513935
512.170105	683.252014
513.165039	74.555771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229402
PEPMASS=645.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)
INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229402
SCANS=17919
91.054565	377.224182
112.050751	380.986023
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206.057175	71.45256
324.099487	98.154068
346.076202	50.258606
509.143036	338.420502
575.180237	273.867889
645.191467	165.566742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229403
PEPMASS=543.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229403
SCANS=17920
242.071457	64.518883
242.081268	646.509033
271.118835	540.427124
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229404
PEPMASS=521.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229404
SCANS=17921
70.029312	259.401367
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283.090302	485.599304
316.073364	235.489502
317.084991	94.445946
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229405
PEPMASS=403.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Span 40 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
INCHI=InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3
INCHIAUX=IYFATESGLOUGBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229405
SCANS=17922
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259.172607	77.0
351.22406	11.0
392.022308	11.0
402.282196	92.0
426.015167	11.0
543.970703	11.0
844.615967	11.0
987.140442	11.0
1072.646362	11.0
1140.177246	11.0
1171.36438	113.0
1205.904785	11.0
1244.983765	11.0
1248.200073	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229406
PEPMASS=541.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
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INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229406
SCANS=17923
36.737179	28.119263
39.022644	77.944664
41.038792	440.233459
43.017654	83.864418
43.054264	640.567688
45.033596	931.626343
55.05489	86.527199
71.050186	222.10144
87.043678	69.943001
89.05925	864.152344
91.054649	83.319725
93.070374	145.795593
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107.086136	66.496033
121.065254	551.094299
131.087204	21.163977
133.084473	225.375351
147.080276	879.585571
155.086197	47.238068
157.063309	83.114494
171.081268	387.06778
173.095825	538.778625
177.111496	125.250748
197.096451	67.598137
213.09082	49.348202
213.129181	57.559738
223.108978	70.413139
223.11647	52.306652
225.127563	177.509659
227.142578	138.798798
227.147476	114.328911
237.128448	182.355865
242.163162	30.67836
248.119675	44.311256
249.126541	86.917526
253.151245	62.775795
261.128265	43.517246
263.142212	134.122543
265.161133	201.702652
277.15448	136.693726
279.140533	54.211254
283.167969	36.092571
289.159912	70.428993
295.169647	171.206009
305.154816	386.762543
323.166962	263.761688
523.302063	235.180817
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229407
PEPMASS=544.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(OC(=O)C(N)c2ccccc2)CC1n1cnc2c1nc(N)[nH]c2=O
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INCHIAUX=YILXYMYLDCQAPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229407
SCANS=17924
65.038467	139.34906
79.053825	115.886902
81.069809	209.540451
91.054161	4371.149414
91.063286	61.540253
91.069336	10.519098
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104.048897	70.973297
106.064438	655.850464
107.049484	25.23078
110.035355	60.743172
118.065697	19.39274
126.092056	42.68005
135.030457	306.417908
135.0448	127.331253
152.055893	1153.425537
152.067947	44.931313
152.071457	38.510319
153.040161	22.140881
164.07106	18.516562
169.101395	21.842045
196.112762	40.833675
240.090271	32.576336
242.101303	22.435276
242.112564	18.041945
260.117218	33.633469
365.185974	49.136242
393.163727	63.157356
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229408
PEPMASS=485.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(c2ccc3c(N)ncnn23)OC(COC(=O)C2CCN(C3CCCCC3)CC2)C(O)C1O
INCHI=InChI=1S/C24H32N6O5/c25-13-24(19-7-6-17-22(26)27-14-28-30(17)19)21(32)20(31)18(35-24)12-34-23(33)15-8-10-29(11-9-15)16-4-2-1-3-5-16/h6-7,14-16,18,20-21,31-32H,1-5,8-12H2,(H2,26,27,28)
INCHIAUX=AZMARVAFKQUVQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229408
SCANS=17925
31.841341	47.485321
38.017475	67.080528
42.033707	103.450668
53.038841	116.160095
55.017483	76.263557
55.054298	5242.538574
56.04969	849.748718
57.033672	108.944832
57.07032	74.78463
59.404934	51.207188
67.018509	609.016418
67.053459	86.160683
68.049622	457.43988
80.04834	246.50383
82.06514	3116.781982
83.085495	3155.018555
84.080566	8506.876953
84.091721	212.25531
85.028725	98.818703
86.095932	154.36087
93.045456	99.28553
94.065224	2312.131592
94.072762	48.58741
96.080795	112.538429
98.097	234.356964
110.059845	285.057892
110.096497	149.522949
111.103745	677.898132
112.075722	13284.102539
112.085449	192.448944
119.023247	249.225555
120.056725	200.626175
124.0728	83.362122
124.111885	6013.649414
124.122139	98.902565
124.17907	18.89538
128.070267	449.653473
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130.093414	193.055374
131.058594	89.454041
134.420303	36.1213
135.066055	1834.66687
136.049316	156.955017
139.131592	62.086353
147.066437	4063.564941
147.076904	224.895065
148.061127	68.956146
149.081787	167.0271
158.056992	47.847729
161.046021	4209.515625
161.080124	176.104172
163.062576	205.278641
164.143478	942.967285
164.549774	12.902664
166.159546	535.765503
167.166046	3091.339844
167.176544	84.390381
173.070068	139.82486
173.082855	549.70575
173.093246	31.225033
175.060791	1580.551147
175.069092	304.635437
177.077347	942.753296
178.086853	79.346085
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194.154312	4560.591309
195.831696	11.396132
200.092438	355.889679
201.077377	632.276489
202.072113	1707.873413
202.106552	1253.171997
204.1138	86.778168
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210.148254	737.187805
211.458084	20.31336
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212.164169	7500.524902
213.07518	48.234131
214.074112	75.36071
217.071274	471.526276
229.071915	15571.894531
229.090591	99.286346
229.797882	50.617302
230.451309	14.306317
230.668579	24.235485
231.071548	50.26178
237.542313	12.394208
238.180328	904.443359
247.082367	1982.94873
248.16188	24.630863
249.099411	329.619934
252.159302	215.360062
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255.180389	91.076965
265.093231	471.19696
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266.175629	1418.923584
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269.19696	11.971543
274.092285	1515.782837
274.113892	23.756462
282.170563	1088.158081
284.185425	1174.368164
296.185211	82.401016
312.147156	51.898926
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350.197174	36.969872
358.148712	245.394669
362.197906	233.174744
376.164703	187.870087
403.173492	47.056377
410.219452	192.266937
430.243225	63.026382
440.229279	2978.147217
458.135681	55.571381
458.23999	15485.389648
458.263733	175.8629
459.3508	42.987953
460.396881	21.438776
485.251007	4002.70874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229409
PEPMASS=299.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-Methylmercaptopurine riboside [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSc1c2ncn(C3OC(CO)C(O)C3O)c2ncn1
INCHI=InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3
INCHIAUX=ZDRFDHHANOYUTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229409
SCANS=17926
43.018234	480.349823
55.017609	625.800415
57.034077	1119.558472
67.029747	147.199677
68.876099	39.994869
69.0336	672.730408
71.01416	335.933289
73.027519	219.945419
85.027779	296.588745
92.024315	226.356903
94.039429	680.897644
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106.040237	814.788452
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119.035271	4378.140625
121.052002	612.807251
125.004906	687.99408
126.011681	2591.26123
133.050308	691.996887
134.058548	1516.567993
152.01561	3480.422852
152.027374	123.47438
167.038544	26806.166016
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229410
PEPMASS=513.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MX-68 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2ncc(CN3CCSc4c3ccc(C(=O)NC(CCCC(=O)O)C(=O)O)c4)nc2c(N)n1
INCHI=InChI=1S/C22H24N8O5S/c23-18-17-19(29-22(24)28-18)25-9-12(26-17)10-30-6-7-36-15-8-11(4-5-14(15)30)20(33)27-13(21(34)35)2-1-3-16(31)32/h4-5,8-9,13H,1-3,6-7,10H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
INCHIAUX=WEEYASWRWODDTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229410
SCANS=17927
175.072617	2481.521729
178.032181	1101.092041
352.097015	3449.150391
353.087433	220.314926
575.371765	10.333591
814.193909	10.666409
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229411
PEPMASS=338.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=NBD-556 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
INCHI=InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
INCHIAUX=ZKXLQCIOURANAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229411
SCANS=17928
38.015747	99.241638
41.038982	669.580078
42.033535	513.908264
43.054245	452.361908
44.04958	212.118744
55.054695	446.140503
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57.06966	2388.868164
58.065117	11381.460938
58.07029	100.119835
58.073391	46.660191
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65.039337	171.782776
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69.070312	550.42041
79.054001	1289.796387
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80.04892	170.445328
81.069641	11210.613281
81.075264	67.295906
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83.049026	115.37252
84.080635	20262.714844
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84.346153	24.98424
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90.032608	87.362701
92.049461	1502.121216
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110.059944	4967.696289
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121.10173	154.145233
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265.07373	9801.943359
265.092255	105.778099
266.446716	21.219402
267.069977	926.030457
272.611084	14.933706
338.161224	489.637634
338.172607	38.714882
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229412
PEPMASS=330.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dapivirine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2)c(C)c1
INCHI=InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)
INCHIAUX=ILAYIAGXTHKHNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229412
SCANS=17929
32.927044	43.122822
39.023022	113.231247
41.038631	148.777374
42.034184	58.608761
51.023476	42.729103
56.049149	30.340385
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65.038879	340.048981
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102.033516	247.635452
102.046082	48.349693
103.054504	1250.024414
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212.119003	689.968994
262.12912	31.369806
262.135223	121.827141
263.136353	32.206966
273.12085	30.843138
284.118011	39.384563
286.135681	41.504345
287.130371	49.750751
288.150513	134.546432
289.151886	29.362978
297.115051	79.03936
298.1138	36.657307
298.121582	74.303169
300.123688	61.889397
303.157745	29.098965
303.161713	36.184155
313.144745	541.915771
315.142578	178.367935
329.901154	60.555992
330.171173	29749.572266
330.193512	46.794117
331.197174	77.480453
331.438049	40.697159
332.17215	215.823715
333.058258	33.636559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229413
PEPMASS=438.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUPHENAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCN1CCN(CCCN2c3ccccc3Sc3c2cc(C(F)(F)F)cc3)CC1
INCHI=InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
INCHIAUX=PLDUPXSUYLZYBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229413
SCANS=17930
41.039436	40.461586
42.034252	423.317261
44.04953	157.557587
45.033226	198.368378
45.037704	72.864929
56.049572	887.626587
57.058098	186.552963
58.065395	908.456055
63.1716	24.015772
68.048714	34.015034
69.033714	62.192829
69.043465	39.25375
69.056511	30.54147
70.049377	42.648567
70.065086	9164.734375
70.071342	49.582844
70.075264	41.497887
70.68969	26.494637
71.070641	248.70578
72.044853	20.701633
72.081047	429.051208
74.060211	357.267792
74.657074	10.252405
80.048447	68.188187
82.064644	246.437805
83.060463	188.725037
83.741089	33.248554
84.080536	1444.803833
84.087799	127.87149
86.060486	193.791077
86.096985	446.171631
88.074425	226.865173
94.064507	36.796707
96.080635	350.455353
97.075775	1286.433105
97.905594	29.070469
97.951378	22.385618
98.060387	150.161301
98.074471	38.025948
98.083649	5741.782715
98.096298	2057.17627
99.080261	109.348557
99.103348	81.804665
99.999168	46.668797
100.064049	45.171627
100.075584	9187.786133
100.11161	224.401108
100.581055	22.098824
100.927444	17.428503
103.865463	16.059681
104.47876	12.531903
106.063599	95.307312
111.091774	55.241329
112.075508	63.121708
112.099861	573.414795
113.10392	14.12926
113.10788	729.771484
113.689102	24.015772
114.089828	26.370283
114.117523	38.560825
115.053108	58.703579
115.087296	27.427715
123.090843	76.249756
125.107094	500.334381
127.086891	79.105133
128.094299	1214.966919
130.063629	59.156185
131.118774	62.328842
141.102203	445.70932
141.138336	751.10083
142.110291	49.630459
143.117706	14037.931641
143.126404	100.662392
143.134476	30.906944
143.93277	11.155068
145.114426	42.280369
149.167603	12.860562
152.128555	64.575386
154.145981	25.063478
157.128601	10.622386
169.133438	296.764923
171.002625	41.383953
171.108856	12.875337
171.149155	11410.170898
171.158325	21.102783
171.168686	51.119312
171.621521	13.605792
171.865555	19.857378
172.163437	25.307056
225.556137	12.766312
239.074631	24.876045
248.068298	216.550125
258.033264	66.340591
258.039551	892.197327
260.028595	31.565336
262.04892	210.93811
264.066895	42.789909
275.091339	75.608559
280.040161	2399.098389
281.06134	44.866901
286.07193	31.177189
308.058594	62.426613
308.071442	762.460266
339.679962	23.8025
351.121552	61.138634
373.14212	135.410416
378.162964	169.463593
398.161957	10.495732
398.170685	581.971436
418.176636	26.267107
418.18219	23.015379
437.980865	51.226559
438.182404	6650.335938
438.207916	62.251518
439.168304	47.85043
439.204742	13.248151
440.167358	11.273213
440.176422	234.378067
440.192932	51.603928
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229414
PEPMASS=568.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nelfinavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(C(=O)NC(CSc2ccccc2)C(O)CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)cccc1O
INCHI=InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)
INCHIAUX=QAGYKUNXZHXKMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229414
SCANS=17931
44.980049	128.997986
51.023487	44.985367
56.049946	191.156631
57.696392	32.82658
58.064762	80.944069
68.049828	112.245163
69.033752	276.373962
69.05912	29.036652
73.010765	45.235245
77.038033	404.060394
78.980446	24.383154
79.054192	403.663696
86.060204	24.914743
87.042145	28.703558
87.055809	33.209122
91.055046	128.996841
93.071396	47.208481
94.065559	55.70752
96.049438	26.255199
99.598373	28.994385
105.069595	78.071106
106.062347	24.351179
107.049255	1435.731201
109.065872	548.658508
117.05719	22.533226
117.065376	27.148306
118.001541	24.126841
119.087738	52.35022
120.082184	26.979694
121.064812	174.916321
122.991005	22.824236
123.025993	4006.780273
123.036819	103.404297
123.044464	66.34623
124.038574	39.453735
125.022827	167.661911
125.060883	81.868347
128.062286	155.520279
134.059769	475.998993
134.987961	29.843348
135.025467	1573.230469
135.033936	92.203537
135.043915	40416.929688
135.051529	30.539106
135.05777	1442.225708
135.381195	52.0326
135.387527	67.915115
136.032623	29.517101
136.112991	29.394655
137.022476	54.551456
137.044388	111.490509
137.120407	32.881893
138.12709	2584.07251
144.676468	22.996801
147.081223	64.268295
148.076202	33.956009
148.08194	61.092445
149.04213	264.11026
150.128403	350.152161
151.022141	121.583405
151.057419	182.161606
152.024948	43.537781
152.07048	701.349976
152.143082	674.255371
159.06897	24.829304
159.081802	60.843277
160.039505	28.026953
160.073639	27.20546
161.041611	555.875977
163.036255	76.134323
163.137253	42.780304
164.142502	93.809654
166.123398	145.646072
167.126068	47.093784
174.094788	91.668007
176.070816	74.071892
177.078995	40.543495
178.068924	60.759575
179.052475	542.037842
189.151337	71.971558
190.158997	892.285767
190.179153	24.080835
196.079147	58.036297
197.06105	94.927917
202.086136	433.654175
220.094391	107.363922
220.098999	27.329889
239.213608	395.968475
245.572159	22.765013
251.214767	35.236286
265.226501	45.109756
298.157715	39.167297
306.251495	24.358629
312.106049	178.965057
313.105316	53.754108
330.10141	65.537605
330.116211	11130.104492
330.130157	89.50444
330.13855	109.813866
331.112427	43.242985
332.112122	660.026489
332.134003	24.765585
333.199738	40.023628
343.184814	26.383415
399.246063	343.389221
399.286133	28.559708
467.236359	9518.547852
467.26413	41.159863
467.286011	24.895464
468.226227	44.36726
468.267365	55.88176
469.233246	285.702179
469.248993	37.111897
546.846252	28.06447
550.309265	68.894005
568.321716	1595.496948
569.327148	86.454605
570.311218	79.096878
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229415
PEPMASS=326.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-{[3-ethyl-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]carbonyl}-5-methylbenzonitrile [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCn1c(C(=O)c2cc(C)cc(C#N)c2)c(C(C)C)c(=O)[nH]c1=O
INCHI=InChI=1S/C18H19N3O3/c1-5-21-15(14(10(2)3)17(23)20-18(21)24)16(22)13-7-11(4)6-12(8-13)9-19/h6-8,10H,5H2,1-4H3,(H,20,23,24)
INCHIAUX=AYPIJAMXGVYYRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229415
SCANS=17932
28.214943	22.190453
41.039185	33.09333
43.018005	38.57338
43.054535	31.851891
67.054749	53.425095
68.013229	357.862213
68.050011	18.863314
69.991104	38.022385
82.040627	76.721443
82.064621	294.272003
89.038994	303.512146
92.048149	117.691544
93.008514	43.639515
93.032753	61.192402
108.0439	107.894928
110.059647	499.996307
111.020187	214.875336
116.008789	47.180595
116.049011	723.402893
118.066071	16.287561
120.044319	39.489769
121.029671	80.226761
134.060394	66.394485
138.054062	211.102951
139.013611	52.172001
139.051193	35.232765
140.051025	92.330101
141.069824	118.522758
142.064667	52.356583
144.044067	1321.718384
144.055038	160.471664
153.064606	111.326385
155.082718	89.123421
156.062088	68.662689
165.068802	23.322193
166.066925	49.336349
167.072403	581.950684
170.094513	26.305639
173.067444	32.013737
179.05954	117.888397
180.07814	55.716419
181.059235	35.444122
182.089951	66.238716
182.095901	264.56958
184.111679	65.383484
185.072525	36.927597
193.073944	74.660217
196.077225	38.191521
200.055206	20.364574
207.090424	39.637352
209.107971	192.923386
210.067612	22.857296
210.092331	432.619751
211.086807	219.805801
213.067566	43.464058
222.079849	100.536034
225.102753	31.40287
227.118393	73.725983
235.081345	16.194735
236.08493	34.017593
237.10173	425.707458
237.111343	39.345715
237.135498	28.463045
238.088409	56.834381
239.080231	168.140671
253.098236	38.550373
255.11203	152.769089
256.07193	868.891052
256.153259	31.157036
267.111145	34.474571
282.084747	38.210842
298.107452	29.038298
298.118988	1664.566528
326.141113	35.005806
326.149658	496.622559
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229416
PEPMASS=355.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHLOROGENIC ACID [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)
INCHIAUX=CWVRJTMFETXNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229416
SCANS=17933
77.038696	243.554184
83.048569	480.701141
89.038811	3042.191895
107.049271	713.861389
117.033165	3560.638184
135.043732	4885.786133
145.027679	2032.302002
163.039093	7110.353027
802.476807	11.240501
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229417
PEPMASS=372.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22)
INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229417
SCANS=17934
43.017567	144.290894
43.054447	693.769775
55.018044	99.404037
67.017456	104.614143
68.012436	109.654541
70.028656	5621.318848
70.038223	98.103004
71.049057	199.856522
85.029243	310.121185
86.024101	120.577774
95.013023	545.077393
95.024277	4644.32373
96.007652	144.997986
109.039314	2577.111816
109.055557	100.711113
109.107391	18.654543
115.040123	119.939407
127.050034	47750.3125
127.06562	273.928223
127.770729	35.941418
127.857872	39.018185
128.010651	51.654541
140.033463	55.650517
141.017868	146.11113
143.066025	92.117165
158.045853	230.688904
228.08638	84.749496
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229418
PEPMASS=394.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1nc(=O)n(C2(C(N)=O)OC(COC(=O)C(C)C)C(O)C2O)cc1
INCHI=InChI=1S/C15H21N3O8/c1-7(2)12(21)25-6-8-10(19)11(20)15(26-8,13(16)22)18-5-4-9(24-3)17-14(18)23/h4-5,7-8,10-11,19-20H,6H2,1-3H3,(H2,16,22)
INCHIAUX=YIFICMNGHGGIMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229418
SCANS=17935
124.00238	45.465973
147.040833	48.248615
148.048141	75.398643
149.031876	2638.903076
162.016281	56.896759
203.029373	106.020126
205.063034	61.871975
250.070724	192.167114
251.052078	1346.444092
268.080231	1761.575562
394.120453	424.157013
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229419
PEPMASS=440.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL4875811 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C18H19N5O7/c1-9(24)27-6-13-15(28-10(2)25)16(29-11(3)26)18(7-19,30-13)14-5-4-12-17(20)21-8-22-23(12)14/h4-5,8,13,15-16H,6H2,1-3H3,(H2,20,21,22)
INCHIAUX=CFRUKNYMDAGASC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229419
SCANS=17936
67.016998	304.184998
135.063965	181.709854
161.046402	208.272308
201.077408	187.856339
229.073166	1823.189819
251.055237	236.499542
271.083496	475.432434
293.067291	130.08075
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229420
PEPMASS=610.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229420
SCANS=17937
248.065201	104.0
306.006927	151.0
333.035858	208.0
335.00589	60.0
335.023132	66.0
421.875732	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229421
PEPMASS=572.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229421
SCANS=17938
108.033859	22.669815
121.040031	39.425816
122.022423	505.839722
122.048096	41.091797
125.046143	62.21476
135.041962	111.393112
136.039246	101.314934
137.046616	173.888138
140.034073	263.329071
150.017365	712.258728
163.036652	183.67247
164.059067	111.39505
165.064346	46.04866
168.029617	99.532845
179.048203	224.81694
183.061874	142.933029
190.060471	199.173706
191.03093	64.622978
192.052567	40.684322
201.051682	80.696205
203.069626	62.748684
206.056671	129.71051
214.058807	6826.553223
215.346786	14.287724
218.055862	71.545135
219.06395	799.944397
227.032379	207.467789
234.048386	29.056295
235.072617	24.53298
246.794403	20.894358
246.930145	29.436892
246.94606	10.248194
247.002045	55.483463
247.021317	31.806452
247.038849	34034.558594
247.052063	46.980953
247.058121	191.357742
247.120392	28.593143
247.506454	11.619948
247.776474	40.841774
248.000229	29.644453
248.066238	6339.445801
248.274582	20.840261
248.304947	19.997961
248.349152	12.738971
248.374313	36.214283
248.382858	17.266554
248.501831	30.908941
248.867798	11.504798
249.034698	1079.928711
249.346436	10.528887
250.064713	32.269424
262.050293	51.994106
295.081421	107.147911
324.081451	103.505402
496.113953	82.339981
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229422
PEPMASS=594.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Baloxavir marboxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)OCOc1c2C(=O)N3CCOCC3N(C3c4ccccc4SCc4c3ccc(F)c4F)n2ccc1=O
INCHI=InChI=1S/C27H23F2N3O7S/c1-36-27(35)39-14-38-25-19(33)8-9-31-24(25)26(34)30-10-11-37-12-21(30)32(31)23-15-6-7-18(28)22(29)17(15)13-40-20-5-3-2-4-16(20)23/h2-9,21,23H,10-14H2,1H3
INCHIAUX=RZVPBGBYGMDSBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229422
SCANS=17939
28.040281	17.842272
99.006065	152.04953
126.999931	277.453766
149.050552	27.87697
150.018585	49.695141
157.022858	120.276703
158.009064	413.856689
163.037323	66.717194
168.029587	55.766109
185.02005	1925.715698
202.023468	177.462585
212.042297	43.950302
213.015091	162.251938
214.023132	70.91021
214.058899	190.422867
215.043457	44.894184
218.058258	46.387169
219.0634	211.922592
228.038162	1197.850708
230.015808	51.020218
230.054688	38.259262
242.057983	60.902748
247.03894	1528.013062
248.06604	1143.65918
262.018158	218.157013
289.01355	33.242832
289.03064	2173.929199
316.055847	70.267525
317.061401	1709.75769
318.057648	41.956207
332.051575	48.202179
346.064575	55.042339
347.082001	30.886034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229423
PEPMASS=513.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229423
SCANS=17940
20.652683	11.0
22.368534	11.0
22.481585	11.0
22.768457	11.0
27.850552	11.0
29.758701	11.0
45.842167	11.0
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53.846001	11.0
57.073879	11.0
62.200817	11.0
77.112289	11.0
81.895592	11.0
93.157013	11.0
94.75856	11.0
95.358826	11.0
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101.225372	11.0
107.736031	11.0
109.221344	11.0
129.548721	11.0
134.347473	11.0
147.004059	11.0
153.596588	11.0
176.104294	106.0
181.095505	75.0
183.908951	11.0
197.386887	11.0
202.619873	11.0
206.086426	11.0
211.825729	11.0
224.067108	11.0
246.849625	11.0
273.190399	134.0
274.229767	11.0
304.473022	11.0
309.050385	11.0
310.144745	112.0
313.153076	62.0
327.164703	110.0
327.175537	58.0
330.539246	11.0
331.619476	123.0
345.963226	11.0
346.392792	84.0
347.077148	52.0
361.308899	11.0
362.862976	11.0
376.353546	11.0
378.293884	11.0
379.773834	11.0
382.533508	11.0
382.668671	11.0
384.234131	74.0
384.933289	11.0
390.291992	102.0
396.257538	362.0
396.347198	69.0
398.247467	85.0
411.456573	11.0
414.239685	65.0
414.253174	213.0
414.272156	10321.519531
414.298035	78.0
414.312164	54.0
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415.070862	88.0
415.089752	60.0
415.182861	70.0
415.198883	12.0
415.41333	42.0
415.429321	11.0
416.230011	25.0
417.570496	17.0
417.737396	12.0
419.112427	35.0
419.44046	14.0
420.666901	51.0
440.249756	103.0
465.783478	11.0
466.393829	11.0
474.706726	11.0
477.317841	85.0
497.252136	46.0
508.126007	11.0
513.341064	1696.865356
513.368591	40.0
515.149414	43.0
515.292053	48.0
518.259033	11.0
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611.12793	11.0
662.67688	11.0
674.421082	11.0
723.493591	11.0
726.470764	11.0
733.293762	11.0
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745.147827	11.0
823.073547	11.0
841.396301	11.0
844.679626	11.0
854.053955	11.0
872.846375	11.0
963.138	11.0
975.656494	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229424
PEPMASS=491.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD162173 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCN(CC(O)C(Cc1ccccc1)NC(=O)C(C)C(C)(C)C(N)=O)C(=O)NC(C)(C)C
INCHI=InChI=1S/C27H46N4O4/c1-18(2)14-15-31(25(35)30-26(4,5)6)17-22(32)21(16-20-12-10-9-11-13-20)29-23(33)19(3)27(7,8)24(28)34/h9-13,18-19,21-22,32H,14-17H2,1-8H3,(H2,28,34)(H,29,33)(H,30,35)
INCHIAUX=UPKQVEWZTKGCAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229424
SCANS=17941
27.499348	61.056301
41.038788	568.509399
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42.034184	204.123993
43.01767	205.157501
43.0546	1350.341187
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56.049633	612.015076
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58.065186	4740.507324
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62.070904	40.898792
68.049599	445.432098
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74.060028	603.648438
81.069397	150.164886
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88.039169	189.546921
88.112007	703.906372
91.054352	5621.6875
91.782051	19.573057
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96.081367	447.999664
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100.112213	6273.330078
103.053528	389.172577
105.06955	833.866821
112.116119	77.041222
114.091385	2683.691895
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117.070068	884.94635
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119.083855	176.970169
119.092087	90.662865
120.080688	13622.845703
124.078659	45.580429
128.061035	742.19873
129.069794	8898.043945
129.080887	158.899124
130.121811	552.276917
131.085114	6180.434082
134.097076	1521.417725
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141.113556	91.509384
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160.111526	2617.941895
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172.0728	99.722855
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216.104507	33.191017
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218.12854	21.04122
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228.13858	67.445709
233.201294	1683.417847
234.185349	3817.20166
244.134842	335.266083
251.211685	7433.988281
258.144684	138.078751
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260.16626	228.726196
270.14978	414.428894
276.161346	94.962463
276.206818	663.904114
277.191467	526.310974
287.174438	840.396118
288.159851	5372.398926
305.185974	2487.978516
333.252655	218.809326
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382.250305	330.46167
392.291138	10139.413086
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400.260803	630.645569
401.246216	182.539215
418.26828	1842.345093
474.312469	103.995819
474.331482	2420.688232
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229426
PEPMASS=507.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-8457 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(-c2cnc(C3(O)CCC(C(=O)O)C(C)(C)C3)s2)cc(Nc2nccc(C(F)(F)F)n2)c1
INCHI=InChI=1S/C24H25F3N4O3S/c1-13-8-14(10-15(9-13)30-21-28-7-5-18(31-21)24(25,26)27)17-11-29-20(35-17)23(34)6-4-16(19(32)33)22(2,3)12-23/h5,7-11,16,34H,4,6,12H2,1-3H3,(H,32,33)(H,28,30,31)
INCHIAUX=LDDBKIFZPGDEND-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229426
SCANS=17943
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492.312775	22.697994
492.52124	26.27739
492.680786	29.686911
493.644348	24.930668
844.138794	36.695702
862.328918	35.929405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229427
PEPMASS=623.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#CC1(n2ccc(N)nc2=O)OC(COC(=O)Cc2ccccc2)C(OC(=O)Cc2ccccc2)C1OC(=O)Cc1ccccc1
INCHI=InChI=1S/C34H30N4O8/c35-22-34(38-17-16-27(36)37-33(38)42)32(45-30(41)20-25-14-8-3-9-15-25)31(44-29(40)19-24-12-6-2-7-13-24)26(46-34)21-43-28(39)18-23-10-4-1-5-11-23/h1-17,26,31-32H,18-21H2,(H2,36,37,42)
INCHIAUX=OCSLNBSMIZSBAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229427
SCANS=17944
44.943977	44.909286
55.798634	49.073917
62.79493	43.572803
62.965157	65.118843
65.039642	356.282043
66.04895	32.360832
67.017693	720.870117
67.029083	123.904808
68.012444	99.639
69.044937	796.437195
71.163223	54.509094
85.029404	267.424744
91.013	79.78849
91.040199	91.529869
91.046135	100.014763
91.054466	106699.882812
91.065994	2531.66748
91.144485	101.689682
91.331245	255.975815
91.337517	231.315979
91.610535	59.428635
91.651459	44.906387
91.776794	26.378994
91.804237	33.022938
91.860077	27.103882
91.87748	36.196285
91.928413	25.694174
92.008316	64.120926
92.028145	25.830662
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95.024391	3164.241211
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110.024582	263.864899
111.878265	60.264515
111.934822	57.784019
111.988083	236.846832
112.004921	51.57724
112.014671	40.689594
112.028893	332.361542
112.038147	226.352081
112.050835	251253.796875
112.062981	10947.134766
112.141327	205.912247
112.150833	34.397655
112.1978	48.45639
112.222633	32.55764
112.281517	36.317745
112.348831	78.417557
112.357399	645.585571
112.363899	653.964539
112.368378	42.806095
112.586388	25.988443
112.5998	30.557915
112.719543	36.312897
112.815567	33.175594
112.871498	27.664368
112.999336	48.690212
113.018311	33.904156
113.025536	79.398636
113.039818	32.956017
113.047737	1676.172241
113.095131	27.113581
113.118324	35.151009
113.219055	32.681122
113.752502	38.14175
114.439453	30.593109
119.049133	554.003479
120.054718	71.815849
121.755615	38.781376
122.023315	12956.697266
122.034256	61.678986
122.044418	90.465622
129.07016	2069.573242
134.024979	228.730789
139.054047	487.781586
140.054565	80.219887
141.073196	130.78775
156.079956	779.938782
157.064697	3254.094482
157.077148	45.63607
157.086319	127.193893
166.060196	158.397995
166.06546	330.71991
167.048065	828.05072
167.069641	178.549911
168.05455	61.278122
181.10228	429.876038
182.10405	110.934029
184.074219	582.806885
185.060974	487.444733
194.060699	776.725403
195.064026	117.883698
203.06868	37.437004
203.073883	33.989975
212.07045	8216.724609
213.024033	33.771309
240.064728	167.831924
240.072235	66.911797
258.079346	679.526367
295.150879	47.698639
303.121185	31.706467
339.120636	54.350307
394.128815	173.635315
512.169189	892.15741
539.290039	32.650333
623.409729	71.632812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229428
PEPMASS=521.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229428
SCANS=17945
45.422447	12.963318
70.029305	84.878471
77.039459	72.981842
91.054283	278.365662
98.023247	433.918365
103.052788	304.228088
104.060059	143.694183
117.068779	56.919945
118.064575	94.346077
125.015671	1361.006958
127.012589	166.362656
131.048965	12278.417969
131.061478	182.271027
132.062714	78.826057
132.090973	102.419182
139.030563	57.115379
145.064941	75.674965
158.075684	42.97303
158.090363	30.098007
159.079773	447.061859
160.075912	137.456131
160.088394	3357.996338
160.105255	49.095154
161.105331	190.652344
161.925919	19.592739
165.045319	69.801994
178.076874	66.34613
178.085693	112.667343
188.068542	54.262375
202.086609	336.912842
206.081879	191.582718
210.085831	106.442726
216.105423	35.922585
220.096863	319.582458
222.070053	92.632294
231.123917	230.959824
232.134018	86.537239
236.087234	182.287384
237.092636	214.727356
241.039841	64.537048
245.035751	150.922195
249.134995	47.923523
253.062454	66.915985
259.051605	105.016747
272.030243	64.974213
272.064209	65188.859375
272.083435	511.481445
272.266022	35.10984
272.543335	26.231077
272.55304	50.518612
272.937195	27.642593
273.040894	30.140388
273.175232	32.260231
273.200806	38.623341
273.303528	20.951292
273.309845	18.059845
273.435883	18.35671
273.715057	27.48012
273.830963	19.648035
273.963074	50.882236
274.219391	27.163116
274.318207	29.699276
274.366516	16.98238
274.501373	25.021931
283.08905	563.927368
316.074585	197.993118
317.079376	187.26651
318.072327	100.259315
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229429
PEPMASS=543.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=MK-3577 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c1cc(C)cc2F
INCHI=InChI=1S/C30H30ClFN2O3/c1-3-4-23(19-5-7-21(8-6-19)30(37)33-14-13-27(35)36)28(20-9-11-22(31)12-10-20)25-17-34-29-24(25)15-18(2)16-26(29)32/h5-12,15-17,23,28,34H,3-4,13-14H2,1-2H3,(H,33,37)(H,35,36)
INCHIAUX=FYRJJCYFYLLOSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229429
SCANS=17946
59.056877	25.439793
242.079163	823.064819
271.108826	57.632904
271.117493	136.056595
271.121857	62.600502
416.161682	48.596268
544.263672	16.42503
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229430
PEPMASS=541.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ciclesonide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
INCHI=InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3
INCHIAUX=LUKZNWIVRBCLON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229430
SCANS=17947
39.023338	80.34787
41.038239	71.901459
43.054279	403.670868
45.033512	291.191895
55.016846	106.630447
55.05407	113.846458
67.053101	123.690483
71.049324	313.286865
83.085449	418.368378
89.059296	679.249512
91.053604	54.076817
93.069115	76.39566
95.084816	483.226105
119.085136	260.761566
121.064751	566.342712
125.058441	67.550797
130.080688	56.62735
133.065002	104.799637
133.086639	109.47361
135.080139	187.237015
145.062225	204.104401
147.080811	735.717468
149.059341	20.222626
158.073212	63.901215
163.071854	35.440937
171.080322	244.120361
173.095764	818.875732
177.112427	62.132523
185.093933	71.171318
189.090866	22.426828
210.101974	68.274796
211.112534	148.479858
223.110077	125.019157
225.126495	331.956268
235.112076	104.421364
239.143295	227.330627
249.127274	107.085396
261.129944	26.843254
262.138855	45.21027
263.106934	27.815466
263.141296	165.141663
265.15921	285.265442
277.15799	122.661751
287.144012	164.832489
289.159058	54.345871
295.170319	141.087524
306.159943	83.302505
323.16571	368.036377
393.207886	37.609322
523.299561	80.437294
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229431
PEPMASS=298.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037632707 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C13H19N3O5/c17-7-8-10(18)11(19)12(21-8)16-6-3-9(14-13(16)20)15-4-1-2-5-15/h3,6,8,10-12,17-19H,1-2,4-5,7H2
INCHIAUX=ZFIUCFWZYKWSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229431
SCANS=17948
54.03363	52.899544
55.053364	239.000412
55.059654	27.881418
57.033901	156.505798
67.028839	33.725582
68.048592	50.624931
69.032898	44.831112
69.045349	98.57756
70.064644	285.913361
70.072556	24.48082
71.01152	31.191406
72.080307	171.887466
77.038544	43.222706
81.044395	156.311066
85.028236	78.996834
94.04055	19.770781
94.06514	77.166115
95.02356	555.701172
95.058296	33.177292
96.080673	94.182533
97.038643	31.111395
98.06028	37.352642
104.04924	119.318863
106.064934	47.369827
108.055977	42.726521
112.04985	653.604248
119.059502	103.792763
121.076599	240.180954
123.09124	107.185814
124.050201	2517.039551
124.058807	81.391518
124.093895	81.163544
131.059647	387.125244
132.065277	42.331467
134.047699	21.431067
138.065475	37.834843
148.086609	914.370728
149.083862	59.140221
164.082138	90.075188
165.895889	21.097683
166.01915	40.75856
166.083221	28.327763
166.097305	21862.585938
166.108871	68.201668
166.114639	134.478897
166.127396	18.207209
166.80661	12.186771
166.9263	19.325672
167.085938	18.369316
167.092346	220.714966
167.111374	56.872826
167.239441	23.403847
167.282791	18.426779
167.362625	21.772156
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229432
PEPMASS=275.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PF-06305591 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(N)=O)C(N)c1nc2c(cc(C(C)(C)C)cc2)[nH]1
INCHI=InChI=1S/C15H22N4O/c1-8(13(17)20)12(16)14-18-10-6-5-9(15(2,3)4)7-11(10)19-14/h5-8,12H,16H2,1-4H3,(H2,17,20)(H,18,19)
INCHIAUX=APWZIFIAVVFPNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229432
SCANS=17949
44.012924	91.177971
45.043934	179.044128
55.054199	26.672749
56.049316	478.513855
57.033566	161.767853
57.069786	812.621338
58.065311	1565.502686
65.037468	65.581406
77.038544	90.280151
84.04438	577.067566
92.049423	113.038025
101.070663	645.450378
102.055107	89.993767
104.061989	71.022339
106.063057	19.794016
115.052216	80.831696
116.049599	208.27507
118.052361	157.631882
118.058197	55.78297
119.059799	590.48407
119.068741	125.434402
130.06488	85.542908
131.059509	70.547707
131.065506	85.907234
131.072617	134.311981
132.067566	186.260254
132.078522	62.466877
133.088501	309.747864
144.079193	60.409138
145.062836	61.466793
145.0755	463.555145
146.069763	27.422029
156.069916	105.562325
157.071121	46.200802
157.077133	61.1157
158.083557	1464.013794
159.091293	2746.893066
160.089676	135.178589
160.105087	53.234356
171.090515	77.373314
172.085632	355.993011
172.099884	508.547882
173.108978	109.421783
175.123184	3126.328613
175.138916	76.288589
176.117508	30.685707
185.107574	2275.919189
187.122253	72.378021
197.105286	268.86261
199.122849	7667.547363
200.151016	28.936094
200.200409	13.831326
202.134003	2094.082031
202.144699	129.36441
213.138382	301.091522
215.144882	129.652954
215.154266	44307.332031
215.172195	221.72525
215.580017	28.903915
215.590042	10.696512
215.996399	19.856222
216.107529	32.998047
216.147308	97.560219
216.404846	25.276621
216.428436	11.616348
216.58136	10.315101
217.12529	16.974768
217.16452	39.901234
217.942307	15.119606
241.132751	3469.474854
241.146362	67.983536
241.157776	49.477478
242.139862	78.225433
258.160828	270.871796
275.18457	145.791229
275.190338	87.33017
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229433
PEPMASS=589.26
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linperlisib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(NS(C)(=O)=O)cc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cn1
INCHI=InChI=1S/C28H37FN6O5S/c1-28(2,36)20-5-7-34(8-6-20)17-19-13-21(29)15-22-24(31-27(32-25(19)22)35-9-11-40-12-10-35)18-14-23(33-41(4,37)38)26(39-3)30-16-18/h13-16,20,33,36H,5-12,17H2,1-4H3
INCHIAUX=NVWKNQGHVMMAJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229433
SCANS=17950
85.051788	95.867592
122.048004	59.392235
123.05645	17.963358
124.111702	185.276886
126.127388	36.332245
240.09259	36.275097
252.081009	95.663033
278.083038	22.088036
284.118469	94.090996
307.12262	26.901119
308.129791	19.453033
337.132812	294.995667
338.130127	86.141335
352.113525	24.094484
352.122223	72.706566
366.130493	90.467377
366.140442	31.887564
367.143372	668.853699
368.1633	16.045012
446.088867	75.942329
446.114563	19.431881
446.129608	19007.902344
446.154266	95.692215
446.158447	78.369286
446.208954	16.196308
447.326874	16.375895
447.449066	10.642296
447.996368	15.415735
448.345886	13.888439
448.54364	12.747934
448.861725	15.573938
481.27655	13.945273
510.278229	24.142179
549.601562	24.836596
584.668945	23.381321
587.297302	10.28232
589.259583	1069.227539
589.272644	10.842558
589.286804	15.334444
590.268311	36.379314
590.273682	16.431074
591.250732	10.980539
593.255981	12.75727
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229434
PEPMASS=452.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pulrodemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229434
SCANS=17951
41.039085	79.438263
42.034145	317.805115
44.050316	98.327293
55.054554	617.266296
56.014389	69.693436
56.049786	407.632507
59.06002	371.363739
63.024097	198.535782
65.03894	78.010338
67.053993	1829.567871
68.048973	60.422325
69.044373	15222.285156
69.054779	100.005928
70.065483	89.182472
71.060028	199.255173
82.065117	788.719482
83.023811	2619.526367
83.031029	53.604874
83.034988	31.085382
83.060211	130.92337
84.019859	46.575378
84.08094	261.563751
95.060516	711.272278
103.054787	123.149574
108.066452	26.569016
109.07618	27.304665
112.08606	98.839516
121.042694	81.288277
123.091568	3522.11792
123.100395	115.268509
123.917587	13.738111
134.038879	71.458679
136.030884	351.465363
140.118317	509.88266
146.040665	59.791927
151.054855	3924.949707
151.067612	123.821709
210.660431	32.184597
242.041	25.412186
242.079498	31.24106
251.044235	51.744354
256.057129	183.082245
270.073273	54.537121
283.002075	17.225187
283.050201	43.004761
283.067749	7504.42334
283.087189	14.095752
284.240509	14.325918
284.364197	11.78594
297.084747	1106.898682
325.07724	711.336792
335.820862	39.234653
352.089417	4804.290527
352.10675	52.432587
352.11853	36.373863
353.086151	80.429146
354.643066	11.790993
366.091736	28.770872
367.102478	42.650383
369.11618	513.997131
379.129425	49.881489
381.086945	97.102928
381.115814	30673.460938
381.138306	225.240555
381.496246	40.401901
382.073181	16.886095
382.134399	40.750088
382.289978	32.363319
382.434814	31.855957
382.789795	19.192802
382.932739	20.629892
383.106995	15.362546
393.114777	153.055161
407.118286	13.724483
407.131348	638.656433
420.133911	27.123062
421.148376	119.236427
423.161011	84.967995
424.169556	29.464256
435.134918	100.135124
435.162872	17479.693359
435.190552	99.726418
436.475861	26.661154
436.539246	21.114002
437.156891	54.338814
437.173126	97.937431
437.289307	15.283174
452.189178	1741.018311
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229435
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorpromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229435
SCANS=17952
29.786695	24.105232
41.038921	63.61272
42.034153	683.515015
44.048962	132.031723
56.049412	280.167084
57.971066	48.861115
58.0536	33.237247
58.064877	28399.886719
58.07399	353.122467
58.119816	16.814669
58.286385	10.686475
58.400352	12.129873
58.478119	12.82971
58.512836	17.205837
58.705437	12.570908
58.993294	13.949617
59.062496	189.113937
71.073029	373.325409
79.020012	30.291809
86.08844	65.1287
86.096207	12683.883789
86.107208	171.298645
86.785072	18.284744
106.065926	87.195541
117.070229	148.043762
142.972122	70.023415
167.071075	66.409439
198.046448	35.466827
206.096497	52.672867
211.044617	307.441193
213.03627	23.893673
214.042664	829.150879
233.004654	379.962891
238.067337	80.523796
239.076004	1452.073364
241.064255	160.221497
246.01413	2628.821045
246.021118	13.593088
248.028198	34.296089
274.044434	556.868408
276.042267	73.720367
319.095215	29.787527
319.102875	468.619934
321.099426	46.441734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229436
PEPMASS=588.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C34H45N5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(41)43-24-27-26(2)28(23-29(27)40)39-25-36-31-32(39)37-34(35)38-33(31)42/h4-5,7-8,10-11,13-14,16-17,19-20,25,27-29,40H,2-3,6,9,12,15,18,21-24H2,1H3,(H3,35,37,38,42)
INCHIAUX=JKXZBXLUKNASPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229436
SCANS=17953
55.017391	103.986305
65.039482	103.006851
67.054428	179.843262
77.038422	214.867859
79.053848	408.628967
81.069252	748.376648
91.053787	1621.825562
93.069214	322.436737
95.084587	77.113617
107.085243	128.331985
110.034027	325.789246
117.070343	90.461327
123.115692	77.53183
124.085503	100.354553
129.069305	135.02739
131.086166	250.831604
133.098969	77.93634
135.031448	837.222046
141.069748	91.170425
143.087082	97.759064
145.101395	178.631744
152.056503	11583.544922
152.072418	123.295715
153.051361	124.04248
169.099686	76.22039
194.118683	57.717979
225.075241	42.504436
588.355164	284.750977
591.416443	67.084694
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229437
PEPMASS=433.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28)
INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229437
SCANS=17954
140.939209	11.0
143.163025	20.0
152.056076	119.0
205.011276	119.0
219.218842	111.0
269.561646	11.0
281.069244	68.0
284.163727	11.0
290.746216	11.0
300.10791	76.0
320.085052	11.0
325.117615	11.0
364.053009	11.0
374.082214	11.0
433.158264	66.0
433.171356	81.0
478.716461	11.0
546.792053	11.0
603.361267	11.0
635.014954	11.0
672.29071	11.0
695.554016	11.0
823.547119	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229438
PEPMASS=411.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28)
INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229438
SCANS=17955
41.038052	43.22044
43.017803	92.090828
53.03828	75.22403
55.018078	162.699493
55.053406	122.021362
65.038429	586.912048
67.053596	80.183289
69.032387	10.475799
77.038223	404.958801
79.053711	2492.501465
81.032257	130.062714
81.069778	2817.982178
81.077591	44.018917
82.039162	63.161442
82.067307	11.510892
83.02446	10.143197
83.048882	88.345245
91.053833	12204.154297
91.064186	209.844452
91.068375	58.78989
91.805923	21.160749
92.041664	15.535036
92.848595	15.902724
93.06897	129.946518
94.064751	69.949898
97.06459	199.904984
104.048851	71.829407
106.064835	7437.601562
106.074608	139.576385
106.080757	90.463318
106.908867	18.366972
107.034218	28.51655
107.048584	1109.778687
109.05056	595.827759
109.064369	1244.559326
110.034332	2720.656494
110.042664	138.742249
117.070045	45.777897
118.063187	53.332691
129.069794	299.630615
131.047546	69.899757
131.085876	31.844131
133.063965	88.450966
134.045242	316.308533
134.057678	78.284355
135.030075	8998.923828
135.044067	1159.107056
136.027481	166.979019
136.044083	61.579086
136.077194	59.484558
141.07132	453.844635
143.085983	16.519611
150.055496	134.134125
152.040588	44.066257
152.056442	31648.181641
152.070831	358.048248
152.080551	45.97298
152.687225	20.705738
153.040558	251.68718
153.05217	159.619766
153.189407	18.044529
153.311707	21.54756
153.523941	12.225842
153.599655	17.383017
155.089172	117.438118
157.098846	155.749985
164.054245	69.304359
167.086533	140.124405
168.089661	97.173019
169.10054	202.336319
178.076584	121.772041
179.086502	313.645477
185.097366	486.374268
197.097702	104.755638
205.10878	22.208147
214.12381	143.039307
232.132492	1617.144775
232.15062	142.151733
240.086777	195.559952
242.100876	143.349655
260.114624	668.72406
260.127258	139.652603
278.125031	226.212448
318.135132	38.081753
366.153717	34.416119
366.158447	94.225998
411.179901	306.12204
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229440
PEPMASS=352.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)
INCHIAUX=RLJFXPQTJCNTCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229440
SCANS=17957
39.050243	19.680414
41.039272	177.13205
43.017483	276.006104
45.034286	82.997993
55.017204	232.560349
55.029255	204.185104
55.053032	51.836605
57.033112	439.105011
59.048843	50.245083
61.028564	117.175186
67.053871	86.835335
69.033356	281.689514
69.06942	989.641785
71.012955	228.440582
73.02829	162.3405
82.038902	160.039108
84.0802	720.641418
85.02829	127.322189
86.032181	75.046623
87.043785	91.289711
94.042358	62.62318
96.080101	129.656403
97.030678	106.904968
97.051064	190.171722
110.034904	139.714157
111.091537	3186.634033
111.101646	135.190674
121.050713	141.112793
123.068504	31.115925
123.091042	306.75647
124.064163	54.034321
125.046928	137.817429
134.046265	298.517273
137.045639	444.342865
138.10141	225.726578
146.047424	111.31617
147.064606	47.17889
148.086884	130.976379
150.052414	131.416183
151.048721	124.541901
151.061859	77.317886
152.056305	2421.387695
163.062317	162.806625
164.056198	2918.045166
165.11293	2305.117432
165.122437	75.257927
175.096176	221.608978
176.082428	96.277802
177.113144	148.937729
178.068848	98.303345
190.073151	110.201096
191.07515	178.246429
192.123795	105.512657
193.107788	439.994781
202.109619	148.030411
218.103867	678.173584
220.093613	83.159691
220.119507	82636.539062
220.137711	1031.467773
220.25209	24.573366
220.432434	30.820314
220.549866	54.084137
220.558075	98.462349
220.61116	22.100618
220.696198	21.115879
220.753967	13.560124
220.84082	15.441422
220.893082	17.831806
220.924362	41.837498
221.019287	50.827198
221.109329	126.332207
221.217194	11.071549
221.376923	18.188848
221.400375	40.901909
221.438782	31.08325
221.509048	35.954052
221.554626	24.950283
221.744049	34.237839
221.892822	61.949951
221.905426	15.754272
222.274033	11.438527
222.441559	22.578188
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229441
PEPMASS=381.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3479685 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F
INCHI=InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3
INCHIAUX=ODPLOBOUUYBVJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229441
SCANS=17958
55.055138	164.556763
56.048599	106.506851
74.059402	982.063599
82.065224	349.941315
94.064507	259.529358
107.625343	32.649208
109.044594	2026.956055
114.09079	691.196167
115.052452	270.815125
135.059601	2135.767578
138.071793	119.925133
143.005432	10103.037109
144.08049	210.946213
145.002045	1355.354126
146.053055	218.061157
149.075668	388.742035
161.074203	244.827774
172.031311	925.410767
174.030212	233.430573
208.112778	111.036201
210.128128	2145.761719
222.129288	1818.069946
266.051025	184.508575
350.114746	153.687866
381.154602	1598.198242
383.150909	239.984879
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229443
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229443
SCANS=17960
32.410923	58.807259
37.007511	217.758408
39.02314	1324.294434
39.985874	54.124096
41.038769	2692.825195
41.044533	137.604797
42.034054	336.018005
43.017399	236.082565
43.054653	240.330124
44.049656	1993.87146
45.033752	2638.020752
45.040081	70.910942
53.038368	536.822754
54.032635	115.195557
54.977375	44.565666
55.017483	57.532398
55.054176	14138.31543
55.061623	67.194061
55.062386	87.559746
55.723255	48.084366
56.049004	931.068542
57.033276	1179.807861
57.037491	47.939407
57.069901	515.875366
58.064976	2141.05542
58.075844	52.107494
59.049126	225.129074
60.04427	1764.161987
61.027805	62.53772
65.038902	182.97934
67.01683	47.504921
67.041733	581.47821
67.054169	625.930298
68.049347	2823.588867
69.033302	3722.617188
69.045448	44.670555
69.057526	71.208206
69.069717	6487.174316
69.076294	92.717201
70.030579	46.862694
70.064857	1536.008911
71.013222	54.68874
71.049408	489.803406
72.044037	756.186951
72.0811	558.18219
73.028412	253.060867
73.037636	88.801636
74.060165	918.126038
79.05471	207.886993
80.049225	4871.777344
81.033203	299.153259
81.04364	59.331997
81.069725	717.687195
82.064774	4411.099121
83.048904	465.945923
83.085121	2857.02124
84.043625	839.201538
84.080582	427.178223
85.029556	163.178528
86.05999	1953.168457
87.042412	88.938942
88.074905	191.643875
90.055252	334.713745
92.049355	699.121521
94.064873	656.283203
95.084808	168.88092
96.043785	555.410706
96.080704	448.231903
97.10054	44.838329
98.059631	1953.273682
98.096497	242.754013
99.043221	412.803589
100.075386	2152.880615
102.054642	1117.5448
110.059662	3710.249756
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112.076195	596.956177
114.055122	375.804993
116.070602	3227.718506
122.058907	87.632477
124.073723	115.992188
125.1297	84.158875
128.07019	2433.570068
130.086594	73.085579
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138.127167	64.681526
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140.144958	79.791702
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154.15889	443.164185
158.081192	346.56427
160.096069	268.714203
164.09137	1107.413696
168.175049	109.386429
176.091934	164.34642
180.176163	72.648163
184.169601	472.704498
186.18512	5249.691895
186.200867	50.984524
192.174576	672.898682
196.170197	198.776474
200.201004	1256.859253
200.21373	60.835571
204.173599	74.137245
206.190033	173.75589
208.168839	1104.947144
210.185135	75.609215
212.200836	357.959961
214.180557	149.129578
216.1819	70.367828
216.195801	3512.430664
222.185837	127.424171
224.20108	530.749817
226.179062	174.054932
226.21701	97.505531
228.19548	946.399597
234.184937	173.026169
236.201843	399.140137
238.216049	655.065796
240.196152	3337.628906
241.193771	56.684887
242.211609	2139.900391
246.206772	1260.955566
252.195541	658.695862
254.210892	3311.58667
255.207169	45.498951
255.220261	51.419365
258.206268	15644.070312
258.224945	85.71563
266.211304	1380.943726
270.205719	199.070831
272.22049	279.103638
284.221863	7453.257324
284.234863	127.704254
284.246368	48.625359
288.216461	127.482124
302.232666	17447.123047
302.254089	76.060051
302.256958	55.705589
303.561615	59.899498
304.241302	80.58503
320.125793	64.223869
320.229706	187.597992
320.243195	26570.099609
320.266479	104.093544
321.259338	102.640572
322.255615	53.851948
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229444
PEPMASS=432.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229444
SCANS=17961
43.017895	89.391739
69.034225	150.67067
97.028015	1286.43689
174.038361	2276.364014
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229445
PEPMASS=410.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229445
SCANS=17962
38.015984	114.967491
39.023117	1310.132568
40.274696	17.14179
41.03862	2679.276367
43.017719	9299.144531
45.033863	98.871773
55.017662	243.364975
60.869629	116.787003
68.998169	51.343548
69.033333	16244.755859
69.041977	132.607101
69.665726	45.806717
85.028305	1702.534546
85.0354	93.521561
97.010574	138.601242
97.017868	230.965012
97.028275	268165.09375
97.039963	11401.768555
97.101646	60.746914
97.111931	112.592934
97.235626	18.98151
97.306587	99.455605
97.313904	764.508118
97.320259	806.584106
97.355721	46.537296
97.393265	12.040224
97.59642	34.463169
97.602531	44.818737
97.635216	55.624996
97.641068	19.790691
97.657753	55.103882
97.721283	82.031914
97.865433	18.205614
97.880569	11.40706
97.948158	20.574142
98.004204	13.489368
98.010544	27.284985
98.098228	10.224412
98.126633	18.98151
98.156296	35.04578
98.165665	31.683567
98.247627	10.073059
98.383514	40.963779
98.579094	25.457922
98.823273	22.183418
98.929871	36.703148
98.942818	12.249073
100.592705	23.024353
110.034821	1356.851807
115.038261	662.430176
127.040764	97.999077
135.029724	2419.522217
135.038025	44.119156
139.038483	24599.882812
139.976868	60.568436
152.056534	12188.579102
152.067459	204.686447
157.049103	2292.882324
259.078918	1050.674194
260.084686	131.226578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229446
PEPMASS=517.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=19870-46-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229446
SCANS=17963
79.05426	198.057587
89.0383	1654.769043
107.048729	899.790344
117.033119	3404.014404
135.044022	6387.426758
145.027969	6146.234375
163.038788	22402.59375
163.055252	183.955856
163.8246	33.840691
337.09082	23.903391
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229447
PEPMASS=460.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229447
SCANS=17964
43.01852	100.0
44.048565	22.0
61.010628	108.0
101.060326	104.0
111.041862	77.0
113.060165	140.0
134.030136	100.0
134.039215	33.0
172.066696	99.0
210.084091	71.0
223.023315	59.0
236.020935	125.0
266.030609	642.269348
266.040466	127.0
284.041962	97.0
340.114685	11.0
386.0495	371.0
395.710846	11.0
460.107361	73.0
460.125793	1001.327271
461.280487	11.0
537.823914	11.0
919.450256	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229448
PEPMASS=438.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229448
SCANS=17965
39.023155	55.359871
46.968079	104.804558
52.017422	64.67392
54.033455	96.842033
54.985462	12.8886
55.017578	341.102173
56.048618	100.202133
67.029175	246.090103
67.041832	85.168961
69.044502	164.698395
70.028885	71.365372
78.034538	279.64212
80.050362	257.595337
81.044701	1029.204102
81.056335	76.139046
82.028252	184.733673
82.06469	103.895813
94.039413	790.974976
95.022911	241.475388
95.05986	98.206284
96.995438	108.656487
97.039619	159.57312
102.994186	1270.989624
107.060165	2516.877441
107.067726	168.102768
110.034668	133.384872
112.050995	378.774445
113.035355	97.600677
115.004807	238.827225
119.059563	66.40567
120.020386	123.083809
121.028481	80.680244
122.034485	118.93483
122.070564	76.852211
124.050133	1704.966919
124.062042	60.678825
130.015732	99.523705
133.039169	70.408508
134.07132	95.802742
136.050095	1834.446655
139.999695	146.176941
145.999481	56.374603
150.065903	10500.496094
150.080414	78.216278
151.018692	38.240578
151.098053	26.879541
151.14502	19.950466
153.021423	96.036522
158.011429	3346.183838
166.061844	291.513519
168.075897	75.870239
171.032867	150.378998
174.006668	517.624756
178.01857	36.449165
180.076324	81.312302
188.020721	191.188828
196.07193	830.445557
196.106171	19.536312
200.055099	78.155396
201.041672	108.15152
214.037674	25723.373047
214.05368	170.771774
215.031082	76.979607
215.351242	11.168447
215.605698	19.18224
226.038086	135.472382
244.04834	63751.816406
244.067734	849.808167
244.082596	15.876999
244.364532	16.058195
244.500488	29.620245
244.509857	31.382721
244.742767	43.189777
244.778336	31.970211
245.145889	13.56579
245.237183	17.552696
245.26767	32.595444
245.279251	15.179602
245.318069	28.188511
245.341324	20.92482
245.495346	41.785107
245.520401	15.301107
246.302902	15.908055
262.058075	87.238518
364.070557	815.808777
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229449
PEPMASS=382.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C17H23N3O7/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)20-8-7-12(21)19-16(20)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H,19,21,25)
INCHIAUX=KDBKCHHPHAOPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229449
SCANS=17966
38.015263	98.0
41.038246	147.0
42.033241	61.0
43.01852	116.0
43.054585	129.0
44.362885	11.0
50.289635	11.0
55.018078	85.0
55.021572	35.0
70.027702	348.0
80.948212	89.0
82.064125	106.0
85.617493	11.0
90.989098	11.0
96.007889	22.0
96.542633	14.0
105.070259	76.0
110.022095	248.0
113.034752	2805.94873
113.045135	85.0
114.034203	140.0
119.083557	98.0
121.742813	11.0
122.02198	86.0
143.00708	150.0
144.999237	45.0
145.974854	65.0
167.129288	11.0
207.135117	88.0
312.182312	69.0
319.613159	11.0
344.881561	11.0
350.09137	321.0
365.195648	86.0
386.646667	11.0
389.375336	11.0
546.072449	11.0
692.475647	11.0
853.031006	11.0
907.393555	11.0
948.943237	11.0
1274.588013	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229450
PEPMASS=456.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229450
SCANS=17967
99.024261	104.065941
112.049889	123.259583
134.032806	331.114441
398.173676	150.132187
401.14502	43.617294
436.125031	1260.528931
436.161285	89.063156
456.130157	445.647369
457.130676	31.10421
458.120392	31.902447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229451
PEPMASS=297.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EXEMESTANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3
INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229451
SCANS=17968
39.025688	138.044617
41.038113	77.064926
43.017845	306.774963
43.053982	89.293327
53.03828	177.441162
55.017509	346.782593
55.054054	1297.160156
65.039459	203.348999
67.053764	1184.462036
67.060944	117.036263
69.03363	60.297421
69.070076	151.521637
77.038361	4080.111084
77.049553	77.314209
78.029778	49.570152
79.053993	7215.650391
79.061745	67.797142
80.061996	26.086729
81.069244	870.606812
83.049301	344.863647
91.053787	7305.020996
93.062576	33.038807
93.069572	7106.024902
93.081131	134.943115
95.085175	617.915649
97.064964	635.830811
103.054993	450.725616
105.044609	82.156082
105.069397	5472.947754
105.078621	165.189056
107.049004	839.298889
107.054916	17.67433
107.085739	3409.3125
109.064247	491.004425
109.101875	19.135418
115.053764	906.487793
117.069412	803.737732
119.060699	58.096813
119.085419	1666.524414
121.064545	6046.428711
121.078094	77.620178
121.101273	3434.19458
123.079826	150.81514
123.115257	156.290573
127.053391	120.732399
128.061234	228.096313
129.06987	862.293274
131.048752	162.860168
131.085068	1110.373657
132.057053	754.535583
133.06424	786.352173
133.100723	404.862335
135.079544	1496.677002
137.094925	87.27639
141.068756	308.132538
143.084427	404.50708
144.054947	221.404739
145.065125	1172.839355
145.101944	1078.049683
147.080154	1240.585449
147.119049	317.918457
149.095825	1939.724487
149.107269	110.090622
152.058807	59.654865
153.070724	131.880951
155.084579	226.873474
157.063873	112.185539
157.101196	232.390579
158.073944	238.956909
159.079666	884.028748
159.088043	94.450615
159.116287	327.267914
161.09668	380.877899
161.132004	120.699646
163.1138	410.867584
165.070663	145.207123
171.080048	594.677307
171.115585	272.912506
173.095444	600.048584
175.111786	142.334106
177.124908	75.047485
180.09201	88.559547
181.062866	62.141945
183.079147	48.474689
184.087845	74.921501
185.096161	920.773621
187.109467	307.155212
189.125916	81.564484
195.080719	96.401596
197.097702	180.769348
199.111618	139.40625
205.105164	88.71347
209.096268	162.465637
209.135773	30.302387
211.111877	339.252716
213.127426	204.49324
219.115555	109.494507
223.111664	116.081764
227.108185	42.663345
237.12648	202.639847
239.142776	181.923752
249.129913	31.133921
251.137619	126.615723
253.1604	101.488647
255.174927	24.08259
264.152008	83.405869
279.167816	47.538815
279.174896	262.244812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229452
PEPMASS=381.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL658597 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1
INCHI=InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3
INCHIAUX=BBLZNCBOMKSSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229452
SCANS=17969
56.049259	603.022766
56.062489	87.306808
77.037132	258.482941
83.050003	115.278412
93.068947	130.988632
105.057381	177.340897
105.069092	246.534073
107.048416	89.982956
108.057007	684.14209
111.067642	114.210228
118.064964	1117.955688
119.073036	3042.9646
119.086739	331.528381
120.04528	119.193184
122.060516	909.942993
129.071091	119.767044
130.065094	119.085228
131.071243	336.284119
131.084854	174.960236
133.051666	501.748749
133.086899	276.568176
133.103119	275.760468
134.060394	1450.735718
135.080582	192.46022
135.116806	106.340912
136.075958	1817.6073
142.076218	108.409088
144.080139	276.852264
144.092865	93.340897
145.088348	415.284119
146.059601	264.504333
147.078995	137.579544
148.074448	558.534851
150.091248	2187.857666
156.09317	67.181816
159.103104	157.943192
159.117004	606.965881
160.075363	1233.840942
161.083008	1197.477173
162.091278	1397.171265
163.083908	123.988632
164.107101	900.267639
172.09053	142.170456
172.11171	148.767059
174.091034	2495.338867
175.11232	191.301132
176.14209	94.607956
187.110458	469.867584
187.133942	34.948864
189.100098	168.971588
189.114487	950.621765
189.127792	2183.781494
190.143448	35.86364
191.117538	5726.436035
193.134842	81.965912
200.106628	339.738617
201.123367	97.590912
203.130768	165.948883
203.142883	2105.5
204.138062	5966.32959
204.156387	171.621857
204.942856	16.738636
214.12262	254.455154
215.129807	1486.931152
217.145126	450.767059
218.151627	939.871826
230.153259	762.789734
232.169571	2876.628418
244.170502	578.170471
379.235016	903.57605
381.253876	5567.848633
680.394409	10.426136
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229453
PEPMASS=381.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3479685 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F
INCHI=InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3
INCHIAUX=ODPLOBOUUYBVJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229453
SCANS=17970
44.049934	204.477676
65.038109	124.729996
70.065178	148.477036
74.059242	449.380005
82.064636	238.190002
94.064651	119.56588
109.044708	2276.399414
113.082527	107.678238
114.090881	841.591125
115.054199	359.613525
135.060303	2366.073486
138.07196	208.312927
143.00592	11051.233398
144.080902	216.483505
145.003189	1342.351685
146.053741	356.980591
149.076004	732.321106
161.076477	284.617645
172.032135	1327.55957
174.0298	250.062332
176.087448	95.421181
190.101852	87.742935
192.118881	127.578819
210.128967	1908.68103
222.12915	1544.532471
248.063004	121.485878
266.056702	303.131775
359.133362	142.814102
381.154114	1708.536987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229454
PEPMASS=452.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pulrodemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229454
SCANS=17971
42.035202	99.435364
53.038704	47.748989
55.054272	941.400208
56.049618	421.418732
59.060543	291.876099
63.023891	68.195053
65.038521	150.005661
67.054146	891.652405
69.044724	12618.981445
69.054237	66.193764
69.503624	13.867986
70.065445	308.04306
71.060257	287.871094
82.064613	542.842712
83.023941	1983.621094
83.059242	129.090576
84.080956	158.241989
95.060135	869.942932
103.052887	97.732887
112.086105	197.918213
121.044617	80.108139
123.091751	2986.572021
136.030853	59.038906
140.11795	647.209961
146.04155	99.716782
151.055344	2905.188232
256.05835	149.144501
283.067688	7211.332031
283.080444	29.462519
283.088745	40.194683
297.083282	1032.30835
313.079224	66.803658
324.092682	37.293648
325.078125	593.02417
326.07724	28.314255
338.074799	38.074844
352.08905	3857.293457
352.108826	42.419697
352.120667	29.661678
353.079346	137.094238
353.085541	86.488701
367.103577	27.479601
368.102722	54.139343
369.112366	285.409637
380.966217	49.261829
381.078644	37.887775
381.115753	25628.984375
381.141083	64.623451
381.468719	14.22664
381.603394	21.308132
382.140045	40.185524
383.286713	15.828682
383.348083	29.624853
393.115784	166.474808
407.136505	318.221069
408.131195	163.925156
420.138214	134.448517
423.163147	324.862091
435.163208	12740.441406
435.193878	23.473818
436.825439	39.810337
436.861572	54.297253
437.175842	84.089294
452.189087	1297.840942
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229455
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorpromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229455
SCANS=17972
27.042566	43.205925
37.944839	52.684025
42.034142	559.615662
44.04966	248.423035
53.087601	56.774223
56.050102	293.019562
58.044712	35.907257
58.065292	17784.789062
58.074898	166.847153
71.072823	498.977112
86.096542	7712.430664
86.107269	86.181808
117.070999	110.193123
197.025299	42.595047
198.039886	62.538795
213.03595	69.539192
214.042221	628.838013
233.005005	113.312561
239.067459	53.358391
239.075867	661.561707
239.081635	94.562645
239.097321	48.242874
241.060593	107.755104
246.013855	2165.219482
246.039459	66.406975
248.008636	152.826538
274.041016	66.812546
274.047699	149.698807
319.103699	214.931168
405.232422	20.592093
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229456
PEPMASS=298.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037632707 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C13H19N3O5/c17-7-8-10(18)11(19)12(21-8)16-6-3-9(14-13(16)20)15-4-1-2-5-15/h3,6,8,10-12,17-19H,1-2,4-5,7H2
INCHIAUX=ZFIUCFWZYKWSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229456
SCANS=17973
70.065323	591.828735
71.013229	239.194962
81.044777	489.310638
81.056412	51.0
95.024124	936.349792
96.081062	81.410873
104.049156	183.222885
112.049759	656.955627
121.076881	305.250824
123.090469	98.458237
124.050865	3827.877686
124.064178	41.353779
131.061157	462.409821
137.059097	115.862129
148.086929	837.938904
166.097305	29907.642578
166.109924	79.572426
167.40654	16.895536
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229459
PEPMASS=411.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28)
INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229459
SCANS=17976
65.037613	366.278198
79.054268	2306.743408
79.065872	58.143051
80.024002	129.026779
81.070015	1565.010742
83.049515	130.606827
85.06398	71.228043
91.054268	8821.836914
94.041176	69.059494
97.063934	281.436981
104.048988	224.42215
106.065048	4364.540039
106.073532	45.405659
107.034935	103.772888
107.049316	654.948975
109.051506	309.16684
109.065399	565.283691
110.035095	1404.512085
111.033089	112.713425
111.046059	84.554085
122.036049	99.100235
134.046677	94.673172
134.058044	99.460175
135.03009	5554.441406
135.04425	586.708313
136.027679	96.698296
141.06929	353.832245
143.083969	74.488899
152.056824	19549.443359
152.069611	267.497833
152.762833	36.383266
152.798096	59.054619
153.039825	482.787903
155.086487	66.320641
155.094162	55.036854
164.056259	77.439186
167.084854	149.030457
185.098724	283.052795
197.097137	139.357697
232.133804	1328.294434
240.088181	283.993561
260.115906	278.065002
278.125214	240.797012
411.174683	162.470078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229460
PEPMASS=352.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)
INCHIAUX=RLJFXPQTJCNTCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229460
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229460
SCANS=17977
43.018013	123.041382
55.017151	313.761047
55.028507	238.272858
56.049801	201.925888
57.032558	303.826996
57.045422	120.842644
61.028419	262.297638
69.033813	235.032959
69.070374	1037.637573
82.040085	218.909286
84.081215	329.652313
96.080658	165.711014
98.032822	107.34697
111.092033	3362.883545
119.034073	105.652794
124.060516	175.123917
125.047272	823.729736
137.046509	443.769135
138.101959	317.909058
151.04892	179.900391
151.062057	132.248077
152.056824	2359.431152
164.056885	3132.358887
165.113632	2561.025146
175.097916	244.281281
176.056854	168.379944
176.099014	79.785133
177.111313	92.942017
178.068573	130.148697
190.071472	310.387634
193.107986	420.263153
202.108353	157.578674
218.103378	549.759033
220.119324	57907.371094
220.137283	480.762604
220.150299	58.809914
220.55925	61.297642
220.840195	20.528875
221.35025	48.702599
222.456375	25.793312
227.221985	23.768528
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229462
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229462
SCANS=17979
26.468199	122.0
27.78511	112.0
34.700111	115.0
35.93964	126.0
37.007664	230.0
37.756668	122.0
39.023575	1395.0
41.027691	131.0
41.03878	3700.981689
42.033962	530.0
43.018345	265.0
43.054569	475.0
44.04958	2919.0
45.033634	2400.0
47.319256	142.0
52.012138	161.0
52.913109	133.0
53.039139	366.0
54.034039	125.0
55.017719	308.0
55.054707	14665.0
56.050014	1224.0
56.450302	146.0
57.033447	1189.005127
57.037746	184.994873
57.070213	683.0
58.030144	227.0
58.065155	1959.165405
58.076141	107.0
60.025242	91.0
60.045036	2181.0
61.023514	136.0
65.038109	558.0
67.043091	448.0
67.054344	511.0
67.074066	193.0
68.049675	3248.0
69.033943	3336.438477
69.069809	6635.0
69.078598	149.0
70.029686	130.0
70.065437	2077.0
71.049492	553.0
72.04438	1012.0
72.081078	256.0
74.059784	321.0
74.070084	127.0
78.032211	114.0
79.05249	135.0
80.049294	4522.956055
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82.065079	3063.603516
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84.0457	401.0
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85.027771	221.0
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86.06086	2153.0
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90.055962	321.0
92.050224	761.0
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96.044472	657.205139
96.081223	215.0
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98.059959	2127.0
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99.045776	576.594727
100.075676	1712.0
102.054779	1100.0
102.464928	126.0
104.071434	244.0
110.059853	2556.0
110.06842	157.0
111.046059	127.0
112.07637	760.0
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114.056496	175.0
114.091164	209.0
116.070267	2707.500977
121.089554	118.0
123.114868	101.0
124.075211	126.0
127.062416	185.0
128.07074	3020.0
128.081833	118.0
128.10672	166.0
134.092896	128.0
142.087326	1027.0
146.079819	1153.541626
154.158417	536.296143
160.095734	754.0
164.093048	1125.695435
172.170746	114.0
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176.141953	121.0
182.156082	113.0
184.167938	202.0
184.172806	162.0
186.158737	127.0
186.185608	4661.199707
186.212891	178.0
187.178009	122.0
192.175217	1095.0
200.202866	1055.0
206.190781	435.259003
206.201553	117.0
208.171265	546.0
212.200851	299.465515
216.19574	2577.293213
222.181	142.0
225.204193	175.0
226.18248	294.0
228.195709	708.0
230.213684	219.0
234.18985	283.0
236.201279	621.0
238.217163	1175.763794
240.199295	2029.816528
241.221436	111.0
242.212448	1603.793091
246.207581	1136.935425
246.21843	168.0
252.195404	522.0
253.212296	124.0
254.192291	206.0
254.212326	2434.326904
255.211594	226.0
256.224945	542.0
257.690552	97.0
258.20697	12069.0
266.210876	1465.692261
272.221741	579.0
284.221527	5192.161133
288.219849	343.0
302.221283	252.0
302.232483	13224.742188
302.247345	115.0
303.903412	113.0
320.233765	250.0
320.2435	17966.0
321.271667	93.0
322.242188	321.329865
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229464
PEPMASS=410.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229464
SCANS=17981
39.023636	397.0
41.038895	403.0
41.385601	39.0
43.017902	1265.274536
49.453899	129.0
61.506641	123.0
62.177303	98.0
69.025215	123.0
69.034027	1064.328003
79.746643	92.0
92.684662	78.0
95.721153	43.0
97.008537	86.0
97.028534	14392.0
97.036385	253.0
97.041023	73.0
98.464973	46.0
106.51371	27.0
109.05246	96.0
135.031555	188.0
139.038742	1570.58728
152.056595	1164.0
153.042496	105.0
157.051529	190.0
1228.524414	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229465
PEPMASS=432.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229465
SCANS=17982
69.033546	76.843842
97.028648	639.193237
174.038147	1569.401611
175.03476	44.392323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229466
PEPMASS=517.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=19870-46-3 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C=Cc1cc(O)c(O)cc1)OC1CC(OC(=O)C=Cc2cc(O)c(O)cc2)(C(=O)O)CC(O)C1O
INCHI=InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)
INCHIAUX=YDDUMTOHNYZQPO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229466
SCANS=17983
55.018044	62.741734
77.039238	51.800697
79.054047	162.6026
89.038963	756.51825
107.049232	119.662376
111.042084	58.751091
117.033424	1692.72937
135.044083	3616.441406
145.028305	3608.685303
163.039261	14751.6875
163.056259	55.401485
319.082825	134.319031
337.089111	79.551559
337.095093	69.192474
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229467
PEPMASS=438.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229467
SCANS=17984
44.267223	16.198778
45.771294	24.098078
46.968521	108.602242
53.044575	16.331974
55.017597	174.401764
56.049507	106.289284
57.033562	29.038805
68.045197	46.799042
69.007698	26.51697
69.04464	45.805126
70.029686	31.966454
78.034134	62.614944
80.049103	62.419941
80.053589	13.528823
81.044464	496.826813
81.056557	26.059065
82.02906	137.174545
82.063423	28.804716
84.043961	10.472465
94.039345	255.219269
94.044945	21.650375
95.061844	71.599648
97.039375	26.078856
97.071014	24.596642
102.993477	403.517059
103.00618	41.685081
106.047165	26.292282
107.060005	716.637085
107.065033	44.7747
112.048988	113.401215
113.032982	41.307491
114.023071	43.965153
115.005615	92.301659
115.01461	26.130503
120.021561	28.204176
121.03019	44.174938
122.034607	37.336559
122.070633	113.211807
123.056343	38.819378
124.050476	548.259155
124.063461	32.842461
128.077667	26.733892
130.016357	59.480602
132.020355	19.999981
134.071365	81.244102
136.050583	795.121582
136.060043	36.706734
140.000687	113.551971
150.066177	3310.755127
150.080658	51.711807
150.523773	14.485712
151.083725	39.394627
158.011398	1005.362427
166.060608	36.882298
168.078918	16.897148
174.003983	167.851273
179.98291	10.697778
181.05162	22.71471
188.022568	160.670227
196.069778	75.508713
214.029175	42.390961
214.037796	7294.883789
214.04631	101.199654
214.054626	17.844263
214.780289	14.223423
215.032349	28.966053
215.051193	11.069002
218.382935	23.426062
244.008987	13.933475
244.031555	27.079309
244.036728	16.221312
244.04808	17823.462891
244.059891	15.256887
244.063721	12.081628
244.067734	90.968315
244.501236	13.604233
244.510681	10.8898
245.214233	12.372412
245.856888	12.627229
262.058746	58.900902
364.0625	18.912155
364.070404	332.817383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229468
PEPMASS=382.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)OCC1OC(C#N)(n2ccc(=O)[nH]c2=O)C(O)C1O
INCHI=InChI=1S/C17H23N3O7/c1-2-3-4-5-6-13(22)26-9-11-14(23)15(24)17(10-18,27-11)20-8-7-12(21)19-16(20)25/h7-8,11,14-15,23-24H,2-6,9H2,1H3,(H,19,21,25)
INCHIAUX=KDBKCHHPHAOPEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229468
SCANS=17985
43.054234	70.863335
70.028725	157.549576
85.028053	193.190536
89.058006	21.636681
95.025429	72.435593
96.00808	328.412476
99.079163	28.150534
113.034363	1983.491943
113.040504	122.408638
113.096161	155.017365
123.07827	25.485268
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229469
PEPMASS=456.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229469
SCANS=17986
112.050346	70.525978
134.033142	145.991669
290.114899	15.654079
291.037109	13.58825
311.123871	25.168211
398.168762	34.847652
399.948273	18.942966
400.149841	33.016472
414.142059	11.277085
436.125183	461.692261
436.20105	16.628149
438.110687	21.465927
456.130371	144.421616
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229470
PEPMASS=297.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EXEMESTANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3
INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229470
SCANS=17987
39.025299	139.295914
41.039097	95.208008
43.017731	156.169403
55.018078	208.913086
55.054176	841.247986
65.03817	139.879425
67.053886	453.899231
69.071381	81.248993
77.038155	1855.62439
77.04409	40.339832
79.054207	2930.077881
80.065605	24.272736
81.069214	268.360107
83.048798	95.715279
91.054237	3933.652344
91.930176	25.117914
93.070015	3111.889404
97.064972	254.666641
103.054771	384.103455
105.069916	2574.303711
106.048317	58.414234
107.049843	254.162598
107.085617	1662.681274
109.065292	87.748512
115.055016	524.518738
117.069305	351.602142
119.084969	359.477325
121.064316	2266.897949
121.101089	1631.276489
127.052963	94.175232
127.057518	144.542709
129.070419	375.033508
131.04866	136.358398
131.086075	283.084503
132.05603	284.44809
133.101425	157.900742
135.079132	763.83667
141.069916	100.154686
143.085129	198.702972
145.064774	413.087555
145.101349	502.271576
147.079178	452.715546
147.086334	26.113087
149.09436	576.900269
156.090591	30.883619
157.103073	145.947006
158.070145	152.664719
160.083801	82.043053
161.094742	204.433151
161.132339	63.098904
163.113388	162.03566
167.08667	34.820957
169.099777	36.495049
171.117508	68.999474
172.089447	106.608765
179.083939	58.704769
185.095764	208.467087
195.081863	59.431499
208.08905	58.718449
209.09491	103.010338
211.111786	218.341827
223.116074	125.839836
235.112366	52.654236
237.126755	110.944435
251.142883	45.68187
253.153351	25.424093
297.184235	64.974838
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229471
PEPMASS=381.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL658597 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1
INCHI=InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3
INCHIAUX=BBLZNCBOMKSSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229471
SCANS=17988
56.048901	117.868851
67.054771	82.118401
77.039238	115.927147
80.050331	105.0
106.065712	210.260498
108.056786	185.542786
118.06398	277.757324
119.072868	977.648804
121.052223	192.162125
131.073135	156.127487
133.10173	237.763199
134.059555	528.469971
136.075577	839.268738
144.094238	142.788712
146.094986	167.928955
148.075974	135.4991
150.091324	738.792358
150.1064	15.289617
159.117172	441.961792
160.076309	199.826965
162.090805	659.706787
164.106567	314.905304
173.09201	116.236794
174.092224	942.530396
175.112534	193.194916
187.113068	281.568298
189.114853	336.328461
189.12735	678.715088
191.118301	2470.137207
203.130234	212.129333
203.14296	503.664551
204.13913	2859.76123
205.148438	138.406921
215.12941	894.132019
217.145645	191.131149
217.155334	103.395264
218.153763	565.327881
230.153259	567.548279
232.169617	1374.945435
244.168121	182.333344
366.227783	64.730415
379.238434	431.735901
381.254486	2269.148926
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229472
PEPMASS=381.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL3479685 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(CO)CC(CNCc2cc(F)c(Cl)cc2)C1c1ccccc1F
INCHI=InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3
INCHIAUX=ODPLOBOUUYBVJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229472
SCANS=17989
56.050083	211.759995
70.065193	201.110428
74.060036	830.901794
82.064873	334.173553
94.064537	160.650299
109.044121	2328.94458
114.091293	722.201782
115.052834	148.387375
123.060715	101.518837
133.043854	172.113022
135.060349	2231.106201
138.07106	322.898407
143.00563	11978.862305
144.08049	95.553909
145.002441	1368.290039
146.051697	538.343506
149.075485	820.559937
161.075333	309.444885
172.032532	1463.366455
210.128723	2820.867432
222.12915	2172.166504
306.087982	41.439079
381.154724	2015.858398
381.173767	63.882565
383.150574	624.865906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229473
PEPMASS=452.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pulrodemstat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(F)cc(-c2c(-c3cc(F)c(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
INCHI=InChI=1S/C24H23F2N5O2/c1-30-23(32)21(14-5-6-20(33-2)19(26)11-14)22(15-3-4-16(13-27)18(25)12-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
INCHIAUX=NBAIXBAUHIQQGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229473
SCANS=17990
34.609562	11.0
35.483551	11.0
36.97715	11.0
38.004185	11.0
40.936245	11.0
41.026733	97.0
52.072227	11.0
55.055042	410.0
58.800152	11.0
59.060581	13.0
63.023708	154.0
66.524681	11.0
67.055687	364.75473
69.044601	2406.639404
69.97319	48.0
70.041527	152.0
71.061279	125.0
74.790947	11.0
80.049881	105.0
82.063629	234.0
83.023926	503.0
84.080368	109.0
94.178467	11.0
94.410286	11.0
95.444717	11.0
96.037918	118.0
96.064079	118.0
112.087761	110.0
123.091866	441.0
136.033035	101.0
140.117081	56.0
144.478546	11.0
151.054291	788.0
165.055435	120.0
222.040436	11.0
225.67807	11.0
231.796906	11.0
235.378311	11.0
235.928024	11.0
256.051697	79.0
270.071167	94.0
283.069153	1552.0
297.081818	159.0
299.750244	47.0
310.081024	81.0
325.079224	286.0
352.092407	486.675476
365.086182	36.0
369.115051	184.0
381.116516	3455.733887
381.142731	136.0
381.679871	35.0
382.253876	32.0
384.914673	35.0
392.003387	11.0
393.114319	116.0
398.886963	11.0
407.129639	184.0
412.999847	11.0
432.503448	11.0
435.160492	1322.651367
436.189148	37.0
437.124512	32.0
437.147491	81.0
452.187836	158.0
455.924713	35.0
539.481445	11.0
590.585571	11.0
641.835449	11.0
692.338196	11.0
696.991028	11.0
818.735657	11.0
822.172729	11.0
833.16156	11.0
860.473633	11.0
933.481262	11.0
943.961914	11.0
986.025696	11.0
1023.2005	11.0
1145.922974	11.0
1241.384888	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229474
PEPMASS=381.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL658597 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(N2CCN(c3c(C)c4c(OC(C)(C)C4)c(C)c3C)CC2)cc1
INCHI=InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3
INCHIAUX=BBLZNCBOMKSSDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229474
SCANS=17991
56.05183	124.016197
59.937691	10.565732
107.050339	99.951401
118.06559	268.688477
119.072792	741.598755
122.058952	323.182953
122.066017	166.231781
130.076401	127.434265
133.053436	54.54953
135.069305	339.037354
135.081909	99.680992
145.088852	216.918991
149.088745	67.007477
159.116577	274.958801
161.078415	129.936447
162.092178	670.93927
164.109634	190.82991
174.091507	1112.298462
175.109177	198.91153
189.116409	366.082855
189.127304	593.624939
191.117691	1523.910889
191.144791	74.948288
200.108582	126.697197
203.143143	213.785675
204.137146	1367.670776
215.128906	441.230255
217.143173	136.446106
217.155518	98.354515
218.153366	276.867279
232.170883	777.362793
244.169662	87.788788
367.233337	72.828659
367.641449	10.565732
379.238647	416.785339
381.253845	1178.672241
382.251587	130.199371
671.829468	10.565732
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229475
PEPMASS=298.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AKOS037632707 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc(N2CCCC2)ccn1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C13H19N3O5/c17-7-8-10(18)11(19)12(21-8)16-6-3-9(14-13(16)20)15-4-1-2-5-15/h3,6,8,10-12,17-19H,1-2,4-5,7H2
INCHIAUX=ZFIUCFWZYKWSQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229475
SCANS=17992
41.039185	45.592766
43.018272	105.680634
45.036869	49.233921
53.037411	71.270767
55.017895	136.258286
55.054222	512.431519
61.02718	93.066658
68.013779	36.596939
68.048752	53.801586
69.045128	141.067688
70.065132	321.992889
71.012733	61.977837
71.023453	40.982777
72.081726	163.258545
73.027489	44.061417
80.049881	44.259571
81.044807	442.228546
82.028702	51.999172
85.027763	34.863312
94.040016	68.832657
94.065262	111.918991
95.024239	702.060059
95.060844	68.553085
96.036331	13.650009
96.081543	217.773193
97.039413	102.57943
104.049187	194.623657
106.064865	101.646942
107.06057	47.601116
108.054405	80.511604
108.066536	36.841537
112.050819	698.490417
119.060135	126.392128
121.075531	280.62439
123.092812	197.445526
124.050423	4248.841797
124.062515	100.182144
124.797165	10.018492
125.046837	40.810032
131.061234	570.808594
134.046875	63.77272
136.050583	64.802155
138.064041	61.467331
139.085907	98.150627
148.087341	821.521057
164.08136	110.483727
166.070404	26.708941
166.097427	28471.144531
166.106766	173.055817
166.112564	86.708023
166.119843	16.644985
166.768036	25.765741
166.882553	20.674803
166.983185	13.647604
167.09314	55.224117
167.155716	25.027561
167.194031	16.034809
167.201248	28.776714
167.702026	16.112932
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229477
PEPMASS=411.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28)
INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229477
SCANS=17994
43.018616	95.537125
65.038673	334.367096
65.042854	151.263916
77.037865	137.446869
79.053963	1876.876953
81.070007	2327.523438
82.039078	118.919853
91.054184	9244.389648
91.063416	144.598465
97.066078	237.155426
104.048973	291.482178
106.065094	5992.538086
106.079651	42.017441
107.049423	593.260681
107.059822	103.857246
109.050301	388.124481
109.064613	867.567932
110.0345	2471.665039
110.044373	193.052872
129.068649	180.489975
134.04335	113.642807
134.05925	90.626427
135.030304	5703.003906
135.044464	898.702698
136.659393	40.825138
141.068344	385.659485
142.261215	10.72782
142.47139	11.013878
143.084488	181.239929
152.05658	23374.310547
152.070251	234.771515
152.837372	38.834629
152.966949	13.130316
153.017731	19.023199
153.040939	377.683563
153.054153	585.470581
155.088318	200.682312
157.100449	58.299763
164.057556	145.826431
166.075836	84.940445
167.085938	132.514816
169.102722	154.540482
185.093994	272.325165
214.121613	90.709656
216.08226	61.634991
232.132538	1545.46814
240.086899	294.616974
242.102707	64.307304
260.111847	193.360825
394.151978	47.190418
411.180511	196.020447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229478
PEPMASS=433.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1C(COC(=O)C(N)c2ccccc2)C(O)CC1n1cnc2c1nc(N)[nH]c2=O
INCHI=InChI=1S/C20H22N6O4/c1-10-12(8-30-19(29)15(21)11-5-3-2-4-6-11)14(27)7-13(10)26-9-23-16-17(26)24-20(22)25-18(16)28/h2-6,9,12-15,27H,1,7-8,21H2,(H3,22,24,25,28)
INCHIAUX=UITSIPPBJLWBMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229478
SCANS=17995
174.0392	124.29879
282.094788	110.770805
300.107819	25.540022
433.157654	436.378754
1019.245483	10.227758
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229479
PEPMASS=352.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)
INCHIAUX=RLJFXPQTJCNTCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229479
SCANS=17996
33.089134	11.0
35.136372	11.0
38.349659	11.0
39.115986	11.0
41.038807	91.0
41.403839	11.0
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50.560135	11.0
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71.025536	20.0
73.411926	11.0
75.684631	11.0
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103.961533	20.0
104.076866	11.0
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109.543312	11.0
110.591278	11.0
147.606461	11.0
153.394241	11.0
164.058136	95.0
164.158737	11.0
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176.429596	11.0
179.623245	11.0
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220.118332	1206.0
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245.942337	11.0
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333.802368	11.0
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879.29895	11.0
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1021.493042	11.0
1050.611328	20.0
1134.383057	12.0
1145.348877	11.0
1158.526123	11.0
1200.228882	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229480
PEPMASS=374.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1nc[nH]c2c1nc(N1CCCCC1)n2C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H21N5O5/c21-6-8-10(22)11(23)14(25-8)20-12-9(13(24)17-7-16-12)18-15(20)19-4-2-1-3-5-19/h7-8,10-11,14,21-23H,1-6H2,(H,16,17,24)
INCHIAUX=RLJFXPQTJCNTCL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229480
SCANS=17997
167.451126	10.367549
242.100677	4904.222656
458.355957	13.675488
731.236755	10.632451
775.251526	10.632451
918.779053	10.367549
1155.491699	10.632451
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229481
PEPMASS=342.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229481
SCANS=17998
22.241014	11.0
29.913185	11.0
30.507099	11.0
38.98251	11.0
47.68084	11.0
60.405521	11.0
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153.596619	11.0
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170.226593	11.0
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260.760254	11.0
273.64743	11.0
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343.909576	11.0
352.620392	11.0
368.774658	11.0
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440.074951	20.0
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478.382019	11.0
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520.277405	11.0
562.932007	11.0
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693.280762	21.0
714.724854	11.0
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726.580872	11.0
728.572021	11.0
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842.708984	11.0
861.469116	11.0
938.343811	11.0
1026.579346	11.0
1059.980957	11.0
1126.841797	20.0
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1134.912109	11.0
1167.588989	11.0
1220.445801	20.0
1222.531738	11.0
1293.381836	11.0
1299.670532	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229482
PEPMASS=320.244
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UV-4B [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCCCCCCCN1CC(O)C(O)C(O)C1CO
INCHI=InChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3
INCHIAUX=TYTARGBBJQKLAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229482
SCANS=17999
26.197462	110.0
29.60816	11.0
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31.493473	11.0
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69.03344	675.0
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69.078743	82.0
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124.07682	86.0
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128.069351	452.976501
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142.08345	99.0
142.089066	192.0
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184.168915	98.0
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198.186493	113.0
200.201447	404.0
201.1203	12.0
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208.172775	75.0
216.193832	324.0
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236.203125	81.0
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240.188126	21.0
240.195969	227.702438
240.201645	84.297562
242.20047	132.0
242.210251	95.0
246.210007	213.0
252.198471	93.0
254.209946	480.0
258.205688	1566.281372
259.20282	49.0
259.352051	29.0
262.609894	24.0
266.212585	205.0
266.96991	34.0
284.221558	714.083313
285.665558	52.0
292.942352	22.0
302.230042	2224.543457
303.415985	15.0
304.075684	28.0
320.241272	2754.0
321.236786	82.0
321.687317	22.0
322.527344	36.0
322.671204	45.0
563.006531	20.0
602.230347	20.0
753.626526	20.0
777.44397	34.0
909.092957	20.0
942.42804	21.0
943.532471	103.0
1040.616577	20.0
1058.914673	21.0
1105.203979	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229483
PEPMASS=410.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229483
SCANS=18000
43.018059	3209.434082
59.829243	10.69246
69.033691	5140.98291
85.029785	311.668549
96.998932	92.773804
97.028442	65937.25
97.039764	661.936157
97.112038	17.61706
97.122871	15.22818
97.313698	103.710281
97.319664	59.470219
97.471687	39.926579
97.763771	28.075399
97.769508	28.76984
98.168549	36.075401
110.035126	231.569382
111.037163	94.071442
115.038971	388.878906
127.039162	272.702362
135.03064	618.864685
139.038803	7488.882812
152.056519	2396.337158
157.050995	560.98584
1191.495361	10.69246
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229484
PEPMASS=432.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OCC1OC(n2cnc3c2[nH]c(N)nc3=O)C(OC(C)=O)C1OC(C)=O
INCHI=InChI=1S/C16H19N5O8/c1-6(22)26-4-9-11(27-7(2)23)12(28-8(3)24)15(29-9)21-5-18-10-13(21)19-16(17)20-14(10)25/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,25)
INCHIAUX=ULXDFYDZZFYGIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229484
SCANS=18001
54.574898	11.360493
97.028297	315.075653
174.038589	1289.280151
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229485
PEPMASS=438.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=GS 3857 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCOC(=O)c1ccccc1OP1(=O)COC(Cn2ccc(N)nc2=O)CO1
INCHI=InChI=1S/C19H24N3O7P/c1-2-3-10-26-18(23)15-6-4-5-7-16(15)29-30(25)13-27-14(12-28-30)11-22-9-8-17(20)21-19(22)24/h4-9,14H,2-3,10-13H2,1H3,(H2,20,21,24)
INCHIAUX=BTUDYMZUFKDIFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229485
SCANS=18002
20.405104	11.0
22.419138	11.0
23.530212	11.0
25.25194	11.0
27.054056	20.0
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214.03891	768.865234
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219.58522	11.0
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439.297729	77.0
441.56546	11.0
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484.585358	20.0
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495.600281	11.0
505.904938	11.0
534.67688	12.0
548.875427	12.0
738.594177	20.0
759.830811	20.0
794.116577	20.0
814.839478	20.0
1011.917847	20.0
1072.944946	12.0
1084.644653	20.0
1094.9729	20.0
1181.692139	20.0
1238.088989	20.0
1277.412476	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229486
PEPMASS=319.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chlorpromazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCN1c2ccccc2Sc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
INCHIAUX=ZPEIMTDSQAKGNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229486
SCANS=18003
34.813889	38.212921
42.033741	357.958649
44.051781	139.845154
46.944187	40.091713
48.467968	60.074818
56.049572	95.707649
58.051037	79.483566
58.065315	17347.431641
58.069344	32.275158
58.074638	77.462151
58.283863	11.329652
71.072617	550.680847
86.096443	7320.648438
86.107597	91.319962
151.053421	42.053551
181.9814	18.594908
205.085983	98.717194
210.038177	66.971748
211.044357	220.239365
212.023285	51.773743
214.04213	572.774597
233.006561	392.298248
239.077393	797.126343
241.063644	93.155182
245.225296	22.266973
246.013153	1203.385132
246.019241	88.852501
248.352188	22.133036
274.044678	154.716995
319.092133	47.871155
319.103271	255.053986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229487
PEPMASS=456.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumicitabine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(=O)OCC1(CCl)OC(n2ccc(N)nc2=O)C(F)C1OC(=O)C(C)C
INCHI=InChI=1S/C18H25ClFN3O6/c1-9(2)15(24)27-8-18(7-19)13(28-16(25)10(3)4)12(20)14(29-18)23-6-5-11(21)22-17(23)26/h5-6,9-10,12-14H,7-8H2,1-4H3,(H2,21,22,26)
INCHIAUX=MJVKYGMNSQJLIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229487
SCANS=18004
43.054752	29.685724
71.04792	39.840961
81.030945	18.418684
112.049675	33.259396
121.09819	25.749706
134.03241	259.177856
210.073807	12.742861
240.073746	17.639683
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436.125519	440.959656
437.122284	21.16794
438.124146	125.520592
456.12851	180.669159
457.118286	31.5182
458.127045	77.045807
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229488
PEPMASS=297.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=EXEMESTANE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
INCHI=InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3
INCHIAUX=BFYIZQONLCFLEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229488
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229488
SCANS=18005
39.022072	38.658501
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152.06163	62.304356
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157.06517	35.172985
157.100876	76.782982
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159.117584	45.973412
161.095825	215.016388
163.110916	91.690559
169.064362	56.384415
171.080048	91.166252
173.095123	132.741211
185.096466	277.654938
187.111694	15.326132
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195.08075	19.321348
197.092957	71.237877
199.111801	41.67691
209.093292	35.203159
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214.130447	36.176273
219.117661	40.336327
222.102158	27.014721
223.113342	94.703896
227.140991	11.144067
237.126709	215.980011
249.128342	41.516247
251.142639	125.51162
253.165527	58.634789
264.151367	37.564816
279.174133	113.477791
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229489
PEPMASS=472.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dabigatran [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1c(CNc2ccc(C(=N)N)cc2)nc2c1ccc(C(=O)N(CCC(=O)O)c1ccccn1)c2
INCHI=InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
INCHIAUX=YBSJFWOBGCMAKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229489
SCANS=18006
32.615456	11.0
101.613968	11.0
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131.057739	89.0
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1107.884521	11.0
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1259.897339	11.0
1296.823975	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229490
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maribavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)
INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229490
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229490
SCANS=18007
39.023499	215.258972
41.038246	525.46936
43.018066	1460.062012
43.054573	108.387589
45.034073	1519.747192
55.018055	4121.568848
57.033485	6039.898926
57.038822	112.779678
59.049503	1258.092529
61.028347	1309.230103
69.033478	3843.607666
71.012817	3515.248047
73.028603	2406.693848
75.043427	197.061142
85.028366	3692.298096
87.043449	682.874023
97.028244	1301.985718
103.039162	429.915436
115.04023	430.681213
133.049637	660.258057
139.006454	298.563843
167.024384	6123.535156
167.040161	26.299458
169.020065	587.695862
201.993576	17354.664062
203.989868	3706.828369
204.007721	123.194252
244.040771	58996.082031
244.059128	843.641907
244.203674	23.691545
244.398453	62.506287
245.191208	23.832737
246.037155	12509.248047
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229491
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3689215 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229491
SCANS=18008
20.105291	83.0
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146.054764	70.0
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146.314911	14.0
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147.304474	16.0
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148.06604	88.0
148.569092	60.0
150.377899	11.0
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172.058685	130.0
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186.217896	101.0
188.738266	42.0
188.818115	80.0
188.96489	44.0
189.066086	28315.0
189.090134	79.0
189.249985	12.0
189.306168	37.0
189.457458	11.0
189.957169	24.0
190.082748	94.0
190.206192	11.0
190.223526	29.0
190.305847	11.0
190.354095	91.0
190.422867	28.0
190.433701	47.0
190.600616	47.0
190.789307	23.0
190.852234	43.0
190.878265	15.0
190.973755	32.0
191.768967	62.0
192.117615	847.129761
192.125824	27.0
218.136322	375.0
219.128296	134.0
220.098862	72.0
220.968842	11.0
236.404785	11.0
258.125427	116.0
275.420807	11.0
328.809418	11.0
331.90387	11.0
349.258728	11.0
376.46756	11.0
380.178497	1468.768555
380.283356	57.0
443.115997	11.0
655.119019	11.0
687.624084	11.0
945.637695	11.0
957.78949	11.0
993.640747	11.0
1246.309326	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229492
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229492
SCANS=18009
44.049271	498.189362
44.053082	55.708042
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85.089622	55.983368
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91.053818	87.233131
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105.06926	111.412766
106.064125	73.250793
107.049057	508.878937
110.035263	81.791595
111.091614	1814.060669
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120.081367	965.808228
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144.081223	509.403595
145.092117	68.361519
146.060455	61.522083
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147.070633	75.249222
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178.087708	73.168945
186.092514	58.15321
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200.1073	55.735291
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217.130096	214.04538
219.121323	73.009987
219.148956	7381.48291
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220.145462	66.135696
221.167099	69.581261
232.153732	67.59864
234.135422	1351.504028
234.153809	59.98175
235.144623	2490.485352
235.16098	36.600239
246.173141	226.212357
247.180695	440.483673
247.205414	46.796265
249.193207	51.513451
256.005341	1095.550537
257.999573	509.096954
259.181213	278.800232
275.178436	37.422169
277.191772	3999.845703
277.212738	155.216873
278.190033	120.255386
312.027435	161.519379
314.029297	65.53054
433.085175	62.598438
446.087799	198.26384
447.099335	210.865707
459.098938	109.417664
460.105072	335.168213
462.102509	148.328568
475.132416	86.633148
487.11673	111.62178
490.138153	700.409546
530.170776	105.987038
532.187988	12761.592773
532.215637	183.35997
532.484131	25.344551
535.168091	65.448257
535.89502	41.771141
536.5047	25.089806
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229493
PEPMASS=528.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumefantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1
INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229493
SCANS=18010
35.998848	156.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229494
PEPMASS=368.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IKZACQMAVUIGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229494
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368.160583	11400.987305
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370.065796	21.204599
370.163879	61.980183
370.181763	22.082758
370.713074	12.864323
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229495
PEPMASS=436.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Exatecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N
INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3
INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229495
SCANS=18012
123.080818	58.811756
290.121704	24.440788
318.1091	37.065647
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344.097321	214.32933
360.120209	79.693771
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419.219788	23.451698
421.140411	67.893242
436.165344	420.151581
628.889587	17.344084
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229496
PEPMASS=429.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=irbesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229496
SCANS=18013
41.041737	11.252022
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192.090851	49.004848
195.149338	7396.37207
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195.166428	39.826317
196.068771	25.377584
196.076706	57.701431
196.146454	41.259708
205.075729	1184.465454
206.072372	60.270016
206.08403	3165.488037
206.100021	24.386747
207.048004	22.090998
207.066406	56.624428
207.075623	47.873508
207.092163	48051.058594
207.109177	410.037598
207.508301	20.904339
207.517563	38.808735
207.761383	25.056234
208.023087	28.337873
208.07933	23.299488
208.132675	35.187332
208.206909	22.783241
208.23645	18.068691
208.374771	26.105005
208.565643	30.386467
208.924896	10.899408
209.094635	110.834801
209.86116	11.497104
235.097916	475.010498
250.098663	38.346451
261.139496	29.167841
386.223206	2204.460449
400.22052	156.562927
400.225464	41.001198
401.232452	133.003967
429.23349	26.47942
429.242157	373.70578
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229497
PEPMASS=359.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5701-82-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229497
SCANS=18014
79.054741	349.856232
90.046097	170.773895
91.054337	2318.395508
94.040833	172.060577
105.033859	326.233765
105.070129	466.935455
107.049232	3436.855957
107.060677	46.909142
117.070961	116.643341
118.041428	401.689819
119.060806	203.025589
121.065483	1214.763794
124.052826	625.56781
132.054184	147.147598
133.065491	269.551453
135.044922	958.650757
135.079346	113.460747
136.052078	5024.212402
150.067062	183.273453
151.075592	24874.119141
151.084717	193.199646
165.091415	547.023926
179.107178	266.255524
190.136871	84.790947
222.157837	222.881805
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229498
PEPMASS=368.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fradafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1
INCHI=InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)
INCHIAUX=IKZACQMAVUIGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229498
SCANS=18015
46.206554	11.0
67.054741	249.0
77.723099	11.0
82.066238	148.0
86.51284	12.0
94.810577	11.0
96.044121	92.0
100.040627	115.0
100.717262	11.0
110.061806	125.0
110.409752	11.0
111.375633	11.0
114.91729	11.0
132.090683	55.0
142.074158	72.0
150.748642	11.0
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152.807404	11.0
153.067673	136.0
166.065918	85.0
168.07843	302.0
183.079254	72.0
184.09758	394.0
192.080902	54.0
194.063065	256.797302
194.071213	48.0
196.075638	762.409973
197.239105	25.0
201.044601	98.0
208.075378	68.0
212.093567	551.0
213.089447	142.0
213.518402	41.0
225.107498	65.0
237.099594	98.0
239.10141	76.0
247.111343	136.0
254.13031	78.0
254.177887	84.0
259.526733	20.0
280.56543	11.0
292.743683	11.0
293.518127	130.0
305.12854	352.0
306.807098	42.0
315.124115	85.0
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333.085663	100.0
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333.127808	484.0
335.365509	30.0
349.01413	11.0
350.151306	1842.0
367.142059	13.0
367.891785	41.0
368.143311	180.0
368.160828	4745.662598
368.545776	106.0
368.796082	42.0
369.650146	32.0
370.145538	89.0
382.122162	12.0
393.279663	11.0
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424.615906	11.0
442.272247	20.0
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598.513184	11.0
717.599976	11.0
754.394104	11.0
793.43512	11.0
842.389832	11.0
853.163818	11.0
875.474731	11.0
948.522461	11.0
1055.289429	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229499
PEPMASS=436.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Exatecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N
INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3
INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229499
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229499
SCANS=18016
318.11615	45.513531
375.149536	180.334518
390.101685	168.952179
419.142792	1462.213867
436.16568	54.68264
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229500
PEPMASS=376.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maribavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)
INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229500
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229500
SCANS=18017
39.024204	133.266479
41.039375	245.462128
43.018013	878.568909
43.054596	164.213654
45.033993	740.582214
55.018162	2213.001221
55.024799	96.785599
57.033863	3281.33252
59.048962	374.727783
61.028561	903.834412
69.033432	1581.661133
71.013016	1964.739624
71.019493	82.017853
73.028175	1277.327759
85.028389	1627.433838
87.043465	303.076324
87.049797	59.627789
97.028595	910.797363
103.038902	144.592667
115.039055	539.58429
133.04924	593.455627
139.00354	205.982193
167.024597	4156.848145
201.993179	9373.900391
202.005127	222.129562
203.990341	2125.804688
244.004044	80.251038
244.040375	26150.076172
244.058502	59.827286
245.029678	117.711838
245.292618	24.216377
245.874863	12.442875
246.037552	5594.099609
246.051712	46.415089
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229501
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3689215 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229501
SCANS=18018
74.000443	53.753468
77.036987	17.918779
79.0541	46.141769
90.033844	2419.524414
109.045013	1016.300964
115.054398	123.860283
117.044312	203.355637
118.029228	455.048798
120.045532	115.433693
133.044083	170.557938
134.055145	49.009975
135.05928	713.33374
142.833359	38.633209
144.045761	53.516338
145.039368	1723.967407
145.05162	43.297241
145.999832	53.291706
146.023392	32412.849609
146.060486	15.740116
146.656937	16.586691
146.751343	22.044571
146.766647	11.793538
146.831909	15.216557
146.894272	10.388033
147.060699	53.961151
147.133026	10.168677
147.288361	17.104082
149.070755	101.277855
149.076721	47.849014
171.054321	285.985199
175.093079	57.414131
189.065704	35209.152344
189.083725	251.341949
189.318344	32.919369
189.969742	39.082035
190.059692	38.01067
190.149887	27.22261
190.240097	15.087486
190.286743	14.071392
190.317459	13.710181
190.347412	29.52593
190.411453	15.928744
190.468918	11.930198
192.118713	650.870422
218.133331	223.081848
258.125824	147.18248
380.1763	2057.589844
381.197327	46.559574
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229502
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229502
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229502
SCANS=18019
56.050056	176.130707
58.064564	86.163528
71.071159	121.225166
72.081558	62.469372
79.053444	59.655949
82.039566	297.466736
83.060318	147.581284
84.080467	166.322617
86.096573	668.423218
98.09816	185.162796
100.112907	69.672241
105.067413	50.673191
106.065903	89.958923
111.091736	216.671112
119.049805	59.171429
120.08107	354.135223
125.106277	168.432114
126.114685	272.002991
134.066208	27.052292
144.0802	193.78009
146.061172	29.730932
148.075119	248.133301
158.974625	175.822632
164.071091	94.57386
174.090012	130.617905
177.103195	300.811646
178.085114	79.60994
189.137405	24.576077
192.104324	367.721222
200.106628	71.199615
204.15947	30.261059
205.133148	147.880768
217.135406	152.339462
218.116364	49.091602
219.149796	1814.773438
220.147064	57.206997
231.186081	31.921373
233.165314	127.695267
234.136307	389.595398
235.144135	667.670959
246.170471	55.058613
247.180725	168.655975
256.003784	592.430603
277.191925	1091.681152
447.100494	35.26413
460.106689	35.657032
488.122009	71.246445
490.143097	255.750107
492.148529	70.848938
532.187439	2865.219971
534.183777	874.259338
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229503
PEPMASS=528.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumefantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1
INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229503
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229503
SCANS=18020
41.038731	107.150681
57.070545	389.904053
74.0961	186.22937
83.085274	88.571915
346.029205	589.825378
348.045593	223.212265
383.017059	158.129852
385.013611	60.267143
454.090424	833.96759
456.087982	310.994965
510.153076	2331.881348
512.149841	1273.634033
528.165161	75.32872
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229505
PEPMASS=429.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=irbesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229505
SCANS=18022
67.053116	158.226151
77.038368	557.287598
79.054535	406.067017
80.049171	598.818298
84.080437	3066.310547
84.85585	12.35169
95.050552	76.018471
112.076096	53.324684
112.085144	21.808834
129.045212	46.64732
140.04924	131.47319
151.052582	132.766403
153.069626	169.436218
165.070435	284.702759
166.063965	65.248398
167.152924	222.367737
178.065567	309.119202
180.080948	1822.878784
180.098099	32.34811
190.065613	332.302368
191.076355	28.082499
192.068893	412.35675
192.080719	1052.358521
195.149261	2688.677002
196.145477	30.732922
198.866608	28.280241
205.075714	573.460327
206.083939	1217.809204
207.06279	17.20693
207.091476	16306.291016
207.103531	94.63353
207.297256	34.96434
208.045563	22.962683
208.110489	80.927353
208.824646	16.576408
235.098892	169.905518
386.221924	873.536377
402.237213	17.852144
429.236877	84.388885
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229506
PEPMASS=381.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5701-82-6 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229506
SCANS=18023
88.638138	11.0
123.120056	111.0
223.097244	88.0
277.182007	99.0
366.179688	108.0
381.201599	486.270721
382.186646	74.0
382.800995	22.0
384.751678	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229507
PEPMASS=359.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5701-82-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CC(C)C(C)Cc2cc(OC)c(OC)cc2)cc1
INCHI=InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3
INCHIAUX=ORQFDHFZSMXRLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229507
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229507
SCANS=18024
39.008911	133.0
77.039627	308.0
79.010574	17.0
79.05526	107.0
80.062401	320.0
85.738869	55.0
90.046608	133.0
90.390144	119.0
91.054329	1427.0
91.472969	36.0
93.070648	102.0
94.040649	190.0
103.053619	204.0
107.049522	1559.240601
107.057404	140.0
111.963173	43.0
118.04155	332.0
121.063782	484.0
123.043388	102.0
123.076492	76.0
124.052902	457.0
129.302261	11.0
133.063614	205.0
134.07283	65.0
135.043045	352.0
136.05159	1431.484741
138.158951	28.0
149.069885	100.0
150.062927	11.0
151.075775	6511.561523
152.064728	74.0
152.710342	21.0
154.161667	11.0
165.083725	82.0
165.091797	299.0
180.107742	97.0
191.106964	80.0
197.093567	67.0
221.154388	104.0
267.534943	11.0
358.178253	88.0
369.468994	11.0
757.019226	11.0
770.073608	11.0
922.69635	11.0
925.312622	11.0
987.17981	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229508
PEPMASS=368.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fradafiban [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N=C(N)c1ccc(-c2ccc(OCC3CC(CC(=O)O)C(=O)N3)cc2)cc1
INCHI=InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)
INCHIAUX=IKZACQMAVUIGPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229508
SCANS=18025
42.124577	46.739819
67.055115	175.616791
96.046379	132.868668
110.059853	235.419785
167.07103	159.731812
184.099396	456.623962
195.069183	116.274315
196.077377	297.245789
208.077881	281.88031
212.095062	297.918884
262.120697	78.231094
285.347168	10.47714
333.121704	205.670837
350.149078	889.69342
368.161041	3451.017578
743.39978	10.47714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229509
PEPMASS=436.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Exatecan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC1(O)C(=O)OCc2c1cc1-c3c(Cn1c2=O)c1c2c(c(C)c(F)cc2n3)CCC1N
INCHI=InChI=1S/C24H22FN3O4/c1-3-24(31)14-6-18-21-12(8-28(18)22(29)13(14)9-32-23(24)30)19-16(26)5-4-11-10(2)15(25)7-17(27-21)20(11)19/h6-7,16,31H,3-5,8-9,26H2,1-2H3
INCHIAUX=ZVYVPGLRVWUPMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229509
SCANS=18026
25.403696	11.0
30.313086	11.0
30.586956	11.0
38.810108	11.0
40.843845	11.0
49.630817	11.0
52.581215	11.0
54.132256	11.0
61.061588	11.0
62.275215	11.0
78.837601	11.0
90.855133	20.0
93.102463	11.0
94.917648	12.0
103.577591	11.0
111.332504	11.0
119.917084	11.0
124.75309	11.0
140.169189	11.0
154.329422	20.0
162.857391	11.0
165.190704	11.0
170.612106	11.0
220.899857	11.0
229.202606	11.0
257.131042	11.0
270.27002	11.0
277.506195	11.0
284.541199	11.0
288.71051	11.0
291.642792	11.0
308.9841	11.0
332.231812	11.0
340.921967	11.0
343.082947	11.0
360.124634	86.0
368.280243	11.0
375.153961	78.0
376.658264	11.0
384.403412	11.0
390.155426	82.0
392.183014	105.568962
396.156433	11.0
396.556671	11.0
407.439453	11.0
409.99234	11.0
419.12619	148.0
419.144531	110.0
419.897308	11.0
436.165161	252.0
447.393311	11.0
448.64328	11.0
505.636597	11.0
509.670715	11.0
533.254272	11.0
544.512817	11.0
558.899902	11.0
583.659424	11.0
623.411621	11.0
625.609619	11.0
658.237	12.0
659.285095	11.0
704.975037	11.0
720.708191	11.0
776.126404	11.0
786.680786	11.0
857.895569	20.0
865.253296	21.0
877.102112	11.0
892.575317	11.0
914.67041	11.0
963.801208	20.0
998.810608	11.0
1103.137085	11.0
1109.175537	11.0
1178.842896	11.0
1199.031982	11.0
1225.388794	12.0
1254.055786	11.0
1291.032837	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229510
PEPMASS=376.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Maribavir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O
INCHI=InChI=1S/C15H19Cl2N3O4/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(23)12(22)11(5-21)24-14/h3-4,6,11-14,21-23H,5H2,1-2H3,(H,18,19)
INCHIAUX=KJFBVJALEQWJBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229510
SCANS=18027
39.024136	212.079971
41.038967	356.866058
43.01828	1380.775146
43.054668	94.525536
45.033585	1099.406616
55.018112	1866.741211
57.033741	3652.772461
59.050018	405.012848
61.028465	1330.34314
69.033592	1580.053955
71.012627	2522.939697
71.018044	117.792526
73.028671	1149.505493
73.038391	67.619461
75.043816	69.594421
77.023064	51.834812
77.044029	56.829758
85.028061	2471.844727
86.979851	58.204884
87.043304	122.86969
97.028351	331.843536
103.039131	117.773941
115.039436	417.104736
133.048706	415.068604
166.016266	59.957714
167.024261	4555.117676
167.043045	100.33963
169.021408	297.901672
201.993011	11265.768555
202.010132	56.872643
202.98822	36.133751
203.493958	20.881128
203.989624	2848.066162
244.039871	28374.462891
244.054993	60.944962
245.376205	10.458642
246.037155	8162.815918
246.052261	92.795448
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229511
PEPMASS=380.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL3689215 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=c1[nH]c2ccccc2c(=O)n1CCN1CC2CC(c3ccc(F)cc3)C2C1
INCHI=InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)
INCHIAUX=XLJWJFKYRFPJSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229511
SCANS=18028
21.747587	21.297701
42.033558	27.320625
45.033566	34.300453
49.570625	11.162134
58.21706	25.924166
63.022995	70.176796
69.069618	63.880196
73.405548	24.345858
76.028641	36.499657
79.053909	93.414177
79.316078	36.001617
90.033821	2376.362793
90.040184	58.730202
96.081863	170.610306
109.031982	11.410196
109.044968	926.797241
115.054062	230.033051
117.043999	114.268776
118.029449	239.580597
120.043472	91.187157
126.825905	17.755861
133.0457	220.947449
135.059998	528.799805
135.066711	87.231384
144.044189	76.181328
145.039673	1307.513794
145.8936	31.09758
145.946793	30.404503
145.994537	47.680042
146.005249	27.248116
146.013123	19.722876
146.023422	38736.410156
146.032043	41.897396
146.100128	11.302929
146.249023	15.521278
146.287399	13.846519
146.373764	13.549858
146.381104	13.549858
146.605423	15.845224
146.660675	22.259493
146.67366	13.493102
146.804825	10.072447
146.872665	12.858706
146.878677	12.482628
146.917465	20.437035
147.06012	117.093071
147.124847	14.682471
147.345245	14.564401
147.733521	21.443773
147.783463	10.504494
148.092606	14.620495
149.075165	103.020271
163.049057	47.863182
171.055405	328.322174
171.064819	58.020775
175.091568	117.507401
188.915039	31.21916
188.958572	16.011444
189.041977	26.422607
189.053726	109.003426
189.065948	38769.960938
189.08287	296.503296
189.417725	19.169374
189.467361	29.807837
189.755096	20.967777
189.900543	23.490068
189.960114	15.60575
189.983948	10.780135
190.022003	19.327023
190.061203	39.749638
190.308624	26.901428
190.356445	23.748377
190.57872	14.302902
190.945663	14.325239
191.340469	17.262249
191.355835	14.721489
192.11792	929.146912
218.133804	172.293304
219.136307	85.582275
256.105835	45.08828
258.126068	121.570869
259.125214	13.35888
379.051819	23.237177
380.178131	2178.255615
380.434387	11.287683
381.204498	21.686455
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229512
PEPMASS=532.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4c(Cl)cc(Cl)cc4)O3)cc2)CC1
INCHI=InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3
INCHIAUX=BLSQLHNBWJLIBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229512
SCANS=18029
44.049911	269.759033
55.031712	19.798685
58.065292	219.131805
71.060875	102.526489
73.028595	51.84169
82.040039	268.417816
83.060379	117.35006
84.080643	116.601807
86.09668	368.100159
98.096031	98.119209
107.048218	112.264267
111.091255	183.52327
113.108894	87.052864
117.056717	36.069
118.06678	70.799545
120.081139	399.139709
122.061211	80.599915
125.107361	210.058762
131.073853	49.385025
132.082336	125.485268
135.069412	46.601494
136.077042	71.72213
144.078827	139.051773
148.076859	155.397842
158.977264	349.074371
164.068878	114.365265
172.073029	113.560715
174.093369	115.801109
177.102768	611.284912
191.097778	53.864059
191.121338	23.761551
192.101807	389.778595
202.994293	38.49403
205.131546	83.657097
205.168259	75.123672
219.150528	1350.764404
220.156723	60.834351
233.126831	68.697884
233.163605	68.942986
234.138931	247.133148
235.143265	637.383972
247.178818	146.757263
256.003693	492.308594
257.663513	19.696539
258.001923	74.897217
277.180847	39.308231
277.190918	906.766052
314.029144	55.191177
446.088654	41.780201
448.104492	39.490295
460.101898	94.904015
490.128265	58.055943
490.142914	152.389664
532.186707	2698.957764
532.22229	15.651793
532.274109	21.265753
534.189087	147.613739
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229513
PEPMASS=528.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lumefantrine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1c(cc(Cl)cc1)C2=Cc1ccc(Cl)cc1
INCHI=InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3
INCHIAUX=DYLGFOYVTXJFJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229513
SCANS=18030
99.047829	58.491402
130.160019	127.82592
348.033997	148.364471
383.015198	374.471741
412.022125	64.801453
454.087311	459.243073
510.151306	1665.218018
661.383789	10.515866
782.43988	10.515866
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229514
PEPMASS=305.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=0 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNc1nc(=O)n(C2(C#N)OC(CO)C(O)C2O)cc1
INCHI=InChI=1S/C11H14N4O5/c1-13-7-2-3-15(10(19)14-7)11(5-12)9(18)8(17)6(4-16)20-11/h2-3,6,8-9,16-18H,4H2,1H3,(H,13,14,19)
INCHIAUX=VHFGGHDABAZQFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229514
SCANS=18031
30.836601	10.295152
83.059807	332.770905
109.039276	161.123657
126.065514	268.181244
187.006088	11.409698
213.0914	116.479988
585.999146	10.295152
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229515
PEPMASS=429.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=irbesartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2n[nH]nn2)cc1
INCHI=InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
INCHIAUX=YOSHYTLCDANDAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229515
SCANS=18032
50.37392	25.172272
67.053452	101.055931
77.038437	541.995117
79.054214	177.944717
80.04985	648.10791
84.080849	3024.60498
92.879555	18.11661
94.066605	40.303062
95.048248	63.769745
100.564171	49.265194
105.045319	50.433014
112.076019	92.653061
114.033348	20.953285
117.059555	11.664355
127.052872	45.976326
129.043671	135.745087
140.047989	197.055496
151.054352	186.739792
153.070114	346.036743
163.053497	90.122543
165.055161	38.562195
165.069214	386.482849
166.064789	77.4282
166.968887	15.159713
167.15419	384.945953
178.065109	397.544189
179.850708	13.440839
180.081238	2450.846436
180.096237	69.398392
190.044556	11.454264
190.066055	482.479279
192.069183	625.924988
192.081421	812.786194
195.149521	3008.208496
195.175476	35.662231
196.075607	29.645123
205.075562	671.027588
206.0923	71.602486
207.032806	34.930374
207.091614	18108.884766
207.105194	38.638016
207.112076	62.255287
207.229706	17.028206
207.327225	16.013248
208.022934	21.667648
208.084518	56.400223
208.465973	17.099188
208.855469	22.541187
235.092117	45.647907
235.099808	22.242641
386.224457	777.152893
400.22644	126.483284
429.243378	81.57019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229516
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL398905 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C1CCN(Cc2cc(NC(=O)Nc3cnc(C)cc3)cc(F)c2)CC1
INCHI=InChI=1S/C21H26FN5O2/c1-14-3-4-18(12-24-14)25-21(29)26-19-10-15(9-17(22)11-19)13-27-7-5-16(6-8-27)20(28)23-2/h3-4,9-12,16H,5-8,13H2,1-2H3,(H,23,28)(H2,25,26,29)
INCHIAUX=HSKFVYXISFLOFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229516
SCANS=18033
53.039486	210.0
77.038445	119.0
80.050003	351.0
82.065407	422.0
84.080925	89.0
85.928612	94.0
95.029869	108.0
107.060181	1378.686768
108.45665	11.0
109.075592	466.0
109.192299	26.0
123.038513	78.0
124.056084	981.782959
124.100014	94.0
125.064178	99.0
132.944397	92.0
135.056549	945.040161
142.10257	28.0
142.464142	11.0
144.541245	11.0
150.033051	284.0
150.043991	22.0
174.070038	85.0
215.093506	98.0
235.124329	443.0
258.106628	190.0
259.089111	60.0
261.105011	264.0
261.125641	59.0
263.109009	68.0
272.528778	11.0
312.150299	80.0
341.178925	464.033569
351.155823	78.0
351.164642	127.0
369.172546	1459.832397
372.344849	24.0
400.217041	232.337845
403.927399	29.0
680.014954	11.0
898.028992	11.0
1228.009644	11.0
1267.129272	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229517
PEPMASS=356.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glaucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CC1c3c(cc(OC)c(OC)c-23)CCN1C
INCHI=InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3
INCHIAUX=RUZIUYOSRDWYQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229517
SCANS=18034
44.049572	830.851807
55.018604	128.922394
58.065048	45.203815
165.067154	151.459747
178.077194	336.312439
181.064453	176.958786
181.102142	47.586777
191.084869	537.930481
195.076431	76.002251
196.089584	47.630306
202.073425	43.909508
203.087082	166.583923
206.071564	224.744904
207.079926	604.530518
218.074127	122.538277
219.080826	623.092957
223.113953	332.843781
224.08284	229.256134
234.065872	133.02005
235.075378	407.29306
236.083328	502.575195
239.107269	197.529892
247.075119	155.717621
248.086472	167.397659
248.123703	50.842678
249.090179	234.547043
251.106842	2247.379639
252.080917	160.476562
255.105148	73.245361
261.089172	84.472366
262.099579	400.935364
263.10733	842.954834
264.121399	26.658682
267.101532	875.741028
277.084015	449.494843
279.101257	10481.234375
280.069641	116.959801
280.142639	25.139351
280.875183	18.21055
281.079865	91.56662
281.11496	278.882111
282.123718	900.830017
283.093781	154.670502
292.108582	45.125053
293.117371	556.904175
294.125458	31363.361328
294.149017	225.332474
295.00354	93.407333
295.051453	28.608299
295.09668	10271.624023
295.165924	25.738819
295.945099	20.264702
296.140381	82.759575
297.11618	14.435255
298.11673	280.213165
309.109894	78.73716
310.090088	48.982113
310.119781	13314.118164
310.140015	75.235306
311.14035	45.548523
313.15387	25.589252
325.142761	5508.375488
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229518
PEPMASS=332.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Genaconazole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C(O)(Cn1cncn1)c1c(F)cc(F)cc1)S(C)(=O)=O
INCHI=InChI=1S/C13H15F2N3O3S/c1-9(22(2,20)21)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3
INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229518
SCANS=18035
43.018055	267.401703
43.030506	198.716522
55.029121	31.249809
56.036316	117.315903
62.990166	202.121384
65.006615	76.199745
69.03347	26.709631
70.040062	8892.658203
70.051498	62.543182
81.001167	164.224899
82.039932	1022.243835
82.04834	74.95726
83.052933	70.426201
101.94957	251.32103
109.04464	94.02272
115.053841	387.424988
121.044327	229.033447
123.060669	80.702293
127.035324	3282.267334
127.052361	55.068634
128.041702	74.937515
133.044937	175.113449
135.059906	173.236954
139.034668	155.693985
141.013702	294.966461
141.051285	898.437622
143.032715	50.333084
145.044418	1284.894409
146.051605	170.683731
151.056396	56.716515
153.04689	84.293709
153.051102	314.045502
155.030167	172.89357
155.065689	303.766937
160.055511	49.155643
163.036789	67.532677
163.050888	69.64016
163.056198	121.526924
164.044037	800.651062
165.050812	6440.331543
165.061539	74.223106
168.036133	52.956951
173.050766	376.502686
179.962585	33.647503
180.061218	141.479279
183.061508	5321.838867
183.076614	43.385273
207.074097	40.088394
224.061935	72.613655
234.083893	891.763733
235.082138	50.734371
236.101868	47.307182
245.048111	76.229614
263.056488	78.663834
332.086884	292.855713
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229519
PEPMASS=388.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Tegoprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc2c(cc(C(=O)N(C)C)cc2OC2CCOc3c2c(F)cc(F)c3)[nH]1
INCHI=InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)
INCHIAUX=CLIQCDHNPDMGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229519
SCANS=18036
44.050629	92.750153
56.013119	241.065155
58.065071	82.545311
72.044731	15389.628906
72.052162	47.846745
73.009346	39.316658
73.042458	47.41851
78.033554	249.989487
80.049629	184.85968
91.054428	160.484955
92.04879	72.320229
96.044945	108.827873
101.038986	130.096558
106.028786	189.383835
109.039368	108.489525
119.06076	642.006897
121.044838	766.871521
121.075699	143.798615
129.044403	471.87088
131.06076	137.509033
132.066238	117.275749
133.076141	51.528896
134.059357	77.270348
138.102661	58.385612
141.050613	1399.382446
141.070602	33.220993
145.075165	103.192238
146.08429	73.793579
147.055359	3214.471436
148.050659	63.358311
148.073318	78.097733
149.039108	31.501764
157.039719	756.588928
157.051743	49.385201
158.050018	71.267616
159.053482	75.812149
161.072083	48.746071
163.087845	115.993332
165.065201	168.457932
169.046524	1519.496094
174.101059	81.211693
175.050064	2058.67041
175.062515	58.989723
176.080566	108.482338
177.066986	441.783966
219.902451	38.413601
219.981995	13.116017
220.076141	37.466366
220.108231	44595.957031
220.126312	377.780457
220.5383	29.976646
220.547623	30.327831
220.557907	13.295085
221.100708	183.865097
221.143982	25.180799
221.202591	25.076702
221.274597	18.133307
221.528351	17.845884
222.11618	46.541248
223.447495	11.250845
241.100677	22.232994
295.089417	169.65596
297.068695	51.365566
323.083466	1011.358459
368.141052	1439.48291
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229520
PEPMASS=504.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1cc(CCC2(C3CCCC3)CC(O)=C(Cc3nn4c(C)cc(C)nc4n3)C(=O)O2)cc(CC)n1
INCHI=InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3
INCHIAUX=SLVAPEZTBDBAPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229520
SCANS=18037
67.031273	21.19894
79.055458	91.538086
81.069908	230.035309
107.05925	168.235214
119.0728	37.689625
134.094482	75.966301
136.110962	146.151276
147.105362	109.549988
149.081696	44.593609
149.108536	42.768143
149.120117	1559.191528
151.11116	38.3759
162.090393	114.604042
162.12175	83.608994
162.127518	3007.455078
162.133453	10.333056
175.097656	664.950378
175.10379	122.731293
188.141754	136.976822
203.086197	12.990333
203.094025	1027.603638
205.107376	54.076317
212.142151	185.745483
213.159027	24.795025
219.126175	183.301422
229.071014	376.554871
242.193298	75.028511
247.08461	103.902977
256.207581	39.436066
258.223022	214.654755
268.20636	74.011711
280.206573	192.263611
281.217468	105.55661
284.202637	114.617371
293.178162	91.198227
306.184357	50.479507
311.187286	104.160149
325.164429	293.040771
374.234711	199.239105
376.242798	51.436737
417.221222	34.52034
427.210663	73.621674
442.296844	4047.282227
443.322144	16.08902
443.854706	14.467083
458.294525	138.751572
460.307648	4610.351074
460.332336	103.28656
468.275208	400.834564
486.256012	87.294044
486.286987	1863.522827
486.31662	62.844269
487.645355	26.178009
504.296173	985.063599
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229521
PEPMASS=520.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O
INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)
INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229521
SCANS=18038
43.017818	100.997009
57.070034	57.774574
67.054405	632.298401
69.044258	112.617882
71.049149	168.096817
77.037064	53.16
81.044617	131.011383
85.064041	60.226547
95.048897	685.982727
108.05616	232.737732
209.085632	49.716377
241.05452	48.01656
242.063965	352.586792
291.049286	70.055656
311.057251	3463.510986
312.055542	332.515625
336.075775	38.276894
353.065582	18.920786
360.079498	44.302052
363.092682	135.88826
387.088928	271.766479
405.098114	379.198456
423.109406	1510.884399
423.128601	41.244083
441.121155	254.780914
502.082947	76.541916
520.093079	4929.022949
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229522
PEPMASS=338.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazolicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN=C1CN1CCCCSc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H24ClN3S/c1-13(2)21-9-7-19-17(21)12-20-8-3-4-10-22-16-6-5-14(18)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3
INCHIAUX=RZAGBWYFAWQKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229522
SCANS=18039
55.05405	115.601707
71.060181	244.452896
88.681084	27.228216
108.003746	55.048729
113.108452	237.683792
128.027802	71.485954
142.971466	155.022324
148.02478	84.064819
154.040833	73.991997
156.990112	58.54921
164.02449	125.252747
168.974014	74.630203
168.987778	30.538628
169.982544	227.481461
170.992096	32.237392
171.980576	74.821327
171.999496	21.343245
181.983597	43.166317
182.990234	1205.767456
184.989685	52.99073
191.074615	15.725767
197.005814	359.218353
199.003052	53.77956
210.013351	558.998779
211.015686	42.018116
211.022034	1056.391846
212.010498	141.199249
226.045364	12206.55957
226.06131	59.068424
226.067688	21.503214
227.074387	18.807106
227.364685	12.43268
338.146515	1484.127441
338.186707	36.211582
339.148438	57.442772
340.142151	229.542801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229524
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=89592-45-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C
INCHI=InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
INCHIAUX=VMDUABMKBUKKPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229524
SCANS=18041
41.038601	71.9823
43.055092	174.632401
115.051559	34.145512
115.05497	140.56575
117.054672	30.265303
141.057343	30.887163
142.064423	466.700134
143.048203	65.991386
143.061615	107.305542
144.043045	78.06739
146.057495	77.569229
152.048401	88.184464
154.065964	24.343422
155.0569	39.354
155.06813	32.127598
157.053452	242.237442
162.054657	33.948875
167.058777	22.374552
168.066452	39.408165
169.050232	51.478558
169.075958	777.007263
169.087799	15.411841
170.059387	904.658325
179.060486	29.734711
180.063736	36.764324
181.075653	101.256279
182.047958	61.449799
183.068512	31.279381
184.073471	56.338581
184.109497	39.241528
186.091095	25.352547
194.094742	30.798922
195.055466	59.12426
196.063232	151.099747
197.071213	3122.635254
197.082367	24.592211
197.088089	46.444519
198.079636	53.453335
199.095261	14.325415
199.102661	18.801022
211.125153	76.912331
212.105881	139.145889
215.080612	87.033783
221.107178	48.248749
222.090622	25.697672
224.093567	152.547272
224.100739	40.173569
239.117569	4858.524414
239.125626	79.997238
239.141129	41.979443
239.149994	13.77376
257.128967	1145.862305
267.112335	309.480804
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229525
PEPMASS=451.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibrolipim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC
INCHI=InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)
INCHIAUX=KPRTURMJVWXURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229525
SCANS=18042
90.045914	98.447205
91.054024	620.347595
107.049385	335.005219
118.040482	454.302521
119.085602	75.800179
173.036743	553.431274
181.004822	235.561035
196.952942	79.366165
199.015106	930.732849
222.95076	149.742172
224.949997	117.092697
314.989899	41.019798
377.974274	48.937717
378.966858	143.000305
394.979828	504.902954
396.978241	338.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229526
PEPMASS=426.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tulopafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1cc(NC(=O)c2c3CSC(c4cnccc4)n3cc2)ccc1
INCHI=InChI=1S/C25H19N3O2S/c29-23(17-6-2-1-3-7-17)18-8-4-10-20(14-18)27-24(30)21-11-13-28-22(21)16-31-25(28)19-9-5-12-26-15-19/h1-15,25H,16H2,(H,27,30)
INCHIAUX=PQQFNXGONTVQLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229526
SCANS=18043
77.039185	125.175797
78.035286	63.554802
80.049744	55.280926
94.028152	37.730724
105.032433	415.629913
105.038597	22.317146
122.005241	24.675253
124.021561	295.897369
157.076355	272.243042
165.066605	26.542389
169.07605	36.102226
181.064713	21.905821
197.065994	15.099081
203.064072	179.957657
210.090973	41.946941
229.043152	295.7323
236.071365	53.260323
259.123657	29.364752
303.10788	37.974567
303.114777	73.089386
426.127228	46.811378
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229527
PEPMASS=438.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL727965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(OCCCCCOc3ccc(C(=N)N)cc3)cc2)c(C(C)C)s1
INCHI=InChI=1S/C25H31N3O2S/c1-17(2)24-23(28-18(3)31-24)19-7-11-21(12-8-19)29-15-5-4-6-16-30-22-13-9-20(10-14-22)25(26)27/h7-14,17H,4-6,15-16H2,1-3H3,(H3,26,27)
INCHIAUX=VXGZBVMAPSWHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229527
SCANS=18044
104.049255	25.440485
107.049683	17.896263
120.044052	558.003479
120.049683	32.765114
132.042145	32.675758
132.052185	29.914967
137.071533	225.331573
147.090759	30.981153
149.070526	35.054504
151.020081	20.578218
158.095657	14.18246
204.046707	25.70422
234.092255	38.209808
245.122208	27.161079
246.097626	31.74136
302.150452	74.959351
302.156708	27.791241
379.149048	136.355438
379.164429	12.532486
421.194458	1329.957153
421.222046	26.02951
421.237915	24.483988
422.195129	106.157097
423.189514	52.491165
423.208496	24.026632
438.214569	14.242381
438.221313	111.034492
440.2323	25.31065
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229528
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229528
SCANS=18045
42.034142	1404.341553
42.038525	98.066574
44.049908	5198.133301
44.056351	181.273758
45.046913	154.772232
46.064781	299.334961
56.049286	967.480591
57.057476	1226.795288
70.065353	4542.369629
70.071724	108.582703
71.07222	177.06105
72.080902	34435.417969
72.091042	427.290253
72.327873	14.882353
72.790848	33.945038
72.809723	25.003153
91.054657	617.835876
103.054337	167.803848
115.053993	91.64254
127.054146	248.193741
163.029449	338.231445
165.069885	115.38559
179.08606	76.687241
191.085464	255.257401
203.088364	131.471573
205.046417	103.110504
205.101562	958.480286
207.080963	88.430519
208.087234	311.484619
241.075211	90.189484
242.103958	90.956604
247.111664	147.0728
254.106964	154.875778
266.103394	55.438885
269.129089	104.749458
270.102905	139.178055
270.131775	74.840034
283.089722	53.693657
283.112274	157.539505
297.126434	80.64167
298.13681	306.250092
334.108398	85.411461
361.134247	209.529343
363.137939	28.29674
370.214417	60.570671
406.194214	1292.145874
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229529
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL28685 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(N2CCOCC2)c(-c2ccc(Br)cc2)c[nH]1
INCHI=InChI=1S/C16H17BrN2O3/c1-21-16(20)14-15(19-6-8-22-9-7-19)13(10-18-14)11-2-4-12(17)5-3-11/h2-5,10,18H,6-9H2,1H3
INCHIAUX=VIWMXLPFMKLOCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229529
SCANS=18046
58.959827	120.0
82.063988	145.0
84.043488	106.0
101.001617	48.0
128.060806	87.0
136.972946	84.0
138.055908	122.0
140.048691	69.0
143.072159	107.0
153.058258	92.0
154.052795	63.0
154.072281	100.0
154.099579	11.0
156.043655	100.0
157.087173	89.0
167.073639	68.0
168.067825	88.0
169.091507	73.0
179.061935	68.0
180.069443	367.0
182.073578	79.0
182.084732	310.0
182.87767	12.0
183.996567	12.0
186.079605	70.0
192.965881	149.0
195.074814	23.0
195.083588	67.0
195.094559	94.0
197.062897	52.0
197.071716	91.0
207.091187	69.0
208.100464	125.0
211.088989	206.0
220.981674	74.0
225.104279	186.0
247.968781	53.0
248.909485	47.0
254.105225	96.0
259.000641	102.0
260.983551	176.0
261.002686	216.978729
261.968933	89.0
262.999481	94.0
273.008667	52.0
274.008698	64.0
275.995941	66.0
277.990387	61.0
282.465179	12.0
285.002289	83.0
287.019196	405.0
288.992981	264.0
289.007599	161.0
289.01413	105.0
299.000122	79.0
302.011353	74.0
305.030792	172.0
307.025665	182.0
307.040649	64.0
309.097107	114.0
315.011719	251.0
317.011261	109.0
333.023956	1124.628906
333.039307	83.0
333.047913	108.0
334.014526	47.0
335.020355	524.0
335.621033	12.0
365.050385	342.832245
476.551727	11.0
863.150146	20.0
1163.601807	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229530
PEPMASS=290.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lodaxaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1
INCHI=InChI=1S/C15H16ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6,11,20H,7-10H2
INCHIAUX=USEZRIFSJXAMJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229530
SCANS=18047
41.040398	72.611618
51.024338	95.595383
52.018513	375.783234
53.038834	66.139755
54.034	238.292007
54.036831	61.020706
55.029629	578.232361
55.054352	798.527588
56.049671	426.082794
65.039665	113.016815
66.034065	28.114435
67.041542	221.824615
75.022911	82.788994
77.038559	544.069519
78.033333	95.458015
79.029213	2110.978027
80.04937	611.314941
81.044334	115.191147
82.065742	860.932861
92.048737	135.269394
94.053581	134.413925
100.07634	202.404358
101.040825	161.857254
102.034393	67.427452
104.049103	231.908051
105.043243	65.806526
107.060005	393.9711
108.08078	124.575005
110.999802	1307.112061
111.008484	75.597038
112.997177	48.562935
113.015747	141.456558
115.053589	142.673508
117.043526	68.984627
118.051407	145.805573
118.063858	106.190811
125.014221	133.326721
127.053711	237.397781
128.049011	291.210236
128.061722	519.254395
129.009384	253.330246
129.043762	46.729706
129.070709	81.117989
130.065826	224.272217
137.014694	356.461792
139.005951	566.46759
140.029022	171.596146
140.047897	63.476521
141.057602	142.900116
142.075394	51.20311
145.076111	70.274208
149.015274	480.547272
152.062897	63.198147
154.064987	93.376434
155.060165	998.207031
155.071381	97.563927
156.068619	1383.78833
157.064957	23.432163
162.010956	33.794926
162.024796	72.970642
163.03093	112.420433
164.026505	756.103577
166.023697	38.904984
166.039948	155.950073
168.069855	37.041458
168.081009	93.50322
169.077927	86.241913
177.03331	86.907867
178.02858	143.36908
182.072617	42.440853
182.084213	118.469856
189.020874	1356.596558
190.042068	77.529785
191.017426	79.772057
191.02565	148.861206
191.03746	4147.67041
193.033844	483.966095
201.019012	56.346039
204.042984	90.287811
205.055283	49.050098
206.048279	272.02298
208.086517	113.502213
218.048248	7277.225586
218.06311	84.905678
218.075195	20.788809
220.045242	606.165833
220.067184	62.000336
222.100296	58.708862
230.048172	171.774734
242.046951	43.779976
244.063675	2879.474365
244.08374	53.088329
245.055222	40.729733
245.076965	97.135689
245.08252	75.919746
246.060669	431.316467
246.080109	1112.507446
272.094696	4191.247559
273.093964	62.831776
273.112091	17.234024
274.090546	359.605347
290.092957	96.67968
290.10553	18719.177734
290.126587	80.750351
292.114075	211.065063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229531
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7501213 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(Cc2ccccc2)CN1C(CCN1CCOCC1)c1ccccc1
INCHI=InChI=1S/C23H28N2O3/c26-23-25(18-21(28-23)17-19-7-3-1-4-8-19)22(20-9-5-2-6-10-20)11-12-24-13-15-27-16-14-24/h1-10,21-22H,11-18H2
INCHIAUX=WWJMBWIAMCXOIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229531
SCANS=18048
42.034767	139.556702
44.050438	104.526245
56.049473	871.498413
65.038445	172.006226
68.049629	104.818863
70.065269	926.132996
72.081154	705.686584
77.037704	17.645399
79.054543	606.961914
82.063538	89.230789
91.054245	11811.806641
91.061852	173.908417
91.065567	199.238815
100.075508	21343.929688
100.084869	220.263153
101.071915	157.228287
103.05513	124.88707
105.070015	2975.563232
106.065315	620.006836
106.733559	10.224178
114.054436	65.948524
115.054062	4268.056641
115.062851	29.970585
117.059242	92.894478
117.069595	34699.773438
117.082497	362.753998
117.383278	32.876156
118.064522	1215.373047
118.223717	16.173944
118.262451	14.159501
129.069611	373.550415
134.096207	333.833038
144.080811	164.065918
146.096573	1215.104736
150.055847	702.552063
158.097229	76.637619
162.055191	1464.383179
176.605774	26.205471
178.086899	1206.641357
190.085831	2581.529053
222.127289	649.777344
250.159668	112.252617
266.108398	76.416466
266.119354	723.813965
294.107422	51.696087
294.134491	128.757019
294.148773	12115.546875
294.166687	78.835526
381.217255	2217.496826
385.5914	14.932499
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229532
PEPMASS=462.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefalexin pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)
INCHIAUX=DIGADQKVPFDJSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229532
SCANS=18049
44.980019	142.93486
57.070107	10083.15332
57.077721	118.690849
68.049911	1749.77124
72.997879	89.358139
85.064941	274.714417
91.054855	361.463593
102.091423	568.669128
106.065277	1292.938599
112.022041	587.763428
118.065887	516.93988
119.049431	197.76619
140.015869	2413.193359
158.027313	1696.638184
174.055054	803.592285
190.122574	2578.483643
218.11908	238.475037
242.085953	475.634674
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229533
PEPMASS=484.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefalexin pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)
INCHIAUX=DIGADQKVPFDJSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229533
SCANS=18050
40.25922	10.530953
57.068989	222.990494
107.067558	107.521446
123.982819	113.035706
180.010101	111.63575
240.000687	100.009506
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229534
PEPMASS=523.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCS 2314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
INCHI=InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)
INCHIAUX=ITXAAOWFOURIHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229534
SCANS=18051
86.060654	1673.0
86.069893	137.0
86.074265	138.0
106.064552	958.0
108.082413	227.0
132.040482	101.0
194.798508	28.0
206.892349	11.0
239.115997	121.0
239.801361	52.0
247.77095	11.0
267.114471	281.0
306.122131	11.0
352.157196	97.0
352.166901	309.0
353.319397	40.0
381.707031	11.0
444.218781	106.0
613.726379	11.0
614.606079	11.0
684.856445	11.0
693.730225	12.0
878.723816	11.0
1026.400391	11.0
1119.727173	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229535
PEPMASS=458.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229535
SCANS=18052
178.076431	79.390579
207.091431	409.687469
271.131439	40.507252
285.134644	48.713917
300.145691	331.750122
301.202301	37.014393
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229537
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229537
SCANS=18054
57.070824	102.544273
77.039345	47.553562
79.054459	33.311722
80.049377	56.153748
84.081772	43.72802
85.063087	14.817495
117.055672	39.342876
140.05011	15.251043
152.06105	118.642853
153.069229	389.533264
163.051788	31.99387
164.059509	37.951157
165.068283	43.762028
178.061859	105.970413
178.076401	258.118317
178.081345	37.599045
180.080566	937.947937
190.060303	66.37709
190.06546	362.885651
192.068298	191.084274
192.076035	48.486061
192.081451	164.898468
194.093826	56.373756
205.077194	95.657089
206.08403	181.401321
207.091736	2769.567627
207.107117	61.33255
208.072739	115.658302
209.105728	61.773415
210.091782	54.542824
235.086487	242.308899
235.098297	733.898926
291.149017	943.348511
306.164825	41.446766
306.175415	103.244057
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229538
PEPMASS=571.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163430 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1
INCHI=InChI=1S/C33H32N4O4/c38-28-14-11-23(12-15-28)19-29-32(40)35(21-25-10-13-26-8-4-5-9-27(26)18-25)22-30-36(17-16-31(39)37(29)30)33(41)34-20-24-6-2-1-3-7-24/h1-15,18,29-30,38H,16-17,19-22H2,(H,34,41)
INCHIAUX=HGPIGHHAMAMBEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229538
SCANS=18055
227.079529	36.38451
438.176361	100.672707
438.184967	19.120731
571.232178	724.423584
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229539
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163430 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1
INCHI=InChI=1S/C33H32N4O4/c38-28-14-11-23(12-15-28)19-29-32(40)35(21-25-10-13-26-8-4-5-9-27(26)18-25)22-30-36(17-16-31(39)37(29)30)33(41)34-20-24-6-2-1-3-7-24/h1-15,18,29-30,38H,16-17,19-22H2,(H,34,41)
INCHIAUX=HGPIGHHAMAMBEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229539
SCANS=18056
83.060104	64.123383
84.045464	77.689964
91.054367	1000.145203
107.049904	19.214354
115.054092	62.259247
141.06987	4716.293945
141.08844	48.39642
189.099792	91.133972
199.122406	46.265652
205.09726	167.141037
300.141846	19.060734
301.139191	39.259335
317.163422	85.105812
317.172699	50.588806
345.157349	53.921658
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229541
PEPMASS=439.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=213252-19-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)cc(CC2SC(=O)NC2=O)cc1
INCHI=InChI=1S/C20H17F3N2O4S/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)
INCHIAUX=NFFXEUUOMTXWCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229541
SCANS=18058
90.046555	1113.058472
92.062149	975.09314
109.044739	309.078522
119.049652	150.496674
120.056175	753.911133
135.024155	49.589596
148.050171	492.639099
159.040527	956.692444
193.032242	350.707245
264.032501	6643.445312
264.043579	171.579849
322.109497	180.690292
440.098877	63.72831
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229542
PEPMASS=430.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glycopril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C22H23NO6S/c1-15(24)30-13-18(9-17-7-8-19-20(10-17)29-14-28-19)22(26)23-11-21(25)27-12-16-5-3-2-4-6-16/h2-8,10,18H,9,11-14H2,1H3,(H,23,26)
INCHIAUX=IVBOFTGCTWVBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229542
SCANS=18059
65.039032	482.32666
69.737495	103.0
76.040886	73.0
79.785088	96.0
81.069649	121.0
87.004959	107.0
87.790489	97.0
91.03537	23.0
91.053925	17384.0
91.060844	67.0
91.066841	99.0
91.378853	61.0
91.550087	13.0
91.677864	34.0
91.729004	38.0
92.08284	28.0
92.1371	23.0
93.157516	11.0
99.984528	59.0
99.997093	63.0
100.01123	13.0
101.724243	45.0
120.053406	102.0
131.048126	247.0
135.042404	55.0
136.048096	11.0
152.063095	57.0
159.040039	104.0
161.059921	482.0
163.020065	21.0
167.073639	90.0
167.084351	251.0
173.060287	70.0
179.086258	229.0
189.054199	282.0
193.105545	103.0
197.095963	152.0
201.055145	456.0
203.071945	58.0
220.836945	11.0
221.026047	109.0
223.041031	89.0
223.04808	99.0
225.091095	190.0
235.044708	294.815155
237.036743	143.0
237.799057	58.0
238.421906	28.0
251.067444	93.0
251.832031	11.0
261.090118	117.0
279.092865	91.0
279.10321	309.0
279.784424	16.0
313.08432	375.850616
313.258453	41.0
322.68515	11.0
354.220398	127.0
1232.019653	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229544
PEPMASS=468.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glycopril [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C22H23NO6S/c1-15(24)30-13-18(9-17-7-8-19-20(10-17)29-14-28-19)22(26)23-11-21(25)27-12-16-5-3-2-4-6-16/h2-8,10,18H,9,11-14H2,1H3,(H,23,26)
INCHIAUX=IVBOFTGCTWVBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229544
SCANS=18061
38.963589	328.0
38.969364	110.0
365.935577	11.0
586.031616	11.0
931.986938	11.0
1218.10083	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229545
PEPMASS=390.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129424-08-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC)(c1cc(OCc2cc3ccccc3cc2)ccc1)c1nccs1
INCHI=InChI=1S/C24H23NO2S/c1-3-24(26-2,23-25-13-14-28-23)21-9-6-10-22(16-21)27-17-18-11-12-19-7-4-5-8-20(19)15-18/h4-16H,3,17H2,1-2H3
INCHIAUX=XYRDHZXSQUWVCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229545
SCANS=18062
57.034565	110.144386
89.040939	100.729752
99.013985	568.154114
115.053963	3968.295166
115.064552	56.495605
117.072304	102.952682
131.046143	142.153168
141.07019	142448.046875
141.083664	2988.862305
142.037079	19.78586
142.854324	38.0
160.021103	8744.818359
173.027832	565.410706
174.036606	10871.683594
188.016922	4836.001465
188.053207	5215.209961
190.012512	82.412193
200.052933	547.610413
202.032288	16391.976562
216.047699	2573.231934
217.055908	71207.828125
217.0737	946.33313
218.778519	14.810734
219.09433	16.175611
273.126556	381.10437
330.131256	1273.64917
358.125763	14895.628906
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229546
PEPMASS=313.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=43KJV42JGA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CN(C)C(=O)C=Cc2cnccc2)cc1
INCHI=InChI=1S/C18H20N2O3/c1-20(18(21)9-7-14-5-4-10-19-12-14)13-15-6-8-16(22-2)17(11-15)23-3/h4-12H,13H2,1-3H3
INCHIAUX=HOIFFGYKGILBPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229546
SCANS=18063
108.044861	43.306557
169.075714	92.078011
170.058105	77.218178
197.070679	372.569305
197.074402	63.140648
197.084	43.184978
224.094727	51.886295
239.118362	656.180908
257.130798	81.6241
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229547
PEPMASS=520.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O
INCHI=InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)
INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229547
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520.126831	243.728073
521.277039	33.88131
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229548
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filibuvir [M+H]+
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016229548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229548
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486.294647	3095.087646
487.325897	58.063225
504.305298	1747.921509
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229549
PEPMASS=523.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCS 2314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ITXAAOWFOURIHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229549
SCANS=18066
86.052246	1095.356934
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239.125076	109.76725
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352.17749	268.862976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229550
PEPMASS=549.255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163430 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1
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INCHIAUX=HGPIGHHAMAMBEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229550
SCANS=18067
71.050369	54.028587
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288.146027	16.851675
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229551
PEPMASS=356.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glaucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(c1)CC1c3c(cc(OC)c(OC)c-23)CCN1C
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INCHIAUX=RUZIUYOSRDWYQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229551
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229551
SCANS=18068
44.050014	672.736145
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325.143341	4666.347168
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229552
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=HFGZFHCWKKQGIS-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229552
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332.086914	482.696259
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229553
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-Tegoprazan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CLIQCDHNPDMGSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229553
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220.822525	11.399543
221.001541	24.096914
221.048248	18.080217
221.066925	24.658169
221.11911	20.57091
221.182541	13.527234
221.522812	14.151157
221.678802	32.618805
224.330765	11.647401
268.09613	12.87715
280.066956	49.110687
295.08667	47.232868
297.073395	42.88401
323.081665	841.141663
368.141449	1532.710327
369.135773	15.934546
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229554
PEPMASS=504.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Filibuvir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SLVAPEZTBDBAPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229554
SCANS=18071
67.054375	95.237877
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201.149033	33.480122
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203.105331	40.651676
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219.124237	367.035706
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258.222046	299.79422
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280.199615	51.369061
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284.200745	224.772522
293.175659	81.899223
297.136993	30.913794
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299.186279	26.808897
311.187744	93.909683
325.167023	463.049164
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392.246826	59.407475
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442.296997	5708.124512
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460.307373	5858.695801
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460.349579	26.501879
462.332336	19.900644
468.276428	355.853485
469.293121	29.896797
486.286407	1976.123169
504.297119	1483.391724
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229555
PEPMASS=520.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TAK-243 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cc(SC(F)(F)F)ccc4)nn23)C(O)C1O
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INCHIAUX=KJDAGXLMHXUAGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229555
SCANS=18072
41.039093	334.374481
43.018337	207.273438
44.170425	25.850119
55.019279	145.883926
57.033741	541.358643
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65.038597	218.467056
67.018494	101.976608
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69.034164	232.635529
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71.049675	652.697754
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81.044701	934.031006
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85.064514	509.111725
94.065521	260.694977
95.028717	117.627609
95.049088	2276.57959
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108.001534	137.822296
108.055763	882.428101
113.06057	292.944824
134.058945	233.625961
152.029236	54.160156
174.026566	65.671364
184.083649	54.508121
210.089951	131.268051
239.07106	51.542088
241.054672	139.783813
242.062088	1448.919312
242.073898	41.409119
243.059143	144.093201
271.043488	118.930229
272.029083	46.195705
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296.046997	103.482773
311.022552	42.506451
311.057159	15681.707031
311.070648	47.131264
311.079437	138.994888
311.328247	11.143164
311.837433	13.830676
312.039673	166.799179
312.704315	11.076896
318.094116	20.481468
337.073029	67.226295
353.070038	210.000473
363.086792	284.657867
375.082489	23.680571
377.105988	195.408661
387.08963	1216.36853
389.081238	92.713722
405.099396	1692.52002
423.11026	5085.920898
441.121063	1313.552612
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484.07016	73.542336
502.084015	430.619415
519.279968	48.10696
519.828247	40.732536
520.093018	26862.232422
520.11499	263.095947
521.307617	15.790924
521.377563	28.502094
522.026062	10.077182
522.136475	52.415543
522.445007	18.186214
522.786133	26.37447
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229556
PEPMASS=338.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dazolicine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)N1CCN=C1CN1CCCCSc2c1cc(Cl)cc2
INCHI=InChI=1S/C17H24ClN3S/c1-13(2)21-9-7-19-17(21)12-20-8-3-4-10-22-16-6-5-14(18)11-15(16)20/h5-6,11,13H,3-4,7-10,12H2,1-2H3
INCHIAUX=RZAGBWYFAWQKAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229556
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229556
SCANS=18073
44.980404	45.113064
55.054657	394.978149
58.06448	69.560585
71.060249	261.678772
71.068077	84.832344
93.382973	52.080894
108.002121	147.414108
111.092209	100.41758
113.107132	493.539459
118.066681	65.688858
128.025742	87.411453
134.0159	62.808067
136.021683	83.416092
137.029953	223.773056
138.008957	60.202991
142.971222	587.604736
142.981049	62.36256
143.07312	89.267151
144.085617	35.003326
144.969269	76.075203
148.022186	139.223572
150.012283	44.639565
151.017822	119.336578
154.041962	90.805504
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162.035614	89.29332
163.046417	73.169044
164.026291	316.086426
168.974625	149.317642
168.989304	86.332603
169.974365	47.577953
169.982971	956.763794
170.991486	93.591072
171.997818	56.480408
178.040573	116.15844
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182.990112	2002.906616
183.003815	95.587189
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184.98204	50.103645
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226.479965	27.386694
227.093475	14.770966
227.625397	18.757845
338.144867	3298.037598
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229557
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=89592-45-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C
INCHI=InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
INCHIAUX=VMDUABMKBUKKPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229557
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229557
SCANS=18074
39.023663	10.295753
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43.054749	537.44104
89.038551	105.768372
105.070351	17.353085
115.054283	1318.548584
116.050087	335.015839
117.070084	74.770264
127.054192	143.727173
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140.049866	97.268333
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142.064972	2123.285156
143.049622	74.719315
143.060059	406.740021
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238.926834	23.949244
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239.050873	10.452014
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239.117523	20826.578125
239.137192	76.793617
239.216812	11.452956
241.332642	10.979327
257.119324	95.974091
257.128448	3552.864502
267.112701	1537.04126
268.110443	103.684349
285.123016	14.988144
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229558
PEPMASS=426.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tulopafant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccc1)c1cc(NC(=O)c2c3CSC(c4cnccc4)n3cc2)ccc1
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INCHIAUX=PQQFNXGONTVQLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229558
SCANS=18075
39.023666	95.0
43.018002	91.0
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285.107086	162.0
303.112396	188.0
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353.194336	49.0
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367.143311	73.0
384.278717	11.0
426.121735	326.418182
731.523682	11.0
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862.093994	11.0
1146.687012	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229559
PEPMASS=406.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=toremifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
INCHI=InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3
INCHIAUX=XFCLJVABOIYOMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229559
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361.143372	230.595413
362.139069	180.706924
363.131165	72.431557
370.215271	290.813232
371.214233	80.754295
406.193451	4228.018066
406.251068	46.112038
406.314362	68.066513
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229560
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL28685 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c(N2CCOCC2)c(-c2ccc(Br)cc2)c[nH]1
INCHI=InChI=1S/C16H17BrN2O3/c1-21-16(20)14-15(19-6-8-22-9-7-19)13(10-18-14)11-2-4-12(17)5-3-11/h2-5,10,18H,6-9H2,1H3
INCHIAUX=VIWMXLPFMKLOCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229560
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229560
SCANS=18077
45.03373	208.318176
56.04966	153.208069
58.065254	96.351402
80.048737	89.48951
84.044617	629.152161
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114.044624	99.681824
116.061768	35.94931
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128.062668	289.632935
141.058182	322.564789
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153.056427	242.160797
154.049896	81.321686
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155.073471	265.433594
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166.065765	130.706314
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168.068268	1243.114258
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169.053024	101.237778
170.962372	82.138115
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180.0681	1046.75708
180.080612	513.697327
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208.097672	703.044128
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219.975098	127.288467
225.102173	1399.786011
232.982056	125.56118
233.991974	635.67688
235.994171	202.321686
239.081284	289.519226
245.989304	148.239487
246.986511	500.615967
246.996277	88.083908
247.971512	832.615295
247.991241	220.180069
249.970261	294.026215
253.096954	175.807693
254.105774	455.944
258.985931	892.843628
258.995514	171.026917
260.007141	318.44577
260.987488	188.456284
261.002472	1388.164185
273.00235	306.825165
274.982361	148.807693
275.017395	366.427094
275.987793	499.697021
277.03479	637.584656
285.002808	232.106689
286.981934	305.354004
287.017761	3752.348389
288.005951	118.582153
288.996185	1583.776733
289.015442	1453.269165
289.039154	31.853155
291.013885	103.054199
291.030212	108.861885
303.010468	258.581451
304.995087	336.59314
305.010193	223.699295
305.028107	2552.615479
315.01358	892.51825
317.010101	361.466736
321.023254	98.180069
333.02298	12716.092773
335.020355	4181.739746
335.039093	175.498245
335.912323	23.861889
365.05072	1822.953369
367.0466	752.552795
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229561
PEPMASS=387.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL5693253 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CS(=O)(=O)c1ccc(C2CC(C(F)(F)F)=NN2c2ccc(F)cc2)cc1
INCHI=InChI=1S/C17H14F4N2O2S/c1-26(24,25)14-8-2-11(3-9-14)15-10-16(17(19,20)21)22-23(15)13-6-4-12(18)5-7-13/h2-9,15H,10H2,1H3
INCHIAUX=DXANXCBCSPZANW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229561
SCANS=18078
26.167381	10.386019
55.056122	149.70517
104.061691	78.264442
165.025955	200.346497
185.032623	622.471069
205.038696	1108.602417
358.042755	10.386019
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229562
PEPMASS=430.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Funapide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C12COc1cc3c(cc12)OCO3
INCHI=InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2
INCHIAUX=NEBUOXBYNAHKFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229562
SCANS=18079
44.650486	11.0
57.034641	134.0
78.486298	11.0
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91.053955	94.0
93.070236	85.0
94.232971	11.0
111.078651	59.0
119.085625	105.0
123.079437	75.0
125.095718	255.0
137.02356	284.0
138.099304	89.0
140.062653	110.0
145.764587	20.0
147.85025	11.0
149.019409	102.0
152.236511	11.0
171.116425	137.0
175.119156	65.0
176.370499	11.0
195.317322	11.0
237.328232	11.0
246.66095	11.0
253.415955	11.0
256.06308	11.0
277.14917	85.0
292.951782	11.0
294.370178	33.0
307.449585	11.0
308.221161	11.0
334.110962	11.0
371.187012	52.0
395.239471	75.0
413.215393	99.0
432.247131	111.0
493.335297	11.0
505.422668	11.0
543.558044	11.0
572.269165	11.0
583.307861	11.0
594.98822	11.0
628.879578	11.0
635.751526	11.0
696.193481	11.0
765.953979	11.0
793.424072	11.0
804.932556	11.0
821.612183	11.0
845.937927	11.0
962.278503	11.0
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983.342529	11.0
1025.973633	11.0
1030.768433	20.0
1036.342896	11.0
1162.8479	12.0
1186.078491	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229563
PEPMASS=313.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=43KJV42JGA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CN(C)C(=O)C=Cc2cnccc2)cc1
INCHI=InChI=1S/C18H20N2O3/c1-20(18(21)9-7-14-5-4-10-19-12-14)13-15-6-8-16(22-2)17(11-15)23-3/h4-12H,13H2,1-3H3
INCHIAUX=HOIFFGYKGILBPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229563
SCANS=18080
43.017998	13.954652
55.054665	65.936455
57.067398	17.608198
67.055107	42.829224
69.070602	59.427406
77.039001	25.385515
81.069214	60.502815
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91.053886	135.401535
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105.03656	17.384594
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106.061691	11.315401
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115.053406	30.97854
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121.103714	18.931356
136.121292	22.003645
142.066925	54.227482
152.048279	13.826958
154.065491	14.080341
169.076874	111.549446
170.060425	69.944931
182.06073	15.464688
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191.181396	16.598461
197.072861	214.129181
198.083954	29.242994
221.107895	19.123362
239.111679	19.843966
239.118576	365.217682
257.12912	100.262573
257.142395	16.752363
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229564
PEPMASS=400.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL398905 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)C1CCN(Cc2cc(NC(=O)Nc3cnc(C)cc3)cc(F)c2)CC1
INCHI=InChI=1S/C21H26FN5O2/c1-14-3-4-18(12-24-14)25-21(29)26-19-10-15(9-17(22)11-19)13-27-7-5-16(6-8-27)20(28)23-2/h3-4,9-12,16H,5-8,13H2,1-2H3,(H,23,28)(H2,25,26,29)
INCHIAUX=HSKFVYXISFLOFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229564
SCANS=18081
80.049042	156.605911
82.064835	661.128723
107.060219	1834.750122
108.062256	47.188057
109.076683	248.987595
111.068176	144.016129
112.079079	55.457336
124.055099	569.99707
124.067017	65.224205
126.095482	25.108664
135.055969	616.545288
135.062149	42.286201
150.035065	601.847656
174.069977	49.744122
233.10672	97.406502
235.12529	83.037331
242.079605	59.761066
258.096405	48.266781
258.103394	313.266266
261.10379	412.245972
292.145111	331.522095
292.150604	41.281918
292.160187	59.394619
341.177307	538.763977
369.171814	1571.495972
370.178558	91.240402
400.213654	312.790771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229565
PEPMASS=290.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lodaxaprine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1CCN(c2nnc(-c3ccccc3Cl)cc2)CC1
INCHI=InChI=1S/C15H16ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6,11,20H,7-10H2
INCHIAUX=USEZRIFSJXAMJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229565
SCANS=18082
41.027687	80.67067
51.02425	276.539703
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55.054817	965.212952
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188.9711	38.941696
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192.067017	52.694347
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203.037292	60.585083
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206.04686	392.850891
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218.004486	25.742886
218.048172	10948.845703
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219.073135	26.871088
229.050583	95.944115
230.045242	357.101776
230.055191	42.976566
232.065857	115.106583
234.08017	287.128601
244.063614	5060.472168
244.08284	89.180962
246.061096	403.559204
246.078918	2475.176514
248.093445	67.759377
255.066971	62.070545
270.081726	57.824001
272.095276	6021.510254
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290.105591	29926.597656
290.125153	88.236168
290.134064	42.731407
291.118408	70.539192
291.657257	29.94762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229566
PEPMASS=381.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL7501213 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC(Cc2ccccc2)CN1C(CCN1CCOCC1)c1ccccc1
INCHI=InChI=1S/C23H28N2O3/c26-23-25(18-21(28-23)17-19-7-3-1-4-8-19)22(20-9-5-2-6-10-20)11-12-24-13-15-27-16-14-24/h1-10,21-22H,11-18H2
INCHIAUX=WWJMBWIAMCXOIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229566
SCANS=18083
42.034431	170.876068
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178.086578	1092.225586
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190.086258	3564.186523
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266.117645	1238.406738
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294.12262	44.890133
294.148956	14328.861328
294.166565	50.134998
294.172058	73.21907
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295.141937	337.739716
295.160431	46.678154
381.217316	2843.519531
381.244598	37.839775
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229567
PEPMASS=484.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefalexin pivoxil [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)
INCHIAUX=DIGADQKVPFDJSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229567
SCANS=18084
57.070057	245.4151
136.035492	45.532005
195.101349	40.676033
239.123489	28.992704
294.082367	123.536545
352.074646	168.98027
370.081818	94.211952
454.13974	171.241898
484.148743	121.978569
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229568
PEPMASS=462.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Cefalexin pivoxil [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
INCHI=InChI=1S/C22H27N3O6S/c1-12-10-32-19-15(24-17(26)14(23)13-8-6-5-7-9-13)18(27)25(19)16(12)20(28)30-11-31-21(29)22(2,3)4/h5-9,14-15,19H,10-11,23H2,1-4H3,(H,24,26)
INCHIAUX=DIGADQKVPFDJSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229568
SCANS=18085
31.310408	10.540028
39.024117	109.499313
41.038982	375.869659
44.979622	496.887512
57.070232	22286.976562
57.080029	194.196716
57.122452	11.080054
68.049652	2599.191406
79.052727	207.454498
84.080414	214.781555
85.064957	710.552185
91.053925	481.698761
102.090744	1434.778931
106.065163	2523.413574
112.021896	841.858215
114.00103	220.852036
118.06517	868.16156
119.052849	177.343307
139.035263	142.662155
140.016373	6815.42334
145.077759	133.835785
146.059265	355.827728
158.026779	3776.905029
162.036774	115.719124
174.054901	1332.413818
190.029755	93.461342
190.122208	4703.861328
190.136551	93.415161
218.122772	110.602463
242.083817	968.89502
257.075439	260.629669
272.094604	135.580734
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229569
PEPMASS=545.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCS 2314 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
INCHI=InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)
INCHIAUX=ITXAAOWFOURIHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229569
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229569
SCANS=18086
86.061104	43.545639
106.064117	65.043182
279.132416	82.456009
412.181641	112.830078
438.163239	567.022827
545.237	6120.234863
546.212769	67.77874
547.246826	192.903976
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229570
PEPMASS=523.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=TCS 2314 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1
INCHI=InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)
INCHIAUX=ITXAAOWFOURIHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229570
SCANS=18087
56.049152	126.1092
58.065178	259.97171
86.060089	12131.886719
86.070442	239.488068
86.51368	24.298885
106.065384	7436.933105
106.077477	81.692314
106.596252	14.337001
107.062843	62.221344
108.081169	1606.980591
134.060898	710.520691
144.101685	282.362305
219.11026	23.350445
239.118881	1420.924316
245.09288	243.207748
267.11264	4378.144043
324.174561	113.937607
352.165863	4352.789551
352.191467	90.47377
353.175659	32.504795
380.160461	377.733612
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229571
PEPMASS=453.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=FLUOCINOLONE ACETONIDE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3
INCHIAUX=FEBLZLNTKCEFIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229571
SCANS=18088
43.017998	24.328247
55.018036	142.557556
55.055634	14.584913
59.049843	214.825745
77.039429	47.258293
79.053902	46.652103
81.069801	127.662811
91.055099	94.092155
93.070343	131.329391
95.050209	41.327072
95.084663	55.706375
99.060005	73.979553
103.053894	70.100647
105.070648	171.045105
107.086433	44.458229
109.064659	142.647919
111.043671	44.211819
115.054314	106.390221
117.068764	112.569275
121.064835	1497.359375
121.073906	78.899818
121.770889	17.16927
123.042877	30.742245
131.085434	29.443811
133.068481	58.385994
135.060272	72.142754
135.080154	48.664215
137.075485	66.328636
139.056427	57.802494
145.065048	146.645782
147.079071	98.990707
149.060898	22.065634
155.086273	87.90789
159.08078	133.994751
161.059097	49.324963
169.06604	19.986876
171.080322	198.65007
173.096008	117.989815
179.066696	49.981277
181.065567	48.842628
183.079468	61.700249
185.057159	123.220222
185.07486	24.890099
192.151108	21.887074
195.113953	25.19523
205.102707	35.21032
209.097717	23.143009
211.111328	98.603477
212.11937	109.77282
213.088257	52.970715
220.089569	31.284376
223.106796	94.79937
223.114944	28.99316
225.127319	70.562904
235.112915	77.393089
237.125778	79.873024
238.097519	47.520004
239.10112	73.102798
241.120758	85.293571
243.110336	15.864301
248.119522	39.579956
251.108322	58.459366
251.147415	117.596031
253.124878	53.298607
260.121063	25.127544
261.127808	252.699875
263.139282	47.634109
273.128784	67.669991
275.105652	42.769627
277.125549	121.077812
279.14093	95.047302
283.109222	42.172882
289.124298	38.354889
292.143829	52.086124
293.118439	42.402954
295.129089	23.274075
297.146851	43.195778
299.135193	16.842804
299.146759	47.982246
302.128693	13.518923
307.132965	67.477661
309.148346	53.863724
319.134033	62.522469
337.144226	57.763866
339.130676	24.000389
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229573
PEPMASS=451.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ibrolipim [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOP(=O)(Cc1ccc(C(=O)Nc2c(C#N)cc(Br)cc2)cc1)OCC
INCHI=InChI=1S/C19H20BrN2O4P/c1-3-25-27(24,26-4-2)13-14-5-7-15(8-6-14)19(23)22-18-10-9-17(20)11-16(18)12-21/h5-11H,3-4,13H2,1-2H3,(H,22,23)
INCHIAUX=KPRTURMJVWXURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229573
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229573
SCANS=18090
31.138393	11.0
38.501499	11.0
42.138699	11.0
51.021191	11.0
64.92527	96.0
66.032219	158.0
89.039352	148.0
90.046745	888.0
90.057068	20.0
91.014992	20.0
91.047958	160.0
91.054115	5369.487793
91.613823	49.0
91.791298	12.0
92.069885	81.0
92.890022	14.0
95.085632	98.0
105.044891	117.0
107.049263	502.0
116.03746	284.0
117.034393	44.0
117.070084	56.0
117.333633	61.0
118.035889	163.522385
118.041451	3526.477539
118.237038	60.0
118.276321	33.0
119.086388	372.0
126.969177	98.0
137.855774	97.0
153.014587	70.0
171.019882	101.0
173.03624	3546.171875
179.069366	78.0
181.004639	1420.67395
181.011642	154.699905
181.022949	12.0
184.944824	11.0
194.953979	369.0
196.950668	165.0
198.940338	84.0
199.015533	9262.836914
199.033401	41.0
200.158371	11.0
201.065994	158.0
201.649902	12.0
209.037964	251.0
222.950043	830.0
224.947632	481.0
227.043518	259.0
228.296494	26.0
234.077866	83.0
255.078827	75.0
265.948334	11.0
272.022186	96.0
286.482483	11.0
298.046387	32.0
312.995697	960.0
313.008698	133.0
314.989807	135.0
348.654541	11.0
353.070374	57.0
358.923004	15.0
358.961121	127.0
376.967804	1908.393921
376.98764	37.574074
378.622314	14.0
378.965973	1000.848328
380.445923	13.0
388.923248	11.0
394.658936	96.0
394.978851	3598.716797
394.99762	146.0
396.342468	13.0
396.974945	2165.951904
397.002502	26.0
397.11203	12.0
397.124573	61.0
398.534271	12.0
399.061188	11.0
400.24176	11.0
404.999512	88.199997
423.449799	87.0
424.009125	59.0
425.12561	11.0
427.980133	11.0
453.210693	79.0
687.662048	85.0
1095.802734	11.0
1267.572876	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229574
PEPMASS=436.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229574
SCANS=18091
51.022938	34.516125
56.049702	35.471394
57.070389	314.926056
67.041985	52.920925
77.039238	109.405769
79.054092	161.434937
80.050385	255.991013
84.080513	66.724121
85.06369	115.356049
104.049637	84.66983
115.06163	14.196062
116.049713	79.952843
129.04509	159.682999
140.050491	287.337097
140.058411	45.588417
152.062363	298.200287
153.070786	1246.454102
163.054932	161.05304
165.069641	323.893463
167.073959	96.617409
167.086899	41.077072
178.06665	121.806221
178.077255	856.835327
179.078018	40.968391
180.0746	41.962437
180.081039	2487.815186
180.090744	68.863152
181.065201	82.888695
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192.062164	33.413696
192.06694	458.999603
192.073532	62.430321
192.080887	974.396362
193.091446	55.67308
193.101166	49.913128
194.096024	483.826569
205.07579	321.845184
206.0849	1073.248779
207.080109	86.882309
207.091797	7699.947266
208.076324	500.263123
209.107788	267.253235
209.252686	10.17269
210.089264	102.944633
235.086838	361.840973
235.097321	2836.977295
235.114548	19.299896
261.101562	22.199934
263.151947	41.999043
291.059113	23.649645
291.139008	20.719692
291.148895	2050.352051
291.15976	160.340103
292.147491	48.890495
292.170044	15.196688
306.172211	176.232864
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229575
PEPMASS=458.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=valsartan [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
INCHI=InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
INCHIAUX=ACWBQPMHZXGDFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229575
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229575
SCANS=18092
79.054344	31.655043
178.077301	260.22702
180.092422	16.363419
191.072372	41.964645
206.083603	46.634254
207.091812	946.206116
224.125595	74.272079
229.072525	127.221825
235.095612	23.095797
246.103485	66.94799
271.132812	268.719574
285.136383	225.09938
300.144287	545.356812
300.152283	170.40712
300.166565	33.359489
301.138519	23.19054
317.141479	26.60882
328.149231	19.382206
328.154205	185.220795
331.139252	36.596962
346.145782	17.94405
346.153046	81.958427
346.170746	15.070111
417.206238	22.156811
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229576
PEPMASS=549.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163430 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cc2ccccc2cc1
INCHI=InChI=1S/C33H32N4O4/c38-28-14-11-23(12-15-28)19-29-32(40)35(21-25-10-13-26-8-4-5-9-27(26)18-25)22-30-36(17-16-31(39)37(29)30)33(41)34-20-24-6-2-1-3-7-24/h1-15,18,29-30,38H,16-17,19-22H2,(H,34,41)
INCHIAUX=HGPIGHHAMAMBEE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229576
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229576
SCANS=18093
42.034771	49.142521
65.038246	37.528179
69.045692	51.924274
71.060898	186.467285
72.045235	132.78772
82.054588	28.454155
83.060333	618.599548
83.06456	33.98967
84.044907	94.486504
89.040039	30.977192
91.054222	4914.656738
91.063972	57.756607
93.067627	15.473176
97.039871	104.237946
101.07019	11.361279
107.048149	26.697424
115.053757	474.314789
120.081261	57.869671
121.065338	80.276299
125.070709	75.241333
136.075378	90.252289
137.916641	12.393801
140.080872	27.16477
141.011551	18.063129
141.034683	27.433876
141.056107	94.331299
141.069885	23035.037109
141.084671	256.017456
141.615677	17.206049
141.690048	11.572124
142.691147	13.253507
146.059479	31.421894
148.076553	126.633438
153.069336	43.344021
160.076035	340.241211
163.087021	157.340195
168.079666	186.1595
174.093491	42.613781
182.095886	24.643616
189.100098	129.951218
189.118637	26.693823
190.086288	67.755371
199.124084	45.64455
200.124435	16.558313
205.097122	1016.43988
206.087311	75.963699
217.097931	77.84388
229.094788	40.450703
231.113724	86.258392
247.11319	20.156647
259.108093	41.904377
260.115265	16.621778
260.138916	62.907757
276.139984	25.416344
288.13385	34.513321
300.137878	46.182259
301.143829	66.820015
316.133667	18.671627
317.164337	677.148499
318.162231	42.326939
345.160858	212.574966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229577
PEPMASS=438.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL727965 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1nc(-c2ccc(OCCCCCOc3ccc(C(=N)N)cc3)cc2)c(C(C)C)s1
INCHI=InChI=1S/C25H31N3O2S/c1-17(2)24-23(28-18(3)31-24)19-7-11-21(12-8-19)29-15-5-4-6-16-30-22-13-9-20(10-14-22)25(26)27/h7-14,17H,4-6,15-16H2,1-3H3,(H3,26,27)
INCHIAUX=VXGZBVMAPSWHLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229577
SCANS=18094
41.039021	32.653862
69.070236	92.716995
107.046745	37.705742
120.044098	890.921997
123.025436	41.285683
123.082779	26.900455
132.044998	43.392933
137.07074	366.126465
149.070251	104.13501
151.021164	59.436905
158.097702	14.50519
204.046936	16.557224
233.088409	72.921333
234.096603	45.916847
246.090668	25.16798
246.098694	35.586834
246.122757	26.85335
302.158295	138.040131
379.147705	243.539276
379.154022	29.429634
421.195374	2067.982666
421.218109	46.886696
421.237244	25.490141
438.220428	384.193787
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229578
PEPMASS=439.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=213252-19-8 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)cc(CC2SC(=O)NC2=O)cc1
INCHI=InChI=1S/C20H17F3N2O4S/c1-29-15-7-4-12(9-16-18(27)25-19(28)30-16)8-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)
INCHIAUX=NFFXEUUOMTXWCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229578
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229578
SCANS=18095
90.046791	2564.989014
90.054214	115.091995
91.065651	63.52618
92.061829	2470.259766
92.073288	53.95919
97.064095	142.893692
105.034721	421.380127
109.045403	581.275757
109.064011	66.148834
119.048462	349.05957
120.056526	2171.753906
133.029068	148.281418
135.025803	82.844971
146.059113	302.435638
148.051987	1945.082764
148.060394	120.303185
159.042007	2366.128174
161.057053	114.490768
173.057251	120.539459
193.031738	521.716248
204.064331	106.072189
264.032043	14368.898438
264.049011	122.25161
264.244385	27.996061
265.488525	14.605835
266.027374	169.682968
266.042633	56.383087
308.093353	74.43811
322.103821	419.248444
420.090088	81.475754
439.093323	340.313934
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229580
PEPMASS=430.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glycopril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C22H23NO6S/c1-15(24)30-13-18(9-17-7-8-19-20(10-17)29-14-28-19)22(26)23-11-21(25)27-12-16-5-3-2-4-6-16/h2-8,10,18H,9,11-14H2,1H3,(H,23,26)
INCHIAUX=IVBOFTGCTWVBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229580
SCANS=18097
41.060894	101.0
43.019665	233.0
52.112926	88.0
53.05479	82.0
54.216518	78.0
54.684731	165.0
54.87421	133.0
55.017406	129.0
61.011112	74.0
61.376011	114.0
63.0243	196.0
64.849358	158.0
65.039108	1988.0
65.904648	67.0
69.189537	101.0
71.099464	89.0
74.764908	67.0
76.039398	641.087158
77.041756	94.0
77.047272	125.0
78.29718	118.0
82.285248	85.0
84.044075	82.0
85.572884	106.0
88.556511	120.0
90.823296	73.0
90.952072	128.0
90.988022	78.0
91.016441	195.0
91.03212	269.0
91.041962	82.0
91.054932	171932.0
91.065826	6607.0
91.136398	76.0
91.331367	487.139709
91.337311	481.109344
92.040741	84.0
92.074898	124.0
92.100029	94.0
95.085632	91.0
103.054314	1345.0
103.060799	220.0
105.070648	197.0
106.040436	82.0
115.053467	145.0
116.059448	78.0
117.071777	97.0
123.079437	105.0
127.057678	88.0
129.069641	84.0
130.04393	92.0
131.049667	3298.0
134.037109	224.0
135.044907	1628.0
137.042877	264.823517
141.067657	160.0
143.05246	126.0
145.067612	109.0
147.043808	214.0
152.060211	291.0
159.04306	126.0
161.05986	3466.419678
161.075775	83.0
162.067825	161.564041
164.021301	92.0
165.070007	415.0
167.084976	1088.086792
171.046127	105.0
173.059509	581.0
175.035843	351.398743
175.058884	118.0
177.036499	96.0
178.074524	114.0
179.085846	167.0
187.022446	103.0
189.054504	3922.223389
193.032471	71.0
193.10231	99.0
194.070374	76.0
195.078979	230.0
201.056015	1625.827026
202.080566	84.0
203.082047	108.0
203.08876	97.0
205.10141	100.0
207.048172	168.0
207.079117	308.0
221.023438	195.0
221.092621	138.0
222.099487	187.0
223.031158	217.0
223.042206	1467.0
225.091949	286.0
226.087769	98.0
226.097214	140.0
231.083817	98.0
235.043106	1527.000854
235.075409	473.0
237.091446	714.046692
238.09584	134.0
252.109634	172.0
261.086334	144.0
262.092255	73.0
279.101227	2028.779297
295.07663	85.0
313.079346	108.0
313.089813	2089.0
338.075256	102.0
370.113556	70.0
430.247803	99.0
942.990112	138.0
1143.577759	116.0
1170.798706	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229581
PEPMASS=452.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Glycopril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)SCC(Cc1cc2c(cc1)OCO2)C(=O)NCC(=O)OCc1ccccc1
INCHI=InChI=1S/C22H23NO6S/c1-15(24)30-13-18(9-17-7-8-19-20(10-17)29-14-28-19)22(26)23-11-21(25)27-12-16-5-3-2-4-6-16/h2-8,10,18H,9,11-14H2,1H3,(H,23,26)
INCHIAUX=IVBOFTGCTWVBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229581
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229581
SCANS=18098
91.053932	628.34967
376.120453	41.856548
410.103363	141.459656
452.114807	3253.286377
452.14505	42.839504
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229582
PEPMASS=390.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=129424-08-4 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC)(c1cc(OCc2cc3ccccc3cc2)ccc1)c1nccs1
INCHI=InChI=1S/C24H23NO2S/c1-3-24(26-2,23-25-13-14-28-23)21-9-6-10-22(16-21)27-17-18-11-12-19-7-4-5-8-20(19)15-18/h4-16H,3,17H2,1-2H3
INCHIAUX=XYRDHZXSQUWVCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229582
SCANS=18099
86.005653	374.492188
91.058121	196.359024
98.006638	224.457138
99.01265	524.376892
115.054321	4866.166504
140.967789	182.624802
141.019882	64.820488
141.054428	274.763275
141.070129	198575.609375
141.084595	6229.963379
142.12825	52.109974
142.15239	26.543396
142.158432	34.190834
155.085724	219.306732
160.021103	11885.805664
160.034546	101.271698
162.016693	252.087326
174.037186	14658.268555
188.016357	5116.586426
188.052628	5583.945801
189.024612	8116.348145
189.060516	6695.991211
190.046906	281.278168
191.019669	468.735321
200.052963	569.755737
201.054657	205.011856
202.032043	24431.632812
202.050934	210.079056
204.975708	35.086792
216.047195	3962.688232
217.056473	89655.8125
217.073914	1584.715942
218.016312	49.630188
218.282013	68.630188
219.051636	2086.702148
219.13736	25.583828
274.145233	10.104043
329.089294	635.259827
330.131927	1849.744873
358.125977	20066.027344
358.147369	131.850128
358.173553	19.167654
359.554077	13.768733
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229583
PEPMASS=400.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXMETIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CSCCNc2ncc(Cc3cc4c(cc3)OCO4)c(=O)[nH]2)nc[nH]1
INCHI=InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
INCHIAUX=YTBDPHYVGACIPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229583
SCANS=18100
42.034153	424.037048
54.033875	1961.09436
55.018635	109.280258
56.049637	145.307465
61.010689	2084.29248
68.049591	492.40979
82.028824	3763.383057
95.007607	18.859873
95.060402	65689.429688
95.070183	310.158203
95.154823	91.35495
95.342445	25.887667
95.348579	25.485813
95.415253	28.532715
95.739555	64.083961
96.056091	393.344818
96.0886	32.785175
96.67968	29.71048
97.07769	66.551826
100.038803	308.202484
103.031113	206.705109
115.031357	709.112305
124.031769	23.317892
124.050575	13598.943359
124.062553	113.074699
129.011154	600.194763
135.044189	2695.623291
136.053833	125.850609
150.066391	577.269165
155.064285	278.13028
156.022079	100.570351
167.026535	247.524033
184.053879	14493.338867
185.046555	133.028366
186.049194	284.094391
196.05217	181.625366
246.088028	2533.16748
272.102966	298.414978
306.090607	11034.382812
306.100586	456.062042
307.219208	67.504921
308.086517	349.055054
400.147003	192.991898
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229584
PEPMASS=513.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PU-H71 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21
INCHI=InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
INCHIAUX=SUPVGFZUWFMATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229584
SCANS=18101
58.065109	989.476807
72.082237	335.200256
92.023895	643.358887
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100.111938	3344.877197
103.055656	367.722015
119.035088	150.626801
120.042488	472.414734
120.055313	165.343735
122.068352	95.871971
131.049759	299.393646
135.046219	139.147614
135.053467	78.435349
136.061279	116.84346
146.046417	445.371216
147.066162	393.626251
148.073761	1080.251831
151.991974	345.878082
152.013947	70.809448
161.064072	78.170654
162.078369	40.999992
164.056549	149.799911
166.017776	53.289341
168.034546	83.721184
174.077225	6500.25
174.088898	171.505234
175.076172	292.315094
176.092728	279.224152
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179.038971	118.105598
191.104019	201.106598
206.049271	378.289612
208.068817	40.654594
233.151825	165.284744
241.042358	61.995548
278.894562	102.499657
286.038208	348.375854
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287.047729	439.858429
294.098541	707.946899
295.11084	117.313652
298.040558	51.591148
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312.055145	67.255806
326.069	467.66629
413.951538	406.915375
453.983154	30022.316406
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455.350616	11.028424
456.05957	18.454355
456.284332	12.639142
456.617249	13.355907
471.008392	109.250092
513.055359	1712.429688
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229585
PEPMASS=290.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chloropyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229585
SCANS=18102
42.034477	71.796051
44.049915	209.717728
51.022972	116.208061
56.049213	139.152756
58.065498	458.094391
65.038689	75.58197
70.064827	178.687607
72.080864	3047.681396
72.086693	200.09819
72.983833	69.526276
78.033859	1055.237671
78.039627	60.104336
79.043037	130.032013
89.03849	3076.527588
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93.057411	1561.443237
95.059547	149.643005
99.000305	1297.675537
100.995537	54.01556
119.01535	57.134418
119.060555	23658.832031
119.072037	185.137375
119.376419	12.592692
120.055206	235.325394
120.087906	93.006088
121.065102	126.86367
121.342667	22.748667
125.015205	48775.058594
125.027718	303.902679
125.08802	23.448221
125.341454	70.428062
125.518845	26.423651
125.695374	25.206388
125.971222	50.074112
126.161674	16.342497
127.012039	4753.309082
209.105911	200.67038
209.114456	126.630173
210.113937	397.020966
211.064041	148.967865
245.083832	20460.445312
245.101929	79.740952
246.500366	15.801862
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229586
PEPMASS=380.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229586
SCANS=18103
55.054657	115.695755
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84.080505	35.088295
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236.052017	163.07309
238.07016	50.798031
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246.134598	10.814893
248.143158	1464.657104
249.16098	25.538876
250.067642	235.238373
258.128693	437.772827
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259.138184	209.281403
261.098969	51.171761
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275.11853	25.934866
275.153839	36.414604
277.0914	82.617943
278.063751	31.828569
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286.121094	74.362366
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292.115417	1725.990356
292.120972	35.479424
292.128418	21.457928
294.110199	30.01268
303.148834	191.385452
307.060394	44.584644
321.068756	67.370125
335.081757	65.677925
363.116638	3205.588867
365.115509	122.926987
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229587
PEPMASS=352.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrrolifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XPSOFSIDLMRECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229587
SCANS=18104
42.034348	1118.654663
43.031319	61.454479
55.05423	1277.358765
55.059128	49.061005
56.049438	599.275635
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84.080948	100115.914062
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84.974541	11.855092
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85.441376	13.306439
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103.054428	441.176453
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112.111359	34.045013
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116.060951	46.618805
117.069176	113.32795
118.074104	15.142944
127.055191	136.513062
128.061768	1291.760742
129.072281	47.948273
141.069427	101.905251
143.085709	1543.274048
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165.071198	52.156361
166.07724	87.47715
166.08342	41.758171
179.085083	102.407776
181.101212	220.21701
292.207214	168.043289
293.213287	46.801662
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229588
PEPMASS=362.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SERAZAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2C3CN(C)CCN3c3ccccc3Cn2c2ccccc12
INCHI=InChI=1S/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3
INCHIAUX=WPGUWABWNUSPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229588
SCANS=18105
42.03371	28.855633
44.050774	69.248276
56.049843	252.377335
58.065357	943.245667
70.064903	138.083527
72.08078	258.690765
74.059525	67.324623
78.034157	65.506134
82.064476	57.803032
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103.055046	119.433746
104.049049	41.738888
104.05452	45.591923
106.066315	164.759186
115.054871	170.914078
116.050064	362.130859
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127.055191	92.822945
128.04805	94.710022
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132.043335	38.873474
132.073227	74.57132
132.080154	757.951355
142.066391	62.945126
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156.04425	95.221268
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298.134674	52.784969
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300.123962	75.121918
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315.13446	424.363708
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328.142487	21.634306
330.159668	2084.129395
347.162628	98.335876
362.187347	538.46991
362.192932	19.50038
363.187439	36.466438
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229589
PEPMASS=295.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229589
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229589
SCANS=18106
30.275215	36.031452
42.034115	534.105408
44.049694	327.949585
55.055153	320.449005
56.050224	211.914536
57.058578	89.444977
58.06535	43388.558594
58.074795	552.032227
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235.135941	59.01656
250.158112	640.934814
295.221252	102.083008
296.222168	14.946702
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229590
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=89592-45-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C
INCHI=InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
INCHIAUX=VMDUABMKBUKKPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229590
SCANS=18107
39.023262	55.053165
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115.054329	1155.206665
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267.113647	996.645508
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229591
PEPMASS=368.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=140890-70-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1
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INCHIAUX=TVGRUCPXRHSHGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229591
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205.096924	11.205363
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211.066803	65.945541
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229592
PEPMASS=459.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AM-36 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O
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INCHIAUX=ZGSFWANJADAZQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229592
SCANS=18109
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223.108383	36.887978
225.094452	338.947815
241.109344	1103.854614
243.105209	67.55027
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229593
PEPMASS=340.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=76988-39-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)-c1ncncc1CN=C2c1ccccc1Cl
INCHI=InChI=1S/C18H11Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10H,9H2
INCHIAUX=CLYXKIKVKJZIOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229593
SCANS=18110
66.034233	135.326645
102.033508	223.412994
125.014755	171.840561
138.010544	698.00061
140.047791	78.176903
149.016266	111.944824
166.054199	69.252647
168.069763	84.605019
174.010452	676.06842
193.063385	493.231354
201.021988	392.400604
228.027664	62.376476
228.03241	385.742401
242.083893	64.932777
269.094238	281.838043
277.048859	83.057472
278.044739	77.84182
278.06134	142.988525
284.00238	91.368782
286.016479	106.153343
304.063751	545.551697
305.074371	281.264587
311.020508	80.463242
313.028961	399.997437
340.018646	25.182861
340.04007	6683.612305
340.052979	100.796829
341.034119	130.086594
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229594
PEPMASS=557.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dronedarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1
INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229594
SCANS=18111
22.728807	82.540855
41.038784	208.623535
42.033497	369.124664
44.049728	2820.867676
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58.065327	41597.078125
58.074883	607.56073
58.287075	50.252823
58.536789	10.967132
58.717175	11.870301
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59.062012	230.823792
70.065254	1460.627563
72.080368	1786.394043
74.097229	58.831367
84.081223	391.215576
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99.87883	99.550911
100.004425	16.571779
100.088219	53.950935
100.093536	47.669941
100.112175	104478.140625
100.124092	2893.960938
100.234154	24.431767
100.394852	14.21589
100.401779	211.783173
100.407768	229.18454
100.413734	21.015707
100.66362	25.051712
100.801056	44.963287
100.843239	19.555485
100.852348	15.6597
100.868523	10.5828
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101.107147	188.813629
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105.071022	75.791229
112.11187	895.256104
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121.028206	969.358765
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128.143021	5925.66748
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133.077347	54.448147
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142.158859	21256.554688
142.168274	113.499092
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143.028473	19.206036
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161.058578	1323.655273
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170.209305	93.795113
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252.027451	54.446167
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336.157867	414.756744
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372.120911	43.979973
379.201691	796.971375
388.120789	370.545227
393.216187	408.92218
421.24884	326.37735
422.256439	175.749374
428.14978	80.039925
429.154968	27.955557
430.147278	48.218788
435.26416	15276.716797
437.806122	31.364243
440.546783	35.489529
445.18219	50.025127
449.278595	189.877258
478.316467	120.624275
479.325958	126.906784
501.241272	2486.786865
501.277557	160.799469
557.143616	50.333328
557.25116	35.415768
557.265991	88.651802
557.304443	82945.4375
557.33252	2262.354004
558.003723	63.658249
558.2229	48.870323
558.287781	399.277985
558.498474	90.484489
558.854614	25.12953
559.009766	47.726238
559.103821	60.911411
559.156067	11.720521
559.19165	12.737666
559.788879	28.562214
560.79187	25.030441
561.077698	14.177997
561.475891	19.474482
561.64093	14.90709
563.241333	14.871825
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229595
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxycycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2
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INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229595
SCANS=18112
41.039349	47.15329
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46.065708	106.615395
55.01862	60.699669
58.064842	631.534119
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68.049568	193.279404
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84.0438	287.54953
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86.060066	3066.799805
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138.054016	70.786118
140.035324	83.85878
147.042953	96.600708
154.050156	1160.51123
159.079788	76.889587
168.028656	312.342743
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187.076477	58.303959
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242.055008	53.420288
248.053848	67.964714
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267.066162	388.01413
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279.064117	75.997879
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293.081696	66.465187
296.130615	200.483841
307.093048	119.366241
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314.134857	74.481895
319.059998	134.970703
321.069855	193.093155
321.077301	587.9599
333.064026	65.018631
334.049194	57.561962
336.124176	122.8283
337.070251	143.209076
346.108856	156.73378
347.051788	270.60083
347.059204	145.457687
349.072083	127.956146
364.118408	397.27536
365.066437	453.719788
375.109467	50.965675
377.090393	215.951843
382.133148	196.283325
392.113556	3183.436279
392.1315	110.707893
410.123627	13703.496094
410.141815	266.575043
428.135254	522.372742
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229596
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sanclomycine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12
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INCHIAUX=NWXMGUDVXFXRIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229596
SCANS=18113
70.06443	68.825081
83.036194	66.235268
86.059746	298.585266
98.059929	2014.588989
107.047493	83.02636
126.055054	422.282379
154.049927	1174.527588
223.075302	11.503607
241.084351	242.703354
257.082275	136.360016
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293.079041	138.971039
296.129242	57.216618
321.076416	205.816879
337.071594	527.49292
347.054535	70.816742
365.068024	260.902802
392.120605	105.991661
410.12384	2010.319092
428.131226	95.723625
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229597
PEPMASS=303.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O
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INCHIAUX=NEMGRZFTLSKBAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229597
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229597
SCANS=18114
57.013832	149.833054
63.023029	140.715179
83.019836	116.776085
83.028915	6868.628418
89.038269	607.703796
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108.96106	41.300621
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109.035767	160.479416
109.04512	176075.28125
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110.016853	16.615906
110.034447	52.02256
110.461365	26.76819
215.086533	509.109985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229598
PEPMASS=526.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229598
SCANS=18115
38.321205	35.753437
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442.202087	26.59589
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229599
PEPMASS=564.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229599
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229599
SCANS=18116
38.963562	304.76947
564.201233	263.395325
564.208252	45.839195
564.22052	24.172718
565.198669	37.557579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229600
PEPMASS=548.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229600
SCANS=18117
237.063263	587.77948
249.066666	62.979683
275.082977	56.249187
277.098267	430.45755
294.119873	20.782608
473.159943	74.592178
473.1651	111.309456
520.202698	27.052023
548.230469	5571.160156
548.266357	68.565208
550.409607	10.018648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229601
PEPMASS=380.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carabersat [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)
INCHIAUX=RCLXAPJEFHPYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229601
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229601
SCANS=18118
102.12899	100.293289
303.215179	31.180798
321.224609	39.834198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229602
PEPMASS=358.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Carabersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1ccc(F)cc1
INCHI=InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)
INCHIAUX=RCLXAPJEFHPYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229602
SCANS=18119
43.018196	2087.54541
43.023869	44.350178
59.049355	963.330566
79.055122	83.671539
91.054451	92.173569
95.028061	62.673271
95.050072	33.633106
107.049721	112.169113
113.03878	38.177372
119.049919	48.81345
121.064293	140.385727
123.023933	675.523376
123.032867	110.75705
133.063599	24.577425
135.080582	98.383186
140.050537	250.003281
140.064758	20.935497
149.059021	362.867462
149.096436	21.577679
159.080048	78.954895
159.083633	78.976234
161.059235	299.849213
165.055084	130.321152
177.052246	11.842342
177.090805	2477.359863
177.102829	39.546589
201.092606	167.975708
219.102982	240.725006
244.115784	19.972124
246.128265	26.963869
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229603
PEPMASS=376.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tidembersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1
INCHI=InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)
INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229603
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229603
SCANS=18120
43.018135	1395.666504
55.055374	33.325611
59.049171	890.25354
79.055038	30.068588
107.048996	108.097229
121.063774	37.939655
133.063354	21.477909
135.079025	29.300838
141.01384	269.436951
149.060013	119.376587
158.041382	20.596561
159.081223	94.931946
161.058792	252.551895
165.055145	75.311028
177.090836	1976.680298
201.090927	120.097183
219.101715	137.666519
223.062805	28.172085
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229604
PEPMASS=409.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163376 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21
INCHI=InChI=1S/C22H36N2O5/c1-4-5-6-7-10-13-26-19-18(27-21-20(19)28-22(2,3)29-21)17(25)15-23-14-16-11-8-9-12-24-16/h8-9,11-12,17-21,23,25H,4-7,10,13-15H2,1-3H3
INCHIAUX=WNOSCAVYFAJTRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229604
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229604
SCANS=18121
39.023262	53.932323
41.038761	132.687424
43.018272	186.927948
43.054302	72.464294
44.05024	35.05653
53.039318	73.642807
55.01823	111.148933
55.054161	157.583893
56.048595	62.929813
57.034149	150.94931
57.070007	1400.147949
58.066383	97.631439
59.036484	182.149002
59.04924	311.720825
65.038559	1053.999023
69.032318	99.336281
72.04483	111.394966
73.028419	201.105881
78.034157	78.881485
79.054092	106.502815
80.049438	927.038513
80.055534	81.968437
80.063156	22.572168
81.033241	489.480225
83.013031	39.59552
83.035225	135.605499
83.048622	185.191147
84.043846	182.1987
85.028198	708.272888
86.060745	19.590584
91.055344	98.818573
92.049469	11871.383789
92.061752	77.593658
93.044876	55.221405
93.051491	152.787125
93.07119	26.833332
93.738937	12.108601
94.064911	1406.193604
94.069496	105.501617
95.048798	110.131851
96.045265	363.041046
97.028336	280.168152
97.052315	75.789299
97.100281	44.623451
99.045052	231.751984
101.023727	101.999908
106.029495	185.09967
106.064835	1667.555542
107.060501	444.105682
109.028076	639.536011
109.051247	108.892227
109.07634	975.62793
110.060211	1856.911011
114.056015	155.160645
117.057442	131.034973
118.065735	470.15683
119.059731	326.181519
120.045319	58.294071
120.081345	276.457184
121.064041	92.511757
121.076057	9040.376953
123.042686	123.691292
124.038925	306.147949
127.039101	42.814861
128.069794	74.237411
130.064896	178.898346
131.060638	87.10788
132.043579	115.523079
132.070328	133.575882
132.079041	106.988014
133.076263	379.484924
134.06044	541.806885
135.091324	2006.252441
142.052094	128.492081
144.081787	74.33931
145.047852	25.574518
145.073685	37.604404
146.059158	34.885834
147.067642	43.316303
147.091736	977.545898
147.10614	25.212395
148.100845	33.872532
149.058807	10.893639
149.070938	150.476761
151.086533	2574.901611
154.064819	97.21492
157.075851	111.616653
158.059723	205.367294
158.083878	338.420898
159.091675	984.361084
161.070786	327.27832
161.10791	315.683746
163.086502	459.408508
163.091461	62.98032
165.075562	101.968925
165.103943	138.242233
167.069717	38.112736
170.084259	190.727386
171.091629	1780.780884
173.064438	53.333664
174.080688	56.408424
175.086349	2629.122314
179.082123	74.634453
187.084427	180.585663
188.072586	39.463448
189.101868	434.91214
193.097504	1461.709961
197.10527	53.300514
199.086212	2208.429688
199.100006	31.551588
199.153534	36.58289
207.112869	182.554733
217.097382	1123.66272
235.108368	1208.841431
235.118134	30.339241
239.116562	51.538685
241.171143	35.379417
249.194626	45.623512
253.117401	112.890694
275.209961	90.964005
289.190216	33.871071
291.206726	47.12244
303.203522	22.400093
315.206909	208.386414
333.217651	649.960022
351.218414	32.505287
351.227325	1714.454712
391.257904	750.731506
409.270966	1406.054077
409.303131	36.599751
410.272949	215.65802
410.295807	11.445333
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229605
PEPMASS=431.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163376 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21
INCHI=InChI=1S/C22H36N2O5/c1-4-5-6-7-10-13-26-19-18(27-21-20(19)28-22(2,3)29-21)17(25)15-23-14-16-11-8-9-12-24-16/h8-9,11-12,17-21,23,25H,4-7,10,13-15H2,1-3H3
INCHIAUX=WNOSCAVYFAJTRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229605
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229605
SCANS=18122
373.207642	42.01519
431.250366	739.173096
432.251495	24.677387
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229607
PEPMASS=429.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balipodect [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cn(-c2c(F)cc(-n3cccn3)cc2)nc(-c2ccnn2-c2ccccc2)c1=O
INCHI=InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229607
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229607
SCANS=18124
77.038864	483.483124
81.044693	63.954777
103.052879	46.161621
104.050148	130.529633
115.054153	108.723976
117.056519	89.515167
122.0233	62.184914
128.049835	76.08503
130.065521	77.958084
135.047989	39.890347
143.060608	261.809509
144.054871	153.085587
149.027786	85.463112
156.057129	76.438606
161.052948	69.372604
162.059494	810.991943
167.058731	16.798368
168.057007	101.807007
170.070496	1889.281494
173.051132	53.940128
174.056213	163.088318
176.062027	74.986748
184.087601	39.935867
186.057739	55.161259
187.085907	65.431229
188.061279	699.029602
189.045898	53.025475
190.054169	173.360031
197.057312	68.269485
202.073471	60.667946
217.065231	1468.40271
227.069016	67.63829
232.087616	246.20668
299.091736	80.574562
299.095886	75.548775
309.081604	51.059631
311.096863	31.870857
324.100952	63.309689
326.106323	492.458954
343.122528	84.546196
370.116821	64.937347
386.128906	115.086617
387.113037	78.727768
397.124359	78.654427
401.138977	42.482059
401.150665	78.148857
402.135498	341.486389
429.147247	7840.806641
429.177734	16.002031
431.104034	25.651636
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229608
PEPMASS=386.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isoxsuprine-monoester-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(OC(=O)C(C)(C)C)cc1
INCHI=InChI=1S/C23H31NO4/c1-16(15-27-19-9-7-6-8-10-19)24-17(2)21(25)18-11-13-20(14-12-18)28-22(26)23(3,4)5/h6-14,16-17,21,24-25H,15H2,1-5H3
INCHIAUX=QAYOFBVPJIPEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229608
SCANS=18125
39.022278	35.863693
41.038654	142.685776
42.033901	35.309292
43.018559	56.084068
44.048141	25.352974
51.024094	19.376081
55.018322	45.707806
55.05336	39.570366
56.049885	34.661167
57.069843	1018.76355
57.077408	27.473158
58.03756	31.763639
58.065502	280.174591
65.039223	40.399822
77.03878	878.549927
79.054359	426.113251
84.082855	32.473217
91.053978	229.76236
93.033699	71.00032
95.049408	539.642761
103.053459	37.306763
105.043282	14.124906
105.070213	622.691528
107.049217	2352.437012
107.056007	101.647438
107.064133	18.287249
109.064949	84.438751
116.058838	49.072914
121.06469	39.4991
131.049179	12.530124
133.064423	502.646149
135.080063	830.868774
135.085724	19.293287
144.082413	24.486105
145.062714	15.573135
148.074234	97.750191
150.091919	281.100708
151.074036	57.647881
152.108093	149.584656
173.096741	28.639229
190.122131	269.94281
219.136642	46.632492
233.143951	37.18182
234.148575	953.801941
234.165588	60.259949
274.180603	209.876938
284.16684	32.027809
368.221375	1482.13147
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229609
PEPMASS=390.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
INCHI=InChI=1S/C20H21N3O4/c1-12-9-10-26-14-5-4-6-15(17(12)14)27-16-8-7-13(11-21-16)23-18(24)20(2,3)22-19(23)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229609
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229609
SCANS=18126
50.526073	11.0
263.774384	11.0
310.88916	11.0
586.305908	11.0
777.600037	11.0
933.522461	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229610
PEPMASS=368.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
INCHI=InChI=1S/C20H21N3O4/c1-12-9-10-26-14-5-4-6-15(17(12)14)27-16-8-7-13(11-21-16)23-18(24)20(2,3)22-19(23)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229610
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229610
SCANS=18127
51.023129	82.576088
55.018856	58.570126
55.054291	255.709747
58.065392	104.571861
65.038971	63.981056
69.033257	64.912888
77.038582	1155.418579
79.054153	247.563217
91.029137	31.330421
91.053902	2878.265869
93.033234	30.977911
104.049278	64.173759
104.060875	86.784859
105.033081	561.822327
107.048683	698.602966
107.062408	16.031521
115.054482	226.249191
116.06041	26.663774
117.07019	157.984238
119.0242	41.799198
119.047386	131.360626
119.085732	222.618408
127.054489	70.427841
128.061905	111.483917
129.069412	60.429871
131.04776	154.342178
132.045319	114.281448
132.05658	445.822632
133.064407	526.327698
134.058731	58.948257
136.029144	40.854557
136.051666	95.220581
137.032455	150.80899
142.065338	61.857738
145.063934	77.169662
147.080872	46.756336
148.086899	119.077721
149.070847	43.254715
151.088654	38.131256
170.058334	45.518448
185.071457	38.188602
197.072998	37.587475
198.053955	44.380898
211.049438	48.66008
212.070633	34.176613
213.068253	48.088039
222.091873	62.50132
229.060867	183.827972
236.120743	26.779877
241.059723	287.244141
255.075394	136.216095
255.082581	29.519684
255.111938	84.300514
257.126678	26.489698
283.096466	30.584492
283.107635	3722.964355
283.14032	23.146608
284.103546	82.24633
296.103271	61.331371
297.152344	52.549248
297.160645	437.964081
298.118225	47.134712
314.114044	332.34906
325.154053	384.994995
326.114319	212.116699
326.121338	52.597324
340.124786	52.995632
340.130615	236.401749
341.153931	18.477642
352.131897	33.853046
353.136658	320.063263
353.144806	44.172657
368.123383	10.478399
368.160553	8225.833008
368.179352	142.078873
370.159302	33.337078
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229611
PEPMASS=380.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[2-[(4-chlorophenyl)sulfonylaminomethyl)indan-5-yl]acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2
INCHI=InChI=1S/C18H18ClNO4S/c19-16-3-5-17(6-4-16)25(23,24)20-11-13-8-14-2-1-12(10-18(21)22)7-15(14)9-13/h1-7,13,20H,8-11H2,(H,21,22)
INCHIAUX=PNAKMOCXPDQBOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229611
SCANS=18128
91.052452	69.71096
110.9991	149.809753
112.999252	39.70805
115.054253	346.374115
127.053467	189.283859
128.061722	2709.138428
129.009613	28.417282
130.077377	245.934494
139.005127	129.663162
141.014084	23.393915
141.071579	152.946152
143.085342	4605.291504
143.100464	38.759502
144.076431	35.612511
145.064682	64.388504
155.059647	150.130524
174.960922	446.553406
176.95787	47.015369
189.091751	166.05899
203.986679	288.420044
334.066406	50.393517
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229612
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mixanpril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O
INCHI=InChI=1S/C21H23NO4S/c1-14(16-9-5-3-6-10-16)18(19(23)22-15(2)20(24)25)13-27-21(26)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,22,23)(H,24,25)
INCHIAUX=GKYIONYOYVKKQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229612
SCANS=18129
80.948746	58.059143
337.078735	26.776653
337.089569	92.942871
408.130676	55.29401
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229613
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mixanpril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O
INCHI=InChI=1S/C21H23NO4S/c1-14(16-9-5-3-6-10-16)18(19(23)22-15(2)20(24)25)13-27-21(26)17-11-7-4-8-12-17/h3-12,14-15,18H,13H2,1-2H3,(H,22,23)(H,24,25)
INCHIAUX=GKYIONYOYVKKQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229613
SCANS=18130
41.669247	23.471266
44.049633	526.299377
77.038887	2989.733887
77.045509	55.536983
91.053284	208.332993
95.048615	304.59729
105.033058	8358.879883
105.04493	202.410294
105.069778	65.021202
131.085693	419.344391
159.080231	146.594986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229614
PEPMASS=532.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1
INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229614
SCANS=18131
91.054161	1851.430542
105.033234	1700.86438
118.064568	31.884729
132.044128	2942.086182
165.070938	125.189873
192.081589	535.714844
193.061874	1229.867798
193.069382	128.742279
194.096191	813.679749
206.094727	102.033852
210.091354	17726.703125
210.107452	169.604095
211.328186	18.550949
220.074875	182.638885
221.05603	1563.049683
238.084991	587.274658
249.102417	620.34436
256.097015	16781.5625
256.11499	95.49044
257.680206	12.821306
275.081879	274.519135
278.096802	113.559227
293.094025	262.299194
303.074066	179.520844
313.118042	1315.344238
321.08902	440.93222
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229615
PEPMASS=554.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1
INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229615
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229615
SCANS=18132
98.020889	345.419006
232.073441	1262.893188
244.037064	76.646248
261.048523	2208.988281
261.057983	127.115646
278.07901	8299.803711
317.093567	252.375687
335.100189	674.364197
498.128174	4196.338379
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229616
PEPMASS=513.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PU-H71 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21
INCHI=InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
INCHIAUX=SUPVGFZUWFMATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229616
SCANS=18133
58.061699	559.043213
59.106571	17.159843
72.0784	452.434357
92.025879	682.026672
95.054482	58.658222
98.104179	341.255676
100.121178	4586.245605
102.142677	13.423938
104.07077	72.520714
119.048119	285.383301
120.068703	233.993866
122.050339	56.783085
131.058823	525.896667
133.075165	71.219986
136.070145	177.620316
137.05455	61.640579
146.050903	459.052429
147.072098	528.29425
148.079346	1004.304443
148.088501	72.127007
149.089554	87.482445
151.996735	403.247559
152.018631	175.958496
163.071854	103.767029
168.037155	52.8386
173.08197	18.885447
174.075882	6064.008301
174.089005	150.619217
176.092026	151.922699
190.093063	137.523911
191.101807	78.793259
192.029877	62.83268
206.049469	243.446732
233.155457	162.372391
234.153244	95.782646
278.904327	188.647324
286.048035	465.406097
287.055969	739.726379
294.109344	527.047974
299.057037	492.621033
301.05246	72.51017
312.061798	98.005898
326.082886	395.586884
371.140503	61.994122
413.965424	439.345123
423.98172	130.207687
426.002411	89.534943
453.857117	38.702972
453.937531	119.519196
453.955566	85.510895
453.967957	214.345627
453.995483	35757.484375
454.019592	248.154831
454.613617	14.193329
454.627014	14.646839
455.419373	14.55426
455.818298	25.065081
457.476044	22.727377
471.020294	110.340004
513.063538	2025.991699
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229617
PEPMASS=557.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dronedarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1
INCHI=InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229617
SCANS=18134
34.5616	95.543846
38.011532	107.375313
39.018444	214.207108
41.034363	828.953979
42.029369	496.354889
42.034874	78.972923
43.049847	122.234177
44.045296	5313.77002
44.050842	132.091492
48.439995	83.021065
55.050861	126.769371
56.045483	388.688354
57.066277	4852.818848
57.933201	80.054558
58.04882	107.155922
58.061852	95575.296875
58.070808	2430.17041
58.282856	320.770477
58.287643	222.596573
59.058174	288.100342
70.062294	1977.464111
72.078247	4505.327148
74.093216	463.103821
84.079086	610.476624
86.094582	11927.410156
86.106483	92.24205
87.091972	115.630081
98.104118	275.394165
100.059181	107.714241
100.067558	152.976868
100.078232	114.963181
100.088234	122.5868
100.095856	171.520981
100.110001	153.066391
100.121628	220206.515625
100.133698	9780.849609
100.20961	121.100739
100.404785	154.466385
100.411514	647.832764
100.417732	744.353577
100.423683	84.03701
101.119118	511.783417
105.045174	202.927902
112.125999	2613.583496
114.141472	17498.431641
114.155678	177.122971
121.041214	2813.618164
126.139877	265.233246
128.154541	10552.197266
128.167725	119.049911
130.169418	883.838745
132.06694	89.217163
133.03949	144.055267
140.149582	116.391327
142.165848	44685.542969
142.179626	303.54007
144.085648	147.088791
145.058456	158.984573
146.065231	156.694122
147.048767	765.977112
158.097839	235.25116
161.060349	2321.463379
168.173004	183.622971
170.18924	10522.371094
170.200974	97.101746
172.077972	82.720711
173.045166	311.680176
174.052704	331.885468
186.051102	135.917847
186.088715	245.023849
186.183487	112.393555
214.08342	173.156891
215.092514	621.985596
215.104141	90.241081
216.100769	431.91629
217.10556	203.15094
252.037964	141.58223
278.09201	104.249474
294.079315	172.164047
294.089447	3950.133057
305.115936	79.246216
308.137878	267.148163
309.144135	362.858032
310.153107	529.085022
311.157318	216.52713
321.144409	385.06015
321.18399	80.206184
324.169281	244.387817
337.17392	242.500458
348.168823	141.008652
349.178528	272.614716
350.180939	159.392517
366.202332	252.510925
372.140686	183.156326
379.212952	785.354858
380.217163	414.13501
388.131622	804.510437
389.135529	124.195488
390.130768	89.904442
393.229584	622.718811
421.258179	638.334045
422.265869	264.162384
423.265442	108.427101
428.16507	539.272888
429.169739	156.009109
435.259308	132.136841
435.276642	25959.091797
435.299255	93.106781
449.288879	150.264633
477.322479	254.733536
478.326385	80.872849
501.249756	5015.311523
557.235413	109.67382
557.264832	590.762695
557.308044	152643.90625
557.335388	7301.887695
557.508728	222.358582
558.009338	365.301666
558.128845	131.348145
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229618
PEPMASS=548.235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229618
SCANS=18135
169.085068	33.731823
237.066238	300.996338
249.071518	26.306522
277.105591	201.478851
312.141846	25.302916
473.164642	26.196428
520.206238	18.456596
548.233398	3222.336914
548.257629	110.513588
548.274292	47.766888
548.954712	16.34866
549.234253	304.084534
550.24707	64.562073
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229619
PEPMASS=526.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229619
SCANS=18136
44.045197	95.266121
56.045853	56.212402
58.061825	4003.004883
58.067963	63.391411
82.062813	224.673599
85.0746	636.423218
86.004913	203.06488
94.433533	32.692802
96.087311	205.662384
98.013588	256.962494
100.031219	42.326298
112.035233	68.230064
113.084785	4828.451172
113.092934	11.504945
118.078529	157.524948
126.048454	62.372375
127.10009	11.651352
130.074982	150.038757
132.091248	602.264282
138.046127	40.22443
139.046951	24.351954
152.055649	1130.394897
153.051117	135.388733
154.070419	30.208204
156.951355	16.090622
158.08519	672.107117
159.093063	1315.931396
164.055527	20.824169
167.064667	41.206154
170.058212	230.18364
170.065308	51.132652
171.095261	11.607102
179.062347	67.784378
180.859741	17.477039
181.077026	6519.089844
181.088226	95.463814
181.092667	72.06707
181.10817	22.047144
182.00267	22.454481
182.07428	46.927574
183.070358	95.018425
184.110886	58.709003
187.083603	54.077217
199.122284	103.318382
209.072418	6146.751465
209.088715	15.842524
209.102722	40.60886
210.070557	87.481743
227.085724	80.125427
227.120163	108.310928
244.082581	27.227055
244.147934	1353.702271
255.106644	20.122099
255.121536	12900.822266
255.143661	28.616335
256.136902	17.00449
257.11731	289.034241
264.08606	33.193672
272.14389	199.398163
272.15036	117.584763
295.124298	25.979866
395.166534	27.868895
424.176086	79.992111
424.181732	26.640354
441.204865	71.540573
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229620
PEPMASS=552.405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)
INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229620
SCANS=18137
39.018993	111.429474
41.033722	159.548874
45.028923	1673.80603
55.050529	299.769714
56.045589	64.67421
58.061264	65.497971
69.031349	55.779938
69.067146	1169.968506
70.063324	253.988983
71.046059	640.960388
72.077881	1248.572021
73.062012	3202.508301
81.06707	252.794601
83.046867	182.714706
83.083122	130.568954
91.054573	348.26123
93.072044	164.777573
95.090645	237.09697
97.071877	1608.746948
98.066971	234.621796
98.103302	121.502869
100.085175	7361.493652
100.096375	55.777477
101.07016	308.5961
107.060089	212.030685
107.09848	159.0522
109.077309	276.085175
109.115082	70.540184
112.088707	87.374702
112.125252	101.143806
115.067123	82.849586
117.082993	269.363525
117.115677	3989.645264
119.095436	77.463058
119.098541	134.034332
121.077934	159.124268
121.113968	400.109711
122.045547	78.113846
123.056564	149.089752
123.091637	122.347542
124.125977	163.125977
126.102608	100.498383
131.060181	98.278259
135.054352	359.755005
135.088608	201.170258
135.094299	125.840012
136.060349	764.24054
137.067932	2256.334473
138.135605	406.889893
140.114899	1301.421753
144.108521	200.934814
145.069382	82.118431
147.086533	180.218018
149.066559	301.549866
151.078979	1375.642822
154.125351	927.80542
161.092407	90.246643
163.075378	1338.450073
166.122177	219.963379
168.137207	73.159904
173.094177	130.300217
175.073456	185.891785
177.088684	1461.337891
179.105133	551.385437
180.170151	87.329102
185.093887	159.851028
187.071411	155.878708
189.085007	145.442093
196.131363	452.723419
197.09288	169.781784
202.094772	72.805511
203.103943	170.188782
205.121323	241.297607
208.167755	751.742188
209.115173	4772.019531
213.125671	90.21537
215.10733	130.365143
217.119385	179.978104
222.185776	1549.63855
226.178757	190.852737
227.110077	76.296165
229.125366	148.735626
233.153824	257.013428
235.137939	164.498138
236.169098	135.554932
243.142044	78.144867
245.158615	318.972382
253.197449	135.66922
256.146454	68.062325
259.137634	339.8237
259.173523	159.58931
261.152039	63.940731
263.171448	64.523361
269.159698	349.051239
276.179565	61.058678
277.187073	99.03138
285.160187	116.795807
285.19577	601.90686
295.179901	67.497673
299.170074	116.278633
300.216583	60.902996
309.192566	310.72995
311.207489	112.661812
313.189819	420.202148
313.231476	59.249622
315.237885	47.729885
317.221832	869.84082
322.248108	253.254745
327.204651	205.615723
328.238007	231.266418
329.217468	98.68679
329.223816	118.621811
331.204498	123.466118
334.247742	886.449463
345.212494	97.768791
346.250732	931.472168
347.231506	146.631149
358.246368	191.791306
359.235229	145.641083
369.252991	208.065643
373.284851	696.396545
383.268555	271.445831
386.278595	600.722656
387.267975	292.940002
398.282471	187.952972
401.277039	844.995789
418.306885	5925.084473
419.291565	1234.273071
428.291412	241.241287
430.305481	391.492279
436.318054	3347.136963
468.31488	143.23938
500.347168	969.627625
516.393127	76.116631
517.366333	471.501221
534.393677	1467.971436
535.38031	107.335243
552.402039	254.072815
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229621
PEPMASS=574.387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
INCHI=InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)
INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229621
SCANS=18138
46.061062	115.0
55.051685	121.0
56.197384	11.0
56.939285	11.0
95.090462	109.0
120.904709	11.0
137.243042	11.0
138.075638	92.0
155.256973	11.0
160.42514	20.0
164.475754	11.0
179.093872	78.0
191.561188	11.0
279.126617	74.0
319.123108	102.0
343.795349	11.0
358.242493	75.0
364.269501	131.0
367.089661	11.0
380.667084	80.0
407.235931	88.0
458.301178	78.0
484.326416	26.0
500.407379	11.0
501.323029	99.114288
521.764221	104.0
556.377502	609.557922
557.356323	165.0
557.571411	20.0
559.360413	116.0
560.256042	111.0
574.386658	6993.523438
574.414917	237.0
574.444153	105.0
574.460449	88.0
574.845276	37.0
575.346252	103.0
575.545959	77.0
575.975647	20.0
576.201843	28.0
576.216919	45.0
577.80542	21.0
582.379272	11.0
600.73175	11.0
745.025208	11.0
823.874634	11.0
933.962341	58.0
948.662415	11.0
1068.237305	11.0
1101.505371	11.0
1276.751709	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229622
PEPMASS=408.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amsilarotene [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[Si](C)(C)c1cc([Si](C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1
INCHI=InChI=1S/C20H27NO3Si2/c1-25(2,3)17-11-15(12-18(13-17)26(4,5)6)19(22)21-16-9-7-14(8-10-16)20(23)24/h7-13H,1-6H3,(H,21,22)(H,23,24)
INCHIAUX=VVTNSTLJOVCBDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229622
SCANS=18139
55.05162	44.674671
105.044815	123.891357
123.053955	47.663715
149.099258	46.65733
337.096619	236.222046
408.137695	128.299194
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229623
PEPMASS=386.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Amsilarotene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[Si](C)(C)c1cc([Si](C)(C)C)cc(C(=O)Nc2ccc(C(=O)O)cc2)c1
INCHI=InChI=1S/C20H27NO3Si2/c1-25(2,3)17-11-15(12-18(13-17)26(4,5)6)19(22)21-16-9-7-14(8-10-16)20(23)24/h7-13H,1-6H3,(H,21,22)(H,23,24)
INCHIAUX=VVTNSTLJOVCBDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229623
SCANS=18140
44.044922	623.263
55.362961	41.873871
77.036087	5730.996094
77.047272	138.546234
77.685143	10.540843
91.053886	88.084488
95.053497	217.642197
98.068253	70.224586
105.045303	15242.521484
105.052711	169.825745
105.057434	266.770691
105.081047	115.136581
105.292458	14.704295
105.499207	14.961124
128.072662	34.551216
131.096344	560.810669
159.082382	380.227966
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229624
PEPMASS=532.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1
INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229624
SCANS=18141
57.06694	165.618011
91.05455	4849.555664
91.061432	55.320225
104.060669	79.97097
105.02813	21.534723
105.045647	3643.533203
105.053902	73.118874
106.077744	216.170685
132.054398	6014.427734
132.072083	123.544571
138.062225	401.786682
145.817688	64.074768
150.056854	117.312103
165.069061	143.386185
167.084869	85.383057
192.077621	874.513306
193.057968	3307.140625
194.093979	1923.939941
206.09433	232.983994
210.079269	428.78479
210.089386	40784.683594
210.100479	116.578468
210.109299	137.043106
210.457123	21.359743
210.809464	17.284306
211.03862	18.439354
211.771912	25.017315
220.072418	223.873047
220.07872	331.269196
221.055252	3741.995361
222.089828	120.724625
238.089371	1250.344116
240.102585	234.166916
249.107132	1654.85376
256.034424	35.157257
256.102478	43798.285156
256.122009	150.98587
256.565948	20.993578
257.024567	16.13061
267.119781	143.898987
269.136993	185.149353
275.089355	980.759277
277.103943	1056.883179
293.100586	1316.47522
294.116669	43.724815
295.117981	902.51593
296.101135	651.895813
303.084808	46.430065
313.119781	45.55719
313.128387	2686.616211
313.142639	219.374374
313.152679	14.424652
321.09491	700.509827
440.137177	52.502579
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229625
PEPMASS=554.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)CN(C(=O)CNC(=O)Nc1cccc(C(=O)O)c1)c1ccccc1C(=O)c1ccccc1
INCHI=InChI=1S/C29H29N3O7/c1-29(2,3)39-25(34)18-32(23-15-8-7-14-22(23)26(35)19-10-5-4-6-11-19)24(33)17-30-28(38)31-21-13-9-12-20(16-21)27(36)37/h4-16H,17-18H2,1-3H3,(H,36,37)(H2,30,31,38)
INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229625
SCANS=18142
42.684155	11.0
44.622654	11.0
59.94582	11.0
89.876724	11.0
91.056923	148.0
98.02951	1233.0
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112.451698	23.0
123.679451	134.0
125.109161	284.0
132.054169	151.0
134.083176	12.0
136.053787	11.0
136.724854	55.0
184.977905	143.0
193.07933	87.0
198.094055	11.0
198.12059	111.0
210.088455	237.0
213.641937	11.0
215.041809	194.0
232.065598	242.26445
232.076508	2119.735596
232.087891	180.0
235.000656	56.0
243.046265	82.0
256.105713	72.0
261.010773	59.0
261.054138	3214.720947
262.215027	28.0
278.054352	86.0
278.086487	12742.0
278.112305	94.0
279.100372	96.0
279.339203	30.0
281.698975	21.0
311.736816	84.0
317.100586	82.0
335.110443	981.0
335.137543	62.0
361.093964	291.0
363.095367	82.0
375.502869	11.0
404.088348	11.0
436.136292	70.0
454.146332	150.0
461.794342	11.0
495.333588	11.0
496.949615	50.0
498.136749	5333.15918
498.235229	79.0
499.087372	63.0
501.060974	14.0
501.926117	48.0
505.531708	30.0
535.353699	11.0
651.184448	11.0
691.46405	11.0
912.65625	11.0
962.351501	11.0
1087.291748	11.0
1099.296631	11.0
1244.082275	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229627
PEPMASS=400.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=OXMETIDINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(CSCCNc2ncc(Cc3cc4c(cc3)OCO4)c(=O)[nH]2)nc[nH]1
INCHI=InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)
INCHIAUX=YTBDPHYVGACIPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229627
SCANS=18144
32.29694	111.0
34.523529	127.0
41.038624	109.0
42.034122	648.0
49.599621	130.0
54.024601	89.0
54.033913	3442.674316
55.018578	627.0
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57.087921	77.0
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61.010639	3753.017334
63.005852	113.0
68.019958	155.0
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69.04451	111.0
74.056259	91.0
77.038918	96.0
78.849808	137.0
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81.043457	120.0
82.014709	94.0
82.028809	7088.0
83.059174	105.0
85.856361	57.0
87.01429	60.0
87.364792	47.0
88.022224	181.0
91.262329	81.0
94.897301	60.0
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95.02433	98.0
95.060654	103626.0
95.072029	1383.0
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95.74527	49.0
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95.823662	49.0
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95.991318	61.0
96.057365	786.046021
96.08213	47.0
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100.039131	416.0
100.345131	53.0
103.032318	255.0
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105.035202	110.0
110.021759	102.0
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113.876945	55.0
115.031136	714.0
120.18161	125.0
120.8834	105.0
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123.055046	91.0
124.043137	132.0
124.050652	21179.0
124.059021	272.585907
124.065636	190.414093
125.047478	202.0
125.066795	48.0
126.066444	69.0
129.010681	683.386536
129.017319	213.613434
135.044189	3482.0
149.057785	49.0
150.066284	994.641418
155.064087	320.0
167.026443	658.0
184.054123	14797.0
184.068466	121.0
186.049133	278.0
187.652557	49.0
196.05217	155.0
201.086288	82.0
214.004486	81.0
244.107376	110.0
246.087311	3410.513916
246.352905	47.0
247.078186	93.0
247.097809	152.765045
258.085358	78.0
272.098328	316.977539
278.062012	217.0
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290.069183	88.0
304.079224	250.0
305.835236	98.0
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306.013794	65.0
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306.090729	12491.5625
306.110748	98.0
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309.148438	47.0
400.147614	76.0
1158.971802	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229628
PEPMASS=513.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PU-H71 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)NCCCn1c(Sc2c(I)cc3OCOc3c2)nc2c(N)ncnc21
INCHI=InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
INCHIAUX=SUPVGFZUWFMATN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229628
SCANS=18145
58.065243	1072.869507
72.081306	319.132935
92.024582	831.802124
94.051514	98.491257
98.098091	140.54451
100.112328	5505.90625
103.052452	181.462784
119.035065	175.439362
120.04248	123.828194
120.056679	108.194519
121.064667	308.744354
131.049286	677.574951
135.044434	148.682846
136.062531	220.128845
146.047424	513.390259
147.066101	690.320984
148.074188	1168.823364
151.992264	871.721069
160.051697	80.035263
160.060364	184.192261
163.085373	77.990128
168.034927	136.931458
174.077484	7670.73291
175.075012	164.023285
175.088882	49.932919
176.09343	73.950562
176.103394	74.339935
190.095276	36.951275
191.101151	117.133377
206.048615	423.180389
206.123535	55.633663
233.151642	569.829163
278.895142	173.833405
286.040741	275.942993
287.046906	723.035706
288.043182	49.239513
294.099579	667.058105
299.073395	29.234804
312.056671	104.907135
326.072479	677.308411
327.082489	54.905849
413.952728	1029.552734
425.986206	143.406494
453.799042	32.062634
453.983307	39871.515625
454.008606	137.951752
454.134155	13.841245
454.623535	20.875559
455.021149	94.086418
455.253906	10.675342
455.397614	27.778742
455.516632	48.295551
455.622589	11.888184
455.91095	32.096153
456.046143	11.048942
456.803528	56.504864
457.23877	17.119699
471.013794	289.208527
513.056274	2514.205322
513.087036	79.71801
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229629
PEPMASS=290.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Chloropyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
INCHI=InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
INCHIAUX=ICKFFNBDFNZJSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229629
SCANS=18146
27.747137	53.282894
39.024818	14.272394
44.050465	126.361794
56.048939	140.148834
57.05801	150.401367
58.06464	138.972641
63.023304	133.798538
65.038986	137.225616
67.042679	65.725571
70.068382	104.228279
72.080963	2701.736084
72.087715	162.661209
72.984161	84.899323
78.033424	1304.460083
89.0383	2898.280029
91.053223	145.665588
91.215668	20.70101
92.048767	16.289743
93.057358	1668.162598
98.999306	1271.016357
99.006653	124.418297
115.055023	102.651329
119.041718	34.594593
119.06028	21232.236328
119.071762	259.738129
119.819908	20.622795
119.912384	26.910191
120.056824	337.74115
120.08033	91.109879
121.072319	479.080322
124.98912	64.227821
125.015373	42585.550781
125.022766	69.571907
125.028183	298.830597
125.566048	51.583809
125.703255	28.524065
125.982788	23.835268
126.324844	22.922909
127.012115	2416.98999
127.024841	63.196854
210.11232	352.563293
245.083832	18715.634766
245.89978	32.997337
246.047318	21.932161
247.073608	123.381592
247.096848	56.419502
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229630
PEPMASS=352.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Pyrrolifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1
INCHI=InChI=1S/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3
INCHIAUX=XPSOFSIDLMRECY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229630
SCANS=18147
22.698149	19.501381
42.034218	1063.349731
42.037666	101.524719
55.05418	1275.095825
56.049187	593.402893
56.059589	10.082179
57.070065	24.333244
65.03933	119.340164
67.054779	156.916855
70.06488	219.165802
78.040237	29.592474
78.419449	66.79184
84.017097	103.559387
84.041916	33.246147
84.052307	86.060341
84.08107	104802.078125
84.091904	2476.760742
84.121964	23.723969
84.159599	38.834763
84.201653	16.134771
84.324623	21.432438
84.340881	31.755201
84.346626	318.475952
84.352371	286.123627
84.358192	11.406247
84.660957	15.57408
84.765816	10.238669
84.777046	12.039762
84.799324	14.413074
84.825699	44.133862
84.88018	12.571853
84.940872	24.856499
84.956482	19.435165
85.077568	398.751709
85.365181	13.303991
85.834991	29.731588
86.049362	16.98299
91.054306	3732.44873
91.066498	120.834892
91.825874	11.855715
103.053505	237.103043
103.061455	86.990067
105.032608	58.4291
105.069878	605.197266
110.095566	163.176147
112.114243	149.872482
115.052742	95.440727
117.067825	144.171814
127.054962	133.494568
128.061676	1277.799072
129.312424	15.605903
143.08577	1545.499146
165.07106	33.960186
166.077621	59.696255
179.087067	134.646942
181.101074	164.440598
292.206421	273.537201
293.20752	143.847748
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229631
PEPMASS=362.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SERAZAPINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)c1c2C3CN(C)CCN3c3ccccc3Cn2c2ccccc12
INCHI=InChI=1S/C22H23N3O2/c1-23-11-12-24-17-9-5-3-7-15(17)13-25-18-10-6-4-8-16(18)20(22(26)27-2)21(25)19(24)14-23/h3-10,19H,11-14H2,1-2H3
INCHIAUX=WPGUWABWNUSPMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229631
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229631
SCANS=18148
42.034325	426.204376
44.04995	210.506958
56.049984	376.446014
58.065109	2062.591309
65.038757	51.580036
70.064857	334.874664
72.081009	396.20285
74.060898	51.904354
82.065651	133.466278
83.061394	73.004753
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103.05381	100.885742
105.068962	47.348354
106.066483	127.677353
106.077606	13.670279
115.053749	342.624084
116.071114	81.534279
117.057365	470.82132
117.069435	690.073608
118.064873	1344.812744
118.077713	104.934227
120.081436	85.969719
127.054306	93.512283
128.048294	186.568954
129.069595	185.100677
130.064926	1918.459473
132.081619	956.050293
142.063782	116.849586
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144.080872	4924.82666
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146.097	205.069229
154.06636	540.888733
156.044876	107.056122
156.080353	549.366577
156.088043	130.742111
158.060226	893.873535
158.088486	99.845055
158.095856	399.832367
158.104156	57.057343
169.074127	290.371124
170.060455	330.541473
170.094849	166.6875
170.101578	74.032997
171.092712	376.930176
172.073273	23.096638
173.107178	3539.748291
173.117767	40.716
182.061462	124.77124
183.091461	52.856468
184.100739	103.063805
185.107529	1203.515991
187.123367	1640.184204
188.070175	46.011745
192.083694	43.202019
196.098145	33.578804
199.083038	68.700844
201.103348	172.806015
213.100189	51.955898
218.09729	68.725182
225.102142	141.405594
230.093613	40.483089
231.08699	37.561844
231.093185	74.01268
233.08432	29.238523
244.101303	80.713554
245.108582	333.468964
246.124344	28.271141
255.092194	106.819275
256.100403	138.378891
259.085632	197.497803
259.126953	124.05368
269.106354	39.448837
269.111969	143.276138
271.083954	83.599655
271.123383	615.964417
273.103088	1182.825806
274.133026	81.076408
281.106537	85.588837
285.139771	50.359413
286.133759	458.72464
287.117584	442.471588
298.133362	153.849503
299.118011	911.14856
300.149567	160.103348
301.137573	68.188126
301.157104	4854.694336
301.175812	116.746544
301.194336	44.538658
302.126984	229.31749
305.129425	224.341949
312.15213	160.776016
314.128235	111.101402
315.134857	663.824524
328.145752	91.958046
330.149658	40.300003
330.159912	3272.335449
330.178345	49.365208
331.15451	49.402061
348.171356	15.89337
362.185608	1029.821411
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229632
PEPMASS=295.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trimipramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
INCHI=InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
INCHIAUX=ZSCDBOWYZJWBIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229632
SCANS=18149
42.034653	1052.679199
44.049984	280.705292
56.049496	641.177734
56.059635	68.377426
57.06958	91.837326
58.036827	50.386234
58.065311	45177.9375
58.074535	439.682495
58.286129	51.842735
58.290482	33.494247
58.534145	23.760807
58.607574	32.971504
58.673229	14.053521
58.838989	21.422762
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70.065559	482.303131
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77.040031	39.013382
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85.09549	72.485016
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100.112045	18774.244141
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101.106842	64.370293
103.055099	89.567459
117.0569	118.520561
130.06633	96.496498
166.078705	87.969337
167.071579	103.408623
178.078735	71.401863
192.08197	251.967499
193.089294	3183.345215
208.112427	6263.250977
208.134644	39.956928
210.300842	20.074341
248.143372	61.828232
250.159592	544.285034
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229633
PEPMASS=313.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=89592-45-0 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)c1ncc2[nH]c3c(c(OC(C)C)ccc3)c2c1C
INCHI=InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
INCHIAUX=VMDUABMKBUKKPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229633
SCANS=18150
37.007549	47.092831
38.017944	51.670094
39.02375	103.569427
41.038906	270.327393
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240.423035	28.878002
241.022385	13.005391
257.128357	3892.429199
267.111084	1882.655029
268.117035	220.342728
268.124176	61.70591
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229634
PEPMASS=409.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PD163376 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC1C(C(O)CNCc2ccccn2)OC2OC(C)(C)OC21
INCHI=InChI=1S/C22H36N2O5/c1-4-5-6-7-10-13-26-19-18(27-21-20(19)28-22(2,3)29-21)17(25)15-23-14-16-11-8-9-12-24-16/h8-9,11-12,17-21,23,25H,4-7,10,13-15H2,1-3H3
INCHIAUX=WNOSCAVYFAJTRP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229634
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229634
SCANS=18151
41.039009	179.675247
43.017868	111.772202
53.039227	67.9944
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59.036186	86.825989
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104.0476	77.329445
106.065277	1118.510742
107.060242	441.768555
109.028389	456.4823
109.075554	547.715088
110.060013	1632.772339
112.040779	93.33699
114.054108	77.92971
117.05761	66.885155
118.064453	377.015564
120.080612	205.049835
121.063644	71.914032
121.07589	8141.822754
121.995117	21.040169
122.061386	136.179688
123.043678	135.570023
124.038414	382.930847
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130.064865	501.162384
132.04541	152.498474
132.065445	68.802353
132.082306	52.000446
133.077148	597.762573
134.059494	462.488831
135.082291	47.464756
135.091873	1629.708374
142.050125	143.772095
145.077927	128.346832
146.058701	87.888191
147.091858	696.915405
151.086792	1800.50354
154.066742	223.468842
158.060516	239.232681
158.085403	175.115646
159.09259	717.157227
161.070999	424.269226
161.108582	170.728241
163.086182	404.524384
165.104828	48.518822
170.081528	74.170517
171.092041	1041.814453
172.076035	62.054287
175.086914	2085.177246
175.11792	73.85836
177.104218	47.718956
187.086746	269.260925
189.102127	207.163956
193.098083	1259.499756
199.086411	1635.513794
201.176788	26.635382
207.113693	65.189354
217.097061	1115.014282
235.105591	576.603516
239.117783	54.531616
241.16748	19.572763
249.192642	80.56945
257.129974	64.513535
275.137756	111.343231
277.193756	32.779278
291.204041	152.93895
315.196228	12.260705
315.210571	84.318703
333.217041	481.912964
351.227722	1213.101074
352.224884	166.906387
391.259766	858.890869
409.270874	1378.028198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229635
PEPMASS=368.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=140890-70-6 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Fc1ccc(C(OCCNCCc2ccccc2)c2ccc(F)cc2)cc1
INCHI=InChI=1S/C23H23F2NO/c24-21-10-6-19(7-11-21)23(20-8-12-22(25)13-9-20)27-17-16-26-15-14-18-4-2-1-3-5-18/h1-13,23,26H,14-17H2
INCHIAUX=TVGRUCPXRHSHGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229635
SCANS=18152
83.029266	94.896576
93.069023	24.53928
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105.068817	129.558578
106.072754	33.413445
133.043976	74.92688
146.051682	70.868439
164.043961	63.080437
164.105896	41.380737
170.053619	605.928894
177.050919	68.014694
182.996902	13.790653
183.043045	28.262419
183.050003	42.999325
183.060791	22519.724609
183.076721	175.797409
183.087952	10.742132
183.144592	22.111647
183.15097	10.460611
183.826462	17.284765
184.074615	68.312126
184.082352	64.263855
184.52977	11.881791
188.042877	466.945984
201.051102	4255.837891
201.063187	87.786438
201.068192	45.465973
202.045807	34.846691
202.065231	220.16011
202.844009	10.382411
202.964401	19.555737
203.004684	19.018803
203.015411	45.311359
203.049713	98.677452
203.067001	66726.023438
203.083893	814.962646
203.178574	37.318848
203.191345	30.604046
203.199417	27.334478
203.30101	12.9912
203.479691	24.921152
203.487808	35.610901
203.740875	14.082383
203.786835	11.181993
203.811325	21.848051
203.847717	12.769921
203.870636	11.748152
203.892715	15.186154
203.959656	14.728725
203.97052	15.961228
203.993851	11.208075
204.018951	13.197344
204.231567	14.582026
204.290573	11.668345
204.423508	12.654009
204.718643	14.437316
204.732971	22.047808
204.778702	12.342678
205.040955	10.119917
205.079193	16.781143
205.183502	19.438875
205.341248	11.108576
211.068207	91.766441
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229636
PEPMASS=459.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AM-36 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)c1cc(CN2CCN(CC(O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O
INCHI=InChI=1S/C27H39ClN2O2/c1-26(2,3)22-15-19(16-23(25(22)32)27(4,5)6)17-29-11-13-30(14-12-29)18-24(31)20-7-9-21(28)10-8-20/h7-10,15-16,24,31-32H,11-14,17-18H2,1-6H3
INCHIAUX=ZGSFWANJADAZQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229636
SCANS=18153
41.037621	62.672043
43.018036	177.844391
48.549664	21.812983
55.017296	80.335136
55.054592	145.931747
56.049969	216.836121
57.070389	116.677345
58.065506	53.679142
67.053894	168.920303
69.069931	262.236603
79.055931	235.927475
81.070015	430.497314
81.076088	93.215469
83.049324	217.688324
83.060699	161.001328
83.086082	97.820999
84.068176	184.555725
91.053841	139.333054
93.07032	237.086761
95.048737	142.977036
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96.052879	41.106327
97.064491	97.682281
97.076874	62.785809
98.083305	125.793282
103.054733	215.019745
105.069847	643.850342
105.075523	84.369995
107.085487	459.253754
109.06292	70.039497
115.053467	124.917213
117.069244	74.438774
119.084991	1198.606567
119.093605	65.682404
121.10099	1857.473755
121.114906	23.873613
123.081131	349.693359
130.06543	69.275871
131.084793	167.295425
132.090988	43.929646
133.100845	923.743103
135.080841	198.379471
135.118362	248.919052
139.030807	706.935242
141.028961	111.996231
141.068497	32.963383
143.089615	98.734138
145.087921	107.122223
145.103134	59.795174
146.10614	18.262934
146.110504	69.740486
147.080811	199.642593
147.118622	371.691772
149.096771	70.270706
151.031006	72.317513
156.09436	50.342346
160.124512	192.204041
161.094482	263.755402
161.132446	841.797852
161.140808	111.759399
163.114212	251.775513
168.058578	132.876404
170.10643	76.798958
175.146301	404.545532
185.133911	163.582184
187.1147	67.826775
188.118118	267.880219
194.071289	74.870369
203.143021	5561.930664
204.15416	115.230904
204.283234	17.553677
218.068619	10.586548
219.073822	27.516949
219.161682	77.997787
219.174728	40066.179688
219.185638	61.434307
219.192657	201.646317
219.201416	71.406372
219.209641	50.72591
219.603104	31.289076
219.74202	10.110683
220.050201	21.595949
220.272354	17.003187
220.403214	12.200789
220.440063	14.822403
220.710739	25.784599
221.015594	12.769958
221.693451	17.149626
223.099243	2590.361816
224.097717	176.024429
225.096817	326.16925
241.110748	1514.704712
243.103989	154.710724
243.11293	227.996902
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229637
PEPMASS=340.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=76988-39-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Clc1cc2c(cc1)-c1ncncc1CN=C2c1ccccc1Cl
INCHI=InChI=1S/C18H11Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10H,9H2
INCHIAUX=CLYXKIKVKJZIOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229637
SCANS=18154
39.023418	87.58432
43.017258	16.347223
64.020134	52.429474
66.033897	155.964737
77.038605	103.606277
92.038185	63.07819
95.085579	37.189774
102.034004	486.201782
109.97757	12.056752
120.045731	89.966537
123.082153	15.627708
125.014862	754.21228
127.013069	60.143761
130.039841	563.671997
137.094437	15.061054
138.010452	1193.522583
138.014893	18.276358
140.007629	112.713509
140.049469	122.435234
149.01387	178.511368
163.005447	132.433304
165.044998	201.553391
168.068253	302.908478
174.010056	878.157715
176.026215	58.276089
192.054657	95.237602
193.063522	804.730896
201.020721	830.248718
203.038635	67.089096
215.070648	66.341843
228.032166	1135.333862
230.05069	33.87521
242.083939	114.017937
251.047043	107.746513
251.05542	23.127722
268.08374	41.904278
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275.015289	115.301819
277.053406	256.638306
278.060181	265.442078
284.003418	98.368576
286.002472	15.530293
286.018524	222.344757
287.038422	42.592552
288.044312	75.806458
303.054199	35.82156
304.063049	1143.296143
305.079529	32.710827
306.056946	52.508072
307.070343	123.238258
311.012726	351.857117
313.028107	496.97287
315.027435	147.15065
323.007904	125.736115
323.014862	51.075504
339.032776	29.529726
339.664917	15.220797
340.024109	48.181473
340.040161	12149.881836
340.062073	89.289345
340.384888	18.567663
341.01181	49.794449
341.030365	27.232513
341.19043	20.975136
341.824646	24.776627
342.025879	122.239403
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229638
PEPMASS=462.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Piroxicam cinnamate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C=Cc2ccccc2)c2ccccc2S1(=O)=O
INCHI=InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)
INCHIAUX=GPUVGQIASQNZET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229638
SCANS=18155
77.039642	209.0
78.03466	145.0
79.054955	139.0
85.400017	11.0
91.055397	121.0
95.060394	241.0
103.013649	122.0
103.053963	2026.46521
103.575531	43.0
104.267197	39.0
121.040176	378.0
131.049072	2662.905762
131.062408	210.0
132.081116	105.0
155.50174	11.0
217.263306	11.0
268.142883	88.0
285.536987	11.0
403.415436	11.0
422.384094	11.0
432.854858	11.0
823.521667	11.0
1077.350098	11.0
1256.294922	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229639
PEPMASS=445.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=doxycycline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1c2c(C(O)=C3C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4C(O)C31)c(O)ccc2
INCHI=InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)
INCHIAUX=SGKRLCUYIXIAHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229639
SCANS=18156
98.060081	324.301514
411.117432	93.741241
428.132568	252.819763
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229640
PEPMASS=445.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sanclomycine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(cccc4O)C(C)(O)C3CC12
INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)
INCHIAUX=NWXMGUDVXFXRIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229640
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229640
SCANS=18157
46.065323	155.242096
70.06572	167.417175
71.036041	90.910934
86.059669	884.472961
98.060257	3885.582275
126.054733	758.452576
154.049652	2121.806885
201.057343	55.810516
224.079453	30.192354
226.061874	193.953476
239.071152	108.728653
241.086166	181.983963
242.0578	74.724388
252.039963	61.38649
257.078369	255.373489
267.065826	145.755936
269.080872	781.416504
291.066284	17.200111
293.082733	192.852066
297.070068	152.473099
319.061707	120.872345
321.075043	382.337799
337.070435	919.380737
349.068787	262.952209
365.065887	515.95929
392.11264	346.708923
410.123627	2441.320557
411.137939	107.599991
428.13446	85.201828
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229641
PEPMASS=325.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safinamide [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O
INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)
INCHIAUX=NEMGRZFTLSKBAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229641
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229641
SCANS=18158
43.018555	104.483391
80.023636	38.712601
80.948578	33.71244
111.080856	25.554625
119.087326	32.159855
129.06842	14.962441
251.126114	20.438599
325.155945	18.163523
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229642
PEPMASS=303.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Safinamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NCc1ccc(OCc2cc(F)ccc2)cc1)C(N)=O
INCHI=InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)
INCHIAUX=NEMGRZFTLSKBAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229642
SCANS=18159
56.436966	87.337646
57.013351	320.113342
59.028774	311.700653
63.023205	182.588608
83.02916	8212.475586
83.041512	177.911957
89.038559	1294.021362
108.989441	257.487091
109.007744	79.316689
109.017189	214.973923
109.025398	89.940102
109.031059	217.832458
109.035286	166.3992
109.045204	192684.8125
109.05764	5210.95166
109.133049	90.400116
109.330009	61.363792
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109.347603	455.316925
109.35437	352.111115
109.576385	29.624281
109.609795	31.600075
109.624596	39.870171
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109.792885	45.581997
109.807472	55.113514
109.815948	49.931549
109.84465	47.919273
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110.028343	124.755997
110.102493	26.425652
110.25367	41.61322
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110.457817	21.288763
110.519127	24.468483
110.580223	18.405489
110.654556	33.732494
110.74324	22.910999
187.090805	160.447098
215.088058	921.570251
225.380386	15.127242
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229643
PEPMASS=369.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ARILDONE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DIXRMZGIJNJUGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229643
SCANS=18160
38.963703	26.84482
61.010441	23.475937
80.948578	11.789821
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107.085403	32.914425
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237.106628	20.498487
251.12114	11.396498
310.172302	21.480623
369.190552	21.230198
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229644
PEPMASS=548.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00016229644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229644
SCANS=18161
122.057899	79.120316
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277.104858	26.997959
320.152618	19.330385
473.159973	142.039032
520.204102	150.602875
548.230774	6302.687988
548.264038	13.624555
548.275024	46.763569
548.293335	22.216717
550.242065	19.443459
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229645
PEPMASS=564.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229645
SCANS=18162
38.963703	114.301399
57.032978	27.483103
111.045418	18.454695
121.067749	22.971218
179.041214	26.384453
307.149567	30.217035
313.160034	12.48838
564.190063	37.418747
564.205566	89.56292
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229646
PEPMASS=526.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL48508 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCOC(=O)C1(Cc2cscn2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1
INCHI=InChI=1S/C27H35N5O4S/c1-4-36-25(35)27(13-19-15-37-17-30-19)10-7-11-32(16-27)23(33)22(31-24(34)26(2,3)28)12-18-14-29-21-9-6-5-8-20(18)21/h5-6,8-9,14-15,17,22,29H,4,7,10-13,16,28H2,1-3H3,(H,31,34)
INCHIAUX=OBEWNICYLBRJEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229646
SCANS=18163
41.038074	47.168118
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58.065262	5805.586914
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70.065224	111.630493
82.06588	436.475555
85.076157	1409.469238
85.086548	35.452583
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89.742912	24.7616
96.080223	234.552841
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99.045006	37.460201
99.065102	11.421556
112.9142	15.032934
113.056839	42.297668
113.071053	6252.159668
113.082253	66.882149
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144.079453	41.077873
152.053024	1244.787476
153.04866	234.988861
153.063202	21.062286
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160.072418	14.948635
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166.030624	50.791912
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170.060043	319.5224
181.07962	7839.94873
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183.075165	274.468323
184.112457	117.491035
187.086075	143.138443
191.060028	22.832701
199.123108	104.008301
208.917786	33.846046
209.074554	7945.819336
209.086395	92.116585
209.094437	109.462746
210.217239	15.99345
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226.090561	27.11124
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244.144577	1337.148682
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255.11615	16762.716797
255.1306	30.554497
255.138351	33.219162
256.12915	42.318436
256.143677	10.192546
256.25589	10.248682
257.110657	539.733276
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272.137634	264.430054
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310.122223	82.084137
323.144043	22.429934
332.448029	24.390247
396.157013	13.988649
424.168365	92.246796
441.198914	94.160088
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229647
PEPMASS=380.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD1208 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1
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INCHIAUX=MCUJKPPARUPFJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229647
SCANS=18164
43.016838	82.624191
73.066154	70.876633
218.09671	292.543732
246.127686	1631.742676
363.116272	936.99353
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229648
PEPMASS=574.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
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INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229648
SCANS=18165
458.263641	61.193611
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500.307007	70.331711
556.373596	591.546875
574.38324	6406.269531
574.433044	34.551762
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229649
PEPMASS=552.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aliskiren [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COCCCOc1c(OC)ccc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)c1
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INCHIAUX=UXOWGYHJODZGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229649
SCANS=18166
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229650
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RCLXAPJEFHPYEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229650
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201.091324	584.433411
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248.143372	53.387405
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229651
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Tidembersat [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1cc2c(cc1)OC(C)(C)C(O)C2NC(=O)c1cc(F)cc(F)c1
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INCHIAUX=NWHCDESSIHFNIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229651
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141.014633	267.467529
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149.059845	256.484833
159.079071	83.211769
161.060043	479.790588
163.076233	38.219387
177.090912	3084.798584
177.117691	34.326992
201.088623	26.321457
201.094681	130.812515
219.101013	166.267532
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229652
PEPMASS=429.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Balipodect [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KVHRYLNQDWXAGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229652
SCANS=18169
43.019535	55.45055
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336.091309	11.70187
343.122955	181.266815
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350.127808	39.286007
358.133606	77.15168
385.166046	43.987389
386.12735	403.059479
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402.137482	746.954041
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411.136658	33.025326
412.119995	79.486832
429.147247	17737.904297
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429.408936	14.337102
430.321869	11.629786
431.026917	18.429609
431.142273	81.540558
431.157104	56.640434
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229653
PEPMASS=386.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Isoxsuprine-monoester-1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(COc1ccccc1)NC(C)C(O)c1ccc(OC(=O)C(C)(C)C)cc1
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INCHIAUX=QAYOFBVPJIPEAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229653
SCANS=18170
39.023609	176.341888
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55.017826	47.118855
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152.105911	166.277313
158.074203	154.310425
162.090378	33.496132
173.09436	136.669937
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190.123611	698.572144
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233.141098	365.425751
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260.164429	98.259995
274.172974	141.441345
274.181244	489.240265
284.163269	192.33252
284.171814	31.322727
368.222443	4903.492676
368.247528	66.613716
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229654
PEPMASS=368.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=SCHEMBL9923868 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCOc2c1c(Oc1ncc(N3C(=O)NC(C)(C)C3=O)cc1)ccc2
INCHI=InChI=1S/C20H21N3O4/c1-12-9-10-26-14-5-4-6-15(17(12)14)27-16-8-7-13(11-21-16)23-18(24)20(2,3)22-19(23)25/h4-8,11-12H,9-10H2,1-3H3,(H,22,25)
INCHIAUX=FEABXCREHFVJCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229654
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229654
SCANS=18171
43.017872	148.812531
51.023918	301.890747
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58.065155	1062.922974
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326.115112	1030.687744
340.12973	1180.103394
368.1604	26829.109375
370.10376	29.980896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229655
PEPMASS=380.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=[2-[(4-chlorophenyl)sulfonylaminomethyl)indan-5-yl]acetic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)Cc1cc2c(cc1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2
INCHI=InChI=1S/C18H18ClNO4S/c19-16-3-5-17(6-4-16)25(23,24)20-11-13-8-14-2-1-12(10-18(21)22)7-15(14)9-13/h1-7,13,20H,8-11H2,(H,21,22)
INCHIAUX=PNAKMOCXPDQBOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229655
SCANS=18172
79.021439	22.201591
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111.043869	14.207144
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334.073059	12.965591
379.173767	30.736902
381.18692	30.919514
381.198792	29.761793
381.206146	10.404812
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229656
PEPMASS=408.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mixanpril [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O
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INCHIAUX=GKYIONYOYVKKQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229656
SCANS=18173
105.032608	45.865879
105.071251	54.896343
337.088196	184.597641
408.128265	77.794914
408.139618	42.796371
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229657
PEPMASS=386.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mixanpril [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(NC(=O)C(CSC(=O)c1ccccc1)C(C)c1ccccc1)C(=O)O
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INCHIAUX=GKYIONYOYVKKQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229657
SCANS=18174
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159.080124	494.161896
193.06842	142.729782
202.121033	34.388714
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229658
PEPMASS=557.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dronedarone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCc1c(C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)c2c(ccc(NS(C)(=O)=O)c2)o1
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INCHIAUX=ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229658
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557.332397	10806.416016
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557.992065	110.05751
558.006348	556.484192
558.268677	202.473022
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229659
PEPMASS=532.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+H]+
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INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229659
SCANS=18176
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313.130432	230.76503
314.114899	170.523209
321.086487	588.367188
369.12326	83.416985
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229660
PEPMASS=554.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-[[2-(2-benzoyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-2-oxoethyl]carbamoylamino]benzoic acid [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LROWLFSPDIVWSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229660
SCANS=18177
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335.09964	1728.586792
361.080811	322.705139
436.130249	113.668694
498.127472	8864.522461
499.180084	60.722961
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229661
PEPMASS=355.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Yohimbine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229661
SCANS=18178
44.049999	687.098694
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113.058311	92.753021
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144.360504	24.515554
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147.100342	108.522934
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156.082169	109.288399
157.089432	253.252762
158.097046	532.678101
162.09201	474.07077
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180.100403	726.994995
192.100037	70.817192
194.119812	1097.671875
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206.115341	202.873779
210.092407	44.96751
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212.12822	7806.189941
220.111252	121.559242
224.128235	1659.828735
234.127151	100.731659
242.932037	47.998447
246.126541	96.606544
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260.1427	362.612213
266.154694	163.3349
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294.144562	432.232941
306.148773	232.865875
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312.158936	205.129486
326.17453	712.632751
338.173859	169.268005
338.181427	140.091721
355.200714	7762.133789
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229662
PEPMASS=407.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1
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INCHIAUX=ZXKUTOMRBVXFKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229662
SCANS=18179
41.038532	218.366455
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81.070213	1995.910034
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84.061867	18.051516
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96.080353	147.989792
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100.040359	360.347565
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141.102005	3025.28833
141.109436	99.422112
142.086105	16702.130859
142.097961	88.540192
142.913818	42.05674
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155.116592	160.990143
167.121292	110.666634
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207.149841	490.716949
224.175659	20088.355469
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225.916763	17.120979
226.27449	28.329321
236.175812	2891.221436
321.264587	28.480856
321.27713	43.568939
365.256104	90.713852
366.257782	45.615238
407.301941	3176.272705
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229663
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCIPRAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1
INCHI=InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3
INCHIAUX=KSQCNASWXSCJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229663
SCANS=18180
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267.122223	44.673637
284.149689	548.788757
433.233093	6976.744629
434.275482	47.419304
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229664
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=263384-65-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AIJIQCBYMBZLJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229664
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229664
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158.060333	1034.383423
172.076462	285.925018
173.08345	2493.496826
314.085571	96.374962
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229665
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fezolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)CCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
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INCHIAUX=NELSQLPTEWCHQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229665
SCANS=18182
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262.696228	20.683861
263.722015	16.432156
306.197357	55.337631
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229666
PEPMASS=458.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acolbifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2c1ccc(O)c2
INCHI=InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229666
SCANS=18183
39.023396	56.82003
41.038868	527.326843
42.035336	64.068375
43.042473	155.338165
43.056633	83.430801
44.049965	600.390381
55.054272	1160.412842
56.049889	1590.414307
58.065395	724.055542
67.054222	89.293449
68.997238	33.71154
69.069931	3022.530762
70.064842	761.290344
82.065552	78.660561
83.07058	64.435066
83.084572	98.293938
84.080788	9479.837891
84.090569	173.899673
85.088593	3701.595215
85.994553	13.894972
97.088066	111.936607
98.096313	1800.856689
98.11058	52.311596
107.049492	171.477386
110.097565	212.113983
112.111938	24435.634766
112.121437	183.925903
112.691216	22.500334
123.045692	168.611801
133.063629	114.321495
206.15274	53.589878
235.076523	71.983284
237.090271	101.593666
239.069672	34.313263
251.102905	32.510105
252.081268	35.930668
253.085739	1248.415527
263.105438	84.934395
266.091766	65.344727
279.102356	138.247147
331.094635	376.298737
345.111816	127.747986
373.143158	366.075775
458.233063	8872.550781
458.26709	35.66544
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229667
PEPMASS=419.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Aticaprant [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3c(F)cc(C(N)=O)cc3)cc2)c1
INCHI=InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)
INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229667
SCANS=18184
77.041336	113.0
90.046165	132.0
90.050636	85.0
93.012192	89.0
97.743782	11.0
107.046646	211.0
107.085648	119.0
121.007195	41.0
130.819992	11.0
141.067535	103.0
152.061462	118.0
157.097351	102.0
167.07193	105.0
171.058136	102.0
172.07135	193.0
173.093658	53.0
174.128357	110.0
182.534027	11.0
183.059692	150.0
187.077438	79.0
201.053925	81.0
201.136322	67.0
202.072937	123.0
243.902527	87.0
244.003098	50.0
244.076279	4663.38623
244.135605	31.0
244.842865	22.0
245.054276	45.0
245.346939	24.0
245.905701	11.0
246.20134	11.0
310.800842	11.0
532.40155	11.0
654.74762	11.0
730.833008	20.0
799.511475	11.0
902.970154	11.0
1160.862915	11.0
1241.257202	11.0
1255.374146	11.0
1265.410767	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229668
PEPMASS=490.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-214662 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1cc2c(cc1)N(Cc1cnc[nH]1)CC(Cc1ccccc1)N(S(=O)(=O)c1cccs1)C2
INCHI=InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)
INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229668
SCANS=18185
54.033638	369.269714
81.035088	68.302734
81.04464	22910.527344
81.054771	109.135468
82.041542	302.009308
91.05439	1355.920898
103.052841	44.965809
104.060425	25.145294
117.068909	284.946472
120.0812	73.682274
121.083481	39.809898
130.064987	376.17688
131.059326	155.303772
132.080856	30.314018
143.059677	100.520676
146.956909	128.049286
155.062592	66.680405
169.075485	48.986755
171.079956	105.051216
171.092743	30.489235
172.086761	207.252563
211.034622	28.346567
213.049576	83.479988
213.113159	58.67638
223.099075	62.570992
225.050705	90.517929
226.995438	58.533329
235.096329	46.59721
247.124588	377.049011
252.124771	90.747505
261.126373	42.294998
262.133789	209.013367
262.14389	28.08457
263.141174	674.396118
292.049286	95.305305
325.149658	47.220829
326.151947	60.296917
342.173248	18.427074
343.176025	30.902365
343.183594	114.879135
410.096222	114.982857
410.111969	47.079369
490.138275	112.570015
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229669
PEPMASS=308.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benztropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
INCHIAUX=GIJXKZJWITVLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229669
SCANS=18186
39.023758	22.045031
41.038479	30.888769
42.034771	184.669571
44.049381	19.949268
55.054485	33.425274
56.050159	184.425568
57.057125	384.903107
58.065075	939.90033
67.054337	380.979706
68.050224	41.37265
69.069557	141.699478
70.065399	323.338684
77.039474	65.106628
79.054596	75.340988
81.069786	49.146282
82.064835	333.380432
86.059952	1312.388428
86.911751	14.868781
91.054382	323.872314
93.069626	308.260162
93.074303	26.670261
96.080643	49.119587
98.096313	1793.019287
99.092209	46.723858
108.080513	109.305183
115.054848	95.311539
124.112198	113.935249
126.093498	58.256332
128.062759	134.144653
140.107208	1238.890137
140.113464	47.258339
141.069489	264.309082
142.122833	2448.171875
142.13089	54.990662
151.054459	277.90332
152.06192	4878.01123
165.069397	3493.259033
166.087082	60.174026
167.02626	13.097322
167.055679	21.094967
167.085602	22593.251953
167.09462	65.647568
167.100357	63.774349
167.11116	25.333467
167.699814	24.173628
167.918823	14.912374
168.097382	132.391464
168.259598	27.802612
308.201172	9273.148438
308.221375	34.508587
308.231873	36.595116
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229670
PEPMASS=376.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethyl SCH 442416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
INCHI=InChI=1S/C19H17N7O2/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-28-15)11-21-25(17)9-1-3-12-5-7-13(27)8-6-12/h2,4-8,10-11,27H,1,3,9H2,(H2,20,23)
INCHIAUX=AXDUXMMFIPBLRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229670
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229670
SCANS=18187
43.029045	56.241085
81.044022	122.529243
82.028252	58.349834
94.028297	63.471878
107.049049	1081.412842
109.040253	191.411209
109.971466	15.53573
134.045425	130.635757
135.079971	61.798599
152.058029	34.285393
161.058044	244.798874
214.081345	77.949745
242.06897	33.248657
242.077988	687.177856
376.151703	2086.858887
377.149719	34.459248
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229671
PEPMASS=395.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Sivifene [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
INCHI=InChI=1S/C19H14N4O6/c24-15-6-1-12(2-7-15)19(13-3-8-16(25)9-4-13)21-20-17-10-5-14(22(26)27)11-18(17)23(28)29/h1-11,20,24-25H
INCHIAUX=YOQPCWIXYUNEET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229671
SCANS=18188
22.162422	11.0
45.03302	132.0
65.038841	357.0
93.034912	95.0
94.711823	11.0
140.469376	11.0
166.070572	13.0
201.176422	11.0
212.072342	205.0
280.163177	11.0
359.225281	77.0
397.210693	11.0
595.147461	11.0
637.168335	11.0
1205.157837	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229672
PEPMASS=388.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1
INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229672
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229672
SCANS=18189
38.003056	50.003902
38.015553	73.276718
39.023266	927.313477
41.03899	1756.657104
43.054756	3265.432861
44.049465	284.058136
45.03302	114.332809
68.050018	183.43956
70.028534	92.575783
70.065613	1660.382935
71.049141	27044.669922
71.059387	319.986816
72.04467	1551.947266
81.033028	102.602982
83.060852	115.632599
87.092384	266.907715
94.065506	85.301201
97.065048	185.16507
98.060577	933.503357
112.074753	67.747147
142.086487	2146.877441
147.056473	100.332069
168.101486	470.830505
174.092102	111.886253
177.076935	181.515945
179.080841	90.227669
185.130829	118.58815
186.088409	379.598541
191.080124	68.593346
202.084595	165.451035
203.092834	347.847076
204.076797	216.706757
205.075058	55.328602
206.080887	175.268311
207.082535	131.834885
217.070328	229.79187
220.094559	126.03093
221.103836	4507.599121
221.11322	193.563507
222.086609	63.548199
231.088669	964.028625
232.094482	990.135315
243.091263	81.015526
243.722092	58.293449
245.104309	527.193054
245.12558	119.771309
247.118866	16235.525391
247.250229	27.5261
248.433121	24.647503
248.780869	49.267708
249.492706	15.432331
259.123138	156.534927
264.144623	99.173172
271.11673	83.621178
273.134949	1289.773315
287.141846	140.955627
288.145203	1959.289551
290.161469	37073.4375
290.180542	120.642464
291.152435	202.712326
291.344238	25.94426
291.743805	14.255239
292.158447	53.281837
300.144684	271.150909
316.137939	290.920593
316.146149	77.021362
319.14325	115.864189
342.156433	431.560089
344.170471	114.351006
360.201813	386.572083
370.188324	746.714722
372.165985	592.334656
373.174561	933.091858
387.186096	82.462288
388.198486	45732.03125
388.222931	154.956375
388.382874	27.625488
388.921783	23.605244
389.06427	14.914234
389.535156	20.503471
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229673
PEPMASS=410.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terazosin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1
INCHI=InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229673
SCANS=18190
50.579819	11.0
93.043999	11.0
115.928642	11.0
118.424393	11.0
179.087448	51.0
196.375824	11.0
410.181396	138.490189
542.143433	11.0
592.269592	11.0
645.185791	11.0
664.525513	11.0
762.052856	11.0
950.336792	11.0
1014.281799	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229674
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
INCHI=InChI=1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)
INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229674
SCANS=18191
90.994858	289.878418
94.990211	75.365463
115.054497	14888.174805
116.062073	19413.064453
116.073944	143.226624
116.168968	46.160072
133.064056	297.499664
143.059616	452.041351
145.051819	85.34137
149.013794	178.912231
151.030945	22409.869141
151.049225	113.226616
153.028336	3851.359131
153.044052	64.437767
154.086243	10.522662
162.077835	1771.757446
176.094376	85.477341
192.087936	995.87262
226.046478	429.88681
256.059631	5358.051758
257.05188	106.586334
274.071594	1000.383057
424.094177	890.559814
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229675
PEPMASS=356.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=444287-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)
INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229675
SCANS=18192
39.022697	38.196972
41.039654	351.421906
69.033623	1994.705811
145.026428	43.045944
160.039551	104.110695
162.053772	154.209885
177.067169	315.112061
178.050659	66.046951
271.070465	1013.241272
288.098785	610.405945
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229676
PEPMASS=378.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=444287-44-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)
INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229676
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229676
SCANS=18193
27.386545	11.0
221.799789	11.0
223.099869	92.0
285.371277	11.0
335.368408	11.0
343.423645	11.0
371.630615	11.0
378.105957	166.0
565.905273	11.0
923.206421	11.0
963.532532	11.0
1168.839233	11.0
1199.341675	11.0
1218.125488	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229679
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antiulcer Agent 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1
INCHI=InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
INCHIAUX=KZOFCELNVLSKGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229679
SCANS=18196
149.071304	136.934326
151.075333	88.248459
180.101074	80.831619
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229681
PEPMASS=520.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229681
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229681
SCANS=18198
43.017715	85.48468
43.055096	172.005966
44.049595	152.192917
55.042351	113.409767
56.049656	1202.827759
58.065437	475.032104
69.05732	141.066925
69.060837	70.647247
70.065208	1802.820801
71.073196	241.288025
84.06897	429.24295
84.081337	1086.614014
86.060356	676.575623
87.092583	87.514984
93.045975	85.45636
97.076805	340.948883
99.091606	1640.977783
99.101456	134.622116
111.091881	364.765381
112.07563	4757.129883
112.083786	75.069199
113.107285	7676.225586
141.102783	1415.031738
147.0802	95.321564
155.117966	3822.509277
175.100601	87.751602
233.161316	124.987015
242.135544	30.53426
275.172821	173.488693
281.055481	32.778988
288.202026	98.27906
330.218872	611.958313
356.239166	110.055557
357.222565	55.91626
392.168365	19.907909
395.195618	175.284317
397.260193	99.113838
434.268555	178.389633
435.213928	467.97934
436.204254	22.024794
438.242493	602.410461
452.243988	127.279015
460.247437	409.569275
472.25351	161.030914
477.221375	740.681274
478.253601	8262.844727
479.261627	71.088921
481.14679	30.005281
492.272003	16.838713
493.252899	81.632698
520.263855	11959.355469
520.336609	42.12286
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229682
PEPMASS=558.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3514 [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229682
SCANS=18199
38.963783	141.518967
38.966736	49.544704
558.222412	21.416412
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229683
PEPMASS=533.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defactinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229683
SCANS=18200
394.125824	33.236198
416.091339	59.938034
493.118866	320.504028
493.143677	39.241539
513.113831	22.663763
513.124756	303.590851
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229684
PEPMASS=511.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defactinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229684
SCANS=18201
58.029621	141.070099
94.052773	867.189453
108.056503	52.595108
120.043839	31.012325
120.055382	140.360886
121.062675	453.388214
122.071533	959.179749
145.040466	74.607681
200.053543	83.769066
221.064423	57.932575
235.079941	64.891708
253.070145	241.032318
255.085907	165.583008
281.064484	57.823383
310.088867	21.861385
312.106628	4519.632812
312.117645	211.636169
312.128082	41.169739
353.114716	102.987999
363.158539	55.824478
363.167755	412.037354
371.134247	64.098877
373.124634	403.850555
375.144623	197.961151
391.143097	165.952499
401.121948	242.170456
432.16217	2168.983887
433.170044	43.249104
454.126831	115.127495
480.10553	1656.863037
481.098358	130.079697
491.142487	273.560028
491.1474	62.579311
492.162964	51.369259
511.147156	858.459473
512.142151	68.586952
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229685
PEPMASS=385.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Becanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O
INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229685
SCANS=18202
32.782219	17.95207
38.627308	21.45985
41.038177	56.926216
42.033752	69.284912
43.054806	16.626596
44.049999	669.540894
44.990391	14.014091
45.033932	296.020691
55.054405	1732.137817
56.049374	341.798859
58.065456	350.062592
59.048573	94.719704
70.065094	362.178528
70.459587	25.459412
72.081017	3055.58667
73.06485	675.190979
79.05407	113.306969
81.069885	589.759033
82.06488	169.496811
84.081543	545.235474
86.096809	362.111694
88.075806	780.578735
96.081116	254.668365
98.097008	233.114868
98.100952	76.0756
99.103912	608.54364
100.111862	2143.426758
100.768784	12.052988
107.070602	59.039894
111.104218	155.58049
114.089897	24.582804
114.127579	77.926353
115.098503	407.151581
116.107323	416.156006
117.057823	88.724815
124.112282	103.43956
126.127464	1426.46228
126.141685	15.885515
129.114151	42.911053
132.082291	64.629166
137.00499	108.684441
144.138351	10692.603516
144.151825	46.501919
145.131821	10.384703
226.070786	141.615219
240.085648	139.662292
242.064789	111.738907
250.069412	1165.843018
251.066376	47.311687
252.047424	202.110153
253.048462	18.392929
253.056244	1912.459351
266.063751	133.751038
268.078827	5738.189453
268.086395	16.034931
296.112366	248.50177
338.147766	73.595963
367.186249	97.291527
385.192566	43.402142
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229686
PEPMASS=407.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Becanthone [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O
INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229686
SCANS=18203
109.061928	13.150589
407.177399	320.493622
409.169067	17.534916
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229687
PEPMASS=489.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229687
SCANS=18204
91.053734	235.679047
111.093285	58.894218
112.09951	274.41275
119.081627	27.544466
119.086761	101.693428
191.106857	698.316406
303.206573	699.210938
489.275665	115.474472
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229688
PEPMASS=505.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+K]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229688
SCANS=18205
24.916668	11.0
36.584427	90.0
38.96357	286.0
80.949631	73.0
106.600243	11.0
122.812408	11.0
191.105255	66.0
195.997452	11.0
276.134552	112.0
303.211182	50.0
324.539093	11.0
505.166321	48.0
552.933472	11.0
677.904419	12.0
728.575928	11.0
955.650818	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229689
PEPMASS=467.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
INCHI=InChI=1S/C28H38N2O4/c1-3-25(23-11-7-5-8-12-23)27(31)33-21-19-29-15-17-30(18-16-29)20-22-34-28(32)26(4-2)24-13-9-6-10-14-24/h5-14,25-26H,3-4,15-22H2,1-2H3
INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229689
SCANS=18206
45.03302	66.978287
70.067215	81.251884
73.028595	692.161438
84.080681	286.229553
91.054405	8746.626953
91.067314	132.436066
97.075722	553.16803
100.074379	121.568909
110.084023	89.345161
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112.100357	516.363281
119.037407	30.545179
119.085571	2950.120361
125.108292	107.495331
128.090912	64.479858
139.123489	59.914036
149.062912	146.303925
155.118256	73.972603
157.133881	128.653275
162.066711	137.022797
175.143295	19.448729
191.106888	4462.558105
191.117203	34.994339
234.151855	54.339676
274.168579	256.310028
303.205902	1211.414429
319.203796	73.929367
321.219177	547.672729
467.288239	1303.317749
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229690
PEPMASS=376.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE4 inhibitor intermediate 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1
INCHI=InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3
INCHIAUX=YTFBNFMILWHYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229690
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229690
SCANS=18207
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290.138306	367.809448
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999.093018	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229691
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229691
SCANS=18208
337.329987	106.0
349.245972	11.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229692
PEPMASS=406.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL416411 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229692
SCANS=18209
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404.123199	130.934357
406.137115	22402.359375
406.160828	164.142212
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229693
PEPMASS=407.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propan-2-yl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)OC(=O)N1CCC(C)(N2CCC(N3C(=O)NC4CCCCC43)CC2)CC1
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INCHIAUX=ZXKUTOMRBVXFKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229693
SCANS=18210
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407.302551	5717.819824
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408.337891	16.682163
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229694
PEPMASS=359.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=263384-65-2 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AIJIQCBYMBZLJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229694
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229694
SCANS=18211
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314.08786	208.97937
361.230316	28.859671
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229695
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fezolamine [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NELSQLPTEWCHQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229695
SCANS=18212
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END IONS

BEGIN IONS
TITLE=CCMSLIB00016229696
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=DUYNJNWVGIWJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229696
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107.05072	128.461075
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112.084488	16.06805
112.112114	25055.599609
112.126701	102.188026
113.108009	49.016563
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123.044357	261.946716
131.04924	82.52774
133.065857	127.699631
189.06778	19.524618
208.094055	15.230602
215.069244	117.898361
235.075394	38.744404
253.086884	1772.012329
263.107941	21.633085
279.099304	81.950729
331.097992	167.163788
346.117584	107.596985
373.145081	229.009491
458.215576	281.386932
458.232819	10253.529297
458.255493	54.4007
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229697
PEPMASS=419.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=ZHPMYDSXGRRERG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229697
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229697
SCANS=18214
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244.29039	11.696534
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244.84201	32.864506
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245.952332	11.002327
245.975891	15.679618
246.014404	14.981076
246.089188	27.939116
419.210785	39.306709
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229698
PEPMASS=490.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=BMS-214662 [M+H]+
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INCHIAUX=OLCWFLWEHWLBTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229698
SCANS=18215
54.033665	477.063385
81.044441	36932.023438
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326.15686	111.591705
329.108307	192.610245
410.098907	371.760712
490.133942	123.871193
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229699
PEPMASS=308.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benztropine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
INCHI=InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
INCHIAUX=GIJXKZJWITVLHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229699
SCANS=18216
27.719236	44.059174
41.038868	56.141266
42.034962	120.230507
44.049404	112.070656
56.049835	326.637756
57.057274	703.770996
58.065235	1072.540894
67.054268	499.268921
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309.185852	10.25738
309.215149	92.328796
310.546814	10.882648
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229700
PEPMASS=376.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Desmethyl SCH 442416 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1nc2c(cnn2CCCc2ccc(O)cc2)c2nc(-c3ccco3)nn12
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INCHIAUX=AXDUXMMFIPBLRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229700
SCANS=18217
43.017933	28.901794
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214.082397	92.569603
242.078201	1314.896851
376.153412	2782.662109
376.17572	33.149063
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229701
PEPMASS=467.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Febuverine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(C(=O)OCCN1CCN(CCOC(=O)C(CC)c2ccccc2)CC1)c1ccccc1
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INCHIAUX=XYCYZUNVTJSIML-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229701
SCANS=18218
45.033855	175.540161
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56.049744	139.794418
65.037804	99.007523
68.051048	66.081612
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111.092293	189.545258
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191.106216	7506.071777
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274.169342	535.718201
303.206085	1506.720215
319.196136	162.06427
321.218628	428.522156
467.290649	2344.87793
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229702
PEPMASS=388.199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=terazosin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc2c(N)nc(N3CCN(C(=O)C4CCCO4)CC3)nc2c1
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INCHIAUX=VCKUSRYTPJJLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229702
SCANS=18219
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388.168518	149.858749
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388.780121	14.352438
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389.367401	14.866693
389.447968	50.682922
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389.85675	39.704121
390.030914	16.78931
390.913635	12.635522
390.994354	21.300745
670.810059	54.088108
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229703
PEPMASS=424.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pradefovir [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1c2ncn(CCOCP3(=O)OCCC(c4cc(Cl)ccc4)O3)c2ncn1
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INCHIAUX=GWNHAOBXDGOXRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229703
SCANS=18220
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226.048981	478.430267
256.05954	4199.077148
274.070435	705.580261
425.098907	165.814896
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229704
PEPMASS=355.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Yohimbine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
INCHIAUX=BLGXFZZNTVWLAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229704
SCANS=18221
44.049702	749.918396
53.039188	102.647972
56.050453	580.122375
66.033714	106.829819
67.053818	150.746475
68.049446	188.188461
77.037994	309.722107
79.053062	910.505188
80.04847	368.32785
81.042587	102.355217
81.068703	125.122574
91.054298	1465.765869
94.065086	1285.68457
95.086319	110.744522
96.080215	123.048523
96.085655	97.201668
103.05468	536.622559
104.048988	105.067848
105.069855	781.304321
106.064926	1614.970337
107.05011	87.931015
107.086296	122.720871
111.080185	68.142708
113.059868	274.783356
115.054993	1588.907959
116.049011	113.611519
117.058128	962.775085
117.070068	7177.453125
117.079185	98.540169
119.049347	72.209412
119.085793	69.035316
119.926453	11.684329
127.054092	1704.567505
128.05069	862.038696
129.071487	220.315689
130.065704	1108.464844
130.075607	22.407478
132.081253	269.646118
133.064697	109.91552
134.096161	2909.196533
135.080338	230.458801
136.112671	137.82312
138.091873	206.840668
142.066559	91.86937
143.072769	4591.268066
143.084503	32.605637
143.974487	43.478107
144.06723	53.471912
144.080872	68187.929688
144.096085	270.363098
144.183456	17.332302
144.428513	48.418011
144.436066	33.598305
144.750443	54.465305
144.783081	17.071354
144.874313	18.783251
145.064651	493.002472
146.09613	358.335114
152.107651	109.29512
155.060089	730.457031
157.08812	183.601089
158.096039	697.295349
162.091156	936.479553
163.074951	186.485535
168.079834	266.98999
170.094803	347.114532
177.088623	93.500618
180.101364	1129.833374
181.08931	103.043472
182.095886	247.284698
192.103424	34.180611
194.116714	1564.683594
196.111847	124.352859
198.112518	84.832916
208.112778	100.885269
210.112015	98.282318
212.127518	10596.120117
218.096481	93.872467
224.128036	2025.373413
232.11084	82.540169
248.145279	249.883408
249.148636	84.461067
260.143799	343.587555
262.122131	147.38858
274.121613	132.958176
276.138123	196.64064
277.1427	122.803078
278.152069	207.096634
280.134064	112.60997
294.148163	644.401489
305.167297	120.676674
306.149719	167.145081
307.150421	49.196609
308.16507	610.5578
320.731293	30.690207
326.175079	741.463257
337.190674	304.017975
338.173645	521.698181
355.201965	10368.104492
355.224609	219.635986
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229705
PEPMASS=378.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=444287-44-9 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)
INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229705
SCANS=18222
43.418205	11.0
71.047356	128.0
72.410774	11.0
87.282181	11.0
95.085197	99.0
97.352974	11.0
152.113983	65.0
182.423843	11.0
378.108704	213.0
379.126129	91.0
418.165039	12.0
523.711365	11.0
567.925476	11.0
651.089844	11.0
654.733826	11.0
712.472534	20.0
947.39624	11.0
994.49231	11.0
1023.467041	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229706
PEPMASS=356.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=444287-44-9 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CCC(N2C(=O)c3cccc(CNC(=O)C4CC4)c3C2=O)C(=O)N1
INCHI=InChI=1S/C18H17N3O5/c22-13-7-6-12(16(24)20-13)21-17(25)11-3-1-2-10(14(11)18(21)26)8-19-15(23)9-4-5-9/h1-3,9,12H,4-8H2,(H,19,23)(H,20,22,24)
INCHIAUX=ZBXHNCURDISBRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229706
SCANS=18223
41.039253	521.81073
69.033264	1789.884644
82.028671	115.972466
160.040176	245.908722
162.055023	329.879547
177.06601	415.492279
271.070435	760.268555
289.100433	208.834778
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229708
PEPMASS=358.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Antiulcer Agent 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1c(OC)cc(CCNC(=O)CNc2cccc(C(N)=O)c2)cc1
INCHI=InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
INCHIAUX=KZOFCELNVLSKGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229708
SCANS=18225
67.054138	139.0
79.053154	98.0
90.044624	102.0
91.056442	94.0
93.068253	108.0
97.063393	197.0
99.044762	106.0
104.050865	211.0
105.057442	102.0
107.048485	86.0
107.085861	124.0
109.064774	92.0
109.132034	11.0
111.043594	162.0
113.70076	11.0
127.089241	11.0
132.044693	388.0
134.07193	99.0
142.078781	133.0
148.075256	114.0
149.071564	200.0
165.094574	85.0
166.084885	95.0
167.096436	114.0
173.064865	81.0
176.649445	11.0
198.937363	11.0
240.105988	141.0
268.131866	76.0
295.1409	108.0
296.129272	81.0
306.563019	11.0
341.1492	148.0
418.190735	11.0
539.528809	11.0
979.276062	11.0
1034.793457	11.0
1086.016113	11.0
1115.425049	11.0
1259.719116	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229709
PEPMASS=433.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ENCIPRAZINE [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1
INCHI=InChI=1S/C23H32N2O6/c1-27-20-8-6-5-7-19(20)25-11-9-24(10-12-25)15-17(26)16-31-18-13-21(28-2)23(30-4)22(14-18)29-3/h5-8,13-14,17,26H,9-12,15-16H2,1-4H3
INCHIAUX=KSQCNASWXSCJTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229709
SCANS=18226
27.381733	23.907051
42.034225	574.308899
44.049213	96.579063
56.049301	740.191956
58.065414	399.909363
59.049225	364.400269
65.037491	110.804245
67.053467	76.2528
70.065338	4313.779785
71.073677	233.574692
77.038681	150.997116
82.065422	352.454742
83.059952	61.136681
84.081276	232.876617
86.059952	188.900146
91.053497	406.740051
93.056931	92.009544
93.070488	101.656509
96.082253	149.310837
98.081177	223.301361
100.07589	1402.404907
103.055336	142.832733
106.06562	289.482544
107.04908	149.650848
108.045387	113.670982
108.081223	165.45047
114.09153	1290.564209
117.057899	79.69883
118.066666	619.29425
120.044594	1875.561646
120.669907	24.448128
121.065353	314.61441
122.060486	104.170044
125.059975	189.414124
132.067276	80.950653
132.081329	52.820187
133.052795	191.739563
134.060135	1643.292969
134.066055	42.224026
135.08075	281.012665
136.07579	2435.146729
138.066025	44.920284
145.073471	60.247498
146.083237	301.416016
147.066864	125.750229
148.075165	473.026794
149.058212	95.230698
150.091003	2713.284912
150.108032	44.541546
152.045914	143.138382
159.066498	219.016098
159.091721	149.036484
162.091751	1592.915527
164.107742	197.313873
165.054123	187.355377
169.048767	51.674076
175.087357	333.3992
177.052658	115.457115
177.102921	513.193298
178.062378	154.767868
182.057251	215.351578
184.074692	97.103477
189.102707	393.707214
189.996857	38.76968
190.10965	3726.071533
192.078857	105.929787
195.104477	100.501411
197.081314	524.523071
203.118057	88.729248
205.133148	4471.70166
205.143372	175.277878
208.069702	341.75116
216.124771	18.040352
223.095627	999.35022
231.148514	738.719971
233.162094	298.215363
235.1436	728.456299
241.104843	100.99057
249.16011	5035.501953
249.170654	141.196716
284.148041	415.070374
385.408356	38.290241
433.233887	5209.336914
433.260498	164.636414
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229710
PEPMASS=520.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3514 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229710
SCANS=18227
42.033554	45.062801
43.018211	45.493187
44.049435	441.851776
56.049366	1189.677124
56.095242	58.303291
57.058228	58.263618
58.065025	637.023071
67.053978	142.245758
68.049492	330.025055
70.065315	1843.019409
72.080711	206.26799
80.048172	88.626945
82.065353	161.296829
83.059708	306.680817
84.068283	565.505676
84.081009	939.762085
85.053062	12.741253
86.05999	806.317444
87.090981	93.40229
91.011246	94.36528
94.06488	31.069571
95.060005	89.884972
97.07708	328.385651
99.091568	1749.164429
99.098183	92.766579
109.077415	91.63459
111.091347	333.239655
112.075867	5153.069336
112.086441	52.964184
113.084557	229.270462
113.107224	8031.770508
113.116508	109.636452
113.119629	214.851868
121.065559	61.460754
123.090126	49.052303
126.079758	120.915642
129.101883	45.229488
141.102692	2030.368652
145.077423	47.508003
147.079773	58.684387
149.050049	15.211201
155.118195	3434.640137
163.046021	45.259781
164.04129	97.549576
174.090851	114.450455
176.106308	177.270935
190.122955	38.175354
191.05426	252.574814
205.069168	32.466763
220.07962	55.145378
232.133316	54.696072
233.163727	130.431854
243.146225	12.681572
276.177826	36.610855
287.200836	91.850548
288.20578	169.59433
315.221863	187.538315
330.218018	486.409027
330.229034	40.864517
356.230713	124.521889
357.228119	233.772263
390.230774	45.75021
391.233551	40.364334
395.195465	158.447632
395.244629	79.653152
397.261536	18.75382
397.274078	52.632053
398.259827	21.611307
418.234589	189.034409
418.258179	24.161575
432.253601	123.380722
434.265625	67.026299
435.210968	311.483337
435.266693	51.782593
438.241638	983.161865
452.240936	15.243908
452.248413	98.615379
458.244934	82.695
460.2453	727.657593
461.254913	35.745087
472.250702	94.227493
476.236206	174.486633
477.216278	54.263996
477.222626	982.937866
478.216705	59.333363
478.252869	11428.28125
478.277985	41.255524
479.182373	26.616457
479.567993	19.584501
492.2565	323.099091
493.254822	27.666174
520.263794	14042.780273
520.28717	13.513777
520.295715	94.716774
522.332092	37.459114
522.775085	22.544771
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229711
PEPMASS=542.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=AZD3514 [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
INCHI=InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
INCHIAUX=JMEYDSHPKCSIJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229711
SCANS=18228
36.586197	12.0
95.086731	109.0
112.045494	94.0
123.081589	263.0
123.122711	13.0
141.097641	122.0
154.625015	13.0
155.959824	11.0
157.083755	90.0
160.519577	11.0
195.099335	80.0
207.652496	11.0
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252.840561	11.0
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270.999329	85.0
311.921143	11.0
339.465881	11.0
340.89978	68.0
369.110565	86.0
403.118011	11.0
481.385742	11.0
485.259827	63.0
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537.487793	11.0
542.286682	87.0
562.209473	109.0
762.574219	11.0
780.091675	11.0
849.804932	11.0
871.738281	11.0
880.888184	11.0
992.294434	11.0
1176.520386	11.0
1217.24939	11.0
1244.402832	11.0
1276.587646	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229712
PEPMASS=561.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ulimorelin [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)
INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229712
SCANS=18229
533.287598	112.325737
561.284668	3429.792969
561.341064	46.039089
562.189819	11.433453
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229713
PEPMASS=539.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Ulimorelin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CNC(C2CC2)C(=O)N(C)C(C)C(=O)NC(Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1
INCHI=InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)
INCHIAUX=WGYPAJVJMXQXTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229713
SCANS=18230
55.054932	254.475372
58.065384	1665.125854
81.032501	83.247925
83.085495	86.493866
84.080719	189.847397
86.060036	599.024109
91.053444	84.280029
110.096771	836.189209
112.113701	249.131119
114.052727	88.687378
138.070679	161.740646
190.105606	162.6586
223.121216	84.757195
261.197083	121.080643
369.196045	84.976135
426.254181	724.195557
511.306854	588.99939
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229714
PEPMASS=511.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defactinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229714
SCANS=18231
58.028637	325.747894
93.044487	432.05191
94.052208	1198.160034
95.037109	18.721786
95.0532	73.519478
108.056541	161.736298
110.072563	73.631401
117.027382	143.305832
119.061165	129.165634
120.055214	501.702911
122.071342	1277.425293
137.080704	122.856827
176.081406	26.950584
200.044769	58.720928
235.077805	51.070011
253.068634	314.254883
254.07663	504.530792
255.09668	46.98246
257.092224	118.699181
259.099854	52.427296
281.06839	71.905853
283.093048	52.690521
307.110504	27.448799
312.106995	5794.856934
312.122314	78.325417
323.104034	23.802649
324.107483	93.908936
334.141144	20.323673
353.1185	56.383884
356.098877	161.692032
362.125061	92.983215
363.168213	662.777771
364.13147	127.185692
369.073334	28.941887
372.146973	157.932938
373.12738	576.634583
391.141388	42.785168
392.149902	283.750549
401.120239	273.318817
411.141907	59.989868
413.157043	26.77985
415.137665	71.138077
415.161133	236.128998
417.14325	68.005989
432.145721	57.997478
432.163025	2271.69458
434.123749	48.830498
471.133209	82.709816
471.139771	108.449127
480.106323	2146.807861
491.143616	175.262833
511.14978	1139.692383
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229715
PEPMASS=533.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Defactinib [M+Na]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
INCHI=InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
INCHIAUX=FWLMVFUGMHIOAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229715
SCANS=18232
43.017593	65.373436
57.033016	36.611057
109.066414	27.704027
316.10144	30.604307
394.128998	18.226864
493.115082	158.729385
493.134827	36.165863
513.12561	179.453491
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229716
PEPMASS=385.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Becanthone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCN(CCNc1c2c(=O)c3ccccc3sc2c(C)cc1)CC(C)(C)O
INCHI=InChI=1S/C22H28N2O2S/c1-5-24(14-22(3,4)26)13-12-23-17-11-10-15(2)21-19(17)20(25)16-8-6-7-9-18(16)27-21/h6-11,23,26H,5,12-14H2,1-4H3
INCHIAUX=ATQREMXMJIWUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229716
SCANS=18233
41.038689	44.162563
42.033348	98.094597
43.018017	111.716164
44.049744	1354.342163
44.055035	90.363258
45.03363	371.50943
53.039455	200.441071
55.054317	1984.984741
56.049332	539.32373
58.065361	171.413818
60.044193	100.516785
69.069832	57.665615
70.064621	602.30542
71.084274	122.018639
72.080757	5401.061035
73.06443	791.839539
79.054291	80.494812
81.069809	849.472046
82.065651	130.042374
84.080688	652.735779
85.089157	403.749603
88.075859	1263.224731
95.085602	61.301376
96.080643	271.7146
98.096397	702.699829
100.074059	46.476669
100.111916	2593.99707
102.090256	59.056404
107.143135	16.415819
109.010902	101.056511
111.1036	295.718994
114.091881	56.805267
115.098526	560.32605
117.056198	51.453716
117.060692	68.301147
118.121719	74.269943
123.080223	43.624924
124.112671	151.926819
126.128082	1631.187744
126.137978	55.213764
132.079636	62.4851
135.081299	28.883562
137.006317	353.602509
144.138092	15620.155273
144.148819	15.873215
144.151337	72.560608
144.995331	16.732065
145.328369	12.702587
201.042419	42.860691
207.099396	50.495289
208.110458	56.842369
224.05307	88.121735
226.070877	158.981537
235.047989	25.168177
240.086456	40.07901
250.069031	1320.500977
250.079926	104.027901
250.093414	10.945848
252.047134	223.951355
253.055573	2586.117676
255.067551	43.70713
266.063629	153.698303
268.078796	8456.049805
268.089172	113.401291
268.097015	85.715538
269.071411	55.048767
296.1073	460.673737
296.112793	55.662815
311.121765	56.88517
367.187164	112.985306
385.196716	60.873886
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229718
PEPMASS=558.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ceritinib [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
INCHI=InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
INCHIAUX=VERWOWGGCGHDQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229718
SCANS=18235
42.032364	41.566914
46.065819	35.273071
55.054649	188.282089
56.04924	302.832428
57.07066	39.637184
82.066444	54.456379
84.080948	559.865479
123.078285	17.898844
131.085449	11.960972
140.017166	54.704201
169.086517	39.828224
236.134796	11.084123
291.194489	15.447487
309.093964	22.505556
327.102631	32.850487
373.049927	63.273666
375.042877	103.465622
402.132629	26.377306
402.140076	27.924793
403.15036	36.108406
409.167511	16.082464
411.177979	32.525337
433.108948	506.151794
433.116302	124.596596
434.10788	46.767357
435.104675	324.501282
456.12207	41.885475
456.126282	19.511761
458.121277	33.654621
475.144836	33.95118
475.154877	325.359711
477.151306	111.238312
499.167633	36.995522
516.166626	28.947266
516.182129	708.104187
516.186096	134.136688
558.215759	41.524448
558.228699	97.179092
558.23291	318.303467
560.225098	161.725296
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229719
PEPMASS=376.213
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=PDE4 inhibitor intermediate 1 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)N1CC(c2cc(OC3CCCC3)c(OC)cc2)C(C)(C(C)=O)C1
INCHI=InChI=1S/C21H29NO5/c1-14(23)21(2)13-22(20(24)26-4)12-17(21)15-9-10-18(25-3)19(11-15)27-16-7-5-6-8-16/h9-11,16-17H,5-8,12-13H2,1-4H3
INCHIAUX=YTFBNFMILWHYAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229719
SCANS=18236
39.02425	101.766701
41.039894	92.533394
43.017643	364.635437
57.069866	745.871582
65.037567	104.753998
76.039474	259.386139
85.064659	498.3255
89.039108	114.537628
91.054459	2277.075684
94.041443	235.026367
102.054535	199.750717
104.049286	278.675446
115.055	264.487762
117.057098	85.054092
117.069794	388.08606
118.064842	573.050842
119.048546	687.923767
121.065422	697.569458
122.036636	376.163239
123.080894	68.371124
124.05204	145.912033
128.063492	151.099716
128.070038	161.574783
129.070572	470.883392
131.085861	2071.741211
132.044098	746.722961
133.029251	92.108185
137.059784	3959.015137
141.070541	99.129356
143.048187	147.300095
145.065125	697.69989
147.082214	107.812325
148.075256	95.712608
149.046814	146.370163
149.060242	918.192444
151.075455	2385.08374
157.065109	554.640625
159.079819	921.490173
160.037857	311.267731
171.078156	187.07431
173.05867	92.449669
175.075256	321.224121
176.069916	205.492966
177.042465	418.816315
178.084641	484.186737
188.08168	310.587067
189.092194	579.979065
191.106262	1015.91394
192.065826	2040.549805
198.094269	117.16227
201.091614	193.593567
203.109024	342.745758
204.062668	72.058327
205.087738	150.908752
215.107788	350.741302
224.091187	203.769974
234.112274	257.613556
258.112549	147.393036
276.121582	549.60968
290.137146	427.483215
END IONS

BEGIN IONS
TITLE=CCMSLIB00016229720
PEPMASS=406.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CHEMBL416411 [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC(C)(C)Nc2c1c1c(cc2)-c2c(ccc(F)c2)OC1c1cc(Cl)ccc1
INCHI=InChI=1S/C25H21ClFNO/c1-14-13-25(2,3)28-20-9-8-18-19-12-17(27)7-10-21(19)29-24(23(18)22(14)20)15-5-4-6-16(26)11-15/h4-13,24,28H,1-3H3
INCHIAUX=OHLMRBMVXRKABN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00016229720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00016229720
SCANS=18237
55.053864	160.962753
77.039619	155.950058
79.054642	219.37999
81.054207	35.267246
81.069267	145.374481
83.084534	65.732758
91.053444	99.165863
95.047928	41.331383
103.054398	2207.65625
111.000648	228.899612
116.063667	19.433105
118.065659	153.764496
125.015213	2201.769775
127.011589	293.737946
128.062592	530.85321
137.015182	149.091034
138.995285	371.475861
139.03183	1500.421753
139.051559	92.962418
140.991959	98.294136
141.027847	431.053772
143.085266	92.780693
144.094772	177.171371
149.014771	306.583099
151.030075	256.588623
153.047852	381.171387
153.070145	300.952393
155.041931	81.695175
157.088547	146.647232
163.030548	717.81311
168.09462	242.220566
175.031219	103.518623
177.045578	83.459999
183.064331	125.267242
198.071579	255.503098
199.052673	321.978943
199.065125	64.775513
201.058365	173.861374
203.062485	248.556534
214.066498	754.487549
216.081802	672.604797
225.057129	237.048279
228.080856	406.542877
230.097015	348.727905
233.077774	78.272758
236.063736	101.652412
238.065872	1676.656128
238.102539	148.043091
239.089188	130.684479
242.09523	386.802399
251.076248	188.278275
251.08876	56.138966
251.110199	179.502762
251.116364	101.588272
252.081909	4586.150879
253.067017	84.812759
264.115845	326.903229
266.097992	3629.27832
269.120361	424.744659
276.11676	121.0
277.103943	512.514465
279.103912	742.341492
280.088959	120.427925
281.121552	4717.09668
281.147583	42.074268
294.129089	3332.22168
295.112518	124.930687
302.096069	71.454483
314.097809	624.966492
322.080475	163.732758
328.113251	528.647339
329.122162	1683.890503
333.046173	126.572411
336.059448	172.412064
336.09668	371.022369
337.07019	37.181728
338.072754	260.057373
339.116791	75.0
347.061981	222.80629
348.059265	7422.375977
348.085419	48.502758
350.055695	1156.444214
356.143311	438.836029
360.0737	134.261734
362.073334	883.450623
363.082397	6852.385254
363.113159	177.85585
364.059479	146.71138
364.090454	11196.666992
365.078644	1227.591431
370.159149	262.903442
371.109039	169.470688
372.167816	212.825394
374.109833	495.263062
376.090729	1670.082153
388.128754	126.214134
389.111969	142.192413
390.105103	1572.593994
392.102783	298.935822
406.137024	10353.030273
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427655
PEPMASS=186.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acryloyl chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C9H15NO3/c1-2-8(11)10-7-5-3-4-6-9(12)13/h2H,1,3-7H2,(H,10,11)(H,12,13)
INCHIAUX=SAQWCPXBLNGTCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427655
SCANS=2
44.048717	123.588181
52.017754	253.961487
53.002182	312.222626
55.018379	125.248589
59.013027	158.256989
70.028076	146.517853
72.080009	484.024536
74.09655	445.161804
80.011818	470.541656
80.017181	46.018269
84.046066	65.974686
85.028198	1586.501709
87.042923	51.482906
97.990417	47.708076
98.023697	791.703125
98.060081	159.763824
112.037758	210.214249
113.023026	1564.940063
113.030228	67.478455
115.039085	52.36488
126.054581	286.493073
126.091583	332.723022
130.049164	78.535362
154.086212	129.460007
158.079987	73.494087
186.112595	500.577362
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427657
PEPMASS=214.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3- dimetylacryloyl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C11H19NO3/c1-9(2)8-10(13)12-7-5-3-4-6-11(14)15/h8H,3-7H2,1-2H3,(H,12,13)(H,14,15)
INCHIAUX=DRNHHTSRXBQZTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427657
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427657
SCANS=4
39.02306	1334.062744
41.003036	75.230011
41.038284	1929.484131
43.05537	113.345016
44.013359	498.960938
44.049347	96.460022
45.032806	232.540344
53.038052	777.146057
53.998112	77.200073
55.017162	331.390656
55.047462	119.945236
55.053982	16122.561523
67.05397	387.530121
68.049797	106.495071
69.06942	4360.995117
69.078285	30.719971
70.064232	238.56517
73.065178	1584.507324
77.038544	1165.729736
79.054077	1725.00647
82.06411	485.450897
83.007324	63.354874
83.020828	102.014969
83.048973	112424.710938
83.301445	210.895172
84.080139	103.749908
84.960129	86.580139
85.065384	177.530121
86.095993	527.771057
94.065323	238.73819
96.081291	2458.12207
97.064903	867.237854
100.075378	684.286255
112.07621	96.070099
112.111946	1479.513306
114.091393	30075.761719
114.101822	53.26506
132.10112	751.880676
137.061447	116.935013
140.106384	2424.530762
168.149887	168.945236
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427659
PEPMASS=188.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propionyl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C9H17NO3/c1-2-8(11)10-7-5-3-4-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
INCHIAUX=ONQUBECBZMOBBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427659
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427659
SCANS=7
31.017817	94.0
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41.042107	74.0
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43.053848	971.505432
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52.027634	88.0
53.012249	57.0
53.0144	78.0
53.038113	401.0
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54.010441	61.0
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55.05405	4251.296875
55.062595	38.0
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56.048771	210.0
56.363171	39.0
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57.03286	985.569458
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66.041306	100.0
67.053993	872.094604
68.049454	826.0
69.032372	55.0
69.069832	7124.051758
69.074188	75.0
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70.065048	485.458038
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71.872864	88.0
72.080185	1008.057678
72.514198	48.0
73.064102	1633.110352
74.058891	781.97699
77.037964	2861.742676
79.05426	8464.448242
80.048744	480.0
80.059967	104.89888
81.057228	557.362183
81.062759	102.0
81.79641	52.0
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84.080498	679.478088
84.088654	55.0
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86.060677	190.945206
86.097054	1678.371582
86.413498	35.0
86.519928	56.0
86.732063	44.0
87.097244	84.0
94.066826	94.0
95.05024	109.0
96.080658	8226.429688
96.08474	461.806458
96.295174	42.0
97.064865	3081.615479
100.113113	90.0
100.168404	37.0
105.044235	86.0
106.087364	93.0
111.422989	93.0
114.015533	35.0
114.066109	125.0
114.077927	329.0
114.091301	136922.328125
114.103981	728.0
114.373314	223.081818
114.387222	319.0
114.474274	51.0
114.725655	46.0
114.848274	44.0
115.04715	112.0
115.07177	112.591339
115.0746	194.298538
115.077499	94.11013
115.465546	35.0
115.694656	37.0
129.100494	69.0
129.103851	130.0
132.100677	764.0
148.236404	36.0
529.868347	48.0
723.577637	35.0
1200.185181	36.0
1230.868042	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427661
PEPMASS=202.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butyryl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C10H19NO3/c1-2-6-9(12)11-8-5-3-4-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=DVKQFGGYTTYRGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427661
SCANS=9
29.038731	54.730434
37.008034	128.186722
39.023106	1639.23999
41.038628	4011.857178
41.042923	204.383713
41.04826	94.689964
43.018318	235.110367
43.054142	2773.76001
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45.033478	197.822449
53.038597	310.173767
54.033432	117.604424
55.017101	936.302063
55.053997	2911.753662
67.054077	854.894653
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70.065239	587.069885
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71.085602	404.264984
72.080566	1070.248291
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77.038246	2696.786377
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84.081871	224.974197
85.065018	153.872101
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88.075661	1108.011963
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97.064651	3764.699951
98.07402	36.979763
114.067307	33.116837
114.078049	640.442505
114.083405	184.930115
114.091232	168936.953125
114.104004	2217.187256
114.345818	64.512413
114.373566	458.621979
114.386826	502.821991
114.446518	35.548302
114.746338	32.177551
114.876518	41.781975
115.075157	331.840424
132.100876	893.903259
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427663
PEPMASS=216.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentanoyl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C11H21NO3/c1-2-3-7-10(13)12-9-6-4-5-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=GJFZBYUKRQMAEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427663
SCANS=12
31.989119	365.549042
37.010284	98.568443
39.022778	2988.854736
39.029282	86.456993
41.038528	11523.572266
41.050228	39.146584
44.012653	5961.149414
45.032661	469.513916
53.037586	384.029968
55.018024	1679.186523
55.053864	8002.069336
56.05304	159.730759
57.069714	11549.469727
67.054581	2820.462158
67.062012	36.431557
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69.045364	44.616295
69.069633	25957.355469
70.064774	741.282837
71.084824	1691.477783
73.064476	3271.580322
74.059578	894.673096
77.038414	6534.90918
79.054108	27849.105469
81.056992	980.597778
84.081085	605.045044
85.06443	9322.199219
86.096275	4103.222168
96.080833	22915.619141
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113.99115	72.729256
114.067238	100.679886
114.091507	557851.375
114.104874	23468.582031
114.31662	59.617805
114.450104	23.543005
114.795464	34.555725
115.087364	100.456993
132.101395	6296.145996
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427665
PEPMASS=394.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linoleoyl chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C24H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)25-22-19-16-18-21-24(27)28/h6-7,9-10H,2-5,8,11-22H2,1H3,(H,25,26)(H,27,28)/b7-6-,10-9-
INCHIAUX=VNTXZLRVFDZUCN-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427665
SCANS=14
55.054604	912.980591
57.070583	293.647766
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67.054482	6604.719238
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161.132233	1866.757446
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175.147537	1129.179932
177.113464	109.751572
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179.179123	399.149506
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376.32486	6764.234863
394.335236	4808.836914
395.341034	999.909912
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427667
PEPMASS=244.192
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptanoyl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C13H25NO3/c1-2-3-4-6-9-12(15)14-11-8-5-7-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=WUFPURUUSKLABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427667
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427667
SCANS=16
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100.111801	98.908043
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113.106339	52.816174
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115.075577	1237.212646
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115.102028	86.850487
130.121643	788.835266
131.127396	78.13205
132.101562	8968.068359
184.167114	168.185837
198.18602	136.820953
244.225128	120.082802
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427669
PEPMASS=258.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=octanoyl-chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C14H27NO3/c1-2-3-4-5-7-10-13(16)15-12-9-6-8-11-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=JXHVOGJHTBBLBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427669
SCANS=18
29.569336	71.06456
38.015343	54.587605
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42.033897	114.846985
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427674
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SPECTRUMID=CCMSLIB00017427674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427674
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427678
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017427678
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427679
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017427679
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SCANS=28
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55.017235	115.707573
55.054226	114.730972
57.070129	1198.096191
67.053932	959.796814
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72.080925	237.565811
73.064392	339.524597
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79.054268	6340.975586
80.049316	98.81324
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83.091705	74.535522
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85.065002	172.839813
85.10144	1156.802124
86.096809	439.248962
95.085876	2728.937988
96.0811	9350.396484
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113.776184	82.50531
113.829536	173.548096
113.8414	88.215202
113.844292	71.990898
113.854401	107.073532
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113.912842	78.15863
113.93737	81.960541
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113.957611	77.068436
113.971901	139.74617
113.982147	191.337372
113.999146	156.292114
114.005753	103.238136
114.013779	142.083923
114.018791	118.163048
114.02636	166.91922
114.032898	154.490707
114.03862	142.045929
114.045509	278.213715
114.053505	150.262543
114.058449	112.801041
114.063263	323.976257
114.068558	465.547119
114.07296	404.579193
114.079338	1927.839966
114.083611	2830.038086
114.091385	593312.625
114.104652	26588.544922
114.137794	221.39061
114.252319	68.895943
114.267426	111.966568
114.329903	141.147797
114.340179	342.011597
114.366638	335.47406
114.373764	2329.557861
114.383041	1634.878418
114.387383	1284.214844
115.075462	1656.497925
115.086838	293.236816
123.116447	808.798035
125.132301	104.575317
132.067719	61.426964
132.086578	111.631981
132.10144	27105.966797
137.13179	184.76564
139.149323	78.615303
140.106323	301.351501
141.108856	96.562683
142.123505	111.781303
151.146591	168.870056
158.116394	256.436005
159.119904	230.161407
239.236816	1109.488892
240.241791	92.079247
256.265045	90.553429
352.327118	159.336121
369.323425	589.856018
370.329437	253.580185
370.33548	1789.613281
371.340759	146.59465
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427680
PEPMASS=230.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fuamryl chloride_6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)/C=C/C(=O)NCCCCCC(=O)O
INCHI=InChI=1S/C10H15NO5/c12-8(5-6-10(15)16)11-7-3-1-2-4-9(13)14/h5-6H,1-4,7H2,(H,11,12)(H,13,14)(H,15,16)/b6-5+
INCHIAUX=OHQFLBMAHZJOJA-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427680
SCANS=30
32.672478	27.0
46.254711	21.0
55.993404	28.0
57.577805	21.0
70.065033	94.0
71.047966	100.0
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74.957588	21.0
93.391487	21.0
96.028137	73.0
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97.064491	77.0
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102.050407	28.0
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138.090118	84.0
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211.09494	130.413788
223.414337	22.0
234.181839	75.0
235.448883	24.0
250.012726	27.0
260.264465	25.0
319.092712	23.0
375.393433	22.0
405.510681	21.0
416.292236	21.0
509.609863	24.0
521.077271	27.0
593.434814	23.0
615.085632	25.0
639.565125	29.0
640.431274	21.0
688.822571	26.0
802.335388	21.0
939.381104	28.0
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1041.81665	21.0
1041.953613	22.0
1128.318481	21.0
1182.782349	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427682
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-amino-n-carproic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCN
INCHI=InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
INCHIAUX=SLXKOJJOQWFEFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427682
SCANS=33
29.013302	44.750748
31.98966	74.089638
35.024456	11.138987
37.007435	149.657578
38.003273	12.832586
39.022854	958.925659
39.026997	64.255577
41.002548	12.282309
41.038425	1084.964844
43.017933	84.496162
43.01849	20.772053
43.054077	29.849052
44.014603	29.138241
44.996994	17.766411
45.033165	89.26532
46.987083	14.214558
51.02314	71.894257
53.00227	19.452194
53.038498	62.661732
53.997993	36.769115
55.017506	116.752686
55.053104	62.878902
55.054161	349.428009
55.934719	39.243549
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58.041485	38.809216
62.982212	58.945892
65.038841	14.210979
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71.085045	21.294182
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72.931168	13.868166
72.936562	29.728411
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73.063522	28.142321
73.06459	399.618988
77.038109	607.978943
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80.050018	83.520424
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84.081055	26.895456
86.096703	53.750713
88.014023	10.962547
88.111725	15.990583
89.115364	16.332809
90.902519	58.998425
90.904091	230.506073
90.977844	28.570715
90.989456	16.921568
94.064873	38.268627
96.080299	47.998535
96.081223	242.325974
96.936096	19.062387
97.063812	33.153507
97.065346	138.337738
114.091797	162.003296
131.162415	11.500667
132.102676	23.717884
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427683
PEPMASS=281.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linoleoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(O)=O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427683
SCANS=34
41.03968	30.607382
44.014656	175.084503
44.016785	20.234367
55.030003	19.509739
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56.051632	44.018486
57.07098	24.960073
58.067142	865.119873
58.069805	44.863659
67.031731	15.853363
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69.034973	20.304874
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72.046432	1115.154053
72.048561	42.524765
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81.04821	19.382076
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138.1306	191.253174
145.108475	16.568363
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151.125092	13.876428
153.142181	22.180223
154.127594	70.534119
156.10582	69.911713
156.142334	2949.877441
156.149826	14.704152
163.127365	14.143317
166.126495	123.494614
170.103027	12.67484
180.154617	191.458191
180.16449	21.493645
181.137848	33.832939
182.141373	14.372985
207.126648	21.506659
208.146408	14.237129
208.152725	189.111053
208.179001	19.333784
208.18898	1424.636108
209.185837	45.856628
219.11055	239.759552
236.1745	14.067095
236.186111	7216.46875
236.201065	20.357592
236.207153	16.962631
237.115189	16.681799
237.200592	17.060429
249.09819	43.992165
249.135498	26.061514
250.16658	477.816467
253.117432	21.707237
268.178009	52.254261
281.147247	28.416225
281.15567	48.932064
281.200256	16.544491
281.235168	12.840693
281.246918	2330.943604
281.264282	28.417662
282.192596	38.488079
282.241669	47.095535
282.25827	37.366508
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427684
PEPMASS=281.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linoleoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(O)=O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427684
SCANS=35
22.071758	31.0
23.00103	23.0
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26.158035	23.0
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236.186234	1771.951172
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378.893768	22.0
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385.263855	22.0
423.733673	22.0
440.543091	24.0
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540.325012	27.0
576.117676	22.0
594.030823	23.0
603.977417	24.0
666.830444	22.0
677.674744	22.0
681.494385	23.0
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753.556396	29.0
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797.769226	22.0
851.332886	33.0
901.129028	24.0
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1035.139526	22.0
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1158.254028	37.0
1179.071655	24.0
1209.447876	31.0
1235.60376	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427685
PEPMASS=174.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acetyl-chloride_Trans-L-4-Hydroxyproline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N1C[C@H](O)C[C@H]1C(=O)O
INCHI=InChI=1S/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s1
INCHIAUX=BAPRUDZDYCKSOQ-RITPCOANSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427685
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427685
SCANS=36
27.515636	39.0
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1208.341431	25.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427687
PEPMASS=396.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oleoyl chloride_Trans-L-4-Hydroxyproline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N1C[C@H](O)C[C@H]1C(=O)O
INCHI=InChI=1S/C23H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)24-19-20(25)18-21(24)23(27)28/h9-10,20-21,25H,2-8,11-19H2,1H3,(H,27,28)/b10-9-/t20-,21+/m1/s1
INCHIAUX=OQVBAPYQLKZOMX-XCTJSALUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427687
SCANS=38
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321.882599	27.0
338.358307	20.0
349.167816	69.0
353.183838	46.0
359.973145	25.0
361.277222	65.0
370.810059	21.0
395.312561	58.0
396.07605	43.0
396.213501	39.0
396.225281	35.0
396.240997	86.0
397.196106	58.0
493.663422	26.0
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580.540405	21.0
591.136719	23.0
614.420532	21.0
651.810974	33.0
656.745117	21.0
663.882446	23.0
725.576904	21.0
742.455322	37.0
797.185425	24.0
966.151855	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427688
PEPMASS=159.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nonanoyl-chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(O)=O
INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427688
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427688
SCANS=39
29.014299	23.269279
37.009388	65.930206
38.003143	41.823013
39.024452	594.214294
40.965302	25.326952
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68.059113	31.222492
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74.063416	43.151115
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79.055954	64.746536
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83.052338	38.245224
85.067482	13.409338
89.062012	155.309753
93.071999	32.552269
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102.089775	146.741547
102.093391	1762.86853
103.075829	72.837509
116.108131	25.075373
130.12384	31.623531
158.156738	565.800232
158.165283	11.601043
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427691
PEPMASS=296.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acryloyl chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C18H17NO3/c1-4-17(20)19(15-11-7-8-12(2)13(15)3)16-10-6-5-9-14(16)18(21)22/h4-11H,1H2,2-3H3,(H,21,22)
INCHIAUX=UAAKGIZMWCUALZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427691
SCANS=44
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241.109772	232.840195
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250.12262	585.816284
251.12735	118.71817
260.111847	114.207787
278.119812	8773.229492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427693
PEPMASS=284.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acetyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C17H17NO3/c1-11-7-6-10-15(12(11)2)18(13(3)19)16-9-5-4-8-14(16)17(20)21/h4-10H,1-3H3,(H,20,21)
INCHIAUX=FXVOSFCWAUSFIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427693
SCANS=47
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225.090317	95.27549
242.117844	6069.297363
266.119629	7232.322754
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427695
PEPMASS=324.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,3- dimetylacryloyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
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INCHIAUX=NXAJFAYKDWGGLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427695
SCANS=50
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243.117538	76.346664
243.123474	79.543907
279.115417	126.946327
306.156647	145.303253
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427698
PEPMASS=242.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C
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INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427698
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224.491058	461.301208
224.502045	5128.782227
224.513504	8931.235352
242.11824	1028.809082
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427700
PEPMASS=298.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=propionyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C18H19NO3/c1-4-17(20)19(15-11-7-8-12(2)13(15)3)16-10-6-5-9-14(16)18(21)22/h5-11H,4H2,1-3H3,(H,21,22)
INCHIAUX=RAYKKYOBBDIYGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427700
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427700
SCANS=56
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101.040047	53.973034
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104.052338	39.78727
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106.069405	163.030777
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120.082016	75.495049
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128.055664	57.987255
128.061188	74.556931
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132.045319	68.219551
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146.060791	39.010811
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178.065247	307.370209
178.075348	71.378983
179.06868	62.058662
179.071243	799.67572
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180.065842	51.569843
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183.055115	44.993061
183.067047	982.716797
184.072037	157.059235
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193.085327	81.093628
194.057648	145.037643
194.095444	898.184753
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195.101166	107.767136
196.074738	775.247437
196.111389	365.444336
197.08107	109.698624
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204.078995	242.555374
205.086685	110.80043
206.095367	310.529816
207.066345	280.217194
207.101624	300.209564
208.074066	9939.602539
209.00148	38.991867
209.011017	38.872952
209.032532	40.898495
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219.099274	60.302448
221.085449	64.023109
222.090546	2683.7229
222.101166	114.798729
223.975021	49.700176
223.985031	46.922314
223.998016	39.663383
224.00769	54.129341
224.026596	59.965458
224.03566	49.342804
224.047348	53.950413
224.079865	114.834946
224.084335	185.605499
224.090057	447.094238
224.106445	412329.46875
224.124954	12169.149414
224.234055	81.73391
224.246918	40.623619
224.460464	62.326782
224.501907	969.766907
224.517334	872.222717
224.521301	268.647247
225.095505	63.588634
233.084534	57.65992
238.122772	57.814102
248.105042	234.348724
248.110504	106.554306
255.127853	109.189247
256.134064	4977.524902
257.133759	45.029911
265.988403	52.057224
266.102966	100.020714
266.119293	42513.25
266.140259	48.168385
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427702
PEPMASS=312.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=butyryl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C19H21NO3/c1-4-8-18(21)20(16-12-7-9-13(2)14(16)3)17-11-6-5-10-15(17)19(22)23/h5-7,9-12H,4,8H2,1-3H3,(H,22,23)
INCHIAUX=AMADMDKXLIMADC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427702
SCANS=59
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52.518097	50.0
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101.062347	44.0
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131.052551	94.0
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146.09639	70.0
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180.080658	1299.598999
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196.075287	353.66153
196.111511	79.0
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206.091888	94.0
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211.203354	60.0
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216.244675	77.0
222.093582	683.666687
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223.063416	72.0
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223.093231	210.628525
223.13858	94.0
223.625244	33.0
223.715256	30.0
223.898285	46.0
223.982117	37.900002
224.010513	51.0
224.057068	64.544441
224.07373	69.730766
224.090271	63.0
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224.133102	29.0
224.338486	104.0
224.381348	42.0
224.416809	77.0
224.475937	33.0
224.481857	35.0
224.502182	116.0
224.52037	135.476929
224.549866	33.0
224.823486	32.0
224.8797	79.0
225.044281	68.04023
225.095795	65.0
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225.215714	42.0
225.408386	68.951324
225.434921	40.0
225.666092	44.0
226.219299	30.0
226.237106	29.0
226.244537	31.0
226.865326	32.0
238.127289	47.0
241.107224	74.0
256.134735	4022.7229
257.147369	86.0
264.723663	45.0
266.120056	318.0
278.120941	78.0
279.120697	117.0
280.120178	118.0
280.13559	7944.475098
280.176727	29.0
326.349701	31.0
365.006439	96.0
1047.770142	35.0
1166.566772	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427704
PEPMASS=326.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pentanoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C20H23NO3/c1-4-5-13-19(22)21(17-12-8-9-14(2)15(17)3)18-11-7-6-10-16(18)20(23)24/h6-12H,4-5,13H2,1-3H3,(H,23,24)
INCHIAUX=KAKOAFWCVXGSFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427704
SCANS=62
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224.335526	46.0
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224.502563	87.0
225.03157	41.414288
225.10051	280.925232
225.126877	71.0
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225.661652	40.0
225.846954	37.0
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237.036819	69.0
245.91272	33.0
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249.11055	50.0
255.120407	100.0
256.117432	65.0
256.133942	5542.797852
256.156921	36.0
257.141724	211.146591
257.222443	43.0
270.148621	65.0
270.155121	42.0
271.153442	83.0
276.136688	60.0
279.11792	95.0
280.127167	73.0
280.135406	673.0
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285.061829	42.0
293.804108	47.0
294.153107	2925.187744
294.167847	73.0
294.548737	71.0
295.143066	131.0
327.13266	73.0
354.030884	36.0
842.530579	41.0
1174.259399	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427706
PEPMASS=504.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linoleoyl chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C33H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-32(35)34(30-25-21-22-27(2)28(30)3)31-24-20-19-23-29(31)33(36)37/h8-9,11-12,19-25H,4-7,10,13-18,26H2,1-3H3,(H,36,37)/b9-8-,12-11-
INCHIAUX=AXFILMRMBICOOR-MURFETPASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427706
SCANS=65
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224.502213	1034.839111
224.519653	1695.529663
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263.238342	1284.802002
486.335175	1673.408325
487.340118	322.0
503.372589	134.0
504.343536	402.159088
504.354462	133.840912
504.361328	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427709
PEPMASS=354.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptanoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
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INCHIAUX=YMBOYRHCRWEDPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427709
SCANS=69
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224.106689	599080.0
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224.46962	255.0
224.502121	1697.028809
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225.09816	209.0
242.117905	28535.212891
336.201508	1466.547852
337.199005	99.0
881.060852	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427712
PEPMASS=368.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=octanoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C23H29NO3/c1-4-5-6-7-8-16-22(25)24(20-15-11-12-17(2)18(20)3)21-14-10-9-13-19(21)23(26)27/h9-15H,4-8,16H2,1-3H3,(H,26,27)
INCHIAUX=PIBQIQLZXLKBPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427712
SCANS=73
22.284908	112.0
41.03801	444.0
43.054287	277.0
47.265739	117.0
53.397671	108.0
55.05368	578.0
57.06353	107.0
57.069645	13491.0
57.076946	113.0
57.079369	196.0
64.810349	134.0
67.05365	1232.0
67.990784	104.0
71.084343	261.22171
71.086624	107.77829
77.038597	159.0
78.044914	110.0
79.016335	104.0
81.071732	130.0
85.064148	176.0
90.045174	104.0
103.056023	109.0
109.102936	3504.063477
110.105804	152.0
120.084068	182.0
127.055222	373.0
127.114075	6223.586914
127.125954	114.0
128.050919	127.0
140.051926	121.0
151.05336	225.0
152.063507	771.840454
153.059341	111.0
154.064255	350.0
163.052872	131.0
165.057968	143.328949
167.072754	474.0
178.062576	198.0
179.071396	2348.542969
179.083282	104.0
180.079834	14271.131836
180.096344	124.800003
181.075089	139.0
182.058182	345.0
183.06694	795.0
183.075348	114.563217
190.064789	117.0
191.07431	135.0
192.079727	403.0
193.085983	159.0
194.095978	1034.0625
195.066284	287.360748
195.094833	138.284988
195.101608	378.94873
196.073853	1079.199951
196.109055	473.700012
197.080338	222.665741
198.125885	287.0
205.081085	105.0
205.089554	149.0
205.103683	109.0
206.093811	752.580627
207.065964	642.164734
207.102554	171.0
208.074173	12436.560547
208.837921	170.0
209.053375	135.0
209.082214	122078.65625
209.098465	177.0
210.069504	132.0
210.07692	186.0
222.090347	3265.707764
222.107666	248.0
222.689972	108.105263
223.098389	2401.0
223.898132	153.0
223.91011	125.0
223.922485	125.943977
223.965393	111.0
223.984161	176.735214
223.997223	109.0
224.010742	231.62291
224.056381	214.0
224.06488	177.0
224.067932	153.0
224.076462	115.278687
224.089798	1198.122803
224.106323	1104035.0
224.124817	48302.0
224.249817	333.0
224.328308	128.815323
224.352997	224.721741
224.423309	107.0
224.439713	201.980667
224.454895	613.0
224.469849	321.0
224.490967	197.0
224.502075	3152.884521
224.514389	3135.234375
225.099335	136.0
225.126266	153.0
242.038116	125.0
242.117676	50255.0
332.205902	182.0
350.21701	3245.155029
351.21936	365.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427714
PEPMASS=506.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Oleoyl chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC/C=C\CCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C33H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-32(35)34(30-25-21-22-27(2)28(30)3)31-24-20-19-23-29(31)33(36)37/h11-12,19-25H,4-10,13-18,26H2,1-3H3,(H,36,37)/b12-11-
INCHIAUX=GYKREQISNRPLSX-QXMHVHEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427714
SCANS=76
63.069134	120.0
69.068947	94.0
71.657738	94.0
77.038795	69.0
79.054054	82.0
81.069763	320.0
83.083916	153.0
92.023407	104.0
93.072441	73.0
95.085503	382.0
97.06427	96.0
97.103302	297.0
107.086601	280.0
109.105133	229.0
110.109306	118.0
111.082611	92.0
111.115585	198.0
111.119011	77.0
121.098808	83.479477
121.102173	519.455383
123.117264	181.0
127.111488	86.0
133.087738	67.0
135.11734	409.309601
135.118942	457.690399
137.132751	117.0
139.054596	86.0
141.129654	73.0
149.130188	94.0
149.136215	44.0
150.047256	86.0
151.054413	77.0
153.122818	73.0
154.065521	47.0
165.158478	120.0
166.066299	52.0
170.798691	100.0
177.160797	100.0
178.06543	86.0
179.072159	238.0
180.079041	1423.482544
182.054352	104.0
183.064835	56.0
194.089783	51.0
202.792831	87.0
203.526932	86.0
204.080505	88.0
207.066864	103.0
208.070831	409.204315
208.075684	260.795685
208.727097	93.0
208.811218	55.0
209.0383	66.664558
209.081985	5724.44873
209.233459	58.0
210.076752	155.0
212.012863	68.0
213.920731	57.0
215.136124	83.0
216.48851	48.0
222.084976	95.0
222.09166	86.0
223.098785	95.0
223.2005	56.0
223.594254	55.0
223.614914	86.0
223.761002	104.0
223.833344	54.0
223.88649	58.0
223.938156	56.0
224.015823	134.0
224.034729	79.0
224.044479	52.0
224.054535	125.0
224.059174	87.0
224.063354	100.0
224.084991	178.1875
224.087311	207.0
224.105972	178101.0
224.12442	2182.0
224.465591	73.0
224.501907	377.22641
224.520554	568.609253
224.708099	47.0
224.872314	72.0
225.137238	48.0
225.540726	69.0
226.403366	50.0
231.321762	126.0
234.033936	61.0
234.065643	108.0
241.516479	54.0
242.1026	190.0
242.11763	29267.207031
247.243576	398.539124
265.125183	50.0
265.255463	1313.266235
462.379242	44.0
488.344818	400.527771
488.355865	242.0
488.366394	137.0
489.350098	143.0
506.358093	44.0
507.371002	66.0
1048.955322	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427715
PEPMASS=382.243
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nonanoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C24H31NO3/c1-4-5-6-7-8-9-17-23(26)25(21-16-12-13-18(2)19(21)3)22-15-11-10-14-20(22)24(27)28/h10-16H,4-9,17H2,1-3H3,(H,27,28)
INCHIAUX=WQAZZCSPSAOFQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427715
SCANS=78
41.038368	139.010681
43.054432	671.429871
57.069489	3146.660156
57.079502	78.471504
67.054153	696.871338
71.079773	68.141335
71.085419	5022.802734
77.038002	172.766037
79.053604	122.495255
81.06958	3751.038818
82.072639	58.894302
83.083458	76.011879
83.086365	144.764847
85.064255	76.482185
89.034103	81.823036
95.086212	373.913269
97.102005	152.023758
104.050339	112.823036
106.066719	98.918053
123.118507	1393.050293
128.050339	123.434677
141.128296	4660.575684
151.053329	195.198318
152.062988	567.518372
153.057663	113.29454
153.06958	141.951294
154.064148	226.227707
155.072556	51.671024
178.062408	343.067688
178.080917	75.659149
179.069733	846.583801
179.087143	103.719727
180.06694	90.787407
180.079895	11344.552734
181.076691	188.631805
182.055511	88.812355
183.067917	522.974792
183.102219	94.564133
191.070282	132.046738
192.079895	59.29454
193.08815	245.160156
194.058334	93.31662
194.094604	955.451416
195.066605	268.123474
195.102875	80.75177
196.074066	544.966736
196.110657	351.99411
198.126114	206.434677
203.42366	61.611637
204.079712	112.671028
205.087616	101.305222
206.097382	314.400299
207.067108	481.846466
207.101669	244.68074
208.074768	9065.092773
209.045197	93.152016
209.060043	128.632538
209.082336	78207.234375
217.742844	82.412117
222.090057	2774.66626
223.097961	2475.285645
223.866623	45.321159
223.899567	38.35273
223.919571	64.305222
223.937332	71.940613
223.965942	70.581238
223.974472	123.470306
223.986267	138.75177
223.996033	62.976246
224.006226	123.539177
224.013611	51.823036
224.035995	205.235153
224.049927	195.056992
224.069565	284.378418
224.091232	695.854858
224.10643	878260.4375
224.125061	34933.167969
224.231842	93.894302
224.249664	248.197128
224.302643	42.671024
224.331772	157.133743
224.352005	158.219711
224.375153	64.032059
224.400558	34.282661
224.421875	109.666031
224.441116	172.128265
224.456299	415.710175
224.470688	104.833717
224.502121	2436.06958
224.515472	2204.834473
224.568024	55.976246
224.581482	40.188839
224.646378	75.093819
224.922623	42.64727
224.979218	69.02256
225.429276	66.528496
225.436218	45.117577
225.725189	35.729214
242.067291	70.153206
242.097763	94.239693
242.11792	46162.257812
266.117004	102.846794
364.233307	2731.188477
365.236206	415.537933
383.210083	72.081947
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427716
PEPMASS=159.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nonanoyl-chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(O)=O
INCHI=InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
INCHIAUX=FBUKVWPVBMHYJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427716
SCANS=80
23.192127	15.504685
38.014446	24.180971
39.022785	224.752502
39.025497	46.869442
41.03709	39.240135
41.038803	325.694611
41.041569	31.00828
43.054478	50.527107
46.028034	113.309113
51.997368	33.058868
53.013561	25.232096
55.054001	75.385902
67.053703	27.35817
69.070328	42.147614
71.04908	15.607991
73.064301	21.431896
75.043861	39.462902
77.037354	38.662315
79.053177	24.578943
81.07029	57.3326
89.059868	97.367058
93.070168	31.393356
102.092682	400.702576
103.077164	32.972248
158.154221	107.091881
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427717
PEPMASS=396.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=decanoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C25H33NO3/c1-4-5-6-7-8-9-10-18-24(27)26(22-17-13-14-19(2)20(22)3)23-16-12-11-15-21(23)25(28)29/h11-17H,4-10,18H2,1-3H3,(H,28,29)
INCHIAUX=GNQGHLSUZTUNLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427717
SCANS=81
41.038891	150.196594
43.053402	235.545395
55.053951	78.14875
57.069805	1489.45166
67.053955	646.479919
69.068672	320.637024
71.085327	3579.029785
79.053581	186.003815
81.069244	2264.588135
83.085754	575.264404
85.100929	3769.318604
86.102852	78.168167
95.086319	4642.39209
118.067108	98.467064
132.044144	83.134537
137.135071	1036.182617
140.063934	75.624825
152.060745	506.321594
153.070068	166.89389
154.065842	142.94902
155.142807	4115.083008
156.145813	218.979187
167.069473	138.556519
177.059082	90.461861
178.067368	97.945946
179.071503	1196.310913
179.079819	154.958893
180.079498	7724.437988
180.095413	137.47226
182.05954	82.332527
183.066544	634.205261
183.103973	92.529129
184.075333	58.952148
192.078354	209.878296
193.088196	138.768372
194.096191	519.657288
195.10434	128.129333
196.073593	552.316711
196.109772	179.831833
204.079544	134.768372
206.094986	147.297501
207.06813	209.178574
207.104721	209.591187
208.074066	6519.485352
209.02507	131.460464
209.082077	63640.445312
209.09996	105.730927
209.667099	31.120319
222.090759	1716.176514
222.128586	89.846046
223.098633	2295.248535
223.361725	64.369972
223.368576	55.322121
223.422668	85.201805
223.831818	68.02462
223.870499	138.603043
223.877106	39.543343
223.888275	121.26387
223.912994	97.85125
223.947937	69.55481
223.962311	42.750347
223.972458	68.350555
224.009064	119.557556
224.015396	136.437881
224.027237	91.307465
224.037628	119.468529
224.045853	88.869385
224.058899	139.49411
224.073807	156.100906
224.089066	872.022705
224.106186	892752.1875
224.124954	38168.992188
224.233047	52.769764
224.249161	261.156372
224.268982	49.490292
224.328293	99.297501
224.350983	211.147369
224.366653	50.779346
224.401642	47.958862
224.455292	518.178223
224.462311	57.240639
224.469864	143.852722
224.502121	2658.056152
224.520081	1477.68335
224.626236	35.033634
224.6539	37.899097
224.705872	67.817612
224.742126	33.711514
224.764832	37.490292
224.811035	34.13081
224.934509	62.860264
225.042084	54.792995
225.097168	256.206543
225.126297	75.958046
225.248047	39.508057
225.264389	53.946949
225.425598	48.591194
226.045502	36.690361
242.077988	70.081482
242.099518	120.436752
242.117783	57606.265625
243.141525	37.456657
378.247864	2315.159912
379.24826	144.250717
379.255493	142.95076
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427720
PEPMASS=452.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=myristoyl-chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C29H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-22-28(31)30(26-21-17-18-23(2)24(26)3)27-20-16-15-19-25(27)29(32)33/h15-21H,4-14,22H2,1-3H3,(H,32,33)
INCHIAUX=IXGCJQTVCGJVIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427720
SCANS=85
37.49609	111.0
57.069439	702.053101
64.508064	134.0
65.076721	103.0
67.053429	568.79834
68.038788	95.0
69.069603	307.0
71.085602	989.06134
78.494469	111.0
81.069786	872.144165
83.084587	633.0
85.101166	1112.69519
89.05983	353.0
95.086258	2263.566406
97.102486	233.0
102.049774	102.0
105.072166	116.0
109.103561	1281.872437
110.105667	161.0
111.116158	123.321205
111.118958	440.678802
117.0923	94.0
118.064796	130.0
122.720703	110.0
123.118752	371.974731
123.121719	206.025269
125.132607	95.0
132.043625	113.0
133.088364	953.09375
134.091232	99.0
137.13237	234.0
137.135483	336.0
152.062347	523.0
158.058884	245.0
177.110458	309.0
178.065338	226.520782
179.070541	996.923706
180.057678	120.0
180.079819	5845.876465
180.087616	152.0
180.117264	123.0
180.959061	108.0
182.264755	93.0
183.070175	154.0
184.070587	142.0
191.085709	167.0
193.08847	200.0
193.192749	233.0
194.09346	466.0
196.074539	432.290771
196.105591	173.0
196.113342	147.0
198.171509	135.0
199.341339	96.0
202.981155	107.0
207.066406	230.0
207.073959	96.0
207.118683	135.0
208.075104	3359.726807
208.094666	102.0
209.049377	102.0
209.068527	162.0
209.081848	30695.787109
209.105606	98.0
209.116699	115.0
211.203888	1525.929077
214.478149	104.0
216.02565	94.0
219.526031	94.0
222.091751	940.425842
222.119797	99.0
223.09668	723.935608
223.112274	228.0
223.875427	109.526665
223.897888	186.0
223.970703	94.0
223.978683	202.236191
224.009171	115.293106
224.021255	141.031754
224.031906	185.241058
224.033768	211.512054
224.043335	132.0
224.052521	381.0
224.061768	272.752197
224.084076	977.507751
224.091248	532.0
224.106323	645436.0
224.125168	23497.0
224.250137	279.145447
224.263809	159.0
224.319626	146.0
224.441528	97.0
224.502121	2099.0
224.520309	2095.081787
232.9785	96.0
239.148056	713.284729
242.033524	101.0
242.117462	71432.0625
243.100967	149.0
257.971497	100.0
434.307556	3153.071289
435.302063	119.0
435.312164	223.822586
435.375305	574.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427721
PEPMASS=480.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitoyl chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(=O)N(c1ccccc1C(=O)O)c1cccc(C)c1C
INCHI=InChI=1S/C31H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-30(33)32(28-23-19-20-25(2)26(28)3)29-22-18-17-21-27(29)31(34)35/h17-23H,4-16,24H2,1-3H3,(H,34,35)
INCHIAUX=VLYYJOZCAIDVBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427721
SCANS=87
71.085289	404.45575
81.069443	287.270721
83.08577	182.496704
85.101151	615.569275
95.0858	809.937744
95.09343	89.554039
97.102303	128.285202
109.103149	386.704285
123.118668	266.813385
125.133072	75.310806
137.133514	65.935837
151.05426	80.604408
151.149719	76.756767
153.069321	205.98317
166.06395	67.489876
178.061615	177.911133
178.065308	246.503296
179.073288	478.233002
180.080292	2658.28833
194.09433	221.277985
208.073578	1657.885132
209.082092	14169.424805
209.098938	99.151993
216.121368	58.354721
222.090195	926.708435
223.09938	399.753143
223.744904	97.418884
223.801483	67.020248
223.896179	87.891121
223.917496	31.621616
223.927689	82.952675
223.942505	121.252914
223.949738	38.199318
223.985458	132.806641
224.029419	56.0
224.042725	143.439133
224.054993	184.405853
224.074951	290.520599
224.088089	646.495605
224.106247	295668.4375
224.124588	5734.216797
224.352402	29.310808
224.39357	27.22298
224.501923	717.158997
224.519684	1111.795776
225.057297	26.689192
225.087997	91.402046
225.529358	32.043915
239.236328	760.619812
242.117401	40806.480469
437.361633	55.402046
462.337677	1874.619141
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427722
PEPMASS=257.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427722
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427722
SCANS=89
41.037697	67.255577
55.054211	57.957302
57.069252	73.166313
69.068184	167.068298
71.086304	62.90406
75.043053	67.731682
79.05545	66.040314
81.069527	44.49062
83.085175	129.055862
85.100403	99.894707
89.0597	197.634338
93.070847	134.657242
95.086815	66.692818
97.064568	80.984222
97.101311	58.395058
103.077606	73.950508
135.118027	75.27066
256.261993	42.639309
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427724
PEPMASS=340.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Fuamryl chloride_Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(N(C(=O)/C=C/C(=O)O)c2ccccc2C(=O)O)c1C
INCHI=InChI=1S/C19H17NO5/c1-12-6-5-9-15(13(12)2)20(17(21)10-11-18(22)23)16-8-4-3-7-14(16)19(24)25/h3-11H,1-2H3,(H,22,23)(H,24,25)/b11-10+
INCHIAUX=BDKVYMKAANIQFK-ZHACJKMWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427724
SCANS=91
51.024025	82.699829
53.002029	1391.214844
71.012276	873.633118
72.017334	54.00935
77.038071	194.218018
79.054344	63.024239
80.99559	152.490067
89.038399	48.695927
91.053741	108.255104
92.025932	70.090584
92.04789	65.861992
99.008743	9796.875
101.039864	58.053802
105.035942	250.226273
105.070145	208.24469
106.066772	64.719238
115.056816	87.611183
116.051598	81.281357
121.091698	62.599316
146.025238	91.723701
152.062637	196.739029
153.068024	182.990295
154.065323	154.684616
156.080582	105.788376
158.05838	68.787781
166.061401	70.349968
167.070465	94.77314
167.076614	84.055405
174.053635	160.602051
174.058914	74.404182
177.068298	75.598709
178.063751	81.848213
178.076187	174.697586
179.071075	978.916443
179.081177	105.656624
180.079529	7188.208008
182.056595	104.374702
182.096268	100.537033
183.06514	500.023132
183.070786	106.585526
183.102585	524.57019
184.072144	179.82634
190.064285	56.862751
191.071869	686.612183
192.077591	82.045982
193.089508	104.452278
194.058945	77.563553
194.094986	1526.877441
195.06427	103.084076
196.074158	326.840057
197.117874	168.043457
198.126801	1042.172363
202.079681	58.967716
204.074615	109.529694
205.087112	219.899597
206.095688	975.126892
207.066193	375.452576
207.09758	98.701653
208.074127	8830.710938
208.090622	46.465675
209.037399	50.907482
209.082138	41114.6875
221.120193	65.28804
222.090088	4075.711182
222.126007	63.518166
222.464035	49.473991
223.09819	11715.390625
223.156265	46.662846
224.037598	90.1931
224.066833	72.650703
224.07489	80.989128
224.082794	129.840057
224.090088	366.324921
224.106522	196418.296875
224.124939	4645.858887
224.327209	87.168945
224.502563	459.134155
224.521576	545.887512
225.090179	49.539368
233.084763	306.746765
234.089844	165.085281
235.097382	125.662643
236.1082	61.625454
237.08139	52.849987
241.110336	5465.691895
248.105972	654.460388
249.107193	73.232132
249.114517	58.022118
250.118912	107.036224
250.121933	195.285385
250.127945	216.499039
252.100433	115.612228
252.109665	69.746338
258.093414	64.996284
260.103638	61.533325
261.07724	136.567795
262.087555	475.533173
262.092896	83.680313
263.132019	128.745743
276.104401	2256.41748
277.102112	87.543106
280.099548	554.328308
281.104736	70.616966
289.076172	72.267982
294.113678	221.208191
304.101959	618.446228
305.103943	111.903709
322.09433	136.830948
322.112488	14195.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427725
PEPMASS=281.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Linoleoyl chloride [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\C/C=C\CCCCCCCC(O)=O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427725
SCANS=93
23.729622	29.0
31.337727	25.0
45.28561	30.0
53.11607	30.0
56.044022	105.0
58.067513	347.0
60.645828	40.0
65.662445	25.0
66.999619	24.0
70.961472	62.0
72.085487	87.0
76.542046	41.0
81.739525	36.0
83.061523	67.0
86.099358	2316.630127
88.211693	34.0
95.173859	27.0
97.888924	62.0
98.099625	298.416077
100.091644	85.0
108.424294	27.0
109.068375	80.0
109.077644	64.0
110.098366	115.0
111.095253	144.0
122.387779	31.0
123.927292	31.0
126.104988	98.0
133.508987	29.0
139.941727	25.0
150.030548	64.0
151.08992	96.0
152.052017	79.0
158.902039	24.0
159.071243	57.0
165.14389	32.0
168.618546	29.0
169.100662	73.0
181.072769	56.0
203.082047	30.0
206.446701	22.0
208.15657	154.0
208.175705	85.0
208.188431	387.0
214.411835	23.0
222.882568	39.0
236.186005	3686.290039
236.210175	42.0
236.217743	78.0
236.593994	55.0
236.686584	23.0
251.110062	85.0
264.173676	44.0
281.246185	1073.232544
281.257996	71.0
283.856964	23.0
307.527802	25.0
308.951752	31.0
324.65799	22.0
328.337799	37.0
342.327148	32.0
355.38147	25.0
356.871033	27.0
360.022369	23.0
362.653778	25.0
370.985382	36.0
387.605988	25.0
393.884125	27.0
400.933472	23.0
411.328461	22.0
416.330231	25.0
422.710083	25.0
423.964661	39.0
440.383209	24.0
448.741852	38.0
460.427307	34.0
499.639191	35.0
509.592834	35.0
525.002441	28.0
548.717102	29.0
576.769165	35.0
581.715576	37.0
589.00592	22.0
616.762756	23.0
647.971313	25.0
667.735596	23.0
679.81134	23.0
687.245789	24.0
727.702454	23.0
746.949585	25.0
763.988708	27.0
842.109802	42.0
907.243774	26.0
960.787537	30.0
969.637146	25.0
972.779602	23.0
996.167786	29.0
1030.356323	23.0
1064.93811	41.0
1124.854004	44.0
1176.692871	23.0
1186.973755	25.0
1195.425659	25.0
1197.954834	23.0
1288.948364	23.0
1293.305542	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427726
PEPMASS=583.514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-(S)-4-Cyanophenylalanine_1-octacosanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1ccc(C#N)cc1
INCHI=InChI=1S/C38H66N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-42-38(41)37(40)33-35-28-30-36(34-39)31-29-35/h28-31,37H,2-27,32-33,40H2,1H3/t37-/m0/s1
INCHIAUX=MZKBDFLSLLPCAT-QNGWXLTQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427726
SCANS=94
22.043222	70.0
22.451372	66.0
22.452774	51.0
30.536907	77.0
59.599075	48.0
71.088142	218.0
71.982323	75.0
72.269745	88.0
77.404083	81.0
85.102608	265.0
87.047684	86.0
89.041336	58.0
89.063736	3588.031494
89.630219	46.0
91.079224	81.0
103.077583	64.0
107.071175	92.0
118.54744	109.0
121.102768	54.0
122.078667	84.0
125.131409	115.0
127.147102	89.0
128.55838	71.0
131.075027	129.0
132.072495	81.0
132.084961	88.0
132.090637	69.0
132.259659	68.0
133.009628	61.0
133.076767	95.0
133.088654	6796.893555
133.151901	62.0
135.104782	65.0
141.169464	90.0
161.123154	85.0
175.1008	337.166656
175.151794	60.0
177.117599	4876.764648
177.138397	57.0
177.298645	46.0
195.129669	185.0
197.232803	143.0
221.147751	1499.804932
239.157013	623.927612
241.234344	52.0
241.260513	427.566376
245.25856	110.0
250.176819	88.0
265.177582	924.547668
271.109131	73.0
279.098633	73.0
283.188171	1172.27063
283.198303	58.0
284.178802	84.0
285.127686	50.0
285.293457	339.0
291.202667	53.0
295.201752	73.0
305.964722	123.0
309.204346	293.0
321.238403	56.0
325.203003	83.0
327.216492	949.686646
329.325562	177.0
345.319092	61.0
353.228516	136.0
353.238831	65.0
353.283356	52.0
355.223969	47.0
355.29837	100.0
358.312012	70.0
363.299103	59.0
364.256958	67.0
366.219879	71.0
367.24588	64.0
371.206085	70.411766
371.219391	181.0
371.244141	21753.960938
371.265289	96.0
372.725708	54.0
373.344208	88.0
373.357544	60.0
397.363953	85.0
398.257355	68.0
399.236572	67.0
399.25824	67.0
411.064636	54.0
413.3302	99.0
435.384857	84.0
437.303619	49.0
457.307709	70.0
461.403748	83.0
507.434448	47.0
510.330109	71.0
524.588562	73.0
531.467285	77.0
567.467285	1696.958374
583.384644	47.0
583.438293	106.871468
583.453186	55.0
584.391541	66.83036
584.457031	153.0
584.464294	77.0
584.468994	93.0
584.494446	5031.30957
584.569275	120.0
585.285583	49.0
585.340454	114.0
585.403381	194.701416
585.423279	134.0
585.523682	73.0
586.81427	50.0
1151.718262	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427727
PEPMASS=240.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_3-methyl-2-butaen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C12H14ClNO2/c1-8(2)5-6-16-12(15)9-3-4-10(13)11(14)7-9/h3-5,7H,6,14H2,1-2H3
INCHIAUX=YXETZWPHPQIFOB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427727
SCANS=96
38.014843	114.945953
39.022686	247.75882
41.038593	271.085236
44.013329	91.201668
52.017231	86.411659
53.033619	129.898102
53.038158	2480.488037
63.023121	2739.935303
64.018333	78.565483
64.022545	81.511429
65.038231	3327.949707
65.047943	42.496899
67.017685	191.212112
68.013008	602.666321
69.06913	708.529663
72.983414	226.986877
78.03318	857.978088
79.036667	63.744286
79.041527	166.997681
79.975471	75.247391
80.035561	92.488571
80.041824	72.451172
80.049179	29698.419922
80.05764	98.65284
81.033653	759.871155
90.033516	17117.740234
91.041985	185.973114
92.049698	2784.343262
93.05761	25425.074219
93.067459	89.852386
94.05545	144.409531
99.001389	389.266174
101.108826	255.834732
106.030403	4987.669922
108.04641	45790.484375
108.060188	79.153824
108.986	90.309769
109.031998	234.424698
118.031204	1914.911377
120.046349	409.373993
124.04319	94.588341
126.012512	2607.601807
128.028046	1721.241943
136.040817	38283.65625
136.828156	30.968811
154.006195	3315.618896
157.169693	238.49852
171.007523	164.834961
171.956009	38.681908
172.003128	349.692108
172.015167	172993.8125
172.031372	2987.188721
172.198654	48.494804
172.362244	475.506439
172.378311	563.879333
172.771347	27.45738
172.935013	41.46571
174.011566	437.609039
198.219818	85.837852
239.248291	595.86908
240.25351	85.90023
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427728
PEPMASS=242.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C12H16ClNO2/c1-7(2)8(3)16-12(15)9-4-5-10(13)11(14)6-9/h4-8H,14H2,1-3H3
INCHIAUX=BCXRYZLXWKZODL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427728
SCANS=97
43.054508	108.987343
53.038578	982.581726
63.022739	1127.227539
63.026783	74.726601
65.037865	1311.082764
68.013077	161.394943
78.032425	281.949036
80.049225	11766.266602
81.032738	504.110901
90.03363	6346.568359
92.049126	800.076355
93.045967	98.794891
93.057732	12392.65332
99.001648	92.529129
106.030754	2183.157227
108.034889	83.369629
108.046539	18600.132812
108.057449	76.339294
109.044571	73.516472
118.031433	1212.784424
126.013206	1736.781494
128.02829	391.701965
129.030945	53.012657
136.04097	15458.071289
137.042862	215.557449
154.005417	1319.812378
171.006393	63.03545
171.964645	89.65181
172.001358	143.00502
172.015335	89140.679688
174.012146	305.862823
242.094238	6640.042969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427729
PEPMASS=256.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)c1ccc(Cl)c(N)c1)C(C)C
INCHI=InChI=1S/C13H18ClNO2/c1-4-12(8(2)3)17-13(16)9-5-6-10(14)11(15)7-9/h5-8,12H,4,15H2,1-3H3
INCHIAUX=VSOWXLHLSCXUIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427729
SCANS=98
25.9207	29.0
36.538113	32.0
41.038128	132.0
43.053989	119.0
52.019043	58.0
53.038712	513.83075
55.054531	62.0
57.069748	157.0
62.015366	117.0
63.023037	274.0
64.018105	95.0
65.0382	616.020081
65.04454	56.0
67.990456	92.0
68.012421	121.0
69.070267	301.0
73.007629	100.0
78.03421	122.0
80.048485	3124.762695
80.057961	69.0
80.060608	79.0
81.032028	83.0
81.070099	213.0
81.306709	33.0
81.494545	29.0
82.038795	112.0
83.085045	86.0
84.081825	71.0
85.063614	81.0
85.100929	42.0
90.033157	2253.976318
91.034653	39.0
91.05349	79.0
92.051323	182.090912
93.054611	464.0
93.058006	4328.0
93.105576	37.0
94.15789	39.0
95.086143	65.0
97.066933	227.0
97.102097	63.0
99.00164	52.0
106.027084	278.975586
106.031731	498.024414
107.802422	107.0
107.926422	31.0
108.046753	7939.135742
108.055618	95.0
108.08844	96.0
108.145897	31.0
109.032211	121.0
109.055908	90.0
109.106407	51.0
110.106354	77.0
112.123047	82.0
113.099945	78.0
118.028908	138.0
118.03289	88.0
119.035118	99.0
122.107521	73.0
124.041595	63.0
124.119621	81.0
124.126221	51.0
126.010536	756.916138
126.015038	494.083862
128.029572	150.731339
129.250916	29.0
130.160324	255.432434
134.027679	54.0
136.041061	7074.06543
141.99762	29.0
149.134354	75.0
153.12706	127.0
154.005341	420.0
156.141418	98.0
168.144608	64.0
171.005814	75.0
171.65152	72.0
171.868744	31.0
171.970947	73.0
172.01535	37991.539062
172.022095	277.601166
172.100357	57.0
172.875229	33.0
172.880417	33.0
173.637543	32.0
178.183456	44.0
198.19899	70.0
200.198715	70.0
206.743057	33.0
213.242859	56.0
256.112549	254.0
279.250031	31.0
286.614136	33.0
356.552551	37.0
391.533325	33.0
467.80368	31.0
508.346252	30.0
605.347412	30.0
664.453125	37.0
742.281616	33.0
790.016418	33.0
830.675415	33.0
908.782166	30.0
1205.651001	30.0
1278.265625	35.0
1291.531616	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427730
PEPMASS=270.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C14H20ClNO2/c1-3-4-5-6-10(2)18-14(17)11-7-8-12(15)13(16)9-11/h7-10H,3-6,16H2,1-2H3
INCHIAUX=KNYMSBFPBHQDTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427730
SCANS=99
39.022774	177.900879
53.038563	658.134033
54.032898	66.636673
54.041512	80.395699
62.014786	88.119316
63.022137	986.573425
64.017914	90.674721
65.038109	1668.324341
65.045959	64.225365
67.017204	78.288681
68.013214	306.683807
72.984268	63.379833
78.033897	359.541718
79.039955	111.703506
79.998711	68.73172
80.049263	14320.405273
81.032669	323.438934
81.053627	52.809742
81.069717	102.545212
88.976997	65.669312
90.033577	9074.111328
90.040215	29.302145
91.034286	81.55397
91.040688	231.729721
92.049416	1657.636108
93.057686	18164.859375
93.067535	85.99131
99.000298	321.917755
106.030907	3027.48584
107.040268	117.117546
107.981529	24.554949
108.010216	50.955978
108.034561	27.116493
108.046585	33140.957031
108.058861	98.232956
108.062225	49.643528
109.031075	153.313934
109.042976	160.607941
109.057121	66.154022
118.031174	1461.921753
118.275612	22.361185
120.046593	285.80954
126.012825	2871.345459
126.023277	40.067326
127.013489	141.019135
128.023575	126.633614
128.02858	955.786743
136.013794	50.274162
136.02449	48.563705
136.040848	25998.261719
136.046906	151.27153
136.05481	104.807732
137.049103	273.544373
144.019165	56.167366
154.005447	1669.62207
171.005447	111.401009
171.009583	141.300079
171.60997	45.070499
171.838455	22.551268
171.860245	51.957462
171.976852	41.945324
171.984558	53.832443
171.999222	397.080353
172.015564	157596.6875
172.02475	41.144135
172.031372	1763.525146
172.307358	20.229042
172.362946	307.452362
172.37854	416.37204
172.506378	20.352234
172.61792	22.773609
173.188889	26.005095
173.70575	14.839873
186.029205	69.471634
269.295868	123.191711
270.084534	50.299809
270.127899	21324.417969
271.117249	47.634033
271.150391	39.074795
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427731
PEPMASS=308.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C17H22ClNO2/c1-2-3-4-5-6-7-8-9-12-21-17(20)14-10-11-15(18)16(19)13-14/h6-11,13H,2-5,12,19H2,1H3
INCHIAUX=QUQOUEVRANZUQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427731
SCANS=100
53.038048	224.372757
55.053566	185.578522
55.870079	44.314568
63.022865	352.57312
65.038223	1399.088379
66.046333	202.442291
67.016144	117.179283
67.054207	4397.130371
69.069809	87.872284
77.038544	83.74929
78.034821	189.811264
79.05378	846.714355
80.049294	10058.035156
80.053375	109.564651
81.032326	302.084534
81.069756	3713.083252
90.033607	7441.0625
90.04158	139.020264
91.016769	58.752129
92.049805	1872.071411
93.057747	18133.652344
93.069824	361.866608
94.073685	172.243149
95.086548	4120.032227
96.094086	120.87323
99.001144	307.547302
106.030632	2582.22876
107.037125	175.761642
108.011269	94.623466
108.018127	60.440395
108.034531	107.369919
108.046524	38671.191406
108.054344	82.433777
109.032143	272.57663
109.103767	59.185905
111.000298	109.129608
113.018707	86.435669
118.031036	1456.260864
119.037209	135.618729
120.046555	332.293762
126.012833	7604.206543
128.022629	113.556473
130.064789	61.999054
136.040817	40684.527344
137.050735	562.676453
140.02832	302.003235
144.084457	90.370865
145.089188	207.11731
154.005646	18003.646484
155.001633	144.250702
158.095367	69.74929
159.102417	90.453285
171.006882	125.12677
171.860428	43.627247
171.895508	30.397659
171.94368	125.501419
171.960709	170.129608
172.000961	1028.968506
172.015564	293512.9375
172.031998	9396.640625
172.197037	55.313622
172.234085	39.999054
172.292694	47.750237
172.323212	51.184959
172.362152	987.861938
172.379288	953.151184
172.713715	47.251656
172.846863	64.06575
172.951202	69.875114
173.005005	153.952606
173.176483	27.124882
173.519989	32.374645
174.011261	184.360458
180.055939	175.297165
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427732
PEPMASS=310.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CCCCOC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-8-9-12-21-17(20)14-10-11-15(18)16(19)13-14/h6-7,10-11,13H,2-5,8-9,12,19H2,1H3
INCHIAUX=DJBORQKLEDVYOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427732
SCANS=101
36.752544	26.0
43.924595	29.0
48.71088	25.0
53.037357	88.0
54.710979	92.0
55.054531	259.0
63.021767	96.0
65.035789	69.0
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77.003906	33.0
80.048958	1516.717163
80.052307	376.963776
81.033806	92.0
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88.443588	31.0
90.032028	537.744873
91.055374	69.0
92.049332	138.0
93.057472	2642.080566
95.049591	77.0
97.10041	133.0
99.00164	87.0
99.082169	107.0
102.011917	51.0
104.337196	86.0
106.030563	439.029419
106.667229	69.0
107.922325	22.0
108.046417	6619.593262
108.84478	33.0
109.052589	150.463074
109.102287	110.0
117.690132	22.0
118.030739	264.758057
119.014671	36.0
119.088951	68.0
121.104385	58.0
125.111977	28.0
126.011902	321.0
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127.020653	67.0
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135.044495	269.0
135.058777	31.0
135.61084	52.0
136.040771	5526.974121
136.952637	36.0
137.048264	283.550659
145.439392	40.0
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155.998459	48.0
161.095673	916.0
167.874786	73.0
169.123459	91.0
171.007111	111.0
171.404724	43.0
171.807968	62.0
171.827362	25.0
171.990356	68.0
172.003296	98.0
172.015381	48206.765625
172.024002	76.0
172.33989	36.0
172.647003	23.0
172.66774	36.0
172.806488	37.0
172.847992	31.0
172.918045	28.0
173.008881	207.0
173.242554	33.0
173.703857	33.0
173.772797	32.0
174.009583	95.0
176.676056	23.0
177.053955	71.0
183.137833	93.0
185.72789	23.0
190.027069	56.0
197.990692	46.0
203.104996	152.0
209.046356	97.0
218.073761	23.0
226.38707	23.0
233.191025	104.0
274.214111	73.0
310.145996	73.0
310.153076	142.0
310.160339	593.0
311.260559	402.281555
367.00531	30.0
382.724091	22.0
388.567657	36.0
408.341156	22.0
607.407837	23.0
694.863403	22.0
739.746277	27.0
775.243835	31.0
1102.026489	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427733
PEPMASS=284.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C15H22ClNO2/c1-3-4-5-6-7-11(2)19-15(18)12-8-9-13(16)14(17)10-12/h8-11H,3-7,17H2,1-2H3
INCHIAUX=ZXWMBPZNZLRTMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427733
SCANS=102
53.038795	121.0
55.069176	21.0
57.068439	138.0
63.021301	226.481125
64.482361	35.0
69.06945	64.0
69.423325	31.0
74.095848	75.0
80.048973	707.633545
80.058846	48.0
81.069336	42.0
85.099113	42.0
90.033531	444.0
91.05349	58.0
92.049698	91.0
93.058044	871.955017
93.063683	75.0
93.071304	77.0
95.436745	29.0
97.065155	80.0
97.102097	75.0
101.609673	25.0
108.04229	121.0
108.047707	1418.713501
109.031181	79.0
111.000641	39.0
114.745964	78.0
118.03006	137.0
120.046982	86.0
126.012466	210.670456
127.164139	24.0
130.160675	690.81012
130.182465	100.0
130.61058	30.0
136.040192	1848.168945
154.004898	37.0
156.078552	68.0
171.624374	71.0
172.00589	90.0
172.015106	11639.874023
172.033066	71.0
172.043411	49.0
172.415024	42.0
188.487823	21.0
188.969009	24.0
207.993423	26.0
208.370682	34.0
209.414581	27.0
253.748367	27.0
284.142975	167.0
284.296844	81.0
285.185974	76.0
350.665558	29.0
352.978882	25.0
354.777405	31.0
386.382751	21.0
394.678864	30.0
400.008545	22.0
414.6073	24.0
421.909515	25.0
435.608948	25.0
460.062073	30.0
572.037964	23.0
742.832825	32.0
790.377014	27.0
850.810791	21.0
935.473633	22.0
962.870117	25.0
976.644165	27.0
987.710876	23.0
994.093384	32.0
1142.084595	43.0
1154.545532	25.0
1279.567627	21.0
1299.842163	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427734
PEPMASS=298.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C16H24ClNO2/c1-3-4-5-6-7-8-12(2)20-16(19)13-9-10-14(17)15(18)11-13/h9-12H,3-8,18H2,1-2H3
INCHIAUX=UQRRZJHOCARADK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427734
SCANS=103
53.039845	95.944321
55.054867	82.783546
80.048637	854.140137
90.034019	498.714081
92.049812	195.515167
93.05732	1288.214233
106.030624	256.380157
108.046272	2381.13623
126.011971	137.81514
128.027435	376.32428
136.040802	1662.009399
154.007797	161.429153
172.015045	14872.860352
298.160553	254.446671
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427735
PEPMASS=340.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3
INCHIAUX=PFDZHCMFQQMXSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427735
SCANS=104
53.037991	224.213608
63.022114	151.335632
63.024902	55.727787
65.03846	402.145355
66.046455	194.199478
68.012886	79.905678
69.06945	61.016327
80.048973	3809.559326
80.056763	120.61721
81.033516	125.920456
90.033562	3157.249512
90.038757	96.551796
92.049965	1039.306152
93.016212	60.675209
93.057854	11551.597656
93.06517	112.815125
93.071495	128.903763
94.065147	80.373985
99.000801	222.879044
106.030907	1356.827026
108.026512	64.105247
108.046394	18852.859375
108.05732	103.089142
111.001572	100.188911
118.031425	627.611023
120.045448	285.842773
120.185722	13.315723
126.0121	1338.857666
128.028015	980.34259
136.040909	24174.042969
136.054123	146.914841
137.049942	255.765884
154.005234	1917.774658
171.007141	123.256218
171.800369	52.45385
171.992264	136.9254
171.99913	108.678833
172.015167	119559.390625
172.03093	113.963715
172.199905	43.916611
172.98407	45.230598
173.541779	36.577202
174.007233	53.094017
339.763916	70.798691
340.052124	78.206955
340.185791	191.664627
340.209381	70532.421875
340.399506	41.205074
340.444214	33.364773
340.48407	38.428352
341.17334	44.393559
341.234802	19.306746
341.269409	45.063469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427736
PEPMASS=276.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccc(Cl)c(N)c1
INCHI=InChI=1S/C15H14ClNO2/c1-2-10-5-3-4-6-14(10)19-15(18)11-7-8-12(16)13(17)9-11/h3-9H,2,17H2,1H3
INCHIAUX=ZKGPSYNYEGSIEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427736
SCANS=105
39.023201	241.358505
52.018261	320.229401
62.014446	141.778992
63.02285	1905.038574
64.017754	271.070374
65.024216	94.859222
65.026978	106.083519
67.018028	106.134209
67.98877	93.201317
72.983765	638.320618
74.014381	87.459885
74.999565	197.459885
75.022987	453.352509
77.038353	1178.635986
78.033798	92.268417
79.016815	110.818382
79.054024	881.945801
80.013969	176.212616
80.047836	85.811821
87.99276	91.859222
90.007744	41.872356
90.025101	118.163757
90.033577	40898.359375
90.044952	77.00985
91.014565	79.07695
91.036087	350.086792
91.05349	44.872356
92.026451	144.962448
92.050407	302.678253
93.054543	69.805252
93.058853	90.476295
94.029465	233.894135
95.036667	236.210541
99.000687	4168.409668
102.011459	312.401062
103.053856	348.578125
103.05645	500.060089
105.072495	454.427429
106.030571	964.056396
107.03849	78.325676
107.05175	1449.751953
108.986473	95.926331
109.994438	2796.050781
112.981079	121.705322
117.060333	128.641495
118.030815	15651.532227
118.041611	64.281548
118.064903	54.463165
119.049606	189.101379
120.044571	472.826508
122.075279	205.788834
126.012474	73886.726562
127.015144	669.255249
128.027115	117.25766
128.058502	61.651348
128.064682	369.096039
129.072525	190.401443
130.065277	148.942749
130.069153	106.281548
132.082596	317.787201
134.024811	748.531189
136.040253	55.865791
136.980881	52.526985
139.05336	63.671043
141.071991	131.623642
142.006622	148.970459
142.078827	95.466446
143.012161	120.646385
143.085449	59.130924
144.021912	1041.39978
152.061615	340.481018
153.072083	76.607224
153.901581	46.198029
153.935028	64.412476
153.945648	43.338806
153.979477	56.798687
153.993561	794.930115
154.006088	209169.828125
154.02121	5703.070801
154.066605	558.1521
154.179459	60.808537
154.334122	751.738159
154.349396	921.347534
154.526184	45.201313
154.99707	44.402626
155.073792	322.032837
155.199234	40.06382
156.055573	154.793579
156.079269	123.769142
159.008377	786.521912
165.068253	153.224289
166.064377	120.90992
167.071259	128.705322
167.084717	288.104675
168.08078	370.055206
169.091293	100.671043
172.01445	230.644775
182.057602	191.983582
182.093109	137.214096
183.065994	1744.464355
184.10997	339.788879
195.081039	42.258568
196.078125	112.376366
197.082016	162.544983
198.090103	148.466446
212.069366	189.412476
240.100128	551.906311
276.064575	62.996716
276.080353	6687.165039
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427737
PEPMASS=242.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cc(C(=O)OCC=CCO)ccc1Cl
INCHI=InChI=1S/C11H12ClNO3/c12-9-4-3-8(7-10(9)13)11(15)16-6-2-1-5-14/h1-4,7,14H,5-6,13H2
INCHIAUX=XWRLGIPJEHGOIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427737
SCANS=106
44.049389	24.542091
46.06456	125.807129
51.022114	30.053015
56.964745	20.377131
59.048847	23.937199
65.038742	24.643299
70.065056	48.335899
71.059448	29.553846
72.043236	77.902908
72.081261	39.234333
75.022377	358.968262
75.022438	32.724678
76.017082	19.810287
77.036102	34.443974
77.038475	497.995148
78.033287	77.210045
79.054367	83.220718
81.06971	35.892754
82.074753	17.717953
83.059135	18.342035
84.045113	32.086449
84.959244	63.744526
85.064079	17.392168
86.058731	23.930641
90.033943	32.955833
91.054382	133.963455
91.056252	18.798813
92.025749	60.082222
92.048927	34.912201
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100.077263	201.955704
100.080719	27.52409
102.035767	156.949265
103.01944	306.808624
104.051941	37.004082
105.035141	172.050385
105.03653	86.278931
107.051323	26.222151
107.088676	26.413754
108.985008	77.059433
110.999435	47.996529
111.003365	55.170589
113.015541	25.041094
115.055763	26.662907
117.059502	29.266199
118.068184	65.32238
119.014641	306.313965
119.051414	23.850178
119.089607	29.038002
120.02401	219.268875
120.045174	27.715239
125.016777	47.643402
125.988571	50.082581
126.010994	53.051311
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126.068527	24.658308
128.008041	37.823727
130.029709	29.191908
130.04306	26.488752
131.0383	17.287678
131.075211	24.565359
131.088928	32.564106
132.049881	23.27284
135.044113	144.246582
135.047882	58.386528
136.980972	135.830536
136.983963	24.218821
138.009064	58.778587
138.011383	542.24707
138.01683	36.224163
138.997467	61.005497
139.022202	21.974049
140.02417	23.636187
140.027893	122.587799
142.133987	45.233223
143.085419	16.528646
146.061371	31.858854
148.039917	42.708191
151.052856	19.920427
152.01152	19.152058
152.04718	22.760332
152.058502	28.278671
152.063049	120.06424
152.970856	109.714157
152.976135	216.965256
153.004333	19.278238
153.982666	292.893707
154.005798	217.967987
155.044067	18.456104
159.05278	17.626152
166.00412	200.027878
166.041992	31.484953
168.020081	34.238663
169.003937	287.846649
169.027756	27.662058
180.996857	20.399004
181.100067	18.377365
182.035614	19.733004
183.005981	27.657883
183.075226	31.796753
196.00972	29.781406
196.014938	522.918945
198.030563	7190.705566
198.047119	20.052992
209.059006	329.12207
223.153137	27.263666
226.102325	17.158342
241.073273	1605.184937
241.10881	25.661171
241.145172	43.575062
242.069962	35.133373
242.099869	17.465937
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427738
PEPMASS=256.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-Aminoorotic Acid_2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C)OC(=O)c1[nH]c(=O)[nH]c(=O)c1N
INCHI=InChI=1S/C11H17N3O4/c1-3-4-5-6(2)18-10(16)8-7(12)9(15)14-11(17)13-8/h6H,3-5,12H2,1-2H3,(H2,13,14,15,17)
INCHIAUX=BMDLMWANSZOXMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427738
SCANS=107
45.034061	113.577507
77.038261	475.986603
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81.071304	89.608971
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102.0476	77.775772
103.056671	146.160507
105.071983	177.973297
106.066368	63.730923
121.090187	92.179382
127.055466	154.321014
129.070602	117.967735
132.047241	129.227829
139.054611	116.756096
151.053986	136.430389
152.062012	135.40361
153.070831	100.526367
166.064072	207.859161
167.073166	230.865463
167.083664	72.916603
178.06369	265.902405
179.072098	1271.718384
179.085892	103.327309
180.079971	12397.685547
183.066849	657.228149
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194.094971	731.613892
195.067215	110.352478
196.074341	240.243393
197.081879	86.410706
206.092865	97.423294
207.067062	368.141327
208.074265	9794.924805
209.082306	28850.523438
222.090393	1550.981079
224.07814	144.051941
224.106339	87055.898438
224.521454	34.391029
225.078033	35.698662
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427739
PEPMASS=340.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-Aminoorotic Acid_2-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCC(C)OC(=O)c1[nH]c(=O)[nH]c(=O)c1N
INCHI=InChI=1S/C17H29N3O4/c1-3-4-5-6-7-8-9-10-11-12(2)24-16(22)14-13(18)15(21)20-17(23)19-14/h12H,3-11,18H2,1-2H3,(H2,19,20,21,23)
INCHIAUX=KUFYIJSULDMUAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427739
SCANS=108
28.824673	27.0
35.991589	26.0
44.050266	70.0
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294.174652	70.0
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295.202332	124.939758
296.304108	24.0
307.206482	40.0
321.239929	109.0
322.115906	41.0
327.423584	27.0
339.231232	257.0
339.238525	53.0
340.076782	36.0
340.229675	2390.860352
340.26059	127.0
340.300629	35.0
341.200378	69.0
341.22406	48.0
341.247742	50.0
384.931213	26.0
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436.322784	24.0
474.047607	25.0
521.438782	25.0
539.701172	23.0
565.796143	27.0
608.598877	25.0
674.017822	23.0
682.317078	33.0
696.211548	35.0
854.629883	27.0
1087.781494	24.0
1138.841064	29.0
1163.407959	27.0
1190.717529	25.0
1218.71936	25.0
1258.122925	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427740
PEPMASS=259.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C13H14N4O2/c1-4-13(2,3)19-12(18)10-6-5-7-11(8-10)17-9-14-15-16-17/h4-9H,1H2,2-3H3
INCHIAUX=FMBNNNGXVSGYTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427740
SCANS=109
37.0075	149.521698
38.015083	142.345779
39.022942	2233.713135
41.038673	3395.416016
41.04591	24.358624
51.023586	84.383965
52.030495	40.810555
53.002647	116.835114
53.038868	241.71637
54.009964	92.66011
59.048538	37.831459
62.015686	68.53595
63.020607	79.111137
63.022892	413.433655
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64.968857	39.996109
65.014198	47.323357
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65.031128	56.11969
65.038574	19374.203125
65.046623	94.967537
66.034004	88.337585
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67.988396	273.833679
68.013092	85.857605
69.034264	42.544308
69.069908	6055.418945
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118.041145	42.638687
118.045792	90.861526
118.064262	108.753105
119.011299	60.00584
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119.066757	52.837517
119.073143	63.778866
120.033485	25.888832
120.057892	127.223953
121.027664	21650.650391
121.033531	63.410633
121.040009	634.676575
130.038986	92.232674
130.062317	89.303268
131.072922	147.721832
133.037003	59.231323
135.0289	134.565201
135.054169	692.83197
136.037811	519.325317
139.038086	1104.279907
143.068924	55.614098
145.026993	33.763794
145.038559	9808.833008
145.049667	1744.040161
145.086609	82.818542
146.037384	98.57843
146.096649	33.395535
147.913025	40.640522
148.038422	20444.279297
149.03389	3076.026123
149.669937	31.904827
154.063873	41.55048
163.049286	1874.800293
164.043457	32.920521
190.951981	43.004288
191.040176	137.858734
191.056259	68372.546875
191.071594	146.765457
191.188614	23.875252
191.254288	20.387846
191.422714	50.913467
191.439774	92.662712
192.049866	133.741592
200.996796	26.812593
209.067963	69.35704
216.101974	212.260422
259.120636	100.239616
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427742
PEPMASS=261.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C13H16N4O2/c1-9(2)10(3)19-13(18)11-5-4-6-12(7-11)17-8-14-15-16-17/h4-10H,1-3H3
INCHIAUX=YBQPXLYXMCJWGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427742
SCANS=111
39.023033	1229.622681
41.038689	1743.348145
43.054131	2596.729736
51.994915	52.15704
53.01292	31.195082
53.037735	141.466553
53.996796	213.406921
55.054264	162.966171
63.023617	381.492126
63.424725	57.983421
64.018417	164.289597
65.020409	43.369778
65.03833	16758.517578
66.033714	158.646973
66.038757	53.840893
67.988983	146.697845
69.070099	113.992493
71.085266	96.271057
74.014641	123.471054
75.022827	2026.268677
77.038887	468.339264
78.035072	66.82058
79.050049	59.495251
80.024101	131.425949
80.049652	635.92511
81.034195	506.790344
89.039337	70.997223
90.034065	6877.647461
91.041382	126.664055
91.05468	321.103271
92.021332	107.661858
92.049873	13738.664062
92.05587	25.277355
93.033485	2346.177246
93.046814	151.754013
93.060364	112.764114
93.069756	53.948826
94.028915	116.120407
97.027687	186.697205
103.017853	1681.563354
103.018364	132.192978
103.0532	97.885437
105.033974	188.602463
107.013557	170.879349
108.044403	807.221375
111.044594	61.825977
117.037766	45.956387
117.044006	10054.246094
117.054337	41.514339
118.028259	589.821045
118.051849	810.253967
119.011024	63.084736
119.052986	109.72541
119.059761	31324.5
119.069832	59.818626
119.085411	42.274982
120.043671	356.842377
120.057587	99.354774
121.02755	23819.521484
121.096786	52.676666
122.025536	83.819687
132.043961	99.782448
135.03064	249.996582
135.042496	184.608154
135.054398	209.596954
136.037949	381.652649
139.037704	822.674011
145.038345	7477.561523
145.050934	956.88385
148.038071	6535.13916
149.033447	3072.834961
163.049164	2032.070679
164.045517	37.82275
190.958466	54.919926
191.026169	47.624374
191.038803	143.736176
191.045639	116.613106
191.056488	70803.75
192.625748	22.182608
218.094452	68.335213
218.118195	10496.94043
260.240265	27.756205
261.137543	12735.456055
262.147797	27.403395
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427743
PEPMASS=263.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C12H14N4O3/c1-8(17)9(2)19-12(18)10-4-3-5-11(6-10)16-7-13-14-15-16/h3-9,17H,1-2H3
INCHIAUX=WUTOCMCGWOGHIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427743
SCANS=112
45.034298	70.863159
55.054016	385.315796
65.038597	2161.405273
73.064957	190.608383
75.02195	163.333511
90.034302	1217.143311
92.049377	1821.601074
92.05777	110.418945
93.034035	310.814972
108.045868	138.770111
117.043716	1824.795898
117.053207	113.286316
119.059906	3746.325439
121.027008	1810.601685
123.090073	696.477661
145.038406	1400.406128
145.050629	476.786163
148.038361	1728.277222
163.047943	325.370453
191.056381	8950.738281
220.098236	466.162018
263.11853	265.128693
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427744
PEPMASS=263.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1,2-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C12H14N4O3/c1-2-11(17)7-19-12(18)9-4-3-5-10(6-9)16-8-13-14-15-16/h3-6,8,11,17H,2,7H2,1H3
INCHIAUX=BDXXPOKNUTYACE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427744
SCANS=113
39.02248	113.059372
43.054409	155.732849
55.053455	220.86702
63.023064	81.004768
65.038559	1868.681519
75.022804	120.537613
77.038231	94.739647
90.034386	1236.73584
90.038818	119.014214
92.050064	1591.472778
93.032303	196.008759
93.035484	60.807518
103.018288	115.653244
107.059074	47.420197
108.044403	148.044662
117.033867	23.415684
117.043854	1784.769775
119.059494	4256.888184
121.027534	2217.314209
121.038864	185.17717
123.091667	336.868011
130.028976	55.190784
136.037781	45.25819
139.038361	131.746033
145.038162	2286.177246
145.047058	152.3983
145.055237	71.775536
148.037842	1491.021606
149.033401	211.40451
163.050247	166.910812
191.056	8711.870117
220.097687	770.025146
263.115723	341.316864
263.216736	221.605972
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427745
PEPMASS=275.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C14H18N4O2/c1-3-4-6-11(2)20-14(19)12-7-5-8-13(9-12)18-10-15-16-17-18/h5,7-11H,3-4,6H2,1-2H3
INCHIAUX=RPXZQZIPNSDVSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427745
SCANS=115
24.886192	88.0
25.522209	105.0
27.615122	103.0
29.01368	89.0
30.417933	107.0
31.034861	73.0
32.552467	74.0
38.01479	88.0
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65.038506	9181.042969
65.048531	123.0
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74.014252	239.0
75.022514	519.354675
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80.025856	86.0
80.049377	356.0
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92.058563	85.0
92.06163	81.0
93.033577	2075.5354
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102.035164	78.0
103.017273	1304.0
104.55603	75.0
105.028709	125.0
106.028046	83.0
107.011795	293.0
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108.042892	932.699097
108.046715	190.300903
112.406784	79.0
112.791016	75.0
116.579865	102.0
117.004234	86.0
117.037323	104.0
117.044022	8552.040039
117.057381	112.0
118.024696	133.88414
118.027901	432.115875
118.042641	92.0
118.05143	883.0
119.059883	33915.066406
119.065529	86.0
119.348839	88.0
120.0429	282.0
120.045898	307.0
120.056976	109.0
121.027786	16878.652344
121.039703	249.0
122.029022	288.894287
122.039124	88.0
130.064774	100.0
133.037796	160.0
135.052811	178.0
135.05571	246.0
136.038559	960.085693
139.037567	1031.0
139.045547	117.0
145.038666	9941.740234
145.049286	1240.654297
147.965652	102.0
148.03804	17348.234375
148.914383	113.0
149.033371	2936.948242
163.02475	115.0
163.049881	2978.0
163.061279	115.0
164.070801	100.0
191.056213	78395.3125
191.073334	175.0
191.140167	78.0
192.052582	573.555298
232.134552	3795.283203
260.134369	76.0
274.269958	78.0
275.154327	788.540283
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427746
PEPMASS=289.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C15H20N4O2/c1-3-4-5-7-12(2)21-15(20)13-8-6-9-14(10-13)19-11-16-17-18-19/h6,8-12H,3-5,7H2,1-2H3
INCHIAUX=XKHQBIXPIIPVAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427746
SCANS=116
21.191397	33.013489
39.023251	502.380859
39.03524	18.87711
41.038624	812.553955
43.054146	808.922974
55.053928	120.543602
57.069645	1965.880493
57.078522	54.022377
63.022301	96.811546
64.79686	33.016121
65.038513	8465.650391
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66.033691	55.520962
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73.006996	60.102829
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78.033638	111.272141
79.018433	65.567192
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80.049362	567.161194
81.032921	243.243423
83.011902	39.036182
90.03392	3527.519531
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93.033485	2055.427002
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103.017693	931.312195
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105.034172	753.217407
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120.044495	229.456436
120.057251	228.623413
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132.044281	932.14801
132.069778	45.333179
135.029907	58.416054
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135.054092	396.006378
136.038849	442.798737
136.041931	16.017982
139.033371	44.753494
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145.038803	9455.714844
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148.038315	11493.125977
149.033585	2601.785645
163.049393	2347.272949
164.046936	103.308128
190.984695	42.924942
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191.038544	95.610527
191.056076	83412.492188
191.073669	275.031525
191.422073	79.098457
191.437729	140.544128
191.581512	24.439703
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192.049271	42.95145
192.374054	19.894279
242.250336	52.188549
245.787079	35.967537
246.150497	5978.424316
247.146851	96.76857
289.153229	99.474648
289.169556	10114.823242
289.215546	39.130348
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427747
PEPMASS=327.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C18H22N4O2/c1-2-3-4-5-6-7-8-9-13-24-18(23)16-11-10-12-17(14-16)22-15-19-20-21-22/h6-12,14-15H,2-5,13H2,1H3
INCHIAUX=LYIQQSBCQYAFPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427747
SCANS=117
39.023235	338.729584
41.038525	366.573517
43.05545	95.820526
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63.022667	108.587852
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81.027679	46.247326
81.033775	53.729858
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90.034492	1636.753418
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92.049469	5888.716309
92.057579	256.702942
93.0336	1269.175415
93.044846	131.640549
93.069527	1032.953369
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102.032814	129.610641
103.017532	538.072266
104.050201	46.822594
106.063438	81.293068
107.011765	198.958878
107.059975	105.333672
108.019844	99.87899
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109.098221	167.388336
111.042816	54.187119
117.043831	5191.760254
118.025757	181.752472
118.030121	137.523422
118.052399	493.909271
119.046532	85.362213
119.059608	11379.84668
119.065163	35.31303
120.04158	84.686134
120.058945	177.293594
121.027405	17865.246094
121.038666	375.865601
122.032944	262.662903
122.043167	77.846252
130.026459	438.591095
130.062576	163.11264
132.041397	211.34375
132.04364	296.753296
133.0383	81.797539
135.052902	307.506744
135.057205	94.446007
135.113708	135.865616
136.038483	382.387085
137.130432	289.003876
139.037766	896.818665
139.041107	86.310577
142.065491	155.732574
144.077499	50.491478
145.038651	7422.046387
145.049652	1133.854248
147.061661	69.911285
148.037872	15407.915039
148.054657	66.904495
149.043091	429.035553
156.080109	121.450996
157.0746	93.469116
163.049896	1341.880981
170.098297	26.338894
174.055984	40.437035
190.911469	73.518692
190.971146	42.939018
191.022949	45.677044
191.036346	138.125534
191.042816	202.023239
191.056244	104064.96875
191.0728	626.382385
191.422409	147.774719
191.437195	240.605286
191.510117	29.828482
191.825974	36.904411
200.071655	96.485138
214.088745	55.469631
240.173599	88.695641
256.265778	42.883045
284.167419	618.916443
326.380524	389.401031
327.186035	416.835114
327.385376	161.931091
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427748
PEPMASS=329.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CCCCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C18H24N4O2/c1-2-3-4-5-6-7-8-9-13-24-18(23)16-11-10-12-17(14-16)22-15-19-20-21-22/h6-7,10-12,14-15H,2-5,8-9,13H2,1H3
INCHIAUX=RBKMPKTUOJJDTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427748
SCANS=118
39.022758	97.936951
41.03817	143.427765
55.04723	106.990425
55.054478	2521.912842
55.05862	113.431763
65.038612	1224.865967
69.070053	831.487915
75.021736	92.0
79.055061	155.592972
81.07077	155.208298
83.085457	1166.624878
90.035255	200.300873
92.050095	2073.391357
92.059448	98.684753
93.032356	331.029541
94.027496	74.291298
95.085243	159.189148
97.101425	491.550812
103.018768	242.519547
106.063187	120.36393
107.085052	183.917801
108.043747	268.956909
117.044571	1257.136475
117.066582	57.893059
119.059944	5257.65332
121.028015	3731.652832
121.040588	101.786118
121.095383	74.36393
121.099785	120.354347
131.058228	133.082199
131.070343	82.193939
132.043579	251.326706
135.056381	108.344772
135.117081	120.776535
137.128555	111.917
139.03743	302.215424
145.038651	2089.927979
145.050629	260.126099
148.038086	4244.003906
149.042969	108.135674
150.05603	158.500397
163.049316	718.424194
190.084503	76.116524
191.056137	25063.238281
286.182709	1213.450439
311.257141	86.072624
329.202545	1653.921753
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427749
PEPMASS=303.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C16H22N4O2/c1-3-4-5-6-8-13(2)22-16(21)14-9-7-10-15(11-14)20-12-17-18-19-20/h7,9-13H,3-6,8H2,1-2H3
INCHIAUX=CFKUHLLETYXPMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427749
SCANS=119
39.02298	462.397614
41.03867	2028.996704
43.054424	3106.625244
53.013695	80.491051
53.039513	251.596313
54.010399	78.22834
55.054077	474.839996
55.057117	145.645477
55.990513	76.885826
57.069904	3311.690186
63.022667	342.126648
65.03862	21859.660156
65.05011	81.543312
65.494545	25.464924
66.033463	166.176086
67.990738	109.420906
68.013374	190.365814
69.033722	321.55014
69.069748	323.82251
71.085274	2683.61377
75.023125	959.529358
77.037666	469.523376
78.033607	204.066055
80.012321	154.086624
80.026047	214.192566
80.049507	1188.234985
81.032738	463.314941
83.0121	113.133484
85.101624	115.876175
89.996811	79.75518
90.034401	8616.083984
91.042007	236.185822
91.053833	333.572021
92.049835	27256.332031
93.033798	5037.152344
93.04483	542.036438
94.028084	241.594147
94.07457	61.903721
97.028435	416.568024
102.033737	264.21582
103.017433	1724.780151
104.049736	96.386536
105.034706	71.140305
106.028572	131.185745
107.012039	1102.106812
107.034966	133.412659
107.058662	128.4814
107.062202	66.140305
108.044487	2102.297119
111.043854	185.652084
117.012695	29.508945
117.044411	20746.421875
117.054527	98.210449
118.028244	548.575256
118.051361	1491.951416
119.023643	244.933945
119.046051	231.719391
119.059898	80405.179688
119.074272	138.037201
119.365433	27.745527
119.39045	26.254473
120.032181	90.22834
120.044006	692.684143
120.056015	390.852875
120.952103	37.438797
120.975319	37.973869
121.01384	119.773071
121.027763	51096.171875
121.040207	546.264099
122.034149	553.446594
125.021454	138.851456
132.043732	898.183167
133.038086	82.358994
135.030579	401.762085
135.054031	798.544861
136.038254	1730.233643
139.037506	2040.834229
145.038895	25979.416016
145.050247	2543.526611
148.038269	34430.492188
149.033691	7471.049316
150.055923	226.96138
163.049393	7281.946777
190.914261	41.76342
190.949234	32.649246
191.008499	54.781311
191.041077	666.753662
191.056534	207278.671875
191.073547	5300.000488
191.186554	26.859699
191.421585	646.646423
191.438538	861.877502
191.465515	40.911957
191.609894	63.40443
191.844162	42.535076
191.984863	27.0
192.626678	34.535076
240.236496	127.726219
259.184875	245.845596
260.16626	9124.087891
261.180542	73.379135
272.168579	59.87759
303.185272	5522.359863
303.274231	68.508949
304.295074	41.420902
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427750
PEPMASS=317.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C17H24N4O2/c1-3-4-5-6-7-9-14(2)23-17(22)15-10-8-11-16(12-15)21-13-18-19-20-21/h8,10-14H,3-7,9H2,1-2H3
INCHIAUX=LQCLNDGYDDKRHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427750
SCANS=120
41.038906	447.135803
43.054276	726.353821
55.052574	93.262123
55.054817	127.275131
55.06345	73.738251
57.069588	303.340149
65.0383	3268.891846
71.085472	197.801636
74.014938	29.341459
75.024055	62.909573
77.038254	85.385803
80.049301	131.166733
83.085571	73.130974
85.100883	461.86084
90.033279	93.311951
90.033836	1416.822144
92.049606	4927.452148
93.033829	717.232483
102.032089	61.138371
103.014938	162.701477
103.019333	240.780289
104.023422	71.44812
108.040466	82.705475
108.044395	261.734772
117.044022	3526.338867
118.026833	131.198608
118.050995	252.275787
119.012611	63.309734
119.059563	18880.039062
119.072556	27.148167
120.043846	111.913895
120.056664	119.066193
121.027596	9098.672852
132.043106	192.388077
133.103439	37.373138
135.043121	44.943447
135.055603	281.220276
136.038162	237.484055
139.036407	332.603424
139.039688	236.355972
145.038635	5576.091797
145.050781	454.398682
148.038452	7384.456543
149.03299	1314.940063
149.040146	69.291985
163.049698	1610.399902
191.056168	50032.507812
191.391632	34.347847
191.411133	33.139252
247.244583	21.929749
274.184479	1403.316162
317.201721	1628.10498
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427751
PEPMASS=331.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C18H26N4O2/c1-3-4-5-6-7-8-10-15(2)24-18(23)16-11-9-12-17(13-16)22-14-19-20-21-22/h9,11-15H,3-8,10H2,1-2H3
INCHIAUX=WZXHPFIPMVRVCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427751
SCANS=121
25.304844	77.0
30.057131	36.0
39.023338	85.0
41.038551	508.0
43.054157	97.0
55.70142	89.0
57.066853	105.0
57.070324	554.0
65.038269	1643.782227
65.047607	55.0
66.034904	94.0
69.031563	66.0
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85.101433	833.383179
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93.035133	193.988861
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102.033165	65.0
103.017555	250.890411
107.013412	108.0
107.035187	75.0
108.044487	215.0
116.978622	70.0
117.044586	2530.357422
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118.025658	95.0
119.031075	99.0
119.043991	56.0
119.059708	17020.189453
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121.027664	6376.838379
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123.042847	52.0
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136.037491	500.863647
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146.097153	75.0
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148.037949	4194.667969
148.05954	86.0
149.021561	84.0
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150.054428	553.171692
150.810715	45.0
151.4888	40.0
161.194382	71.0
163.048965	1948.69873
163.05957	113.868935
164.042984	75.0
174.087219	106.0
178.123962	49.0
190.466873	33.0
190.829269	35.0
191.03923	88.0
191.056351	45149.839844
191.078781	76.0
191.091064	74.0
191.318909	55.0
191.542801	33.0
192.050079	144.0
192.49852	32.0
193.558182	35.0
244.20459	61.0
284.290009	109.0
288.184509	82.0
288.200562	1224.011475
289.193756	43.0
322.453827	48.0
330.198029	73.0
331.217194	2805.766602
332.227112	77.0
332.39621	77.0
385.953674	55.0
525.15802	35.0
1081.362671	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427752
PEPMASS=499.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_behenyl-alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C30H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-36-30(35)28-23-22-24-29(26-28)34-27-31-32-33-34/h22-24,26-27H,2-21,25H2,1H3
INCHIAUX=UHYORGQVEJRGMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427752
SCANS=123
71.085114	79.525116
83.084351	54.298988
93.05867	31.046783
97.100838	95.994583
111.115814	99.188087
117.042892	198.359406
119.059685	6109.499512
119.070137	71.686546
130.159027	238.731705
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163.049759	858.980957
191.055527	444.883636
427.410095	166.654388
456.385406	241.617477
471.397644	156.521851
499.367004	69.903404
499.377014	124.921021
499.401154	6801.537109
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427753
PEPMASS=359.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C20H30N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-26-20(25)18-13-12-14-19(16-18)24-17-21-22-23-24/h12-14,16-17H,2-11,15H2,1H3
INCHIAUX=BSYPGTFIQXWKGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427753
SCANS=124
41.038883	196.937744
43.05479	750.56543
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104.049568	534.704346
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106.065948	567.714111
108.043762	182.269882
108.080444	144.709656
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117.044029	2224.031006
119.02079	61.331181
119.034935	93.290115
119.045464	138.99118
119.059639	36019.214844
119.069229	45.354412
119.072716	41.174622
120.04351	208.231064
120.055893	77.027298
120.059158	307.968201
120.070358	135.620239
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145.049362	458.06897
145.076233	57.564728
148.037674	889.614746
149.034119	519.954956
150.054138	2773.016113
152.069244	456.852295
163.049255	4013.213867
164.058853	89.625381
176.067368	52.603214
191.055893	11228.609375
191.086273	23.273758
287.253265	140.893677
298.266022	21.376131
316.230164	1532.548706
359.247955	11518.754883
360.239105	39.054848
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427754
PEPMASS=303.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C16H22N4O2/c1-2-3-4-5-6-7-11-22-16(21)14-9-8-10-15(12-14)20-13-17-18-19-20/h8-10,12-13H,2-7,11H2,1H3
INCHIAUX=CPQVTOCAWLNJDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427754
SCANS=125
39.02264	348.963013
41.026314	71.939812
41.03825	134.589661
42.022964	55.116306
42.033943	2312.47168
44.049446	649.307495
56.050098	231.70314
58.020802	74.236679
58.042229	73.0
58.065189	17534.013672
58.130573	36.849533
59.243557	33.507523
65.038475	16879.722656
66.033684	214.064255
68.04911	1498.971313
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71.072739	572.481262
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79.018311	116.845459
82.027985	251.972748
82.064751	150.424149
83.013222	85.045143
83.06073	148.664902
84.000031	63.041069
84.022377	71.571785
84.029007	96.39122
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84.080627	163867.25
84.091614	926.476196
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84.234001	57.673038
84.32325	305.703125
84.335304	226.5634
84.525398	27.447336
84.533058	112.838554
84.728714	29.582758
84.783623	33.015045
84.945457	49.120377
85.077248	363.141083
85.194305	85.481499
86.056755	116.658501
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86.085068	531.827209
86.089096	86.87606
86.096413	167492.28125
86.107483	595.418823
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86.224693	46.61285
86.304726	73.638878
86.341919	186.525406
86.353531	181.634811
86.486443	30.015047
86.69352	37.372101
86.697632	38.642944
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90.033669	161.733231
92.049759	10415.172852
93.033745	20983.160156
95.011215	99.684013
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106.064667	110.924767
110.057922	145.157837
111.042992	311.038239
111.046608	139.180557
111.090454	438.199677
113.106155	124.361122
119.060242	239.884933
120.043648	46178.570312
121.025467	433.677429
134.059372	916.526978
138.053513	3039.946533
145.038422	221.158615
147.053925	1864.078613
147.951141	95.802559
147.99115	57.071163
148.0056	81.210655
148.013367	78.725082
148.02774	261.030762
148.038208	158979.921875
148.139679	38.020794
148.212143	34.969906
148.315292	43.029762
148.360168	158.49939
148.374619	107.33387
148.900574	26.015047
149.031998	128.601868
149.206848	53.653923
154.1306	183.398132
173.033386	340.940125
175.085739	1026.878052
177.065247	3789.155762
202.097137	169.350845
203.081161	561.804749
205.096603	553.773682
212.101028	55.477428
219.112686	107.664902
230.092941	788.302002
230.129303	314.627899
230.137543	43.597805
231.105255	98.627899
231.111679	109.075233
232.110657	819.395081
246.126373	157.387146
258.125916	4532.298828
258.160919	37.0
260.141571	1151.258423
274.162659	67.603775
303.185791	812.497925
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427755
PEPMASS=289.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C15H20N4O2/c1-2-3-4-5-6-10-21-15(20)13-8-7-9-14(11-13)19-12-16-17-18-19/h7-9,11-12H,2-6,10H2,1H3
INCHIAUX=XETZNSCOGOSCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427755
SCANS=126
65.038513	1669.782959
77.037216	102.474525
77.04052	83.423576
92.049698	6093.044434
92.060005	139.178864
93.034927	539.511292
102.032204	424.42865
102.03595	240.57579
118.052231	509.967285
119.059616	10625.404297
120.04361	2118.157715
129.043732	1135.652954
130.038803	304.398651
147.054611	45192.527344
147.070618	32.489773
148.038895	2492.904297
175.086182	22066.029297
205.099136	267.118286
219.11496	210.347336
289.167969	365.780945
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427756
PEPMASS=295.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C16H14N4O2/c1-2-12-6-3-4-9-15(12)22-16(21)13-7-5-8-14(10-13)20-11-17-18-19-20/h3-11H,2H2,1H3
INCHIAUX=LURBNCWFMXYIKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427756
SCANS=127
50.015354	170.65538
51.023014	398.199341
53.038673	151.61972
61.007885	80.322083
63.023064	368.901917
64.017632	62.846035
65.038727	239.367538
66.033134	127.482201
75.021797	61.664169
76.030334	4014.825684
76.982056	53.843811
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77.038414	12468.808594
77.046501	60.227673
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78.03373	79.497055
78.04673	56.514656
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79.061592	77.858604
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90.034157	7264.964844
90.044289	84.166634
91.018105	282.851868
91.041702	1312.300537
91.05439	150.486359
93.068527	48.817337
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102.034103	285.200287
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102.05098	55.173763
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103.047836	62.623325
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104.02523	5066.342285
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106.038162	63.300003
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167.084213	123.523949
168.056152	2568.749512
169.100662	569.246033
171.043259	766.598999
173.044815	54.453091
178.046234	194.756943
178.076035	335.403442
179.070084	42.996899
180.055573	26.466404
180.080353	508.640564
181.064453	458.944336
181.074768	95.498337
183.044357	58.565292
191.054901	87.667969
193.076035	435.509644
194.094315	129.872864
195.042923	237.66655
195.091415	1974.355225
196.110611	80.752701
197.059921	227.722977
197.07106	58.964157
197.096268	388.57666
199.076706	65.209305
205.07312	172.17717
205.078171	88.75486
206.085266	611.574463
207.068054	65.988724
207.077591	50.955616
207.091919	6194.421875
207.106827	83.747147
208.084915	30.674667
210.066971	76.186172
221.109451	88.276779
223.123505	496.758728
224.107101	48.259308
225.092316	744.824402
225.105774	93.911079
235.064957	113.305817
252.104446	4229.758301
267.115082	39.722008
295.046112	15.897432
295.101562	60.631306
295.107819	43.362061
295.122437	15177.530273
295.376434	24.156313
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427757
PEPMASS=261.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC=CCO)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C12H12N4O3/c17-6-1-2-7-19-12(18)10-4-3-5-11(8-10)16-9-13-14-15-16/h1-5,8-9,17H,6-7H2
INCHIAUX=RVXYAEWTDUIIHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427757
SCANS=129
31.989771	90.759705
37.007969	125.526314
38.001511	99.113029
39.022621	1101.759521
41.038723	1726.244507
41.041504	159.813904
43.054443	541.213135
53.001446	92.427521
62.015675	89.558235
63.022858	644.469849
64.018692	225.49527
65.010056	39.978863
65.033699	139.520889
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74.014687	345.918457
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76.017235	183.345978
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78.033073	701.738831
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86.095757	133.68895
90.00824	77.190681
90.034187	12627.501953
90.042213	165.912003
91.055069	101.074203
92.049728	7202.412109
93.031883	264.279572
93.044624	346.010803
102.0336	4453.09082
102.043282	145.17688
103.016914	379.665955
104.048988	742.225586
106.02652	97.943489
108.044586	89.660919
115.052643	100.364113
117.044014	20518.125
118.029327	62.0
118.050583	600.085449
119.059631	17915.814453
119.06971	79.335632
120.04277	476.134521
120.056503	83.148407
121.027306	2555.361328
130.028214	8660.699219
130.039505	1706.754517
130.0616	57.706642
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135.054382	380.506287
136.037613	155.855484
145.038681	16139.081055
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148.038132	3579.036133
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163.049408	1269.799927
169.080063	109.430969
191.056137	5041.442383
191.07402	44.946938
200.071854	157.678818
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427758
PEPMASS=249.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_1,3-propandrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCO)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C11H12N4O3/c16-5-2-6-18-11(17)9-3-1-4-10(7-9)15-8-12-13-14-15/h1,3-4,7-8,16H,2,5-6H2
INCHIAUX=XNGFPGQCDXTLMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427758
SCANS=130
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41.038696	326.048523
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102.033783	732.121887
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119.059799	8421.681641
120.044739	152.187378
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148.038208	749.784302
161.056122	128.387939
163.049881	337.986145
188.070343	82.69397
191.055756	3100.504395
206.082489	110.234535
249.197128	67.261208
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427759
PEPMASS=230.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trans-L-4-Hydroxyproline_heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)[C@@H]1C[C@@H](O)CN1
INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-16-12(15)11-8-10(14)9-13-11/h10-11,13-14H,2-9H2,1H3/t10-,11+/m1/s1
INCHIAUX=UVUGNBWSDCUEJY-MNOVXSKESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427759
SCANS=131
20.444534	33.0
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229.176392	70.0
230.12439	52.0
231.108856	50.0
272.114746	35.0
344.897369	35.0
847.931641	32.0
1088.77002	34.0
1135.7323	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427760
PEPMASS=236.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trans-L-4-Hydroxyproline_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)[C@@H]1C[C@@H](O)CN1
INCHI=InChI=1S/C13H17NO3/c1-2-9-5-3-4-6-12(9)17-13(16)11-7-10(15)8-14-11/h3-6,10-11,14-15H,2,7-8H2,1H3/t10-,11+/m1/s1
INCHIAUX=WWNYMBXBVDEJST-MNOVXSKESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427760
SCANS=132
32.57613	31.0
32.718201	37.0
33.213894	64.0
34.038929	107.0
41.037712	114.0
51.521473	42.0
54.010479	88.0
58.066277	104.0
68.049736	92.0
69.035698	51.0
77.034828	102.0
77.039833	158.0
78.159508	27.0
79.054016	704.0
79.056793	142.0
82.039368	84.0
84.247124	37.0
86.097412	87.0
91.054222	343.01001
93.070824	41.0
95.086609	69.0
98.059776	73.0
99.092415	45.0
102.093048	79.0
103.056175	219.0
103.059441	118.0
105.035179	58.0
105.072754	1247.691772
105.076363	105.406792
106.036674	94.0
106.067497	625.693237
109.10363	89.0
109.652611	75.0
118.067406	42.0
118.1371	35.0
118.92231	75.0
119.08828	357.0
120.082542	549.0
120.594772	48.0
121.080658	62.0
121.088875	634.589172
121.092125	848.410828
121.103455	52.0
122.098595	245.0
123.047081	67.0
128.064758	82.0
129.071518	455.164795
130.067307	342.0
131.073608	633.721436
131.076981	741.278564
132.084854	247.0
132.473129	51.0
133.013062	104.0
134.098312	932.373108
143.072891	63.0
143.087051	98.0
144.082458	99.0
145.095566	78.0
145.100327	86.0
146.096909	413.0
148.086578	64.0
150.099548	96.0
155.091278	67.0
156.079727	482.0
156.924911	78.0
157.088837	2558.927246
157.106644	61.0
159.106384	83.0
161.059937	39.0
162.127701	213.741074
162.137268	33.0
163.1073	101.0
163.113327	134.0
165.180283	28.0
166.133926	29.0
169.636551	29.0
171.104935	219.0
172.111496	7844.769043
172.122284	172.0
172.196884	31.0
173.095245	81.0
173.111237	227.883591
173.187424	30.0
174.245926	36.0
176.080551	81.0
176.104538	141.0
189.657822	28.0
190.121841	8336.567383
190.136414	90.0
190.156372	143.0
190.292892	80.0
194.08992	73.0
208.117554	51.0
208.18161	92.0
217.660339	32.0
218.11525	990.642273
218.960754	48.0
219.04982	106.0
219.114075	92.0
235.17662	51.0
236.116287	167.0
236.132614	407.354156
236.172852	211.285095
236.179062	142.714905
236.202148	98.0
237.148315	188.0
245.773605	33.0
249.730896	28.0
300.803345	35.0
305.215759	33.0
339.956757	30.0
346.531891	40.0
395.098022	27.0
429.60376	33.0
464.194519	27.0
507.635071	32.0
935.461548	32.0
1056.438354	29.0
1062.813599	37.0
1181.460205	32.0
1186.634277	31.0
1291.498413	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427761
PEPMASS=132.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trans-L-4-Hydroxyproline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1C[C@@H](C(O)=O)NC1
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427761
SCANS=133
28.181097	20.0
29.01263	46.0
32.034397	71.0
37.967983	28.0
67.422836	21.0
71.928131	73.0
100.061333	31.0
110.073524	120.0
110.640503	28.0
118.98687	24.0
131.112839	107.0
218.569626	32.0
232.372055	25.0
244.881851	29.0
250.370605	22.0
252.324463	27.0
307.29129	35.0
308.253723	25.0
308.733765	25.0
317.447296	26.0
341.497528	23.0
354.498779	29.0
357.790741	29.0
361.555542	21.0
454.78772	21.0
461.062317	25.0
497.432343	31.0
514.45343	23.0
522.169189	25.0
525.242188	28.0
621.681274	22.0
693.334778	33.0
749.934692	22.0
805.308533	25.0
938.539062	21.0
951.146179	24.0
1004.628601	21.0
1021.536194	28.0
1091.995239	31.0
1153.148438	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427762
PEPMASS=284.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C18H21NO2/c1-13(2)14(3)21-18(20)16-11-7-8-12-17(16)19-15-9-5-4-6-10-15/h4-14,19H,1-3H3
INCHIAUX=UEGSIDKNDUUCAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427762
SCANS=134
41.037605	105.472061
43.054115	481.952667
51.022915	124.121277
113.038345	90.092743
115.057137	142.11058
139.056595	633.522278
140.050629	89.079842
140.056381	89.113983
141.070389	185.895386
151.056122	379.858521
166.064896	901.596497
167.057251	51.00951
167.072495	14743.072266
168.0466	76.435196
170.057297	48.296078
170.095886	61.574314
177.054749	160.064209
178.064377	1183.892334
180.080139	56.611176
195.066345	4194.95459
195.081299	56.435196
195.969437	58.33194
196.014603	45.407845
196.032806	101.065392
196.057785	313.668671
196.074539	162888.90625
196.091934	1729.463745
196.276352	92.046371
196.319366	77.814507
196.444855	370.443512
196.462784	484.02066
196.551895	34.953629
197.331451	31.694412
197.366699	25.870392
209.084229	67.278236
214.085495	251.882263
284.168823	47.481567
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427764
PEPMASS=286.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_1,2-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C17H19NO3/c1-2-14(19)12-21-17(20)15-10-6-7-11-16(15)18-13-8-4-3-5-9-13/h3-11,14,18-19H,2,12H2,1H3
INCHIAUX=ZWJKSDXTUUPKNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427764
SCANS=136
39.022308	63.750896
41.037888	63.224319
43.017265	63.748829
43.055241	96.954277
55.054039	1797.410645
55.0602	75.814476
65.039474	85.025375
67.05368	79.587822
71.048531	76.292137
73.064331	1394.798584
75.023064	91.22924
77.038551	474.934601
78.043762	95.409714
81.070442	136.792786
89.037567	338.871796
90.033936	72.220001
91.053978	57.549969
92.049332	185.596741
93.055817	65.236755
95.087425	179.512894
97.065216	74.275841
101.039635	213.100418
115.05645	869.500793
119.089058	79.930038
121.102013	64.863846
127.052544	56.398151
128.050568	865.966675
139.049225	56.240013
139.055588	1407.365723
140.05159	952.185242
140.061508	181.384521
141.056488	60.305088
141.065277	114.781807
141.070648	1392.482666
151.055573	1250.831421
152.060104	245.230179
153.058289	101.555031
154.063919	149.947876
166.065659	3189.608887
166.857895	59.368565
167.072571	61735.769531
168.067749	84.95327
170.059677	219.037018
170.094238	129.505753
171.098938	56.108246
176.047241	101.975906
177.056641	303.656525
178.063644	5187.4375
180.081879	151.098892
194.059952	198.341873
195.045975	117.830971
195.054642	110.329033
195.066666	18243.175781
195.081985	99.139137
195.09053	113.776505
195.250778	61.062119
195.545044	63.292233
195.670547	82.24411
195.67923	53.016006
195.922394	74.374886
195.940903	48.905094
195.94873	52.351551
195.957657	63.811108
195.965012	88.764061
195.974777	83.039185
195.99379	102.243111
196.023041	66.40065
196.03009	77.632538
196.040359	74.162689
196.059769	1051.800415
196.074753	670571.5
196.09227	24879.386719
196.185654	104.153137
196.209045	225.312042
196.286652	111.844208
196.36969	67.199974
196.4021	330.761993
196.417831	118.887589
196.445023	1919.882324
196.461731	1156.567261
196.64119	69.942039
196.790695	50.594563
196.874664	48.544662
196.967407	64.831154
197.064957	54.897419
197.572296	64.440308
207.061462	56.231606
208.171585	95.067596
209.092499	52.171783
213.076233	485.155334
214.085098	2378.647949
215.086304	137.31781
226.117065	107.654388
234.086746	81.335449
235.089005	47.739765
249.110489	116.356262
250.116837	80.820618
250.12442	63.968475
268.13681	1096.196167
269.135895	76.243698
286.129486	52.087376
286.136505	225.767319
287.120636	51.227161
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427765
PEPMASS=382.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-9-10-16-21-28-25(27)23-19-14-15-20-24(23)26-22-17-12-11-13-18-22/h11-15,17-20,26H,2-10,16,21H2,1H3
INCHIAUX=LQXNLXJCUFFZJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427765
SCANS=138
57.069233	219.401978
71.083504	142.241928
102.046501	89.558311
115.057091	134.013657
116.054756	149.08313
139.055328	295.919373
140.050385	194.710922
140.064362	74.052109
151.052277	93.462776
166.064377	468.780396
167.072266	4512.826172
172.114182	415.558777
178.06459	611.467957
195.066193	2982.656494
196.010681	35.796528
196.027328	171.82991
196.044479	125.777908
196.058533	408.709839
196.074585	158915.453125
196.091446	830.265564
196.186996	60.485115
196.445663	214.027313
196.462219	255.598801
197.045853	29.584368
197.230377	29.98263
197.630768	27.0
213.079651	171.394547
214.0849	1827.699829
381.272736	193.173706
382.278717	282.212097
383.282562	40.779156
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427766
PEPMASS=312.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C20H25NO2/c1-2-3-4-5-11-16-23-20(22)18-14-9-10-15-19(18)21-17-12-7-6-8-13-17/h6-10,12-15,21H,2-5,11,16H2,1H3
INCHIAUX=VTPXALLJIJSSOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427766
SCANS=139
57.069668	619.496948
115.055702	70.351051
128.050049	78.674568
139.055222	110.939766
151.0578	197.171844
166.064987	208.579468
167.072906	4842.691406
167.08548	110.085854
170.093414	89.599617
178.064499	260.855286
194.058731	70.537476
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195.991791	40.500954
196.047684	108.910332
196.057327	76.912239
196.074463	92401.914062
196.443878	53.023712
197.386169	39.524666
214.085938	615.599121
253.167877	118.297905
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427767
PEPMASS=318.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C21H19NO2/c1-2-16-10-6-9-15-20(16)24-21(23)18-13-7-8-14-19(18)22-17-11-4-3-5-12-17/h3-15,22H,2H2,1H3
INCHIAUX=XWRYNGLALORWCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427767
SCANS=140
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128.049973	596.478271
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139.055206	3668.319824
140.04921	925.08783
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195.884918	215.0
195.898056	128.0
195.938904	167.13736
195.953644	191.0
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196.006424	165.0
196.021286	214.818726
196.028427	259.822327
196.030548	310.483612
196.039413	584.393982
196.041214	620.190002
196.050461	429.263153
196.058502	1185.293091
196.063385	1893.706909
196.074402	2284024.0
196.091919	116680.0
196.136948	811.98877
196.189468	149.482758
196.209076	1286.0
196.283432	427.035248
196.303772	973.723633
196.371063	138.0
196.386444	596.410156
196.400558	1887.0
196.4151	736.400024
196.43457	480.0
196.444412	6489.0
196.455811	8793.50293
196.463028	1038.571411
196.95723	115.0
197.042389	118.0
197.052551	128.0
197.058929	150.0
198.070709	148.0
318.153625	187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427769
PEPMASS=214.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=CC=C1NC2=CC=CC=C2
INCHI=InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)
INCHIAUX=ZWJINEZUASEZBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427769
SCANS=142
51.022236	339.637512
63.021179	94.317619
63.022762	224.169128
64.019287	65.52494
65.03801	261.766113
77.038216	1880.61731
84.081909	65.585358
89.038658	440.35376
91.041573	288.06131
91.054077	269.942932
92.02652	405.671387
92.050842	184.832031
92.058479	73.167961
95.087105	76.574829
113.041977	106.012505
115.056122	2609.824951
116.052536	200.474152
127.056213	403.10733
128.051773	1648.157227
130.067444	65.981697
139.056335	4160.022461
140.050873	1300.74939
140.062637	919.032227
141.054535	91.80497
141.071213	1651.388672
151.054199	1420.221069
152.050461	456.248962
166.064957	12826.650391
166.075073	37.367241
166.087128	46.259956
167.031464	62.396339
167.043106	112.036606
167.072571	106519.46875
167.283478	44.167961
168.091888	133.600906
177.055008	726.620361
178.064209	3068.434326
194.058197	243.330872
195.066788	14755.091797
195.079269	195.611435
195.097061	48.871395
195.809601	33.871395
195.872635	37.603661
195.926193	49.674603
195.939285	43.842564
195.972794	79.028831
196.032562	75.761093
196.05838	587.346619
196.074982	272999.8125
196.09166	8511.833984
196.277618	60.028831
196.385666	64.06041
196.44519	876.694214
196.46286	832.03241
197.064468	58.545998
197.415527	28.128605
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427771
PEPMASS=330.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CCCCO)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C19H23NO4/c21-13-7-6-10-16(22)14-24-19(23)17-11-4-5-12-18(17)20-15-8-2-1-3-9-15/h1-5,8-9,11-12,16,20-22H,6-7,10,13-14H2
INCHIAUX=UBIMXFKYUPCCSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427771
SCANS=144
77.039185	64.213104
79.055603	177.083817
81.069695	213.517914
139.055542	176.360687
142.088089	80.688217
166.065079	419.436646
167.072342	2315.064209
178.064285	236.152435
195.069458	794.998962
196.019775	54.602615
196.030243	52.744984
196.074432	52239.960938
196.091522	51.106552
196.228485	46.042797
197.070786	248.087097
198.068237	29.056768
214.084991	262.958099
284.166565	62.347599
331.217987	162.79747
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427773
PEPMASS=284.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC=CCO)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C17H17NO3/c19-12-6-7-13-21-17(20)15-10-4-5-11-16(15)18-14-8-2-1-3-9-14/h1-11,18-19H,12-13H2
INCHIAUX=MSZMAYPSDINPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427773
SCANS=147
39.023037	151.457657
41.038326	163.97374
43.053829	449.459351
65.038483	65.351936
71.04895	236.979126
77.037941	254.945221
89.038078	70.994087
92.026421	406.529572
92.049614	275.234406
93.05658	162.260666
94.065956	82.302032
104.051666	136.011826
115.056328	617.383484
117.05883	109.495735
127.055649	91.935654
128.049667	89.237694
128.064194	67.653969
129.072098	122.639526
139.055145	1022.436951
140.050827	393.558197
140.061691	112.419571
140.068924	105.516083
141.06958	520.890442
144.080948	202.305328
145.087769	117.792435
151.054932	829.858215
152.046585	71.979645
152.066681	42.917927
166.064301	2550.647705
167.072464	34530.621094
168.094955	122.870651
170.095978	452.759338
171.096542	42.697964
177.054581	338.540039
178.063385	2255.004883
180.08136	530.638062
191.069153	157.38739
194.056641	61.917927
195.066528	18815.091797
195.083649	57.416283
195.603149	58.038082
195.880676	35.219959
196.014771	42.252132
196.034851	115.422195
196.046417	74.527908
196.058243	618.509338
196.07486	285203.8125
196.092087	6126.396484
196.285339	77.194252
196.382935	35.736046
196.390945	60.104649
196.444977	765.181885
196.462326	1034.826782
197.028625	61.604069
197.06723	73.208138
197.218231	43.560078
197.292099	37.961918
197.516251	26.956007
197.680023	30.043993
204.079422	1295.352417
205.085648	219.164154
206.058411	875.924927
206.096024	60.510178
207.059067	130.522003
207.066879	143.604065
207.099579	104.985558
208.073166	61.395931
209.077835	61.032173
213.078186	1746.368408
214.085098	1950.701782
217.085526	269.478668
218.09642	146.093719
219.066635	82.976364
220.075546	118.31057
220.111557	188.98848
222.126083	422.173553
224.071442	179.647934
228.082016	93.246223
230.093826	134.820602
232.072128	568.090271
233.082626	3510.054199
233.099213	100.970451
234.091248	243.165176
236.107971	150.652908
245.081696	61.856205
246.092316	1010.113037
247.084641	76.02626
247.095993	250.686813
248.1082	2315.503662
266.118866	78.674324
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427774
PEPMASS=330.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCCC(O)CO)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C19H23NO4/c21-14-16(22)10-6-7-13-24-19(23)17-11-4-5-12-18(17)20-15-8-2-1-3-9-15/h1-5,8-9,11-12,16,20-22H,6-7,10,13-14H2
INCHIAUX=TZBFNGWUWFPAER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427774
SCANS=148
24.032722	39.0
43.017262	69.0
55.054588	228.0
57.033344	69.0
59.04932	102.0
67.049873	33.0
67.944794	33.0
71.084633	64.0
77.038322	93.0
78.041824	107.0
79.053276	146.0
79.055855	96.0
80.055939	123.0
81.069656	2361.666748
83.011017	54.0
85.064201	71.0
86.095627	106.0
89.059448	81.0
89.821754	43.0
90.976776	82.0
98.984314	100.0
99.082085	180.0
100.077049	53.0
100.08593	117.0
109.064362	75.0
114.859222	33.0
116.108246	84.0
118.085541	90.0
119.037376	97.0
121.103378	96.0
126.099449	105.0
127.057388	71.0
127.078522	34.0
129.147781	51.0
132.111115	60.0
133.082458	65.0
134.061447	186.0
135.787811	39.0
136.636429	35.0
140.049179	97.0
140.997665	90.0
143.081207	56.0
144.082535	105.0
152.617035	44.0
156.110443	75.0
164.043808	55.0
165.058807	38.0
166.065918	89.0
167.071732	1355.677856
167.103851	152.0
172.096207	47.0
175.019394	56.0
176.042892	59.0
178.062515	183.0
178.104126	41.0
179.067947	66.0
185.067871	72.0
192.107803	87.0
192.147461	66.0
194.296585	42.0
195.061066	124.934425
195.071655	44.0
195.092316	65.0
195.732285	79.0
195.833069	38.0
196.018127	37.0
196.040237	42.0
196.074615	43222.746094
196.105164	62.0
196.445221	31.0
197.115097	71.0
197.403336	39.0
197.41304	40.0
198.149857	75.0
199.107956	59.0
200.287521	36.0
203.913391	31.0
211.093567	77.0
214.085419	966.049622
216.053818	79.0
217.083313	64.0
235.08638	46.0
243.142242	82.0
257.208862	92.0
266.145447	87.0
272.142914	58.0
273.174286	46.0
284.15863	190.0
285.195801	60.0
288.089203	59.0
294.151581	98.0
297.220886	48.0
301.120605	58.0
301.905304	33.0
312.15918	62.0
329.219208	54.0
330.140045	33.0
331.119598	39.0
331.133972	56.0
331.218353	72.0
331.227356	67.0
706.452637	32.0
790.608032	38.0
1235.060303	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427775
PEPMASS=272.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_1,3-propandrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCO)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C16H17NO3/c18-11-6-12-20-16(19)14-9-4-5-10-15(14)17-13-7-2-1-3-8-13/h1-5,7-10,17-18H,6,11-12H2
INCHIAUX=QVTSUEYBLATCKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427775
SCANS=149
41.038593	315.707916
61.007263	127.258705
63.022644	68.284721
77.038284	434.265137
78.045662	75.264748
85.007584	91.0
89.033546	66.2248
89.037987	317.179749
91.041977	132.496521
92.026794	287.110931
92.049522	156.345566
93.058029	100.695312
113.039574	176.620346
114.047318	76.854156
115.056198	1386.443115
120.04644	148.442642
126.048035	100.708313
128.050858	572.928772
139.045502	73.7882
139.056	1692.541138
140.050049	1068.630005
140.054337	346.155884
140.063675	540.266541
141.069824	1379.274048
142.066818	98.348251
151.054947	1542.046997
152.047699	122.052223
152.063538	210.589706
166.065048	4993.943359
166.997711	26.715281
167.010757	77.5634
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167.072556	75445.507812
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170.056534	85.821182
176.047592	78.556435
177.05455	580.483643
178.063858	5995.135254
178.07486	90.08593
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180.083359	68.185783
194.058243	448.953308
194.803268	86.331627
195.034195	27.105898
195.066666	20452.982422
195.508163	89.934044
195.821701	55.516487
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195.876602	114.802132
195.914917	51.397583
195.962585	105.658615
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195.995468	153.437881
196.009491	95.529495
196.016235	106.661407
196.028061	109.934044
196.037079	214.730148
196.045547	80.2248
196.062988	1836.732056
196.074707	825804.5
196.092346	34441.664062
196.208755	152.330948
196.284195	135.922897
196.302582	97.81514
196.387405	124.907104
196.40094	580.108704
196.414627	129.000931
196.434921	209.073853
196.445007	2263.651367
196.456329	2509.876709
196.462723	623.821838
196.700195	42.370647
196.871582	50.808174
196.968857	34.87413
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197.038361	59.198792
197.248428	31.0
197.345444	46.662331
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197.587997	28.483511
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208.076385	76.643776
226.119781	94.839806
236.108948	213.566132
237.110138	113.026009
254.119019	567.871094
255.123322	46.761265
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427776
PEPMASS=242.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(C(NC2=CC=CC=C2C(O)=O)=CC=C1)C
INCHI=InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
INCHIAUX=HYYBABOKPJLUIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427776
SCANS=151
77.038185	431.998413
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204.080414	210.264862
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224.040817	56.533344
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224.106461	121197.085938
224.906677	24.867558
242.119263	103.827057
1189.75	23.715729
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427777
PEPMASS=340.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C22H29NO2/c1-5-6-7-12-17(3)25-22(24)19-13-8-9-14-21(19)23-20-15-10-11-16(2)18(20)4/h8-11,13-15,17,23H,5-7,12H2,1-4H3
INCHIAUX=GZWRAQNNFLPCPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427777
SCANS=152
57.068745	300.692108
57.072628	192.285797
179.071472	74.143761
180.078598	1431.192261
183.071487	154.939621
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208.07402	1601.599731
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224.079285	62.080261
224.086594	201.202423
224.106125	73126.929688
224.127197	149.473831
224.5047	49.937897
225.126373	38.526165
241.107513	80.786011
242.116791	757.500122
340.227051	250.472122
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427778
PEPMASS=378.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C25H31NO2/c1-4-5-6-7-8-9-10-13-19-28-25(27)22-16-11-12-17-24(22)26-23-18-14-15-20(2)21(23)3/h8-18,26H,4-7,19H2,1-3H3
INCHIAUX=WBBDIQYUGJHFSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427778
SCANS=153
67.054047	128.129852
71.08445	106.777275
81.070244	410.660034
95.085205	185.55455
208.075119	156.39946
223.098236	425.432983
377.329529	183.838593
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427779
PEPMASS=380.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CCCCOC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C25H33NO2/c1-4-5-6-7-8-9-10-13-19-28-25(27)22-16-11-12-17-24(22)26-23-18-14-15-20(2)21(23)3/h8-9,11-12,14-18,26H,4-7,10,13,19H2,1-3H3
INCHIAUX=AJOLSDHQGIVNDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427779
SCANS=154
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264.140472	85.0
268.26825	56.0
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276.140808	102.0
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334.261841	37.0
336.266205	261.237518
336.270264	346.254272
344.238586	44.0
344.568176	39.0
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362.249908	1038.791382
362.255463	820.799683
379.325226	39.0
380.254791	148.0
380.266724	132.0
380.328949	50.0
381.266571	54.0
963.026123	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427780
PEPMASS=354.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C23H31NO2/c1-5-6-7-8-13-18(3)26-23(25)20-14-9-10-15-22(20)24-21-16-11-12-17(2)19(21)4/h9-12,14-16,18,24H,5-8,13H2,1-4H3
INCHIAUX=AVAQMZRQCSOKAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427780
SCANS=155
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224.632065	29.0
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225.258041	26.0
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266.66098	27.0
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322.26358	50.0
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355.286133	1214.525635
362.408356	28.0
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706.584167	35.0
716.659424	25.0
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838.147766	25.0
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891.675903	27.0
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990.947205	26.0
994.260864	28.0
1027.160522	28.0
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1052.641968	51.0
1142.906006	24.0
1144.470825	33.0
1221.03418	34.0
1251.837524	29.0
1287.272583	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427781
PEPMASS=410.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C27H39NO2/c1-4-5-6-7-8-9-10-11-12-15-21-30-27(29)24-18-13-14-19-26(24)28-25-20-16-17-22(2)23(25)3/h13-14,16-20,28H,4-12,15,21H2,1-3H3
INCHIAUX=QYMWXTQVHLOCGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427781
SCANS=156
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241.110626	447.083252
242.117798	1815.572754
409.301056	1089.399902
410.306671	1896.93103
411.182129	22.880247
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427782
PEPMASS=346.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccccc1Nc1cccc(C)c1C
INCHI=InChI=1S/C23H23NO2/c1-4-18-11-5-8-15-22(18)26-23(25)19-12-6-7-13-21(19)24-20-14-9-10-16(2)17(20)3/h5-15,24H,4H2,1-3H3
INCHIAUX=VWVYIIXGAKPKRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427782
SCANS=157
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225.0466	80.853683
225.07933	78.973549
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346.183594	300.365967
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427783
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Nc2ccccc2C(=O)OC(C)C(C)C)c1C
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INCHIAUX=UMEAGWFLADHMMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427783
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242.117111	3403.289062
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253.16597	1316.077026
294.188721	38.805847
311.192108	1042.130859
312.201538	1095.491821
312.244232	298.722168
313.202148	65.565125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427785
PEPMASS=314.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Nc2ccccc2C(=O)OC(C)C(C)O)c1C
INCHI=InChI=1S/C19H23NO3/c1-12-8-7-11-17(13(12)2)20-18-10-6-5-9-16(18)19(22)23-15(4)14(3)21/h5-11,14-15,20-21H,1-4H3
INCHIAUX=IQASIVZSXNHIIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427785
SCANS=161
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297.17337	78.0
314.184753	37.0
440.135956	38.0
1016.645081	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427787
PEPMASS=312.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MNFVKBPDOPDLGP-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017427787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427787
SCANS=163
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274.124573	1448.143066
275.130341	158.842926
276.140991	6053.425781
294.15094	654.214294
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427789
PEPMASS=300.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Mefenamic acid_1,3-propandrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cccc(Nc2ccccc2C(=O)OCCCO)c1C
INCHI=InChI=1S/C18H21NO3/c1-13-7-5-10-16(14(13)2)19-17-9-4-3-8-15(17)18(21)22-12-6-11-20/h3-5,7-10,19-20H,6,11-12H2,1-2H3
INCHIAUX=GDOFGBFSCXQATO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427789
SCANS=165
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282.162079	135.66748
283.157776	97.852928
283.166321	78.758545
300.160858	108.773598
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427790
PEPMASS=267.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-Pyrazinedicarboxylic Acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1nccnc1C(=O)O
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INCHIAUX=HUHMTJRVTHYFPE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427790
SCANS=166
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169.02388	861.561157
226.128387	74.266396
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427791
PEPMASS=337.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-Pyrazinedicarboxylic Acid_2-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCC(C)OC(=O)c1nccnc1C(=O)O
INCHI=InChI=1S/C18H28N2O4/c1-3-4-5-6-7-8-9-10-11-14(2)24-18(23)16-15(17(21)22)19-12-13-20-16/h12-14H,3-11H2,1-2H3,(H,21,22)
INCHIAUX=AGBWHSQGIYBFAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427791
SCANS=167
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427792
PEPMASS=337.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-Pyrazinedicarboxylic Acid_lauryl-alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1nccnc1C(=O)O
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INCHIAUX=SBGPMKSNUHLENM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427792
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427793
PEPMASS=239.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-Pyrazinedicarboxylic Acid_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)c1nccnc1C(=O)O
INCHI=InChI=1S/C11H14N2O4/c1-2-3-4-7-17-11(16)9-8(10(14)15)12-5-6-13-9/h5-6H,2-4,7H2,1H3,(H,14,15)
INCHIAUX=FUYNDOKGKMCVTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427793
SCANS=169
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152.008484	42.723038
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253.772949	16.702839
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427795
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427795
SCANS=171
43.017303	1779.078491
51.022972	186.437988
53.038727	89.437988
65.037666	340.761108
75.021385	91.445854
77.038155	1098.698975
78.04615	1356.219238
89.039604	96.736244
91.053146	600.42511
91.056267	260.320465
92.027382	144.070755
93.03463	102.229263
107.051598	164.794327
110.039314	477.988617
121.067451	4140.708984
125.060555	157.480347
125.064499	97.27948
149.059952	1471.227783
167.069839	678.361633
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427796
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427796
SCANS=172
77.038765	260.020538
91.055511	107.028122
152.062363	91.319633
153.070602	242.906982
168.055481	150.659821
215.019608	233.316391
233.03363	95.639267
251.048965	114.96106
327.081696	2134.888672
368.210815	99.65657
369.130646	528.79126
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427797
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427797
SCANS=173
79.053917	731.686584
81.069084	806.470459
83.048439	1230.218628
91.05407	1836.872925
93.069885	1553.030151
95.086433	850.223694
97.065796	6136.810547
99.045227	1377.453613
101.025154	3535.288574
103.056442	184.519821
105.071465	3374.526123
107.050194	607.443726
107.087326	1991.846313
109.066704	3956.955078
115.056877	803.899536
117.071732	1270.478638
119.087692	6066.241211
121.066917	16351.916992
121.103035	539.973694
123.082565	4247.04834
128.063858	893.675781
129.071533	1747.776489
131.087372	2838.069824
133.066849	869.374146
133.103073	2053.959717
135.08197	3480.691895
135.119232	621.689697
137.09668	824.780518
141.070877	1170.159668
143.086182	2932.737061
145.065826	560.268311
145.101837	5236.227539
147.081131	2954.027344
147.117111	2243.252441
149.096497	1318.157959
149.133743	250.014389
151.075607	556.183655
153.070648	365.488098
155.085892	2063.976318
157.06459	484.902283
157.101028	3444.057861
159.079742	1836.396118
159.116837	3188.187012
161.095993	2332.387695
161.132004	686.351074
163.111404	4378.564453
165.069153	373.734924
167.085175	1052.981079
169.100677	3334.625732
171.080032	1435.354126
171.115891	2651.140381
173.095337	3276.348145
173.131073	1223.800171
175.110733	2355.360107
177.089767	501.558685
177.126053	613.81842
179.084457	324.567993
181.099777	1536.175659
183.07811	236.051437
183.115189	2837.029541
185.094711	1806.100464
185.13118	2268.361328
187.110931	5059.76123
189.125656	1453.088379
191.10643	344.017334
193.084152	121.817619
193.099396	569.362549
195.115097	1894.868896
197.09436	688.739197
197.130386	1607.404663
199.109543	1643.625732
199.14743	934.906555
201.126724	2205.846436
203.104675	415.733948
205.098877	260.157776
205.120132	1116.054565
207.115799	1097.994751
209.095032	306.785309
209.131729	2218.077393
211.110123	1618.170166
211.146454	879.737183
213.12648	2979.813721
215.142822	799.493164
217.122391	324.9263
219.114883	193.855438
219.137573	388.202881
221.095978	182.945358
221.131287	1025.676514
223.110886	617.971558
223.147537	2247.049805
225.127075	2827.626709
225.162613	563.28772
227.141312	1932.51709
229.100296	124.296295
229.158752	982.660034
231.137253	1089.590088
233.131012	411.421783
235.145996	344.101105
237.128937	397.20163
237.163925	348.641388
239.105255	488.000153
239.142456	4303.930664
239.178421	364.225433
241.122055	186.188126
241.158859	10878.552734
243.138641	353.652008
245.118027	154.666336
245.153351	667.182617
246.139359	119.369385
247.149078	639.272217
249.122314	127.289185
249.129227	329.628754
249.164612	2006.660889
251.143738	2289.932129
253.123383	217.590485
253.159531	1134.227417
253.196838	155.758606
257.1539	360.416931
259.168762	333.678467
263.144348	1229.380127
263.180939	895.108398
265.160828	1656.83374
267.13797	602.602661
267.175842	7190.298828
269.156433	747.026978
269.191986	3193.037109
273.151459	384.641815
273.164246	639.528625
276.153534	164.044083
279.174774	775.031677
281.156036	2263.80542
281.192657	4442.289062
283.177307	153.424026
285.150177	148.961426
285.187439	1564.675171
287.203796	1088.552612
291.177521	6050.729492
297.188263	2134.363525
299.166504	511.533875
299.204254	2113.98877
301.182648	252.24762
309.189301	19771.517578
311.166779	197.978394
315.197052	446.296448
315.202972	254.812332
327.200409	22252.503906
345.211517	5440.961426
369.211029	3278.475586
387.221222	2268.904785
405.231171	15802.870117
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427798
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427798
SCANS=175
39.022049	47.61705
50.015114	224.041611
51.022427	1370.637817
52.016739	74.042068
53.002392	55.358719
53.037846	76.931602
63.022141	60.888229
65.038063	696.358032
74.014381	569.492432
74.016457	75.635551
75.010849	101.232162
75.022736	3405.4021
75.031746	18.494421
77.038094	2887.792725
78.033615	307.012604
88.02919	25.517626
89.038216	538.127869
90.040169	52.967987
91.054596	2193.17334
91.058601	34.95253
92.050049	83.999893
92.05954	74.155884
100.03334	57.348106
101.040306	2642.564941
101.04821	133.904022
102.035439	1214.999023
104.02874	62.540131
116.050919	72.297394
117.060059	2377.63501
118.067642	4655.272949
119.052788	72.536949
127.042702	275.45697
128.044434	28.96357
128.051773	5686.958008
128.063049	69.232185
129.047562	427.824249
129.048752	49.095123
130.04216	259.805603
144.043915	63.619064
145.053879	69.129074
146.061234	14898.166992
147.058105	49.984859
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427799
PEPMASS=165.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-coumaric acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=C(C=C1)C=CC(O)=O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
INCHIAUX=NGSWKAQJJWESNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427799
SCANS=176
20.11347	28.0
22.533243	27.0
26.6378	38.0
33.174816	28.0
41.039249	77.0
42.033154	59.0
45.886093	32.0
49.840366	25.0
58.302422	35.0
59.006699	77.0
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65.037674	935.392517
65.696922	25.0
66.046875	90.0
69.04303	70.0
72.936646	77.0
73.561546	27.0
74.014992	52.0
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81.069138	81.0
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84.958794	69.0
91.052628	154.0
91.055618	186.0
92.04847	1393.987793
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93.039726	27.0
93.057327	243.488373
93.058441	272.988892
94.039909	197.664566
94.043594	127.335426
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100.935188	31.0
104.759697	27.0
107.049957	232.0
107.061722	117.0
108.085114	53.0
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120.046951	4072.593018
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128.898651	40.0
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136.075836	469.512177
137.060959	922.0
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148.048035	84.0
158.642563	33.0
164.072739	77.0
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170.894501	29.0
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186.450241	48.0
237.670303	33.0
241.086914	29.0
255.791992	25.0
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315.215332	37.0
361.141907	31.0
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370.471375	31.0
374.41095	27.0
396.677612	34.0
399.062836	39.0
409.233704	31.0
412.868256	29.0
445.270966	35.0
576.185242	27.0
590.783264	26.0
645.47998	29.0
649.215515	34.0
660.240845	35.0
694.908081	29.0
728.556213	30.0
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842.727661	29.0
870.743225	29.0
899.419312	31.0
911.97821	27.0
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1000.314026	33.0
1035.486816	30.0
1053.554077	27.0
1076.848267	26.0
1088.154785	29.0
1129.085571	26.0
1215.304565	35.0
1233.197144	39.0
1250.735474	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427801
PEPMASS=96.0446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427801
SCANS=178
50.013622	269.178619
51.023045	673.224121
78.033371	1643.597168
96.045425	338.604645
97.040337	135.150635
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427802
PEPMASS=325.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427802
SCANS=179
39.021511	81.669533
44.048935	97.045982
53.037979	419.196472
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55.053974	175.795853
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93.070389	265.578827
94.06469	829.681213
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107.087685	275.749878
108.082764	2128.706543
108.094337	122.489899
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115.055489	324.315674
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119.076393	70.522995
120.082306	420.058441
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130.066071	110.205406
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134.098312	1169.652466
134.105911	94.669533
136.075928	223.708191
136.113281	1918.202271
138.128586	1108.065918
141.059128	150.46109
142.068115	276.485596
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152.108459	114.205406
154.065186	437.903107
155.075745	174.419403
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158.059189	824.69574
160.075394	12492.524414
160.086945	71.967957
162.09166	329.766388
166.063034	98.82077
166.066422	106.636436
166.121765	3191.445557
167.072723	458.830109
169.051804	254.005493
170.058868	182.344833
171.068176	279.815399
172.075577	3687.535645
172.092209	81.590454
174.054764	778.246826
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180.081573	315.889099
182.058121	115.452507
183.062668	203.55748
184.074005	3123.907715
185.083038	207.403473
186.05275	441.488129
186.090637	1993.464111
188.068619	1156.043945
189.076859	2260.245117
193.085907	90.239006
196.073776	426.63623
196.09726	97.045982
197.066879	74.271599
198.089874	1490.360596
199.085312	404.399261
200.070312	200.247101
202.084442	604.930786
204.080154	76.978523
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210.090347	467.106506
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212.10965	94.531586
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222.092041	87.381462
224.105759	555.307739
225.1008	83.556084
226.120514	430.23996
234.088196	67.584549
235.085358	89.847183
235.098175	116.402229
235.112488	66.669533
236.10701	405.357666
239.116364	238.996979
246.092834	78.770088
247.098679	85.47271
248.104721	110.687317
250.122955	178.754166
251.11795	934.841248
251.128937	80.155128
252.102478	82.251389
252.126511	243.179611
252.139542	283.345337
253.125778	199.542267
253.134293	2325.445312
263.125641	147.50708
264.13913	809.628479
266.155243	331.081787
275.156525	111.251389
276.14212	72.52729
277.135651	78.844872
278.154907	816.536621
282.150696	531.622253
290.153748	231.757202
295.1828	79.258713
296.168732	166.606293
297.198914	685.4245
307.184326	6607.783691
307.200806	69.820366
325.195618	51292.496094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427803
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427803
SCANS=180
43.017693	937.261169
50.015064	112.381546
51.022839	287.033752
65.038818	513.635132
77.03875	1039.45752
91.053993	1303.516235
106.040199	257.424896
110.035294	289.113281
121.064972	6124.428711
125.060013	801.856567
149.06015	1967.842896
167.069809	1359.974365
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427804
PEPMASS=353.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-(S)-4-Cyanophenylalanine_glucose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N#Cc1ccc(C[C@H](N)C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C16H20N2O7/c17-6-10-3-1-9(2-4-10)5-11(18)16(24)25-15(13(22)8-20)14(23)12(21)7-19/h1-4,8,11-15,19,21-23H,5,7,18H2/t11-,12+,13-,14+,15+/m0/s1
INCHIAUX=HBNBJUQITZEEJK-XPABHHOTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427804
SCANS=181
69.044815	391.264465
97.075661	601.133423
265.110504	82.190147
266.115814	198.560104
266.125854	68.406647
293.106628	1165.161743
606.702698	23.095074
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427805
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427805
SCANS=182
51.02235	106.68972
65.0382	113.344292
77.036026	33.915657
77.038452	2800.75415
88.021217	20.47187
91.045609	31.834112
91.054306	5165.988281
93.03389	61.396664
95.049118	319.254517
98.984032	76.62249
101.05864	41.475681
103.054558	117.522873
104.059845	80.927643
105.069374	20.086386
107.046013	36.477814
141.066574	196.973907
151.054398	482.457642
152.061569	3543.43042
166.078033	74.991478
168.057037	804.24231
175.013458	377.757416
202.07608	278.340363
207.032257	394.132233
215.025726	3589.424805
228.093155	1121.370361
233.037521	2018.789917
247.148026	99.774712
251.049179	3474.759277
309.070068	158.497589
327.060547	209.410568
327.082153	40159.570312
369.12854	2325.380127
369.267853	51.981499
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427807
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427807
SCANS=184
77.038292	979.27948
79.053894	1438.759277
91.054169	3385.481201
93.069763	3391.707764
95.049385	596.859436
95.085388	1397.014648
97.064751	11103.433594
99.044189	1822.695435
101.023323	5413.679199
103.054611	522.246155
105.069664	5539.058594
107.048676	1024.845093
107.085266	2833.981934
109.064522	7718.710449
109.101051	475.13501
115.054123	866.076172
117.069122	2425.730225
119.08503	11613.335938
121.064301	24588.46875
121.100716	551.080444
123.079971	7810.398926
125.058456	742.256409
129.069839	2226.291504
131.048065	213.801178
131.085052	4726.25293
133.063522	1296.06665
133.100388	3962.057129
135.07962	5814.666504
137.095123	1320.178833
141.069168	1982.245117
143.084793	5697.322754
145.063995	894.82605
145.100418	7456.287109
147.07962	4732.708008
147.115799	4186.630371
149.095139	2347.972656
149.131439	554.635925
151.074158	495.699829
153.068771	534.76947
155.084518	3146.823975
157.064087	435.726257
157.100143	5658.48291
159.079361	3366.359131
159.115768	5636.990234
161.0952	4375.114258
161.131973	806.519775
163.110794	8261.12793
165.068832	717.382141
165.090149	548.033142
167.084381	1641.297485
169.100189	5305.844238
171.079956	1878.39209
171.116058	4077.845459
173.095779	5044.635254
173.13205	1232.462158
175.0737	198.956284
175.111176	4155.75
179.084427	737.418091
179.106476	697.187683
181.100647	2568.715576
183.080887	434.642548
183.116119	4908.769043
185.095718	3301.513672
185.131866	4384.023926
187.111206	7622.132812
189.126678	2796.008545
191.107803	650.521301
193.1008	1481.405273
193.121933	418.990448
195.116653	2369.516357
197.095657	1376.583374
197.132309	2489.304932
199.111328	2956.817383
199.148224	1639.515869
201.127579	3722.892334
203.107315	768.36615
203.141953	411.016724
205.100113	353.765503
205.122742	1081.221069
207.116302	1591.589355
209.096558	402.711426
209.132339	2940.522217
211.111084	2815.338623
211.147919	1343.186523
213.127426	4732.804688
213.164536	562.632263
215.143158	1306.902588
217.100998	271.413025
217.12326	796.029602
217.159775	366.17157
219.117081	439.21814
219.136337	735.150208
221.095566	236.314804
221.132492	1823.873901
223.110504	1031.079834
223.148804	3485.218994
225.127777	4402.490234
225.164261	743.473694
227.143875	2981.813721
229.124619	551.949585
229.160095	1590.909912
231.115936	191.417297
231.139099	1442.513306
233.13295	1012.416321
235.112488	473.48349
235.149017	863.524292
237.127716	795.249939
237.165176	353.073578
239.108871	753.252136
239.144073	8284.773438
241.122803	487.163116
241.16011	19903.136719
243.138153	824.507751
245.133209	207.290085
245.154892	996.719543
247.149628	717.690369
249.129166	838.668884
249.165894	2763.432373
251.144653	3972.626709
251.180923	704.402039
253.122757	411.180664
253.159866	2137.67334
253.196381	236.974197
255.177521	336.801208
257.154541	728.681213
259.170776	280.559662
263.144318	1566.768921
263.180939	1616.670898
265.16098	2104.592041
267.139801	942.682739
267.176697	10991.391602
269.155182	1449.812134
269.192291	4965.503418
271.172485	377.791138
273.150543	599.420959
273.166168	1267.544922
276.156433	335.599609
279.178101	1123.907715
281.156067	3210.113037
281.192963	7283.988281
283.172852	525.923279
285.188599	2168.99707
287.204041	1569.320679
291.177979	9570.586914
294.163849	448.992035
297.188354	2984.044922
299.167969	798.604309
299.203949	3362.087158
301.183594	466.876617
309.188934	34116.953125
312.174561	445.033325
315.19928	949.539917
327.19989	37641.21875
345.210571	9503.575195
369.210693	3837.367188
387.221558	3527.801758
405.231323	25889.798828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427808
PEPMASS=163.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxycumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2=C(C=CC=C2)C=C1O
INCHI=InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
INCHIAUX=MJKVTPMWOKAVMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427808
SCANS=185
39.023182	73.313164
42.033405	63.638783
44.012947	52.195862
44.050056	158.150757
55.028477	63.653549
55.936226	44.433041
58.064854	498.578613
63.023228	65.486412
68.052872	69.18203
71.928696	75.722672
77.037804	182.212357
78.984665	101.858795
84.081886	59.019554
86.096451	538.284302
88.019409	92.339836
88.031891	86.021866
89.038589	305.601776
92.025925	132.891388
100.931831	47.829311
101.037689	105.047264
113.107613	172.159653
114.033859	351.914276
116.048561	749.976562
127.042107	51.223705
133.028091	99.045235
135.042587	52.334526
141.044479	875.068726
143.059631	283.033661
153.044266	82.331718
163.038544	60.000027
196.087799	34.70961
198.06749	51.864464
253.105789	139.241394
253.116791	47.175346
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427809
PEPMASS=146.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427809
SCANS=186
44.033806	108.150536
51.023262	532.670654
54.008152	81.02578
72.063103	201.703781
74.016068	283.708649
75.010483	66.714981
75.022629	1696.118774
75.026741	263.126434
77.038254	1638.38147
89.039101	127.332451
91.054283	902.526306
101.039131	1968.44165
102.03524	676.061462
117.057274	710.034302
118.06543	2275.808838
127.04026	92.321259
128.048737	3347.007568
128.059494	52.880836
129.037689	55.227867
129.044907	171.351395
145.052399	98.694061
146.059448	8660.092773
146.076035	72.466194
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427811
PEPMASS=96.0442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427811
SCANS=188
50.014977	925.416565
78.033691	4409.38916
78.040146	163.34697
78.045959	27.141157
96.045494	793.439392
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427812
PEPMASS=646.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427812
SCANS=189
32.857227	21.0
35.530987	29.0
38.339863	21.0
39.627998	24.0
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124.644508	23.0
128.070114	182.0
130.338089	22.0
139.073242	23.0
142.293808	40.0
146.080612	449.34671
162.700943	28.0
164.290588	21.0
187.19101	86.0
188.175079	73.0
198.275757	26.0
206.925232	26.0
226.54953	25.0
250.101028	91.0
250.107269	73.0
263.960419	26.0
275.545288	37.0
286.132416	75.0
304.142395	1427.388062
326.14978	59.0
338.37381	23.0
370.601807	21.0
381.654022	24.0
435.445892	25.0
440.102997	31.0
466.189758	54.0
466.202545	71.0
474.665955	21.0
478.456696	21.0
497.374786	45.0
499.981232	21.0
536.631592	22.0
541.380066	27.0
581.924377	29.0
628.169922	25.0
639.337646	69.0
646.250183	655.668884
646.267517	61.586773
646.273071	137.0
658.140564	31.0
660.266052	52.0
688.535278	24.0
693.658203	21.0
720.81543	21.0
747.713806	31.0
842.66864	22.0
875.484253	24.0
875.533875	23.0
881.30658	41.0
977.041992	23.0
1200.064087	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427813
PEPMASS=325.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427813
SCANS=191
55.054543	110.815079
67.054459	254.311447
79.054108	1747.567627
81.068825	1518.499146
81.074478	77.510956
83.060875	91.915848
84.080917	334.19458
86.095642	172.381454
91.055344	381.598206
95.072723	545.962402
97.078346	134.590729
107.071548	98.154251
108.080299	1271.980347
110.096016	1237.48584
116.050224	137.815079
117.056648	609.694214
134.096115	185.80632
137.118759	75.484665
138.12677	739.232971
145.052383	361.108459
155.059464	94.841362
155.069824	143.282211
158.05925	550.836914
160.074722	8930.331055
166.121338	2280.37915
172.074036	2487.867676
174.053146	298.700714
184.073944	1735.704956
186.089706	1066.464844
188.071243	597.090637
189.076202	1241.166382
193.087296	117.427711
195.123505	1516.671997
198.07962	49.004383
198.091125	939.635315
203.090057	64.004379
210.147339	692.004944
211.100266	94.647682
214.088837	342.513611
214.119659	69.343559
225.112823	242.190216
237.094391	96.839821
238.120804	117.77565
243.126038	92.054359
251.119339	655.246094
252.140244	91.2528
253.135376	1682.205078
255.157394	82.810699
278.156128	669.426208
281.138824	246.122726
281.145599	266.860657
283.156891	350.868347
296.173126	106.290977
307.183838	3665.302979
325.17276	28.176159
325.195312	32526.976562
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427814
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427814
SCANS=193
41.038944	124.423462
43.017757	995.976074
65.038261	344.717133
77.038788	691.150696
78.046158	944.259949
81.069382	89.251534
88.030525	76.276024
91.050537	77.993874
91.05439	460.508728
95.025688	85.883423
97.065857	64.02449
107.058083	91.40509
121.068085	2492.06958
124.090477	240.264023
125.062271	314.846436
133.019455	80.760719
149.062531	579.455627
167.068909	546.9823
168.081192	94.269897
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427815
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427815
SCANS=194
32.327763	13.054912
51.023544	152.677521
58.063995	32.426628
77.035675	61.129547
77.038681	2214.040283
91.054291	3540.848877
93.033752	90.506989
93.070663	63.109211
95.04982	288.222076
95.053123	107.504997
95.087067	18.597893
99.026436	58.491959
103.056458	96.465652
105.046989	87.050682
117.072754	118.043968
121.031647	101.122086
129.103607	162.569244
138.996338	144.287247
139.059631	49.548676
143.084839	34.515755
151.055679	272.004242
152.062927	2919.856201
153.07106	3354.098389
153.085999	74.851509
166.076157	29.629965
167.085327	17.231487
168.058273	723.212036
168.064438	33.782692
171.079193	173.08223
175.013596	180.231003
189.047791	39.898746
193.122345	15.642681
195.09227	75.090828
196.073959	536.014343
202.07663	91.399544
207.031845	432.841919
215.024063	2980.79248
223.063217	67.603065
227.084778	248.559998
228.083893	55.230217
228.092484	539.090454
233.035095	1359.281616
251.046753	2224.298096
253.133377	120.534683
267.112793	193.201477
291.05661	171.316208
298.186005	21.72794
298.195312	146.381348
309.068054	64.571678
327.053284	36.016739
327.066223	88.603455
327.083527	31864.732422
369.131287	1529.814209
370.128387	56.726925
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427816
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427816
SCANS=195
43.017799	638.691223
77.037781	629.305542
79.054077	1083.525513
81.069267	1099.252319
83.048851	1251.680786
91.054382	2141.306885
93.070427	2452.686035
95.087128	1213.828491
97.066093	6324.804688
99.046013	856.183533
101.025253	3433.587158
103.040848	511.676605
105.072708	3612.861084
107.051804	502.528992
107.088379	2174.927246
109.067284	4452.281738
111.046852	591.171204
111.084106	512.666626
115.057381	344.242065
117.073143	1415.357666
119.088669	6527.945312
121.067818	15738.323242
121.103668	526.698486
123.083076	4107.345215
125.062866	609.89978
128.064209	693.395386
129.072617	2252.92041
131.08812	2319.345703
133.066391	507.317017
133.103699	1882.799683
135.082809	3733.591309
135.120453	563.80127
137.061157	407.188416
137.098557	883.74292
141.070755	1684.355591
143.086517	3907.122314
145.067139	772.067749
145.102203	4292.258301
147.081635	3499.412598
147.118073	1873.899658
149.096832	1461.541138
149.133057	439.818604
151.076096	661.735718
153.070404	409.052094
155.086273	2312.720947
157.065735	457.906281
157.101578	4376.270508
159.081451	1955.077515
159.116745	3891.225586
161.096573	2628.44751
161.134003	474.299377
163.075653	535.345764
163.111908	4980.767578
165.072479	154.202454
167.084717	1178.119995
169.100616	2872.690918
171.079727	1308.593262
171.116394	2871.292236
173.095871	3373.50293
173.131363	1028.299927
175.111023	2517.505615
177.126846	511.865967
179.084915	539.775208
179.107056	523.498047
181.100128	1384.390259
183.079208	290.548462
183.115509	3413.706055
185.094635	1912.849365
185.131042	3066.703613
187.110306	4779.811035
189.125351	1219.369263
191.084595	146.810471
191.103729	484.129913
193.099289	714.421326
195.114761	1693.678833
197.094116	844.485168
197.130753	1260.848022
199.109726	1925.086426
199.145828	1661.239258
201.090347	263.50528
201.125641	1855.956177
203.104874	653.874573
205.097031	145.999817
205.119919	1085.58667
207.115326	1669.945801
209.131104	1675.146973
211.109528	1784.767334
211.147354	1010.147461
213.125366	3629.347656
215.141541	1395.591064
217.119873	425.577209
219.112045	135.906616
221.132233	1071.241821
223.110367	610.464722
223.146622	2128.538574
225.126801	2997.747314
225.162766	440.202606
226.134308	687.523132
227.141968	2380.556396
229.15654	1028.248413
231.137726	1182.370605
233.130829	678.240051
235.11087	485.605652
235.148926	524.601379
237.125732	636.966553
237.163788	225.847565
239.105927	362.127441
239.14238	5749.796387
239.179214	445.983521
241.158371	12698.516602
243.138046	594.820068
245.154404	646.969055
247.148773	595.956909
249.12822	573.591309
249.164108	1767.151489
251.143173	2776.938232
251.178375	719.812134
253.122986	455.196594
253.158401	1758.141968
255.139862	314.019714
257.155579	488.852692
258.139496	213.086319
261.162903	182.415894
263.144897	898.30719
263.180908	1005.660522
265.160217	1191.663696
267.138611	601.789673
267.176361	8111.907227
269.155304	1024.211182
269.191376	2892.25708
271.16806	343.504456
273.16507	791.165161
279.176636	919.349792
281.156494	2323.397949
281.192383	4562.769531
283.16983	194.895706
285.187042	1404.009399
287.203125	1111.929565
291.177979	5964.178711
297.188538	1702.833984
299.204254	1921.408203
301.183502	148.019241
309.189362	19375.503906
315.200287	508.125549
327.200897	22068.550781
345.211578	5835.041504
351.202362	213.35968
369.211151	2533.49707
387.219971	1755.092529
405.230957	15640.871094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427818
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427818
SCANS=197
50.014236	87.714752
51.022884	1316.760742
52.017601	54.505787
53.037979	55.640701
55.933552	50.344604
63.023083	114.497139
65.038025	533.551147
72.065636	56.141014
74.014542	580.238281
75.010796	68.911606
75.02269	2988.222412
75.031052	41.722435
76.017776	188.046722
77.038307	3063.362793
78.033775	199.241531
78.045647	55.599895
89.038216	511.322388
91.054352	2506.300537
99.027245	43.819027
100.019867	128.089859
100.033478	64.588104
100.096306	50.466278
101.041069	3245.486084
102.035805	1401.755127
105.035957	60.854733
117.060478	2376.318604
118.068321	4907.126465
118.073944	150.354919
119.074394	100.151016
120.047539	86.685501
127.045532	173.275833
128.052475	5593.128906
129.047211	528.187988
146.050613	51.374802
146.061737	17652.128906
146.076981	36.847046
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427819
PEPMASS=96.0455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427819
SCANS=198
50.015568	403.443024
78.033714	1543.594116
96.046402	144.894287
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427820
PEPMASS=646.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427820
SCANS=199
29.116755	23.0
58.810551	25.0
72.103775	21.0
81.873917	29.0
86.230927	23.0
106.857491	24.0
111.045982	40.0
123.046356	77.0
146.083252	447.0
149.888138	26.0
173.041748	66.0
235.085419	41.0
240.451645	23.0
286.157501	66.0
290.747559	22.0
304.127319	112.0
304.143005	1636.0
304.201324	48.0
341.260651	32.0
399.558136	21.0
432.087524	20.0
466.183838	39.0
481.156281	21.0
488.206879	54.0
558.724121	25.0
592.287292	33.0
614.391846	37.0
616.364685	23.0
646.256531	303.873444
646.270142	81.614975
667.376648	25.0
748.780579	30.0
763.984253	21.0
770.151855	21.0
949.258362	21.0
966.385437	21.0
986.799683	24.0
1009.965454	30.0
1155.985962	32.0
1176.062012	20.0
1256.286255	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427821
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427821
SCANS=200
39.022926	209.980072
43.017891	2072.460205
51.022697	250.252472
63.022629	117.266594
65.038277	644.354309
67.934669	81.67588
72.937256	74.896034
77.038521	2092.322754
78.049866	187.581665
82.041862	86.219025
84.93026	79.371689
88.031471	155.246658
91.054512	1230.302979
93.069427	122.686974
105.037239	139.046432
106.042908	448.339539
107.086456	84.142693
110.037437	266.886353
121.041374	62.256626
121.06572	5143.20459
125.0606	184.018799
133.014343	110.190262
149.043564	121.933632
149.059708	2218.93457
167.06987	886.150757
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427823
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427823
SCANS=203
77.038452	12301.740234
91.054474	19248.998047
93.033859	246.303299
152.061417	16292.816406
168.056366	2632.832764
172.117111	59.67741
179.08548	57.090321
215.025116	13408.957031
228.093262	4947.086914
234.039673	403.335541
250.034973	52.767731
251.047546	12885.730469
281.05072	59.909679
309.071869	374.791443
326.99295	80.712921
327.082581	119037.054688
327.105225	1260.977905
328.048187	34.180641
369.129364	5805.926758
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427824
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427824
SCANS=205
79.054146	1292.645508
81.069992	1398.777588
83.0495	1483.507812
91.054161	2454.389893
93.070473	2647.516846
97.065491	9330.771484
101.024193	4445.82959
103.055069	452.60788
105.070724	4562.046875
107.050072	782.981995
107.086708	2448.455811
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111.081161	286.677979
115.055756	580.769775
117.071068	1908.357666
119.086594	8896.212891
121.065765	22249.648438
121.102592	620.052795
123.081352	7192.738281
125.060478	642.015503
127.075813	185.25679
129.070587	1846.114624
131.086136	4244.222168
133.065079	1379.950073
133.10199	3085.724854
135.080872	4982.638672
135.116913	590.519775
137.096939	1169.900146
141.069962	1505.60083
143.085983	5017.539062
145.065491	983.277527
145.101532	6787.539551
147.080841	4276.302734
147.116943	2995.874268
149.095901	2234.87085
149.132675	377.632782
151.110947	163.122131
155.085144	2682.79834
157.06488	478.181702
157.101273	4539.075195
159.080383	2462.074951
159.116425	4046.025879
161.095581	3551.921631
161.132202	699.885376
163.074905	587.493225
163.111313	7050.528809
165.070221	598.823364
165.090744	684.636597
167.085297	1353.331543
169.100677	4659.749512
171.079132	1275.933472
171.116043	3919.187012
173.0952	4461.936523
173.132141	1599.198853
175.111282	3209.107178
179.0849	756.141113
181.100327	2113.372559
183.080444	349.354645
183.115768	4135.429199
185.095383	3169.602295
185.131744	4128.606934
187.111053	6588.335938
189.091003	241.338333
189.126312	1970.319092
191.085709	193.22966
191.105286	454.498932
193.099747	1000.506287
195.115753	2170.890869
197.095154	1365.534302
197.131821	2046.285767
199.111313	2578.395508
199.147095	1569.447876
201.126938	3065.124512
203.105927	617.12561
203.142456	594.41217
205.101028	388.251007
205.121628	776.592407
207.116837	1415.206543
209.09613	486.683746
209.131912	2874.908936
211.111298	1933.813599
211.147644	1475.606567
213.126358	4599.961914
213.164062	372.546204
215.106384	402.788055
215.142639	1348.205933
217.121262	935.549133
219.115692	512.958557
219.137512	555.215881
221.13237	1609.241089
223.111465	929.976624
223.147995	3345.542725
225.127197	4219.76709
225.163528	732.819763
227.143173	3308.349854
229.121094	561.128662
229.158859	1461.164307
231.11702	199.997299
231.137222	1418.107178
233.131729	853.60321
235.111588	388.216309
235.148743	779.016724
237.127731	635.67981
237.166077	256.062683
239.143387	7820.254883
239.178711	279.749023
241.123611	295.740356
241.159271	17508.708984
243.138138	640.0
245.153717	949.740173
247.148453	701.103699
249.128769	845.853088
249.16481	2719.315918
251.14386	3609.405762
251.180939	771.750916
253.124527	377.192047
253.159958	2032.431396
255.139221	208.426834
255.175247	328.107605
257.154633	612.455627
258.141144	192.750793
259.171143	218.856979
261.164307	263.398285
263.144989	1429.437988
263.180878	1224.918823
265.16098	1821.512085
267.140442	987.723022
267.176208	10583.296875
269.156647	1112.691772
269.191559	4457.793457
273.166809	923.237244
276.151672	290.663696
279.178345	731.027588
281.156586	3458.560791
281.192841	5913.773438
283.1716	670.068359
285.188171	2111.439453
287.203308	1491.237793
291.177582	8397.183594
294.162354	272.210876
297.189026	2558.990479
299.168671	803.685303
299.20459	2976.652344
309.189209	29808.677734
312.176514	243.84758
315.199615	916.679016
317.217712	364.750305
327.20047	32518.259766
345.211334	8299.174805
351.199066	466.934967
369.211182	3741.763916
387.222198	2860.815918
405.231567	24032.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427825
PEPMASS=146.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427825
SCANS=207
28.222061	24.0
29.014318	81.0
29.497295	29.0
31.715857	23.0
38.533768	28.0
39.022846	94.0
39.580162	35.0
42.61517	29.0
46.055771	31.0
50.014355	102.0
50.016449	81.0
50.277065	81.0
51.022957	1199.619995
51.594566	25.0
53.036118	21.0
55.028351	68.0
55.053242	71.0
58.066402	93.0
63.021847	47.0
64.029228	93.0
65.039711	133.0
69.046501	91.0
70.066879	93.0
72.082336	128.0
74.014481	457.951996
75.024094	2459.811523
76.018272	366.0
77.0382	1374.26123
77.040909	426.73877
77.115547	35.0
77.752838	37.0
77.940872	41.0
79.043175	56.0
83.0606	32.0
89.038071	406.0
90.048737	284.0
91.054184	1588.326416
91.059441	142.0
91.813644	33.0
97.008766	86.0
98.086617	62.0
98.096603	154.0
99.008347	105.0
99.022095	110.0
100.621101	21.0
101.040001	1543.738281
101.09774	71.0
101.182091	46.0
102.034218	1451.640137
105.716942	21.0
109.072716	42.0
117.057793	1279.025879
118.014832	88.0
118.05986	107.0
119.52449	29.0
127.038635	166.0
127.04232	120.0
128.050766	4089.0
128.090576	70.0
129.044037	480.0
137.092743	42.0
145.054382	351.0
146.06041	9995.958984
146.203659	28.0
146.611938	53.0
146.989685	36.0
150.677628	29.0
156.054764	75.0
157.326843	25.0
159.58223	44.0
236.388657	26.0
289.207977	27.0
298.536163	30.0
315.941895	31.0
361.348907	21.0
418.770111	31.0
516.009155	26.0
568.067017	29.0
670.716675	31.0
709.735901	38.0
720.254639	35.0
751.812012	27.0
772.518188	25.0
795.791687	22.0
936.939697	29.0
1020.985168	30.0
1092.688232	26.0
1196.002197	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427826
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427826
SCANS=208
146.082108	2405.944092
304.143341	7010.429199
646.258545	3064.412109
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427827
PEPMASS=325.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427827
SCANS=210
26.663822	99.0
41.039078	102.0
44.049873	79.0
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82.063911	416.907318
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107.083794	125.0
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160.075897	3388.303955
166.085938	80.0
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172.075165	1016.859253
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188.064346	152.0
188.069916	216.0
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189.073486	191.395401
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190.087112	86.0
195.065475	92.0
195.153015	148.0
196.092087	80.0
196.140442	91.0
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198.089355	341.0
198.096451	87.0
200.074478	88.768906
200.108215	79.0
200.116592	86.0
202.082474	187.0
202.088364	198.0
204.10141	102.0
210.092133	267.3125
211.107346	88.0
212.175308	73.0
213.110535	96.0
214.084625	137.0
221.085846	75.0
222.086075	81.0
224.094788	90.0
224.107391	111.102562
224.115463	90.0
226.120407	194.0
236.104691	126.0
239.123596	150.515625
240.138397	84.0
251.117615	195.0
252.10022	81.0
252.133118	126.0
253.13385	792.602478
262.124329	110.0
264.135071	107.01667
265.140686	208.0
277.134216	77.0
278.148346	162.0
278.155212	119.0
279.14386	96.789474
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282.144745	190.0
282.151917	260.0
286.175415	77.0
290.160645	103.0
291.151001	93.0
294.184479	337.0
297.1987	196.0
307.183533	2390.802734
324.251007	100.0
324.450012	75.0
325.18042	137.0
325.195099	17034.613281
326.224365	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427828
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427828
SCANS=211
39.022602	181.75769
43.017895	3418.595703
51.02272	622.891418
53.038639	154.002075
59.013016	114.682022
62.015442	154.058868
65.038429	884.251526
67.017853	35.589817
68.99791	78.526817
69.044548	173.249191
75.023514	85.786507
77.038322	2930.789551
77.042328	108.892441
77.047424	60.48251
78.046364	3854.227295
81.033875	159.868881
83.929924	73.37841
84.938599	60.673126
85.066452	86.789749
88.031387	62.426025
91.053886	1606.175171
92.026138	209.134903
92.048592	91.317032
94.038925	114.730339
97.065796	91.917442
97.076302	72.775375
106.042427	317.394653
110.035469	350.876007
110.038643	200.14769
115.00264	58.914585
116.026222	124.820831
121.025139	112.567657
121.029572	569.046448
121.039162	66.665886
121.065025	6719.635254
121.071655	82.787064
123.080193	23.290674
124.086998	102.294121
125.060463	743.272339
133.016312	60.872375
148.097305	31.34713
149.05925	2894.127686
166.064651	81.71936
166.098038	33.344074
166.135361	50.641846
167.070129	1665.811768
167.091354	41.952145
168.148926	55.895454
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427829
PEPMASS=407.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydrazinylbenzoic acid_16-hydroxyhexadecanoic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNc1ccc(C(=O)OCCCCCCCCCCCCCCCC(=O)O)cc1
INCHI=InChI=1S/C23H38N2O4/c24-25-21-17-15-20(16-18-21)23(28)29-19-13-11-9-7-5-3-1-2-4-6-8-10-12-14-22(26)27/h15-18,25H,1-14,19,24H2,(H,26,27)
INCHIAUX=MLOAPCUCUWCREB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427829
SCANS=212
55.054699	891.231995
63.023201	759.554565
65.038544	699.355164
67.05442	656.36438
69.069702	1931.189331
71.084984	496.134552
79.054703	532.996704
80.049515	1028.570068
81.033188	1677.75
81.069862	1846.362305
83.047523	228.709
83.085098	1671.90625
85.101364	372.117096
90.034088	9218.889648
91.042351	276.477417
91.054558	288.649689
92.049706	6796.845703
93.0336	332.253845
93.069931	1006.422424
95.085838	2775.81958
97.065224	695.567322
97.101685	2438.128906
105.032516	824.702942
105.070053	204.595993
106.05304	340.235321
106.066002	408.983276
107.060867	5112.70166
107.070869	212.099014
107.085472	796.627747
108.04464	24167.673828
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109.100662	1220.248413
110.060051	2147.268555
110.095703	226.662918
111.11676	1131.588623
114.09137	261.290497
118.028633	7094.369141
119.037117	932.93866
119.084381	253.108749
120.044174	9853.777344
121.072739	236.696381
121.101067	1760.437622
122.059334	981.850586
123.118088	943.128235
124.111977	261.753143
125.096535	459.661407
125.131119	403.446228
128.106415	337.335144
130.064209	359.539948
130.158768	295.937195
132.080536	307.30307
134.058456	387.845001
135.054932	68897.6875
135.11676	1321.526733
136.038986	28451.857422
137.056549	248.291
137.070679	25694.910156
137.133514	613.317871
138.126953	567.706299
139.112503	421.77774
139.148621	200.284973
145.039474	943.369202
146.059525	227.452118
147.116776	501.298309
148.073761	253.246841
149.070724	199.794022
149.132248	1023.735779
150.053619	550.38208
151.111145	325.969269
151.14798	342.841461
152.1418	330.526459
153.065292	10562.806641
153.125626	626.305786
154.049484	5079.820312
156.136993	468.425232
158.061005	269.720947
159.091949	311.385345
160.075714	234.848953
161.132141	413.749451
163.147171	410.454041
166.158524	335.198425
168.136154	194.945099
174.054413	195.240051
175.050629	213.943985
180.174042	218.333786
184.171234	230.996704
189.063324	225.350525
191.176788	201.618759
203.083313	189.989304
207.077087	706.093933
217.19368	712.949158
219.147919	305.7258
219.211563	1242.995972
221.093964	332.537292
234.219177	245.028976
235.106888	475.690186
235.207367	613.561829
236.238007	376.641632
237.221298	1346.377808
245.129379	227.4328
249.121674	464.846619
250.217712	1366.191284
252.232269	1084.470703
254.249161	3114.884766
259.146667	408.729065
263.139832	1044.211426
273.163025	196.612732
275.214081	198.502701
277.156891	883.592834
289.230103	252.240814
291.174561	911.8172
301.193848	190.458862
305.188904	1270.437866
308.238861	208.911392
319.205658	1276.744629
325.266815	535.450378
326.252441	2353.912109
327.283783	1329.564697
333.221802	1009.856323
343.27887	2272.317871
344.262543	389.574615
344.271484	234.36377
345.294891	1870.184448
347.236664	660.476135
353.261292	796.705566
354.248383	3316.813721
361.290771	394.895691
371.274017	18849.306641
372.258148	1475.871094
389.284454	104178.796875
390.266754	263.629456
407.29483	203.006027
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427830
PEPMASS=315.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydrazinylbenzoic acid_glucose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNc1ccc(C(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C=O)cc1
INCHI=InChI=1S/C13H18N2O7/c14-15-8-3-1-7(2-4-8)13(21)22-10(6-17)12(20)11(19)9(18)5-16/h1-5,9-12,15,17-20H,6,14H2/t9-,10+,11+,12+/m0/s1
INCHIAUX=WAUVAMXNJIURMD-IRCOFANPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427830
SCANS=214
44.013199	881.862244
53.038357	268.753296
65.038284	1851.945312
68.012482	373.648834
72.045578	124.446884
77.038261	7881.413574
78.034134	876.694702
78.047096	79.879723
80.024918	152.412643
80.049408	5084.937012
81.03334	7939.253418
86.097473	229.143997
89.02597	195.348557
90.02449	91.07814
90.034195	15377.84375
91.018112	102.056183
92.049927	15659.265625
93.035172	104.551353
94.065681	5766.63916
95.06031	1440.668945
103.01796	2715.173584
104.996048	31.729582
105.034164	1553.38916
105.044609	4527.408691
105.053589	69.234421
106.028893	2321.482666
107.060677	16639.330078
108.044716	43736.113281
109.076714	5752.244629
110.060806	1025.697388
111.043571	111.61721
117.04364	554.878906
117.048653	193.540833
118.028893	16296.361328
119.010719	207.711166
119.060112	1586.671509
120.044472	35564.242188
121.028404	5674.666016
122.059669	1949.637695
122.071136	1960.338745
123.091805	4653.805664
129.103973	109.487259
132.055069	296.604919
133.032761	80.589119
133.039474	4717.334961
135.055145	50341.53125
136.039108	20857.210938
136.726517	38.801582
137.046829	26642.576172
137.060226	36.148373
137.070496	1689.10144
137.406357	47.695347
138.043762	182.937668
139.059814	750.028748
144.054901	66.276558
145.039429	8210.847656
150.065643	185518.671875
151.049896	745.800781
151.061905	246.004379
152.081284	618.087402
153.042908	273.461243
156.083115	91.879723
161.034027	6208.678223
161.05925	536.03894
162.065811	1179.61377
163.049957	69158.71875
164.041061	87.020187
178.060394	2896.348877
179.068527	96238.390625
199.104401	206.775803
213.097305	115.128189
225.089142	486.781494
226.09993	106.270416
227.082794	3765.977051
258.134827	119.120277
270.084747	218.498703
271.101898	131.7173
271.113159	112.503563
271.121246	337.358459
272.105469	2472.032471
297.10144	2216.265381
315.115723	965.191711
315.151642	298.720825
316.18158	1864.350342
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427831
PEPMASS=297.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydrazinylbenzoic acid_3-hydroxycumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNc1ccc(C(=O)Oc2cc3ccccc3oc2=O)cc1
INCHI=InChI=1S/C16H12N2O4/c17-18-12-7-5-10(6-8-12)15(19)22-14-9-11-3-1-2-4-13(11)21-16(14)20/h1-9,18H,17H2
INCHIAUX=WTAAYOVJFUYWTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427831
SCANS=215
72.044365	7481.66748
72.094528	21.94219
126.048164	34.029438
128.060699	76.084282
149.083679	430.057861
151.053665	455.145721
152.060989	1349.043335
153.05986	41.8853
153.073486	116.891716
155.049057	65.25708
179.048279	496.387573
179.05722	46.654072
180.056351	5143.375977
180.072418	102.625389
208.079239	42.282799
212.045517	462.411621
223.090256	129.734131
223.100372	1586.609131
240.138184	83.437584
242.121033	51.183224
252.103409	17959.654297
252.114883	166.513245
253.049316	32.366623
255.092545	58.13813
280.109161	47.33477
297.055695	60.049603
297.146332	35.835457
297.163422	9316.966797
297.188385	47.575874
298.155823	74.983177
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427832
PEPMASS=273.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydrazinylbenzoic acid_3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNc1ccc(C(=O)Oc2ccc(C=O)cc2O)cc1
INCHI=InChI=1S/C14H12N2O4/c15-16-11-4-2-10(3-5-11)14(19)20-13-6-1-9(8-17)7-12(13)18/h1-8,16,18H,15H2
INCHIAUX=URAPHNKHGVBPJR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427832
SCANS=216
20.496058	21.0
22.965456	26.0
25.555317	29.0
42.155293	22.0
45.533009	33.0
64.858498	22.0
65.037407	253.0
65.039795	124.0
65.694725	43.0
67.054817	42.0
72.110764	25.0
80.049072	226.0
81.033051	630.020691
81.036232	155.0
81.041565	140.0
90.03257	196.0
92.049576	357.0
93.030701	108.0
93.033043	114.0
93.034966	73.0
95.042664	107.0
95.050362	70.0
97.039368	101.0
108.044716	2408.648438
109.029427	79.0
109.051559	182.0
120.044975	1409.441772
120.05674	107.0
120.955696	60.0
121.029045	2015.389526
121.032753	50.0
123.091766	212.0
123.478569	30.0
129.099686	67.0
135.053375	84.0
136.039169	1518.260498
137.016556	98.0
137.022324	89.0
137.06044	33.0
138.057938	112.0
138.079971	87.0
147.949661	24.0
149.638184	36.0
151.075455	85.0
153.089157	92.0
154.047745	57.0
158.723892	22.0
176.338776	21.0
182.058975	55.0
186.089584	56.0
189.093689	73.0
197.249969	54.0
198.34346	28.0
226.707565	30.0
245.106674	73.0
258.122833	64.0
273.089172	54.0
273.125061	96.0
273.136475	119.0
328.191193	21.0
338.883636	21.0
377.771362	21.0
381.986572	28.0
411.07666	28.0
415.103241	30.0
472.110718	26.0
524.871582	21.0
540.354736	22.0
551.417297	21.0
560.919983	21.0
581.498413	23.0
623.494812	21.0
641.744995	21.0
679.215393	31.0
713.325012	27.0
734.674988	23.0
761.999146	21.0
772.59491	23.0
823.05658	31.0
934.972046	21.0
951.821228	38.0
969.284668	23.0
979.985291	21.0
1008.760559	34.0
1089.994507	25.0
1091.317383	21.0
1144.114014	31.0
1146.414551	27.0
1169.337891	23.0
1173.359619	27.0
1180.088135	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427833
PEPMASS=246.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-Hydrazinylbenzoic acid_2,3-dihydoroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NNc1ccc(C(=O)Oc2cccnc2O)cc1
INCHI=InChI=1S/C12H11N3O3/c13-15-9-5-3-8(4-6-9)12(17)18-10-2-1-7-14-11(10)16/h1-7,15H,13H2,(H,14,16)
INCHIAUX=IJRFZJCZJDPPLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427833
SCANS=217
49.593811	94.0
55.018116	94.0
56.013512	73.0
56.049702	65.0
58.066402	51.0
65.038101	383.873779
68.050392	119.0
70.061874	77.0
72.044952	1588.937988
75.023239	220.0
75.026077	94.0
77.039032	725.0
77.043571	109.0
78.03228	50.0
79.053612	68.0
81.033569	60.0
81.044319	413.0
81.048668	115.0
82.027817	108.0
83.049095	204.0
84.078827	213.0
86.095642	94.0
90.034355	554.762451
91.053116	123.0
91.055939	128.0
92.050026	288.0
93.035301	109.0
93.044815	67.0
97.041313	79.0
99.054855	77.0
101.039474	73.0
103.053528	261.0
104.049736	1364.999634
105.030334	89.0
105.033485	134.974228
105.0373	134.025772
105.041458	81.0
105.045807	150.0
106.027679	165.0
106.066017	226.0
108.05291	100.0
108.055984	84.0
115.053818	62.0
116.047585	146.0
117.045624	65.0
117.055901	217.0
118.029518	319.0
118.05275	152.0
118.064079	481.0
119.05883	75.0
120.045753	229.0
121.024773	182.0
121.02874	461.0
122.059593	80.0
128.049179	71.0
130.064362	327.0
131.059921	104.0
132.039917	100.0
132.068466	181.0
132.080246	250.241531
136.028595	59.0
136.041245	86.0
137.047073	210.0
137.052368	46.0
140.049774	56.0
141.032288	71.0
141.045166	91.0
142.109955	90.0
145.03978	340.441711
145.043884	338.558289
145.077026	412.0
146.071243	277.0
148.038269	842.0
148.068497	72.0
150.052658	240.0
154.024475	78.0
155.0616	157.0
157.0793	356.648499
159.053467	63.0
160.028015	81.0
160.035507	104.0
167.115601	76.0
168.055664	194.0
169.05098	60.0
171.056854	121.0
172.040283	62.0
172.090759	111.0
174.052948	185.176926
174.065018	396.644867
174.072876	77.0
181.061874	67.0
181.068512	45.0
182.048325	71.0
184.087845	132.0
185.055984	104.0
185.129822	62.0
188.032822	157.0
189.062897	637.0
189.070633	213.0
191.116623	81.0
192.087662	54.0
195.986816	52.0
196.049454	584.112366
199.045822	55.0
200.082352	142.0
201.065125	736.0
201.076508	152.0
202.060852	4420.962891
203.003387	88.0
203.091965	81.0
205.055405	97.0
210.060425	100.0
212.05864	51.0
213.053055	525.0
213.068497	56.0
214.063492	168.0
215.046219	95.0
216.067505	79.0
217.106201	157.0
218.089661	62.0
227.064255	60.0
228.076752	7204.339355
231.060394	68.0
245.104233	109.0
246.073105	79.0
246.087967	4510.377441
246.15979	58.0
247.121094	587.975281
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427834
PEPMASS=369.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427834
SCANS=218
51.022358	83.265434
77.038292	771.090393
91.054504	1323.800903
117.069695	64.632721
152.061447	663.389709
157.00502	58.911522
165.070602	129.380646
168.056625	262.555695
175.016129	116.908813
207.030563	136.356186
215.025589	973.647156
225.043777	63.991425
228.093903	231.379211
233.037125	641.560425
251.047455	808.190125
291.064758	58.215149
327.082855	12386.195312
369.127167	749.085449
369.135773	173.125259
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427836
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427836
SCANS=220
77.039169	512.371704
81.070007	1163.237671
83.049149	1449.627075
91.054359	2676.746582
93.070198	2446.23584
95.049141	424.228516
95.085754	1609.14502
97.065056	8173.238281
99.044273	1833.72583
101.023735	4337.146484
101.060249	204.754883
103.03981	575.592407
103.054977	205.349609
105.070168	3951.545898
107.048729	701.062256
107.085663	2475.402588
109.065155	5434.473145
109.101143	524.319153
111.080536	675.871521
115.054581	733.784607
117.070244	1875.724365
119.085495	8758.388672
121.06501	21807.5
121.100914	696.369385
123.080635	6687.094238
125.059387	757.51593
129.070099	1876.831055
131.085434	3907.740234
133.064941	1068.744995
133.101135	2836.502441
135.080109	5038.364746
135.116272	768.22168
137.095749	953.302246
141.069656	1809.291626
143.085129	5064.776367
145.064102	826.712891
145.1008	6058.903809
147.079941	3927.450684
147.116409	2998.510254
149.095428	2166.082031
151.074493	800.8302
151.111343	243.883194
153.069534	389.287384
153.090744	438.112488
155.084824	2689.020264
157.063248	466.437897
157.100479	4812.40918
159.079712	2729.740479
159.116348	4382.428223
161.09549	2952.328613
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249.164993	2279.84375
251.144501	3209.137451
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257.154907	521.391113
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263.144684	1623.800781
263.181	1393.132935
265.160492	1636.36145
267.139191	759.914001
267.176575	8735.896484
269.155334	1220.308716
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273.152649	448.648499
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276.152649	284.222351
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281.156677	2995.362061
281.192841	5623.282715
285.15213	322.058197
285.187531	1765.91394
287.203522	1707.468262
291.177612	7845.649902
297.188507	2465.713135
299.16748	584.762573
299.203766	2683.050049
301.183441	294.442505
303.164307	184.167297
309.188995	28769.505859
312.173218	269.409088
315.200348	584.164185
317.21283	182.085663
327.200195	31276.101562
343.193451	163.313705
345.211121	7438.231445
351.201233	294.533997
369.209778	3478.165527
387.221619	2726.018311
405.184509	186.384277
405.231628	22495.410156
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427837
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427837
SCANS=222
20.129192	28.0
21.097637	29.0
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506.238281	29.0
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551.139282	25.0
568.199158	23.0
593.003906	23.0
644.988525	27.0
686.50708	31.0
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761.010864	44.0
787.319641	27.0
816.116882	23.0
824.279785	25.0
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856.035461	24.0
860.605408	27.0
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1162.509033	26.0
1174.299438	25.0
1210.737915	27.0
1247.067505	27.0
1292.503906	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427838
PEPMASS=303.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quercetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1=O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427838
SCANS=223
65.0382	203.0
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72.045425	67.0
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173.023941	42.0
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205.085083	31.0
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218.051773	43.0
219.027588	97.0
219.062637	96.0
227.177261	99.0
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241.134689	572.0
243.995697	59.0
256.601654	82.0
257.036499	91.0
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258.116486	55.0
261.08139	48.0
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270.102051	51.0
274.046143	160.745834
274.052948	77.254166
274.063477	82.0
285.113586	62.0
285.126068	232.669235
303.053253	4259.07666
303.128418	110.202293
303.137512	334.488037
368.164337	64.0
370.661804	31.0
458.273041	33.0
492.481079	34.0
529.999268	33.0
680.702515	31.0
930.74408	35.0
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1023.6026	37.0
1027.656616	31.0
1280.824951	41.0
1284.223999	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427839
PEPMASS=146.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427839
SCANS=224
39.022995	287.097839
42.032894	78.366295
50.01609	110.125298
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56.012035	88.562729
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118.058144	30.605415
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119.048798	94.779213
127.041359	263.823517
127.047462	55.423763
128.049576	8030.061523
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129.040802	86.15686
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129.049133	60.53484
130.038788	201.830017
145.052704	118.762978
146.059738	20777.132812
146.846771	30.978928
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427841
PEPMASS=96.0444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427841
SCANS=226
50.015736	442.776581
51.022713	1394.595581
78.033974	1814.948853
96.042549	177.501251
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427842
PEPMASS=646.256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427842
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427842
SCANS=227
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240.123154	186.283691
250.099808	40.48402
250.109634	254.820633
268.117981	743.575745
286.131104	3104.548828
304.116852	124.515709
304.142822	80958.15625
304.162567	175.348877
304.178528	36.122364
304.476318	33.388565
304.633362	21.463314
304.766357	20.515402
305.858063	26.589655
308.137177	238.514557
448.180145	60.874187
466.194611	1363.696045
488.195465	229.190308
488.203186	98.071373
628.242859	174.498535
629.240295	59.777992
646.256165	29036.025391
646.288635	23.483059
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427843
PEPMASS=325.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427843
SCANS=230
44.050182	71.561043
58.064598	94.265511
65.038628	132.544006
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77.038643	154.829681
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80.048538	358.412415
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84.080688	147.915283
86.095451	683.309692
90.033188	80.961594
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105.068413	44.541939
105.072807	80.038338
106.064095	127.111168
108.044365	2256.999756
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280.077301	49.087608
280.085907	63.260834
280.170715	92.339073
296.166016	120.710434
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324.106934	52.972691
324.173431	56.430214
324.193024	776.5271
325.10022	74.678734
325.195374	21799.623047
326.761566	34.789349
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427844
PEPMASS=522.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-Amino-4-chlorobenzoic acid_curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccc(Cl)c(N)c3)c(OC)c2)ccc1O
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INCHIAUX=LODZZRXSMFLWAI-BQYBEJQRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427844
SCANS=231
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427845
PEPMASS=310.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Acetylneuraminic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC([C@]1(C[C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O1)NC(C)=O)O)O)=O
INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1
INCHIAUX=SQVRNKJHWKZAKO-YRMXFSIDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427845
SCANS=232
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427847
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427847
SCANS=235
43.017826	1370.140991
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149.060593	1296.430542
167.069687	695.763184
168.156464	75.466644
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427848
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427848
SCANS=236
77.038109	3598.611084
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327.071442	149.522644
327.083069	57664.203125
328.071289	43.538258
369.130493	2708.83374
369.289215	46.134533
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427850
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427850
SCANS=238
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351.198425	235.659805
369.211761	2879.540771
387.221619	2291.791504
405.231354	19411.078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427851
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427851
SCANS=240
39.022285	50.17989
50.014954	196.318344
51.022781	1188.089355
62.983295	120.688911
63.022793	76.0411
65.037544	342.005432
73.006371	47.996372
74.014915	491.22937
75.01387	45.647785
75.02282	3089.30835
76.017998	510.380798
77.038437	3147.217529
78.033783	128.23143
78.046379	38.972576
80.049004	78.057663
89.038147	414.647766
90.050491	53.066891
91.054352	2030.2146
100.032623	77.774818
101.040512	2570.380859
101.045998	110.961472
102.035583	1182.646118
116.051498	73.483177
117.058517	349.015076
117.059326	2329.887207
118.062042	122.89167
118.067932	5282.21875
118.076149	49.927521
120.045143	61.275845
127.044662	128.157013
128.051941	6469.68457
129.046722	264.423096
129.052734	179.022095
130.038116	67.157333
145.053223	293.730469
146.061356	16870.775391
147.215744	31.681725
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427853
PEPMASS=96.0448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427853
SCANS=242
41.02578	95.348236
50.015198	719.280334
76.018791	85.055458
77.038513	155.670258
78.034286	2154.497803
79.05394	141.588562
96.046501	276.222198
96.082314	105.53009
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427854
PEPMASS=96.0453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hyroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=NC=CC=C1
INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427854
SCANS=243
38.015251	67.0
39.022575	113.0
42.021168	33.0
42.034603	62.0
42.314617	27.0
42.929783	22.0
43.042343	133.0
44.012917	95.0
44.033863	67.0
44.090843	27.0
58.060024	79.0
58.064785	158.0
58.072056	89.0
67.98925	75.0
71.060211	58.0
77.527199	26.0
82.064972	77.0
84.069389	75.0
85.307892	21.0
96.079018	46.0
100.088654	101.0
103.053116	35.0
116.058075	90.0
158.01889	23.0
197.447983	29.0
200.437225	22.0
201.123688	23.0
243.451736	30.0
325.522186	22.0
363.57785	28.0
389.751556	21.0
409.315002	21.0
433.470123	25.0
448.427582	29.0
478.199402	25.0
484.344177	23.0
509.108795	25.0
562.027344	32.0
663.74707	37.0
676.184082	27.0
708.829224	21.0
996.543213	40.0
1069.079834	21.0
1163.172119	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427855
PEPMASS=646.254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@H]([C@@H](O[C@@H]1CO)O)O)[C@@H]1O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO)C
INCHI=InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
INCHIAUX=XUFXOAAUWZOOIT-SXARVLRPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427855
SCANS=244
146.076691	154.312668
146.082199	1030.34436
286.128418	159.636627
286.135101	183.665436
304.142914	3653.474854
647.26178	294.952148
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427858
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427858
SCANS=247
37.006527	132.645264
39.022678	353.466797
41.037884	84.795685
43.017708	5054.428711
50.014904	94.968155
51.02248	653.202026
53.038063	282.65744
59.013371	48.215054
62.014774	141.436859
65.038506	1096.438477
67.935173	56.17857
67.987953	85.462769
69.044525	107.856415
72.936363	58.7355
75.025711	37.73209
76.032402	66.965469
77.03846	3709.887207
77.043526	154.32869
78.046005	4729.847168
79.047691	93.560753
79.052422	63.247005
79.055	43.62542
81.033524	86.657692
82.038551	71.467575
82.041344	189.971527
83.928787	84.34301
88.03019	85.30851
91.054329	3350.568359
92.024544	131.518463
92.062759	58.921207
93.033226	399.960999
93.071983	105.346107
95.05941	40.980705
96.080421	106.463081
97.073128	72.547089
103.055893	94.787315
105.036613	68.158966
106.043472	414.20932
107.052818	151.636414
108.084206	39.882046
109.030952	122.323029
110.038574	1121.772461
111.023773	29.161211
111.045074	60.648239
116.029648	156.438599
118.044853	66.517593
121.067543	11308.62207
121.077408	102.812851
121.084335	24.769302
122.075394	36.976311
125.062538	1520.011841
126.960464	55.748184
133.016388	279.94162
133.03186	76.535088
134.03804	146.391342
139.057526	58.548595
149.060379	4471.768066
150.056396	66.717438
152.059784	33.892181
167.070801	2573.779297
167.091919	52.952087
168.077347	76.944199
168.150452	85.342583
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427859
PEPMASS=127.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Methyl 4-imidazolecarboxylate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CNC=N1)OC
INCHI=InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)
INCHIAUX=DVLGIQNHKLWSRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427859
SCANS=248
22.643738	21.0
31.193172	32.0
45.331097	21.0
50.96888	27.0
56.047829	86.0
59.830288	23.0
71.92868	69.0
78.900665	23.0
84.044983	69.0
88.318565	21.0
90.785492	31.0
90.904007	110.0
91.15918	30.0
93.241035	34.0
95.024101	138.090912
100.088737	78.0
115.426582	24.0
127.657318	23.0
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159.05249	28.0
182.517593	36.0
184.889877	38.0
192.71727	24.0
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223.800415	23.0
226.662811	27.0
226.9496	21.0
228.176102	21.0
272.737915	25.0
307.287323	33.0
319.803345	22.0
320.288757	21.0
328.352203	30.0
332.912781	28.0
337.664307	23.0
340.236481	23.0
345.307404	23.0
349.260559	21.0
364.094055	22.0
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385.296692	31.0
400.234558	25.0
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443.248383	54.0
444.425873	25.0
446.683319	27.0
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503.645752	32.0
512.626465	30.0
512.691223	25.0
519.885254	25.0
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559.610107	21.0
596.765991	21.0
625.270386	34.0
650.379517	27.0
661.944763	23.0
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731.20282	21.0
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761.930847	25.0
774.493774	29.0
796.93396	21.0
797.507874	35.0
808.706604	21.0
832.457153	23.0
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854.531555	21.0
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874.634155	21.0
881.047852	21.0
902.901306	21.0
906.277527	21.0
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987.380371	25.0
992.365723	23.0
1040.018188	38.0
1067.065552	22.0
1082.325684	21.0
1181.282471	26.0
1211.236572	29.0
1261.727051	26.0
1285.458496	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427860
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427860
SCANS=249
57.069622	49.394821
65.038422	39.317104
71.085342	41.728153
77.036354	270.457062
77.038933	517.169373
91.054413	1003.60376
95.049553	108.500153
151.056335	219.915955
152.061584	1222.959595
168.055695	261.630432
171.076202	95.816696
175.01384	102.561256
192.977676	27.214214
203.085281	87.902283
207.029892	190.321304
215.017029	220.18277
215.024597	971.369446
227.087189	31.575413
228.091934	354.935883
233.036469	713.948853
251.047256	495.889526
251.060303	29.118626
327.082947	13274.869141
328.097961	81.408119
369.12915	1296.668457
370.140656	87.082802
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427861
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427861
SCANS=250
77.038025	660.397461
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107.05172	585.013916
107.087631	1804.570312
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109.102249	339.23819
111.082947	538.966858
115.056755	577.604614
117.07164	1254.744385
119.050591	168.877609
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121.067146	17716.142578
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123.082756	5255.422852
129.07222	1779.768555
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133.066727	914.441467
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135.119141	427.199646
137.09729	862.482483
141.071106	1448.484619
143.086609	3723.508789
145.064972	804.37854
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147.081314	3433.826416
147.117859	2492.747314
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161.09584	2798.520752
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165.068527	304.548676
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167.084412	785.596313
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171.079071	1222.972412
171.115677	2791.577148
173.095123	3950.050049
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177.089294	339.452332
177.12587	347.670563
179.084564	464.444855
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199.110367	1667.917969
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225.161911	572.781494
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237.125854	523.395081
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239.142868	5860.845215
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241.158691	13268.914062
243.136917	592.396912
243.169189	128.837906
245.154266	585.816589
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285.151917	305.197418
285.187531	1350.822266
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291.177277	5861.168457
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317.21637	201.653992
327.200684	25375.576172
345.211548	5871.572754
351.199554	158.990326
369.211334	3092.047607
387.221954	2678.729736
405.231415	18074.326172
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427862
PEPMASS=163.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxycumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2=C(C=CC=C2)C=C1O
INCHI=InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
INCHIAUX=MJKVTPMWOKAVMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427862
SCANS=251
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37.479313	47.0
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165.059433	71.0
170.770096	29.0
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183.399734	33.0
194.90126	95.0
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862.957397	31.0
909.22467	28.0
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1253.2323	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427863
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427863
SCANS=252
37.007244	55.981987
39.022964	218.54744
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145.052963	195.092361
146.050415	58.160503
146.061462	20639.416016
146.069901	158.85408
147.059769	63.194069
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427864
PEPMASS=325.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427864
SCANS=254
44.049721	111.405464
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307.184662	9346.716797
325.175079	223.708344
325.196136	80200.0625
325.696655	99.720261
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427865
PEPMASS=497.229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_quinine [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYCFXYHJFSKMBL-OVWYZSLCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427865
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427865
SCANS=255
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427867
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427867
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167.0802	27.793518
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168.150467	164.575027
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427868
PEPMASS=371.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_syringic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C(=O)O)cc(OC)c1OC(=O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C17H14N4O6/c1-25-13-7-11(16(22)23)8-14(26-2)15(13)27-17(24)10-4-3-5-12(6-10)21-9-18-19-20-21/h3-9H,1-2H3,(H,22,23)
INCHIAUX=BLSJDLYIIBLYIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427868
SCANS=258
25.515444	24.0
26.602842	21.0
29.913692	26.0
34.999229	24.0
41.038143	122.0
52.814095	65.0
57.063843	63.0
58.218956	21.0
77.980072	25.0
91.319275	29.0
100.93943	54.0
101.058838	834.224121
101.16259	37.0
107.794579	23.0
111.039253	59.0
111.044334	486.0
112.127327	41.0
119.342079	25.0
129.053802	1441.0
142.132996	153.0
142.160889	98.0
144.005569	25.0
147.0634	98.0
147.068176	50.0
158.733429	21.0
177.112762	28.0
218.028107	31.0
222.7771	22.0
234.85379	25.0
268.405334	29.0
303.623047	25.0
325.326904	67.0
352.394897	57.0
369.316559	26.0
370.43988	71.0
371.16095	143.0
395.955994	35.0
481.150818	31.0
488.476135	35.0
496.903137	21.0
519.884277	22.0
527.398071	23.0
533.882324	30.0
627.975647	27.0
628.848755	21.0
711.750305	34.0
768.05011	31.0
829.539795	33.0
873.047852	44.0
876.70166	37.0
891.797119	28.0
913.698059	21.0
971.660278	25.0
1154.868774	21.0
1154.919067	22.0
1166.381226	21.0
1265.971313	27.0
1281.983887	22.0
1287.008789	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427869
PEPMASS=818.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](OC(=O)c2cccc(n3cnnn3)c2)[C@H]1O
INCHI=InChI=1S/C33H47N5O19/c1-11-18(35-15-6-13(7-39)19(42)29(20(15)43)55-30(50)12-3-2-4-14(5-12)38-10-34-36-37-38)21(44)25(48)32(52-11)56-28-17(9-41)54-33(26(49)23(28)46)57-27-16(8-40)53-31(51)24(47)22(27)45/h2-6,10-11,15-29,31-33,35,39-49,51H,7-9H2,1H3/t11-,15+,16-,17-,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-,28-,29+,31-,32-,33-/m1/s1
INCHIAUX=AALKFUQELXWNKA-GQBZUKQUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427869
SCANS=259
111.04332	93.290489
123.043518	129.606369
146.0802	1736.379639
250.110016	54.73077
268.123383	101.953735
286.127899	433.428375
286.1315	123.300148
304.121521	36.555588
304.142395	8064.57666
304.170593	50.793858
335.102264	23.44282
660.232666	250.353378
790.276306	152.446884
790.292603	207.421356
800.29364	47.929554
818.294067	9575.240234
818.337769	96.077003
818.348633	40.227928
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427870
PEPMASS=818.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COC(=O)c2cccc(n3cnnn3)c2)[C@@H](O)[C@H](O)[C@H]1O
INCHI=InChI=1S/C33H47N5O19/c1-11-18(35-15-6-13(19(41)22(44)20(15)42)9-52-30(50)12-3-2-4-14(5-12)38-10-34-36-37-38)21(43)26(48)32(53-11)56-29-17(8-40)55-33(27(49)24(29)46)57-28-16(7-39)54-31(51)25(47)23(28)45/h2-6,10-11,15-29,31-33,35,39-49,51H,7-9H2,1H3/t11-,15+,16-,17-,18-,19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,31-,32-,33-/m1/s1
INCHIAUX=AYTITBYWVWAKHK-LQBZMRGHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427870
SCANS=260
95.048409	68.481361
111.044365	70.066162
123.042816	225.775513
128.069534	469.348541
141.053879	56.982277
145.039688	137.809784
146.079788	3404.083496
163.050156	97.108841
250.110336	98.437256
268.11911	235.314255
268.123322	141.824051
286.130707	421.373199
304.115417	19.705574
304.142639	10193.302734
304.159973	157.218338
304.166992	79.161324
305.151215	82.488991
335.104797	169.996826
452.173065	43.367954
476.178436	605.840881
632.232666	37.53442
638.237915	59.939461
643.224304	53.595394
645.207947	38.166538
660.253479	32.867119
661.247864	46.722424
790.289429	989.968323
818.293457	10740.65332
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427871
PEPMASS=369.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427871
SCANS=261
77.038544	327.67099
99.025017	75.002869
109.100822	86.666481
147.113251	80.334061
152.062317	164.784592
153.071396	382.06604
165.071655	234.987991
215.026016	660.218079
215.082458	61.998634
228.095062	115.996315
233.036224	63.333652
251.048691	211.518631
327.082245	2782.414062
369.126282	483.78183
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427873
PEPMASS=463.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1H-1,2,3,4-tetrazol-1-yl) benzoic acid_catchine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1O)c1cccc(n2cnnn2)c1
INCHI=InChI=1S/C23H18N4O7/c28-15-8-17(29)16-10-19(31)22(33-21(16)9-15)12-4-5-20(18(30)7-12)34-23(32)13-2-1-3-14(6-13)27-11-24-25-26-27/h1-9,11,19,22,28-31H,10H2
INCHIAUX=BRWSFAUADIHBHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427873
SCANS=263
68.996368	87.559502
75.021172	68.096825
77.038391	157.607162
89.03907	79.264198
90.034477	1699.500854
92.050087	546.924805
92.056007	83.083542
93.032501	169.919388
102.031693	116.541725
105.033424	271.490326
107.048668	96.536972
111.041573	244.125717
111.047226	78.318115
115.054893	81.735886
117.044205	3958.909424
117.070969	16.926332
118.04982	109.748917
119.059143	1226.018677
120.043159	989.257996
121.036819	129.780441
123.028748	68.683197
123.034477	42.083801
123.043213	26071.013672
123.063118	47.543335
127.037842	92.547363
130.027664	484.846283
131.058456	89.553108
135.042664	365.193115
135.054489	204.411484
137.022537	134.911835
137.068665	74.766289
138.054443	100.130287
139.037888	6027.981445
144.05452	85.410492
145.038467	14758.894531
145.048889	298.288391
147.054367	1693.358887
149.02269	133.43132
151.037476	1614.350098
154.047104	522.987671
163.037262	379.450989
163.049576	429.764221
163.073563	116.494812
165.064331	278.627289
167.034561	62.432526
176.035507	107.990417
185.061569	52.842602
187.076981	81.358047
189.051834	136.077545
191.057159	349.673218
197.057922	89.028755
203.070297	31.625435
215.069061	159.819107
226.059708	59.133041
227.069046	111.031334
231.063736	63.832619
239.084015	103.05751
243.065826	170.52478
255.069901	205.908951
267.082672	169.577774
269.088715	87.81575
269.098053	109.293381
270.079529	81.03418
271.062073	608.280273
273.080353	699.457642
283.077087	233.528198
294.078674	46.407436
298.081055	31.765501
313.088898	52.274948
325.100555	783.187866
337.100647	39.121151
435.11673	116.164658
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427874
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427874
SCANS=265
67.053307	251.167023
77.038437	983.026672
81.069618	1501.780029
91.054253	2574.251465
93.069969	2574.064697
95.049896	412.271515
95.085388	1558.14856
97.064751	9646.288086
101.023399	4946.178223
103.053635	470.228149
105.069359	4395.885254
107.084976	2953.345459
109.064461	5743.458984
111.080009	788.399414
115.053421	877.726685
117.069145	1973.334351
119.084969	10090.852539
121.06414	22775.691406
123.079834	7135.856445
129.068893	2067.376953
131.084351	4586.193848
133.064194	1085.920898
133.100082	3014.963623
135.079544	5387.012695
137.095276	1282.748413
141.068985	1808.709106
143.084396	5126.044434
145.064194	1108.573364
145.100067	6380.470703
147.079498	4156.501953
147.115906	3795.412354
149.095551	2073.858398
151.074493	860.641968
153.067795	402.819183
155.084595	2659.017334
157.064575	522.372192
157.100052	5384.038086
159.079117	3421.352051
159.115814	5656.448242
161.095108	3809.42041
161.131775	1029.819092
163.110672	7590.713379
165.068787	338.44342
165.090179	547.363342
167.084427	1355.865967
169.100235	5351.384766
171.079712	1749.053589
171.116074	4242.21875
173.095291	4707.366699
173.131775	1291.658936
175.111176	3425.368652
177.0896	472.711975
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187.073868	183.240128
187.111526	6942.201172
187.147858	426.830627
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199.147888	1546.975952
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219.13858	685.737915
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239.181595	406.666992
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241.160324	19370.671875
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245.13382	282.031097
245.155441	857.576172
247.15007	883.44574
249.129272	707.727295
249.166275	2414.093506
251.145157	3979.434326
251.182098	562.384583
253.125275	320.127502
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257.155762	753.944153
258.142517	179.193207
259.171112	413.123413
261.167206	193.217133
263.146454	1478.393188
263.181213	1737.864502
265.161072	1663.656494
267.141205	767.689575
267.176941	10777.568359
269.156281	1041.751709
269.192291	4815.441895
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273.166718	817.364685
276.153625	330.111603
279.177032	937.816284
281.156433	3333.486084
281.19339	6826.001953
283.172211	695.780151
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287.204315	1851.282471
291.178009	9461.245117
294.166992	325.842499
297.189117	2765.491943
299.168304	614.283875
299.204895	3113.206055
301.181915	261.071655
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312.176025	356.864807
315.200653	697.682068
327.200012	35705.25
343.195648	182.426163
345.21048	8356.276367
351.198883	317.089355
369.210449	3825.178711
387.220886	3075.677246
405.231323	24986.958984
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427875
PEPMASS=139.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427875
SCANS=267
21.700045	32.0
25.135567	21.0
28.921516	34.0
34.876141	75.0
36.588226	23.0
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39.023045	1436.957153
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42.034554	79.0
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62.014488	53.0
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65.038544	1294.996094
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102.013741	57.0
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418.174927	25.0
423.173248	28.0
429.645905	29.0
443.259827	22.0
450.090912	39.0
474.269287	22.0
509.426727	31.0
523.570801	30.0
543.524963	25.0
572.606445	27.0
582.615601	24.0
596.32019	22.0
599.154663	42.0
622.793396	21.0
872.921753	25.0
901.896362	25.0
906.382507	21.0
911.298035	37.0
921.92926	31.0
962.49762	40.0
967.370728	22.0
1061.941284	22.0
1111.914429	20.0
1142.628662	24.0
1181.063721	42.0
1237.323242	33.0
1244.764893	28.0
1253.92981	22.0
1268.049316	33.0
1275.346558	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427877
PEPMASS=146.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427877
SCANS=269
39.021629	76.462021
41.037342	26.909771
50.014862	260.947296
51.014923	15.066128
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53.001617	36.253674
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63.022682	85.251244
65.00174	23.841902
65.038208	564.419189
73.006653	42.091728
74.014908	496.993591
75.022629	3919.853516
75.026909	50.182247
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76.017227	247.942383
76.028137	71.468864
77.03833	3395.818359
78.032799	195.086563
78.038307	67.752632
88.019104	22.834003
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91.061996	33.341991
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100.019836	18.62937
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102.033142	1241.577148
104.026566	33.524399
116.049492	47.993416
117.056931	2419.11377
117.069313	43.995026
118.058197	112.782173
118.064812	4549.081543
118.073334	63.695305
119.048584	82.388702
119.070335	25.753588
127.036331	56.050976
127.041473	260.394073
128.041214	79.925034
128.04892	5742.166992
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129.045135	210.224991
129.055908	25.893349
144.043335	26.561756
145.05069	150.601379
146.049149	41.038315
146.059479	14153.271484
146.075989	40.277538
146.247177	21.101015
147.077377	28.682606
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427879
PEPMASS=96.0444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427879
SCANS=271
39.023724	27.910402
50.014515	504.231598
51.022583	1066.869263
51.025436	129.231598
52.018978	43.466122
78.032379	66.905907
78.033348	2052.41748
78.114204	10.326631
96.04525	223.513519
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427880
PEPMASS=325.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427880
SCANS=272
41.038784	190.162521
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55.054146	483.326141
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107.084137	352.284058
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120.080994	607.073975
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214.086334	616.115784
221.083878	234.585861
223.095764	326.976257
224.108017	1090.63855
226.123886	1354.134766
234.090591	422.366913
235.085373	174.930954
235.092697	266.283508
236.107407	472.185028
237.101303	282.279083
239.119904	467.111237
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240.141586	230.333694
248.108887	377.48056
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250.121262	530.129944
250.127533	258.488495
251.120911	1192.032349
252.137863	454.193695
253.135452	4004.060303
254.155289	234.788605
262.127167	197.870148
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265.13501	256.569733
266.14209	273.154419
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276.140625	289.634735
277.1297	139.365555
278.157227	476.186249
279.151733	2081.834229
281.170288	449.293488
282.152191	978.072083
296.167328	237.186432
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307.184723	11465.112305
325.195404	94426.242188
325.216705	742.855835
325.695343	193.350174
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427882
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427882
SCANS=274
38.015068	87.993813
43.017769	3730.713867
50.014061	102.275009
51.022545	333.599121
53.037769	39.422184
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60.082203	65.772118
62.015152	80.577461
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103.055687	59.078449
105.033134	64.877426
105.037277	75.383163
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133.015808	32.906277
149.060135	2734.351318
167.069733	1354.175781
168.080902	55.582989
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427883
PEPMASS=369.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
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INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427883
SCANS=275
57.069065	22.604582
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327.08313	22507.398438
327.108368	37.149185
369.130219	1116.800659
369.211884	53.901245
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427885
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427885
SCANS=277
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369.210632	3359.383301
387.221069	2429.652588
405.100677	181.087265
405.231079	20906.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427886
PEPMASS=163.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxycumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1OC2=C(C=CC=C2)C=C1O
INCHI=InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
INCHIAUX=MJKVTPMWOKAVMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427886
SCANS=279
51.023159	408.212097
55.935238	161.497543
63.022919	441.048065
71.93029	111.420792
77.038284	3596.248535
79.054588	161.499649
92.025986	1950.229492
104.010941	62.026379
105.03727	414.013763
107.05233	74.815773
120.02272	261.947235
133.03064	1188.454712
135.046677	1152.578979
163.038773	1256.786865
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427887
PEPMASS=139.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427887
SCANS=280
25.577036	35.0
29.505779	22.0
31.404274	27.0
37.805336	34.0
38.295288	44.0
39.022987	1104.265991
39.027191	85.0
39.030273	69.0
40.420773	33.0
40.607925	25.0
41.85667	27.0
45.509785	22.0
46.348309	23.0
52.909954	35.0
54.947029	100.0
57.916431	23.0
58.745365	23.0
62.807007	21.0
64.9925	96.0
65.038208	1400.0
65.778374	48.0
68.053596	88.0
69.043694	53.0
78.984169	153.0
81.035225	76.0
83.049614	106.0
85.076363	181.0
87.020912	23.0
89.559219	21.0
93.03466	1064.0
93.069862	57.0
94.150681	35.0
96.080292	71.0
96.679962	27.0
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110.037277	85.0
110.073509	104.0
111.05706	95.0
122.078377	151.0
122.441658	27.0
139.122955	96.0
160.411789	24.0
203.585449	31.0
238.690887	25.0
281.677185	24.0
289.351532	21.0
315.839783	23.0
331.294189	21.0
373.800995	27.0
375.40509	23.0
377.854065	27.0
479.94693	21.0
494.750977	33.0
539.994873	34.0
682.676636	22.0
745.607056	21.0
776.708252	21.0
784.951904	21.0
817.558167	24.0
853.943054	38.0
893.494385	26.0
906.528992	31.0
954.686462	21.0
1019.464539	23.0
1044.232788	22.0
1103.744873	27.0
1189.121826	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427888
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427888
SCANS=281
39.02314	100.722565
49.006752	66.115456
50.014854	256.408661
51.019032	22.781195
51.023273	1423.340332
51.036606	55.249973
53.040138	50.135105
63.021248	66.218414
65.038109	779.61554
71.060097	106.85923
74.015152	544.954712
74.024841	18.798746
75.011101	31.063631
75.02256	4522.75293
76.017723	387.084564
77.031181	29.248117
77.038406	3787.775879
77.042793	64.903267
78.033401	270.00708
78.046059	23.911322
80.049606	180.949509
89.035255	40.919216
89.038742	392.351044
90.04657	539.950073
91.05442	2942.751953
101.039993	3705.083984
102.035355	1441.001587
102.039192	128.316193
104.011574	37.174446
116.05085	82.815689
117.059097	2767.124756
118.044418	23.973385
118.067238	5910.141113
118.073486	56.513649
119.052322	78.384682
119.073082	79.385208
120.048035	74.189758
126.036133	34.353535
127.043091	148.863266
128.051285	6688.037598
129.040161	30.65045
129.046631	390.845184
130.040939	192.797058
145.052719	317.174591
146.060928	19649.662109
146.079712	19.777609
147.018692	14.796079
147.054062	46.212456
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427890
PEPMASS=96.0444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427890
SCANS=283
50.015274	936.272461
51.011101	75.749901
78.033562	2830.940186
96.045776	204.567383
97.079315	89.466209
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427891
PEPMASS=132.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Trans-L-4-Hydroxyproline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1C[C@@H](C(O)=O)NC1
INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427891
SCANS=284
32.291279	22.0
42.010658	30.0
43.877262	30.0
54.321655	24.0
54.516724	24.0
60.358028	20.0
82.913002	20.0
85.192528	22.0
96.295158	25.0
100.537628	29.0
108.432671	31.0
115.05719	77.0
119.45668	24.0
131.106384	73.0
131.231812	25.0
148.596786	22.0
149.272263	27.0
155.019699	21.0
163.914566	28.0
177.976273	25.0
187.798553	43.0
196.673584	21.0
198.633636	24.0
258.447327	29.0
262.81369	23.0
283.40213	23.0
293.540924	23.0
297.265106	26.0
356.477722	23.0
362.150177	30.0
415.145752	40.0
429.821381	33.0
506.039978	22.0
510.584564	30.0
517.550659	20.0
529.844788	33.0
541.9823	36.0
551.267273	25.0
559.167236	22.0
695.205872	25.0
698.60498	35.0
736.065552	26.0
795.976074	26.0
927.05896	36.0
931.489319	31.0
966.729553	22.0
1051.505249	34.0
1125.909058	21.0
1125.935425	27.0
1139.467041	24.0
1141.65625	22.0
1152.161621	21.0
1217.029785	23.0
1242.971436	23.0
1247.027222	42.0
1266.741333	25.0
1277.372192	31.0
1280.671387	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427892
PEPMASS=325.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=[H][C@@]1([C@@H](C2=CC=NC3=CC=C(C=C23)OC)O)C[C@@H]4CC[N@]1C[C@@H]4C=C
INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
INCHIAUX=LOUPRKONTZGTKE-WZBLMQSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427892
SCANS=286
39.023155	185.309296
41.038906	453.164062
44.04903	360.808807
53.038651	1009.150513
55.053936	609.367676
56.049171	231.898849
65.038445	192.437561
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67.05484	1125.3125
68.049004	1160.936523
70.064316	356.655365
77.038605	1485.640381
79.05423	7624.438477
80.049072	4485.44043
81.06971	10987.65625
82.06514	5962.343262
84.080482	841.391052
86.060432	229.749573
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91.054161	1966.36853
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94.065384	2375.962646
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105.070946	905.623108
106.066589	1002.294006
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120.084084	571.344666
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249.116364	239.404434
250.121048	533.257141
251.118683	2653.935547
251.12941	233.667389
252.138855	670.308228
253.13446	5484.326172
254.154846	302.360565
262.122589	332.442596
264.138428	2092.000977
265.134064	749.890137
266.154083	483.771179
268.17038	190.099701
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297.201202	1002.899414
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324.203247	521.083801
325.195862	139241.859375
325.218445	3336.338623
325.673431	195.268143
325.695038	604.483643
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427893
PEPMASS=520.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_quinine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SZNYBDHMTSWGIC-QWENJRSESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427893
SCANS=287
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521.242859	153.0
521.269348	582.827881
1209.126099	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427894
PEPMASS=111.621
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427894
SCANS=288
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627.08667	25.0
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639.150024	23.0
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660.186951	22.0
694.351685	29.0
703.861023	23.0
711.851868	22.0
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775.267639	37.0
783.961792	23.0
817.176697	35.0
840.55011	29.0
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889.200989	25.0
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1002.644104	25.0
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1101.219971	26.0
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1108.214722	31.0
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1136.96106	24.0
1141.850098	23.0
1190.936401	24.0
1257.288086	29.0
1286.043701	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427895
PEPMASS=167.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-Hydroxy-4-methoxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(OC)C=C1O)=O
INCHI=InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
INCHIAUX=UILPJVPSNHJFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427895
SCANS=289
51.023376	115.644089
63.023525	173.435379
77.038345	129.20871
77.040726	139.514862
87.023804	221.488449
89.039696	500.262909
113.038925	471.21582
114.046516	80.612305
115.054749	637.550354
116.049049	108.256393
126.049042	84.920525
128.045868	100.902557
138.042114	73.329994
139.054169	3044.871094
140.049316	2767.451904
140.062775	207.917023
165.058563	99.918449
166.064438	4312.990234
167.072021	6923.729004
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427896
PEPMASS=195.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=trans-ferulic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(/C=C/C(O)=O)=CC=C1O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427896
SCANS=290
39.022884	78.0
43.584866	37.0
51.022881	1130.0
51.036167	123.0
54.014183	69.0
62.016922	77.0
63.022545	818.923767
64.032249	855.592346
65.034142	77.0
66.01091	75.0
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74.014961	78.0
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76.031006	443.326935
77.02961	72.0
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80.024971	53.0
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87.023582	102.0
88.026039	60.0
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102.032372	79.0
103.05246	35.0
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106.065933	118.0
113.03904	749.340515
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115.054771	1642.448608
116.049782	429.781616
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139.054092	2590.301514
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167.090088	150.372604
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190.052521	29.0
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194.060104	2314.992676
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195.047028	59.0
195.06842	17448.826172
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195.688324	40.0
196.942215	42.0
197.143036	50.0
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204.462189	29.0
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291.659943	33.0
422.510925	29.0
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990.798096	46.0
999.918579	29.0
1038.680908	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427898
PEPMASS=841.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(COC(=O)c2ccccc2Nc2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
INCHI=InChI=1S/C38H52N2O19/c1-15-23(40-20-11-16(24(43)27(46)25(20)44)14-54-35(52)18-9-5-6-10-19(18)39-17-7-3-2-4-8-17)26(45)31(50)37(55-15)58-34-22(13-42)57-38(32(51)29(34)48)59-33-21(12-41)56-36(53)30(49)28(33)47/h2-11,15,20-34,36-51,53H,12-14H2,1H3/t15-,20+,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,36-,37-,38-/m1/s1
INCHIAUX=IGICOHXCPGUGBY-YXUBJQNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427898
SCANS=294
128.071533	112.027054
146.081161	608.843262
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196.074432	139.911896
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268.120239	119.169083
286.131012	366.057587
304.141876	5842.588379
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305.149628	170.0578
308.13736	50.120144
466.18985	30.593323
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628.233765	53.781464
628.243591	1538.756714
628.250366	28.855207
629.237305	146.709167
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683.263123	22.311754
806.4245	13.552388
841.296753	27.123032
841.32196	3339.958496
841.328308	47.62188
841.350952	19.907303
841.37262	52.913864
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427899
PEPMASS=841.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_Acarbose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3COC(=O)c3ccccc3Nc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
INCHI=InChI=1S/C38H52N2O19/c1-15-23(40-20-11-16(12-41)24(43)27(46)25(20)44)26(45)31(50)37(55-15)58-33-21(13-42)57-38(32(51)29(33)48)59-34-22(56-36(53)30(49)28(34)47)14-54-35(52)18-9-5-6-10-19(18)39-17-7-3-2-4-8-17/h2-11,15,20-34,36-51,53H,12-14H2,1H3/t15-,20+,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,36-,37-,38-/m1/s1
INCHIAUX=MHHIOBCRFDSUFR-YXUBJQNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427899
SCANS=295
134.102585	24.091173
146.080246	91.54995
304.141235	74.84417
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427900
PEPMASS=369.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=curcumine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CC(/C=C/c1ccc(O)c(OC)c1)=O)/C=C/c2cc(OC)c(O)cc2
INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427900
SCANS=296
58.064838	230.171249
77.038048	389.894562
84.080177	179.39653
86.096054	358.28717
91.054008	427.281525
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115.075302	74.057587
119.086037	64.571701
123.115852	83.628525
129.070099	63.085812
129.101685	7904.632324
129.112732	103.056831
130.158173	134.486649
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152.061615	644.190796
165.065872	87.834297
167.071838	113.993202
168.056595	136.660416
174.160461	83.454399
195.088562	409.255524
196.074768	8118.947754
215.025803	442.594391
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251.048141	437.407623
253.13504	1342.750732
267.11441	1211.307129
279.119934	60.943546
298.194366	516.262939
327.082367	5276.986816
368.176117	66.943169
369.12558	796.184753
370.27478	132.542725
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427902
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_Luctulose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C25H31NO12/c27-10-16-21(22(32)25(34,12-28)38-16)37-24-20(31)19(30)18(29)17(36-24)11-35-23(33)14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,16-22,24,26-32,34H,10-12H2/t16-,17-,18+,19+,20-,21-,22+,24+,25-/m1/s1
INCHIAUX=WNNRFKMWEZJNOF-JAULDISCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427902
SCANS=298
69.033569	51.855927
85.027893	105.141968
91.039368	49.234238
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109.028664	10.652083
127.036995	48.92104
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140.049606	28.148878
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166.065674	41.253525
167.072083	151.695694
195.064941	11.587296
195.067734	33.59483
196.06221	40.966125
196.075058	21118.341797
196.098251	82.537285
196.116135	34.090202
196.615601	30.605854
197.06955	40.478947
210.090744	113.587837
214.086884	974.544189
220.076675	98.216339
221.087265	34.669456
234.087463	19.888037
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276.103882	18.441257
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281.053375	105.664772
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304.098633	37.622101
326.966675	45.263145
340.121674	585.964966
343.017578	73.449875
358.118286	27.676247
358.133087	2164.062256
376.1427	1582.887817
376.150238	109.147507
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400.144623	21.893665
401.148376	32.046059
484.161102	28.345537
502.167572	109.400574
502.177368	25.634401
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520.177612	180.641296
520.182739	20.517365
520.197693	11.651086
537.295471	42.638237
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427903
PEPMASS=538.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_Luctulose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C25H31NO12/c27-10-16-18(29)19(30)20(31)24(36-16)37-21-17(38-25(34,12-28)22(21)32)11-35-23(33)14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,16-22,24,26-32,34H,10-12H2/t16-,17-,18+,19+,20-,21-,22+,24+,25-/m1/s1
INCHIAUX=FBJGCQJJPQZXGV-JAULDISCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427903
SCANS=299
25.087126	24.0
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40.073349	23.0
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59.116116	23.0
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61.328857	23.0
69.03817	77.0
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80.14859	36.0
92.586426	24.0
121.464729	25.0
127.035881	60.0
127.040329	66.0
129.100372	55.0
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145.059235	111.0
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150.647263	34.0
167.073151	79.0
171.392181	23.0
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187.104187	29.0
190.949966	26.0
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196.074936	5435.600098
196.086502	85.0
196.088715	69.0
196.090942	77.0
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214.083649	97.877625
214.091797	76.847366
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280.097595	51.0
280.918915	25.0
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286.396149	23.0
296.402344	25.0
304.094116	91.0
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327.635376	36.0
330.992554	52.0
340.120392	379.727844
351.483856	25.0
358.134155	976.295654
358.168945	67.0
366.137482	25.0
376.139038	44.0
390.221771	25.0
397.163483	29.0
397.985809	23.0
399.230713	25.0
408.418213	29.0
419.872589	44.0
421.450958	24.0
433.360504	24.0
436.904449	35.0
450.721771	24.0
466.983765	24.0
482.885468	24.0
489.730225	37.0
493.118103	31.0
515.900085	23.0
537.280884	45.0
586.78241	24.0
601.11615	29.0
605.55127	31.0
636.555847	28.0
656.028076	25.0
699.624023	33.0
719.639038	23.0
753.38916	25.0
792.848816	30.0
799.820374	24.0
805.98468	29.0
823.197876	31.0
927.523499	24.0
943.62677	42.0
946.125854	23.0
979.195312	32.0
1025.201172	29.0
1065.450439	34.0
1086.408691	32.0
1142.503662	24.0
1154.081787	32.0
1166.311279	26.0
1197.861694	24.0
1279.633301	25.0
1294.815796	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427904
PEPMASS=538.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_Luctulose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)O[C@@H]1CO)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C25H31NO12/c27-10-16-20(36-23(33)14-8-4-5-9-15(14)26-13-6-2-1-3-7-13)18(30)19(31)24(35-16)37-21-17(11-28)38-25(34,12-29)22(21)32/h1-9,16-22,24,26-32,34H,10-12H2/t16-,17-,18-,19-,20+,21-,22+,24+,25-/m1/s1
INCHIAUX=DDCRRLOMKSFHCL-POYWDIDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427904
SCANS=300
109.028465	50.927013
127.038841	141.663666
145.049683	168.247421
167.069962	89.230255
195.068436	24.949427
196.074875	5671.883789
196.085449	81.45031
210.088928	52.903904
214.086426	1099.679199
220.078598	30.3571
292.107361	36.289955
326.991699	23.304276
340.125366	159.723923
358.131042	184.113708
358.136322	408.044281
359.146057	40.734055
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427905
PEPMASS=486.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_catchine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C28H23NO7/c30-18-13-22(31)20-15-24(33)27(35-26(20)14-18)16-10-11-25(23(32)12-16)36-28(34)19-8-4-5-9-21(19)29-17-6-2-1-3-7-17/h1-14,24,27,29-33H,15H2
INCHIAUX=GTMAPNFGOKRLQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427905
SCANS=301
35.056854	23.0
39.209862	25.0
64.987999	21.0
75.295425	22.0
78.038269	21.0
95.436234	23.0
113.037781	31.0
119.057335	101.0
120.102806	23.0
139.037338	211.0
139.039444	121.0
165.052795	116.0
166.065872	67.0
179.416351	23.0
195.071823	53.0
196.057007	75.0
196.074127	1459.040283
196.099838	89.0
199.044174	21.0
264.218689	21.0
265.24295	21.0
287.106232	21.0
287.944458	27.0
297.454773	27.0
302.985321	25.0
319.880768	23.0
335.034729	24.0
384.207123	20.0
473.195709	25.0
482.4151	27.0
486.388855	45.0
516.947144	27.0
551.562866	23.0
563.558533	24.0
610.117188	23.0
757.413391	34.0
762.022949	34.0
837.917725	26.0
892.198975	30.0
957.000366	21.0
1004.322449	20.0
1113.37085	27.0
1182.093262	20.0
1198.414917	29.0
1212.260498	27.0
1283.165161	21.0
1289.775635	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427906
PEPMASS=498.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_quercetine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C28H19NO8/c30-17-13-21(32)24-23(14-17)36-27(26(34)25(24)33)15-10-11-22(20(31)12-15)37-28(35)18-8-4-5-9-19(18)29-16-6-2-1-3-7-16/h1-14,29-32,34H
INCHIAUX=RLBXFNJLUBCNPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427906
SCANS=302
27.863192	29.0
29.145288	21.0
39.082073	22.0
68.054634	25.0
86.336456	21.0
100.527069	27.0
106.145203	28.0
111.082596	65.0
114.111336	29.0
115.053406	92.0
127.148216	60.0
130.159683	56.0
139.052795	65.0
142.064835	59.0
142.380173	21.0
147.040955	71.0
148.118484	110.0
151.053207	147.0
161.249374	67.0
163.06868	154.0
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167.071396	1673.222168
168.094955	111.0
171.157166	101.0
178.065582	68.0
178.899979	80.0
182.548904	35.0
185.43573	65.0
187.629562	23.0
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195.87468	79.0
195.884354	113.0
196.045959	37.0
196.060669	58.0
196.074936	55532.574219
196.092926	58.0
196.155106	36.0
196.993439	83.0
197.005905	29.0
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197.106522	75.0
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224.064743	73.0
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241.215408	77.0
252.387772	24.0
259.176392	95.0
266.095306	59.0
270.957214	42.0
280.038116	24.0
283.15921	60.0
283.17749	69.0
292.921722	21.0
302.906311	60.0
303.055664	540.121216
315.097046	23.0
319.124176	30.0
328.918915	22.0
341.031921	100.0
342.792511	21.0
364.103241	21.0
374.180237	21.0
386.341248	96.0
391.306152	21.0
395.417389	25.0
421.452942	33.0
426.776337	24.0
428.004242	21.0
438.266571	77.0
449.051819	22.0
456.011353	24.0
458.515625	22.0
461.524689	21.0
467.15271	112.0
477.221893	25.0
479.24353	38.0
497.131195	65.0
497.190216	207.789688
497.212585	72.0
497.256592	40.0
497.289581	75.0
498.134796	65.0
498.20462	67.965515
498.253723	37.0
517.166992	29.0
529.413025	29.0
763.104553	25.0
1058.165161	21.0
1063.316284	21.0
1094.896729	22.0
1127.85376	21.0
1225.822754	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427907
PEPMASS=341.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1cccc2cccnc12)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C22H16N2O2/c25-22(26-20-14-6-8-16-9-7-15-23-21(16)20)18-12-4-5-13-19(18)24-17-10-2-1-3-11-17/h1-15,24H
INCHIAUX=OPKKUIGVGJEDOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427907
SCANS=303
51.022789	79.76667
74.014008	130.737549
77.03801	769.850647
87.022507	89.273529
89.0383	432.089294
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91.054207	871.951965
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118.065063	3130.021729
126.045105	89.964226
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128.054413	59.781601
129.052963	254.119034
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139.05394	3202.05127
140.048584	1489.381226
140.061676	962.650208
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151.053696	1910.28894
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195.876602	192.505875
195.906784	123.477737
195.9189	86.316589
195.932678	142.541794
195.951385	204.559982
195.982468	380.822571
195.990265	292.429108
196.00499	95.950928
196.023895	235.402679
196.039856	713.703369
196.054504	141.149933
196.057114	1494.130127
196.062515	1329.087769
196.07515	1874552.875
196.092636	106273.476562
196.112701	525.375122
196.210251	1793.577148
196.283813	647.576538
196.304245	858.119019
196.371323	125.954002
196.387756	611.111938
196.401001	1465.868896
196.416	849.73407
196.434952	524.569763
196.445221	5435.900391
196.456314	8004.369629
196.504364	30.899515
196.649765	25.93845
196.7556	44.330105
196.768051	25.637339
196.783279	30.724682
196.794449	33.591099
196.873108	83.281731
196.891251	21.85096
196.961014	34.757301
197.039703	27.792652
197.359207	33.728371
197.454865	33.57933
197.467346	27.844238
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427908
PEPMASS=291.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1cccnc1)c1ccccc1Nc1ccccc1
INCHI=InChI=1S/C18H14N2O2/c21-18(22-15-9-6-12-19-13-15)16-10-4-5-11-17(16)20-14-7-2-1-3-8-14/h1-13,20H
INCHIAUX=XPPYUBRBGFWLBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427908
SCANS=304
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196.09317	23044.746094
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196.44577	1739.823608
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197.538071	40.962837
197.821518	46.94054
249.186279	774.728027
291.199097	137.836487
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427909
PEPMASS=307.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-Phenylanthranilic acid_2,4-dihydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccnc(O)c1)c1ccccc1Nc1ccccc1
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INCHIAUX=JNOLSBNHBJWLSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427909
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1287.965576	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427910
PEPMASS=405.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hydrocortison acetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1CC[C@@]2([C@]3([C@H](C[C@@]4([C@](O)(CC[C@]4([C@@]3(CCC2=C1)[H])[H])C(COC(C)=O)=O)C)O)[H])C
INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427910
SCANS=308
43.017979	687.886108
79.053627	925.385864
81.070427	938.56427
83.048889	1147.503906
91.054611	2402.726074
93.070198	2526.966309
95.048523	334.347473
95.085663	1446.835815
97.06501	7469.536621
99.04438	1568.640503
101.023735	2873.818604
103.039391	605.248901
103.053459	173.196869
105.069679	4494.960938
107.049294	592.676208
107.085449	2221.999023
109.06488	4691.841309
109.101212	563.161316
111.080742	462.908203
115.05455	675.229492
117.069679	1826.978516
119.085831	7636.616699
121.064613	19287.787109
121.100548	601.549133
123.080322	5769.697266
128.061401	590.870972
129.069275	1726.919067
131.084976	3552.463135
133.064545	1235.09375
133.100647	2197.2229
135.080063	4258.97168
135.115585	620.886475
137.095795	687.371887
141.06958	1306.609863
143.084808	4039.667236
145.063477	593.917969
145.100525	4623.794434
147.079773	2987.474609
147.116043	2619.856689
149.095078	1735.741821
151.074936	888.150635
153.068954	474.295105
155.084259	1777.205688
157.063568	287.609039
157.100128	4361.624512
159.079895	3307.264404
159.11615	3743.030273
161.0952	3381.856201
161.131332	913.790466
163.073654	198.830109
163.110992	5787.912598
165.069183	349.846802
165.126999	157.839844
167.084015	1074.096069
169.100235	3992.143555
171.079254	1143.746094
171.115677	2842.440918
173.095505	4305.311523
173.131592	1035.117554
175.111115	2741.491699
179.084961	420.639374
181.087311	168.134872
181.100357	1880.045166
183.079987	353.511536
183.115891	3761.768799
185.095505	2451.68042
185.131775	3059.103271
187.111282	5695.480469
189.126663	1878.168335
192.0914	234.042358
193.10051	552.763062
195.116119	2037.475708
197.095474	1180.374268
197.131622	1703.849365
199.111649	1765.598755
199.148163	1303.016724
201.127167	2809.217773
205.100143	297.149017
205.121262	723.17981
207.116394	1201.706299
209.096268	470.942566
209.132156	1840.862793
211.111816	1697.453369
211.147934	1182.095093
213.127319	3464.47876
215.143326	888.541016
217.100571	180.228165
217.123047	734.339539
219.116074	331.215027
219.138779	564.438293
221.096191	198.529968
221.133286	1214.849243
223.111847	987.881592
223.148361	2438.967529
225.127838	3911.704346
225.163177	764.915466
227.143951	2700.371826
229.159637	1095.5
231.1147	148.289154
231.138092	1188.572266
233.133865	641.725037
235.112854	352.118164
235.147217	594.933594
237.127747	540.904541
237.165909	365.949188
239.107178	617.246338
239.143997	6622.340332
239.180374	247.378494
241.124222	246.253922
241.159866	14700.207031
243.138504	626.908691
245.154694	983.983215
247.149368	608.185913
249.128067	718.764404
249.165298	2364.713867
251.143906	2696.404053
251.180908	725.099487
253.125626	237.793869
253.161133	1737.851685
253.195663	192.219803
257.156006	447.59903
258.140533	148.12085
263.145203	1182.713745
263.181274	1052.746338
265.161072	1127.890137
267.139618	822.226318
267.176819	7935.952148
269.156708	1329.965576
269.19165	3410.508301
273.150665	381.916168
273.167877	771.110779
279.178162	985.092834
281.156219	2341.64502
281.193176	5238.616699
283.172791	520.624878
285.187927	1582.69397
287.203827	1650.329102
291.177795	7758.738281
297.188263	2527.724609
299.166718	693.307678
299.20282	2524.710693
309.189178	24593.509766
312.170929	161.019775
315.198822	404.589081
327.200012	27339.626953
345.211212	6812.885254
351.195312	218.477371
369.210815	3028.590576
387.221619	2696.944336
405.231262	19706.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427911
PEPMASS=139.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dihydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427911
SCANS=310
21.576647	33.0
22.814402	27.0
23.010874	27.0
31.822149	32.0
31.988787	35.0
33.1754	42.0
33.540112	102.0
36.410404	70.0
37.008617	258.61972
37.010609	80.0
39.00193	69.0
39.008289	98.0
39.023338	1645.538452
39.027813	111.0
39.209862	51.0
39.793396	37.0
49.715431	42.0
49.883236	26.0
52.027046	69.0
52.380642	25.0
53.00148	302.0
53.359196	27.0
53.939518	37.0
55.054653	42.0
60.003979	103.0
60.974709	60.0
63.020184	95.0
63.022533	79.0
65.038879	2246.203125
65.043152	201.0
65.053246	33.0
67.990349	77.0
69.044724	45.0
69.93383	39.0
70.029579	88.0
70.939941	66.0
72.04377	417.0
72.050354	71.0
76.197945	33.0
77.038269	184.0
78.985092	92.0
79.040344	122.0
80.946564	141.0
80.972183	80.0
81.034348	94.0
82.050934	67.0
83.048691	118.0
84.044327	35.0
84.082062	163.0
85.076843	73.0
89.17215	26.0
93.033226	2240.358887
93.053917	221.0
94.035118	88.0
94.041817	85.0
94.062866	86.0
95.973877	64.0
97.026466	76.0
98.01445	86.0
98.983879	33.0
99.092873	71.0
104.275009	39.0
109.568535	42.0
110.070541	111.0
110.075172	94.0
110.375572	27.0
111.04277	232.625
116.991852	33.0
121.029076	126.0
121.038849	104.0
122.023193	46.0
122.079315	292.658447
122.081589	320.341553
122.087509	73.0
127.443222	39.0
138.056351	78.0
138.106201	92.0
138.11084	107.0
139.079559	55.0
139.086548	82.0
140.068024	44.0
140.121735	49.0
149.369949	29.0
163.671494	41.0
177.804993	29.0
185.197998	29.0
208.292114	27.0
309.033234	32.0
343.423035	27.0
356.049011	48.0
368.442474	26.0
398.251556	26.0
468.2724	27.0
506.360016	37.0
544.596436	31.0
612.967163	36.0
626.441956	28.0
672.235596	31.0
789.396667	31.0
796.559082	33.0
808.260681	34.0
868.845886	30.0
919.470032	26.0
940.198975	27.0
961.547546	29.0
999.740723	37.0
1176.448486	31.0
1177.656982	34.0
1218.661987	27.0
1267.468262	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427912
PEPMASS=146.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=8-hydroxyquinoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2N=CC=CC2=CC=C1
INCHI=InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H
INCHIAUX=MCJGNVYPOGVAJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427912
SCANS=311
39.023445	147.86618
43.029797	176.747894
49.007298	58.836937
50.015293	294.885223
51.023129	1412.80603
51.024487	96.024155
62.986385	35.289909
63.022957	64.075562
65.038284	459.291321
71.06073	182.175735
74.014984	432.579956
75.023003	3537.422607
76.018929	201.753128
77.038879	3288.040039
77.045265	27.2623
78.033401	121.495155
88.019554	38.057583
89.039787	322.691132
91.05471	2201.942139
99.091362	54.413677
100.019722	108.64917
100.030418	53.355183
100.094864	132.660751
100.09771	48.065208
101.039093	2730.328613
101.049599	48.935398
102.033951	1222.944214
116.049606	61.41243
117.057068	2173.62915
118.065239	4135.64209
119.048676	71.175613
127.04287	166.139816
128.04924	4759.446289
129.043777	321.019287
129.055664	165.26651
130.035599	62.300488
130.039444	247.939468
145.052948	122.399094
146.059799	12272.772461
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427914
PEPMASS=96.0445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CN=C1
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427914
SCANS=313
50.014591	197.571548
51.022484	613.338928
78.033829	2131.827393
78.039146	42.980965
96.045876	363.091492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427915
PEPMASS=503.409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_9-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H54O4/c1-5-6-7-8-9-10-11-12-19-36-30(35)22(2)25-13-14-26-29-27(16-18-32(25,26)4)31(3)17-15-24(33)20-23(31)21-28(29)34/h5,22-29,33-34H,1,6-21H2,2-4H3/t22-,23?,24-,25+,26-,27-,28-,29-,31-,32+/m0/s1
INCHIAUX=ICGFTZYUYHEWGY-VDYQKSGCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427915
SCANS=314
67.054237	136.0
69.069374	103.0
78.932579	104.0
81.068695	230.0
85.102196	117.0
89.059853	255.0
91.054932	176.166672
93.070648	295.0
95.084969	868.0
105.066284	94.0
105.069534	657.0
107.050667	93.0
107.085564	971.299744
109.098289	228.836121
109.100822	206.163879
111.0429	94.0
111.080818	209.0
113.132004	81.0
116.0597	90.0
118.077301	102.0
119.078629	100.0
119.083611	977.761841
121.086372	86.0
121.096138	98.0
121.100266	1317.0
121.103249	343.0
123.114891	138.0
128.06192	106.0
129.074371	83.0
131.084137	192.0
133.084946	288.619995
135.078354	155.0
135.081161	91.0
135.115524	264.867676
135.120026	126.132324
137.094513	81.0
137.132645	139.0
137.253983	93.0
140.140305	84.0
143.077911	130.0
145.099503	510.928558
147.078018	169.0
147.116425	692.642578
149.095535	612.328674
149.129898	370.0
155.104828	98.0
159.115677	951.572205
161.095215	200.0
161.132385	1796.421143
163.110046	159.0
163.146759	840.377747
165.089218	397.0
167.104019	239.321915
169.098389	82.0
171.118073	127.0
173.131439	846.634277
175.113297	74.0
175.146652	1874.978394
177.111191	198.338242
177.125336	117.0
179.107697	149.0
181.099213	79.0
183.100418	79.0
183.117767	79.0
185.132263	273.0
187.147034	679.152344
189.161972	516.918823
193.121643	250.0
199.147964	448.320221
201.129425	115.0
201.156647	108.0
201.163849	552.0
203.145416	122.163551
211.14357	84.0
211.155045	98.0
213.162781	83.0
213.169983	134.0
215.14241	146.0
215.181076	314.0
227.177475	421.0
227.183609	114.0
227.946106	91.0
229.158707	194.0
229.1987	140.0
233.189896	172.0
239.149963	167.0
241.195831	132.0
243.17662	140.0
247.169418	179.0
247.20755	201.128571
247.216049	85.0
248.215515	153.0
249.163773	85.0
251.182861	194.0
253.1465	151.0
253.197052	2044.336304
253.213089	215.0
255.095337	109.0
255.202271	127.0
255.213165	13348.769531
257.186615	116.0
264.190857	87.0
271.156982	114.0
273.224091	263.017242
283.245209	5433.95459
287.20816	151.0
287.235962	87.0
291.233398	360.25
292.230743	84.0
292.241547	396.0
293.212189	113.520836
293.228485	1631.529297
301.257233	460.0
311.240692	12041.0
315.182343	234.0
316.193604	209.5
329.251465	1997.0
335.056091	127.0
335.256561	99.420792
359.210358	795.0
403.323761	203.94928
430.339935	94.0
485.18866	90.0
485.35144	386.519348
485.380493	131.581635
485.400421	7689.0
485.426666	74.0
486.352325	598.038696
486.371979	83.0
503.204956	108.0
503.292633	157.0
503.331085	85.0
503.352448	144.0
503.362488	163.0
503.411682	422.262207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427916
PEPMASS=447.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_5-hexen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O4/c1-5-6-7-8-15-32-26(31)18(2)21-9-10-22-25-23(12-14-28(21,22)4)27(3)13-11-20(29)16-19(27)17-24(25)30/h5,18-25,29-30H,1,6-17H2,2-4H3/t18-,19?,20-,21+,22-,23-,24-,25-,27-,28+/m0/s1
INCHIAUX=JRMFWMHUTFTBRE-IDYVCJDFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427916
SCANS=315
57.070263	195.762466
71.085899	1056.430176
85.101234	2616.569824
89.06115	89.576912
99.116776	541.137207
107.07074	71.48687
121.027794	474.882812
133.084381	56.262302
141.163071	571.800415
149.022217	14221.223633
167.032471	430.437653
177.10939	35.255478
195.121658	79.176788
307.195343	68.125786
447.422272	37.051716
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427917
PEPMASS=436.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_N,N-dimethylaminoethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
INCHI=InChI=1S/C26H45NO4/c1-15(24(30)31-16(2)27(5)6)19-7-8-20-23-21(10-12-26(19,20)4)25(3)11-9-18(28)13-17(25)14-22(23)29/h15-23,28-29H,7-14H2,1-6H3/t15-,16?,17?,18-,19+,20-,21-,22-,23-,25-,26+/m0/s1
INCHIAUX=CRIDOTHDKUTQMU-JIXOZQQSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427917
SCANS=316
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199.148453	223.996338
201.158813	112.945549
201.164597	533.419678
203.143524	95.064766
203.179962	207.508575
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213.162399	339.543488
215.179184	559.848022
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217.196976	72.446617
219.176498	88.299271
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229.194382	156.075531
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283.245148	3431.824463
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319.265198	79.734398
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391.288239	2119.927002
436.318176	59.055595
436.345001	22082.982422
436.360016	29.840761
437.314331	39.105141
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427918
PEPMASS=498.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)CC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc1
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INCHIAUX=RUGFVNATPAPANG-PLQCUHSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427918
SCANS=318
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121.100563	1310.043091
123.116234	597.852173
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131.084137	632.304016
133.100861	1288.631348
133.1091	45.221958
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187.146545	1573.750366
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191.142532	260.595062
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197.133911	51.549717
199.148132	764.693604
201.162949	1446.051392
203.142593	289.378967
203.179413	472.640533
205.161896	147.668579
207.1763	90.363075
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213.184036	40.208485
215.170624	179.643082
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217.160126	179.261719
217.194244	78.918167
219.175537	183.877472
220.17572	31.834049
227.179123	930.934509
229.19455	492.51593
231.175369	505.108856
233.191269	144.372284
240.183731	57.457878
241.196823	878.963806
243.212616	119.734497
245.185394	63.944717
245.192001	76.956528
249.189362	21.721802
254.20636	63.291676
255.21019	160.76181
257.229797	36.711452
273.254211	82.193741
283.231171	119.151215
283.244781	9898.886719
301.256287	2935.268555
319.267639	745.496887
427.329224	46.868542
427.339783	70.05529
480.33847	23.156235
498.169098	55.199955
498.24881	91.336266
498.301727	45.748703
498.328857	248.288193
498.358734	66344.953125
498.375854	28.71497
498.387878	203.991013
498.977478	99.913918
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427920
PEPMASS=448.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_piperidin-4-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OC1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LGJFBZNBYFXJFJ-XHINCSLQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427920
SCANS=320
84.080147	188.652161
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102.091133	959.794495
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187.148666	215.488998
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199.14769	129.444168
201.165939	71.505119
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404.316437	50.011013
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448.290924	47.55217
448.344971	17131.017578
448.367615	65.108421
448.376099	27.430801
449.329865	157.455383
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427921
PEPMASS=396.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_2-butyne-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC#CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=KMBWPESZWYBZNU-ABHIKJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427921
SCANS=322
55.055012	29.983053
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241.198502	99.885948
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253.186172	32.196785
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255.157974	30.200342
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355.235413	31.397532
396.238373	33.904598
397.193512	29.820454
397.238434	118.81488
397.279053	582.903564
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427924
PEPMASS=408.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=MVQWVHQPSQQQMG-DYUMUGLVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427924
SCANS=325
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319.26712	1271.611084
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390.308075	276.53067
391.287292	275.548187
408.074677	43.019543
408.289337	70.989365
408.314178	16335.356445
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427927
PEPMASS=519.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_4-bromophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1ccc(Br)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=MCCFRWNACMZGLY-IUORJIDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427927
SCANS=329
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427928
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427933
PEPMASS=472.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MRYNTAKOOPHFBZ-MMKJQUQGSA-N
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SPECTRUMID=CCMSLIB00017427933
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427935
PEPMASS=509.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427936
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427937
PEPMASS=441.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427937
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427940
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_2-fluorophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017427940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427940
SCANS=343
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427941
PEPMASS=530.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_2-iodophenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1ccccc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GSRFWDOZRCXRQK-FWPGNIKOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427941
SCANS=344
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435.084747	102.284538
449.099487	290.124878
531.176147	1507.074951
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427943
PEPMASS=567.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-ursodeoxycholic acid_2-iodophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1ccccc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017427943
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549.201721	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427947
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b, 5-beta_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017427947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427947
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427956
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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491.289917	34.536053
492.285126	48.724194
492.36673	3226.552734
493.374878	21.169355
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427964
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b, 5-beta_1,9-nonanediol [M+H]+
PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017427964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427965
PEPMASS=523.397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b, 5-beta_1,7-heptanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=GSEAYVFLSHNPBE-PEIUVHTRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427965
SCANS=377
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427966
PEPMASS=458.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b, 5-beta_1,5-pentanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MYWBRYXMHNVAOH-WKRPXWFXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427966
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427968
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MYWBRYXMHNVAOH-WKRPXWFXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017427968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427968
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427970
PEPMASS=396.891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b, 5-beta_ethanolamine [M+H-3H2O]+
PI=Pieter Dorrestein
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403.357574	36.0
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852.864075	33.0
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017427972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427972
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416.319153	12935.410156
434.329254	3056.800537
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453.288391	262.87558
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427973
PEPMASS=522.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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INCHIAUX=YISJFECRJASADS-PDZAWSPISA-N
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SPECTRUMID=CCMSLIB00017427973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017427973
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017427983
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COLLISION_ENERGY=N/A
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533.333557	49.729706
533.37262	11380.696289
END IONS

BEGIN IONS
TITLE=CCMSLIB00017427985
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017427985
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017427986
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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471.346313	605.204407
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428000
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428000
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428004
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353.27536	1391.420654
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389.272644	29618.259766
453.370819	263.413879
493.403046	8828.552734
511.413269	13768.682617
529.42334	1970.182861
546.404785	4399.322266
547.435242	4305.466309
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428007
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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SPECTRUMID=CCMSLIB00017428007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428007
SCANS=432
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271.171204	1086.213257
275.182495	146.957321
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279.17688	266.627777
279.215424	134.282837
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297.18924	380.978516
297.259216	148.402435
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307.245056	10233.357422
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317.228882	1578.938232
325.255981	9725.194336
335.240967	7485.854004
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343.266937	1795.18811
353.251831	28953.935547
371.261749	10187.498047
389.272858	7048.624512
465.374084	2895.510254
483.382385	3294.885742
501.390137	363.596161
519.372925	186.432922
519.401428	913.542053
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428009
PEPMASS=505.387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=RRNRWPOKSCZMKQ-SSNKHAJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428009
SCANS=434
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451.357361	4963.429688
469.367432	7378.621094
487.377258	434.673187
505.389893	1542.223511
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428011
PEPMASS=449.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=CJIMETNLCYMIMT-IMLYGNJHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428011
SCANS=437
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428012
PEPMASS=540.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
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540.367554	226842.0
540.981567	229.234421
541.009521	1096.822998
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428014
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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389.273071	5006.44873
425.308105	373.009583
443.315338	574.626526
447.309906	390.376648
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428016
PEPMASS=465.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428016
SCANS=443
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429.30188	325.558136
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428018
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428022
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_pinacol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(C)(C)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=FBTNINQAUNMULI-BXNYNJFOSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428022
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H56O6/c1-22(11-14-30(38)39-18-10-8-6-4-5-7-9-17-34)25-12-13-26-31-27(21-29(37)33(25,26)3)32(2)16-15-24(35)19-23(32)20-28(31)36/h22-28,31,34-36H,4-21H2,1-3H3/t22-,23+,24-,25-,26+,27+,28+,31+,32+,33-/m1/s1
INCHIAUX=BMUIUENWDMFURG-NTYSHOIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428044
SCANS=477
69.069626	290.115479
81.069649	763.025635
83.085037	595.511475
85.064072	451.462158
93.069962	932.605286
95.086342	1395.186157
101.061386	1153.259277
105.071724	2312.592773
107.087135	2178.963135
109.1035	1787.044556
113.061295	957.726929
117.071899	541.187439
119.087883	1299.907471
121.06723	3019.386963
121.102699	1816.678711
123.081665	378.531799
123.118813	1231.032837
125.098495	381.178162
125.135323	313.92926
129.070862	389.533356
131.087097	2194.375244
133.102646	2563.646484
135.082932	342.727692
135.11821	1529.669922
139.11142	524.884521
143.086899	1904.376709
145.101746	4622.469727
147.11763	4582.101562
149.097092	547.457764
149.132568	2831.380127
151.112289	688.920593
155.085739	786.386108
157.100861	2865.581543
159.11676	4571.345215
161.095276	385.116608
161.132187	4127.768555
163.110931	1446.777222
163.1483	1489.908447
165.089676	327.089081
165.127121	759.313904
167.084641	312.127502
169.100845	1331.392212
171.11618	2339.165283
173.095306	514.524902
173.131317	1459.707153
175.072784	441.003662
175.109482	666.014709
175.146683	1203.005981
177.090179	435.56134
177.125519	469.470642
179.104538	563.412476
183.115448	2346.047852
185.131302	3017.224365
187.110703	1005.269775
187.144531	1484.616821
189.090622	1024.550781
189.125183	1056.21582
191.105164	1531.834839
191.14119	361.562317
193.12088	1287.059937
195.114334	786.06427
197.130814	6421.310059
199.146408	4673.312988
201.124313	505.094788
201.162308	1551.579956
203.105392	627.445862
203.142975	378.237122
205.120163	1662.786987
207.134613	665.782471
209.132202	1262.424316
211.14679	4551.354492
213.124512	440.581299
213.162109	9932.364258
215.140945	1910.974365
217.118668	304.098053
217.156219	811.823608
219.13678	1173.506836
221.131042	312.516907
221.153229	324.212677
223.146851	1485.975464
225.126099	1356.980103
225.162552	3104.70874
227.142181	2599.70459
227.177109	831.363403
229.1203	314.550446
229.158447	1196.076782
231.13765	817.047974
231.173798	3561.314209
233.153473	445.91629
235.1474	1422.47168
237.163193	1335.686523
239.17868	3245.515381
241.157898	999.163025
241.194916	1011.019714
243.13768	11489.49707
243.173828	445.511047
245.153702	4608.911133
247.169006	762.132202
249.162949	508.068146
251.181671	817.472351
253.158722	2171.928467
253.196182	1176.029785
255.175339	744.891296
255.195587	3490.927002
255.209854	569.490967
257.153717	2951.258789
257.190125	1038.327026
259.168488	1272.922852
259.206665	495.368317
261.162506	806.853394
265.196716	380.181519
271.170654	4022.689941
271.206512	314.802979
275.178772	317.588593
275.203583	446.562286
277.196533	2153.512695
279.175323	680.874268
281.192871	445.845673
281.226013	407.520203
285.186493	1158.023926
291.216827	618.253723
293.194244	2313.319092
293.22879	1039.024536
295.207916	3176.165283
297.187378	1405.354736
297.258148	334.22171
299.204681	481.54599
307.207184	465.81427
307.245575	27823.238281
309.224152	309.105621
309.260925	325.778839
311.204163	1400.049438
311.239868	468.677795
313.221039	860.193359
317.23053	5770.48877
325.217896	387.465698
325.256531	27585.205078
335.240967	31555.888672
343.267151	4578.080566
347.264496	321.695496
353.227966	329.447662
353.25174	112073.28125
353.274872	2418.48291
371.263	51778.390625
389.273071	52428.765625
477.366943	297.652435
495.382538	12518.298828
513.393066	24385.462891
531.402649	12708.445312
549.413635	28589.832031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428047
PEPMASS=516.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_8-chloro-1-octanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCCl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H53ClO5/c1-21(10-13-29(37)38-17-9-7-5-4-6-8-16-33)24-11-12-25-30-26(20-28(36)32(24,25)3)31(2)15-14-23(34)18-22(31)19-27(30)35/h21-27,30,34-35H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27+,30+,31+,32-/m1/s1
INCHIAUX=HJXIAARKBWCJIR-MIODWPRXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428047
SCANS=481
81.069725	406.597839
85.064514	304.499084
91.054222	337.997589
93.069824	322.55365
95.08683	406.93869
99.045563	237.631073
101.061691	846.951416
105.072441	802.214355
107.087402	891.697937
109.102921	893.414551
113.061646	603.108093
117.072266	398.880341
119.087547	1003.526367
121.103432	743.997131
123.119034	350.327637
125.098595	203.013977
128.064346	195.460678
129.0728	193.873123
131.087631	953.025635
133.098709	245.148163
133.102982	1027.193237
135.118195	608.523376
141.070892	334.213379
143.086731	1367.860107
145.101929	2635.30249
147.117584	2425.861084
149.096359	318.453369
149.132462	902.28125
151.112198	369.958313
155.085846	244.469955
157.100769	1517.228882
159.116318	2534.100342
161.093704	210.466888
161.132324	2005.909668
163.111038	599.791138
163.145218	449.950958
163.149551	174.072739
165.126465	350.228027
169.100204	660.546814
171.115662	1249.179443
173.096008	210.148834
173.130905	667.181458
175.110535	367.5112
175.146744	570.023071
177.0905	186.049347
177.126404	237.734009
179.105545	347.975372
181.096436	220.988831
182.107361	189.228409
183.115936	883.276062
185.131119	1492.299438
187.112213	356.990631
187.146912	966.23468
189.088913	594.89502
189.125458	517.852295
189.160553	305.417175
191.105972	1088.57666
191.14119	324.858459
193.119888	602.829407
195.115112	550.321106
197.130905	4311.298828
199.14679	2319.109619
201.12648	477.546448
201.161011	479.822296
203.142303	344.397034
203.176208	178.312149
205.12178	855.476318
207.136505	305.284363
209.129395	451.446228
211.147339	1900.426758
213.126541	297.306366
213.162018	6074.679199
215.140976	1143.611694
215.177795	182.542572
217.120224	299.353851
217.157379	522.575989
219.136093	355.781097
221.151443	176.23497
223.146057	597.459656
225.125046	587.886536
225.162476	1522.690063
227.140564	1389.214355
227.178284	440.440735
229.156403	429.575043
231.136642	710.231934
231.173798	2089.229492
233.150833	239.887131
235.145981	868.438538
237.161377	498.555817
239.140762	468.929352
239.1772	1878.74231
241.158188	868.037659
241.193115	607.941162
243.137222	6236.297363
243.172028	327.692932
245.153687	2168.857422
247.167831	480.955261
249.161606	252.094116
251.179291	622.182068
253.158356	1188.810547
253.196152	864.572327
255.209656	415.067749
257.153961	1484.647705
257.191223	618.915894
259.169464	852.710999
259.206726	216.21701
261.147156	374.663513
261.164886	384.340027
265.159637	232.927826
265.194275	322.859833
267.175201	363.110657
269.191498	206.561905
271.170441	1659.087158
273.187714	222.69696
275.179321	408.369202
275.201416	206.081314
277.157776	772.514954
277.197205	983.455261
279.176544	187.259628
279.211212	268.057251
285.187378	560.652161
291.21579	250.976028
293.192627	1671.677002
293.228912	763.080872
295.208313	1745.943726
297.186462	475.682129
297.258728	214.11763
307.245544	15785.012695
309.225281	410.611176
311.204224	321.926514
311.239624	336.25882
313.219727	287.580444
317.229614	2686.0896
325.218903	248.321609
325.256439	17902.371094
335.241425	13633.420898
343.267487	3031.907471
353.19104	291.125824
353.251801	53728.566406
371.261566	21520.431641
389.271973	18082.947266
405.256989	208.873703
489.349762	171.85939
499.332733	4959.143066
517.342834	7585.250488
535.353027	1008.856567
553.327515	337.17215
553.330872	482.35675
553.363342	2987.034668
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428048
PEPMASS=553.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_8-chloro-1-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCCl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H53ClO5/c1-21(10-13-29(37)38-17-9-7-5-4-6-8-16-33)24-11-12-25-30-26(20-28(36)32(24,25)3)31(2)15-14-23(34)18-22(31)19-27(30)35/h21-27,30,34-35H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27+,30+,31+,32-/m1/s1
INCHIAUX=HJXIAARKBWCJIR-MIODWPRXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428048
SCANS=482
81.069725	406.597839
85.064514	304.499084
91.054222	337.997589
93.069824	322.55365
95.08683	406.93869
99.045563	237.631073
101.061691	846.951416
105.072441	802.214355
107.087402	891.697937
109.102921	893.414551
113.061646	603.108093
117.072266	398.880341
119.087547	1003.526367
121.103432	743.997131
123.119034	350.327637
125.098595	203.013977
128.064346	195.460678
129.0728	193.873123
131.087631	953.025635
133.098709	245.148163
133.102982	1027.193237
135.118195	608.523376
141.070892	334.213379
143.086731	1367.860107
145.101929	2635.30249
147.117584	2425.861084
149.096359	318.453369
149.132462	902.28125
151.112198	369.958313
155.085846	244.469955
157.100769	1517.228882
159.116318	2534.100342
161.093704	210.466888
161.132324	2005.909668
163.111038	599.791138
163.145218	449.950958
163.149551	174.072739
165.126465	350.228027
169.100204	660.546814
171.115662	1249.179443
173.096008	210.148834
173.130905	667.181458
175.110535	367.5112
175.146744	570.023071
177.0905	186.049347
177.126404	237.734009
179.105545	347.975372
181.096436	220.988831
182.107361	189.228409
183.115936	883.276062
185.131119	1492.299438
187.112213	356.990631
187.146912	966.23468
189.088913	594.89502
189.125458	517.852295
189.160553	305.417175
191.105972	1088.57666
191.14119	324.858459
193.119888	602.829407
195.115112	550.321106
197.130905	4311.298828
199.14679	2319.109619
201.12648	477.546448
201.161011	479.822296
203.142303	344.397034
203.176208	178.312149
205.12178	855.476318
207.136505	305.284363
209.129395	451.446228
211.147339	1900.426758
213.126541	297.306366
213.162018	6074.679199
215.140976	1143.611694
215.177795	182.542572
217.120224	299.353851
217.157379	522.575989
219.136093	355.781097
221.151443	176.23497
223.146057	597.459656
225.125046	587.886536
225.162476	1522.690063
227.140564	1389.214355
227.178284	440.440735
229.156403	429.575043
231.136642	710.231934
231.173798	2089.229492
233.150833	239.887131
235.145981	868.438538
237.161377	498.555817
239.140762	468.929352
239.1772	1878.74231
241.158188	868.037659
241.193115	607.941162
243.137222	6236.297363
243.172028	327.692932
245.153687	2168.857422
247.167831	480.955261
249.161606	252.094116
251.179291	622.182068
253.158356	1188.810547
253.196152	864.572327
255.209656	415.067749
257.153961	1484.647705
257.191223	618.915894
259.169464	852.710999
259.206726	216.21701
261.147156	374.663513
261.164886	384.340027
265.159637	232.927826
265.194275	322.859833
267.175201	363.110657
269.191498	206.561905
271.170441	1659.087158
273.187714	222.69696
275.179321	408.369202
275.201416	206.081314
277.157776	772.514954
277.197205	983.455261
279.176544	187.259628
279.211212	268.057251
285.187378	560.652161
291.21579	250.976028
293.192627	1671.677002
293.228912	763.080872
295.208313	1745.943726
297.186462	475.682129
297.258728	214.11763
307.245544	15785.012695
309.225281	410.611176
311.204224	321.926514
311.239624	336.25882
313.219727	287.580444
317.229614	2686.0896
325.218903	248.321609
325.256439	17902.371094
335.241425	13633.420898
343.267487	3031.907471
353.19104	291.125824
353.251801	53728.566406
371.261566	21520.431641
389.271973	18082.947266
405.256989	208.873703
489.349762	171.85939
499.332733	4959.143066
517.342834	7585.250488
535.353027	1008.856567
553.327515	337.17215
553.330872	482.35675
553.363342	2987.034668
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428051
PEPMASS=484.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_1,7-heptanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C31H52O6/c1-20(9-12-28(36)37-16-8-6-4-5-7-15-32)23-10-11-24-29-25(19-27(35)31(23,24)3)30(2)14-13-22(33)17-21(30)18-26(29)34/h20-26,29,32-34H,4-19H2,1-3H3/t20-,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
INCHIAUX=KFLDTEAECBWGBK-SSNKHAJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428051
SCANS=486
79.054161	405.017334
81.070023	672.289368
85.064346	583.123352
91.054443	345.091309
93.070328	1157.795288
95.086044	1759.719849
97.102425	1202.892822
101.06076	886.634583
105.071701	1743.115234
107.086472	1609.51001
109.066689	304.895142
109.103493	1601.370605
111.082733	266.105469
113.060699	400.56604
115.113106	279.058563
117.071976	587.027405
119.087807	2141.22998
121.103455	1795.940063
123.081367	271.517944
123.119568	390.085327
128.064392	257.854797
129.07164	1112.214966
131.087112	1998.055786
133.102448	2372.998291
135.081711	333.600433
135.118256	1407.45105
142.077286	452.296967
143.086731	1869.304077
145.10173	3858.119385
147.118118	3457.378418
149.095627	461.327637
149.132019	1420.640137
151.111908	928.048096
153.091782	238.744797
155.08638	966.239136
157.100967	2777.331543
159.117035	4297.020996
161.095459	318.014282
161.131744	3098.339355
163.111435	1061.348999
163.146439	1206.266357
165.092468	263.392487
165.12616	697.401367
169.101212	1324.612549
171.115662	1787.064575
173.093552	401.593506
173.131821	1670.965576
175.073456	489.999908
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485.362427	13094.689453
503.372284	3977.108887
521.382935	11024.878906
END IONS

BEGIN IONS
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485.362427	13094.689453
503.372284	3977.108887
521.382935	11024.878906
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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371.262238	12985.322266
378.281097	588.167297
389.272247	4717.216797
396.293213	10493.324219
414.302734	15190.014648
432.31308	9158.887695
450.322296	174920.71875
450.348297	2084.402588
450.909882	741.058594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428060
PEPMASS=557.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCCl)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=WCEYAUJYOCFIFX-QAQSWXEASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428060
SCANS=497
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173.130142	272.237762
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187.112915	480.076935
187.146027	661.731689
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191.102859	883.563477
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203.107025	367.335541
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213.160919	1478.392456
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243.137451	6652.010742
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247.171967	208.416672
249.159668	157.258804
249.164246	255.50267
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253.19516	643.794861
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261.151886	324.591888
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267.174683	436.727722
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275.179016	212.403992
275.18103	231.417435
277.195923	1226.204956
279.178711	163.671875
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285.186554	150.142883
289.180634	186.372833
291.211792	220.843231
293.193146	1282.504395
293.226013	605.876709
295.207611	2019.823364
297.188202	463.200012
299.204498	390.489349
305.227814	174.0
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311.202759	643.052612
311.241669	276.587708
313.220184	514.0
317.229614	2465.569824
325.222076	259.0
325.256287	15799.46875
327.228973	146.0
327.235962	176.0
335.240601	10201.449219
343.267456	2207.708496
353.209381	229.7258
353.251587	53027.160156
371.262268	21914.0
372.257477	441.0
389.272247	22376.826172
415.28772	195.807693
433.295776	4020.966797
503.290588	330.755829
521.302002	737.400024
557.325928	666.525269
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428062
PEPMASS=487.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_furfuryl-alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccco1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=XUAUHGCUMMBGEY-RJCUWVOZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428062
SCANS=499
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204.111771	92.0
225.122635	62.0
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263.790192	24.0
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368.414551	29.0
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387.253632	128.0
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556.122559	21.0
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716.254822	28.0
752.768066	27.0
1030.640991	21.0
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1229.190918	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428065
PEPMASS=503.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2-thiophenemethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cccs1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=XZSWMIKWMIYKME-RJCUWVOZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428065
SCANS=503
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389.27179	19186.587891
433.31189	2372.282959
451.320496	5507.908203
469.329346	813.785339
487.341522	9291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428067
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RMNKTGRWJHPMEE-KAYQMHAVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428067
SCANS=505
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197.12793	79.99057
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271.173187	24.237928
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307.24649	303.89502
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371.259949	364.834808
371.27066	66.052437
389.269745	140.901978
389.274353	219.576904
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428069
PEPMASS=551.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2ccc(=O)oc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=QKHYIKFIAVGKGO-DRAPYNHPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428069
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428105
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428106
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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BEGIN IONS
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BEGIN IONS
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303.210785	643.721741
305.230774	5866.23291
313.255585	1361.689697
323.24176	17780.990234
327.210999	375.062988
341.225372	346.154175
341.253448	3628.753174
428.319305	501.282898
476.318726	419.569031
494.324493	667.353027
501.347473	12042.448242
519.278381	348.679901
519.358337	349238.375
519.960754	549.505066
519.987061	1472.989746
537.368958	310776.21875
537.980591	441.072845
538.008972	1335.023682
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428124
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nor-3k, 7a-COOH [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428124
SCANS=577
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215.17981	60.648159
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305.228546	138.334579
323.241394	1125.608521
341.251709	2823.597656
359.262695	277.232117
395.239868	2901.19751
395.269562	79.878845
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428132
PEPMASS=587.502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UPPZOXFSSBHPGL-LXSVAFNDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428132
SCANS=588
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534.476685	86.0
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569.491882	15468.058594
587.506836	109.065407
604.474609	207.0
604.526672	262.006104
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428135
PEPMASS=531.439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_1-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=MZOFDXQKSPSMEU-ZZQBIEKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428135
SCANS=592
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428138
PEPMASS=503.408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YVYGFSCZIGGXGP-FNFWNFQDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428138
SCANS=596
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428141
PEPMASS=433.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BXSBSUWCBWTDQJ-GBBYYEJQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428141
SCANS=600
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127.149338	198.93541
141.165573	108.304657
149.023956	10978.337891
167.031342	437.595367
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428143
PEPMASS=524.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC(=O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc1
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INCHIAUX=YGMHGFORHSVSRD-FOIDYVSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428143
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428149
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428149
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017428152
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BEGIN IONS
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267.212128	983.045105
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279.213898	504.206635
281.195312	342.59964
285.223358	834.839417
293.228699	318.920105
295.20636	328.486053
295.246429	790.041504
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309.224335	273.564301
309.265137	224.114487
313.213501	257.35379
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319.246368	1799.040649
330.249878	307.916046
337.24408	217.39119
337.258118	6718.174316
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386.306061	265.085358
438.338623	47678.09375
456.319916	495.106049
456.348541	202933.734375
456.375183	1581.642212
456.914093	305.599152
456.93866	1048.977051
474.357849	98440.507812
474.385132	272.900665
END IONS

BEGIN IONS
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529.423828	80861.53125
547.357544	996.188354
547.434082	3378.330811
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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SPECTRUMID=CCMSLIB00017428176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428176
SCANS=645
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265.194366	655.10083
267.17572	1946.001099
267.212311	5067.105469
269.190521	1468.193604
271.20639	1263.467651
277.195862	1639.913208
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281.192352	2633.587891
285.223938	9100.486328
291.210907	408.792053
293.230347	848.280945
295.209412	4149.472656
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297.22467	770.312256
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303.237183	837.710327
309.224792	936.185852
309.260712	1870.924072
311.241638	1256.206909
313.219788	3907.099365
319.24704	22797.697266
327.274445	770.336548
333.246765	1111.679932
337.257599	131772.5625
337.280884	1496.739502
347.263855	1020.925415
355.243256	503.538849
355.268402	265311.96875
355.291656	10679.235352
355.766327	712.951965
373.27829	22526.589844
441.304382	494.805817
441.337738	53826.640625
459.347412	66233.109375
477.355896	4095.866211
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428179
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_ethanolamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=QAJNZNCFBWSBMI-XHZPZIBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428179
SCANS=649
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144.105927	69.665611
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157.101379	63.164505
159.117935	70.22628
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171.116638	83.765137
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183.116272	18.760721
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187.110214	40.036583
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337.254822	141.446671
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381.305847	21.242947
398.308685	2252.809814
398.339325	32.419991
399.303955	53.593563
399.319458	55.976597
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428181
PEPMASS=434.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=QAJNZNCFBWSBMI-XHZPZIBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428181
SCANS=651
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62.060429	8071.004883
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119.088097	3415.418701
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123.082672	2522.51001
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355.26828	9813.47168
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380.303864	330.246521
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416.319183	160520.90625
416.343842	3311.871094
416.883392	792.944458
434.329224	6630.762207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428185
PEPMASS=471.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428185
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471.314209	55.953812
487.305023	474.791718
488.33548	1609.290771
489.112	120.115471
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428190
PEPMASS=619.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_2,6-diphenylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=UUVZFEKQXCDLFH-OWAMLYPFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428190
SCANS=663
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85.065765	250.166382
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145.101898	2382.524414
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149.09671	580.765991
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151.111862	3635.875244
155.086212	649.888184
157.100662	1973.212036
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187.146286	3064.934082
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END IONS

BEGIN IONS
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552.030945	453.531372
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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463.302826	9903.875977
463.321716	2224.02417
464.287781	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428200
PEPMASS=493.398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JNEHACZIWOYCAW-HXSXJBEESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428200
SCANS=676
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60.143585	33.0
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263.746429	21.0
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375.966614	23.0
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432.35025	1743.336304
432.370819	133.0
434.376282	46.0
448.3396	52.0
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493.401367	1908.25
493.42569	1843.504395
500.631287	21.0
555.678711	23.0
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596.404053	25.0
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730.5755	24.0
756.921753	22.0
809.867371	25.0
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1235.265259	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428201
PEPMASS=448.277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_3-chloro-1,2-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(CO)CCl)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SQWMXZHAUQPZLU-GHCJRAJJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428201
SCANS=677
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273.113312	115.399223
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285.128662	984.098511
287.142914	1256.108154
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325.156769	410.031525
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381.227905	101.0
393.221832	162.0
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449.282349	9890.331055
449.307404	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428202
PEPMASS=439.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WQDYDGGQAFAGGI-ZEFVCTCTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428202
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475.368103	224.034271
476.349335	317.593292
476.373657	59108.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428204
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017428204
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476.399689	877.410339
476.95224	166.073029
476.977173	625.401489
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428210
PEPMASS=476.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_(S)-pyrrolodine-2-ylmethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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319.230347	297.747833
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357.283813	14923.398438
361.276642	618.348572
443.353668	20980.681641
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428220
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_ethanolamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SVUCHDWERCNRRQ-CZNXQHJVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428220
SCANS=703
91.054573	45.216293
178.07103	14.69279
339.273834	39.075394
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428222
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SVUCHDWERCNRRQ-CZNXQHJVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428222
SCANS=705
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304.230865	2544.756104
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318.247864	3704.448242
320.263458	2200.2771
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344.265869	741.857422
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382.315063	2811.91626
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400.325348	202144.296875
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418.308899	340.341797
418.334808	121329.414062
418.359924	1881.465942
419.31781	3418.769287
436.318298	451.629608
436.344177	107722.875
436.370209	947.677368
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428223
PEPMASS=506.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCCl)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=UUZXEFDLTJXONI-PPTQPSTBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428223
SCANS=706
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383.303284	218.205994
507.323029	715.864746
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428225
PEPMASS=543.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_2-[2-(2-chloroethoxy)-ethoxy]ethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428225
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428228
PEPMASS=621.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_2,6-diphenylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428228
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639.403564	80.580002
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639.505493	181.0
1036.862915	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428231
PEPMASS=553.399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=FCXGDEINUICAKI-IUTNEDQKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428231
SCANS=716
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343.243927	807.178955
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357.258453	583.593628
357.283234	2256.231201
367.243744	614.201904
369.25647	691.903137
395.271332	693.066711
418.333466	860.923645
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510.356598	3032.937256
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517.378174	65655.640625
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553.399475	1006804.75
553.62439	761.106567
554.021484	2438.386963
554.0401	3431.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428232
PEPMASS=424.303
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_3-butyn-2-ol [M+H-2H2O]+
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SPECTRUMID=CCMSLIB00017428232
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425.258331	58.0
425.277039	61.0
425.298798	294.162933
425.31015	397.076324
425.321014	105.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428234
PEPMASS=461.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_3-butyn-2-ol [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZFPJNPXCBSMEII-AMXVHZSLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428234
SCANS=720
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425.31015	397.076324
425.321014	105.25
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YPTJKHVBDCRKNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428237
SCANS=723
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39.022842	117.765694
43.017788	930.962952
50.014595	184.622147
51.022617	1729.023804
53.038387	425.279175
62.017426	97.476067
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107.049202	6922.779785
135.04332	976.363953
153.054184	308.845917
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428238
PEPMASS=510.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_L-menthol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YTAUPIYHDISZGZ-VHGGKCLESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428238
SCANS=724
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241.19368	754.554626
243.17392	186.206833
245.152115	105.444305
249.164886	92.333008
281.191498	108.242134
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327.206512	203.275558
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387.294769	50.444572
511.414642	14365.428711
512.057251	112.333008
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_L-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YTAUPIYHDISZGZ-VHGGKCLESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428240
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173.131165	667.390808
175.109344	305.799438
175.148514	475.071106
177.125992	779.688477
183.117355	1039.27124
185.131927	1299.414795
187.109894	312.496887
187.147934	1163.399414
189.162567	424.591522
191.142715	190.819702
193.121658	190.714996
195.115112	142.8367
197.133102	333.839386
199.147141	1768.454102
199.15564	297.151031
201.125076	293.246552
201.162399	968.499512
203.143036	366.352142
205.158325	152.885971
209.132797	1379.55188
211.148209	3419.844238
213.163208	2214.489502
215.140839	157.961487
215.179657	465.915161
217.158249	656.4599
219.176895	187.523132
223.147736	608.230286
225.164246	1274.816895
227.143677	1756.88623
227.18071	1492.210449
229.159317	2611.692139
231.171753	338.056915
231.178558	191.417709
237.161911	383.611053
239.180847	289.704956
241.161179	536.417236
241.195679	1213.826538
243.174652	1552.67041
245.154953	796.393311
247.171448	209.983002
249.16774	118.191048
251.180862	226.822311
253.160141	121.524635
253.198746	278.92569
255.174774	449.553131
255.20874	165.855957
255.212845	243.0
261.187866	263.449127
263.18103	390.529755
267.213409	416.013916
269.193512	161.998444
277.194916	125.161789
279.212799	307.003021
281.192871	155.305832
285.22348	149.124786
293.227966	155.061096
295.208344	305.437073
295.240906	344.601593
303.239746	124.837509
309.244812	182.354355
309.257385	263.441925
313.216919	325.609802
313.226471	121.825928
319.245422	3370.811523
323.266602	142.761948
337.257202	13310.679688
355.266937	4866.959473
373.279877	387.553894
389.310822	189.466873
401.305145	177.342087
403.324677	1530.688965
415.324493	152.021561
417.340393	336.233673
469.370148	175.705688
511.414764	32299.572266
529.389343	123.914482
529.424805	14593.945312
530.404114	121.561638
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428241
PEPMASS=134.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-pinanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CC(O)C(C)(O)C1C2
INCHI=InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3
INCHIAUX=MOILFCKRQFQVFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428241
SCANS=727
37.007877	94.497993
39.023338	548.832581
41.0382	638.818665
50.014668	118.0
51.022457	1388.750366
53.001022	81.419464
53.038269	257.233337
55.054619	177.505447
63.021984	201.179871
65.038574	2001.849976
66.045128	124.650528
77.038261	6843.206543
78.047577	260.362122
79.054131	2169.866211
81.070412	278.235596
91.054504	12084.401367
91.06234	173.355743
92.062248	719.466675
93.070175	1952.765869
94.078354	234.942535
103.054222	1012.439941
105.069832	4219.064941
106.078156	303.03006
107.085022	2716.373291
115.056091	245.466125
117.069115	360.525391
119.07711	50.243603
119.084297	601.54248
133.102219	80.519066
135.117523	165.966385
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428242
PEPMASS=171.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-pinanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1(C)C2CC(O)C(C)(O)C1C2
INCHI=InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3
INCHIAUX=MOILFCKRQFQVFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428242
SCANS=728
21.103565	29.0
26.468739	29.0
32.280396	26.0
32.298901	65.0
32.979843	105.0
36.558487	39.0
37.007294	198.0
37.865143	26.0
39.022118	281.0
39.023735	205.0
39.025673	96.0
41.038734	689.026672
43.017155	27.0
44.982468	80.0
45.032978	229.0
50.298557	26.0
51.563194	29.0
52.004833	100.0
52.041126	33.0
54.008251	83.0
57.0686	185.0
59.989559	526.0
65.038124	39.0
67.053146	123.0
72.044586	103.0
73.028175	149.0
76.022491	87.0
80.049004	98.0
81.069199	72.0
82.040443	27.0
83.464867	31.0
86.874832	25.0
88.021729	71.0
92.046593	73.0
92.052277	38.0
93.05938	164.0
93.246979	23.0
98.115532	23.0
99.085442	24.0
100.113434	74.0
100.290222	23.0
101.059425	79.0
102.337975	26.0
104.017647	24.0
110.670555	25.0
112.53315	29.0
113.987427	36.0
116.051857	35.0
119.386375	39.0
123.634377	32.0
128.588013	26.0
129.088623	125.0
129.956619	32.0
136.064514	40.0
148.233521	25.0
156.090408	98.0
171.137177	336.0
173.726593	26.0
197.617661	32.0
199.259171	23.0
223.407379	23.0
242.685242	24.0
253.85199	39.0
259.738617	25.0
261.350403	42.0
305.544373	29.0
307.038055	33.0
307.285339	35.0
360.730011	25.0
361.36554	25.0
363.730774	27.0
366.133942	25.0
371.140747	30.0
389.90274	39.0
393.969482	30.0
433.986359	25.0
447.19455	24.0
509.088074	27.0
522.875366	22.0
587.619812	26.0
664.412354	31.0
685.178101	35.0
705.411438	31.0
708.825012	30.0
734.275879	29.0
787.527954	24.0
794.815613	38.0
803.898254	25.0
819.78418	29.0
821.629944	26.0
835.141052	33.0
844.636902	25.0
857.205383	47.0
886.019226	29.0
923.113159	27.0
936.89978	24.0
940.221741	25.0
978.215454	30.0
1026.034058	26.0
1080.31189	24.0
1176.521851	35.0
1188.4646	28.0
1245.751221	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428243
PEPMASS=605.523
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_1-tetradecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C38H68O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-43-35(42)20-17-27(2)30-18-19-31-36-32(26-34(41)38(30,31)4)37(3)22-21-29(39)24-28(37)25-33(36)40/h27-34,36,39-41H,5-26H2,1-4H3/t27-,28+,29+,30-,31+,32+,33-,34+,36+,37+,38-/m1/s1
INCHIAUX=LCUSGQCZERGBFD-CJYIZSANSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428243
SCANS=729
128.107147	30.465021
136.074097	43.166927
176.093292	86.989044
303.246277	110.13018
321.252594	69.145874
382.313812	119.141342
389.269318	40.098209
463.397186	33.95364
605.42218	269.523682
605.523499	11538.081055
605.582031	29.96063
606.276611	44.388779
606.335815	32.414661
606.565002	25.542082
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428245
PEPMASS=152.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCO)nc1
INCHI=InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3
INCHIAUX=OUJMXIPHUCDRAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428245
SCANS=731
37.007587	66.636864
39.021969	70.084381
39.024776	74.041428
44.049057	63.806488
50.014141	107.428711
51.022388	647.203674
52.018318	71.170311
53.038235	261.326233
54.033447	57.220337
63.023685	132.924683
64.030617	501.015045
65.038193	1120.121094
67.039963	245.391891
77.038544	5289.98877
78.033768	931.804077
79.053619	120.064194
79.054352	3111.597656
79.065559	55.058598
80.049812	613.179565
81.068466	73.981209
90.046974	192.932388
91.041908	1271.348267
91.054527	6806.300781
91.060745	57.183807
91.066368	53.651524
92.044189	66.698227
92.06514	21.629519
92.901932	24.78096
93.057343	4010.057617
93.06749	77.158234
101.039764	141.52774
104.049194	1086.708862
105.069321	173.769867
106.065041	10499.396484
107.074135	99.445335
108.04557	83.191719
109.052567	179.071457
109.099548	79.488831
115.054001	69.111259
117.056725	77.268242
117.057182	1412.863281
118.064659	8916.361328
119.041885	31.34
119.07267	37358.695312
119.087448	47.675556
119.332199	29.974806
120.068878	111.541389
120.081245	160.767975
120.085823	49.168892
121.08831	1523.076294
132.079681	218.311493
133.999649	11.558992
134.095703	35766.3125
135.048935	20.417139
152.106018	2833.970703
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428246
PEPMASS=542.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_5-ethyl-2-pyridineethanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(CCOC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)nc1
INCHI=InChI=1S/C33H51NO5/c1-5-21-7-8-23(34-19-21)13-15-39-30(38)11-6-20(2)25-9-10-26-31-27(18-29(37)33(25,26)4)32(3)14-12-24(35)16-22(32)17-28(31)36/h7-8,19-20,22,24-29,31,35-37H,5-6,9-18H2,1-4H3/t20-,22+,24+,25-,26+,27+,28-,29+,31+,32+,33-/m1/s1
INCHIAUX=LGNKNRRJBNGJEV-YUCADSQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428246
SCANS=732
77.038902	188.311768
79.054527	134.62384
81.069572	267.430908
85.066139	169.965317
91.052505	214.947708
91.055466	385.833679
93.070251	214.442215
95.085564	361.048157
97.101074	172.598785
105.06945	1037.098145
106.064514	398.553192
107.085327	1579.695435
109.101425	259.083923
117.069405	287.479156
118.064034	265.699951
119.068138	164.328461
119.072556	1922.281738
119.085617	957.313843
121.064857	146.906677
121.100632	449.211731
123.079826	583.517395
123.116013	271.179565
125.095093	166.825775
128.060211	184.419205
129.070419	157.786545
131.084427	597.639099
133.096268	164.295807
133.100403	937.887695
134.09552	43338.851562
135.094696	266.374207
135.115341	419.401764
137.09346	194.178055
143.08371	220.120071
145.100571	920.054016
147.115326	1499.504517
149.094604	417.406494
149.131393	373.200531
151.109451	172.262634
152.08963	133.447968
152.106003	59976.40625
155.08696	318.012878
156.14798	140.126846
157.099915	432.904816
159.115829	1544.905518
161.13092	1316.877686
163.111404	369.007996
165.126205	135.328766
169.099991	259.897339
171.115692	949.685669
173.131119	567.972656
175.110046	352.322144
175.147476	445.55011
177.126907	437.967743
183.116241	370.981232
185.131577	1001.468323
187.112717	227.779343
187.14772	558.079834
189.124832	636.19989
189.162781	161.334579
191.140213	160.414368
195.117065	177.811081
195.136627	257.084381
197.132706	194.117859
199.14711	845.781555
201.164703	632.857605
203.140182	208.192139
207.13858	252.200684
209.132355	605.711914
209.15506	147.223068
211.14856	1563.213867
213.12735	148.039612
213.163666	1536.920532
215.139786	165.745895
215.178864	203.458496
217.158813	552.850952
223.15094	221.882446
225.164658	637.799316
227.14389	1705.251587
227.181625	589.676331
229.159012	1864.843018
231.17627	284.791412
237.165283	379.427429
239.177368	204.764542
241.15918	577.659119
243.175797	438.397522
245.188538	153.351654
247.170807	563.493042
255.178223	579.349304
263.182739	210.274048
267.174896	207.4422
269.193726	129.885406
277.198212	180.913055
281.193115	340.914185
295.210419	408.480225
295.248383	155.576202
313.219818	292.849945
319.244263	1594.940918
337.256989	3155.584473
337.270538	131.101471
338.264374	214.513077
355.266968	1985.733398
488.353912	2522.458252
506.33429	167.230087
506.364136	13059.226562
524.374268	22179.076172
542.3396	215.674423
542.346497	261.493652
542.384399	160560.40625
542.41626	216.814072
542.999268	366.068268
543.027405	755.114685
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428249
PEPMASS=278.954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-iodovanillin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(I)c1O
INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428249
SCANS=736
29.724384	11.101699
50.01479	63.442089
51.023567	49.882084
52.03072	58.682056
53.038185	853.004639
53.047298	84.802437
55.018139	177.638336
64.030899	92.632378
65.038605	330.266144
67.054024	279.055573
76.030617	142.385391
77.03833	396.445862
78.04631	137.184921
79.017815	57.677208
80.025116	127.785889
80.972633	30.859533
81.010803	32.24115
81.029549	52.257866
81.033379	20809.296875
81.042732	86.383713
81.112099	19.301731
82.042381	49.457684
92.025215	472.515717
94.041412	107.777397
95.013374	26.88813
95.049988	288.89444
105.033859	208.706436
106.04142	572.824341
107.01329	216.141449
108.016754	27.373905
108.021179	836.458862
109.011086	58.716614
109.015427	36.315907
109.028244	42137.117188
109.03656	18.091818
109.039673	44.513924
120.020256	39.626293
121.027214	109.939636
122.034431	138.026077
123.043571	1320.611938
123.056541	33.21278
123.923103	20.020117
124.028481	15.120454
124.0383	100.260315
124.05143	44157.808594
124.057098	88.01741
124.067734	32.982109
124.286835	11.488528
129.101364	45.503345
134.036484	81.347748
137.022598	339.51181
151.038177	8414.955078
151.049927	244.754028
190.93457	155.874268
218.930771	40.0326
234.924728	44.51107
235.934128	4426.763672
235.945923	27.124851
250.960083	234.883575
276.937714	42.44812
278.953735	1575.603516
278.959412	24.92325
279.952637	27.820705
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428250
PEPMASS=473.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_4-methoxybenzyl-alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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492.369598	23037.849609
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428262
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017428262
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438.339508	3669.693359
438.369843	31.668655
438.389099	16.799896
1192.668457	12.351665
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428264
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KJIGJXDCMFDTLT-JGQORRTESA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428264
SCANS=755
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492.346344	163.240311
492.369598	32348.900391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428265
PEPMASS=421.874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428265
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428267
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428267
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441.300476	525.217712
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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227.145294	32.0
227.180374	171.873566
227.195847	92.0
229.157501	176.0
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238.69603	31.0
239.149002	128.0
239.17952	107.0
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241.217972	80.0
242.425537	39.0
244.180084	44.0
254.202682	76.0
255.174057	224.0
256.21875	68.0
259.16803	50.0
263.18161	90.0
263.372131	50.0
267.2099	63.0
269.186157	77.0
277.191833	67.0
281.213867	106.0
289.253265	48.0
295.207367	96.0
295.219238	88.0
295.24295	38.0
302.186981	56.0
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313.223846	52.0
315.137177	79.0
319.238617	167.0
319.242828	99.049095
319.244812	139.570312
323.24765	49.0
325.216187	50.0
327.206757	58.0
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340.261627	86.0
355.271057	174.205185
366.099945	108.0
387.290649	64.0
405.238953	40.0
425.138275	59.0
427.325958	56.0
468.291321	59.0
469.318848	61.0
469.368073	2264.925049
617.94635	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428277
PEPMASS=523.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428277
SCANS=772
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213.125397	228.462708
213.163345	4191.180664
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239.181015	485.422485
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255.176193	791.810852
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283.206512	208.855667
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293.230011	470.55072
295.20932	947.155396
295.232635	220.874649
295.244568	570.672241
307.229401	582.327087
309.244812	550.458618
309.260681	561.84259
313.221558	452.650421
319.245667	6490.008301
321.246796	828.21521
323.262909	203.601166
327.271698	259.997437
335.262604	355.353668
337.256989	28614.400391
349.274689	397.147034
355.267426	11187.09668
361.279114	2368.115723
373.279083	929.518127
375.296143	705.904724
399.292603	383.393555
427.321228	187.934692
469.342773	277.956848
469.369476	65023.121094
487.379669	42130.710938
505.307129	1034.637207
505.386322	477.815674
523.317566	787.008362
524.372742	432.996613
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428280
PEPMASS=495.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_1,5-pentanediol [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=MYWBRYXMHNVAOH-UTDDISDISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428280
SCANS=776
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121.100334	1186.620972
123.07988	629.174438
123.116104	519.516968
125.095871	799.946411
127.075493	350.53656
131.084671	827.576294
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279.213501	571.431152
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285.188873	185.641434
285.22229	214.315552
286.228119	182.256165
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293.213562	205.06015
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295.207825	875.737244
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307.230469	245.71698
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313.220886	575.966125
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327.268524	222.071808
333.248047	2525.147705
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373.278137	2721.929932
391.290527	261.752991
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441.339905	52265.824219
459.323761	220.257965
459.349792	32493.003906
477.358826	277.522003
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428281
PEPMASS=415.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_ethanolamine [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=PPRHJCUDIDLPBZ-SZNCYGQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428281
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225.163208	85.775917
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241.195404	80.530266
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288.199738	72.478546
319.242737	200.651703
337.25647	351.231445
398.309265	962.793823
416.321838	385.623566
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428282
PEPMASS=396.891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PPRHJCUDIDLPBZ-SZNCYGQESA-N
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428282
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309.261597	124.65873
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319.245209	558.848267
337.256073	2180.345703
380.293793	114.526245
398.309937	6080.756348
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428284
PEPMASS=452.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_ethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCN)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PPRHJCUDIDLPBZ-SZNCYGQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428284
SCANS=781
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BEGIN IONS
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BEGIN IONS
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565.354187	120.222923
583.327515	86.955521
583.355652	18181.853516
600.469971	153.716995
601.366943	8129.766602
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428294
PEPMASS=581.938
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_2,6-diphenylphenol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=URXSMOIIYBGFLA-HYNBTVDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428294
SCANS=793
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157.099503	562.160767
159.115372	885.324524
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473.24823	99.376205
489.28009	80.905312
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503.291504	49.405685
512.414124	66.205627
527.292053	107.077263
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565.344666	200.40596
583.317749	96.976624
583.324951	91.605743
583.356079	15639.624023
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428296
PEPMASS=637.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_2,6-diphenylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1c(c2ccccc2)cccc1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=URXSMOIIYBGFLA-HYNBTVDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428296
SCANS=795
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144.095581	60.0
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176.114655	94.0
185.132095	215.129303
187.143707	46.0
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223.149368	134.0
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229.159393	320.860474
229.170761	115.0
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233.150696	73.0
241.193954	345.0
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337.255859	1064.970581
338.160919	50.0
355.266998	1209.892578
365.156647	99.0
373.23645	69.0
373.275116	425.289398
373.283508	208.787918
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421.220703	128.0
435.228699	42.0
449.247833	58.0
451.245056	73.0
455.241058	123.0
473.242767	94.0
475.265625	202.63768
495.221527	52.0
509.408661	69.0
511.43042	80.0
515.277588	59.0
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562.360535	63.0
565.352417	44.0
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601.111816	67.0
601.362793	743.541748
601.376831	186.390625
602.348572	69.0
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636.369385	55.0
636.415161	1262.12146
636.512268	88.0
637.338013	94.0
637.392273	133.0
643.57312	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428298
PEPMASS=532.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_3-(1-piperazino)phenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=CKRLBCAVOSVRSB-VDYVNPHASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428298
SCANS=797
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157.100113	63.709229
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199.13974	88.963486
199.150803	64.282776
201.164917	91.96492
209.131699	51.684502
211.149994	46.761395
213.16362	336.619965
217.158264	59.221481
225.165909	56.828629
227.141815	179.955673
229.157288	59.172813
233.129898	65.941223
241.162155	52.1469
241.19545	57.756104
243.175217	114.480431
255.172989	52.684471
261.160492	573.975098
261.166992	120.316414
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319.24469	48.925079
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337.237976	37.055305
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341.225159	41.325733
355.268372	78.472572
367.241608	48.492668
421.294922	41.82032
515.362976	4692.723633
515.389343	57.437302
533.372864	1207.497192
534.364624	56.36161
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428299
PEPMASS=513.945
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_3-(1-piperazino)phenol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C34H52N2O5/c1-21(7-10-31(40)41-25-6-4-5-23(19-25)36-15-13-35-14-16-36)26-8-9-27-32-28(20-30(39)34(26,27)3)33(2)12-11-24(37)17-22(33)18-29(32)38/h4-6,19,21-22,24,26-30,32,35,37-39H,7-18,20H2,1-3H3/t21-,22+,24+,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
INCHIAUX=CKRLBCAVOSVRSB-VDYVNPHASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428299
SCANS=798
86.097298	85.874619
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177.100449	359.15625
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263.180359	74.629356
337.257507	923.23291
515.361145	2544.721436
516.419128	118.791924
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428301
PEPMASS=569.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(N2CCNCC2)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=CKRLBCAVOSVRSB-VDYVNPHASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428301
SCANS=800
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128.061203	210.651566
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131.084457	992.816589
133.100677	1370.411377
134.058945	521.879272
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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1235.34668	28.0
1244.863281	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428309
PEPMASS=111.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylpyrimidin-5-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ncc(O)cn1
INCHI=InChI=1S/C5H6N2O/c1-4-6-2-5(8)3-7-4/h2-3,8H,1H3
INCHIAUX=OHFVPBGSKPYIED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428309
SCANS=808
26.015217	52.832901
29.013512	115.409393
41.025494	109.685677
42.033699	692.944702
54.033756	596.455566
70.027748	294.147217
79.041199	109.173508
82.028625	134.777435
83.061028	242.119415
84.044693	211.509705
111.05484	1773.678955
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428311
PEPMASS=163.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7-hydroxycoumarine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccc2C=CC(=O)Oc2c1
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428311
SCANS=810
31.990065	87.866508
37.007675	299.796631
38.015106	83.75721
39.023079	1763.608521
41.038811	120.7211
43.017006	532.268311
49.007721	65.439224
50.015194	1238.183716
51.022869	10046.5625
51.027809	38.734955
51.03196	27.996719
53.00182	595.49054
53.038197	2320.757324
55.017838	2528.883789
62.014778	128.234024
63.022663	1777.59436
65.002945	223.257629
65.038475	5552.864746
67.018074	102.070557
67.988724	118.382561
68.996971	4160.251953
72.93528	44.41996
74.015198	170.373138
75.022697	962.999146
76.840225	72.57254
76.981422	52.884491
77.001259	115.005463
77.026558	43.531219
77.029755	35.288372
77.038376	72393.867188
77.047714	89.402687
77.724747	24.458572
78.046242	826.028442
79.017578	359.476196
79.053833	9734.367188
79.941673	28.15505
81.03299	1654.751343
87.988396	59.102871
89.038231	1445.413452
91.046791	53.900585
91.054451	33473.183594
91.988808	32.054867
92.027779	72.974129
93.033249	543.76709
95.048866	477.260223
101.038315	242.008545
105.032494	249.93161
105.042862	105.344139
105.046204	148.959152
106.862373	25.03171
106.984581	38.961491
107.014977	51.763733
107.035843	202.165817
107.041969	151.264999
107.049004	118109.875
107.061417	607.835693
107.314499	33.457874
107.322922	192.03273
107.336548	235.346558
118.038963	159.330673
119.04892	17290.972656
129.043823	54.973808
134.035568	175.229843
135.043503	4509.730469
136.049088	137.327179
145.027435	43.15752
163.038162	36401.179688
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428312
PEPMASS=179.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-(1-piperazino)phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1cccc(c1)N2CCNCC2
INCHI=InChI=1S/C10H14N2O/c13-10-3-1-2-9(8-10)12-6-4-11-5-7-12/h1-3,8,11,13H,4-7H2
INCHIAUX=AYGYICRITMSJOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428312
SCANS=811
21.995756	21.0
22.618336	33.0
26.196827	29.0
27.416162	22.0
39.359203	25.0
47.961792	25.0
49.995979	23.0
51.023983	93.0
53.702648	24.0
75.653816	23.0
77.038376	40.0
79.042114	199.0
83.927879	33.0
90.105934	21.0
90.269905	30.0
94.42823	31.0
95.258415	25.0
100.099541	27.0
107.061234	216.0
108.08091	152.0
112.099129	21.0
121.075851	1121.0
122.10099	35.0
122.985687	24.0
123.090782	897.864868
125.049149	23.0
128.930527	22.0
134.016678	27.0
135.09021	92.0
135.093658	120.0
136.099167	754.547546
136.116226	64.0
146.248398	27.0
149.108887	148.0
175.759872	24.0
177.314682	22.0
178.38974	30.0
179.116913	1264.411743
181.8685	28.0
182.465118	25.0
192.198502	21.0
211.641113	22.0
218.687973	22.0
225.359695	21.0
227.826736	21.0
234.899994	21.0
237.46875	23.0
244.388123	21.0
252.909439	21.0
259.236176	24.0
271.356384	20.0
277.273804	28.0
281.625	39.0
297.638123	23.0
317.254669	22.0
322.075928	28.0
340.660095	27.0
343.022491	29.0
346.890991	21.0
393.518951	25.0
403.813873	29.0
421.085175	35.0
438.335815	22.0
451.875824	24.0
454.137421	26.0
468.906128	36.0
478.824188	23.0
488.377167	31.0
521.150513	27.0
539.932556	24.0
571.475098	31.0
573.257263	32.0
585.879456	34.0
612.486023	29.0
614.355469	24.0
616.74469	31.0
627.763733	46.0
638.775696	35.0
642.999573	22.0
658.443481	21.0
670.243713	26.0
681.891174	23.0
695.035095	46.0
702.42926	31.0
718.12793	25.0
764.045349	32.0
779.19873	29.0
792.827515	23.0
798.920471	23.0
817.742493	37.0
819.797791	23.0
820.727417	35.0
838.556946	31.0
840.028992	39.0
899.799683	37.0
951.615662	24.0
958.842773	20.0
985.895142	24.0
1093.821045	29.0
1121.175171	21.0
1154.854248	23.0
1191.366821	23.0
1197.716431	26.0
1216.504883	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428314
PEPMASS=112.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-dihydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Oc1ccnc(O)c1
INCHI=InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
INCHIAUX=ZEZJPIDPVXJEME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428314
SCANS=813
37.00787	90.0
39.022789	340.362274
40.01823	61.822533
50.015667	72.217751
51.994991	74.350845
52.017605	66.391129
75.010155	343.712677
76.020111	385.23407
79.041962	159.048462
94.029068	3103.45166
112.038727	545.109009
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428315
PEPMASS=425.905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2,3-butandiol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-15(6-9-25(33)34-17(3)16(2)29)20-7-8-21-26-22(14-24(32)28(20,21)5)27(4)11-10-19(30)12-18(27)13-23(26)31/h15-24,26,29-32H,6-14H2,1-5H3/t15-,16?,17?,18+,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=FCMKTNMQGVJRDR-SLJHXSHYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428315
SCANS=814
55.054398	54.639828
91.053146	95.71891
93.070129	217.212326
95.085495	185.997971
105.068985	220.700668
107.084465	130.468475
109.101204	110.957596
119.085075	183.636963
121.100426	124.708595
123.079613	106.653008
127.075539	438.710327
131.085052	168.292831
133.09935	75.919487
135.116226	146.879944
143.084091	83.827217
145.098068	207.554718
147.116806	144.639832
155.083878	72.493408
157.099365	112.228363
159.115128	251.714615
173.131058	118.855011
177.126511	88.105446
185.129791	88.307449
185.135666	52.266476
199.147293	80.585678
211.148499	187.466263
213.164734	133.919479
224.154495	88.559311
227.144287	178.303162
227.177414	230.00061
237.164124	58.106876
239.184631	79.054153
243.17601	138.531525
245.154144	173.702805
253.196152	67.493408
259.168152	63.120056
263.180481	148.863907
277.196808	57.01318
295.211548	54.920918
295.246399	133.382111
319.243744	691.201416
337.252502	447.86319
337.261047	441.39151
355.265533	416.293427
427.323639	1837.8479
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428318
PEPMASS=481.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-24,26,29-32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=OOTGKPBMTAJQAI-GOJQBOIASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428318
SCANS=817
73.065002	658.87146
81.069382	951.418213
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107.084534	3571.637451
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121.100403	1322.130493
123.078514	698.24823
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127.053139	137.383682
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137.09523	578.601318
143.091797	83.263618
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147.115875	2759.686035
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151.111053	556.549744
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157.101776	1225.348389
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161.132141	2300.940918
165.089066	137.922348
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187.146515	1766.63147
187.153488	125.247963
189.126831	843.028687
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211.147247	4361.708008
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223.149918	889.673706
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233.154617	232.139313
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241.195023	1601.039429
243.174011	1230.78894
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253.19664	699.292603
259.172668	491.703339
263.18219	579.325012
265.17334	103.13253
265.197601	341.960846
267.198059	71.705383
269.19165	174.829361
277.196686	342.702454
279.199188	587.572937
293.229065	710.440796
295.210602	1058.543213
295.245148	828.868103
299.206299	131.151062
309.227509	262.100494
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319.228729	780.835388
319.245636	7507.067871
333.245728	721.358337
337.25708	21374.234375
337.26709	38.820885
337.283081	31.457422
353.256592	40.162807
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355.26825	10869.813477
373.279205	1178.615845
385.278412	131.11615
413.270294	1358.693848
427.324097	60745.261719
427.552307	31.387602
445.335175	21952.857422
463.343201	1716.331055
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428320
PEPMASS=547.434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C34H58O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h11-12,23-30,32,35-37H,5-10,13-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,29-,30+,32+,33+,34-/m1/s1
INCHIAUX=RDCNUKGBQJKLCO-ISMULCGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428320
SCANS=820
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245.15535	1042.452759
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319.250702	317.886383
320.22818	84.0
335.242828	85.0
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337.24408	167.0
337.256287	1384.144409
338.231598	96.0
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493.405182	3157.52832
511.387329	101.0
511.414093	3590.147949
529.426331	190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428322
PEPMASS=549.45
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428322
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428324
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428324
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428324
SCANS=825
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428326
PEPMASS=476.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BXUFFBFBPXMIFQ-GKKLROEVSA-N
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428326
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428327
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428327
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459.35199	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428329
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=BXUFFBFBPXMIFQ-GKKLROEVSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428329
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353.253204	653.835022
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459.920013	1360.075439
477.338165	113857.757812
495.346771	3251.047852
530.383728	7891.757812
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428332
PEPMASS=488.352
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2,6-trihydroxyl-hexane [M+H-2H2O]+
PI=Pieter Dorrestein
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INCHIAUX=OFTQWVVDHQBAPP-PPWCZQRUSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428332
SCANS=834
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526.391113	199.539581
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428334
PEPMASS=525.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OFTQWVVDHQBAPP-PPWCZQRUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428334
SCANS=836
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526.391113	199.539581
526.401062	209.092377
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428335
PEPMASS=442.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SMUDFKUCOJKQAL-SREHDYERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428335
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428335
SCANS=838
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443.281067	67.0
443.31546	375.041962
444.33902	66.0
949.996155	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428336
PEPMASS=423.887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-butene-1,4-diol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=SMUDFKUCOJKQAL-SREHDYERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428336
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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355.266266	325.180176
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395.299744	49.24651
413.308624	10662.791992
431.318756	3971.958008
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428345
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CHARGE=1
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SPECTRUMID=CCMSLIB00017428345
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247.17099	122.246758
259.17395	31.837252
355.269196	787.760803
373.27774	183.071167
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428346
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428346
SCANS=851
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354.232971	111.571411
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355.227264	20.385788
355.250824	225.200272
355.26712	5995.368652
355.310455	30.604254
356.279816	120.233551
356.296021	30.219933
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428347
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428347
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428349
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428349
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428353
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428353
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428354
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451.280029	64.0
451.308594	82.723076
452.152344	69.0
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524.732361	35.0
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573.069214	27.0
638.070618	21.0
658.896973	27.0
785.472473	23.0
819.376526	22.0
1096.512817	21.0
1124.230957	22.0
1183.368164	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428357
PEPMASS=447.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZRQSSRAQHITOCB-FDQXRLNISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428357
SCANS=866
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129.092224	37.056782
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175.111969	66.346786
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175.147095	225.251144
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189.125015	75.012428
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191.141006	360.561981
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223.168442	367.109222
225.18364	107.51255
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231.172882	130.224869
231.208542	260.850983
233.187759	69.341614
235.171753	91.800278
237.183929	212.222473
239.176437	64.454285
239.200775	130.107391
241.196533	118.176315
243.210556	122.605721
245.188492	135.00058
245.226395	180.313293
249.182236	173.883362
251.201508	278.742828
253.219681	162.657852
259.20697	237.651489
265.217621	825.969299
279.232452	405.627441
283.246857	67.202377
291.234955	73.773079
293.252838	133.548645
299.27594	146.69754
303.238037	48.833672
305.253662	127.920441
307.266235	123.075478
319.268494	398.148712
323.278961	965.746399
333.273468	62.356899
333.286499	178.086884
341.28772	1536.760742
345.290283	26.176437
359.301392	555.477722
373.313995	136.521851
411.367706	113.418343
429.304901	31.995062
429.318634	478.133911
429.372681	2365.084717
430.381958	70.863144
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428361
PEPMASS=447.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=RNXNKBVWIKGQBM-WQKHHYSQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428361
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428361
SCANS=870
57.070465	127.898735
71.085892	805.265808
85.025772	52.147587
85.101036	2136.287842
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107.072929	45.093609
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133.089905	138.995071
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149.024063	12103.03418
150.030167	72.525208
167.032974	489.828308
177.109375	21.655563
195.124283	30.342196
289.177734	66.826584
307.194702	194.733765
446.41684	28.204309
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428362
PEPMASS=340.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1
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INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428362
SCANS=872
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30.554296	25.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428363
PEPMASS=321.86
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Lithocholic-acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428363
SCANS=873
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81.06926	605.944763
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213.161911	1307.482544
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227.17804	563.398376
229.193512	453.449707
241.194702	193.202179
253.191559	172.435211
323.279449	2200.703857
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428366
PEPMASS=461.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=AWEQRVZTUSSMGR-XFNNZCIISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428366
SCANS=877
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428367
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_1,2,6-trihydroxyl-hexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UQGPIVBECQHJNW-LSFYDPCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428367
SCANS=878
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509.16217	39.084682
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428369
PEPMASS=509.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyodeoxycholic-acid_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SCANS=880
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455.35321	1584.193115
473.363953	4392.126953
473.386841	65.389435
509.16217	39.084682
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428370
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428370
SCANS=881
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315.241028	59.647812
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339.276184	531.578125
357.239685	71.173615
357.265137	128.065811
357.283569	3814.142822
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428373
PEPMASS=428.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_2,3-butandiol [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OGUHDRSQUVXNRQ-AEFURQIVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428373
SCANS=886
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017428374
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END IONS

BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428376
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357.281525	615.532471
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429.340179	760.78418
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428381
PEPMASS=460.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deoxycholic-acid_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428389
SCANS=907
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428391
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COLLISION_ENERGY=N/A
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428391
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428395
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428395
SCANS=914
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428398
PEPMASS=451.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428398
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017428402
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428405
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid_1-dodecanol [M+H-2H2O]+
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429.375854	655.502686
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525.442566	218.39093
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428407
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428407
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429.375854	655.502686
443.389008	183.018066
525.442566	218.39093
525.464355	9685.448242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428409
PEPMASS=460.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-ethylphenol [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=IAAQERVIXDUJCF-MUJZYKEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428409
SCANS=932
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229.158493	999.381042
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243.174271	664.021057
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325.215027	124.119606
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351.236176	799.837769
353.246887	88.043198
365.250824	764.74762
460.306396	60.425251
461.34314	3623.940186
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428411
PEPMASS=497.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=IAAQERVIXDUJCF-MUJZYKEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428411
SCANS=934
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZHCAAZIHTDCFJX-QLEQUTGBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428414
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428415
PEPMASS=426.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
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357.2836	12739.0625
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427.28421	856.411133
427.323273	9519.399414
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428417
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7a, 12a-dihydroxy-5b-cholan-24-oic-acid_2-butene-1,4-diol [M+H]+
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428428
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COLLISION_ENERGY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428436
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428442
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428442
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428448
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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469.330139	770.435669
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505.350403	381.347382
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428451
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12a-dihydroxy-7oxo-cholanic-acid_2-butene-1,4-diol [M+H]+
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428451
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423.291931	2723.996094
441.301727	8524.802734
459.311768	6453.978516
477.322571	488.378662
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428454
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428454
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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387.257538	31541.263672
405.265778	664.65332
421.313202	4151.407715
439.322876	5753.700684
457.330322	1803.363525
475.341492	1384.668091
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428466
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387.256836	2769.853271
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441.302979	333.528809
459.31192	7943.508789
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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351.236877	28246.935547
359.261444	214.04953
369.247131	26017.720703
387.257263	17243.453125
388.276611	134.889603
405.266479	901.442383
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428471
PEPMASS=531.406
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-7,12-diketo-cholanic-acid_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H54O5/c1-6-8-10-24(11-9-7-2)38-30(37)15-12-21(3)25-13-14-26-31-27(20-29(36)33(25,26)5)32(4)17-16-23(34)18-22(32)19-28(31)35/h21-27,31,34H,6-20H2,1-5H3/t21-,22+,23-,25-,26+,27+,31+,32+,33-/m1/s1
INCHIAUX=DMDUIAZTJCZFLK-FTZXKFLDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428471
SCANS=1009
25.078812	21.0
25.638283	21.0
31.636229	73.0
45.551624	33.0
66.064354	33.0
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111.120743	114.0
113.133148	285.706421
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115.022522	60.0
115.661491	21.0
123.012253	369.0
125.136871	92.0
127.150162	169.0
143.017593	168.0
167.172379	77.0
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169.123428	64.0
169.19725	315.0
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241.248734	84.0
241.854492	23.0
242.362686	27.0
248.983505	21.0
255.177673	118.545456
273.190186	819.241211
274.20462	54.0
277.26532	24.0
287.992615	25.0
291.184662	48.0
291.201599	969.761902
292.35434	38.0
292.987366	31.0
295.433014	42.0
296.602692	21.0
298.266998	33.0
302.528717	23.0
305.189575	27.0
308.823639	22.0
329.214355	65.443398
329.22583	123.0
334.744995	25.0
343.685669	55.0
345.190918	60.0
345.214813	3037.727783
363.225677	357.0
363.511871	34.0
367.930878	30.0
420.369781	21.0
480.572968	21.0
513.394592	207.0
514.373779	33.0
527.572632	36.0
531.109314	36.0
531.368591	38.0
531.411011	1027.022461
531.432251	100.0
532.399109	263.0
532.405273	44.0
580.625793	21.0
588.017212	23.0
674.887756	25.0
711.255676	30.0
753.392639	31.0
781.78479	39.0
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791.897644	22.0
792.505798	23.0
794.787842	21.0
796.936646	24.0
806.132324	22.0
880.236328	31.0
892.237793	20.0
1041.790039	27.0
1110.429932	31.0
1197.55835	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428473
PEPMASS=503.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-7,12-diketo-cholanic-acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NIJXVRBXSCTRJV-FEJYRWMOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428473
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428473
SCANS=1012
79.053535	416.736176
81.069099	543.326233
91.054451	274.688446
93.070015	1122.758911
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99.045227	564.088684
101.06086	819.105835
105.071976	1334.187866
107.087112	1978.572388
109.102684	1075.369507
113.061432	1287.939697
119.087471	1188.327148
121.066696	305.929688
121.102715	1220.510864
123.081726	791.510803
128.063492	386.814484
129.071945	424.587646
131.087494	1618.840576
133.103241	1454.267578
135.081528	552.989014
135.116653	269.983063
137.098175	260.452301
139.114136	479.95639
143.086121	1356.664795
145.101654	3541.096191
147.080429	415.868805
147.11702	2730.681396
149.096375	2459.087646
149.132126	263.456116
155.085632	773.460144
157.101227	2571.898926
159.116394	4510.538086
161.096771	362.071716
161.131989	1530.200439
163.111328	2311.420166
165.126434	435.953796
167.105591	1109.005615
169.100098	1564.040161
171.0793	335.014679
171.11615	1354.97522
173.095352	1169.154297
173.130737	1288.948486
175.111526	827.224365
177.126389	655.68219
180.092392	346.385559
181.099091	817.327393
181.120041	324.864838
183.115433	2728.174316
185.095261	289.344727
185.131409	4396.958984
187.110168	622.206238
187.147156	665.845947
189.090118	266.765015
189.123734	469.721893
191.105759	835.534668
193.098267	315.234894
193.121567	962.426636
195.115479	5706.347168
197.131241	5300.541016
199.112335	335.465973
199.146729	3118.024414
201.127121	629.202026
201.161835	937.032837
203.10495	492.526672
203.141159	275.52243
205.121078	473.158447
207.116913	505.087524
209.131195	4181.314941
211.146759	4185.793457
213.126343	1709.343994
213.160522	905.732544
215.141556	1501.982422
217.156158	556.846985
221.131989	970.945618
221.152405	318.1362
223.111404	430.394165
223.147232	3256.629639
225.126282	1975.184814
225.16304	754.645996
227.143997	1447.078491
229.15799	2270.595947
229.178757	309.77536
231.139786	515.100708
233.131332	406.020142
233.153076	334.453094
235.146515	1161.900269
237.163025	2308.769531
239.142059	764.821167
239.177368	875.629089
241.121719	2560.821289
241.158447	972.467102
243.138153	6937.035156
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251.143509	831.718567
251.178864	1746.879395
253.159531	578.955017
255.138321	1176.069946
255.175339	1804.249756
257.156342	1551.897583
257.190582	1084.391357
259.133423	2418.00293
261.164948	709.078552
263.181274	1191.749268
265.158875	336.30481
265.193695	321.46524
265.217529	955.567749
267.176971	791.578491
269.155029	3469.416748
269.190613	475.42038
271.207214	498.545227
273.150146	351.003021
273.165924	407.310455
273.187347	312.437286
275.182007	258.00885
277.160095	345.109955
277.195251	633.10022
279.175812	663.96936
279.213318	393.012421
283.172943	1032.049805
289.196777	417.652374
290.20697	449.607941
291.179047	1200.024048
291.213806	1333.832764
293.194214	701.964722
295.172913	895.164917
295.243744	373.542267
297.188507	1038.24707
305.230469	22334.384766
307.211456	257.627869
309.18811	3398.219238
309.223511	638.155701
311.203644	1781.377197
315.214935	2000.624146
323.241638	35200.710938
327.23761	304.613464
329.215729	1303.078613
333.226349	13026.3125
341.252899	4988.694336
351.237091	81530.953125
351.260376	352.171021
359.26297	677.785645
369.247589	59599.15625
387.25769	26823.287109
407.298828	307.224518
449.34317	2992.991211
467.352509	4212.356445
485.361481	1668.824463
503.37085	1276.285278
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428476
PEPMASS=543.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-7,12-diketo-cholanic-acid_2-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C34H54O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h11-12,23-28,32,35H,5-10,13-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,32+,33+,34-/m1/s1
INCHIAUX=GKTBYSDRDZQYGA-SOWLMVBNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428476
SCANS=1016
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52.041451	31.0
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122.223709	36.0
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334.537445	30.0
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371.255981	29.0
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426.796509	33.0
426.982025	78.0
427.210388	37.0
427.248138	2830.598389
427.277344	81.0
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428.216309	66.0
428.235229	145.619995
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472.595062	35.0
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702.493958	31.0
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1193.6521	37.0
1290.52417	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428478
PEPMASS=545.417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-7,12-diketo-cholanic-acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KHZBKDACOHTMAM-FOCCDREASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428478
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428478
SCANS=1019
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1004.494385	37.0
1039.415649	23.0
1118.060913	29.0
1227.029419	27.0
1253.974487	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428479
PEPMASS=573.45
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-7,12-diketo-cholanic-acid_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=WVDDNLOTLIPTBC-UWARPJCQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428479
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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369.247162	25534.140625
387.257355	9304.675781
473.301025	261.285645
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428487
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428487
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428491
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428494
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COLLISION_ENERGY=N/A
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467.315338	59.638924
485.325104	105.871223
503.335785	2128.481689
504.33606	34.752094
521.343567	124.14994
END IONS

BEGIN IONS
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427.285889	727.118774
445.295776	3500.082031
463.306	265.412231
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428500
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428504
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428507
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

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COLLISION_ENERGY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,7k-chenodeoxy-cholic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O
INCHI=InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=DXOCDBGWDZAYRQ-AURDAFMXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428534
SCANS=1087
81.068542	187.775665
95.086487	147.716324
97.065712	59.347126
105.070183	349.163757
107.085823	196.709427
109.100273	177.834961
119.084488	41.94437
123.079102	70.329407
123.114464	61.085003
131.082687	122.326912
133.09726	106.846771
135.115189	179.139221
143.083664	133.672348
145.099426	361.347473
149.131912	70.370155
151.111481	113.402542
159.11496	523.839172
161.09491	28.224785
163.112061	104.202728
165.127792	105.95916
171.115295	121.098236
173.131622	147.915161
175.10939	47.750217
177.127823	77.34008
179.141159	91.435081
181.120392	106.532097
187.147476	101.491684
191.143311	29.348631
193.121674	104.313698
199.14653	232.258362
201.163055	74.76049
207.138107	285.534668
209.125412	136.77211
213.162552	74.872292
223.147903	41.595913
227.177048	68.097412
229.164902	115.513023
229.195816	29.38793
231.173477	58.160072
245.194046	123.099236
247.170486	139.661148
259.170807	88.626663
261.188568	71.716286
299.243378	120.799141
305.228851	71.650131
319.24231	154.393158
323.241241	133.133438
337.247955	136.464401
337.258667	172.765518
342.257935	68.636559
355.26712	1076.500488
355.276184	71.05233
355.282074	50.99548
356.262848	44.793533
373.275208	118.771713
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428536
PEPMASS=449.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
INCHI=InChI=1S/C28H48O4/c1-7-24(16(2)3)32-26(31)17(4)20-8-9-21-25-22(11-13-28(20,21)6)27(5)12-10-19(29)14-18(27)15-23(25)30/h16-25,29-30H,7-15H2,1-6H3/t17-,18-,19+,20+,21-,22-,23+,24?,25-,27-,28+/m0/s1
INCHIAUX=QGXZFFINTQKIRC-VPGSLBMLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428536
SCANS=1090
24.737318	38.0
58.029652	85.0
65.04007	73.0
81.07338	80.0
84.083252	51.0
86.099258	50.0
95.08654	55.0
103.121948	57.0
105.07119	137.0
107.084732	92.0
107.088814	192.0
119.086205	198.0
121.100258	260.0
121.105255	65.0
123.092285	135.0
123.117928	107.0
129.090683	103.0
129.102982	3043.763916
129.114227	79.0
130.162369	62.0
131.085342	207.0
133.102783	186.0
137.098846	67.0
137.131195	52.0
138.075653	73.0
140.069031	713.683228
143.117966	52.0
145.10553	77.0
147.116638	112.85714
149.135056	104.0
153.128204	66.0
153.646347	39.0
155.047485	38.0
161.137512	39.0
165.093201	69.0
174.16272	501.036682
175.14859	104.0
177.128616	70.0
179.107895	100.0
183.000671	37.0
187.152557	102.0
187.190353	38.0
189.097366	69.0
189.166565	56.0
192.117523	86.0
210.158356	76.0
220.176514	54.0
228.732498	116.0
229.204117	1754.258667
230.507294	48.0
231.220947	125.0
244.156403	57.0
247.049622	52.0
247.21666	301.0
257.111481	61.0
265.227753	106.0
267.033783	91.0
267.186981	58.0
281.063812	90.0
287.093933	67.0
289.172455	75.0
293.152557	75.0
300.248016	89.684929
302.262543	434.391296
302.716919	45.0
303.297455	52.0
314.233673	55.0
315.350555	39.0
320.273102	1244.068481
321.28421	52.0
332.244446	54.0
334.247345	57.0
338.276672	54.0
338.285736	70.0
339.186432	77.0
349.267273	77.0
350.208313	65.0
360.317413	44.0
369.296936	60.0
371.889618	40.0
375.303253	66.0
386.2677	81.0
388.259827	66.0
389.21109	107.0
395.296112	73.0
395.329468	79.0
407.304993	44.0
408.19754	48.0
415.310852	59.0
415.320892	54.0
416.270508	62.0
420.294159	43.0
421.320312	54.0
426.097015	39.0
431.21817	46.0
447.33606	100.358025
448.24707	46.0
449.323517	89.0
465.312775	87.847824
465.347992	694.901917
465.388611	76.0
466.274475	58.0
466.379822	2837.476807
466.581299	35.0
467.297668	47.0
467.33606	58.0
473.305847	71.0
574.794739	50.0
686.807251	39.0
862.697876	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428538
PEPMASS=449.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C)OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H48O4/c1-6-7-8-17(2)32-26(31)18(3)21-9-10-22-25-23(12-14-28(21,22)5)27(4)13-11-20(29)15-19(27)16-24(25)30/h17-25,29-30H,6-16H2,1-5H3/t17?,18-,19-,20+,21+,22-,23-,24+,25-,27-,28+/m0/s1
INCHIAUX=GGTSWBSDFJECFO-QMTBQZROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428538
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428538
SCANS=1092
77.040855	42.855595
81.072075	249.416397
93.070724	129.975784
95.087334	197.100357
103.087486	159.393127
105.070885	181.631836
107.087021	269.6203
109.102394	44.886986
119.086922	326.175964
121.10141	335.57962
123.118286	91.07074
131.087738	72.18531
133.102188	251.916779
135.118439	54.027874
143.088226	45.499096
145.10144	242.655746
147.115402	104.839531
147.119919	53.7402
149.09816	115.680679
149.134506	867.556519
151.113342	43.506695
159.11911	229.614883
161.13266	183.182526
163.151276	190.308746
173.13446	243.170975
175.151291	827.10907
185.134857	72.456291
187.153336	407.118652
189.16748	202.806168
200.159546	45.798706
201.167755	255.841599
203.183853	70.405998
213.167465	282.276093
213.172882	95.594612
215.184799	291.004059
227.189362	217.581741
227.194458	38.853153
231.183533	94.912712
241.204208	125.557449
255.221252	776.86145
273.234039	213.333038
283.25473	3472.104248
283.305115	84.005814
293.239868	93.840706
301.265045	1327.302612
302.263947	139.286682
311.250946	821.834839
319.277344	41.741104
324.280579	136.364166
329.263031	88.518364
342.293213	216.228424
360.288177	58.676365
360.304443	2945.166016
413.33313	1213.337158
431.342621	882.299194
448.321014	51.107838
449.353088	1335.963135
449.372131	44.655754
449.393066	56.924839
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428539
PEPMASS=463.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O4/c1-6-7-8-9-18(2)33-27(32)19(3)22-10-11-23-26-24(13-15-29(22,23)5)28(4)14-12-21(30)16-20(28)17-25(26)31/h18-26,30-31H,6-17H2,1-5H3/t18?,19-,20-,21+,22+,23-,24-,25+,26-,28-,29+/m0/s1
INCHIAUX=RODJRVJPHRROMM-LIZLPTHLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428539
SCANS=1094
21.884117	28.0
22.84861	32.0
27.714359	35.0
31.077402	34.0
36.44751	29.0
43.309513	33.0
55.620628	32.0
64.27681	37.0
67.07534	28.0
75.979149	37.0
81.072479	96.0
89.062973	72.0
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99.852074	31.0
109.104454	180.0
113.095619	35.0
113.09877	44.0
120.451401	29.0
122.940628	47.0
123.088791	141.0
123.116821	71.0
129.391281	30.0
130.14772	58.0
130.161224	88.0
133.085098	107.0
133.089661	119.0
137.726883	28.0
151.114944	136.0
152.551193	51.0
156.067688	94.0
158.558899	38.0
159.113525	28.0
159.118515	53.0
163.125092	76.0
169.123795	65.0
173.132919	62.0
185.369568	41.0
193.126801	74.0
194.107117	29.0
194.610596	30.0
203.185104	61.0
208.102127	75.0
225.97261	37.0
239.467377	33.0
245.170395	40.0
259.827271	39.0
267.185364	65.0
271.214813	56.0
279.182831	122.0
283.255737	163.0
291.215393	144.0
333.315369	65.0
334.288818	37.0
336.314148	52.0
339.082825	50.0
339.13736	54.0
340.965912	28.0
344.029938	30.0
354.271057	88.0
356.309387	39.0
363.203613	88.0
374.361481	73.0
377.149994	36.0
381.144135	69.0
384.309692	69.0
392.290649	75.0
395.800385	37.0
403.278717	63.0
404.326172	90.0
417.368286	52.0
420.872803	45.0
431.994995	39.0
436.017517	31.0
462.354065	71.0
462.434418	248.0
463.287994	44.0
463.33371	56.0
463.345795	95.0
463.368164	6882.104492
463.392059	90.0
463.472778	113.0
463.547119	70.0
463.704346	69.0
464.416351	87.0
465.156586	41.0
486.083191	31.0
505.871246	28.0
554.872864	31.0
635.151245	31.0
706.718201	29.0
715.1474	29.0
715.334778	32.0
728.678467	33.0
761.009766	35.0
773.222595	28.0
943.36676	29.0
981.577881	31.0
1047.400024	29.0
1048.466797	33.0
1052.697754	29.0
1162.834106	56.0
1249.377441	42.0
1259.066895	29.0
1280.333008	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428540
PEPMASS=491.4
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H54O4/c1-6-7-8-9-10-11-20(2)35-29(34)21(3)24-12-13-25-28-26(15-17-31(24,25)5)30(4)16-14-23(32)18-22(30)19-27(28)33/h20-28,32-33H,6-19H2,1-5H3/t20?,21-,22-,23+,24+,25-,26-,27+,28-,30-,31+/m0/s1
INCHIAUX=ZTTGZLDAPYCJJC-WBBSCYMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428540
SCANS=1095
133.101974	40.570892
283.255402	268.451385
301.261841	103.299423
374.287415	35.493687
419.340271	51.078114
432.326965	964.847473
491.365417	670.795593
491.401459	2350.127441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428541
PEPMASS=533.458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_lauryl-alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C34H60O4/c1-5-6-7-8-9-10-11-12-13-14-21-38-32(37)24(2)27-15-16-28-31-29(18-20-34(27,28)4)33(3)19-17-26(35)22-25(33)23-30(31)36/h24-31,35-36H,5-23H2,1-4H3/t24-,25-,26+,27+,28-,29-,30+,31-,33-,34+/m0/s1
INCHIAUX=LVQBLLULWRNWMD-DEQZYRDYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428541
SCANS=1096
69.072319	411.10965
81.073593	202.916229
83.088646	792.867188
85.107727	94.930305
89.062714	4599.919922
95.087082	631.545471
97.103035	1390.086914
99.116005	126.372757
107.072487	217.72554
109.101852	489.370392
111.117828	1353.869141
117.091179	309.113953
123.117409	197.925995
125.132599	666.144226
130.159927	1630.322388
131.071243	60.844948
133.076172	114.669922
133.08699	7548.143066
133.097626	68.566177
133.105896	74.24041
135.102676	114.267426
137.135498	228.974564
139.150574	203.854721
151.098648	235.266663
151.15239	143.007629
153.166245	190.217514
165.166946	170.209076
167.183273	185.655838
169.199554	173.404083
175.096115	87.1437
177.115692	6457.046387
181.199677	66.574753
193.19928	188.537567
195.127701	904.866455
195.214294	154.965942
221.146393	1341.006836
221.235107	157.222015
235.248657	72.748238
239.157669	1232.115234
265.172089	412.503296
265.179626	269.233582
277.292938	77.321457
277.30127	408.392639
283.080811	62.4538
283.173553	136.282822
283.186981	10892.234375
295.310394	552.717529
339.339935	3091.77124
339.356628	74.51918
383.367249	1534.502441
397.254272	79.961632
445.404755	743.477234
489.430695	906.345764
533.458252	20458.0
533.831177	47.898979
550.483643	2245.49292
551.491333	193.352753
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428544
PEPMASS=477.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic acid_1-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O4/c1-5-6-7-8-9-10-17-34-28(33)20(2)23-11-12-24-27-25(14-16-30(23,24)4)29(3)15-13-22(31)18-21(29)19-26(27)32/h20-27,31-32H,5-19H2,1-4H3/t20-,21-,22+,23+,24-,25-,26+,27-,29-,30+/m0/s1
INCHIAUX=URNJYKZHGSIJSZ-UUXHSRFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428544
SCANS=1100
58.067074	49.800262
69.071976	52.277721
81.070099	86.761833
81.072853	322.099396
84.083389	69.195168
86.063225	884.605652
86.10041	64.679413
91.056854	206.854263
93.072426	344.008789
95.08802	473.210236
97.103165	50.161201
103.054924	60.712299
103.124512	247.420532
105.070412	318.180847
107.086861	522.171997
109.099174	46.181984
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114.055595	164.48764
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428546
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428549
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428549
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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309.214203	76.487526
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323.22467	83.821869
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351.260132	110.396851
441.314209	82.906288
441.33783	3079.924316
459.312408	59.770809
459.324921	269.156952
459.34787	10274.731445
459.380951	52.231243
477.355042	385.774445
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428566
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COLLISION_ENERGY=N/A
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325.259918	6304.760254
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341.254272	436.085358
342.264404	282.038269
343.270477	20211.238281
395.299133	317.112152
413.307648	1597.045654
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428568
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017428574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428574
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477.35788	5904.294922
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428575
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SCANS=1138
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127.076424	407.427094
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157.100327	61.533401
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307.244568	298.645813
325.259949	125.320282
335.241455	85.712616
353.249908	136.287384
443.317291	2467.267334
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428577
PEPMASS=479.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428577
SCANS=1140
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293.188904	74.491089
293.19516	92.860687
293.224701	148.904099
295.203613	94.579674
295.211487	508.016968
297.18634	300.041748
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307.235565	102.202446
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311.203369	184.369461
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317.230347	562.386536
320.212616	75.065369
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335.241333	3423.287109
335.261841	61.25544
343.263733	112.14492
353.228668	137.294815
353.25238	12971.254883
371.262817	2712.393799
389.254639	69.686844
389.271973	1554.476196
425.306854	919.953308
443.316589	2965.19751
443.321899	105.361824
444.311249	125.369339
461.326813	10594.792969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428580
PEPMASS=442.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_1,2-butandiol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JZKHEPSLZHTIHZ-XPUUEOOXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428580
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428580
SCANS=1144
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443.345612	49.679703
444.370575	18.295025
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428582
PEPMASS=479.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_1,2-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KACDBRCUSNMTPP-IARLFSMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428582
SCANS=1147
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389.266602	73.88517
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425.302185	42.902145
443.319122	162.104202
443.327545	41.529533
461.324524	159.793961
461.328064	680.105164
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428583
PEPMASS=491.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C
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INCHIAUX=WDPUNGGWZAMMON-NFUYAAKCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428583
SCANS=1148
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407.282379	3429.715088
437.346436	164.531662
491.373199	341.284302
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428584
PEPMASS=533.418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MPNFMTNAHJWEND-FLRCPEAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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532.390015	73.831833
533.388733	74.656082
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428588
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428591
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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411.292511	5517.656738
429.302612	8015.124023
447.312256	5899.612305
465.323914	936.256226
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428616
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428618
PEPMASS=407.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MIHNUBCEFJLAGN-DMMBONCOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428618
SCANS=1189
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428619
PEPMASS=459.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=MGJLSLZQIZDZAJ-JSJOAQFKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428619
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428622
PEPMASS=461.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=YHZHFZZUILTOMM-WYKBUIGDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428622
SCANS=1194
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428624
PEPMASS=463.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=QJPBKMVXQKWCPR-OBQGQZMXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428624
SCANS=1196
93.070953	44.373814
105.071785	40.360069
107.086647	86.115173
109.103004	82.46122
119.088181	59.889996
127.077248	243.569717
133.102158	60.660694
135.11908	80.888519
145.101288	826.208496
145.110657	53.656445
147.116028	156.92128
149.132935	242.324692
159.115753	178.850204
161.131256	109.602699
171.117172	57.434319
185.131485	100.251389
187.147766	87.090981
199.148026	170.847977
201.161041	263.001862
203.177063	77.218445
213.12117	29.765242
213.163055	196.405945
215.179626	167.570694
227.140869	174.860809
227.177933	151.113541
229.158203	99.563278
239.178497	47.040386
241.194656	61.216797
259.170319	79.522453
261.188049	68.358131
281.232941	52.534664
297.228668	80.01162
309.262787	1665.502319
319.245392	80.213249
327.269196	62.388912
337.255524	477.552155
337.261871	147.715958
355.269196	1094.859009
373.276245	566.392456
373.283478	118.752235
418.333405	163.532944
427.323853	198.391556
445.334015	1884.576172
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428626
PEPMASS=475.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C
INCHI=InChI=1S/C30H50O4/c1-7-26(18(2)3)34-28(33)13-8-19(4)23-11-12-24-22-10-9-20-16-21(31)14-15-29(20,5)25(22)17-27(32)30(23,24)6/h18-26,31H,7-17H2,1-6H3/t19-,20-,21-,22+,23-,24+,25+,26?,29+,30-/m1/s1
INCHIAUX=QJNOVNOUKNGHAY-YOKNADBYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428626
SCANS=1199
26.71767	23.0
38.067608	21.0
45.747307	32.0
120.081871	96.0
130.155655	82.0
130.160492	176.0
139.157639	31.0
156.138596	182.0
158.094238	54.0
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233.185852	23.0
236.075638	27.0
241.167938	60.0
244.604828	21.0
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277.154999	21.0
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304.200104	70.0
309.259827	122.0
309.268524	65.0
319.248749	52.0
330.294098	38.0
355.272156	166.0
373.281036	73.0
387.827179	21.0
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475.387817	64.0
522.262573	21.0
532.091919	35.0
544.462097	25.0
577.128052	25.0
797.642517	29.0
824.882141	22.0
846.511597	37.0
930.558777	25.0
933.974976	23.0
1057.946777	21.0
1094.834229	21.0
1100.132568	21.0
1193.881836	29.0
1263.917114	31.0
1288.82373	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428628
PEPMASS=517.424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H56O4/c1-6-8-10-25(11-9-7-2)37-31(36)17-12-22(3)27-15-16-28-26-14-13-23-20-24(34)18-19-32(23,4)29(26)21-30(35)33(27,28)5/h22-29,34H,6-21H2,1-5H3/t22-,23-,24-,26+,27-,28+,29+,32+,33-/m1/s1
INCHIAUX=AMPLEYZEOQHHBM-RRRJSNIZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428628
SCANS=1201
79.053207	111.0
81.06987	238.0
83.084358	106.0
92.06105	182.0
93.071716	443.548615
95.08625	692.0
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99.044868	196.0
105.070358	553.578918
107.086151	865.832947
109.102875	515.0
119.088066	455.823517
121.102966	456.8125
123.118507	266.0
125.100082	204.0
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131.086166	223.0
133.101028	223.349335
133.10437	247.650665
135.114151	145.0
135.117828	968.0
139.112244	147.0
143.084106	176.0
145.101639	5260.741211
146.401825	98.0
147.083725	103.0
147.116409	1153.0
149.125397	106.90506
149.133057	2968.342529
151.111084	372.748596
152.154495	105.0
153.091095	333.0
157.099899	202.0
159.116943	1048.0
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163.147491	807.417786
165.090805	104.0
165.164337	116.0
167.108734	107.0
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171.117142	720.0
173.131683	706.382935
175.146347	576.0
177.162949	305.0
179.102737	207.833328
183.115372	101.778198
185.09436	136.0
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187.109406	150.0
187.146805	496.191986
189.162018	273.125
191.104355	594.728088
193.120255	781.25
195.140121	199.0
199.146866	2114.800049
201.162842	1851.921753
203.138443	109.0
203.143463	192.0
203.174728	140.0
205.122711	197.0
207.133942	234.0
209.133377	400.769226
211.146698	524.0
213.163071	1684.991211
215.178452	2879.47168
219.139771	116.0
220.139252	129.0
223.146942	423.465698
225.163223	322.0
227.14267	1061.023682
227.177307	593.617676
229.157944	495.115387
229.19603	133.0
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233.151047	203.694031
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233.193161	105.0
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241.187042	151.0
241.194962	685.623047
243.17244	284.0
243.21022	175.0
245.153397	2024.011719
247.170486	772.772095
249.163696	151.0
255.175293	914.843994
255.210693	123.0
259.1698	1444.178711
261.186737	675.61731
263.179169	125.0
267.212189	189.720932
271.168365	131.0
273.187042	173.0
277.198944	133.75325
279.208984	181.0
279.21524	168.0
281.188263	102.641029
281.230316	296.307678
285.184265	223.81395
293.230133	128.0
293.234314	166.0
293.245239	109.0
295.209534	151.0
295.239868	177.038467
295.249023	138.787033
297.224457	262.0
299.199921	176.782532
299.204437	256.217468
309.221954	191.968353
309.238434	153.0
309.261688	30487.275391
309.360474	109.0
313.21167	132.0
313.224792	231.0
319.246216	1266.458374
327.261658	102.0
327.273743	1635.810547
337.238922	163.0
337.256775	9389.552734
344.071869	98.0
345.288818	135.0
355.218842	113.0
355.241211	194.0
355.268585	34771.992188
373.252441	140.0
373.278748	25155.931641
391.289215	3350.39209
517.389526	138.0
517.425659	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428632
PEPMASS=531.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C34H58O4/c1-6-7-8-9-10-11-12-24(3)38-32(37)18-13-23(2)28-16-17-29-27-15-14-25-21-26(35)19-20-33(25,4)30(27)22-31(36)34(28,29)5/h23-30,35H,6-22H2,1-5H3/t23-,24?,25-,26-,27+,28-,29+,30+,33+,34-/m1/s1
INCHIAUX=PYBLVOXLSNEIHV-HRZVMBEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428632
SCANS=1206
86.097633	22.381502
109.103775	43.51366
130.161438	49.248001
135.11908	32.479424
143.085495	15.968573
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149.131317	145.722733
156.149048	193.81691
161.131302	61.589512
167.106033	30.755596
173.132385	65.875099
185.129974	56.651489
187.146606	46.735386
199.144928	56.002678
201.162048	110.32299
203.177216	76.967392
205.121613	41.683323
213.163269	69.947548
215.17868	125.27639
227.142944	45.899601
227.179596	97.353577
241.162766	57.704098
243.172821	49.108543
245.152298	63.541363
247.174332	38.558533
253.197479	22.7535
255.17334	33.223549
259.173492	45.494217
261.186157	27.806103
265.199036	15.537089
279.210724	19.857773
293.23175	45.34346
295.209045	59.324482
309.261627	1310.79248
319.246368	148.820877
337.256409	399.856628
355.268524	1827.079712
373.276794	1298.233276
374.285431	110.179253
391.288422	226.561371
495.424896	26.964754
530.383118	28.87788
531.387207	6335.594727
531.415894	26.665907
531.432739	63.617176
531.455933	26.333172
532.37085	37.914959
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428633
PEPMASS=559.471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_1-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C36H62O4/c1-5-6-7-8-9-10-11-12-13-14-23-40-34(39)20-15-26(2)30-18-19-31-29-17-16-27-24-28(37)21-22-35(27,3)32(29)25-33(38)36(30,31)4/h26-32,37H,5-25H2,1-4H3/t26-,27-,28-,29+,30-,31+,32+,35+,36-/m1/s1
INCHIAUX=XERHHKSGSDTTBN-WNMOAMBNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428633
SCANS=1207
81.069832	298.044891
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107.087334	786.52356
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113.061836	184.46875
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119.087547	587.896606
121.102943	698.021851
123.118797	158.952591
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145.101608	5852.802246
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149.095062	112.771461
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151.112137	128.33725
153.091354	92.097649
157.100342	619.713684
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287.201569	133.6035
293.227905	511.148682
295.208801	408.991455
295.236511	125.396103
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297.224182	397.572632
299.201569	264.297668
299.25827	108.820511
299.262726	75.590416
301.219147	99.132561
309.223022	131.054596
309.261566	44352.136719
313.219238	293.604126
315.235138	117.264801
319.245514	2869.475098
327.27298	1950.135864
337.240173	91.99324
337.257111	14069.988281
345.282257	239.175415
355.243317	168.287415
355.268005	44378.175781
373.258972	91.590508
373.27832	22519.570312
391.287842	300.589722
415.359863	85.250267
429.375793	130.509949
523.450745	3091.301758
541.457764	892.11969
542.469177	86.759842
558.443237	150.088715
559.43219	80.781776
559.447754	194.81424
559.472351	1872.492798
560.471497	119.173187
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428635
PEPMASS=503.408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_1-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H54O4/c1-5-6-7-8-9-10-19-36-30(35)16-11-22(2)26-14-15-27-25-13-12-23-20-24(33)17-18-31(23,3)28(25)21-29(34)32(26,27)4/h22-28,33H,5-21H2,1-4H3/t22-,23-,24-,25+,26-,27+,28+,31+,32-/m1/s1
INCHIAUX=NDIDMGDPXWEPEJ-PSHFJSLNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428635
SCANS=1209
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161.132004	305.0
163.146713	334.117035
163.155304	90.422226
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373.418304	83.0
391.288818	624.525452
391.310944	77.0
392.298645	136.0
503.416382	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428636
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COLLISION_ENERGY=N/A
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391.286835	610.644226
453.373749	7001.998535
471.384125	1072.285889
489.393646	954.460266
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428639
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428639
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END IONS

BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428641
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428643
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428643
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428646
PEPMASS=507.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428646
SCANS=1222
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143.08432	169.041153
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147.081909	63.475773
147.116135	996.806885
149.132812	1406.8396
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157.101089	370.164856
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175.110565	103.703354
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182.103836	60.206963
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187.145737	424.9039
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199.146439	1048.502075
201.160919	721.593323
203.104752	51.613831
203.177597	96.427803
205.122498	105.717072
213.163055	660.519226
215.178223	1265.812012
219.137497	100.613831
221.152237	90.855103
223.148529	131.965424
225.164978	302.316895
227.178482	749.343323
229.15799	341.013214
231.136292	78.317261
231.176041	117.158508
233.15416	177.203857
237.162933	154.0896
241.159882	39.765522
241.193146	196.392746
243.212509	67.089607
245.152634	802.446289
254.198593	34.696613
255.176437	297.270569
261.184784	244.658417
263.173981	69.193085
265.199951	53.068909
267.209473	115.496468
273.187744	206.241302
293.228333	86.197281
309.261688	12718.594727
313.221191	77.70343
313.251801	123.351601
315.237457	70.917213
319.246979	697.293213
327.272339	722.610107
337.256805	3247.80957
355.248657	144.510101
355.268188	14657.49707
373.259338	199.057114
373.278534	11111.584961
374.277008	547.375427
391.290924	256.551453
489.357544	4222.712402
507.364258	228.044785
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428650
PEPMASS=449.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k_1,3-propandrol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SNRIJCPQQNPFTI-RMXYKXGFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428650
SCANS=1227
55.054367	289.35907
67.054054	722.134338
69.070641	479.839508
77.038536	245.392517
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85.064217	337.006622
91.054092	1448.228516
93.070084	2394.528564
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99.046082	319.348602
101.06086	594.34967
105.071243	3595.387451
107.08699	4498.564453
109.10273	3753.449219
111.083382	475.243774
113.062599	453.931641
115.055786	356.266296
117.071327	870.437073
119.087418	4243.553711
121.102661	2901.339355
123.082268	598.359131
123.118355	933.915039
125.098717	610.498169
127.076935	198.389313
128.064423	303.191467
129.070496	202.917679
130.079391	384.771576
131.086594	2521.516113
133.102646	4632.378906
135.081741	597.726868
135.117798	3081.357422
137.096237	368.208099
139.076004	278.746735
142.078125	227.68718
143.085373	1374.172729
145.101746	25083.054688
147.080521	294.556152
147.117264	5725.262207
149.096863	519.541321
149.133087	8569.81543
149.150513	197.189926
151.073196	237.263489
151.112778	391.202759
153.092529	562.249573
155.084396	201.639099
157.100739	2363.575195
159.081116	213.838745
159.116699	4346.343262
161.132309	4343.835449
163.110596	324.670593
163.148087	1951.178589
165.091232	293.735596
165.126801	311.394928
167.105637	427.592621
169.101334	484.7659
171.101273	396.848114
171.116302	1974.52124
173.095963	302.133606
173.131531	1978.852661
175.110077	433.959015
175.147293	1316.445923
177.090546	203.399918
177.125137	314.386353
177.163071	677.327576
179.105988	474.433563
181.100586	273.596954
183.116104	773.393921
185.130737	2287.678711
187.111038	336.183228
187.146988	2291.780029
189.089478	239.352982
189.127991	428.221466
189.162094	1011.118042
191.106323	968.642273
191.142654	223.197784
193.120316	1470.183228
195.115463	314.603729
197.131302	1173.685425
199.14679	8609.34668
201.126022	254.273392
201.162399	6267.375
203.140396	225.655762
203.178009	855.686157
205.120819	926.179016
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215.141998	446.503296
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225.163956	1734.438599
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227.178818	3858.493896
229.158035	1580.12085
231.137314	292.411377
231.175171	403.832947
233.152084	953.433533
235.14769	214.665649
237.163483	570.344177
237.164917	292.946106
239.179321	755.625549
241.159134	555.195496
241.195374	1684.250488
243.175537	626.625183
243.212067	275.792786
245.154007	4464.760254
245.191727	216.218369
247.169159	1762.381958
249.164246	202.042679
251.176498	201.847534
253.195633	786.043518
255.175217	2065.949463
255.211136	603.171448
259.170319	2296.124268
261.187531	1092.64856
263.179871	502.959991
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269.193176	359.540497
273.1875	1159.430054
277.196625	400.314056
279.212463	717.661743
281.192078	515.555542
281.229645	327.067078
293.227936	953.281616
295.208435	706.165649
295.245361	718.474365
297.224701	975.327087
299.203735	315.924316
309.222198	292.074432
309.241302	215.196503
309.261749	69264.90625
315.233276	236.476379
319.247223	4415.344238
327.272766	3066.071289
337.257355	19268.402344
355.268341	53265.480469
373.278534	21312.410156
413.307129	2732.100098
431.317719	4635.556152
449.328461	661.114197
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428653
PEPMASS=354.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
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INCHIAUX=CVNYHSDFZXHMMJ-VPUMZWJWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428653
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428653
SCANS=1231
67.052513	100.633026
77.038445	40.322289
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81.07048	147.73587
85.064552	93.255196
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105.070961	187.383163
105.074425	37.304737
107.087097	210.682251
109.103333	189.819778
119.089256	119.350578
128.062286	62.235149
131.087753	36.237389
133.101929	154.209335
135.118042	63.566925
145.102203	1141.898438
147.116089	111.913071
149.133133	235.848801
157.101837	99.382126
159.118454	110.643425
163.148438	111.498566
171.117676	90.2117
185.132919	155.178543
193.122696	39.008297
197.127823	46.272266
199.146164	393.559082
201.161438	194.405548
201.165985	58.439041
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213.163452	190.933243
227.177719	82.50695
245.15387	188.523056
259.169922	70.552307
309.256653	68.36338
309.262482	929.260193
319.24762	91.825409
337.25528	69.703079
337.262512	134.711105
355.250122	48.17263
355.267029	739.502197
355.286499	1352.935425
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428655
PEPMASS=391.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](CC[C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
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INCHIAUX=CVNYHSDFZXHMMJ-VPUMZWJWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428655
SCANS=1233
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123.118256	1467.994629
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128.063919	714.970276
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253.19603	1407.090942
255.175278	4567.536133
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261.186401	3348.668213
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277.19873	412.00943
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281.191254	765.304321
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315.235809	519.917786
319.245483	7381.756348
327.273102	5495.419922
337.25705	26187.361328
355.267792	68356.710938
373.278412	15353.335938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428656
PEPMASS=465.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZVHDWIKEOHQDKT-NCVVJMHSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428656
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237.17157	355.703674
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283.254303	24297.673828
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297.270782	2738.246094
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351.24649	463.754181
365.262604	1483.971191
391.274628	286.249512
421.368042	19.448715
447.341858	21217.673828
465.297821	81.173439
465.350891	399.924957
466.332886	62.688892
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428658
PEPMASS=521.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_octadiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C32H56O5/c1-5-6-7-8-9-10-29(35)37-30(36)14-11-21(2)24-12-13-25-23-20-28(34)27-19-22(33)15-17-32(27,4)26(23)16-18-31(24,25)3/h21-29,33-35H,5-20H2,1-4H3/t21-,22-,23+,24-,25+,26+,27+,28+,29?,31-,32-/m1/s1
INCHIAUX=JNDKTUMXCAVDAL-NLGOEMIMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428658
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428658
SCANS=1236
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193.128067	85.293633
195.142181	312.511414
198.143951	33.896198
201.168808	442.984467
207.144012	133.764053
215.145584	47.226303
215.185623	303.775604
217.164474	48.672653
221.158249	123.529266
225.171005	63.166901
227.186371	43.803589
229.199387	43.446129
235.176407	90.848137
243.183441	123.685707
243.222565	94.568787
245.163757	27.146339
247.180679	184.790543
257.197357	29.306242
261.200775	83.141037
263.215332	54.433475
275.211151	135.388885
277.228241	52.204826
281.235199	75.307938
281.242126	75.18502
283.217743	46.775784
283.252014	418.117432
289.233276	26.995569
297.272522	77.587997
301.264801	99.486053
307.256378	172.324982
325.267578	642.792664
357.294464	923.216003
357.307281	31.58423
358.292847	124.943657
477.421356	46.25943
521.364136	30.847225
521.412048	19712.291016
521.435791	43.590218
521.70813	21.392818
522.39386	28.3929
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428660
PEPMASS=505.417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H56O4/c1-5-6-7-8-9-10-19-36-30(35)14-11-22(2)25-12-13-26-24-21-29(34)28-20-23(33)15-17-32(28,4)27(24)16-18-31(25,26)3/h22-29,33-34H,5-21H2,1-4H3/t22-,23-,24+,25-,26+,27+,28+,29+,31-,32-/m1/s1
INCHIAUX=ZQZJQBIGQBHEJS-PJTJGFBDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428660
SCANS=1240
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276.196289	50.0
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812.876404	29.0
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908.832581	21.0
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1137.87207	27.0
1138.830811	21.0
1236.798462	27.0
1270.717041	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428661
PEPMASS=491.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H54O4/c1-5-6-7-8-9-18-35-29(34)13-10-21(2)24-11-12-25-23-20-28(33)27-19-22(32)14-16-31(27,4)26(23)15-17-30(24,25)3/h21-28,32-33H,5-20H2,1-4H3/t21-,22-,23+,24-,25+,26+,27+,28+,30-,31-/m1/s1
INCHIAUX=UEZPQZUXVQTMIM-WUWJSJQQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428661
SCANS=1242
86.099213	77.169861
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121.101654	435.688995
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129.101425	55.675835
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143.084656	94.877998
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149.13385	267.464264
154.084869	113.83374
156.101852	96.58493
157.102036	219.287567
159.120972	200.497635
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161.133606	412.39093
163.11467	118.632782
171.121597	224.426224
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175.150513	146.749939
185.13443	82.215309
187.152557	247.324173
189.16748	57.062202
199.1539	384.984436
201.16861	281.242798
203.181122	116.119553
213.170166	244.21051
215.146591	100.0
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225.173401	64.954552
231.178467	107.812454
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241.203125	191.526321
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446.341949	2403.298828
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473.390198	1802.352051
491.368896	297.336121
491.40155	44561.039062
492.122681	38.80024
492.783173	62.661484
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428662
PEPMASS=509.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AMQGZTKHVHPYOW-CEHMSAERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428662
SCANS=1243
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428663
PEPMASS=447.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SJFLVDBKJAEASV-YCHOJBIXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428663
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307.191742	54.400513
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428666
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-deoxycholic-acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DUWXLOPOYKVBGY-MNJGHARQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428666
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428670
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SPECTRUMID=CCMSLIB00017428670
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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283.24411	548.261353
301.257019	209.239899
311.241058	57.327213
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329.252533	226.123703
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428694
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SCANS=1284
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BEGIN IONS
TITLE=CCMSLIB00017428695
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428695
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428695
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428696
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00017428696
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428700
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_3-methyl-2-butanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428715
SCANS=1310
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233.154083	590.803406
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247.171631	816.692261
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261.167938	578.997559
265.196014	866.499268
267.175842	631.149353
271.172028	2491.283203
275.181793	656.243408
275.203583	1231.219727
277.198578	1698.180908
279.177979	665.335266
279.215027	586.993652
281.1922	519.254822
285.187439	610.147156
291.211548	736.08374
293.194427	1993.387085
293.229248	2020.597534
295.209808	4050.352295
297.187408	889.946594
297.260651	435.154663
299.204163	595.799072
307.245789	29974.863281
311.202942	920.426025
311.240753	513.540283
313.221649	1011.683472
317.23053	5129.755371
325.256744	28579.367188
329.251282	438.410034
335.241058	21891.835938
343.267395	4792.460938
353.251984	87350.265625
353.274811	1211.931885
371.262115	27626.951172
389.272705	17958.515625
407.281097	600.745789
423.329041	10697.679688
441.338776	12718.251953
459.35022	1499.053467
477.359619	2478.809814
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428716
PEPMASS=477.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428716
SCANS=1311
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131.083923	3650.196045
133.099884	3635.640869
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141.067398	768.932373
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165.089233	489.779388
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311.202942	920.426025
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317.23053	5129.755371
325.256744	28579.367188
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335.241058	21891.835938
343.267395	4792.460938
353.251984	87350.265625
353.274811	1211.931885
371.262115	27626.951172
389.272705	17958.515625
407.281097	600.745789
423.329041	10697.679688
441.338776	12718.251953
459.35022	1499.053467
477.359619	2478.809814
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428718
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2,3-butandiol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RFDJTQJCRRRVOJ-HBBLGZQFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428718
SCANS=1314
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389.279236	151.927719
443.316925	253.266846
461.328125	2883.139648
461.34729	42.442085
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428720
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=JZKHEPSLZHTIHZ-BIAYHUNOSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428720
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428720
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311.202179	31.347151
313.215637	21.864214
317.232147	259.052032
325.255127	1412.20752
335.240723	1060.895874
335.247528	82.703949
343.263031	118.089706
343.272766	65.111267
353.252228	3419.968018
371.261108	998.0448
371.274445	81.123634
389.271729	619.204407
425.297882	36.928883
425.308319	181.52861
443.311676	18.538645
443.324524	98.442078
461.328796	4249.126465
461.365204	29.762987
462.313965	49.756355
478.35675	63.017746
479.36911	15.501988
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428723
PEPMASS=491.375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=LTYIDYDAOHLHPU-TXPJPOOLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428723
SCANS=1320
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121.063225	460.205017
121.10009	3081.229492
123.080338	597.477356
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129.06781	1052.011841
131.083908	3714.612793
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163.110931	1660.751953
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165.127075	739.702454
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169.100571	2385.678467
171.116119	3890.558594
173.094894	653.97583
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177.089661	491.514832
177.126907	597.540833
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183.116226	3582.219971
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187.111374	990.437866
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189.089508	916.551086
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211.148834	6438.497559
213.164185	18003.939453
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219.138336	1679.590088
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225.164764	4910.621582
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227.181793	565.057861
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231.175858	5082.556152
233.15387	881.447876
235.149765	1561.150513
237.165024	1553.977783
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239.180954	2903.52002
241.160919	1429.029785
241.196487	2107.847168
243.139618	17543.423828
245.155792	5213.81543
247.171539	857.884705
249.16507	873.020935
251.180786	1971.763916
253.161713	3524.463623
253.197296	1530.677002
255.174316	590.022095
255.212738	1052.019165
257.156891	4827.026367
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259.171783	2054.244629
259.208923	835.916443
261.151337	632.505371
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265.162354	389.321838
265.196442	1105.929321
269.192535	678.184875
271.172272	4404.035645
273.187561	447.413239
277.197754	2420.262695
279.176758	845.661438
279.21286	841.737732
281.191101	627.612549
281.22879	706.965271
283.173706	403.69812
285.187561	1124.69751
291.213745	590.646484
293.193085	3468.004883
293.230377	1287.72937
295.209259	4751.675293
297.188446	1433.861084
297.259918	637.643433
299.203918	1410.214844
307.245972	39248.167969
311.203857	1216.929443
311.240387	946.09021
313.220123	1240.02124
317.229889	5944.407715
325.220581	658.418701
325.256683	39255.957031
335.241577	26335.25
343.267273	6632.971191
353.251953	138679.28125
353.275452	1913.017334
371.262604	68623.101562
389.272766	58522.746094
407.283081	8173.199219
437.343842	498.683441
455.355988	889.526917
491.376892	797.394348
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428724
PEPMASS=533.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428724
SCANS=1321
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109.100929	109.173531
117.067383	83.664703
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121.100952	122.5961
129.068878	198.023544
130.156769	518.241516
133.099487	507.517761
145.099716	657.104858
147.115997	605.51123
149.130905	243.457886
157.09996	98.850006
159.115341	688.984314
161.131042	422.659821
166.128143	68.89608
171.11496	288.639221
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173.131119	261.463776
185.133148	414.319672
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197.132492	987.472412
205.122177	354.394684
211.149887	238.851028
214.168518	110.867836
215.140808	256.000519
219.17514	51.456871
221.131226	113.867668
221.156006	65.450981
229.122482	73.774506
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241.164368	109.618629
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241.198822	163.901962
243.139862	1247.207275
245.155518	608.691528
251.181122	133.093155
255.176849	113.295105
255.212097	110.573631
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271.16983	328.901978
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371.262848	6000.755859
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389.271515	6574.104004
407.280884	1074.32666
532.388062	970.958191
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428725
PEPMASS=505.389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C31H52O5/c1-6-7-8-9-20(3)36-28(35)13-10-19(2)23-11-12-24-29-25(18-27(34)31(23,24)5)30(4)15-14-22(32)16-21(30)17-26(29)33/h19-26,29,32-33H,6-18H2,1-5H3/t19-,20?,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
INCHIAUX=XUHIURXLCKAUEG-XJESKGDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428725
SCANS=1322
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85.065216	1106.660034
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143.084198	3061.210449
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275.203613	455.92453
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279.17746	779.26886
281.190735	390.785217
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297.187378	948.624695
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335.241241	23934.210938
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371.262329	32450.148438
389.272583	22237.576172
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451.359802	8959.082031
469.369781	11273.025391
487.381531	1099.649414
505.38858	2246.489746
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428730
PEPMASS=547.435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-alpha-7-beta-12-keto_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OKCSFBSGXTYRRZ-JPESIHSISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428730
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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171.115616	5729.208008
173.095642	892.844849
173.13092	2500.297607
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175.147049	1547.062012
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181.09993	928.098389
181.121368	448.651245
183.115936	3956.856934
185.132416	4032.329102
187.110962	1195.431519
187.147858	2303.79126
189.090607	580.313843
189.12674	931.910767
191.106079	1890.281372
191.142532	334.400513
193.100555	384.889099
193.12236	1475.441406
195.116806	1770.360474
197.132187	11457.359375
199.148163	6574.468262
201.127319	484.685181
201.162994	1586.6427
203.107315	548.6427
203.143051	1098.050659
205.122025	2268.702393
207.117371	363.730621
207.137283	662.410278
209.132019	1517.838135
211.148483	4986.65918
213.126999	555.909363
213.164505	21471.539062
215.143402	2001.279297
217.122742	425.873657
217.158691	1012.290955
219.138824	784.599426
221.132523	921.740173
223.148941	1635.234253
225.128036	1280.968262
225.164627	4258.162598
227.143845	2402.568359
227.180161	925.248047
229.123657	648.028503
229.160263	1318.661621
231.138519	893.104431
231.175446	7247.683594
233.155167	522.609131
235.148743	1333.092163
237.164856	1496.582764
239.1436	697.733826
239.181259	2575.299805
241.160339	1094.395264
241.196869	1424.888306
243.139496	12910.50293
243.176895	454.06897
245.155289	4957.985352
249.168381	354.282104
251.180267	1362.86853
253.16095	1633.450439
253.197189	1694.490234
255.176193	824.987
255.214157	478.258057
257.155518	3490.599365
257.191467	441.489349
259.172516	1772.891968
259.207825	433.413788
265.198029	708.550354
267.175537	504.513275
269.191742	432.854279
271.171204	2756.079102
275.182373	625.932678
277.198639	2057.540039
279.178436	630.690918
279.212708	373.686859
281.194061	487.361359
283.173889	453.089783
285.183136	541.167358
291.211334	569.753967
293.193665	1860.990845
293.229431	1115.899902
295.209015	3060.486084
297.189972	947.111877
299.203217	1048.714111
307.24588	27081.287109
311.203644	1325.17749
311.24054	554.007202
313.219604	778.92688
317.230042	4186.630371
325.256714	20541.519531
335.24115	15760.328125
343.267822	4130.246582
353.251923	64775.65625
371.262268	22501.089844
389.272278	8346.768555
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428751
PEPMASS=447.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nor-3k, 7a-COOH_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O4/c1-16(2)18(4)32-25(31)13-17(3)21-7-8-22-26-23(10-12-28(21,22)6)27(5)11-9-20(29)14-19(27)15-24(26)30/h16-19,21-24,26,30H,7-15H2,1-6H3/t17-,18?,19?,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=OTNRNROEXLHXOL-MREKRANZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428751
SCANS=1355
57.069664	340.645996
71.082726	138.556595
71.085564	767.817017
85.101151	1563.271973
85.10524	87.334793
99.117126	368.223969
121.027557	117.671616
133.084167	30.966398
141.163223	279.110535
149.023026	10453.838867
167.033157	561.931152
177.113113	63.385143
195.110016	43.599495
447.39801	129.770676
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428755
PEPMASS=444.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nor-3k, 7a-COOH_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O4/c1-5-20-8-6-7-9-27(20)35-28(34)16-19(2)23-10-11-24-29-25(13-15-31(23,24)4)30(3)14-12-22(32)17-21(30)18-26(29)33/h6-9,19,21,23-26,29,33H,5,10-18H2,1-4H3/t19-,21?,23-,24+,25+,26-,29+,30+,31-/m1/s1
INCHIAUX=TYJNCEQEXRYZRQ-QFIZFYRQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428755
SCANS=1360
31.826578	20.0
44.747437	21.0
51.823025	25.0
82.294327	30.0
83.341286	22.0
106.433365	23.0
107.084793	65.0
116.05072	61.0
121.102188	145.0
121.729485	27.0
132.090927	33.0
135.080887	73.0
147.116837	230.946671
157.100998	60.0
159.115906	78.475204
160.350281	31.0
162.837402	24.0
163.149796	64.0
165.057053	51.0
169.705948	24.0
173.128967	241.253784
175.131622	72.0
177.12587	62.0
183.143036	107.0
189.730667	56.0
199.145432	99.029411
201.166031	53.0
209.130569	63.0
211.147293	25.0
211.287827	46.0
213.160736	52.0
217.156693	81.0
231.176559	137.0
241.160339	77.0
244.217651	37.0
246.64296	26.0
252.497559	21.0
253.195755	191.0
267.403839	21.0
281.198395	74.0
281.226288	331.741821
283.047943	83.0
295.243164	33.0
298.226074	37.0
299.099121	31.0
299.23703	474.0
299.397797	26.0
305.228333	118.0
305.247925	67.0
313.25412	95.79245
323.230011	45.0
323.240601	438.404327
324.252594	92.0
326.536102	21.0
337.21994	67.0
341.247162	257.71402
341.254333	334.336761
343.020935	48.0
345.024841	53.0
348.838196	27.0
350.136719	26.0
354.109955	69.0
355.552216	26.0
379.276367	69.0
379.303253	44.0
396.356201	23.0
444.034485	31.0
445.313721	212.0
463.322418	265.857788
497.812347	31.0
564.515503	24.0
576.989258	27.0
619.106812	21.0
624.904358	23.0
663.776062	23.0
675.726318	22.0
688.909302	23.0
714.965942	27.0
771.34082	24.0
838.695374	40.0
862.961304	25.0
983.855408	21.0
1001.658875	22.0
1037.306152	27.0
1097.207642	21.0
1100.635376	24.0
1154.592529	21.0
1179.067017	22.0
1187.358154	21.0
1190.069214	31.0
1196.0979	21.0
1205.781006	43.0
1225.281372	33.0
1236.576538	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428759
PEPMASS=447.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Nor-3k, 7a-COOH_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H42O5/c1-17(14-24(31)32-13-5-4-12-28)20-6-7-21-25-22(9-11-27(20,21)3)26(2)10-8-19(29)15-18(26)16-23(25)30/h4-5,17-18,20-23,25,28,30H,6-16H2,1-3H3/t17-,18?,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=WZKUWBCGDFBMGL-QZPSPBLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428759
SCANS=1365
75.047165	46.917507
93.070496	96.683586
133.101807	126.391693
135.116837	76.329102
141.069016	51.569366
173.129181	97.987312
281.232086	118.417076
297.220612	95.247475
341.250092	541.051514
413.328491	54.930199
448.252045	149.474182
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428763
PEPMASS=517.422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C33H56O4/c1-6-7-8-9-10-11-23(3)37-31(36)17-12-22(2)27-15-16-28-26-14-13-24-20-25(34)18-19-32(24,4)29(26)21-30(35)33(27,28)5/h22-24,26-30,35H,6-21H2,1-5H3/t22-,23?,24-,26+,27-,28+,29+,30+,32+,33-/m1/s1
INCHIAUX=WFKLZSBSXLOAAY-ACTSQIONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428763
SCANS=1369
60.082493	42.006359
105.073578	20.448208
120.09256	56.356995
133.101028	43.121033
140.073196	139.429993
147.081604	62.464649
159.120758	99.873077
190.062195	61.576954
199.154785	47.061085
203.150681	44.575691
213.175568	45.351723
337.27005	86.173157
355.280731	54.240047
387.196381	33.244823
394.295471	68.074684
422.323853	230.358902
440.319489	15.18396
440.335144	673.676147
446.261932	80.649277
458.345306	337.050842
516.425293	142.290436
516.438416	112.838356
517.217285	38.389904
517.301697	20.49955
517.382935	112.062599
517.421814	6800.447754
517.452148	40.138004
518.436584	123.565872
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428764
PEPMASS=460.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H48O4/c1-5-21-8-6-7-9-29(21)36-30(35)13-10-20(2)24-11-12-25-23-19-28(34)27-18-22(33)14-16-32(27,4)26(23)15-17-31(24,25)3/h6-9,20,22-28,33-34H,5,10-19H2,1-4H3/t20-,22-,23+,24-,25+,26+,27+,28-,31-,32-/m1/s1
INCHIAUX=AIAWQSLLVFBGHA-GLZSSMKPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428764
SCANS=1370
49.096344	11.289108
77.039078	84.476204
79.055519	92.198982
81.070595	260.326141
91.053284	161.416946
93.069649	266.513672
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105.06929	295.901581
107.08287	341.99118
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119.081192	90.13308
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123.115257	95.359795
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137.093262	66.075745
145.100174	149.891968
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149.131836	739.398621
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157.100601	98.458908
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161.096588	78.588905
161.122986	71.453316
161.132065	1707.217773
163.111389	410.199707
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175.111023	318.682953
175.149414	631.632935
177.128479	258.524292
177.164017	84.320213
185.128082	67.993423
185.134415	221.649994
187.114182	50.40284
187.15033	189.948441
189.13089	248.373825
189.165131	212.7966
191.142609	154.193039
191.151337	54.994915
197.134201	27.12002
201.167435	787.887268
203.146027	260.126282
203.182144	186.326172
205.125809	319.333344
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215.144623	98.258842
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217.162521	140.452026
217.202408	78.039383
219.145264	66.137779
225.168045	49.817757
227.182816	48.724953
229.164383	89.756729
229.19989	238.640732
231.176392	40.941246
231.182602	63.261524
239.184433	203.819229
241.201477	248.106033
243.177795	77.696686
243.186005	35.764175
243.213837	91.908035
243.219269	229.510086
245.160858	42.268501
253.202164	52.02906
255.22081	49.369736
257.194702	158.210342
257.232544	67.95533
265.202515	54.938503
271.178314	64.303886
279.215851	54.482704
281.196167	31.260357
285.193909	113.865417
297.191986	181.632645
297.227234	62.989838
297.263489	119.608223
299.207001	200.911331
311.209381	227.904175
311.281708	34.036083
313.227142	131.776733
321.265228	567.066284
325.217773	52.900501
325.224762	439.83374
337.217468	31.049191
339.27594	1062.748047
351.230408	99.763931
351.237701	109.6297
353.256958	101.598366
365.249298	92.778244
367.275421	35.589855
379.267975	433.691986
393.280121	68.990067
460.339905	42.580338
461.288177	125.909569
461.309753	202.072189
461.341705	2325.963135
462.350464	169.042847
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428766
PEPMASS=472.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_1,2,6-trihydroxyl-hexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O6/c1-19(7-10-28(35)36-18-21(33)6-4-5-15-31)23-8-9-24-22-17-27(34)26-16-20(32)11-13-30(26,3)25(22)12-14-29(23,24)2/h19-27,31-34H,4-18H2,1-3H3/t19-,20-,21?,22+,23-,24+,25+,26+,27-,29-,30-/m1/s1
INCHIAUX=UQGPIVBECQHJNW-GGKCFLFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428766
SCANS=1373
107.084412	73.163559
117.06955	80.862015
119.082275	92.029305
135.115311	83.510391
161.133118	90.615326
187.150635	61.16729
201.165833	164.791153
211.150253	92.568993
225.171631	125.003731
243.181412	65.343102
247.178757	58.644646
311.230011	68.372406
321.267273	394.779846
357.286896	95.091637
473.361938	256.151001
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428767
PEPMASS=453.934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b-dihydroxycholanic-acid_1,2,6-trihydroxyl-hexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O6/c1-19(7-10-28(35)36-18-21(33)6-4-5-15-31)23-8-9-24-22-17-27(34)26-16-20(32)11-13-30(26,3)25(22)12-14-29(23,24)2/h19-27,31-34H,4-18H2,1-3H3/t19-,20-,21?,22+,23-,24+,25+,26+,27-,29-,30-/m1/s1
INCHIAUX=UQGPIVBECQHJNW-GGKCFLFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428767
SCANS=1374
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85.06543	312.021729
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101.058846	98.0
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107.083298	141.331772
109.099243	568.02002
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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322.27301	350.003815
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468.390656	100.0
469.33609	262.631439
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428779
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428779
SCANS=1390
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355.270142	570.256226
373.274414	210.0
425.345428	919.287659
425.463318	90.0
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478.386841	65.0
479.233124	66.0
479.321686	52.0
479.343872	87.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428781
PEPMASS=444.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PKOOQHJFABGGIK-SYXYATHASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428781
SCANS=1393
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428783
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428783
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OOTGKPBMTAJQAI-VTNMBQDNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428785
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427.322113	79.210678
445.33551	164.454773
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 7a, 12a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428788
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017428794
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BEGIN IONS
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END IONS

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BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017428800
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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389.272766	3091.375244
395.305664	118.005554
443.295288	345.920013
443.317902	16918.533203
443.345001	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428811
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428811
SCANS=1429
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275.184052	40.30962
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279.174347	115.305344
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283.208496	357.046936
287.202759	108.527603
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295.208923	396.078918
301.220398	158.188721
305.251038	100.154808
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313.220215	374.590363
317.230621	576.130859
325.221954	72.936821
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326.228394	55.753559
335.241302	4446.719727
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343.270325	127.564034
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389.272949	18633.875
391.490967	41.338078
451.359711	411.354065
469.367981	851.784485
487.378479	3530.209473
504.325317	76.704613
504.380707	125.794533
504.402863	859.863831
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428814
PEPMASS=473.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_2-decanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=HQAXAWYRFOQZJJ-PTXXNOLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428814
SCANS=1434
58.063522	52.02507
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185.12796	87.559578
200.151047	49.665833
211.145493	42.468475
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229.15657	37.490009
230.161591	32.561783
244.181824	44.112736
250.17009	64.371307
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428.322266	454.900482
429.321136	7121.669434
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431.354492	27.921282
474.354095	123.184845
474.377441	16350.078125
475.003906	24.685436
475.276917	40.71347
475.354889	138.460983
475.361969	75.559227
475.454926	21.360472
476.32962	15.256202
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428817
PEPMASS=493.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LQNDAYMJWPEMAT-YMZDVACHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428817
SCANS=1438
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367.267853	315.849701
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417.282471	389.650238
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475.318756	3525.668457
493.330048	30990.595703
510.355682	22843.583984
511.33847	593.862183
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428820
PEPMASS=505.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GZRIIPJAJQRIBI-BFUDLJCFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428820
SCANS=1442
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487.309235	157.687256
487.340759	2614.112061
505.349396	1390.341797
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428822
PEPMASS=459.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=IWPVSUXBRVFHEP-KGTGYXECSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428822
SCANS=1445
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428834
SCANS=1459
81.071716	99.398773
85.067879	94.647675
86.099396	84.601227
103.12854	110.383865
105.074646	96.337418
133.103363	67.434715
147.120392	127.350906
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195.121872	129.839615
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257.165955	130.290955
263.195862	55.160389
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339.253052	100.278992
349.231445	268.101593
349.243408	42.398777
367.242096	238.854736
385.254395	52.761612
452.299194	78.857063
470.307251	2919.045654
515.33667	177.979767
515.367188	28459.933594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428835
PEPMASS=473.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k, 12k_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H44O5/c1-5-6-7-14-34-27(33)11-8-18(2)21-9-10-22-20-16-25(31)24-15-19(30)12-13-28(24,3)23(20)17-26(32)29(21,22)4/h18,20-24H,5-17H2,1-4H3/t18-,20+,21-,22+,23+,24+,28-,29-/m1/s1
INCHIAUX=ZEADPMGJIAGOIV-LVLAPQAUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428835
SCANS=1460
29.321909	98.0
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211.125565	81.0
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291.207062	94.0
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301.208893	58.0
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331.222198	240.591843
339.245575	1841.61438
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349.243469	156.0
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366.259033	75.0
367.24472	4388.177734
368.251434	207.0
384.270081	183.0
385.244293	236.669571
385.255157	2334.131348
393.234192	76.0
402.283356	301.470581
406.24942	111.0
451.345459	125.0
473.319611	4913.454102
474.306641	77.0
474.319763	334.229248
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428839
PEPMASS=433.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H44O4/c1-18(16-25(30)31-15-5-4-14-28)22-8-9-23-21-7-6-19-17-20(29)10-12-26(19,2)24(21)11-13-27(22,23)3/h4-5,18-24,28-29H,6-17H2,1-3H3/t18-,19?,20-,21+,22-,23+,24+,26+,27-/m1/s1
INCHIAUX=VUODZOQOGUXJRS-SJICRAKFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428839
SCANS=1466
57.071156	378.129639
71.085602	5814.611816
85.101341	9518.793945
99.117935	539.245361
121.031723	746.537415
127.150726	1329.294922
141.165024	973.006714
149.023895	49596.398438
149.037018	53.32045
167.034225	1354.046021
293.181	311.619812
307.193756	184.318848
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428843
PEPMASS=479.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic-acid_1,2,6-trihydroxyl-hexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O5/c1-19(16-27(33)34-15-5-4-6-22(32)18-30)24-9-10-25-23-8-7-20-17-21(31)11-13-28(20,2)26(23)12-14-29(24,25)3/h19-26,30-32H,4-18H2,1-3H3/t19-,20?,21-,22?,23+,24-,25+,26+,28+,29-/m1/s1
INCHIAUX=PFUIRFFTHNUFKZ-ATVLMQMUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428843
SCANS=1471
79.053268	96.586723
81.069923	1073.811523
93.07074	201.728714
95.086266	423.049652
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109.102905	462.426147
111.083488	84.762001
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121.102623	821.301697
123.118942	286.387268
135.117844	717.03241
137.099579	53.2952
137.13382	177.346878
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149.13298	541.795471
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159.116974	213.690079
161.13121	147.12912
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173.131638	156.579361
175.140106	130.717682
175.148453	231.614319
177.159622	53.58672
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185.132629	100.125435
189.161392	183.552002
191.142639	112.132828
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199.146393	811.362793
201.162048	136.048004
203.17775	151.924377
205.156937	131.071915
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213.161026	295.671509
215.178558	356.111481
223.168793	218.040649
227.176392	340.590637
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241.192963	111.280487
243.211334	73.151405
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249.182266	194.201767
254.205139	68.059036
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285.260132	1806.108032
299.270538	130.987122
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309.261597	3402.603516
327.272675	3348.043213
327.29126	136.550659
345.283661	2368.377441
345.304291	66.11808
346.291168	213.461288
443.35321	1004.312927
461.360138	774.560669
461.378906	110.950157
480.303741	49.821041
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428844
PEPMASS=469.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_5-hexyn-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C#CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZZYHFDBRMVNLIF-SZXIMXQQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428844
SCANS=1472
31.886217	25.0
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469.38324	134.620407
469.388733	117.379593
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1045.710449	30.0
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1199.814087	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428845
PEPMASS=523.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_2,6-dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1c(O)cccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=OTVHQBVTMQWPBY-JHEKKCDVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428845
SCANS=1473
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539.331604	323.177551
540.335144	193.202225
541.341125	33.691612
541.381409	39.907181
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428848
PEPMASS=541.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k_2,3-pinanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC1CC2CC(C2(C)C)C1(C)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=FDUWFDBIIRTIQH-FFYOWHPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428848
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540.450256	235.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428851
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428853
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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SPECTRUMID=CCMSLIB00017428853
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403.251923	4193.814941
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428855
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CHARGE=1
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017428855
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428856
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00017428856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428856
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428858
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LIMGRUJLMXXSLS-UKQJZHNPSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428860
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428867
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017428867
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428868
SCANS=1507
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428869
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428869
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428870
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=MSVRGYOYISBGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428871
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165.069687	187.19574
166.134232	115.658386
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428872
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RIERSGULWXEJKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428872
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39.026707	42.748386
51.022758	118.849129
65.038475	760.099915
65.042419	55.252457
72.045197	85.465561
77.038971	348.556671
79.053871	134.011978
81.070572	179.366989
89.038063	236.909805
91.053825	369.153107
93.033699	781.783264
93.033913	208.832458
94.040909	1163.967041
98.997177	68.272575
107.046852	89.854172
109.065178	61.660465
111.042206	133.386673
121.026276	823.364929
121.030907	164.801086
121.038345	162.214172
125.015221	124.176727
153.134552	76.736938
154.121887	37.177204
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428873
PEPMASS=172.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428873
SCANS=1514
50.015984	240.034668
51.02253	140.560547
57.83448	26.478027
60.984344	317.540466
61.979019	1336.594604
71.928619	76.770996
72.938332	116.17041
75.010574	2452.505371
76.018486	24577.320312
77.02655	269.638306
84.984138	3116.333496
84.988701	114.179626
111.993065	53405.492188
112.989731	234.600586
130.003326	2823.049072
131.000122	80.322266
139.987549	4194.590332
157.998901	142.657715
228.151169	21.985352
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428874
PEPMASS=165.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(O)=O)cc1
INCHI=InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
INCHIAUX=LDYGRLNSOKABMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428874
SCANS=1515
25.317135	30.0
25.671852	23.0
27.034792	23.0
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31.30971	24.0
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42.032307	107.0
42.036144	86.0
44.012558	81.0
55.053379	61.0
65.039291	88.0
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77.038475	653.244202
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82.321747	24.0
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85.92514	25.0
91.053604	158.0
93.069328	33.0
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103.052124	421.0
103.056175	65.0
105.000221	42.0
105.068542	215.0
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111.355461	35.0
119.082451	162.0
121.026001	100.0
123.042397	42.0
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128.056946	75.0
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147.066544	84.0
148.001373	33.0
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150.021317	68.0
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152.26796	26.0
165.065048	54.0
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224.130768	24.0
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271.065674	23.0
281.84668	27.0
285.165924	34.0
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341.452301	23.0
355.693756	25.0
457.36731	25.0
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498.443604	23.0
523.392761	27.0
554.383728	46.0
590.913086	28.0
607.413452	32.0
609.962219	24.0
652.622131	31.0
656.006714	26.0
661.755981	24.0
667.670593	34.0
668.736694	30.0
672.779419	27.0
687.741272	38.0
726.282532	24.0
787.899414	24.0
804.854797	25.0
806.025208	27.0
806.128845	25.0
813.453613	25.0
819.514648	28.0
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917.660339	34.0
922.832153	25.0
924.106445	30.0
974.053162	32.0
996.393372	25.0
1012.119995	46.0
1030.565308	27.0
1035.366211	26.0
1063.919434	24.0
1139.553223	33.0
1164.675781	25.0
1165.938843	25.0
1173.574951	25.0
1220.908325	25.0
1247.649536	24.0
1269.106934	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428875
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(O)=O
INCHI=InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=RIERSGULWXEJKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428875
SCANS=1516
37.009457	43.368179
39.0242	294.031708
39.026264	129.511459
39.03064	25.359486
41.040901	78.644402
53.040344	66.129944
55.01984	49.662724
65.041458	1042.32959
66.049469	63.239159
72.046097	102.284775
72.987839	40.957874
77.040115	60.540569
77.041809	227.233231
79.058182	123.975929
81.073433	96.713409
89.041786	124.590263
91.057175	399.030975
93.032669	65.090576
93.035507	1041.945068
94.043846	1226.275513
107.049728	210.542191
109.013016	29.027727
109.066299	115.087372
121.029167	1150.591187
121.04023	58.033249
153.015198	46.273495
153.142929	70.944839
154.125854	57.398598
154.137177	88.092728
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428876
PEPMASS=165.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(O)=O)cc1
INCHI=InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
INCHIAUX=LDYGRLNSOKABMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428876
SCANS=1517
23.175133	23.0
27.178165	21.0
29.837339	27.0
37.009857	63.0
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41.041531	114.0
42.035946	231.0
43.01862	127.0
45.611511	23.0
53.040634	146.0
55.057659	57.0
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62.017879	129.0
65.041527	76.0
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83.062698	82.0
84.958214	42.0
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120.082321	84.0
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383.30835	21.0
415.489746	25.0
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1024.268799	23.0
1035.261963	30.0
1159.716064	22.0
1246.022461	21.0
1246.579712	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428877
PEPMASS=167.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(O)=O)c(C)c1
INCHI=InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MSVRGYOYISBGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428877
SCANS=1518
20.070513	27.0
35.477493	28.0
38.011887	75.0
45.406002	27.0
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107.050293	1206.733887
120.046349	118.0
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121.067253	155.0
123.081108	163.0
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309.793518	29.0
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863.839539	21.0
894.661194	21.0
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1155.900269	35.0
1171.591797	22.0
1195.72998	27.0
1267.302002	33.0
1295.894409	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428879
PEPMASS=141.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(cc1C)C(O)=O
INCHI=InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
INCHIAUX=PXRXGHUTKHXUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428879
SCANS=1520
54.03619	860.583557
55.935131	186.748611
66.034317	224.491272
78.036583	3611.396484
107.061768	63286.660156
123.056595	2063.576904
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428880
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-phenylacetic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428880
SCANS=1521
39.023636	109.502403
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121.03054	680.052856
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428881
PEPMASS=265.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=CC(C(C)=C1)(O)C(CC1=O)(C)C)=C/C(O)=O
INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5?,10-7-
INCHIAUX=JLIDBLDQVAYHNE-NMVVBPQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428881
SCANS=1522
43.054298	322.515259
71.085213	546.970276
93.070534	101.137375
95.087837	153.112213
107.049065	763.325073
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428886
PEPMASS=195.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxy-3-methoxycinnamic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=CC(O)=O)ccc1O
INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
INCHIAUX=KSEBMYQBYZTDHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428886
SCANS=1528
38.001793	59.0
39.023731	58.0
41.012817	71.0
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50.013973	69.0
51.007622	94.0
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58.065048	1013.66925
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428887
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COLLISION_ENERGY=N/A
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INCHIAUX=MSVRGYOYISBGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428887
SCANS=1529
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428888
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RIERSGULWXEJKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428888
SCANS=1530
39.023041	438.833038
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107.048325	191.996384
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428889
PEPMASS=172.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428889
SCANS=1531
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428890
PEPMASS=141.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(cc1C)C(O)=O
INCHI=InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
INCHIAUX=PXRXGHUTKHXUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428890
SCANS=1532
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428891
PEPMASS=265.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JLIDBLDQVAYHNE-NMVVBPQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428891
SCANS=1533
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107.088074	117.473244
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428894
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid_2-hydroxy-nicotinic-acid_3a-7,12-diketo-cholanic-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=FVZDACTVTPYSJP-WUKUGAMXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428894
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428895
PEPMASS=503.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-dimethylbutyric-acid_3a-7,12-diketo-cholanic-acid [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=SAMOACGBXUCLFF-ITGRJFCVSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017428895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428895
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428896
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MSVRGYOYISBGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428896
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232.174133	24.0
253.199051	29.0
273.892761	25.0
275.701843	26.0
291.619232	31.0
296.757324	39.0
299.49173	27.0
314.698059	24.0
321.908386	27.0
347.443085	26.0
347.816528	25.0
359.739532	31.0
385.325775	33.0
406.913879	25.0
416.293365	29.0
433.581665	29.0
457.722931	28.0
462.739197	30.0
472.135345	34.0
510.698425	31.0
514.737671	28.0
526.577271	34.0
556.806396	27.0
566.62323	33.0
580.781555	29.0
587.449097	31.0
616.54364	25.0
640.829285	25.0
647.332275	25.0
675.18396	29.0
688.17218	26.0
737.120789	24.0
747.985291	25.0
819.582947	35.0
821.349426	25.0
823.692627	31.0
832.23877	25.0
865.777588	25.0
890.363464	32.0
891.938904	25.0
982.202637	27.0
1045.85791	25.0
1055.16687	48.0
1071.32019	27.0
1103.424561	27.0
1107.272217	29.0
1107.344482	25.0
1125.942505	27.0
1129.981812	30.0
1204.535645	26.0
1249.577393	27.0
1274.723267	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428897
PEPMASS=616.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1-(tert-butoxycarbonyl)piperdine-3-carboxylic-acid_3a-7,12-diketo-cholanic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](OC(=O)C5CCCN(C(=O)OC(C)(C)C)C5)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C35H53NO8/c1-20(9-12-29(39)40)24-10-11-25-30-26(18-28(38)35(24,25)6)34(5)14-13-23(16-22(34)17-27(30)37)43-31(41)21-8-7-15-36(19-21)32(42)44-33(2,3)4/h20-26,30H,7-19H2,1-6H3,(H,39,40)/t20-,21?,22+,23-,24-,25+,26+,30+,34+,35-/m1/s1
INCHIAUX=AYEPDMAPIUJPEH-PHQRTGGBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428897
SCANS=1539
197.091873	78.665436
557.327881	86.697227
616.397766	1914.683594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428898
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(O)=O
INCHI=InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=RIERSGULWXEJKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428898
SCANS=1540
38.01445	31.480942
39.0215	29.746601
39.022823	326.643402
51.023094	68.951561
51.994366	25.981771
55.017456	47.475445
59.012203	58.342335
63.023163	63.973984
65.037979	920.678223
66.932816	29.703077
68.996056	32.225044
71.06012	36.074593
72.043678	242.710251
72.936478	35.344971
72.983498	45.952965
77.037674	155.131104
79.054153	133.225891
81.070061	145.323914
89.038605	121.337181
91.049217	30.216427
91.054489	393.753479
91.056259	52.350815
93.033875	941.871277
93.072823	20.338758
94.038162	55.899364
94.044708	99.240547
96.054367	36.536083
99.001991	83.21946
107.05201	179.338608
109.06675	29.403507
121.026855	60.420128
121.030998	1117.620361
124.088799	18.871477
125.015625	61.930931
125.019722	151.569107
152.022812	34.002434
152.06398	41.760918
153.012421	27.476227
153.056244	39.833721
153.138351	55.003155
154.121445	111.945511
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428899
PEPMASS=523.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-toluic-acid_3a-7,12-diketo-cholanic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)[C@@H]4[C@@H]3CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1
INCHI=InChI=1S/C32H42O6/c1-18-5-8-20(9-6-18)30(37)38-22-13-14-31(3)21(15-22)16-26(33)29-24-11-10-23(19(2)7-12-28(35)36)32(24,4)27(34)17-25(29)31/h5-6,8-9,19,21-25,29H,7,10-17H2,1-4H3,(H,35,36)/t19-,21+,22-,23-,24+,25+,29+,31+,32-/m1/s1
INCHIAUX=ZKDRSXAFFBUHCM-OTQRZKJYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428899
SCANS=1541
20.101727	22.0
24.467344	24.0
32.746151	35.0
34.310909	46.0
63.904236	29.0
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66.218513	21.0
67.305252	27.0
74.050499	56.0
76.498726	20.0
96.25177	35.0
121.628914	21.0
122.989555	33.0
123.590981	24.0
154.706085	36.0
192.002426	58.0
205.015167	67.0
207.030762	100.0
207.037552	95.0
223.062561	94.0
245.165207	25.0
250.102905	21.0
250.985352	24.0
274.529999	36.0
281.044037	86.0
281.052765	150.0
282.710602	23.0
283.06076	54.0
283.205231	88.0
320.818817	22.0
326.732666	21.0
329.288025	44.0
353.251129	54.0
360.140106	25.0
403.345367	25.0
407.393646	21.0
409.199829	26.0
417.046539	54.0
423.255005	2196.632324
423.278381	103.0
424.249573	176.0
429.098358	46.0
429.926453	27.0
504.341461	77.0
516.67804	31.0
523.254639	93.0
523.302917	9909.535156
523.330505	108.0
523.703491	43.0
523.829956	42.0
524.204895	80.0
524.518921	31.0
524.622864	30.0
528.054504	38.0
528.836975	29.0
615.801514	24.0
617.742249	25.0
632.496704	35.0
645.272949	29.0
653.060974	50.0
693.306519	21.0
736.713684	21.0
746.375244	30.0
778.650879	22.0
812.176086	23.0
826.907104	23.0
947.569153	33.0
1169.679199	25.0
1271.762451	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428900
PEPMASS=172.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428900
SCANS=1542
37.006985	69.867195
50.014366	451.797119
50.014824	102.578888
53.001045	70.202423
60.982689	136.356659
61.979008	1345.267212
65.001083	206.425171
66.033386	195.810532
71.930618	68.623108
72.936226	187.089294
75.010017	2707.68457
76.017868	30090.472656
76.026947	105.19352
78.032967	57.534245
84.983459	3755.664062
89.940834	56.457653
94.02932	376.64386
111.915878	15.504312
111.927475	26.989031
111.93306	40.001804
111.94474	64.293404
111.979858	43.321095
111.987923	90.571365
111.997635	72647.617188
112.005753	114.411575
112.814697	24.230797
112.993698	120.282562
130.007446	5059.211426
131.013977	97.367271
139.991577	5177.150879
158.000732	145.903122
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428901
PEPMASS=609.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid_glycolic-acid_3a-7,12-diketo-cholanic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(=O)OCC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)[C@@H]4[C@@H]3CC(=O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]43)C2)cc1
INCHI=InChI=1S/C36H48O8/c1-21-5-8-23(9-6-21)10-14-32(41)43-20-33(42)44-25-15-16-35(3)24(17-25)18-29(37)34-27-12-11-26(22(2)7-13-31(39)40)36(27,4)30(38)19-28(34)35/h5-6,8-9,22,24-28,34H,7,10-20H2,1-4H3,(H,39,40)/t22-,24+,25-,26-,27+,28+,34+,35+,36-/m1/s1
INCHIAUX=GUAWYUPQPPNBLJ-DDLJEUSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428901
SCANS=1543
83.010399	61.467075
135.115845	56.587547
179.10231	289.323334
194.124893	656.965149
225.089172	589.102966
240.115494	317.506622
284.108978	68.146591
285.116241	144.08049
339.166473	50.227127
341.176483	51.762138
367.196686	81.749817
396.234924	211.465683
519.185791	178.875336
631.283875	66.093781
631.312012	4677.009277
631.333557	103.251534
631.364319	38.342903
631.410278	29.552151
631.504272	31.574833
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428904
PEPMASS=165.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(O)=O)cc1
INCHI=InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
INCHIAUX=LDYGRLNSOKABMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428904
SCANS=1547
51.022461	103.500587
77.038338	1438.928345
79.05304	364.497864
81.070358	76.078232
83.059258	104.104965
84.958992	129.0
91.054039	404.023254
95.049034	78.0
95.06134	108.107063
100.956123	50.708817
103.055542	275.957703
105.07209	791.630127
107.051773	128.606476
117.072296	73.288818
120.058975	71.997635
120.105583	128.762939
133.068619	95.575279
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428905
PEPMASS=141.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(cc1C)C(O)=O
INCHI=InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
INCHIAUX=PXRXGHUTKHXUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428905
SCANS=1548
39.022827	199.310333
41.038486	108.56739
42.033222	595.391541
54.033096	372.573669
55.934361	64.369904
56.04903	481.410645
56.942699	153.821304
66.0354	233.03447
72.08046	224.316605
80.036888	302.094055
83.02388	76.536049
123.058029	20726.792969
124.056358	89.984329
142.135147	250.479614
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428906
PEPMASS=171.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-decenoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(=O)CCCCCCCC=C
INCHI=InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2H,1,3-9H2,(H,11,12)
INCHIAUX=KHAVLLBUVKBTBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428906
SCANS=1549
21.519373	33.0
24.122049	33.0
29.038399	98.0
31.988346	60.0
31.992252	90.0
36.264862	25.0
38.015156	63.0
38.713684	27.0
39.022411	755.0
39.025295	188.0
39.156349	28.0
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40.911137	88.0
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41.038231	949.113586
42.832798	31.0
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53.001293	65.0
55.016312	59.0
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59.989094	739.0
60.96677	31.0
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72.081207	104.0
73.028633	364.907959
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217.874832	47.0
226.542099	51.0
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244.416473	37.0
299.674469	32.0
306.868927	35.0
331.885712	26.0
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366.162292	25.0
395.072052	30.0
403.474152	27.0
403.761566	25.0
405.25177	35.0
412.99057	25.0
415.822449	27.0
427.385376	27.0
428.236328	43.0
435.601379	25.0
435.628174	31.0
458.838104	25.0
482.958527	38.0
523.29718	27.0
529.958496	31.0
543.794006	31.0
563.091675	41.0
594.888367	26.0
673.549316	34.0
678.091858	27.0
813.593994	37.0
993.521423	27.0
1072.693115	31.0
1178.214966	27.0
1192.59082	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428907
PEPMASS=265.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=abscisic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=CC(C(C)=C1)(O)C(CC1=O)(C)C)=C/C(O)=O
INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5?,10-7-
INCHIAUX=JLIDBLDQVAYHNE-NMVVBPQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428907
SCANS=1550
20.682461	29.0
21.173098	23.0
22.322876	39.0
25.288866	25.0
34.15807	22.0
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44.51844	27.0
46.897678	34.0
57.921867	22.0
63.704079	35.0
63.995792	22.0
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78.322563	31.0
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105.384018	23.0
107.048569	60.0
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134.704391	23.0
138.086304	37.0
140.112228	26.0
149.023514	178.561218
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232.513443	24.0
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244.694839	23.0
247.546158	24.0
248.136429	48.0
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321.911896	26.0
331.19928	42.0
353.651642	31.0
366.628754	23.0
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375.372406	25.0
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414.896454	33.0
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442.690277	28.0
448.135315	27.0
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459.353546	24.0
473.989105	37.0
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491.315704	27.0
540.388062	23.0
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558.978699	25.0
564.647522	29.0
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618.960571	23.0
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632.297119	23.0
636.434814	43.0
645.918762	23.0
713.603333	53.0
736.099792	31.0
763.507446	25.0
777.735962	23.0
790.106018	24.0
797.285645	26.0
801.46991	29.0
822.620422	36.0
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870.006775	24.0
872.697998	37.0
896.462585	27.0
902.256836	23.0
906.845215	25.0
908.776001	24.0
926.72345	23.0
1023.033569	27.0
1040.008789	23.0
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1100.57605	29.0
1114.389404	25.0
1116.112549	29.0
1162.060059	23.0
1191.25	23.0
1201.915405	31.0
1223.954834	23.0
1232.045288	24.0
1237.766113	26.0
1250.412476	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428909
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(O)=O)c(C)c1
INCHI=InChI=1S/C9H10O3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
INCHIAUX=MSVRGYOYISBGTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428909
SCANS=1552
39.023235	151.631638
50.015266	163.054611
51.022968	474.18335
53.039448	47.577412
62.014412	71.850517
63.022121	529.127808
64.030304	770.290344
67.93325	50.032032
70.065353	95.877213
77.038277	5144.086914
79.055664	611.940125
80.944557	40.010677
81.033073	144.305145
83.929848	106.422592
91.05455	1067.332275
92.026001	3389.430908
93.069748	87.657494
95.048691	85.946617
107.049103	1812.989502
108.056801	2486.391602
124.084923	167.594269
125.05835	140.282944
135.043167	6508.338379
135.053192	176.845184
167.069244	257.908417
168.150772	57.941277
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428910
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxy-2-methylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1c(O)cccc1C(O)=O
INCHI=InChI=1S/C8H8O3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=RIERSGULWXEJKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428910
SCANS=1553
39.0229	810.934082
65.037895	1942.300903
71.012856	85.550529
77.037651	503.310425
81.068962	339.862427
91.055069	802.531067
93.033936	2638.650879
107.047516	208.928787
111.04319	234.116379
121.027916	5570.691895
121.034111	176.786575
125.013664	89.771263
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428911
PEPMASS=172.015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-chloro-6-methyl-nicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C(O)=O)c(Cl)n1
INCHI=InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
INCHIAUX=ACQXHCHKMFYDPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428911
SCANS=1554
44.012615	66.730637
50.014957	316.092316
60.983521	208.240402
61.979763	889.481506
75.009819	2424.4104
75.016846	70.546127
76.017906	22542.880859
84.983589	2890.437988
89.938751	102.394615
90.902489	40.35421
94.028732	134.704376
111.994614	59564.84375
112.00515	33.468685
112.991249	100.137123
130.004944	2904.765137
139.988922	4832.056152
139.99498	142.68956
157.99971	406.156342
172.016525	55.807137
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428912
PEPMASS=165.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3(p-tolyl)propionic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(CCC(O)=O)cc1
INCHI=InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
INCHIAUX=LDYGRLNSOKABMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428912
SCANS=1555
42.033142	174.725494
43.017204	169.695328
43.029324	123.506783
50.014801	68.980392
51.023521	196.350021
65.039299	171.541473
67.055191	108.541481
77.038559	991.248291
77.041611	90.093513
79.054329	300.737549
81.070122	66.443436
83.059891	216.656113
91.053154	635.111328
94.064819	85.482651
95.085281	75.482651
96.055161	363.230774
101.954208	74.256409
102.969627	162.239822
103.055283	381.623474
105.069458	1112.94458
123.043602	89.852188
123.079475	244.342392
124.087723	168.972855
125.070953	45.64555
129.960983	83.645554
130.975388	85.975868
133.065948	244.055817
164.113297	138.193069
166.131241	177.89592
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428914
PEPMASS=141.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=1,5-dimethyl-1H-pyrazole-3-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cn1nc(cc1C)C(O)=O
INCHI=InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
INCHIAUX=PXRXGHUTKHXUGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428914
SCANS=1557
26.135374	31.0
29.01358	50.0
30.034317	123.0
31.991295	60.0
32.291683	65.0
35.266621	142.0
37.007938	66.0
38.667789	39.0
38.919754	46.0
39.009678	94.0
39.022465	872.718018
39.02433	103.28196
41.037064	151.0
41.038681	225.0
41.042011	80.0
42.019943	81.0
42.033516	2719.0
42.041054	38.0
42.101212	34.0
42.511944	39.0
42.752888	41.0
44.798679	39.0
48.306114	43.0
51.023258	50.0
52.018703	174.0
52.028965	71.0
53.012154	114.0
53.026474	303.0
53.509003	55.0
54.03334	4472.913574
54.037903	100.0
55.028828	80.0
55.04129	622.0
55.932899	99.0
55.934868	186.0
55.93721	52.0
56.048664	1266.33728
56.249058	34.0
56.94141	245.255661
57.045135	107.0
65.037956	51.0
66.033417	789.0
66.03801	79.0
67.042458	196.0
67.052956	111.0
67.674896	45.0
67.988571	128.0
72.081017	288.0
72.938187	67.0
73.076454	77.0
80.035843	1221.589233
82.026718	225.0
82.029396	89.0
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83.023766	90.0
83.02562	150.0
83.059395	53.0
84.02887	79.0
84.055099	98.0
85.077675	79.0
87.090714	138.0
93.044235	224.154861
98.035896	54.0
100.895317	67.0
116.353233	100.0
122.242111	39.0
122.730217	41.0
122.834076	43.0
122.921806	69.0
122.971893	52.0
122.976273	33.0
123.011642	61.0
123.020042	62.0
123.033173	33.0
123.037552	33.0
123.0429	117.0
123.054924	84549.414062
123.06929	43.0
123.080238	121.0
123.241196	33.0
123.318977	44.0
123.349182	56.0
123.393486	33.0
123.698364	35.0
123.785065	34.0
123.898163	40.0
124.042068	43.0
124.066246	103.0
124.269638	42.0
124.446785	34.0
124.735321	45.0
138.344986	35.0
141.064758	380.0
142.133408	1157.189697
167.185532	32.0
387.78775	48.0
450.12381	35.0
564.204529	32.0
637.316345	37.0
645.650513	46.0
671.913757	35.0
713.553345	48.0
796.881836	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428915
PEPMASS=257.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=palmitic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428915
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428915
SCANS=1558
69.070511	80.958626
256.264496	141.179398
256.301208	4502.071289
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428916
PEPMASS=341.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=behenic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
INCHIAUX=UKMSUNONTOPOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428916
SCANS=1559
29.666687	15.729057
41.039066	29.790897
43.054005	54.227627
55.017773	18.561354
55.053917	144.973404
55.056095	17.298067
57.032608	23.878355
57.069839	313.95636
57.070229	58.882637
67.053932	89.94207
69.067642	23.336397
69.06987	318.767395
71.085266	433.374786
71.087265	63.847614
73.064888	24.711014
75.043465	39.059498
79.054893	79.047745
81.069237	301.097992
81.071518	35.317383
83.04911	71.678009
83.085373	521.513733
83.087883	17.230873
85.064949	47.115913
85.100914	690.47467
87.0439	41.331486
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101.060944	121.371933
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103.076859	477.886353
107.087212	36.909275
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109.10331	432.168823
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111.086525	49.402779
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135.11821	236.741501
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143.107437	48.327496
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153.127472	145.478531
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155.178329	16.294434
157.122757	63.464546
159.137497	128.411331
163.147797	237.484146
163.150208	20.611132
165.163437	56.934113
167.141876	138.578598
167.179031	25.799728
171.138245	50.580173
173.151962	102.264755
177.162994	144.065643
181.152359	18.303635
181.158005	170.704971
181.16333	16.277203
185.147339	27.489637
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187.168564	143.723129
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199.164322	18.522886
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205.194229	31.91889
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243.228638	20.238695
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247.241013	126.190758
247.246155	26.795671
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265.253784	115.216736
283.259644	18.297331
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284.270325	23.43051
285.268585	16.412556
285.281158	2691.720947
286.289825	79.080841
303.292511	31.043163
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428917
PEPMASS=341.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=behenic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
INCHIAUX=UKMSUNONTOPOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428917
SCANS=1560
39.024632	16.733364
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85.102364	762.661926
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100.013596	16.503271
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101.095268	34.942909
103.075851	731.16272
103.078667	39.674713
105.071182	24.441246
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111.115379	97.606987
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125.093063	52.568443
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125.099335	57.141663
125.1334	86.720932
127.148361	30.699327
129.088989	21.058367
129.091797	114.839386
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139.145874	32.413872
141.127716	15.435076
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143.106934	70.568863
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149.132736	412.460938
151.147934	90.080452
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153.126541	383.351135
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157.123062	44.063168
159.137009	204.606277
163.146927	242.800949
163.152405	65.714783
167.137024	29.210531
167.142105	269.375305
171.138611	58.249271
173.152573	199.733459
177.162857	234.17836
179.178955	27.572186
181.157028	194.974075
185.152161	71.405052
187.167908	224.436539
191.174774	17.699568
191.180313	106.774193
195.173355	129.172485
199.168823	39.070652
201.184128	217.237381
205.195114	33.040894
209.184265	16.389099
209.18895	75.372925
213.185577	43.229282
215.197556	13.234577
215.199692	245.755234
223.20491	61.618244
223.210541	20.004673
229.212784	18.758612
229.21727	114.638474
237.219025	24.786287
241.216629	14.490056
243.234406	83.086754
247.238998	44.975239
247.243668	165.359604
249.261017	37.815819
251.235748	27.968575
265.250305	26.545538
265.256073	134.075516
283.261414	20.98316
283.270081	16.347662
285.282104	3245.125732
286.279785	38.328472
286.291656	20.940895
295.300964	13.557235
296.292023	13.106027
303.293152	21.405485
341.36676	25.614536
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428918
PEPMASS=701.583
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=eicosanoic-acid_3a, 7a, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2CC(=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]12
INCHI=InChI=1S/C44H76O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)50-34-27-28-43(3)33(29-34)30-38(45)42-36-25-24-35(32(2)23-26-40(47)48)44(36,4)39(46)31-37(42)43/h32-38,42,45H,5-31H2,1-4H3,(H,47,48)/t32-,33+,34-,35-,36+,37+,38-,42+,43+,44-/m1/s1
INCHIAUX=YPJSBOANLKIYBD-WVLLDPSVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428918
SCANS=1561
89.061722	43.389759
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183.215302	89.452011
221.144547	151.95256
265.173676	75.944061
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309.205322	26.209274
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353.22998	71.217209
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503.324493	185.802383
641.502075	61.645481
684.525635	33.769592
685.528748	492.681366
701.500549	110.383675
702.556213	1536.307373
702.6026	67.317009
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428919
PEPMASS=369.366
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetracosanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428919
SCANS=1562
37.611752	47.0
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220.219604	65.0
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233.235397	257.0
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243.218567	282.0
245.233276	80.5
247.25148	97.0
257.235016	115.846535
261.267761	66.0
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273.261993	100.0
273.270142	101.0
286.274384	44.0
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338.695007	32.0
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340.089172	37.0
341.3349	51.0
368.25766	34.0
369.312714	198.0
369.366821	1185.53186
369.381317	50.0
370.376862	174.0
370.430695	84.0
423.523834	38.0
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575.474609	31.0
614.462952	34.0
672.426941	37.0
675.872681	31.0
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1088.876953	34.0
1095.267578	33.0
1096.561035	48.0
1175.787842	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428920
PEPMASS=279.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=linolenic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC/C=C/C/C=C/C/C=C/CCCCCCCC(O)=O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3+,7-6+,10-9+
INCHIAUX=DTOSIQBPPRVQHS-IUQGRGSQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428920
SCANS=1563
26.701004	33.0
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31.454649	24.0
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400.181458	21.0
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488.76889	20.0
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594.969849	30.0
597.620178	41.0
602.439575	21.0
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613.509155	23.0
662.055542	24.0
700.785339	23.0
725.750916	30.0
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810.715149	23.0
832.77417	25.0
862.230957	27.0
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898.331604	25.0
903.293823	21.0
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937.838501	20.0
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954.5578	21.0
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1252.072144	23.0
1259.922119	22.0
1266.19873	31.0
1295.023193	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428922
PEPMASS=266.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=phathalic-anhydride_L-valine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=CC=C1C(N[C@@H](C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H15NO5/c1-7(2)10(13(18)19)14-11(15)8-5-3-4-6-9(8)12(16)17/h3-7,10H,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m1/s1
INCHIAUX=FBMQFZMQMZRKQC-SNVBAGLBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428922
SCANS=1565
39.027004	78.755722
65.044174	156.476151
86.103569	33.367359
91.062775	1304.867798
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102.043724	101.444656
103.132187	135.008606
105.043556	100.978996
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220.095383	394.549042
221.079132	134.57634
248.094696	530.251465
249.074509	63.845413
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428923
PEPMASS=641.431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
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INCHIAUX=SRFLUVLZTIKMBH-HYQZVMCZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428923
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428923
SCANS=1566
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283.241791	1597.393066
295.179993	4003.45752
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641.019165	53.031963
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642.39563	138.885468
642.473022	36.059822
642.642029	37.069515
643.41925	34.345478
644.002014	14.366626
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428924
PEPMASS=499.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1O
INCHI=InChI=1S/C30H42O6/c1-16(28(35)36-20-5-6-21(17(2)31)25(33)15-20)22-7-8-23-27-24(10-12-30(22,23)4)29(3)11-9-19(32)13-18(29)14-26(27)34/h5-6,15-16,18-19,22-24,26-27,32-34H,7-14H2,1-4H3/t16-,18-,19+,22+,23-,24-,26+,27-,29-,30+/m0/s1
INCHIAUX=SUKGQSLXYZWGDE-HLSRHMSNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428924
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808.163208	23.0
838.099915	29.0
852.967041	33.0
886.398132	23.0
896.411072	37.0
972.257507	23.0
973.77478	31.0
1023.335144	31.0
1095.792603	30.0
1158.388062	29.0
1232.436035	23.0
1236.724365	23.0
1281.709473	30.0
1298.112793	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428928
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428928
SCANS=1572
39.023117	567.881165
43.018284	7910.771484
43.02343	71.627487
50.015095	399.262177
51.023144	2607.827148
53.002415	83.730576
53.039299	669.427002
55.017723	219.379059
55.019588	77.749992
55.055958	89.89399
61.008709	68.212029
63.022614	305.570282
65.03862	592.686523
68.997055	3001.119141
70.939903	59.928349
71.929756	98.951187
72.936256	139.002731
77.038612	16073.532227
77.047806	42.458416
77.142929	83.727844
78.045082	120.825264
78.982635	77.690552
79.054169	2523.969727
81.034012	236.80809
89.038773	217.934204
93.033333	491.930542
96.056099	100.424049
105.04776	121.063065
107.048965	23308.072266
111.04454	880.656555
134.993164	151.054276
135.044113	8679.46875
153.055267	3248.682129
153.068008	80.194847
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428931
PEPMASS=342.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C23H38O4/c1-13(21(26)27-4)16-5-6-17-20-18(8-10-23(16,17)3)22(2)9-7-15(24)11-14(22)12-19(20)25/h13-20,24-25H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18-,19+,20-,22-,23+/m0/s1
INCHIAUX=ZZNGKESORWWLEQ-QPXYVCLHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428931
SCANS=1576
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68.996315	92.0
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106.553963	24.0
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135.017731	21.0
139.006699	30.0
148.013458	28.0
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155.085815	77.0
156.023514	24.0
171.023819	27.0
177.089554	83.0
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193.124741	40.0
194.30986	25.0
212.636795	27.0
226.074905	29.0
255.179825	29.0
257.402252	22.0
258.951141	21.0
295.786621	21.0
321.605469	29.0
332.539825	27.0
343.243713	72.0
343.263794	83.0
382.437988	25.0
395.396484	24.0
396.055969	22.0
397.028534	46.0
456.769531	21.0
458.363007	25.0
458.944092	29.0
462.939209	23.0
479.546539	40.0
510.569092	22.0
640.770081	31.0
646.231384	21.0
653.724915	36.0
704.235474	21.0
941.726746	21.0
1013.354248	25.0
1031.817871	25.0
1110.818848	23.0
1247.995605	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428932
PEPMASS=323.835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C23H38O4/c1-13(21(26)27-4)16-5-6-17-20-18(8-10-23(16,17)3)22(2)9-7-15(24)11-14(22)12-19(20)25/h13-20,24-25H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18-,19+,20-,22-,23+/m0/s1
INCHIAUX=ZZNGKESORWWLEQ-QPXYVCLHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428932
SCANS=1577
35.987309	87.0
64.040955	56.0
74.903732	88.0
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119.084145	246.582336
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123.116661	76.0
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145.102188	126.0
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159.117096	282.0
159.122299	80.0
160.087082	50.0
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169.102463	145.073685
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174.096848	63.0
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187.14415	86.0
187.153595	66.0
195.111145	66.0
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197.131256	54.0
197.136795	74.0
198.128555	65.0
199.144043	264.0
199.156204	119.0
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203.142105	167.0
207.137909	69.0
208.120316	88.0
209.136429	72.0
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215.182343	98.0
217.155518	313.0
219.172379	507.794525
225.162659	403.861328
227.188919	52.0
231.169525	64.0
231.177017	59.0
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240.132614	61.0
241.161163	100.0
243.171021	80.0
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247.170746	81.0
251.182785	69.0
253.159103	130.0
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255.175095	77.0
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255.214203	123.0
257.196503	60.0
263.199707	62.0
265.193146	92.0
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268.180756	324.207458
271.209381	223.323227
272.207428	73.0
279.210999	73.0
281.224335	152.0
287.198517	111.0
297.179718	58.0
298.259369	122.0
306.309448	90.0
307.24408	1176.265137
307.256897	163.273682
315.230347	74.0
315.261871	55.0
315.26886	113.0
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325.253052	3907.139893
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343.240051	62.0
343.253143	90.1129
343.264465	4936.161133
361.272797	1609.974609
361.324005	52.0
364.251923	82.0
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395.315552	207.0
396.224823	178.0
396.275726	155.300003
396.291626	75.0
397.213348	55.0
397.256531	210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428933
PEPMASS=379.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZZNGKESORWWLEQ-QPXYVCLHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428933
SCANS=1578
22.542107	20.0
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626.56604	21.0
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632.24939	21.0
639.347229	22.0
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703.531311	26.0
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783.290344	21.0
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993.980713	25.0
1059.196289	37.0
1114.574097	30.0
1124.530884	30.0
1154.502686	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428936
PEPMASS=476.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_(R)-(-)-methyl mandelate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
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INCHIAUX=CJEZWLOSUYARNZ-NARKKCCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428936
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618.90625	30.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428937
PEPMASS=490.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SSULHTJMNXLZHY-VDSMAZAZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428937
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END IONS

BEGIN IONS
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436.341949	62268.332031
436.763641	46.645386
437.301117	60.50935
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428941
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428950
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428952
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017428952
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428953
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017428958
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428959
PEPMASS=452.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid_kojic acid [M+H-2H2O]+
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428963
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017428963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428963
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017428965
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428966
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C
INCHI=InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
INCHIAUX=NLZUEZXRPGMBCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428966
SCANS=1618
23.430923	23.0
27.551266	25.0
27.867044	52.0
34.348507	27.0
59.050152	81.0
65.036583	94.0
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77.039032	75.0
86.989365	24.0
90.310318	31.0
92.056122	74.0
93.072601	157.0
105.070442	299.827026
107.050537	106.0
109.06591	56.0
119.048683	107.0
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122.897804	31.0
134.104401	33.0
136.360138	29.0
137.059235	159.0
145.100204	107.0
151.074493	50.0
165.092926	54.0
179.107605	183.0
193.125443	165.0
200.864166	23.0
221.119202	81.0
246.696304	31.0
299.418915	23.0
313.591034	25.0
389.123749	23.0
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407.582306	21.0
462.979553	33.0
480.2836	22.0
488.023132	24.0
492.341858	21.0
574.508789	21.0
585.582214	27.0
603.197144	25.0
660.612244	22.0
662.55365	27.0
697.389526	22.0
704.101929	44.0
734.440857	26.0
739.259033	23.0
814.880798	25.0
949.293274	25.0
1033.73938	24.0
1064.453003	32.0
1090.960815	25.0
1164.858032	25.0
1218.726685	28.0
1240.530273	22.0
1292.796631	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428967
PEPMASS=195.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428967
SCANS=1619
29.014263	112.338875
42.010643	37.369888
43.018353	622.874756
43.02647	83.29599
45.002682	36.52792
45.011906	65.367165
45.022602	41.960461
45.034103	10963.231445
45.038383	45.753345
45.041115	49.186638
45.465042	25.880657
45.675011	21.513306
65.037827	40.290646
78.033051	15.455434
78.985001	38.977295
84.959358	31.974064
89.059692	3959.262695
89.069458	20.497099
90.95874	33.507519
92.049416	17.698639
94.066635	12.543868
100.953583	40.21682
107.049553	49.300579
108.080635	31.943068
114.988449	15.536308
118.92141	33.877907
121.075142	32.754429
122.082268	36.082584
122.949257	42.747013
123.092186	24.979458
130.924026	17.359751
132.903214	46.860306
133.086807	76.936447
134.992126	19.441195
136.098877	111.389572
136.922821	33.292656
136.933853	36.153595
140.911453	23.936779
140.959518	65.057983
147.067886	59.712223
151.09697	55.173935
194.096909	102.568756
195.113312	189.024094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428968
PEPMASS=317.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H](COCCCCCCCCCCCCCCCC)O
INCHI=InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428968
SCANS=1620
57.070683	78.014565
71.085785	271.191742
85.101639	276.951447
93.055649	117.771843
332.79895	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428969
PEPMASS=365.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Bis-nor-chenodeoxycholic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C1
INCHI=InChI=1S/C22H36O4/c1-12(20(25)26)15-4-5-16-19-17(7-9-22(15,16)3)21(2)8-6-14(23)10-13(21)11-18(19)24/h12-19,23-24H,4-11H2,1-3H3,(H,25,26)/t12-,13-,14+,15+,16-,17-,18+,19-,21-,22+/m0/s1
INCHIAUX=WQUYUZJNAIWNRJ-JWWUQCTPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428969
SCANS=1622
55.05484	33.180862
57.069561	26.399942
67.054459	43.834831
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81.072227	53.430229
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85.100983	84.986343
91.053223	33.626957
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97.064011	30.514475
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105.070183	33.557285
107.083527	96.617432
109.101234	42.762131
113.059654	18.255732
113.096024	268.694824
119.085892	27.564648
121.100235	14.482648
121.101311	174.724792
123.081787	37.117149
125.096497	42.367058
131.086075	47.403797
133.099655	88.910339
135.116348	35.96904
139.111938	320.555328
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145.120972	64.756149
147.113312	44.311878
149.09584	133.237869
149.133804	18.70126
151.112396	25.406494
153.125092	37.567989
155.10788	102.300674
157.101639	35.872471
157.125748	41.827614
165.129868	122.53064
167.106033	83.46154
169.12323	43.601746
171.100998	68.134056
175.112823	20.370468
179.142288	53.920349
181.122238	50.459492
183.137848	161.277313
185.116425	118.178406
185.121033	52.545712
191.14563	14.821033
193.120071	62.296921
211.133514	64.049324
216.129929	14.399485
217.192856	33.941319
221.154221	42.874928
231.210114	51.674736
241.140717	50.172054
241.196304	31.23691
243.195114	223.813919
253.191483	26.00787
259.156006	23.746536
259.20578	95.838509
267.157776	44.874836
277.216797	341.052399
277.222443	32.913395
295.226532	311.487915
351.250702	99.073189
369.194946	27.050158
369.261536	82.319946
387.212677	47.956406
387.237122	65.578743
387.25174	3337.36377
387.256195	52.3535
387.269775	28.413729
387.276489	149.133011
387.309479	26.555525
388.244324	26.560545
388.249908	64.538025
388.291046	22.102015
405.257965	35.937439
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428970
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428970
SCANS=1624
107.089195	67.443909
157.10199	65.329071
288.285706	62.439163
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428972
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428972
SCANS=1626
39.023365	617.43988
41.038963	1133.733276
42.034172	569.899414
44.05014	1801.480713
53.038677	2608.612305
55.054169	2688.987549
56.049782	862.932861
65.038803	1660.651733
66.046318	595.817139
67.04171	731.08252
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68.049416	1806.591797
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70.06485	996.525085
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79.054337	28744.451172
80.049446	7400.810547
81.057182	1249.000488
81.069885	40470.214844
82.065086	12030.933594
84.080826	2133.842773
91.054031	6463.570801
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94.065048	4942.379883
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96.080643	4888.865234
101.038666	552.363464
103.054169	888.982056
105.069992	3685.7771
106.065063	2564.831055
107.072342	691.715454
107.085365	2751.929199
108.080849	9382.936523
109.100983	899.811646
110.096405	7130.04834
115.054108	4222.947266
116.048721	480.116394
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121.08831	597.320801
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124.112389	3019.158936
127.054237	643.113098
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129.070969	510.444794
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132.080444	3936.286621
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136.112122	5256.611328
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156.04451	3057.594238
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170.058701	1486.052002
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219.104065	1770.024536
220.100388	474.481628
220.111969	2991.72998
221.10791	4323.075195
221.11879	527.900024
222.128006	2162.482178
223.123123	5647.057129
224.14357	1179.530884
231.102097	502.648407
232.112503	1640.399048
233.107849	409.138123
234.128006	8514.000977
236.142975	1733.405151
238.158752	493.766022
246.128281	1435.277954
247.123871	736.491821
248.144043	4491.933105
250.160248	847.509277
252.13826	2431.394775
265.17157	459.520172
266.153503	1563.266113
267.184784	1499.083374
275.154755	558.186584
277.170319	74856.09375
277.190979	600.674561
295.161377	472.732727
295.180725	701399.8125
295.201813	31407.476562
295.34552	437.026764
295.581146	417.065948
295.634796	1655.060425
295.648834	2139.5896
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428973
PEPMASS=685.451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-38,40-41,46-48H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,38+,40+,41+,42+,43-/m1/s1
INCHIAUX=VKXDATJRMBJBKZ-ABZQTIGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428973
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428974
PEPMASS=477.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_3-methyl-2-buten-1-ol [M+H]+
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INCHIAUX=RRKQZNOIKZVBIH-KCXQMZAJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428974
SCANS=1628
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353.244171	43.0
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358.992004	29.0
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431.277466	6981.993652
431.302307	49.0
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445.282532	69.0
445.314362	425.0
446.284576	25.0
447.746979	67.0
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463.277405	54.0
463.302887	30.0
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498.220276	77.0
498.341431	74.0
498.771027	37.0
498.808502	37.0
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499.187622	39.0
499.225098	52.0
499.247131	63.0
499.275818	52.0
499.286835	44.0
499.300537	67.0
499.312103	401.802765
499.343628	31739.757812
499.368408	71.0
499.489685	90.0
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500.371338	52.0
500.440613	29.0
500.791626	30.0
500.835785	30.0
500.877747	39.0
501.032349	29.0
501.050018	30.0
501.684113	28.0
501.955994	36.0
502.867218	37.0
503.349701	25.0
503.759308	33.0
504.521454	25.0
506.811279	32.0
509.625214	25.0
517.356506	140.0
517.370544	55.0
546.989075	38.0
626.049011	29.0
896.871643	32.0
904.112488	29.0
914.253906	25.0
1078.009277	31.0
1091.767212	27.0
1113.005737	33.0
1171.134399	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428978
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428978
SCANS=1633
37.005066	111.475449
39.020805	364.322083
43.015537	5712.914551
43.024197	108.50634
50.013531	232.299866
51.021049	2479.22583
53.036369	299.08197
55.015324	231.192078
63.021172	138.15657
65.03653	375.412598
68.99527	1236.520874
70.940445	53.558041
71.927727	102.721794
77.036865	11124.495117
78.043739	243.628052
79.052803	1809.656006
79.984299	22.835827
81.031815	185.354584
83.045639	56.133175
89.036911	236.124496
91.053185	73.845833
92.89962	34.777081
93.033188	362.541138
105.041664	50.289303
105.044907	33.524475
107.048012	15698.59668
107.063004	27.089016
111.043549	442.386719
117.932114	64.019615
134.033646	75.946693
135.04303	7076.064941
136.049576	104.415527
137.022263	80.590363
153.054092	2162.083252
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428979
PEPMASS=444.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2,3-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FCMKTNMQGVJRDR-KCGANGGXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428979
SCANS=1634
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157.10025	316.784607
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175.111633	25.124889
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187.109528	75.540916
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245.189651	59.531563
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255.173447	133.511108
255.193268	28.744377
255.20694	115.389687
259.167053	177.159622
263.176056	54.333847
267.211334	50.791698
269.186127	62.119255
271.199219	80.623123
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283.205261	65.612892
293.224792	154.755264
295.247467	98.348488
301.215088	58.510826
309.258698	156.324066
313.213165	197.883392
313.248444	115.585274
319.228333	20.748632
319.240509	751.812134
333.238556	61.821251
337.251251	1962.437622
337.267639	35.455406
355.262146	2445.795654
373.270966	135.356232
409.311096	220.939133
427.32135	1926.56665
445.33371	3232.378174
446.323547	36.646519
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428980
PEPMASS=425.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2,3-butanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FCMKTNMQGVJRDR-KCGANGGXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428980
SCANS=1635
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252.179337	23.675177
253.19368	205.040649
255.17276	102.654907
259.167419	35.370453
263.176147	61.390202
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274.188843	45.60257
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293.227844	92.632462
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309.251221	141.125031
311.2388	92.157516
313.21344	156.39267
319.222778	37.878952
319.240173	937.441406
337.25177	1345.770264
355.262573	450.45401
373.272308	51.163288
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427.237671	33.374493
427.267609	10009.665039
427.322357	2573.935547
427.437622	10.331314
END IONS

BEGIN IONS
TITLE=CCMSLIB00017428982
PEPMASS=481.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FCMKTNMQGVJRDR-KCGANGGXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428982
SCANS=1637
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1155.305786	25.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428984
PEPMASS=481.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-24,26,29-32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=OOTGKPBMTAJQAI-NZOIOUOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017428984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017428984
SCANS=1640
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427.321106	2735.627686
445.329681	201.201752
445.33313	326.629791
445.340912	52.082478
463.339813	43.730362
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017428986
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017428986
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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372.288239	744.583191
384.288452	244.759018
408.326599	1393.457642
409.310028	2346.624268
426.305267	283.579742
426.337952	150542.921875
426.363586	2890.229736
426.908447	620.292786
427.319733	275.287201
444.349609	53206.972656
462.36087	26964.818359
480.372345	17763.300781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429001
PEPMASS=525.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILQJYQSFJVZONN-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429001
SCANS=1661
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175.143768	130.748764
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207.132996	96.224625
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211.147095	209.776047
213.124268	62.380993
213.161835	648.806824
215.176025	277.805817
223.144226	336.906403
223.163254	68.823143
227.14183	381.435425
227.179199	171.353302
229.154633	189.448761
237.162857	54.265289
241.193344	229.952057
245.15123	643.719604
247.167892	177.911575
251.178192	58.537605
253.152344	101.333473
253.189438	87.05455
255.175781	150.571487
255.206528	201.474167
259.1698	113.26133
261.182465	242.412857
263.200867	69.646278
271.167236	111.48967
273.18689	144.394211
289.210999	47.78223
295.205811	156.880203
309.222992	52.911572
313.212616	68.907188
319.238403	861.318298
337.251617	3853.686523
355.262146	7626.274414
356.272186	206.516937
363.248413	75.748344
373.272217	1397.582275
453.338501	1041.422485
471.349731	6916.225586
488.300842	44.39463
489.360809	2686.625488
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429002
PEPMASS=442.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SMUDFKUCOJKQAL-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429002
SCANS=1662
107.084206	51.776272
109.100388	39.275414
119.085121	63.26923
129.067856	46.961361
131.081909	78.404358
133.100082	74.980766
145.098557	112.292915
147.115952	99.049103
157.098572	75.299278
159.115143	226.435196
161.132339	69.669296
169.100677	120.026268
183.119064	42.84306
185.132523	122.19558
187.147888	60.807865
191.107605	58.659168
199.149384	50.80529
211.146423	55.982487
223.147797	35.397327
225.158661	67.783356
225.164398	47.458965
227.144394	26.969784
227.176254	107.217598
239.175613	43.497936
247.170166	43.147156
253.194229	74.786575
317.210419	89.179939
319.241669	34.203468
337.250916	270.851715
337.255249	41.788979
355.261658	600.994019
389.272308	41.103367
425.305725	459.700073
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429003
PEPMASS=423.89
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2-butene-1,4-diol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-24,26,29-32H,6-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=SMUDFKUCOJKQAL-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429003
SCANS=1663
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119.084862	1894.888306
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127.075325	239.107391
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133.100266	2038.050903
135.079224	224.32486
135.115845	1123.844482
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141.091827	208.882599
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151.111908	203.941757
153.088333	356.270844
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293.224884	304.917328
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309.251312	136.909195
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353.247925	926.966431
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355.26239	36564.148438
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371.262817	235.820206
373.272095	4098.004883
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407.295685	903.260376
425.306274	21129.708984
443.317505	8623.173828
461.328949	193.527206
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429005
PEPMASS=479.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SMUDFKUCOJKQAL-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429005
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371.262817	235.820206
373.272095	4098.004883
391.28302	238.884628
407.295685	903.260376
425.306274	21129.708984
443.317505	8623.173828
461.328949	193.527206
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429008
PEPMASS=488.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429008
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429009
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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295.200928	194.35463
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453.338379	1279.831055
471.349823	9953.753906
489.360504	3903.648926
507.365936	63.909794
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429011
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
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SPECTRUMID=CCMSLIB00017429011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429011
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471.349823	9953.753906
489.360504	3903.648926
507.365936	63.909794
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FDARXGDXDBYREX-NURGHTNDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429013
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429014
PEPMASS=411.887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_1,3-propanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PNRQHDNKKUNJAY-JPMHHYLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429014
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429017
PEPMASS=397.873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_tetraethylene glycol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FLUDIVNHJCQDDD-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429017
SCANS=1679
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269.191376	87.0
277.172211	99.0
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291.192322	402.101654
293.227905	98.0
295.200134	234.0
295.239075	183.0
305.207703	223.0
307.224823	139.0
309.260529	99.0
319.241791	719.0
319.249207	216.0
337.249023	1810.458374
351.181427	77.0
355.256226	214.18277
355.262115	146.81723
355.26889	191.0
358.240967	80.0
373.273926	67.0
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398.24469	91.0
399.29007	11004.839844
399.327148	104.0
399.381653	128.0
417.238831	88.0
417.299133	4192.436523
417.321472	80.0
418.279449	80.0
435.313965	152.565216
471.237061	186.265366
471.260925	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429018
PEPMASS=453.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H44O6/c1-15(4-7-23(31)32-11-10-27)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,27-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=FLUDIVNHJCQDDD-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429018
SCANS=1680
65.122772	107.0
81.067924	429.0
86.0672	114.0
95.084251	244.0
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101.056328	101.0
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133.097748	348.944977
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149.095184	113.0
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151.074631	100.0
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157.100204	86.0
159.110245	85.0
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189.125641	373.007904
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199.146851	654.74469
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213.159546	575.694275
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225.154907	100.0
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241.19455	337.0
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291.192322	402.101654
293.227905	98.0
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305.207703	223.0
307.224823	139.0
309.260529	99.0
319.241791	719.0
319.249207	216.0
337.249023	1810.458374
351.181427	77.0
355.256226	214.18277
355.262115	146.81723
355.26889	191.0
358.240967	80.0
373.273926	67.0
385.887878	81.0
398.24469	91.0
399.29007	11004.839844
399.327148	104.0
399.381653	128.0
417.238831	88.0
417.299133	4192.436523
417.321472	80.0
418.279449	80.0
435.313965	152.565216
471.237061	186.265366
471.260925	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429020
PEPMASS=534.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-14-23(35)28(39)27(38)22(34)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(32)10-16(29)11-21(26)33/h13,15-24,26-28,32-36,38-39H,4-12,14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22+,23-,24+,26+,27-,28+,29+,30-/m1/s1
INCHIAUX=LWZQTIJQYFMOCA-JEPPQUCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429020
SCANS=1683
81.068604	75.517189
107.084312	72.594925
129.10025	75.439453
159.117569	43.529881
161.136841	72.77578
337.249908	254.208023
355.262909	297.070892
499.311584	589.129517
535.327515	64.237083
535.375793	477.62326
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429023
PEPMASS=443.899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_benzyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H46O5/c1-19(9-12-28(35)36-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-22(32)15-21(30)16-26(29)33/h4-8,19,21-27,29,32-34H,9-18H2,1-3H3/t19-,21+,22-,23-,24+,25+,26+,27+,29+,30+,31-/m1/s1
INCHIAUX=FPYOLKTYFHLRKO-WYRVJTLMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429023
SCANS=1687
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107.048073	253.776093
107.084656	1657.015503
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109.09948	517.436157
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123.115486	437.754395
125.095413	61.177082
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149.094513	851.763611
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214.16153	191.006973
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255.173721	390.602875
255.213165	100.760429
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267.173004	286.546539
269.189178	119.67189
277.193542	271.701904
279.213226	97.585052
281.188538	166.18576
283.168182	148.721817
283.201263	111.977928
291.208099	84.248253
293.22464	706.271545
295.203766	278.047302
295.2388	938.795593
297.182007	407.714874
309.220947	55.008667
309.257141	211.866165
317.190491	155.104202
319.240753	3029.523682
320.240356	156.471893
325.213654	245.419235
331.201324	60.071175
335.204376	178.422195
335.256958	61.062492
337.219116	182.777802
337.251465	4207.976562
349.216644	112.174225
351.232269	482.003754
363.229553	103.71328
389.247284	166.56427
391.260406	358.693298
403.257172	70.3368
445.31134	12833.720703
445.333801	66.675606
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429027
PEPMASS=445.873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_catechol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O6/c1-17(8-11-27(35)36-25-7-5-4-6-23(25)32)20-9-10-21-28-22(16-26(34)30(20,21)3)29(2)13-12-19(31)14-18(29)15-24(28)33/h4-7,17-22,24,26,28,31-34H,8-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429027
SCANS=1693
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123.078751	316.281677
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131.084015	993.544556
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141.069992	75.950211
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147.079803	106.914993
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187.110565	478.016785
187.146576	635.800476
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243.171783	371.625214
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245.117065	115.566681
247.132385	61.113316
249.165268	202.815933
251.17807	83.13031
253.19548	138.323105
254.198837	203.362442
254.205307	139.91745
255.166794	86.129868
255.174271	250.573227
259.129669	92.046745
259.137299	61.206291
263.177582	190.06575
265.19455	187.029861
267.173615	62.470417
267.208313	92.783707
269.188904	135.611404
273.146027	180.095749
277.192871	224.596191
279.210663	132.365112
281.188599	93.934662
285.142517	103.196533
285.149445	262.833618
293.226135	255.23439
295.202911	236.212326
295.239197	764.53125
297.147827	86.010338
299.162689	657.889832
309.220642	115.706429
309.255707	271.264618
313.179169	263.139191
319.167664	109.532745
319.241638	2048.969727
320.25238	128.011597
323.162415	61.626389
327.194275	72.780167
337.178741	88.98777
337.250977	4096.085938
339.194031	432.35968
351.193146	239.748642
353.210846	267.680542
363.195312	62.065468
365.207123	141.261353
365.216339	69.685692
377.213013	78.853508
379.221283	73.712868
391.221619	73.943993
391.226685	96.410492
393.242981	490.943207
405.239105	76.133362
447.29126	14877.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429028
PEPMASS=501.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429028
SCANS=1694
36.727394	31.0
40.085609	33.0
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168.766937	24.0
170.441223	25.0
175.026443	32.0
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185.12645	67.0
188.619766	24.0
195.101608	76.0
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225.144272	58.0
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241.156631	55.0
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266.68158	33.0
300.162292	84.0
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337.253113	144.0
355.25354	52.0
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403.293396	25.0
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419.909485	31.0
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443.248566	80.0
447.294037	182.0
457.288757	24.0
465.307861	45.0
485.334564	51.0
500.394287	54.0
501.262085	67.0
501.273132	31.0
501.320312	95.0
501.332794	45.0
502.303162	67.0
522.904236	26.0
526.805969	25.0
575.463623	39.0
615.169006	35.0
638.799072	24.0
659.626648	25.0
665.580627	33.0
691.001953	29.0
757.154175	25.0
803.751526	43.0
874.278931	31.0
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924.686096	33.0
932.755493	24.0
1007.682983	29.0
1034.457886	25.0
1056.708252	48.0
1124.16687	26.0
1144.063965	26.0
1196.05603	25.0
1230.066162	29.0
1241.565796	30.0
1246.255249	24.0
1252.046509	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429029
PEPMASS=533.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O8/c1-16(4-7-27(36)38-25-15-37-19(14-31)12-23(25)33)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(32)10-17(29)11-24(28)34/h12,15-18,20-22,24,26,28,31-32,34-35H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429029
SCANS=1695
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105.068459	1481.566406
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119.084267	1397.010376
121.099998	649.348816
123.078201	141.381531
123.115059	413.993408
125.02211	10139.847656
127.038208	541.762207
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141.068497	185.95784
142.07605	159.724762
143.032547	2649.499268
143.083588	780.75
145.09996	3316.773438
147.115616	1460.815308
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149.130753	339.152161
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157.099747	1353.278198
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161.131531	1651.194946
163.147491	175.739349
169.100769	357.457611
171.115906	1734.22644
173.094345	156.014938
173.130981	1493.977051
175.110123	243.442429
175.147079	883.150146
183.115448	701.505615
185.095764	130.813812
185.13063	1914.32959
187.110352	497.80249
187.147247	785.147278
189.125824	158.379547
189.162689	576.922363
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197.130157	676.420044
199.146713	3640.569824
201.163361	339.552032
209.130569	680.71167
211.146088	712.849915
213.126236	240.53598
213.161957	2513.028564
215.141907	139.438141
215.178345	670.300598
223.144287	200.807419
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225.126312	268.864319
225.163635	395.225006
227.141922	1286.40332
227.177933	1545.982422
229.121948	135.641983
229.157913	272.934753
231.172272	150.499725
235.144821	134.26561
237.162537	250.133698
239.086884	154.117188
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239.141357	139.851059
239.177216	348.363495
241.156158	516.401489
241.193115	759.077759
243.13768	376.476013
243.17244	447.814117
244.144226	405.630432
245.150513	210.9841
251.09021	407.160095
251.177063	194.904999
253.105301	208.313721
253.193436	969.656799
258.160461	151.805267
263.175018	206.62796
265.105011	436.16571
267.120483	144.812332
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275.177338	162.162415
277.104218	158.344467
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293.223694	194.045746
295.13031	248.972382
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305.13501	764.627808
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317.225891	241.272888
319.152283	516.558838
319.233246	141.641205
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323.16037	497.045898
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331.151947	1228.009399
333.16864	614.888367
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337.251404	3292.262451
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343.152924	252.938339
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347.183777	283.033356
351.156403	447.329315
353.246918	1215.691406
354.245972	218.964828
355.151733	176.344513
355.26123	285.933746
357.168365	1600.978271
359.184509	675.704834
361.200714	185.258331
369.168976	5908.859863
371.184784	2022.855225
373.199738	454.352539
383.184692	2053.037842
385.200684	1779.674194
387.218079	212.429962
395.185852	277.18219
397.199219	537.491821
399.215088	612.980896
409.199799	355.017181
411.214233	173.935669
423.216064	659.298035
425.230194	356.505554
425.235504	333.509979
426.236755	192.9664
437.233307	2227.823486
443.258606	163.812714
461.270844	535.940735
479.255585	289.412354
479.282806	89908.023438
479.310455	340.438049
479.888062	253.03688
497.294373	15288.888672
515.305786	3999.629395
533.316711	1237.923218
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429030
PEPMASS=372.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-UTLSPDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429030
SCANS=1697
79.052811	118.999603
83.08313	93.434662
101.05761	88.196213
181.120956	57.695618
199.145996	291.02594
213.159943	45.913147
241.193222	77.630081
247.169266	41.195816
313.212982	63.739044
355.263062	530.033569
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429031
PEPMASS=353.844
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-UTLSPDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429031
SCANS=1698
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127.073608	85.095222
129.067825	254.582825
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133.102005	524.669861
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213.162521	1111.84375
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215.181702	201.914291
219.133408	50.607616
225.163589	341.142822
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229.157867	230.508606
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241.159393	58.569527
241.195297	224.500916
243.173935	192.98291
245.15416	489.403381
247.168777	830.671448
253.195099	50.9086
254.203888	212.300476
255.173355	149.293381
259.167908	557.80011
261.184235	592.32074
273.182465	206.68837
273.190765	99.130066
288.204407	48.363815
293.226135	108.16188
295.238007	43.990479
299.201172	75.765717
301.209747	41.784763
309.217743	99.19619
319.240814	422.827148
355.262299	6270.529297
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429033
PEPMASS=409.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=ursocholic-acid-3a,7b,12a [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-UTLSPDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429033
SCANS=1700
81.068535	54.69043
95.084877	60.440598
145.100266	128.795868
149.095779	37.023434
211.146835	31.235258
213.162552	67.02343
337.245483	49.252602
337.252777	171.322968
337.265076	57.378254
355.258606	196.558868
373.270111	168.841522
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429035
PEPMASS=123.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429035
SCANS=1702
22.840929	25.0
26.552923	22.0
36.19178	32.0
38.566574	24.0
40.535435	34.0
46.009697	42.0
47.161995	25.0
52.015396	112.0
52.028206	139.0
52.682186	25.0
54.922821	21.0
55.040615	107.0
55.776562	50.0
55.932446	1411.655884
58.320751	21.0
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62.979191	103.0
62.980873	191.0
64.973175	48.0
69.603806	27.0
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952.858887	20.0
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1261.000854	32.0
1273.426025	21.0
1290.578247	34.0
1297.378174	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429036
PEPMASS=183.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429036
SCANS=1703
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100.952675	301.016602
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104.024185	79.485336
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107.011017	3190.690674
108.01947	3365.280273
110.034859	1678.026978
110.067009	36.029331
112.05098	168.79306
118.965202	62.348461
121.025948	197.982239
121.028694	360.97168
122.035339	294.761871
123.043144	10648.801758
123.125954	25.019554
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124.787453	40.863125
125.016273	70.439949
125.022278	19542.283203
127.073868	693.965942
128.0802	62.495113
130.976715	136.664093
131.974625	45.755585
137.024673	90.543999
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140.024796	61.182259
140.032379	61.631985
140.046249	23160.740234
140.156738	56.475559
146.958298	396.406494
154.061127	129.446869
155.069534	1394.555298
164.971924	72.962639
174.964996	221.611282
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429038
PEPMASS=271.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429038
SCANS=1706
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184.081131	22.329481
185.095276	2157.159424
187.109344	167.489136
193.100327	342.657715
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197.094742	10592.580078
197.103531	119.168625
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198.086975	62.396271
201.12616	2132.971436
202.131424	78.410873
205.100525	82.894661
207.11615	113.500237
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211.110413	3973.912842
213.091507	60.316185
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213.140198	19.938677
223.10881	166.277145
224.117828	360.592407
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270.15921	64.76358
271.167847	2017.316162
271.179993	45.421314
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429039
PEPMASS=143.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429039
SCANS=1707
37.005966	211.462265
57.042133	277.841095
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114.100616	244.072647
126.030365	437.784149
142.132858	4520.81543
143.033478	2111.463379
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429040
PEPMASS=289.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429040
SCANS=1708
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274.133453	79.0
289.209991	169.0
289.217346	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429042
PEPMASS=295.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429042
SCANS=1710
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148.109787	273.338013
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156.043488	1859.850586
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170.05899	758.602295
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172.074203	3680.184814
174.090973	339.409393
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180.079926	5584.037598
181.074921	2376.080078
182.095169	1462.81897
183.066757	566.208618
183.089813	1647.681885
184.074554	3700.534912
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192.079803	1493.627075
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194.095337	2747.005859
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196.09285	268.66217
196.110657	2518.109375
197.106918	2727.798828
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198.09024	242.990356
199.084564	308.609711
204.079346	1767.60144
206.083206	356.869812
206.095398	2648.388916
207.091263	675.766663
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208.110519	1771.97168
209.117233	247.506348
210.087708	244.797424
210.125885	769.596252
212.105621	284.139313
217.087585	792.137817
218.094696	1522.514404
219.090851	531.483887
220.099091	278.199463
220.109955	1214.105225
221.105911	2365.709229
221.116867	309.466064
222.127167	1015.372559
223.121582	3581.015381
224.141342	741.161865
230.093246	308.592621
231.10318	237.619156
232.109863	1198.41748
233.117096	491.097168
234.117096	258.141693
234.126587	3866.370361
235.122238	4003.431641
235.133865	338.578003
236.141006	234.889145
236.143204	1089.387573
237.146439	251.326935
238.160202	283.255432
246.126251	703.118774
247.122635	360.498962
248.142609	1948.514771
249.137451	769.61908
250.155624	416.642395
252.136917	1379.324463
253.140823	240.341537
260.142456	306.091187
265.169495	247.231049
266.153809	986.449707
267.184845	938.679382
277.169067	37638.546875
295.179932	282746.125
295.200989	10256.999023
295.634186	654.007507
295.654388	819.222717
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429043
PEPMASS=641.43
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-deoxycholic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
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INCHIAUX=YMWJTRFMJWSJCS-AMXXHLTNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429043
SCANS=1711
175.145676	182.874878
189.162094	47.351238
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236.144165	82.753639
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277.173615	1422.778198
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283.241455	287.619324
295.183228	763.064148
301.262665	54.701469
641.398499	63.156307
641.430847	12270.830078
641.572998	23.576979
641.633057	43.467388
641.928101	23.708208
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429044
PEPMASS=387.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholesterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
INCHI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=HVYWMOMLDIMFJA-DPAQBDIFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429044
SCANS=1712
26.61688	20.0
27.244116	25.0
29.821259	27.0
32.731815	26.0
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100.077446	57.0
102.089104	93.0
104.067429	86.0
109.103027	56.0
115.083641	262.0
118.077278	84.0
127.145821	74.0
143.038025	25.0
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147.248276	33.0
159.118408	81.0
170.269928	28.0
189.632645	44.0
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196.862274	29.0
211.205032	70.0
215.18277	71.0
235.149704	46.0
238.571014	35.0
254.249802	71.0
256.236053	79.0
257.257385	29.0
268.257019	120.0
268.264679	568.077942
268.273224	206.421494
282.279327	103.0
292.271271	79.0
299.617462	23.0
310.065338	42.0
310.264801	212.0
310.276764	5129.881348
310.308624	37.0
313.11673	37.0
313.322571	299.0
331.454956	24.0
332.897156	50.0
333.291504	40.0
342.300323	73.0
342.310944	144.0
351.305328	102.0
351.621613	22.0
355.242371	64.0
355.300018	79.0
355.322327	52.0
355.335419	3817.5
355.366974	23.0
356.351562	62.0
357.164093	31.0
358.453735	38.0
369.265778	44.0
370.297913	52.0
370.35675	84.0
386.330688	58.0
386.367523	57.0
387.30481	77.0
450.514374	25.0
452.124115	29.0
516.015564	31.0
541.174988	25.0
579.726318	28.0
825.743347	27.0
825.777405	29.0
873.050354	25.0
874.295593	27.0
941.907288	26.0
951.518494	23.0
1007.399536	23.0
1034.44751	23.0
1046.675415	30.0
1125.585815	28.0
1145.006836	24.0
1183.464478	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429046
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429046
SCANS=1714
37.007576	99.57177
38.014717	82.642944
39.022999	415.236206
43.017647	8846.630859
50.014652	378.059631
51.022507	2748.480957
53.00174	230.407547
53.038418	733.211121
55.017544	661.728271
55.053932	88.540756
63.022884	316.516144
65.038239	1096.557251
68.996414	2674.949219
71.92894	62.163021
72.936165	62.285885
76.949692	110.805962
77.003365	49.200932
77.038261	19678.535156
78.045433	196.884033
79.017616	142.707214
79.053902	2492.61792
79.061394	43.363949
81.03067	79.156128
81.03392	174.020676
83.048103	181.67276
89.038269	224.873688
91.052872	89.218163
93.033875	648.730164
93.06926	107.357056
95.050537	104.254868
98.014885	159.823196
105.033134	59.632603
107.048622	26041.134766
111.043633	852.189758
116.998367	91.37429
135.01004	126.28244
135.042908	12635.03125
152.060104	62.173359
153.054001	3549.486084
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429048
PEPMASS=476.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-deoxycholic-acid_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C31H44O6/c1-18(29(35)37-22-8-5-19(6-9-22)15-28(34)36-4)24-11-12-25-23-10-7-20-16-21(32)13-14-30(20,2)26(23)17-27(33)31(24,25)3/h5-6,8-9,18,20-21,23-27,32-33H,7,10-17H2,1-4H3/t18-,20+,21+,23-,24+,25-,26-,27-,30-,31+/m0/s1
INCHIAUX=ZRWYFJYZINXFAS-QLXOSVISSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429048
SCANS=1717
81.069901	92.119141
93.069824	145.882904
105.067703	205.19133
121.062553	427.594818
121.100235	730.625916
131.083771	320.501953
133.099426	171.233337
145.09938	936.893982
147.115097	893.491882
149.05777	915.665527
157.100952	47.212078
159.115158	500.476501
161.130859	670.125793
165.161774	95.169174
173.132187	474.136902
175.146835	898.289551
185.131668	72.642578
187.147232	173.284912
189.126556	108.547417
201.164322	541.486511
215.180878	309.000854
217.159775	55.075699
227.181335	196.374481
229.159775	103.29792
253.197922	876.559326
255.212921	4567.544922
255.22644	59.885376
283.244415	2131.347168
293.229553	289.0672
311.239197	1469.518677
395.220428	73.127457
477.271912	100.418961
477.303711	338.143768
477.351013	31.184732
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429052
PEPMASS=490.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-deoxycholic-acid_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O9/c1-14(26(36)37-13-22(32)25(35)24(34)21(31)12-29)18-6-7-19-17-5-4-15-10-16(30)8-9-27(15,2)20(17)11-23(33)28(18,19)3/h14-21,23-25,29-31,33-35H,4-13H2,1-3H3/t14-,15+,16+,17-,18+,19-,20-,21+,23-,24+,25+,27-,28+/m0/s1
INCHIAUX=YAPRQNAHWRNORX-MJFXBIFCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429052
SCANS=1723
81.070236	52.343128
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173.129105	242.103516
173.132339	46.327888
175.147614	386.410278
175.169449	22.337879
185.130096	65.87587
187.145798	154.939636
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199.151199	77.961494
201.165573	187.99411
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215.178421	231.223373
223.149628	20.82428
225.159592	16.899591
227.178818	142.401779
227.187057	22.928226
231.176224	50.844791
233.186646	34.053898
239.179489	29.627958
241.195862	189.825653
247.17189	27.02438
253.197342	196.589584
255.207596	49.993927
255.213623	389.853668
255.222382	54.239098
257.226746	33.550964
269.225586	30.857304
273.221954	36.369514
283.224365	21.593645
283.244781	3484.97168
283.262421	42.237129
283.304688	31.932804
293.229889	45.347958
301.256073	3286.501709
302.252136	107.46965
309.227234	108.495575
311.240448	507.374084
327.235291	17.742226
329.250214	344.892883
329.254944	157.202896
329.266846	44.051243
330.248901	36.576683
347.262238	45.401363
395.257233	43.080666
437.271973	36.44146
455.280792	51.45623
473.289703	399.556793
491.297028	149.611694
491.304688	219.912445
491.309998	22.181177
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429053
PEPMASS=527.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisnor-deoxycholic-acid_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O9/c1-14(26(36)37-13-22(32)25(35)24(34)21(31)12-29)18-6-7-19-17-5-4-15-10-16(30)8-9-27(15,2)20(17)11-23(33)28(18,19)3/h14-21,23-25,29-31,33-35H,4-13H2,1-3H3/t14-,15+,16+,17-,18+,19-,20-,21+,23-,24+,25+,27-,28+/m0/s1
INCHIAUX=YAPRQNAHWRNORX-MJFXBIFCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429053
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311.239899	4412.161621
329.056824	43.724621
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345.248718	45.688446
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365.272308	417.651489
473.296936	211.328659
509.312378	101.753792
END IONS

BEGIN IONS
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436.498993	51.103237
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443.2724	22.135546
END IONS

BEGIN IONS
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427.319641	398.484924
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429070
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429070
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429077
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429077
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429079
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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295.184357	182154.25
295.20575	7226.885742
295.638489	452.863129
295.659271	889.313049
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429084
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429086
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017429089
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429089
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107.049545	923.806213
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1066.398682	39.0
1168.112305	29.0
1229.211304	70.0
1247.682983	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429091
PEPMASS=461.399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZOJXGUXNXAGUGK-NIOFGOEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429091
SCANS=1771
57.069809	94.0
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187.14534	94.0
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245.190643	344.0
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249.186005	980.278198
249.221222	60.0
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263.204163	150.0
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275.206635	158.0
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309.260498	1766.291992
310.271362	133.0
317.086792	66.0
327.273468	2160.373535
329.248657	70.0
345.265289	108.0
345.283783	5990.951172
363.290741	88.0
443.387207	90.0
443.389801	83.0
462.206665	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429093
PEPMASS=467.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=IKEXDYWZCQXAKK-BLMVEHORSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429093
SCANS=1774
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156.150009	95.046104
157.100464	264.238892
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163.147552	401.647491
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175.147964	201.974213
177.160675	162.824036
178.116867	72.876381
189.155563	51.297695
195.121628	78.939194
199.149216	768.796631
201.162354	439.129272
203.178879	345.36084
213.16925	185.478363
215.179916	250.518814
217.157303	88.817574
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225.160507	88.855331
225.166428	74.603745
227.179092	155.767426
241.194977	68.962242
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255.216476	93.014702
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284.180603	439.12149
285.259888	4618.454102
299.273071	284.010345
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309.281708	103.580688
325.221008	49.06916
327.23584	51.213833
327.272644	3991.283936
339.233826	96.733711
407.303833	40.679253
449.343292	2176.967529
467.346741	140.205475
484.422668	71.144669
484.437225	62.037754
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429095
PEPMASS=517.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)/C(=C\CC=O)OC
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INCHIAUX=PZHLAACPVXQFMN-JELFORSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429095
SCANS=1776
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1024.978149	30.0
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1222.678711	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429096
PEPMASS=377.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=DOKWVJBEHFYEPK-YPLGJCPNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429096
SCANS=1777
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123.115898	488.410095
129.090546	87.887276
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199.148209	205.150116
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223.170166	300.931488
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277.217621	277.303802
283.249084	125.107979
285.261749	2059.624023
285.285187	40.051773
303.234619	98.914658
309.265076	620.945129
327.273315	447.646606
359.298035	1536.764404
376.32428	100.722778
377.273132	37.023705
377.316559	108.023293
378.298676	80.828758
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429099
PEPMASS=434.365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=XTOAHYHLMFVKGB-KXPLNBGDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429099
SCANS=1782
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283.246124	1262.038818
285.260498	6962.573242
285.275665	98.947563
299.276459	712.811523
301.254761	90.052437
307.24469	99.075905
309.261017	15411.972656
327.272217	7559.970215
343.266968	1089.146118
344.298737	1839.485596
345.285217	523.135803
362.308868	3721.630615
399.323059	263.18277
416.355652	9418.986328
417.339447	7653.834961
434.315765	252.961227
434.338623	175.368683
434.365509	123414.890625
434.391571	2286.758545
434.941711	611.424438
435.346588	123.073807
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429101
PEPMASS=479.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=PFUIRFFTHNUFKZ-ATVLMQMUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429101
SCANS=1785
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119.086273	320.007324
121.100243	1910.379028
121.105751	224.084579
123.080223	119.324448
123.116753	689.847595
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133.099792	281.73233
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183.116547	59.127995
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187.153168	81.629738
189.164261	956.070923
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215.180222	970.331848
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217.1931	378.337463
219.17334	123.229904
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223.170837	458.916779
225.163956	104.597992
227.181061	809.285645
229.194351	357.690796
231.17366	402.359222
235.170029	772.515869
239.181091	171.844925
239.187302	113.73938
241.194855	250.316635
241.201584	80.42588
243.213791	44.978786
245.190308	620.958496
245.224014	68.331383
249.186096	725.751892
253.196518	613.21283
255.21228	407.088745
257.227814	322.530334
263.201416	368.095276
267.212433	1049.689087
268.20459	93.192162
269.231262	153.646698
271.210846	117.834282
281.230408	76.943321
283.241028	181.411057
283.248474	442.951141
285.260376	5583.873535
286.248108	55.564461
289.218872	111.307899
299.275482	516.26001
307.244537	49.557552
307.25531	45.126259
309.223846	43.974644
309.242645	149.783142
309.261322	13890.638672
309.316528	64.06366
327.253082	63.365307
327.272278	13471.65918
345.264252	68.087479
345.282532	9250.548828
412.314972	82.65258
443.354614	3026.179932
461.365326	2518.418701
479.186401	47.290367
479.217651	91.991295
479.245728	206.952377
479.2612	61.446922
479.37558	86.599861
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429103
PEPMASS=495.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FOXQCQZPMVPWLK-VYTHZRLCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429103
SCANS=1787
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389.308594	6003.092285
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495.368225	731.080444
511.30719	52.0
512.384766	115.0
512.399231	337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429106
PEPMASS=539.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KDNLHDDIWMDYFT-RHAZCJBNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429106
SCANS=1790
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429109
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429109
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429111
PEPMASS=527.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=YJDQZGVCOMTZTA-ULWTXQSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429111
SCANS=1796
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103.038666	118.929176
105.069763	611.845276
107.085564	864.775818
109.10099	1227.473755
111.04377	1244.472412
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191.141937	243.413956
191.178894	240.204468
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199.147385	3552.510986
201.162613	1296.254517
203.143188	107.249985
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211.148209	156.433426
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215.09433	74.791183
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217.157654	358.115051
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223.169846	265.166748
225.161911	139.38324
225.168167	57.065189
227.181442	1123.797852
229.195618	581.677612
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231.177322	491.869934
231.21347	103.544205
233.194244	63.959019
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239.180588	561.132263
241.19548	305.383942
243.210907	104.921852
245.191895	828.445496
245.203003	54.972267
245.223251	63.860512
249.1772	107.315247
249.186935	684.347656
253.197067	659.626282
255.211578	389.995056
257.191223	230.949188
257.229401	468.853577
263.202148	474.029816
267.213684	995.006714
269.230042	164.123672
271.211823	74.9506
275.201508	56.630936
281.230164	220.498413
283.244385	594.255676
285.260956	8630.757812
286.259369	258.649658
289.218964	78.545044
299.276031	656.681519
309.245392	95.44165
309.261353	22058.904297
309.288727	57.716614
327.258179	70.410194
327.272247	23444.556641
345.282501	11405.573242
473.327484	6695.595215
491.337891	14511.405273
509.348206	5050.830078
510.365417	175.041
510.374573	56.979061
527.358521	193.973984
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429114
PEPMASS=487.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H42O6/c1-17(12-27(33)35-15-20-14-25(31)26(32)16-34-20)22-6-7-23-21-5-4-18-13-19(30)8-10-28(18,2)24(21)9-11-29(22,23)3/h14,16-19,21-24,30,32H,4-13,15H2,1-3H3/t17-,18?,19-,21+,22-,23+,24+,28+,29-/m1/s1
INCHIAUX=IYPIAEXKSLDARY-KKJQIMKLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429114
SCANS=1800
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319.157532	10296.619141
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325.257111	1527.754272
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331.159363	1741.487915
333.173706	8649.614258
335.189453	1685.953979
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343.267426	9487.097656
345.173767	5684.910645
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373.205017	16703.511719
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385.198669	279.602356
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399.215637	493.349548
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403.253265	278.530701
413.235779	1848.364014
427.251526	254.710907
451.288544	774.946777
452.290314	236.641388
469.296997	208837.28125
469.895142	1232.410645
487.307098	1010.790955
488.309479	341.591919
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429116
PEPMASS=453.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-lithocholic acid: nor-3a_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C30H44O3/c1-19-5-8-23(9-6-19)33-28(32)17-20(2)25-11-12-26-24-10-7-21-18-22(31)13-15-29(21,3)27(24)14-16-30(25,26)4/h5-6,8-9,20-22,24-27,31H,7,10-18H2,1-4H3/t20-,21?,22-,24+,25-,26+,27+,29+,30-/m1/s1
INCHIAUX=WNDBOXQQFLOWLR-LZHPGJQCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429116
SCANS=1804
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1103.432251	24.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429119
PEPMASS=153.054
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429119
SCANS=1808
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39.022972	701.731018
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111.043007	1300.552002
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134.993515	108.138992
135.043762	13460.320312
136.052231	94.069504
153.054291	4330.169434
153.068924	95.558937
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429120
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429120
SCANS=1809
37.007469	502.638763
39.02293	3586.742676
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41.038651	2067.143066
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123.043785	15847.655273
123.079712	27.926872
124.0513	191.269791
125.022911	18078.875
125.03495	161.680176
127.075409	86.267845
128.959396	116.172684
138.030258	66.732155
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140.046432	27260.591797
140.151077	62.267841
140.957565	64.120705
146.959167	796.511047
154.061478	420.879486
164.970612	112.538322
174.964066	419.537445
182.053253	106.512772
183.131531	94.318062
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429125
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429125
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289.220947	254.414627
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429127
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429127
SCANS=1817
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295.652039	3452.400879
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429128
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429128
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429129
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429129
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576.450439	150.75116
577.449768	135.848999
577.463196	151.553528
630.507996	144.768463
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429133
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_3-methyl-2-butanol [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=UYVJUYMDJMZGJD-RRIHAWQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429133
SCANS=1825
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443.335999	2115.964844
443.350342	664.384644
444.3526	324.700989
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429134
PEPMASS=423.922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_3-methyl-2-butanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=UYVJUYMDJMZGJD-RRIHAWQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429134
SCANS=1826
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429136
PEPMASS=479.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UYVJUYMDJMZGJD-RRIHAWQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429136
SCANS=1828
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1284.704468	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429138
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429138
SCANS=1831
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153.054764	4248.773926
153.069107	155.296997
154.136429	87.215828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429141
PEPMASS=481.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OOTGKPBMTAJQAI-GOJQBOIASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429141
SCANS=1835
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427.320496	43028.277344
445.331207	14647.674805
463.34082	547.638123
463.349335	143.385483
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429143
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RDCNUKGBQJKLCO-ISMULCGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429143
SCANS=1838
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373.273071	31891.234375
493.4039	4351.305664
511.395874	2095.864014
511.412537	4461.634277
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429144
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-deccen-1-ol [M+H-3H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RDCNUKGBQJKLCO-ISMULCGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429144
SCANS=1839
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493.52182	57.78978
511.413879	25270.908203
529.425354	2527.111572
547.433716	743.41449
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429146
PEPMASS=547.435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-deccen-1-ol [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RDCNUKGBQJKLCO-ISMULCGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429146
SCANS=1841
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429149
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429149
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429150
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183.114853	147.41777
185.133484	393.400879
187.11232	67.648308
187.147888	335.734894
189.126404	145.492157
189.162308	147.226044
191.102524	115.166603
193.122177	124.242233
195.137634	97.158676
197.134521	113.932991
199.147705	759.40448
199.156693	110.827339
201.162689	346.115082
203.142502	106.432137
207.136612	139.59407
209.131592	740.228088
209.155579	73.496742
211.136765	65.008354
211.145065	216.439514
211.147873	805.653015
213.162842	1590.663574
215.146057	71.914009
215.178055	389.593018
223.146393	198.649796
225.163452	367.877502
227.142532	976.84613
227.178909	706.278931
229.159302	788.845459
231.172699	187.604187
237.16362	189.968018
239.178619	189.718323
241.15654	254.761963
241.195007	611.070618
243.172028	486.7966
245.153275	1197.603027
245.190994	95.082008
253.193939	189.252457
254.20166	77.264786
255.16864	99.275543
255.175369	189.128448
255.213455	104.285011
259.170563	215.764954
261.185394	66.826767
263.181732	138.931046
265.192688	128.740845
273.181427	136.962219
277.197723	80.148636
279.212555	96.978806
281.188568	90.25769
283.23819	77.204842
293.227783	254.068558
295.204071	277.857849
295.244537	338.592773
297.22168	73.113396
299.199799	74.67289
309.257996	220.502258
309.2789	111.832596
313.213898	124.169464
319.241821	2198.431641
319.263184	76.932297
321.279694	77.967216
335.293304	75.762878
337.252289	7298.208008
338.272156	67.392258
349.310425	74.74614
355.262726	2814.764404
361.309326	137.301239
363.327057	77.219864
373.273682	206.396606
375.327911	232.55368
377.340485	116.514664
389.343353	89.203506
403.358826	85.428032
413.335022	117.803055
415.35675	328.58139
427.357697	85.565468
429.369049	250.921844
441.371948	89.162903
481.397675	104.098885
481.406494	106.845589
482.403992	81.662727
523.415771	119.854683
523.450256	38258.273438
541.417725	74.623306
541.431885	138.420837
541.460571	19784.021484
559.468262	759.767761
560.482361	137.492371
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429152
PEPMASS=577.481
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C36H64O5/c1-5-6-7-8-9-10-11-12-13-14-21-41-33(40)18-15-25(2)28-16-17-29-34-30(24-32(39)36(28,29)4)35(3)20-19-27(37)22-26(35)23-31(34)38/h25-32,34,37-39H,5-24H2,1-4H3/t25-,26+,27-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
INCHIAUX=SEMYELPJXLNKDD-QTOSBXDUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429152
SCANS=1848
20.716509	25.0
35.328342	25.0
35.567429	42.0
84.241646	39.0
96.099335	23.0
130.00116	36.0
136.3992	21.0
145.83902	35.0
155.021652	28.0
158.574844	27.0
159.11763	179.0
164.45932	30.0
165.13443	23.0
199.147232	67.0
205.555511	25.0
209.133743	128.0
217.154465	84.0
227.898026	36.0
238.061417	22.0
239.140442	77.0
255.216644	101.0
287.095917	31.0
302.658264	21.0
319.242767	126.0
337.253143	279.0
338.24826	54.0
340.440247	21.0
359.77121	25.0
425.521759	25.0
429.377167	49.0
432.974792	29.0
441.368927	54.0
446.376526	22.0
507.563507	25.0
523.412048	58.0
523.448425	651.543884
541.45166	69.0
542.472717	85.0
544.290771	23.0
551.334106	24.0
577.491821	57.0
863.980103	25.0
881.377747	21.0
884.192017	29.0
890.428589	21.0
930.886597	25.0
935.063599	23.0
957.077576	26.0
959.80835	21.0
1069.749756	35.0
1097.394775	29.0
1100.129028	31.0
1149.025757	23.0
1161.265625	33.0
1192.271606	30.0
1236.919922	23.0
1252.518188	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429154
PEPMASS=470.377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1-hepatanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H54O5/c1-5-6-7-8-9-16-36-28(35)13-10-20(2)23-11-12-24-29-25(19-27(34)31(23,24)4)30(3)15-14-22(32)17-21(30)18-26(29)33/h20-27,29,32-34H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
INCHIAUX=BCPIUNPFLQCAQA-WMDVUDLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429154
SCANS=1851
77.039879	257.0
81.071342	168.0
83.085274	212.0
85.066582	212.430435
91.054939	325.0
93.069778	479.345276
95.085587	783.679993
97.101067	193.0
101.059731	3087.429688
105.07045	1096.296509
107.08548	1215.909912
109.065742	241.0
109.101189	928.061218
117.069016	243.0
119.085884	1018.088379
121.101944	702.34491
123.079445	396.464478
123.117966	432.538452
127.075958	652.0
131.085892	1659.0
133.100433	1762.576782
135.078751	228.0
135.118683	495.516937
137.095535	167.0
141.069687	185.0
141.089569	439.423065
143.085678	661.0
145.100967	2689.857178
147.116287	1763.817505
149.097275	428.0
149.131104	436.0
151.111404	151.0
155.083389	256.0
157.099701	1249.977417
159.117126	3223.240967
160.12619	157.0
161.097916	158.39241
161.132019	1479.328369
163.146973	220.0
165.125717	240.0
169.102158	788.293335
171.116669	1257.424561
173.096191	301.0
173.133881	1714.321411
175.112045	460.966492
175.14772	559.0
177.125626	566.364563
180.095001	189.0
181.100464	320.337128
183.116974	1462.533691
185.13179	2022.349976
186.141052	201.0
187.147446	914.891907
189.126801	724.214294
189.163574	626.0
191.108337	236.027023
195.116455	209.0
195.138565	278.0
196.125961	322.0
197.130798	898.310608
199.147705	3326.749512
199.169464	428.0
201.164093	1747.86853
203.142441	429.901642
203.180542	267.085571
207.141068	150.0
209.132523	3679.004639
209.155273	278.0
211.147949	5338.027832
212.155151	189.123535
213.126816	190.0
213.164108	4641.288574
215.143753	517.0
215.177826	1115.818726
217.157379	311.859283
221.152298	236.0
223.147217	878.057983
225.162613	1329.722168
227.143356	5150.249512
227.168533	200.0
227.179535	3295.034668
229.157898	3364.953613
231.175079	526.0
236.173141	163.0
237.160995	1294.713623
239.178436	1042.580078
239.19751	327.0
241.159409	515.0
241.19455	3417.406738
243.173599	1536.262939
245.153702	4477.563965
249.165756	181.0
249.186066	419.0
251.179947	150.0
251.199722	318.0
253.156693	329.892303
253.214203	276.221802
254.202606	450.181824
255.17424	1379.641113
255.207367	524.609009
259.170868	712.611389
261.181976	184.208145
261.188477	205.791855
263.18158	249.0
265.193604	627.073914
265.221008	143.0
267.173798	264.0
267.229706	214.0
269.183685	172.0
273.183075	522.219238
279.204834	169.5
279.231506	382.129028
281.190155	347.0
282.232269	162.0
284.212067	164.0
287.199036	152.065796
291.209442	196.0
291.229889	625.274902
293.222198	691.664917
293.231445	167.333328
293.245911	222.0
295.202423	616.994507
295.242462	1294.158081
299.195435	231.0
305.248108	504.0
309.220795	147.0
309.257202	650.891602
313.216095	528.621155
317.248535	150.0
319.241211	6713.139648
319.262573	436.139893
333.276398	434.239685
337.25235	15488.569336
343.263306	1178.27417
345.278687	1821.830444
353.243896	382.0
355.263855	6242.272949
359.295532	1379.033325
360.288544	147.0
371.292542	648.302612
373.27478	240.836838
373.305878	182.0
397.309692	169.075943
399.323669	249.0
411.31781	190.353653
453.317505	170.0
453.345612	176.274994
453.348572	157.0
453.372742	51769.707031
471.383362	5507.385254
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429155
PEPMASS=451.953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1-hepatanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H54O5/c1-5-6-7-8-9-16-36-28(35)13-10-20(2)23-11-12-24-29-25(19-27(34)31(23,24)4)30(3)15-14-22(32)17-21(30)18-26(29)33/h20-27,29,32-34H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
INCHIAUX=BCPIUNPFLQCAQA-WMDVUDLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429155
SCANS=1852
29.379578	24.0
38.689995	45.0
79.374092	44.0
89.060059	288.137268
102.89904	24.0
106.07589	74.0
109.098946	86.0
133.060867	85.0
133.08609	1194.893188
136.118179	90.0
145.10051	149.0
147.119125	58.0
149.353485	25.0
151.094574	173.0
155.083084	77.0
159.117676	155.0
171.114807	92.672134
173.134384	111.0
177.106186	65.0
177.111435	58.0
180.96106	42.0
185.132538	51.0
195.122955	45.0
195.128464	45.0
199.152802	45.0
201.164291	79.0
203.147903	62.0
209.130035	25.0
211.144562	182.0
211.152451	58.0
213.166626	148.0
215.142517	58.0
221.136032	72.0
225.163528	165.0
227.147934	90.0
229.156876	159.0
239.148254	1991.0
239.16333	88.0
241.190903	50.0
243.173416	126.556816
245.152725	67.0
255.181961	57.0
261.185669	31.0
263.201874	106.0
268.231049	90.0
271.168732	46.0
295.207031	31.0
295.240936	52.0
299.199158	71.0
300.408691	33.0
331.351959	27.0
337.238281	71.0
337.245544	100.0
337.254944	225.0
337.270905	86.0
341.238068	73.0
343.260529	45.0
345.276093	55.0
351.472931	24.0
355.2677	66.0
359.297882	67.0
360.068848	24.0
370.430206	31.0
371.119873	37.0
381.158142	65.0
385.305084	50.0
398.185608	21.0
407.307678	93.0
408.32782	88.0
411.718231	85.0
411.734253	21.0
424.46814	68.0
451.940796	79.0
453.298462	259.495422
453.317688	5743.591309
453.35144	29.0
453.373962	358.0
453.393463	25.0
453.412354	71.0
453.427063	40.0
457.725281	26.0
468.23175	31.0
528.612183	21.0
537.802795	21.0
627.788208	21.0
665.071777	24.0
723.101074	25.0
743.994995	23.0
772.312866	21.0
867.905579	24.0
927.046387	23.0
981.315491	21.0
1064.80835	22.0
1174.094238	29.0
1252.891846	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429157
PEPMASS=507.403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H54O5/c1-5-6-7-8-9-16-36-28(35)13-10-20(2)23-11-12-24-29-25(19-27(34)31(23,24)4)30(3)15-14-22(32)17-21(30)18-26(29)33/h20-27,29,32-34H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
INCHIAUX=BCPIUNPFLQCAQA-WMDVUDLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429157
SCANS=1854
199.147461	95.032272
211.14682	78.226425
319.245331	72.892075
337.255981	137.63623
355.259247	205.733231
453.373413	959.057495
471.390594	100.294014
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429160
PEPMASS=493.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-26,28,31-33H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
INCHIAUX=VYZDIMDXKZARMM-LLQDBGJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429160
SCANS=1858
25.466637	23.0
39.757759	30.0
44.54874	21.0
58.666641	25.0
64.450066	21.0
85.102325	64.0
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90.397682	21.0
113.13839	27.0
118.124672	61.0
119.085297	69.0
136.77742	23.0
142.978043	43.0
143.084244	65.0
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146.468811	32.0
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148.851089	24.0
157.102234	45.0
159.119522	106.0
171.118912	100.0
173.130493	65.0
181.960541	27.0
186.135376	87.0
191.145203	60.0
194.250137	26.0
201.162888	49.0
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213.164108	220.0
223.146271	102.0
227.177689	49.0
237.161041	57.0
237.392059	23.0
241.155655	43.0
241.192978	76.398552
245.153931	149.0
250.188248	74.0
251.20369	91.0
263.821716	23.0
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273.178497	124.0
313.217682	79.0
319.233948	107.0
319.244934	101.0
353.252808	49.0
354.247467	92.0
355.262085	1702.976074
355.270782	95.057152
356.045502	31.0
356.289429	31.0
373.265778	114.84314
373.286072	67.0
399.314545	26.0
420.636932	34.0
439.355377	538.82196
451.305481	42.0
457.362274	154.0
470.795105	21.0
493.287903	58.0
493.307159	120.0
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562.529175	46.0
577.012939	27.0
604.605042	26.0
632.796814	21.0
652.140564	25.0
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763.034668	22.0
793.231262	23.0
808.072449	26.0
813.992798	27.0
814.423584	29.0
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834.042053	23.0
855.226624	34.0
871.874878	22.0
970.782654	32.0
1136.305298	22.0
1257.159668	26.0
1265.422241	24.0
1298.821655	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429162
PEPMASS=476.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=DLYVTEULDNMQAR-SRNOMOOLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429166
SCANS=1866
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429170
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429172
PEPMASS=480.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_2-amino-2-methyl-1-propanol [M+H]+
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426.361389	974.775269
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427.319824	188.059036
444.320068	268.639313
444.347076	46558.117188
462.357605	20089.623047
480.367981	15074.31543
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429173
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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425.277588	227.872757
425.305176	60670.628906
443.315704	31621.125
461.326599	1197.55835
479.3349	498.140503
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429174
PEPMASS=423.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429174
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425.305176	60670.628906
443.315704	31621.125
461.326599	1197.55835
479.3349	498.140503
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017429176
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273.18573	1258.561523
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281.226471	813.74408
283.203949	225.216568
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287.199097	509.257538
293.22699	413.603271
295.204895	1342.772461
295.241486	854.7995
297.185272	629.936401
299.200439	833.123413
301.21524	543.270935
309.258606	578.765503
313.214752	1673.752563
317.210175	946.156128
319.24231	5145.97998
331.225311	558.950989
335.237183	391.082489
337.251831	19159.445312
339.227539	248.818222
339.232635	469.299835
353.247253	2438.956299
354.254456	5175.187988
355.263092	50276.226562
365.245453	319.57309
371.258392	468.300659
373.273468	5368.54834
391.281311	276.35437
407.294434	1719.802124
425.277588	227.872757
425.305176	60670.628906
443.315704	31621.125
461.326599	1197.55835
479.3349	498.140503
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429177
PEPMASS=488.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-27(36)37-13-5-4-6-21(33)17-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(32)14-19(29)15-25(28)34/h18-26,28,31-35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
INCHIAUX=WTCWGRKQQTWUEA-PPWCZQRUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429177
SCANS=1880
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281.184631	202.260681
281.193268	90.262787
281.226257	76.749435
283.202911	156.52269
293.220032	136.086731
293.225372	310.119415
295.204651	813.917358
295.237823	214.975113
295.243256	305.41333
309.203857	84.468079
309.257019	526.257751
313.211212	153.538208
313.21817	314.07431
319.242004	3711.579346
337.252411	14251.920898
338.258942	303.648895
345.240814	72.627419
351.250793	70.606819
355.262421	4577.339355
357.243561	102.715309
363.250275	289.10849
373.274384	366.647552
377.269257	321.355713
389.2724	110.722824
411.28894	77.617065
453.336792	4763.623535
470.331024	87.909042
470.338959	81.038452
471.326355	85.286674
471.346436	29690.654297
471.372711	72.637039
489.333252	113.962914
489.356903	13493.545898
507.368286	637.190918
525.375549	367.308624
525.381104	94.160492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429178
PEPMASS=469.928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-PPWCZQRUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429178
SCANS=1881
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121.101707	491.276489
123.080841	327.725922
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128.061783	98.698586
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133.100433	495.6409
133.105164	97.926804
135.100433	75.36113
135.115692	299.368561
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155.086731	214.690186
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281.193268	90.262787
281.226257	76.749435
283.202911	156.52269
293.220032	136.086731
293.225372	310.119415
295.204651	813.917358
295.237823	214.975113
295.243256	305.41333
309.203857	84.468079
309.257019	526.257751
313.211212	153.538208
313.21817	314.07431
319.242004	3711.579346
337.252411	14251.920898
338.258942	303.648895
345.240814	72.627419
351.250793	70.606819
355.262421	4577.339355
357.243561	102.715309
363.250275	289.10849
373.274384	366.647552
377.269257	321.355713
389.2724	110.722824
411.28894	77.617065
453.336792	4763.623535
470.331024	87.909042
470.338959	81.038452
471.326355	85.286674
471.346436	29690.654297
471.372711	72.637039
489.333252	113.962914
489.356903	13493.545898
507.368286	637.190918
525.375549	367.308624
525.381104	94.160492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429180
PEPMASS=525.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-PPWCZQRUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429180
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429180
SCANS=1883
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81.069969	889.629089
85.064888	219.331924
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121.101707	491.276489
123.080841	327.725922
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471.326355	85.286674
471.346436	29690.654297
471.372711	72.637039
489.333252	113.962914
489.356903	13493.545898
507.368286	637.190918
525.375549	367.308624
525.381104	94.160492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429181
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=PNRQHDNKKUNJAY-OCCHXLOTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429181
SCANS=1885
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241.195007	992.685913
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245.151276	240.141312
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253.195389	908.0
255.171768	1073.443237
255.213577	425.140839
263.178986	551.0
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269.185333	208.706894
277.179779	220.0
277.192719	251.0
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281.189789	453.789459
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293.225189	722.26532
295.205261	1544.039795
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303.194244	140.0
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309.257324	812.056335
309.265411	159.402313
319.2258	799.0
319.240936	6171.111816
331.228241	363.0
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355.261047	1337.137085
359.255463	194.0
373.269165	279.238647
395.288055	269.0
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413.304993	56746.136719
414.330658	175.0
431.315277	18699.714844
449.328979	292.907501
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429183
PEPMASS=453.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FLUDIVNHJCQDDD-HZAMXZRMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429183
SCANS=1887
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772.312866	21.0
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1252.891846	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429186
PEPMASS=541.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RZGIHZBRNQHWOU-HKTKHSLASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429186
SCANS=1890
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381.282501	266.2323
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508.108276	88.0
523.355957	114.949997
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542.354309	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429189
PEPMASS=548.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=ZZXXFFPNAKGVPL-BCTGSCMUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429189
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610.204041	17.876356
610.322083	14.024045
610.586731	24.966183
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429191
PEPMASS=585.399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=ZZXXFFPNAKGVPL-BCTGSCMUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429191
SCANS=1896
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337.252838	10796.798828
355.26413	1646.721313
399.289581	767.87738
531.365967	7968.83252
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429195
PEPMASS=571.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-14-23(35)28(39)27(38)22(34)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(32)10-16(29)11-21(26)33/h13,15-24,26-28,32-36,38-39H,4-12,14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,26+,27-,28+,29+,30-/m1/s1
INCHIAUX=LWZQTIJQYFMOCA-IKGYCQPYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429195
SCANS=1901
85.028618	44.519707
97.02758	306.545258
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105.069695	47.818291
107.085892	60.641472
109.028648	157.125793
119.085815	33.025166
123.117325	31.886425
127.038864	428.495392
135.117859	34.695023
137.098145	22.027388
145.048462	212.178253
145.099411	83.217529
147.115814	85.929901
149.09285	18.203821
157.101013	61.282448
159.114441	216.391357
171.11554	46.154465
173.133301	51.631355
175.112549	22.953606
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187.111755	40.632725
191.143188	56.448898
197.135544	29.447054
199.057281	55.753048
199.148193	55.601383
201.16391	104.771347
211.142288	58.686642
213.162537	123.307419
221.146637	46.377449
223.146744	56.462048
225.164688	63.033344
227.142914	206.320038
227.176682	59.986271
227.182251	66.99971
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239.178024	30.925783
241.156509	58.691643
241.191269	79.776009
243.174423	100.203651
245.154678	77.480194
253.153214	34.946915
254.199036	21.233421
255.173325	44.037876
263.068451	32.919518
269.187134	35.015606
295.202972	86.780045
295.238586	48.167088
299.199188	36.039356
309.260284	35.024994
313.214233	21.461729
313.250793	53.110222
319.243164	426.965393
335.231201	22.806166
335.239716	66.124657
337.245972	174.537064
337.252747	973.449768
338.260132	57.237316
354.253143	71.638229
355.240936	29.587452
355.26236	2857.907227
355.288208	72.372505
356.260132	175.929932
356.27066	133.108353
372.2612	28.265148
373.260345	35.625717
373.2724	3199.961914
391.213989	59.991596
391.284332	708.140686
409.293518	170.299438
445.276581	24.865692
463.28363	141.884872
467.13208	65.927399
469.11557	27.841946
481.294891	1155.249023
487.295288	42.658928
487.311859	37.660404
499.304382	4937.45166
500.327057	33.423344
512.142639	36.247177
517.285217	27.739849
517.315002	4748.264648
517.342285	41.203583
535.325867	1626.117188
542.159241	45.479992
553.316406	68.757187
553.336853	2274.33252
553.381836	37.853081
553.410645	23.925413
554.353271	41.529705
571.340027	23.735249
588.371765	96.594307
589.43103	235.400696
1038.420288	15.235332
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429199
PEPMASS=563.948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,34+,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-TXZFJKQYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429199
SCANS=1906
93.070358	70.963844
95.049202	81.216507
107.049995	74.314331
121.105911	173.066772
125.096893	68.340286
133.099228	98.185448
135.080444	823.34552
147.115875	174.3862
159.116302	195.942993
175.14563	72.242462
185.13591	158.474274
187.144302	75.194862
199.146866	302.561432
209.133163	141.288513
211.146027	305.968506
213.16275	523.263733
215.179642	69.968941
223.150818	60.783497
227.14325	301.845154
227.18129	178.319427
229.159378	103.137199
237.162704	112.407051
319.242798	162.744034
337.252808	1039.173096
565.368347	4048.726318
565.404175	73.834961
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429200
PEPMASS=619.391
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,34+,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-TXZFJKQYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429200
SCANS=1907
21.575802	29.0
31.17367	22.0
31.210039	21.0
32.647789	27.0
40.513466	27.0
43.470722	25.0
48.464584	27.0
65.624504	23.0
92.839859	39.0
139.319656	49.0
139.957413	32.0
140.068176	1873.972046
140.076492	104.0
151.003937	24.0
158.070816	71.0
196.069565	40.0
210.593658	34.0
212.092575	52.0
215.103455	90.0
233.172668	75.0
233.193771	28.0
239.855042	23.0
279.277466	24.0
291.150818	39.0
293.208374	52.0
308.434082	22.0
315.050354	27.0
353.148956	23.0
373.816193	29.0
412.477356	23.0
413.269257	39.0
416.049896	23.0
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439.931549	21.0
448.682953	21.0
502.470459	37.0
546.876526	31.0
619.369324	37.0
619.381592	43.0
619.393921	193.0
619.484741	115.0
620.428101	44.0
638.381165	29.0
642.90625	25.0
656.443604	23.0
691.989746	22.0
855.676819	25.0
882.546875	40.0
939.440491	21.0
944.958557	34.0
1007.634705	25.0
1024.220459	21.0
1086.947632	21.0
1132.274536	27.0
1246.85376	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429203
PEPMASS=464.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_hydroquinone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O6/c1-17(4-11-27(35)36-21-7-5-19(31)6-8-21)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(32)14-18(29)15-25(28)33/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3/t17-,18+,20-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
INCHIAUX=VHSYUZHRIKAAHO-SPAMUSSJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429203
SCANS=1911
105.069481	157.115753
109.098953	84.191643
111.043411	175.155624
119.084862	179.922195
123.043419	197.645065
131.085648	153.385208
133.101151	190.098923
143.084518	204.40358
145.101059	276.609039
147.117996	122.778358
149.09523	60.273293
157.103149	145.610962
159.117096	209.888016
161.094742	103.963974
161.131577	114.929871
171.117462	193.239182
173.094147	100.345345
173.134735	88.531616
183.114944	106.151779
185.13118	132.502884
187.149338	113.377525
189.165009	101.237267
193.082458	175.45755
209.131424	248.616501
211.148346	263.488647
213.163086	256.664825
215.142014	221.829025
223.145203	74.423149
225.160477	115.221909
227.143707	474.380402
227.179276	206.328064
233.117798	60.345341
237.161682	66.119591
239.176346	119.453415
241.196335	128.279053
254.2005	143.992325
255.175568	203.798767
295.23175	52.734386
319.170013	199.483337
319.243225	549.384521
337.253967	962.373108
365.208862	79.688766
379.230743	53.119591
446.356873	49.884247
447.287567	2460.271484
464.368652	73.580688
465.295593	45.385204
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429204
PEPMASS=445.87
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_hydroquinone [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O6/c1-17(4-11-27(35)36-21-7-5-19(31)6-8-21)22-9-10-23-28-24(16-26(34)30(22,23)3)29(2)13-12-20(32)14-18(29)15-25(28)33/h5-8,17-18,20,22-26,28,31-34H,4,9-16H2,1-3H3/t17-,18+,20-,22-,23+,24+,25-,26+,28+,29+,30-/m1/s1
INCHIAUX=VHSYUZHRIKAAHO-SPAMUSSJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429204
SCANS=1912
93.070503	92.545113
95.086502	75.610306
119.088638	129.752548
133.101685	109.319946
145.09874	88.074295
157.100906	68.222893
159.116486	94.378311
183.115555	92.218346
187.111603	131.630783
195.118927	40.686882
199.146378	141.905228
209.130249	82.351021
211.148651	129.046997
225.161285	103.605759
229.161255	60.619411
239.178696	90.705086
241.193024	75.770279
319.243439	80.482704
337.248566	150.069748
339.197845	55.002274
351.191986	47.695984
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429206
PEPMASS=624.419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H60O6/c1-23(31-10-11-33-39-34(22-37(46)42(31,33)4)40(2)17-15-26(43)20-25(40)21-35(39)44)5-14-38(47)48-27-7-9-28-24(19-27)6-8-30-29(28)16-18-41(3)32(30)12-13-36(41)45/h7,9,19,23,25-26,29-35,37,39,43-44,46H,5-6,8,10-18,20-22H2,1-4H3/t23-,25+,26-,29-,30-,31-,32+,33+,34+,35-,37+,39+,40+,41+,42-/m1/s1
INCHIAUX=XDMNSSMMDOTHGZ-PUWMSCPDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429206
SCANS=1914
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509.107361	23.0
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626.340393	29.0
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671.829224	23.0
728.156189	27.0
763.727051	27.0
845.946472	29.0
855.278564	24.0
859.07428	23.0
865.895264	25.0
920.125854	22.0
927.55719	29.0
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1002.532959	23.0
1005.490479	25.0
1022.708496	24.0
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1255.187378	31.0
1257.366089	31.0
1267.486938	29.0
1267.9823	25.0
1281.17749	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429207
PEPMASS=605.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid_estrone [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H60O6/c1-23(31-10-11-33-39-34(22-37(46)42(31,33)4)40(2)17-15-26(43)20-25(40)21-35(39)44)5-14-38(47)48-27-7-9-28-24(19-27)6-8-30-29(28)16-18-41(3)32(30)12-13-36(41)45/h7,9,19,23,25-26,29-35,37,39,43-44,46H,5-6,8,10-18,20-22H2,1-4H3/t23-,25+,26-,29-,30-,31-,32+,33+,34+,35-,37+,39+,40+,41+,42-/m1/s1
INCHIAUX=XDMNSSMMDOTHGZ-PUWMSCPDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429207
SCANS=1915
95.087395	76.957947
105.069214	100.027206
117.072372	63.429504
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131.08403	100.03463
133.065994	57.032154
133.101151	336.289398
135.115646	151.317703
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137.134781	71.506187
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149.096207	363.209991
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157.064362	84.071732
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159.079178	209.240295
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171.118103	191.311661
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175.112534	158.17067
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661.444519	83.908478
662.445679	70.901062
678.472473	18912.994141
678.894531	48.508656
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429209
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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515.30011	14504.851562
533.311768	2307.653809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429210
PEPMASS=477.86
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429212
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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409.200806	490.314545
411.216217	579.098022
423.217621	1181.706543
425.231232	811.28009
437.232025	4669.828613
451.24649	411.069244
461.266571	1199.380615
479.279297	184995.421875
479.305481	900.163452
479.885162	1010.710938
497.289795	39505.652344
515.30011	14504.851562
533.311768	2307.653809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429213
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429213
SCANS=1923
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313.200256	27.0
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656.410828	35.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429214
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
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INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429214
SCANS=1924
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51.537636	41.266216
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125.023529	17121.753906
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128.961884	117.905403
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137.024811	150.958771
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139.038376	521.725891
140.019714	78.384468
140.047134	29447.384766
140.959549	109.929054
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146.960022	554.978149
154.063538	354.375641
155.07132	686.656738
182.064117	73.082771
183.06665	142.798981
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429216
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429216
SCANS=1927
39.023296	70.965172
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253.158813	7622.563477
271.167145	504.143372
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429217
PEPMASS=372.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429217
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429217
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319.243225	802.980469
337.251312	1347.258911
355.262848	26779.751953
373.273651	1852.356323
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429218
PEPMASS=353.845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholic-acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1
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INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429218
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355.263	21749.146484
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429221
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SCANS=1933
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429222
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429223
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429223
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END IONS

BEGIN IONS
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1264.312134	21.0
1291.732056	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429228
PEPMASS=479.375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H50O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-25,27,30-32H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
INCHIAUX=UYVJUYMDJMZGJD-GKMFOADASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429228
SCANS=1941
21.635227	48.0
23.505617	31.0
81.07032	133.0
85.063087	125.0
95.083557	105.0
101.060349	170.0
105.06955	222.0
107.083847	107.84832
107.086349	53.15168
107.820946	32.0
109.099945	262.172333
115.076599	86.0
117.066444	53.0
119.084671	139.0
121.098419	89.0
121.10276	81.0
123.078163	98.0
129.06665	50.0
131.083862	151.0
132.402481	54.0
133.095932	44.0
133.099594	156.0
135.116013	103.0
141.088242	92.0
141.094101	76.0
147.046036	63.0
147.084335	103.0
147.11467	408.508362
147.150146	39.0
150.507217	31.0
155.081879	261.0
157.099899	72.0
157.106079	74.0
159.118195	144.0
161.132599	200.0
163.069489	65.0
163.109802	56.0
167.084274	48.0
167.105957	105.0
169.123459	121.0
171.113739	160.0
173.093506	69.0
173.131241	125.0
173.134705	106.0
173.141541	90.0
173.229843	99.0
175.110611	95.0
175.146729	48.0
179.08609	60.0
181.101425	67.0
185.121597	84.0
185.132339	299.0
187.110596	230.0
187.14621	81.0
189.126053	307.975616
189.1633	145.0
189.172333	35.0
193.120605	129.0
195.138336	55.0
197.136124	188.0
199.148163	324.0
201.127945	70.021126
201.165222	185.0
207.137955	79.0
209.132278	96.0
211.170563	55.0
213.166382	405.903046
223.146942	279.0
225.164581	109.0
227.139526	142.0
227.180206	255.0
229.16304	35.0
237.182816	39.0
239.181244	148.0
239.186417	93.0
241.197403	430.166656
244.182755	79.0
246.654373	31.0
251.201569	75.0
255.178375	82.0
259.171539	190.0
259.218201	75.0
263.202118	118.0
263.207733	73.0
265.197601	142.0
277.194061	40.0
277.21814	305.0
282.236969	47.0
293.225708	50.0
295.246521	66.0
309.223663	42.0
311.241333	71.0
313.223602	92.0
315.236725	43.0
317.251007	104.0
319.241241	319.0
319.251495	206.937164
329.247559	62.0
331.266541	112.0
337.25769	637.719116
355.263672	446.486023
369.28653	56.0
371.299042	88.0
373.275055	47.0
383.297638	59.0
415.301147	79.0
425.344788	2264.544922
426.298889	47.0
426.31723	67.0
426.333527	51.0
428.859283	35.0
443.354523	428.977142
444.336853	42.0
460.3237	56.0
460.378723	34.0
532.624512	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429230
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429230
SCANS=1944
37.007095	243.421783
39.022823	2249.075439
39.028637	85.421593
43.018669	199.62767
51.022358	143.753326
53.002151	178.798157
53.038048	235.860886
63.023724	150.471451
65.038666	8731.381836
77.038971	303.314209
79.055901	142.905914
81.033028	585.024963
92.027061	160.78241
92.902122	50.399075
93.033775	6769.783691
94.040573	258.996918
109.027969	220.865494
110.035027	1584.315063
116.931328	82.35424
125.057709	276.094086
134.990601	254.098511
154.132248	115.242012
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429231
PEPMASS=444.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-19(15-29)34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-18(30)12-17(27)13-23(26)31/h16-24,26,29-32H,5-15H2,1-4H3/t16-,17+,18-,19?,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=PKOOQHJFABGGIK-BWZLWLOOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429231
SCANS=1945
55.017387	84.944801
73.065208	172.197769
81.068893	106.254646
83.086266	37.756115
91.055679	38.413197
93.070305	64.095978
95.085716	60.63364
101.05954	91.566269
105.065758	34.679447
105.06897	247.981888
105.07209	71.720383
107.08358	23.54763
109.10096	70.116852
111.116508	39.893364
117.069016	36.465282
119.082138	59.636395
119.085335	179.269226
121.099953	148.388931
127.073616	1238.926758
129.06813	63.520164
131.083282	114.914185
133.100235	207.807571
133.102463	39.965206
135.116287	119.277466
141.090576	49.49646
143.083939	248.227951
145.098923	373.761566
147.115067	233.45787
149.095352	47.390629
149.131622	86.95488
157.098938	180.06073
159.115417	386.400848
161.131592	155.662354
169.101273	126.084961
171.114899	152.394608
173.130432	166.160797
175.146576	148.863647
181.119568	41.077633
183.115891	225.893661
185.127808	53.46677
185.132019	106.750671
187.110443	58.298672
187.147797	83.753273
189.127014	133.876709
189.162903	115.189781
197.131927	80.737358
199.1492	316.177429
201.163223	102.637245
205.122696	33.56588
207.137375	74.620026
209.131271	126.361473
209.136566	19.770473
211.142868	57.56765
211.15007	148.576492
213.160278	95.909149
213.165009	305.718628
213.171402	52.166374
215.141739	68.747177
215.178558	58.83007
221.154755	41.217175
223.147934	184.823212
223.1707	51.100163
225.165924	180.668442
227.146423	113.924416
229.160599	142.685486
231.175293	46.564865
237.16452	166.244995
239.183456	80.276718
241.163376	52.654243
241.197723	137.84819
243.17482	97.938339
245.080948	14.439401
245.155151	310.213135
247.171249	128.255142
249.185944	53.970772
251.18364	49.736195
253.199265	101.096153
255.176743	136.043304
259.173676	73.714005
263.182709	25.176916
265.193573	35.947372
267.218414	35.216953
269.193298	39.172451
273.188812	81.283112
277.196747	131.663788
279.209229	38.660725
291.21524	35.763817
293.228485	50.761108
295.207062	81.581291
295.245728	99.51992
299.202148	61.248829
309.261261	140.164017
313.220276	55.784981
319.228485	66.298317
319.245422	488.046295
319.252197	59.234188
321.268768	19.336781
327.273376	37.085571
329.253235	62.172993
333.247406	26.673059
337.25592	1455.667725
338.250305	61.81424
339.278717	50.345501
355.266418	1423.088501
373.273926	48.912689
373.279297	43.661942
409.31012	83.67453
427.32428	1857.527222
444.274017	24.934708
444.283417	20.347086
445.28067	94.60804
445.332886	2365.866943
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429236
PEPMASS=670.556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H78O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-29-34(45)30-50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(44)26-32(42)27-38(41)46/h31-39,41,44-47H,5-30H2,1-4H3/t31-,32+,33-,34-,35-,36+,37+,38+,39+,41+,42+,43-/m1/s1
INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429236
SCANS=1952
131.082718	108.072853
131.087524	68.878571
135.115097	155.132492
169.100357	113.420532
171.112564	52.183216
173.12822	55.55518
177.126205	90.805717
187.14679	96.245003
199.15123	97.620483
209.132568	373.548187
211.149139	192.28035
213.163696	369.801422
215.177246	108.919464
217.161575	83.792503
223.149689	199.550522
227.143814	570.012756
227.180954	285.480988
229.159561	483.718353
235.149811	72.878571
237.165314	224.469482
239.184753	126.723854
241.160614	81.239471
241.193237	160.327209
243.177063	277.771606
252.182465	69.994469
255.175735	658.353516
255.211472	57.396252
263.177979	85.633568
267.212067	130.977097
277.198761	125.27478
281.191132	216.811249
295.208008	558.803772
295.248383	104.265671
299.29837	204.515533
309.261963	264.91394
319.235138	118.030998
319.246124	2746.291992
337.255981	10213.0625
353.308838	646.88501
355.266541	2821.298096
411.291504	475.305298
505.421356	49.811249
635.537231	570.011047
653.550171	10729.126953
670.539368	83.925301
671.512756	39.048573
671.537354	336.932251
671.560303	7730.708496
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429237
PEPMASS=652.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H78O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-29-34(45)30-50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(44)26-32(42)27-38(41)46/h31-39,41,44-47H,5-30H2,1-4H3/t31-,32+,33-,34-,35-,36+,37+,38+,39+,41+,42+,43-/m1/s1
INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429237
SCANS=1953
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123.079361	376.930481
125.095184	398.615021
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131.084183	391.759888
133.099457	315.382324
135.114471	182.539322
137.09494	139.042206
141.161072	250.046661
143.084549	224.100006
145.099274	701.358582
147.113953	809.32489
149.094101	448.033203
149.129303	216.818985
151.109283	97.88166
155.083832	188.53978
155.180893	118.284004
157.099899	338.641296
159.114853	1113.44397
161.130508	724.292053
163.107254	193.547897
165.125824	147.1698
167.10495	128.01091
169.097931	301.225403
169.103271	150.024231
171.115921	650.486511
173.131119	824.285828
175.111618	545.894348
175.146729	254.129059
177.124146	127.488525
183.116745	434.574341
185.132202	602.434937
187.146835	625.254517
189.126984	737.939819
189.16275	438.4935
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201.124557	182.109207
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203.143311	215.385178
205.159515	177.891083
209.133636	1984.449585
211.148346	1687.306396
211.158951	113.250229
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215.144974	418.409119
215.178986	475.885529
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223.148697	1407.926636
225.163086	1585.251953
225.255951	226.252121
227.14418	3369.600098
227.180435	1416.518799
229.159256	2586.740723
231.17337	403.520538
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241.196915	906.762085
243.175629	1401.582764
245.157257	247.629654
247.170181	132.780518
249.164352	419.767639
251.18338	215.52832
253.19545	358.300934
255.176544	1763.265015
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259.171936	114.19677
259.20639	193.881912
263.180939	761.260925
265.19693	412.470215
267.176117	135.771591
267.214172	237.181702
269.192413	353.682526
277.196289	889.020081
279.213745	328.238831
281.191406	1189.535522
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283.209991	691.581299
291.213654	152.091339
293.229706	593.612061
295.208221	2391.456299
295.245239	754.558289
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309.227875	385.616638
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311.237305	243.391602
313.214447	102.858986
313.2211	131.282028
313.247162	130.90303
313.253906	128.59436
317.211975	104.469704
317.307373	863.758118
319.234192	177.468735
319.245239	16561.818359
327.26944	96.726906
337.255737	65715.109375
337.278198	95.151924
338.277954	165.496521
353.307709	916.363098
354.316315	97.619659
355.252747	102.832176
355.266571	15234.873047
371.257172	148.957291
373.276154	1420.986694
411.291656	3294.617432
413.307495	655.647278
429.301239	2023.542969
447.310944	1445.627441
465.397339	172.13208
479.410461	197.578918
491.408844	243.798401
505.426453	380.060944
545.45697	526.305603
559.461609	146.744781
635.538025	3197.223145
653.474243	130.86792
653.549438	92777.507812
654.256287	220.362885
671.490356	140.337631
671.558899	77623.03125
689.569519	6780.310547
707.580139	630.265686
724.60791	1808.244141
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429239
PEPMASS=707.581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H78O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-29-34(45)30-50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(44)26-32(42)27-38(41)46/h31-39,41,44-47H,5-30H2,1-4H3/t31-,32+,33-,34-,35-,36+,37+,38+,39+,41+,42+,43-/m1/s1
INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429239
SCANS=1955
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671.558899	77623.03125
689.569519	6780.310547
707.580139	630.265686
724.60791	1808.244141
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429242
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478.372986	79.838867
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429243
PEPMASS=457.909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-ethylphenol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BXUFFBFBPXMIFQ-IVLPRKQESA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429243
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429243
SCANS=1960
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DLYVTEULDNMQAR-GVFWELEYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429246
SCANS=1964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429248
PEPMASS=423.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_methyl 4-hydroxyphenylacetate [M+H]+
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429248
SCANS=1966
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145.100906	77.331764
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211.150879	39.197998
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296.231476	36.151569
319.246674	102.778038
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369.28064	167.131882
369.285492	362.809601
387.290497	116.183105
423.279205	41.38287
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429250
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
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INCHIAUX=NFMBZIZERPHVTI-MZKJNQSWSA-N
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SPECTRUMID=CCMSLIB00017429250
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315.180725	143.347763
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319.244232	1579.879639
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339.233948	757.462524
353.251007	3670.027344
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355.193146	230.459137
357.245178	78.471306
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381.204712	79.836128
393.209717	96.141769
395.221069	172.178299
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421.234558	75.478233
425.285614	217.75885
443.296906	545.915161
453.275757	80.830757
503.315674	6668.369141
521.325745	1072.537964
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429252
PEPMASS=557.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NFMBZIZERPHVTI-MZKJNQSWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429252
SCANS=1970
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149.058228	8405.783203
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453.275757	80.830757
503.315674	6668.369141
521.325745	1072.537964
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429254
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H]+
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INCHIAUX=QUHBUGREWSCNOM-JBCDWJPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429254
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557.355225	93.078529
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429256
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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535.323364	94.292305
535.37384	35.341675
535.410889	3417.375488
536.164673	39.138279
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429257
PEPMASS=515.896
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZEYZULDGDOGHBW-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429257
SCANS=1977
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81.033005	127.0
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85.043991	73.0
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171.119537	72.0
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175.111511	52.0
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180.092377	52.0
187.144135	140.0
197.130981	111.0
199.143478	51.0
201.134003	73.0
206.11113	102.0
207.137985	75.0
211.146912	136.0
213.162735	283.0
213.169006	244.0
215.17952	112.343971
217.07283	208.0
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225.1716	35.0
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235.653595	38.0
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241.159409	67.0
241.170135	90.0
243.177002	68.0
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259.127686	84.0
259.167389	44.0
261.188629	42.0
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285.155273	59.0
287.189941	57.0
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317.22821	89.0
317.237	65.0
319.241943	361.089752
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335.236877	144.936371
335.246521	60.827274
337.256775	480.949768
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351.188873	60.0
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355.262848	111.0
377.198853	78.0
388.278076	37.0
390.540466	57.0
391.234924	58.0
395.141815	45.0
399.215973	77.0
405.236511	137.0
439.27887	51.0
442.139099	154.0
445.257812	137.0
445.273285	59.0
445.289948	35.0
449.285858	47.0
456.112488	51.0
457.25946	37.0
463.2836	44.0
481.294861	144.0
485.171692	108.0
499.197571	35.0
499.305054	1827.691528
500.377625	58.0
517.192749	92.0
517.293762	47.0
517.315613	870.231506
999.932129	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429259
PEPMASS=571.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-14-23(35)28(39)27(38)22(34)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(32)10-16(29)11-21(26)33/h15-22,24,26-28,31-34,36,38-39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,24+,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=ZEYZULDGDOGHBW-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429259
SCANS=1979
85.029335	122.0
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105.067932	113.14888
105.070503	227.85112
109.02755	1800.081177
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127.037804	1682.015991
127.04213	130.983963
127.049141	125.0
133.100403	391.573761
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135.115036	436.0
141.091537	128.0
141.839325	102.0
143.082962	313.792694
145.041687	132.0
145.047501	477.0
145.098846	638.0
147.113754	816.157166
149.09433	111.0
157.09993	142.0
159.114075	638.0
161.132935	406.571442
163.059433	131.0
163.106384	175.0
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165.089981	140.0
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177.125671	182.605637
183.1147	173.0
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187.112091	323.0
187.149353	367.162781
189.125015	393.103119
189.131226	154.909088
189.162796	344.0
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199.059296	201.0
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349.25946	171.918472
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354.269867	191.0
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355.246094	113.0
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371.222473	118.0
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372.280273	123.0
373.276947	5748.837891
389.272461	215.196136
391.220306	206.194214
391.286957	1570.65332
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403.213959	118.0
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409.297394	394.156433
415.282471	238.199997
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433.293427	207.198273
445.262146	131.0
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463.286072	7438.427734
481.296326	8274.695312
499.306396	25935.318359
499.324249	186.518021
500.284943	173.0
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517.276489	202.368423
517.316162	24706.164062
518.305054	160.0
535.32666	8180.0
553.33551	9523.500977
554.322571	262.0
588.370911	306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429261
PEPMASS=424.92
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-amino-2-methyl-1-propanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23+,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-WBAZALSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429261
SCANS=1982
100.077446	241.453979
107.085312	107.634186
147.114273	83.245537
159.114746	107.557762
169.099869	142.388657
172.134171	188.994675
199.146561	329.715607
211.150101	64.084557
213.166718	102.475044
227.146774	97.191666
266.211639	81.754463
337.254883	822.037231
354.282654	80.41465
425.290985	449.036072
426.226501	35.237396
426.28186	54.382095
426.338104	1052.360962
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429263
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23+,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-WBAZALSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429263
SCANS=1984
72.081177	1611.418945
73.065002	163.330139
79.053902	440.441162
81.070198	695.62439
83.085098	223.496277
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100.075256	2857.938477
105.068977	1416.111694
107.084816	1680.793701
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117.069328	210.100052
119.084572	1719.234741
121.099869	1254.828979
123.07859	473.939362
123.114639	500.19104
125.096107	240.923813
126.09127	592.411621
127.072876	237.932999
128.104691	269.363007
129.065491	167.42067
129.068481	247.949722
131.083527	1390.396606
133.099487	1569.009766
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137.094467	415.850372
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143.084381	1511.141602
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145.09906	2416.7146
147.115265	3067.018311
149.094421	922.818665
149.131378	835.758545
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155.08461	562.733398
157.09938	1687.948364
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252.197388	492.197174
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255.210953	197.128571
257.192169	171.18634
258.18631	183.799896
259.208618	160.604889
263.182312	1171.125854
264.196533	782.08844
266.21637	404.175293
267.178131	280.727905
269.190613	310.120209
277.193115	204.285782
277.198608	625.193665
278.213501	1234.486328
281.193085	750.797058
283.209442	411.532898
291.213837	162.980865
292.228516	295.364258
293.230286	1047.11853
295.208313	1523.315552
295.245544	1870.168091
299.200562	162.449234
299.20755	243.120117
306.246429	417.676971
309.223907	346.964539
309.260376	656.354431
313.25882	269.106415
316.230957	313.973633
318.244659	684.75708
319.245911	10311.485352
330.246094	585.986816
332.264587	713.582703
337.256653	29571.197266
353.25116	261.516479
354.282623	2246.104492
355.266907	2780.5354
372.293121	358.178711
408.329285	1047.388672
409.313751	2121.470459
426.312103	303.692261
426.339539	101693.164062
426.365631	446.306488
426.90921	240.970428
444.349426	37181.894531
462.359436	17661.558594
480.369476	10382.606445
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429265
PEPMASS=442.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-24,26,29-32H,6-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=SMUDFKUCOJKQAL-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429265
SCANS=1987
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120.425117	34.0
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141.089417	87.0
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147.115463	171.0
154.077255	134.0
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162.026642	29.0
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215.172562	113.0
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245.1548	179.863007
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BEGIN IONS
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BEGIN IONS
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265.179932	94.540245
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454.348236	248.662048
471.318909	83.711487
471.348236	12452.751953
489.358032	4544.28125
507.36853	217.674515
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429273
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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480.30722	81.0
489.294281	80.0
489.357544	1962.724854
490.370361	219.0
507.360504	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429275
PEPMASS=467.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PNRQHDNKKUNJAY-JPMHHYLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429275
SCANS=1999
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429278
PEPMASS=453.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FLUDIVNHJCQDDD-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429278
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399.291412	6569.456543
417.302338	2344.86084
END IONS

BEGIN IONS
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PEPMASS=585.398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZXXFFPNAKGVPL-NURGHTNDSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429280
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567.390015	365.23114
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_benzyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FPYOLKTYFHLRKO-WYRVJTLMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429283
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429286
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429286
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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BEGIN IONS
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405.244141	65.892715
411.29245	66.433273
429.285187	46.653244
447.292175	10705.586914
447.31192	47.926228
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429303
PEPMASS=496.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O8/c1-16(4-7-27(36)38-25-15-37-19(14-31)12-23(25)33)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(32)10-17(29)11-24(28)34/h12,15-18,20-22,24,26,28,31-32,34-35H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429303
SCANS=2033
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36.000637	21.0
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46.416599	21.0
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299.00351	22.0
317.033173	48.0
349.810883	29.0
359.184479	60.0
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368.028687	33.0
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369.177704	52.0
378.144135	23.0
383.191437	52.0
388.245026	74.0
389.056122	31.0
389.063904	20.0
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395.730408	29.0
399.223846	40.0
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449.315094	30.0
479.276825	397.703033
497.289154	107.915581
497.312378	97.0
529.037476	27.0
555.74292	24.0
628.950989	20.0
663.877014	31.0
844.790344	21.0
908.906006	33.0
921.08551	21.0
940.999756	21.0
992.940063	27.0
1008.492676	29.0
1020.802979	27.0
1033.908081	23.0
1102.402832	26.0
1135.012817	21.0
1141.670532	37.0
1142.220703	25.0
1148.541748	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429304
PEPMASS=477.861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O8/c1-16(4-7-27(36)38-25-15-37-19(14-31)12-23(25)33)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(32)10-17(29)11-24(28)34/h12,15-18,20-22,24,26,28,31-32,34-35H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429304
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429304
SCANS=2034
125.023048	286.996918
133.100143	64.612457
159.116547	705.260132
161.127274	84.550163
199.149033	105.588188
213.166611	70.913429
227.183304	61.669498
239.179199	77.138351
319.243347	91.058128
337.253998	246.989487
369.175751	283.496368
380.259857	108.882103
479.278748	1287.178955
479.320221	43.899677
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429306
PEPMASS=533.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O8/c1-16(4-7-27(36)38-25-15-37-19(14-31)12-23(25)33)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(32)10-17(29)11-24(28)34/h12,15-18,20-22,24,26,28,31-32,34-35H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429306
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429306
SCANS=2036
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81.070099	631.682007
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93.071014	457.658356
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119.083908	1586.422852
121.099525	1123.283081
123.115311	505.277924
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127.037987	903.54541
129.068039	419.49292
131.08345	1301.530273
133.099411	2052.028564
135.115082	1178.003052
143.032303	3504.291016
143.083923	941.939331
145.099808	3867.895752
147.115372	1601.80835
149.130829	632.062683
156.092316	262.244049
157.099808	1686.329102
159.115433	8605.269531
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163.110825	205.529388
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165.089264	177.400681
169.099518	594.992126
171.11557	1868.072754
173.131592	1812.263306
175.110123	322.917969
175.147415	1004.123718
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183.116104	1007.379883
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185.094238	238.746399
185.132294	2035.841431
187.111496	635.791199
187.147705	1131.808228
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197.13176	758.896423
199.148071	4060.813965
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211.148651	711.773865
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323.170654	509.709717
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331.157715	1607.652588
333.172607	894.521667
335.239624	922.760925
337.256622	4026.529541
343.158508	291.97348
345.172638	859.421204
347.189514	266.081726
351.163208	655.557922
353.25	1318.76416
353.254211	204.548676
355.157501	340.30545
357.17334	1517.038086
359.187317	835.655212
361.20462	281.893982
369.173126	7731.32959
371.188782	2791.243652
373.204407	589.776489
383.188873	2433.359375
385.204712	2276.537842
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397.204834	693.431702
399.218414	775.075439
411.219971	253.908234
423.21814	927.63501
425.234833	981.078186
437.234833	3333.559814
443.256531	178.865311
451.248901	206.690765
461.270355	612.319458
479.251251	287.97467
479.280579	111132.046875
479.30603	373.735931
479.886017	526.084656
497.290741	19479.541016
515.299683	4781.705566
533.309448	1713.083374
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429309
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429309
SCANS=2041
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43.017838	5010.592773
43.025219	80.506721
50.015331	153.472839
51.023426	1358.155762
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63.02335	493.986816
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93.033501	521.478088
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106.990997	28.415546
107.048492	24712.892578
111.043091	502.247864
135.042969	10054.660156
137.02005	121.058556
152.060638	99.292229
153.054062	3325.644531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429310
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429310
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429310
SCANS=2042
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32.620018	43.551113
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38.015079	209.860901
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100.953468	334.720459
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108.056122	112.342682
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121.027763	473.839996
122.035606	192.409256
123.042793	13625.844727
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124.051025	953.229004
125.022011	23945.214844
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139.072495	64.276001
140.045746	29637.675781
146.959213	352.474274
154.059158	120.667862
155.069199	1579.01123
174.965378	182.334457
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429312
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429312
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201.127319	3574.651123
209.096954	991.958008
211.112442	4293.606934
212.112991	24.634514
213.12883	7210.536621
223.112793	187.8853
224.119141	275.488861
224.126343	78.515297
225.129196	1044.435669
251.143417	66.348991
251.152481	74.176643
253.161179	17026.724609
254.180786	57.96191
271.159271	64.064514
271.172607	1718.746216
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429313
PEPMASS=221.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C
INCHI=InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
INCHIAUX=NLZUEZXRPGMBCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429313
SCANS=2046
26.694876	21.0
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996.939026	23.0
1053.744629	21.0
1079.989502	21.0
1164.775635	21.0
1296.097412	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429314
PEPMASS=353.849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]([H])2C1
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-UTLSPDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429314
SCANS=2047
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354.227722	86.0
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355.277679	67.0
356.131805	43.0
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389.96936	27.0
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400.713593	27.0
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528.114258	35.0
601.392578	39.0
655.918396	37.0
666.727356	31.0
801.796326	34.0
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832.891235	39.0
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855.809387	25.0
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875.946228	31.0
907.701721	24.0
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920.792053	49.0
951.476379	25.0
997.895691	32.0
1099.152222	35.0
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1176.21875	25.0
1231.858276	30.0
1270.065186	29.0
1273.034546	31.0
1299.388672	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429317
PEPMASS=289.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429317
SCANS=2051
55.054764	212.254105
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199.152222	118.682312
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271.164703	69.454979
271.208008	2313.285156
271.220734	66.086266
289.222443	96.265228
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429319
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429319
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429319
SCANS=2053
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429320
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=YSXDLJZIBPEGFT-GOLDWZQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429320
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429321
PEPMASS=453.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-Chenodeoxycholic-acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H44O6/c1-15(10-23(31)32-14-18(29)13-27)19-4-5-20-24-21(7-9-26(19,20)3)25(2)8-6-17(28)11-16(25)12-22(24)30/h15-22,24,27-30H,4-14H2,1-3H3/t15-,16+,17-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=GRFUYWHWRUDCAX-SIFGSPKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429321
SCANS=2055
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89.056824	137.576736
89.059998	1659.423218
89.064117	83.0
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90.557449	24.0
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103.038193	104.0
121.083443	136.0
124.924004	26.0
129.639664	27.0
133.068985	32.0
133.082916	2116.703369
136.309174	27.0
151.090637	539.057312
171.37822	22.0
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177.105423	955.063049
187.028183	81.0
195.118607	461.486481
195.133575	153.0
197.180756	63.0
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219.122162	71.0
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239.150543	6828.689941
239.26506	38.0
240.10994	35.0
242.223282	57.0
249.96666	23.0
267.152771	90.0
292.466492	26.0
293.224701	95.0
299.891113	23.0
327.393768	26.0
333.295532	48.0
333.324341	54.0
348.415192	29.0
384.258148	51.0
392.275146	51.0
405.54953	39.0
407.311066	71.0
407.321014	61.0
407.34491	53.0
436.314087	62.0
443.053619	27.0
452.172424	69.0
452.417694	47.0
452.895905	25.0
453.227448	46.0
453.30719	28.0
453.336578	36.0
455.225464	36.0
485.800446	27.0
486.124115	23.0
498.982941	33.0
505.999664	42.0
517.30426	29.0
545.977173	39.0
550.389954	29.0
559.540466	29.0
591.884949	33.0
603.976013	24.0
617.709351	41.0
681.193542	54.0
685.393494	23.0
694.095215	22.0
730.63916	23.0
735.392212	29.0
735.807617	25.0
751.053345	23.0
751.448853	31.0
780.851562	25.0
791.508911	26.0
802.758545	24.0
864.964722	27.0
972.59259	25.0
991.367371	29.0
1050.814087	27.0
1056.221069	36.0
1102.308105	25.0
1199.282959	27.0
1229.301758	25.0
1231.856812	28.0
1265.875122	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429322
PEPMASS=503.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-Chenodeoxycholic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H42O7/c1-16(10-26(34)36-25-15-35-19(14-30)13-23(25)32)20-4-5-21-27-22(7-9-29(20,21)3)28(2)8-6-18(31)11-17(28)12-24(27)33/h13,15-18,20-22,24,27,30-31,33H,4-12,14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24-,27+,28+,29-/m1/s1
INCHIAUX=CJTAEJMPVLHPJH-HBNNKHRESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429322
SCANS=2056
143.112762	12199.668945
388.330414	405.585449
503.270477	186.908051
503.292511	8368.204102
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429325
PEPMASS=463.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O5/c1-16(6-9-25(32)33-18(3)17(2)29)21-7-8-22-26-23(11-13-28(21,22)5)27(4)12-10-20(30)14-19(27)15-24(26)31/h16-19,21-24,26,29,31H,6-15H2,1-5H3/t16-,17?,18?,19?,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=OJNSNZDQYJJGTM-JMSKYNAKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429325
SCANS=2061
31.553898	102.0
35.457317	119.0
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45.146492	97.0
73.162872	725.1698
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90.80909	101.0
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121.180237	369.0
121.182854	551.618225
131.162811	160.0
133.17868	183.0
135.191193	207.0
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137.172684	127.874031
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149.201721	550.0
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199.2005	580.664368
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253.194489	71.0
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325.237793	358.0
325.272736	1092.102051
331.259827	476.263397
335.251709	172.0
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343.24054	162.0
343.277435	227.0
345.253754	92.0
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357.287201	107.0
357.300262	161.428574
363.250854	47.0
367.265381	159.0
367.275146	5146.409668
369.291687	118.0
371.27121	259.0
371.309875	324.743896
373.289551	227.0
376.784088	31.0
381.290222	3231.559326
383.303101	343.0
399.297424	3139.387207
417.306946	250.708328
417.337555	140.0
427.329132	156.13266
429.345459	111.0
445.298981	81.762497
445.335419	861.746643
463.282684	2265.906494
463.312225	70.0
463.338898	235.479996
463.376312	103.0
481.292206	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429326
PEPMASS=368.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,21-,23+,24+,25-/m1/s1
INCHIAUX=XHRLTYUHWGHDCJ-MNNSDXOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429326
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429326
SCANS=2063
55.156231	46.654945
91.145737	31.591816
109.185318	38.692032
123.196945	45.511185
139.185638	41.997803
151.185944	31.803541
165.190399	88.073494
221.131958	88.901215
239.134537	82.840691
277.246765	198.189453
295.252686	35.263485
369.209198	531.549805
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429327
PEPMASS=405.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=XHRLTYUHWGHDCJ-MNNSDXOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429327
SCANS=2064
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183.19429	1033.561768
185.174927	1565.041016
191.201385	103.580566
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199.201385	71.482285
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211.179535	198.794266
217.246063	106.710869
221.198578	491.288025
225.263687	62.269714
231.253464	229.606644
239.205017	170.346619
241.183838	914.205383
241.237854	241.00267
245.177032	189.828568
249.261032	93.43885
257.211456	143.635406
259.189209	1003.081421
259.241364	779.080444
267.191711	254.894806
277.247192	8608.651367
285.194336	164.040939
295.253967	2941.737305
333.263184	91.220573
351.269104	863.100769
369.277557	1266.383179
387.283752	593.15741
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429328
PEPMASS=447.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=RZHRFOPCEUQCGQ-PFCQQQNPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429328
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429328
SCANS=2066
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295.266693	523.152832
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297.247681	3594.827148
299.230957	84.0
299.261536	2561.428711
303.254303	82.0
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411.316986	177.520111
411.333649	10297.103516
429.340057	5195.376465
430.340118	578.178284
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429330
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_2-amino-2-methyl-1-propanol [M+H]+
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INCHIAUX=PJUKWAGRMQYJLW-PFCQQQNPSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429330
SCANS=2069
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462.165131	49.0
462.260559	55.0
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463.280334	125.0
463.300537	46.0
463.311157	109.0
463.326019	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429331
PEPMASS=412.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_1,3-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HFYLXPDCSSCOTJ-QZPSPBLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429331
SCANS=2070
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281.268768	93.10244
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295.270081	508.190002
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299.26239	430.182251
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323.257385	2547.870605
341.263824	1400.644409
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343.238861	73.990822
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413.273407	123.682945
413.293243	128.544357
413.311859	4853.176758
414.310516	510.813568
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429333
PEPMASS=449.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a-chenodeoxycholic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=HFYLXPDCSSCOTJ-QZPSPBLISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429333
SCANS=2072
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263.211792	232.726776
265.230927	261.325623
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415.287964	58.436981
431.321014	831.458923
450.288086	38.766323
450.298065	68.164818
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429337
PEPMASS=387.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholesterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
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INCHIAUX=HVYWMOMLDIMFJA-DPAQBDIFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429337
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429337
SCANS=2076
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429339
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429339
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111.043594	804.508545
134.993195	115.565041
135.043976	12738.410156
153.054794	4203.719238
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429340
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429340
SCANS=2079
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123.045189	469.312408
123.09185	27673.308594
124.011314	29.670406
124.045227	70.613464
124.088455	338.548706
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429341
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429341
SCANS=2080
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121.033661	212.136902
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164.969864	73.196884
165.054581	76.225685
174.966248	255.691391
183.061996	106.789902
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429343
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429343
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429344
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429344
SCANS=2085
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195.111313	87.595909
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429345
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429345
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429346
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429348
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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453.3237	1151.132812
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429358
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-deoxycholic-acid_D-Mannitol [M+H-2H2O]+
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SPECTRUMID=CCMSLIB00017429358
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429360
PEPMASS=543.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OTBIAIOYUXHDGF-ZKBGSMDPSA-N
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SPECTRUMID=CCMSLIB00017429360
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429362
PEPMASS=631.446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-deoxycholic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429362
SCANS=2105
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429363
PEPMASS=271.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429363
SCANS=2106
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429364
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=YRKIPTBCAJTYBR-SKZBZTCESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429364
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429364
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429366
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429366
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111.046402	1324.223267
134.985199	35.746651
135.046143	14868.870117
135.060013	89.03125
153.055496	5375.026367
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429373
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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367.218445	255.421524
381.231598	188.161484
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485.323425	809.250061
503.309204	194.868073
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850.659973	157.155319
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429376
PEPMASS=448.38
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=7b_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=PQHUJLPFXNQSEE-JHXCGYLWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429376
SCANS=2122
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429377
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429377
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429384
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429384
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429385
SCANS=2134
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429388
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429388
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429390
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429393
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429393
SCANS=2144
31.989252	59.5728
37.006805	201.425323
39.023308	557.356445
42.999424	40.469536
43.017586	11137.025391
43.024441	110.551201
50.014648	610.125732
51.022385	2923.690674
53.001518	311.707886
53.002548	98.678185
53.038483	841.538574
55.017303	514.014465
55.054623	99.704803
61.008125	36.747658
62.014198	92.61821
63.022301	313.829193
65.037865	770.326477
67.988808	58.508572
68.996338	2169.318359
71.931129	53.092754
72.93541	95.113441
74.01519	72.466858
77.003151	54.37315
77.029129	46.186115
77.038391	19441.986328
77.047569	67.461372
78.046783	276.144501
79.016907	127.992882
79.053894	2525.395508
81.032356	299.90802
83.04834	174.847855
88.951141	72.379105
89.038742	117.519226
91.05513	103.359108
93.032631	466.221497
93.034714	312.950989
99.023758	120.984085
105.034828	45.732475
107.049263	28624.65625
107.940697	21.801188
111.04422	1199.354492
116.983818	31.5651
134.995377	52.041855
135.043945	12946.541992
137.023895	125.427483
152.059769	47.892376
153.054794	4407.443359
158.938644	20.861359
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429398
PEPMASS=448.38
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO3/c1-18(6-11-25(31)32-17-26(2,3)29)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,4)24(21)13-15-28(22,23)5/h18-24,30H,6-17,29H2,1-5H3/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
INCHIAUX=NFNOTKCPICFZHX-CUYCEIPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429398
SCANS=2150
55.053967	252.716034
67.053787	521.307739
72.080666	4161.320801
73.064636	1223.223145
79.053917	379.572662
81.069778	2430.770996
83.085075	328.504913
85.064766	1866.804077
90.091545	41033.757812
91.054283	891.884155
93.070091	1366.511353
95.085434	3225.402588
100.075989	1525.896362
100.112389	497.581818
105.069099	1545.444702
105.074356	322.929443
107.08577	2674.501709
109.100861	2638.629639
111.079559	545.343506
114.091835	360.168854
117.069908	621.386414
119.084831	2324.036133
121.10099	3957.362793
123.079788	465.157623
123.116577	708.523132
125.096191	328.114655
126.091026	528.651062
127.075676	391.804474
131.085068	1019.038879
133.100937	3192.717529
135.11644	5987.092285
137.095322	690.477295
137.131058	451.016846
140.107254	366.250153
142.122726	451.44519
143.084686	349.584442
145.10054	2123.510498
147.116486	4258.843262
149.095398	799.51239
149.131836	5840.639648
151.111511	1626.294067
151.147903	314.778534
154.121536	622.13385
157.100449	714.157166
159.115997	3422.990723
161.132187	4988.911133
163.110245	1189.19043
163.147537	3783.242432
165.126755	732.981506
168.137772	752.18103
171.116837	726.373291
172.131668	755.128723
173.131989	2840.188965
175.147125	2682.640381
177.126419	4189.062012
177.164047	1628.39978
179.141357	869.923157
180.137009	509.948334
182.154037	515.525818
185.131805	823.44342
187.14743	3127.497314
189.126144	290.399017
189.162598	2701.348389
191.142639	2043.520142
194.153076	445.654602
195.136841	304.257721
196.169418	460.062744
199.147247	1602.330811
201.162888	2825.284668
203.142807	416.607025
203.179382	2099.763916
205.157776	1415.106812
208.167694	412.410553
213.163391	3227.994873
215.179138	3592.372803
217.157425	423.731171
217.195496	2243.49292
219.173111	550.451416
221.153534	313.731781
222.186218	372.421783
225.162567	313.936615
226.179871	266.656403
227.179428	2546.668457
229.195312	2052.803223
231.174194	1629.218384
231.212204	506.127747
233.190048	631.830261
234.186462	297.9133
240.197632	285.825348
241.195633	2737.108643
243.210571	966.100464
245.191513	1122.749634
247.166275	288.689514
253.195633	598.165039
254.211563	448.765381
255.211838	624.516296
257.22702	448.432556
259.205811	1055.627075
262.21814	452.572205
263.201263	259.928009
266.21405	473.397339
267.211853	731.65387
268.226471	279.995605
273.223907	253.675461
276.231598	310.674225
276.240601	247.089569
281.231781	496.363403
285.223236	744.767822
295.243073	321.081268
297.259491	300.202667
299.275543	371.54129
308.2612	466.699951
317.24942	370.70282
323.277008	17170.101562
335.239532	292.993011
341.287567	22840.314453
353.256226	413.660614
357.282684	1102.073975
358.286072	255.266022
358.313995	8615.926758
359.297302	398.804199
371.25885	510.760284
376.32547	930.558044
403.287781	987.333374
412.360992	425.869354
413.344543	3915.48584
430.336853	680.082397
430.370422	106028.828125
431.353668	4342.70459
448.343384	1197.626465
448.380585	263459.25
448.407684	1971.252197
448.940155	475.301392
448.965576	1046.842529
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429399
PEPMASS=447.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O4/c1-19(6-11-26(31)32-17-5-4-16-29)23-9-10-24-22-8-7-20-18-21(30)12-14-27(20,2)25(22)13-15-28(23,24)3/h4-5,19-25,29-30H,6-18H2,1-3H3/t19-,20-,21-,22+,23-,24+,25+,27+,28-/m1/s1
INCHIAUX=RNXNKBVWIKGQBM-WQKHHYSQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429399
SCANS=2152
20.327995	27.0
22.384291	34.0
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24.854931	29.0
25.06048	33.0
27.240225	36.0
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204.182083	88.0
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326.294342	1004.383667
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576.444031	27.0
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854.875427	35.0
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884.691223	31.0
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930.471069	28.0
1103.433594	27.0
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1207.529785	33.0
1209.615234	27.0
1254.485352	30.0
1271.040894	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429401
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429401
SCANS=2154
37.007168	62.0
38.014519	78.0
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39.023491	860.0
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41.0014	90.0
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123.091858	35695.683594
123.10186	86.0
124.087715	142.0
399.006805	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429402
PEPMASS=183.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429402
SCANS=2155
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120.981064	73.959602
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123.043968	14085.176758
124.051338	242.067352
125.023308	15372.019531
130.976303	196.200394
139.037949	484.186676
140.046616	24146.195312
147.958817	64.511131
154.06311	320.533966
155.070923	645.464722
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429404
PEPMASS=271.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429404
SCANS=2158
37.006752	63.688141
41.038063	110.329819
43.018173	452.733276
43.018467	64.407623
51.022652	175.223602
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55.017593	175.525909
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65.038673	224.026703
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253.138687	53.542732
253.147537	68.143829
253.160019	19474.785156
253.173096	45.571823
271.1716	2003.713257
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429407
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429407
SCANS=2161
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252.139313	3195.785889
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275.15683	766.662781
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295.183105	1501192.375
295.204865	79636.320312
295.43866	753.183472
295.637421	3290.816895
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429408
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429408
SCANS=2162
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429409
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=JVCWPDHNHIGMTK-GULKJXAZSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429409
SCANS=2163
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429410
PEPMASS=531.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dehydro-cholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429410
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429411
PEPMASS=539.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dehydro-cholic-acid_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C)c1ccccc1
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INCHIAUX=NWMPCLFGJMRRBU-NOCTZCCUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429411
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39.660976	38.0
71.226578	30.0
83.425346	36.0
84.267372	27.0
85.066292	54.0
88.026382	39.0
88.110641	88.0
94.24099	31.0
95.268646	26.0
96.17218	26.0
102.128128	83.0
106.489166	32.0
117.055107	75.0
125.09552	59.0
132.862244	32.0
133.087509	103.0
133.327789	35.0
134.787766	27.0
139.577667	27.0
160.682297	28.0
167.066772	94.0
184.307465	29.0
191.17627	113.0
207.121399	134.0
216.086975	37.0
217.202301	89.0
221.13884	52.0
260.546722	27.0
263.200348	59.0
266.996429	71.0
284.16629	62.0
286.900543	31.0
295.208984	50.0
307.188019	92.0
307.207062	50.0
310.188751	59.0
319.105621	60.0
321.224152	45.0
326.248108	46.0
327.179047	28.0
327.204041	50.0
328.207855	107.0
341.169281	48.0
341.205719	86.0
397.241882	81.0
399.251007	84.0
405.299774	82.0
417.509094	28.0
439.246124	468.266357
447.272278	68.0
447.850494	81.0
467.261993	59.0
467.29184	27.0
471.271179	3361.92749
471.528748	29.0
471.563019	59.0
472.263916	58.0
473.568451	43.0
500.787903	31.0
503.339172	35.0
507.307251	145.0
507.32486	67.0
530.380005	40.0
538.312378	60.0
538.694763	33.0
539.084106	33.0
539.334473	8658.274414
539.375122	27.0
539.40033	57.0
539.68219	60.0
540.000854	33.0
540.320435	126.0
540.363159	184.660004
542.029602	38.0
542.562622	37.0
544.474121	35.0
547.630493	30.0
547.713623	36.0
572.883911	47.0
581.683594	25.0
593.4599	27.0
618.362366	27.0
699.589172	29.0
789.99054	29.0
816.031616	27.0
825.742126	25.0
826.221313	35.0
889.639771	31.0
910.653442	25.0
941.403931	25.0
944.009216	28.0
946.687927	39.0
977.036438	26.0
978.949524	32.0
1047.941406	26.0
1085.407349	25.0
1102.903931	31.0
1223.298706	30.0
1235.597534	25.0
1243.736938	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429412
PEPMASS=567.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dehydro-cholic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
INCHI=InChI=1S/C32H54O8/c1-22(4-9-30(36)40-19-18-39-17-16-38-15-14-37-13-12-33)26-7-8-27-25-6-5-23-20-24(34)10-11-31(23,2)28(25)21-29(35)32(26,27)3/h5-6,22-29,33-35H,4,7-21H2,1-3H3/t22-,23-,24?,25+,26-,27+,28+,29?,31+,32-/m1/s1
INCHIAUX=SRFBVTXFGBBLKR-SUAKZTPVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429412
SCANS=2166
33.782372	27.0
42.94561	38.0
45.144287	21.0
61.992596	21.0
86.094963	104.0
86.09771	76.0
86.514771	21.0
145.098206	92.0
156.150528	415.0
169.544891	29.0
175.145569	20.0
199.794952	25.0
210.786804	28.0
283.684143	25.0
283.820435	21.0
310.12619	31.0
333.38678	29.0
348.227814	66.0
348.235809	123.0
376.22049	62.0
376.230042	58.0
376.683746	21.0
394.24469	62.0
404.845032	37.0
408.236938	60.0
412.249756	90.0
424.318634	21.0
437.207123	21.0
487.577545	20.0
492.467773	27.0
516.856384	29.0
566.40094	67.0
567.393555	833.297852
567.412842	150.039429
567.594421	73.0
568.278687	63.0
631.030334	25.0
631.754272	21.0
657.285217	22.0
731.421692	27.0
794.814941	27.0
823.081909	22.0
863.119141	23.0
955.338379	25.0
962.781738	23.0
988.558411	21.0
1012.482971	23.0
1072.240234	24.0
1114.748047	21.0
1139.651978	23.0
1152.280762	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429414
PEPMASS=555.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Dehydro-cholic-acid_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h5-6,16-25,27-28,31-35,37-38H,4,7-15H2,1-3H3/t16-,17-,18?,19+,20-,21+,22+,23-,24-,25?,27-,28-,29+,30-/m1/s1
INCHIAUX=OBIHMDTYFRWHQR-LYVOSUCOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429414
SCANS=2168
109.100288	63.863178
121.100914	63.835609
123.082695	47.053226
123.091286	737.819946
133.100739	95.1455
135.078415	40.306435
136.097519	111.281517
145.099701	85.623184
147.114914	50.276154
149.102905	49.466099
157.101547	100.68782
159.118073	97.471832
161.095276	54.262093
169.085251	47.129475
171.081146	47.408054
171.116135	43.627693
175.11058	27.844286
179.10672	45.285233
185.09726	23.820555
185.131882	33.390526
194.102722	51.275307
195.113007	38.631874
195.119385	57.148746
197.136734	31.731398
199.150467	35.481083
209.136612	49.494766
211.114197	65.151825
211.151093	59.229286
213.129181	44.626762
223.110992	47.540096
261.161835	38.478119
263.174103	52.437088
289.156097	20.27548
297.182861	29.573099
299.164581	52.122597
309.184265	33.648891
337.214813	21.363325
535.852051	17.411919
536.347107	29.37833
536.717957	11.004106
536.932861	16.127764
537.004822	42.241875
537.177795	35.210064
537.19989	29.816031
537.251282	46.269173
537.271729	30.46422
537.279541	51.811806
537.289246	94.328125
537.312378	102.664978
537.332458	56882.914062
537.359192	112.856766
537.403442	24.7197
537.435669	32.312042
537.552185	20.346848
537.598389	26.352459
537.613098	18.578285
537.627625	23.694002
537.972839	39.406021
538.099487	18.404411
538.373718	27.129091
539.012024	20.293247
539.984802	15.86219
540.305847	28.150284
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429417
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429417
SCANS=2171
39.023975	154.233765
43.018406	2792.396729
50.015263	269.250549
51.024132	821.512817
53.039204	60.759583
55.017784	185.290848
68.997917	493.291382
72.93692	103.789673
77.038956	3532.712158
77.046204	91.185303
79.054611	394.163757
81.034203	207.325623
107.049156	6445.627441
107.060493	157.14032
111.045418	171.869812
135.043503	2820.493896
153.054001	582.899841
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429418
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429418
SCANS=2172
31.019016	91.553505
37.007504	260.269318
39.023804	3230.183594
41.032001	58.229698
41.03936	5063.450684
41.993362	40.383759
49.007965	170.916
50.015686	1708.969238
51.02346	4424.975586
52.022476	67.02858
52.031387	17072.068359
52.038021	63.644825
53.003353	437.017456
53.005131	106.062737
53.038837	406.191711
54.01112	209.405243
54.046265	88.55072
55.018555	2834.09082
63.022831	260.143738
63.025352	106.71035
64.030945	429.394196
65.038971	11626.874023
66.047211	669.821899
67.054733	5485.013672
67.065498	52.584873
67.990318	141.286865
68.026062	1185.791138
71.012726	153.78598
71.049316	77.292435
77.038994	11361.459961
77.047607	81.660507
78.045006	149.574768
79.017754	3518.325439
80.026016	21301.371094
82.042007	379.503662
83.012726	94.305336
83.049141	417.568146
84.959335	589.165222
92.025688	209.292435
93.033417	1684.64917
94.899483	52.509235
94.972946	58.830254
95.011719	95.929939
95.020615	37.415127
95.02375	52.905891
95.028923	55.295223
95.037277	681.188721
95.042946	325.539581
95.049255	193653.8125
95.061043	3068.095703
95.129326	38.64761
95.200562	33.584873
95.215401	28.169744
95.307167	587.166931
95.319069	690.809692
95.830223	33.84594
96.020798	789.958984
96.288452	38.553505
97.019569	89.245384
97.028435	17944.042969
97.063293	193.917526
98.070869	44.263855
98.986305	67.798889
100.953865	224.900314
102.969131	268.023376
105.033684	66.968628
107.012634	3536.2146
108.020599	6232.742188
109.02774	1259.948242
110.03614	1926.725708
112.05587	95.15406
120.981117	174.13002
121.028923	527.953674
121.040146	63.707565
122.037025	451.854309
122.94973	94.843155
123.044022	14602.375
124.051926	1085.279053
125.023499	26377.167969
126.068214	71.310905
127.073616	555.938416
127.077133	342.771881
130.975479	125.650398
136.016235	111.861626
137.023926	199.194366
138.031616	72.415131
139.038849	1080.847534
140.046814	33439.695312
146.959518	557.830261
147.961197	91.229698
154.060486	105.582085
155.070389	2175.011719
155.076736	202.920792
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429420
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429420
SCANS=2175
41.040394	86.544365
43.018913	501.648651
51.024082	65.667885
53.039543	83.900284
65.038635	123.129013
67.054405	1249.873169
69.069206	206.003662
71.048004	246.947052
71.051033	345.093231
77.038902	2388.688721
78.046417	157.105209
79.054413	3759.776367
81.070168	3345.096191
81.076431	139.970703
85.064499	491.643921
89.039291	106.348595
91.05426	3988.144775
91.06546	76.114365
93.069603	2522.019531
94.042336	252.844513
95.085655	1254.919434
95.089607	61.439156
97.064461	215.504074
99.08004	74.116196
103.054283	1571.013184
105.032921	222.348587
105.0429	141.87648
105.070145	7222.386719
107.049133	5281.601562
107.055481	121.023804
107.085655	2027.663574
109.100945	885.746216
111.080185	436.604126
115.054298	3088.272461
115.061676	79.681229
115.092697	42.230564
121.064934	1601.422363
121.073471	75.891129
121.101097	125.090561
125.096619	260.041107
127.054413	1329.940552
128.061356	2149.739502
129.069656	1060.398926
130.07663	68.632645
131.048859	3321.411133
131.085541	2919.898682
132.056946	345.58432
133.056915	126.420845
133.064621	29702.847656
133.072601	133.433655
133.07991	110.147331
133.101303	46.337605
133.144684	53.114368
135.079773	160.317459
141.06929	4879.606934
141.083481	85.778595
143.083939	111.887466
144.056656	6912.844727
145.100845	332.668732
147.080566	1372.3479
152.061966	405.924744
153.070419	760.010803
155.059601	68.450142
157.042206	63.116199
157.064819	25949.990234
159.04805	64.431831
159.08049	26940.642578
159.118713	64.785919
159.301575	46.662395
165.069946	1440.016724
167.086502	643.21228
168.058365	103.793243
169.065125	520.164612
169.075012	332.027435
169.103775	111.800568
171.080276	3122.170898
172.088867	486.250916
173.096115	1543.583862
175.074509	90.662392
177.070343	123.76577
178.078659	604.546753
179.085358	1110.703369
181.065796	901.569031
181.101166	235.163834
183.080612	3646.172607
185.09668	2085.062988
193.100235	150.158813
194.072784	248.661514
195.080292	622.534607
197.096329	9042.296875
201.127579	1975.476318
209.096619	1235.682129
211.113419	2864.681152
213.127884	5590.870117
223.112701	277.241547
225.128387	682.77533
226.117828	99.87648
235.153671	65.215912
238.130066	77.985252
238.137589	249.560944
251.144989	221.834366
253.158859	12578.24707
255.031433	30.444649
271.169556	928.748352
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429421
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429421
SCANS=2176
55.053974	141.073166
67.054321	638.607544
69.070839	295.372803
77.040298	424.824615
79.054688	1240.123657
81.070442	3936.609619
83.085419	723.105164
91.054474	5185.947754
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105.069771	4207.033691
109.065254	133.715439
109.102165	397.516266
115.055351	346.200897
117.06929	2287.580322
119.085716	2343.516357
125.096542	144.130081
128.061935	1255.699463
131.085022	4765.970215
133.101349	5535.64502
135.116028	2747.315918
141.070053	1083.829224
143.085403	2940.074463
145.100494	5212.879883
147.116913	3241.412109
149.132828	246.448303
152.060394	101.886177
155.086075	1472.991455
157.10144	6409.701172
159.11647	3712.865234
161.095795	215.84552
161.133575	338.427856
165.071518	59.340305
169.100677	1928.517578
171.116394	5278.492188
173.132111	2309.95874
183.116226	2381.604248
185.13295	1846.970581
197.13237	6662.373535
201.161743	618.347839
211.148926	3017.766846
213.163712	19627.464844
229.159348	935.58728
231.174454	4028.432129
238.170624	86.362442
253.195984	8101.567383
271.205444	2655.220947
289.139435	75.471542
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429423
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429423
SCANS=2179
39.023663	324.376801
41.039696	323.259766
44.050407	754.123901
53.039818	809.594604
55.054939	989.343323
65.039848	370.901215
66.047401	218.097809
67.042564	380.203339
67.054604	2903.979004
68.049149	652.198608
69.057526	414.616638
70.065781	940.165527
77.038788	3026.651367
79.054398	10560.021484
80.049599	3376.715088
81.070099	18958.486328
82.065102	5423.684082
84.080872	1081.933105
86.05806	223.035126
91.054024	2067.99585
92.048729	231.009949
93.057259	619.360535
93.069572	1627.685059
94.065063	3263.470703
95.084724	900.589478
95.088898	232.718262
96.080742	2824.777588
96.0886	216.814148
101.039154	339.107727
103.054207	533.622437
105.070084	2303.269775
106.064995	1380.927368
107.072159	375.030212
107.084572	1271.67395
108.080696	4496.055664
109.064957	211.107697
109.101448	716.545532
110.096535	3783.925781
115.053741	2281.869385
117.068863	412.193085
118.063232	312.051025
119.072098	342.779144
120.080376	851.319946
121.087746	335.075073
122.096313	2591.136719
123.104568	277.503174
124.111145	1483.326538
127.055779	235.07608
128.049347	4019.516357
130.064941	20744.287109
132.08078	2181.992188
134.09642	5065.933594
136.112213	4412.874023
138.128128	782.538269
142.065094	9089.897461
146.095612	225.796982
148.112167	359.427551
154.064896	6933.851074
156.044312	1236.744385
156.080643	10471.452148
158.059448	2118.063965
159.068085	2903.942627
166.064987	2709.520752
166.122711	4079.248779
167.072525	5552.157227
168.069763	261.582275
168.08075	11660.069336
169.075882	2909.258545
170.059738	702.015198
170.097015	1240.608887
171.090805	1091.834717
172.075699	2875.634766
180.080246	4993.317383
181.076202	1953.039062
182.060226	211.466797
182.096466	1623.716797
183.066544	582.724304
183.091537	1803.634521
184.076035	3050.976074
186.091949	314.136078
191.073593	336.988617
192.080643	759.475769
193.088303	1013.951294
194.096603	1916.21228
195.091583	1125.137451
195.098145	291.094055
196.072418	232.242142
196.113235	2335.911133
197.107178	2792.592041
198.127579	360.650543
199.088318	217.172897
204.080307	1161.634766
205.087738	802.495605
206.08699	283.120056
206.095993	1775.269897
207.090683	774.890076
207.10585	377.231018
208.112061	1403.235718
209.107422	1039.583374
209.119019	250.922516
210.089569	238.398315
210.11412	272.17691
210.126938	804.248047
212.106323	310.482544
214.122131	326.16568
217.089523	272.828003
218.096283	662.254456
219.092499	253.75563
219.102448	912.724121
220.112061	997.446899
221.106369	1931.954102
222.127335	1265.086182
223.122528	3214.239258
224.140945	490.55011
231.104843	338.362579
232.111862	987.259583
233.120819	320.271423
234.12793	3865.401123
235.123062	2701.875244
236.143311	1352.999146
238.158142	437.874725
246.127121	919.029236
247.12326	389.604218
248.128403	317.44989
248.142929	2063.50708
250.160721	321.277863
252.138367	1037.498169
260.142792	276.779938
265.169617	428.408661
266.154968	658.444397
266.178711	242.246765
267.186523	890.817139
275.15329	219.858704
277.170135	39877.960938
295.162201	373.600983
295.181274	304598.25
295.20224	11796.602539
295.635681	857.584656
295.656982	777.968811
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429427
PEPMASS=493.397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O5/c1-20(10-15-28(34)35-17-7-5-9-22(32)19-31)24-13-14-25-23-12-11-21-8-4-6-16-29(21,2)26(23)18-27(33)30(24,25)3/h20-27,31-33H,4-19H2,1-3H3/t20-,21+,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1
INCHIAUX=RNVRITILMINHDM-VLZBZXRVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429427
SCANS=2184
76.866913	193.240219
78.947311	956.350037
91.2948	145.000534
93.363152	192.620911
97.455452	897.134094
105.63826	126.012863
107.697456	343.822235
115.840477	1272.587646
119.922081	276.285858
132.111572	199.268631
136.160858	93.421982
144.271973	290.819305
146.309448	84.084717
148.313599	69.365685
148.350983	804.090637
152.354019	134.028412
158.443619	252.001617
162.515091	584.66864
170.542618	226.269165
174.61998	125.268097
176.652496	324.130035
190.73143	287.931366
190.766617	88.282036
194.754425	377.608063
200.815781	391.318054
202.840805	288.812469
204.833633	108.605896
204.870453	178.723251
208.847855	384.610382
214.901688	139.211792
216.891678	61.056301
216.929337	220.579086
218.916122	430.83432
222.929031	142.507782
226.956802	254.762543
230.963287	305.367828
231.001389	194.144257
232.989838	154.563538
234.971756	151.381241
243.04277	114.478821
263.087494	283.488281
280.973419	57.267559
299.195099	202.283112
299.228943	52.09866
313.268799	47.57748
323.256592	4965.363281
341.279938	7100.14209
359.300446	2643.621826
457.381195	2416.365723
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429429
PEPMASS=395.885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_chimyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H46O5/c1-17(7-12-25(31)32-16-19(29)15-28)21-10-11-22-20-9-8-18-6-4-5-13-26(18,2)23(20)14-24(30)27(21,22)3/h17-24,28-30H,4-16H2,1-3H3/t17-,18+,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
INCHIAUX=WNKBGASYGMQLMV-IPUUUASASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429429
SCANS=2186
107.696838	461.626526
148.31424	48.277905
148.350128	199.595749
342.28302	208.353607
451.299652	41.714066
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429430
PEPMASS=451.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H46O5/c1-17(7-12-25(31)32-16-19(29)15-28)21-10-11-22-20-9-8-18-6-4-5-13-26(18,2)23(20)14-24(30)27(21,22)3/h17-24,28-30H,4-16H2,1-3H3/t17-,18+,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
INCHIAUX=WNKBGASYGMQLMV-IPUUUASASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429430
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429430
SCANS=2187
107.696838	461.626526
148.31424	48.277905
148.350128	199.595749
342.28302	208.353607
451.299652	41.714066
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429431
PEPMASS=502.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O8/c1-17(7-12-26(35)38-16-24(33)28(37)27(36)23(32)15-31)20-10-11-21-19-9-8-18-6-4-5-13-29(18,2)22(19)14-25(34)30(20,21)3/h15,17-25,27-28,32-34,36-37H,4-14,16H2,1-3H3/t17-,18+,19+,20-,21+,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1
INCHIAUX=MXADNBIXNIZFSS-UIRNTFBZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429431
SCANS=2188
83.030151	123.966507
89.225342	66.245415
93.360886	211.56871
95.352951	185.886093
105.640434	164.96579
107.697678	281.665375
117.872055	123.913956
119.923409	173.821564
132.111969	291.919586
134.156372	374.055725
136.160721	98.0
136.199295	59.776093
144.218338	191.640686
144.271454	95.767731
146.312973	272.961884
148.350967	537.185059
156.408173	92.694511
158.444351	322.260468
160.478928	139.935471
162.514633	123.585449
170.55484	70.450989
172.587769	279.432465
176.616226	98.932297
176.651093	93.971085
184.677383	128.333908
186.709579	182.15303
188.701187	144.711563
188.738556	196.427032
190.733414	84.73307
190.765503	87.815941
198.78923	223.750427
200.811981	194.514801
200.817108	193.655838
202.838394	205.521149
204.832779	227.432663
204.869827	50.490833
210.852875	205.297241
212.878937	565.398804
214.904205	436.759338
216.801147	55.898804
226.958923	318.710266
228.94519	71.69323
228.984009	101.932297
230.967072	223.299423
237.003342	68.432655
239.001846	88.776093
243.006775	69.325218
243.045639	115.239067
245.030273	398.959442
263.096252	86.199219
297.208771	63.245415
313.263885	108.85733
321.238495	215.294067
323.256409	2153.942627
339.262177	1262.595947
339.277405	112.457344
341.28009	2918.158203
359.300262	305.699768
393.238831	110.20932
467.327698	63.656563
485.326752	174.84697
485.339569	103.668541
503.342285	1797.331299
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429433
PEPMASS=539.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O8/c1-17(7-12-26(35)38-16-24(33)28(37)27(36)23(32)15-31)20-10-11-21-19-9-8-18-6-4-5-13-29(18,2)22(19)14-25(34)30(20,21)3/h15,17-25,27-28,32-34,36-37H,4-14,16H2,1-3H3/t17-,18+,19+,20-,21+,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1
INCHIAUX=MXADNBIXNIZFSS-UIRNTFBZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429433
SCANS=2190
83.030151	123.966507
89.225342	66.245415
93.360886	211.56871
95.352951	185.886093
105.640434	164.96579
107.697678	281.665375
117.872055	123.913956
119.923409	173.821564
132.111969	291.919586
134.156372	374.055725
136.160721	98.0
136.199295	59.776093
144.218338	191.640686
144.271454	95.767731
146.312973	272.961884
148.350967	537.185059
156.408173	92.694511
158.444351	322.260468
160.478928	139.935471
162.514633	123.585449
170.55484	70.450989
172.587769	279.432465
176.616226	98.932297
176.651093	93.971085
184.677383	128.333908
186.709579	182.15303
188.701187	144.711563
188.738556	196.427032
190.733414	84.73307
190.765503	87.815941
198.78923	223.750427
200.811981	194.514801
200.817108	193.655838
202.838394	205.521149
204.832779	227.432663
204.869827	50.490833
210.852875	205.297241
212.878937	565.398804
214.904205	436.759338
216.801147	55.898804
226.958923	318.710266
228.94519	71.69323
228.984009	101.932297
230.967072	223.299423
237.003342	68.432655
239.001846	88.776093
243.006775	69.325218
243.045639	115.239067
245.030273	398.959442
263.096252	86.199219
297.208771	63.245415
313.263885	108.85733
321.238495	215.294067
323.256409	2153.942627
339.262177	1262.595947
339.277405	112.457344
341.28009	2918.158203
359.300262	305.699768
393.238831	110.20932
467.327698	63.656563
485.326752	174.84697
485.339569	103.668541
503.342285	1797.331299
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429436
PEPMASS=587.407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=12a_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H54O4/c1-25(9-22-36(42)43-30-17-12-27(13-18-30)37(2,3)26-10-15-29(40)16-11-26)32-20-21-33-31-19-14-28-8-6-7-23-38(28,4)34(31)24-35(41)39(32,33)5/h10-13,15-18,25,28,31-35,40-41H,6-9,14,19-24H2,1-5H3/t25-,28+,31+,32-,33+,34+,35+,38+,39-/m1/s1
INCHIAUX=UDSCORJJUWICJJ-ZSAISYQJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429436
SCANS=2194
65.471222	96.0
74.783127	176.0
78.947014	163.0
88.013	114.0
91.649803	130.0
93.102997	115.0
93.363678	545.714294
94.392761	90.0
95.390823	244.0
95.427986	138.0
97.454941	102.0
103.582794	143.0
105.640732	391.290741
107.699074	962.0
117.871986	406.256195
119.922523	1065.210571
121.972305	140.144165
122.994072	104.0
123.984718	215.0
132.112122	468.805542
134.119736	3887.36084
134.155823	2528.405273
135.17186	155.0
136.198685	116.0
140.070206	93.0
142.230392	98.0
143.251495	119.0
144.27179	433.816895
146.311127	656.170471
148.312424	350.0
148.350647	3847.181396
150.351425	305.656586
150.394028	101.328362
156.405579	118.688309
158.444412	763.092041
159.459366	94.0
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551.390503	761.798767
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569.397705	41952.078125
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604.424683	509.695282
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429442
PEPMASS=153.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429442
SCANS=2202
31.456871	30.037605
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39.025021	583.699158
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43.00293	66.548729
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65.041412	924.575378
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100.028809	44.404449
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107.050568	28580.720703
111.045975	1188.211182
135.045593	10313.364258
135.080231	77.291626
137.023148	155.025314
153.056564	3792.675781
153.14093	264.893341
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429443
PEPMASS=475.405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-hydroxylithocholic-acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=UWXZMMPNOCYNLB-BAESUHJQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429443
SCANS=2203
47.243233	35.0
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475.406189	23344.753906
475.429535	130.0
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476.187103	52.0
476.309845	62.0
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558.937256	34.0
605.591003	31.0
610.808105	32.0
627.821899	32.0
753.202759	34.0
868.239014	31.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429444
PEPMASS=489.431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a-hydroxylithocholic-acid_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H56O3/c1-6-7-8-9-10-23(3)35-30(34)16-11-22(2)27-14-15-28-26-13-12-24-21-25(33)17-19-31(24,4)29(26)18-20-32(27,28)5/h22-29,33H,6-21H2,1-5H3/t22-,23?,24?,25-,26+,27-,28+,29+,31+,32-/m1/s1
INCHIAUX=CLZSKUYOYYWEDH-ZLYDIKFJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429444
SCANS=2204
89.063889	102.226143
133.088165	80.633316
511.390564	455.41983
511.413696	58168.101562
511.444946	27.807404
511.577911	52.881435
511.823425	37.266628
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429446
PEPMASS=167.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429446
SCANS=2207
25.950209	24.0
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958.138977	25.0
1003.191589	29.0
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1212.969971	27.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429447
PEPMASS=475.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=RGRTYNRROMQBLJ-UIYOMGJCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429447
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752.779968	25.0
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754.372498	31.0
780.867615	25.0
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833.784424	24.0
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909.282776	22.0
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1192.721313	28.0
1240.710205	25.0
1281.442139	21.0
1299.923218	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429450
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CYLNDMDCZMSTBM-BFVJHGLVSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429450
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429450
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407.282532	83850.734375
628.495239	326.647095
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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325.260773	9297.09082
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353.230316	477.115631
353.253693	151592.0
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389.273102	22658.646484
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423.328033	13121.000977
441.337708	17393.136719
459.348785	1600.802856
477.357513	2988.85791
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429455
SCANS=2217
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135.042526	8900.899414
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153.054535	2690.00415
153.137268	101.101799
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JZKHEPSLZHTIHZ-XPUUEOOXSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429457
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429459
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478.317047	36.12318
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429462
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=KACDBRCUSNMTPP-IARLFSMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429462
SCANS=2226
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373.353577	21.0
388.643188	40.0
389.265839	38.0
389.277527	247.731247
393.597137	31.0
461.300934	52.0
461.324829	806.657776
461.372986	23.0
462.337738	37.0
462.753632	46.0
466.13858	27.0
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479.244507	65.0
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502.072205	21.0
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520.634155	44.0
560.872925	27.0
573.510132	21.0
637.163818	20.0
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648.694702	27.0
684.43396	31.0
817.153687	26.0
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832.144287	27.0
908.995056	23.0
941.942261	21.0
1077.062866	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429463
PEPMASS=491.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WDPUNGGWZAMMON-NFUYAAKCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429463
SCANS=2227
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344.602417	42.0
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353.261963	183.0
356.915405	21.0
362.474518	21.0
368.188263	21.0
371.263062	94.582092
389.263885	36.0
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407.278229	75.0
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450.107086	56.0
450.171967	48.0
455.353058	71.0
474.240265	51.0
474.339081	85.0
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491.371552	110.0
491.387695	61.0
492.326385	50.0
624.177429	30.0
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661.158264	22.0
694.119446	25.0
765.469177	23.0
798.692871	26.0
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1013.346069	26.0
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1203.974976	23.0
1298.123901	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429464
PEPMASS=533.418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MPNFMTNAHJWEND-FLRCPEAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429464
SCANS=2228
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309.225128	98.0
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325.26236	1031.197876
335.244019	3212.768066
338.586853	87.0
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353.275208	77.0
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371.264069	5688.876465
389.273041	5505.974121
407.281006	493.883972
407.283417	553.0
497.400818	115.0
532.395813	196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429466
PEPMASS=505.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=XUHIURXLCKAUEG-PKZHOPPWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429466
SCANS=2230
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285.193573	1178.615845
291.218414	474.748871
293.199127	230.596039
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307.250061	9265.645508
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371.264069	6301.527832
389.273285	4353.236328
441.377136	170.910248
451.356537	2201.942871
469.367767	3213.269287
505.384674	550.376282
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429469
PEPMASS=519.403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=JEKASLITBVKULJ-IZXDFHRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429469
SCANS=2234
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353.289825	82.783463
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361.911224	34.0
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371.261017	716.452393
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380.919586	30.0
389.270935	1097.98291
407.284668	272.0
415.317566	51.0
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483.174835	44.0
483.367859	91.065041
483.378387	125.934959
483.391724	44.0
518.342651	56.0
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519.400635	77.007355
617.990662	31.0
670.223572	29.0
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744.982422	29.0
876.045166	33.0
1059.263428	35.0
1164.661743	30.0
1171.837769	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429470
PEPMASS=547.433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OKCSFBSGXTYRRZ-CBXWLCHGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429470
SCANS=2235
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335.245148	937.992737
335.265564	45.0
343.264923	58.0
352.40976	37.0
352.978577	62.0
353.253906	5340.616699
353.275208	77.0
371.262085	1596.033203
389.21521	71.0
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546.418091	76.932205
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548.083191	44.0
571.590698	33.0
661.645508	35.0
826.444763	45.0
1246.471924	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429471
PEPMASS=668.542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C43H76O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-38,41,44-46H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38-,41+,42+,43-/m1/s1
INCHIAUX=PTWNIFMYDGHJFI-WETDOQHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429471
SCANS=2236
177.113556	133.41333
429.260315	55.196846
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727.454895	71.287003
727.499084	190.339188
727.517578	218.232986
727.549072	63440.988281
727.83551	50.496056
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429472
PEPMASS=705.568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=PTWNIFMYDGHJFI-WETDOQHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429472
SCANS=2237
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1247.395142	32.0
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1261.176147	23.0
1273.103027	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429475
PEPMASS=575.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OEDSXGLHQCMZBU-DNBSBGPYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429475
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429475
SCANS=2241
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305.232147	293.187164
307.214294	332.107086
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311.208038	947.2854
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325.223816	222.038589
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389.27301	18714.882812
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539.444641	7904.165039
557.454285	1622.309692
575.425659	443.245789
575.464966	3240.983154
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429480
PEPMASS=491.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LTYIDYDAOHLHPU-PPJIQSSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429480
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429480
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429484
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429493
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429493
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429496
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429500
PEPMASS=523.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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317.234131	1193.629883
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325.222137	94.978699
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343.266632	280.832367
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451.320465	228.454239
456.308685	1347.874756
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487.341461	3105.713867
505.351501	7995.866211
506.340881	108.812721
523.359558	426.333923
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429503
PEPMASS=428.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429505
PEPMASS=465.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429505
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017429508
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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583.382935	2452.455811
584.364746	82.011063
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429515
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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535.325073	35989.183594
553.335327	19589.337891
571.345581	5486.265137
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429517
PEPMASS=571.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429517
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517.314575	21648.082031
535.325073	35989.183594
553.335327	19589.337891
571.345581	5486.265137
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017429521
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495.27301	696.767456
513.281372	647.398499
531.296143	478.955383
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AJKBMYHBOAUKCD-NVHREJONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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497.320984	9963.485352
END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429533
PEPMASS=183.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429533
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429533
SCANS=2312
37.007931	347.780334
38.003216	46.330345
38.015381	295.762604
39.023533	4851.860352
39.029121	74.220612
41.038795	3931.186768
41.043583	45.13662
43.018303	117.947372
50.015217	2391.288086
51.02317	9298.476562
52.025299	276.541992
52.037365	102.022408
53.002598	629.094788
53.0387	704.550781
55.018173	2790.822754
63.02319	390.668518
64.031563	251.80513
65.001358	156.902557
65.020844	99.193726
65.039131	20714.705078
66.046753	401.672882
67.054619	7651.449219
67.990021	360.055969
68.02552	624.457703
71.01265	116.255318
71.049187	129.692062
74.014984	107.391937
77.027977	164.309082
77.039207	95685.789062
77.26519	54.14558
77.271385	25.132139
77.283585	41.524075
77.599121	29.599104
78.047852	88.480408
78.052338	156.334824
79.018303	1961.756958
79.023201	94.471443
79.054153	184.526688
80.026329	7572.186523
82.041588	337.962219
83.058296	81.0
84.959114	544.416992
91.054138	145.57222
92.026588	137.533035
93.033501	6822.890137
93.05648	44.458004
94.979721	57.123177
95.036896	85.101913
95.042603	130.996658
95.048859	91726.914062
95.060806	85.484886
95.59404	29.735723
96.006157	37.462486
96.020706	888.823242
96.937775	96.982079
97.027893	16151.541016
97.063393	70.334824
100.952774	85.581177
102.968628	198.304611
105.033424	189.54538
105.042801	237.132141
107.011086	3447.438477
108.019775	1629.923218
109.064362	102.765945
110.03492	1765.614136
121.027428	193.726761
121.037201	1196.356079
123.042168	21492.15625
125.021347	21704.716797
125.027504	115.876823
127.071419	108.127655
139.037994	508.281677
140.045242	35374.613281
140.059555	50.325867
146.957397	435.676178
154.063141	472.999146
154.093018	80.378494
155.069412	849.714905
167.035217	58.0
167.057068	258.396423
174.96637	83.391937
183.126358	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429534
PEPMASS=370.259
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-DMMBONCOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429534
SCANS=2314
91.054649	188.222885
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99.041672	56.425354
101.056854	99.164246
105.071205	101.200272
107.082977	111.848663
109.063393	79.552689
109.098465	68.048416
119.083107	120.879425
123.078552	70.075066
131.081985	92.495766
135.077728	64.650848
135.116638	19.83288
143.083145	67.922211
145.100388	332.604797
147.115036	216.067154
157.100754	122.478333
159.116318	179.67218
161.097687	47.531345
161.130692	223.609039
163.111603	176.398727
169.099091	51.402798
171.11618	104.157646
183.121002	25.673878
185.096695	58.46899
185.136261	67.29113
187.150558	107.155098
191.11174	34.454437
196.142975	80.525169
197.132706	113.029892
199.150635	178.376343
201.166718	66.448799
205.125107	20.283915
209.119614	291.219727
210.142441	61.638935
211.151093	98.477119
211.160461	47.07811
213.168335	89.940178
215.148483	87.145126
217.160629	68.321976
224.165543	50.604088
227.150772	77.294228
237.170959	47.69894
239.187378	33.62582
243.145233	284.548767
245.16011	103.221046
252.195282	27.879774
253.163101	110.62603
257.15625	58.407269
270.204376	38.418777
271.177765	125.138008
285.192596	48.259735
307.250702	208.416733
325.253998	139.142593
335.243835	446.743835
353.251923	758.348938
354.261749	163.445694
371.129822	306.778412
371.263702	894.710266
371.279175	23.842117
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429536
PEPMASS=407.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-DMMBONCOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429536
SCANS=2316
55.054844	710.436096
67.054779	1302.848511
77.039032	1102.510498
79.055008	2475.336426
81.070602	4646.13623
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83.086739	839.724548
85.065346	1011.072632
91.054535	4692.707031
93.069771	5430.575195
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101.058578	2951.061279
103.053627	488.027985
105.068474	10437.46582
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111.078728	1080.894409
115.052521	843.329407
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201.12999	837.195618
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213.132309	715.439026
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225.132446	3646.14624
225.168716	8164.79541
227.148163	7062.585449
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231.143051	1908.331055
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233.159088	623.858887
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241.164886	1643.755005
241.201447	1970.848877
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249.170441	1066.858887
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253.165863	4930.538086
253.202164	2464.863525
255.181549	900.675598
257.160461	3337.106201
259.176636	2957.451172
259.213257	498.478027
261.172821	608.64032
265.202637	1522.765259
267.182465	963.183838
269.159119	511.382904
271.176971	11089.553711
275.185608	689.222534
277.202667	1311.555054
279.183777	795.333252
279.217926	1063.513062
281.234344	855.869751
283.176575	706.014893
285.192413	6579.205566
291.218536	1662.786743
293.19751	1261.064819
293.234711	2798.761475
295.213196	3689.201172
297.192657	3360.657715
299.208649	1675.975098
307.250122	48968.09375
311.208527	2095.493164
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325.223175	481.106995
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335.244202	33733.179688
343.270294	2357.081055
353.254333	132542.140625
353.277222	1859.655151
371.263763	32682.488281
389.273315	9494.349609
407.281708	495.54657
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429540
PEPMASS=469.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23-cholic acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H44O7/c1-14(8-23(32)33-13-17(29)12-27)18-4-5-19-24-20(11-22(31)26(18,19)3)25(2)7-6-16(28)9-15(25)10-21(24)30/h14-22,24,27-31H,4-13H2,1-3H3/t14-,15+,16-,17+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
INCHIAUX=RHLUHCZCYYMXCQ-MJWKQAQBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429540
SCANS=2321
22.336021	26.0
31.808748	33.0
34.266853	30.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429541
PEPMASS=123.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429541
SCANS=2322
29.015053	119.959618
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70.945038	78.792664
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122.087021	261.571198
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123.057816	72.719284
123.083458	263.741058
123.094269	29269.837891
123.107079	84.086845
124.09108	727.365662
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429543
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429543
SCANS=2324
31.990644	115.294937
37.009697	73.84446
39.023125	571.460754
43.018829	12086.867188
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50.01585	836.388306
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77.02623	25.294939
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111.044701	970.947876
134.013519	54.171684
134.991394	78.654449
135.044556	16110.145508
137.02388	175.344894
153.055481	5452.544434
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429545
PEPMASS=109.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC=C(O)C=C1
INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429545
SCANS=2327
39.02388	321.131256
41.039352	39.90377
43.020145	99.366554
51.020958	56.873375
55.935284	131.024338
57.933178	53.164463
59.93121	53.854382
62.931061	116.25824
66.047485	121.31501
67.041969	341.450806
71.929749	128.457031
72.938087	1177.817749
80.050964	51.939331
80.056709	59.08411
81.072083	50.913353
91.054893	150.532318
93.046211	89.120186
93.058456	77.72834
94.041542	265.487671
94.05378	159.742584
108.078949	105.625374
109.075035	198.26207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429546
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429546
SCANS=2328
22.540283	25.0
28.245432	21.0
46.844543	21.0
53.382885	29.0
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77.329971	21.0
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79.193481	22.0
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84.958961	67.0
92.25264	22.0
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101.55381	21.0
105.252884	23.0
110.038322	70.0
112.536331	34.0
112.878853	35.0
114.446182	21.0
117.025467	22.0
122.105576	88.0
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149.357697	23.0
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196.479568	24.0
208.560684	23.0
217.245743	21.0
241.373245	33.0
245.972214	26.0
247.517426	25.0
264.290131	23.0
273.161438	48.0
283.073242	24.0
293.780304	24.0
299.065002	26.0
312.673859	24.0
364.418854	25.0
408.073486	21.0
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419.39209	33.0
429.811462	23.0
437.305908	28.0
449.568146	21.0
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503.117279	25.0
520.613098	23.0
535.161926	21.0
540.00946	27.0
540.408508	31.0
647.567017	21.0
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693.181152	34.0
709.512146	35.0
725.29718	27.0
732.964966	23.0
760.20697	23.0
768.100464	22.0
772.114624	28.0
785.662781	29.0
791.706238	23.0
797.98468	23.0
831.166748	33.0
836.905273	25.0
878.163635	23.0
885.321167	23.0
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945.859314	27.0
1030.675903	29.0
1036.271118	38.0
1036.99231	31.0
1060.714722	25.0
1089.559204	24.0
1129.625	23.0
1132.976807	25.0
1176.467651	23.0
1266.496338	21.0
1275.557617	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429547
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429547
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429547
SCANS=2329
37.007095	173.755264
38.016888	305.398834
39.024143	3183.609131
41.039379	4826.329102
41.048336	112.76886
43.019035	261.011993
50.015957	1985.085693
51.015179	47.996799
51.02354	5171.024902
51.036102	44.692616
52.031334	15461.745117
52.31686	33.922153
53.002945	581.099426
53.014103	159.301788
53.038834	415.333588
54.009983	110.616371
55.018291	2698.810059
55.054085	174.703018
63.022648	318.513733
64.030518	185.484131
65.039047	9700.339844
66.045952	551.649109
67.054611	4345.649414
68.026237	752.639587
68.997704	114.771263
69.034035	1140.954468
77.038933	9411.729492
78.045509	102.33419
79.017761	2816.481201
79.9916	23.538523
80.026093	19421.318359
80.03688	129.850708
81.0401	117.15889
81.069916	142.30658
82.041801	284.163696
83.04911	327.52951
83.056854	85.998398
84.958275	353.130707
85.958076	102.76886
92.024864	262.449493
93.033279	1502.802734
94.952469	50.464676
94.968216	46.15649
94.975548	27.768862
94.983093	30.61557
94.998627	88.922951
95.013741	182.930145
95.031624	70.081841
95.038513	378.085876
95.041916	243.211105
95.049232	157567.453125
95.061111	1516.023193
95.197876	37.846706
95.20565	33.76886
95.238091	51.77206
95.307404	416.622772
95.319138	491.707794
95.523018	32.460678
96.019928	741.822266
97.028679	15939.924805
97.064362	366.751526
101.95446	82.696617
102.968834	247.641754
105.034065	283.316986
105.070381	67.463074
107.013184	3665.820312
108.015305	106.73983
108.020531	4517.179688
109.034676	198.691467
110.035973	1693.195679
112.052719	201.073822
121.028366	609.864807
122.03595	233.408646
123.044067	12367.948242
124.050842	987.487854
125.023514	21379.662109
126.066658	135.084244
127.053375	102.077843
127.075211	831.887207
137.025177	182.611572
139.038559	691.300781
140.046829	27294.175781
140.974197	25.922955
146.959167	350.108154
154.062393	215.773666
155.069962	1672.511841
164.970703	292.475067
174.966415	108.154091
184.073898	95.996002
184.081451	115.157288
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429548
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429548
SCANS=2331
41.040005	44.244999
43.018677	525.012756
51.023594	108.253151
55.018917	101.206375
55.055111	179.468613
65.038597	230.500473
67.054688	925.295959
69.071671	79.412933
71.049179	968.456787
77.038849	3453.290771
79.04937	121.042404
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81.034058	49.542679
81.070267	3615.975586
83.049095	52.308559
83.084938	110.971214
85.06514	529.296631
87.023956	38.895576
89.038544	187.046097
91.054596	4496.946289
93.070023	2277.546875
94.042267	225.502579
95.08577	1482.418701
96.05072	34.960976
97.06485	209.241898
99.080711	71.684525
102.048454	123.376175
103.054329	1639.845825
105.070007	9617.163086
105.073975	47.184055
105.083679	50.047234
107.04921	4366.189453
107.05349	69.235321
107.085793	3383.661377
109.101074	1297.53064
111.080894	742.49707
115.054306	3952.402344
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119.048225	81.570724
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120.06234	58.355972
121.06469	1752.814209
121.073547	64.466362
121.100418	430.725159
121.10363	165.029221
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127.054443	1313.581543
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129.069687	2019.296753
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131.092789	159.617813
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133.051605	72.525291
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133.100861	60.166862
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139.052734	143.254181
141.069717	5095.141602
143.049774	138.392502
143.086731	412.236084
144.0569	7834.324219
145.075653	80.524704
145.1008	598.50531
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147.116806	247.153305
149.059982	91.348099
151.05365	96.936554
151.111954	279.761932
152.061539	395.259338
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160.102203	73.537231
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168.055817	189.514709
169.064804	699.894287
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171.072052	79.203217
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175.07695	260.995178
177.071579	92.306534
178.078751	366.093872
179.08548	1562.575439
181.063553	1228.299072
181.10025	192.411865
183.080154	4705.18457
183.119492	47.436829
184.079468	103.205322
185.096573	2491.184082
185.132599	97.426804
186.097275	48.93095
189.090195	94.919472
191.083282	64.62278
192.092499	49.385681
193.070831	53.814919
193.101517	388.213196
194.072876	269.351135
195.08139	470.09903
197.0961	12742.401367
199.111877	458.872101
201.117905	40.535408
201.127747	3059.049805
202.125458	63.437691
209.095718	733.023254
210.104034	223.981262
211.11174	3787.24585
212.12114	913.664185
213.127228	8488.46582
223.110184	123.335083
224.11792	358.715668
225.12851	921.166321
227.14325	108.319206
229.159683	63.213249
237.123581	51.146423
238.134979	311.827179
251.141342	96.845383
253.159393	19304.917969
271.169891	1950.852417
272.183228	49.585083
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429549
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429549
SCANS=2332
22.933123	21.0
29.859865	61.0
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143.034332	1060.704834
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1222.505371	28.0
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1247.306519	20.0
1253.289795	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429550
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429550
SCANS=2333
26.597958	21.0
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227.149216	26.0
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252.011368	25.0
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280.656433	29.0
289.292358	61.0
290.271545	79.0
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324.712372	21.0
342.357117	34.0
360.948334	22.0
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587.886597	25.0
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592.810669	22.0
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692.002258	23.0
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810.362976	21.0
855.300659	21.0
888.074097	31.0
912.73584	23.0
957.779663	27.0
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978.434021	21.0
997.46936	29.0
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1041.06958	21.0
1081.795776	21.0
1156.216309	21.0
1216.458374	30.0
1229.130981	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429552
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429552
SCANS=2335
39.023972	214.536682
41.039486	416.768951
42.034561	410.83197
44.050411	769.72998
53.039032	1252.286743
55.054798	1808.578369
56.050365	585.415527
65.038956	930.253174
66.046394	250.368103
67.042488	720.849548
67.05439	3762.968994
68.049751	861.811951
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295.202728	8650.50293
295.635559	634.586182
295.655853	986.617737
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429553
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SPECTRUMID=CCMSLIB00017429553
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429554
PEPMASS=597.486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_farnesol [M+H]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XETQTBZRUXASJJ-GNJSDFAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429554
SCANS=2338
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429558
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429558
SCANS=2343
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154.054779	99.378441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429559
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
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SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=RAQAUSGTONVXCM-VLIIMAHDSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429559
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429559
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429561
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429561
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429563
PEPMASS=440.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)C
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INCHIAUX=GCWTUVLQJNEMQZ-IKQGOEKFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429563
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429563
SCANS=2350
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357.278351	2295.419922
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441.38443	131.0
510.419769	44.0
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1175.55835	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429565
PEPMASS=477.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GCWTUVLQJNEMQZ-IKQGOEKFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429565
SCANS=2352
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441.282013	43.0
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441.37085	365.0
441.38443	131.0
510.419769	44.0
944.159851	35.0
1175.55835	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429567
PEPMASS=454.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-heptanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=HMAVBWOUXNVPAJ-NUCKJKKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429567
SCANS=2355
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399.324219	521.004211
455.311707	402.312439
455.387878	43225.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429571
PEPMASS=468.398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_dl-2-octanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=KUXNFJDQEQILSF-AXNBMPBPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429571
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429571
SCANS=2361
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429572
PEPMASS=426.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WJVJXBHSSOCJEN-SYOHPJAASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429572
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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842.081116	20.0
1054.244629	25.0
1059.408813	22.0
1158.654297	22.0
1194.064087	23.0
1238.97168	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429582
PEPMASS=504.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429582
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429584
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ISULEKCXAHGCKA-SCFFEKJCSA-N
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429584
SCANS=2376
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357.278748	80467.40625
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383.22522	246.090118
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523.341125	4616.970703
558.377625	2203.074463
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429587
PEPMASS=541.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ONEKPRSHSYQYQO-DHWMTBMASA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429587
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429587
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429588
PEPMASS=767.582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429588
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429591
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FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429592
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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345.241516	1844.699463
355.263245	12785.789062
356.270569	33656.28125
357.278748	143249.78125
409.310059	7314.118164
427.267944	3293.892334
427.320648	71844.53125
END IONS

BEGIN IONS
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805.237793	82.0
817.78186	73.0
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871.44812	64.0
877.324097	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429602
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429602
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491.373413	1042.736938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429603
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429603
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429610
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429612
PEPMASS=557.368
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429612
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429612
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429613
PEPMASS=518.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017429613
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429614
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WGGLOETUVNUGBC-KWKNTLQGSA-N
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429614
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429616
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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321.257385	2616.251465
322.266754	67.890091
337.164429	39.554955
337.251831	560.958069
339.185181	68.32972
339.256836	207.305679
339.267365	4898.393555
353.244812	48.769344
355.262878	631.892578
357.278259	2824.280273
365.194794	131.455887
393.22641	118.004379
393.280182	53.0
447.289215	82.172989
465.288269	115.130043
484.31424	99.189255
501.292664	167.586441
501.320679	21093.779297
501.349548	40.060833
519.334167	1204.578735
537.342041	223.3181
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429617
PEPMASS=517.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=HOXJAAICJLGJPE-ARFZLCBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429617
SCANS=2418
107.082268	74.842964
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371.185089	206.997116
373.204102	53.825924
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399.217468	110.594086
481.294769	2641.260254
499.300385	192.833359
499.313843	73.713333
516.341125	93.454079
517.308716	173.834167
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429618
PEPMASS=483.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H46O4/c1-20(9-14-29(34)35-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(32)15-16-30(22,2)27(24)18-28(33)31(25,26)3/h4-8,20,22-28,32-33H,9-19H2,1-3H3/t20-,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=YPVJNCSIDBHSNW-ZZLQJFCYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429618
SCANS=2420
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483.261505	80.0
483.315338	243.0
483.343842	47015.566406
483.550507	78.0
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485.039551	33.0
485.626434	25.0
501.357483	65.16346
502.361328	107.527397
510.274902	31.0
524.367676	71.0
524.546204	31.0
665.823364	23.0
687.202454	31.0
728.87085	21.0
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906.242432	23.0
915.990112	41.0
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950.832275	25.0
970.821533	35.0
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1100.517822	25.0
1226.237915	24.0
1263.727783	26.0
1279.599487	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429619
PEPMASS=520.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BMYQVSSWCBZLPI-GGTFZFKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429619
SCANS=2422
20.409895	21.0
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518.846802	31.0
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542.478699	29.0
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667.056091	22.0
693.320007	22.0
717.575317	33.0
857.985779	25.0
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911.331543	23.0
953.331665	22.0
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1101.14624	22.0
1146.354492	21.0
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1207.226318	23.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429621
PEPMASS=566.377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PMONHLNCBIYGRX-FDNRZGQTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429621
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429623
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_hydroquinone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PUAXEAVBGJBIJC-XNVNKXCGSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429623
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449.248566	37.941383
449.267609	35.920021
449.304138	1574.982788
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429625
PEPMASS=485.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PUAXEAVBGJBIJC-XNVNKXCGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429625
SCANS=2429
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273.147858	488.209625
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285.151367	187.983749
287.164581	787.423523
295.240234	469.082092
297.255127	721.162048
299.163086	714.663879
301.181702	253.976807
311.27179	302.420868
313.176544	807.382324
315.193176	186.85318
321.256836	6636.214844
327.193848	466.586853
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339.255188	161.129166
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341.211761	480.322235
353.210297	754.589355
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367.225403	1050.572998
393.245911	251.906967
407.252838	171.040634
431.291931	942.424316
449.304504	60492.054688
467.315338	1625.977783
485.328766	185.407394
502.356049	472.257538
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429627
PEPMASS=608.423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PLZYNEIMRWHJPP-IMYDZQNZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429627
SCANS=2432
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264.262421	21.0
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717.683777	22.0
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1100.455688	23.0
1163.684082	31.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429632
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429632
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429632
SCANS=2438
83.049507	92.222145
93.069725	117.634598
95.049065	120.474808
97.064636	112.33744
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429633
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429633
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429633
SCANS=2439
37.007328	130.748245
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122.948418	95.486038
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125.023445	19369.412109
125.033829	65.108406
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139.039322	1046.904663
140.04689	23909.357422
146.95842	91.781471
154.063477	349.935272
155.070206	1440.785645
164.968887	227.412567
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429635
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429635
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429635
SCANS=2442
41.039375	192.188507
43.017864	289.684753
51.020863	77.570709
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55.017998	119.184113
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55.054756	95.156036
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183.095184	43.012859
183.118378	164.859528
184.080444	92.919281
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187.111771	279.230011
189.090515	45.21542
192.096802	53.274971
193.102325	211.57103
194.074478	69.052002
195.077133	265.849579
195.081635	359.214508
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198.090057	101.771355
201.127121	2157.839355
205.097321	49.478794
207.114395	62.553242
209.095886	689.213135
211.111389	3572.029053
212.119156	933.240662
213.127441	7501.655273
223.110992	220.261612
225.127121	969.065796
226.118225	32.88274
235.147217	57.223217
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238.133041	175.939072
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251.143051	164.441162
253.142059	45.226727
253.158997	16290.692383
271.168823	1583.191162
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429636
PEPMASS=143.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429636
SCANS=2443
43.029243	79.764778
44.050037	150.262039
57.044811	69.126755
67.935959	48.809872
69.033875	289.767822
69.045288	460.51413
72.08046	485.194916
73.075676	77.384521
83.010872	101.584404
85.028931	104.276054
87.091301	182.157822
97.027847	939.123596
113.023254	1070.415771
142.133743	1688.395264
143.034332	1796.563599
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429637
PEPMASS=356.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429637
SCANS=2444
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429641
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SPECTRUMID=CCMSLIB00017429641
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429643
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429644
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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443.354095	2803.980713
461.364075	4319.538574
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429656
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429656
SCANS=2465
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152.064743	49.562012
153.054855	4846.271484
153.068161	71.559441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429660
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COLLISION_ENERGY=N/A
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INCHIAUX=IZKDLDIKFICKIR-JKSITZCVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429660
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429660
SCANS=2470
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373.27298	938.801147
445.332214	2950.351074
462.358185	78.764336
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429662
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=QJNOVNOUKNGHAY-YOKNADBYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429662
SCANS=2473
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429663
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429663
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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374.283356	48.0
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898.708984	32.0
954.14032	33.0
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1264.35376	25.0
END IONS

BEGIN IONS
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529.406921	45.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429668
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429671
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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BEGIN IONS
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SPECTRUMID=CCMSLIB00017429687
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471.348022	334.24527
489.358093	3877.97583
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429689
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429689
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429690
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429690
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429692
PEPMASS=449.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017429692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429692
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429701
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429701
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429709
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429709
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429711
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429711
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429712
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=CVNYHSDFZXHMMJ-VPUMZWJWSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429712
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429715
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SEQ=*..*
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SPECTRUMID=CCMSLIB00017429715
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106.086578	88.629196
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429717
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429717
SCANS=2543
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224.143005	1555.852417
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236.142975	2251.579834
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277.191772	725.298279
295.160614	614.162415
295.180969	829366.75
295.202118	36034.375
295.345825	574.821655
295.635071	2057.374023
295.649658	2379.389648
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429718
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=OCWSXSDYCJXNAF-FKVOKLDKSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429718
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630.509888	47.152172
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429720
PEPMASS=444.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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684.585632	24.0
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803.315125	27.0
993.544495	22.0
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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429.298645	1340.888916
445.328705	5420.237305
463.273254	139.598816
463.338257	568.602112
481.29184	101.979691
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429723
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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427.320465	15088.106445
428.344543	75.069145
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445.328705	5420.237305
463.273254	139.598816
463.338257	568.602112
481.29184	101.979691
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429726
PEPMASS=493.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KXMWRDVSSIVSBT-ZSTRWVLQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429726
SCANS=2554
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493.983215	300.437317
494.008881	1070.275635
494.367981	132.930634
494.373413	105.161911
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429728
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=DHKLPUXMRSCSRV-SJKDWOOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429728
SCANS=2556
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429730
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559.468567	204.313019
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429731
PEPMASS=522.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-dodecanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=AJQDQPOIQYPSBI-OOJZVFCYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429731
SCANS=2560
95.275551	38.300011
115.224899	61.962013
119.252975	48.925625
133.252411	70.486061
133.258072	110.693184
145.242477	111.579063
147.257217	164.269745
153.224457	111.696495
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159.241867	80.151772
161.259918	101.607292
171.238068	37.696198
173.247391	109.722176
181.229065	47.766121
183.223206	60.917103
185.238052	214.011093
187.251892	195.579102
189.22731	73.049072
189.266235	86.709343
197.224899	77.517265
199.205887	51.781815
199.242798	257.76059
201.220551	41.098724
201.257629	78.688431
205.250717	56.604095
209.21991	197.70517
211.232605	438.662323
213.248276	421.904968
215.261917	79.084183
225.244049	80.93766
227.214828	330.511353
227.254456	431.67514
229.231003	179.328247
237.233246	103.605843
239.241165	40.952366
241.261749	136.092468
243.238449	139.897797
245.215805	201.907791
249.225586	43.123116
255.260574	143.477829
261.236755	35.908237
273.23465	56.295582
295.27597	138.537033
309.288025	50.360584
319.266144	502.588531
319.279663	60.805084
337.271484	1724.749023
355.274872	497.778961
355.282959	291.347473
415.35672	154.648666
429.372437	169.077423
441.371246	49.532269
469.390717	53.515022
523.444763	10512.109375
541.436829	41.069164
541.4552	5032.664062
559.468567	204.313019
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429733
PEPMASS=577.476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-dodecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C36H64O5/c1-6-7-8-9-10-11-12-13-14-25(3)41-33(40)18-15-24(2)28-16-17-29-34-30(23-32(39)36(28,29)5)35(4)20-19-27(37)21-26(35)22-31(34)38/h24-32,34,37-39H,6-23H2,1-5H3/t24-,25?,26+,27-,28-,29+,30+,31+,32+,34+,35+,36-/m1/s1
INCHIAUX=AJQDQPOIQYPSBI-OOJZVFCYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429733
SCANS=2562
95.275551	38.300011
115.224899	61.962013
119.252975	48.925625
133.252411	70.486061
133.258072	110.693184
145.242477	111.579063
147.257217	164.269745
153.224457	111.696495
157.23259	79.042686
159.241867	80.151772
161.259918	101.607292
171.238068	37.696198
173.247391	109.722176
181.229065	47.766121
183.223206	60.917103
185.238052	214.011093
187.251892	195.579102
189.22731	73.049072
189.266235	86.709343
197.224899	77.517265
199.205887	51.781815
199.242798	257.76059
201.220551	41.098724
201.257629	78.688431
205.250717	56.604095
209.21991	197.70517
211.232605	438.662323
213.248276	421.904968
215.261917	79.084183
225.244049	80.93766
227.214828	330.511353
227.254456	431.67514
229.231003	179.328247
237.233246	103.605843
239.241165	40.952366
241.261749	136.092468
243.238449	139.897797
245.215805	201.907791
249.225586	43.123116
255.260574	143.477829
261.236755	35.908237
273.23465	56.295582
295.27597	138.537033
309.288025	50.360584
319.266144	502.588531
319.279663	60.805084
337.271484	1724.749023
355.274872	497.778961
355.282959	291.347473
415.35672	154.648666
429.372437	169.077423
441.371246	49.532269
469.390717	53.515022
523.444763	10512.109375
541.436829	41.069164
541.4552	5032.664062
559.468567	204.313019
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429735
PEPMASS=423.918
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1-pentanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H50O5/c1-5-6-7-14-34-26(33)11-8-18(2)21-9-10-22-27-23(17-25(32)29(21,22)4)28(3)13-12-20(30)15-19(28)16-24(27)31/h18-25,27,30-32H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
INCHIAUX=JEZSJOXKNNFGKK-KCXQMZAJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429735
SCANS=2565
73.240578	125.0
89.255806	93.0
91.249603	154.0
93.26268	192.0
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95.279892	227.0
101.243088	373.0
105.249771	243.0
107.264122	403.0
119.251305	374.0
121.265968	247.42392
121.268387	103.576073
123.2435	104.0
123.278732	234.0
128.220352	101.0
131.241974	259.0
133.21637	92.0
133.250641	131.906738
133.254761	755.093262
137.283493	92.0
141.23735	350.011627
143.229248	410.0
145.24379	740.064026
147.256592	438.61499
149.233368	216.0
149.269791	240.153839
153.219803	96.0
154.705261	105.0
157.23233	442.663452
159.245331	1147.64978
161.258194	578.266418
163.27243	118.0
167.230148	102.593025
169.22229	146.0
169.241516	96.0
171.237747	208.0
173.244614	187.0
173.249512	380.0
175.227402	365.0
175.262817	288.0
181.231293	105.0
183.22525	157.0
185.236938	716.864685
185.243713	221.0
187.215286	164.0
187.253784	701.210083
189.222809	91.36364
189.230057	258.289062
189.267242	190.0
191.24527	96.0
193.218979	121.0
193.224747	140.0
195.238693	146.555176
197.233612	126.090912
197.247528	138.0
199.243851	1020.617981
201.256775	156.0
205.211929	109.5
209.220993	578.002136
209.241867	115.0
211.235855	929.466553
213.239273	96.14286
213.247955	1577.217773
215.262466	341.0
215.269135	109.0
221.233261	218.0
223.228302	104.0
223.245956	181.0
225.241302	141.0
227.217041	1258.081665
227.251038	635.0
229.229904	843.448303
231.243698	139.0
237.234009	98.0
239.243698	177.591843
241.222443	286.153839
241.261124	843.0
243.242416	151.969513
245.217468	1172.0
247.231659	228.0
249.244507	125.0
253.253448	277.0
255.231659	251.0
259.222809	194.446335
263.227509	131.0
263.249969	204.763733
265.240814	123.0
273.229523	111.0
277.262024	175.0
279.273254	122.0
281.239258	130.0
281.268707	123.0
283.217743	219.0
293.267914	166.0
295.241119	187.0
295.273132	165.331451
295.280396	194.668549
297.191681	312.0
307.289368	107.0
309.288208	228.0
315.260376	382.425751
317.274475	486.566254
319.268646	1664.094727
331.283142	541.0
331.291992	150.0
337.272949	3851.283936
339.256104	120.0
343.279663	167.0
355.264282	95.0
355.277405	2359.005371
355.31076	107.0
356.285278	122.0
369.287567	169.0
371.304321	175.0
373.281433	156.169815
383.301666	219.0
425.317902	97.0
425.341156	26665.775391
443.349762	10055.712891
461.361237	611.552917
479.367126	106.201218
496.41217	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429737
PEPMASS=479.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H50O5/c1-5-6-7-14-34-26(33)11-8-18(2)21-9-10-22-27-23(17-25(32)29(21,22)4)28(3)13-12-20(30)15-19(28)16-24(27)31/h18-25,27,30-32H,5-17H2,1-4H3/t18-,19+,20-,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
INCHIAUX=JEZSJOXKNNFGKK-KCXQMZAJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429737
SCANS=2567
73.240578	125.0
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93.26268	192.0
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101.243088	373.0
105.249771	243.0
107.264122	403.0
119.251305	374.0
121.265968	247.42392
121.268387	103.576073
123.2435	104.0
123.278732	234.0
128.220352	101.0
131.241974	259.0
133.21637	92.0
133.250641	131.906738
133.254761	755.093262
137.283493	92.0
141.23735	350.011627
143.229248	410.0
145.24379	740.064026
147.256592	438.61499
149.233368	216.0
149.269791	240.153839
153.219803	96.0
154.705261	105.0
157.23233	442.663452
159.245331	1147.64978
161.258194	578.266418
163.27243	118.0
167.230148	102.593025
169.22229	146.0
169.241516	96.0
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173.244614	187.0
173.249512	380.0
175.227402	365.0
175.262817	288.0
181.231293	105.0
183.22525	157.0
185.236938	716.864685
185.243713	221.0
187.215286	164.0
187.253784	701.210083
189.222809	91.36364
189.230057	258.289062
189.267242	190.0
191.24527	96.0
193.218979	121.0
193.224747	140.0
195.238693	146.555176
197.233612	126.090912
197.247528	138.0
199.243851	1020.617981
201.256775	156.0
205.211929	109.5
209.220993	578.002136
209.241867	115.0
211.235855	929.466553
213.239273	96.14286
213.247955	1577.217773
215.262466	341.0
215.269135	109.0
221.233261	218.0
223.228302	104.0
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225.241302	141.0
227.217041	1258.081665
227.251038	635.0
229.229904	843.448303
231.243698	139.0
237.234009	98.0
239.243698	177.591843
241.222443	286.153839
241.261124	843.0
243.242416	151.969513
245.217468	1172.0
247.231659	228.0
249.244507	125.0
253.253448	277.0
255.231659	251.0
259.222809	194.446335
263.227509	131.0
263.249969	204.763733
265.240814	123.0
273.229523	111.0
277.262024	175.0
279.273254	122.0
281.239258	130.0
281.268707	123.0
283.217743	219.0
293.267914	166.0
295.241119	187.0
295.273132	165.331451
295.280396	194.668549
297.191681	312.0
307.289368	107.0
309.288208	228.0
315.260376	382.425751
317.274475	486.566254
319.268646	1664.094727
331.283142	541.0
331.291992	150.0
337.272949	3851.283936
339.256104	120.0
343.279663	167.0
355.264282	95.0
355.277405	2359.005371
355.31076	107.0
356.285278	122.0
369.287567	169.0
371.304321	175.0
373.281433	156.169815
383.301666	219.0
425.317902	97.0
425.341156	26665.775391
443.349762	10055.712891
461.361237	611.552917
479.367126	106.201218
496.41217	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429739
PEPMASS=493.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=VYZDIMDXKZARMM-WQULEWODSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429739
SCANS=2570
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112.259377	90.5364
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119.253456	224.896851
121.231514	55.215874
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123.278275	88.488663
128.220047	91.504326
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133.255219	262.113129
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201.257568	315.914734
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223.221634	98.884613
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267.262238	68.822433
277.236023	239.666916
286.253326	71.40374
290.284424	73.585068
293.263214	491.480774
295.277557	849.014893
311.265442	355.109955
311.275848	94.616096
312.26236	114.012245
313.279968	130.327454
319.265289	949.005249
337.273102	539.699585
339.283234	76.443581
355.271942	73.469398
355.2789	162.512924
394.315552	3174.151123
395.310913	99.731499
412.30777	184.528915
412.322968	4955.966797
430.330902	10024.136719
431.329803	151.101791
439.367004	897.841797
448.33902	8231.424805
457.375305	2354.009521
475.385468	7169.231934
476.405304	104.712418
492.388428	124.061066
493.338165	54.334785
493.352325	97.257736
493.375214	100.537315
493.39563	144048.671875
493.419312	87.750053
493.91925	84.063194
493.981659	211.017868
494.008667	667.130859
494.371307	77.263527
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429740
PEPMASS=476.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429740
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429740
SCANS=2572
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297.219116	380.497742
299.234314	254.363632
309.289856	539.940552
311.229492	401.739594
319.267792	4958.918457
325.237213	127.427315
331.219513	135.587509
331.228943	185.686569
337.27182	14055.384766
349.232086	485.795258
351.247803	1051.831177
353.260254	114.848206
355.277252	5748.216309
363.244598	422.972778
365.257996	943.817932
373.281525	630.881653
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379.274506	115.788017
391.262024	136.278152
405.278931	194.216125
417.276886	317.03952
459.29538	145.880768
459.321564	70709.84375
459.341644	131.845322
476.321686	144.204987
477.331146	29119.638672
495.33493	809.622192
530.380432	2155.944092
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429741
PEPMASS=457.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-ethylphenol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BXUFFBFBPXMIFQ-IVLPRKQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429741
SCANS=2573
77.247566	188.592941
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121.265999	581.463013
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123.28064	162.936234
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133.254791	1043.314697
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143.229507	371.583069
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353.260254	114.848206
355.277252	5748.216309
363.244598	422.972778
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373.281525	630.881653
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459.29538	145.880768
459.321564	70709.84375
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476.321686	144.204987
477.331146	29119.638672
495.33493	809.622192
530.380432	2155.944092
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429743
PEPMASS=423.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DLYVTEULDNMQAR-GVFWELEYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429743
SCANS=2576
22.6299	28.0
35.926628	21.0
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211.231842	147.388885
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217.24498	69.0
221.234085	60.0
223.232712	43.0
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232.246384	108.0
245.663971	32.0
265.442993	22.0
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277.255768	62.0
318.824005	35.0
320.880646	25.0
355.280975	50.0
369.295593	47.0
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382.813293	23.0
387.295593	172.0
389.27121	95.0
405.249481	63.0
430.693359	27.0
449.716766	21.0
477.915771	21.0
498.85968	21.0
499.3909	32.0
511.566895	29.0
523.444946	25.0
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527.502563	21.0
589.829712	38.0
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601.393494	29.0
714.458435	21.0
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862.087402	21.0
862.133728	23.0
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947.81781	23.0
1029.188354	40.0
1251.424927	21.0
1290.406982	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429746
PEPMASS=520.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=QUHBUGREWSCNOM-JBCDWJPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429746
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355.211639	44.565689
357.256866	100.941505
371.268799	304.805389
372.275482	901.386414
372.302399	47.945889
395.227936	171.673492
449.269165	21.467796
503.309357	2258.351074
521.315796	120.247231
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429748
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccccc1
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INCHIAUX=QUHBUGREWSCNOM-JBCDWJPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429748
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522.290955	71.973007
539.330872	813.520996
574.370972	607.945496
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429750
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429751
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429751
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429753
PEPMASS=571.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZEYZULDGDOGHBW-ALFTYSCLSA-N
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429753
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429756
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429757
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429757
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427.315613	127.605232
444.344757	31382.826172
462.354218	12879.763672
480.363922	10121.277344
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429759
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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295.241364	1198.376343
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318.268646	569.381653
319.268036	9152.526367
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346.287811	171.97229
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426.361176	881.206848
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427.318512	168.357468
444.344543	37290.175781
462.35376	18293.126953
480.363434	11753.100586
481.362671	421.185791
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429761
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=ILQJYQSFJVZONN-GRMLZVOASA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429761
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489.270752	67.384583
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490.314362	120.608253
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429762
PEPMASS=469.924
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=ILQJYQSFJVZONN-GRMLZVOASA-N
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SPECTRUMID=CCMSLIB00017429762
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429764
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429764
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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443.285553	76.0
443.313446	6162.193359
443.335419	105.0
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461.322937	3226.344238
479.197815	60.0
479.329834	163.0
496.383575	62.0
497.206055	69.0
497.351288	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429768
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429768
SCANS=2607
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560.766541	26.0
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710.344421	31.0
899.797485	44.0
1000.393921	31.0
1183.366455	34.0
1185.728882	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429769
PEPMASS=469.923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429769
SCANS=2608
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337.27063	1001.065369
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453.334778	211.637543
471.344513	1559.981323
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429771
PEPMASS=525.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429771
SCANS=2610
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279.252777	240.843903
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291.233246	107.450455
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293.262115	728.867249
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309.234833	113.669456
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417.297852	230.414734
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489.352539	16651.488281
507.360931	587.163147
507.365417	596.477783
525.370239	169.268967
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429772
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429772
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429774
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZZXXFFPNAKGVPL-NURGHTNDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429774
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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317.217255	1718.837769
317.253418	549.005859
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325.237091	342.777344
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335.219727	3240.238037
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337.272614	3553.385986
339.24942	2224.026611
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389.274109	479.6698
403.265778	417.83548
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427.298126	1112.209961
445.307556	81730.140625
463.316895	53028.089844
481.327118	2400.685303
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429783
PEPMASS=499.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FPYOLKTYFHLRKO-WYRVJTLMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429783
SCANS=2624
89.255447	60.089558
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500.315247	161.320847
517.346313	97.476303
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429786
PEPMASS=536.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=SZFIJTYHTAGETM-JJPMMENKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429786
SCANS=2628
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537.335632	283.0
554.389465	54.0
555.329651	93.0
556.364014	149.0
675.245544	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429788
PEPMASS=573.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=SZFIJTYHTAGETM-JJPMMENKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429788
SCANS=2630
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354.346313	71.0
355.276031	844.9245
373.281189	176.0
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400.220947	80.0
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483.305054	1053.916504
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554.389465	54.0
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556.364014	149.0
675.245544	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429789
PEPMASS=534.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=MFKXKINFPJTBEA-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429789
SCANS=2632
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297.118896	152.480011
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317.247162	29.244041
326.983032	118.253174
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536.160522	58.917488
536.292114	20.799204
536.400452	33.581516
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429790
PEPMASS=515.892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=MFKXKINFPJTBEA-ALFTYSCLSA-N
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429790
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429792
PEPMASS=571.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(38)40-28(23(36)14-32)27(39)22(35)13-31)18-5-6-19-26-20(12-24(37)30(18,19)3)29(2)9-8-17(33)10-16(29)11-21(26)34/h15-22,24,26-28,31-35,37,39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,24+,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=MFKXKINFPJTBEA-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429792
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=SALXMXDLILLSQN-ICDIIFLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429804
SCANS=2649
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337.271515	1171.037598
413.274292	62.245068
437.262024	245.384659
511.30011	1499.062866
529.305969	191.414017
530.346313	337.213043
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429806
PEPMASS=464.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_catechol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429806
SCANS=2652
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183.223312	135.8927
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241.215317	69.876793
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319.261749	134.626877
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336.259949	88.225914
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337.202667	28.155928
337.273071	990.964172
338.282074	129.539108
339.21051	54.08371
353.220703	38.031845
353.259705	587.56958
354.264404	2353.734863
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359.293945	45.10754
367.237213	16.638975
373.281311	335.852905
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390.277771	257.751953
429.284454	42.243996
446.248383	29.370682
446.31189	3967.874756
447.285797	6055.686035
463.316711	260.651123
465.296112	1950.698975
483.306213	22.589443
483.337006	147.711349
518.346558	129.587219
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429807
PEPMASS=445.867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_catechol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429807
SCANS=2653
36.442593	27.0
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1256.533447	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429811
PEPMASS=655.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
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INCHIAUX=RIDXZABGDLCKHJ-IZJXDIIJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429811
SCANS=2660
248.107025	54.120262
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655.440308	15910.075195
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429812
PEPMASS=451.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LVFJANAMCQTFNV-XZUFQSCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429812
SCANS=2661
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433.331024	320.520721
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429814
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=WTAVEKBGEXLMTO-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429814
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357.271545	36654.78125
375.282837	825.434937
393.311523	45.336784
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429817
PEPMASS=527.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C32H46O6/c1-19(15-29(36)38-23-7-5-20(6-8-23)16-28(35)37-4)24-9-10-25-30-26(12-14-32(24,25)3)31(2)13-11-22(33)17-21(31)18-27(30)34/h5-8,19,21-22,24-27,30,33-34H,9-18H2,1-4H3/t19-,21?,22-,24-,25+,26+,27-,30+,31+,32-/m1/s1
INCHIAUX=CJNMXSHBWZEHCE-RIFROMRWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429817
SCANS=2667
66.907349	504.865631
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120.956551	1085.597656
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123.010803	1702.662109
127.958679	279.10025
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133.002335	7997.602051
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137.000671	871.617676
137.035782	548.336548
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147.027847	12196.15625
148.971481	1426.388062
149.008286	3633.561035
149.044937	12176.831055
151.025543	612.527405
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155.001923	752.266235
157.018585	1737.269775
158.998306	478.381958
159.035736	6353.336426
161.015823	1663.29187
161.052551	18805.236328
163.033127	5287.024902
163.069351	8738.618164
166.993759	1298.343262
167.008682	229.554825
169.027069	640.703979
171.04335	2298.786377
173.023636	406.370941
173.060028	6988.476074
175.04097	2609.240967
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177.093933	1948.584351
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183.050598	700.595215
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187.083725	4918.275391
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189.100464	9413.432617
191.080444	736.576416
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199.0905	4421.6875
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201.070297	1610.865112
201.107147	25026.011719
203.087189	1754.989624
203.123611	1512.380371
205.102936	651.110779
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213.113159	3157.891357
215.093201	5914.97168
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217.109543	2488.143555
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219.128586	226.070557
223.102859	433.752075
225.118286	3719.696533
227.134689	2444.009521
229.115265	3667.052002
229.151764	1507.257568
231.131775	1561.459595
237.123383	1064.825928
239.137085	414.831238
239.142105	334.843842
241.154938	1653.792969
243.136963	7478.615723
243.173096	539.222046
251.145264	1895.456787
253.16098	1092.34668
254.170532	379.746033
255.141785	916.414001
255.177795	1749.566162
257.157379	1602.300293
259.176147	502.535767
265.165558	3301.070068
267.181976	2011.012451
269.161957	1312.654297
279.186676	740.517822
281.201996	6227.038574
283.181427	1360.541504
283.218353	75417.164062
289.12146	338.636993
297.200256	738.28949
297.237305	6933.141602
299.218292	282.688782
301.124908	470.2005
301.233551	5341.821289
303.140869	429.651184
307.224426	32542.626953
313.128571	268.997467
315.144257	5241.692383
325.239441	116282.859375
325.262024	935.574646
327.146179	2206.610107
329.162201	5817.955566
341.164551	7242.526855
341.237854	570.947327
343.181305	1037.884033
343.25235	3469.018799
355.182098	4605.630859
367.182037	596.121094
367.187622	353.903778
369.197876	997.27832
370.205414	239.85582
371.218109	452.470581
381.200989	7902.831543
383.216492	1655.253418
391.221466	236.557114
395.218597	2781.611816
397.234589	1001.152649
409.235138	8822.986328
413.27829	342.601196
423.251465	2151.236084
435.251312	2095.068115
449.26651	332.004028
473.304199	4922.705566
491.281616	232.861755
491.315521	281793.5
491.343079	1257.801514
491.901764	410.666901
491.928375	1349.141113
508.313843	1991.705811
509.326385	5515.90332
526.351624	441.896606
527.335876	698.919983
544.363037	867.362732
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429821
PEPMASS=492.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O
INCHI=InChI=1S/C31H44O7/c1-17(11-27(35)38-26-13-18(16-32)12-25(37-4)29(26)36)21-5-6-22-28-23(8-10-31(21,22)3)30(2)9-7-20(33)14-19(30)15-24(28)34/h12-13,16-17,19-24,28,33-34,36H,5-11,14-15H2,1-4H3/t17-,19?,20-,21-,22+,23+,24-,28+,30+,31-/m1/s1
INCHIAUX=NWLLCGSXHJXEAQ-YTHCZDFMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429821
SCANS=2673
21.970882	25.0
30.191872	48.0
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101.330467	27.0
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116.876045	126.0
120.993134	84.0
122.972198	73.0
122.986443	57.0
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134.772232	23.0
138.957367	25.0
138.98764	79.0
151.003784	29.0
166.988876	101.0
166.999878	270.747375
169.015366	1617.896606
169.027863	101.0
171.045624	74.0
175.039886	86.0
178.075989	23.0
183.004776	72.0
185.021942	71.0
187.03598	293.701508
195.046524	160.0
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212.109711	25.0
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220.696747	28.0
223.183731	27.0
225.073654	477.971832
228.453018	25.0
237.052246	53.0
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268.6828	24.0
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274.05658	25.0
284.230835	52.0
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289.098419	103.727272
289.110596	10947.180664
289.124054	73.788292
289.137238	75.0
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290.355255	33.0
292.037811	23.0
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294.342896	26.0
313.144379	66.0
324.200745	27.0
340.359222	25.0
375.953064	29.0
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447.294983	178.5
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518.568726	27.0
608.746765	30.0
609.591797	25.0
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700.306396	28.0
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705.223755	30.0
744.213257	27.0
750.736084	51.0
820.031128	25.0
874.652954	25.0
944.682922	29.0
1151.03064	32.0
1155.41272	28.0
1276.172852	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429824
PEPMASS=504.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-22,25-27,30-33,36-37H,4-14H2,1-3H3/t15-,16?,17-,18-,19+,20+,21-,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=WCQRQXQYWZVZTQ-JKOXXQNWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429824
SCANS=2678
80.935394	80.883026
84.895508	78.547302
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104.950531	80.380585
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117.976631	69.447639
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120.994438	303.712921
126.935936	367.348785
133.002502	256.563629
135.018478	171.223831
135.023453	93.714066
142.992294	95.47197
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155.00116	150.701645
156.066864	393.488342
157.018951	230.946518
159.035263	442.365479
161.016449	112.426849
161.05336	465.093414
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171.042999	229.404144
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229.153732	123.398537
231.042206	42.354538
233.112442	86.041
237.125137	122.115349
243.139725	109.21566
247.096725	85.996384
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253.127121	143.502014
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255.174393	144.667755
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261.118164	68.658539
261.155243	95.568932
265.166473	1997.476196
279.186432	322.360107
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284.216278	90.755608
297.236053	408.944336
299.217499	79.767853
301.233978	183.801315
305.205902	422.655457
307.224426	4422.020996
308.217682	134.809204
311.130829	151.545563
315.254486	56.857079
323.223755	1746.211792
325.239349	8021.000488
326.256622	99.030334
337.15506	104.165848
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341.239227	194.585678
343.232269	71.160202
343.253235	6783.713867
343.279205	80.040489
351.224762	51.946072
353.201141	31.785576
361.266602	1150.831177
367.254242	74.662201
371.174683	63.796013
402.19751	64.7369
403.245422	121.787636
410.277161	81.658737
433.270996	129.67334
451.284271	443.250641
457.295593	63.333771
469.295807	1597.796631
487.305145	10677.858398
495.285645	53.420986
505.315216	4612.570312
513.304871	37.862324
523.302551	145.464905
523.325439	11546.733398
523.352417	65.185905
540.343689	90.015572
558.390076	97.76825
559.348022	154.702682
559.359924	98.749954
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429826
PEPMASS=541.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-22,25-27,30-33,36-37H,4-14H2,1-3H3/t15-,16?,17-,18-,19+,20+,21-,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=WCQRQXQYWZVZTQ-JKOXXQNWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429826
SCANS=2680
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113.858162	22.0
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161.016174	75.0
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175.079086	94.0
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243.175262	57.0
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250.52327	21.0
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283.228302	78.0
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325.239441	733.053406
326.284882	84.0
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377.190063	37.0
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437.76767	26.0
445.25412	58.0
469.2966	60.0
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487.302032	515.857117
487.319305	99.0
488.296631	70.0
504.297791	93.0
505.314301	1614.178833
505.336639	141.0
513.188171	41.0
523.322998	189.302322
523.327026	155.0
530.070129	21.0
548.005554	24.0
576.159363	25.0
578.670044	22.0
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700.470886	28.0
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781.900513	29.0
808.475403	23.0
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1051.910034	25.0
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1067.575439	31.0
1139.25708	21.0
1216.069702	21.0
1217.223511	23.0
1290.848877	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429829
PEPMASS=450.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H47NO4/c1-16(12-23(31)32-15-25(2,3)28)19-6-7-20-24-21(9-11-27(19,20)5)26(4)10-8-18(29)13-17(26)14-22(24)30/h16-22,24,29-30H,6-15,28H2,1-5H3/t16-,17?,18-,19-,20+,21+,22-,24+,26+,27-/m1/s1
INCHIAUX=HWOWGMJCYUCAGN-JTODNIPGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429829
SCANS=2684
71.937393	7522.860352
72.921799	1846.836914
76.898285	361.786316
78.915894	925.548096
80.932823	2253.773926
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104.950386	3587.658691
106.967453	6416.825195
108.984772	4171.482422
110.965355	341.585236
115.96003	444.677704
116.958916	1100.251221
118.976151	4454.602051
120.994026	9728.476562
123.010979	1649.222778
128.968292	540.172302
130.985092	3842.462402
133.002365	6327.202637
135.019745	8570.929688
136.998093	343.537262
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301.233551	3476.16333
304.208374	1077.977661
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307.224915	26625.492188
315.216431	562.747009
318.226685	537.460938
324.252899	691.781189
325.239624	60260.574219
332.246185	2932.633057
341.237335	1399.637085
342.269806	7006.350098
343.253906	3494.447754
360.282898	1446.079102
378.294922	909.026489
396.324219	1195.292236
397.306335	7796.424316
414.335266	417743.46875
414.359894	12565.639648
414.528107	511.921417
414.894775	1388.937988
415.317169	1307.543945
416.318573	475.111725
432.318237	538.459656
432.34671	214181.8125
432.371857	5326.468262
432.922058	1262.293457
433.329651	1548.237549
434.334106	545.643311
450.326965	431.994873
450.357483	164128.5
450.945435	836.039978
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429832
PEPMASS=458.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19?,20-,21?,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-RCYRAFQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429832
SCANS=2688
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167.030594	84.120438
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173.06073	118.055252
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207.086624	51.587238
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215.130844	222.975433
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221.104584	133.095734
227.096375	83.439545
243.132523	50.653126
243.138519	44.359055
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249.150894	62.086666
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283.218231	925.361938
297.241241	175.150497
307.226624	515.373474
321.172333	46.136086
325.127594	27.208582
325.202515	31.433187
325.236755	1377.448242
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343.253265	1820.391479
353.203186	137.200134
367.176819	73.967857
367.185242	83.334679
371.210205	26.079113
441.262207	269.713348
459.218475	34.581448
459.272736	87.490005
459.33255	90.415802
459.347382	160.206711
460.293549	67.393265
460.398956	48.130054
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429833
PEPMASS=439.917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19?,20-,21?,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-RCYRAFQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429833
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429833
SCANS=2689
66.907982	85.218567
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157.018234	316.497345
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171.038116	82.728226
173.058945	408.389679
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179.032684	120.562859
179.039612	242.041702
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183.053131	72.248978
185.065201	268.08606
187.084427	386.088959
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191.120682	71.03965
193.06105	230.760056
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221.10614	217.683044
225.121185	514.457275
227.133423	568.770691
229.117447	103.251434
229.152573	57.064945
231.131699	237.616013
233.111404	539.308899
235.13092	136.732788
237.126785	223.03183
239.141083	240.291077
241.155716	159.761093
243.136581	1017.657349
247.134186	102.602509
249.150116	167.609009
254.17482	54.490345
261.152924	403.192474
265.165405	1036.499878
267.179626	268.482544
267.186798	135.586472
269.154938	96.410027
269.165588	95.437141
275.175385	62.318203
279.18924	185.796616
281.201752	1176.567627
283.182159	305.206268
283.217865	3689.41333
287.177917	169.443924
297.23996	665.576843
299.218597	50.351067
301.235107	187.078262
307.224335	3938.516602
307.241547	95.807518
309.18988	408.094086
325.239471	13264.452148
325.262756	80.029106
343.253021	7353.103027
349.226288	275.06131
441.336548	1486.016602
459.346893	4575.481445
477.319733	52.648933
477.358582	103.29821
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429835
PEPMASS=495.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19?,20-,21?,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-RCYRAFQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429835
SCANS=2691
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477.355621	875.627136
495.258881	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429837
PEPMASS=507.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H54O5/c1-21(18-28(35)36-17-9-7-5-4-6-8-16-32)24-10-11-25-29-26(13-15-31(24,25)3)30(2)14-12-23(33)19-22(30)20-27(29)34/h21-27,29,32-34H,4-20H2,1-3H3/t21-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=HWNJIMCFLZPIOT-SWNTUXKHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429837
SCANS=2694
52.530396	14.953893
461.335083	39.834412
461.34259	38.611748
462.341888	361.852539
507.395996	2568.501221
508.39212	135.543381
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429839
PEPMASS=386.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C25H42O5/c1-15(12-22(29)30-11-10-26)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,26-28H,4-14H2,1-3H3/t15-,16?,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
INCHIAUX=FROHOFSSUDKGKV-OXEKOAFDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429839
SCANS=2696
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429840
PEPMASS=367.855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_tetraethylene glycol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=FROHOFSSUDKGKV-OXEKOAFDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429840
SCANS=2697
54.899933	84.0
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369.21701	67.0
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369.273132	770.333313
369.409515	35.0
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505.441772	25.0
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1035.569824	27.0
1161.983154	27.0
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1260.77124	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429844
PEPMASS=555.387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=VHKCLEIPFTYQKO-SWNTUXKHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429844
SCANS=2702
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32.286087	25.0
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558.422607	60.0
559.236633	76.0
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633.020325	21.0
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951.532654	30.0
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1068.407837	24.0
1080.343994	28.0
1091.772705	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429846
PEPMASS=416.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H44O6/c1-15(10-23(31)32-14-18(29)13-27)19-4-5-20-24-21(7-9-26(19,20)3)25(2)8-6-17(28)11-16(25)12-22(24)30/h15-22,24,27-30H,4-14H2,1-3H3/t15-,16?,17-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=GRFUYWHWRUDCAX-GTRGNLJHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429846
SCANS=2705
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229.150375	41.258751
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343.257416	34.875778
361.228546	72.495453
399.251312	205.24057
399.293121	40.880741
417.297577	1112.382446
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429848
PEPMASS=506.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LKFWZOSEJIOGAU-AIMUGDPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429848
SCANS=2707
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429850
PEPMASS=543.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=nor-CDCA_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LKFWZOSEJIOGAU-AIMUGDPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429850
SCANS=2709
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506.319977	566.2005
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507.331146	16643.357422
525.340881	2158.564941
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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485.291718	3260.233887
503.230804	186.0
503.245667	251.888885
503.279022	234.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429859
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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485.291718	3260.233887
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429860
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017429860
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429864
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429864
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429864
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361.247009	59.25536
361.278168	14847.084961
379.289581	1319.855469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429865
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429865
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429867
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429867
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134.995087	105.144516
135.043915	13580.613281
136.052994	91.072075
153.054962	4931.394043
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429869
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429869
SCANS=2735
21.270559	36.0
28.025751	21.0
31.00901	21.0
32.2654	22.0
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40.551033	21.0
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52.999729	25.0
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276.497833	25.0
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301.829834	27.0
339.020264	50.0
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434.313599	44.0
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571.96051	21.0
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722.25824	21.0
722.515503	24.0
781.785828	21.0
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800.093445	21.0
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812.568909	25.0
816.153076	21.0
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857.03186	26.0
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924.344421	23.0
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978.609619	21.0
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1007.765991	22.0
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1186.561401	29.0
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1249.464233	24.0
1257.5896	26.0
1265.625366	27.0
1287.343506	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429870
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429870
SCANS=2736
29.01475	100.0
31.989691	148.0
38.015896	70.0
39.018284	66.0
39.023197	1059.834961
39.752037	97.0
40.018734	98.0
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41.039913	450.350494
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44.013542	79.0
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51.018143	50.0
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80.049606	8990.592773
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82.065445	42.0
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94.040718	514.799622
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106.052437	201.0
106.853798	81.0
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107.015007	61.0
107.036171	140.0
107.047668	46.0
107.060112	47002.15625
107.091568	39.0
107.148758	61.0
107.163055	51.0
108.055214	181.0
108.097603	39.0
108.650208	54.0
108.661522	31.0
109.00222	37.0
109.074959	329.504578
109.087738	31.0
109.753433	39.0
116.930054	37.0
121.075951	120.0
121.087898	106.0
123.043854	226.0
123.079803	359.0
123.091476	31648.820312
123.10482	47.0
123.435654	35.0
124.041504	68.0
124.303177	44.0
191.17099	31.0
371.616821	35.0
403.177399	35.0
931.401306	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429871
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429871
SCANS=2737
37.008289	355.202789
38.015297	398.201416
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40.98727	54.715084
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110.035583	1632.311523
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113.055855	89.969841
120.979347	87.174484
121.028236	524.857544
121.978424	70.040688
122.035255	243.467316
122.948311	145.376343
123.043816	12804.689453
123.055763	41.257126
123.082382	68.43856
124.051796	916.60907
125.023125	23296.025391
126.070015	47.623196
127.0756	867.466919
128.959351	81.383896
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137.022247	227.295792
137.027817	80.439812
138.031097	141.134003
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139.043381	104.816895
140.035873	87.783302
140.046875	29825.121094
140.062134	41.624191
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150.029648	97.494003
154.063034	118.544701
155.070175	1868.914062
164.970459	184.246185
165.97438	80.101662
174.967468	176.508102
183.061264	46.584385
183.065735	62.38409
183.089325	58.413723
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429873
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429873
SCANS=2740
41.038891	151.302643
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253.15892	13759.515625
271.169281	1837.176392
271.187378	116.166367
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429874
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429874
SCANS=2741
29.003391	29.664057
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154.003204	40.846794
158.921402	65.367622
195.101624	37.698624
195.112366	115.016785
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429876
PEPMASS=407.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Me-Deoxycholic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@@]2([C@]3(C[C@H](O)[C@@]4([C@H](CC[C@]4([C@@]3(CC[C@@]2(C1)[H])[H])[H])[C@@H](CCC(OC)=O)C)C)[H])C
INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1
INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429876
SCANS=2743
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429880
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017429881
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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1146.207031	37.0
1223.760254	28.0
1242.189331	35.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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459.342194	21925.533203
477.352539	1193.224976
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429890
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429890
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429892
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429909
SCANS=2784
39.022953	1208.772949
41.00346	73.07003
43.018253	13612.295898
43.025681	84.208153
43.093929	49.928051
50.015503	670.37207
51.02335	4581.450195
53.002319	462.522095
53.038868	1119.501953
55.018272	870.674194
55.053986	110.480568
62.015575	88.727585
63.02346	692.782837
65.038216	960.532288
68.997292	3934.068848
69.033104	97.447479
77.001152	98.725662
77.038506	25346.714844
79.054298	4102.950684
79.061462	159.722763
81.032051	295.354004
81.03376	248.877609
83.048759	134.955368
89.039398	169.016663
91.056053	122.005768
93.033218	629.7276
95.049805	116.523277
105.043854	177.787994
106.926414	45.898808
107.049286	37569.082031
111.041504	315.896118
111.045067	859.952087
134.990128	50.620625
135.013046	97.031166
135.044159	15839.619141
153.055054	5313.675781
154.054474	275.515594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429911
PEPMASS=533.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=C/CC=O)/C(=C/O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H48O7/c1-19(7-10-28(36)38-27(18-33)26(37-4)6-5-15-32)22-8-9-23-29-24(12-14-31(22,23)3)30(2)13-11-21(34)16-20(30)17-25(29)35/h6,15,18-25,29,33-35H,5,7-14,16-17H2,1-4H3/b26-6+,27-18-/t19-,20?,21-,22-,23+,24+,25-,29+,30+,31-/m1/s1
INCHIAUX=SGLFJVUESJDNOP-XVCGOQIUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429911
SCANS=2786
33.015621	23.0
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103.563828	26.0
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145.683304	25.0
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153.076141	75.0
154.078781	77.0
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159.893738	23.0
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175.072021	61.0
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181.120834	88.0
201.362213	24.0
204.692688	23.0
231.475479	25.0
255.632141	23.0
259.165283	60.0
264.204071	58.0
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323.238617	41.0
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343.267151	30.0
359.25296	196.893616
359.269165	65.0
359.497375	33.0
395.710083	26.0
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417.22345	65.0
418.857483	44.0
427.236664	45.0
440.549988	42.0
451.036713	35.0
452.359894	31.0
457.349121	62.0
483.271637	36.0
497.291107	101.0
497.300903	59.0
497.330536	79.0
498.289856	96.0
514.345337	51.0
532.343201	82.0
533.181274	47.0
533.194946	54.0
533.225037	85.0
533.238098	104.0
533.267822	60.0
533.283813	50.0
533.319946	546.610474
533.345337	60830.144531
533.365845	136.0
533.415955	34.0
533.448303	194.0
533.846741	29.0
533.992615	48.0
534.038269	61.0
534.19104	42.0
534.302734	71.0
534.370117	31.0
534.562805	43.0
534.806885	28.0
535.060242	30.0
535.286194	23.0
535.562439	32.0
535.731384	29.0
535.822754	29.0
535.891296	27.0
535.923279	36.0
535.99176	30.0
536.611023	23.0
541.166626	45.0
550.294067	32.0
612.058716	28.0
615.862732	23.0
686.867981	25.0
811.545898	23.0
818.715027	31.0
872.918579	23.0
894.992554	67.0
920.356873	23.0
953.528564	25.0
1087.052734	44.0
1250.209229	30.0
1264.904541	25.0
1288.351196	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429912
PEPMASS=506.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O
INCHI=InChI=1S/C32H46O7/c1-18(5-8-28(36)39-27-14-19(17-33)13-26(38-4)30(27)37)22-6-7-23-29-24(10-12-32(22,23)3)31(2)11-9-21(34)15-20(31)16-25(29)35/h13-14,17-18,20-25,29,34-35,37H,5-12,15-16H2,1-4H3/t18-,20?,21-,22-,23+,24+,25-,29+,31+,32-/m1/s1
INCHIAUX=MVMQSUMWVOFSCX-JRQQHJSISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429912
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429912
SCANS=2787
30.327055	23.0
47.983475	21.0
61.305889	21.0
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100.824951	33.0
102.126976	57.0
107.083443	51.0
108.10791	21.0
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111.082634	92.0
127.074043	84.0
135.115234	213.0
146.137375	29.0
147.115875	53.0
149.045303	111.0
155.071167	94.0
159.117416	80.0
167.07074	177.0
173.134842	81.0
175.149063	58.0
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181.122162	58.0
183.06337	69.0
199.145004	77.0
199.351135	21.0
201.165588	107.0
211.151611	88.0
213.157837	63.0
213.166473	77.0
213.182327	29.0
215.140244	65.0
224.640991	21.0
231.176849	117.0
233.980118	23.0
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251.177872	129.0
259.205017	80.0
281.229401	128.0
283.239532	222.0
285.127502	28.0
297.206665	52.0
297.252594	50.0
307.226776	102.0
307.24408	74.0
325.251678	389.0
325.28006	29.0
326.259491	72.0
327.963684	40.0
337.525757	29.0
341.016876	81.0
343.014923	48.0
362.271423	42.0
383.248444	54.0
397.207092	64.0
411.207306	58.0
434.418762	23.0
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471.437103	58.0
478.39505	25.0
488.3125	49.0
490.305145	83.0
496.562408	25.0
506.245819	67.0
506.293976	191.228256
507.268097	80.0
507.310394	274.0
507.358612	31.0
509.83963	37.0
510.450256	21.0
530.441772	29.0
534.289062	31.0
543.022827	23.0
548.73053	22.0
579.416077	37.0
581.574585	21.0
810.023193	28.0
817.704651	29.0
874.061646	25.0
896.288818	22.0
976.953796	34.0
1060.081787	33.0
1093.907959	29.0
1123.167236	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429914
PEPMASS=543.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)c1O
INCHI=InChI=1S/C32H46O7/c1-18(5-8-28(36)39-27-14-19(17-33)13-26(38-4)30(27)37)22-6-7-23-29-24(10-12-32(22,23)3)31(2)11-9-21(34)15-20(31)16-25(29)35/h13-14,17-18,20-25,29,34-35,37H,5-12,15-16H2,1-4H3/t18-,20?,21-,22-,23+,24+,25-,29+,31+,32-/m1/s1
INCHIAUX=MVMQSUMWVOFSCX-JRQQHJSISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429914
SCANS=2789
33.884129	27.0
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323.238617	35.0
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325.248199	429.96933
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343.262543	191.298447
343.265259	463.678375
344.971161	23.0
359.261566	197.0
403.530487	25.0
409.380615	59.0
419.455414	22.0
426.777924	21.0
463.30603	49.0
469.363495	87.0
493.565796	22.0
507.304535	97.0
542.381531	33.0
543.324036	60.0
543.36084	44.0
543.439026	91.0
582.853027	27.0
618.325989	32.0
641.950867	21.0
710.490295	36.0
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805.878113	24.0
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1007.206482	36.0
1183.872803	23.0
1203.928955	23.0
1209.803955	23.0
1235.440186	39.0
1283.606445	23.0
1296.914551	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429916
PEPMASS=557.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H48O7/c1-19(6-9-29(37)40-31-27(38-4)14-20(18-34)15-28(31)39-5)23-7-8-24-30-25(11-13-33(23,24)3)32(2)12-10-22(35)16-21(32)17-26(30)36/h14-15,18-19,21-26,30,35-36H,6-13,16-17H2,1-5H3/t19-,21?,22-,23-,24+,25+,26-,30+,32+,33-/m1/s1
INCHIAUX=JYOKLWIPHKDBMT-MGFIWHBYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429916
SCANS=2791
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387.220306	78.0
397.194244	100.0
399.211426	60.0
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425.230896	158.0
451.243286	108.0
456.389557	75.0
466.328796	81.0
489.299988	115.0
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500.27182	67.0
505.336029	65.0
507.286621	115.840912
507.31189	1458.818237
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510.40567	108.0
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525.319702	92.0
539.320557	71.0
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539.364075	79.0
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556.367859	67.0
556.396545	74.328125
556.400513	85.571426
556.419678	125.0
556.422668	62.0
556.444397	508.450928
556.474915	77.0
557.311768	148.0
557.347107	14068.260742
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429917
PEPMASS=449.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H48O4/c1-17(7-10-24(31)32-26(2,3)4)20-8-9-21-25-22(12-14-28(20,21)6)27(5)13-11-19(29)15-18(27)16-23(25)30/h17-23,25,29-30H,7-16H2,1-6H3/t17-,18?,19-,20-,21+,22+,23-,25+,27+,28-/m1/s1
INCHIAUX=UUNAJEAJCKMOKU-FMGXKLSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429917
SCANS=2792
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471.301208	113.0
471.321777	218.5
471.34436	152277.1875
471.37085	817.196594
471.527069	42.0
471.537781	44.0
471.548492	56.0
471.659912	92.0
471.670654	44.0
471.688843	93.0
471.699738	50.0
471.724213	27.0
471.918243	95.0
471.945099	622.0
471.998535	63.0
472.292267	33.0
472.303528	95.376472
472.320129	33.0
472.605377	27.0
472.616089	39.0
472.691162	27.0
472.725494	33.0
472.770538	49.0
472.855957	72.0
472.864197	50.0
472.961487	53.0
472.993683	31.0
473.010864	27.0
473.118164	28.0
473.219025	31.0
473.253357	33.0
473.352112	29.0
473.487366	28.0
473.504547	27.0
473.727844	26.0
473.934021	26.0
474.314301	55.0
474.572174	34.0
474.85379	31.0
474.929047	46.0
475.927277	29.0
476.846832	29.0
477.53006	28.0
484.152679	50.0
489.351166	434.0
489.372711	67.0
529.104187	37.0
632.466614	39.0
671.087708	31.0
726.131592	29.0
786.897278	31.0
787.650269	30.0
845.281189	35.0
849.670105	31.0
864.047241	29.0
996.367004	26.0
1061.309326	27.0
1063.978882	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429918
PEPMASS=464.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO4/c1-17(6-9-24(32)33-16-26(2,3)29)20-7-8-21-25-22(11-13-28(20,21)5)27(4)12-10-19(30)14-18(27)15-23(25)31/h17-23,25,30-31H,6-16,29H2,1-5H3/t17-,18?,19-,20-,21+,22+,23-,25+,27+,28-/m1/s1
INCHIAUX=YTHBONLPIJZFQE-FMGXKLSHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429918
SCANS=2794
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25.242321	33.0
41.583504	31.0
46.475491	22.0
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86.097099	2441.273438
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90.62117	25.0
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104.105957	520.0
105.069366	98.0
107.085487	71.0
110.852936	27.0
118.238579	22.0
118.7939	39.0
125.210152	27.0
133.103256	67.0
135.115326	237.0
135.119965	71.0
135.123398	32.0
139.074341	39.0
143.085739	48.0
145.102722	96.0
147.11792	285.0
149.13446	58.0
161.09996	90.0
163.147705	80.0
171.116776	88.0
173.132233	39.0
175.145599	166.0
181.084991	25.0
183.143478	119.0
185.128998	79.0
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200.952194	22.0
211.153046	60.0
213.090134	93.0
213.159271	99.0
216.179138	92.0
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231.170853	75.0
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232.751709	26.0
233.150177	105.0
241.196228	82.0
243.104675	51.0
247.029404	26.0
247.181412	71.0
261.189209	147.0
283.213104	65.0
283.246735	138.0
283.721436	35.0
287.195831	143.0
295.135101	56.0
307.236115	148.0
315.228271	36.0
321.079865	27.0
323.238617	54.0
334.860962	25.0
338.283875	42.0
341.255615	78.0
343.261658	211.0
343.268982	54.0
350.989655	53.0
382.229279	60.0
391.952637	24.0
397.308716	424.305786
407.307098	23.0
410.249481	40.0
428.254913	50.0
429.137909	82.0
433.331177	157.613403
446.27179	90.0
446.328064	29.0
446.360718	550.0
462.932343	42.0
464.315369	66.0
464.328125	56.0
464.340881	35.0
464.372803	13325.561523
464.787476	72.0
465.310883	40.0
465.340698	39.0
465.355591	57.0
466.088043	30.0
467.025787	29.0
467.526978	26.0
547.14386	44.0
565.305298	23.0
603.261536	25.0
647.158569	22.0
735.36261	23.0
779.519226	29.0
799.722229	25.0
833.925598	23.0
1008.077148	30.0
1198.010132	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429919
PEPMASS=414.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_1,3-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H46O5/c1-17(5-8-24(31)32-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3/t17-,18?,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=JILWCJRSMZMNLK-SEMOXJDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429919
SCANS=2795
81.069992	285.936066
91.053154	114.190613
93.070496	119.583267
105.068687	66.933586
107.0839	321.618256
109.099632	462.880432
119.04673	41.770466
119.085716	370.13269
121.100174	334.540924
131.085876	210.389252
133.100937	198.069443
133.104248	104.49897
135.11644	420.479736
145.102005	202.428177
147.118256	391.781952
149.132233	393.646881
153.089966	88.517456
155.082687	155.0
159.112778	176.097305
161.13327	189.307388
163.148163	300.195679
171.117218	298.128815
173.132492	413.292694
175.144714	269.867767
182.103455	94.521469
185.134842	251.166534
187.147995	192.420151
189.162048	136.096741
195.113403	72.175163
197.133118	336.083221
199.149277	406.067017
201.163116	423.056488
211.145416	74.019463
213.162674	299.392151
215.140915	377.728027
215.178284	272.080658
225.163101	80.264442
227.176865	139.523209
229.156845	191.587875
231.172882	86.272469
243.208435	78.103378
247.170456	181.685196
251.175766	80.155701
267.208252	97.004013
281.225281	284.113739
283.241882	949.201172
297.258698	111.229118
305.215546	193.404037
307.24292	680.445557
319.226624	123.926163
321.243896	82.361755
325.251862	2042.654907
325.263336	51.797207
343.263733	853.26416
415.319946	803.625854
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429921
PEPMASS=451.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H46O5/c1-17(5-8-24(31)32-14-4-13-28)20-6-7-21-25-22(10-12-27(20,21)3)26(2)11-9-19(29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3/t17-,18?,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=JILWCJRSMZMNLK-SEMOXJDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429921
SCANS=2797
74.060623	75.807816
81.069298	60.972248
105.068855	79.936287
107.084419	140.659805
109.098045	153.835571
121.100731	208.761566
133.100937	258.079102
135.118118	202.471924
147.116348	192.068558
149.132645	325.281586
159.116943	78.504623
161.131287	247.080139
163.146805	309.348419
171.115158	138.045212
173.132401	212.74202
174.111526	87.348404
177.127655	69.780067
177.166565	72.137718
183.116608	127.715309
187.148224	288.870667
189.165253	51.908531
195.11647	105.975601
199.146713	201.016434
201.164093	242.522095
213.164322	205.048843
215.180603	206.949585
225.161972	111.533417
227.17984	70.100716
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241.196228	66.917786
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249.148621	88.44912
263.165283	70.072968
281.224426	279.064606
283.243164	790.0625
303.192871	58.990749
307.226135	79.467621
307.24176	1327.942749
325.251953	3456.657715
325.273804	86.970749
343.260742	538.193176
399.288513	3022.351807
415.317108	214.777802
417.304077	235.018356
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429924
PEPMASS=400.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H44O5/c1-16(4-7-23(30)31-13-12-27)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,27-29H,4-15H2,1-3H3/t16-,17?,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=ORNZHDIKGWXOSY-SSPLADLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429924
SCANS=2801
67.0541	142.495255
79.054169	121.32151
81.069748	535.28949
93.069633	359.933472
95.084412	581.573853
97.063934	188.432983
105.070381	548.55011
107.085388	1060.17334
109.09967	306.919006
109.10318	119.937508
115.055626	44.810722
117.070824	166.564209
119.084091	507.497986
121.101555	928.284302
123.078362	73.735535
123.117172	149.63092
131.08374	325.700073
133.100983	624.200012
135.078201	48.050999
135.115601	850.122559
143.085556	172.317474
145.100906	962.587646
147.116318	783.957642
149.131683	368.112
155.0849	103.597252
157.100922	238.633545
159.116348	268.528931
161.131409	681.510437
163.148819	361.525513
171.11586	486.14386
173.131485	777.923523
175.147491	480.472809
177.159943	87.171135
183.11554	81.081238
185.132919	634.715088
187.146378	762.940552
189.128174	235.717514
189.162552	244.598221
197.13179	312.499695
199.145157	540.657227
201.163635	1262.4646
203.145172	142.57811
203.180313	122.486916
211.148621	310.426514
213.164307	460.768677
215.141418	703.013062
215.179733	631.371399
217.157623	344.947388
223.154037	61.949001
225.161621	510.982819
227.178558	294.884338
229.156815	511.903137
231.176147	117.84259
239.16452	162.946396
241.191727	82.720825
243.172333	493.865417
251.175919	184.133636
255.207458	199.084671
265.191925	137.293884
267.196442	78.65773
267.2117	195.739563
279.209778	68.177185
281.225922	722.208313
283.24234	1682.524658
291.191772	232.715256
293.211121	141.184036
297.259613	362.677002
305.213776	117.225563
307.24234	1842.1698
319.225677	161.220856
325.25238	5185.57666
383.297516	59.159039
401.30368	2403.252441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429926
PEPMASS=437.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H44O5/c1-16(4-7-23(30)31-13-12-27)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,27-29H,4-15H2,1-3H3/t16-,17?,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=ORNZHDIKGWXOSY-SSPLADLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429926
SCANS=2803
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69.032539	180.583481
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111.080147	853.552246
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121.100929	2989.066406
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237.146744	361.313965
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239.178452	419.773926
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253.191666	270.721252
253.197235	227.20076
255.175262	112.212334
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257.191101	505.771149
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267.21048	1248.325928
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279.197266	334.151001
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281.224762	4070.145996
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283.241119	7621.463379
283.263123	45.351173
291.194641	747.33252
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299.236176	123.824364
301.252686	432.460632
305.211365	567.938782
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319.224701	529.981934
325.252289	36392.851562
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343.263275	1781.190186
345.235901	52.838474
359.263092	86.722321
383.294098	182.368423
401.214874	48.419235
401.304382	18408.142578
419.313446	782.272156
437.194	148.204559
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429929
PEPMASS=446.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_benzyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O4/c1-20(9-12-28(34)35-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(32)17-22(30)18-27(29)33/h4-8,20,22-27,29,32-33H,9-19H2,1-3H3/t20-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=UOBHRNGJHROPKX-ULZPYFSESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429929
SCANS=2807
67.054886	174.152771
77.038017	238.070862
79.053505	323.518768
81.069824	848.230957
83.085014	135.449814
88.113625	97.417259
91.053841	214.240311
93.069473	1003.526917
95.045784	129.531723
95.050201	357.068787
95.085884	1326.436279
105.069611	1236.95874
107.085533	1282.181641
109.064499	73.025459
109.101105	1638.130005
111.079826	86.545837
117.068115	193.90979
119.085258	1184.629761
121.064194	74.250916
121.100891	1984.919678
123.080231	575.690857
123.115257	105.077278
129.070023	70.898514
131.08429	458.315643
133.100449	1293.199951
133.10524	172.886398
135.079071	144.004044
135.112518	126.113564
135.11702	1388.282349
135.122269	103.583031
143.083694	183.533432
145.100784	1173.369629
147.116211	1923.321777
149.098312	25.994032
149.131699	1196.13562
156.089066	43.089931
157.09967	543.161682
159.116013	1154.326904
161.096802	295.538696
161.132385	1773.91272
163.110123	405.925354
163.148132	895.07959
169.103043	143.610214
171.11676	957.990173
173.098297	129.734558
173.132706	2212.260498
173.146423	87.572433
174.131607	73.745903
175.10968	297.399048
175.148315	1428.756592
177.128036	428.655701
177.163086	467.375275
182.110519	73.835785
183.115845	256.931549
185.131927	738.611328
187.147339	1857.338623
189.127197	402.122711
189.163589	607.858459
191.140106	386.57901
197.134171	323.873871
199.147339	809.902283
201.125229	357.155884
201.163696	1486.75708
203.143799	501.628479
203.181015	357.549042
212.149231	65.861076
213.163315	882.600525
215.142487	1009.318481
215.148117	14.948787
215.178879	2555.640381
216.187195	76.334816
217.157608	644.578979
217.19458	236.331345
225.160477	404.299835
227.179031	410.529938
229.156754	544.429382
229.193787	263.450531
231.173584	374.063599
237.165985	65.584167
241.192245	69.030815
241.19455	52.977757
241.197205	72.021782
243.174316	704.128967
243.211838	79.37854
251.179367	223.105835
253.192474	205.68364
255.212952	152.223343
257.18985	258.778992
265.196716	128.73735
267.20755	171.638458
267.213898	263.162994
269.194244	73.748665
279.207458	18.81743
281.225311	1190.674927
283.171234	192.655975
283.206604	50.399853
283.241211	6568.409668
285.185669	296.133423
297.186707	112.919922
297.256134	305.682373
299.203186	119.865349
307.241882	2232.330322
311.201752	229.516022
313.21051	64.857071
325.217651	253.908829
325.251373	4800.242676
325.261658	96.247269
337.21405	723.218384
337.22049	40.342323
339.231781	438.516541
351.226349	57.831902
351.232574	718.700317
353.246979	447.070618
366.253174	98.252853
379.262787	84.777855
429.315643	218.831543
447.302246	36.666611
447.325165	5017.686035
447.350037	79.341782
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429931
PEPMASS=483.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O4/c1-20(9-12-28(34)35-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(32)17-22(30)18-27(29)33/h4-8,20,22-27,29,32-33H,9-19H2,1-3H3/t20-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=UOBHRNGJHROPKX-ULZPYFSESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429931
SCANS=2809
79.057381	65.196083
89.059334	732.692444
89.06546	78.084969
105.069565	366.869354
107.085449	235.160858
119.085747	137.640533
121.100845	395.398773
133.085007	910.422485
133.099518	453.605194
135.117432	767.497375
149.134048	267.09079
159.116333	453.186981
163.146851	325.947784
175.14563	328.432098
177.11264	461.909973
187.147385	399.828094
189.12886	131.58342
189.162735	415.228851
201.163422	349.297943
213.164352	92.365822
215.17775	807.078613
217.159088	165.941193
225.162231	227.047852
229.161316	158.562103
239.145309	143.143784
271.169586	134.352951
283.174561	2361.15332
283.232361	57.470596
283.241211	1957.379883
307.241669	1728.473267
311.196869	113.830086
325.253876	3045.802979
337.215454	267.006592
351.230194	443.647156
353.247498	276.79184
365.246704	176.34642
429.311127	118.813004
447.298462	121.254913
447.325623	4022.967041
465.38028	85.235283
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429933
PEPMASS=513.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O6/c1-18(4-9-28(36)37-22-6-5-19(17-32)26(34)16-22)23-7-8-24-29-25(11-13-31(23,24)3)30(2)12-10-21(33)14-20(30)15-27(29)35/h5-6,16-18,20-21,23-25,27,29,33-35H,4,7-15H2,1-3H3/t18-,20?,21-,23-,24+,25+,27-,29+,30+,31-/m1/s1
INCHIAUX=ATQBNJWWUVHZSK-WEDIWSJXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429933
SCANS=2811
36.215679	32.0
39.569309	37.0
47.604221	26.0
61.812168	25.0
63.724144	27.0
89.05941	102.0
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103.031342	86.0
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117.090187	79.0
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121.102798	134.0
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123.077461	38.0
124.11953	39.0
131.083649	48.0
133.085434	171.0
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137.095215	78.0
142.885162	27.0
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159.290451	26.0
177.113312	283.252106
190.148499	25.0
197.133972	50.0
197.237885	24.0
207.433289	34.0
208.264008	29.0
215.18222	77.0
216.151581	135.0
221.133743	113.0
224.117798	67.0
231.173859	50.0
243.173904	29.0
265.157562	39.0
265.194519	161.0
266.170715	73.0
281.222412	62.0
282.230988	69.0
283.1716	81.0
283.179474	90.0
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287.197144	66.0
297.25769	52.0
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301.248199	67.0
307.2435	166.0
307.251892	92.0
310.632721	28.0
325.240906	46.0
325.254303	570.0
326.251373	427.0
327.200684	272.0
327.211884	69.0
329.199554	48.0
331.189636	58.0
340.323059	29.0
341.248322	52.0
349.484741	26.0
362.273285	79.0
369.279694	75.0
369.306244	23.0
383.258118	47.0
387.297974	48.0
401.303802	152.0
402.322388	84.0
408.329254	29.0
415.32312	53.0
420.251953	53.0
427.424316	29.0
445.126129	34.0
450.008423	26.0
459.343719	211.0
460.293121	58.0
464.713013	23.0
468.154419	37.0
468.664764	62.0
477.359741	48.0
479.358032	71.0
494.076691	37.0
495.393433	65.0
496.272247	71.0
507.660919	45.0
512.407104	66.0
513.276306	48.0
513.319458	16836.630859
513.35675	25.0
513.473022	31.0
513.754761	56.0
514.197632	31.0
514.258057	85.0
514.284912	62.0
514.428101	51.0
514.792969	26.0
518.098022	24.0
522.797852	23.0
660.85199	29.0
713.267578	27.0
793.203735	29.0
818.768677	23.0
849.621216	26.0
916.200928	25.0
954.954956	28.0
1010.105042	29.0
1078.270996	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429934
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429934
SCANS=2812
25.74448	37.0
30.983139	26.0
37.007896	66.0
38.444111	27.0
39.025639	91.0
39.057079	23.0
47.580399	25.0
48.356686	36.0
50.340286	23.0
52.937927	29.0
55.054161	73.0
55.19701	25.0
67.649254	23.0
73.8573	29.0
74.565323	23.0
77.037689	237.446762
77.047913	29.0
79.054482	84.0
81.891121	23.0
89.633904	23.0
93.033997	134.0
95.049019	48.0
96.053986	104.0
97.067162	56.0
103.943718	107.0
104.969269	72.0
107.25811	29.0
110.094856	79.0
111.043121	66.0
112.700317	23.0
121.065117	74.0
122.058319	71.0
122.943954	32.0
123.0895	90.0
130.9086	74.0
131.015869	23.0
131.946976	35.0
141.945557	25.0
146.741531	24.0
157.674484	23.0
161.990326	23.0
166.382263	27.0
168.080521	41.0
170.01503	26.0
182.408493	24.0
184.695633	27.0
191.743683	24.0
192.545135	24.0
232.488358	27.0
234.653717	25.0
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236.413254	35.0
237.374527	27.0
252.673447	32.0
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255.704712	29.0
287.946716	26.0
293.598022	32.0
335.270935	23.0
336.004822	24.0
348.353149	40.0
357.477936	29.0
366.282471	23.0
407.111969	23.0
429.816284	23.0
488.460785	39.0
499.102875	36.0
500.501373	34.0
511.59668	35.0
511.65918	31.0
528.688904	23.0
537.139099	25.0
543.305664	30.0
563.804932	30.0
576.991333	29.0
579.549072	29.0
584.53595	25.0
600.470642	25.0
602.345825	33.0
661.96344	29.0
665.000427	23.0
693.459534	30.0
779.158386	29.0
789.259949	30.0
790.799072	46.0
808.479431	28.0
813.033447	33.0
817.820374	33.0
939.005676	25.0
961.812256	24.0
973.210388	25.0
999.911255	27.0
1005.578857	30.0
1049.328247	50.0
1095.866821	25.0
1111.788208	43.0
1120.292358	25.0
1137.025024	24.0
1148.237793	25.0
1195.944946	31.0
1204.641113	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429935
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429935
SCANS=2813
37.008938	201.537811
38.015865	101.957863
39.023384	2074.881104
39.0299	88.367897
41.038788	3252.626953
43.017693	103.042137
50.015137	1456.443726
51.023121	3193.166992
52.014793	99.089134
52.025326	179.25769
52.030869	10095.265625
53.002121	509.987
53.037636	477.314209
55.018112	1296.970703
63.021568	108.59967
63.0247	100.894653
64.030518	245.6353
65.038696	6898.182617
65.046707	79.442467
66.047249	382.827606
67.054207	2528.795898
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69.033165	935.086243
77.038322	7287.659668
77.047165	98.457039
79.017334	2384.076172
79.054466	59.615887
80.025513	13544.827148
81.033157	1181.131348
81.068214	94.978928
84.959091	697.047668
91.056114	80.653168
92.026329	92.432762
93.03334	700.903442
94.990868	26.468395
95.037918	152.343628
95.042175	255.494324
95.049065	121748.484375
95.060745	653.312866
95.306969	196.632095
95.319008	315.144928
96.020554	428.343628
97.028229	10420.432617
97.037453	101.564034
97.064636	178.165359
98.983765	91.773087
99.043907	101.752014
100.952927	243.973282
101.955063	68.915718
102.969238	563.264648
105.033188	105.175064
107.012794	2368.283447
107.049232	66.468391
108.020607	4103.006836
109.02153	128.921082
110.036469	1312.251099
112.052628	343.31604
121.027321	211.226639
122.035965	438.873566
123.044144	8928.430664
125.023415	15765.207031
126.06617	83.884941
127.075493	511.774109
130.976624	117.826584
136.936417	50.59967
137.021317	130.178268
139.037567	590.708313
140.046616	19736.238281
140.956284	61.367901
146.958099	348.053497
146.963089	143.753662
147.957428	109.742302
155.070999	946.19928
164.972	66.636955
174.964355	87.557533
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429936
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429936
SCANS=2815
77.038338	212.384827
79.054512	183.282394
81.070145	396.712341
91.05481	111.947525
93.066124	104.909653
93.070419	281.74118
95.085083	115.840797
103.054703	65.584587
105.069016	471.719452
107.048103	254.021851
107.08519	91.057129
115.053101	188.94545
117.070213	30.981192
121.064713	76.993446
127.053329	129.703003
131.049179	191.21669
131.084885	257.532654
133.06424	2736.146973
141.070145	184.979218
144.057037	428.390625
147.081375	105.518555
151.113312	45.509075
153.070038	31.52294
157.064713	1987.535889
159.080521	2295.780762
165.069977	106.453751
167.08548	71.304649
171.080353	261.507385
173.096451	221.397247
177.07251	53.105751
179.084946	36.964161
181.064194	81.390709
183.079559	215.910278
185.096466	384.924652
196.084641	45.398159
197.095352	561.124695
198.087433	68.194061
198.093582	45.327122
201.126877	156.687012
211.104309	35.320591
211.112564	344.51825
213.128357	467.206665
253.157806	1360.443359
271.166748	117.550049
271.173126	77.063393
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429937
PEPMASS=195.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429937
SCANS=2816
20.884977	86.0
24.308752	73.0
27.024593	104.0
29.002926	394.0
29.01375	186.0
30.207092	106.0
31.990364	207.5
36.339287	54.0
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38.001862	60.0
38.247375	76.0
38.312084	66.0
38.866158	99.0
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40.883415	111.0
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43.017902	1987.405518
43.18222	72.0
43.187405	54.0
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43.815388	86.0
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44.969082	106.0
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45.001507	54.0
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45.033817	46089.0
45.041229	59.0
45.400845	60.0
45.549221	54.0
45.632946	75.0
45.854046	63.0
45.881443	58.0
46.040089	260.909607
53.998474	87.0
54.041985	56.0
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71.049835	84.0
73.064072	81.0
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79.053604	83.0
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87.043884	167.0
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91.053741	71.0
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102.047226	63.0
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107.06813	81.0
109.103241	92.0
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119.084435	105.0
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122.014717	123.0
128.059158	77.0
129.06601	74.0
133.084442	282.0
133.086075	396.365295
133.091873	102.0
134.105713	104.0
135.05574	85.0
136.96933	62.0
137.082504	99.0
138.068512	73.0
138.091705	87.0
139.05455	66.0
150.080612	79.0
151.026108	58.0
151.037018	105.0
152.064117	149.0
153.062714	88.0
153.06926	184.0
155.08223	115.0
163.053207	79.0
165.069138	636.0
167.086426	345.0
177.068573	80.0
177.075134	66.0
177.106079	153.0
178.074188	131.0
179.085144	225.782608
180.079971	56.0
180.085266	83.0
180.092453	372.0
191.070709	70.0
193.064362	64.0
194.089813	140.0
194.098267	189.744446
194.104935	88.0
195.082153	58.0
195.117584	128.0
196.051575	215.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429938
PEPMASS=393.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429938
SCANS=2817
93.069664	70.410393
109.064575	164.216919
109.102196	70.023628
121.101135	87.141518
135.115417	95.127357
145.099365	42.410389
159.115768	154.245239
163.14801	115.207542
187.147308	114.50943
215.176422	48.429241
262.188538	61.966988
283.240265	64.268875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429939
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429939
SCANS=2819
67.054443	205.60997
77.038017	195.606339
79.054474	616.876221
81.069748	548.854431
91.054253	1190.045166
93.069611	278.196564
95.083725	233.089966
97.06488	244.54007
105.069305	426.958191
107.085487	114.166954
109.100609	135.851974
117.068886	176.882721
119.084724	385.311523
121.101479	255.623413
128.059143	135.710083
129.069641	480.073608
131.08522	1016.173828
133.10022	816.232727
135.116379	416.711945
141.070496	133.431107
143.086349	372.897278
145.100891	1062.795776
147.114609	326.438629
149.095901	31.426748
153.072601	61.880508
155.084824	192.572205
157.099915	1080.061157
159.116455	677.906738
161.129883	60.417255
163.110886	204.38063
168.093842	101.430061
169.101181	413.141876
171.11615	657.051147
171.135849	65.313194
173.133789	97.233337
175.148148	54.038475
181.104507	53.916477
183.117279	478.844879
185.132324	224.34729
187.148117	150.054077
189.124298	61.87067
197.123276	89.87252
197.131805	1063.90686
201.162445	78.434868
209.135147	69.008179
211.147156	382.919037
213.164291	2034.800415
213.185638	72.034073
225.166199	112.092735
227.177658	50.919437
231.167191	82.671448
231.174469	160.822037
253.193848	1111.079468
271.206329	267.472778
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429940
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429940
SCANS=2820
41.039433	455.474243
42.034328	186.291321
44.049557	643.405457
53.038601	1414.958496
55.05439	850.825745
56.049072	400.148346
65.038803	485.462952
66.045937	248.741974
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68.049278	1380.350952
70.064842	347.558075
77.038445	2253.194336
79.054054	11588.196289
80.049561	3998.115967
81.056007	353.410675
81.069633	17726.402344
82.065025	5808.329102
84.08046	822.741333
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92.049622	196.766266
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93.069221	1947.901489
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101.038223	332.661621
103.05365	527.048401
105.070503	1352.672241
106.064766	941.814453
107.073845	573.30481
107.085495	1241.575317
108.080399	4993.570801
108.085678	151.947174
108.090569	255.536896
109.064606	458.502441
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110.096092	3869.741211
115.053192	2410.806885
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117.068878	541.343384
119.072922	325.988251
120.080399	1729.173706
122.095291	2046.727783
124.111992	1496.544556
125.083458	175.101837
127.053345	274.905975
128.048828	3916.97998
130.065002	21968.107422
132.079742	1319.998291
134.09639	4520.507324
135.097031	190.993134
136.111755	3268.317871
138.12648	955.602783
142.065079	9976.308594
146.095154	324.464783
154.064606	6620.649902
156.04335	1651.790405
156.080551	10272.362305
157.07579	192.648331
158.059479	1989.059082
159.067337	2034.415649
166.064575	2333.505615
166.122925	4135.92334
167.072815	6030.997559
168.08049	10837.351562
169.088409	678.446411
170.060684	536.096191
170.094574	539.470947
170.095474	630.034729
171.090866	644.858093
172.075211	3223.914307
178.077789	162.658905
180.080246	4117.39209
181.075104	1570.941284
182.096283	1808.550415
183.067963	471.245544
183.090805	996.034668
184.075455	2846.84082
191.072556	450.373993
192.080627	848.872559
193.08844	1067.793457
194.083221	222.596848
194.095963	2663.440186
195.092514	649.693726
195.103714	299.751373
196.076065	225.543991
196.111374	2141.376953
198.090286	217.83287
199.085739	298.518677
204.080704	1033.396851
205.087006	1027.90332
206.083786	174.421417
206.096161	2007.580933
207.091125	395.137512
208.11174	1128.996948
209.105698	773.161926
209.120331	291.892212
210.126282	239.993225
211.124893	211.169189
212.106979	269.425262
214.122025	338.347534
217.088074	521.7052
217.097595	149.289627
218.093506	1130.20874
219.089279	267.901093
219.103073	1112.287842
220.111954	897.741272
221.106628	1809.563599
221.114426	372.718323
222.128433	734.96167
223.122147	3050.000244
224.141937	493.623657
230.098587	534.241638
232.111389	442.26828
233.108688	312.791565
233.119446	347.135437
234.127777	3415.441162
235.122787	2084.34668
236.142548	920.770386
238.159103	378.07724
244.111404	179.135239
246.126938	627.783875
248.127853	175.223709
248.142639	2183.255127
252.137695	1102.965454
260.142456	332.844727
265.168304	265.802032
266.154236	757.121216
267.183533	895.749756
267.193634	193.725876
277.169769	35988.390625
295.158264	281.105621
295.18045	230104.84375
295.201813	9403.81543
295.655151	893.742065
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429941
PEPMASS=669.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDCA_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O4/c1-5-27-25-45-21-17-28(27)22-38(45)41(31-16-20-44-37-9-7-6-8-30(31)37)49-40(48)13-10-26(2)33-11-12-34-32-24-39(47)36-23-29(46)14-18-43(36,4)35(32)15-19-42(33,34)3/h5-9,16,20,26-29,32-36,38-39,41,46-47H,1,10-15,17-19,21-25H2,2-4H3/t26-,27+,28+,29-,32+,33-,34+,35+,36?,38+,39+,41+,42-,43-/m1/s1
INCHIAUX=UIPAQLMDWSXNEI-KEMFTGQMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429941
SCANS=2821
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156.036713	21.0
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196.113556	77.0
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220.096756	25.0
223.123932	88.0
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243.134537	25.0
253.019272	27.0
275.774841	21.0
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277.171265	1047.328369
295.179077	523.0
296.315308	24.0
341.566895	24.0
347.66803	21.0
385.048553	23.0
392.304047	35.0
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415.781464	30.0
427.595428	21.0
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540.992126	46.0
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667.46814	50.0
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668.513672	69.0
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670.012024	44.0
670.563782	42.0
671.442993	29.0
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765.22583	29.0
853.182617	23.0
906.158203	33.0
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925.290405	27.0
1001.974487	21.0
1116.147827	23.0
1212.151733	21.0
1279.631714	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429943
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429943
SCANS=2823
39.023136	1097.141602
43.01823	14418.09375
43.633362	67.550072
50.01519	622.507263
51.023235	4163.494141
53.002525	611.975708
53.038673	958.190369
55.018826	620.469299
58.065285	70.977745
63.023006	736.650452
65.038254	1644.558228
66.932632	58.944363
68.997292	3610.633545
72.937172	217.904449
77.001457	170.127243
77.038605	26258.537109
77.048004	55.736092
77.10952	64.888725
78.046814	343.297302
79.053909	3895.972168
79.060295	64.944366
81.03141	238.004837
81.033943	280.440491
83.04908	451.008545
93.033241	849.926697
95.049316	264.877594
107.036316	35.461056
107.04966	37229.035156
107.061836	44.505562
111.04483	1455.974365
135.044662	17269.166016
136.05249	118.994041
153.05545	4768.067383
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429945
PEPMASS=504.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDCA_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C33H48O6/c1-20(5-12-30(36)39-23-8-6-21(7-9-23)17-31(37)38-4)25-10-11-26-24-19-29(35)28-18-22(34)13-15-33(28,3)27(24)14-16-32(25,26)2/h6-9,20,22,24-29,34-35H,5,10-19H2,1-4H3/t20-,22-,24+,25-,26+,27+,28?,29+,32-,33-/m1/s1
INCHIAUX=QNNFKMMZMNTDMK-NMTKVJHASA-N
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319.241669	570.651672
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323.235168	365.580933
327.158356	380.768738
327.232056	352.321564
329.175079	581.674622
337.251617	1939.765747
339.268219	15015.96582
341.176025	877.636597
341.24707	4398.430664
343.190033	905.82489
355.190765	1079.250854
355.26297	13754.318359
356.270844	19576.402344
357.206726	677.641113
363.231689	358.372406
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381.207764	324.866638
383.221375	360.881897
395.221863	1304.650391
409.239563	610.42395
423.253479	1249.14624
427.300262	1089.829468
445.310089	3283.111328
449.2659	335.475708
455.294128	974.150269
469.312073	340.07605
473.305847	992.527466
487.321777	760.028198
505.331512	22561.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429947
PEPMASS=541.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDCA_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429947
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SCANS=2828
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469.312073	340.07605
473.305847	992.527466
487.321777	760.028198
505.331512	22561.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429950
PEPMASS=518.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDCA_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KGVGDPTVFXSKIN-QAUSXVMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429950
SCANS=2832
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519.380798	1437.780762
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429951
PEPMASS=499.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429951
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429953
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=KGVGDPTVFXSKIN-QAUSXVMHSA-N
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340.268677	550.105286
351.183044	201.857147
355.262939	414.0
357.278534	2202.871826
357.294037	121.653061
365.185608	183.891388
365.194611	200.108612
379.216675	152.0
387.262787	107.0
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399.270355	128.0
399.289185	157.247787
405.223541	123.0
405.276917	112.333336
406.226349	104.0
417.276428	108.0
419.237793	263.202515
429.27829	127.0
447.286865	415.047974
465.300598	595.576904
483.310638	1873.812988
501.286774	106.0
501.320648	27506.990234
519.306152	144.0
519.332886	4768.337891
537.33667	129.463943
537.347046	293.934998
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429957
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429957
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268.227051	395.323303
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269.228424	205.467102
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273.221375	635.934692
278.211853	967.901245
280.226593	1406.092407
283.204742	398.439026
292.226318	734.429016
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297.219116	337.437073
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297.256256	1030.510742
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306.243256	652.960022
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318.241974	348.279175
320.259033	432.448914
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332.258728	271.319977
339.247314	220.730789
339.268585	29422.529297
346.273834	887.674622
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356.294281	3094.031738
357.27829	2338.068115
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410.341553	759.326477
411.325073	1761.843994
428.324738	301.039551
428.352661	111381.382812
428.378632	690.544922
428.925659	397.991547
446.363098	86382.53125
446.389282	363.438141
464.374084	20025.753906
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429958
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017429958
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429959
PEPMASS=453.934
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UQGPIVBECQHJNW-LSFYDPCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017429959
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429959
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491.375	991.833252
509.38443	489.711121
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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473.33429	119.118919
473.363098	41361.0625
491.375	991.833252
509.38443	489.711121
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429964
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429965
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429965
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429966
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017429968
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017429971
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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311.236938	583.539062
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521.319946	216.088867
521.348145	68423.046875
539.358887	2637.820312
557.369507	1623.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429979
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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539.358887	2637.820312
557.369507	1623.779297
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429981
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=PAWBZKZREJUOAU-QHBMNIORSA-N
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SPECTRUMID=CCMSLIB00017429981
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429982
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=HDCA_chenodeoxycholic acid [M+H-2H2O]+
PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017429982
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429984
PEPMASS=767.581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017429984
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429986
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429987
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429989
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429990
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017429990
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017429992
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429995
SCANS=2888
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155.016693	57.0
155.069305	497.140228
155.073883	61.0
157.604675	22.0
173.061584	66.0
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174.063766	117.0
174.115829	96.0
239.550903	28.0
305.776917	24.0
320.73999	29.0
352.43631	23.0
410.18335	21.0
414.004944	24.0
415.624603	24.0
456.353516	22.0
509.589966	24.0
636.980103	35.0
649.670654	27.0
737.623962	23.0
927.275452	30.0
1193.952637	25.0
1221.46167	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429996
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429996
SCANS=2889
28.932384	107.0
36.623558	65.0
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93.05687	161.0
94.040344	459.199036
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96.061119	66.0
103.055908	64.0
105.043709	478.0
106.054276	52.0
107.03212	96.0
107.048546	352.433838
107.060829	67865.28125
107.174934	91.0
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108.06868	10023.885742
111.034096	178.0
122.084595	354.0
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122.140862	85.0
123.007111	87.0
123.044975	1288.771362
123.08065	200.369858
123.08345	85.630135
123.092468	48742.0
123.105614	96.0
124.08625	217.0
144.981155	62.0
168.378174	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429997
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429997
SCANS=2890
37.007805	340.957153
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63.022018	267.878052
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97.028587	19584.986328
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99.044006	101.117332
100.955704	310.419189
102.969818	214.067917
105.033554	193.38559
107.012901	4145.517578
108.020638	6451.587402
110.031448	151.934113
110.036674	2203.439697
112.051918	312.230438
120.978386	51.361248
121.027283	262.131195
121.029892	302.819366
121.040337	72.717865
122.036163	433.738037
123.044395	13499.458008
124.01651	71.340797
125.023788	25353.683594
127.075829	1475.92041
137.0242	211.640701
137.058548	78.074486
138.030273	93.473953
139.038132	761.637085
140.001114	71.681595
140.032806	46.058666
140.04718	32010.558594
141.070175	81.329597
146.960587	357.210327
149.021576	70.55307
154.061874	316.954529
155.070786	1975.964844
175.966339	63.627556
183.065399	112.771912
183.090912	158.027023
184.078598	55.43111
END IONS

BEGIN IONS
TITLE=CCMSLIB00017429999
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017429999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017429999
SCANS=2893
39.023113	131.248489
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178.07811	782.434814
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181.065506	1149.69397
182.062073	70.891624
183.080826	4619.110352
183.091125	55.300858
184.081238	240.940826
185.096252	2753.067627
185.132416	44.08609
186.104355	132.097351
187.11261	125.207672
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193.103058	468.09137
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195.08168	649.118042
196.080734	41.650169
197.096161	12610.848633
198.086975	51.793819
201.127426	2848.0271
209.095856	1301.056274
211.111816	4607.016113
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223.110321	232.102798
225.12709	981.6427
227.144669	34.997284
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235.149216	54.949402
237.122513	52.137295
238.134979	400.236847
251.142487	154.032715
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253.158844	17087.427734
270.163116	40.352001
271.168518	1771.7146
272.177032	38.219872
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430000
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430000
SCANS=2894
30.929354	31.0
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804.285522	27.0
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1030.334106	23.0
1113.252563	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430001
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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117.079651	159.713821
119.094833	422.96283
121.111237	869.286865
123.089584	113.406578
123.125854	123.264305
131.095764	152.21994
133.095444	62.51128
133.107208	72.589096
133.111298	556.569824
135.090805	76.694298
135.12674	1204.05542
137.107422	101.203529
143.094711	144.29628
145.111664	623.041321
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147.127029	993.727234
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163.157089	619.57196
167.116104	116.205696
171.12709	244.591507
173.106171	130.957458
173.141693	286.320465
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175.157822	888.803467
177.13649	393.037506
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181.130783	99.789146
183.125427	236.199646
185.1436	192.480789
187.121323	99.681168
187.158707	255.837097
189.13678	201.164673
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191.115311	329.654663
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196.13205	53.583267
197.141937	189.094208
199.156998	388.795624
201.172928	759.195129
203.152527	264.100525
203.189606	223.425461
205.166428	85.975563
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211.156433	485.11322
213.172729	295.14978
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231.183594	321.739319
239.187744	158.612991
241.203369	256.040924
243.183029	587.428101
243.220856	430.757568
245.164185	155.715652
247.178574	144.566772
249.193878	55.640144
251.187393	158.02803
255.218582	427.165344
255.225143	104.330238
257.197601	100.744408
257.235931	94.648849
259.180695	110.733749
261.194366	180.684601
265.201385	174.22998
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269.235229	190.107101
271.179169	189.622162
273.194885	68.826065
275.208679	110.060081
283.177612	106.69883
283.214722	69.187164
285.192291	188.776566
295.248474	76.92411
297.191956	133.730728
297.267578	67.603615
299.21106	122.19381
311.206635	214.336136
311.212891	84.170158
311.249512	55.809025
313.223572	150.745483
319.252472	71.278122
321.268799	1146.381592
325.22403	265.915833
337.225555	388.565308
337.261536	299.433868
339.277832	2886.967041
341.258698	75.687233
351.238678	131.282745
351.24353	221.540451
353.255859	146.574707
355.271423	2705.551758
357.287384	1987.992798
365.255981	69.665146
373.286316	379.181641
391.298889	38.655991
447.351105	4812.044922
465.372009	57.627686
465.411987	74.952477
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430011
PEPMASS=541.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
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INCHIAUX=ISULEKCXAHGCKA-ZTQDQIAZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430011
SCANS=2906
22.0198	25.0
28.99062	22.0
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154.229904	21.0
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167.445465	23.0
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177.120911	45.0
183.075043	70.0
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283.183533	98.0
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328.776642	21.0
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341.192871	86.0
355.277161	48.0
370.318451	21.0
373.286285	46.0
419.991058	23.0
444.375824	61.0
505.325989	117.0
521.319946	47.0
540.325012	73.0
540.383972	40.0
540.427551	28.0
541.3078	87.150002
541.320068	40.0
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563.679016	22.0
568.138672	21.0
585.227173	22.0
628.865112	30.0
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708.736877	21.0
876.174011	23.0
889.438782	21.0
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997.005493	25.0
1052.479004	21.0
1079.519165	37.0
1101.057007	24.0
1241.108521	33.0
1261.540283	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430013
PEPMASS=509.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O6/c1-19(7-12-28(35)36-15-5-4-6-22(33)18-31)24-10-11-25-23-9-8-20-16-21(32)13-14-29(20,2)26(23)17-27(34)30(24,25)3/h19-27,31-34H,4-18H2,1-3H3/t19-,20-,21+,22?,23+,24-,25+,26+,27+,29+,30-/m1/s1
INCHIAUX=FQMJJQVCKZGUIG-YVMUXNTRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430013
SCANS=2909
22.995207	27.0
25.126009	32.0
29.800472	34.0
41.550865	27.0
52.437313	35.0
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155.096176	95.0
157.450684	47.0
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160.144897	32.0
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169.111877	43.0
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177.135361	72.0
189.141174	35.0
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199.153992	45.0
201.175217	45.0
203.153214	75.0
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224.020355	35.0
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241.209641	58.0
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258.204437	58.0
262.517181	33.0
266.211639	88.0
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321.26181	349.426727
321.26474	388.415375
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339.278717	1274.661255
339.358307	63.0
339.372833	100.0
341.298584	46.0
347.262939	86.0
357.288544	362.228058
358.697906	29.0
363.26059	77.0
437.370026	37.0
442.356079	89.0
442.388367	42.0
449.550964	26.0
455.372528	380.0
455.538635	78.0
455.744965	50.0
473.372894	654.185425
473.378601	413.220917
474.396179	48.0
491.373596	80.0
491.386719	60.0
491.419495	100.0
507.525665	32.0
509.382812	115.0
514.717285	27.0
518.456848	27.0
537.182739	26.0
644.41748	32.0
681.248718	27.0
704.086853	36.0
706.413879	34.0
897.256409	27.0
1002.040161	32.0
1008.095947	31.0
1078.401001	28.0
1087.563965	33.0
1090.106812	30.0
1125.450806	26.0
1269.18103	28.0
1282.160034	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430014
PEPMASS=437.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H44O5/c1-16(4-9-24(30)31-13-12-27)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=ODRQWZAVWNOCLV-AKQBICQJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430014
SCANS=2910
24.083172	59.0
31.714806	21.0
32.796791	33.0
42.170689	25.0
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57.942333	21.0
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154.92543	32.0
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177.12146	194.0
184.676483	35.0
195.129715	87.0
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239.158997	416.869202
259.290009	23.0
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271.267639	104.0
285.229431	56.0
383.317139	66.0
392.381348	97.0
436.042664	55.0
436.314575	54.0
436.366058	62.0
437.248352	66.0
437.314331	56.0
437.331238	7972.888184
437.354492	118.0
437.387238	67.445457
444.594147	21.0
455.334503	87.0
461.286224	30.0
466.33905	37.0
513.221252	25.0
734.347595	29.0
804.854858	23.0
818.001404	23.0
877.608521	28.0
892.533997	34.0
911.31958	32.0
927.810486	21.0
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1020.917969	27.0
1032.723633	27.0
1089.071045	26.0
1090.074219	26.0
1113.572754	27.0
1118.649048	24.0
1183.612793	29.0
1266.16687	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430016
PEPMASS=569.396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H56O8/c1-22(4-9-30(36)40-19-18-39-17-16-38-15-14-37-13-12-33)26-7-8-27-25-6-5-23-20-24(34)10-11-31(23,2)28(25)21-29(35)32(26,27)3/h22-29,33-35H,4-21H2,1-3H3/t22-,23-,24+,25+,26-,27+,28+,29+,31+,32-/m1/s1
INCHIAUX=OIBGFCISDQCCST-CKBKGPESSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430016
SCANS=2912
195.133606	191.352509
321.269226	89.838356
339.27594	316.398193
339.283966	59.761803
383.30899	61.890781
383.321625	144.285706
533.382019	301.317627
551.384399	39.015408
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430018
PEPMASS=467.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H46O6/c1-16(4-9-25(32)33-15-19(30)14-28)21-7-8-22-20-6-5-17-12-18(29)10-11-26(17,2)23(20)13-24(31)27(21,22)3/h16-24,28-31H,4-15H2,1-3H3/t16-,17-,18+,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
INCHIAUX=NAAUOFNNKYXWIW-RYNSSSLXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430018
SCANS=2915
93.079277	70.103287
95.093979	100.165771
105.076904	85.670296
119.096054	105.735939
121.111626	192.196487
133.111099	82.711243
145.110916	87.602066
147.127197	177.583038
149.140259	52.790119
161.142334	95.613579
163.158356	66.057846
173.138672	43.994972
175.119293	62.046944
175.159866	115.845757
187.157166	243.271622
191.151886	119.733971
201.17746	49.846317
215.18692	108.895569
229.171204	65.490318
243.218719	31.462336
257.198914	67.871651
311.287567	24.308445
313.187042	50.460251
321.268219	181.894684
327.200897	68.835091
339.205872	46.229218
339.275299	368.544586
357.289673	81.796951
449.328064	408.718872
449.349396	48.565388
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430020
PEPMASS=557.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-25,27-28,31-35,37-38H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21+,22+,23-,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=HFQJPGZYIKKHKX-XMNIUORVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430020
SCANS=2917
67.063652	97.190704
69.042656	91.050667
81.078491	198.114868
83.059639	179.829956
85.038589	60.989536
85.074577	68.102303
87.052299	81.053116
91.063637	126.537827
93.078522	181.135666
99.054382	112.953094
103.047783	85.36409
105.079475	263.449341
107.095345	224.472519
109.110512	129.043777
111.052673	219.956131
111.089661	53.49445
117.078819	54.78392
119.095543	197.299347
121.109581	341.934082
123.089287	117.775322
123.128754	101.830849
125.105637	154.440704
125.109207	74.995895
129.064011	739.241272
131.095856	58.853542
133.110138	391.327545
135.126907	434.546753
137.105377	137.619965
143.094452	120.076767
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147.126663	699.45282
149.142441	520.896606
151.125595	72.285706
153.101288	84.321114
155.096207	123.314987
157.110718	135.009125
159.126358	452.45874
161.141785	539.59198
163.122208	85.774185
163.157486	259.464142
165.08606	606.133667
169.111328	90.564079
171.127457	160.451691
173.142044	210.740402
175.123779	106.186569
175.15863	291.86795
177.136383	165.887177
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183.127029	156.617157
185.141068	300.822601
187.120712	48.441334
187.157516	325.942993
189.1362	181.920364
189.172775	265.024597
191.153885	98.050201
195.14801	48.426586
197.14241	53.10429
199.156433	276.951141
201.085419	587.415466
201.133911	79.396271
201.174683	472.609741
203.154877	255.135605
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211.157761	406.17569
213.172668	434.2146
215.151932	99.370201
215.188004	707.333435
217.168594	264.376282
217.206436	70.913345
221.162613	111.281525
225.172745	536.701721
227.179642	61.624332
227.189972	518.597717
229.166809	873.052368
229.203735	257.931641
231.183807	359.434967
235.178726	186.830978
239.18631	259.460693
239.194962	71.805923
241.209122	112.448639
243.184326	387.913971
243.194778	45.343422
243.220306	93.942871
245.200653	177.416245
247.177902	89.613464
249.191605	66.424576
251.186356	52.272781
253.204041	196.236664
255.21907	54.437077
257.200409	206.819092
261.190796	117.507805
263.209381	65.816605
265.204529	254.801453
269.233368	54.77676
273.230621	62.606964
275.212463	49.652603
279.220428	122.805817
281.232574	48.565643
283.211456	95.723946
293.234802	43.247669
297.231323	322.239868
297.267731	121.318321
311.244293	130.747101
311.282715	154.517288
321.265381	3865.096436
339.277313	10229.335938
339.309265	45.36697
357.287201	2617.836426
407.278534	80.439278
421.291412	64.020821
485.334564	1629.264038
503.338837	5060.872559
503.374481	73.888855
521.343384	1232.519653
539.350891	1394.116455
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430022
PEPMASS=555.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=WGGLOETUVNUGBC-SNYDDZPGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430022
SCANS=2919
85.03727	69.622475
97.038399	848.55957
127.049118	687.941711
145.058777	982.325317
149.143112	69.701721
175.156815	102.451027
213.172531	51.231995
215.193542	73.55619
261.196808	93.946678
321.262543	133.430847
321.272095	230.361618
339.276031	1157.468872
357.286957	2201.098877
375.302979	607.403381
501.323761	3173.829102
501.387299	44.16571
519.327759	2755.8479
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430024
PEPMASS=555.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-24(15-32)28(38)27(37)23(34)14-31)20-7-8-21-19-6-5-17-12-18(33)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h15-25,27-28,31,33-35,37-38H,4-14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22+,23-,24+,25+,27+,28-,29+,30-/m1/s1
INCHIAUX=IRXTYKRHXMYVBP-YVHRNYJTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430024
SCANS=2922
81.042969	79.201439
85.038681	123.712227
93.079292	87.255394
97.038155	237.292709
109.038307	78.147484
109.109566	129.194244
119.094528	191.052155
121.112	241.74437
127.047913	543.993713
135.126984	582.021484
145.06012	571.066467
147.127075	220.604172
149.143204	206.904678
161.141891	396.131927
163.157455	130.223267
175.157028	412.904236
199.064636	93.865669
211.158401	507.177673
213.172379	253.298553
215.191422	516.909424
229.204651	158.480209
241.202225	289.230225
243.217377	52.93885
245.197815	55.953236
249.192917	78.17086
261.195557	86.620506
265.208557	224.62973
279.216095	62.248203
311.277466	81.202881
321.267761	2090.060059
337.261963	1049.037842
339.276215	6612.827637
347.201843	62.456833
351.189514	129.843521
356.279846	66.341728
357.286957	3623.949219
365.204895	277.91629
375.302856	276.805969
391.237152	275.172058
419.276062	68.555702
435.31958	52.395683
466.324615	65.325539
483.31897	1867.938599
501.301514	224.056915
501.324371	15785.768555
519.327637	8729.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430027
PEPMASS=566.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H54O5/c1-24(6-19-36(43)44-30-14-9-26(10-15-30)37(2,3)25-7-12-28(40)13-8-25)32-17-18-33-31-16-11-27-22-29(41)20-21-38(27,4)34(31)23-35(42)39(32,33)5/h7-10,12-15,24,27,29,31-35,40-42H,6,11,16-23H2,1-5H3/t24-,27-,29+,31+,32-,33+,34+,35+,38+,39-/m1/s1
INCHIAUX=PMONHLNCBIYGRX-KIMILGEHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430027
SCANS=2927
91.06501	117.580658
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105.079185	359.797699
107.059082	219.224335
107.094719	384.77655
109.108376	254.680923
109.111755	335.409058
119.09549	703.038086
121.111359	542.599426
123.126984	256.077942
125.105423	142.572861
131.094223	290.055725
131.096756	206.151566
133.096649	46.650043
133.110931	578.718567
135.089951	3490.434326
135.127472	700.416321
142.087433	76.522987
145.110855	417.236847
147.127258	1123.283691
149.106308	220.976608
149.141022	1310.332764
156.101517	66.477013
157.112442	118.431046
159.128342	737.628357
161.136154	120.539948
161.141891	1087.908203
163.121475	728.692078
163.157501	793.452209
165.13942	115.550301
171.125854	138.092804
173.140213	507.512817
175.118484	272.905243
175.124954	99.415436
175.158188	1275.061035
177.136887	1194.611084
177.171829	179.217041
183.125061	247.916962
185.141602	483.129761
187.157227	686.259155
189.13681	428.664795
189.174149	794.444397
191.148087	144.380371
191.154846	245.589218
191.188705	108.530792
197.141388	237.670212
199.158035	342.096527
201.173676	1935.244507
203.153854	315.629181
205.167557	344.328461
211.157257	552.796082
213.172012	469.049866
215.189072	2673.995605
217.168777	212.445801
217.204926	501.629669
223.155212	106.113403
225.171295	540.729736
227.187576	863.008728
229.167725	696.802368
229.203598	917.139648
231.183075	320.994141
237.173462	71.055725
241.133484	60.121204
241.204117	720.887878
243.186966	412.824585
243.22023	1191.67627
251.19072	150.109497
253.200684	61.296185
255.220062	187.451645
257.199219	678.934021
265.203247	291.311798
283.253784	50.471161
295.250671	288.078278
297.229523	214.511276
297.258575	211.136307
297.26767	500.867004
311.171539	553.749084
311.280426	337.252686
321.266602	6978.199707
321.331268	64.288376
325.18689	371.346649
339.201782	92.320091
339.276917	13002.047852
351.205811	75.998138
363.201111	87.828926
377.228851	72.011703
403.259155	100.878845
405.275909	482.287018
431.285339	475.533234
433.300568	75.059624
448.318054	47.880745
457.292999	737.799438
459.306976	254.17807
471.300446	1114.769653
485.311066	541.394592
485.328979	70.586517
511.321198	69.975662
550.367554	42.0
567.002319	36.590416
567.280579	44.355812
567.374084	31171.173828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430029
PEPMASS=513.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H44O6/c1-18(4-11-29(36)37-22-7-5-19(17-32)27(34)15-22)24-9-10-25-23-8-6-20-14-21(33)12-13-30(20,2)26(23)16-28(35)31(24,25)3/h5,7,15,17-18,20-21,23-26,28,33-35H,4,6,8-14,16H2,1-3H3/t18-,20-,21+,23+,24-,25+,26+,28+,30+,31-/m1/s1
INCHIAUX=GHVFPMCIMNZRGR-GLKJNRNDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430029
SCANS=2929
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81.080635	175.0
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101.03109	357.666656
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107.094673	454.147064
109.110359	280.406982
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125.031532	286.695221
125.035492	180.304779
125.068443	117.0
125.103378	144.0
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127.049255	240.0
129.063782	114.0
129.081299	159.0
131.094391	327.68457
133.106552	206.0
133.111267	821.0
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135.125198	988.207214
137.104218	171.0
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143.094666	320.0
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147.126862	1390.009888
149.100372	107.492249
149.106628	404.565643
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153.137665	120.0
157.059189	574.099609
157.111099	526.19812
159.126175	708.065918
160.1474	108.0
161.10614	118.0
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175.07074	899.405762
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213.172806	791.320007
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355.271729	312.0
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481.302795	295.136353
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513.203369	72.0
513.268188	96.0
513.319519	12922.180664
513.335205	207.0
513.350891	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430031
PEPMASS=485.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O5/c1-18(8-13-28(34)35-26-7-5-4-6-25(26)32)22-11-12-23-21-10-9-19-16-20(31)14-15-29(19,2)24(21)17-27(33)30(22,23)3/h4-7,18-24,27,31-33H,8-17H2,1-3H3/t18-,19-,20+,21+,22-,23+,24+,27+,29+,30-/m1/s1
INCHIAUX=LTUPGVJWNJZWHN-XYZQJTCFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430031
SCANS=2932
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176.999237	35.899204
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485.107574	27.064827
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485.332733	50301.300781
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485.747803	29.486994
485.765991	21.208483
486.252289	18.947838
486.288513	16.066393
486.328217	4600.70459
486.390747	31.820673
486.944183	17.687706
487.023895	19.467705
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430032
PEPMASS=517.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3b, 12a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=KLYDYMXEGIGUBW-SYOROEJCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430032
SCANS=2933
25.216593	21.0
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345.172302	88.0
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357.180328	65.0
357.655975	25.0
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371.194061	210.703705
373.213745	101.0
385.223236	159.0
387.245514	39.0
425.269836	56.0
481.303772	1569.0
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482.188873	20.0
482.302124	243.186752
482.311981	221.271042
482.752106	36.0
499.313232	67.0
515.203003	21.0
517.280579	37.0
518.31311	31.0
574.444885	21.0
651.554321	28.0
656.33905	21.0
774.00946	44.0
780.043335	25.0
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888.165161	38.0
925.464905	27.0
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1100.111084	30.0
1215.223755	21.0
1230.837402	32.0
1297.866089	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430033
PEPMASS=683.442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H58N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-37,40-41,46-47H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37-,40+,41+,42+,43-/m1/s1
INCHIAUX=NTOGRRKKVBJUCH-IGXGPFQHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430033
SCANS=2935
134.096909	38.750633
144.079681	71.617271
168.080414	108.091232
180.078766	103.30809
183.113174	42.486401
196.116577	33.002911
220.113205	46.167019
234.126221	62.807896
234.130249	52.306046
236.132416	46.210392
277.168518	2694.039795
277.21402	41.587204
295.181122	454.87146
307.246613	41.631321
353.243958	34.044189
683.217102	29.82263
683.354614	36.608528
683.404358	169.894699
683.442627	19781.107422
683.675598	24.827038
684.478394	113.445045
685.095276	17.910994
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430034
PEPMASS=611.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-36(43)17-14-28(5)31-15-16-32-37-33(24-35(42)39(31,32)7)38(6)20-18-30(40)22-29(38)23-34(37)41/h10,12,19,28-34,37,40-41H,8-9,11,13-18,20-24H2,1-7H3/t28-,29+,30-,31-,32+,33+,34-,37+,38+,39-/m1/s1
INCHIAUX=CYLNDMDCZMSTBM-BFVJHGLVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430034
SCANS=2936
79.055046	458.152191
81.07048	4893.472656
83.086357	488.723724
91.054062	811.335266
93.070107	2998.631592
95.085564	4109.130371
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101.059723	328.600861
105.069992	1138.186646
107.085686	4733.611328
109.10128	7704.056152
111.117096	1102.963867
117.070549	316.400665
119.085617	504.111328
121.101318	24820.408203
123.081467	493.013336
123.116982	4539.563477
125.096207	461.539154
131.085831	1054.688232
133.101166	890.042297
135.079926	495.361664
135.117004	7836.65625
137.132812	4384.835938
143.084961	660.298279
145.100647	3001.45874
147.065231	447.994049
147.116791	4498.601562
149.132324	20908.474609
155.085236	404.676331
157.101883	1446.536987
159.116791	2560.747803
161.132324	3386.624268
163.110306	1535.727661
163.147903	3367.830322
165.125977	583.57312
167.107254	302.492767
169.1008	851.484375
171.116379	1406.009033
173.131638	548.072205
175.110901	605.647522
175.148285	897.602844
177.127899	510.901398
177.163696	575.662292
181.122284	1318.477417
183.115784	1052.632446
185.132751	1895.9021
187.112366	313.957214
187.148087	937.437805
189.090439	308.687836
189.127274	628.052856
189.162552	323.220306
191.1064	4322.419922
193.121674	1420.028198
195.116302	646.918884
197.132111	4615.574707
199.147751	3900.762939
201.127441	390.852173
201.163208	1112.461792
205.121063	1155.671875
205.194763	46296.074219
207.033112	857.574829
207.138916	384.652954
209.116913	4658.445312
209.133484	1083.32251
211.147552	2902.205811
213.163315	8514.59668
215.142288	1678.703735
217.157547	339.644867
219.137527	481.297119
221.083359	864.190674
221.132828	345.86792
222.221329	882.622437
223.061935	1930.835205
223.131516	347.07666
223.148407	1032.175171
225.127151	1437.442017
225.162857	3046.067383
227.142288	3504.544678
227.177673	567.166931
229.157791	808.100464
231.137894	1117.502808
231.173431	6069.531738
233.150925	418.211578
235.14801	1592.956909
237.163116	651.009155
239.142654	1486.669556
239.178711	1032.178345
241.158173	1188.151367
241.194717	1537.664429
243.137634	41160.625
245.15332	11848.117188
251.178604	1003.593811
252.184097	327.553345
253.157852	3329.039551
253.193375	1225.27832
255.210312	434.977814
257.151855	2703.527344
259.168365	1834.249512
259.205719	768.543701
265.193756	321.06546
267.000946	629.210083
267.174561	673.399109
271.168976	11283.601562
275.179657	471.108185
277.193665	588.770935
279.173553	516.403625
279.208191	783.055237
281.05188	2079.098145
281.18866	390.028351
281.228363	332.079803
283.169861	343.426636
285.184509	5581.724609
287.200439	519.25
291.209869	1204.932617
293.186676	492.639557
293.192413	392.691467
293.22525	1731.274658
295.101562	361.445312
295.205414	3391.95874
297.184113	3249.676514
299.198975	680.714355
307.241516	49564.191406
311.199707	1801.36499
311.236389	718.0047
313.214844	722.952026
317.225952	4567.443359
325.214111	300.489502
325.252563	12860.767578
335.236511	40741.554688
341.015106	956.151306
343.262878	2494.779541
353.247437	282672.96875
353.270538	9869.874023
353.74408	609.731628
354.231293	308.705872
355.071075	5519.498535
369.122864	336.967499
371.257935	129655.382812
371.282257	1509.661865
389.240875	375.115173
389.268585	273820.75
389.292542	12107.108398
389.814026	1261.349487
407.279205	229458.578125
407.303802	8592.27832
407.837463	1109.609375
415.037567	359.659546
415.253296	605.381714
429.087036	2030.772217
628.496216	794.00708
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430037
PEPMASS=475.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H46O5/c1-17(2)11-13-34-26(33)9-6-18(3)21-7-8-22-27-23(16-25(32)29(21,22)5)28(4)12-10-20(30)14-19(28)15-24(27)31/h11,18-24,27,30-31H,6-10,12-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
INCHIAUX=LSLIERIFBLVUQZ-RIVYKNMTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430037
SCANS=2940
28.758865	25.0
44.851517	21.0
66.719955	22.0
74.014961	22.0
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91.214256	29.0
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96.038025	27.0
107.086105	46.0
107.239319	34.0
120.710037	26.0
130.764954	21.0
141.658539	27.0
162.507736	21.0
177.160049	21.0
180.009369	26.0
188.068039	21.0
246.706451	35.0
303.345886	37.0
308.015594	23.0
319.139557	64.0
321.769501	23.0
334.380676	27.0
353.239746	151.0
353.257599	46.0
360.478241	22.0
371.260529	102.0
376.224945	33.0
381.221069	24.0
382.445343	23.0
430.102783	29.0
461.975464	25.0
489.200256	23.0
567.592468	21.0
592.175171	24.0
635.866211	24.0
667.698853	21.0
669.260071	27.0
669.602173	41.0
680.167847	27.0
711.795166	23.0
740.697327	21.0
799.091309	21.0
877.307556	36.0
911.523743	35.0
1141.36084	32.0
1145.965576	35.0
1245.014771	23.0
1246.376465	28.0
1274.240723	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430039
PEPMASS=477.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
INCHIAUX=NHHGGMFSLITSLS-LDONNGNLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430039
SCANS=2942
20.423538	25.0
21.177235	22.0
26.778267	33.0
32.163139	33.0
44.911667	22.0
54.955406	27.0
60.128822	22.0
74.749321	23.0
82.074059	67.0
93.070587	72.0
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99.148277	33.0
106.071579	69.0
119.085167	61.0
143.087753	103.0
163.109512	69.0
175.147324	58.0
202.069397	21.0
203.25769	21.0
209.130127	60.0
213.161652	35.0
227.145111	46.0
227.518509	23.0
231.17247	135.0
243.133774	179.0
277.197632	60.0
285.182098	24.0
293.219086	78.0
297.17569	42.0
300.335785	29.0
335.236694	144.58696
336.679596	32.0
353.239044	70.0
353.250183	206.0
353.331757	86.0
365.353973	25.0
371.257965	106.0
371.267456	48.0
389.269409	35.0
436.026398	26.0
441.378815	75.0
537.102417	23.0
620.553589	34.0
643.77771	26.0
664.434265	28.0
702.433594	23.0
717.500488	23.0
722.456665	20.0
732.655151	21.0
761.551514	31.0
770.834717	23.0
814.623413	25.0
986.510193	26.0
1130.208008	26.0
1188.706055	31.0
1236.066162	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430041
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430041
SCANS=2944
37.008385	220.454086
39.024143	1194.499146
43.018982	14437.552734
50.016125	463.230194
51.024132	3042.253662
53.003654	352.794403
53.039146	1237.102051
55.019516	548.862061
63.024345	623.576416
65.039024	729.767761
68.997826	2950.320801
77.038933	24511.503906
78.046654	206.314697
79.016777	90.755768
79.055084	2534.699951
81.033112	159.18808
83.050133	190.873383
91.054573	76.103554
93.03244	687.46167
96.055092	92.488472
107.049446	31308.011719
111.044014	1307.236328
135.044617	12569.433594
153.055252	4045.346191
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430042
PEPMASS=442.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2,3-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-15(6-9-25(33)34-17(3)16(2)29)20-7-8-21-26-22(14-24(32)28(20,21)5)27(4)11-10-19(30)12-18(27)13-23(26)31/h15-23,26,29-31H,6-14H2,1-5H3/t15-,16?,17?,18+,19-,20-,21+,22+,23-,26+,27+,28-/m1/s1
INCHIAUX=RFDJTQJCRRRVOJ-FLGVGOONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430042
SCANS=2945
81.071022	75.760498
107.08448	51.548717
109.10228	165.424454
127.075012	478.014404
127.075485	354.689575
129.071625	97.578178
135.117355	123.803383
145.101227	224.844513
147.116638	131.915985
159.116623	65.704201
161.130066	81.211784
171.119843	83.042007
183.118668	110.381561
193.122925	74.380692
197.131424	195.077179
199.145859	284.875732
211.147934	129.719376
223.153687	53.168903
225.161118	49.418774
227.143707	66.788216
229.160904	107.753952
241.155167	94.226082
243.137833	215.825912
245.151825	189.142944
251.175339	68.014297
271.167633	200.252914
307.242493	330.002991
309.260651	66.183197
313.219025	52.985706
317.225311	105.488091
325.255463	77.227982
353.249664	463.833618
425.309021	119.789093
443.240356	208.640152
443.314606	3734.273926
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430044
PEPMASS=479.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=RFDJTQJCRRRVOJ-FLGVGOONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430044
SCANS=2947
22.323359	24.0
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41.521976	23.0
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49.541309	23.0
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145.099991	46.0
175.66217	25.0
180.345764	27.0
183.9785	25.0
185.994095	23.0
191.5233	21.0
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200.515549	21.0
202.00206	21.0
205.296799	29.0
209.121552	42.0
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211.151108	53.0
221.13176	90.0
221.771927	23.0
227.13916	52.0
235.153732	50.0
243.132568	112.0
268.876587	23.0
282.577087	26.0
293.227509	67.0
297.250519	54.0
302.178467	25.0
307.240295	35.0
320.443451	30.0
325.260254	40.0
335.235626	349.0
353.248383	536.590881
353.331757	35.0
361.272949	81.0
365.499176	25.0
371.259308	91.592781
390.264801	103.0
391.01947	22.0
425.307587	34.0
427.289734	26.0
427.912018	20.0
443.316925	212.0
454.322052	27.0
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456.233612	25.0
461.326324	1231.546265
468.831421	21.0
478.349731	77.0
478.377777	71.0
518.574158	23.0
691.327209	23.0
920.377563	30.0
929.758545	22.0
952.593628	21.0
1113.963379	20.0
1122.618042	35.0
1157.376831	22.0
1164.709351	27.0
1243.187622	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430046
PEPMASS=479.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-23,26,29-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23-,26+,27+,28-/m1/s1
INCHIAUX=KACDBRCUSNMTPP-IARLFSMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430046
SCANS=2952
79.055695	82.019005
81.069748	151.769608
83.049919	65.543533
91.054825	112.002167
93.069122	146.56395
95.085793	175.525604
101.059921	46.929878
105.069382	112.771744
107.086266	220.622742
109.101616	244.325439
111.079422	78.490028
119.08535	233.989761
121.100502	190.941818
123.080322	139.343781
123.116951	130.633209
127.075272	293.689606
129.06958	83.214417
131.084885	129.444839
133.101852	193.482849
135.07901	150.95015
135.116226	82.738152
143.085175	131.950485
145.063675	56.722481
145.101028	451.770691
147.080566	46.805305
147.117432	574.530823
149.094955	118.164719
149.132645	60.493923
153.091721	76.260849
155.08493	85.003571
157.100021	226.533005
159.081055	50.405479
159.116791	392.458191
161.131546	259.547272
163.112427	238.313126
169.100311	164.019989
171.116608	253.853027
173.095551	75.835571
173.12883	94.228401
175.148254	86.931854
181.099564	74.555176
183.115631	193.860901
185.131561	203.379089
187.115021	76.768219
187.1436	83.689552
189.091522	97.16407
189.126633	47.871765
189.165253	69.268997
191.105392	181.137085
191.110626	46.008568
193.121719	63.209045
197.132309	593.845581
198.140732	56.48386
199.148636	756.701782
201.162918	143.449203
201.169724	93.677086
203.142426	67.211891
205.122055	79.405495
207.115982	61.54916
209.116287	44.536816
209.129471	76.835419
211.146164	202.858932
211.15239	111.618156
213.124924	41.926224
213.162537	580.334778
215.141129	139.036865
219.139206	58.226509
223.147995	81.807899
225.127731	129.578461
225.159592	79.330971
225.164352	402.21991
227.143112	383.835083
227.175858	102.706848
231.138107	68.1008
231.175354	311.581177
231.180527	47.679379
235.14711	237.75029
237.158112	52.093708
237.164856	124.835518
239.178207	223.244797
241.193298	72.394234
243.137573	2840.112549
245.153687	695.47821
247.146774	40.729385
249.162292	113.462158
251.180161	91.211166
251.184967	40.865894
253.158585	359.850311
253.196533	133.602982
257.157196	120.504959
259.168732	176.688034
261.158783	90.632179
261.168549	54.861458
267.174652	111.571091
267.21759	45.606934
269.192657	44.875301
271.169373	650.722839
277.194824	53.432663
279.172363	79.62825
279.209167	48.280369
281.226227	43.300713
283.165314	58.306881
285.184021	409.92569
287.202484	76.74144
291.210663	90.339531
293.191559	65.00312
293.226044	107.048538
293.231598	72.487671
295.203827	185.056015
295.210602	42.603245
297.182281	387.082581
299.202606	51.088097
307.241486	2518.843018
311.199188	92.075592
311.229706	46.908619
313.214874	60.807678
317.225586	376.754852
325.251556	649.648621
335.2211	42.139584
335.237061	2139.385742
336.246704	57.013752
343.264954	112.999184
353.230927	70.580276
353.247498	7911.360352
353.258423	45.651028
371.256805	1872.046387
371.272034	71.268768
389.268097	1248.145996
389.277679	121.796631
425.305511	762.534912
443.315826	1605.060913
443.33075	62.578636
461.326141	7092.168457
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430047
PEPMASS=491.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C
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INCHIAUX=WDPUNGGWZAMMON-NFUYAAKCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430047
SCANS=2953
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147.117874	76.378365
159.117142	68.254036
183.116699	102.237885
185.133072	143.362213
243.139542	290.27182
265.215851	74.225243
271.168854	108.495438
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335.230988	94.890427
335.237885	253.786026
353.246948	1438.716309
371.259338	318.379272
389.259064	74.13736
389.267395	236.897446
407.27771	44.958557
455.351105	123.329666
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430049
PEPMASS=533.418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=MPNFMTNAHJWEND-FLRCPEAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430049
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317.223694	256.0
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321.2034	83.0
325.251923	1458.446289
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338.222473	100.126083
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353.247009	27273.462891
354.236938	144.0
371.257843	10036.530273
389.267853	10800.0
407.279327	1622.747925
407.333038	102.0
533.418396	152.597229
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430050
PEPMASS=505.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=XUHIURXLCKAUEG-PKZHOPPWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430050
SCANS=2956
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119.084518	1250.529175
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270.193176	97.93222
271.168701	4241.783203
277.195343	415.082581
279.172333	209.544006
279.20871	402.155304
279.231049	1863.213745
281.227142	256.596985
283.168549	324.004974
284.172333	89.0
285.184082	2325.591553
291.209381	723.824158
293.18927	832.184937
293.223877	1478.220581
295.20401	1945.840332
297.183868	1203.391968
299.202393	557.486145
307.204987	106.079231
307.221832	605.974304
307.241486	22093.443359
311.200226	667.556824
313.217041	220.976074
317.226166	2670.471436
325.252319	4463.986328
335.215851	111.048325
335.236542	20210.828125
343.260742	892.456848
353.225098	396.310333
353.247437	74531.492188
353.270264	407.907074
371.257172	14176.329102
389.268829	10886.945312
408.282318	123.615356
441.373352	264.32135
451.355408	5294.486328
469.366913	8398.179688
487.375214	783.365662
505.388489	1730.59436
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430053
PEPMASS=519.403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JEKASLITBVKULJ-IZXDFHRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430053
SCANS=2960
307.241669	414.639679
325.251831	145.504868
335.238556	211.507751
343.253296	49.248501
353.247009	2377.66626
371.256622	355.265259
389.268188	489.731201
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430054
PEPMASS=545.419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-deccen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OQKGFXYQLIKBOE-QBUNMYAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430054
SCANS=2961
125.09613	91.553596
161.132935	177.909134
209.118973	81.637848
211.145782	68.498901
213.162643	487.147064
215.13974	89.359947
243.137863	1228.804321
297.17868	74.172478
307.240417	1190.829468
325.25412	368.378571
335.227203	148.494492
335.236877	931.597412
353.245972	4781.608887
371.25766	1495.629395
389.270172	2150.013428
407.278412	819.10614
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430055
PEPMASS=547.434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-23(3)39-31(38)16-13-22(2)26-14-15-27-32-28(21-30(37)34(26,27)5)33(4)18-17-25(35)19-24(33)20-29(32)36/h22-29,32,35-36H,6-21H2,1-5H3/t22-,23?,24+,25-,26-,27+,28+,29-,32+,33+,34-/m1/s1
INCHIAUX=OKCSFBSGXTYRRZ-CBXWLCHGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430055
SCANS=2962
50.686073	21.0
54.307819	21.0
60.74321	22.0
84.081276	62.0
86.068802	28.0
89.795952	29.0
102.126541	104.0
110.953346	25.0
123.114349	49.0
127.503403	21.0
129.863892	21.0
135.081421	131.0
137.129547	104.0
140.519394	35.0
140.639893	26.0
145.101196	83.0
146.230087	25.0
157.097305	99.0
159.115799	157.0
172.605148	20.0
178.659012	24.0
187.14772	84.0
199.14592	46.0
211.145386	127.0
211.171188	76.0
213.163086	84.0
224.155685	45.0
225.134674	60.0
225.488632	37.0
235.150726	90.0
239.180328	42.0
241.199783	131.0
243.13678	276.0
245.156067	54.0
261.181213	58.0
271.169312	225.302322
274.42511	21.0
285.182098	76.0
295.205933	42.0
307.236847	33.0
307.250397	90.1129
308.495453	25.0
311.204834	71.0
314.333496	35.0
335.235657	183.0
335.243652	81.0
341.381256	21.0
352.973907	48.0
353.247131	1325.0
354.242981	59.0
360.630005	21.0
371.258087	363.0
371.266876	119.0
381.169067	24.0
389.266846	549.0
389.343414	96.0
407.277283	123.0
494.399109	49.0
546.39856	80.0
547.35614	51.0
547.436951	50.0
584.664795	22.0
592.910156	26.0
603.479797	28.0
656.171448	28.0
658.729187	21.0
696.252197	21.0
723.982422	26.0
736.241028	23.0
980.763733	27.0
1026.83252	21.0
1059.499146	21.0
1102.588501	29.0
1110.962158	34.0
1118.598389	29.0
1181.559326	31.0
1248.481323	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430057
PEPMASS=491.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25-,28+,29+,30-/m1/s1
INCHIAUX=LTYIDYDAOHLHPU-PPJIQSSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430057
SCANS=2965
79.055138	137.117111
81.069969	145.942886
91.055069	115.026474
99.043633	136.460648
105.069702	244.489304
107.085213	292.152252
109.101799	299.036987
119.087433	351.264832
121.101204	125.677139
123.08004	127.858429
129.070343	78.587395
133.099396	281.914215
135.07901	156.13147
135.11618	144.600113
142.077347	65.430481
143.083725	389.773407
145.101196	998.146606
147.116013	1392.279297
149.132584	169.330276
155.093307	57.841469
156.094086	93.456482
157.100708	410.157288
159.080551	65.664352
159.116211	921.784546
161.13414	373.746429
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169.101089	278.670807
171.115891	490.354095
173.133316	161.004791
175.11293	148.309555
181.101379	120.027466
182.108704	67.311386
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183.115417	329.320801
185.132812	616.61145
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187.14711	134.45015
189.091217	98.169449
191.105774	776.53064
191.14064	86.297508
193.12149	199.155472
195.117355	108.614311
197.131516	1188.09729
197.151123	39.543842
199.147217	1120.990234
201.164017	214.397064
203.107422	57.990513
205.121002	332.661316
207.112793	66.527252
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209.117111	699.005127
209.130661	449.486633
211.138519	125.104904
211.146439	373.641479
213.163422	2209.268799
215.141586	374.410522
220.127869	64.689377
221.132233	89.144753
221.150604	72.908569
223.150284	86.276077
225.127335	286.548401
225.163437	579.515564
227.143646	671.147888
229.16008	222.32692
231.139389	67.758522
231.174286	493.601776
233.150726	43.068573
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239.145294	108.813652
239.181442	43.76878
241.157791	153.199036
241.16507	110.545219
241.194672	206.723907
243.137329	4424.182617
243.207901	42.882591
245.151596	1016.339905
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253.15918	455.997437
257.152466	555.035522
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259.167236	367.924103
265.156738	122.970863
265.188568	83.02552
265.19696	114.673653
270.19635	66.750816
271.167603	1182.236328
271.206512	61.865501
277.190125	53.102947
277.201508	60.25058
278.19635	42.430244
279.173462	125.491768
281.225952	92.735558
283.172607	46.58683
285.184265	613.329102
293.22403	460.04837
295.205872	398.143677
297.184296	464.513123
299.199493	231.599854
307.241547	5986.260742
307.26123	98.816528
311.199921	296.447876
313.218872	112.641335
317.226379	608.337463
325.252228	1015.316833
335.236481	4591.458008
343.256622	40.092285
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353.220734	68.72908
353.247223	25740.261719
353.268585	38.480854
354.276703	48.195927
361.269653	55.461346
371.257721	8286.188477
389.267975	6570.379395
390.27774	73.715034
407.278564	1122.208252
438.34433	76.504585
455.35376	259.026886
491.371979	99.313065
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430059
PEPMASS=511.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=JRMJOGLPYQVIBD-BZNUTIQSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430059
SCANS=2967
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173.132431	193.210678
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183.116837	559.954285
185.13092	414.196167
187.148483	193.271103
189.092102	93.510986
191.10762	434.12027
193.099808	75.440758
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275.18335	45.149078
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389.269501	3548.746826
457.310394	479.316132
475.330383	156.668457
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430062
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=LGWDBNNCYKGKFM-DFAIRORGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430062
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187.111557	1113.963989
189.089523	163.609756
189.127487	1090.407227
191.105957	2115.631836
193.100677	168.696075
193.121887	674.139038
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195.138245	8548.023438
197.132217	4069.866943
199.110443	327.072235
199.147675	2478.580566
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201.164902	435.055908
203.145966	299.735992
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213.125916	530.984863
213.163391	6996.935059
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229.157074	1031.091553
231.13623	225.975266
235.147293	833.917236
237.163864	2255.891846
239.141479	340.251282
239.17128	101.786736
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241.157837	1544.085815
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245.152618	962.403015
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252.185913	1850.75293
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255.174133	1030.112427
257.15213	1041.28064
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259.168091	1348.507324
261.182892	277.606079
265.194702	927.741333
267.173737	660.722717
269.18988	188.386322
271.168823	1407.320923
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273.184723	1415.55249
275.163544	319.569305
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279.172821	403.393677
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280.217804	630.587585
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307.242035	1198.249023
313.216614	1841.668213
317.22583	1552.491455
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325.251953	1654.555542
335.236816	9603.492188
341.244324	227.563492
343.257996	108.104301
343.2659	302.59726
352.237549	165.844757
353.247223	14008.326172
367.263031	29074.136719
385.273621	44068.773438
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430063
PEPMASS=365.845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_syringaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,23+,24+,25-/m1/s1
INCHIAUX=LGWDBNNCYKGKFM-DFAIRORGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430063
SCANS=2972
93.069046	194.473587
105.070587	263.100098
115.076416	612.610962
121.101883	181.56636
131.085678	284.03479
133.102051	93.951035
159.11824	257.000031
170.110443	145.550049
183.11644	149.802994
185.132431	250.125778
189.125763	42.127041
197.131775	538.930481
199.153244	206.308746
209.131989	515.557861
219.135071	144.862427
224.151428	53.68417
225.160858	368.388702
225.163895	389.089844
227.143463	73.061752
238.169907	89.586235
239.179764	180.849548
247.15358	133.947495
253.157257	697.032776
253.195145	239.030899
257.153412	508.017822
259.167999	293.920532
265.196198	242.751617
273.182678	368.42514
311.196686	121.201569
335.237183	1502.064697
367.262878	9832.521484
367.331757	68.811211
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430064
PEPMASS=421.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,23+,24+,25-/m1/s1
INCHIAUX=LGWDBNNCYKGKFM-DFAIRORGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430064
SCANS=2973
55.055336	1679.495605
67.055069	2856.008301
73.065453	2512.884766
77.03923	2165.898438
79.054909	5112.967773
81.070343	10105.257812
83.049561	2319.380371
83.086533	2363.963623
85.065353	4538.641113
91.054169	11296.149414
93.070007	13693.722656
95.085678	14657.566406
99.044357	3599.613281
105.069939	24812.783203
107.085617	22229.523438
109.064758	2242.852783
109.101334	18416.1875
111.08075	2901.288086
113.05999	6604.961914
115.0756	18065.929688
117.069931	8209.71582
119.085648	24321.845703
121.064178	1739.764893
121.101288	18757.642578
123.080658	5664.268066
123.116486	3710.462402
125.096252	4527.65625
128.062408	2983.599854
129.070251	6195.394043
131.085464	20353.412109
133.101318	19110.517578
135.080673	4297.00293
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137.096191	2391.688965
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143.070282	1763.74939
143.085495	19711.658203
144.092941	1658.867432
145.085999	2071.058838
145.101212	38670.707031
147.080795	2901.178223
147.116806	34036.832031
149.096039	3972.655273
149.132782	5490.528809
151.111923	3783.461182
153.09108	1693.990601
155.085571	7098.556152
157.101044	26719.742188
159.079941	2971.401123
159.116867	31752.097656
161.096268	2738.205811
161.132523	18321.783203
163.11174	22359.677734
163.148376	1922.739624
165.127548	2395.156006
167.086014	1865.167114
169.101044	10638.370117
171.116837	23653.591797
173.095871	3973.967041
173.132187	7349.531738
175.111801	2768.904785
175.148422	3657.780762
177.127045	2496.945557
181.10083	3156.591064
183.116486	15718.297852
185.095825	2062.54126
185.132309	20465.662109
187.111755	6266.400879
187.147736	6947.57959
189.12709	3210.746826
191.106567	12171.786133
193.121857	3828.463623
195.116592	6003.750977
195.138016	18201.177734
197.132278	41997.199219
199.148026	32247.626953
201.127106	2345.91626
201.163605	5032.421387
203.142746	3656.415527
205.122635	3402.944336
207.11644	1910.497681
209.131973	10933.138672
211.148132	20456.21875
213.127502	2286.425781
213.163651	93916.273438
215.142792	10172.655273
215.180145	1624.82373
219.138214	2340.228516
221.132111	1880.666382
223.132721	17777.496094
223.148285	5894.623047
225.127213	9171.432617
225.163574	20197.642578
227.1427	19737.068359
227.179504	2971.282715
229.158661	5190.157715
231.137695	3498.597656
231.174149	47994.71875
233.153198	1775.085449
235.147812	6340.416016
237.16301	7491.084473
239.142838	4122.637695
239.178955	13124.069336
241.158279	5516.398438
241.19458	11111.070312
243.137802	119903.320312
245.153534	27945.076172
249.162933	2596.40918
251.178436	5504.681641
253.158585	12825.396484
253.194885	5814.220703
255.174072	2399.724365
257.153229	9936.439453
257.190094	2644.284912
259.169067	8734.188477
259.206299	2035.108398
261.163208	1895.618652
265.194855	4233.324219
267.174255	3114.748291
271.169098	25149.332031
273.18454	3907.654053
275.179565	1619.138672
277.194519	3289.707275
279.173798	2695.327637
279.209778	2674.043701
285.184479	16458.818359
291.210022	4818.101562
293.189941	2702.737793
293.225861	7524.586914
295.205414	9690.851562
297.184601	8619.259766
299.200562	3411.141846
307.242004	121278.875
311.200592	5417.828613
313.216797	4141.786133
317.226318	14527.256836
325.215363	2786.562988
325.252777	22260.769531
327.231537	1880.566772
335.237122	112249.617188
343.263763	4157.746582
353.247955	408723.46875
353.270874	19236.851562
357.278412	1980.784668
367.263123	75907.890625
371.258087	56483.058594
385.273712	83286.34375
389.26886	30920.707031
403.28421	8146.705078
421.295349	9221.121094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430068
PEPMASS=555.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1
INCHI=InChI=1S/C33H46O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-27,31,34-35H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,27-,31+,32+,33-/m1/s1
INCHIAUX=LTFWNYCYLIMZLF-SGHHJJQPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430068
SCANS=2978
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293.228973	550.599426
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297.183868	618.799988
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313.2117	141.0
317.224731	1408.054565
325.214996	129.0
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335.237579	7740.269531
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343.26001	202.349075
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353.206665	87.28125
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355.477112	113.0
371.235657	99.290909
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389.249481	138.0
389.26767	6024.911133
501.302124	330.593231
519.307312	223.172409
555.309387	92.0
555.32428	418.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430071
PEPMASS=555.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccccc1
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INCHIAUX=WRPUEFKLANQRQY-KWQLHBJISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430071
SCANS=2982
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145.102112	2132.442871
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191.106735	1765.289429
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225.162552	2140.989746
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293.187988	408.282684
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307.241577	22180.511719
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325.252441	4695.770996
336.240479	1382.226807
353.233856	297.55014
353.246826	83293.921875
371.25769	22820.236328
389.268402	17450.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430072
PEPMASS=571.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H46O8/c1-18(6-9-29(38)41-31-26(39-4)12-19(17-34)13-27(31)40-5)22-7-8-23-30-24(16-28(37)33(22,23)3)32(2)11-10-21(35)14-20(32)15-25(30)36/h12-13,17-18,20-25,30,35-36H,6-11,14-16H2,1-5H3/t18-,20+,21-,22-,23+,24+,25-,30+,32+,33-/m1/s1
INCHIAUX=CMMZAHHEKXASDV-WHIYBFBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430072
SCANS=2983
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

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293.225677	1253.703125
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297.184143	2224.134521
299.202698	508.347931
307.242065	25368.171875
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317.226196	2768.047119
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389.233459	265.382629
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405.277985	355.588776
407.279327	22623.636719
423.28894	975.198242
441.2995	4707.434082
459.310913	21676.210938
477.32135	15833.959961
494.346191	376.516418
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430083
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430083
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247.14798	193.456009
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267.173431	577.058044
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270.164917	124.755142
271.169312	3845.447021
275.177155	157.394867
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279.174042	133.48761
279.209412	305.841339
281.186523	199.970734
283.204224	186.439407
285.184814	1909.323364
287.200317	200.597092
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293.188171	199.941284
293.226257	957.957214
295.205383	1456.799194
297.18515	1194.153198
299.19986	617.914795
307.241852	16018.088867
311.199097	839.328247
313.213531	353.369293
317.225952	1771.382812
325.212708	172.326706
325.252045	4111.050293
335.236389	12581.603516
343.263062	660.806519
353.224243	325.144501
353.247192	58592.691406
371.257874	19957.410156
389.267853	10784.516602
407.278534	1067.017212
423.289642	330.3461
441.299225	1373.319824
459.310913	3937.532959
477.318176	127.187225
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430086
PEPMASS=486.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430086
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293.189362	322.13446
293.197418	113.898575
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325.215851	143.749756
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335.236725	12524.923828
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361.268982	128.353088
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372.26944	200.028381
389.243378	154.503693
389.26825	26300.541016
407.277496	757.317261
451.314911	118.825104
451.321716	329.726379
456.305389	165.526093
469.329254	1339.567871
487.340515	4764.98877
505.351196	11969.209961
523.362122	1150.970337
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430088
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430088
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487.340515	4764.98877
505.351196	11969.209961
523.362122	1150.970337
END IONS

BEGIN IONS
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429.29953	2015.309814
447.310333	1218.105225
465.321747	132.515808
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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429.29953	2015.309814
447.310333	1218.105225
465.321747	132.515808
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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415.28418	1946.085205
433.291412	1935.104736
451.280792	88.0
451.386719	85.0
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017430098
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415.28418	1946.085205
433.291412	1935.104736
451.280792	88.0
451.386719	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430100
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430100
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430102
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430106
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017430106
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547.361816	1672.338989
565.373657	4099.727539
583.383484	4794.42627
584.372375	196.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430109
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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325.251923	638.970276
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335.236389	1326.218628
336.245575	80.139008
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351.228851	47.525852
353.24762	7150.495605
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389.26886	5834.162598
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515.300171	1632.827637
533.309998	5379.372559
533.336182	44.305237
551.320801	8809.290039
551.357605	36.083893
586.358704	373.562683
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430111
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AEPMDGQSTWJRFV-IOMIDJKZSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430111
SCANS=3033
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147.064789	960.628174
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207.031845	95.300201
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355.068573	80.767662
416.029968	110.076515
503.102478	461.831329
536.166321	56.685562
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430113
PEPMASS=571.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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325.217224	166.457626
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371.258148	34447.085938
389.268585	28599.734375
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481.294556	517.351501
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535.326294	23010.091797
553.312378	124.178429
553.336731	12959.079102
571.346558	4015.200195
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430116
PEPMASS=569.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430117
PEPMASS=494.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H42O8/c1-16(4-7-27(36)38-14-19-12-23(32)25(34)15-37-19)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(31)10-17(29)11-24(28)33/h12,15-18,20-22,24,28,31,33-34H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24-,28+,29+,30-/m1/s1
INCHIAUX=SBWVUTHVFGCGJN-AVADFBKBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430117
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430117
SCANS=3040
79.054512	305.784882
81.070488	584.400452
85.065697	317.669037
91.054871	553.033569
93.070717	332.497894
95.08477	651.325562
97.028282	926.453796
105.069618	945.874817
107.085899	618.190674
109.100487	761.55249
117.070129	403.515411
119.085205	978.503052
121.101372	894.63739
123.082031	198.347412
123.116867	452.578644
125.023186	10527.612305
125.098633	220.840729
127.038307	233.438889
131.086151	717.581238
133.101624	713.042908
135.080765	247.101624
135.116455	516.409973
141.069229	259.213104
143.033752	3279.441162
143.086487	1036.861816
145.101028	2925.135498
147.080444	395.072083
147.116135	1265.348877
149.097046	173.041992
149.130524	182.582993
149.134232	220.752853
155.084137	474.18866
157.101456	1851.654541
159.08139	248.883728
159.116074	2000.606445
161.096039	305.626465
161.13147	662.430786
163.111053	419.532745
163.147247	352.810211
169.100952	1258.342529
171.115341	1015.630127
173.098602	262.294769
173.130539	576.991333
175.110458	245.555084
175.147949	241.954803
181.105377	174.820969
183.116455	1344.921875
185.132141	1970.097778
187.110336	589.009338
189.124344	194.005722
189.161896	156.540726
191.10585	434.702881
193.122742	288.203522
195.117859	485.285797
197.132217	2212.361328
198.139786	209.956329
199.112671	176.775299
199.148148	2111.922607
201.127838	244.316742
201.163147	377.495026
203.106186	157.024078
203.142365	221.394196
209.132599	1232.461304
211.147385	1276.043701
213.125366	271.384918
213.16304	4616.453125
215.143021	1317.0625
221.130707	240.418365
223.147446	759.456177
225.075226	726.562805
225.125381	1225.854614
225.164719	1286.498291
227.142929	2136.496582
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229.157135	492.164032
231.174072	1158.409912
235.146927	912.564941
237.160141	236.595123
237.165894	441.466492
239.14183	427.095459
239.180252	908.421265
241.12114	242.726746
241.159103	763.396362
241.194077	213.161087
241.197403	174.134033
243.137344	4141.555664
243.177216	243.302628
245.152267	2461.780273
251.095154	202.108246
251.142273	256.048981
251.178238	513.253052
252.185791	874.434998
253.15889	1088.68457
255.084442	628.659729
255.174438	376.474182
257.1539	309.76059
259.168152	327.690491
261.162537	252.66217
265.105957	463.519958
267.135132	223.133072
267.174255	164.694336
269.151642	170.793762
269.19101	289.625214
270.161285	211.960419
271.169708	849.468506
275.181244	312.092743
277.118744	206.911972
281.102692	157.18454
281.189423	281.465088
285.181885	252.571045
291.121521	447.113098
293.135895	307.160767
293.225525	501.99118
295.134369	168.671234
295.206055	177.622742
297.18222	475.863586
299.201202	498.054657
305.138062	659.635559
307.24173	2772.961426
317.225739	1274.803711
321.147552	167.029495
323.160126	175.915756
323.16745	187.419754
325.253143	820.765259
333.220642	952.852966
335.236908	6230.411133
341.17392	306.986908
349.139374	213.345657
351.155396	360.679535
351.22934	336.735962
353.247253	8610.15918
355.154266	438.044983
357.169464	242.523804
367.154846	713.48645
369.170135	3491.22168
371.261414	587.605652
373.163757	671.371216
383.183044	362.476227
383.186676	352.112732
385.16449	4713.861328
395.184631	4636.850098
407.182281	269.84317
409.201996	582.567993
421.198853	884.342957
423.216278	400.919952
435.215698	349.215851
477.262756	14216.391602
495.273743	40928.648438
513.28363	50614.746094
531.294373	31205.457031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430119
PEPMASS=531.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H42O8/c1-16(4-7-27(36)38-14-19-12-23(32)25(34)15-37-19)20-5-6-21-28-22(13-26(35)30(20,21)3)29(2)9-8-18(31)10-17(29)11-24(28)33/h12,15-18,20-22,24,28,31,33-34H,4-11,13-14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24-,28+,29+,30-/m1/s1
INCHIAUX=SBWVUTHVFGCGJN-AVADFBKBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430119
SCANS=3042
79.054512	305.784882
81.070488	584.400452
85.065697	317.669037
91.054871	553.033569
93.070717	332.497894
95.08477	651.325562
97.028282	926.453796
105.069618	945.874817
107.085899	618.190674
109.100487	761.55249
117.070129	403.515411
119.085205	978.503052
121.101372	894.63739
123.082031	198.347412
123.116867	452.578644
125.023186	10527.612305
125.098633	220.840729
127.038307	233.438889
131.086151	717.581238
133.101624	713.042908
135.080765	247.101624
135.116455	516.409973
141.069229	259.213104
143.033752	3279.441162
143.086487	1036.861816
145.101028	2925.135498
147.080444	395.072083
147.116135	1265.348877
149.097046	173.041992
149.130524	182.582993
149.134232	220.752853
155.084137	474.18866
157.101456	1851.654541
159.08139	248.883728
159.116074	2000.606445
161.096039	305.626465
161.13147	662.430786
163.111053	419.532745
163.147247	352.810211
169.100952	1258.342529
171.115341	1015.630127
173.098602	262.294769
173.130539	576.991333
175.110458	245.555084
175.147949	241.954803
181.105377	174.820969
183.116455	1344.921875
185.132141	1970.097778
187.110336	589.009338
189.124344	194.005722
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191.10585	434.702881
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195.117859	485.285797
197.132217	2212.361328
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199.112671	176.775299
199.148148	2111.922607
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203.106186	157.024078
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215.143021	1317.0625
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223.147446	759.456177
225.075226	726.562805
225.125381	1225.854614
225.164719	1286.498291
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227.176147	249.635361
229.157135	492.164032
231.174072	1158.409912
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239.180252	908.421265
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241.159103	763.396362
241.194077	213.161087
241.197403	174.134033
243.137344	4141.555664
243.177216	243.302628
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251.095154	202.108246
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252.185791	874.434998
253.15889	1088.68457
255.084442	628.659729
255.174438	376.474182
257.1539	309.76059
259.168152	327.690491
261.162537	252.66217
265.105957	463.519958
267.135132	223.133072
267.174255	164.694336
269.151642	170.793762
269.19101	289.625214
270.161285	211.960419
271.169708	849.468506
275.181244	312.092743
277.118744	206.911972
281.102692	157.18454
281.189423	281.465088
285.181885	252.571045
291.121521	447.113098
293.135895	307.160767
293.225525	501.99118
295.134369	168.671234
295.206055	177.622742
297.18222	475.863586
299.201202	498.054657
305.138062	659.635559
307.24173	2772.961426
317.225739	1274.803711
321.147552	167.029495
323.160126	175.915756
323.16745	187.419754
325.253143	820.765259
333.220642	952.852966
335.236908	6230.411133
341.17392	306.986908
349.139374	213.345657
351.155396	360.679535
351.22934	336.735962
353.247253	8610.15918
355.154266	438.044983
357.169464	242.523804
367.154846	713.48645
369.170135	3491.22168
371.261414	587.605652
373.163757	671.371216
383.183044	362.476227
383.186676	352.112732
385.16449	4713.861328
395.184631	4636.850098
407.182281	269.84317
409.201996	582.567993
421.198853	884.342957
423.216278	400.919952
435.215698	349.215851
477.262756	14216.391602
495.273743	40928.648438
513.28363	50614.746094
531.294373	31205.457031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430120
PEPMASS=497.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C31H44O5/c1-19(9-12-28(35)36-18-20-7-5-4-6-8-20)23-10-11-24-29-25(17-27(34)31(23,24)3)30(2)14-13-22(32)15-21(30)16-26(29)33/h4-8,19,21-26,29,32-33H,9-18H2,1-3H3/t19-,21+,22-,23-,24+,25+,26-,29+,30+,31-/m1/s1
INCHIAUX=AJKBMYHBOAUKCD-NVHREJONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430120
SCANS=3044
65.039818	1374.963013
81.070381	2417.122803
83.086029	934.308533
91.054283	183192.5
91.065773	2554.889893
93.06974	3141.57666
95.085571	4431.642578
99.044327	1377.676758
101.059776	3187.30835
105.070015	6197.487793
107.085564	6208.532227
109.101189	4527.921387
111.080345	1143.808105
117.069962	1497.55957
119.085655	6138.680664
121.064964	979.744202
121.101219	6977.771973
123.080391	5217.400391
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131.085632	4956.842285
133.101166	5014.958984
135.080276	3356.843018
135.116623	3291.970215
143.085373	5038.146484
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149.09613	1580.006958
149.132339	2870.528564
151.112091	1408.313843
155.084946	2206.174072
157.101135	7247.078613
159.080048	1441.442139
159.11676	10747.97168
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165.126892	1021.402588
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171.116837	5356.015625
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269.188843	1315.303955
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275.17868	1082.828857
277.19342	2067.864258
279.174103	1770.769409
279.21109	1498.591797
283.168732	1239.279907
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291.210541	3291.700684
293.189728	1580.634277
293.226685	3569.375488
295.205414	6535.809082
297.184845	5460.95166
299.199615	2608.221191
305.227051	1861.838623
307.241974	73614.039062
309.220581	1708.050171
311.200287	3383.650146
311.23642	1103.581299
313.2164	1361.029663
317.226013	11352.785156
323.236176	2479.634766
325.252441	25627.208984
333.220947	5179.253418
335.236877	78039.539062
341.247803	1419.77417
343.263092	3197.69873
351.231842	24761.384766
353.247772	473665.875
353.270599	19553.697266
353.74411	1231.829712
353.76059	1003.744263
369.242432	30982.013672
371.258148	140683.265625
371.282196	4075.799805
387.252991	9048.938477
389.268524	30158.367188
405.263428	5809.135742
425.284393	1810.298218
429.26062	3792.547607
443.294495	10087.30957
461.304932	7893.584961
479.315643	3026.041016
497.325012	12757.799805
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430122
PEPMASS=571.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-23(14-32)28(39)27(38)22(35)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(33)10-16(29)11-21(26)34/h15-23,26-28,31-35,38-39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,23-,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=VFYKIQBPXYIABG-IOMIDJKZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430122
SCANS=3047
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71.048042	91.0
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118.085899	99.0
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129.05455	983.400024
129.06926	149.0
131.085983	185.0
135.114273	299.965179
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139.077454	94.0
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152.116531	88.0
154.075912	137.0
157.100647	163.0
157.104813	198.0
159.116074	413.604584
161.131393	451.453888
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534.281982	109.0
535.304932	89.106667
535.326111	1137.609985
553.264221	138.0
553.335144	2700.032471
554.347046	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430124
PEPMASS=532.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=GWEPPLJSSUQKEG-PZMWRFCWSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430124
SCANS=3051
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353.248016	710.918701
371.253967	551.425415
497.296753	101.587822
515.299622	66.499207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430127
PEPMASS=617.381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FBPQGTZUDDRULX-MVHZYYCESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430127
SCANS=3055
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199.147003	801.116394
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249.161423	119.238686
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279.207001	124.285103
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283.168579	128.044006
285.1828	691.173523
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291.209656	204.781189
293.186981	39.010483
293.228394	390.293427
295.205109	648.979126
297.182312	293.563873
299.203156	280.00415
307.241699	8668.460938
308.247253	178.33223
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313.213318	132.251587
317.226532	845.373901
325.251343	1825.078369
335.23645	5739.742188
343.262939	394.308136
353.228577	177.836945
353.247162	37056.453125
353.262817	166.941238
353.51355	29.473793
361.280487	72.884689
371.241425	211.614212
371.258331	8496.831055
389.268951	13298.847656
563.350464	187.935699
581.360352	159.514938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430130
PEPMASS=499.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=CIVYPJWTJSSWNT-QMFUNCBTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430130
SCANS=3059
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83.086121	466.764526
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99.043068	433.285034
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113.059067	390.009186
117.069878	362.911224
119.085228	2653.675537
121.101707	2172.780518
123.079536	639.703918
123.117233	877.863098
125.095352	650.548218
128.061111	332.716156
129.070038	717.746399
131.08548	2093.54248
133.101059	2921.833984
135.078903	408.346771
135.11647	1443.196289
139.074219	432.354889
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149.096207	321.772278
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151.111801	620.78009
153.091599	369.546539
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157.101456	3531.550049
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283.1698	675.255249
285.184631	6602.035156
291.210205	2077.300049
293.189484	983.06543
293.22702	2512.068848
295.205627	4624.882812
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309.223175	350.828979
311.202087	1622.670044
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317.226166	4432.327148
325.218262	388.679199
325.252411	10854.589844
335.236786	31864.496094
343.263336	2167.939941
353.221375	303.85553
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353.247742	159186.78125
353.270752	4057.660645
361.273865	335.031097
371.258179	27833.533203
389.26889	23634.8125
445.274719	2429.761719
463.284546	2266.7146
499.301331	2180.751221
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430133
PEPMASS=659.429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FKTNGFSUULNTIZ-CRYTXMLHSA-N
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SPECTRUMID=CCMSLIB00017430133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430133
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659.428772	8269.458984
660.415344	127.586655
676.455872	3901.706055
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430135
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430135
SCANS=3066
34.209137	78.753067
37.008373	244.357834
39.023941	1099.723511
41.039722	356.393677
42.035622	125.493858
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50.016357	1591.027588
50.999744	30.15637
51.023865	7096.132324
52.019028	196.938217
52.037159	79.81485
53.03944	759.601868
54.035915	168.60495
55.019424	180.736572
55.935352	439.332916
55.940178	71.552155
62.983269	150.773605
63.929806	67.337494
65.039505	616.814453
67.054451	398.961212
67.989243	89.7901
71.929314	159.480301
72.937248	128.238678
73.946671	82.193398
74.013611	74.596703
77.014717	68.855911
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78.034775	2245.984863
79.020668	44.172871
79.029076	259.971222
79.034805	91.127594
79.042122	20342.947266
79.053398	81.736572
80.041542	192.271683
81.071129	89.880661
82.065987	84.942444
82.928589	107.386803
92.034729	87.971222
93.070549	93.925941
94.041351	963.163513
94.066414	114.53492
95.049225	6766.597168
95.060562	109.148117
96.054802	169.178467
106.052513	121.283958
107.049438	97.386803
107.060776	36890.390625
107.284813	46.87241
108.052414	84.374519
108.057709	422.53009
108.068459	6378.909668
123.044098	377.504059
123.08004	308.699554
123.092056	26275.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430136
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430136
SCANS=3067
37.008026	487.671509
38.016338	222.197617
39.02417	5955.218262
39.027145	98.194649
39.26952	27.020348
39.650558	43.339169
41.039871	3543.207031
43.018383	124.036644
50.015945	2176.572754
51.004314	61.489613
51.023792	9578.678711
52.039303	85.945015
53.003014	577.980225
53.038982	747.217957
53.998859	71.121948
55.018955	2288.406006
55.02533	65.92041
55.055832	81.294754
62.015865	77.816742
63.023254	119.250389
64.031815	86.783989
65.017982	32.405598
65.0392	18337.226562
65.8395	29.868183
66.046783	391.256989
67.054916	6912.07959
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100.953079	488.961151
102.969727	521.303589
105.03315	394.114777
105.04425	333.135925
105.045074	85.695648
107.012833	2535.349121
108.026299	83.323265
109.034637	52.000858
110.036293	1412.383789
112.052475	175.382904
113.965424	55.77359
118.963486	72.518806
119.084564	48.439293
121.02832	372.358795
121.039444	841.304016
123.044296	17324.753906
123.07814	54.897549
124.051697	444.705048
125.02356	19291.246094
125.03434	79.844193
127.076103	186.032639
128.962952	52.327888
130.975006	44.745232
130.978088	61.562595
133.013824	50.681107
138.030563	134.09285
139.039276	581.509583
139.062073	98.351562
139.999268	27.509357
140.04715	30800.380859
141.958786	48.107029
146.959595	284.524902
147.958878	39.93409
147.964676	71.602188
151.04213	47.816814
153.054932	74.661102
154.062683	441.583679
155.070267	682.030029
164.969604	78.549812
174.965652	150.163788
181.047104	101.58799
183.086273	22.051876
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430137
PEPMASS=234.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430137
SCANS=3069
27.974844	32.0
34.085121	22.0
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310.689819	23.0
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540.999023	23.0
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857.371094	27.0
891.420898	23.0
959.363098	21.0
1055.876221	21.0
1064.112793	23.0
1088.219971	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430139
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430139
SCANS=3071
43.018749	519.808228
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186.10202	118.270706
191.08316	125.336617
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271.168701	1150.098511
271.188019	184.305405
271.194916	19.544668
271.208466	44.744118
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430141
PEPMASS=407.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-DMMBONCOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430141
SCANS=3073
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293.190125	1340.917725
293.226013	3061.480225
295.20462	4047.557861
297.184692	3528.772705
299.200836	1900.703369
307.242065	48423.433594
311.200256	2284.415039
311.237213	820.475769
313.216766	1016.829956
317.226349	5242.29248
325.252533	8382.800781
335.236908	31443.597656
343.262909	1999.00061
353.247528	126926.125
353.271332	1179.377686
371.257965	30114.882812
389.268188	8915.883789
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430143
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430143
SCANS=3075
88.076248	174.741699
211.147324	69.621841
253.194885	79.920654
288.294037	89.249062
290.269165	157.206528
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430145
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430145
SCANS=3077
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196.111755	9154.730469
199.086746	1297.767334
204.080887	2634.013184
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210.126663	1747.703125
212.10672	857.382812
217.088394	1189.188477
218.096771	3151.623047
219.103989	2233.448242
220.112289	3185.415771
221.107254	4298.616211
222.114777	4127.143555
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223.122437	9914.507812
224.143692	2129.041016
231.103851	753.419067
232.112518	3062.862061
233.10582	787.690796
233.118805	1010.611267
234.12764	13945.977539
236.142944	3087.918945
238.160858	954.720337
246.127396	2199.732666
248.143295	6505.509277
249.138931	2290.380615
250.159607	1362.508545
252.138474	4140.817383
260.143158	996.624023
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267.186462	2670.340088
275.153961	758.890625
277.169983	137199.59375
277.190796	3810.594727
295.180298	1412129.0
295.202026	72537.085938
295.344788	1814.348999
295.579712	1256.341675
295.597839	785.422974
295.634674	3268.863525
295.647797	5067.69873
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430146
PEPMASS=458.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=FBFCOMYUTUOYDR-SMGRYQSOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430146
SCANS=3078
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74.09742	1019.177612
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367.222168	416.554077
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457.298065	50.362896
458.326477	10126.475586
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430147
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(C(OC)=O)=CC=C1O
INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430147
SCANS=3080
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183.089203	68.103096
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deydrocholic acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WTTQHAVGJWJCBT-PYGYYAGESA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430148
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430149
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430149
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309.353607	22.0
335.178253	64.0
336.150787	61.0
338.150848	69.0
347.686249	23.0
367.440338	21.0
386.053711	21.0
406.184174	21.0
407.201385	426.71106
409.221802	82.376709
409.2323	40.0
422.574554	21.0
425.212921	826.623291
425.56134	22.0
426.211334	88.0
426.222717	109.0
426.233276	77.0
436.155579	33.0
437.095703	56.0
483.427582	22.0
497.2771	46.0
542.294434	50.0
542.662109	44.0
543.282104	1506.881348
543.32196	74.0
544.291626	374.957611
546.883362	61.0
567.66571	24.0
576.048767	21.0
579.492371	25.0
647.055664	21.0
799.460449	27.0
799.633423	23.0
835.358215	35.0
886.898438	29.0
975.094299	21.0
988.753723	25.0
1183.893555	20.0
1224.848022	25.0
1233.229248	21.0
1264.108765	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430150
PEPMASS=494.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deydrocholic acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H39NO5/c1-17(8-11-27(36)31-23-6-4-5-7-24(23)33)20-9-10-21-28-22(16-26(35)30(20,21)3)29(2)13-12-19(32)14-18(29)15-25(28)34/h4-7,17-18,20-22,28,33H,8-16H2,1-3H3,(H,31,36)/t17-,18+,20-,21+,22+,28+,29+,30-/m1/s1
INCHIAUX=HZHNJVPNFGOHPG-ATYPZEKHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430150
SCANS=3084
79.967949	47.062153
80.049416	593.567993
91.054916	75.468925
107.087029	105.787262
109.065865	128.715515
109.102692	133.932281
119.085365	170.711975
121.064621	90.85498
123.079498	264.930267
131.083801	95.241028
135.117828	91.178879
142.079315	106.566948
145.102112	119.964127
157.101532	141.039413
159.077698	109.826591
161.09552	76.248611
167.084518	104.785248
169.100311	95.621521
171.117126	75.785248
173.134155	74.801613
179.106201	194.790329
185.096466	125.241028
185.130539	204.305206
187.111298	92.896416
195.11499	56.627087
203.105408	63.813541
209.133362	166.517944
211.112152	129.953003
213.12851	171.235474
228.145935	96.414352
239.104904	104.103584
239.110428	57.42749
243.137024	73.075294
247.135788	110.728592
261.164215	120.832245
265.158569	69.14502
267.177063	97.401207
279.173889	44.103588
285.184631	104.225998
289.157196	126.077309
295.202759	162.006012
311.20105	161.357758
313.210449	102.254173
313.21994	55.34462
329.186523	82.186455
337.216766	426.968292
365.202911	78.870132
423.286377	325.672058
448.120972	58.033855
494.116089	65.551796
494.290894	26595.001953
495.324188	38.937847
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430151
PEPMASS=479.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deydrocholic acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccncc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H38N2O4/c1-17(4-7-26(35)31-19-9-12-30-13-10-19)21-5-6-22-27-23(16-25(34)29(21,22)3)28(2)11-8-20(32)14-18(28)15-24(27)33/h9-10,12-13,17-18,21-23,27H,4-8,11,14-16H2,1-3H3,(H,30,31,35)/t17-,18+,21-,22+,23+,27+,28+,29-/m1/s1
INCHIAUX=UJVSVEQFVVEQOU-UTNYTATLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430151
SCANS=3085
84.08168	126.807549
86.096825	107.07235
111.093231	48.389004
126.102882	401.596222
128.118484	505.615845
131.08548	39.385246
137.05896	147.171234
138.102753	50.413364
152.070236	3803.761475
177.065628	1504.672485
220.132919	2432.84082
237.158875	955.135376
245.129349	259.859833
262.102234	35.60751
262.154938	7822.393555
279.18158	25207.992188
279.202393	44.261631
305.16153	457.378723
379.234436	177.283386
397.317535	76.598869
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430153
PEPMASS=403.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Deydrocholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430153
SCANS=3087
67.054092	248.894272
79.054543	214.968353
81.070114	745.36145
83.048836	259.340973
85.065163	456.011292
91.054031	585.891113
93.069901	1114.400513
95.049294	311.63327
95.085991	763.100708
97.064568	483.710663
99.043655	524.904419
101.059273	224.396301
105.069908	1487.744141
107.085358	1448.979736
109.065071	870.818787
109.100906	206.085907
111.080055	371.813965
115.054893	251.818176
117.06974	373.911255
119.085556	1039.537842
121.065292	1177.462158
121.101326	732.99707
123.081123	798.88501
125.096169	511.309601
128.063187	324.503235
131.085678	1836.457642
133.064087	177.84256
133.101562	889.290588
135.080643	658.773376
137.096252	518.520447
141.06871	195.639221
143.085114	781.170898
145.101578	2610.043457
147.080261	545.119995
147.116455	3209.843994
149.097031	597.61731
153.091278	254.233078
155.085236	768.010742
157.10112	1286.820679
159.080887	446.38678
159.116394	2570.701904
161.096146	1014.917542
161.132828	224.382507
163.111465	137.606689
165.069962	180.813049
167.087616	225.809647
169.100983	1326.578857
171.08046	358.466156
171.116745	1255.067017
173.096863	687.423401
173.133148	514.837097
175.111465	926.673584
177.126846	185.445267
179.086029	261.757385
179.107544	194.776932
181.1017	720.910156
183.117218	1721.425537
185.095947	413.678497
185.131989	1676.505859
187.111679	499.285004
187.148743	594.732849
189.128036	444.713959
191.107315	387.850952
193.101059	321.093109
193.12178	327.448364
195.116501	2849.723389
197.095154	498.786743
197.132095	5145.442871
199.110825	385.738617
199.148209	871.85498
201.126709	405.255463
201.162872	190.486374
203.105301	173.482498
207.116867	785.163208
209.132004	1951.021118
211.110489	315.771942
211.147812	2377.646484
212.156708	149.641861
213.126801	1285.860474
215.143677	791.382324
219.118118	356.340454
221.132065	1002.347229
223.111298	667.129944
223.146835	636.971619
225.126984	2021.571655
227.142654	1671.74707
229.158295	697.749207
231.138443	436.645569
233.132202	710.777222
235.149323	1172.202026
237.162674	624.749634
239.144104	978.909973
241.12175	2743.004395
241.160385	397.629059
243.137405	1491.696777
245.153336	1423.264038
247.149963	634.281494
249.128387	247.214447
249.164276	947.614197
251.137527	391.581421
251.144699	281.856537
251.179871	686.05365
253.156036	209.374374
255.138702	476.954681
257.153809	3023.990967
259.133301	1847.263428
261.164062	636.258423
263.179565	1660.099487
265.158813	218.03186
267.135406	216.58287
267.141327	189.877823
269.154633	320.242371
271.170135	528.128601
273.163727	362.164368
273.186829	140.934525
275.177185	192.061356
277.194824	315.131775
279.137848	202.216934
279.174133	680.828064
281.154938	368.837799
281.189941	277.072174
283.168213	303.704102
285.18161	300.49527
288.186798	409.78299
289.158875	219.32312
291.17514	2133.968018
293.153961	283.787384
293.223145	186.882538
295.168152	355.325378
295.207703	507.266663
297.185272	1065.469238
303.211365	3573.708252
305.189301	333.217804
307.168732	558.253479
307.205902	936.202515
309.184814	1088.734131
311.23642	173.171463
313.194672	345.671631
321.199951	165.952896
321.221344	11607.941406
323.197296	291.64682
323.20517	303.950806
325.216553	547.562805
327.196381	551.418091
331.206177	1964.74939
339.232178	15587.326172
349.216797	11739.469727
357.243927	515.375366
367.227051	22566.349609
385.23761	6391.927246
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430156
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430156
SCANS=3091
21.624947	33.0
27.719202	25.0
28.018702	96.0
31.339252	28.0
39.024078	98.0
42.028442	39.0
42.034237	951.0
42.799522	42.0
43.741898	31.0
51.024292	222.364075
51.351547	26.0
52.031193	604.633728
52.036823	92.0
52.397587	37.0
61.795368	32.0
63.40189	31.0
66.732384	31.0
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72.596176	25.0
73.185837	37.0
78.034386	882.055542
79.02668	92.0
79.04174	5165.076172
79.783676	25.0
80.04921	1818.647827
81.068459	74.0
83.061485	444.0
91.257431	35.0
92.037666	71.0
95.061882	27.0
96.083389	121.0
105.040634	123.0
105.663467	36.0
106.065483	84.0
106.831009	39.0
107.061035	12038.766602
107.074883	84.0
107.166786	75.0
107.315964	32.0
107.345612	28.0
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108.057259	115.0
108.062729	244.493942
108.068596	1362.11499
109.08947	50.0
122.085197	118.0
122.098282	115.0
122.624336	25.0
123.087242	192.877457
123.092621	8771.078125
123.268715	79.0
124.087334	933.334656
125.0056	25.0
158.718689	26.0
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177.115005	25.0
180.239365	33.0
190.353119	25.0
200.91774	31.0
206.447372	33.0
207.294571	26.0
207.994095	28.0
237.246063	29.0
245.495789	26.0
266.179718	26.0
304.34491	36.0
319.735291	26.0
322.973816	29.0
344.906433	24.0
353.284912	28.0
362.062378	44.0
363.584686	24.0
425.542999	29.0
453.308441	31.0
460.309631	43.0
495.760071	29.0
539.368835	29.0
546.809509	27.0
604.357605	25.0
635.903015	35.0
654.516052	28.0
671.177063	34.0
756.121338	28.0
760.670044	25.0
763.339294	31.0
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952.193665	28.0
957.110962	37.0
958.775269	26.0
1035.959595	27.0
1043.828003	33.0
1069.821411	37.0
1140.781006	25.0
1149.813232	34.0
1162.353271	25.0
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1207.615845	36.0
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1232.238403	24.0
1240.523193	26.0
1241.812744	31.0
1275.72583	28.0
1292.413818	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430157
PEPMASS=94.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430157
SCANS=3092
21.1436	24.0
22.128887	23.0
22.589361	33.0
29.534435	25.0
29.772991	28.0
33.44421	37.0
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176.605911	23.0
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238.099426	37.0
238.797226	21.0
246.253922	29.0
250.417786	21.0
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266.01236	25.0
293.269592	21.0
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307.802429	21.0
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332.909729	32.0
369.571167	30.0
383.788879	37.0
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422.846405	21.0
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508.076721	23.0
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610.334412	21.0
617.168762	21.0
648.582581	27.0
688.353088	22.0
746.288452	23.0
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956.763123	23.0
999.311768	29.0
1049.689087	26.0
1052.54248	36.0
1064.432495	25.0
1103.067505	23.0
1107.246338	34.0
1143.498657	23.0
1155.186035	25.0
1176.710815	24.0
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1191.789673	24.0
1219.859985	26.0
1240.457275	21.0
1277.114868	21.0
1289.273193	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430158
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430158
SCANS=3093
31.990107	78.136597
39.023891	198.214066
41.039078	193.121185
43.054909	29.119354
44.049797	76.497375
44.506077	10.282123
53.003197	23.289181
53.015068	48.931129
53.998734	32.672382
58.065495	76.574837
72.080513	49.756496
74.097153	89.362106
102.128151	207.485001
760.168152	10.523568
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430159
PEPMASS=86.0596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-pyrrolidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCC1
INCHI=InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
INCHIAUX=HNJBEVLQSNELDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430159
SCANS=3094
35.88187	27.0
44.012733	132.0
52.799026	31.0
56.048668	76.0
67.990791	119.0
68.451233	72.0
77.975914	21.0
86.062904	46.0
112.431984	22.0
152.194199	23.0
188.278778	21.0
236.898193	25.0
237.697662	38.0
243.86911	26.0
249.930862	25.0
251.011444	29.0
254.459137	33.0
297.69281	23.0
302.746246	23.0
316.834442	23.0
351.066742	36.0
357.501617	37.0
476.756073	22.0
485.962616	30.0
523.488525	62.0
545.513672	25.0
588.557861	21.0
598.111084	26.0
654.978088	23.0
688.05542	33.0
720.993896	21.0
740.407776	21.0
800.836487	27.0
887.409851	24.0
891.473511	36.0
899.687988	28.0
905.649292	21.0
921.981995	21.0
1028.089478	42.0
1098.455078	23.0
1133.21228	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430160
PEPMASS=464.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO4/c1-16(2)15-29-25(33)9-6-17(3)20-7-8-21-26-22(14-24(32)28(20,21)5)27(4)11-10-19(30)12-18(27)13-23(26)31/h16-24,26,30-32H,6-15H2,1-5H3,(H,29,33)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=VOIZOAKLDPULIT-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430160
SCANS=3095
46.089466	73.0
72.053764	281.0
74.105812	582.0
81.077202	82.0
91.056313	218.0
93.072838	109.0
95.087708	110.0
96.094536	115.0
100.076836	464.0
100.083153	69.0
100.973274	100.0
105.068794	201.0
107.082123	142.787872
108.09362	74.0
109.100746	167.0
114.576576	105.0
119.082199	193.565216
121.097549	66.0
125.092415	91.0
129.065384	109.0
131.080521	119.0
133.062775	86.0
133.093155	231.283997
135.108765	88.0
138.095123	84.0
142.114441	116.0
143.080002	95.0
145.094604	192.218063
147.109451	258.814087
149.122925	66.0
149.126587	91.0
156.12973	2467.013184
157.093353	259.0
159.10849	525.0
161.119736	84.0
161.123856	126.0
163.141968	63.0
168.087265	88.0
171.109268	184.0
173.123428	268.0
175.141342	65.0
177.118515	78.0
182.145142	171.0
185.08728	88.0
187.099457	65.0
187.137238	76.0
191.130539	63.0
198.176331	120.896042
199.134216	147.0
199.135941	160.949997
201.154266	136.0
208.102951	66.0
210.128998	91.0
210.172165	201.174194
210.175781	150.00322
212.144272	102.0
213.114471	130.0
213.15274	444.493652
213.767471	71.0
221.136658	69.0
222.169922	125.0
222.176407	100.0
223.136627	75.0
224.128174	87.0
224.184311	100.0
226.155701	113.0
227.132355	132.0
227.167999	449.520416
229.141281	77.0
229.147247	134.0
231.157547	76.0
231.163956	149.0
236.18457	70.0
241.144608	71.0
241.18483	189.427155
250.209579	78.891891
260.161774	91.0
262.206085	134.0
276.220886	112.885544
280.193054	92.0
281.179932	64.0
283.195465	116.0
288.16864	67.0
288.222229	77.0
295.192291	77.0
295.221313	93.828537
295.229431	302.204254
300.225189	216.527176
302.238586	326.751923
304.25769	65.0
304.268036	71.0
313.240143	65.0
314.22937	65.0
316.252808	162.0
316.259827	84.0
319.232513	442.441284
324.246338	67.0
330.272949	137.0
337.230408	83.0
337.244812	451.41217
337.275726	71.0
351.125488	81.0
355.259521	142.0
355.262604	213.0
356.255157	118.127663
368.288757	65.0
410.336365	12445.374023
410.363831	107.0
410.441925	98.0
427.314026	469.19696
428.314331	89.0
428.348785	4170.615234
429.321228	206.5
446.346161	96.842468
446.359772	2739.83667
447.377014	81.0
464.331116	120.835052
464.342499	80.0
464.369415	1122.269287
465.263611	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430161
PEPMASS=399.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_dimethylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H45NO4/c1-15(6-9-23(31)27(4)5)18-7-8-19-24-20(14-22(30)26(18,19)3)25(2)11-10-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430161
SCANS=3097
128.100586	85.0
337.24411	66.570923
382.302094	90.035202
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430162
PEPMASS=380.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_dimethylamine [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H45NO4/c1-15(6-9-23(31)27(4)5)18-7-8-19-24-20(14-22(30)26(18,19)3)25(2)11-10-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430162
SCANS=3098
72.053604	246.0
79.059769	76.0
81.075417	121.0
86.101189	77.0
88.077393	111.0
91.05603	194.0
93.071182	253.0
95.086739	140.0
100.076241	202.0
105.069115	428.0
105.080185	98.0
107.082695	111.0
107.086784	76.0
114.089241	70.0
117.066895	193.0
117.08107	87.0
119.082703	256.0
121.096451	95.0
128.056885	75.0
128.100723	713.112366
128.102341	711.52417
130.073135	82.0
131.082092	132.0
131.093384	84.0
133.091629	155.0
133.094711	246.0
135.114487	114.0
137.090637	75.0
141.061417	75.0
142.097961	65.0
142.112076	79.0
143.077667	188.0
145.094131	705.0
147.104218	110.0
149.087982	94.0
149.122559	90.0
154.112503	241.0
155.079514	58.0
156.126831	68.0
157.094315	270.0
159.109024	462.2771
161.122131	193.428574
163.139435	78.0
166.114258	57.0
168.128479	137.609756
170.143051	84.0
170.147263	133.0
171.071838	75.0
171.107376	417.0
171.114548	81.78244
173.085663	60.0
173.121704	454.0
175.100464	202.0
176.142929	88.0
180.128937	60.0
181.087601	125.0
182.147324	58.0
183.103333	90.0
185.123947	354.0
187.098083	106.0
187.138367	273.981812
190.119736	75.0
192.127579	79.0
195.103973	63.0
196.163834	69.0
199.07515	71.0
199.136292	430.0
201.154205	202.89473
205.148666	86.0
209.120956	151.0
209.126999	103.0
212.164856	66.0
212.189301	94.0
213.152283	449.661072
215.171951	90.0
220.16153	100.220001
223.138077	61.0
225.152374	149.0
227.13147	387.659271
227.163712	220.0
227.166153	83.0
227.169464	205.652832
229.184219	120.0
234.175507	125.0
237.151459	79.0
241.144592	67.0
241.181839	97.367348
243.140579	71.0
249.148346	108.0
255.196335	62.0
265.181122	97.26667
272.186584	269.333344
274.208405	82.0
276.180786	67.0
283.223663	56.0
286.207214	76.0
288.220551	79.0
295.230927	259.496918
300.224762	74.0
302.230133	56.0
305.089539	58.0
319.234344	482.904419
319.260468	91.0
329.26001	77.0
337.243378	971.485107
338.254944	52.0
341.264984	73.0
354.26825	73.0
381.252655	67.0
382.289795	245.0
382.303101	4332.881348
382.320343	128.0
382.347778	54.0
383.270599	71.0
604.860718	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430164
PEPMASS=436.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H45NO4/c1-15(6-9-23(31)27(4)5)18-7-8-19-24-20(14-22(30)26(18,19)3)25(2)11-10-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430164
SCANS=3100
67.066132	430.384003
69.081215	219.376633
72.053864	7477.037598
79.061569	1046.196045
81.076462	1279.878052
83.090523	201.088898
84.086449	228.743225
85.070808	465.405518
91.056816	1556.296631
93.072052	1424.459961
95.087173	2123.443604
97.102081	181.792206
100.076279	1533.643921
105.069321	3322.654541
107.08429	3814.229736
109.099045	1344.864502
114.088943	1184.661499
115.050461	241.863098
117.066154	1022.452576
119.082382	5210.758789
121.097359	2161.548096
123.075447	395.718262
123.111595	854.068787
128.101791	32927.496094
129.064026	549.982483
131.07988	3029.620361
133.094971	5125.17041
135.111755	1555.75293
137.091019	241.339554
141.062347	274.349487
142.070679	401.491058
142.11586	2916.75
143.078125	2186.71875
145.093826	6495.498047
147.109146	6106.583496
149.087265	1051.115601
149.123764	1192.971191
151.103058	178.811188
154.114258	2264.238037
155.077957	587.312927
156.087021	240.680298
156.129898	1658.904907
157.0923	3660.81543
159.108124	6989.987793
161.086868	260.737244
161.123718	4169.009277
163.10321	712.351807
165.118881	430.373413
166.112854	511.580383
168.128632	4688.309082
169.091522	1244.895996
170.144318	1704.587769
171.107208	3120.355225
173.122437	2829.116943
175.102234	1379.584106
175.137756	2419.707275
177.117935	935.135132
180.127136	1283.307983
181.090714	199.190872
182.143448	3067.781738
183.105728	1747.007202
184.158966	634.385376
185.085556	1294.483521
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186.12915	324.650299
187.100815	635.878113
187.137375	2304.177002
189.116867	1453.625732
189.152435	940.590515
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194.143387	3422.617676
196.158981	1865.122559
197.121948	913.037109
199.103012	205.203873
199.137192	8859.97168
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203.130737	491.44873
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206.144104	507.715149
207.105927	191.548416
208.157349	1364.029053
209.121201	2831.858154
210.173798	644.051025
211.137222	1833.141846
213.112976	321.870087
213.152786	9474.797852
215.13028	310.580383
215.168533	1195.681152
217.144577	297.667328
220.157883	2696.375
222.173737	2711.263672
223.135773	1401.658569
224.189575	394.437317
225.152313	1644.035767
227.131592	3574.348633
227.168198	6724.510742
229.149704	998.665161
231.162827	560.544861
232.159378	213.83017
234.173798	2657.33252
235.135132	200.30925
237.153275	425.064148
238.204758	567.951965
239.167755	1191.772339
241.146469	1801.322266
241.183319	5020.504883
243.161255	629.857788
245.178864	583.690247
248.187225	855.527832
249.152283	292.813385
250.205017	370.587708
251.168045	338.465607
253.183807	748.584839
255.160736	694.596619
255.199692	367.198181
258.177826	277.586395
259.193909	307.03183
260.189453	1242.137695
263.170441	391.480377
269.180511	246.737228
272.190094	4197.153809
274.205658	3229.025391
276.221802	926.15271
277.183563	407.413055
278.236847	227.86438
279.200592	302.970001
283.194427	268.967041
286.20517	1472.244873
288.22113	2708.710205
290.237823	430.031403
293.217041	640.327637
295.195557	613.013672
295.231567	4883.114746
300.220337	623.510559
302.2341	326.114929
309.250427	180.179977
313.243011	493.719574
319.232483	3994.560791
326.238281	388.57486
328.253448	1397.027466
337.243805	13650.182617
355.254913	697.787292
382.277649	512.100891
382.304108	150632.3125
382.3284	3510.92749
382.844513	695.152161
400.315613	35630.28125
418.326904	16762.671875
436.338226	5199.155273
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430165
PEPMASS=478.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H47NO5/c1-17(4-7-25(33)29-10-12-34-13-11-29)20-5-6-21-26-22(16-24(32)28(20,21)3)27(2)9-8-19(30)14-18(27)15-23(26)31/h17-24,26,30-32H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=XFIUNRVUFRRWGB-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430165
SCANS=3101
72.090355	213.332184
90.094284	619.024658
119.08149	123.77655
145.095367	93.308022
172.120422	59.671268
183.105728	108.06041
185.120773	147.614319
199.136414	117.282135
211.140076	67.667816
223.056534	57.015533
227.132202	231.366699
241.145111	66.335632
253.150574	97.063858
261.147308	87.996552
279.160431	68.660912
283.195984	70.314926
295.199585	44.994823
317.219055	84.53289
335.227875	825.628784
335.243164	57.679897
352.258301	226.521118
353.238037	254.328735
370.26355	133.937866
407.284882	36.335636
424.315552	1459.822632
442.328064	1381.837891
460.341309	2032.936035
478.35144	1372.703613
479.073853	44.654011
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430166
PEPMASS=549.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_allantoin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H44N4O7/c1-13(4-7-21(36)29-25(38)30-23-24(37)32-26(39)31-23)16-5-6-17-22-18(12-20(35)28(16,17)3)27(2)9-8-15(33)10-14(27)11-19(22)34/h13-20,22-23,33-35H,4-12H2,1-3H3,(H2,29,30,36,38)(H2,31,32,37,39)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23?,27+,28-/m1/s1
INCHIAUX=JWWFEZXJCOXFMI-JMBDHBIVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430166
SCANS=3103
159.041885	714.679443
376.212921	65.261765
377.204407	138.720322
377.225342	2890.667236
395.23764	2363.650635
413.247223	476.29364
485.310669	936.258118
503.32196	819.088013
531.317444	114.393837
549.328613	5664.661133
550.303528	48.226177
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430168
PEPMASS=500.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H45NO5/c1-17(4-11-27(36)31-19-5-7-20(32)8-6-19)22-9-10-23-28-24(16-26(35)30(22,23)3)29(2)13-12-21(33)14-18(29)15-25(28)34/h5-8,17-18,21-26,28,32-35H,4,9-16H2,1-3H3,(H,31,36)/t17-,18+,21-,22-,23+,24+,25+,26+,28+,29+,30-/m1/s1
INCHIAUX=LHVGQZCOYHEZPD-OSRATURISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430168
SCANS=3105
79.061279	210.927277
80.057899	597.120239
95.085854	179.98877
105.069183	271.404266
109.100006	69.0
110.104584	66.27639
133.057892	84.621109
133.095779	134.212448
143.077591	106.618057
145.093185	505.337646
147.109497	134.951614
149.126724	109.049057
155.077377	78.882614
157.092148	334.582611
159.107208	478.19931
161.123016	140.171036
183.104584	104.955338
185.120743	103.586945
187.14122	109.049057
197.120193	282.21814
201.156082	225.852295
225.115601	108.291275
225.149261	107.635674
253.144302	133.327652
299.22937	111.257111
307.22937	77.800995
500.291626	73.55278
500.336456	46916.507812
668.327881	26.848444
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430169
PEPMASS=500.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H45NO5/c1-17(8-11-27(36)31-23-6-4-5-7-24(23)33)20-9-10-21-28-22(16-26(35)30(20,21)3)29(2)13-12-19(32)14-18(29)15-25(28)34/h4-7,17-22,25-26,28,32-35H,8-16H2,1-3H3,(H,31,36)/t17-,18+,19-,20-,21+,22+,25+,26+,28+,29+,30-/m1/s1
INCHIAUX=MSANKSDUXYQZKL-OUHKVFLPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430169
SCANS=3106
20.409573	21.0
22.410032	21.0
50.115597	27.0
59.537506	39.0
60.2556	28.0
62.32906	21.0
66.524284	21.0
80.05574	188.0
81.075409	96.0
81.078079	87.0
89.328697	22.0
95.086731	93.0
104.386642	25.0
119.078949	200.0
120.546677	27.0
120.800262	25.0
123.074814	39.0
125.935692	21.0
127.071907	40.0
127.470337	21.0
147.110184	39.0
155.075821	83.0
156.889603	22.0
160.512573	21.0
160.925323	22.0
162.097672	73.0
163.031067	33.0
165.545059	21.0
169.092865	78.0
178.041473	23.0
183.112656	75.0
188.092682	31.0
188.141403	61.0
197.121262	59.0
201.119827	89.0
215.134308	82.0
223.481613	31.0
225.987274	39.0
227.127869	38.0
229.184128	90.0
232.073517	21.0
233.518738	23.0
242.28743	25.0
245.405945	26.0
249.056442	26.0
251.840591	25.0
264.664307	23.0
273.979675	22.0
278.153656	89.0
288.058075	40.0
313.500366	24.0
335.861908	23.0
386.961273	33.0
403.667389	29.0
404.222656	54.0
414.385376	23.0
420.831757	24.0
436.380737	31.0
482.164276	50.0
487.058075	36.0
500.336914	9161.444336
500.362915	71.0
500.478394	75.0
501.315338	35.0
501.390442	51.0
503.994293	33.0
536.294128	25.0
536.755798	21.0
552.686768	35.0
567.317261	23.0
598.04895	37.0
607.141479	23.0
631.974915	27.0
707.989868	21.0
710.254761	38.0
767.941833	27.0
788.05896	23.0
792.816284	20.0
806.579956	23.0
851.875549	21.0
875.527161	22.0
908.981628	21.0
915.931702	26.0
927.376587	24.0
937.073486	28.0
941.545715	22.0
969.855835	26.0
1025.672241	32.0
1034.049927	24.0
1167.800171	22.0
1214.524536	22.0
1263.609253	32.0
1299.771851	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430173
PEPMASS=499.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=UCA_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H46N2O4/c1-17(5-8-27(36)32-24-10-12-31-16-18(24)2)21-6-7-22-28-23(15-26(35)30(21,22)4)29(3)11-9-20(33)13-19(29)14-25(28)34/h10,12,16-17,19-23,25-26,28,33-35H,5-9,11,13-15H2,1-4H3,(H,31,32,36)/t17-,19+,20-,21-,22+,23+,25+,26+,28+,29+,30-/m1/s1
INCHIAUX=GMZNYIGGFCSAAE-LQVMVZHVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430173
SCANS=3111
109.074203	287.786438
404.307953	115.553673
499.296844	80.499367
499.354279	871.28009
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430174
PEPMASS=195.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430174
SCANS=3112
28.837034	21.0
41.065178	76.0
44.037674	40.0
44.936382	23.0
49.815262	29.0
50.595512	25.0
51.04319	77.0
65.052284	201.0
72.970543	78.0
77.045502	462.0
81.865959	23.0
83.80851	31.0
88.951561	67.0
94.037399	75.0
94.072792	50.0
95.05098	1821.0
95.666664	26.0
103.054543	48.0
105.486076	33.0
107.049034	91.0
107.083733	91.0
119.039406	61.0
121.024071	1390.724243
121.315857	27.0
122.361214	23.0
123.077026	111.0
134.985504	166.0
136.042282	169.0
139.032318	62.0
139.777802	21.0
149.051926	370.0
152.053619	90.0
161.074326	104.0
167.055679	88.78421
167.063461	303.593536
232.124664	29.0
285.576599	25.0
311.858612	27.0
313.734589	29.0
368.091888	29.0
389.533569	21.0
394.691772	23.0
401.412598	29.0
429.337433	22.0
451.949615	22.0
531.074341	31.0
539.351318	21.0
543.249329	23.0
620.468994	25.0
625.265991	22.0
630.913818	21.0
640.918701	21.0
684.53833	38.0
690.911377	23.0
910.294067	23.0
924.140686	22.0
951.514221	27.0
1005.812744	26.0
1098.844482	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430175
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430175
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430175
SCANS=3113
32.024902	73.511856
38.04541	38.866661
39.053482	341.811218
41.065601	242.250534
44.075409	44.357212
54.015507	39.698811
58.081726	130.353241
74.10508	78.069595
102.126701	401.642242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430176
PEPMASS=685.458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-38,40-41,46-48H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,38+,40+,41+,42+,43-/m1/s1
INCHIAUX=VKXDATJRMBJBKZ-ABZQTIGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430176
SCANS=3115
277.170502	929.894531
295.178894	100.041374
684.506775	134.598465
685.456299	9226.800781
685.727173	52.540878
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430182
PEPMASS=478.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H51NO4/c1-17(2)11-13-30-26(34)9-6-18(3)21-7-8-22-27-23(16-25(33)29(21,22)5)28(4)12-10-20(31)14-19(28)15-24(27)32/h17-25,27,31-33H,6-16H2,1-5H3,(H,30,34)/t18-,19+,20-,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
INCHIAUX=UQIAPZSYTIZDCU-KCXQMZAJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430182
SCANS=3122
72.04464	383.823578
88.112091	583.171936
93.06926	224.142303
95.086296	78.328911
105.069267	153.754837
107.085373	208.956085
109.062973	80.448761
109.100075	81.492683
111.081131	88.252975
114.090775	352.992188
119.085434	420.446838
121.100861	300.143219
128.106537	648.684143
131.085709	225.327545
133.101013	428.850983
135.117599	109.283623
142.120667	261.831482
143.085663	176.016006
145.101303	494.490692
147.117081	490.7388
149.094559	64.163773
149.129501	68.089203
156.138519	173.391556
157.099655	197.866867
159.115662	478.024536
161.132141	359.10968
163.110992	201.612762
170.154358	4008.373291
171.11586	460.714233
173.133911	289.34082
175.1474	125.777664
177.127502	89.613892
183.121124	59.283623
184.169724	360.970734
185.130707	415.150879
187.147171	413.391022
189.164917	199.347641
196.172256	356.700989
197.131393	156.704468
199.148758	436.765594
201.160263	78.059929
201.166504	132.090576
210.183441	395.17215
211.146439	374.30014
212.202103	201.928162
213.164291	733.736267
222.185806	184.733749
223.149368	103.521957
224.203766	231.191681
225.164368	146.882874
227.141785	433.288147
227.177734	402.390198
236.200714	262.266785
238.217102	230.957809
239.182938	301.736481
241.153198	111.31427
241.19313	297.935486
243.173172	173.988083
250.220123	74.529465
252.232483	207.422211
253.193527	101.732384
255.1754	80.177048
264.235474	232.253113
269.191284	72.165138
276.233002	457.021027
278.251038	98.552605
290.248291	244.330276
293.226227	85.029282
295.206055	102.118484
295.243683	642.889282
302.245667	168.121216
304.266022	74.209061
316.256683	71.236977
316.265564	299.76712
319.24054	298.632629
328.255219	84.236977
328.262573	142.299622
328.289703	53.090569
337.236145	67.718796
337.252289	1344.750366
368.293549	87.299629
370.304993	124.549179
382.310455	159.195786
424.326904	157.115646
424.356689	18658.761719
424.376709	237.652359
424.399048	69.193054
442.367554	8349.369141
460.378479	6267.70459
478.330902	54.551243
478.389191	4480.721191
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430183
PEPMASS=464.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO4/c1-16(2)15-29-25(33)9-6-17(3)20-7-8-21-26-22(14-24(32)28(20,21)5)27(4)11-10-19(30)12-18(27)13-23(26)31/h16-24,26,30-32H,6-15H2,1-5H3,(H,29,33)/t17-,18+,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=VOIZOAKLDPULIT-QWKJKIROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430183
SCANS=3124
39.059532	23.0
74.09697	169.16629
100.074852	229.552078
105.069939	115.991592
107.085426	76.600655
133.081131	69.957962
133.099594	111.275101
135.116364	127.634285
143.084732	135.526016
145.101685	76.578506
156.138	1156.468262
157.100281	152.805222
159.116745	225.63942
163.111618	97.453064
189.164627	81.501633
199.146927	128.25502
203.184525	64.243347
210.189377	79.671181
213.16301	311.758057
215.178467	141.934723
227.143555	140.89772
227.176605	71.481552
229.157974	61.526855
237.16217	82.954697
239.178879	60.320408
241.157166	46.464733
241.197266	118.835594
248.200363	177.605209
250.219238	50.29192
253.193085	79.198044
288.230682	59.563755
295.246674	127.991592
300.236176	238.305466
316.262482	54.354042
319.243347	159.416794
337.25235	501.71936
410.0401	30.436245
410.340942	5814.258789
410.365692	77.613907
427.318665	140.741714
428.325958	261.522583
428.35025	1670.229492
446.361664	1614.588501
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430184
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430184
SCANS=3125
23.820766	11.116067
38.014389	74.532578
43.018234	4880.231934
50.015476	409.756409
51.022991	1860.572998
53.001385	111.22332
53.038433	385.554138
55.018112	215.64093
62.01405	79.063347
65.038483	296.07196
67.924629	42.909924
68.997208	1539.367676
77.038643	11964.69043
77.044304	122.831268
79.054321	1966.876953
79.057365	80.119034
81.032829	136.577988
81.037498	121.511612
83.049271	124.308014
83.929672	80.263664
93.034668	367.406006
107.04892	23522.830078
107.084503	15.500981
111.043457	745.793762
135.001892	71.601143
135.043594	10361.458008
135.05899	43.463917
153.054825	3340.972656
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430185
PEPMASS=444.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-24,26,29-32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=OOTGKPBMTAJQAI-NZOIOUOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430185
SCANS=3126
73.06517	81.912003
79.053818	69.685066
83.085678	79.293655
85.066704	58.286388
91.053513	124.77388
93.069801	315.043274
95.084648	270.747559
101.058784	99.154541
105.069893	228.07608
105.072617	76.502914
107.086105	254.843338
109.09948	94.906097
115.072464	54.834263
119.083694	274.491211
119.086914	48.802269
121.100273	510.497498
123.116554	61.108391
125.095612	97.886017
127.074638	2226.846436
131.080292	75.24382
131.084793	285.8927
133.101257	311.721375
135.113724	62.365128
135.1185	138.402344
143.085342	44.011036
145.101166	345.526733
147.117249	259.876434
149.094498	53.650043
149.132736	69.655403
153.091019	117.685265
155.08403	49.53801
155.106766	77.067291
157.095123	101.700455
157.101898	284.335999
159.082428	62.751244
159.117691	442.221771
161.09787	55.191586
161.130249	191.518921
163.113403	82.381287
165.126846	39.449471
167.106689	131.87442
169.102127	49.835201
169.121445	53.272446
171.117142	190.972626
173.131668	339.76709
175.111328	134.200546
175.148285	174.420319
177.125046	117.641327
179.106781	62.012363
183.116867	295.376251
185.133438	203.386383
187.148529	236.589188
189.128067	73.616776
189.163803	123.288551
195.115341	123.954453
195.141312	76.136803
197.135071	58.016068
199.148514	589.440002
201.160751	202.883652
209.132767	342.104156
211.147705	319.400421
213.163132	524.852051
215.178635	187.303879
223.148819	154.033417
225.164413	340.423706
227.140137	224.742783
227.148254	60.012848
227.179764	338.202942
229.158646	243.346268
233.151138	111.877296
233.157166	41.715523
237.162537	167.321671
237.170074	59.488464
239.179382	185.413071
241.161392	133.416931
241.19635	235.714554
243.174667	122.389771
245.154663	496.79425
247.16864	143.298523
252.179886	62.24213
252.187073	59.660538
254.19606	46.503441
255.17514	229.824432
255.20726	139.257477
255.212448	66.922363
259.169952	82.658859
259.204865	57.556519
261.180511	197.703537
261.199097	63.589256
265.197113	45.554119
277.196716	98.992714
279.209106	66.112274
281.190033	54.416248
281.223969	54.465813
287.20517	51.419094
295.206543	108.063873
295.244446	120.561699
299.203064	57.678165
301.220764	47.05442
309.25296	107.962959
309.261536	62.426853
311.242584	63.170238
313.213776	110.78334
319.244568	1087.273926
327.266266	67.193581
329.245728	36.476597
337.252014	2262.597656
338.263519	50.297035
355.263794	2862.675537
373.269897	72.3162
409.304779	55.681107
409.313324	106.736702
427.320557	2522.52417
428.329529	321.894409
445.331329	3326.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430186
PEPMASS=425.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2-butanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-24,26,29-32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23+,24+,26+,27+,28-/m1/s1
INCHIAUX=OOTGKPBMTAJQAI-NZOIOUOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430186
SCANS=3127
73.06517	81.912003
79.053818	69.685066
83.085678	79.293655
85.066704	58.286388
91.053513	124.77388
93.069801	315.043274
95.084648	270.747559
101.058784	99.154541
105.069893	228.07608
105.072617	76.502914
107.086105	254.843338
109.09948	94.906097
115.072464	54.834263
119.083694	274.491211
119.086914	48.802269
121.100273	510.497498
123.116554	61.108391
125.095612	97.886017
127.074638	2226.846436
131.080292	75.24382
131.084793	285.8927
133.101257	311.721375
135.113724	62.365128
135.1185	138.402344
143.085342	44.011036
145.101166	345.526733
147.117249	259.876434
149.094498	53.650043
149.132736	69.655403
153.091019	117.685265
155.08403	49.53801
155.106766	77.067291
157.095123	101.700455
157.101898	284.335999
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159.117691	442.221771
161.09787	55.191586
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163.113403	82.381287
165.126846	39.449471
167.106689	131.87442
169.102127	49.835201
169.121445	53.272446
171.117142	190.972626
173.131668	339.76709
175.111328	134.200546
175.148285	174.420319
177.125046	117.641327
179.106781	62.012363
183.116867	295.376251
185.133438	203.386383
187.148529	236.589188
189.128067	73.616776
189.163803	123.288551
195.115341	123.954453
195.141312	76.136803
197.135071	58.016068
199.148514	589.440002
201.160751	202.883652
209.132767	342.104156
211.147705	319.400421
213.163132	524.852051
215.178635	187.303879
223.148819	154.033417
225.164413	340.423706
227.140137	224.742783
227.148254	60.012848
227.179764	338.202942
229.158646	243.346268
233.151138	111.877296
233.157166	41.715523
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237.170074	59.488464
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241.19635	235.714554
243.174667	122.389771
245.154663	496.79425
247.16864	143.298523
252.179886	62.24213
252.187073	59.660538
254.19606	46.503441
255.17514	229.824432
255.20726	139.257477
255.212448	66.922363
259.169952	82.658859
259.204865	57.556519
261.180511	197.703537
261.199097	63.589256
265.197113	45.554119
277.196716	98.992714
279.209106	66.112274
281.190033	54.416248
281.223969	54.465813
287.20517	51.419094
295.206543	108.063873
295.244446	120.561699
299.203064	57.678165
301.220764	47.05442
309.25296	107.962959
309.261536	62.426853
311.242584	63.170238
313.213776	110.78334
319.244568	1087.273926
327.266266	67.193581
329.245728	36.476597
337.252014	2262.597656
338.263519	50.297035
355.263794	2862.675537
373.269897	72.3162
409.304779	55.681107
409.313324	106.736702
427.320557	2522.52417
428.329529	321.894409
445.331329	3326.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430188
PEPMASS=481.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OOTGKPBMTAJQAI-NZOIOUOQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430188
SCANS=3129
21.080999	48.0
28.60252	30.0
38.538845	33.0
45.721725	23.0
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55.096542	27.0
77.397385	33.0
92.402374	22.0
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100.911171	30.0
107.083931	152.0
121.100861	76.0
135.116547	75.0
135.328796	23.0
157.485336	26.0
180.995514	26.0
189.130402	75.0
196.300598	33.0
197.133682	92.0
201.161819	52.0
213.169281	77.0
225.164383	128.0
225.911652	30.0
227.044601	38.0
227.176941	39.0
229.162125	94.0
231.522125	22.0
237.16951	35.0
240.181534	29.0
245.510681	27.0
247.170761	56.0
255.194046	90.0
261.181946	88.0
263.177795	134.0
294.373108	24.0
307.56604	35.0
337.25177	108.0
344.494843	44.0
355.26239	271.193542
362.128571	21.0
373.277618	33.0
385.966827	25.0
388.232239	67.0
402.650635	21.0
427.32373	208.375
460.587128	33.0
475.748444	20.0
513.685608	34.0
518.560913	21.0
544.675415	23.0
591.71283	31.0
612.072021	26.0
641.557068	21.0
678.295227	30.0
771.177185	23.0
778.67804	21.0
819.340698	27.0
859.149231	22.0
921.607422	23.0
991.487976	31.0
1072.790527	25.0
1138.646118	34.0
1234.38208	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430190
PEPMASS=707.581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H78O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-39,41,44-47H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38+,39+,41+,42+,43-/m1/s1
INCHIAUX=GYJHIRGNNXTDBN-YAYPLXRVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430190
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189.16391	208.140884
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198.13855	174.170471
199.147812	1623.616455
201.126556	224.548355
201.163742	736.759583
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209.13327	1717.436646
211.148422	2513.316162
213.128769	224.734192
213.163544	4023.588379
215.140152	375.354034
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217.157608	548.45929
223.146393	1307.081543
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225.259323	196.764023
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241.158493	1737.407227
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249.165024	702.253418
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255.174591	2740.334473
255.212921	368.970215
257.188446	432.121735
259.165436	295.731934
263.179657	1045.154907
265.19162	331.672363
265.197784	225.454742
267.173523	318.97821
267.213379	326.128265
269.189056	537.158325
277.194427	725.546448
279.211792	395.501343
281.190491	891.463501
281.283386	348.119568
283.206909	620.777893
291.210205	157.243988
293.226196	1278.390137
295.205719	3298.592041
295.239838	450.838715
295.243713	745.983826
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303.193085	167.730804
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309.257812	1462.394287
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313.219238	410.799927
313.25296	419.083771
317.304962	1483.58728
319.224823	230.246262
319.242706	21889.597656
327.268555	236.636322
337.184143	175.331635
337.252747	92482.914062
353.306122	1399.414551
355.263062	21847.330078
371.256287	302.724426
373.27417	2593.358887
391.282715	196.628845
411.288727	5128.996582
413.305573	941.917419
429.298035	1732.368652
447.309082	1930.351807
465.394043	277.684021
479.411346	327.865845
505.422577	551.055115
545.456604	677.239807
559.466125	204.785156
599.501709	196.782104
635.540833	6117.470703
653.525024	251.056091
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654.255371	616.818604
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671.51947	349.567291
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672.278931	434.378235
689.542664	170.562393
689.572327	9990.280273
707.580505	708.804199
724.6073	2426.825684
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017430193
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474.371552	156.794342
474.394012	40153.597656
492.40448	36593.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430194
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430194
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=BXUFFBFBPXMIFQ-IVLPRKQESA-N
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SPECTRUMID=CCMSLIB00017430195
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END IONS

BEGIN IONS
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405.29364	77.817696
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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471.293762	94.398155
485.304443	137.228241
503.31546	7660.041016
521.32666	1684.021606
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430202
PEPMASS=557.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430202
SCANS=3146
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371.257996	4490.23877
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449.268799	205.019684
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485.30481	926.408691
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503.31662	75193.359375
521.326599	41924.730469
539.336975	3838.240234
574.372681	1171.35437
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430204
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl vanillate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(C(OC)=O)=CC=C1O
INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430204
SCANS=3149
37.007954	181.655945
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39.023087	4259.911621
41.039043	3336.620117
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51.023098	9655.686523
51.569305	37.408001
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79.055534	199.67955
80.025536	6557.796875
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164.971008	248.915894
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183.065536	102.464088
183.090912	106.864227
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430205
PEPMASS=399.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_dimethylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430205
SCANS=3151
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400.331635	68.0
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1093.30835	22.0
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1268.78064	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430206
PEPMASS=380.892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_dimethylamine [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430206
SCANS=3152
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337.252655	582.907288
382.310547	3810.719482
382.343536	76.248207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430208
PEPMASS=436.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FKNHTVQDMCMDAE-FREJXKSPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430208
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382.310822	145183.84375
382.334869	4312.136719
382.850739	674.229553
400.320831	34598.105469
418.33136	14886.15625
436.341339	5296.484863
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430210
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430210
SCANS=3156
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255.214203	100.067192
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500.336884	33646.019531
500.362976	112.283379
502.050751	32.484257
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430211
PEPMASS=506.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_(R)-(-)-methyl mandelate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H46O7/c1-18(9-12-27(36)39-30(38)29(37)19-7-5-4-6-8-19)22-10-11-23-28-24(17-26(35)32(22,23)3)31(2)14-13-21(33)15-20(31)16-25(28)34/h4-8,18,20-26,28-29,33-35,37H,9-17H2,1-3H3/t18-,20+,21-,22-,23+,24+,25+,26+,28+,29-,31+,32-/m1/s1
INCHIAUX=YTBOTYORDWLMFO-JVLASTNFSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430211
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489.331116	70.0
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524.24292	82.0
524.367188	122.0
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560.364624	118.0
560.406677	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430213
PEPMASS=525.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OFTQWVVDHQBAPP-GRMLZVOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430213
SCANS=3159
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547.326904	49.116634
547.341064	122.158821
547.360779	7645.061523
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430215
PEPMASS=534.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZEYZULDGDOGHBW-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430215
SCANS=3162
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536.166016	104.404655
END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZEYZULDGDOGHBW-ALFTYSCLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430216
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430218
PEPMASS=571.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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371.257874	561.201721
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373.27359	6353.373535
374.289337	144.0
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389.197113	122.0
391.210205	184.0
391.282776	1978.482056
393.233948	121.0
398.280792	137.240158
403.265411	118.0
409.297333	191.927536
415.28891	166.0
427.261597	343.0
433.303558	119.0
445.269958	652.154053
457.266113	124.105263
463.255188	133.0
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481.294464	9653.169922
492.263336	137.475006
492.265717	145.375
499.279633	137.0
499.305695	28691.710938
517.289856	286.0
517.315674	25570.0
518.338562	118.0
535.327454	8319.400391
553.336304	10693.959961
570.358643	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430221
PEPMASS=480.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430221
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427.318848	272.630585
444.347382	42390.746094
462.357483	20835.164062
480.368103	14837.586914
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430222
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WTCWGRKQQTWUEA-GRMLZVOASA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430222
SCANS=3170
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173.132217	144.093933
471.345612	375.331909
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430223
PEPMASS=469.928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430223
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471.347046	11717.313477
489.357635	4712.899902
507.37262	159.435898
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430225
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430230
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430231
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017430235
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430236
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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473.303406	275.809113
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626.401978	96.411888
643.434631	3346.274414
643.464844	88.332016
644.448914	245.09024
661.440186	190.584045
678.448914	105.597565
678.474243	6012.557617
679.452148	85.550522
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430238
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_catechol [M+H-3H2O]+
PI=Pieter Dorrestein
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INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430238
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430238
SCANS=3189
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128.062531	95.800545
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405.234192	82.457184
429.276642	73.118233
447.26413	85.413559
447.289612	12452.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430241
PEPMASS=496.285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430241
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199.146378	64.99366
227.142731	77.042694
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319.24411	42.412365
323.165649	73.189888
329.138794	23.165518
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369.164215	24.236313
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371.186523	28.506691
385.188141	39.857433
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437.181519	48.505802
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479.279297	673.29071
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497.293518	48.548641
497.30954	45.291176
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430242
PEPMASS=477.861
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430242
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479.883881	354.672424
497.290222	18974.876953
515.299866	4598.310547
533.311218	1396.461182
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430244
PEPMASS=533.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYKCOGMKXZDQAW-KFEBLILHSA-N
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SPECTRUMID=CCMSLIB00017430244
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187.110718	476.235138
187.148575	961.75708
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199.148254	3466.362549
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211.148026	828.904053
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227.142654	1367.509521
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229.159027	440.588043
237.163269	297.344604
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241.158356	629.412292
241.195908	1213.318726
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244.1465	668.972778
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263.17865	259.45163
265.108276	918.538452
269.117554	173.84523
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303.122162	218.022537
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321.170685	215.061005
323.165344	526.332703
329.138947	1107.408081
331.154205	1384.639282
333.171326	662.138733
335.185547	175.782349
335.236847	1020.879883
337.179108	212.796555
337.251923	3764.125244
343.153259	183.712158
345.169159	746.153259
347.186432	164.922638
351.157166	424.597504
351.159485	244.270752
353.246796	1274.945679
355.1539	287.423096
355.263885	285.857697
357.171875	1221.176392
359.184082	603.318726
361.206451	188.161697
367.192932	219.272369
369.169647	7348.195801
371.184814	2346.551758
373.202698	382.623016
383.183838	2084.275635
385.200867	2145.358398
386.195587	178.107208
395.183502	362.617676
397.201691	687.245361
399.216583	886.350891
409.201569	488.384155
411.216644	328.55542
423.213928	678.797363
425.231476	905.348389
437.231293	2839.818848
443.257355	248.558655
451.249603	197.933136
461.267548	899.854065
479.249023	295.418671
479.279053	102522.148438
479.883881	354.672424
497.290222	18974.876953
515.299866	4598.310547
533.311218	1396.461182
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430245
PEPMASS=512.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1C
INCHI=InChI=1S/C32H49NO4/c1-18-6-8-22(14-20(18)3)33-29(37)11-7-19(2)24-9-10-25-30-26(17-28(36)32(24,25)5)31(4)13-12-23(34)15-21(31)16-27(30)35/h6,8,14,19,21,23-28,30,34-36H,7,9-13,15-17H2,1-5H3,(H,33,37)/t19-,21+,23-,24-,25+,26+,27+,28+,30+,31+,32-/m1/s1
INCHIAUX=JEUPIUXPPKVVFU-LILJVMFNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430245
SCANS=3197
95.086189	49.792938
100.073952	113.189034
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119.084915	105.80471
157.103622	83.520782
159.115082	175.615677
187.149078	60.520782
199.147964	257.133514
201.160416	82.869804
204.137634	73.700691
211.145859	103.585876
223.148026	188.900345
283.24173	45.792938
295.245056	103.135704
298.214996	100.018028
319.239746	200.905853
337.252686	545.55072
353.271576	60.230598
354.280792	848.998474
355.262848	77.135704
458.342041	2514.60083
477.361633	103.810219
494.361633	293.024292
512.366882	139.698044
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430248
PEPMASS=499.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H46N2O4/c1-17(5-8-27(36)32-24-10-12-31-16-18(24)2)21-6-7-22-28-23(15-26(35)30(21,22)4)29(3)11-9-20(33)13-19(29)14-25(28)34/h10,12,16-17,19-23,25-26,28,33-35H,5-9,11,13-15H2,1-4H3,(H,31,32,36)/t17-,19+,20-,21-,22+,23+,25+,26+,28+,29+,30-/m1/s1
INCHIAUX=GMZNYIGGFCSAAE-LQVMVZHVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430248
SCANS=3201
105.071167	55.775707
109.074982	1465.138062
121.099289	66.473068
145.101685	57.335346
161.131714	201.63913
175.146545	59.604805
210.556717	31.199041
225.168747	61.934151
293.228485	38.879982
337.249786	102.092094
481.357819	39.104191
499.298157	268.086639
499.32132	51.856644
499.35141	5299.017578
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430249
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430249
SCANS=3202
20.010416	22.0
20.956602	23.0
21.663935	23.0
23.378315	32.0
24.199272	23.0
24.581299	21.0
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30.935766	37.0
33.746841	25.0
40.033524	35.0
40.35881	22.0
44.967625	37.0
45.902035	21.0
53.159168	35.0
62.0536	29.0
63.535995	25.0
64.927719	64.0
67.779953	33.0
75.896095	22.0
78.03582	115.0
79.040855	350.0
81.045166	38.0
83.059647	31.0
83.719177	33.0
84.816017	23.0
96.873878	38.0
107.060783	916.336914
107.693779	33.0
123.092438	312.0
123.358849	36.0
124.186516	21.0
127.501442	23.0
129.931656	29.0
133.796249	27.0
134.284027	21.0
140.655518	21.0
145.121887	21.0
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165.230423	24.0
166.105438	22.0
168.294754	23.0
179.485397	23.0
187.648834	24.0
197.724258	25.0
204.990448	22.0
206.684906	23.0
207.353546	29.0
209.304596	22.0
225.505478	23.0
227.797485	23.0
234.733948	29.0
248.489471	26.0
250.303177	28.0
250.927963	27.0
269.699829	25.0
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274.672699	24.0
286.141632	29.0
332.688904	25.0
333.989502	23.0
336.869904	22.0
344.035309	23.0
368.578308	29.0
379.594727	23.0
398.568665	24.0
410.205139	30.0
411.499084	25.0
466.622589	23.0
469.741669	23.0
474.746063	26.0
500.402039	23.0
526.21698	25.0
533.7901	24.0
542.811768	23.0
559.703857	29.0
569.666077	25.0
570.719238	31.0
635.481201	22.0
647.199829	31.0
648.133911	23.0
659.119263	29.0
662.121826	43.0
686.894531	27.0
696.013855	25.0
714.063782	26.0
768.272827	31.0
848.326904	22.0
854.727234	42.0
914.665466	32.0
930.139587	25.0
949.804688	35.0
967.8974	23.0
986.755798	25.0
1001.929138	32.0
1014.743225	26.0
1015.55426	29.0
1104.684204	23.0
1112.631104	22.0
1116.231201	29.0
1219.934692	29.0
1263.359985	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430250
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430250
SCANS=3203
29.01346	32.657604
31.990074	98.403854
39.02314	187.92041
39.023407	29.703047
41.03886	177.000305
41.626133	16.020559
43.054577	65.510933
58.065155	201.949722
58.065746	28.441332
72.080772	39.288269
74.096451	186.054443
102.127563	96.668381
102.127769	49.813538
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430253
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430253
SCANS=3206
41.038795	190.228912
43.017948	426.964203
43.020432	118.987213
51.023094	127.688477
55.017548	468.555664
55.054844	188.29361
65.038467	140.041718
67.054443	498.069183
69.069984	144.895279
71.049225	778.31781
77.038666	2264.279785
79.054344	2416.914795
81.069893	3522.247803
83.08564	145.261505
85.065247	326.937286
91.05407	2581.400146
93.069954	2168.424561
94.041016	237.752686
95.085854	887.690796
97.064011	330.284607
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102.047089	87.481033
103.054039	1069.56311
105.069511	6600.639648
105.081963	18.614428
107.048912	4534.394531
107.058632	63.483891
107.084717	2379.071533
109.06472	57.704163
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111.079765	619.833069
115.053925	3052.128418
116.054764	42.872097
117.069489	936.909607
119.046989	89.211967
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177.069855	74.269402
178.077682	243.028015
179.085785	1423.289185
181.064072	832.475403
183.080414	3120.868164
183.116669	104.049011
185.096786	2035.365112
189.090546	59.867687
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193.102081	197.340652
194.069382	38.882938
195.080154	628.337524
195.118851	66.748169
196.094879	104.399818
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211.100006	51.552307
211.112091	2886.591553
212.117142	110.40921
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223.114166	128.818527
224.120529	254.372665
225.126633	541.006165
227.144272	104.266907
237.127075	62.053192
238.135345	336.067352
253.145386	82.229744
253.159531	12414.1875
271.170074	1068.958374
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430254
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430254
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55.054417	201.997482
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127.052032	98.624054
128.062149	693.426208
129.069016	1467.918213
129.074936	106.568413
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133.101135	2723.569824
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155.08551	1174.588623
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158.112778	62.836155
159.11705	1936.310791
163.110016	202.783218
165.128372	65.930138
167.08519	401.74408
169.099991	832.603333
171.117615	2854.724365
173.133347	1734.975098
175.149033	111.819229
177.129974	142.058487
182.10994	338.219696
183.116562	1335.119507
185.131699	1187.304321
187.146774	356.610809
189.127075	83.66478
196.125839	121.417961
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201.163239	347.500916
209.13298	146.99028
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224.158096	92.836151
225.163391	639.720459
231.175598	974.200317
253.195435	3347.309814
271.204285	726.197815
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430256
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430256
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219.091873	827.353149
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223.123734	6030.474121
224.145203	973.171875
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230.094467	465.280457
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232.113007	1795.410034
233.111145	472.882843
233.118103	566.821899
234.128769	7908.405762
235.136368	633.739868
236.144501	1787.225464
238.159592	811.834839
246.129761	1534.869019
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248.143555	3850.935059
250.160568	801.698669
252.138306	1920.098755
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261.137756	659.671814
266.153778	1209.466675
267.187164	1269.123291
275.154663	399.555542
277.171143	63438.207031
295.181824	565564.375
295.202728	25579.222656
295.635864	1503.046265
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430257
PEPMASS=669.453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12
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INCHIAUX=QSFXBCQZDDEYLK-IRLQSIMNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430257
SCANS=3210
235.270813	49.160908
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651.434082	175.798416
669.387451	45.342548
669.454285	5978.832031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430258
PEPMASS=685.458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12
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SPECTRUMID=CCMSLIB00017430258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430258
SCANS=3211
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430259
PEPMASS=576.457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_farnesol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OCWSXSDYCJXNAF-YSOOSWHNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430259
SCANS=3212
431.277039	3525.126709
431.32782	64.502838
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635.466797	9501.783203
635.492432	128.011368
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430260
PEPMASS=440.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_3-methyl-2-buten-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=RRKQZNOIKZVBIH-WKRPXWFXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430260
SCANS=3214
22.642467	35.0
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430261
SCANS=3216
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153.041794	32.179718
153.05484	4989.575195
153.070587	101.997162
153.102264	31.923878
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430263
PEPMASS=547.43
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_(Z)-4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\CCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C34H58O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h9-10,23-30,32,35-37H,5-8,11-22H2,1-4H3/b10-9-/t23-,24+,25-,26-,27+,28+,29-,30-,32+,33+,34-/m1/s1
INCHIAUX=OOFXNXURGXLJFE-RJTYAQEVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430263
SCANS=3219
84.081566	290.037048
84.082092	185.954208
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261.182892	67.578583
314.21759	76.368362
356.26474	235.651855
373.276886	67.272797
546.427673	3938.629883
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430264
PEPMASS=508.396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2,4-decadien-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XXWBBUTVGSKQRV-XNNLBBBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430264
SCANS=3220
89.061539	158.111084
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177.114304	118.533493
283.174896	93.07222
473.383728	47.166687
491.39035	3331.442383
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430265
PEPMASS=510.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2-deccen-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RDCNUKGBQJKLCO-XNNLBBBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430265
SCANS=3222
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283.172943	95.803612
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327.202972	646.499329
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337.246613	104.648918
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354.264221	51.631481
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355.262939	7865.980469
355.278412	27.85936
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372.26889	104.294273
373.27356	2151.531006
386.31546	32.07687
399.325012	92.252045
475.394745	34.614872
493.406952	1051.942383
493.423187	66.294289
510.405823	33.159893
511.303558	39.340691
511.341125	17.159185
511.365387	22.130575
511.410919	643.611572
512.451782	34.23658
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430270
PEPMASS=386.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=DLYVTEULDNMQAR-IORFIOCPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430270
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430270
SCANS=3228
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123.080605	119.054985
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133.102371	331.879852
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149.130035	45.581665
157.096878	133.126755
159.118561	129.731339
161.131638	138.518265
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173.13092	136.828781
183.117691	60.520508
183.138443	85.224777
185.131714	487.633545
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189.164719	68.394424
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201.163116	64.654678
209.13208	313.805145
211.146835	268.633514
213.162277	412.788391
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237.164734	97.80687
241.195053	201.238831
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259.167725	143.529877
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263.175598	69.695045
275.200134	239.188324
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315.236359	62.002777
319.242035	197.729507
337.253174	300.029022
369.278625	2655.401123
387.291107	122.477356
387.301117	54.666718
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430272
PEPMASS=423.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DLYVTEULDNMQAR-IORFIOCPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430272
SCANS=3230
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440.336182	189.0
441.249725	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430274
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430274
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503.316895	130605.109375
503.936859	567.908508
521.327698	22703.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430276
PEPMASS=557.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
INCHI=InChI=1S/C33H48O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-28,31,34-36H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,27-,28-,31+,32+,33-/m1/s1
INCHIAUX=NFMBZIZERPHVTI-XCLAAAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430276
SCANS=3234
149.061859	60.965328
579.292542	484.244904
579.330566	112708.796875
579.386047	41.0774
579.550537	54.902805
579.968811	92.698463
579.99707	320.580811
580.885559	39.260681
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430281
PEPMASS=488.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-27(36)37-21(17-32)6-4-5-13-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(33)14-19(29)15-25(28)34/h18-26,28,31-35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25-,26-,28+,29+,30-/m1/s1
INCHIAUX=OFTQWVVDHQBAPP-WXGSARDKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430281
SCANS=3242
81.06942	97.0
93.069542	198.0
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97.066513	56.0
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100.074722	83.0
109.065437	80.0
111.078796	115.0
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115.074516	412.941986
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121.027092	142.0
121.10128	94.0
123.116112	75.0
125.095009	144.0
131.085114	131.0
133.101334	130.0
135.081329	123.0
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137.094421	67.0
142.076447	71.0
143.089645	116.0
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147.116928	161.0
149.132446	81.0
151.113831	86.0
152.141678	65.0
153.08876	67.0
156.095535	50.0
157.101807	83.0
158.152878	149.0
159.117844	132.0
161.129623	261.617432
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165.130234	95.0
171.115982	102.0
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176.985077	77.0
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184.1241	62.0
189.161285	71.0
193.10202	100.0
196.124634	56.0
197.118011	54.0
197.130554	215.0
197.135559	118.0
199.146454	159.731705
201.164139	111.0
210.135849	124.0
211.148239	185.0
213.10817	71.0
213.164413	108.958336
213.16835	100.0
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215.174866	143.0
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221.130142	82.0
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229.140488	111.0
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236.156296	72.0
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239.179993	219.228317
241.141968	70.0
241.158813	80.0
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243.176041	438.0
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245.191467	100.0
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255.171829	108.0
255.178558	75.0
264.0383	96.0
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297.200928	65.0
297.219635	64.0
309.220917	147.0
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319.241211	1348.165894
337.023102	79.0
337.235748	194.0
337.25174	3357.971436
338.253113	325.863983
353.2229	85.166664
355.262054	313.0
355.312805	66.0
357.273132	153.0
369.197418	155.0
370.223755	56.0
377.269836	167.0
381.278809	95.0
387.209869	56.0
399.289307	140.0
405.619537	84.0
412.285736	96.0
428.144073	56.0
452.329132	115.0
470.330139	228.0
470.993439	70.0
471.151917	55.0
471.313293	274.901642
471.348785	3555.4729
472.341064	314.299988
488.342865	75.0
488.355042	112.0
489.256866	52.0
489.277008	144.286255
489.301392	530.0
489.315033	106.930229
489.342468	227.827591
489.357788	514.63623
489.379089	72.0
490.318512	276.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430283
PEPMASS=443.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23-,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-SRVGAWNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430283
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430283
SCANS=3245
72.080841	498.238678
85.063042	94.800842
90.09137	1486.41626
100.075478	569.862732
107.084404	470.632782
109.100594	364.569305
121.101471	69.008423
125.09832	49.991581
140.109848	65.352005
147.115509	299.866913
149.131699	68.025261
159.116714	303.82019
172.133667	1027.760376
185.133362	164.52536
187.148346	306.460175
189.126511	176.889252
197.132339	155.482513
199.148941	770.698975
211.148804	254.69455
213.164062	805.44104
225.164749	309.534729
227.178909	321.649689
228.194519	58.631153
241.196411	439.447845
243.171478	571.901001
255.205902	82.794525
255.214264	59.709583
263.17865	56.220207
281.187347	77.847153
293.230591	69.830315
295.237488	60.98737
309.259583	106.012627
319.24231	739.270264
332.252563	83.976669
337.251587	3332.487549
354.274902	208.344604
354.282471	151.149261
355.261322	313.518921
409.31015	296.861603
426.337311	8640.734375
444.34726	4813.882324
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430285
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23-,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-SRVGAWNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430285
SCANS=3247
72.081581	288.305054
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100.075249	2085.657471
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114.092407	190.498215
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119.085876	583.326294
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125.095406	175.600952
126.092827	354.274109
128.107391	199.789368
129.071228	138.632294
131.08522	656.445679
133.099869	611.990173
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137.095856	158.675293
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195.117371	183.82547
196.121841	83.793732
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199.1474	2216.697998
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201.163086	432.751007
203.143509	105.201904
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211.147552	573.643921
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213.128571	402.31778
213.164185	2720.82666
215.181747	179.893799
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227.179504	1635.511353
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229.158859	498.67514
231.165878	85.101707
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240.196213	274.919067
241.160919	319.394043
241.195175	1438.164429
243.173752	1035.031738
249.161057	113.008728
251.180023	90.19278
252.187408	93.950813
252.196472	159.273193
253.19101	172.215393
254.199463	195.129715
255.16774	113.004364
255.214981	157.608292
257.1922	84.587463
259.205963	128.542648
263.17981	594.679443
265.195526	284.27771
266.208984	82.143593
269.187866	114.717575
277.194183	243.932968
281.18811	184.959534
283.209503	283.843719
293.225372	632.154785
295.205017	388.317932
295.240051	636.475586
300.226044	93.511307
309.257507	942.931213
319.242493	2640.080078
320.253632	208.96225
320.262329	98.549721
332.258759	556.256592
337.226257	92.344955
337.252686	14905.163086
337.271851	190.228882
353.249146	196.749313
354.279022	1323.783569
355.263306	1023.925354
372.293549	214.947083
408.32843	352.545166
409.310638	936.585327
426.337036	55867.621094
444.319611	139.187393
444.347565	24573.013672
462.35849	6693.01709
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430288
PEPMASS=488.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=WTCWGRKQQTWUEA-WXGSARDKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430288
SCANS=3251
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221.153824	25.350019
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382.30954	22.50894
430.333588	34.148449
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546.335999	112.573753
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546.386353	19.966753
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546.469604	30.119526
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547.362244	4676.487793
547.387085	11.990571
547.434937	72.337425
547.453796	40.372002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430289
PEPMASS=537.407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C32H56O6/c1-21(10-13-29(37)38-17-9-7-5-4-6-8-16-33)24-11-12-25-30-26(20-28(36)32(24,25)3)31(2)15-14-23(34)18-22(31)19-27(30)35/h21-28,30,33-36H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,28-,30+,31+,32-/m1/s1
INCHIAUX=FDARXGDXDBYREX-RTPLYCMYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430289
SCANS=3253
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536.413757	219.122635
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538.422241	206.597504
553.270142	29.0
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667.7771	23.0
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700.39386	28.0
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709.389465	25.0
716.706055	40.0
718.92926	22.0
724.798401	35.0
729.129395	37.0
804.581421	23.0
990.461243	27.0
1026.919678	25.0
1034.131714	25.0
1072.230835	27.0
1077.733521	33.0
1109.641479	30.0
1109.703979	42.0
1152.481934	31.0
1159.254639	31.0
1168.136963	50.0
1192.253662	25.0
1203.967773	29.0
1209.49292	25.0
1230.342041	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430292
PEPMASS=460.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H48O7/c1-17(4-7-25(33)35-13-12-34-11-10-29)20-5-6-21-26-22(16-24(32)28(20,21)3)27(2)9-8-19(30)14-18(27)15-23(26)31/h17-24,26,29-32H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,24-,26+,27+,28-/m1/s1
INCHIAUX=LKBIPTQZQQZZMP-SQJWBJMHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430292
SCANS=3256
101.059837	119.545189
105.069717	102.792587
107.085327	229.352081
107.090149	98.493828
109.101494	106.156052
111.08075	88.331108
119.087578	56.91531
121.101944	79.493828
131.085007	107.896927
137.096542	154.552826
145.100815	242.367188
147.116394	298.258331
149.131088	74.039009
157.101196	314.063171
159.112198	122.214073
159.117584	259.774567
161.132782	125.948639
171.114258	232.21402
173.134354	39.51284
183.114655	100.279747
187.107254	68.434814
187.142502	88.733582
189.125977	101.902962
197.132233	178.527145
199.149658	528.185059
201.159943	155.151535
209.131332	95.779259
213.164185	179.241531
215.179428	119.025681
223.150375	79.021629
225.162491	365.077911
227.179443	292.291656
231.172821	100.519508
237.164688	68.590866
243.173645	398.759766
253.194168	80.759262
255.16803	99.726913
263.179291	77.149384
265.192444	50.733582
279.210144	84.902962
293.227692	75.11821
295.206879	64.558517
319.243378	747.653015
337.252502	2209.921387
355.261749	172.078018
381.279633	88.610863
443.316223	4071.030762
461.326752	921.132751
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430294
PEPMASS=585.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=ZZXXFFPNAKGVPL-RTPLYCMYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430294
SCANS=3259
79.055367	65.176643
121.099426	113.178078
125.09581	148.821198
133.084869	77.353142
143.08522	87.207161
159.11795	189.770828
173.134018	202.273361
177.112076	74.819359
195.123108	767.303406
199.147675	516.917053
213.165405	401.595886
225.165634	98.621231
231.177307	77.4077
255.173798	334.95343
277.197052	96.868599
295.236359	74.2481
309.219421	110.275719
319.241425	1765.902466
337.252167	6251.756348
355.26181	1722.833862
381.27948	729.372375
399.291718	661.895081
417.299103	103.862228
417.308594	125.106445
423.278717	44.585194
531.369202	7425.318359
549.379333	5149.058594
549.388245	11.477755
549.58197	46.13456
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430297
PEPMASS=571.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(38)40-28(23(36)14-32)27(39)22(35)13-31)18-5-6-19-26-20(12-24(37)30(18,19)3)29(2)9-8-17(33)10-16(29)11-21(26)34/h15-21,23-24,26-28,31-34,36-37,39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23-,24-,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=KOLZFXZCLPISQQ-REKMDIEASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430297
SCANS=3263
115.122612	32.853161
174.161713	41.360558
431.269409	53.372887
519.318176	28.628969
592.330139	21.559458
593.259827	72.846924
593.294373	70.901482
593.330261	13486.699219
593.465576	82.291138
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430299
PEPMASS=582.375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,34-,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-PKXPDUHKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430299
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430299
SCANS=3266
81.069359	272.615112
83.048347	114.594063
91.054222	1633.347168
105.070061	2537.257812
107.048546	1207.422241
107.085014	3103.146973
109.065872	173.238861
109.101715	1610.091797
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121.101028	1672.030029
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135.11702	925.723022
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149.095551	557.816589
151.112335	885.470215
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157.100662	4759.304688
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161.132156	3548.150391
163.111557	1580.868408
169.101593	827.355347
172.11731	145.528473
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175.112	1518.98999
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177.129105	692.333435
185.13205	3606.926025
187.110641	1212.858887
187.148117	3533.39502
189.127762	878.086792
193.103592	95.86882
199.08046	81.919563
199.148331	13755.072266
201.162491	2769.433594
209.131653	1120.610352
213.126907	358.026947
213.163422	13119.651367
213.181427	52.856422
215.143082	1000.887024
215.179001	3368.9375
217.158829	801.761292
225.164017	2881.540039
227.179611	7494.556152
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232.177979	60.60891
239.178909	2638.227783
241.123352	782.790955
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241.173996	44.283409
241.185623	355.589172
241.19516	3710.484863
243.17485	3506.955322
249.158844	64.071793
249.166595	204.302002
251.179596	835.153931
253.15834	179.606461
253.19516	1037.907715
254.204315	1253.799927
255.161804	26.304455
256.179321	42.0
257.189301	219.917114
277.195831	603.30658
281.188477	962.162476
291.213776	319.568115
293.225952	1431.342041
295.20578	683.595337
295.242188	2981.704346
304.219086	81.680695
309.257385	2563.074951
311.163177	3257.105225
319.242035	9965.049805
325.180634	633.518921
337.252869	28448.310547
355.262115	4233.11377
371.236359	51.450481
377.212769	188.922867
379.227051	55.39109
457.273712	1669.519409
471.288971	5032.69873
509.308655	126.534668
511.321808	1212.986084
511.335602	379.252625
523.318665	570.83606
547.359741	95.259911
565.09906	76.122528
565.368896	188919.328125
566.780823	39.441833
583.379272	38049.742188
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430300
PEPMASS=563.951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,34-,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-PKXPDUHKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430300
SCANS=3267
121.099838	129.496078
135.07959	5310.21875
145.100784	927.051636
173.136642	69.824203
189.131149	121.421066
199.148361	2582.103271
203.142136	67.671883
213.164719	1913.439331
243.176071	493.775909
263.178223	171.405411
311.163452	1284.939575
337.252838	8726.768555
565.368652	56251.589844
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430307
PEPMASS=624.422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C42H60O6/c1-23(31-10-11-33-39-34(22-37(46)42(31,33)4)40(2)17-15-26(43)20-25(40)21-35(39)44)5-14-38(47)48-27-7-9-28-24(19-27)6-8-30-29(28)16-18-41(3)32(30)12-13-36(41)45/h7,9,19,23,25-26,29-35,37,39,43-44,46H,5-6,8,10-18,20-22H2,1-4H3/t23-,25+,26-,29-,30-,31-,32+,33+,34+,35-,37-,39+,40+,41+,42-/m1/s1
INCHIAUX=XDMNSSMMDOTHGZ-JYLVYMKBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430307
SCANS=3276
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107.049522	182.20166
107.081459	123.045059
107.087112	191.994812
107.091743	64.367508
109.101265	65.279373
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119.084625	149.820251
121.100716	146.816391
121.104462	61.135185
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131.084869	78.824051
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149.09581	56.897312
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161.130966	609.511353
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295.241577	678.132629
309.221497	227.497467
309.258911	475.869751
319.242004	2838.57251
337.234985	173.078522
337.25293	9442.610352
337.266998	101.915031
338.249329	81.476868
353.210327	511.022247
355.263489	1461.13269
361.216034	53.069084
367.227448	118.06044
421.26651	55.676758
499.316681	117.894257
513.335876	714.911743
514.351501	71.248016
525.333191	64.85331
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607.378113	343.891235
607.416016	48287.816406
625.39093	297.381836
625.426208	26727.882812
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430308
PEPMASS=605.998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_estrone [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C42H60O6/c1-23(31-10-11-33-39-34(22-37(46)42(31,33)4)40(2)17-15-26(43)20-25(40)21-35(39)44)5-14-38(47)48-27-7-9-28-24(19-27)6-8-30-29(28)16-18-41(3)32(30)12-13-36(41)45/h7,9,19,23,25-26,29-35,37,39,43-44,46H,5-6,8,10-18,20-22H2,1-4H3/t23-,25+,26-,29-,30-,31-,32+,33+,34+,35-,37-,39+,40+,41+,42-/m1/s1
INCHIAUX=XDMNSSMMDOTHGZ-JYLVYMKBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430308
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107.084564	225.0
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678.47876	294.631866
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430311
PEPMASS=533.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017430311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430311
SCANS=3281
501.246826	444.417236
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556.321838	30.593672
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430312
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430312
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430312
SCANS=3283
37.00835	358.829651
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100.954292	448.205841
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122.948051	62.559917
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155.070282	2580.252441
164.971329	291.582886
167.034271	144.306473
174.962204	144.19249
183.06636	131.813354
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430313
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430313
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430313
SCANS=3285
43.019047	465.266571
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133.08075	23.874939
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183.080612	3091.978516
183.116943	26.217455
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253.15889	10505.0
253.175842	37.38673
271.170166	1130.800293
END IONS

BEGIN IONS
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PEPMASS=353.845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BHQCQFFYRZLCQQ-KRHHAYMPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430314
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430314
SCANS=3286
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373.27359	23484.917969
391.280792	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430316
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]([H])2C1
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430316
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430321
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430321
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430321
SCANS=3295
306.248138	50.571564
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430323
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BGYGWTHKUACTCS-GCSZKKCCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430323
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430323
SCANS=3297
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430325
SCANS=3300
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430328
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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353.25473	765.259399
353.264343	195.722549
369.25528	250.939087
370.258972	1582.207886
388.266968	586.872192
END IONS

BEGIN IONS
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430329
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485.366974	5240.290039
503.37793	3650.264648
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017430331
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=KHZBKDACOHTMAM-FOCCDREASA-N
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SPECTRUMID=CCMSLIB00017430332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430332
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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703.555481	2453.358887
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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431.310394	116.355453
475.30072	111.581223
545.353027	164.668289
563.360657	571.132996
581.371338	5122.688965
END IONS

BEGIN IONS
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BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430374
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430386
PEPMASS=525.366
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430386
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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235.117264	215.766998
239.040894	629.459534
243.16185	128.484879
245.140121	83.70977
245.146042	134.080002
245.181274	236.119003
247.124649	91.30162
249.139343	204.396759
251.048019	608.046631
253.063644	368.105621
259.093414	111.702599
261.147797	179.179672
263.050659	91.765244
265.073151	649.298889
267.086151	336.00354
277.075745	455.783417
279.09137	300.988617
281.108246	236.866226
287.097626	124.010918
291.0979	607.170593
293.114014	741.313721
303.100586	352.429138
305.118317	2087.186523
307.135071	1902.951538
317.12326	946.628357
319.139648	3167.549316
321.15567	1479.78833
321.245697	145.587692
323.259583	238.752991
331.142517	442.095673
333.15802	2907.009521
335.175171	979.388489
339.259277	217.671051
341.273376	466.255585
343.180817	101.184143
345.16095	291.974335
347.178009	2065.140381
349.193329	402.780609
357.272522	561.855042
359.179108	1036.586548
361.196838	3727.658447
363.225922	97.592491
373.19986	3860.650391
375.214508	2506.490967
387.217834	6373.341797
401.234619	1139.596191
413.236969	281.212311
427.253296	237.434235
465.310181	198.369217
483.320312	18185.796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430406
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430406
SCANS=3405
27.331156	29.0
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32.568687	60.0
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54.035477	78.0
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113.107719	88.0
115.055206	73.0
116.004364	88.0
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116.983032	82.0
121.192848	33.0
124.052078	70.0
131.382751	31.0
134.944122	90.0
134.992264	65.0
134.995697	96.0
135.008041	134.0
135.017838	96.0
135.044998	103.0
135.081696	63.0
136.076599	55.0
144.74118	29.0
151.057159	50.0
152.064133	58.0
152.118881	67.0
153.078522	153.0
153.155014	51.0
154.132187	199.0
217.947815	28.0
358.281189	29.0
368.594299	33.0
403.243896	38.0
517.520264	45.0
639.008301	31.0
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902.930725	31.0
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1060.970337	34.0
1086.670654	31.0
1171.080566	32.0
1175.450439	29.0
1267.536499	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430407
PEPMASS=603.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=TVUMDDGJRMMIQB-CCWBRXRISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430407
SCANS=3406
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517.697571	29.0
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568.243958	69.0
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599.593994	39.0
602.336914	32.0
602.460449	40.0
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603.402649	5392.782715
603.444092	31.0
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604.741516	27.0
620.490479	27.0
641.637268	27.0
656.692749	25.0
717.781616	28.0
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735.322876	34.0
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780.096802	23.0
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832.680847	30.0
841.900513	25.0
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1175.156006	27.0
1191.178223	35.0
1243.609131	31.0
1293.135376	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430408
PEPMASS=517.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6b_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=BUYGSRSZTRLUAX-JVYCTHCYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430408
SCANS=3407
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430411
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430411
SCANS=3411
39.02359	120.974266
43.018272	743.379883
68.996193	77.429321
77.038277	840.11615
79.055038	162.131912
107.049667	2041.775879
111.042786	69.130577
135.044495	777.763062
152.064163	89.876793
153.054962	313.960693
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430412
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430412
SCANS=3412
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164.970642	202.399277
174.968384	223.039444
175.966309	51.918114
183.064072	65.340919
184.06543	67.20002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430414
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430414
SCANS=3415
39.024273	93.748039
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189.091263	77.1772
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197.096085	11053.980469
198.088882	56.791164
201.127029	2663.927246
205.101379	30.553827
207.116974	72.538284
209.09552	778.462524
211.111801	3845.545166
211.121124	38.960709
213.127243	6082.081543
223.110825	196.329468
225.126587	781.108948
226.119156	175.944901
227.143906	137.776291
229.158905	111.536674
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237.123215	37.641014
238.127609	71.663284
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251.143784	109.38002
253.159042	15002.555664
253.178787	35.193161
271.169617	1608.554077
272.1651	47.783138
272.179016	42.835705
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430415
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430415
SCANS=3416
106.087532	75.379608
213.163025	59.134506
242.249496	145.396881
254.196884	57.726669
288.28894	310.466309
290.267914	203.27533
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430417
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430417
SCANS=3418
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42.034077	1245.450073
44.05024	3506.790771
53.038692	4841.92334
55.054722	6544.969727
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69.05722	1142.034058
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231.103745	1270.734375
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233.107422	1743.206787
233.119507	1794.213989
234.127899	19392.865234
236.143509	4735.604004
238.15921	1024.309937
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248.128922	1262.870728
248.143875	10106.074219
250.160019	1875.735352
252.138199	5398.553223
260.143311	1276.123291
266.154572	2993.712158
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275.15564	1437.880615
277.17038	189349.15625
277.191071	6896.755859
295.180603	1924492.0
295.202362	104883.585938
295.228333	2376.750488
295.259674	3006.174072
295.319916	1583.100952
295.345093	2627.812988
295.436096	1160.372314
295.461273	1430.787842
295.580139	1887.390381
295.5979	1071.388306
295.634552	4299.435547
295.647644	7372.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430418
PEPMASS=683.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccnc2ccccc12
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INCHIAUX=NTOGRRKKVBJUCH-AFJVZAKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430418
SCANS=3419
156.077774	49.098469
168.079285	29.14747
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295.181854	359.712982
683.398926	13.945625
683.444519	10129.026367
683.468933	130.116119
683.480896	60.767593
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430419
PEPMASS=611.467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=CYLNDMDCZMSTBM-IVMGQNIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430419
SCANS=3420
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277.19812	1566.456299
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307.246185	28912.683594
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343.267853	6013.228027
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353.252014	139050.71875
353.275635	806.400574
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389.250519	334.529968
389.273041	195798.953125
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389.818207	993.038452
407.25705	241.653519
407.283234	148084.671875
407.307495	2623.470947
407.841309	596.513977
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430425
PEPMASS=477.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430425
SCANS=3427
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271.172363	2417.070557
275.183105	608.909363
275.204285	931.487305
277.197723	1861.153931
279.177765	759.226929
279.214661	384.698975
281.19223	621.479614
285.188629	623.348816
287.202301	309.671387
291.214325	686.105957
293.193176	1769.366211
293.230103	1515.129517
295.20929	2851.709961
297.188171	1038.731567
297.262451	359.902466
299.205719	521.86908
307.210541	360.943146
307.246429	24535.458984
311.205841	1075.799194
313.220673	1085.585449
317.230103	4295.821289
325.22113	345.108521
325.257355	22135.224609
329.250946	312.819092
335.241669	19386.435547
343.267914	3639.861572
353.25235	71541.578125
371.262604	24570.974609
389.272522	14134.129883
423.329224	8379.111328
441.339752	10040.116211
459.348236	1114.26416
477.358032	1850.800415
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430427
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430427
SCANS=3429
37.007862	86.782898
38.015217	115.034279
39.022942	822.850647
41.001209	88.920013
43.0172	10520.493164
43.024471	124.611504
50.014862	459.281677
51.022251	4113.308594
51.026131	68.0
53.002151	498.100677
53.038002	815.523071
55.017086	479.031708
63.022831	665.336121
65.037498	345.777374
65.040512	201.625488
67.017448	160.862885
68.996628	2645.480225
71.929062	156.642822
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77.038147	19690.255859
77.047134	75.079987
78.04493	200.716675
78.047447	147.765793
79.054092	3191.165527
81.033173	448.654266
83.049347	208.345749
83.928871	56.262806
89.039238	241.720245
92.90226	79.528564
93.03476	480.600494
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108.046272	128.445633
111.043495	1284.461548
116.999924	84.520096
134.03569	181.0
135.04335	13025.039062
135.992157	92.231483
137.02272	85.33432
152.061417	196.931015
153.054001	4087.705322
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430429
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=JZKHEPSLZHTIHZ-BIAYHUNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430429
SCANS=3432
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131.083191	119.469299
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147.081512	86.483765
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187.111801	72.414009
187.149063	222.886856
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229.156021	43.196804
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245.162201	65.61747
247.167694	42.838108
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253.163284	178.598587
253.198593	141.451065
257.157074	257.60611
259.169861	53.716259
271.162781	56.72298
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277.200226	133.94957
279.177948	121.988342
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285.187256	38.500309
293.193695	112.486206
293.197723	96.254196
293.230957	48.334339
295.209503	241.413895
307.234497	68.004082
307.24649	1809.445679
311.209442	48.552872
311.239441	86.257187
313.217316	61.745377
317.228638	432.226105
325.257996	1477.160767
327.234924	62.015015
335.231964	76.132706
335.241638	1381.504028
343.262482	173.956696
343.267761	93.526077
343.275513	37.06525
353.252411	3836.893066
371.252197	41.817638
371.262085	1294.775391
389.267273	59.047165
389.272675	940.953674
407.296997	43.841145
425.301178	54.189869
425.312073	149.398224
443.315643	292.204773
461.328827	4483.543457
462.321136	106.286003
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430433
PEPMASS=479.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-23,26,29-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23+,26+,27+,28-/m1/s1
INCHIAUX=KACDBRCUSNMTPP-WTPGFGHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430433
SCANS=3437
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371.263641	2708.874023
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425.302948	285.0
443.318115	447.903656
461.327728	10181.959961
462.340118	172.883453
480.278778	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430435
PEPMASS=491.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C
INCHI=InChI=1S/C30H50O5/c1-7-25(17(2)3)35-27(34)11-8-18(4)21-9-10-22-28-23(16-26(33)30(21,22)6)29(5)13-12-20(31)14-19(29)15-24(28)32/h17-25,28,31-32H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23+,24+,25?,28+,29+,30-/m1/s1
INCHIAUX=WDPUNGGWZAMMON-HGWOSHDSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430435
SCANS=3439
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383.133606	33.0
386.382996	23.0
387.25827	290.0
387.271088	190.0
405.261139	102.0
421.166718	24.0
421.314545	50.0
433.524231	23.0
439.324249	66.0
442.948578	29.0
459.303741	48.0
474.368256	73.0
474.548767	31.0
475.338776	59.55682
491.9841	32.0
572.993347	23.0
573.205933	46.0
584.813049	27.0
632.770569	23.0
654.535583	23.0
750.703064	29.0
769.319885	27.0
780.073059	31.0
815.716064	29.0
841.600647	27.0
972.580811	29.0
994.167053	48.0
1043.222168	25.0
1075.077026	26.0
1112.242554	32.0
1140.137207	24.0
1156.388794	54.0
1266.900146	27.0
1268.421143	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430436
PEPMASS=533.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H56O5/c1-6-8-10-24(11-9-7-2)38-30(37)15-12-21(3)25-13-14-26-31-27(20-29(36)33(25,26)5)32(4)17-16-23(34)18-22(32)19-28(31)35/h21-28,31,34-35H,6-20H2,1-5H3/t21-,22+,23-,25-,26+,27+,28+,31+,32+,33-/m1/s1
INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430436
SCANS=3440
107.084785	130.911682
109.099312	82.722786
145.096527	126.756317
147.114929	249.040192
159.113708	224.44223
161.133057	216.400558
163.148361	65.425735
183.11499	98.980537
185.135834	186.046509
191.107162	120.452423
197.131149	412.761749
199.147675	270.433167
201.131271	82.466118
201.16124	114.141678
201.170013	86.506493
211.148621	316.194336
213.166824	600.847046
215.141373	170.283356
217.160431	62.317593
225.167206	319.64743
231.141312	86.080757
231.174225	187.039398
243.138962	670.944885
245.156464	181.722076
253.158279	93.337425
253.164459	124.567413
257.194366	71.068451
259.171204	62.060921
271.176422	89.162216
273.190918	37.587959
285.187988	105.344986
293.195221	314.689484
293.232086	184.884293
299.203918	82.128693
307.246674	1989.665527
317.234222	109.102814
325.24231	35.682407
325.2565	1746.703369
335.241974	1351.376221
343.265594	426.301758
353.25238	6336.516602
371.261932	3314.80957
389.273743	3403.443848
407.286011	561.575745
532.388977	285.514038
533.42749	46.635181
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430437
PEPMASS=505.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C31H52O5/c1-6-7-8-9-20(3)36-28(35)13-10-19(2)23-11-12-24-29-25(18-27(34)31(23,24)5)30(4)15-14-22(32)16-21(30)17-26(29)33/h19-26,29,32-33H,6-18H2,1-5H3/t19-,20?,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
INCHIAUX=XUHIURXLCKAUEG-XJESKGDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430437
SCANS=3441
79.053642	397.043365
81.069443	1151.28833
85.064529	970.500061
91.054375	871.147644
93.070107	1343.973389
95.08593	2427.159912
99.043877	628.196655
101.059731	1446.029419
105.069359	2893.549561
107.084824	2548.807617
109.063423	518.990723
109.100525	2982.736572
111.080009	669.466797
113.059135	1980.459961
117.069435	862.795288
119.084587	3190.379395
121.100021	2727.529297
123.079887	579.874817
123.116234	1004.519653
128.061295	412.517853
129.069244	726.624878
131.084106	3165.018799
133.099884	3783.362549
135.115921	2339.983154
137.096115	549.00238
141.068375	766.170471
143.084595	3474.030273
145.099777	7140.305664
147.11586	5815.570801
149.094986	841.726685
149.130768	2554.871582
151.110199	822.101807
155.084702	1454.747559
157.099869	4613.915527
159.079468	435.986816
159.115524	7310.41748
161.095718	613.879639
161.131577	5687.811035
163.110519	2130.752441
163.147491	1776.070435
165.089569	382.607758
165.127747	653.998779
167.103287	437.653198
169.100159	2438.99707
171.116089	3200.52417
173.094406	503.196198
173.131912	2472.750488
175.073883	657.179321
175.111481	1234.883179
175.147171	1169.735596
177.090088	484.094452
177.127106	410.149902
179.106155	463.851135
181.101013	579.395874
181.12088	439.810974
183.11676	3412.777344
185.13205	4929.131348
187.111511	1205.252808
187.147354	2328.251465
189.092224	386.167328
189.126678	922.843506
191.106247	2266.04126
191.14325	407.922272
193.122086	1471.569702
195.117813	983.367676
197.132507	12682.099609
199.148209	6456.006348
201.126587	926.571838
201.164612	1974.112793
203.106857	806.435486
203.142944	1088.987915
205.12236	2817.01123
207.138275	744.774048
209.133575	1419.963013
211.148407	6090.428711
213.128571	665.232117
213.164673	17758.076172
215.143921	3046.364258
217.161392	568.852539
219.13887	1096.015015
221.134583	625.712463
223.148148	1618.196655
225.128708	1941.934082
225.164658	5326.647949
227.144775	3210.21582
227.180939	823.840149
229.123657	546.221619
229.16008	1707.354004
229.182068	878.836487
231.139862	1180.922852
231.175903	5818.709473
233.154663	545.682251
235.149033	1594.155884
237.166	1709.536621
239.144318	683.561523
239.180786	4940.396484
241.161575	2000.12146
241.19722	1980.732422
243.139984	14947.231445
243.177048	547.835144
245.155884	4526.773926
247.149796	429.500946
249.166199	663.176758
251.181595	1657.313354
253.160797	2750.692627
253.19783	1727.701294
255.176071	1132.318237
255.212708	754.826477
257.156586	3628.571777
257.193573	1681.914551
259.172089	1575.681519
259.208191	697.673218
261.151367	565.282349
261.167236	952.118958
263.183289	473.387085
265.197815	909.131042
267.176941	768.508972
269.194885	477.5383
271.172333	3540.837158
275.181946	614.593384
275.201996	462.968048
277.197998	2569.868164
279.177948	1119.182495
279.213074	583.930603
281.193115	871.942627
285.188263	818.288452
291.21402	675.371948
293.193604	2635.096436
293.230408	1775.399048
295.209595	4061.71582
297.188934	1378.463745
297.260406	538.568054
299.203186	750.270203
307.246094	36394.261719
311.204803	1799.292236
311.241913	816.698792
313.219086	1051.380371
317.230652	5704.853516
325.256897	33146.007812
335.241364	28225.666016
343.2677	5872.645508
353.252228	111338.164062
353.274597	1252.984985
371.262665	39766.015625
389.27298	28568.701172
407.281616	1387.769531
451.359833	9256.235352
469.370209	12197.652344
487.380981	1062.135254
505.389771	2907.72168
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430440
PEPMASS=519.405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=JEKASLITBVKULJ-UIUOBIPZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430440
SCANS=3445
81.073235	100.0
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107.083176	65.0
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117.071426	79.0
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129.066299	80.0
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133.098969	77.0
143.084854	52.0
147.114304	340.0
147.122192	78.0
151.108978	51.0
157.099426	69.0
157.126633	81.0
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161.131165	231.309097
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168.090271	78.0
173.1306	171.0
175.142242	75.0
185.13031	200.0
185.135605	183.0
187.115906	86.0
187.1483	67.0
189.093018	65.0
197.132706	307.0
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213.166092	500.592743
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235.147125	198.0
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312.201019	50.0
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317.225189	109.984535
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323.24411	246.347824
325.256439	1317.935669
335.241272	898.864685
335.263367	69.0
343.264801	331.536316
351.231415	104.0
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353.251984	5299.37207
353.270233	79.0
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369.272003	115.0
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387.252563	135.435165
387.259644	82.564827
389.273804	2334.244629
390.257874	62.0
405.261139	96.0
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407.285065	211.0
465.375305	66.0
484.378357	69.0
503.35437	73.0
503.367645	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430441
PEPMASS=545.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-deccen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OQKGFXYQLIKBOE-ASHZTPJXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430441
SCANS=3446
95.085121	110.454857
105.069267	188.437393
121.128128	33.396622
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155.089218	79.834595
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165.123093	50.867794
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179.105316	51.991844
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197.132721	519.83905
211.151215	280.470001
213.164124	951.692627
215.142441	185.88353
227.145035	288.90799
231.171066	229.556076
239.180008	127.710541
253.197006	272.96579
259.16629	131.131638
277.196136	163.653824
293.23053	235.817139
307.246674	2359.261475
317.232391	177.198029
325.222748	71.008156
325.257507	1447.466064
335.241669	1630.29187
343.269562	485.300659
353.252319	8108.749512
371.262512	3244.979492
389.273499	6443.481934
407.282745	1920.777466
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430442
PEPMASS=547.435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-23(3)39-31(38)16-13-22(2)26-14-15-27-32-28(21-30(37)34(26,27)5)33(4)18-17-25(35)19-24(33)20-29(32)36/h22-29,32,35-36H,6-21H2,1-5H3/t22-,23?,24+,25-,26-,27+,28+,29+,32+,33+,34-/m1/s1
INCHIAUX=OKCSFBSGXTYRRZ-JPESIHSISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430442
SCANS=3447
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336.240326	126.838699
343.26828	507.274994
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353.252136	10083.086914
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511.418518	68.96154
546.400879	320.297882
547.357788	94.0
547.391296	223.597015
547.448669	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430443
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430443
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407.284851	4302.462402
521.436157	7494.560547
539.446289	11747.993164
557.457886	1710.06897
575.467041	5799.025391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430448
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430448
SCANS=3454
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389.251495	100.447113
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407.282654	1992.463745
455.354645	195.843552
473.332642	114.636436
491.368713	194.065659
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430449
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JRMJOGLPYQVIBD-GOYWZWCBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430449
SCANS=3455
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430451
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430451
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385.277039	598.393677
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430452
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LGWDBNNCYKGKFM-HZONSVGTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430452
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954.792175	23.0
1027.656372	23.0
1044.035034	21.0
1086.126953	21.0
1299.076294	22.0
END IONS

BEGIN IONS
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385.27832	21867.248047
389.273926	10964.444336
403.287903	2605.320068
421.29834	2969.927734
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017430457
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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463.337738	165.104706
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END IONS

BEGIN IONS
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478.355133	203539.53125
478.38205	1734.398926
478.933777	460.950348
478.959534	1052.462891
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430468
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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685.880798	31.0
699.843018	32.0
744.854065	30.0
774.56604	27.0
794.118042	27.0
813.736389	26.0
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850.793518	26.0
861.338806	32.0
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875.241394	26.0
898.133301	27.0
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1049.448853	34.0
1067.713989	25.0
1073.644531	24.0
1098.750366	31.0
1105.071289	26.0
1147.474976	28.0
1230.028809	29.0
1247.889282	24.0
1277.323364	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430477
PEPMASS=465.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FADRUDGCUMOSAD-IMLYGNJHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430477
SCANS=3489
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269.193329	344.525909
271.172241	2846.318604
275.181732	398.136963
277.197357	2531.073975
279.179047	813.735352
285.189331	933.123413
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293.193054	2421.048828
293.22821	1351.046265
295.209259	2959.725098
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299.203766	825.162964
307.245819	28426.908203
311.204987	1183.974487
313.220123	728.43927
317.230499	3922.314941
325.25705	25521.146484
335.241211	21150.033203
343.26712	4144.210938
353.251923	79059.3125
353.274445	706.047241
371.262115	26522.863281
389.27243	17799.667969
411.293579	3116.460693
429.303314	5811.94873
447.313202	5282.496582
465.323669	756.169556
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430479
PEPMASS=451.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=WFSMMEZFGMSEMB-XROMFQGDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430479
SCANS=3492
99.042969	149.23735
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185.13295	85.585693
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371.263062	241.441757
415.288269	91.32605
433.297211	333.834198
451.311157	37.922665
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430482
PEPMASS=583.384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=IEBDKKIXBKDUHV-MIODWPRXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430482
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430482
SCANS=3495
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311.204956	399.84024
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415.288513	2867.669678
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583.358215	132.170013
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430485
PEPMASS=534.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=AEPMDGQSTWJRFV-DUQYHWRSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430485
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536.307434	70.864975
870.901611	12.497898
END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=AEPMDGQSTWJRFV-DUQYHWRSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430487
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430508
SCANS=3530
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168.05748	91.473923
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169.077072	212.242752
169.099625	501.022034
171.079681	2438.8125
173.095306	1813.066162
175.076202	115.168602
177.068878	141.555939
178.076904	514.447876
179.085526	1801.765015
181.063385	1661.544434
181.101212	124.105949
183.079895	5277.625
183.114075	52.414917
185.096222	2175.997559
187.114563	93.235039
193.074448	53.235039
193.101135	508.733917
194.070694	333.40329
195.080185	811.010864
197.096283	11788.550781
197.106262	48.565655
197.112686	61.121593
197.131561	72.0
198.092789	189.094559
201.127487	2846.316895
209.096954	1193.900024
211.112152	3417.808105
211.121567	83.526802
213.127762	6173.867188
224.12793	101.977325
225.129013	738.119873
229.120209	59.792542
238.136826	457.137543
251.143311	179.77092
253.16124	14749.958984
271.172089	1790.033691
271.204498	47.679096
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430509
PEPMASS=317.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430509
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430509
SCANS=3531
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693.335205	22.0
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783.032715	24.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430510
PEPMASS=351.834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430510
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430510
SCANS=3533
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353.252106	2675.492676
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430511
PEPMASS=407.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430511
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430511
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343.268341	3281.408203
353.252625	51764.574219
371.262848	17680.402344
389.272919	6538.860352
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430513
PEPMASS=393.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
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INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430513
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97.064232	639.802002
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99.080452	7281.344238
105.069595	6570.666016
107.049042	235.544052
107.085052	6188.425781
109.064232	349.213165
109.100883	4353.463867
111.079613	624.648682
113.0961	569.60199
115.053383	413.896942
117.068649	2615.068604
119.084564	5365.677246
121.064392	476.957458
121.100441	3294.016846
123.078529	301.55307
123.11647	1539.15918
125.094917	1291.671143
127.054245	263.574646
127.112	373.523376
128.062729	505.906403
129.069382	2550.216553
130.078491	275.511902
131.084335	5771.051758
133.062561	285.147339
133.100082	5360.632324
135.115829	3529.920166
137.095718	465.459991
137.13176	525.843933
139.110413	925.807739
141.068848	664.176086
141.126389	272.034271
143.084488	5177.220215
144.088715	221.82283
144.091324	198.62236
145.100006	7355.211914
147.079544	722.557495
147.115753	3583.303711
149.094452	360.975403
149.131378	4538.020508
151.109604	587.531006
153.124863	340.597595
155.083572	1454.012695
157.100189	6147.176758
159.079208	420.408051
159.116043	6438.661133
161.095261	564.234131
161.131256	2229.753174
163.111908	931.541138
163.147354	516.83551
165.127121	296.0513
167.084	274.039307
167.14238	743.450073
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171.116196	6271.119629
171.137283	251.884155
173.09404	412.590149
173.131927	3630.60376
175.111191	541.674744
175.147873	1124.373779
177.126999	716.633545
179.142273	236.666428
181.100174	362.616089
183.116394	1756.483765
185.132172	4147.123047
187.148636	2113.641846
189.128052	396.076996
191.143372	1090.067505
193.157669	266.558594
195.116745	629.047485
197.133087	6566.659668
199.149277	3458.588135
201.128281	692.052795
201.164108	1307.158813
203.14415	1200.03894
203.181808	308.741028
205.159927	211.891724
209.131866	441.966614
211.149048	3666.5979
213.16481	39061.335938
215.144836	1497.32312
217.160049	790.55896
217.196747	314.816193
219.176437	200.412186
221.154846	880.680847
223.149063	1025.805786
225.165207	2948.553467
227.180695	2090.290283
229.160324	2088.570068
229.195572	832.684753
231.176239	18895.927734
235.206192	233.103714
237.164307	1256.331543
239.181046	5720.529785
241.158737	193.463074
241.197449	10573.917969
243.176529	1412.50415
245.192001	1237.959961
247.171539	197.01825
251.181763	1561.681519
252.190506	291.306091
253.198196	3585.856934
255.177032	425.637756
255.212341	705.231018
257.193268	3788.679932
259.209015	4367.861328
261.188416	196.995651
265.198486	958.349792
267.211884	473.077423
269.192993	533.482849
271.208954	1403.599854
273.226288	194.536179
275.203735	2073.076904
277.221771	287.460449
279.21402	835.169861
281.230133	337.75589
283.208801	858.076721
285.223083	783.300232
287.204437	217.769928
295.245392	712.217773
297.225372	1339.105103
297.26236	300.265167
299.23877	391.481445
299.243439	276.609833
303.238464	214.900711
311.239868	214.688293
311.279999	255.12149
313.256744	430.893219
315.272369	342.088776
321.262665	5710.455078
329.287292	413.797668
339.273407	27714.951172
357.28418	32392.121094
375.295074	8657.086914
393.305328	2533.579102
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430514
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430514
SCANS=3537
22.088566	24.0
26.214703	29.0
28.403084	25.0
31.839268	25.0
44.820789	21.0
95.821404	29.0
104.738747	24.0
112.937729	21.0
117.958084	44.0
135.117935	61.0
157.09819	88.0
162.136673	55.0
176.163574	77.0
180.326218	21.0
213.589966	23.0
265.705902	32.0
272.258026	54.0
284.403961	21.0
284.928345	23.0
284.966675	26.0
289.273438	78.0
289.298615	30.0
309.039642	24.0
327.527496	31.0
351.6698	22.0
453.700684	27.0
473.966492	22.0
512.620544	21.0
526.086365	27.0
627.504883	21.0
662.366699	23.0
664.287842	38.0
724.806152	26.0
793.653748	26.0
810.38208	26.0
811.694275	22.0
872.715393	24.0
878.127625	27.0
879.660278	20.0
927.935913	21.0
1009.983032	33.0
1067.504395	29.0
1129.561279	22.0
1191.354248	35.0
1195.079346	21.0
1208.589722	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430516
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430516
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430516
SCANS=3539
41.037582	928.507751
44.049278	613.346924
53.038368	365.573944
55.054356	704.171753
66.045845	349.967377
67.053535	2915.998047
68.048645	910.464172
70.064041	433.745239
70.065208	471.253632
77.03804	3402.01709
79.053619	11365.880859
80.049118	3607.071045
81.057083	531.818481
81.069534	17307.648438
82.064453	6088.806152
84.080742	698.874695
91.054916	3353.606689
93.05648	429.920776
93.069656	1450.449707
94.064598	2517.646484
95.085457	1286.24292
96.081047	1967.876953
101.039017	153.398651
103.053688	501.644226
105.069481	1944.242432
106.063965	992.059326
107.073227	543.041687
107.084908	981.678284
108.080399	4932.510254
109.063271	193.632172
109.087326	633.274963
109.100647	711.764404
110.095909	4550.874512
115.053886	1639.422241
117.068138	288.668945
118.064537	466.111511
119.072258	259.289886
120.080521	804.27887
121.087318	308.88324
122.095444	2107.055176
124.109695	1491.332886
127.052391	198.019424
127.055321	170.555267
128.047531	3212.601562
129.068253	252.417679
130.064148	24398.925781
130.077759	155.794815
131.071289	451.943878
132.079742	2002.672485
134.095764	4893.242188
136.11113	3920.00708
137.118149	259.328186
138.127487	1369.975708
139.052917	342.90094
140.048401	232.233505
142.063889	8591.364258
145.083817	268.634674
148.110809	216.733948
154.064133	6496.080078
156.042664	1346.032593
156.07962	9212.78418
158.059067	1448.592773
159.066925	3375.318848
165.068695	249.155731
166.063751	2169.725586
166.121445	4132.560059
167.072144	5003.98877
168.06366	330.137024
168.079941	12338.518555
169.075699	2141.267334
170.059662	772.30011
172.075058	3196.515381
174.090652	350.387604
180.080109	4044.340332
181.075714	1649.194824
182.0952	922.719116
183.06665	288.248779
183.091888	1145.432983
184.074722	2233.481934
184.095032	216.298294
184.112503	191.58049
185.107529	164.618546
186.091644	481.542206
192.079697	1133.756226
193.08812	887.859314
194.095856	2318.766357
195.084137	156.98671
195.092117	669.265869
196.112183	2972.789795
198.089188	157.185135
204.08139	1449.738037
206.082565	195.303848
206.096878	1571.840942
207.091125	402.171967
208.113022	2036.606934
210.09256	322.841187
210.12822	424.374969
212.105804	158.686646
214.122482	304.207092
217.088669	395.36087
218.097946	1816.919067
219.094193	451.730591
220.112457	1396.765991
221.107758	2062.511475
223.123901	3006.159424
224.143799	562.027527
231.105743	613.86969
232.11409	683.557251
233.108658	297.408813
233.120972	425.596222
234.1297	3726.493164
236.144058	1113.947144
237.147079	274.421509
244.111786	150.126801
246.12886	765.93634
247.123215	281.132507
247.133179	194.990601
248.129837	158.533005
248.146408	1511.517944
249.140396	694.368103
250.161652	360.654388
252.138397	1283.987061
253.143585	181.245483
265.172607	195.343735
266.155884	684.267578
266.182251	188.5112
267.189117	724.896423
277.173462	35181.257812
295.165283	356.600342
295.185211	281857.21875
295.206268	10162.680664
295.638672	713.627869
295.660461	681.430359
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430518
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430518
SCANS=3541
37.006355	154.544952
39.022743	928.544006
43.017319	11819.693359
43.024689	69.757599
50.014156	418.51767
51.022285	3413.220459
53.001106	368.076263
53.038059	806.90979
55.016537	419.707336
55.018353	161.339127
55.052578	91.428391
63.022373	546.575317
65.038071	677.373596
67.989655	123.348412
68.933212	111.750771
68.996536	3493.993164
77.038055	20824.214844
77.044624	63.451954
78.045837	385.325745
79.01767	113.598267
79.05397	2977.545898
79.064629	48.371975
80.048134	105.87043
81.033432	576.701782
81.068939	71.833847
83.049026	246.778061
89.03772	270.067108
93.033951	681.445374
93.038239	88.405457
96.05542	79.554871
105.03376	179.23558
107.037941	51.019836
107.050217	30351.398438
107.05442	91.381752
110.084991	64.518288
111.044754	1171.33606
123.056442	75.046494
124.085876	129.68071
134.006226	87.747681
135.044815	12588.68457
137.025116	126.946678
152.016754	120.687538
153.054962	3904.93457
153.140717	135.49472
154.134796	72.684441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430520
PEPMASS=183.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430520
SCANS=3544
37.006744	375.696259
38.014973	199.283325
39.022449	4099.871094
41.038029	3194.765869
50.014618	1946.57959
51.022324	7986.139648
51.031281	121.110001
51.993099	59.406044
52.02457	75.361252
52.030075	8033.89209
53.00103	631.080811
53.011448	74.450836
55.017651	2028.353882
55.05344	64.599792
63.021343	170.160614
64.027748	154.426453
65.038277	16232.369141
66.045738	264.196655
67.053566	6004.54834
67.058754	56.050625
67.988792	161.421677
68.024582	633.320618
76.978615	89.549164
77.012428	86.58786
77.027748	269.808105
77.038086	80891.359375
77.048683	175.793533
77.343658	36.137291
78.048119	68.170418
79.017853	2250.394531
79.054062	255.409882
80.025429	6202.930176
81.033356	1493.510864
81.070198	134.862701
82.041611	344.110657
83.012268	79.134377
83.060143	178.381668
84.959007	322.409943
85.959511	54.994167
91.055252	69.680626
92.025917	155.371796
93.034004	5601.63623
94.041	820.288635
95.013062	75.862709
95.038986	102.988503
95.049545	78261.1875
95.73735	25.0
96.02037	730.743713
97.029137	14010.09668
100.954025	220.507294
102.971443	384.205231
103.972412	67.271667
105.034172	362.52655
105.045876	300.389191
107.014275	1911.026855
108.021851	1431.027954
110.03756	1852.03833
111.048531	207.113968
112.052597	181.868546
120.951881	119.689377
121.031975	326.193756
121.040565	693.220032
122.0355	167.87532
123.044952	18592.367188
124.054794	62.134377
125.024078	18390.492188
128.960907	226.429367
137.034348	54.952293
139.038895	807.864502
140.047043	29905.199219
146.95993	302.34375
147.955994	78.089584
149.020691	85.907501
153.036911	71.447914
153.054367	178.776047
154.06282	380.003479
155.069809	847.665833
174.966675	107.752708
181.049377	131.683548
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430521
PEPMASS=234.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430521
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430521
SCANS=3545
53.037987	64.220116
77.035767	99.108482
77.03849	932.233398
105.034431	2904.298096
105.040764	53.879677
105.070679	54.404877
123.093758	27.608582
162.090454	75.965134
190.082748	94.481476
190.087067	383.81311
218.091461	22.426672
234.119675	23.530209
234.126205	40.58057
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430523
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430523
SCANS=3547
37.006584	67.004288
41.038452	138.040237
43.017612	666.840088
43.022026	110.547279
51.022457	53.884846
53.037792	179.349976
55.017246	275.823334
55.053806	95.306839
65.03878	75.104546
67.05381	1297.341797
67.058624	100.205284
69.068558	180.53067
71.048721	1272.43103
74.01445	57.434547
75.022133	99.309898
77.038055	3153.696289
79.053726	4017.700684
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253.160126	20402.023438
271.158447	62.031128
271.171021	2088.942383
271.192932	51.418839
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430524
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430524
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SCANS=3549
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257.191284	258.520569
289.220215	291.77829
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430526
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430526
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220.111954	916.662476
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221.121399	260.823639
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223.121918	2635.85083
224.144989	367.436005
230.096924	179.564865
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233.119217	342.419312
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235.123337	2187.985107
236.144028	804.233948
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246.128418	957.108398
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248.132584	154.425827
248.143646	1827.592407
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295.160309	154.178574
295.184662	163183.59375
295.205994	4010.794678
295.640137	238.777573
295.65976	688.860046
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430527
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430527
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1177.96875	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430528
PEPMASS=527.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IWXTTZMLPBKOBF-IQHXWUJGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430528
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1165.22998	24.0
1251.708984	32.0
1279.226196	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430529
PEPMASS=597.487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=XETQTBZRUXASJJ-GNJSDFAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430529
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430529
SCANS=3554
121.102493	70.701233
397.27713	38.352417
415.226196	52.541973
415.281281	14357.438477
415.299316	94.170677
619.298584	23.341291
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619.349426	41.835926
619.419128	112.778488
619.436829	189.121902
619.469177	45784.492188
619.898376	16.585926
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430535
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430535
SCANS=3562
37.011009	96.088516
39.025078	371.977448
41.003002	99.448524
41.039104	73.778717
43.018353	15851.075195
43.025795	82.790649
43.67765	36.977871
50.01543	813.104614
51.023693	4506.88623
51.027859	71.442566
53.002445	516.436584
53.039051	1004.968628
55.017597	795.127258
55.054276	125.315758
58.065235	89.171059
63.006222	92.464691
63.021908	593.296997
65.039146	790.51178
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68.997253	3551.428711
76.987282	36.392342
77.038506	26152.625
77.474586	40.651913
77.758797	28.629786
78.031662	40.994034
78.039757	293.541168
78.047211	183.843414
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81.034431	358.848145
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92.02449	69.110641
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92.89859	65.4366
93.032974	561.473816
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106.043221	51.579567
107.049156	33098.390625
111.044487	1371.245361
111.058647	71.849335
135.04393	16948.982422
153.054108	4695.125488
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430536
PEPMASS=428.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=RAQAUSGTONVXCM-VLIIMAHDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430536
SCANS=3563
55.018093	94.480301
55.054535	68.593231
65.040375	72.634644
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73.031258	87.245171
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81.068993	124.148994
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85.06353	165.067108
91.05468	247.508987
93.069382	595.987061
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101.061325	85.168411
105.06971	105.414429
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107.085327	827.259216
109.100761	672.539673
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115.074654	87.615479
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121.099998	245.058243
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133.101624	470.841827
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137.096558	147.775879
141.067657	56.795124
141.090057	95.631088
143.085144	226.203964
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147.116898	705.446655
147.123505	87.678085
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149.132736	691.65863
153.088196	90.886993
155.083466	78.334068
157.100296	395.885254
159.117355	862.466614
161.095947	73.998871
161.131775	871.711365
163.111603	147.743591
163.147415	497.664185
169.099884	172.802338
169.122803	107.386696
171.114243	93.885231
173.131897	408.882935
175.112167	185.368973
175.14769	506.670929
177.125381	389.786407
177.163193	172.24086
181.122498	156.42836
183.114288	128.206207
185.132996	393.569519
187.148071	380.301422
189.125946	142.132965
189.164429	473.971924
191.142441	209.557846
193.120743	211.76387
195.138367	273.118317
196.122681	117.009544
199.148407	346.116089
201.161438	723.872803
203.142761	239.367447
203.179794	350.147491
203.184158	106.958984
205.158295	119.570236
209.152039	171.338501
211.148514	593.214417
213.163147	500.777374
213.166367	184.966385
215.1436	96.650856
215.17926	1093.395142
217.160782	140.365021
217.195145	108.853767
221.151825	364.762268
223.170258	122.455963
225.163269	507.06897
227.177612	431.491058
229.156433	600.764221
229.160919	195.03688
229.195175	374.516724
231.172791	147.781891
235.168503	193.452408
237.163452	83.340919
239.162216	91.112991
239.179749	289.436127
241.195038	124.055428
243.174072	342.077301
243.210098	212.723022
245.191269	69.273102
247.170578	233.102341
249.181793	68.51358
251.180481	62.124069
254.196762	77.271843
255.210205	148.599747
257.190857	144.951309
257.227081	120.215218
261.179779	78.319931
261.184021	186.922409
263.198273	126.923676
265.196869	69.478416
275.199249	164.616257
279.194153	78.915741
279.209808	109.336868
293.210266	292.850952
295.240356	276.371338
297.221161	188.46933
297.257782	315.92807
307.222137	121.993607
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313.252411	175.190216
313.259796	69.485535
319.224609	471.764526
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333.241364	476.565308
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357.277557	1874.580322
411.323914	569.717896
429.335876	8698.03418
429.359131	50.418095
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430537
PEPMASS=409.907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_1,2-butanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=RAQAUSGTONVXCM-VLIIMAHDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430537
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430537
SCANS=3564
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429.335876	8698.03418
429.359131	50.418095
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430539
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430539
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430541
PEPMASS=454.383
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HMAVBWOUXNVPAJ-NUCKJKKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430541
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430541
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455.387665	14416.839844
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430544
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430546
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430546
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427.356293	1703.889526
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430547
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430547
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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461.935547	1032.9552
479.352112	6383.196777
514.389648	1100.680664
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430553
PEPMASS=407.315
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017430553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430553
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430555
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00017430555
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901.848755	30.0
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1269.181519	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430557
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430557
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430560
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430562
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767.583252	3190.833984
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430565
PEPMASS=518.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430565
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430565
SCANS=3598
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518.319519	27.0
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602.175903	33.0
614.741394	45.0
641.375732	33.0
959.97229	34.0
982.031677	30.0
1158.469971	31.0
1165.725098	35.0
1289.593872	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430566
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430566
SCANS=3599
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143.084549	115.639732
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265.155945	49.017654
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285.130219	62.982616
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309.256989	68.144653
319.238312	418.164673
319.244507	117.157097
321.257355	1011.461853
323.235809	55.348526
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337.159576	80.085701
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355.264404	173.291534
357.27594	228.625031
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447.282898	86.528908
465.302002	220.287079
483.312897	1096.771851
501.32135	5926.548828
501.36203	53.682247
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430568
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430568
SCANS=3601
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483.309631	321.733978
501.321014	8736.227539
519.330322	711.532715
537.335022	40.36972
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430570
PEPMASS=427.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430570
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1193.205688	20.0
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1253.9021	21.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430572
PEPMASS=464.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=UZNWKOFIVOWMHH-YCHOJBIXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430572
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430572
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430581
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SPECTRUMID=CCMSLIB00017430581
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SCANS=3618
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430582
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430582
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339.267426	3809.047119
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415.320648	3711.643799
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430584
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OSVYQXUNCDBBBR-DIENXTIDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430584
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430584
SCANS=3621
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339.269653	209.491058
357.276062	412.070404
415.319733	518.599304
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430586
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=ODRQWZAVWNOCLV-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430586
SCANS=3623
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430588
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SPECTRUMID=CCMSLIB00017430588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430588
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430591
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430594
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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481.32489	85.0
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517.317627	847.585144
517.334106	273.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430613
PEPMASS=517.315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=KLYDYMXEGIGUBW-ARFZLCBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430613
SCANS=3657
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481.32489	85.0
499.305328	1428.752808
517.317627	847.585144
517.334106	273.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430614
PEPMASS=446.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_p-cresol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
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INCHIAUX=FTGRNCWTTVYZKI-WAEPSLEGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430614
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SCANS=3659
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430617
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430617
SCANS=3663
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1236.400146	27.0
1236.57019	24.0
1266.184937	33.0
1298.751587	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430618
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430618
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430618
SCANS=3664
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118.965523	136.352951
121.028755	166.917664
121.038567	720.297302
122.949081	84.377991
123.044075	18372.677734
123.056763	26.222281
124.05336	73.558632
125.023338	18617.679688
127.07608	70.26931
130.975204	164.739151
137.023361	101.829033
138.032394	52.071838
139.038528	674.829346
140.046844	30645.087891
146.959595	391.115356
153.053619	183.403351
154.061798	580.832153
164.971649	116.956291
167.033173	75.462173
174.963608	96.701401
181.050491	104.620468
182.062897	102.398018
183.065857	71.584747
183.091553	56.611481
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430620
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430620
SCANS=3667
39.022999	92.249008
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51.023201	50.450542
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81.069908	4315.104004
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103.048309	80.754822
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169.074234	290.518341
169.10051	407.956787
171.080399	3309.743652
172.080902	196.663589
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173.095413	1825.825439
174.106049	43.536083
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177.067398	150.489227
178.077011	544.355896
179.084641	1420.792725
181.065033	1257.512817
181.102402	155.89563
182.063126	68.045723
182.106155	56.171211
183.080368	4756.55957
185.095886	2642.163818
185.131851	46.09203
187.112625	289.891785
191.085052	81.140251
193.101578	334.964874
194.074814	131.43541
195.078659	546.28833
195.085587	49.986362
197.083099	62.557049
197.09584	12234.219727
201.127411	2937.193359
205.101959	80.612038
208.08493	77.863518
209.093887	764.390137
209.09935	152.173233
211.111374	4716.327148
213.117371	84.325996
213.126907	7743.916992
223.109085	289.184937
223.114319	190.247559
225.127274	835.51593
225.93277	47.256855
227.140732	115.268761
238.134598	378.310608
243.17131	86.332382
251.144073	142.78302
253.158539	19226.480469
254.169724	147.141571
271.169403	2207.288086
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430621
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430621
SCANS=3668
39.02359	305.329742
42.034756	236.499908
43.028244	122.412064
43.030205	212.00351
44.050571	340.013062
55.017731	90.425659
56.049301	54.425659
57.045387	358.045837
57.057804	180.732208
59.012714	79.547325
68.997963	76.027016
69.033356	269.695923
69.04464	1906.044189
70.065628	668.719604
71.012634	95.331009
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83.011719	96.364822
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85.029869	58.831097
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87.091606	753.89447
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113.022972	891.309448
114.103653	325.882416
126.029709	107.26355
142.133636	5727.056152
143.03392	1335.894409
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430627
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430627
SCANS=3676
39.02314	516.863586
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217.089447	758.188538
218.097214	2012.05896
219.093002	442.212402
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220.102448	486.140411
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221.108124	3316.578613
222.128433	1341.55957
223.123291	4928.971191
224.143906	1033.078979
230.097244	437.300415
231.10379	380.155762
232.111893	1743.688721
233.106827	370.937805
233.119217	649.18634
234.127396	7251.1875
236.143661	1632.962646
238.160706	411.198212
246.127182	1238.410522
247.123383	805.79895
247.130493	470.276062
248.128998	482.72467
248.142776	2376.094971
249.140213	1339.028076
250.158127	826.446472
252.138443	2204.150879
265.171539	367.60379
266.153687	1193.457275
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277.170013	57603.910156
295.180511	562716.1875
295.201752	22689.783203
295.634827	1334.223267
295.657593	411.502289
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430628
PEPMASS=555.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=QHTJNQZKYPMALD-DMBQQVATSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430628
SCANS=3677
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337.311462	9154.405273
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373.281921	1519.792847
374.293091	74.192284
483.273285	200.682709
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502.305756	75.253166
519.273499	85.595261
519.302002	3558.097168
537.316223	1408.260498
555.331787	252.028
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430630
PEPMASS=461.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 12a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H44O5/c1-18(6-11-26(32)33-15-5-4-14-29)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h4-5,18-19,21-25,29,31H,6-17H2,1-3H3/t18-,19-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=CBXABXFPKXFGHW-ONGZWLDXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430630
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430630
SCANS=3679
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461.28418	553.598267
461.304108	1017.244873
462.298279	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430632
PEPMASS=553.34
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=GSVLXSYNDRPCRI-GYNOKENDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430632
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SCANS=3681
109.596924	140.319412
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377.249115	309.062744
381.240662	890.229248
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413.248413	2204.150879
431.249817	486.592834
553.301453	209.180405
554.344482	54.530724
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430638
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430638
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430638
SCANS=3689
27.025019	102.983665
37.007553	139.519531
38.016003	104.605568
39.023766	585.394409
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43.026672	43.230278
50.01619	798.373962
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83.049614	160.878479
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106.04187	61.93745
107.049385	35663.851562
111.04425	1344.641846
134.016403	66.026299
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136.154251	34.345417
152.06459	100.088844
153.054932	5288.333008
154.062408	102.844917
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430639
PEPMASS=109.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC=C(O)C=C1
INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430639
SCANS=3690
26.1989	29.0
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548.237671	24.0
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576.185364	22.0
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626.643799	21.0
627.854675	21.0
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959.158325	23.0
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1001.737976	37.0
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1165.418945	21.0
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1249.016602	21.0
1270.779053	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430642
PEPMASS=492.399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BUIKOOKPWXVMOG-QJQSKNCBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430642
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430642
SCANS=3695
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430646
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430646
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430646
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430648
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430651
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430658
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430658
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BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430659
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017430663
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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247.162415	132.304077
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257.190308	491.712616
259.203156	64.175522
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275.20285	147.758957
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321.256927	4285.244629
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357.278839	3752.696045
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503.337189	5294.648926
521.348145	5546.288086
521.390198	49.305317
539.357727	500.920532
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430670
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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351.232391	1622.453613
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447.32608	38014.226562
465.334503	470.418365
501.369415	103.421356
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430675
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430675
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017430679
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430679
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430682
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430682
SCANS=3748
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END IONS

BEGIN IONS
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430683
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430683
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430684
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430684
SCANS=3750
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155.070419	742.248413
164.969254	130.041183
174.96701	160.573715
175.9646	57.218544
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430686
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430686
SCANS=3753
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251.14476	189.662842
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271.169891	1768.522705
271.187256	82.068718
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430687
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430687
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430687
SCANS=3754
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430689
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430689
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430689
SCANS=3756
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295.58017	1275.983521
295.634399	3333.035156
295.647858	5286.034668
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430691
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430691
SCANS=3758
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137.023193	151.124237
153.054977	4452.504883
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430692
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
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INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430692
SCANS=3759
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430702
SCANS=3771
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171.076065	3261.177734
171.099136	64.391563
173.091293	2898.223633
175.068817	242.862442
177.061295	57.412086
178.070435	441.282562
179.079407	1506.371704
181.056442	1024.697266
181.091263	134.234024
183.072861	4805.100586
183.107483	54.081738
185.087967	2848.469727
189.083755	84.597382
193.09082	343.09668
194.062531	123.870636
195.070633	559.342896
195.111511	45.96402
197.085938	13129.620117
201.116028	2556.056396
207.103256	62.491714
209.084045	847.055969
210.096329	60.207378
211.100281	3930.143311
212.115051	37.124817
213.115738	7083.776367
214.114838	292.89386
222.08699	60.072975
223.098816	152.214935
224.108383	269.960449
225.116241	914.242371
226.105988	37.980541
229.112305	47.170349
238.124481	320.395203
251.135193	131.820999
252.13858	54.832264
253.12265	35.334366
253.152344	17742.833984
253.173279	48.873756
253.187134	41.607941
254.166733	51.892887
271.12796	47.685432
271.170013	2158.425781
271.19043	55.312138
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430703
PEPMASS=172.971
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=BrC1=CC=CC(N)=N1
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INCHIAUX=BKLJUYPLUWUEOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430703
SCANS=3772
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1281.201904	23.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430704
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C12=C(NCC2)C=CC=C1
INCHI=InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
INCHIAUX=LPAGFVYQRIESJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430704
SCANS=3773
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137.107666	10266.299805
137.120956	22.085745
138.1064	111.335205
586.956726	12.259094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430706
PEPMASS=425.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RUCQZNHCAMTJQP-BPXIXPPVSA-N
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SPECTRUMID=CCMSLIB00017430706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430706
SCANS=3775
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430708
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430708
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430708
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320.293335	887.114868
321.257202	1556.095337
330.279144	1056.669067
332.293182	1348.794067
339.267822	5126.075684
344.295044	3572.694092
358.311279	302.790314
366.311218	147.370758
370.313538	569.472473
371.309143	153.9505
372.324829	352.537415
384.321869	295.14801
384.328674	546.373047
398.338715	237.676636
426.322968	227.430466
426.347778	543.412964
426.373077	251802.359375
426.399109	5426.61084
426.57132	157.038528
426.919373	615.432007
426.94278	1045.835571
427.346466	220.962631
444.355347	550.690979
444.38385	161638.671875
444.40921	3538.765381
444.967407	812.98291
462.327118	155.924072
462.344391	211.468582
462.364105	257.334564
462.394073	128814.84375
462.421234	1130.745117
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430711
PEPMASS=448.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO3/c1-17(2)16-29-25(32)9-6-18(3)21-7-8-22-26-23(11-13-28(21,22)5)27(4)12-10-20(30)14-19(27)15-24(26)31/h17-24,26,30-31H,6-16H2,1-5H3,(H,29,32)/t18-,19?,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=ZLYQIMSFKCNNRR-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430711
SCANS=3781
74.096642	1032.549072
81.069771	615.160034
83.084572	302.847443
85.064896	68.320923
91.055153	365.394806
93.069984	413.453766
95.085175	543.54364
97.101837	140.902985
100.076111	371.180054
105.069641	782.481812
107.084862	1135.758667
109.100616	595.174866
111.115746	130.350815
112.114929	77.55217
116.059921	69.869431
116.107086	170.048218
117.069504	120.257477
119.085068	1041.474731
121.100639	1861.056885
123.11689	357.903046
125.095886	91.417938
128.062454	74.485054
128.105255	656.295288
131.085358	397.944
133.100693	1301.841064
135.116409	2776.162598
135.127457	85.783417
137.135239	55.287365
142.122589	193.90242
143.087753	164.192001
145.10141	1003.159485
147.116333	2073.4729
149.132462	2677.023438
151.111526	151.0672
156.138184	9692.638672
157.099564	142.44783
159.116821	1595.625
161.131607	2631.338135
163.111542	905.750793
163.14801	1378.427246
170.154388	1247.813354
173.132401	814.986206
175.113663	464.349304
175.14798	4022.415771
177.127487	2418.299316
182.153183	757.230408
184.170166	781.401672
185.130753	234.477722
186.133896	93.671745
187.111267	132.940216
187.148026	1223.406738
189.125076	440.175598
189.138504	83.940216
189.16304	1462.196411
191.144058	571.726624
191.180634	126.044556
194.154114	66.097008
196.169312	659.544861
197.133118	182.224487
198.184952	738.392944
199.148102	190.827972
199.153839	96.902992
201.163544	4009.286133
203.14473	305.757294
204.182968	156.119003
205.155365	149.205582
208.170685	282.012726
210.184952	1350.691772
211.146164	184.149536
211.214325	226.569016
212.201859	421.392426
213.164932	268.619293
215.143448	183.914551
215.178818	2939.523438
216.184692	162.955383
217.157684	424.395935
217.195389	404.835297
222.184509	684.12738
224.200607	1599.725586
225.160477	159.798645
225.168655	138.98111
226.216446	112.571068
227.178741	161.865158
229.157562	517.367371
229.194778	697.224365
231.175964	177.914719
234.183548	264.213837
236.201096	4291.448242
238.216873	1774.563843
239.180206	324.346588
241.193314	299.809113
243.175781	244.302231
243.210297	867.293762
245.188812	122.212349
248.200912	1685.918823
250.216141	5068.648926
252.232498	710.081055
257.191193	535.978699
262.217194	2020.642456
262.239014	63.059788
264.232574	2769.484863
271.203247	103.785004
274.215088	87.318863
276.233032	1066.8573
278.247253	1041.350464
290.247742	1060.304932
292.262573	678.805054
293.223846	55.44783
295.242645	194.410797
297.25766	914.398865
302.248016	1573.645264
304.262573	885.759521
306.278931	314.717987
316.264099	726.406921
318.278412	626.238281
321.257935	1523.049927
330.278992	1784.901123
332.297363	187.060089
339.267395	3641.222168
344.294464	261.080811
356.29187	184.431992
357.300781	119.503952
370.308838	294.829163
394.345032	387.895386
412.321899	99.164131
412.334381	128.485046
412.357544	47101.203125
413.344574	132.01889
430.367188	5856.158203
448.381775	204.545044
449.44812	345.011627
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430712
PEPMASS=476.409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H53NO3/c1-5-6-7-8-17-31-27(34)12-9-20(2)23-10-11-24-28-25(14-16-30(23,24)4)29(3)15-13-22(32)18-21(29)19-26(28)33/h20-26,28,32-33H,5-19H2,1-4H3,(H,31,34)/t20-,21?,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=BRYGTYJNHLWJEN-BHBJIHRSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430712
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430712
SCANS=3783
81.068687	114.467308
85.098648	121.660995
85.101959	238.648682
93.069977	370.872284
95.08757	323.671906
100.111916	301.329285
102.128098	3846.263672
105.069283	470.609955
107.084938	460.010895
109.100693	330.952393
119.084572	814.585022
121.102104	926.254883
123.1175	139.197342
131.084427	165.308105
133.100876	902.669922
135.116562	1317.357666
135.123032	98.617821
140.145462	92.55024
145.101303	475.790253
147.116043	1512.78479
149.096619	153.944916
149.132141	1321.046143
155.087906	78.622879
156.138351	803.459961
159.116867	813.291138
161.096375	214.803268
161.132812	1313.859375
163.110382	327.207642
163.146454	957.73761
168.140854	64.526031
170.156097	127.491524
171.116989	222.484009
173.131516	395.500916
175.109222	268.661072
175.1129	247.87735
175.148575	2372.290283
177.126938	1956.898682
184.169556	6061.405762
185.132492	140.138016
187.110748	53.913437
187.148239	459.96463
189.125839	304.543579
189.163559	1372.503174
191.144775	315.20932
191.178848	52.231842
198.185135	1288.075195
199.147202	151.240509
201.163986	2038.701416
203.141098	123.975784
203.179596	215.288147
210.185974	543.223389
212.200974	382.952179
213.162857	213.813553
215.139648	65.159203
215.17778	1099.882202
217.159851	386.536926
217.196198	153.578079
222.182663	114.688255
224.201889	670.197998
226.210556	123.005882
227.181213	254.243408
229.158752	599.436218
229.19339	256.110779
231.174652	189.287537
238.214249	1059.652954
239.181259	228.310287
240.228745	196.4776
241.19545	266.059326
243.211472	615.28064
250.218826	352.084961
252.232666	635.961731
254.246918	76.183411
257.191254	329.0242
257.223389	217.861984
264.23175	2728.29248
266.246979	1199.024292
276.225677	153.110779
276.233551	424.585358
278.247467	2559.441895
288.226868	42.439468
290.247864	748.878601
292.28598	51.802662
293.27179	129.124146
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297.258606	546.230652
306.27951	371.032074
318.276245	570.982605
321.256409	811.491577
330.279022	761.525452
332.294769	780.781494
334.30423	141.5121
339.26712	2154.716553
344.293396	317.447113
346.309753	494.098816
358.309387	918.050171
358.318542	291.246368
360.325378	235.879471
386.341156	188.495163
422.380798	151.120239
440.388336	31094.800781
441.036499	38.622883
458.398407	4545.018066
476.403564	179.031479
476.416046	324.078918
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430714
PEPMASS=542.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)ccc1O
INCHI=InChI=1S/C33H51NO5/c1-20(5-10-30(38)34-16-13-21-6-9-27(36)29(17-21)39-4)24-7-8-25-31-26(12-15-33(24,25)3)32(2)14-11-23(35)18-22(32)19-28(31)37/h6,9,17,20,22-26,28,31,35-37H,5,7-8,10-16,18-19H2,1-4H3,(H,34,38)/t20-,22?,23-,24-,25+,26+,28-,31+,32+,33-/m1/s1
INCHIAUX=MUJWQARPBWZYSL-AEXMZOLHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430714
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430714
SCANS=3786
81.070786	112.803574
119.087929	154.084808
133.099182	171.9245
135.115448	85.964439
145.102249	111.28215
147.117691	150.057724
149.131165	207.275452
151.07486	4196.324707
151.085342	119.244522
151.67926	38.366657
157.102219	68.839989
159.11824	98.50219
161.133072	361.519958
163.110062	92.775574
163.148987	188.431076
168.101822	2218.702393
175.110397	88.491112
175.147446	421.312225
177.126465	167.288849
177.131714	130.646744
187.147995	110.851074
189.160141	151.275452
189.165756	206.297821
201.155457	74.697762
201.165359	670.453613
211.150146	101.646736
213.16243	283.989227
215.14328	112.573303
215.180161	240.022507
217.161331	103.786652
227.179428	161.54007
229.156448	245.241013
229.191711	131.564545
250.142822	952.354065
254.199493	153.20433
257.189087	85.768875
276.16037	72.374229
290.174927	179.20433
321.255585	407.452148
330.205292	560.24469
332.224762	139.068802
339.26828	938.388184
342.208344	183.590729
344.223785	394.472473
346.238922	78.242203
356.216278	85.693375
356.223755	130.082016
358.238373	190.875092
370.233856	73.231125
384.251556	172.861664
488.350983	60.451218
506.362305	9251.827148
524.371643	2314.700195
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430715
PEPMASS=512.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)CC5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C32H49NO4/c1-20(5-12-29(36)33-19-21-6-8-24(37-4)9-7-21)25-10-11-26-30-27(14-16-32(25,26)3)31(2)15-13-23(34)17-22(31)18-28(30)35/h6-9,20,22-23,25-28,30,34-35H,5,10-19H2,1-4H3,(H,33,36)/t20-,22?,23-,25-,26+,27+,28-,30+,31+,32-/m1/s1
INCHIAUX=RRAVDHRMXKCJGN-DTWCESGKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430715
SCANS=3788
69.070457	79.0
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199.14679	148.935486
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312.196259	171.032608
314.206024	142.68808
314.216187	114.0
315.210938	107.0
316.227325	223.0
321.259033	896.762695
326.214142	106.0
327.192474	98.0
327.201385	162.0
328.227997	169.0
337.25296	879.072876
339.267334	1977.759521
340.267761	151.004044
340.273804	169.0
350.28421	102.0
351.267303	81.0
354.243408	217.0
354.277771	727.357117
354.294739	83.0
357.279205	175.0
366.250793	83.0
367.25412	87.0
368.296143	2495.87793
369.289825	200.0
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370.273926	141.058823
386.304932	123.0
394.275543	120.0
458.352386	112.242859
459.324402	89.0
460.336334	80.0
476.3526	13333.106445
476.378204	85.0
477.332977	87.0
494.36142	1997.365356
494.363983	1721.067993
495.380646	166.0
512.084473	80.0
512.373047	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430717
PEPMASS=443.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_3-(methylthio)propylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO3S/c1-18(6-9-25(32)29-14-5-15-33-4)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,5-17H2,1-4H3,(H,29,32)/t18-,19?,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=YQDXLHISHMOXBX-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430717
SCANS=3791
85.065201	165.044769
89.042336	1478.219604
93.069954	112.745789
101.07048	69.253174
106.065941	84.619087
106.068718	1595.355713
107.083992	141.794022
111.080284	65.866234
117.068642	100.728073
121.10215	155.115295
129.069931	38.262798
129.102219	1780.308716
133.099655	256.481445
143.088776	89.433441
145.1008	244.537003
147.117065	407.458313
157.098419	123.718895
159.117416	200.530655
161.133392	488.903503
163.148407	179.775558
169.100708	41.258011
171.117325	101.985237
175.148773	352.785828
177.127991	322.426056
187.146973	104.748993
188.111801	784.309937
203.143555	86.900093
203.181702	50.096992
211.144806	117.10405
211.15239	112.050247
213.164185	357.339081
215.180298	619.333435
217.163391	58.742531
231.16951	87.180267
239.177612	305.549469
241.194443	69.726837
242.155212	275.799683
243.174255	42.244926
250.179565	137.515366
254.202759	504.713867
256.171417	131.460281
264.193085	27.243347
268.174896	217.833359
270.188904	269.837219
280.172546	295.303741
282.190277	368.383118
284.2052	86.273064
294.188538	216.664032
296.205688	184.089676
296.294952	2552.888916
297.249878	41.836517
297.261414	142.224594
310.220367	49.410732
311.272034	49.193249
321.256775	558.541077
322.220215	316.46051
334.211792	151.32489
336.234802	170.878723
339.263458	53.905766
339.269318	981.255981
348.243683	93.032379
367.331451	2602.890137
391.325928	329.072021
396.326172	818.637878
414.337982	1193.286621
426.31665	99.640656
426.336334	389.042236
444.329865	7775.702637
444.352234	50.61301
462.234436	61.581818
462.339264	1452.70813
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430719
PEPMASS=480.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO3S/c1-18(6-9-25(32)29-14-5-15-33-4)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,5-17H2,1-4H3,(H,29,32)/t18-,19?,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=YQDXLHISHMOXBX-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430719
SCANS=3793
61.010689	170.0
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85.065155	1042.837646
89.041969	8127.054199
91.054916	375.0
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104.05201	156.0
105.070595	613.05072
106.068268	9674.643555
107.084991	1016.754333
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112.07618	287.0
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121.101501	928.0
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149.133377	843.170532
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157.100922	528.710693
159.116562	1940.612183
160.078674	275.0
161.131958	3049.973877
163.111954	947.91571
163.14624	505.196594
166.122345	505.0
168.13768	144.0
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173.132065	903.115356
175.112991	470.779236
175.147751	3647.513428
177.127151	2090.299072
177.165558	153.791138
183.116257	202.039993
185.132706	916.676086
186.094803	252.0
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188.110184	5440.435059
189.12529	728.714966
189.163376	1182.187012
191.142578	977.762817
194.153229	494.0
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199.148605	802.567566
201.163635	3542.967529
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203.143341	556.891296
203.180573	523.372681
205.155792	315.0
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213.163696	1049.032104
214.123276	253.57692
215.179718	3137.259033
216.140396	447.0
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227.178055	752.308594
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229.193878	1005.0
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230.156738	185.0
237.160995	194.0
238.167816	174.0
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241.188736	163.0
241.196655	639.0
242.157028	1084.869263
242.165222	201.796997
243.169724	279.29361
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243.17485	252.0
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244.172073	361.0
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254.201096	2757.360596
256.172516	829.970886
256.184998	176.0
257.192047	858.595764
265.196533	515.212952
266.157288	204.0
268.172516	3343.40918
270.185059	713.630371
270.193695	425.333344
271.208313	175.0
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279.209778	129.0
280.173767	628.885559
281.224121	157.0
282.18924	3409.041504
283.205963	182.841461
284.203125	576.371704
284.212036	165.0
286.215729	167.0
288.231659	194.792603
294.187714	839.066284
296.205444	1604.172119
297.217163	230.61412
297.253387	642.747192
308.2034	904.0
310.219147	391.0
311.238953	140.0
320.205261	189.0
321.258026	3180.563232
322.218567	581.0
324.234985	259.5755
324.23764	202.813385
334.221039	874.468628
336.236755	583.979614
338.246552	282.902222
339.267578	6709.484863
348.237213	455.631592
350.252716	275.0
362.25177	621.346924
362.260925	373.33725
388.266083	146.0
396.325287	4021.906006
396.38559	143.0
414.337097	2873.965088
426.321655	256.176483
432.346802	2280.293213
432.373016	145.0
444.301178	222.0
444.328979	54951.0
462.316437	166.0
462.339844	14495.395508
480.355072	144.261536
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430721
PEPMASS=383.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_dimethylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H45NO3/c1-16(6-9-23(30)27(4)5)19-7-8-20-24-21(11-13-26(19,20)3)25(2)12-10-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,6-15H2,1-5H3/t16-,17?,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=SBTQTMDQJJRJDA-SSPLADLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430721
SCANS=3796
24.988747	21.0
30.506702	24.0
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35.011665	24.0
35.23621	33.0
38.69112	23.0
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143.121597	109.986298
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199.166992	21.0
223.070099	31.0
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227.081528	23.0
256.263489	72.0
269.263855	86.0
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288.663818	23.0
325.283844	86.0
325.292725	42.0
338.300476	29.0
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351.206299	23.0
355.749237	21.0
362.217346	28.0
384.358459	59.0
385.287506	74.0
515.318115	22.0
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617.999329	21.0
651.445068	25.0
701.736267	22.0
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889.408203	21.0
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1224.141113	24.0
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1254.411011	22.0
1256.564575	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430723
PEPMASS=420.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SBTQTMDQJJRJDA-SSPLADLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430723
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430723
SCANS=3798
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248.201538	1830.678833
250.21698	2356.724365
255.211502	328.0
257.188721	516.472107
257.192383	612.701782
260.199646	623.145691
262.217072	3016.629395
264.232849	1749.109985
265.192169	192.0
269.190704	196.0
274.216644	2445.465332
276.232361	2527.851807
278.248108	1042.030029
283.208435	328.248627
288.232727	1691.86145
290.245209	1364.993164
295.237701	203.0
297.257721	3551.0
298.256989	218.0
302.247864	3804.827393
303.247314	307.665863
304.263428	878.138306
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321.257874	3293.064941
328.267151	383.590912
330.276337	221.244751
339.268311	6111.032715
342.279022	398.620697
366.31665	251.0
384.300781	217.412857
384.32605	133889.515625
384.350403	2282.0
384.868317	490.592316
402.315033	212.0
402.337097	34232.0
420.346375	3427.529785
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430724
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_diethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SFSKOEZUEKSWBX-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430724
SCANS=3799
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1005.723633	26.0
1047.747681	31.0
1085.723633	37.0
1098.063843	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430725
PEPMASS=461.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H48N2O3/c1-18(4-7-25(33)30-14-12-29-13-15-30)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(31)16-19(27)17-24(26)32/h18-24,26,29,31-32H,4-17H2,1-3H3/t18-,19?,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=VCLJBBKXNZUFGM-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430725
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430725
SCANS=3800
70.065742	101.735214
85.066284	168.838638
85.076408	154.065445
87.091835	4299.735352
107.085258	101.013512
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131.086487	77.228462
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161.133423	368.799164
163.113846	96.859802
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169.134735	661.24585
173.131241	126.997879
175.148438	401.695679
177.126266	248.048309
177.168076	64.113182
185.131699	95.078644
191.144135	89.377968
201.161545	306.770752
203.145309	78.936653
213.162598	55.34164
215.179047	279.175781
223.179276	188.076859
225.160812	112.011406
229.195435	68.407082
237.190872	134.326035
245.188095	62.785049
249.195221	148.456924
249.202026	86.606422
251.211777	212.326035
253.193222	93.821373
254.199585	126.533775
254.206116	196.23056
257.186249	85.343742
261.200897	35.65836
263.212219	314.005005
275.213287	100.785049
277.227386	173.016174
295.243713	63.581509
303.245483	86.660461
305.256836	61.076855
321.261505	219.518158
339.26651	373.323029
343.272095	115.174423
407.344452	58.809967
425.351929	7089.993164
426.38028	70.696785
443.363342	6588.875488
461.350189	170.991028
461.374115	7772.17041
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430727
PEPMASS=462.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H47NO4/c1-18(4-7-25(32)29-12-14-33-15-13-29)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17H2,1-3H3/t18-,19?,20-,21-,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=PJKUHYRTAURVEQ-UVCNQSAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430727
SCANS=3803
67.055519	119.150749
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83.084381	464.652588
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88.082428	91.721245
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97.064133	114.344345
105.069687	2528.7854
107.085335	3098.737061
109.100975	1249.689819
111.080307	193.03717
114.054718	2894.773682
117.07077	275.929932
119.085426	2660.497314
121.101074	3695.924316
121.111862	97.980278
123.077911	164.282089
123.116013	707.777283
125.097496	251.940826
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129.069504	97.563927
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133.101013	3317.153564
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135.116501	5805.592773
137.096695	200.426086
137.133331	113.773766
142.086288	1099.089966
143.091614	99.255699
145.101089	2095.413574
147.079834	121.993347
147.116638	4981.785156
149.095184	360.595001
149.132385	4984.138672
151.110321	267.331085
151.148224	165.157028
153.12738	199.117874
156.100433	488.214569
157.101135	543.665405
159.116104	3518.24707
161.094269	232.09967
161.132416	6651.081055
163.11116	2660.147217
163.148941	2060.920654
165.12558	249.035873
169.096344	103.744301
169.101761	142.75737
170.117645	24905.6875
173.132278	1591.289307
174.159546	254.134705
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175.147827	9011.998047
177.127121	7110.268555
177.164749	572.821594
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183.117004	195.19986
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187.110016	175.040314
187.14827	2148.202881
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196.13266	1925.942871
197.129776	327.416565
198.148819	1113.900635
201.163361	7928.435547
203.142502	656.608521
203.179031	1917.696655
205.156418	229.947723
210.148285	2011.110596
212.165253	1307.651001
215.140137	303.009491
215.146713	192.265686
215.179459	5699.674805
217.159363	502.031006
217.195602	558.521118
218.159866	96.583649
219.171646	91.199051
222.147644	296.047577
224.164398	3598.151123
226.179504	971.608765
229.1586	1289.290039
229.193726	1276.243042
231.174438	851.8255
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236.163879	1181.666504
238.180557	3434.657227
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241.160507	108.209839
241.194122	395.24408
242.194489	138.648193
243.173691	776.964783
243.210754	1499.696045
245.190643	391.734802
248.16597	487.070831
250.180222	7598.760742
252.196274	3178.006592
254.203339	1410.988647
255.17366	139.429657
257.189148	1072.723022
259.242676	128.977188
262.180817	2937.462158
264.195618	8962.258789
269.190979	138.783752
276.196045	2718.623291
278.210999	3650.700439
280.229858	318.209198
281.228943	136.895615
285.259338	147.259033
290.210999	1225.885376
292.226654	1154.914795
297.220642	120.153893
297.257782	1848.462769
302.21109	306.047485
304.226379	2031.23999
306.242462	536.180908
316.226624	2125.773926
318.242523	1912.874023
320.258118	629.090149
321.257019	2617.584961
330.240753	982.285095
332.262573	479.440796
334.277191	177.488358
339.268036	7032.351562
342.240936	158.524475
344.259888	3569.487305
356.25647	193.826614
357.277954	156.876846
358.272919	476.82019
370.271698	525.038391
398.303375	235.104324
426.309509	357.683258
426.336731	139566.4375
426.908813	398.52301
444.30545	87.658081
444.34729	44742.734375
462.358215	4872.153809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430729
PEPMASS=494.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCc2ccccc21)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H47NO3/c1-20(8-11-29(36)33-17-14-21-6-4-5-7-27(21)33)24-9-10-25-30-26(13-16-32(24,25)3)31(2)15-12-23(34)18-22(31)19-28(30)35/h4-7,20,22-26,28,30,34-35H,8-19H2,1-3H3/t20-,22?,23-,24-,25+,26+,28-,30+,31+,32-/m1/s1
INCHIAUX=LVPNEPLXQFDTEQ-RPCHUOLBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430729
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430729
SCANS=3805
77.038689	310.104828
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114.092255	290.000244
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121.003937	47.839848
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121.045021	97.957062
121.064781	30856.429688
121.07795	67.815483
121.080811	19.949514
121.778275	26.607937
121.856361	16.366171
122.073769	53.14447
131.08931	73.892448
136.075348	153.37767
145.101715	106.586174
147.117142	151.200409
149.132706	154.86792
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161.125153	48.023582
161.133209	250.729263
163.111542	61.521336
168.137802	84.542999
171.119186	140.528
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201.162262	381.85965
211.148117	218.349274
213.161942	403.519073
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220.137177	78.524704
225.167007	105.527481
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239.178452	97.525063
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271.202271	102.145889
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286.180267	23.773979
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327.272461	95.609184
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354.24231	50.924362
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354.2789	200.06076
355.259338	136.930634
356.270813	26.696127
357.279053	295.23114
366.243347	53.450962
368.295135	2130.309326
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382.276031	53.299057
386.305298	180.238983
395.273071	73.296089
476.325134	30.529114
476.333527	56.650452
476.352173	6793.861816
494.361542	1939.109009
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430730
PEPMASS=533.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_allantoin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H44N4O6/c1-14(4-7-21(35)29-25(37)30-23-24(36)32-26(38)31-23)17-5-6-18-22-19(9-11-28(17,18)3)27(2)10-8-16(33)12-15(27)13-20(22)34/h14-20,22-23,33-34H,4-13H2,1-3H3,(H2,29,30,35,37)(H2,31,32,36,38)/t14-,15?,16-,17-,18+,19+,20-,22+,23?,27+,28-/m1/s1
INCHIAUX=XHCUOMVQHUGCFI-HQDHDKISSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430730
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430730
SCANS=3806
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197.174591	132.834061
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202.088318	228.284271
361.165283	97.392494
431.216644	182.011551
488.271271	53.196247
533.2948	174.741638
533.337891	756.811584
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430732
PEPMASS=496.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H45NO4/c1-19(9-12-27(35)32-29(36)20-7-5-4-6-8-20)23-10-11-24-28-25(14-16-31(23,24)3)30(2)15-13-22(33)17-21(30)18-26(28)34/h4-8,19,21-26,28,33-34H,9-18H2,1-3H3,(H,32,35,36)/t19-,21?,22-,23-,24+,25+,26-,28+,30+,31-/m1/s1
INCHIAUX=VTBHNSZTFUTLIY-OLJNTCMDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430732
SCANS=3808
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125.095993	87.141205
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133.098267	165.201126
135.117111	420.660706
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298.185181	167.35704
300.198975	42.274727
310.181885	64.669075
311.245148	28.869633
312.199463	137.211426
321.257141	1173.010132
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326.218445	91.248642
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339.26886	2520.29126
350.216125	132.320709
368.29483	53.552792
378.248138	219.613586
396.296753	101.266647
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414.314728	218.14798
414.33551	10192.397461
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433.353455	182.330322
442.315369	375.08963
460.283051	80.446625
460.303192	94.488457
460.324036	27557.451172
460.351898	46.787727
478.308929	176.385437
478.334961	26034.365234
480.168671	24.762358
496.346741	896.438477
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430733
PEPMASS=526.43
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZDKCUZOBWQOONE-WVNPVXECSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430733
SCANS=3810
71.085472	88.93676
85.10099	54.537621
89.059479	2572.774414
131.070663	72.380074
133.085724	4465.69043
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175.096436	37.324932
177.112137	3622.912842
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195.122787	325.600708
221.138519	1045.562744
227.238052	109.222015
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265.1651	149.64772
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283.175293	1137.556152
309.192261	148.56488
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327.183167	46.796406
327.201385	17768.046875
327.227142	57.470284
509.405182	556.743652
526.365784	24.312115
526.432251	982.523315
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430735
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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341.224182	822.002991
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551.462158	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430736
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MHVKIFFTUGYXIJ-ULMHVLAMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430736
SCANS=3814
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430738
PEPMASS=496.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MHVKIFFTUGYXIJ-ULMHVLAMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430738
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430738
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460.325653	99.544014
460.357513	43307.734375
478.367401	9345.566406
496.381134	1023.149963
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430739
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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330.220795	778.151367
337.253967	174.066177
339.2547	145.0
339.268127	3594.22583
340.206665	232.66394
342.221252	1601.803223
344.236664	396.0
354.223663	805.06897
354.234131	102.0
354.273865	178.0
354.279877	178.416763
356.235809	469.512085
358.247498	158.785721
368.240082	412.24765
370.25058	655.372437
372.271027	157.0
382.253601	1557.97937
384.272552	104.0
408.260406	109.0
422.287842	125.0
446.322235	316.536072
447.29718	115.0
464.299225	240.309525
464.332031	31724.082031
482.342499	2238.327148
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430741
PEPMASS=500.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46FNO3/c1-19(4-11-28(36)33-18-20-5-7-22(32)8-6-20)24-9-10-25-29-26(13-15-31(24,25)3)30(2)14-12-23(34)16-21(30)17-27(29)35/h5-8,19,21,23-27,29,34-35H,4,9-18H2,1-3H3,(H,33,36)/t19-,21?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=NEBGXSKAVWNGNU-BVIGBROMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430741
SCANS=3820
65.066299	102.0
77.03746	116.0
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105.070213	514.575073
107.069519	100.0
107.085556	1083.900024
109.044273	7515.145508
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119.085335	730.0
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126.070938	2016.756958
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133.100281	898.49054
134.099792	119.252388
135.117493	1428.640381
137.09816	99.0
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151.111298	130.0
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159.116821	1275.612793
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161.079483	98.0
161.132614	2040.768433
163.106232	204.0
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163.147766	960.613831
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173.092911	109.0
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175.111374	465.285706
175.148407	4048.472168
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180.08226	123.0
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187.146896	1118.584595
189.126511	503.0
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201.163193	2850.026123
203.143051	313.0
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208.104965	205.983215
208.112747	7640.865234
211.148575	313.463409
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213.164246	178.720001
215.17923	1721.171265
217.159088	256.0
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222.127274	674.864197
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227.177231	510.0
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229.193771	685.928589
231.171539	227.0
234.126755	267.150269
236.149673	160.0
239.179977	378.5
241.193863	448.0
243.153458	240.0
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243.208145	365.317108
243.210358	383.316467
245.187256	195.363632
248.145203	643.0
250.158707	433.843597
255.173233	98.0
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285.168457	165.0
286.160065	183.0
288.175629	2270.336426
290.192841	541.368042
295.240417	210.926468
295.24707	98.0
297.25705	632.854736
300.164001	132.253326
300.176941	922.674438
302.190765	2426.118408
303.18515	226.863281
303.19632	161.0
304.203033	385.317993
304.209045	107.681999
311.270477	238.243896
314.176514	97.0
314.190186	1800.37854
316.206879	1174.421509
319.231659	98.0
321.256561	1467.205933
323.21286	99.0
326.192383	104.8806
328.205505	758.512024
330.220795	778.151367
337.253967	174.066177
339.2547	145.0
339.268127	3594.22583
340.206665	232.66394
342.221252	1601.803223
344.236664	396.0
354.223663	805.06897
354.234131	102.0
354.273865	178.0
354.279877	178.416763
356.235809	469.512085
358.247498	158.785721
368.240082	412.24765
370.25058	655.372437
372.271027	157.0
382.253601	1557.97937
384.272552	104.0
408.260406	109.0
422.287842	125.0
446.322235	316.536072
447.29718	115.0
464.299225	240.309525
464.332031	31724.082031
482.342499	2238.327148
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430743
PEPMASS=445.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_benzyl amine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H47NO3/c1-20(9-12-28(35)32-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(33)17-22(30)18-27(29)34/h4-8,20,22-27,29,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=YJXVFRWCHMYWTD-ULZPYFSESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430743
SCANS=3823
79.053802	475.817841
81.070183	908.073486
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106.066269	360.924469
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108.080612	4347.470215
109.044136	1820.0
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121.10141	1985.0
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124.05513	263.85791
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131.085938	523.016113
133.100861	1579.509521
135.116089	2345.0
143.084869	367.0
145.100494	933.0
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149.096054	304.0
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159.116867	2099.769775
161.132324	4048.140381
162.091736	197.711914
163.111801	1068.040039
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177.127762	4206.938965
177.136383	154.714279
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187.147507	1152.14624
189.127136	1001.003784
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282.185425	2019.930054
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312.232361	837.888916
314.189545	220.0
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319.238708	170.0
321.256836	2125.533447
321.263092	1053.466431
322.216431	158.0
324.233002	1750.119629
326.248352	490.0
328.205505	192.0
336.231628	1019.777771
337.251617	422.0
338.248901	1160.0
339.268158	7488.383301
340.258545	199.828354
341.291595	146.0
350.24762	1027.0
352.262787	908.700439
354.219818	229.0
354.28009	768.0
364.261871	1630.650757
378.282013	302.0
382.250977	189.0
390.277771	411.358002
404.294159	173.0
428.329773	332.794128
446.275482	182.756302
446.307953	244.048782
446.341339	55144.078125
447.322876	157.0
464.331482	8572.0
464.353943	5147.066406
482.342529	947.31311
482.36261	299.902588
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430745
PEPMASS=482.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H47NO3/c1-20(9-12-28(35)32-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(33)17-22(30)18-27(29)34/h4-8,20,22-27,29,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22?,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=YJXVFRWCHMYWTD-ULZPYFSESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430745
SCANS=3825
79.053802	475.817841
81.070183	908.073486
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121.10141	1985.0
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131.085938	523.016113
133.100861	1579.509521
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143.084869	367.0
145.100494	933.0
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147.117249	2799.735352
149.096054	304.0
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161.132324	4048.140381
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163.111801	1068.040039
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187.147507	1152.14624
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336.231628	1019.777771
337.251617	422.0
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339.268158	7488.383301
340.258545	199.828354
341.291595	146.0
350.24762	1027.0
352.262787	908.700439
354.219818	229.0
354.28009	768.0
364.261871	1630.650757
378.282013	302.0
382.250977	189.0
390.277771	411.358002
404.294159	173.0
428.329773	332.794128
446.275482	182.756302
446.307953	244.048782
446.341339	55144.078125
447.322876	157.0
464.331482	8572.0
464.353943	5147.066406
482.342529	947.31311
482.36261	299.902588
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430746
PEPMASS=615.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccc(N=Nc2ccc(N(C)C)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C38H54N4O3/c1-24(6-17-35(45)39-26-7-9-27(10-8-26)40-41-28-11-13-29(14-12-28)42(4)5)31-15-16-32-36-33(19-21-38(31,32)3)37(2)20-18-30(43)22-25(37)23-34(36)44/h7-14,24-25,30-34,36,43-44H,6,15-23H2,1-5H3,(H,39,45)/t24-,25?,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1
INCHIAUX=QYCFPHIEHINCJX-ZDHPROQLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430746
SCANS=3827
86.097641	45.49342
129.103378	28.313965
145.144012	1814.074707
154.097977	51.871002
171.123276	1034.803833
215.112457	367.99176
245.188828	110.976578
245.197739	1270.703491
259.10202	143.080261
259.109375	54.061062
271.175873	152.26178
271.18335	92.074745
315.165649	43.613228
315.26059	206.996674
341.241394	301.082184
341.247772	45.66468
345.247345	169.207443
345.255157	97.766197
415.312744	901.295227
438.155884	11.768989
441.290039	93.031616
515.365723	648.274536
515.386169	42.369434
516.3573	26.860313
615.407959	74.643715
615.425476	118.643402
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430748
PEPMASS=484.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Nc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H45NO4/c1-18(8-11-27(35)31-24-6-4-5-7-25(24)33)21-9-10-22-28-23(13-15-30(21,22)3)29(2)14-12-20(32)16-19(29)17-26(28)34/h4-7,18-23,26,28,32-34H,8-17H2,1-3H3,(H,31,35)/t18-,19?,20-,21-,22+,23+,26-,28+,29+,30-/m1/s1
INCHIAUX=SPXCSBZFWIHVHE-LOMFMQJBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430748
SCANS=3829
135.116913	73.016403
185.152817	74.108147
251.000824	59.199898
339.268066	50.216301
449.3255	64.842644
484.289978	69.495903
484.339478	5497.104492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430749
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430749
SCANS=3830
89.037033	96.586517
90.045944	299.699432
92.046799	95.774155
104.05117	170.016296
117.057236	685.88446
117.060501	231.159225
132.043823	519.523987
145.052887	341.087128
146.059967	1492.594116
174.055984	618.02594
175.062912	3654.376953
190.086212	2063.95166
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430750
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430750
SCANS=3831
37.008011	209.021393
38.016796	87.019066
39.023563	692.643738
41.039165	133.975555
50.015396	1671.415771
51.023163	8443.120117
53.002941	238.149429
53.03867	807.193787
54.010128	86.840271
63.02301	2775.396729
64.01844	620.390015
64.030731	306.06189
65.002754	107.621529
65.038704	10152.141602
65.047455	181.024628
66.034012	176.140137
66.041473	190.561203
67.041901	272.724365
67.053795	1008.04303
68.057755	87.710548
75.022743	90.180908
76.031326	324.407257
77.038597	41047.402344
78.033043	309.270172
78.046333	1764.562988
78.053024	86.50808
89.038429	326.525848
90.033775	19909.59375
91.036194	252.630661
91.05484	217.347763
92.049255	10048.637695
92.057999	90.041016
93.045197	238.19104
93.048965	90.115707
93.057198	50904.457031
94.0662	113.138794
95.048645	270.098114
98.016083	146.133469
99.02298	241.331329
101.03894	343.592804
102.03331	849.092773
103.052879	303.290741
104.049347	439.148743
105.044182	105.524277
105.069214	219.621841
115.054512	1056.953857
116.047691	450.327759
117.044601	13943.634766
117.057175	190.365692
119.061867	224.471725
125.03849	647.700073
127.053566	1550.599487
127.058578	111.81395
128.048584	1502.707642
129.045456	913.232605
129.057571	165.971985
129.062103	126.326447
130.041122	296.065857
135.044891	192.908752
135.056107	150.663742
139.054871	921.898987
140.044861	200.287033
140.049637	455.419556
140.063065	174.41507
141.054977	243.885162
141.06987	1138.745117
142.071609	124.185295
143.074142	306.375061
150.047318	1427.862427
151.041382	169.388
151.054337	25205.607422
152.049271	4374.373535
152.062408	1035.45813
152.070755	96.300545
153.067429	115.097473
155.050385	255.047073
155.059296	540.225342
166.064575	1628.376099
167.060394	622.080322
167.072998	9869.40918
168.067871	1184.025757
169.060974	146.60289
169.08609	284.545563
170.058746	317.391449
176.050156	1086.955688
177.057144	12521.321289
178.0495	185.088348
178.055786	114.597603
178.065445	26711.396484
179.059509	960.536743
180.055283	109.847549
180.06636	316.430786
192.067352	659.909973
193.07663	8244.516602
194.072906	113.767288
194.083939	24340.853516
195.000824	159.544083
195.048126	188.548386
195.055069	210.322449
195.077148	903.924622
195.09198	672755.25
195.109436	25110.630859
195.225677	204.779068
195.320877	115.7957
195.418228	391.907898
195.45134	157.574402
195.461258	1819.660645
195.478683	754.635681
196.067459	112.085686
196.076294	903.088928
204.06076	88.052559
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430751
PEPMASS=171.976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(Br)C=C1
INCHI=InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=WDFQBORIUYODSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430751
SCANS=3832
37.007679	93.780388
50.01545	2384.756348
51.023003	155.933365
54.03426	284.964569
65.038666	839.325134
66.046768	3873.365479
67.042236	317.635498
74.015251	1029.782837
75.022919	2621.554688
76.03096	6875.65332
78.033249	370.376465
79.017845	56.615673
80.025841	158.474426
92.049759	2143.213623
92.055679	60.035313
93.042328	125.094086
93.057274	30096.685547
116.933823	67.44709
128.934998	149.5569
130.94841	115.356873
154.949417	3098.855469
170.968628	357.480316
171.975983	7728.79248
172.975693	188.360748
173.973526	372.004242
182.955078	490.961151
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430752
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C)C(C)=C1
INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430752
SCANS=3833
37.010689	37.52467
39.023426	216.887405
50.015995	333.925049
51.023273	2009.528564
51.033161	38.243069
53.038982	66.172783
65.037895	492.595917
77.038559	7417.916504
77.052132	77.12838
78.042946	163.428619
78.047119	41.41761
79.054512	2450.440186
89.037888	162.497543
89.044762	43.682682
103.050468	89.072433
103.05497	1665.610718
104.060646	185.236969
105.070465	1320.857666
106.064705	1526.358398
107.073555	2289.630371
122.091759	27.078573
122.096352	709.733765
133.073456	90.635063
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430753
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430753
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430753
SCANS=3834
39.024223	119.280754
41.02634	32.414471
42.034317	1074.243896
43.03006	20.301933
51.02351	269.913239
52.030979	72.245422
52.031281	601.356812
64.927849	72.182907
66.034103	73.193825
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78.034111	510.797729
79.028893	110.801056
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79.045624	299.115967
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80.048943	2275.438232
80.049843	244.319122
81.058739	73.591576
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83.061295	510.020782
91.055855	16.171265
93.043907	53.093597
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95.035408	66.28614
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106.065704	145.465424
107.060425	12170.124023
107.069519	22.626062
107.073128	83.002716
108.063377	31.266111
108.074814	58.708584
108.080589	48.531116
121.082062	77.197441
122.09684	344.205017
123.084686	151.091766
123.092003	8430.34668
123.098892	14.346931
123.222763	16.051456
124.084198	174.377502
124.087357	958.13623
124.092491	55.527908
124.110161	20.124683
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430754
PEPMASS=161.987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dichloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(Cl)C(Cl)=C1
INCHI=InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
INCHIAUX=SDYWXFYBZPNOFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430754
SCANS=3835
37.007969	82.891861
38.015316	72.053261
39.02372	632.313477
41.038624	79.616806
48.985226	44.215054
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51.02309	164.281921
52.016716	53.275955
52.019878	124.68837
61.97908	56.012264
62.015785	78.662872
63.02314	818.130127
63.024689	58.252724
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65.03875	11332.863281
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72.081161	181.016769
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74.01519	29096.90625
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100.007019	9110.511719
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120.960434	550.511414
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127.009071	37.105186
127.018486	146364.03125
127.031982	1778.280151
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127.470863	21.403784
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128.00177	110.890549
128.01474	420.356842
133.969254	84.780029
144.960617	10859.477539
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160.956573	205.492096
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161.987305	20274.335938
162.971741	532.888977
172.966461	3869.64917
174.963318	65.74189
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430755
PEPMASS=241.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430755
SCANS=3837
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136.099258	166.82753
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166.063583	99.004585
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170.092712	87.394508
196.087112	250.575958
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197.10643	132.921906
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199.113037	100.894783
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212.130692	830.858948
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224.101532	89.644905
224.118164	170.273132
226.119232	228.564438
226.123779	376.628387
239.126755	224.064911
240.135101	108.20372
241.145081	17750.712891
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430756
PEPMASS=124.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(OC)C=C1
INCHI=InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
INCHIAUX=BHAAPTBBJKJZER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430756
SCANS=3838
24.002371	28.0
30.270649	33.0
31.519341	33.0
42.278065	21.0
48.465927	39.0
49.329731	23.0
52.652695	22.0
55.933327	44.0
57.030025	24.0
59.097488	24.0
63.022865	110.0
71.930122	56.0
73.054131	44.0
73.945686	54.0
74.299065	27.0
80.04911	86.0
81.059517	62.0
83.351387	30.0
88.93399	59.0
92.022522	119.0
92.026306	61.0
92.04808	96.0
93.056145	71.0
93.059952	84.0
109.052116	44.0
109.056236	85.0
145.944931	23.0
168.249023	28.0
169.951614	22.0
189.669586	33.0
218.939651	23.0
229.82254	20.0
241.038315	33.0
256.516266	26.0
311.32019	28.0
313.928253	21.0
371.522736	25.0
392.113373	21.0
418.835968	22.0
444.246826	20.0
548.131287	21.0
608.565369	21.0
647.509888	21.0
662.829346	27.0
696.169739	22.0
723.151917	23.0
731.726013	20.0
770.318604	25.0
783.276123	39.0
817.058838	28.0
818.393372	31.0
863.209717	27.0
902.203857	22.0
906.420105	22.0
997.988037	20.0
1056.52002	25.0
1067.909912	23.0
1095.678467	20.0
1116.119873	31.0
1155.002686	24.0
1185.178223	21.0
1199.668457	27.0
1228.781738	35.0
1233.244019	28.0
1259.854492	24.0
1264.449951	21.0
1275.434204	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430758
PEPMASS=219.962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1I
INCHI=InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
INCHIAUX=UBPDKIDWEADHPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430758
SCANS=3840
39.023228	223.491287
50.01495	74.398376
65.038307	1897.672852
66.033188	106.321724
66.04657	3470.496338
67.042107	224.164932
76.030899	841.194031
78.033546	70.686409
80.049622	144.213593
92.049927	3414.955078
93.046837	55.648087
93.057335	26369.4375
93.063164	86.71196
108.044479	412.803741
108.963333	142.78746
116.908058	196.524979
132.903305	126.883873
162.927094	57.639954
219.962097	8363.324219
220.958435	122.826935
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430760
PEPMASS=96.0553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=pyrazin-2-amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=NC=CN=C1
INCHI=InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)
INCHIAUX=XFTQRUTUGRCSGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430760
SCANS=3842
52.019218	364.059296
69.044693	74.132317
78.034439	259.367859
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430761
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430761
SCANS=3843
24.39064	34.0
26.122416	23.0
27.152546	44.0
29.014767	73.0
30.195782	23.0
31.481131	33.0
33.070145	44.0
36.730587	27.0
38.339645	25.0
39.022629	84.0
41.321857	23.0
43.054661	23.0
43.504486	34.0
49.28331	89.0
49.532288	27.0
50.409004	27.0
51.023613	229.0
54.042084	88.0
54.864819	24.0
55.473083	23.0
56.04998	70.0
56.488873	25.0
57.286633	25.0
62.572502	39.0
63.021297	86.0
65.037659	84.0
66.045914	178.0
67.453972	23.0
68.049263	154.0
68.997192	125.0
69.033569	96.0
71.631691	23.0
77.037941	911.587646
78.031609	81.0
78.985397	23.0
79.017441	1162.388062
79.042404	68.0
80.048973	333.0
80.871307	35.0
82.06456	726.101257
82.06604	544.898743
82.276619	30.0
83.648911	28.0
87.120552	29.0
92.026062	368.0
92.049026	286.0
94.040733	314.0
94.06337	210.0
96.032997	67.0
96.044228	901.205505
96.396896	26.0
98.059563	56.0
104.546494	24.0
107.011734	364.951233
107.013405	483.048767
107.048096	31.0
108.042862	127.0
108.044975	143.0
109.056236	114.0
109.064484	79.0
110.967644	39.0
111.021698	79.0
111.068314	1494.0
111.073685	79.0
118.922394	52.0
122.036873	1453.215332
122.061699	142.0
136.669891	34.0
136.897217	24.0
137.056808	291.0
139.056366	84.0
139.062012	350.0
139.604919	24.0
146.058182	25.0
154.085754	707.0
154.488876	39.0
158.156357	23.0
159.673798	29.0
200.262985	26.0
213.787582	23.0
222.030945	23.0
235.908218	29.0
243.781937	35.0
244.818268	24.0
251.914871	41.0
259.247864	31.0
302.129211	23.0
305.662109	39.0
319.437988	30.0
351.92041	44.0
369.257385	29.0
379.816559	25.0
385.0242	28.0
391.416168	25.0
469.824158	30.0
525.240723	26.0
531.427551	34.0
589.136414	25.0
595.916443	36.0
657.8573	24.0
689.135193	28.0
690.016113	26.0
706.068665	25.0
773.767456	35.0
780.225037	27.0
804.73877	36.0
812.468262	37.0
844.444153	28.0
861.960754	25.0
880.810486	29.0
971.81427	29.0
1010.736328	32.0
1165.882446	29.0
1229.490845	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430762
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430762
SCANS=3844
31.989986	80.375443
37.007988	31.789757
38.003136	60.628258
38.015564	43.850933
39.023502	303.815277
41.03912	227.674774
41.041222	22.758869
42.010826	48.566219
43.055267	26.172743
44.050739	105.654587
53.013832	34.854439
53.997379	50.278427
54.009632	20.566946
58.065636	234.815445
72.080002	152.157501
72.08223	38.05344
74.096291	263.982941
102.128235	512.19043
102.131599	21.995098
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430763
PEPMASS=110.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-acetylpyrrole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC=CN1)C
INCHI=InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
INCHIAUX=IGJQUJNPMOYEJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430763
SCANS=3845
37.00737	93.770515
39.023232	221.46077
41.03923	71.992538
43.01815	767.330444
52.028378	61.611012
68.051193	116.441216
109.078003	92.014923
259.396637	27.503731
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430764
PEPMASS=160.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methylindole-3-carboxaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CNC2=C1C=C(C)C=C2
INCHI=InChI=1S/C10H9NO/c1-7-2-3-10-9(4-7)8(6-12)5-11-10/h2-6,11H,1H3
INCHIAUX=ZTNQWTPWKNDRNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430764
SCANS=3846
39.022648	183.549515
50.015648	305.144287
51.023163	2247.738037
53.002392	139.869202
53.038662	543.366394
54.034607	73.578239
56.943676	126.421761
61.007561	259.48291
62.016754	227.271912
63.023743	2162.439209
65.037773	1008.641235
66.046898	259.306854
67.040993	178.53363
72.080795	3422.982422
72.087006	61.127747
72.935524	64.210884
75.023529	332.310547
77.038521	23209.261719
77.048203	80.031769
78.033669	573.009277
78.047432	596.632019
79.054337	11439.600586
81.03437	83.98716
84.080841	343.741547
89.006805	31.718824
89.038651	38004.140625
89.050278	67.625893
90.030571	128.489014
90.034721	501.340332
90.046387	51693.226562
90.15448	34.859413
91.042549	161.249405
91.054123	1886.060181
95.049728	277.543427
101.037712	101.661369
102.04612	459.172363
103.05407	10779.141602
104.048576	387.358887
104.060738	424.94342
105.012703	59.223721
105.043678	99.453537
105.050201	51.153427
105.069855	40210.097656
105.078255	97.814796
115.040932	64.239609
115.054047	3390.806396
116.049103	4946.783691
116.960876	57.463329
117.020264	69.492058
117.03614	45.776279
117.045647	654.938782
117.050011	173.160172
117.057487	226722.40625
117.070702	3464.92749
117.246513	26.239609
117.343788	602.372375
117.357155	769.08551
117.480309	53.661373
117.499191	39.0
117.819527	27.760391
118.287262	29.0
126.128128	679.005371
128.049332	861.292786
129.056076	113.38324
130.054306	112.536667
130.065277	37474.257812
130.078781	55.594124
131.073074	12600.866211
131.336349	32.099022
132.081085	80789.976562
132.095795	75.226768
132.188812	36.661373
132.311905	40.549511
132.362	61.715778
134.062988	39.070293
144.043381	266.035461
144.056213	134.137543
145.053055	64.632645
160.075974	1364.393677
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430765
PEPMASS=669.463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O4/c1-5-27-25-45-21-17-28(27)22-37(45)41(32-16-20-44-36-9-7-6-8-31(32)36)49-39(48)13-10-26(2)33-11-12-34-40-35(15-19-43(33,34)4)42(3)18-14-30(46)23-29(42)24-38(40)47/h5-9,16,20,26-30,33-35,37-38,40-41,46-47H,1,10-15,17-19,21-25H2,2-4H3/t26-,27+,28+,29?,30-,33-,34+,35+,37+,38-,40+,41+,42+,43-/m1/s1
INCHIAUX=WKKOXWPJGQJQHM-NVBQLENXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430765
SCANS=3847
46.585186	26.0
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122.820274	27.0
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168.082031	35.0
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203.398087	21.0
207.104401	77.0
234.118378	135.0
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276.240692	66.0
277.171173	1390.166626
286.376251	33.0
295.178711	71.0
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303.192841	24.0
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346.451172	21.0
356.238037	31.0
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362.261597	29.0
399.094818	107.0
424.752045	21.0
440.315918	71.0
443.27533	82.0
444.343719	30.0
451.369934	33.0
476.39032	33.0
557.413818	58.0
630.039856	29.0
633.458374	217.0
651.441406	58.0
651.445801	56.0
651.451965	83.0
651.52832	53.0
666.173889	37.0
668.409119	24.0
668.439758	76.0
669.343079	50.0
669.373718	52.0
669.417114	34.0
669.437073	100.321892
669.462646	12846.085938
669.623901	66.0
669.664734	38.0
670.522949	46.0
670.839783	48.0
672.164185	27.0
672.386719	31.0
700.278625	23.0
726.770325	23.0
732.083862	30.0
777.138794	27.0
783.207275	35.0
816.365723	21.0
823.264465	27.0
836.46405	21.0
865.498718	25.0
875.78717	24.0
918.834717	23.0
937.885071	21.0
1032.429443	23.0
1049.431274	36.0
1087.147827	95.0
1199.148438	25.0
1208.960571	26.0
1243.548462	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430766
PEPMASS=597.487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C39H64O4/c1-26(2)10-8-11-27(3)12-9-13-28(4)20-23-43-36(42)17-14-29(5)32-15-16-33-37-34(19-22-39(32,33)7)38(6)21-18-31(40)24-30(38)25-35(37)41/h10,12,20,29-35,37,40-41H,8-9,11,13-19,21-25H2,1-7H3/t29-,30?,31-,32-,33+,34+,35-,37+,38+,39-/m1/s1
INCHIAUX=NXIQVGVJVWTIFB-YBFBWIOMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430766
SCANS=3848
81.069824	248.450394
95.084885	280.84726
107.085579	386.500763
109.101242	1152.579712
111.116386	174.29007
121.100662	1880.978394
123.116364	703.645752
133.083817	187.846466
133.100601	391.893036
135.116211	1386.92688
149.132095	5132.005859
149.146255	85.946556
161.131866	322.80188
171.119003	34.835876
175.148743	311.25946
181.123001	265.337402
187.145447	121.194641
189.164703	189.442719
191.145477	63.312988
195.136993	461.022369
205.195084	7622.37793
215.178528	307.305237
217.195816	206.144989
221.142105	114.919762
221.152908	512.010498
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415.253204	743.580322
597.43512	92.660294
597.457947	198.229034
614.480347	639.335938
615.49176	96.206184
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430769
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430769
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152.064102	67.487465
153.054642	3889.522705
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430770
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430770
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609.542725	34.620266
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609.586182	31.364212
610.568115	154.647217
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430772
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430772
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379.26413	101.211243
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430779
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_chenodeoxycholic acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=JRGJVZAWJNPIGM-WUJHHOEESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430779
SCANS=3865
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195.134064	178.619492
195.138809	321.380493
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203.090027	107.0
203.175964	244.522903
207.137695	123.0
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243.211288	271.954254
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249.178741	120.707207
249.18689	116.57692
257.180664	130.0
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261.179901	110.042252
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338.252563	70.0
339.251373	81.0
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344.214264	60.0
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355.264191	128.646988
357.279327	20902.859375
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373.275482	52.0
375.290253	855.0
376.301117	54.0
386.969543	54.0
400.983673	141.059402
476.017853	50.0
489.04895	149.0
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507.068634	174.137924
507.094543	58.0
547.130493	53.0
550.123291	67.0
563.158997	60.0
564.138123	76.0
575.161255	60.0
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606.166077	59.0
610.429504	52.0
620.160278	55.0
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712.459351	53.0
713.4552	90.0
713.492126	52.0
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713.551514	3314.917725
713.5896	50.0
713.782043	60.0
714.599426	89.0
731.529114	104.0
731.562622	2033.967529
732.53302	108.018051
732.585999	180.923508
749.568665	665.0
767.057983	64.0
767.583069	1526.884766
768.542542	52.0
768.581177	220.620438
768.615051	82.0
784.599121	180.351181
784.618469	304.074036
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430780
PEPMASS=767.582
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=JRGJVZAWJNPIGM-WUJHHOEESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430780
SCANS=3866
109.098053	71.0
121.098686	79.0
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136.121078	147.0
147.063232	81.0
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186.132263	58.0
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193.118713	77.595238
195.134064	178.619492
195.138809	321.380493
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203.090027	107.0
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207.137695	123.0
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235.168549	237.333328
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243.211288	271.954254
247.169632	343.0
249.178741	120.707207
249.18689	116.57692
257.180664	130.0
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261.179901	110.042252
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355.264191	128.646988
357.279327	20902.859375
357.310791	128.0
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358.280365	1565.811401
373.275482	52.0
375.290253	855.0
376.301117	54.0
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400.983673	141.059402
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507.094543	58.0
547.130493	53.0
550.123291	67.0
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564.138123	76.0
575.161255	60.0
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606.166077	59.0
610.429504	52.0
620.160278	55.0
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713.5896	50.0
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732.53302	108.018051
732.585999	180.923508
749.568665	665.0
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767.583069	1526.884766
768.542542	52.0
768.581177	220.620438
768.615051	82.0
784.599121	180.351181
784.618469	304.074036
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430782
PEPMASS=527.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(=O)[C@H](O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=YNQHQDWMPGETHU-FMQNLCFOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430782
SCANS=3869
85.101059	158.888702
89.059929	2230.089844
99.11853	258.670654
111.115593	103.954483
113.132477	396.795868
127.145241	74.644188
127.149727	134.393463
133.085358	4184.860352
135.101028	88.274307
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177.112152	2918.931152
183.20993	688.544067
195.122467	112.362015
219.123322	162.050049
221.138199	843.108154
227.23848	250.307419
239.148651	419.700623
243.23584	58.244518
265.167542	143.858917
271.261993	367.785767
283.175354	698.704651
309.197083	117.778404
315.287842	320.256622
315.292511	253.652573
327.201874	8358.022461
341.180359	162.369873
509.374481	89.570541
509.405396	3369.130127
526.31012	78.451385
526.352783	43.510963
526.390808	66.377739
526.431458	1075.692017
527.34021	53.755482
527.369751	139.630127
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430783
PEPMASS=518.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CCSTXGOVTSAXFT-YRGLFHEJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430783
SCANS=3870
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322.266052	75.0
325.162445	234.0
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337.252533	546.039185
339.268616	4789.201172
340.273041	519.845642
351.17868	76.0
355.264679	597.039673
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537.343018	2046.260986
555.351807	128.0
572.375793	95.0
572.387634	84.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430784
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CCSTXGOVTSAXFT-YRGLFHEJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430784
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121.104462	51.902832
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483.30661	86.182816
483.312653	453.88797
501.321747	2433.769775
502.331268	68.143166
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430787
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FRAGMENTATION_METHOD=N/A
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BEGIN IONS
TITLE=CCMSLIB00017430788
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CHARGE=1
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017430788
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=RZRDUNUVYCTUFS-OGBDEUCGSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430789
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430791
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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689.29834	27.0
725.302795	45.0
881.390625	27.0
888.675964	27.0
896.156616	37.0
1029.255249	31.0
1122.2854	27.0
1227.805908	27.0
1239.894409	28.0
1270.863647	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430795
PEPMASS=557.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017430795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430795
SCANS=3885
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255.172058	88.677383
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261.184204	133.089996
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275.201965	220.688614
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309.174896	92.208847
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319.240479	90.389854
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322.251648	181.847549
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345.192596	154.576584
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358.279022	314.939575
371.209259	225.085953
375.290924	87.472328
411.237976	176.132446
439.269623	236.061691
485.32663	5292.560547
503.311798	109.040543
503.319489	198.515823
503.33847	14979.821289
521.348755	22738.900391
539.359802	1936.474731
557.368164	98.28891
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430797
PEPMASS=499.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=HGOYXKUUBOUAGQ-YRGLFHEJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430797
SCANS=3888
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121.100403	79.20739
129.054382	3424.289795
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241.192581	64.857574
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465.296814	95.842659
483.31073	730.382507
501.293213	88.620705
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430800
PEPMASS=566.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=WPPOHVJVQXZILA-HCXQGJHKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430800
SCANS=3891
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203.143906	124.993324
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211.145584	95.482048
215.180161	466.269348
229.160522	136.166504
241.190735	66.815063
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311.161316	131.965683
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339.267792	1017.508362
365.250977	129.266922
391.226318	198.948868
403.224609	91.15316
431.257629	69.513199
443.259155	75.225929
457.276611	233.031784
567.383728	3099.000977
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430803
PEPMASS=608.426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430803
SCANS=3895
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430806
PEPMASS=485.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430806
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381.243439	239.405975
393.238342	109.868668
449.306	37372.8125
467.319885	446.265686
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430808
PEPMASS=480.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MNGIQNGXTZSTTD-AGEBKENJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430808
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430808
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257.119568	100.714714
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265.105957	72.61895
265.111633	144.380051
267.124451	252.743286
277.103882	104.492607
279.123566	149.998001
281.141449	124.253799
291.124359	306.012787
293.139435	192.339096
305.138733	1930.285645
307.155334	254.182907
317.137146	997.210144
319.153687	1343.628052
321.260864	131.213242
331.154144	2386.56543
333.166565	692.872986
339.261322	111.681122
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345.168091	589.221008
355.264557	150.913712
357.174835	141.651535
359.185303	702.057373
361.188232	65.856857
361.205841	101.12735
371.184662	878.713745
373.199677	295.812439
373.206787	267.914062
385.199463	535.169739
385.210083	157.650543
399.216553	1038.072754
425.227997	327.151917
427.252014	70.428429
481.295685	15560.795898
499.308746	435.818634
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430810
PEPMASS=517.317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=MNGIQNGXTZSTTD-AGEBKENJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430810
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430810
SCANS=3904
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385.203094	947.044373
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463.282104	93.0
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482.040619	111.0
499.304596	2317.172363
516.340088	146.2742
517.332947	436.041321
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430811
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430811
SCANS=3906
25.91802	21.0
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1232.578003	28.0
1245.898193	27.0
1285.290283	24.0
1298.425781	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430812
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430812
SCANS=3907
37.007736	346.158386
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174.96608	330.948395
181.049118	105.232544
183.066391	123.491982
183.090622	111.284164
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430814
PEPMASS=271.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430814
SCANS=3910
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223.114716	38.057571
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225.128815	639.825378
238.135818	213.804214
253.159424	13658.533203
271.168365	1247.882935
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430815
PEPMASS=393.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=CDCA [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430815
SCANS=3911
38.354229	23.0
41.392204	25.0
52.613224	27.0
55.055622	86.0
93.070358	75.0
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101.664894	28.0
117.921135	21.0
118.143028	23.0
126.018425	83.0
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150.81041	22.0
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164.150055	48.0
165.39505	24.0
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183.170578	95.0
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201.162643	82.0
210.009735	25.0
225.164139	81.0
233.113998	73.0
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256.215637	67.0
277.781036	31.0
290.222717	76.0
293.146332	37.0
293.741272	27.0
298.191864	30.0
317.171783	58.0
329.243866	63.0
339.273163	57.0
350.14682	74.0
351.164856	30.0
352.213989	52.0
357.151123	74.0
357.249969	60.0
359.291199	47.0
375.291229	21.0
393.20932	72.0
393.224976	39.0
393.234741	58.0
393.244537	46.0
393.273895	58.0
393.30127	39.0
395.221222	58.0
484.669708	21.0
489.178711	21.0
564.285828	23.0
601.085266	22.0
606.754089	21.0
618.441589	30.0
727.10022	27.0
732.727356	27.0
740.125305	21.0
808.746643	27.0
815.993652	20.0
834.342285	33.0
847.058472	27.0
852.66449	23.0
907.986389	29.0
924.151001	29.0
965.111389	23.0
1002.253418	25.0
1014.80249	26.0
1028.688721	22.0
1037.495361	29.0
1133.860718	23.0
1183.751465	29.0
1190.397339	21.0
1253.673096	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430817
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430817
SCANS=3913
73.06411	82.627579
79.054535	80.295135
91.053978	102.114594
93.07032	150.401077
107.083092	43.409729
129.073013	66.037308
133.100037	231.054001
135.114532	402.537323
147.114929	206.61026
215.17717	68.429718
239.183258	98.707542
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430819
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430819
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430819
SCANS=3915
41.038624	1212.281006
44.049927	1718.856934
53.038906	3360.21875
55.054497	3696.428711
56.049915	864.722595
65.038773	1963.37915
66.04615	763.315186
67.041534	1509.770996
67.054237	8401.529297
68.049965	2727.908691
69.057648	1200.302124
70.065353	1657.823364
77.038506	9163.767578
79.054199	40608.003906
80.049431	9550.202148
81.057076	1939.131348
81.069878	60506.839844
82.065079	16603.0625
84.080727	2711.325928
91.054482	9752.236328
93.057213	2187.359375
93.069847	5645.373535
94.065193	6454.158691
95.072891	3223.060547
95.085464	5146.508301
96.080795	8377.393555
101.038063	1069.311768
103.054367	1099.627319
105.069885	6183.715332
106.064903	4238.665039
107.073135	1444.604736
107.085243	3829.431885
108.080467	12425.28418
109.08847	1153.57666
109.101158	1487.550415
110.095924	12303.350586
115.054115	7127.477051
116.049141	874.358276
117.069023	1436.998413
118.065086	1319.866333
119.072647	828.033447
120.080688	3406.768799
121.087875	803.824646
122.096237	6774.140137
124.111908	5311.460938
128.049179	12642.729492
130.064789	46250.742188
132.080231	5016.515625
134.096069	16032.886719
136.111603	5816.294434
138.127258	1073.209473
142.064728	34496.15625
146.095627	763.139099
148.111298	1029.105591
154.064819	24182.101562
156.043518	4319.453125
156.080521	35290.558594
158.059647	4455.254395
159.067337	5095.924316
166.06488	8919.118164
166.122467	3821.043213
168.080521	36662.042969
169.075912	8018.632324
170.059753	2872.15918
170.096359	3288.084717
171.091187	2517.382324
172.075546	9016.902344
180.080795	16923.982422
181.088181	2163.916748
182.096603	5113.402832
183.067474	1599.997192
183.091858	6146.219238
184.075684	9807.979492
191.072601	1358.480225
192.080902	4063.710205
193.089203	3062.105469
194.096298	9620.607422
195.091675	3023.160645
196.112274	9582.75293
197.107941	9853.255859
199.086975	949.027588
204.080536	3735.69751
205.088608	2371.281982
206.095871	5943.220703
207.091919	1622.359375
207.103027	1440.516113
208.112228	4983.842285
209.107391	3789.161865
210.128067	1875.92334
212.106827	825.516235
214.123459	1310.654785
217.087662	1510.118286
218.096024	4040.609375
219.092285	1191.732422
219.104355	2896.733643
220.111893	4417.661621
221.107162	5642.114746
222.115555	5127.036621
222.127365	2993.618408
223.123291	10475.50293
224.143814	1725.918457
231.105576	914.156311
232.111725	2729.789062
233.107574	817.510376
233.118393	1050.496948
234.128143	14224.583008
236.143677	3699.25415
238.157654	815.165039
246.128418	3091.435791
247.125061	1224.003052
248.143555	7164.908691
249.139114	2411.965576
250.159195	1390.913818
252.139145	3749.531738
260.143585	885.849915
266.155334	2303.175781
267.185699	2012.659668
275.153961	1107.496338
277.170654	144861.84375
277.191132	4157.250488
295.180695	1476165.5
295.202393	79522.265625
295.259766	1141.108276
295.320312	790.523987
295.34552	1655.666138
295.462738	794.852539
295.580353	1266.902466
295.63504	3378.476807
295.648102	5522.072266
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430820
PEPMASS=655.445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C42H58N2O4/c1-5-26-24-44-19-15-27(26)21-36(44)40(31-14-18-43-35-9-7-6-8-30(31)35)48-38(47)20-25(2)32-10-11-33-39-34(13-17-42(32,33)4)41(3)16-12-29(45)22-28(41)23-37(39)46/h5-9,14,18,25-29,32-34,36-37,39-40,45-46H,1,10-13,15-17,19-24H2,2-4H3/t25-,26+,27+,28?,29+,32-,33+,34+,36+,37+,39+,40+,41+,42-/m1/s1
INCHIAUX=RIDXZABGDLCKHJ-IQGYKOJMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430820
SCANS=3916
95.08551	116.280983
105.071022	86.915474
108.078987	173.88942
110.096199	167.290878
117.070122	132.749863
119.084145	81.827202
121.100998	244.542801
130.06485	791.694885
131.083939	121.372231
134.095337	470.668701
134.096863	106.798912
142.06485	275.300385
143.071533	326.018982
144.079712	211.932831
145.100571	150.822083
147.115479	147.176544
154.064301	423.513702
156.079971	751.338257
161.131302	92.034607
163.146362	82.254311
166.060776	181.169052
166.121902	605.99646
167.07254	292.364807
168.081329	1020.064209
169.075897	521.940186
169.083588	118.74749
171.114807	130.377045
173.132965	149.935349
175.143005	83.729988
175.149582	163.657822
180.079788	347.563263
180.088608	108.298859
182.095169	209.565674
183.086502	131.233505
185.132599	175.012878
187.147919	195.769989
192.079895	144.014908
194.094254	277.973206
196.113342	558.89801
197.10025	122.394753
197.106567	465.832092
199.147903	178.399658
203.141846	89.994888
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215.178848	109.596512
220.113739	169.315979
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222.11586	247.033875
222.126663	364.513489
223.12207	791.477783
232.112411	264.897827
234.126633	1501.50061
235.123337	530.889282
235.131592	295.911163
236.131378	424.178802
236.140717	303.666321
241.191544	110.232597
246.127258	318.443573
248.144119	460.994263
249.136749	288.222565
249.146515	139.827332
250.157867	181.790161
252.139923	114.171974
260.140686	114.490898
265.195435	120.398033
267.18335	137.107513
277.147919	177.549957
277.169281	41373.960938
278.153198	90.842262
278.181732	123.180916
283.240906	204.781021
295.158142	179.780624
295.17981	18924.568359
296.206329	87.648087
301.255463	147.394547
307.242981	260.866364
325.251434	133.227585
619.420959	86.451988
637.43512	163.070862
655.250977	102.019859
655.278992	112.365654
655.317871	87.380112
655.329712	125.318871
655.355896	273.499725
655.372314	161.484436
655.379517	106.8255
655.385864	131.962463
655.400085	368.220978
655.406372	144.378723
655.446289	406803.28125
655.656738	85.366783
656.019653	94.611778
656.035156	144.407486
656.123047	577.433289
656.154846	531.34845
656.401672	95.93663
656.416199	462.478394
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430821
PEPMASS=583.471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C38H62O4/c1-25(2)10-8-11-26(3)12-9-13-27(4)18-21-42-35(41)22-28(5)31-14-15-32-36-33(17-20-38(31,32)7)37(6)19-16-30(39)23-29(37)24-34(36)40/h10,12,18,28-34,36,39-40H,8-9,11,13-17,19-24H2,1-7H3/t28-,29?,30+,31-,32+,33+,34+,36+,37+,38-/m1/s1
INCHIAUX=QFXVXEDVZKCMPX-CBCRNVMJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430821
SCANS=3917
20.592993	22.0
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54.849083	24.0
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112.833435	23.0
122.01915	21.0
167.869675	21.0
186.588608	44.0
222.179794	67.0
255.348419	29.0
361.109924	82.0
365.248444	21.0
372.645203	29.0
384.267059	63.0
387.639801	27.0
389.834106	25.0
389.917908	31.0
399.60379	23.0
400.671539	26.0
401.265778	648.361084
402.587585	28.0
409.178986	36.0
453.2836	71.0
455.757294	25.0
463.337769	48.0
532.691345	22.0
546.326904	28.0
563.310425	40.0
591.85791	33.0
604.529297	60.0
605.179626	33.0
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605.424255	876.684387
605.452271	8012.804199
605.468079	110.234146
605.483032	48.0
605.551025	25.0
606.413757	56.0
646.372803	25.0
678.6203	23.0
770.61615	34.0
771.723083	28.0
785.922791	21.0
823.58313	21.0
1046.899902	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430822
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430822
SCANS=3919
24.057167	27.0
36.913822	21.0
36.980396	21.0
39.022453	253.0625
51.023315	564.34375
53.001541	94.0
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55.016552	102.0
55.019478	84.0
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57.034126	86.0
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58.065559	70.0
61.007828	81.0
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63.02182	434.0
63.024185	169.0
64.029144	976.815002
66.046555	188.0
66.097519	24.0
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68.996544	195.0
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70.942032	171.0
71.030563	124.0
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77.038406	2793.933105
80.009094	21.0
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93.033096	1356.0
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153.053741	492.175568
154.131592	74.0
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188.717377	23.0
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278.039917	25.0
300.30719	21.0
316.870209	23.0
369.490234	29.0
488.013733	31.0
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523.933044	31.0
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593.654785	21.0
602.999573	21.0
702.373535	21.0
749.813721	27.0
750.416321	21.0
954.561096	21.0
1075.809448	24.0
1243.749146	21.0
1270.925781	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430823
PEPMASS=640.544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C42H76O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-47-30-34(29-43)48-39(46)26-31(2)35-19-20-36-40-37(22-24-42(35,36)4)41(3)23-21-33(44)27-32(41)28-38(40)45/h31-38,40,43-45H,5-30H2,1-4H3/t31-,32?,33+,34+,35-,36+,37+,38+,40+,41+,42-/m1/s1
INCHIAUX=SBCWTOJGGMYIEI-TXHCQUJLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430823
SCANS=3920
524.404846	19.371552
699.552673	5029.021484
699.57959	101.267166
699.59375	75.186966
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430825
PEPMASS=490.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)CC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C32H46O6/c1-19(15-29(36)38-23-7-5-20(6-8-23)16-28(35)37-4)24-9-10-25-30-26(12-14-32(24,25)3)31(2)13-11-22(33)17-21(31)18-27(30)34/h5-8,19,21-22,24-27,30,33-34H,9-18H2,1-4H3/t19-,21?,22+,24-,25+,26+,27+,30+,31+,32-/m1/s1
INCHIAUX=CJNMXSHBWZEHCE-KSJCANJNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430825
SCANS=3923
77.038879	464.001831
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109.100403	505.707825
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111.080841	220.165924
117.070045	230.235367
119.084953	1263.034302
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121.10096	1283.564209
123.080177	139.463425
123.115929	381.430206
129.069717	79.34565
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133.100769	1432.88916
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137.095673	268.708862
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145.100433	1067.64856
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147.116531	1909.935791
149.059662	29532.107422
149.095535	247.463882
149.132507	927.729309
151.148193	79.129486
155.084564	216.469864
157.101181	466.001099
159.116943	1929.23938
160.124939	78.521187
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161.132202	2520.92041
163.110794	564.111145
163.148438	1485.098267
167.072327	92.486
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173.094223	121.165337
173.131638	1987.243652
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177.128128	487.978973
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179.1073	448.60434
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185.132141	590.651489
187.147049	1284.075073
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189.163467	1467.831787
191.105637	322.861298
191.144196	177.711655
193.100525	129.707916
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197.131653	533.5979
199.148026	1297.872314
201.128738	240.386856
201.164017	2624.773193
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205.158646	177.807648
209.131409	255.842346
211.14801	293.683472
213.127029	358.602692
213.156906	164.866287
213.163727	1209.196289
215.142288	1241.726685
215.17923	1720.346924
217.123978	133.324585
217.15834	646.43811
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223.148346	278.790466
225.164062	665.554565
227.178925	583.747803
229.157654	849.986389
229.19516	250.195282
231.137451	502.00235
231.171799	111.100723
231.176071	194.217926
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237.163589	479.466217
239.178558	314.161682
241.193771	80.745003
241.197937	266.080566
243.174286	1255.024902
249.16246	263.939606
251.142456	125.37326
251.177017	332.225647
251.185699	132.176041
253.11792	87.178925
253.196259	154.880341
255.141907	81.192299
255.17511	217.776382
255.21077	4902.709473
257.189636	261.573395
259.167908	397.938324
265.196747	433.704102
267.135559	171.42392
267.211578	505.944977
269.154755	224.871765
269.188293	299.203857
279.209442	451.874298
281.225464	2390.783691
283.204437	295.176758
283.241516	13933.325195
295.171112	142.445038
297.224335	229.747513
297.257233	2141.756104
299.200104	157.583603
305.225189	489.872955
307.24173	8424.230469
309.145721	97.442032
309.221405	153.125488
315.158325	271.710602
317.188049	78.170708
323.237152	1383.35144
325.252472	23857.490234
326.259277	87.563553
327.233032	663.359741
329.174652	403.400482
341.172821	397.953064
341.247131	10862.429688
343.188934	85.76535
349.214447	237.705795
355.191589	229.593155
369.199036	88.3871
381.203827	861.115845
395.221527	216.637436
397.24057	82.378395
409.236206	437.100647
413.282288	736.981567
431.294098	1271.651489
435.250763	272.61084
441.27832	258.923065
445.308868	238.157043
459.292053	302.465942
473.303558	463.495026
491.315063	7728.222168
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430829
PEPMASS=543.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GRPIWZQKGIFUEK-BPNNMZLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430829
SCANS=3929
67.054939	122.917427
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255.177078	126.920677
255.211472	858.881958
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265.194824	18892.330078
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273.21936	263.89859
279.210449	2712.679199
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283.206818	2471.476807
283.231628	201.611237
283.242157	3271.780762
292.221771	164.491028
297.221771	168.837524
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325.231232	160.195221
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361.272308	678.44104
397.203339	137.881836
411.210175	61.455196
489.29837	85.553955
507.310242	1347.377686
543.285034	67.832375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430831
PEPMASS=513.318
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC(=O)Cc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=VNEGTSUXSBTYFT-SCWMANCISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430831
SCANS=3931
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430832
PEPMASS=458.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=OOVCLDKPVUADAV-LYHRXPQSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430832
SCANS=3932
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1258.088013	23.0
1263.644531	25.0
1290.653687	22.0
1297.340454	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430835
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COLLISION_ENERGY=N/A
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396.311432	267.57724
487.303955	471.924225
523.329285	577.333069
557.393372	182.876434
559.371582	80.038666
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430838
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430838
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430838
SCANS=3939
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430840
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430840
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430841
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=DXPCTUYMFKRNDP-LYHRXPQSSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430841
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430866
PEPMASS=552.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
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SCANS=3974
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553.366272	6928.97998
571.377991	822.31488
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430868
PEPMASS=589.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=RPPMUEVHODYROZ-ZTOGBMFLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430868
SCANS=3976
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430870
PEPMASS=499.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NANWRELIDMJBBY-VXXVTFETSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430870
SCANS=3978
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430871
PEPMASS=434.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FYIRJXGYMJAALM-VJUKAPSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430871
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435.288818	155.643707
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430874
PEPMASS=466.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=norursodeoxycholic-acid_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CJTAEJMPVLHPJH-WFDLVGPFSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430874
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END IONS

BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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343.152008	848.919067
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361.201599	599.424255
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467.306335	1139.758423
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467.875824	754.677551
485.289917	1663.408203
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430878
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430878
SCANS=3987
86.955482	106.932922
111.078308	91.396278
167.105408	64.670799
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430880
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430880
SCANS=3989
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151.053299	68.941414
153.054794	4663.117188
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430881
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430881
SCANS=3990
37.008049	178.221725
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155.069672	464.008484
164.968811	245.417908
175.965988	130.342972
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430883
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430883
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430883
SCANS=3992
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430886
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430886
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430886
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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223.122818	12172.073242
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232.112183	3252.615723
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236.143097	3331.202881
246.127167	2844.01123
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248.143219	6875.195801
249.138794	3575.646484
250.159042	1226.290527
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260.142731	974.987732
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275.153656	1357.512207
277.170074	146832.109375
277.191284	3693.757568
295.180176	1519608.875
295.20163	80334.15625
295.226837	1121.594116
295.258575	1464.285522
295.320831	989.428772
295.344421	1795.569092
295.461975	892.458313
295.580078	1340.637451
295.634277	3555.500244
295.647797	5465.151367
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430891
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430891
SCANS=4002
29.341366	62.384624
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63.015533	78.33091
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135.007996	55.002911
135.042358	22819.873047
151.051498	90.143692
153.053131	6663.263672
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430892
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430892
SCANS=4003
20.296421	26.0
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906.584961	25.0
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967.312439	25.0
998.083008	25.0
1002.929688	25.0
1023.667542	29.0
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1219.912476	22.0
1224.966187	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430893
PEPMASS=123.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430893
SCANS=4004
51.02235	623.841553
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62.981606	596.198425
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78.982323	91.834885
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430894
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430894
SCANS=4005
37.006641	199.123276
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120.95182	30.753939
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122.034058	448.403412
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123.04229	11128.611328
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165.968414	49.757534
167.03476	90.492203
174.96402	78.999031
183.063171	31.135902
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430896
PEPMASS=271.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430896
SCANS=4008
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430898
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017430898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430898
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143.032867	731.499634
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430899
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430899
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430899
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357.309387	59.0
401.209167	74.0
467.309753	44.0
829.304077	41.0
935.330017	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430900
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430900
SCANS=4013
39.022465	82.914795
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185.131653	1443.397583
187.1465	336.399933
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189.16185	233.206009
191.144806	146.252533
193.097946	24.770216
195.118088	107.66507
197.132339	5130.241211
201.128189	91.487213
201.162811	385.325714
203.145493	139.579498
203.180023	75.811729
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212.159714	25.755829
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213.164444	13328.424805
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223.146866	182.807495
225.164368	746.231201
225.168457	142.180954
227.180328	231.297501
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238.17305	142.567276
253.197891	5962.66748
271.209442	2324.240234
289.183258	53.692604
289.222351	139.595779
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430902
PEPMASS=295.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430902
SCANS=4015
41.038441	843.730225
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44.048943	1234.482178
53.03854	1673.498657
55.053955	1985.608521
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101.037407	571.976257
103.052795	879.00531
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246.13028	1960.028809
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266.158417	2275.817627
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275.158478	688.945129
277.174072	95986.9375
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295.165863	513.465088
295.185028	997281.5
295.206085	45129.433594
295.349304	798.452515
295.584656	623.68866
295.638885	2225.256836
295.653015	3149.744629
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430903
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=DGZXRHZOTPZVPD-UXYRZSKGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430903
SCANS=4016
349.109314	65.168427
429.263794	560.106567
501.194092	52.056141
501.284729	677.274658
501.320221	54320.175781
502.343201	161.330338
503.763153	29.278599
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430904
PEPMASS=683.441
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccnc2ccccc12
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INCHIAUX=NTOGRRKKVBJUCH-IGXGPFQHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430904
SCANS=4017
168.074966	69.142433
168.081375	65.225929
277.172577	556.349182
350.988953	58.470528
683.440918	4786.227051
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430905
PEPMASS=611.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-36(43)17-14-28(5)31-15-16-32-37-33(24-35(42)39(31,32)7)38(6)20-18-30(40)22-29(38)23-34(37)41/h10,12,19,28-34,37,40-41H,8-9,11,13-18,20-24H2,1-7H3/t28-,29+,30-,31-,32+,33+,34-,37+,38+,39-/m1/s1
INCHIAUX=CYLNDMDCZMSTBM-BFVJHGLVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430905
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199.147614	2788.69043
201.12915	242.363922
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209.11824	3872.991943
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211.14859	2116.547363
213.164474	6269.875488
215.142761	1389.326416
219.137604	550.662659
221.152557	248.399307
222.222412	851.243164
223.149139	946.971741
225.128448	1316.761963
225.164474	2828.704346
227.144485	2949.945312
227.180969	424.543732
229.159561	612.949524
231.139328	1192.047729
231.175125	4221.39502
233.155212	420.962738
235.150604	760.120239
237.164581	373.215057
239.143723	891.642944
239.180054	1033.523804
241.158875	347.91803
241.196533	825.719421
241.198975	364.634552
243.139969	30572.554688
245.155319	9990.711914
247.173401	314.37735
251.180145	551.918213
252.186935	373.437347
253.160919	2800.387695
253.198502	673.474548
255.178726	343.863251
255.212799	290.462769
257.15625	2070.496094
259.172607	1350.164307
259.208221	878.190247
261.186493	213.556183
267.17746	468.093964
271.172028	9538.883789
277.197876	684.74231
279.177917	316.638123
279.21051	389.128937
281.054565	214.178314
281.194855	276.090393
281.231659	391.11377
283.174988	250.519363
285.188171	5259.033691
287.204224	565.018066
289.183685	274.386932
291.212769	943.495972
293.193695	556.555481
293.229279	1532.79834
295.209045	2652.33252
297.188843	2115.700684
299.204163	1063.244019
307.245697	40601.894531
311.204926	1320.13855
311.239014	474.703125
313.2164	640.538086
317.230072	4159.980469
325.220551	239.909195
325.256561	10165.205078
335.219727	253.670242
335.240845	33767.964844
343.267578	2414.811768
353.227417	662.2854
353.251526	250725.5
353.274963	5134.416504
353.749146	452.420197
355.0737	244.984055
371.262207	123492.125
371.285797	1052.400757
389.273102	230652.125
389.297241	8173.594238
389.817902	1283.672852
407.242981	267.687805
407.265869	387.787445
407.283081	210819.03125
407.307861	6237.65332
407.841095	1150.859375
628.491272	1042.862305
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430908
PEPMASS=475.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H46O5/c1-17(2)11-13-34-26(33)9-6-18(3)21-7-8-22-27-23(16-25(32)29(21,22)5)28(4)12-10-20(30)14-19(28)15-24(27)31/h11,18-24,27,30-31H,6-10,12-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
INCHIAUX=LSLIERIFBLVUQZ-RIVYKNMTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430908
SCANS=4022
258.124969	44.739544
275.152832	82.974258
353.252014	247.268112
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430911
PEPMASS=477.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1
INCHIAUX=NHHGGMFSLITSLS-LDONNGNLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430911
SCANS=4025
27.949141	27.0
30.209488	27.0
56.488865	30.0
60.763409	30.0
64.558846	28.0
66.512558	23.0
73.212166	25.0
86.602379	24.0
87.960182	38.0
88.531174	23.0
106.306175	37.0
118.127083	21.0
118.589714	21.0
121.099876	47.0
157.106705	38.0
160.358658	24.0
161.089172	67.0
163.801743	34.0
175.1474	102.0
186.220749	24.0
189.129623	71.0
192.561859	28.0
200.156357	79.0
202.9608	34.0
225.166443	107.0
225.524902	29.0
231.175766	56.0
239.118988	26.0
240.180588	59.0
243.137833	68.0
245.157501	48.0
252.196503	84.0
275.918518	24.0
278.850159	27.0
287.684479	25.0
295.217194	60.0
301.216492	37.0
335.243164	85.0
351.937836	29.0
353.210602	62.0
353.25119	445.0
354.441071	27.0
368.240509	25.0
371.257202	163.212128
389.274963	92.0
424.337463	50.0
436.192902	21.0
441.343018	46.0
460.357697	51.0
479.652344	22.0
482.823181	35.0
494.734894	29.0
550.663086	30.0
589.233154	23.0
698.776489	21.0
700.650452	21.0
742.58252	22.0
816.7099	23.0
840.698364	28.0
903.552246	22.0
911.306213	23.0
999.572083	29.0
1042.779907	22.0
1058.82251	35.0
1109.882568	23.0
1112.928467	23.0
1163.255127	21.0
1178.200073	27.0
1181.948608	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430913
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430913
SCANS=4027
38.014553	103.658165
39.022736	917.089478
43.007683	63.491722
43.017635	13916.398438
43.54945	45.86219
50.014614	812.247009
51.022575	4540.384277
51.030102	89.277855
53.001514	352.235504
53.037983	1383.203125
55.018173	505.340057
63.023346	509.502716
65.038452	1459.813232
68.996925	3747.0979
74.014702	80.833557
75.02063	48.014317
75.025101	116.030876
77.038483	26873.982422
78.046196	399.596741
79.054047	3737.582275
80.059502	66.292168
81.033875	415.455597
83.048599	153.489487
89.040115	208.909622
91.054077	83.857719
93.03315	651.192932
105.043472	70.152122
107.048531	33333.433594
111.043655	1502.240112
135.043152	13076.130859
135.991516	88.664871
153.054108	3561.165039
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430916
PEPMASS=479.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-23,26,29-31H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,23-,26+,27+,28-/m1/s1
INCHIAUX=KACDBRCUSNMTPP-IARLFSMRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430916
SCANS=4032
81.06929	94.110283
91.056419	53.587025
93.071121	145.706299
101.060143	77.532982
105.06913	370.357666
107.084488	128.836716
109.101006	121.64109
111.078941	80.704979
113.060081	45.000046
117.069977	83.00209
119.085258	214.989182
121.100197	194.914932
123.078438	45.0368
123.114998	186.146988
125.094864	98.784836
127.073486	526.520752
128.060623	40.610867
131.083542	181.164078
133.099777	210.267853
135.114883	70.565025
139.069061	64.929924
143.084625	219.063187
145.099594	739.634155
147.116333	496.420746
149.13092	139.80571
155.082397	209.051758
157.100937	216.729324
159.081696	164.885666
159.116516	724.292603
161.095215	112.17128
161.130753	118.244652
161.132553	225.184738
163.109909	265.181091
163.145523	106.429092
165.126831	163.393906
169.101135	143.366928
171.115631	289.137939
173.133545	124.289536
181.099564	66.886909
181.122467	93.194389
183.116913	304.599976
185.117828	53.952911
185.130386	93.667313
187.113617	162.945129
187.148651	162.5215
189.129623	146.562576
191.106506	350.579803
195.118286	168.744629
197.132462	1126.937622
199.149902	707.414001
201.164505	218.123062
205.12207	74.406303
207.13887	39.898045
209.119537	75.299393
209.13472	219.07428
211.147797	517.242432
213.165298	960.404175
215.143295	230.466705
219.142502	91.500732
221.131317	56.318001
223.146271	83.15313
225.129852	229.418777
225.163361	446.928223
227.143127	258.641205
227.146362	235.882111
229.159576	74.488953
231.139359	117.000458
231.177689	278.9935
235.151581	458.578705
237.165436	53.304852
239.146072	196.845169
239.180893	542.028748
241.159851	279.497864
241.197617	125.925934
243.141434	3661.58374
243.158768	35.43734
243.184021	62.953213
245.15564	904.952698
249.164734	69.092415
251.181229	238.757065
253.162399	238.085663
257.157318	170.405731
259.171997	210.618744
261.186005	112.334274
267.179199	171.605728
269.157501	34.083633
271.173462	909.607483
275.182007	90.338913
277.199585	169.289627
279.175842	85.49781
281.237183	56.827293
283.205017	61.285915
285.188416	626.164734
291.208344	190.126404
293.228546	144.227356
295.204193	174.889328
295.21344	400.495575
297.191528	219.429977
299.202301	142.4095
305.23233	37.61198
307.216156	34.647079
307.245514	3697.081055
311.201599	123.014313
313.220093	89.448814
315.20343	124.167511
317.229736	576.671265
325.257904	800.983337
335.24173	3215.124023
343.268951	174.755478
353.23349	87.845505
353.251678	12536.804688
371.262329	3600.605957
371.295258	57.448494
389.273102	2608.787354
425.307983	518.379272
443.320068	1970.406738
461.300476	121.270416
461.328888	10097.276367
479.321411	38.026939
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430919
PEPMASS=491.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)C(C)C
INCHI=InChI=1S/C30H50O5/c1-7-25(17(2)3)35-27(34)11-8-18(4)21-9-10-22-28-23(16-26(33)30(21,22)6)29(5)13-12-20(31)14-19(29)15-24(28)32/h17-25,28,31-32H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23+,24-,25?,28+,29+,30-/m1/s1
INCHIAUX=WDPUNGGWZAMMON-NFUYAAKCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430919
SCANS=4036
107.083252	68.455597
161.130905	125.216515
210.134476	62.98634
307.24411	116.291656
335.239563	78.605881
353.250275	360.31485
371.259399	92.806358
389.275482	107.865456
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430921
PEPMASS=533.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C33H56O5/c1-6-8-10-24(11-9-7-2)38-30(37)15-12-21(3)25-13-14-26-31-27(20-29(36)33(25,26)5)32(4)17-16-23(34)18-22(32)19-28(31)35/h21-28,31,34-35H,6-20H2,1-5H3/t21-,22+,23-,25-,26+,27+,28-,31+,32+,33-/m1/s1
INCHIAUX=MPNFMTNAHJWEND-FLRCPEAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430921
SCANS=4038
91.054543	151.307037
93.070206	224.299118
95.085602	548.987854
99.043579	219.827972
101.059822	345.571869
105.068314	607.44928
107.084724	899.751038
109.100273	827.878906
111.07946	149.387711
115.053711	202.374374
119.085014	718.348816
121.09993	633.800659
123.079567	259.577484
123.117111	184.630203
125.094795	355.680725
129.068085	330.005554
131.084656	746.116333
133.099136	742.528992
135.080246	211.810287
135.112473	184.887665
135.116821	289.6008
141.088867	141.789612
143.083771	687.535767
145.099548	2224.739014
147.079803	218.536942
147.115936	3101.588623
149.095032	324.283875
149.130127	389.801025
151.11058	203.400787
155.086716	153.175446
157.100311	1310.682617
159.079391	210.435593
159.115372	1821.485718
161.095734	216.335175
161.131149	2146.515137
163.110352	1293.384399
163.147964	484.87146
165.090454	238.274734
165.125153	360.30246
169.101318	800.882141
171.116974	1324.529541
173.132278	575.125244
175.110764	225.472275
175.148071	484.947754
177.090286	141.644135
177.129105	181.300629
179.103409	183.636292
181.100388	146.47937
181.121964	514.118469
183.116104	885.473633
185.096161	158.246613
185.131592	1551.067871
187.111313	306.406372
187.147797	856.857971
189.125977	262.785187
191.106094	2480.057617
193.121048	416.201447
195.116135	439.093109
197.132675	4036.368652
199.10881	148.361084
199.147964	3329.039062
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203.142715	242.565109
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207.116699	191.124176
207.137848	269.292938
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215.144455	895.877563
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223.149155	836.621704
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227.14415	2732.892578
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229.159653	702.838501
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233.155151	446.525757
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243.159286	165.220551
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252.188629	390.336792
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261.169342	335.167999
265.198029	450.917206
267.174805	160.887314
267.181152	512.168579
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281.194061	181.586212
283.170654	243.945084
283.207794	171.219986
285.188232	3208.184326
291.212463	860.308777
292.224701	196.148285
293.197144	368.401978
293.228851	1094.089478
295.208984	1483.802979
297.18869	1433.463623
299.204773	746.734802
305.229553	213.695511
307.205048	144.744583
307.246429	26568.605469
311.204102	1021.907654
311.239838	509.560913
313.215668	211.285156
313.221069	436.170288
317.229187	2469.414062
325.219086	278.020416
325.256592	6463.72998
335.241333	20765.009766
343.267853	1224.403687
353.226593	202.010681
353.252502	136255.546875
353.274872	2281.492676
353.749542	182.411636
371.245483	163.399734
371.26297	45550.332031
389.272949	48223.890625
407.283112	10378.165039
533.416809	169.65802
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430924
PEPMASS=519.405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H54O5/c1-6-7-8-9-10-21(3)37-29(36)14-11-20(2)24-12-13-25-30-26(19-28(35)32(24,25)5)31(4)16-15-23(33)17-22(31)18-27(30)34/h20-27,30,33-34H,6-19H2,1-5H3/t20-,21?,22+,23-,24-,25+,26+,27-,30+,31+,32-/m1/s1
INCHIAUX=JEKASLITBVKULJ-IZXDFHRZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430924
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430924
SCANS=4042
107.084717	134.118484
121.100777	165.246796
147.079803	92.877586
157.100723	125.757141
159.063431	432.128571
159.116501	295.685974
161.132019	162.261597
163.109055	75.679161
169.100327	152.107605
185.132095	99.217171
187.147415	53.875622
191.106506	154.537933
197.135834	152.512314
209.118637	174.498947
211.149063	221.734467
213.162277	143.866394
213.165436	187.095551
215.144623	102.723595
217.126266	74.369202
225.128159	141.196457
225.165787	114.920052
227.142105	328.586304
227.179703	49.168808
239.184204	57.491611
243.139526	1400.266357
245.155365	313.099487
251.181	97.202362
253.160629	113.994896
253.19487	119.769989
271.17157	710.80481
285.188507	117.860809
295.203644	152.5439
297.186371	57.107601
307.246246	1949.711548
311.205017	106.708778
317.233826	180.409698
325.25528	337.372192
335.241119	1434.842651
353.252838	10213.65918
371.263062	2689.479248
389.272736	1869.928589
407.282013	497.682953
483.384613	107.152031
518.376221	136.253403
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430925
PEPMASS=545.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-deccen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h11-12,23-29,32,35-36H,5-10,13-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,29-,32+,33+,34-/m1/s1
INCHIAUX=OQKGFXYQLIKBOE-QBUNMYAWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430925
SCANS=4043
72.638367	92.0
83.085983	271.0
91.051064	81.0
99.042824	147.0
121.10096	143.0
123.079079	188.142853
125.098656	84.0
128.058014	111.0
129.064865	98.0
131.084747	117.0
133.100967	95.0
135.11618	141.0
139.147675	84.0
141.068848	78.0
143.08197	165.0
145.09491	206.112244
147.115829	368.0
147.500427	74.0
150.135208	77.0
152.058762	104.0
156.08313	74.0
157.100037	273.0
159.115356	97.0
161.131149	175.0
163.109772	181.0
167.085327	83.487808
169.100616	123.5
173.131821	114.0
175.076889	76.0
175.149338	121.0
179.106583	94.0
179.144882	78.0
182.105667	83.9086
183.12204	76.0
185.132874	195.625
187.148331	230.0
189.164902	139.0
191.110031	161.0
195.118378	81.0
197.131958	397.796051
199.138611	88.0
199.148376	391.068848
205.121109	211.0
205.159592	143.0
209.117126	291.0
209.122971	191.0
211.112396	188.0
211.145721	181.458328
211.14772	153.0
213.165298	790.02002
215.142044	104.0
215.147171	210.0
216.197815	100.0
223.151016	95.0
224.154861	77.0
225.162125	183.860123
227.144958	401.0
231.170212	90.0
231.176544	440.0
235.152039	318.5
239.180023	135.0
241.160416	196.0
241.197006	95.0
243.139954	2725.023193
243.15358	117.0
243.167435	83.0
244.139557	110.0
245.156738	845.0
251.185135	138.868423
251.194656	84.0
253.159225	157.184204
255.177353	117.0
255.214935	128.0
257.156647	467.964294
259.206421	77.0
261.165314	185.0
265.160797	77.0
265.196136	88.0
267.175018	161.720001
271.171936	1143.156494
279.174225	163.0
279.183441	85.981133
279.211334	105.0
279.220825	112.545456
283.248444	94.0
285.191315	419.035187
286.190308	75.0
287.203888	150.0
291.212219	104.0
293.229065	123.0
295.202637	310.005951
295.20816	474.137695
297.185303	547.0
297.193817	231.0
299.205963	216.0
306.235809	106.0
307.246521	4352.924805
311.205414	88.0
313.226074	120.0
314.224548	105.0
317.231384	329.0
325.257324	1406.54895
335.242645	2967.04248
336.242828	426.0
343.265442	253.784363
343.272491	83.215645
343.274963	111.0
345.250885	89.0
352.372955	87.0
353.227783	165.0
353.251984	25661.310547
371.262421	9717.755859
371.282867	151.372879
371.307861	82.0
389.272736	13229.893555
407.265045	137.0
407.283081	4821.419434
407.303467	89.0
545.403931	1987.163086
545.445312	79.0
546.402771	112.264809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430926
PEPMASS=547.435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C34H58O5/c1-6-7-8-9-10-11-12-23(3)39-31(38)16-13-22(2)26-14-15-27-32-28(21-30(37)34(26,27)5)33(4)18-17-25(35)19-24(33)20-29(32)36/h22-29,32,35-36H,6-21H2,1-5H3/t22-,23?,24+,25-,26-,27+,28+,29-,32+,33+,34-/m1/s1
INCHIAUX=OKCSFBSGXTYRRZ-CBXWLCHGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430926
SCANS=4044
91.054893	131.202225
93.06974	151.070908
95.08564	224.987564
105.069176	249.310593
107.08474	360.716797
109.100586	270.954559
117.068352	113.822807
119.08432	220.363037
121.100685	324.109314
123.079086	163.431259
123.115852	115.085472
125.095886	142.432312
129.068237	173.484146
131.084396	424.128906
133.099396	239.242645
135.115082	123.59713
143.083969	245.907822
145.099716	1041.140625
147.115723	1427.981323
149.095551	111.045471
149.12999	203.231842
151.111298	180.007553
155.084351	109.783401
157.099518	487.559357
159.115402	726.624634
161.131516	1071.736816
163.107285	135.315643
163.111588	371.239929
163.146957	197.908768
165.126373	197.741058
169.099777	262.429565
171.115906	404.899414
173.094696	119.935219
173.133728	259.356262
175.148224	180.994827
177.126862	118.723526
181.122147	359.203705
182.109589	113.806335
183.117126	533.887329
185.096069	113.910713
185.132111	865.931213
187.148407	240.437622
189.128311	152.409195
189.163177	139.233215
191.106216	1367.702148
193.121765	441.750397
195.115158	186.163361
195.12175	274.343506
197.132019	2021.492432
199.110992	126.476753
199.148071	1491.727905
201.163406	356.330139
205.123718	227.47673
207.118454	116.88269
207.137466	180.785751
209.117569	1322.588135
209.132187	512.812805
211.148331	827.610413
213.164612	2677.846924
215.143738	396.942383
215.181458	106.129646
219.136917	119.918686
223.13414	116.47229
223.148926	359.586975
225.128922	551.431152
225.165115	1365.98999
227.14418	1219.899902
227.180038	309.414673
229.12236	110.170753
229.160355	249.379349
231.140915	364.899353
231.175842	1339.86377
233.154526	167.020645
235.150177	489.847626
239.146408	254.539871
239.173859	118.169891
239.182953	357.751373
241.159119	381.97403
241.197571	320.123566
243.139847	11999.173828
244.139175	143.706192
245.148209	113.641617
245.156265	2963.576416
249.164825	179.18782
251.181732	363.755188
252.190125	260.774109
253.160706	1284.431152
253.197845	509.786133
255.214462	189.433792
257.156219	773.017334
259.170013	635.388977
259.208649	270.479889
261.167755	113.186485
261.186493	105.547905
265.196045	199.218002
267.177246	224.384674
269.154022	124.70459
271.172333	3674.20166
273.18927	124.414093
277.196747	141.483978
279.175995	195.053146
279.212219	241.611649
281.22879	113.135628
283.171173	133.911011
285.188324	1545.251953
286.195221	102.271362
287.203217	174.711929
291.214935	382.700134
292.217987	126.633881
293.188873	138.12709
293.196472	223.262329
293.230591	709.190918
295.210175	1207.782593
297.187439	736.152344
299.202972	500.28537
305.23349	122.961494
307.245789	16638.228516
311.206543	425.009064
311.239136	329.838837
312.20401	107.153976
313.218475	172.03923
317.230896	1687.278198
318.239075	102.637024
325.256866	4304.085449
326.264099	148.21434
335.241425	13670.202148
343.26709	851.009033
353.226471	220.479019
353.252014	91828.960938
353.275787	1101.760498
371.262421	31232.701172
389.272949	32218.367188
407.282898	7038.952637
511.41748	297.689362
512.419861	145.232849
547.395325	107.86219
547.406738	257.652924
547.435913	438.8909
548.440125	154.771423
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430927
PEPMASS=668.54
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C43H76O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-38,41,44-46H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38-,41+,42+,43-/m1/s1
INCHIAUX=PTWNIFMYDGHJFI-WETDOQHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430927
SCANS=4045
357.285492	79.498917
371.296539	102.930412
429.266632	107.693062
726.339661	25.13673
726.71582	20.00466
727.037415	57.557171
727.055908	47.449162
727.103333	37.754578
727.152954	47.481136
727.17865	35.209953
727.198914	39.660469
727.214539	46.010715
727.249146	52.418545
727.376648	64.93119
727.405273	128.871994
727.50647	659.93335
727.549072	164754.875
727.67572	35.0844
727.747192	26.906694
727.773743	71.486732
727.788513	22.639944
727.924133	27.603649
727.938599	56.624554
727.955017	86.481461
728.010071	58.024715
728.033142	53.809422
728.080994	23.636141
728.119202	36.10825
728.184082	76.010307
728.290588	517.550537
728.388367	24.406128
728.478699	52.192368
728.508423	102.331047
728.513123	241.27066
728.813538	76.02887
729.137268	20.931198
729.174561	32.781551
729.218262	27.389452
729.755127	23.376282
730.003296	15.057658
730.309509	20.020048
730.440552	31.790703
730.561768	18.943672
730.604431	19.094839
731.243469	21.466053
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430929
PEPMASS=705.566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C43H76O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-38,41,44-46H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,38-,41+,42+,43-/m1/s1
INCHIAUX=PTWNIFMYDGHJFI-WETDOQHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430929
SCANS=4047
297.281799	1898.911621
321.262634	113.51252
339.272034	352.674133
353.255493	236.083008
357.285645	71.098419
371.264465	178.341888
389.271912	130.597946
415.323792	44.388115
653.548157	538.8797
687.554993	518.084961
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430934
PEPMASS=491.375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12k_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25-,28+,29+,30-/m1/s1
INCHIAUX=LTYIDYDAOHLHPU-PPJIQSSTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430934
SCANS=4053
67.054802	75.668465
81.069687	114.968391
85.100594	124.130959
93.069725	254.388367
95.085205	299.81427
105.067757	258.953186
107.084915	295.310913
109.098877	108.825089
109.102203	200.376495
119.085442	297.392609
121.099197	196.808243
129.067749	102.030022
131.083588	147.45639
133.09967	290.682648
135.078461	57.334305
135.113083	110.668045
143.084778	152.708252
145.100006	759.984436
147.11647	717.396362
149.094986	161.515289
149.131439	202.619476
151.073593	79.846809
155.08255	57.400871
157.100266	224.085663
159.080566	67.129578
159.115768	486.205536
161.095139	70.003212
161.131027	444.712616
163.110413	236.150986
163.116745	75.674088
163.14679	80.77755
169.100266	142.081314
171.117096	300.676392
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389.273163	4861.408691
407.284454	971.777832
455.356232	97.509338
491.371582	144.250427
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430935
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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423.329315	6322.625
441.340302	7315.853516
459.351562	1084.0
477.360626	1009.411438
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430936
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430936
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END IONS

BEGIN IONS
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PEPMASS=384.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430939
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LGWDBNNCYKGKFM-DFAIRORGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017430941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430941
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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441.30307	1798.362915
459.312866	5107.319336
477.321136	266.523407
END IONS

BEGIN IONS
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487.343384	1071.077637
505.352509	2660.088867
505.359467	73.576233
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430957
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017430957
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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447.314301	4222.747559
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430965
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017430975
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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435.22168	61.430729
477.264954	1578.832642
495.276459	5440.63916
513.257507	60.934219
513.284912	5831.129395
531.296265	4187.766113
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430979
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443.297241	7624.92334
461.307068	7604.107422
479.317657	2588.364258
497.326294	3270.443115
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430981
PEPMASS=497.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017430981
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479.317657	2588.364258
497.326294	3270.443115
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017430983
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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677.401184	63.0
677.476318	187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430998
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017430998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430998
SCANS=4135
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174.966507	166.084152
183.065231	85.396515
END IONS

BEGIN IONS
TITLE=CCMSLIB00017430999
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
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SPECTRUMID=CCMSLIB00017430999
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017430999
SCANS=4137
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431001
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431001
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431002
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017431002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431002
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431004
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017431004
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263.181702	238.305618
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325.256348	4010.929688
335.223602	224.31662
335.24115	13873.685547
343.268219	818.782043
353.25177	55013.222656
371.262573	12530.601562
389.271881	3313.803955
407.280853	329.709717
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431005
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431005
SCANS=4143
39.022472	101.067009
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177.128098	178.456253
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203.143402	137.718735
209.133591	165.349365
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213.164886	15757.676758
215.143738	502.003296
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225.165039	715.842224
227.14209	30.64365
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229.160461	794.610901
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238.170654	253.367523
243.174545	26.878828
243.214783	77.980415
245.128693	66.276642
253.197556	6978.938965
271.209015	2316.807373
289.219604	387.642517
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431007
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431007
SCANS=4145
44.049259	1082.528442
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56.048782	573.416565
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142.064041	18669.058594
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186.090515	850.543152
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210.128891	1386.768921
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214.124283	902.096924
217.090042	890.724731
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219.091217	640.73822
219.105362	2485.189697
220.113693	2521.097412
221.108612	3177.945557
222.117096	3022.860596
222.129715	1912.476685
223.124435	7718.367676
224.145874	1268.923218
232.113556	2570.2854
233.120697	792.078613
234.129944	9823.550781
235.135559	681.604431
236.144699	2684.199463
238.161713	689.386841
246.130508	2109.453125
247.127029	843.525269
248.146378	5060.035645
249.142395	1774.345703
250.160446	846.189636
252.141342	2302.378662
260.146332	644.383728
266.158386	1786.52124
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275.158783	563.21698
277.173889	103873.351562
277.195221	2144.402344
295.184662	1149437.375
295.206024	56362.019531
295.349701	1010.008057
295.465851	537.583496
295.584229	781.987793
295.639008	2473.883301
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431008
PEPMASS=172.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-amino-6-bromopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=BrC1=CC=CC(N)=N1
INCHI=InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)
INCHIAUX=BKLJUYPLUWUEOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431008
SCANS=4146
43.041344	72.404541
44.034729	103.179443
50.014606	238.967911
67.040962	1191.859009
67.045807	181.15007
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76.018044	2304.842285
77.024803	332.224579
93.044838	897.429077
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105.928261	172.427231
128.932663	386.266754
155.943298	4995.657715
172.970581	6758.028809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431009
PEPMASS=120.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C12=C(NCC2)C=CC=C1
INCHI=InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
INCHIAUX=LPAGFVYQRIESJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431009
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431009
SCANS=4147
39.023521	370.619354
50.013588	136.111801
50.016846	47.211018
51.022526	2487.100098
51.027634	71.525314
60.973064	109.509926
63.022869	90.861481
65.037788	387.21991
74.013069	107.690155
75.02417	187.114212
77.038147	8146.653809
78.03212	101.509926
78.035049	129.556091
78.984314	624.049011
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91.055038	988.990051
92.050133	791.230347
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93.069885	609.989197
102.046646	351.154541
103.054077	5989.921387
104.04921	664.044006
117.057457	33.788982
118.065224	1621.233887
120.080032	9413.636719
121.075951	96.540703
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431011
PEPMASS=425.371
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_isoamylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H51NO3/c1-18(2)13-15-30-27(33)11-6-19(3)23-9-10-24-22-8-7-20-16-21(31)12-14-28(20,4)25(22)17-26(32)29(23,24)5/h18-26,31-32H,6-17H2,1-5H3,(H,30,33)/t19-,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
INCHIAUX=YDMFBNSNJMJBGK-DPPLSPNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431011
SCANS=4149
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384.332245	21.0
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412.954407	23.0
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426.266571	48.0
426.376221	582.049316
427.285675	102.0
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500.44101	23.0
507.880005	29.0
530.058289	22.0
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620.793945	31.0
657.354309	25.0
692.128601	21.0
697.36377	21.0
750.483826	21.0
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846.351379	21.0
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1165.745483	23.0
1231.961548	21.0
1234.948486	22.0
1255.349854	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431013
PEPMASS=462.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H51NO3/c1-18(2)13-15-30-27(33)11-6-19(3)23-9-10-24-22-8-7-20-16-21(31)12-14-28(20,4)25(22)17-26(32)29(23,24)5/h18-26,31-32H,6-17H2,1-5H3,(H,30,33)/t19-,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
INCHIAUX=YDMFBNSNJMJBGK-DPPLSPNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431013
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431013
SCANS=4151
69.06974	263.374359
72.04364	1172.037354
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88.111916	2869.290283
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100.075943	136.206894
105.070068	799.186035
107.085464	736.36554
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111.115997	139.078903
114.091316	1084.039307
119.083794	671.29541
121.100288	1422.831665
123.11525	172.351547
126.126328	122.19725
128.106216	2264.390625
131.084106	196.601395
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133.099442	1212.822876
133.105255	121.952179
135.115662	1781.820801
142.121826	1453.115234
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154.118713	178.16745
156.138641	381.935364
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169.101929	106.073349
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170.15303	14616.546875
170.165451	154.097595
173.093872	126.330803
173.131729	860.83783
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175.147903	926.719482
177.125214	614.083618
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184.168655	1371.361694
185.130661	178.492554
187.147293	1001.340454
189.12738	197.064102
189.162766	714.828979
191.141373	216.067795
196.169205	1658.14209
198.184387	689.146912
199.145782	232.962601
201.163574	1702.385986
203.143387	366.436768
203.17804	592.947937
210.185135	1333.610962
211.146576	620.945312
212.201065	1278.003418
213.163345	416.806427
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215.179428	2909.0271
217.159027	222.050171
217.19548	205.933334
222.186234	363.652557
224.201553	1420.772461
225.164444	247.193756
226.171783	108.232742
226.210556	172.712158
226.216614	392.623627
227.180191	135.210403
229.159134	600.531433
229.195419	1125.776367
231.17627	448.159088
236.202621	811.907593
238.217697	716.784424
239.183151	163.776443
241.196136	311.80481
243.174744	238.396622
243.212601	820.177612
248.199615	208.637344
250.217728	570.696411
252.233582	418.288116
255.211258	147.874054
257.195312	244.094101
262.217743	315.372681
264.234222	1943.814575
266.25	657.365601
274.216919	129.349503
276.234497	559.886108
278.250977	851.039978
280.263824	332.855347
283.21048	115.755699
290.24884	280.76474
290.253784	253.424896
291.256012	169.015198
292.267975	504.788177
297.26062	1316.186768
304.265778	655.246216
306.283112	660.674316
311.277435	132.276154
316.268372	1718.271851
318.281799	1366.300903
320.298218	375.643951
321.261139	615.632385
321.302155	202.611053
330.283325	721.851135
332.298645	566.411682
339.260284	154.358124
339.272491	2060.131836
344.298706	879.631287
346.31424	164.419342
370.314331	306.50589
384.327057	293.544189
385.33017	143.608994
426.348663	589.623291
426.376007	87590.734375
444.350525	163.8685
444.371918	128.123856
444.386322	55284.378906
462.396393	17965.667969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431015
PEPMASS=448.381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO3/c1-17(2)16-29-26(32)11-6-18(3)22-9-10-23-21-8-7-19-14-20(30)12-13-27(19,4)24(21)15-25(31)28(22,23)5/h17-25,30-31H,6-16H2,1-5H3,(H,29,32)/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=PFOASAPQXOSIIM-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431015
SCANS=4154
59.921871	94.0
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100.053444	90.0
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107.083214	335.792938
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145.100143	308.954987
147.114441	822.454529
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149.132507	296.0
156.13797	4066.867676
159.115921	519.0
161.130859	846.142883
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170.153351	561.0
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175.110184	121.0
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177.129776	387.0
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187.147812	217.0
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198.136292	94.0
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201.163513	1021.614685
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302.25177	1389.0
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412.338959	144.725006
412.361359	36267.046875
430.370819	3401.015625
448.381073	502.142853
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431017
PEPMASS=132.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-metylindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CNC2=C1C=CC=C2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431017
SCANS=4157
30.005013	29.0
89.039719	51.0
105.046738	91.0
110.169914	27.0
117.053482	86.0
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129.056091	28.0
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139.505249	26.0
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190.449951	37.0
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224.991943	21.0
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381.538513	27.0
436.135315	21.0
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570.303467	28.0
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1080.158569	27.0
1104.841675	21.0
1186.164062	24.0
1267.165161	27.0
1269.213623	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431018
PEPMASS=476.411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H53NO3/c1-5-6-7-8-17-31-28(34)14-9-20(2)24-12-13-25-23-11-10-21-18-22(32)15-16-29(21,3)26(23)19-27(33)30(24,25)4/h20-27,32-33H,5-19H2,1-4H3,(H,31,34)/t20-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
INCHIAUX=QBKBORJXWCIYDL-KJJSHBOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431018
SCANS=4158
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290.249481	408.943176
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297.258667	694.370544
304.266632	555.872131
306.280365	612.101807
318.282684	568.216003
320.297302	264.6073
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330.284027	1194.694336
332.299408	1036.484009
339.272797	3801.065186
344.298737	890.588623
346.31369	489.656403
346.322937	173.267151
358.314148	515.677551
360.322662	69.184113
360.332581	116.484085
384.33139	162.381027
422.383209	260.273987
440.363434	229.70462
440.391418	54291.890625
458.401154	6388.408203
459.388855	100.441841
476.409637	839.597412
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431019
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl vanillate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(C(OC)=O)=CC=C1O
INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431019
SCANS=4160
39.023052	824.68689
51.022392	2564.311768
53.038414	1913.380615
56.941723	211.745163
65.038399	2439.4375
68.997414	185.758759
72.935707	18.460566
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79.016418	415.084534
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80.025528	2508.255615
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153.017578	1266.343994
167.03334	81.712967
168.038757	566.719971
174.963913	269.864868
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431021
PEPMASS=542.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)ccc1O
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INCHIAUX=UHQCMXLGQRJQEW-APMYDVHBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431021
SCANS=4163
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149.130859	481.598145
151.062531	88.0
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155.083511	90.0
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168.100906	5335.399414
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276.162048	436.443787
278.175323	82.0
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290.178772	372.92569
292.194519	141.071426
293.176575	111.0
295.249664	189.793045
297.224823	158.0
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302.178284	196.0
304.190887	442.443817
316.19519	369.0
321.260834	1033.288818
330.207825	332.745087
339.27243	2483.476807
342.207794	203.150681
342.216309	149.0
344.223083	698.692322
346.24588	160.0
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357.287537	84.0
358.237915	462.0
370.238617	138.0
372.256744	279.0
386.274719	90.0
396.256653	298.808502
398.271423	296.0
410.268921	352.76001
412.288086	377.0
488.351013	186.278183
506.345306	201.595963
506.362732	36163.625
524.331482	84.0
524.372742	9963.589844
542.383301	2756.936279
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431023
PEPMASS=512.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C32H49NO4/c1-20(5-14-30(36)33-19-21-6-9-24(37-4)10-7-21)26-12-13-27-25-11-8-22-17-23(34)15-16-31(22,2)28(25)18-29(35)32(26,27)3/h6-7,9-10,20,22-23,25-29,34-35H,5,8,11-19H2,1-4H3,(H,33,36)/t20-,22-,23-,25+,26-,27+,28+,29+,31+,32-/m1/s1
INCHIAUX=SXQVUYJKMHMQFB-CWULNNSLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431023
SCANS=4165
77.038925	827.302917
78.046333	450.577484
91.054581	1542.693848
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105.06971	353.605225
106.041199	726.797241
107.084023	543.905884
109.099396	358.170319
114.092537	390.634766
119.083405	594.981445
121.039253	457.609253
121.043083	366.069397
121.050644	1048.386963
121.064148	288984.28125
121.077324	3853.531006
121.355164	608.247803
121.369118	846.792969
131.084579	283.52594
133.099411	1002.898621
135.115829	836.654053
136.075256	948.496704
145.100601	692.783142
147.116074	1746.219238
149.131821	899.22583
151.110397	283.736664
157.098267	506.313263
159.116302	1552.823242
161.131866	1288.819458
163.111862	278.708405
169.099823	297.561157
171.11644	362.058319
173.131668	691.821777
175.146469	826.627014
177.12674	402.897766
183.113892	285.664185
185.132629	944.09137
187.147598	1032.347168
189.162598	983.826416
199.148178	1096.16394
201.163666	2710.565918
203.141159	656.210876
203.179092	684.804443
209.132751	1078.196411
211.148224	1789.422607
213.163788	1164.572144
215.179428	4070.155273
217.159225	325.85849
217.197113	386.330078
220.133728	3597.277832
220.168304	292.122711
225.165115	1189.352783
227.143814	1654.332275
227.179245	1560.907837
229.159546	1359.206787
229.19603	1506.895996
231.174271	658.814697
234.149796	292.51889
239.180115	478.242676
241.15979	559.372314
241.196396	786.974854
243.174866	594.171814
243.211792	1104.728394
245.190796	380.144104
246.149582	289.809601
255.175369	314.154449
255.211563	303.311646
257.191956	389.244232
257.226074	283.282074
258.187012	834.342834
260.164215	713.710999
260.203217	711.868958
262.182098	494.810852
265.198944	278.262817
272.202484	307.00943
274.180145	423.16156
285.260986	370.281311
288.199615	404.318756
295.244843	1265.996826
297.225342	1503.714722
297.261139	594.818359
300.199493	336.58667
312.198364	375.240356
314.215057	1128.790161
316.230164	278.214447
319.244507	2849.680664
321.261292	5127.574219
325.254791	298.856781
326.216705	610.800232
328.232758	852.750793
333.262115	511.694153
337.256714	10071.274414
339.272675	14302.738281
340.232117	827.107605
342.246857	850.729675
350.284393	677.607056
350.29071	475.336029
351.273499	637.38562
354.247833	665.099915
354.283691	13675.642578
356.261414	495.534302
357.283539	897.767273
366.246033	1691.768433
368.265228	603.309753
368.299561	31482.962891
370.278595	535.953064
372.293823	1883.05603
380.262787	723.818481
382.274658	283.580353
386.310852	2671.794678
394.277313	473.3862
458.344635	593.427002
459.32486	667.652954
476.354248	221540.09375
476.38031	3801.096924
476.929993	551.486572
476.956818	1125.633545
494.328278	287.755585
494.363342	48559.160156
512.374023	4689.398438
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431025
PEPMASS=542.382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1OC
INCHI=InChI=1S/C33H51NO5/c1-20(6-13-31(37)34-19-21-7-12-28(38-4)29(16-21)39-5)25-10-11-26-24-9-8-22-17-23(35)14-15-32(22,2)27(24)18-30(36)33(25,26)3/h7,12,16,20,22-27,30,35-36H,6,8-11,13-15,17-19H2,1-5H3,(H,34,37)/t20-,22-,23-,24+,25-,26+,27+,30+,32+,33-/m1/s1
INCHIAUX=BULOAMAOUWFVCO-APMYDVHBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431025
SCANS=4168
91.055611	68.299255
105.806206	11.786459
106.039757	40.54031
113.096161	49.513054
121.064667	472.578735
151.074295	7453.700684
152.080368	125.872025
157.096497	68.672729
340.273834	47.797779
368.298309	304.672699
386.308777	49.077477
506.356293	195.495667
524.372925	448.145447
542.379456	130.962936
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431026
PEPMASS=443.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3-(methylthio)propylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO3S/c1-18(6-11-26(32)29-14-5-15-33-4)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,5-17H2,1-4H3,(H,29,32)/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=REHVGPYPSIFDGY-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431026
SCANS=4170
79.053391	590.24469
81.06974	830.505493
89.041992	8151.831543
91.054688	336.076202
93.069328	709.541138
95.086082	980.083374
105.069237	984.228821
106.068077	14331.933594
107.085106	1796.51355
109.100632	1620.064331
112.075592	928.375793
117.069344	352.70047
119.085342	1214.780762
121.100388	1240.526855
123.116196	440.304016
125.094391	533.736816
131.084396	489.222626
133.100037	1820.824951
135.115936	2032.153076
140.106308	1432.543579
143.084183	442.99826
144.081863	580.591125
145.100784	1557.831787
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149.094925	583.570068
149.131256	2208.779053
157.100296	508.934418
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160.078278	540.66394
161.094971	266.466187
161.130966	2979.186279
163.10994	448.968323
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166.121414	799.282715
169.100464	820.879944
171.115799	819.415771
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180.137238	613.906067
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186.095169	313.789337
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188.109695	12757.444336
189.111206	364.190704
189.126816	705.198181
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197.133972	557.185059
199.147873	1295.999756
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202.125626	1360.853394
203.142731	1597.648682
203.178879	1259.150635
211.147858	3307.408203
213.163071	2363.634277
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215.142044	532.589172
215.178955	7124.959961
216.140686	716.740234
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217.193512	510.264496
225.16394	2054.315918
227.179596	1998.002808
228.142014	1228.919556
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231.17511	1197.120361
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239.180328	1257.508667
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242.158295	1590.339966
243.175705	1611.238892
243.211639	2611.531738
244.172699	446.750336
245.191086	850.595703
254.159683	1547.454346
256.175873	574.650574
257.192322	1344.305908
265.198975	529.537476
268.174072	1532.325073
270.192596	475.163696
271.206116	482.709686
280.174835	1463.150757
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283.207123	395.954346
284.209015	768.109741
285.257324	484.500366
286.219696	1063.951904
288.235535	297.2164
294.191101	970.618408
295.245483	1489.990845
296.207458	3887.02124
297.224274	1124.035278
297.260803	2010.849487
298.223297	661.815979
300.234467	451.545776
308.208038	2699.316895
310.223572	2145.304443
311.276855	704.433289
321.261505	10434.414062
322.224213	2080.776611
323.228119	379.000031
324.237762	1313.317017
334.224609	4067.315918
336.238586	2756.761719
338.256104	900.209595
339.272125	20344.816406
348.239105	2735.239014
350.255737	1621.806274
362.254578	2667.973389
376.267426	312.263855
396.329071	14528.131836
402.286224	303.534485
414.339844	2161.227295
426.322052	999.115723
444.301239	544.21698
444.33136	416605.34375
444.357605	3569.991943
444.889282	968.845032
462.341492	44449.582031
480.351105	7906.893555
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431028
PEPMASS=480.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO3S/c1-18(6-11-26(32)29-14-5-15-33-4)22-9-10-23-21-8-7-19-16-20(30)12-13-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,5-17H2,1-4H3,(H,29,32)/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=REHVGPYPSIFDGY-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431028
SCANS=4172
79.053391	590.24469
81.06974	830.505493
89.041992	8151.831543
91.054688	336.076202
93.069328	709.541138
95.086082	980.083374
105.069237	984.228821
106.068077	14331.933594
107.085106	1796.51355
109.100632	1620.064331
112.075592	928.375793
117.069344	352.70047
119.085342	1214.780762
121.100388	1240.526855
123.116196	440.304016
125.094391	533.736816
131.084396	489.222626
133.100037	1820.824951
135.115936	2032.153076
140.106308	1432.543579
143.084183	442.99826
144.081863	580.591125
145.100784	1557.831787
147.115555	2957.772461
149.094925	583.570068
149.131256	2208.779053
157.100296	508.934418
159.115707	2266.192871
160.078278	540.66394
161.094971	266.466187
161.130966	2979.186279
163.10994	448.968323
163.147217	859.85614
166.121414	799.282715
169.100464	820.879944
171.115799	819.415771
173.130569	1843.752808
174.09346	267.785675
175.109848	824.912781
175.147079	2573.560547
177.126953	1349.526367
180.137238	613.906067
183.116653	488.59787
185.131485	946.016479
186.095169	313.789337
187.111984	368.338898
187.148132	1757.944824
188.109695	12757.444336
189.111206	364.190704
189.126816	705.198181
189.163132	1475.012085
191.142303	628.378296
194.153015	476.257782
197.133972	557.185059
199.147873	1295.999756
201.163086	3249.543701
202.125626	1360.853394
203.142731	1597.648682
203.178879	1259.150635
211.147858	3307.408203
213.163071	2363.634277
214.125549	1157.241821
215.142044	532.589172
215.178955	7124.959961
216.140686	716.740234
217.158371	914.615723
217.193512	510.264496
225.16394	2054.315918
227.179596	1998.002808
228.142014	1228.919556
229.159195	3609.070801
229.195557	2996.901123
231.17511	1197.120361
234.185745	337.321381
239.180328	1257.508667
241.196075	1011.775452
242.158295	1590.339966
243.175705	1611.238892
243.211639	2611.531738
244.172699	446.750336
245.191086	850.595703
254.159683	1547.454346
256.175873	574.650574
257.192322	1344.305908
265.198975	529.537476
268.174072	1532.325073
270.192596	475.163696
271.206116	482.709686
280.174835	1463.150757
282.191254	5255.900391
283.207123	395.954346
284.209015	768.109741
285.257324	484.500366
286.219696	1063.951904
288.235535	297.2164
294.191101	970.618408
295.245483	1489.990845
296.207458	3887.02124
297.224274	1124.035278
297.260803	2010.849487
298.223297	661.815979
300.234467	451.545776
308.208038	2699.316895
310.223572	2145.304443
311.276855	704.433289
321.261505	10434.414062
322.224213	2080.776611
323.228119	379.000031
324.237762	1313.317017
334.224609	4067.315918
336.238586	2756.761719
338.256104	900.209595
339.272125	20344.816406
348.239105	2735.239014
350.255737	1621.806274
362.254578	2667.973389
376.267426	312.263855
396.329071	14528.131836
402.286224	303.534485
414.339844	2161.227295
426.322052	999.115723
444.301239	544.21698
444.33136	416605.34375
444.357605	3569.991943
444.889282	968.845032
462.341492	44449.582031
480.351105	7906.893555
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431031
PEPMASS=420.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H45NO3/c1-16(6-11-24(30)27(4)5)20-9-10-21-19-8-7-17-14-18(28)12-13-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,6-15H2,1-5H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
INCHIAUX=PUWBJSCWMUZYEA-VAYUFCLWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431031
SCANS=4176
72.044235	23718.693359
93.069626	9267.913086
95.085281	10559.052734
100.075699	4229.03125
105.069633	12687.054688
107.084885	19757.861328
109.100548	11224.638672
123.115784	3457.9646
128.106155	99576.078125
131.084686	5577.729004
133.099915	22174.951172
135.115677	21593.693359
142.121475	15961.469727
145.099945	13027.359375
147.115463	24274.298828
149.094574	3127.329834
149.131348	15744.433594
154.121307	12195.645508
159.115158	16758.773438
161.13118	20917.923828
170.15271	10578.862305
175.110916	2191.723389
180.137421	6701.538574
187.146896	12423.019531
201.163315	19224.21875
203.143463	5573.083496
208.169556	9757.079102
210.185577	3409.582031
215.179459	37591.117188
220.170517	6476.166016
222.185822	19808.814453
229.196503	14181.506836
243.174515	4849.383789
248.201797	10255.957031
250.218185	8395.693359
262.218811	8733.202148
264.233948	5785.069336
271.205627	263.794495
274.218781	17400.3125
276.234894	14459.136719
278.249725	4884.997559
280.272095	56.87096
288.236115	10145.410156
298.263092	1301.27832
302.251007	7811.973145
321.261444	11473.488281
339.272522	33757.304688
384.305298	475.618225
384.330048	1514752.375
402.340729	177636.609375
402.428162	36.127506
420.351135	27130.933594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431032
PEPMASS=564.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(C)Cc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C33H48F3NO3/c1-20(5-14-30(40)37(4)19-21-6-8-22(9-7-21)33(34,35)36)26-12-13-27-25-11-10-23-17-24(38)15-16-31(23,2)28(25)18-29(39)32(26,27)3/h6-9,20,23-29,38-39H,5,10-19H2,1-4H3/t20-,23-,24-,25+,26-,27+,28+,29+,31+,32-/m1/s1
INCHIAUX=ARYKPIRQGOSLHG-NRLGVWDQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431032
SCANS=4177
85.06472	82.0
91.055695	107.0
93.070107	344.0
95.081665	111.0
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105.067352	163.0
105.071419	144.0
106.845245	77.0
107.085327	300.463623
109.101425	152.0
119.084702	300.0
121.101219	80.0
123.075516	102.0
131.0849	81.0
132.086533	90.0
133.099991	519.0
135.115753	382.0
145.092056	96.0
145.100128	218.0
147.113892	130.0
147.116104	100.0
147.118225	163.0
148.119537	115.0
149.13205	484.52359
159.040665	1352.070557
159.051529	122.0
159.057755	85.0
159.112518	92.0
159.117493	123.0
160.038574	115.0
160.117554	146.0
161.100052	72.0
161.129852	349.0
161.134781	103.0
163.145096	243.947372
173.129959	388.0
175.149033	242.0
177.125961	241.0
177.161621	120.0
187.147293	315.739136
189.164597	380.0
190.082901	1886.716797
191.149124	116.0
199.148682	112.0
201.161652	314.390686
201.168259	159.0
202.080688	88.0
203.134033	93.0
204.143173	96.0
211.147537	283.0
215.143738	159.0
215.177414	669.635559
215.181732	729.150146
217.154221	113.0
217.200241	84.0
225.166046	155.0
228.101517	115.34568
228.177765	96.0
229.156357	233.0
229.191254	134.044861
229.197372	378.955139
230.104507	99.0
231.176239	233.263153
232.146072	102.0
239.180481	252.640442
243.177444	84.0
243.210724	381.927551
244.095261	213.0
245.191711	156.737701
255.1716	134.0
256.216095	88.0
258.114685	263.0
265.193146	88.0
272.128052	5270.666992
273.118378	71.0
286.143768	662.0
293.230652	81.0
295.250916	158.0
297.25882	392.058838
298.143921	270.678558
300.16394	331.928131
312.158264	605.381775
314.169342	113.0
314.177246	127.0
321.261078	536.502808
321.270172	141.0
324.153503	104.641014
324.161865	249.358994
324.188202	105.0
326.172943	398.858368
326.180542	111.0
338.173035	206.238632
339.265533	350.0
339.274506	700.359863
340.187256	262.0
340.308411	72.0
350.176697	84.0
352.191803	342.078125
354.207153	142.0
364.193787	264.664948
366.208832	464.097565
368.220001	206.461533
378.208862	230.0
380.217926	178.0
380.22641	73.0
381.232117	73.0
382.240845	229.0
392.220856	476.0
394.24234	237.175537
405.217773	98.0
406.240356	361.0
408.214355	77.0
408.250549	111.0
408.259399	116.0
408.278137	80.0
418.236633	803.341614
420.252533	464.320465
432.25351	659.325684
434.268494	410.4375
446.269623	229.72728
458.273712	129.0
528.302185	184.333328
528.318604	97.0
528.322327	108.148384
528.344421	36466.226562
529.380554	108.0
546.356201	8858.011719
564.364075	1365.063354
565.379761	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431033
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_diethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N(CCO)CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-18(4-9-26(34)29(12-14-30)13-15-31)22-7-8-23-21-6-5-19-16-20(32)10-11-27(19,2)24(21)17-25(33)28(22,23)3/h18-25,30-33H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=LISORJXNPJCXRG-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431033
SCANS=4178
70.064285	108.330215
81.070747	79.60083
88.07505	575.324463
95.084297	68.052544
105.07045	62.528561
106.085808	2061.5271
107.085083	90.694084
137.096451	56.700169
142.083176	64.555588
145.098129	199.518387
147.112167	95.311859
157.101334	35.41378
159.117249	46.911518
163.145309	88.415825
173.130478	79.596741
185.132721	47.774288
187.144684	64.0093
188.12677	243.784363
189.16156	95.599899
199.146332	65.851669
201.16246	140.180283
213.162964	107.792419
215.180908	170.628586
225.162521	80.881958
227.176605	66.64724
227.182648	45.228683
229.159927	71.095688
229.194916	72.421425
241.196854	99.128708
282.206543	63.357391
297.221741	159.025467
321.261932	446.280731
322.238403	39.841782
339.274597	627.579834
383.297516	59.776821
444.318237	47.276794
444.349274	5981.258301
462.358734	3715.018066
462.398682	39.992695
463.338074	43.772049
480.176178	42.646313
480.367188	835.23175
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431035
PEPMASS=461.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCNCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48N2O3/c1-18(4-9-26(33)30-14-12-29-13-15-30)22-7-8-23-21-6-5-19-16-20(31)10-11-27(19,2)24(21)17-25(32)28(22,23)3/h18-25,29,31-32H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=HRKRLZUUKPJFJX-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431035
SCANS=4181
83.08461	68.50843
85.074814	314.944916
87.091682	3802.287109
88.087463	60.046982
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105.067657	162.834091
107.082863	128.392532
109.099266	107.904022
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113.070709	56.445332
119.0849	169.019501
121.099197	155.384964
123.113182	52.412239
133.101395	58.351875
135.115341	160.692093
145.098404	161.496292
147.081207	49.863228
147.115982	185.711517
149.095505	56.538761
149.125244	85.260658
149.130875	92.372795
157.099213	46.013924
159.116333	127.921532
161.131027	105.830696
169.131912	1225.230103
169.143631	59.096012
173.132629	119.056252
175.145966	199.126022
177.127396	49.416992
187.148422	192.975159
189.168365	47.649429
195.148895	86.937897
199.147644	90.191048
201.163849	262.869843
203.145096	87.414909
209.163925	148.260727
209.168961	53.649765
211.152084	109.797981
211.179733	138.524261
213.163055	133.859985
215.141693	42.543022
215.180038	375.365143
221.165497	125.142014
223.145172	75.167992
223.180939	115.278252
225.167236	60.735611
227.177658	112.123802
229.15509	85.24868
229.161957	90.571686
229.196426	216.057602
235.183487	76.670204
239.180328	61.136951
243.17569	100.740494
243.213165	216.204102
245.187439	129.356644
263.21167	191.88475
275.215485	67.627602
277.232635	78.527664
289.23111	42.760967
295.244995	52.226604
297.259247	156.154602
303.242004	58.99268
305.258514	53.090191
315.24527	138.262665
317.256287	47.351002
317.26358	75.965065
321.259888	466.301392
331.273956	55.093445
339.273895	601.051758
343.271484	42.18092
343.280884	44.973076
425.323822	47.355064
425.355377	9833.976562
443.365417	8902.374023
461.375763	4902.333984
461.402008	85.617645
461.480713	37.282852
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431036
PEPMASS=425.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_morpholine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H47NO4/c1-18(4-9-26(32)29-12-14-33-15-13-29)22-7-8-23-21-6-5-19-16-20(30)10-11-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=FGYUBFCPFZQMKU-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431036
SCANS=4183
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276.197479	52.0
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290.207336	53.0
290.218903	89.917267
292.228912	101.325584
297.263947	56.0
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311.288361	44.0
316.230865	227.0
320.247681	123.5
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332.263702	227.0
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340.566925	29.0
344.264069	29.0
398.306122	45.0
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426.215668	98.0
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426.298401	130.0
426.318756	111.0
426.339691	4893.943359
426.364349	39.0
426.447876	39.0
427.267731	153.0
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525.215149	36.0
751.205688	42.0
841.14978	28.0
980.800232	29.0
1082.244629	37.0
1207.613403	33.0
1224.668823	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431038
PEPMASS=462.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H47NO4/c1-18(4-9-26(32)29-12-14-33-15-13-29)22-7-8-23-21-6-5-19-16-20(30)10-11-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,30-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=FGYUBFCPFZQMKU-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431038
SCANS=4185
67.054329	268.274261
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77.037361	268.994843
79.054779	526.279907
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103.054054	86.984566
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107.084747	2803.925049
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111.080086	208.622849
114.054253	3516.617432
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123.079887	344.184204
123.117081	658.085144
125.096741	286.845642
126.089539	600.776184
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145.100189	2128.160889
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170.116531	19080.484375
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183.117325	243.46077
184.132294	2115.518799
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187.146683	1561.645874
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201.1633	3045.529053
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224.163834	1805.467896
225.174118	161.863571
226.183121	199.957703
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255.176025	72.76078
255.21225	125.026741
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262.183075	932.39679
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265.196442	360.942108
276.198456	940.993652
278.214233	1848.631226
283.205719	82.574074
285.257812	123.444046
290.215179	1467.100952
292.229889	1263.805664
295.240051	190.377151
297.230682	141.722122
297.260651	1466.53125
304.229614	1102.110352
306.247437	804.02124
311.278503	162.644119
316.231201	2515.085938
318.247986	1959.920776
320.2612	566.978699
321.262299	2736.35376
330.246216	1324.339966
332.260529	948.273499
334.27887	305.117249
339.2724	5696.13623
344.263428	994.189087
346.277435	108.84317
356.260345	159.836639
357.28418	74.54052
370.277802	253.326996
372.290497	88.476204
426.259888	159.367432
426.302032	174.518646
426.314148	219.742355
426.339783	145039.59375
426.365295	2879.908447
426.884918	203.714172
426.90976	646.808899
427.315552	128.698227
444.295105	103.992279
444.3237	155.53923
444.349915	44340.742188
462.207581	79.899178
462.359894	9827.226562
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431039
PEPMASS=533.333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_allantoin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(=O)NC1NC(=O)NC1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H44N4O6/c1-14(4-9-22(35)29-25(37)30-23-24(36)32-26(38)31-23)18-7-8-19-17-6-5-15-12-16(33)10-11-27(15,2)20(17)13-21(34)28(18,19)3/h14-21,23,33-34H,4-13H2,1-3H3,(H2,29,30,35,37)(H2,31,32,36,38)/t14-,15-,16-,17+,18-,19+,20+,21+,23?,27+,28-/m1/s1
INCHIAUX=UTFWMUYASZZXFQ-IWEAVLDNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431039
SCANS=4187
103.123566	48.141586
128.116653	95.625122
129.102875	34.87735
152.115662	149.695831
156.15065	36.465809
166.087204	59.630203
173.173447	200.747955
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197.176559	249.305374
201.083481	43.264778
202.086517	172.335587
202.104904	50.727867
217.084488	44.765339
232.093704	50.830566
269.102356	23.993177
269.141449	45.125599
270.10202	85.875389
270.115814	47.708759
308.140411	173.979431
318.128876	36.934719
349.172729	77.90316
361.152893	36.38681
361.164703	17.968561
361.173035	297.697479
378.100464	31.264904
402.246826	39.662029
431.20816	27.313711
431.222565	249.459564
441.199432	26.071341
471.275391	33.67532
488.283875	74.965645
532.330566	36.729206
533.169983	24.601727
533.244507	38.365906
533.281128	54.928551
533.292908	72.089111
533.303162	33.033092
533.308899	33.905136
533.333008	1432.606689
534.22168	36.602104
534.331238	156.250183
906.738647	14.322061
1186.929932	15.226802
1241.463623	18.364454
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431040
PEPMASS=496.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H45NO4/c1-19(9-14-28(35)32-29(36)20-7-5-4-6-8-20)24-12-13-25-23-11-10-21-17-22(33)15-16-30(21,2)26(23)18-27(34)31(24,25)3/h4-8,19,21-27,33-34H,9-18H2,1-3H3,(H,32,35,36)/t19-,21-,22-,23+,24-,25+,26+,27+,30+,31-/m1/s1
INCHIAUX=XRDKKMRAVFUEDF-ARRYJEOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431040
SCANS=4188
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122.062714	13747.013672
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161.132751	856.8255
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203.141342	209.238663
203.179489	210.742081
204.103363	484.951569
205.159012	172.768066
211.148865	726.919617
213.166656	604.041199
215.142792	131.171112
215.179916	561.11615
217.159363	221.558807
217.192688	137.938354
225.164871	550.192444
227.181259	534.323181
229.15976	949.412231
229.198578	411.649628
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234.192245	104.458649
239.179153	660.888489
241.19519	186.429031
243.1754	548.757446
243.210342	153.270905
244.140823	75.748581
245.188797	114.936211
248.207199	105.24575
253.200882	172.764359
255.216888	142.981628
257.191498	123.386871
265.195984	205.15509
286.222412	204.239746
288.239655	143.908356
293.231689	81.969177
295.245056	706.178711
297.223816	480.822235
297.261841	482.148987
298.187103	177.570969
300.233246	157.557983
302.250366	90.197098
311.282867	102.411194
312.204498	156.109467
321.260895	3164.234863
337.251373	139.575821
339.273224	5281.502441
350.223389	341.921692
352.236267	112.75425
378.247467	90.220596
378.319275	216.544937
396.330017	21534.357422
414.33963	11853.458984
432.35144	1802.625366
442.318451	543.88208
460.289825	173.802902
460.301208	218.283066
460.326721	57306.644531
478.293182	102.300072
478.311859	164.563644
478.33667	32077.976562
496.346405	7887.904785
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431041
PEPMASS=526.431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NC12CC3CC(CC(C3)C1)C2)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C34H55NO3/c1-20(4-9-31(38)35-34-17-21-12-22(18-34)14-23(13-21)19-34)27-7-8-28-26-6-5-24-15-25(36)10-11-32(24,2)29(26)16-30(37)33(27,28)3/h20-30,36-37H,4-19H2,1-3H3,(H,35,38)/t20-,21?,22?,23?,24-,25-,26+,27-,28+,29+,30+,32+,33-,34?/m1/s1
INCHIAUX=VQYUYUBZYTWAAO-HWVHKHBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431041
SCANS=4190
21.771936	21.0
26.269615	25.0
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45.06971	31.0
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131.066818	84.0
133.085846	2447.689453
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183.205353	83.0
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195.124466	193.800003
221.139496	790.0
223.151611	68.0
225.708817	21.0
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239.351105	21.0
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265.161682	88.979164
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309.182617	93.005745
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327.205292	8867.348633
327.222717	201.0
327.804565	86.0
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340.974884	29.0
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367.185364	32.0
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417.282318	26.0
458.243011	63.0
481.377747	37.0
509.4021	210.0
510.41568	64.0
526.328186	63.0
526.382568	50.0
526.421448	378.093231
527.258179	84.0
527.399414	43.0
538.377197	23.0
553.232727	24.0
675.758728	21.0
678.171936	21.0
711.618042	28.0
825.261475	36.0
829.532593	21.0
876.500977	26.0
886.22583	25.0
908.131165	25.0
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1091.097534	23.0
1120.956299	27.0
1132.873169	26.0
1142.267334	25.0
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1163.088989	21.0
1192.618774	27.0
1209.774292	27.0
1218.926758	25.0
1221.239136	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431043
PEPMASS=551.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCCc1c[nH]c2ccc(O)cc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C34H50N2O4/c1-20(4-11-32(40)35-15-13-21-19-36-30-10-6-23(37)17-26(21)30)27-8-9-28-25-7-5-22-16-24(38)12-14-33(22,2)29(25)18-31(39)34(27,28)3/h6,10,17,19-20,22,24-25,27-29,31,36-39H,4-5,7-9,11-16,18H2,1-3H3,(H,35,40)/t20-,22-,24-,25+,27-,28+,29+,31+,33+,34-/m1/s1
INCHIAUX=QKFAFBKKSKHJCY-BOCSTNQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431043
SCANS=4192
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100.07489	738.678284
105.068565	777.309448
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119.084373	406.434143
119.086876	354.485931
121.097946	239.182175
125.094986	464.0
126.091736	181.790756
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132.081039	414.968842
133.06517	168.0
133.100296	670.503784
135.115433	791.865234
140.10582	255.0
142.06427	332.0
143.071564	249.0
143.084259	195.0
145.098511	491.159424
145.100311	559.768372
147.110321	287.464294
147.116562	1008.357117
149.097076	356.0
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155.083145	288.0
157.100739	326.539459
159.06723	685.009705
159.113876	519.522644
159.115784	425.650177
160.074677	62416.875
161.084106	263.0
161.131546	864.337769
162.097977	172.0
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172.074326	262.0
173.130402	698.909119
175.08139	256.857666
175.086914	308.142334
175.148895	330.705872
177.10144	12443.007812
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183.115692	287.350006
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187.114426	169.0
187.148132	674.738342
189.127914	431.739716
189.163528	503.285706
191.141006	579.211304
194.15416	187.547943
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203.140594	537.0
203.17955	556.513489
205.159683	213.0
211.148315	1228.568237
213.162323	703.662476
215.142181	324.0
215.179077	2533.231934
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225.163147	821.552612
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227.179382	815.523376
229.158295	1638.016113
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231.174362	709.814819
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239.177261	250.073441
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241.194473	477.141602
243.177597	943.490417
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245.18573	227.0
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255.21019	208.0
257.191162	532.551392
259.147034	3367.171631
265.199219	257.0
273.166077	322.303162
279.212799	330.0
283.21048	193.217194
285.160431	417.328369
287.181091	280.0
295.244659	718.549377
297.224976	972.642029
297.259888	794.044922
299.177429	742.349304
301.19455	265.947357
311.180359	201.0
313.184326	216.454758
313.1922	591.681213
321.261261	2577.923096
325.192139	272.0
327.210938	343.0
339.209717	229.57692
339.272614	7731.661133
341.224335	189.507935
353.227295	598.0
353.241882	180.0
355.243927	325.0
356.296631	522.088806
367.238586	428.085114
367.246429	459.914886
368.242584	186.0
369.259827	285.958191
379.240265	414.0
381.257263	478.333344
393.255585	348.527679
395.276062	350.586548
405.257294	808.360535
407.273804	379.716125
409.288116	175.0
419.276337	366.0
421.289215	234.470581
497.354492	483.0
498.336945	581.689758
515.328186	186.0
515.362976	92440.6875
515.385742	288.532257
533.340637	272.234375
533.372864	34899.277344
550.439453	324.544128
551.382935	12105.698242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431047
PEPMASS=618.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=MYWJPKXOLCQSFD-LXCZABFCSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431047
SCANS=4197
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242.042557	209.0
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243.211395	469.835876
244.056793	1233.045166
245.18988	149.418549
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297.221161	283.240601
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312.085419	112.0
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340.28421	163.120483
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366.131775	551.0
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378.129761	507.672424
378.140472	134.627457
380.146759	829.025208
392.146759	411.839294
394.163116	349.008881
406.164673	683.725952
408.179382	345.695648
418.160248	463.080475
418.171539	185.0
420.177368	1650.670166
422.189972	229.0
432.174652	280.0
432.176971	243.0
434.192139	720.481995
446.19043	855.153564
448.210297	107.260872
460.208954	535.064453
462.222198	423.0
471.193329	95.0
472.210297	813.727783
474.224213	159.775467
474.227997	194.0
474.243011	120.0
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486.229523	341.023682
488.240265	315.0
500.239136	721.0
502.256653	181.095749
541.278198	134.0
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582.315491	40141.0
582.344666	98.0
583.294983	152.0
583.338379	112.0
600.324463	1617.551025
601.318848	108.0
619.439209	247.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431049
PEPMASS=550.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccc(C(F)(F)F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H46F3NO3/c1-19(4-13-29(39)36-18-20-5-7-21(8-6-20)32(33,34)35)25-11-12-26-24-10-9-22-16-23(37)14-15-30(22,2)27(24)17-28(38)31(25,26)3/h5-8,19,22-28,37-38H,4,9-18H2,1-3H3,(H,36,39)/t19-,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=NZSORMCQUPNQBR-MKARAGLESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431049
SCANS=4199
67.054512	88.968124
77.038231	133.827087
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93.070061	725.977722
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109.100235	834.922668
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119.085136	2075.924072
121.100357	1798.362183
123.115631	379.345062
125.094711	143.846207
129.069534	112.730682
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133.100113	1854.971924
135.11554	2606.084473
137.094284	100.602394
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143.082581	109.573402
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149.094193	480.340637
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150.098434	87.250191
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174.052521	578.261536
175.112518	491.612885
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176.067368	7528.152832
177.126251	1862.691162
177.16185	374.140259
183.115906	176.999222
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187.146713	1836.825439
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196.122421	93.532265
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209.132034	140.102005
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213.164276	840.33136
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227.18103	801.108459
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230.078888	684.023499
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322.145508	158.398376
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326.176849	1182.28125
336.161743	309.062927
338.176483	1415.11792
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340.19101	676.564941
350.176178	1033.381714
352.18158	254.395065
352.192627	3688.612305
354.208282	316.672424
364.192993	806.670227
366.206848	2157.332031
378.207733	1964.315674
380.223633	698.703125
390.20694	187.930344
392.222473	1137.834717
394.237549	641.126587
404.222656	2731.952637
406.238983	2598.151855
418.238556	1688.376831
420.253357	1732.623169
432.255188	2254.206543
444.251556	102.772469
446.268707	221.679413
448.288544	88.807961
458.262817	242.972412
458.273895	360.432434
472.286224	209.955368
496.319153	588.102722
514.30249	227.78537
514.329102	122392.265625
514.927856	99.641426
515.304321	108.585953
532.339294	6775.696777
550.348755	288.912445
551.353577	262.11554
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431050
PEPMASS=463.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_4-fluorobenzylamine [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccc(F)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H46FNO3/c1-19(4-13-29(36)33-18-20-5-8-22(32)9-6-20)25-11-12-26-24-10-7-21-16-23(34)14-15-30(21,2)27(24)17-28(35)31(25,26)3/h5-6,8-9,19,21,23-28,34-35H,4,7,10-18H2,1-3H3,(H,33,36)/t19-,21-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=WKZJRTREHAYNCS-VOHZTSAGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431050
SCANS=4200
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464.333801	53772.082031
464.359497	145.0
482.34256	5526.891113
482.368744	104.0
500.355804	440.607788
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431052
PEPMASS=500.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WKZJRTREHAYNCS-VOHZTSAGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431052
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431052
SCANS=4202
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354.228821	871.076782
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356.243713	954.192749
357.280548	130.780823
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482.34256	5526.891113
482.368744	104.0
500.355804	440.607788
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431053
PEPMASS=445.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431053
SCANS=4204
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404.297577	267.0
428.33194	408.020844
429.315552	107.0
446.343781	44776.792969
464.335449	940.169495
464.351898	3900.708252
482.369507	436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431055
PEPMASS=482.365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)NCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H47NO3/c1-20(9-14-29(35)32-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(33)15-16-30(22,2)27(24)18-28(34)31(25,26)3/h4-8,20,22-28,33-34H,9-19H2,1-3H3,(H,32,35)/t20-,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=UHYHALRBUMIQDC-ZZLQJFCYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431055
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431055
SCANS=4206
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428.33194	408.020844
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446.343781	44776.792969
464.335449	940.169495
464.351898	3900.708252
482.369507	436.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431056
PEPMASS=470.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CLQVTXXAXZRBEY-YCHOJBIXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431056
SCANS=4208
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862.069763	29.0
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1228.390381	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431057
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KXRYRYILVXRNEU-PHCNTFQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431057
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176.105988	810.506897
177.12648	1854.890991
177.163193	389.211182
180.134995	164.669861
183.116089	370.629517
185.130829	1000.099121
187.109009	228.202118
187.146881	1610.030029
189.126678	697.794922
189.162766	1624.314697
191.1418	995.466614
194.153717	543.69574
197.132446	167.742432
199.147217	942.188538
201.163361	3366.551025
203.142776	1364.525269
203.179108	1207.14209
204.137878	10826.448242
205.158356	428.623749
208.169678	130.558563
211.148117	1709.657959
213.163513	1276.002686
215.139359	127.917313
215.145645	234.719315
215.179718	6184.259277
217.159439	921.985046
218.154114	1621.397827
220.171188	265.342041
225.163803	1260.136353
227.179352	1199.22876
229.15892	2575.745605
229.194458	1933.34668
230.154388	1162.517578
231.174774	1417.019165
234.187424	171.852798
239.181549	685.05011
241.195709	774.046204
243.175369	1235.895752
243.203293	166.697769
243.211746	2146.212158
244.170685	1552.672363
245.190155	451.443634
246.187973	1520.547729
248.203323	341.51004
251.180237	153.156174
255.212173	229.528168
256.172241	585.418091
257.1922	998.054993
258.187683	1605.226685
260.202606	732.711609
262.222595	172.8311
265.197723	352.839813
267.212952	171.427551
270.188629	1204.917236
272.204376	692.556335
274.218567	300.217834
282.187897	185.716217
283.206787	183.25325
284.203979	1050.96521
285.260315	214.478699
286.218323	592.384705
293.227753	147.461624
295.24527	1093.713257
296.205139	756.655945
297.225189	455.90271
297.260956	1417.791748
298.217194	262.770508
298.220459	2545.187256
300.235931	770.803528
310.219452	848.660034
311.276947	258.49646
312.235077	2034.577148
314.250183	387.274384
321.249908	177.482071
321.261322	3771.67041
324.236084	1471.005249
326.251587	1212.742798
336.235413	250.355972
337.256622	415.128967
338.253601	1198.782593
339.272552	10866.566406
340.269592	530.25708
350.251984	2335.878662
352.266968	1859.590698
354.279358	136.649811
354.283478	613.845886
356.299377	8873.499023
364.265656	1053.776245
366.27652	159.444672
366.283081	822.387695
374.30481	137.945618
378.274963	225.333084
378.284119	1179.046631
442.349854	424.15152
460.316132	187.679871
460.359222	127662.273438
460.386292	1138.27771
460.951935	468.175354
461.335175	140.912582
478.368896	19679.134766
496.378296	2773.863525
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431058
PEPMASS=190.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431058
SCANS=4210
77.037949	139.869949
78.034119	276.598175
89.038651	727.579163
89.04599	108.353279
90.046776	1171.109863
92.047729	78.887733
93.057251	181.070206
104.049347	870.233948
115.041946	54.022972
116.048538	261.36496
116.052963	93.687477
117.056541	3366.622559
118.057739	419.040955
119.075066	62.110966
130.064651	382.188965
132.043823	3436.497559
145.051025	894.991638
146.059204	6327.879883
146.078262	94.504204
159.042358	136.846985
174.053955	2436.644531
175.062164	11690.999023
190.086334	9939.860352
191.154373	78.645424
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431059
PEPMASS=195.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431059
SCANS=4211
39.022861	661.534241
40.029655	121.673508
50.014393	663.631653
51.022888	4998.141113
53.039639	192.411301
55.017357	83.938782
63.02256	1250.458008
64.016441	328.122498
64.029526	154.775467
65.038025	4843.826172
65.046425	68.360535
67.042328	95.510193
67.054092	390.600067
74.014267	195.945557
76.030304	85.210876
77.026306	92.013611
77.038177	26949.242188
78.031845	238.795822
78.039467	540.396179
80.011368	62.285709
80.05822	58.21088
81.032822	72.850342
89.037865	308.231323
90.034004	13635.030273
90.044205	106.700684
91.054764	199.544159
92.049599	7279.473633
93.057121	33058.066406
95.04924	96.870735
100.017853	59.265316
101.039116	288.538818
102.033493	451.228912
102.046989	128.394531
105.045593	111.795906
105.052345	77.224487
105.068626	217.396744
105.071884	153.807266
115.054047	791.124878
116.048286	506.298523
117.043983	9598.189453
117.058464	231.809418
125.037712	477.188416
126.045731	71.73468
127.054176	798.331482
128.048538	1155.536255
129.044052	1159.154297
129.048538	193.279556
130.041565	114.530632
130.062424	88.904778
139.052017	276.760559
139.055298	282.926453
140.049225	354.299194
140.059464	178.897949
140.064697	171.721024
141.055344	54.734684
141.068497	782.181152
142.062317	155.272049
142.073685	63.476196
143.060028	147.47023
143.071716	142.89122
149.038986	135.931946
150.044983	1536.021851
151.053345	16315.424805
152.048996	2770.30127
154.064804	624.610229
155.058426	664.1745
155.072342	100.007538
156.060318	72.244881
166.063614	1475.220581
167.05899	801.333191
167.071655	7444.690918
167.086884	56.979607
168.066772	1403.564453
175.040298	91.639465
176.048615	559.709106
177.056747	8971.080078
177.068771	113.172508
178.053772	140.823166
178.064575	19570.894531
180.055969	70.061218
180.064865	209.222244
184.075912	71.82312
185.071274	40.462585
192.070694	230.809418
193.0755	4796.856445
193.111084	88.040825
194.083618	17796.929688
194.963989	130.789169
194.974228	47.59185
194.997299	124.816299
195.007751	61.196796
195.01355	98.667152
195.035675	145.523849
195.059204	164.401321
195.076599	956.738098
195.09201	630071.625
195.109192	25021.042969
195.223541	102.05677
195.299408	61.91156
195.320847	94.095268
195.402878	86.095222
195.416763	264.319702
195.430145	66.931999
195.450714	91.82312
195.460999	1836.614502
195.473068	1735.234253
196.003418	47.802731
196.074982	277.027161
196.276505	47.340145
196.421829	54.795902
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431060
PEPMASS=136.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=adenine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C2C(N=CN2)=NC=N1
INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431060
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431060
SCANS=4212
20.839722	26.0
22.674723	25.0
26.981873	61.0
27.323776	31.0
28.401299	26.0
32.923157	26.0
36.887863	34.0
39.023109	38.0
39.908237	29.0
42.031967	122.0
43.027378	96.0
46.091557	70.0
46.169292	25.0
46.986778	65.0
48.955502	25.0
51.020996	96.0
51.154991	32.0
55.02721	71.0
55.030136	93.0
55.934105	69.0
60.984379	77.0
62.013474	65.0
65.011688	225.818192
65.014168	370.844727
65.021873	105.0
65.68071	25.0
67.028778	274.74469
67.041473	94.0
70.038338	96.0
71.927811	94.0
72.937164	203.0
74.406494	24.0
77.012856	98.0
77.037964	115.0
78.034317	129.0
79.927612	26.0
80.037033	54.0
81.488556	27.0
82.040817	191.0
83.96537	85.0
84.22686	24.0
86.068695	25.0
88.013741	61.0
90.989815	71.0
92.024971	718.952759
93.056656	374.377106
94.03994	250.0
94.068451	71.0
96.13224	23.0
96.997063	27.0
109.053284	39.0
110.034523	245.0
115.899986	23.0
119.034286	2561.695068
119.047073	36.0
119.061073	35.0
121.07634	575.493225
121.079254	282.196503
122.086929	52.0
135.062729	88.0
136.018433	172.0
136.060242	789.72583
136.07251	103.0
137.044479	65.0
137.047943	86.0
137.106812	964.240173
158.029099	31.0
167.047455	33.0
176.515289	29.0
195.333832	23.0
195.382111	25.0
199.476059	24.0
206.021484	23.0
223.389008	27.0
226.533798	35.0
262.887604	23.0
288.242401	23.0
290.720245	25.0
309.600342	23.0
310.935089	29.0
314.590729	23.0
338.877502	29.0
363.301086	31.0
370.835785	33.0
425.254822	25.0
493.256348	30.0
632.538574	29.0
694.659241	23.0
695.507263	29.0
912.207886	33.0
919.897339	26.0
928.235229	35.0
969.185913	35.0
981.48645	39.0
1070.02002	29.0
1094.88147	30.0
1099.152588	32.0
1106.541138	25.0
1109.155151	48.0
1112.792358	29.0
1138.016479	27.0
1147.90979	30.0
1155.047729	32.0
1197.827515	27.0
1217.428955	29.0
1286.955566	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431061
PEPMASS=171.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(Br)C=C1
INCHI=InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=WDFQBORIUYODSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431061
SCANS=4213
39.023369	32.45137
40.031273	38.613403
41.026134	15.56005
43.041325	15.204391
50.015083	942.246033
50.02224	33.327324
54.034401	191.46524
58.064095	67.841316
65.025467	112.735382
65.038467	601.53656
66.046082	2081.954346
66.046829	190.473083
66.055473	61.086628
67.041832	72.605553
74.015091	1045.37207
75.02298	2827.694092
76.030533	4622.020996
76.036926	28.734652
77.038765	138.585892
78.031456	94.111145
80.025986	226.362106
86.096153	19.193996
91.017113	58.410225
92.04953	2633.20874
93.04763	166.215347
93.057533	70227.164062
93.069366	781.784119
93.1511	23.570417
93.751213	25.050598
94.042664	45.498848
94.056793	118.760201
108.021881	23.173164
116.930786	107.460022
128.932663	215.260147
130.947632	156.896774
154.947952	8087.851562
156.068527	31.170752
158.943512	41.858864
170.943024	92.611046
170.967026	857.406738
171.97493	20837.960938
172.070496	24.202751
182.954529	782.611877
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431062
PEPMASS=122.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C)C(C)=C1
INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431062
SCANS=4214
23.123264	21.0
41.038086	93.0
45.979088	62.0
50.98365	23.0
51.023109	187.0
58.065983	109.0
63.022976	53.0
64.846954	28.0
77.038498	1232.978271
77.12719	27.0
78.038849	64.0
79.040047	48.0
79.05294	489.0
80.471031	26.0
89.036926	69.0
90.049248	90.0
90.98793	58.0
93.056847	64.0
103.053459	503.0
105.069824	744.0
106.064056	1013.886047
107.038086	23.0
107.059525	132.0
107.072472	1175.0
107.076881	100.0
113.907471	21.0
116.832329	23.0
120.080605	44.0
122.095421	255.0
123.089752	91.0
140.653152	22.0
157.070541	32.0
178.219604	21.0
189.576782	23.0
209.273163	20.0
238.037079	21.0
321.990875	23.0
332.22464	26.0
340.339386	22.0
390.186127	25.0
416.955933	25.0
420.909943	26.0
425.863373	28.0
522.661011	21.0
541.068237	25.0
549.984009	26.0
561.611755	21.0
612.275696	27.0
613.428589	21.0
734.377808	31.0
976.177063	27.0
1007.083984	37.0
1015.904663	21.0
1049.211792	27.0
1104.654785	24.0
1284.426147	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431063
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431063
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431063
SCANS=4216
37.007191	205.960754
38.015621	100.205452
39.023136	1251.630493
42.033691	633.43573
42.033875	251.198898
50.014359	106.844688
51.022537	498.643555
53.038307	245.131363
62.015274	76.147537
63.022919	114.357925
64.017227	77.076927
65.02803	108.128616
65.038124	27431.740234
66.03334	946.45575
66.043053	148.047165
68.04882	1626.105103
69.033058	80.146286
70.028877	119.392708
77.038162	15598.571289
78.033363	810.546448
78.045776	1450.284668
79.016693	325.463867
79.05378	9124.043945
80.048981	2590.290039
81.032631	469.272278
81.056267	464.989716
82.0289	75.806969
82.063026	193.207932
82.065102	331.030334
90.033943	740.963196
91.041794	383.593201
91.054367	10972.094727
91.059563	103.290993
92.036613	272.989929
92.039017	510.958862
92.042397	743.475037
92.049652	196361.3125
92.061615	7730.850098
92.303497	654.696289
92.313606	241.687134
92.315361	495.492554
93.045013	2480.042236
93.057343	414.882935
94.073112	226.40419
95.036316	249.200912
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95.060883	100.617493
96.04422	317.400574
96.08033	277.533356
102.046089	106.213013
103.053894	3138.791992
104.048943	6859.272949
104.055527	117.783745
105.044395	345.141113
105.051224	111.851074
105.0569	13608.696289
106.052238	289.630005
106.064445	1210.080811
107.059593	885.007141
107.063843	96.983063
107.072395	395.780914
108.043709	2639.924072
108.049324	86.278732
108.079956	628.404846
110.058907	268.577393
116.048393	211.496872
117.046059	86.725266
117.056175	388.378418
118.05188	696.934204
118.064415	3340.225342
119.059769	5398.078613
119.069389	130.511093
119.072495	1882.985107
120.054863	5285.739258
120.06144	215.847076
120.06691	449.635284
120.080109	51346.222656
121.075485	443.638733
124.075066	328.923676
131.058609	94.566856
132.066666	226.164322
133.075027	11476.723633
133.086884	148.467819
134.070969	157.988266
134.076218	131.091278
135.084839	163.34613
136.074219	373.016693
136.092499	200.396729
136.09581	128.371765
136.099228	287.345581
147.092072	113.817017
148.085663	464.479584
168.0793	254.48851
169.087158	324.207611
180.079758	174.102539
181.074112	164.765442
182.082428	125.065491
183.091751	92.070045
196.086945	269.779083
196.112473	88.284279
197.094696	218.118454
197.104721	164.710678
197.121567	76.771469
198.112518	167.304047
198.119461	112.510201
210.102097	128.9319
211.122833	568.46582
212.130539	1344.282227
224.118729	292.310272
225.1259	179.772156
226.122955	387.918762
227.12204	85.19487
239.123627	79.053024
239.129837	208.972748
240.135132	473.220764
241.146088	28712.154297
242.15863	99.580421
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431064
PEPMASS=124.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(OC)C=C1
INCHI=InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
INCHIAUX=BHAAPTBBJKJZER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431064
SCANS=4217
39.022491	69.570831
50.014835	255.440689
51.022285	495.946808
52.017738	131.252426
52.029884	1418.796387
52.033955	121.547188
55.93494	80.956985
58.064701	37.383945
62.981365	82.855705
65.001984	85.694763
66.033546	139.031204
70.941757	54.095829
71.929016	101.926109
73.943588	81.416473
78.033195	1882.437622
79.028595	195.778625
79.0411	13302.978516
79.050385	100.214157
80.043762	273.339355
81.056831	24.511679
90.036575	55.670513
105.043587	103.222511
106.050842	71.159927
107.038666	28.773129
107.052261	40.821865
107.060143	27296.669922
108.045837	102.734268
108.061661	626.656799
121.075294	167.220734
123.029137	40.641506
123.09095	18544.681641
123.697708	33.167953
124.085548	96.32457
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431065
PEPMASS=128.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC(Cl)=C1
INCHI=InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
INCHIAUX=PNPCRKVUWYDDST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431065
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431065
SCANS=4218
38.002792	88.067993
39.023262	104.378662
40.030685	142.964432
50.014637	1239.306885
52.029701	82.713043
55.933365	75.809097
65.038414	1488.186035
66.051788	87.713043
73.006653	396.615417
74.014771	8475.725586
74.025139	36.896442
75.022514	16070.984375
75.032249	56.247036
75.573288	33.350594
76.029373	581.445251
77.037407	75.374306
78.03363	245.497787
84.98378	2327.706787
87.001297	230.941483
89.002602	208.850082
92.050201	2086.701904
93.057434	24670.384766
94.054672	281.431793
110.999161	12072.360352
114.994659	95.051781
127.015686	78.63755
127.020813	131.613846
128.025665	3595.821777
128.03746	44.701187
129.009079	210.06485
139.005569	582.146423
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431066
PEPMASS=219.962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-iodoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1I
INCHI=InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
INCHIAUX=UBPDKIDWEADHPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431066
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431066
SCANS=4219
39.022743	406.559631
50.014511	323.694519
54.033321	428.426483
58.063931	116.440514
65.02549	195.094177
65.038361	5236.806152
66.033379	275.83844
66.045967	7278.442383
66.054001	77.03727
74.015366	68.822395
76.030396	1176.454834
76.038116	63.991112
78.032928	556.607788
80.048882	683.449524
92.049416	5582.995117
93.057243	46714.304688
93.064865	81.477783
93.070572	62.163418
93.546806	36.195385
108.044113	865.469177
132.903763	127.863243
219.953278	101.081383
219.962036	16801.962891
220.954468	92.512543
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431068
PEPMASS=110.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CN=C1N
INCHI=InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
INCHIAUX=ZZYXNRREDYWPLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431068
SCANS=4221
25.045233	25.0
25.213896	30.0
29.214176	29.0
29.795673	21.0
30.5212	21.0
34.312672	31.0
34.589497	21.0
37.008411	117.0
39.021873	95.0
42.033241	62.0
42.041557	122.0
43.680283	30.0
46.95837	27.0
52.619766	21.0
61.524925	35.0
62.92926	146.0
65.665512	25.0
66.765457	31.0
67.030159	42.0
67.041336	398.0
67.348808	23.0
68.112923	28.0
79.051437	111.0
79.05407	83.0
80.045853	86.0
80.049385	117.0
81.058029	134.0
91.052872	104.0
92.048553	244.0
93.255867	29.0
95.04895	72.0
107.048286	109.0
107.0597	257.0
108.075836	140.0
108.080765	113.0
109.075447	717.0
110.060158	81.0
110.0709	331.0
111.281815	26.0
142.36792	24.0
183.106537	22.0
195.067764	27.0
197.529831	21.0
211.762695	21.0
245.913696	21.0
263.516693	25.0
274.749786	23.0
288.381439	32.0
330.333588	37.0
334.608154	24.0
399.29126	27.0
422.216492	28.0
429.32959	21.0
435.202393	33.0
544.341187	29.0
557.839539	27.0
565.021301	23.0
593.207581	22.0
599.77655	26.0
633.986084	27.0
672.802124	21.0
734.2547	25.0
756.490906	26.0
791.358643	31.0
1096.919434	25.0
1159.706543	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431069
PEPMASS=95.0602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=NC=C1
INCHI=InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
INCHIAUX=NUKYPUAOHBNCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431069
SCANS=4222
29.013441	41.738407
31.98888	60.427914
37.007	68.557365
39.022911	68.885567
41.025249	64.001534
42.032249	104.015335
42.034328	251.78862
43.028641	77.631638
44.013645	36.073082
44.049427	191.195999
50.015514	71.658531
51.022774	223.591827
52.017277	188.444122
58.064991	127.408661
68.050056	219.512115
73.039536	51.663254
78.033936	1081.221924
84.080391	61.257381
86.096252	114.934975
95.026039	29.811361
95.060738	4017.695801
96.045197	29.862005
96.055237	26.564754
115.086548	37.365143
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431070
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431070
SCANS=4223
31.988874	133.683975
39.022144	285.087402
41.037605	78.024429
44.049503	99.740776
53.014088	34.059868
58.065239	216.664383
74.096085	111.750107
102.127792	424.20401
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431071
PEPMASS=122.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N)C1=CC=CC=C1
INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431071
SCANS=4224
24.886488	20.0
27.420307	21.0
39.022491	71.0
39.024342	54.0
41.194992	21.0
44.978352	107.0
47.739826	27.0
50.999855	24.0
53.037868	88.0
60.971558	88.0
60.973743	313.0
60.982838	67.0
62.578854	52.0
63.021412	177.0
65.038582	56.0
76.031502	50.0
77.038528	301.0
78.045235	427.0
78.049309	61.0
78.98233	152.996292
78.985336	121.0037
79.040924	95.0
80.001732	33.0
85.630791	42.0
91.054764	164.0
92.05072	80.0
93.058754	130.0
96.994148	117.0
104.056068	57.0
106.039062	103.0
106.848312	30.0
107.059525	129.0
111.391136	25.0
113.751678	23.0
118.068398	56.0
121.063232	73.0
121.073006	69.0
123.09304	86.0
132.493942	25.0
151.369507	27.0
157.066833	21.0
220.411194	29.0
227.970657	35.0
387.165344	25.0
397.945923	24.0
451.17627	21.0
476.177246	29.0
503.664215	21.0
516.494446	23.0
614.807678	29.0
714.730042	22.0
749.273438	25.0
771.438049	25.0
876.454346	23.0
964.093811	32.0
997.849854	22.0
1005.121826	24.0
1021.80011	22.0
1078.78418	23.0
1112.700195	21.0
1159.602539	27.0
1183.878296	24.0
1184.329834	27.0
1244.881226	27.0
1260.935425	31.0
1294.111694	27.0
1299.131714	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431072
PEPMASS=160.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=5-methylindole-3-carboxaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CNC2=C1C=C(C)C=C2
INCHI=InChI=1S/C10H9NO/c1-7-2-3-10-9(4-7)8(6-12)5-11-10/h2-6,11H,1H3
INCHIAUX=ZTNQWTPWKNDRNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431072
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431072
SCANS=4225
37.007511	56.794102
39.022507	752.164062
50.01461	495.827179
51.022556	3415.539795
53.001587	80.728767
53.038033	1030.927979
53.996971	149.986938
55.017792	90.699265
61.005951	100.60463
62.013836	308.487091
63.02269	3699.815674
65.002663	122.045731
65.038536	1895.96875
66.045792	697.543091
72.080452	327.302612
75.022018	374.05246
77.038307	33033.566406
78.032188	547.522278
78.046463	1127.011719
79.053955	16431.472656
79.064888	132.346466
88.037811	51.0196
89.016205	52.444466
89.038528	54578.171875
89.904869	57.199368
90.034431	287.722229
90.0466	73263.617188
91.04113	204.937836
91.054115	2215.478271
93.057007	284.441284
95.048363	341.35321
101.038834	136.676498
102.045395	738.344971
102.052414	56.258167
103.054123	16691.261719
104.048027	357.904205
104.063812	189.957626
105.046989	148.477127
105.069641	59493.03125
115.044006	141.862793
115.053658	4764.562988
116.048592	7524.560547
116.945305	63.562176
116.959793	35.807167
117.020462	64.555534
117.044838	1202.412476
117.049583	1302.497681
117.056824	342479.78125
117.070274	9187.558594
117.135658	33.794102
117.343109	1021.268127
117.356529	805.09552
117.530022	38.496735
117.826233	27.496733
118.047485	59.424866
118.447411	27.2451
121.028221	87.781036
121.064041	51.594734
128.048782	1001.702454
129.061508	127.444466
130.052414	76.330032
130.064392	55338.550781
131.049042	70.781036
131.059494	82.147102
132.048569	99.611168
132.072327	198.738663
132.079941	119822.8125
132.995544	30.496733
133.015457	27.013067
133.07402	94.575134
133.184479	32.496735
144.045212	457.555511
160.074814	1832.497192
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431073
PEPMASS=356.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]([H])2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431073
SCANS=4226
67.054054	167.989883
69.068993	71.779503
77.035583	100.488197
79.054169	133.765198
81.069702	636.689941
83.084137	159.979767
85.063553	183.786499
91.053665	335.960846
93.069466	938.424683
95.085609	944.024475
105.070084	436.041504
107.085266	434.46756
109.100418	481.186035
111.116905	111.467964
119.083824	742.983093
121.100258	440.422424
123.114799	128.882172
131.083969	205.094208
133.100754	483.913055
135.115814	1014.478455
137.093552	68.826714
145.099777	405.262421
147.117035	879.53186
149.131378	492.770691
153.090607	198.637878
155.087814	85.511803
159.116318	773.065857
161.09375	89.965324
161.131287	734.614197
163.14624	388.267151
165.128311	52.511803
173.132629	356.930481
175.110245	197.64093
175.145569	476.475555
177.163116	171.959534
185.130188	122.129791
189.162582	427.12738
195.137314	538.379456
197.130066	223.336456
201.164551	577.985718
203.179214	438.161102
207.137482	228.724319
211.148209	324.492157
215.180145	1224.863525
217.195938	134.200256
221.160843	205.939301
223.117355	35.013489
229.15831	179.356049
229.197876	425.662933
235.169296	85.298988
241.198303	75.016861
243.213791	260.598145
247.171356	771.980103
261.186279	615.12738
275.202881	415.847168
278.216461	58.488197
287.20639	45.264332
301.217773	203.597412
321.263916	172.979767
339.269897	250.057419
357.28244	2806.243652
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431076
PEPMASS=487.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_4-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H46O5/c1-19(18-31)6-5-15-35-28(34)12-7-20(2)24-10-11-25-23-9-8-21-16-22(32)13-14-29(21,3)26(23)17-27(33)30(24,25)4/h5-6,15,18,20-27,32-33H,7-14,16-17H2,1-4H3/b15-5?,19-6+/t20-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
INCHIAUX=GDNXFKNRSJWFRL-RRXBQNDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431076
SCANS=4229
415.277618	264.393616
416.279388	39.252033
469.34137	44.312832
486.24527	22.482189
486.325195	758.930847
486.349518	26.997131
486.358856	257.582611
486.715637	18.812748
486.96817	14.53674
487.034943	40.552628
487.089325	747.002075
487.118103	21.172356
487.141632	30.56572
487.152191	14.136475
487.190826	160.559769
487.242584	223.529816
487.266632	304.217682
487.281281	232.813095
487.315521	302.454193
487.338959	678930.5
487.532745	54.323174
487.551941	211.451248
487.672577	47.008091
487.701233	160.11113
487.722931	37.506252
487.835144	61.886387
487.907593	26.675737
487.922516	1405.314331
487.947296	545.625244
488.062531	40.787781
488.091248	122.762024
488.166107	17.071028
488.195526	36.826649
488.247437	73.678413
488.285278	38.253616
488.314209	287.229156
488.660675	34.174488
488.692566	27.882792
488.75116	28.929996
488.952637	12.833683
489.052612	22.475286
489.095367	18.30929
489.224701	27.654484
489.249756	30.84273
489.302856	28.719473
489.352417	18.262789
489.769287	27.233957
490.118347	13.230096
505.349762	169.834457
505.364258	46.489239
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431079
PEPMASS=669.462
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O4/c1-5-27-25-45-21-18-28(27)22-38(45)41(32-17-20-44-37-9-7-6-8-31(32)37)49-40(48)15-10-26(2)34-13-14-35-33-12-11-29-23-30(46)16-19-42(29,3)36(33)24-39(47)43(34,35)4/h5-9,17,20,26-30,33-36,38-39,41,46-47H,1,10-16,18-19,21-25H2,2-4H3/t26-,27+,28+,29-,30-,33+,34-,35+,36+,38+,39+,41+,42+,43-/m1/s1
INCHIAUX=QSFXBCQZDDEYLK-RLVGBWLFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431079
SCANS=4233
202.237457	23.0
277.169983	1735.702271
457.381165	55.114449
651.446533	179.484589
651.460022	139.005127
669.422241	123.810226
669.46283	16931.166016
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431080
PEPMASS=597.486
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H64O4/c1-26(2)10-8-11-27(3)12-9-13-28(4)21-23-43-37(42)19-14-29(5)33-17-18-34-32-16-15-30-24-31(40)20-22-38(30,6)35(32)25-36(41)39(33,34)7/h10,12,21,29-36,40-41H,8-9,11,13-20,22-25H2,1-7H3/t29-,30-,31-,32+,33-,34+,35+,36+,38+,39-/m1/s1
INCHIAUX=XETQTBZRUXASJJ-GNJSDFAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431080
SCANS=4234
81.069618	260.847229
121.100647	180.228882
137.128952	110.247673
227.174896	244.530563
397.269318	300.873627
413.26413	77.86013
415.233185	73.90638
415.25769	200.982635
415.28125	73969.359375
415.308563	28.785227
415.377777	51.90987
416.259125	177.820007
617.494019	44.351139
619.372314	16.603228
619.412415	88.395775
619.432373	289.994202
619.469543	186251.703125
619.501709	22.989944
619.612366	33.634247
619.875366	48.770065
620.156921	921.36377
620.437744	63.411472
620.820068	36.69973
621.160583	32.756592
621.577454	31.551395
622.095398	24.023561
622.127991	25.902447
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431083
PEPMASS=426.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_3-methyl-2-butanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H50O4/c1-17(2)19(4)33-27(32)12-7-18(3)23-10-11-24-22-9-8-20-15-21(30)13-14-28(20,5)25(22)16-26(31)29(23,24)6/h17-26,30-31H,7-16H2,1-6H3/t18-,19?,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
INCHIAUX=WJCMXXVTVTVODO-MUEYJPQYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431083
SCANS=4238
67.054443	294.263824
71.08596	132.915024
81.069733	628.18042
83.083893	91.173584
85.064163	124.022224
85.244972	70.150345
91.054695	196.296371
93.065689	89.347626
93.069977	730.484985
95.085442	1088.051392
101.05925	423.600067
105.069458	623.267761
107.085403	1081.709717
109.100876	1036.062622
111.080429	150.844666
115.072784	132.021271
119.085464	691.089783
121.101074	1124.356323
123.08017	131.723862
123.116425	191.014603
127.075821	71.134422
129.090347	129.132416
131.083008	161.410095
133.100891	653.226257
135.080154	110.853638
135.116241	1361.957153
137.095596	136.15535
137.131973	76.919357
141.089935	220.76799
145.100586	493.819275
147.115677	901.570435
149.095871	258.885406
149.132156	1114.18335
149.135712	97.201485
151.111282	119.557899
153.090958	94.348473
155.105484	72.589203
159.117203	560.327148
161.095627	99.79113
161.132004	1288.63562
163.113861	161.244415
163.146698	466.430176
167.107224	235.122452
169.10202	141.318604
169.120697	83.343849
171.116455	124.961807
171.139389	85.855469
173.133331	239.27475
175.109207	279.084961
175.147705	731.371887
177.127411	449.810211
177.162766	169.717834
181.122543	174.360092
183.117203	101.65152
185.132736	176.016586
187.147034	559.615295
189.127548	335.177856
189.162582	486.831573
191.144852	199.349808
193.122589	154.949554
195.138107	529.574341
199.148712	151.059357
201.124115	108.116051
201.164474	765.321716
203.14299	349.701294
203.178467	491.220581
205.158157	148.635574
209.153885	246.490524
211.147537	751.573303
213.162918	115.693329
215.140396	137.691956
215.17923	1262.634155
217.156723	82.318733
217.194748	283.164062
219.173508	79.400269
221.153702	455.266937
223.169327	143.302597
225.164566	367.892426
227.178513	189.183899
229.159363	389.848389
229.19487	556.92041
231.173737	131.8284
233.152573	77.087944
235.167648	187.302979
237.185089	126.090919
239.178848	92.781029
241.195496	327.39566
243.175385	308.081299
243.212006	495.536865
245.189041	162.08136
247.167633	478.775818
249.186844	133.920471
251.200378	211.279572
255.216263	73.449707
257.189087	233.509338
257.229523	68.19532
261.18457	295.468262
263.201538	261.142365
265.208466	75.569489
265.217804	246.986725
269.190918	105.939247
275.200439	223.453979
277.215454	82.697311
277.220154	78.648521
279.23056	72.189957
289.211304	90.011932
291.230316	633.409302
295.238831	81.874878
297.220795	79.296371
297.25647	209.707626
303.229492	90.911064
305.242767	279.10202
311.27179	215.929947
317.24881	448.317688
321.257233	941.795044
331.261688	484.417389
333.277802	361.356964
339.266968	1095.23999
345.277924	498.417847
357.278381	2124.777588
427.356384	5512.413086
428.338654	79.833046
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431086
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431086
SCANS=4241
24.000082	40.0
37.969379	44.0
38.015602	64.0
43.000618	56.0
43.017441	54.0
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47.169289	21.0
50.015045	70.0
51.022915	498.0
53.038239	59.0
55.018051	58.0
58.064064	98.0
59.011452	79.0
63.023331	940.0
63.698704	23.0
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65.038101	525.0
65.057968	21.0
66.927887	80.0
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68.997116	104.0
69.033997	82.0
70.942352	83.0
71.929718	100.0
72.790001	21.0
75.672501	21.0
77.03817	2081.586426
78.099182	31.0
78.610977	33.0
79.016533	89.0
79.054253	91.0
80.99247	81.0
81.03154	62.0
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82.005219	21.0
82.040779	872.252075
84.045074	84.0
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93.03347	1193.95459
94.041656	736.606079
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95.047241	136.0
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104.981178	75.0
105.07016	102.0
107.049202	531.167969
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108.02359	46.0
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110.03627	1843.187012
110.040466	376.380005
111.055382	72.0
116.97683	99.0
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125.053215	84.0
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134.990189	72.0
140.509003	27.0
151.038635	157.0
153.053024	311.633698
153.054977	319.001801
153.07106	91.0
193.78598	25.0
197.792374	29.0
207.661972	21.0
214.988159	21.0
220.084305	22.0
221.057297	23.0
269.260468	23.0
289.047638	21.0
302.933838	21.0
312.989899	24.0
356.836426	25.0
370.847412	36.0
390.058136	30.0
397.681091	23.0
515.856934	24.0
563.802673	21.0
597.483704	25.0
664.87854	29.0
674.16626	29.0
691.642151	31.0
715.095093	24.0
740.511658	26.0
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816.960327	22.0
821.320435	24.0
847.802124	25.0
895.049072	27.0
969.514709	25.0
1018.438965	26.0
1054.093262	21.0
1105.861938	35.0
1133.741089	21.0
1212.342285	23.0
1240.857056	21.0
1297.558716	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431087
PEPMASS=531.439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_L(-)-menthol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1CCC(C(C)C)C(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)C1
INCHI=InChI=1S/C34H58O4/c1-20(2)25-10-7-21(3)17-30(25)38-32(37)14-8-22(4)27-12-13-28-26-11-9-23-18-24(35)15-16-33(23,5)29(26)19-31(36)34(27,28)6/h20-31,35-36H,7-19H2,1-6H3/t21?,22-,23-,24-,25?,26+,27-,28+,29+,30?,31+,33+,34-/m1/s1
INCHIAUX=GBRFXNQHTTVUBR-LYNSGAOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431087
SCANS=4242
415.275818	256.266724
553.422241	57865.933594
553.471863	51.041428
571.433289	56.240509
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431088
PEPMASS=465.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O5/c1-5-20(16-29)33-26(32)11-6-17(2)22-9-10-23-21-8-7-18-14-19(30)12-13-27(18,3)24(21)15-25(31)28(22,23)4/h17-25,29-31H,5-16H2,1-4H3/t17-,18-,19-,20?,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=MMOXKVYHOQJQSD-LGFUDXITSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431088
SCANS=4244
73.067406	103.503624
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81.073761	187.978775
83.087105	212.582336
85.064552	328.274841
91.054901	307.827118
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105.070168	424.753967
107.085358	1199.108643
109.101288	584.884033
111.081879	81.179092
115.073936	112.882507
119.08532	1078.949951
121.100906	833.328186
121.105797	110.869568
123.115555	379.550201
123.120918	124.227226
127.074333	1015.977966
129.066727	98.006729
133.100494	1174.083374
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137.097015	178.993271
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147.11615	1557.546265
149.095413	164.593018
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159.11644	1020.809082
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163.109695	476.377319
163.149002	707.553467
165.124817	122.386131
167.105591	414.124481
169.122849	86.0
171.116791	305.109222
173.132187	574.246155
175.111801	113.029106
175.148972	872.973755
177.126816	601.165894
181.12149	389.80127
183.116867	118.013458
185.134338	168.565216
187.145569	419.593628
189.162354	675.334473
193.12059	363.536987
195.136612	904.240173
199.147964	296.061066
201.16153	936.475037
203.141159	499.141479
203.178558	848.491943
205.159088	249.061081
207.135391	517.680054
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211.148285	833.01123
213.163589	613.693665
215.178848	2168.245605
217.194	674.639465
219.174332	102.869041
221.152435	681.202759
223.171646	91.476189
225.160446	218.289047
225.163116	246.950821
227.180145	455.152893
229.158371	960.386658
229.195709	834.036072
233.150208	114.565735
235.167343	339.715759
239.178299	239.516556
241.194183	344.598541
243.173691	663.492859
243.210999	1305.407593
247.168915	908.733093
249.181412	318.148834
253.19339	179.332047
257.188171	378.753326
257.228333	167.931351
261.18634	512.079712
263.201111	508.120667
275.200165	575.586548
279.196289	223.048035
281.210693	112.330742
293.210999	301.838104
297.219055	417.65567
297.26532	163.577393
301.212463	193.709732
307.226227	231.81987
311.27417	238.697906
315.229401	149.454971
319.224365	195.498215
321.256226	3377.028564
333.240051	330.593262
339.267975	10843.624023
347.253998	186.184402
355.263031	128.337479
356.274689	82.282608
357.262207	153.631973
357.278656	13313.916016
373.268311	100.938591
411.32489	1973.216919
429.308502	213.137726
429.33551	35839.710938
447.346252	3301.425781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431090
PEPMASS=454.382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-heptanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H54O4/c1-6-7-8-9-21(3)35-29(34)15-10-20(2)25-13-14-26-24-12-11-22-18-23(32)16-17-30(22,4)27(24)19-28(33)31(25,26)5/h20-28,32-33H,6-19H2,1-5H3/t20-,21?,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=HMAVBWOUXNVPAJ-NUCKJKKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431090
SCANS=4246
67.054405	1120.218872
79.054276	1563.594482
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83.048981	497.569153
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93.06974	5947.479492
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97.064049	511.994965
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99.043587	478.569611
101.059677	5336.59082
105.069763	5526.813965
107.085579	10339.206055
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109.101135	9730.479492
115.074593	938.332825
117.070175	974.979309
119.08535	8060.361328
121.100891	9650.303711
123.080009	1778.355835
123.116516	2828.674316
125.095642	773.347534
127.075371	1771.285889
129.091858	447.291901
131.084961	2919.0271
133.100861	11825.798828
135.079376	1751.782471
135.116577	16650.832031
137.095581	2244.843994
137.13176	1022.606445
141.090408	2135.065186
143.085114	1012.484253
145.101028	5801.823242
147.080139	809.649536
147.116699	13849.331055
149.095398	3676.62207
149.131912	13239.27832
151.112061	1572.234009
153.090393	1298.510986
155.084976	648.359497
155.106583	1474.851807
157.101486	1685.556274
159.116699	8070.375
161.095703	934.654358
161.132095	15903.660156
163.111313	2978.354004
163.147781	7656.367188
165.127319	786.387512
167.106186	2737.688965
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171.116623	1944.98645
173.095245	659.65918
173.132523	5525.193359
175.111511	3349.814209
175.148224	10232.454102
177.127655	5477.978516
177.163696	3203.333252
179.106506	455.714386
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183.116272	1375.67749
183.137207	599.059875
185.132355	3435.235596
187.111694	926.464294
187.148056	6419.268555
189.126862	2858.012451
189.163132	7343.210938
191.142059	1894.05249
193.122818	864.656738
193.158615	445.384857
195.138107	4327.458496
196.122925	430.881989
197.132263	1536.887573
199.147919	2976.664551
199.169373	1025.04895
201.163177	10543.616211
203.142456	5836.635254
203.179321	5922.668945
205.158157	1546.845703
207.137497	883.367065
209.152115	1233.540283
211.147644	8301.842773
213.163483	2354.900879
215.141525	1849.494507
215.179184	22859.033203
217.158127	2466.997559
217.195236	2821.5271
219.173569	689.355835
221.153824	3623.199707
223.170303	786.651123
225.163925	5565.322754
227.179688	2513.463623
229.158218	9330.334961
229.194855	8954.472656
231.174347	1967.693848
233.152359	419.655487
235.169052	1161.938354
237.184311	448.908966
239.178589	2528.997803
239.199203	875.928284
241.193832	2325.671387
243.174484	5221.84082
243.210098	10087.30957
245.191666	1051.722046
247.168716	2888.220459
249.18457	873.926392
251.180313	594.100647
251.198456	1136.482056
253.2173	912.627136
255.174469	423.687866
255.209641	500.701019
257.18985	3278.827393
257.226196	1377.637817
261.183807	2063.765381
263.200775	658.097534
265.195404	789.410828
265.21637	2062.929932
267.230621	443.05307
275.201813	1280.064453
277.218292	570.643738
279.209229	647.602905
279.230865	2233.242188
281.224762	746.313049
283.205078	865.796448
291.2323	3071.770264
293.246918	5877.384277
295.241913	1580.786865
297.219452	1094.911133
297.258484	3093.379639
301.212799	530.606689
305.247437	3038.218018
307.262451	2857.154785
311.273132	1582.403076
319.263123	9890.915039
321.257202	17868.652344
331.26178	1093.908569
333.278625	5219.935547
339.268097	28910.591797
345.278625	11217.686523
347.2948	4448.17041
357.278717	19811.984375
359.29422	8070.662598
361.309021	3299.116211
373.309692	6786.114258
385.311005	493.643219
387.324249	584.437744
399.324768	1191.276123
437.376373	478.35968
455.388123	114322.242188
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431092
PEPMASS=491.408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H54O4/c1-6-7-8-9-21(3)35-29(34)15-10-20(2)25-13-14-26-24-12-11-22-18-23(32)16-17-30(22,4)27(24)19-28(33)31(25,26)5/h20-28,32-33H,6-19H2,1-5H3/t20-,21?,22-,23-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=HMAVBWOUXNVPAJ-NUCKJKKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431092
SCANS=4248
67.054405	1120.218872
79.054276	1563.594482
81.069679	4800.15332
83.048981	497.569153
83.085876	1389.123901
85.065048	935.377808
91.054237	2741.24707
93.06974	5947.479492
95.085396	7278.51123
97.064049	511.994965
97.100815	736.809143
99.043587	478.569611
101.059677	5336.59082
105.069763	5526.813965
107.085579	10339.206055
109.064957	772.350647
109.101135	9730.479492
115.074593	938.332825
117.070175	974.979309
119.08535	8060.361328
121.100891	9650.303711
123.080009	1778.355835
123.116516	2828.674316
125.095642	773.347534
127.075371	1771.285889
129.091858	447.291901
131.084961	2919.0271
133.100861	11825.798828
135.079376	1751.782471
135.116577	16650.832031
137.095581	2244.843994
137.13176	1022.606445
141.090408	2135.065186
143.085114	1012.484253
145.101028	5801.823242
147.080139	809.649536
147.116699	13849.331055
149.095398	3676.62207
149.131912	13239.27832
151.112061	1572.234009
153.090393	1298.510986
155.084976	648.359497
155.106583	1474.851807
157.101486	1685.556274
159.116699	8070.375
161.095703	934.654358
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163.111313	2978.354004
163.147781	7656.367188
165.127319	786.387512
167.106186	2737.688965
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175.111511	3349.814209
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177.127655	5477.978516
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183.116272	1375.67749
183.137207	599.059875
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187.111694	926.464294
187.148056	6419.268555
189.126862	2858.012451
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191.142059	1894.05249
193.122818	864.656738
193.158615	445.384857
195.138107	4327.458496
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213.163483	2354.900879
215.141525	1849.494507
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229.158218	9330.334961
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231.174347	1967.693848
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239.199203	875.928284
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243.174484	5221.84082
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245.191666	1051.722046
247.168716	2888.220459
249.18457	873.926392
251.180313	594.100647
251.198456	1136.482056
253.2173	912.627136
255.174469	423.687866
255.209641	500.701019
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257.226196	1377.637817
261.183807	2063.765381
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277.218292	570.643738
279.209229	647.602905
279.230865	2233.242188
281.224762	746.313049
283.205078	865.796448
291.2323	3071.770264
293.246918	5877.384277
295.241913	1580.786865
297.219452	1094.911133
297.258484	3093.379639
301.212799	530.606689
305.247437	3038.218018
307.262451	2857.154785
311.273132	1582.403076
319.263123	9890.915039
321.257202	17868.652344
331.26178	1093.908569
333.278625	5219.935547
339.268097	28910.591797
345.278625	11217.686523
347.2948	4448.17041
357.278717	19811.984375
359.29422	8070.662598
361.309021	3299.116211
373.309692	6786.114258
385.311005	493.643219
387.324249	584.437744
399.324768	1191.276123
437.376373	478.35968
455.388123	114322.242188
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431095
PEPMASS=440.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_(S)-(+)-2-hexanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=JKRQAUJPSBEWJY-HMJGQOCNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431095
SCANS=4252
20.618626	29.0
25.21183	40.0
37.536518	23.0
50.462616	21.0
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72.277405	21.0
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85.103973	66.0
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107.658813	30.0
122.845291	21.0
123.115555	69.0
128.106949	34.0
133.083588	103.0
134.218643	21.0
135.116226	211.0
162.114471	21.0
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171.113022	91.635925
171.8013	25.0
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188.512375	35.0
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232.542343	26.0
240.150604	41.0
243.210648	69.0
249.184799	39.0
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275.207214	35.0
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286.881042	29.0
287.205353	71.0
321.258301	51.0
357.279633	550.631592
358.281097	89.0
358.719452	38.0
363.470428	21.0
372.163879	159.0
375.86322	30.0
392.603271	23.0
441.312347	52.0
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441.375854	79.064514
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465.104431	31.0
605.410583	23.0
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953.108582	35.0
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1002.927856	21.0
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1219.949707	21.0
1229.908813	22.0
1250.977539	21.0
1285.502686	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431097
PEPMASS=460.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H48O4/c1-5-21-8-6-7-9-28(21)36-30(35)15-10-20(2)25-13-14-26-24-12-11-22-18-23(33)16-17-31(22,3)27(24)19-29(34)32(25,26)4/h6-9,20,22-27,29,33-34H,5,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1
INCHIAUX=FTILDQKJSKFQSY-AHXXUNFLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431097
SCANS=4255
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117.070259	73.637306
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121.062332	88.773331
121.067314	155.665359
121.101501	324.163879
121.106544	68.392479
123.080322	866.553223
125.098686	92.366394
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133.102051	638.518799
135.077423	42.591824
135.11731	716.647705
137.099136	39.491123
143.083801	174.804855
145.100784	200.914886
147.116333	828.992371
149.13356	392.78656
157.103195	67.884438
159.115906	429.600922
161.132935	826.627319
163.111633	59.033012
163.147522	290.822601
169.098907	67.944862
169.105789	73.980515
171.116135	205.8255
173.130844	105.936935
175.112946	219.787125
175.148926	389.552185
177.127655	305.14325
177.163773	205.515686
183.113998	80.472969
187.109497	30.967731
189.127945	142.820618
189.163574	405.404785
191.141556	105.840286
198.133728	50.941967
199.147583	130.188995
201.16272	870.172668
203.142868	589.283936
203.17804	122.963066
205.121719	108.050743
205.158783	94.357979
209.132645	63.971848
211.146912	281.778229
213.163162	146.0737
215.142029	82.330658
215.178894	1047.82373
217.160049	210.032562
217.195343	75.733467
219.136093	59.070251
225.162369	216.342896
227.179214	146.026489
229.157486	205.193848
229.160233	408.029846
229.194321	370.8255
231.172058	167.619949
239.177032	222.307968
241.189224	67.971931
241.196884	66.044159
243.174255	128.863052
243.211121	354.013
245.185501	27.241442
257.188843	261.724335
259.16745	85.910194
265.192993	35.600574
271.167664	63.335182
279.21106	114.260757
281.223785	78.888901
295.239044	134.931152
297.183136	92.784554
297.251526	142.080719
299.202576	195.189499
311.274353	56.699951
321.260712	817.424622
325.219391	345.734985
327.233429	105.204369
339.226501	221.430115
339.267853	1707.557129
340.266632	125.923759
351.231873	506.827972
353.241669	118.829788
353.248291	41.541237
365.245544	463.595978
379.260834	508.836456
391.267029	45.589348
461.288361	44.142956
461.310486	46.185055
461.341553	4430.809082
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431099
PEPMASS=497.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H48O4/c1-5-21-8-6-7-9-28(21)36-30(35)15-10-20(2)25-13-14-26-24-12-11-22-18-23(33)16-17-31(22,3)27(24)19-29(34)32(25,26)4/h6-9,20,22-27,29,33-34H,5,10-19H2,1-4H3/t20-,22-,23-,24+,25-,26+,27+,29+,31+,32-/m1/s1
INCHIAUX=FTILDQKJSKFQSY-AHXXUNFLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431099
SCANS=4257
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239.177673	1096.277832
241.195343	1748.503296
241.205536	235.0
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255.212463	314.587585
257.154663	431.0
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283.200348	298.131897
285.184937	1455.029419
293.22644	409.0
295.239624	669.553467
295.246704	297.500366
297.185608	1050.473022
297.223389	267.0
297.256256	2535.291016
299.20163	2438.703857
311.199585	2186.547119
311.272888	1106.376953
313.215851	562.666077
321.25766	14887.111328
325.215546	4459.696777
327.230103	621.0
337.216217	470.0
339.231018	2112.512451
339.268005	35446.355469
341.243103	233.0
341.251404	398.0
351.232544	4392.484863
353.245697	1641.599854
357.28064	4382.319824
365.247986	2567.947021
367.2612	998.236755
379.264832	2277.564209
391.265106	344.602692
393.278717	273.917389
405.279266	715.593323
419.290161	236.0
443.330688	717.0
461.313263	656.726562
461.341461	164410.484375
461.368591	1199.121704
461.936676	807.0
479.351929	4638.648438
514.388123	1199.410034
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431104
PEPMASS=504.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
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INCHIAUX=ISULEKCXAHGCKA-SCFFEKJCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431104
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431104
SCANS=4263
32.948502	36.0
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505.330902	387.745758
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1171.531738	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431106
PEPMASS=541.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
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INCHIAUX=ISULEKCXAHGCKA-SCFFEKJCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431106
SCANS=4265
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633.934021	21.0
703.936035	21.0
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1244.275879	21.0
1289.379272	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431110
PEPMASS=767.581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7CC[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7C[C@H](O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431110
SCANS=4270
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373.271118	119.0
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393.283905	76.0
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400.979645	60.0
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423.311646	90.0
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732.584595	397.702728
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750.881897	53.0
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767.429321	65.0
767.508545	66.0
767.583008	2988.37207
767.622314	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431112
PEPMASS=518.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-23,25,27-28,31-33,35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431112
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101.060638	128.672638
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435.287567	155.800369
483.306427	349.064087
501.320038	1965.481812
519.331177	270.449524
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431113
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
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INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
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SPECTRUMID=CCMSLIB00017431113
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391.209686	117.312622
423.290009	54.117287
483.305237	265.773743
483.315704	172.336365
501.320587	3507.31543
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431115
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CHQOZXWUHOXAOF-MRMAEQTCSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431115
SCANS=4276
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630.332092	21.0
635.763733	24.0
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711.616577	25.0
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714.295837	26.0
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813.60498	22.0
817.137939	21.0
841.925781	20.0
858.531433	21.0
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951.634888	27.0
1006.023743	27.0
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1099.067383	27.0
1112.934082	25.0
1133.312378	26.0
1172.379517	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431118
PEPMASS=464.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431118
SCANS=4280
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428.92395	1269.40979
446.362976	91367.632812
446.388885	512.584717
464.373322	24528.962891
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431119
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BYDUSYQNTZPZDN-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431119
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391.300323	473.359314
409.309784	6229.516602
427.320404	57286.558594
END IONS

BEGIN IONS
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427.320618	48105.378906
445.331177	1445.631836
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431122
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017431122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431122
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431123
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017431123
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491.374542	967.794617
END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
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137.133163	162.0
143.082901	135.0
145.102036	1092.807373
147.116608	1312.879639
149.094742	465.907623
149.130539	880.572815
151.096466	851.851807
151.111038	437.150391
153.127243	309.946655
155.086075	412.0
155.106537	387.569946
157.100372	789.395691
159.117004	3038.465088
161.131927	1571.27478
163.111069	418.700928
163.147598	532.0
163.158264	150.0
165.06871	132.0
167.085327	137.0
169.100677	547.967957
169.119324	115.0
171.116745	607.620239
173.131592	905.71875
175.110138	296.0
175.147202	1107.216797
177.111664	4028.103516
177.127136	896.643677
179.141846	114.917389
181.117981	127.0
183.11525	440.019348
185.132706	1376.733887
187.147522	1454.373535
189.125275	289.57193
189.130325	275.0
189.163849	199.0
189.166855	197.0
191.143585	440.620239
191.852798	131.0
195.105881	154.0
195.122528	42981.378906
195.133331	112.586647
199.148026	1471.0
201.162506	1173.139404
203.140793	948.876343
203.17749	521.304321
205.155472	500.551483
205.163834	296.0
211.147232	3205.502686
213.164566	2504.428955
213.172501	140.0
215.144958	238.0
215.179886	2308.252197
217.155899	654.687927
219.174255	684.0
223.153046	137.0
225.164047	3157.683594
227.172852	240.076385
227.178894	2041.625244
229.157959	4033.469971
229.168686	147.432327
229.187668	192.955811
229.194641	766.349609
231.173431	1597.532593
237.162354	131.0
239.179199	3204.946045
239.189819	159.0
241.195969	729.496826
243.174286	1897.96228
243.183823	151.0
243.210205	445.0
245.191055	458.69632
251.177444	506.482849
253.192902	390.038452
255.175995	135.0
255.210892	345.136353
257.188599	1462.187744
257.224884	172.0
257.230713	111.0
265.194214	654.409119
267.208679	394.0
269.222351	124.0
271.204956	389.0
273.18515	148.0
273.225189	126.397957
279.210571	334.192474
281.226135	324.0
283.205597	438.265808
293.225952	300.0
295.241608	2392.98999
297.221252	3133.410889
297.258423	859.325989
311.271729	712.230774
313.253174	358.130432
319.244507	124.0
321.23764	144.752213
321.239777	116.0
321.257446	31683.527344
323.275482	336.797668
339.244598	129.983414
339.268127	69248.765625
339.279175	310.0
339.289612	115.0
357.27832	4884.391602
358.285309	335.0
383.294403	35179.414062
383.32605	114.0
397.260315	193.0
401.305237	13986.805664
419.315033	2183.658447
423.276123	363.0
515.374817	465.047455
533.354919	123.0
533.366516	128.0
533.383789	41389.082031
551.393677	6638.598633
569.400879	372.55896
569.413147	381.686707
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431134
PEPMASS=518.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-22,24-25,27-28,31-32,34-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=DOJFXAGOVCXVRI-CZSDNQEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431134
SCANS=4299
93.070274	49.478367
321.260681	134.182831
339.266357	285.206055
519.377319	42.017307
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431135
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-22,24-25,27-28,31-32,34-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=DOJFXAGOVCXVRI-CZSDNQEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431135
SCANS=4300
85.028587	295.500183
107.086281	91.789368
109.028214	92.400345
109.10054	71.271698
145.099777	58.887478
149.13063	75.538597
159.117462	168.76535
215.171738	145.528992
227.177246	151.672043
339.266754	682.341248
357.279755	73.178391
501.319885	1201.129883
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431137
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-22,24-25,27-28,31-32,34-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=DOJFXAGOVCXVRI-CZSDNQEOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431137
SCANS=4302
69.033035	92.272232
85.027985	992.210693
93.068939	155.72728
95.085304	203.953354
97.02916	420.61499
105.069923	212.045624
107.085373	260.30014
109.027672	321.241974
109.102074	327.287567
117.070511	80.120232
119.085533	194.641556
121.100128	313.726227
121.103157	119.340576
123.115479	111.215584
127.033882	107.188919
127.038658	598.389038
127.042313	116.859833
129.056305	100.793716
131.086807	202.252884
133.100876	346.950043
135.080032	114.418129
135.115921	466.346313
143.085464	102.967506
145.04985	870.908203
145.100677	228.852356
147.116608	517.198914
149.132233	365.289154
159.115311	148.880676
159.119186	106.483093
161.132004	546.328979
163.112717	129.096085
163.147827	503.636261
167.105011	79.415611
171.116959	137.651657
173.094986	97.908821
173.131454	315.803589
175.109894	126.631081
175.147034	312.455322
175.152145	101.535065
177.126846	342.406586
177.165237	134.427795
181.120392	98.221153
185.130447	302.806
187.148087	206.487198
189.126572	220.37822
189.163467	221.949951
191.139816	131.164581
193.122803	101.606285
195.13739	100.499908
199.059784	185.22493
199.146378	240.681046
201.124496	92.069016
201.161377	250.67041
201.168045	134.073914
203.1427	184.981857
203.179886	276.953949
207.135788	92.314171
207.1409	109.169861
209.153366	82.812485
211.145294	412.189514
213.165222	459.329681
215.144348	123.822952
215.177963	572.65863
217.06987	166.427933
217.158783	92.232407
217.197205	81.773132
221.15303	180.803665
225.162827	278.856476
227.141113	162.865936
227.178391	333.8349
229.156631	575.504028
229.196777	240.966278
231.171295	134.456009
237.160721	99.476425
239.179138	265.330261
241.194443	295.970062
243.172852	229.649643
243.211441	111.607468
245.188522	130.778015
247.1689	80.134766
251.179474	81.652443
255.171951	82.500999
255.211349	114.321899
257.184357	119.877678
257.193085	155.312592
265.192688	166.399109
275.202942	115.099976
295.239868	204.581696
297.218323	192.370972
297.25705	106.900566
311.274109	198.432816
319.242065	324.39917
321.257355	2885.047607
337.251404	883.695129
339.176666	104.270409
339.267242	6511.98291
351.181946	137.813843
351.267059	83.490944
355.263306	260.490967
357.277649	3530.004395
365.19397	230.759537
365.20163	92.820801
373.205811	82.913834
375.29126	351.735321
391.209076	417.387756
393.227997	90.58078
405.222076	193.077637
405.233551	79.57296
407.239258	109.698624
407.250549	92.36776
419.245667	191.088608
447.286835	100.580322
465.302368	106.636139
483.308868	898.362427
501.320465	29797.195312
501.345093	122.489159
519.329468	1325.897827
537.343262	275.028748
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431138
PEPMASS=520.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-25,27-28,31-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=HFQJPGZYIKKHKX-GGTFZFKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431138
SCANS=4304
102.05426	102.256287
131.08551	70.205994
133.098495	104.53772
141.069427	52.443913
145.102051	72.121361
147.114487	399.924133
159.117416	155.609436
161.130814	243.226334
163.148453	147.912964
175.110229	82.640717
175.14801	139.743713
177.126511	135.578842
199.149124	98.53772
201.072433	132.750488
203.143295	150.843353
203.179642	115.050301
211.14537	145.469055
215.180405	146.510178
227.175018	65.15329
229.160706	523.19397
231.173691	44.059479
239.177551	117.981636
253.192474	79.734528
257.189331	38.521759
297.218597	278.182831
298.233795	74.393616
321.254578	1013.689392
339.26889	2384.350342
341.272156	89.318001
357.280365	474.823547
425.298492	75.487427
485.318115	227.854416
502.319672	79.965668
503.3349	733.562622
521.344238	926.606323
521.392273	426.197662
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431139
PEPMASS=501.917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D-Mannitol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-25,27-28,31-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=HFQJPGZYIKKHKX-GGTFZFKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431139
SCANS=4305
33.734138	41.0
52.648056	31.0
69.069252	42.0
70.037758	93.0
85.028442	41.0
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105.070152	98.0
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123.080528	77.0
127.039352	49.0
129.054932	594.299988
131.109406	97.0
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137.131973	52.0
143.085526	101.0
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149.093277	98.0
149.099304	148.0
149.133041	58.0
157.101181	62.0
159.117249	195.0
163.145554	140.0
169.109055	82.0
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183.112564	75.0
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187.145996	321.0
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191.142807	67.0
193.123138	69.0
200.060654	78.0
201.075119	342.0
201.1017	88.0
202.132812	61.0
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205.145889	77.0
205.160019	70.0
211.155731	61.0
213.163544	232.0
215.178024	216.0
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218.198669	38.0
227.190079	98.0
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230.196609	81.0
235.172241	54.0
239.182205	32.0
243.167587	68.0
243.204514	72.0
245.193481	82.0
248.145493	84.0
249.184814	73.0
251.176147	85.0
261.189514	78.0
263.056885	90.0
263.068359	276.0
263.739044	32.0
266.209198	59.0
285.650726	37.0
294.223755	56.0
297.258575	112.0
299.167572	86.0
311.269379	54.0
311.445221	48.0
315.117798	90.0
316.273102	46.0
321.25119	321.0
321.259186	825.0
322.2211	39.0
322.260925	60.0
335.240112	66.0
339.238983	66.0
339.255768	137.0
339.266785	1464.885254
339.300781	44.0
339.382568	36.0
340.27475	165.0
357.273102	98.0
357.279785	225.0
363.220306	79.0
376.2995	62.0
381.232544	39.0
397.04776	52.0
429.278442	36.0
434.256256	37.0
439.167664	69.0
452.806946	31.0
455.306732	47.0
467.288055	62.0
467.305115	49.0
484.30899	78.0
485.097504	54.0
485.327484	813.157104
502.318085	143.949997
503.235565	46.0
503.295349	156.0
503.334869	1075.33728
504.344299	97.861473
592.756409	36.0
882.858459	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431141
PEPMASS=557.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H52O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-25,27-28,31-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,23-,24-,25+,27-,28-,29+,30-/m1/s1
INCHIAUX=HFQJPGZYIKKHKX-GGTFZFKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431141
SCANS=4307
67.053818	112.371567
69.033829	699.736694
79.054283	156.362778
81.070305	740.738342
83.049278	368.586029
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85.027969	345.824219
85.065033	181.705612
87.043816	262.074402
91.054268	360.644318
93.069931	587.734497
95.08551	1197.02002
99.043526	631.466919
101.058167	102.877808
103.037987	125.044357
105.069206	650.345276
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521.346863	29738.054688
539.356323	2199.132812
557.368774	668.852539
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431146
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431147
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431147
SCANS=4315
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309.252502	43.880436
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465.296387	209.388885
484.311401	146.373779
484.321991	101.987984
501.32016	4173.821289
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431149
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017431149
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017431151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431151
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311.153442	117.944443
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311.269379	70.0
320.614929	86.0
321.257233	1603.555542
325.183838	169.0
339.268188	4653.984375
345.181824	68.0
357.279022	880.270386
365.20871	71.0
375.299164	75.0
403.218353	165.0
405.244171	175.0
415.302948	71.0
417.247192	178.142853
431.260895	212.0
432.305176	73.0
433.269897	74.0
433.370514	73.0
445.277283	103.0
457.271484	133.128265
457.274994	100.999641
471.291412	371.768585
485.304321	150.0
499.329956	84.0
525.329895	80.0
549.378052	196.75
567.356323	167.44841
567.38269	18436.203125
568.355286	103.0
568.406189	77.0
585.391602	1160.630371
620.426575	1836.662354
621.43927	238.584167
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431155
PEPMASS=608.424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PLZYNEIMRWHJPP-IMYDZQNZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431155
SCANS=4326
26.001179	23.0
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255.234589	29.0
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271.168884	339.903229
271.190552	87.0
277.857025	29.0
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309.001831	29.0
311.270721	106.938461
321.257385	599.433716
339.266357	1577.143799
357.276642	176.029419
373.157593	39.0
376.117676	27.0
397.956573	24.0
411.297241	39.0
421.073486	31.0
427.303894	22.0
429.286591	40.0
440.318024	33.0
445.278046	57.0
459.281799	77.0
466.648407	21.0
473.300537	53.0
476.325531	48.0
513.337585	139.0
527.335388	67.0
527.351257	62.0
527.373901	38.0
591.402283	65.0
607.826111	31.0
608.607239	60.0
609.426819	3355.399414
609.466736	32.0
609.486267	63.0
610.412231	35.0
610.43811	213.118881
610.865723	21.0
612.581238	29.0
623.102295	21.0
627.419861	65.0
627.438782	772.308533
628.460754	51.0
628.49292	35.0
628.928284	29.0
636.649658	25.0
662.461182	52.0
662.480469	272.242767
663.352844	27.0
675.465637	25.0
733.261292	24.0
765.358887	24.0
778.748352	25.0
808.389954	23.0
871.249329	26.0
889.75238	21.0
908.485596	25.0
923.553833	24.0
925.795044	22.0
960.793945	26.0
974.143738	37.0
980.741882	25.0
1007.382324	21.0
1017.59198	22.0
1052.732178	26.0
1063.19104	21.0
1077.403442	22.0
1085.931274	25.0
1171.271606	24.0
1175.262939	21.0
1183.106445	34.0
1282.921631	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431157
PEPMASS=517.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O7/c1-17(4-9-28(35)37-26-16-36-20(15-31)13-25(26)33)22-7-8-23-21-6-5-18-12-19(32)10-11-29(18,2)24(21)14-27(34)30(22,23)3/h13,16-19,21-24,27,31-32,34H,4-12,14-15H2,1-3H3/t17-,18-,19-,21+,22-,23+,24+,27+,29+,30-/m1/s1
INCHIAUX=KLYDYMXEGIGUBW-ARFZLCBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431157
SCANS=4329
125.023834	360.411041
133.101547	106.204254
135.11647	183.447464
143.034271	97.458481
147.118347	130.816681
149.135803	77.287285
161.130539	239.492188
163.148041	72.99633
175.148071	129.476852
187.148178	65.99633
203.179031	64.149155
243.208023	92.738426
291.12323	67.138138
319.150818	143.985306
319.158691	80.880234
339.269867	57.160175
345.16507	50.447464
347.183044	88.254227
371.189484	208.620361
373.196808	106.313515
399.221466	95.603966
481.293182	3206.953857
499.308563	253.823792
518.314026	151.147537
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431158
PEPMASS=446.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=DCA_p-cresol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C31H46O4/c1-19-5-9-23(10-6-19)35-29(34)14-7-20(2)25-12-13-26-24-11-8-21-17-22(32)15-16-30(21,3)27(24)18-28(33)31(25,26)4/h5-6,9-10,20-22,24-28,32-33H,7-8,11-18H2,1-4H3/t20-,21-,22-,24+,25-,26+,27+,28+,30+,31-/m1/s1
INCHIAUX=FTGRNCWTTVYZKI-WAEPSLEGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431158
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431158
SCANS=4331
73.978363	116.0
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83.085403	117.0
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223.148224	53.0
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235.149536	35.0
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247.168823	140.0
249.16301	79.0
251.174576	83.0
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255.210861	592.045471
259.168243	343.436371
265.160614	60.0
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273.179718	67.0
282.239105	55.0
283.236206	42.0
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317.25296	39.0
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324.202454	40.0
325.215851	60.0
327.236725	63.0
333.266663	41.0
337.215637	259.0
337.250336	199.290268
339.230896	131.0
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347.27063	90.574074
351.224335	56.0
351.233582	37.0
355.262146	1419.849731
355.345032	69.0
356.253265	52.0
356.283051	58.0
365.244537	95.0
371.292633	125.0
411.307953	62.0
429.315216	49.0
447.324677	1262.25
448.264496	115.0
448.337616	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431163
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431163
SCANS=4337
38.015282	81.449471
39.023064	639.242798
43.018135	11688.770508
44.973972	29.823248
50.015572	315.240814
51.022984	3756.614502
53.00259	277.034119
53.039085	543.429688
55.017956	526.132568
55.020985	122.600632
61.008862	31.837746
62.015564	100.34362
63.021961	299.842133
63.023792	395.071503
65.03862	1294.34668
67.017181	83.01387
67.054337	84.64006
67.934975	56.317818
68.932724	39.697235
68.996826	3575.344482
69.045235	83.882202
70.94294	69.640907
71.031891	71.098404
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77.02343	100.774811
77.026382	84.038986
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77.047401	70.762634
78.044121	592.719421
79.054062	3474.179443
81.031418	217.534988
81.072182	67.126015
83.049103	544.369629
89.039314	147.636658
91.053444	116.616318
93.033798	637.589417
94.07399	38.147663
98.0177	57.385735
104.946259	16.19038
107.042992	107.003975
107.049171	34741.199219
107.250015	45.920444
111.04496	1103.980469
127.054932	51.38063
134.992615	70.08712
135.043869	15178.166992
153.054764	4728.268066
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431164
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431164
SCANS=4338
23.584745	79.0
28.254156	99.0
29.002739	67.0
29.014242	338.0
37.006943	147.0
38.014385	98.0
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93.033409	206.0
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95.03437	100.0
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96.04216	73.0
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105.044052	591.439758
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107.048515	78.0
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107.060333	90470.0
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108.068115	17563.265625
111.029388	88.0
121.026917	81.0
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122.084496	321.0
122.782982	75.0
123.041412	169.968613
123.044281	376.031403
123.080765	111.0
123.091675	61901.0
123.377357	73.0
124.045685	81.0
124.055367	123.0
124.086357	409.0
124.114929	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431165
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431165
SCANS=4339
37.007565	504.900909
38.015114	259.47522
39.016457	61.935516
39.023415	3778.191895
41.038914	6451.789551
49.006817	71.758324
50.015129	2415.112305
52.020832	67.746788
52.030998	17228.75
52.039154	43.539711
53.002674	906.557617
53.038689	470.456085
53.998653	83.660553
54.009529	102.215202
55.018333	2858.219727
55.054367	142.547836
63.022823	450.03183
64.030853	163.026474
65.038773	13220.857422
65.046417	124.604195
67.054573	4628.54248
67.989342	148.950455
68.025528	811.034729
69.033554	1624.111816
77.038414	13058.412109
79.017776	2947.401367
80.025688	23009.048828
81.033371	2019.84436
83.049759	451.825012
84.079224	146.896637
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92.024734	319.788208
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95.037865	715.69989
95.042374	665.517456
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95.800491	33.324509
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95.891945	26.581127
96.019608	787.929504
96.023766	214.348892
96.036453	52.132374
96.182327	37.309566
96.336021	33.445347
97.028206	20208.181641
97.063995	256.074707
100.952957	327.927734
102.969215	341.415558
105.035019	119.044823
107.012466	3562.523926
108.020798	6398.273926
109.027931	1118.078369
109.063438	85.094368
110.035667	2277.22168
112.051826	312.989777
112.96814	71.551247
120.978531	66.26815
121.028389	904.16217
121.039093	116.044823
122.032753	164.245636
122.037468	298.914124
123.04422	17364.089844
123.951378	67.622543
124.051605	985.402832
124.477005	33.86422
125.005035	46.66396
125.023361	27897.851562
125.037415	74.498299
125.060432	49.958584
126.069611	129.65242
127.075424	1623.954834
130.975388	131.746796
137.023499	155.607605
138.031723	196.975845
139.038727	1132.627319
140.046661	38166.351562
146.959015	383.849579
147.961975	63.403931
150.03035	71.03801
151.038345	124.463699
154.061722	210.494888
155.070786	2756.539795
164.969833	159.440628
168.041016	88.746788
183.066589	105.976936
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431167
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431167
SCANS=4342
41.03994	116.789719
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105.032478	64.927414
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133.079758	44.303299
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163.074066	102.277176
165.06955	1590.484131
166.077332	210.290466
167.085464	710.40155
167.092682	42.000015
168.054749	60.91296
169.064804	532.536316
169.07637	441.394928
169.101028	258.68866
171.0802	3075.224854
172.08844	708.648621
173.095901	2091.495361
175.075653	173.241974
176.061356	44.822823
177.070007	148.677429
178.077713	622.681519
179.085602	1614.402222
181.064026	1269.304932
181.101151	84.302673
183.079819	4430.446777
183.114639	48.82888
184.095886	64.165337
185.095978	2299.133301
187.111801	218.532837
189.088776	129.471802
193.10112	228.299652
194.073883	177.40892
195.079742	591.559204
195.089188	31.801296
197.084656	84.553658
197.095917	11843.054688
201.127655	2270.63916
207.114334	34.535366
209.095657	910.755798
211.11113	4393.507812
211.147354	67.278259
213.126648	7504.487793
214.132904	249.511536
223.11084	123.743668
224.119843	463.698608
227.141663	71.791458
229.120346	86.998672
237.134415	27.639137
238.137253	357.789093
251.139542	159.77063
253.158554	16883.660156
253.177139	32.10762
271.16864	1961.837646
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431168
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431168
SCANS=4343
56.942307	156.075806
69.044601	2163.023438
72.081024	1127.903076
84.056252	367.10321
97.028427	1247.632935
113.02327	985.060059
142.134125	6425.489258
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431174
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431174
SCANS=4350
39.022808	678.56604
41.038857	786.622192
42.033821	326.681824
44.050064	941.75293
53.038578	2001.041748
55.054138	2197.345703
56.049656	773.5354
65.038956	1211.473999
66.046722	537.997131
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69.057152	746.753662
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79.054253	21184.496094
80.049583	6244.960449
81.06971	31159.121094
82.064941	10820.287109
84.080917	1467.543823
91.0541	5500.931641
93.05732	1640.783936
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101.03833	793.569031
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210.127731	824.666931
212.106125	387.244934
214.121704	423.190674
217.090546	963.949097
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219.103531	1482.468506
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221.106995	2893.084717
222.127441	1464.221436
223.122406	5286.302734
224.142685	882.575562
230.096008	340.122406
231.101868	504.370972
232.112045	1628.836426
233.10614	316.734467
233.118729	599.196777
234.127731	6838.906738
235.122467	5308.695312
236.143707	1297.561646
238.158173	643.505554
246.127274	1334.879272
247.122971	627.96106
248.131516	357.323853
248.143021	3433.229492
250.158615	531.842651
252.137787	2079.666992
260.139587	484.382019
265.1698	318.129333
266.153748	1435.292725
267.186005	1566.500732
275.156189	308.113953
277.169769	60395.882812
295.155304	371.187622
295.180328	513230.46875
295.201263	20746.78125
295.634491	1214.584839
295.649628	1241.508057
295.654938	307.203796
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431176
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431176
SCANS=4353
37.006516	124.440437
39.021828	688.935181
43.008423	78.43985
43.017384	13864.067383
43.247211	29.0
50.014458	491.8396
51.02232	4777.600098
53.002045	387.387177
53.037388	521.402222
53.042545	82.560249
55.017361	948.283203
63.021561	464.039642
65.038055	1145.87793
67.932129	66.080025
68.996376	3929.963379
72.936806	60.60004
77.027809	36.120056
77.038094	25268.050781
77.048386	53.0
78.045242	300.753815
79.018234	177.879898
79.053543	4592.664551
81.032921	425.879059
83.0495	645.896484
89.037872	211.039688
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105.044128	105.600136
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111.044044	1600.088501
134.985718	42.760082
134.991959	72.480133
135.009979	121.200027
135.043976	19033.171875
153.054535	5379.520508
153.06308	52.079971
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431178
PEPMASS=533.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=C/CC=O)/C(=C/O)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H48O7/c1-19(7-12-29(36)38-27(18-33)26(37-4)6-5-15-32)23-10-11-24-22-9-8-20-16-21(34)13-14-30(20,2)25(22)17-28(35)31(23,24)3/h6,15,18-25,28,33-35H,5,7-14,16-17H2,1-4H3/b26-6+,27-18-/t19-,20-,21-,22+,23-,24+,25+,28+,30+,31-/m1/s1
INCHIAUX=ODYDGUNOMHZTPB-FYHLVJJGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431178
SCANS=4356
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323.238647	159.960114
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333.227081	260.46051
390.283875	85.636131
408.290741	54.707432
426.304291	109.3862
434.270203	64.946297
453.352753	76.709328
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460.187469	74.735916
479.327179	475.603882
479.333435	28.357311
497.338135	2775.712646
515.343628	1878.455811
515.375	88.450737
515.394104	57.903099
533.328064	215.885452
533.356873	40069.230469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431179
PEPMASS=520.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C33H48O7/c1-19(6-11-30(37)40-31-27(38-4)14-20(18-34)15-28(31)39-5)24-9-10-25-23-8-7-21-16-22(35)12-13-32(21,2)26(23)17-29(36)33(24,25)3/h14-15,18-19,21-26,29,35-36H,6-13,16-17H2,1-5H3/t19-,21-,22-,23+,24-,25+,26+,29+,32+,33-/m1/s1
INCHIAUX=UXVPFGJOBXQZSD-PHZZZIADSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431179
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431179
SCANS=4357
77.039429	221.545898
91.054482	982.648926
93.070641	266.916199
105.033363	57.118515
109.101357	502.446991
121.065109	17138.011719
121.075096	125.237724
123.091736	83.201241
123.117912	213.588348
131.085999	110.772949
135.116867	243.010315
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149.05899	17901.230469
149.095734	127.177765
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155.08371	210.12854
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175.112183	484.79071
175.148056	563.47644
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181.120941	260.220551
183.113403	294.438293
185.131866	673.088013
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197.132477	276.768188
199.072983	59.988972
199.145889	557.670898
201.15976	270.983856
201.166855	53.174149
207.138519	397.83078
211.146545	300.190063
213.12558	129.919968
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223.145294	340.761383
225.16394	134.150986
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231.179626	49.929077
233.130157	80.604126
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247.149704	190.96106
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249.185989	52.952408
251.180176	188.550644
253.195221	631.264526
259.206299	41.468822
261.184326	53.801708
263.201752	483.428772
269.192566	73.876724
279.212219	208.591751
297.186646	117.786575
307.244385	145.947113
309.260193	206.126907
319.22876	124.325806
319.247437	1084.309082
325.257355	101.492714
335.241486	1687.863647
337.256714	2178.282471
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343.262238	214.932648
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353.233978	60.296688
353.252075	2799.711914
355.251099	38.66608
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371.262817	877.760986
425.285706	880.708679
443.296661	1899.266846
461.30661	845.315552
471.288177	356.728394
471.295105	12.72672
503.316681	2927.352051
521.326233	853.042297
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431181
PEPMASS=557.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=UXVPFGJOBXQZSD-PHZZZIADSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431181
SCANS=4359
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161.131119	3174.774414
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171.114777	773.60022
175.146194	952.500977
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181.120331	387.522827
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203.143936	200.84375
207.137817	762.066711
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211.146698	516.29126
217.158813	301.553802
222.135406	72.488892
227.177521	473.709412
231.138275	404.449249
241.197021	417.800018
245.153076	483.5224
249.163788	285.40741
251.174774	179.399734
253.194794	820.304565
255.212616	456.915222
259.170471	452.411133
261.178162	61.359261
263.145325	147.858414
269.18692	132.51535
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273.185883	322.164215
277.162262	66.444443
279.211304	65.362961
281.229187	206.092606
283.248413	78.31852
287.207764	48.766666
293.229767	113.292595
294.232697	83.645172
295.24588	248.655991
301.218903	43.448147
309.262024	765.762573
317.232117	641.074402
319.232391	127.759262
319.243958	1960.422729
325.191467	64.574074
325.257019	932.113464
327.273041	693.301147
335.240753	2451.625
337.256531	10889.460938
339.238464	570.113953
343.266846	1270.046631
353.232452	238.662964
353.252075	7073.503906
355.193359	286.010773
355.267365	25684.621094
371.26123	3654.763916
373.278625	3818.866699
373.298523	63.193729
425.283691	377.162964
443.29657	2446.61499
471.286591	442.907318
503.315277	7911.708008
521.325806	5536.795898
539.331299	331.229645
539.34375	187.625931
557.228821	43.425926
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431184
PEPMASS=509.382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=FQMJJQVCKZGUIG-GUERFBEHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431184
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431184
SCANS=4363
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42.690617	31.0
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160.077621	60.0
161.134079	300.0
165.127609	62.0
167.143295	46.0
173.13147	241.521744
175.145477	75.0
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183.119797	37.0
185.129364	50.0
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195.137772	77.0
201.162659	82.0
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215.179779	147.0
221.149612	90.0
225.158737	37.0
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230.095047	63.0
234.156921	73.0
239.179718	49.0
242.164627	92.0
271.200684	46.0
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284.181061	52.0
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295.207489	86.0
309.249939	40.0
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319.239471	156.910339
319.245941	210.089661
335.240601	67.0
337.257111	913.933594
347.264252	48.0
355.266083	560.64032
361.27713	93.0
363.070312	103.0
372.948242	36.0
373.262695	48.0
373.279572	138.0
373.29129	48.0
379.2164	54.0
392.284393	71.0
402.311737	53.0
413.243408	30.0
413.299561	71.0
413.309601	42.0
418.335236	34.0
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444.309753	46.0
444.353455	52.0
447.200989	31.0
455.342041	266.0
455.354248	1309.720947
473.358887	150.0
474.296875	41.0
491.372223	121.0
498.462494	29.0
507.450226	33.0
508.281769	64.0
509.225342	32.0
509.272247	145.0
509.282867	64.0
509.309937	60.0
509.338898	44.0
510.252228	42.0
756.348389	36.0
763.236938	27.0
776.912415	35.0
886.205994	31.0
977.000366	29.0
1032.481201	33.0
1081.31897	28.0
1257.344238	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431185
PEPMASS=444.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=RUXXGGSTSIWGMZ-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431185
SCANS=4364
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119.086227	717.224487
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127.07473	742.811279
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131.085419	555.798462
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167.107376	83.482491
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355.267822	6684.818848
373.277161	1968.442749
409.315247	83.827759
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427.32373	5256.924316
428.323303	99.614349
445.265381	45.679165
445.310455	88.728279
445.330658	738.53772
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431186
PEPMASS=425.905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RUXXGGSTSIWGMZ-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431186
SCANS=4365
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355.262451	87.885002
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427.236267	115.731796
427.269379	12330.386719
427.323212	350.838287
427.361938	41.264801
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431188
PEPMASS=481.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H48O6/c1-18(4-9-26(32)34-15-14-33-13-12-29)22-7-8-23-21-6-5-19-16-20(30)10-11-27(19,2)24(21)17-25(31)28(22,23)3/h18-25,29-31H,4-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,25+,27+,28-/m1/s1
INCHIAUX=RUXXGGSTSIWGMZ-BJICXTOASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431188
SCANS=4367
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117.068565	560.791199
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431191
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431191
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431191
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431193
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017431193
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431196
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431196
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431196
SCANS=4376
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398.286682	75.357674
401.309174	1220.019897
413.309143	49598.292969
431.317169	2689.796143
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431197
PEPMASS=411.891
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_chimyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=NAAUOFNNKYXWIW-XMPBFCCXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431197
SCANS=4377
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413.308624	6290.911621
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431199
PEPMASS=467.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=NAAUOFNNKYXWIW-XMPBFCCXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431199
SCANS=4379
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413.870361	449.504211
431.31897	27384.089844
449.327942	2119.4104
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431201
PEPMASS=517.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=Hyocholic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=HOXJAAICJLGJPE-ARFZLCBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431201
SCANS=4381
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371.262512	83.545143
445.276764	79.72718
463.285339	448.829803
481.295563	1042.175659
499.30246	156.851608
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431203
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431203
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431203
SCANS=4384
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1257.428223	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431204
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431204
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431204
SCANS=4385
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38.01561	103.727127
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100.950813	76.437897
100.953323	144.510101
100.956581	102.871841
102.97007	379.1409
105.034882	79.500961
107.013527	2443.293457
108.015564	122.607964
108.021446	3497.611328
109.02874	958.506592
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120.950661	31.637035
120.981041	74.072624
121.028297	305.578369
122.03624	437.95636
123.044319	9214.571289
124.054237	279.719849
125.023544	17940.728516
126.030945	136.040543
126.067513	105.958794
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130.975052	130.029922
139.036423	208.57164
139.039963	369.56488
140.046783	21268.466797
146.957947	246.266785
147.957199	54.22744
154.064087	78.840553
155.069687	1544.618774
165.050308	36.606113
167.034515	79.07048
174.962936	100.426758
183.071609	36.956627
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431206
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431206
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431206
SCANS=4388
41.038136	52.964603
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43.022503	36.532913
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91.054062	2988.883789
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125.096771	205.265808
127.054268	993.386292
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131.049301	2010.946777
131.08107	34.820148
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141.061249	69.248772
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143.0495	69.167747
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156.055374	36.045475
156.089645	75.828445
157.049988	54.036926
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159.093704	75.554138
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161.097549	92.525764
165.068283	875.707764
167.082565	244.938995
167.091599	44.7131
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169.074966	201.104568
169.080444	45.386581
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171.08049	1768.125488
173.096481	1407.087402
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177.069199	129.846695
178.077637	260.21637
179.08551	1187.706543
181.061142	199.569626
181.064957	373.88974
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183.080154	2796.103027
185.095123	1487.555664
187.110779	51.326675
189.090271	52.783123
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193.100296	81.691422
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195.079376	198.895065
195.084732	98.890236
196.08728	616.657654
197.082642	47.7547
197.09584	7991.356445
201.126678	1782.564697
202.139023	40.417667
209.09552	438.249176
210.106018	73.731575
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213.127396	3839.446777
213.147415	38.546047
223.109131	47.150417
224.123703	40.740341
225.127106	464.459015
227.147293	47.334988
229.12471	63.758751
237.131699	35.500851
238.134079	226.281128
251.1465	93.753357
253.160141	10655.388672
254.158813	40.523632
271.158508	28.188437
271.165466	35.763359
271.171509	716.009766
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431208
PEPMASS=111.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CC=C1O
INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431208
SCANS=4390
31.979219	26.0
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42.208485	34.0
49.273384	21.0
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113.788322	22.0
114.885521	20.0
127.706535	26.0
163.330917	33.0
189.351135	21.0
254.988495	22.0
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265.244354	21.0
320.655914	23.0
329.164093	22.0
350.118195	22.0
351.356201	27.0
407.01355	25.0
434.453583	21.0
462.124359	28.0
473.268311	23.0
482.514404	20.0
485.568481	21.0
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527.806641	20.0
550.03894	23.0
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662.744385	33.0
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668.877625	24.0
701.722473	21.0
729.186157	23.0
755.461487	24.0
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866.479736	23.0
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1034.908081	21.0
1035.28894	22.0
1089.207642	21.0
1165.420776	21.0
1194.662476	25.0
1230.211426	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431209
PEPMASS=195.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431209
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431209
SCANS=4391
25.90852	109.0
31.035498	43.0
34.461132	31.0
34.478508	21.0
34.83865	69.0
38.115986	27.0
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930.461365	22.0
947.74054	21.0
1216.418335	30.0
1296.73645	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431210
PEPMASS=289.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431210
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431210
SCANS=4392
39.022076	82.285782
55.053429	133.895645
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103.063629	64.103874
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128.062698	519.53302
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169.092758	87.685394
169.100433	1324.088013
171.115967	2854.610596
171.137772	90.168739
173.100189	84.948303
173.131439	1546.121704
175.110489	97.974152
175.150497	200.36232
181.099747	208.013412
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183.116333	1544.337646
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189.127625	166.662766
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191.142273	172.510971
195.114059	64.579872
196.123947	242.208481
197.131714	5049.822754
199.149384	129.272614
201.166595	287.494019
211.147156	1623.071289
213.163376	12027.482422
213.179947	49.857109
215.142578	190.088516
221.131058	80.532555
223.145279	81.896126
224.155334	206.57132
225.164169	458.127991
227.180435	173.908798
229.161316	215.062088
231.174805	1782.050781
253.196808	5487.643066
271.20816	1798.334106
289.221344	129.1819
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431212
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431212
SCANS=4394
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156.044296	1194.033813
156.080185	10925.586914
157.04628	215.855331
158.059464	3512.848389
158.096466	232.859818
159.067078	3561.717529
166.06459	2791.713867
166.075439	250.948868
166.122314	7849.396484
167.071899	6032.938477
168.067032	235.68689
168.080276	11395.463867
169.075989	2113.087158
170.058762	1086.186035
170.095932	1329.387939
171.066666	265.337036
171.091049	909.614014
172.074783	3439.179932
179.072006	227.031113
180.080261	5608.842773
181.076035	1968.616211
181.088425	373.439697
182.095795	1780.960083
183.065338	389.146393
184.075363	3038.490234
184.111328	278.70224
185.084045	382.472748
185.105927	224.834518
192.07933	865.450928
193.087463	1420.223022
194.095535	2773.931152
195.090775	727.101624
196.075699	294.961304
196.111694	2803.498291
197.106628	1881.565186
204.080475	1068.541382
205.08696	887.54187
206.082458	286.659149
206.095856	2066.288574
207.089798	446.202667
208.098114	245.536224
208.111603	1798.150757
210.092926	228.388626
210.125107	303.027039
212.107956	312.001251
214.121506	257.803894
217.088013	505.799683
218.096802	1268.932983
219.091492	444.729187
219.104553	700.210266
220.100464	379.66806
220.111847	1261.40332
221.107178	2142.108154
222.127365	568.169128
223.122711	3492.746582
224.142151	676.140869
231.102722	218.901016
232.10997	524.79895
232.115372	265.540436
233.119034	472.221497
234.128311	4491.927246
236.13942	228.826126
236.145813	932.254944
238.158218	461.556335
246.129044	1026.211426
247.12532	322.683533
248.129196	352.868408
248.144821	1879.275391
249.139099	727.293213
252.140259	1330.673706
260.147766	288.368774
265.170807	498.754944
266.155243	830.309753
267.187012	1196.394531
277.172394	38848.492188
277.193604	243.45816
295.183807	340873.34375
295.204803	12816.365234
295.638	779.017944
295.6539	899.941895
295.659576	249.800613
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431213
PEPMASS=675.59
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C43H78O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-47-31-36(45)32-48-41(46)24-19-33(2)38-22-23-39-37-21-20-34-30-35(44)25-27-42(34,3)40(37)26-28-43(38,39)4/h33-40,44-45H,5-32H2,1-4H3/t33-,34-,35-,36-,37+,38-,39+,40+,42+,43-/m1/s1
INCHIAUX=LTANBDSIUWBINI-DANKQSBYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431213
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431213
SCANS=4395
159.114655	123.627121
163.150635	144.138916
173.130325	61.566311
187.149445	88.433685
227.175812	114.575745
245.189468	56.734753
299.300354	67.213699
323.272522	2170.53418
341.265625	183.329376
341.284058	4249.501953
359.29364	118.362045
415.320862	513.269836
639.569336	813.219971
657.576538	690.887085
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431215
PEPMASS=481.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O4/c1-20(7-12-29(34)35-24-6-4-5-21(17-24)19-32)26-10-11-27-25-9-8-22-18-23(33)13-15-30(22,2)28(25)14-16-31(26,27)3/h4-6,17,19-20,22-23,25-28,33H,7-16,18H2,1-3H3/t20-,22-,23-,25+,26-,27+,28+,30+,31-/m1/s1
INCHIAUX=NHALLCWPCVKWCJ-MOMDXBLESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431215
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431215
SCANS=4397
24.892324	22.0
30.700031	23.0
42.761219	27.0
43.217941	26.0
43.861164	21.0
45.224876	21.0
62.398338	21.0
72.694954	27.0
74.999413	21.0
84.080322	90.0
86.096642	224.734695
86.981934	31.0
93.718925	25.0
98.200386	37.0
103.123566	552.007629
103.854607	24.0
105.074821	22.0
111.244293	25.0
111.896698	21.0
120.044289	152.0
123.092171	58.0
140.648987	22.0
143.117004	128.0
144.090088	27.0
153.455444	28.0
156.148773	42.0
162.931702	28.0
173.071152	280.399994
175.996979	23.0
182.039001	33.0
199.00386	25.0
211.196945	64.0
230.981323	24.0
232.572052	25.0
252.828171	23.0
263.093292	75.0
266.212006	21.0
273.252686	21.0
278.091858	69.0
289.787445	28.0
292.10733	171.0
299.624695	21.0
302.178253	52.0
316.179688	92.0
317.481049	24.0
318.189941	73.0
326.187714	115.0
336.172546	75.0
341.462952	27.0
359.712097	23.0
365.19519	47.0
368.49472	22.0
379.213684	238.0
379.256317	75.0
383.903168	21.0
386.313782	21.0
396.754608	21.0
397.47226	29.0
424.656372	102.0
436.269257	1463.0
436.293915	42.0
436.339264	49.0
437.256897	57.0
443.825775	23.0
480.261078	44.0
481.309052	77.043106
481.328339	2792.237305
481.409912	27.0
481.45105	21.0
481.788849	48.0
482.252411	60.0
482.319946	600.733337
483.128143	33.0
489.042816	21.0
490.33316	25.0
502.816895	21.0
511.056274	24.0
520.464966	21.0
537.529541	24.0
577.113525	24.0
594.654236	37.0
601.656982	22.0
604.174072	25.0
624.253784	23.0
690.345947	22.0
714.201782	23.0
735.837769	24.0
737.969788	29.0
746.17572	25.0
755.75824	25.0
854.064697	32.0
854.379028	22.0
860.863098	31.0
878.273499	35.0
895.757263	23.0
935.808167	24.0
939.711853	31.0
951.054871	31.0
971.455505	37.0
981.525269	34.0
1030.124268	33.0
1122.647949	23.0
1231.902588	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431218
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431218
SCANS=4400
43.018406	137.0
43.054005	81.0
43.055946	271.0
45.034584	506.0
55.054859	88.0
56.015118	111.0
57.070545	137.0
57.076817	67.0
67.05349	184.0
71.085663	476.064392
73.029327	88.0
75.026779	75.0
77.038437	100.0
77.040421	159.0
79.055153	88.0
81.069756	289.0
83.048752	222.0
85.065926	314.316101
85.10125	773.0
89.060051	1465.0
91.0532	94.0
93.0709	155.0
94.066002	73.0
95.050163	149.0
95.085571	517.0
97.103119	171.0
98.000084	88.0
99.11673	80.0
101.058319	111.0
103.053795	107.0
105.069908	284.0
107.086945	105.0
109.088226	86.0
109.100334	164.0
111.043571	175.0
111.078926	82.0
115.053146	124.0
117.069321	88.0
119.084145	147.0
120.043243	323.5
120.065659	72.0
121.024368	74.0
121.101448	135.0
123.116287	195.0
127.109444	129.0
129.069916	104.0
129.102234	1086.399658
133.086594	437.0
133.098038	190.677567
134.012619	121.0
135.080399	100.0
135.117096	186.0
137.132233	146.0
139.113342	95.0
141.070587	94.0
143.050949	84.0
143.072205	121.0
145.087906	98.0
147.043533	102.0
147.079849	126.0
147.093781	103.0
149.022186	401.0
149.096558	72.0
149.1315	79.0
151.096985	169.758072
151.144409	88.0
161.101929	100.0
161.136505	111.0
164.071243	295.853394
165.102356	148.0
165.127396	105.0
168.088959	79.0
171.135925	144.0
173.09668	161.0
173.127838	51.0
174.151047	114.0
175.148102	254.0
177.12619	166.0
181.089798	70.0
187.150375	72.0
190.084061	108.0
193.140656	71.0
200.117172	139.0
201.087402	75.0
201.412125	88.0
207.134491	104.0
212.14299	84.0
213.09108	35.0
213.131409	58.0
214.166901	70.0
215.183167	79.0
221.078964	69.0
222.185028	73.0
227.177856	104.0
230.199295	109.0
233.227112	95.0
239.093369	81.0
243.054947	97.0
244.219238	87.0
247.207275	120.0
248.163742	519.809143
249.185638	164.0
249.217865	194.0
254.200638	73.199997
257.186279	84.0
259.205017	133.0
263.203796	73.0
268.223328	69.0
268.77948	86.0
272.170868	89.0
275.159912	72.736839
278.223572	98.0
286.17804	109.0
288.199524	156.125702
289.173096	119.0
289.180878	136.0
289.219238	134.0
289.239594	167.0
289.248596	75.0
290.281525	78.0
291.192322	115.0
294.132019	86.0
295.222778	65.0
305.207977	79.0
313.233032	212.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431221
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431221
SCANS=4403
22.196186	23.0
35.645218	29.0
39.857449	28.0
41.447712	35.0
41.551952	32.0
47.193504	21.0
49.742382	22.0
52.005486	24.0
52.549084	22.0
53.073944	21.0
62.064011	28.0
70.973602	22.0
71.951141	48.0
74.915314	23.0
81.077354	98.0
84.415047	23.0
84.844376	25.0
84.957512	146.0
85.20192	21.0
91.053627	221.0
96.055313	71.0
97.026711	131.0
97.065392	120.0
97.337967	23.0
98.194534	25.0
120.924568	107.0
120.964722	79.0
122.097015	39.0
127.867729	25.0
136.110931	92.0
143.689987	21.0
149.021729	121.0
161.218201	23.0
177.042831	28.0
186.485229	21.0
195.337769	31.0
195.470184	23.0
217.908203	21.0
234.97818	21.0
239.986633	46.0
283.927246	34.0
289.005524	23.0
305.796265	31.0
309.572601	46.0
357.621277	28.0
360.146515	23.0
378.369141	35.0
400.965424	47.0
416.004547	24.0
431.154572	21.0
452.592285	27.0
461.610168	29.0
465.369934	21.0
486.658569	28.0
489.391876	33.0
534.95282	29.0
561.483337	26.0
612.657288	29.0
617.20813	21.0
676.492126	24.0
691.608643	25.0
692.397705	25.0
702.102478	37.0
703.949402	26.0
774.157654	24.0
789.604919	25.0
820.346924	24.0
825.883972	25.0
912.020081	23.0
943.450867	23.0
964.257263	21.0
981.382874	21.0
982.257812	23.0
1006.147095	30.0
1029.322876	21.0
1033.607056	21.0
1077.447021	21.0
1083.041016	21.0
1093.573975	25.0
1105.400879	23.0
1105.702759	23.0
1118.333862	52.0
1144.031494	23.0
1146.29187	21.0
1191.039185	21.0
1211.591797	21.0
1227.036987	25.0
1262.595947	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431223
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431223
SCANS=4405
29.01453	329.391113
31.98999	55.216526
37.008049	195.956558
38.016102	67.5933
39.023678	703.678955
42.013313	41.859509
42.035137	70.941193
44.99762	3389.273193
49.007053	159.763718
50.015774	4550.753418
50.981335	44.102901
51.015598	64.30835
51.023312	27687.517578
51.030525	17.295406
51.766678	33.716702
52.018082	210.454346
52.030857	2232.24707
53.095016	27.191723
55.041775	231.66095
55.9296	63.578545
55.934902	31.314295
65.002113	293.687866
67.040184	107.036774
67.042717	157.129959
74.015617	370.120178
75.023148	260.058655
77.009148	29.356148
77.022385	94.270073
77.028168	122.73143
77.030991	28.906776
77.038704	85680.8125
77.168549	33.77
77.269943	24.937471
77.358276	20.286728
77.415405	37.655697
77.420105	29.898777
77.486664	17.295406
77.883621	28.711748
77.941872	28.28054
78.033936	2433.615723
78.049004	351.662384
78.680542	23.861864
79.011765	26.071201
79.028908	217.484619
79.041801	23585.669922
79.048744	44.822361
79.054176	19396.330078
79.125244	13.393065
79.637955	36.35725
79.998955	28.222418
80.049599	9420.012695
81.034622	136.406403
83.060051	95.558876
95.048759	436.634857
96.044037	113.979752
105.033646	7806.140625
105.045113	374.048584
105.394302	48.227531
106.039825	64.909103
107.060593	48432.984375
107.072639	107.942841
108.05706	147.968002
108.061806	886.577454
109.077538	84.202042
121.078094	88.494827
122.082726	208.109467
123.045097	168.981705
123.091896	30866.34375
124.048553	49.826469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431224
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431224
SCANS=4406
23.920967	22.0
24.340698	21.0
42.491695	24.0
48.207726	29.0
48.529556	21.0
53.702892	35.0
69.112846	28.0
83.048721	67.0
87.203186	29.0
95.061409	84.0
97.064003	80.0
102.780617	27.0
109.10051	89.0
110.283699	37.0
113.672668	23.0
124.441139	24.0
175.199203	32.0
185.476227	21.0
197.678238	23.0
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332.572693	44.0
338.057922	34.0
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360.67807	25.0
368.430145	23.0
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381.405609	22.0
420.802429	22.0
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455.26709	39.0
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476.248322	23.0
490.075928	23.0
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538.390015	25.0
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580.524292	23.0
587.132629	21.0
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620.971802	25.0
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661.139648	25.0
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727.525269	25.0
737.375977	21.0
756.92572	35.0
761.424927	21.0
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808.511414	29.0
816.48407	21.0
854.832275	21.0
875.270142	27.0
882.111023	36.0
885.340332	22.0
896.711548	30.0
907.403198	21.0
912.167786	46.0
1001.396362	23.0
1074.365967	27.0
1099.614868	25.0
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1132.436523	22.0
1134.336426	31.0
1166.101318	28.0
1219.491333	34.0
1222.959961	21.0
1232.421875	24.0
1242.275024	21.0
1247.538574	27.0
1275.309204	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431225
PEPMASS=433.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H44O4/c1-18(16-25(30)31-15-5-4-14-28)22-8-9-23-21-7-6-19-17-20(29)10-12-26(19,2)24(21)11-13-27(22,23)3/h4-5,18-24,28-29H,6-17H2,1-3H3/t18-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
INCHIAUX=VUODZOQOGUXJRS-JSZKKBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431225
SCANS=4408
71.085403	975.501465
85.100899	1277.232178
99.117752	106.229095
127.151421	241.769119
141.165436	111.891586
149.023499	7830.273438
167.034088	356.010468
293.177979	87.568398
434.379181	133.398483
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431226
PEPMASS=459.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H46O4/c1-17(2)19(4)33-27(32)10-7-18(3)22-8-9-23-21-16-26(31)25-15-20(30)11-13-29(25,6)24(21)12-14-28(22,23)5/h17-19,21-25H,7-16H2,1-6H3/t18-,19?,21+,22-,23+,24+,25+,28-,29-/m1/s1
INCHIAUX=KFEMZCMKDVANMR-RZJOZWBYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431226
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431226
SCANS=4410
68.144958	109.0
79.27446	89.0
85.277359	81.0
93.276154	87.0
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101.256577	94.0
105.265862	90.0
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111.266632	91.0
119.262932	286.0
121.238739	176.0
121.276421	79.0
123.258347	101.445389
128.234024	86.0
131.252838	198.679489
133.264465	325.0
137.293259	92.0
141.224701	96.0
143.240417	153.0
147.230591	132.0
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149.238937	92.0
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151.259262	68.0
155.223312	139.0
157.240463	434.751556
159.253571	1128.420044
161.230804	105.0
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162.234787	202.0
163.245377	196.0
167.237	169.0
169.226715	206.0
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171.264114	96.0
173.220322	370.0
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175.22641	95.0
175.233856	792.333313
175.269974	194.0
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181.239807	77.0
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187.222717	283.0
187.259171	155.0
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191.212112	187.087296
191.251953	184.0
193.229996	299.0
195.215256	87.0
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198.649429	86.0
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203.239136	224.839951
204.456223	51.0
208.239349	71.0
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213.216293	102.0
213.221252	87.0
213.252106	543.0
215.232101	382.272736
215.266235	135.0
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225.203903	109.0
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227.255402	300.0
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253.21875	195.851852
253.258575	183.0
255.230972	139.0
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261.222351	78.0
263.250092	106.0
265.215027	119.0
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265.270874	204.0
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277.239349	114.0
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279.219208	88.0
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286.229095	94.0
293.258942	136.0
295.241211	273.918671
295.247742	292.450897
299.230377	129.0
299.236816	290.0
303.265076	226.0
305.282806	145.0
307.2742	371.0
309.252014	190.641785
311.230743	101.0
311.271088	188.489792
313.249756	92.0
315.260925	93.0
317.253876	181.47728
317.256104	183.341934
325.279449	193.0
331.287842	148.0
335.259216	2798.73291
343.285645	120.0
353.262207	5099.78418
359.308807	86.0
371.249695	133.0
371.26944	1609.90686
381.286469	85.0
383.298065	95.0
387.300049	76.594017
389.276611	904.662354
413.34729	96.0
423.323303	819.006714
423.343292	95.0
441.333984	1120.003662
459.339325	604.921875
460.335815	91.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431229
PEPMASS=473.356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
INCHI=InChI=1S/C30H48O4/c1-7-27(18(2)3)34-28(33)11-8-19(4)22-9-10-23-21-17-26(32)25-16-20(31)12-14-30(25,6)24(21)13-15-29(22,23)5/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21+,22-,23+,24+,25+,27?,29-,30-/m1/s1
INCHIAUX=RPRZGHDJYPDCQG-CAARZVIOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431229
SCANS=4413
55.293777	81.0
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88.323242	102.0
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97.26532	514.0
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135.279449	166.972244
137.254837	924.144165
137.269028	76.0
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441.329193	433.884613
455.349182	1331.640991
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456.34375	158.0
456.608826	75.0
473.316742	70.0
473.358063	6292.769043
474.383362	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431230
PEPMASS=557.45
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C36H60O4/c1-5-6-7-8-9-10-11-12-13-14-23-40-34(39)18-15-26(2)29-16-17-30-28-25-33(38)32-24-27(37)19-21-36(32,4)31(28)20-22-35(29,30)3/h26,28-32H,5-25H2,1-4H3/t26-,28+,29-,30+,31+,32+,35-,36-/m1/s1
INCHIAUX=OAEKSPZWLHEPQR-QGYRKEDASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431230
SCANS=4414
119.263275	284.606171
133.264832	95.877335
149.243073	197.767395
157.239883	444.332245
159.254822	219.696106
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165.257812	88.374916
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175.233704	609.590698
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191.252182	76.687111
195.24173	129.875946
203.24234	121.316345
213.217194	74.80909
213.253845	197.31842
215.232178	346.947662
223.23111	142.691254
225.247513	96.313263
227.220291	40.249481
241.228561	158.874573
243.241638	187.655975
249.248749	84.064102
251.242065	233.821533
265.246857	135.629242
271.256714	69.125435
277.243225	307.638214
281.240356	124.315651
283.247711	46.749828
293.227173	129.441086
309.252747	155.880096
311.235291	121.441086
311.264893	134.880096
317.252411	586.41394
319.256317	71.935898
335.257904	3116.27002
353.262329	5579.736816
363.336243	117.01757
371.268616	1504.79834
389.273682	1763.027954
511.437256	80.126816
521.424377	621.452637
521.439697	182.852249
539.422424	172.404175
539.440125	3408.435547
557.45105	3187.768311
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431232
PEPMASS=460.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H45NO4/c1-17(6-9-25(32)33-16-26(2,3)29)20-7-8-21-19-15-24(31)23-14-18(30)10-12-28(23,5)22(19)11-13-27(20,21)4/h17,19-23H,6-16,29H2,1-5H3/t17-,19+,20-,21+,22+,23+,27-,28-/m1/s1
INCHIAUX=VMRJXSNUUYLRCG-WATDNWPNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431232
SCANS=4416
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213.251953	765.704224
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223.230896	422.322998
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231.212524	1422.140991
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241.229706	654.13623
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243.241165	386.622131
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255.235565	697.655884
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283.212463	717.717346
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295.244293	880.910461
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317.255188	692.82843
325.276855	601.704651
335.25885	4442.674805
351.24646	670.963684
353.262848	19343.783203
369.254822	866.785095
370.281616	614.081299
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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68.317284	32.0
72.738754	24.0
82.136887	27.0
95.287544	109.0
99.241455	59.0
99.244919	216.0
107.557472	28.0
111.230354	110.0
115.738083	35.0
117.236481	120.0
118.069	44.0
123.253021	33.0
125.382385	28.0
129.222336	756.0
132.714081	27.0
134.617065	25.0
135.718796	23.0
145.376846	23.0
146.78067	28.0
147.190353	39.0
147.213409	479.670074
147.26326	38.0
165.206558	311.716217
173.218155	75.0
177.284256	76.0
181.979492	40.0
183.200592	60.0
187.25914	44.0
189.275314	72.0
193.226395	101.0
199.245773	52.0
200.252899	95.0
201.196838	78.0
203.248764	84.0
213.253128	74.0
215.205109	79.0
215.234039	86.0
215.268356	231.0
217.212509	73.0
218.621063	24.0
221.215744	71.0
225.208298	71.0
225.214218	69.0
227.224686	42.0
231.214966	115.0
239.210281	115.0
243.237213	32.0
245.20929	155.0
246.223068	70.0
247.269958	39.0
250.235214	96.0
263.253235	35.0
265.248688	35.0
268.23587	47.0
277.25531	79.0
278.24292	97.0
285.228973	72.0
293.268677	48.0
297.224731	72.888237
317.240906	70.0
317.249695	60.0
320.560669	29.0
325.283691	68.0
335.259705	196.0
343.172302	24.0
353.239532	53.0
353.250641	228.232147
353.265167	1295.689819
353.278442	71.0
371.267853	633.010803
389.272705	500.431519
430.703003	25.0
430.725525	27.0
477.908264	31.0
487.558899	31.0
492.580292	42.0
495.55188	26.0
499.301147	269.552094
517.272156	50.0
517.308289	1080.673218
517.52356	27.0
518.300964	115.0
519.347778	39.0
523.981079	27.0
531.560974	31.0
535.095154	56.0
535.305176	161.0
535.320374	564.486938
552.403748	54.0
553.308594	75.0
553.371216	52.0
554.346558	55.0
632.042725	31.0
690.774048	25.0
718.543396	35.0
791.913879	26.0
922.90271	24.0
949.134888	39.0
986.065735	27.0
1089.293335	29.0
1133.144653	24.0
1173.61377	24.0
1175.851318	33.0
1193.917236	25.0
1222.631226	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431252
PEPMASS=513.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H40O7/c1-17(4-7-28(35)37-27-16-36-19(15-31)13-26(27)34)21-5-6-22-20-14-25(33)24-12-18(32)8-10-30(24,3)23(20)9-11-29(21,22)2/h13,16-17,20-24,31H,4-12,14-15H2,1-3H3/t17-,20+,21-,22+,23+,24+,29-,30-/m1/s1
INCHIAUX=OKGBOBCJGLGDNJ-BOROSPEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431252
SCANS=4439
69.263191	171.337662
81.288361	529.636658
91.2621	333.713196
93.275139	621.550659
95.288742	789.075623
97.230186	1382.231201
97.266212	554.526672
99.280777	211.428299
105.262344	1094.850952
107.240868	212.604202
107.275627	693.427734
109.253197	406.302094
109.289177	345.524506
117.250656	220.705093
119.262962	1143.114868
121.240334	1009.286743
121.273041	304.711121
121.277206	1038.592407
123.254494	1386.659668
125.194969	9980.908203
127.208557	1034.102661
129.238144	345.708923
131.250076	1745.836548
133.264297	1416.464478
135.241531	450.122345
135.277023	1450.254639
137.25592	835.887756
141.224777	227.378586
143.186829	4592.928711
143.238632	772.037903
145.252182	1922.192383
147.22934	830.761292
147.265518	1168.212158
149.242828	522.75
149.279007	393.753357
155.225647	808.770935
157.240234	6996.604492
157.254547	225.506882
159.253922	7845.907227
161.231262	1419.563721
163.243881	748.882202
165.258926	260.740082
169.228043	475.914185
171.242508	2248.18457
173.219711	464.796814
173.25589	1677.952881
175.233795	5977.986328
175.271027	484.565369
177.24704	1161.515259
179.223175	262.835571
181.216293	283.093964
183.23201	1063.50708
185.210358	151.885269
185.244522	1292.751465
187.224762	174.171356
187.258163	488.882233
189.236603	948.416016
189.271805	196.908218
191.217163	226.397705
191.250107	601.765747
193.228088	503.755035
195.223984	304.305908
197.234268	1970.221313
199.248825	922.580322
201.225677	516.576172
207.213882	183.470352
209.226456	565.636658
211.203445	222.087677
211.239685	2552.478516
213.215622	209.221344
213.253128	801.896179
215.231583	905.017517
215.266953	165.5242
217.245438	419.445496
221.218277	152.503067
223.232147	510.057343
225.156143	309.199677
225.243881	980.022034
227.220398	453.915863
229.235764	902.92395
235.222076	254.41452
237.235474	271.652374
239.162064	205.875717
239.215256	367.255066
239.247971	1070.384766
241.22731	243.263855
243.24205	381.866791
251.153458	594.657471
251.242355	833.063049
253.16629	294.890991
253.219223	169.887192
253.257187	554.874695
255.160019	200.965103
255.235458	314.998077
257.250732	160.91394
261.21814	158.946457
265.160583	345.662567
265.211945	276.906799
267.17691	177.432114
269.243439	169.543015
277.152435	181.780121
277.239685	214.619507
279.219177	350.845123
291.16452	239.1875
291.251709	192.089874
293.177917	256.663483
293.269287	151.426392
295.244598	368.361359
297.220764	169.847031
303.157135	172.680283
305.171967	1678.172363
307.187225	593.393982
309.253265	216.047501
315.240479	346.548737
317.167236	1002.412292
317.255188	848.384277
319.181274	2380.44873
331.175537	868.32489
333.190186	1687.193848
333.243073	192.173111
335.25708	3057.073975
347.197693	271.294434
351.241974	264.161346
353.262939	4207.158691
357.186401	353.598206
359.199554	1752.616577
367.16333	156.124283
369.180481	218.336548
371.195801	1096.640869
373.210144	318.71228
387.220428	206.400742
395.191345	483.841278
399.220428	388.68927
407.185638	149.030594
411.214813	158.288712
421.203522	210.367111
425.231415	459.462769
437.230896	542.963257
453.259766	461.095825
459.24942	322.135742
477.257568	14320.638672
495.24176	353.537262
495.267212	30543.371094
513.277771	16365.408203
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431253
PEPMASS=389.274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 6k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O
INCHI=InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20+,23-,24-/m1/s1
INCHIAUX=AWINBLVINXVKTE-FSILYXOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431253
SCANS=4441
105.264412	308.536285
131.252655	268.582825
137.254852	287.515015
157.239456	285.43158
159.216446	152.83313
193.226425	73.139503
211.241241	190.188736
253.260635	137.554108
313.246399	306.212555
317.238983	303.292084
335.25705	1201.314087
353.261719	1925.328003
389.275757	441.853058
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431254
PEPMASS=393.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431254
SCANS=4442
149.168472	28.359482
281.217224	155.167496
311.197571	34.619053
393.302399	1712.535889
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431255
PEPMASS=501.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_4-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H44O6/c1-18(17-31)6-5-13-36-27(35)10-7-19(2)22-8-9-23-28-24(16-26(34)30(22,23)4)29(3)12-11-21(32)14-20(29)15-25(28)33/h5-6,13,17,19-25,28,32-33H,7-12,14-16H2,1-4H3/b13-5?,18-6+/t19-,20+,21-,22-,23+,24+,25+,28+,29+,30-/m1/s1
INCHIAUX=DGZXRHZOTPZVPD-PWTPLRGNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431255
SCANS=4443
429.254425	168.635696
501.083374	62.318871
501.25	88.507317
501.269928	227.113022
501.281982	344.235748
501.31958	102558.390625
501.346283	233.594101
501.363586	68.328537
502.292175	64.850235
502.304657	90.289856
502.34967	66.202827
503.658051	34.420284
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431256
PEPMASS=475.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H46O5/c1-7-27(3,4)34-25(33)11-8-17(2)20-9-10-21-26-22(16-24(32)29(20,21)6)28(5)13-12-19(30)14-18(28)15-23(26)31/h7,17-23,26,30-31H,1,8-16H2,2-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,28+,29-/m1/s1
INCHIAUX=RGRTYNRROMQBLJ-GSHNJGPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431256
SCANS=4445
23.736002	21.0
27.314514	21.0
49.080742	21.0
89.813843	21.0
94.074104	84.0
121.103577	38.0
123.077896	64.0
128.22258	29.0
145.101471	94.0
154.174026	26.0
185.129639	81.0
188.696167	21.0
213.164749	84.0
215.141464	49.0
216.125275	28.0
220.22348	25.0
246.734421	21.0
300.258179	55.0
319.069	23.0
325.256805	71.0
335.243988	109.0
338.701599	42.0
342.251801	71.0
353.245117	104.0
353.253571	70.0
371.262238	41.0
390.274719	56.0
402.403381	23.0
408.468506	21.0
421.587189	21.0
451.053467	23.0
516.24646	35.0
567.084106	39.0
573.143433	23.0
694.174683	29.0
734.993591	23.0
744.614197	40.0
748.817322	28.0
843.027161	33.0
857.697693	22.0
1030.283447	21.0
1109.34082	31.0
1244.198486	31.0
1261.190796	35.0
1273.952515	23.0
1275.220581	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431259
PEPMASS=683.444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H58N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-37,40-41,46-47H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,40+,41+,42+,43-/m1/s1
INCHIAUX=NTOGRRKKVBJUCH-AFJVZAKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431259
SCANS=4448
144.084717	57.717705
180.080368	67.394249
234.12851	74.288277
235.123001	70.613632
277.171783	1805.026733
295.18454	465.221863
307.247101	48.049046
665.430115	47.067581
683.418884	732.927979
683.443848	19804.001953
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431260
PEPMASS=611.467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-36(43)17-14-28(5)31-15-16-32-37-33(24-35(42)39(31,32)7)38(6)20-18-30(40)22-29(38)23-34(37)41/h10,12,19,28-34,37,40-41H,8-9,11,13-18,20-24H2,1-7H3/t28-,29+,30-,31-,32+,33+,34+,37+,38+,39-/m1/s1
INCHIAUX=CYLNDMDCZMSTBM-IVMGQNIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431260
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431260
SCANS=4449
77.039299	331.968628
81.070084	2548.201904
83.08532	372.189728
91.055847	207.558197
93.070274	1441.240479
95.085815	2833.023926
97.101089	504.191681
99.044144	292.293457
105.07077	1048.439331
107.085976	2403.672119
109.102028	3206.208008
111.119133	245.547714
119.086533	525.441345
121.1017	12745.387695
123.117523	3630.889648
131.087219	284.952118
133.101105	663.704102
135.11763	4456.347168
137.132843	2602.518555
143.085449	725.272583
145.101608	1347.155273
147.117203	2106.098389
149.132355	11837.808594
151.110672	672.319336
155.084976	231.936066
157.100174	720.416931
159.116486	2084.54248
161.132187	2428.038086
163.110611	376.355774
163.147583	1915.517944
165.126633	321.894928
167.105011	337.371643
169.099503	534.248535
171.115982	782.449524
173.131104	947.090759
175.074402	308.179382
175.110916	459.736023
175.147934	897.134338
177.163086	348.978851
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389.819824	782.180359
407.256744	290.710663
407.283691	127689.335938
407.308777	2089.324707
407.84259	544.316162
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431263
PEPMASS=477.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431263
SCANS=4453
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293.192139	1650.851074
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295.208557	2685.552979
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311.203064	942.89856
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313.220215	645.291443
317.231537	3745.676514
325.256989	19706.349609
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329.251526	378.317627
335.241821	17045.257812
343.267944	3014.860352
353.252777	67483.867188
371.262878	22161.455078
389.273499	14557.304688
407.284637	482.343842
423.329681	6789.650879
441.338654	8188.247559
459.348541	753.731262
477.359497	1916.918579
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431265
PEPMASS=387.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cholesterol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
INCHI=InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
INCHIAUX=HVYWMOMLDIMFJA-DPAQBDIFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431265
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431265
SCANS=4455
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145.13353	416.655823
268.264679	2229.566895
310.264801	120.294991
310.278168	7433.078613
342.302185	110.435638
355.314514	220.43335
355.336792	6002.538086
387.351746	154.875534
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431267
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431267
SCANS=4457
37.007347	215.892578
39.022861	1051.123535
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53.001419	535.707397
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108.044769	73.892586
111.045189	1820.865601
116.98391	77.642967
135.010269	89.26165
135.044662	16636.679688
137.024872	93.508186
152.062546	83.612022
153.05484	4964.508301
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431269
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=JZKHEPSLZHTIHZ-BIAYHUNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431269
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431269
SCANS=4460
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117.070625	99.516174
119.085648	374.127106
121.065338	83.151543
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133.065079	56.712013
133.101334	495.114471
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267.180206	82.03125
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277.196136	341.966797
281.190186	87.965538
291.211212	95.93251
293.19281	394.489716
293.219513	134.591782
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295.207977	702.045166
297.263855	118.988647
299.204437	159.778839
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425.309509	444.356262
443.317993	1021.891235
443.324768	57.989452
461.327789	10971.907227
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431274
PEPMASS=533.419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431274
SCANS=4466
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157.102081	235.551132
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163.111618	155.0
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191.10936	159.0
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203.177109	90.0
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207.139267	153.0
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213.147461	86.0
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215.141617	244.496185
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225.16243	455.49527
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238.155685	103.0
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241.118912	82.0
241.192688	211.013245
243.139328	940.171997
243.177917	82.0
244.157501	81.0
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255.211716	125.0
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259.172577	104.0
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261.148834	96.245903
261.163208	87.0
265.194214	159.0
271.167816	264.0
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277.187744	79.0
277.197784	227.0
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278.888977	98.0
289.178772	79.0
293.192596	573.564087
293.233307	105.0
295.209106	504.767944
297.186188	105.0
297.261169	204.0
299.201813	165.0
299.217834	79.0
307.232941	129.972031
307.246063	3270.678223
311.205414	103.0
313.220734	142.0
317.228027	231.0
317.236725	150.0
317.243134	82.0
325.25647	3783.370361
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328.242462	113.0
335.240723	3036.078369
336.236542	127.0
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353.231079	210.0
353.252441	14829.05957
354.26947	132.080002
354.272308	79.0
371.262573	8375.015625
371.27655	81.0
372.308563	75.0
389.27359	8822.412109
407.282471	2285.244873
532.383179	301.184875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431276
PEPMASS=505.388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=XUHIURXLCKAUEG-XJESKGDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431276
SCANS=4468
81.06974	2339.837158
85.064568	2015.243164
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105.070709	6633.865234
107.086433	6077.977539
109.102074	5160.483398
111.08149	1307.328857
113.060364	3710.570557
117.070671	2319.385498
119.086014	6235.05957
121.101868	5709.949219
123.080566	947.037476
123.117844	1903.900513
128.063263	948.999146
129.069977	1921.277954
131.085831	6611.687012
133.101547	8278.092773
135.081268	1037.066162
135.117416	4514.54541
137.095596	1111.636841
141.069824	1301.633911
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143.08577	7822.890137
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149.096466	2109.165527
149.132309	6641.40332
151.111099	2119.881348
153.091599	968.875183
155.085022	3423.664795
157.100769	10864.131836
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161.095734	1305.096313
161.13176	12475.051758
163.111389	4671.658691
163.147324	3898.319824
165.126984	1575.433105
169.100647	4590.510254
171.115891	9225.365234
173.131927	5909.354004
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175.110199	2486.094238
175.147446	3238.607666
177.126495	1126.623901
179.105484	1128.776001
181.100998	1422.243408
181.121262	1010.665161
183.11586	7313.983398
185.131592	10125.30957
187.110748	3027.006592
187.147263	4709.025391
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189.126511	2774.149414
189.163193	941.930603
191.105728	5047.708496
193.121506	3040.214844
195.116394	2636.046143
197.131836	26011.628906
199.147034	13913.283203
201.126022	1574.225098
201.16272	4524.491211
203.106369	1891.408569
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207.136017	1838.446411
209.131805	3832.228027
211.147537	12642.332031
213.126785	1362.013062
213.163269	39999.058594
215.142456	5012.335449
217.120636	1153.634033
217.157913	1697.869873
219.137756	2583.427002
221.132217	1188.343506
221.153	982.144653
223.147308	3975.944092
225.126801	3989.757324
225.163574	10790.56543
227.142899	6568.128418
227.178802	1998.638062
229.122345	1195.364502
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229.179367	2558.490967
231.137863	2812.890381
231.174591	14634.103516
233.153564	1206.80957
235.147568	3334.094482
237.163971	3051.452393
239.143112	2245.326416
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241.158905	3959.665283
241.19574	4774.882812
243.138458	33099.503906
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247.170547	1650.694092
249.165222	1379.782959
251.180115	3464.401367
253.15976	6520.504395
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255.17543	2148.778076
255.211563	1937.678955
257.154907	7676.900391
257.191315	3896.351562
259.170685	4077.243408
259.207489	1200.671753
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261.166016	1442.480469
263.180054	880.165466
265.16037	861.043091
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267.175507	1747.833984
269.191376	997.582642
271.171265	8668.580078
273.187286	1196.963623
275.181244	1480.253296
275.202728	1381.996216
277.197021	5544.023926
279.17627	2042.384155
279.214264	1287.681152
281.192322	1549.147705
283.170258	1066.145874
285.187622	1892.551025
291.213013	1936.6521
293.192566	5974.736816
293.229309	4486.936523
295.208862	11101.398438
297.187195	2429.476807
299.203735	1985.949219
303.23468	1174.210327
307.245636	85417.132812
311.204193	3271.411377
311.241119	1752.33606
313.221893	2056.255615
317.230103	14711.264648
325.256958	76620.507812
335.241547	64216.464844
343.26825	12498.911133
353.252655	281192.5625
353.276123	11486.420898
371.263153	87268.953125
389.273315	59310.707031
407.284241	1525.164917
451.359589	27881.740234
469.369202	34436.890625
487.378601	3201.637939
505.389648	7701.95166
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431280
PEPMASS=519.404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H54O5/c1-6-7-8-9-10-21(3)37-29(36)14-11-20(2)24-12-13-25-30-26(19-28(35)32(24,25)5)31(4)16-15-23(33)17-22(31)18-27(30)34/h20-27,30,33-34H,6-19H2,1-5H3/t20-,21?,22+,23-,24-,25+,26+,27+,30+,31+,32-/m1/s1
INCHIAUX=JEKASLITBVKULJ-UIUOBIPZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431280
SCANS=4473
95.084991	86.251625
115.054939	45.346905
133.099884	122.75573
135.117218	91.184059
143.084305	108.08577
145.100143	442.549591
147.116364	281.008636
149.130676	141.162674
155.085999	76.292336
159.116943	313.655243
161.133789	103.397575
163.110107	55.86401
169.100647	253.97879
171.118301	76.183197
173.131577	138.795578
175.143341	106.819611
185.124268	62.40147
185.131424	120.727158
187.149277	109.455177
189.163589	156.941147
195.116379	120.639236
197.132599	482.250763
199.145508	295.456024
203.138885	94.815941
205.121414	82.754875
209.130859	83.646599
211.148239	176.836304
213.164505	678.020874
215.109802	46.421825
215.142151	211.211807
219.139801	64.96579
223.147964	89.571671
225.167007	185.413605
229.155853	125.666092
231.13829	142.169342
231.175644	206.522751
235.148346	99.217415
237.169144	58.0
243.137665	793.070557
243.174835	71.76873
245.152985	330.033539
251.178589	135.271988
253.161194	79.374619
253.197937	95.129494
257.156372	265.720001
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265.2005	49.95929
271.170349	290.625092
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292.220215	59.50325
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343.265778	306.017334
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354.259552	406.904724
369.249634	481.182098
371.262817	3694.14917
387.258881	552.697937
389.273224	3784.814697
407.283295	641.937744
483.381775	49.789085
503.370117	122.08728
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431281
PEPMASS=545.419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-deccen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OQKGFXYQLIKBOE-ASHZTPJXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431281
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431281
SCANS=4474
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131.08548	41.899082
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149.131973	194.020523
159.111298	69.779564
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177.12616	109.290283
183.118942	92.634949
187.109573	71.868736
189.125031	53.724522
197.130569	207.802673
199.146744	378.830353
205.121033	99.537018
211.14827	192.167953
213.163605	508.406708
227.146011	75.852211
235.14946	165.64238
243.136627	510.800476
257.150085	51.942875
261.185577	51.16386
289.181091	42.215267
293.194916	145.455841
293.227997	112.362869
295.209381	269.446228
307.244507	1280.313232
317.232239	223.021896
325.222321	54.292747
325.257019	1635.324707
329.214935	73.556412
335.239502	963.270874
343.270355	217.417435
349.182922	26.325325
353.232483	65.27227
353.251099	5281.275879
371.263489	3170.963379
389.259521	68.580933
389.272827	4569.868164
407.282867	1104.247681
491.391418	32.64072
526.472412	127.632851
545.20813	24.026217
545.269348	20.615942
545.332581	78.332832
545.362976	131.097122
545.401184	10413.435547
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431282
PEPMASS=547.434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=OKCSFBSGXTYRRZ-JPESIHSISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431282
SCANS=4475
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119.084831	260.0
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372.257172	88.0
373.285858	121.0
389.209259	79.0
389.272308	4950.606445
389.291412	104.0
390.333191	69.0
407.284515	936.305542
546.402039	724.234985
547.405457	811.423157
547.419373	234.0
547.427734	109.820381
547.431702	147.179611
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431284
PEPMASS=538.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_lauryl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C36H62O5/c1-5-6-7-8-9-10-11-12-13-14-21-41-33(40)18-15-25(2)28-16-17-29-34-30(24-32(39)36(28,29)4)35(3)20-19-27(37)22-26(35)23-31(34)38/h25-31,34,37-38H,5-24H2,1-4H3/t25-,26+,27-,28-,29+,30+,31+,34+,35+,36-/m1/s1
INCHIAUX=OEDSXGLHQCMZBU-GGLWUNIYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431284
SCANS=4477
81.069519	920.686951
85.065147	651.997681
91.055191	701.100098
93.070259	769.786255
95.086403	1228.680786
99.044739	504.685059
101.060249	1133.967285
105.070633	2306.371826
107.085869	1700.284058
109.101891	2143.545166
113.060791	1326.308838
117.070213	625.865051
119.086647	2607.425049
121.101944	2382.976318
123.118309	967.029541
129.070221	540.894958
131.086243	2811.080566
133.101624	3047.376709
135.117477	2217.562256
143.085724	2984.769531
145.101334	7368.476562
147.116562	7164.817383
149.096268	628.273865
149.132736	3084.144043
151.110992	1203.49231
155.085007	1304.180664
157.100754	4960.08252
159.116562	7326.569824
161.095367	520.58667
161.131958	7143.188477
163.111984	2431.269531
163.147964	2077.606934
165.090424	564.061096
165.12738	982.369446
167.107269	608.681458
169.101013	2110.151367
171.116119	3753.749023
173.095871	486.294861
173.131058	2641.839355
175.074997	911.975952
175.111298	1325.979858
175.147232	1777.441162
177.127167	555.906372
179.106384	767.811768
181.10083	798.778564
182.106003	625.36084
183.116074	3311.274902
185.131302	7166.081543
187.109985	2266.962646
187.147659	3423.646729
189.089203	1383.119019
189.126328	1298.117065
189.163574	548.921753
191.106491	3313.666504
191.142792	521.533997
193.121094	1866.385742
195.115829	1462.301392
197.131744	15642.638672
199.147018	8357.9375
201.127136	1027.404053
201.163757	2274.659912
203.105667	1291.245605
203.141968	1153.66626
205.121338	3137.863525
207.115463	678.557007
207.13797	938.493103
209.132721	2215.457031
211.147079	7334.653809
213.127777	662.287598
213.163193	20046.132812
215.142609	3485.748047
217.121002	895.843811
217.156921	810.2146
219.138489	1634.783081
221.132736	794.097595
221.153839	710.532715
223.147583	2383.062988
225.126648	2658.62793
225.163528	7273.640137
227.142975	4016.184814
227.179337	1031.428833
229.121506	942.691833
229.157089	2175.025635
231.139114	1594.343018
231.174164	5452.215332
233.154007	714.168884
235.148361	1772.334839
237.163376	2654.601807
239.142288	1137.520264
239.179459	5261.608887
241.159119	2810.730957
241.19519	2314.03125
243.138351	22694.382812
245.154343	6385.027344
247.170273	1006.718079
249.162033	608.047119
249.168472	520.695679
251.179428	2401.754639
252.187759	856.579895
253.160141	4346.820801
253.195633	2641.86377
255.175003	1265.912354
255.211746	1087.45459
257.154816	5939.469727
257.191254	2405.245361
259.170258	2521.335693
259.206848	817.479675
261.148376	945.225281
261.16568	1210.165649
265.197388	1624.729614
267.175842	896.845276
269.191986	705.584717
271.170807	6112.51123
273.18576	792.531921
275.181091	607.006836
275.202362	556.165283
277.196808	3667.948975
279.177124	1507.375
279.211273	868.94928
281.192566	1029.29248
281.228607	713.950928
285.187286	1302.730347
291.213531	1471.592651
293.193176	4267.492676
293.228577	2762.670654
295.208801	7419.277832
297.187927	1767.11084
297.260437	753.193726
299.203003	1644.400024
299.26181	2005.47876
305.228363	603.087585
307.245636	60803.730469
311.204651	2370.101562
311.239532	1046.568359
313.221252	1727.892334
317.230164	9789.330078
325.22113	728.341187
325.256805	57376.84375
327.235901	532.883179
335.241547	44722.59375
343.267853	8689.216797
353.252441	186557.828125
353.275604	5366.395996
371.262909	73320.9375
389.273315	64703.886719
407.282349	2689.342529
521.434448	13153.797852
539.445007	17525.802734
557.454712	2280.824951
575.465759	10010.894531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431286
PEPMASS=575.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C36H62O5/c1-5-6-7-8-9-10-11-12-13-14-21-41-33(40)18-15-25(2)28-16-17-29-34-30(24-32(39)36(28,29)4)35(3)20-19-27(37)22-26(35)23-31(34)38/h25-31,34,37-38H,5-24H2,1-4H3/t25-,26+,27-,28-,29+,30+,31+,34+,35+,36-/m1/s1
INCHIAUX=OEDSXGLHQCMZBU-GGLWUNIYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431286
SCANS=4479
81.069519	920.686951
85.065147	651.997681
91.055191	701.100098
93.070259	769.786255
95.086403	1228.680786
99.044739	504.685059
101.060249	1133.967285
105.070633	2306.371826
107.085869	1700.284058
109.101891	2143.545166
113.060791	1326.308838
117.070213	625.865051
119.086647	2607.425049
121.101944	2382.976318
123.118309	967.029541
129.070221	540.894958
131.086243	2811.080566
133.101624	3047.376709
135.117477	2217.562256
143.085724	2984.769531
145.101334	7368.476562
147.116562	7164.817383
149.096268	628.273865
149.132736	3084.144043
151.110992	1203.49231
155.085007	1304.180664
157.100754	4960.08252
159.116562	7326.569824
161.095367	520.58667
161.131958	7143.188477
163.111984	2431.269531
163.147964	2077.606934
165.090424	564.061096
165.12738	982.369446
167.107269	608.681458
169.101013	2110.151367
171.116119	3753.749023
173.095871	486.294861
173.131058	2641.839355
175.074997	911.975952
175.111298	1325.979858
175.147232	1777.441162
177.127167	555.906372
179.106384	767.811768
181.10083	798.778564
182.106003	625.36084
183.116074	3311.274902
185.131302	7166.081543
187.109985	2266.962646
187.147659	3423.646729
189.089203	1383.119019
189.126328	1298.117065
189.163574	548.921753
191.106491	3313.666504
191.142792	521.533997
193.121094	1866.385742
195.115829	1462.301392
197.131744	15642.638672
199.147018	8357.9375
201.127136	1027.404053
201.163757	2274.659912
203.105667	1291.245605
203.141968	1153.66626
205.121338	3137.863525
207.115463	678.557007
207.13797	938.493103
209.132721	2215.457031
211.147079	7334.653809
213.127777	662.287598
213.163193	20046.132812
215.142609	3485.748047
217.121002	895.843811
217.156921	810.2146
219.138489	1634.783081
221.132736	794.097595
221.153839	710.532715
223.147583	2383.062988
225.126648	2658.62793
225.163528	7273.640137
227.142975	4016.184814
227.179337	1031.428833
229.121506	942.691833
229.157089	2175.025635
231.139114	1594.343018
231.174164	5452.215332
233.154007	714.168884
235.148361	1772.334839
237.163376	2654.601807
239.142288	1137.520264
239.179459	5261.608887
241.159119	2810.730957
241.19519	2314.03125
243.138351	22694.382812
245.154343	6385.027344
247.170273	1006.718079
249.162033	608.047119
249.168472	520.695679
251.179428	2401.754639
252.187759	856.579895
253.160141	4346.820801
253.195633	2641.86377
255.175003	1265.912354
255.211746	1087.45459
257.154816	5939.469727
257.191254	2405.245361
259.170258	2521.335693
259.206848	817.479675
261.148376	945.225281
261.16568	1210.165649
265.197388	1624.729614
267.175842	896.845276
269.191986	705.584717
271.170807	6112.51123
273.18576	792.531921
275.181091	607.006836
275.202362	556.165283
277.196808	3667.948975
279.177124	1507.375
279.211273	868.94928
281.192566	1029.29248
281.228607	713.950928
285.187286	1302.730347
291.213531	1471.592651
293.193176	4267.492676
293.228577	2762.670654
295.208801	7419.277832
297.187927	1767.11084
297.260437	753.193726
299.203003	1644.400024
299.26181	2005.47876
305.228363	603.087585
307.245636	60803.730469
311.204651	2370.101562
311.239532	1046.568359
313.221252	1727.892334
317.230164	9789.330078
325.22113	728.341187
325.256805	57376.84375
327.235901	532.883179
335.241547	44722.59375
343.267853	8689.216797
353.252441	186557.828125
353.275604	5366.395996
371.262909	73320.9375
389.273315	64703.886719
407.282349	2689.342529
521.434448	13153.797852
539.445007	17525.802734
557.454712	2280.824951
575.465759	10010.894531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431288
PEPMASS=491.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-25,28,31-32H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,25+,28+,29+,30-/m1/s1
INCHIAUX=LTYIDYDAOHLHPU-YXJKSMTNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431288
SCANS=4482
79.053802	258.686707
81.068596	522.379944
85.065269	276.749023
93.070114	762.475464
95.08564	1176.016846
99.042999	233.553406
105.069878	1051.204346
107.085953	1319.486572
109.101738	1246.329346
111.081314	274.365417
117.070412	430.646729
119.086113	1416.30127
121.102051	1364.065186
123.117844	586.417053
125.096779	430.691254
128.06189	364.524567
129.070282	271.408783
131.070984	301.853912
131.086685	1495.513916
133.100784	1514.664307
135.080566	395.93869
135.116989	633.504761
137.098328	337.932098
139.075104	283.759216
139.110977	231.382034
141.069534	284.311951
143.085526	1498.380005
145.101608	3558.510254
147.07988	218.694901
147.116776	3302.083008
149.095627	514.634888
149.132828	1768.56189
151.110992	957.461121
153.090302	361.061371
155.085617	815.947083
157.100189	1978.263428
159.116348	3747.752686
161.097275	261.109467
161.132187	2682.915771
163.111252	619.519287
163.147476	1197.016724
165.126968	512.211548
167.10701	312.670441
169.100006	858.789795
171.116287	1631.623291
173.094711	362.966522
173.131485	1530.36145
175.110382	669.808533
175.146591	989.954102
177.09108	261.999512
177.127869	267.57193
179.105042	265.942688
181.122879	205.469559
182.10907	232.471741
183.115707	1498.758667
185.13176	2621.582031
187.111374	669.552002
187.146637	1408.832642
189.089188	472.027039
189.126526	385.165771
189.163864	205.98349
191.105301	1439.29895
191.141083	232.350067
193.121277	972.77063
195.116364	820.230469
197.131729	6478.573242
199.147064	2807.158936
201.163544	1073.837646
203.105621	516.787964
203.140945	572.711853
205.122177	1396.158447
207.137115	592.963379
209.130905	922.048828
211.147354	2330.800293
213.129608	259.198151
213.163101	8910.658203
215.141953	741.003845
217.119522	330.971252
217.157227	406.442108
219.136856	838.007385
221.131042	377.495667
221.152481	211.207489
223.148621	955.351196
225.127121	1051.335693
225.162598	2702.83667
227.142975	1808.683838
227.178497	516.541199
229.158783	679.704651
231.138336	953.672913
231.17424	3539.460693
233.152588	534.539062
235.147888	544.277649
237.160385	670.376282
239.14151	694.491821
239.17897	1412.267456
241.157257	543.762512
241.195969	1271.164185
243.138626	9840.584961
245.154404	3355.511475
247.171387	454.124939
249.161804	316.065125
249.184967	232.202225
251.18222	922.697205
253.158875	1154.877686
253.19606	1443.328613
255.210724	574.219788
257.154266	2489.632568
257.192047	249.128784
259.171051	1459.196167
259.207794	480.157593
261.151245	432.502075
265.198303	529.563293
267.178955	495.765106
269.155243	236.232254
269.188538	239.723389
269.195038	219.820541
271.17099	2448.476807
271.207733	233.853867
273.187744	291.797241
275.178253	282.356628
277.196228	1748.610352
279.178101	347.889191
279.21225	301.736755
285.185669	660.833618
291.208923	282.929382
291.215149	260.608734
293.194153	1330.955444
293.227386	1237.892212
295.207855	2554.018555
297.188721	962.867676
297.262329	306.962646
299.207306	363.734375
307.245728	23575.228516
309.263916	386.455139
311.20575	965.552246
311.241119	358.061157
313.219269	708.163757
317.229919	3770.009277
325.222717	255.248428
325.256561	25816.484375
327.237335	261.654175
335.241577	17782.986328
343.268219	4005.678467
353.25238	92525.265625
353.27655	280.859833
371.262939	42980.417969
389.273346	39760.300781
407.283234	5266.228516
455.353668	655.5672
491.371246	493.027496
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431289
PEPMASS=511.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C32H46O5/c1-5-20-8-6-7-9-27(20)37-29(36)13-10-19(2)23-11-12-24-30-25(18-28(35)32(23,24)4)31(3)15-14-22(33)16-21(31)17-26(30)34/h6-9,19,21-26,30,33-34H,5,10-18H2,1-4H3/t19-,21+,22-,23-,24+,25+,26+,30+,31+,32-/m1/s1
INCHIAUX=JRMJOGLPYQVIBD-GOYWZWCBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431289
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431289
SCANS=4484
79.054115	206.072754
81.069748	506.410156
83.08593	212.409912
91.053276	185.821304
91.055664	137.367935
93.069344	210.184265
93.071632	206.010208
95.085518	635.787903
105.071312	482.611847
107.087021	932.867126
109.101852	390.209412
119.087242	982.94635
121.103279	1027.240356
123.081367	408.028931
123.118256	261.612793
128.06308	142.919403
129.070526	333.503876
131.086777	1078.153931
133.101349	1371.818481
135.117584	814.697083
141.069656	185.995102
143.085068	937.4021
145.101379	2221.509766
147.117081	2492.841309
149.095825	255.573944
149.132919	1067.079834
151.112808	279.013
155.087189	171.709641
157.10051	1637.90625
159.116486	2571.072998
161.094498	265.194641
161.131699	2073.268311
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283.169495	134.890396
283.180542	116.959908
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293.192474	1037.230347
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295.208588	2067.116211
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305.227417	913.830261
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317.230347	1888.859619
323.24057	1645.256104
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327.232666	184.018646
335.242249	9698.400391
341.24942	295.071075
351.236115	3709.609863
353.253235	36774.300781
371.262878	11419.021484
389.274475	5965.62207
458.312683	203.785538
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431292
PEPMASS=384.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,23+,24+,25-/m1/s1
INCHIAUX=LGWDBNNCYKGKFM-HZONSVGTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431292
SCANS=4488
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213.169693	40.046104
215.14447	48.715839
219.140305	23.02002
223.14653	125.52713
225.128296	20.961321
227.143234	28.743732
237.159729	63.699463
239.179245	91.53479
243.1353	20.071939
245.15535	33.761795
251.184769	40.498108
252.182724	24.240692
252.189316	99.05899
255.175217	44.678055
271.172424	45.923748
273.188538	71.036201
293.200409	26.535198
293.228058	63.637859
311.204956	31.607874
313.220581	57.715275
317.227478	88.679703
325.221344	58.829563
335.24173	121.872932
353.25235	51.961498
353.260529	16.744608
367.267151	473.56781
367.274536	136.236359
385.277222	865.465759
385.287628	31.034191
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431293
PEPMASS=365.849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_syringaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,23+,24+,25-/m1/s1
INCHIAUX=LGWDBNNCYKGKFM-HZONSVGTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431293
SCANS=4489
95.088127	61.480606
195.122009	56.303173
367.268036	459.419708
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431295
PEPMASS=421.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-20,23,26-27H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20+,23+,24+,25-/m1/s1
INCHIAUX=LGWDBNNCYKGKFM-HZONSVGTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431295
SCANS=4491
67.054352	1458.343628
77.038177	989.345703
79.054115	1621.327026
81.069641	3527.44751
83.085144	1323.410034
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91.053909	3726.94873
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99.04525	1565.52124
105.07058	8910.327148
107.086159	7592.291504
109.065384	1399.082886
109.102013	6341.572266
111.080734	1180.71582
113.060341	4716.125977
115.076157	4701.647461
117.070686	3394.506104
119.086014	7925.727051
121.102005	7133.690918
123.081375	1860.454834
123.117249	1565.726807
125.097359	1282.558105
128.062775	949.97821
129.069931	2751.848145
131.086105	8321.996094
133.10173	7274.474121
135.081116	1018.634766
135.117218	4815.031738
141.07019	1292.749268
143.085632	7532.902832
145.08551	1146.885986
145.100967	13137.568359
147.079971	881.579041
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149.09639	1306.051147
149.132339	3542.446045
151.111435	1988.667603
155.085083	3557.310303
157.100937	9109.511719
159.116425	12384.300781
161.096497	639.508057
161.132202	7180.839844
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175.110703	1751.98291
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177.127014	529.061462
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185.132202	7655.087891
187.111115	2096.520508
187.147629	2798.050293
189.090286	846.80957
189.126999	1542.076904
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191.105865	2077.175293
191.141556	697.340515
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193.121719	1520.271606
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199.147491	10082.964844
201.127518	1246.11731
201.163361	3140.222412
203.143539	1187.141479
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211.147369	6502.178711
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225.126831	2340.158936
225.163513	6762.991211
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263.18161	658.33844
265.197693	1049.240112
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269.191315	610.097412
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273.187469	1511.773193
275.181946	1059.911011
275.203125	1200.909546
277.196686	2138.576416
279.177002	1280.846436
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285.186737	1349.986328
291.214264	961.142456
293.193573	2499.881348
293.22995	2362.837158
295.208954	3364.834473
297.187744	1102.346558
297.261719	598.744141
299.203308	1219.763062
307.246002	30860.517578
311.204376	1764.404175
313.219116	1683.300903
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325.220673	1704.468384
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327.236725	703.091614
335.241821	27378.185547
343.267578	4637.053711
353.252594	82920.117188
353.274994	432.944031
367.268158	23804.083984
371.263458	23289.015625
385.279022	22665.355469
389.274048	13039.652344
403.289429	2544.570068
421.299316	3139.848633
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431297
PEPMASS=555.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)cc1
INCHI=InChI=1S/C33H46O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-27,31,34-35H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,27+,31+,32+,33-/m1/s1
INCHIAUX=LTFWNYCYLIMZLF-CIUXSFRSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431297
SCANS=4494
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389.249664	218.844955
389.273224	14121.0625
501.299255	605.0
519.314026	269.220917
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431300
PEPMASS=571.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_syringaldehyde [M+H]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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478.381104	1735.453247
478.958557	1030.598999
END IONS

BEGIN IONS
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430.963776	34.646141
459.316254	613.480713
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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433.298523	18935.072266
459.310211	121.078293
477.320526	78.734108
547.361694	1060.869263
565.373169	1234.991455
583.38269	4389.648926
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431324
PEPMASS=569.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SCANS=4528
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449.294983	40.131065
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534.296021	51.651295
551.295898	82.721001
551.321045	9241.260742
586.359802	228.320007
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431327
PEPMASS=571.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=AEPMDGQSTWJRFV-DUQYHWRSSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431327
SCANS=4532
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371.263031	32919.679688
389.273499	53461.457031
407.283447	1633.009521
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517.314392	3828.738281
535.326416	21186.773438
553.336731	19201.460938
571.346863	1327.06189
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431329
PEPMASS=531.294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SBWVUTHVFGCGJN-VSRKWYIYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431329
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431330
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PI=Pieter Dorrestein
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INCHIAUX=AJKBMYHBOAUKCD-LYORYQPDSA-N
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SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431330
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431330
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371.263733	8646.572266
389.274048	3924.215332
429.263245	70.52063
429.27533	69.061119
444.292084	63.338673
461.308838	445.223236
497.323181	330.777283
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431333
PEPMASS=617.384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=FBPQGTZUDDRULX-KGAJGWKVSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431333
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431333
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257.155273	1824.430298
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269.197662	205.12326
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273.22168	211.256668
275.183167	384.225159
277.197601	1283.05896
279.177826	325.323395
279.21405	370.150696
281.192993	229.605179
283.170868	281.821808
285.186951	649.20166
291.215302	210.530579
293.192963	1535.976562
293.228485	833.449097
295.208344	2297.471436
297.187988	529.137207
299.202759	350.820251
307.245514	20309.84375
311.20752	586.46167
311.243744	183.532547
313.215759	388.613159
317.230347	2298.028564
325.234955	256.51178
325.256775	20653.117188
327.23407	299.231323
335.241394	13611.421875
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353.23584	191.954727
353.252533	66072.21875
371.263275	29061.378906
389.273102	31891.220703
563.347839	356.996613
581.361633	348.046967
617.38385	295.884033
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431336
PEPMASS=659.433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017431336
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431336
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335.241882	16461.244141
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389.246796	498.315063
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605.401428	456.700623
623.409424	535.759705
641.416626	384.01416
641.488831	269.310822
642.415466	211.0
658.514404	317.996063
659.432922	999.253235
659.504883	256.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431338
PEPMASS=499.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RRTRYDYABURUEE-CXQCMWMQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431338
SCANS=4549
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343.26825	3309.084229
353.252594	76783.695312
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371.263184	25859.613281
389.273682	17327.941406
445.27594	1213.808838
463.288361	921.570129
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431340
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431340
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181.048782	261.075958
183.063187	109.895874
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431342
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431342
SCANS=4554
41.038097	42.097969
43.017052	204.285446
43.018684	238.201111
51.022572	87.824028
53.039104	110.016975
55.017315	227.939255
55.053726	195.410202
65.03862	70.166313
67.053535	579.083496
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69.068573	68.833382
71.048988	782.427246
74.017456	29.177521
77.03846	2460.991943
79.054108	2900.921143
81.069656	4013.960205
83.086433	86.989983
85.064445	642.984253
89.037933	86.739189
91.054604	3629.636719
92.049332	60.167152
93.070076	2716.755859
93.076607	63.395199
94.041924	205.331711
95.086189	1121.602661
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102.047318	56.255177
103.054367	1698.410645
104.935875	71.375648
105.034744	34.677917
105.070862	7130.572754
105.084373	80.144196
107.049774	4935.59375
107.055824	43.031895
107.086449	2202.763428
108.087357	67.40963
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111.080887	402.546112
115.055504	3771.657715
116.05603	58.455044
117.071068	858.421082
118.076851	65.835434
119.051529	54.967583
119.086891	309.878632
121.065735	1698.280518
121.101318	328.003754
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127.054451	1967.28125
129.07048	1924.639526
130.080185	114.748245
131.049515	2368.522705
131.086166	3094.060791
132.059952	227.266541
133.044022	29.173138
133.065445	34902.09375
133.080154	44.665501
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139.052048	89.890846
139.055893	55.499718
141.07016	4008.062256
141.080017	44.174526
143.048599	78.539909
143.08522	167.576859
144.057236	6415.677734
145.053726	82.614059
145.101166	504.814789
147.080597	1403.756104
147.116226	83.754318
149.060196	70.005043
151.055267	89.844826
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152.061996	419.813538
153.070206	781.493591
153.078766	44.350639
155.060379	129.998535
155.084213	581.16925
156.957733	35.234234
157.064743	29146.146484
157.095566	21.486208
157.100906	33.301926
158.957413	42.346466
159.068527	84.787827
159.080338	31178.242188
159.095169	74.479126
159.116058	97.806946
161.095673	294.36792
165.070572	1262.344238
167.084091	404.489929
169.065125	444.678558
169.077499	141.750305
169.100204	261.86203
170.080856	35.412121
171.0802	2594.023438
171.089523	45.131416
172.079269	52.993877
173.095215	1809.098145
175.07576	237.248657
177.070496	214.303116
178.079346	212.809662
179.084717	1757.792969
181.064438	1147.002563
181.079681	54.202248
181.09877	109.06971
183.079941	4598.569824
183.114212	80.877701
185.095047	2745.767334
187.11087	137.945053
193.099869	314.552673
194.070633	165.771759
195.077652	291.925476
195.138	41.36248
196.088531	767.452087
197.095657	10802.260742
197.107712	62.158134
201.127533	2371.021729
205.10051	55.237835
207.117752	70.555344
209.094193	704.368042
210.107254	93.817482
211.111404	3616.789551
213.126724	6349.03125
213.141617	66.523895
223.113983	28.87838
224.119827	160.48494
225.127884	1031.874634
226.13414	42.620159
238.134308	227.166153
251.138153	102.560333
251.143692	128.062012
253.13295	40.417057
253.144043	42.288029
253.159927	13982.981445
253.180038	42.739536
271.170868	1563.282227
271.18689	69.857033
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431343
PEPMASS=195.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431343
SCANS=4555
29.00222	34.578304
43.017689	255.773376
45.033295	4743.229004
59.048054	38.760132
62.989616	39.895885
70.941277	36.441071
77.038475	70.503448
84.95929	169.688477
89.059036	1599.219971
100.95433	96.343033
107.050247	49.964043
107.086136	75.510185
109.077339	55.994896
114.913185	73.629295
116.910645	89.858505
118.966179	57.938171
122.948441	61.574596
130.90976	27.144495
130.923676	51.032883
130.985001	41.592255
132.957657	38.053032
133.088715	36.78931
134.994385	38.742439
135.043808	55.368771
136.097214	87.30674
136.101135	66.513931
136.931854	115.739494
137.003662	85.271408
140.955795	61.516254
146.973907	22.490784
149.916733	43.533657
160.904724	45.726189
167.07547	48.701729
178.908096	48.377769
180.093704	41.163944
194.096542	52.378479
195.110229	86.852654
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431344
PEPMASS=370.258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431344
SCANS=4556
58.065769	95.449097
83.085793	106.178383
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105.070885	102.8311
107.086205	130.247833
109.102051	144.849228
133.102341	72.756905
135.117416	80.970016
147.117081	201.536682
155.085999	69.76165
159.116928	53.414364
173.133438	131.474335
175.11351	60.826359
181.100739	105.921028
183.113495	295.834229
199.148804	93.47908
201.163773	41.141285
211.146591	195.020493
225.162109	123.481453
227.182922	50.034729
243.138931	253.348999
281.22879	35.550907
307.245514	475.90329
325.25705	480.005371
338.247833	536.56543
353.254639	724.240967
371.129791	239.274002
371.263153	352.794434
371.293823	57.588005
536.274963	25.620363
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431345
PEPMASS=351.834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431345
SCANS=4557
55.053822	107.0
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127.054398	56.0
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134.105942	95.0
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171.11618	162.0
171.12648	125.0
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175.147095	270.0
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179.10611	102.0
181.102875	94.0
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187.073257	94.0
187.146133	134.0
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196.126114	101.0
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213.127289	56.0
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215.143097	121.688171
217.12149	68.0
219.134445	134.0
219.174866	64.0
225.14122	109.0
225.163666	215.0
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227.148102	79.0
227.178558	72.0
229.121994	97.0
229.160828	69.0
235.147232	66.0
239.18158	55.0
243.137787	1321.626587
243.174835	60.0
245.16069	90.0
250.170029	58.0
251.183914	79.0
252.186401	146.0
253.158188	72.0
255.144913	68.0
255.184326	80.0
257.156769	253.0
259.173431	69.0
265.180603	96.0
271.173096	108.0
279.215332	100.0
281.192383	107.0
281.222168	80.0
283.171448	50.0
285.18222	153.103897
291.213776	139.0
293.189392	56.0
293.233307	58.0
293.240082	56.0
295.184692	58.0
295.203339	58.0
297.190857	93.0
307.246368	851.826355
310.190552	72.0
311.211487	60.0
317.227112	317.024689
335.241394	311.444458
335.251587	137.0
353.154266	84.0
353.204346	92.0
353.230286	100.0
353.241211	285.663269
353.252808	3063.700684
354.265808	94.0
354.314087	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431347
PEPMASS=407.283
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431347
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431347
SCANS=4559
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77.037292	304.248413
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81.069351	1752.407471
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109.06559	499.059692
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111.081024	822.324402
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117.07032	1654.50647
119.086113	4166.193359
121.063316	419.433075
121.101608	3240.503662
123.08136	579.488342
123.116669	967.766724
125.095566	509.994141
129.070435	1591.288208
131.085403	3836.183594
133.101471	3667.385986
135.117432	1294.846802
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153.09169	324.282257
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159.080276	348.823395
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167.084305	469.548218
167.10675	419.273956
169.100479	1788.893188
171.116104	4099.586914
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175.111237	662.633179
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187.111343	842.983704
187.147156	1470.203125
189.08902	678.033142
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215.142548	1633.173584
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253.192719	914.325073
255.17511	555.100403
255.213257	325.574249
257.154205	2363.110352
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259.207581	296.237213
263.1828	297.126526
265.196381	996.070862
267.175232	552.682373
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271.171112	1613.044556
273.186554	292.910278
277.197571	1288.007446
279.174255	403.902161
279.211975	293.078003
281.227844	339.292938
285.188904	508.622437
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293.192596	1218.310791
293.231659	1149.162598
295.208099	1798.852173
297.187866	826.448792
299.20343	688.165833
307.245483	21466.576172
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311.204498	878.840881
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313.219482	850.647278
317.230591	3126.583984
325.21814	290.138336
325.256683	16882.330078
335.241516	13073.606445
343.266968	3012.939941
353.25238	54319.34375
371.262573	17441.306641
389.274048	5769.267578
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431349
PEPMASS=356.279
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431349
SCANS=4561
81.070091	75.598785
93.06926	168.737411
93.074516	57.223328
95.086174	211.909851
107.085976	138.892517
119.086182	80.919258
131.086212	82.472961
143.086441	71.688087
147.116104	38.466633
149.131393	60.272438
157.102127	83.299126
159.118439	153.5681
169.101028	73.682808
173.131836	62.880363
187.14798	35.797817
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197.130722	110.130829
209.128464	37.815819
213.163452	319.645844
225.160431	43.856701
243.173264	67.043671
255.209991	25.053293
257.199982	20.108494
269.192444	65.541222
321.257721	85.010902
321.265045	101.183281
339.273682	460.697327
357.284302	701.31189
358.283234	68.753517
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431351
PEPMASS=393.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
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INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431351
SCANS=4563
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77.038399	1085.74353
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121.102013	5291.874023
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133.065598	301.419739
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163.111267	850.318726
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213.126129	357.228455
213.163406	60182.125
215.142029	2941.211182
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227.179443	3428.837646
229.158463	3688.019775
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231.174484	30071.082031
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239.179794	9092.905273
241.158844	321.020447
241.195602	15544.97168
243.175919	2233.376953
245.190186	2369.420654
247.16861	474.995575
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251.179901	2579.551514
253.195969	5669.094238
255.175888	827.421875
255.209808	936.893555
257.191101	6070.413574
259.207031	6062.758789
261.186615	524.828308
263.201965	368.488617
265.19696	1341.030762
267.212372	727.674316
269.191376	1579.047852
269.227661	341.742889
271.207306	2161.492432
275.20282	3367.202148
279.212219	1340.658691
281.229095	510.116852
283.208282	970.863892
285.223785	1180.574463
287.204498	304.538605
289.219788	344.13504
293.227844	297.031525
295.245056	1013.56543
297.224762	1995.357056
297.264252	300.079956
299.241364	831.851746
311.276825	836.010559
313.257446	545.723389
315.236694	361.795868
315.270721	554.951355
317.249817	312.25885
321.262268	9496.837891
327.272552	312.755859
329.288361	1178.574219
339.273071	45572.082031
357.283752	55709.03125
375.294647	14868.088867
393.305115	4592.512207
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431354
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431354
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431354
SCANS=4567
39.022854	557.478394
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222.129532	771.333435
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275.15387	188.894012
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295.162506	335.841034
295.184021	316397.4375
295.204651	11798.430664
295.659454	297.725342
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431355
PEPMASS=607.431
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7k, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C39H58O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-37(43)17-14-28(5)31-15-16-32-30-23-35(41)34-22-29(40)18-20-38(34,6)33(30)24-36(42)39(31,32)7/h10,12,19,28,30-34H,8-9,11,13-18,20-24H2,1-7H3/t28-,30+,31-,32+,33+,34+,38-,39-/m1/s1
INCHIAUX=ANUGLUNJONSZHH-SXIYIPGHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431355
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431355
SCANS=4568
147.10939	49.127201
607.429749	1215.608643
607.463989	87.206329
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431357
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431357
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431357
SCANS=4570
37.008549	148.097046
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153.055283	4095.454834
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431358
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431358
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431358
SCANS=4571
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107.012672	2658.677734
108.021042	1036.771118
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110.036461	1489.708984
110.046646	45.245869
111.049957	170.407135
112.964905	33.957264
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120.952408	41.62384
120.980186	180.566772
121.028915	259.990692
121.040146	676.069092
123.044296	19359.462891
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126.065163	47.518196
127.075233	74.664833
137.022079	112.401253
138.031601	61.982353
139.039886	579.845947
139.064545	57.973415
139.907043	20.013634
140.047058	31956.128906
140.061951	24.84907
146.960342	279.1026
151.042542	91.746597
153.055359	156.232758
154.062576	416.220306
155.070953	723.555664
164.967865	125.095154
174.965347	70.825195
181.048462	79.533211
182.060013	24.768202
182.978851	23.632273
183.064636	85.241386
184.096878	49.878109
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431360
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431360
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431360
SCANS=4574
43.018093	152.255112
55.01836	84.369476
56.012951	67.84594
65.038811	85.437668
67.053566	317.22467
69.069489	140.776672
71.049057	181.604843
77.038101	864.994812
79.054131	1038.796631
81.069733	1446.043091
84.043648	90.623489
85.064056	105.021858
86.096115	43.960285
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93.069603	890.498962
95.05677	22.062176
95.085304	564.075928
95.100861	26.152433
97.065918	116.839638
103.054237	584.597473
105.034882	49.135414
105.069641	3056.812256
106.082703	44.761066
107.04882	1640.559692
107.085365	1228.370972
109.100769	383.427399
111.076225	52.549812
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115.054092	1492.738892
116.063675	202.173523
117.069908	281.170624
118.041695	74.530449
119.082184	51.787109
119.085258	118.351402
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121.065338	431.252899
121.099915	163.463104
121.10257	60.341824
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127.053528	536.542419
128.062805	714.134399
131.049393	1186.268799
131.056473	26.140118
131.084412	171.805573
131.086456	1002.780884
132.057571	236.182587
133.064896	14128.594727
133.074127	125.53672
133.101715	151.826431
135.114532	57.453106
141.060257	43.491669
141.069336	1604.279907
143.086121	114.260017
144.0569	2619.212891
145.05722	84.469101
145.10083	153.307541
147.079987	414.404205
147.087006	69.177994
151.109726	92.323532
151.114456	76.465271
152.06282	54.158051
153.065857	78.457306
153.069717	170.795654
153.073807	36.52095
154.078522	201.504059
157.043457	32.773037
157.064896	11622.78418
158.07402	207.935898
159.08046	12089.737305
159.095779	35.477734
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160.017319	19.126991
161.095947	97.817215
164.061661	47.980846
165.069305	562.798096
165.073898	23.165102
167.082169	75.345383
167.086792	211.027969
168.057587	38.640553
169.06192	107.300095
169.066147	165.115936
169.077682	79.14695
169.100906	136.819046
171.080948	821.615906
172.092361	85.929504
173.096786	745.484985
175.075943	115.299736
177.072052	58.593468
178.074203	45.985401
178.080399	92.749588
179.086014	638.955139
181.064606	257.319458
182.072708	636.276733
183.079544	1613.786377
183.117065	71.253433
185.096268	768.001587
185.134506	23.945536
193.103058	65.170227
195.079529	111.118698
196.086395	260.067444
197.095718	4298.690918
198.086914	130.473495
198.120712	51.493134
199.059677	15.212719
200.118271	22.457506
201.122955	139.514374
201.127777	455.722534
209.095444	362.374023
211.111786	1430.026123
212.118286	109.965584
213.127014	2264.761963
215.106049	24.648312
223.113876	58.934437
224.117691	78.98291
225.127396	241.113251
226.118683	135.160721
238.133041	126.899208
251.142456	105.362892
253.159134	5879.43457
253.177292	41.324108
271.150818	27.82328
271.168457	612.928406
271.190674	21.252819
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431362
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431362
SCANS=4576
39.023544	800.820251
41.038841	1537.213257
42.034206	777.447205
44.050255	1695.905762
53.038517	3302.461182
55.054604	3367.320312
56.049969	997.755676
65.038734	2423.812012
66.046127	963.992249
67.041862	1563.68103
67.054298	8507.805664
68.049301	2884.285645
69.057358	1667.479248
70.065102	2472.547119
77.038498	10449.34668
79.054153	41391.003906
80.049438	13767.893555
81.057495	1992.401367
81.069885	60690.652344
82.065094	20803.46875
84.080902	2996.132812
91.054161	10870.644531
93.056976	2193.176514
93.069847	6022.523926
94.064896	8347.773438
95.085655	5471.062988
96.080917	8490.173828
101.039467	763.027222
103.05455	1778.88855
105.07016	6369.901367
106.065521	4722.620117
107.072754	1180.322144
107.085892	4643.9375
108.080765	16744.839844
109.088455	1201.961792
109.101074	1628.53833
110.096664	14600.113281
115.053986	6999.537598
116.048965	766.212036
117.057854	1053.343872
117.069618	1613.617188
118.064133	1071.642456
119.072388	1091.342285
120.080185	3307.090088
122.096481	8639.625
124.112152	5673.624512
127.053833	1206.779419
128.04921	12149.786133
129.070541	760.274902
130.065384	79236.359375
132.080444	6503.585449
134.096542	18758.941406
136.112289	15644.172852
138.127045	4375.885254
142.065094	35223.023438
145.085236	788.869324
146.059204	923.698059
146.096863	1091.401001
148.112259	1087.007202
152.106873	742.853333
154.06517	23976.935547
156.044479	5187.962891
156.080978	35937.464844
158.060257	7204.855957
159.067886	8692.164062
166.06514	7789.412598
166.122787	19320.96875
167.072815	18977.683594
168.067734	876.601379
168.080963	37112.8125
169.076401	8949.132812
170.059769	2111.862305
170.096558	3713.555664
171.091934	2478.687744
172.075592	10910.990234
174.090485	966.17334
180.080994	15378.570312
181.076263	5509.209473
182.09671	4868.474609
183.067703	1371.039551
183.091797	5338.86084
184.075439	10683.746094
191.072922	961.597717
192.081009	3512.692871
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194.096237	8969.436523
195.091705	2538.034424
196.112076	8836.84082
197.107452	9069.678711
198.127548	774.433105
199.085495	849.083923
204.080811	4428.13916
205.088043	2298.036621
206.096161	6865.706055
207.091614	1633.100586
208.112473	4610.552246
209.107071	3159.269531
210.127975	1879.759888
214.122101	1024.979736
217.088135	1824.607666
218.096817	3881.756348
219.090561	1209.501587
219.103683	2593.915527
220.11203	4022.965088
221.107254	6057.381836
222.115082	4450.33252
222.127029	2659.093262
223.122787	10528.363281
224.143799	1913.617065
232.112	2566.098633
233.118378	967.1698
234.127747	14363.462891
236.143585	3486.267334
238.15834	1499.096802
246.128159	2417.052246
247.122513	1126.247681
248.144119	6031.928711
249.138809	3368.766846
250.15892	1261.410034
252.138535	5084.433105
265.170288	1231.028564
266.153961	3173.372803
267.186554	3482.205322
275.152679	805.890503
277.170349	130920.851562
277.191345	3235.44165
295.180817	1365373.625
295.20224	71447.140625
295.22934	775.692627
295.259216	850.917053
295.322418	714.909607
295.345306	1496.846558
295.46167	781.366394
295.580597	1052.046387
295.63504	3153.517334
295.648315	4816.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431363
PEPMASS=655.445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C42H58N2O4/c1-5-26-24-44-19-15-27(26)21-36(44)40(31-14-18-43-35-9-7-6-8-30(31)35)48-38(47)20-25(2)32-10-11-33-39-34(13-17-42(32,33)4)41(3)16-12-29(45)22-28(41)23-37(39)46/h5-9,14,18,25-29,32-34,36-37,39-40,45-46H,1,10-13,15-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,39+,40+,41+,42-/m1/s1
INCHIAUX=RIDXZABGDLCKHJ-KENMNJCTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431363
SCANS=4577
107.084641	171.968063
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143.073242	278.102173
144.080811	334.387878
145.101151	158.737717
149.1306	132.065964
152.105865	183.699402
154.065094	539.422058
154.071869	95.868477
156.080063	641.694153
158.063553	86.735893
159.068665	107.869827
159.116241	273.881256
161.129379	91.615387
163.108566	99.477531
166.065491	118.741486
166.119873	225.475693
167.074127	239.897079
168.080338	1269.833008
169.075287	337.082458
169.086624	170.724625
169.098083	81.756493
170.099274	84.10466
171.115738	90.83564
173.132004	239.230637
175.148132	147.839951
180.082108	334.933746
182.094788	214.760529
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185.131531	138.700592
187.144394	103.808609
192.081299	103.7789
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197.10141	132.864532
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199.147827	246.876129
204.081055	174.423172
205.087326	88.680397
206.095459	286.624023
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239.179932	86.791618
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248.143433	685.053101
249.137024	384.309937
249.146408	126.304436
255.209641	147.942902
260.144348	232.87088
267.184418	174.279434
277.136444	78.973206
277.149475	161.605606
277.169037	37902.308594
283.239929	245.577103
295.179871	16786.537109
295.199799	94.954651
297.256775	88.407463
307.238953	284.787506
325.251831	181.585938
655.236816	110.213448
655.252441	144.350967
655.280701	121.550583
655.337036	190.279053
655.385071	156.344177
655.389709	219.915588
655.402832	198.778458
655.409668	212.469711
655.446411	350936.0625
655.873596	92.05349
656.128235	281.252747
656.15094	1555.771729
656.407166	155.786392
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431365
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431365
SCANS=4579
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43.01844	8503.524414
50.015884	590.950012
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55.018589	498.923065
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68.997124	2108.258545
69.035622	56.749561
72.936432	135.027115
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78.046265	462.359741
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81.032707	187.804016
89.03891	147.146408
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93.07206	79.864449
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107.049438	22223.765625
108.057671	72.77906
111.04348	658.638672
116.004158	75.308395
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134.012589	95.453217
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135.0177	56.023773
135.04425	9862.96875
135.054779	74.934807
136.053802	91.460564
152.060822	82.233269
152.118301	16.512281
153.055267	3005.868652
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431366
PEPMASS=483.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O4/c1-5-20-8-6-7-9-27(20)35-28(34)16-19(2)23-10-11-24-29-25(13-15-31(23,24)4)30(3)14-12-22(32)17-21(30)18-26(29)33/h6-9,19,21-26,29,32-33H,5,10-18H2,1-4H3/t19-,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
INCHIAUX=WDHODDQTPOPVQG-LYORYQPDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431366
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431366
SCANS=4580
57.03373	34.194042
59.049866	489.239166
87.041832	16.813986
99.080292	143.745132
101.096138	35.288147
115.074883	210.731659
115.078682	66.142731
117.090538	2052.877686
117.108414	10.704531
157.084015	61.046066
157.122681	134.805603
175.132507	945.288757
175.139801	13.253628
193.144745	48.179405
233.170273	28.937439
233.175644	216.945068
291.215668	60.8596
293.039917	40.942703
302.204865	10.53861
325.011169	22.892981
340.040497	21.739786
369.194916	19.132586
413.182373	25.501417
437.171417	30.76372
483.133301	16.559412
483.220459	520.115295
483.227173	113.503517
483.246002	25.092276
483.257599	11.525736
483.290771	16.948381
483.35379	32.009659
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431368
PEPMASS=490.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)C[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
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473.312012	185.737335
491.279205	164.070663
491.293243	104.86409
491.314575	6812.487793
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431372
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431372
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SCANS=4588
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431375
PEPMASS=698.116
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SCANS=4592
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END IONS

BEGIN IONS
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FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-22,25-27,30-33,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=WCQRQXQYWZVZTQ-VQIYRKDQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431379
SCANS=4597
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175.153595	138.242493
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181.123016	387.716125
183.11261	99.164124
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187.150146	173.0
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190.165817	90.0
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199.148941	1053.75
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265.194183	2646.674316
269.187317	113.0
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281.220459	159.0
283.203918	416.0
283.220123	157.832001
283.240112	1751.392456
297.258362	488.39624
299.242096	124.0
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307.241058	5832.106445
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323.240173	104.0
325.252472	8543.518555
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326.273651	121.0
343.262299	7585.515137
344.248322	95.0
361.271851	1475.22644
378.298035	104.85965
396.309998	95.0
457.299591	142.0
469.293121	810.643311
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487.284515	99.0
487.304626	3955.940918
488.320648	247.967743
492.405853	117.0
505.316071	2455.390869
523.270386	175.0
523.327148	49918.730469
523.356506	133.0
523.960693	91.0
524.305786	100.0
558.36438	644.051208
563.447388	698.590515
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431380
PEPMASS=485.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-22,25-27,30-33,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=WCQRQXQYWZVZTQ-VQIYRKDQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431380
SCANS=4598
32.893566	100.0
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81.033813	107.0
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85.029533	205.0
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97.028709	2523.571289
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99.044212	730.069763
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123.115669	102.0
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131.083252	135.696075
131.090958	90.0
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133.100388	140.0
133.10495	173.0
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135.118088	293.715118
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167.104736	230.0
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175.147491	370.574188
175.153595	138.242493
177.124283	270.0
179.103989	134.680786
181.123016	387.716125
183.11261	99.164124
185.133972	133.0
187.145355	111.0
187.150146	173.0
189.163712	229.0
190.165817	90.0
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197.135193	236.63736
199.148941	1053.75
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215.147446	224.760269
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225.148331	135.0
225.162537	1159.048096
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243.174744	155.0
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255.206451	203.0
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265.18515	173.25
265.194183	2646.674316
269.187317	113.0
279.211243	623.023804
281.220459	159.0
283.203918	416.0
283.220123	157.832001
283.240112	1751.392456
297.258362	488.39624
299.242096	124.0
301.253387	185.0
307.226227	231.752945
307.241058	5832.106445
307.289612	173.0
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323.240173	104.0
325.252472	8543.518555
326.242188	114.0
326.273651	121.0
343.262299	7585.515137
344.248322	95.0
361.271851	1475.22644
378.298035	104.85965
396.309998	95.0
457.299591	142.0
469.293121	810.643311
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487.284515	99.0
487.304626	3955.940918
488.320648	247.967743
492.405853	117.0
505.316071	2455.390869
523.270386	175.0
523.327148	49918.730469
523.356506	133.0
523.960693	91.0
524.305786	100.0
558.36438	644.051208
563.447388	698.590515
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431382
PEPMASS=541.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-22,25-27,30-33,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=WCQRQXQYWZVZTQ-VQIYRKDQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431382
SCANS=4600
25.54447	27.0
30.267078	21.0
32.653507	21.0
40.62793	21.0
55.395329	33.0
57.960819	27.0
62.679565	44.0
97.135551	30.0
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113.448807	23.0
140.203537	37.0
156.149414	193.0
170.925354	21.0
171.807526	24.0
196.77916	25.0
254.154587	81.0
263.060303	69.0
268.958038	25.0
283.23822	51.0
293.60675	29.0
310.052582	31.0
343.258636	88.0
377.898438	57.0
406.261505	65.0
442.892609	25.0
485.327515	26.0
494.497528	21.0
495.282654	98.880951
540.352112	33.0
579.779724	24.0
608.471252	29.0
641.096802	48.0
714.157043	21.0
807.292114	21.0
817.046448	25.0
840.164795	29.0
858.223877	21.0
913.398254	26.0
964.068481	52.0
994.598755	21.0
1003.108582	21.0
1019.376892	27.0
1021.242676	29.0
1073.633545	23.0
1117.164307	20.0
1122.936401	25.0
1192.863403	21.0
1239.839233	23.0
1257.547363	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431385
PEPMASS=450.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H47NO4/c1-16(12-23(31)32-15-25(2,3)28)19-6-7-20-24-21(9-11-27(19,20)5)26(4)10-8-18(29)13-17(26)14-22(24)30/h16-22,24,29-30H,6-15,28H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,24+,26+,27-/m1/s1
INCHIAUX=HWOWGMJCYUCAGN-MKQJCDGFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431385
SCANS=4604
55.055241	568.84613
69.069878	265.553253
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72.089874	178.834229
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105.069794	1909.32666
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111.081001	314.97702
117.069077	443.603119
119.084892	2208.10083
121.065041	265.820251
121.10054	3308.5979
123.079346	160.561203
123.116539	1060.949097
125.095871	307.78302
128.063522	340.609619
129.06929	611.475342
131.085373	2756.296387
133.100311	2934.362061
135.11618	2532.225342
137.132004	202.132294
139.112671	278.665771
141.069626	511.445648
143.085052	1545.60376
144.093369	175.488358
145.100662	4198.507324
147.079117	160.53392
147.116272	3638.844971
149.095276	343.011505
149.131744	2603.129883
151.109863	352.084686
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155.08519	2422.786865
157.100754	3233.871582
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161.13208	3449.955566
163.110992	1427.675293
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165.125671	322.438507
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167.106171	453.354767
169.100143	1325.667725
171.116241	2074.226807
173.131714	2882.161621
175.108887	303.711334
175.147583	2794.539795
177.126968	625.006104
177.16275	695.124817
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183.116653	1797.069702
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187.147751	3005.559326
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191.142288	507.715942
191.179153	204.457047
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199.147507	7559.319824
201.128845	206.644653
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215.13797	183.967957
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217.194916	217.680344
219.174606	194.447311
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223.147034	794.930359
225.162842	3786.554932
227.178375	1807.945068
229.158401	598.25531
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231.173096	918.765503
233.154465	378.867798
233.188583	208.66481
235.166977	431.446472
237.162918	1656.821533
238.169571	217.404205
239.178833	1338.421021
241.194412	978.471985
243.172684	837.292419
243.210083	308.927185
245.152664	194.946777
245.190643	221.157898
247.167114	198.729309
249.187408	174.344009
251.168503	187.9841
251.178482	2679.943359
253.194168	1339.941895
255.173615	310.953796
255.20929	1791.089355
257.190125	312.202759
259.166168	208.732437
261.185242	238.01915
265.194641	9623.632812
269.189606	631.308594
271.203491	435.657959
273.219879	201.311829
279.209167	2049.615723
281.226654	1566.496948
283.204315	1295.884155
283.241821	6846.885254
287.200867	191.041901
292.218445	169.58316
297.221588	216.13028
297.257599	1650.224609
299.23349	448.244324
301.252411	1914.3479
305.22641	433.958069
307.241394	21842.880859
315.228027	182.989594
315.26593	188.838242
319.259552	243.143509
323.236969	717.445923
325.252258	19688.490234
341.246613	5184.389648
342.280762	397.33609
343.262482	4572.180664
359.254608	342.093872
378.300415	602.337036
397.309235	4710.809082
414.336945	263.945618
415.318573	439.75882
432.344574	395.132965
433.330994	40092.855469
450.333679	222.093521
450.357452	109633.78125
450.384003	592.548035
450.943451	391.411743
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431387
PEPMASS=449.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H44O5/c1-17(14-24(31)32-13-5-4-12-28)20-6-7-21-25-22(9-11-27(20,21)3)26(2)10-8-19(29)15-18(26)16-23(25)30/h4-5,17-23,25,28-30H,6-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1
INCHIAUX=ICYJXPNOUROYFE-WGWZZZELSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431387
SCANS=4607
57.070381	107.0
71.050072	138.0
79.053238	195.0
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85.067177	92.0
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105.071335	681.904602
107.08625	995.73407
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109.121162	86.0
111.079926	117.0
117.070351	103.0
119.085709	1059.417969
121.100517	2346.653809
123.115166	220.0
128.055206	132.0
131.085312	356.013885
133.101166	733.0
135.080383	152.0
135.11705	1261.113159
135.122818	134.0
140.066895	104.0
141.09285	84.0
143.085556	395.648163
145.102875	433.9729
147.11702	2157.098389
149.097778	79.0
149.133224	1468.70105
153.127762	107.0
155.085403	158.0
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159.116684	341.692535
161.131927	2154.358154
163.112366	494.144592
163.147278	1057.291748
167.087616	91.0
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413.288849	128.0
413.305481	2988.841553
431.316986	878.886963
431.365479	102.0
467.273285	131.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431390
PEPMASS=458.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431390
SCANS=4611
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199.148468	216.671707
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243.170166	130.658447
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283.2099	127.604126
283.241577	1302.627319
297.260498	280.577393
301.245117	42.0
307.241577	662.028442
325.251251	1542.623047
343.261719	1011.934448
349.238678	94.39666
459.346832	677.284668
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431391
PEPMASS=439.917
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25+,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-KSDDMCAOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431391
SCANS=4612
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213.162323	1400.537476
215.139526	814.332764
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217.156952	432.476624
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241.156647	160.230423
241.194702	419.590881
243.174362	1864.168945
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259.205048	108.827431
261.184387	416.466461
265.193756	1408.775757
267.208313	562.086365
269.185364	243.228226
269.189514	399.910095
269.224365	89.514816
271.203552	213.621872
279.205475	167.188553
279.213654	114.178543
281.226044	2177.310059
283.205017	650.257751
283.228851	182.530365
283.241638	6922.480957
283.259796	149.526001
287.201416	86.699112
297.204285	181.290497
297.218384	107.520729
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301.214294	75.574852
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310.20517	78.312347
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343.241119	76.700821
343.262787	10669.494141
349.232788	313.119141
349.239258	90.981293
363.252289	91.738411
377.271393	145.196457
441.335449	2900.663086
459.346344	7919.270508
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431393
PEPMASS=495.367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=MEPLRNRRXIMSDV-KSDDMCAOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431393
SCANS=4614
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123.116402	1190.607666
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128.059601	204.606018
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287.197662	314.605927
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323.219513	201.212738
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337.236359	316.082764
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361.272919	273.48407
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377.264679	383.889465
423.325256	215.357025
441.317169	204.969238
441.335541	10752.338867
459.322388	137.500458
459.34613	32844.71875
477.355957	1939.026123
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431398
PEPMASS=555.386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VHKCLEIPFTYQKO-JORVUVBFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431398
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286.166626	55.0
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325.240021	137.0
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343.263062	642.649658
344.283112	88.0
369.225555	76.0
369.242828	80.363998
369.279114	4164.409668
371.243652	65.0
387.182465	52.0
387.28775	4940.302246
405.29718	2851.288818
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519.318054	111.0
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528.314575	69.0
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538.358582	80.0
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555.372681	104.0
555.389404	512.274658
555.407166	51.0
572.404602	140.430603
572.420593	450.527557
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431400
PEPMASS=506.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=LKFWZOSEJIOGAU-ZCMLOFBWSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431400
SCANS=4624
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343.265778	304.091919
343.350067	67.0
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375.996246	26.0
377.192932	54.0
403.283905	36.0
434.02948	25.0
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473.083374	58.0
489.313477	76.0
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506.321045	37.0
507.249481	67.0
507.262817	54.0
507.313934	52.0
507.33493	261.342102
508.401245	74.0
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534.407593	27.0
600.299316	24.0
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702.628662	21.0
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1110.029419	27.0
1130.762817	21.0
1144.393555	21.0
1207.026733	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431402
PEPMASS=543.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LKFWZOSEJIOGAU-ZCMLOFBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431402
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431402
SCANS=4626
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471.310883	6148.02832
489.320038	20080.662109
507.331146	25737.646484
525.339722	1338.02002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431404
PEPMASS=469.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LHQJXPJKHZGHRA-HLXOTOIPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431404
SCANS=4629
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469.337952	26290.806641
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431407
PEPMASS=716.54
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_chenodeoxycholic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=IHMWBZONCGYGSY-KXKNTBCGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431407
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355.26123	1285.678101
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717.488953	50.701927
717.503235	52.964798
717.548706	1065.947998
718.561462	154.04837
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431409
PEPMASS=485.886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O9/c1-15(10-24(36)38-27(23(35)14-31)26(37)22(34)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(32)11-16(28)12-21(25)33/h15-22,25-27,30-34,37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=UWYLEVMYJNDKIT-VQIYRKDQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431409
SCANS=4635
81.069862	30.336643
85.027992	112.177139
97.028137	35.62471
105.069649	124.960075
109.02861	71.894531
109.098969	73.006119
121.102142	66.863556
131.085571	90.784439
135.113953	99.983894
142.121384	99.33139
147.116547	107.132401
149.133636	125.958443
159.116547	147.471146
161.132172	66.077438
163.145142	50.206493
167.105698	79.114449
173.132629	61.558594
175.147842	118.119392
183.115707	47.319683
189.162491	174.290207
197.131241	28.874203
199.14801	45.891239
201.161926	218.857422
213.163101	41.043491
215.178696	23.447882
227.176437	25.261818
241.156311	38.961483
243.174393	47.054634
255.171158	38.111187
281.22522	193.594543
283.242249	525.036133
297.257385	163.10408
305.22995	37.924191
307.240387	163.628052
323.235443	190.440201
325.168457	18.425856
325.252655	421.618073
343.262817	223.130264
377.192047	28.777224
469.299011	34.603992
487.291443	70.664482
487.303009	316.339996
487.312561	133.935669
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431412
PEPMASS=506.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O9/c1-15(10-24(35)38-23(14-31)27(37)26(36)22(34)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(32)11-16(28)12-21(25)33/h15-23,25-27,30-34,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=KKUWDVJYJCOQLS-ZCMLOFBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431412
SCANS=4639
121.102074	68.117905
165.078339	81.851433
201.161194	60.42453
283.240784	349.621887
295.165527	51.636795
308.244202	41.363205
325.250305	653.603455
489.31778	29.181602
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431413
PEPMASS=487.901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D-Mannitol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O9/c1-15(10-24(35)38-23(14-31)27(37)26(36)22(34)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(32)11-16(28)12-21(25)33/h15-23,25-27,30-34,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=KKUWDVJYJCOQLS-ZCMLOFBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431413
SCANS=4640
69.033409	96.913315
85.027855	110.608765
93.070534	116.530945
95.08596	226.328979
99.043007	62.588966
105.069786	67.465958
107.08503	352.839386
109.101334	276.798737
111.043617	101.543037
117.0672	93.044746
121.101189	524.589233
123.117813	47.63422
125.095848	41.443619
129.053833	767.36792
131.08522	215.394272
133.099869	183.282944
135.116165	663.085754
137.09613	78.982925
143.084793	162.023956
145.100555	256.848175
147.06424	1056.656494
147.115433	480.915924
149.131912	298.253967
155.083557	193.866928
157.099152	97.010185
157.102173	70.364029
157.102356	323.926331
159.116272	573.089966
161.132401	659.801514
163.110123	107.07325
163.147446	213.399994
165.076065	1689.502197
167.105576	236.290039
170.104141	59.768097
171.118164	242.471756
173.131271	355.207458
175.108551	119.600479
175.146042	449.926208
177.127563	95.580887
177.164078	113.493729
181.122787	297.393585
183.116745	159.765442
185.128937	136.647705
185.134415	117.796761
187.148743	279.125214
189.164551	212.830856
193.121841	35.132977
195.139694	66.619102
197.128876	204.121201
199.147217	631.264709
201.16275	1420.324341
203.14415	90.208
211.147507	266.372498
213.162781	385.616821
213.16777	213.950699
215.142761	339.24472
215.177917	355.974426
217.158615	326.657776
225.153854	37.412849
225.162979	577.679077
227.177841	226.401825
229.157623	155.526245
231.175644	129.61618
233.151596	227.728973
235.169724	73.097679
237.163849	81.191559
243.172348	384.962524
243.189835	37.302704
243.210953	84.759872
247.166946	160.495605
249.185318	53.97007
251.179062	123.664825
251.185394	54.190647
253.195984	194.868973
254.204117	160.38356
256.17926	85.404205
261.185242	142.534866
265.192871	553.709229
266.201385	40.590237
267.211273	255.508698
269.188507	81.506233
271.199188	45.136143
279.21048	87.559311
281.224121	349.617676
281.23761	72.631401
283.2034	244.705124
283.209961	59.494469
283.240387	2841.020264
284.248413	134.452255
297.254944	229.426514
297.260895	209.678055
307.240997	2812.150391
325.251678	9794.947266
325.269562	54.835739
325.284912	78.784828
343.243195	60.278324
343.262177	4440.211426
471.309967	828.690796
489.320801	1697.949097
507.330505	1613.327637
525.340149	29.299049
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431415
PEPMASS=543.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O9/c1-15(10-24(35)38-23(14-31)27(37)26(36)22(34)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(32)11-16(28)12-21(25)33/h15-23,25-27,30-34,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=KKUWDVJYJCOQLS-ZCMLOFBWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431415
SCANS=4642
20.665922	20.0
56.846985	24.0
60.24464	33.0
61.628681	23.0
67.054329	107.0
82.524765	25.0
87.04509	55.0
95.085899	32.0
99.043991	64.0
105.045471	94.0
105.862114	35.0
107.087914	90.0
114.377609	22.0
118.755646	21.0
121.10141	89.0
127.890015	21.0
129.054642	164.0
131.086441	119.0
135.114792	114.0
147.062119	500.0
147.119675	143.0
155.069412	69.0
159.118149	88.0
161.137024	58.0
163.110672	84.0
163.148468	72.0
165.077301	105.0
167.109283	67.0
172.14006	91.0
175.146683	180.0
176.574814	25.0
178.2491	33.0
182.257538	37.0
185.131287	83.0
193.121597	43.0
197.130875	41.0
199.147995	103.0
201.164185	238.0
209.080429	56.0
211.149475	178.0
213.162582	128.0
215.145187	120.0
215.178192	152.0
217.157089	127.0
225.160675	172.0
227.178192	24.0
229.167862	37.0
231.509872	20.0
243.177261	124.0
244.207336	75.0
247.164307	90.0
251.298279	42.0
254.201767	54.0
261.186523	88.0
265.186768	79.037819
265.195831	341.643158
267.207733	155.0
273.184875	61.0
281.224274	108.0
282.946045	23.0
283.233521	100.0
283.240112	345.0
283.249847	32.0
285.062744	86.0
297.252899	51.0
298.025696	33.0
305.220856	61.0
307.241394	433.623383
325.250519	1484.203735
326.135284	37.0
343.261963	1234.467773
348.241486	31.0
376.1474	22.0
379.211517	77.0
392.854675	39.0
405.913544	39.0
445.793976	23.0
471.302979	141.291367
471.31665	158.0
489.320862	432.0
489.337433	44.0
490.02301	36.0
507.331573	452.0
524.454895	33.0
525.345581	76.0
542.386108	41.0
543.12854	79.0
544.370972	52.0
544.410095	41.0
569.844482	27.0
575.96106	27.0
587.641418	46.0
633.065308	27.0
752.722717	28.0
799.564941	34.0
839.11554	21.0
861.54248	28.0
875.254456	21.0
1074.843018	22.0
1209.890747	25.0
1293.358032	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431416
PEPMASS=552.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C38H52O5/c1-23(20-34(42)43-29-12-8-25(9-13-29)36(2,3)24-6-10-27(39)11-7-24)30-14-15-31-35-32(17-19-38(30,31)5)37(4)18-16-28(40)21-26(37)22-33(35)41/h6-13,23,26,28,30-33,35,39-41H,14-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33+,35+,37+,38-/m1/s1
INCHIAUX=RPPMUEVHODYROZ-DYUWOKAPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431416
SCANS=4645
81.069351	55.0
83.085915	92.0
91.054054	87.0
93.070213	276.0
95.084946	75.0
105.070755	60.0
107.084663	331.308228
109.101585	102.0
117.075691	60.0
119.083817	68.0
121.101028	452.5495
123.115166	112.0
135.074661	62.0
135.079681	1048.091431
135.088425	138.0
135.117172	382.0
137.099274	60.0
137.132767	71.0
145.100983	80.0
147.117889	253.0
149.093781	204.0
149.131424	389.715759
155.081711	74.0
157.102112	66.0
159.115372	295.0
161.133148	633.281372
163.106903	81.0
163.114456	84.0
163.148178	133.145157
164.759277	57.0
165.129288	109.0
169.098541	81.0
171.113022	130.0
173.095459	80.0
173.133499	229.066666
175.108551	135.769226
175.148056	742.0
175.155151	71.0
177.127716	127.0
183.117706	113.0
183.136398	71.0
185.128616	42.0
187.105972	54.0
187.145523	158.0
189.133179	90.0
189.164566	465.0
191.092178	61.0
191.13855	80.0
197.132263	118.0
199.148544	550.893677
201.126251	127.0
201.163071	1308.0
205.124603	86.0
211.142776	84.0
211.162842	88.0
213.163681	282.0
215.066223	62.0
215.135681	88.0
215.141479	108.0
215.178024	321.0
217.092377	81.0
217.16362	88.0
225.1642	386.322571
227.142517	90.0
229.159027	250.469772
229.196259	71.0
231.209732	66.0
232.176926	65.0
237.164703	62.0
238.112289	67.0
241.18544	63.0
243.175491	169.0
253.192856	82.0
255.179626	69.0
255.212723	81.0
263.138733	65.0
265.19873	165.0
267.209076	235.286011
269.188477	215.0
279.210938	60.0
281.050568	54.0
281.227661	240.488693
281.230652	229.068771
283.110382	77.0
283.241272	4176.191406
285.187714	57.0
296.185577	57.0
297.255859	369.453705
307.234131	212.20192
307.243042	1425.303711
308.263977	94.0
309.189728	70.0
311.015839	50.0
313.219147	62.0
323.84964	88.0
325.207611	60.0
325.252411	5161.0
327.203491	64.0
337.067902	66.0
372.25	71.0
377.209106	107.0
377.273438	71.0
389.202301	65.0
392.235016	54.0
403.228302	155.9086
417.25293	91.0
417.275696	133.0
443.255463	431.015381
452.938721	77.0
459.322205	161.333328
485.307983	57.0
497.303345	88.0
499.316467	88.0
505.393463	58.0
506.34549	62.0
511.319824	56.0
535.362732	207.418365
552.356018	65.0
553.276978	90.0
553.329102	68.0
553.347168	188.0
553.367249	2855.706543
553.40155	171.545456
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431418
PEPMASS=589.377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C38H52O5/c1-23(20-34(42)43-29-12-8-25(9-13-29)36(2,3)24-6-10-27(39)11-7-24)30-14-15-31-35-32(17-19-38(30,31)5)37(4)18-16-28(40)21-26(37)22-33(35)41/h6-13,23,26,28,30-33,35,39-41H,14-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33+,35+,37+,38-/m1/s1
INCHIAUX=RPPMUEVHODYROZ-DYUWOKAPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431418
SCANS=4647
89.059624	125.024811
103.07444	239.514206
133.085281	122.886055
143.107285	88.346375
147.101257	313.309479
177.112946	244.881699
191.126465	103.462601
345.159607	66.146202
573.319275	197.183853
588.401489	499.688782
588.414246	576.608276
589.331726	451.920135
589.4151	612.982849
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431422
PEPMASS=483.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H42O5/c1-18(13-27(34)35-22-6-4-5-19(14-22)17-31)23-7-8-24-28-25(10-12-30(23,24)3)29(2)11-9-21(32)15-20(29)16-26(28)33/h4-6,14,17-18,20-21,23-26,28,32-33H,7-13,15-16H2,1-3H3/t18-,20+,21-,23-,24+,25+,26+,28+,29+,30-/m1/s1
INCHIAUX=WTGCQFLIVQKYOJ-BHJJVYQJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431422
SCANS=4652
28.599831	59.0
34.692093	30.0
48.895634	21.0
85.102676	73.0
89.059708	120.0
107.252365	51.0
127.07122	67.0
130.156128	90.0
133.085602	37.0
133.101532	79.0
150.135681	67.0
158.153809	64.0
167.059555	32.0
167.737411	30.0
169.081863	45.0
170.129105	23.0
177.111481	75.0
193.117493	67.0
195.116272	76.0
217.674271	32.0
221.13649	90.0
227.19902	62.0
239.150253	68.0
252.106018	96.0
265.173737	148.0
266.82959	30.0
272.186157	22.0
272.666565	21.0
283.17276	337.0
307.947021	21.0
327.528412	25.0
336.128418	32.0
350.266144	37.0
359.05307	48.0
360.722687	21.0
372.983276	25.0
391.404968	37.0
392.203735	50.0
393.279175	65.0
410.694458	21.0
413.195679	25.0
437.403046	79.0
464.576416	23.0
468.066437	29.0
477.553375	22.0
482.23938	36.0
482.308716	35.0
482.516754	39.0
483.243073	81.0
483.305969	52.0
483.412262	60.0
484.286346	192.261765
484.315155	75.0
538.365479	29.0
633.045532	27.0
768.800598	23.0
849.214966	28.0
991.253479	24.0
1037.049927	25.0
1104.002197	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431424
PEPMASS=466.273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H42O7/c1-16(10-26(34)36-25-15-35-19(14-30)13-23(25)32)20-4-5-21-27-22(7-9-29(20,21)3)28(2)8-6-18(31)11-17(28)12-24(27)33/h13,15-18,20-22,24,27,30-31,33H,4-12,14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,27+,28+,29-/m1/s1
INCHIAUX=CJTAEJMPVLHPJH-ZWRVDEOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431424
SCANS=4654
81.069267	188.442154
91.055771	50.333332
95.085289	143.379486
97.027771	119.242882
97.100945	80.856361
105.070045	212.330933
107.084587	221.048401
109.10157	190.305817
121.101242	379.755676
125.023048	485.018555
127.03788	25.563139
133.101913	318.117767
135.116974	315.383728
140.066971	874.276672
140.073898	29.183764
143.032837	288.327972
145.1017	279.821106
147.116318	443.830688
149.132446	277.864471
159.116028	203.516281
161.131958	570.246094
163.14769	205.178925
173.130356	73.259171
175.147888	432.525146
177.129074	40.525406
177.1651	43.361233
187.14711	278.284241
197.129486	19.566732
199.147232	63.049709
201.164474	638.917114
215.145554	37.038071
215.178223	226.79866
225.162125	103.155952
229.159348	53.112064
231.13649	47.555676
246.161545	56.044331
277.106232	21.97093
281.221466	51.947132
283.240845	431.035217
291.122955	140.592224
297.259644	80.672455
305.140411	172.80162
317.135254	28.79414
317.14328	90.082207
319.156921	105.800705
325.250336	555.67981
331.153778	63.306728
341.248566	66.706665
345.166412	70.053299
357.170502	96.094986
359.185638	58.135193
367.190277	34.839298
371.183411	121.86319
373.204315	84.820976
385.200134	62.726578
449.265503	23.685642
467.2789	1466.147217
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431426
PEPMASS=503.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H42O7/c1-16(10-26(34)36-25-15-35-19(14-30)13-23(25)32)20-4-5-21-27-22(7-9-29(20,21)3)28(2)8-6-18(31)11-17(28)12-24(27)33/h13,15-18,20-22,24,27,30-31,33H,4-12,14H2,1-3H3/t16-,17+,18-,20-,21+,22+,24+,27+,28+,29-/m1/s1
INCHIAUX=CJTAEJMPVLHPJH-ZWRVDEOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431426
SCANS=4656
67.055191	274.489227
69.070038	205.432922
79.054192	705.308655
81.06974	1498.71875
83.084541	329.698395
91.053375	1175.425171
93.070084	1934.942871
95.085625	1886.967407
97.028069	982.216125
97.100212	251.464432
105.070404	2275.694092
107.084938	3149.792725
109.100777	1694.024048
117.068138	215.613358
119.084915	3835.635254
121.101265	7096.759277
123.115845	458.172882
125.018044	352.148102
125.023048	13559.571289
126.031326	182.91185
127.038658	2157.552002
128.061218	171.97406
131.085068	1110.611206
133.064819	154.694244
133.100296	3530.083008
135.080521	162.738907
135.116409	7240.019531
143.033768	6230.107422
143.085236	401.165375
145.100876	2068.480713
147.116409	6787.044922
149.096024	839.001526
149.13205	6545.184082
155.08345	152.02832
157.101791	267.386841
159.078751	257.304688
159.115509	1766.247681
161.094849	582.997681
161.132217	9608.064453
163.074036	201.395172
163.110886	1366.229614
163.147537	2486.82666
165.089127	463.187073
166.097946	216.888275
171.116394	589.348938
173.131744	2778.578369
175.112915	539.337219
175.147903	9808.134766
177.089996	273.269012
177.126587	410.371063
177.163635	320.089935
178.098236	238.04335
179.105606	736.229309
180.11499	753.989685
185.043411	145.1353
185.131012	553.887573
187.147766	2024.930664
189.163254	1809.149902
191.106064	182.538422
192.112747	210.014343
193.121658	385.260681
197.133194	478.706329
199.144623	261.649109
199.149414	374.431427
201.128784	367.537384
201.16333	12691.087891
203.145523	136.129791
203.179367	274.571533
205.121002	178.293365
211.149765	434.743683
213.126022	355.208313
213.163345	324.717224
215.141937	709.247009
215.179672	2611.824219
217.118637	206.020279
217.19397	466.798096
219.13591	335.272583
223.146439	276.91095
225.075867	185.780609
225.161255	496.588135
227.178497	139.009171
229.157272	901.71814
229.194412	365.667511
231.136185	305.521912
233.153152	178.507278
241.15741	180.414597
243.174088	546.122864
243.209183	195.748871
247.171234	272.575195
251.091507	256.291412
253.105728	366.040344
255.102325	156.97966
255.21019	737.115662
259.130585	213.21994
259.16983	232.158707
260.176514	454.690552
265.106812	409.546753
269.190247	189.026276
271.132751	222.301331
277.105194	772.686584
279.122772	575.98822
279.209686	303.914307
281.227386	940.12677
283.241028	2532.636475
285.111084	135.099884
289.105713	235.637451
291.121704	9013.342773
293.138214	1091.335327
295.240692	154.529022
297.147369	179.850677
303.122101	3814.412842
305.138367	7980.59082
307.154846	662.513
307.240723	833.689941
317.138062	10446.736328
319.15506	3176.197021
321.170288	464.888184
323.235565	666.952698
325.250793	2465.142334
331.153412	2156.433838
333.168945	1656.32312
341.247314	2253.381836
343.151733	540.080017
345.169434	3294.041748
347.184479	1031.508789
357.169647	5014.655762
359.184296	2950.485107
371.185303	4974.241699
373.202362	752.318909
385.20047	6743.919434
386.208221	244.908554
387.218506	699.956543
397.198822	302.816986
399.216522	444.560608
411.216797	840.121582
425.23175	430.623993
439.248962	358.090942
449.269806	495.075226
467.239868	244.24614
467.278961	93122.125
485.29187	1225.665894
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431429
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431429
SCANS=4660
21.385695	26.0
25.954012	30.0
36.419895	28.0
37.351082	26.0
43.110519	24.0
51.409496	29.0
56.052311	21.0
60.976681	21.0
61.61784	21.0
71.006004	28.0
71.154907	21.0
71.657654	33.0
73.518761	23.0
81.783394	25.0
82.073639	33.0
83.049042	100.0
93.068581	77.0
93.071434	131.0
96.088165	160.0
97.064278	161.0
105.828621	26.0
111.139206	23.0
118.776077	25.0
122.332558	29.0
131.389359	29.0
132.889893	28.0
146.68721	29.0
170.494781	26.0
176.059937	21.0
183.009567	30.0
192.212234	21.0
194.669983	27.0
202.976654	27.0
205.935104	39.0
208.41185	21.0
223.168854	25.0
232.850937	24.0
274.339081	35.0
281.76062	23.0
283.570435	27.0
314.402435	22.0
319.325378	22.0
324.835846	26.0
343.072235	23.0
345.479614	26.0
351.641327	28.0
361.450134	30.0
372.514648	35.0
376.334961	42.0
381.966003	39.0
387.211609	25.0
391.24881	21.0
403.62677	42.0
409.583466	25.0
414.930328	22.0
415.276093	24.0
425.09317	22.0
433.743805	23.0
501.943542	21.0
519.69812	40.0
529.460449	33.0
576.190796	29.0
584.400208	27.0
626.456848	21.0
654.234131	25.0
669.979736	25.0
712.873535	25.0
721.458252	24.0
750.191101	23.0
787.627014	21.0
828.281372	29.0
837.94989	23.0
839.916016	30.0
890.502136	21.0
938.724182	27.0
940.342163	21.0
1037.088013	21.0
1069.231567	31.0
1107.539062	24.0
1209.619751	20.0
1233.434204	21.0
1243.500244	31.0
1287.651611	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431431
PEPMASS=173.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC/C=C(OC)\C(OC)=C\O
INCHI=InChI=1S/C8H12O4/c1-11-7(4-3-5-9)8(6-10)12-2/h4-6,10H,3H2,1-2H3/b7-4+,8-6-
INCHIAUX=RQJZUUPDEMMVDL-MTCKZIEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431431
SCANS=4662
39.024399	122.777451
43.018421	393.995178
45.033619	137.664719
55.0546	2068.216553
55.059349	168.818756
59.050095	270.419342
69.034813	99.599121
83.049095	3189.437988
86.095329	78.489311
87.04467	180.571899
89.023476	201.3965
90.903473	87.733238
99.04351	143.888733
101.059433	1605.912231
111.043999	1283.957275
113.05925	279.757874
129.10466	255.881424
137.058334	67.021378
155.07106	570.175415
173.080124	257.23703
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431432
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431432
SCANS=4663
28.968784	88.0
50.014816	75.0
51.023945	566.0
51.442749	29.0
53.040138	126.0
55.019245	40.0
66.049805	56.0
67.041405	83.0
67.14566	29.0
75.02037	106.0
77.039345	1672.0
77.267433	30.0
78.03167	119.0
79.029305	81.0
79.040886	226.0
79.043205	134.0
80.05162	196.390244
90.242409	21.0
94.042	67.0
95.049553	569.0
97.725739	21.0
107.040947	33.0
107.060585	1058.391968
107.072594	81.0
123.088272	137.827866
123.092064	752.172119
124.048576	81.0
183.927704	32.0
190.314163	21.0
207.543869	26.0
252.287766	28.0
254.785736	43.0
277.346069	30.0
293.180847	27.0
312.524506	21.0
452.260681	21.0
508.430145	37.0
535.674255	33.0
595.175659	43.0
609.893433	25.0
629.213379	23.0
636.94397	27.0
693.382568	29.0
728.468994	25.0
733.176819	33.0
842.502991	30.0
857.955078	24.0
900.606079	22.0
906.273438	23.0
927.217773	28.0
1039.58374	21.0
1098.834961	23.0
1193.384766	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431433
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431433
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431433
SCANS=4664
39.023788	2261.009766
39.028629	70.041328
41.039173	966.84314
50.01545	685.279602
51.023277	2915.930908
51.993866	89.65271
52.039993	64.053673
55.018238	1212.466309
65.038734	7069.960449
67.054192	2251.907959
68.026047	238.697784
77.038696	35554.804688
79.018158	787.032959
79.055397	89.73967
80.025826	1978.671753
81.034378	379.482452
93.03363	2678.973389
95.049057	33149.585938
95.08519	65.793343
95.763512	34.041332
96.018463	315.040771
97.028366	7402.910156
105.033234	529.478516
105.044006	190.379578
105.069221	135.008041
107.01252	1210.843994
110.034813	433.862579
121.02755	59.958668
121.03772	303.237427
123.044144	7663.862305
123.080528	138.727325
125.02317	8201.46582
125.036034	65.524963
137.046387	54.549652
139.038177	373.053131
140.046585	12150.220703
142.079697	123.309708
153.069199	71.834671
155.070282	313.177673
167.084793	194.016098
168.070114	55.739666
183.110687	106.495979
183.118088	214.313217
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431435
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431435
SCANS=4666
41.039524	134.456329
43.019108	101.468307
55.018219	406.271515
55.055683	188.252274
65.038269	191.294113
67.055115	415.418701
71.048599	334.956116
71.952744	89.08078
77.038147	1177.796631
79.053833	1568.41748
81.069656	2235.984619
85.064972	502.898193
89.036743	159.820694
91.053963	1788.92749
93.069504	1276.603882
95.085388	711.610596
101.036568	64.000572
103.053772	653.539246
105.069626	3865.085449
105.075119	113.289658
107.049126	2311.32666
107.085236	1293.172852
109.101143	326.820038
111.079971	141.314148
115.053909	1544.839111
117.07032	194.87001
121.064713	614.370605
121.101295	168.625015
127.054413	932.576233
128.061874	983.089905
129.066696	60.878265
129.074921	59.320156
131.049225	926.519836
131.085281	1393.237427
133.064499	16756.351562
133.101852	143.776352
135.079544	28.338423
141.06929	2271.456543
141.099564	36.679192
143.087097	115.02932
144.057007	2689.195557
145.101227	43.781597
147.081421	575.851685
151.111542	254.009506
152.062805	174.063217
153.070419	319.516205
155.08371	239.506744
157.064667	13259.553711
157.099319	91.160095
159.080231	14375.09375
159.091034	93.281235
159.101089	59.457993
159.116394	47.331127
160.445328	17.156305
165.069702	521.826904
167.085464	346.692291
169.064972	143.403259
169.075455	311.790009
169.10051	148.790344
171.080292	1328.348755
172.088837	155.07605
173.047424	28.912313
173.096115	986.402283
177.069351	79.753914
178.080093	102.669304
179.085144	1214.751221
181.065903	356.065857
182.071777	810.897827
183.079361	1749.348877
183.094437	42.214012
185.095901	936.719666
185.130798	39.522659
187.109772	133.520935
195.079315	182.438232
197.095078	4406.421875
198.116577	70.619438
201.127533	966.187927
209.057663	77.641975
209.095871	207.842453
211.112015	1622.222412
212.120056	180.045425
213.126923	3069.040771
223.110916	84.014435
225.128082	371.375702
226.120224	75.293205
227.146255	34.532887
238.135696	81.24276
251.143082	29.265556
253.158035	7382.273438
271.153046	53.292496
271.169769	686.360107
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431436
PEPMASS=111.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CC=C1O
INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431436
SCANS=4667
20.838066	21.0
38.696827	21.0
50.015053	129.0
51.022614	199.0
51.024323	124.0
51.136784	22.0
52.018982	106.0
54.344364	21.0
56.176479	28.0
67.040596	72.0
73.677887	23.0
79.040855	436.0
79.042831	557.0
107.370926	21.0
113.89904	24.0
129.707382	25.0
132.869415	31.0
144.501389	27.0
147.888229	33.0
164.858063	23.0
188.424164	23.0
211.498459	28.0
222.531082	23.0
238.458008	21.0
262.701965	24.0
296.404633	21.0
322.101257	36.0
348.462494	23.0
371.044067	25.0
392.215454	26.0
418.822388	21.0
467.829498	26.0
493.889954	31.0
523.650818	28.0
534.679077	32.0
565.319519	29.0
570.087097	48.0
575.068665	23.0
585.569519	28.0
647.47052	22.0
807.46875	21.0
929.222839	31.0
1032.974121	32.0
1079.39917	26.0
1240.346558	23.0
1256.872192	21.0
1256.956177	34.0
1267.967651	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431437
PEPMASS=195.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431437
SCANS=4668
31.01091	33.0
35.125809	35.0
37.091644	21.0
46.991718	21.0
59.206116	25.0
61.747253	29.0
74.284683	21.0
116.041367	29.0
287.66745	21.0
308.518677	26.0
313.519562	31.0
399.25	25.0
569.611389	21.0
570.959106	26.0
576.700134	22.0
589.096619	21.0
704.00769	22.0
737.005005	22.0
770.91687	23.0
798.293274	23.0
982.153992	21.0
1007.472778	21.0
1050.166016	21.0
1143.679443	23.0
1164.794189	47.0
1222.308594	23.0
1255.658813	21.0
1285.029419	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431438
PEPMASS=342.257
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7b [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](C[C@]2([H])C1)O
INCHI=InChI=1S/C23H38O4/c1-13(10-20(26)27)16-4-5-17-21-18(7-9-23(16,17)3)22(2)8-6-15(24)11-14(22)12-19(21)25/h13-19,21,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16-,17+,18+,19+,21+,22+,23-/m1/s1
INCHIAUX=QYYDXDSPYPOWRO-JHMCBHKWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431438
SCANS=4669
41.040272	71.0
43.018581	85.0
43.055473	66.0
53.037987	75.0
65.03775	79.0
67.053802	77.329865
67.055687	156.670135
71.049248	99.0
71.087509	75.0
77.036911	68.0
79.056152	125.0
81.068481	1006.790955
83.085144	310.0
85.06459	140.0
91.055618	487.441742
93.069557	911.49707
95.085121	1561.228638
97.10347	70.0
99.081314	94.0
102.047592	81.0
105.06945	1306.037231
105.081886	124.0
106.372353	74.0
107.084824	1363.293579
109.099907	642.06012
109.103149	260.21344
111.081665	137.0
117.068405	431.434784
119.08625	969.964905
121.100471	1703.0
123.07991	218.571426
123.115921	185.0
130.093109	86.0
130.350937	81.0
131.08577	293.0
133.093567	118.0
133.101578	1094.0
135.116394	1091.755737
137.09581	90.0
143.087677	219.406784
145.092667	88.0
145.100662	550.42749
147.079437	88.0
147.116547	1558.544556
147.123703	68.0
149.088135	113.0
149.095978	167.0
149.132431	830.0
149.139954	80.0
155.085403	96.0
155.106293	159.0
158.110397	70.0
159.114517	323.0
159.119186	81.0
161.098221	75.0
161.132095	1058.085449
161.143311	81.0
163.11116	154.0
163.148254	514.61615
166.075226	83.0
167.106293	505.186249
170.110306	191.0
171.116653	318.777771
173.133133	799.712585
175.111267	188.0
175.148254	797.866394
177.162872	376.0
179.10553	734.703247
181.120773	500.493347
183.113708	149.0
185.13475	203.0
187.147476	640.0
189.163177	482.0
189.175247	132.0
191.107193	125.0
193.121002	527.147034
195.138336	69.0
197.132065	188.0
201.12677	81.0
201.162918	1308.136841
203.138351	114.0
203.144821	108.0
203.176315	130.0
207.138809	575.360657
209.150574	125.0
211.143112	113.0
213.161896	211.0
215.143005	347.155182
215.178787	1119.0
215.18634	71.0
217.157013	205.0
219.13826	98.0
221.152878	345.0
227.184158	73.0
228.341156	92.0
229.151993	175.250244
229.157623	376.749756
229.195786	242.0
232.145355	67.0
233.143753	189.738403
233.151443	922.080627
233.16272	85.0
235.166763	420.0
241.193512	272.0
243.169785	221.087219
243.176651	135.912781
245.187439	68.0
247.16777	287.0
249.186722	145.0
255.208008	119.0
256.218079	112.0
259.170135	71.0
261.183777	842.748413
265.19342	135.0
267.209137	136.0
275.200562	97.0
281.223053	234.5
283.23172	197.047897
283.242828	1208.692261
287.199066	84.0
297.256317	70.0
307.234894	73.0
307.23822	67.0
307.240967	153.137833
307.250824	102.778351
325.250427	649.146667
343.261322	3601.562988
343.328156	50.0
344.273987	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431444
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431444
SCANS=4675
39.024292	308.766052
41.038822	154.476837
44.050289	500.112915
51.022964	163.009109
53.039288	967.482727
54.034828	94.969299
55.054241	1016.555481
56.049801	609.071045
65.037964	577.759033
66.047028	254.607697
67.041267	538.187561
67.054459	1796.145874
68.049271	1100.518677
70.064903	646.912598
77.038918	2542.201172
79.054222	9712.820312
80.04969	2550.352051
80.060913	126.80661
81.069962	12174.466797
82.065071	3832.780762
82.077957	102.143837
84.080444	791.531067
91.053932	1981.619629
92.050636	187.755737
93.05629	550.356628
93.069557	1052.012939
94.065155	1788.067749
95.085373	1035.147339
96.080933	1513.573608
101.038811	194.803772
103.053757	305.919647
105.069702	986.77179
106.065277	651.917908
107.085526	864.389771
108.080612	2806.633301
109.087593	177.776352
109.100952	238.086212
110.095894	2105.543457
115.053886	1741.413818
116.049843	221.338196
117.056366	228.127213
117.069283	356.436493
118.064987	335.374359
119.073448	209.755951
120.080574	603.74231
121.064743	118.643181
122.096741	1486.460693
123.091751	114.946846
124.111168	922.448486
127.053291	120.358833
128.049316	2909.336182
128.064133	102.950043
129.069702	307.929688
130.064987	11073.961914
131.063232	122.012787
131.074661	123.580971
132.081085	865.394287
134.093994	105.283379
134.096802	2911.414795
135.043121	115.081161
135.103409	392.292267
136.108902	534.378845
136.112198	1368.334961
137.123169	119.492867
138.127472	515.753174
140.047943	149.800293
142.065155	8376.03418
146.059448	225.775742
146.094147	150.50882
148.111115	270.993927
152.105377	186.005051
154.064987	4754.993652
156.043396	843.248047
156.080246	6520.812012
158.059174	1208.264526
160.074905	120.577942
166.064636	1734.545776
166.122482	1523.750488
167.072433	4164.859863
168.064255	111.087585
168.070877	174.639786
168.080307	7153.114258
169.075684	1606.947021
170.057678	367.385284
170.096146	681.350281
171.067932	215.464264
172.075806	1738.3125
179.071289	302.095947
180.080841	2953.554443
181.075684	1061.276733
182.097031	940.396606
183.067673	244.106155
183.090469	800.779175
184.075211	2034.90918
191.072632	217.171585
192.080978	639.053772
194.096436	1918.764526
195.092468	697.532959
195.105988	168.600754
196.075516	286.247345
196.111542	1856.903442
197.118484	101.76223
198.1082	123.952881
199.0858	238.456848
204.078964	742.105164
206.09639	1314.007935
207.091385	217.683441
208.111359	683.725525
209.106766	695.75647
209.117691	225.228653
210.094116	130.068298
210.128342	334.852814
212.106918	113.331734
214.12178	350.337341
217.088913	325.335907
218.088669	128.740753
218.096252	887.346741
219.088821	182.954605
220.110123	808.715027
221.105774	1148.789673
222.127319	676.537842
223.121002	1352.086548
224.107086	104.333344
224.143066	221.657944
230.096725	248.690887
232.112091	781.447632
233.108215	135.847473
234.127411	2225.05127
235.136047	107.228065
236.14119	737.719727
245.118973	120.912376
246.127823	594.378845
248.129059	260.475037
248.142166	1278.319336
249.131317	103.890656
250.158829	218.584427
252.138748	528.051697
253.14183	114.715195
260.140228	114.426865
265.171265	99.343521
266.155029	438.574249
266.173157	98.412193
267.158051	164.520615
267.184906	641.977539
275.151642	124.249275
277.139252	148.253754
277.169983	20873.722656
295.180511	115941.273438
295.201752	2733.911133
295.655243	472.587708
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431445
PEPMASS=669.46
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O4/c1-5-27-25-45-21-18-28(27)22-38(45)41(32-17-20-44-37-9-7-6-8-31(32)37)49-40(48)15-10-26(2)34-13-14-35-33-12-11-29-23-30(46)16-19-42(29,3)36(33)24-39(47)43(34,35)4/h5-9,17,20,26-30,33-36,38-39,41,46-47H,1,10-16,18-19,21-25H2,2-4H3/t26-,27+,28+,29-,30-,33+,34-,35+,36+,38+,39-,41+,42+,43-/m1/s1
INCHIAUX=QSFXBCQZDDEYLK-IRLQSIMNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431445
SCANS=4676
24.058403	14.340993
167.735275	42.548233
234.008438	65.271889
235.022232	35.94001
277.124908	1297.638062
279.198669	20.414425
295.152985	289.5354
415.302795	13.682428
415.469604	13.508107
442.335571	86.506386
651.431885	67.766098
651.447266	301.325165
651.459961	78.23233
668.423828	38.753414
669.459839	8219.654297
669.49292	70.394234
670.43457	54.38372
670.602478	21.988214
670.925415	17.518494
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431448
PEPMASS=557.349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431448
SCANS=4680
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154.651932	6770.302246
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158.723114	4572.341797
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162.740479	2819.146484
162.777527	2051.466797
166.720398	1560.391846
168.747299	615.116089
168.762558	474.174133
170.786804	1283.378784
172.774933	177.695251
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174.80278	1259.611938
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188.915802	2012.686768
190.902206	1851.160767
194.888458	362.675476
196.914047	913.714661
198.937836	2160.370361
200.95871	7578.341797
202.944473	889.518677
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217.03894	831.907593
225.028595	1861.969116
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229.032379	1392.236328
229.070206	2690.816162
231.053513	1320.321289
237.055634	176.41095
239.076859	1353.237427
241.094543	2717.691406
243.077209	1883.668701
243.114227	2362.242432
245.099579	832.726501
251.098206	1221.781616
255.136124	697.856995
265.047058	1202.067749
265.135681	2168.691162
269.134857	306.599548
279.080475	735.916687
279.169403	1274.090332
281.186615	820.389221
283.171906	173.435959
293.10968	505.705811
295.214081	1148.858521
297.234192	716.066772
305.122101	378.282318
311.224457	172.525986
311.259155	1065.64563
321.250183	24864.261719
335.237946	777.992493
337.251984	282.864929
339.269562	38979.566406
345.17276	808.665894
357.288391	574.753235
359.191467	1329.444458
371.192902	781.98877
373.208008	916.998657
387.23053	1279.756348
399.232208	578.510071
411.228912	1791.376099
411.252167	213.184692
413.245148	1517.336548
425.24527	4668.29541
427.259766	2203.474365
439.259338	1588.666992
441.279266	199.510559
465.277161	282.579651
503.32019	1318.583374
521.296814	172.870712
521.330811	88388.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431451
PEPMASS=569.405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=OIBGFCISDQCCST-WUMPEDCKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431451
SCANS=4683
194.895706	176.68634
339.270874	375.725464
383.303741	276.185425
401.318359	148.967484
533.386536	386.665802
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431453
PEPMASS=518.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-9-26(36)39-15-24(34)28(38)27(37)23(33)14-31)20-7-8-21-19-6-5-17-12-18(32)10-11-29(17,2)22(19)13-25(35)30(20,21)3/h16-22,24-25,27-28,31-32,34-35,37-38H,4-15H2,1-3H3/t16-,17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30-/m1/s1
INCHIAUX=DOJFXAGOVCXVRI-RZEDACAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431453
SCANS=4685
77.796127	68.065392
92.043297	118.080139
93.064583	47.069714
96.060242	83.203796
98.105629	56.501534
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106.249229	54.54512
108.289085	97.465866
120.415688	93.768082
126.41021	168.583664
134.558105	148.629181
142.588058	69.97477
144.566559	106.818962
148.675659	205.144318
162.780106	100.894707
172.813782	85.045128
198.939423	74.976845
200.960709	150.522034
212.993439	105.708443
215.01947	240.4207
217.04158	76.146706
225.028122	146.708282
227.050995	66.956421
227.058304	38.928814
229.070786	159.937576
241.095963	62.955826
243.077789	83.745667
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261.120361	67.95784
311.261414	95.825439
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337.251251	146.48436
339.268097	1478.512329
355.272614	62.693554
357.2854	740.073181
358.294189	44.73896
465.310608	61.21452
483.320435	68.381378
501.327667	656.579468
519.337463	193.48349
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431457
PEPMASS=557.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=HFQJPGZYIKKHKX-LDULDDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431457
SCANS=4689
67.570328	69.907883
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108.287422	72.559311
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124.448929	101.76342
128.444763	523.75708
129.457123	92.788979
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144.616928	223.289597
146.594101	819.05188
146.646515	336.863495
148.638367	157.795883
148.673615	427.98822
150.668091	239.762756
154.666428	57.006626
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162.777023	157.218033
164.715042	1026.140747
164.768738	69.190857
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174.839203	271.96701
176.825958	108.427437
180.840729	171.574341
182.813248	611.887207
182.842316	108.664009
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186.894119	132.328018
188.879593	193.747711
188.914551	456.522888
190.902847	63.085487
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204.967896	165.552017
210.975418	843.259827
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213.002548	95.308807
214.980286	135.092789
215.017471	637.815796
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219.024445	207.443054
225.029556	398.994415
227.051834	386.62619
229.0327	758.078796
229.063202	77.99337
229.070786	296.498688
231.051147	192.268692
239.076157	606.696899
241.094894	150.361832
243.077682	213.700882
245.098007	137.591782
251.095825	48.907887
257.118805	426.601624
257.153442	99.947647
261.120392	104.276344
265.135132	211.968811
267.151489	73.651924
269.137299	72.546059
275.156433	106.905655
279.169647	79.841614
297.19693	886.157471
297.231476	165.874756
311.258423	139.171646
321.249847	5467.158691
339.26944	13573.169922
339.303864	68.368454
339.32785	63.09874
357.286377	5052.15332
358.30426	84.249832
371.21991	57.460571
391.180511	70.00663
409.274933	87.421471
425.261169	51.631542
439.277802	64.927765
465.224365	75.966866
485.333069	1725.603271
485.365295	42.440689
503.343079	5208.86377
521.351074	5595.466797
539.359009	730.953369
557.356201	78.394966
557.372742	105.796555
558.161682	64.986748
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431459
PEPMASS=518.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=VKFHKFDUNUKMHX-RZEDACAQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431459
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160.750107	632.211792
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162.776535	301.637421
172.812073	211.522644
174.802444	72.653366
174.837723	664.228149
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227.049118	374.183868
227.060822	69.608322
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241.062164	113.086662
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243.076736	332.076996
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249.099274	76.175026
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285.18512	138.773849
295.21344	86.563286
301.197876	66.370865
309.243622	161.750244
311.261536	227.860092
319.234558	667.188721
321.249695	3983.080322
337.251495	4892.578125
339.252014	122.648232
339.268707	9505.841797
339.286133	91.575714
355.268616	1170.842773
357.285309	7142.353027
375.30188	53.12999
381.292999	69.455688
383.240662	76.86422
391.226868	80.802452
393.240082	98.544182
401.248627	52.391678
405.236694	535.509705
405.292236	165.211517
407.257477	168.571625
419.256805	146.473206
423.30246	556.963745
447.301483	80.998291
465.309662	715.304443
483.316895	2391.80835
501.299286	151.649948
501.32782	41254.046875
501.360992	35.0
502.357758	45.478336
519.335876	9501.481445
537.34314	511.071564
572.375183	313.074677
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431462
PEPMASS=566.378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 12b_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=PMONHLNCBIYGRX-RCMZPXRQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431462
SCANS=4695
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105.918816	23.0
108.134583	23.0
114.131393	24.0
123.054832	28.0
124.448906	49.0
129.836304	38.0
140.432861	23.0
144.010239	28.0
145.886658	29.0
147.842499	30.0
158.722641	36.0
165.057068	27.0
170.051041	23.0
176.824188	29.0
191.496094	23.0
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207.558899	28.0
209.771439	25.0
215.02272	90.0
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230.467239	29.0
238.782394	35.0
265.130402	72.0
271.771057	25.0
297.171021	37.0
298.901459	28.0
311.582336	23.0
321.251038	214.0
334.588135	29.0
339.264771	126.296181
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418.140533	27.0
435.259003	34.0
439.472198	28.0
446.476044	25.0
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459.299652	62.0
471.297516	57.0
482.5112	31.0
496.482239	43.0
496.664703	35.0
506.035004	25.0
507.351898	84.0
507.727509	23.0
532.483765	31.0
532.499756	27.0
537.604614	42.0
551.454163	32.0
553.244141	27.0
566.484558	48.0
567.384033	202.0
567.438293	62.0
567.567566	51.0
568.418762	29.0
578.692017	29.0
600.138428	35.0
625.592957	29.0
627.988953	25.0
690.046692	23.0
698.240845	25.0
699.787842	23.0
720.955566	26.0
756.225891	26.0
768.992554	35.0
772.86676	32.0
800.61908	23.0
837.751953	29.0
839.75824	26.0
844.79303	41.0
952.361328	32.0
1021.051941	26.0
1047.287354	31.0
1065.406372	24.0
1086.638184	35.0
1088.209595	23.0
1102.70874	27.0
1182.831177	24.0
1218.614746	31.0
1259.470703	25.0
1280.145996	28.0
1283.31311	29.0
1291.334717	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431465
PEPMASS=475.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H46O5/c1-7-27(3,4)34-23(31)11-8-17(2)19-9-10-20-24-21(13-15-28(19,20)5)29(6)14-12-18(30)16-22(29)25(32)26(24)33/h7,17-22,24-25,30,32H,1,8-16H2,2-6H3/t17-,18-,19-,20+,21+,22+,24+,25-,28-,29-/m1/s1
INCHIAUX=IPDNEDIZICYLLD-OPSSGPDUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431465
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431465
SCANS=4698
28.510614	28.0
31.446999	27.0
46.773148	27.0
49.762928	23.0
52.854649	33.0
69.06971	102.0
76.077019	56.0
103.506111	27.0
105.068832	69.0
110.117989	21.0
115.073875	92.0
127.147575	79.0
131.08374	88.0
140.930649	22.0
141.084137	66.0
143.083481	52.0
147.076523	101.0
147.116013	89.0
149.134613	71.0
168.105347	23.0
170.756165	21.0
171.116074	92.0
172.086761	62.0
173.126404	81.0
177.090347	63.0
185.138092	65.0
189.087234	27.0
190.938339	24.0
192.055237	50.0
194.117325	32.0
199.260803	27.0
207.105682	37.0
208.125061	53.0
227.126236	79.0
232.117065	91.0
232.216293	98.0
233.131378	79.0
233.138916	43.0
243.177612	54.0
253.107559	32.0
254.155685	82.0
255.177612	46.0
262.24939	23.0
275.689178	24.0
276.18692	107.0
283.195465	81.0
286.185486	54.0
289.144196	69.0
292.200775	81.0
297.192413	50.0
298.27182	32.0
307.244049	88.446426
313.225403	46.0
315.21579	71.0
317.180817	48.0
323.297058	53.0
332.25708	21.0
334.252808	42.0
335.239746	64.314285
343.254425	70.0
343.267212	172.0
351.237488	39.0
353.251129	293.448273
355.270844	25.0
361.237457	75.0
365.212646	89.0
365.256012	99.0
371.261993	181.0
372.271973	56.0
382.165497	52.0
389.267212	62.0
389.2789	140.0
390.239197	45.0
399.800629	24.0
407.276611	84.0
407.28656	58.0
411.262604	29.0
413.239838	37.0
413.452454	25.0
422.294281	69.0
425.855988	31.0
429.183258	52.0
430.304077	33.0
443.267517	111.0
458.242065	56.0
473.656464	23.0
474.318054	39.0
474.342499	90.781693
475.207947	164.761627
475.261536	92.0
475.276245	99.0
475.290131	224.0
475.315613	67.0
475.346161	142.740005
475.376251	108.0
475.395203	77.0
478.15274	27.0
527.680176	24.0
555.916443	22.0
578.551758	21.0
667.084656	25.0
737.625183	29.0
749.363037	25.0
1027.670898	23.0
1133.408691	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431467
PEPMASS=611.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)20-23-44-34(41)17-14-28(5)30-15-16-31-35-32(19-22-38(30,31)6)39(7)21-18-29(40)24-33(39)36(42)37(35)43/h10,12,20,28-33,35-36,40,42H,8-9,11,13-19,21-24H2,1-7H3/t28-,29-,30-,31+,32+,33+,35+,36-,38-,39-/m1/s1
INCHIAUX=ATBKMIWPYPGOGR-DYTBKNDRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431467
SCANS=4700
33.938995	14.561785
81.068802	97.989601
91.055031	61.14156
93.069412	141.902451
95.085838	347.858734
107.084511	294.213837
109.100677	632.318115
111.115616	124.967819
121.099648	610.115295
123.114944	656.110291
133.099747	55.980316
135.115753	660.494446
137.130814	210.132874
147.115051	120.851227
149.131195	2377.196777
149.142654	67.498573
163.148483	132.17131
171.115448	40.029415
175.112152	32.311607
193.123657	65.702469
197.128326	55.623089
205.195129	3698.78125
207.137589	50.559769
210.133057	28.109594
211.148239	89.701324
222.222687	239.522583
225.168655	63.110508
229.160309	40.406399
233.155136	31.33197
235.170242	144.561279
239.142487	38.713558
239.181595	43.92408
243.174591	74.629982
287.206238	15.948621
305.227844	36.19545
317.231537	106.820984
325.221497	34.191288
325.257965	136.133118
335.240875	716.159668
343.266144	592.22583
352.557404	30.094431
353.251038	2999.373291
354.256317	145.690063
371.224518	37.904907
371.235443	51.943523
371.261169	2673.771484
389.272186	3972.369873
389.297394	72.260719
407.264313	104.153648
407.282532	4069.757812
424.306641	86.257736
611.4646	69.566216
628.458069	55.008751
628.485168	43.202065
629.301636	43.794685
629.315735	31.707958
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431470
PEPMASS=477.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O5/c1-16(2)18(4)34-24(31)10-7-17(3)20-8-9-21-25-22(12-14-28(20,21)5)29(6)13-11-19(30)15-23(29)26(32)27(25)33/h16-23,25-26,30,32H,7-15H2,1-6H3/t17-,18?,19-,20-,21+,22+,23+,25+,26-,28-,29-/m1/s1
INCHIAUX=CLAKWPZFIRNJEI-UGVAGDFOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431470
SCANS=4704
28.001345	116.0
67.053482	114.0
79.044357	122.0
81.069511	163.0
83.04924	98.0
91.054642	169.0
95.08374	196.0
99.046249	96.0
101.059746	247.0
105.070633	390.065582
107.085434	112.0
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117.068695	218.0
119.082863	119.0
121.064201	117.0
121.100449	147.0
123.078873	331.0
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123.116287	129.0
127.068596	98.0
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131.082886	296.082123
131.086853	133.917892
133.09993	155.0
135.115753	475.258606
142.075882	279.0
145.099594	602.5
147.115997	762.322266
149.130676	319.181824
155.08429	126.0
157.09053	98.0
157.101227	960.260193
159.11554	1616.664307
161.09729	152.0
161.131744	509.509369
163.109802	343.0
169.100937	178.279068
171.114258	344.0
171.928894	97.0
173.130997	401.603546
175.111557	426.167755
175.147156	101.0
175.156296	96.0
177.125534	857.475403
181.101959	137.0
181.119995	259.0
183.112976	206.0
183.116028	200.0
185.132187	230.513519
187.10675	138.0
187.1203	100.528984
187.150009	253.169815
189.12709	239.0
191.142685	199.633804
193.101349	57.0
195.13237	114.486504
195.138885	383.513489
197.132401	952.631897
199.147171	462.014343
201.126068	161.130432
201.165863	233.0
203.145782	194.0
203.178375	141.0
205.154984	113.0
205.195984	107.0
207.117035	104.0
207.138306	196.0
211.148544	739.833313
213.127701	104.0
213.163956	675.0
215.142365	673.573059
215.180801	105.0
217.159286	132.0
222.139648	69.0
223.151215	301.803284
225.163223	449.200012
227.142838	233.0
229.157578	132.0
229.163544	98.0
230.162842	153.0
233.156311	103.915581
235.172211	189.0
237.162125	111.0
237.192505	98.0
239.142776	192.0
239.150772	111.0
239.178711	222.0
241.160507	295.0
243.174454	197.0
245.191269	65.0
251.18042	140.0
251.203384	264.0
253.196136	350.887268
257.15686	141.0
259.173676	211.89209
261.190399	118.0
263.175598	149.145157
263.20462	486.587585
265.212616	285.0
265.224426	119.23333
267.17038	128.0
269.189514	71.0
271.170959	215.0
271.231537	62.0
273.189911	98.0
277.201752	98.0
277.218689	160.0
277.223755	233.0
281.193207	108.0
293.193481	163.0
293.230652	279.0
297.187317	97.0
299.203888	155.0
305.251068	145.0
307.209076	103.0
307.249695	463.518799
307.266144	102.0
307.587952	96.0
309.220917	133.0
311.204529	202.0
317.230347	839.038452
318.238495	157.0
319.261932	128.0
323.240997	132.0
325.257477	698.285706
333.282593	99.0
335.241699	5044.064941
341.249939	167.0
343.252594	138.0
343.265594	154.0
353.252075	7270.140137
354.262604	280.45929
367.266998	51.0
369.287292	57.0
371.260773	1359.018311
381.281097	176.0
389.272705	108.333336
399.295746	149.0
399.324921	215.347824
411.329834	286.985504
413.346863	856.610901
423.308472	126.0
423.328674	4463.743652
423.353302	79.0
441.338684	2815.150146
459.350067	1405.508911
477.32132	54.0
477.352661	137.0
477.453979	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431472
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431472
SCANS=4706
37.007797	142.392426
38.017769	105.405464
39.023136	902.320679
41.003384	60.21608
42.00964	97.959328
42.97971	30.02701
43.017941	15660.522461
50.015049	737.055298
51.023121	4859.692383
51.99511	112.581184
53.002064	608.356323
53.038357	1486.785278
53.997795	84.0
55.017284	489.704437
62.016533	40.743248
63.024014	516.246582
65.038521	1462.587402
67.017006	60.607883
68.996979	2911.46875
77.038536	29836.931641
79.017723	91.054024
79.054398	3852.281494
80.050301	60.675568
81.032059	478.846741
81.068726	105.702576
83.048904	523.278564
89.039314	389.217651
89.939117	72.769943
93.033478	1042.447876
98.016098	92.35144
106.041298	76.027008
107.00721	48.8783
107.048988	44981.960938
107.158516	46.026699
111.043518	2022.002808
123.055313	81.445511
134.037384	85.35144
134.992645	64.17572
135.043228	18680.425781
137.02417	90.229744
153.053726	7224.520996
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431474
PEPMASS=223.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(CCC=C(CC/C=C(C)\C)C)=CCO
INCHI=InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
INCHIAUX=CRDAMVZIKSXKFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431474
SCANS=4708
19.985048	21.0
21.587561	21.0
22.009529	29.0
23.201935	21.0
41.708752	26.0
45.720379	21.0
69.07135	46.0
70.073746	73.0
81.07106	244.964966
82.093491	29.0
84.604828	32.0
103.053902	104.0
107.047112	61.0
108.942909	22.0
121.100029	52.0
125.131905	65.0
126.394386	21.0
133.09993	95.0
135.391998	22.0
145.096909	29.0
173.741028	27.0
181.2798	23.0
215.882751	21.0
220.237823	21.0
223.171738	48.0
224.14566	59.0
224.244644	33.0
259.975769	24.0
270.742615	25.0
290.489685	20.0
312.656403	26.0
330.51123	22.0
332.156372	25.0
332.496307	30.0
343.205078	21.0
346.312134	29.0
400.886414	31.0
427.4823	21.0
430.220184	23.0
557.830322	32.0
588.619751	29.0
598.513855	63.0
620.433167	33.0
659.978394	25.0
698.962524	29.0
799.052368	21.0
801.969543	21.0
888.723145	31.0
938.657288	20.0
941.373779	29.0
945.292053	27.0
946.05365	39.0
958.775269	27.0
1018.553406	21.0
1040.301025	20.0
1127.106323	21.0
1176.852661	25.0
1231.832153	20.0
1239.965942	23.0
1240.796509	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431477
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-17(29)15-34-23(31)9-6-16(2)19-7-8-20-24-21(11-13-27(19,20)3)28(4)12-10-18(30)14-22(28)25(32)26(24)33/h16-22,24-25,29-30,32H,5-15H2,1-4H3/t16-,17?,18-,19-,20+,21+,22+,24+,25-,27-,28-/m1/s1
INCHIAUX=AIFYQCZTRHSMMT-IBSXVALGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431477
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431477
SCANS=4712
64.20565	94.0
73.027267	92.0
73.064232	269.0
80.056389	102.0
81.068886	179.0
85.064468	149.0
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105.070122	150.0
107.085793	441.0
109.063446	88.0
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113.059135	96.0
119.082489	114.0
119.085716	90.0
121.099632	549.0
121.758911	113.0
123.079277	170.0
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RYTXBFUFNOVAOB-WKGRRQNDSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431485
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305.22995	553.691528
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309.225739	1178.685303
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385.278107	56636.109375
403.28833	14250.46875
421.297546	464.036102
END IONS

BEGIN IONS
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387.261658	147.408127
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477.302856	113.875252
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431491
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=MUBHZBUOIAYKKF-JHXRVRDISA-N
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431497
PEPMASS=478.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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478.326324	356.081787
478.35434	139804.0
478.381073	778.844238
478.958771	641.066284
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431499
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431499
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431501
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017431501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431501
SCANS=4741
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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271.207642	88.282127
275.182098	246.768066
277.19989	106.417305
279.177795	164.617264
285.188293	180.058609
291.198944	95.628372
291.213623	185.643799
293.192963	1007.416504
293.229279	232.053589
297.258514	86.892548
305.225769	134.117722
307.245148	1571.103638
308.253113	100.920555
309.226807	118.015572
311.20108	111.034637
311.239044	162.155212
317.230194	1641.937378
318.23877	110.033142
323.241425	250.32016
325.221771	90.000832
325.256287	1290.093994
335.241058	7867.445312
341.250854	103.901222
343.26709	874.193176
353.251709	16189.467773
371.261658	6110.192871
372.268585	106.754196
389.2724	5416.935547
407.282776	620.656128
441.34021	417.343048
451.323853	1070.316528
459.350555	98.170586
469.332947	3262.28125
487.343384	16497.246094
505.352539	7902.647461
523.363281	1604.402344
524.357666	118.820969
524.37677	90.010712
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431505
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZTKFZFHXONYGAN-INPKDEAZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431505
SCANS=4746
489.327667	28.661602
490.333588	495.981964
534.403137	70.380913
535.391907	2721.498535
536.377136	51.697227
536.402954	70.470268
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431506
PEPMASS=428.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FQXCUGPBKDGBKQ-RTFLWSGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431506
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431506
SCANS=4747
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325.254669	109.0
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336.23645	71.0
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353.237457	52.0
353.251007	1308.928589
358.893524	27.0
369.19635	92.0
375.257233	39.0
387.253204	42.0
387.297852	55.0
399.290588	83.0
411.291351	224.0
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429.304016	1298.202637
430.244812	37.0
435.285706	29.0
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499.187714	27.0
532.373169	32.0
619.411316	27.0
694.012573	34.0
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1130.646973	29.0
1195.900757	28.0
1212.79834	26.0
1230.745239	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431508
PEPMASS=465.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=FQXCUGPBKDGBKQ-RTFLWSGESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431508
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431508
SCANS=4749
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107.085678	1288.408936
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119.084419	1840.761963
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123.078743	770.022156
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125.094986	730.184082
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151.110519	402.446228
155.084488	599.812317
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161.093872	536.563904
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163.110825	1787.822388
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399.292755	522.190369
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411.292511	11422.800781
429.302582	22779.955078
447.313019	5817.140137
465.318695	190.533478
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431512
PEPMASS=495.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DOHACEXVUICRTI-DQGRCIRTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431512
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431512
SCANS=4753
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221.13176	74.46801
227.14592	29.90321
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477.321655	1208.53064
495.329407	251.568542
495.340057	61.062691
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431514
PEPMASS=539.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LSWZBULLIVOFDR-GKPCFABCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431514
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1043.205566	26.0
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1173.646484	37.0
1278.142822	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431516
PEPMASS=583.383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431516
SCANS=4758
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183.113525	82.943214
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195.122925	1752.000122
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199.149261	124.567215
201.162811	227.944504
207.117081	187.379852
213.162598	244.335022
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223.147049	107.773499
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226.166092	58.282642
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229.158325	99.340714
233.152832	74.24543
235.146744	49.528713
237.161896	95.566574
237.17038	60.131859
241.157379	261.355011
243.178024	125.225388
245.155075	83.547646
249.154465	58.547001
249.162247	149.11293
253.162872	130.811066
255.17482	178.166794
267.176636	250.718307
269.193115	173.793076
275.179077	86.093361
275.187347	125.261787
279.173492	197.945145
279.208008	69.055084
285.187439	198.245422
291.213379	202.786697
293.18515	203.237518
297.262238	57.094643
303.199524	186.077637
305.224609	54.037857
307.209991	89.302216
307.245972	830.204041
309.226807	101.300926
317.230316	945.42865
325.255341	442.319031
327.238312	54.113571
335.239624	2452.011475
335.265625	50.339428
337.222839	79.264359
337.258942	131.113571
353.251068	3013.696533
353.277527	50.150787
355.274872	98.630188
369.283203	79.811356
371.261169	930.303528
379.268463	176.812637
397.2789	656.015991
415.260834	171.567856
415.286957	20481.013672
416.23938	31.207571
433.297516	31878.089844
435.37381	29.565929
459.3013	85.89502
460.315155	60.339428
477.321777	300.787872
529.35614	397.447388
530.367554	60.849213
547.362	2309.748779
565.345215	98.777985
565.373108	2663.365479
566.386536	272.113831
583.382751	2791.158447
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431519
PEPMASS=534.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=OMAUFXPNQZSYAH-OAADHNHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431519
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431519
SCANS=4762
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81.069267	240.88028
83.049644	771.809814
85.028893	1091.070068
85.064316	425.125824
87.04451	178.225616
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103.038338	303.495697
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107.084923	790.745972
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117.053261	227.301758
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125.094849	692.766296
129.053528	9312.549805
131.084366	824.46344
133.100861	521.093994
135.079651	228.416473
135.115784	422.521698
137.095413	258.548157
143.084167	519.00647
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147.064148	6115.679199
147.115494	1121.506104
149.132034	427.160675
151.109848	189.015762
155.084244	514.637451
157.099945	981.025269
159.115646	2190.0
161.09201	159.667587
161.130539	1106.012939
163.108047	415.373993
163.147873	170.839203
165.074753	5879.138184
169.100372	259.497314
171.11586	519.867554
173.094971	255.398911
173.131821	579.487061
175.110916	1287.918213
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177.125412	896.630554
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183.08815	286.266174
183.114349	225.121918
185.132782	535.847839
187.111923	253.652573
187.149094	225.627991
189.128464	520.118591
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193.122406	206.805984
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201.127289	249.99881
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203.108246	152.171432
203.14325	152.697754
207.119919	172.841858
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227.143692	615.758057
227.178787	179.224564
229.160126	876.507996
231.140213	152.040695
231.17424	378.862396
233.154785	275.585327
235.14801	311.832672
235.169189	186.55188
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239.143433	267.378601
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241.161346	730.74823
243.139557	241.259613
243.175446	513.078003
245.156723	489.883026
245.191391	209.719025
247.17276	158.137131
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253.195572	431.988068
255.177994	441.029419
257.15683	296.633789
257.192963	176.004913
259.170258	537.657959
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263.200592	161.466644
267.174774	284.63147
269.192169	834.589783
271.174225	173.748367
273.184753	164.675186
275.165558	181.360535
275.186005	195.31102
279.174774	365.138367
281.195679	225.724136
285.186401	496.06369
287.204498	212.659378
291.215179	198.928436
293.191376	1183.434448
293.227112	522.546753
297.188568	240.971725
307.245178	2977.786621
309.226868	223.72821
317.229553	2939.521484
323.239349	337.21524
325.255798	2423.678467
335.241364	12782.02832
341.253021	174.916306
343.266693	1719.160522
353.251862	24342.603516
371.261688	12552.635742
389.272369	20348.833984
407.282654	4757.337891
413.269257	163.458771
431.282074	438.097717
481.298187	584.040833
489.324493	156.454605
499.306152	4253.640137
507.333344	155.423019
517.315857	24870.320312
535.326599	35428.757812
553.337036	15091.476562
571.346497	6858.895508
572.345703	311.585663
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431520
PEPMASS=571.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=OMAUFXPNQZSYAH-OAADHNHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431520
SCANS=4763
69.034248	877.448303
81.034065	397.027161
81.069267	240.88028
83.049644	771.809814
85.028893	1091.070068
85.064316	425.125824
87.04451	178.225616
91.054939	228.462112
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95.085838	818.098633
99.043823	1107.992432
103.038338	303.495697
105.070465	369.394684
107.084923	790.745972
109.10025	405.965332
111.043625	3239.742188
117.053261	227.301758
119.085022	512.049622
121.100075	462.044647
123.078194	285.233826
125.094849	692.766296
129.053528	9312.549805
131.084366	824.46344
133.100861	521.093994
135.079651	228.416473
135.115784	422.521698
137.095413	258.548157
143.084167	519.00647
145.100677	1030.855347
147.064148	6115.679199
147.115494	1121.506104
149.132034	427.160675
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155.084244	514.637451
157.099945	981.025269
159.115646	2190.0
161.09201	159.667587
161.130539	1106.012939
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163.147873	170.839203
165.074753	5879.138184
169.100372	259.497314
171.11586	519.867554
173.094971	255.398911
173.131821	579.487061
175.110916	1287.918213
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279.174774	365.138367
281.195679	225.724136
285.186401	496.06369
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291.215179	198.928436
293.191376	1183.434448
293.227112	522.546753
297.188568	240.971725
307.245178	2977.786621
309.226868	223.72821
317.229553	2939.521484
323.239349	337.21524
325.255798	2423.678467
335.241364	12782.02832
341.253021	174.916306
343.266693	1719.160522
353.251862	24342.603516
371.261688	12552.635742
389.272369	20348.833984
407.282654	4757.337891
413.269257	163.458771
431.282074	438.097717
481.298187	584.040833
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499.306152	4253.640137
507.333344	155.423019
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535.326599	35428.757812
553.337036	15091.476562
571.346497	6858.895508
572.345703	311.585663
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431524
PEPMASS=531.295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1cc(=O)c(O)co1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ALGCUTDMYVXIHV-UTEBRIDGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431524
SCANS=4768
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117.068474	283.348083
119.083939	387.703156
121.064018	195.315796
121.100983	689.978027
123.079361	413.302917
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125.022591	4525.511719
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137.093353	113.407562
142.076706	204.528564
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173.1315	847.775208
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373.208557	174.741348
381.17746	277.144867
383.183899	195.271362
395.186737	397.054565
409.200378	158.60936
439.220551	112.664871
453.263977	141.942093
459.255219	232.1642
465.262878	363.410919
467.28009	1700.213379
477.265411	7865.62793
477.291565	115.883781
495.275116	15129.838867
513.285522	36403.421875
531.295044	8915.209961
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431525
PEPMASS=497.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O5/c1-19(9-12-26(33)36-18-20-7-5-4-6-8-20)22-10-11-23-27-24(14-16-30(22,23)2)31(3)15-13-21(32)17-25(31)28(34)29(27)35/h4-8,19,21-25,27-28,32,34H,9-18H2,1-3H3/t19-,21-,22-,23+,24+,25+,27+,28-,30-,31-/m1/s1
INCHIAUX=WOKPCZHXOMFGJO-AUTVYIAOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431525
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431525
SCANS=4770
32.211838	26.0
56.802162	20.0
58.757351	22.0
68.08432	48.0
80.707458	33.0
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101.097176	75.0
105.067818	117.0
110.907295	28.0
115.111694	201.0
117.560646	21.0
136.496384	33.0
157.100418	130.0
166.128296	26.0
173.151688	101.0
195.141464	87.0
209.306793	25.0
218.032272	20.0
231.194962	86.0
241.156937	85.0
243.139145	52.0
251.150711	37.0
283.177216	56.0
299.274658	58.0
306.8927	37.0
321.224701	78.0
322.788086	20.0
353.252228	73.0
369.244446	59.520409
369.903748	34.0
371.858978	25.0
384.154724	21.0
387.255066	65.0
391.774597	23.0
406.625763	21.0
422.933197	31.0
444.306732	61.0
454.015137	22.0
461.309174	75.0
469.854889	25.0
478.890869	33.0
483.021454	35.0
497.161621	71.0
497.283264	97.0
497.392639	37.0
510.618134	28.0
524.450928	22.0
625.163269	23.0
659.007874	27.0
663.618286	30.0
677.389099	21.0
737.36261	25.0
780.015076	31.0
825.682434	29.0
844.910278	29.0
873.79303	21.0
890.6922	22.0
906.18811	23.0
926.211426	21.0
972.698547	21.0
1015.765442	21.0
1064.665771	23.0
1066.33728	21.0
1128.6604	21.0
1129.041626	27.0
1134.781006	23.0
1192.443237	21.0
1218.908081	22.0
1234.44104	32.0
1234.711426	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431527
PEPMASS=532.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](C(=O)CO)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H48O10/c1-15(4-7-23(36)40-28(22(35)14-32)26(38)21(34)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(33)12-20(30)25(37)27(24)39/h15-21,24-26,28,31-34,37-38H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,24+,25-,26-,28-,29-,30-/m1/s1
INCHIAUX=WEHIVLIYJXYHDZ-WNYKVPQHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431527
SCANS=4772
81.032272	102.0
81.074913	79.0
85.065651	109.0
91.054718	73.0
93.070114	73.0
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103.039963	79.0
103.057991	98.0
105.070503	340.0
107.084976	67.0
109.026794	306.0
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116.058258	77.0
117.070221	77.0
121.098312	205.0
123.079895	99.0
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132.056	105.0
133.098892	185.0
133.103455	89.0
135.114853	247.0
145.099609	235.0
147.112534	121.0
149.130493	109.0
155.085052	240.0
157.101776	60.0
159.063095	107.0
159.11528	779.0
161.132767	366.0
163.109161	186.0
163.147064	181.0
165.126541	86.0
168.092682	111.0
169.108658	92.0
171.111053	101.0
173.130493	539.155579
175.112045	90.0
175.145096	116.0
177.130325	115.0
178.108246	118.0
181.096664	88.0
183.104538	84.0
185.131744	213.471832
187.146713	171.0
189.128082	81.0
191.089859	87.0
191.142761	83.0
193.100143	86.0
193.119202	147.0
193.154984	90.0
197.130035	231.530121
199.149597	214.0
199.154816	75.0
204.109253	36.0
204.144501	144.0
207.029175	67.0
209.130661	126.090912
211.147858	316.0
213.155685	133.0
213.163925	420.0
215.176025	167.0
217.157425	197.024902
219.117996	126.0
221.08078	88.0
223.152466	196.0
225.127808	98.0
227.179947	77.0
229.161133	164.0
231.172348	162.0
237.171432	88.0
239.181854	217.0
240.104065	88.0
241.16008	141.0
241.165817	133.0
243.173187	101.0
249.168945	72.0
251.178207	135.0
253.164276	102.0
253.195679	81.0
255.177811	70.0
257.161346	68.0
259.175446	77.384613
259.17749	88.0
261.165771	113.0
267.177277	161.0
273.168945	70.0
273.196655	104.0
275.178497	90.0
278.202759	173.0
279.166931	88.0
281.188477	109.0
283.243866	88.0
293.192596	81.0
295.109222	77.0
299.201477	98.0
305.228912	65.0
307.214508	96.0
307.245148	700.974426
315.219543	77.0
317.228882	786.0
317.240814	70.0
323.239349	85.0
325.257812	273.423065
335.243011	1911.33667
335.254242	92.0
337.16748	82.0
343.271149	183.0
353.252228	5318.491211
369.24295	158.0
371.261719	339.851562
377.199951	90.0
379.218506	76.0
389.270142	210.0
389.278534	143.0
393.233124	71.0
461.298584	100.0
479.278564	74.0
485.290741	144.0
487.306915	84.694443
497.286163	378.571442
497.299011	853.15387
515.300598	1578.523315
532.245972	54.0
533.309448	423.034027
534.38678	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431528
PEPMASS=532.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H48O10/c1-15(4-7-23(35)40-22(14-32)27(38)26(37)21(34)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(33)12-20(30)25(36)28(24)39/h15-20,22,24-27,31-33,36-38H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,22-,24+,25-,26-,27-,29-,30-/m1/s1
INCHIAUX=JPFATYRRBODPCE-SXKYXIMMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431528
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431528
SCANS=4773
23.586126	50.0
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102.054848	73.0
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127.037903	369.0
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139.07222	69.0
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159.116623	55.0
161.128021	54.0
161.133026	105.0
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175.109818	145.0
177.127457	214.888885
177.165359	55.0
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183.117905	78.0
185.130707	170.0
191.148544	71.0
193.122101	48.0
195.133377	75.0
195.138885	174.0
197.135666	61.0
205.1241	53.0
211.146774	81.0
213.158813	58.0
213.165848	184.468353
214.136642	85.0
222.088379	42.0
223.145416	73.0
225.1604	79.0
229.157135	200.0
232.171402	59.0
239.183044	52.0
240.187408	160.0
243.137833	64.0
245.103439	67.0
245.162155	56.0
247.145218	78.0
251.147812	92.0
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253.198853	87.0
255.181	71.0
257.151886	72.0
259.16687	55.0
269.044098	73.0
269.192993	88.0
271.171661	78.0
279.178528	60.0
280.182281	152.0
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293.19751	154.0
297.187592	73.0
305.227234	71.0
307.209381	52.0
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307.243286	280.993225
315.212585	58.0
317.228546	215.963165
317.246155	51.0
323.241302	108.0
325.260681	44.0
330.208466	57.0
335.240326	1198.93396
341.2323	67.0
353.250549	1821.485107
353.31189	98.0
353.911163	57.0
371.26004	337.0
372.220917	52.0
372.25708	63.0
377.249817	82.0
389.27005	386.0
392.085541	67.0
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405.306152	59.0
423.221771	45.0
437.272644	67.0
443.274719	52.0
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487.135376	56.0
487.309601	44.0
497.290344	376.700012
497.355713	65.0
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515.30011	163.339996
515.304688	162.22728
516.355469	71.0
533.074951	82.0
533.313477	723.468445
533.358704	1725.883911
534.353638	148.730408
819.601807	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431532
PEPMASS=571.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-23(35)40-22(14-32)27(38)26(37)21(34)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(33)12-20(30)25(36)28(24)39/h15-22,24-27,31-34,36-38H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22-,24+,25-,26-,27-,29-,30-/m1/s1
INCHIAUX=WGYMEBRBQICDPH-OAADHNHWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431532
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431532
SCANS=4778
83.048943	62.05526
95.086105	179.005539
99.044365	198.248611
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109.100327	106.629845
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147.116501	114.442017
149.093369	83.39225
151.110001	49.70166
156.148712	133.364624
157.099716	106.243126
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161.1306	75.099449
165.074738	918.137878
173.130539	83.508301
175.145401	79.955811
177.127533	175.254105
187.108353	48.25415
189.126129	62.72929
191.143738	80.972374
193.121323	89.674034
195.138199	167.491653
197.132111	180.292847
199.14653	127.933716
203.146225	75.226524
209.130737	269.243073
211.148087	50.469604
215.140106	120.049721
223.143188	88.773476
223.149857	56.546955
227.138672	97.558029
229.159561	95.541466
239.18338	88.939255
241.158981	189.436432
245.154297	74.750298
253.199615	39.497234
255.175537	62.29834
265.19574	81.975716
269.185516	112.547264
271.206726	99.59668
293.190643	124.1381
307.243927	337.511261
311.23999	69.779015
317.228882	336.066315
325.252441	270.292816
325.262787	258.646362
335.239258	1477.059082
343.26886	335.126953
353.251465	3780.537842
371.261597	2024.995361
371.28299	47.994465
372.269165	193.569046
389.234497	79.955811
389.273163	2603.745361
407.282318	831.708557
489.324951	81.441971
499.307739	746.201172
517.317627	2796.369873
517.339172	61.32597
535.328125	4027.099854
553.335632	1752.372803
570.34198	61.640869
571.348511	286.113983
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431534
PEPMASS=532.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H48O10/c1-15(4-7-23(35)40-22(14-32)27(38)26(37)21(34)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(33)12-20(30)25(36)28(24)39/h13,15-22,24-27,32-34,36-38H,4-12,14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21+,22-,24+,25-,26-,27+,29-,30-/m1/s1
INCHIAUX=YOCSPUWCPMRJNL-YXUDRLEQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431534
SCANS=4781
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157.09639	317.656525
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325.273102	97.0
335.23587	905.294312
335.244415	1572.705688
339.183228	200.0
343.267517	67.0
353.251465	3809.033936
371.255341	250.0
371.264099	314.0
379.222351	60.0
389.273193	183.0
394.235504	71.0
398.968872	65.0
416.286346	111.0
433.084167	71.0
461.273987	55.0
461.292206	106.40625
479.282135	87.0
485.460022	74.0
487.306091	128.0
487.308807	115.0
497.289978	941.451111
499.139526	94.0
515.302673	921.127869
515.315491	123.666664
516.296814	166.0
533.293518	92.0
533.308655	414.920013
533.343445	79.0
533.3703	66.0
566.45813	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431535
PEPMASS=532.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SRROERGTJXXLLO-BKMAWOKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431535
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431535
SCANS=4782
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323.23526	68.0
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335.242035	543.941406
337.14917	78.0
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351.241486	113.0
353.251343	1593.033813
353.267975	151.0
354.247192	70.0
371.26001	329.466675
377.199982	52.0
381.084534	53.0
389.253937	80.0
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403.203369	69.0
407.278961	108.0
428.135712	61.0
431.236176	67.0
461.259186	54.0
469.290894	52.0
479.282166	64.0
487.307404	91.0
497.2948	123.5
497.308716	68.0
514.335205	60.0
514.353088	91.0
515.290894	87.0
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533.318054	326.166656
533.334656	65.0
533.354797	285.364868
533.359314	211.166672
533.409851	54.0
789.049744	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431536
PEPMASS=513.881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H]([C@H](O)CO)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SRROERGTJXXLLO-BKMAWOKRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431536
SCANS=4783
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145.10083	362.256073
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157.099884	450.255402
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213.12767	99.766838
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237.160843	156.43573
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307.209229	155.140228
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311.241516	161.731842
317.214661	111.759361
317.229919	1580.679199
323.241608	131.972687
325.254852	248.413803
325.258331	943.47998
335.224884	103.077171
335.241821	6641.085449
341.250183	88.355103
343.262848	334.80127
343.268433	240.892502
351.236481	401.619354
353.251617	14268.40332
369.246796	713.215454
371.262177	6919.757324
387.258087	547.451355
389.271912	9369.345703
405.265442	120.846191
407.282532	8408.696289
443.278259	89.992577
461.270416	242.703903
467.280731	93.904221
479.276306	410.816376
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485.291809	149.190689
487.313324	93.144859
488.310638	108.875885
497.290283	3212.765381
515.300049	10892.0625
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533.311584	9900.701172
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551.320801	41175.671875
552.298096	141.440826
568.343933	387.742859
586.357117	4701.578613
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431540
PEPMASS=617.384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=OSZRRMMUVOORJP-SZRJZROJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431540
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431540
SCANS=4788
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572.282166	61.0
572.386047	34.0
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596.94104	26.0
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616.17395	41.0
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1278.456543	27.0
1286.441772	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431543
PEPMASS=499.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=AUSGARAVHMAGSQ-LTVNZGEFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431543
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431543
SCANS=4792
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123.07901	44.632248
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157.101379	438.038818
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211.148254	366.213898
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253.160172	174.176666
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435.295105	416.969177
445.27771	575.371704
463.285797	743.079956
481.293823	674.233643
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431545
PEPMASS=659.429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GCFYZHBECWTDNX-NKGIEIFBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431545
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431545
SCANS=4794
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470.301941	92.0
509.303558	48.0
539.359619	48.0
546.836975	44.0
553.360413	46.0
593.393005	65.0
595.413635	119.0
605.395264	453.0
605.406982	269.0
622.324463	50.0
623.366089	37.0
623.380859	81.0
623.405823	2537.463379
641.166748	56.0
641.419006	4250.666992
641.58905	35.0
641.809021	39.0
642.461609	35.0
645.609131	51.0
658.465942	65.0
659.430115	622.428223
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675.531128	65.0
676.400757	75.0
676.428955	52.0
676.451355	655.575562
775.219421	36.0
915.632996	35.0
1038.201782	37.0
1096.452515	34.0
1111.131226	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431549
PEPMASS=497.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7k_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YXEOBBGXNPDDLD-ZBYLRTQLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431549
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431549
SCANS=4799
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343.258484	188.42244
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351.235443	2209.57959
352.225616	46.0
353.251892	3310.740234
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355.268982	155.0
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369.268341	86.0
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383.283081	63.0
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405.266144	192.82608
405.271637	154.0
425.289307	226.0
433.312622	104.030655
433.317261	140.900223
443.298248	1623.459106
461.305573	947.285278
479.319	416.541168
497.328339	201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431550
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431550
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431550
SCANS=4800
29.002954	90.865051
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38.015179	332.61142
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110.036026	1177.556763
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120.951118	109.256958
121.027267	170.165787
121.038124	760.06073
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123.043442	15178.054688
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125.093094	78.016251
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137.022202	115.426056
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139.038315	538.324341
140.045929	27073.269531
140.059418	35.440651
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154.061371	609.764832
164.972702	94.573944
166.045868	68.017906
183.066864	117.738396
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431552
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431552
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431552
SCANS=4803
39.02269	80.08448
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201.127365	2277.556396
206.110123	66.367889
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224.121811	319.763092
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253.16066	14299.262695
270.236816	89.699257
271.170105	1680.967407
271.194	94.974243
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431553
PEPMASS=221.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C
INCHI=InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
INCHIAUX=NLZUEZXRPGMBCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431553
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431553
SCANS=4804
58.065029	96.231735
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103.05307	212.496872
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133.097794	73.851776
135.043457	487.707764
137.058365	70.323586
222.114288	107.227562
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431554
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431554
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431554
SCANS=4805
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431555
PEPMASS=317.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H](COCCCCCCCCCCCCCCCC)O
INCHI=InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431555
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431555
SCANS=4806
20.149029	33.0
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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353.251892	11756.601562
371.262634	4310.494141
389.271606	1333.603271
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431558
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431558
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431558
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431560
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431560
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017431561
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017431562
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431562
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295.169525	31.162138
295.183746	585.010193
637.442139	66.145973
654.45105	10.526567
655.284851	15.69876
655.393372	39.588032
655.413513	59.443863
655.447021	22000.978516
655.471802	30.530905
655.544312	21.237591
656.137878	29.899778
656.408997	10.934628
656.420105	47.725674
656.456421	31.764906
656.481262	68.967247
656.491455	23.111546
658.188171	12.833341
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431564
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431564
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431564
SCANS=4819
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44.020115	43.985954
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70.942818	94.267082
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135.042526	14341.391602
153.053314	4137.10791
192.089615	28.281124
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431566
PEPMASS=451.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DWCYOJZMIDSMJV-XDUUUPSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431566
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431566
SCANS=4822
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382.21637	57.0
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451.314056	60.0
451.341309	86.0
452.205292	71.0
666.271667	35.0
721.758301	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431568
PEPMASS=490.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CJNMXSHBWZEHCE-YIWTZRCDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431568
SCANS=4825
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315.16217	259.090973
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491.377258	36.538628
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431569
PEPMASS=527.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=CJNMXSHBWZEHCE-YIWTZRCDSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431569
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431572
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017431572
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431574
PEPMASS=458.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017431574
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431574
SCANS=4833
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325.259521	597.292908
343.265808	746.865662
343.286163	63.340439
388.344757	131.191605
459.351013	230.939178
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431577
PEPMASS=504.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_D(-)-Fructose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WCQRQXQYWZVZTQ-RCQSAZRLSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431577
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431577
SCANS=4837
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143.084747	79.098923
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323.148407	50.956718
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337.168732	67.549484
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342.26236	85.122955
343.266663	1199.417114
359.266815	156.321106
361.20874	95.597893
361.272552	92.230896
361.279175	97.710785
377.197174	119.333946
377.205811	163.858658
379.224731	52.214516
381.208313	78.043152
391.266235	106.086105
393.232086	44.863766
399.225067	195.59935
405.227844	146.388504
417.231323	92.188797
433.282532	80.770302
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463.233917	75.026611
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487.28183	147.840088
487.306274	20075.695312
505.316498	9517.0
523.324524	2776.794434
524.332336	242.333374
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558.20929	47.384789
558.269775	103.177567
558.355713	289.550842
558.361206	59.092587
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431579
PEPMASS=541.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WCQRQXQYWZVZTQ-RCQSAZRLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431579
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431579
SCANS=4839
73.029396	119.564034
85.028229	269.396423
91.03968	243.287766
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121.099518	373.561829
127.038277	429.613281
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161.1315	501.579437
162.074905	364.883423
163.058228	710.497253
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203.18251	101.805748
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227.178986	117.427292
233.154419	477.171783
247.171463	120.617668
261.187164	431.693634
265.197571	175.244614
275.206238	49.762592
283.209381	52.494244
283.242432	604.10437
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307.236298	205.843887
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343.255096	258.703125
343.267212	12627.168945
359.26059	171.606491
361.27951	771.58606
378.302185	74.40345
389.2341	49.27626
523.331909	150.602875
524.315247	65.066185
558.354431	125.715309
558.378113	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431582
PEPMASS=450.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=HWOWGMJCYUCAGN-GOLDWZQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431582
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431582
SCANS=4843
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450.359985	37651.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431583
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431583
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431583
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325.257141	2263.839355
341.252625	274.986389
343.2677	7124.460938
413.307617	434.088654
414.344788	210.491867
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431585
PEPMASS=458.344
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=MEPLRNRRXIMSDV-MXRTVKNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431585
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431585
SCANS=4848
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135.115112	57.242828
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159.114227	70.104225
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173.12912	70.42244
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177.159836	66.793716
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187.148056	64.646301
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201.163086	188.382111
215.143066	84.631348
215.179779	46.101589
217.157791	90.077438
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233.156113	87.025932
243.179596	62.098698
247.17421	40.073254
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283.246124	472.954559
297.266663	38.702709
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325.248627	54.551933
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343.265015	619.212769
371.225342	49.148617
387.220795	48.095531
440.246735	24.108709
441.269501	47.884323
459.271576	111.760002
459.346985	236.508881
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431586
PEPMASS=439.92
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-MXRTVKNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431586
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431586
SCANS=4849
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113.0588	98.47953
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133.09761	217.08493
133.100189	1290.717285
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137.095123	105.657944
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141.067032	78.746498
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165.126694	79.185387
167.105225	819.165039
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169.121323	77.414352
171.115128	710.708191
173.132004	1098.4646
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175.146484	3067.758545
177.124512	170.603241
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182.107803	101.18515
183.09996	91.191704
183.115997	450.133148
185.11554	111.642662
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211.149063	899.812988
213.163773	1110.654541
215.14447	986.102539
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221.157196	292.574615
223.169556	135.552795
225.164551	1250.726807
227.181625	751.399414
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255.17627	249.051559
255.217361	182.525726
257.191803	352.139465
261.187744	1084.139404
265.197784	1701.506592
267.212433	626.909302
267.221649	172.469177
269.192566	477.616211
271.206116	91.42762
275.203522	216.555084
279.197601	91.580925
279.211395	233.784698
281.230072	2355.743652
283.192596	176.184036
283.208435	878.997803
283.245514	7166.092285
287.203705	237.23201
291.197571	78.855057
295.192902	120.034218
297.210449	211.863129
297.227783	143.948944
297.262512	1780.862549
301.213745	96.396881
301.224731	76.710739
301.256226	689.367249
307.246094	9916.71582
323.227173	80.049263
325.257416	29662.076172
326.250641	220.627213
343.267609	14430.147461
349.239838	465.567444
363.255371	94.918449
377.268707	222.59375
377.278595	117.375961
423.325378	84.959793
441.312836	96.389931
441.33786	4087.19165
459.348938	11865.375977
477.351685	115.155449
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431588
PEPMASS=495.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O6/c1-18(14-26(34)35-13-5-4-6-21(32)17-30)22-7-8-23-27-24(10-12-29(22,23)3)28(2)11-9-20(31)15-19(28)16-25(27)33/h18-25,27,30-33H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=MEPLRNRRXIMSDV-MXRTVKNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431588
SCANS=4851
77.039474	118.015358
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119.083557	1624.617188
121.099434	3247.863525
123.115372	602.399353
125.093483	134.092819
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131.082962	790.304138
133.098999	1148.197388
135.113861	2004.933228
137.095413	269.32486
141.066376	93.330208
145.099045	1433.665771
147.114807	2012.889404
149.130936	2441.870605
151.106949	135.271118
155.083038	679.565735
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167.104736	630.767151
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349.244171	626.895996
363.262909	194.976624
385.244598	36.031052
441.338226	9271.015625
459.348419	27259.630859
477.357361	1238.536621
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431590
PEPMASS=507.397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=HWNJIMCFLZPIOT-QRGURNCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431590
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431590
SCANS=4854
25.466194	21.0
34.046749	29.0
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289.156067	27.0
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1299.921265	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431591
PEPMASS=400.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,3-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ISUCSMDDNDUJMD-BJLOMENOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431591
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431591
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223.1492	124.657082
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227.18129	835.224365
229.160477	85.102707
235.171341	154.482361
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241.195953	388.297699
243.176498	201.7108
253.200027	92.186989
255.211349	159.774826
255.215393	154.564835
265.197449	64.527985
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289.220886	417.280945
295.210297	229.200211
295.24408	223.149612
319.247009	382.111084
329.248779	212.116562
337.256958	971.812744
355.272552	118.137817
383.298248	7585.596191
401.306763	265.551392
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431593
PEPMASS=437.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C26H44O5/c1-16(13-23(30)31-12-4-11-27)19-5-6-20-24-21(8-10-26(19,20)3)25(2)9-7-18(28)14-17(25)15-22(24)29/h16-22,24,27-29H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1
INCHIAUX=ISUCSMDDNDUJMD-BJLOMENOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431593
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431593
SCANS=4857
41.083626	35.0
41.169682	29.0
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46.794926	30.0
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111.080399	83.0
121.693985	35.0
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134.100494	96.0
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154.06131	32.0
155.084396	46.0
156.066498	77.0
162.135986	85.0
167.0793	86.0
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170.106674	56.0
175.107788	93.0
181.104385	50.0
187.098007	53.0
187.145248	74.0
190.513229	29.0
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201.165833	114.0
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284.252655	33.0
286.14389	63.0
293.049835	33.0
298.144012	83.0
307.252167	40.0
310.225403	86.0
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333.201416	84.0
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335.202179	97.0
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340.236908	133.0
340.244598	97.0
341.271423	135.0
350.22226	86.0
360.290161	115.0
367.19223	69.0
367.230042	55.0
367.239502	43.0
368.22525	79.0
368.235107	168.315796
372.227081	102.0
382.253021	60.0
385.27594	34.0
386.244568	146.653488
387.259644	57.0
391.18042	75.0
401.252563	36.0
403.249176	75.0
404.251068	190.359375
436.501465	55.0
437.173706	39.0
437.195801	4465.268066
437.218292	48.364864
437.239716	39.0
438.185638	62.0
438.245026	76.0
438.596222	53.0
439.344513	33.0
490.042603	33.0
521.360657	29.0
578.747009	69.0
595.772949	42.0
684.631653	37.0
780.869019	31.0
872.730835	33.0
1290.171387	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431595
PEPMASS=386.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C25H42O5/c1-15(12-22(29)30-11-10-26)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,26-28H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
INCHIAUX=FROHOFSSUDKGKV-IFJDUOSNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431595
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431595
SCANS=4860
55.053699	103.203804
59.049149	71.168312
67.052795	104.700157
69.069778	137.754761
73.06469	205.093811
77.037697	92.867798
79.05349	283.672028
81.069672	416.589325
83.050415	71.933823
91.053825	484.78009
93.069992	412.426392
95.085876	731.262085
97.099617	99.14431
99.079926	151.552429
105.068199	742.648804
107.084122	992.444641
109.064095	77.098312
109.100471	696.820496
113.094994	78.32502
115.073822	773.54895
117.068634	243.50087
119.083794	827.419189
121.099518	671.976074
121.101784	95.631241
123.07856	74.413399
123.114487	160.646698
129.088837	76.769691
131.08316	785.385864
133.098022	716.748535
135.1147	244.833527
137.093948	161.484283
139.108002	70.207344
141.088089	107.818031
143.083908	486.654327
145.099716	1309.815796
147.11441	570.619385
149.095367	73.58004
149.131454	303.673645
151.108505	141.499802
153.087509	92.11232
155.10611	87.976166
157.099518	527.606873
157.123779	72.027878
159.115036	746.838379
161.131149	462.91095
163.111343	369.652313
165.125717	82.703888
167.106125	90.449265
171.113937	645.045898
173.131805	660.716858
175.110428	151.792877
175.147903	190.661469
177.125824	187.191544
179.139923	85.482262
181.120987	129.50708
183.116898	99.44059
183.137238	128.174988
185.118103	140.394257
185.131638	467.145874
187.147949	468.959961
189.127289	88.308411
189.164337	100.15033
193.124008	71.112724
195.138184	400.258911
197.131104	145.248505
199.147842	2284.778076
201.164734	166.334869
207.119598	79.848198
207.137238	142.326111
209.134766	108.884506
209.156677	83.025711
211.150635	219.073074
213.164932	1169.086914
215.177353	132.861328
215.18222	114.166855
217.158249	149.677399
221.151291	75.789696
223.148666	97.43158
225.164169	316.206207
227.142471	241.609467
227.180618	1252.303833
229.154434	73.627739
229.163589	129.572083
237.164413	156.998947
239.145111	72.6026
239.180618	147.858749
241.15831	178.649994
241.160934	139.003311
241.196915	732.709656
243.174927	236.788208
243.197662	187.52771
245.196152	134.580505
249.187332	154.372513
253.199936	129.44194
254.205261	188.704758
259.153687	88.58139
259.17392	106.285645
261.186615	311.405792
273.187958	134.937637
275.203705	930.870178
277.219299	237.199402
293.229767	139.321793
295.206818	79.848198
295.228668	158.386093
295.244995	69.949165
299.202209	105.138519
313.218292	172.472656
315.234406	143.382523
315.237854	74.715836
319.248077	327.198486
327.237762	166.547867
337.255066	797.226868
355.265625	149.965515
369.282776	8415.134766
387.271484	136.474091
387.288757	375.397919
387.294067	652.914551
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431596
PEPMASS=367.864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C25H42O5/c1-15(12-22(29)30-11-10-26)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,26-28H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
INCHIAUX=FROHOFSSUDKGKV-IFJDUOSNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431596
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431596
SCANS=4861
91.055031	138.309998
93.069443	92.891632
95.085876	207.786041
105.063217	67.445816
105.069702	610.219788
107.083954	389.271637
109.100464	420.213348
119.084702	220.709885
121.098335	132.580231
129.087387	68.90535
131.083328	186.73732
133.099243	317.189331
135.079544	84.540466
143.104553	143.784653
144.088196	71.09465
145.101593	113.007553
147.115204	408.743988
149.127548	77.486977
157.101166	241.97966
159.113525	293.149536
163.110992	90.891632
173.131668	96.049179
175.14595	192.515808
185.132767	140.141937
187.147018	66.061043
195.136063	143.673538
199.140778	185.316879
199.148178	956.552979
213.161499	120.429337
213.16713	91.250351
215.177475	82.119827
227.182007	277.355835
241.197983	384.246277
254.208359	83.345001
295.245697	42.844303
309.257019	70.966393
315.233978	100.775703
337.25412	269.419373
369.282928	1409.379883
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431598
PEPMASS=423.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C25H42O5/c1-15(12-22(29)30-11-10-26)18-4-5-19-23-20(7-9-25(18,19)3)24(2)8-6-17(27)13-16(24)14-21(23)28/h15-21,23,26-28H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
INCHIAUX=FROHOFSSUDKGKV-IFJDUOSNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431598
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431598
SCANS=4863
20.905508	26.0
22.914476	51.0
34.36182	21.0
42.961411	37.0
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81.07061	90.0
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171.114517	73.0
171.891113	21.0
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183.139038	70.0
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199.107788	78.0
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225.1828	69.0
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297.190704	61.0
297.219635	44.0
315.238281	60.0
320.248962	60.0
321.225983	274.467224
337.21347	38.0
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339.243439	79.048782
350.91684	35.0
353.250916	127.0
357.24826	335.0
369.236938	75.0
369.250214	73.0
373.236664	73.0
377.215729	69.0
378.316467	60.0
379.211273	30.0
387.238281	46.0
387.254089	179.0
387.262329	140.0
395.380707	27.0
406.268311	67.0
423.217834	69.0
423.283936	84.02459
466.5336	21.0
479.111664	24.0
503.090973	28.0
511.702881	21.0
519.492493	23.0
554.552429	23.0
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653.003296	24.0
713.253357	22.0
783.435181	33.0
831.604187	22.0
928.038452	35.0
928.233826	30.0
939.431702	26.0
1148.327148	33.0
1232.740723	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431600
PEPMASS=430.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H46O6/c1-17(14-24(31)33-13-12-32-11-10-28)20-4-5-21-25-22(7-9-27(20,21)3)26(2)8-6-19(29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=ABAUXFFOQYNHPS-KYNCMJSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431600
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431600
SCANS=4865
149.129547	200.231339
291.123749	74.501839
370.202576	79.759285
421.239105	98.584145
453.264252	172.83017
488.2742	53.270504
488.295563	79.514893
489.226776	369.977875
489.319641	28075.541016
490.257507	74.414116
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431602
PEPMASS=467.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C27H46O6/c1-17(14-24(31)33-13-12-32-11-10-28)20-4-5-21-25-22(7-9-27(20,21)3)26(2)8-6-19(29)15-18(26)16-23(25)30/h17-23,25,28-30H,4-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23-,25+,26+,27-/m1/s1
INCHIAUX=ABAUXFFOQYNHPS-KYNCMJSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431602
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431602
SCANS=4867
149.129547	200.231339
291.123749	74.501839
370.202576	79.759285
421.239105	98.584145
453.264252	172.83017
488.2742	53.270504
488.295563	79.514893
489.226776	369.977875
489.319641	28075.541016
490.257507	74.414116
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431606
PEPMASS=518.363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H54O8/c1-21(18-28(35)39-17-16-38-15-14-37-13-12-36-11-10-32)24-4-5-25-29-26(7-9-31(24,25)3)30(2)8-6-23(33)19-22(30)20-27(29)34/h21-27,29,32-34H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=VHKCLEIPFTYQKO-QRGURNCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431606
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431606
SCANS=4873
28.591425	22.0
52.137806	21.0
66.191154	25.0
80.192596	23.0
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127.072319	89.0
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131.082993	90.0
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161.131836	118.596382
163.111145	69.0
175.143036	67.0
187.268097	21.0
195.122284	46.0
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219.209976	28.0
242.197372	56.0
250.031219	23.0
255.884628	33.0
265.19162	92.0
271.157074	137.0
280.317169	22.0
282.235077	63.0
283.245361	300.376801
296.485229	26.0
304.494659	21.0
325.25824	232.973679
333.559906	29.0
339.274841	47.0
355.405762	21.0
357.396912	29.0
369.276764	78.0
369.287201	94.0
400.671722	21.0
413.17218	37.0
427.117737	25.0
433.182861	33.0
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519.200195	56.0
519.359802	67.0
519.372009	100.0
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586.209778	37.0
635.617493	25.0
739.702637	21.0
786.943665	21.0
964.634827	28.0
1000.012878	21.0
1079.34082	21.0
1127.353516	21.0
1137.227173	23.0
1164.47876	23.0
1230.621582	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431608
PEPMASS=555.389
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VHKCLEIPFTYQKO-QRGURNCMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431608
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431608
SCANS=4875
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283.267029	65.965218
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302.263977	45.593483
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319.265594	35.782391
325.243835	69.633621
325.257019	16643.066406
327.231659	77.878189
327.275635	42.60743
343.221985	50.166695
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357.227753	84.988617
369.229187	91.241188
369.261108	162.437119
369.283386	11476.662109
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387.279877	101.827347
387.293274	11733.362305
387.310425	91.955284
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405.302795	7625.679199
431.317322	102.042282
437.290741	82.455696
459.305542	93.062515
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501.366669	90.643921
519.368042	6005.243652
537.379761	756.308472
555.375977	47.267662
555.38623	99.461533
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431611
PEPMASS=416.298
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GRFUYWHWRUDCAX-SIFGSPKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431611
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431611
SCANS=4879
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125.092567	62.244373
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155.083755	81.858398
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161.130539	610.323608
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187.147095	330.4617
189.126526	75.575203
189.162552	252.026169
197.130402	182.040131
199.148407	252.451233
201.16391	1149.449463
211.150787	96.228058
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217.156662	155.245682
229.16098	134.439804
231.179276	83.126595
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243.214249	82.189232
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399.295227	112.033127
417.303497	1122.0
417.323792	46.944862
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431613
PEPMASS=506.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LKFWZOSEJIOGAU-HITGRKFOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431613
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431613
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129.052414	2000.509766
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397.227509	226.115097
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524.332581	135.122177
525.341858	2476.72168
543.348145	180.826553
543.357239	81.469353
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_D-Mannitol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LKFWZOSEJIOGAU-HITGRKFOSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431614
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431614
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357.192383	126.409653
361.278656	160.21669
397.227509	226.115097
471.312256	2486.023193
488.306519	130.820541
488.315277	269.833649
489.322266	11031.162109
506.303925	124.147575
506.321655	617.980713
507.331909	19817.134766
508.365479	78.677628
524.318909	72.827904
524.332581	135.122177
525.341858	2476.72168
543.348145	180.826553
543.357239	81.469353
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431616
PEPMASS=543.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O9/c1-15(10-24(35)38-14-23(34)27(37)26(36)22(33)13-30)18-4-5-19-25-20(7-9-29(18,19)3)28(2)8-6-17(31)11-16(28)12-21(25)32/h15-23,25-27,30-34,36-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,23-,25+,26-,27-,28+,29-/m1/s1
INCHIAUX=LKFWZOSEJIOGAU-HITGRKFOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431616
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431616
SCANS=4884
67.053375	92.084267
69.033333	536.036011
81.06945	507.381256
83.049675	248.580414
83.085281	222.392609
85.028214	280.096069
87.043587	123.874031
91.03862	85.351532
91.055405	309.754547
93.07032	280.448578
95.085297	484.332886
97.102203	79.487656
99.043526	501.016357
105.06871	416.130859
107.084663	826.263855
109.099464	594.363464
111.042831	560.737427
111.078644	158.796631
117.051506	78.103714
117.067139	116.828064
119.084045	522.637756
121.099297	1186.468384
123.077637	111.857689
123.113892	149.611389
129.043076	113.137825
129.052414	2000.509766
129.062622	80.381622
129.068176	81.797707
131.082672	471.814484
133.095673	106.487831
133.099686	664.769592
135.078842	121.769363
135.115204	959.844299
137.095016	133.92186
142.07431	92.603928
143.082245	148.010941
145.099319	744.318542
147.062759	3161.390381
147.114914	992.874084
149.094574	176.766022
149.130096	791.688538
151.110123	115.243896
155.083771	189.797485
155.103867	71.352348
157.098663	506.722168
159.114777	1118.5271
161.092819	239.248901
161.130997	1383.975098
163.111908	301.818207
163.145584	832.951843
165.074417	5425.220215
165.126343	83.994591
167.104843	263.766968
169.097351	150.228363
171.114212	339.519104
173.131058	874.772827
175.109146	244.405838
175.147156	1540.06604
177.129211	124.939392
177.163055	141.936996
179.106049	233.822342
179.142105	95.0243
181.120316	362.084076
183.086044	1266.387451
183.117905	313.934692
185.13205	398.069702
187.147797	704.483337
189.163162	745.619934
191.144684	174.072098
193.120972	464.978973
195.13765	87.008186
197.132599	516.505005
199.147751	1517.758911
201.163147	3146.358887
203.141724	319.49295
203.147202	91.697609
207.137711	201.046265
209.132965	146.986435
211.148087	368.987976
213.163956	554.472595
215.144135	825.427856
215.179932	1349.946533
217.159668	380.512817
219.137558	77.427742
221.154846	114.713432
223.147293	93.252754
225.164261	818.056152
227.181168	445.668396
229.159149	266.416595
229.194321	199.075302
231.17247	162.354935
231.178223	113.304695
233.155289	770.8479
235.16922	206.124359
237.166138	280.861694
239.180969	389.060089
241.195282	338.948364
243.176086	1391.542725
247.169479	178.393936
251.180862	373.289215
252.19014	71.957268
253.195175	225.479889
255.177582	171.208435
255.210602	343.724213
255.215012	104.561409
257.193665	271.201782
259.21109	73.349258
261.186371	598.342102
265.197083	1496.220337
269.192902	385.063843
273.187531	72.894936
279.214691	162.123917
281.229279	1196.546875
283.211121	518.476074
283.231506	143.627243
283.245331	7116.558105
283.271851	78.496376
297.223145	114.953224
297.261017	1385.033447
299.238647	75.751747
301.253906	191.114258
307.246002	7337.816895
313.166595	138.87883
325.256805	31425.478516
343.26712	19598.111328
357.192383	126.409653
361.278656	160.21669
397.227509	226.115097
471.312256	2486.023193
488.306519	130.820541
488.315277	269.833649
489.322266	11031.162109
506.303925	124.147575
506.321655	617.980713
507.331909	19817.134766
508.365479	78.677628
524.318909	72.827904
524.332581	135.122177
525.341858	2476.72168
543.348145	180.826553
543.357239	81.469353
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431619
PEPMASS=469.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H44O4/c1-19(15-27(33)34-18-20-7-5-4-6-8-20)23-9-10-24-28-25(12-14-30(23,24)3)29(2)13-11-22(31)16-21(29)17-26(28)32/h4-8,19,21-26,28,31-32H,9-18H2,1-3H3/t19-,21+,22-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=LHQJXPJKHZGHRA-FYJSRJOUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431619
SCANS=4889
73.029152	82.0
87.044632	60.0
88.110207	65.0
89.059837	597.673828
90.061874	54.0
98.584328	37.0
100.157867	29.0
101.997795	31.0
107.070236	92.0
131.066055	67.0
133.078705	29.0
133.084412	667.0
144.183716	21.0
159.081161	73.0
171.69841	31.0
177.110352	1125.456909
179.131271	111.0
184.86026	25.0
195.124817	220.0
199.698563	31.0
207.176956	46.0
212.210648	50.0
213.735565	21.0
221.139664	86.0
239.150925	279.0
249.173843	69.0
269.194672	58.0
283.178711	2384.82959
284.189453	92.0
285.254974	64.0
334.721405	47.0
334.768341	21.0
339.931244	25.0
356.282379	48.0
363.279663	21.0
364.199829	23.0
400.64209	24.0
412.226135	44.0
432.476776	20.0
451.318237	53.0
451.362244	44.0
464.113739	21.0
468.252808	62.0
468.301361	63.50893
468.39801	41.0
468.532532	44.0
469.28244	60.0
469.387177	86.0
476.032745	21.0
489.599335	33.0
495.239166	25.0
533.460144	23.0
567.463806	32.0
643.767761	29.0
647.018799	22.0
666.28186	30.0
715.935791	23.0
718.988281	23.0
774.878235	29.0
780.924133	24.0
804.620239	25.0
822.651611	27.0
864.907654	22.0
870.458801	25.0
891.635437	34.0
1006.416077	21.0
1012.601135	23.0
1260.994751	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431620
PEPMASS=716.54
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_chenodeoxycholic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C47H76O7/c1-26(7-12-40(51)52)32-8-10-34-42-37(15-19-46(32,34)5)45(4)18-14-31(23-29(45)25-39(42)50)54-41(53)21-27(2)33-9-11-35-43-36(16-20-47(33,35)6)44(3)17-13-30(48)22-28(44)24-38(43)49/h26-39,42-43,48-50H,7-25H2,1-6H3,(H,51,52)/t26-,27-,28+,29?,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,42+,43+,44+,45+,46-,47-/m1/s1
INCHIAUX=IHMWBZONCGYGSY-CYMIFPAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431620
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431620
SCANS=4890
121.099655	100.655029
147.114029	59.500103
149.129028	86.185951
161.129318	212.916367
163.146637	63.269894
167.103104	48.802269
175.150269	51.537292
181.120087	133.91568
187.14502	98.82312
193.121368	76.953232
195.139374	84.024414
199.146042	48.847694
201.162888	398.901093
207.136948	186.970398
215.140411	32.407188
215.181152	148.19754
221.155365	145.156158
235.171173	109.601463
243.174164	100.417747
247.169296	164.441177
249.182465	42.987915
249.192047	66.064201
261.189423	77.927361
275.204132	76.090874
281.227875	117.112732
283.24472	317.765289
297.262177	39.284191
301.222412	26.327005
307.243561	122.403198
325.257812	715.126038
326.264008	82.670464
339.274139	64.089973
341.254425	22.086321
343.267578	4289.5625
343.300415	92.201019
355.266541	427.081116
357.282867	4568.692871
358.292236	183.880524
699.536499	71.468025
717.503967	29.213135
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431621
PEPMASS=698.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_chenodeoxycholic acid [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)O[C@@H]1CC[C@@]2(C)C(C1)C[C@@H](O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C47H76O7/c1-26(7-12-40(51)52)32-8-10-34-42-37(15-19-46(32,34)5)45(4)18-14-31(23-29(45)25-39(42)50)54-41(53)21-27(2)33-9-11-35-43-36(16-20-47(33,35)6)44(3)17-13-30(48)22-28(44)24-38(43)49/h26-39,42-43,48-50H,7-25H2,1-6H3,(H,51,52)/t26-,27-,28+,29?,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,42+,43+,44+,45+,46-,47-/m1/s1
INCHIAUX=IHMWBZONCGYGSY-CYMIFPAFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431621
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431621
SCANS=4891
27.935223	56.0
29.885679	36.0
33.091511	35.0
35.824757	22.0
41.181076	21.0
60.977516	22.0
66.10128	25.0
68.76194	33.0
86.733772	28.0
91.063614	23.0
91.566093	21.0
95.360939	21.0
104.38401	23.0
106.689789	28.0
109.441475	30.0
110.080261	21.0
128.668884	25.0
132.059692	34.0
168.414764	22.0
169.191635	47.0
173.095016	44.0
175.144348	65.0
176.465714	46.0
177.860474	23.0
189.163254	44.0
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201.162537	225.0
207.140808	96.0
225.162079	23.0
225.205032	103.0
227.782913	21.0
233.157089	138.642014
235.173141	117.0
241.186493	27.0
265.170746	50.0
275.204742	33.0
281.223206	51.0
283.238831	56.0
283.250458	71.0
307.24353	51.0
317.87326	44.0
325.255615	191.190475
325.26709	61.0
332.366272	21.0
337.382019	26.0
343.24826	87.0
343.266113	941.685791
346.170044	35.0
353.607513	21.0
355.264618	246.0
357.282745	957.332947
357.293701	132.0
358.278381	162.0
359.045837	26.0
413.96875	26.0
472.144409	37.0
535.791687	24.0
579.193298	20.0
636.924194	20.0
700.546204	33.0
700.569702	50.0
731.75415	27.0
731.858215	30.0
854.178833	26.0
857.111145	34.0
857.651367	29.0
875.653931	22.0
956.925049	21.0
974.986389	21.0
980.876404	27.0
1066.778076	23.0
1074.341797	21.0
1194.803589	23.0
1213.813232	22.0
1243.245483	20.0
1258.546997	27.0
1292.280884	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431626
PEPMASS=552.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C38H52O5/c1-23(20-34(42)43-29-12-8-25(9-13-29)36(2,3)24-6-10-27(39)11-7-24)30-14-15-31-35-32(17-19-38(30,31)5)37(4)18-16-28(40)21-26(37)22-33(35)41/h6-13,23,26,28,30-33,35,39-41H,14-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,35+,37+,38-/m1/s1
INCHIAUX=RPPMUEVHODYROZ-WKLHJFIISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431626
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431626
SCANS=4897
21.242954	111.0
42.439163	21.0
43.599487	29.0
53.760368	21.0
64.373566	23.0
71.890266	24.0
111.569664	22.0
112.525246	25.0
133.026352	21.0
149.018356	27.0
149.130386	117.0
167.085678	117.0
174.068695	56.0
186.083084	21.0
201.90213	23.0
207.078964	72.0
215.185883	118.390755
253.718994	22.0
268.149902	22.0
272.160492	89.0
308.240509	82.0
325.253265	104.0
327.097168	46.0
327.207794	54.0
339.207611	41.0
419.875427	25.0
425.231689	62.0
436.998383	25.0
447.288239	21.0
461.751038	25.0
550.051758	25.0
552.389038	60.0
553.347046	236.0
553.367126	158.670731
554.252747	36.0
554.423706	119.0
603.460754	25.0
615.94165	24.0
628.674011	33.0
690.652405	23.0
696.423462	24.0
716.286926	23.0
820.194214	23.0
855.179749	33.0
906.038269	23.0
930.81781	22.0
1048.968018	21.0
1064.050293	27.0
1181.740112	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431628
PEPMASS=446.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C23 3a, 7a_3-hydroxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H42O5/c1-18(13-27(34)35-22-6-4-5-19(14-22)17-31)23-7-8-24-28-25(10-12-30(23,24)3)29(2)11-9-21(32)15-20(29)16-26(28)33/h4-6,14,17-18,20-21,23-26,28,32-33H,7-13,15-16H2,1-3H3/t18-,20+,21-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=WTGCQFLIVQKYOJ-LAOYGYLKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431628
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431628
SCANS=4899
55.054314	747.051208
67.054253	4933.049805
69.033562	727.636414
69.069817	1191.72998
77.038261	2124.602051
79.053894	5275.456055
81.069748	14248.150391
83.085327	6224.055664
91.054474	8686.40918
93.070076	14792.274414
95.049049	1977.300659
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017431634
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017431635
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165.671692	22.0
200.815613	21.0
200.892532	21.0
202.631851	22.0
331.480072	25.0
336.851227	48.0
347.743195	24.0
360.34259	33.0
412.214142	20.0
477.985046	25.0
492.318909	31.0
497.239258	22.0
616.490295	27.0
620.148376	21.0
680.538147	27.0
715.943726	23.0
723.920288	21.0
758.606262	29.0
771.805237	24.0
859.148804	25.0
880.761963	38.0
910.33606	29.0
955.134338	25.0
982.440613	23.0
994.118469	22.0
1129.6073	22.0
1143.220703	25.0
1184.356567	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431636
PEPMASS=183.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431636
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431636
SCANS=4911
37.008053	270.944397
39.023052	2855.416504
40.987896	47.328602
41.038288	2253.165527
50.014702	1235.087524
51.022713	6046.85498
53.002159	435.650909
53.03754	551.409241
55.017532	1477.218262
55.054043	165.13176
56.941818	72.858353
56.96447	92.811615
58.065296	76.412186
63.022488	130.233688
64.030136	112.446159
65.001274	50.600574
65.038437	11315.549805
65.043076	179.355881
66.045677	203.354126
67.053894	3732.19751
67.060921	148.893768
68.026527	167.635986
68.982681	66.752113
69.033684	847.85907
76.989967	65.624664
77.028465	35.270538
77.038216	53312.144531
77.05085	53.483013
77.101692	30.964588
77.791893	27.0
78.047394	188.437714
79.017128	1492.522705
79.053711	155.202591
80.025276	3902.738281
81.068542	191.400864
82.040779	458.54538
84.959229	1420.322876
85.944931	106.730896
93.033813	3619.545654
95.049072	47275.496094
95.057243	122.531189
95.525604	30.882437
95.857033	29.423513
96.019485	499.490356
96.938614	113.177063
97.028214	9400.516602
97.06469	168.538147
98.984398	76.365448
100.953575	520.285095
100.954033	425.391663
102.968506	611.714417
104.069756	63.293186
105.031921	218.33992
105.043701	212.977356
107.011528	1540.250366
108.019859	497.623474
110.035019	812.52301
112.964195	118.460365
116.990532	89.882439
118.962532	144.926834
120.977783	119.412186
121.004745	58.576488
121.030121	235.587097
121.037933	358.684387
122.035187	98.104797
123.042175	11107.576172
125.02166	11278.947266
126.02755	202.067947
128.957886	128.669968
130.975128	202.640305
137.058777	120.719574
139.036865	482.958862
140.045151	16875.128906
146.958694	951.34021
146.968109	86.305946
153.053497	98.012764
154.046097	72.6119
154.060211	312.287598
164.969009	382.781311
166.957626	101.787521
168.066986	83.365448
174.963165	258.637054
183.067612	101.010208
184.113403	54.235126
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431637
PEPMASS=234.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431637
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431637
SCANS=4912
50.014946	189.756958
51.022068	1389.062256
53.037804	902.404663
56.050205	110.737762
58.064617	1308.356567
72.07914	94.685249
77.018173	33.73035
77.028152	145.351425
77.038315	50094.816406
77.051033	126.61467
78.04837	90.584335
81.032684	87.053177
81.066986	52.92313
86.096146	876.629028
91.054413	240.968628
95.049408	406.338684
104.94046	41.762115
104.990898	114.260048
105.021111	208.724442
105.032547	150632.984375
105.044579	375.424011
105.302902	25.561659
105.315536	36.082241
119.08506	82.718185
133.100372	19.465912
134.059326	464.565826
147.114929	115.690331
162.053711	545.530945
162.090057	638.065918
163.09375	117.656502
171.115707	114.613388
177.161102	49.411858
190.08606	24773.474609
191.028519	31.343121
235.126694	73.727997
235.146072	1929.346069
235.17662	95.380882
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431639
PEPMASS=271.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431639
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431639
SCANS=4914
53.038143	168.994812
67.054039	937.842346
69.069016	164.45668
71.049202	140.468414
77.038361	1225.500488
79.053665	1506.263428
81.069298	2556.021484
89.040009	67.31205
91.054749	2557.980469
93.069077	1101.286133
95.085182	896.247864
103.053429	798.199402
105.068459	4302.553223
107.048317	2451.980469
107.056313	62.58371
107.0849	1313.42395
109.099586	513.752808
115.053123	1596.758301
117.068878	537.467896
121.062447	913.639954
125.092163	77.941116
127.052216	1269.473389
128.061508	732.946472
131.047668	1646.105103
131.082352	1477.758301
131.093216	62.664482
133.04689	81.323784
133.062881	22960.630859
133.101105	64.028648
140.057129	59.988266
141.067703	2638.159668
144.054672	4136.475586
144.063324	60.676216
145.062668	4351.419434
145.098038	243.041336
146.071655	84.289261
147.078537	835.800171
151.109207	127.086639
152.05867	155.964935
153.067032	428.761108
153.07312	94.225372
155.082764	360.76355
157.06308	19348.375
157.078384	102.665169
159.079147	19682.962891
159.095245	68.919228
159.119751	75.915703
161.094788	102.196754
165.067688	525.772095
167.085556	403.725891
169.062531	283.982391
171.079544	1793.85498
173.094543	1200.294067
175.073822	200.506271
178.077011	228.052124
179.085907	675.127747
181.063812	592.611694
181.098602	93.693817
183.079147	2791.426025
185.095535	1906.46228
193.102203	66.652748
195.076523	177.905777
195.082611	84.129425
197.095657	6643.318359
201.126633	1765.398926
209.096619	481.616577
211.112122	2504.075195
213.128754	3505.34668
223.11441	89.508804
225.127518	395.502258
238.136536	111.595444
251.145996	167.283401
253.161453	10729.373047
253.172012	184.185837
271.171295	731.342102
271.193329	46.497066
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431644
PEPMASS=167.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](C1=CC=CC=C1)C(OC)=O
INCHI=InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1
INCHIAUX=ITATYELQCJRCCK-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431644
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431644
SCANS=4920
25.118843	27.0
25.474659	29.0
27.671968	33.0
31.978899	33.0
39.069363	42.0
41.304638	29.0
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46.367313	22.0
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72.639282	27.0
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79.054214	90.0
83.148384	23.0
83.757698	29.0
84.959358	54.0
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91.056084	73.0
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96.080345	194.0
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102.090485	69.0
107.047783	59.0
120.752167	28.0
121.733177	30.0
128.774109	21.0
133.011246	223.235535
134.765167	22.0
139.05278	71.0
140.047012	64.0
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166.062454	345.0
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281.178528	22.0
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289.861176	23.0
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316.31485	25.0
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342.846222	22.0
345.942474	21.0
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379.055695	21.0
413.629578	23.0
434.736694	21.0
446.09549	36.0
467.128387	27.0
491.05658	23.0
494.613647	21.0
497.820251	31.0
528.848755	21.0
540.362122	25.0
542.609863	23.0
544.509888	32.0
551.617126	22.0
552.87616	39.0
593.807007	23.0
629.619385	28.0
678.239014	29.0
691.26709	22.0
694.209412	22.0
719.173523	27.0
773.719666	23.0
781.969482	22.0
818.838501	23.0
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887.336243	38.0
953.701721	22.0
969.571777	22.0
970.945557	23.0
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1046.426025	25.0
1078.854614	29.0
1113.950562	30.0
1116.447998	22.0
1164.697632	22.0
1178.096924	25.0
1191.756714	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431645
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431645
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431645
SCANS=4921
55.05389	164.950821
67.053139	258.685791
69.068619	120.036888
77.038223	174.688538
79.053589	437.123108
81.06945	566.113098
91.054077	747.175232
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105.069275	1246.852783
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109.10096	164.042465
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119.082634	354.401672
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128.058426	107.41256
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131.084671	1097.74707
133.085144	57.781425
133.098358	1198.446533
135.115524	760.828552
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143.084549	502.071442
145.099579	1428.197998
147.114716	674.770203
151.109177	77.923241
155.083435	469.362061
157.099701	1266.632446
159.022568	61.621292
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159.115585	1204.694702
161.095871	117.501373
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167.084702	200.042374
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171.115479	1075.842651
173.131531	728.751526
175.142593	80.646172
181.098633	50.52322
182.108078	413.211761
185.130447	626.760986
189.12706	66.304642
196.126968	66.827866
197.132797	1529.106567
199.150986	112.698097
201.162048	69.461746
211.150284	925.914612
213.164001	4302.979492
225.165482	168.337692
231.175644	606.817566
253.197769	1752.683105
271.20932	669.092163
289.186798	45.572403
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431647
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431647
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431647
SCANS=4923
41.038536	941.169189
44.049519	1190.67041
53.038231	2198.946289
55.054016	2242.986572
56.048641	1071.38916
65.0382	1367.168701
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67.041428	1268.55896
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68.04908	1842.917114
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70.065178	1585.447632
77.0383	7251.016602
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80.049103	8166.006836
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82.064827	13946.949219
83.07267	926.57489
84.080711	2803.606445
91.054825	7849.993164
93.057152	1877.918335
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94.065094	6759.219238
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103.053268	1214.354736
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107.084755	3565.515381
108.079559	13164.641602
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110.095222	11162.389648
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117.055412	1040.421387
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120.079315	2200.779053
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122.094795	5959.752441
124.110313	4176.87793
127.051811	972.319641
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160.074753	715.16333
166.064041	7101.383789
166.121246	10394.835938
168.079376	29279.136719
169.075043	6685.980469
170.058502	1596.90625
170.095169	2196.602783
171.090729	1749.554077
172.074951	7236.771973
174.090622	740.776062
179.072113	660.686218
180.080093	12680.459961
181.074722	4718.540527
181.085571	619.984497
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183.067902	1091.829956
183.090958	3756.619873
184.074783	6979.697266
191.072983	1183.084106
192.080566	2518.077637
193.088501	2518.846191
194.096497	6524.922363
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196.07547	675.193054
196.112274	7224.050781
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199.088226	808.929199
204.080872	3116.872559
205.087799	1603.637207
206.096832	5035.684082
207.091675	832.148132
207.103424	1463.009644
208.09906	658.476074
208.112778	3643.838623
209.108414	2913.610352
210.128876	1766.467285
214.122787	778.290833
217.089905	868.132446
218.097	2812.904297
219.091873	659.371521
219.105362	1885.577881
220.113739	3139.278076
221.108795	4960.125977
222.115921	3831.502441
222.128632	1867.842163
223.124573	8821.308594
224.145569	1365.717163
231.106308	585.349121
232.114395	2658.159424
233.12175	918.062012
234.129791	11395.177734
236.144165	2856.33252
238.160904	885.742432
246.131104	2215.028076
247.125977	610.599976
248.14621	5862.15918
250.162003	905.027588
252.141495	3914.668701
260.14621	669.717651
265.171143	928.713074
266.157471	2146.357178
267.189209	2675.612305
275.160034	714.553589
277.17392	112390.882812
277.193695	2519.061768
295.184692	1139859.25
295.206024	61694.179688
295.262665	937.443359
295.324829	668.032104
295.34964	1123.074585
295.584351	975.968933
295.638824	2694.585693
295.65213	4161.883301
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431648
PEPMASS=669.461
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=UIPAQLMDWSXNEI-PDMYEPIWSA-N
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SPECTRUMID=CCMSLIB00017431648
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431648
SCANS=4924
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585.171692	25.0
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668.522095	62.697803
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669.490173	111.0
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670.21051	43.0
670.446472	57.0
670.450989	69.947098
670.504272	39.0
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704.576782	25.0
725.150269	37.0
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797.580383	27.0
807.690918	23.0
835.9151	22.0
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950.100037	23.0
956.512634	23.0
1000.45282	25.0
1067.071777	29.0
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1076.238281	23.0
1102.11145	22.0
1125.642334	25.0
1157.571167	22.0
1183.237427	23.0
1195.654053	27.0
1291.725586	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431650
PEPMASS=153.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431650
SCANS=4926
37.017159	103.208305
39.031635	996.424316
43.025696	11256.136719
50.020866	473.0737
51.029434	3403.151367
53.007469	149.329224
53.044445	1205.74939
54.040955	93.285522
55.022926	346.734497
58.069714	93.171669
63.026886	720.235046
65.042381	780.206482
67.992882	118.395851
69.000992	2855.898193
72.939316	103.560455
77.040993	21663.509766
77.0494	78.546341
79.056396	2989.802246
81.036118	243.328537
83.0513	193.56398
89.039688	316.677856
89.039757	235.62532
93.033249	402.863495
93.036133	245.259171
93.072777	81.115623
95.050201	223.92984
95.485016	102.894966
98.071861	107.672546
105.044746	132.786407
106.042946	65.886147
107.04895	30727.384766
107.14183	46.22242
108.079529	55.439545
109.100426	52.38879
110.034439	119.987648
111.043526	786.534119
111.092705	102.891441
135.042328	12995.999023
137.023102	148.056046
152.015533	91.596947
152.055405	81.837158
152.115723	89.841621
153.052338	3887.311279
153.136383	285.345612
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431651
PEPMASS=463.386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H50O4/c1-5-6-7-16-33-27(32)11-8-19(2)22-9-10-23-21-18-26(31)25-17-20(30)12-14-29(25,4)24(21)13-15-28(22,23)3/h19-26,30-31H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+,26+,28-,29-/m1/s1
INCHIAUX=WUIQYOMMQHKKDD-SMBJFXTESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431651
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431651
SCANS=4927
72.084106	351.796814
73.067764	137.707382
81.071121	445.709808
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90.092026	3238.685059
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100.076195	517.57843
105.069351	627.069397
107.085548	395.234924
119.083153	516.212708
121.099648	793.576599
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133.09903	441.34201
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159.113419	685.846619
161.128983	1383.322266
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172.131622	704.843689
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177.12381	656.037903
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187.145187	423.718872
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201.161011	1132.84375
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215.17601	736.313782
217.1539	216.841354
225.161072	248.997314
229.153702	371.206512
229.193115	96.669289
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239.174622	214.077774
241.200424	85.128601
248.193878	53.976391
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269.223663	58.786083
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278.206299	280.028778
280.221436	248.600021
292.221283	75.548561
297.21463	183.136475
306.240448	73.0
318.237946	72.770348
321.254089	1570.186401
324.272797	70.027542
339.264893	4449.87793
356.293365	628.54834
357.273346	402.765381
410.337036	33.0
428.348846	14307.90332
428.396088	79.79789
429.84137	28.439636
446.359711	11226.645508
463.372681	56.20211
463.387909	450.91861
464.370087	1994.623169
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431652
PEPMASS=460.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H48O4/c1-5-21-8-6-7-9-29(21)36-30(35)13-10-20(2)24-11-12-25-23-19-28(34)27-18-22(33)14-16-32(27,4)26(23)15-17-31(24,25)3/h6-9,20,22-28,33-34H,5,10-19H2,1-4H3/t20-,22-,23+,24-,25+,26+,27+,28+,31-,32-/m1/s1
INCHIAUX=AIAWQSLLVFBGHA-OMEZSLJISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431652
SCANS=4928
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102.127975	568.932129
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117.06842	119.529411
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119.087799	127.530624
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351.228088	2281.230957
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461.27652	131.333328
461.281555	138.0
461.305847	554.428589
461.339111	16446.638672
462.323517	132.254242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431656
PEPMASS=541.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccccc1
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INCHIAUX=XSYHEXGAHXMZKV-LGLOORHBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431656
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463.279633	488.192444
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505.32901	118596.945312
505.35614	531.76416
505.949402	481.417419
523.336548	758.90448
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431659
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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297.251129	76.009491
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357.162109	174.474747
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411.21579	224.006424
486.310486	123.302261
503.314789	211.216858
521.324036	3158.369629
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431661
PEPMASS=557.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H48O7/c1-19(6-9-30(37)40-31-28(38-4)14-20(18-34)15-29(31)39-5)23-7-8-24-22-17-27(36)26-16-21(35)10-12-33(26,3)25(22)11-13-32(23,24)2/h14-15,18-19,21-27,35-36H,6-13,16-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27+,32-,33-/m1/s1
INCHIAUX=RKPIGKUNPIUGHA-LAXIYVJCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431661
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431661
SCANS=4939
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539.3349	134.0
556.436157	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431662
PEPMASS=472.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=SODXRPSILGEALI-CEHMSAERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431662
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431662
SCANS=4941
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455.350006	200.577866
473.360718	1027.104492
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431665
PEPMASS=555.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=KGVGDPTVFXSKIN-YCRNBHOUSA-N
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SPECTRUMID=CCMSLIB00017431665
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431665
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537.327026	81.604134
537.340698	360.498627
555.344421	64.426811
555.356689	88.264153
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431666
PEPMASS=427.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H49NO4/c1-17(6-9-25(32)33-16-26(2,3)29)20-7-8-21-19-15-24(31)23-14-18(30)10-12-28(23,5)22(19)11-13-27(20,21)4/h17-24,30-31H,6-16,29H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,27-,28-/m1/s1
INCHIAUX=LTMVEDYAMVRGMV-UYYKWOEPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431666
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431666
SCANS=4947
81.07103	79.537079
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100.075859	81.588951
121.100296	36.825161
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339.262421	188.864059
339.26886	110.613091
427.263672	98.49128
428.346954	354.676544
428.355286	264.265228
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431668
PEPMASS=464.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=LTMVEDYAMVRGMV-UYYKWOEPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431668
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431668
SCANS=4949
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280.222504	1184.978516
283.201141	389.552673
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297.216583	691.478821
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306.236633	660.739807
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318.238647	251.737686
320.253082	352.469879
321.253265	11108.327148
332.253571	232.347458
338.278442	239.331573
339.264404	26578.154297
340.255157	263.9263
346.266876	496.773224
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356.290863	3040.631348
357.274902	2513.499756
410.338104	584.518738
411.322845	1852.509399
428.349243	96767.453125
428.375031	454.358246
428.921631	278.421021
429.327942	379.837067
446.359833	74022.179688
446.388062	207.68721
447.341644	217.115372
464.370453	16967.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431669
PEPMASS=472.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=UQGPIVBECQHJNW-CEHMSAERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431669
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431669
SCANS=4951
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716.98468	37.0
879.091431	34.0
1151.513184	36.0
1184.907837	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431671
PEPMASS=509.381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=UQGPIVBECQHJNW-CEHMSAERSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431671
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431671
SCANS=4953
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473.333008	281.297729
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491.370056	1254.295044
509.379181	526.993469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431673
PEPMASS=463.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431673
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431673
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427.318329	1237.123047
427.372375	88.0
463.266602	100.0
463.381531	162.681824
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431674
PEPMASS=521.41
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GREUGUDXFLGVRA-PJTJGFBDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431674
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431674
SCANS=4958
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476.348846	428.349762
476.370544	57.130798
520.412048	234.226013
520.424805	50.273273
520.452759	37.117016
521.411438	1693.448364
522.400818	84.347389
522.41864	49.610214
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431675
PEPMASS=488.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CVVWATHFIBZMII-YJGFPUNQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431675
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431675
SCANS=4960
128.081726	58.990753
129.097214	43.659637
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174.118179	48.707634
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547.550171	31.338917
548.442444	271.709595
548.878357	24.920397
549.236694	26.743252
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431677
PEPMASS=525.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CVVWATHFIBZMII-YJGFPUNQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431677
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431677
SCANS=4962
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279.205414	138.765762
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305.136017	64.0
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327.197784	80.0
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339.250275	196.0
339.263123	4431.588379
339.275177	81.243904
357.272522	442.0
357.279938	205.0
371.25296	90.0
379.242096	52.0
383.290344	857.514282
387.028992	102.0
401.303375	1030.376709
413.304871	83.0
419.314026	469.063538
489.283264	69.0
489.351807	810.107422
489.492798	46.0
490.362457	49.0
490.367859	76.0
507.318878	44.0
525.212708	77.0
525.287354	86.0
938.131226	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431680
PEPMASS=532.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=XPIUVHHTRITRRF-PJTJGFBDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431680
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431680
SCANS=4966
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533.288879	125.0
533.379456	518.5
534.389038	96.0
534.403687	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431682
PEPMASS=569.404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=XPIUVHHTRITRRF-PJTJGFBDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431682
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431682
SCANS=4968
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551.392761	9521.160156
569.402649	2400.893066
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431684
PEPMASS=555.35
CHARGE=1
MSLEVEL=2
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431685
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431687
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=WZYNIIWBTSOIJZ-FLAJBZJUSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431687
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SCANS=4973
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431688
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431689
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KBFVTVFLVGQODG-UZCGICJGSA-N
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501.323242	621.061462
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702.365479	25.0
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1228.699219	21.0
1236.326538	31.0
1282.723755	22.0
1298.898438	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431691
PEPMASS=483.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZPLUEZJXQVKNQD-RUGDURDNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431691
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431691
SCANS=4979
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483.262024	50.0
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483.353424	4688.795898
483.385742	85.800003
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544.454529	31.0
659.616577	30.0
729.2771	40.0
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1101.53186	48.0
1158.968018	37.0
1257.411011	31.0
1283.236206	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431692
PEPMASS=499.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=JCMCRWGGHQMGIS-UZCGICJGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431692
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431692
SCANS=4980
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195.138367	78.681648
199.141876	219.154282
201.160522	276.953308
203.138672	239.779388
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215.175278	148.505188
217.15834	87.17701
221.151093	56.872303
223.147476	49.539845
227.138931	143.579041
229.157059	208.116257
237.156158	55.98106
239.177292	91.705421
241.186142	88.403336
241.194199	59.686481
255.202911	142.818375
257.183258	205.40596
273.212311	52.666229
295.238861	93.303391
297.25415	58.303394
319.237701	347.974884
319.245209	132.881454
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337.246368	357.026428
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353.193298	65.137817
355.26239	96.676994
357.279236	187.106766
365.194092	117.815491
405.219025	36.078381
419.240143	148.477783
447.283905	58.0
483.305573	360.384888
501.316345	2221.10791
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431693
PEPMASS=555.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JCMCRWGGHQMGIS-UZCGICJGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431693
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431693
SCANS=4981
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325.161804	154.0
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519.302856	77.0
519.325195	1629.304565
537.334961	137.392853
537.339905	166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431696
PEPMASS=460.296
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_3-hydroxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=BXVXIQTXECSGMU-MBNVFLOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431696
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431696
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283.12738	109.696396
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365.204712	221.61821
379.223541	480.402557
393.237976	73.718628
461.301331	2176.500488
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431698
PEPMASS=497.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=BXVXIQTXECSGMU-MBNVFLOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431698
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431698
SCANS=4987
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119.083488	250.182037
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161.129288	1196.043335
163.107666	161.558762
163.145111	378.161224
165.122696	66.575958
173.129913	173.509018
175.107269	215.381546
175.143951	172.127991
175.148026	170.301498
177.122086	231.467972
177.162552	114.654861
185.129608	56.844368
187.143433	229.56279
189.085815	51.00396
189.122101	112.873856
189.159668	292.179138
191.139908	142.593155
201.160034	313.073486
203.137466	43.159809
203.175446	90.770279
205.08165	448.355011
211.142502	88.181458
215.140015	75.328812
215.173721	325.324188
227.174652	88.216537
229.153763	128.152725
229.190643	232.480209
231.100876	57.047138
239.172897	61.337879
257.181885	112.233513
257.219757	78.091789
259.126373	102.688828
283.12738	109.696396
285.144592	162.350693
297.144348	237.466843
297.251923	35.09531
311.155487	72.93515
311.1651	52.718319
313.17514	218.091461
321.254547	135.693115
325.172394	305.447205
325.182251	147.21286
339.184875	70.403061
339.261383	211.775085
339.268188	149.597717
351.189392	250.506332
365.204712	221.61821
379.223541	480.402557
393.237976	73.718628
461.301331	2176.500488
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431699
PEPMASS=480.287
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H44O7/c1-17(4-7-28(35)37-27-16-36-19(15-31)13-26(27)34)21-5-6-22-20-14-25(33)24-12-18(32)8-10-30(24,3)23(20)9-11-29(21,22)2/h13,16-18,20-25,31-33H,4-12,14-15H2,1-3H3/t17-,18-,20+,21-,22+,23+,24+,25+,29-,30-/m1/s1
INCHIAUX=BUYGSRSZTRLUAX-OZPYRLOVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431699
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431699
SCANS=4989
345.165924	99.273026
399.218201	72.054932
481.295624	600.348206
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431701
PEPMASS=517.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H44O7/c1-17(4-7-28(35)37-27-16-36-19(15-31)13-26(27)34)21-5-6-22-20-14-25(33)24-12-18(32)8-10-30(24,3)23(20)9-11-29(21,22)2/h13,16-18,20-25,31-33H,4-12,14-15H2,1-3H3/t17-,18-,20+,21-,22+,23+,24+,25+,29-,30-/m1/s1
INCHIAUX=BUYGSRSZTRLUAX-OZPYRLOVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431701
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431701
SCANS=4991
67.058548	63.921528
79.05687	68.362137
81.071922	340.149384
83.08847	66.069481
91.056015	156.136108
93.069061	208.85939
95.085297	227.655396
97.030609	119.136269
105.069763	127.943085
107.085075	314.466888
109.100555	160.137131
117.069702	43.732792
119.083473	355.307434
121.099915	375.387115
123.112862	46.389034
125.021706	1674.964478
125.023232	97.242538
127.036079	141.119278
127.039268	46.283272
131.084747	89.024254
133.099655	311.249054
135.114502	662.657104
137.130234	38.600929
143.031464	437.540344
145.098206	107.869843
147.112839	570.09552
149.129593	472.147125
159.113602	282.919159
161.129471	1125.579712
163.109009	96.047867
163.129959	39.805923
163.145203	416.424164
171.113205	91.957794
173.088058	48.821655
173.129898	87.887131
175.105957	69.728317
175.142685	69.527107
175.145844	746.307556
177.123505	111.307068
177.159927	67.33873
179.101379	50.080746
180.108566	42.459278
187.146042	82.118057
189.12352	166.741241
189.152863	37.35033
189.16217	161.183319
191.103653	74.660103
193.117447	70.110085
194.127548	47.73999
197.131287	48.287331
201.122086	39.196239
201.15918	743.517639
201.161865	103.545975
203.13884	153.816238
203.174118	80.133087
213.160934	41.999168
215.100311	35.211552
215.136734	44.430779
215.175354	348.878876
217.189606	219.784348
219.133514	36.527477
225.069794	66.348099
229.154755	38.250744
239.08493	107.93029
243.167343	58.582909
243.20755	65.411331
251.085831	65.856155
257.218689	37.654129
265.100372	65.84697
267.115845	50.07843
277.101929	79.250557
283.127533	67.09333
291.115906	128.571274
291.122925	45.608952
293.132935	147.006226
303.117462	49.689369
305.133881	1096.873657
306.142029	49.165726
307.148438	222.16217
317.121246	36.542431
317.13382	594.697083
319.148987	853.426758
319.234619	37.310043
320.148926	41.601063
331.148895	1250.813721
331.17215	49.064945
332.158295	86.578392
333.165039	360.548187
333.174622	78.01255
339.265167	63.066788
345.162842	390.024017
345.169647	63.828373
347.182556	101.723007
349.187775	37.023674
355.261871	155.777023
357.163422	150.596725
359.180145	242.555908
371.180847	403.757324
373.197479	362.939392
373.210052	50.599258
375.214661	37.575329
381.197601	35.330345
385.188843	74.656326
385.197144	189.77562
385.206573	77.676392
387.211761	84.764191
399.213318	746.405457
400.221375	46.837608
401.228058	519.049194
413.229767	53.499664
415.248169	72.78804
439.245728	35.323952
447.283936	44.514462
465.291138	38.170067
480.268555	82.647331
480.275452	54.470604
480.288055	62.688812
481.292419	10809.657227
498.295044	151.417862
499.28244	38.544083
499.303131	362.906006
499.318909	37.593636
500.299805	37.403923
517.311646	184.003174
517.339539	85.386055
517.349487	568.741272
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431702
PEPMASS=483.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C31H46O4/c1-19-5-8-22(9-6-19)35-29(34)12-7-20(2)24-10-11-25-23-18-28(33)27-17-21(32)13-15-31(27,4)26(23)14-16-30(24,25)3/h5-6,8-9,20-21,23-28,32-33H,7,10-18H2,1-4H3/t20-,21-,23+,24-,25+,26+,27+,28+,30-,31-/m1/s1
INCHIAUX=SAHBZBBVIJCUOI-XIAXKQIOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431702
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431702
SCANS=4993
23.252214	22.0
30.898462	21.0
39.296638	22.0
50.570087	23.0
52.236977	21.0
102.770012	22.0
107.085052	33.0
109.028694	174.0
109.070717	78.0
109.076202	1074.284302
110.057968	118.0
119.084259	85.0
121.923935	22.0
123.040939	113.0
124.138863	22.0
131.081696	48.0
138.116074	28.0
138.980087	42.0
141.127304	90.0
147.864441	22.0
152.577988	65.0
153.942322	23.0
157.100754	55.0
159.11174	44.0
160.706238	22.0
163.082642	36.0
169.095474	79.0
183.10083	33.0
189.126755	60.0
191.114853	292.0
194.205246	22.0
199.526581	24.0
201.156326	54.0
206.262421	25.0
215.173294	81.0
227.17807	59.0
229.163254	79.0
243.172058	71.0
244.213257	56.0
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261.178223	43.0
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291.34021	27.0
297.177673	42.0
305.636047	22.0
338.220642	37.0
347.431549	21.0
349.380035	22.0
353.256287	37.0
355.261932	58.0
355.27124	55.0
357.277008	93.0
362.307648	22.0
364.512085	21.0
368.72879	25.0
381.258484	60.0
417.72467	23.0
429.275818	51.0
439.070007	31.0
447.282837	51.0
447.338074	555.390747
465.29364	56.0
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465.35141	120.0
483.302979	37.0
483.354584	2926.483887
483.371521	117.222221
483.379547	104.0
484.353302	289.31958
498.15567	21.0
507.258881	31.0
515.919983	21.0
558.364929	23.0
570.85614	27.0
687.263	23.0
718.422668	21.0
728.730957	36.0
767.182678	29.0
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793.089355	31.0
813.804077	25.0
875.78009	22.0
882.300598	21.0
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1086.26001	26.0
1136.479614	21.0
1144.119263	25.0
1286.383667	40.0
1292.856934	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431703
PEPMASS=183.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431703
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431703
SCANS=4994
31.029173	64.19915
37.017628	397.43042
38.011627	89.0
39.032104	4693.753418
41.047169	2740.072266
43.026161	222.685593
50.02153	1692.281372
51.029228	8839.601562
52.000675	70.049492
52.105484	27.039831
53.0084	488.544128
53.040123	57.766441
53.044464	613.933044
55.023525	2616.387451
55.03492	139.188309
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63.027241	45.905254
65.042625	16947.654297
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66.012772	86.502708
66.050186	450.260681
67.057922	6252.132812
68.030403	164.225082
68.053642	277.074249
68.986107	69.93
68.999214	150.954742
69.036964	1320.653809
70.068459	147.820175
77.011147	60.920338
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77.041008	77591.875
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84.960815	607.614929
92.026611	123.990341
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105.034073	265.660828
105.042068	143.612534
105.045265	180.614365
107.012634	2857.503174
109.029602	655.094238
109.064781	141.060333
110.036461	1405.666382
110.061691	59.447796
111.045311	252.828323
118.965172	73.368134
120.979324	107.034409
121.02668	135.499237
121.038124	822.580688
122.030273	68.681358
123.042923	16370.18457
123.080589	39.407967
125.02182	17757.763672
128.95787	122.563049
130.974564	112.020508
131.975372	50.263729
139.035599	463.2836
139.039474	131.768967
139.048004	161.028992
140.044708	31116.773438
140.804733	31.184069
146.956665	494.531494
153.050491	54.144238
154.05867	504.484039
167.033096	76.522034
174.962341	152.264908
181.04599	88.295975
183.064789	82.7761
184.108612	71.825592
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431704
PEPMASS=271.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431704
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431704
SCANS=4996
36.357407	14.491531
39.839561	11.322363
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197.092056	1405.392212
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198.087692	43.252506
198.099289	231.252838
201.12471	322.117279
209.092514	202.045959
211.108612	282.80658
213.123352	888.045044
214.130737	27.212385
224.116989	45.181927
225.123901	136.923935
253.144089	37.174885
253.154999	1746.09668
254.161407	37.405937
271.169769	148.216019
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431705
PEPMASS=111.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=CC=C1O
INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431705
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431705
SCANS=4997
30.289707	26.0
39.03307	54.0
39.5028	37.0
42.042572	327.0
50.022331	86.0
51.029404	186.0
53.027031	90.0
56.055149	69.0
62.019909	102.0
65.040619	119.0
65.044594	69.0
67.045578	333.0
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70.06929	75.0
70.63443	21.0
77.041611	87.0
79.043823	255.547165
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80.404373	22.0
82.052818	106.0
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88.09948	20.0
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93.032806	86.0
93.037567	88.0
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93.625633	27.0
94.063354	33.0
95.338326	29.0
96.06797	39.0
99.910736	29.0
101.880806	24.0
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298.272339	27.0
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367.454803	33.0
446.298431	27.0
491.162018	24.0
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726.990051	23.0
802.215454	39.0
805.74884	43.0
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912.789856	23.0
954.258911	20.0
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1034.564697	26.0
1132.870239	21.0
1171.709473	22.0
1267.567017	25.0
1293.034302	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431706
PEPMASS=167.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](C1=CC=CC=C1)C(OC)=O
INCHI=InChI=1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m1/s1
INCHIAUX=ITATYELQCJRCCK-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431706
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431706
SCANS=4998
21.151482	31.0
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688.173767	22.0
703.029846	23.0
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706.353577	21.0
711.836914	21.0
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726.971436	25.0
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735.442383	25.0
750.121704	27.0
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780.061584	23.0
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900.520142	21.0
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1021.36084	31.0
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1125.579468	21.0
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1222.692261	21.0
1234.259766	30.0
1235.234009	28.0
1247.041626	21.0
1275.93396	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431707
PEPMASS=289.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431707
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431707
SCANS=4999
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262.126221	88.0
271.203461	36.0
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613.317749	29.0
698.044556	31.0
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841.492737	24.0
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1001.183228	31.0
1033.622437	25.0
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1095.459229	26.0
1107.942993	38.0
1123.647095	31.0
1223.089111	27.0
1267.036621	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431709
PEPMASS=295.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431709
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431709
SCANS=5002
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295.176117	595749.6875
295.197296	23963.845703
295.630737	1434.887817
295.64563	1589.449951
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431710
PEPMASS=683.444
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
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INCHIAUX=OTARGXALISIKJG-JHOSVMKISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431710
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431710
SCANS=5004
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683.443176	22485.152344
684.406311	139.210236
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431711
PEPMASS=611.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-36(43)17-14-28(5)31-15-16-32-37-33(24-35(42)39(31,32)7)38(6)20-18-30(40)22-29(38)23-34(37)41/h10,12,19,28-33,35,37,40,42H,8-9,11,13-18,20-24H2,1-7H3/t28-,29+,30-,31-,32+,33+,35+,37+,38+,39-/m1/s1
INCHIAUX=LWHFPFLVYIQTLD-SDPRSWBBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431711
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431711
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400.985565	349.3237
407.28183	257.450836
424.314178	100.678612
628.490967	49.961113
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431713
PEPMASS=477.358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-23,25,27,30,32H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,25+,27+,28+,29-/m1/s1
INCHIAUX=QTFAUBHBZDUQMA-SPAXPBSKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431713
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431713
SCANS=5008
67.052933	73.0
95.085152	104.0
97.062912	74.0
99.044327	60.0
101.059631	67.0
107.084267	122.0
109.070076	98.0
121.063736	94.0
128.181564	59.0
131.088791	82.0
133.097015	79.0
137.094574	56.0
137.098038	78.0
141.092667	56.0
143.084991	384.588013
145.095932	78.0
145.19696	48.0
147.080261	78.0
147.114456	156.0
155.106949	56.0
157.103973	68.0
158.103546	118.0
159.116257	137.0
163.112457	107.0
165.093002	81.0
165.127243	58.0
169.093826	80.0
169.10202	413.0
173.09584	45.0
175.107208	79.0
180.0905	92.0
184.120789	96.0
185.092712	65.0
185.130295	353.121613
185.135452	241.878372
187.106308	86.0
193.100037	77.0
193.116486	44.0
197.12973	112.694115
197.138214	46.0
199.141296	197.0
199.152084	95.0
201.125031	104.0
204.099045	50.0
207.142365	92.0
209.13327	322.289459
209.152374	84.0
211.146454	646.599243
213.164047	67.0
219.115723	59.0
221.132996	159.0
223.12413	51.0
225.125687	201.0
225.149368	77.0
225.162766	421.0
227.142426	352.846466
229.157761	161.0
229.162567	95.0
234.194199	83.0
235.143845	98.0
235.150009	326.0
237.169205	89.0
239.142624	107.0
239.180771	123.0
239.19603	96.0
241.153336	67.0
243.138412	229.669235
245.1492	182.0
245.15567	709.942078
245.17067	51.0
247.169281	94.0
249.161987	163.0
251.179901	71.0
253.16011	1237.823975
253.199677	75.0
257.154297	219.0
259.168427	120.0
261.163483	75.0
265.160309	98.0
269.198822	72.0
271.171997	741.0
279.181244	68.0
283.208099	66.099998
285.189606	84.0
297.188293	433.666656
307.207367	83.0
307.243683	104.0
307.25235	116.0
311.202637	173.0
311.240753	142.0
315.233643	133.0
317.23111	1199.0
318.255554	53.0
333.222046	63.0
335.222473	59.0
335.241425	2689.951416
336.231567	105.41275
341.248108	275.515991
343.269409	50.0
353.250641	2856.796387
357.235962	69.0
367.259857	84.0
367.268555	136.0
370.219269	64.0
371.265472	654.972839
372.243835	92.0
381.281982	119.0
389.273834	130.3125
413.346283	92.0
423.329346	1626.626831
427.280334	44.0
429.898865	44.0
441.338959	766.094238
459.325623	51.0
459.348358	507.200012
460.358063	47.0
477.390594	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431715
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431715
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431715
SCANS=5010
38.014381	71.0
39.022655	965.627625
43.017597	15884.570312
43.024853	53.704498
43.314945	28.725506
43.497787	28.842922
50.014717	617.731323
51.022606	5610.604004
51.026814	100.470451
53.001995	490.890411
53.038162	1166.710327
55.01738	814.635193
62.015491	202.194382
63.023628	410.27536
65.037674	1391.42041
67.019012	97.137642
68.932449	80.547417
68.982788	73.548988
68.996819	4418.165039
72.936966	292.472809
77.038216	29016.898438
78.045296	493.688263
79.01796	147.374039
79.054184	4665.455078
81.033699	604.261353
83.049255	217.577927
89.039032	322.437073
89.939789	118.959557
93.033424	821.687439
106.988892	46.686626
107.049744	41858.429688
107.889046	34.255054
108.997971	41.940117
111.044891	1409.902344
126.101326	73.332809
134.03624	86.645401
134.992691	218.657425
135.044403	18341.880859
135.056107	40.273708
137.022354	282.748871
153.054626	5340.657227
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431717
PEPMASS=109.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC=C(O)C=C1
INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431717
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431717
SCANS=5012
37.007362	200.299484
37.008602	20.699228
38.016384	16.934587
39.022648	454.730652
39.025791	43.659237
41.038021	21.094206
50.014748	156.194031
50.014763	13.798989
51.023422	23.916708
51.994167	12.654924
53.002235	35.682686
55.934196	11.367441
57.93475	20.945084
61.006832	24.685204
62.014339	136.229767
62.01659	27.62945
65.003624	15.34005
65.038239	119.365524
67.989548	51.617817
72.935341	14.183615
74.014793	11.488896
89.037514	25.971163
91.054199	660.816467
91.054893	84.566467
98.962265	13.486939
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431718
PEPMASS=442.312
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-22,24,26,29-30,32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,24+,26+,27+,28-/m1/s1
INCHIAUX=ZVWCGEBGHOZNJY-KGFPTGMJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431718
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431718
SCANS=5013
91.054626	50.858086
95.085945	78.627472
117.070801	78.076469
119.085121	59.006779
127.07383	126.983093
127.077591	61.670517
143.08522	56.613922
145.101318	155.212021
155.086548	66.951309
159.118668	77.872719
161.095764	36.93573
175.110458	99.716003
177.127563	79.86689
184.118607	71.787491
185.154465	27.477991
189.162018	58.315498
197.131454	73.380775
199.146591	94.647514
201.125839	55.752953
207.115952	60.744541
209.131317	185.544022
214.167007	59.734745
223.152664	54.010136
227.145844	109.501099
235.151672	54.617065
241.163742	38.889492
243.138519	56.899452
243.178131	39.83572
245.154114	116.071114
251.181641	61.52948
253.157867	97.457581
261.160126	47.955837
275.183136	53.444183
279.216553	63.072872
287.207916	38.537712
293.191528	36.116669
307.244904	91.699677
317.230255	269.253113
335.240295	355.303436
353.252045	689.139099
371.263489	169.715485
383.262238	34.835514
407.302765	101.662064
425.309753	156.019058
443.320068	1388.864502
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431719
PEPMASS=423.888
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2-butanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-22,24,26,29-30,32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,24+,26+,27+,28-/m1/s1
INCHIAUX=ZVWCGEBGHOZNJY-KGFPTGMJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431719
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431719
SCANS=5014
67.054092	145.815399
81.070282	284.12204
83.086861	170.610779
85.065163	394.181305
91.054321	290.488464
93.070633	546.422424
95.085945	1551.593872
101.059769	400.337463
101.064072	158.853256
105.07019	387.453796
107.085518	634.856628
109.10218	496.152802
111.083	247.99205
117.069862	271.649109
119.085548	722.625122
121.065269	341.251312
121.101601	696.911133
123.079292	285.958191
123.114059	151.168839
123.118805	161.067307
125.095474	180.402832
127.075798	1951.688965
128.063507	246.387085
129.06926	221.745377
131.085251	483.180908
133.099731	279.2117
135.116486	453.38858
137.095123	539.229675
141.091461	162.153671
142.076797	232.875168
143.085342	1381.926392
145.100983	1176.187622
147.116287	594.001099
149.095825	320.781769
155.085632	921.255737
157.101028	1833.824463
159.078445	143.971207
159.115814	1387.497803
161.095032	290.43103
161.131714	429.963135
163.111511	636.545654
169.100113	1462.091187
171.116135	915.384094
173.1315	594.526245
175.112045	971.609802
177.125793	285.075439
179.085098	139.088501
181.100616	442.433228
181.122726	179.493484
183.115768	1494.5979
185.095886	215.742661
185.132477	1424.369751
187.110931	268.719574
189.125473	316.281616
191.142853	244.296097
193.102478	298.592682
193.123871	365.288971
195.116409	504.608643
195.138626	143.001434
197.097488	206.170975
197.131744	2073.005615
199.148239	1826.522827
201.127853	143.155579
201.163132	561.981995
203.144852	159.738541
207.117554	518.961304
207.136337	167.420731
209.132126	5933.638184
211.147507	4494.912598
212.15477	154.043961
213.126984	154.802368
213.164124	794.844666
215.144821	502.059021
215.177078	152.755692
217.160263	493.526886
219.113159	190.076782
219.140045	144.997284
220.125519	145.493484
221.132874	630.147705
223.147766	2039.090088
225.127106	850.428589
225.16481	1905.269653
227.143173	6741.703125
229.159164	2570.511963
233.129425	216.863708
235.148529	4473.794434
237.165451	831.083069
239.14183	355.570221
239.178299	792.86554
241.159851	1245.15686
243.13768	1236.136353
243.172867	790.624268
245.153809	4846.577637
247.14827	495.815399
249.164734	1185.752319
251.143707	146.568222
251.179611	962.374634
253.159882	6205.621094
255.175751	930.026428
257.154053	322.330109
259.170074	496.569702
261.161011	585.437134
261.186768	319.186737
263.181854	917.246277
265.162262	358.880035
265.197296	189.947876
267.177887	1291.412842
269.190826	393.35321
271.171539	5771.818848
272.178802	140.735336
275.180756	1200.037476
277.200378	245.140137
279.17749	915.808655
279.214691	408.656128
281.191193	930.2099
285.187531	1057.258545
289.198425	473.641144
291.216736	1001.174866
293.192474	1392.690308
293.22821	714.407715
297.188232	1019.296082
298.184753	148.805466
299.203766	340.958954
302.208771	204.640381
307.245667	1138.961792
309.224884	343.937561
311.20459	900.110107
311.241516	413.679077
317.213074	190.008667
317.230408	13018.641602
325.217072	253.137329
325.256561	427.04422
329.250031	215.174438
335.241608	50470.886719
344.23465	175.794785
351.238281	284.154175
353.252563	42086.269531
357.244934	282.80896
369.249176	365.145966
371.263153	23287.171875
383.255188	171.913223
383.266876	258.025665
389.274048	8059.59082
407.298584	629.465454
425.308472	21735.285156
443.318481	65583.6875
461.301941	157.943924
461.328583	22551.820312
479.337036	1768.084106
496.362305	1082.061279
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431721
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-22,24,26,29-30,32H,5-15H2,1-4H3/t16-,17+,18?,19-,20-,21+,22+,24+,26+,27+,28-/m1/s1
INCHIAUX=ZVWCGEBGHOZNJY-KGFPTGMJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431721
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431721
SCANS=5016
81.067863	98.366768
83.048103	64.518494
85.064209	65.50975
91.054337	82.736023
93.06987	117.644753
95.086044	267.494415
101.06028	149.151245
105.070251	91.453934
107.085854	151.939743
109.064529	71.075691
109.102036	163.320145
111.081802	58.225571
119.085312	121.613289
121.065529	98.036842
121.101555	203.027237
123.081833	149.508987
127.075043	496.261414
131.083267	113.90435
133.102753	138.579193
135.080017	54.245003
135.117142	167.823242
137.09523	81.012215
141.069077	163.164917
141.091644	55.075306
143.084488	196.672775
145.100067	280.766937
147.116608	80.508217
149.095856	62.562675
149.132629	72.108253
155.084854	153.754028
157.100616	388.26947
159.114685	191.429001
161.133377	88.232079
163.111542	165.980286
167.086182	78.723267
169.100555	494.844238
171.116119	238.178085
173.094986	76.810104
173.130692	102.96479
175.110321	201.265228
179.084122	92.18399
181.101059	102.023636
183.116135	307.693298
185.132156	297.683136
187.11171	133.379425
187.146378	103.686569
189.126724	199.976395
191.141479	51.891727
193.100616	138.316101
197.13179	353.246979
199.112595	56.580292
199.146835	385.503723
209.133209	1092.581787
211.148087	943.364685
213.161377	64.590508
213.16478	195.518188
215.141846	140.003799
217.160812	56.027145
220.127045	57.080624
221.13353	103.083382
223.143494	201.323059
223.150482	397.779785
225.125046	54.755421
225.131805	94.051796
225.163544	776.609009
227.143494	1375.89978
227.150482	57.687618
229.158173	277.394684
229.162262	149.700333
235.147018	767.708862
237.164536	131.490921
239.145309	108.596596
239.179352	157.408768
241.159576	282.116852
243.137787	239.534302
243.174637	233.593933
245.153198	366.928802
245.184357	50.281208
247.151306	77.743919
249.164505	274.757416
251.183075	248.435577
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257.151306	56.330429
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263.179993	290.799255
265.161194	93.052162
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267.177521	308.814941
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279.177155	412.266022
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285.18634	127.224785
291.211334	258.64444
291.221375	63.826244
293.191559	328.480652
293.229614	116.552666
297.18631	112.713165
297.194336	64.475937
307.245422	257.359375
309.226532	107.330956
311.202911	106.07531
311.242218	55.992607
317.230835	2542.356445
318.231171	108.010178
325.217682	61.943905
325.253723	92.837341
329.253784	131.430511
335.241089	7875.51123
335.26004	64.337021
336.248901	262.528259
351.235291	55.941174
353.252441	4676.403809
354.246307	79.209686
369.251038	121.8713
371.244934	68.437408
371.264008	1945.891113
383.258942	168.009186
389.273529	424.250275
407.300537	218.969406
425.308502	2119.018311
426.318634	81.759277
443.293793	61.590137
443.318237	5452.099121
461.330597	1148.67395
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431726
PEPMASS=668.544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H76O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-37,39,41,44-45,47H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,39+,41+,42+,43-/m1/s1
INCHIAUX=GFNFEYNAQIFFME-JXMSYLGRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431726
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431726
SCANS=5024
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175.110458	974.539062
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183.116882	624.701477
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221.132812	724.742188
223.148315	1650.031006
225.128143	893.948181
225.163239	1538.552246
225.258499	1191.167603
227.14267	11180.896484
231.17598	264.536835
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243.138779	1134.591309
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253.159714	9500.0
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265.160828	416.654968
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275.182373	1731.391479
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279.176361	2185.838135
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293.192017	3109.608643
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297.188019	885.142639
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317.230255	28972.316406
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318.316162	223.39978
319.245972	199.646927
325.255066	736.24176
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335.207031	187.875336
335.216797	353.719879
335.241669	122379.210938
335.264496	151.770584
351.236481	134.59761
353.228973	171.032303
353.25235	88341.664062
353.27478	132.160141
354.233459	225.478836
371.239441	169.910522
371.263214	65860.757812
389.273071	12022.326172
409.277985	3613.133789
411.297119	517.299683
427.286957	5734.230469
428.274353	147.93486
445.297577	39218.164062
463.282562	174.040878
463.307465	9175.079102
633.523682	5183.22998
651.50824	397.491516
651.535156	29224.435547
669.466248	157.219635
669.483704	164.844681
669.546875	139111.421875
670.261658	527.571106
670.520203	354.593689
687.521851	286.423737
687.537109	165.695663
687.558105	76275.328125
705.569031	11111.632812
722.596008	41873.414062
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431728
PEPMASS=705.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C43H76O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-49-30-34(29-44)50-40(48)22-19-31(2)35-20-21-36-41-37(28-39(47)43(35,36)4)42(3)24-23-33(45)26-32(42)27-38(41)46/h31-37,39,41,44-45,47H,5-30H2,1-4H3/t31-,32+,33-,34+,35-,36+,37+,39+,41+,42+,43-/m1/s1
INCHIAUX=GFNFEYNAQIFFME-JXMSYLGRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431728
SCANS=5026
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335.241669	122379.210938
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353.228973	171.032303
353.25235	88341.664062
353.27478	132.160141
354.233459	225.478836
371.239441	169.910522
371.263214	65860.757812
389.273071	12022.326172
409.277985	3613.133789
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427.286957	5734.230469
428.274353	147.93486
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463.282562	174.040878
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633.523682	5183.22998
651.50824	397.491516
651.535156	29224.435547
669.466248	157.219635
669.483704	164.844681
669.546875	139111.421875
670.261658	527.571106
670.520203	354.593689
687.521851	286.423737
687.537109	165.695663
687.558105	76275.328125
705.569031	11111.632812
722.596008	41873.414062
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431731
PEPMASS=538.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_lauryl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YPFPGRPVLWFWCJ-LBHGDFEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431731
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431731
SCANS=5030
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427.358643	89.207848
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440.371735	74.038437
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479.38974	341.69223
521.40332	99.654747
521.434387	13269.589844
539.444946	8861.068359
557.424866	62.494289
557.455444	8586.433594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431732
PEPMASS=520.016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_lauryl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YPFPGRPVLWFWCJ-LBHGDFEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431732
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431732
SCANS=5031
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133.09993	62.709393
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159.11525	341.99649
163.111221	211.401764
169.099243	327.066956
171.115326	243.292419
173.131927	159.23938
175.112671	212.90387
177.128525	188.364716
181.09761	61.162865
183.115982	462.601196
185.132401	353.094025
187.109558	74.388153
187.146179	151.138229
191.141281	113.98613
193.118134	71.614937
195.114716	96.425758
195.134842	70.405426
197.131989	388.990387
199.147751	433.036133
201.127884	101.703888
203.144547	140.641571
207.11644	62.935822
209.120865	66.08596
209.131332	1035.078735
211.147552	1667.27771
211.163254	75.590416
213.162888	294.183197
215.140198	136.202805
215.145569	135.954407
217.15477	112.597176
221.132584	198.26828
223.147995	476.29364
225.127884	397.345123
225.163971	1065.347168
227.14296	1317.636719
229.15921	1303.799561
235.148071	930.229065
237.164413	151.729126
239.143906	187.3508
239.180618	216.820404
241.159256	279.067535
243.138199	261.249603
243.174347	233.210846
245.15329	1044.011597
247.149384	119.975258
249.1633	346.319885
249.16629	245.209244
251.177734	195.870209
253.145752	63.116398
253.159271	2047.248779
253.194687	159.004501
257.154297	76.27536
259.172089	176.055969
261.15271	73.505554
261.164581	195.920593
261.184021	63.630936
263.178162	190.196976
265.161041	157.75647
267.173218	193.005936
267.177399	190.277328
269.196289	126.988014
269.251221	68.014389
271.171356	1859.939575
275.181824	199.003052
277.198792	124.500099
279.176544	307.412231
279.182953	104.409111
279.208496	72.075554
281.19165	221.362442
283.170471	113.009544
285.187103	294.294434
289.200012	67.746689
291.214355	198.86322
293.192108	238.876602
293.228943	147.630615
297.184204	263.252472
307.243256	414.365021
311.203827	200.257462
311.241821	116.754112
317.229736	3196.795166
317.245453	120.064651
318.227142	134.071533
325.256439	152.562424
335.221436	91.860451
335.241638	16125.022461
335.264282	69.234337
351.236176	89.014679
353.230591	63.444817
353.25177	15354.582031
353.271667	109.7043
353.277039	66.901543
361.307861	98.332916
371.244293	116.752853
371.26239	7683.820312
389.272583	2811.007324
395.32666	66.848297
413.346405	235.55899
427.358643	89.207848
439.358154	1420.653442
440.371735	74.038437
453.373291	170.427505
465.375458	191.206802
479.38974	341.69223
521.40332	99.654747
521.434387	13269.589844
539.444946	8861.068359
557.424866	62.494289
557.455444	8586.433594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431734
PEPMASS=575.466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C36H62O5/c1-5-6-7-8-9-10-11-12-13-14-21-41-33(40)18-15-25(2)28-16-17-29-34-30(24-32(39)36(28,29)4)35(3)20-19-27(37)22-26(35)23-31(34)38/h25-30,32,34,37,39H,5-24H2,1-4H3/t25-,26+,27-,28-,29+,30+,32+,34+,35+,36-/m1/s1
INCHIAUX=YPFPGRPVLWFWCJ-LBHGDFEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431734
SCANS=5033
22.949383	35.0
26.343435	31.0
34.901787	26.0
41.010277	41.0
50.901306	22.0
54.54163	29.0
63.617447	23.0
70.576263	37.0
79.537544	29.0
84.519852	31.0
85.054977	29.0
89.684608	24.0
91.759727	24.0
92.183655	24.0
101.060623	88.0
112.336952	23.0
116.267189	26.0
120.499886	38.0
122.090706	25.0
130.330765	30.0
144.210693	24.0
157.100266	96.0
171.0793	92.0
195.116653	76.0
202.90686	25.0
209.125259	61.0
210.138138	88.0
210.694901	31.0
215.142212	67.0
215.175507	73.0
220.29451	27.0
225.161209	69.0
225.167145	98.0
227.139145	77.0
229.154099	85.0
235.150742	265.0
243.134003	35.0
245.153671	88.0
247.152222	61.0
249.14798	39.0
251.181473	73.0
253.158859	141.0
256.52652	26.0
259.169312	39.0
260.101013	25.0
260.178986	90.0
261.163513	129.0
269.412567	25.0
271.169403	86.0
279.1763	92.0
307.214294	90.0
307.243683	55.0
312.208252	43.0
317.228394	153.0
318.480896	36.0
318.611206	44.0
325.25528	95.0
334.8685	41.0
335.230255	98.0
335.241394	924.229065
335.291138	27.0
353.237793	60.0
353.252136	1267.122681
353.297119	54.0
354.261444	89.0
358.294128	107.0
367.513275	39.0
371.245117	34.0
371.259552	276.0
371.292633	38.0
374.411377	23.0
389.267578	62.0
439.359619	91.0
457.283173	24.0
516.051025	27.0
521.133301	32.0
521.437317	604.947388
521.491455	24.0
536.24176	27.0
539.40625	67.0
539.451172	597.0
557.455566	172.0
557.467712	52.0
570.832458	28.0
575.429077	38.0
575.452759	61.0
578.889893	23.0
584.878113	23.0
629.356323	26.0
663.188843	28.0
664.014954	27.0
685.952393	29.0
740.656311	23.0
746.850342	30.0
774.518066	29.0
838.700195	25.0
896.388367	23.0
902.807068	26.0
933.47644	34.0
984.552612	24.0
1079.939087	28.0
1100.518066	23.0
1103.944458	49.0
1150.858032	23.0
1157.085327	29.0
1204.394165	37.0
1204.962646	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431736
PEPMASS=449.939
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1-hepatanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H52O5/c1-5-6-7-8-9-16-36-28(35)13-10-20(2)23-11-12-24-29-25(19-27(34)31(23,24)4)30(3)15-14-22(32)17-21(30)18-26(29)33/h20-25,27,29,32,34H,5-19H2,1-4H3/t20-,21+,22-,23-,24+,25+,27+,29+,30+,31-/m1/s1
INCHIAUX=ZMVODNFHWWNPKT-PDYRNLTESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431736
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431736
SCANS=5036
21.650021	27.0
22.215139	37.0
61.294628	21.0
81.070709	60.0
82.060722	21.0
83.046852	67.0
89.056717	98.0
96.603653	21.0
103.039124	90.0
109.10305	81.0
131.086533	55.0
133.087082	156.0
133.100433	65.0
143.083755	96.0
145.100677	50.0
149.087723	46.0
151.095444	71.0
157.101501	101.0
158.907227	25.0
169.102005	177.0
172.335983	25.0
177.111832	58.0
181.099533	94.0
183.111374	84.0
191.092529	124.0
193.099152	158.0
196.122681	82.0
197.967529	21.0
199.150696	92.0
205.101089	77.0
208.951218	93.0
209.127045	261.0
209.133484	108.0
210.248276	21.0
211.147995	302.0
214.826828	21.0
223.14772	66.0
225.16478	157.0
226.13649	27.0
226.706619	27.0
227.141235	71.37719
229.15332	48.0
229.155777	46.0
229.159317	123.0
230.407486	54.0
233.130859	60.0
235.143433	43.0
235.150986	86.0
239.139572	61.0
239.152802	373.151276
239.174667	78.0
241.193176	58.0
245.155212	111.0
249.167084	138.0
252.81987	34.0
253.15863	442.922302
253.729065	39.0
271.172607	182.0
280.182861	54.0
291.206329	46.0
297.187195	38.0
304.215881	94.0
307.245422	51.0
317.23114	488.0
317.309235	44.0
335.222473	60.0
335.238892	843.648438
335.278473	84.0
340.463623	23.0
343.268066	110.0
357.286316	71.0
369.285126	160.0
398.773773	46.0
403.448975	20.0
407.341797	78.330643
443.260986	31.0
451.283752	37.0
451.354706	377.1875
451.366394	304.0
456.19516	35.0
464.065796	36.0
470.440308	29.0
516.102539	21.0
523.469299	21.0
526.980896	28.0
527.510986	31.0
578.023682	21.0
644.120605	22.0
652.990723	21.0
700.103333	29.0
724.776306	21.0
783.158264	21.0
899.164307	23.0
940.104919	22.0
1064.193726	30.0
1109.015015	31.0
1122.391724	21.0
1144.296997	31.0
1176.355225	25.0
1184.799805	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431743
PEPMASS=491.374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O5/c1-6-7-8-19(3)35-27(34)12-9-18(2)22-10-11-23-28-24(17-26(33)30(22,23)5)29(4)14-13-21(31)15-20(29)16-25(28)32/h18-24,26,28,31,33H,6-17H2,1-5H3/t18-,19+,20+,21-,22-,23+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=KMXWHKLQWMFDTH-BEPGCZCQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431743
SCANS=5044
20.634743	22.0
29.804777	29.0
65.694443	21.0
81.070709	84.0
103.824837	41.0
117.820274	22.0
120.089752	82.0
130.156235	60.0
137.13385	40.0
141.665161	26.0
167.298569	27.0
171.11673	48.0
171.137375	83.0
185.604492	21.0
199.147919	68.0
246.15889	69.0
255.656494	39.0
286.469086	21.0
292.696686	20.0
317.233673	31.0
325.200104	36.0
327.124603	21.0
332.280731	23.0
347.280823	85.0
353.252899	190.0
359.275299	27.0
371.260315	65.0
414.255432	58.0
423.779724	23.0
442.860168	27.0
444.038177	23.0
455.788544	27.0
477.722626	21.0
491.299774	115.0
491.406921	56.0
492.345642	42.0
580.196289	21.0
585.859253	29.0
650.134644	22.0
722.220581	22.0
723.700928	39.0
730.551819	25.0
770.900574	21.0
791.615967	24.0
836.178833	25.0
841.942505	25.0
845.915161	21.0
847.023193	28.0
875.304199	21.0
907.104797	23.0
965.534729	23.0
1003.768494	21.0
1038.673706	30.0
1144.140137	21.0
1224.062866	23.0
1232.69751	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431747
PEPMASS=384.272
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_2-hydroxy-4-methoxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C25H40O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-19,21,23,26,28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,21+,23+,24+,25-/m1/s1
INCHIAUX=BCPZDSVCYKERMU-CDKLUHQYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431747
SCANS=5049
73.063606	69.202271
115.077484	114.093712
121.102264	98.677971
125.096519	75.082367
135.080551	63.715366
135.116806	41.913853
145.100586	110.655411
147.116165	61.187283
155.108185	44.329597
157.100937	192.400604
159.115448	155.936264
177.122849	61.131111
185.130569	334.981079
199.147903	273.051453
209.131454	120.408325
209.15329	121.704697
211.142761	58.622284
223.147369	152.086792
227.144409	517.681885
229.161789	101.258438
245.15213	44.599243
249.163544	80.4869
251.182434	49.329597
253.160004	797.661194
255.17746	69.400757
257.157227	93.498108
259.170319	503.462189
261.164124	40.471916
267.174408	107.104919
275.180573	119.853897
282.198151	82.569267
285.187744	724.104309
285.697021	26.014988
293.195282	54.486904
293.226349	55.973808
299.204681	193.608414
311.208679	217.715363
317.233826	444.677399
325.217377	113.355789
335.241058	2250.668701
353.25116	1284.351196
367.253967	143.92067
367.267029	2311.223633
385.278198	2480.945068
403.287445	1255.030029
437.201691	147.404388
437.229034	58.27343
437.258728	87.297821
438.19931	184.722534
438.328979	101.430733
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431750
PEPMASS=518.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C33H46O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-26,28,31,34,36H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,28+,31+,32+,33-/m1/s1
INCHIAUX=SZGSPGLTTHKROS-XJILQMQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431750
SCANS=5052
121.064629	125.546677
137.096878	82.667419
149.05867	411.151062
169.09671	61.886105
195.114716	53.061504
197.130783	221.020538
251.187729	66.209572
279.211212	56.123005
335.240601	454.220917
351.241272	86.596809
353.251862	643.295837
370.255859	106.266998
501.297302	374.078613
519.311646	614.893982
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431751
PEPMASS=499.88
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_methyl 4-hydroxyphenylacetate [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C33H46O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-26,28,31,34,36H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,28+,31+,32+,33-/m1/s1
INCHIAUX=SZGSPGLTTHKROS-XJILQMQOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431751
SCANS=5053
77.038284	644.410889
81.069221	433.501068
85.064835	486.409149
91.05423	1056.131592
93.07045	962.33606
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431759
PEPMASS=513.881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H48O10/c1-15(4-7-25(37)40-14-23(35)28(39)27(38)22(34)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(32)10-16(29)11-21(26)33/h15-20,22,24,26-28,31-32,34,36,38-39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,22-,24+,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=YHGMVZSARDHQSS-CTWJWRABSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431759
SCANS=5063
99.044334	64.164383
199.060806	336.222565
335.242218	273.005341
351.236328	153.325348
371.261658	198.753433
479.281555	163.229431
497.295135	532.478943
515.299377	408.837372
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431764
PEPMASS=478.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H47NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-21,23,25,30,32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,23+,25+,27+,28-/m1/s1
INCHIAUX=ZUSQHOUYFBUDST-MKJFDHOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431764
SCANS=5069
72.080475	4482.359863
73.064949	929.794678
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81.068542	332.782715
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90.091507	17794.75
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100.077019	1505.302246
105.070175	878.614868
107.084412	317.608154
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109.065117	301.596954
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131.086014	1238.196777
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142.078003	337.038361
143.085312	1109.102051
144.102112	230.028503
145.10112	1076.930664
147.116913	1176.365112
149.097458	349.666046
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155.085007	755.139648
157.10083	2173.921387
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161.09494	330.524902
161.130402	377.542053
163.111115	565.177429
165.128387	181.381805
168.091812	207.88089
169.101257	1487.646973
171.115784	1082.280396
172.132156	1512.259399
175.11171	1002.002075
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181.099106	590.481567
183.114639	1480.109863
185.096619	572.643066
185.131851	1676.887451
187.109909	351.0401
187.149246	303.847656
189.124969	489.419006
191.14003	174.015121
193.102051	359.93457
194.10817	289.390656
195.114578	842.718994
197.132187	2128.13916
199.108932	204.664581
199.147919	3562.519775
203.142517	292.810059
207.115952	401.986847
209.131561	4391.083496
211.110886	203.979218
211.14859	2442.046875
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213.162613	969.407654
215.142944	468.402405
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217.15834	741.125305
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223.147507	2317.659668
225.125778	1146.205811
225.165024	1694.671143
227.14299	6910.286133
229.158981	932.544617
231.172485	222.1922
235.148361	2606.818604
237.164291	776.523438
239.144348	560.684631
239.180466	615.041321
241.159775	1854.374512
243.13858	1133.050049
243.174393	580.982361
245.153229	721.91571
247.143158	185.949066
247.151489	377.631897
249.163971	801.059204
251.181198	899.530945
252.175064	256.291443
253.159897	3719.082764
255.174698	448.88504
257.155762	275.581146
261.164246	1162.715454
263.179626	952.333557
265.16156	327.098053
265.196716	494.943085
267.175079	1069.11853
269.190338	392.485352
270.189362	476.495789
271.170227	406.946442
275.181427	880.794067
277.196259	423.16333
279.176178	1018.523621
281.192657	1213.123657
285.186005	383.351868
289.192657	202.77504
289.201141	182.569473
291.214203	1085.268311
293.193665	1453.28418
293.228394	1095.769897
297.186584	332.13266
302.205261	266.013275
307.206238	323.116608
307.244843	864.481995
309.219604	274.531799
311.206726	314.198242
311.240387	441.188873
317.230347	7276.432129
325.219208	298.069275
325.254608	483.050629
334.256195	646.24939
335.241425	23434.119141
351.238129	189.427444
352.267639	3609.65625
353.252777	10564.50293
370.279266	2766.659424
371.262177	2514.67627
388.289246	1668.933838
406.313629	204.4189
407.299744	784.042236
424.324402	9148.71875
425.305237	194.054642
425.309174	255.619186
442.310364	187.813828
442.334686	32452.253906
460.312775	236.387009
460.344696	92555.148438
460.372131	173.943314
460.93811	316.364105
478.327637	206.069122
478.354065	44706.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431765
PEPMASS=486.335
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YARBIJTYTRLWCK-OZLYSVTHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431765
SCANS=5071
77.03849	136.670273
79.054298	99.892578
81.07	1029.578247
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115.055077	91.277008
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117.091805	662.383972
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121.06559	260.362457
121.101433	522.100952
123.0811	302.50824
125.095428	147.73111
127.055923	107.010353
128.062164	131.341263
129.069534	234.602066
131.085403	586.489136
133.102066	319.526733
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143.08522	859.749146
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149.095871	328.32666
149.131958	184.367981
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289.195801	204.822266
291.19693	111.300514
291.213623	793.541321
293.192993	1374.419434
293.227936	463.535339
297.187714	714.762939
299.205414	103.849731
307.243958	744.121338
309.225372	204.465988
311.205597	610.713745
311.243073	143.59549
317.23053	9726.322266
325.256775	513.878784
335.24176	44570.613281
343.228485	251.753494
343.233856	104.665649
343.267914	151.987427
353.252472	32321.931641
369.249054	99.967651
371.263367	18052.580078
389.273773	2594.490479
415.287903	94.927689
451.323242	5480.672363
469.333252	10380.426758
487.343323	17531.261719
505.353241	2634.489502
523.363464	3394.005371
524.359009	152.825089
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431767
PEPMASS=523.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(O)CCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YARBIJTYTRLWCK-OZLYSVTHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431767
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317.23053	9726.322266
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343.228485	251.753494
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353.252472	32321.931641
369.249054	99.967651
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389.273773	2594.490479
415.287903	94.927689
451.323242	5480.672363
469.333252	10380.426758
487.343323	17531.261719
505.353241	2634.489502
523.363464	3394.005371
524.359009	152.825089
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431771
PEPMASS=477.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H44O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-22,24,26,29-30,32H,6-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,24+,26+,27+,28-/m1/s1
INCHIAUX=DVHIWXVCXHMDOA-LBGKZJOJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431771
SCANS=5078
71.048149	154.312897
79.053917	322.803864
81.070496	351.838623
83.084923	352.049683
85.064789	308.12677
91.055069	292.132996
93.070549	1199.429932
95.085617	1536.526489
97.064873	192.565857
99.044685	328.589966
101.06015	807.015015
105.070137	712.338806
107.086128	928.783813
109.06694	279.094879
109.102104	689.796997
111.080551	304.145874
115.055763	259.035583
117.070183	157.052765
119.08564	1121.929321
121.065742	438.410858
121.102066	1243.063354
123.081024	954.859558
125.059799	284.795441
128.063248	176.377274
131.086365	944.138367
133.10144	994.115601
135.080292	273.992401
135.117462	401.4086
137.095886	771.796631
141.069016	240.798477
141.090378	154.646301
142.076797	281.453308
143.085724	3593.104004
145.101349	2304.364502
147.117249	568.23175
149.096863	425.243622
149.133148	260.846924
155.084473	761.746216
157.101318	2591.867676
159.080475	227.301743
159.116989	1658.703491
161.133804	185.907532
163.111511	809.906494
169.100754	1816.444702
171.115585	1578.467773
173.095901	309.770996
173.131378	822.218872
175.111053	1006.86499
175.148468	321.839996
177.12587	384.998474
181.099457	519.788391
181.122009	171.56955
183.116455	2544.679443
185.095428	170.982025
185.131958	2070.443359
187.110382	439.075409
187.147476	198.825455
189.126633	290.720612
191.142395	214.713181
193.099594	522.709167
193.121796	912.302917
195.115891	745.864258
195.13739	486.164459
197.13176	1947.704224
199.110733	192.255798
199.147369	2281.06958
201.165909	224.074081
203.142883	370.854919
207.114517	427.776001
207.137482	176.115967
209.132034	4349.717773
211.148132	2326.627197
213.12616	232.572968
213.162766	913.86615
215.143326	608.528137
217.159134	431.961761
220.125473	211.403839
221.133514	700.231628
223.148743	1314.235352
225.127197	731.419861
225.163635	3167.577148
227.143387	4879.743652
229.159302	959.969849
231.175644	218.38707
233.153687	176.834122
235.148956	4565.234863
237.166534	482.155914
239.145447	642.178406
239.179504	727.711609
241.16011	1279.840698
243.138672	1701.320312
243.175537	912.356262
245.154251	10343.985352
247.148972	539.981201
249.164917	1213.664185
251.181091	1062.319946
253.160263	4996.64502
255.176376	613.595581
257.151459	349.38385
257.157654	295.179688
259.171112	984.283325
261.165405	959.434937
261.185699	311.05777
263.181458	596.005432
265.158813	249.105759
265.197235	203.631271
267.176086	1057.210327
269.191864	424.423615
271.1716	13701.80957
273.189728	184.474426
275.180206	897.234558
277.197174	340.737366
279.178223	1019.085327
279.212402	287.809052
281.192139	776.015381
283.169159	467.250854
285.187988	2845.434326
289.193848	161.702347
291.21225	394.634003
291.218964	268.993256
293.190033	448.388824
293.195526	1083.874756
293.228638	746.913208
297.188599	4242.794922
299.204742	357.127075
307.245453	1210.183838
309.187103	355.765015
311.204376	2564.210693
311.241486	211.758255
317.230316	8083.677246
323.201904	186.161285
325.25528	666.90686
333.224213	476.701477
335.241821	31710.345703
336.232788	197.26651
343.265991	158.789062
351.237946	927.351074
353.228485	212.314575
353.252716	64193.734375
363.237915	333.868195
369.245728	544.391724
371.263306	29829.443359
387.256256	537.105408
387.270203	194.775726
389.273468	10411.102539
405.282654	1628.776245
423.292908	2710.727295
441.302765	7818.529785
459.313019	5964.676758
477.318573	406.819305
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431773
PEPMASS=486.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O7/c1-18(7-10-27(36)37-13-5-4-6-21(33)17-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(32)14-19(29)15-25(28)34/h18-24,26,28,31-33,35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=CBCQHZDLIAYNDB-OZLYSVTHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431773
SCANS=5081
81.069824	490.97757
95.083847	318.905426
99.079933	283.473969
109.101273	48.89447
117.091812	436.822083
125.09613	81.488914
133.103378	166.101791
148.118652	73.862946
151.110336	68.950035
157.100693	411.331299
159.115021	136.968475
169.09668	76.16671
183.114029	201.266632
185.131073	276.398071
197.13208	428.296051
209.13089	905.397827
213.163452	380.207336
225.178116	59.109272
227.144531	1480.315063
235.147461	1010.070007
237.165497	201.108643
243.135101	180.966614
243.17482	106.618492
245.153961	724.044739
251.180954	133.562912
253.159943	1425.026611
253.194992	91.188889
255.178268	97.107399
263.182343	233.288803
271.171082	1197.241577
275.180542	117.377769
279.175903	172.916641
285.187103	189.200897
288.191803	41.32407
307.244476	335.336426
311.204407	196.27533
317.229889	2439.78125
335.241211	9335.504883
343.264435	40.300026
353.252655	10127.803711
371.264832	4280.307129
389.274506	1579.317505
451.320251	369.611755
469.331635	2337.144775
487.342194	2897.852783
488.333252	113.266632
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431774
PEPMASS=467.913
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O7/c1-18(7-10-27(36)37-13-5-4-6-21(33)17-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(32)14-19(29)15-25(28)34/h18-24,26,28,31-33,35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=CBCQHZDLIAYNDB-OZLYSVTHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431774
SCANS=5082
81.069824	490.97757
95.083847	318.905426
99.079933	283.473969
109.101273	48.89447
117.091812	436.822083
125.09613	81.488914
133.103378	166.101791
148.118652	73.862946
151.110336	68.950035
157.100693	411.331299
159.115021	136.968475
169.09668	76.16671
183.114029	201.266632
185.131073	276.398071
197.13208	428.296051
209.13089	905.397827
213.163452	380.207336
225.178116	59.109272
227.144531	1480.315063
235.147461	1010.070007
237.165497	201.108643
243.135101	180.966614
243.17482	106.618492
245.153961	724.044739
251.180954	133.562912
253.159943	1425.026611
253.194992	91.188889
255.178268	97.107399
263.182343	233.288803
271.171082	1197.241577
275.180542	117.377769
279.175903	172.916641
285.187103	189.200897
288.191803	41.32407
307.244476	335.336426
311.204407	196.27533
317.229889	2439.78125
335.241211	9335.504883
343.264435	40.300026
353.252655	10127.803711
371.264832	4280.307129
389.274506	1579.317505
451.320251	369.611755
469.331635	2337.144775
487.342194	2897.852783
488.333252	113.266632
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431776
PEPMASS=523.362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H50O7/c1-18(7-10-27(36)37-13-5-4-6-21(33)17-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(32)14-19(29)15-25(28)34/h18-24,26,28,31-33,35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=CBCQHZDLIAYNDB-OZLYSVTHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431776
SCANS=5084
81.069824	490.97757
95.083847	318.905426
99.079933	283.473969
109.101273	48.89447
117.091812	436.822083
125.09613	81.488914
133.103378	166.101791
148.118652	73.862946
151.110336	68.950035
157.100693	411.331299
159.115021	136.968475
169.09668	76.16671
183.114029	201.266632
185.131073	276.398071
197.13208	428.296051
209.13089	905.397827
213.163452	380.207336
225.178116	59.109272
227.144531	1480.315063
235.147461	1010.070007
237.165497	201.108643
243.135101	180.966614
243.17482	106.618492
245.153961	724.044739
251.180954	133.562912
253.159943	1425.026611
253.194992	91.188889
255.178268	97.107399
263.182343	233.288803
271.171082	1197.241577
275.180542	117.377769
279.175903	172.916641
285.187103	189.200897
288.191803	41.32407
307.244476	335.336426
311.204407	196.27533
317.229889	2439.78125
335.241211	9335.504883
343.264435	40.300026
353.252655	10127.803711
371.264832	4280.307129
389.274506	1579.317505
451.320251	369.611755
469.331635	2337.144775
487.342194	2897.852783
488.333252	113.266632
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431779
PEPMASS=428.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,3-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H44O6/c1-16(5-8-24(32)33-12-4-11-28)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(29)13-17(26)14-22(25)30/h16-21,23,25,28-29,31H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,23+,25+,26+,27-/m1/s1
INCHIAUX=QOHUKCOAYRAESW-BMBOTINNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431779
SCANS=5088
21.340326	33.0
53.908794	33.0
55.055836	73.0
67.05455	75.0
75.390388	31.0
85.064995	58.0
87.078819	29.0
90.831085	37.0
93.069664	67.0
95.077461	61.0
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101.061615	109.0
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113.061317	184.0
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133.100433	87.0
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143.056625	64.0
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157.100266	29.0
159.10257	102.0
159.113022	108.320221
160.08226	58.0
161.097519	59.0
169.100266	88.0
171.115448	69.0
177.126083	234.0
185.044403	58.0
186.096802	84.0
189.130814	38.0
194.109116	100.0
197.132248	311.387604
199.140961	75.0
199.149323	81.0
201.16362	73.0
210.135284	65.0
211.110443	73.0
211.147598	283.0
223.147736	86.0
225.168381	85.390755
227.148071	56.0
229.1586	203.0
235.154037	84.0
237.169205	65.0
239.177734	115.0
241.160202	130.0
243.177094	77.0
246.138779	71.0
251.189301	54.0
253.157761	162.0
253.196548	31.0
257.154327	35.0
259.169342	118.0
261.166687	62.0
263.181335	104.0
265.163544	102.0
267.172546	71.0
276.19696	28.0
280.214264	70.0
283.206848	43.0
293.192902	113.453331
293.229218	102.266991
307.255829	76.0
308.242432	88.0
309.218506	63.0
311.194427	79.0
311.237946	62.0
317.2323	321.720001
323.240509	71.0
327.226349	40.0
335.239929	1228.831299
337.196289	80.0
337.265137	62.0
344.238983	29.0
353.252625	568.457703
354.284454	79.0
359.252869	59.0
364.464905	29.0
389.569366	36.0
411.290314	1120.5
411.306824	94.0
412.205719	67.0
428.276154	45.0
429.285522	87.0
429.303497	1115.698364
429.324249	53.0
454.803345	37.0
458.805634	29.0
608.292419	34.0
678.712585	28.0
689.97937	31.0
715.884094	30.0
835.468567	29.0
956.124329	29.0
985.81311	35.0
1088.646118	32.0
1111.329346	37.0
1137.328857	38.0
1167.37793	42.0
1176.69043	29.0
1265.871338	38.0
1275.222656	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431780
PEPMASS=465.323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C27H44O6/c1-16(5-8-24(32)33-12-4-11-28)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(29)13-17(26)14-22(25)30/h16-21,23,25,28-29,31H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,23+,25+,26+,27-/m1/s1
INCHIAUX=QOHUKCOAYRAESW-BMBOTINNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431780
SCANS=5089
67.053886	263.859192
79.054443	404.159943
81.06913	625.458252
83.085831	292.292969
85.063606	387.397766
93.070259	1234.597168
95.085945	1483.653442
97.066223	170.841736
101.060226	925.925476
105.070068	760.512512
107.085953	997.241577
109.065788	184.820251
109.100906	778.327393
111.08213	222.180649
113.06076	406.54599
119.085297	1053.299561
119.089249	267.598541
121.064247	404.218964
121.101822	804.51825
123.081017	668.611084
125.094879	307.394806
129.069794	151.625824
131.085648	435.434021
133.10144	1028.378174
135.080063	393.326965
135.117203	569.696716
137.09494	222.379791
137.096054	437.167236
143.085297	1780.481812
145.100739	1456.756104
147.081345	359.785309
147.115784	1006.652832
149.095337	627.126526
149.132706	152.235367
155.0858	900.423035
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429.30368	19406.050781
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431782
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017431782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431782
SCANS=5091
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817.253723	25.0
909.040405	37.0
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997.601318	28.0
1244.482666	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431783
PEPMASS=395.859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_tetraethylene glycol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H42O6/c1-15(4-7-23(31)32-11-10-27)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,27-28,30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1
INCHIAUX=BANSWXROCSOFNN-UUGCEIAESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431783
SCANS=5092
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451.307495	722.188232
468.333557	389.883636
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431785
PEPMASS=451.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BANSWXROCSOFNN-UUGCEIAESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431785
SCANS=5094
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433.298492	9492.550781
451.307495	722.188232
468.333557	389.883636
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431787
PEPMASS=458.307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=UHENFHCFTROTGY-LBGKZJOJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431787
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431790
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017431790
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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353.252441	8970.663086
355.157227	222.949768
357.173645	819.702148
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371.263092	3533.413086
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381.17511	392.102905
383.190002	1113.887573
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477.265167	23358.195312
495.274841	34258.449219
513.285095	56445.785156
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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495.274841	34258.449219
513.285095	56445.785156
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431806
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431809
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017431809
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334.235138	75.311134
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443.261536	1271.573608
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479.282074	1471.94873
497.207275	64.781517
498.291077	70.195229
515.297363	196.96524
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431811
PEPMASS=580.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LJIAYYYDKWCWHT-XSQAYSBASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431811
SCANS=5127
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215.178726	102.248924
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241.158005	394.148438
243.175369	1641.727051
245.154419	236.71785
247.152664	69.697792
248.153198	72.606705
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251.172653	64.797768
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253.160065	81.493271
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261.166138	185.823044
263.182068	454.595795
265.159851	67.606705
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269.194214	167.957886
277.191101	94.222282
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293.192169	359.522705
293.232758	273.580872
297.18985	98.724434
297.225861	138.497849
307.247772	585.23114
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311.240784	60.900028
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321.184723	88.560013
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335.133118	67.373055
335.221741	107.245872
335.241791	9193.49707
353.252869	20929.994141
437.251984	42.211113
469.273224	129.963684
488.332916	78.85334
563.349304	2334.483887
581.361084	1899.79187
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431812
PEPMASS=561.935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=LJIAYYYDKWCWHT-XSQAYSBASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431812
SCANS=5128
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606.65332	24.0
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1275.44458	24.0
1286.529175	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431816
PEPMASS=462.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_hydroquinone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWOKVSZAFHSVBR-OKARMOIJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431816
SCANS=5133
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463.261963	315.0
463.287537	27861.693359
481.296753	31125.0
499.308777	640.0
516.331116	6221.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431818
PEPMASS=499.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWOKVSZAFHSVBR-OKARMOIJSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431818
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481.296753	31125.0
499.308777	640.0
516.331116	6221.980469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431822
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_p-cresol [M+H-2H2O]+
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DATACOLLECTOR=victoriadeleray
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425.287842	7967.194336
443.297546	28817.292969
461.307495	26559.240234
479.317169	31181.167969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431823
PEPMASS=441.878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a_p-cresol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GBVHSQFEYYZDIG-OSLARIFXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431823
SCANS=5142
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425.287842	7967.194336
443.297546	28817.292969
461.307495	26559.240234
479.317169	31181.167969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431827
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431827
SCANS=5147
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174.966034	270.046082
183.094757	129.687393
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431829
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431829
SCANS=5150
43.017441	431.267761
55.018158	149.633728
55.052841	174.332214
67.053818	738.276001
69.069809	137.991058
71.048294	399.197937
77.03833	2053.757812
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81.074867	102.206871
89.038742	127.063652
91.054077	3922.003418
93.069878	1515.919434
95.085793	1280.557495
97.064857	122.381912
99.080223	121.493301
103.054604	1573.400146
105.070312	7507.798828
107.049271	4333.003906
107.085991	1987.331055
109.09832	195.261581
109.10215	844.301819
111.080475	414.054169
115.054375	2913.645264
117.070427	1072.805176
118.04171	73.840874
119.048882	130.13623
119.085449	418.385834
121.065186	1686.434937
121.101898	513.140137
125.095383	202.113907
127.054642	1606.688721
129.07045	1535.035645
131.049484	2991.052002
131.085312	2963.938965
132.050323	84.477386
133.04393	35.497765
133.065155	29861.517578
133.101669	47.350082
139.052078	122.91597
141.069458	3235.766113
143.056335	213.347565
144.056961	6569.728516
144.067352	65.338638
144.435883	23.031826
145.099258	347.308777
147.079605	1837.828735
147.115356	93.677277
151.11235	154.570908
152.059128	143.813507
153.070877	346.89444
155.085526	438.437103
157.064468	25909.341797
158.073685	929.887146
159.080261	26664.978516
159.096848	96.427139
161.061615	60.497765
161.096024	329.391327
165.068741	1516.775757
167.085571	483.761353
168.053329	76.848244
169.063782	527.266907
169.101746	507.792572
171.079514	2005.956543
173.095566	1560.748901
175.074158	124.845337
177.072006	66.518143
178.076233	483.353241
179.084869	1245.853638
181.065094	655.731628
182.071426	1796.952026
182.105408	103.506699
183.07991	3521.196289
185.095947	1907.132812
189.090103	44.434116
191.082092	85.31826
191.087555	53.693188
193.099884	555.325439
195.074158	86.154663
195.081406	254.202393
195.116684	71.888611
196.120377	86.581795
197.09549	9947.713867
201.126389	2092.832764
209.095474	796.31073
211.111084	3225.894775
213.127914	5572.702637
225.127213	510.952423
226.117706	127.099945
229.124222	71.481857
238.137558	202.56337
251.142212	362.143463
253.160385	12536.571289
271.171875	1190.922974
271.192688	117.627449
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431831
PEPMASS=407.284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7k, 12a [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C1)2[H])CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C1=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
INCHIAUX=RHCPKKNRWFXMAT-RRWYKFPJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431831
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431831
SCANS=5152
26.728193	36.0
36.334415	23.0
47.696243	21.0
54.283985	22.0
74.08107	21.0
78.559425	26.0
80.292572	24.0
85.068634	70.0
114.442413	31.0
142.548462	33.0
144.492828	27.0
145.983887	25.0
184.118118	69.0
209.13385	70.0
214.387436	21.0
237.073502	25.0
241.162552	81.0
245.155228	96.0
251.463058	38.0
271.171051	73.0
285.189606	35.0
291.216461	72.0
335.242371	53.0
340.820557	25.0
348.652039	27.0
353.273041	29.0
354.252899	55.0
354.260315	52.0
371.269867	52.0
390.278564	121.0
410.101135	29.0
439.337616	24.0
527.225586	21.0
586.697876	23.0
593.278931	37.0
610.86499	23.0
680.559509	22.0
741.16394	28.0
753.787903	39.0
798.640808	25.0
901.858704	21.0
985.943237	36.0
1021.942871	21.0
1075.032593	22.0
1108.463135	29.0
1145.218384	31.0
1151.825562	31.0
1207.296265	21.0
1230.066284	22.0
1282.572266	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431835
PEPMASS=295.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431835
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431835
SCANS=5156
41.038364	1469.358398
42.033863	946.256897
44.049332	1970.18689
53.03809	3227.908447
55.053944	2980.825195
56.048943	1252.486084
65.038414	1902.788818
67.041161	2359.864502
67.053795	8985.323242
68.049332	2678.572998
69.057053	1200.135376
70.064873	2014.666138
77.038353	10641.048828
79.054001	44620.457031
80.049408	11647.849609
81.069633	65716.171875
82.064911	21862.175781
82.074173	915.255127
84.080574	3892.124756
91.054382	10959.158203
93.057388	2874.590088
93.069954	6541.501465
94.065361	9664.564453
95.085945	6037.822754
96.081055	9692.859375
101.03894	1133.659302
103.054619	1880.057739
105.070572	7150.271484
106.06572	5460.476074
107.073654	1676.984741
107.086349	5416.106445
108.081284	16619.185547
109.101181	1237.300537
110.096992	15970.719727
115.054665	7864.675293
117.058159	945.261536
117.069878	1848.271851
119.086494	916.801758
120.081421	3722.921875
121.089745	1177.387085
122.096909	9144.116211
124.11261	5417.265137
127.053749	1199.206177
128.049759	12817.691406
130.06546	81741.265625
132.080902	7812.894531
134.096741	18935.564453
136.112457	13069.086914
138.128189	3716.234863
142.065216	39241.527344
146.060104	997.951294
146.096558	1558.489868
148.112579	1305.897583
154.064621	26791.087891
156.043808	4900.253906
156.080475	38881.195312
157.08815	1842.18396
158.059891	7248.702637
159.067581	8480.560547
166.06485	8963.760742
166.122131	18171.791016
167.072342	19799.462891
168.080444	41451.507812
169.086838	1791.473145
170.059769	2285.977783
170.096481	4134.334473
171.090836	3138.130127
172.075424	11993.955078
180.080353	17131.015625
181.087524	2263.72876
182.095566	5869.401855
183.067276	1684.477417
183.090668	5182.587891
184.075058	11724.571289
191.072266	1414.605347
192.080307	4270.387207
193.088089	3692.067871
194.096008	9475.847656
195.103867	1203.047974
196.075851	973.657043
196.111633	10677.210938
199.086929	1223.027344
204.080353	5061.898926
205.088425	2803.096191
206.096085	6991.333496
207.090851	956.997131
207.103806	1509.046265
208.111404	5538.852051
209.107376	3749.358887
210.090485	1040.510376
210.127823	2269.550781
212.106445	1092.697021
214.122864	1171.300537
217.088562	1977.947021
218.096375	5406.097656
219.092346	1437.268066
219.103439	2713.550049
220.112305	4500.829102
221.107117	6414.474609
222.114975	5298.166504
222.127655	3371.872803
223.123459	11915.477539
224.144714	2467.126221
232.112625	3327.875
233.11998	1406.199341
234.128143	16269.532227
236.144028	3200.868408
238.159561	1366.483276
246.128448	3072.637451
247.123642	1420.146606
248.130203	1015.743652
248.144455	7637.732422
249.139587	4065.714355
250.161041	1599.63916
252.140152	5780.778809
265.171997	1691.776367
266.156189	2864.231934
267.187897	3241.273926
275.158234	989.786011
277.172974	153798.109375
277.193054	4432.203613
295.183716	1535002.625
295.205353	81567.125
295.230499	1297.898804
295.262482	1620.681274
295.323761	1079.128174
295.348419	1884.685425
295.464874	1020.038696
295.583527	1321.240234
295.637909	3584.739746
295.651398	5630.76709
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431836
PEPMASS=685.458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O5/c1-5-26-24-45-21-17-27(26)22-36(45)41(30-16-20-44-35-9-7-6-8-29(30)35)50-37(47)13-10-25(2)31-11-12-32-38-33(15-19-42(31,32)3)43(4)18-14-28(46)23-34(43)39(48)40(38)49/h5-9,16,20,25-28,31-34,36,38-41,46,48-49H,1,10-15,17-19,21-24H2,2-4H3/t25-,26+,27+,28-,31-,32+,33+,34+,36+,38+,39-,40+,41+,42-,43-/m1/s1
INCHIAUX=QCTUKUFXTJHPSO-OVXPXUKVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431836
SCANS=5157
143.074265	113.803329
168.081039	104.924461
246.128922	86.410675
277.173859	1386.776245
295.186157	417.71698
295.193878	112.383362
667.452087	221.476105
685.457947	20611.398438
685.568909	24.0
686.431763	80.129478
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431839
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431839
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431839
SCANS=5160
31.989588	114.884293
37.008125	75.095085
39.023064	963.63562
39.027905	60.561455
43.009933	67.735207
43.017906	13377.105469
43.022846	30.784561
50.015251	359.209595
51.022781	4364.505371
51.030819	22.438292
53.00206	529.307739
53.03857	949.861938
55.017792	754.792725
61.006924	69.974846
62.015625	193.713455
63.022686	460.72406
65.038124	1069.888794
68.997223	4029.352539
71.930595	62.241905
72.93618	73.120857
74.016388	101.17514
76.998695	23.653728
77.038544	26797.017578
77.04879	79.616287
78.047195	441.163849
79.016289	57.654442
79.054085	3522.780762
79.058846	24.638239
81.033913	781.274963
83.049423	278.204895
89.037506	89.810341
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105.046608	141.07045
106.052307	61.226944
107.023598	32.373943
107.03849	39.907047
107.050804	39307.375
110.037666	71.041458
111.045326	1121.674561
134.020233	29.63793
135.045593	17818.355469
135.082275	18.07781
137.025131	71.906151
153.055084	5605.002441
154.061539	235.232849
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431840
PEPMASS=444.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H48O6/c1-5-18(15-29)34-23(31)9-6-16(2)19-7-8-20-24-21(11-13-27(19,20)3)28(4)12-10-17(30)14-22(28)25(32)26(24)33/h16-22,24-26,29-30,32-33H,5-15H2,1-4H3/t16-,17-,18?,19-,20+,21+,22+,24+,25-,26+,27-,28-/m1/s1
INCHIAUX=KNLMEEFEPIRSNQ-IVEAOFMGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431840
SCANS=5161
55.05463	335.638245
67.054405	459.89444
69.071182	345.761993
77.03875	232.390305
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83.048553	165.899872
83.085831	243.246231
91.054184	815.676453
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101.060677	1229.724121
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105.070839	2455.263916
107.086609	1783.000854
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116.064003	156.950989
117.071442	658.55426
119.087265	4211.742188
121.102127	2205.210693
123.08197	496.454803
123.118042	467.194885
127.076447	2551.047363
129.071243	299.055267
131.086929	1567.465942
133.101334	2991.428711
135.117813	2547.102051
137.095688	220.967285
141.07431	122.771088
143.08638	1506.096558
145.101929	2806.332275
147.079163	171.351318
147.117416	5602.405762
149.096069	305.636169
149.132614	2729.807373
151.11293	590.937744
155.086792	184.935425
157.101425	1286.052856
159.116791	7914.553223
161.095139	221.14093
161.133224	6825.040527
163.111633	830.0672
165.126984	321.824585
167.0858	117.490555
167.10675	687.578918
170.108124	174.682587
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173.09613	204.89267
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173.132004	3137.988525
175.111359	1714.731201
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177.126343	1762.45105
181.120789	803.275513
183.116989	703.936646
183.138412	134.250763
185.131409	2665.919434
187.111481	528.915955
187.149307	902.121643
189.126221	1428.595581
191.141251	1106.437012
193.122406	1147.437378
195.113968	439.442413
195.1371	1372.801514
197.132965	1012.587341
199.147812	3658.7229
201.127518	310.393005
201.161926	1332.821777
203.143188	650.91864
205.122192	135.530655
207.138519	1040.595215
208.124008	136.256256
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209.1315	1255.948853
211.148804	1301.367065
213.123749	337.048401
213.162521	2756.925537
215.143478	463.218384
217.121857	110.05587
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219.137283	209.720901
223.150543	798.92334
225.16394	1302.069946
227.142715	981.513062
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231.175415	377.691681
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239.178726	875.329529
241.160263	747.562561
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243.174179	255.178223
245.153732	679.970459
245.188828	268.963501
247.17218	413.207703
249.162766	451.312653
251.179153	307.354645
252.188416	1039.657715
253.183762	248.639832
255.176071	725.859802
255.215225	332.890289
259.171051	509.163849
263.186096	128.960312
265.180725	574.661072
267.17514	330.997467
267.199066	185.233459
267.209503	143.134384
269.1922	327.476074
277.195526	241.882462
281.192871	441.447662
293.22821	298.338409
295.244202	703.556885
299.205719	172.60379
307.24707	144.799301
309.261505	2119.351074
319.246704	6437.425293
325.257172	1333.284058
327.275635	666.925232
337.257812	19372.115234
345.241699	110.545929
355.268585	23640.607422
373.278656	6350.748535
415.324005	794.970398
427.30191	273.134155
427.324707	20912.800781
445.333374	2338.375732
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431843
PEPMASS=481.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=JJDJDEBZMAOSOZ-QTKCWCEDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431843
SCANS=5165
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99.044212	567.249756
101.061447	2752.733398
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107.086624	2690.461914
109.065491	410.674042
109.102669	3110.653809
111.081993	422.047272
115.056061	387.0
117.071541	1096.208496
119.08699	4604.477051
121.102509	3453.810303
123.081535	1566.676392
123.118187	926.138062
125.098007	643.0
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129.07077	408.966675
131.086777	2523.722656
133.102142	3759.124756
135.082458	933.170227
135.117661	4247.391602
137.097198	770.819519
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149.133194	3046.539551
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155.084473	1099.101685
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161.095764	818.494507
161.132675	13022.435547
163.111389	1814.291504
163.147568	1260.806763
165.127548	1041.425537
169.099442	879.758606
171.11647	2964.304932
173.096466	459.0
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175.110184	3204.860107
175.14827	3097.46582
177.125443	2723.782715
179.143921	925.569275
181.122208	902.501099
183.115936	1030.791992
185.132019	5110.00293
187.112198	1036.878662
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189.126694	3735.056885
191.141434	1638.165649
193.120651	1557.457153
193.157043	428.0
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197.129822	1710.742798
199.109039	562.02948
199.147141	6062.508301
201.125305	913.366638
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207.136169	1592.616943
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209.154022	439.09668
211.147873	2587.650635
213.126663	813.214478
213.163361	4671.599121
215.143112	1857.945923
215.178299	1840.019775
217.158386	1528.137207
219.174164	391.0
221.152939	711.0
223.148407	1828.785034
225.163254	1862.865356
227.143829	3350.421143
227.179077	2025.817505
229.158508	2263.497559
231.175278	1056.733276
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235.166702	515.49115
235.172913	633.50885
237.164261	1645.046753
239.16925	344.927032
239.178482	1711.700684
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243.174133	783.891235
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245.192505	392.954132
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249.186539	394.700867
251.178833	817.845764
251.18483	344.119873
253.181061	820.353821
253.196457	1244.106689
254.203445	1474.477783
255.176376	1011.639343
257.189972	644.481506
259.171722	767.224304
263.181366	1143.555054
265.182343	1287.0
267.174622	648.946472
267.198608	535.361938
269.193115	628.946045
271.209229	742.043152
273.187866	660.956177
277.197357	694.773132
279.198486	1470.670654
279.212616	536.223511
281.190582	793.757996
287.200531	371.0
293.230255	795.41864
295.209351	518.0
295.24588	1120.045654
297.2258	344.0
305.214844	357.0
307.233337	412.0
307.246826	919.679016
309.224213	443.223785
309.261719	4055.199219
319.231232	505.052643
319.24649	13787.398438
325.257904	1806.812988
327.272552	1289.468262
337.258087	51657.722656
343.268219	547.0
353.250092	468.0
355.254364	351.705688
355.269257	51665.632812
371.260681	353.181824
373.28009	13467.106445
391.289642	910.424683
409.314056	1571.854248
415.322906	1291.456787
417.337769	530.120483
427.324402	87177.210938
445.334259	18436.736328
463.343567	2147.900635
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431844
PEPMASS=476.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PZIGFZIRESTEPM-QBWLSTDFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431844
SCANS=5166
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312.242798	67.0
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377.251556	310.212769
403.266296	75.0
416.271545	75.0
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449.347229	326.0
459.302429	114.0
459.32782	11492.830078
477.33786	1222.032227
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431847
PEPMASS=423.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=ZODJZVRYUQWYON-QFFHYBKKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431847
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369.283417	17493.845703
387.293854	4392.553223
405.299744	203.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431848
PEPMASS=520.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=PGLCTPSZNJUAJP-BXBWXWHGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431848
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461.309814	219.344589
489.297974	187.734528
503.316833	417.157227
522.323242	68.243057
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431849
PEPMASS=501.897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_methyl 4-hydroxyphenylacetate [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431853
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431854
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431854
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431856
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431857
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=CFSNVXXRFLYXIG-XURNELHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431857
SCANS=5181
67.054283	658.0
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71.048912	455.505615
77.039429	399.809509
79.053314	523.790588
81.069893	1995.219482
83.048912	560.0
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99.045547	851.0
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105.071182	5261.865234
107.086868	4752.336426
109.066696	644.089844
109.102158	3000.515625
111.081894	650.993958
117.072479	1260.938843
119.087418	4672.683594
121.102448	4271.265137
123.082542	1315.848755
123.117172	1175.0
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125.096718	542.0
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129.072357	373.613159
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133.102066	7304.286621
135.082794	798.632019
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137.096161	1087.683105
137.133698	810.0
139.112198	416.887512
143.086502	2054.220215
145.101624	6244.63623
147.117554	12176.507812
149.097046	1155.256836
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151.113205	1194.568604
153.091125	647.0
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157.101257	2916.234131
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165.126755	1140.0
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169.101059	874.337585
171.116592	2421.55249
173.094467	568.0
173.132263	7448.802734
175.110931	1934.949585
175.147842	3007.407471
177.127258	3508.454102
179.106583	725.361816
179.142639	1103.064087
181.121841	2552.0
183.113495	370.80658
183.119278	555.19342
185.131683	4204.711426
186.14035	350.846802
187.112061	478.881622
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201.128067	521.736267
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203.14212	996.0
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207.136368	3826.229004
209.132141	921.420654
209.15274	1271.548584
211.147888	2069.260742
213.127457	827.154541
213.163193	5557.93457
215.142746	1220.257935
215.178818	2652.866211
217.15834	832.72699
219.136414	812.0
221.153732	1287.473022
223.147888	1279.181763
225.164398	1296.194824
227.141983	1601.516724
227.178482	2610.251465
229.157852	692.642517
229.159683	648.764648
229.195831	408.0
231.136139	988.84198
231.171799	730.0
233.153641	863.52533
235.168686	1809.748413
237.164169	480.102722
237.165939	495.476532
239.179306	1426.874756
241.158447	1249.27124
241.195816	2525.486084
243.176163	777.054199
245.154465	2400.684326
247.170944	2051.475098
249.166763	478.239044
249.184097	621.0
251.178696	410.676636
253.195969	1163.444458
255.176514	1114.077026
255.212219	2283.851807
257.188812	380.271851
259.16922	1806.7229
259.207245	389.142853
261.183807	947.787109
263.18222	593.0
269.191589	376.62384
271.206482	349.0
273.186096	2006.414185
275.203217	497.102356
277.197144	598.0
285.188965	491.667511
287.203247	477.0
293.229828	347.598969
295.209808	510.585968
295.245422	714.0
299.205322	792.780518
309.259949	1813.730713
313.217163	867.934082
319.245789	6821.092773
325.256744	1516.773193
327.269928	727.0
335.243011	381.0
337.25827	21870.503906
343.267456	1451.204346
353.254181	1317.508667
354.266205	400.820526
355.268799	74588.453125
373.279388	23644.699219
425.308624	8849.626953
443.239349	451.620819
443.318848	1081.589478
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431859
PEPMASS=479.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O6/c1-17(6-9-23(31)34-15-5-4-14-29)19-7-8-20-24-21(11-13-27(19,20)2)28(3)12-10-18(30)16-22(28)25(32)26(24)33/h4-5,17-22,24-26,29-30,32-33H,6-16H2,1-3H3/t17-,18-,19-,20+,21+,22+,24+,25-,26+,27-,28-/m1/s1
INCHIAUX=CFSNVXXRFLYXIG-XURNELHXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431859
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431859
SCANS=5183
67.054047	502.539459
71.049187	362.551971
77.039085	326.417389
79.053894	671.585327
81.069893	2132.023926
83.085625	454.678864
85.06498	875.936523
91.054367	1460.233398
93.070396	2395.744873
95.086433	4333.770996
99.044777	1135.160034
101.061089	1775.92041
105.071236	4279.215332
107.087326	3381.814697
109.066231	454.338776
109.103134	3749.472656
111.08181	461.440002
117.070839	744.282654
117.074539	350.159424
119.087196	4403.726562
121.102501	3705.222168
123.081589	1202.7854
123.118797	1273.402344
125.060097	604.979858
127.076691	863.681213
129.070999	713.948669
131.088028	2823.951172
133.102539	6076.988281
135.080368	439.734283
135.117935	6384.623047
137.096588	818.11908
137.131256	421.339081
141.091812	365.995972
143.086456	1313.347656
145.101959	5963.965332
147.080124	462.55304
147.117294	9245.46582
149.096283	689.185181
149.132675	4401.694336
151.111633	632.859558
153.089783	483.065002
155.086075	653.009705
157.101486	2245.960693
159.11702	18933.236328
161.098267	484.014404
161.132797	12695.855469
163.112198	1465.612427
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165.0914	391.099915
165.127655	1165.17688
167.1064	852.008972
169.099777	798.825195
171.116577	2331.912598
173.095184	336.093262
173.132202	7542.000488
175.11171	1962.306519
175.147461	4221.73584
177.126633	2737.010254
177.163986	363.793121
179.106354	636.618652
179.142899	856.86615
181.122177	1764.279785
183.116653	571.407471
185.131805	4506.971191
187.110291	627.1073
187.146378	2684.312256
189.125824	975.45105
189.163895	551.403992
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195.116409	345.914398
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199.147461	6886.137207
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201.162506	1705.934937
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203.178482	644.433777
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207.137802	3243.531006
209.131287	993.403076
209.153137	1064.040894
211.146652	2287.953613
213.124191	454.207458
213.162979	5268.937988
215.142593	924.631653
215.178757	1964.109009
217.157883	1031.468994
219.136459	695.757324
221.15387	1552.616211
223.148056	1422.908569
225.164337	1183.196411
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227.178894	2288.145996
229.159348	1478.800293
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231.174683	541.451233
233.15329	1217.919189
235.168579	1576.507202
237.163818	845.594666
239.180374	1000.011902
241.158539	1088.50769
241.194305	2175.948975
243.173737	516.845581
245.153427	2248.518311
247.17009	1314.437378
249.186584	794.402405
251.18042	686.546204
253.195908	1511.991943
254.202621	2156.100098
255.176025	1087.982178
257.19046	402.149567
259.170746	1499.606812
259.205963	408.031952
261.184814	947.690918
263.18161	460.058685
271.209351	420.011902
273.187164	1522.83606
277.182983	615.696411
281.194641	674.479553
285.187103	410.847626
287.204651	471.196045
289.219849	467.46521
293.228882	654.606384
295.208588	329.870056
295.246979	703.972534
299.20163	655.167542
307.245789	405.01709
309.225555	448.192413
309.26181	2303.183105
313.219513	633.20105
315.236328	545.242798
319.246948	6837.407227
325.258453	765.23175
327.273102	1041.502686
335.243927	389.988495
337.257751	25973.996094
343.267548	1605.199829
345.283386	936.593323
353.254547	1141.181641
355.268768	85009.921875
355.291809	377.262421
371.262512	586.557129
373.279144	37754.242188
391.289062	1353.110962
407.299255	850.662415
425.308563	24344.859375
443.31842	7127.452637
461.328552	3055.54126
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431861
PEPMASS=488.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-25(34)37-15-5-4-6-20(33)17-31)21-8-9-22-26-23(12-14-29(21,22)2)30(3)13-11-19(32)16-24(30)27(35)28(26)36/h18-24,26-28,31-33,35-36H,4-17H2,1-3H3/t18-,19-,20?,21-,22+,23+,24+,26+,27-,28+,29-,30-/m1/s1
INCHIAUX=JTWFWUSTZJBPDB-VVRGCNSDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431861
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431861
SCANS=5186
79.05442	382.440643
81.070007	2846.101318
83.085678	107.150795
85.064575	535.164856
91.055084	257.789307
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101.060448	117.382675
105.071091	765.851196
107.086792	467.832764
109.102943	819.115173
111.080711	143.344101
117.092873	2439.018799
119.086708	477.092133
119.090988	160.958939
121.102211	890.136292
123.082275	496.630737
123.118713	338.458466
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129.07251	156.093597
131.087997	614.357971
133.102264	946.702332
135.082047	118.113045
135.104492	117.113098
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137.096069	316.460876
139.112991	98.05423
143.086258	419.914337
145.101868	1097.580811
147.11705	2076.311523
149.095795	182.717972
149.132706	948.77124
151.113342	115.805107
155.086472	317.787079
157.101089	735.143799
159.116821	3925.137695
161.13237	3847.078613
163.110672	482.943451
163.147659	155.326492
165.128021	224.575134
169.100769	303.553833
171.100891	285.787415
171.115524	608.772583
173.094498	135.479385
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181.099548	183.413193
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183.116531	471.784302
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223.148224	738.178711
225.16301	711.102173
227.142624	1031.115234
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227.178757	869.530334
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252.188324	443.738861
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255.212997	325.404724
257.191101	261.699066
259.171997	215.29715
263.180756	539.490906
267.172058	146.256821
267.210114	131.025238
269.19162	466.274811
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273.186737	164.183289
277.197235	171.044662
279.21521	188.996841
281.190704	368.2276
287.202057	124.832558
291.194	105.107117
291.212646	236.571976
293.229736	277.49707
295.207794	415.147278
295.24411	447.236572
307.238159	109.261559
307.246674	279.345428
309.210571	139.965714
309.227875	96.780563
309.26236	1495.199341
311.227448	115.333954
315.234161	100.882858
319.246368	5429.005859
323.226624	343.173096
325.256744	1233.593872
327.272919	675.020874
337.25766	22682.179688
343.267242	111.381706
345.282928	102.33947
355.268463	19929.666016
363.251892	114.639557
373.264984	116.169083
373.278656	6933.600586
374.284943	103.871735
391.290009	855.865784
441.33905	273.53241
453.338165	3797.360352
454.339111	286.528778
459.352844	117.02639
471.32077	110.59536
471.34845	28889.716797
489.357819	16412.714844
507.367584	4770.17334
525.37915	1226.192017
526.376892	96.382843
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431862
PEPMASS=469.928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-25(34)37-15-5-4-6-20(33)17-31)21-8-9-22-26-23(12-14-29(21,22)2)30(3)13-11-19(32)16-24(30)27(35)28(26)36/h18-24,26-28,31-33,35-36H,4-17H2,1-3H3/t18-,19-,20?,21-,22+,23+,24+,26+,27-,28+,29-,30-/m1/s1
INCHIAUX=JTWFWUSTZJBPDB-VVRGCNSDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431862
SCANS=5187
79.05442	382.440643
81.070007	2846.101318
83.085678	107.150795
85.064575	535.164856
91.055084	257.789307
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95.086281	532.898071
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99.081558	3740.40332
101.060448	117.382675
105.071091	765.851196
107.086792	467.832764
109.102943	819.115173
111.080711	143.344101
117.092873	2439.018799
119.086708	477.092133
119.090988	160.958939
121.102211	890.136292
123.082275	496.630737
123.118713	338.458466
125.098763	357.242676
129.07251	156.093597
131.087997	614.357971
133.102264	946.702332
135.082047	118.113045
135.104492	117.113098
135.117966	1072.638306
137.096069	316.460876
139.112991	98.05423
143.086258	419.914337
145.101868	1097.580811
147.11705	2076.311523
149.095795	182.717972
149.132706	948.77124
151.113342	115.805107
155.086472	317.787079
157.101089	735.143799
159.116821	3925.137695
161.13237	3847.078613
163.110672	482.943451
163.147659	155.326492
165.128021	224.575134
169.100769	303.553833
171.100891	285.787415
171.115524	608.772583
173.094498	135.479385
173.13205	2290.137695
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507.367584	4770.17334
525.37915	1226.192017
526.376892	96.382843
END IONS

BEGIN IONS
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489.357819	16412.714844
507.367584	4770.17334
525.37915	1226.192017
526.376892	96.382843
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431867
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017431867
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431867
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431868
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017431868
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431869
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331.234589	87.565422
337.256989	2015.834961
395.303528	41.494335
413.288818	69.080925
413.308197	8495.007812
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431871
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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431.318787	23218.755859
449.328369	2457.932129
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431873
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431873
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431873
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431874
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431874
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017431876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431876
SCANS=5202
36.637444	29.0
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399.246399	66.0
399.293793	985.568542
400.311218	50.79348
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479.332062	79.0
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684.174683	31.0
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1047.947754	54.0
1101.242188	33.0
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1206.515991	33.0
1221.380371	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431878
PEPMASS=536.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O10/c1-15(4-7-23(35)40-14-22(34)27(38)26(37)21(33)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(32)12-20(30)25(36)28(24)39/h15-22,24-28,31-34,36-39H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22-,24+,25-,26-,27-,28+,29-,30-/m1/s1
INCHIAUX=UGLOEJBCUMSVOU-BFNGBLKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431878
SCANS=5205
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355.267242	1224.900879
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373.277527	1833.467285
374.290039	66.615387
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415.042419	290.097229
416.040192	641.321899
417.033112	172.418915
429.088531	56.0
447.011261	63.0
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520.132446	80.14286
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520.328674	153.910156
537.153992	77.0
537.343384	976.371399
538.335327	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431879
PEPMASS=517.914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_D-Mannitol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O10/c1-15(4-7-23(35)40-14-22(34)27(38)26(37)21(33)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(32)12-20(30)25(36)28(24)39/h15-22,24-28,31-34,36-39H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22-,24+,25-,26-,27-,28+,29-,30-/m1/s1
INCHIAUX=UGLOEJBCUMSVOU-BFNGBLKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431879
SCANS=5206
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183.305466	30.0
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223.149414	92.0
225.158493	63.0
236.407318	35.0
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323.992767	27.0
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337.25589	294.0
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365.603271	25.0
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383.802948	31.0
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519.330627	246.776917
520.356445	65.0
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1008.218262	32.0
1028.611816	24.0
1112.501099	23.0
1194.206421	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431881
PEPMASS=573.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H52O10/c1-15(4-7-23(35)40-14-22(34)27(38)26(37)21(33)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(32)12-20(30)25(36)28(24)39/h15-22,24-28,31-34,36-39H,4-14H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22-,24+,25-,26-,27-,28+,29-,30-/m1/s1
INCHIAUX=UGLOEJBCUMSVOU-BFNGBLKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431881
SCANS=5208
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259.17157	213.825348
263.17981	778.665161
265.200073	199.943939
267.176422	364.677887
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269.191132	837.264099
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277.198303	622.33905
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281.191925	567.125122
281.230255	276.019897
283.207947	283.780426
291.213776	214.347183
293.230194	386.968353
295.206757	622.852661
295.246002	603.39093
307.247284	483.354279
309.22229	210.688141
309.260895	2150.642578
319.246765	10110.478516
325.257446	1446.090576
327.272705	2878.140381
337.257843	45441.523438
355.268616	38852.902344
371.214417	303.375793
373.2789	25781.697266
391.290283	1399.529663
411.240997	190.824951
415.287872	953.375183
465.293823	232.962708
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483.310486	2387.543457
501.321259	27553.814453
519.33136	54904.457031
537.309509	302.226105
537.341797	48981.675781
555.3526	15872.808594
573.36261	4669.458008
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431885
PEPMASS=499.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O5/c1-19(9-12-26(33)36-18-20-7-5-4-6-8-20)22-10-11-23-27-24(14-16-30(22,23)2)31(3)15-13-21(32)17-25(31)28(34)29(27)35/h4-8,19,21-25,27-29,32,34-35H,9-18H2,1-3H3/t19-,21-,22-,23+,24+,25+,27+,28-,29+,30-,31-/m1/s1
INCHIAUX=BVISLDPATDDSLC-MMKOUEKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431885
SCANS=5213
109.100204	72.255257
115.113731	256.37204
117.093414	52.437992
157.101044	140.235245
173.152328	140.158096
271.175079	58.460262
281.228943	53.322792
327.203735	146.293991
353.257141	103.533798
371.264465	235.676071
499.292145	212.525681
499.303345	200.000992
499.335968	84.795563
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431887
PEPMASS=571.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-23(35)40-22(14-32)27(38)26(37)21(34)13-31)17-5-6-18-24-19(9-11-29(17,18)2)30(3)10-8-16(33)12-20(30)25(36)28(24)39/h14-22,24-28,31,33-34,36-39H,4-13H2,1-3H3/t15-,16-,17-,18+,19+,20+,21-,22+,24+,25-,26+,27-,28+,29-,30-/m1/s1
INCHIAUX=QPVKAGUMTRVTHB-BUEQRPSLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431887
SCANS=5215
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107.087883	81.772438
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121.102058	358.954803
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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565.334473	59.953629
565.368408	6491.280762
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431895
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431897
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661.44458	652.351013
677.482178	54.617321
679.466125	87.683563
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431898
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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677.482178	54.617321
679.466125	87.683563
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431899
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431899
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677.482178	54.617321
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431901
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431901
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479.279602	929.210266
497.290527	2179.961426
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431902
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345.17392	991.475647
353.253326	4204.526367
355.157501	448.568298
355.26886	2814.287109
357.174591	1956.577271
359.185486	323.379578
359.191162	1246.117432
361.205536	499.028992
369.175232	4473.807617
371.189728	1778.074219
373.206451	944.66925
375.221893	543.628357
383.189301	2139.126465
385.207672	641.0802
387.220917	471.087311
397.204468	2849.943848
399.221252	2812.432129
409.205353	305.600983
411.22168	456.753967
413.234497	437.401276
423.220551	681.855103
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479.280762	83366.46875
497.291107	162519.4375
497.316803	909.463074
497.907379	821.546387
515.300659	25991.53125
533.310791	8743.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431904
PEPMASS=533.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6a, 7a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GTTNHHNYFZOBKI-WRAFIABFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431904
SCANS=5235
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497.316803	909.463074
497.907379	821.546387
515.300659	25991.53125
533.310791	8743.470703
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431905
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431905
SCANS=5237
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181.049118	80.170105
182.084839	48.876392
183.064865	121.843712
183.094269	45.963779
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431907
PEPMASS=271.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431907
SCANS=5240
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253.147324	55.63308
253.159729	13455.701172
271.172028	1400.946167
271.189911	94.255966
272.167816	59.716587
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431908
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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355.251617	91.08828
355.268127	22070.355469
373.277924	3904.327148
391.285889	168.851379
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431909
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017431909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431909
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483.757965	27.728689
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431911
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017431911
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END IONS

BEGIN IONS
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683.648193	22.216236
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684.061829	25.828611
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431914
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SMILES=CC(C1=CC=C(O)C=C1O)=O
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INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431914
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111.044952	499.910126
123.043297	41.856823
134.03656	107.491722
135.044739	10948.086914
153.054886	3557.901611
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431917
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431918
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017431918
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431920
PEPMASS=532.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431921
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431925
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=HCPXUSCPMDKXMS-KQMOEBMBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431925
SCANS=5262
72.081841	915.447754
73.064331	111.927475
79.055176	198.163879
81.070259	537.266113
83.086159	220.14476
85.065323	273.177399
90.091652	8094.300781
91.05484	342.279083
93.070755	604.901306
95.08577	954.502625
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100.076668	680.400024
105.069992	442.229797
107.085938	1249.325073
109.100937	851.280334
117.068947	167.237732
119.085587	998.602234
121.09655	213.034149
121.101662	1238.464966
123.116463	319.275085
125.095924	169.550079
126.090408	187.173691
127.076469	130.767975
131.086334	356.683167
133.102219	1543.392456
135.116806	1783.599854
137.096603	111.398392
137.13356	328.775208
143.085876	307.779694
144.103287	125.111229
145.101746	1090.456787
147.117126	1830.753662
149.095917	184.598846
149.13269	1538.229614
151.111389	323.110474
157.101639	362.905884
159.117188	1166.475586
161.133392	1546.692383
163.111984	1106.479614
163.148392	3407.875488
165.127441	190.019409
168.138321	162.517136
169.102127	186.543213
171.116348	334.257874
172.13295	1429.985229
173.132889	1508.960083
175.111542	538.786255
175.148209	2391.771484
177.127441	3981.871338
177.164383	676.271179
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180.13942	220.867264
182.15451	98.720329
183.116547	217.393845
185.127197	142.051315
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186.147476	130.396164
187.148148	737.682312
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194.153336	310.343201
195.138763	130.61412
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199.147675	1020.544678
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213.165283	651.153503
215.146271	119.65834
215.179672	1575.048584
217.15834	258.943298
217.164276	99.530617
217.194077	231.223007
225.164993	469.293152
227.179718	989.901855
229.195831	1291.431641
231.211975	216.68042
235.170227	92.723122
238.18013	144.261932
239.179672	419.287384
240.199051	211.683975
241.196777	649.92749
243.175552	408.537079
243.210495	189.292084
245.191437	555.964966
249.181366	94.741318
252.196442	1516.261353
254.210983	864.532898
257.189453	98.715446
257.227478	383.689606
259.206696	442.987946
261.186523	181.584442
264.19696	463.039185
266.212921	2497.136719
267.2099	256.726746
268.219208	1128.964233
268.228546	250.14444
269.230103	140.671143
271.206421	680.105774
273.220398	92.923706
278.211304	769.221008
280.22818	2361.618408
282.242096	292.013519
285.220825	187.922897
292.225677	144.527847
293.221436	91.943031
293.229248	132.249924
294.242737	302.826477
297.22113	108.960838
306.241852	174.281586
306.246796	293.631714
308.259491	170.265366
311.235168	240.936264
311.242096	119.673119
311.276459	148.771149
313.249512	150.812805
317.248108	104.180962
320.258148	130.676468
332.257324	154.850067
332.262939	97.027016
334.27417	629.674438
334.279938	216.055817
335.274078	1663.38501
346.276062	128.61261
353.285126	5731.156738
360.289795	484.00058
369.280029	160.32724
370.310944	1600.215454
371.294952	437.09668
400.319275	147.46521
425.337341	649.808228
442.368469	35963.328125
443.352936	198.849701
460.334442	127.147598
460.351013	347.148621
460.378479	53073.550781
460.404938	231.272583
460.97287	110.736702
461.36026	482.692932
478.388	7373.375
479.402954	118.320953
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431927
PEPMASS=535.427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a 7b_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCCC(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H58O5/c1-23(11-10-12-30(37)38-20-9-7-5-4-6-8-19-34)26-13-14-27-31-28(16-18-33(26,27)3)32(2)17-15-25(35)21-24(32)22-29(31)36/h23-29,31,34-36H,4-22H2,1-3H3/t23-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
INCHIAUX=QDYAEGIOFMPFQF-ZWXYOPMWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431927
SCANS=5266
410.33905	22.284302
489.372864	139.817245
490.341705	29.172138
490.3685	1087.833252
490.393524	44.157288
517.416809	46.706669
534.411316	25.572441
534.428772	305.577209
535.400452	26.894472
535.426392	4407.625
535.457703	35.090801
535.486389	24.373737
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431931
PEPMASS=546.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a 7b_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C33H58O8/c1-23(5-4-6-30(37)41-20-19-40-18-17-39-16-15-38-14-13-34)26-7-8-27-31-28(10-12-33(26,27)3)32(2)11-9-25(35)21-24(32)22-29(31)36/h23-29,31,34-36H,4-22H2,1-3H3/t23-,24+,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
INCHIAUX=YONHQBUPDPQKAG-ZWXYOPMWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431931
SCANS=5270
89.061615	66.069603
107.084389	129.908371
109.100235	299.513824
121.101723	164.142731
133.085831	119.351547
133.101746	409.307068
145.102997	179.772217
147.116135	718.688171
159.117432	279.816284
161.13031	227.996613
163.147934	866.955627
173.132233	557.296631
175.11174	262.631104
175.148483	708.105042
177.112915	115.395592
177.128769	651.009644
177.164093	561.167419
185.131424	216.750671
187.152008	157.259918
189.127762	864.607117
189.164536	863.292664
191.143616	101.373566
195.123505	900.88269
197.131424	193.856827
199.145813	134.003525
201.16243	202.150223
211.145142	98.791191
213.165146	190.218872
215.183289	164.131714
227.17627	189.79184
229.194733	188.634613
239.183395	71.930397
241.194565	230.889877
243.177109	407.988556
243.211395	142.955948
253.196854	320.823029
257.192719	239.891571
269.228485	85.373566
271.206116	617.755737
281.231415	60.069603
297.219879	85.036568
309.256134	115.545815
311.275146	190.801392
335.274872	1991.310059
353.284241	4234.461914
397.309906	4029.442139
547.398865	1828.631226
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431935
PEPMASS=532.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a 7b_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCCC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H52O9/c1-17(5-4-6-26(38)40-29(25(37)16-33)28(39)24(36)15-32)20-7-8-21-27-22(10-12-31(20,21)3)30(2)11-9-19(34)13-18(30)14-23(27)35/h16-25,27-29,32,34-37,39H,4-15H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,24-,25+,27+,28+,29-,30+,31-/m1/s1
INCHIAUX=OBBUSONWRLXPEB-AQILHPJLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431935
SCANS=5275
97.028183	453.781311
121.098785	66.025055
133.10202	162.459213
135.115051	25.572393
145.102188	75.246132
173.131897	48.479881
175.149796	93.477829
177.163284	70.301422
191.143234	16.974215
215.178986	76.529587
225.166412	29.63303
226.167252	55.362198
227.177643	96.521225
241.194489	62.421741
253.195145	66.430038
259.204865	14.768446
335.265228	92.085823
335.27475	264.233215
351.270721	35.300701
353.28421	897.383179
371.29306	354.645844
371.2995	75.14537
497.376434	11.787793
515.326904	41.279957
515.337341	651.93396
533.345825	594.781494
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431937
PEPMASS=580.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a 7b_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C40H56O5/c1-25(7-6-8-36(44)45-31-15-11-27(12-16-31)38(2,3)26-9-13-29(41)14-10-26)32-17-18-33-37-34(20-22-40(32,33)5)39(4)21-19-30(42)23-28(39)24-35(37)43/h9-16,25,28,30,32-35,37,41-43H,6-8,17-24H2,1-5H3/t25-,28+,30-,32-,33+,34+,35+,37+,39+,40-/m1/s1
INCHIAUX=NBJZRUUTBBSXPL-YRRLIUKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431937
SCANS=5277
79.055054	170.0
83.084419	111.0
92.057518	77.0
93.07019	216.0
95.085831	145.0
107.04911	69.0
107.085991	342.189484
107.089951	77.0
109.100807	319.0
119.067665	108.0
119.085686	698.278992
121.101151	406.0
123.082314	71.0
123.112968	73.0
123.121727	81.0
125.627213	94.0
129.06427	115.0
129.63208	91.0
131.084152	77.0
133.065079	87.0
133.102585	551.241577
134.776627	95.0
135.079865	2313.423096
135.100784	173.0
135.115128	275.803986
135.117249	327.224243
137.098938	143.0
137.128098	92.0
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145.100891	98.890106
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149.068771	71.0
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153.748871	92.0
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160.085312	70.0
161.132217	1097.25
163.111328	697.0
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171.118774	73.0
173.132294	455.764709
175.110886	740.0
175.147705	2164.017334
176.15506	92.0
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187.112564	68.0
187.14949	368.0
189.12912	678.911133
189.164413	2825.116699
189.173737	67.0
190.383453	67.0
191.119308	75.0
191.142761	545.152832
199.112534	96.0
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203.135406	115.0
203.142014	251.855774
203.180313	434.176758
204.173126	80.0
215.139923	69.0
215.17981	1844.549072
217.15625	173.0
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257.218506	103.0
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265.194672	97.0
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269.19281	73.0
271.207001	319.100006
271.239655	77.0
279.212311	79.321785
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283.208435	71.0
293.22467	173.0
297.221069	97.0
311.16687	647.361694
311.235138	212.0
311.242096	86.0
311.272308	160.0
311.278259	103.0
325.254852	99.92308
326.178009	102.0
335.273193	1588.641235
337.176483	74.0
351.19162	79.0
353.28421	3648.873535
353.303711	157.0
363.197479	85.400002
365.212982	68.0
377.211395	153.75
379.230591	125.0
387.23526	75.833336
391.224884	425.545441
404.236847	120.0
405.242767	2045.083496
410.109589	94.0
417.242859	822.175659
419.260162	273.950012
431.253235	402.757141
433.26828	101.35714
444.241455	75.0
445.275696	263.256104
447.324554	75.0
457.271301	121.0
471.290558	951.325134
473.304321	315.899994
485.301575	253.584274
497.300537	88.0
499.317902	1179.332886
500.314819	217.0
526.334839	113.0
581.3302	245.581512
581.364807	321.557648
581.398621	14508.191406
581.817505	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431938
PEPMASS=183.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431938
SCANS=5279
37.008125	765.222717
38.01656	287.271576
39.024097	4084.77002
41.014427	57.893856
41.039696	5545.888184
43.019058	230.109787
50.015694	2010.408569
50.171371	64.428711
51.023781	5803.099609
51.035816	85.813217
52.031593	18217.304688
53.00275	617.06427
54.009686	314.732178
54.04483	91.194069
55.018803	2899.166504
63.022823	216.670639
63.025043	139.523926
64.030571	303.505219
65.003502	83.989075
65.039108	12811.730469
66.046425	648.39917
67.054718	4557.908203
67.990349	78.091568
68.02668	663.329163
68.996605	179.186783
69.03392	1231.356567
71.050026	80.904785
77.039276	11416.833984
79.018181	3137.134766
80.026222	23711.353516
82.041916	401.25293
84.959526	704.367493
91.054466	69.007286
92.024414	255.341751
93.033302	1001.867676
93.03759	182.582214
94.96859	32.179501
94.994286	27.27107
95.010208	123.0
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95.02552	132.126083
95.03688	365.542328
95.04187	279.385559
95.04924	175310.265625
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102.97052	406.854492
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123.044334	13529.477539
123.078125	107.549431
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124.060173	70.791359
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125.023758	24381.8125
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128.04921	73.63736
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146.9599	469.216919
149.023239	116.168571
154.063568	223.955292
155.070465	1921.190308
174.96344	135.494781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431940
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017431940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431940
SCANS=5282
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197.096588	13594.163086
197.113297	55.332569
198.092926	75.808289
198.111115	47.556087
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226.118561	39.593567
237.12851	67.323494
238.134567	311.594879
251.136322	37.606358
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253.123169	63.402866
253.159912	18415.695312
271.162292	68.388275
271.170502	1748.724243
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431941
PEPMASS=143.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431941
SCANS=5283
38.01622	223.180634
39.023956	593.671143
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43.018448	298.719849
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113.023483	1831.612915
125.023567	110.428207
126.032158	203.979843
141.073273	54.419754
142.133987	1381.546387
143.034134	2991.83252
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431942
PEPMASS=195.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431942
SCANS=5284
29.015532	68.775764
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178.921371	48.950497
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195.115173	91.157715
196.919678	62.420418
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431943
PEPMASS=317.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H](COCCCCCCCCCCCCCCCC)O
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INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431943
SCANS=5285
57.071342	143.807678
71.086411	143.292419
93.053673	61.040455
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431944
PEPMASS=289.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431944
SCANS=5287
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171.116638	3586.531982
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253.196014	7118.540527
271.206024	2380.986572
289.215729	94.468124
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431946
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431946
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295.463013	870.131958
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295.635681	3313.04248
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431947
PEPMASS=518.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H47NO6/c1-17(16-32)6-5-11-37-28(36)24(31)12-18(2)21-7-8-22-27-23(15-26(35)30(21,22)4)29(3)10-9-20(33)13-19(29)14-25(27)34/h5-6,11,16,18-27,33-35H,7-10,12-15,31H2,1-4H3/b11-5?,17-6+/t18-,19+,20-,21-,22+,23+,24?,25-,26+,27+,29+,30-/m1/s1
INCHIAUX=CCWJMGYGXUTNDB-ZDELTBQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431947
SCANS=5290
56.167511	44.0
74.40667	41.0
78.645149	89.0
95.084969	200.0
97.100395	64.0
105.069565	160.0
105.281441	31.0
106.058304	33.0
107.084953	77.0
109.100105	147.0
119.087257	152.0
119.090927	80.0
121.098763	86.0
123.111351	68.0
127.087303	73.0
135.112991	130.0
143.083374	118.0
145.100388	168.0
147.115952	77.0
149.058685	46.0
149.130966	88.0
149.275604	56.0
154.053329	71.0
155.349289	88.0
156.063843	141.0
157.099274	88.0
159.105408	86.0
159.115387	261.0
161.13179	81.0
162.335159	33.0
163.147827	135.0
167.058228	37.0
168.064697	1339.0
175.151505	67.0
178.169159	75.0
184.122925	69.598358
189.161179	76.0
196.217468	31.0
197.136292	43.0
199.141876	69.0
201.163208	45.0
203.175522	70.0
203.178009	46.0
203.180267	79.0
203.290405	46.0
208.100403	56.0
210.142273	58.0
211.151016	133.0
213.110672	130.0
213.16301	412.0
213.185043	111.0
214.984451	31.0
215.180206	501.058136
215.220337	109.0
227.180954	57.0
229.191635	112.0
233.18985	72.0
241.196503	71.0
250.231827	33.0
253.196777	146.0
267.214966	433.621613
272.216797	50.0
289.13028	60.0
293.140472	33.0
302.949982	42.0
309.261932	867.758179
310.257904	69.0
314.574188	33.0
327.268951	176.0
327.280518	57.0
344.296082	69.0
363.309418	73.0
420.309967	33.0
464.298462	77.0
464.317627	257.0
482.306458	38.0
482.329407	271.0
500.226746	44.0
500.337616	1569.186157
500.359161	62.0
518.060669	46.0
518.296509	43.0
518.307739	50.0
518.349731	3272.705078
518.365845	203.083328
518.389038	53.0
518.406189	60.0
518.797546	65.0
519.094238	31.0
519.328003	99.0
519.341003	83.0
519.453918	73.0
519.46521	38.0
519.933044	31.0
528.796204	33.0
539.788574	37.0
604.590393	43.0
641.166565	32.0
681.150818	32.0
710.36322	33.0
743.927551	42.0
758.94104	44.0
855.694153	31.0
883.135742	27.0
887.577515	33.0
987.420654	44.0
1055.068115	37.0
1206.807007	41.0
1214.132202	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431949
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431949
SCANS=5292
39.022526	597.781006
43.017586	9937.019531
43.026505	28.906054
50.01461	427.430634
51.022064	2617.091797
51.024784	544.831238
53.001282	191.340103
55.016743	367.905792
63.022243	421.304993
65.038071	706.316772
68.99662	2442.458252
69.003662	95.999428
72.93721	85.987633
77.038353	19745.412109
79.054329	1778.587891
81.033463	291.02713
89.038544	120.874931
91.055336	102.221298
93.034813	355.69339
95.048965	101.344086
105.043243	98.657051
107.04837	19660.339844
111.043686	796.852112
135.016174	42.28241
135.042465	9176.547852
135.056625	72.500282
137.019638	174.185608
152.060303	65.655914
153.053345	3329.104492
153.062134	88.280701
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431951
PEPMASS=550.446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C33H59NO5/c1-6-7-8-9-10-11-21(3)39-31(38)27(34)16-20(2)24-12-13-25-30-26(19-29(37)33(24,25)5)32(4)15-14-23(35)17-22(32)18-28(30)36/h20-30,35-37H,6-19,34H2,1-5H3/t20-,21?,22+,23-,24-,25+,26+,27?,28-,29+,30+,32+,33-/m1/s1
INCHIAUX=LPKQCTJGQPZTOO-YCCSQRJSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431951
SCANS=5295
60.268379	88.0
88.11129	125.0
90.093048	107.0
91.054482	107.0
93.069748	100.0
95.084282	423.0
97.062462	184.0
97.677727	79.0
100.074318	167.0
101.06073	125.0
105.068939	218.0
107.085953	119.0
109.098877	156.0
111.113068	117.0
117.068436	169.0
119.083374	74.0
119.086601	150.0
121.097862	195.0
121.1008	150.0
123.115707	111.0
125.126167	137.0
133.097412	362.0
133.09964	361.0
135.111572	211.0
135.115082	463.0
141.078125	88.0
143.083878	319.0
145.100357	104.0
147.1147	758.768555
148.459351	88.0
149.128433	203.117645
150.086777	81.0
153.124069	574.287903
154.15863	229.0
157.099045	285.0
159.115341	566.106323
161.130371	600.0
161.570419	119.0
163.145767	238.0
168.167007	87.0
170.152756	340.0
171.116394	74.0
172.119049	192.0
175.147156	198.0
178.124344	107.0
181.090378	79.0
181.102325	126.0
182.153	708.545288
185.098404	89.0
185.132202	225.0
187.143219	229.0
188.163483	371.0
197.134354	241.0
199.137665	102.0
199.147644	2926.566406
201.161957	525.0
204.169189	82.0
213.166183	598.0
214.178833	110.0
214.185104	101.0
215.179337	664.0
224.202194	631.0
225.164871	108.0
227.181931	406.0
229.196075	188.0
234.185318	71.0
239.185425	189.025635
241.193909	156.433258
241.195801	145.674469
242.154007	772.147217
242.214676	492.128571
248.2379	81.0
250.223984	73.0
253.197037	273.441559
253.202011	310.0
253.20929	86.0
255.219406	113.956001
261.152466	79.0
267.193542	85.0
270.193481	103.617241
278.252045	88.0
281.227478	72.0
283.245178	406.568817
284.260315	137.0
285.164337	73.0
292.260925	73.0
295.245697	84.0
296.206055	92.0
296.26889	100.0
297.21051	76.0
309.227386	136.0
309.261719	4772.791992
309.278381	195.4935
316.261627	96.0
318.285004	158.0
322.275085	73.0
324.237091	88.0
324.274841	72.0
326.287537	1831.681885
326.368988	90.0
327.272003	442.0
327.286926	144.43306
334.27829	125.0
338.310059	79.0
348.293091	91.0
352.266083	417.172729
353.279572	128.0
356.30011	179.25
360.323456	76.0
368.299896	443.0
374.31308	148.0
375.230835	79.0
382.32019	86.0
383.316772	89.0
384.329437	130.0
386.302673	107.0
394.313873	113.0
396.325012	81.0
414.347931	86.0
436.403473	119.0
478.406616	4263.385742
496.416138	19302.701172
496.444977	83.0
497.398224	297.0
514.380798	123.0
514.424377	6320.178711
532.436768	2327.432373
549.408203	114.0
550.44519	1662.808105
551.390686	176.242722
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431952
PEPMASS=676.584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_1-octadecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCOC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H77NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-48-40(47)36(43)26-30(2)33-21-22-34-39-35(29-38(46)42(33,34)4)41(3)24-23-32(44)27-31(41)28-37(39)45/h30-39,44-46H,5-29,43H2,1-4H3/t30-,31+,32-,33-,34+,35+,36?,37-,38+,39+,41+,42-/m1/s1
INCHIAUX=TVQVRSVLHHHDDB-MHGRSXALSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431952
SCANS=5297
156.144867	52.71347
201.207336	3915.37793
213.209778	169.143265
258.240509	45.085674
258.268219	5581.730957
259.262177	72.915749
464.386169	911.897949
476.387726	165.113037
521.442017	2827.970215
676.584045	2684.897217
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431953
PEPMASS=522.407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H55NO5/c1-5-6-7-8-9-14-37-29(36)25(32)15-19(2)22-10-11-23-28-24(18-27(35)31(22,23)4)30(3)13-12-21(33)16-20(30)17-26(28)34/h19-28,33-35H,5-18,32H2,1-4H3/t19-,20+,21-,22-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1
INCHIAUX=QYSNXKHKDCZKCM-JHSHPZIBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431953
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431953
SCANS=5298
147.112579	96.550385
199.147705	105.675697
309.259918	108.9729
522.407043	9562.582031
522.433105	174.846924
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431954
PEPMASS=528.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H49NO5/c1-5-19-8-6-7-9-27(19)38-30(37)25(33)14-18(2)22-10-11-23-29-24(17-28(36)32(22,23)4)31(3)13-12-21(34)15-20(31)16-26(29)35/h6-9,18,20-26,28-29,34-36H,5,10-17,33H2,1-4H3/t18-,20+,21-,22-,23+,24+,25?,26-,28+,29+,31+,32-/m1/s1
INCHIAUX=ZTBSCOIAXNNJLD-DVBBEEPZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431954
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431954
SCANS=5299
28.338486	25.0
43.846584	21.0
83.089134	55.0
95.959511	26.0
107.085762	212.0
115.344864	31.0
117.06678	36.0
119.079071	119.0
121.061836	83.0
123.078499	74.0
128.062393	79.0
131.083511	75.0
133.100861	74.0
143.083359	82.0
147.116882	121.803223
150.051727	118.0
151.073883	1960.043457
151.083267	40.0
157.10173	72.0
170.916397	22.0
173.111191	77.0
173.12677	49.0
175.147552	111.0
178.084061	193.919846
178.085754	210.0
185.13063	86.0
187.148575	59.0
199.141846	62.0
199.148819	468.20224
201.160385	69.0
211.149002	60.0
215.181229	120.0
219.128891	77.0
220.127625	128.0
225.168732	96.0
244.659775	29.0
251.186371	83.0
253.193604	37.0
271.15802	77.0
281.227936	284.077667
294.236115	75.0
295.250793	56.0
304.71106	21.0
307.234314	70.0
307.24826	354.731354
309.037292	39.0
309.25589	50.0
310.231812	79.0
322.257385	42.0
325.259003	114.0
325.266602	27.0
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342.268707	58.0
342.286102	141.0
343.258789	127.0
343.273407	46.0
369.682251	21.0
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377.000824	39.0
397.069397	29.0
401.23053	116.0
440.936005	24.0
444.415131	48.0
492.345306	488.0
510.313019	47.0
510.35965	1948.666626
511.378937	33.0
512.006104	41.0
517.811401	75.0
525.181274	35.0
527.358643	71.0
528.213196	29.0
528.265015	230.0
528.292542	46.0
528.344727	71.0
528.369202	15603.045898
528.943604	76.0
529.393738	93.735535
530.128784	45.0
530.737793	22.0
532.466675	29.0
596.495178	23.0
622.481873	22.0
686.199585	29.0
740.312256	21.0
757.069275	21.0
771.898865	24.0
802.288086	35.0
817.385071	23.0
832.810547	36.0
858.065247	35.0
965.797607	21.0
1012.313049	26.0
1152.965454	21.0
1284.640381	37.0
1298.913208	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431955
PEPMASS=401.299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C25H43NO5/c1-13(9-19(26)23(30)31-4)16-5-6-17-22-18(12-21(29)25(16,17)3)24(2)8-7-15(27)10-14(24)11-20(22)28/h13-22,27-29H,5-12,26H2,1-4H3/t13-,14+,15-,16-,17+,18+,19?,20-,21+,22+,24+,25-/m1/s1
INCHIAUX=CBBFCQJEARWRLT-MMYMTGMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431955
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431955
SCANS=5300
88.039017	182.768478
93.073021	72.630234
95.085922	158.906738
109.100945	315.781281
117.068314	71.446938
131.081894	39.643085
135.115448	97.299019
143.085983	135.643082
147.113876	265.720245
157.099319	176.810287
159.115189	317.163971
173.130447	140.93692
176.152084	63.861748
185.134644	65.768486
199.147552	849.204224
201.164185	269.781342
213.164825	262.873779
227.181564	220.427612
241.196457	81.315117
242.157593	321.414398
253.197906	105.810303
267.213348	39.196144
283.249329	52.189716
309.262054	751.917358
327.273346	70.607712
352.264832	126.029251
384.293671	719.22583
402.297729	122.990334
402.30838	107.356895
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431956
PEPMASS=382.875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_syringaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C25H43NO5/c1-13(9-19(26)23(30)31-4)16-5-6-17-22-18(12-21(29)25(16,17)3)24(2)8-7-15(27)10-14(24)11-20(22)28/h13-22,27-29H,5-12,26H2,1-4H3/t13-,14+,15-,16-,17+,18+,19?,20-,21+,22+,24+,25-/m1/s1
INCHIAUX=CBBFCQJEARWRLT-MMYMTGMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431956
SCANS=5301
88.039017	182.768478
93.073021	72.630234
95.085922	158.906738
109.100945	315.781281
117.068314	71.446938
131.081894	39.643085
135.115448	97.299019
143.085983	135.643082
147.113876	265.720245
157.099319	176.810287
159.115189	317.163971
173.130447	140.93692
176.152084	63.861748
185.134644	65.768486
199.147552	849.204224
201.164185	269.781342
213.164825	262.873779
227.181564	220.427612
241.196457	81.315117
242.157593	321.414398
253.197906	105.810303
267.213348	39.196144
283.249329	52.189716
309.262054	751.917358
327.273346	70.607712
352.264832	126.029251
384.293671	719.22583
402.297729	122.990334
402.30838	107.356895
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431958
PEPMASS=438.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)C(N)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C25H43NO5/c1-13(9-19(26)23(30)31-4)16-5-6-17-22-18(12-21(29)25(16,17)3)24(2)8-7-15(27)10-14(24)11-20(22)28/h13-22,27-29H,5-12,26H2,1-4H3/t13-,14+,15-,16-,17+,18+,19?,20-,21+,22+,24+,25-/m1/s1
INCHIAUX=CBBFCQJEARWRLT-MMYMTGMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431958
SCANS=5303
81.071045	46.555298
88.038551	169.506104
105.069954	59.42886
107.085815	96.154327
109.099808	49.421707
119.083984	57.092499
121.100769	74.924286
128.069855	202.224045
130.086838	114.297142
133.101089	170.052246
135.116867	42.155739
136.116394	80.051094
145.099411	161.467575
147.115692	135.727127
149.131653	96.068642
155.085236	57.894802
157.097794	87.276733
159.115585	245.416733
161.132599	125.375069
173.131149	206.588882
175.148468	107.093903
185.13176	202.353729
187.148178	83.39666
189.163055	61.084942
199.149124	733.265869
200.159012	51.87149
201.168243	75.946266
213.162003	177.207321
215.181885	83.411423
224.166824	44.016346
227.181168	139.324905
239.152878	78.951134
239.181976	53.995651
241.1996	65.962975
242.156509	162.11467
242.164169	43.199753
253.200867	143.619766
267.21582	78.325134
283.24469	281.954865
309.263123	1074.579346
310.226471	33.339081
310.26236	138.878403
328.281525	43.457981
352.265259	161.287186
352.272278	107.577835
370.274567	55.630882
384.294617	1512.386475
402.307617	108.840675
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431961
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YJXZRXCPQNHMPD-ODIBCTMYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431961
SCANS=5307
39.665333	84.0
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133.09903	171.0
135.125595	58.0
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147.113724	532.240723
149.063492	91.0
152.101685	79.0
152.106094	96.172417
154.120667	190.300003
154.128036	70.0
155.086212	90.0
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160.078491	65.34127
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197.129349	225.0
199.149033	1502.03186
201.164734	223.0
204.13913	156.0
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208.170151	88.0
211.140411	98.0
213.162766	395.211456
213.167664	439.632996
215.178619	160.238098
220.170105	75.0
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241.199219	189.0
242.153976	994.832825
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309.261108	2502.552734
309.31665	77.0
310.217926	111.0
310.235291	81.0
310.272736	165.0
316.273956	76.0
324.237122	110.0
324.283295	60.0
326.2854	227.333328
326.294556	182.759995
327.269653	376.3909
352.26947	1590.01709
352.283661	70.0
353.260864	136.70256
353.278107	70.522278
366.318085	145.0
366.323792	81.0
370.278656	151.0
372.103027	73.0
372.299103	65.0
408.329742	6894.745605
426.33963	5788.387695
426.368713	133.296112
426.383759	84.0
427.3255	59.0
427.345734	268.715759
444.351349	1684.629639
462.361847	1233.392944
462.375488	92.0
480.306396	62.0
480.367523	886.340088
481.206329	63.0
481.239502	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431963
PEPMASS=494.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H47NO6/c1-16(12-22(29)26(34)35-11-5-4-10-30)19-6-7-20-25-21(15-24(33)28(19,20)3)27(2)9-8-18(31)13-17(27)14-23(25)32/h4-5,16-25,30-33H,6-15,29H2,1-3H3/t16-,17+,18-,19-,20+,21+,22?,23-,24+,25+,27+,28-/m1/s1
INCHIAUX=LVWOBRVUACHKPY-YCBLXAFZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431963
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431963
SCANS=5310
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131.08432	216.509903
132.063705	533.69696
133.098602	514.768127
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300.198761	232.429672
306.21228	84.212959
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309.262146	8630.061523
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326.211517	59.729073
326.289581	1438.233276
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330.21283	107.442421
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344.223572	207.273117
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386.273529	121.283279
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426.300629	530.263794
427.275421	63.320457
440.289886	152.059479
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444.312042	157.12999
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462.324432	83.015869
476.335236	686.773865
494.345673	145.452789
494.356262	140.796494
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431964
PEPMASS=498.345
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=UKHGYBXDIQFTAD-QLHOBQNVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431964
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017431965
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_benzyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=NCVCSBKWNOGFJJ-KSVMJETOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431965
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142.076736	90.497475
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145.098831	205.895218
147.115326	398.921478
149.132324	120.604919
152.069412	737.410583
159.115326	769.197571
161.132858	265.388855
164.06778	229.078796
165.128067	67.685371
171.115646	253.852234
173.133224	290.000641
175.153778	90.83522
185.132767	336.932526
187.149429	329.835236
189.164154	203.324341
199.147217	1773.618774
201.16539	485.833679
203.182587	95.939728
204.105469	95.402542
206.118835	904.565308
213.164856	536.004456
215.179794	602.016907
227.182526	376.767883
232.205139	119.76223
241.197433	273.628204
253.19664	299.948608
255.214157	78.86895
283.246674	193.013
309.262665	2294.200684
326.2883	833.180176
327.272888	130.685379
338.216217	284.400818
350.203217	68.572357
350.215179	278.019745
367.25354	34.91761
418.28241	73.198509
460.291779	83.53746
460.323212	11328.995117
478.333008	3244.677002
496.343323	530.416321
514.352539	1912.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431966
PEPMASS=458.902
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_benzyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C31H47NO5/c1-18(13-25(32)29(36)37-17-19-7-5-4-6-8-19)22-9-10-23-28-24(16-27(35)31(22,23)3)30(2)12-11-21(33)14-20(30)15-26(28)34/h4-8,18,20-28,33-35H,9-17,32H2,1-3H3/t18-,20+,21-,22-,23+,24+,25?,26-,27+,28+,30+,31-/m1/s1
INCHIAUX=NCVCSBKWNOGFJJ-KSVMJETOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431966
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431966
SCANS=5315
79.054466	190.16864
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107.048637	607.645569
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119.084579	114.752831
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136.0737	1175.045166
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142.076736	90.497475
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152.069412	737.410583
159.115326	769.197571
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187.149429	329.835236
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199.147217	1773.618774
201.16539	485.833679
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204.105469	95.402542
206.118835	904.565308
213.164856	536.004456
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253.19664	299.948608
255.214157	78.86895
283.246674	193.013
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350.203217	68.572357
350.215179	278.019745
367.25354	34.91761
418.28241	73.198509
460.291779	83.53746
460.323212	11328.995117
478.333008	3244.677002
496.343323	530.416321
514.352539	1912.27002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431968
PEPMASS=514.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=NCVCSBKWNOGFJJ-KSVMJETOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431968
SCANS=5317
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91.054771	945.414062
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107.084503	2463.446289
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131.082901	1424.594849
133.050491	895.555237
133.09845	1410.919556
135.115768	843.696533
137.043106	465.651581
137.057907	98560.257812
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201.164322	1958.466797
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206.119125	313.475891
209.132172	321.558929
211.148651	1624.847412
213.164734	4096.746094
214.157227	308.386078
214.167831	443.513245
215.18071	1539.547241
223.151932	380.952515
225.16423	4421.367676
226.174484	251.167923
227.179916	1487.093262
229.197586	245.971863
231.176422	253.969833
237.165115	751.72644
239.182297	1888.411743
241.195786	442.034668
251.182877	1701.462158
252.187866	368.813232
253.198303	2147.218262
265.197235	1503.539185
266.204926	321.439911
267.214661	780.631348
272.168579	264.992065
279.214691	615.007629
281.229858	10950.308594
282.225647	529.769409
295.244202	1667.552734
298.180725	468.011169
299.189636	239.190094
299.241364	2639.13623
300.200256	470.809845
300.243896	517.758118
307.245972	11685.654297
309.261414	2332.955078
310.254028	378.11087
310.26358	758.225708
324.273712	5917.909668
325.257324	5598.54248
328.26236	253.726364
328.270721	429.899597
335.200226	428.56839
342.283173	6631.225586
360.293732	2236.746094
361.295471	289.277618
378.299103	267.562317
378.310364	283.47934
460.322937	13350.925781
478.333557	32747.431641
496.311829	353.725647
496.343964	67610.765625
514.283447	294.459717
514.353882	859873.8125
514.953369	2099.068359
514.97229	2850.98584
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431970
PEPMASS=634.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=JMNIIUTZXFGKSW-GZZOUXQPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431970
SCANS=5320
25.252266	22.0
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180.031021	24.0
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457.108856	24.0
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476.308044	50.0
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494.332428	151.030045
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633.428223	86.0
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716.033691	29.0
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901.932312	25.0
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998.111389	46.0
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1101.243164	27.0
1150.07959	29.0
1245.468384	26.0
1253.608398	25.0
1259.186401	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431971
PEPMASS=676.453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H61NO6/c1-22(30-9-10-32-38-33(21-37(47)42(30,32)4)40(2)15-13-25(44)19-24(40)20-35(38)45)17-34(43)39(48)49-26-6-8-27-23(18-26)5-7-29-28(27)14-16-41(3)31(29)11-12-36(41)46/h6,8,18,22,24-25,28-35,37-38,44-45,47H,5,7,9-17,19-21,43H2,1-4H3/t22-,24+,25-,28-,29-,30-,31+,32+,33+,34?,35-,37+,38+,40+,41+,42-/m1/s1
INCHIAUX=XQMPVSFGHLVLNZ-RDQZTHQASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431971
SCANS=5321
129.100616	448.839783
480.316742	46.676308
530.346741	46.527996
548.358643	1024.983398
676.453979	5173.849121
676.48822	59.902332
676.493347	23.906715
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431972
PEPMASS=528.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=YIXZNJJCFLOHGM-JQPKRILVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431972
SCANS=5322
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1241.251709	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431973
PEPMASS=479.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_catechol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H45NO6/c1-16(12-22(31)28(36)37-25-7-5-4-6-23(25)33)19-8-9-20-27-21(15-26(35)30(19,20)3)29(2)11-10-18(32)13-17(29)14-24(27)34/h4-7,16-22,24,26-27,32-35H,8-15,31H2,1-3H3/t16-,17+,18-,19-,20+,21+,22?,24-,26+,27+,29+,30-/m1/s1
INCHIAUX=USFQBXKYSCBCMT-NRHJXQLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431973
SCANS=5323
95.048897	92.218712
107.084305	209.877701
111.042252	394.956757
121.099808	77.341011
123.041489	326.099213
129.067062	70.122299
131.085037	230.594131
143.082336	93.321762
147.116257	84.925201
149.130951	223.50563
157.102646	127.490608
159.115051	114.43885
161.132187	167.631683
166.05011	97.495674
185.13028	124.002838
199.147278	1269.901855
206.080612	194.582764
208.0961	78.43885
213.16246	162.772903
220.09906	60.804325
225.165756	49.365471
227.181396	113.192833
236.126617	65.241753
239.182266	119.004257
241.199493	86.123718
242.154739	687.036316
253.199371	91.972702
256.171265	146.756821
258.190308	130.005676
270.19339	91.611488
283.245087	195.420212
292.228058	65.732368
309.262299	685.112061
327.271484	68.92662
352.194702	44.730946
352.26767	1725.609131
368.223938	114.508942
370.278168	605.397339
462.302856	7241.49707
480.312897	2367.014893
498.321259	257.329987
516.332031	201.33046
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431974
PEPMASS=516.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=23-amino 3a, 7a, 12a_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CC(N)C(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H45NO6/c1-16(12-22(31)28(36)37-25-7-5-4-6-23(25)33)19-8-9-20-27-21(15-26(35)30(19,20)3)29(2)11-10-18(32)13-17(29)14-24(27)34/h4-7,16-22,24,26-27,32-35H,8-15,31H2,1-3H3/t16-,17+,18-,19-,20+,21+,22?,24-,26+,27+,29+,30-/m1/s1
INCHIAUX=USFQBXKYSCBCMT-NRHJXQLYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431974
SCANS=5324
70.068184	91.0
77.040337	155.0
79.053947	165.0
81.069588	415.0
83.084633	97.0
91.055618	175.0
93.069145	611.166687
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103.05909	102.0
105.067177	257.251099
105.069984	586.000732
107.083923	1044.0
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109.027405	765.0
109.099701	745.0
110.058952	133.0
119.084305	653.489624
121.097115	210.0
121.098679	331.724091
121.103836	172.275909
123.113533	306.0
126.026863	161.952942
129.068878	217.0
131.083527	865.228271
131.093674	101.0
133.100861	91.0
135.114441	322.0
138.050003	104.0
139.037918	434.0
140.071259	108.0
141.053894	368.0
141.064575	184.0
142.076782	135.0
143.084366	817.91687
145.098969	926.426208
147.115189	1036.300415
147.124298	98.0
148.077301	98.0
149.130035	394.0
153.064835	167.0
154.048141	443.159912
155.083984	504.0
156.062546	618.0
157.098373	1698.647339
159.115143	1906.866577
161.045349	109.0
161.128342	321.0
161.130127	172.0
161.132507	216.0
163.149017	347.0
166.048965	2264.121094
168.06485	6596.566406
169.099579	610.22406
170.109329	167.0
171.116074	1042.0
173.130508	1093.844604
175.10968	120.0
175.144287	627.0
177.161224	242.0
178.07901	203.0
179.068481	96.0
181.075775	125.0
181.100143	277.691162
182.074539	93.0
182.07962	339.0
183.116257	842.942871
184.125839	202.0
185.13382	886.068176
187.148056	777.0
189.163818	329.39267
191.071289	101.0
194.094681	208.0
195.117233	331.576935
196.097198	93.0
197.133621	1800.252808
199.147812	16907.953125
201.164444	852.741699
203.17923	187.572464
206.075562	92.0
207.083893	96.0
208.096924	1906.373535
208.115524	136.0
209.090805	102.0
209.131256	202.647064
209.133255	232.5
210.113205	444.0
211.148056	1513.351807
211.164764	110.0
213.163971	2743.449707
215.146225	120.0
215.178955	454.88443
217.161469	109.0
222.107956	197.0
223.148636	565.252319
225.164383	4219.335449
227.180893	822.977783
229.197678	158.0
229.20163	132.0
231.175125	102.0
233.106354	194.0
235.125473	127.0
237.165192	960.351013
237.175491	94.0
239.129105	115.0
239.180878	1675.126709
241.196457	195.0
248.133026	231.0
250.174347	187.142853
251.181778	2427.82251
253.196884	745.019653
262.143738	356.014099
262.146179	307.0
265.199585	1198.203369
265.215027	104.0
268.221924	121.0
270.190521	94.0
274.149933	100.928574
275.154938	113.0
278.204071	125.099998
279.215088	388.0
281.209381	99.674416
281.230255	6972.177734
281.243103	131.0
286.146576	107.0
292.216827	236.0
292.227203	113.0
295.243683	550.967957
299.241425	821.285706
301.171661	116.0
305.229675	272.590607
307.247223	13217.208984
309.262329	198.0
325.2565	4161.081055
326.265198	225.0
343.262665	94.0
343.270508	208.0
354.217316	206.0
361.277374	99.0
380.227203	125.0
419.269379	125.0
431.277374	272.0
462.30304	11840.527344
479.326813	162.875854
480.284729	169.0
480.312805	11860.813477
480.338776	99.0
497.341278	142.0
498.302094	117.0
498.322327	22910.576172
516.332764	17614.150391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431977
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431977
SCANS=5329
46.287235	23.0
73.111847	21.0
79.016579	73.0
79.054298	74.0
85.146019	24.0
86.378654	29.0
97.02845	71.0
107.084938	75.0
109.101555	81.0
110.072403	67.0
113.930382	30.0
124.990456	109.0
127.893852	31.0
136.662231	27.0
156.587677	26.0
194.547211	26.0
245.933151	33.0
306.033508	22.0
318.777527	42.0
352.055878	23.0
372.563721	31.0
437.472595	21.0
461.184845	23.0
463.985901	21.0
520.930054	29.0
676.710754	21.0
678.1026	23.0
770.063293	23.0
818.036804	23.0
994.984253	32.0
1032.341675	45.0
1038.004761	25.0
1088.328613	22.0
1139.930298	27.0
1212.114868	21.0
1223.111084	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431978
PEPMASS=123.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431978
SCANS=5330
29.005173	40.96793
29.013741	70.852814
37.006413	207.896164
39.022545	1150.56958
41.038536	399.2612
42.034103	129.0
43.016827	173.333954
50.014145	1321.19165
50.017517	228.417282
51.022507	8311.327148
51.031521	54.699989
52.015514	53.245274
52.030445	2151.837402
54.009056	98.577354
55.017551	233.492416
55.933815	920.654419
62.970539	84.211327
62.981865	383.032471
65.002693	129.147186
65.038605	683.894958
67.027863	79.388702
67.053001	379.674042
70.942116	142.766327
71.929131	593.898987
71.933311	103.421425
77.038353	22502.3125
78.03392	2254.016357
79.019707	92.120758
79.030357	279.561615
79.041389	19120.130859
79.053162	80.581108
80.043427	566.151917
80.187355	58.966053
80.978844	107.273582
81.07032	78.24527
92.037132	61.754726
93.058182	145.901917
94.041046	389.936432
94.062294	65.515091
95.049484	6342.239746
105.043655	68.211327
106.052292	171.350998
107.059502	37337.75
108.067131	6567.729492
109.073769	180.928482
111.031929	108.879242
121.07489	69.120758
122.073494	90.698112
122.082436	144.118881
123.043617	366.747101
123.078773	194.122635
123.090118	25786.083984
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431979
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431979
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431979
SCANS=5331
37.006706	435.981323
38.014904	315.589203
39.022484	3314.042236
39.025612	132.42868
41.038162	4715.185547
43.018612	85.482315
50.014721	2450.62207
51.01067	56.44656
51.022499	4013.848877
52.030396	15601.783203
52.040218	49.392929
52.452202	30.785723
53.001942	316.666748
53.037758	471.67807
53.997181	80.964241
54.009098	179.803467
54.043686	134.357437
55.003513	66.07164
55.017227	2165.437256
55.053829	131.410278
63.022491	329.356506
64.030167	265.607727
65.038177	12037.083008
65.097389	32.46431
65.699188	26.0
66.046135	852.447937
66.050308	31.91074
67.053947	4155.863281
67.06562	58.767975
67.988182	158.624954
68.025009	369.000793
69.033432	997.640198
74.01474	35.53569
77.038239	10126.901367
79.017982	2009.285278
79.053497	272.071594
80.025291	19404.441406
80.034866	76.678719
80.109375	57.803471
81.032959	2320.505859
81.068947	153.088867
82.041565	418.178131
83.049126	314.393982
84.052574	86.624954
84.958717	1030.414795
92.025955	394.079956
93.03125	376.786102
93.035164	703.559753
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94.046295	76.375183
94.872917	65.607071
94.9011	35.214275
94.937111	30.107138
95.012726	218.249908
95.018936	27.785759
95.021812	37.517776
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95.042458	161.839355
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95.06118	2129.942139
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95.307014	498.391998
95.319237	542.034302
95.585129	30.660707
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96.018372	351.964508
96.020775	504.250397
96.056847	166.614914
97.028191	18041.148438
97.036995	67.89299
97.065788	217.374786
98.035088	328.419037
100.95343	300.382812
102.968796	386.683472
105.032143	320.523865
105.035973	93.798065
107.011314	2845.871582
108.013321	72.10714
108.019638	5314.231934
110.035042	1700.255249
112.051392	254.142365
120.975998	48.46431
120.980942	65.499931
121.026871	296.857635
122.035622	426.350708
123.042648	12824.300781
123.277214	26.767845
125.021889	22419.158203
126.067177	110.07164
127.074051	1083.800781
138.028519	75.964111
139.037567	899.95813
140.045288	29350.052734
146.957855	424.029144
146.969681	93.589455
150.031525	98.160904
154.062439	177.696335
155.06839	1660.253784
164.969772	202.340683
168.041245	64.607071
174.96402	135.749969
183.102448	50.46431
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431981
PEPMASS=234.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431981
SCANS=5334
51.023289	303.847443
53.038368	345.045837
58.064663	349.963867
58.066925	154.586456
65.002861	76.555977
72.079872	345.411652
77.038269	21459.880859
77.049606	47.588345
79.053864	135.142441
81.069305	70.607773
84.082085	137.394119
86.096184	783.551941
105.022301	194.86882
105.032913	102160.953125
105.044571	457.561371
105.304581	129.364441
105.317055	115.40416
106.185966	29.183167
119.048798	134.674881
134.058441	175.990601
146.056259	146.770065
162.053635	340.041901
162.090866	651.44812
168.080322	85.784462
179.122406	54.228485
190.086609	18904.753906
218.087006	64.24791
235.146317	2117.137939
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431982
PEPMASS=271.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431982
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431982
SCANS=5335
39.022839	90.44873
41.038071	117.95858
43.017563	277.186859
51.022213	74.876633
53.038784	48.669685
55.017128	100.744484
55.053249	136.121216
63.022896	65.340263
65.037659	191.569763
67.053925	915.489807
69.068909	96.495644
71.048622	855.061279
74.014458	100.82869
77.038124	2293.35376
77.045235	49.170429
79.053978	3019.63623
80.061722	73.277908
81.069405	3777.668457
83.086143	100.697235
85.065002	188.076797
91.054794	3985.45459
91.06736	86.446877
92.062523	66.19471
93.070152	2832.059326
93.076218	40.705528
94.041359	293.919434
95.085716	1585.858032
97.064903	136.965088
99.080559	75.415817
102.044975	88.173599
103.052948	1270.354126
105.042885	54.304565
105.069191	8282.713867
105.074379	89.935791
107.048279	4340.815918
107.084557	2295.253662
109.100258	919.650269
111.078018	87.512245
111.079521	343.049408
115.04744	79.832916
115.053375	2240.413574
115.059555	66.288422
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117.072495	115.307663
119.0466	78.805573
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121.06321	1421.560059
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126.043205	148.678513
127.051743	1227.914673
128.052109	41.183521
128.059982	1489.74939
129.0681	1368.28418
130.077087	76.736565
131.047943	2856.476562
131.083725	3302.791504
132.055862	600.997925
133.032394	41.007008
133.06308	34507.140625
133.075165	66.103607
133.100632	100.146812
134.071075	108.852844
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141.068054	4191.482422
141.07692	66.533592
143.047195	188.405899
144.055344	6890.507324
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153.068115	694.386963
155.060028	137.324951
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157.052078	53.205502
157.063538	31135.828125
157.076141	54.24678
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159.088974	68.014847
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160.118164	80.290543
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161.094879	484.17392
165.069077	1190.182373
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167.084595	772.981018
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169.063049	419.041565
169.072922	191.463852
169.100494	448.473145
171.079651	2751.863525
173.095795	2105.583496
175.075012	170.061386
177.066391	65.199081
178.077454	525.285522
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181.064362	1029.197754
181.099121	310.324158
182.083969	48.813797
183.080017	4134.369629
183.116898	90.078308
185.095871	2116.773193
187.112808	136.756699
189.088165	51.304371
191.084503	48.967316
192.093536	67.156281
193.101837	253.289169
194.074509	73.573326
195.082321	419.230225
197.096268	11195.40332
198.090378	122.818161
199.112579	230.781815
201.127243	2248.734131
207.093521	52.824886
207.119064	64.485527
209.096756	644.783386
211.11319	3872.887207
212.12352	45.524445
213.128418	6382.22998
223.112732	64.730743
224.121399	238.259064
225.128632	710.956909
226.119476	111.990761
227.145096	71.447586
238.135605	150.470886
251.141876	57.696671
253.161972	17086.59375
271.174103	1680.413086
271.192871	46.798676
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431984
PEPMASS=195.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431984
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431984
SCANS=5337
29.012939	129.777222
42.010704	39.779961
43.017368	603.274658
43.021152	69.426422
45.007362	36.988518
45.033138	15573.139648
45.042267	51.832272
45.282471	25.21632
45.457611	19.407511
84.959503	72.073189
89.060066	5640.185059
118.919197	61.567513
121.075912	62.429123
122.947235	121.921341
133.085571	187.956055
136.100067	113.021042
136.999985	118.732391
140.90889	39.933174
158.921875	47.238419
176.927521	35.520725
194.098343	75.66861
195.115891	175.08638
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431985
PEPMASS=317.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H](COCCCCCCCCCCCCCCCC)O
INCHI=InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431985
SCANS=5338
20.486425	21.0
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44.61961	27.0
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54.878685	23.0
56.995781	47.0
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100.043724	21.0
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116.034637	25.0
133.83493	23.0
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370.783325	25.0
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649.040405	25.0
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691.46936	28.0
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708.079651	24.0
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805.289429	21.0
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1247.659302	27.0
1253.143799	22.0
1255.635254	25.0
1264.310059	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431986
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431986
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431986
SCANS=5340
213.162384	52.510605
242.248795	87.655663
289.298615	105.369141
290.274597	103.009453
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431988
PEPMASS=295.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431988
SCANS=5342
41.038429	1055.423828
42.033367	1125.889893
44.049068	2271.382568
53.038349	3661.333496
55.053699	3516.341553
56.049362	1001.625854
65.037987	2607.768311
66.045891	1079.435547
67.041008	1548.773926
67.05381	8678.292969
68.049278	3165.286865
69.057274	814.130188
70.065018	2103.54541
77.038322	9888.024414
79.053963	39340.867188
80.049034	11991.624023
81.069717	61922.214844
82.064896	17046.09375
84.080368	3276.621338
91.054771	11527.56543
93.057564	2110.109375
93.070091	5263.033691
94.06517	6187.689941
95.072983	4467.436035
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96.080742	7712.602051
101.037529	889.318481
103.053581	1452.121948
105.068886	5841.137207
106.064606	4040.575928
107.07196	1678.164429
107.084763	4306.939941
108.079872	13447.249023
109.099922	1109.810059
110.095284	11591.013672
115.052948	7538.415527
116.048317	1007.328796
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117.068138	1365.243652
118.063484	878.110352
120.079361	3379.367188
122.094963	7048.303223
124.11042	5478.258301
127.052704	1464.196533
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210.128586	1935.139648
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219.091309	1068.927368
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220.113495	4758.263184
221.108841	5615.59668
222.116135	5521.113281
222.129623	3143.813965
223.124405	10874.512695
224.145065	2060.57959
231.104065	894.380371
232.113419	2992.07959
233.120529	1532.955688
234.129684	15676.219727
236.145081	2599.210205
238.160721	868.556396
246.1297	2582.402832
247.124954	938.493347
248.132721	1143.976929
248.145477	6734.866699
249.141693	2954.20874
250.162094	1303.666992
252.140625	4233.269531
260.146729	1111.347534
266.157227	2240.427734
267.188538	2539.991211
275.156372	883.181763
277.174042	138975.1875
277.193756	3832.631836
295.184814	1382414.5
295.206329	75061.5
295.349915	1590.274292
295.46582	858.237854
295.584076	1205.528198
295.639191	3261.766846
295.652313	5307.134766
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431989
PEPMASS=667.447
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
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INCHIAUX=QASBJUXZEQDGSV-UVTAEBTLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431989
SCANS=5343
95.086929	83.082329
135.1064	78.604248
156.144913	47.883968
167.075546	75.64959
168.079453	41.542614
192.07959	48.152573
195.428513	20.697668
211.135315	80.09304
222.123367	55.70211
223.633484	20.081783
234.1259	226.247681
235.125381	70.703445
236.143005	56.239319
246.127045	74.587387
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277.153503	26.011061
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277.188904	152.314804
278.178833	400.94455
295.184906	1209.827271
544.441223	43.252525
545.453857	46.652199
667.223755	78.984108
667.448486	55387.859375
667.489258	46.477535
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431990
PEPMASS=595.473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C39H62O4/c1-26(2)10-8-11-27(3)12-9-13-28(4)20-23-43-37(42)17-14-29(5)32-15-16-33-31-25-36(41)35-24-30(40)18-21-39(35,7)34(31)19-22-38(32,33)6/h10,12,20,29-35,40H,8-9,11,13-19,21-25H2,1-7H3/t29-,30-,31+,32-,33+,34+,35+,38-,39-/m1/s1
INCHIAUX=OMKVGSLPVPTEPX-MGCOUVBZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431990
SCANS=5344
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929.538574	23.0
938.708801	20.0
1010.925415	23.0
1109.220947	29.0
1124.616333	23.0
1173.726685	22.0
1175.58313	36.0
1189.759399	25.0
1206.394165	33.0
1286.819458	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431991
PEPMASS=461.364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C29H48O4/c1-17(2)19(4)33-27(32)10-7-18(3)22-8-9-23-21-16-26(31)25-15-20(30)11-13-29(25,6)24(21)12-14-28(22,23)5/h17-25,30H,7-16H2,1-6H3/t18-,19?,20-,21+,22-,23+,24+,25+,28-,29-/m1/s1
INCHIAUX=KOIKPCYBMWNPFY-DJHKTHHTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431991
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431991
SCANS=5346
83.21978	89.0
93.070137	51.0
95.086075	321.0
101.063217	88.0
107.086151	151.0
107.088188	127.0
109.10376	203.0
117.072121	144.0
119.085564	68.0
119.089867	66.0
121.068375	84.0
121.104202	57.0
121.115059	74.0
122.106247	79.0
123.118683	266.0
127.078232	159.0
131.086533	56.0
131.091049	87.0
133.102325	150.0
135.080688	158.0
135.084793	68.0
135.118851	407.0
137.134735	48.0
139.111664	77.0
143.087891	90.0
145.101166	92.0
147.112961	96.0
149.096436	85.0
149.132782	170.0
155.106903	79.0
157.097641	107.0
157.103821	72.0
159.077423	100.0
159.113861	159.0
159.118027	240.0
161.09465	80.0
161.131119	244.0
163.111984	133.0
163.149796	58.0
169.103348	81.0
173.134598	66.360001
175.107925	287.0
175.145996	143.0
177.125198	307.292999
182.111465	75.0
185.13031	73.0
187.111664	81.0
189.123932	84.0
189.129364	83.0
189.161926	76.0
191.137833	86.0
193.11908	62.0
193.124573	74.0
193.157486	110.0
197.130066	167.0
203.139633	108.0
209.13736	131.0
211.143295	221.0
213.125092	230.0
213.160614	192.0
215.142746	169.0
217.155487	56.0
217.165665	70.0
225.162613	74.0
235.148087	53.0
235.169266	72.0
241.193771	107.214287
245.161774	43.0
251.091324	62.0
253.195587	75.0
255.179352	63.0
263.198242	44.0
265.218689	134.0
267.284882	80.0
272.172424	78.0
275.202148	75.0
276.183533	43.0
277.196228	77.0
277.210999	75.0
279.242004	48.0
281.194061	227.0
286.22525	57.0
295.207336	145.0
295.214111	45.0
297.22995	49.0
299.207764	156.0
303.233917	93.0
309.25766	122.066666
313.218567	250.0
315.242676	57.0
318.330017	111.0
319.248962	105.0
319.263733	52.0
320.24762	226.543274
326.247803	77.0
337.253204	345.336731
355.271179	607.90686
373.280457	184.0
425.342926	279.163269
442.320404	60.0
443.273346	89.0
443.323181	50.0
443.355042	12424.363281
444.337494	48.0
444.587097	51.0
462.362762	59.0
592.479553	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431992
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431992
SCANS=5347
39.022236	691.877319
41.001732	109.609749
43.003246	54.985344
43.01775	13702.834961
50.015987	359.588745
51.022667	4531.760254
53.002491	442.92804
53.038574	1335.798218
55.015991	109.310837
55.017807	379.770386
63.022541	507.259949
65.038658	894.150635
68.997047	2868.756348
72.936943	171.84549
77.038391	23536.839844
77.045029	79.26664
78.046532	273.092712
79.054031	3514.206787
81.032982	151.424332
81.036087	221.803116
83.048355	181.892639
92.025452	69.375595
93.031662	272.984009
93.03434	620.99585
94.991684	75.562599
105.0467	203.429947
105.049721	91.825218
107.051682	31992.650391
111.044632	575.722961
111.04863	539.669189
135.045914	13281.824219
136.058182	64.609749
137.025406	122.982162
153.055603	4613.047852
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431994
PEPMASS=463.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C28H46O5/c1-16(6-9-26(32)33-18(3)17(2)29)21-7-8-22-20-15-25(31)24-14-19(30)10-12-28(24,5)23(20)11-13-27(21,22)4/h16-24,29-30H,6-15H2,1-5H3/t16-,17?,18?,19-,20+,21-,22+,23+,24+,27-,28-/m1/s1
INCHIAUX=VFGQDTLCKWLVOS-MVTFEDOTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431994
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431994
SCANS=5349
67.053673	149.31163
73.064323	452.547852
79.056061	165.238785
81.069786	677.449463
85.064575	1448.393188
91.054604	773.570129
93.070122	1362.983521
95.086708	1717.719971
101.061409	300.845825
101.065468	149.434311
105.072197	1027.037109
107.051819	172.735077
107.088173	2115.409424
109.067696	355.140442
109.103378	967.483154
111.082527	194.9384
117.071442	235.582901
119.087799	1811.820312
121.066719	1105.412842
121.103706	1695.900635
123.082489	1649.68689
123.119415	751.601807
125.096977	235.775574
127.077988	219.182877
131.08728	942.409424
131.091415	211.681915
133.103683	919.386902
135.08197	2115.448975
135.118637	1663.442261
137.0979	2017.521973
137.133636	368.825653
139.076553	165.377991
139.113403	277.441467
143.086258	629.818909
145.101974	2008.349487
147.081467	708.598206
147.117218	2117.14209
149.096451	1066.353516
149.132675	1222.910156
151.111969	322.44632
153.127808	151.22522
155.085266	343.608337
157.100998	1344.699829
159.079468	332.448517
159.117004	3463.047363
161.095963	3476.04834
161.133072	1805.063477
163.111816	1066.64624
163.149628	751.738953
165.126526	242.778946
167.142654	161.429642
169.103958	207.854782
171.11615	617.110229
173.095261	2357.840576
173.131699	1532.913574
175.110489	5550.150391
175.147232	1016.443665
177.125656	1457.275269
177.162018	257.877869
181.120193	177.466827
183.115891	619.756592
185.094315	199.821976
185.131226	836.265015
187.10939	853.055481
187.146317	956.567322
189.125793	583.264954
189.162354	1092.862549
191.142044	358.522858
193.121277	254.430405
195.115021	411.111053
195.135483	289.926117
197.130035	722.555359
199.108719	341.128876
199.14505	1535.658203
201.125885	2576.268799
201.162674	912.844055
203.140778	515.79126
203.176346	256.036621
207.14003	164.064194
209.131363	524.181091
209.153778	144.656311
211.146271	614.882568
213.126083	517.515991
213.161606	1705.029663
215.141571	1966.536255
215.177841	1278.835815
217.15802	651.910217
217.192551	258.333405
219.173325	236.121597
221.152451	175.381027
223.146133	609.753601
225.163651	613.835815
227.142151	2437.995361
227.179581	427.546661
229.157593	2972.349609
231.17366	499.134827
231.208679	180.857361
233.151947	445.650665
235.170013	393.91629
237.163818	666.516418
239.177063	405.767548
241.158829	757.484131
241.195877	248.935471
243.173248	1179.343994
245.15361	681.863098
245.189163	437.270294
247.169647	315.430511
249.164261	169.850266
251.179565	198.291046
252.187958	225.787842
253.194489	634.206421
255.1754	964.859436
257.192383	615.76178
259.169739	164.031265
259.207062	1545.664185
261.187469	151.310638
263.176025	265.735565
267.179932	385.653534
267.216248	141.816345
269.19046	650.524597
271.207397	4642.762695
273.186676	208.755661
277.195831	153.390854
277.217712	399.617004
279.212036	199.457672
281.186951	260.778046
281.194	745.083679
291.215851	273.704102
293.229584	297.845062
295.207581	271.922577
295.244049	481.082214
297.226959	156.035156
299.203857	367.775513
299.240845	209.299225
309.224304	204.499908
309.262482	991.324219
311.242065	345.627686
313.220978	337.647278
313.255646	261.794891
319.247009	3625.639404
322.234528	202.751297
327.272522	477.138184
337.237427	194.393677
337.257751	26328.683594
355.268646	40244.277344
373.256683	273.443756
373.278717	44290.179688
391.288727	1135.377563
427.322876	6358.77832
445.333191	14764.732422
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431996
PEPMASS=527.409
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C34H54O4/c1-5-6-7-8-9-10-11-12-21-38-32(37)16-13-24(2)27-14-15-28-26-23-31(36)30-22-25(35)17-19-34(30,4)29(26)18-20-33(27,28)3/h9-12,24-30,35H,5-8,13-23H2,1-4H3/t24-,25-,26+,27-,28+,29+,30+,33-,34-/m1/s1
INCHIAUX=CDMFSEPFIZVEJR-NWSYAHOVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431996
SCANS=5351
67.054276	94.675705
81.069183	151.035614
89.058777	71.941925
95.085762	618.904663
135.118698	77.035606
137.097275	115.599831
137.134369	144.033096
147.116714	63.22213
161.097107	131.711319
161.130081	110.537941
173.092148	52.084358
173.130539	123.129288
175.109573	123.711319
201.12532	147.82196
213.163544	96.617638
227.141861	61.186523
241.159027	105.537941
257.190155	86.093681
271.208069	249.114182
309.262543	78.462059
328.206512	145.448914
337.256439	516.151001
353.256744	75.928787
355.269592	1786.977173
371.262207	82.453575
373.281097	1015.251465
509.398743	4674.693848
END IONS

BEGIN IONS
TITLE=CCMSLIB00017431998
PEPMASS=489.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H52O4/c1-5-6-7-8-9-18-35-29(34)13-10-21(2)24-11-12-25-23-20-28(33)27-19-22(32)14-16-31(27,4)26(23)15-17-30(24,25)3/h21-27,32H,5-20H2,1-4H3/t21-,22-,23+,24-,25+,26+,27+,30-,31-/m1/s1
INCHIAUX=XLCTTYWXMRTIMM-HFDMXLNHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017431998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017431998
SCANS=5354
57.071239	163.0
81.068146	331.0
83.050644	107.0
91.054176	92.0
93.070908	305.0
95.08725	449.0
97.103889	92.0
101.061668	422.550507
101.480286	94.0
102.129852	170.0
105.072502	189.0
107.088791	197.0
109.104897	150.0
110.107292	100.0
115.054665	101.0
119.087921	185.0
119.091736	153.0
121.065117	121.0
121.103928	110.0
123.082863	122.0
131.086533	122.0
133.103943	887.529419
135.117447	848.800964
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139.114944	142.0
143.08638	317.0
145.100418	278.0
147.117844	919.058899
149.132904	380.561493
153.091248	126.15432
155.08725	96.0
157.100891	174.0
158.104584	91.0
159.116928	1673.7677
161.099655	103.0
161.132401	891.043213
163.111298	519.0
163.152802	140.0
165.126663	353.0
169.100067	96.675674
169.122604	117.0
171.113876	266.0
173.131149	710.50177
175.111282	1072.84375
175.14592	478.0
177.126358	1414.0
179.139542	144.208328
181.12178	324.0
183.111435	114.0
183.120392	104.0
185.12944	307.24173
187.146912	304.0
189.125885	334.0
189.163284	98.0
191.141006	557.953613
193.15535	115.0
195.137161	178.0
197.130753	174.57843
199.137955	103.0
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203.10202	111.0
203.143799	146.0
209.13327	234.0
211.149658	121.0
213.161499	723.766968
215.141403	276.0
215.17778	238.78125
217.156357	450.0
219.169952	138.0
223.147995	101.0
223.237518	121.0
225.154388	131.0
225.161362	213.0
227.141342	220.0
227.178879	219.0
231.174591	201.0
235.17041	189.0
239.178116	147.662994
243.171768	141.0
254.200119	175.0
254.205627	115.0
255.174622	111.0
258.192505	107.0
259.168762	117.0
259.174164	105.0
266.164886	96.0
267.174133	163.0
277.196228	113.0
281.189026	230.0
291.219208	161.0
293.243103	161.0
295.212097	224.0
300.204132	96.0
307.266174	107.0
309.264496	121.63636
311.243591	118.0
313.255219	216.0
319.246735	509.0
327.282288	94.0
337.25769	1957.03894
355.268463	1602.271118
361.188293	300.0
361.204376	169.245453
373.280762	872.541382
373.299683	127.0
397.312073	110.282608
453.352478	102.0
453.369263	696.078125
471.353973	425.740082
471.384003	48819.65625
471.401672	102.0
473.30368	108.0
473.320862	892.547241
489.360107	159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432000
PEPMASS=495.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H46O4/c1-5-21-8-6-7-9-29(21)36-30(35)13-10-20(2)24-11-12-25-23-19-28(34)27-18-22(33)14-16-32(27,4)26(23)15-17-31(24,25)3/h6-9,20,22-27,33H,5,10-19H2,1-4H3/t20-,22-,23+,24-,25+,26+,27+,31-,32-/m1/s1
INCHIAUX=DANNCHOFEKCLTH-DNLSXEQGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432000
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432000
SCANS=5357
71.085442	105.0
75.207321	91.0
75.734482	73.0
79.055359	81.0
83.084816	54.0
91.054176	118.0
95.088852	58.0
105.071854	354.0
106.682411	88.0
118.074554	71.0
119.088791	58.0
121.065117	52.0
121.102562	244.0
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END IONS

BEGIN IONS
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387.294312	160897.84375
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387.835052	481.610077
405.264099	393.745483
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432005
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END IONS

BEGIN IONS
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CHARGE=1
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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471.348083	4475.930664
471.377563	54.307209
489.358887	3919.141602
END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017432016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432016
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432017
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017432017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432017
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432018
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432019
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417.30307	645452.9375
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=XUXVJGJVEMFJNF-RFPAEPSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432022
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201.161163	555.150208
203.138443	236.10022
203.177429	136.205246
207.135803	103.564392
209.130585	299.054962
209.150925	185.479446
211.147751	257.857086
213.126953	128.318695
213.161484	571.94812
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217.156113	333.218292
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223.14592	316.191376
225.162079	156.19455
227.134583	91.030678
227.143326	888.429565
227.180786	204.61174
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231.138992	92.020233
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233.152664	139.071533
235.170441	148.821045
237.163651	165.052734
241.154724	91.884483
241.159058	310.11441
241.194229	106.401421
243.175201	473.562347
245.153534	222.259842
247.168945	229.396332
249.162628	173.628754
251.180511	154.18898
253.195602	188.364975
255.173355	447.349854
255.178604	167.987045
257.190918	160.721649
259.170013	211.850281
267.175049	146.773743
269.19577	191.4673
271.207153	924.581482
281.194092	241.480377
283.205383	86.533897
289.218109	184.557877
295.209747	108.574471
295.2435	217.432205
299.204376	257.703186
309.256226	125.350822
309.264557	275.396973
313.255859	93.873543
319.246857	1798.612061
327.278564	98.545967
337.258118	9835.320312
355.268524	17600.958984
373.278839	23216.341797
391.289703	501.204742
415.284149	126.817352
445.30069	100.447037
465.298492	132.214813
483.309814	708.843506
483.312988	183.413757
501.321045	18946.507812
519.307983	104.964615
519.331604	31774.376953
537.341736	13600.585938
555.345642	89.505249
555.355164	175.555161
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432023
PEPMASS=481.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O4/c1-20(9-12-29(34)35-19-21-7-5-4-6-8-21)24-10-11-25-23-18-28(33)27-17-22(32)13-15-31(27,3)26(23)14-16-30(24,25)2/h4-8,20,22-27,32H,9-19H2,1-3H3/t20-,22-,23+,24-,25+,26+,27+,30-,31-/m1/s1
INCHIAUX=MEVQIGNFZNOTSF-PNPZQHOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432023
SCANS=5384
74.097366	104.0
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141.166031	93.0
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177.109039	507.734863
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191.141525	82.0
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202.110489	73.0
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203.176559	132.0
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219.121399	97.0
219.134308	135.0
221.137253	70.0
225.224792	111.0
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231.137482	71.0
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249.169861	103.0
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255.209305	82.0
261.185089	56.0
263.182251	61.0
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266.201904	53.0
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273.190796	62.0
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279.179352	87.0
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283.177124	1725.974243
295.200562	88.0
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303.230896	71.0
306.233124	90.0
317.234222	46.0
319.251404	116.0
338.226868	60.0
341.254883	84.0
343.270081	67.0
353.252289	714.412292
355.26474	479.742035
355.267395	422.110077
355.284912	76.0
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371.264191	377.440704
421.350006	81.0
427.305817	58.0
445.292419	85.0
445.310059	1073.349121
463.324799	1411.27417
465.378235	290.330872
481.273163	82.0
482.333588	54.0
482.411591	83.0
906.963318	46.0
1146.645386	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432024
PEPMASS=518.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-7-26(37)39-28(25(36)15-32)27(38)24(35)14-31)19-5-6-20-18-13-23(34)22-12-17(33)8-10-30(22,3)21(18)9-11-29(19,20)2/h16-22,24-25,27-28,31-33,35-36,38H,4-15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,24-,25-,27-,28-,29-,30-/m1/s1
INCHIAUX=DSKFQYADGWPQMD-RFPAEPSCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432024
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432024
SCANS=5385
159.118347	38.743935
215.139633	60.02951
350.989746	41.359913
355.268066	100.652733
519.326538	43.930851
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432027
PEPMASS=516.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H48O9/c1-16(4-7-26(36)39-25(15-32)28(38)27(37)24(35)14-31)19-5-6-20-18-13-23(34)22-12-17(33)8-10-30(22,3)21(18)9-11-29(19,20)2/h14,16-22,24-25,27-28,32-33,35,37-38H,4-13,15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,27-,28+,29-,30-/m1/s1
INCHIAUX=MGMDQCFYDFNNCE-DBVNKODOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432027
SCANS=5388
81.033051	77.767288
81.069122	306.84967
85.028442	89.454796
85.063499	129.470123
91.055023	133.589035
93.070656	146.353134
93.073639	123.278984
95.087128	192.692566
105.072449	338.088745
107.087456	219.968323
109.030571	295.214142
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117.072754	83.983475
119.087791	254.475342
121.06675	76.408607
121.1036	224.258545
121.106346	60.54882
123.08342	129.151627
125.098267	149.6091
127.040619	715.301941
129.073456	121.529533
131.086899	235.41362
131.091385	87.257523
133.102753	427.868103
133.111786	67.377274
135.081802	59.712433
135.118668	262.873108
137.097275	112.67189
143.087173	154.643021
145.050415	78.78717
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149.135025	150.164474
155.086273	132.609894
157.100342	85.508667
157.106216	90.019814
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169.100204	97.436188
171.114273	180.021591
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173.13269	397.673767
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175.146637	124.032135
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195.115646	82.259705
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215.144867	91.616005
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223.150253	131.618683
225.163376	201.069351
227.142822	313.874451
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231.174255	153.322205
233.187485	91.528343
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241.157715	151.466721
241.196793	121.17289
243.171936	133.485458
251.179779	58.250679
253.195679	173.775024
255.172775	180.105927
257.193085	91.627426
267.177277	79.217896
269.19516	97.80381
271.207336	120.444893
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279.212708	134.25383
281.194031	209.91806
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295.249054	172.36763
309.264404	177.001953
319.247894	880.723083
335.236938	118.328835
335.241302	63.818958
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353.250732	85.705132
355.268341	3888.061768
371.263367	157.647522
373.277405	318.7677
415.287292	169.985825
427.285309	79.444763
439.285767	110.780022
457.293091	70.761635
481.293823	215.79657
499.304321	1416.336914
517.315369	2309.652344
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432029
PEPMASS=553.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H48O9/c1-16(4-7-26(36)39-25(15-32)28(38)27(37)24(35)14-31)19-5-6-20-18-13-23(34)22-12-17(33)8-10-30(22,3)21(18)9-11-29(19,20)2/h14,16-22,24-25,27-28,32-33,35,37-38H,4-13,15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,24+,25-,27-,28+,29-,30-/m1/s1
INCHIAUX=MGMDQCFYDFNNCE-DBVNKODOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432029
SCANS=5390
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133.103073	30.932486
135.082489	41.553215
135.119476	66.660423
145.05043	109.287445
145.100677	43.274185
147.066315	1432.38562
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157.103378	52.91106
159.117813	164.979233
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171.117386	38.592037
175.111206	100.547264
185.129196	30.315519
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203.142532	64.209831
207.030426	243.495361
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211.127014	46.294395
211.144608	24.305147
213.162216	95.177589
215.171768	47.182232
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223.059784	93.43985
223.06221	169.832733
227.140274	33.484344
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341.023285	479.393707
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373.279297	437.769287
374.278534	45.435982
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481.297913	81.766922
499.30072	160.25441
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517.313354	312.160461
518.3078	85.849945
519.141907	100.397377
519.163635	43.474499
534.601013	21.434811
535.323425	361.962494
536.156494	73.728447
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432032
PEPMASS=601.39
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C39H52O5/c1-24(6-17-36(43)44-29-13-9-26(10-14-29)37(2,3)25-7-11-27(40)12-8-25)31-15-16-32-30-23-35(42)34-22-28(41)18-20-39(34,5)33(30)19-21-38(31,32)4/h7-14,24,28,30-34,40-41H,6,15-23H2,1-5H3/t24-,28-,30+,31-,32+,33+,34+,38-,39-/m1/s1
INCHIAUX=QLZSTKMPGGEYPH-VSZFHFFYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432032
SCANS=5394
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175.148148	175.895828
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177.127823	60.0
185.13147	233.0
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247.205399	69.0
253.19873	69.0
256.216003	91.0
257.191437	77.0
267.176788	65.0
267.210663	58.0
269.188599	93.0
278.197601	70.0
283.239899	64.0
285.227844	73.0
293.228821	92.0
297.228241	54.0
309.262299	216.0
311.165283	172.0
311.240112	81.0
319.249115	735.801514
319.265503	84.0
336.908936	60.0
337.256683	1733.488403
338.263428	163.0
355.249603	60.0
355.268097	3468.0625
356.256378	67.0
356.28244	60.0
365.215546	58.0
403.235107	111.0
406.289948	67.0
415.257782	353.0
449.312195	62.0
473.305817	56.0
489.336914	2773.988281
489.367096	93.122093
509.309784	83.0
511.326904	89.0
553.368103	73.0
565.367371	2735.979736
566.395325	75.0
583.335815	60.0
583.378052	4862.444336
584.358643	76.0
601.399109	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432033
PEPMASS=483.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H42O5/c1-18(4-11-28(34)35-21-7-5-19(31)6-8-21)23-9-10-24-22-17-27(33)26-16-20(32)12-14-30(26,3)25(22)13-15-29(23,24)2/h5-8,18,20,22-26,31-32H,4,9-17H2,1-3H3/t18-,20-,22+,23-,24+,25+,26+,29-,30-/m1/s1
INCHIAUX=BHMBDVQMPXEFCJ-CKENOUDZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432033
SCANS=5396
79.05204	122.138695
91.05407	143.853775
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95.086647	326.402008
105.071495	463.763824
107.088417	251.238953
115.057007	71.423615
119.089615	209.780228
123.083344	271.172211
133.104019	233.867554
135.118576	673.743652
145.10141	400.794739
149.098587	130.118088
149.132126	351.480774
151.075699	61.625126
157.102173	102.222115
159.116943	1244.960693
161.133453	333.444214
163.112259	154.10025
163.151321	56.729145
173.09697	125.704773
173.130966	727.26416
175.110519	589.283691
175.145737	253.796494
177.127563	792.630554
185.130081	493.932495
187.110321	47.270855
187.154007	79.753517
191.13826	103.368523
193.084915	532.666443
197.13179	150.548248
199.146484	313.39978
201.165314	127.72538
213.125305	195.214584
213.161087	239.502518
215.178482	69.822868
217.157257	368.217346
223.146439	181.159302
225.163345	329.652771
227.140747	377.088074
227.182983	123.948883
239.180176	174.170197
241.157593	97.537941
253.158813	49.659798
255.211472	126.767586
271.204865	161.770355
296.250183	46.881908
299.166656	110.786552
301.182556	86.749748
319.247345	276.508026
337.259644	1202.89209
339.200226	113.055283
353.214325	54.069347
355.268005	1516.714844
393.240112	67.635429
447.290009	1920.290771
465.301453	21609.798828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432035
PEPMASS=515.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H42O7/c1-17(4-7-28(35)37-27-16-36-19(15-31)13-26(27)34)21-5-6-22-20-14-25(33)24-12-18(32)8-10-30(24,3)23(20)9-11-29(21,22)2/h13,16-18,20-24,31-32H,4-12,14-15H2,1-3H3/t17-,18-,20+,21-,22+,23+,24+,29-,30-/m1/s1
INCHIAUX=KGPGFPWIOPSZJV-BOXAFCFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432035
SCANS=5398
81.069565	1031.718628
85.064682	215.604401
91.05471	1077.620728
93.06974	762.085571
95.0867	1338.09021
97.029816	1277.137207
105.071754	1636.668701
107.087532	1128.811157
109.102531	343.141022
109.105072	423.894012
117.072983	519.748108
119.088425	1678.160034
121.103371	2040.187622
123.08432	735.031799
123.119446	310.280396
125.025734	13186.132812
125.099548	452.182587
126.033859	220.44577
127.040977	2242.532715
129.072495	609.688171
131.087372	2001.621704
133.102753	2112.699219
135.083603	225.032059
135.11908	1726.601318
137.097687	386.295776
143.035233	7560.23584
143.086655	797.573059
144.095352	525.422363
145.102142	3257.566162
147.118011	3043.554443
149.097229	416.406158
149.133926	1724.436768
151.11113	613.730286
157.101074	1488.265259
159.078857	219.086334
159.116989	48482.976562
161.132294	6079.905273
163.111282	773.113708
165.12706	474.788696
169.101303	446.099823
171.116196	1241.732788
173.131622	4611.330078
175.111099	1011.048035
175.146759	2904.288818
177.126434	2127.668701
181.121689	1045.395264
183.113937	484.827576
185.095337	328.34964
185.131653	6792.30957
187.147415	979.222046
189.123764	576.501099
191.107071	218.422318
191.141006	1669.426636
193.120239	456.71817
194.127167	234.093979
197.130646	939.718872
199.146759	4991.606934
201.126709	315.874481
207.136017	292.447601
208.141693	277.035889
209.130325	667.575439
211.147537	2490.228516
213.12471	372.909149
213.162415	3092.257568
215.141312	707.847839
215.177612	517.723816
217.156052	614.808044
223.146576	984.420654
225.07489	717.598999
225.161911	1170.329224
227.142303	1281.175903
227.178894	1344.174072
231.173126	239.22287
237.162033	398.171936
239.091919	521.859375
239.178497	1149.470093
241.16069	314.890503
241.194321	429.035889
244.14537	301.594147
251.091721	701.418457
251.179718	477.52359
253.108505	388.198608
253.19606	1962.457153
255.174545	309.048157
265.107849	759.079651
267.126526	301.833893
277.111786	260.595428
279.123932	559.261169
279.177734	220.89122
281.228271	233.612396
283.135803	393.399658
285.185242	360.260071
291.125	574.653625
293.141205	471.230774
303.127472	330.272003
305.142365	3320.334961
307.157074	1872.376953
309.263306	265.07132
317.142365	3079.858154
317.231354	1900.283569
319.158936	2496.478271
319.247101	1145.122192
321.152985	314.619781
329.145264	335.351685
331.159027	3276.832031
333.174835	5030.294922
335.242218	5398.73877
337.25827	3986.278564
343.158417	324.576172
345.174713	293.189392
351.238068	497.457977
353.253296	17261.105469
355.159943	558.277893
356.272888	555.864807
357.175262	1843.851929
359.192993	1546.546875
361.204926	330.313751
369.174591	2935.483154
373.207825	818.210449
383.193146	646.631653
397.205994	825.075195
399.221344	496.823517
411.217529	489.873688
413.236023	1658.520264
423.219391	446.629395
425.235748	226.606735
437.234253	966.806702
439.246216	470.568268
440.251831	259.623627
443.256134	354.469971
451.252136	258.818237
461.27066	1757.426514
467.281525	634.15564
479.280334	69714.054688
497.290588	209881.90625
497.907928	1008.814697
515.300659	1229.081665
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432036
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432036
SCANS=5400
20.491985	26.0
20.562618	28.0
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31.796106	35.0
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35.774559	22.0
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69.032402	67.0
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453.569	25.0
471.70163	25.0
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564.668396	24.0
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757.225281	26.0
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777.248901	28.0
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805.590881	21.0
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861.728882	27.0
862.267761	21.0
864.390015	33.0
900.634399	23.0
901.185181	23.0
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937.802124	22.0
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967.667786	21.0
980.613708	23.0
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996.312866	23.0
996.951355	23.0
1005.571289	25.0
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1024.131348	22.0
1031.704224	25.0
1048.562622	36.0
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1128.928467	25.0
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1232.756104	34.0
1248.756714	23.0
1249.035645	21.0
1261.812988	27.0
1296.904907	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432037
PEPMASS=173.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC/C=C(OC)\C(OC)=C\O
INCHI=InChI=1S/C8H12O4/c1-11-7(4-3-5-9)8(6-10)12-2/h4-6,10H,3H2,1-2H3/b7-4+,8-6-
INCHIAUX=RQJZUUPDEMMVDL-MTCKZIEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432037
SCANS=5401
24.848999	23.0
31.825602	26.0
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155.028275	55.0
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156.976471	69.0
170.74054	25.0
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308.72287	25.0
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365.270203	22.0
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476.843323	37.0
558.556152	27.0
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617.681091	31.0
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859.745789	24.0
866.375488	22.0
898.776001	35.0
927.434021	25.0
988.942505	52.0
1035.342407	25.0
1113.924805	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432038
PEPMASS=183.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432038
SCANS=5402
37.007278	311.703308
38.015213	332.359619
38.017445	138.643295
39.016453	100.691978
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121.042084	1118.336548
122.952438	124.280762
123.006653	73.574493
123.046814	21264.814453
124.053246	378.714874
125.025818	22599.367188
128.96138	169.544327
130.979034	106.442711
139.042068	602.352844
140.048645	31267.839844
146.961304	387.166656
154.063293	417.709167
155.072037	960.483337
169.071808	83.858162
174.965286	289.529175
183.064804	254.041016
183.091156	92.709183
184.110107	85.858162
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432040
PEPMASS=271.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432040
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432040
SCANS=5405
39.02309	49.962334
41.038746	51.184631
43.017811	272.183075
51.022831	51.256809
55.017826	100.878891
55.053616	91.72007
65.038254	38.459808
67.053596	851.760132
67.058907	38.6054
69.070419	112.450546
71.04892	456.333374
77.038361	2507.860107
79.053795	2352.345459
81.033363	67.183266
81.06974	3478.91748
83.084328	101.963104
85.064651	409.520142
85.068863	30.739964
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91.054451	3441.999512
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94.041733	127.946838
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102.049385	48.459042
103.056419	1269.521851
103.058792	91.670662
105.072136	6830.681152
105.085304	41.373875
106.079056	74.835045
107.051567	4396.637695
107.05706	86.284561
107.087776	2282.212402
109.104088	1061.704956
111.082664	374.589783
111.0877	50.695698
114.051178	50.794769
115.056641	2067.88623
116.065033	1127.263062
118.043465	43.649429
119.052612	155.705566
119.087639	258.574738
121.067108	1644.641357
121.102989	467.070496
125.09816	148.132248
126.102081	58.638672
127.056633	1139.892334
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128.068802	81.283958
131.050995	2616.341797
131.056198	146.964111
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132.058884	445.738892
133.051834	48.374771
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133.082214	71.265823
134.067459	352.601074
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139.055603	57.909657
141.070999	3719.002686
141.091888	49.27903
142.077682	160.819443
143.049622	172.103333
143.086685	175.298416
144.057968	5588.178223
144.080933	30.067204
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147.080887	1331.337769
147.118317	59.452019
151.048325	63.976219
151.111053	74.475883
152.062195	107.883774
153.069489	610.463745
154.077591	137.193008
155.052216	51.726685
155.08255	34.021008
155.086716	477.220062
156.057526	43.33316
157.041672	46.046299
157.065201	28000.363281
157.073776	66.833694
157.10173	51.283398
159.065887	47.401348
159.080719	30624.400391
159.094406	72.400505
159.117035	87.649071
161.097107	266.765747
165.062286	38.11277
165.068756	1022.15448
166.080582	73.479149
167.084518	842.296875
168.055649	188.836411
169.065186	200.796158
169.076584	307.841217
169.099564	144.830017
171.079742	2176.196777
173.09491	1748.877075
173.112213	31.084967
175.076233	113.843796
177.066956	140.40976
178.071594	30.105619
178.07634	316.723114
178.077499	37.388294
179.084351	1539.781738
181.062668	972.275513
183.079193	3767.967041
183.117157	51.619801
184.088898	205.335831
185.094711	2217.127441
186.104065	32.7897
191.084198	184.602356
193.102692	234.742065
194.075546	81.106522
195.077682	324.276001
195.081085	192.945053
196.085159	695.870117
197.094742	11208.1875
198.115417	63.253334
201.117126	42.892361
201.126129	2148.957764
207.11351	47.027611
208.087555	54.030678
208.115631	30.33547
209.094955	887.669617
211.11026	3477.462891
211.119202	49.323086
213.126572	6692.676758
223.110474	57.788586
224.117386	260.11911
225.127075	959.350464
229.11998	27.4653
237.127213	56.374477
238.135391	250.48111
238.140228	59.55022
251.13562	55.91592
251.145233	67.604149
253.04335	36.350609
253.139862	34.979435
253.159607	15572.882812
271.172394	1799.915771
271.194641	86.835632
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432041
PEPMASS=143.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432041
SCANS=5406
38.014202	71.275299
39.02301	285.1073
53.001732	158.029449
55.933754	176.006119
57.033325	91.381058
57.045124	141.23819
68.997643	75.105766
69.034096	188.869415
69.044739	391.7966
70.06559	143.8927
72.0802	387.725067
72.936562	107.195877
97.029274	546.707886
113.025658	215.723175
113.028473	228.391663
114.107033	169.128738
126.032883	274.783722
142.134811	818.885071
143.036087	656.730957
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432042
PEPMASS=354.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O
INCHI=InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
INCHIAUX=JWZBXKZZDYMDCJ-IJPFKRJSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432042
SCANS=5407
77.038818	83.627579
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81.069832	218.363708
91.054855	198.385498
93.070808	236.913132
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149.094727	91.110252
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195.136353	171.043793
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207.141647	100.66037
209.150528	53.945477
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213.1604	197.934601
223.146088	218.771683
227.177658	72.176208
235.169708	63.707897
238.169617	47.94548
241.192627	156.47641
245.153015	64.882545
255.205109	71.625603
273.187592	133.848465
319.2453	111.338951
337.257477	234.504456
354.238556	544.84082
355.253143	116.473457
355.271362	236.86882
356.236969	46.28154
356.272247	463.834015
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432044
PEPMASS=391.289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 6k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@]12[H])CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC1=O
INCHI=InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
INCHIAUX=JWZBXKZZDYMDCJ-IJPFKRJSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432044
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432044
SCANS=5409
55.054268	811.763916
67.054085	3615.870361
69.069794	954.083313
77.038345	1315.712646
79.053909	3465.18042
81.06971	8836.06543
83.048859	1189.449463
83.085274	1530.928223
85.06456	2496.766602
91.054253	5270.594727
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97.066238	1499.016479
97.102348	892.359802
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101.061462	3533.48291
105.072021	12671.450195
107.051773	881.099243
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109.066833	4759.99707
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111.082916	1561.082642
117.072502	3981.993164
119.087944	12626.59082
121.067329	3413.146729
121.103638	13844.578125
123.082855	11587.464844
123.119263	2474.164062
125.098526	1967.182983
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129.07225	1709.871216
131.08754	8245.880859
133.067078	844.11322
133.102829	14864.269531
135.082214	5983.455566
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142.07872	800.801208
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149.133377	8074.064941
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153.09201	1467.631836
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165.127655	2557.405273
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169.099274	908.325867
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173.095657	1424.401001
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175.110916	14459.368164
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177.126343	14312.760742
179.105682	827.698059
179.141586	1212.083862
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183.115906	1571.950562
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187.109039	1211.997681
187.146469	4048.834473
189.125931	3180.709473
189.162567	1599.869873
191.141739	3859.968994
193.121155	2975.571045
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199.146576	7489.686523
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215.141373	3091.397705
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219.1371	754.787598
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241.158524	1349.676514
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243.173523	1309.951538
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249.186218	2537.864502
253.195145	766.598328
254.204208	1318.22644
255.174866	1112.889404
255.210709	1698.268555
257.191681	863.803223
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263.201355	672.254333
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281.192017	1107.582764
287.203094	810.427185
295.208954	2465.012939
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301.219818	806.490479
309.263092	1401.449951
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313.257355	910.697021
315.236969	1792.03186
319.246704	3941.600342
327.273499	1192.802856
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355.26889	29494.212891
373.278809	727576.875
373.302399	17405.96875
373.789398	1745.832153
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432047
PEPMASS=289.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432047
SCANS=5412
88.075699	63.640617
95.086929	63.155678
118.090073	33.108494
155.08725	57.168159
161.131561	50.606823
242.249207	55.786728
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432049
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432049
SCANS=5414
39.022987	725.078552
41.038475	1863.558472
42.034058	603.759155
44.049503	2260.224609
51.022141	528.537109
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55.054173	3275.375244
56.049534	1205.310669
65.038368	1642.015137
66.047256	764.036743
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80.049316	9237.825195
80.062042	413.821777
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82.065041	13836.082031
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91.05423	8386.555664
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101.04126	1155.233521
103.055954	1504.795776
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115.056641	6462.663086
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117.07222	846.32074
118.068344	520.236206
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124.114708	3636.233887
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128.051605	11659.723633
128.064758	472.937042
129.071564	1055.414551
130.067322	43083.945312
132.082611	3375.1521
134.098557	10636.743164
136.113937	6341.130371
137.121582	419.317963
138.129532	1249.822144
139.055969	363.260101
140.050766	686.924438
142.066467	27748.480469
144.081879	10430.514648
146.059845	475.84079
146.096786	645.639099
148.112854	555.133118
152.107529	362.494171
154.065521	17984.013672
156.044327	3134.733887
156.081177	28044.296875
158.060013	3789.039795
158.096436	428.30835
159.068008	5056.604004
165.069077	732.066406
166.064285	6270.019043
166.122559	5921.922852
167.072357	15206.130859
168.067368	717.589783
168.080139	28160.017578
169.075531	5572.117676
170.058182	2080.143066
170.095734	2669.68457
171.067642	464.697937
171.090637	1961.011841
172.074722	6912.842773
180.079529	13287.600586
181.075195	4948.55127
182.095215	3480.310791
183.065628	1032.904419
183.090073	3187.706787
183.104263	366.381317
184.074615	6765.26123
185.106262	368.464233
186.090134	530.017761
191.071732	735.488281
192.078842	2825.065918
193.086929	2833.141113
194.094849	5949.974609
195.102951	1054.470093
196.074203	723.102966
196.110733	5154.86084
197.105698	5269.951172
197.114792	470.426483
198.089706	500.585907
204.078903	3825.608887
206.083359	644.839722
206.095474	4651.692871
207.089035	1353.241821
208.097702	490.576324
208.110703	2856.974854
209.105774	2247.158936
210.089844	548.224426
210.126556	1234.930298
212.104523	417.277649
214.120529	649.6297
217.085663	721.087341
217.088394	407.652832
218.094528	3875.807861
219.09166	639.309875
220.098404	377.599091
221.106384	4413.193359
222.127075	1685.050171
223.122131	5941.195801
224.142868	1095.826172
230.093475	437.291931
231.100647	485.448059
232.112076	2050.899414
233.106049	638.581116
233.120804	722.63678
234.127014	7825.084961
236.143585	1842.717163
238.159256	533.375366
246.127594	1306.507446
247.123993	1034.431274
247.132919	373.902222
248.131149	577.886597
248.14389	3692.312744
250.160156	568.775146
252.139725	2244.957275
260.143524	399.852814
265.172119	431.280701
266.156403	1465.832397
267.187286	1897.002075
275.159088	498.859589
277.172607	67283.890625
295.164978	474.781372
295.184692	566651.5625
295.205719	22586.408203
295.638733	1459.022095
295.654327	1401.447754
295.660431	587.315308
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432050
PEPMASS=685.457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H60N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-38,40-41,46-48H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,38-,40+,41+,42+,43-/m1/s1
INCHIAUX=VKXDATJRMBJBKZ-BNBSPPJWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432050
SCANS=5415
130.064133	101.325157
156.081421	76.083481
168.081802	91.89592
182.100403	43.323933
223.126251	105.906097
234.129639	91.112778
248.142731	18.805706
277.171967	2887.134033
277.197937	22.72736
295.178558	231.606903
295.185944	251.513382
649.434387	180.543564
667.444641	243.067261
667.454712	127.201729
668.435242	108.292694
685.393738	42.464268
685.418823	98.321495
685.457458	19200.574219
687.043518	16.639765
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432051
PEPMASS=440.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_3-methyl-2-buten-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C29H48O5/c1-17(2)11-13-34-26(33)9-6-18(3)21-7-8-22-27-23(16-25(32)29(21,22)5)28(4)12-10-20(30)14-19(28)15-24(27)31/h11,18-25,27,30-32H,6-10,12-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24+,25-,27+,28+,29-/m1/s1
INCHIAUX=RRKQZNOIKZVBIH-NREQDZOHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432051
SCANS=5416
25.163206	23.0
37.044186	25.0
37.450649	21.0
38.171417	21.0
55.839336	21.0
56.659992	20.0
71.801086	29.0
99.474457	24.0
108.424217	20.0
116.831924	25.0
118.019753	24.0
134.266571	26.0
152.837753	24.0
158.966431	24.0
164.598541	26.0
166.790649	35.0
171.275208	24.0
186.43335	22.0
196.385315	23.0
198.186951	79.0
220.414734	21.0
293.185883	35.0
308.002625	26.0
337.905762	28.0
374.757599	25.0
388.719452	30.0
398.429749	23.0
413.270844	443.87915
413.29892	90.0
414.271088	62.0
425.195435	66.0
431.23053	50.0
431.258118	137.631577
431.27887	4149.904297
432.155029	49.0
440.317352	91.0
470.790558	29.0
498.427795	35.0
499.232086	47.0
499.273987	33.0
499.300415	61.0
499.312408	160.0
499.340912	15807.0
499.463593	36.0
499.692932	42.0
499.926727	32.0
500.288574	32.0
500.423218	45.0
501.591431	24.0
501.759399	28.0
502.14621	29.0
502.856171	39.0
504.765106	35.0
531.030884	24.0
590.502563	23.0
596.222656	23.0
600.146484	24.0
612.073242	22.0
624.107544	29.0
662.0354	21.0
705.690186	25.0
763.792236	23.0
777.525391	22.0
801.887634	27.0
879.607727	33.0
884.407776	30.0
903.179077	31.0
904.793152	26.0
924.573669	23.0
992.331299	21.0
1010.405396	24.0
1064.321777	21.0
1193.571045	31.0
1204.50708	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432053
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432053
SCANS=5419
38.065422	75.0
39.011749	100.0
39.023567	422.0
42.033165	160.0
42.134735	111.0
43.018681	71.0
43.029034	88.0
45.572239	25.0
51.020664	71.0
51.0228	448.0
53.038246	64.0
56.025288	86.0
58.063576	167.0
62.972466	71.0
63.007706	86.0
63.019455	69.0
63.022728	1512.181763
63.57444	92.0
63.942368	52.0
65.03949	305.851837
66.006165	114.0
66.01017	127.0
67.053993	98.0
67.922913	48.0
67.933708	176.0
68.979233	56.0
69.032509	86.0
70.942276	134.0
71.930733	68.0
72.937103	197.0
74.015915	64.0
75.026939	60.0
75.997505	78.0
76.000084	74.0
77.038345	2288.540527
78.047104	79.0
79.01741	332.0
79.052208	305.0
81.033112	378.0
82.040932	1049.333374
82.053749	22.0
83.060516	56.0
84.276192	45.0
89.281433	31.0
89.939064	100.0
89.941872	84.0
90.042023	140.0
91.054115	47.0
91.991402	60.0
92.025558	2469.088623
92.036835	89.0
92.049141	62.0
92.76712	37.0
92.903061	86.0
92.969643	31.0
93.034477	766.0
94.797485	31.0
95.050301	81.0
95.391129	36.0
106.076195	54.0
107.048889	274.0
110.029724	65.0
110.03537	2178.527588
110.04628	51.0
111.042763	79.0
111.055656	104.0
111.08165	29.0
116.982338	96.0
116.997284	65.0
120.017509	42.0
123.042572	367.0
124.020462	81.0
125.058807	1005.013489
125.073112	25.0
125.765923	37.0
134.992386	108.0
134.998108	72.0
135.024475	33.0
135.044479	152.0
135.047028	88.0
136.011108	89.0
137.090271	69.0
145.134415	36.0
151.037811	102.0
151.050507	146.0
152.014297	32.0
152.05809	59.0
152.062958	84.0
153.054306	912.0
153.063507	45.0
156.280869	32.0
158.475418	22.0
172.712814	21.0
193.777939	23.0
229.282669	23.0
234.487305	21.0
239.064865	30.0
255.975189	21.0
257.435913	22.0
288.962311	21.0
345.82309	20.0
383.085175	22.0
493.109344	25.0
535.971558	24.0
565.007263	31.0
567.420776	21.0
606.012573	20.0
620.843384	23.0
656.176331	42.0
814.205322	34.0
1043.199463	23.0
1088.625854	21.0
1102.190674	21.0
1187.110107	23.0
1232.233398	26.0
1239.861206	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432057
PEPMASS=508.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_2,4-decadien-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h9-12,23-30,32,35-37H,5-8,13-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,29+,30-,32+,33+,34-/m1/s1
INCHIAUX=XXWBBUTVGSKQRV-ZWSBJFHPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432057
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432057
SCANS=5425
81.068863	338.379608
95.084724	562.806885
95.090019	73.701874
137.131317	120.043449
371.227509	52.697044
413.269196	4490.884766
413.289001	174.024139
429.263763	76.31176
431.254639	190.846115
431.280121	27096.005859
433.598999	33.846107
551.419495	35.413399
567.191833	67.009659
567.223328	56.567291
567.324036	125.903015
567.368591	162.32399
567.40094	90308.125
568.060242	218.668015
568.375	171.237045
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432058
PEPMASS=489.969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_2,4-decadien-1-ol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C34H56O5/c1-5-6-7-8-9-10-11-12-19-39-31(38)16-13-23(2)26-14-15-27-32-28(22-30(37)34(26,27)4)33(3)18-17-25(35)20-24(33)21-29(32)36/h9-12,23-30,32,35-37H,5-8,13-22H2,1-4H3/t23-,24+,25-,26-,27+,28+,29+,30-,32+,33+,34-/m1/s1
INCHIAUX=XXWBBUTVGSKQRV-ZWSBJFHPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432058
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432058
SCANS=5426
81.068863	338.379608
95.084724	562.806885
95.090019	73.701874
137.131317	120.043449
371.227509	52.697044
413.269196	4490.884766
413.289001	174.024139
429.263763	76.31176
431.254639	190.846115
431.280121	27096.005859
433.598999	33.846107
551.419495	35.413399
567.191833	67.009659
567.223328	56.567291
567.324036	125.903015
567.368591	162.32399
567.40094	90308.125
568.060242	218.668015
568.375	171.237045
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432062
PEPMASS=501.898
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_methyl 4-hydroxyphenylacetate [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
INCHI=InChI=1S/C33H48O7/c1-19(5-12-29(37)40-23-8-6-20(7-9-23)15-30(38)39-4)24-10-11-25-31-26(18-28(36)33(24,25)3)32(2)14-13-22(34)16-21(32)17-27(31)35/h6-9,19,21-22,24-28,31,34-36H,5,10-18H2,1-4H3/t19-,21+,22-,24-,25+,26+,27+,28-,31+,32+,33-/m1/s1
INCHIAUX=NFMBZIZERPHVTI-FISWRYIWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432062
SCANS=5432
77.03833	863.010681
79.053902	209.92894
81.06929	451.109863
85.065483	211.78891
91.054672	2000.889282
93.070427	1453.917969
95.086281	576.379761
101.060143	408.699738
105.032494	481.098724
105.069382	745.821899
107.048035	336.891815
107.085114	903.995422
109.101898	354.858032
117.069496	643.324463
119.086052	819.183167
121.052528	166.405472
121.064407	36638.59375
121.100471	340.091248
123.115364	247.086594
125.095772	257.514099
128.061584	370.065613
129.068115	298.647369
129.071228	450.218933
131.084488	1122.864868
133.099716	1012.645447
135.116302	705.758545
137.095383	186.665771
141.06752	730.517395
143.084457	2043.389771
145.100784	2572.882812
147.116028	1723.263672
149.05899	40189.421875
149.131073	417.831451
155.085419	1224.391846
157.100555	2062.217285
158.109222	248.40094
159.115936	2294.292725
161.0952	211.024414
161.130707	1172.876099
163.110565	601.335754
163.146744	202.323013
167.067535	173.915283
167.082535	463.581848
169.099976	1272.163696
171.115448	1213.068848
173.131454	3539.812012
175.111008	251.459991
175.148621	282.624023
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183.116501	876.227966
185.133362	846.413452
187.110596	221.442871
187.148056	662.866821
189.126114	480.597351
191.143097	224.010452
195.116913	556.734314
197.132278	4488.262207
198.141479	460.188599
199.147568	5456.581055
201.128204	260.022858
201.164139	184.787277
205.123001	255.554855
207.117889	235.739182
209.132233	550.273743
211.148499	1522.000122
213.126846	245.417374
213.163986	2641.759033
215.140274	187.003876
215.181168	358.076965
221.133347	219.49913
223.149017	1112.974365
225.164429	3203.772949
227.143265	208.135162
227.179825	6111.160645
229.157974	325.681854
231.139496	158.624756
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295.207245	432.714569
295.243652	363.835907
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300.210815	1350.416504
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309.267517	202.275192
311.205475	1082.887451
313.220612	665.743469
315.214752	556.687744
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317.230957	1230.312988
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320.246185	295.884125
321.188538	141.82373
321.223785	360.13382
325.218872	478.04068
329.229797	290.592529
335.241028	3486.738037
337.239868	288.80304
337.256866	14980.289062
339.235382	2698.10498
343.246887	148.74115
347.203949	471.518463
349.222351	155.261276
353.232513	210.106964
353.251678	18450.453125
354.259216	25439.212891
389.250641	145.509064
395.221161	222.868607
407.279236	484.612488
409.236816	242.487076
425.28833	1410.036011
443.296448	3071.878906
449.266602	416.852051
449.277374	375.120178
467.296021	482.315125
472.292999	146.284073
503.316284	24088.050781
521.325195	215.99884
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432064
PEPMASS=517.892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_syringaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=DQMHTBRHITUXAZ-OEVVECLKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432064
SCANS=5435
93.070374	125.686523
119.085197	144.335007
123.04409	275.477905
131.082809	134.089645
145.100006	317.187866
149.09549	53.104492
155.069687	322.860504
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157.10321	160.099548
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183.063995	1126.259155
185.131577	106.529366
199.147369	163.221176
209.131958	187.930344
213.162827	287.547577
215.177063	50.706509
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237.1651	98.88047
239.179947	138.978806
241.198761	164.514206
243.175568	63.830795
253.194916	78.1791
263.180817	73.492577
265.196442	103.776169
295.245239	84.653168
319.247559	436.717743
337.253845	636.75769
519.309631	1518.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432070
PEPMASS=480.37
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22+,23-,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-DBCSGPSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432070
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432070
SCANS=5444
42.623535	115.0
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133.098755	537.740601
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157.093964	108.045456
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159.114975	1145.027588
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171.115509	586.819153
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195.13739	199.488373
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243.17601	842.625
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249.166183	276.578949
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281.189209	161.0
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287.205841	101.328362
293.227753	179.0
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295.211304	311.714294
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309.221954	190.0
309.25946	456.793335
310.227936	137.0
311.240265	145.083755
313.22049	103.0
319.244324	2468.566895
327.234222	125.0
337.256622	6758.149414
338.275848	113.0
353.257294	159.897263
354.258728	258.871643
355.267914	4532.212402
371.261719	127.0
373.27536	909.308838
408.33252	126.0
409.313446	5728.552734
426.338959	4614.35498
426.366364	171.846161
427.301422	132.803848
427.32251	2098.469727
444.349945	16026.842773
445.332336	1343.444702
445.363861	343.0
462.332397	216.084412
462.359985	40382.777344
462.71347	122.0
480.370117	3213.224365
481.364868	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432071
PEPMASS=423.89
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_2-butene-1,4-diol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-24,26,29-32H,6-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,23+,24-,26+,27+,28-/m1/s1
INCHIAUX=SMUDFKUCOJKQAL-RFVJNONWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432071
SCANS=5445
91.05484	129.298325
93.07029	257.350037
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101.058304	145.156342
105.06958	309.007172
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121.101173	416.223999
131.085953	265.329803
133.098892	67.702606
135.114624	91.260529
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143.085632	229.365479
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159.114731	304.969482
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169.124344	58.121029
171.115509	161.761932
173.130951	348.747101
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185.13063	171.555511
187.144958	89.872444
195.139847	80.255005
197.131226	140.352081
199.14653	723.492188
207.137451	52.531021
211.146713	107.500252
213.163406	256.655334
215.14592	39.03233
215.17514	61.808247
215.185059	40.256329
223.148575	134.898605
225.164398	109.679405
227.180847	463.240234
239.181259	92.439156
241.165146	55.059669
241.198486	80.323349
245.156403	64.717415
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249.161972	27.396709
251.16655	54.038948
253.195969	109.031471
253.19957	137.861786
259.171387	159.691971
263.179382	87.519135
319.245728	79.182465
323.232727	97.783325
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337.256531	306.410492
339.238342	57.464878
353.248657	82.424698
354.259399	186.96347
355.267029	789.363281
371.260468	76.218582
425.222961	41.622612
425.236206	44.521397
425.307587	1377.259644
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432073
PEPMASS=488.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCCCC(O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-27(36)37-13-5-4-6-21(33)17-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(32)14-19(29)15-25(28)34/h18-26,28,31-35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=WTCWGRKQQTWUEA-NMZYKJINSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432073
SCANS=5448
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1291.077393	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432077
PEPMASS=585.398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=ZZXXFFPNAKGVPL-GOMOODBVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432077
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549.378357	472.205872
550.391968	16.558735
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432079
PEPMASS=571.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-23(14-32)28(39)27(38)22(35)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(33)10-16(29)11-21(26)34/h15-21,23-24,26-28,31-34,36,38-39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,23-,24-,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=ADILGSWRWFWWQC-DFHJJDMLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432079
SCANS=5456
431.276825	373.800568
575.320007	125.840416
593.25177	38.823109
593.287842	100.452011
593.328735	32190.753906
593.46283	133.336838
594.045959	37.596539
594.185425	58.806923
594.291199	82.581482
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432080
PEPMASS=563.948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33+,34-,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-AULOILKASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432080
SCANS=5458
50.144905	102.0
66.965149	86.0
78.706604	84.0
80.65123	94.0
81.069855	231.0
93.071053	156.0
95.086098	226.0
105.070518	238.0
107.048447	127.0
107.08596	331.399445
109.099762	75.0
109.114677	123.0
111.113892	88.0
113.062004	79.0
116.063217	73.0
119.085579	443.0
121.099548	220.0
123.081337	164.0
128.062286	89.0
129.10054	94.0
131.083847	150.28627
131.086349	308.713745
133.101181	367.264099
133.625961	75.0
135.079498	3299.0
135.083923	294.0
135.115906	347.0
143.083969	269.0
145.100098	670.552612
147.112656	318.411133
147.117508	188.588867
149.094467	161.0
149.098877	134.0
149.131271	144.0
151.109909	154.0
155.084259	78.0
157.10231	169.0
159.115601	888.762878
161.125839	74.0
161.136673	222.190765
163.11113	318.0
163.14711	122.595505
171.116913	502.0
173.129013	499.275269
173.134003	223.724731
175.112305	179.459457
175.146255	228.0
177.126053	78.0
179.136917	89.0
181.099365	77.0
183.095215	94.0
183.109894	92.0
183.117126	206.0
185.135269	221.0
187.110962	125.0
187.115173	75.0
187.150589	297.625
189.126984	416.090546
195.116714	221.0
197.130997	353.583344
199.147903	1647.402466
199.186935	86.0
201.128677	67.0
201.163803	293.0
203.178268	82.0
207.131088	93.0
211.14769	197.0
213.155518	173.0
213.164581	536.930664
215.17836	335.0
223.14801	233.0
225.165329	412.0
227.179565	692.907593
229.157501	279.0
237.165268	117.0
237.172089	112.0
239.179337	594.595215
241.124374	205.0
241.15184	81.0
241.161652	108.0
241.194611	538.0
241.20076	241.0
243.18634	95.0
249.163528	140.0
251.182999	169.0
253.195251	79.0
254.204391	173.882355
254.206284	144.0
255.177643	89.0
263.182281	172.5
265.197723	203.242432
267.19165	90.0
267.207794	75.0
269.154877	84.0
277.197998	137.841125
281.189209	79.0
283.203064	104.0
293.223541	122.390625
295.208282	94.0
295.242401	393.0
309.220917	247.0
309.264984	148.0
311.166077	252.694321
311.170197	263.452759
319.245605	1648.073364
320.259705	152.0
325.193787	90.0
337.256317	3192.9375
351.197815	77.0
383.330444	81.0
391.221588	94.0
391.228973	102.0
403.230865	170.447754
413.286896	108.0
417.246796	179.0
471.289642	299.924408
485.294922	87.0
511.312531	162.0
511.322937	77.0
564.165649	115.0
565.367798	12963.941406
566.342041	117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432082
PEPMASS=619.392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33+,34-,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-AULOILKASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432082
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432082
SCANS=5460
22.19507	21.0
30.334305	22.0
46.949955	24.0
52.027058	27.0
58.214581	27.0
72.369888	37.0
82.483315	37.0
96.077507	130.0
98.814278	22.0
109.578949	23.0
140.061264	87.0
140.06604	1387.0
144.085556	24.0
221.591141	21.0
227.551361	25.0
257.519836	35.0
267.636993	21.0
299.248291	21.0
306.12323	24.0
316.851532	21.0
355.27002	64.0
374.369965	21.0
429.184113	56.0
454.381714	23.0
456.626404	21.0
502.327545	65.0
540.026733	33.0
549.343262	46.0
583.400757	31.0
587.370667	44.0
607.482971	25.0
617.416077	37.0
618.390747	85.0
619.378967	48.0
619.455078	69.0
620.344421	41.0
624.366394	33.0
636.983582	23.0
637.210205	30.0
637.37207	35.0
654.829834	23.0
730.612732	21.0
780.924072	26.0
885.170959	22.0
909.283447	34.0
1043.651978	33.0
1078.437744	28.0
1179.406006	23.0
1210.249512	23.0
1262.268921	21.0
1292.520752	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432086
PEPMASS=457.873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b_3-hydroxybenzaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C31H44O6/c1-18(7-10-28(36)37-22-6-4-5-19(13-22)17-32)23-8-9-24-29-25(16-27(35)31(23,24)3)30(2)12-11-21(33)14-20(30)15-26(29)34/h4-6,13,17-18,20-21,23-27,29,33-35H,7-12,14-16H2,1-3H3/t18-,20+,21-,23-,24+,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=IJTZDTZQTRRMSL-QECHKVFTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432086
SCANS=5465
109.099388	156.219955
159.116623	100.99958
163.112381	75.592239
173.132202	402.889465
197.132568	198.389771
205.082367	131.1465
213.16452	289.699524
241.195663	133.998749
459.291229	2123.824707
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432091
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432091
SCANS=5470
43.017311	710.107971
51.022358	171.42511
53.038357	78.80558
68.995621	134.218735
77.038612	946.132629
79.054382	172.210403
107.045319	16.028072
107.049591	1989.84021
135.043686	827.740784
153.055435	270.492737
153.06488	55.918335
265.655823	10.219597
1178.504883	14.079785
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432092
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432092
SCANS=5471
37.006649	339.86554
38.015156	277.756378
38.636806	83.240623
39.023182	4549.431641
41.03854	3486.088135
43.018921	98.379684
49.006268	122.497749
50.014977	1552.093384
50.976448	64.254128
51.022865	7708.19043
51.030594	159.248032
51.992546	66.987999
53.001358	425.339569
53.039177	449.764374
55.017883	2393.515381
55.021828	81.245125
55.054127	103.851936
56.94294	76.627815
62.016487	72.234627
65.038506	17508.416016
66.046745	387.979675
67.054108	5696.946289
68.025764	552.775452
68.981178	74.379684
68.996239	165.361694
77.002556	74.877434
77.038498	76926.25
77.048355	113.781876
77.759392	30.124063
79.01767	2387.565918
79.022202	104.676285
79.054878	140.777374
80.025314	7286.651367
80.973244	114.505249
81.033363	2092.665283
81.066231	49.001499
83.047966	168.113556
84.054306	79.13456
84.959129	686.148621
92.025658	204.597809
93.033455	5315.42627
94.042656	711.091736
95.049255	72924.085938
96.019913	995.245178
97.028496	14240.995117
97.065506	89.757874
97.069901	71.611313
100.95443	408.52774
102.96917	498.377777
105.034195	312.047424
105.045486	379.810364
107.01281	3228.427734
109.03019	502.935089
110.03624	1669.485107
118.966484	84.620316
120.979126	97.871437
121.028046	338.599304
121.040207	558.595337
121.04438	66.254128
122.033844	195.267624
123.03231	53.86694
123.043877	17949.597656
125.023193	17454.666016
127.077591	78.0
128.959015	120.611313
138.032379	79.251122
139.038162	469.453064
140.046219	29991.849609
146.958633	314.161682
147.959686	134.345871
152.034821	105.260124
153.055161	165.09256
154.061401	456.958313
164.970413	208.326508
166.048737	94.774376
174.964249	162.638306
183.090866	73.630814
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432094
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432094
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432094
SCANS=5474
43.018532	258.708862
53.038483	56.077415
55.018143	96.192581
55.053452	100.745033
65.038498	265.201782
67.054245	884.625427
69.070976	88.962898
71.048782	603.919617
71.052643	72.391968
77.038422	2353.86499
78.047104	63.313622
79.053902	2316.027832
81.069641	2820.252441
83.085159	51.416901
85.064865	355.093994
91.054901	3237.817627
93.069939	1987.717163
94.041504	203.278976
95.085197	1297.294189
97.065231	249.985886
102.04554	59.264736
103.054146	1773.867432
103.061646	45.682449
103.094307	36.747986
105.069618	7158.888672
105.080711	28.786098
107.048935	4977.393066
107.054199	89.022438
107.08577	1634.201782
107.129524	14.618719
109.10112	868.656799
111.079826	650.463928
115.05397	2904.167725
115.059845	94.402641
117.069969	789.576416
118.041557	100.023308
119.047752	44.692772
119.059196	48.675014
119.086021	293.059723
120.057167	84.435921
121.064415	1445.785767
121.10051	311.716553
125.095421	204.472977
127.054192	1700.353027
130.073608	94.55011
131.048309	2807.275146
131.055603	199.494644
131.084702	2731.719482
131.623535	26.80057
132.056763	381.526489
132.090683	42.013638
133.052139	54.079472
133.064209	31424.5
133.1008	124.749374
135.080322	128.460709
137.093735	67.654762
139.05484	25.239492
141.069016	3760.710693
143.048416	233.678543
143.085358	172.155914
144.056259	6232.904785
145.100067	385.7677
145.105789	49.569996
146.071503	166.168991
147.080322	1144.408691
147.115845	55.845528
151.005081	51.912285
151.051483	56.326897
151.112061	209.371811
152.060684	305.757721
153.068924	378.328705
154.077835	435.122681
155.058029	49.772488
157.06395	26905.912109
157.077515	43.179771
159.035492	34.345135
159.047287	61.074284
159.079849	30020.613281
159.11528	38.125984
161.094742	329.627594
163.074493	61.835995
165.068741	1084.065308
167.084763	760.472961
168.053268	61.12204
169.063721	253.694702
169.068863	94.013588
169.077759	146.013321
169.100525	332.492065
170.074295	387.176971
171.079483	2384.851807
173.096024	1761.66394
175.074387	200.120346
178.078506	420.039856
179.08519	1465.239258
181.064285	1013.471313
183.066711	75.095924
183.080063	3740.415039
183.08902	108.86174
183.116562	40.938507
185.095596	2166.596191
187.111389	138.166946
193.102234	160.812332
194.074448	216.061081
195.078125	563.862122
195.117371	42.61525
197.095779	10229.125
198.08905	42.72197
198.116119	42.834187
201.127655	2299.833008
203.105591	68.955338
207.081924	72.995804
209.096283	826.195923
210.104507	73.52356
211.111084	2944.151611
212.118835	496.335815
212.12677	26.71636
213.127716	6125.981934
221.134567	37.823116
223.114807	175.034439
225.128342	851.020874
225.164291	27.983706
226.123672	54.070827
227.142654	107.242462
229.124329	28.982677
237.12973	95.134209
238.136185	305.649292
251.146149	192.175522
253.160233	13689.442383
253.178116	64.524803
253.198105	27.533033
271.172058	1348.972168
271.187073	52.461548
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432095
PEPMASS=409.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12b [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BHQCQFFYRZLCQQ-BJOVICNYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432095
SCANS=5475
69.797836	38.0
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142.063934	40.0
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150.126114	99.0
150.134583	52.0
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170.058823	175.0
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226.145493	96.0
235.132904	73.0
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251.042267	64.0
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307.189301	46.0
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325.184875	42.0
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338.286743	86.0
349.235046	36.0
355.236542	33.0
362.945099	67.0
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373.967255	32.0
377.384644	28.0
381.289398	95.0
389.6362	34.0
391.275818	80.0
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398.069427	44.0
408.279724	80.0
409.288757	8740.831055
409.344971	32.0
410.041931	40.0
410.276154	182.0
410.401642	29.0
416.276855	34.0
451.12146	29.0
545.119507	55.0
573.441589	31.0
634.416199	29.0
747.938477	47.0
940.49707	33.0
969.726013	35.0
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996.786987	32.0
1119.031982	31.0
1125.232422	34.0
1144.359985	29.0
1265.780273	36.0
1292.368164	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432097
PEPMASS=289.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432097
SCANS=5477
73.066399	89.811836
85.0616	169.962067
91.054161	133.754929
109.100502	124.913506
115.056908	87.49469
119.049667	88.158577
129.068481	109.099396
145.063583	82.295906
157.101456	91.6912
171.138916	164.955246
195.119965	86.615326
215.144089	80.782249
243.171585	81.405914
243.18132	83.904915
271.210358	146.902145
289.216919	112.096268
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432099
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432099
SCANS=5479
39.023056	831.866394
41.038712	1485.959961
44.049503	2394.068848
53.038342	3178.96167
55.054134	3087.45459
56.049484	1602.542358
65.038338	1792.029541
66.045952	945.304626
67.041779	1689.821411
67.054207	8247.177734
68.049538	3307.125732
69.057472	1153.965576
70.064926	2293.949463
77.038429	10676.880859
79.054108	43809.445312
80.049591	11867.921875
81.057129	2309.532959
81.069862	62807.960938
82.065102	20229.337891
84.081017	2952.12085
91.054329	11017.822266
93.056984	2365.691406
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94.065239	8045.790527
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96.081108	8566.301758
101.039146	1002.395874
103.054581	1886.86377
105.069756	6385.122559
106.064697	4764.863281
107.072136	1515.077637
107.085609	4439.645996
108.080734	15977.53418
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110.096367	14924.941406
115.053749	7564.043457
117.056427	924.986145
117.069427	1576.188843
118.06546	936.471375
119.071983	864.374878
120.080505	3859.925537
122.096275	9008.148438
124.111855	6448.290039
128.04895	12692.397461
130.064728	75087.554688
132.080383	6635.166016
134.095963	17727.28125
135.103439	3589.987549
136.111465	15147.3125
137.118988	955.968018
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142.064499	37060.480469
145.083755	932.844055
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148.111481	1223.063965
154.064545	23516.228516
156.043808	4154.940918
156.080139	39101.675781
158.059555	5886.186035
159.06723	7900.598145
166.064713	8633.068359
166.12175	14517.722656
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172.07515	11322.351562
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199.08609	1176.590576
204.081207	4059.083008
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217.088928	1968.817871
218.097183	4507.759766
219.093506	1065.938599
219.104675	2773.556641
220.112534	3775.282471
221.107773	6207.077637
222.116119	5516.479004
222.128098	2634.52417
223.123795	11765.282227
224.144073	1846.706055
230.097931	828.851074
231.105591	856.456665
232.113556	3319.438232
233.108536	1037.311523
234.128967	14805.427734
236.144348	3285.202637
238.159805	1396.475098
246.129639	2566.41748
247.123383	867.702271
248.145416	6740.976562
249.140701	2667.831299
250.160141	1379.126831
252.139801	4553.183105
260.144623	1111.976074
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266.155823	2873.175781
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277.173096	143636.078125
277.193695	3893.953857
295.184082	1465705.375
295.205505	75613.429688
295.262695	1464.616821
295.323181	840.742493
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295.465027	915.554993
295.583893	1241.835571
295.638306	3392.796631
295.651245	5298.788574
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432100
PEPMASS=503.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_4-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H46O6/c1-18(17-31)6-5-13-36-27(35)10-7-19(2)22-8-9-23-28-24(16-26(34)30(22,23)4)29(3)12-11-21(32)14-20(29)15-25(28)33/h5-6,13,17,19-26,28,32-34H,7-12,14-16H2,1-4H3/b13-5?,18-6+/t19-,20+,21-,22-,23+,24+,25-,26-,28+,29+,30-/m1/s1
INCHIAUX=BAEBTQRNVOMBOF-NNUMNPDWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432100
SCANS=5480
337.261505	22.423506
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502.344574	67.165802
503.276428	1012.487976
503.335114	19940.216797
503.366791	29.244768
504.366241	65.671684
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432101
PEPMASS=685.458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VKXDATJRMBJBKZ-FWJNAAEHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432101
SCANS=5481
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685.42395	71.99485
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685.506531	32.595783
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432102
PEPMASS=440.331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_3-methyl-2-buten-1-ol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RRKQZNOIKZVBIH-WKRPXWFXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432102
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441.274445	84.0
441.310181	210.0
441.340729	1350.460205
441.354889	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432105
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432105
SCANS=5486
37.008842	97.858994
39.022446	161.976593
43.010864	37.375702
43.017715	2435.976807
50.014503	66.590347
50.019047	26.072693
51.022781	525.134216
53.037426	130.349609
55.017323	56.872555
62.015049	102.912987
63.022705	212.861908
65.038841	195.452652
68.996521	805.96936
70.97924	29.084038
72.936195	127.750824
77.029396	29.119568
77.038322	5283.75
77.047844	43.589237
79.054306	518.712402
89.941071	45.579834
93.033882	217.946152
107.048897	6730.961426
111.044014	263.235779
134.991577	58.412655
135.009445	102.488091
135.037857	52.970623
135.043777	3002.313721
153.053284	1215.90332
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432112
PEPMASS=386.288
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1
INCHIAUX=DLYVTEULDNMQAR-IORFIOCPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432112
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432112
SCANS=5496
22.705235	26.0
36.938267	28.0
45.937725	29.0
51.976318	82.0
52.740242	32.0
67.25116	35.0
79.833649	24.0
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105.070671	66.0
107.449532	27.0
109.10244	72.0
115.052605	92.0
115.071953	108.4375
119.095314	86.0
123.079735	149.0
123.116951	50.0
125.096535	75.0
125.150612	29.0
131.084015	280.0
133.097763	169.0
135.116577	71.0
145.100449	59.0
146.538528	34.0
147.115173	172.0
155.474655	32.0
157.104095	92.0
159.113419	287.0
159.591003	27.0
159.741852	22.0
161.012619	33.0
161.13446	171.0
166.33815	27.0
171.114716	72.0
171.239944	25.0
175.143158	70.0
180.958328	22.0
186.142197	92.0
197.131119	72.0
197.235046	22.0
200.152985	34.0
209.133804	68.0
209.158066	77.0
213.166779	146.722229
220.130585	25.0
233.179138	109.0
237.187469	95.0
239.182327	47.0
240.18541	101.715057
247.161499	87.0
251.079773	29.0
259.15329	96.0
259.167572	55.0
261.188843	56.0
263.235535	65.0
276.562347	57.0
291.343781	23.0
293.22464	73.0
295.213257	42.0
301.20401	60.0
310.269928	50.0
315.269196	63.0
315.786224	24.0
323.557007	27.0
329.254089	33.0
337.251556	190.0
342.241547	52.0
369.280548	765.0
370.276794	75.0
387.137756	40.0
387.18045	56.0
388.289795	46.0
398.164124	31.0
410.20813	36.0
411.417969	24.0
439.018829	25.0
518.197205	23.0
548.437073	30.0
568.488403	27.0
609.313538	25.0
639.02771	28.0
664.500916	23.0
688.831726	24.0
712.361755	27.0
787.427002	51.0
795.267822	24.0
805.481079	29.0
806.248535	31.0
826.656067	30.0
831.698914	23.0
875.837585	26.0
900.871582	24.0
901.644653	25.0
904.049072	28.0
972.626587	32.0
992.546875	33.0
999.936829	32.0
1084.340942	37.0
1091.555786	29.0
1110.294434	25.0
1217.68689	25.0
1250.401611	31.0
1281.864258	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432113
PEPMASS=367.864
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1
INCHIAUX=DLYVTEULDNMQAR-IORFIOCPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432113
SCANS=5497
79.054466	69.917137
91.055275	87.022118
93.069084	85.05249
95.086067	110.553818
107.083778	256.316833
115.051888	100.139488
119.085747	360.384399
121.101166	115.274849
123.116623	149.060745
133.098953	82.270714
133.10228	118.98201
143.08609	144.165726
145.101562	180.148483
147.11644	144.11087
149.132355	57.69891
159.117767	235.636688
161.130707	149.127106
169.096344	122.523445
169.102905	104.812149
171.117569	151.961365
173.130127	118.289955
183.11557	149.506134
185.131424	248.365768
187.1492	259.749939
189.164825	107.139488
199.147537	114.693306
201.126328	58.323208
201.161667	63.270718
201.167252	117.260986
213.162094	351.848083
215.179871	77.56768
227.143082	192.289749
227.174362	68.698906
227.180588	98.767914
237.166	60.462696
241.195404	249.1577
249.184433	87.777649
254.209045	103.977882
261.187531	147.545166
275.202759	178.04689
313.212555	71.541435
319.240448	109.229813
337.258759	76.620171
369.265106	96.153351
369.269775	106.401947
369.281708	1082.523071
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432118
PEPMASS=488.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC(CO)CCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H52O7/c1-18(7-10-27(36)37-21(17-32)6-4-5-13-31)22-8-9-23-28-24(16-26(35)30(22,23)3)29(2)12-11-20(33)14-19(29)15-25(28)34/h18-26,28,31-35H,4-17H2,1-3H3/t18-,19+,20-,21?,22-,23+,24+,25-,26-,28+,29+,30-/m1/s1
INCHIAUX=OFTQWVVDHQBAPP-WXGSARDKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432118
SCANS=5503
30.223764	24.0
31.384678	43.0
42.876152	27.0
52.589161	46.0
52.802601	21.0
84.079987	200.0
86.094772	246.0
87.075317	23.0
92.782524	27.0
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101.275604	33.0
111.090111	141.0
116.192032	21.0
118.338493	26.0
119.089928	92.0
135.115433	96.0
140.067535	67.0
141.475815	28.0
148.012512	28.0
156.149109	892.693848
199.14917	63.0
239.159439	24.0
245.847809	22.0
250.236206	37.0
253.187042	68.0
261.192017	79.0
271.211334	66.0
303.747131	23.0
310.995087	23.0
337.258453	46.0
355.253204	90.0
355.268036	231.0
355.277374	34.0
385.262787	23.0
389.667511	25.0
411.421967	26.0
451.153748	58.0
458.317657	48.0
476.934204	21.0
493.311401	61.0
511.302643	71.0
515.917786	22.0
546.285706	49.0
546.343384	73.0
546.424316	1385.727417
546.440247	33.0
546.451721	96.0
559.845581	24.0
600.054993	22.0
606.11261	22.0
623.386047	23.0
700.798096	21.0
773.38385	36.0
781.753235	21.0
835.778442	25.0
916.757935	21.0
939.753784	33.0
1042.318237	25.0
1085.202026	23.0
1277.491211	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432120
PEPMASS=480.369
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C28H49NO5/c1-16(6-9-24(33)34-15-26(2,3)29)19-7-8-20-25-21(14-23(32)28(19,20)5)27(4)11-10-18(30)12-17(27)13-22(25)31/h16-23,25,30-32H,6-15,29H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23-,25+,27+,28-/m1/s1
INCHIAUX=TXFHOGSJIZXREA-SRVGAWNESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432120
SCANS=5505
67.054375	191.0
69.071098	282.0
72.080582	1273.0
73.064789	467.0
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81.069427	432.0
85.06501	261.301575
90.091499	9563.0
91.05439	338.0
93.069733	572.741943
95.085381	1177.635864
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100.075653	7665.0
105.069366	1298.038574
107.0849	1760.617554
109.100243	810.0
111.080688	540.0
114.091248	429.0
117.067696	679.992004
117.075592	196.0
119.085411	2053.901123
121.100281	1653.607788
123.080956	504.0
123.11628	494.0
125.095566	505.0
126.088737	338.84375
128.106064	606.0
129.067093	185.0
129.069702	197.0
131.083481	1247.471924
131.094589	182.0
133.099838	1665.0
135.080811	303.0
135.115356	745.741028
137.095093	279.0
140.104889	267.0
143.084198	1558.501221
144.093338	198.0
145.099899	2284.818604
147.115875	2729.966309
149.094894	501.711395
149.132034	492.111969
151.109467	193.0
154.123367	231.136703
155.084488	606.855286
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157.099869	1393.942139
159.115921	3397.908447
161.096252	428.0
161.130798	1248.735962
163.110107	738.472656
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172.132492	6279.263672
172.13945	301.923065
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187.147766	1555.129272
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213.164429	7279.872559
214.183838	185.0
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255.21048	432.096771
260.2005	182.0
263.182678	780.019043
265.196106	597.768677
269.192719	300.493988
277.196198	458.989227
278.201782	184.620697
278.213531	319.0
279.214569	427.758209
281.190826	645.116516
281.232056	219.109589
283.206696	933.524414
293.229095	655.83429
295.207153	604.462524
295.244507	1304.848145
304.229706	185.0
309.223602	809.252197
309.261627	1346.430054
318.245392	918.92981
319.244446	6035.427734
332.263428	1322.088257
336.270966	407.843384
337.23526	178.0
337.24295	281.745148
337.255707	25985.822266
354.281677	2168.96582
355.264771	1909.34436
372.292114	751.916016
408.329529	773.481812
409.312958	960.534912
410.317932	187.0
426.303436	172.013519
426.317047	475.057129
426.339691	100792.4375
426.907928	189.0
444.349457	45070.0
462.358856	14135.243164
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432124
PEPMASS=504.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H52O8/c1-19(4-7-27(35)38-15-14-37-13-12-36-11-10-31)22-5-6-23-28-24(18-26(34)30(22,23)3)29(2)9-8-21(32)16-20(29)17-25(28)33/h19-26,28,31-34H,4-18H2,1-3H3/t19-,20+,21-,22-,23+,24+,25-,26-,28+,29+,30-/m1/s1
INCHIAUX=RZGIHZBRNQHWOU-PDZAWSPISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432124
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432124
SCANS=5510
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109.10038	42.005356
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127.074814	35.450016
130.076218	25.962484
131.083588	35.270306
133.084076	31.313629
145.099762	47.313545
147.118698	50.797432
149.09642	25.760994
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155.082825	34.603771
157.09903	54.40974
159.114563	17.420221
161.132278	28.182055
165.069443	27.425459
173.128998	34.591244
175.112427	33.615723
199.147186	151.142563
207.025436	34.760822
207.032745	313.512115
211.149796	48.932312
213.162094	116.944305
215.177322	48.862156
223.057007	35.331406
223.06427	257.489594
223.149185	40.803253
225.044327	21.700075
225.164902	95.266418
227.145935	31.810528
227.177856	54.789291
227.183212	10.414948
229.162292	49.986382
231.173981	50.790886
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239.177734	21.651451
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241.161926	34.676159
242.199249	19.728241
243.174301	113.529709
248.067871	39.06562
253.195236	32.276676
255.176407	46.248901
257.153534	18.494516
263.181793	36.500221
265.203003	20.130783
277.19516	33.331123
279.21347	31.291853
281.055786	67.572823
281.191772	25.973606
283.205627	35.514698
295.244385	32.221554
309.256897	12.527026
309.260681	74.419708
309.267029	63.283787
319.24231	92.51622
319.245789	267.389038
337.245453	35.107754
337.255646	1536.501831
337.269684	28.363075
355.265564	197.707047
379.25412	20.400249
381.279877	28.690989
381.286987	43.431164
393.267334	51.374393
399.297272	38.18198
469.333954	24.696733
487.318726	36.948071
487.343414	1626.801758
488.351715	65.647072
505.34259	29.041252
505.354401	463.763214
505.367432	20.001856
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432125
PEPMASS=485.923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H52O8/c1-19(4-7-27(35)38-15-14-37-13-12-36-11-10-31)22-5-6-23-28-24(18-26(34)30(22,23)3)29(2)9-8-21(32)16-20(29)17-25(28)33/h19-26,28,31-34H,4-18H2,1-3H3/t19-,20+,21-,22-,23+,24+,25-,26-,28+,29+,30-/m1/s1
INCHIAUX=RZGIHZBRNQHWOU-PDZAWSPISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432125
SCANS=5511
128.110275	73.498772
563.277893	52.773003
563.354614	21823.300781
563.384338	107.332809
563.427734	35.888962
564.435791	504.850128
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432127
PEPMASS=548.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C32H56O9/c1-21(4-7-29(37)41-17-16-40-15-14-39-13-12-38-11-10-33)24-5-6-25-30-26(20-28(36)32(24,25)3)31(2)9-8-23(34)18-22(31)19-27(30)35/h21-28,30,33-36H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,28-,30+,31+,32-/m1/s1
INCHIAUX=ZZXXFFPNAKGVPL-RTPLYCMYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432127
SCANS=5514
22.899351	28.0
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35.86969	37.0
52.508335	21.0
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195.115967	96.0
195.122314	85.376289
195.142639	115.0
200.154373	75.0
209.135223	77.0
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245.567856	31.0
260.204285	27.0
263.182709	69.0
279.438049	23.0
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337.257355	543.828125
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399.289886	124.0
410.751831	25.0
421.136688	34.0
423.157776	30.0
487.332825	110.0
531.36084	335.0
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549.387146	39.0
559.406738	27.0
589.783752	36.0
667.882874	32.0
685.443481	25.0
688.484741	34.0
736.083313	25.0
743.188843	21.0
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884.833496	29.0
900.969238	23.0
1104.374756	30.0
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1270.855957	25.0
1295.542969	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432129
PEPMASS=585.399
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C32H56O9/c1-21(4-7-29(37)41-17-16-40-15-14-39-13-12-38-11-10-33)24-5-6-25-30-26(20-28(36)32(24,25)3)31(2)9-8-23(34)18-22(31)19-27(30)35/h21-28,30,33-36H,4-20H2,1-3H3/t21-,22+,23-,24-,25+,26+,27-,28-,30+,31+,32-/m1/s1
INCHIAUX=ZZXXFFPNAKGVPL-RTPLYCMYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432129
SCANS=5516
121.10405	28.964113
133.084671	47.417034
133.099274	20.805359
159.117157	42.060654
185.131241	22.909687
195.119553	68.443306
199.149033	67.541924
215.175522	15.590111
223.148911	24.950384
225.164322	68.235535
227.179504	49.378998
241.194168	29.580076
255.178864	54.107094
309.257721	68.002502
319.238739	33.411694
319.244598	366.553833
337.256317	1140.732056
338.266113	23.483637
355.264923	290.893402
355.270355	42.943531
381.282593	110.479309
399.291718	133.92775
399.298065	38.316631
531.359924	20.298998
531.366943	1574.256348
549.340088	19.820467
549.378174	917.013489
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432131
PEPMASS=571.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C30H50O10/c1-15(4-7-25(37)40-23(14-32)28(39)27(38)22(35)13-31)18-5-6-19-26-20(12-24(36)30(18,19)3)29(2)9-8-17(33)10-16(29)11-21(26)34/h15-21,23-24,26-28,31-34,36,38-39H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,23-,24-,26+,27-,28-,29+,30-/m1/s1
INCHIAUX=ADILGSWRWFWWQC-REKMDIEASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432131
SCANS=5519
156.147156	26.13788
185.042694	249.593323
413.254913	65.075294
413.268463	115.044693
431.274048	386.265686
535.360107	150.769928
575.31781	330.680023
593.135315	44.146549
593.255493	48.601486
593.329224	44509.613281
593.354126	289.920502
593.37262	36.80468
594.203308	53.378128
594.368164	30.142664
594.447876	2034.575806
595.335815	66.761627
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432133
PEPMASS=582.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
INCHI=InChI=1S/C39H54O6/c1-23(6-17-35(44)45-29-13-9-25(10-14-29)37(2,3)24-7-11-27(40)12-8-24)30-15-16-31-36-32(22-34(43)39(30,31)5)38(4)19-18-28(41)20-26(38)21-33(36)42/h7-14,23,26,28,30-34,36,40-43H,6,15-22H2,1-5H3/t23-,26+,28-,30-,31+,32+,33-,34-,36+,38+,39-/m1/s1
INCHIAUX=CBKMMRPESCCXFV-PKXPDUHKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432133
SCANS=5523
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119.084648	575.205444
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155.085678	197.812561
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183.114838	213.369446
185.097977	81.320099
185.129562	492.199799
187.112473	234.429703
187.147812	787.328918
189.124039	354.663666
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191.142029	112.681076
195.117828	93.752663
197.133911	428.425232
199.147675	2509.983887
201.127563	57.16404
201.162003	518.529053
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213.163528	2303.922363
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223.146088	216.636948
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227.144287	288.254822
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229.159012	291.414062
229.166397	51.839397
237.165207	150.381104
239.179672	506.93808
241.151215	111.282608
241.158554	318.215393
241.167542	80.102051
241.196655	1179.965698
243.176025	663.837158
254.204529	312.350983
255.175262	168.718491
263.180389	235.059891
265.2005	119.876884
269.156158	49.506432
277.196411	81.715172
279.214722	161.538773
281.191711	154.407944
283.210449	83.186333
293.228973	452.674805
295.207001	188.301834
295.245117	387.353271
309.222748	257.630646
309.260986	459.972015
311.166992	733.559753
313.258392	53.148846
319.225952	68.61779
319.244324	2145.4021
325.183777	145.714066
337.256287	6957.394043
355.267761	965.654541
431.256195	87.431458
445.27301	53.345829
455.259613	65.073868
457.272064	85.297691
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471.29187	994.567322
483.290497	126.608261
484.289886	55.084206
496.289734	40.444321
511.317688	132.334076
523.322144	104.925026
547.355347	63.777287
565.367065	42893.609375
583.378601	9484.371094
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432134
PEPMASS=563.948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=CBKMMRPESCCXFV-PKXPDUHKSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432134
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243.173706	361.412292
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255.207108	220.854538
257.190094	113.452972
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325.184753	55.377247
337.256134	3900.530518
351.19693	46.905602
363.202881	51.263832
457.272644	76.849579
469.279663	63.660442
471.288361	779.318359
565.341919	208.057739
565.367188	21361.417969
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432138
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=SALXMXDLILLSQN-ZCAGBXSKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432138
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121.097542	124.614655
121.101715	623.035095
123.080971	345.896179
123.114426	85.146675
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529.316467	10599.503906
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432139
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432140
PEPMASS=605.995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_estrone [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432140
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432140
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432143
PEPMASS=513.321
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
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INCHIAUX=IJTZDTZQTRRMSL-DKYVVGNQSA-N
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SPECTRUMID=CCMSLIB00017432143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432143
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432147
PEPMASS=443.893
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12b_p-cresol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
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INCHIAUX=ZLJLTEFXNVCIOB-OITBQALBSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432147
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432149
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CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
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INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432149
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432152
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END IONS

BEGIN IONS
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CHARGE=1
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SPECTRUMID=CCMSLIB00017432153
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432153
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432154
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432160
PEPMASS=518.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_2′,4′-Dihydroxyacetophenone [M+H-2H2O]+
PI=Pieter Dorrestein
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INCHIAUX=NBHHOMFENVZPNE-ZLNCJVRFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432160
SCANS=5555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432162
PEPMASS=555.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NBHHOMFENVZPNE-ZLNCJVRFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432162
SCANS=5557
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432165
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
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INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432165
SCANS=5561
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432167
PEPMASS=442.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_1,3-propanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YRLONYYTFCQJCC-LCMYQEPBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432167
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442.365326	829.294434
443.239258	3697.494141
443.329865	689.6922
443.351074	34657.902344
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432169
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432169
SCANS=5566
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514.65686	29.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432171
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432171
SCANS=5569
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429.335571	10426.330078
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432173
SCANS=5571
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WWZABZMZVKLNEX-CLRNUQPRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432176
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309.253906	73.666245
325.215881	85.167831
335.2724	195.133224
341.243134	50.416401
353.283478	275.032684
365.242004	66.200768
365.251709	110.437485
367.263702	284.783844
393.274384	209.818741
475.354248	1979.881592
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432178
PEPMASS=511.379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)OCc4ccccc4)CC[C@H]3[C@H]12
INCHI=InChI=1S/C33H50O4/c1-21(9-8-12-30(36)37-20-23-10-6-5-7-11-23)26-13-14-27-31-22(2)17-24-18-25(34)15-16-32(24,3)28(31)19-29(35)33(26,27)4/h5-7,10-11,21-22,24-29,31,34-35H,8-9,12-20H2,1-4H3/t21-,22?,24-,25-,26-,27+,28+,29+,31+,32+,33-/m1/s1
INCHIAUX=WWZABZMZVKLNEX-CLRNUQPRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432178
SCANS=5577
81.06987	150.330566
93.069962	185.622375
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105.070183	160.045151
107.082771	84.874123
107.086601	129.666885
109.101974	154.670059
119.082253	225.651016
121.101723	141.252396
123.078354	386.002991
133.101791	242.950394
135.115433	309.201508
137.096954	77.542915
145.100998	94.04451
147.116379	243.375076
149.131409	496.820068
155.084198	106.376991
159.11554	149.286697
161.094193	68.165924
161.13327	343.359985
163.112244	68.832802
163.147659	562.313354
171.11615	82.165283
175.146164	105.668793
175.15062	66.291161
177.125076	441.986206
189.164459	102.747612
191.141922	117.169106
197.130676	82.041962
201.163818	94.057922
203.179428	70.791481
205.123932	212.955292
215.177567	237.769791
229.157684	49.12524
229.195129	175.545456
243.214142	120.754211
245.191422	68.083916
257.189392	52.500317
257.225372	145.623016
265.195587	69.49968
271.168732	69.123962
285.184113	94.469711
297.184143	79.379059
299.197144	64.375717
309.253906	73.666245
325.215881	85.167831
335.2724	195.133224
341.243134	50.416401
353.283478	275.032684
365.242004	66.200768
365.251709	110.437485
367.263702	284.783844
393.274384	209.818741
475.354248	1979.881592
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432181
PEPMASS=795.61
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCCC(=O)O[C@@H]4CC[C@@]5(C)C(C4)C[C@@H](O)[C@H]4[C@@H]6CC[C@H]([C@H](C)CCC(=O)O)[C@@]6(C)CC[C@@H]45)CC[C@H]3[C@H]12
INCHI=InChI=1S/C50H82O7/c1-28(36-13-15-39-45-30(3)23-31-24-33(51)17-20-48(31,5)40(45)27-42(53)50(36,39)7)9-8-10-44(56)57-34-18-21-47(4)32(25-34)26-41(52)46-37-14-12-35(29(2)11-16-43(54)55)49(37,6)22-19-38(46)47/h28-42,45-46,51-53H,8-27H2,1-7H3,(H,54,55)/t28-,29-,30?,31-,32?,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,45+,46+,47+,48+,49-,50-/m1/s1
INCHIAUX=AGOBJWRKGBQRQV-LJZUSBCZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432181
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432181
SCANS=5581
27.174236	73.0
109.101738	169.0
121.100777	90.0
121.104034	99.0
123.113419	85.0
133.10054	133.0
141.089752	69.0
146.560989	74.0
147.113358	61.0
149.127686	67.950401
149.132919	215.049591
158.107086	81.0
159.113602	87.0
159.118576	105.0
161.131592	192.0
163.148788	589.072998
173.133224	90.013763
175.146912	161.0
175.154266	70.0
177.128967	87.0
177.163742	421.620239
181.119537	104.0
187.145996	107.120003
189.162201	153.78125
191.153992	65.0
191.182632	71.0
193.116547	73.0
193.123169	210.0
195.131653	171.0
195.138031	386.840485
203.180588	366.754822
207.138077	159.0
209.140778	92.0
209.155807	168.0
215.179382	270.234375
221.151627	414.0
221.185318	63.0
223.16925	79.0
225.16394	132.0
229.157806	54.0
229.19397	238.728973
234.160004	75.0
235.169144	106.222771
235.183273	88.0
242.975754	62.0
243.175354	184.0
243.203415	182.0
243.211121	81.0
247.170837	56.0
249.182159	75.0
257.224792	302.678558
261.177948	84.133331
261.189026	102.042168
263.18219	107.0
272.246552	86.0
275.199524	311.728577
277.217316	334.145325
287.199127	79.0
289.214447	592.569336
291.226776	99.451805
297.22226	57.0
297.29541	71.0
301.221069	54.0
303.229004	148.0
304.239014	82.0
315.230255	75.0
325.273132	87.0
325.293091	192.0
327.238831	53.0
328.233734	64.0
329.242706	61.0
335.270111	341.0
335.285553	82.0
339.760986	94.0
342.472534	59.0
353.270752	96.0
353.282898	1406.818237
353.294434	66.099998
354.277405	101.0
354.30072	88.0
370.158081	73.0
370.302368	67.0
370.554932	56.0
371.09668	104.653847
371.1185	96.0
371.200958	55.0
371.272095	218.0
371.294342	36980.085938
371.31308	111.0
371.37207	71.0
387.288544	132.0
389.291504	175.0
389.305725	2218.630615
407.316956	54.0
565.428223	74.0
741.519043	62.0
741.580139	2227.572266
742.562134	81.342842
742.592773	266.690308
759.509705	71.0
759.549011	57.0
759.591064	2807.042725
777.567566	92.0
777.5979	1924.10437
777.630554	163.397766
778.552795	69.0
778.578003	138.0
795.514771	56.0
795.612976	1837.160156
796.63324	91.0
1120.958252	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432183
PEPMASS=608.555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H76O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-46-39(45)22-20-21-31(2)35-23-24-36-40-32(3)28-33-29-34(43)25-26-41(33,4)37(40)30-38(44)42(35,36)5/h31-38,40,43-44H,6-30H2,1-5H3/t31-,32?,33-,34-,35-,36+,37+,38+,40+,41+,42-/m1/s1
INCHIAUX=ORHIBPUAGCGUHO-JRIVFBIBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432183
SCANS=5584
26.452847	36.0
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56.618649	26.0
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117.40519	43.0
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135.114075	56.0
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137.894516	27.0
143.084427	75.0
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161.131195	60.0
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185.133072	89.0
187.146881	64.0
189.156662	42.0
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191.103516	80.0
197.135468	117.0
199.146515	52.0
201.16217	189.0
201.948013	128.0
202.304306	32.0
203.17955	60.0
211.147491	46.0
215.180298	382.0
216.455048	35.0
217.157593	127.0
217.19165	39.0
225.163544	49.0
227.180069	59.0
229.159775	252.0
229.198135	81.0
229.233978	32.0
229.283279	40.0
230.92215	30.0
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235.172684	31.0
241.198044	73.0
243.211487	236.0
245.190842	59.0
247.170837	43.0
258.202362	73.0
263.201416	76.0
265.19162	61.0
269.197784	67.0
273.183441	88.0
274.625305	35.0
285.62616	54.0
293.223114	71.0
295.240814	131.0
297.249939	103.472725
321.248047	102.0
321.259613	620.026611
321.269043	114.28286
321.286957	62.0
333.171509	33.0
339.269653	683.904785
357.267242	35.0
357.278992	239.520493
357.281738	256.995331
367.47879	40.0
375.276306	33.0
393.372009	42.0
431.769897	31.0
444.339569	38.0
446.411407	35.0
447.418854	71.0
459.41507	52.0
461.439056	62.0
467.61026	32.0
473.433685	239.88916
473.470276	73.0
485.05423	32.0
487.438782	88.0
499.422852	48.0
499.44989	507.0
513.469421	86.400002
526.753784	27.0
527.490051	36.0
541.493286	82.0
563.243713	32.0
591.556946	33.0
598.461853	26.0
603.873535	51.0
609.541321	245.297394
609.560364	3692.66626
609.704163	48.0
610.569092	256.690094
713.091797	31.0
790.754883	28.0
825.822571	37.0
851.829407	31.0
863.755615	28.0
912.079712	30.0
1068.513794	27.0
1113.050659	27.0
1129.467407	27.0
1181.008057	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432185
PEPMASS=645.581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C25 3a, 12a, 7Me_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C42H76O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-46-39(45)22-20-21-31(2)35-23-24-36-40-32(3)28-33-29-34(43)25-26-41(33,4)37(40)30-38(44)42(35,36)5/h31-38,40,43-44H,6-30H2,1-5H3/t31-,32?,33-,34-,35-,36+,37+,38+,40+,41+,42-/m1/s1
INCHIAUX=ORHIBPUAGCGUHO-JRIVFBIBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432185
SCANS=5586
26.452847	36.0
37.619144	27.0
37.766949	37.0
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45.801353	26.0
56.618649	26.0
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78.835297	40.0
96.579651	26.0
117.40519	43.0
120.650604	75.0
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137.097107	144.0
137.894516	27.0
143.084427	75.0
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159.113602	52.0
159.118576	81.0
161.131195	60.0
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173.13092	112.0
177.128677	135.0
185.133072	89.0
187.146881	64.0
189.156662	42.0
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191.103516	80.0
197.135468	117.0
199.146515	52.0
201.16217	189.0
201.948013	128.0
202.304306	32.0
203.17955	60.0
211.147491	46.0
215.180298	382.0
216.455048	35.0
217.157593	127.0
217.19165	39.0
225.163544	49.0
227.180069	59.0
229.159775	252.0
229.198135	81.0
229.233978	32.0
229.283279	40.0
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231.172607	53.0
235.172684	31.0
241.198044	73.0
243.211487	236.0
245.190842	59.0
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258.202362	73.0
263.201416	76.0
265.19162	61.0
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273.183441	88.0
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297.249939	103.472725
321.248047	102.0
321.259613	620.026611
321.269043	114.28286
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333.171509	33.0
339.269653	683.904785
357.267242	35.0
357.278992	239.520493
357.281738	256.995331
367.47879	40.0
375.276306	33.0
393.372009	42.0
431.769897	31.0
444.339569	38.0
446.411407	35.0
447.418854	71.0
459.41507	52.0
461.439056	62.0
467.61026	32.0
473.433685	239.88916
473.470276	73.0
485.05423	32.0
487.438782	88.0
499.422852	48.0
499.44989	507.0
513.469421	86.400002
526.753784	27.0
527.490051	36.0
541.493286	82.0
563.243713	32.0
591.556946	33.0
598.461853	26.0
603.873535	51.0
609.541321	245.297394
609.560364	3692.66626
609.704163	48.0
610.569092	256.690094
713.091797	31.0
790.754883	28.0
825.822571	37.0
851.829407	31.0
863.755615	28.0
912.079712	30.0
1068.513794	27.0
1113.050659	27.0
1129.467407	27.0
1181.008057	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432189
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432189
SCANS=5591
39.02364	941.879883
43.018436	12811.021484
43.335728	32.673965
43.525696	37.1129
50.015511	726.28186
51.023312	3794.571045
53.002502	297.62674
53.039474	1243.67334
55.017914	608.145081
63.023945	458.71402
65.038902	882.824036
67.055252	89.711601
68.997368	4062.625244
72.936172	73.520355
77.038635	27118.455078
77.04541	59.438938
77.049377	89.272659
79.054436	3121.624023
81.032417	678.477661
83.048752	255.495392
89.038849	172.852539
93.032516	764.307434
96.054001	69.250771
107.025978	22.576805
107.049126	38880.378906
111.044136	1404.108521
135.044174	16595.220703
136.009796	38.670887
137.024597	138.561066
152.062576	90.78994
153.054535	5601.438477
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432190
PEPMASS=123.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432190
SCANS=5592
38.002655	98.891762
39.023342	1899.380737
43.018715	181.233765
45.978409	139.033173
50.015556	2407.270752
51.023407	11416.905273
52.018463	174.963928
52.048321	81.434341
53.038776	503.37796
55.935402	1009.361328
60.986511	236.569946
62.970516	79.871582
62.982151	460.868195
66.036079	147.253937
67.043106	175.749176
67.05471	596.444275
69.935699	128.704178
70.942146	284.075989
72.937889	71.388168
73.944321	73.239563
77.030441	97.303017
77.038361	30814.816406
78.033974	2355.003174
78.047684	82.365082
78.983322	120.634918
79.015594	30.835499
79.027916	324.109619
79.0336	58.779236
79.041771	26651.265625
79.051758	160.020187
79.05558	126.632019
80.038826	89.200577
80.045471	164.680435
81.042061	85.832596
81.070427	143.383881
95.035896	156.966827
96.083618	50.532486
105.043991	168.512299
107.012054	37.75325
107.060417	54978.765625
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123.091583	39807.597656
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124.087059	326.312775
END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432191
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181.048004	79.071709
182.05838	62.947357
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184.074188	41.15731
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432193
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432193
SCANS=5596
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432194
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CHARGE=1
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COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432194
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432194
SCANS=5597
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432195
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=UQXPEZMZEJGSJM-CRKJAARESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432195
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432197
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432197
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261.186951	576.692444
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283.204742	216.0
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335.273132	3181.519531
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385.309357	104602.460938
385.332672	1188.447754
385.850281	220.0
403.321503	1153.0
404.322479	153.428574
438.196381	165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432199
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
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INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432199
SCANS=5603
91.055191	89.369484
147.116943	62.274593
197.131287	73.094887
242.249863	60.247478
271.204559	76.616959
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432201
PEPMASS=295.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432201
SCANS=5605
39.02359	497.183533
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84.080597	1749.302979
91.054024	6604.474121
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120.08017	1897.69104
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156.044022	2068.070068
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166.06459	4927.619629
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171.067139	529.03241
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172.07579	6387.45752
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180.080551	9508.182617
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182.095322	2639.735107
183.067886	838.925232
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184.075378	5946.413086
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192.080292	2301.478027
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194.09584	5080.224121
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199.084396	463.70105
204.080887	2309.404785
205.08902	1438.157104
206.082901	417.533447
206.096283	3559.209473
207.090668	875.707397
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208.111343	2361.233398
209.107971	1693.28418
209.117615	465.637878
210.092438	476.940002
210.127396	912.776611
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214.123276	623.68158
217.088623	711.358521
218.095749	2459.166016
219.090622	575.744141
219.101471	1470.507812
220.099396	463.722351
220.112	2533.902588
221.107239	3662.661133
222.128403	1603.380493
223.122421	5040.448242
224.142303	1045.36853
230.09639	377.124786
231.103348	345.559723
232.111511	1668.949097
233.106277	671.37738
233.119125	721.567688
234.127731	7574.125977
236.143448	2271.765381
238.159149	644.10144
246.126831	1485.256836
247.122498	812.211304
248.142761	3371.7854
250.158829	782.872009
252.138412	2254.538086
253.134827	436.303284
260.143707	357.940948
266.15387	1145.074097
267.186066	1319.368774
275.15509	537.679504
277.170074	62768.429688
295.180511	533717.375
295.201599	22697.568359
295.634613	1373.625
295.649292	1423.967407
295.656464	485.207214
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432205
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432205
SCANS=5611
38.017056	97.74556
39.022594	507.68338
43.004326	67.218063
43.017822	12378.154297
43.02346	109.181694
50.014668	409.556366
50.01672	294.504669
51.022682	3245.986328
53.001938	548.979492
53.038486	461.836578
55.018085	519.238647
55.019375	202.523621
62.015114	78.236511
63.023136	755.707458
65.038857	640.486938
68.997009	3590.611328
72.936928	138.309082
76.030739	58.563866
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78.046585	560.276855
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79.053795	3931.880371
81.031403	133.998032
81.034378	253.63739
83.047676	266.280701
89.038338	148.982071
91.054703	85.599899
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105.03196	155.181519
105.042717	170.200134
107.0485	40437.972656
108.057411	74.509224
111.042633	1254.272217
117.00132	96.345459
124.084694	67.909157
127.054291	56.709187
135.04303	17382.552734
135.156128	38.145493
136.462341	32.527321
152.06189	95.345284
153.053558	5694.529785
153.071426	88.145493
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432207
PEPMASS=109.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CC=C(O)C=C1
INCHI=InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
INCHIAUX=IWDCLRJOBJJRNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432207
SCANS=5614
34.675694	54.0
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732.94873	30.0
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808.524048	42.0
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952.103821	28.0
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1005.519043	27.0
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1200.161133	31.0
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1254.308838	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432208
PEPMASS=442.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a, 12a_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O6/c1-5-18(29)15-34-25(33)9-6-16(2)20-7-8-21-26-22(14-24(32)28(20,21)4)27(3)11-10-19(30)12-17(27)13-23(26)31/h16-18,20-24,26,29,31-32H,5-15H2,1-4H3/t16-,17+,18?,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=AWKHCZUKTMADHY-ACDWCGPFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432208
SCANS=5616
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385.277435	85.0
393.280945	314.28714
407.28949	89.0
407.301422	180.0
425.308716	1115.893188
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432209
PEPMASS=423.89
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a, 12a_1,2-butanediol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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DATACOLLECTOR=victoriadeleray
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409.260406	79.0
409.273041	91.0
409.278137	60.0
409.283569	76.0
410.283325	193.0
423.282501	140.0
428.92395	30.0
433.990021	28.0
441.226135	26.0
441.304443	180.0
441.323547	58.0
442.256744	79.0
454.179443	21.0
459.022095	29.0
516.490234	27.0
533.58783	27.0
579.497253	35.0
738.022034	26.0
783.532471	31.0
904.698364	31.0
944.301941	43.0
962.798279	21.0
969.600525	23.0
1045.945068	21.0
1216.173096	27.0
1281.634766	23.0
1289.438477	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432220
PEPMASS=477.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a, 12a_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC=CCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H44O6/c1-17(6-9-25(33)34-13-5-4-12-29)20-7-8-21-26-22(16-24(32)28(20,21)3)27(2)11-10-19(30)14-18(27)15-23(26)31/h4-5,17-18,20-24,26,29,31-32H,6-16H2,1-3H3/t17-,18+,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=PYTXKRODYHGTMK-XEMHEKBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432220
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432220
SCANS=5631
95.084923	94.0
101.060722	77.0
105.070976	102.0
109.099518	122.0
121.067307	95.0
129.070419	60.0
130.073349	135.0
132.086334	71.0
135.077454	67.0
135.11644	45.0
145.099182	94.0
147.077637	88.0
169.098419	85.0
171.100769	82.0
175.109512	100.0
177.124741	47.0
183.114044	50.0
184.123505	84.0
185.098145	111.0
196.080276	42.0
199.148422	101.0
207.117508	71.0
209.114944	190.0
209.117218	212.108688
209.125992	65.0
209.134125	157.0
211.14418	40.0
211.151352	75.0
213.132599	154.0
215.17923	104.0
223.152634	103.472725
227.144943	134.0
228.602722	82.0
233.133316	81.0
236.150085	65.0
237.095673	42.0
238.132965	56.0
238.164948	37.0
239.180161	117.0
241.128189	85.0
241.180283	70.0
243.139709	203.0
243.167206	35.0
250.191818	56.0
252.169983	54.0
252.187225	35.0
253.114105	48.0
253.164841	157.0
253.19574	68.0
257.156586	71.0
257.905548	43.0
265.160858	39.0
269.191559	140.0
279.138611	62.0
281.158325	33.0
283.172058	80.0
284.20575	72.0
285.126343	48.0
285.18631	54.0
293.152496	33.0
297.219238	49.0
297.227753	48.0
299.200836	68.0
303.108154	46.0
305.224701	68.0
305.233307	150.0
308.214111	51.0
309.216125	67.0
309.233459	83.0
311.201447	95.0
313.044891	63.0
313.219513	54.0
315.209808	49.0
321.186768	60.0
324.237152	78.0
325.218597	45.0
331.208405	67.0
333.217712	132.0
333.226532	179.0
349.227264	38.0
349.251221	78.0
351.232544	406.0
359.247314	54.0
363.232178	81.0
363.271301	132.0
363.276459	81.0
365.251038	169.084503
368.236145	103.0
369.244141	497.737335
373.254852	170.976196
381.275208	91.0
383.254883	116.133591
383.266876	129.0
387.261169	44.0
391.26535	540.575928
396.338287	72.0
405.282166	72.0
409.275818	370.0
410.285004	62.0
423.276947	135.0
423.296814	545.636841
423.327148	102.0
427.037964	41.0
427.288757	52.0
441.300964	175.892853
445.243378	65.0
459.303284	57.0
477.31955	77.0
478.286987	38.0
499.838715	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432222
PEPMASS=458.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a, 12a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O7/c1-17(4-7-25(33)35-13-12-34-11-10-29)20-5-6-21-26-22(16-24(32)28(20,21)3)27(2)9-8-19(30)14-18(27)15-23(26)31/h17-18,20-24,26,29,31-32H,4-16H2,1-3H3/t17-,18+,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=ROGOIMGOHBWUAV-XEMHEKBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432222
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432222
SCANS=5634
348.997131	81.879311
350.990295	49.17934
370.056488	30.072477
459.248322	46.825932
459.273956	1657.207275
499.303497	524.215881
499.32489	67.774055
516.305725	40.988598
517.074219	31.36738
517.168945	27.940313
517.233521	23.518232
517.271667	61.11174
517.285339	80.385742
517.314026	33806.597656
517.349365	24.039127
517.372253	59.566177
517.842529	25.214216
518.886841	22.771999
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432224
PEPMASS=495.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3k, 7a, 12a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C28H46O7/c1-17(4-7-25(33)35-13-12-34-11-10-29)20-5-6-21-26-22(16-24(32)28(20,21)3)27(2)9-8-19(30)14-18(27)15-23(26)31/h17-18,20-24,26,29,31-32H,4-16H2,1-3H3/t17-,18+,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
INCHIAUX=ROGOIMGOHBWUAV-XEMHEKBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432224
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432224
SCANS=5636
348.997131	81.879311
350.990295	49.17934
370.056488	30.072477
459.248322	46.825932
459.273956	1657.207275
499.303497	524.215881
499.32489	67.774055
516.305725	40.988598
517.074219	31.36738
517.168945	27.940313
517.233521	23.518232
517.271667	61.11174
517.285339	80.385742
517.314026	33806.597656
517.349365	24.039127
517.372253	59.566177
517.842529	25.214216
518.886841	22.771999
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432227
PEPMASS=123.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=CC(O)=C1
INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432227
SCANS=5640
38.014206	81.060066
39.022713	615.368774
41.039154	195.968262
43.018177	114.596169
50.015488	1055.024536
51.017063	68.124596
51.022842	5654.241699
52.018505	152.587234
52.030952	851.859192
55.017757	208.973175
55.934551	260.261353
62.983177	378.443146
65.002762	78.270287
65.03817	252.324615
65.043724	90.674118
67.05455	236.036514
69.934898	112.265816
71.928841	218.728455
75.022011	139.885452
77.038383	19604.798828
78.033836	1422.497437
78.984825	69.759743
79.041496	10488.245117
79.05098	142.068848
80.049324	4398.573242
81.070267	144.923309
82.064445	111.905434
92.039345	73.180191
93.034508	90.60511
93.057312	90.510544
94.040764	149.357178
95.049072	7607.580078
105.043953	172.602295
106.065559	103.592964
107.030807	23.969969
107.05481	78.725243
107.059959	24429.423828
108.061691	279.687958
108.080147	53.660706
123.035873	54.279228
123.042366	271.451752
123.090538	19013.527344
124.086823	256.631927
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432228
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432228
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432228
SCANS=5641
29.002302	65.296547
29.014189	118.68708
37.007404	219.753494
37.008614	235.565475
38.015629	294.258972
39.022839	4255.291016
40.98703	135.339615
41.038563	3466.983887
49.006851	91.061234
50.01458	2120.81665
51.022858	8112.77832
51.03265	72.043068
51.994656	83.758636
52.012119	68.637955
52.024479	64.807762
52.030781	8406.144531
52.037476	95.97757
53.001427	501.449829
53.038551	492.406921
53.258503	27.912067
55.017727	3068.556152
56.943672	44.071556
63.022732	150.028488
64.031235	247.408691
65.001556	51.846565
65.006256	36.94482
65.038719	20770.583984
66.04509	267.685608
67.054092	7128.408203
67.935455	65.983627
68.026009	328.656799
69.033859	1207.995728
74.014351	141.165543
75.023041	60.709507
76.995071	49.224991
77.011627	133.562622
77.028244	128.763657
77.028915	128.514145
77.038506	92457.429688
77.270889	75.742256
77.280655	45.192238
78.04702	124.147377
79.017838	2594.610352
79.054153	125.993942
80.02578	7675.254395
80.03624	79.439659
81.0336	1985.472412
82.042419	167.362045
83.012039	118.713776
84.959427	590.143127
91.054924	70.439659
92.02449	209.74234
92.028389	168.44136
93.03363	6614.88623
95.025444	44.703453
95.031479	59.834457
95.038368	114.349495
95.049271	83177.796875
95.058067	97.124947
96.020874	649.001953
97.028496	14894.494141
97.039223	92.3293
97.064079	61.610344
100.954033	510.053406
102.968483	478.481049
105.032631	374.259186
105.04528	483.300537
107.011818	2608.717041
108.013893	88.912071
109.027679	429.895233
110.035385	1397.660522
112.050552	98.68708
112.052872	101.224991
118.965218	105.380211
120.979866	126.13279
121.026558	370.437195
121.038467	868.168945
123.042732	21766.642578
124.036636	219.899963
125.02182	19653.710938
126.064865	86.406906
137.025391	77.543968
137.058304	132.867203
138.025955	132.515488
139.037949	632.934509
139.061417	168.263794
139.858871	45.862942
140.045471	31897.162109
146.958923	421.683716
147.964691	79.245018
154.059555	312.561859
154.064102	185.88208
155.067932	705.992126
164.94075	84.599144
164.969223	205.938766
174.967041	317.093872
181.04837	261.493042
183.064682	164.96904
183.097504	88.224991
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432229
PEPMASS=234.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432229
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432229
SCANS=5643
51.022903	754.587036
53.038658	629.594971
58.065331	759.882874
72.081734	140.71167
74.013351	68.022408
77.038498	40322.371094
77.048759	60.110546
81.033554	194.547638
84.043564	111.336723
84.081078	78.544067
86.096062	1135.557373
95.047852	268.737091
95.085938	59.756496
105.019218	485.74292
105.026016	203.544067
105.032913	141689.5
105.045059	1073.910767
105.133354	49.849716
105.303764	203.523163
105.316643	327.307495
105.654282	35.960262
118.063545	103.062149
123.044006	65.101883
134.058044	418.799255
145.063339	89.393784
146.061157	214.169113
160.040283	55.756496
162.054413	421.248596
162.090302	1009.136169
190.086655	25157.453125
217.133347	74.858383
235.146484	3534.375244
235.173645	70.561142
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432231
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432231
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432231
SCANS=5645
39.023216	92.677521
43.018002	420.30368
43.019833	51.683739
51.021973	135.100769
53.038898	147.790619
55.017815	326.591888
55.053734	135.725754
65.038864	210.196793
67.054482	800.72644
67.060234	68.450989
69.069801	313.799713
71.04879	765.561707
77.038719	2722.228516
79.054123	3243.81665
79.067673	35.840561
81.033829	59.270943
81.069778	4340.537598
85.064407	434.215454
86.096207	48.981392
89.038651	220.059357
90.046555	65.345634
91.054504	5217.814941
91.063927	41.187733
92.059074	80.037086
93.070236	2994.317383
94.041588	151.387375
95.084908	1456.185913
97.06546	207.456726
97.101219	48.993065
99.080757	178.435181
103.053497	1646.784912
104.061928	201.909607
105.069229	9231.545898
105.081032	35.607121
107.048225	5753.434082
107.084816	3272.340576
108.048431	50.693981
109.099937	1727.935547
111.07943	406.96106
115.052536	3643.129639
115.05632	185.987747
115.063957	39.248932
116.060165	1374.768677
119.050529	35.414078
119.084488	458.065216
120.05542	53.13126
121.063484	2007.14624
121.097832	37.014027
121.100716	564.264343
123.080055	66.760429
125.094177	484.014435
126.046486	76.552261
127.052238	1756.138428
128.06041	1931.913086
129.062057	143.145859
130.078033	131.155655
131.047501	3500.814453
131.08403	3877.4104
131.08989	88.391151
132.055664	707.802307
133.049698	66.822876
133.063217	44099.671875
133.103638	36.686157
135.079636	124.546806
139.053131	111.06559
141.06839	5495.11084
141.07814	74.610901
142.075394	238.621094
143.047409	153.608261
143.08522	239.360504
144.055359	8113.414062
145.099655	205.400009
146.104904	67.336388
147.079163	1497.543701
147.116287	141.18634
149.131821	39.668892
150.04808	45.680145
151.052216	84.308601
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169.074371	235.773239
169.078613	61.132694
169.100449	282.30304
171.079453	3307.831787
171.090439	55.97924
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176.06134	70.735138
177.069366	171.533508
178.071732	42.382893
178.076294	355.069702
179.073563	67.812653
179.084976	2172.381348
181.064011	1071.287842
181.071472	84.603706
181.099258	49.757607
182.071274	2211.968018
183.079559	4963.413574
183.114731	81.015305
184.081726	96.665916
185.095596	2820.160156
189.091278	66.600243
191.083969	88.580879
192.093994	59.659019
193.102768	264.4198
194.073563	147.210114
195.080933	576.238159
195.11734	64.793922
197.096359	13332.400391
199.115952	142.821808
200.118988	51.616112
201.127686	2992.760254
209.096405	881.468872
211.112473	5159.207031
213.128281	7748.046387
223.113983	200.406555
224.121078	367.143494
225.12854	1045.880859
225.134613	53.301743
227.144119	146.558228
235.151657	57.36882
238.135971	247.057907
242.131256	38.840908
251.14595	231.726562
253.161392	18540.341797
271.171112	2455.253906
271.195618	44.057327
272.178833	151.450302
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432233
PEPMASS=143.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=COC(CO)=CC1=O
INCHI=InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
INCHIAUX=BEJNERDRQOWKJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432233
SCANS=5647
70.065147	60.101124
72.080879	145.672287
97.027756	531.455078
142.132767	630.440125
143.032608	258.958038
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432234
PEPMASS=195.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432234
SCANS=5648
29.001867	110.980972
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45.033409	12283.47168
45.040451	36.101788
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46.037476	90.317406
84.959686	132.341873
87.043556	85.60183
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114.985077	82.102516
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130.980042	41.641804
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133.084427	99.344833
135.089493	107.983917
136.930542	36.579559
140.956268	33.620506
194.097229	75.731148
195.115707	94.190666
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432235
PEPMASS=289.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432235
SCANS=5649
27.204477	21.0
34.734985	20.0
43.017963	69.0
48.002285	21.0
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102.948952	29.0
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137.35289	21.0
147.046524	23.0
163.146927	104.0
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174.089966	102.0
180.073166	21.0
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231.174393	82.0
232.046844	31.0
238.585403	24.0
241.181824	21.0
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288.272186	68.0
289.185883	62.0
290.218719	52.0
331.418518	21.0
448.390472	24.0
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477.629089	21.0
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524.901367	21.0
650.539185	26.0
662.499451	23.0
665.606384	21.0
695.703918	21.0
761.068359	21.0
877.866577	24.0
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1166.692627	23.0
1213.109375	23.0
1232.11792	30.0
1257.679688	31.0
1295.788086	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432237
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432237
SCANS=5651
44.048786	835.112915
53.038673	1519.958374
55.054306	1739.81665
65.038139	1056.99707
67.05442	4266.391113
68.049538	2083.664307
69.057617	794.230225
70.064835	983.20343
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79.054192	24863.507812
80.049263	9774.759766
81.069855	47242.890625
82.065247	17293.509766
84.08065	2214.134521
91.054741	7281.133301
93.057709	1879.916138
93.069885	4599.627441
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95.072815	4801.345703
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96.080833	7829.82959
103.053978	1536.321411
105.069214	5917.624512
106.064598	4306.220703
107.071701	1389.572754
107.084808	4866.506348
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115.053024	5438.498535
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121.086647	828.325745
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124.110947	6106.755859
127.053169	863.391479
128.047791	7399.072266
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129.068024	951.970825
130.063797	75644.835938
132.07933	7732.746094
134.095169	17258.632812
135.102234	4561.116211
136.11058	15498.595703
137.117859	1668.710571
138.12616	4170.891113
142.063675	27680.138672
146.095078	1045.443726
148.110443	1330.194824
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156.042786	4251.118164
156.079498	30205.794922
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166.064163	6744.75
166.121841	21190.724609
167.072205	11792.367188
168.079926	34140.328125
169.075348	7209.946289
170.059586	1565.231445
170.095871	3428.25415
171.091354	2601.319092
172.075226	8854.569336
180.08017	13484.163086
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183.067657	1160.923218
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184.075562	8677.296875
185.107742	989.90918
192.081284	2363.495605
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194.09668	7690.375977
195.091324	1784.616699
195.101456	1159.940063
196.112259	9230.875977
197.108002	9732.537109
199.086899	1232.733765
204.081497	3534.581299
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206.096848	5382.126953
207.092819	845.324402
207.104813	1552.845459
208.113052	4448.573242
209.107635	3179.326904
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210.128998	2151.379639
212.109116	957.824402
214.123444	1232.637085
218.098282	3425.877686
219.093735	895.121887
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220.113953	4286.433105
221.108368	4031.878174
222.116135	4024.081055
222.128937	3176.458008
223.124664	13565.166016
224.144943	2365.945068
232.113495	2562.674072
233.121384	810.161987
234.129715	16343.555664
236.145538	3127.191162
238.161774	1050.834473
246.130188	3527.50293
248.146164	7461.17627
249.141235	2837.135986
250.162354	1278.980957
252.141418	6132.338867
260.147766	1005.080017
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266.156738	3009.164795
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295.164246	782.084229
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295.205658	92843.304688
295.348206	2225.41333
295.440735	921.092163
295.638367	3924.333496
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432240
PEPMASS=153.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432240
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432240
SCANS=5654
38.014122	98.212479
39.021015	805.068298
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51.021061	4260.683105
53.000202	304.542389
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55.015881	836.905579
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62.014694	125.212479
63.021534	541.756409
65.036896	1138.655518
68.930542	84.465706
68.995743	3623.599121
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77.021469	86.312531
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107.048073	24787.425781
111.043434	886.082581
134.99324	99.406403
135.043472	11562.863281
136.050156	147.5905
152.061005	89.481171
153.053864	4155.154297
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432241
PEPMASS=460.339
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C32H48O4/c1-5-21-8-6-7-9-28(21)36-29(35)13-10-20(2)24-11-12-25-30-26(15-17-32(24,25)4)31(3)16-14-23(33)18-22(31)19-27(30)34/h6-9,20,22-27,30,33-34H,5,10-19H2,1-4H3/t20-,22+,23-,24-,25+,26+,27-,30+,31+,32-/m1/s1
INCHIAUX=FIZUEXAGDVZLFF-IUDPRHNGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432241
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432241
SCANS=5655
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257.184357	105.660843
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325.214203	308.2995
339.265686	1147.272217
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351.233398	448.90451
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367.264404	44.024384
379.261475	145.201874
393.280121	31.250662
405.276276	155.437775
461.32254	46.948105
461.344055	2915.073486
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432244
PEPMASS=504.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_methyl 4-hydroxyphenylacetate [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
INCHI=InChI=1S/C33H48O6/c1-20(5-12-29(36)39-24-8-6-21(7-9-24)17-30(37)38-4)25-10-11-26-31-27(14-16-33(25,26)3)32(2)15-13-23(34)18-22(32)19-28(31)35/h6-9,20,22-23,25-28,31,34-35H,5,10-19H2,1-4H3/t20-,22+,23-,25-,26+,27+,28-,31+,32+,33-/m1/s1
INCHIAUX=UKESWERHHAWUTG-ITBSCTEBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432244
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449.272003	1432.848022
487.329651	385.841553
505.335999	123327.40625
505.362915	609.861145
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432246
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=UKESWERHHAWUTG-ITBSCTEBSA-N
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SPECTRUMID=CCMSLIB00017432246
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SCANS=5661
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432249
PEPMASS=472.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RDSSHTDZRPGMPG-SQSTUFPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432249
SCANS=5665
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474.283295	94.295113
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432250
PEPMASS=453.936
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_1,2,6-trihydroxyhexane [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RDSSHTDZRPGMPG-SQSTUFPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432250
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432250
SCANS=5666
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491.267548	67.81382
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432252
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=RDSSHTDZRPGMPG-SQSTUFPOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432252
SCANS=5668
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_D(-)-Fructose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CCSTXGOVTSAXFT-SCCCGCSCSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432253
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261.182312	66.471588
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319.239685	218.719162
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321.259094	55.962093
327.265991	207.498062
335.23407	108.498573
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339.268402	670.430542
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355.277008	52.731144
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367.264343	45.744953
391.211853	102.306908
401.229095	29.827229
437.167511	32.401142
447.293091	127.135506
465.303619	439.45462
483.313446	623.968994
501.325104	1210.224487
501.355316	26.426134
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432257
PEPMASS=427.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=YTHBONLPIJZFQE-OLZUBPPLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432257
SCANS=5675
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311.272766	735.253296
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446.334473	290.910004
446.365265	206800.265625
446.391205	1599.707031
446.924103	326.489136
446.949341	986.170044
464.376282	14858.569336
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432259
PEPMASS=464.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=YTHBONLPIJZFQE-OLZUBPPLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432259
SCANS=5677
55.052105	328.232605
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446.924103	326.489136
446.949341	986.170044
464.376282	14858.569336
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432261
PEPMASS=444.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=WONOACCZHUUJTD-XFHNMMOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432261
SCANS=5680
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432264
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=VFNWPFJMSVDKQD-LYPOYCRISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432264
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432266
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432266
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432267
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=KHLYZCMPDBCSLS-WSILQSDBSA-N
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SPECTRUMID=CCMSLIB00017432267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432267
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432268
PEPMASS=501.925
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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SPECTRUMID=CCMSLIB00017432268
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432270
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KHLYZCMPDBCSLS-WSILQSDBSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432270
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341.19278	117.961037
345.191833	169.848938
357.188263	131.791733
357.277985	13003.009766
358.276276	194.082947
371.205841	390.773163
393.226959	161.951004
399.240479	103.863976
411.236328	396.993622
421.258911	135.938614
439.268066	191.687393
485.330475	8041.111816
503.342072	25910.132812
521.353699	38355.300781
539.366821	2523.364014
557.376587	387.733673
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432272
PEPMASS=446.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_benzyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O4/c1-20(9-12-28(34)35-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(32)17-22(30)18-27(29)33/h4-8,20,22-27,29,32-33H,9-19H2,1-3H3/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=UOBHRNGJHROPKX-GNMLMGFWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432272
SCANS=5693
107.08448	153.796844
109.063751	183.414093
109.099533	247.450272
119.084946	95.581078
121.063843	78.417313
121.101982	124.176361
125.094116	124.834625
133.102264	194.477081
135.116272	163.835342
137.093399	153.795227
143.086166	63.177967
145.098633	127.582687
147.115463	419.425079
149.058121	145.656662
151.10791	120.30233
159.114822	247.354431
161.095398	111.859825
175.108368	98.188957
175.146194	148.130798
185.128952	139.836243
187.144669	152.707962
189.165634	89.796837
191.106598	159.805649
201.164673	765.227661
203.136353	85.100777
203.178802	155.958984
215.178085	442.002197
225.163269	119.124359
229.157211	168.437439
229.193436	221.148895
239.175705	73.480301
239.183853	131.225143
257.188263	236.551056
297.256744	100.012596
299.2005	62.962208
321.256287	259.532379
337.213806	154.343491
339.268524	450.047424
351.224762	78.28418
365.250458	293.828613
447.328827	880.724548
447.342346	213.588623
447.366608	55.771645
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432273
PEPMASS=483.35
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H46O4/c1-20(9-12-28(34)35-19-21-7-5-4-6-8-21)24-10-11-25-29-26(14-16-31(24,25)3)30(2)15-13-23(32)17-22(30)18-27(29)33/h4-8,20,22-27,29,32-33H,9-19H2,1-3H3/t20-,22+,23-,24-,25+,26+,27-,29+,30+,31-/m1/s1
INCHIAUX=UOBHRNGJHROPKX-GNMLMGFWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432273
SCANS=5694
81.068863	667.671204
83.046577	103.81456
83.083885	224.246063
91.052757	916.696472
93.068542	891.996155
95.084419	1043.01123
105.068672	605.050537
107.083939	1567.202393
109.101448	537.048157
119.085716	643.891541
121.099876	1474.181152
125.094864	263.591309
127.073746	125.647385
131.084366	645.178406
133.100021	1489.286621
135.079575	232.223221
135.114502	2113.50415
145.098526	284.568237
147.115509	2613.439209
149.131699	1733.002563
155.08551	94.499306
157.097855	294.666412
159.115524	1655.03894
161.13063	3012.286377
163.108582	997.529053
163.146484	1263.148682
167.104355	69.905891
171.113876	240.670471
173.131912	1004.804626
175.110672	847.072693
175.146194	2378.331055
177.126343	1255.615479
183.113037	81.674782
185.131378	609.899231
189.127167	433.300476
189.161774	1042.33374
191.106934	1997.35083
191.175568	84.489342
197.129288	362.644073
202.165695	483.753418
203.178619	791.25946
205.12001	228.820648
215.178391	1931.179565
227.178589	507.400787
229.193283	751.688477
237.166122	93.696098
239.179611	459.018921
243.209045	633.279541
245.151443	90.817604
253.194427	81.990868
254.202469	69.343483
255.174377	61.671741
255.209488	242.036575
257.15451	226.890396
257.187653	872.512085
257.222931	228.884308
265.191681	287.252136
275.194458	78.653473
283.170166	486.272095
289.21637	65.522835
293.223114	143.616943
297.182434	1216.142578
311.198883	1002.306152
313.219421	125.419052
321.256439	3260.45459
326.219269	88.644341
337.212128	429.199341
337.254974	135.376968
338.250153	180.879547
338.257477	224.94693
339.231812	364.496429
340.269928	867.588989
353.246613	126.142822
355.261169	632.850037
357.277588	1393.243286
429.320953	70.243286
447.327911	32383.035156
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432275
PEPMASS=518.332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-7-25(37)39-28(24(36)15-32)27(38)23(35)14-31)19-5-6-20-26-21(9-11-30(19,20)3)29(2)10-8-18(33)12-17(29)13-22(26)34/h15-24,26-28,31,33-36,38H,4-14H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23-,24+,26+,27+,28-,29+,30-/m1/s1
INCHIAUX=FABHTQBBYDEWAK-ONOKRXABSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432275
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432275
SCANS=5696
41.836788	25.0
50.047489	23.0
67.57473	27.0
73.151291	27.0
100.407463	23.0
107.082718	171.0
132.085968	52.0
145.09642	84.0
149.132919	85.0
154.297775	23.0
165.741196	31.0
174.836884	26.0
201.904251	22.0
206.819702	20.0
210.136185	35.0
213.149048	74.0
213.163452	133.0
215.17775	79.0
220.463623	21.0
244.697922	22.0
253.321594	20.0
254.201767	75.0
254.209625	71.0
265.197784	90.0
279.154846	87.0
279.202667	72.0
299.453125	27.0
311.275238	54.0
318.641785	21.0
321.259094	39.0
321.296234	22.0
322.255524	75.0
330.336304	21.0
338.250336	86.0
339.26474	319.0
339.312744	35.0
339.3909	35.0
357.259216	81.0
357.279724	52.0
367.423645	23.0
396.879333	48.0
398.607086	25.0
435.282898	140.0
435.293213	69.0
447.880829	29.0
470.77713	25.0
475.300995	60.0
482.357025	24.0
483.313202	65.0
501.31839	75.0
501.330414	138.0
501.338898	89.0
519.332153	49.0
520.425537	51.0
532.244446	35.0
533.98053	30.0
562.018066	23.0
653.235901	24.0
705.070618	24.0
877.336914	31.0
903.332275	50.0
919.088501	26.0
1009.522217	27.0
1065.787109	27.0
1078.464966	24.0
1121.165527	21.0
1158.741455	23.0
1220.113037	29.0
1246.541016	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432276
PEPMASS=499.907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-7-25(37)39-28(24(36)15-32)27(38)23(35)14-31)19-5-6-20-26-21(9-11-30(19,20)3)29(2)10-8-18(33)12-17(29)13-22(26)34/h14,16-24,26-28,32-36,38H,4-13,15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,26+,27-,28+,29+,30-/m1/s1
INCHIAUX=OGBHMBUFKQLIJW-PIBYIDHQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432276
SCANS=5697
83.047676	97.290802
109.101517	64.454552
119.083115	74.654579
123.078362	74.836372
129.053452	2634.869873
131.085022	69.472656
133.099701	90.945496
149.095505	132.054626
159.114075	325.600433
161.130646	177.486832
175.14595	63.418095
185.131073	69.963608
187.143845	78.854477
201.074814	1942.066772
201.163452	239.609085
211.148285	144.12735
227.177124	171.989441
309.25119	46.872707
319.239288	298.926239
321.262604	101.509178
337.250336	1621.608765
339.26712	163.286453
355.263306	110.781746
391.212463	64.090897
465.303314	95.945557
483.31604	949.446594
501.326965	2933.24585
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432278
PEPMASS=555.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O[C@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H50O9/c1-16(4-7-25(37)39-28(24(36)15-32)27(38)23(35)14-31)19-5-6-20-26-21(9-11-30(19,20)3)29(2)10-8-18(33)12-17(29)13-22(26)34/h14,16-24,26-28,32-36,38H,4-13,15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,26+,27-,28+,29+,30-/m1/s1
INCHIAUX=OGBHMBUFKQLIJW-PIBYIDHQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432278
SCANS=5699
85.027016	514.938477
107.085426	123.632309
129.053207	101.239471
135.079575	75.140785
135.115128	72.932747
175.14772	75.638565
201.163986	297.816925
203.176743	186.756149
215.175278	206.957901
217.070526	256.554382
321.256927	841.264404
325.156769	52.626026
337.16452	60.533627
339.265472	1685.237671
355.263458	232.872253
357.277588	347.665283
391.211975	240.566971
405.228363	70.546196
483.31311	195.394745
501.325623	9525.439453
519.3349	1085.720337
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432280
PEPMASS=513.324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(C=O)c(O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C31H44O6/c1-18(4-9-28(36)37-22-6-5-19(17-32)26(34)16-22)23-7-8-24-29-25(11-13-31(23,24)3)30(2)12-10-21(33)14-20(30)15-27(29)35/h5-6,16-18,20-21,23-25,27,29,33-35H,4,7-15H2,1-3H3/t18-,20+,21-,23-,24+,25+,27-,29+,30+,31-/m1/s1
INCHIAUX=ATQBNJWWUVHZSK-IQDWVJCXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432280
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432280
SCANS=5702
87.521477	17.256353
393.273682	71.531113
453.305084	98.948967
513.32489	2160.968506
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432282
PEPMASS=485.329
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
INCHI=InChI=1S/C30H44O5/c1-18(4-11-27(34)35-22-7-5-20(31)6-8-22)23-9-10-24-28-25(13-15-30(23,24)3)29(2)14-12-21(32)16-19(29)17-26(28)33/h5-8,18-19,21,23-26,28,31-33H,4,9-17H2,1-3H3/t18-,19+,21-,23-,24+,25+,26-,28+,29+,30-/m1/s1
INCHIAUX=XDKZVHPOQUQLEW-WVPCZKKUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432282
SCANS=5704
77.037117	56.09985
79.052734	134.822647
81.067719	488.675903
83.084579	103.524582
93.068001	400.386932
95.084808	818.33667
97.063591	199.702545
105.069046	369.695923
107.083939	793.357666
109.064728	131.070374
109.099205	816.522583
111.042328	592.967468
119.079918	125.389442
119.085785	504.386719
121.099457	1317.101562
123.042572	101.879288
123.07917	361.011963
123.118103	68.716843
125.095039	112.53949
131.083832	228.669159
133.099915	1194.309082
135.115845	1431.501831
136.079605	77.387482
137.095978	80.754097
138.097565	41.183308
145.099121	401.851715
147.114594	1468.416992
149.095261	213.037247
149.131134	1448.271362
151.076248	89.041733
151.109406	166.101318
157.101028	155.544922
159.116623	633.497925
161.097839	67.93058
161.130905	1728.721313
163.110397	481.818634
163.146866	785.988525
165.12825	90.476898
171.113846	203.490326
173.128113	244.505188
175.110596	327.263916
175.146072	1370.953247
177.088852	76.602089
177.125656	1030.330811
177.161423	96.628906
183.114716	128.685547
185.130203	309.533997
187.146545	549.24823
187.154053	161.6483
189.126114	223.552917
189.162949	1006.773865
191.143219	160.105682
193.083847	1281.503784
199.149109	168.131149
201.126633	101.172874
201.161789	2430.374023
203.141098	291.458801
203.179642	547.322998
205.153564	162.938889
207.101059	102.576744
211.146576	594.933044
213.160736	404.169037
215.178619	1098.521729
217.156586	227.821762
217.191986	283.77359
219.10025	126.33532
225.159256	103.367371
225.163406	120.587173
227.176956	390.449524
229.157822	257.755493
229.193817	467.324097
231.175385	140.716843
239.178635	341.079041
239.185486	104.768539
241.186066	41.377048
243.168427	221.102844
243.207748	791.815063
253.193344	104.287636
257.185059	163.658722
257.190338	213.946365
257.2211	515.082764
271.130157	108.456032
273.147247	587.334473
273.220428	80.152008
279.208801	73.410622
281.220306	57.172874
285.14624	455.353363
287.158325	572.355652
295.239044	69.932739
297.255188	163.077499
299.16391	287.955566
311.271576	77.33532
313.177368	490.852112
321.256226	2545.321289
327.190033	389.870361
339.192413	966.459167
339.266907	4604.576172
339.285156	53.497761
341.206573	188.256332
353.211884	208.752625
357.279633	338.815918
367.225311	821.061218
381.241699	156.278442
449.283081	106.675117
449.30658	29563.621094
502.353302	136.748138
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432285
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COLLISION_ENERGY=N/A
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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BEGIN IONS
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SPECTRUMID=CCMSLIB00017432290
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END IONS

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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432292
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432296
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017432298
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=IELBHNVPTZEBHM-MQQSQUFRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432300
SCANS=5725
77.039421	135.272079
109.103302	67.0
121.06691	2525.237305
133.102249	121.672409
145.100632	94.048553
147.118637	163.647125
149.060242	2253.522217
157.100967	95.607368
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211.148285	94.724136
213.160843	69.558815
225.164062	186.66098
247.1689	176.504395
253.188828	152.776474
253.196365	1072.679932
263.180328	110.822098
271.203766	58.83382
295.20929	202.704285
299.205048	112.544151
309.222412	153.323563
311.202698	153.808502
313.221039	55.444118
319.251678	246.550018
335.238281	79.369987
337.255798	1548.158447
339.240845	145.894104
353.253265	853.646423
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371.259979	270.675323
373.273346	232.405365
409.245331	69.310638
443.30072	87.014656
503.316101	4508.043945
521.326355	3995.104492
539.329773	131.982407
539.340942	218.767685
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432301
PEPMASS=557.346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IELBHNVPTZEBHM-MQQSQUFRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432301
SCANS=5726
77.039421	135.272079
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121.06691	2525.237305
133.102249	121.672409
145.100632	94.048553
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149.060242	2253.522217
157.100967	95.607368
193.120041	55.558815
201.161102	87.87944
211.148285	94.724136
213.160843	69.558815
225.164062	186.66098
247.1689	176.504395
253.188828	152.776474
253.196365	1072.679932
263.180328	110.822098
271.203766	58.83382
295.20929	202.704285
299.205048	112.544151
309.222412	153.323563
311.202698	153.808502
313.221039	55.444118
319.251678	246.550018
335.238281	79.369987
337.255798	1548.158447
339.240845	145.894104
353.253265	853.646423
355.26825	2082.71875
371.259979	270.675323
373.273346	232.405365
409.245331	69.310638
443.30072	87.014656
503.316101	4508.043945
521.326355	3995.104492
539.329773	131.982407
539.340942	218.767685
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432303
PEPMASS=627.501
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KXWCYGOKPQIMQV-FCGOEMDCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432303
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432303
SCANS=5729
81.069183	623.468872
91.052376	108.134605
93.071068	345.940033
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105.068275	46.863209
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109.102921	1141.203491
111.117821	200.914413
119.08667	151.384766
121.081184	82.162399
121.102386	3634.030518
121.12027	72.863205
123.117744	714.069275
123.12561	73.651787
133.102859	388.320404
135.117905	1229.519287
137.13237	609.375061
141.089478	79.164589
145.102676	324.498505
147.117325	422.307281
149.132721	3455.154785
155.107437	147.95755
159.118073	350.778778
161.13205	818.342773
163.1483	382.612396
165.127121	77.756401
167.106995	175.337265
171.116272	190.928574
173.131714	1093.918945
175.104156	106.891006
175.145874	506.087769
177.129196	84.025604
179.140045	170.656219
181.122192	35.215801
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187.149063	241.430847
189.160965	258.190186
193.12117	800.780945
195.126938	93.564018
195.136795	906.906982
197.126495	103.702995
199.147018	228.811996
201.160385	181.401611
203.142258	115.861015
205.116852	229.179916
205.155716	156.929749
205.175613	87.675201
205.193756	8143.681641
205.202469	98.166779
207.137909	330.905273
209.150787	230.494049
213.16304	438.060699
215.180054	183.256195
217.157562	70.730797
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223.14209	183.687668
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227.178589	817.863953
233.154297	83.893196
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237.165146	129.76297
239.179947	113.881104
241.160095	282.259094
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241.194397	160.400986
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255.2117	393.750336
257.191132	153.887558
259.169098	1611.852783
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273.184448	318.766937
275.203583	718.34668
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279.212555	69.9188
285.188873	72.867592
287.201294	906.423706
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301.216156	307.914429
309.226624	139.480621
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315.238953	269.514374
323.274109	245.33345
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333.26062	227.988724
351.272797	826.073792
352.268463	53.702999
369.246521	80.705193
369.257843	81.732986
369.283203	40800.378906
385.270691	48.405998
387.151459	73.865395
387.198883	77.134605
387.226471	98.895386
387.237854	68.916611
387.27005	254.488419
387.293335	53898.832031
387.599121	59.645214
405.303131	4900.981445
644.529236	204.546585
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432307
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432307
SCANS=5734
39.022842	905.423645
41.000916	162.846893
43.007366	121.50103
43.017128	12517.472656
43.024754	96.221031
50.014919	387.11792
51.022007	3535.046631
51.026562	108.391724
53.001591	417.614471
53.01207	92.728622
53.037842	969.056274
55.017532	679.838623
55.028324	59.310688
55.05418	89.56897
56.964619	85.835861
58.06551	64.361031
62.014561	76.334831
63.022026	666.358398
65.037636	647.637024
68.048882	72.606209
68.996323	3120.830078
69.003975	106.0131
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79.053421	3037.575439
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83.049194	239.724518
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105.046654	156.094131
107.03347	74.969307
107.050804	30487.208984
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110.038353	128.634476
111.046364	996.691833
111.094017	59.980347
134.038223	58.93655
135.045654	12693.878906
152.059891	103.846901
153.054886	5141.648438
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432309
PEPMASS=458.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_1,2-butanediol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
INCHI=InChI=1S/C29H50O6/c1-6-20(16-30)35-25(33)10-7-17(2)21-8-9-22-26-23(14-24(32)29(21,22)5)27(3)12-11-19(31)13-18(27)15-28(26,4)34/h17-24,26,30-32,34H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1
INCHIAUX=RVAFNWKYVGWIHJ-WPJNUSEQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432309
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432309
SCANS=5737
55.054474	105.295113
69.068504	130.136627
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387.289917	138.238647
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441.338379	6815.15332
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458.364441	2918.052979
459.266876	123.90799
459.310059	6767.593262
459.348236	12231.151367
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432311
PEPMASS=495.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
INCHI=InChI=1S/C29H50O6/c1-6-20(16-30)35-25(33)10-7-17(2)21-8-9-22-26-23(14-24(32)29(21,22)5)27(3)12-11-19(31)13-18(27)15-28(26,4)34/h17-24,26,30-32,34H,6-16H2,1-5H3/t17-,18+,19-,20?,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1
INCHIAUX=RVAFNWKYVGWIHJ-WPJNUSEQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432311
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432311
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386.241699	52.0
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427.285706	2321.205322
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441.332916	287.785706
441.373047	70.0
442.183868	68.0
442.339539	377.0
443.318909	1209.225952
451.304962	40.0
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460.30542	52.0
478.279541	52.0
494.316376	46.0
494.364624	92.0
494.382874	557.418945
495.18103	65.0
495.288635	71.0
495.38559	947.473328
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432315
PEPMASS=554.473
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2-dodecanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RCNRYFZHVWLGRM-FDTXSJJOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432315
SCANS=5745
53.078472	31.0
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327.229828	92.0
333.268005	67.852943
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427.358582	166.286621
429.369568	116.0
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455.376038	90.0
458.400177	60.0
486.061462	33.0
495.42041	132.0
537.466064	881.782593
538.489746	50.0
538.780579	32.0
554.393372	90.0625
555.38269	51.0
555.478821	157.6017
555.490295	123.0
555.50824	52.0
730.778748	31.0
840.08606	28.0
1004.607971	45.0
1013.386292	39.0
1068.498901	31.0
1166.143799	31.0
1181.486694	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432316
PEPMASS=536.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2-dodecanol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
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INCHIAUX=RCNRYFZHVWLGRM-FDTXSJJOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432316
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432316
SCANS=5746
22.993507	29.0
28.332045	23.0
33.35841	23.0
35.678631	23.0
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51.481174	27.0
58.468578	23.0
63.676823	23.0
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85.135475	28.0
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108.571579	25.0
116.514915	21.0
130.116302	52.0
130.160492	863.0
143.520905	23.0
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173.135086	84.0
175.146637	100.0
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179.393509	23.0
183.114243	69.471428
185.132965	76.0
199.149002	59.0
201.163284	63.0
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227.135666	58.0
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251.253021	33.0
258.270691	22.0
264.198486	49.0
268.307281	25.0
276.725067	34.0
296.432404	21.0
341.31781	46.0
352.277557	86.0
361.304962	76.0
369.281464	70.0
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373.311859	44.0
376.058136	29.0
379.091064	25.0
387.334106	48.0
387.374908	23.0
399.866821	25.0
410.983337	21.0
415.491913	23.0
477.423309	38.0
478.20401	21.0
490.034973	33.0
492.365967	21.0
537.400452	53.0
537.450806	46.0
537.463684	352.0
543.416809	23.0
569.511536	21.0
577.898987	20.0
588.191284	23.0
609.31134	52.0
624.650696	25.0
637.77124	31.0
646.828064	26.0
688.009949	21.0
697.834351	25.0
727.459351	29.0
729.901489	29.0
745.529785	31.0
770.668518	21.0
777.453674	21.0
794.00293	25.0
811.044006	35.0
827.414307	35.0
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860.066833	21.0
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1016.240173	32.0
1057.988525	30.0
1076.709595	20.0
1131.181396	21.0
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1168.661865	22.0
1258.760254	27.0
1266.925903	21.0
1269.090088	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432320
PEPMASS=484.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_1-hepatanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XCXQKNHQUXSQAK-PXBFUXJVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432320
SCANS=5751
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133.102905	210.907822
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181.098618	75.34523
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187.144943	133.429138
189.124435	76.846458
195.141235	79.271652
199.14772	235.559082
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211.145782	218.492157
213.161499	464.485535
215.141434	51.913383
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223.148102	370.204742
225.167725	105.763779
227.177582	370.542816
239.180511	250.502823
241.159058	533.490784
241.192383	248.181091
243.172058	109.629929
255.214203	142.181824
259.169403	320.905334
261.187378	92.775581
279.229187	56.862202
293.251221	227.564194
305.25174	238.125076
333.259613	77.015747
333.267548	141.161423
351.270508	306.773651
358.284058	113.362213
359.296997	201.582001
369.282227	691.687317
387.289032	94.834648
425.346405	180.766373
467.38855	4137.432617
485.320862	70.389763
485.345612	33.440945
485.394379	1140.903198
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432322
PEPMASS=521.42
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
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INCHIAUX=XCXQKNHQUXSQAK-PXBFUXJVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432322
SCANS=5753
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283.208374	92.0
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293.22525	89.0
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305.248291	144.0
305.253693	137.0
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315.234314	87.0
318.255524	111.0
327.235901	245.0
331.256866	137.0
333.263153	538.262939
333.288239	110.042252
345.279968	145.0
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351.273193	2539.171387
351.29306	86.0
357.283997	1629.705933
359.299011	309.718323
369.284576	1341.550903
370.296722	87.0
373.31424	192.317078
385.31192	267.0
387.290558	203.383331
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468.402435	515.247437
485.362427	115.0
485.380859	139.0
485.398895	12019.791992
503.410645	504.125
539.316345	107.985077
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432325
PEPMASS=493.389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_(S)-(-)-2-methyl-1-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@H](C)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@]3(C)O
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INCHIAUX=RWNOZXXAACXGPP-WLWXSXLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432325
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432325
SCANS=5757
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101.060425	1461.580811
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117.072334	368.527344
119.08741	1318.23291
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123.08226	319.187347
123.118492	271.396332
127.077293	525.207031
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133.102386	1597.878296
135.081558	201.483032
135.117142	838.1604
137.098206	198.312943
137.132416	204.974014
141.091461	472.408966
145.102066	1303.293701
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149.09642	500.282623
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155.107056	449.330048
157.1008	960.66803
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161.097382	162.0
161.132507	1909.543701
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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383.286133	131.097839
383.298584	5291.208008
384.307922	183.024002
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432336
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432336
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432340
PEPMASS=548.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WHUSBMKTVJDZCW-MKGAEULWSA-N
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432340
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432340
SCANS=5775
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432341
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432343
PEPMASS=457.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432343
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432343
SCANS=5779
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309.22522	624.611023
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313.221985	255.365219
320.263214	212.678162
323.239258	176.938766
323.276337	304.348846
330.247986	1116.644775
332.263702	540.221375
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351.272858	10845.751953
368.297974	601.962952
369.282623	1379.631714
386.310394	433.812103
386.313812	148.352432
398.308624	169.863739
414.337067	132.130005
422.343292	372.738708
423.328705	617.454285
440.354187	48561.757812
458.3638	33893.238281
476.373901	19699.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432344
PEPMASS=438.935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol [M+H-3H2O]+
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DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432344
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432344
SCANS=5780
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386.310394	433.812103
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414.337067	132.130005
422.343292	372.738708
423.328705	617.454285
440.354187	48561.757812
458.3638	33893.238281
476.373901	19699.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432346
PEPMASS=494.385
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7a, 12a, 7B-Me_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=VLWCUAZOUQRPOD-QLPUQVTOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432346
SCANS=5782
72.080437	1324.831299
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423.328705	617.454285
440.354187	48561.757812
458.3638	33893.238281
476.373901	19699.929688
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432349
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432349
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432349
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297.22522	192.562653
305.214386	73.776482
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309.227112	53.274231
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373.282196	45.751179
385.284668	72.29454
426.295959	52.744659
427.270538	393.663513
427.322784	4549.719238
428.284851	46.587555
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432352
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432352
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432353
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017432353
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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387.293549	8448.399414
END IONS

BEGIN IONS
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BEGIN IONS
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SPECTRUMID=CCMSLIB00017432381
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BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017432383
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260.178467	692.0
271.206451	168.0
274.173279	212.0
274.196198	226.0
288.203644	360.0
289.196472	956.375
289.219177	32827.789062
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432384
PEPMASS=295.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432384
SCANS=5829
39.022129	1552.145142
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214.12178	854.304993
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219.092056	1714.610229
219.103165	3032.804688
220.097565	766.756531
220.112045	4248.146484
221.107147	7660.822754
222.126755	2549.682373
223.122482	9191.527344
224.142792	1787.002563
231.1035	1105.340454
232.111954	2903.78418
233.110428	767.036621
233.120819	1308.043213
234.127747	12838.327148
236.143463	2586.17627
246.128387	2456.746582
247.122421	962.550537
248.1315	760.362244
248.144592	5538.648438
249.140015	2272.79126
250.15921	1370.321533
252.139114	3311.590332
265.172302	735.396179
266.155365	2108.651367
267.187622	1789.636841
275.156586	956.512268
277.172943	109248.265625
277.193329	1556.183105
295.183716	1180081.5
295.205261	54376.347656
295.348206	844.696411
295.583618	795.075073
295.63797	2635.08252
295.651581	3761.098389
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432385
PEPMASS=522.368
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7OAc, 12a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)OCC(C)(C)N)CC[C@H]3[C@H]12
INCHI=InChI=1S/C30H51NO6/c1-17(7-10-26(35)36-16-28(3,4)31)21-8-9-22-27-23(15-25(34)30(21,22)6)29(5)12-11-20(33)13-19(29)14-24(27)37-18(2)32/h17,19-25,27,33-34H,7-16,31H2,1-6H3/t17-,19+,20-,21-,22+,23+,24?,25+,27+,29+,30-/m1/s1
INCHIAUX=WSIQTSRSAGNRDB-CWLOIBRYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432385
SCANS=5830
90.320076	306.996216
107.292458	70.181473
157.253738	129.162796
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172.268921	224.158356
185.257172	95.254753
197.246078	79.173767
199.258881	319.687531
213.262039	101.335899
225.250107	153.027054
226.265717	118.718193
227.229065	739.887085
229.243958	95.853279
243.249695	117.992851
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319.269287	230.700867
332.285645	73.335899
337.27359	1086.98999
351.007416	76.733604
354.293427	116.192955
426.334259	4751.237305
426.366791	61.104263
444.342438	2162.705566
462.350891	1885.515503
504.352783	75.139015
523.373291	57.629345
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432389
PEPMASS=535.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7OAc, 12a_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(C)=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C32H54O6/c1-7-8-9-20(3)37-29(36)13-10-19(2)24-11-12-25-30-26(18-28(35)32(24,25)6)31(5)15-14-23(34)16-22(31)17-27(30)38-21(4)33/h19-20,22-28,30,34-35H,7-18H2,1-6H3/t19-,20+,22+,23-,24-,25+,26+,27?,28+,30+,31+,32-/m1/s1
INCHIAUX=WRWQQPPKFDWDEP-KGUOAFRMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432389
SCANS=5837
73.296112	59.823086
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349.006927	54.658657
350.303772	75.94931
355.086945	62.399731
359.047943	37.97578
394.314545	1751.618408
394.332306	113.996651
412.304718	60.457146
412.320923	4613.396484
415.035675	670.603271
430.327454	937.549866
439.36142	720.305176
454.328247	52.421467
457.372559	2814.606201
458.383484	84.0009
472.330231	586.381104
472.339844	354.374878
475.360138	201.611267
475.381653	4449.251953
475.415192	38.538937
490.320312	58.97459
490.342163	2045.859009
491.336273	238.175919
503.101257	683.832581
517.388245	1363.245483
517.437317	40.258591
519.125977	183.63208
535.237854	39.223751
535.330078	81.515305
535.356262	72.453957
535.36792	157.704987
535.401184	69922.921875
536.151855	46.175045
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432391
PEPMASS=641.432
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C41H56N2O4/c1-5-25-23-43-19-15-26(25)20-35(43)38(30-14-18-42-34-9-7-6-8-29(30)34)47-39(46)24(2)31-10-11-32-37-33(13-17-41(31,32)4)40(3)16-12-28(44)21-27(40)22-36(37)45/h5-9,14,18,24-28,31-33,35-38,44-45H,1,10-13,15-17,19-23H2,2-4H3/t24-,25-,26-,27-,28+,31+,32-,33-,35-,36+,37-,38-,40-,41+/m0/s1
INCHIAUX=SRFLUVLZTIKMBH-HYQZVMCZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432391
SCANS=5840
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301.264771	31.958633
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642.462769	82.435104
643.248535	28.034035
643.427185	18.981426
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432392
PEPMASS=499.306
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1O
INCHI=InChI=1S/C30H42O6/c1-16(28(35)36-20-5-6-21(17(2)31)25(33)15-20)22-7-8-23-27-24(10-12-30(22,23)4)29(3)11-9-19(32)13-18(29)14-26(27)34/h5-6,15-16,18-19,22-24,26-27,32-34H,7-14H2,1-4H3/t16-,18-,19+,22+,23-,24-,26+,27-,29-,30+/m0/s1
INCHIAUX=SUKGQSLXYZWGDE-HLSRHMSNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432392
SCANS=5841
175.035233	559.016785
369.241058	125.685829
521.262756	82.590912
521.287964	8316.172852
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432394
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432394
SCANS=5844
28.329712	29.0
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38.015121	75.0
39.022663	546.0
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65.038361	994.961304
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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187.163651	69.490395
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191.10881	68.368416
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219.138718	738.705811
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227.180435	2457.866211
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233.155579	333.423553
233.190521	189.809464
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240.188797	97.087723
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247.171402	1055.47583
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255.174408	277.032562
255.212845	17955.550781
255.226639	84.801025
256.230042	64.019211
257.230774	104.477028
261.186493	126.900589
262.18811	90.0
268.221069	72.557228
269.193634	119.679207
271.211121	44.402672
274.226471	144.961578
277.181152	91.631584
283.203003	65.527519
283.209198	32.194653
283.22644	94.744362
283.245331	41662.164062
283.263641	146.532166
283.293579	41.167919
283.633789	31.610693
287.208405	89.939011
293.216675	85.898911
293.229858	2070.93457
301.25647	24104.792969
301.275238	67.986633
309.228027	68.047623
311.241302	15995.416016
319.270203	330.855743
329.252655	23037.169922
335.220673	133.973267
348.267395	96.944855
363.25766	77.77861
427.324493	1966.872681
445.334259	6744.645508
445.359955	80.698418
463.345001	1058.255127
481.30658	50.362576
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432407
PEPMASS=493.382
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCCCCCCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=VYAUXVWFZBLBCB-UUXHSRFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432407
SCANS=5864
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386.354675	25.0
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448.326782	1475.19397
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492.373749	134.881577
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493.429779	91.72464
494.394775	262.772156
494.415619	64.0
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500.48468	29.0
509.720123	25.0
517.434082	29.0
524.796814	33.0
532.691956	27.0
534.047791	33.0
540.276794	32.0
646.616211	22.0
650.259399	23.0
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667.741394	26.0
762.707458	27.0
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805.887878	23.0
840.00824	29.0
863.666382	31.0
893.611145	25.0
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1147.178467	22.0
1166.059692	25.0
1212.725464	25.0
1257.401123	23.0
1261.564453	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432408
PEPMASS=423.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GIAKDFJHTRABLA-AZRRCHRRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432408
SCANS=5865
24.685932	29.0
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323.217133	40.0
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343.177612	62.0
344.863068	22.0
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354.254303	79.0
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359.237457	47.0
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377.203491	87.0
380.321899	44.0
383.115082	78.0
387.181305	50.0
387.297272	125.833336
387.328888	29.0
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405.121124	49.0
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422.351135	29.0
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423.237244	998.109802
423.271423	178.172409
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462.558716	35.0
482.046265	24.0
660.46167	24.0
663.790222	22.0
692.6427	23.0
695.143066	29.0
786.824646	25.0
876.264465	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432411
PEPMASS=504.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_tetraethylene glycol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=XNRAAZUKJWGWKT-UUXHSRFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432411
SCANS=5869
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656.972046	24.0
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705.39917	31.0
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1001.767517	37.0
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1038.170166	23.0
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1239.277832	23.0
1258.328613	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432413
PEPMASS=541.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCCOCCOCCOCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=XNRAAZUKJWGWKT-UUXHSRFSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432413
SCANS=5871
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311.241638	5065.737793
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319.262939	75.0
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355.248505	73.0
355.267731	3922.034424
355.29068	66.78125
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373.262512	333.134613
373.27713	8364.90625
391.288147	2888.189453
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423.277496	118.0
505.353577	669.459473
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523.357483	413.177856
549.338928	69.0
563.335754	101.202339
563.35144	1395.729004
563.381348	76.0
563.468018	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432416
PEPMASS=529.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=WAABDTPXROWQDO-JONMPYEUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432416
SCANS=5875
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283.230103	86.0
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493.319031	2105.003662
511.326813	597.219971
511.343079	92.0
529.340698	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432417
PEPMASS=490.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432417
SCANS=5876
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491.302185	5353.326172
509.287598	101.682068
509.312469	11116.519531
509.332825	121.63092
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432418
PEPMASS=471.873
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_D(+)-galactose [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=SVWPIQDAFUVZBX-NXOUCFHYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432418
SCANS=5877
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329.252289	11518.31543
337.220215	103.951012
345.264435	54.309124
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365.273407	807.256653
373.214874	47.004223
381.242401	196.243179
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437.271606	1831.826172
455.282104	4099.909668
473.292236	6178.905273
491.302185	5353.326172
509.287598	101.682068
509.312469	11116.519531
509.332825	121.63092
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432423
PEPMASS=490.297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AAJDAQOLRAZSRS-OCUJBQSUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432423
SCANS=5883
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137.133148	24.421707
143.083023	87.700607
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163.110626	33.390717
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283.175323	10.434391
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283.244781	6281.088867
283.262604	75.388382
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299.238342	30.474871
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309.1409	24.142052
309.226959	90.374115
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311.153168	38.000854
311.240204	1282.84668
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455.281708	157.742508
473.292389	1400.960449
490.361206	12.657578
491.299774	2026.082031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432425
PEPMASS=538.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_bisphenol A [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1ccc(C(C)(C)c2ccc(O)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=PFVDCJQHRIRZMX-JVVKSFELSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432425
SCANS=5885
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443.260986	48.709751
539.360413	273.693451
539.373474	88.813705
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432428
PEPMASS=617.416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=GPTJROWNLZXBFU-RWDGIVAJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432428
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562.861511	27.0
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616.417419	52.0
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617.416077	11316.866211
617.467896	54.0
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818.896606	27.0
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856.233582	27.0
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907.831909	31.0
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1074.750122	39.0
1166.753906	31.0
1169.836304	30.0
1177.001343	28.0
1213.237549	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432429
PEPMASS=452.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_kojic acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CUAPZCXPJZDCGI-IUCJNCCDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432429
SCANS=5889
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291.126038	960.625977
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311.240082	472.621613
317.142914	195.247543
327.236328	938.658325
329.14566	69.301025
329.253693	1068.555786
331.156281	189.9944
341.253723	357.307312
343.147278	48.725071
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345.176147	202.318726
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354.282898	119.403549
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359.188843	55.769806
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385.21225	77.219948
397.208435	114.557312
400.288757	240.298538
407.271027	68.439888
425.241394	53.494877
453.170837	4304.473633
453.267212	2877.692139
454.184601	211.160706
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432431
PEPMASS=489.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)Oc1coc(CO)cc1=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=CUAPZCXPJZDCGI-IUCJNCCDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432431
SCANS=5891
79.054207	651.122253
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253.197601	2645.678711
255.101028	83.824333
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271.132568	113.636414
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283.134949	192.466888
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373.205017	1329.973877
383.190002	371.369812
385.204468	736.509216
387.223511	197.51532
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399.226227	214.103302
453.26651	110460.859375
453.679626	53.824299
471.276459	2439.320801
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432440
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432440
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432440
SCANS=5902
39.02277	320.619202
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43.017685	7141.410645
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55.053654	78.159111
62.014832	66.402084
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107.048927	21327.712891
111.043434	715.328735
116.003761	53.462376
134.013794	62.393471
134.990372	70.462372
135.043427	9716.49707
136.040878	148.372177
138.027802	78.76564
153.054123	3240.679443
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432442
PEPMASS=271.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432442
SCANS=5904
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43.017483	526.148254
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55.017216	142.994812
55.019398	79.390121
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65.03791	188.765091
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69.03476	38.487751
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85.064728	365.918243
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103.054001	1874.408081
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198.087463	49.180813
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203.106171	80.015343
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229.125412	66.010704
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251.145706	124.380005
253.147537	46.086353
253.161377	16872.876953
253.176025	55.535969
271.171692	1907.360352
271.189606	118.249863
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432443
PEPMASS=195.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432443
SCANS=5905
29.002007	37.571224
31.988758	41.10125
42.009155	90.265556
43.01762	464.768829
44.98204	34.303089
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45.039333	60.385658
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45.362534	16.320591
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84.9589	56.169975
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118.922501	28.985586
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132.923096	41.727238
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134.918045	70.75708
135.988892	57.062851
136.098755	38.139641
136.922806	29.253311
137.00119	25.495773
152.907394	34.381035
195.116608	23.535059
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432445
PEPMASS=289.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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254.189209	61.061359
271.200287	156.060226
271.20813	1737.674316
290.190918	98.782875
290.220947	43.107056
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432447
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432447
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432447
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295.638489	1905.118774
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END IONS

BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432449
SCANS=5913
37.038982	238.025665
50.033649	1056.246216
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95.048584	747.558472
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432451
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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INCHIAUX=UBOGYOBYLORGGC-WLAWUQGFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432451
SCANS=5915
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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263.181061	479.873871
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273.191772	147.122879
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283.210022	241.794647
293.215729	118.674736
293.230469	607.522095
295.213409	2244.933594
295.250366	883.747925
309.232513	778.613525
309.266449	1039.559814
313.224152	532.949219
319.252441	10267.933594
323.230072	139.802765
337.265015	35620.761719
345.253326	199.195114
351.265564	138.675156
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363.27063	1261.011108
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373.295166	223.513931
377.285431	1222.181641
417.319122	206.30809
453.361511	5360.37207
470.361908	176.828827
471.336487	150.451477
471.353058	136.39502
471.373016	44118.105469
488.373474	151.84317
489.305115	243.055115
489.343262	214.964966
489.384186	12447.650391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432453
PEPMASS=527.413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
INCHI=InChI=1S/C34H54O4/c1-5-6-7-8-9-10-11-12-21-38-32(37)18-13-24(2)28-16-17-29-27-15-14-25-22-26(35)19-20-33(25,3)30(27)23-31(36)34(28,29)4/h9-12,24-26,28,30-31,35-36H,5-8,13-23H2,1-4H3/t24-,25-,26-,28-,30+,31+,33+,34-/m1/s1
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432453
SCANS=5917
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1229.596924	22.0
1243.278564	33.0
1255.777222	27.0
1297.971924	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432455
PEPMASS=489.396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
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INCHIAUX=NDKJNIGFJGDMOS-ADIMIPEJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432455
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432455
SCANS=5919
129.095932	86.170113
253.200226	124.250603
281.232178	499.299225
369.212769	130.432251
390.299042	59.149452
408.312897	120.388519
412.341187	321.016479
431.355988	158.882751
471.385345	800.623657
489.274017	89.392296
489.395081	4873.654785
489.432007	1296.882935
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432456
PEPMASS=368.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
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INCHIAUX=PKQYZGMJGFTLCT-GFJNHLOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432456
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432456
SCANS=5920
81.072601	44.360161
93.069687	53.988377
113.092987	66.964134
123.113289	33.705544
129.097702	32.982285
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151.105087	110.534607
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183.112549	38.663193
221.077652	46.339802
239.096207	60.430943
241.07663	49.974033
277.221558	583.865723
295.233704	32.075996
295.241211	28.531853
369.213806	188.920563
369.222321	25.680527
369.307556	40.828991
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432458
PEPMASS=405.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)CC[C@@H](C)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
INCHI=InChI=1S/C25H40O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-17,19,21-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,19-,21+,22+,24+,25-/m1/s1
INCHIAUX=PKQYZGMJGFTLCT-GFJNHLOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432458
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432458
SCANS=5922
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231.210052	161.633331
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259.207611	1403.472534
267.151703	91.252808
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296.241333	313.348877
329.163513	95.0
336.21698	93.0
351.267303	1501.629395
369.279755	2095.246826
370.290161	109.0
387.294922	714.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432461
PEPMASS=518.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KJDVNXRUUGLVBK-FLCNVCLPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432461
SCANS=5926
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432463
PEPMASS=555.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
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INCHIAUX=KJDVNXRUUGLVBK-FLCNVCLPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432463
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167.066864	62.0
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173.127914	81.0
175.142242	69.0
181.044006	35.0
185.700562	24.0
188.746506	26.0
209.754791	21.0
213.157333	149.0
213.557632	23.0
227.139923	114.0
229.892502	24.0
249.161865	76.0
253.190445	50.0
255.175858	60.0
291.726715	25.0
295.186951	72.0
319.252625	131.0
321.499664	23.0
331.640503	21.0
332.341705	26.0
337.261688	232.123169
337.299866	40.0
357.352051	23.0
368.247253	70.0
372.67627	25.0
384.833801	23.0
390.493225	23.0
397.221802	50.0
412.05426	21.0
423.231598	60.0
445.478546	25.0
483.36969	30.0
484.185699	30.0
491.580444	21.0
519.31311	90.0
519.339539	684.808533
519.353577	102.0
537.344666	41.0
589.186951	29.0
661.427368	25.0
715.75531	26.0
737.278137	21.0
784.437256	35.0
793.920898	24.0
857.6745	27.0
910.31897	24.0
952.557922	36.0
1004.375732	22.0
1048.00769	31.0
1088.205078	27.0
1101.046509	30.0
1184.208496	23.0
1186.014771	30.0
1234.776367	24.0
1271.072388	48.0
1279.599609	31.0
1280.686401	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432464
PEPMASS=481.322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a,(8-14)Δ,12a-C24oic(OH)2(C=C)_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2=C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
INCHI=InChI=1S/C31H44O4/c1-20(9-14-29(34)35-19-21-7-5-4-6-8-21)25-12-13-26-24-11-10-22-17-23(32)15-16-30(22,2)27(24)18-28(33)31(25,26)3/h4-8,20,22-23,25,27-28,32-33H,9-19H2,1-3H3/t20-,22-,23-,25-,27+,28+,30+,31-/m1/s1
INCHIAUX=HCEXFVMJZSMFOE-BGHLVBLTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432464
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432464
SCANS=5930
22.368357	23.0
25.002407	24.0
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40.295765	26.0
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49.526886	22.0
50.783459	22.0
53.055637	51.0
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75.074768	27.0
81.955444	26.0
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105.064827	65.0
108.1819	25.0
109.026184	192.0
109.61393	25.0
122.148758	21.0
126.162292	25.0
133.097122	49.0
138.224564	20.0
145.077316	21.0
156.091278	59.0
161.121368	62.0
163.367294	30.0
181.233917	37.0
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201.12355	54.0
208.509033	26.0
210.129395	63.0
224.1521	62.0
235.11351	57.0
243.133423	92.0
249.161865	71.0
253.195267	102.0
253.202026	163.0
267.175385	67.0
269.15976	79.0
275.138885	35.0
278.053528	23.0
279.180145	48.0
296.254333	45.0
314.191895	65.0
314.239136	67.0
319.254791	27.0
321.227264	76.0
333.236389	54.0
335.247864	93.0
351.243256	35.0
353.263794	62.0
353.27121	94.0
354.269775	293.0
355.280518	121.0
356.077301	64.0
361.235016	62.0
369.261017	39.0
370.264771	53.0
373.293732	71.0
413.242889	95.0
427.282898	44.0
428.309937	102.0
429.171661	23.0
430.243469	59.0
432.347992	21.0
445.095428	24.0
445.32132	117.0
446.284882	25.0
463.307648	39.0
463.324646	64.0
481.21579	58.0
481.321869	47.0
498.566254	24.0
548.887573	28.0
600.199341	21.0
682.265869	30.0
684.803955	21.0
714.409851	25.0
722.790771	29.0
762.970642	23.0
774.870483	24.0
884.042908	23.0
941.944031	22.0
974.213257	21.0
1034.699341	21.0
1073.641113	43.0
1101.05957	25.0
1143.141357	29.0
1164.890259	26.0
1241.095581	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432466
PEPMASS=271.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432466
SCANS=5932
41.065155	68.850761
43.0424	304.730896
53.055676	118.630287
53.060272	62.524956
55.032722	144.950745
55.069191	217.450592
65.047974	359.846069
67.062416	630.500183
69.078026	92.344086
71.055168	721.856384
77.042709	2391.116455
79.057655	2480.971924
79.065224	60.209377
81.072517	3615.762451
83.086639	92.233688
85.066315	120.78215
89.040054	255.624969
91.054344	3727.210693
93.069466	2758.306641
94.039246	52.229881
95.084076	856.565796
97.062721	165.495834
99.078484	71.242882
102.044373	140.287018
103.051498	919.066406
103.056412	43.760025
104.059784	101.801941
105.06675	7420.722656
107.045761	3958.602051
107.082344	2823.557861
109.097977	770.847351
111.076248	373.153503
111.078629	72.209282
115.050018	3055.69873
117.065582	1071.704224
118.035126	179.656647
119.080917	205.491226
121.060043	2167.449951
121.097343	472.551758
125.090515	285.393097
127.04863	1291.393066
128.048111	43.016563
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129.064133	1594.795044
131.043213	2489.464355
131.080002	2767.321289
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133.038818	81.84388
133.049316	48.363712
133.059158	33584.722656
133.070679	99.106201
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135.074509	176.40509
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139.046417	33.113705
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141.06427	4003.153809
141.072662	92.02713
142.072769	51.064293
143.041306	201.003052
143.080582	118.471519
144.051224	5555.894043
144.08522	49.793968
145.048431	98.631821
145.096054	230.863937
147.074631	1195.720093
151.049774	40.352463
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153.063583	584.979858
155.054077	61.257946
155.080246	634.053223
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157.058945	28350.21875
157.07608	74.158928
159.053268	77.378059
159.063629	65.088577
159.074677	27685.634766
159.109299	31.467449
159.214355	23.398314
159.982178	26.702765
161.114822	37.807281
165.064331	1287.608521
167.080643	534.169373
168.051727	285.285858
169.059509	515.680115
169.06839	227.030624
169.073227	168.617905
169.095276	380.960022
171.075317	2213.667725
173.090408	1455.619263
175.07225	180.98259
175.109909	48.224159
177.06604	255.34967
179.080582	1344.15979
181.059631	1099.953491
183.075897	4105.241699
185.090958	2577.917969
187.107529	73.036942
191.080795	82.228722
193.09697	364.634399
194.066971	89.941582
194.073608	56.248756
195.075729	331.53006
195.0793	99.634071
196.084534	199.617371
197.076294	70.187057
197.092545	9380.759766
201.124237	2267.616455
209.09436	805.857178
211.109207	3950.142334
212.110031	85.642883
213.125656	6327.480957
214.135925	88.877426
223.10791	104.111267
224.115906	190.761841
224.123138	85.765839
225.12616	791.841919
238.135513	288.782837
242.128189	50.069698
251.146362	76.863602
253.160782	13597.69043
253.177521	36.623158
271.173218	1566.81311
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432467
PEPMASS=195.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432467
SCANS=5933
29.055424	37.646851
36.399292	16.967365
43.043125	176.930206
45.02877	13.338
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45.06321	93.389977
45.475689	30.945944
70.94931	30.97794
84.082985	29.034939
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100.953056	49.285446
107.067406	33.199265
107.082184	37.582287
108.077576	177.917557
116.905205	52.161381
118.915245	95.922058
121.069199	41.267433
121.072556	40.540001
122.94294	41.085327
132.900986	79.153191
132.918472	39.231609
132.937988	54.5392
133.08078	70.799454
134.987137	25.789412
135.041595	47.014801
135.08577	71.735939
136.094131	215.54686
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140.952087	89.451118
146.965271	27.987274
158.90863	54.642113
163.082397	37.220615
179.075134	49.539974
180.082764	83.97641
194.097122	49.310101
195.107681	771.436096
196.114868	74.391068
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432468
PEPMASS=657.426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C41H56N2O5/c1-5-24-22-43-17-14-25(24)18-34(43)38(29-13-16-42-33-9-7-6-8-28(29)33)48-39(47)23(2)30-10-11-31-37-32(21-36(46)41(30,31)4)40(3)15-12-27(44)19-26(40)20-35(37)45/h5-9,13,16,23-27,30-32,34-38,44-46H,1,10-12,14-15,17-22H2,2-4H3/t23-,24-,25-,26-,27+,30+,31-,32-,34-,35+,36-,37-,38-,40-,41+/m0/s1
INCHIAUX=NLULZNBCVJHZQQ-AEWXWSHISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432468
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432468
SCANS=5934
119.085793	80.824883
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236.14212	65.870132
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271.242279	76.965118
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299.238434	99.7929
327.232117	247.744308
639.391602	42.265339
639.416382	111.938438
657.38092	99.542412
657.425232	34280.15625
657.478821	42.182198
657.911499	31.445259
659.024536	16.99276
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432469
PEPMASS=515.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1O
INCHI=InChI=1S/C30H42O7/c1-15(28(36)37-19-5-6-20(16(2)31)24(33)13-19)21-7-8-22-27-23(14-26(35)30(21,22)4)29(3)10-9-18(32)11-17(29)12-25(27)34/h5-6,13,15,17-18,21-23,25-27,32-35H,7-12,14H2,1-4H3/t15-,17-,18+,21+,22-,23-,25+,26-,27-,29-,30+/m0/s1
INCHIAUX=ZGEUEVIVGMIZBR-FMENNLGUSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432469
SCANS=5935
143.085159	79.0
153.05542	382.358276
159.117477	117.217766
253.197189	157.018143
327.233551	625.344299
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432470
PEPMASS=585.451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C37H60O5/c1-23(2)10-8-11-24(3)12-9-13-25(4)17-19-42-35(41)26(5)29-14-15-30-34-31(22-33(40)37(29,30)7)36(6)18-16-28(38)20-27(36)21-32(34)39/h10,12,17,26-34,38-40H,8-9,11,13-16,18-22H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33-,34-,36-,37+/m0/s1
INCHIAUX=ZJMLEKSEVKBUHV-UCWVWJEHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432470
SCANS=5936
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211.147263	138.31897
213.161713	266.333344
217.123016	1078.006714
219.137131	840.040588
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432474
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SCANS=5942
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239.148621	2808.461182
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432478
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432478
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432479
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COLLISION_ENERGY=N/A
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FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432479
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432484
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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263.273132	114.0
265.184906	86.0
267.17215	369.709229
268.311157	66.0
269.190765	117.347137
271.179413	102.0
271.194489	323.0
271.205505	11742.53418
271.244415	96.0
280.47522	67.0
281.192627	221.0
281.215149	109.526665
281.226868	4938.540039
281.278961	189.994888
281.285736	210.367706
281.904724	80.0
282.239471	94.0
282.403595	71.0
288.80484	66.0
289.21286	337.0
290.716156	85.0
291.211914	642.900879
297.758392	73.0
299.236877	1390.926758
299.294647	765.111267
309.222076	9708.203125
310.212585	138.0
310.219635	230.077621
310.254211	98.0
327.232422	7023.550293
328.224182	129.0
342.347198	67.0
345.243713	885.58075
355.317719	123.0
355.323669	167.9375
383.260895	416.512726
385.280273	75.0
401.266815	142.0
517.420959	102.0
569.449829	81.0
607.495483	70.322174
607.509155	110.505516
625.517761	6467.530762
626.492004	61.907623
626.544556	80.0
643.465393	113.0
643.494263	179.0
643.529663	24869.511719
643.994507	61.0
645.3573	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432487
PEPMASS=624.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_chimyl alcohol [M+H-3H2O]+
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=KOCOOXMXLXFDFX-WABFSOBGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432487
SCANS=5957
353.220093	66.926346
403.244232	121.226807
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702.505432	362.928619
702.676392	52.066608
703.035461	32.888897
703.581604	33.022114
703.703674	31.229183
704.041931	30.805414
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432491
PEPMASS=545.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=PBMDLPYBIMOQAB-VNOBVSBYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432491
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432491
SCANS=5963
77.039207	220.271942
105.071144	63.61581
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135.11351	135.275101
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180.101669	494.484589
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183.117233	44.26482
197.13414	292.474304
227.142914	71.437157
231.14006	223.218979
233.153702	604.19281
240.182983	72.334389
249.161789	52.685375
253.195419	9287.536133
253.21019	222.026886
271.170044	256.820862
271.206818	371.159607
273.186432	257.848114
279.212799	165.255341
281.22699	553.294617
299.240387	183.851364
307.207001	82.801781
309.221008	1242.814941
325.216949	142.924118
327.210114	322.139923
327.232117	28530.431641
327.244965	232.509598
345.208405	49.195255
345.243317	13522.885742
361.237427	245.040329
363.252838	1271.933838
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432494
PEPMASS=415.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C26H45NO5/c1-14(23(31)32-13-24(2,3)27)17-6-7-18-22-19(12-21(30)26(17,18)5)25(4)9-8-16(28)10-15(25)11-20(22)29/h14-22,28-30H,6-13,27H2,1-5H3/t14-,15-,16+,17+,18-,19-,20+,21-,22-,25-,26+/m0/s1
INCHIAUX=SRTZZBFGGQEELA-WFWAHWSOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432494
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432494
SCANS=5966
55.054169	128.666611
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197.13295	1122.09082
199.110672	242.4543
199.123138	81.086678
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211.148483	1777.48999
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223.155518	64.558731
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225.163666	914.013977
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241.193451	137.869827
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253.214615	116.365891
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263.1745	112.220398
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281.185089	95.621521
281.226074	4998.880371
281.243561	108.292282
282.231323	253.124954
283.241974	4241.143066
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291.210236	793.510193
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301.250549	568.393616
309.222443	3983.510498
317.243408	68.739807
317.251221	79.456032
326.247253	396.7164
327.232422	3942.143066
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372.291351	177.735321
380.29071	65.337135
381.278442	239.721771
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398.305817	15252.208008
399.287415	117.065361
416.283142	76.259186
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417.297913	84.429916
434.295227	130.260376
434.327057	23698.210938
436.314545	67.241241
452.337128	9262.424805
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432496
PEPMASS=452.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](C(=O)OCC(C)(C)N)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=SRTZZBFGGQEELA-WFWAHWSOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432496
SCANS=5968
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131.08609	1266.828491
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434.32663	13491.800781
435.309082	1703.221313
452.337128	69388.210938
452.365234	96.124916
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432498
PEPMASS=509.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=BSFRDDOEEBQKJU-VKMUSLNRSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432498
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432498
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509.424988	55.476334
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432501
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432501
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432501
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432503
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432504
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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481.269562	55.311798
537.335449	9071.161133
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432505
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=PPONIILOXFJMRO-UMCCRZTHSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432505
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432505
SCANS=5981
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432507
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432507
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432511
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017432511
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432513
PEPMASS=471.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=C22 3a, 7a, 12a_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)cc1
INCHI=InChI=1S/C29H42O5/c1-16-5-7-20(8-6-16)34-27(33)17(2)21-9-10-22-26-23(15-25(32)29(21,22)4)28(3)12-11-19(30)13-18(28)14-24(26)31/h5-8,17-19,21-26,30-32H,9-15H2,1-4H3/t17-,18-,19+,21+,22-,23-,24+,25-,26-,28-,29+/m0/s1
INCHIAUX=JWBNUFRPAKVQSB-LSUFHZOFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432513
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432513
SCANS=5991
29.356768	46.0
34.56506	21.0
42.642921	22.0
45.346077	27.0
52.703838	22.0
60.69059	33.0
64.489258	23.0
65.351013	26.0
78.642273	29.0
92.823212	21.0
95.085991	150.0
145.095245	49.0
153.595032	23.0
156.205704	21.0
159.115799	85.0
159.122025	83.0
161.132141	75.0
163.303635	23.0
169.101166	55.0
171.116379	32.0
185.133453	133.0
211.148392	52.0
213.130127	62.0
239.176071	70.0
245.151794	109.0
251.176224	63.0
253.189209	193.0
253.195328	41.0
281.2276	77.0
299.236359	43.0
299.243164	113.0
303.22464	56.0
309.21582	57.0
324.016693	21.0
327.232178	161.0
339.865265	23.0
357.866943	23.0
359.610535	34.0
417.281891	201.842972
418.509308	26.0
454.316742	72.0
455.870117	43.0
472.331879	31.0
473.490509	36.0
563.023865	21.0
574.234802	23.0
609.268555	29.0
695.308716	21.0
728.777954	21.0
770.760986	21.0
775.012695	24.0
796.479919	25.0
810.455139	28.0
877.86908	24.0
1169.666626	32.0
1178.690308	46.0
1242.330078	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432514
PEPMASS=167.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC)CC1=CC=C(O)C=C1
INCHI=InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
INCHIAUX=XGDZEDRBLVIUMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432514
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432514
SCANS=5992
75.028053	82.366653
95.048103	540.412842
115.056458	108.007904
149.045731	137.922348
151.025848	130.812363
151.03978	4453.469238
152.062286	405.753143
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432515
PEPMASS=173.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC/C=C(OC)\C(OC)=C\O
INCHI=InChI=1S/C8H12O4/c1-11-7(4-3-5-9)8(6-10)12-2/h4-6,10H,3H2,1-2H3/b7-4+,8-6-
INCHIAUX=RQJZUUPDEMMVDL-MTCKZIEXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432515
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432515
SCANS=5993
41.039162	37.0
42.903625	25.0
43.042686	76.0
46.987152	112.0
46.994591	25.0
53.997433	51.0
55.054005	534.0
56.014095	92.0
58.066322	219.0
59.050014	180.0
67.935089	130.0
69.034668	54.0
69.037949	107.0
70.053299	86.0
71.071899	65.0
71.928719	54.0
73.938324	68.0
74.058846	107.0
76.021194	54.0
77.007195	153.0
80.991386	100.0
83.049202	670.0
85.945061	89.0
86.09639	144.0
87.04483	219.0
88.014366	405.795044
90.902267	264.984772
99.042198	52.0
101.058525	212.0
104.006691	103.0
106.337997	21.0
111.043304	131.0
111.047966	56.0
113.060379	171.0
113.95726	107.0
117.046097	84.0
117.980911	96.0
118.975395	67.0
121.950119	62.0
123.89399	45.0
127.07708	81.0
129.102921	798.231018
130.530396	29.0
131.928543	60.0
133.016464	73.0
136.009979	73.0
136.970322	207.0
136.987503	76.0
136.992111	57.0
138.953049	98.0
138.958862	109.0
138.964676	70.0
145.081009	60.0
145.543686	21.0
146.05954	95.0
154.007416	46.0
154.988525	59.0
155.070435	298.0
172.112961	54.0
173.079956	134.0
189.320465	22.0
258.026123	21.0
292.019806	21.0
338.117767	22.0
351.491669	25.0
362.839752	27.0
415.02475	23.0
461.912933	23.0
501.94046	22.0
574.717346	23.0
596.515991	24.0
651.676819	23.0
651.903564	33.0
698.81781	21.0
744.090942	39.0
811.230774	24.0
825.742493	22.0
855.015869	23.0
954.812073	23.0
1007.404663	48.0
1124.975586	26.0
1137.240234	21.0
1220.655396	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432517
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=CC1=CC=C(OC)C=C1O
INCHI=InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
INCHIAUX=WZUODJNEIXSNEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432517
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432517
SCANS=5995
37.008705	127.727264
39.02491	245.198898
43.018757	4072.411621
50.01506	200.582626
51.023418	1195.172241
53.039654	372.595215
55.019394	143.40181
58.065536	91.11351
62.013443	69.88649
63.023045	223.733292
65.03949	241.690598
68.997383	1281.890015
77.039162	7916.008301
79.054901	1147.269287
81.032341	129.236069
89.038528	141.717026
89.939934	116.65947
91.055618	106.389748
98.017136	82.404823
107.0494	11210.047852
111.044807	455.189606
134.99176	68.653442
135.044647	4433.569824
136.065018	77.880463
152.059311	50.0
152.083191	101.91713
152.141708	70.65947
153.054688	1225.780151
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432518
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432518
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432518
SCANS=5996
31.990499	143.865067
37.008041	383.119415
39.023472	4192.238281
39.02634	247.730133
41.039509	2807.580322
50.015713	1505.282593
51.023739	6936.416992
53.003044	604.080627
55.018425	2389.134766
65.038986	12786.871094
67.054832	5734.354004
67.989731	238.431595
68.026665	378.49826
68.997772	133.939987
69.033363	647.333069
74.015625	161.342514
75.02314	140.118515
76.994972	37.522552
77.019493	36.014908
77.031906	42.417816
77.038857	80875.484375
77.045815	124.178902
77.120667	80.357803
77.932816	33.358181
78.046387	92.373466
79.018097	1465.842163
79.054916	77.626907
80.02581	6315.535156
81.03228	506.573975
81.069969	151.659454
83.049629	175.217072
91.054108	406.23111
93.033562	5301.671875
93.070206	70.358559
94.041748	818.984131
95.036369	118.328362
95.049309	84565.65625
95.30732	46.448009
96.021164	593.228455
97.028679	13006.516602
97.035187	65.447632
97.066399	51.68692
98.98481	248.714859
103.054939	87.059631
105.033806	1188.663574
105.044907	248.042114
105.070435	109.880356
107.012161	2562.133789
107.017326	274.094238
107.049362	85.238914
108.020569	1264.715698
110.036331	1130.928589
111.044769	561.320435
115.054558	1147.955322
121.027992	212.208725
121.040352	581.158264
123.044456	17900.572266
124.043762	171.565994
125.023529	17603.410156
125.060722	82.896019
127.05423	887.198181
127.076508	193.593872
137.0224	88.871674
139.039139	752.848145
139.076706	37.761086
139.990433	31.686544
140.029785	101.178902
140.047165	30271.255859
141.070374	1292.157471
152.062241	1560.993408
153.07016	2129.430664
154.0625	184.941498
155.04834	492.096588
155.070786	838.678955
155.086121	3092.650391
165.072556	710.078186
167.085632	1673.620239
168.09346	2242.741211
181.09964	198.178528
182.103027	269.924713
182.109573	131.911697
183.065125	115.164238
183.080399	105.19381
183.090195	158.924698
183.117233	2157.719727
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432520
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432520
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432520
SCANS=5998
39.023861	104.018631
41.03973	122.204582
43.018726	231.778534
43.019989	98.374763
51.023872	45.023655
53.039284	197.458252
55.018417	272.823151
55.054489	219.361862
56.013653	87.483376
65.03923	160.855148
67.054993	972.640747
67.059113	59.089237
69.070625	177.163971
71.049728	1187.878662
77.038795	3360.038574
79.054245	4041.697266
79.059753	73.480225
81.032875	53.305019
81.070206	4676.258789
81.075294	92.545265
83.086678	78.06517
84.044571	50.84116
85.065216	966.671753
89.039253	114.010025
90.046631	49.040073
91.054367	4738.348145
93.07016	3845.610596
94.041626	401.31955
95.085762	2004.954712
97.064453	142.202103
102.046181	118.934128
103.054184	1944.3396
105.070053	9907.631836
107.049232	5720.46875
107.085632	3518.441406
109.066505	120.251579
109.101509	1330.345459
111.080704	660.203491
115.054222	3849.464111
117.069717	1226.072754
118.043091	99.130997
119.085831	212.629242
120.055794	107.182663
121.065018	2367.086914
121.10144	682.310608
125.096001	543.503784
126.045479	66.191635
127.054192	1795.197632
128.062637	2165.438477
129.063889	44.55801
130.079788	146.796783
131.044983	68.854729
131.049423	3598.220947
131.085663	4169.97998
132.05986	196.975937
133.047729	92.612312
133.05571	158.241745
133.065094	51597.464844
133.100403	88.392914
134.07756	104.035858
135.080963	206.114456
141.070023	5026.555176
141.077484	51.165909
143.049362	190.371002
143.084869	238.905609
144.056885	8506.900391
144.07019	97.627823
145.101334	480.792847
147.08049	2055.600342
147.117004	139.32579
149.061508	89.180786
149.133789	60.799702
151.05452	197.363144
151.113129	287.765045
152.061676	496.284393
153.069702	760.438354
155.059021	57.70541
155.085266	664.573853
157.064987	44567.371094
157.079056	80.616943
157.101273	65.863152
158.982208	50.758873
159.080719	46742.964844
159.117508	66.563957
161.059647	100.023834
161.095627	438.154144
161.102448	49.157883
162.136505	45.368229
164.064407	119.756081
165.069229	1145.904541
167.085098	1037.033691
168.056686	195.93428
169.064529	775.845947
169.077423	180.306488
169.101501	289.753845
170.054855	62.129864
171.080734	3708.929199
173.096039	2509.610596
175.075348	306.713501
177.070511	86.30098
178.078445	299.763916
179.085419	2504.898682
181.064087	1412.153809
183.080368	6143.695312
183.090408	77.842987
183.116425	142.012146
184.082504	128.706879
185.09581	3649.772461
185.130981	80.392387
187.113098	290.557709
189.09108	45.797947
191.087006	105.898781
193.101212	285.26535
194.069031	189.713684
195.080185	576.201721
195.117981	64.711586
196.088242	1158.988037
197.095993	17217.007812
198.086884	95.869606
198.116135	85.599792
201.12738	4185.64502
207.117172	72.870934
209.095703	927.828918
211.100281	70.614204
211.111786	5342.783691
212.111832	131.651962
213.127594	10106.384766
214.122696	59.689396
223.108582	202.256073
223.150925	62.928528
224.118561	278.423981
225.119064	50.480106
225.127197	1396.914429
226.11763	266.2164
227.145874	68.752068
235.146927	57.041748
237.127777	266.6474
238.141724	57.080437
251.142899	222.087158
253.127899	47.618759
253.159042	24527.769531
271.169403	2264.08252
271.210327	48.902809
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432522
PEPMASS=195.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432522
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432522
SCANS=6000
29.002823	42.843864
29.01458	73.666481
31.990374	45.832539
40.724697	42.957455
41.039806	32.860043
41.564674	24.914248
42.011547	48.713322
43.018402	469.752289
43.052261	22.532984
44.98531	23.970119
45.004581	29.770443
45.022903	21.739668
45.034294	14150.773438
45.04044	92.544426
45.550934	17.851187
46.040329	41.899002
72.937233	57.309376
84.959549	96.241081
87.044083	54.687096
89.059921	5389.034668
89.06823	23.44277
105.070015	30.110312
107.048538	41.620785
108.081429	30.215073
116.908241	69.471748
116.996033	25.683418
117.931389	31.095358
118.921623	85.778603
118.963081	23.625591
120.970337	26.723486
128.961517	23.175148
130.909012	39.226643
130.925247	40.72942
130.984253	46.603863
132.904922	103.048851
132.95961	24.878937
133.084747	28.307096
133.087006	214.431107
134.920761	27.67812
134.994095	22.067511
135.042892	62.02832
135.08194	28.756594
135.090164	56.061947
135.992188	24.471502
136.929184	93.13443
136.933609	35.348515
137.000549	43.554962
140.95903	82.102547
160.909317	21.755516
162.926895	36.159801
165.069809	50.995312
178.911087	23.380629
179.116333	23.748442
194.09494	57.527195
194.136337	50.033573
195.10585	57.929634
195.114532	132.068619
196.100845	34.66925
562.026917	11.093945
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432523
PEPMASS=317.305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC[C@@H](COCCCCCCCCCCCCCCCC)O
INCHI=InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1
INCHIAUX=OOWQBDFWEXAXPB-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432523
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432523
SCANS=6001
22.543032	40.0
27.006542	42.0
28.924814	25.0
28.955069	27.0
29.199274	21.0
29.527012	23.0
32.573608	26.0
33.548229	21.0
35.114819	23.0
36.40752	26.0
36.84042	25.0
45.389938	31.0
45.475063	23.0
48.585136	26.0
57.033623	188.0
59.020435	23.0
66.012306	24.0
81.191277	23.0
83.202148	25.0
84.771858	21.0
92.57811	26.0
93.053398	155.0
95.534866	22.0
97.099693	95.0
99.117393	129.0
107.319023	22.0
109.099754	98.0
111.315315	26.0
120.083206	90.0
136.986313	29.0
139.070511	22.0
150.468506	25.0
153.641495	21.0
162.954559	25.0
176.864716	30.0
184.689865	21.0
201.612534	23.0
205.89537	25.0
217.404922	39.0
226.588058	21.0
235.034515	21.0
237.527878	24.0
245.131699	26.0
255.982422	22.0
276.247894	21.0
282.009125	24.0
289.783234	21.0
292.24234	21.0
296.686737	22.0
298.632446	28.0
298.649506	27.0
304.550751	24.0
306.187012	21.0
316.321136	77.0
317.304596	52.0
319.73465	21.0
323.892365	30.0
326.458008	22.0
331.136475	37.0
351.782074	55.0
352.03009	26.0
354.249512	24.0
359.148499	34.0
367.672638	29.0
368.624878	27.0
384.744019	31.0
396.883728	32.0
411.4505	23.0
416.583893	27.0
428.29068	27.0
437.495544	21.0
443.286835	31.0
463.982666	25.0
475.020355	28.0
481.714355	25.0
493.494446	27.0
504.42804	27.0
537.801147	22.0
641.782959	30.0
684.868347	23.0
698.254395	24.0
719.683594	23.0
724.440063	23.0
753.676086	23.0
911.872437	37.0
929.845886	23.0
934.472961	23.0
944.549805	22.0
949.283203	23.0
1001.781616	29.0
1022.385193	28.0
1037.813354	25.0
1103.006958	45.0
1186.766235	22.0
1217.406616	27.0
1230.682861	23.0
1231.797729	33.0
1247.848267	23.0
1261.394287	23.0
1264.12207	27.0
1275.802734	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432524
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H](CC1=CC[C@@]2([H])[C@]3([H])CC4)CC[C@]1(C)[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432524
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432524
SCANS=6003
116.069267	112.400475
133.101303	104.857712
213.163452	109.400475
288.291077	270.729797
290.273102	159.231735
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432526
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432526
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432526
SCANS=6005
41.039333	952.095215
42.034946	843.259155
44.05019	1443.645386
53.03904	2228.831543
55.054962	3085.511475
56.049812	738.808228
65.039185	1550.236938
67.04174	1341.005859
67.054657	6026.069824
68.049995	2538.943604
69.057854	909.764282
70.065582	2080.423096
77.039032	7870.814941
79.054604	33083.410156
80.049751	11667.910156
81.070175	52552.449219
82.0653	17860.837891
84.080849	2701.551758
91.054199	9149.537109
93.057274	2018.619873
93.070068	4985.766602
94.065071	8356.546875
95.085541	4351.53125
96.080681	8355.435547
101.038788	1340.080566
103.054741	1709.075562
105.070114	5268.449707
106.065125	4171.571289
107.073372	1137.016968
107.086029	3753.896484
108.081032	15084.654297
109.0886	1566.525024
109.102028	1576.94043
110.096657	14716.571289
115.054825	6253.265625
117.070412	1348.88623
118.065605	877.425415
119.085693	754.871033
120.080826	3187.764893
121.088646	1109.610107
122.096664	8439.90918
124.112083	5266.76123
127.054787	771.930359
128.0495	10678.141602
129.068741	786.605103
130.065353	68711.085938
132.081085	6524.308105
134.096817	16628.121094
136.112228	13635.28418
138.12796	4033.824463
142.065308	28534.744141
146.096451	1462.85022
148.1129	972.614502
154.065231	20965.15625
156.044434	3629.304932
156.080978	32202.865234
158.060059	5618.294434
159.067673	7290.483887
166.065582	6776.748047
166.12291	17744.837891
167.072876	15876.136719
168.080734	33650.496094
169.076309	7562.828613
170.059769	1587.746094
170.096756	3440.429199
171.091705	2532.381104
172.075516	10309.583984
174.092056	729.667419
180.080719	15178.839844
181.076431	4934.262207
182.096481	4424.194824
183.068207	1321.584106
183.091782	4468.181152
184.075668	8332.807617
186.091385	1134.64856
191.071991	873.714905
192.08107	3081.634766
193.088074	2894.528076
194.096375	7295.404785
195.091888	2148.005371
196.111862	8652.770508
198.090881	761.91571
199.086349	963.103882
204.081161	3125.070801
205.088089	2358.356201
206.096603	5763.548828
207.091293	1470.848022
207.103424	1422.718384
208.11232	4167.791016
209.106918	4005.294189
210.12738	1957.880493
212.105774	809.368958
214.121719	1117.626953
217.088516	1459.428589
218.096481	3582.836182
219.090897	1196.503784
219.103607	2447.268555
220.11171	3042.696777
221.107773	5042.851562
222.115234	4387.106445
222.127533	1942.863892
223.123001	10645.31543
224.105591	719.279297
224.143768	1749.057495
231.104477	771.64386
232.11174	2395.007568
233.118958	1508.719849
234.127884	14088.21582
236.143387	3222.371338
238.158676	1408.203613
246.127823	2631.599121
247.123001	1041.55896
248.143387	6410.778809
249.138489	2952.747803
250.159546	1471.623901
252.138153	4794.08252
260.143311	1005.917664
265.171082	865.72699
266.154816	2935.373047
267.185486	2672.752197
277.170471	135131.375
277.191254	3830.61792
295.180847	1401874.875
295.202271	73751.921875
295.259155	1363.181519
295.321014	940.193054
295.345337	1593.380737
295.46225	889.904297
295.580414	1244.830566
295.634949	3175.319336
295.647766	5021.44873
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432527
PEPMASS=475.34
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H46O5/c1-7-27(3,4)34-25(33)11-8-17(2)20-9-10-21-26-22(16-24(32)29(20,21)6)28(5)13-12-19(30)14-18(28)15-23(26)31/h7,17-23,26,30-31H,1,8-16H2,2-6H3/t17-,18+,19-,20-,21+,22+,23+,26+,28+,29-/m1/s1
INCHIAUX=RGRTYNRROMQBLJ-GSHNJGPQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432527
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432527
SCANS=6006
317.225159	51.547356
353.248352	116.703743
353.256073	67.050385
371.259552	97.40226
389.267731	37.687225
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432530
PEPMASS=683.442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C)c1ccnc2ccccc12
INCHI=InChI=1S/C43H58N2O5/c1-5-26-24-45-19-16-27(26)20-36(45)41(31-15-18-44-35-9-7-6-8-30(31)35)50-39(49)13-10-25(2)32-11-12-33-40-34(23-38(48)43(32,33)4)42(3)17-14-29(46)21-28(42)22-37(40)47/h5-9,15,18,25-29,32-34,36-37,40-41,46-47H,1,10-14,16-17,19-24H2,2-4H3/t25-,26+,27+,28+,29-,32-,33+,34+,36+,37+,40+,41+,42+,43-/m1/s1
INCHIAUX=NTOGRRKKVBJUCH-AFJVZAKTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432530
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432530
SCANS=6009
196.113632	33.893883
234.130554	24.916685
277.157532	69.249336
277.169678	657.420227
295.182373	149.321976
313.214478	21.863667
683.43988	5129.26709
683.480408	55.133862
684.461304	58.905312
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432531
PEPMASS=611.465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C39H62O5/c1-25(2)10-8-11-26(3)12-9-13-27(4)19-21-44-36(43)17-14-28(5)31-15-16-32-37-33(24-35(42)39(31,32)7)38(6)20-18-30(40)22-29(38)23-34(37)41/h10,12,19,28-34,37,40-41H,8-9,11,13-18,20-24H2,1-7H3/t28-,29+,30-,31-,32+,33+,34+,37+,38+,39-/m1/s1
INCHIAUX=CYLNDMDCZMSTBM-IVMGQNIQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432531
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432531
SCANS=6010
81.069908	48.236618
137.132568	59.941513
137.137009	68.823578
353.23703	39.741756
372.260834	69.578773
389.2677	196.414932
390.262848	65.038475
392.277496	39.052876
428.165558	36.131752
429.018494	57.97398
429.051392	35.734795
429.071991	29.612095
429.099701	41.004528
429.143799	24.761177
429.165222	60.560925
429.195007	49.799004
429.216888	171.323608
429.231537	397.347748
429.260345	113893.390625
429.286072	169.807968
429.501556	31.870325
429.833679	19.107325
430.051331	25.685347
430.243103	140.966049
430.289856	43.860325
430.480743	26.746761
430.553223	19.043831
430.79776	22.213551
430.87381	26.743841
431.233185	30.59267
447.26947	45.696934
632.169739	38.884117
632.336914	56.029659
632.398865	36.184624
632.414795	35.619057
632.427856	92.59816
632.680847	39.650547
632.972717	29.804876
633.098999	40.30526
633.132812	35.478634
633.17926	23.757013
633.248779	36.98328
633.261902	84.451027
633.29126	152.109924
633.334717	128.953949
633.353577	31.7066
633.359192	65.351768
633.365906	42.924915
633.374023	77.00547
633.392822	78.954613
633.406372	357.993195
633.448608	228874.3125
633.484497	22.010738
633.524414	27.541021
633.833801	92.272308
634.008667	51.449097
634.021301	56.847527
634.043884	60.49231
634.114807	222.089661
634.142883	1130.910278
634.304016	32.548725
634.349426	59.816364
634.365173	31.498421
634.380371	84.858574
634.417175	145.663483
634.485107	45.103306
634.500793	38.580593
634.664307	25.794014
634.686157	29.111967
634.709167	27.819054
634.915588	32.918568
634.960388	26.495245
635.394836	68.329918
635.922668	27.912943
636.138184	18.981195
636.236755	23.589626
636.451111	378.641052
637.051819	19.520634
637.090149	21.173868
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432534
PEPMASS=477.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C29H48O5/c1-16(2)18(4)34-26(33)10-7-17(3)21-8-9-22-27-23(15-25(32)29(21,22)6)28(5)12-11-20(30)13-19(28)14-24(27)31/h16-24,27,30-31H,7-15H2,1-6H3/t17-,18?,19+,20-,21-,22+,23+,24+,27+,28+,29-/m1/s1
INCHIAUX=NHHGGMFSLITSLS-YSGNHDPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432534
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432534
SCANS=6014
79.053696	295.900116
81.070305	300.918793
85.065025	675.175537
91.053795	620.342407
93.069695	973.873779
95.085953	1319.651978
99.043457	525.325012
101.060165	662.896851
105.06942	1190.401978
107.085114	1762.060791
109.100708	1844.699219
111.080101	378.091095
113.05938	1202.025391
117.069893	589.18158
119.085739	1513.071289
121.064507	294.979034
121.101326	929.325745
125.096451	353.966431
129.069275	810.430847
131.070129	494.290894
131.084732	1726.448975
133.100723	1620.657837
135.116104	1118.975098
139.074615	207.732941
141.069595	349.300751
143.084961	2226.570312
145.100769	3763.539551
147.11676	3710.52124
149.096863	406.152618
149.131836	1119.175293
151.110916	704.28418
153.091843	252.644287
155.084641	929.743164
157.100754	2941.893311
159.116302	3768.161621
161.096848	245.34082
161.132309	2305.599365
163.111435	1029.708618
163.148117	772.553955
165.090164	384.469757
165.127136	358.053741
169.101013	1065.323242
171.116104	1957.152222
173.132675	964.339478
175.073059	270.606934
175.112183	649.89624
175.148743	335.951691
177.090897	264.837585
177.127426	377.719757
179.105438	318.511902
181.101532	265.281555
183.116226	1129.908691
185.132141	2468.750977
187.11351	489.852753
187.147827	1293.849731
189.127777	968.088074
189.165955	208.652679
191.107361	1295.084717
191.141342	202.066818
193.121689	787.181152
195.115601	398.089325
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381.280518	325.937469
389.26828	12801.75
407.279602	318.253021
423.324738	7097.436035
441.335419	6477.833984
459.34613	814.5578
477.344177	210.436523
477.359314	1456.481323
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432536
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432536
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432536
SCANS=6016
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107.049095	43876.191406
111.043587	1928.792236
135.044052	18296.958984
153.054596	6921.727051
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432539
PEPMASS=479.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=JZKHEPSLZHTIHZ-BIAYHUNOSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432539
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432539
SCANS=6020
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255.170685	95.807312
257.153687	338.072754
259.168823	68.894386
261.162933	174.661804
263.178589	77.340401
265.196381	109.912804
267.172516	124.467674
269.150391	77.471664
271.166992	211.94014
271.171021	254.202225
279.17218	74.736549
285.18396	203.904449
291.205109	138.322983
291.211914	65.539703
293.183441	104.335663
293.222595	67.233025
295.203918	204.962814
295.207214	180.125
299.200073	134.38826
307.241821	3296.70459
311.233215	59.137695
317.226379	850.720642
325.252716	3247.429688
335.236786	2626.755859
343.263153	407.809753
353.24704	8241.272461
354.257294	108.658615
371.25824	2568.796631
389.267975	1925.696899
425.307343	365.37619
443.314392	596.665955
461.326019	8349.938477
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432542
PEPMASS=533.418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=MPNFMTNAHJWEND-QWZXEYBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432542
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432542
SCANS=6024
95.087654	62.123589
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145.100433	174.056778
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151.10907	48.500111
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175.110764	84.752159
183.114258	122.930283
185.130264	71.248283
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197.131393	383.386414
199.149414	290.982758
205.12149	73.747955
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213.127762	134.996902
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223.145782	171.751709
225.162323	217.469376
227.141861	350.384491
229.16095	57.2505
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233.150436	74.374748
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257.151855	257.006653
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293.188812	171.255814
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317.229095	153.586914
325.251099	1274.751831
335.234344	810.793945
343.265869	181.124695
353.246887	5690.740234
353.263763	95.193001
371.23999	87.626579
371.257904	2256.717773
389.268982	3025.972656
407.280548	508.199951
532.384888	202.064896
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432544
PEPMASS=505.387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
INCHI=InChI=1S/C31H52O5/c1-6-7-8-9-20(3)36-28(35)13-10-19(2)23-11-12-24-29-25(18-27(34)31(23,24)5)30(4)15-14-22(32)16-21(30)17-26(29)33/h19-26,29,32-33H,6-18H2,1-5H3/t19-,20?,21+,22-,23-,24+,25+,26+,29+,30+,31-/m1/s1
INCHIAUX=XUHIURXLCKAUEG-XJESKGDPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432544
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432544
SCANS=6026
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157.100876	4901.140625
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165.126678	805.468018
167.085159	464.744354
169.100586	2246.686035
171.116318	3799.391357
173.094818	670.559937
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469.366882	18204.652344
487.377441	1986.214111
505.387817	3528.728516
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432548
PEPMASS=545.418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-deccen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432548
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432548
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432551
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432559
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432561
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432561
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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389.269165	8486.863281
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432566
PEPMASS=555.33
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=WRPUEFKLANQRQY-CZXMMWNBSA-N
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SPECTRUMID=CCMSLIB00017432566
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SCANS=6052
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432567
PEPMASS=571.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
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INCHIAUX=CMMZAHHEKXASDV-XHBQJBRWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432567
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432567
SCANS=6053
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243.137772	1225.696289
244.151306	102.641029
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253.21022	93.0
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291.209991	119.480431
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293.190125	397.720001
293.226288	204.0
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335.235474	1795.095337
336.316254	90.0
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371.243073	172.0
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389.268799	3547.994629
411.195526	88.0
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570.346252	170.0
570.43811	81.0
571.206604	88.0
572.228088	84.0
572.361267	501.060394
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432568
PEPMASS=781.56
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](OC(=O)CC[C@@H](C)[C@H]5CC[C@H]6[C@@H]7[C@@H](O)C[C@@H]8C[C@H](O)CC[C@]8(C)[C@H]7CC(=O)[C@]56C)CC[C@]4(C)[C@H]3CC[C@]12C
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INCHIAUX=ZQKBGMPPEAVISR-HWFDIRRJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432568
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432568
SCANS=6054
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356.263	104.062065
357.277832	10476.768555
371.257904	16346.661133
375.289124	16778.160156
389.268524	17203.400391
393.299469	634.143921
407.278564	4282.794434
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505.352142	170.995911
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781.519897	335.57962
781.560974	60567.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432570
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=GKKUYSPFHPZFKX-VBQIQPTBSA-N
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SPECTRUMID=CCMSLIB00017432570
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432570
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371.258667	735.163574
389.267639	828.332275
407.280914	100.431854
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432572
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=NBGLXPRCQPIGIZ-FVMWLULASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432585
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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411.28952	3460.507568
429.298553	4792.660156
447.309845	4763.268066
465.320038	735.376282
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432587
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_tetraethylene glycol [M+H]+
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SPECTRUMID=CCMSLIB00017432587
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415.286438	591.846252
433.293457	1526.621704
451.302734	54.588772
452.24884	45.579647
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432588
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IEBDKKIXBKDUHV-MIODWPRXSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432588
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432588
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565.372559	1773.390137
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432592
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432592
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=RGGWHHMRWRXUAT-JNLIOHTOSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432594
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432594
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432613
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
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USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432613
SCANS=6112
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171.116379	2052.980469
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233.15155	284.810333
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237.163742	821.753601
239.142548	564.149048
239.179703	1166.767456
241.157944	1138.978516
241.195145	467.335419
243.137711	10494.019531
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245.153366	2467.960449
247.168411	416.784149
249.162811	281.472351
251.179337	953.04425
253.158371	1957.016357
253.195145	875.679199
255.172241	470.236267
255.210815	259.959381
257.153442	2742.609863
259.168274	1130.621704
261.145447	416.949097
261.163452	374.698242
263.181244	224.408401
265.193695	632.861023
267.173035	393.848267
267.211426	268.30188
269.189575	234.327927
271.16864	2271.740234
275.179932	426.773438
277.194855	1828.850098
279.173492	454.460815
279.208862	350.120575
281.188599	392.218353
281.224548	351.001129
285.183197	679.017334
291.209839	470.143494
293.190186	1749.537598
293.226257	1065.299927
295.204315	3129.988281
297.18454	936.920044
297.257416	380.284271
299.200348	489.632721
307.241791	26048.123047
309.220734	265.408691
311.196991	733.035217
313.215881	745.421387
317.226105	3314.065186
325.215698	267.932434
325.252502	21858.365234
335.236786	15244.475586
343.263336	3678.245117
353.224213	231.239029
353.247345	68630.554688
371.257721	22491.158203
389.268402	14820.056641
445.271942	876.043945
463.284363	973.899719
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432617
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C(OC)=CC(C=O)=C1)=C1OC
INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432617
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432617
SCANS=6118
37.008022	429.10498
37.01162	75.026443
39.02354	3904.329102
39.027534	163.123993
39.931221	38.751816
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52.024261	155.267075
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52.039764	52.234619
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55.018143	2891.368896
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69.03363	779.387207
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77.022942	25.75099
77.028473	96.215508
77.038574	83111.21875
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80.02565	6449.404297
81.033119	1210.125732
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92.025681	84.57283
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105.034142	301.587982
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107.012093	2591.24707
108.020485	1007.974365
108.022087	278.962219
109.027649	430.581512
109.065163	69.279655
110.036324	1653.138672
118.928673	71.212708
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119.087128	43.022625
120.952759	107.781143
121.026062	40.254749
121.028526	173.609558
121.039268	389.30191
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123.043877	17490.734375
124.041809	84.04174
124.051682	73.433601
125.023193	19544.681641
127.050888	31.639471
127.071907	60.801037
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137.023804	82.91674
138.029617	72.598
139.03746	377.43869
139.042419	110.458282
140.046539	26832.482422
140.892715	23.424454
146.959717	450.852478
154.061584	440.254974
164.97168	121.276321
166.049866	97.625206
167.073624	53.553505
174.966202	123.329109
181.049149	36.59277
182.05481	58.426739
182.129471	38.745396
183.066193	123.849846
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432619
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432619
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432619
SCANS=6121
41.038464	44.95496
41.040108	71.362938
43.019051	412.48819
43.021198	44.846737
51.023457	97.248306
53.039188	74.513626
55.018158	150.214767
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63.022854	89.923553
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85.06514	352.369843
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91.054085	4607.146484
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223.111862	153.822357
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225.126785	837.259216
227.144653	68.196846
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238.135742	233.112778
251.146347	115.522682
253.158569	16089.842773
271.168945	1948.85498
272.177155	57.529312
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432622
PEPMASS=221.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C
INCHI=InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
INCHIAUX=NLZUEZXRPGMBCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432622
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432622
SCANS=6124
34.072273	29.0
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487.340668	31.0
577.569885	39.0
581.412903	37.0
666.492798	30.0
799.48584	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432623
PEPMASS=195.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OCCOCCOCCOCCO
INCHI=InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2
INCHIAUX=UWHCKJMYHZGTIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432623
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432623
SCANS=6125
43.017941	198.973297
44.929131	55.686108
44.969391	19.677446
45.034115	6683.307129
45.037762	39.735275
45.066406	14.131607
53.015026	31.872528
56.965839	31.998766
77.038643	72.980225
78.984482	90.876892
79.053505	36.016529
84.957924	53.956509
84.959381	127.056877
88.956581	25.281929
89.059708	2864.342041
101.971985	34.89632
107.048225	255.074585
114.953186	50.28339
116.994057	34.04715
121.076965	37.754013
130.909225	43.134663
132.903381	48.037689
132.924973	27.046204
133.08519	108.170807
134.918213	46.253326
135.045212	150.246292
136.100037	81.515617
136.930771	82.393829
136.999405	86.20298
140.910583	56.421051
158.913605	44.478237
195.110886	142.129166
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432624
PEPMASS=370.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432624
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432624
SCANS=6126
67.054871	132.138626
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81.070641	624.005981
89.057411	91.26931
91.054512	412.376251
93.068756	574.455444
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103.053818	187.346542
105.06871	475.319763
107.085136	884.31488
109.100784	1095.876221
117.069839	267.343445
119.085312	646.581116
121.063805	826.189514
121.100937	761.395935
123.117432	385.793365
131.086487	412.546539
133.098984	490.041931
135.078995	117.750496
135.115906	630.479126
137.097443	115.784149
139.073502	86.487129
142.076996	83.699013
143.085236	384.091095
145.101074	872.819702
145.108109	93.37822
147.081436	119.819794
147.115311	249.869293
149.095154	112.487129
149.131668	1061.844482
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157.09671	274.390808
157.102127	359.544556
159.079865	168.231689
159.115768	580.47644
161.131607	786.375549
163.148178	1009.621948
165.090012	661.114441
165.128326	241.671295
169.099579	99.623756
171.113785	154.976181
173.131317	231.372284
175.111603	117.724754
175.147247	466.148865
175.151276	479.364471
177.129089	305.820007
177.162567	406.720276
182.107986	154.976227
182.115631	151.434769
183.105179	83.031677
185.09436	106.207916
185.132111	558.157654
188.11293	88.435638
191.141327	146.590103
193.121597	305.36438
195.116928	327.791473
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199.148224	764.495972
203.105728	79.295052
205.123489	227.091095
207.13736	270.966339
208.122055	88.217819
209.130676	172.32457
211.147491	778.510803
213.16243	296.871399
215.143967	114.289116
215.179749	374.750214
217.19429	199.522034
221.153061	515.926758
223.147934	337.821777
225.127289	206.772278
225.165359	368.639587
227.177658	83.748444
229.1577	197.341141
229.196274	249.998901
233.15065	223.401993
235.146545	134.162384
235.169174	259.33847
237.16391	106.346535
239.144745	108.679207
243.137054	968.72345
245.153397	468.922119
249.184143	369.471832
251.178329	168.615845
253.194885	267.6586
257.157501	238.590408
259.057068	3362.77002
261.182068	900.187134
265.159912	126.766342
269.186798	69.968323
271.169128	533.289124
275.183014	106.413864
275.200317	469.221802
277.212402	90.227722
289.216766	719.965515
297.257965	90.561493
299.206879	140.124435
307.242432	1659.632202
315.231537	237.303345
317.227814	242.51149
325.220398	82.388123
325.251892	895.835999
335.236084	725.435974
353.213867	134.481186
353.248505	3679.799072
353.2612	153.422958
370.265106	614.350159
371.182068	4132.15918
371.257477	3312.783691
371.276245	6604.790039
371.295044	2908.251221
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432625
PEPMASS=351.829
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432625
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432625
SCANS=6127
55.054302	90.552185
243.138062	272.144379
245.150787	84.586243
257.149872	52.028126
307.236481	137.256866
353.245972	520.236694
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432627
PEPMASS=407.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12k [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H](C[C@@](C[C@@H]([C@@]1([H])[C@]2([H])CC[C@@H]([C@]23C)[C@H](C)CCC(O)=O)O)4[H])CC[C@]4(C)[C@@]1([H])CC3=O
INCHI=InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1
INCHIAUX=MIHNUBCEFJLAGN-RAEYQWLJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432627
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432627
SCANS=6129
67.054512	1977.802856
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79.054375	2357.672363
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91.054192	5099.522461
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115.053215	1252.060791
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121.064056	938.979675
121.101006	8041.205566
123.080383	1018.236877
123.116844	2345.618652
125.096077	1596.471191
128.061462	1380.307739
129.069733	4162.750488
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133.100662	10834.579102
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139.075241	774.068359
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145.100571	18560.509766
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149.095856	1773.531494
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251.178528	2811.790771
253.15834	4164.255371
253.194397	3215.376953
255.174164	1533.091187
255.210831	877.014526
257.153809	5422.111328
257.190247	826.411499
259.168762	3462.990967
261.148315	864.482788
261.162811	1097.732056
263.179443	803.543457
265.194611	1470.905029
267.175201	1146.865479
269.188751	853.142578
271.168884	5978.401855
275.177612	1107.731934
277.194489	4230.02832
279.174377	1402.710815
281.189545	794.619263
285.185791	1762.114746
291.209564	968.820312
293.190033	3151.487305
293.226624	2653.091309
295.205414	6954.453125
297.185181	2061.931641
299.199951	2001.279907
307.242004	57192.683594
311.200745	2915.247803
313.215851	2316.741455
317.226349	7480.288574
325.252563	46300.832031
335.237244	37035.351562
343.262787	8594.957031
353.247681	145885.71875
353.270569	4450.311035
371.258026	51603.96875
389.268616	17166.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432629
PEPMASS=393.3
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=chenodeoxycholic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)CC2C1
INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
INCHIAUX=RUDATBOHQWOJDD-BYRKYSOESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432629
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432629
SCANS=6131
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321.25708	7157.155762
329.282623	753.915039
339.268311	34007.066406
357.278625	41686.359375
375.28891	11225.574219
393.299103	3910.75415
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432630
PEPMASS=289.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432634
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END IONS

BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=N/A
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427.317047	8839.344727
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432642
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432649
PEPMASS=670.562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432649
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432649
SCANS=6156
22.105591	30.0
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64.367783	30.0
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132.41716	46.0
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653.527649	42.0
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670.312012	58.0
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671.541321	74.0
671.562622	1489.912354
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672.573975	240.0
836.583069	30.0
840.729004	31.0
997.141357	31.0
1069.506836	31.0
1075.041016	29.0
1097.44458	32.0
1178.332642	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432650
PEPMASS=652.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432650
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432650
SCANS=6157
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163.103531	89.372597
165.118912	137.953033
173.1241	165.690262
183.106628	59.341164
185.121597	136.482422
187.135101	250.188232
189.116547	209.274582
197.122772	95.901993
199.137589	432.783844
201.11528	112.749069
201.151062	89.411797
203.135788	95.015717
209.122345	323.164368
211.139145	402.245026
211.146515	175.949142
213.153076	777.372498
215.168457	106.364647
223.137009	442.470764
225.152557	523.522888
225.247772	102.682327
227.1315	720.302429
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241.179428	131.555756
241.187302	227.713242
243.163773	601.831726
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265.181	80.18824
269.172119	113.524651
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277.187805	328.471436
279.201508	87.60099
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295.192749	264.04837
295.199036	420.79599
295.230103	234.317795
299.290955	94.956909
309.213257	110.333389
309.248108	329.944794
311.227966	104.666611
313.207886	63.035316
317.202545	42.32156
317.296082	231.502029
319.234192	4692.226562
337.244812	20063.363281
337.268341	118.678436
353.299438	427.961548
355.257355	4658.898926
355.281219	47.454884
373.269104	791.178589
411.286194	1112.617798
412.297424	50.22744
429.295746	678.331909
447.311188	180.466614
465.320129	61.866676
532.45697	31.41568
545.461121	152.556946
599.49939	80.399963
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653.524353	240.853851
653.555908	29198.896484
670.554688	38.90588
671.566528	25164.726562
724.609314	486.497528
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432652
PEPMASS=707.588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMXXOLCPGGBSFK-OAQYJZQWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432652
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432652
SCANS=6159
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265.181	80.18824
269.172119	113.524651
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283.197601	160.941193
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295.192749	264.04837
295.199036	420.79599
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299.290955	94.956909
309.213257	110.333389
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311.227966	104.666611
313.207886	63.035316
317.202545	42.32156
317.296082	231.502029
319.234192	4692.226562
337.244812	20063.363281
337.268341	118.678436
353.299438	427.961548
355.257355	4658.898926
355.281219	47.454884
373.269104	791.178589
411.286194	1112.617798
412.297424	50.22744
429.295746	678.331909
447.311188	180.466614
465.320129	61.866676
532.45697	31.41568
545.461121	152.556946
599.49939	80.399963
635.544189	1244.482056
653.524353	240.853851
653.555908	29198.896484
670.554688	38.90588
671.566528	25164.726562
724.609314	486.497528
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432655
PEPMASS=476.33
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-ethylphenol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BXUFFBFBPXMIFQ-IVLPRKQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432655
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432655
SCANS=6163
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297.17688	206.12999
299.18924	111.599991
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319.232605	2566.516113
325.205505	102.777428
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365.242432	425.540405
377.242188	145.626495
380.261139	56.221214
403.256165	248.769699
405.27655	422.067047
459.296173	86.88224
459.324127	15060.15918
477.33548	805.130676
478.321136	58.661221
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432656
PEPMASS=457.906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_2-ethylphenol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=BXUFFBFBPXMIFQ-IVLPRKQESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432656
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432656
SCANS=6164
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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SPECTRUMID=CCMSLIB00017432670
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480.368042	15286.674805
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432682
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COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432682
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BEGIN IONS
TITLE=CCMSLIB00017432683
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00017432683
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BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00017432688
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432691
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432694
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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END IONS

BEGIN IONS
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432701
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SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432703
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=XQVYCMYBNRTKCR-JJPMMENKSA-N
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SPECTRUMID=CCMSLIB00017432703
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432705
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432705
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432708
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432710
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=N/A
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565.337524	321.111359
565.371033	26086.716797
568.471985	32.374878
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432716
PEPMASS=563.954
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_bisphenol A [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=CBKMMRPESCCXFV-YMGZSGLZSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432716
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432716
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511.32782	230.696884
523.317322	75.464981
548.358276	57.876728
565.370178	32844.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432723
PEPMASS=476.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_3-hydroxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1cccc(C=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=IJTZDTZQTRRMSL-VHBSPYKFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432723
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SCANS=6242
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530.299072	85.0
530.35083	135.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432724
PEPMASS=457.868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=IJTZDTZQTRRMSL-VHBSPYKFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00017432724
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432724
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530.299072	85.0
530.35083	135.0
531.333252	300.673462
531.367554	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432727
PEPMASS=464.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_catechol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432727
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432727
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135.114105	199.300552
137.053146	88.780098
137.091248	163.997513
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142.07196	139.060165
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147.073486	91.974709
147.11026	1375.619873
149.089203	651.083008
149.124634	254.421097
151.066711	173.186523
151.103027	76.258766
155.079025	166.925247
157.093002	733.356567
159.108566	1373.77063
161.086273	155.66655
161.124725	1131.416626
163.102615	539.568359
163.141953	78.912361
165.047073	58.791668
169.09288	465.204834
171.107361	673.854736
173.088913	102.081818
173.122955	823.151489
175.103973	385.731201
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177.082184	201.709473
177.119186	298.225159
181.092819	235.764954
183.108292	577.564453
185.087631	116.000107
185.123474	953.122009
185.141129	68.05262
187.102829	223.985123
187.139053	594.333801
189.119095	521.791321
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191.133667	221.305939
193.075226	808.672913
195.108658	251.587067
197.122864	475.393463
199.138107	1116.397949
200.147675	61.199829
201.116241	72.73481
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203.133636	125.003616
209.12291	720.925659
211.137939	784.433838
213.117279	158.448776
213.153748	2519.171875
215.133865	459.290344
215.168167	448.521606
217.147461	120.580513
219.094193	58.519032
223.137177	430.232697
225.153473	654.317505
227.132202	1175.822021
227.168701	1033.364746
229.147751	599.53302
231.163727	450.348572
233.104584	190.519897
237.153305	445.073761
239.166733	502.615875
241.146362	362.181091
241.18338	751.623718
243.164017	263.669525
245.106079	61.583141
245.178604	82.76577
249.152618	123.715508
251.16745	205.918289
253.184921	279.046173
255.162796	447.302917
259.120392	298.827393
259.195618	60.880787
263.169617	239.32106
265.188751	133.148926
267.163544	90.510796
273.139313	245.621063
277.187195	130.600662
279.203278	87.325317
281.181122	151.055191
283.191956	110.900993
285.140442	260.982666
287.154266	122.664169
291.201904	74.692734
293.216736	306.766144
295.196716	288.097076
295.230896	356.050568
297.141632	102.816841
299.155029	531.418945
305.217499	60.666214
309.250427	271.237518
311.229034	98.244644
313.17041	132.94725
319.156433	105.827148
319.162842	175.678116
319.233582	2344.261475
327.186066	94.015244
337.173004	125.762131
337.24472	4775.37793
338.255371	157.988373
339.186493	537.922302
351.185089	209.091675
351.193359	90.52932
353.203217	581.322144
355.256744	478.445618
365.204651	220.066345
379.219543	71.232841
391.223999	102.921326
393.235138	293.304169
405.241302	94.823685
447.287354	13934.198242
465.298828	1210.198975
466.304504	70.703644
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432728
PEPMASS=445.869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a_catechol [M+H-3H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@H](CCC(=O)Oc1ccccc1O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
INCHI=InChI=1S/C30H44O6/c1-17(8-11-27(35)36-25-7-5-4-6-23(25)32)20-9-10-21-28-22(16-26(34)30(20,21)3)29(2)13-12-19(31)14-18(29)15-24(28)33/h4-7,17-22,24,26,28,31-34H,8-16H2,1-3H3/t17-,18+,19-,20-,21+,22+,24+,26+,28+,29+,30-/m1/s1
INCHIAUX=OICGMMPTRGKRHE-WSTRSDTGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432728
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432728
SCANS=6248
69.082306	89.384628
77.046539	149.439453
79.06179	389.746552
81.076714	729.370544
85.070091	143.348969
91.058113	1088.545166
93.036865	83.794472
93.072716	995.685059
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105.068924	96.63559
105.070068	1581.667603
107.084755	1781.468506
109.063698	158.323685
109.100098	810.926819
111.043411	1039.869629
115.051041	106.164314
117.067551	345.396606
119.08268	1827.423828
121.061897	77.909462
121.098145	1278.325928
121.101952	128.859833
123.039864	635.750977
123.077065	425.31485
123.113777	262.007904
125.091797	97.36702
128.058319	214.138184
129.066208	351.992401
131.080368	1286.786377
131.084305	77.500496
133.09581	2137.834473
135.076157	213.683334
135.111557	1067.303711
137.090759	269.246979
137.094864	93.570892
141.065063	114.930435
142.07135	237.826187
143.078918	785.41687
144.087418	102.431534
145.09465	1922.109497
146.104141	91.2388
147.074112	236.154846
147.110031	2313.505371
149.089371	760.988403
149.125443	637.664734
151.068085	172.936584
151.103195	193.007828
155.07814	214.122421
157.093628	1181.461792
159.07077	83.739349
159.108856	2341.763428
161.089066	253.719788
161.124664	1868.311646
163.10524	435.486267
163.140366	315.77005
169.093079	353.782776
171.108215	1133.303589
173.086151	141.72406
173.122833	948.191284
175.102173	766.559509
175.139221	709.79541
177.081451	206.849533
177.11792	264.479279
181.090576	151.758728
183.107635	412.236206
185.08902	102.296371
185.122955	1109.471436
187.098022	122.278687
187.104095	287.101776
187.138	583.522278
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189.154877	672.158691
191.132568	112.782753
193.075623	801.982605
195.105804	199.392075
197.121979	530.474487
199.138351	1160.164795
200.136795	87.740585
201.115768	149.168549
201.153427	910.261169
203.132721	301.862152
207.107071	102.167946
209.122513	807.318604
211.13736	1256.780518
213.114883	103.179039
213.153366	4527.177246
215.132217	316.063477
215.169556	782.479126
219.092285	207.219757
221.122574	93.874153
223.138382	496.565063
225.154312	655.100342
227.132416	945.479065
227.169327	1572.114746
229.149429	761.986389
233.108948	123.9608
235.139526	153.121399
237.152359	422.668243
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239.168488	551.648621
240.178131	101.177849
241.148849	527.783203
241.184418	1089.140381
243.163834	619.239075
249.155731	222.289597
251.168869	186.914474
253.185562	288.858795
254.194122	119.486862
255.159576	81.329231
255.166718	147.190842
259.122589	152.495422
263.167908	549.127319
265.18396	128.935425
267.20224	77.46125
269.179077	121.55825
271.120636	93.585106
273.135162	90.280731
277.184875	145.094589
281.179016	142.716339
283.196411	81.315605
285.137451	225.221085
291.201263	108.604721
293.214874	185.627625
295.197388	329.933777
295.232697	1432.737427
299.154236	1087.978149
301.173004	113.293861
309.212463	93.264236
309.216888	104.339424
309.249908	318.364471
313.1716	151.719131
319.159454	148.709183
319.233429	2392.640137
320.240234	165.757217
325.171539	149.680328
337.168884	180.703888
337.174988	91.226143
337.244232	4576.369629
339.186646	633.320557
351.189758	167.516083
353.202911	451.043152
365.202362	103.005539
391.224884	97.266937
393.234802	513.658264
405.232422	99.310982
405.236298	78.24691
429.270416	131.863464
429.280029	83.252655
447.2659	168.496689
447.287079	18597.064453
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432733
PEPMASS=271.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C=C1)=CC(CC[C@@]2([H])[C@]3([H])CC4)=C1[C@@]2([H])CC[C@]3(C)C4=O
INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432733
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432733
SCANS=6254
29.384638	34.0
31.238096	30.0
33.406498	21.0
37.108131	30.0
45.41243	31.0
56.030399	255.0
72.05072	31.0
79.610336	23.0
84.050438	114.0
84.087517	69.0
99.021027	60.0
112.543365	29.0
126.73732	21.0
127.046478	249.0
128.093658	25.0
142.1297	64.0
149.642288	32.0
160.245255	33.0
160.296463	26.0
170.047348	245.0
171.324966	28.0
175.839401	21.0
184.282928	27.0
186.963333	25.0
198.079559	1047.972046
211.13739	73.0
212.09761	21.0
217.265839	21.0
226.100769	110.0
226.108582	814.0
226.12117	31.0
229.125214	85.0
244.134415	42.0
246.593414	24.0
248.188797	27.0
270.11673	39.0
271.119293	133.0
271.171844	47.0
290.688965	33.0
365.28894	25.0
388.738647	27.0
393.02652	21.0
471.550049	25.0
515.524841	24.0
578.120239	22.0
610.281982	23.0
613.151855	25.0
716.081177	26.0
742.797485	22.0
800.589966	35.0
871.757812	31.0
930.878845	23.0
961.291809	20.0
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990.295532	27.0
991.133972	30.0
1022.99353	25.0
1048.218384	23.0
1052.010132	21.0
1102.850098	35.0
1108.433594	31.0
1126.675659	28.0
1143.544556	21.0
1196.434814	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432734
PEPMASS=221.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C(C(C)(C)C)C=C(C)C=C1C(C)(C)C
INCHI=InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
INCHIAUX=NLZUEZXRPGMBCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432734
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432734
SCANS=6255
23.865177	34.0
26.168867	22.0
30.174801	24.0
31.968016	27.0
32.71484	23.0
32.821995	26.0
36.525776	26.0
39.449772	25.0
40.119881	25.0
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55.071678	92.0
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78.888649	29.0
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91.061516	72.0
94.067841	118.0
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100.113609	76.0
107.061157	111.0
108.06572	407.281189
110.094414	89.0
117.783356	29.0
121.071846	367.0
121.074326	201.0
122.09285	85.0
124.299202	29.0
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130.144012	32.0
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135.084839	251.0
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139.113754	58.0
140.216721	27.0
146.087738	113.0
150.085602	62.0
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163.544327	26.0
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165.162064	67.0
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169.753128	22.0
175.682495	25.0
177.129211	72.0
179.142654	61.0
181.849396	30.0
183.854645	27.0
192.149719	58.0
193.16304	277.367645
218.765015	27.0
221.191238	652.348145
229.415131	46.0
232.74939	23.0
245.794632	23.0
246.843018	26.0
259.093994	30.0
309.768494	22.0
318.494965	37.0
359.668304	23.0
389.519287	23.0
451.521393	29.0
453.065857	26.0
469.640869	31.0
490.863068	23.0
509.344604	31.0
516.257874	24.0
575.79303	25.0
598.095093	25.0
653.177002	22.0
694.100464	23.0
702.660767	23.0
729.9328	24.0
733.811218	23.0
754.538635	50.0
784.994202	25.0
787.830261	29.0
795.982178	26.0
798.414185	25.0
801.360962	30.0
810.183228	29.0
827.297119	26.0
831.724426	43.0
860.323975	41.0
878.678772	23.0
938.066406	26.0
1001.523315	35.0
1026.275146	23.0
1045.36499	28.0
1054.434326	29.0
1058.985352	28.0
1144.81311	31.0
1154.232544	38.0
1268.148193	37.0
1296.509277	28.0
1299.825684	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432735
PEPMASS=229.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O
INCHI=InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
INCHIAUX=IISBACLAFKSPIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432735
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432735
SCANS=6256
23.01963	24.0
25.248238	23.0
41.13501	27.0
45.635231	22.0
50.639404	23.0
51.042896	58.0
53.020519	90.0
53.057854	64.0
55.035084	88.0
58.08242	83.0
61.327045	24.0
77.046173	485.738739
77.049881	104.261253
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83.09108	88.0
88.081818	21.0
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107.048882	3594.6875
107.060097	90.0
108.108856	26.0
111.054932	87.0
123.089035	2659.876465
129.096039	96.0
141.094208	94.0
155.068497	50.0
160.041748	39.0
168.111649	89.0
182.240707	27.0
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201.090698	64.0
201.101883	93.0
210.539963	23.0
215.070969	63.0
229.126709	28.0
268.605835	28.0
286.364807	24.0
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312.551514	33.0
342.733063	29.0
398.875549	25.0
400.670868	23.0
412.601044	29.0
451.990997	23.0
517.006775	22.0
561.13446	20.0
613.435303	21.0
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720.205933	32.0
794.134644	21.0
807.234009	38.0
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1020.168091	21.0
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1155.311646	24.0
1169.334229	22.0
1169.398315	22.0
1193.069092	21.0
1197.243774	23.0
1238.276855	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432737
PEPMASS=409.29
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3a, 7b, 12a [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@@H]1CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@@]([H])2C1
INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
INCHIAUX=BHQCQFFYRZLCQQ-UTLSPDKDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432737
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432737
SCANS=6258
105.069344	39.371391
133.095627	36.521801
145.09346	52.032112
147.106506	29.987917
185.122772	38.789486
194.106461	31.597294
199.13562	66.131424
207.128601	41.682117
261.173157	67.717682
337.244019	137.411133
355.152069	16.402174
355.254395	161.239456
356.259186	250.927277
373.266388	67.43544
374.278046	44.297661
409.287781	32.058914
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432739
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O[C@H]([C@@H]1C[C@H]2[C@H](C[N@@]1CC2)C=C)C3=CC=NC4=CC=CC=C34
INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19-/m0/s1
INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432739
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432739
SCANS=6260
39.052593	77.142426
41.066547	67.217285
43.044888	112.407433
45.021725	90.473595
45.058041	54.886574
55.036476	522.54895
55.072254	106.44014
57.051796	140.163559
57.087646	955.29303
57.09375	45.808861
67.064468	57.420403
67.066399	211.243576
69.045563	78.834557
69.081245	252.583694
71.058952	45.738983
73.038338	1707.674438
77.046799	144.494797
79.061249	172.069733
81.040993	65.95829
81.074738	114.572067
81.076927	193.690826
83.055618	623.270264
83.091766	806.164978
85.033951	3175.74585
91.059593	320.906097
93.072609	431.730469
95.05175	451.2453
95.087868	470.072021
97.062531	34.058983
97.066811	296.270264
97.103142	207.779694
99.0811	48.991592
101.024055	4032.200928
101.030144	78.98423
101.061363	56.935024
105.070244	866.872131
107.047974	76.101761
107.085999	106.257019
109.026962	137.956589
109.06427	232.311768
109.099869	271.54538
111.00544	35.17477
111.04435	70.030579
111.079659	71.771324
111.115204	69.729988
115.051765	60.218422
117.068687	139.296646
119.046745	218.178436
119.082878	624.210876
121.062355	82.547348
121.097878	707.418518
123.037704	103.497925
123.041603	213.572937
123.078377	145.36264
123.1138	85.587395
125.054565	88.373405
125.090195	39.499485
127.074852	50.901714
128.05397	60.528645
131.079575	80.002235
133.009033	66.656273
133.059799	66.324165
133.096222	1397.773438
135.076065	106.47435
135.113739	95.400864
137.048904	54.152096
137.05365	1386.819824
137.058319	136.552612
137.085434	40.09285
137.090775	390.891846
137.126877	138.562439
138.995758	53.293053
139.064926	38.139332
139.105698	2031.061768
142.071869	153.172928
145.056976	60.863384
145.095383	95.099655
146.066406	88.345634
147.037491	44.923786
147.109924	533.227966
149.090912	97.386787
149.124115	63.685089
151.030197	78.349495
151.068756	41.161934
151.105011	307.890961
153.120361	40.237919
157.045776	90.903351
157.094757	216.483078
160.075989	101.681374
160.081924	305.9039
161.087967	905.154236
161.123886	36.365627
163.065674	113.123528
165.04686	1738.004272
165.076492	45.439407
165.083984	132.56604
165.118866	332.318085
167.100098	51.373661
168.072845	45.917652
171.110611	29.890806
171.128815	207.129532
173.050964	63.602245
175.103012	2805.594971
177.123459	37.160763
177.154144	40.576275
179.061249	33.349186
179.097244	771.514832
179.131546	72.536125
181.0755	54.462631
183.055176	105.302895
185.088135	128.822586
188.074417	138.044754
189.116653	35.553955
191.097488	101.902382
193.112656	2635.927979
195.163986	83.559418
197.105942	113.877831
203.097977	753.002502
203.131897	31.612114
217.146332	50.109245
219.127319	51.983196
221.10733	4434.32959
231.162491	34.163513
235.16243	78.320015
239.117508	846.580933
249.173645	131.77742
249.18219	66.205284
277.160858	72.365715
277.169403	63.396286
277.20517	183.722092
295.171997	357.022308
295.181549	127.785416
295.19574	46.79427
295.214142	93.928444
295.220459	93.324036
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432741
PEPMASS=188.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=malonic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)CC(=O)O
INCHI=InChI=1S/C9H17NO3/c1-2-3-4-5-6-10-8(11)7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)
INCHIAUX=UEFGCPIHTYTTAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432741
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432741
SCANS=6263
31.988991	139.977676
39.022434	184.255524
41.038334	2016.903687
42.009739	167.734238
43.017784	3933.669189
43.026642	47.485077
43.05397	3490.051025
44.013245	3374.210938
46.064735	651.685669
53.014248	157.1604
54.008018	69.287308
57.032143	256.065277
57.034489	212.169861
58.028843	792.285095
58.064583	101.856346
59.011971	1078.964966
68.013222	183.628738
72.002434	37.395535
72.04422	14881.420898
86.059906	107.977676
86.096039	193.473923
88.076523	61.772385
88.111778	2068.365234
100.039223	1875.966797
101.023376	2200.411133
102.96817	79.802231
114.054665	5832.286133
114.091064	5231.536621
128.069351	901.448242
129.101242	416.846863
146.080521	2886.741943
188.125961	206.300369
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432742
PEPMASS=190.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432742
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432742
SCANS=6265
20.506411	28.0
30.998411	67.0
38.238808	23.0
41.56889	21.0
43.016434	86.0
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65.018005	94.0
71.028694	61.0
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89.037041	486.174896
89.039551	438.825104
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98.015343	169.0
98.069077	100.0
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103.05529	102.0
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116.147903	25.0
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118.912857	29.0
119.027245	1130.947754
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120.391418	34.0
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134.102783	50.0
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158.095337	75.0
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159.04068	22753.140625
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159.588806	27.0
160.241364	26.0
160.673813	34.0
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162.112793	74.0
165.029022	63.0
190.086853	97.0
199.848953	27.0
218.307526	34.0
223.968201	22.0
224.155777	41.0
241.303711	21.0
255.350586	23.0
261.381989	22.0
301.615326	21.0
305.997284	21.0
318.960907	21.0
437.450409	35.0
453.580719	23.0
475.294678	27.0
484.217499	22.0
499.485687	28.0
515.427673	34.0
516.514587	22.0
588.868896	21.0
707.117432	25.0
730.973511	41.0
795.787048	22.0
868.673828	22.0
877.986877	23.0
949.723694	25.0
996.827026	23.0
1123.137451	23.0
1149.578369	25.0
1251.867554	33.0
1259.814941	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432743
PEPMASS=136.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432743
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432743
SCANS=6266
24.130383	21.0
27.859695	55.0
29.621996	25.0
30.152229	25.0
36.68145	25.0
37.007256	76.0
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65.03727	1174.383057
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77.038399	3284.376953
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91.05455	6459.333984
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103.053009	1564.141724
103.602882	38.0
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104.065994	187.723282
104.414902	92.0
104.665077	35.0
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119.084763	3990.702393
120.056053	30.0
120.086327	57.0
120.089569	86.0
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127.250381	35.0
135.103256	112.0
136.108795	466.364044
136.112137	737.635925
158.866684	21.0
163.114319	29.0
172.231934	30.0
173.142151	26.0
174.194077	31.0
182.864227	33.0
205.477264	21.0
210.726562	21.0
213.562027	38.0
226.23317	25.0
242.032303	24.0
293.478333	22.0
431.986755	23.0
457.396179	24.0
463.308594	29.0
476.110229	20.0
498.670166	28.0
511.040009	23.0
554.112976	21.0
607.733948	22.0
612.479004	29.0
615.216919	23.0
624.362	25.0
711.416382	21.0
724.590576	29.0
742.634399	22.0
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747.90564	31.0
897.652283	23.0
923.385742	22.0
943.23407	22.0
1012.1651	26.0
1056.084106	21.0
1072.855103	23.0
1073.61792	37.0
1167.811523	21.0
1207.822876	25.0
1265.568237	27.0
1285.516113	24.0
1290.916382	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432744
PEPMASS=171.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(Br)C=C1
INCHI=InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=WDFQBORIUYODSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432744
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432744
SCANS=6267
37.007256	56.0
39.024387	85.0
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160.262604	28.0
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171.09819	53.0
171.974487	2074.108643
172.108948	118.0
172.982498	33.0
173.58905	28.0
183.954605	37.0
217.622879	23.0
225.699203	25.0
232.216003	27.0
238.286057	26.0
253.619156	22.0
274.047882	35.0
283.161682	23.0
298.80307	29.0
302.179352	32.0
346.15155	28.0
397.886261	42.0
440.557434	23.0
470.144226	33.0
470.276886	29.0
496.249573	25.0
562.971375	29.0
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586.087646	29.0
591.692749	31.0
719.722473	31.0
726.857849	23.0
737.413879	26.0
747.322937	32.0
759.653931	24.0
824.672913	26.0
829.982544	29.0
847.319885	25.0
864.07373	25.0
912.081543	31.0
1002.414001	25.0
1028.708496	39.0
1031.260742	25.0
1061.471191	25.0
1104.546265	23.0
1136.429199	25.0
1204.427124	23.0
1235.156982	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432745
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432745
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432745
SCANS=6268
39.023281	186.024658
42.033924	281.401733
51.022816	190.149933
62.903294	22.851156
63.021923	129.179382
65.020546	60.037376
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66.033882	452.112122
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92.049629	29210.857422
92.056061	71.793846
92.061203	303.433136
93.044632	337.364349
93.070389	595.513672
94.064659	161.733047
95.037376	19.043053
103.053345	891.231628
104.049072	810.707825
105.057335	2469.513672
105.066101	75.43454
106.066277	68.764236
108.043678	335.001923
108.080513	139.519333
116.048119	140.055038
118.050644	175.910248
118.064362	619.084595
119.058823	728.257568
119.063141	316.363861
120.080147	7436.08252
121.076004	146.095352
121.08773	486.169464
126.054619	684.244385
132.064835	102.771797
133.074982	1685.295044
134.070923	49.021439
136.094879	63.467735
136.099976	75.641388
148.087112	152.232178
169.061188	332.179199
196.098419	68.213547
197.092224	1108.633667
207.031647	29.861544
212.128708	190.551315
226.120956	99.19268
240.137299	170.334595
241.146042	3119.287842
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432746
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432746
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432746
SCANS=6269
27.023642	21.158924
29.014364	41.750885
30.034037	25.474342
31.988928	56.166359
31.99037	44.79948
37.007092	71.319031
38.002846	32.857502
39.022831	365.388458
41.038052	245.70314
41.042686	24.235207
43.053585	44.56599
53.001556	18.970493
53.997108	40.16069
58.064938	154.846848
74.096939	139.245529
102.126717	179.657623
102.13089	28.061214
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432747
PEPMASS=159.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-alanine_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CCN
INCHI=InChI=1S/C8H18N2O/c1-7(2)4-6-10-8(11)3-5-9/h7H,3-6,9H2,1-2H3,(H,10,11)
INCHIAUX=UQDCHCVJKZQGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432747
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432747
SCANS=6270
20.520029	22.0
25.669577	31.0
28.726492	24.0
30.622524	115.0
31.988932	257.0
32.289188	33.0
37.313271	29.0
39.023273	181.0
39.025501	54.0
41.002014	73.0
41.038376	200.295456
43.029938	92.0
43.054546	451.0
44.012936	1442.0
46.065125	569.0
51.420036	25.0
54.976097	69.0
55.01561	95.0
56.941578	181.0
58.063877	80.0
62.9856	69.0
70.957397	88.0
71.655609	23.0
71.928986	77.0
71.963303	308.0
72.045067	214.952179
72.079857	244.0
72.083885	94.0
72.093102	31.0
75.066223	30.0
78.984352	81.0
80.981239	52.0
86.096703	72.0
88.109688	593.47644
88.112373	761.52356
101.036201	73.0
109.797676	30.0
112.991348	82.0
113.961433	78.0
114.089966	85.0
117.102562	67.0
122.948921	114.0
126.125458	56.0
127.742859	21.0
135.022034	25.0
140.946259	86.0
142.605469	20.0
145.286758	29.0
150.028534	21.0
151.109726	23.0
158.972061	98.0
159.092514	252.058258
188.416794	23.0
194.584335	42.0
194.890015	33.0
196.54512	29.0
272.976227	37.0
281.082245	23.0
353.836456	39.0
396.650482	40.0
396.931519	21.0
477.590942	22.0
545.881958	26.0
613.512085	29.0
893.552124	22.0
939.884277	22.0
962.036804	25.0
974.230469	25.0
1037.813232	22.0
1067.026367	36.0
1222.527832	26.0
1225.42749	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432748
PEPMASS=173.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-alanine_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)CCN
INCHI=InChI=1S/C9H20N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h2-8,10H2,1H3,(H,11,12)
INCHIAUX=UACGJEHZBNBSFM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432748
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432748
SCANS=6272
29.014048	199.331238
30.034376	293.769928
39.02293	415.533661
39.027954	79.142509
41.038422	1042.010742
41.045303	85.87999
42.033443	759.329773
43.053242	60.067505
44.012959	1427.879761
46.064812	389.859924
56.012466	1582.173828
56.048935	536.989319
58.052597	66.27874
58.064857	10339.00293
59.064724	72.601257
71.073448	801.460815
72.044533	609.62146
78.983986	687.524231
84.04422	601.295715
84.080696	3345.493164
84.095215	65.819992
86.060593	231.767487
86.096336	13475.578125
87.103851	103.977501
91.053894	91.767487
100.07457	105.826271
101.069939	1042.35791
103.122643	1098.308594
117.056114	67.541252
120.938972	356.942444
120.950127	90.758766
129.089417	119.263733
129.100845	50340.707031
130.098343	256.174957
130.108719	173.189011
132.077988	72.316238
138.949203	1780.799316
156.961319	427.311218
174.159042	142.009674
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432749
PEPMASS=209.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-alanine_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CCN)cc1
INCHI=InChI=1S/C11H16N2O2/c1-15-10-4-2-9(3-5-10)8-13-11(14)6-7-12/h2-5H,6-8,12H2,1H3,(H,13,14)
INCHIAUX=SWNZTRLIBXKDAZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432749
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432749
SCANS=6274
21.954905	26.361465
31.990856	26.877209
33.033371	22.082279
39.022465	138.33049
41.039257	103.304092
42.03323	69.526062
43.027985	117.344315
45.033173	477.887573
50.015068	52.058918
51.022106	90.383934
51.0242	77.840591
52.030254	71.834587
53.037601	120.317947
54.03368	55.466522
55.017342	308.19516
55.041626	47.474663
55.053917	42.907372
59.012424	4706.739258
59.017815	43.312534
59.022453	37.519375
59.04882	375.141937
65.037712	190.087021
66.047989	43.471695
67.04023	89.205696
67.053726	188.355423
68.049011	185.05426
69.057007	75.066444
70.064491	273.774658
77.039726	66.455795
78.033585	543.46936
79.027863	27.530651
79.040871	4508.285645
79.04686	31.59277
79.053429	50.173187
80.041451	107.148834
80.063972	35.878098
82.063843	244.785217
87.043732	8649.101562
87.053322	31.113968
92.049904	694.250488
93.044601	71.66713
94.058937	54.139385
94.064728	1973.748657
94.130959	27.548935
95.061813	49.038223
96.078201	22.357868
104.049355	103.489372
105.041985	58.239372
105.045723	81.895714
105.055954	155.807892
106.051361	138.135315
106.056671	49.512585
106.06369	159.369186
107.05925	12752.048828
107.070702	145.991928
107.074425	34.681622
108.060333	65.629311
108.073013	61.846649
108.07782	27.387383
108.080017	462.228333
109.07312	56.234203
109.083038	81.326813
109.087219	758.178894
119.058685	198.529449
120.066727	197.786072
121.062332	64.180664
121.074486	17290.537109
121.085258	41.297588
121.119713	23.948635
122.077026	201.001389
122.099243	34.638786
123.078575	118.007385
123.09008	43421.316406
123.102478	33.439644
124.087593	137.526855
124.097816	23.244341
133.071487	79.530891
133.075272	429.060883
134.077835	43.604992
134.082001	85.604111
135.085922	32.940582
135.090256	2004.822144
135.092453	129.053131
135.118332	29.673084
136.086258	39.639175
136.091217	113.95401
136.097839	7609.734375
136.108276	83.774223
136.119202	26.240736
137.094803	41.19899
137.099426	114.291595
149.105499	1566.37793
149.110764	75.550354
161.067322	29.003969
165.077927	318.66095
166.085251	322.025055
177.101517	655.487732
178.098694	40.342628
181.096207	102.487862
192.103043	54.183205
193.096436	1612.37146
193.108536	37.787865
193.118454	50.557549
194.097229	87.384369
197.06813	63.381516
209.056168	61.997311
209.075409	41.270454
209.093643	33.830791
209.11142	190.866379
209.11676	89.669029
209.12915	111751.773438
209.14653	1412.025146
209.483795	28.559198
209.511978	209.552948
209.528992	418.768677
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432750
PEPMASS=136.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432750
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432750
SCANS=6275
21.359341	23.0
31.897352	56.0
33.415703	35.0
36.421822	21.0
37.007122	71.0
37.008923	92.0
37.783657	22.0
39.02314	264.0
41.038666	62.0
48.060806	25.0
48.135395	117.0
50.014011	79.0
50.018894	78.0
51.022678	476.338531
51.77441	29.0
53.037964	171.0
53.042267	85.0
55.934723	147.0
62.016006	95.0
62.019115	65.0
65.03756	815.0
65.040703	174.0
67.054672	142.0
70.7174	26.0
72.937515	67.0
75.022636	77.0
76.031036	67.0
77.021057	32.0
77.038277	2802.556396
77.045494	138.0
78.039276	120.0
78.045784	1105.0
89.039536	297.788605
90.903969	68.0
91.05423	6311.833984
91.06395	58.0
91.067711	29.0
91.109138	25.0
91.363579	37.0
91.422058	32.0
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93.069016	540.0
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96.780006	21.0
96.800392	30.0
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102.045753	183.0
103.053841	1937.923096
103.800903	39.0
104.067451	87.0
106.064529	2205.299072
115.048882	134.0
115.052452	616.539429
117.067238	1060.0
117.071602	80.0
118.90638	50.0
119.084206	3999.73291
119.091499	76.0
120.079758	943.072876
120.085335	203.0
121.086929	2821.874512
121.543854	38.0
121.783279	40.0
122.081795	77.0
131.985031	26.0
134.096115	91.0
135.055298	94.0
136.111176	862.0
136.477417	23.0
161.298218	23.0
182.45253	24.0
206.836899	25.0
248.631561	33.0
251.774887	52.0
262.879242	25.0
355.311615	28.0
359.018555	26.0
375.341187	23.0
419.557861	23.0
420.455627	21.0
422.795593	21.0
443.68161	23.0
597.770569	32.0
677.006531	21.0
805.356628	29.0
814.527588	43.0
823.249268	23.0
840.125427	23.0
863.168457	21.0
882.951477	32.0
928.341003	21.0
1005.057373	29.0
1006.462341	30.0
1030.182983	29.0
1036.926636	31.0
1058.9104	21.0
1106.938232	27.0
1109.671143	24.0
1138.276611	21.0
1203.278564	20.0
1236.858765	27.0
1280.066162	35.0
1284.627563	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432751
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432751
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432751
SCANS=6276
34.957687	56.0
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119.058807	840.910461
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120.050964	192.75264
120.064682	94.0
120.079178	5145.90332
120.089554	78.0
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121.087341	1006.43866
122.080711	110.0
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125.488014	39.0
129.069992	105.0
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133.0737	2324.279541
134.082306	1115.862427
135.11377	50.0
136.70459	29.0
146.361496	29.0
147.095337	69.0
148.084686	160.0
156.091522	78.0
168.078598	86.0
182.099503	62.0
187.145798	44.0
195.113235	60.0
196.142776	64.0
197.100967	156.0
197.107147	79.0
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200.120514	81.0
207.028519	39.0
207.03421	112.0
211.123825	96.675674
212.130325	162.0
213.117874	94.0
226.120361	96.0
226.130737	94.0
240.132751	50.0
240.13887	127.0
241.146286	3430.570557
241.162888	37.0
242.241302	91.0
516.258057	31.0
713.660278	31.0
797.780762	29.0
830.009338	39.0
1035.710205	31.0
1267.537109	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432752
PEPMASS=315.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-alanine_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C12H12F6N2O/c13-11(14,15)8-3-7(6-20-10(21)1-2-19)4-9(5-8)12(16,17)18/h3-5H,1-2,6,19H2,(H,20,21)
INCHIAUX=AHRGFYRPEHUTDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432752
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432752
SCANS=6277
33.732437	21.0
43.613125	21.0
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61.237564	21.0
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70.621185	22.0
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107.082268	60.0
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121.063545	33.0
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163.111572	99.0
164.707047	25.0
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180.078598	69.0
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207.032639	2005.542847
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223.0681	251.676926
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237.092041	88.0
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484.693817	21.0
514.358826	31.0
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590.215027	30.0
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684.730347	27.0
711.471558	22.0
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862.910461	25.0
925.56543	26.0
1013.819092	24.0
1055.644409	23.0
1099.999756	22.0
1272.153564	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432754
PEPMASS=166.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=beta-alanine_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC(=O)Nc1ccncc1
INCHI=InChI=1S/C8H11N3O/c9-4-1-8(12)11-7-2-5-10-6-3-7/h2-3,5-6H,1,4,9H2,(H,10,11,12)
INCHIAUX=CITPGORMHNCNJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432754
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432754
SCANS=6279
53.679417	21.0
59.768631	31.0
63.679737	23.0
81.701157	23.0
83.702087	26.0
92.852966	25.0
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111.091698	85.0
114.786575	31.0
120.890991	21.0
172.313583	23.0
207.464615	27.0
215.139297	37.0
227.352066	22.0
227.374374	21.0
236.270813	23.0
237.671249	25.0
272.958313	25.0
281.861969	22.0
283.645538	23.0
284.578552	22.0
291.462402	23.0
294.094452	23.0
310.016968	21.0
321.470398	21.0
328.963104	27.0
367.363342	31.0
372.97467	23.0
399.465454	22.0
423.000519	21.0
437.093292	23.0
437.908447	26.0
463.576538	23.0
521.16803	26.0
539.989685	22.0
567.091736	25.0
607.395691	44.0
797.978699	36.0
810.924377	22.0
837.40509	27.0
849.36792	25.0
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1042.535522	25.0
1061.165527	22.0
1075.128052	25.0
1113.585815	23.0
1186.325317	32.0
1187.77002	31.0
1215.796387	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432755
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432755
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432755
SCANS=6280
29.01412	77.92572
30.034311	22.636129
31.98921	71.48555
38.002445	50.430927
38.014576	51.780628
39.022831	327.676025
41.001785	29.78425
41.013733	18.032825
41.038677	183.300507
43.054855	28.336708
44.04916	74.466766
53.996769	29.021372
58.064384	100.234772
72.080193	87.25399
74.095383	136.637558
74.099136	24.884789
102.126785	274.644958
102.130836	21.171568
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432756
PEPMASS=303.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCCCCN
INCHI=InChI=1S/C15H21F3N2O/c1-20(14(21)5-3-2-4-10-19)11-12-6-8-13(9-7-12)15(16,17)18/h6-9H,2-5,10-11,19H2,1H3
INCHIAUX=UEEFEHRFUMKSOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432756
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432756
SCANS=6282
23.132401	51.0
36.372749	99.0
41.039631	94.0
42.033535	58.0
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57.068527	86.0
67.053337	81.0
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89.038704	136.0
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96.080833	353.16922
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106.675529	94.0
107.083527	79.0
109.04364	1545.0
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112.186531	97.0
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124.075279	83.0
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159.040146	21143.15625
161.129089	97.0
163.110291	80.0
166.083832	43.0
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170.053009	96.0
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175.997147	44.0
183.060608	109.0
184.131516	111.0
189.884888	69.0
190.082993	5829.435547
190.109299	78.0
190.944168	73.0
192.108978	125.0
198.044418	68.0
203.105759	76.0
204.136414	86.0
204.945007	75.0
205.944	290.0
207.137482	107.0
209.157501	44.0
213.03392	53.0
221.134094	66.0
223.103149	62.0
225.152008	45.0
233.091431	65.0
233.953918	83.0
235.992767	79.0
239.131699	59.0
243.14653	117.0
244.128677	50.0
245.968277	80.0
246.972061	95.0
250.982651	42.0
251.037369	88.0
251.129608	96.0
253.257507	82.0
263.154816	93.0
267.009277	142.0
267.138275	75.0
268.983154	43.0
269.012268	86.0
270.136566	77.0
275.123444	94.0
285.925934	69.0
286.112823	42.0
286.143494	11382.65332
286.161255	71.0
286.216339	75.0
287.305725	42.0
302.194519	58.0
303.169342	900.13385
303.174255	773.26709
473.358063	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432757
PEPMASS=136.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432757
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432757
SCANS=6283
22.938711	22.0
25.646418	32.0
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119.084366	2805.505127
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120.07962	628.842346
121.087769	2095.241455
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136.109238	933.268066
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143.573425	21.0
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186.043045	23.0
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223.141464	22.0
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241.530167	27.0
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285.745758	25.0
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303.99472	21.0
320.822418	24.0
347.468842	21.0
351.643402	22.0
366.177704	28.0
385.32663	23.0
428.729095	26.0
561.535034	26.0
600.584412	33.0
630.892334	39.0
676.436401	39.0
715.696228	22.0
735.360229	21.0
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846.776733	23.0
854.137024	40.0
854.696533	25.0
860.643188	21.0
861.505981	27.0
862.392395	21.0
870.815491	23.0
902.120056	30.0
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991.620972	25.0
1048.945312	25.0
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1188.153931	22.0
1205.229858	27.0
1215.840698	21.0
1235.567871	32.0
1298.661987	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432758
PEPMASS=122.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432758
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432758
SCANS=6284
42.033386	400.883362
50.015236	124.256447
52.031208	473.797821
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78.033073	424.433929
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79.047394	139.574951
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107.059799	10443.400391
107.06636	146.457947
107.592613	35.472523
108.057449	156.336823
122.095184	72.197754
123.090401	6627.405762
123.106789	61.223553
124.086403	780.628052
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432759
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432759
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432759
SCANS=6285
39.022964	322.496735
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65.038544	8935.665039
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78.04583	350.797272
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80.049118	339.409271
80.051361	196.863815
81.069351	75.773285
90.032524	247.102615
91.054955	1853.553711
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92.049957	39413.089844
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103.053314	525.088013
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105.044189	222.949646
105.049881	99.738556
105.056625	3794.89917
106.062836	422.513855
108.044533	369.968964
108.081009	365.392181
117.056641	35.604694
118.052567	78.848175
118.063934	707.649902
119.059067	1281.844604
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120.054268	1524.10144
120.0644	103.040604
120.072289	223.072998
120.079613	9051.325195
121.087646	539.226868
133.074463	3335.58667
135.08432	63.710342
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148.08786	144.91243
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167.070816	82.817688
198.114822	78.978233
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212.130386	229.400024
240.135422	50.913383
240.141541	51.737438
241.12558	57.970936
241.147217	4598.019043
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432760
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432760
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432760
SCANS=6286
39.022465	319.713348
41.038837	228.177628
44.046337	88.326241
72.080849	56.626057
74.096436	69.207703
605.922302	21.459606
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432761
PEPMASS=290.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C16H23N3O2/c17-8-3-1-2-4-16(21)18-9-7-12-11-19-15-6-5-13(20)10-14(12)15/h5-6,10-11,19-20H,1-4,7-9,17H2,(H,18,21)
INCHIAUX=KPFYBHTYMMAPCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432761
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432761
SCANS=6287
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86.096054	9398.0
86.178421	50.0
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91.054596	1812.637451
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93.059555	119.0
93.310982	30.0
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106.043648	109.0
106.06295	156.0
109.087791	72.0
114.089149	66.0
118.063339	752.594177
121.051193	190.0
124.860115	21.0
129.100449	109.0
129.118393	28.0
141.0625	133.0858
146.001312	29.0
146.058701	1402.0
146.065704	101.0
146.095459	939.788147
166.08287	126.293106
166.084518	98.0
166.091446	54.0
167.089569	547.845276
168.13739	162.0
174.086929	139.0
175.289688	27.0
190.08345	517.171143
204.79953	30.0
215.166336	77.0
217.097427	665.823547
245.128754	1317.539062
245.669678	21.0
246.128296	67.0
255.711411	35.0
271.141327	34.0
290.147491	100.0
290.190796	1041.348022
290.206329	65.0
302.113892	31.0
311.513702	32.0
326.438446	25.0
330.958832	21.0
346.369873	24.0
470.66571	23.0
484.809937	28.0
485.148895	35.0
499.805206	23.0
503.812256	22.0
512.077515	26.0
519.991455	34.0
573.751526	24.0
578.511719	31.0
657.934082	23.0
700.873047	32.0
733.630066	29.0
736.95575	21.0
748.032776	22.0
763.376709	22.0
776.96106	21.0
806.628601	27.0
812.29071	24.0
831.605225	44.0
859.216797	21.0
867.264099	31.0
984.246338	24.0
998.72998	23.0
1165.331909	27.0
1189.171021	21.0
1215.506958	27.0
1252.34436	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432762
PEPMASS=357.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C15H18F6N2O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)9-23-13(24)4-2-1-3-5-22/h6-8H,1-5,9,22H2,(H,23,24)
INCHIAUX=AVWQQTANERRZKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432762
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432762
SCANS=6288
39.023129	218.0
43.017975	87.0
44.013153	111.0
57.070766	78.0
65.020813	88.0
67.041222	97.0
67.053528	229.0
68.048897	277.0
69.070091	354.0
69.072861	88.0
69.076141	104.0
71.084831	487.0
73.046532	75.0
77.027374	104.0
77.037636	506.331696
77.040215	119.66832
79.053917	1946.689819
80.05098	89.0
80.973495	109.0
84.083702	75.0
86.096115	293.091492
95.046829	119.0
96.080093	2006.22522
97.064644	1396.575073
98.98365	1096.396118
113.018867	77.0
114.090103	10163.946289
115.039101	131.0
115.083	67.0
115.102051	91.0
129.092621	122.0
129.100693	260.0
132.097626	90.0
137.017578	73.0
138.025391	65.0
139.095062	58.0
144.927933	55.0
146.114166	139.0
146.119385	55.0
158.028015	71.0
158.032974	69.0
159.120163	71.0
170.153397	78.0
177.030518	421.0
184.031128	61.0
187.017715	136.0
198.113861	79.0
199.169373	104.0
202.352753	73.0
207.024017	228.0
209.034958	92.0
209.040787	135.0
209.165558	405.0
212.925934	58.0
224.048874	64.0
226.189606	78.0
226.78804	60.0
227.013947	60.0
227.030014	17960.939453
227.152237	92.0
227.176025	75.0
228.043274	105.0
228.137772	77.0
228.162659	236.781509
241.045868	101.0
241.190186	150.276657
242.17749	231.0
244.052124	82.333336
244.165695	69.0
244.18573	94.0
245.062302	65.0
255.061798	82.0
255.082275	59.0
255.204147	152.0
259.201721	116.876343
266.893219	78.0
266.999603	97.0
272.239166	65.0
277.100739	118.0
295.920563	64.0
297.933624	115.0
298.105621	172.0
310.109985	58.0
317.137695	94.0
322.241394	71.0
322.251923	287.423309
323.26239	56.0
339.122192	153.0
339.129242	250.0
339.139893	249.0
339.281799	83.0
340.092834	63.0
340.103302	192.0
340.116608	17275.285156
340.264343	244.0
340.276978	69.730766
340.29483	67.0
341.249237	136.0
355.266174	61.0
357.118988	75.0
357.144073	4796.952637
357.158142	71.0
357.43045	71.0
358.136414	153.0
372.286285	79.0
385.309265	72.0
428.377838	56.0
435.329102	63.0
436.335693	70.0
436.346008	58.0
452.365234	88.0
471.353119	87.0
472.366852	86.0
566.422363	114.0
569.434875	82.0
585.442993	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432763
PEPMASS=221.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC(=O)NCc1ccccc1
INCHI=InChI=1S/C13H20N2O/c14-10-6-2-5-9-13(16)15-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11,14H2,(H,15,16)
INCHIAUX=DOZFDYKQFCTNKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432763
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432763
SCANS=6289
21.078325	21.0
24.679827	25.0
27.762005	24.0
28.949898	33.0
30.427696	26.0
30.95628	21.0
51.617229	23.0
58.620369	41.0
62.312691	21.0
76.231018	27.0
79.934479	27.0
99.078461	43.0
116.537605	38.0
123.089462	169.0
140.672775	22.0
159.642075	25.0
176.494904	31.0
185.881577	33.0
185.89772	29.0
221.161209	75.0
221.163757	74.0
221.165863	110.0
222.153534	72.0
233.911636	27.0
251.821182	25.0
291.737915	22.0
372.689941	24.0
410.555939	21.0
435.841125	25.0
565.486206	21.0
682.446899	31.0
734.779663	23.0
755.881897	26.0
788.569092	29.0
985.147278	21.0
1150.796875	23.0
1183.091919	37.0
1235.384033	49.0
1243.703613	28.0
1256.013184	29.0
1272.146118	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432764
PEPMASS=308.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC(=O)Nc1c2ccccc2nc2ccccc12
INCHI=InChI=1S/C19H21N3O/c20-13-7-1-2-12-18(23)22-19-14-8-3-5-10-16(14)21-17-11-6-4-9-15(17)19/h3-6,8-11H,1-2,7,12-13,20H2,(H,21,22,23)
INCHIAUX=NSZIHUSZZQGHAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432764
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432764
SCANS=6290
21.314547	24.0
26.831043	23.0
44.889381	32.0
57.473988	29.0
59.543354	23.0
73.0634	118.0
73.965218	27.0
81.07119	76.0
89.022881	96.0
91.055649	65.0
96.734612	45.0
97.100777	44.0
98.104721	91.0
102.639404	23.0
105.065491	78.0
108.085396	75.0
111.041	42.0
121.074638	99.0
123.091148	396.31723
127.246208	24.0
128.112473	27.0
129.066849	96.0
129.101974	135.0
135.040573	75.0
142.071198	39.0
143.069061	235.645233
143.072998	225.0
149.006729	39.0
154.064194	64.0
155.26796	23.0
158.912384	37.0
168.107986	91.0
170.055603	98.0
171.070709	166.625656
171.135574	70.0
182.332443	31.0
187.048431	100.0
187.109161	78.0
192.945511	29.0
199.128998	23.0
213.100189	79.0
214.115417	57.0
217.124725	70.0
221.151718	80.0
221.164917	47.0
223.169495	23.0
228.112442	54.0
230.191605	23.0
250.140823	102.0
252.125076	46.0
252.151718	44.0
262.092041	75.0
263.107361	69.0
264.131073	100.0
265.126221	81.0
266.256866	25.0
267.164093	45.0
278.123322	77.0
278.134399	155.0
279.137482	602.98291
286.351562	28.0
291.205658	58.0
292.148651	1320.936768
293.141815	88.0
293.154846	407.658478
296.509827	30.0
304.514526	26.0
307.231506	130.522476
307.412262	98.0
307.696045	48.0
308.06134	83.0
308.120239	90.0
308.158325	68.0
308.179749	7884.083496
308.250153	44.0
309.171326	117.0
309.217529	65.0
309.788635	28.0
310.339386	29.0
311.445862	40.0
312.966095	27.0
313.093536	28.0
329.778839	39.0
391.771881	44.0
393.57843	23.0
404.647888	26.0
404.915863	25.0
409.23761	25.0
420.819031	33.0
475.59964	29.0
492.209045	30.0
514.335083	27.0
524.022095	26.0
540.400879	42.0
570.193237	25.0
603.586548	25.0
670.342712	25.0
697.041138	28.0
703.911743	35.0
735.07135	35.0
904.433105	27.0
917.131165	27.0
1003.181458	35.0
1068.506104	32.0
1070.216187	24.0
1107.148315	27.0
1176.135132	25.0
1207.731689	31.0
1228.499634	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432765
PEPMASS=223.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=6-aminocaproic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC(=O)Nc1ccc(O)cc1
INCHI=InChI=1S/C12H18N2O2/c13-9-3-1-2-4-12(16)14-10-5-7-11(15)8-6-10/h5-8,15H,1-4,9,13H2,(H,14,16)
INCHIAUX=NKIZGZSXXZJOID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432765
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432765
SCANS=6291
21.241264	27.0
25.438473	23.0
37.448734	27.0
37.67308	31.0
41.038769	204.0
44.013142	138.0
48.409924	33.0
51.022778	106.0
53.038261	64.0
55.053246	79.0
58.064175	86.0
59.048725	70.0
69.068314	136.0
69.070496	238.0
73.045677	87.0
73.063385	69.0
76.727165	43.0
77.038025	182.0
78.049973	90.0
79.925659	35.0
80.048317	37.0
80.620491	32.0
84.959038	75.0
91.054695	73.0
92.9235	72.0
93.015778	31.0
93.055809	418.0
93.060501	49.0
93.076683	25.0
93.449219	50.0
96.079742	76.0
97.064796	73.0
105.033401	250.0
107.033493	48.0
107.059044	519.0
107.085556	54.0
108.068253	688.0
108.079521	2799.699951
108.089478	29.0
109.062019	73.0
109.087784	79.0
109.732788	23.0
114.091255	78.0
121.072762	169.0
121.07679	73.0
122.939293	62.0
123.090225	3571.503906
124.23468	34.0
129.102234	969.0
130.019119	28.0
130.883453	71.0
132.782135	21.0
135.042847	52.0
136.059479	50.0
138.071106	178.0
138.07869	66.0
145.063354	29.0
162.932648	118.0
162.950272	30.0
165.099792	62.0
165.112473	107.0
165.137833	42.0
180.612411	27.0
182.065979	650.418274
205.313828	21.0
222.150146	1134.599976
222.163834	44.0
223.154144	89.131577
236.123108	24.0
352.685822	24.0
355.783295	25.0
361.716705	31.0
400.407715	28.0
423.125397	30.0
538.805603	25.0
545.013855	20.0
610.066223	22.0
631.613647	21.0
728.049805	30.0
743.756165	21.0
746.940186	29.0
747.064209	29.0
924.952271	28.0
954.513855	29.0
968.114685	25.0
1083.006836	47.0
1097.657715	26.0
1117.602661	28.0
1188.939575	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432766
PEPMASS=199.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4,4'-triethylenedipiperidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1(CCCC2=CC=NC=C2)=CC=NC=C1
INCHI=InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
INCHIAUX=OGNCVVRIKNGJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432766
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432766
SCANS=6292
39.02475	157.72052
43.018539	49.296139
44.97916	94.004044
46.99514	380.387207
59.032646	307.4198
61.011448	73.764862
67.053711	84.133492
69.034866	60.255352
69.043823	45.88797
69.046761	64.676559
69.070244	820.094177
70.011398	55.810596
74.096123	79.396904
75.025749	609.027588
77.038368	102.326843
79.055077	113.89502
81.045631	59.520702
81.06958	174.60733
82.052345	212.548676
83.085686	195.918747
86.005455	132.038208
93.043495	93.479065
95.060417	812.732361
95.087097	48.842968
96.087776	59.736458
97.023048	125.486374
97.076408	288.122498
100.018486	84.903267
103.056305	182.597519
103.060242	57.168663
105.070068	68.509308
110.989471	206.289642
113.016136	39.360134
114.038422	121.783707
115.0541	73.021362
117.046417	56.707729
121.021599	867.48822
121.025742	71.891617
123.037102	1799.238037
124.035156	56.502331
124.045067	285.522797
125.055183	77.296623
128.061554	77.937714
137.05394	566.002563
138.061859	898.643677
138.073105	29.7824
139.031403	168.477142
141.049637	178.755112
151.068497	171.048889
153.04805	1358.270264
153.08374	529.93042
165.086273	72.393028
169.041229	72.197952
169.079163	4520.24707
181.115616	14395.036133
181.139526	35.752773
182.108414	30.173573
199.128296	45.470272
200.092941	65.065819
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432767
PEPMASS=222.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_L-alpha-methylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C/C(=C\C)C(C)NC(=O)c1cccs1
INCHI=InChI=1S/C12H15NOS/c1-4-10(5-2)9(3)13-12(14)11-7-6-8-15-11/h4-9H,1H2,2-3H3,(H,13,14)/b10-5+
INCHIAUX=NXMKKCOYVIWKRT-BJMVGYQFSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432767
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432767
SCANS=6293
39.023556	517.712219
44.980824	83.630043
53.039444	62.836071
55.054283	122.946022
56.9664	134.679825
68.051376	67.187027
71.950241	87.684265
72.044624	64.565605
73.046516	131.023987
77.038628	798.600464
79.054909	124.655678
82.995018	2342.077148
84.959625	2508.486816
90.046577	146.212646
95.085808	80.558624
98.986855	84.588364
98.989754	164.244705
105.033371	1353.234009
105.069672	213.648911
107.050217	118.520103
110.989807	33572.714844
110.996246	190.832367
111.997574	48.650623
116.929756	379.614105
117.070824	145.024399
118.041573	190.527222
118.99678	98.654106
122.064453	79.162094
122.948174	206.156357
123.082214	50.328667
123.8022	26.168184
129.10318	165.112442
130.062714	43.807995
133.014145	73.440887
134.942734	540.136292
135.00766	51.619743
135.043015	220.145844
140.959061	173.734787
148.075165	48.758106
149.022644	99.211273
149.060532	43.081341
150.067474	46.208149
150.953537	66.750038
152.952255	36.272774
161.096954	182.651718
162.935638	119.080353
163.037598	97.673897
166.099548	81.147171
176.983276	53.279518
178.122101	60.561115
191.000305	379.699738
195.021576	32.668957
207.030624	972.003235
221.200607	74.529884
222.113876	76.148926
223.131149	53.081112
225.042374	85.769859
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432768
PEPMASS=198.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1cccs1
INCHI=InChI=1S/C10H15NOS/c1-8(2)5-6-11-10(12)9-4-3-7-13-9/h3-4,7-8H,5-6H2,1-2H3,(H,11,12)
INCHIAUX=VNFMHXIHXJIFRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432768
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432768
SCANS=6294
31.989595	197.833267
37.007969	155.241882
38.00272	85.375046
39.023804	3126.48291
39.026997	172.62532
41.039246	2145.560547
41.521343	38.466618
43.055031	1554.067627
44.013851	5788.128418
44.020325	109.741699
44.980244	752.663452
52.019199	118.278908
53.013721	143.479202
53.998203	78.475006
54.010357	104.837471
55.017796	64.533386
56.979931	247.395935
66.03405	181.255234
67.990005	212.192856
68.97982	738.664368
72.044685	5803.26416
73.040802	103.458221
78.985115	116.729111
79.053787	54.84586
82.994934	13882.822266
83.004257	74.595955
83.995544	93.475006
84.959724	559.600464
85.010666	20837.878906
85.019348	112.09996
85.10276	35.791683
86.010826	122.137001
86.095795	234.462799
98.989754	2537.231689
109.948128	40.266693
110.005898	26130.644531
110.775337	41.320869
110.872208	30.366653
110.904854	58.692417
110.908241	94.01609
110.941223	60.800076
110.978516	661.897583
110.982872	429.370667
110.990097	265916.46875
111.155075	56.937431
111.189743	34.108356
111.268532	841.321594
111.281731	892.403381
111.618698	54.587559
111.678505	28.054178
111.949501	30.15414
112.070526	49.891644
114.090454	172.490463
114.093292	69.714035
116.929863	91.479202
120.95285	320.479828
127.055923	94.845863
128.017197	148.291504
138.037445	2632.963135
138.950378	338.083923
138.96434	121.383438
156.047989	41426.851562
156.963303	147.683334
157.044785	240.821045
198.094604	4872.797363
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432769
PEPMASS=184.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)c1cccs1
INCHI=InChI=1S/C9H13NOS/c1-7(2)6-10-9(11)8-4-3-5-12-8/h3-5,7H,6H2,1-2H3,(H,10,11)
INCHIAUX=PQGUJYPJCCMYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432769
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432769
SCANS=6295
37.007782	136.027008
39.023533	1410.447754
41.039566	260.573059
44.013741	636.170471
44.980377	328.931763
55.017094	146.224594
68.980904	99.361053
72.044449	1081.162598
77.037285	251.527359
82.995155	3131.888916
84.044525	84.158493
84.958649	128.03688
84.958717	371.19696
85.010994	3270.865234
86.955879	121.800278
98.989655	424.978668
100.075905	760.358459
103.968941	238.710022
104.956947	92.665955
110.005295	604.79657
110.990013	44525.15625
111.000786	257.20752
119.038841	73.158493
120.952988	919.158508
128.015778	2269.747314
129.96077	87.168442
147.959686	285.713287
156.081635	52.299931
165.069916	76.94883
184.078476	1018.457336
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432770
PEPMASS=246.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2cccs2)cc1
INCHI=InChI=1S/C14H15NOS/c1-10(2)11-5-7-12(8-6-11)15-14(16)13-4-3-9-17-13/h3-10H,1-2H3,(H,15,16)
INCHIAUX=NXJQEPMJEQMLPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432770
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432770
SCANS=6297
39.023834	478.638184
41.039257	390.670471
43.05463	554.501404
65.039162	178.90799
77.038956	1748.705811
82.995262	3108.720215
82.999535	140.45665
85.010788	4258.085449
91.054001	773.829834
92.049194	3600.562988
95.050247	290.778107
98.990196	532.899231
104.061432	104.122673
107.086761	106.241127
110.004517	374.754089
110.76844	47.762478
110.796028	58.279613
110.945045	32.938663
110.950096	56.421528
110.976524	64.589897
110.989891	109461.023438
111.003418	88.586288
111.988312	193.11644
115.056038	112.781723
117.071594	127.210457
118.064178	142.237518
119.07328	360.20752
119.087234	134.509323
120.044182	8019.016602
124.086288	411.402985
134.097076	2219.250244
147.091202	102.218277
162.09201	409.758911
186.038376	288.850281
204.036423	91.888756
204.047699	39385.785156
246.094788	3485.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432771
PEPMASS=212.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1cccs1
INCHI=InChI=1S/C11H17NOS/c1-2-3-4-5-8-12-11(13)10-7-6-9-14-10/h6-7,9H,2-5,8H2,1H3,(H,12,13)
INCHIAUX=RMKFWCHKGTXZBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432771
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432771
SCANS=6298
31.990185	65.39994
38.015732	113.361153
39.023666	1280.6698
39.027134	98.718666
41.039566	1837.726196
43.054985	1442.764282
44.013748	2307.597412
44.976913	57.588829
44.979824	715.626038
53.002182	67.652649
53.013676	68.733955
53.997696	55.995838
54.01078	58.002838
57.034966	38.518147
57.987015	98.550362
58.065853	49.648411
66.034477	212.48259
67.053383	31.390951
67.989143	132.544403
68.9795	737.031067
77.038528	78.852188
82.99514	6460.543945
84.959587	136.796295
84.995728	148.5457
85.003151	31.151814
85.010712	62786.835938
85.021179	104.787567
85.24324	47.823849
86.009827	311.808655
86.060135	1070.313354
91.053528	122.895042
95.08474	57.559933
97.065254	41.084385
98.990341	1006.509216
105.070107	50.992676
109.988678	26.780016
110.006065	35929.183594
110.017387	79.987305
110.733482	49.279789
110.758179	35.500111
110.958145	32.14822
110.969177	74.728783
110.978226	547.428589
110.982262	230.474182
110.990051	177201.953125
111.067368	35.622921
111.07534	34.385998
111.079803	63.710148
111.120407	26.608252
111.198341	30.437567
111.268936	297.786041
111.28196	276.024811
111.43441	22.577951
111.543724	44.004715
111.610588	25.752897
111.654953	27.082041
111.798698	24.118887
111.883507	32.344437
112.360382	23.291731
112.59362	23.476173
115.051064	38.373505
127.057549	297.770081
127.991249	55.434216
128.001923	131.323898
128.007584	86.311394
128.016586	87642.101562
128.030182	124.745934
128.157471	25.186886
128.163177	39.92506
128.329727	130.182648
129.011902	116.531914
139.086014	38.485573
140.0159	70.961678
152.055237	256.988525
153.036285	201.279221
167.115982	46.671761
168.045609	210.341064
170.024323	30.067715
170.063629	39546.640625
212.098068	27.894417
212.110474	4893.822754
212.128983	50.516712
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432772
PEPMASS=156.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cccs1
INCHI=InChI=1S/C7H9NOS/c1-8(2)7(9)6-4-3-5-10-6/h3-5H,1-2H3
INCHIAUX=CDXVCHCOBYAVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432772
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432772
SCANS=6299
37.008724	431.358337
38.015572	336.848511
39.023796	6996.723145
39.57515	27.939964
39.88644	20.874197
41.038967	273.124756
42.035042	121.444122
44.013454	2438.898682
44.049862	199.007935
44.979881	1026.338745
51.994965	68.427437
53.003159	322.676636
53.997307	60.488297
54.010441	173.549301
55.017612	108.704529
56.013691	875.119873
56.979588	163.480682
58.994637	74.352097
59.967743	63.441975
65.038895	68.887894
66.033417	67.347214
67.989861	127.758965
68.980446	303.413727
70.99469	120.886139
72.016212	21.759478
72.044617	32943.421875
72.055016	131.780945
72.937485	170.975677
80.978706	98.428665
81.986549	54.483402
82.994987	14414.714844
83.006462	62.866909
83.993088	115.32737
85.01088	4385.584961
98.990295	2293.053223
110.005844	1255.975464
110.915192	19.382469
110.921066	37.676128
110.926758	57.745857
110.946594	22.961725
110.959641	65.818985
110.976685	332.953308
110.980743	326.635254
110.990135	184787.71875
111.00267	3227.982666
111.07885	17.492813
111.245941	27.760065
111.251762	34.699287
111.268639	540.726257
111.281677	590.096802
111.984367	62.771141
112.448967	14.794007
156.047501	4143.780762
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432773
PEPMASS=351.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cccs3)cc2)cc1
INCHI=InChI=1S/C19H18N4OS/c1-23(2)17-11-9-16(10-12-17)22-21-15-7-5-14(6-8-15)20-19(24)18-4-3-13-25-18/h3-13H,1-2H3,(H,20,24)
INCHIAUX=NPTXKCBLLVXSDG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432773
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432773
SCANS=6300
65.038864	1729.928345
77.039192	791.925354
79.05426	407.51886
80.049057	86.987434
81.069908	104.158905
89.060051	283.84848
91.054214	377.883972
92.048416	415.592804
93.033173	2447.243408
93.038651	124.594238
93.070358	66.886917
97.01059	59.92461
104.049034	157.874359
105.056587	893.371887
110.98983	9188.714844
118.029282	93.569107
118.064224	130.271988
119.059601	911.735718
120.080536	4901.61084
121.011246	72.184036
121.08152	56.246861
128.050858	116.949738
130.064926	1257.910278
133.076035	2437.341064
145.052826	237.925354
147.026489	1374.763062
158.057831	311.599396
159.02446	131.238724
165.092163	61.012566
169.052643	556.896667
172.020523	421.006805
173.028152	2061.335205
184.021835	704.524963
195.123428	264.534515
201.990997	111.092384
202.03183	27837.919922
209.095383	57.740578
211.121597	69.924614
230.039276	301.511444
240.137421	75.543976
242.126556	115.460457
322.109955	117.016998
322.12207	68.611809
336.106781	250.348114
351.103607	142.060043
351.127075	26951.365234
351.249878	146.221725
351.284393	95.070953
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432774
PEPMASS=300.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccs1
INCHI=InChI=1S/C14H12F3NOS/c1-18(13(19)12-3-2-8-20-12)9-10-4-6-11(7-5-10)14(15,16)17/h2-8H,9H2,1H3
INCHIAUX=ATJNLIIHJUMXAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432774
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432774
SCANS=6301
58.032764	80.529625
73.046127	151.937164
75.022728	327.513458
81.070129	61.962299
82.994133	656.159058
83.028603	1005.387207
84.958382	82.075401
89.039169	470.71994
89.05954	229.592087
90.047844	94.518852
97.010994	1285.831543
98.99015	189.883301
99.022308	562.365845
100.025986	87.789948
105.07032	82.123878
107.08699	63.892281
108.998055	399.926392
109.044876	22168.322266
109.056351	82.368042
110.976097	104.585281
110.990074	38815.933594
113.020592	110.394974
119.028938	1529.188965
124.021339	8831.651367
125.028244	187.780975
133.021225	131.876129
133.026215	189.402161
133.084137	72.897667
133.088684	69.080788
139.034988	2595.899658
140.015091	124.789948
140.018005	110.254936
147.035049	887.122498
154.033386	139.913818
158.946091	44.583481
159.006287	116.285454
159.025635	126.504494
159.041367	127957.328125
159.056793	221.342911
159.147873	54.838421
159.37558	147.34111
159.39064	132.666962
160.314865	30.94614
171.024963	76.026932
196.053497	72.351883
203.036011	32.464993
205.097351	84.978455
223.037704	543.1698
237.109726	62.048473
243.043793	217.664276
248.987091	167.728897
249.01741	281.91922
253.14476	68.90844
265.019348	91.876122
269.023987	759.96991
280.060089	423.491638
281.054077	159.012573
281.061279	58.865353
282.052917	172.527405
283.045685	202.659897
300.066345	14508.736328
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432775
PEPMASS=278.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2cccs2)cc1OC
INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-5-10(8-12(11)18-2)9-15-14(16)13-4-3-7-19-13/h3-8H,9H2,1-2H3,(H,15,16)
INCHIAUX=DYSKHJNXZQJTGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432775
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432775
SCANS=6302
43.018211	52.377953
46.066544	130.778
51.0238	240.509537
53.03896	83.856506
55.018421	183.141724
58.065861	32.530727
63.022259	31.156044
65.039551	917.273193
77.038841	6382.144043
77.048347	52.076622
77.117378	49.128815
79.053436	132.491318
79.054344	36.31319
82.995148	93.362511
84.080505	84.866051
84.958923	19.072571
85.011024	19.614534
86.060432	22.579659
88.951645	25.531942
89.038544	148.20076
91.03614	122.929802
91.054115	19132.695312
91.066383	49.784771
93.069283	859.712952
95.050087	151.446411
95.087166	91.412224
103.054253	529.507874
105.035004	71.935432
105.03817	57.128407
106.04113	1953.125244
107.049828	85.636787
108.056931	197.565201
108.077003	95.849342
108.079315	140.396286
110.990059	7810.258789
111.985146	45.796604
112.987953	120.252007
119.048401	279.773071
121.064682	41918.765625
121.069595	58.024654
121.078049	48.539684
121.423981	14.471629
122.064857	71.985741
123.080742	431.215668
123.091393	59.623878
128.106293	47.494015
133.013123	29.621073
136.051086	145.840576
136.072952	69.756035
139.07457	318.403412
140.016541	40.637451
144.908875	30.443392
149.071793	425.485687
149.975616	48.95924
150.692337	21.670099
150.927933	77.784286
151.075394	72049.859375
151.090118	153.923111
151.416992	85.662186
151.759995	24.318872
152.337509	27.002001
173.051636	62.197983
174.028824	14.099745
176.992447	35.831333
191.010742	60.616493
201.046036	277.060486
207.033432	30.729479
278.141327	28.034443
279.09024	150.012085
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432776
PEPMASS=234.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2cccs2)cc1
INCHI=InChI=1S/C12H11NO2S/c1-15-10-6-4-9(5-7-10)13-12(14)11-3-2-8-16-11/h2-8H,1H3,(H,13,14)
INCHIAUX=DTHZTXGJRSLGFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432776
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432776
SCANS=6304
39.023937	594.249817
44.980587	99.444695
57.987698	81.863548
65.039474	107.988342
67.056267	127.452568
68.979584	41.534107
77.038528	155.008301
79.040672	63.568096
82.995003	3209.348145
83.006317	57.406048
84.959106	885.352783
85.010651	1716.465942
92.026581	142.634521
92.04908	59.429768
94.065331	86.073105
95.048981	1537.0354
96.928085	116.47509
98.989594	652.41571
107.03669	193.160828
107.05027	44.81641
110.00708	79.835533
110.948105	81.984863
110.972244	57.769012
110.989861	67178.648438
111.002991	104.704697
111.986176	55.796432
122.011688	48.911785
122.060135	17883.232422
122.072128	18.637968
125.059006	103.186287
133.103271	11.662196
140.918106	169.189545
150.054825	1160.811157
170.058792	68.006699
173.030746	68.28476
174.038467	96.367783
176.030304	69.5056
180.927979	99.602516
196.943604	126.02684
198.918976	66.619957
201.075562	31.930166
216.047928	574.107666
234.058289	4211.945801
235.054688	63.183048
438.343781	12.522204
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432777
PEPMASS=216.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)c1cccs1
INCHI=InChI=1S/C9H13NOS2/c1-12-6-3-5-10-9(11)8-4-2-7-13-8/h2,4,7H,3,5-6H2,1H3,(H,10,11)
INCHIAUX=MWGLXRJLGQECHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432777
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432777
SCANS=6305
21.368904	23.0
23.832445	23.0
24.037113	28.0
24.349651	23.0
28.603735	67.0
29.263952	26.0
29.946817	22.0
31.018847	107.0
34.159794	39.0
40.694374	26.0
47.179039	24.0
49.351151	21.0
58.029785	21.0
70.073631	78.0
71.050797	57.0
75.684914	29.0
77.037178	98.213699
77.039886	200.786301
81.070168	77.0
82.995735	310.0
83.718407	30.0
84.958801	352.720917
86.037231	29.0
89.042595	183.0
98.989639	124.0
100.076767	142.0
105.033455	56.0
105.069855	52.0
109.050217	90.0
109.498878	29.0
110.004341	101.0
110.909622	31.0
110.939758	26.0
110.990479	12223.0
111.477699	30.0
111.820702	35.0
111.988747	90.0
120.952965	103.0
128.02536	35.0
129.103821	113.0
131.06189	111.0
138.920547	73.0
140.018845	129.0
152.489349	21.0
160.019623	89.0
168.047577	1075.860596
168.057388	92.0
179.989899	104.0
200.080475	81.0
206.459747	24.0
212.357864	22.0
217.156799	98.0
234.787186	34.0
333.387634	39.0
366.817566	20.0
383.299347	23.0
383.770813	29.0
385.320618	21.0
405.150269	21.0
463.13739	35.0
556.204956	23.0
577.337708	21.0
629.790894	26.0
650.714233	26.0
677.358704	21.0
701.014465	25.0
855.303528	24.0
860.948364	21.0
924.308655	21.0
988.112549	24.0
1049.453857	21.0
1093.47229	31.0
1097.564331	25.0
1176.056763	22.0
1260.897339	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432778
PEPMASS=232.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)c2cccs2)cc1C
INCHI=InChI=1S/C13H13NOS/c1-9-5-6-11(8-10(9)2)14-13(15)12-4-3-7-16-12/h3-8H,1-2H3,(H,14,15)
INCHIAUX=HFEXOUHOPKJUMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432778
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432778
SCANS=6307
39.023449	869.281677
39.025402	149.288635
68.979034	69.230179
70.995377	84.1688
77.038887	1405.041016
79.054062	1123.439575
82.995026	5458.947754
84.95932	338.02301
85.010658	1874.66748
91.053841	706.466675
92.048264	149.611252
93.061028	102.406647
93.069298	2354.531006
95.049103	181.595917
96.926544	100.222504
98.990463	745.54895
103.05394	737.309448
105.069527	1302.616333
106.065208	164.731461
110.005806	90.703323
110.977852	210.598465
110.98983	98820.460938
111.750275	32.120205
111.98793	185.360611
112.920677	73.427109
118.064224	69.010231
120.043312	95.695656
120.080956	6993.228516
123.080254	153.728897
133.076248	149.135544
140.915619	292.492218
148.075516	3727.309082
204.046112	312.470581
214.068069	614.107178
232.07933	4578.142578
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432779
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432779
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432779
SCANS=6309
42.034275	708.281677
43.018692	21.921305
50.015266	391.549652
51.369953	17.750364
52.017254	65.454613
52.02684	22.668402
52.031399	1429.874512
64.927048	36.201126
65.039062	24.7684
66.033813	72.542946
67.029617	55.32428
67.042542	123.823395
77.038765	196.667755
78.033882	1248.982666
79.028236	110.196373
79.04171	11135.829102
79.046555	57.038567
79.051361	49.01807
79.053726	150.43898
79.082359	16.713568
80.039162	59.711075
80.042915	221.128677
81.057205	26.286533
81.068825	134.285706
82.064842	86.717697
83.059868	323.318024
83.061684	367.317383
92.035698	27.927485
93.070358	43.792854
94.065956	21.618763
96.065613	46.116013
105.044228	74.483688
106.052368	57.858799
106.063293	49.10247
107.048416	91.945839
107.060516	23371.136719
107.072182	88.957428
107.075958	53.940243
108.056091	39.381592
108.062111	818.073181
108.074905	26.821348
109.07637	115.535675
121.075562	19.059982
122.084251	120.599541
123.080704	174.842529
123.091957	17057.472656
123.101143	54.0527
123.119347	35.267323
124.086288	1057.192505
124.09214	38.162518
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432780
PEPMASS=110.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CN=C1N
INCHI=InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
INCHIAUX=ZZYXNRREDYWPLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432780
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432780
SCANS=6310
20.179983	22.0
22.542633	27.0
22.61718	21.0
23.868101	22.0
28.936083	27.0
30.202753	31.0
31.118387	34.0
32.510727	21.0
38.014629	72.0
39.022758	187.0
39.024837	336.0
40.674862	27.0
45.33506	21.0
45.730534	22.0
46.359879	21.0
49.083267	22.0
51.023056	58.0
51.028694	44.0
52.019501	84.0
52.031597	73.0
59.790443	21.0
60.485962	21.0
60.988857	112.0
62.928501	118.0
65.039993	76.0
67.029968	96.0
67.042427	903.945007
67.048546	96.0
67.056625	69.0
68.22596	21.0
68.99337	69.0
69.867294	21.0
72.937134	127.0
72.940292	50.0
79.041504	85.0
79.054726	282.771606
80.04821	67.0
80.050858	115.0
84.29174	31.0
85.253784	40.0
91.054306	201.0
92.048988	135.0
92.932426	27.0
93.042793	96.0
93.0466	95.0
93.059929	111.0
94.041939	119.0
94.05143	815.675049
95.010826	26.0
95.552101	32.0
107.045166	85.0
107.048225	73.0
108.08075	77.0
108.960587	35.0
109.075729	1317.096069
109.14296	70.0
116.932899	77.0
139.515427	30.0
178.38121	25.0
179.291641	25.0
183.992294	21.0
184.809601	29.0
187.889923	35.0
205.907196	33.0
206.088455	26.0
220.509415	31.0
227.080551	31.0
251.330231	23.0
273.897217	21.0
275.044739	23.0
276.114319	23.0
280.021912	25.0
303.017822	29.0
312.516998	26.0
342.90918	23.0
360.930328	27.0
367.333618	25.0
371.361176	23.0
428.756287	36.0
462.265076	27.0
463.375214	25.0
495.434418	23.0
522.260559	22.0
526.544495	47.0
569.94574	26.0
576.676453	44.0
580.942139	23.0
599.915344	23.0
604.896729	22.0
626.924255	25.0
633.627197	25.0
633.845764	26.0
648.953491	23.0
652.938477	29.0
662.605042	23.0
670.67041	22.0
878.883118	25.0
1004.031067	25.0
1049.93335	25.0
1109.511353	27.0
1112.754272	39.0
1114.443359	36.0
1126.279663	29.0
1130.479004	31.0
1168.192627	27.0
1220.569336	24.0
1223.78418	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432781
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432781
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432781
SCANS=6311
31.990208	55.139233
32.050472	28.164412
37.008289	38.450016
39.023132	37.571304
39.023144	141.938171
41.039597	173.629974
44.050255	77.311287
54.010284	30.309633
58.06572	71.036331
72.080292	40.619324
74.096069	159.096436
102.12738	255.005112
102.132057	35.497589
103.006149	22.463432
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432782
PEPMASS=220.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccnc1NC(=O)c1cccs1
INCHI=InChI=1S/C10H9N3OS/c11-7-3-1-5-12-9(7)13-10(14)8-4-2-6-15-8/h1-6H,11H2,(H,12,13,14)
INCHIAUX=JZJWZXMWVNHKAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432782
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432782
SCANS=6312
39.024418	208.578918
56.965313	117.134956
79.055969	84.067474
82.052628	73.424408
82.994995	745.672607
93.044456	285.006989
98.989006	157.20575
110.990227	14196.612305
111.000237	90.032082
111.988663	217.736832
121.06572	63.922935
136.920547	153.865051
166.999924	181.788696
185.010727	156.395599
202.044281	675.093262
220.059357	65.0354
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432783
PEPMASS=129.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC=CS1)O
INCHI=InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=QERYCTSHXKAMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432783
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432783
SCANS=6313
37.008106	772.194702
39.014576	136.834839
39.023743	7569.120117
39.06414	48.309383
39.343719	41.242516
41.039352	2003.291138
44.949886	62.0
44.97987	10783.477539
44.997681	1770.880615
45.975746	54.562374
50.01643	219.270447
51.995457	248.333939
53.002636	410.233643
56.979942	445.885712
58.994801	462.391693
59.96637	284.519958
67.99054	128.316376
68.979958	72.548409
82.99498	3524.172119
84.002388	411.469025
85.010811	36204.167969
86.008087	136.405655
86.010567	103.193649
98.991158	520.818359
110.989967	22023.402344
111.001755	195.465561
129.000763	575.276428
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432784
PEPMASS=262.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC12CC3CC(CC(C3)C1)C2)c1cccs1
INCHI=InChI=1S/C15H19NOS/c17-14(13-2-1-3-18-13)16-15-7-10-4-11(8-15)6-12(5-10)9-15/h1-3,10-12H,4-9H2,(H,16,17)
INCHIAUX=PTQHCZWMEPENLU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432784
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432784
SCANS=6314
39.02438	160.303482
41.03907	172.635513
43.056873	168.283646
51.023071	45.205818
53.039173	224.269974
55.05423	908.108093
65.039314	209.171082
65.040085	103.257591
67.054611	3608.559082
69.07029	982.641785
77.038895	5345.41748
79.054443	17057.59375
79.061401	64.783234
79.06517	146.144684
81.069893	6047.498535
91.054047	4333.966797
93.069977	24300.404297
94.059372	22.125982
94.08136	92.124886
95.049263	74.861794
95.087006	105.754906
105.046043	98.270775
105.069748	1034.692627
107.085503	14932.392578
110.005379	45.490486
110.988663	53.6092
119.086166	85.11203
120.087715	68.078674
133.101746	232.113251
135.008698	31.701721
135.081161	133.689285
135.101593	351.144501
135.107849	210.62738
135.116776	181039.59375
135.130905	2131.366455
135.269928	30.734831
135.489075	57.695381
136.228958	26.887173
152.107101	23.920679
176.141525	69.18586
262.125763	15976.540039
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432785
PEPMASS=264.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1cccs1
INCHI=InChI=1S/C13H13NO3S/c15-10-4-3-9(8-11(10)16)5-6-14-13(17)12-2-1-7-18-12/h1-4,7-8,15-16H,5-6H2,(H,14,17)
INCHIAUX=YKDZBRZOVIKXKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432785
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432785
SCANS=6316
37.008278	114.543236
39.024113	363.1185
51.02354	91.451889
66.047638	80.411087
67.05455	147.074509
69.033234	183.125061
77.038582	1688.992432
79.018135	692.590271
79.054489	207.463867
82.040375	140.05278
82.995125	4765.831543
83.050278	170.670517
83.993607	72.560089
84.960945	68.668289
85.01078	4160.663086
92.024956	578.449219
94.041435	482.917572
98.99044	742.350647
105.033371	642.187134
107.012894	820.983398
107.048859	1638.69873
109.051224	96.908646
109.064529	297.834198
110.005432	989.34668
110.989822	83724.914062
111.000946	89.886917
111.044724	72.480713
111.637482	29.211531
111.991791	785.682434
112.052193	458.927155
119.035263	57.879822
122.036354	4408.262695
123.044472	237.971176
124.051796	80.028824
125.023346	128.834152
125.06041	1183.001465
137.059814	12274.27832
138.05629	96.062531
138.068054	126.341461
140.046631	624.96991
152.070938	1385.311279
154.085693	1014.699524
155.070358	7909.929688
165.039825	169.567184
180.065552	5710.921875
236.904938	57.319733
246.058151	1403.45166
264.069427	2906.844727
264.143951	72.137032
265.069366	104.222
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432786
PEPMASS=232.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccccc1)c1cccs1
INCHI=InChI=1S/C13H13NOS/c15-13(12-7-4-10-16-12)14-9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,14,15)
INCHIAUX=SVHHJXHDSWNWNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432786
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432786
SCANS=6318
39.023975	347.373413
40.971752	30.050343
50.015369	95.660095
51.023483	625.720825
55.055241	53.281723
56.980476	80.968994
68.980019	48.633526
69.069603	96.216454
70.99614	55.328583
71.952278	82.426491
72.044159	111.520889
77.038841	11462.567383
77.044724	116.182907
78.046036	75.203651
79.05439	10528.726562
79.060982	60.097233
81.034096	86.887848
82.995033	2383.182373
83.003769	50.727222
84.959595	1410.990356
85.011169	538.958374
91.052399	164.281296
95.048706	137.927368
95.085831	88.482956
96.927078	392.91803
97.991219	47.689213
98.989609	614.326782
103.054176	8041.186035
104.054741	91.032776
104.739334	60.501957
104.950966	60.424774
105.033386	42.508701
105.044601	125.512215
105.069946	46726.765625
105.074615	91.933746
105.08168	60.263397
110.00721	133.40004
110.977409	54.504471
110.990135	64643.070312
111.000839	78.968765
111.81591	16.994926
111.988312	241.538574
112.921738	74.942307
120.080582	166.389542
128.017014	232.227493
128.942764	84.191833
130.064682	66.151054
140.015366	109.063759
140.916977	1602.561646
148.075668	84.878281
148.972183	46.053852
154.030594	67.416275
158.926987	346.556488
170.92749	191.235077
172.936371	96.563461
174.128571	22.29817
178.931076	86.832077
194.907257	50.276012
196.941498	48.402092
214.10878	34.594398
214.918381	102.004089
231.108871	36.471851
232.079987	227.100601
232.113571	30.299923
233.083344	77.578049
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432787
PEPMASS=354.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1
INCHI=InChI=1S/C14H9F6NOS/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)7-21-12(22)11-2-1-3-23-11/h1-6H,7H2,(H,21,22)
INCHIAUX=ADKVLHFCSDOKHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432787
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432787
SCANS=6320
21.362053	21.0
26.760059	35.0
31.244545	42.0
33.753288	29.0
37.261005	22.0
38.96339	42.0
44.98032	50.0
51.023033	76.0
61.095982	39.0
65.708488	23.0
70.818085	26.0
72.82486	21.0
82.995003	83.0
85.010017	203.0
108.059166	70.0
110.005806	145.0
110.976082	92.0
110.98999	4396.976074
111.996002	92.0
120.064743	32.0
124.134529	25.0
143.831131	24.0
158.026306	88.0
158.034988	167.0
165.101669	96.0
170.915314	54.0
177.029312	707.096802
187.016556	187.0
188.973373	79.0
202.026413	129.0
207.015762	103.0
207.023056	231.0
207.034225	57.0
211.938126	23.0
225.018463	73.0
227.028427	9868.94043
227.038834	58.0
227.05072	54.0
227.955566	23.0
228.025589	93.0
238.057938	65.0
240.022766	84.0
242.152237	27.0
245.033463	44.0
250.023605	122.351349
250.156784	50.0
257.034882	148.0
258.04834	127.0
267.001129	53.0
271.019592	215.5
277.034729	67.0
291.024048	788.61322
301.124512	25.0
305.008148	109.0
314.020477	70.0
318.315247	31.0
334.017395	105.0
334.027985	221.739075
334.034332	364.693939
336.062714	21.0
353.03537	89.0
353.554657	75.0
354.005615	44.0
354.039764	2058.0
357.228241	21.0
357.319641	35.0
368.701965	24.0
381.298584	29.0
395.114227	21.0
410.777924	25.0
412.808167	21.0
449.049164	29.0
461.800415	25.0
489.127289	24.0
503.927734	21.0
564.83374	23.0
623.339539	23.0
650.39679	23.0
710.418518	24.0
749.891663	21.0
764.781921	23.0
813.213379	21.0
833.918396	21.0
1112.556274	27.0
1122.79187	21.0
1128.720947	25.0
1132.845093	31.0
1185.423828	31.0
1201.998047	21.0
1211.949097	22.0
1228.295654	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432788
PEPMASS=286.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)c1cccs1
INCHI=InChI=1S/C13H10F3NOS/c14-13(15,16)10-5-3-9(4-6-10)8-17-12(18)11-2-1-7-19-11/h1-7H,8H2,(H,17,18)
INCHIAUX=IDAXSKJCUONZSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432788
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432788
SCANS=6321
20.105139	27.0
21.652613	25.0
70.064522	50.0
75.023674	54.0
77.037659	91.0
78.987984	46.0
82.993484	99.0
82.995255	137.0
83.029564	316.0
83.301811	27.0
84.292618	22.0
84.959747	33.0
86.086624	93.0
86.098526	88.0
89.037247	79.0
89.040039	90.0
90.047134	138.0
96.99456	63.0
97.012047	75.0
99.022865	479.0
100.644096	44.0
107.084946	94.0
108.622993	39.0
109.044891	11214.887695
109.057388	25.0
110.005371	1077.029053
110.970894	63.0
110.989784	7622.859863
110.997917	97.0
111.772667	31.0
112.788895	36.0
112.985001	186.0
119.028503	833.384644
119.035568	68.0
121.68866	38.0
129.10141	285.0
130.097839	81.0
130.106705	243.0
133.016434	46.0
139.035751	726.436035
140.015076	183.056824
147.037415	538.0
147.113205	33.0
148.200638	78.0
156.148407	142.163635
156.808197	67.0
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158.306747	37.0
158.750244	50.0
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158.880814	102.0
158.976578	35.0
158.987778	36.0
159.023865	59.0
159.028839	89.0
159.041489	45478.585938
159.057251	186.0
159.066162	57.0
159.112213	38.0
159.1371	44.0
159.462128	47.0
159.474747	99.104027
159.641602	31.0
159.794968	32.0
159.808685	33.0
159.928452	30.0
159.973373	25.0
160.116928	31.0
160.126907	56.0
160.244293	26.0
160.481689	27.0
165.127029	62.0
169.048782	79.0
169.055191	50.0
173.564667	33.0
176.888611	67.0
197.128418	46.0
214.102539	52.0
228.42955	22.0
267.197876	50.0
274.31369	24.0
286.033966	60.0
286.050018	2060.904053
286.107391	56.0
286.154114	68.0
287.055328	103.381577
287.914337	45.0
329.315887	23.0
332.057465	24.0
342.814056	24.0
371.169037	33.0
418.630096	33.0
467.470459	22.0
506.582489	23.0
520.775513	32.0
551.2547	26.0
552.768433	23.0
679.365479	23.0
708.479126	23.0
719.255798	37.0
944.667297	29.0
954.97876	24.0
981.006958	25.0
1120.541626	22.0
1120.914795	23.0
1123.301147	29.0
1255.996582	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432789
PEPMASS=236.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1cccs1
INCHI=InChI=1S/C12H10FNOS/c13-10-5-3-9(4-6-10)8-14-12(15)11-2-1-7-16-11/h1-7H,8H2,(H,14,15)
INCHIAUX=MXQYPMNMVLKJSO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432789
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432789
SCANS=6322
46.364578	21.0
55.054932	73.0
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57.013828	198.0
58.065861	77.0
59.029182	65.0
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63.022812	66.0
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73.661697	23.0
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82.884506	44.0
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83.029465	3541.182617
84.95977	77.0
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89.038857	374.0
89.042854	84.0
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100.953194	109.0
105.41703	23.0
108.607597	50.0
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109.017235	98.0
109.045029	29415.785156
109.063599	68.0
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172.993591	100.680183
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174.032669	162.510635
175.023621	55.0
176.011841	36.0
177.051407	70.0
177.127563	86.0
188.064423	115.0
190.026062	74.0
192.962936	58.0
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217.078278	63.0
235.098709	91.0
235.190994	80.0
236.108856	79.0
252.405991	25.0
270.824554	24.0
330.405518	22.0
340.414246	39.0
343.781219	30.0
416.61792	23.0
437.340729	32.0
510.672546	29.0
551.011658	35.0
554.960632	26.0
577.065063	22.0
623.243652	25.0
647.940918	39.0
662.427246	31.0
722.270386	23.0
789.442383	33.0
798.282776	23.0
830.753052	23.0
836.919128	29.0
863.457214	25.0
874.883179	28.0
892.849792	37.0
911.991028	23.0
934.85553	23.0
1056.882446	23.0
1074.995972	27.0
1170.706299	25.0
1298.393921	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432790
PEPMASS=218.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1cccs1
INCHI=InChI=1S/C12H11NOS/c14-12(11-7-4-8-15-11)13-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,13,14)
INCHIAUX=WCGCLWNPEQTVSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432790
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432790
SCANS=6323
38.017162	86.504623
40.969891	62.747688
51.022038	100.126343
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62.014313	63.864792
63.023144	150.251938
65.038788	7927.937988
67.989594	71.973038
81.06765	192.703384
82.996078	127.16217
84.959831	435.738831
91.024849	50.783897
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91.042877	300.135315
91.054199	135813.09375
91.065247	545.839355
92.36396	29.045069
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103.008194	108.594757
110.989883	8214.185547
111.00016	64.243073
116.931923	186.878418
118.922493	91.5131
136.921585	157.996506
199.013824	78.234207
218.065964	210.919098
219.068604	43.351311
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432791
PEPMASS=271.969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3,4-dichloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Cl)c(Cl)c1)c1cccs1
INCHI=InChI=1S/C11H7Cl2NOS/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,(H,14,15)
INCHIAUX=XECXDGLMNUFFSU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432791
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432791
SCANS=6325
20.077276	21.0
37.890617	42.0
54.447491	22.0
57.217117	25.0
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111.080048	79.0
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132.95726	112.0
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183.113983	60.0
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207.031387	83.0
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214.063553	40.0
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241.066406	55.0
271.167175	105.0
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273.170959	77.0
274.645508	22.0
302.2453	25.0
318.383881	29.0
327.172516	21.0
478.048798	23.0
479.337555	20.0
512.25	52.0
543.213196	24.0
545.798767	21.0
556.677185	20.0
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634.568604	21.0
635.602966	25.0
643.180054	28.0
679.452881	23.0
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755.652222	20.0
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903.903992	26.0
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1008.581604	24.0
1035.906494	26.0
1171.185303	24.0
1248.799927	31.0
1280.416626	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432792
PEPMASS=220.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(O)cc1)c1cccs1
INCHI=InChI=1S/C11H9NO2S/c13-9-5-3-8(4-6-9)12-11(14)10-2-1-7-15-10/h1-7,13H,(H,12,14)
INCHIAUX=XBRSNMYZHZKDSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432792
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432792
SCANS=6326
39.023361	314.888153
39.026012	82.258347
44.98008	72.782295
56.965324	71.697388
78.046219	84.915092
80.049507	270.253937
82.995117	2207.631348
88.954445	106.97747
98.989189	212.287323
99.978081	51.826561
108.04319	170.243057
110.99015	33240.847656
111.00235	49.265594
202.032974	139.579071
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432793
PEPMASS=238.008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(Cl)c1)c1cccs1
INCHI=InChI=1S/C11H8ClNOS/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1-7H,(H,13,14)
INCHIAUX=FHTIWIPMVNMNHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432793
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432793
SCANS=6328
37.008812	113.632469
39.023933	545.599365
45.034054	111.395882
56.965836	71.188995
68.981079	96.105637
73.028366	87.818428
75.022202	162.072891
82.994919	2983.037354
85.010338	1215.711426
87.00042	76.188995
88.952583	87.050629
90.031471	100.687477
91.05481	79.319946
98.989777	163.373962
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105.032402	140.43605
110.989899	54754.617188
111.001808	196.271683
111.006775	72.473167
112.003792	81.974686
126.010872	1216.972534
126.016243	113.76342
129.010712	56.828892
134.942413	89.526833
135.080612	75.589264
151.020416	46.0
154.006134	1558.706543
170.063431	160.677017
193.019592	154.160645
195.078705	56.21431
219.997787	95.596695
237.113571	57.098209
238.008499	1532.919678
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432794
PEPMASS=204.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1cccs1
INCHI=InChI=1S/C11H9NOS/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-8H,(H,12,13)
INCHIAUX=WHWPJUQTGCHISO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432794
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432794
SCANS=6329
39.002621	31.26412
39.023392	1021.670898
39.024742	273.578735
39.028111	48.313042
44.979813	82.310066
51.023724	170.148926
54.010452	100.053879
65.038399	167.394547
77.038483	1848.497681
81.06868	75.342842
82.995056	4505.780273
82.999367	134.467041
84.958931	225.26297
85.010765	1145.83606
91.055054	121.133537
92.049461	2376.419434
93.054855	63.049496
95.048599	117.549721
97.991684	61.141495
98.988503	766.713623
105.034111	37.498405
110.005852	59.908001
110.937119	38.029175
110.944862	67.425194
110.970085	74.431595
110.978836	99.7584
110.98999	71713.65625
111.002937	150.003342
111.078445	40.915771
111.265869	35.373108
111.768173	21.074171
111.987	195.804276
120.044502	2431.19458
186.038391	138.641098
204.047333	2441.913818
205.044983	36.683334
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432795
PEPMASS=222.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1F)c1cccs1
INCHI=InChI=1S/C11H8FNOS/c12-8-4-1-2-5-9(8)13-11(14)10-6-3-7-15-10/h1-7H,(H,13,14)
INCHIAUX=OXENPSPONGPQRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432795
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432795
SCANS=6330
39.023743	652.127808
56.965015	108.087006
68.979515	99.004402
71.951439	182.97081
73.046097	295.152405
75.020828	91.748344
75.026932	112.037994
77.03775	178.681
79.053017	139.536896
82.995018	3357.019043
83.029305	1400.695923
84.959755	1455.281982
85.010864	1723.10376
95.029251	106.459381
95.029625	182.757034
98.989014	360.977417
102.046196	80.997795
105.034447	98.944382
110.040352	5012.100586
110.873711	54.596916
110.965515	31.89978
110.975754	30.897577
110.989983	55252.992188
111.13916	45.002201
111.988914	473.81543
116.931686	813.515137
118.999855	83.300659
120.952354	82.848572
122.948486	122.893173
133.014816	89.750549
134.942001	765.14447
138.035629	1645.170166
140.960876	59.351871
160.953171	54.200439
162.938766	133.246933
178.057037	60.55011
189.022949	222.607925
191.000443	490.146149
204.027893	189.264862
207.031906	1700.644165
209.011475	93.743942
222.038544	1344.390015
225.042755	257.192261
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432796
PEPMASS=221.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncccc1O)c1cccs1
INCHI=InChI=1S/C10H8N2O2S/c13-7-3-1-5-11-9(7)12-10(14)8-4-2-6-15-8/h1-6,13H,(H,11,12,14)
INCHIAUX=KTJFTHWLBRWHDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432796
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432796
SCANS=6331
35.951935	31.0
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62.000126	25.0
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555.239746	24.0
564.247986	22.0
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577.278564	23.0
642.414978	21.0
706.078552	23.0
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762.105286	25.0
810.040283	27.0
810.455933	21.0
907.137939	25.0
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1048.188721	39.0
1053.824829	21.0
1109.005493	22.0
1195.375122	33.0
1241.736206	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432797
PEPMASS=198.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cccs1)N1CCOCC1
INCHI=InChI=1S/C9H11NO2S/c11-9(8-2-1-7-13-8)10-3-5-12-6-4-10/h1-2,7H,3-6H2
INCHIAUX=KEURMBHCSFCXSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432797
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432797
SCANS=6332
20.479385	31.0
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1291.91394	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432798
PEPMASS=230.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cccs1)N1CCc2ccccc21
INCHI=InChI=1S/C13H11NOS/c15-13(12-6-3-9-16-12)14-8-7-10-4-1-2-5-11(10)14/h1-6,9H,7-8H2
INCHIAUX=NDTAKECNNPRRSM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432798
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432798
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37.01067	47.089001
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184.074554	75.043106
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230.063751	3939.758545
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432799
PEPMASS=207.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1cccc(N)c1
INCHI=InChI=1S/C12H18N2O/c1-9(2)6-7-14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7,13H2,1-2H3,(H,14,15)
INCHIAUX=GVLBLVWVHCBNSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432799
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432799
SCANS=6335
29.013693	70.657455
39.023117	411.117065
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44.012844	4148.782715
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78.032196	151.020813
86.095573	84.869568
91.055099	109.330833
91.988365	32.589481
92.03363	75.298447
92.049774	40751.234375
92.061325	113.62175
93.056343	1144.135254
93.069206	64.759491
94.05484	125.472801
94.065147	75879.3125
94.076096	125.23291
94.224197	45.567287
103.054138	55.102528
105.043045	126.79567
106.062424	45.768784
110.057327	52.265343
118.989883	40.290527
119.045235	39.595318
119.058571	13599.383789
120.042679	58015.503906
120.064613	117.930038
120.081841	24.217979
136.111328	156.273209
147.089737	2235.921387
165.016861	89.663139
165.100647	28190.304688
207.149368	5621.555664
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432800
PEPMASS=255.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2cccc(N)c2)cc1
INCHI=InChI=1S/C16H18N2O/c1-11(2)12-6-8-15(9-7-12)18-16(19)13-4-3-5-14(17)10-13/h3-11H,17H2,1-2H3,(H,18,19)
INCHIAUX=CDTVQBJYRNDEEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432800
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432800
SCANS=6337
65.038284	1604.792725
65.04882	108.617233
68.049065	54.852638
77.037598	754.369446
81.070641	45.617233
91.054573	131.790497
92.049683	11820.741211
92.059319	133.501404
92.059715	122.027779
93.071335	76.028717
94.064438	4272.240723
105.069443	47.588512
107.084839	113.854515
118.063347	87.117699
119.073074	209.357803
120.042473	14818.03125
120.047234	211.318985
120.055534	112.08992
134.094315	948.310669
162.092072	438.595032
195.091904	82.645012
213.102539	7105.661133
237.141144	73.557915
255.150223	1662.51709
255.157043	382.378601
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432801
PEPMASS=109.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(N)C=CN=C1
INCHI=InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)
INCHIAUX=VGJLGPCXUGIXRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432801
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432801
SCANS=6338
22.525675	23.0
26.67745	26.0
32.329407	35.0
36.299686	38.0
39.022766	196.0
40.650055	34.0
42.03495	86.0
42.086784	44.0
43.383232	29.0
49.884125	33.0
50.013828	85.0
51.022285	89.0
51.480717	34.0
52.017319	128.0
52.030128	141.0
53.118999	34.0
53.283806	24.0
53.50948	23.0
54.577919	23.0
55.931824	52.0
57.934441	67.0
62.929111	572.0
65.037582	270.0
65.041809	107.0
66.020256	84.0
67.031044	81.0
67.040154	821.0
67.051239	106.0
68.037544	184.0
71.92878	23.0
72.93705	222.0
77.035568	69.0
77.039032	51.0
78.032959	94.0
78.042549	77.0
79.054306	54.0
80.045044	298.553711
80.048874	352.0
80.361565	31.0
86.871841	23.0
92.050148	250.0
93.046379	180.0
93.059258	81.0
93.073532	30.0
94.052849	1485.651001
95.075317	84.0
106.06424	96.0
106.598534	23.0
108.066017	148.0
108.079659	130.0
109.075096	1979.693604
126.312271	31.0
129.110931	24.0
129.195023	38.0
133.560226	40.0
134.920593	39.0
155.221817	27.0
177.503952	23.0
178.421417	23.0
182.889389	31.0
185.091064	24.0
186.830872	32.0
209.580017	34.0
223.3022	33.0
242.088882	34.0
248.530045	23.0
257.364807	24.0
263.045258	27.0
266.920959	32.0
302.790405	23.0
307.561462	25.0
315.890015	25.0
368.242615	26.0
371.628082	25.0
399.066467	25.0
412.603699	33.0
417.232117	25.0
424.486359	30.0
425.794434	27.0
435.649628	42.0
466.39447	24.0
466.865479	31.0
472.960968	30.0
491.731934	32.0
513.892212	25.0
535.170532	27.0
550.500793	26.0
571.247253	24.0
580.573914	29.0
621.887207	24.0
638.003418	29.0
693.345032	31.0
708.314514	35.0
717.162598	61.0
722.425171	31.0
724.428772	25.0
804.561218	33.0
815.236938	34.0
980.417542	25.0
1000.601257	26.0
1040.433228	27.0
1118.928101	24.0
1148.872192	24.0
1219.061523	31.0
1226.724731	24.0
1272.232422	26.0
1290.754028	49.0
1297.657715	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432802
PEPMASS=221.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1cccc(N)c1
INCHI=InChI=1S/C13H20N2O/c1-2-3-4-5-9-15-13(16)11-7-6-8-12(14)10-11/h6-8,10H,2-5,9,14H2,1H3,(H,15,16)
INCHIAUX=XFUXJXDAQPGUTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432802
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432802
SCANS=6339
21.361488	79.0
22.024151	24.0
27.670626	24.0
31.523272	25.0
34.11272	28.0
34.740856	22.0
34.79089	25.0
42.573399	37.0
43.029133	89.0
46.865643	23.0
47.899349	32.0
52.028721	101.0
52.030857	58.0
53.038002	129.0
53.386868	23.0
55.054237	69.0
57.032402	143.0
57.799355	26.0
58.06596	92.0
72.955032	29.0
74.524178	35.0
77.037331	49.0
79.042572	420.895721
79.050827	33.0
79.053459	195.0
81.069672	850.494324
81.156952	88.0
85.029587	112.0
92.047531	91.0
95.084015	59.0
96.043633	25.0
96.055229	59.0
99.614967	22.0
107.048264	126.0
107.058838	2576.071777
107.074806	128.0
107.085014	88.0
108.067101	252.0
115.05378	79.0
118.038231	52.0
119.009697	148.0
119.048012	91.0
121.072868	97.0
123.0765	90.0
123.089836	10292.436523
123.09716	305.120361
124.087776	62.0
124.848404	25.0
133.101135	100.0
133.26738	26.0
136.215363	29.0
139.110657	109.0
149.044632	54.0
149.106064	62.0
149.631836	27.0
151.071579	45.0
151.082489	100.0
151.089767	60.0
162.094391	78.0
162.607346	33.0
162.743256	24.0
165.736359	25.0
177.09935	100.0
177.121674	58.0
195.23407	28.0
199.952591	25.0
208.427475	26.0
209.080414	30.0
221.153259	96.0
221.163803	1870.494995
221.634811	56.0
222.124252	70.0
222.170837	147.0
222.209549	46.0
222.344894	35.0
222.70993	31.0
233.851517	32.0
357.699493	31.0
389.321167	29.0
434.873749	24.0
434.892273	27.0
531.024658	27.0
553.02948	38.0
563.480225	31.0
568.501099	28.0
637.35083	27.0
686.85498	33.0
715.174561	33.0
718.169922	27.0
723.178772	23.0
757.005798	30.0
777.720398	24.0
784.860596	27.0
808.88562	29.0
814.189514	30.0
836.006348	27.0
839.744873	35.0
875.990662	44.0
914.978149	25.0
938.689331	35.0
1014.840027	35.0
1019.037292	27.0
1073.093506	33.0
1117.354736	27.0
1147.157593	26.0
1219.048218	35.0
1223.033691	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432803
PEPMASS=241.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(NC(=O)c2cccc(N)c2)cc1
INCHI=InChI=1S/C15H16N2O/c1-2-11-6-8-14(9-7-11)17-15(18)12-4-3-5-13(16)10-12/h3-10H,2,16H2,1H3,(H,17,18)
INCHIAUX=ZUWORONHNWRHKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432803
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432803
SCANS=6340
34.415359	80.0
37.157776	22.0
39.02206	193.0
39.825157	25.0
40.701668	34.0
41.323437	24.0
53.037781	91.0
61.857414	78.0
65.038048	4065.098145
65.380455	37.0
66.0326	160.0
66.039513	82.0
67.05368	99.0
75.661346	21.0
77.037933	1574.0
79.053223	121.0
84.047081	72.0
88.02153	62.0
91.052689	90.0
91.05526	123.0
91.9879	83.0
91.999252	25.0
92.011559	48.0
92.049446	21707.869141
92.05793	82.0
92.495766	27.0
92.924606	64.0
93.055092	242.45961
93.069725	649.492188
93.219231	39.0
94.064911	5009.900879
94.070831	43.0
94.07753	60.0
94.893616	33.0
95.30925	28.0
102.302338	21.0
103.053131	142.0
104.999229	30.0
105.032593	90.0
105.069008	563.0
110.060074	98.0
111.06221	71.0
111.07885	121.0
112.110146	134.0
112.331215	21.0
112.445221	20.0
115.054825	29.0
117.06691	65.0
118.593063	35.0
120.042488	21706.0
120.054504	83.0
120.059914	54.0
120.079124	2235.579102
120.203743	37.0
120.488403	30.0
120.974083	44.0
121.00013	31.0
121.067429	71.0
123.077583	50.0
128.680817	21.0
133.073807	44.0
148.073837	1215.0
151.055801	111.0
165.463348	23.0
172.472382	29.0
179.086349	92.0
183.061615	35.0
193.072754	46.0
196.028992	67.0
196.102219	62.0
197.12883	58.0
223.124374	361.0
234.29985	21.0
237.163101	22.0
241.134033	2296.668213
242.022934	85.0
242.131927	115.0
265.493042	21.0
291.196014	22.0
382.170685	21.0
385.294006	25.0
390.488129	20.0
414.373352	23.0
439.782288	28.0
451.045135	21.0
508.930054	33.0
513.340027	21.0
560.22467	30.0
594.182556	23.0
599.52179	21.0
613.911438	23.0
631.151062	33.0
665.384155	35.0
753.887024	21.0
796.479675	25.0
875.514648	26.0
988.519348	21.0
995.134766	31.0
999.858887	24.0
1078.708374	27.0
1138.552002	27.0
1151.787109	23.0
1171.800171	26.0
1249.84082	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432804
PEPMASS=165.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cccc(N)c1
INCHI=InChI=1S/C9H12N2O/c1-11(2)9(12)7-4-3-5-8(10)6-7/h3-6H,10H2,1-2H3
INCHIAUX=LZPLRAXAVPPVSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432804
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432804
SCANS=6342
51.023075	67.040718
65.037735	211.166412
75.022743	137.770813
77.038124	231.341125
92.050262	497.371246
94.065086	186.931808
103.017235	117.624863
118.420845	16.363598
120.044197	103.920288
165.099106	53.702148
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432805
PEPMASS=360.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cccc(N)c3)cc2)cc1
INCHI=InChI=1S/C21H21N5O/c1-26(2)20-12-10-19(11-13-20)25-24-18-8-6-17(7-9-18)23-21(27)15-4-3-5-16(22)14-15/h3-14H,22H2,1-2H3,(H,23,27)
INCHIAUX=FQNGNDRFXRCIRM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432805
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432805
SCANS=6343
92.051247	145.897049
105.069267	2399.572998
120.043274	986.469482
184.074142	157.528198
239.083176	4957.04541
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432806
PEPMASS=309.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(N)c1
INCHI=InChI=1S/C16H15F3N2O/c1-21(15(22)12-3-2-4-14(20)9-12)10-11-5-7-13(8-6-11)16(17,18)19/h2-9H,10,20H2,1H3
INCHIAUX=PRPPZQXVVCNYHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432806
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432806
SCANS=6344
58.028965	160.213226
65.037987	132.362549
65.038315	624.250183
73.06398	120.850708
75.023193	122.102036
77.03949	46.551018
79.05526	133.75618
83.02906	291.896301
89.038857	184.054214
92.04953	7207.446777
93.047981	100.932861
93.05722	1151.548706
94.065086	83.204613
95.029198	149.464005
99.023552	320.001099
101.058296	105.008057
106.063942	1349.832764
109.043648	7603.891113
118.051048	1203.116455
119.028114	329.298645
120.003174	33.094524
120.042892	19130.886719
120.048019	70.401726
120.056641	54.779263
121.060379	60.842644
132.040649	94.41729
132.078598	61.819016
133.067505	264.833496
133.074036	3388.165039
134.057907	339.521454
139.032501	1291.197388
147.034027	546.910583
149.069061	636.798706
159.039978	48896.074219
159.05307	136.480682
163.084641	741.423157
181.083084	92.236305
182.090958	55.149845
192.080643	58.653599
209.084412	223.456497
212.085571	180.379196
212.093033	127.772301
232.094818	881.25415
250.08847	107.802895
252.101776	1708.334106
258.075012	1626.02356
260.068176	92.28302
261.057465	268.050262
269.101685	74.519875
269.109497	242.52739
278.08252	633.967224
289.11673	176.952194
289.124512	71.834587
309.124725	13406.506836
309.143738	75.646088
310.139984	83.937172
310.15036	60.771751
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432807
PEPMASS=287.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_2,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2cccc(N)c2)c(OC)c1
INCHI=InChI=1S/C16H18N2O3/c1-20-14-7-6-12(15(9-14)21-2)10-18-16(19)11-4-3-5-13(17)8-11/h3-9H,10,17H2,1-2H3,(H,18,19)
INCHIAUX=DUVWXKMTPIDYJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432807
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432807
SCANS=6345
21.852692	23.0
23.144274	24.0
25.713947	22.0
26.316341	27.0
27.091339	21.0
38.97728	21.0
47.7131	29.0
60.141281	22.0
63.167225	23.0
65.038429	270.0
67.052872	54.0
72.043495	64.0
77.038574	1679.340576
78.045525	335.626312
78.046661	414.373688
80.535927	35.0
89.037453	86.0
91.05471	3890.927734
91.061707	216.0
91.069542	51.0
92.049255	554.39502
92.051811	315.271637
93.070702	90.0
97.428299	26.0
105.03196	166.0
106.03894	510.308929
106.064461	406.0
108.89769	25.0
115.040016	117.0
119.048004	65.0
119.86216	94.0
120.041847	1905.275269
120.874275	59.0
121.029442	56.0
121.05658	83.0
121.06263	9205.168945
121.076118	75.0
122.07122	93.0
124.052605	64.0
125.678818	25.0
126.787361	25.0
128.69873	67.0
129.021286	29.0
136.072601	62.0
139.073822	236.0
141.067917	106.0
149.059067	43.0
150.684937	106.0
150.94426	26.0
151.073456	14430.698242
151.088348	130.0
152.115128	27.0
152.135803	49.0
159.027496	79.0
170.152924	95.0
171.034424	71.0
175.111664	46.0
183.093658	58.0
202.491608	29.0
207.728607	23.0
209.066147	75.0
227.081482	141.0
229.103195	81.0
239.086182	41.0
245.070297	54.0
245.133636	58.0
245.142914	61.0
250.337799	23.0
260.0979	37.0
277.870392	28.0
282.503113	25.0
285.149475	31.0
286.238495	93.0
287.177612	168.898544
288.087769	63.0
297.900024	30.0
314.366272	25.0
321.889465	25.0
336.673828	27.0
337.55426	23.0
351.532837	23.0
396.475006	29.0
438.465271	23.0
454.925781	25.0
503.354156	26.0
522.485352	23.0
615.802673	31.0
670.093323	24.0
679.150024	27.0
699.109314	24.0
717.421814	50.0
770.673035	22.0
818.220459	22.0
845.091431	22.0
850.840637	33.0
881.105591	31.0
929.780884	30.0
998.365051	24.0
1005.704651	23.0
1027.812012	27.0
1089.845581	34.0
1118.621582	25.0
1133.60022	37.0
1173.323975	22.0
1268.705444	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432809
PEPMASS=243.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2cccc(N)c2)cc1
INCHI=InChI=1S/C14H14N2O2/c1-18-13-7-5-12(6-8-13)16-14(17)10-3-2-4-11(15)9-10/h2-9H,15H2,1H3,(H,16,17)
INCHIAUX=LWJRUDWWISWNHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432809
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432809
SCANS=6348
65.037842	1953.944458
66.034332	65.633469
77.038445	806.742065
79.017143	77.0
92.049583	12576.202148
94.064987	4581.922363
95.048706	734.87323
120.042786	12718.429688
122.058319	3930.876221
123.065147	157.237518
150.052216	173.870926
187.012421	66.594414
210.07518	87.613556
243.113525	1700.592773
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432811
PEPMASS=190.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=FC(C1=CC=C(C=C1)CNC)(F)F
INCHI=InChI=1S/C9H10F3N/c1-13-6-7-2-4-8(5-3-7)9(10,11)12/h2-5,13H,6H2,1H3
INCHIAUX=YMSMEZAYZIYFGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432811
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432811
SCANS=6350
39.022324	240.541641
41.037788	96.636581
42.033157	112.092262
44.997421	102.810432
50.014332	296.171631
51.022228	560.169983
51.024124	263.870575
52.018719	51.728939
53.039227	92.319252
61.005966	26.392906
65.038307	956.99707
67.040176	118.627678
73.046387	76.060097
74.014839	72.557159
75.02195	248.410263
77.038101	10398.046875
78.033287	118.621216
78.045563	494.052948
79.053871	3878.106934
80.048836	189.090652
81.034332	45.674797
89.001724	37.380173
89.038452	1672.349609
90.046661	2248.7229
91.049477	82.20256
91.054413	5773.512207
91.060669	195.197021
92.050323	44.728237
93.068794	50.36208
95.048691	107.676064
101.037041	146.858154
102.032547	103.798752
102.045288	854.029907
103.042114	74.636635
103.053131	6805.737793
104.048286	903.949585
104.060654	223.190765
105.030479	31.399668
105.036591	63.283516
105.042084	93.115227
105.069023	2717.258545
106.064064	3453.428955
107.049278	54.218845
114.043129	81.166321
114.046539	79.511398
115.05265	3137.561035
116.047791	1763.060181
116.060692	175.619949
116.063728	69.027473
117.004929	36.485367
117.028862	56.018196
117.055771	12713.447266
117.068558	2021.485107
118.05677	277.216888
118.069077	106.163879
118.074303	56.01334
119.032928	51.857258
119.08139	202.05751
120.076889	224.137268
121.025406	73.471237
121.027771	231.481171
122.058197	516.889709
126.046898	77.058823
127.052048	2250.513184
128.047302	2194.181152
128.059891	3343.298828
128.069702	51.472965
128.077988	34.44241
129.040237	81.348198
129.055405	4631.244629
129.099319	65.770996
130.035294	21.32963
130.054596	85.048767
130.06311	28571.847656
130.07074	89.300591
130.076416	20.684725
131.047028	533.343018
131.061646	171.473373
132.040466	93.083168
132.067276	87.392578
133.0121	139.790543
133.050232	157.971695
135.042664	163.801102
142.06366	553.507629
143.062546	49.693485
143.070969	3239.7146
144.042358	1455.559814
144.078949	30108.302734
144.091324	79.250862
144.411011	42.382507
145.062973	311.823059
145.077179	63.677738
146.057632	349.547363
146.094543	12803.823242
148.038132	167.883881
148.074081	148.101242
149.056976	46.356239
150.052948	139.596573
150.053619	748.685791
154.061035	60.060913
157.050919	115.042076
157.072586	61.871742
158.057892	253.916397
161.045654	671.420959
162.090836	211.385605
172.074631	8176.650391
173.057556	71.21434
174.053925	8453.026367
188.070831	2919.098389
190.08606	18365.056641
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432812
PEPMASS=122.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432812
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432812
SCANS=6351
42.033978	112.345467
51.022541	33.882408
52.018402	47.484695
52.030617	282.489349
56.048893	14.366542
62.927902	23.838037
62.929192	37.469578
64.926971	102.203323
67.040985	50.723793
77.038872	12.931702
78.033768	226.955551
79.038795	29.514614
79.041298	2324.345459
79.292274	14.985518
80.049149	1259.412231
81.937508	48.066322
94.064362	15.233282
107.059433	5076.808105
108.055939	52.048756
108.067406	922.49115
123.089912	3798.253906
123.099915	27.399302
124.085587	117.280624
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432813
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432813
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432813
SCANS=6352
39.0228	323.290527
42.033691	282.545074
50.014915	59.602383
51.020973	103.48011
53.037781	47.421413
65.038124	8244.918945
65.044571	103.910194
66.034103	379.749847
68.0495	379.186951
75.022835	44.655781
77.038193	3691.917725
78.033325	193.740067
78.045883	243.091537
79.053566	1533.747192
80.048256	304.515472
82.063034	134.765564
90.033913	208.883133
91.054565	1997.043945
92.03978	64.085266
92.049568	32156.318359
92.062096	290.721405
92.479477	12.314391
93.040596	71.302483
93.045303	776.073792
93.058075	125.563309
93.069397	555.388489
94.065475	315.371887
95.049889	49.616768
96.042694	109.451935
103.052856	558.593445
104.047531	1788.23584
105.056099	3379.633545
106.064232	205.666382
107.048164	76.535728
108.043602	469.846802
108.079132	79.13665
110.05722	124.021584
116.047234	100.338257
117.05542	123.669006
118.050842	223.552216
118.054573	74.372292
118.062851	941.84668
119.058449	962.422424
120.053886	1129.124512
120.066132	230.801315
120.079147	8147.51709
120.085854	35.282204
133.073212	2761.839844
133.079865	61.220631
134.081238	1511.47583
148.086533	68.272118
167.075058	22.372904
181.072495	50.483948
196.08699	160.779907
197.105072	69.55014
207.033371	68.887573
208.028992	76.927025
211.121033	145.217957
212.130966	290.718658
240.141434	78.375053
241.14621	3742.21167
241.176453	56.928974
242.139984	104.393883
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432814
PEPMASS=176.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1=CC=C(C(F)(F)F)C=C1
INCHI=InChI=1S/C8H8F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
INCHIAUX=PRDBLLIPPDOICK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432814
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432814
SCANS=6353
25.098751	42.0
29.013161	112.0
39.023495	76.0
40.327988	39.0
40.903355	40.0
43.010365	112.0
43.042076	69.0
44.996048	80.0
47.067825	105.0
50.014542	86.0
51.022964	715.0
53.038506	67.0
54.07613	34.0
54.944473	90.0
57.05463	108.0
58.064163	536.877563
63.022232	92.0
65.959358	24.0
72.077522	128.0
73.645195	31.0
77.037964	3099.060791
77.047714	43.0
78.045189	87.0
78.049545	91.0
78.983513	321.0
79.054115	670.805237
79.061356	84.0
80.04789	106.0
84.076035	93.0
86.09742	134.0
87.099724	900.0
87.170082	29.0
87.326759	25.0
88.095612	82.0
89.038452	1041.54541
90.046898	1330.909302
90.98671	86.0
93.057381	234.0
93.069756	74.0
95.157135	26.0
101.074661	90.0
103.037109	29.0
103.053291	2641.70166
103.059143	25.0
103.510345	36.0
104.05043	243.0
105.069984	991.835022
105.128677	78.0
107.57666	38.0
112.622108	27.0
113.03817	39.0
114.66571	35.0
114.988167	73.0
115.038956	50.0
115.051994	3032.842285
115.071762	31.0
115.100342	48.0
116.046089	215.0
116.050323	182.0
116.062416	67.0
116.21978	72.0
117.047699	110.0
117.055634	5324.643066
117.070122	67.0
118.688721	29.0
119.969124	95.0
120.077217	34.0
120.93998	116.0
120.951302	94.0
120.954559	100.0
121.025101	90.0
122.94812	400.0
123.702301	44.0
128.046997	60.0
129.048187	68.0
129.051559	58.0
129.056152	575.0
129.101562	806.0
130.063293	10016.682617
130.097488	209.004135
130.10376	1712.0
130.300964	42.0
130.727036	30.0
130.990021	26.0
131.045364	73.0
131.079254	27.0
131.083008	174.0
132.079498	4335.782715
132.08429	60.0
133.128448	33.0
134.053314	33.0
138.948105	440.644745
138.958237	64.0
139.949554	498.996307
142.07756	39.0
144.044861	67.0
145.062698	58.0
149.936142	42.0
149.974808	31.0
156.041656	57.0
157.957962	79.0
157.962921	65.0
157.985245	47.0
158.058441	1697.0
161.047134	46.0
174.053741	535.756897
176.06955	1779.0
181.893997	27.0
244.355652	29.0
251.295715	27.0
453.659821	25.0
726.773193	25.0
884.520935	42.0
942.914062	27.0
1077.859619	29.0
1200.551025	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432815
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432815
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432815
SCANS=6354
28.01841	29.200314
29.013355	50.21925
30.033394	58.512676
31.990133	59.544044
31.99036	23.193562
37.007923	30.400942
39.022842	429.318939
41.002102	29.851889
41.038216	333.014893
42.033543	31.187637
43.054039	30.897057
44.049053	153.488281
53.012726	59.737728
57.934113	18.881001
58.064682	139.222687
72.080833	76.101334
74.094955	19.656307
74.096382	117.54644
102.124184	61.783604
102.127312	309.304016
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432816
PEPMASS=239.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)N2CCc3ccccc32)c1
INCHI=InChI=1S/C15H14N2O/c16-13-6-3-5-12(10-13)15(18)17-9-8-11-4-1-2-7-14(11)17/h1-7,10H,8-9,16H2
INCHIAUX=IMSWSKYWTRVQCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432816
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432816
SCANS=6355
65.038307	2092.735596
66.033096	95.622681
88.022629	326.69696
92.049515	7778.46582
120.042648	11356.014648
143.067566	77.539589
166.061569	513.496033
184.072372	235.693481
184.077209	222.672104
193.075287	292.565002
239.082916	261.909088
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432817
PEPMASS=271.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1
INCHI=InChI=1S/C17H22N2O/c18-15-3-1-2-14(7-15)16(20)19-17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10,18H2,(H,19,20)
INCHIAUX=YHCFEXGSXLTSHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432817
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432817
SCANS=6357
35.31665	32.0
41.039143	202.0
50.2234	25.0
50.934944	104.0
51.459499	28.0
54.246777	33.0
56.01247	1620.0
56.25034	56.0
59.904312	21.0
60.70578	25.0
62.671024	30.0
69.044518	90.0
69.991508	375.0
72.044334	104.0
77.74736	23.0
84.043228	897.380371
87.019714	169.0
92.048477	57.0
99.015213	107.0
99.018303	249.826569
99.020851	87.173431
114.993462	28.0
115.049545	69.0
120.042625	52.0
123.08963	114.0
125.033684	79.0
127.047554	1784.04541
127.053024	70.0
128.103943	53.0
130.084808	54.0
144.100525	67.0
157.800522	23.0
158.054718	119.0
160.425415	28.0
164.443207	25.0
170.053925	745.906921
171.981628	79.0
190.780365	31.0
195.698975	24.0
197.829086	25.0
198.087021	4207.92627
198.120636	35.0
198.740555	25.0
211.12709	27.0
216.099503	40.0
225.125488	87.0
226.079926	33.0
226.119415	9054.008789
226.1306	62.095505
227.116684	53.0
229.816162	27.0
239.122803	78.0
248.374603	23.0
271.180878	825.950012
272.200531	74.0
279.945038	24.0
287.878479	21.0
389.850891	27.0
393.328156	25.0
401.514343	28.0
428.75177	20.0
527.510925	35.0
533.211853	20.0
581.466003	22.0
709.95697	25.0
720.525146	27.0
812.596802	30.0
857.207214	21.0
858.871948	30.0
1037.091431	25.0
1038.493164	34.0
1043.220215	43.0
1082.435059	25.0
1165.395264	22.0
1186.980103	30.0
1201.593994	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432818
PEPMASS=241.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)NCCc2ccccc2)c1
INCHI=InChI=1S/C15H16N2O/c16-14-8-4-7-13(11-14)15(18)17-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,16H2,(H,17,18)
INCHIAUX=RUCCIRQTLQFVOM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432818
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432818
SCANS=6358
65.038109	945.961853
77.038246	6366.489258
79.05378	4370.589844
92.04966	4897.069824
94.065178	11726.635742
103.053093	3880.82666
105.032524	119.556007
105.068939	26206.123047
120.042641	8237.322266
137.068832	2664.39624
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432820
PEPMASS=363.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
INCHI=InChI=1S/C16H12F6N2O/c17-15(18,19)11-4-9(5-12(7-11)16(20,21)22)8-24-14(25)10-2-1-3-13(23)6-10/h1-7H,8,23H2,(H,24,25)
INCHIAUX=IOZPLAIDXHBYLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432820
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432820
SCANS=6361
65.038582	121.862778
77.038048	2109.283447
81.069321	61.14822
92.049332	2889.748047
92.056976	48.792294
93.069862	94.856903
94.002045	62.521236
94.055977	37.234535
94.065178	16607.728516
94.076096	104.974754
94.137321	21.418846
95.049767	47.547405
95.069458	195.704987
106.062485	84.371094
115.072975	55.625965
119.059128	732.1521
119.063858	53.012871
120.042526	7846.65332
121.099342	60.627903
123.078148	89.380226
127.033028	231.881897
127.071907	42.143154
136.060257	390.017212
136.060669	476.117554
138.025635	136.462097
158.028824	63.339733
158.035156	134.854889
177.031036	1173.885254
187.01712	351.845093
191.143692	20.562307
205.028412	71.857536
207.022064	698.601257
219.140442	68.285934
223.129745	44.572609
227.015533	54.192665
227.030167	17979.662109
227.04451	141.176163
251.046509	136.343521
258.050934	53.824425
273.189545	42.275021
280.078552	137.858429
294.059265	43.16272
300.079529	140.550659
300.087769	239.21788
303.078583	492.813416
320.091949	182.006332
320.095612	51.405766
323.086304	149.965042
343.090668	1181.430664
344.086761	53.253399
363.073212	105.660477
363.09671	12096.019531
364.127045	43.907761
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432821
PEPMASS=227.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)NCc2ccccc2)c1
INCHI=InChI=1S/C14H14N2O/c15-13-8-4-7-12(9-13)14(17)16-10-11-5-2-1-3-6-11/h1-9H,10,15H2,(H,16,17)
INCHIAUX=JJLMPFXNGNFLNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432821
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432821
SCANS=6362
33.904995	21.0
34.876492	23.0
38.014931	94.0
39.022335	356.0
39.024731	35.0
41.037876	99.0
48.183846	23.0
56.011566	99.0
60.104561	40.0
62.651497	22.0
63.023575	240.0
64.942398	91.0
65.038315	2441.0
65.046608	71.0
65.972984	28.0
67.05368	90.0
70.822639	48.0
79.052582	35.0
81.069862	64.0
82.863586	23.0
83.046913	48.0
84.044373	125.0
85.748047	129.0
90.881348	80.0
90.983887	84.0
91.05468	34175.234375
91.065781	67.0
91.080841	30.0
91.7808	29.0
92.050232	1034.034058
92.060333	130.346268
92.26535	32.0
92.43885	46.0
92.629608	31.0
92.904221	33.0
94.066048	71.0
95.065735	108.0
95.072464	98.0
96.866249	39.0
105.069008	88.0
107.036018	103.0
111.012314	53.0
114.949028	83.0
119.058769	202.0
120.043213	1918.0
120.093437	38.0
131.055527	55.0
132.067276	38.0
138.060608	106.0
144.093414	84.0
145.047256	62.0
149.072327	39.0
149.130157	59.0
155.071915	42.0
158.100616	91.0
160.466644	21.0
163.86673	26.0
164.93959	125.0
166.075699	35.0
176.966751	69.0
183.076309	34.0
184.072296	76.0
184.111115	79.0
188.970673	97.0
209.16745	84.0
211.022446	88.0
211.86467	32.0
223.62088	27.0
226.131851	53.0
227.119278	285.75
228.073837	22.0
290.470795	21.0
305.776672	25.0
384.434631	22.0
419.318726	27.0
436.92337	28.0
447.210358	29.0
505.621246	25.0
507.453217	42.0
515.360657	25.0
548.068298	22.0
556.040649	25.0
565.076294	25.0
661.909546	29.0
697.771606	31.0
924.511414	29.0
944.63269	29.0
975.653687	23.0
979.429504	32.0
1022.700378	22.0
1070.561035	21.0
1119.034058	27.0
1146.171997	26.0
1209.829956	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432822
PEPMASS=231.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
INCHI=InChI=1S/C13H11FN2O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,15H2,(H,16,17)
INCHIAUX=UQDXYYVYLAFUPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432822
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432822
SCANS=6364
65.038101	2190.457764
66.033539	97.371147
75.022064	83.861076
77.038071	1046.083496
83.028763	969.395264
84.080856	116.45636
84.959129	76.212082
91.052689	86.741608
92.049477	7718.706543
94.064751	3953.650146
95.028183	273.544495
110.038971	1718.7771
120.042587	9084.760742
129.099472	129.940262
138.032379	701.957825
194.90741	172.887939
202.100052	70.152351
230.128036	125.262894
231.093735	684.321167
538.512695	23.351007
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432823
PEPMASS=229.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)Nc2ccc(O)cc2)c1
INCHI=InChI=1S/C13H12N2O2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8,16H,14H2,(H,15,17)
INCHIAUX=JWKHGQGMYPBLGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432823
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432823
SCANS=6365
25.379812	25.0
26.957466	49.0
28.260235	32.0
29.238941	21.0
29.793756	26.0
32.351303	26.0
35.659328	23.0
38.52277	23.0
41.917976	31.0
56.012306	82.0
71.762375	34.0
72.664566	26.0
80.046127	121.0
80.048775	60.0
82.407944	21.0
84.959541	48.0
85.084183	132.0
92.047493	288.685669
92.050415	614.314331
94.065628	207.0
95.092667	21.0
99.006378	73.0
108.041748	107.0
120.04248	650.0
120.046951	45.0
129.099762	98.0
132.925888	71.0
134.065887	21.0
145.03656	51.0
151.374908	21.0
156.438797	25.0
158.059677	25.0
165.665237	24.0
188.035904	94.0
189.500031	23.0
190.761276	26.0
211.111313	58.0
213.428711	23.0
226.713882	21.0
230.128891	83.0
230.136383	79.0
249.930511	23.0
283.607025	27.0
353.166351	39.0
395.944763	26.0
520.12677	21.0
601.915894	58.0
606.6698	25.0
633.552856	21.0
645.707764	24.0
749.123901	25.0
772.857666	25.0
801.036255	23.0
806.731934	23.0
848.215027	29.0
865.773438	33.0
898.38147	24.0
952.676697	29.0
955.849548	26.0
1009.723145	23.0
1067.093506	21.0
1101.288696	44.0
1222.381714	21.0
1238.436646	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432824
PEPMASS=213.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Nc1cccc(C(=O)Nc2ccccc2)c1
INCHI=InChI=1S/C13H12N2O/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h1-9H,14H2,(H,15,16)
INCHIAUX=KPSPULPPMWHXGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432824
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432824
SCANS=6366
27.445826	23.0
31.286058	70.0
41.039772	56.0
51.022842	232.0
55.314442	21.0
59.071762	103.0
63.920719	84.0
65.03228	22.0
65.03791	1647.569824
65.303101	35.0
67.05368	98.0
67.635056	21.0
76.928246	58.0
77.037941	3119.11792
77.042519	130.0
77.048386	160.0
79.054092	175.0
84.042557	92.0
84.958397	133.0
88.432152	36.0
91.042244	70.0
92.049622	8217.210938
92.056046	81.0
92.06456	53.0
93.054207	76.973358
94.065224	1363.161011
94.381119	30.0
95.038795	109.0
95.048416	30.0
103.739334	25.0
108.041748	42.0
109.290314	23.0
110.058014	77.0
112.073082	50.0
116.385765	21.0
119.037239	79.0
120.04258	7772.521973
120.057762	71.0
121.050758	173.0
123.011925	93.0
125.300812	21.0
127.040787	65.0
128.061508	26.0
128.949585	92.0
130.036423	47.0
140.089905	86.0
140.99678	202.0
141.195679	27.0
146.051941	23.0
152.012924	49.0
154.133377	46.0
155.085434	52.0
158.025925	174.0
164.034775	106.0
171.305527	23.0
178.744537	21.0
182.768036	21.0
184.095047	47.0
194.791748	21.0
195.092087	46.0
195.116898	54.0
196.09671	73.0
206.924469	41.0
212.093079	34.0
213.103043	228.305267
213.116013	71.0
214.086548	85.0
222.381668	23.0
233.495544	22.0
247.377258	27.0
260.55481	21.0
302.919281	23.0
350.756317	22.0
380.981567	23.0
408.439789	23.0
421.126862	22.0
442.974457	21.0
454.481873	27.0
506.142731	23.0
517.403137	24.0
526.844849	23.0
571.771057	33.0
610.062256	21.0
644.171753	23.0
644.880615	37.0
657.386047	23.0
669.562195	21.0
675.621643	29.0
926.005981	25.0
935.231262	26.0
1046.990356	33.0
1058.813477	21.0
1103.326294	27.0
1188.112305	32.0
1217.942627	21.0
1233.542236	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432825
PEPMASS=122.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N)C1=CC=CC=C1
INCHI=InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
INCHIAUX=KXDAEFPNCMNJSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432825
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432825
SCANS=6368
24.621552	30.0
26.560881	28.0
37.007568	41.0
39.022263	144.0
42.008739	79.0
45.978867	302.008484
47.624542	100.0
47.710377	66.0
49.006992	238.0
49.947575	110.0
50.00338	35.0
50.014664	819.304321
51.01173	88.0
51.022358	4811.5625
51.190884	77.0
51.657875	27.0
51.811165	33.0
51.97678	27.0
52.02018	101.0
52.446617	27.0
52.752895	35.0
53.037785	505.0
53.940533	42.0
53.994896	91.0
55.017635	118.0
55.040554	115.0
55.041821	148.0
55.052773	68.0
60.972832	48.0
60.987404	345.0
61.973103	130.0
62.970547	123.0
62.980293	140.455795
62.982677	504.927856
63.023014	102.0
67.054489	64.0
69.93364	144.0
74.015961	116.0
76.983643	28.0
76.996628	31.0
77.023468	96.0
77.03833	15191.813477
77.136086	33.0
78.03244	1195.115723
78.03614	205.884277
78.044357	253.117233
78.046928	260.0
78.126274	41.0
78.999954	37.0
79.041168	10409.400391
79.053459	29.0
79.115753	30.0
80.981941	59.0
81.042328	42.0
81.068977	71.0
82.063454	70.0
85.9263	114.0
85.935448	30.0
90.032188	103.0
90.990242	115.0
91.05542	65.0
91.058243	108.0
92.035217	52.0
92.151672	37.0
93.056427	74.0
93.222099	39.0
95.049011	186.0
103.92733	119.0
103.96656	33.0
104.010414	91.0
104.048935	9144.279297
104.063156	42.0
104.066177	35.0
105.016426	71.0
105.042717	80.0
105.045937	142.0
105.056923	383.311462
105.066986	56.0
105.780144	29.0
107.059372	20116.863281
107.454926	40.0
107.860306	73.0
107.866455	29.0
108.176132	44.0
111.610855	27.0
115.706604	35.0
122.055183	88.0
122.059059	530.789734
123.034904	67.0
123.079781	109.0
123.090126	14074.111328
123.315231	29.0
123.654022	36.0
124.219704	32.0
132.378143	30.0
175.212219	34.0
184.013397	37.0
229.759323	31.0
258.118896	39.0
340.723114	31.0
695.872864	45.0
697.961914	35.0
733.681519	33.0
818.88385	50.0
918.081604	28.0
1056.400635	29.0
1206.911255	29.0
1251.219116	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432826
PEPMASS=138.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-aminobenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=CC(N)=C1
INCHI=InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
INCHIAUX=XFDUHJPVQKIXHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432826
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432826
SCANS=6369
31.988958	429.504669
35.467632	81.510971
35.999329	268.710876
37.007111	7249.307617
37.01075	142.86026
38.002342	288.124847
38.009388	276.11618
38.021122	119.364113
38.132179	70.056778
38.238628	73.880295
38.558971	78.215179
38.984325	72.562645
39.008537	97.986603
39.012444	153.349152
39.016869	284.704437
39.022816	66609.242188
39.030334	357.517731
39.180489	99.627396
39.548	82.140533
40.030285	293.974518
41.038376	611.059509
43.988987	202.425674
44.996693	1653.747803
49.007114	254.795258
50.014874	6648.624023
51.011036	110.824242
51.017002	148.28418
51.022675	30427.390625
51.993843	1426.264771
52.018478	200.998932
53.002033	5772.499512
53.038052	365.616913
53.997265	775.534607
54.033386	638.694153
55.016724	112.590111
61.006756	502.711395
62.015018	523.113953
63.022469	1510.213623
64.926712	80.795006
65.001282	279.949066
65.003654	145.686447
65.013596	88.54348
65.025749	555.25
65.032608	98.410606
65.038292	129169.835938
65.047501	877.520325
65.252441	217.365753
65.262024	218.623001
66.033661	1088.106323
66.045815	8205.881836
66.054611	98.784126
67.049019	521.843079
67.053612	2510.950928
67.055511	75.29969
67.988953	2043.43689
71.012482	69.394157
73.00721	417.822021
74.003136	83.502144
74.014717	15154.166992
75.01091	208.83342
75.022591	85284.25
76.97422	85.808228
76.994514	66.345398
77.003807	95.941132
77.010544	75.752647
77.021568	76.655952
77.026436	337.730621
77.031532	335.577301
77.038315	177219.0
77.048943	2568.349365
77.270515	451.445404
77.281448	513.134766
78.033257	2001.338989
80.025024	734.377319
81.034134	407.207886
83.011856	80.473183
89.002312	290.976257
90.032654	167.467026
90.035751	97.117477
91.041481	279.614502
92.020576	93.410149
92.025276	1000.643005
92.035492	131.685364
92.049889	85554.226562
92.061096	101.963737
93.033844	20593.361328
93.046318	214.009674
93.057472	75317.085938
94.053162	96.037865
94.060501	655.865234
94.065155	87114.039062
94.076889	261.229095
95.04908	842.709839
95.059532	100.262062
95.062645	132.611465
96.051704	133.67421
97.028015	101.982002
103.017159	11759.751953
105.043884	557.917053
107.011528	253.753159
109.051437	237.937805
110.058838	313.050507
111.042633	338.193176
120.042908	25339.439453
120.96376	69.351723
121.026863	57850.4375
121.039589	1526.512085
137.045441	1982.166382
137.051147	96.859764
138.031158	136.022385
138.042404	169.26622
138.053177	100911.53125
138.067459	379.855377
139.037994	359.309387
149.033234	1437.406006
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432827
PEPMASS=86.0594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-pyrrolidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C1NCCC1
INCHI=InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
INCHIAUX=HNJBEVLQSNELDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432827
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432827
SCANS=6370
38.016151	85.0
40.341774	26.0
110.406067	21.0
185.639236	33.0
190.5392	21.0
194.574234	24.0
222.047791	24.0
223.668106	22.0
292.782562	24.0
312.72226	22.0
314.156403	26.0
345.755463	23.0
390.219147	21.0
403.131195	29.0
427.859436	21.0
479.361847	27.0
506.520172	21.0
555.268494	21.0
602.945129	21.0
686.324951	21.0
738.475952	22.0
740.45874	21.0
833.098999	22.0
839.181702	23.0
865.355469	23.0
883.849121	34.0
925.411621	29.0
964.229004	38.0
992.525208	38.0
1003.396912	35.0
1122.079346	20.0
1148.645142	21.0
1227.47168	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432828
PEPMASS=137.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hypoxanthine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC1=C2NC=NC2=NC=N1
INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432828
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432828
SCANS=6371
21.486624	22.0
24.899445	33.0
37.008167	42.0
39.022881	148.0
39.025051	104.0
44.997372	103.0
47.108448	25.0
53.044254	72.0
63.020668	50.0
65.037712	630.469055
66.805061	24.0
74.457756	23.0
78.034729	75.0
78.330482	27.0
80.047615	151.0
91.041672	312.0
92.049568	1780.917358
95.738342	35.0
105.246063	21.0
109.052185	32.0
117.25808	21.0
120.040863	317.69751
120.043427	734.831421
120.046761	121.471085
137.044678	501.0
151.84874	25.0
169.890457	27.0
175.906433	21.0
177.53688	26.0
193.038483	21.0
195.436798	23.0
342.691101	21.0
367.073578	21.0
410.426239	25.0
423.868744	23.0
434.034698	21.0
442.95163	44.0
468.5513	22.0
485.033905	27.0
541.6474	21.0
556.238403	22.0
628.508972	22.0
670.974854	22.0
725.273804	21.0
737.585999	23.0
766.116516	20.0
773.453064	25.0
836.808228	21.0
851.473938	23.0
904.237671	23.0
971.156311	25.0
1000.807617	23.0
1042.0	25.0
1042.156006	31.0
1086.886841	26.0
1127.55249	27.0
1158.876831	22.0
1186.830566	23.0
1202.373901	35.0
1299.06604	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432829
PEPMASS=177.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_acrylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(=O)NC(=O)c1ccccn1
INCHI=InChI=1S/C9H8N2O2/c1-2-8(12)11-9(13)7-5-3-4-6-10-7/h2-6H,1H2,(H,11,12,13)
INCHIAUX=UZNGKBJSMBTXEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432829
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432829
SCANS=6373
22.170273	21.0
34.858978	21.0
37.005718	36.0
37.011723	89.0
40.356125	23.0
48.27282	26.0
50.015095	432.0
51.022507	1932.0
51.423988	21.0
62.781796	22.0
65.653389	67.0
66.034492	96.0
72.343369	68.0
76.01767	85.0
77.933365	86.0
78.033607	30467.292969
78.038795	62.0
78.10331	27.0
78.127724	31.0
78.153893	27.0
78.415794	21.0
78.5233	33.0
78.553902	27.0
78.940033	39.0
79.031227	79.0
79.7257	63.0
80.232193	52.0
83.603195	28.0
93.707214	29.0
96.044197	707.0
98.050507	77.0
103.321907	23.0
106.028519	2726.340088
106.458344	24.0
107.035126	130.253296
119.062531	65.0
120.951843	71.0
125.284775	22.0
130.54483	22.0
140.947525	88.0
149.033859	78.0
162.610764	22.0
163.51918	31.0
183.007172	28.0
256.493988	23.0
261.859833	25.0
291.713837	29.0
304.427979	23.0
312.890625	33.0
322.964081	50.0
344.453339	24.0
356.378815	32.0
375.986328	26.0
385.264221	21.0
386.718048	40.0
456.145538	31.0
491.585419	23.0
541.210388	22.0
542.919434	27.0
587.767822	31.0
623.496765	29.0
736.889221	23.0
829.368774	25.0
872.271973	22.0
916.879761	22.0
1007.647461	23.0
1042.109863	22.0
1082.429932	21.0
1185.543091	27.0
1192.071167	25.0
1207.53894	22.0
1257.515869	23.0
1261.171265	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432830
PEPMASS=193.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1ccccn1
INCHI=InChI=1S/C11H16N2O/c1-9(2)6-8-13-11(14)10-5-3-4-7-12-10/h3-5,7,9H,6,8H2,1-2H3,(H,13,14)
INCHIAUX=YIXRBSSOHLFHCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432830
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432830
SCANS=6374
31.988752	134.340561
31.990438	57.400986
37.007057	61.921543
38.00201	118.980087
39.022388	819.286316
41.038277	80.674995
41.038727	1607.003662
42.008961	75.997841
43.05402	1870.591675
50.014957	2512.085205
51.009838	90.417984
51.022846	14346.010742
51.03183	86.017181
52.017944	727.858643
53.016129	65.148933
53.039627	64.667595
65.000977	125.910599
67.988464	107.490898
75.01033	103.208229
77.828941	37.379761
77.886398	56.038692
77.931625	84.515549
77.942322	58.754391
77.957413	116.876183
77.969063	34.126034
77.976906	54.963188
77.990875	85.982269
77.998123	60.307018
78.008553	143.451767
78.015984	121.086067
78.023499	1009.585449
78.027092	2770.052979
78.033859	453957.1875
78.04467	16442.865234
78.071991	121.505753
78.110535	55.072216
78.114967	74.506088
78.159401	46.677067
78.208603	45.344299
78.230782	53.570702
78.248421	50.700108
78.260986	323.282013
78.26738	1852.794922
78.278549	1440.880005
78.395592	33.217697
78.54689	47.0933
78.626678	32.696938
78.833298	44.211941
79.04467	47.194786
79.099236	39.115475
80.049973	564.892578
91.054535	103.950745
92.050362	57.343288
96.044846	11758.12207
97.041275	122.848923
104.958427	57.096428
104.999245	33.565876
105.010406	56.776989
105.022041	73.369484
105.030258	295.252075
105.033951	1234.202759
105.037796	733.789673
105.044983	272094.5
105.057503	9114.262695
105.132881	60.325478
105.284264	55.229431
105.308342	143.890488
105.315804	982.691833
105.325615	304.275421
105.329025	778.740356
105.708267	34.612606
105.907494	34.5728
105.93058	42.277718
105.953217	51.722565
105.969635	44.614262
105.987549	49.834988
106.006714	49.261703
106.015236	43.465263
106.028816	91307.523438
106.041328	1486.247559
106.185463	33.031826
106.301025	107.859299
106.314125	95.587845
107.024765	178.181946
108.044586	145.513016
123.054466	120.817558
124.039375	2052.582031
132.925964	46.089703
133.009247	82.534538
133.061935	473.656311
133.066101	211.946854
133.075699	163953.65625
133.089798	3762.08374
133.174255	68.050484
133.250854	68.700691
133.266647	52.239529
133.32045	72.960052
133.381134	551.143188
133.395172	726.898804
134.07135	181.035522
134.94281	46.425644
135.04129	93.911491
151.029373	78.783432
151.074097	68.520859
151.086212	49657.476562
152.08252	120.577919
193.132187	586.154358
194.137192	65.816696
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432832
PEPMASS=179.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)c1ccccn1
INCHI=InChI=1S/C10H14N2O/c1-8(2)7-12-10(13)9-5-3-4-6-11-9/h3-6,8H,7H2,1-2H3,(H,12,13)
INCHIAUX=JAEMTZRJTPNCGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432832
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432832
SCANS=6376
78.033401	28.745811
79.040474	52.754627
92.04998	53.929039
94.065559	171.543457
105.044975	34.855362
107.060188	53.8815
107.060539	189.536438
109.088631	57.373283
121.072929	30.769804
121.076874	577.310242
122.083878	588.869873
123.081337	31.918499
135.088287	60.457741
135.092499	62.862827
136.098465	254.029282
179.118057	997.162964
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432834
PEPMASS=241.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2ccccn2)cc1
INCHI=InChI=1S/C15H16N2O/c1-11(2)12-6-8-13(9-7-12)17-15(18)14-5-3-4-10-16-14/h3-11H,1-2H3,(H,17,18)
INCHIAUX=AYBURDWGDGRGPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432834
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432834
SCANS=6379
41.037827	203.561096
50.014553	344.592102
51.022766	1044.759399
53.037815	41.646996
65.037781	430.750336
67.989441	56.866608
75.021187	87.820908
77.038254	2145.44043
77.961151	57.340359
78.025314	127.638733
78.033539	67569.21875
78.044945	269.40976
78.179512	39.517094
78.704666	25.58567
78.815117	25.836782
79.030373	97.570885
79.05381	590.412476
80.050095	52.925728
85.064758	80.313927
91.054359	13930.501953
91.067619	62.996395
92.048386	80.116798
92.061043	126.453423
93.070053	661.516968
95.086678	44.847172
96.044472	2037.238525
103.05365	1249.61438
104.062088	2531.917236
105.045753	216.991013
106.02877	13619.280273
106.066063	39.253384
107.083298	55.555443
115.054504	804.383728
117.069862	1327.668335
119.085045	968.527954
124.038406	466.479889
133.098358	39.127178
134.097549	118.597908
144.078903	112.278206
147.09108	320.324615
181.075531	5792.581543
199.073929	34.538326
199.086121	2162.47998
200.096115	27.166456
207.092789	1141.250977
208.099442	2471.42041
223.107208	24.557037
223.124161	66476.070312
223.142441	134.424576
224.141083	38.759827
241.134384	1440.165039
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432836
PEPMASS=109.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=C(N)C=CN=C1
INCHI=InChI=1S/C6H8N2/c1-5-4-8-3-2-6(5)7/h2-4H,1H3,(H2,7,8)
INCHIAUX=VGJLGPCXUGIXRQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432836
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432836
SCANS=6382
21.237171	23.0
25.755468	23.0
28.464079	26.0
30.831255	21.0
67.042885	31.0
69.059784	21.0
73.471367	33.0
85.863678	21.0
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109.077164	90.0
124.051903	32.0
131.869232	20.0
162.283615	21.0
169.285751	21.0
202.44899	25.0
205.65126	29.0
222.70752	23.0
235.844849	31.0
237.265305	21.0
264.268036	21.0
276.503937	30.0
306.362305	24.0
310.196106	22.0
317.636169	21.0
394.053192	21.0
508.390625	22.0
583.41925	29.0
661.139404	30.0
673.106995	23.0
747.75946	27.0
754.175598	33.0
765.069153	37.0
837.899475	21.0
848.071533	31.0
861.19519	21.0
914.546936	25.0
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993.054565	21.0
994.622192	25.0
1016.327881	23.0
1067.77063	25.0
1079.457275	37.0
1192.686523	41.0
1206.132202	23.0
1238.296265	21.0
1253.396362	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432837
PEPMASS=207.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1ccccn1
INCHI=InChI=1S/C12H18N2O/c1-2-3-4-6-10-14-12(15)11-8-5-7-9-13-11/h5,7-9H,2-4,6,10H2,1H3,(H,14,15)
INCHIAUX=ZCWJDKLOOUVUBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432837
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432837
SCANS=6383
29.013676	79.264015
37.006367	128.96312
39.023075	479.196198
39.028896	71.980827
41.038502	2784.40625
41.529961	31.452803
43.054176	2906.043945
50.014782	1252.536621
51.022606	6406.207031
51.033413	133.169617
53.998695	140.774338
77.974281	50.71608
77.981277	86.132004
77.988968	73.962387
77.994041	52.376846
78.011162	80.773598
78.018806	106.812675
78.0271	1250.080811
78.033882	309527.15625
78.044563	7672.192383
78.108727	61.491146
78.267357	935.204956
78.27906	942.388794
78.418388	63.603981
78.689201	33.905605
78.775879	35.226402
80.048996	194.134201
84.959793	57.358406
96.044518	9205.373047
96.055664	66.528023
104.944641	69.547928
104.968025	50.999268
105.010124	56.849556
105.044861	121777.890625
105.606934	97.529495
105.629242	30.358408
106.014229	301.962524
106.02887	145572.484375
106.041573	2392.443848
106.294022	28.584808
106.31424	378.695038
106.730759	26.584808
107.025864	162.189529
114.916939	48.754425
117.995209	121.354736
123.054977	97959.546875
123.204002	35.226402
123.224213	37.830383
124.038857	4198.720215
124.049759	296.135681
124.567581	33.943214
135.054764	347.91745
147.090988	5676.67627
149.056976	61.905605
163.085663	544.594116
165.101791	29789.4375
166.087891	36.132008
207.149475	137.246307
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432840
PEPMASS=346.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(N=Nc2ccc(NC(=O)c3ccccn3)cc2)cc1
INCHI=InChI=1S/C20H19N5O/c1-25(2)18-12-10-17(11-13-18)24-23-16-8-6-15(7-9-16)22-20(26)19-5-3-4-14-21-19/h3-14H,1-2H3,(H,22,26)
INCHIAUX=QYWVOKXSSGXJGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432840
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432840
SCANS=6387
42.033566	71.0
50.01437	106.0
51.024235	68.0
53.038311	81.0
55.017429	109.0
65.037979	674.0
68.048676	123.0
76.814545	88.0
77.036949	104.0
77.041183	194.0
77.04821	90.0
77.984673	75.0
78.034302	1193.0
79.053261	193.0
80.048874	490.0
83.983345	99.0
90.033897	1256.0
91.053062	177.0
91.057137	177.0
92.049599	596.0
92.059242	55.0
92.06308	302.0
93.033157	387.0
93.04512	217.0
93.070992	389.0
96.043419	387.0
96.074265	94.0
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102.048058	75.0
103.05378	175.0
104.049164	153.0
105.046234	196.0
105.059113	399.163666
106.029396	536.420166
107.068878	62.0
108.044029	88.0
113.038506	87.0
114.031982	66.0
115.053986	895.340576
117.058083	415.0
118.028648	556.185608
118.05439	123.0
119.035484	90.0
120.080673	3465.928711
121.089226	864.33783
127.056732	79.0
128.529007	94.0
129.054153	75.0
129.05751	66.0
131.059723	150.0
132.950073	84.0
133.075165	1359.917969
134.075302	67.0
134.083252	1432.0
135.077957	63.0
136.472519	48.0
140.045609	156.0
140.049591	127.0
141.058212	153.0
142.049438	46.0
142.064346	2993.372314
142.074127	97.0
146.033737	966.900574
148.075241	67.0
148.086044	140.0
152.046799	52.0
154.064285	195.0
156.063538	60.0
157.083313	87.0
158.045639	73.0
163.112991	69.0
167.059677	542.0
168.067535	2329.077148
169.074844	8362.018555
169.434708	46.0
170.059845	474.645416
170.071045	69.0
179.06015	136.0
183.088394	59.0
194.098038	43.0
196.05632	174.0
196.062225	202.0
196.088104	81.0
197.070801	18620.451172
197.084167	90.0
197.111877	78.0
197.121582	66.0
198.064758	215.548141
198.296677	49.0
199.440445	43.0
223.074326	52.0
224.118927	130.0
225.079163	112.0
226.101196	44.0
237.166519	65.0
238.108047	55.0
238.114151	86.0
240.139374	464.576599
266.608643	64.0
267.117981	184.0
267.127319	1114.015503
267.13736	65.0
285.126465	60.0
303.158478	56.0
312.126282	53.0
315.128265	100.0
317.156281	51.0
317.201996	79.0
327.208344	49.0
328.146027	58.0
328.158905	379.273682
328.166779	63.0
328.813049	43.0
344.460297	46.0
345.35083	57.0
346.137878	58.0
346.148895	84.0
346.159912	100.0
346.171204	11585.0
346.194031	120.0
347.159271	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432841
PEPMASS=295.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccn1
INCHI=InChI=1S/C15H13F3N2O/c1-20(14(21)13-4-2-3-9-19-13)10-11-5-7-12(8-6-11)15(16,17)18/h2-9H,10H2,1H3
INCHIAUX=LWOCCRZOUQFRQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432841
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432841
SCANS=6388
51.023067	216.641312
63.021828	77.578415
74.015366	69.347443
75.022324	381.76767
78.019325	65.703278
78.033569	10756.441406
78.040009	69.02755
78.044044	47.949539
79.040817	64.839775
81.012825	67.800034
83.02845	1693.888794
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90.047256	344.258331
92.050079	611.722717
93.014183	122.013947
95.02832	162.031357
96.044632	512.41803
98.014481	242.00621
99.02243	945.625244
99.026428	206.357819
100.026405	81.807274
106.028946	3092.331299
108.983276	26.943577
109.001343	74.145149
109.036415	51.665405
109.044624	38081.859375
109.146637	24.779737
110.591568	22.412844
113.019188	149.576447
119.028938	2248.67749
119.033333	82.362495
119.060074	3996.324219
124.039162	66.509262
127.075691	47.143555
129.016098	53.111893
131.029022	38.524681
133.026138	365.625488
135.054718	1627.723145
139.034683	4345.291016
147.034195	1154.73938
158.852875	39.307255
158.894485	54.630085
158.933838	62.257477
158.994797	60.287209
159.010468	48.338013
159.024796	85.505287
159.029282	577.310547
159.041061	209665.828125
159.056656	3691.286865
159.16188	33.140579
159.374649	460.25528
159.389694	634.092834
159.989944	41.057911
160.45076	19.116308
207.033768	67.108475
215.177856	44.856499
275.099731	63.995293
295.108185	3105.812012
295.181305	180.994049
296.187439	69.535065
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432843
PEPMASS=229.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2ccccn2)cc1
INCHI=InChI=1S/C13H12N2O2/c1-17-11-7-5-10(6-8-11)15-13(16)12-4-2-3-9-14-12/h2-9H,1H3,(H,15,16)
INCHIAUX=BRCJAMLWPTZSER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432843
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432843
SCANS=6390
50.014736	217.397812
50.015141	46.488308
51.022762	2711.874268
52.018063	187.720932
53.038578	187.567719
56.013588	95.24823
58.957638	51.536579
63.022469	462.942749
65.00248	128.884964
67.98893	67.094643
77.038399	12108.75293
77.044167	65.737183
77.048653	52.976688
77.989204	40.472221
77.997826	45.082184
78.02314	25.192017
78.033615	67069.265625
78.043793	86.522804
78.048805	10.719934
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79.054489	463.772522
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80.0494	300.154266
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100.954697	27.937506
105.033234	55.095219
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106.02861	7974.484863
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123.041908	38.420635
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124.038971	359.565155
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142.050415	160.995865
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155.041794	52.954273
159.084045	37.520149
167.059525	70.289673
168.068008	2045.763428
168.090408	67.221031
173.023636	32.623714
181.053314	23.032843
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184.074951	74.051445
185.072647	38.806599
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195.052994	152.514206
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196.063599	2875.098389
210.806702	25.042953
210.874588	21.624382
211.066391	136.161697
211.08728	65829.851562
211.249146	15.643047
212.017441	16.9778
212.028168	15.377914
212.229019	23.84507
212.381424	15.087768
212.691727	32.27618
228.134354	38.767799
229.097153	556.69574
229.161453	18.074362
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432844
PEPMASS=211.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)c1ccccn1
INCHI=InChI=1S/C10H14N2OS/c1-14-8-4-7-12-10(13)9-5-2-3-6-11-9/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
INCHIAUX=VAXPYEWVVFVRFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432844
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432844
SCANS=6391
39.022854	67.726089
41.038864	70.237816
46.994961	36.355137
51.022564	434.32962
61.009922	665.509277
69.068016	35.142448
78.023735	43.199932
78.033569	12120.330078
78.042717	70.65873
81.069527	65.751137
84.959885	175.032532
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89.042114	2107.847656
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105.032967	170.52066
105.04541	1394.221069
106.028908	5668.579102
106.038788	27.341747
111.042755	57.828072
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121.064651	31.706339
123.043312	123.937691
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135.055115	7734.858398
136.053436	56.85574
145.076233	312.640259
151.03949	145.058609
152.105453	76.150528
163.086411	2934.423096
164.082886	85.163071
192.098526	80.96302
192.106934	76.69886
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432845
PEPMASS=241.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C)c(NC(=O)c2ccccn2)c(C)c1
INCHI=InChI=1S/C15H16N2O/c1-10-8-11(2)14(12(3)9-10)17-15(18)13-6-4-5-7-16-13/h4-9H,1-3H3,(H,17,18)
INCHIAUX=XZTNJKBHVFKFGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432845
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432845
SCANS=6393
39.022301	94.089279
41.038887	120.619415
50.014126	347.35498
51.023003	1974.589111
51.028469	38.594315
52.018642	134.112579
53.038483	70.08036
65.038055	603.362915
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77.038345	2321.506592
77.041618	70.222435
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78.004593	34.984695
78.023849	113.15522
78.033638	80368.234375
78.044426	366.734924
79.030434	152.719681
79.054123	858.447571
80.028091	47.921459
80.049049	565.468018
81.070023	50.299179
91.054459	8588.071289
92.049591	323.816254
92.062737	57.930862
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93.069992	773.252197
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96.044594	2039.447266
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102.047119	133.561737
103.054062	1477.199707
103.058113	92.534172
104.050194	31.016466
104.057175	152.879822
104.062401	1874.528442
105.033241	117.869316
105.035721	41.125225
105.044121	71.245026
106.028877	13350.303711
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107.061096	57.537514
109.101074	61.915352
115.054588	715.153198
117.05732	82.94149
117.06778	432.453857
117.069946	1567.393188
118.066917	81.314041
119.05648	33.298813
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119.085373	8064.421875
119.096008	32.506775
120.080399	2019.818481
124.0382	228.108246
124.042358	62.146042
128.048676	129.88945
129.056152	29.606634
129.068604	206.734772
130.064392	3274.330566
130.074203	43.788483
131.060318	96.46254
131.07193	338.922394
134.09549	1822.369751
134.101028	88.525398
135.1035	2688.457764
140.080826	122.957901
143.072174	70.213585
144.066254	49.399536
144.079605	1852.893799
144.087585	53.183983
144.10202	33.656178
151.053619	35.752605
152.059219	74.354446
153.067444	54.276783
154.066986	72.174675
167.070816	258.844238
168.077774	55.342892
179.075485	64.703995
180.079269	786.798035
181.08812	1207.211182
184.143768	43.172871
191.071106	176.139832
192.067337	210.441742
192.07692	59.031975
193.076935	267.942596
194.094528	126.319199
195.1026	214.001877
196.112305	809.955627
197.130447	33.676353
205.076019	192.422501
206.083908	724.101746
206.096909	387.034393
207.067963	35.986828
207.076004	33.763988
207.080032	99.140388
207.091965	16160.378906
207.104919	72.832588
207.111938	71.923645
207.14209	37.316044
208.08577	101.249504
208.099899	39733.132812
208.930054	28.991545
209.05423	46.313847
209.061203	49.752846
209.086945	28.543564
209.09433	30.810598
221.108078	645.402344
221.14653	30.49317
223.089783	76.305069
223.105118	126.153824
223.113998	111.754211
223.123978	96321.710938
223.142273	729.890869
223.379364	61.311642
223.518967	59.288357
223.538437	264.992645
240.172256	199.301102
241.134918	1744.190308
241.151596	44.250797
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432846
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432846
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432846
SCANS=6394
23.710686	27.0
27.36834	44.0
29.729687	31.0
35.022865	28.0
35.6917	33.0
38.966137	33.0
39.021587	83.0
41.03907	50.0
42.03297	96.0
42.86158	28.0
43.006401	35.0
50.014423	69.0
51.021469	69.0
51.023582	332.0
55.356861	28.0
55.776096	28.0
58.772423	27.0
61.999321	69.0
64.016792	52.0
65.026497	65.0
65.038208	208.0
66.033127	183.0
74.016266	98.0
77.02491	56.0
77.038589	1342.095215
77.077744	42.0
78.033562	77.0
78.984741	63.0
90.034126	557.932434
90.04464	108.0
90.047447	61.0
92.047005	162.0
92.04937	170.0
93.044266	312.0
93.051254	132.0
93.057693	1478.188843
95.033722	64.0
97.064293	103.0
101.970924	153.0
110.672028	27.0
116.98204	62.0
117.043037	394.608704
118.053825	271.451599
120.335205	35.0
127.052422	110.0
127.730606	29.0
128.049728	54.0
129.041962	39.0
134.060852	172.0
135.044846	57.0
135.090714	50.0
136.972198	65.0
137.095779	69.0
140.048172	33.0
141.071716	50.0
151.05188	586.649658
151.060669	75.0
155.073029	90.0
163.444748	44.0
165.054474	34.0
166.066299	67.0
167.070084	379.0
168.081345	84.0
173.190292	83.0
177.056976	384.784363
177.064346	57.0
178.031982	102.0
178.066055	1023.977112
178.920425	30.0
179.075394	85.400002
193.075241	253.0
193.080963	41.0
194.082321	715.0
194.180725	81.0
195.031372	58.0
195.091949	22008.875
195.111298	73.0
195.137482	47.0
195.925308	39.0
196.074493	67.0
206.026611	28.0
212.552673	28.0
225.683228	43.0
235.513367	28.0
256.644104	29.0
323.457184	29.0
336.444977	29.0
340.30542	28.0
395.402252	29.0
473.092224	29.0
495.537415	36.0
513.755432	40.0
670.259033	35.0
690.290527	35.0
768.813354	29.0
800.65979	30.0
925.63916	29.0
987.423584	35.0
1003.73938	31.0
1006.864563	31.0
1014.282349	28.0
1052.784668	29.0
1056.581665	31.0
1110.055908	34.0
1254.236084	42.0
1255.560791	33.0
1290.353394	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432847
PEPMASS=122.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432847
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432847
SCANS=6395
37.006477	41.931896
39.023052	114.322266
41.038399	55.697231
42.033497	515.369873
50.015152	65.848442
51.022972	465.144745
52.030502	1139.965698
64.926964	11.353793
66.033112	112.379402
67.0271	58.145676
68.047676	69.127724
77.037819	41.295513
78.034019	1620.202148
78.991867	47.926689
79.028961	133.793579
79.041542	7963.355957
79.046837	37.072563
79.053474	89.301346
80.04409	24.16
80.059563	40.122395
81.055305	32.05225
83.060242	454.179016
83.066963	31.76457
93.060173	31.839846
95.035942	47.257561
95.058395	105.50148
105.068871	40.734241
106.051224	20.831707
107.060379	14851.176758
107.066399	172.561401
107.072495	20.724184
108.056335	64.496849
108.068535	2258.069092
108.080276	35.07933
111.031265	20.649775
123.065453	39.1241
123.079964	90.234291
123.085953	77.80175
123.091499	9637.142578
123.09745	45.122017
123.119125	12.853737
124.085762	664.688293
124.088844	303.040863
124.095909	35.818497
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432848
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432848
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432848
SCANS=6396
26.178328	27.0
28.872995	22.0
32.705784	25.0
39.016636	58.0
42.033585	136.0
43.240929	54.0
45.43182	32.0
54.057091	22.0
56.139198	27.0
63.021996	96.0
65.038277	2750.436768
65.045555	71.0
65.37542	25.0
66.033646	187.0
72.106857	39.0
77.02227	36.0
77.038002	1183.880005
78.033249	207.0
79.052345	270.0
79.054939	232.0
79.27697	45.0
80.047531	86.0
82.064873	90.0
85.06649	104.0
85.698311	33.0
86.928482	29.0
90.036156	77.0
91.053993	741.0
91.922073	84.0
92.049896	8820.243164
92.062126	126.0
92.403244	25.0
92.481033	58.0
92.579735	29.0
92.89518	38.0
93.04644	75.0
93.056915	68.0
94.046516	128.0
95.522896	23.0
96.042397	109.0
96.079147	67.0
103.051239	70.0
103.054245	242.0
104.776108	27.0
105.057121	493.0
105.099533	39.0
108.044914	120.0
110.005562	77.0
111.043861	84.0
115.053139	30.0
118.065475	83.0
119.059692	195.288666
120.055359	375.65451
120.080971	2364.3125
121.213409	35.0
121.319885	29.0
124.07724	54.0
129.100174	44.0
131.085281	96.0
133.067337	68.0
133.075409	774.333313
134.083588	555.0
135.096375	71.0
136.127014	52.0
138.653931	21.0
153.264709	27.0
179.058914	138.0
191.002487	80.0
207.033264	86.0
215.41037	23.0
220.375443	49.0
222.832809	22.0
238.275681	29.0
241.1474	833.0
241.178329	55.0
269.947693	23.0
278.106079	29.0
288.53894	29.0
312.433319	42.0
368.12439	31.0
391.536743	35.0
422.381775	28.0
521.497131	21.0
559.03302	29.0
560.412537	34.0
595.651611	23.0
655.559875	23.0
674.749207	25.0
734.969543	22.0
743.317383	31.0
763.092224	30.0
765.03949	30.0
793.339417	24.0
811.286194	22.0
1058.567139	30.0
1089.197998	28.0
1193.00061	27.0
1233.084106	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432849
PEPMASS=94.0655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432849
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432849
SCANS=6397
37.006882	80.380684
39.022732	211.646774
41.03857	55.699814
50.015282	335.569061
51.022972	512.252258
51.03339	36.690792
52.0187	74.439369
53.038712	37.499981
65.038437	76.355286
67.040993	33.475712
78.03421	608.068359
79.041985	208.692444
92.047913	78.372185
92.051155	46.491688
93.058243	200.782425
93.064171	34.745613
94.060066	44.459675
94.066124	1525.682129
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432850
PEPMASS=95.0608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=NC=C1
INCHI=InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
INCHIAUX=NUKYPUAOHBNCPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432850
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432850
SCANS=6398
39.09079	22.652512
44.978683	123.123344
50.015194	1569.978516
50.022709	69.262558
60.973984	240.737808
60.986736	108.28582
75.009346	77.0
78.034073	4226.052734
78.982674	123.088631
78.985664	300.208649
79.029121	82.339737
95.060326	229.139191
96.045242	1194.293091
97.065506	90.382202
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432851
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432851
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432851
SCANS=6399
29.013302	50.012653
30.034533	43.061871
31.989553	117.719826
37.00671	43.888992
38.002949	31.805508
38.014988	64.100868
39.022675	405.141785
39.024879	63.641216
41.038605	295.043549
42.009346	41.223629
42.033493	32.550205
43.053391	85.604141
44.048546	90.518921
49.105495	11.428093
53.013168	65.612175
53.997326	74.564842
58.064941	83.027756
58.069164	21.201603
72.080132	164.084457
74.096031	95.582176
102.127342	157.881744
102.137695	32.545071
266.351776	11.292179
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432852
PEPMASS=257.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccn1
INCHI=InChI=1S/C16H20N2O/c19-15(14-3-1-2-4-17-14)18-16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,18,19)
INCHIAUX=KDPXTORXIBWFOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432852
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432852
SCANS=6400
41.038857	259.765411
51.022655	175.648224
53.039364	89.858513
55.053871	533.332703
67.053993	3671.424316
69.069733	950.045349
77.038528	5879.70752
79.054062	18041.955078
79.062477	186.244659
79.067444	119.463524
81.069626	7102.196777
83.084679	64.630806
91.054314	4585.861816
91.061989	67.532059
93.05439	66.943993
93.07019	26262.875
93.082993	159.906403
103.054497	110.7686
105.07029	927.75769
106.071014	98.012535
107.085365	17887.064453
109.06385	83.291817
119.084358	199.374878
133.097076	249.526901
133.101364	459.477325
134.915268	53.270451
134.995819	96.167282
135.057831	69.644066
135.095779	86.047165
135.10231	400.971558
135.108582	486.156555
135.116287	207201.03125
135.130432	2870.499756
135.286835	26.317612
135.41478	47.167282
135.423599	536.617554
135.437363	603.694519
135.649719	37.124538
135.871674	36.952835
136.000351	41.291821
257.167542	1553.301147
258.164429	67.656593
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432853
PEPMASS=282.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccn1
INCHI=InChI=1S/C16H15N3O2/c20-12-4-5-14-13(9-12)11(10-19-14)6-8-18-16(21)15-3-1-2-7-17-15/h1-5,7,9-10,19-20H,6,8H2,(H,18,21)
INCHIAUX=MUEBHOKDIZEKLB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432853
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432853
SCANS=6402
20.658709	29.0
28.261797	22.0
42.869324	23.0
44.698605	23.0
48.621685	24.0
50.07584	55.0
52.161041	34.0
58.064278	77.0
60.066128	22.0
60.243671	27.0
67.04052	94.0
67.979309	42.0
73.028091	51.0
74.659386	23.0
77.005844	52.0
77.037018	95.0
77.039619	80.0
80.049332	69.0
84.960403	184.0
87.04631	76.0
89.03788	91.0
95.050056	85.0
97.176094	25.0
105.069847	154.0
106.032204	75.0
112.047394	90.0
115.052406	656.909851
115.182335	73.0
117.055977	313.0
117.357956	23.0
121.04081	81.0
123.054016	99.0
123.057304	71.0
126.323891	21.0
130.063889	74.0
131.071793	130.0
131.978149	54.0
132.079971	383.593414
132.286636	50.0
132.292313	39.0
132.536407	25.0
133.04805	90.0
133.061707	42.0
134.209122	21.0
140.914703	71.0
140.920547	77.0
142.063492	452.917145
142.073074	33.0
142.399033	23.0
149.073578	66.0
150.361725	34.0
157.493042	50.0
158.926453	86.0
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841.056152	21.0
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907.456299	22.0
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963.658142	28.0
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1230.574097	27.0
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1296.236084	29.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432854
PEPMASS=259.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1ccccn1
INCHI=InChI=1S/C14H14N2O3/c17-12-5-4-10(9-13(12)18)6-8-16-14(19)11-3-1-2-7-15-11/h1-5,7,9,17-18H,6,8H2,(H,16,19)
INCHIAUX=SFBXFKCFJZZXKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432854
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432854
SCANS=6403
50.014889	82.793053
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93.03331	320.545563
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96.044731	1975.678223
96.050125	42.559788
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105.033997	163.502197
105.044334	110.951118
106.028732	13675.078125
107.012337	2663.86792
107.049011	1504.719238
109.05336	166.42215
109.064392	1052.78772
122.035805	8845.259766
122.043587	68.521561
122.048927	43.233772
122.060143	59.067299
123.035774	44.837723
123.042961	68.830414
124.037285	245.113098
124.075302	157.630127
125.05912	73.02607
135.055588	70.822418
137.05928	5009.172363
153.074234	55.170414
155.070145	466.435913
180.064331	855.478699
183.056335	97.779663
191.001099	42.097343
192.005219	44.412533
197.072632	31.519798
207.031799	209.774948
208.033295	192.533813
208.03772	48.108242
209.031799	88.955612
213.065186	34.556744
225.06723	156.916641
226.075211	424.81955
231.112137	49.492886
241.098907	26743.269531
241.110352	55.294823
242.124435	23.857393
242.210678	20.599083
258.118195	47.422729
259.110046	2082.723389
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432855
PEPMASS=227.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccccc1)c1ccccn1
INCHI=InChI=1S/C14H14N2O/c17-14(13-8-4-5-10-15-13)16-11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2,(H,16,17)
INCHIAUX=RJIWORZDUGBXNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432855
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432855
SCANS=6405
27.02305	88.0
38.013622	135.0
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124.038895	447.179474
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153.066833	102.0
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167.070343	153.0
181.074295	848.454529
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202.791718	72.0
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209.125549	775.0
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210.103073	144.0
212.116806	100.0
226.127914	89.0
227.1194	1340.252319
227.143951	84.0
228.132446	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432856
PEPMASS=349.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccn1
INCHI=InChI=1S/C15H10F6N2O/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)8-23-13(24)12-3-1-2-4-22-12/h1-7H,8H2,(H,23,24)
INCHIAUX=FJXOUDNWTSAAJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432856
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432856
SCANS=6407
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329.07724	95.172752
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349.081757	5124.796387
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1218.623413	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432857
PEPMASS=281.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)c1ccccn1
INCHI=InChI=1S/C14H11F3N2O/c15-14(16,17)11-6-4-10(5-7-11)9-19-13(20)12-3-1-2-8-18-12/h1-8H,9H2,(H,19,20)
INCHIAUX=SQCLTBRUMORWNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432857
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432857
SCANS=6408
51.023045	219.519135
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263.082489	447.39151
281.092041	2029.896729
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432858
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1ccccn1
INCHI=InChI=1S/C13H12N2O/c16-13(12-8-4-5-9-14-12)15-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
INCHIAUX=NNIFYECULHSHBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432858
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432858
SCANS=6409
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167.116989	69.278229
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432860
PEPMASS=277.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(Br)cc1)c1ccccn1
INCHI=InChI=1S/C12H9BrN2O/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16)
INCHIAUX=RAJKUZRIZUSGKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432860
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432860
SCANS=6412
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259.970886	23.0
263.144867	30.0
277.000916	527.563782
286.719849	21.0
293.641266	25.0
296.36972	25.0
321.833435	30.0
337.600281	21.0
341.532959	23.0
405.357605	22.0
457.684601	23.0
498.054871	34.0
523.551575	23.0
546.033813	21.0
556.178711	31.0
561.010437	20.0
641.036438	22.0
662.662537	25.0
865.872009	25.0
884.608948	39.0
924.362915	25.0
954.496887	26.0
1155.902344	21.0
1168.205444	30.0
1287.153809	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432862
PEPMASS=217.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(F)cc1)c1ccccn1
INCHI=InChI=1S/C12H9FN2O/c13-9-4-6-10(7-5-9)15-12(16)11-3-1-2-8-14-11/h1-8H,(H,15,16)
INCHIAUX=RRPQKFGFYHPTCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432862
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432862
SCANS=6415
51.022289	383.867432
75.022659	81.818512
77.037674	74.843788
78.026718	38.752232
78.03363	7873.956055
95.029289	161.71109
96.0448	106.390602
105.043503	49.167686
106.028549	897.732422
199.066635	2374.47168
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432863
PEPMASS=215.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(O)cc1)c1ccccn1
INCHI=InChI=1S/C12H10N2O2/c15-10-6-4-9(5-7-10)14-12(16)11-3-1-2-8-13-11/h1-8,15H,(H,14,16)
INCHIAUX=SQBVVNWWMDUVAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432863
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432863
SCANS=6416
37.006683	100.058517
39.023254	198.356064
50.01469	651.832397
51.02235	3521.574707
52.017975	198.926346
55.054607	115.183235
56.963093	75.659065
58.064598	152.83461
65.000603	81.31044
65.0382	1411.951294
75.013512	88.834618
77.03817	3687.056396
78.023071	88.330772
78.03363	74428.671875
78.043991	111.804115
79.030861	268.867828
80.048332	211.829651
81.070404	97.536827
84.960106	845.428528
92.048866	233.756287
93.033546	870.923889
95.085632	169.844788
96.044563	1724.599731
96.928169	477.492493
100.075333	89.931313
105.044464	2032.32312
106.028442	8173.01123
112.922554	84.07637
113.071106	111.241753
124.039215	338.587646
128.059189	76.127205
131.060593	60.030499
140.916382	632.271362
140.999496	263.284332
142.003372	95.193405
142.064026	117.302757
156.889084	192.770889
158.024338	53.572525
168.066162	899.957458
169.075836	2126.168213
170.061203	261.781311
197.071182	41615.554688
215.082428	362.719116
216.124191	139.875275
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432866
PEPMASS=233.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1cccc(Cl)c1)c1ccccn1
INCHI=InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16)
INCHIAUX=SUYUTNCKIOLMAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432866
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432866
SCANS=6419
37.007896	95.840683
50.014854	85.364883
51.022705	1723.074585
75.023033	1006.183105
78.023682	45.653542
78.033691	51671.90625
78.04409	107.704483
78.685928	30.064667
79.041168	250.152145
84.959473	472.669647
91.055412	118.806
95.086601	71.482658
96.044579	1741.054077
105.04464	205.074066
106.028763	8974.210938
106.039169	68.946892
107.025314	65.787575
110.99839	1846.714722
129.01123	52.258671
140.916519	464.156799
158.925339	99.970818
197.070587	210.773849
215.037491	9815.516602
233.048401	386.612366
234.128616	65.223991
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432868
PEPMASS=199.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1ccccn1
INCHI=InChI=1S/C12H10N2O/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)
INCHIAUX=GVBHRBMWXDCRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432868
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432868
SCANS=6422
40.969761	93.603485
41.040115	85.510139
49.006248	60.953514
50.015083	1339.243774
51.02285	8750.751953
51.029373	54.840698
51.129284	25.222267
52.01783	248.08316
52.018948	89.600082
53.001568	67.656433
53.039505	127.073738
55.054356	65.273796
56.964352	150.932236
60.984589	54.194618
64.999443	62.635296
65.005997	29.6544
67.054886	36.88335
69.070312	94.685776
71.95153	100.040527
76.018524	77.421844
77.022057	44.549358
77.038452	17412.208984
77.048782	91.449905
77.880424	39.503952
77.923767	27.735151
77.933273	61.487976
77.965546	26.525291
77.983032	38.325569
77.99041	81.637138
78.004021	46.194744
78.013908	56.754547
78.017342	69.609344
78.022118	206.442429
78.024857	87.125679
78.033684	157052.140625
78.044304	550.077454
78.117813	38.052277
78.130165	44.136452
78.240257	45.762238
78.267647	145.391541
78.277946	128.493576
78.283028	26.039356
79.030647	304.541687
79.053108	28.711201
80.049042	193.617416
81.032814	69.681168
81.067726	119.809029
83.087067	67.810051
84.959717	2275.866211
84.970062	43.751541
85.064682	42.76577
86.006386	80.558716
92.050102	236.886581
93.069	82.98597
95.048828	64.605789
95.059669	84.995239
96.044678	3402.258545
105.0448	572.05658
106.02874	16735.664062
106.040787	40.583855
106.048325	58.267086
107.026215	87.826195
113.108368	66.74128
116.93074	1268.445801
118.94487	53.735271
120.044685	128.452988
120.95237	279.772461
121.964302	38.28178
122.948502	597.849182
122.950691	66.936501
123.037598	116.414833
124.039711	304.889648
127.054741	124.3423
128.059357	62.998333
134.941376	727.821411
135.940887	23.103594
137.053329	43.710892
138.060226	175.051743
138.951035	237.758789
138.964691	141.039017
139.038315	41.782864
139.952927	139.363205
140.043427	24.495939
140.950134	58.512016
140.959229	785.649292
144.926788	35.440933
153.047913	77.377861
153.05806	20.842079
154.062149	135.449875
154.082947	39.602879
154.123459	41.76321
156.962753	74.36467
157.963043	60.200169
162.935837	174.392822
168.96524	26.264183
169.078583	401.063721
180.95079	28.846323
181.042801	26.132866
181.075897	49261.125
181.115204	111.76416
181.536163	20.824495
181.986526	51.739723
182.113358	49.41082
199.086823	781.338623
199.100342	21.769976
200.088882	172.557114
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432869
PEPMASS=217.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_2-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1F)c1ccccn1
INCHI=InChI=1S/C12H9FN2O/c13-9-5-1-2-6-10(9)15-12(16)11-7-3-4-8-14-11/h1-8H,(H,15,16)
INCHIAUX=JUQOFSCVWHUZLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432869
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432869
SCANS=6423
26.078964	26.0
30.847155	22.0
38.200623	86.0
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42.033577	82.0
46.137497	23.0
51.010155	104.0
51.022846	1145.0
51.088406	25.0
51.754906	29.0
52.018497	198.0
52.058445	33.0
54.311287	31.0
55.054043	102.0
56.965027	77.0
61.008045	50.0
63.533726	34.0
63.906269	63.0
67.989845	71.0
70.882957	47.0
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76.018463	59.0
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78.033707	32566.177734
78.043793	222.0
78.48127	29.0
78.526726	33.0
78.90052	26.0
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79.035767	686.358521
84.959869	1021.231445
95.082703	81.0
96.042671	120.589233
96.045319	553.410767
96.419853	23.0
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98.068008	60.0
105.003448	60.0
105.044899	79.0
106.028702	3502.070801
106.042297	33.0
106.866867	27.0
107.084229	73.0
111.043839	82.0
114.987511	130.0
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118.066528	79.0
124.03656	95.0
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128.027298	89.0
133.098053	70.0
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140.920471	48.0
142.998871	71.0
144.532059	38.0
153.071747	51.0
154.583054	35.0
154.950073	63.0
156.091934	79.0
158.164795	23.0
161.978363	101.0
179.989594	94.0
180.140533	58.0
181.985184	171.0
198.943359	69.0
199.021301	60.0
199.06723	4446.763184
199.500427	51.0
200.292801	33.0
212.446075	24.0
214.507629	27.0
216.123413	79.0
216.129211	58.0
216.15097	51.0
217.045502	79.0
217.078934	85.0
217.201065	87.0
218.071533	56.0
218.084656	35.0
249.308868	25.0
288.825562	33.0
295.248077	25.0
317.894836	25.0
342.870911	23.0
347.972412	33.0
468.092163	48.0
484.423126	32.0
525.718872	26.0
590.461487	23.0
621.153015	27.0
662.934509	24.0
763.299255	31.0
788.225891	26.0
851.082764	27.0
932.932129	27.0
943.673218	25.0
955.545959	32.0
980.932068	23.0
998.144897	24.0
1072.053467	35.0
1145.904541	33.0
1152.121826	31.0
1184.879761	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432870
PEPMASS=215.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1O)c1ccccn1
INCHI=InChI=1S/C12H10N2O2/c15-11-7-2-1-5-9(11)14-12(16)10-6-3-4-8-13-10/h1-8,15H,(H,14,16)
INCHIAUX=VQNPYGMCQVAXJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432870
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432870
SCANS=6425
50.01413	196.989304
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74.014633	267.441193
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100.076668	75.018684
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155.32103	37.818474
155.38945	735.99585
155.405075	839.171265
155.561707	33.733997
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155.728043	55.518913
156.887619	63.311474
157.142838	54.915257
158.026413	168.845505
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173.07048	5693.280273
173.102936	55.660934
183.055252	2930.333984
188.067123	87.650963
196.0867	24.295246
201.065826	362.153259
215.081299	1543.364746
215.126602	116.380661
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432871
PEPMASS=200.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccncc1)c1ccccn1
INCHI=InChI=1S/C11H9N3O/c15-11(10-3-1-2-6-13-10)14-9-4-7-12-8-5-9/h1-8H,(H,12,14,15)
INCHIAUX=BHHBFEDLZMCGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432871
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432871
SCANS=6427
59.308571	23.817625
78.033806	13501.65918
80.049294	23939.052734
84.959282	349.947083
96.044739	23883.130859
105.044266	762.328308
107.03231	83.756836
116.931328	288.653137
121.039108	25016.386719
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140.959641	536.813843
155.059586	3014.538574
158.967392	88.790291
169.078339	127.203583
171.052078	59.790291
181.116409	403.867859
200.082657	8225.795898
200.118607	2829.711914
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432872
PEPMASS=216.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ncccc1O)c1ccccn1
INCHI=InChI=1S/C11H9N3O2/c15-9-5-3-7-13-10(9)14-11(16)8-4-1-2-6-12-8/h1-7,15H,(H,13,14,16)
INCHIAUX=MNLGMEZWHMCMJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432872
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432872
SCANS=6428
50.014778	120.898529
66.033638	330.139648
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78.043884	80.439758
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84.959587	977.991516
86.060242	162.839371
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100.074089	91.714592
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106.028938	4954.859375
120.953064	146.002151
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128.048737	897.811768
130.960236	348.203949
137.034012	380.472229
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155.059784	6315.200684
157.073013	83.591965
172.088181	105.321594
180.985931	84.010574
183.055344	2602.915283
198.06665	9072.72168
198.941788	78.837219
215.084106	264.516388
215.156799	68.530655
216.078308	1242.538086
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432874
PEPMASS=124.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=NC=CC=C1
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
INCHIAUX=SIOXPEMLGUPBBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432874
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432874
SCANS=6430
26.819328	90.0
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107.185898	65.0
107.283516	44.0
107.714188	41.0
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108.055679	206.0
108.075958	38.0
109.071411	507.566742
119.060394	70.0
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123.049683	107.0
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123.28949	33.0
124.037415	165.0
124.087227	62.0
124.100418	156.0
128.444168	50.0
418.893555	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432875
PEPMASS=225.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-picolinic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1ccccn1)N1CCc2ccccc21
INCHI=InChI=1S/C14H12N2O/c17-14(12-6-3-4-9-15-12)16-10-8-11-5-1-2-7-13(11)16/h1-7,9H,8,10H2
INCHIAUX=NBDXKODRCDMRSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432875
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432875
SCANS=6432
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165.067581	68.81601
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179.083969	28.831102
180.079498	52.912239
181.06459	22.939369
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183.068954	44.917336
191.0	80.136047
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192.066696	27.652143
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192.997864	87.334122
196.182556	24.387821
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207.031418	253.987152
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208.03479	104.248772
208.100693	66.53437
209.025696	68.070297
224.094742	37.174625
224.128296	128.117584
224.134705	38.432922
224.176163	424.218994
224.204376	27.996346
225.103851	5552.858398
225.180618	64.193764
226.099686	101.902115
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432876
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C13H19NO2/c1-10(2)7-8-14-13(16)9-11-3-5-12(15)6-4-11/h3-6,10,15H,7-9H2,1-2H3,(H,14,16)
INCHIAUX=MCCVNZMIZNAQGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432876
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432876
SCANS=6433
29.014172	82.859535
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180.101501	143348.359375
180.291641	67.794167
180.97171	54.216965
181.28775	25.0
222.149857	42242.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432877
PEPMASS=208.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C12H17NO2/c1-9(2)8-13-12(15)7-10-3-5-11(14)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,13,15)
INCHIAUX=ZCVGYMRAGDCMMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432877
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432877
SCANS=6435
39.022888	318.337372
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163.087128	75.132576
190.120712	90.329758
208.132858	3290.703369
209.128357	152.532028
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432878
PEPMASS=270.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)Cc2ccc(O)cc2)cc1
INCHI=InChI=1S/C17H19NO2/c1-12(2)14-5-7-15(8-6-14)18-17(20)11-13-3-9-16(19)10-4-13/h3-10,12,19H,11H2,1-2H3,(H,18,20)
INCHIAUX=XUAQWNDANBXRFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432878
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432878
SCANS=6437
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135.044937	66.829941
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148.11055	51.393074
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183.068298	85.089615
210.093063	686.079224
228.102936	21184.886719
270.151855	3056.5
270.169525	58.321793
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432879
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C14H21NO2/c1-2-3-4-5-10-15-14(17)11-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17)
INCHIAUX=IGFYGQXRIDEHAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432879
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432879
SCANS=6438
31.989441	165.816696
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176.105621	1080.47876
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194.117386	82610.117188
194.135971	64.879105
194.486328	55.88802
195.110168	56.085236
236.166183	24130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432880
PEPMASS=256.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
INCHI=InChI=1S/C16H17NO2/c1-2-12-3-7-14(8-4-12)17-16(19)11-13-5-9-15(18)10-6-13/h3-10,18H,2,11H2,1H3,(H,17,19)
INCHIAUX=WHWVXXWIQYGZEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432880
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432880
SCANS=6440
51.022591	299.459503
51.028461	69.205063
53.038612	182.161392
55.018299	54.524784
72.081955	61.56134
77.03833	6559.442383
77.043678	49.566696
77.046684	67.863899
79.054138	6390.064453
79.061607	41.093403
81.069069	82.95797
91.054115	153.576172
102.046638	63.379417
103.053825	5244.624512
103.060135	56.587536
105.040489	113.170288
105.044876	58.705406
105.069664	48966.171875
105.07489	68.675949
105.080276	62.641369
105.854507	18.664301
106.935387	33.690079
107.048706	25660.626953
107.061691	56.889954
108.051636	228.605911
120.080505	30.110891
122.095131	2971.616943
122.103058	40.464413
123.044144	111.864929
136.074112	65.742523
152.069138	1866.088135
163.134689	63.415859
178.082581	152.211273
256.126526	67.724052
256.135498	699.852844
256.233246	40.677052
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432881
PEPMASS=180.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C10H13NO2/c1-11(2)10(13)7-8-3-5-9(12)6-4-8/h3-6,12H,7H2,1-2H3
INCHIAUX=BLUITXBEAKYQKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432881
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432881
SCANS=6442
29.014406	438.772736
31.98975	601.0
37.007603	555.0
39.023392	2154.118652
42.034225	2592.0
43.018097	1249.321777
43.042114	1120.0
44.049583	2918.761719
46.065002	18869.0
49.007271	236.0
50.015022	4668.173828
51.022831	26506.0
53.002327	331.0
53.013042	251.0
53.038425	13311.0
54.010059	248.0
55.017662	17949.0
56.013443	2588.046631
58.064999	20000.242188
62.015099	236.0
63.022614	1649.0
65.001259	472.359344
65.038879	1279.0
66.045853	409.0
66.048058	341.0
67.052147	429.0
67.98909	268.0
72.044334	74932.0
73.040932	287.0
74.060066	3163.29126
75.022415	361.0
77.011086	250.58371
77.028725	1305.085449
77.032265	2318.917725
77.038551	423594.0
77.049446	15241.0
77.076767	524.0
77.12207	258.0
77.270889	1640.0
77.278259	736.946594
77.282028	1075.211304
79.017281	2703.140381
79.054131	92439.0
81.032982	12154.345703
86.060005	2568.946777
87.064148	403.957611
89.038612	2200.102783
90.047058	405.006927
91.055016	1788.634888
93.033379	276.0
94.041382	1841.474243
95.049057	6404.182617
96.052673	436.0
104.048523	478.793091
105.032532	712.049255
105.044548	3930.795654
105.070206	331.0
106.040215	1042.0
106.944016	329.069489
106.96566	224.0
107.006592	262.0
107.011169	366.0
107.018227	527.995605
107.023109	452.064514
107.02887	280.214996
107.033218	1418.022827
107.037224	3040.536133
107.040833	6366.463867
107.048866	1944755.0
107.061768	138897.0
107.077545	1859.146729
107.094696	6034.96875
107.131935	1692.0
107.136673	498.0
107.148346	3232.152588
107.203293	1637.413818
107.218285	1834.793091
107.267593	517.0
107.279732	1366.0
107.289528	2755.0
107.300247	1400.0
107.315125	1316.428589
107.322281	7803.0
107.330429	11705.977539
107.336357	1473.281128
119.048004	385.0
120.054977	331.0
121.027344	347.0
121.063385	436.880951
123.043015	1519.533203
132.038086	237.373413
132.043259	5027.996582
134.035187	915.138184
134.039398	246.965546
134.055893	233.0
134.095108	1308.641479
135.043091	2829.0
145.064758	326.728973
146.059769	697.0
147.066772	2012.071777
148.073639	671.822449
150.091095	1023.430237
152.10701	230.5242
160.074509	1551.0
161.080536	361.0
162.090256	612.156128
163.099594	410.0
165.077667	679.0
180.101624	115320.0
180.118179	1014.0
180.473206	251.181824
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432882
PEPMASS=324.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C17H16F3NO2/c1-21(16(23)10-12-4-8-15(22)9-5-12)11-13-2-6-14(7-3-13)17(18,19)20/h2-9,22H,10-11H2,1H3
INCHIAUX=WBTAROJSWSHGNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432882
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432882
SCANS=6443
44.049904	110.983017
45.034054	168.104065
75.023033	68.651817
77.039024	476.28241
79.054253	131.475616
83.030792	68.530769
87.042892	72.851379
89.038643	139.849197
91.054291	357.409851
98.014	69.915092
105.070175	79.286644
107.048706	11179.362305
107.05999	158.853561
109.04464	5987.469238
119.028564	494.877197
119.048309	280.068817
135.043701	78.554138
136.075333	138.264832
137.036438	110.709145
139.034836	629.007935
139.041702	93.462845
141.049377	81.331207
147.034149	154.308777
147.040558	51.668797
148.073425	211.303635
158.945251	26.777069
159.04071	40467.941406
159.055313	111.889549
159.078476	43.365166
159.313583	36.628448
160.99292	42.726124
164.069489	378.506195
178.076874	72.726128
184.062088	75.885338
190.082733	3219.856445
194.072906	97.815239
195.076965	82.097679
197.069473	81.165604
197.093842	143.806717
205.065704	87.354568
209.056778	57.834396
212.065018	54.165604
225.071609	181.859802
230.054474	72.462845
231.059235	139.237732
236.10881	731.511169
245.07872	1992.714722
247.094482	763.002197
249.001083	110.256462
256.115021	2127.408447
265.032776	152.675186
265.086121	1302.427856
273.077118	367.157043
276.123199	53.811031
282.113464	62.736721
304.11795	173.581711
323.22467	298.974609
324.098724	193.254852
324.125244	17731.414062
324.14917	89.611465
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432884
PEPMASS=302.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)Cc2ccc(O)cc2)ccc1O
INCHI=InChI=1S/C17H19NO4/c1-22-16-10-13(4-7-15(16)20)8-9-18-17(21)11-12-2-5-14(19)6-3-12/h2-7,10,19-20H,8-9,11H2,1H3,(H,18,21)
INCHIAUX=LDJDWRQNOUSRQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432884
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432884
SCANS=6446
78.045799	1228.676636
91.054527	10850.450195
105.032547	52.119823
106.041298	858.24823
108.077812	807.418213
121.031128	72.06414
121.063828	28174.845703
121.074837	65.390961
136.073959	1594.779419
139.074646	145.574341
151.074265	60884.4375
151.090027	113.659477
151.693649	25.521282
196.120178	171.140823
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432885
PEPMASS=302.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_2,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)Cc2ccc(O)cc2)c(OC)c1
INCHI=InChI=1S/C17H19NO4/c1-21-15-8-5-13(16(10-15)22-2)11-18-17(20)9-12-3-6-14(19)7-4-12/h3-8,10,19H,9,11H2,1-2H3,(H,18,20)
INCHIAUX=JNKCZBFVPQGINX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432885
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432885
SCANS=6447
25.148338	22.0
35.197193	33.0
40.42268	21.0
43.055023	100.0
55.018261	60.0
62.23341	23.0
65.038445	87.0
77.038773	507.626862
79.054298	426.0
80.061722	885.878357
80.985123	33.0
81.067719	60.0
82.039841	98.0
84.960037	81.0
87.108864	42.0
89.037109	195.0
90.045509	468.0
91.04715	54.0
91.05439	2269.545654
92.026016	45.0
92.457161	34.0
93.033913	126.0
94.041191	151.0
95.050774	95.0
99.079659	79.0
105.019447	113.0
105.029396	71.0
105.032433	161.0
105.035461	59.0
106.041267	478.0
107.038948	54.0
107.049026	5584.025391
107.061409	81.0
107.949364	31.0
107.999596	100.0
108.056831	1761.799438
108.071381	29.0
115.261276	55.0
118.041092	464.0
119.038307	65.0
119.061989	31.0
121.061996	127.0
123.078667	59.0
123.786789	21.0
129.100815	57.0
130.064468	52.0
132.056961	29.0
135.042313	1596.01355
135.054611	109.0
136.053711	165.0
136.057465	77.0
136.073914	1338.767944
143.748627	23.0
147.672928	43.0
150.006943	91.0
151.048019	28.0
151.064423	208.0
151.074127	38849.078125
151.088028	121.0
151.180222	30.0
151.211761	50.0
151.341614	25.0
151.352539	42.0
151.583252	26.0
152.095108	59.0
152.141357	21.0
153.87442	29.0
208.466644	20.0
237.589111	42.0
239.182632	63.0
241.096985	76.0
269.088959	88.0
269.097046	81.0
288.178406	40.0
302.126648	46.0
332.834381	29.0
365.757416	22.0
373.210693	27.0
393.568909	47.0
409.920563	28.0
411.76239	21.0
486.833252	25.0
544.028687	23.0
547.71698	37.0
551.906677	25.0
563.498474	28.0
573.78949	21.0
665.516235	24.0
694.332825	21.0
700.599792	27.0
720.32666	36.0
746.908447	32.0
765.876099	21.0
825.099976	22.0
893.573425	27.0
918.037354	31.0
981.793213	23.0
992.997742	30.0
1017.525818	21.0
1021.624573	27.0
1035.144287	33.0
1116.437134	30.0
1257.03479	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432887
PEPMASS=258.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
INCHI=InChI=1S/C15H15NO3/c1-19-14-8-4-12(5-9-14)16-15(18)10-11-2-6-13(17)7-3-11/h2-9,17H,10H2,1H3,(H,16,18)
INCHIAUX=GLNQWXREISKVTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432887
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432887
SCANS=6451
53.039074	81.129021
77.038506	4030.623779
79.053787	886.390869
80.048744	259.651764
81.057373	881.591125
86.098129	133.490952
92.049271	2388.945557
93.051468	140.820709
93.05751	4866.287598
94.063766	109.393349
95.049889	107.480225
104.05014	192.867294
107.048943	30648.916016
107.060715	66.021446
108.043716	484.979462
109.062866	89.168564
110.037231	80.896111
122.059563	467.484863
124.075012	14483.072266
124.081818	100.881699
132.042953	115.971176
133.049866	59.200737
135.044937	149.466156
136.075302	334.186676
137.054886	48.103886
164.071457	157.870972
197.085541	107.856567
209.083267	115.774132
225.079117	63.329758
240.104156	662.262085
258.115662	4716.081055
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432888
PEPMASS=136.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432888
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432888
SCANS=6453
51.022877	565.382019
65.039551	462.446198
77.038452	1659.777466
79.054649	533.825439
91.054169	3085.253662
103.053307	712.412903
106.063873	469.469086
106.066704	178.845306
115.053757	702.161682
117.069481	441.610413
119.084709	1906.457153
120.077263	206.116089
121.086769	1754.159424
136.110382	608.382019
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432889
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432889
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432889
SCANS=6454
90.033646	167.397629
93.057274	202.09668
151.050934	72.218643
151.056107	136.84581
167.071609	96.063255
178.063522	375.229889
195.091431	6345.048828
196.08992	282.677368
237.955811	25.874565
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432890
PEPMASS=122.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432890
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432890
SCANS=6455
39.022182	108.590958
41.040089	49.854855
42.03363	729.882019
42.037949	85.745232
43.01762	26.0902
50.014805	441.512726
52.017357	266.855347
52.030479	2456.29126
53.040314	34.038567
65.000603	43.887878
65.926682	39.12896
66.033653	138.030914
67.042084	143.639542
67.05442	147.033768
68.049446	54.013763
70.06485	115.840111
71.928635	128.373611
77.037621	346.632202
78.033211	88.999138
78.033501	2472.655029
78.042831	62.324413
78.983719	74.308235
79.029411	201.618515
79.03598	77.51059
79.041412	23148.125
79.04715	30.305264
79.053604	206.465546
79.80127	16.126902
80.037399	60.552383
80.043602	410.860626
80.058327	92.467697
80.118538	21.430428
82.065193	120.187431
83.060631	871.755432
90.035095	76.863571
91.05513	45.618622
93.070045	34.330322
94.051086	54.715244
94.06385	61.00367
94.066093	123.096931
95.050179	104.509552
95.068741	21.794464
95.087433	61.415195
104.047508	49.060947
105.043823	249.360641
106.065468	138.454956
106.959763	29.381289
107.033844	20.667036
107.060127	40889.113281
107.068268	44.772713
107.072144	156.786743
107.298225	15.537425
107.390343	17.274443
107.984673	15.389222
108.004662	14.357527
108.055679	181.665939
108.060814	524.006836
108.078735	61.365635
108.206497	20.291235
121.076012	123.455162
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123.023605	23.474533
123.066605	29.122009
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123.091202	29281.625
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124.086433	1701.41394
124.091675	29.03606
124.099716	179.282288
124.126991	22.263029
328.60849	15.638129
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432891
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432891
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432891
SCANS=6456
41.038704	106.216713
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120.080185	4232.662598
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191.000824	59.912537
211.122391	79.300301
241.146515	1780.660522
242.141098	69.104111
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432892
PEPMASS=94.0648
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=CC=C1
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432892
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432892
SCANS=6457
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886.552795	23.0
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1016.874573	27.0
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1241.262695	24.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432893
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432893
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432893
SCANS=6458
29.013136	83.226189
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38.002903	51.19574
38.660069	14.853181
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41.001568	39.56702
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42.033821	31.970091
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44.047668	25.386896
44.050125	86.533127
53.002846	25.963934
53.010132	19.698252
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58.065304	62.706051
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72.080154	131.88501
74.095924	139.445694
74.098076	45.212334
102.124176	31.704515
102.12809	306.668274
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432894
PEPMASS=240.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_diethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)N(CCO)CCO
INCHI=InChI=1S/C12H17NO4/c14-7-5-13(6-8-15)12(17)9-10-1-3-11(16)4-2-10/h1-4,14-16H,5-9H2
INCHIAUX=RZZUZYMEIYJQNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432894
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432894
SCANS=6459
44.048897	84.47258
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432895
PEPMASS=222.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)N1CCOCC1
INCHI=InChI=1S/C12H15NO3/c14-11-3-1-10(2-4-11)9-12(15)13-5-7-16-8-6-13/h1-4,14H,5-9H2
INCHIAUX=VICPHTMDRDNTOD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432895
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432895
SCANS=6461
41.041054	57.400986
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432896
PEPMASS=254.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)N1CCc2ccccc21
INCHI=InChI=1S/C16H15NO2/c18-14-7-5-12(6-8-14)11-16(19)17-10-9-13-3-1-2-4-15(13)17/h1-8,18H,9-11H2
INCHIAUX=OYMSQZVZBCOFJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432896
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432896
SCANS=6462
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432897
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432897
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432897
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432898
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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SMILES=O=C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12
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INCHIAUX=WKMNLFUZJJMTCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432898
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432898
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274.085815	114.0
276.341431	22.0
279.204468	75.0
279.671234	23.0
281.692932	26.0
294.120178	217.0
297.107208	107.0
304.775299	21.0
311.1315	61.0
311.147156	71.0
352.958984	38.0
356.309052	21.0
370.748322	29.0
380.664032	23.0
388.758881	23.0
415.82254	23.0
440.427551	29.0
450.560516	25.0
617.583435	21.0
647.802551	29.0
658.203125	20.0
668.166138	23.0
732.957642	21.0
830.220581	21.0
846.018799	29.0
885.921265	26.0
922.823792	31.0
1033.174072	25.0
1063.833862	29.0
1168.525146	23.0
1201.082886	26.0
1204.713623	27.0
1274.395996	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432900
PEPMASS=288.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C16H17NO4/c18-13-4-1-11(2-5-13)10-16(21)17-8-7-12-3-6-14(19)15(20)9-12/h1-6,9,18-20H,7-8,10H2,(H,17,21)
INCHIAUX=IPFKZXLUOQVDFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432900
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432900
SCANS=6468
51.026451	52.0
51.216927	39.0
53.03841	92.0
55.017521	76.0
55.054119	125.0
65.036842	79.0
67.05426	59.0
68.050613	189.0
69.068863	81.0
76.565735	91.0
77.038727	3223.888672
77.795746	41.0
77.974251	33.0
79.018013	94.0
79.054886	497.078094
80.049294	35.0
81.045502	97.0
81.057053	75.0
81.059715	88.0
81.069489	88.0
82.065666	1447.064819
83.027634	67.0
83.074387	62.0
84.081955	59.0
84.960442	132.0
86.061287	74.0
91.054665	86.0
91.706375	116.0
92.049828	183.0
92.420151	86.0
95.017097	65.0
95.0476	274.0
95.051125	214.0
96.044609	1248.0
101.395996	82.0
104.80806	39.0
106.454834	52.0
106.695213	36.0
106.978714	81.0
107.009331	37.0
107.026688	56.0
107.03717	215.771027
107.048691	44529.0
107.170654	102.0
107.42411	37.0
107.952415	58.0
108.030342	38.0
108.043182	346.259613
109.064857	174.0
109.072685	39.0
109.534798	39.0
110.059486	428.953888
111.067337	4414.766113
111.078781	82.0
112.050041	106.0
112.053169	92.0
119.049057	179.0
119.085663	49.0
121.029411	69.0
122.035713	444.0
122.059296	1966.518433
122.073677	41.0
123.07412	138.0
123.528938	37.0
124.037323	540.0
124.048172	84.0
137.058472	218.0
139.061752	2698.018555
139.074326	96.0
140.046432	66.0
147.079987	42.0
149.061005	54.0
153.054245	74.0
153.37178	41.0
153.707993	45.0
154.076706	142.0
154.085098	36185.023438
154.097702	58.0
154.120514	84.0
154.205032	56.0
154.448959	39.0
154.759354	56.0
154.884567	41.0
155.011078	55.0
155.069168	1777.96936
155.081711	265.0
159.019272	59.0
166.050568	90.0
166.072449	131.0
169.049332	83.0
180.064758	65.0
192.061874	98.0
194.086868	68.0
195.135742	84.0
199.112976	50.0
209.122467	48.0
212.080765	65.0
224.073059	63.0
227.069504	70.0
235.128586	67.0
239.087997	52.0
243.120453	89.0
243.134308	59.0
266.7052	40.0
270.112823	95.0
271.188477	91.0
287.239471	52.0
288.125427	3157.876465
498.401764	42.0
808.070862	39.0
941.54541	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432901
PEPMASS=256.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCCc1ccccc1
INCHI=InChI=1S/C16H17NO2/c18-15-8-6-14(7-9-15)12-16(19)17-11-10-13-4-2-1-3-5-13/h1-9,18H,10-12H2,(H,17,19)
INCHIAUX=BFXBKUXOHGIALT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432901
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432901
SCANS=6470
51.023388	142.909012
51.025494	151.290176
53.038929	85.898598
55.017712	90.34269
77.038528	3691.645508
79.053795	1607.338379
81.032066	81.916252
89.038712	135.706207
90.044121	103.923042
91.054352	166.82843
94.065445	79.772751
95.08477	81.646896
103.053902	269.094147
105.043579	120.475327
105.069252	1968.787598
106.064865	6181.765137
106.073318	101.797195
106.951187	110.209595
107.048798	41506.914062
107.059006	97.276146
107.072594	21618.824219
107.085609	55.430058
107.65506	29.937077
119.072441	95.961517
121.088066	158.971939
121.979134	106.846085
122.095528	41087.652344
122.112518	41.076958
134.095169	157.888184
135.042892	133.220001
147.06543	81.940697
162.090286	93.685379
222.093216	82.860115
223.101898	203.604797
238.124619	424.07193
256.13562	7374.571289
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432902
PEPMASS=378.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C17H13F6NO2/c18-16(19,20)12-5-11(6-13(8-12)17(21,22)23)9-24-15(26)7-10-1-3-14(25)4-2-10/h1-6,8,25H,7,9H2,(H,24,26)
INCHIAUX=LWQRYCYOQRPKFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432902
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432902
SCANS=6472
73.065826	1937.330811
77.038017	279.465881
79.052826	115.715317
91.054329	93.831947
107.048622	10876.78418
107.061073	50.590981
115.07663	58.409275
127.035522	153.950378
127.109871	35.884342
136.072891	88.500465
138.024094	176.122375
145.121994	161.826141
158.031769	250.598755
177.031921	525.556396
187.013565	218.216614
197.093246	61.859375
204.043137	47.773315
207.022598	341.052582
224.050125	836.615784
227.012924	75.34594
227.0298	10434.59082
227.053116	39.68269
242.075729	87.769173
244.058746	955.653564
257.082336	31.235563
261.050476	28.328321
263.069244	83.225746
270.077667	153.940475
279.96225	54.50946
280.056915	37.484207
290.085358	328.838287
293.059631	57.921494
295.076477	142.094437
301.069061	117.074425
310.08844	494.236359
310.097687	38.322559
313.061768	65.19632
313.069122	178.394852
315.084747	52.375336
318.075653	76.541748
333.077911	69.318138
338.083496	792.342102
358.089325	1006.171875
378.09613	7651.061523
379.085846	39.618336
379.108673	51.800304
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432903
PEPMASS=310.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C16H14F3NO2/c17-16(18,19)13-5-1-12(2-6-13)10-20-15(22)9-11-3-7-14(21)8-4-11/h1-8,21H,9-10H2,(H,20,22)
INCHIAUX=CPLPFXMFHZWDSY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432903
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432903
SCANS=6473
77.038269	406.19928
79.055389	188.475067
83.028847	436.898865
89.039337	92.445496
91.05378	247.805771
99.023209	158.753769
101.058044	128.762466
105.070305	76.038269
107.048767	11193.661133
109.044243	8755.637695
119.028275	681.699646
119.048836	123.401436
129.101929	605.178162
136.0746	528.993164
139.032822	893.125427
147.034439	521.17334
150.053787	195.251251
156.059799	163.243332
159.040512	51362.328125
159.055084	150.535751
176.066422	1403.394165
180.102341	200.31987
181.103302	163.081573
183.060104	90.442596
194.071106	257.092407
222.09317	123.926361
225.071045	117.805763
231.061188	224.27002
242.09906	1076.803101
245.079514	1486.7854
265.087708	231.763809
272.091095	307.26474
273.072968	124.03537
290.104095	356.846161
309.207672	111.714264
310.108368	7438.573242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432904
PEPMASS=242.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)NCc1ccccc1
INCHI=InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-15(18)16-11-13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)
INCHIAUX=SRLAGMQXPJLLIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432904
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432904
SCANS=6474
63.021816	176.108322
65.03878	3047.022949
77.038185	768.059937
79.054871	166.605713
81.068298	79.285675
84.959442	77.982819
91.05452	64561.917969
107.048691	7968.186523
119.049522	195.20433
136.073853	479.823517
164.068756	152.815079
197.129913	140.339127
200.110428	80.57164
241.171982	35.862843
242.117783	575.343079
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432905
PEPMASS=246.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)Nc1ccc(F)cc1
INCHI=InChI=1S/C14H12FNO2/c15-11-3-5-12(6-4-11)16-14(18)9-10-1-7-13(17)8-2-10/h1-8,17H,9H2,(H,16,18)
INCHIAUX=NPQFAGAPBOEXHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432905
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432905
SCANS=6476
51.022121	203.148926
55.017807	142.188141
55.053638	95.990097
58.06506	67.990097
65.038383	736.032349
74.013687	84.521431
75.023155	674.443115
77.038193	4681.749512
77.045067	100.359741
79.054169	1327.379028
81.032402	224.158569
81.068848	102.640259
84.960335	77.881172
85.045547	134.448868
91.054665	57.201302
92.049286	2326.393066
95.02903	1204.376709
105.069504	58.108925
107.04866	43890.378906
109.100174	93.349838
110.04023	102.518181
111.048431	184.283783
112.055168	11858.860352
112.066406	68.089119
123.036057	241.346588
124.055016	166.356491
124.086319	321.200134
135.041733	101.975479
218.102493	50.23101
228.082138	683.06958
246.094238	1948.402588
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432906
PEPMASS=225.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_3-chloroaniline [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)Nc1cccc(Cl)c1
INCHI=InChI=1S/C14H12ClNO2/c15-11-2-1-3-12(9-11)16-14(18)8-10-4-6-13(17)7-5-10/h1-7,9,17H,8H2,(H,16,18)
INCHIAUX=PEABDVUUVFHVKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432906
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432906
SCANS=6478
42.999527	379.459045
44.978947	222.330948
45.015251	1296.050659
47.011795	445.746643
61.01041	297.841309
73.046486	6809.448242
74.046089	1091.435791
75.025505	1420.821411
75.04203	489.047699
76.024124	203.675827
86.042831	68.384247
89.951599	97.954659
102.966339	366.626495
115.002487	1205.534424
115.998665	139.80986
116.99736	379.922943
117.018654	356.184509
117.981216	102.700478
118.017822	177.122116
118.997154	2691.342285
119.041504	74.489655
120.001839	40.270729
120.975212	138.881851
120.994156	1015.236084
122.007408	71.297531
122.032082	91.82856
132.00209	104.743835
132.920471	134.020691
133.003082	161.421646
133.011871	3655.818604
134.018036	147.192108
135.008347	1083.168091
135.012924	175.147003
135.028549	167.366638
138.010559	203.440338
147.026642	116.725945
147.93927	124.755226
151.023788	97.292801
152.020844	64.40493
160.954514	449.428406
160.971252	110.898941
161.952393	520.070068
162.966736	831.433594
163.933121	147.95665
163.967255	1390.549194
164.947021	246.479721
164.984253	929.581848
165.98439	970.511597
166.979782	612.839111
174.972305	62.020683
175.976776	657.579285
176.975555	876.887085
177.95517	58.766506
179.99884	133.144791
180.998398	282.033417
190.021469	1130.922485
190.028931	164.870056
191.000504	10124.001953
191.973755	89.487671
192.001099	13968.043945
192.012314	86.83651
192.979797	2046.117188
193.996033	883.817017
194.011765	129.672211
208.032913	30320.097656
209.010025	445.61377
209.02977	31451.527344
210.010681	762.476135
226.043503	2112.311035
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432907
PEPMASS=262.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)Nc1cccc(Cl)c1
INCHI=InChI=1S/C14H12ClNO2/c15-11-2-1-3-12(9-11)16-14(18)8-10-4-6-13(17)7-5-10/h1-7,9,17H,8H2,(H,16,18)
INCHIAUX=PEABDVUUVFHVKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432907
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432907
SCANS=6479
51.025253	76.216301
93.056992	1021.610901
107.048462	3161.585449
107.061066	92.959702
128.024887	1784.063232
202.102875	71.392311
261.113251	97.567856
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432908
PEPMASS=228.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Cc1ccc(O)cc1)Nc1ccccc1
INCHI=InChI=1S/C14H13NO2/c16-13-8-6-11(7-9-13)10-14(17)15-12-4-2-1-3-5-12/h1-9,16H,10H2,(H,15,17)
INCHIAUX=BUNREJDOLFXPMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432908
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432908
SCANS=6481
51.022793	264.125153
55.017696	126.359406
58.064743	99.178337
77.038406	10747.847656
77.049614	52.158779
79.053467	1487.439697
84.044571	92.287056
91.054932	68.883064
92.050774	99.910835
93.057587	399.645691
94.045784	41.523659
94.065285	26033.033203
94.072426	83.203362
94.079666	78.431755
100.111084	167.281189
107.035156	109.34259
107.048637	37576.890625
107.060425	112.779823
117.057289	72.72702
165.069595	184.802505
183.076324	143.40947
185.09343	78.406723
210.092209	460.623383
228.103241	2275.806152
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432909
PEPMASS=72.0442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=acrylamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(N)=O
INCHI=InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
INCHIAUX=HRPVXLWXLXDGHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432909
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432909
SCANS=6482
38.201752	22.0
40.013817	29.0
45.06517	27.0
52.800976	22.0
55.698143	21.0
66.078491	23.0
71.902374	22.0
94.540825	33.0
103.41124	21.0
118.913269	23.0
163.726685	23.0
178.527618	27.0
217.767731	21.0
219.370834	31.0
228.012009	24.0
230.521851	34.0
272.989258	24.0
289.616882	26.0
302.112122	25.0
317.478271	27.0
412.120453	39.0
412.533173	25.0
440.028595	22.0
444.038422	27.0
450.546844	23.0
456.77359	33.0
477.135925	21.0
519.401794	33.0
526.407288	33.0
560.586365	21.0
603.329956	23.0
607.970215	21.0
611.48822	21.0
642.571655	21.0
645.02002	21.0
666.123779	22.0
694.874573	27.0
698.930054	24.0
879.733826	20.0
1063.130737	21.0
1068.713257	29.0
1136.783569	23.0
1203.93042	52.0
1211.487671	33.0
1298.213379	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432910
PEPMASS=266.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1ccc(OC)c(OC)c1
INCHI=InChI=1S/C15H23NO3/c1-4-5-6-7-10-16-15(17)12-8-9-13(18-2)14(11-12)19-3/h8-9,11H,4-7,10H2,1-3H3,(H,16,17)
INCHIAUX=WBTZKHUPMLWGPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432910
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432910
SCANS=6483
41.039394	286.384094
43.054501	206.463959
44.013557	233.34996
51.024063	54.034729
53.038933	139.346512
58.065132	50.005089
65.039101	112.021805
66.046844	595.616333
77.031929	37.629948
77.038567	3552.406982
78.046204	142.321289
78.046394	426.105835
79.054146	1813.506592
81.033516	2064.706543
81.069664	419.390778
83.050186	53.387997
84.958641	45.181866
86.060303	1472.30603
86.096718	418.262085
91.040184	83.661591
91.055313	246.148178
92.025299	505.383514
93.036186	68.819702
93.070663	68.024139
94.041237	2552.894775
95.060165	610.31012
96.05703	1885.540649
103.017479	119.209641
103.041115	191.368896
103.121826	170.122665
104.028793	59.100796
105.03183	139.416763
105.033134	152.653885
105.036613	80.286713
105.069389	52.067722
107.011864	192.744354
107.049034	2449.922363
108.020157	55.855167
108.050476	86.047188
108.056923	3293.748779
109.028084	8344.413086
109.143883	35.158451
110.033524	51.516155
112.085075	124.439781
119.036041	81.997826
119.071289	59.672218
120.04422	573.06897
121.029137	615.799866
122.035545	2375.971436
122.044365	95.774689
122.058868	42.226723
123.069618	63.395386
124.041458	52.724411
124.051704	35957.234375
124.064697	79.612221
124.294899	22.037863
124.6996	19.3018
125.059303	83.998962
128.061966	49.872475
128.10788	109.586571
131.034744	225.475555
133.028702	49.27692
134.094238	89.380959
134.098206	46.042042
135.045532	75.564445
136.051254	61.135239
137.059464	4389.482422
138.817047	29.26524
139.024811	20.820345
139.066223	38.777603
139.075211	33167.347656
139.087906	121.993843
139.107941	54.270237
139.136917	20.171799
140.074661	181.805984
148.038895	1093.949829
149.047714	1392.220337
150.045639	57.160637
151.037903	1699.517212
151.075958	375.537994
154.027985	50.721714
155.069916	64.563774
156.147812	183.798096
162.090729	151.60817
164.070251	11774.095703
164.08931	49.311497
165.025269	69.397949
165.042526	79.347382
165.054611	52459.945312
165.176819	33.329456
166.034424	22.628345
166.097397	468.305573
181.121078	142.670807
182.081039	3941.523682
189.091354	47.03624
192.101074	607.928894
194.073349	48.949566
194.079514	179.144897
206.116669	51.648384
207.103653	105.735641
208.095078	224.246292
209.104263	479.006897
219.209152	46.54187
224.128143	14212.177734
224.143112	64.587326
224.160706	39.65258
266.174713	5891.705566
266.491364	26.372437
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432911
PEPMASS=286.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
INCHI=InChI=1S/C17H19NO3/c1-4-12-5-8-14(9-6-12)18-17(19)13-7-10-15(20-2)16(11-13)21-3/h5-11H,4H2,1-3H3,(H,18,19)
INCHIAUX=ZGIYSMHIBSYNFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432911
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432911
SCANS=6485
40.982887	40.228973
44.012981	119.429291
51.023701	209.480042
53.038864	132.420685
65.039276	97.886658
67.054901	79.50901
77.024551	45.362602
77.038635	5709.839355
78.044403	360.721924
79.054466	6090.081055
80.061668	66.950722
81.033905	645.025696
81.068321	93.21344
81.071281	176.66304
91.053528	118.305161
92.026306	117.457443
94.041435	812.528931
95.048141	150.667343
95.084763	89.395874
96.057037	1147.335083
102.046852	42.106064
103.054153	5748.956543
104.060722	115.245247
104.969788	53.498989
105.007744	23.282812
105.024956	50.267578
105.048203	44.771248
105.056549	152.481125
105.069756	65600.023438
105.083267	61.670921
106.076614	261.644348
107.048889	1288.848755
108.056984	2569.337891
109.02874	2817.079834
109.064011	460.353699
122.032715	44.960369
122.036179	208.551865
123.043922	49.847561
124.051697	16837.103516
137.058838	479.551849
137.06308	180.565552
139.075073	30522.679688
139.135742	41.790085
139.153427	43.959202
151.036621	96.770828
157.099136	43.957874
165.05452	4333.594727
165.065094	72.027397
182.081177	9696.766602
286.142548	110.825645
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432913
PEPMASS=183.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=methyl vanillate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC1=CC(C(OC)=O)=CC=C1O
INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432913
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432913
SCANS=6487
31.989822	162.401474
37.008327	276.039856
38.014999	289.108795
39.023811	4273.702148
40.031548	607.893494
41.038979	2043.966187
43.01841	432.684814
44.998009	1393.935791
45.034054	227.022903
50.015671	2148.98877
51.023418	11467.34375
51.994263	171.136932
52.026676	101.414825
52.031208	2483.176514
53.003075	484.675201
53.01738	105.933426
53.032669	137.203552
53.039074	32590.294922
53.04715	87.513176
53.997971	151.448883
54.010067	269.637054
55.018101	2601.82959
55.054768	282.096771
59.011833	214.760788
61.008003	156.119232
62.015221	504.248596
63.023216	4668.977051
63.033035	85.743744
64.024872	140.383209
65.03891	35391.757812
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66.007545	92.572723
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67.054352	14007.40625
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68.02594	830.829163
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82.040825	688.902771
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104.025749	262.898712
105.033333	2349.687012
105.044792	652.396545
107.012817	5488.450684
107.049179	18557.865234
108.020988	373.113098
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108.043678	109.83358
108.0494	131.3853
108.0569	121068.960938
108.069382	739.228088
108.33194	194.412979
108.345093	289.269958
109.01561	109.585991
109.028442	81500.367188
110.032486	448.914886
110.072304	262.614014
111.006958	197.306503
111.080658	687.166382
119.013191	518.314941
120.020485	625.108826
121.028366	9955.295898
121.039642	277.281982
122.036285	14834.574219
123.037148	93.11528
124.013634	86.38958
124.037918	234.553848
124.043808	431.795227
124.051903	163550.578125
124.065536	2697.413086
124.346466	510.746521
124.360306	671.830627
126.031395	159.433685
135.04364	646.567749
135.04776	160.213745
135.055649	536.213623
137.02446	116.300491
137.059616	10280.492188
139.02034	94.433456
139.061951	199.188705
139.075317	103813.195312
139.089722	367.139648
139.388611	92.781631
139.402176	181.300812
141.052017	91.460915
149.022232	438.735474
150.031067	2758.792236
152.045898	222.987
153.018387	198.843536
155.070587	91.864052
165.054779	32512.386719
183.066055	272.803833
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432914
PEPMASS=318.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3,5-dimethoxyaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NC(=O)c2ccc(OC)c(OC)c2)cc(OC)c1
INCHI=InChI=1S/C17H19NO5/c1-20-13-8-12(9-14(10-13)21-2)18-17(19)11-5-6-15(22-3)16(7-11)23-4/h5-10H,1-4H3,(H,18,19)
INCHIAUX=ZULSMSILMGNCDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432914
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432914
SCANS=6488
160.048859	975.358398
165.053696	277.639435
204.038773	2120.436279
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432916
PEPMASS=210.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(C)C)cc1OC
INCHI=InChI=1S/C11H15NO3/c1-12(2)11(13)8-5-6-9(14-3)10(7-8)15-4/h5-7H,1-4H3
INCHIAUX=WSSLDBVWUSSAGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432916
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432916
SCANS=6490
39.023994	288.434937
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42.034203	681.496826
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44.013424	115.381104
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53.003174	100.427109
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111.006538	359.880524
111.011574	115.831207
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120.02124	712.447205
121.028282	9097.632812
121.033501	277.293427
122.036263	15447.513672
123.009529	115.326492
123.042915	461.923889
124.051598	614.76178
126.031227	300.015533
133.015884	73.977829
135.044586	699.473022
137.059647	30191.564453
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141.055389	76.876389
149.022552	1264.54541
150.030838	353.964264
151.03743	82.500122
153.053711	224.270233
154.026566	182.289597
164.942261	76.684593
165.023727	55.130192
165.041092	644.537415
165.054703	182201.46875
165.070419	4268.308105
165.394211	484.811676
165.409775	824.560791
194.080475	427.957306
195.090546	123.326492
210.112366	7161.556641
211.108353	96.269402
211.122025	82.202881
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432917
PEPMASS=354.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1OC
INCHI=InChI=1S/C18H18F3NO3/c1-22(11-12-4-7-14(8-5-12)18(19,20)21)17(23)13-6-9-15(24-2)16(10-13)25-3/h4-10H,11H2,1-3H3
INCHIAUX=OVWIOQJOGTWQEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432917
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432917
SCANS=6491
65.037941	97.933861
66.046021	81.538063
69.033913	72.863846
74.014267	83.970322
77.038521	945.914307
79.054329	665.561523
81.068939	291.250702
83.028557	313.787292
90.046349	74.485352
92.025986	75.358551
94.040771	843.068237
95.028122	103.029205
98.014648	258.049866
107.049149	136.693985
108.055199	114.007027
109.030144	70.795807
109.044357	6180.53125
109.063622	499.117401
113.019417	76.751114
119.028587	192.257614
119.033279	81.262772
121.027954	159.506744
122.035995	1416.933105
126.029015	54.731133
135.045059	153.660233
136.051697	351.938416
137.059341	3219.593018
139.034134	723.031189
147.03334	139.803604
148.036362	252.888229
148.041565	204.843536
151.075516	470.02005
151.097809	44.5574
158.908157	82.917381
158.998657	74.403038
159.041351	78695.96875
165.01886	54.258118
165.029602	65.466774
165.05452	40775.875
165.066437	76.047272
178.086258	1835.982056
179.069824	105.823807
180.064774	98.675545
181.063354	109.389442
194.081177	287.386505
195.088867	412.686005
197.073853	69.589607
208.096344	95.946922
216.062027	82.635475
225.097015	102.260452
267.063354	50.78616
277.104645	317.586823
282.085266	970.282776
297.11084	148.377533
334.124481	277.280884
353.211334	118.852531
353.229218	8851.791992
353.261749	14.082876
354.112915	131.335602
354.130707	17268.046875
354.218994	69.65345
355.146118	97.479019
355.212799	92.815788
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432918
PEPMASS=284.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)N2CCc3ccccc32)cc1OC
INCHI=InChI=1S/C17H17NO3/c1-20-15-8-7-13(11-16(15)21-2)17(19)18-10-9-12-5-3-4-6-14(12)18/h3-8,11H,9-10H2,1-2H3
INCHIAUX=DSDVQMLKVJYHMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432918
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432918
SCANS=6492
39.022308	101.984436
43.021561	98.441277
51.023266	270.847351
53.038406	140.728424
65.039299	205.216385
66.046593	1237.906128
69.033371	316.533112
77.038368	4008.295166
79.054451	2144.023926
81.071083	563.329834
84.959549	66.946274
91.054726	707.967407
92.025658	828.886658
94.041321	2722.651367
95.046822	163.990005
105.032486	450.159546
105.044258	123.108925
107.01313	632.875122
107.046318	160.332352
107.050049	309.530212
109.06469	1585.584229
114.960991	81.984436
118.064377	1051.208984
118.0784	105.216377
121.027687	990.280212
122.035767	2998.254883
123.079613	74.891075
128.040817	86.659134
128.049118	5347.099609
135.042114	193.30278
137.058868	5288.505859
146.06015	6099.460938
165.042404	119.558723
165.05452	53529.148438
165.069534	125.705818
165.394089	24.790663
284.128448	2816.692139
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432919
PEPMASS=316.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC
INCHI=InChI=1S/C19H25NO3/c1-22-16-4-3-15(8-17(16)23-2)18(21)20-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H,20,21)
INCHIAUX=IQINEFSQCFXZEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432919
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432919
SCANS=6493
27.204082	24.0
55.056072	191.0
57.299271	20.0
64.222137	21.0
67.054802	197.0
67.374458	35.0
69.074432	84.0
77.038628	1051.756958
77.043594	90.0
78.300095	22.0
79.054367	1820.495972
79.059753	96.0
79.063263	90.0
80.919014	22.0
81.070335	1069.0
84.840454	31.0
91.054794	569.439453
93.020645	98.0
93.069168	4157.320312
95.081696	68.0
95.085541	111.0
101.563354	27.0
105.046066	64.0
105.070335	197.0
107.085655	3182.463623
108.087349	51.0
109.065071	51.0
113.093407	42.0
115.47718	26.0
120.088905	62.0
121.242088	21.0
124.454979	62.0
127.197487	49.0
133.099792	60.0
133.10321	43.0
135.108459	90.0
135.116608	44217.675781
135.131393	60.0
135.313812	23.0
135.398758	46.0
135.509003	37.0
135.743408	31.0
135.910141	35.0
135.925095	31.0
135.968811	23.0
135.979172	36.0
136.060867	86.0
136.289993	37.0
136.572342	21.0
136.858444	34.0
137.342514	35.0
137.417679	40.0
141.401779	28.0
145.213242	21.0
149.129608	66.0
164.07222	218.0
164.733139	29.0
169.437866	24.0
172.073181	84.0
178.074371	76.0
178.079636	87.0
179.081711	75.0
186.142609	104.0
207.720474	34.0
210.565674	21.0
228.585938	23.0
231.160416	58.0
240.089706	58.0
242.125793	42.0
245.226181	80.0
255.10878	47.0
265.213928	90.0
266.454224	21.0
281.210968	49.0
293.292236	29.0
316.154053	36.0
316.19046	8959.84375
316.206696	102.0
316.936981	26.0
318.528625	27.0
319.013092	35.0
328.845367	22.0
369.761627	23.0
412.266602	23.0
466.768066	21.0
474.497223	26.0
477.871063	25.0
588.81897	31.0
621.215149	21.0
692.844604	21.0
816.143372	22.0
818.15155	29.0
826.937866	24.0
1001.191956	27.0
1071.362793	29.0
1233.746338	31.0
1235.122559	23.0
1247.766235	26.0
1251.288818	21.0
1263.544678	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432920
PEPMASS=252.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCC(C)C)cc1OC
INCHI=InChI=1S/C14H21NO3/c1-10(2)7-8-15-14(16)11-5-6-12(17-3)13(9-11)18-4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)
INCHIAUX=CNUHWGYPQRLXGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432920
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432920
SCANS=6495
39.023449	462.133209
41.039085	940.196472
41.043453	96.001442
43.018547	122.753563
43.054989	1495.276245
44.013805	5677.63623
50.015766	236.624695
51.023426	851.150146
53.002514	118.68811
53.039207	1050.328979
53.041065	163.522995
53.998539	104.298615
55.017254	257.850494
55.054474	126.887711
63.023869	135.023819
64.030128	165.128983
65.038643	1506.225586
66.046577	5022.993164
67.054192	351.011963
67.056969	150.077271
68.997612	95.48204
69.033699	1442.240234
72.044601	16653.363281
72.049118	94.387466
75.022934	245.723785
76.03009	314.989807
77.038544	29520.037109
77.049629	132.624252
78.046997	1239.686035
79.018402	376.746704
79.054298	13835.571289
80.055954	186.173279
80.062881	124.77935
81.03334	10116.272461
81.070244	2355.720703
82.040215	108.002899
83.048775	102.954056
91.041702	185.839417
91.053802	1325.328247
91.058357	133.159271
92.025414	4596.212402
92.036217	118.050125
92.050476	122.87851
94.041206	15248.649414
95.049156	2116.284668
96.053673	120.553589
96.056953	2375.692139
98.036552	160.323212
103.017822	671.259216
103.040977	1069.481323
104.021301	99.633316
104.026123	269.395691
105.030586	92.277466
105.033417	1408.007812
105.043671	100.380623
105.044426	178.163269
106.038017	106.965431
107.012108	2545.897461
107.048965	11763.875
108.050499	540.753845
108.061806	115.219345
109.028214	41031.460938
109.064888	7516.44873
110.063713	105.901024
111.008263	242.622452
114.091179	2426.453857
115.053009	98.191879
119.035141	270.32074
119.050163	111.589149
120.020729	415.414185
120.04377	1501.634521
120.081192	545.603394
121.028046	5156.355957
122.035843	18126.625
123.043526	1345.95105
124.037621	413.72464
124.042236	232.184433
124.051704	181053.9375
124.064568	2409.936768
124.346428	382.108459
124.360657	512.641357
125.049866	117.486931
126.029465	200.914108
126.03299	251.562393
131.036316	827.160278
132.04158	110.838326
133.028107	732.809692
133.051544	133.312546
134.023987	112.018295
134.070663	108.440186
135.04277	1053.695679
137.023575	94.070549
137.059525	30311.890625
138.068985	114.877411
139.067474	135.592133
139.075256	74736.40625
139.083679	105.852928
141.053543	158.018616
146.023392	173.315247
148.039169	3485.627441
148.074799	158.561905
149.022842	502.456604
150.092529	138.448425
151.038818	3705.416992
151.074921	1274.091309
152.081497	99.909569
153.053543	196.562866
154.026398	404.365082
155.071091	303.203247
164.070633	26577.898438
165.030029	103.339424
165.043762	1354.553711
165.054886	455940.28125
165.163391	145.044785
165.264771	195.215164
165.341125	100.272057
165.353424	281.074646
165.394318	1584.078735
165.407227	1660.413452
166.085083	101.700775
166.098587	503.933807
178.086075	1258.50708
180.064362	362.80368
192.101898	7084.314941
194.080856	2362.697266
207.101028	229.6474
210.112259	33388.140625
252.159195	25502.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432921
PEPMASS=270.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCCSC)cc1OC
INCHI=InChI=1S/C13H19NO3S/c1-16-11-6-5-10(9-12(11)17-2)13(15)14-7-4-8-18-3/h5-6,9H,4,7-8H2,1-3H3,(H,14,15)
INCHIAUX=KJOXXQRFVQXIEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432921
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432921
SCANS=6496
26.017233	79.0
39.023911	68.0
40.03067	96.0
50.780952	79.0
51.023106	59.0
52.024525	71.0
53.038551	74.0
55.016895	72.0
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61.011951	79.0
63.021996	66.0
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65.043922	88.0
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66.052017	75.0
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69.034843	185.0
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77.03849	6803.379395
79.054176	2875.501953
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81.033562	58.0
81.068771	482.354431
81.071465	266.645569
83.08744	81.0
86.097412	37.0
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103.019295	46.0
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107.012871	793.0
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111.079475	58.0
113.069283	63.0
121.028397	1019.667358
121.075935	78.0
122.036011	4424.981934
122.044106	56.0
124.053551	92.0
125.023605	81.0
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135.042343	218.391891
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137.050858	145.0
137.059357	5566.695801
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147.042862	56.0
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150.02861	64.0
151.112198	75.0
153.056595	62.0
154.203705	67.0
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158.118332	58.0
163.258621	39.0
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165.010605	117.0
165.020737	51.0
165.037216	70.0
165.054657	62897.980469
165.066376	117.0
165.208374	47.0
165.292099	48.0
165.33522	36.0
165.373291	37.0
165.667786	56.0
168.113358	97.891304
170.130844	65.0
175.150375	72.0
182.074188	46.0
183.070053	42.0
197.071686	92.0
198.08548	124.0
207.059784	91.0
210.09491	75.0
222.112869	632.0
224.092758	39.0
225.087891	107.0
226.120834	65.0
230.078629	42.0
271.171356	72.0
479.933136	36.0
919.044373	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432922
PEPMASS=318.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCCc2ccc(O)c(O)c2)cc1OC
INCHI=InChI=1S/C17H19NO5/c1-22-15-6-4-12(10-16(15)23-2)17(21)18-8-7-11-3-5-13(19)14(20)9-11/h3-6,9-10,19-20H,7-8H2,1-2H3,(H,18,21)
INCHIAUX=OHSUCHMTLXWEOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432922
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432922
SCANS=6498
51.023102	77.796074
53.039974	91.259659
65.039047	89.012032
66.04731	452.064453
69.033028	136.827744
77.038628	1783.150269
79.054573	1312.763428
81.033577	77.609245
81.069412	561.78833
91.056068	51.810638
92.024582	355.908203
94.040962	1647.388672
95.04995	71.536415
105.03331	215.735275
107.013985	133.177338
107.049049	302.128571
109.028763	451.982086
109.063843	986.791321
121.028824	445.670044
122.03598	1838.831055
122.040298	138.531342
124.051949	2509.854004
125.060562	94.798607
126.029808	122.604172
135.042191	136.859421
137.05925	4571.79541
138.065857	176.864365
139.074692	1179.711304
153.054901	123.757446
155.069412	830.132141
164.069839	153.131104
165.01947	32.07283
165.042435	266.573151
165.054413	45340.558594
165.071777	150.394287
180.065491	2324.527588
300.121582	155.907532
318.132996	2174.013184
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432925
PEPMASS=408.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
INCHI=InChI=1S/C18H15F6NO3/c1-27-14-4-3-11(7-15(14)28-2)16(26)25-9-10-5-12(17(19,20)21)8-13(6-10)18(22,23)24/h3-8H,9H2,1-2H3,(H,25,26)
INCHIAUX=KLJDODZCFKGBIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432925
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432925
SCANS=6502
26.792414	37.0
51.023804	79.0
67.055748	76.0
68.027161	109.0
73.046379	88.0
77.039948	288.024384
79.054077	219.0
81.03434	822.935242
86.094658	99.0
89.060326	92.0
90.549774	96.0
91.052773	69.0
94.039734	61.0
95.048988	203.0
103.94368	37.0
106.972137	65.0
107.006836	84.0
107.014999	65.0
107.028275	73.0
107.049339	1536.055298
108.018631	69.0
108.05674	291.0
108.060677	79.0
109.028267	3564.947998
109.040337	59.0
109.868202	41.0
112.014198	121.0
112.283775	97.0
113.699646	36.0
116.220566	81.0
118.532677	89.0
119.032707	72.0
119.483101	74.0
121.025993	39.0
122.035767	185.0
123.04174	378.0
123.082886	71.0
123.934883	59.0
123.959053	86.0
124.012886	38.0
124.040352	56.0
124.051659	25510.675781
133.565765	56.0
134.030273	76.0
135.046524	105.0
137.060242	225.0
137.06398	72.0
138.067688	1636.145264
139.075012	19713.615234
139.084763	52.0
139.596054	36.0
140.074417	88.0
140.701035	86.0
141.071106	60.0
141.927887	52.0
150.02739	50.0
151.02002	37.0
158.033569	266.0
158.958115	56.0
164.071564	198.271744
164.828125	48.0
165.054214	5708.721191
165.084106	83.0
173.05954	54.0
176.004074	103.0
177.032166	382.0
182.07283	69.0
187.014542	145.536652
187.019562	93.463356
187.061813	84.0
189.091476	83.0
192.979889	75.917908
195.122131	114.0
196.082565	82.0
203.071167	69.0
207.017166	82.0
207.031448	577.374573
209.00798	89.0
209.034363	279.821716
215.532669	77.0
223.062851	372.119995
225.041153	158.0
225.090836	92.0
226.616623	79.0
226.997025	40.0
227.028915	13141.782227
237.105621	44.0
248.122437	60.0
250.026001	212.741928
250.963791	69.0
265.019531	92.0
267.002075	181.0
281.053253	305.728699
282.043823	61.0
293.119904	50.0
298.173737	69.0
319.157593	55.0
344.233215	79.0
345.088745	423.0
345.207764	108.0
355.068695	451.0
355.080353	132.0
361.241333	42.0
362.234039	83.0
373.176971	39.0
388.089355	77.0
388.097107	256.0
390.087646	83.0
390.261108	51.0
403.223572	81.0
407.277435	44.0
407.307312	40.0
408.103027	10375.608398
408.117188	97.567162
409.104309	525.625
409.12735	42.0
409.255096	151.0
409.512604	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432926
PEPMASS=340.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1OC
INCHI=InChI=1S/C17H16F3NO3/c1-23-14-8-5-12(9-15(14)24-2)16(22)21-10-11-3-6-13(7-4-11)17(18,19)20/h3-9H,10H2,1-2H3,(H,21,22)
INCHIAUX=YEKXOXLPPCKAGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432926
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432926
SCANS=6503
77.038033	492.531403
77.046097	110.327255
79.053963	272.09964
81.033134	360.797485
83.02861	254.000336
84.959549	68.927383
94.041451	248.508301
105.033539	180.253983
107.049255	1139.599731
109.028145	2432.736084
109.044151	3078.322266
109.064468	172.236404
119.031059	188.627487
121.026474	79.681862
122.03656	292.226624
124.043159	96.691307
124.051643	16569.873047
137.053085	72.681862
137.059662	538.981079
139.030182	88.399597
139.035507	461.68277
139.075256	10645.65918
147.032455	160.281662
149.021851	56.399868
151.074722	89.827087
159.019348	61.936176
159.04126	23496.542969
164.070236	897.749023
164.696976	67.199936
165.054428	6320.333984
263.12738	94.954414
282.088593	87.708885
340.11499	5267.071289
340.271454	53.890915
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432927
PEPMASS=290.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCc2ccc(F)cc2)cc1OC
INCHI=InChI=1S/C16H16FNO3/c1-20-14-8-5-12(9-15(14)21-2)16(19)18-10-11-3-6-13(17)7-4-11/h3-9H,10H2,1-2H3,(H,18,19)
INCHIAUX=KAJFQIDQLSIPJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432927
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432927
SCANS=6504
63.024364	82.823601
73.064346	275.13324
77.039993	121.972946
79.05574	81.199051
81.032715	144.029007
83.028999	3091.43335
89.038643	252.646759
109.028458	167.730103
109.032104	53.739937
109.044731	41092.960938
109.054451	88.733604
121.027359	91.706985
122.035439	80.982513
124.05146	1827.957886
129.070923	58.452015
135.047195	73.108162
137.058334	248.174881
139.074982	330.5495
149.045181	38.698338
164.070892	429.150177
165.05452	4743.053711
171.138062	126.37825
289.176941	46.292477
290.118988	541.624146
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432928
PEPMASS=272.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)NCc2ccccc2)cc1OC
INCHI=InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18)
INCHIAUX=MKWVXVLEKSXJMR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432928
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432928
SCANS=6506
39.023293	63.022175
63.02412	104.079346
65.038353	1509.719482
69.033897	78.144402
77.038452	334.597107
79.054344	185.095108
81.071106	212.031525
91.041267	63.130112
91.054077	50330.8125
92.025719	97.201576
93.068764	118.438148
95.084587	81.661903
109.026604	459.427765
122.034966	249.763184
124.05162	2621.748047
136.053452	74.41745
137.057999	428.032715
139.074875	1161.842163
148.03624	87.690491
164.07193	559.781128
165.05455	6825.80957
194.080231	76.957123
272.127869	963.121216
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432929
PEPMASS=359.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2c3ccccc3nc3ccccc23)cc1OC
INCHI=InChI=1S/C22H18N2O3/c1-26-19-12-11-14(13-20(19)27-2)22(25)24-21-15-7-3-5-9-17(15)23-18-10-6-4-8-16(18)21/h3-13H,1-2H3,(H,23,24,25)
INCHIAUX=WLKQDWGADHCDGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432929
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432929
SCANS=6509
38.36475	28.0
38.835533	29.0
47.937099	82.0
50.016068	63.0
52.892784	21.0
53.339336	24.0
66.04641	178.0
66.857147	21.0
75.456619	23.0
76.949234	94.0
77.032341	96.0
77.038124	873.0
79.05275	175.0
79.056252	130.0
81.068474	288.0
81.071762	96.0
91.055611	60.0
92.026047	176.0
94.040611	911.893433
97.029228	88.0
105.030113	140.949417
105.033539	115.050591
107.009911	96.0
107.016037	50.0
107.046661	82.0
107.049721	44.0
109.030052	84.0
109.065414	909.178101
110.375557	21.0
111.044128	82.0
115.094757	42.0
121.027092	311.0
121.03035	104.0
121.046631	82.0
122.035294	928.240662
126.030663	71.0
130.908585	24.0
136.830765	60.0
137.053604	33.0
137.060379	3124.050293
137.073242	81.0
137.10791	28.0
137.511398	44.0
137.595871	22.0
156.405899	109.0
164.068665	180.0
164.948517	79.0
164.953583	45.0
164.970062	74.0
165.039764	48.0
165.054596	32823.992188
165.066376	96.0
165.089203	58.0
165.872314	44.0
165.919342	37.0
166.065002	139.962769
167.072784	133.0
171.134857	61.0
182.124786	108.0
196.076035	4322.813477
196.092255	62.0
220.11528	55.0
221.00914	76.0
229.706131	21.0
237.771561	25.0
247.345993	31.0
258.555847	29.0
299.680084	25.0
315.098877	111.0
323.21756	21.0
324.025146	27.0
337.265015	27.0
340.101257	72.0
354.921448	23.0
359.132904	88.0
359.141296	253.036224
377.757782	23.0
378.486847	23.0
406.871399	31.0
412.054352	21.0
467.388672	34.0
487.931366	22.0
493.110352	20.0
556.244995	29.0
676.246094	22.0
702.170898	25.0
717.089233	23.0
741.285828	32.0
767.208801	23.0
771.028687	24.0
786.793213	21.0
803.181396	29.0
807.277527	23.0
824.904907	31.0
912.04657	33.0
1054.987915	27.0
1071.014282	21.0
1072.842651	25.0
1208.354248	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432930
PEPMASS=342.029
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-amino-2,6-dichlorophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1OC
INCHI=InChI=1S/C15H13Cl2NO4/c1-21-12-4-3-8(5-13(12)22-2)15(20)18-9-6-10(16)14(19)11(17)7-9/h3-7,19H,1-2H3,(H,18,20)
INCHIAUX=NXCMMGNAQGQKQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432930
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432930
SCANS=6510
49.591316	60.0
52.032349	103.0
53.039043	197.0
62.014839	86.0
63.02277	63.0
65.038345	69.0
65.90535	68.0
66.043991	113.0
66.04715	634.0
77.038635	2126.906494
78.033165	56.0
79.053093	451.300812
79.055168	751.699158
81.034439	94.0
81.069397	310.28302
82.944496	92.0
83.050568	79.0
83.976578	86.0
92.025635	170.0
93.033012	73.0
93.071083	57.0
94.04097	1784.541138
94.048347	61.0
104.023163	125.0
105.031105	127.795418
105.034691	118.204582
105.07135	69.0
106.036377	88.0
107.046127	198.0
107.050102	309.0
109.027977	79.0
109.06356	821.456543
109.074341	87.0
110.060646	62.0
110.070999	62.0
111.043076	107.0
111.995399	59.0
114.009117	584.0
114.011986	339.0
114.019699	79.0
114.090302	60.0
119.01226	72.0
121.0271	455.0
121.030991	141.0
121.062897	119.0
122.035706	1800.748169
122.041916	65.0
122.068077	74.0
126.008499	60.0
126.028435	86.0
126.031754	83.0
127.007271	90.0
128.996475	91.0
129.069336	77.0
130.982391	150.0
132.719879	58.0
132.951859	71.0
132.960403	2362.585449
135.04097	131.0
137.052429	199.0
137.059586	3447.721191
137.070923	87.0
137.081314	84.0
137.132141	57.0
138.067505	486.0
139.07695	123.0
141.052353	66.0
142.004715	5689.660156
142.024292	63.0
143.020798	115.0
147.970337	98.0
148.091583	75.0
149.057312	64.0
149.244095	92.0
154.022415	58.0
155.110458	104.0
159.078812	62.0
159.971893	1323.922852
160.103378	91.0
160.980759	134.416824
164.726807	60.0
164.933289	56.0
164.973831	68.0
165.054291	36791.515625
166.070587	66.0
167.0345	64.0
167.072754	79.0
175.962189	73.0
175.96785	180.0
179.08699	135.0
181.058441	68.0
181.101913	73.5
182.056946	248.0
182.088806	77.0
187.072617	119.0
196.168228	75.0
198.068802	81.0
199.135284	65.0
207.028534	183.0
207.077209	143.399323
207.105194	112.0
225.155975	63.0
237.128403	63.0
249.107208	69.0
255.124542	102.0
262.98996	73.0
267.126251	77.0
341.088135	98.0
341.221161	83.0
342.021179	202.0
342.029816	182.0
342.096558	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432931
PEPMASS=336.023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OC
INCHI=InChI=1S/C15H14BrNO3/c1-19-13-8-3-10(9-14(13)20-2)15(18)17-12-6-4-11(16)5-7-12/h3-9H,1-2H3,(H,17,18)
INCHIAUX=WQXSBRRDZQUPFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432931
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432931
SCANS=6511
20.100035	32.0
20.382799	25.0
21.177963	25.0
24.929705	24.0
47.839455	31.0
51.023102	84.0
53.038788	316.0
56.882534	24.0
65.039139	82.0
66.156296	38.0
67.050087	48.0
68.997375	71.0
71.951729	104.0
77.038292	782.774414
79.053619	877.773621
81.030884	106.0
81.033707	193.0
81.068703	205.0
86.096489	42.0
87.043877	79.0
88.655746	23.0
90.033188	79.0
90.976532	72.0
91.042419	62.0
92.025085	54.0
93.162483	25.0
94.037819	95.0
94.041069	87.433746
94.043274	193.566254
95.180817	29.0
101.214645	23.0
105.641518	41.0
107.049118	252.844269
109.027748	498.0
109.065788	468.938995
116.93325	71.0
119.033783	80.0
120.021126	154.0
120.792732	21.0
121.02813	293.0
122.037048	627.363647
122.041916	62.0
124.052193	3758.229736
124.064529	63.0
124.62014	39.0
135.041946	44.0
136.696899	22.0
137.059662	1543.497192
137.066299	78.0
139.076157	2263.145508
139.085922	62.0
149.019974	54.0
154.947067	36.0
165.054077	10814.042969
165.073959	29.0
165.679199	46.0
165.986679	89.0
166.037537	55.0
169.961014	1218.025024
175.283569	23.0
178.957611	96.0
183.072708	35.0
185.131699	40.0
192.235855	29.0
192.979401	94.0
197.617767	92.0
197.954544	835.700012
200.155777	27.0
207.031372	37.0
207.038467	86.0
207.099518	65.0
210.000519	38.0
211.018341	75.0
227.038651	46.0
253.02655	79.0
260.96817	21.0
262.924347	74.0
264.911926	58.0
267.003204	110.64286
278.962585	103.219101
281.055481	62.0
282.054688	110.0
282.068695	21.0
323.189117	25.0
335.146454	55.0
335.222351	58.0
336.006805	34.0
336.023804	908.648804
336.097229	44.0
337.020386	42.0
337.159882	35.0
337.226898	94.0
337.264954	24.0
372.418762	33.0
416.786469	21.0
441.097137	21.0
475.477783	21.0
528.385315	22.0
547.031128	25.0
568.700623	22.0
595.007324	24.0
616.808777	24.0
745.668213	35.0
797.124878	23.0
808.626343	23.0
858.110046	26.0
870.146545	22.0
892.064758	28.0
1110.131958	37.0
1187.83252	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432932
PEPMASS=300.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1OC
INCHI=InChI=1S/C18H21NO3/c1-12(2)13-5-8-15(9-6-13)19-18(20)14-7-10-16(21-3)17(11-14)22-4/h5-12H,1-4H3,(H,19,20)
INCHIAUX=LSEHGXGCHQJHBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432932
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432932
SCANS=6512
51.023033	232.2612
53.04031	73.820107
55.018295	59.196541
65.038147	207.573624
66.047043	658.836121
69.034149	257.427032
77.038429	4309.005371
78.048996	77.868759
79.054214	2053.191162
81.031601	340.133331
81.069481	576.898193
91.053795	1192.419556
92.025322	512.865845
92.049095	304.42511
93.070213	92.246483
94.04126	2534.423828
96.056343	251.86554
99.081375	54.180538
105.03228	182.407166
105.032623	206.641678
107.013077	396.508972
107.049057	1636.822754
107.084816	474.731995
109.018707	56.820103
109.028435	2444.019287
109.064339	1977.004761
115.051834	81.885406
118.063957	185.409729
118.067711	122.179253
119.072914	518.632263
120.044403	458.354462
121.028053	627.421631
122.035912	3293.926758
124.02726	62.83675
124.051529	19218.787109
125.051224	240.538315
126.031158	70.245193
132.080353	156.852112
134.096298	4499.087402
135.042572	145.442383
135.09729	158.361084
135.116486	74.524971
137.059479	6940.569336
139.075241	13522.092773
147.092545	75.39373
151.038635	112.5429
162.091187	1402.852783
165.026489	77.114594
165.040756	157.362366
165.054352	65464.691406
165.087433	46.983353
166.212448	39.163891
240.100403	94.163895
258.111908	7834.433105
300.158966	9389.297852
300.175446	44.393085
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432933
PEPMASS=286.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1OC
INCHI=InChI=1S/C17H19NO3/c1-11-5-7-14(9-12(11)2)18-17(19)13-6-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19)
INCHIAUX=BLFSJZBOAQWCBE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432933
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432933
SCANS=6513
51.023209	137.035858
53.038586	85.438217
53.042118	35.455364
55.018593	100.017387
59.013783	46.057167
65.039711	107.221977
66.045578	82.016068
66.046692	667.11261
69.032898	262.98642
77.03878	3698.39917
77.045776	99.688416
79.053673	1554.639404
81.033226	413.946472
81.069992	385.220673
84.957893	19.531542
85.028748	50.8689
91.054344	568.692505
92.026077	283.885712
92.033783	53.605274
93.069588	1345.826782
94.041275	2205.955078
94.046707	182.077347
96.056801	244.118683
97.100693	136.433243
103.052719	295.444122
105.033539	234.108002
105.047142	49.373096
105.07058	408.252319
107.01281	288.592529
107.049393	940.292725
107.085442	43.295261
108.058632	68.972488
109.028397	1762.101929
109.064323	1577.736938
109.081795	56.677361
111.007095	32.624165
118.064705	53.799435
120.020798	52.106167
120.080551	2773.281738
121.028938	674.327637
121.04641	69.534439
121.101303	169.567413
122.029076	80.653
122.036156	2730.873047
124.041115	47.42215
124.051834	10702.125
124.062683	74.469986
124.252777	22.325424
133.077866	101.918106
133.102783	37.481632
135.043228	210.738983
137.059875	4676.947266
139.075531	5115.109375
139.110413	242.640411
148.075974	1507.451904
150.03064	48.676281
155.071411	88.595047
164.916718	18.664017
164.931473	32.678352
165.054672	37194.605469
165.06636	71.27195
165.512482	23.997601
166.947556	36.365311
185.115448	285.749634
227.068375	36.078129
227.124771	50.554661
268.226685	49.936047
286.143585	2688.074219
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432934
PEPMASS=326.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3,4-dichloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC
INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-6-3-9(7-14(13)21-2)15(19)18-10-4-5-11(16)12(17)8-10/h3-8H,1-2H3,(H,18,19)
INCHIAUX=RYYCIXHHFXGDPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432934
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432934
SCANS=6515
47.675129	44.0
57.068722	102.0
66.045601	255.0
66.048004	92.0
69.033775	162.962265
69.070335	95.0
71.048195	95.0
75.021851	78.0
77.037872	971.971924
77.049652	92.0
79.054131	723.244507
81.029999	77.0
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82.314888	65.0
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92.601456	37.0
93.070129	66.0
94.040703	1154.227295
94.044518	102.0
95.085159	155.0
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98.035782	121.0
102.054161	90.0
105.032921	144.0
107.013771	177.0
107.086304	181.0
108.054527	98.0
108.984711	49.0
109.027924	184.0
109.030579	177.0
109.064392	990.006653
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115.108505	100.0
116.052559	96.0
116.055748	77.0
121.027939	365.0
122.0355	1000.930969
123.993103	73.0
124.05175	5976.462891
124.060135	71.0
125.000427	69.0
125.242126	46.0
127.032845	76.0
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132.960144	325.4151
135.044235	162.0
135.079788	65.0
135.11763	56.0
137.0224	77.0
137.059601	2292.390381
137.132141	84.0
139.074326	3131.0
141.089859	88.0
149.098282	86.0
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151.110199	157.0
153.016296	71.0
159.050186	125.0
159.971619	1470.356323
165.018188	67.0
165.036163	147.0
165.054565	22578.599609
165.330139	42.0
165.939651	39.0
167.072754	69.0
171.112885	90.0
172.312714	38.0
173.090683	73.0
174.642776	41.0
179.084351	67.0
179.143768	81.0
187.146835	72.0
187.965744	191.0
193.123337	46.0
193.139786	92.0
207.080643	106.0
207.1194	54.0
211.022644	111.0
211.133026	50.0
214.171768	48.0
233.153854	60.0
235.094894	254.0
253.10817	62.0
257.110931	42.0
273.150635	84.0
279.111969	52.0
279.148224	60.0
279.229004	71.0
284.045746	84.0
291.196594	123.0
325.177032	77.0
325.212616	41.0
325.236633	107.0
326.034485	876.766235
326.045837	112.0
326.177704	56.0
326.190186	90.0
326.213348	57.0
326.220459	54.0
326.234741	87.0
393.730469	44.0
408.730316	44.0
440.299683	39.0
841.219482	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432935
PEPMASS=276.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(F)cc2)cc1OC
INCHI=InChI=1S/C15H14FNO3/c1-19-13-8-3-10(9-14(13)20-2)15(18)17-12-6-4-11(16)5-7-12/h3-9H,1-2H3,(H,17,18)
INCHIAUX=NBXHYXATYGANFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432935
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432935
SCANS=6516
22.625818	35.0
39.023289	62.0
50.015366	77.0
51.023808	75.0
52.965279	46.0
53.001907	121.0
53.039265	86.0
57.012833	62.0
57.015816	106.0
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65.03904	203.0
66.010963	140.0
66.044266	135.0
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66.088905	32.0
69.033035	150.0
74.014587	255.0
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76.03022	173.0
76.995102	81.0
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78.774895	38.0
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81.034325	663.4646
81.070091	462.0
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94.041214	3065.972412
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103.019287	106.0
104.025177	138.0
105.032097	435.0
105.047081	27.0
107.011139	482.697845
107.042564	114.0
107.04863	726.412598
108.068893	84.0
109.028519	4791.924316
109.052711	39.0
109.064568	1606.430176
109.103203	100.0
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110.029602	67.0
110.039772	8165.599121
110.050301	35.0
110.069969	40.0
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111.023323	64.0
111.04644	166.0
120.021881	115.0
120.932663	114.0
121.026764	1013.833313
122.035583	2353.664307
123.454254	43.0
124.051537	14898.251953
124.059036	73.0
124.073326	56.0
124.08432	46.0
133.040619	41.0
134.057693	58.0
135.042175	241.168243
135.044968	89.831757
135.602051	31.0
137.059525	3510.042236
138.032867	761.647217
138.035553	949.352783
138.046448	67.0
139.075134	5529.705078
139.110367	35.0
140.065094	35.0
140.380539	28.0
145.174011	28.0
148.054382	64.0
149.083832	71.0
149.095871	75.0
151.03215	134.0
153.029724	93.0
156.071655	52.0
164.211823	76.0
165.054214	31351.228516
166.029907	35.0
166.177414	34.0
173.090698	127.0
185.096802	41.0
196.274658	34.0
203.735367	28.0
213.080109	71.0
258.088013	55.0
258.09436	73.0
275.292633	56.0
276.102356	1006.928955
276.416809	44.0
424.321472	29.0
492.065735	35.0
860.363098	30.0
992.587708	31.0
1152.994995	44.0
1166.8125	45.0
1170.904297	38.0
1218.682495	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432936
PEPMASS=405.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccc(N=Nc3ccc(N(C)C)cc3)cc2)cc1OC
INCHI=InChI=1S/C23H24N4O3/c1-27(2)20-12-10-19(11-13-20)26-25-18-8-6-17(7-9-18)24-23(28)16-5-14-21(29-3)22(15-16)30-4/h5-15H,1-4H3,(H,24,28)
INCHIAUX=OFMNLOIGXVVMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432936
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432936
SCANS=6517
65.038895	362.984924
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163.063629	172.708954
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165.045502	47.452911
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182.069	58.46859
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223.061569	175.815674
224.07222	154.838562
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226.050079	422.520935
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240.063797	2273.599854
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240.134933	46.039791
241.058411	31.370041
241.085526	48.250427
242.129791	305.878723
247.168671	32.48835
255.086563	175.184708
255.916275	22.361465
255.949432	42.151268
256.084076	47.327625
256.096619	16938.136719
257.095215	32.05592
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314.128265	44.61834
316.104462	16.921541
345.136139	62.622314
347.149902	48.09824
361.158844	45.476696
362.166534	86.071671
376.176239	67.415672
389.15863	207.411514
389.167358	100.814995
390.171082	105.938065
404.184143	40.787251
404.189209	49.969574
405.140625	25.712511
405.16861	92.564156
405.191437	39384.03125
405.216827	103.062363
405.299652	10.266508
405.318359	27.73971
405.388	16.513861
406.147217	29.98745
406.178772	103.830772
406.732025	22.380466
406.778656	15.547024
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432937
PEPMASS=292.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2cccc(Cl)c2)cc1OC
INCHI=InChI=1S/C15H14ClNO3/c1-19-13-7-6-10(8-14(13)20-2)15(18)17-12-5-3-4-11(16)9-12/h3-9H,1-2H3,(H,17,18)
INCHIAUX=OOGINWKKOKKSFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432937
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432937
SCANS=6518
21.1285	23.0
28.707954	33.0
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45.03735	103.0
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89.03891	54.0
91.052773	76.0
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93.03492	64.0
94.040962	1190.824219
94.150757	29.0
94.941284	37.0
95.050911	52.0
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97.100182	46.0
98.999176	160.0
105.031998	198.0
105.034584	143.0
107.013985	48.0
107.048866	107.0
107.051254	111.0
107.084419	100.0
108.055389	106.0
109.028687	495.568817
109.064659	730.279541
110.999985	541.0
111.004211	180.0
111.043076	66.0
120.995605	59.0
121.027618	405.0
121.06575	166.0
122.036041	1694.662476
124.052383	4721.306641
124.063431	144.0
125.925446	57.0
126.010086	711.223877
133.088425	104.0
135.027039	25.0
135.044235	136.0
137.059052	3605.331299
137.066727	182.0
137.150635	62.0
137.982697	26.0
139.076035	1959.0
145.174011	24.0
151.072159	93.0
154.002167	161.0
154.010178	92.0
155.067459	55.0
162.274246	24.0
162.348404	26.0
163.18045	50.0
164.519196	65.0
164.529312	45.0
165.054504	24308.626953
165.411346	23.0
165.788437	33.0
165.881195	35.0
165.993042	29.0
166.048981	61.0
166.229568	28.0
166.263916	29.0
166.592316	26.0
175.07724	82.0
176.078705	90.0
177.097458	127.0
181.106232	73.0
185.095444	77.0
205.096649	28.0
213.044098	29.0
234.019424	93.0
250.106415	92.0
275.205872	89.0
276.042938	51.0
292.075531	557.85199
292.120758	46.0
345.330627	26.0
365.135498	28.0
386.723663	23.0
564.196655	25.0
577.513306	23.0
594.927917	36.0
609.03125	27.0
618.520386	25.0
742.253113	25.0
820.145203	41.0
871.430603	33.0
871.721863	43.0
872.837952	25.0
891.814331	27.0
913.853088	32.0
1145.980103	42.0
1254.823364	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432938
PEPMASS=258.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccccc2)cc1OC
INCHI=InChI=1S/C15H15NO3/c1-18-13-9-8-11(10-14(13)19-2)15(17)16-12-6-4-3-5-7-12/h3-10H,1-2H3,(H,16,17)
INCHIAUX=GKGPOEMZGIABNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432938
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432938
SCANS=6519
39.024296	124.314415
40.032211	79.421257
41.038937	92.632164
51.022766	251.428177
53.039146	366.056213
64.03035	168.37117
65.038795	462.852509
66.04731	1500.000854
69.032738	379.067322
69.035477	196.68837
69.071159	67.157486
77.038605	9112.65625
77.042732	157.951019
77.047607	67.632164
78.045738	182.83696
79.054466	2787.137695
81.033722	1077.204712
81.069199	703.304443
83.049675	61.208126
84.959229	165.945465
91.053589	181.782425
92.02581	1178.7948
92.049217	3260.009521
92.058571	67.053421
92.111389	26.894825
94.041084	3893.165527
95.049492	127.420143
95.08651	87.368393
105.033478	492.109161
107.011909	389.050354
107.014618	336.132172
107.049637	928.004211
109.028091	3415.236816
109.06459	2311.882324
109.100655	58.104065
120.026093	49.314972
120.044388	2646.813965
121.028679	1010.937927
122.036385	3927.64502
124.051842	13521.230469
126.028114	81.788536
135.042816	168.003891
135.048401	47.051754
137.060013	6032.877441
139.075455	4683.342773
154.027451	70.105179
165.054504	45927.875
258.111877	935.543518
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432939
PEPMASS=274.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccccc2O)cc1OC
INCHI=InChI=1S/C15H15NO4/c1-19-13-8-7-10(9-14(13)20-2)15(18)16-11-5-3-4-6-12(11)17/h3-9,17H,1-2H3,(H,16,18)
INCHIAUX=XVZQCPGTLUANAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432939
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432939
SCANS=6522
26.128067	21.0
37.673038	35.0
50.003506	39.0
50.094944	21.0
65.037552	51.0
66.0448	54.0
66.048096	370.0
67.598984	28.0
69.034264	102.0
77.038681	2164.183105
78.186646	21.0
79.053703	911.012451
79.068535	87.0
80.04808	728.0
80.062157	82.0
81.033554	58.0
81.070511	165.0
81.581596	25.0
81.869705	25.0
90.81662	22.0
91.05278	112.0
92.024651	143.0
92.557793	35.0
93.350197	21.0
94.041641	876.215942
97.039917	82.0
103.320946	23.0
105.036972	67.0
105.044052	94.0
107.049225	267.0
108.044098	1413.710449
108.055412	94.0
108.171486	52.0
108.853943	23.0
109.026344	376.0
109.062866	262.0
109.065987	325.0
120.042427	77.0
121.028801	338.0
122.034821	643.472534
122.03685	808.527466
122.041924	70.0
124.052109	1244.575195
124.060143	45.0
126.02623	90.0
131.08699	79.0
132.696014	35.0
135.04567	186.754379
136.038773	275.0
137.052444	70.0
137.058762	1559.329956
137.067703	88.0
137.366806	31.0
139.075302	251.0
139.102234	27.0
141.053543	80.0
141.256332	22.0
148.545807	27.0
150.529358	21.0
153.052917	46.0
165.044815	43.0
165.05484	15611.488281
166.168518	28.0
173.558334	46.0
187.052383	54.0
195.475128	28.0
196.966415	28.0
204.572769	25.0
211.097198	68.0
226.968796	27.0
246.518036	27.0
256.096252	87.0
273.801666	24.0
274.101318	69.0
274.103943	66.0
274.107025	139.09375
288.075806	22.0
297.41098	25.0
358.325592	24.0
372.369293	23.0
425.900116	28.0
492.687531	21.0
521.438782	24.0
704.662048	29.0
780.20636	34.0
821.578491	30.0
826.7677	22.0
842.957458	26.0
973.630188	33.0
1011.288757	27.0
1027.91394	35.0
1115.635498	46.0
1234.789795	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432940
PEPMASS=259.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccncc2)cc1OC
INCHI=InChI=1S/C14H14N2O3/c1-18-12-4-3-10(9-13(12)19-2)14(17)16-11-5-7-15-8-6-11/h3-9H,1-2H3,(H,15,16,17)
INCHIAUX=LUIFDCUGXBPAIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432940
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432940
SCANS=6524
20.55019	54.0
32.367027	27.0
39.3228	29.0
40.46508	23.0
42.108902	37.0
58.066624	92.0
59.003414	23.0
62.369663	30.0
66.045609	46.0
69.035095	77.0
73.926872	30.0
77.040337	560.138489
79.054436	342.168304
86.059883	62.0
86.094673	99.0
88.153885	24.0
89.500366	24.0
92.027	116.0
93.034935	76.0
94.041862	539.0
96.043182	340.0
96.047203	56.0
99.002388	31.0
103.123482	53.0
105.034958	99.0
105.07238	103.0
105.298035	29.0
107.050751	77.0
109.02594	88.0
110.788506	24.0
121.026016	49.0
121.041214	68.0
122.029953	47.0
122.034485	518.100342
122.038132	376.899658
127.254265	29.0
129.099625	69.0
134.004028	33.0
134.062286	67.0
137.060318	602.656799
143.116943	161.0
150.875793	31.0
152.112061	25.0
154.017548	47.0
164.069	77.0
165.054611	5318.666992
165.210938	37.0
177.732239	27.0
183.166214	29.0
185.823746	24.0
213.212662	42.0
224.045532	33.0
225.218201	25.0
232.065918	30.0
238.094223	27.0
246.321365	29.0
254.346664	43.0
259.109497	235.0
263.047607	25.0
263.31012	31.0
288.19812	27.0
294.43399	26.0
306.49588	27.0
314.271027	29.0
322.186005	47.0
334.794403	25.0
346.76413	27.0
353.359955	24.0
377.065857	25.0
381.537354	35.0
384.716187	32.0
392.490265	31.0
393.662018	56.0
397.441437	29.0
458.105164	27.0
459.246246	27.0
486.108917	27.0
488.014221	34.0
503.003601	26.0
578.037537	24.0
608.481201	32.0
639.94574	27.0
649.196533	34.0
683.142517	59.0
687.272278	32.0
714.225403	25.0
732.890747	31.0
837.135254	28.0
870.426147	31.0
875.481018	35.0
909.697144	29.0
964.48053	25.0
977.016724	27.0
999.753418	32.0
1045.041504	31.0
1064.48877	27.0
1088.75293	27.0
1120.970825	24.0
1215.749878	29.0
1234.838501	28.0
1244.89978	37.0
1256.330444	26.0
1272.328247	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432941
PEPMASS=273.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C(=O)Nc2ccncc2C)cc1OC
INCHI=InChI=1S/C15H16N2O3/c1-10-9-16-7-6-12(10)17-15(18)11-4-5-13(19-2)14(8-11)20-3/h4-9H,1-3H3,(H,16,17,18)
INCHIAUX=SKAZSJGACLHXJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432941
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432941
SCANS=6525
20.729488	25.0
27.500797	26.0
31.288307	25.0
46.421791	37.0
56.33469	27.0
65.03756	58.0
74.887749	22.0
77.038414	80.0
79.018539	92.0
81.068726	114.0
94.041664	73.0
107.884361	23.0
109.064056	64.0
110.061188	156.0
116.496239	32.0
122.038673	110.0
137.059509	145.0
137.062622	169.0
165.054031	1034.515625
213.567215	48.0
228.193817	107.0
241.04007	21.0
257.08252	21.0
384.114563	24.0
428.904785	29.0
492.295654	31.0
502.687195	26.0
536.977234	23.0
574.707092	31.0
654.30481	23.0
675.58429	21.0
707.603882	27.0
712.156982	23.0
739.221497	24.0
806.08374	21.0
852.100342	21.0
895.646057	23.0
946.677856	23.0
990.711243	22.0
999.257446	28.0
1110.050049	27.0
1212.748413	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432942
PEPMASS=302.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2ccc(OC)c(OC)c2)cc1
INCHI=InChI=1S/C17H19NO4/c1-20-14-7-4-12(5-8-14)11-18-17(19)13-6-9-15(21-2)16(10-13)22-3/h4-10H,11H2,1-3H3,(H,18,19)
INCHIAUX=VBGRNWZUXVXFFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432942
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432942
SCANS=6526
35.388359	19.39781
77.037933	518.049377
77.040108	319.624939
79.017937	63.65667
81.069084	72.265862
91.054039	535.183472
93.070152	63.745155
94.039742	46.99044
95.085548	71.926872
103.054436	45.947403
105.032913	37.424114
106.041161	191.292969
109.063545	67.811623
121.064659	16400.375
121.074417	94.671822
121.080894	85.281387
122.033546	81.172256
137.05748	81.463326
165.054123	2139.312988
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432943
PEPMASS=288.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethoxybenzoic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1
INCHI=InChI=1S/C16H17NO4/c1-19-13-7-5-12(6-8-13)17-16(18)11-4-9-14(20-2)15(10-11)21-3/h4-10H,1-3H3,(H,17,18)
INCHIAUX=ZLSPBDKTIQZTKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432943
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432943
SCANS=6528
28.089628	36.0
40.030666	60.0
41.040134	94.0
52.033062	101.0
53.039265	81.0
55.400311	33.0
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59.014019	87.0
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66.045631	475.0
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77.038345	3831.004639
79.053085	523.979309
79.05542	934.020691
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86.291603	26.0
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92.025764	792.616211
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104.02317	80.0
104.99855	33.0
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105.033684	251.0
105.121925	33.0
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107.017052	67.0
107.04882	932.974426
107.056862	119.0
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107.959167	107.0
108.055557	92.0
108.089409	70.0
109.028946	1881.602783
109.052711	48.0
109.064102	1184.908203
109.070793	180.601273
110.973427	68.0
113.976517	48.0
118.145218	48.0
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121.418159	31.0
122.035416	1846.633667
122.053917	65.0
122.06012	8678.94043
122.070267	37.0
124.05172	12184.96875
124.59922	27.0
130.216354	27.0
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135.043091	35.0
135.047684	39.0
135.074051	102.0
137.059418	3651.769043
137.070923	64.0
137.094025	53.0
137.102112	106.0
137.200333	31.0
137.406128	32.0
138.065002	65.0
139.013809	38.0
139.075134	7207.300293
139.413101	42.0
140.084946	61.0
145.102692	56.0
150.031021	79.0
150.056198	452.0
160.053452	89.0
161.09494	83.0
163.070831	58.0
164.753403	42.0
164.915558	36.0
164.963699	27.0
165.054733	35825.433594
165.068909	44.0
165.170334	54.0
165.300964	28.0
165.415161	41.0
165.54715	103.0
166.073135	77.0
166.610153	36.0
183.116776	70.0
191.182587	56.0
199.147827	57.0
225.126373	31.0
226.21727	34.0
233.959076	34.0
243.117081	40.0
264.566772	26.0
270.117279	54.031914
271.192474	86.0
272.091736	82.0
288.123688	3052.224854
289.132812	57.467522
289.208984	44.0
330.936707	46.0
401.393005	38.0
419.94281	32.0
475.507935	35.0
596.252319	26.0
771.598572	29.0
820.227234	31.0
836.661316	37.0
933.97345	27.0
1148.075317	28.0
1254.526367	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432944
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432944
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432944
SCANS=6529
27.512699	37.0
30.615885	22.0
30.973969	23.0
39.024212	145.0
39.281975	31.0
39.996967	20.0
40.225677	21.0
41.043934	24.0
49.676826	21.0
51.024521	92.0
51.361961	26.0
51.391666	53.0
51.993931	58.0
53.997822	107.0
58.826202	27.0
62.015625	115.0
63.049416	28.0
63.414246	27.0
65.03891	535.0
65.822083	23.0
77.038216	907.0
79.05307	179.0
79.055641	202.0
81.068207	101.0
85.871437	22.0
89.038925	87.0
90.47657	22.0
91.054008	2204.047363
91.063148	27.0
93.068443	196.0
93.073006	76.0
103.054214	1057.0
103.065376	76.0
104.060699	232.0
104.062927	335.0
106.064209	873.0
107.087502	75.0
115.053482	143.0
115.056656	76.0
117.070312	187.0
119.082382	246.0
119.086372	1288.190063
119.943001	43.0
120.082695	117.0
120.536972	35.0
121.083549	111.0
121.088577	1556.181152
121.459496	38.0
134.067993	42.0
134.093124	35.0
134.096558	84.0
134.488739	23.0
136.108536	206.0
136.112686	197.0
141.014893	22.0
142.456177	44.0
159.782715	21.0
166.0401	23.0
203.680466	31.0
287.752716	21.0
342.44162	23.0
395.987183	30.0
437.024384	22.0
500.172913	22.0
512.762695	25.0
530.396729	32.0
562.842957	21.0
569.934326	26.0
646.810486	27.0
689.527039	21.0
738.883545	21.0
878.250793	24.0
938.628967	23.0
977.926697	21.0
1037.047852	22.0
1056.000854	26.0
1173.113525	22.0
1200.42395	31.0
1274.997314	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432945
PEPMASS=122.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(CC)C=C1
INCHI=InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3
INCHIAUX=HRXZRAXKKNUKRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432945
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432945
SCANS=6530
39.023495	56.843014
41.038677	69.408356
42.034924	167.473007
42.037361	10.796502
43.018208	102.783325
50.015503	109.723991
51.022877	274.840454
52.018398	120.740852
52.026688	46.488724
52.031109	1373.953247
52.038738	26.30406
53.035427	19.385811
55.04229	95.177048
55.934525	226.134918
56.050686	39.691826
62.98185	50.365036
65.038498	30.265926
65.925018	36.123322
66.036621	40.317928
67.028923	99.436684
67.041969	96.61441
67.054604	28.715797
68.049355	37.902184
77.006233	35.626938
77.038673	210.399521
78.033806	967.927856
78.779419	16.785181
78.984444	99.141502
79.006073	17.647636
79.02813	66.719269
79.041786	10249.896484
79.0495	23.378057
79.054115	141.078629
79.82486	12.296042
80.041206	39.500919
80.049576	4598.535156
80.05394	20.337786
80.058426	38.682602
80.931084	43.753365
80.980858	16.963758
80.988258	34.970695
81.04454	20.335806
81.05188	21.187153
81.057961	36.244545
81.069931	65.809151
82.928169	111.205376
83.059982	262.817352
87.923347	22.625484
91.053696	51.677357
92.036819	60.214294
93.044685	54.965935
93.057495	26.30216
94.064293	68.484077
95.035515	24.829662
95.04834	22.212212
95.061798	107.782677
105.043434	53.409065
105.069321	17.284824
106.067177	27.204311
107.047035	49.552151
107.060478	21435.142578
107.07177	37.822205
107.078964	10.518587
107.778831	11.273808
108.056458	193.350937
108.061432	421.404999
109.074272	42.80167
111.032387	15.839338
122.084618	30.164179
122.096962	26.303461
123.044769	17.845057
123.070839	19.609383
123.080414	266.515076
123.084946	14.841634
123.091629	15385.294922
123.117821	10.457112
124.037109	26.265238
124.087891	323.833099
124.101341	27.030834
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432946
PEPMASS=154.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432946
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432946
SCANS=6531
22.701914	24.0
38.640247	23.0
50.188564	27.0
54.964943	23.0
66.320923	21.0
67.295113	23.0
71.442116	35.0
92.13018	25.0
104.033234	21.0
123.066475	113.0
128.546402	25.0
153.33136	23.0
164.273773	20.0
176.163818	31.0
176.44548	21.0
186.49144	24.0
237.861313	21.0
261.535919	21.0
274.644745	28.0
292.407501	21.0
293.342957	24.0
321.800018	27.0
336.015869	21.0
344.350403	22.0
345.259125	27.0
403.493073	25.0
406.234741	21.0
410.143829	21.0
474.155579	30.0
481.388916	23.0
502.090027	21.0
518.468994	30.0
521.767761	31.0
656.876526	27.0
672.057495	27.0
690.542969	27.0
696.370789	21.0
701.966919	31.0
728.292969	21.0
798.027771	27.0
815.582642	21.0
882.410583	37.0
934.232788	21.0
943.935364	21.0
1094.225708	23.0
1130.965942	21.0
1135.918701	33.0
1142.719238	21.0
1148.817627	24.0
1167.705811	29.0
1216.695923	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432947
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432947
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432947
SCANS=6532
29.014219	57.125523
30.034332	31.706757
39.023842	222.84491
41.038681	149.481384
43.054676	74.305344
44.050129	50.872765
58.065388	40.8036
72.07991	33.980999
73.081161	48.415344
74.096642	93.655296
102.127419	161.807434
264.575775	16.077545
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432948
PEPMASS=314.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
INCHI=InChI=1S/C15H27N3O2S/c1-10(2)7-8-16-13(19)6-4-3-5-12-14-11(9-21-12)17-15(20)18-14/h10-12,14H,3-9H2,1-2H3,(H,16,19)(H2,17,18,20)/t11-,12-,14-/m0/s1
INCHIAUX=YVTTZQWFWLOADF-OBJOEFQTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432948
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432948
SCANS=6533
43.054287	1125.147827
46.065239	7490.35791
54.03397	313.479584
55.054234	1654.858032
56.048687	346.350189
58.994949	320.076721
61.010937	693.707092
61.039848	772.153564
67.054359	2693.110107
68.049255	709.385681
69.069443	935.559204
70.028671	810.56543
72.044441	1609.519775
73.010727	822.986572
74.005821	1070.804199
76.021187	3407.185303
77.038612	2087.612061
79.054008	6076.683105
80.049698	1379.247803
81.069756	3268.80127
82.028641	3560.243408
82.064217	704.775757
83.048645	1106.686523
85.010559	4413.67334
85.038544	596.304077
85.064484	392.224854
86.00605	555.424744
86.097099	1113.123169
87.026535	1153.252441
88.100235	507.639587
88.112061	218283.140625
88.12339	2805.783447
88.360306	507.836334
88.372406	586.83075
91.054314	3067.275635
93.05761	558.018188
93.070183	2038.310547
94.065071	1492.239868
95.049141	562.75116
95.086174	1194.817993
96.044563	435.386597
96.081505	630.151123
97.011604	14776.583984
97.040741	32819.4375
97.089676	571.765137
98.096664	1539.694458
99.027634	2105.062744
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100.023026	4428.461426
101.042648	2086.420898
102.001511	1303.815674
103.054771	724.56134
105.071266	14745.59668
106.066597	1011.382874
107.088051	2892.059326
108.045959	406.764587
108.082596	3469.939453
109.065308	297.272522
110.990372	367.052521
111.028259	4372.078125
111.057739	935.391663
112.023407	3553.417725
113.043922	2920.470947
114.002228	372.78717
114.040009	399.990295
114.094406	554.659119
115.058701	3089.560303
116.017052	332.62912
120.082108	1664.861938
121.067108	1484.965942
122.062782	430.913574
122.09832	2792.798096
123.028198	23757.353516
124.078011	888.129333
125.043175	3633.275879
126.002762	568.647644
126.093819	523.682434
128.018509	336.409607
130.070587	526.47699
131.0289	1327.569458
132.082214	1815.004272
133.066101	1658.912598
133.090088	2582.143555
134.019669	415.754883
136.074707	310.19223
136.077896	300.316376
137.043137	1071.227173
137.071716	639.490173
138.001175	1655.798218
138.005859	492.653473
138.038284	2122.387939
139.022034	313.778412
139.058792	12833.048828
140.016907	469.950806
140.05394	872.214539
141.012238	620.24408
142.03244	566.491272
142.067871	382.237122
143.028198	2986.048584
143.052765	317.235321
148.07608	729.260681
149.042374	4310.129395
150.092163	2260.124756
151.086548	4515.805664
153.102097	1813.589355
154.069244	1105.379272
155.027969	1174.473511
156.048553	1006.223022
156.084152	3221.07373
163.086761	1369.827637
164.01532	605.507812
164.052353	1325.615723
165.102112	1079.691162
166.03093	382.801849
166.067978	18640.867188
167.052017	12216.84375
175.086548	353.823334
181.079102	359.201294
181.095505	937.437561
182.062073	2902.252441
184.041779	801.399841
184.078003	13806.916016
192.047089	4404.818359
193.09584	1071.894165
199.088455	14861.750977
209.073151	12356.574219
210.05658	1242.036499
226.099655	3362.360352
227.068146	701.789368
227.084396	292984.15625
227.103241	10882.324219
227.482605	1084.659668
227.501419	1205.405029
254.133011	10655.803711
254.155441	441.833252
272.144501	42444.765625
296.18222	1164.348877
297.16626	395.406281
314.193817	118085.1875
314.21637	1551.415527
314.684601	461.18985
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432949
PEPMASS=300.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
INCHI=InChI=1S/C14H25N3O2S/c1-9(2)7-15-12(18)6-4-3-5-11-13-10(8-20-11)16-14(19)17-13/h9-11,13H,3-8H2,1-2H3,(H,15,18)(H2,16,17,19)/t10-,11-,13-/m0/s1
INCHIAUX=ZIXOBRGRPKZULJ-GVXVVHGQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432949
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432949
SCANS=6534
46.066872	134.507629
56.048817	106.154724
56.04937	266.101807
72.044426	65.619667
74.059044	65.084602
74.096298	7933.925293
76.02198	88.380333
77.038292	200.732086
79.053864	289.621826
81.070389	191.873474
82.030624	95.30983
85.010475	151.140625
89.058647	50.056404
91.054169	184.407379
93.070557	133.210739
94.065208	71.929497
95.048759	73.676064
97.011635	660.027405
97.040222	933.614624
99.059578	85.746964
100.076286	194.68013
105.072121	422.67749
108.079887	136.33725
108.083809	80.985901
111.028114	141.394043
115.055527	159.238937
122.09877	69.521347
123.026665	537.639099
125.030212	128.267914
125.044579	118.732086
126.001488	94.844887
131.029144	173.407761
133.066422	78.873093
139.059814	563.663818
141.038986	70.943596
166.068207	601.371887
167.051468	569.345398
182.062561	90.096992
184.077499	694.546326
192.044296	125.549545
199.08847	807.830505
209.072769	632.631409
227.084	11591.838867
245.098969	52.028202
284.047577	81.78756
300.177032	5981.960938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432950
PEPMASS=362.194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
INCHI=InChI=1S/C19H27N3O2S/c1-12(2)13-7-9-14(10-8-13)20-17(23)6-4-3-5-16-18-15(11-25-16)21-19(24)22-18/h7-10,12,15-16,18H,3-6,11H2,1-2H3,(H,20,23)(H2,21,22,24)/t15-,16-,18-/m0/s1
INCHIAUX=AKHLRFZJMQLYFL-BQFCYCMXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432950
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432950
SCANS=6536
67.054192	197.131424
69.07061	101.014603
73.066017	130.262756
76.022079	265.270142
77.037971	166.18251
79.054153	246.234207
81.068802	286.759186
82.029953	276.226288
83.049232	165.270096
85.010338	222.459869
85.065559	74.277367
86.005913	230.839462
87.026581	125.270065
91.054115	428.844482
94.065346	653.924988
95.088028	129.0
96.044731	144.087616
97.011642	1396.876221
97.040901	2184.104492
98.096657	169.656921
99.027016	328.313934
99.054832	115.518257
100.022003	411.395142
101.006416	64.978096
101.044495	125.620445
105.071793	1356.035156
105.076103	30.087587
106.065636	139.846725
108.045242	194.425827
108.081375	436.843414
111.028061	287.15329
113.018089	102.802917
113.044899	365.830139
115.057693	324.599792
121.06633	147.401459
122.097603	430.220215
123.027679	1948.893066
124.075584	196.783569
125.030197	86.448807
125.032822	186.339554
125.043289	463.494476
131.029831	258.722717
132.082092	205.051117
133.06514	255.384186
133.089249	369.830475
134.018875	116.248161
136.113098	6988.316406
136.121902	49.20438
137.042358	164.583908
138.002655	264.762146
138.037811	377.525635
139.058365	1986.710815
140.01828	88.40876
141.013184	67.795616
143.02771	617.358032
148.076538	76.46714
149.042572	389.237946
149.070221	69.496346
150.091888	384.250305
155.026733	159.394196
156.046082	176.613174
156.083771	286.720795
162.09021	212.839462
163.08696	392.298065
166.067856	2106.750244
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227.084137	47328.421875
228.228638	34.605843
228.466599	27.0
344.183746	3732.005615
344.202271	54.474445
362.194427	6123.011719
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432951
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COLLISION_ENERGY=N/A
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432951
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432951
SCANS=6538
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286.160736	35019.082031
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310.202271	128.42067
328.209656	39013.027344
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432952
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017432952
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432952
SCANS=6540
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244.111481	11618.605469
330.164764	280.632324
330.16806	308.475311
348.179077	4500.365234
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432954
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00017432954
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272.144531	111201.945312
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432955
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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SPECTRUMID=CCMSLIB00017432955
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432956
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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INCHIAUX=KEOGNLBDDPFOGF-ZOBUZTSGSA-N
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SPECTRUMID=CCMSLIB00017432956
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432956
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137.074478	69.0
137.815887	107.0
138.038361	86.0
139.056076	112.101852
139.059235	644.898132
139.064072	170.0
139.089386	110.0
143.025223	94.0
148.076538	125.0
148.771271	68.0
149.041962	124.0
150.090851	156.887665
151.084656	75.0
153.100143	182.0
154.066681	102.0
154.125458	74.0
155.026184	101.0
155.055283	85.0
156.049591	193.0
156.082947	346.389709
159.041428	6836.300293
164.015793	178.0
164.049591	84.0
164.10994	86.755104
165.099976	198.0
166.066574	886.324646
166.075851	100.926666
167.049667	626.911133
167.098969	140.0
169.066238	125.0
170.075272	618.420898
170.076874	652.734436
176.088181	115.0
176.094727	73.0
177.066223	90.0
181.097107	99.0
182.060593	283.0
183.059479	62.0
184.040619	104.0
184.077957	823.461975
185.072388	345.0
190.082291	6492.194336
192.046371	416.889648
192.053909	67.0
193.095612	196.0
197.071579	79.0
199.084259	493.742004
199.089294	1173.257935
207.438995	59.0
209.073441	868.103455
210.056473	170.904099
227.064453	180.0
227.083786	15167.46582
227.102371	82.0
227.125412	60.0
249.136887	68.0
260.088196	81.0
271.120728	69.0
279.151733	75.0
299.164001	60.0
324.101929	62.0
328.152039	59.0
333.144897	307.281647
333.151459	83.0
333.94519	85.0
333.956024	69.0
336.128662	76.0
342.111877	75.0
347.125488	116.784615
353.987762	68.0
356.131378	67.0
356.147705	70.162651
367.125946	78.0
367.135376	60.0
376.152557	2565.281738
377.150177	292.585541
385.124146	204.0
395.66098	120.0
396.124268	60.0
396.139954	88.0
396.1586	7073.11084
399.128418	67.0
416.164795	10698.865234
417.053131	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432957
PEPMASS=394.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1O
INCHI=InChI=1S/C19H27N3O4S/c1-26-15-10-12(6-7-14(15)23)8-9-20-17(24)5-3-2-4-16-18-13(11-27-16)21-19(25)22-18/h6-7,10,13,16,18,23H,2-5,8-9,11H2,1H3,(H,20,24)(H2,21,22,25)/t13-,16-,18-/m0/s1
INCHIAUX=KLFVVCZBSGIELT-OWQGQXMQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432957
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432957
SCANS=6548
65.038704	104.133835
69.043816	32.819633
74.015007	47.513622
77.038857	513.813965
82.013336	16.581944
84.081352	51.100449
86.096321	55.782227
91.053932	1866.967163
93.070473	109.176483
103.055565	53.626171
106.043716	519.541931
107.02401	72.408752
108.043495	61.055382
108.056137	92.757668
108.080627	47.729179
111.054924	238.110977
111.058876	172.763428
119.05072	118.935982
121.034119	50.594059
121.066826	14091.993164
121.074028	98.65564
123.083023	149.813629
128.108582	108.964897
133.04068	42.205643
136.056107	48.315559
139.075195	124.672798
149.073944	188.64389
150.09108	147.008804
151.045227	24.343674
151.058685	79.732994
151.075882	55796.710938
151.089478	85.513824
166.067093	35.691177
175.082382	28.160486
176.091629	15.215254
179.023056	404.493225
196.074799	65.992905
209.074234	61.232895
211.090454	94.120354
222.079193	636.535583
227.08403	1312.443359
239.081665	285.965942
249.066757	54.367058
256.112701	504.888275
267.078369	3601.643555
294.129517	57.955158
306.158356	78.277313
306.166565	116.768791
324.136871	44.238468
324.144897	37.867477
350.148926	112.478821
350.156464	143.584061
394.181854	4176.61377
394.201813	24.305635
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432958
PEPMASS=380.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3,5-dimethoxyaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc(OC)c1
INCHI=InChI=1S/C18H25N3O4S/c1-24-12-7-11(8-13(9-12)25-2)19-16(22)6-4-3-5-15-17-14(10-26-15)20-18(23)21-17/h7-9,14-15,17H,3-6,10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
INCHIAUX=UMXZAKHNRZZOBK-ZOBUZTSGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432958
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432958
SCANS=6549
67.054359	239.144409
76.020996	241.534851
79.054565	457.101105
80.049408	158.048676
81.069397	190.439835
82.064514	90.898529
83.048233	93.473404
85.011215	185.932098
85.064949	115.168991
87.023514	85.970955
87.026894	161.724625
91.054222	159.130127
93.069664	128.685776
96.044601	138.584305
97.012436	855.143555
97.040298	2937.958984
97.089371	94.927574
98.097832	124.260651
98.10231	114.15918
100.020882	101.807098
100.024521	212.419983
100.030029	65.772911
101.041634	134.758591
101.044884	78.207848
103.057655	63.318745
105.071587	1260.979492
107.086967	200.163773
108.083076	531.971191
110.99292	147.444351
111.028511	311.042999
111.056679	145.854996
111.069275	343.812408
112.023743	176.608826
113.042839	209.240936
114.038445	108.67144
115.054459	77.850243
115.059723	213.637482
116.132988	22.700491
120.083084	175.337982
121.064728	73.304413
121.067986	126.45417
122.037544	166.311935
122.062653	251.637482
122.09581	194.343277
122.099747	212.062607
123.02845	1881.612915
125.043266	239.94841
125.081306	117.087143
126.001945	55.772915
126.092995	101.618256
131.028442	304.592255
133.065521	155.096954
133.090912	230.175903
136.078064	79.38665
137.043945	265.270447
137.061035	134.787628
138.001602	252.785019
139.058395	1172.338989
139.06633	228.098877
140.018112	107.734444
141.037857	65.502457
143.026474	309.487457
148.073959	92.09964
149.043289	361.056091
149.069031	58.120708
150.089706	207.666153
151.087296	501.976776
153.104782	263.399506
154.065872	95.904587
154.086456	12882.180664
155.02829	268.565063
158.061569	72.970955
163.08667	263.279877
164.018784	49.376839
164.056168	136.246338
165.101288	217.985672
166.067505	2476.304443
167.051956	1273.647095
182.061249	311.7724
184.077927	1756.480469
185.072342	301.043365
192.045441	458.287659
193.09845	70.821198
199.08873	2324.968994
209.073318	1439.806641
210.059418	206.669403
227.084091	43207.449219
227.1017	52.831009
319.144928	57.743866
336.17572	191.107193
337.178497	62.048283
362.159058	1207.14502
380.168121	2894.08667
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432961
PEPMASS=364.173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
INCHI=InChI=1S/C18H25N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)5-3-2-4-15-17-14(11-25-15)20-18(23)21-17/h6-9,14-15,17H,2-5,10-11H2,1H3,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
INCHIAUX=LKNFPSWZGAZZRI-ZOBUZTSGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432961
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432961
SCANS=6554
28.005955	25.0
40.619102	31.0
42.379658	27.0
51.027599	90.0
58.121887	44.0
65.037239	37.0
77.038834	838.0
78.046959	455.936584
78.054764	41.0
83.624184	39.0
91.045296	110.0
91.054001	1405.422119
92.04615	71.0
93.068939	206.0
94.075722	48.0
95.066078	32.0
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105.043777	109.0
106.039207	69.0
106.043732	150.0
106.072739	117.0
107.653725	26.0
111.062759	25.0
111.075241	65.0
113.045097	79.0
119.050896	104.0
120.80558	59.0
120.915138	86.0
120.928154	123.0
120.956367	36.0
121.025818	46.0
121.050789	77.0
121.056572	185.133133
121.066956	64690.0
121.078178	143.0
121.164795	29.0
121.209328	35.0
121.234306	31.0
121.563698	35.0
121.699707	32.0
121.809669	25.0
121.852135	33.0
122.469353	25.0
122.752647	65.0
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123.082649	169.0
124.47229	38.0
129.020615	30.0
130.292328	45.0
132.084549	113.0
132.390869	27.0
146.098724	77.0
147.11412	28.0
151.041061	66.0
151.085922	90.0
151.111389	96.0
153.09227	63.0
157.311707	24.0
165.826111	23.0
167.105408	72.0
168.056931	63.0
172.932877	67.0
181.103821	104.0
184.080276	146.0
191.008041	50.0
199.026703	56.0
202.127426	67.0
209.070831	71.0
209.076538	62.0
213.106201	49.0
218.444122	31.0
223.129776	56.0
227.080841	325.400543
227.086884	271.599457
239.085983	45.0
248.786682	23.0
256.112885	573.0
264.723572	24.0
267.032349	106.0
301.926697	52.0
305.106842	65.0
324.118042	29.0
334.159912	44.0
363.181885	60.0
364.177185	285.0
364.224304	35.0
365.179596	39.0
365.190918	48.0
457.668915	34.0
458.002441	25.0
548.604309	51.0
568.214294	29.0
592.983643	29.0
618.828796	28.0
673.283447	24.0
701.368774	26.0
778.024841	25.0
782.826355	42.0
877.486511	43.0
923.642944	28.0
963.311218	32.0
965.440674	26.0
973.62793	29.0
1225.384644	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432962
PEPMASS=350.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
INCHI=InChI=1S/C17H23N3O3S/c1-23-12-8-6-11(7-9-12)18-15(21)5-3-2-4-14-16-13(10-24-14)19-17(22)20-16/h6-9,13-14,16H,2-5,10H2,1H3,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
INCHIAUX=JINTXOLFIBHALS-DZKIICNBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432962
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432962
SCANS=6556
68.049072	122.873344
76.02066	174.32988
79.054016	253.513992
81.070312	244.947342
82.027794	131.353699
85.010979	203.036331
91.054718	87.790436
93.057945	232.063354
93.069389	249.166428
97.011719	750.102783
97.040527	1720.239624
97.090034	59.226357
98.097908	152.343231
100.022125	419.287933
101.042252	151.667343
103.053955	44.221096
105.071564	1001.197998
107.087311	122.796509
108.081749	271.471802
108.08416	136.584381
111.028381	187.282501
112.023506	234.902969
113.043869	207.851273
115.057251	232.498016
120.083405	56.62775
121.067749	156.199463
122.062729	177.131668
122.096985	258.456177
123.028725	1152.426636
124.077675	2888.98999
124.08403	159.905807
125.030792	144.540009
125.042702	306.825592
125.072395	101.562569
126.092293	154.801575
132.082275	115.667915
133.067978	75.42865
133.092651	154.907761
138.001602	196.046173
139.058411	752.575439
140.0522	111.998741
141.011917	89.345764
142.03186	107.73999
143.027969	267.133362
149.042511	501.226624
150.091125	167.827057
151.087158	171.645538
155.032135	54.832172
156.084686	84.722816
164.049057	94.419495
165.102997	126.987213
166.067657	1400.681152
167.051971	1031.423462
175.086807	78.203979
181.093826	66.34549
182.06163	208.720612
184.07814	1251.731812
192.046951	358.131805
193.097122	140.04541
199.089035	1065.384521
209.073135	1602.027344
210.056473	77.247787
227.051865	52.488312
227.084244	27514.384766
227.102722	60.919529
228.723251	26.759415
267.077911	454.249908
332.14621	2680.169434
350.158081	2340.793213
351.032349	69.880486
351.139862	290.66806
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432964
PEPMASS=332.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
INCHI=InChI=1S/C14H25N3O2S2/c1-20-8-4-7-15-12(18)6-3-2-5-11-13-10(9-21-11)16-14(19)17-13/h10-11,13H,2-9H2,1H3,(H,15,18)(H2,16,17,19)/t10-,11-,13-/m0/s1
INCHIAUX=GRPYSFNKOQIOFA-GVXVVHGQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432964
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432964
SCANS=6559
80.047455	75.625153
85.01075	97.794525
88.111244	80.041092
89.041626	2631.583984
91.055153	109.835617
97.009712	229.611099
97.041176	522.167542
105.072868	164.418427
106.070213	875.03833
108.080421	68.915314
112.02507	72.53923
113.044441	81.415939
122.097725	58.874222
123.026505	517.639832
132.083206	191.378586
138.001434	68.123283
138.039246	135.921341
149.046616	123.579079
150.092056	80.498131
153.100937	89.374847
166.07045	377.559143
167.048935	183.591537
182.061188	69.872978
184.080063	247.799088
199.089905	233.348694
209.075043	115.126633
227.083817	5913.805664
227.102539	84.24408
284.144653	2122.705078
332.149597	2167.700439
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432965
PEPMASS=348.178
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1C
INCHI=InChI=1S/C18H25N3O2S/c1-11-7-8-13(9-12(11)2)19-16(22)6-4-3-5-15-17-14(10-24-15)20-18(23)21-17/h7-9,14-15,17H,3-6,10H2,1-2H3,(H,19,22)(H2,20,21,23)/t14-,15-,17-/m0/s1
INCHIAUX=UGOSESMTCXIYTH-ZOBUZTSGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432965
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432965
SCANS=6561
55.054749	208.71434
56.049343	127.203979
61.011398	58.841438
67.053917	258.374908
69.069221	84.420319
76.021294	454.143005
77.038628	131.567322
79.053932	793.434631
81.069778	735.194092
82.028763	115.511154
83.0495	76.273308
85.009743	424.712738
87.026955	373.143799
93.057159	223.933701
93.071579	324.565735
94.065994	470.825073
95.051384	106.294815
95.086105	243.601196
97.011841	1704.085571
97.040916	3784.944336
97.050377	57.772911
98.095566	55.320164
98.098465	90.342003
99.02874	309.158173
99.058342	154.056168
100.023041	357.116302
102.001846	117.521912
105.072006	1894.081055
107.088577	472.878174
108.083191	679.300659
109.066093	75.692825
110.991455	179.54422
111.027306	344.589935
113.042664	185.925659
115.059456	450.978821
120.082809	137.454178
121.067886	114.999199
122.098167	6516.950684
123.028099	3499.412109
125.03096	176.021515
125.044548	641.303711
126.091705	97.19323
130.067688	102.682076
131.0298	76.614349
132.079086	94.628487
132.083221	351.276672
133.066742	266.725891
133.097931	80.39801
137.042633	205.601196
139.058731	1745.214355
139.062714	199.990845
142.069321	60.10239
143.029663	581.272217
149.04155	763.766541
150.090942	401.382446
151.087677	917.975708
155.025833	266.679657
156.082367	616.545593
163.086472	213.896805
164.015884	120.896805
164.050201	97.507065
165.101974	397.994873
166.067535	3056.4646
167.052505	1900.021362
175.08284	119.090836
182.064209	199.851395
184.077347	2195.841064
184.090073	82.201683
185.074341	522.568298
192.046005	787.895996
193.096069	309.045898
199.089066	3029.103027
209.072952	2507.98877
210.05722	233.53186
227.083954	56494.398438
228.066208	46.364147
330.16748	3535.529297
348.178284	5172.678223
349.184692	384.296722
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432967
PEPMASS=335.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
INCHI=InChI=1S/C16H22N4O2S/c1-10-8-17-7-6-11(10)18-14(21)5-3-2-4-13-15-12(9-23-13)19-16(22)20-15/h6-8,12-13,15H,2-5,9H2,1H3,(H,17,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
INCHIAUX=LRUHANGZCTVBHO-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432967
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432967
SCANS=6564
67.053093	124.257339
76.023666	84.018059
80.049286	87.632057
85.010559	130.365692
91.0532	59.735893
92.049385	533.531616
93.07061	145.002258
97.040977	558.121948
100.022522	108.354401
108.070206	534.514648
109.078072	56032.703125
110.061935	4272.122559
110.074287	196.61174
112.024353	49.774265
115.060661	58.10384
123.028862	355.893921
125.043564	71.632057
139.058624	231.491638
149.041611	138.117386
151.087463	156.485336
164.0522	57.823929
166.067459	604.711304
167.052155	236.169708
182.06456	58.173817
184.078415	219.537354
192.048309	75.878105
199.087006	235.732819
199.092834	303.935516
209.074753	280.510132
226.103256	370.840057
227.084259	3778.48291
240.116394	858.7229
317.145233	172.66568
335.158569	22157.886719
336.170593	227.146744
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432968
PEPMASS=136.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432968
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432968
SCANS=6565
21.985888	24.0
22.431334	33.0
24.413059	27.0
26.602684	39.0
27.371517	30.0
31.305946	24.0
39.02338	167.0
42.2808	24.0
44.534382	37.0
49.196308	24.0
50.775589	52.0
51.021461	90.083069
51.02317	180.916931
51.099518	39.0
54.009007	111.0
56.210686	23.0
57.169754	25.0
62.38958	23.0
63.02166	67.0
65.040054	360.0
73.565681	32.0
77.028679	76.0
77.038254	1117.0
77.926682	23.0
79.053436	219.0
80.459755	25.0
91.05471	2276.585938
92.999168	29.0
93.070557	95.0
95.086288	96.0
102.045738	96.0
103.055283	662.175842
103.11808	28.0
106.065933	97.067215
106.073761	101.0
110.404495	24.0
113.991211	37.0
115.05632	108.0
116.06588	197.0
117.072792	261.506653
117.075722	121.493332
119.065971	61.0
119.087173	2186.099854
120.080345	120.0
120.083008	177.0
121.090706	1542.912842
134.098007	100.0
136.113388	503.289551
169.103516	23.0
179.274841	24.0
183.181061	25.0
187.625061	35.0
204.007294	29.0
219.524628	40.0
237.828964	23.0
242.219284	28.0
250.642197	23.0
279.673065	27.0
351.75827	25.0
354.691833	31.0
362.659393	33.0
391.078308	33.0
401.776215	27.0
405.814697	25.0
409.424072	24.0
424.448029	27.0
515.790833	31.0
520.048035	26.0
569.819519	25.0
631.54895	34.0
640.172485	25.0
645.556152	25.0
658.617554	25.0
673.339844	25.0
684.693542	32.0
697.407837	25.0
710.770325	28.0
734.79657	25.0
741.825928	41.0
746.266541	25.0
772.297363	39.0
781.728088	29.0
781.84668	29.0
812.927551	31.0
817.07666	25.0
841.598022	24.0
844.501648	52.0
847.864014	27.0
874.008972	29.0
891.895569	36.0
912.682922	28.0
914.91687	32.0
942.424622	27.0
942.824463	26.0
956.01239	25.0
974.477905	29.0
976.286682	30.0
1047.457275	34.0
1060.664307	29.0
1106.042114	27.0
1145.641235	38.0
1161.057983	27.0
1180.686401	32.0
1191.362549	25.0
1195.438965	30.0
1196.124756	49.0
1228.173462	36.0
1259.349976	32.0
1264.00415	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432969
PEPMASS=195.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432969
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432969
SCANS=6566
34.892185	54.0
41.03899	54.0
42.887321	29.0
43.017296	93.0
51.021965	102.0
55.018688	70.0
64.739197	36.0
66.046906	60.0
69.294106	23.0
71.013847	114.0
71.060417	166.0
77.0382	298.0
79.013092	100.0
79.053436	80.0
80.057205	166.0
80.089355	29.0
81.068466	206.0
84.08046	73.0
84.257881	21.0
84.959427	84.0
88.756943	23.0
89.244659	25.0
90.033989	102.0
91.053047	179.0
93.057236	302.0
93.070564	58.0
94.635529	35.0
97.063286	113.0
97.068146	77.0
98.241226	73.0
99.027191	121.0
100.956192	73.0
103.054962	57.0
106.068687	60.0
107.087318	73.0
109.090729	90.0
114.95713	74.0
114.989929	64.0
117.046303	68.0
117.07299	109.0
118.919601	94.0
119.085358	39.0
121.036682	110.0
121.064911	67.0
121.102905	99.0
123.117683	97.0
123.468254	21.0
124.257751	21.0
125.02549	104.0
125.031006	69.0
128.049728	87.0
130.924881	24.0
132.946579	93.0
132.971603	34.0
133.066055	56.0
133.09906	72.0
133.624298	22.0
135.082001	140.0
135.605743	23.0
135.99205	98.0
136.972916	29.0
137.088409	76.0
149.06752	144.0
149.074753	50.0
149.092819	91.0
151.051987	39.0
152.057648	77.0
154.050827	60.0
158.933197	60.0
158.980469	62.0
159.118576	68.0
163.07431	86.0
163.990295	32.0
177.056335	156.0
177.124084	46.0
178.715164	23.0
193.072647	60.0
194.073364	42.0
194.078873	180.0
195.068405	69.0
195.089432	3209.0
195.134567	66.0
196.106064	43.0
197.856415	21.0
208.04776	28.0
215.854614	22.0
235.208298	31.0
242.750916	25.0
254.345535	24.0
261.185883	27.0
273.292542	25.0
570.033875	42.0
603.782043	23.0
608.297607	35.0
689.356384	22.0
730.238281	29.0
749.634094	27.0
761.199829	48.0
785.243774	38.0
828.456848	23.0
925.557068	33.0
973.027771	25.0
1026.589111	28.0
1132.660767	27.0
1288.175049	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432970
PEPMASS=136.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)C)C=C1
INCHI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIAUX=LRTFPLFDLJYEKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432970
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432970
SCANS=6567
26.010572	21.0
37.009251	49.0
37.730019	54.0
39.023342	44.0
39.749062	26.0
40.334702	21.0
42.033096	194.0
47.961182	113.0
55.933571	81.0
56.935684	119.0
57.934681	219.0
58.064678	108.0
58.933044	334.0
59.479141	30.0
67.935699	67.0
73.679901	28.0
77.038307	218.0
79.052483	81.0
85.940727	75.0
85.945297	74.0
88.228745	21.0
90.90873	74.0
91.054039	168.0
91.641289	30.0
92.048294	150.0
92.904892	48.0
93.058472	190.0
93.070465	131.0
93.390617	42.0
93.902473	115.0
94.485733	38.0
94.895996	97.745262
94.899956	2725.169434
94.908028	63.0
95.051552	84.0
95.073685	86.0
98.961311	27.0
100.961044	89.0
104.051933	71.0
106.066544	110.0
107.048416	27.0
107.074959	95.0
107.08313	84.0
109.016434	69.0
112.834229	21.0
117.067535	21.0
118.970062	27.0
119.062988	134.0
120.082695	137.0
120.086487	69.0
121.08107	113.0
121.092293	192.0
135.093048	159.0
136.076447	170.0
136.087555	152.0
136.112	218.0
136.668106	30.0
137.10495	137.453354
145.456543	30.0
158.430939	25.0
170.873352	32.0
202.712616	29.0
244.736359	26.0
268.693848	23.0
315.575409	23.0
325.873352	29.0
367.248627	20.0
372.721832	33.0
383.441803	34.0
401.779755	26.0
576.913757	21.0
615.766357	22.0
664.848022	26.0
669.024292	28.0
721.942627	29.0
724.813904	24.0
772.439209	24.0
776.920898	32.0
890.374939	35.0
890.890198	21.0
922.386108	22.0
922.479004	23.0
943.547729	25.0
1042.244995	27.0
1183.785889	27.0
1198.141113	29.0
1222.463257	21.0
1234.892822	21.0
1258.239136	25.0
1270.750244	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432971
PEPMASS=122.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C)C(C)=C1
INCHI=InChI=1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
INCHIAUX=DOLQYFPDPKPQSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432971
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432971
SCANS=6568
41.0396	68.146324
42.034214	390.822815
42.040966	42.06015
43.018219	62.906578
45.979321	23.557842
50.014919	174.392899
52.017475	74.988602
52.03038	975.695801
52.660191	14.906175
62.981869	63.584499
65.002357	46.674561
65.926292	97.15477
66.033478	62.042187
66.042625	68.467056
67.041801	75.596764
67.053787	75.543777
71.92926	33.325432
77.037712	64.633926
77.037872	142.356689
78.034317	731.305603
78.984344	106.736542
79.028633	129.772644
79.041466	8527.530273
79.051041	32.029213
79.054726	121.821945
80.043922	210.862625
80.058838	61.973812
80.981781	79.98288
81.061455	23.620409
81.068192	72.971115
82.065338	59.517651
82.929626	54.356552
83.06057	361.36438
94.029732	38.371433
94.066574	86.021896
95.038368	77.829224
95.061569	134.506882
105.046471	33.239456
106.055412	50.750763
106.066528	55.376076
107.041924	37.326015
107.046364	51.696728
107.062332	16811.398438
107.074791	36.916157
107.089523	21.187729
107.206207	19.130615
107.970207	18.076057
108.057907	171.230698
108.064148	515.219666
109.074142	221.165665
111.033318	45.290199
121.077881	51.401489
121.089279	37.184444
122.085464	91.266068
122.100037	47.01413
123.081718	237.400665
123.093842	11480.423828
123.100571	32.461025
124.087502	482.747131
124.102631	41.991875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432972
PEPMASS=102.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432972
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432972
SCANS=6569
28.018986	29.447699
29.013344	66.0951
31.989441	80.215302
32.04916	33.900139
37.008221	16.832661
38.002232	27.098238
38.016159	27.132742
39.023003	307.941833
39.025009	34.848022
41.038689	182.584335
43.05415	31.055355
44.04929	72.983025
53.013409	68.807945
53.996822	56.673843
58.065155	120.693352
72.079712	27.090866
74.096352	74.317055
101.11039	15.314112
102.128784	207.355194
102.131783	30.227156
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432973
PEPMASS=378.225
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C20H31N3O2S/c24-17(23-20-8-12-5-13(9-20)7-14(6-12)10-20)4-2-1-3-16-18-15(11-26-16)21-19(25)22-18/h12-16,18H,1-11H2,(H,23,24)(H2,21,22,25)/t12?,13?,14?,15-,16-,18-,20?/m0/s1
INCHIAUX=YDFMZJWYNSRFGX-DNAPKZKISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432973
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432973
SCANS=6570
55.054157	103.73069
67.054581	116.06292
73.061363	61.668526
73.065178	719.355225
79.05468	399.341156
81.069145	59.410412
91.056244	72.890396
93.070045	693.629028
107.086632	362.193878
107.091141	60.351887
115.077751	44.699871
135.07695	48.8484
135.110413	57.16415
135.118149	21044.857422
135.129028	57.450401
135.136047	44.11993
136.123032	308.443207
143.107788	76.496056
145.123322	102.905617
152.144684	73.879959
227.083954	244.557404
244.111572	260.193329
360.212036	52.049519
378.202698	94.309868
378.225769	6387.940918
378.247009	50.004871
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432974
PEPMASS=470.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C19H21F6N3O2S/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)8-26-15(29)4-2-1-3-14-16-13(9-31-14)27-17(30)28-16/h5-7,13-14,16H,1-4,8-9H2,(H,26,29)(H2,27,28,30)/t13-,14-,16-/m0/s1
INCHIAUX=SZJUBPHHNIDWBP-DZKIICNBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432974
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432974
SCANS=6572
58.995255	94.334137
61.040085	60.646049
67.054276	149.375992
69.069206	57.239201
73.00985	45.738667
76.021606	128.238358
77.037918	55.064613
79.053993	495.251953
81.069862	116.151627
82.029175	131.947113
83.04982	102.715851
85.010391	128.471817
91.053993	187.90509
93.070251	197.030151
95.086113	114.92363
96.079659	94.079185
96.082832	58.723896
97.011642	748.826172
97.040512	2188.117676
97.090012	34.76931
98.096268	159.97142
99.05545	89.373428
100.022545	95.005592
100.022797	170.874176
100.076584	47.761806
101.006783	66.113129
101.04274	126.371078
102.001648	282.009094
103.055908	67.87233
105.071327	815.864014
106.066391	58.529697
107.087494	576.928345
108.047585	45.684135
108.08194	327.283691
111.02977	119.716225
111.056854	91.009468
112.023384	84.846085
113.043419	445.37912
115.055939	284.653076
115.059906	324.238953
118.06723	39.258698
120.082092	128.561478
121.066742	341.077911
122.098381	142.005707
123.02774	2151.432861
123.039406	41.323196
125.030708	105.555412
125.044426	813.123901
126.036865	48.920376
130.06691	93.81765
131.026611	74.841888
132.083771	107.203239
133.067886	245.290176
133.090973	211.087006
137.04097	50.811195
138.001007	77.633904
138.004318	56.331394
138.038208	200.237228
139.052261	77.518089
139.058258	1739.127441
141.016052	40.270401
143.027557	229.421204
143.052139	48.925339
148.076035	193.79158
149.041199	224.286194
150.092224	538.232056
152.014481	56.39555
154.068939	188.846451
155.027832	63.171696
156.047714	198.863098
156.083557	239.920593
158.033752	39.739216
163.086121	185.679871
164.049591	82.935158
164.055466	95.021843
165.101624	192.88707
166.067841	2616.651123
166.078949	69.736641
167.051849	1869.39856
175.088028	65.614449
176.093658	74.043732
177.033264	72.42717
181.094772	147.982071
182.062042	492.197601
184.038681	118.83741
184.077499	2246.891113
184.089996	52.807476
185.072662	283.395508
192.046082	563.629333
193.095871	221.115067
199.078506	74.465935
199.088852	2629.852783
204.044907	90.494324
209.03833	112.339432
209.073257	2123.422119
210.056488	385.368225
221.064346	129.518829
224.045013	49.823242
227.027512	2407.798828
227.04361	55.251022
227.083832	35051.398438
244.054642	318.98584
273.016357	73.456459
273.023804	61.955215
282.074707	35.792454
309.125946	50.962875
333.129059	83.88253
367.117126	99.896652
376.112396	32.413124
410.108734	140.66713
412.1073	47.540558
430.121368	839.713928
450.127899	1531.39209
452.123444	1266.538574
470.096985	52.232052
470.111084	127.146454
470.133789	29287.820312
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432976
PEPMASS=402.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(C(F)(F)F)cc1
INCHI=InChI=1S/C18H22F3N3O2S/c19-18(20,21)12-7-5-11(6-8-12)9-22-15(25)4-2-1-3-14-16-13(10-27-14)23-17(26)24-16/h5-8,13-14,16H,1-4,9-10H2,(H,22,25)(H2,23,24,26)/t13-,14-,16-/m0/s1
INCHIAUX=NAFWXVMFKAIKJD-DZKIICNBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432976
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432976
SCANS=6575
76.020508	223.472504
79.05394	172.978302
81.068703	120.079559
82.028503	143.234818
85.010765	266.244904
85.038109	101.548698
91.053909	296.999481
97.011642	462.894348
97.040596	2027.13147
98.096916	78.555931
99.057739	60.541462
100.021965	134.498062
100.025917	116.985535
101.007011	63.371742
101.043846	74.519768
102.002953	89.63549
105.071465	805.704346
107.087448	424.259888
109.046997	385.861542
111.028618	225.003357
112.023735	59.509167
113.045799	101.527
115.057587	244.606567
116.050766	176.202011
120.083176	71.465767
121.06646	374.131378
122.098015	206.011108
123.028282	1447.999146
125.032066	121.516403
125.0438	254.986191
127.037964	47.140789
131.028397	174.425735
132.082245	85.274345
133.066147	111.776283
133.091049	91.028931
136.057114	315.382324
136.063019	55.703953
138.000046	120.230949
138.039261	361.657196
139.058716	942.022705
141.010864	96.992767
143.027374	149.270477
143.052368	59.148022
148.077301	152.22821
149.044174	163.007156
150.091583	267.56311
151.081665	89.854179
153.083389	571.197144
154.030655	87.148026
154.070206	72.371742
155.027939	109.876648
155.054245	43.140789
156.049011	46.682255
156.062042	699.240784
156.085999	29.281582
157.043961	96.411774
159.041779	4913.016602
164.052567	154.094025
166.025955	43.014465
166.067795	1021.958496
167.052338	1303.392456
176.066788	735.375549
182.063522	400.2883
184.078873	851.8974
185.072311	264.844025
192.046509	387.686371
193.09314	56.148022
199.087982	718.449951
209.07309	824.159912
210.060104	145.21312
227.056839	74.577629
227.073288	78.609612
227.084106	18053.472656
227.096741	84.029076
246.893265	69.60656
282.0961	101.826912
285.142426	190.580994
299.122467	109.27771
319.132141	830.750977
337.123566	76.682251
362.137482	3458.583252
382.144043	8841.926758
383.136322	93.455482
384.136993	410.684143
402.127045	79.155258
402.149353	8305.419922
402.170197	66.606209
402.504456	29.429605
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432977
PEPMASS=352.153
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccc(F)cc1
INCHI=InChI=1S/C17H22FN3O2S/c18-12-7-5-11(6-8-12)9-19-15(22)4-2-1-3-14-16-13(10-24-14)20-17(23)21-16/h5-8,13-14,16H,1-4,9-10H2,(H,19,22)(H2,20,21,23)/t13-,14-,16-/m0/s1
INCHIAUX=FQQSQUCENLLZFA-DZKIICNBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432977
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432977
SCANS=6577
32.533947	31.0
35.503304	31.0
37.859253	36.0
44.336407	31.0
52.829945	28.0
58.030151	29.0
61.011597	99.0
73.011574	77.0
74.003853	81.0
77.040794	87.0
79.053131	180.0
82.707291	62.0
83.028206	122.0
83.029572	140.0
83.049522	102.0
83.727974	31.0
84.080635	207.0
85.009445	50.0
85.014	45.0
95.087242	90.0
96.045158	52.0
97.011459	174.919357
97.040291	925.390869
98.098473	72.0
99.026199	134.0
99.057014	153.0
100.021423	103.0
102.004868	81.0
103.052948	66.0
105.070946	224.0
107.032181	90.0
107.089348	56.0
108.081459	219.477615
108.963997	51.0
109.03817	91.0
109.046593	20024.0
109.062897	54.0
109.269081	33.0
109.454811	75.0
111.028038	132.0
113.041946	70.0
118.06469	161.0
121.068153	97.0
123.028969	594.881348
124.970322	84.0
125.001205	81.0
125.041389	92.0
126.073212	640.0
127.086761	643.0
127.091553	316.0
131.073929	33.0
133.066788	137.0
133.0979	79.0
139.056671	138.0
139.058823	102.0
141.009216	115.0
142.032349	137.0
142.067612	89.0
143.026855	129.016663
149.04509	118.0
150.091934	157.0
150.096771	52.0
151.042267	104.0
153.091049	96.0
154.068665	122.0
156.045883	69.0
156.082855	86.0
156.08902	85.0
166.066635	512.0
176.06636	105.561951
182.059937	83.752098
184.079315	913.555542
191.280853	35.0
192.043045	79.0
199.089401	358.0
208.042053	60.0
208.101822	81.0
209.070526	294.367188
209.075668	310.632812
210.053528	60.0
215.068161	52.0
227.015472	28.0
227.08429	8008.575684
227.095764	95.0
228.08606	62.216419
256.114197	77.0
264.12027	89.0
267.07428	35.0
305.031006	55.0
310.163666	116.0
321.151245	72.0
334.144989	210.0
335.126251	1121.055542
352.128448	54.0
352.135834	29.0
352.15274	3406.306885
352.245087	81.0
353.1716	77.0
353.737335	32.0
355.30899	42.0
408.484283	33.0
487.71286	29.0
675.612671	36.0
744.811707	37.0
800.719421	29.0
810.802063	64.0
968.551758	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432978
PEPMASS=334.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCc1ccccc1
INCHI=InChI=1S/C17H23N3O2S/c21-15(18-10-12-6-2-1-3-7-12)9-5-4-8-14-16-13(11-23-14)19-17(22)20-16/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,18,21)(H2,19,20,22)/t13-,14-,16-/m0/s1
INCHIAUX=LDXZRRQKXWEUAR-DZKIICNBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432978
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432978
SCANS=6579
65.039566	288.594971
67.053383	62.537003
74.006874	83.916832
76.022202	139.604446
79.055344	161.377869
80.050209	110.094299
81.069092	172.696793
82.028244	137.891953
82.065071	77.411263
85.011787	165.26326
91.054428	31800.015625
91.06205	73.889977
93.069183	49.312378
93.072037	65.458412
96.042686	65.775375
96.081375	71.95285
97.010994	537.392944
97.041496	1494.703247
97.090073	200.100845
100.022964	66.786507
102.002434	71.979698
105.072205	523.340759
107.087479	196.087753
108.082642	3191.253906
111.02903	226.84021
112.024582	122.838242
113.043724	242.906097
115.058235	165.784546
121.069183	141.510803
123.028084	947.770874
125.043671	229.649643
130.067566	55.557301
131.027466	202.89505
133.066925	67.755074
133.090118	165.15979
134.062592	155.824493
138.00647	104.640472
139.058014	424.009247
143.029984	88.912247
143.048355	77.588737
148.074478	91.114601
150.092026	237.305222
151.08699	464.60553
153.102753	145.44725
156.083054	315.280609
165.104004	143.54158
166.068802	706.352539
167.05217	723.132751
181.096588	53.343811
183.091431	57.593319
184.076477	1007.049744
192.042496	173.733658
195.114029	47.395546
199.086014	495.213776
209.073059	296.346191
210.057205	157.73674
227.084106	15850.425781
228.113968	47.292076
289.140106	83.584152
299.123169	97.593323
316.1539	708.320312
317.135986	2415.056152
333.140656	30.442698
334.16214	6041.861816
334.184296	72.279137
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432980
PEPMASS=404.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-amino-2,6-dichlorophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cc(Cl)c(O)c(Cl)c1
INCHI=InChI=1S/C16H19Cl2N3O3S/c17-9-5-8(6-10(18)15(9)23)19-13(22)4-2-1-3-12-14-11(7-25-12)20-16(24)21-14/h5-6,11-12,14,23H,1-4,7H2,(H,19,22)(H2,20,21,24)/t11-,12-,14-/m0/s1
INCHIAUX=DHALCRIUNITCKA-OBJOEFQTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432980
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432980
SCANS=6582
58.994164	41.0322
67.054443	70.384872
69.068115	63.424965
71.048744	73.290054
79.053406	106.512894
81.070496	55.16478
85.039108	58.813156
91.053528	172.307251
94.066589	45.866074
97.01223	522.808777
97.040543	1268.482788
97.044746	34.110703
98.098129	64.695435
98.986893	51.732319
100.020851	79.560616
102.00116	65.520439
105.071274	421.042816
107.088348	91.730583
108.082817	265.63797
109.064926	84.82077
111.028183	180.818954
112.022751	189.605682
113.042671	80.796669
115.055153	68.936661
115.059135	140.487457
115.062187	63.018471
122.099937	122.617271
123.027412	912.135315
125.041985	62.37624
126.09449	48.90694
131.02951	65.505623
133.08989	133.170822
134.059891	71.110901
136.076859	65.848656
138.039169	65.656448
139.058029	664.274414
139.064163	52.119987
140.01593	62.272854
141.015137	59.270481
141.034607	53.528606
143.027084	135.300415
143.054337	37.733395
149.042877	73.978271
150.091888	56.531548
151.087326	338.674194
153.099518	49.282848
155.028656	83.608917
156.047974	46.04517
156.084686	156.867783
164.053375	86.346901
166.061081	87.350395
166.068527	628.37854
167.052567	802.160767
175.965561	49.363823
181.095795	56.200226
182.061096	89.638069
184.077332	478.064301
185.073563	308.041992
192.048645	116.9925
193.094437	59.302025
199.089172	1081.960815
209.070145	133.372406
209.076202	365.338226
227.084183	20315.603516
227.096802	97.599075
405.058258	48.81876
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432981
PEPMASS=398.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Br)cc1
INCHI=InChI=1S/C16H20BrN3O2S/c17-10-5-7-11(8-6-10)18-14(21)4-2-1-3-13-15-12(9-23-13)19-16(22)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
INCHIAUX=QGVRMJBYJZWTBC-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432981
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432981
SCANS=6584
67.054543	232.972809
76.021805	140.329773
76.022087	81.07962
77.03949	188.964401
79.053932	246.897644
81.069473	328.267731
82.028511	76.850433
85.011086	83.118172
87.026649	83.681091
91.054436	238.830658
96.045731	109.354263
97.012177	773.066101
97.040733	1804.416382
98.096924	279.929047
99.028336	270.889496
99.056305	104.625961
100.021706	155.527817
105.071625	1177.998291
108.082344	355.590851
111.028358	215.677139
112.022781	146.567123
113.042496	138.860519
113.045532	205.639359
114.0382	96.759949
115.054665	103.8937
115.058235	105.472435
120.082695	39.318913
121.067131	160.822739
123.02774	1220.081299
123.033272	209.281876
123.044136	67.208656
125.033104	150.267731
133.0923	239.305283
137.041275	225.145615
137.998367	163.42337
138.002884	226.112213
139.059784	1041.904907
149.041748	495.977051
150.094498	272.503052
151.087753	382.366058
153.103271	127.256119
154.068939	157.043259
155.028091	110.082573
156.048111	96.842522
156.083069	300.990051
165.102112	272.45636
166.030136	72.153526
166.067719	1869.153076
167.050934	1180.7854
171.974426	380.468719
181.095596	82.952782
182.060379	365.492218
184.078522	1611.211792
185.071564	342.424835
192.046097	454.174255
199.08757	1772.397461
209.074097	1346.99231
210.062286	69.212608
227.061111	71.988136
227.084198	33293.398438
228.074539	85.645943
380.046295	939.887146
397.907043	39.480347
398.05719	3942.872803
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432983
PEPMASS=388.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3,4-dichloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(Cl)c(Cl)c1
INCHI=InChI=1S/C16H19Cl2N3O2S/c17-10-6-5-9(7-11(10)18)19-14(22)4-2-1-3-13-15-12(8-24-13)20-16(23)21-15/h5-7,12-13,15H,1-4,8H2,(H,19,22)(H2,20,21,23)/t12-,13-,15-/m0/s1
INCHIAUX=VBUZRTWHQCFVIP-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432983
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432983
SCANS=6587
41.038338	66.0
59.060627	75.0
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74.013161	132.0
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97.012032	511.896942
97.040733	1394.749146
97.2967	60.0
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100.023895	400.0
101.074158	104.0
102.000839	70.0
102.038712	90.0
102.048683	104.0
105.069283	210.879944
105.072083	748.120056
107.085228	65.0
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108.081017	108.0
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112.031845	74.0
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115.058655	73.0
120.082489	248.0
121.068108	82.0
122.097923	211.176468
123.029602	1126.85022
124.064201	81.0
124.079582	50.0
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125.046387	84.0
126.001434	73.0
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127.021263	124.0
131.029175	201.655167
132.079956	53.0
133.063705	163.0
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133.089676	417.896118
137.068695	119.0
138.03952	69.0
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139.059875	306.0
141.011856	91.0
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143.031113	73.0
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148.077744	54.0
148.101212	111.0
149.042374	432.0
150.091278	169.0
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153.101837	262.0
154.028717	94.0
154.066681	109.0
156.047058	57.0
159.970886	66.0
161.985275	80.877548
163.083054	64.0
163.089355	56.0
164.015472	123.0
166.067062	827.946472
167.05278	1015.112488
167.060104	177.0
174.989227	113.0
176.114365	98.0
179.052887	50.0
182.062317	52.0
183.091507	70.0
184.077393	1137.754517
187.960297	46.0
192.040237	77.0
192.0495	363.294128
193.095856	65.0
194.095261	58.0
199.088135	978.167908
204.523315	72.0
209.073227	1008.0
214.916168	62.0
223.058945	72.0
227.071884	51.0
227.084229	22895.0
233.085342	72.0
241.064209	75.0
245.099365	56.0
283.047668	62.0
293.724274	71.0
341.187256	74.0
355.072723	71.0
369.187531	70.0
369.197571	63.700001
370.046417	97.0
370.058624	440.0
387.172882	141.0
387.185608	61.0
388.067902	1841.571655
388.079102	307.752441
388.135529	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432985
PEPMASS=338.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(F)cc1
INCHI=InChI=1S/C16H20FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)4-2-1-3-13-15-12(9-23-13)19-16(22)20-15/h5-8,12-13,15H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
INCHIAUX=QCVCBRTZZJMMFY-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432985
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432985
SCANS=6590
44.979576	45.070438
53.038448	82.836601
55.053577	205.825348
58.994698	84.687355
61.038429	128.118362
67.054222	586.183044
73.010704	218.087189
74.005684	171.530136
76.020859	178.140884
77.038391	245.766159
79.054153	739.335022
80.949028	71.293015
81.069824	424.306854
82.028801	164.338043
84.043686	100.940819
85.011452	343.590363
85.040047	136.664841
87.026192	133.594406
91.052521	346.178497
93.07045	429.578644
95.050331	82.695724
97.01136	2184.05249
97.040466	3247.992676
97.071396	69.532333
97.090218	127.560623
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99.026604	323.007538
99.056778	126.411377
101.043396	331.083954
102.002151	133.011108
105.071304	1512.281006
107.0867	214.946304
108.082779	422.836304
110.040642	276.003082
111.027725	483.021973
111.058067	99.045036
112.023071	467.132812
112.058273	890.603943
113.043503	402.664551
115.057793	529.570251
118.06517	65.709869
120.04689	125.799942
120.083107	170.261841
121.06739	188.449219
121.087891	72.991631
122.098686	438.617462
123.027977	2733.827881
124.076096	80.985855
125.044098	744.110535
131.030899	86.591515
132.045273	58.0
133.064484	295.822449
133.089584	422.237396
136.076752	225.585739
137.046906	44.628174
138.002182	143.836609
138.039124	607.162537
139.058121	1479.686401
141.01207	96.769051
142.034637	134.428116
143.030731	313.162323
147.093124	55.267609
149.041199	570.627014
150.090561	222.551956
151.086655	785.999268
152.068359	73.825348
154.067886	223.106812
156.046661	249.208725
156.083267	302.493317
163.083557	214.332275
164.01416	72.464783
165.101425	213.608551
166.067596	2805.308105
167.051956	1484.057007
174.035309	64.814087
175.086929	59.104214
181.091736	51.929562
181.098099	102.149246
182.063339	261.372467
184.078049	2443.713379
192.040359	122.388855
192.047943	403.309784
193.096054	220.031174
199.088699	2489.93042
209.074158	1860.516235
227.058334	97.112587
227.084274	41767.367188
320.112732	93.458435
320.128448	1390.475708
321.124786	129.077377
338.138245	3002.151611
338.173035	188.608261
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432988
PEPMASS=336.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccc(O)cc1
INCHI=InChI=1S/C16H21N3O3S/c20-11-7-5-10(6-8-11)17-14(21)4-2-1-3-13-15-12(9-23-13)18-16(22)19-15/h5-8,12-13,15,20H,1-4,9H2,(H,17,21)(H2,18,19,22)/t12-,13-,15-/m0/s1
INCHIAUX=YDEOZJVNXVKRLR-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432988
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432988
SCANS=6594
51.07695	23.0
61.010059	109.0
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69.043823	91.0
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105.068405	136.348633
105.071915	232.651367
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115.058701	76.0
116.053566	74.0
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131.051712	116.0
132.044876	75.0
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137.04451	53.0
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139.055695	88.0
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142.032349	89.0
149.044632	56.0
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149.107269	83.0
151.088226	204.324615
156.085327	102.0
160.07579	31.0
163.833649	23.0
166.031998	58.0
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166.067123	209.0
166.105743	58.0
167.051666	358.0
181.041428	57.0
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182.062393	66.0
184.044708	76.0
184.079041	323.0
190.591003	30.0
192.040314	27.0
192.168854	57.0
193.094574	55.0
199.088821	318.0
209.072571	574.4422
211.190506	39.0
213.081711	90.0
217.55983	28.0
217.900528	25.0
227.0681	177.0
227.084503	10058.03125
227.098328	121.0
227.20285	54.0
227.96199	54.0
228.321167	35.0
228.773132	34.0
254.118973	43.0
258.096893	125.932434
258.099121	83.0
267.07428	46.0
273.078857	44.0
301.10257	58.0
318.120636	75.0
318.132874	1142.820923
335.055145	84.0
335.15448	59.0
336.141144	394.337067
351.978516	24.0
415.839233	24.0
471.037048	31.0
555.931335	24.0
597.847046	32.0
660.370911	27.0
725.545227	25.0
753.02002	29.0
775.769775	25.0
817.883484	27.0
994.970886	46.0
1074.862793	33.0
1203.403931	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432989
PEPMASS=354.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_3-chloroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1cccc(Cl)c1
INCHI=InChI=1S/C16H20ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)7-2-1-6-13-15-12(9-23-13)19-16(22)20-15/h3-5,8,12-13,15H,1-2,6-7,9H2,(H,18,21)(H2,19,20,22)/t12-,13-,15-/m0/s1
INCHIAUX=GLNNPKFVGXORSC-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432989
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432989
SCANS=6596
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42.191013	28.0
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165.102676	111.0
166.030685	56.0
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182.062347	75.0
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199.09021	209.0
202.044632	57.0
206.006226	57.0
209.072189	474.0
213.816849	33.0
219.236664	43.0
222.337479	29.0
226.100571	124.0
226.26825	46.0
227.084778	7352.506836
228.07814	77.0
229.911713	33.0
311.222778	31.0
333.298279	29.0
336.09964	256.28125
345.821136	29.0
347.500183	27.0
354.103363	219.0
354.112915	93.0
356.850525	29.0
363.531616	31.0
370.15506	44.0
430.156281	30.0
434.126923	29.0
460.071777	34.0
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488.480011	33.0
574.073792	27.0
605.145203	27.0
665.566101	64.0
733.379517	29.0
746.972656	44.0
847.297852	37.0
927.986755	26.0
1014.274963	27.0
1188.608643	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432990
PEPMASS=320.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=D-biotine_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Nc1ccccc1
INCHI=InChI=1S/C16H21N3O2S/c20-14(17-11-6-2-1-3-7-11)9-5-4-8-13-15-12(10-22-13)18-16(21)19-15/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,17,20)(H2,18,19,21)/t12-,13-,15-/m0/s1
INCHIAUX=AUPDCNYCOSUHCW-YDHLFZDLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432990
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432990
SCANS=6598
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55.05344	603.0
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76.022194	644.088806
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80.050064	389.964294
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82.028526	665.653503
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85.040855	258.655396
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92.050011	705.731689
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93.071808	374.895111
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97.011528	5072.821777
97.01828	212.680267
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432991
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SPECTRUMID=CCMSLIB00017432991
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017432992
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
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SPECTRUMID=CCMSLIB00017432992
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432992
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346.163513	6490.30957
347.161163	512.625305
1025.266479	23.765755
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432995
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432995
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432995
SCANS=6605
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245.096085	2124.287598
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432996
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COLLISION_ENERGY=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432996
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432996
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00017432997
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432997
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390.144501	26.0
428.427429	26.0
452.602844	21.0
507.050354	23.0
513.366272	23.0
538.487061	23.0
574.606018	27.0
630.653137	23.0
656.913452	25.0
672.103638	23.0
679.000244	24.0
738.205566	23.0
752.933777	23.0
798.343689	21.0
825.251648	21.0
848.059204	25.0
862.209473	25.0
925.079834	27.0
931.985901	26.0
967.80072	29.0
1008.121643	29.0
1033.821777	23.0
1036.320068	21.0
1045.519775	24.0
1051.481445	27.0
1074.064819	27.0
1119.277588	29.0
1124.869873	32.0
1148.421143	24.0
1198.614868	38.0
1202.584106	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017432998
PEPMASS=157.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)C1CCCCN1
INCHI=InChI=1S/C8H16N2O/c1-10(2)8(11)7-5-3-4-6-9-7/h7,9H,3-6H2,1-2H3
INCHIAUX=NUYUOVYMORENER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017432998
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017432998
SCANS=6608
28.019522	117.158478
29.014572	109.45993
30.034996	114.790466
31.990576	217.903625
39.02459	180.71756
41.039394	340.65094
41.041477	58.360439
42.034595	964.108643
43.005444	68.329628
44.050129	80.845604
46.02919	209.04364
53.039116	47.667393
54.0345	120.190506
55.054729	2296.37207
56.034851	36.009163
56.040981	100.94558
56.04987	16586.693359
56.05809	68.119675
57.056683	74.746689
57.069942	272.848724
65.023735	23.084396
65.038399	296.752716
65.042656	57.065243
67.054367	1754.296143
68.049522	609.052917
69.057503	1443.583618
70.063377	103.000198
70.296631	26.219023
74.060852	628.319031
82.062508	32.822357
82.065605	1033.278076
83.981262	39.146004
84.013016	56.09235
84.01844	22.01619
84.038826	41.691563
84.044472	63.615807
84.054146	62.495522
84.06897	342.750793
84.074821	211.902893
84.080803	132824.609375
84.091713	914.340576
84.21817	47.300663
84.223984	31.712343
84.240555	42.919117
84.323189	264.930908
84.334618	282.023315
84.399902	20.129372
84.455788	29.611261
84.458504	28.715158
84.54007	21.580462
84.777672	25.93202
84.877472	19.556126
84.918205	15.624835
85.077568	74.670883
85.079063	227.472
96.080742	93.102097
98.098244	2809.45752
98.103882	32.883701
112.078751	101.69426
157.133163	276.215363
158.118378	106.510941
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433001
PEPMASS=233.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)C2CCCCN2)cc1C
INCHI=InChI=1S/C14H20N2O/c1-10-6-7-12(9-11(10)2)16-14(17)13-5-3-4-8-15-13/h6-7,9,13,15H,3-5,8H2,1-2H3,(H,16,17)
INCHIAUX=QUNZLRPDRSHYRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433001
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433001
SCANS=6613
30.212812	25.0
31.458092	27.0
32.527882	29.0
37.488655	25.0
42.157001	27.0
45.891613	22.0
47.771961	21.0
47.816982	21.0
56.815575	40.0
60.584175	22.0
67.90834	25.0
77.036819	145.963959
77.039864	180.036041
79.054771	379.0
79.754211	23.0
82.064293	77.0
83.233955	69.0
84.080719	7776.033691
84.089485	29.0
84.215294	25.0
85.085854	174.0
103.056938	684.0
105.071976	3332.718994
105.092941	22.0
106.078453	57.0
107.587852	29.0
108.031464	28.0
116.094643	37.0
118.957916	67.0
127.50824	22.0
127.752335	28.0
129.104065	66.0
140.145782	202.0
153.482056	25.0
160.075867	41.0
164.386017	29.0
176.925888	27.0
177.088654	61.0
185.988022	27.0
189.549118	29.0
194.940338	21.0
210.060776	22.0
225.196457	38.0
233.150055	76.0
264.788147	21.0
297.346283	23.0
302.903107	31.0
342.079285	39.0
345.927673	25.0
347.711792	29.0
360.497864	26.0
362.152039	25.0
369.999329	23.0
378.573578	39.0
381.797882	25.0
390.341339	24.0
407.222107	34.0
413.40979	25.0
435.039093	21.0
436.50766	23.0
467.149353	21.0
474.249908	29.0
479.358215	27.0
481.800232	22.0
501.290253	21.0
503.309174	26.0
511.347382	22.0
538.663391	21.0
569.866943	21.0
632.959595	21.0
637.973816	29.0
644.292053	27.0
649.484253	22.0
653.223816	22.0
667.144897	25.0
695.554016	44.0
709.860474	42.0
722.157837	23.0
722.993469	21.0
753.196472	21.0
760.26239	21.0
768.703735	21.0
783.157654	21.0
811.665527	24.0
826.745361	35.0
863.924622	23.0
888.53241	21.0
934.059448	31.0
935.196594	21.0
947.623779	25.0
950.651367	33.0
984.177612	38.0
1011.115662	27.0
1045.889893	24.0
1098.391602	29.0
1100.328369	23.0
1124.19812	21.0
1153.95813	22.0
1192.766968	21.0
1202.450562	21.0
1271.036499	21.0
1295.577026	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433002
PEPMASS=220.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)C1CCCCN1
INCHI=InChI=1S/C12H17N3O/c1-9-8-13-7-5-10(9)15-12(16)11-4-2-3-6-14-11/h5,7-8,11,14H,2-4,6H2,1H3,(H,13,15,16)
INCHIAUX=XPPOCNDKGYUQOU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433002
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433002
SCANS=6614
37.00769	64.395561
41.028019	99.334679
41.038841	53.969585
54.03437	470.522583
54.047253	334.244995
55.029663	57.4398
55.053978	479.653748
65.038857	44.668285
67.041748	79.978668
67.054466	195.264633
70.015701	57.618149
77.037827	72.675125
79.054337	75.282692
80.049713	406.558258
81.044357	1766.170654
81.069931	81.029335
82.065002	2303.706299
83.059792	363.050934
83.073982	273.334595
84.958847	64.093102
91.055481	37.519176
92.026634	65.341278
92.046593	54.967644
94.066467	288.585815
95.050957	72.844063
95.085487	63.781223
108.047874	136.582199
108.057449	66.785393
109.078438	1402.125977
110.06369	141.62616
110.099037	123.269272
111.092972	119.869102
112.078049	55.458626
112.078156	220.530762
112.113632	85.294388
122.099838	429.631226
136.051666	149.242874
137.108704	242.477402
138.078857	81.135216
140.108444	356.832764
147.092484	110.338501
148.053177	94.807144
149.108002	147.804611
150.068069	147.529541
150.092545	52.656437
151.074936	1180.212646
152.072098	51.886711
163.109894	127.823906
164.080521	296.528046
166.11203	155.844025
166.133072	94.839119
176.080719	437.892334
179.104385	168.029022
190.095886	1322.228638
192.112686	2885.938232
192.1492	686.784424
193.11261	154.71553
194.164215	137.908569
204.114258	68.9245
220.143921	6473.604004
220.164047	57.213806
220.180237	231.320984
221.151215	200.728729
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433003
PEPMASS=136.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433003
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433003
SCANS=6615
29.014465	60.0
29.551043	38.0
33.070339	32.0
36.99612	31.0
37.000324	31.0
37.008724	37.0
37.010525	75.0
37.018929	41.0
39.024441	404.541565
39.030777	84.0
39.487011	50.0
41.039143	208.0
41.299774	37.0
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42.010429	73.0
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50.015148	202.0
50.01749	55.0
51.023609	1235.744629
53.00264	99.0
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53.997097	76.0
55.054226	88.0
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65.038818	3503.269531
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77.038506	8826.265625
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78.045898	2556.269775
78.0653	48.0
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100.508018	34.0
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102.049271	553.323425
103.055923	4277.784668
104.050049	146.0
104.058098	218.463913
105.071693	110.0
106.06752	4547.01123
106.072029	259.505737
106.076424	104.0
106.588219	41.0
107.933037	55.0
110.982361	84.0
111.585014	85.0
115.056061	1388.892578
115.058952	568.107422
115.738785	31.0
116.065628	87.0
117.058716	84.0
117.072754	2597.257812
119.063225	86.0
119.076317	66.0
119.088203	10987.868164
119.103233	67.0
120.083626	2919.128174
120.09333	246.0
121.09153	8498.023438
121.138283	35.0
121.20887	31.0
122.104469	43.0
127.155327	44.0
134.009323	81.0
134.097275	77.0
134.132706	69.0
135.101089	42.0
135.105682	123.0
136.114258	2231.448242
137.11879	61.0
147.091583	65.0
147.98436	31.0
170.867096	40.0
205.617111	40.0
232.471085	35.0
300.94696	33.0
353.633331	33.0
384.259888	33.0
457.855316	31.0
529.599487	31.0
672.341614	33.0
808.599792	32.0
873.666382	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433004
PEPMASS=195.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433004
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433004
SCANS=6616
51.021015	75.0
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56.057316	115.0
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66.045547	64.0
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90.032722	1016.539978
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93.057816	2018.0
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176.05275	164.0
177.053223	228.17157
178.065109	1355.078003
178.1353	54.0
179.058273	94.0
179.065536	295.0
187.59404	84.0
193.073792	225.0
193.078094	203.0
194.082138	952.935425
194.186157	73.0
194.991318	41.0
195.090942	28654.576172
195.20079	42.0
195.765015	29.0
195.962463	33.0
195.969376	31.0
196.030151	41.0
196.085419	90.0
196.111664	35.0
201.819046	21.0
230.35173	25.0
268.125305	27.0
290.11911	24.0
329.428345	21.0
355.721863	29.0
388.168915	25.0
409.804626	50.0
476.108215	20.0
506.699371	27.0
511.240295	33.0
533.063171	31.0
612.197327	38.0
619.397888	27.0
630.50946	37.0
658.358276	23.0
742.197937	21.0
862.333984	27.0
887.311951	31.0
909.924438	25.0
962.22229	23.0
1021.640747	21.0
1023.489624	21.0
1164.839966	23.0
1182.070679	30.0
1207.019165	29.0
1254.686646	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433005
PEPMASS=241.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433005
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433005
SCANS=6617
39.023624	408.697296
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51.022743	51.302834
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56.012085	88.655327
65.038879	5275.918945
66.033508	238.668793
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84.959015	28.282162
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96.045296	78.187523
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103.055565	512.889709
104.051895	1232.914917
105.03524	100.581429
105.047157	56.816494
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108.045753	176.045242
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108.08403	121.607857
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120.058556	387.264954
120.083511	4822.583496
121.077118	124.792473
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132.070709	53.741554
133.077881	1847.423584
134.08287	181.476685
136.098206	98.68219
136.102875	49.932995
139.088013	1947.135864
139.096085	50.39315
140.088486	108.726723
140.095108	71.406944
148.091171	133.110199
151.054504	34.296204
152.063522	36.078743
153.074402	43.380009
167.08165	312.524658
167.117783	691.376892
179.057571	83.176666
185.089508	22.79862
195.111633	1754.401855
196.087494	61.941551
197.094528	48.180573
207.031464	129.355087
209.059845	195.749054
212.123428	72.739716
212.133667	73.834038
213.131851	27.772264
240.13121	24.397551
240.137756	32.872169
240.170395	267.070587
241.139191	14.061595
241.144928	2386.983154
242.142715	92.973091
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433006
PEPMASS=265.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)C1CCCCN1
INCHI=InChI=1S/C14H20N2O3/c17-12-5-4-10(9-13(12)18)6-8-16-14(19)11-3-1-2-7-15-11/h4-5,9,11,15,17-18H,1-3,6-8H2,(H,16,19)
INCHIAUX=CINLFPMDSHROQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433006
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433006
SCANS=6618
43.018505	146.039642
55.054413	89.502869
56.049278	407.780396
58.065338	338.093872
67.054588	84.071594
70.065193	49.665756
81.070236	52.565517
84.076469	54.289482
84.080681	35952.648438
84.089005	30.217793
84.092407	64.759354
84.479729	16.731003
85.07766	59.068279
86.096321	1081.206299
94.067787	55.507381
105.072823	105.697578
112.079514	101.163071
122.097893	91.34684
123.093498	95.457848
126.093918	20954.289062
126.100204	59.784382
126.108551	18.655642
127.092285	50.615772
127.106636	67.923721
134.097473	118.51181
135.046173	63.910778
140.072189	151.930908
151.084427	113.800323
154.086899	11210.543945
160.990494	32.086819
165.102264	102.695084
165.137146	169.471466
191.118362	44.196129
192.113739	67.66716
192.122116	27.181335
193.096161	55.443249
193.132416	3371.041992
193.149689	38.808384
200.88118	45.291058
202.122345	312.51889
218.891266	31.837206
220.143921	319.80957
265.141479	39.061852
265.155762	282.783447
265.205688	103.430801
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433007
PEPMASS=355.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCCN1
INCHI=InChI=1S/C15H16F6N2O/c16-14(17,18)10-5-9(6-11(7-10)15(19,20)21)8-23-13(24)12-3-1-2-4-22-12/h5-7,12,22H,1-4,8H2,(H,23,24)
INCHIAUX=SIQTXUONQYKCLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433007
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433007
SCANS=6619
56.050068	1041.125122
82.064987	288.853577
84.080864	68245.734375
84.09156	82.25042
84.09613	57.277561
85.090401	70.611076
86.096222	259.861511
112.076248	98.509323
134.09819	52.499718
227.02684	318.26001
252.044678	228.927063
277.204834	56.978588
355.104431	99.962692
355.123718	9329.353516
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433008
PEPMASS=287.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)C1CCCCN1
INCHI=InChI=1S/C14H17F3N2O/c15-14(16,17)11-6-4-10(5-7-11)9-19-13(20)12-3-1-2-8-18-12/h4-7,12,18H,1-3,8-9H2,(H,19,20)
INCHIAUX=IRRRVCJLJJOWLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433008
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433008
SCANS=6620
55.054226	88.294319
56.050934	368.66098
69.069054	109.47551
84.071335	51.54335
84.08091	17447.240234
123.093109	65.864113
159.040619	140.705276
167.116745	439.460754
182.162521	124.007584
195.112396	1258.416748
215.188919	75.441483
287.138672	337.12735
288.192932	82.441483
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433010
PEPMASS=231.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid_homoserine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(N[C@@H](CCO)C(=O)O)C1CCCCN1
INCHI=InChI=1S/C10H18N2O4/c13-6-4-8(10(15)16)12-9(14)7-3-1-2-5-11-7/h7-8,11,13H,1-6H2,(H,12,14)(H,15,16)/t7?,8-/m0/s1
INCHIAUX=KRZAZFQREPSTFA-MQWKRIRWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433010
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433010
SCANS=6622
25.132746	104.0
30.084959	25.0
32.681686	33.0
43.723511	28.0
44.014317	79.0
45.03476	201.0
48.408966	28.0
54.033882	555.0
54.038429	102.0
55.017918	410.0
55.052029	77.0
55.054459	1329.0
55.907455	112.0
56.008572	92.0
56.04937	638.720215
56.050362	537.5
57.032944	35.0
57.172367	29.0
58.028381	225.0
65.037498	155.0
67.056496	96.0
67.118721	27.0
69.991714	86.0
71.048943	62.0
72.04541	86.0
72.080421	320.0
72.083107	79.0
73.064629	809.0
76.041298	43.0
81.315216	24.0
81.924919	52.0
82.027657	97.0
82.065269	7578.317871
82.145653	38.0
83.049751	1180.255615
83.055824	100.0
83.066719	157.254593
83.470863	25.0
84.079536	42.0
84.082253	133.0
86.06044	711.0
86.099075	35.0
88.912079	30.0
97.053848	65.0
97.066483	94.0
100.072212	109.0
100.07737	5246.201172
100.082085	89.0
101.059807	82.0
104.073288	706.0
109.080063	81.0
110.060524	452.0
110.063904	1061.887939
110.096443	113.0
110.962608	58.0
111.046616	4309.831543
112.04303	70.0
112.052429	96.0
114.02034	46.0
114.080406	71.0
114.093079	574.237732
115.075371	447.99527
115.078552	1078.473267
123.0942	69.0
125.049759	122.0
125.065773	33.0
128.073685	111.0
130.050812	90.0
135.05867	79.0
137.107773	221.0
137.111862	119.0
138.093246	81.0
140.074356	220.0
143.120682	142.0
145.064514	96.0
158.046432	62.0
168.064682	432.0
181.097061	177.0
186.122604	116.0
186.127975	107.0
188.120087	48.0
194.910034	96.0
202.096664	56.0
213.122391	365.0
214.109192	318.0
217.152573	113.0
231.209106	80.0
232.129715	52.0
237.731308	25.0
252.884995	32.0
316.615326	29.0
376.518433	37.0
419.486511	28.0
495.200684	26.0
505.618317	33.0
595.21405	34.0
637.338501	26.0
654.409668	25.0
675.956665	32.0
720.578125	35.0
838.783264	32.0
869.32782	42.0
869.351074	25.0
1086.927612	30.0
1145.624146	25.0
1236.214355	29.0
1260.691162	26.0
1262.562622	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433011
PEPMASS=130.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-Pipecolinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1CCCCN1
INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
INCHIAUX=HXEACLLIILLPRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433011
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433011
SCANS=6623
27.023979	28.248352
28.02113	49.915314
29.014858	125.72966
30.034582	28.731056
31.990618	75.986069
37.007812	44.759789
38.003296	26.963881
39.023071	52.196568
39.024246	157.270157
41.039364	320.026581
42.034847	258.158417
43.005783	74.481186
43.983742	14.927321
44.013577	94.046356
44.049904	105.932083
46.065811	63.748863
53.039333	39.5112
54.03429	81.249039
55.054531	408.613434
55.935661	82.806145
56.013531	241.984116
56.039257	17.420906
56.049919	2741.789062
58.065147	258.186798
60.986828	69.053268
65.03801	52.052219
67.05397	257.692505
68.01815	29.241337
68.049522	187.327759
69.057388	276.924591
71.072823	49.396526
71.929817	198.582169
72.044266	74.815948
72.937164	234.935699
74.021561	25.049973
78.997734	16.232195
82.065475	184.3116
84.029404	16.120018
84.045532	161.521729
84.055634	14.751319
84.069077	19.179459
84.080818	18780.845703
84.088203	32.030678
84.110199	14.988622
85.077438	64.683258
86.096176	77.617134
86.098213	15.981448
87.102135	16.786415
88.111023	95.827492
89.941963	28.016394
112.078659	69.595917
129.103104	76.094414
129.105865	142.760086
130.08905	174.072586
130.089172	25.183544
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433012
PEPMASS=199.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4,4'-triethylenedipiperidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1(CCCC2=CC=NC=C2)=CC=NC=C1
INCHI=InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
INCHIAUX=OGNCVVRIKNGJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433012
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433012
SCANS=6624
30.651735	22.64888
43.054188	356.984589
44.978737	143.791931
46.994408	157.196198
59.030872	193.671509
69.069778	1577.216187
75.025749	473.718964
79.053246	107.909172
81.044083	52.108994
81.069153	67.05352
82.052727	78.138916
91.054787	27.73007
95.061203	657.637756
96.028633	40.158501
97.023567	107.178375
97.077721	489.6716
103.059105	63.257515
107.088142	104.058952
113.019371	98.438477
121.022957	77.801971
121.026245	335.337006
123.03894	1543.058716
124.040077	96.77961
125.054634	188.269897
128.063049	50.35902
137.050262	111.053894
137.055573	368.302826
138.060501	123.728485
138.063141	948.004272
139.033142	81.724228
141.049744	495.966522
151.070007	32.315292
153.048462	1100.143555
153.083893	269.511139
155.025497	195.764313
157.101944	48.610939
165.083359	107.60508
169.045334	53.80397
169.068756	22.761505
169.079163	2665.173584
170.072571	49.631378
181.114731	11218.260742
198.184402	63.66357
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433014
PEPMASS=132.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-metylindole [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC1=CNC2=C1C=CC=C2
INCHI=InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3
INCHIAUX=ZFRKQXVRDFCRJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433014
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433014
SCANS=6626
39.022755	474.745209
50.015644	171.020035
51.022614	1316.820312
62.015957	94.695602
62.981525	52.45351
63.022884	1008.895447
65.038185	344.862854
75.021507	97.717903
77.038467	3502.874512
77.042809	56.693527
78.045486	68.215561
79.054054	1958.402832
89.038353	13647.029297
90.041031	398.991241
90.046127	16250.742188
90.060921	50.536018
103.057625	1679.122314
104.051041	193.653824
105.071815	925.119202
106.040817	84.271858
116.051865	741.411743
117.060089	22390.779297
130.066986	180.383026
132.082809	6724.882324
132.087585	378.173248
958.171692	19.107313
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433015
PEPMASS=234.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1ccc(CC)cc1
INCHI=InChI=1S/C15H23NO/c1-3-5-6-7-12-16-15(17)14-10-8-13(4-2)9-11-14/h8-11H,3-7,12H2,1-2H3,(H,16,17)
INCHIAUX=WDRVMBQLNOUKQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433015
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433015
SCANS=6627
37.196518	55.306076
39.023296	180.196091
41.038719	973.930298
43.053921	836.630249
44.012871	3503.460938
49.006584	124.667145
51.022484	293.968689
53.038437	248.340271
72.043297	212.132233
77.038292	13389.426758
79.043022	140.33429
79.053909	70795.53125
79.062897	82.054993
80.047752	43.589909
80.496552	26.041607
86.059998	1577.91272
89.037766	613.346252
89.043533	98.124817
90.045845	1447.551147
94.041985	105.264473
95.048424	237.890015
95.086746	65.465088
100.113411	131.93161
103.055595	5483.942383
104.050873	123.096603
105.072113	17234.806641
107.087822	25725.208984
117.059814	8293.34375
118.043007	156.467941
119.090836	94.276413
121.102547	108.92276
123.082275	710.638855
132.082855	37462.15625
132.184143	36.722141
132.908432	40.70134
132.986511	31.979197
133.044739	129.167862
133.052902	98.171066
133.059357	107.791969
133.06691	87878.25
133.167114	31.659733
133.178146	60.09063
133.38562	74.264473
133.389999	29.979197
146.097183	242.254578
147.081451	1254.304932
147.099075	101.208031
150.062668	46.812771
150.0923	70247.648438
158.097321	61.132236
174.126251	249.320908
175.110397	292.503296
192.036957	37.576519
192.120956	119.047577
192.137146	56622.6875
217.152908	173.539444
217.159836	104.964363
234.185318	12384.768555
234.204559	85.185783
235.168427	65.826157
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433016
PEPMASS=178.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N(C)C)cc1
INCHI=InChI=1S/C11H15NO/c1-4-9-5-7-10(8-6-9)11(13)12(2)3/h5-8H,4H2,1-3H3
INCHIAUX=CXAPQNRCIDEHAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433016
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433016
SCANS=6628
31.988771	108.069054
39.022564	223.281372
41.038582	157.153305
42.033867	377.391937
44.012459	880.969299
44.049393	1506.966919
50.014488	580.550598
51.022652	4291.045898
53.038063	1765.410645
55.017704	193.327744
56.012783	3425.854492
63.022411	224.143265
65.002686	79.515587
65.037971	1378.276489
72.044037	95728.484375
72.05423	58.14996
72.31472	37.043804
72.641479	35.590569
72.664024	35.33445
72.94178	36.484413
72.972496	24.828136
73.041458	196.149963
77.020721	96.603195
77.024185	59.118786
77.038284	66558.578125
78.053841	69.524864
79.016144	37.440609
79.026283	31.193764
79.033363	117.299919
79.039825	78.481064
79.044899	73.681526
79.053864	62530.167969
79.061996	65.690804
79.25386	31.0
80.060226	127.40023
81.033089	272.940216
81.07029	236.275452
89.038651	955.773315
90.046318	3069.095459
90.05307	63.193764
91.055008	321.945496
94.041229	209.107559
95.048203	194.879623
100.955879	77.915741
102.047508	586.4776
103.056168	37402.273438
105.014008	39.246845
105.046455	485.552704
105.072083	60415.554688
105.083519	101.996651
106.05024	82.568665
107.051147	174.3311
109.065369	95.528214
116.049858	113.809586
118.043007	535.861206
118.923927	81.250191
119.048126	92.54084
123.08242	822.992126
132.079834	96.20639
132.083725	181.11879
132.957764	46.162586
133.025299	65.290649
133.040924	25.903118
133.045486	48.550117
133.052597	289.676941
133.058136	199.752838
133.066711	166943.375
133.08017	6391.666992
133.163223	29.215666
133.371933	549.411255
133.386536	558.804993
133.640686	29.753157
134.010056	32.806236
134.234833	30.656275
134.382141	34.581295
150.092468	80.215668
163.096954	102.171021
178.110565	120.643646
178.121765	10531.579102
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433017
PEPMASS=322.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C18H18F3NO/c1-3-13-4-8-15(9-5-13)17(23)22(2)12-14-6-10-16(11-7-14)18(19,20)21/h4-11H,3,12H2,1-2H3
INCHIAUX=LFLPXDZDLPOMIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433017
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433017
SCANS=6629
58.027752	186.533371
77.038353	2446.973145
79.022789	40.491585
79.053574	4491.22998
81.069405	111.170639
83.029037	965.471252
89.036919	403.215668
91.054604	289.745239
94.040871	107.529305
95.030579	199.195587
98.017227	200.329651
103.056328	4007.689697
105.072067	12674.09668
105.083618	163.462372
107.0868	457.820129
108.07679	77.483459
109.047089	24640.328125
109.104103	350.049652
116.051453	1406.544312
119.032227	1359.701538
119.088104	531.737183
121.103935	184.958786
127.037209	869.378906
131.075165	3938.8125
131.086899	131.408585
133.026627	164.804413
133.057983	40.86245
133.066635	86676.757812
133.079559	918.124695
133.598465	31.233315
134.032425	56.554264
139.036728	2969.488525
145.103989	100.162506
146.097427	19681.951172
147.034729	401.327271
147.08017	211.429474
147.115219	293.468506
148.033051	62.670921
148.120712	94.304596
149.133896	288.04715
158.736359	58.512478
158.807922	71.925125
158.890335	33.329079
158.976364	45.378994
159.003723	27.674986
159.026123	201.962845
159.041656	165924.375
159.057053	237.752777
159.115158	103.179337
162.090561	641.318481
176.104782	216.111526
187.146255	86.583282
216.073837	152.800339
222.104645	84.587349
242.056625	155.440033
243.099701	48.279163
245.11525	452.44519
257.228088	97.87928
262.061249	473.410461
263.058014	54.512478
266.102081	52.745792
271.09436	2693.582031
273.115051	56.024956
282.131226	2051.645996
285.222626	73.183403
291.105103	467.225616
302.13858	1343.539673
303.229736	82.491585
304.131317	72.562393
321.243866	121.466629
322.127289	158.737671
322.146149	60076.503906
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433018
PEPMASS=218.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-pyrrolidone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N2CCCC2=O)cc1
INCHI=InChI=1S/C13H15NO2/c1-2-10-5-7-11(8-6-10)13(16)14-9-3-4-12(14)15/h5-8H,2-4,9H2,1H3
INCHIAUX=PYQZGTIUMGNUOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433018
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433018
SCANS=6630
28.282314	31.0
41.113838	21.0
62.079693	21.0
81.421341	21.0
85.264671	23.0
91.360619	21.0
96.447762	24.0
132.279053	25.0
137.800278	21.0
148.113159	120.0
160.526016	27.0
188.78302	26.0
190.024109	20.0
259.095154	34.0
277.866669	21.0
279.51886	22.0
280.159302	22.0
316.552612	23.0
344.338531	30.0
347.060944	26.0
382.720276	32.0
463.129517	47.0
508.513641	36.0
519.051575	23.0
533.749817	33.0
538.42157	37.0
551.15918	22.0
551.207825	21.0
571.366577	22.0
622.771545	29.0
637.30426	23.0
731.971252	25.0
744.980286	41.0
766.234802	27.0
873.546936	24.0
957.85675	26.0
965.754333	21.0
1018.825256	23.0
1037.697388	22.0
1062.228027	33.0
1128.210815	27.0
1150.16272	25.0
1159.174805	39.0
1176.315918	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433019
PEPMASS=252.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N2CCc3ccccc32)cc1
INCHI=InChI=1S/C17H17NO/c1-2-13-7-9-15(10-8-13)17(19)18-12-11-14-5-3-4-6-16(14)18/h3-10H,2,11-12H2,1H3
INCHIAUX=IETYETRMEVKTSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433019
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433019
SCANS=6631
51.023342	356.0
52.891403	26.0
53.501667	25.0
65.038483	158.0
66.873772	93.0
70.327103	31.0
72.769897	26.0
75.023468	94.0
76.062851	24.0
76.805573	76.0
77.03801	2434.77124
77.0439	183.0
77.045876	104.0
77.778854	21.0
79.054291	5434.713867
79.090485	58.0
79.119438	33.0
79.317032	37.0
81.070045	158.0
89.039192	95.0
90.04837	125.0
91.05349	196.631119
91.056793	132.368881
91.101395	20.0
101.039551	102.0
103.05674	3968.254883
103.076134	100.0
103.32373	39.0
103.721313	52.0
104.15892	21.0
104.889305	37.0
105.072044	8787.416016
105.084442	47.0
105.840378	38.0
109.038475	69.0
118.069069	200.389374
120.656464	35.0
123.082054	104.0
128.049408	408.0
128.052414	241.170822
128.055511	98.829178
128.060287	99.0
128.063934	148.0
131.258652	29.0
132.968719	39.0
133.014236	75.0
133.033478	152.0
133.039276	75.0
133.066559	36285.121094
133.072693	218.0
133.074478	251.255829
133.078156	502.744171
133.087067	92.0
133.158783	27.0
133.253296	32.0
133.58606	37.0
133.761719	25.0
133.89183	26.0
133.9729	25.0
134.460968	29.0
135.728088	30.0
137.097015	145.0
138.07605	37.0
144.891388	23.0
146.059708	846.260437
148.563766	31.0
152.178635	24.0
155.332428	21.0
215.180664	67.0
232.561432	25.0
236.158051	100.0
251.161377	77.0
252.128723	77.0
252.138885	2708.678223
252.210205	41.0
252.241547	43.0
263.396515	25.0
305.508209	21.0
334.551453	25.0
355.898987	28.0
404.292114	31.0
428.84024	20.0
437.25177	23.0
463.970734	21.0
468.469971	33.0
469.983093	21.0
531.779846	28.0
603.672119	29.0
611.281555	22.0
644.573364	24.0
652.253967	24.0
671.630127	20.0
681.667847	27.0
684.501892	21.0
784.515869	28.0
796.004517	35.0
822.305664	21.0
994.231445	25.0
1000.697388	23.0
1002.692749	25.0
1019.489868	23.0
1041.944824	22.0
1056.399536	25.0
1122.86499	30.0
1143.974121	23.0
1189.587769	23.0
1216.530273	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433020
PEPMASS=284.204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
INCHI=InChI=1S/C19H25NO/c1-2-13-3-5-17(6-4-13)18(21)20-19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,14-16H,2,7-12H2,1H3,(H,20,21)
INCHIAUX=MASWUZXHPZQGDC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433020
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433020
SCANS=6632
51.02277	224.853378
55.052773	119.807602
65.038589	100.196716
67.053909	2520.946533
69.068558	780.65155
77.038483	3592.250732
77.047501	154.694443
79.053764	11983.435547
79.060364	57.209244
81.069702	4312.069336
91.0541	3531.533691
93.070122	20806.388672
94.079216	174.916214
94.084717	68.380692
105.071617	567.259338
107.066788	58.309654
107.087715	14652.539062
119.087967	88.589935
132.082764	303.983154
133.102768	772.072327
135.035049	99.5271
135.054962	63.522999
135.074829	54.652775
135.08403	44.631828
135.093948	86.711296
135.103485	202.556244
135.107346	260.865906
135.110733	337.949463
135.11853	193609.53125
135.132828	2838.063477
135.417892	31.255236
135.425552	483.773468
135.441544	531.342468
135.68364	41.188297
284.187195	96.045998
284.203674	29488.775391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433021
PEPMASS=206.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCC(C)C)cc1
INCHI=InChI=1S/C13H19NO/c1-4-11-5-7-12(8-6-11)13(15)14-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,14,15)
INCHIAUX=VDVVFHCSHUDDPA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433021
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433021
SCANS=6633
38.015129	118.677452
39.023453	141.113754
41.037872	504.376282
41.039726	144.303162
44.0126	709.42572
50.015247	76.677231
51.021759	175.860809
53.037914	93.086403
55.054413	63.904808
57.069038	425.47757
65.038528	81.761559
66.031639	19.610769
67.054947	18.765448
72.042816	19.571157
77.038361	5624.000488
77.04351	48.43224
79.053864	21243.732422
79.058655	46.96524
79.065674	68.83976
80.057549	136.281097
81.069344	18.472748
90.045547	259.739044
93.069702	58.187717
100.076736	93.801476
102.047554	56.890396
103.055779	2372.886719
103.063469	40.009968
104.064491	58.961742
105.066727	34.667618
105.071884	4470.096191
107.052101	11.746789
107.087822	6022.217285
114.919449	36.096973
117.060463	312.953705
117.063599	47.448158
118.04525	33.794899
119.087685	48.963165
120.083168	44.338223
121.089371	46.990376
123.082336	118.968658
132.08168	642.427246
132.092209	43.528446
132.099808	28.98818
133.066666	20669.660156
133.075623	98.763344
133.083069	72.99865
133.088898	40.075935
133.103119	12.093114
134.064117	19.954372
134.077118	34.144615
135.081741	10.694838
144.930084	18.419201
148.086868	17.066982
149.130692	41.395103
150.092087	10965.525391
165.113403	21.347839
189.162628	22.720364
205.990158	13.782221
206.11116	11.017371
206.144119	76.378372
206.152786	5166.503906
206.186996	72.304703
207.16246	81.552658
207.189972	15.239162
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433022
PEPMASS=220.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCC(C)C)cc1
INCHI=InChI=1S/C14H21NO/c1-4-12-5-7-13(8-6-12)14(16)15-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,15,16)
INCHIAUX=QAZGDYKGXKTLJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433022
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433022
SCANS=6635
24.365219	88.0
27.994446	98.0
29.038723	77.0
34.681622	72.0
36.131721	62.0
39.023193	186.0
40.997509	93.0
41.038383	413.662781
41.044273	72.0
42.045277	98.0
42.051037	87.0
43.054409	594.0
43.057049	88.0
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44.012749	5485.231445
51.022591	701.857666
53.0149	94.0
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57.033882	98.0
61.817978	90.0
63.02158	72.0
64.039238	116.0
65.037331	91.0
66.040459	115.0
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72.044151	11432.000977
72.0541	149.0
73.040329	115.0
74.360886	110.0
76.607681	79.0
77.038078	15789.963867
78.044327	433.811035
78.273903	69.0
79.053925	31157.332031
81.06855	198.0
85.997849	71.0
86.096481	247.0
86.113182	84.0
86.822403	91.0
89.038017	571.0
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90.046112	1124.061646
91.054733	167.0
93.033127	94.0
94.037201	75.0
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103.056168	14635.080078
103.068123	97.0
105.035469	197.0
105.039406	70.0
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105.064209	86.0
105.071724	25570.316406
107.051834	67.0
107.087868	4150.0
108.060829	81.0
108.094681	85.0
109.067329	86.0
109.910843	92.0
114.091705	83.0
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115.097221	100.0
117.059776	6833.595215
117.072029	145.0
118.042381	256.0
118.046928	94.0
118.058716	83.0
118.17131	82.0
119.04921	133.0
119.08474	119.0
123.083611	1056.931396
126.100594	60.0
127.65979	75.0
129.073822	64.0
131.072205	65.0
132.06015	84.0
132.077652	378.198059
132.082779	22044.847656
132.49588	67.0
133.008224	75.0
133.030167	97.0
133.053558	309.6875
133.056046	225.3125
133.066727	150590.109375
133.371872	293.0
133.385376	435.853668
133.8302	68.0
134.03392	63.0
134.040283	79.0
134.29512	78.0
136.083496	111.0
150.093964	211.0
153.144089	64.0
160.112305	4224.845215
161.111237	126.0
162.093597	111.0
174.981659	67.0
178.102936	98.0
178.121643	55971.0
178.142441	94.0
179.115616	115.0
179.131073	121.197815
179.759247	61.0
219.125381	111.0
220.16803	12152.619141
220.184128	105.0
221.164932	230.818176
1016.433167	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433023
PEPMASS=238.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCCCSC)cc1
INCHI=InChI=1S/C13H19NOS/c1-3-11-5-7-12(8-6-11)13(15)14-9-4-10-16-2/h5-8H,3-4,9-10H2,1-2H3,(H,14,15)
INCHIAUX=OLAMLPGXVFOJMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433023
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433023
SCANS=6636
45.720455	33.0
46.136379	33.0
51.354191	38.0
53.03933	73.0
55.056545	81.0
60.342819	25.0
61.009174	65.0
66.040459	76.0
66.046875	93.0
67.053825	60.0
72.082176	62.0
76.996796	33.0
77.038025	6746.0
78.046227	50.0
78.170059	54.0
79.053795	10956.0
79.426033	42.0
80.038361	62.0
80.06308	94.0
80.155807	33.0
81.03096	99.0
81.068268	83.0
83.085762	69.0
84.957909	107.0
89.040512	170.0
90.048485	102.0
91.053734	210.0
92.059998	100.0
94.041023	58.0
95.013931	86.0
103.003014	32.0
103.055565	8423.571289
103.059616	186.428543
103.065117	64.0
103.068123	60.0
104.055939	152.0
104.080383	67.0
105.053085	32.0
105.065216	79.0
105.071983	12860.988281
105.083084	134.0
105.238243	54.0
105.804855	33.0
107.109016	28.0
108.059799	97.0
109.029205	77.0
109.068359	90.0
112.085533	83.0
115.056496	149.0
117.852974	27.0
118.045853	71.0
118.075874	65.0
121.09687	71.0
123.080208	125.0
123.082489	187.0
125.94442	71.0
132.049942	95.0
132.08963	153.0
132.624237	52.0
132.927765	26.0
132.933456	30.0
132.941422	114.0
132.957352	33.0
133.031296	29.0
133.044495	182.0
133.054062	44.0
133.066483	52875.449219
133.078995	807.75531
133.124634	33.0
133.255569	33.0
133.305695	31.0
133.735474	34.0
133.787964	43.0
133.995743	38.0
134.51474	35.0
134.535324	35.0
134.717346	48.0
135.509781	39.0
136.246964	29.0
138.103882	47.0
156.079697	39.0
160.01767	58.0
160.117523	78.0
166.073212	88.0
178.508713	50.0
190.111176	79.0
190.120987	1501.428223
190.132935	71.0
192.09845	52.0
195.099472	74.0
197.933533	39.0
198.039047	60.0
201.123734	73.0
211.092575	79.0
222.974792	55.0
238.121231	68.0
239.049408	60.0
298.527435	29.0
313.472137	25.0
335.76712	27.0
372.035156	40.0
399.49176	28.0
559.126099	27.0
749.803162	36.0
752.104065	24.0
853.993103	25.0
910.919739	25.0
1258.806519	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433025
PEPMASS=376.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
INCHI=InChI=1S/C18H15F6NO/c1-2-11-3-5-13(6-4-11)16(26)25-10-12-7-14(17(19,20)21)9-15(8-12)18(22,23)24/h3-9H,2,10H2,1H3,(H,25,26)
INCHIAUX=YDZIVOXGBDEZNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433025
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433025
SCANS=6639
30.945969	35.0
54.16988	23.0
64.802666	22.0
77.028831	67.0
77.040092	165.0
79.054756	984.0
87.044121	97.0
91.930321	23.0
93.035034	94.0
103.055588	497.039612
105.071602	592.0
105.074219	285.0
107.086021	86.312622
107.088913	700.687378
109.102371	67.0
110.228645	98.0
117.056351	52.0
119.087967	84.0
121.066475	89.0
121.103386	63.0
131.051559	236.0
132.084015	591.7854
132.088394	103.91774
132.091888	66.0
133.009689	94.0
133.066742	8018.350586
133.07341	84.0
133.077072	103.253624
138.030838	49.0
156.489182	32.0
158.035263	82.0
161.357101	37.0
163.016891	71.0
175.369492	33.0
177.032043	394.0
177.132538	43.0
183.658707	23.0
187.014221	366.818176
197.133392	50.0
199.148621	52.0
207.022232	347.0
209.034698	225.0
209.09697	227.0
223.035202	83.0
223.063202	107.0
226.167191	65.0
226.961777	73.0
226.998947	97.0
227.004898	73.0
227.013809	71.0
227.028351	14978.106445
227.792023	28.0
228.027771	340.134644
229.194046	68.0
232.056107	23.0
243.894638	26.0
247.071655	49.0
251.044113	115.0
251.053482	65.0
259.066589	80.0
260.087219	71.0
265.067841	153.0
273.092682	73.0
287.162323	43.0
308.079895	84.0
313.104492	698.0
313.115021	114.0
313.18222	64.0
316.097717	343.324493
321.152893	37.0
329.128754	75.0
329.268402	56.0
330.252075	61.0
333.107422	85.0
336.103485	56.0
336.506989	47.0
356.112823	1953.915649
357.122467	84.0
366.740784	31.0
375.896912	45.0
375.994476	27.0
376.095184	87.102562
376.11853	14334.154297
376.143219	124.0
376.203033	42.0
376.252777	127.0
376.853973	56.0
377.214142	71.0
377.321442	25.0
377.424957	85.0
377.76239	46.0
378.927277	31.0
380.026642	36.0
385.582275	23.0
486.331665	34.0
493.452911	23.0
542.327637	27.0
567.951843	29.0
655.061646	28.0
663.513184	26.0
739.652405	25.0
776.70343	33.0
814.537354	28.0
900.621033	30.0
936.63385	32.0
985.815247	27.0
1221.25293	23.0
1251.738281	34.0
1265.919189	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433026
PEPMASS=308.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1
INCHI=InChI=1S/C17H16F3NO/c1-2-12-3-7-14(8-4-12)16(22)21-11-13-5-9-15(10-6-13)17(18,19)20/h3-10H,2,11H2,1H3,(H,21,22)
INCHIAUX=BCEXYIRITDUTMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433026
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433026
SCANS=6640
74.068474	197.130096
79.054047	402.643646
83.029388	133.372925
89.036514	90.807106
95.087051	85.795006
99.023933	126.099091
103.056107	265.594513
105.071854	647.758972
109.046989	4923.094727
117.060448	168.576385
119.030373	137.379745
119.086761	55.826019
129.105423	159.31694
132.082947	1319.876831
133.066544	5197.865723
133.076324	75.037064
139.0383	402.337616
147.035461	197.956116
159.041794	26772.982422
159.057983	108.937202
159.646515	39.416035
289.127228	61.347961
307.220703	51.975037
308.129608	4298.827148
308.95166	27.732981
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433027
PEPMASS=258.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2ccc(F)cc2)cc1
INCHI=InChI=1S/C16H16FNO/c1-2-12-3-7-14(8-4-12)16(19)18-11-13-5-9-15(17)10-6-13/h3-10H,2,11H2,1H3,(H,18,19)
INCHIAUX=WCRVGJMDTZONFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433027
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433027
SCANS=6641
40.726299	67.0
49.890511	71.0
55.626873	65.0
57.013298	524.0
59.029427	46.0
63.023129	335.0
71.051323	59.0
77.037971	536.087402
78.377815	39.0
78.920341	34.0
79.034332	86.0
79.047493	42.0
79.054459	1419.713379
79.345154	69.0
81.012703	128.0
81.070045	203.0
82.073471	50.0
82.9608	36.0
83.017426	78.0
83.028915	20522.132812
83.036308	44.0
83.141541	46.0
83.161331	35.0
83.567635	39.0
84.033508	362.559326
84.036095	95.361206
85.075272	84.0
86.096161	183.72728
87.024788	68.0
89.038414	1334.041992
89.041603	96.957985
90.046616	72.0
95.030289	85.0
95.08609	88.0
100.028374	85.0
102.049828	53.0
103.051094	69.0
103.055489	805.0
103.065117	71.0
104.057236	68.0
105.071182	1436.776367
106.072975	72.0
107.031189	206.0
107.052856	109.0
108.236298	69.0
108.552704	48.0
108.909721	61.0
108.954712	122.0
108.991989	160.0
109.003448	64.0
109.030235	184.0
109.03463	288.761169
109.035965	240.343002
109.039436	172.895844
109.04718	226309.0
109.059845	2104.0
109.146423	65.0
109.173492	57.0
109.202362	48.0
109.269173	125.0
109.323265	451.195435
109.336433	497.801483
109.375656	38.0
109.642052	39.0
109.67202	48.0
109.832245	50.0
110.029839	64.0
110.040192	35.0
110.057785	148.0
110.149673	55.0
110.623688	33.0
110.660019	58.0
112.42215	34.0
113.609528	44.0
117.059547	64.0
118.074799	97.0
121.293465	33.0
123.064545	111.0
123.083153	75.0
126.283463	35.0
131.05188	68.0
132.082886	476.0
132.087357	98.0
133.066483	18001.226562
133.075684	74.0
133.080612	197.0
133.306824	79.0
133.563248	50.0
134.068253	323.904541
141.996445	101.0
165.069031	57.0
193.048676	75.0
195.114624	67.0
197.077988	35.0
221.191147	58.0
224.125519	33.0
238.127319	55.0
240.043625	51.0
258.130463	1093.600586
259.131714	71.0
430.990265	39.0
601.431763	39.0
684.907227	44.0
769.584106	39.0
1120.720337	43.0
1123.400635	34.0
1159.040405	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433028
PEPMASS=300.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1
INCHI=InChI=1S/C18H21NO3/c1-4-13-5-8-15(9-6-13)18(20)19-12-14-7-10-16(21-2)17(11-14)22-3/h5-11H,4,12H2,1-3H3,(H,19,20)
INCHIAUX=VLYSGGYDCDOODM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433028
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433028
SCANS=6642
52.030224	147.688309
65.038757	767.195435
77.038269	9035.413086
77.586456	36.701824
79.048676	120.69709
79.053665	1367.305054
81.032471	101.866798
81.069237	218.317108
91.054214	28457.574219
91.065315	84.678833
93.070206	1117.106567
95.086746	212.331345
103.055878	2367.952881
103.062302	116.20208
105.034264	303.945221
105.072121	3949.457031
106.043137	3838.036377
108.059555	470.81546
108.0811	88.481407
109.104721	83.935768
119.05291	835.176025
119.060226	60.449627
120.864891	67.568626
121.054054	125.367142
121.067139	91031.109375
123.082756	1183.205322
128.109451	157.105484
133.06662	38839.296875
133.074951	150.46788
133.079041	285.473297
134.06514	130.455826
136.052917	252.266403
139.076797	657.283325
149.071014	908.038818
150.944321	30.660582
150.953171	27.128466
150.970535	108.032455
150.984253	29.018255
150.993073	177.949966
151.06221	784.385376
151.076157	207527.59375
151.091019	5232.46875
151.173615	84.261665
151.4021	627.050476
151.416641	772.906616
153.19545	35.128464
284.13382	157.757278
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433029
PEPMASS=270.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2ccc(OC)cc2)cc1
INCHI=InChI=1S/C17H19NO2/c1-3-13-4-8-15(9-5-13)17(19)18-12-14-6-10-16(20-2)11-7-14/h4-11H,3,12H2,1-2H3,(H,18,19)
INCHIAUX=BIFOGGKZZYWFLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433029
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433029
SCANS=6644
22.767059	39.0
50.013245	113.0
51.023106	185.0
51.02663	55.0
53.038097	162.0
53.11409	42.0
54.020386	111.0
55.016842	131.0
55.052151	52.0
65.038414	924.0
67.053017	62.0
67.987831	42.0
70.193123	60.0
71.351883	53.0
76.058548	61.0
76.285896	74.0
77.0271	62.0
77.038231	11946.0
77.048752	81.0
77.053085	47.0
77.51889	61.0
78.040131	67.0
78.054077	74.0
79.018326	197.0
79.053749	1346.123169
80.026001	87.0
80.500694	73.0
81.033913	142.0
81.069473	135.0
86.059166	90.0
86.095787	69.0
89.039192	94.0
91.054276	11594.535156
91.062775	93.0
91.065598	74.0
91.987099	73.0
92.059853	139.519943
93.032532	184.0
93.070129	313.881226
93.07283	199.0
94.075478	75.0
95.082245	87.0
97.065125	87.0
102.047829	69.0
103.055984	1461.657349
103.074127	98.0
105.036736	122.0
105.042969	57.0
105.046173	201.0
105.072388	3153.27124
106.043182	1965.838745
106.076622	96.789772
107.043671	59.0
107.086548	84.0
112.674416	101.0
114.095924	88.0
115.415001	75.0
115.695007	40.0
119.050957	142.0
119.411194	107.0
119.673332	103.0
119.954124	73.0
120.915619	85.0
121.013229	99.287842
121.017418	84.712158
121.040421	58.0
121.044495	172.0
121.05336	538.0
121.059685	179.745453
121.067261	177343.375
121.080505	1953.407593
121.159958	133.0
121.221764	60.0
121.286949	52.0
121.33802	46.0
121.358383	299.0
121.371651	461.673065
121.757225	78.0
121.886398	44.0
121.917984	40.0
123.082054	101.0
124.259346	49.0
127.076332	71.0
127.348961	42.0
132.980103	44.0
133.066528	21469.978516
133.075378	224.0
133.07872	128.0
133.100723	63.0
134.088257	90.0
134.204819	46.0
135.118439	89.0
139.077179	50.0
143.085999	69.0
144.13826	69.0
159.020798	47.0
179.105057	88.0
184.072113	40.0
184.097549	65.0
185.13382	80.0
221.107513	65.0
224.174973	210.0
225.145935	56.0
225.162216	94.0
235.170425	88.0
240.138412	65.0
270.238403	60.0
271.206055	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433030
PEPMASS=240.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)NCc2ccccc2)cc1
INCHI=InChI=1S/C16H17NO/c1-2-13-8-10-15(11-9-13)16(18)17-12-14-6-4-3-5-7-14/h3-11H,2,12H2,1H3,(H,17,18)
INCHIAUX=VTAXGGINXFUGDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433030
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433030
SCANS=6646
37.006802	72.948914
38.016064	46.58979
39.02269	142.354797
41.038765	57.779121
51.023201	63.489799
62.015984	85.03611
63.02195	254.624374
65.038132	6315.855957
65.048035	29.063927
75.022987	51.070164
77.038628	835.308167
79.053482	975.986633
79.057472	27.653452
81.06958	49.592945
89.038155	93.223312
90.957321	20.745586
90.963913	28.568617
90.973785	31.520765
90.98745	25.71557
90.996361	33.015789
91.002235	16.204685
91.011703	19.627285
91.016647	57.138081
91.028732	67.870583
91.038658	52.882286
91.042549	282.429932
91.047325	179.937363
91.054169	155646.90625
91.065773	1002.445984
91.155807	20.256052
91.183334	23.125086
91.226715	36.697407
91.306641	219.901657
91.319168	134.485062
91.549835	15.315871
91.60434	20.727922
91.679848	22.775879
91.887161	19.917704
92.003654	50.731243
92.062607	52.550152
95.083969	89.892677
103.056198	839.144165
105.034409	31.180925
105.071831	1463.963379
106.072479	33.63306
109.067039	50.812981
109.104401	38.492237
112.088692	44.257706
117.059174	294.780273
117.071297	62.846298
118.061462	53.476128
119.088898	76.827522
132.082581	1322.928833
133.058609	55.392097
133.066757	12576.269531
133.076691	139.727722
134.063339	39.020679
134.075974	34.950329
240.13884	2248.099854
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433031
PEPMASS=252.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_homoserine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)N[C@@H](CCO)C(=O)O)cc1
INCHI=InChI=1S/C13H17NO4/c1-2-9-3-5-10(6-4-9)12(16)14-11(7-8-15)13(17)18/h3-6,11,15H,2,7-8H2,1H3,(H,14,16)(H,17,18)/t11-/m0/s1
INCHIAUX=BVPYZYLFWGOMAF-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433031
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433031
SCANS=6648
21.722843	31.0
27.755333	82.0
28.649235	25.0
31.159853	21.0
33.653305	21.0
33.680782	23.0
36.309273	24.0
39.512642	30.0
42.114403	23.0
42.596657	23.0
53.473522	30.0
53.900066	24.0
64.905167	31.0
68.677032	57.0
71.071281	65.0
71.073776	79.0
71.952393	49.0
72.080368	353.041382
72.31189	39.0
78.49054	27.0
79.051994	316.0
84.960548	229.0
86.095596	238.0
86.098526	62.0
86.987053	31.0
91.663666	35.0
98.359558	26.0
102.839836	23.0
103.561584	26.0
105.033867	85.0
105.073311	77.0
110.228645	22.0
112.089706	67.0
117.000839	90.0
117.071289	131.0
118.545921	31.0
122.097801	99.0
125.127502	23.0
126.351097	27.0
129.00174	167.0
130.650101	33.0
133.063354	323.0
134.224243	27.0
143.017548	58.0
144.425034	29.0
145.034241	1008.881165
147.07637	60.0
147.081146	95.0
147.984085	790.618286
151.052505	78.0
176.008972	63.0
176.025986	35.0
183.114914	71.0
189.021362	2675.600342
193.045929	109.0
193.132309	99.0
194.023239	117.0
207.03096	508.007294
207.41301	27.0
209.091766	41.0
211.049561	29.0
211.101166	42.0
213.048172	77.0
219.116608	27.0
221.169128	71.0
224.846954	23.0
225.040817	81.0
235.076599	98.0
235.150742	52.0
236.068573	44.0
252.216461	117.0
253.198395	104.0
254.171234	48.0
256.1604	21.0
258.403137	23.0
314.496704	23.0
326.943146	23.0
371.947601	37.0
372.398712	38.0
377.877441	23.0
380.919617	27.0
381.195007	29.0
443.514801	21.0
466.522308	21.0
532.9021	25.0
565.210999	26.0
593.790283	26.0
618.825745	25.0
630.68335	25.0
659.105835	21.0
665.48938	29.0
719.447205	29.0
874.503662	21.0
890.350525	28.0
913.273743	22.0
915.194946	32.0
978.780151	23.0
1206.900024	42.0
1222.470337	21.0
1266.29126	21.0
1290.494629	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433032
PEPMASS=268.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1
INCHI=InChI=1S/C18H21NO/c1-5-15-6-8-16(9-7-15)18(20)19-17-13(3)10-12(2)11-14(17)4/h6-11H,5H2,1-4H3,(H,19,20)
INCHIAUX=UCCUAUKMNDPYPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433032
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433032
SCANS=6649
26.104725	121.0
35.797398	62.0
39.022953	91.0
41.038586	174.0
43.055107	73.0
51.021278	158.0
53.508884	56.0
65.037193	75.0
66.040459	115.0
66.046875	97.0
67.048981	111.0
67.053017	79.0
77.025368	44.0
77.038162	7237.236328
78.971191	71.0
79.011528	63.0
79.05394	11373.37793
79.062401	65.0
79.116806	62.0
80.051598	82.0
81.031845	62.0
81.034515	128.0
81.070045	109.0
82.038612	81.0
85.065262	65.0
89.038261	182.0
89.041054	84.0
90.044739	186.0
91.053886	477.0
92.049843	2167.865234
93.070259	279.0
94.042503	136.0
94.063995	90.0
95.051086	350.785706
95.250717	77.0
97.515793	79.0
98.983574	234.393265
99.993828	62.0
102.998009	46.0
103.050087	86.0
103.055946	9191.486328
103.059723	159.513535
103.105186	67.0
105.072067	20126.759766
105.083427	45.0
105.156265	54.0
106.065865	141.0
106.763107	58.0
107.088539	2597.447998
107.092316	139.416397
117.059555	77.0
117.070404	143.0
118.068008	181.0
119.074181	396.0
119.087921	616.749512
120.03627	86.0
120.040588	69.0
120.046936	6738.12207
120.07843	77.0
121.043678	62.0
123.084038	477.422363
124.084541	63.0
127.871674	58.0
130.656876	75.0
132.077148	71.0
132.081085	425.0
132.087357	79.0
132.782211	49.0
132.841339	104.0
132.857254	92.0
132.943695	42.0
132.964172	50.0
132.969788	139.0
133.01651	62.0
133.023346	188.0
133.052612	352.0
133.056641	158.0
133.066635	131552.53125
133.074738	235.040939
133.079941	2031.959106
133.176727	77.0
133.31366	46.0
133.371872	237.0
133.384766	269.0
133.435577	67.0
134.040894	75.0
134.098267	4952.581543
135.124176	75.0
137.094711	70.0
137.098175	89.0
138.052872	69.0
138.468185	53.0
140.672241	44.0
144.080215	79.0
147.089142	171.0
158.107666	76.0
159.156433	70.0
162.09137	2925.406738
198.100143	48.0
208.105621	88.0
208.114166	135.0
225.443634	48.0
225.855682	56.0
226.024765	43.0
226.095978	94.0
226.109329	150.0
226.121826	62774.0
227.061386	79.0
233.445557	43.0
250.158401	188.741226
250.164215	101.258781
268.172028	16885.0
1255.39917	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433033
PEPMASS=310.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-amino-2,6-dichlorophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1
INCHI=InChI=1S/C15H13Cl2NO2/c1-2-9-3-5-10(6-4-9)15(20)18-11-7-12(16)14(19)13(17)8-11/h3-8,19H,2H2,1H3,(H,18,20)
INCHIAUX=HDBBILYTFVVENU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433033
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433033
SCANS=6650
24.086943	21.0
26.539568	23.0
41.038586	78.0
41.692219	39.0
64.086624	26.0
77.038193	586.684326
77.040596	120.47451
79.051208	86.482735
79.054321	770.517273
89.209648	84.0
98.986916	104.0
102.168488	22.0
103.053497	120.644806
103.056465	993.355164
104.805443	71.0
105.072311	2550.329102
105.086464	84.0
107.088593	59.0
113.325752	26.0
121.980087	33.0
122.927765	72.0
123.083153	48.0
132.410721	29.0
132.963043	65.0
133.066635	9636.525391
133.075348	330.0
133.078949	310.0
133.083649	74.0
133.235077	29.0
133.793671	34.0
133.859879	28.0
134.036865	70.0
134.067734	180.131577
137.099335	48.0
141.759064	22.0
142.003494	82.0
142.008194	104.0
143.015778	371.0
143.030533	29.0
149.064438	20.0
149.134308	59.0
151.097366	54.0
159.965256	27.0
160.159973	21.0
162.284576	21.0
177.929184	92.0
177.980408	2876.504639
178.01474	29.0
181.702423	26.0
186.97757	23.0
187.251556	20.0
197.073822	87.0
207.172928	67.0
211.058167	74.0
237.023148	57.0
244.472855	21.0
249.994583	51.0
251.195786	77.0
260.042664	51.0
265.020538	519.0
274.066681	253.946747
279.116486	59.0
285.439301	22.0
293.284363	44.0
306.602631	24.0
307.962128	23.0
310.043762	1954.510986
310.239868	42.0
311.778107	29.0
318.111664	27.0
350.281403	35.0
400.573151	21.0
405.992035	21.0
407.283264	22.0
447.617523	25.0
493.637054	21.0
618.793823	29.0
645.365173	22.0
742.943115	25.0
840.726013	27.0
876.255249	25.0
916.595398	25.0
923.088928	21.0
933.251953	21.0
947.387146	33.0
1009.894592	22.0
1057.730835	28.0
1219.24707	21.0
1233.374878	33.0
1235.097656	21.0
1276.271606	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433034
PEPMASS=286.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3,5-dimethoxyaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2cc(OC)cc(OC)c2)cc1
INCHI=InChI=1S/C17H19NO3/c1-4-12-5-7-13(8-6-12)17(19)18-14-9-15(20-2)11-16(10-14)21-3/h5-11H,4H2,1-3H3,(H,18,19)
INCHIAUX=YMUMSHSRYDLMLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433034
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433034
SCANS=6651
50.014641	119.0
51.021698	66.0
55.053963	121.0
57.03463	125.0
57.068909	102.0
67.019089	67.0
77.0271	71.0
77.038177	7485.333008
79.01741	182.0
79.054253	11587.199219
79.063278	73.0
79.269592	51.0
80.024239	77.0
81.031845	153.0
81.034515	69.0
81.069679	133.0
82.041298	72.0
83.048897	67.0
83.485573	107.0
85.100754	93.0
88.994514	84.0
89.03772	228.0
90.040993	90.0
90.046173	110.0
91.055237	120.0
92.025749	218.0
92.057159	94.0
94.041985	72.0
95.052231	135.0
97.027214	123.0
99.04583	93.0
101.099075	60.0
101.927254	51.0
102.046837	68.0
103.055992	9472.587891
103.06311	57.0
103.076134	97.0
104.061485	131.0
104.066292	56.0
105.014877	69.0
105.04425	218.684204
105.057129	70.0
105.071869	22695.853516
107.016129	268.0
107.052383	248.0
107.067154	74.0
107.086952	199.0
107.089249	105.0
108.022682	292.192322
109.057022	98.0
109.064468	154.911697
109.068802	151.088303
109.104431	146.0
110.038712	147.0
112.055229	484.118408
117.057419	54.0
117.0625	179.0
118.044586	160.0
119.053513	88.0
121.068642	64.0
122.038536	1155.796143
122.054199	54.0
123.082611	283.064514
123.089722	95.0
123.118179	86.0
125.062401	56.0
127.056313	74.0
127.077797	242.391312
132.082962	1123.760254
132.765167	125.0
132.826553	98.0
132.955078	67.0
133.027893	102.0
133.05484	147.0
133.066742	100070.328125
133.088211	76.0
133.302277	58.0
133.32164	62.0
136.083496	54.0
137.061981	2970.612305
139.062271	170.320633
139.065247	69.679367
140.051163	122.0
149.058411	94.0
149.130692	73.0
151.148453	184.140839
152.069931	462.053406
154.083191	125.0
154.088089	191.0
155.070786	10402.645508
163.149185	58.0
164.148788	96.0
165.041153	95.0
167.141678	102.0
173.134598	61.0
177.125977	71.0
180.065262	3263.382568
195.137222	737.0
198.089035	72.0
207.137421	57.0
219.135605	65.0
225.111893	58.0
226.11972	67.0
234.337402	55.0
243.132996	90.512192
249.187088	74.0
268.136993	1577.012573
269.175385	86.0
285.831207	58.0
286.146057	8798.0
289.531525	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433035
PEPMASS=268.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1
INCHI=InChI=1S/C18H21NO/c1-4-14-5-7-16(8-6-14)18(20)19-17-11-9-15(10-12-17)13(2)3/h5-13H,4H2,1-3H3,(H,19,20)
INCHIAUX=KEINXTXRHIEYCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433035
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433035
SCANS=6652
53.036568	126.632713
65.03833	78.142357
67.053314	146.989487
77.038063	4579.382324
79.053749	11081.116211
81.069542	245.615173
91.054176	1544.486938
95.086433	130.421814
103.056053	7301.416992
105.072105	17321.355469
105.083069	75.001755
107.087341	415.765472
117.074081	149.203888
119.087814	6984.573242
132.083115	226.430573
132.895187	30.571178
133.066742	72263.507812
133.078033	1009.317322
134.097794	4800.804688
137.096024	576.930115
162.091141	6593.568848
250.158249	264.479828
268.171509	15956.160156
269.163116	70.571175
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433036
PEPMASS=244.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccc(F)cc2)cc1
INCHI=InChI=1S/C15H14FNO/c1-2-11-3-5-12(6-4-11)15(18)17-14-9-7-13(16)8-10-14/h3-10H,2H2,1H3,(H,17,18)
INCHIAUX=KAXCAIMITMCVPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433036
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433036
SCANS=6654
51.022068	194.742844
77.038292	10002.061523
79.053894	19689.236328
83.028885	2077.501221
90.035248	64.865883
103.056229	11774.276367
105.071991	19575.142578
110.042458	9549.708984
130.63887	27.159418
133.06662	108085.507812
133.079803	1013.919495
133.097321	38.474617
135.118484	79.126839
138.036392	6269.655762
244.113129	7533.609863
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433037
PEPMASS=242.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccc(O)cc2)cc1
INCHI=InChI=1S/C15H15NO2/c1-2-11-3-5-12(6-4-11)15(18)16-13-7-9-14(17)10-8-13/h3-10,17H,2H2,1H3,(H,16,18)
INCHIAUX=PIPCSHVNXMJVDX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433037
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433037
SCANS=6655
50.014637	101.736305
51.021046	93.580139
51.023525	141.274597
53.03812	190.476151
53.04121	48.59985
65.037651	317.879974
75.02124	76.314888
77.038124	11004.219727
77.048248	45.939232
78.045883	82.004715
79.018982	88.682121
79.053726	17389.037109
79.062111	72.281609
79.523849	26.622494
80.049355	1169.279297
81.070007	193.854416
90.047081	142.898865
91.055321	192.902603
93.034912	205.955719
94.042923	100.234116
95.050354	160.331299
102.048485	77.356583
103.056267	10858.947266
103.064461	88.724396
105.046761	94.131676
105.060806	89.535454
105.072044	20795.488281
105.080093	52.800739
105.083717	47.442444
108.046669	793.838379
117.061043	38.442627
118.04319	70.337265
123.082848	507.329407
132.95166	58.274151
133.037598	92.74662
133.053543	182.053223
133.066605	77681.039062
133.07869	1380.052124
133.191116	39.467007
133.260269	26.18611
136.041214	397.995636
196.073929	45.22366
209.084366	170.698151
224.105484	388.318787
242.11058	50.295872
242.118851	504.348053
242.14151	54.92868
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433038
PEPMASS=256.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccc(OC)cc2)cc1
INCHI=InChI=1S/C16H17NO2/c1-3-12-4-6-13(7-5-12)16(18)17-14-8-10-15(19-2)11-9-14/h4-11H,3H2,1-2H3,(H,17,18)
INCHIAUX=JGVYSRRKCKDZLQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433038
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433038
SCANS=6656
41.038071	60.036655
43.017033	35.809132
50.014759	221.764542
51.022427	460.36853
53.037682	278.343689
65.03801	305.437256
67.053192	179.118027
77.0383	11290.672852
77.05024	73.012253
79.040321	145.673096
79.053871	20389.988281
79.061401	63.942898
81.06958	379.479706
91.055679	116.617645
94.041214	282.400055
94.066269	69.974846
95.049332	1704.855103
95.085838	165.428741
102.047546	59.550098
103.056129	13489.46582
103.061874	41.850933
103.070694	96.224442
104.057381	179.182617
105.036369	38.064556
105.061653	39.832607
105.071945	25735.6875
107.052567	63.182327
107.087944	530.130005
118.044159	127.784737
121.028481	90.488777
121.033699	49.780266
122.06266	19663.236328
122.226166	35.305676
123.083305	503.637238
125.062271	78.448784
132.082367	76.809723
132.984955	65.628021
133.00708	23.239496
133.040894	36.83588
133.05188	223.664948
133.066696	96988.125
133.079361	2095.451172
133.371765	71.628464
133.386581	30.265463
133.486725	39.985256
133.553589	15.519701
149.025162	367.871704
150.028275	45.490116
150.055496	1769.897217
195.10321	45.795109
197.081985	125.314285
238.120544	232.06636
238.127502	141.059814
256.134308	10953.736328
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433039
PEPMASS=226.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccccc2)cc1
INCHI=InChI=1S/C15H15NO/c1-2-12-8-10-13(11-9-12)15(17)16-14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,16,17)
INCHIAUX=GJHXSOFRIDXGIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433039
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433039
SCANS=6658
50.013882	153.519867
51.022808	1288.748291
51.030682	61.239017
53.038345	730.928955
55.053982	89.964432
65.038498	964.949829
67.052971	281.847534
77.014763	72.232742
77.038277	43784.601562
77.044548	78.452927
77.04837	80.943512
78.046341	285.073212
79.032417	63.765167
79.041344	52.230648
79.05407	58802.886719
79.064117	105.02301
81.033241	397.018799
81.069557	534.584167
85.062981	94.014641
89.038208	169.540802
90.046921	358.213379
91.053558	319.47229
91.056541	126.778244
92.049644	9983.662109
93.068962	219.052307
94.041641	238.514496
94.072594	127.809097
95.050728	534.823242
97.066162	151.802826
97.102882	149.216599
102.045631	285.570618
103.038567	91.293411
103.056068	35225.972656
104.063927	557.840942
104.955002	59.46339
105.036652	77.723328
105.045052	436.52774
105.048981	108.45919
105.07196	67681.140625
105.085129	53.488495
107.087524	1533.363037
108.021851	64.006279
108.058762	114.511505
109.022247	39.006275
118.041252	199.172073
120.04689	12441.021484
120.058159	83.494766
123.082237	1038.489136
132.999695	96.463387
133.017075	36.480125
133.042847	87.771446
133.055801	837.727905
133.067017	253085.265625
133.080765	11284.555664
133.334457	35.752617
133.371872	937.805969
133.386551	1016.684082
133.687561	29.241108
134.255692	28.25366
166.077774	80.190903
188.970825	84.750526
208.110245	436.114105
226.104874	78.257843
226.121811	13889.75
226.135101	114.716599
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433041
PEPMASS=227.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccncc2)cc1
INCHI=InChI=1S/C14H14N2O/c1-2-11-3-5-12(6-4-11)14(17)16-13-7-9-15-10-8-13/h3-10H,2H2,1H3,(H,15,16,17)
INCHIAUX=NKUWOPWNSIKZQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433041
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433041
SCANS=6660
79.054062	1374.293091
103.05584	962.411621
133.067108	4771.835938
227.116959	230.888153
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433042
PEPMASS=241.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ccncc2C)cc1
INCHI=InChI=1S/C15H16N2O/c1-3-12-4-6-13(7-5-12)15(18)17-14-8-9-16-10-11(14)2/h4-10H,3H2,1-2H3,(H,16,17,18)
INCHIAUX=LCWGEVMMTWHMCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433042
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433042
SCANS=6661
51.022316	93.711327
77.038574	2572.105713
77.043579	81.726067
79.053993	4949.573242
81.034309	88.015518
103.056396	3898.096191
105.07209	7384.050293
109.079315	330.280762
110.06266	11606.675781
123.082146	145.493652
132.082428	365.115082
133.066635	23397.886719
241.132309	1297.499634
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433043
PEPMASS=242.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ncccc2N)cc1
INCHI=InChI=1S/C14H15N3O/c1-2-10-5-7-11(8-6-10)14(18)17-13-12(15)4-3-9-16-13/h3-9H,2,15H2,1H3,(H,16,17,18)
INCHIAUX=FWOJVFNAAIISQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433043
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433043
SCANS=6662
51.022549	355.57663
53.03846	292.227722
65.037689	68.499474
66.033546	391.555084
77.038094	11576.99707
77.047882	80.002098
79.053856	17874.099609
81.070923	158.998444
89.038254	64.252884
90.04567	99.877754
93.04509	1505.301758
95.049377	122.271751
102.048035	148.745026
103.055916	11288.37793
105.04583	122.239258
105.071854	22336.8125
105.083946	153.86412
108.023514	91.994759
109.067711	71.750259
118.044144	140.863068
118.068085	92.77018
123.082527	629.214722
132.082733	177.980087
133.039444	117.98008
133.053299	205.63681
133.066742	84545.132812
133.076309	899.343628
133.080414	1437.845459
136.053696	56.50367
196.084091	83.383514
208.085281	768.54718
209.092407	1814.275879
224.11644	3100.777832
242.12825	614.406067
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433045
PEPMASS=243.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Nc2ncccc2O)cc1
INCHI=InChI=1S/C14H14N2O2/c1-2-10-5-7-11(8-6-10)14(18)16-13-12(17)4-3-9-15-13/h3-9,17H,2H2,1H3,(H,15,16,18)
INCHIAUX=GZTPCGAEMGHFRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433045
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433045
SCANS=6665
37.007072	54.301044
39.022484	237.462296
51.022465	569.136169
53.039303	92.351173
53.996922	106.950439
65.038269	229.739929
66.033829	797.26001
66.046196	95.26461
67.016968	302.106934
76.026772	67.734612
77.009781	29.632427
77.022766	65.241852
77.038246	18969.919922
77.048576	84.927475
79.040565	44.862095
79.053757	30297.476562
81.068932	302.756744
90.046539	97.085144
91.053169	211.958755
93.067566	36.748203
94.029228	5931.739258
94.039864	104.261124
94.041214	29.487446
95.049202	205.60498
102.047508	125.857635
103.056023	21321.054688
103.068825	32.308647
104.063484	274.813934
104.993889	24.637398
105.046707	130.402344
105.071823	37905.429688
105.083138	84.473892
109.068153	204.512299
111.056931	686.435303
112.040817	759.753113
117.059265	54.548264
118.044998	168.138077
123.08165	609.027832
131.087814	62.003147
132.083313	282.655762
132.735687	49.095997
132.920334	23.621365
133.021286	52.129517
133.034714	40.808044
133.039474	16.737349
133.052292	241.996292
133.057404	139.653534
133.06662	144981.546875
133.0802	3423.114258
133.348282	41.529667
133.371811	363.1763
133.385742	408.310455
133.645432	29.780005
133.70787	24.370789
133.850647	26.612707
133.88208	35.612267
134.079376	81.652077
137.036652	321.942108
192.065231	83.04232
195.056122	60.307671
197.069061	100.391495
197.110474	54.037109
207.089798	66.389359
210.077026	184.55014
210.08046	122.891838
225.0802	83.448151
225.101349	15750.483398
243.113007	4150.877441
244.169464	37.20031
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433046
PEPMASS=254.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(NC(=O)c2ccc(CC)cc2)cc1
INCHI=InChI=1S/C17H19NO/c1-3-13-5-9-15(10-6-13)17(19)18-16-11-7-14(4-2)8-12-16/h5-12H,3-4H2,1-2H3,(H,18,19)
INCHIAUX=SPNPCTAYWNVYCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433046
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433046
SCANS=6667
51.022583	158.09613
53.037918	178.749847
66.045708	132.79715
77.038376	9200.626953
79.053993	16697.460938
81.068565	76.865601
90.046242	175.068237
91.053337	317.018494
93.070435	846.741211
94.042938	48.878033
95.049911	22.615347
95.084808	108.588097
102.046974	93.898048
102.048737	86.634209
103.055939	11523.423828
104.065262	159.388824
105.072121	24460.042969
107.087799	442.304352
117.060616	66.053551
118.043251	98.307289
120.083397	8281.859375
123.082153	907.972839
132.081818	85.337189
132.934601	89.774094
133.053192	72.610359
133.066742	107097.617188
133.07962	1859.241089
133.183746	30.768114
133.74057	27.280945
147.116806	30.857552
148.076874	5058.987305
236.143539	478.637878
237.149002	68.870552
254.000336	26.10384
254.142242	78.573532
254.154709	16384.324219
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433047
PEPMASS=136.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433047
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433047
SCANS=6668
29.013737	56.0
31.041548	81.0
37.006432	99.0
37.010033	91.0
38.014629	209.0
39.022598	817.0
39.026646	79.0
39.03096	35.0
39.77792	34.0
40.805042	25.0
41.037785	311.315399
41.03965	114.684608
50.014256	175.0
50.015831	113.0
51.022751	975.0
53.001247	88.0
53.038712	324.0
53.075981	23.0
55.93343	71.0
56.623295	23.0
56.940029	40.0
56.943752	92.0
62.015179	79.0
63.022362	86.0
65.0383	1732.0
67.053017	91.0
69.06926	50.0
71.930634	83.0
72.334549	77.0
72.937126	162.0
77.025368	27.0
77.038391	5523.362305
77.62838	25.0
77.814529	46.0
78.046021	1767.666626
78.052025	186.0
79.053818	1247.995361
80.595444	33.0
89.039185	75.0
90.902733	82.0
91.029808	31.0
91.054138	14220.0
91.617371	31.0
91.930313	25.0
92.049576	87.0
93.069756	1070.115723
94.080261	121.0
95.046638	56.0
102.047935	123.0
103.056206	3999.205811
103.061104	66.0
103.131233	41.0
104.028038	31.0
104.052193	41.0
104.069305	74.0
104.139786	41.0
105.047012	76.0
106.067688	2551.064453
106.072968	144.0
106.238678	59.0
106.825302	27.0
107.085526	77.0
108.020821	73.0
115.057205	1264.518433
117.040329	35.0
117.072433	2848.0
118.065147	84.0
119.054588	67.0
119.087746	9557.155273
119.095497	60.0
119.406876	28.0
119.572968	33.0
119.963844	35.0
120.082916	2066.435059
120.095207	92.984436
121.025215	28.0
121.090683	7041.0
121.101204	31.0
121.175049	42.0
121.191338	29.0
121.621841	24.0
126.812866	29.0
134.099686	58.0
135.109253	65.0
136.114471	2308.145752
141.437378	25.0
145.840607	23.0
147.096695	69.0
207.745651	23.0
209.735718	28.0
257.906891	27.0
258.590332	27.0
301.305939	24.0
304.87384	21.0
363.351349	25.0
400.196075	21.0
405.618347	33.0
454.574432	21.0
531.395325	25.0
564.401978	23.0
630.950928	21.0
668.088135	22.0
676.230347	31.0
737.834167	28.0
765.303711	23.0
783.280945	22.0
843.715576	22.0
851.702209	34.0
914.669678	29.0
953.991638	27.0
967.920227	35.0
1022.876038	28.0
1087.097168	23.0
1146.942627	27.0
1167.99585	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433048
PEPMASS=195.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433048
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433048
SCANS=6669
37.007004	430.724396
39.02243	790.519104
41.03857	154.51062
44.97908	26.891621
50.014645	288.318054
50.767536	73.475609
51.022774	4882.057617
51.02916	102.066292
53.038071	346.489777
63.021702	1097.877563
64.018051	667.366882
64.03035	159.793671
65.038155	5549.004883
66.04557	3310.757568
67.989273	217.594406
72.04512	584.996948
75.0205	131.656952
76.028633	86.199257
77.038292	21195.949219
77.04792	141.040695
78.033882	166.951218
78.044922	1454.83374
85.007507	54.0
89.039024	70.062943
90.033684	12209.901367
90.047058	73.639854
91.041588	2414.895508
92.049522	7033.237305
93.031502	79.335564
93.037125	102.310982
93.05761	26669.316406
93.066963	142.374298
94.067146	65.611916
99.025856	110.070023
103.057861	97.513969
107.049789	110.020851
114.917587	80.713219
115.053856	413.597504
115.056984	591.036804
115.061577	191.237991
116.050797	156.800751
116.934311	236.016022
116.982307	89.234268
117.047348	7934.302246
117.058243	237.873886
121.027596	174.213409
121.032486	125.905396
126.045197	73.702797
127.055336	886.666077
128.050781	1095.801025
129.047089	900.389893
130.039413	101.723648
135.003693	89.538551
135.0457	399.133331
135.057495	201.175049
135.082001	69.234268
136.04895	125.367226
137.000259	41.297207
139.055588	207.47226
140.052811	680.807922
141.071838	512.17749
142.066788	205.958298
149.024063	1252.804565
149.035782	118.011047
150.028	460.492371
150.046982	1404.789062
150.911987	116.772087
151.054932	14498.454102
152.04982	2195.467285
155.061539	413.729004
166.064957	1014.272766
167.058929	543.754333
167.072495	5704.054199
168.066315	1216.493286
169.083755	154.572662
176.046844	553.065186
177.056458	7456.009277
178.064133	16610.28125
178.077988	113.692368
179.061493	941.55365
180.078003	108.709869
192.067734	522.892334
193.074783	4145.684082
194.066696	119.947487
194.082336	14884.552734
194.095612	272.483185
194.862823	101.276352
194.947281	123.482681
195.019882	92.458099
195.051956	163.702927
195.078003	927.841003
195.090683	405626.5625
195.107697	7058.003906
195.459793	1027.141235
195.477524	1290.029541
195.875397	42.828678
195.931778	103.042091
195.983536	31.657356
196.029572	79.635643
196.047546	55.448002
196.064423	183.016647
196.075378	232.820648
197.108856	29.531471
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433049
PEPMASS=136.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(C(C)C)C=C1
INCHI=InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
INCHIAUX=LRTFPLFDLJYEKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433049
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433049
SCANS=6670
20.748957	33.0
27.652506	21.0
33.078804	32.0
39.021717	96.0
46.222202	21.0
51.022583	174.0
63.450771	30.0
65.038322	537.0
65.676926	35.0
67.040092	55.0
68.980728	71.0
77.041824	64.0
77.071274	27.0
80.04895	65.0
81.067383	37.0
91.053436	260.0
91.061836	82.0
93.058136	178.942947
93.070259	102.0
94.053467	92.0
96.052757	107.0
107.08757	76.0
108.08252	340.0
108.12854	22.0
109.010841	98.0
109.013779	193.0
109.077049	129.0
120.079514	123.0
120.082756	149.0
121.077736	200.0
121.084755	171.0
121.091446	62.0
133.278351	25.0
134.10083	54.0
135.922409	31.0
136.02301	1861.718994
136.076584	75.0
136.10881	27.0
136.115219	488.964905
136.759918	27.0
138.367203	42.0
171.719864	23.0
219.19841	33.0
226.173126	30.0
241.935364	22.0
246.995667	23.0
318.416199	25.0
368.998383	29.0
370.290192	24.0
386.037689	29.0
398.788086	32.0
431.879639	31.0
433.844086	33.0
482.928131	24.0
512.365601	31.0
614.347046	21.0
664.064819	28.0
681.302124	23.0
685.193909	23.0
734.950623	32.0
742.706482	24.0
809.793579	37.0
892.185486	24.0
933.034973	39.0
1011.927429	24.0
1096.894775	28.0
1129.099243	36.0
1232.872559	24.0
1268.560425	25.0
1283.260254	43.0
1295.14563	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433050
PEPMASS=241.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433050
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433050
SCANS=6671
39.022411	70.313812
65.037758	343.705048
77.037941	277.477844
92.049629	3361.894287
105.059113	157.840042
118.068703	157.917984
119.090118	82.599564
120.059097	117.145172
120.083603	826.212036
133.078018	339.946289
196.094376	87.49649
207.031128	124.594742
241.146423	446.332642
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433051
PEPMASS=102.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433051
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433051
SCANS=6672
29.013481	52.215393
37.00703	73.055038
39.023186	373.695526
41.038288	326.027618
42.009094	52.487133
43.054146	94.731758
54.009617	69.298836
58.064964	52.105537
102.130585	76.66571
181.936188	16.757879
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433053
PEPMASS=151.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=C(CC)C=C1
INCHI=InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
INCHIAUX=ZQVKTHRQIXSMGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433053
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433053
SCANS=6674
29.013533	528.647888
31.989552	473.590546
37.006535	279.316742
39.023022	1281.280518
41.038181	225.023407
44.997013	4091.345703
49.008003	71.537048
50.014717	2779.381836
51.022629	19510.619141
53.013161	131.294708
53.038052	3022.856934
53.996376	453.72702
54.007275	67.223953
55.017517	201.164902
55.053299	149.001678
62.015358	67.774376
63.023129	157.784409
65.038017	3123.629639
67.987305	144.215591
74.014297	112.983284
75.024025	184.32312
77.038269	166502.0625
77.048615	143.860168
77.263756	39.462952
77.635201	25.461281
77.903336	30.538719
78.988655	64.929245
79.015099	81.777718
79.042564	305.425629
79.053848	148386.8125
79.064484	1099.712524
79.187302	30.846796
79.471359	31.614485
79.60173	29.537046
79.611549	33.767689
81.033249	623.617249
89.038216	1288.029541
91.054253	2737.730713
92.06189	112.082451
95.049232	722.862427
102.048607	311.997437
103.05629	21088.478516
103.24929	26.538719
104.064514	283.718964
105.035873	2882.776367
105.046837	1183.571045
105.072144	24591.125
107.088463	550.581604
109.065857	170.474655
123.046967	331.218475
123.082718	463.090607
132.965652	24.845125
133.015106	64.232315
133.066925	24021.357422
133.079041	1425.581055
135.045181	282.781067
151.075958	341.879486
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433054
PEPMASS=172.97
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-amino-6-bromopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=BrC1=CC=CC(N)=N1
INCHI=InChI=1S/C5H5BrN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)
INCHIAUX=BKLJUYPLUWUEOQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433054
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433054
SCANS=6675
21.442398	21.0
21.812696	21.0
39.021114	127.0
41.025215	81.0
45.594299	27.0
46.771049	21.0
46.987232	42.0
50.014896	241.0
56.487232	23.0
62.979866	155.0
66.032791	498.264282
66.117867	23.0
67.941864	102.0
67.951622	43.0
72.927742	97.0
72.936165	46.0
73.074425	94.0
73.343735	35.0
76.01931	83.0
78.046555	72.0
90.902191	123.0
91.444824	22.0
93.045418	1487.565552
99.932007	112.0
104.930412	82.0
106.998215	34.0
111.129868	22.0
119.085808	56.0
133.013489	149.0
152.055038	77.0
155.946274	430.0
156.062027	26.0
156.097778	54.0
158.612747	29.0
164.374023	25.0
172.969345	1310.890747
174.497314	23.0
184.143066	30.0
194.920731	45.0
247.158569	21.0
261.966278	24.0
281.479156	23.0
306.519104	39.0
321.983429	21.0
421.954987	33.0
442.726624	21.0
493.017609	21.0
516.431763	22.0
522.521301	23.0
552.22406	27.0
552.300598	23.0
568.855652	26.0
578.079834	23.0
579.75824	27.0
587.208435	31.0
607.337585	21.0
638.399414	25.0
724.535522	21.0
752.151611	29.0
765.103516	26.0
787.776062	23.0
841.449768	28.0
856.819519	21.0
888.077271	25.0
889.309753	33.0
950.089783	23.0
972.460144	27.0
1122.976807	21.0
1131.417114	20.0
1137.61499	21.0
1153.332886	29.0
1206.833496	28.0
1297.057983	23.0
1298.668091	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433056
PEPMASS=258.245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)CCCCCCCCCO
INCHI=InChI=1S/C15H31NO2/c1-14(2)11-12-16-15(18)10-8-6-4-3-5-7-9-13-17/h14,17H,3-13H2,1-2H3,(H,16,18)
INCHIAUX=SHLPHEMRYFZAGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433056
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433056
SCANS=6677
31.989408	62.811874
37.768677	63.004467
38.00235	114.863495
38.015156	84.181755
39.022724	590.897461
41.038601	1560.778931
41.238026	36.071796
42.033169	92.535553
43.053757	1033.157471
43.057274	114.211464
43.960896	51.876904
43.979404	43.948746
44.003574	54.184612
44.013065	7587.544434
45.009876	31.545689
46.064922	1264.722046
53.037506	171.501663
55.01807	304.422028
55.053913	3419.322021
55.062119	42.619148
56.049545	49.4464
57.069805	634.368164
57.074783	57.037022
58.065781	110.726212
67.042374	70.591164
67.053719	1472.845215
67.988686	84.517487
68.047859	105.626373
68.050964	155.37532
69.032959	112.327003
69.069473	10287.991211
69.077431	68.642632
69.080719	37.911655
70.064949	150.628845
71.049232	346.763763
71.085495	1453.296509
72.031189	39.794582
72.04409	21824.960938
72.051247	60.407558
73.039818	71.850044
73.065483	43.011806
77.038361	1074.401001
79.054283	2271.072021
81.057579	67.949974
81.069427	2316.080322
82.065033	1319.435303
83.049026	717.684937
83.073112	73.772438
83.084846	3797.446533
84.079651	752.186584
85.064461	112.299568
85.101044	1854.601196
86.059639	246.541611
86.06282	63.260231
86.094383	139.684814
86.097107	862.375488
87.067688	270.592712
88.075294	557.827698
88.098473	76.289444
88.102051	37.881599
88.111946	34729.9375
88.118759	86.670982
91.054672	1091.181641
91.064224	68.190895
93.070038	4154.463379
95.086037	1475.233765
95.095955	23.629131
96.080704	2253.723145
97.064819	2500.520508
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97.102608	244.987091
98.095215	187.735077
100.075531	2263.697998
101.059044	172.25415
102.093987	75.001961
105.068588	314.083984
107.085236	3854.818604
108.079086	157.644547
109.100464	2245.115479
110.09581	1666.921509
111.080338	1359.120361
111.111794	52.588654
111.116592	2216.845215
114.090797	9802.739258
115.075142	119.349228
116.105392	95.933983
122.093742	67.658791
122.097107	116.558777
123.104279	158.837967
123.115601	87.991356
124.108009	139.707886
125.09549	85.15239
125.133301	153.975784
126.089561	35.201431
126.126518	56.575668
128.106323	5349.244141
129.091843	41.929874
129.127792	41.161526
130.121109	228.718277
133.100388	157.232086
135.116333	4917.468262
137.130981	117.604767
138.126556	46.243961
140.143784	72.715347
142.121674	4348.609863
150.126205	67.546883
152.14209	4411.555664
153.126602	1998.628784
153.133453	68.796341
154.15773	71.319649
156.137314	2977.160156
156.173813	628.730896
158.154495	87.376755
170.152969	1281.417847
180.174026	2601.487061
184.168472	772.433899
196.167496	69.154991
198.185013	18845.294922
198.203842	77.892181
212.199936	25.728706
216.152084	42.105408
216.196823	613.333008
240.178986	33.488262
240.214691	69.95034
240.233688	50937.289062
240.254364	60.403309
258.198853	28.474361
258.229797	215.08197
258.245056	31253.558594
258.413757	24.112162
259.210632	56.021049
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433059
PEPMASS=244.228
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)CCCCCCCCCO
INCHI=InChI=1S/C14H29NO2/c1-13(2)12-15-14(17)10-8-6-4-3-5-7-9-11-16/h13,16H,3-12H2,1-2H3,(H,15,17)
INCHIAUX=JTSNBZSXAWOSSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433059
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433059
SCANS=6680
29.127066	21.0
33.986076	21.0
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38.407097	65.0
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41.037842	68.0
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44.052536	76.0
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54.956745	75.0
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55.054432	611.655884
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56.012871	126.0
56.963558	77.0
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72.04422	8895.956055
73.040672	56.0
73.044044	57.0
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81.067657	66.0
81.072098	75.0
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85.10009	69.0
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100.075043	98.0
101.061501	71.0
103.659798	25.0
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106.071472	39.0
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116.108192	81.0
121.10009	72.0
122.069427	49.0
123.117073	60.0
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127.403625	23.0
128.058182	31.0
128.107162	1145.745972
128.121841	123.0
128.148636	50.0
129.100891	80.0
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130.393326	23.0
131.084885	54.0
139.111649	54.0
139.844589	22.0
142.121429	412.0
148.084503	21.0
156.13678	458.0
156.22226	25.0
157.683334	31.0
163.146698	42.0
164.252563	21.0
168.138428	69.0
170.153076	181.0
175.148239	37.0
181.160004	37.0
184.171127	81.0
198.183884	40.0
221.381042	22.0
226.217957	2709.506592
226.247833	31.0
243.181778	29.0
244.23201	302.412842
270.396454	26.0
299.318573	31.0
307.847107	21.0
311.944519	35.0
333.69696	28.0
346.421814	33.0
467.113678	21.0
523.383057	22.0
562.889282	21.0
585.93457	22.0
595.948303	24.0
598.668335	22.0
650.016724	39.0
669.7099	39.0
726.451416	25.0
779.53125	24.0
832.387207	54.0
871.736877	25.0
997.317078	34.0
1123.574951	25.0
1149.151245	27.0
1265.292114	22.0
1272.46521	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433061
PEPMASS=306.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C19H31NO2/c1-16(2)17-11-13-18(14-12-17)20-19(22)10-8-6-4-3-5-7-9-15-21/h11-14,16,21H,3-10,15H2,1-2H3,(H,20,22)
INCHIAUX=OBIPJAUSTVSHGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433061
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433061
SCANS=6683
27.409203	59.0
39.767239	89.0
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55.053368	761.700867
55.056053	154.299133
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77.03817	2287.62793
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81.069725	645.346313
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107.085266	1538.626099
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111.080002	703.915161
111.11631	1208.383545
117.069679	321.0
119.067444	65.0
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120.043488	5080.45166
121.050125	78.0
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123.115952	60.0
124.118599	91.0
124.121895	84.0
126.36335	85.0
129.093033	98.0
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132.078568	72.0
134.071518	86.0
134.095337	5330.757812
135.078751	86.0
135.100983	79.0
135.11615	3719.438232
136.076614	218.0
136.083984	72.0
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136.111435	45511.976562
136.124863	125.0
136.194748	84.0
137.109558	209.38414
146.095688	62.0
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148.073563	419.0
148.095291	63.0
148.109695	159.0
149.022491	80.0
150.090347	81.0
153.126007	1747.950562
156.081665	66.0
158.093674	195.0
160.11232	82.0
161.131454	160.0
162.091339	4762.704102
162.100571	107.0
162.123672	83.0
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174.128143	107.0
176.067398	57.0
176.106644	1109.0
176.143341	90.0
186.129913	57.0
188.146103	99.0
190.12291	1102.82605
190.172531	98.0
204.139282	1542.166138
204.177139	333.0
218.153717	770.0
228.172134	134.0
228.177979	103.0
229.178024	58.0
232.171295	731.571411
233.153503	57.0
246.186844	4145.0
246.220352	85.0
246.245621	81.0
247.223602	69.0
260.244202	67.0
270.217957	109.0
270.226654	274.0
288.223328	79.0
288.236481	7316.594238
306.178711	60.0
306.243134	282.0
306.251251	166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433062
PEPMASS=272.261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)CCCCCCCCCO
INCHI=InChI=1S/C16H33NO2/c1-2-3-4-11-14-17-16(19)13-10-8-6-5-7-9-12-15-18/h18H,2-15H2,1H3,(H,17,19)
INCHIAUX=VOSUCAQXNGTYJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433062
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433062
SCANS=6685
41.037529	70.682419
43.053669	219.25856
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57.06955	153.889191
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81.069443	107.345642
82.064568	155.654358
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83.08522	324.237732
84.080513	98.261452
86.059807	1022.969543
93.070747	484.249481
96.080307	222.834503
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100.075615	385.580444
102.126793	1946.964722
107.084595	697.137451
108.08007	164.898056
109.10041	198.130005
111.080399	102.282089
111.116333	212.367966
114.090843	191.896622
123.102821	59.934998
128.106583	287.772583
135.115677	706.463013
142.121201	304.580872
152.141586	966.206238
153.125137	313.219391
156.138428	256.695831
170.153885	530.288086
212.201157	1678.985229
230.213013	193.180145
254.250275	1965.159546
272.261932	4524.942871
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433064
PEPMASS=292.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-ethyl aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(NC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C18H29NO2/c1-2-16-11-13-17(14-12-16)19-18(21)10-8-6-4-3-5-7-9-15-20/h11-14,20H,2-10,15H2,1H3,(H,19,21)
INCHIAUX=ODDINZPMLJBPRX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433064
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433064
SCANS=6687
23.259596	38.501884
41.037666	62.740902
41.039562	82.247658
43.053917	174.693573
44.012505	137.970535
50.014576	13.103928
51.022614	210.784454
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114.090981	858.094238
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118.085823	46.29372
120.080887	114.665955
122.095657	16160.97168
122.106857	59.055584
125.131775	264.890076
128.106049	295.846283
128.142548	519.372314
129.102768	52.988159
130.062759	98.418709
131.085236	55.225025
133.102219	85.73835
135.11618	8304.021484
148.07431	765.722168
149.079041	47.731659
153.12648	7322.777832
170.153336	3040.026367
171.136368	788.970581
171.149643	69.270287
176.106552	40.262875
188.164597	711.179443
189.165848	128.136047
190.122345	424.41275
191.128113	49.778683
196.173264	59.086655
204.136963	491.406677
218.155304	340.441528
232.174225	58.523296
232.204391	14.455145
274.219666	3410.323975
274.231476	86.895508
292.231415	741.555054
293.235077	88.285576
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433067
PEPMASS=216.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)CCCCCCCCCO
INCHI=InChI=1S/C12H25NO2/c1-13(2)12(15)10-8-6-4-3-5-7-9-11-14/h14H,3-11H2,1-2H3
INCHIAUX=RVAVRRMBNLDYQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433067
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433067
SCANS=6691
29.038744	87.284996
31.988989	211.379395
37.008404	228.911301
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41.038612	5458.666992
42.033688	388.92926
43.017597	563.184937
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86.059296	95.340179
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87.080849	112.131645
88.075356	4293.296387
91.053902	1659.48938
93.069839	6283.322266
95.085426	4443.206055
97.06469	7436.919922
97.100845	577.228821
98.059898	512.932983
98.065399	101.987137
98.09726	245.44902
99.080688	169.581451
100.075745	19274.453125
100.111496	257.710846
101.060638	139.695587
101.083099	333.53775
102.090599	946.176514
105.069817	352.169861
107.085243	5391.036133
109.100739	3341.200439
111.08004	2721.361328
111.116364	7015.97998
112.07682	99.787804
112.111176	323.136749
112.120758	197.061264
114.090759	55567.046875
114.104202	96.067619
115.074661	86.728561
115.087105	111.866524
116.106415	1219.745361
122.097481	86.499641
125.132225	239.860611
126.089973	235.439178
128.106186	29957.210938
130.121353	451.616791
133.097565	130.128815
135.115524	5396.957031
140.142365	83.365685
142.121811	17964.675781
153.12645	2381.509766
154.159531	105.980034
156.137573	7188.746582
156.173096	2839.079102
170.152435	639.605652
170.188705	391.325928
171.132767	73.353806
180.172195	162.024826
196.167099	173.547302
198.18541	65314.574219
216.196732	7261.147949
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433068
PEPMASS=360.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCCCCCCCCO
INCHI=InChI=1S/C19H28F3NO2/c1-23(15-16-10-12-17(13-11-16)19(20,21)22)18(25)9-7-5-3-2-4-6-8-14-24/h10-13,24H,2-9,14-15H2,1H3
INCHIAUX=VZKCJPQDZHBIDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433068
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433068
SCANS=6692
36.522964	57.0
55.053635	285.903839
55.056992	102.0
57.073071	41.0
57.977821	79.0
69.070374	569.0
73.065117	77.0
83.084534	287.483582
84.080978	54.0
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85.222084	34.0
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93.069122	493.0
95.030533	67.0
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95.086327	100.0
97.00663	39.0
97.064934	718.0
98.015976	81.0
99.023399	167.0
106.421295	81.0
107.079819	61.0
107.084061	140.911865
107.087013	222.088135
109.045166	1613.215942
109.052139	81.0
109.055229	90.0
109.100227	140.0
111.116333	395.0
111.44622	33.0
112.07309	39.0
112.670296	40.0
115.073921	67.0
125.071236	50.0
125.094406	96.0
129.103119	96.0
130.105042	82.0
135.116287	1116.0
135.18541	57.0
136.302765	40.0
139.029007	61.0
139.033188	443.396027
139.051117	84.0
147.033371	77.0
150.069183	121.0
150.694138	67.0
153.126038	558.57196
157.021149	86.0
157.045868	76.0
158.189209	123.0
158.904816	61.0
159.003082	46.0
159.040588	30981.806641
159.774155	39.0
159.96254	46.0
160.033676	73.0
160.071121	80.0
162.6203	36.0
163.41774	35.0
169.067245	50.0
171.137787	44.0
177.128159	82.0
179.083588	56.0
179.141693	78.0
182.153366	80.0
184.169754	94.0
185.106918	138.0
188.067978	142.0
190.03241	84.0
190.060974	121.0
190.083664	9382.0
190.207916	35.0
200.143051	111.0
201.084991	38.0
211.01857	44.0
211.149033	42.0
213.125061	75.0
232.091034	165.0
232.098541	57.0
233.195679	37.0
244.093781	339.0
250.064621	33.0
258.112152	1783.484619
258.133057	85.0
259.105774	45.0
272.127411	1599.770142
273.136536	234.0
278.156525	58.0
286.145081	1238.128296
300.150421	58.0
300.163757	497.0
302.194946	60.0
305.25058	37.0
306.25296	75.0
319.49173	66.0
320.209106	407.842865
340.215057	265.084747
340.348053	58.0
342.039337	43.0
342.072174	39.0
342.108673	46.0
342.15976	56.0
342.190796	58.0
342.209015	15296.414062
342.415314	44.0
343.22229	138.0
343.281281	42.0
360.138794	48.0
360.219391	2876.080566
360.281097	56.0
361.279999	47.0
523.396484	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433069
PEPMASS=338.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)CCCCCCCCCO)ccc1O
INCHI=InChI=1S/C19H31NO4/c1-24-18-15-16(10-11-17(18)22)12-13-20-19(23)9-7-5-3-2-4-6-8-14-21/h10-11,15,21-22H,2-9,12-14H2,1H3,(H,20,23)
INCHIAUX=LLXYODGHNWKABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433069
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433069
SCANS=6694
30.665579	30.0
51.022884	113.0
53.041241	87.0
55.569214	33.0
65.039185	121.0
69.067177	28.0
69.071281	63.0
77.038254	740.025635
79.053055	279.0
80.062492	218.0
80.084564	84.0
83.085136	94.0
89.039444	217.0
90.046753	1230.088257
91.055061	1455.274902
93.034828	159.0
93.068497	91.0
93.071358	184.0
95.050758	68.0
95.085396	84.0
97.062057	77.0
97.067749	133.0
98.06974	99.0
105.031845	350.423828
105.037544	68.0
106.040459	411.296021
106.041588	470.703979
106.808449	96.0
107.048981	7586.060059
107.053078	106.894073
107.083076	136.0
107.131935	42.0
108.050049	118.0
109.063507	102.0
109.066597	127.0
109.099571	83.0
111.079926	60.0
115.380035	43.0
118.040794	613.359131
119.048103	64.0
119.062096	39.0
119.085785	45.0
119.439201	77.0
120.210335	43.0
121.06102	104.0
121.064278	65.0
121.101189	81.0
123.079865	71.0
128.964188	39.0
132.681396	65.0
135.043594	1390.201538
135.115555	1187.760376
135.423019	82.0
136.075974	91.0
138.780197	30.0
142.658905	92.0
147.111191	91.0
150.498032	56.0
150.749908	77.0
150.788666	50.0
150.814117	29.0
150.925613	88.0
151.037155	35.0
151.047745	200.0
151.061584	145.0
151.064468	109.0
151.074554	123299.195312
151.090164	806.074707
151.220306	39.0
151.331955	49.0
151.375656	39.0
151.400162	122.0
151.414337	253.0
151.433929	29.0
152.003296	58.0
152.070129	139.185181
152.508392	35.532257
152.810272	34.0
153.126938	894.730896
153.158081	77.0
153.851212	31.0
154.619507	31.0
171.138718	137.0
175.792633	30.0
182.153259	201.0
195.073639	69.0
200.164291	362.0
201.167618	88.0
243.038742	37.0
245.135239	50.0
276.446167	29.0
280.001099	31.0
283.778168	37.0
304.325653	35.0
305.224823	55.0
332.659637	29.0
337.244446	100.0
337.257141	37.0
337.264374	39.0
337.295197	82.0
338.256256	130.0
339.204163	36.0
539.554688	29.0
542.074036	32.0
563.706604	46.0
1026.884521	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433071
PEPMASS=308.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C18H29NO3/c1-22-17-12-10-16(11-13-17)15-19-18(21)9-7-5-3-2-4-6-8-14-20/h10-13,20H,2-9,14-15H2,1H3,(H,19,21)
INCHIAUX=IMWKYDJIQDVFJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433071
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433071
SCANS=6697
77.037636	1671.80603
91.054451	1982.783447
121.064156	63774.085938
121.077324	219.891327
122.081566	236.552139
123.090096	1090.068115
135.114944	839.723267
136.097992	378.911011
179.077988	88.436172
195.112671	6359.881348
307.242676	1762.214478
307.259033	73.024071
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433073
PEPMASS=294.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_p-anisidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(NC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C17H27NO3/c1-21-16-12-10-15(11-13-16)18-17(20)9-7-5-3-2-4-6-8-14-19/h10-13,19H,2-9,14H2,1H3,(H,18,20)
INCHIAUX=OXBWWDWQQCSFAY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433073
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433073
SCANS=6700
39.022907	200.430084
41.038261	243.093292
43.054203	148.898575
55.053604	959.190186
65.037346	144.51442
67.052185	292.900116
67.054176	486.13855
69.069786	2669.64502
71.049736	167.258499
71.052582	51.956535
71.085258	201.285034
77.038826	635.355774
79.0541	573.842957
80.012306	81.910629
80.048828	363.667725
81.056862	890.702271
81.069458	716.360718
83.048874	626.407654
83.085526	1879.706543
85.100784	329.091217
90.034348	67.386459
91.054504	661.717407
92.025078	556.642029
92.049652	3432.322998
93.05764	6014.107422
93.069641	1409.086792
94.064873	262.256775
95.048767	2198.719971
95.085152	1180.179077
97.064644	1991.280884
97.100449	224.883545
99.080078	112.374405
101.059517	200.381714
106.063766	82.896141
107.033905	83.731888
107.048035	380.326904
107.084724	1502.852661
109.052048	2720.906982
109.100243	951.622742
111.080048	1050.765625
111.116821	811.221008
115.073494	133.181183
121.063591	435.147491
122.059456	33617.621094
122.073334	38.478268
123.053848	104.987946
123.066483	566.888977
124.064613	168.764633
124.074776	43356.980469
124.084824	93.480705
125.070976	132.942047
125.093788	82.729454
125.13163	87.103859
133.049576	102.942047
133.062576	97.821259
134.061279	204.925125
135.115952	2845.469238
136.074615	601.535095
146.056366	67.760864
148.074738	75.222206
150.054001	3934.428467
150.091782	41.089371
153.12645	1194.141479
157.049606	60.628029
160.074524	179.492752
162.087997	90.734329
166.083115	134.264816
171.13678	678.990906
178.085419	1086.829346
178.118729	66.446854
190.122787	67.65773
192.102325	1866.053223
204.136337	54.403385
206.117844	1547.42749
220.133652	1617.151733
221.118332	64.0
234.143173	102.328506
234.151215	169.847794
234.184113	584.89917
258.190247	245.888092
276.198578	5708.434082
294.20874	185.305817
295.220123	58.224644
295.229584	72.224648
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433074
PEPMASS=276.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)CCCCCCCCCO
INCHI=InChI=1S/C14H29NO2S/c1-18-13-9-11-15-14(17)10-7-5-3-2-4-6-8-12-16/h16H,2-13H2,1H3,(H,15,17)
INCHIAUX=QWGLVGLIICSQBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433074
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433074
SCANS=6702
21.98723	23.0
30.03396	54.0
37.575153	69.0
38.01067	23.0
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42.06052	82.0
43.053036	90.0
46.997372	91.0
51.492649	30.0
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55.053577	916.0
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73.062607	86.0
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79.055138	582.299988
81.069435	416.269989
83.048264	224.72084
83.050835	125.27916
83.085892	1095.548828
84.353554	79.0
84.785461	59.0
85.065239	192.0
89.042137	20848.398438
89.511467	23.0
89.804893	33.0
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90.04068	77.0
90.411804	29.0
90.863609	60.0
92.059105	86.0
93.070099	1139.0
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101.05854	117.0
105.071243	248.0
106.06839	6263.22998
106.896164	38.0
107.085358	861.927246
107.127853	29.0
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111.078705	249.0
111.116432	300.974091
113.059212	74.0
113.094879	96.0
115.075493	170.061646
129.065048	44.0
129.093079	109.0
134.057846	75.0
135.114532	1042.015747
135.118683	105.984299
135.258896	42.0
135.319717	27.0
136.113968	92.0
152.142624	63.0
153.115356	62.0
153.12146	70.0
153.127197	665.151733
163.077408	71.0
169.049347	90.0
171.135269	159.0
176.093643	27.0
188.928268	60.0
189.054413	50.0
192.052231	23.0
205.403473	35.0
208.466492	40.0
210.186066	974.952393
228.178391	104.0
228.197098	9056.0
228.212677	69.0
229.24234	37.0
254.789597	25.0
259.136047	64.0
263.536835	32.0
276.198944	189.0
276.206726	77.0
295.062836	28.0
464.420227	70.0
465.890594	23.0
472.275452	23.0
567.540894	31.0
593.229736	23.0
619.927124	32.0
648.498291	34.0
765.51825	23.0
790.744568	26.0
795.493164	25.0
860.308777	26.0
1094.311035	26.0
1100.769897	24.0
1123.330444	33.0
1141.098389	31.0
1161.442139	29.0
1164.7229	31.0
1239.322754	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433076
PEPMASS=279.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-amino-3-methylpyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cnccc1NC(=O)CCCCCCCCCO
INCHI=InChI=1S/C16H26N2O2/c1-14-13-17-11-10-15(14)18-16(20)9-7-5-3-2-4-6-8-12-19/h10-11,13,19H,2-9,12H2,1H3,(H,17,18,20)
INCHIAUX=LSQXFZQWZGSNSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433076
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433076
SCANS=6705
20.747702	38.0
38.015545	44.0
39.022259	100.0
42.033653	70.0
43.053692	79.0
55.052708	314.0
65.036018	42.0
65.038406	174.0
67.042915	118.0
67.055038	67.0
70.066254	88.0
71.049202	44.0
72.176399	37.0
77.037827	112.0
78.035225	45.0
79.042458	144.0
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80.04953	181.0
82.065643	315.0
83.083351	108.0
83.086052	88.0
83.917343	99.0
84.080116	69.0
84.959999	68.0
92.049042	633.799438
93.03009	76.0
93.033897	137.0
93.043831	333.498932
93.045662	432.501068
93.072914	78.0
94.053581	178.475281
95.085411	85.0
95.781303	69.0
96.04509	61.0
99.04435	58.0
104.244278	72.0
105.019363	103.0
105.043633	73.0
107.059715	368.0
107.084984	102.0
107.384338	60.0
108.06839	885.524292
108.075577	80.0
108.832848	39.0
108.884315	32.0
108.895638	54.0
109.008926	68.0
109.018196	41.0
109.036743	107.0
109.051437	212.0
109.06147	69.0
109.06868	88.0
109.075798	64250.0
109.088074	189.0
109.194427	40.0
109.227417	86.0
109.419296	33.0
109.476463	81.0
109.549377	30.0
109.637917	60.0
109.671265	71.0
109.880081	47.0
109.979393	35.0
110.010437	31.0
110.046654	39.0
110.059776	4729.152344
110.064255	282.0
110.07058	290.0
110.084953	175.0
110.097374	62.0
110.116013	41.0
110.297272	31.0
110.52639	40.0
110.560623	35.0
110.908432	59.0
113.953766	46.0
119.022285	90.0
121.026306	111.0
122.305046	85.0
123.090538	1045.0
123.111633	67.0
124.096672	58.0
124.841888	35.0
129.1026	176.0
149.022339	2033.602295
149.105682	52.0
150.66272	30.0
152.140213	58.0
171.134003	108.0
184.169281	179.0
217.908112	34.0
240.394089	30.0
247.180298	70.0
261.195496	46.0
278.851562	33.0
279.092163	67.0
279.103699	64.0
279.184479	49.0
279.191071	75.0
279.210052	7022.794434
279.229004	54.0
279.247131	73.0
280.189423	43.0
281.285492	38.0
338.617523	35.0
912.106506	33.0
970.913147	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433077
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
INCHI=InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)
INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433077
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433077
SCANS=6706
39.0224	168.258896
50.014675	224.237503
51.022747	1422.369507
51.029198	34.557896
53.037369	160.538727
63.022896	412.728119
64.018326	108.924431
65.038147	1293.307739
67.05455	126.799248
71.060959	79.108772
75.021996	72.303688
77.038139	6399.609863
78.045586	384.307678
79.054825	79.259285
90.033669	3471.149902
91.041916	632.607483
91.054665	110.140182
92.049332	1570.500366
92.055099	63.730335
93.057259	7631.512695
93.067413	61.288528
97.065422	98.895912
104.049561	135.498154
115.052788	274.270264
115.056053	143.749527
116.035156	50.824295
116.932137	59.757645
116.980797	37.873264
117.043587	2624.946289
117.056885	23.783188
118.065147	52.444523
119.047318	68.05069
119.071365	20.84034
121.033539	41.519539
125.037094	92.988152
127.05275	153.017166
127.054611	55.774677
128.04715	358.80954
128.056549	65.65197
129.042938	175.611053
134.993179	68.151459
135.039886	65.603432
135.043655	92.765594
139.051987	200.165054
139.057007	43.30864
140.048447	253.277832
141.068024	198.812485
149.06485	45.273445
150.046539	316.58783
151.053085	4260.943359
151.064697	53.392185
152.049301	618.094238
152.063614	143.445847
166.065781	269.412323
167.05806	25.806633
167.064514	62.174458
167.07196	1255.29187
168.07106	288.992615
168.081482	371.863068
176.047867	222.001282
177.055908	2137.873047
177.076645	61.755325
178.064377	4671.703125
179.062134	333.889465
179.096222	16.40155
192.067337	118.299843
193.077072	1008.1203
194.068954	77.634125
194.075546	129.921295
194.083267	3690.240234
194.101181	46.063786
194.123383	27.512888
194.881393	37.300709
195.078674	196.631805
195.09137	100409.179688
195.108414	670.47406
195.44577	43.091026
195.461609	118.724724
195.479401	230.355087
196.076996	50.946579
196.083481	85.787056
196.281982	28.944963
196.390808	32.490856
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433078
PEPMASS=171.975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-bromoaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(Br)C=C1
INCHI=InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
INCHIAUX=WDFQBORIUYODSI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433078
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433078
SCANS=6707
24.242704	41.0
42.013824	102.0
42.033653	199.0
42.259129	33.0
44.048622	152.0
46.989262	90.0
49.607765	37.0
50.014984	948.450439
50.020721	61.0
51.009506	55.0
51.993023	125.0
54.033192	106.0
55.016026	91.0
55.053852	127.0
56.049816	81.0
58.065033	502.0
62.981758	131.0
63.006344	56.0
63.928379	75.0
65.038132	788.120422
66.045784	1076.536865
67.041801	161.0
67.053268	158.0
67.989037	53.0
70.06543	154.0
70.067909	61.0
71.928497	90.0
72.044022	88.0
73.009499	98.0
74.015381	734.949585
75.022285	1682.635254
76.030861	2860.813721
76.040825	37.0
77.005791	116.0
77.038582	480.0
78.033478	268.0
81.069458	56.0
81.072121	81.0
84.011368	160.0
84.080116	85.0
85.064621	51.0
86.094215	90.0
88.908348	52.0
89.004227	81.0
89.106674	44.0
90.902374	248.0
90.907532	109.0
90.976517	42.0
90.991577	50.0
91.017342	188.0
91.053703	72.0
92.050003	1229.0
93.057281	20288.882812
93.0653	87.0
94.040588	62.0
94.053543	143.0
100.075073	86.0
100.08593	96.0
101.958168	117.0
104.932655	114.0
104.981964	76.0
105.708038	34.0
109.100624	87.0
111.089302	121.0
115.085625	91.0
116.930893	250.0
116.986977	96.0
118.927582	69.0
118.97924	52.0
120.95359	92.0
122.104355	79.0
126.128395	61.0
127.088699	57.0
128.060455	103.0
128.931717	75.0
128.936203	47.0
129.053864	37.0
130.950546	113.0
131.083801	76.0
134.985947	44.0
134.993332	629.613159
135.02034	79.0
136.970612	60.0
146.968842	104.0
153.005508	281.0
153.066544	71.0
154.947586	1739.318237
154.985367	95.0
157.08429	90.0
168.077072	67.0
170.967773	84.440002
170.969589	60.0
171.136597	87.0
171.974411	4965.831055
172.063324	76.0
172.110474	174.0
172.956696	129.0
172.980957	179.962921
182.952042	187.597397
198.475754	36.0
284.322021	40.0
326.615601	33.0
343.186401	35.0
351.170532	37.0
362.907959	36.0
670.019165	37.0
759.154663	38.0
826.792175	72.0
897.431885	34.0
948.247742	39.0
1014.066284	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433079
PEPMASS=241.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433079
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433079
SCANS=6708
42.035255	114.108643
63.023193	74.108643
65.038086	2055.203125
65.043442	79.571686
66.032402	70.536957
77.038071	796.152405
79.053642	370.045441
91.054314	312.405121
92.028297	31.295637
92.0495	7728.468262
92.062347	170.595718
93.045158	242.748474
103.053436	354.510284
104.047821	286.178101
105.03302	73.832596
105.056686	750.619263
108.042801	71.093498
118.063545	67.143372
119.060562	169.595718
120.055168	160.556549
120.079803	1446.838745
121.07888	77.793419
133.074493	596.949402
134.084473	306.962616
241.146423	998.118103
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433080
PEPMASS=154.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCC1=CC=C(O)C(O)=C1
INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433080
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433080
SCANS=6709
51.023003	159.524231
65.038383	154.331818
77.03801	374.404419
79.016769	354.936829
82.064789	311.796417
92.025993	57.640545
96.044197	438.362488
107.012695	359.854828
110.062378	48.899773
111.067612	372.059174
122.034416	496.191956
122.058365	76.434319
139.061295	136.758087
154.086441	165.718903
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433081
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433081
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433081
SCANS=6710
31.990072	56.108433
37.007328	59.620209
38.002182	24.960649
39.022514	68.342873
39.022556	473.391693
41.038948	130.003738
41.039089	240.119934
43.054615	95.70974
44.049179	134.464645
53.013412	75.585518
53.996834	40.736866
58.064789	146.849564
72.079475	91.354622
74.096519	89.138733
102.127579	235.411682
102.131149	52.160572
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433083
PEPMASS=276.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_diethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)N(CCO)CCO
INCHI=InChI=1S/C14H29NO4/c16-11-7-5-3-1-2-4-6-8-14(19)15(9-12-17)10-13-18/h16-18H,1-13H2
INCHIAUX=JKRKKDKSFJHFFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433083
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433083
SCANS=6712
20.34207	25.0
21.042669	29.0
22.5375	21.0
23.632526	84.0
37.887287	21.0
42.034294	73.0
43.00515	97.0
44.049202	114.0
44.051056	195.0
45.034389	85.0
45.366066	29.0
48.853855	23.0
53.001736	58.0
53.437214	25.0
55.040913	84.0
55.054482	385.079346
58.064281	62.0
67.055038	65.0
69.07029	975.097046
70.064949	2131.241211
70.10508	26.0
71.086281	135.0
75.466309	27.0
77.036095	85.0
78.084038	22.0
79.054008	277.0
81.068733	542.0
83.084366	659.686646
84.081024	42.0
86.061264	58.0
86.275581	21.0
88.065483	96.0
88.075516	7269.410156
88.244286	62.0
88.318459	29.0
88.372253	79.0
91.052925	161.0
93.069969	569.0
95.082527	59.0
95.087334	165.0
96.078941	117.0
97.063667	541.922974
97.099991	73.0
99.043365	51.0
100.075073	89.0
101.058563	114.0
106.025787	86.0
106.076584	94.0
106.086105	10564.036133
107.083794	384.0
107.091408	252.667831
111.079948	92.0
111.115654	164.0
114.091782	101.0
124.194519	31.0
126.091476	194.0
129.10318	21.0
129.12561	74.0
135.115616	346.0
137.190094	20.0
153.126083	321.0
154.981689	88.0
156.111328	54.0
175.230576	25.0
183.188309	22.0
196.169418	56.0
197.15184	49.0
215.162842	1268.0
217.021149	142.0
220.111572	79.0
228.19632	73.0
240.198318	57.0
251.328629	24.0
258.210846	907.18988
258.236267	48.0
275.186096	71.0
276.216614	45.0
276.223175	188.0
312.678711	30.0
393.962341	22.0
436.543335	20.0
513.946045	21.0
522.467224	21.0
532.084412	21.0
534.241821	25.0
589.678467	21.0
803.785156	22.0
846.63501	21.0
859.524841	27.0
870.156067	21.0
925.447754	22.0
967.641724	21.0
975.083313	20.0
982.862732	25.0
995.271301	24.0
1022.166504	29.0
1053.646729	41.0
1068.546387	21.0
1138.437134	25.0
1159.106689	21.0
1221.53418	25.0
1231.39563	21.0
1299.080566	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433084
PEPMASS=258.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)N1CCOCC1
INCHI=InChI=1S/C14H27NO3/c16-11-7-5-3-1-2-4-6-8-14(17)15-9-12-18-13-10-15/h16H,1-13H2
INCHIAUX=XDRDQRQQUFJHPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433084
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433084
SCANS=6714
41.037838	41.78558
43.055588	71.432571
44.013008	95.05777
46.065487	291.137756
55.055054	132.922318
57.070484	51.963066
67.053627	73.146713
69.068672	359.293732
69.071167	139.717392
72.044014	6439.883301
72.052315	58.932571
72.079468	71.895142
77.038498	119.645279
79.053947	111.201866
81.068703	90.090042
81.0718	105.711075
83.049583	54.196129
83.083717	356.092377
84.959915	42.17474
86.095711	185.249969
88.075317	121.62709
91.05394	83.368744
93.069595	151.655777
95.085251	158.263687
97.064285	155.512955
98.095123	46.655807
100.075523	368.603607
111.079544	110.005585
111.11554	211.729645
114.090576	917.959717
124.086159	46.613613
128.105972	656.204285
132.033783	50.639107
135.115921	391.085602
142.121399	630.552124
152.145752	65.556557
153.126511	225.922623
156.138168	97.206711
156.172913	51.411385
171.134277	70.6856
171.139709	49.39019
177.164948	54.196129
191.003342	106.417816
198.134583	32.628933
198.185089	2932.155518
200.093765	69.451065
207.029434	168.863419
216.196365	1067.44873
240.234406	888.054626
258.2052	66.773598
258.212311	74.149979
258.246124	611.383667
258.263916	24.693924
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433085
PEPMASS=290.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_indoline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)N1CCc2ccccc21
INCHI=InChI=1S/C18H27NO2/c20-15-9-5-3-1-2-4-6-12-18(21)19-14-13-16-10-7-8-11-17(16)19/h7-8,10-11,20H,1-6,9,12-15H2
INCHIAUX=HGEYMGSGIXCXCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433085
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433085
SCANS=6715
55.053993	408.5672
69.07074	470.345428
77.037956	618.104004
86.097626	95.584755
91.054588	541.370483
94.065208	172.94342
95.086548	115.049965
103.053635	392.39505
107.083168	124.358658
109.100098	161.202148
120.079948	17336.111328
146.059464	1821.3573
272.20401	2625.217773
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433086
PEPMASS=322.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NC12CC3CC(CC(C3)C1)C2
INCHI=InChI=1S/C20H35NO2/c22-9-7-5-3-1-2-4-6-8-19(23)21-20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18,22H,1-15H2,(H,21,23)
INCHIAUX=LEYBIFCXVNBNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433086
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433086
SCANS=6717
29.953434	24.0
38.64962	21.0
38.763798	33.0
61.380074	23.0
62.297958	23.0
67.054695	235.846161
68.60627	24.0
74.648216	42.0
77.038658	469.024628
77.053375	50.0
77.793068	47.0
79.051483	112.990227
79.054131	393.009766
80.065109	53.0
81.069542	418.725006
91.054596	165.0
91.149712	104.0
92.371735	24.0
93.069496	1662.784912
93.289062	38.0
104.724281	84.0
105.071159	200.809525
106.039955	56.0
107.08506	2230.042969
108.036552	62.0
119.082512	94.0
125.277657	64.0
132.491638	27.0
134.84491	42.0
135.035172	33.0
135.070724	29.0
135.115768	29598.923828
135.129211	76.0
135.418381	30.0
135.422974	27.0
135.466614	24.0
135.651566	27.0
135.674545	26.0
135.745819	25.0
135.821701	27.0
136.055222	26.0
136.111618	61.0
136.302765	37.0
136.512497	22.0
136.712006	32.0
152.138916	98.0
153.143387	88.0
156.034836	30.0
168.627487	33.0
169.123703	99.0
175.771637	21.0
182.767792	22.0
208.150269	26.0
216.38858	29.0
264.20993	25.0
303.484436	28.0
304.27005	88.0
305.188507	29.0
305.27298	65.0
322.277985	2154.831787
322.312683	79.0
323.156403	58.0
328.011353	30.0
340.739502	31.0
394.947815	21.0
428.168976	21.0
458.154144	29.0
475.101166	25.0
494.692474	21.0
500.787476	21.0
518.451416	28.0
556.093262	32.0
563.003906	30.0
613.568298	25.0
670.233337	28.0
687.325378	27.0
696.458435	25.0
720.601868	21.0
733.58252	22.0
739.580872	26.0
814.97583	31.0
874.447998	31.0
903.584473	22.0
999.23407	31.0
1001.652588	29.0
1002.455261	31.0
1013.402954	25.0
1038.28186	21.0
1109.543457	21.0
1117.59668	26.0
1149.763184	23.0
1279.584351	20.0
1295.806763	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433087
PEPMASS=347.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NCCc1c[nH]c2ccc(O)cc12
INCHI=InChI=1S/C20H30N2O3/c23-13-7-5-3-1-2-4-6-8-20(25)21-12-11-16-15-22-19-10-9-17(24)14-18(16)19/h9-10,14-15,22-24H,1-8,11-13H2,(H,21,25)
INCHIAUX=RNZCWGFBWDHKPP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433087
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433087
SCANS=6719
27.615192	31.0
40.816921	44.0
62.240368	36.0
63.639957	65.0
68.05983	85.0
69.069984	409.0
72.081703	100.0
74.094307	94.0
84.081009	69.0
85.876457	41.0
86.035622	52.0
93.069099	132.0
94.039627	129.0
95.086128	149.0
97.063034	75.0
102.055443	559.0
105.071938	108.0
106.069466	67.0
107.083946	153.0
107.087013	56.0
109.064545	102.0
111.078896	84.0
115.052521	446.146698
115.063385	73.0
116.820549	65.0
117.055672	168.0
117.061676	101.0
129.100571	945.342834
129.106537	54.0
129.937469	39.0
130.066101	150.0
130.108475	79.0
131.049133	119.0
132.079102	916.643494
132.092224	87.0
132.101303	73.0
133.050842	336.0
133.063553	115.0
135.113205	83.0
135.116638	84.0
142.065781	369.0
143.072769	241.0
145.052917	75.0
148.072998	169.0
154.21492	37.0
158.055283	82.0
158.062714	151.0
158.281113	34.0
159.068665	352.753754
159.643295	30.0
159.734314	33.0
159.987564	37.0
160.002533	31.0
160.024994	65.0
160.062454	92.0
160.074936	22832.65625
160.114883	35.0
160.239761	60.0
161.012558	32.0
161.137787	34.0
161.275589	39.0
162.091354	81.68
174.120819	75.0
177.101318	1512.422119
180.088577	47.0
185.096252	89.0
196.078201	33.0
199.183914	47.0
208.113342	60.0
209.082397	86.0
214.179428	94.0
214.186646	73.0
217.081558	92.0
218.149948	79.0
229.205002	72.0
241.806656	32.0
257.143311	78.0
269.613434	42.0
285.199463	58.0
287.212555	48.0
302.215637	48.0
306.37915	33.0
311.220062	84.0
312.207794	96.0
313.198822	79.0
329.223297	134.0
330.195221	49.0
330.208557	259.564514
330.212402	395.657715
338.593903	33.0
346.281403	116.0
346.309875	53.0
347.236938	384.436615
374.398987	33.0
545.638184	41.0
636.463745	32.0
668.553833	36.0
710.827576	36.0
713.273499	34.0
723.985779	32.0
818.393433	42.0
831.715759	31.0
846.45697	35.0
889.898254	39.0
957.088135	34.0
1007.087463	37.0
1099.032471	31.0
1099.833984	31.0
1145.11145	35.0
1246.160889	31.0
1280.915771	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433088
PEPMASS=324.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NCCc1ccc(O)c(O)c1
INCHI=InChI=1S/C18H29NO4/c20-13-7-5-3-1-2-4-6-8-18(23)19-12-11-15-9-10-16(21)17(22)14-15/h9-10,14,20-22H,1-8,11-13H2,(H,19,23)
INCHIAUX=AHXZZBBBNBVYFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433088
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433088
SCANS=6720
55.053986	343.501801
58.065651	172.255554
69.069817	457.601471
71.082382	63.784718
79.052498	47.215282
80.048889	130.506973
81.054115	82.88797
81.069885	308.129578
82.064148	403.161591
83.085602	267.930298
84.080673	892.523804
86.096031	1577.984375
91.055183	69.457405
92.049614	102.448639
93.069466	227.928772
94.04055	79.170364
95.085739	121.12133
96.045319	639.874939
97.065994	443.656219
101.05928	91.098602
107.013321	74.197212
107.036392	157.780594
107.046768	75.757874
107.08548	307.219391
109.101486	220.345917
110.058868	225.860947
111.067474	2029.541504
111.116692	208.924118
122.036499	193.118103
122.059639	1203.715088
124.036774	79.331963
124.076416	54.73103
135.116501	405.767181
137.058365	638.915405
139.061966	1982.171509
140.066666	135.108597
153.076248	103.161591
153.128098	264.687714
153.710938	36.672691
154.085068	30205.826172
154.234283	29.228704
155.069458	539.285645
156.148178	608.561768
180.065216	437.046478
222.114777	102.694885
236.129028	210.269501
306.209473	2385.044189
324.211853	104.363457
324.224823	187.880966
409.315674	53.699535
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433090
PEPMASS=414.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
INCHI=InChI=1S/C19H25F6NO2/c20-18(21,22)15-10-14(11-16(12-15)19(23,24)25)13-26-17(28)8-6-4-2-1-3-5-7-9-27/h10-12,27H,1-9,13H2,(H,26,28)
INCHIAUX=MIBRMJMOHHCCAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433090
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433090
SCANS=6722
41.037834	109.0
53.757912	107.0
55.054543	186.0
57.070091	46.0
67.054192	92.0
68.863129	125.0
69.069084	731.0
71.047501	101.0
71.050827	54.0
71.085709	437.310211
73.06427	56.0
79.054581	137.0
81.07019	352.0
83.049141	190.0
83.084091	172.0
83.086685	247.0
83.565163	46.0
83.837776	46.0
84.787247	55.0
93.070747	479.82901
95.085266	776.0
97.063553	712.714294
98.057983	76.0
100.111542	86.0
105.069878	90.0
107.084846	1061.0
109.101189	424.307343
109.104691	114.0
111.08065	674.689331
111.106926	73.0
111.11673	997.397583
111.861153	37.0
115.073921	75.0
119.082169	262.0
123.11705	93.0
125.133469	200.0
129.069489	38.0
129.09079	137.0
129.100876	84.0
129.12442	106.0
129.128906	88.0
135.114975	2998.129883
138.029144	58.0
139.032501	123.0
140.052322	65.0
146.065872	69.0
153.118958	104.0
153.126404	2179.641602
158.032883	65.0
163.673874	40.0
177.032364	352.633087
187.015366	46.0
190.060974	65.0
202.047379	112.0
205.026001	92.0
205.085358	93.0
207.023193	205.069763
209.039307	148.0
212.529129	89.0
216.195572	69.0
220.977463	39.0
221.042007	88.0
225.036865	68.0
225.288559	37.0
227.029785	14027.205078
227.046295	126.0
228.039047	238.0
228.069519	40.0
229.064514	71.0
241.044754	190.0
244.045135	122.0
244.056824	4771.690918
245.614304	37.0
270.072021	84.0
277.12735	39.0
278.059448	69.0
278.06604	67.0
283.151794	90.0
284.207092	90.0
296.095795	41.0
298.064148	70.0
298.070282	210.0
298.095825	107.0
298.107727	42.0
303.120148	39.0
312.082916	549.796204
312.085754	612.132324
312.118774	57.0
313.076477	61.0
326.078918	73.0
326.08783	58.0
326.102203	1536.277832
340.113495	1312.171753
340.504608	51.0
354.130676	434.192688
354.138519	217.307312
354.173889	77.0
354.409729	40.0
355.15683	75.0
376.176392	103.0
379.230957	47.0
396.180573	8660.421875
396.195831	60.0
396.214661	92.0
397.111511	73.0
397.154785	42.0
413.254944	65.0
413.283966	91.0
414.192169	600.917053
414.236328	76.0
415.132385	42.0
804.137207	37.0
1160.665161	37.0
1163.399536	39.0
1268.037842	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433091
PEPMASS=296.205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NCc1ccc(F)cc1
INCHI=InChI=1S/C17H26FNO2/c18-16-11-9-15(10-12-16)14-19-17(21)8-6-4-2-1-3-5-7-13-20/h9-12,20H,1-8,13-14H2,(H,19,21)
INCHIAUX=TZQDWAOIGHXZGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433091
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433091
SCANS=6723
55.054554	187.147491
67.053764	219.183105
69.070068	383.049164
79.054291	335.606873
81.069344	304.779724
83.029343	3242.200928
85.064491	112.661034
89.038956	210.73056
91.05323	157.681396
93.069992	397.284821
95.047966	70.572884
95.085556	539.54126
97.06559	282.339569
99.078667	161.225464
105.070755	86.901672
107.084808	519.877747
109.044685	70070.96875
109.097687	62.181736
111.080544	198.293259
123.116951	85.145767
125.096512	50.349144
126.070473	2459.258545
135.115433	1049.95813
137.094269	93.077972
151.110184	198.038986
153.127197	615.219055
161.129105	92.213562
221.152771	111.923759
277.216431	72.325333
277.223022	29.776262
278.194611	1495.111938
278.22229	191.45256
295.223694	251.605148
295.236053	280.454193
296.233673	128.835602
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433092
PEPMASS=278.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)NCc1ccccc1
INCHI=InChI=1S/C17H27NO2/c19-14-10-5-3-1-2-4-9-13-17(20)18-15-16-11-7-6-8-12-16/h6-8,11-12,19H,1-5,9-10,13-15H2,(H,18,20)
INCHIAUX=DOYUBKOQONCHLL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433092
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433092
SCANS=6724
55.053467	331.611389
63.022774	62.926777
65.038246	1846.260864
67.053459	142.405029
69.069145	577.205139
81.07032	159.58168
83.084198	243.400436
83.086433	372.399933
91.013168	55.235367
91.0261	32.051716
91.05439	91124.890625
91.065941	285.090149
91.789719	32.525856
93.07016	536.271729
97.064598	477.18103
105.070686	236.448044
107.084984	380.587372
108.080399	5158.615723
109.098579	145.33551
109.10321	160.483734
111.116135	354.9263
123.043663	102.245773
133.100281	97.702515
135.111694	80.318993
135.116501	1350.875732
149.023575	809.637024
152.144165	58.681004
153.127426	594.275635
156.135971	581.339417
176.105515	281.56427
182.154037	122.01281
190.117172	172.366119
190.125336	58.689705
204.138809	256.124451
235.169418	232.851196
260.203247	2102.945312
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433093
PEPMASS=282.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)Nc1ccc(F)cc1
INCHI=InChI=1S/C16H24FNO2/c17-14-9-11-15(12-10-14)18-16(20)8-6-4-2-1-3-5-7-13-19/h9-12,19H,1-8,13H2,(H,18,20)
INCHIAUX=GMDGDHSAMUIHCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433093
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433093
SCANS=6725
41.03833	285.430603
43.053608	171.578781
55.017185	53.389774
55.053844	902.102417
55.056145	115.735733
57.068871	154.110168
65.037621	90.043678
65.038391	140.864456
67.053444	435.364899
67.988472	131.716217
69.033234	43.580833
69.069649	3723.794922
69.096809	42.10054
71.048721	457.663605
71.085587	268.459015
73.06459	99.045677
74.015633	218.113251
77.037773	397.874084
79.054085	643.656677
81.069344	789.432983
83.029221	2257.52002
83.049446	284.208893
83.085297	1877.114624
85.064178	220.495789
85.100449	225.936768
86.096489	265.076355
90.033745	37.799015
91.054138	414.724579
92.049042	1248.9104
93.069878	1871.694458
95.029465	801.317139
95.083481	243.636444
95.085175	728.106384
97.064499	2057.125488
99.079994	92.409485
101.060051	161.789886
105.069252	127.225395
107.085342	1555.234619
109.076546	63.152943
109.099953	733.733093
109.10556	43.854061
110.039528	17949.935547
110.048584	134.801254
110.053307	50.567551
111.047539	247.042221
111.080513	744.610107
111.115891	1607.730591
112.055115	10351.113281
112.062134	109.329712
123.034195	174.144043
123.116135	52.724888
124.055183	355.026154
135.115707	2600.087646
135.119644	261.548737
136.050797	31.787695
138.033737	10814.419922
138.067764	56.119961
148.05394	83.741447
150.068787	47.289574
152.086746	122.227516
153.126221	991.650391
154.064713	169.284943
164.086792	120.374603
166.065308	740.98938
166.101761	95.56768
178.102158	49.252468
180.081146	1717.916626
180.117828	74.541878
192.116455	46.647301
194.097458	1991.44519
208.113174	1377.344971
220.148972	68.980537
222.129425	626.128662
222.166763	405.826904
237.161407	52.663315
246.165375	110.043106
246.169144	81.915833
264.177948	2041.961182
282.193665	47.201576
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433095
PEPMASS=280.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)Nc1ccc(O)cc1
INCHI=InChI=1S/C16H25NO3/c18-13-7-5-3-1-2-4-6-8-16(20)17-14-9-11-15(19)12-10-14/h9-12,18-19H,1-8,13H2,(H,17,20)
INCHIAUX=VNQPJHDHZSRWAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433095
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433095
SCANS=6727
41.03838	164.114136
55.054321	682.828186
65.039223	137.684982
67.053703	185.996201
69.069839	1095.142334
77.038017	165.88623
79.054184	494.972809
80.049057	288.944122
81.069992	248.285614
83.0858	527.745667
91.052734	126.342216
92.049553	1202.626953
93.033958	486.272156
93.069778	882.391235
95.085266	237.114685
97.063972	497.51535
105.071228	98.714394
107.085678	441.988281
108.044273	443.596558
109.100739	328.900513
110.059845	13360.183594
111.079613	201.772491
135.117111	502.652557
136.038239	503.343842
149.022919	411.030151
153.126831	279.829987
244.170212	90.941971
262.178131	118.456535
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433096
PEPMASS=264.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)Nc1ccccc1
INCHI=InChI=1S/C16H25NO2/c18-14-10-5-3-1-2-4-9-13-16(19)17-15-11-7-6-8-12-15/h6-8,11-12,18H,1-5,9-10,13-14H2,(H,17,19)
INCHIAUX=REDJZNGLIPOIIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433096
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433096
SCANS=6729
31.988363	46.915871
39.022903	198.201706
41.038277	486.307922
41.04414	53.375542
50.014767	69.318756
51.022224	387.323364
53.037807	241.530624
54.947769	50.122227
55.006809	32.939621
55.017834	203.328842
55.053905	2243.137695
55.062855	28.4165
57.069534	134.715622
65.038055	667.036377
67.05407	1125.367676
69.069687	5371.865234
69.075562	102.412308
69.080292	25.026091
71.047058	111.468407
71.049629	279.001251
71.085426	317.426605
73.062592	69.484146
77.015511	66.736397
77.038338	15194.244141
78.03347	55.433441
79.054382	1320.326904
81.069908	1533.960693
81.07663	65.467575
83.049255	794.999146
83.08522	2855.229248
85.065193	125.757988
85.101509	552.055481
85.103981	55.672775
87.079597	48.227341
91.054581	885.284119
91.065651	56.613365
92.037338	17.680277
92.049675	11179.72168
92.057907	67.101776
92.062584	82.866653
93.045685	60.52829
93.051826	104.313843
93.070259	2378.065186
93.86676	42.456703
93.993233	62.414829
94.011963	47.062653
94.018547	32.012245
94.053505	60.583992
94.065269	49474.601562
94.078117	59.721439
94.160477	60.643623
94.722565	22.192986
95.048775	174.515656
95.071777	78.278969
95.0858	1095.302124
95.092369	43.763584
97.06485	3230.594727
97.100105	105.143311
99.079849	87.253471
101.060173	228.778366
103.052689	87.32074
104.048904	50.647915
105.044136	199.72084
105.069267	139.877747
106.065048	430.79126
107.085068	2338.20874
109.101501	790.863098
109.102264	275.284515
111.08036	983.651978
111.088226	35.617531
111.116325	1315.404663
115.074455	64.203094
117.056091	77.276489
118.066238	142.161407
120.043716	18339.958984
120.079025	97.951469
120.08815	25.774752
125.131912	96.821068
130.06308	105.110168
132.07959	154.429398
133.100845	98.555008
134.093979	63.810551
135.115952	2764.045898
136.076126	86.896088
136.122498	58.516285
143.079041	31.822495
144.08046	73.341042
148.073944	853.378784
148.113205	69.766342
149.115784	52.818329
153.126648	1046.515503
158.095505	101.556885
160.111847	73.061638
162.090149	2960.095703
162.124954	46.612564
174.12674	110.882851
176.106277	1774.172363
186.126083	138.033844
190.122391	1620.155884
190.158173	69.061653
202.156158	37.976479
204.136032	415.370514
204.141312	258.388824
204.174347	586.172302
228.176193	154.164856
246.187164	2789.566162
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433097
PEPMASS=281.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)Nc1ncccc1O
INCHI=InChI=1S/C15H24N2O3/c18-12-7-5-3-1-2-4-6-10-14(20)17-15-13(19)9-8-11-16-15/h8-9,11,18-19H,1-7,10,12H2,(H,16,17,20)
INCHIAUX=XASJNKOFWSDHMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433097
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433097
SCANS=6731
66.033386	955.313599
81.070328	81.351738
94.028801	7336.037109
107.086617	310.593903
111.054749	124689.132812
112.050362	276.383484
123.090088	695.424988
245.166733	4568.510254
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433099
PEPMASS=199.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4,4'-triethylenedipiperidine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C1(CCCC2=CC=NC=C2)=CC=NC=C1
INCHI=InChI=1S/C13H14N2/c1(2-12-4-8-14-9-5-12)3-13-6-10-15-11-7-13/h4-11H,1-3H2
INCHIAUX=OGNCVVRIKNGJHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433099
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433099
SCANS=6734
21.039391	45.0
25.65538	24.0
37.862732	25.0
40.021862	25.0
42.698677	33.0
50.785965	27.0
51.502876	35.0
54.721783	28.0
55.054382	153.0
67.05529	81.0
69.068253	73.0
72.043411	80.0
74.097748	255.0
74.144653	25.0
74.620338	25.0
77.039764	56.0
79.054909	201.0
79.806877	24.0
80.948868	67.0
81.034111	84.0
81.069969	348.0
83.085922	239.890076
84.960167	171.0
85.065697	94.0
91.054604	251.0
95.083618	92.0
96.078087	72.0
97.102036	75.0
98.974716	81.0
99.095482	93.0
100.072166	83.0
109.103668	99.0
113.107964	166.0
114.986053	113.0
116.929245	139.0
116.932449	54.0
117.010345	67.0
117.10321	128.0
120.924156	101.0
120.951279	98.0
122.647751	27.0
123.038147	56.0
124.109703	106.0
128.103836	123.0
128.107178	67.0
128.116119	109.0
129.068253	77.0
130.083542	83.0
134.943329	104.0
139.028854	80.0
140.882431	87.0
147.340836	32.0
151.456772	30.0
153.047974	52.0
154.134308	174.0
157.888855	62.0
158.976776	53.0
174.699081	37.0
180.027359	29.0
181.115509	803.0
181.125198	52.0
181.74852	31.0
183.091827	76.0
196.106842	81.0
198.183533	302.820007
200.105042	105.0
218.623322	27.0
235.082397	33.0
265.247803	24.0
266.694427	31.0
280.046265	25.0
282.316254	25.0
293.352234	29.0
304.963196	28.0
308.320251	27.0
315.793945	30.0
316.048248	30.0
317.373962	27.0
337.398529	29.0
357.083954	34.0
357.824493	25.0
392.723328	25.0
406.750031	25.0
426.545197	31.0
514.041809	45.0
553.481079	26.0
555.200073	28.0
562.488892	24.0
564.106995	29.0
589.254028	31.0
589.464844	38.0
595.483215	27.0
602.558716	25.0
643.592163	25.0
726.73175	25.0
782.548218	27.0
930.487915	35.0
964.792236	29.0
1000.506958	25.0
1011.87384	25.0
1050.592896	25.0
1057.354614	25.0
1153.197632	25.0
1230.639282	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433100
PEPMASS=334.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C
INCHI=InChI=1S/C21H35NO2/c1-6-7-8-9-14-22-20(23)21(4,5)13-10-15-24-19-16-17(2)11-12-18(19)3/h11-12,16H,6-10,13-15H2,1-5H3,(H,22,23)
INCHIAUX=NHOZWQOPOLBTHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433100
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433100
SCANS=6735
26.212107	102.0
27.345549	21.0
33.655918	23.0
38.833603	48.0
40.802765	31.0
41.038822	71.0
43.052727	75.0
47.172375	29.0
51.005589	34.0
53.863911	23.0
55.054203	516.0
57.039108	29.0
57.069798	503.107025
58.065319	50.0
72.080269	99.0
73.084778	67.0
75.201042	44.0
80.406502	23.0
83.085068	2221.137207
85.099808	1024.971191
85.10144	1254.028809
86.061333	301.0
89.060287	57.0
93.069275	75.0
93.396988	26.0
99.699448	22.0
101.082413	55.0
102.129631	101.0
102.805763	23.0
102.848785	24.0
105.069923	130.0
107.048203	79.0
110.096283	216.0
111.080925	60.0
123.079742	53.0
127.870544	37.0
128.072571	27.0
128.106064	1212.635742
128.140686	78.0
128.144043	40.0
135.077469	67.0
137.908478	21.0
142.158127	634.0
146.058563	33.0
151.096359	127.0
161.093689	110.0
168.13179	88.0
170.150284	77.0
171.162109	58.0
171.17244	56.0
172.167877	93.0
184.205704	183.0
195.722916	23.0
198.183548	58.0
203.481567	70.0
205.154266	49.0
205.162354	167.0
210.641418	21.0
211.933655	79.0
211.949448	31.0
212.154922	41.0
212.167862	107.0
212.17804	77.0
212.182297	103.0
212.201065	54235.820312
212.213852	170.0
212.222473	25.0
212.453964	48.0
213.020981	25.0
213.152054	42.0
213.16069	25.0
213.241379	39.0
213.306213	30.0
213.398453	44.0
213.604614	41.0
213.991272	50.0
215.227142	28.0
222.216705	44.0
226.594742	25.0
230.165939	74.0
233.15448	33.0
245.921494	23.0
297.51059	21.0
305.19931	22.0
328.685638	31.0
330.410492	25.0
394.865295	21.0
429.799469	21.0
432.47287	21.0
466.697662	27.0
500.217834	22.0
504.532257	33.0
661.997192	22.0
824.97168	23.0
953.806458	40.0
1039.617432	29.0
1054.696777	26.0
1069.487549	21.0
1163.900391	24.0
1175.075317	24.0
1177.525269	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433101
PEPMASS=400.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)ccc1O
INCHI=InChI=1S/C24H33NO4/c1-17-7-8-18(2)21(15-17)29-14-6-12-24(3,4)23(27)25-13-11-19-9-10-20(26)22(16-19)28-5/h7-10,15-16,26H,6,11-14H2,1-5H3,(H,25,27)
INCHIAUX=OMCMLJAVIFQHKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433101
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433101
SCANS=6737
83.082336	114.322578
108.077843	9389.496094
136.072083	4303.196777
136.077286	169.356705
150.087738	2877.260498
273.147766	2098.019531
400.249054	5651.666992
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433102
PEPMASS=370.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
INCHI=InChI=1S/C23H31NO3/c1-17-7-8-18(2)21(15-17)27-14-6-13-23(3,4)22(25)24-16-19-9-11-20(26-5)12-10-19/h7-12,15H,6,13-14,16H2,1-5H3,(H,24,25)
INCHIAUX=PFOHFSCOAHKGQH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433102
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433102
SCANS=6738
24.151804	21.0
24.537369	21.0
35.813641	31.0
37.757771	21.0
46.198223	27.0
50.250885	21.0
55.05349	65.0
67.054482	47.0
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77.037331	400.0
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83.084656	301.852631
91.055344	632.248962
96.100334	21.0
103.058014	46.0
106.041519	170.0
116.614731	69.0
120.689919	55.0
121.064011	20379.140625
121.077187	75.0
121.605392	27.0
121.792603	28.0
121.96579	32.0
122.069374	282.0
126.896179	29.0
128.106583	636.0
143.41864	29.0
153.091934	66.0
155.104279	90.0
161.089935	44.0
161.09494	41.0
174.134857	88.0
175.111435	84.0
185.120087	64.0
205.157089	28.0
235.211014	21.0
248.165924	1266.0
249.176926	49.0
255.627365	21.0
258.230621	78.0
268.253265	21.0
344.179596	33.0
351.238831	44.0
363.993073	22.0
369.296082	63.0
370.206757	33.0
371.283905	79.0
371.293396	40.0
451.632782	21.0
452.419403	23.0
530.194458	28.0
550.796387	23.0
723.543457	21.0
901.93927	21.0
949.563477	22.0
969.195007	22.0
1051.10144	27.0
1120.130859	24.0
1180.699707	21.0
1185.590088	24.0
1231.314331	30.0
1257.084717	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433103
PEPMASS=400.251
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_3,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1OC
INCHI=InChI=1S/C24H33NO4/c1-17-8-9-18(2)21(14-17)29-13-7-12-24(3,4)23(26)25-16-19-10-11-20(27-5)22(15-19)28-6/h8-11,14-15H,7,12-13,16H2,1-6H3,(H,25,26)
INCHIAUX=ARADXCROLOEGHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433103
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433103
SCANS=6740
77.038162	354.758606
78.046349	365.41687
79.05349	113.359871
80.061424	185.037567
83.085342	553.628052
89.03933	105.281059
91.054413	1052.348022
105.033295	748.564575
107.048431	3543.199707
118.040421	285.156036
128.1064	1276.419312
133.026947	66.521667
135.04306	1014.631897
135.079269	89.55056
151.002075	46.971107
151.018448	76.544785
151.040634	88.092575
151.05751	91.263725
151.064438	98.005775
151.074051	98756.507812
151.088745	151.321518
151.669052	56.533226
205.155365	172.880737
219.175156	33.226162
233.157867	68.446548
278.177277	2709.087646
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433105
PEPMASS=338.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_3-(methylthio)propylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CSCCCNC(=O)C(C)(C)CCCOc1cc(C)ccc1C
INCHI=InChI=1S/C19H31NO2S/c1-15-8-9-16(2)17(14-15)22-12-6-10-19(3,4)18(21)20-11-7-13-23-5/h8-9,14H,6-7,10-13H2,1-5H3,(H,20,21)
INCHIAUX=KHVBHSHGZSOCOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433105
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433105
SCANS=6743
55.054161	4729.981445
57.070168	90.958771
61.009804	1106.991821
79.053268	54.718037
83.08535	8213.34668
89.04203	16312.811523
105.070045	537.377319
107.08416	150.340607
112.111565	82.297745
113.093079	74.005394
116.054558	52.234055
121.0634	76.607056
123.075592	149.648102
123.078896	218.473801
127.098946	217.985474
129.070862	53.589806
129.089478	136.757507
133.099915	279.736847
135.079437	515.178162
137.092636	60.929253
140.107224	381.770447
155.04892	212.209244
168.136932	1173.977783
170.154175	279.402954
205.162308	92.493279
216.113953	50.56636
216.129425	41.97646
216.14241	28628.527344
290.21106	265.749786
290.218994	79.698441
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433106
PEPMASS=278.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(C)C)c1
INCHI=InChI=1S/C17H27NO2/c1-13-8-9-14(2)15(12-13)20-11-7-10-17(3,4)16(19)18(5)6/h8-9,12H,7,10-11H2,1-6H3
INCHIAUX=NKVGTLFQWYCXMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433106
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433106
SCANS=6744
32.438179	107.0
39.023682	224.0
41.038616	324.0
43.053486	280.0
44.048958	402.0
45.057159	296.0
46.065189	703.205017
51.770885	105.0
52.361092	155.0
53.482967	111.0
55.017654	241.0
55.054077	7256.0
56.012589	940.342468
56.049179	640.0
57.009304	114.0
58.038258	128.0
58.065899	127.0
58.256447	109.0
63.747326	106.0
65.038666	113.0
66.942223	110.0
67.915276	111.0
68.43177	124.0
69.031647	201.0
69.034676	556.0
69.056778	104.0
69.068985	410.0
69.997139	111.0
70.064766	464.0
71.049744	365.0
71.072273	472.0
71.993172	107.0
72.001404	265.0
72.014946	109.0
72.028	205.0
72.036011	221.0
72.038132	327.0
72.044189	164715.0
72.054298	245.0
72.081223	1188.0
72.268906	170.0
72.279518	173.0
72.830177	143.0
74.060181	4489.172852
79.053505	263.0
81.070839	168.0
83.034882	119.0
83.046883	146.16069
83.04995	128.83931
83.085304	25433.476562
84.078751	150.0
84.082115	316.0
85.063728	222.0
86.096184	17674.568359
87.040855	122.0
87.067551	5246.667969
93.070801	332.0
96.055923	225.0
96.080025	111.0
97.065681	189.0
98.060852	193.0
98.096199	618.0
99.105125	216.0
100.075653	5559.271973
100.081848	133.0
100.112091	1835.427979
103.053627	214.0
105.069016	832.866333
107.085075	143.0
108.054337	166.0
111.080437	1550.205811
112.07473	1235.452026
112.082474	156.0
112.086655	151.0
112.109634	164.0
113.084106	235.0
113.094818	164.0
113.097969	166.0
114.090904	2450.607422
122.09549	110.0
123.07962	1722.031982
126.089981	919.975098
126.093674	426.562714
128.10495	208.0
128.142136	1985.931641
129.147018	280.0
133.098587	277.419128
133.101898	136.580872
135.079559	816.556396
140.103455	514.991638
140.109085	159.008347
141.113144	2270.984863
146.071716	483.0
149.095016	165.0
156.016907	134.0
156.092529	183.495056
156.116196	105.0
156.118484	168.0
156.127396	1906.860596
156.13736	444725.0
156.153275	17434.0
156.415939	111.0
156.467728	1479.0
156.479523	1203.661133
156.48436	1015.338928
157.130142	126.0
157.147095	111.0
161.096161	1233.823608
205.15683	140.133331
278.218109	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433107
PEPMASS=422.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C24H30F3NO2/c1-17-7-8-18(2)21(15-17)30-14-6-13-23(3,4)22(29)28(5)16-19-9-11-20(12-10-19)24(25,26)27/h7-12,15H,6,13-14,16H2,1-5H3
INCHIAUX=CGCMMKDNOVUUNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433107
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433107
SCANS=6746
37.194225	22.0
38.807785	25.0
42.033348	85.0
56.056759	111.0
73.781479	22.0
88.881538	28.0
89.060287	79.0
146.97937	100.0
147.069092	21.0
166.083389	71.0
168.559387	35.0
171.1492	88.0
203.042664	58.0
210.501099	32.0
221.057709	33.0
224.37822	37.0
234.157471	64.0
235.029465	48.0
258.974792	22.0
270.333893	21.0
301.926178	22.0
321.142517	125.0
321.153778	66.0
326.951019	21.0
363.998718	25.0
373.263702	50.0
375.048126	48.0
384.287323	57.0
386.687469	24.0
407.197876	37.0
421.23349	377.072632
422.232544	4389.500977
422.259705	109.0
422.284973	65.0
424.083221	26.0
441.60379	30.0
473.047302	21.0
560.709534	36.0
795.78833	31.0
912.35675	22.0
1087.39209	27.0
1119.685181	35.0
1132.601074	29.0
1183.936157	25.0
1209.640869	21.0
1232.883179	23.0
1243.207642	23.0
1296.210449	21.0
1298.808472	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433108
PEPMASS=338.237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_diethanolamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N(CCO)CCO)c1
INCHI=InChI=1S/C19H31NO4/c1-15-6-7-16(2)17(14-15)24-13-5-8-19(3,4)18(23)20(9-11-21)10-12-22/h6-7,14,21-22H,5,8-13H2,1-4H3
INCHIAUX=CRPOAUVZWPWTTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433108
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433108
SCANS=6747
55.054539	1018.00647
83.085243	2498.879883
135.078339	175.412292
292.221039	381.050354
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433109
PEPMASS=319.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_piperazine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCNCC2)c1
INCHI=InChI=1S/C19H30N2O2/c1-15-6-7-16(2)17(14-15)23-13-5-8-19(3,4)18(22)21-11-9-20-10-12-21/h6-7,14,20H,5,8-13H2,1-4H3
INCHIAUX=IRDPDVBYDOUXDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433109
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433109
SCANS=6749
70.065536	238.67453
72.080185	702.202698
73.076279	235.994308
85.075417	291.421997
87.090034	482.266083
87.093582	180.643539
111.091393	215.259277
142.111557	31.0
142.132919	45763.863281
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433110
PEPMASS=320.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2CCOCC2)c1
INCHI=InChI=1S/C19H29NO3/c1-15-6-7-16(2)17(14-15)23-11-5-8-19(3,4)18(21)20-9-12-22-13-10-20/h6-7,14H,5,8-13H2,1-4H3
INCHIAUX=GQUFOVOIDAMTKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433110
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433110
SCANS=6750
55.054394	1233.821045
56.049461	81.520355
69.069649	137.840332
70.064217	117.519722
71.048393	138.759537
72.07959	233.404343
81.069862	98.719673
83.085464	5148.92627
83.097534	58.120441
85.064613	63.880409
85.10025	402.119812
110.095688	865.924377
111.079597	806.467529
111.086456	92.680023
113.095871	66.799828
128.106277	2116.264404
135.079742	152.919632
154.12178	1746.898315
190.998962	106.600937
198.148788	17833.083984
199.131226	31.720102
205.157715	171.680237
233.15564	122.96035
259.208069	73.67939
273.153534	41.759968
320.223389	40.559795
320.234192	54.999786
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433111
PEPMASS=354.214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=O)c2ccccc2)c1
INCHI=InChI=1S/C22H27NO3/c1-16-11-12-17(2)19(15-16)26-14-8-13-22(3,4)21(25)23-20(24)18-9-6-5-7-10-18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,23,24,25)
INCHIAUX=XEMIDYXBOUUFNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433111
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433111
SCANS=6751
23.032366	29.0
27.380131	32.0
34.645336	25.0
46.510597	38.0
47.880466	54.0
53.038681	86.0
55.052616	227.0
55.054871	415.0
55.058048	108.0
55.07196	25.0
55.140808	28.0
56.043465	32.0
62.990665	173.0
77.004265	138.0
82.065018	71.0
83.028687	69.0
83.07814	25.0
83.085518	3891.358398
84.045921	122.0
86.059601	73.0
86.956192	73.0
87.025208	88.0
87.027969	73.0
91.052025	39.0
98.060081	67.0
105.036476	1778.475586
105.042625	91.0
105.047684	40.0
107.617554	29.0
108.055038	77.0
110.097328	86.0
111.079636	357.47757
111.081665	310.52243
112.074089	395.40976
112.111588	908.0
112.115906	75.0
113.874702	32.0
118.074684	58.0
122.061699	55.0
122.811714	26.0
123.078651	88.0
125.120804	86.0
126.08963	511.0
126.09388	86.0
131.04747	65.0
131.80191	26.0
133.10321	62.0
135.079544	193.0
140.105881	2415.41333
140.14444	100.0
143.082092	74.0
153.117569	81.0
158.803909	33.0
160.104645	31.0
161.094955	120.0
165.551041	29.0
166.121552	82.0
168.137039	6897.649414
168.213684	38.0
169.150452	35.0
170.067932	75.0
170.152863	71.0
205.157959	212.0
205.162704	154.0
213.126129	104.0
214.126236	212.376343
217.111603	64.0
219.945663	28.0
232.13739	3338.150146
233.13382	164.0
233.152191	157.0
233.180099	77.0
241.552872	29.0
246.181519	52.0
253.498962	25.0
255.17955	75.0
281.724731	25.0
290.213928	7163.256348
290.233002	160.0
291.207306	211.0
292.197479	62.0
292.946808	42.0
335.220032	73.0
348.55722	29.0
353.183105	56.0
353.228027	204.113434
353.236115	90.886559
354.217651	112.0
354.250092	45.0
436.843903	25.0
471.711365	27.0
497.340118	29.0
506.073669	35.0
535.530701	26.0
556.351501	27.0
561.553284	27.0
586.213867	26.0
625.056885	30.0
643.714844	27.0
646.303406	36.0
653.696594	33.0
653.853027	27.0
664.255981	34.0
686.742554	31.0
703.749023	27.0
747.953003	29.0
750.683594	31.0
798.825012	32.0
829.202332	30.0
829.577393	26.0
898.871826	33.0
1055.680664	35.0
1162.541016	30.0
1164.934082	35.0
1209.139893	32.0
1253.250244	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433113
PEPMASS=384.293
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC23CC4CC(CC(C4)C2)C3)c1
INCHI=InChI=1S/C25H37NO2/c1-17-6-7-18(2)22(10-17)28-9-5-8-24(3,4)23(27)26-25-14-19-11-20(15-25)13-21(12-19)16-25/h6-7,10,19-21H,5,8-9,11-16H2,1-4H3,(H,26,27)
INCHIAUX=AKWZWMSGGGEKPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433113
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433113
SCANS=6754
43.054703	78.969147
55.053879	234.76442
67.054398	649.268494
69.070763	88.0
77.038094	803.119263
79.054108	3616.50708
81.069771	975.896057
83.085449	2015.550293
91.054031	769.090149
93.070168	7462.522949
105.069946	177.783646
107.085182	7395.011719
108.08667	130.790436
126.09063	331.234619
128.10527	1912.956787
133.099564	269.746338
135.052231	90.556755
135.060959	76.969025
135.100815	439.525513
135.115662	172472.015625
135.129791	829.11438
135.230072	32.31958
135.392334	40.886616
135.423569	201.311615
135.437286	219.505203
136.271652	33.628872
136.320572	36.793804
161.094208	201.98996
203.140198	222.16893
205.159378	878.384277
233.154709	1332.585571
248.167328	1357.549316
262.063599	39.731972
262.143494	31.309294
262.193756	161.073181
262.203003	277.202148
262.218445	89448.0625
262.237793	353.263672
262.646942	42.278316
262.666046	132.0
383.280975	383.042053
384.292908	7147.052734
384.315857	99.535942
385.279266	71.618584
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433114
PEPMASS=306.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCC(C)C)c1
INCHI=InChI=1S/C19H31NO2/c1-14(2)13-20-18(21)19(5,6)10-7-11-22-17-12-15(3)8-9-16(17)4/h8-9,12,14H,7,10-11,13H2,1-6H3,(H,20,21)
INCHIAUX=GGGWUGQRKGQQQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433114
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433114
SCANS=6756
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183.830887	65.0
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184.142715	66.0
184.15477	132.0
184.16922	64451.820312
184.306107	42.0
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184.8517	47.0
184.999283	54.0
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186.040833	30.0
186.129654	35.0
186.454224	27.0
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230.1884	32.0
233.153931	119.0
284.661987	30.0
307.231476	79.0
351.621704	33.0
485.468658	42.0
563.868042	29.0
590.248413	29.0
706.660034	54.0
749.613403	28.0
763.922607	27.0
1079.481079	27.0
1135.980591	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433115
PEPMASS=320.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCC(C)C)c1
INCHI=InChI=1S/C20H33NO2/c1-15(2)10-12-21-19(22)20(5,6)11-7-13-23-18-14-16(3)8-9-17(18)4/h8-9,14-15H,7,10-13H2,1-6H3,(H,21,22)
INCHIAUX=HTEVQYJJDFJHOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433115
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433115
SCANS=6758
24.536045	82.908691
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84.04425	85.786636
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111.079811	985.62915
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121.099991	75.0
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128.11409	93.822716
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142.121094	188.242706
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146.10704	77.936302
149.058487	124.399117
149.091736	217.911819
156.137817	2278.479736
157.143555	881.11084
161.094559	1653.508911
162.099518	165.63797
163.147507	76.722939
165.127502	76.850334
168.138565	364.100677
170.152283	106.339592
170.190598	1620.990234
178.092041	109.249443
183.162399	170.853073
197.934982	92.363029
198.076553	79.120522
198.092407	87.967415
198.107986	345.693115
198.120697	155.662369
198.135849	234.293213
198.167664	895.207214
198.173386	1317.31897
198.185089	1041204.125
198.202896	52784.777344
198.415833	476.131439
198.499115	335.341431
198.527313	412.995575
198.547073	429.513611
198.557312	2774.961914
198.576035	378.764343
199.169189	118.321609
205.157288	897.018494
206.167404	74.972382
219.172668	86.900223
233.190109	79.936302
319.22757	443.037201
320.222595	374.525269
320.240753	233.734528
320.259491	477.105194
321.133972	87.736748
321.185547	118.666199
321.240448	80.096542
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433116
PEPMASS=409.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_serotonin [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCc2c[nH]c3ccc(O)cc23)c1
INCHI=InChI=1S/C25H32N2O3/c1-17-6-7-18(2)23(14-17)30-13-5-11-25(3,4)24(29)26-12-10-19-16-27-22-9-8-20(28)15-21(19)22/h6-9,14-16,27-28H,5,10-13H2,1-4H3,(H,26,29)
INCHIAUX=AJCNEEAHERWVCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433116
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433116
SCANS=6760
42.021832	100.0
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287.141144	52.0
287.157867	62.0
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290.208984	56.0
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357.180908	41.0
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409.29187	77.0
409.30423	117.222221
409.412811	46.0
425.484253	33.0
519.006348	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433118
PEPMASS=386.236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCCc2ccc(O)c(O)c2)c1
INCHI=InChI=1S/C23H31NO4/c1-16-6-7-17(2)21(14-16)28-13-5-11-23(3,4)22(27)24-12-10-18-8-9-19(25)20(26)15-18/h6-9,14-15,25-26H,5,10-13H2,1-4H3,(H,24,27)
INCHIAUX=GFWCMACANCFZFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433118
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433118
SCANS=6763
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715.933289	29.0
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885.065735	37.0
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1024.831299	48.0
1062.294678	33.0
1186.86438	65.0
1205.869141	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433119
PEPMASS=408.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCc2ccc(C(F)(F)F)cc2)c1
INCHI=InChI=1S/C23H28F3NO2/c1-16-6-7-17(2)20(14-16)29-13-5-12-22(3,4)21(28)27-15-18-8-10-19(11-9-18)23(24,25)26/h6-11,14H,5,12-13,15H2,1-4H3,(H,27,28)
INCHIAUX=FSPJLQQWMSNQKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433119
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433119
SCANS=6765
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168.137711	948.548157
169.140091	1837.67395
170.140182	115.0
173.05069	302.321014
173.056229	518.548584
174.049149	231.447205
174.160202	202.0
175.160858	414.398102
187.072845	333.595367
195.121521	125.0
197.191971	145.0
202.082123	197.0
205.157013	786.807129
206.160934	946.0
207.162216	123.0
209.102341	231.0
213.194275	293.0
216.100693	1894.147827
221.116959	149.0
230.078506	148.0
230.115967	365.0
233.15332	390.0
234.159958	562.201172
235.15889	112.0
244.09343	448.736847
245.101868	393.0
245.10791	193.0
258.105377	117.0
258.14978	202.224487
260.202209	200.106155
261.206757	1178.957642
275.199005	162.0
279.218719	146.0
283.107605	115.0
286.113922	244.0
286.144714	206690.796875
286.165344	7386.604004
286.592255	611.0
286.612823	865.0
290.214722	1561.701538
291.217194	6277.548828
335.273926	1557.517212
336.277039	6958.956543
362.258728	193.0
391.248535	121.0
407.241455	458.0
407.262512	202.0
407.279114	308.540527
407.297424	139.0
407.31131	1340.352051
408.227356	279.20047
408.244019	211.0
408.253235	195.0
408.27063	262.304352
408.288879	188.785721
409.217438	199.0
409.230408	461.75
409.240753	242.0
409.256744	163.261688
409.272919	297.910126
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433120
PEPMASS=340.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)NCc2ccccc2)c1
INCHI=InChI=1S/C22H29NO2/c1-17-11-12-18(2)20(15-17)25-14-8-13-22(3,4)21(24)23-16-19-9-6-5-7-10-19/h5-7,9-12,15H,8,13-14,16H2,1-4H3,(H,23,24)
INCHIAUX=UNQUFKRZHLEWNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433120
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433120
SCANS=6767
32.233387	27.0
37.974525	26.0
45.667942	23.0
53.600647	73.0
54.895638	72.0
55.054386	162.0
57.068172	92.0
65.036522	138.890518
65.038437	285.109467
65.041847	83.0
69.090401	24.0
72.04425	69.0
78.857765	104.0
80.134224	47.0
82.886696	113.0
83.085045	2714.791016
85.10054	480.67807
85.990959	25.0
90.673019	65.0
90.945671	25.0
90.997429	31.0
91.000252	25.0
91.019081	52.0
91.054352	31040.0
91.059555	78.0
91.06443	113.668221
91.198952	57.0
91.372398	72.0
91.572441	45.0
91.723564	36.0
91.836983	29.0
92.063095	121.0
92.066879	69.0
92.132217	27.0
92.270531	33.0
98.9757	81.0
105.068916	96.0
109.719788	23.0
110.096291	109.0
111.075722	74.0
111.080925	81.0
116.947388	77.0
117.069778	144.0
119.083527	90.0
125.58696	46.0
128.106155	193.25
129.110855	86.0
131.049728	88.0
135.078613	62.0
146.06929	103.0
148.111374	193.0
153.810608	27.0
155.107971	65.0
161.09317	114.0
161.103714	25.0
174.395355	26.0
184.133347	33.0
193.388779	39.0
203.038452	71.0
204.974823	95.0
205.159912	141.0
217.12323	77.0
217.149399	67.0
217.782349	71.0
217.932358	31.0
218.154602	54113.917969
218.19754	56.0
218.299576	64.0
218.341858	30.0
218.473099	46.0
218.544556	25.0
218.645218	29.0
218.696289	29.0
219.004272	58.0
219.140091	104.0
219.147705	117.48658
220.083221	29.0
220.105179	25.0
220.213516	28.0
220.41124	24.0
220.666199	27.0
233.155228	119.0
295.209015	41.0
298.133789	61.0
298.278625	35.0
299.127869	46.0
327.938354	26.0
340.233521	66.0
341.209717	45.0
401.235138	31.0
471.411407	27.0
484.130493	24.0
578.425842	34.0
670.99408	24.0
705.944153	31.0
751.478516	50.0
759.51123	27.0
782.437866	27.0
893.171326	29.0
910.801758	31.0
958.177979	25.0
1118.767456	26.0
1236.179932	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433121
PEPMASS=368.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(C(C)C)cc2)c1
INCHI=InChI=1S/C24H33NO2/c1-17(2)20-10-12-21(13-11-20)25-23(26)24(5,6)14-7-15-27-22-16-18(3)8-9-19(22)4/h8-13,16-17H,7,14-15H2,1-6H3,(H,25,26)
INCHIAUX=XPZCAXDAAZKFEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433121
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433121
SCANS=6769
25.352425	27.0
27.183777	31.0
28.955677	26.0
35.46611	91.0
38.686176	44.0
39.568737	28.0
55.053291	523.537903
65.644814	27.0
72.703171	62.0
77.039764	50.0
83.085464	2543.172363
85.101112	418.0
91.055099	118.0
91.068031	116.0
91.089684	29.0
92.048897	87.0
94.062019	120.663734
94.065201	103.336266
95.084587	121.0
97.098152	77.0
104.049965	69.0
105.071953	62.0
106.066086	164.0
109.06282	172.0
117.072258	99.0
119.070084	170.0
119.085365	101.0
120.041885	201.0
120.04483	256.0
120.499229	33.0
123.078773	219.0
130.062164	70.0
131.084747	49.0
133.576019	42.0
134.070236	67.0
134.095535	2262.406982
134.125076	53.0
135.078064	150.0
136.113785	84.0
142.998306	50.0
146.072876	97.0
146.095337	244.0
147.116959	123.0
148.074707	79.0
160.150833	102.0
161.009796	27.0
161.096252	170.35556
161.131271	35.0
162.089417	1287.106812
162.130112	174.0
162.35849	43.0
163.468002	34.0
164.151184	46.0
176.143188	319.0
187.136581	85.0
188.150269	62.0
190.160019	77.0
200.142746	90.0
203.107346	63.0
203.141098	123.0
204.138336	369.0
205.159256	189.0
223.114838	27.0
228.171875	70.0
233.15448	75.0
237.194519	46.0
245.170074	67.0
245.211792	75.0
245.228775	67.0
246.042206	54.0
246.105652	32.0
246.187057	19785.890625
246.207825	85.0
246.260468	51.0
246.610535	46.0
247.534897	39.0
248.652313	25.0
249.13176	50.0
258.881104	26.0
260.154297	24.0
282.390869	33.0
293.245789	56.0
312.143555	24.0
325.43634	24.0
328.880646	27.0
336.053314	25.0
367.2323	81.0
367.245514	86.0
368.141296	104.0
368.286194	79.0
368.303223	54.0
369.222137	84.0
369.239197	84.0
369.264374	188.0
369.299683	253.0
388.303345	23.0
473.467957	35.0
513.927734	25.0
670.339905	23.0
680.080017	26.0
773.516113	23.0
811.467651	25.0
879.111084	31.0
880.747192	23.0
1064.05127	23.0
1121.689941	25.0
1162.140625	42.0
1275.784912	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433122
PEPMASS=354.247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(C)c(C)c2)c1
INCHI=InChI=1S/C23H31NO2/c1-16-8-9-18(3)21(14-16)26-13-7-12-23(5,6)22(25)24-20-11-10-17(2)19(4)15-20/h8-11,14-15H,7,12-13H2,1-6H3,(H,24,25)
INCHIAUX=LUNCTGVXRNZVJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433122
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433122
SCANS=6771
41.038342	158.633789
44.048588	75.50705
55.054287	2362.013184
57.069317	583.478638
58.065281	612.539551
71.047775	96.197182
72.080894	2125.337158
77.038452	2124.151611
79.04937	88.788742
79.054016	3445.419922
83.085312	10819.328125
83.094727	256.070343
85.101151	6072.652344
86.059853	249.605545
91.053963	185.971786
95.071678	190.225327
100.074371	110.577446
103.053612	4237.575684
103.058792	63.788723
105.069458	93988.34375
105.509071	53.239426
110.096184	909.278259
111.080376	1666.585449
123.078407	349.577881
123.080872	327.788116
128.094376	214.464737
128.106003	92269.234375
128.119858	522.830811
130.064331	208.746429
135.079819	543.288269
146.071701	167.816849
148.074188	1772.789062
161.094772	621.881287
162.126434	622.239197
176.142639	203.61441
188.143204	79.887337
205.159058	874.209351
232.129578	80.041992
232.15181	81.436607
232.170761	76375.632812
232.189377	172.971786
232.575089	58.239426
233.15451	922.619385
233.27153	26.577467
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433123
PEPMASS=344.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(F)cc2)c1
INCHI=InChI=1S/C21H26FNO2/c1-15-6-7-16(2)19(14-15)25-13-5-12-21(3,4)20(24)23-18-10-8-17(22)9-11-18/h6-11,14H,5,12-13H2,1-4H3,(H,23,24)
INCHIAUX=MJIKBUWZGCMTCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433123
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433123
SCANS=6773
41.038898	171.03981
55.036777	59.003857
55.054108	6440.706543
55.063503	114.177155
79.053848	87.629013
83.085373	20856.455078
95.085548	91.427467
105.068924	272.819763
108.05751	125.532722
110.095718	132.032089
112.049797	893.032593
123.079422	1821.199341
133.100571	298.969818
135.07959	843.687805
138.026413	165.27124
146.072876	117.410797
149.092331	111.426186
161.093521	1164.677856
205.158508	691.262085
222.123901	548.710205
222.132919	88.0
233.154724	299.613525
291.200378	71.286263
344.20282	531.215942
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433125
PEPMASS=473.291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccc(N=Nc3ccc(N(C)C)cc3)cc2)c1
INCHI=InChI=1S/C29H36N4O2/c1-21-8-9-22(2)27(20-21)35-19-7-18-29(3,4)28(34)30-23-10-12-24(13-11-23)31-32-25-14-16-26(17-15-25)33(5)6/h8-17,20H,7,18-19H2,1-6H3,(H,30,34)
INCHIAUX=LNXDCHIRYIWGST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433125
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433125
SCANS=6776
26.314753	27.0
30.707472	23.0
46.614952	25.0
48.406242	22.0
51.088772	28.0
52.386082	20.0
56.870819	27.0
63.408241	25.0
66.495735	21.0
83.086235	119.0
85.45472	33.0
88.894562	26.0
97.069954	35.0
135.085495	58.0
135.091217	58.0
140.516113	23.0
196.917374	52.0
197.097412	68.0
203.131241	33.0
204.765793	31.0
207.068024	71.0
210.094727	48.0
213.105957	21.0
216.095093	47.0
241.148193	71.0
242.988831	35.0
268.135284	52.0
282.152161	73.0
313.595581	25.0
320.3992	23.0
323.224091	62.0
327.254395	96.0
351.221832	322.701508
420.89325	41.0
426.887634	25.0
431.783752	26.0
444.224182	22.0
472.285797	54.0
473.291687	1480.821655
473.321991	62.0
473.341309	44.0
473.399261	67.0
473.431458	38.0
497.135498	29.0
497.954163	21.0
552.833679	22.0
568.874146	23.0
581.783691	44.0
608.383057	27.0
628.604248	21.0
639.793091	21.0
666.4422	27.0
714.735168	25.0
755.299683	29.0
783.249451	29.0
793.08252	23.0
863.033997	21.0
865.650452	27.0
927.805237	25.0
957.34436	29.0
1011.120789	25.0
1099.623657	21.0
1114.0896	21.0
1116.959717	27.0
1123.256836	28.0
1149.63208	22.0
1200.03125	21.0
1215.378296	21.0
1284.200195	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433126
PEPMASS=326.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ccccc2)c1
INCHI=InChI=1S/C21H27NO2/c1-16-11-12-17(2)19(15-16)24-14-8-13-21(3,4)20(23)22-18-9-6-5-7-10-18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23)
INCHIAUX=NVZCEQXQUXEUBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433126
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433126
SCANS=6778
27.403883	109.0
41.038338	373.0
41.704552	105.0
43.055317	73.0
50.014755	115.0
51.023205	116.0
51.275829	106.0
55.054562	1833.600342
55.060242	96.0
55.752075	63.0
57.069923	400.0
63.862392	66.0
65.04026	87.0
77.038452	2511.212158
78.055473	53.0
79.053268	102.0
82.074844	92.0
83.052063	93.0
83.085197	7427.316406
83.09523	109.0
85.082993	78.0
85.10051	1897.734009
85.110298	100.0
85.114853	70.0
87.026123	123.0
91.054848	103.0
91.057671	90.0
92.049759	5871.831055
93.017891	55.0
93.04644	72.0
94.064888	896.84314
102.862793	58.0
104.045937	121.0
104.049393	492.0
105.042625	179.0
105.069077	310.0
107.084961	44.0
111.080002	216.0
115.060127	70.0
116.059227	73.0
118.07682	51.0
119.073837	63.0
119.083359	260.0
119.089989	90.0
119.827591	56.0
119.936699	60.0
120.02964	58.0
120.043541	9474.958008
120.052345	60.0
120.055588	90.0
120.080276	1198.67627
120.359558	46.0
121.052223	92.0
122.059517	70.0
123.080711	408.428558
123.120247	128.0
123.473015	46.0
129.069366	109.0
130.064423	61.0
131.088135	77.0
132.078918	300.362823
133.097946	236.195129
134.086578	141.875
134.095108	1893.362671
134.103378	50.0
135.079147	253.337662
135.084351	75.0
143.104507	62.0
143.111603	89.0
144.079498	125.0
145.090729	49.0
146.09314	79.0
148.073517	108.0
148.079514	76.0
148.108459	213.0
148.110535	47.0
148.112991	198.0
148.121536	72.0
149.080139	93.0
149.131943	96.0
156.076553	120.0
158.099686	105.0
160.110016	144.0
161.094009	673.223145
163.091019	62.0
170.151566	54.0
171.104019	68.0
172.109619	94.0
176.143585	148.0
177.14238	77.0
177.148956	104.0
186.128616	274.0
188.107422	128.0
189.112061	217.0
203.684296	68.0
203.812454	54.0
203.981522	107.0
204.108368	65.0
204.123886	90.0
204.138275	35535.40625
204.152908	73.0
204.288849	51.0
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233.158997	110.0
271.173248	81.0
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278.150635	81.0
327.199066	76.0
327.255463	376.0
327.262695	50.0
709.96875	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433127
PEPMASS=342.21
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2-aminophenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433127
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433127
SCANS=6780
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386.237457	21.0
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871.297119	28.0
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953.230652	21.0
955.21167	21.0
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1123.706665	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433129
PEPMASS=342.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2,3-diaminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ncccc2N)c1
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INCHIAUX=WYNQPZPYVLDFCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433129
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433129
SCANS=6783
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202.133514	2278.621094
205.157486	318.733856
220.144958	4248.87207
342.220337	3145.756348
343.182434	92.588722
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433130
PEPMASS=343.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2-amino-3-hydroxypyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Nc2ncccc2O)c1
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INCHIAUX=BARLXIJYEBFIIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433130
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433130
SCANS=6785
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269.135559	34.669743
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326.130219	63.35791
326.197998	37.063858
343.205841	16088.666992
344.191864	56.981445
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433131
PEPMASS=195.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=9-aminoacridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C=CC=C2)C2=NC3=CC=CC=C31
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INCHIAUX=XJGFWWJLMVZSIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433131
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433131
SCANS=6787
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196.64151	30.424385
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433132
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433132
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433132
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433133
PEPMASS=154.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433133
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433133
SCANS=6789
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433134
PEPMASS=102.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433134
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433134
SCANS=6790
31.989748	50.204563
38.016197	92.649979
39.022694	270.665039
41.001995	37.311008
41.038097	309.308472
41.040718	34.86396
44.04958	100.006874
53.002758	29.459427
53.014404	53.167618
58.06517	141.102539
74.09507	68.09565
102.127083	179.540268
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433135
PEPMASS=230.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_etylenediamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C(N)NC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C12H11N3O2/c1-7(13)14-12(17)9-6-11(16)15-10-5-3-2-4-8(9)10/h2-6H,1,13H2,(H,14,17)(H,15,16)
INCHIAUX=DDRMHMLKJZAUHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433135
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433135
SCANS=6791
51.022923	369.296295
77.039017	4405.770996
89.039154	270.272736
104.049606	12127.46875
104.064163	95.011452
116.050522	2019.318604
128.051163	154.259933
131.060669	52706.3125
131.070709	83.151482
132.782822	37.252525
144.045105	1021.391174
159.056229	159.267349
230.092056	3412.918701
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433136
PEPMASS=259.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_isoamylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CCNC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C15H18N2O2/c1-10(2)7-8-16-15(19)12-9-14(18)17-13-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)(H,17,18)
INCHIAUX=IVDXUUYOJJPGCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433136
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433136
SCANS=6792
41.039185	211.314667
43.006004	54.569962
43.054798	206.667984
44.013798	1206.77478
44.050087	119.508858
51.023411	174.038147
55.017643	73.505226
58.065506	473.474274
63.022934	46.489975
65.038338	112.949669
70.028137	89.57119
70.065964	46.857353
72.044601	4508.586426
72.05291	138.854767
72.079796	266.920319
74.01696	143.956543
75.022644	609.651001
77.03846	1665.935059
84.080688	52.737274
86.060066	139.202042
86.096581	7083.047363
89.038857	1493.14502
89.052444	61.387867
91.053795	1170.570068
91.064438	63.32793
92.049156	220.197586
94.064865	202.703979
96.04467	173.548355
99.103867	202.702682
101.038521	2183.095703
102.033455	191.430664
103.054443	233.535049
104.047798	85.72142
105.034966	45.180084
110.059029	51.673233
114.091499	1418.040649
115.05262	101.451363
116.04953	8685.77832
116.064217	65.067184
117.060921	182.455109
117.069633	95.132034
118.065056	3298.47876
119.060982	239.251984
119.07235	88.168205
120.043732	485.813873
120.043854	218.846542
127.040314	738.916504
127.046509	122.2864
127.054848	221.665085
128.009903	60.802654
128.037491	99.089684
128.044769	135.413589
128.049698	54883.207031
129.044891	607.193665
129.06958	71.456284
130.038208	62.916336
130.062286	84.176666
130.065811	391.973206
131.048737	58.895832
131.073975	90.34864
132.044952	914.050049
132.050705	45.856747
132.079987	195.242966
138.091736	53.656609
142.064972	239.581009
143.060211	529.534058
143.073761	371.912384
144.04454	7270.408691
144.080109	868.793274
145.04335	83.045242
146.020294	63.294689
146.042572	89.892487
146.052002	72.806473
146.060272	72117.554688
146.075302	51.839622
149.045456	170.99115
149.0513	122.898979
152.045471	67.877975
153.043671	477.249176
154.064972	345.831451
155.061691	81.85891
155.068466	121.203659
156.043549	151.095688
156.068863	85.645721
156.07811	50.028984
158.097168	369.047333
159.096146	104.726036
160.076996	360.704315
160.11171	292.764557
161.071762	447.909912
161.079987	92.720131
162.054825	4330.919434
168.081406	123.163544
169.071579	71.882057
170.060059	496.343933
171.05481	1815.389648
171.090714	279.216614
172.039108	2623.222656
172.076019	881.202332
173.047226	255.279449
173.070572	286.891571
173.109268	63.701118
174.055084	4971.751953
174.091782	109.894073
175.094955	64.987358
177.042694	278.37326
181.074997	296.984894
184.062836	158.725586
186.091125	975.383606
187.050018	120.714363
188.093689	1528.82959
188.104614	123.078461
188.110382	65.488953
189.064957	2008.387085
196.076752	55.923512
197.067383	66.699738
199.0867	3942.256592
201.064041	307.042755
202.110962	103.745209
215.081955	624.932129
217.096985	45412.25
230.105133	96.358963
231.112656	530.419861
241.133133	1232.491577
259.122284	78.282745
259.143921	87336.664062
259.164154	823.355774
259.589478	189.822189
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433137
PEPMASS=245.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_isobutylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)CNC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C14H16N2O2/c1-9(2)8-15-14(18)11-7-13(17)16-12-6-4-3-5-10(11)12/h3-7,9H,8H2,1-2H3,(H,15,18)(H,16,17)
INCHIAUX=RPWAODCRROUHHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433137
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433137
SCANS=6793
57.070522	221.818466
72.081154	179.926682
74.015976	52.0
75.023476	215.716568
77.038277	218.633774
89.038849	276.738831
101.037674	292.344604
116.049919	640.036621
127.038521	84.767517
127.044151	46.878979
128.049316	5165.635742
128.055496	269.021027
132.043427	91.050949
144.045151	687.552612
144.057983	91.283432
145.051956	1862.252075
145.065765	62.359905
162.054153	712.125122
171.053574	619.394714
172.038849	419.522156
174.054932	205.073318
177.043655	93.496803
189.065033	1237.016357
201.064453	174.808914
227.116333	815.109924
243.110382	81.140137
245.12822	9303.148438
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433138
PEPMASS=307.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-isopropylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)c1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1
INCHI=InChI=1S/C19H18N2O2/c1-12(2)13-7-9-14(10-8-13)20-19(23)16-11-18(22)21-17-6-4-3-5-15(16)17/h3-12H,1-2H3,(H,20,23)(H,21,22)
INCHIAUX=UJTZPAZPOKXXGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433138
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433138
SCANS=6794
38.963642	35.994862
43.054512	17.172276
55.054886	1091.235229
57.070282	19.095083
63.020782	45.642902
69.070007	48.342068
73.046318	15.795503
73.064919	5436.274414
73.069626	76.539597
73.622177	13.344795
74.015808	30.968578
75.022713	75.240913
77.038383	223.570114
81.0569	60.231564
89.038383	545.662903
90.046104	202.915054
91.053505	407.292206
93.069069	115.421562
94.064789	266.203644
95.084709	22.907642
101.039253	39.526035
103.053482	65.590813
106.067047	73.384644
107.086205	156.368042
108.088875	66.595741
115.073792	22.688665
116.041946	56.217808
116.049904	5949.567383
116.050415	74.253036
116.055519	72.321045
117.071045	116.215271
118.068413	64.602409
119.071968	203.097534
119.086365	124.126846
120.044937	1144.589478
120.076141	25.514341
120.080872	2825.614502
120.089981	69.75988
121.101387	24.393677
127.042015	667.810974
127.047386	74.789978
128.049744	3379.62793
128.059494	62.905659
129.055374	50.93158
134.096878	1462.82251
135.080673	108.769524
135.116638	34.464691
144.044647	4000.829834
145.052399	8469.832031
145.083206	31.245497
145.121048	97.044273
146.066086	45.413452
146.125397	62.765213
149.047043	185.304428
154.029099	23.372766
156.03862	61.435471
156.045044	407.697632
162.054932	1107.366577
162.091721	353.394745
170.060883	77.666794
171.054062	83.869995
171.137329	30.7213
172.03894	3806.734131
172.075928	26.132248
177.041718	290.939667
188.10585	177.859406
191.071854	18.883793
192.074844	70.545326
195.092468	122.578995
196.072784	41.176758
202.061554	40.520264
204.083191	43.627571
206.084824	172.40239
213.203568	30.337753
219.091141	422.163422
219.095917	213.678635
220.076065	81.414192
221.107925	67.169014
223.086166	1607.385498
223.097351	48.579781
229.074844	419.105438
229.080887	142.646606
235.084564	316.837463
237.102127	1874.903687
245.067307	42.051643
245.100693	45.04715
247.086212	840.917908
250.11116	63.498585
259.241364	18.972422
260.244019	12.650312
261.140137	37.184235
263.07782	31.756067
263.086853	38.251766
264.123474	143.898514
265.036469	13.848577
265.097137	15441.094727
265.116852	17.529049
265.137024	26.711252
273.100403	81.496536
275.084015	39.427879
279.149109	420.397064
289.132294	203.675659
307.087097	32.861095
307.093719	36.314365
307.099579	24.76836
307.106415	45.244514
307.144135	31388.8125
307.153381	19.687168
307.163574	13.660499
307.166229	18.373308
308.11145	12.438636
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433139
PEPMASS=273.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCNC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H20N2O2/c1-2-3-4-7-10-17-16(20)13-11-15(19)18-14-9-6-5-8-12(13)14/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,17,20)(H,18,19)
INCHIAUX=CNJBBLWSEPCJGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433139
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433139
SCANS=6796
55.055027	114.402107
77.03788	568.920044
90.045547	83.453682
91.05397	447.275696
93.06884	85.767891
94.064629	99.232109
95.087143	99.969475
100.112427	311.462311
101.038284	753.533203
102.031693	85.066841
110.096764	315.197968
116.049606	1330.039185
118.064613	956.317261
127.041862	297.780731
128.049362	12570.305664
129.045624	103.206314
130.065308	121.808945
141.058258	97.247368
143.061157	259.984741
143.074509	96.263885
144.043854	1962.898804
146.059998	4687.324219
156.044022	3878.812744
159.068848	509.160889
159.081985	77.427895
161.072113	366.167389
162.055084	1548.877075
162.062256	78.886314
171.056168	669.971008
172.075592	393.478912
174.055939	977.599792
184.071259	61.871052
185.07341	74.855789
189.065552	1628.375488
243.149536	176.267365
245.165604	250.142395
255.148209	204.320374
271.14151	179.25177
273.141357	93.144211
273.159332	33988.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433141
PEPMASS=217.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_dimethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)C(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C12H12N2O2/c1-14(2)12(16)9-7-11(15)13-10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,13,15)
INCHIAUX=JSZJCPAOAVESDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433141
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433141
SCANS=6799
44.050224	325.34259
51.023148	181.814697
55.018101	178.686005
56.013187	465.74765
56.050007	100.054863
58.029686	155.889023
63.024471	149.512009
65.037941	247.862289
68.049965	149.144363
72.044533	45541.402344
72.052193	89.929291
74.014702	180.371323
74.059616	126.121399
75.023483	343.023224
77.038414	2008.556396
79.053627	93.795967
81.056496	112.644043
88.029739	69.377602
89.038696	3317.156738
91.059601	76.014038
96.044136	1438.925049
100.029991	179.598419
101.038078	1006.347961
101.041664	70.526344
103.054344	1537.019287
104.049576	845.8172
105.033386	67.869904
106.065407	371.327484
114.038353	89.783134
115.041061	218.865997
115.054825	1646.910156
116.04982	9523.84668
116.056297	69.228004
117.051628	235.537857
117.067802	108.19146
118.060486	144.466675
118.06543	1619.005493
118.069931	85.057365
120.044479	544.657288
120.082039	272.544769
126.033722	141.190506
127.041573	2415.940186
127.052475	381.170807
127.055756	398.915314
128.049713	10605.608398
128.059418	141.775452
128.063477	65.472122
129.044998	199.062408
129.057358	1348.707642
129.06366	138.127853
129.068359	135.657257
129.072601	69.434792
130.028687	292.087067
130.059555	182.717361
130.065414	8103.990723
130.073288	83.198265
131.070618	252.228897
132.044632	4765.999023
132.080444	374.440033
133.050644	61.595055
134.063354	76.499237
140.047623	171.516464
140.049591	242.648132
141.044601	178.854568
141.057526	199.1465
142.06488	891.92218
143.037781	392.517029
143.051056	63.572121
143.071701	260.440857
144.044586	4268.648438
144.080917	388.186005
145.052444	6927.517578
145.065445	70.435692
145.07605	134.288681
146.047882	75.288231
146.060089	7659.294922
146.084045	120.521019
146.096481	76.268631
147.091614	512.987854
149.042526	123.216896
149.046051	173.244293
152.049088	70.920403
153.044037	219.669464
153.056671	229.165939
154.06488	1012.649841
155.060425	781.115112
156.045334	538.751099
156.082031	147.599091
157.054871	62.709362
158.059769	3065.55127
159.069626	74.594048
159.091705	88.886383
160.075439	774.441284
161.047821	143.289352
161.105743	204.013458
162.054977	73.759491
165.042679	73.610779
166.051193	200.643723
169.075745	409.78241
171.092041	1751.611328
172.039703	1340.732056
172.06073	104.171005
172.077286	105.454857
173.070908	874.869141
173.075272	67.958275
173.108643	99.138069
174.054916	2207.128418
174.078537	1701.941406
175.085999	294.465637
176.070206	346.909485
177.039505	151.366669
179.057831	184.685028
180.068512	138.586014
181.07637	4620.957031
183.055008	185.250214
184.063171	1481.554077
185.069305	230.132706
186.052368	79.434792
188.092819	109.039017
189.102219	2804.550537
197.068527	115.738068
198.076157	194.075729
198.081619	122.34137
199.086334	17158.458984
200.072372	64.490509
201.066345	339.706604
202.073044	428.534882
215.080246	151.813263
216.090378	132.062607
217.08316	107.641815
217.097092	57194.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433142
PEPMASS=412.176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(C)c1ccc(N=Nc2ccc(NC(=O)c3cc(O)nc4ccccc34)cc2)cc1
INCHI=InChI=1S/C24H21N5O2/c1-29(2)19-13-11-18(12-14-19)28-27-17-9-7-16(8-10-17)25-24(31)21-15-23(30)26-22-6-4-3-5-20(21)22/h3-15H,1-2H3,(H,25,31)(H,26,30)
INCHIAUX=UROIFXCIDYYPSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433142
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433142
SCANS=6800
106.063835	272.40741
120.081497	664.972534
173.042419	94.678062
210.07695	73.349464
219.091476	125.202255
234.079437	693.909546
235.086746	1396.936523
263.080688	1361.384277
412.175507	9811.823242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433143
PEPMASS=361.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_N-methyl-N-[4-(trifluoromethyl)benzyl]amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CN(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C19H15F3N2O2/c1-24(11-12-6-8-13(9-7-12)19(20,21)22)18(26)15-10-17(25)23-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,23,25)
INCHIAUX=ZRSQQWYEUCFJNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433143
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433143
SCANS=6801
89.0382	457.342072
97.064148	63.622726
115.0774	82.39312
116.049103	2007.311035
127.035576	2070.0625
128.046478	114.989555
128.050659	139.949753
144.044037	1547.195557
151.036346	68.575188
159.041534	737.364441
168.061584	1642.125366
171.055954	217.580582
172.039276	2695.758057
185.072021	78.651718
186.078217	283.881683
197.068878	332.17395
201.065247	128.664871
213.064743	231.253189
214.073212	733.680359
222.07196	869.992615
248.051041	341.483154
293.106232	48.939312
299.100037	350.628296
310.067993	118.290291
313.117279	97.124077
321.093872	233.269409
321.103485	508.746857
341.109833	6855.216797
361.090088	40.59103
361.11615	729.6521
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433144
PEPMASS=339.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3-methoxytyramine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(CCNC(=O)c2cc(O)nc3ccccc23)ccc1O
INCHI=InChI=1S/C19H18N2O4/c1-25-17-10-12(6-7-16(17)22)8-9-20-19(24)14-11-18(23)21-15-5-3-2-4-13(14)15/h2-7,10-11,22H,8-9H2,1H3,(H,20,24)(H,21,23)
INCHIAUX=VYFPODMLANMETN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433144
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433144
SCANS=6803
27.179008	26.0
31.806028	21.0
39.532932	24.0
48.06023	29.0
58.066681	62.0
61.408779	21.0
76.494644	105.0
77.829353	25.0
79.054489	31.0
90.045486	265.0
91.053452	204.0
91.055069	124.0
105.032639	135.0
105.034889	119.0
107.049004	884.30896
116.048485	274.0
116.051628	211.0
116.66156	82.0
117.058334	90.0
118.039276	117.0
121.397705	24.0
122.430466	31.0
122.458855	21.0
124.051544	86.0
128.048386	160.486298
128.050964	145.513702
131.960678	28.0
134.138931	21.0
134.836899	32.0
135.045715	264.0
136.040253	52.0
140.3806	54.0
144.042694	154.592484
144.046616	228.407516
146.059555	365.0
146.913635	21.0
150.517166	54.0
150.912048	54.0
151.032059	98.0
151.075348	12244.347656
151.093903	92.0
152.06813	43.0
152.144791	26.0
155.630554	26.0
162.054138	46.0
164.20018	22.0
166.083023	94.0
166.088104	163.0
167.071198	21.0
169.037079	89.0
171.153839	29.0
172.038284	1093.384155
173.06955	104.0
174.306137	27.0
189.066315	217.343552
201.066147	200.0
203.078888	56.0
219.717896	25.0
228.999939	31.0
239.546341	22.0
248.065521	60.0
266.116699	67.0
266.268005	26.0
279.109253	105.0
281.087494	53.0
282.112396	55.0
286.170471	21.0
322.978699	21.0
324.109222	41.0
338.128601	77.0
339.131653	196.302475
339.139587	502.186401
372.893494	29.0
386.202271	21.0
398.516357	23.0
403.81842	44.0
421.576202	33.0
439.335449	21.0
467.448151	29.0
518.511292	36.0
534.580994	23.0
555.272278	23.0
591.447937	23.0
604.595215	30.0
757.916138	21.0
773.464355	26.0
844.509338	25.0
852.13916	52.0
873.250671	25.0
889.454285	26.0
906.031982	26.0
907.752258	25.0
938.983215	24.0
944.026978	25.0
966.976807	25.0
1085.945068	21.0
1105.045654	29.0
1198.011108	25.0
1221.501099	35.0
1284.264648	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433145
PEPMASS=325.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3,5-dimethoxyaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(NC(=O)c2cc(O)nc3ccccc23)cc(OC)c1
INCHI=InChI=1S/C18H16N2O4/c1-23-12-7-11(8-13(9-12)24-2)19-18(22)15-10-17(21)20-16-6-4-3-5-14(15)16/h3-10H,1-2H3,(H,19,22)(H,20,21)
INCHIAUX=YWKKPWUVBKWAJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433145
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433145
SCANS=6805
51.023357	43.43092
74.015167	99.846573
75.022339	360.0159
77.038811	804.169006
89.039398	123.155014
91.054451	1464.389404
92.049835	1354.053101
92.375145	47.376274
101.038658	1255.145264
102.032799	221.994858
104.049736	269.268372
105.03138	83.342842
116.048683	235.334854
117.057892	609.399048
118.065086	2935.709229
120.044647	10847.787109
128.04982	49651.972656
129.045059	188.497772
129.05983	85.869591
129.468582	27.780947
130.029053	143.001434
132.044937	4802.075195
132.054413	73.296104
144.044022	112.725739
145.855164	42.206474
146.017624	90.257156
146.046982	317.393829
146.060074	118413.617188
146.074799	116.762764
146.357239	28.801157
146.501785	48.125507
148.039169	2456.964355
152.070877	1546.471313
162.05574	2771.165527
172.038605	3676.887451
172.053009	74.200714
176.034103	139.174911
190.048218	236.634018
200.03508	1004.969177
219.08696	55.330692
219.093674	221.896439
220.076813	58.052601
233.069519	609.549988
247.086395	5514.513672
248.069183	124.175659
265.096161	1586.313354
275.071259	97.534126
275.081116	1194.152466
292.99826	29.052248
293.078522	29.851564
293.091858	13847.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433146
PEPMASS=339.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2,4-dimethoxybenzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2cc(O)nc3ccccc23)c(OC)c1
INCHI=InChI=1S/C19H18N2O4/c1-24-13-8-7-12(17(9-13)25-2)11-20-19(23)15-10-18(22)21-16-6-4-3-5-14(15)16/h3-10H,11H2,1-2H3,(H,20,23)(H,21,22)
INCHIAUX=WAYBMAOSHBVBPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433146
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433146
SCANS=6806
21.193544	29.0
21.961657	32.0
22.849436	50.0
24.257071	27.0
26.360209	24.0
32.892426	22.0
34.318256	25.0
48.9011	22.0
52.191269	22.0
59.908802	23.0
62.860008	25.0
63.471657	27.0
66.987938	48.0
76.033669	78.0
78.522888	23.0
78.711853	46.0
87.600731	25.0
89.714119	37.0
91.054337	680.77356
94.235977	29.0
95.948616	29.0
100.721031	27.0
105.069496	110.0
105.609245	31.0
110.698364	25.0
116.050308	918.416199
119.048859	450.0
119.053383	58.0
124.766869	23.0
127.045265	61.0
134.05896	70.0
136.049759	262.660645
136.053802	98.339363
136.065582	60.0
137.464035	25.0
142.014923	24.0
143.097519	29.0
144.044647	502.236633
145.052765	69.0
148.856171	31.0
151.075882	2059.147705
158.502975	23.0
166.083633	172.0
170.322296	23.0
171.264877	23.0
172.039566	911.314697
176.350708	32.0
187.053177	92.0
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194.049347	33.0
201.067642	79.0
203.52063	26.0
235.098938	99.0
254.778534	35.0
264.273743	26.0
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275.533936	27.0
286.977234	27.0
294.074036	74.0
297.905243	24.0
312.975067	27.0
316.412628	25.0
323.450531	23.0
339.122955	120.0
339.135529	721.166687
339.165344	88.0
363.986816	28.0
366.861237	27.0
400.600983	27.0
417.020325	27.0
429.824799	26.0
489.24176	24.0
489.929443	23.0
499.404907	35.0
501.804535	23.0
506.061554	25.0
524.353333	23.0
542.825073	26.0
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585.115784	31.0
603.659119	27.0
634.463318	23.0
635.917969	27.0
670.218933	32.0
672.780823	27.0
721.419617	24.0
753.002258	32.0
820.689026	23.0
836.879578	27.0
862.522095	31.0
874.936707	29.0
881.521362	25.0
904.135376	25.0
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951.447449	25.0
970.225647	32.0
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991.314148	29.0
1048.329468	25.0
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1081.861816	24.0
1089.912109	44.0
1116.0177	30.0
1166.896484	33.0
1283.536377	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433147
PEPMASS=309.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-methoxybenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CNC(=O)c2cc(O)nc3ccccc23)cc1
INCHI=InChI=1S/C18H16N2O3/c1-23-13-8-6-12(7-9-13)11-19-18(22)15-10-17(21)20-16-5-3-2-4-14(15)16/h2-10H,11H2,1H3,(H,19,22)(H,20,21)
INCHIAUX=TULRKWLEILMURO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433147
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433147
SCANS=6807
75.021721	89.758835
77.038383	1162.661865
77.041512	181.939407
78.051895	40.693321
89.040215	100.48156
91.054459	1599.895996
93.068459	64.673103
94.040268	70.343025
103.054482	52.373177
106.040459	263.893372
109.064323	242.493698
116.049591	2723.465332
116.057762	57.005203
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121.051514	74.591225
121.054596	101.758598
121.065102	34707.265625
121.073517	70.759987
121.078918	35.61578
121.40097	20.582823
128.049362	2291.503906
128.05928	66.517067
129.103271	294.887421
135.041458	34.128399
136.075745	1518.026245
144.044159	1419.437256
145.038315	63.17664
146.05983	2940.352783
156.046509	80.568024
172.039307	5296.753906
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189.065521	214.571976
201.065018	1127.17981
201.082245	70.863899
203.081833	104.022194
236.1073	73.377228
264.10144	63.491043
266.10498	92.383965
293.09906	69.689842
309.12323	6932.626953
309.140259	110.047951
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433148
PEPMASS=293.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3,4-dimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1C
INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-13(9-12(11)2)19-18(22)15-10-17(21)20-16-6-4-3-5-14(15)16/h3-10H,1-2H3,(H,19,22)(H,20,21)
INCHIAUX=BDBNFEXCCGXQKB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433148
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433148
SCANS=6809
44.013538	559.626404
51.023769	158.092697
77.038651	306.800568
79.054253	397.90387
89.037895	249.039322
91.053635	280.153076
101.038628	599.636536
102.033295	138.29213
103.053871	322.650238
105.06942	3127.167725
105.503815	32.27739
116.049805	3765.363281
118.065643	471.356262
120.080368	2172.505615
128.0495	18342.832031
128.14061	37.450142
129.043427	139.056183
143.060257	647.307617
144.044449	1509.549683
145.086044	103.282303
146.060211	2826.246094
153.045273	68.41362
157.048737	131.009827
161.069458	618.254883
162.055832	327.598328
171.055084	5822.32666
172.039246	1425.853027
172.068176	53.30899
174.05545	470.486664
189.050018	83.637642
189.066025	30217.314453
215.080475	359.912231
217.093506	150.306183
232.076111	50.686096
232.109833	210.374298
293.128448	15431.870117
293.139801	68.69101
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433149
PEPMASS=136.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2,4,6-trimethylaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=C(C)C=C(C)C=C1C
INCHI=InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
INCHIAUX=KWVPRPSXBZNOHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433149
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433149
SCANS=6811
51.023651	466.92334
65.039093	596.543213
77.038345	2078.743408
78.046936	460.372345
91.054268	4592.118652
93.069016	534.922607
103.054062	1432.785278
115.054863	872.294739
117.069794	913.578125
119.086273	2727.674805
121.088516	2356.802979
136.112411	475.565796
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433150
PEPMASS=241.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=N,N-dimethyl-4,4-azo dianiline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NC1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1
INCHI=InChI=1S/C14H16N4/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(15)4-6-12/h3-10H,15H2,1-2H3
INCHIAUX=BVRIUXYMUSKBHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433150
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433150
SCANS=6812
33.256714	97.0
34.831108	31.0
39.023232	763.617493
42.034344	268.0
51.023167	310.0
55.22134	29.0
58.026085	64.0
62.016449	74.0
64.836441	74.0
64.923859	50.0
65.038437	5412.0
65.045547	56.0
65.04953	86.0
66.033432	263.0
66.047241	50.0
67.054352	237.0
67.915756	99.0
67.927139	40.0
67.989769	61.0
77.038437	3689.790527
77.043594	95.0
78.031418	34.0
78.049355	202.0
79.017647	111.0
79.025536	29.0
79.042206	49.0
79.053391	1790.742188
80.047134	43.0
80.049782	250.0
80.559067	93.0
81.031761	78.0
82.027771	100.0
84.45372	33.0
84.735947	31.0
87.085274	109.0
89.040703	75.0
90.032623	206.0
91.053711	1867.0
91.948372	67.0
92.00988	102.0
92.026917	37.0
92.040169	45.0
92.048981	27534.0
92.056267	86.0
92.060051	39.0
92.062889	82.0
92.068573	52.0
92.150009	44.0
92.68309	34.0
93.044426	457.0
93.057091	468.553833
93.070679	660.613159
94.229271	33.0
95.03553	93.0
96.046257	91.0
102.033363	44.0
102.050308	77.0
103.054382	394.513519
104.047958	379.393097
104.068611	62.0
105.033272	143.0
105.043198	70.0
105.057358	1753.118896
105.069496	92.0
106.053467	154.0
106.065323	345.0
107.059555	445.0
107.072357	54.0
107.35228	36.0
108.043617	559.0
108.076263	91.0
108.080627	109.0
110.060852	33.0
117.057266	105.0
118.047852	71.0
118.053215	77.0
118.064247	418.0
119.059982	965.721741
119.074867	547.0
119.084602	75.0
120.054962	590.0
120.06749	109.0
120.080956	7566.114746
120.086952	98.0
120.243782	33.0
120.901405	48.0
121.07505	182.0
121.088112	599.792053
124.072418	77.0
133.075455	2042.319458
134.070374	88.0
134.077225	104.0
135.091156	1337.486572
135.096191	226.0
137.103348	56.0
137.131088	76.0
143.071564	54.0
149.131958	55.0
158.049911	46.0
168.0802	109.0
169.062729	31.0
180.080826	94.0
189.023071	93.0
191.00058	101.0
196.864685	31.0
204.126328	40.0
211.122162	249.151825
212.108246	54.0
225.101791	77.0
225.116608	77.0
226.121536	170.0
239.131149	46.0
240.120865	31.0
241.144547	2984.788086
242.138916	79.279816
291.922394	38.0
441.78537	33.0
441.874542	32.0
532.106445	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433151
PEPMASS=108.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCC1=CC=CC=C1
INCHI=InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
INCHIAUX=WGQKYBSKWIADBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433151
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433151
SCANS=6813
39.024757	99.331902
65.03875	148.947006
67.042	590.883545
71.92942	207.327835
72.929047	69.343491
72.936424	740.4198
80.050545	243.233856
81.071404	147.422913
93.04467	181.071213
94.040642	137.562103
94.053207	784.645447
107.060097	83.015236
109.077446	919.448181
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433152
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=hexylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=NCCCCCC
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433152
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433152
SCANS=6814
27.996969	14.754901
29.014996	53.67305
31.989765	89.872055
37.008343	22.425333
37.010532	19.103447
38.002766	57.522133
39.023331	286.742401
39.02504	24.720222
41.002907	59.285778
41.038548	188.738739
41.040421	72.344658
43.055222	26.623095
44.050144	66.234978
53.013996	49.520393
53.99757	15.794035
54.010441	16.054512
58.065151	88.172844
72.080765	31.814991
74.096169	126.274452
102.12851	208.116562
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433154
PEPMASS=190.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC(O)=NC2=CC=CC=C12)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433154
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433154
SCANS=6816
39.022995	863.751587
41.039558	244.455841
44.997967	1345.679443
50.015663	2447.377441
51.023273	15080.898438
52.017773	228.4608
52.031429	220.506882
53.002132	577.040955
53.03907	1066.631836
55.016426	412.744324
61.007462	749.953003
62.015427	1188.278809
63.023209	10365.855469
64.017708	506.988831
64.024666	89.439682
65.038864	5438.300781
65.046387	78.085121
68.013283	712.135193
68.997131	1437.88623
73.005432	129.98938
74.015182	5852.632324
74.021271	80.208405
74.026871	32.47168
75.010498	549.435547
75.022858	51068.421875
75.03212	46.911358
76.018585	2276.857422
76.029869	765.070129
76.828407	85.177284
76.966431	35.609921
77.038567	78121.234375
77.998001	71.609917
78.034035	3413.448242
79.019104	362.127838
80.011101	90.354561
87.023117	79.397118
88.018578	721.724365
88.022415	101.294395
88.902046	33.251839
88.98748	95.046082
89.001976	193.202423
89.017914	65.900795
89.023888	104.724319
89.02726	402.129791
89.0308	259.510406
89.038628	160931.0
89.1689	36.436161
90.033775	5343.750977
90.045311	4413.810059
90.055878	66.478722
91.05397	9782.813477
91.988937	86.982399
92.025078	75.031998
92.049675	3059.892334
92.060387	107.439682
94.064827	530.630066
95.051094	74.170242
98.015343	421.226562
99.023354	1571.703125
100.018112	1676.523315
100.023384	151.227188
100.031975	490.991943
101.038651	92017.226562
102.034111	28310.992188
103.052849	185.801285
105.032753	415.999146
105.036285	167.571411
115.041748	123.90432
115.047707	38.258881
115.947578	70.138245
115.954834	35.347519
116.006897	36.517757
116.015839	183.499847
116.025116	133.758728
116.042542	246.109772
116.049728	232754.265625
116.062843	2993.808105
116.234795	48.521278
116.284798	47.046082
117.03492	986.511841
118.0588	152.418869
118.065369	4588.714355
119.049171	1413.213745
120.044907	5216.235352
126.034538	4604.121582
127.942276	67.616959
128.020203	137.194885
128.028366	97.535362
128.036774	677.455139
128.049927	241992.765625
128.209885	63.13472
128.955734	37.56736
129.033463	651.570557
129.044861	11867.506836
129.068771	42.992958
129.210388	40.262402
129.47818	35.301441
130.029282	29786.546875
130.0504	42.29792
132.044083	1817.455322
144.015076	28.390079
144.044647	55147.152344
146.059921	3799.593994
154.028656	4093.543213
154.04097	783.919434
162.055099	10603.892578
171.351852	46.613441
171.992371	36.304958
171.999115	69.524048
172.012619	81.648956
172.025116	843.27179
172.039841	217813.3125
172.055252	7111.412598
172.2379	124.102722
172.386414	874.548523
172.513153	37.173759
172.977921	38.372494
188.272568	29.2624
190.035675	724.314331
190.050034	265021.53125
190.275742	55.17728
190.926956	36.134811
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433155
PEPMASS=293.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_benzamide [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC(=O)c1cc(O)nc2ccccc12)c1ccccc1
INCHI=InChI=1S/C17H12N2O3/c20-15-10-13(12-8-4-5-9-14(12)18-15)17(22)19-16(21)11-6-2-1-3-7-11/h1-10H,(H,18,20)(H,19,21,22)
INCHIAUX=DHTWZCQXNTUYCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433155
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433155
SCANS=6817
51.023663	67.581467
53.039124	60.749561
61.007862	83.026695
62.015667	64.457664
63.023529	652.710815
65.038414	62.588234
75.022621	125.586021
77.038315	1381.66394
81.057396	67.246437
88.018654	54.134014
89.038574	21457.642578
89.050735	88.055695
90.034103	835.819092
90.046036	566.537048
91.05368	133.4198
92.049171	1277.497437
93.055458	193.788345
93.058739	94.648842
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101.038353	164.505142
101.042076	85.21302
102.033066	80.829048
105.033203	112.510307
109.051727	55.33643
115.850471	85.266228
115.9254	68.498772
115.954697	75.745689
115.972908	78.682457
115.982048	55.260105
115.989357	75.925339
115.996712	61.823856
116.006004	95.902679
116.017929	66.914719
116.02314	91.368782
116.029823	114.953438
116.036453	523.011841
116.038857	286.095764
116.042099	349.94281
116.049759	260062.40625
116.062965	4308.474609
116.151993	59.849358
116.334648	740.18573
116.347992	960.512817
117.045235	210.586197
118.064796	127.395752
120.044456	1979.242188
121.029228	92.271736
121.965523	59.556927
126.033836	56.843994
127.037941	112.960403
127.042221	492.216827
128.049377	3477.510498
129.045563	90.519791
130.028244	76.009636
130.029007	411.228577
131.034424	74.676674
132.045959	98.927773
144.011993	54.281734
144.029785	416.875488
144.03566	54.866768
144.044769	151472.421875
144.059357	2763.171875
144.362213	477.748596
144.376907	579.454224
145.036835	61.025856
146.059586	715.633972
147.066391	74.026436
148.039505	1062.711182
149.04306	85.476875
149.048798	82.531784
162.054672	671.661682
163.057281	103.224213
165.067856	122.493469
171.945648	107.41909
171.983719	57.40818
172.001312	100.957344
172.010025	115.566666
172.02533	798.163818
172.039764	216428.203125
172.055923	7270.873535
172.161835	57.495472
172.386307	787.224426
172.402893	872.990601
173.028381	148.879456
173.035751	103.205734
174.053482	64.492973
177.043976	86.880455
190.048218	92.033318
190.051468	239.735809
191.070923	58.369556
200.03389	79.759918
202.063812	165.00029
218.081177	61.899281
219.091522	514.639038
220.075623	62.861633
223.087769	201.350525
229.075424	323.990021
232.075729	77.675453
233.083405	62.597912
237.10231	581.191406
238.101562	86.220795
247.086212	1201.041382
248.089981	119.485474
257.071411	156.4505
265.097168	3033.523438
275.080597	1160.07312
276.085449	61.753304
292.117096	90.621758
293.09259	7806.125977
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433156
PEPMASS=323.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_amantadine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C20H22N2O2/c23-18-8-16(15-3-1-2-4-17(15)21-18)19(24)22-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H,21,23)(H,22,24)
INCHIAUX=YBKMEDUFPPSEGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433156
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433156
SCANS=6818
67.055367	243.280121
77.03933	362.53772
77.042091	38.178356
79.054291	763.539307
81.070206	188.81044
82.072456	45.413578
91.053886	242.051483
91.05471	29.810799
93.070061	1701.255371
101.038765	52.814438
105.070793	89.653084
107.085297	1058.746826
116.04747	123.400299
116.049774	230.682755
118.066078	49.40752
128.034119	52.174305
128.049545	3202.574707
128.064255	55.445122
133.102203	55.383121
135.117416	4409.172363
136.117767	78.187027
144.044052	168.455719
146.059982	1606.532349
161.072754	96.841125
162.054581	991.749451
171.054169	814.969604
172.039841	153.991379
189.0522	61.162621
189.065979	10134.485352
278.15506	31.195129
295.177032	81.209839
305.163422	109.392609
322.933929	30.67119
323.134766	90.815826
323.155151	206.982742
323.175476	64183.386719
323.196838	176.509979
324.198456	47.780834
325.236298	28.110796
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433157
PEPMASS=325.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_dopamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccc(O)c(O)c1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H16N2O4/c21-15-6-5-11(9-16(15)22)7-8-19-18(24)13-10-17(23)20-14-4-2-1-3-12(13)14/h1-6,9-10,21-22H,7-8H2,(H,19,24)(H,20,23)
INCHIAUX=ZCMXXDSRTMBNLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433157
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433157
SCANS=6820
41.793278	17.879272
66.040825	45.161793
77.039032	137.006912
79.055397	47.352627
84.95932	105.650444
87.044388	93.09581
89.037933	548.426208
92.048363	96.981216
93.031609	74.045006
94.063522	77.111313
95.049255	239.901245
95.085556	41.379181
97.064812	49.669891
99.045319	56.538082
101.058548	52.4184
106.064392	45.845539
107.013702	101.759819
107.048653	124.518723
110.060234	44.369556
110.988358	106.225037
111.044189	55.652927
112.051132	273.99765
116.037704	29.182154
116.049828	7563.84668
116.057426	107.630135
117.057663	190.813553
120.044594	161.651886
122.035301	197.357956
122.060654	63.663288
124.074768	153.20752
125.023781	29.733765
127.040398	74.288948
127.075737	89.856796
128.048203	703.360901
130.064789	25.681974
137.0578	54.362488
137.062668	78.272079
139.061157	95.684105
140.047852	114.491096
144.044754	3240.873047
145.038986	48.088615
147.064819	56.652657
149.047104	48.582592
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153.043533	35.803787
154.086243	1325.470337
154.098602	25.66555
155.070419	3308.929932
156.044449	141.307709
162.055771	106.716614
165.041443	66.011353
166.085846	165.164017
171.055344	211.966019
172.039215	4319.896973
173.131607	28.202419
175.065536	42.243347
177.041306	71.888451
178.085739	237.691391
180.065659	576.879333
182.096054	43.485214
186.057449	36.845848
191.058136	153.415588
192.064972	397.085754
193.0755	42.192688
204.064484	81.513481
206.080856	3376.24292
207.089493	73.598145
221.070786	64.773285
222.077347	151.508942
232.065414	77.24321
235.086975	83.682968
237.10083	78.652702
239.080948	88.732628
249.066025	36.238152
250.079849	103.957932
254.103073	116.194267
261.067383	34.273701
263.080933	134.447449
264.088928	291.276917
267.161346	32.386787
269.131348	162.327682
279.084747	46.196716
279.107727	81.415092
279.114868	144.207153
280.096954	78.12339
281.088928	411.762726
283.107849	249.827621
289.097137	37.020859
293.06842	177.495193
293.090149	127.474236
297.123047	2857.539062
297.135712	149.08139
307.107849	920.676208
309.093414	66.470596
325.097778	46.275871
325.117889	8879.542969
325.137939	15.477383
325.161377	37.11068
325.195099	153.717438
325.211151	143.693481
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433159
PEPMASS=293.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_phenethylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCCc1ccccc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H16N2O2/c21-17-12-15(14-8-4-5-9-16(14)20-17)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,22)(H,20,21)
INCHIAUX=NGUULKZQDAGQKM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433159
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433159
SCANS=6823
20.131594	23.0
53.0415	86.0
65.039185	92.0
77.036667	288.0
77.039268	512.0
79.05381	886.0
79.065887	87.0
89.029526	104.0
89.038048	489.0
91.053032	153.0
91.054474	196.0
92.053421	100.0
94.873047	27.0
99.009331	69.0
101.034187	69.0
101.038155	123.0
103.054138	1037.434814
105.03511	39.0
105.070137	7716.897461
105.081627	55.0
105.103882	34.0
105.495712	27.0
106.998856	33.0
110.819855	23.0
116.026207	102.0
116.049004	4765.384277
116.065536	72.0
117.058784	371.0
120.082642	433.975098
121.052254	76.0
127.041687	234.0
128.041428	83.0
128.048752	2053.326416
129.043381	168.0
129.411606	35.0
130.028534	64.0
130.097183	39.0
135.120026	62.0
143.778152	104.0
144.04454	3444.958008
144.702423	96.0
145.052246	5528.100586
145.627289	33.0
145.824997	26.0
146.06044	341.0
148.038727	84.0
150.091385	53.0
155.061172	54.0
157.049255	59.0
159.068024	106.527397
161.071777	166.0
162.056686	299.0
167.608521	26.0
169.977371	55.0
171.054535	507.0
171.136292	234.0
171.90332	26.0
172.03978	6701.666016
173.047989	277.0
174.551117	27.0
177.043182	219.0
182.094971	43.0
183.056183	50.0
184.451157	25.0
187.05452	94.0
188.088242	26.0
189.066223	934.949524
189.074799	61.78421
191.082397	79.0
192.970551	87.0
201.064621	430.0
202.060791	70.0
202.077621	66.0
206.093292	60.0
216.081177	78.0
217.087204	351.0
218.102875	119.862526
218.195145	35.0
229.086029	148.0
235.014221	82.0
237.100128	80.0
237.1138	43.0
237.379745	47.0
244.073944	55.0
246.091095	766.217407
254.55336	25.0
275.082336	141.208328
275.118286	177.282288
276.150085	24.0
277.110077	98.0
277.639191	28.0
291.107056	62.0
292.205688	57.0
293.047882	59.0
293.054657	92.0
293.128967	8807.234375
293.140808	109.0
293.196564	54.0
294.109558	98.0
294.120819	108.045456
294.141724	39.0
323.93515	29.0
346.211823	25.0
439.753296	24.0
474.518524	35.0
523.217529	33.0
528.988342	27.0
535.982605	31.0
621.104065	29.0
647.213867	33.0
845.777161	25.0
894.147766	31.0
1094.72522	44.0
1280.233398	24.0
1298.496704	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433160
PEPMASS=415.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3,5-bistrifluoromethyl benzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C19H12F6N2O2/c20-18(21,22)11-5-10(6-12(7-11)19(23,24)25)9-26-17(29)14-8-16(28)27-15-4-2-1-3-13(14)15/h1-8H,9H2,(H,26,29)(H,27,28)
INCHIAUX=RSHFXVVYGMJVOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433160
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433160
SCANS=6825
77.038223	122.015244
88.112144	261.728333
89.038429	432.648407
116.049484	10243.082031
116.058418	133.722748
118.064087	244.671417
126.032448	57.02084
127.035973	378.541809
127.042435	145.120209
128.050201	2943.789062
132.042282	52.0
137.019562	85.837357
144.044327	8620.001953
144.058868	64.517899
145.140076	23.921474
146.039642	2550.335938
146.060013	732.998169
157.024002	104.737991
160.062164	99.769562
162.054123	152.628204
164.049057	214.387802
171.053177	134.0
172.039154	8236.206055
173.049393	216.715958
174.034897	12959.106445
174.054443	164.728333
177.032669	266.728851
201.064941	72.649048
203.032166	330.545624
205.026505	4836.496582
207.021332	73.0
222.03598	208.382217
223.047699	184.501648
223.067444	56.314102
225.033401	2076.812988
225.047592	49.403049
227.028198	2193.669434
234.076233	68.193901
235.07991	313.774078
239.095642	96.484375
253.068268	88.58094
258.076019	71.76442
259.085114	51.214741
264.054657	69.795677
270.051239	66.61779
272.07016	55.491993
276.045532	101.974335
281.067963	111.555275
284.064331	564.807739
287.057037	74.183479
290.06012	258.612976
292.053772	44.508007
294.050751	97.377388
299.0784	270.822113
302.055634	126.459747
302.064819	156.356552
304.075073	874.962952
309.062378	200.502914
311.052551	75.796059
312.060181	298.508759
315.039276	96.83812
318.052216	1032.162842
320.045441	57.602642
326.041443	130.153656
327.070831	322.387115
327.079376	104.874969
328.057251	61.560101
329.071655	279.838135
330.052643	518.405457
330.0784	64.887985
335.060455	329.250366
337.058533	271.82724
338.05896	470.829803
346.0495	683.724121
347.076813	328.866516
348.046082	243.665726
350.039917	59.958324
350.058197	264.600098
351.066528	97.052094
352.078979	47.146633
355.072479	489.786926
366.054108	111.581703
369.194733	1062.588257
375.074585	23754.191406
393.085999	788.196228
395.081543	21417.585938
397.072968	113.603668
414.630096	47.099365
414.706299	53.245998
415.060303	165.557053
415.087219	56716.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433161
PEPMASS=347.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-trifluoromethylbenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H13F3N2O2/c19-18(20,21)12-7-5-11(6-8-12)10-22-17(25)14-9-16(24)23-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,22,25)(H,23,24)
INCHIAUX=RRTJNPZIISBMEJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433161
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433161
SCANS=6827
77.036217	40.342396
86.095039	72.864655
89.038528	201.921463
91.054482	93.530067
101.037079	61.639187
105.033722	36.768612
109.044594	116.510567
116.049591	4878.457031
117.05558	256.842926
118.065277	64.965927
120.043709	38.80447
127.035446	3803.464355
127.043793	24.523033
128.049286	636.250854
128.052994	184.37532
129.102493	491.328766
130.098907	58.753418
132.068726	46.566582
137.039703	71.167618
144.044861	3303.17041
144.061493	16.00996
145.051025	973.791626
145.056564	27.392244
145.96196	17.035269
146.036331	18.063194
154.046249	2349.394775
155.053619	452.581909
159.041489	1670.263672
159.052734	41.027641
160.061066	49.160088
160.070786	35.208855
171.050232	117.355278
171.056656	240.488419
172.039001	6965.67627
172.063492	34.700596
173.045334	100.299271
173.070786	66.177773
174.034378	112.998512
174.053604	120.493401
180.061829	49.328075
183.054688	315.561768
187.050354	77.811668
189.065231	39.318619
199.051102	98.198044
200.057938	121.187241
200.090836	155.121353
201.068665	104.758118
202.104919	41.249607
204.047943	30.357178
208.056381	957.070374
215.079147	50.440132
218.100769	27.890778
229.098297	88.464493
229.112045	46.523533
230.090057	155.624146
230.100021	551.609009
231.093857	297.142792
234.034409	122.243019
254.077576	34.338547
257.087799	36.489189
260.069397	28.015505
266.075409	67.05172
273.140991	36.263149
282.068207	42.994579
284.091187	74.379944
287.078064	65.72599
287.084656	57.365788
299.097595	81.087227
300.134369	234.220627
301.137421	2249.590088
307.086304	912.835571
310.070312	108.775734
327.093719	9315.381836
328.085388	40.727421
346.195129	1631.377808
347.099609	1837.503906
347.177521	23.454556
348.11203	83.5644
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433162
PEPMASS=297.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-fluorobenzylamine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccc(F)cc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)10-19-17(22)14-9-16(21)20-15-4-2-1-3-13(14)15/h1-9H,10H2,(H,19,22)(H,20,21)
INCHIAUX=SHQCCWOWMLOYHE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433162
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433162
SCANS=6829
34.481445	30.0
45.015606	75.0
51.023891	94.0
58.858799	102.0
61.00584	68.0
76.027649	58.0
77.036835	166.0
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83.028412	381.655182
83.046951	71.0
87.044762	77.0
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91.052834	93.657684
91.055565	149.342316
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104.049858	271.0
107.063164	88.0
109.044937	8740.953125
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116.043213	76.0
116.049294	451.029419
116.061287	90.0
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118.06179	75.0
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120.043709	75.0
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123.091934	214.0
124.055763	2389.242188
124.097694	69.0
125.064079	87.0
127.043594	145.0
128.049637	4610.904785
128.079376	120.0
128.932785	34.0
129.04483	95.0
129.058289	95.0
131.821304	153.0
132.042297	81.0
132.045685	76.0
138.28891	69.0
144.045349	807.099792
145.051773	1758.861328
145.057877	313.434784
146.060059	4018.757812
149.051239	53.0
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162.049103	56.0
162.055023	356.0
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171.055054	369.0
172.03862	638.322266
173.072144	67.0
173.521545	70.0
174.054718	312.992523
174.613693	29.0
174.995911	60.0
177.035309	81.0
177.043182	70.0
187.053421	175.0
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192.041046	56.0
198.070908	61.0
201.064789	1083.698486
204.081223	31.0
209.074265	28.0
211.076324	65.0
211.099258	72.0
212.975616	65.0
222.072357	94.289474
224.086609	138.83606
225.087234	232.0
226.115479	35.0
229.074585	109.0
234.073685	109.0
235.075302	178.0
236.088516	254.256409
239.118942	57.0
239.143356	76.0
250.06485	98.0
252.087891	98.0
255.090454	53.0
266.090942	76.0
267.292969	29.0
269.107544	93.0
277.095673	100.0
279.091888	402.0
279.101013	68.0
280.082642	66.0
295.08783	108.0
296.167328	58.0
296.196198	82.0
297.093475	62.0
297.103088	14738.0
297.13089	100.0
297.416687	33.0
298.24762	33.0
299.904449	34.0
300.913422	31.0
315.512909	36.0
337.858307	27.0
371.36322	27.0
538.711182	29.0
540.884338	39.0
634.895752	28.0
691.410889	33.0
837.050781	31.0
1201.897217	29.0
1265.908936	31.0
1289.86792	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433163
PEPMASS=279.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_benzyl amine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(NCc1ccccc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C17H14N2O2/c20-16-10-14(13-8-4-5-9-15(13)19-16)17(21)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,21)(H,19,20)
INCHIAUX=USLUCLVXNFSRDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433163
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433163
SCANS=6831
41.853931	42.0
58.067429	56.0
62.559196	93.0
65.03933	258.558563
70.325691	35.0
75.022713	81.0
77.038635	287.078033
79.054268	162.0
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84.082375	109.0
89.030457	71.0
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90.83815	43.0
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91.054237	13874.0
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101.039009	352.0
102.034363	189.0
105.840553	82.0
106.030457	77.0
106.064369	2131.001221
107.050919	46.0
109.101334	51.0
115.054741	95.0
116.050415	1760.852173
116.65303	34.0
117.050858	90.0
117.057884	270.0
117.062599	111.0
118.065613	815.115601
118.070366	94.0
118.080017	43.0
119.049072	40.0
120.044792	64.0
121.027283	121.0
121.03054	76.0
121.055511	105.0
123.091843	53.0
123.118118	111.0
127.043617	288.0
128.049271	6816.017578
129.045273	100.0
129.10231	204.0
129.265732	35.0
129.769897	31.0
130.043167	92.0
132.044556	118.0
132.047958	137.0
134.058945	50.0
138.067383	89.0
143.055038	63.0
144.044769	1295.286255
146.06041	5205.900391
147.085892	44.0
149.023422	1769.358887
151.082993	110.0
155.062408	89.0
156.043427	379.0
158.061066	79.0
160.058243	48.0
160.076965	107.0
162.016449	38.0
162.054779	449.385956
166.07666	86.0
169.039642	74.0
171.054733	118.0
172.03923	1755.299805
173.050079	103.0
173.078629	67.0
174.05484	1080.599976
175.074234	71.0
175.149948	63.0
177.041885	62.0
179.073334	97.0
181.103104	50.0
186.054581	121.0
189.054276	63.0
189.06604	260.0
191.180618	91.0
194.090576	33.0
194.097458	86.0
194.516937	36.0
197.069626	58.0
201.047729	98.0
201.063019	139.0
206.095795	381.0
207.061844	82.0
208.112381	110.0
216.080032	230.0
217.091278	218.375
218.072739	92.0
218.093826	919.45459
218.126648	56.0
220.070496	71.0
232.07399	42.0
232.102539	43.0
233.098709	81.0
234.087936	234.0
236.108505	93.969139
236.168213	54.0
243.093033	104.0
244.073944	72.0
251.116623	151.0
261.102661	51.0
267.651184	33.0
277.10321	193.0
279.016968	107.0
279.113159	15544.145508
279.453888	62.0
279.848206	54.0
280.06778	56.0
280.102448	55.0
280.209808	37.0
280.560059	42.0
281.53598	37.0
705.011963	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433164
PEPMASS=283.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-fluoroaniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(F)cc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H11FN2O2/c17-10-5-7-11(8-6-10)18-16(21)13-9-15(20)19-14-4-2-1-3-12(13)14/h1-9H,(H,18,21)(H,19,20)
INCHIAUX=LDRDWNBJXBAVAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433164
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433164
SCANS=6833
45.035465	69.0
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58.064423	69.0
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110.048431	54.0
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116.05703	65.0
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117.065804	81.0
118.067146	67.0
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127.042343	1997.453125
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128.049332	4886.005371
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168.050064	307.860474
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200.047623	68.0
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210.070557	158.0
212.039276	63.0
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236.071701	129.0
236.07431	90.0
236.076752	140.0
237.072769	88.0
237.082657	791.358582
239.099106	68.0
240.0811	67.0
241.072784	95.0
246.058716	90.0
247.065475	1273.494873
248.048416	60.0
255.091934	914.037415
263.081726	54.0
265.076172	2294.935059
282.177002	75.0
283.087433	31145.177734
283.195587	55.0
284.102325	132.0
284.13446	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433165
PEPMASS=281.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-amino phenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccc(O)cc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H12N2O3/c19-11-7-5-10(6-8-11)17-16(21)13-9-15(20)18-14-4-2-1-3-12(13)14/h1-9,19H,(H,17,21)(H,18,20)
INCHIAUX=IFAQLTBOYFDEDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433165
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433165
SCANS=6835
63.025372	81.86068
65.038094	137.414017
80.049606	266.12851
89.038315	797.396973
89.056763	39.239136
93.032822	230.692657
93.058441	72.115616
101.037598	160.46933
108.044304	597.777161
116.049477	6483.037109
116.062881	51.115616
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120.043602	302.239136
127.039505	342.332581
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128.050217	1146.445557
132.043991	50.099815
134.058823	123.985603
136.04039	458.458099
142.053421	136.163025
144.04451	5323.157715
149.049438	119.239136
159.031021	62.641296
162.055374	1831.786133
172.039291	8617.079102
177.042862	148.450623
180.079514	145.574127
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207.089462	73.203583
235.085556	138.086914
236.070557	79.776665
239.083893	169.298401
245.070251	801.593018
253.095825	281.299469
263.081024	1159.991699
281.09198	6200.274902
282.311707	24.370556
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433166
PEPMASS=265.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_aniline [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccccc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H12N2O2/c19-15-10-13(12-8-4-5-9-14(12)18-15)16(20)17-11-6-2-1-3-7-11/h1-10H,(H,17,20)(H,18,19)
INCHIAUX=FUANIRTWAKKGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433166
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433166
SCANS=6836
51.022877	74.916031
65.0383	71.523834
74.015602	76.29686
75.023155	377.728058
77.038315	1158.330444
89.038559	878.342346
90.03952	80.162514
92.049004	2929.384033
93.055855	110.159798
100.031479	88.249191
101.038734	495.38028
102.032127	133.820694
116.049706	6855.910645
116.057854	66.442581
118.06546	290.382324
120.044952	3252.624268
127.042122	1411.797729
128.0495	5038.268066
128.057053	46.0
130.025665	59.392197
130.029037	125.299576
132.045059	65.280067
144.044556	5617.12207
145.052109	8015.224609
146.051422	165.744858
149.045395	191.476166
149.049759	115.366745
159.031891	77.885155
162.054657	1776.365479
165.070587	237.41713
172.039154	3662.127197
180.083466	108.918747
195.089859	97.337654
201.060638	54.803902
204.067291	55.344528
208.098145	48.605091
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219.091492	915.837219
220.072815	106.456657
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229.075317	1073.563721
237.101669	1852.493774
238.11235	111.313652
247.086975	1801.026001
247.10347	82.050385
265.097198	17151.769531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433167
PEPMASS=266.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_4-aminopyridine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Nc1ccncc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C15H11N3O2/c19-14-9-12(11-3-1-2-4-13(11)18-14)15(20)17-10-5-7-16-8-6-10/h1-9H,(H,18,19)(H,16,17,20)
INCHIAUX=UQYUFAZPSXHZLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433167
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433167
SCANS=6838
121.03923	59.610439
134.047699	192.308853
166.065048	111.93573
193.076279	113.844376
195.053238	93.908974
219.07692	80.610115
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238.096329	1889.22644
248.08168	147.551544
266.091705	4100.121582
289.775299	27.272757
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433168
PEPMASS=259.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_morpholine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(c1cc(O)nc2ccccc12)N1CCOCC1
INCHI=InChI=1S/C14H14N2O3/c17-13-9-11(10-3-1-2-4-12(10)15-13)14(18)16-5-7-19-8-6-16/h1-4,9H,5-8H2,(H,15,17)
INCHIAUX=FFNMDGFVDUYRFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433168
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433168
SCANS=6839
24.410872	44.0
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153.866837	23.0
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170.058441	87.0
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215.081604	65.0
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259.104401	891.679077
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285.198242	21.0
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338.310059	29.0
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632.541199	33.0
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1146.945435	25.0
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1205.200317	36.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433169
PEPMASS=427.238
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(CC)cc1)c1ccnc2ccccc12
INCHI=InChI=1S/C28H30N2O2/c1-3-19-9-11-21(12-10-19)28(31)32-27(24-13-15-29-25-8-6-5-7-23(24)25)26-17-22-14-16-30(26)18-20(22)4-2/h4-13,15,20,22,26-27H,2-3,14,16-18H2,1H3/t20-,22-,26-,27-/m0/s1
INCHIAUX=NDMNEYBMBDUOGV-LQMNMMRTSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433169
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433169
SCANS=6841
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220.111542	1565.476807
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224.144943	88.871902
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232.098282	84.261162
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233.109222	163.197495
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236.124161	300.735321
236.143646	1374.608643
244.107544	110.346893
246.127426	1950.778198
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248.129517	180.869461
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250.139847	128.479584
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260.143433	566.975586
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275.147736	72.96772
275.15564	407.568848
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277.169952	149730.578125
277.190308	2261.427246
277.61087	198.44017
277.629791	412.283173
293.164764	116.413414
427.149078	85.693108
427.165833	92.974586
427.210236	278.775726
427.237885	107872.960938
427.265289	1199.557739
427.809204	309.058044
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433170
PEPMASS=153.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C1=CC=C(O)C=C1O)=O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433170
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433170
SCANS=6843
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70.943222	97.0
70.982285	97.0
72.936577	42.0
73.796059	28.0
75.021629	92.0
77.03878	871.131226
79.055153	67.0
80.026299	145.0
80.056641	146.0
81.046661	71.0
82.040047	250.0
82.042892	255.0
83.062943	95.0
84.015251	98.0
92.025291	688.283813
92.027473	328.0
93.033966	625.0
93.068054	123.0
93.465401	21.0
94.043404	105.0
95.049805	128.0
97.010635	92.0
99.976593	25.0
100.943771	56.0
104.539009	26.0
106.063797	94.0
107.049706	74.0
107.052773	79.0
110.036781	1088.35144
110.076195	60.0
120.019775	96.0
125.061783	740.705872
134.99614	124.0
135.043137	60.0
138.073151	121.0
150.040695	67.0
151.039062	184.0
152.068222	50.0
153.054886	435.686401
180.628448	27.0
192.735382	29.0
199.760803	21.0
211.412552	21.0
261.652374	25.0
275.762726	27.0
382.773895	21.0
396.918549	30.0
422.099091	21.0
475.936279	25.0
484.565643	26.0
490.261871	25.0
511.434235	29.0
569.715515	23.0
606.482605	25.0
699.948425	27.0
711.541687	21.0
713.41156	27.0
732.416077	23.0
749.586243	26.0
783.796631	26.0
882.173645	22.0
913.585327	25.0
930.106384	21.0
934.206238	30.0
1023.143494	25.0
1028.110718	21.0
1036.238281	37.0
1044.831543	35.0
1055.824951	21.0
1072.516724	48.0
1093.515015	21.0
1113.152588	23.0
1149.309937	21.0
1168.097534	40.0
1178.290161	46.0
1230.335693	21.0
1242.913208	21.0
1270.541382	30.0
1279.779541	24.0
1291.744751	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433171
PEPMASS=319.263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccc(CC)cc1
INCHI=InChI=1S/C21H34O2/c1-3-5-6-7-8-9-10-11-12-13-18-23-21(22)20-16-14-19(4-2)15-17-20/h14-17H,3-13,18H2,1-2H3
INCHIAUX=ASMYFCZGPFQNCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433171
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433171
SCANS=6844
20.110445	22.0
20.65836	33.0
22.5103	23.0
25.235359	39.0
25.727936	22.0
25.809576	21.0
26.861181	22.0
28.18256	25.0
32.191895	29.0
32.823631	25.0
33.520317	25.0
33.536316	30.0
38.825455	27.0
50.663353	23.0
57.069916	366.939392
57.946888	21.0
62.362396	23.0
73.211517	27.0
73.831642	39.0
77.036667	229.0
77.039032	193.0
79.054283	4042.648926
79.066536	28.0
83.251869	26.0
85.101822	192.0
86.973701	27.0
91.501244	21.0
92.855881	33.0
103.053398	208.0
105.034897	50.0
105.066246	77.0
105.069664	58.411724
105.071945	118.588272
105.805832	67.0
107.085365	1112.0
108.728371	23.0
120.53698	21.0
123.046577	259.370789
124.966263	22.0
127.540482	23.0
133.065445	1383.550537
133.319611	50.0
135.04425	94.0
139.211639	21.0
140.852051	36.0
151.075272	7437.975098
152.076645	217.0
155.064957	23.0
159.081238	25.0
180.155304	21.0
196.843018	21.0
202.534241	23.0
204.035248	23.0
210.179092	21.0
224.139832	27.0
234.730728	21.0
253.409531	21.0
262.174469	23.0
264.261871	23.0
274.749359	23.0
278.30481	21.0
280.049011	22.0
280.913208	21.0
284.886108	29.0
288.196381	27.0
290.980225	23.0
317.791351	31.0
318.296356	30.0
330.283813	27.0
353.430511	26.0
366.859009	21.0
392.121002	22.0
422.95282	27.0
454.221375	24.0
508.472992	26.0
524.988831	29.0
553.762512	23.0
629.065308	24.0
686.096375	42.0
686.171326	28.0
696.035583	22.0
704.060364	23.0
718.049194	23.0
854.838867	29.0
867.712524	37.0
897.876831	23.0
909.286743	29.0
952.485291	22.0
953.71283	29.0
969.558655	27.0
976.295471	23.0
979.859436	27.0
990.664856	35.0
1001.345337	24.0
1039.149414	23.0
1045.523438	37.0
1084.47937	32.0
1106.36499	33.0
1198.06311	23.0
1199.429565	22.0
1203.119385	22.0
1206.105591	30.0
1216.028687	22.0
1297.918457	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433172
PEPMASS=235.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OC(CC)C(C)C)cc1
INCHI=InChI=1S/C15H22O2/c1-5-12-7-9-13(10-8-12)15(16)17-14(6-2)11(3)4/h7-11,14H,5-6H2,1-4H3
INCHIAUX=XNLBWAPLIVMHHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433172
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433172
SCANS=6845
57.070503	638.461243
77.041222	84.602997
95.047752	186.942703
107.049202	202.072327
123.042976	429.099579
133.065308	267.93808
163.075195	312.228638
179.106308	5564.703613
190.121765	13.120439
219.13649	171.154434
235.169403	5476.009277
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433173
PEPMASS=245.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_4-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OC=C/C=C(\C)C=O)cc1
INCHI=InChI=1S/C15H16O3/c1-3-13-6-8-14(9-7-13)15(17)18-10-4-5-12(2)11-16/h4-11H,3H2,1-2H3/b10-4?,12-5+
INCHIAUX=CBFDBCXPTULUBY-FMCUAPCGSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433173
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433173
SCANS=6846
22.420513	43.0
29.239349	35.0
31.791763	32.0
43.054451	113.0
55.339134	28.0
57.796024	21.0
58.025784	27.0
71.142799	30.0
95.048828	111.0
100.491234	21.0
108.085289	109.0
132.902985	35.0
133.065689	100.0
139.650879	25.0
202.100616	39.0
207.329453	29.0
208.496048	65.0
224.794724	21.0
242.334534	21.0
245.150375	86.0
247.310165	21.0
253.420563	26.0
267.773254	21.0
276.306915	21.0
321.150909	27.0
324.353912	22.0
326.999847	34.0
441.663147	20.0
469.765808	25.0
519.58844	23.0
564.876709	20.0
712.610535	21.0
761.687927	30.0
838.012207	21.0
866.910645	24.0
898.388489	29.0
988.157349	31.0
1005.455383	21.0
1014.401062	24.0
1022.263	21.0
1036.565308	29.0
1167.210693	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433174
PEPMASS=222.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OCC(C)(C)N)cc1
INCHI=InChI=1S/C13H19NO2/c1-4-10-5-7-11(8-6-10)12(15)16-9-13(2,3)14/h5-8H,4,9,14H2,1-3H3
INCHIAUX=TUIYLMKLYBKCNG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433174
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433174
SCANS=6847
44.013844	876.574646
45.033337	122.82766
51.023991	250.292816
53.038754	88.076218
55.017822	108.709579
55.054626	810.235779
66.046982	60.420582
72.046768	48.827076
72.081017	1089.432251
73.065033	584.655273
77.038483	6588.038574
79.054321	19739.384766
79.060226	30.984753
79.067299	82.285622
79.474167	28.922668
89.04287	64.349045
90.044785	182.903931
90.047531	83.907448
91.054024	413.071259
103.054146	5137.195312
104.062279	62.921185
105.033424	353.494476
105.070084	11885.208008
105.080383	114.802696
107.048569	279.232269
107.08577	3020.38501
109.06456	88.148781
111.080009	43.329914
117.057388	120.073715
117.068825	61.509373
118.039619	156.087891
118.042931	137.717972
119.049629	110.797867
121.063492	64.364586
123.079796	108.473335
132.07959	339.876953
132.522232	59.442463
133.064972	52061.335938
133.076172	851.886536
133.766953	30.472277
135.044662	176.193649
136.042358	23.740025
149.062485	79.795692
150.091278	8876.633789
163.076248	46.85421
178.12059	120.254898
205.122787	86.113632
205.142838	25.221258
222.110138	24.263361
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433176
PEPMASS=219.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OCC=C(C)C)cc1
INCHI=InChI=1S/C14H18O2/c1-4-12-5-7-13(8-6-12)14(15)16-10-9-11(2)3/h5-9H,4,10H2,1-3H3
INCHIAUX=GSCBZQNTZAPPKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433176
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433176
SCANS=6851
20.663742	50.0
27.49074	38.0
29.014633	96.0
37.010193	69.0
39.022774	201.0
39.025196	178.0
40.878872	30.0
41.003242	29.0
41.03857	372.0
41.041161	94.0
43.054447	71.0
51.022861	43.0
51.027794	62.0
53.038303	75.0
55.056908	105.0
57.069225	44.0
62.238575	35.0
67.028038	116.0
69.070656	945.0
75.018196	109.0
77.025169	36.0
77.038345	1541.0
78.367104	71.0
79.028816	98.0
79.054131	1741.291992
80.443756	38.0
81.071518	75.0
91.048767	116.0
91.054504	971.0
92.856834	29.0
93.070236	205.0
94.041466	96.0
96.978546	33.0
97.064072	80.0
103.052612	372.016998
103.055489	491.983002
105.070068	1749.872192
106.070351	80.033089
106.845612	29.0
107.085152	234.0
107.094604	123.0
109.075363	80.0
109.09906	73.0
110.244965	31.0
111.081543	64.0
115.052986	219.0
117.068817	58.0
121.074875	111.0
123.079063	176.0
123.091682	93.0
124.121719	55.0
125.081001	69.0
126.104904	75.0
128.059143	81.0
129.079453	60.0
132.060318	98.0
133.065292	4318.578613
133.077667	348.0
133.100967	87.0
135.11879	101.0
136.108078	84.0
137.096344	70.0
139.662521	32.0
144.078796	90.0
146.447617	29.0
147.080505	795.471802
147.091888	144.0
147.934326	35.0
148.110779	75.0
150.098679	75.0
151.075668	450.104156
154.648727	28.0
158.112045	45.0
160.087082	67.0
161.09523	361.0
164.104279	75.0
174.104568	70.0
176.586929	29.0
186.130356	78.0
187.087296	88.0
201.115723	63.0
201.161911	88.0
207.474365	42.0
217.096817	53.0
218.153091	92.0
218.163742	111.0
218.195801	104.0
220.112152	54.0
220.201462	41.0
221.293579	29.0
223.05545	44.0
239.308975	33.0
248.619904	47.0
250.228027	34.0
260.418488	31.0
261.575714	30.0
308.880829	31.0
351.78714	29.0
374.411346	40.0
379.683777	37.0
390.294373	31.0
498.940094	39.0
521.107605	35.0
644.371582	29.0
685.001038	51.0
709.653076	31.0
808.452881	33.0
867.506226	35.0
1052.614746	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433177
PEPMASS=221.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OCC=CCO)cc1
INCHI=InChI=1S/C13H16O3/c1-2-11-5-7-12(8-6-11)13(15)16-10-4-3-9-14/h3-8,14H,2,9-10H2,1H3
INCHIAUX=MSVCKZDIHFOUPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433177
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433177
SCANS=6852
81.069489	144.09877
93.067963	125.786682
115.054245	85.813171
121.065102	160.39801
137.058502	455.029053
179.105377	143.938431
221.115921	137.745178
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433178
PEPMASS=327.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)OCCOCCOCCOCCO)cc1
INCHI=InChI=1S/C17H26O6/c1-2-15-3-5-16(6-4-15)17(19)23-14-13-22-12-11-21-10-9-20-8-7-18/h3-6,18H,2,7-14H2,1H3
INCHIAUX=IKKNFYQHKVMTKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433178
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433178
SCANS=6854
77.037971	418.846375
79.054886	797.336487
86.095459	52.0298
105.069374	2127.38501
119.086517	52.283237
120.043549	16.58684
133.064865	14599.071289
133.077377	235.717667
137.060486	61.56638
140.065247	75.507469
177.059525	71.483871
177.091141	18032.695312
190.02626	69.87854
257.126404	27.216208
267.161713	43.779129
328.153778	53.28212
328.168396	116.151352
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433182
PEPMASS=315.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)cc1
INCHI=InChI=1S/C18H18O5/c1-4-12-5-7-14(8-6-12)18(20)23-17-15(21-2)9-13(11-19)10-16(17)22-3/h5-11H,4H2,1-3H3
INCHIAUX=VDCXMOVUZJDPFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433182
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433182
SCANS=6859
50.015358	124.375786
51.023422	147.70578
53.039265	363.770691
55.019791	85.464706
65.039047	264.940704
66.046448	45.15707
69.071083	24.356247
75.022598	17.468895
77.038605	17206.929688
77.04818	59.06501
78.865402	12.191494
79.028442	65.150757
79.044342	54.933533
79.049599	29.976875
79.054298	34679.734375
81.070137	416.09198
89.037193	73.644524
90.045685	245.219543
91.054932	378.407867
93.068947	41.326275
94.04174	204.618362
95.048615	424.817108
103.054337	33616.3125
103.062141	18.502708
104.061699	490.681274
104.069199	111.563431
105.02639	65.265022
105.034393	83.038406
105.040512	77.954201
105.044502	173.393326
105.055305	11.829016
105.058472	149.237671
105.061821	77.10257
105.069969	89845.726562
105.08239	43.75206
105.156281	55.216518
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107.0504	145.380692
107.087021	115.920235
108.021126	21.31078
109.064583	221.19072
111.082695	23.816406
118.041054	363.25528
119.048798	24.137297
123.08017	2510.150879
125.097328	74.629715
132.535828	27.390394
132.681931	73.208931
132.755569	48.802292
132.964722	46.254814
132.980484	41.268661
132.99437	40.201115
132.997513	66.229553
133.004898	88.906708
133.013336	51.375961
133.020355	55.02216
133.029938	141.595184
133.036316	221.065262
133.042618	112.251228
133.052414	689.286743
133.056564	2814.85376
133.065094	481571.1875
133.078674	25505.695312
133.254517	127.978867
133.310684	33.832943
133.322586	170.604156
133.361832	332.487793
133.369888	1514.431274
133.379913	1363.178955
133.385178	649.539734
133.54776	22.33124
133.555023	11.847074
133.624191	28.950949
133.635269	17.116562
133.643753	73.811798
133.678467	21.417322
133.716965	37.403328
133.811264	56.455807
133.866135	44.591129
133.888702	14.642373
133.970245	33.369488
134.072983	178.748001
134.240082	18.101309
134.258972	11.521611
134.271423	25.043156
134.401077	32.395287
149.023315	68.980324
149.095718	22.900303
171.083099	41.784115
173.092941	68.791275
187.112564	164.694397
199.108017	60.066185
314.238495	87.237823
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433183
PEPMASS=285.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2cc(OC)ccc2C=O)cc1
INCHI=InChI=1S/C17H16O4/c1-3-12-4-6-13(7-5-12)17(19)21-16-10-15(20-2)9-8-14(16)11-18/h4-11H,3H2,1-2H3
INCHIAUX=MBYYECIJJNFGCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433183
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433183
SCANS=6861
49.658497	42.0
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58.064869	87.0
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100.580269	79.0
102.04512	96.0
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125.952057	54.0
129.07048	67.0
132.088669	58.0
132.297409	70.0
132.869995	66.0
132.906387	72.0
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133.014465	125.0
133.021301	69.0
133.030396	60.0
133.039505	56.0
133.043045	135.0
133.051788	115.0
133.064941	93359.898438
133.076843	1699.472412
133.377716	54.0
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133.410767	42.0
134.034866	37.0
134.099197	62.0
134.360611	41.0
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171.026321	37.0
173.172363	73.0
190.172852	77.0
194.071808	65.0
197.041016	65.0
199.150436	63.0
203.998627	98.0
209.029205	72.0
210.048965	75.0
211.056259	92.204224
215.111176	81.0
225.069946	86.0
225.075867	176.0
226.077621	93.0
227.051865	62.0
239.080078	87.0
239.091248	139.0
242.10878	66.0
253.104935	71.0
267.153625	60.0
268.125885	102.0
269.131195	55.0
285.128693	149.0
346.079254	46.0
946.957397	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433185
PEPMASS=241.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2ccc(C)cc2)cc1
INCHI=InChI=1S/C16H16O2/c1-3-13-6-8-14(9-7-13)16(17)18-15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3
INCHIAUX=IGDWXLWMBIVMFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433185
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433185
SCANS=6863
51.023014	317.948944
53.038441	117.673378
65.037804	88.618286
77.038666	5576.824707
79.054207	7485.430176
89.037735	69.51075
103.054001	6047.424316
103.083839	57.086025
104.061218	151.741928
105.069809	10183.513672
105.081284	84.072571
123.080933	295.581421
133.053299	65.025536
133.064911	37034.902344
133.071701	312.42334
133.077484	415.624847
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433186
PEPMASS=299.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2ccc(CC(=O)OC)cc2)cc1
INCHI=InChI=1S/C18H18O4/c1-3-13-4-8-15(9-5-13)18(20)22-16-10-6-14(7-11-16)12-17(19)21-2/h4-11H,3,12H2,1-2H3
INCHIAUX=ANQKIIOVAUBXSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433186
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433186
SCANS=6864
69.070877	73.283974
77.038429	7620.848145
79.054192	11811.149414
103.05439	10549.553711
105.069939	28251.699219
123.080948	665.493286
133.065033	115921.789062
133.077454	1459.693848
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433188
PEPMASS=243.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2ccc(O)cc2)cc1
INCHI=InChI=1S/C15H14O3/c1-2-11-3-5-12(6-4-11)15(17)18-14-9-7-13(16)8-10-14/h3-10,16H,2H2,1H3
INCHIAUX=XMJKIWHFALGYCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433188
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433188
SCANS=6867
20.552662	27.0
37.008991	53.0
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50.015125	75.0
51.024273	84.0
55.054714	228.0
55.284096	88.0
55.295101	29.0
65.038109	67.0
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71.084557	67.0
77.038315	7589.393555
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78.043915	111.398849
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79.693314	27.0
81.06974	60.0
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93.068031	66.0
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102.582054	52.0
103.054291	8447.891602
103.263725	35.0
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105.260521	52.0
105.960159	33.0
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118.042305	83.0
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134.272568	51.0
134.388062	33.0
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137.096359	69.0
151.14975	47.0
158.072357	75.0
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165.127136	118.0
168.057388	79.0
170.703903	29.0
184.053772	54.0
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226.077621	85.0
242.105713	75.0
263.944397	36.0
265.79425	30.0
289.178772	34.0
322.675079	30.0
362.204193	36.0
402.267334	28.0
486.33728	28.0
504.569244	37.0
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708.61261	35.0
765.611389	28.0
767.151917	36.0
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902.302246	30.0
909.251038	31.0
920.648743	38.0
933.033325	33.0
942.929626	31.0
1080.736328	35.0
1192.646118	32.0
1213.638672	28.0
1238.579102	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433189
PEPMASS=403.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
INCHI=InChI=1S/C27H30O3/c1-3-17-4-6-18(7-5-17)26(29)30-20-9-11-21-19(16-20)8-10-23-22(21)14-15-27(2)24(23)12-13-25(27)28/h4-7,9,11,16,22-24H,3,8,10,12-15H2,1-2H3/t22-,23-,24+,27+/m1/s1
INCHIAUX=ORKHXXUNSMCKGH-INADMSBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433189
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433189
SCANS=6869
28.337816	80.0
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103.054741	174.0
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105.069305	374.839996
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111.006683	178.0
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131.070068	93.0
133.059402	489.653564
133.065002	9292.595703
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133.086304	8723.860352
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264.115936	88.0
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267.115295	405.366791
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275.132202	79.0
281.136078	13610.680664
282.163147	92.0
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309.131317	2910.760742
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327.141479	1833.72876
365.180695	190.758392
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365.390228	95.0
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369.15274	3847.11792
369.198547	92.0
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382.739075	90.0
383.203125	1524.666626
407.2258	107.0
407.260193	229.530975
424.063507	79.0
424.218414	117.0
424.248871	237.0
424.304199	196.0
424.496368	102.0
424.96814	95.0
425.098114	139.345078
425.164001	121.0
425.173431	170.0
425.193146	213.202286
425.214844	158650.140625
425.24057	1511.0
425.265137	137.0
425.52243	91.0
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425.78595	727.601318
426.08551	81.0
426.173492	216.0
426.20108	243.0
426.645477	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433190
PEPMASS=255.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2cccc(C=O)c2)cc1
INCHI=InChI=1S/C16H14O3/c1-2-12-6-8-14(9-7-12)16(18)19-15-5-3-4-13(10-15)11-17/h3-11H,2H2,1H3
INCHIAUX=YNOGTUQSNCMSPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433190
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433190
SCANS=6871
38.016041	64.638802
51.022861	50.50906
53.039024	120.355759
77.038475	4848.736816
79.054245	6600.603027
79.066017	63.409859
81.071945	91.201164
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102.047035	113.047775
103.054222	5243.294434
104.055664	85.874969
105.070168	8958.943359
107.084923	86.742233
118.040703	77.086143
123.078064	73.591805
130.16156	60.06348
133.044052	57.606991
133.053757	85.017593
133.06485	33777.0
133.076691	614.778809
135.117081	36.153503
149.131409	42.685322
153.067947	53.592957
155.085846	65.993034
163.14917	60.103165
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433192
PEPMASS=255.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2ccccc2CC)cc1
INCHI=InChI=1S/C17H18O2/c1-3-13-9-11-15(12-10-13)17(18)19-16-8-6-5-7-14(16)4-2/h5-12H,3-4H2,1-2H3
INCHIAUX=KNJKRPPWAGIOPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433192
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433192
SCANS=6874
51.023453	2131.063965
77.038536	57137.039062
79.054153	98804.609375
79.058556	84.542877
79.064636	313.617218
83.085114	150.163483
85.064003	116.400131
91.054382	745.271362
94.040588	563.434387
95.048836	476.24292
101.090805	65.05471
103.054192	63868.460938
105.070007	118477.140625
105.080956	94.254227
123.080177	2283.438721
123.11795	77.418152
128.058273	110.854317
132.943588	36.563614
133.006744	23.672819
133.065002	324834.09375
133.078629	11867.844727
133.362091	46.909031
133.756546	29.727312
134.059998	54.745331
134.389465	22.218193
157.061905	94.436165
185.132477	112.254448
195.116364	97.181717
199.150375	212.853882
255.143356	73.963524
255.175812	149.47287
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433193
PEPMASS=275.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccc(C(=O)Oc2coc(CO)cc2=O)cc1
INCHI=InChI=1S/C15H14O5/c1-2-10-3-5-11(6-4-10)15(18)20-14-9-19-12(8-16)7-13(14)17/h3-7,9,16H,2,8H2,1H3
INCHIAUX=BZBZLYYZAVSDQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433193
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433193
SCANS=6875
37.007919	96.521591
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42.046848	122.604813
51.023602	276.637726
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132.08316	199.992554
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144.05394	57.59444
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145.101807	112.377785
147.076797	37.430969
147.117279	45.087555
147.98143	80.454544
148.120865	25.723658
149.058655	68.022514
151.075317	3898.519043
152.083313	45.191986
155.048691	20.81098
157.064346	57.744202
160.109467	52.545677
161.117722	25.170057
169.014069	53.235912
171.082001	68.073738
187.061356	30.709757
189.020828	175.306549
199.074265	41.030128
200.07991	39.874783
215.068817	75.054604
228.03624	21.699841
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229.051163	70.159286
229.085754	141.391815
231.099716	192.897827
246.122467	79.319359
257.078888	339.504547
258.084229	44.364578
275.076508	42.211082
275.09137	24505.267578
276.080841	23.067553
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433195
PEPMASS=151.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-ethylbenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=C(CC)C=C1
INCHI=InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)
INCHIAUX=ZQVKTHRQIXSMGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433195
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433195
SCANS=6878
28.528276	90.0
29.002949	65.0
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31.989567	438.0
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81.070641	89.0
89.038582	1482.683105
91.05442	2964.869385
95.044991	107.0
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102.046249	716.0
103.049286	77.0
103.054077	17548.962891
103.105385	87.0
104.063766	374.0
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105.033745	2612.167725
105.045441	1014.850342
105.070183	25302.736328
105.076385	62.0
107.086266	718.0
107.090546	107.0
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109.029022	105.0
113.839653	90.0
115.054565	60.0
118.039474	124.625664
118.042976	121.374336
121.030388	58.0
122.035439	75.0
123.042961	982.496765
123.080788	423.463409
127.649734	83.0
133.064957	22941.0
133.076828	1121.0
133.085052	62.0
135.044464	469.517548
136.042511	81.0
151.075592	751.729187
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433197
PEPMASS=271.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=DNXHEGUUPJUMQT-CBZIJGRNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433197
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433197
SCANS=6880
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272.140533	65.0
402.898865	39.0
512.293579	31.0
935.835266	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433199
PEPMASS=295.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=KMPWYEUPVWOPIM-LSOMNZGLSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433199
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433199
SCANS=6883
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295.160065	304.255463
295.180969	138793.15625
295.202087	3218.3396
295.634888	205.243576
295.655548	571.14563
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433200
PEPMASS=465.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=OJYZXONMGTVQRB-XFCNOONDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433200
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433200
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295.179565	638.809265
465.208099	86.707664
465.310822	9909.523438
465.353668	29.341274
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433201
PEPMASS=260.221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)CCCCCCCCCO
INCHI=InChI=1S/C14H29NO3/c1-14(2,15)12-18-13(17)10-8-6-4-3-5-7-9-11-16/h16H,3-12,15H2,1-2H3
INCHIAUX=GMFQQUXQNDKDIL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433201
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433201
SCANS=6885
39.023113	507.565552
41.039036	1267.097168
41.042099	137.595978
43.018269	211.245865
43.054729	644.673279
44.013229	596.736694
53.039829	127.848785
55.016052	67.396629
55.01783	328.546417
55.054134	5167.257324
57.033928	93.027847
57.056713	190.878601
57.06992	662.69519
59.04789	87.360245
60.044308	82.967155
67.054085	1476.273315
67.989571	94.848373
69.019829	43.73584
69.033997	124.710098
69.069923	10762.731445
69.077705	48.244572
70.060501	64.953674
71.049103	953.560242
71.085579	206.699875
72.044113	196.118454
72.080605	4606.580078
72.090385	65.078728
73.06488	3769.991943
73.072189	78.896477
77.038177	1438.431396
79.054222	2901.790527
81.06974	2654.389893
82.064903	122.274529
83.049416	1510.056396
83.085388	6055.122559
84.080406	45.382324
84.958862	37.501183
85.063789	538.246765
86.097809	85.997688
87.044807	129.518463
87.079735	180.322571
90.081146	32.618382
90.091202	23201.542969
90.102448	38.801182
91.053978	1342.511841
93.041542	38.649426
93.069733	6076.324219
95.085579	4408.888184
97.064766	6319.562012
97.101494	184.282257
98.096832	120.897949
99.080734	257.969666
100.075081	1102.261963
101.059235	680.602783
105.06852	187.863419
107.085403	5611.09082
109.088715	30.491055
109.101616	2235.190674
111.080223	2675.367432
111.11721	3031.76123
112.10881	30.971848
114.090843	1194.53772
115.074951	673.741699
123.117569	64.222244
125.131706	290.15329
128.106934	432.057037
128.142715	408.150055
129.089325	95.305992
135.093704	34.172626
135.116364	11548.726562
153.127457	7201.057129
170.153275	1724.744385
171.137787	504.416809
188.164993	206.453934
242.210526	1893.501343
243.193817	84.896317
260.213196	80.042572
260.223083	446.561646
260.229614	74.636841
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433202
PEPMASS=399.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C25H34O4/c1-25(2,20-11-15-22(27)16-12-20)21-13-17-23(18-14-21)29-24(28)10-8-6-4-3-5-7-9-19-26/h11-18,26-27H,3-10,19H2,1-2H3
INCHIAUX=VSHFMCDOIOHXPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433202
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433202
SCANS=6887
41.039936	121.564987
55.054901	668.552673
67.054123	403.570587
69.070045	1715.505981
71.049141	267.179565
73.06559	142.251053
77.039673	117.824638
79.053741	473.249634
81.069626	572.677551
83.048988	386.019501
83.085381	2291.746826
85.065292	118.250259
87.081268	76.119019
91.054253	198.203934
91.06118	73.476135
93.06987	1211.801147
95.085449	606.469849
97.064751	1322.418335
101.057922	145.78833
105.068657	109.703964
107.047691	507.178192
107.08522	2104.398438
109.100372	883.784424
109.106903	166.527832
111.080421	838.2854
111.113823	91.994232
111.116768	305.278076
113.059601	57.360741
115.07399	241.970947
123.116814	263.292419
125.132538	177.086533
129.088364	65.770027
129.101959	503.866241
129.127609	45.081383
133.09874	275.64093
135.071899	103.547089
135.080307	3849.344971
135.116425	5582.069824
135.122864	53.517376
135.141403	15.171616
151.111328	341.582001
153.126953	6028.282715
169.120224	58.809769
171.138702	450.300232
173.097382	73.220657
179.108978	71.92717
193.12645	38.007729
211.168243	5669.911133
225.183212	79.800888
228.196091	60.861671
229.178619	5930.180664
255.101776	1256.019409
305.216614	85.615616
305.243805	385.803253
323.257172	516.615417
363.228546	143.470215
381.241882	233.270691
398.302826	1349.176147
399.299194	16.825356
399.309204	2882.922607
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433205
PEPMASS=315.286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)CCCCCCCCCO
INCHI=InChI=1S/C19H38O3/c1-3-4-5-9-12-15-18(2)22-19(21)16-13-10-7-6-8-11-14-17-20/h18,20H,3-17H2,1-2H3
INCHIAUX=SNLIODLNSQTLIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433205
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433205
SCANS=6892
44.048763	55.066753
58.065155	71.545319
72.079689	90.071739
84.079498	303.947479
85.075623	180.066422
86.096191	1185.50647
89.106827	158.236481
115.086121	1745.971802
129.102005	1104.981445
142.095078	53.203472
142.133453	1179.156128
143.116394	34.407227
154.136078	62.185181
156.148941	818.868286
156.154816	44.246689
159.37471	15.534004
160.144196	1256.31543
199.155563	37.227222
199.191132	132.426117
315.287476	242.912567
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433207
PEPMASS=357.336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)CCCCCCCCCO
INCHI=InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-12-15-18-21-25-22(24)19-16-13-10-9-11-14-17-20-23/h23H,2-21H2,1H3
INCHIAUX=FNXKWWSDUXDHTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433207
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433207
SCANS=6894
55.054214	107.334946
57.069874	90.774689
69.070457	352.285706
71.049683	65.828232
79.053627	72.321419
81.068619	85.853111
83.049133	50.846302
83.084862	267.41037
85.065086	46.280231
93.07029	373.129211
95.085632	503.813965
97.064384	678.042175
101.059181	190.66655
107.085045	238.729492
109.101677	161.366409
111.117233	126.341812
115.075043	55.330135
135.117004	1743.18335
153.12709	1660.407471
171.135849	184.340866
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433208
PEPMASS=337.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)CCCCCCCCCO)cc1
INCHI=InChI=1S/C19H28O5/c1-23-19(22)15-16-10-12-17(13-11-16)24-18(21)9-7-5-3-2-4-6-8-14-20/h10-13,20H,2-9,14-15H2,1H3
INCHIAUX=PCSIOVKEDPCMOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433208
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433208
SCANS=6895
69.068649	136.509567
93.069679	101.409996
97.065964	51.914078
107.048477	101.817787
153.128403	51.846176
337.180542	52.684887
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433211
PEPMASS=337.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)CCCCCCCCCO)c1ccccc1
INCHI=InChI=1S/C19H28O5/c1-23-19(22)18(16-12-8-7-9-13-16)24-17(21)14-10-5-3-2-4-6-11-15-20/h7-9,12-13,18,20H,2-6,10-11,14-15H2,1H3/t18-/m1/s1
INCHIAUX=XESSIJAZLMDMDE-GOSISDBHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433211
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433211
SCANS=6898
41.038235	237.362732
41.040203	153.467255
43.017162	143.378204
45.034943	82.905167
51.023087	212.829193
53.038956	125.800652
55.054317	3581.139648
57.033684	396.939606
57.069633	302.69519
59.052868	82.689743
67.05407	2188.935547
69.034096	122.685898
69.070045	17328.46875
69.077644	99.465347
71.049301	1962.972656
73.064636	475.850861
73.069084	156.77655
77.038162	2126.117676
79.054047	4170.669922
81.069939	4613.557129
83.049171	1915.350464
83.085442	8887.263672
85.064362	908.613098
87.044556	293.852356
89.039864	151.602661
91.05365	1585.710938
91.059471	87.234344
93.069725	12158.162109
94.075974	307.080322
95.062454	86.463058
95.085487	7426.591797
97.064774	17246.800781
97.077461	59.859478
97.100479	328.093384
99.081062	466.775574
101.059746	1258.974487
105.06942	377.505188
107.0383	163.583237
107.049202	79804.90625
107.062485	61.364723
107.085304	10060.726562
109.066422	75.514404
109.101273	5799.032227
111.080498	4732.951172
111.116302	5074.491699
113.095818	290.48642
115.074913	1287.27771
121.065033	296.161682
123.114922	178.547592
125.131905	920.464539
129.12793	582.58551
129.2034	41.752579
135.044403	114.981163
135.116653	36708.027344
135.128494	72.049423
139.073013	143.57135
153.055176	66.375931
153.127213	26003.833984
167.069794	3963.800781
171.137711	3302.7854
193.00032	29.203653
194.00264	16.00939
208.031601	46.416767
208.042557	27.805794
209.031097	97.958618
210.02948	88.522644
211.024673	110.429031
226.057526	31.186569
226.065628	14.961225
227.064636	16.612339
241.157486	101.742378
252.986389	18.744432
267.01825	74.855515
281.05246	43.056831
284.047852	27.294416
285.043518	36.868999
337.074219	252.523224
337.103821	66.922745
338.071869	12.86933
338.079315	120.274284
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433212
PEPMASS=268.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_1,2,6-trihydroxyhexane [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCC(O)CCCCO
INCHI=InChI=1S/C16H32O5/c17-12-8-5-3-1-2-4-6-11-16(20)21-14-15(19)10-7-9-13-18/h15,17-19H,1-14H2
INCHIAUX=SKGKSXIFSWTVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433212
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433212
SCANS=6901
58.065037	1609.939331
79.052505	98.887299
81.070366	157.518341
84.080856	9554.226562
85.075729	1650.88916
86.096375	15403.107422
97.064552	187.572556
99.081718	23.49197
109.099243	213.297546
111.091934	103.161873
112.075218	32.626324
123.077019	40.041016
135.118637	203.645523
149.09549	58.390881
156.149033	7310.256348
291.197906	22.879845
327.200958	68.408508
327.214172	2635.195801
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433214
PEPMASS=305.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCC(O)CCCCO
INCHI=InChI=1S/C16H32O5/c17-12-8-5-3-1-2-4-6-11-16(20)21-14-15(19)10-7-9-13-18/h15,17-19H,1-14H2
INCHIAUX=SKGKSXIFSWTVQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433214
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433214
SCANS=6903
23.714483	48.0
29.555489	54.0
31.926529	73.0
39.023041	275.0
40.360126	90.0
41.039364	517.98291
41.816612	81.0
43.018387	670.0
43.054497	109.0
43.06097	86.0
46.563553	105.0
49.621719	72.0
51.676929	81.0
53.032627	89.0
53.039169	889.296082
54.290222	56.0
54.923817	102.0
55.054607	4430.742188
56.559864	46.0
56.96574	56.0
57.021606	86.0
57.033863	1138.608398
57.068905	264.0
57.962734	77.0
59.048721	53.0
61.028736	192.0
62.692497	121.0
65.037384	67.0
65.746681	121.0
66.045433	87.0
66.339233	50.0
67.053795	836.0
69.069862	5515.679199
71.048195	601.453125
71.086906	391.702545
73.064682	1971.279785
73.947052	92.0
75.025948	112.0
76.866852	48.0
77.039818	872.916443
77.52916	42.0
78.354935	113.0
78.83252	88.0
79.025368	86.0
79.028877	104.0
79.043205	125.0
79.054268	10475.705078
80.047852	125.0
80.054909	77.0
80.067268	88.0
80.661652	59.0
80.94902	63.0
80.952568	50.0
81.06002	91.0
81.069786	55208.210938
81.080452	76.0
81.349876	49.0
82.077759	145.0
83.048386	177.0
83.085426	3077.31665
85.066711	92.0
87.04277	192.0
87.080872	209.0
89.981537	119.0
90.203484	89.0
91.053734	757.984131
93.019516	42.0
93.069931	2594.262451
95.084908	2075.494873
95.093063	72.0
96.090523	65.0
96.530121	106.0
96.876503	55.0
97.023201	61.0
97.058189	93.0
97.064713	3424.804443
97.099991	196.0
97.102913	90.0
97.455185	75.0
99.080307	19116.398438
99.090561	80.0
101.059616	322.0
105.066086	58.0
105.070946	262.0
107.085533	2495.58667
109.066917	71.0
109.100136	719.822754
109.102127	871.295532
111.078705	440.473053
111.081024	861.620056
111.116837	1472.366577
115.073189	177.0
115.077133	171.0
116.732521	44.0
117.090775	8721.0
117.09845	88.0
123.118759	63.0
125.098358	85.0
125.12957	88.0
125.134781	56.0
129.089233	59.0
129.09259	73.0
129.12735	112.0
134.103607	165.0
135.101532	298.279816
135.116821	6660.225098
145.101151	107.0
145.123032	188.0
151.113022	53.0
153.127121	5954.095703
171.137299	588.0
171.69371	80.0
173.096695	60.0
213.162949	76.0
246.072739	56.0
259.240692	65.0
260.247284	81.0
287.199524	77.0
305.13327	55.0
905.337585	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433216
PEPMASS=222.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_2-butene-1,4-diol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCC=CCO
INCHI=InChI=1S/C14H26O4/c15-11-7-5-3-1-2-4-6-10-14(17)18-13-9-8-12-16/h8-9,15-16H,1-7,10-13H2
INCHIAUX=VHLTXTKPNZCMQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433216
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433216
SCANS=6906
39.022976	69.167931
41.039906	35.246861
43.018585	31.431602
50.015533	32.852413
51.022575	149.33287
53.039047	150.188248
58.064877	75.893089
60.079998	64.629555
65.038353	120.616318
67.053604	44.355526
72.044746	30.017084
77.038399	5058.854004
77.043777	78.007202
78.045113	189.230225
79.054298	1309.210083
79.057228	22.761726
81.034348	64.247162
81.070045	153.97728
83.048294	46.665325
85.064308	24.504833
90.046364	61.489433
91.0541	3683.031006
91.06308	54.888561
92.062706	126.432648
93.069756	5223.984863
93.075455	108.936539
94.072701	31.452879
95.048882	41.332115
95.084946	94.451408
97.02903	31.949617
99.01004	29.658035
102.044418	52.333847
103.054169	799.139099
103.058144	36.439007
105.033134	1093.408691
105.037239	111.186623
105.043655	33.062668
105.068756	77.318146
107.083771	47.587639
109.064857	24.784187
109.099754	63.85445
111.042145	46.108109
115.054169	36.327705
118.040695	45.179146
119.049042	540.73584
119.084892	37.319969
120.056747	174.914536
121.028488	49.834343
121.064598	1471.030762
121.10186	53.174557
123.044868	49.741402
123.080009	19.004942
129.103699	33.885601
133.101639	41.938732
135.045822	37.948402
137.059235	73.529518
147.043228	80.290878
149.060211	239.306458
160.990433	37.510483
165.020981	43.104485
165.054581	1539.967285
165.070618	50.669708
166.096283	34.149696
166.153748	13.954094
178.122253	55.772102
188.970612	20.416136
210.12854	30.130274
223.188263	32.838505
224.127441	528.19519
224.129395	136.016449
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433218
PEPMASS=259.19
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCC=CCO
INCHI=InChI=1S/C14H26O4/c15-11-7-5-3-1-2-4-6-10-14(17)18-13-9-8-12-16/h8-9,15-16H,1-7,10-13H2
INCHIAUX=VHLTXTKPNZCMQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433218
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433218
SCANS=6908
39.023891	116.824142
41.038761	558.426514
43.054241	135.115967
55.018639	121.327629
55.054195	1120.456543
67.053078	410.420654
67.055382	394.717834
69.030701	63.211662
69.07019	2440.132324
71.048889	966.181885
73.064224	272.936951
77.038521	949.094116
79.054008	739.437256
81.070457	611.160522
83.048256	301.019196
83.085678	1426.375854
84.043655	110.044357
84.079498	73.566536
91.053734	557.556274
93.069794	1208.751709
95.084892	998.911011
97.065041	759.908264
105.032616	222.6521
105.069191	275.750305
107.048866	109.636566
107.084038	415.185181
107.08728	305.489441
109.100395	259.403046
111.079582	593.971985
111.117058	180.249054
135.115524	564.990479
139.084442	61.105831
153.126129	192.593887
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433221
PEPMASS=365.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCCOCCOCCOCCO
INCHI=InChI=1S/C18H36O7/c19-9-7-5-3-1-2-4-6-8-18(21)25-17-16-24-15-14-23-13-12-22-11-10-20/h19-20H,1-17H2
INCHIAUX=OTTIWNZOVAEECZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433221
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433221
SCANS=6911
107.085457	46.537266
215.164276	449.25827
371.23468	43.147423
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433223
PEPMASS=316.191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_D-Mannitol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
INCHI=InChI=1S/C16H32O8/c17-9-7-5-3-1-2-4-6-8-14(21)24-11-13(20)16(23)15(22)12(19)10-18/h12-13,15-20,22-23H,1-11H2/t12-,13-,15-,16-/m1/s1
INCHIAUX=IQJQZPYYYWMAGB-RRCSTGOVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433223
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433223
SCANS=6914
39.807919	28.0
41.735622	33.0
48.292801	26.0
53.038998	115.0
55.05405	210.0
55.838699	35.0
56.034988	41.0
67.052345	82.0
69.033813	1104.109375
69.04229	27.0
69.070435	541.0
73.064766	54.0
79.053436	69.0
81.032242	224.333328
81.07135	166.0
83.048653	1359.0
83.085945	353.6008
84.082214	98.0
84.920265	27.0
84.95755	54.0
85.028496	167.0
85.625465	31.0
91.052605	53.0
93.032837	71.0
93.069962	169.0
95.085716	200.0
97.063934	329.0
97.100967	40.0
99.034584	115.0
99.040474	109.0
99.044174	389.537384
99.9972	34.0
101.072556	79.0
102.12674	108.0
105.069122	88.0
107.084663	209.0
107.088112	228.0
109.103737	227.0
111.044525	561.0
111.079338	220.0
111.117729	73.0
114.091125	100.0
123.117661	65.0
128.116913	75.0
129.054352	1317.947998
129.102585	547.466248
133.104065	44.0
135.115036	90.0
135.118469	310.0
135.752304	29.0
135.870728	33.0
144.077286	53.0
147.065231	75.0
147.117874	111.0
148.085236	97.0
153.09404	91.0
153.127945	151.0
157.065094	62.0
177.286072	29.0
184.074799	71.0
187.101761	84.0
190.911987	92.0
196.097168	109.0
200.202621	65.0
210.184326	121.0
228.192368	192.0
229.988037	65.0
240.125565	27.0
245.25621	64.0
245.330383	39.0
254.045242	44.0
258.077576	68.0
259.409119	27.0
262.148041	73.0
271.234283	67.0
271.236603	48.0
271.240143	90.563828
272.204651	62.0
273.257263	67.0
281.051086	73.0
298.046539	66.0
302.128052	56.0
307.270691	27.0
316.296417	166.968079
317.090332	35.0
317.160614	54.0
317.248474	51.0
317.262543	90.0
334.988007	37.0
343.78714	32.0
426.700928	39.0
487.347412	31.0
493.579254	31.0
495.562836	29.0
598.50415	43.0
639.206299	29.0
662.125732	30.0
721.766846	27.0
756.957825	32.0
870.822998	53.0
925.286377	36.0
1001.701599	42.0
1011.038391	52.0
1042.517334	49.0
1072.22583	42.0
1164.703735	39.0
1244.426025	34.0
1265.151367	31.0
1281.049683	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433225
PEPMASS=313.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)OCc1cc(=O)c(O)co1
INCHI=InChI=1S/C16H24O6/c17-9-7-5-3-1-2-4-6-8-16(20)22-11-13-10-14(18)15(19)12-21-13/h10,12,17,19H,1-9,11H2
INCHIAUX=SATAIYLSEDGNRT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433225
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433225
SCANS=6917
39.023483	829.036194
41.038696	1490.33606
43.054974	86.567467
52.031174	87.261108
53.002338	73.742332
53.038815	100.321693
55.017735	186.068314
55.054554	762.016724
67.017853	5569.099609
67.029747	74.047958
67.054207	283.127869
67.057999	73.757919
69.033371	4984.567871
69.069855	1704.655273
71.012505	122.090309
71.048805	393.737427
73.064507	111.973534
73.067291	71.568123
77.038589	255.555176
79.054253	809.000671
81.033882	137.122528
81.069679	1348.595703
83.012177	334.641296
83.050003	216.456955
83.084686	933.013367
85.028244	392.829346
85.065323	325.849213
87.006889	145.926193
91.053902	586.483887
92.064072	104.432037
93.069901	1234.105713
95.049301	190.44072
95.084999	389.824402
96.021133	102.391235
97.028206	45231.113281
97.064751	421.77005
98.034088	338.083923
98.0392	120.150826
99.044113	201.501175
105.070595	523.994141
107.084549	1080.709106
107.08857	119.331528
109.065178	267.222626
109.101303	1954.040527
111.080444	446.86319
111.11824	235.367905
113.022469	370.424377
115.0401	95.71978
117.071396	89.479393
119.083649	109.308716
123.080788	113.060593
123.119202	308.519745
125.009895	300.879211
125.015465	224.049484
125.02317	148141.15625
125.036774	1919.009766
125.318466	308.718842
125.332253	360.919037
127.038795	2615.89502
127.075729	86.655777
129.10405	122.783112
133.100922	808.059692
135.116669	1387.846436
139.039032	431.923309
141.01825	93.737984
142.025345	289.148529
143.033554	29653.339844
143.085022	103.366661
147.077515	86.02874
147.117599	152.113037
149.058151	89.721725
149.09671	83.076111
151.039047	174.551453
151.111115	704.96521
152.115646	93.935226
153.017899	172.356995
153.053726	145.345612
153.126877	816.19696
161.061066	78.626335
163.072983	75.537918
165.054184	262.109467
167.07016	94.593491
169.121185	198.175308
171.13858	135.192734
173.093506	87.892082
177.089172	80.188553
179.06868	476.133453
189.127426	180.998291
191.147079	98.734383
193.085785	424.787445
193.123505	206.930008
195.101791	81.587097
197.116516	72.120514
199.110428	75.511757
207.034286	150.058609
217.12352	163.533188
221.079163	148.786987
225.074966	253.159836
235.133118	148.41925
239.087418	75.094048
239.09256	111.006966
249.141174	82.067574
249.149948	321.00296
253.107056	177.050156
259.128845	147.51799
259.135498	193.471634
267.160431	294.661407
268.1586	75.034416
277.143036	1160.562744
295.153961	20481.322266
313.163269	1036.263062
313.17215	216.590652
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433227
PEPMASS=351.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)O[C@H](CO)[C@@H](O)[C@H](O)C(=O)CO
INCHI=InChI=1S/C16H30O8/c17-9-7-5-3-1-2-4-6-8-14(21)24-13(11-19)16(23)15(22)12(20)10-18/h13,15-19,22-23H,1-11H2/t13-,15-,16-/m1/s1
INCHIAUX=NAWCUILCAFDIPS-FVQBIDKESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433227
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433227
SCANS=6920
211.12738	261.372955
373.1828	13886.886719
373.198395	104.165344
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433230
PEPMASS=281.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(CCCCCCCCCO)Oc1ccccc1O
INCHI=InChI=1S/C16H24O4/c17-13-9-5-3-1-2-4-6-12-16(19)20-15-11-8-7-10-14(15)18/h7-8,10-11,17-18H,1-6,9,12-13H2
INCHIAUX=QDAWRHRKWQLZPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433230
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433230
SCANS=6924
121.027908	36.058498
202.050674	26.601477
211.128067	56.294472
211.132812	34.387611
281.172211	1968.427368
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433232
PEPMASS=189.148
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)CCCCCCCCCO
INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433232
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433232
SCANS=6927
20.249514	27.0
20.990547	23.0
28.20768	22.0
30.416698	26.0
36.069084	26.0
78.624168	23.0
93.069008	83.0
95.084404	107.0
96.341187	24.0
172.411987	30.0
278.552399	23.0
285.36319	40.0
349.197693	23.0
375.244385	25.0
434.306091	20.0
443.666412	25.0
453.483673	39.0
472.412689	32.0
513.589539	20.0
524.401062	21.0
535.058105	21.0
642.033203	22.0
681.919617	29.0
752.861633	26.0
798.756531	20.0
857.232727	29.0
932.340698	26.0
1113.5802	21.0
1145.459351	29.0
1164.19873	29.0
1206.286865	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433233
PEPMASS=314.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_D(+)-galactose [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](OC(=O)CCCCCCCCCO)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C16H30O8/c17-9-7-5-3-1-2-4-6-8-14(21)24-13(11-19)16(23)15(22)12(20)10-18/h11-13,15-18,20,22-23H,1-10H2/t12-,13+,15+,16-/m1/s1
INCHIAUX=AVVDOEUKBFAOHS-BFJAYTPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433233
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433233
SCANS=6928
20.669474	35.0
41.039307	68.0
44.049419	90.0
46.065994	90.0
55.054783	69.0
58.065395	445.0
67.052979	198.0
67.05558	83.0
69.068779	353.0
70.241959	46.0
71.048027	164.0
72.079674	119.0
73.028503	74.0
74.023979	472.0
78.039963	34.0
79.041161	63.0
79.052048	92.836281
79.054733	314.163727
81.030708	107.0
81.06926	764.0
82.065147	207.0
83.084557	81.0
84.959862	172.0
85.028496	94.0
85.06398	144.0
86.09539	58.0
88.111076	62.0
88.953094	95.0
91.051659	81.0
92.055511	196.0
92.645912	33.0
93.070908	110.0
93.994591	30.0
95.048805	54.0
95.08374	88.0
95.085144	101.0
97.027092	86.0
97.065628	124.0
97.082497	70.0
98.059067	278.0
99.043427	76.0
101.110252	97.0
101.866669	31.0
102.054642	2772.364258
105.070137	164.0
107.08786	242.285721
109.028801	91.0
109.066917	61.0
109.100456	207.0
112.075478	166.0
121.106079	78.0
121.269005	31.0
123.11438	37.0
123.118759	78.0
127.039818	155.0
127.07373	94.0
127.078178	110.0
128.715088	57.0
129.100449	111.0
129.103806	93.0
133.100647	100.0
135.115616	123.0
139.741501	42.0
141.125122	163.0
150.129776	92.0
152.142075	97.0
152.456223	32.0
153.145981	172.0
154.128586	104.0
156.135361	104.0
160.046799	80.0
170.153534	68.0
184.171188	70.0
191.998688	33.0
198.148743	58.0
198.18486	99.0
199.185654	134.698502
199.19136	74.301491
207.034973	78.0
209.028717	56.0
212.165833	45.0
215.026733	73.0
226.178955	1174.400024
226.956131	37.0
228.219833	87.0
229.162827	37.0
238.050735	50.0
252.034714	58.0
252.156906	114.0
257.160645	42.0
270.169342	1580.418213
271.236938	81.0
278.173767	48.0
279.20816	46.0
281.056061	36.0
290.921875	60.0
297.212463	40.0
297.219269	52.0
315.176422	86.0
315.200928	48.0
315.215485	181.0
315.227295	7084.807129
315.25174	58.0
316.033539	34.0
316.226471	485.42392
344.69693	32.0
356.013763	36.0
411.435913	30.0
576.14801	35.0
661.285645	43.0
942.34845	32.0
1277.968506	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433234
PEPMASS=351.201
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=10-hydroxydecanoic-acid_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](OC(=O)CCCCCCCCCO)[C@@H](O)[C@@H](O)[C@H](O)CO
INCHI=InChI=1S/C16H30O8/c17-9-7-5-3-1-2-4-6-8-14(21)24-13(11-19)16(23)15(22)12(20)10-18/h11-13,15-18,20,22-23H,1-10H2/t12-,13+,15+,16-/m1/s1
INCHIAUX=AVVDOEUKBFAOHS-BFJAYTPKSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433234
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433234
SCANS=6929
20.669474	35.0
41.039307	68.0
44.049419	90.0
46.065994	90.0
55.054783	69.0
58.065395	445.0
67.052979	198.0
67.05558	83.0
69.068779	353.0
70.241959	46.0
71.048027	164.0
72.079674	119.0
73.028503	74.0
74.023979	472.0
78.039963	34.0
79.041161	63.0
79.052048	92.836281
79.054733	314.163727
81.030708	107.0
81.06926	764.0
82.065147	207.0
83.084557	81.0
84.959862	172.0
85.028496	94.0
85.06398	144.0
86.09539	58.0
88.111076	62.0
88.953094	95.0
91.051659	81.0
92.055511	196.0
92.645912	33.0
93.070908	110.0
93.994591	30.0
95.048805	54.0
95.08374	88.0
95.085144	101.0
97.027092	86.0
97.065628	124.0
97.082497	70.0
98.059067	278.0
99.043427	76.0
101.110252	97.0
101.866669	31.0
102.054642	2772.364258
105.070137	164.0
107.08786	242.285721
109.028801	91.0
109.066917	61.0
109.100456	207.0
112.075478	166.0
121.106079	78.0
121.269005	31.0
123.11438	37.0
123.118759	78.0
127.039818	155.0
127.07373	94.0
127.078178	110.0
128.715088	57.0
129.100449	111.0
129.103806	93.0
133.100647	100.0
135.115616	123.0
139.741501	42.0
141.125122	163.0
150.129776	92.0
152.142075	97.0
152.456223	32.0
153.145981	172.0
154.128586	104.0
156.135361	104.0
160.046799	80.0
170.153534	68.0
184.171188	70.0
191.998688	33.0
198.148743	58.0
198.18486	99.0
199.185654	134.698502
199.19136	74.301491
207.034973	78.0
209.028717	56.0
212.165833	45.0
215.026733	73.0
226.178955	1174.400024
226.956131	37.0
228.219833	87.0
229.162827	37.0
238.050735	50.0
252.034714	58.0
252.156906	114.0
257.160645	42.0
270.169342	1580.418213
271.236938	81.0
278.173767	48.0
279.20816	46.0
281.056061	36.0
290.921875	60.0
297.212463	40.0
297.219269	52.0
315.176422	86.0
315.200928	48.0
315.215485	181.0
315.227295	7084.807129
315.25174	58.0
316.033539	34.0
316.226471	485.42392
344.69693	32.0
356.013763	36.0
411.435913	30.0
576.14801	35.0
661.285645	43.0
942.34845	32.0
1277.968506	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433235
PEPMASS=343.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)OC(C)C(C)O
INCHI=InChI=1S/C21H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-20(3)19(2)22/h19-20,22H,4-18H2,1-3H3
INCHIAUX=UWCJOQSHRSGPON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433235
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433235
SCANS=6930
27.997223	21.788122
58.060555	1252.116577
71.057198	54.029697
83.058258	239.647812
84.051483	62.30497
84.077423	848.066223
86.045601	37.245579
86.094162	8725.717773
86.098824	279.444763
97.07412	587.135315
99.088806	264.631622
103.11937	369.745056
103.122566	1488.412476
111.090363	1909.516235
112.085388	254.229568
129.102814	1937.142334
131.11647	163.708191
140.11763	2098.693848
141.102036	583.488831
142.134567	122.802971
143.118668	558.640991
156.150238	10445.771484
168.150543	36703.847656
187.194641	91.599098
188.175476	987.357971
213.170517	111.966301
213.209152	59402.179688
213.224075	70.624786
214.230484	100.888054
245.232742	272.109802
245.246826	85.798271
284.246704	833.854797
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433236
PEPMASS=342.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)OCC(C)(C)N
INCHI=InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)24-19-21(2,3)22/h4-19,22H2,1-3H3
INCHIAUX=QBTOGJKVOIFGGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433236
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433236
SCANS=6931
27.830362	28.0
35.031898	102.0
41.428715	27.0
43.05127	145.0
55.167198	23.0
56.005169	27.0
57.064678	165.0
57.161625	30.0
64.914116	82.0
65.033424	100.0
65.633217	33.0
67.049706	134.0
69.067352	71.0
69.590721	25.0
71.08197	88.0
72.077972	230.0
73.060593	66.0
74.056686	98.0
81.067062	167.0
81.173706	31.0
83.084343	181.0
85.098938	282.0
88.072723	387.0
88.076851	129.0
90.075844	41.0
90.089287	3089.810303
92.318489	25.0
95.082703	768.0
97.063324	74.0
97.099136	170.0
99.079185	94.0
99.114548	86.0
101.094933	64.0
102.08947	96.0
102.09346	84.0
109.100334	493.0
111.116737	107.0
113.095551	86.0
116.104721	197.0
120.663071	26.0
121.100906	162.675674
123.109703	107.0
123.116013	172.0
125.132362	109.0
127.145912	82.0
130.120377	79.0
130.123749	38.0
137.131592	88.0
139.110397	74.0
139.148804	73.0
141.162628	101.0
143.891922	23.0
144.136841	332.0
151.366165	30.0
155.146576	69.0
155.178024	199.0
163.150848	52.0
167.144913	67.0
172.169785	79.0
186.188034	67.0
200.20018	129.0
204.463837	23.0
214.213394	96.0
225.126099	46.0
235.239182	105.0
235.246338	27.0
251.233902	77.0
253.254288	315.873413
260.612427	55.0
267.632385	29.0
269.997406	98.0
270.263367	43.0
270.272217	249.0
270.280823	10831.851562
270.518066	37.0
270.584625	52.0
270.977539	38.0
271.253693	59.0
271.289093	543.830322
271.738159	28.0
285.778839	27.0
295.787537	23.0
310.310211	209.0
324.323425	63.0
324.330048	175.0
325.312866	91.931038
342.338013	136.0
342.345795	92.0
342.354919	25.0
342.376831	43.0
343.312195	46.0
344.959503	44.0
376.77002	22.0
385.166473	31.0
405.548462	25.0
518.656433	26.0
583.654907	30.0
592.314026	23.0
600.369385	29.0
630.459229	43.0
632.698547	23.0
691.087646	23.0
852.798035	26.0
910.963684	23.0
956.926941	23.0
989.328125	42.0
1045.452881	31.0
1054.597046	25.0
1082.29834	23.0
1183.073975	29.0
1297.601929	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433237
PEPMASS=361.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
INCHI=InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24(25)26-22-23-19-16-15-17-20-23/h15-17,19-20H,2-14,18,21-22H2,1H3
INCHIAUX=XFIKDNCHPGLFLR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433237
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433237
SCANS=6933
94.03968	126.266281
107.047829	49.493488
109.063385	1187.860718
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433239
PEPMASS=419.319
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)Oc1ccc(CC(=O)OC)cc1
INCHI=InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(27)30-24-20-18-23(19-21-24)22-26(28)29-2/h18-21H,3-17,22H2,1-2H3
INCHIAUX=IUTVPRNMEVESRZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433239
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433239
SCANS=6935
37.272186	23.49416
67.051163	313.875671
69.065704	172.165833
71.082245	460.904114
77.036331	654.016235
79.050552	120.618759
81.067238	606.578125
83.082695	544.776245
85.098694	936.465332
88.073334	70.643623
95.047043	130.014969
95.083542	2032.886719
97.098915	974.771057
99.07769	126.104874
99.115021	286.36203
105.222397	82.70845
106.911522	46.352829
106.980789	82.60405
106.992264	47.636974
107.035477	217.674362
107.048119	64785.050781
107.627586	28.466436
108.001297	35.92485
108.096031	29.7465
109.064774	130.937332
109.099953	1357.747314
111.115982	314.500305
113.132439	173.058701
123.042442	88.617172
123.115593	909.84436
125.132645	87.041153
127.147522	130.259186
135.043854	519.835632
137.132401	738.605347
139.076294	397.162842
139.108673	74.33992
139.147186	219.971863
141.159851	57.38876
141.164795	71.806122
149.133545	79.338524
151.148682	297.470917
153.162949	117.897491
153.167114	65.436218
155.068756	150.264603
155.178741	102.229881
165.166641	55.75721
167.071106	26713.445312
167.180466	111.244789
167.226959	37.662014
169.194168	226.943939
177.163986	51.681885
179.173523	81.629021
179.179565	100.848785
183.067017	304.268188
193.196869	110.54348
233.220184	106.637833
233.228348	929.292236
235.244141	502.950836
251.238754	3117.376221
253.25444	8607.65918
270.281494	2693.114258
271.278107	64.169319
331.302002	2275.459229
359.295685	3044.725098
419.318634	8038.633301
436.346069	963.528442
437.330048	361.054077
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433242
PEPMASS=375.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)Oc1ccccc1CC
INCHI=InChI=1S/C25H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25(26)27-24-21-19-18-20-23(24)4-2/h18-21H,3-17,22H2,1-2H3
INCHIAUX=BDVHNBWLHFCHER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433242
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433242
SCANS=6939
20.889713	23.0
22.145748	25.0
23.925894	23.0
27.817869	32.0
28.128948	27.0
28.775351	27.0
29.499805	23.0
33.014011	23.0
34.317154	39.0
34.828346	25.0
35.263577	26.0
36.958286	25.0
41.941601	35.0
43.578629	29.0
46.91423	25.0
51.597393	31.0
54.710064	26.0
55.047062	71.0
69.28566	27.0
74.95356	25.0
77.631332	26.0
77.920242	25.0
85.098839	74.0
86.082016	22.0
91.955727	31.0
95.047119	1185.149292
95.082603	57.0
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106.777016	25.0
112.419746	30.0
118.770531	22.0
120.440971	23.0
123.080467	2762.116455
124.085571	86.0
124.096985	79.0
137.128647	37.0
173.373322	24.0
175.109421	23.0
178.112137	41.0
181.23201	23.0
202.007935	22.0
202.324982	23.0
210.77594	27.0
212.918564	23.0
214.975082	22.0
235.923264	27.0
238.616348	23.0
250.335464	23.0
251.196365	26.0
253.784775	33.0
288.569397	31.0
290.42276	35.0
306.3414	28.0
326.267792	30.0
332.625214	29.0
341.231262	37.0
350.39035	28.0
351.739868	25.0
398.874023	31.0
401.738434	23.0
421.105927	25.0
454.642517	25.0
486.297577	25.0
507.621643	31.0
509.867249	31.0
512.325439	47.0
524.974304	23.0
536.396301	29.0
573.250793	28.0
575.781494	23.0
588.650208	29.0
600.778076	37.0
615.289246	27.0
634.93689	25.0
645.743835	33.0
650.597534	27.0
656.500549	33.0
688.671997	28.0
710.793945	25.0
720.945801	42.0
739.516113	25.0
768.353516	25.0
771.941162	23.0
792.397583	25.0
817.977722	39.0
833.985535	28.0
879.161865	33.0
934.880676	55.0
971.195129	23.0
973.380188	23.0
1022.623047	31.0
1052.549805	32.0
1055.218994	35.0
1069.700195	24.0
1073.402954	25.0
1116.795776	27.0
1137.401611	39.0
1143.915894	23.0
1159.819214	23.0
1227.425659	24.0
1265.045288	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433244
PEPMASS=395.281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(=O)Oc1coc(CO)cc1=O
INCHI=InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(26)28-22-19-27-20(18-24)17-21(22)25/h17,19,24H,2-16,18H2,1H3
INCHIAUX=KYQYITUFKRJDII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433244
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433244
SCANS=6942
69.029068	246.492355
89.057739	263.61496
97.026215	1001.848511
125.023262	1392.936523
133.086685	65.633904
143.034393	6812.689941
395.261169	87.150078
395.282074	34095.800781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433245
PEPMASS=271.264
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=heptadecanoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCC(O)=O
INCHI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
INCHIAUX=KEMQGTRYUADPNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433245
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433245
SCANS=6943
26.662645	26.0
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166.042053	25.0
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212.23526	101.0
228.242691	30.0
230.214539	46.0
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243.332153	29.0
246.923706	37.0
251.490448	34.0
270.277954	47.0
270.313934	88.349998
272.253998	95.0
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275.080994	31.0
282.711456	33.0
320.888336	26.0
385.625519	52.0
409.855682	25.0
441.115967	29.0
496.318634	25.0
506.430786	34.0
526.782227	27.0
555.706238	25.0
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596.545776	28.0
652.554688	34.0
692.834656	28.0
725.744385	30.0
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818.457581	25.0
825.207947	29.0
889.036438	25.0
901.225342	26.0
904.389465	27.0
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953.979858	39.0
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963.710754	35.0
1097.208984	46.0
1117.74939	27.0
1141.099854	26.0
1281.683594	29.0
1288.226929	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433246
PEPMASS=429.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cccc(OC)c1)c1ccnc2ccccc12
INCHI=InChI=1S/C27H28N2O3/c1-3-18-17-29-14-12-19(18)16-25(29)26(23-11-13-28-24-10-5-4-9-22(23)24)32-27(30)20-7-6-8-21(15-20)31-2/h3-11,13,15,18-19,25-26H,1,12,14,16-17H2,2H3/t18-,19-,25-,26-/m0/s1
INCHIAUX=VIVRIPJDLGTZHF-KBFVSZBXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433246
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433246
SCANS=6944
55.053604	70.091545
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70.065407	120.521271
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79.053993	3201.351074
80.049438	517.804993
81.069809	6047.080078
82.064728	837.340332
84.08139	107.628693
91.054428	910.242126
92.02597	671.144653
93.05735	332.669006
93.069443	473.454224
94.061714	101.630226
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95.073006	342.916473
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96.080811	1097.936157
105.069115	1240.431519
106.063881	344.352112
106.066536	109.666862
107.048637	3987.693848
107.085876	473.233063
108.079887	1361.646606
109.063225	71.354156
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110.095947	2074.760986
115.053635	544.586365
117.068321	175.030228
118.063583	122.865234
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120.079796	592.11261
122.095367	1173.171021
124.110649	393.572876
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127.054375	107.318718
128.04895	68.755829
129.102844	111.344696
130.064041	3749.655518
132.078796	618.982117
134.095383	4888.121582
135.04306	22605.072266
135.055862	131.069717
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135.103165	198.180649
136.050125	198.492218
136.109772	197.546921
136.110016	585.42157
142.063751	5147.075684
143.062241	134.625351
144.079468	3155.69165
146.095047	125.234497
148.111618	138.995255
152.06076	81.086449
154.063873	5506.231445
155.071228	1126.309814
156.079514	8203.542969
158.057999	182.79805
158.095444	92.740135
166.064041	1709.078247
167.058945	67.606461
168.079788	10603.474609
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170.094696	1174.617188
171.090485	87.737801
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180.079865	3615.208252
181.075455	899.777893
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183.090897	1159.790405
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184.073334	69.449776
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191.072281	165.625992
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194.095993	2736.729736
195.092331	859.743591
196.092712	71.653229
196.111649	3141.02002
197.119141	81.924858
198.126541	165.864853
204.081024	869.768005
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206.084732	103.89476
206.096222	1888.249634
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208.110916	1494.882446
209.110931	261.785889
209.118912	125.717712
210.127899	297.32019
217.088364	441.930298
218.096909	1386.028564
219.090866	162.306595
220.097656	117.601494
220.112122	1635.810791
221.116974	107.766472
221.121826	81.474251
221.130615	67.100754
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223.12355	3891.217773
224.143509	81.449287
230.095688	180.672989
231.104294	247.45047
231.109695	91.160927
232.113159	1028.269775
233.110214	215.010651
233.124374	130.305923
234.116302	101.832108
234.128906	7356.204102
235.123627	3107.736572
235.142502	131.279236
236.131653	1208.749512
236.144363	1301.99707
244.11322	78.485374
245.122452	134.513412
246.129013	1607.727173
247.124786	316.05603
248.129745	213.581711
248.144897	3544.488281
249.140762	938.132812
250.162674	302.272858
260.145905	536.767212
261.139587	115.461533
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275.158966	403.587952
277.137085	68.645645
277.155518	199.110703
277.172546	120907.679688
277.193298	2098.016357
277.612091	214.235779
277.633301	328.461548
278.161224	80.307953
429.192535	127.127113
429.220276	100015.367188
429.245605	625.789795
429.792664	320.095398
430.198456	66.989128
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433247
PEPMASS=289.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1cccc(OC)c1
INCHI=InChI=1S/C18H24O3/c1-3-4-5-6-7-8-9-10-14-21-18(19)16-12-11-13-17(15-16)20-2/h7-13,15H,3-6,14H2,1-2H3
INCHIAUX=YNFGLKVCUPWQSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433247
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433247
SCANS=6946
20.439735	23.0
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1111.407471	27.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433248
PEPMASS=257.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1cccc(OC)c1
INCHI=InChI=1S/C16H16O3/c1-3-12-7-4-5-10-15(12)19-16(17)13-8-6-9-14(11-13)18-2/h4-11H,3H2,1-2H3
INCHIAUX=KLTNTWGYMCTAAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433248
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433248
SCANS=6947
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92.025932	9914.087891
107.048531	17029.060547
135.042877	32049.257812
135.054489	289.886871
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433249
PEPMASS=301.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)c2cccc(OC)c2)cc1
INCHI=InChI=1S/C17H16O5/c1-20-15-5-3-4-13(11-15)17(19)22-14-8-6-12(7-9-14)10-16(18)21-2/h3-9,11H,10H2,1-2H3
INCHIAUX=JQQMRTCTDYBPHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433249
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433249
SCANS=6948
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107.048965	194354.1875
135.03447	5485.961426
135.043152	1118306.0
135.05159	633.915588
135.057388	77336.898438
136.24324	39.947632
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433251
PEPMASS=224.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)OCC(C)(C)N)c1
INCHI=InChI=1S/C12H17NO3/c1-12(2,13)8-16-11(14)9-5-4-6-10(7-9)15-3/h4-7H,8,13H2,1-3H3
INCHIAUX=ZZJMDAHLQOPABF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433251
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433251
SCANS=6950
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165.090332	30.848875
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204.0923	22.267031
224.128464	762.651917
224.17659	136.513367
224.201172	27.397989
230.140137	29.303173
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433252
PEPMASS=221.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)OCC=C(C)C)c1
INCHI=InChI=1S/C13H16O3/c1-10(2)7-8-16-13(14)11-5-4-6-12(9-11)15-3/h4-7,9H,8H2,1-3H3
INCHIAUX=WKINRCWZWLOOIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433252
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433252
SCANS=6953
34.036381	25.0
36.754372	27.0
39.023773	58.0
41.038425	153.0
41.039928	123.0
43.01712	130.0
43.053581	187.0
55.017948	54.0
55.053085	105.0
65.037033	155.0
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72.044678	71.0
73.063286	66.0
75.02536	79.0
77.037483	299.0
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78.654274	25.0
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84.089058	102.0
85.02903	88.0
91.054955	866.529846
91.06131	72.0
91.667702	25.0
93.068504	374.244904
95.04892	298.0
97.079636	33.0
103.055984	111.0
105.044708	68.0
105.06926	1545.639771
106.03804	58.0
106.135597	31.0
107.086075	67.0
107.089134	53.0
108.052063	65.0
108.05822	86.0
108.08078	67.0
109.062576	192.0
110.104706	73.0
115.053673	262.0
117.067787	280.06311
117.071236	115.936897
118.075951	353.291656
119.0476	153.0
119.050606	294.0
119.085052	264.0
119.098862	27.0
121.060249	198.356461
121.065331	134.643539
122.022758	39.0
122.036926	40.0
122.055458	85.0
123.042938	629.603455
123.079811	267.0
123.083344	53.0
127.05442	80.0
127.06665	86.0
128.059784	278.0
130.85257	33.0
131.047852	190.42392
131.0513	163.57608
131.085175	37.0
132.52829	27.0
133.066772	184.0
133.100525	865.0
135.043549	75.0
135.080582	253.0
137.059296	2436.34082
138.059662	40.0
140.43248	29.0
141.06575	37.0
142.074188	93.0
143.086212	124.0
145.064178	438.0
146.063965	65.0
147.078262	335.0
149.058548	1048.230713
149.097672	88.0
151.072876	206.0
151.077515	65.0
151.144348	88.0
152.116333	67.0
155.086609	97.0
157.09964	69.0
160.08728	268.0
161.0952	2309.491943
161.765213	70.0
163.069199	91.0
164.080154	333.222961
164.086258	314.777039
165.054428	1863.357666
166.053772	71.0
175.109695	210.0
178.098129	56.0
179.097641	33.0
179.106094	4088.476318
179.128021	61.0
179.844482	30.0
180.978943	39.0
181.085144	36.0
185.123947	25.0
188.0811	96.0
188.139297	90.0
193.123825	377.0
203.107452	229.0
220.1698	79.0
221.115662	284.0
221.122177	88.0
221.151825	62.0
345.132233	25.0
439.756012	31.0
487.299042	29.0
539.741333	26.0
581.883118	24.0
591.579163	24.0
712.891052	27.0
714.604492	27.0
715.295715	24.0
724.800659	31.0
752.435303	31.0
890.18103	25.0
911.317871	27.0
1290.376709	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433253
PEPMASS=277.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)OCc2cc(=O)c(O)co2)c1
INCHI=InChI=1S/C14H12O6/c1-18-10-4-2-3-9(5-10)14(17)20-7-11-6-12(15)13(16)8-19-11/h2-6,8,16H,7H2,1H3
INCHIAUX=MGICDQGCJXWVAI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433253
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433253
SCANS=6954
39.023026	612.624878
41.038292	273.536652
42.009583	118.778381
42.046211	443.10434
51.022717	459.842072
53.037952	385.169128
59.012501	135.040237
62.015656	63.391068
63.022869	372.253815
64.030853	546.918518
65.038727	427.301697
67.016869	1054.920166
69.033035	2635.314941
77.038216	28921.763672
78.045807	365.963715
79.054024	4563.085449
80.024979	211.88681
81.03347	420.124786
91.053864	358.052185
91.057503	90.185478
92.025864	16219.810547
92.040504	39.975792
93.034523	818.134338
94.041023	1339.249268
96.021362	126.060349
96.992889	35.604843
97.014893	67.14933
97.028206	25686.625
97.035759	91.907265
98.036621	597.431885
105.03257	165.451416
105.043655	241.922394
106.044121	140.895325
106.942848	82.617111
107.048561	36288.171875
107.061256	124.282631
109.026863	115.576546
109.064316	5170.291016
109.102402	101.762024
111.041992	234.419037
113.022453	872.101562
117.068192	135.125229
121.027954	3893.402832
121.042023	27.814524
121.065582	60.790318
125.022163	42259.3125
125.058174	810.587158
133.061691	185.378799
134.059509	460.567657
134.93927	33.604843
135.026917	125.153091
135.043152	82531.695312
135.055008	644.963257
140.044983	120.762695
141.017197	1608.109863
143.032272	288.282471
145.065964	81.697578
152.045013	1744.695557
153.053116	3274.533691
158.03418	57.096828
159.079773	171.011932
159.11525	113.205597
160.051392	129.697586
161.060852	97.435394
162.091965	124.125
172.048279	53.258095
174.066544	187.802261
175.075623	251.411194
176.04834	115.810432
177.090027	56.027081
179.034714	87.004089
185.060532	155.709518
191.001266	504.678894
202.061523	191.350876
213.056564	66.536308
216.042679	121.229797
218.056854	97.951584
231.063553	132.517517
234.086685	114.854759
244.041229	151.886932
259.062042	876.126404
262.051239	245.556091
277.073669	37045.449219
277.181549	98.274124
278.903351	33.302422
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433254
PEPMASS=243.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)OCc2ccccc2)c1
INCHI=InChI=1S/C15H14O3/c1-17-14-9-5-8-13(10-14)15(16)18-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3
INCHIAUX=XWISGJMKZRCDQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433254
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433254
SCANS=6955
50.015415	133.788544
51.021915	579.07489
53.03846	1020.209961
63.022243	1206.703979
68.023987	184.762115
77.038292	42755.71875
77.050674	60.273129
77.132805	41.740089
77.699692	33.013214
79.018227	155.436127
79.053513	3791.267578
81.031319	43.026432
81.033981	70.471367
81.070038	50.171806
92.014015	75.356834
92.025688	25053.158203
92.037224	261.444916
93.03183	179.022018
95.049339	249.887894
95.084328	68.312775
96.019836	119.528633
105.044258	475.405273
107.048706	39602.460938
107.062187	146.546249
123.040222	77.255508
125.059021	1348.289673
135.021973	70.757706
135.043106	76826.882812
135.056198	626.655273
136.26236	31.418503
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433255
PEPMASS=317.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Oc2c(OC)cc(C=O)cc2OC)c1
INCHI=InChI=1S/C17H16O6/c1-20-13-6-4-5-12(9-13)17(19)23-16-14(21-2)7-11(10-18)8-15(16)22-3/h4-10H,1-3H3
INCHIAUX=DUIZQVUJGCOAAS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433255
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433255
SCANS=6956
64.032059	200.961777
68.028519	36.47131
77.038345	21179.082031
77.048828	53.022972
79.054039	2900.950928
92.026093	15416.679688
107.042053	36.735703
107.048759	58027.894531
108.063522	27.942619
135.043243	171037.84375
135.057114	2344.873535
147.11322	192.884964
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433256
PEPMASS=287.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Oc2cc(OC)ccc2C=O)c1
INCHI=InChI=1S/C16H14O5/c1-19-13-5-3-4-11(8-13)16(18)21-15-9-14(20-2)7-6-12(15)10-17/h3-10H,1-2H3
INCHIAUX=AGARQELBFPGUSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433256
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433256
SCANS=6957
29.204521	22.0
41.752331	25.0
47.034279	22.0
48.843899	139.0
51.023308	82.0
53.036655	86.0
57.033337	70.0
63.02256	144.0
64.031181	146.0
75.994209	67.0
76.966675	28.0
77.026413	44.0
77.038467	6565.503418
77.045464	92.0
77.058456	76.0
79.017845	98.0
79.053795	763.157654
79.056145	106.842323
83.047272	69.0
89.382706	88.0
91.925766	101.0
92.025322	4106.229004
92.031433	120.0
94.078934	26.0
95.04892	100.0
95.796814	92.0
95.877945	24.0
105.033585	92.0
107.013443	78.0
107.034004	50.0
107.048607	10326.49707
107.067696	67.0
107.224976	31.0
107.572617	24.0
109.266685	50.0
111.730896	142.0
118.075996	86.0
120.953735	67.0
121.314262	27.0
125.058357	309.425507
125.061043	124.574478
128.521088	23.0
134.844101	47.0
134.901398	25.0
135.005707	58.0
135.026337	63.0
135.043091	29412.134766
135.055817	221.412628
135.114639	93.0
135.380844	47.0
136.097	29.0
137.273605	37.0
151.111603	66.0
168.144241	113.0
171.529877	23.0
177.090912	21.0
181.15686	109.0
186.099869	26.0
205.935165	25.0
226.180801	59.0
229.158417	61.0
246.095337	26.0
255.066132	185.0
273.884552	21.0
277.112518	21.0
410.814667	23.0
501.605225	25.0
554.536865	21.0
569.024048	35.0
651.917053	22.0
681.674377	27.0
764.262695	21.0
933.477112	28.0
1040.196045	26.0
1048.588379	22.0
1137.541504	33.0
1210.105957	23.0
1234.150146	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433257
PEPMASS=287.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Oc2ccc(C(C)=O)c(O)c2)c1
INCHI=InChI=1S/C16H14O5/c1-10(17)14-7-6-13(9-15(14)18)21-16(19)11-4-3-5-12(8-11)20-2/h3-9,18H,1-2H3
INCHIAUX=DRENCUFNMUWDCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433257
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433257
SCANS=6958
77.037537	1080.737061
79.053543	78.373146
83.049263	192.014496
85.064499	437.516693
92.025543	513.086975
107.049202	1430.367065
135.042969	5662.135254
135.054489	148.228912
287.188782	105.034126
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433258
PEPMASS=245.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Oc2ccc(O)cc2)c1
INCHI=InChI=1S/C14H12O4/c1-17-13-4-2-3-10(9-13)14(16)18-12-7-5-11(15)6-8-12/h2-9,15H,1H3
INCHIAUX=UYCYKUIWQBNPHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433258
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433258
SCANS=6960
63.021763	111.678711
64.031525	92.143532
77.037941	3193.842285
79.054192	211.950577
92.025742	1705.931152
93.069534	61.18631
107.048485	2398.461914
125.059448	163.942032
134.973572	73.423958
135.04306	4369.199219
135.056931	103.466736
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433259
PEPMASS=257.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cccc(C(=O)Oc2cccc(C=O)c2)c1
INCHI=InChI=1S/C15H12O4/c1-18-13-6-3-5-12(9-13)15(17)19-14-7-2-4-11(8-14)10-16/h2-10H,1H3
INCHIAUX=LVHDFNGKHKPNMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433259
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433259
SCANS=6961
39.02293	123.897682
50.015491	172.32605
51.022514	1307.869629
51.026428	48.800991
53.038231	689.355835
55.018871	157.752335
61.007286	193.715515
63.022472	1153.253052
64.030304	1914.108887
68.025467	244.495499
75.994141	116.565598
76.829628	84.378799
77.005569	50.546124
77.020012	61.199623
77.025566	92.243607
77.038391	62933.066406
77.048462	63.264576
77.270874	30.28953
77.404434	40.383137
77.716789	31.260822
77.84919	31.901608
78.046173	39.282631
79.017075	272.00647
79.054153	5302.282227
81.033691	176.617538
81.070229	195.210205
83.048515	72.909149
91.963753	57.807777
91.989586	49.052578
92.009972	50.399689
92.025955	42087.28125
92.643547	26.101759
95.048706	365.206238
95.08606	124.929596
96.021339	127.467674
97.026314	59.419857
105.03257	95.921669
105.044922	351.7052
106.94529	35.501587
107.037605	177.679459
107.048897	71835.421875
107.060547	82.3909
111.045197	179.903397
124.086823	43.534607
125.057976	1931.547852
125.065445	21.809029
134.907516	20.808779
135.009048	65.25248
135.021576	114.071831
135.031769	402.183624
135.043365	143950.5625
135.049393	46.270279
135.057114	3659.13916
135.287704	39.411846
135.34433	58.095875
135.350555	353.264923
135.360214	62.720783
135.364929	432.138519
135.575378	25.37521
135.809555	27.10582
140.065811	119.488182
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433261
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=3-methoxybenzoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=CC(OC)=C1
INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
INCHIAUX=XHQZJYCNDZAGLW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433261
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433261
SCANS=6964
37.006176	90.713463
39.022919	1259.950806
44.996552	1223.320557
45.000801	22.821115
50.014694	1840.990723
51.012489	67.822929
51.022709	12003.704102
51.027695	63.320133
52.031269	171.142883
53.001865	109.945709
53.038662	812.15332
54.008541	33.382893
55.017281	570.256348
55.812965	52.33469
63.008984	32.4338
63.022884	3812.363525
64.030495	4947.414062
64.998787	43.379902
66.010361	58.690372
66.046028	10987.817383
66.055046	136.076447
67.051407	273.899689
67.988792	95.413406
75.021675	76.208504
77.038322	59897.828125
77.048065	94.318359
78.046028	1152.713135
79.018448	384.045715
79.049644	105.727242
79.053505	3166.345703
79.061394	92.445633
81.069626	839.509827
82.038933	69.15731
91.054626	1690.412354
92.026039	11859.864258
92.036591	190.832901
93.033768	955.654785
94.03093	170.450607
94.041664	52472.34375
95.014954	27.350641
95.049782	315.00885
105.045555	242.002167
107.04863	7899.73584
108.056709	1082.440674
109.064514	14872.209961
125.059235	187.479156
135.043243	10895.850586
135.055695	260.575714
136.050491	123.642227
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433262
PEPMASS=449.222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc2ccccc2c1)c1ccnc2ccccc12
INCHI=InChI=1S/C30H28N2O2/c1-2-20-19-32-16-14-23(20)18-28(32)29(26-13-15-31-27-10-6-5-9-25(26)27)34-30(33)24-12-11-21-7-3-4-8-22(21)17-24/h2-13,15,17,20,23,28-29H,1,14,16,18-19H2/t20-,23-,28-,29-/m0/s1
INCHIAUX=MEUFZLDQSMNDKA-RPADSEHQSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433262
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433262
SCANS=6966
53.03841	144.595535
58.06493	75.671333
67.054718	288.371674
77.037857	428.712708
79.0541	1780.948486
80.048645	322.119202
81.069633	3999.25293
82.064674	509.582855
91.053513	604.748169
93.070869	452.521484
94.065559	520.539001
95.086266	271.664642
96.081467	1171.916504
101.039429	88.277878
103.055557	738.198792
105.071381	960.380432
107.086967	534.995117
108.081924	940.114136
109.089851	204.669662
109.102699	182.41037
110.098312	1699.34375
115.055511	550.069519
117.060448	71.016678
117.072418	317.719543
118.064827	86.166
119.074028	127.192291
119.083923	88.765572
120.083	502.154663
122.097549	1153.894531
122.103592	110.086548
124.111954	116.141731
126.049431	277.619476
127.055992	8015.697266
127.068199	88.737564
129.046631	75.813202
129.056412	129.782318
129.070801	169.165176
130.062424	165.534683
130.066635	2539.054688
132.08316	339.999756
134.097855	4032.884521
136.112732	199.091202
142.065781	3709.406006
145.064667	207.568634
146.098373	113.430145
148.113922	208.067032
154.064835	5715.688965
154.073227	91.668243
155.035828	171.367462
155.049118	42974.695312
155.062073	179.206711
156.08046	6776.269531
166.064865	1548.115479
167.084991	69.41687
168.079681	9280.875
168.096466	73.295624
169.075775	2252.928955
169.095154	88.88372
170.095566	1037.673096
173.058899	149.353714
179.071014	77.584244
180.079483	3391.85083
180.091034	76.442978
181.074387	415.21991
182.080566	172.088135
182.09549	1431.411499
183.090347	1822.952881
183.097534	88.375145
184.112274	138.190323
185.106323	195.394699
191.071793	129.069489
192.078812	720.587769
193.088425	641.815369
194.081955	79.385994
194.094528	2237.284424
194.108109	109.947784
195.08989	832.058716
196.110596	3274.338867
197.115143	160.930084
198.125443	353.165192
204.079376	829.264343
205.093857	103.554192
206.082748	137.653961
206.095062	1810.061646
206.109955	73.086777
207.088165	347.691101
207.106842	137.695206
208.097778	294.645142
208.109711	1378.569336
210.12616	568.273071
211.124756	98.16098
217.085968	242.795731
218.094284	1182.748901
219.088882	167.357208
220.110916	1101.48584
221.106018	1384.255249
221.117905	142.960632
222.1259	1165.29895
223.122147	3932.665283
224.131699	154.261566
224.141052	72.363113
230.093994	169.491806
231.10495	313.785126
232.111252	886.320618
233.098282	127.690262
233.119934	524.209961
234.113388	275.038971
234.127731	8598.65332
236.115128	69.196709
236.141708	1709.286255
246.127899	2001.730469
247.122406	280.198975
248.129364	102.96447
248.142853	3476.224121
248.1595	88.902824
249.139267	1006.167358
260.145294	529.599731
262.149994	108.267128
275.158539	453.441864
277.132782	123.820419
277.150269	283.170868
277.157196	162.137177
277.171722	155524.78125
277.192139	2715.253906
277.611877	181.165939
277.63208	582.276001
449.199707	346.114502
449.22348	119762.546875
449.249176	1169.977295
449.80896	487.038696
450.159943	95.514633
450.20752	81.093979
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433263
PEPMASS=307.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)c2ccc3ccccc3c2)cc1O
INCHI=InChI=1S/C19H14O4/c1-12(20)17-9-8-16(11-18(17)21)23-19(22)15-7-6-13-4-2-3-5-14(13)10-15/h2-11,21H,1H3
INCHIAUX=LKXPDQKFCHPSTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433263
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433263
SCANS=6968
28.763193	21.0
29.002344	85.0
36.394581	21.0
51.43137	27.0
55.055546	226.0
55.515839	23.0
55.886238	23.0
67.873039	33.0
73.065422	220.0
77.039154	428.0
97.104225	60.0
103.056328	1838.994629
104.063271	73.0
116.060165	94.0
117.07196	132.0
119.889053	21.0
123.71965	50.0
126.048515	116.0
127.043785	65.0
127.055862	14799.415039
127.066025	109.0
127.079369	37.0
127.155014	52.0
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128.063782	245.74118
130.66333	55.0
131.049927	182.0
133.01506	101.0
143.084488	55.0
145.065964	475.158875
154.972015	35.0
155.038345	75.0
155.049271	26803.322266
155.061508	754.409119
155.118195	38.0
155.145233	33.0
155.378815	21.0
155.558411	35.0
155.839096	37.0
156.004181	30.0
156.023895	31.0
156.060562	126.0
156.124969	44.0
157.029877	56.0
160.235794	29.0
165.125717	114.0
185.232742	34.0
198.08432	72.0
209.978058	21.0
211.060349	90.0
216.089828	52.0
216.271179	24.0
227.174973	82.0
243.215881	56.0
259.851837	33.0
277.093964	23.0
277.371613	30.0
278.374939	26.0
287.787689	31.0
327.724152	23.0
330.16507	27.0
332.204865	23.0
334.148132	21.0
347.298798	25.0
364.370117	21.0
365.934967	30.0
390.454926	23.0
411.797852	25.0
416.262573	25.0
431.584503	24.0
437.59845	29.0
600.386658	21.0
640.893066	23.0
727.383667	22.0
769.6651	29.0
804.68103	25.0
805.394897	21.0
809.457458	27.0
832.560608	21.0
856.794739	22.0
881.414062	32.0
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1043.087036	29.0
1058.348633	21.0
1096.441895	21.0
1187.214111	36.0
1242.584717	21.0
1255.115845	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433264
PEPMASS=244.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C15H17NO2/c1-15(2,16)10-18-14(17)13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,10,16H2,1-2H3
INCHIAUX=CCQNVMZHODRQCK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433264
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433264
SCANS=6969
39.022942	62.548279
40.01807	49.480171
42.033676	168.147568
51.021027	120.720047
53.037857	122.998436
55.053829	5369.306152
56.049885	246.514755
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72.080452	16104.219727
73.080261	122.70076
73.083931	190.598602
74.014671	166.603149
75.02301	153.636078
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91.054405	36.788067
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101.039169	320.381561
102.047417	258.634705
103.055809	5982.594238
103.061684	126.130768
104.058647	57.294556
115.055443	377.261383
117.070679	173.262329
117.075279	179.950897
126.047661	1691.400146
126.920769	49.484634
127.040115	106.079002
127.047005	117.501648
127.055862	79602.25
127.06881	125.641907
127.418907	33.475998
128.004181	28.220312
128.067566	39.60371
129.044968	101.555458
129.071732	1485.040405
131.048874	145.450821
131.052567	197.751236
140.062698	40.030346
141.070892	1294.588135
143.051376	126.834496
144.053833	78.247673
145.065491	2312.898926
154.942673	35.215416
154.993668	69.20755
155.013535	65.999847
155.034454	129.58168
155.049164	88481.703125
155.059586	3009.060791
155.086151	38.18203
155.238647	19.162973
155.693024	20.220722
155.82309	24.468418
156.183868	20.448505
156.546524	27.657158
165.070389	115.074219
166.075409	78.100739
172.074799	497.492889
181.099304	400.85025
183.114059	142.507584
185.058411	1187.36145
199.072556	89.488014
209.094315	255.210648
227.105606	434.609467
228.107376	107.489891
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433266
PEPMASS=271.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C18H22O2/c1-3-4-5-8-14(2)20-18(19)17-12-11-15-9-6-7-10-16(15)13-17/h6-7,9-14H,3-5,8H2,1-2H3
INCHIAUX=JHIHDVFUVLDCKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433266
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433266
SCANS=6971
22.426414	27.0
41.03941	75.0
66.587532	30.0
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71.049492	97.0
77.038261	161.0
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105.070496	355.432281
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107.051659	518.0
107.087402	770.328369
109.102264	118.0
115.055748	122.0
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121.065453	118.595474
121.068382	205.404526
127.056023	81.0
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131.048538	96.64119
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131.087631	373.0
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133.066208	3398.609131
133.07309	37.0
133.076508	66.0
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138.094284	86.0
140.67659	111.0
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144.05777	499.040009
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202.80159	29.0
207.139633	52.0
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211.110214	416.837097
213.127411	581.0
223.113937	29.0
225.126678	108.0
225.176147	125.0
227.105087	106.0
227.143753	44.0
239.081879	61.0
242.007889	27.0
252.876846	79.0
253.160233	1675.342285
253.651001	37.0
254.001572	35.0
254.201324	36.0
255.209167	92.0
271.169495	128.0
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276.343842	24.0
310.409546	29.0
323.353699	33.0
360.103729	33.0
360.916748	27.0
387.108887	31.0
435.35379	37.0
485.62854	26.0
543.11676	33.0
617.890564	25.0
638.101013	33.0
657.378723	33.0
703.935547	24.0
768.778503	33.0
786.53595	31.0
1101.19397	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433267
PEPMASS=341.252
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C23H32O2/c1-2-3-4-5-6-7-8-9-10-13-18-25-23(24)22-17-16-20-14-11-12-15-21(20)19-22/h11-12,14-17,19H,2-10,13,18H2,1H3
INCHIAUX=LDBZNGNKXVAWMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433267
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433267
SCANS=6972
57.069664	139.700409
71.085266	228.047424
77.038628	84.197968
127.055481	1423.217163
129.020615	57.197968
129.07164	14984.463867
129.085938	95.631165
155.048767	1669.599731
155.059097	287.23764
173.058746	4127.827637
203.141754	157.869781
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433268
PEPMASS=277.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C19H16O2/c1-2-14-7-5-6-10-18(14)21-19(20)17-12-11-15-8-3-4-9-16(15)13-17/h3-13H,2H2,1H3
INCHIAUX=WQJYILZDRQPTJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433268
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433268
SCANS=6974
74.014664	436.550842
75.022293	1619.403687
77.03849	6276.416992
79.05471	170.230103
87.022598	56.32449
91.054276	252.855652
98.015129	81.026527
100.113419	45.796421
101.040016	2754.024658
103.055847	19847.78125
103.551979	37.418877
103.99823	35.115051
115.056091	372.047241
117.072266	544.421692
119.086876	67.303825
123.118362	91.507401
125.0383	136.371689
126.048508	4179.666504
127.002724	83.595932
127.012878	40.728561
127.025047	68.23288
127.042091	586.095032
127.047798	205.295197
127.055977	213069.21875
127.069557	1975.199951
127.281319	65.318634
127.548271	27.418877
127.764114	26.53393
127.905319	23.837755
128.07019	59.822948
129.047745	85.622459
130.043045	143.631409
131.050705	1644.413086
143.049515	343.703857
145.065506	5914.165039
145.102951	49.418877
154.645737	51.283157
154.883331	91.87323
154.973434	151.705124
154.990555	69.107521
155.016251	205.442337
155.022629	82.297966
155.040054	2199.633789
155.049484	407339.9375
155.06366	23562.619141
155.378769	1386.668091
155.388779	1161.504517
155.394745	643.727539
155.566833	56.926281
155.6772	68.088524
156.029602	27.141579
156.061478	111.56913
156.230026	32.162247
156.33876	32.047192
162.135696	78.554596
171.137283	285.704803
216.147552	81.722702
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433272
PEPMASS=337.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C20H16O5/c1-23-17-9-13(12-21)10-18(24-2)19(17)25-20(22)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,1-2H3
INCHIAUX=RJBQQUQYBFXFGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433272
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433272
SCANS=6980
74.013786	149.168625
74.016777	119.903465
75.022339	459.055847
76.027008	73.037743
77.038139	3883.416748
86.015526	108.138069
91.05555	53.4231
95.088112	12.082028
98.017044	67.692055
100.030914	97.260056
101.040115	1272.835083
102.047997	270.788269
103.055763	17001.263672
103.066002	90.340576
105.072289	42.936836
107.090401	56.933662
109.103172	15.959883
111.118744	31.459009
115.056061	586.431702
117.072716	453.257599
125.040047	210.826157
126.048203	3162.197266
126.991638	62.854221
127.028214	31.530563
127.041115	338.060028
127.044434	375.196533
127.055954	199690.46875
127.069641	2489.977051
127.169212	30.174574
127.45652	24.617142
127.685066	23.334787
128.035599	22.238831
128.16713	24.391251
128.423828	78.379967
129.046036	263.032837
130.04277	78.949532
131.050034	858.181641
132.054169	124.341629
137.133133	51.912636
143.050812	313.397552
145.065338	6697.035645
145.106827	35.691654
149.021378	90.229614
149.133972	61.155102
150.034134	60.398167
151.09761	10.618114
151.113968	36.70285
154.838165	28.720549
154.856308	76.542473
154.912247	55.995422
154.931534	18.923462
154.945114	38.609489
154.951797	19.499084
154.963791	122.350815
154.970612	13.114495
154.978973	277.309753
155.009811	81.946625
155.026138	182.910156
155.030182	258.187012
155.0392	1499.760498
155.049332	423053.375
155.064041	20092.09375
155.15448	96.222694
155.163193	70.144775
155.202438	24.79937
155.233734	39.908436
155.266556	36.115784
155.326584	120.453499
155.378525	1356.279541
155.390869	1169.891235
155.691147	17.942665
155.773468	25.948727
155.839203	28.262737
155.992233	26.459782
156.669083	27.306511
169.029022	13.840598
195.123795	18.820105
277.214935	12.48925
291.234436	34.049206
336.230652	35.962009
337.212372	26.544901
337.24118	25.100834
337.273834	91.260048
337.282349	25.92411
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433273
PEPMASS=425.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccc6ccccc6c5)cc4CC[C@H]3[C@@H]1CCC2=O
INCHI=InChI=1S/C29H28O3/c1-29-15-14-24-23-11-9-22(17-20(23)8-10-25(24)26(29)12-13-27(29)30)32-28(31)21-7-6-18-4-2-3-5-19(18)16-21/h2-7,9,11,16-17,24-26H,8,10,12-15H2,1H3/t24-,25-,26+,29+/m1/s1
INCHIAUX=UJNUNZYSRPYCLD-JMDODURXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433273
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433273
SCANS=6981
45.033356	60.101402
73.063866	56.334301
87.044769	244.027191
89.059669	11873.946289
89.063782	65.059677
111.007111	112.391075
113.023857	174.895691
127.054405	65.549248
133.087769	17943.550781
135.118637	114.194084
139.003586	382.140228
139.005844	258.988373
151.097046	2446.706787
155.050522	363.031616
156.053925	174.483749
157.011276	278.004883
177.110291	3916.867188
177.124619	42.002907
185.079803	178.940323
195.121735	2674.290039
207.06131	1927.216797
221.140106	126.907898
239.149078	19612.574219
254.153793	268.576447
267.121521	217.571915
281.137909	14754.451172
295.080963	489.198395
309.133911	2786.778809
327.146027	2176.575195
365.198303	48878.464844
369.157104	3639.649658
383.208923	1578.668823
409.271332	49.979137
424.301819	50.901505
425.217438	190737.609375
425.241974	4097.066895
425.268402	60.05677
425.629028	42.489571
427.894318	29.901505
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433274
PEPMASS=263.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)c2ccc3ccccc3c2)cc1
INCHI=InChI=1S/C18H14O2/c1-13-6-10-17(11-7-13)20-18(19)16-9-8-14-4-2-3-5-15(14)12-16/h2-12H,1H3
INCHIAUX=TTYHMBQHCMTWFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433274
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433274
SCANS=6982
77.038315	553.248047
91.055969	112.817879
103.054352	986.877075
115.054253	58.81744
123.121193	82.577042
126.046989	296.265228
127.056038	15870.745117
127.067329	68.990509
131.051559	92.432892
145.065414	358.538635
155.049271	19325.410156
155.061035	453.092743
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433276
PEPMASS=173.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=C2C=CC=CC2=C1
INCHI=InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)
INCHIAUX=UOBYKYZJUGYBDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433276
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433276
SCANS=6984
37.007607	97.558624
44.996941	1585.342896
50.012638	46.951359
50.014877	1065.439331
51.022877	5506.081543
53.00275	85.149055
53.038242	555.422119
53.997242	88.182999
55.018379	91.472862
58.064819	1039.955566
62.015572	167.2202
63.023376	290.946747
65.001854	135.22287
71.072388	81.824219
73.006828	88.234329
74.015411	1179.056274
75.02269	3426.1521
76.03064	1241.125488
77.038322	36606.332031
78.040054	565.2099
78.061195	82.322693
81.033768	90.628738
84.080063	337.156647
85.007027	132.329575
86.015213	169.821808
86.096146	739.038025
87.023224	230.593063
89.039246	216.796082
91.054443	664.874146
95.048523	44.233246
98.015106	150.811829
99.02346	254.541733
100.03154	113.943237
101.034012	42.906624
101.040047	6856.566406
101.048172	100.552773
102.04789	14371.047852
102.056854	51.675987
105.034904	97.305672
105.046989	250.226959
114.048836	110.535095
115.055389	374.662872
117.071991	606.911865
125.041977	576.845886
126.048233	12839.541992
126.858711	72.723129
126.947647	46.413826
127.012917	41.220112
127.018761	47.717281
127.022804	76.321205
127.035324	85.869225
127.042046	319.580811
127.047691	71.625008
127.05616	170352.5625
127.06955	626.271851
127.174454	69.414658
127.230431	56.457531
127.354477	196.477203
127.368416	235.874588
127.812996	57.930923
127.857689	50.887367
127.89315	54.96735
127.947128	65.079498
127.957825	40.124237
128.000977	103.623505
128.024307	48.1964
128.036072	49.200039
128.040726	107.638786
128.050171	611.383728
128.064072	309957.53125
128.077881	4986.791504
128.232635	69.558426
128.246017	75.119583
128.256577	43.705746
128.297913	51.035877
128.33345	41.940285
128.355133	76.117165
128.363342	870.685181
128.376999	1145.921265
128.652969	51.795017
128.66597	44.220581
128.70668	40.174824
128.867401	41.734947
129.010971	61.01738
129.029022	46.950245
129.04599	748.939514
129.050156	104.129623
129.059708	320.85733
129.067596	6012.28125
129.080276	62.404896
129.085709	5237.856445
129.104279	1027.008545
129.167343	49.857819
129.257248	52.703896
129.336777	41.872589
129.372177	767.861816
129.386108	840.723145
129.575745	53.217503
129.669678	49.429913
130.038284	65.919456
130.045868	96.580116
131.051895	634.021118
143.049072	319.040283
145.065994	3332.710205
145.072433	85.777145
155.049438	20326.53125
155.060715	5734.046387
173.05928	156.175171
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433277
PEPMASS=289.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC(CO)CCCCO)c1ccc2ccccc2c1
INCHI=InChI=1S/C17H20O4/c18-10-4-3-7-16(12-19)21-17(20)15-9-8-13-5-1-2-6-14(13)11-15/h1-2,5-6,8-9,11,16,18-19H,3-4,7,10,12H2
INCHIAUX=BFJHDBHCZKYLRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433277
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433277
SCANS=6986
38.994198	36.0
43.112915	21.0
49.734615	26.0
51.546062	25.0
60.490807	22.0
69.033867	67.0
81.06974	58.0
85.074905	96.0
95.086365	56.0
101.061455	73.0
102.618843	29.0
116.320724	23.0
116.526192	31.0
123.119003	167.0
127.057129	79.0
127.11496	71.0
133.017334	71.0
142.078415	74.0
148.111618	67.0
155.045715	36.0
155.050629	47.0
159.019211	90.0
161.094925	81.0
163.196716	32.0
167.109421	63.0
167.927948	23.0
171.137894	241.0
173.020004	79.0
188.216324	22.0
190.125656	22.0
213.159805	92.0
215.082962	55.0
221.632248	21.0
235.781082	23.0
243.175873	71.0
246.737061	21.0
289.180359	68.0
308.609406	21.0
309.52356	29.0
309.603424	31.0
349.56781	22.0
362.797333	21.0
414.794403	23.0
445.32843	23.0
451.848022	30.0
513.826233	23.0
582.153076	28.0
629.345459	21.0
666.216858	22.0
776.605896	23.0
840.599976	30.0
846.764709	24.0
917.85022	21.0
936.12323	30.0
978.643555	21.0
979.288757	21.0
999.451355	23.0
1005.183289	23.0
1008.749329	26.0
1012.161682	44.0
1020.834229	23.0
1110.012329	29.0
1203.752319	23.0
1244.132935	21.0
1247.280884	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433278
PEPMASS=289.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CCCCO)c1ccc2ccccc2c1
INCHI=InChI=1S/C17H20O4/c18-10-4-3-7-16(19)12-21-17(20)15-9-8-13-5-1-2-6-14(13)11-15/h1-2,5-6,8-9,11,16,18-19H,3-4,7,10,12H2
INCHIAUX=RPFNOJHSAWRAMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433278
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433278
SCANS=6987
85.082672	90.00367
86.095634	454.263031
103.056335	137.414322
127.05542	1223.408081
145.06813	65.99633
155.049225	3316.979492
275.207031	98.274994
311.128082	835.731384
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433279
PEPMASS=349.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)c1ccc2ccccc2c1
INCHI=InChI=1S/C19H24O6/c20-7-8-22-9-10-23-11-12-24-13-14-25-19(21)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15,20H,7-14H2
INCHIAUX=OWCCAUYOHMKRQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433279
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433279
SCANS=6989
85.101173	45.806667
113.098145	36.215446
127.055893	251.838974
129.069397	33.786114
141.127853	30.575092
155.049057	704.205872
167.105148	26.422865
185.113754	50.706097
199.073395	653.863281
526.209656	20.239885
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433282
PEPMASS=297.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1cc(=O)c(O)co1)c1ccc2ccccc2c1
INCHI=InChI=1S/C17H12O5/c18-15-8-14(21-10-16(15)19)9-22-17(20)13-6-5-11-3-1-2-4-12(11)7-13/h1-8,10,19H,9H2
INCHIAUX=PQLDPNXMVJAGAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433282
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433282
SCANS=6993
39.022476	263.673492
41.03867	227.174927
50.014175	47.126934
51.022503	31.13674
52.03104	41.100109
53.001255	72.68441
67.017372	905.770691
69.032959	1388.279175
70.041512	252.300323
71.012238	62.992878
75.022919	156.479996
77.035477	105.229004
77.038475	1008.873962
79.017593	90.137215
79.053635	59.560505
80.025078	154.479111
84.960564	93.00145
87.008217	237.048996
89.00042	35.124058
93.070625	50.172314
95.086685	33.190212
97.029388	15756.561523
98.017502	56.445187
98.036774	640.417847
101.039726	209.220062
102.04744	286.803192
103.055847	4273.071777
103.063637	55.060207
113.025536	225.757858
115.057289	246.878036
117.071434	269.778168
125.025185	36557.476562
125.179115	54.429543
126.027412	585.962891
126.048988	586.561157
127.004303	35.00412
127.011337	36.740883
127.041344	35.17701
127.045624	44.669411
127.055847	53162.3125
127.067902	40.444847
127.188393	28.522678
128.063202	4358.56543
128.073334	84.061378
129.071487	6024.222656
129.079865	44.506466
130.065918	48.013481
131.048187	46.427601
131.053146	218.682785
141.02005	430.102386
141.070755	135.827759
143.033493	124.913185
144.997559	37.11132
145.065201	2034.043213
152.061813	65.198967
153.070038	170.439682
154.064575	214.710129
154.077362	47.432945
154.969574	33.140923
154.993271	75.687019
155.024872	97.201721
155.035873	45.80265
155.042038	81.674286
155.049271	76690.53125
155.060333	2445.951172
155.069473	57.316418
155.706131	32.938946
156.005417	27.910496
156.196228	42.672668
165.070709	315.440277
166.070618	41.233696
166.076691	71.099251
167.01622	34.026348
167.085922	268.342102
171.0439	38.556923
172.050888	3080.033203
173.058868	3165.858154
177.067917	141.269989
178.07222	113.479057
178.07605	139.729614
179.081635	107.473351
179.087204	238.045639
182.097473	73.216957
183.07869	124.526848
185.060242	119.508087
189.068024	32.271458
193.06282	187.671799
194.066437	31.871296
194.073807	72.611252
195.078217	139.789062
199.037445	201.346207
205.062515	149.896118
207.078735	84.688019
209.057892	101.252251
211.000763	39.630753
211.005112	286.064331
222.068237	94.401146
223.073669	182.340347
229.019211	43.742744
233.060272	53.090324
251.068909	146.242706
253.082336	199.899307
253.087723	661.306519
267.067841	33.914856
268.110809	64.256653
278.221863	81.173721
279.067474	1200.329102
296.991028	31.494995
297.079071	35387.5625
297.101044	43.927052
297.197815	63.461945
297.207703	69.340492
297.23526	54.708923
298.099182	52.455673
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433284
PEPMASS=263.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1ccccc1)c1ccc2ccccc2c1
INCHI=InChI=1S/C18H14O2/c19-18(20-13-14-6-2-1-3-7-14)17-11-10-15-8-4-5-9-16(15)12-17/h1-12H,13H2
INCHIAUX=NNHOWTWENRJEMQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433284
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433284
SCANS=6995
20.037741	21.0
23.051224	21.0
31.182169	22.0
39.476883	22.0
45.032692	85.0
46.024662	45.0
54.767044	29.0
60.560661	59.0
69.229118	21.0
91.046265	62.0
91.054207	1331.0
91.057381	149.0
123.045662	58.0
133.104965	73.0
152.566788	24.0
159.557129	24.0
185.059097	207.0
230.602402	48.0
240.183151	29.0
245.188019	128.0
256.272705	21.0
261.432098	21.0
263.159576	46.0
357.573059	29.0
445.832428	21.0
475.179565	31.0
547.02356	23.0
572.312988	25.0
597.095947	25.0
698.782776	26.0
880.851746	25.0
948.714233	26.0
1142.783936	22.0
1189.227417	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433285
PEPMASS=265.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(O)cc1)c1ccc2ccccc2c1
INCHI=InChI=1S/C17H12O3/c18-15-7-9-16(10-8-15)20-17(19)14-6-5-12-3-1-2-4-13(12)11-14/h1-11,18H
INCHIAUX=IZZWITPLWHYKJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433285
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433285
SCANS=6996
25.294746	27.0
29.82534	21.0
44.273811	35.0
45.033356	95.0
54.856163	24.0
60.689728	29.0
62.640636	21.0
69.287415	42.0
75.029228	109.0
77.038628	379.181824
78.23436	31.0
83.184395	24.0
93.317352	26.0
95.086372	158.0
95.895416	29.0
103.056038	583.885071
115.055748	102.0
117.080681	104.0
120.699562	22.0
126.048454	172.0
127.041557	65.0
127.049347	44.0
127.056145	9047.736328
128.02092	31.0
128.143738	33.0
129.047745	66.0
129.072403	49.0
132.000885	29.0
139.079178	128.0
140.068756	65.0
141.0923	84.0
143.049088	96.0
145.067398	131.0
150.152588	26.0
151.059448	80.0
151.071564	79.0
155.049362	8112.799316
155.06015	653.592102
158.76799	33.0
163.011505	94.0
165.078812	66.0
176.055725	95.0
178.07753	46.0
179.084839	71.0
183.034393	22.0
185.974716	23.0
192.919342	23.0
200.156036	72.0
201.66925	29.0
201.7267	31.0
205.063049	76.0
206.122696	29.0
210.010941	81.0
229.939102	28.0
237.093475	119.0
237.128418	63.0
248.346954	44.0
281.283264	33.0
367.425629	21.0
407.134186	21.0
417.058044	23.0
422.560486	25.0
460.146698	25.0
478.989594	21.0
483.287567	22.0
510.247375	39.0
515.012207	30.0
522.499878	28.0
549.27124	34.0
637.684875	23.0
646.181946	21.0
671.660034	25.0
690.088257	21.0
695.18811	21.0
696.244751	24.0
731.868958	21.0
769.854004	21.0
815.132263	21.0
853.364136	30.0
961.866638	21.0
990.848572	21.0
1023.048401	21.0
1130.924316	21.0
1218.503174	29.0
1243.858032	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433286
PEPMASS=297.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1coc(CO)cc1=O)c1ccc2ccccc2c1
INCHI=InChI=1S/C17H12O5/c18-9-14-8-15(19)16(10-21-14)22-17(20)13-6-5-11-3-1-2-4-12(11)7-13/h1-8,10,18H,9H2
INCHIAUX=MPCKFAJRMPCJCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433286
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433286
SCANS=6997
127.055847	423.917542
145.065674	84.492249
155.048218	419.48056
319.058746	191.693665
319.063324	212.568848
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433288
PEPMASS=277.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-naphthoic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=Cc1cccc(OC(=O)c2ccc3ccccc3c2)c1
INCHI=InChI=1S/C18H12O3/c19-12-13-4-3-7-17(10-13)21-18(20)16-9-8-14-5-1-2-6-15(14)11-16/h1-12H
INCHIAUX=BQZGQUGCVJPTGO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433288
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433288
SCANS=7000
24.633175	29.0
27.077314	22.0
28.412371	23.0
48.347198	31.0
58.47279	29.0
72.853897	25.0
76.573761	24.0
77.037682	475.0
83.013496	102.0
91.054405	211.0
93.069664	232.0
95.086372	93.0
98.843773	31.0
101.040077	272.0
102.096733	24.0
103.056007	840.266663
113.299324	21.0
115.055748	103.0
116.693466	102.0
116.912064	21.0
117.071075	115.0
125.038948	42.0
125.823471	31.0
126.048233	284.0
126.11692	65.0
126.512779	98.0
126.772591	33.0
126.912598	35.0
127.056175	12849.988281
127.069359	62.0
127.306358	32.0
127.33197	33.0
128.06781	59.0
128.194	34.0
128.223053	36.0
128.267746	31.0
131.051559	39.0
134.003418	82.0
136.398697	22.0
145.067841	251.0
145.583038	30.0
147.046127	47.0
147.116714	89.0
150.127197	50.0
154.86026	92.0
154.904465	89.0
154.990433	104.0
155.023605	27.0
155.049194	17476.927734
155.061386	247.074463
156.031296	47.0
156.729599	30.0
156.851898	38.0
162.104553	23.0
165.053467	89.0
165.123184	80.0
179.104645	75.0
179.177277	96.0
181.658112	27.0
192.062408	71.0
199.692871	22.0
232.276123	24.0
235.169418	240.195877
255.073624	25.0
274.656921	25.0
277.184296	54.0
278.202118	21.0
295.841095	23.0
342.921783	28.0
351.335449	24.0
352.46817	29.0
383.095276	21.0
408.44516	26.0
413.062134	21.0
593.934448	23.0
608.729797	26.0
617.559448	30.0
626.593506	37.0
632.962036	22.0
666.01825	31.0
751.199646	28.0
756.574341	21.0
758.282288	27.0
766.263733	28.0
781.240295	34.0
798.88385	27.0
810.173401	23.0
891.133301	21.0
916.242798	25.0
957.550842	29.0
1024.049072	24.0
1034.40271	21.0
1042.351074	25.0
1086.256226	21.0
1145.373535	23.0
1155.111084	23.0
1175.670166	33.0
1200.03418	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433290
PEPMASS=200.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_2-methyl-3-buten-2-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=CC(C)(C)OC(=O)[C@@H](N)C(C)(C)C
INCHI=InChI=1S/C11H21NO2/c1-7-11(5,6)14-9(13)8(12)10(2,3)4/h7-8H,1,12H2,2-6H3/t8-/m1/s1
INCHIAUX=JLORUYOHBVCBNI-MRVPVSSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433290
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433290
SCANS=7003
46.995022	19.549232
55.054058	402.009369
55.056416	23.097683
69.070107	26.0488
76.038612	559.104187
76.041016	67.875862
81.069023	22.206856
83.085426	662.143494
97.099838	35.357304
102.089775	44.097198
118.086143	60.182213
123.036446	90.375572
158.116562	146.387146
158.154724	38.769192
169.079102	57.122223
171.074661	18.368368
181.108948	70.045502
181.114487	97.786377
200.200928	16.215822
430.921936	12.012103
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433291
PEPMASS=266.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)[C@@H](N)C(C)(C)C)cc1O
INCHI=InChI=1S/C14H19NO4/c1-8(16)10-6-5-9(7-11(10)17)19-13(18)12(15)14(2,3)4/h5-7,12,17H,15H2,1-4H3/t12-/m1/s1
INCHIAUX=CPGUVHPFUHIGOQ-GFCCVEGCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433291
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433291
SCANS=7004
39.024002	226.399551
41.038429	768.426636
42.03371	108.853249
43.053967	579.465393
57.069252	547.438782
58.065105	217.039566
59.049149	1783.890137
63.021755	146.306473
64.030273	121.559753
65.038033	1029.957275
67.018677	83.119995
67.054825	293.346039
68.998116	168.986374
69.069206	1125.365723
70.064781	3414.003174
77.038177	3851.223145
79.038628	81.466675
79.053932	2132.918457
80.049156	579.907837
80.062462	101.840118
81.069107	469.659393
82.040215	261.09726
84.080505	4771.035645
86.096138	6205.426758
86.105042	66.506729
90.047058	528.615112
91.054153	3085.041504
92.024666	567.866333
92.059471	73.773308
93.070183	594.719177
94.04174	1259.509644
96.080635	1488.862671
97.064583	217.386414
103.054253	1450.676392
104.048279	607.040222
105.032448	175.997543
105.071083	154.799744
107.048775	2140.023438
107.071663	58.426624
108.080841	86.506569
109.051727	2722.9021
109.064255	3753.5979
110.03656	2240.577148
115.05368	92.632423
117.056412	316.422394
117.073334	184.520355
118.039848	670.68573
119.048607	755.320557
119.084167	128.959946
120.043678	831.038635
121.027382	277.932709
121.064041	12261.619141
122.070221	131.706985
122.095665	77.933357
123.044716	210.559601
123.079529	1834.422363
124.074417	81.079941
125.059013	6651.128906
127.053169	152.519867
128.060944	340.773621
130.063095	114.279877
131.048584	477.014618
133.051132	3322.574707
133.062988	1699.208008
134.037079	90.58667
134.052124	78.519867
135.041809	189.919739
135.079407	337.024353
136.050873	3359.328369
136.074112	5074.016602
137.045578	1741.352905
137.058746	23163.613281
141.067719	153.719803
143.084503	697.707825
145.063354	507.654419
146.05986	190.199768
148.039749	421.461792
148.04921	277.148956
148.068665	109.373276
149.046204	2211.138916
149.058868	3608.187988
150.08699	90.837067
151.037384	167.146271
151.061935	369.665649
151.074463	21593.646484
152.082367	153.386414
153.053711	5587.627441
158.071899	92.541649
159.042664	113.986542
159.076614	289.033661
160.086929	1153.582764
160.112183	72.786606
161.05954	548.908813
162.054306	466.553772
163.0616	1408.001587
163.068756	233.992859
163.075684	261.052856
164.069519	11156.204102
164.081299	364.451202
165.053314	69.973404
165.078323	550.221436
165.088821	46.226692
171.079208	167.279709
172.085953	281.758423
173.055817	469.588318
173.084824	157.066803
175.07457	404.671448
175.110458	2919.22876
176.070892	816.611328
177.040695	168.053024
177.091064	199.719635
179.105377	1679.167725
179.143539	59.146587
187.072723	531.096558
188.081985	4313.171875
188.107574	495.951782
192.064743	729.321106
193.051407	420.986206
193.117477	192.306305
195.053131	56.186802
203.106537	21794.925781
203.121262	46.546619
209.066177	89.186638
210.076462	6213.951172
218.119614	59.653316
220.133911	72131.351562
248.128494	173.06633
266.14151	53677.433594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433292
PEPMASS=294.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)[C@H](N)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
INCHI=InChI=1S/C12H23NO7/c1-12(2,3)10(13)11(19)20-5-7(16)9(18)8(17)6(15)4-14/h6,8-10,14-15,17-18H,4-5,13H2,1-3H3/t6-,8-,9-,10-/m1/s1
INCHIAUX=RQSWXQPINLKLFB-PEBGCTIMSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433292
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433292
SCANS=7006
21.426731	12.585896
59.036125	88.610039
69.068733	146.671356
82.030327	45.798962
83.013588	69.798447
84.080643	98.698952
85.027794	258.292206
86.096008	1297.02002
87.03125	87.397156
97.028259	247.131393
98.095406	246.219162
100.038986	85.054535
116.106674	179.394714
123.089737	74.437202
128.106384	393.049042
132.100174	194.987671
132.104599	63.746674
144.099625	150.060013
147.982254	92.670708
152.105118	82.398407
156.063889	55.033157
161.067108	122.216263
164.105392	126.590485
168.101364	87.892548
170.113129	48.283138
170.11969	45.236546
184.059525	48.988743
210.112976	458.396851
212.127808	386.370941
230.138641	2895.268799
248.14801	150.407181
248.152512	311.159393
258.136688	578.114319
276.147491	853.602722
294.15686	33.939598
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433293
PEPMASS=384.253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)[C@H](N)C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
INCHI=InChI=1S/C24H33NO3/c1-23(2,3)21(25)22(27)28-15-6-8-16-14(13-15)5-7-18-17(16)11-12-24(4)19(18)9-10-20(24)26/h6,8,13,17-19,21H,5,7,9-12,25H2,1-4H3/t17-,18-,19+,21-,24+/m1/s1
INCHIAUX=OGFIXYNOCABJSK-SKLUIXNNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433293
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433293
SCANS=7007
25.102745	25.0
35.491615	21.0
57.070232	88.0
63.142059	25.0
69.069847	102.0
81.070618	77.0
86.094833	119.0
98.61026	25.0
101.035217	369.0
105.067352	98.0
105.75415	24.0
109.102142	71.0
109.143364	31.0
112.073647	82.0
117.911362	31.0
129.102692	66.0
135.116806	122.0
136.165329	36.0
137.017502	125.0
138.097168	52.0
139.085648	54.0
139.113571	37.0
141.089584	76.0
157.09523	878.835022
165.051178	77.0
169.118347	88.0
179.14418	86.0
183.139999	55.0
189.090866	109.0
194.042664	111.0
201.837006	23.0
207.139343	39.0
214.075394	35.0
220.133453	69.0
222.345169	35.0
225.160492	2998.497314
225.190887	78.0
226.170685	52.0
226.504684	32.0
233.134003	91.0
235.063385	23.0
238.171799	48.0
239.081757	72.0
246.1436	79.0
249.064072	68.0
253.155975	570.0
253.847153	21.0
269.18927	48.0
273.03479	81.0
274.335754	21.0
277.214691	65.0
283.135529	79.0
288.632568	21.0
291.10199	22.0
295.197021	51.0
295.230408	140.0
296.570068	39.0
303.201324	77.0
313.178253	82.0
320.079865	21.0
330.179565	48.0
338.247772	142.0
339.846558	21.0
340.310516	86.0
351.23587	105.0
352.253632	76.0
356.257446	69.0
359.041412	21.0
365.277069	62.0
366.824982	29.0
369.192841	56.0
370.131836	33.0
371.245026	68.0
383.312469	62.0
384.191895	53.0
384.234436	81.0
384.260742	134.0
385.178802	54.0
385.217072	129.0
385.298889	69.0
388.275482	64.0
395.278534	127.0
452.171875	23.0
466.700012	28.0
468.498535	20.0
514.89502	29.0
526.475891	22.0
546.078979	22.0
564.818176	21.0
636.942627	21.0
644.222107	22.0
689.262817	23.0
701.5047	21.0
718.12616	23.0
732.574036	32.0
746.931152	23.0
751.795593	21.0
877.619751	36.0
898.77417	25.0
960.782227	28.0
997.510925	23.0
1032.647705	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433294
PEPMASS=236.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)[C@H](N)C(=O)Oc1cccc(C=O)c1
INCHI=InChI=1S/C13H17NO3/c1-13(2,3)11(14)12(16)17-10-6-4-5-9(7-10)8-15/h4-8,11H,14H2,1-3H3/t11-/m1/s1
INCHIAUX=FPDSXKPERVPJSM-LLVKDONJSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433294
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433294
SCANS=7008
32.034466	30.0
33.904446	23.0
34.790913	26.0
36.943985	29.0
41.678127	44.0
45.160995	27.0
47.792862	35.0
53.240589	25.0
53.99704	69.0
56.482162	23.0
57.070129	224.0
58.897427	46.0
59.449215	23.0
60.287472	28.0
69.032959	105.0
77.038956	146.0
81.043983	23.0
88.712463	25.0
107.049744	47.0
118.08609	95.0
120.989998	23.0
123.0411	80.0
127.392067	39.0
130.69165	21.0
133.06221	184.35022
133.065063	73.64978
133.12915	102.0
135.117371	75.0
138.398834	21.0
138.403473	23.0
139.209045	24.0
143.051239	23.0
144.091599	92.0
149.05954	81.0
150.005463	55.0
150.091278	75.0
156.287338	21.0
163.075241	138.0
165.510406	24.0
168.144608	23.0
174.14534	34.0
176.067261	94.0
177.244919	38.0
179.106125	1320.017578
179.527405	25.0
180.003647	22.0
183.864471	27.0
189.17775	23.0
193.719833	23.0
200.928299	25.0
208.130371	77.0
221.106644	31.0
235.170639	1616.0
235.231384	91.0
236.129639	70.0
236.211533	97.0
243.945709	31.0
244.556381	22.0
250.679977	25.0
274.035187	24.0
290.60733	24.0
308.580322	30.0
308.960022	32.0
324.231018	22.0
330.211914	26.0
331.261627	22.0
337.841492	23.0
406.180817	21.0
418.126587	24.0
427.158691	30.0
456.826752	24.0
469.892059	33.0
477.99176	25.0
478.749176	21.0
489.496979	25.0
501.355499	26.0
557.987366	25.0
602.070862	21.0
629.125305	25.0
640.778381	21.0
646.904724	23.0
679.878845	21.0
700.906494	21.0
784.985962	23.0
785.190552	21.0
827.642883	29.0
828.579834	24.0
833.9505	23.0
907.90271	21.0
911.266357	21.0
953.316406	23.0
961.314636	25.0
969.788635	21.0
979.689026	21.0
984.283508	21.0
1018.530273	22.0
1029.495605	29.0
1065.005981	33.0
1079.178345	23.0
1109.92334	27.0
1147.371338	22.0
1185.861816	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433295
PEPMASS=224.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)[C@H](N)C(=O)Oc1ccccc1O
INCHI=InChI=1S/C12H17NO3/c1-12(2,3)10(13)11(15)16-9-7-5-4-6-8(9)14/h4-7,10,14H,13H2,1-3H3/t10-/m1/s1
INCHIAUX=CWKXYSVNSLODBC-SNVBAGLBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433295
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433295
SCANS=7009
42.03307	35.933136
44.049465	106.997826
55.028072	86.267487
55.029144	149.870499
57.020939	113.557152
58.065033	174.814743
68.049614	217.817505
69.044617	73.21067
69.069283	63.241203
70.063614	144.749161
73.046265	39.669212
77.03833	434.768158
79.053314	64.615456
82.051224	34.30735
83.059906	259.77655
84.043747	47.592464
84.080956	363.333435
85.038742	44.385139
85.075264	61.70462
86.096886	140.974228
91.053505	137.562408
93.070618	437.545807
93.074257	27.547222
95.060211	326.414215
97.074821	123.175285
98.035492	27.277143
98.096741	111.237312
105.033195	225.260803
109.075066	119.793777
110.069588	128.268661
111.041794	602.352966
111.055191	95.314278
111.09166	85.037827
112.083176	88.373215
112.086502	442.979889
113.072411	56.383778
119.048302	131.822235
121.065819	96.142242
123.055428	111.572571
124.085579	44.9533
126.063728	24.084064
126.126877	50.644199
127.074074	56.466343
128.113937	38.744785
128.11911	117.757156
129.101608	298.221222
138.06221	118.853043
138.065033	295.720459
138.101166	55.539059
139.065933	46.458813
139.072708	2705.382568
139.085526	55.30489
140.069473	84.835175
140.117401	305.957825
140.123688	31.998474
150.06192	63.021915
152.078903	43.63549
152.116623	34.544228
164.98468	45.859234
165.054306	150.407425
166.098129	26.341978
166.131439	151.65564
167.104034	1111.671631
168.112534	9831.4375
190.995529	41.187214
196.141922	96.972038
196.180542	1157.086792
207.032639	21.935112
224.158722	67.216621
224.165558	83.863945
224.176697	7298.61377
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433296
PEPMASS=200.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)[C@@H](N)C(C)(C)C
INCHI=InChI=1S/C11H21NO2/c1-8(2)6-7-14-10(13)9(12)11(3,4)5/h6,9H,7,12H2,1-5H3/t9-/m1/s1
INCHIAUX=KMZZKSOLQVTCFV-SECBINFHSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433296
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433296
SCANS=7010
20.883577	31.0
41.039543	184.0
41.564808	21.0
43.053406	127.0
46.064583	94.0
54.58736	21.0
67.054398	64.0
68.066528	27.0
69.069839	99.0
69.119865	48.0
71.0494	67.0
71.085251	398.0
72.043739	359.0
82.304817	25.0
83.050362	70.0
87.061249	39.0
87.065849	44.0
87.157944	25.0
88.076607	212.0
92.65686	29.0
95.084846	78.0
95.08773	77.0
100.075493	138.0
100.078453	49.0
102.090996	376.181824
103.005348	23.0
108.043228	153.0
108.174538	25.0
116.104706	230.0
116.107338	392.0
128.106857	90.0
130.126434	224.0
136.194107	21.0
140.906799	35.0
142.122787	76.0
143.718719	54.0
144.135376	67.0
144.140121	67.0
144.277573	34.0
144.30127	28.0
146.808182	27.0
156.172592	97.0
157.72142	69.0
200.200012	3589.592285
201.204666	187.0
203.664841	21.0
210.726242	21.0
213.757874	25.0
218.486633	25.0
231.712448	21.0
241.475357	23.0
245.809311	22.0
260.214142	21.0
283.898071	23.0
303.385162	21.0
380.006714	29.0
383.378113	24.0
417.644409	33.0
456.628418	26.0
537.906311	23.0
680.596619	21.0
763.765198	34.0
806.757385	35.0
815.375244	24.0
877.268921	21.0
878.780457	21.0
941.015198	22.0
996.34259	21.0
1050.284058	22.0
1062.244751	31.0
1066.583984	21.0
1125.048706	38.0
1160.220215	21.0
1160.751221	25.0
1164.05127	35.0
1172.147705	29.0
1190.612793	21.0
1243.858521	27.0
1270.659668	28.0
1286.627563	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433297
PEPMASS=236.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)[C@@H](N)C(C)(C)C
INCHI=InChI=1S/C14H21NO2/c1-5-10-8-6-7-9-11(10)17-13(16)12(15)14(2,3)4/h6-9,12H,5,15H2,1-4H3/t12-/m1/s1
INCHIAUX=XBAHTQUPAXZGQF-GFCCVEGCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433297
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433297
SCANS=7011
23.544767	21.0
41.037872	108.0
44.101715	23.0
62.007988	21.0
63.255795	23.0
64.978897	63.0
86.096352	77.0
91.053146	62.0
94.066826	54.0
99.986687	88.0
103.05442	50.0
106.981331	27.0
113.089104	26.0
118.087128	56.0
122.098381	54.0
123.043259	81.0
125.408661	22.0
133.099518	52.0
138.992569	29.0
158.130615	22.0
158.185211	30.0
171.225372	31.0
173.563751	28.0
174.602615	22.0
179.066254	61.0
179.105865	65.0
190.15947	112.0
198.919266	27.0
207.170563	77.0
234.19281	51.0
235.171951	202.0
257.246277	26.0
301.196198	23.0
325.692993	29.0
336.92981	37.0
448.867249	26.0
501.165405	31.0
524.417786	22.0
590.877686	31.0
599.345337	25.0
657.578796	29.0
725.035828	32.0
760.366028	24.0
830.511963	24.0
871.900024	21.0
900.357422	26.0
926.834778	21.0
978.27179	36.0
1003.127869	21.0
1063.45105	23.0
1156.462646	21.0
1162.981079	22.0
1182.897217	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433298
PEPMASS=280.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)[C@@H](N)C(C)(C)C)cc1
INCHI=InChI=1S/C15H21NO4/c1-15(2,3)13(16)14(18)20-11-7-5-10(6-8-11)9-12(17)19-4/h5-8,13H,9,16H2,1-4H3/t13-/m1/s1
INCHIAUX=AUBOLZYYNAVOMH-CYBMUJFWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433298
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433298
SCANS=7012
41.038944	191.75177
69.069305	684.26239
70.064842	218.565598
73.06485	155.125885
77.0383	1230.411621
79.053734	365.514191
86.082275	45.934395
86.096184	15654.00293
87.093536	83.379433
87.104141	69.819145
107.048965	11177.169922
146.116928	1124.714844
149.021896	293.65744
152.069412	82.578018
220.13353	816.352112
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433300
PEPMASS=132.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=L-tert-leucine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=N[C@@H](C(C)(C)C)C(O)=O
INCHI=InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
INCHIAUX=NPDBDJFLKKQMCM-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433300
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433300
SCANS=7015
31.989347	110.258675
39.022606	1454.208618
41.038765	2012.701904
42.034145	1527.317627
44.049347	397.661163
56.049255	3067.375244
58.065937	230.412643
69.069916	5627.573242
70.064651	6346.839844
86.09626	17351.289062
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433301
PEPMASS=527.325
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)C(C)(C)CCCOc1cc(C)ccc1C)c1ccnc2ccccc12
INCHI=InChI=1S/C34H42N2O3/c1-6-25-22-36-18-15-26(25)21-30(36)32(28-14-17-35-29-11-8-7-10-27(28)29)39-33(37)34(4,5)16-9-19-38-31-20-23(2)12-13-24(31)3/h6-8,10-14,17,20,25-26,30,32H,1,9,15-16,18-19,21-22H2,2-5H3/t25-,26-,30-,32-/m0/s1
INCHIAUX=IOUORFQYYMUCAK-MRRDEWEBSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433301
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433301
SCANS=7016
22.311222	31.0
24.091717	31.0
24.132416	23.0
25.378777	23.0
31.816372	37.0
45.012432	31.0
55.054001	87.0
55.864471	25.0
72.507011	62.0
79.055679	87.0
83.085587	137.0
86.715134	24.0
95.808403	23.0
96.082077	265.0
97.024246	33.0
105.069061	67.0
106.066582	52.0
108.079857	79.0
112.792076	23.0
120.845367	33.0
121.063477	90.0
123.078255	204.0
129.102371	103.0
130.025543	38.0
130.062668	73.0
134.094772	162.0
136.110886	88.0
142.049515	89.0
142.064697	357.0
144.07106	98.0
144.084091	84.0
154.063095	280.029846
155.071777	92.0
158.059448	75.0
158.095428	65.0
167.070435	159.0
168.078735	479.769226
169.074203	81.0
171.43277	27.0
180.079422	153.0
182.096695	151.0
183.103333	62.0
185.488953	28.0
194.094635	163.0
194.098251	137.0
196.113266	101.0
197.105942	142.0
204.079727	50.0
205.163696	72.0
206.062119	23.0
206.091873	39.0
206.992325	33.0
208.109619	71.0
208.115311	40.0
209.107208	59.0
209.599747	29.0
212.380188	24.0
214.00528	29.0
219.141159	67.0
221.105743	64.0
223.115936	76.0
223.127731	41.0
224.126663	82.0
233.152664	62.0
234.129578	432.367889
234.158676	77.0
235.123932	107.0
236.143814	75.0
246.131256	81.462029
246.799408	31.0
247.427582	60.0
248.140549	234.586212
248.143158	184.0
250.158966	60.0
260.151031	50.0
261.460876	29.0
272.849457	29.0
277.1716	5941.783691
277.192932	70.0
277.208618	120.0
278.759949	31.0
287.500946	28.0
293.168365	71.0
295.182922	301.0
327.20694	69.0
334.877747	31.0
335.20462	34.0
431.876007	25.0
462.478699	31.0
484.827911	66.0
490.346313	26.0
526.324036	84.0
527.09845	41.0
527.199829	117.0
527.292419	192.955292
527.304443	116.0
527.325684	16256.642578
527.344482	38.0
527.61731	56.0
528.072937	34.0
528.485657	35.0
528.742004	40.0
529.529541	37.0
530.106384	25.0
576.740723	35.0
654.116882	26.0
690.348511	25.0
719.721252	25.0
790.953613	31.0
885.983154	25.0
974.616821	25.0
988.275757	24.0
1097.226807	37.0
1224.311157	27.0
1273.94751	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433305
PEPMASS=549.449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C
INCHI=InChI=1S/C34H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-37-27-31(35)28-39-33(36)34(4,5)23-20-25-38-32-26-29(2)21-22-30(32)3/h21-22,26,31,35H,6-20,23-25,27-28H2,1-5H3/t31-/m1/s1
INCHIAUX=YJMGZGMXUJENDQ-WJOKGBTCSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433305
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433305
SCANS=7022
23.215969	27.0
32.390503	21.0
33.567337	21.0
35.731129	26.0
38.020271	21.0
57.964222	20.0
58.444481	35.0
59.421589	23.0
70.892021	24.0
80.170197	22.0
82.493484	25.0
83.085106	86.0
111.086334	33.0
129.089035	272.0
141.530151	21.0
182.509598	21.0
198.967178	25.0
220.986816	31.0
225.260986	37.0
233.157089	67.0
241.248962	69.0
270.24295	44.0
275.220978	22.0
276.428711	23.0
282.03949	21.0
362.131104	23.0
419.319641	71.0
425.811737	24.0
443.409302	22.0
477.780029	21.0
481.42514	25.0
531.435913	84.0
531.447266	44.0
541.419617	21.0
548.458252	44.0
579.922302	21.0
629.298035	23.0
697.047791	28.0
727.766418	33.0
777.393066	30.0
841.782349	21.0
918.710754	21.0
945.094788	21.0
1041.080444	21.0
1188.4729	26.0
1265.993652	23.0
1282.603516	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433307
PEPMASS=419.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)C(C)(C)CCCOc1cc(C)ccc1C
INCHI=InChI=1S/C27H46O3/c1-6-7-8-9-10-11-12-13-14-15-20-30-26(28)27(4,5)19-16-21-29-25-22-23(2)17-18-24(25)3/h17-18,22H,6-16,19-21H2,1-5H3
INCHIAUX=UZNKOJCEWKZWFF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433307
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433307
SCANS=7024
55.054585	135.207108
57.069431	129.745605
73.065514	409.085083
83.085251	3093.183838
111.078056	173.523758
123.078751	92.950714
129.070938	71.759377
129.077515	67.2071
129.090256	19665.035156
129.098969	59.63707
129.104568	43.173584
135.07991	137.449722
149.021378	213.992218
161.094604	328.792053
205.158447	376.351166
233.155106	157.568039
297.282318	555.843994
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433308
PEPMASS=355.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)C(C)(C)CCCOc1cc(C)ccc1C
INCHI=InChI=1S/C23H30O3/c1-6-19-10-7-8-11-20(19)26-22(24)23(4,5)14-9-15-25-21-16-17(2)12-13-18(21)3/h7-8,10-13,16H,6,9,14-15H2,1-5H3
INCHIAUX=KMLOMNIOUUGLFZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433308
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433308
SCANS=7026
63.174461	20.268953
83.085175	2123.440186
103.075279	107.572166
109.010185	159.640854
109.09845	105.46209
109.10305	83.151634
123.080307	684.2229
150.03949	76.971237
195.12175	63.462093
233.155151	2035.340942
235.15918	98.965691
239.088379	50.185947
287.163483	105.034309
338.207672	55.496403
354.236115	89.736595
354.256195	76.400658
354.269684	39.227451
355.249237	192.821243
355.256989	111.68399
355.285278	1389.573975
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433315
PEPMASS=413.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_D(-)-Fructose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)c1
INCHI=InChI=1S/C21H32O8/c1-13-6-7-14(2)17(10-13)28-9-5-8-21(3,4)20(27)29-12-16(24)19(26)18(25)15(23)11-22/h6-7,10,15,18-19,22-23,25-26H,5,8-9,11-12H2,1-4H3/t15-,18-,19-/m1/s1
INCHIAUX=UJYLCKWYCOECJZ-ATZDWAIDSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433315
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433315
SCANS=7035
22.162338	117.0
26.52424	49.0
43.053589	124.0
43.83334	98.0
46.309872	69.0
48.625072	91.0
49.860962	67.0
55.053638	1244.0
57.030556	120.0
59.049141	185.0
68.229225	95.0
69.03273	48.0
69.070442	111.0
69.305168	66.0
70.038147	88.0
71.046684	61.0
71.049629	213.0
73.064293	100.0
73.076096	96.0
75.25901	75.0
75.91095	69.0
81.033569	208.0
82.883835	77.0
83.017731	53.0
83.046501	81.0
83.077972	86.0
83.085365	13568.0
83.591385	145.0
85.027359	485.0
87.04348	65.0
91.054688	86.0
92.049706	80.0
97.028206	1469.235107
99.043282	529.0
99.048401	111.0
101.023987	174.0
101.095406	71.0
103.037117	64.0
105.070107	44.0
107.571724	77.0
108.046043	113.0
108.05732	111.0
109.02803	205.0
110.058266	107.0
111.078529	149.0
111.082253	44.0
112.090096	92.0
115.040375	70.0
119.083939	123.0
123.080116	1369.68457
123.105385	113.0
127.037231	481.299774
127.039696	675.700195
128.960068	79.0
129.081116	69.0
129.09024	11830.238281
129.551224	40.0
129.934464	105.0
130.095184	184.569443
130.157242	69.0
130.752258	46.0
131.084167	64.0
135.07962	435.09375
138.12468	98.0
143.080383	125.0
145.048355	595.0
153.087753	125.0
159.077057	85.0
161.096588	1082.0
169.087082	57.0
170.10733	61.0
171.097092	91.0
173.103394	78.0
173.155334	71.0
189.088913	42.0
195.101791	139.0
201.115845	93.694443
204.23204	42.0
205.10582	37.0
205.125595	50.0
205.158234	6987.562988
213.112793	99.0
229.165314	66.0
231.102539	125.480644
232.326324	44.0
233.153915	9709.65332
233.173828	41.0
233.223557	63.0
233.537079	77.0
237.113129	132.0
239.109848	54.0
251.163513	127.0
255.122742	102.0
272.984802	45.0
273.135132	6903.089355
273.154938	110.0
274.134521	126.0
274.139832	101.0
274.143097	128.0
291.144623	45.0
297.88385	48.0
313.18576	73.0
335.187164	129.0
349.184906	61.0
351.215973	80.0
353.225067	60.0
358.206635	47.0
372.204163	62.0
377.198425	974.267639
377.217651	116.0
394.228149	50.0
395.208954	4936.665527
413.882721	37.0
429.247131	71.0
429.281281	103.0
507.400146	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433317
PEPMASS=322.242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC(C)(C)N)c1
INCHI=InChI=1S/C19H31NO3/c1-14-8-9-15(2)16(12-14)22-11-7-10-18(3,4)17(21)23-13-19(5,6)20/h8-9,12H,7,10-11,13,20H2,1-6H3
INCHIAUX=ISMCITAXLBYWDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433317
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433317
SCANS=7038
39.022972	150.00856
41.038631	267.465057
43.053768	709.619873
44.013191	384.775024
44.049793	172.805817
53.038666	76.201027
55.054153	9891.766602
55.062843	60.342461
57.069553	682.997803
58.064846	1668.153687
67.989471	83.737671
69.069138	205.287994
71.048935	193.475342
72.080368	6482.103027
73.046951	83.4702
73.064293	746.361023
77.037575	122.257195
81.069618	93.603081
83.069077	29.933561
83.074554	125.327057
83.085228	38886.261719
84.079834	129.135178
85.064125	66.398628
85.0924	47.534931
85.100861	9015.860352
85.111259	121.05275
86.059563	242.863693
86.062065	94.008553
91.056099	84.596237
93.069328	416.804718
95.072441	114.127747
95.085014	87.603081
100.113091	104.870544
105.068703	477.205292
108.081421	88.596237
110.096008	1249.530396
111.080284	1573.406128
119.087196	94.79213
121.061806	70.466782
123.079712	2044.001099
126.091011	54.274311
127.96476	54.461647
128.026825	60.32877
128.050568	52.60479
128.062393	76.73938
128.077866	68.274307
128.083023	74.265755
128.090317	191.780716
128.106262	111873.4375
128.1203	317.054474
128.404434	93.722267
128.42067	141.005142
128.519623	38.466782
129.089066	507.541473
129.102402	227.253769
133.097534	217.17395
133.103287	142.929977
135.079025	1702.18457
141.112732	60.933563
146.071487	405.684723
149.094131	135.676804
161.094879	1397.407837
182.152298	519.178772
183.137756	2300.882812
200.014694	50.005135
200.141754	94.399857
200.164444	66945.195312
200.446777	30.734245
200.557709	32.865414
201.254288	23.0
205.158813	1492.921021
232.170761	89.867126
233.154221	1148.82251
304.230591	277.281372
304.239349	64.692711
305.217102	52.667809
322.241913	534.513062
323.23941	112.310097
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433318
PEPMASS=321.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCC=CCO)c1
INCHI=InChI=1S/C19H28O4/c1-15-8-9-16(2)17(14-15)22-13-7-10-19(3,4)18(21)23-12-6-5-11-20/h5-6,8-9,14,20H,7,10-13H2,1-4H3
INCHIAUX=DNCAZEQQJPQCHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433318
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433318
SCANS=7040
22.497566	23.0
24.929937	21.0
31.082664	21.0
42.266068	28.0
42.469013	23.0
49.152821	24.0
55.053997	103.0
71.084915	60.0
73.289619	23.0
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85.066429	46.0
89.060585	151.0
93.070091	130.0
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101.861671	23.0
103.993729	23.0
107.046341	85.0
116.130783	35.0
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133.084961	160.0
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135.079147	78.0
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143.970398	25.0
153.405273	27.0
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161.096893	100.0
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175.110901	84.0
178.153152	32.0
191.106323	42.0
208.113876	71.0
208.155151	59.0
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220.453308	23.0
225.037506	28.0
233.152649	66.0
245.353714	22.0
303.229248	61.0
303.239563	87.0
305.246277	21.0
316.126007	29.0
320.253235	62.0
322.255157	60.0
324.128296	25.0
412.168182	22.0
467.548676	25.0
474.357391	31.0
489.822052	21.0
501.361877	21.0
573.236755	21.0
583.430115	21.0
589.056091	27.0
599.903259	22.0
610.164368	23.0
648.519043	23.0
659.786865	29.0
687.706665	25.0
732.971741	31.0
752.501465	23.0
828.706238	23.0
1046.222168	23.0
1050.429321	22.0
1095.632446	21.0
1103.726929	32.0
1108.534302	23.0
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1191.975952	27.0
1195.070923	31.0
1200.866089	21.0
1260.99292	24.0
1267.440796	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433320
PEPMASS=379.276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCCCCCCCCO)c1
INCHI=InChI=1S/C23H38O4/c1-19-12-13-20(2)21(18-19)26-17-11-14-23(3,4)22(25)27-16-10-8-6-5-7-9-15-24/h12-13,18,24H,5-11,14-17H2,1-4H3
INCHIAUX=JXEXHSIMUDUULP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433320
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433320
SCANS=7044
55.05341	180.491592
56.048988	182.078262
58.064976	2677.810791
67.053642	292.264587
68.049759	270.157013
70.064949	877.698181
73.065887	200.56604
79.053352	417.00235
80.048767	484.483826
81.058014	249.1595
81.069084	1024.754883
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91.054474	524.310547
93.070587	319.724091
94.06514	837.921509
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96.080574	4581.432129
98.095917	1217.635376
105.069351	305.190094
107.085281	273.06012
108.080826	898.930237
109.088913	475.222534
110.095528	1399.869263
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115.053093	239.04303
120.080704	209.57811
122.095207	1361.662231
124.111298	1526.988647
126.12632	334.028839
128.04921	1412.529907
128.142563	8899.094727
129.052383	232.575729
130.063843	6182.260254
132.079163	721.991699
134.094757	543.941956
136.111145	1358.621582
137.119308	829.620667
138.123657	239.874115
138.127365	421.268524
140.141891	904.863159
141.145905	184.329605
142.063507	1672.255981
143.071686	1044.271729
144.07872	460.992828
150.126465	6763.505859
152.141159	662.161804
153.150513	175.285812
154.064133	714.258057
154.157837	179.529694
156.042923	1823.319092
156.079758	1316.966064
158.06073	1038.150513
159.065491	798.192627
164.141891	1360.681274
166.064636	691.791321
166.119461	578.406982
166.158295	5314.383789
167.07135	751.179993
167.125534	173.637619
168.080246	1763.544312
168.173584	257.333557
170.094833	411.028259
172.07457	1922.621826
178.158035	529.652954
180.07901	989.807068
180.172897	685.468445
181.087662	219.779434
182.096191	260.418579
183.068207	328.583984
184.073578	975.932129
192.078751	293.745728
192.173935	3633.671875
193.086319	257.533234
194.095505	730.49292
194.189377	2215.400879
196.076736	200.934921
196.113937	314.138031
204.080826	460.816711
205.087265	237.232285
206.096008	453.846649
206.190018	1035.568481
207.096115	188.326767
207.103409	197.401367
208.111191	416.370331
208.204651	1290.354004
218.093567	174.630554
218.189651	381.069916
219.103104	175.444336
220.113129	226.613113
220.205383	592.376282
222.221512	297.413208
224.142593	177.508362
234.12912	441.561707
236.14328	177.543915
236.203049	259.738403
248.145844	645.585938
250.158508	177.365479
250.217468	265.541992
266.155426	702.096985
277.172882	1636.421997
279.184418	191.300461
295.182831	4385.178711
309.197906	304.020569
361.268555	839.862488
379.247314	338.525909
379.256256	203.64682
379.278076	378565.59375
379.301422	12016.606445
380.253906	248.494263
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433322
PEPMASS=427.271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)OCCOCCOCCOCCO)c1
INCHI=InChI=1S/C23H38O7/c1-19-6-7-20(2)21(18-19)29-10-5-8-23(3,4)22(25)30-17-16-28-15-14-27-13-12-26-11-9-24/h6-7,18,24H,5,8-17H2,1-4H3
INCHIAUX=GQNLDXBCPLXKQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433322
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433322
SCANS=7046
22.494709	29.462988
55.054203	992.327759
83.079277	93.234871
83.085258	7752.040527
89.059837	2513.292725
123.079643	542.770142
133.084671	861.213196
161.094772	9261.680664
177.112411	1473.341675
233.152985	847.496216
277.182037	8589.474609
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433327
PEPMASS=453.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)c1
INCHI=InChI=1S/C30H44O3/c1-20-13-14-22(3)25(19-20)32-16-12-15-30(10,11)27(31)33-26-23(28(4,5)6)17-21(2)18-24(26)29(7,8)9/h13-14,17-19H,12,15-16H2,1-11H3
INCHIAUX=MLRZUMHKKWLFGY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433327
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433327
SCANS=7053
55.053818	228.212357
82.062424	68.556847
83.048706	268.952271
83.085159	1229.346313
86.096146	40.800747
98.096764	202.990631
100.074814	284.972504
100.075081	239.615799
100.111893	12801.108398
100.122086	69.0662
110.059341	530.279846
110.095009	31.229565
111.043091	1065.090454
111.048943	217.940201
112.073967	258.953308
117.137215	492.355621
124.074211	119.124741
126.088699	305.561462
127.0849	385.140717
128.068069	298.429077
128.070419	759.193481
139.085403	1169.799683
139.096619	54.170891
140.068405	395.922028
142.132065	47.20343
147.116241	196.337006
156.097076	16.192884
164.141357	153.43779
166.158737	156.417389
175.109512	83.94342
182.153137	7759.625488
191.151321	65.316292
192.135651	362.766541
199.218826	89.733185
209.165558	7997.916992
209.176788	77.030602
210.148895	11722.280273
226.192581	3474.714111
227.176682	792.121948
228.159714	944.202759
308.228973	45.373081
308.269836	313.106659
309.253143	298.842682
309.271576	67.566147
322.256622	84.01886
326.284393	3261.907227
327.267273	73.374443
327.276031	106.303635
335.246704	420.394379
335.251007	259.070648
336.219421	32.793476
336.23233	2378.020996
343.312286	268.854553
394.32666	19.909893
417.327057	430.615631
435.309082	108.914948
435.335358	17934.775391
436.320496	59.608143
453.185089	48.299507
453.311798	224.864273
453.345673	71700.070312
455.033173	37.708248
455.354553	14.995689
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433329
PEPMASS=461.27
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)c1
INCHI=InChI=1S/C30H36O4/c1-21-8-9-22(2)27(20-21)33-19-7-18-29(3,4)28(32)34-26-16-12-24(13-17-26)30(5,6)23-10-14-25(31)15-11-23/h8-17,20,31H,7,18-19H2,1-6H3
INCHIAUX=HNFLWIWVZLABQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433329
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433329
SCANS=7056
30.306435	149.0
42.078964	123.0
55.054031	10318.702148
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60.278816	115.0
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91.052048	114.646362
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103.054459	144.0
105.070114	1398.59436
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111.080307	3544.067139
112.08313	292.549927
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112.09185	191.801956
113.095772	172.0
115.054344	155.0
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121.027771	420.195648
121.061287	123.0
123.07988	6895.709961
128.105286	460.69455
128.107834	390.831757
131.046036	142.0
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143.08371	740.925842
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196.088272	716.660278
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198.804428	119.0
199.110611	412.0
200.080826	119.0
205.121201	477.820831
205.141052	132.0
205.158859	120447.203125
205.17627	724.0
205.538101	135.0
205.553665	254.324738
206.150894	125.0
206.169388	365.324371
209.096893	129.0
211.110916	204.0
227.108505	525.268311
227.143951	244.0
233.131882	180.0
233.143707	118.0
233.154526	118849.0
233.17421	453.0
233.558365	127.0
233.578171	233.770004
233.841675	117.0
234.144424	147.0
237.124344	140.358978
241.114838	122.819588
245.152527	568.108521
251.144287	121.0
255.139252	3680.45459
269.144592	228.0
269.155273	3781.848633
283.169434	339.906281
321.187286	138.0
339.167114	116.110809
339.199707	255892.0
339.222565	9732.0
339.686646	741.485657
339.709167	1347.377686
340.183258	197.440247
377.28894	190.0
377.294525	140.0
377.297852	195.565216
461.270233	447.702118
477.281769	184.0
478.295563	430.794952
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433331
PEPMASS=375.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(C)c(OCCCC(C)(C)C(=O)Oc2coc(CO)cc2=O)c1
INCHI=InChI=1S/C21H26O6/c1-14-6-7-15(2)18(10-14)25-9-5-8-21(3,4)20(24)27-19-13-26-16(12-22)11-17(19)23/h6-7,10-11,13,22H,5,8-9,12H2,1-4H3
INCHIAUX=MVDNPYWRNIMKOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433331
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433331
SCANS=7058
21.493921	24.0
25.085859	25.0
29.750078	28.0
33.110443	23.0
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113.681351	21.0
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135.080292	54.0
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347.168823	24.0
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382.017609	22.0
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546.742981	23.0
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633.162964	26.0
680.282532	21.0
684.501892	21.0
696.115723	27.0
771.314636	23.0
790.06311	26.0
816.321167	33.0
845.947144	24.0
853.646606	21.0
866.226562	22.0
884.145508	21.0
899.651306	26.0
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994.759583	26.0
997.964233	27.0
1072.477295	22.0
1087.902832	28.0
1133.016479	21.0
1147.462402	23.0
1156.779175	29.0
1238.245972	26.0
1252.975464	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433332
PEPMASS=341.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=gemfibrozile_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)cc1
INCHI=InChI=1S/C22H28O3/c1-16-8-11-19(12-9-16)25-21(23)22(4,5)13-6-14-24-20-15-17(2)7-10-18(20)3/h7-12,15H,6,13-14H2,1-5H3
INCHIAUX=XRQKZZXOKIDGFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433332
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433332
SCANS=7059
21.398876	21.0
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40.158218	23.0
54.296692	25.0
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256.130676	84.0
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310.152954	71.0
315.386108	31.0
323.18634	93.930229
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340.205292	56.0
341.177795	51.0
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342.264832	81.0
391.164215	27.0
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513.64856	23.0
517.44574	21.0
542.65564	29.0
558.373962	35.0
709.460938	23.0
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755.343262	29.0
866.11615	21.0
882.819824	25.0
882.981079	24.0
893.594238	22.0
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1033.758911	26.0
1044.34314	28.0
1072.189575	23.0
1078.874634	25.0
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1147.228271	22.0
1217.664062	25.0
1255.774414	25.0
1265.344604	25.0
1283.24353	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433334
PEPMASS=419.354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_1-octadecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCOC(=O)Cc1ccc(OC)cc1
INCHI=InChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30-27(28)24-25-19-21-26(29-2)22-20-25/h19-22H,3-18,23-24H2,1-2H3
INCHIAUX=KLKNXKFHZJHSOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433334
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433334
SCANS=7062
57.069206	74.185196
71.084122	97.72879
77.036743	72.76722
78.043098	49.5737
85.099556	37.374851
91.052765	169.591751
121.050995	69.683678
121.054222	44.669239
121.063637	22026.238281
121.087479	126.747673
122.063423	70.374458
149.01976	95.507195
152.045212	159.613968
167.068863	2344.410645
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433338
PEPMASS=271.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)Cc1ccc(OC)cc1
INCHI=InChI=1S/C17H18O3/c1-3-14-6-4-5-7-16(14)20-17(18)12-13-8-10-15(19-2)11-9-13/h4-11H,3,12H2,1-2H3
INCHIAUX=UZRDLBHOIMJZBY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433338
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433338
SCANS=7067
77.037407	638.636658
78.050201	72.432991
91.052444	786.441711
121.063644	9917.573242
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433339
PEPMASS=315.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)Cc2ccc(OC)cc2)cc1
INCHI=InChI=1S/C18H18O5/c1-21-15-7-3-14(4-8-15)12-18(20)23-16-9-5-13(6-10-16)11-17(19)22-2/h3-10H,11-12H2,1-2H3
INCHIAUX=KKQCSIKMLQUNJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433339
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433339
SCANS=7068
78.044838	67.609169
91.053444	122.999123
107.047974	1293.577271
121.06321	2932.630127
167.082443	111.890266
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433341
PEPMASS=223.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OC(C)(C)C)cc1
INCHI=InChI=1S/C13H18O3/c1-13(2,3)16-12(14)9-10-5-7-11(15-4)8-6-10/h5-8H,9H2,1-4H3
INCHIAUX=MHFNYHQNPQVUBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433341
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433341
SCANS=7071
51.0154	36.858231
51.021042	218.925568
51.023827	31.609428
53.038563	78.381721
58.063549	186.040176
60.07935	60.343304
65.036842	230.182465
65.041283	28.935137
77.037033	6682.235352
77.044434	48.453156
77.714798	10.256715
78.044281	124.111984
79.052658	1473.261597
81.068451	153.485413
83.048737	54.12925
84.958839	51.726425
90.045113	88.691101
91.052765	4290.393555
91.06031	67.88961
92.060402	189.552856
93.068466	5683.178223
93.076691	35.529995
97.062996	79.510414
102.044785	94.936783
103.052719	720.413879
105.032021	2356.373291
106.033577	57.81498
107.048218	68.938614
107.082878	39.604481
115.053986	30.803513
116.931198	33.511925
119.038345	52.557995
119.047691	882.178955
119.05275	54.694836
120.055733	296.957397
121.025162	40.144051
121.063446	1803.233032
121.073776	43.49136
121.102104	33.990181
135.044083	76.908958
139.073257	66.59761
145.063324	30.661283
149.021286	32.852177
149.057907	370.172241
165.053146	1803.540894
165.066772	49.017086
178.073029	56.804134
224.128128	476.153015
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433342
PEPMASS=238.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCC(C)(C)N)cc1
INCHI=InChI=1S/C13H19NO3/c1-13(2,14)9-17-12(15)8-10-4-6-11(16-3)7-5-10/h4-7H,8-9,14H2,1-3H3
INCHIAUX=GVYPOLOJPZSWNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433342
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433342
SCANS=7072
51.021339	737.038879
53.037197	494.115845
55.015572	229.683716
55.052662	5829.031738
56.04911	286.699951
57.056023	1466.000854
65.036179	423.845886
72.079422	24465.949219
72.084435	107.074516
73.064079	233.520477
77.025833	26.413919
77.037178	20592.962891
79.017647	70.415154
79.051994	721.391357
90.089432	1601.27002
91.052773	18756.060547
93.068634	1759.370239
103.05233	1611.079346
105.043724	186.477371
105.06884	1671.043091
106.039566	4041.029541
106.051132	88.308907
107.048416	3082.325684
109.063293	191.373581
115.052208	383.923584
117.068146	343.249115
121.049759	744.09082
121.063759	274751.125
121.077065	2635.320312
121.305817	56.620266
122.097778	42.278404
123.078659	278.991882
129.063583	104.82415
132.053024	73.584846
133.064575	874.746033
143.08606	667.17627
144.094772	299.339386
145.064774	660.261108
145.098068	153.443192
146.071716	612.967224
147.079498	659.154846
148.076263	115.964584
149.059006	1964.021729
159.078583	183.545746
160.086456	993.965454
166.085938	852.153748
175.110916	8954.893555
177.06488	670.485718
179.069214	8202.475586
193.085663	1025.515381
221.115372	262.120026
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433345
PEPMASS=295.189
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_1,8-Octanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCCCCCCCCO)cc1
INCHI=InChI=1S/C17H26O4/c1-20-16-10-8-15(9-11-16)14-17(19)21-13-7-5-3-2-4-6-12-18/h8-11,18H,2-7,12-14H2,1H3
INCHIAUX=OPKOXKUPGPTMPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433345
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433345
SCANS=7076
23.297102	30.0
30.678028	33.0
32.72049	32.0
33.393887	92.0
35.37125	30.0
41.040577	67.0
43.017044	48.0
43.018986	133.0
43.759266	30.0
49.293858	44.0
53.420406	33.0
57.069118	294.0
60.77697	32.0
73.026527	356.485474
73.03141	71.0
77.03698	86.0
81.033081	50.0
81.065948	99.0
83.04689	401.935181
85.025085	425.690247
85.027336	1132.831177
86.158371	44.0
93.067039	79.0
93.069893	57.0
95.085823	175.0
101.021332	1306.20813
102.993156	30.0
105.066223	64.0
105.070267	83.0
107.084381	131.0
109.062988	79.0
109.066086	98.0
109.09906	121.0
111.07843	114.0
119.086296	117.0
121.059753	111.0
121.1007	294.0
123.042175	85.0
123.075363	79.0
123.079735	59.0
123.11586	61.0
124.087753	90.0
131.080414	129.0
133.099854	1105.254028
135.078644	235.0
135.117859	68.0
136.047302	48.0
136.876007	102.0
137.057419	388.638794
137.096207	232.0
137.934265	37.0
139.073395	77.0
139.111328	1170.466919
139.194427	39.0
145.062576	62.0
145.078033	43.0
147.11734	104.0
151.109436	132.0
157.098007	72.0
160.088043	390.3302
162.852051	32.0
163.072479	53.0
165.052841	571.851868
165.089584	52.0
165.09465	50.0
165.124695	220.0
167.10379	77.0
171.135269	59.0
175.072464	65.0
175.101196	46.0
175.109879	1142.060791
175.135132	56.0
175.148193	79.0
178.874939	128.0
179.103867	140.0
179.1548	31.0
182.052002	81.0
188.082108	92.688889
190.127258	88.0
191.105331	81.0
192.501846	34.0
193.120132	1032.276367
197.115128	50.0
203.107941	170.0
206.01387	28.0
221.116623	1502.378784
222.115631	62.0
239.117569	43.0
239.12825	252.0
252.541077	31.0
268.200653	62.0
279.624268	32.0
295.180603	61.0
324.005554	30.0
425.617981	30.0
427.919312	33.0
431.892303	29.0
496.844299	28.0
560.824524	29.0
642.18396	33.0
699.565369	31.0
801.149658	31.0
801.236267	33.0
865.992737	33.0
891.869873	28.0
951.982971	29.0
962.587463	31.0
1010.49408	31.0
1214.873413	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433346
PEPMASS=225.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCCCO)cc1
INCHI=InChI=1S/C12H16O4/c1-15-11-5-3-10(4-6-11)9-12(14)16-8-2-7-13/h3-6,13H,2,7-9H2,1H3
INCHIAUX=SWQHQOIMLJFLHG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433346
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433346
SCANS=7077
58.063557	201.596115
60.079491	107.207603
65.037704	272.301849
77.036942	5109.01123
77.041725	28.160162
78.045029	43.895744
79.052155	1118.584473
81.067612	154.655594
84.956985	180.763733
91.053207	3653.415039
93.068535	4979.279297
103.049667	83.982742
103.053345	614.909973
105.032158	846.459961
105.043198	62.090919
119.046883	666.898682
121.063454	2373.251221
129.101166	53.53574
136.044678	67.47316
149.056244	324.643982
165.053345	1743.296021
224.126328	587.92334
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433348
PEPMASS=343.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCCOCCOCCOCCO)cc1
INCHI=InChI=1S/C17H26O7/c1-20-16-4-2-15(3-5-16)14-17(19)24-13-12-23-11-10-22-9-8-21-7-6-18/h2-5,18H,6-14H2,1H3
INCHIAUX=JJAJYUDEMSMERV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433348
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433348
SCANS=7079
31.463528	12.230293
89.057365	77.073029
105.032227	26.776482
121.062737	133.330612
121.063637	879.514038
193.084793	454.636566
273.155853	22.449316
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433351
PEPMASS=291.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCc2cc(=O)c(O)co2)cc1
INCHI=InChI=1S/C15H14O6/c1-19-11-4-2-10(3-5-11)6-15(18)21-8-12-7-13(16)14(17)9-20-12/h2-5,7,9,17H,6,8H2,1H3
INCHIAUX=PMAOPJFIGPATJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433351
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433351
SCANS=7083
38.01289	70.285065
39.021324	954.828979
39.026943	57.335743
41.037193	1455.451782
43.015842	142.545319
50.013004	113.291641
51.020828	356.965912
52.030151	107.279655
53.000576	128.77153
53.036736	166.25972
54.008774	87.587524
55.015728	179.385239
56.962658	48.727287
57.032291	53.545135
58.003593	84.877899
59.010017	66.984085
59.012432	73.080078
65.037102	251.047638
67.016556	4009.010498
67.022728	67.245186
67.053604	168.23996
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78.04493	4127.088379
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103.05056	104.920395
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159.07901	4087.735352
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161.058975	94.117325
161.095001	338.25412
165.052078	379.706635
166.06131	4569.452637
166.074799	46.915169
167.060791	104.358894
168.054504	48.940742
171.040344	211.479309
171.079086	1022.817444
173.059052	228.314026
175.074188	296.729065
179.068481	79.344086
184.049301	256.55246
185.059067	351.234009
188.080688	117.648209
188.970581	82.873177
189.051498	216.475189
189.09111	265.111664
190.064072	51.815895
193.047867	418.483368
199.073563	1089.059448
201.092148	54.207413
203.068802	256.496887
212.045258	139.205643
213.052155	432.747101
214.915619	51.825001
215.030396	56.836193
217.083374	447.65683
227.06189	56.82864
227.070435	369.980011
230.054016	106.265373
231.063583	75.876999
231.911591	58.741013
232.07048	140.706558
232.907455	103.403198
245.079697	15956.331055
276.061005	56.889168
291.08551	9345.423828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433352
PEPMASS=257.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)OCc2ccccc2)cc1
INCHI=InChI=1S/C16H16O3/c1-18-15-9-7-13(8-10-15)11-16(17)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
INCHIAUX=MCJLGGZHLZDDGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433352
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433352
SCANS=7085
39.021435	135.30101
41.036499	126.0
51.004147	32.104259
51.022118	273.195007
53.037449	168.145126
55.015324	163.242111
63.021687	192.50502
64.029449	273.161407
65.037285	495.472595
68.023926	205.985458
76.02861	62.227573
77.028709	54.938343
77.037064	20819.523438
77.04924	101.587463
78.050987	182.9664
79.016174	128.030823
79.053406	1488.044922
91.021332	90.417046
91.052765	8587.758789
91.072372	77.165916
92.0243	6648.486328
93.068489	597.662476
95.048248	137.262909
103.05294	378.084564
105.041809	144.547623
105.042908	101.497749
105.067513	105.2584
106.039871	1179.403198
107.048042	6223.925781
111.042854	127.002769
120.994141	51.7416
121.049438	199.542801
121.06366	107059.234375
121.077126	127.848633
121.369217	124.997231
121.435066	67.575684
125.057617	191.340836
127.054649	83.907516
131.048279	206.362656
134.035187	97.042603
135.001144	81.980949
135.027267	100.428818
135.042801	47238.109375
135.05304	161.794907
135.059967	69.099754
135.428848	43.602009
136.052704	149.29718
142.04834	48.196743
149.058655	32190.332031
150.084412	77.28923
153.068466	1802.3396
163.052963	161.238663
164.059555	430.291992
165.068451	1731.635742
171.079056	67.613785
177.069046	168.381714
178.076218	388.043549
179.082397	299.66391
180.054382	103.24662
180.093704	172.783463
181.063339	2244.291016
192.054871	114.734329
193.063019	996.452881
195.079926	798.008057
207.078033	153.089706
208.088165	790.604004
209.058228	2458.395264
224.082779	4032.606201
225.077011	143.874954
229.122818	108.189468
239.105423	5472.757812
240.094131	97.637337
257.117981	769.485535
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433353
PEPMASS=331.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2c(OC)cc(C=O)cc2OC)cc1
INCHI=InChI=1S/C18H18O6/c1-21-14-6-4-12(5-7-14)10-17(20)24-18-15(22-2)8-13(11-19)9-16(18)23-3/h4-9,11H,10H2,1-3H3
INCHIAUX=GTLIMLTYVRBPEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433353
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433353
SCANS=7087
21.145988	21.0
29.381466	27.0
39.66481	23.0
46.196884	21.0
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84.078354	89.0
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102.070984	56.0
107.082329	61.0
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113.094475	69.0
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118.063789	66.0
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132.813309	23.0
133.253723	21.0
150.627731	25.0
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154.137878	65.0
160.067551	61.0
163.078751	21.0
165.054077	96.0
169.100662	86.0
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176.039856	80.0
177.553802	23.0
179.105927	65.0
181.081451	81.0
182.368973	21.0
183.709183	26.0
184.109253	109.0
188.690567	22.0
195.117126	121.0
204.705963	20.0
214.09726	31.0
215.863632	21.0
222.727737	33.0
242.214035	73.0
249.003647	24.0
259.212311	37.0
260.220428	93.0
272.229401	35.0
304.841217	21.0
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313.25705	56.0
315.119659	88.0
321.332794	23.0
330.179718	56.0
331.162964	50.0
332.158417	80.0
361.281433	23.0
399.087341	31.0
531.499329	22.0
542.929749	22.0
580.798645	39.0
641.041626	29.0
679.311951	32.0
701.71759	21.0
816.196533	22.0
892.087891	27.0
941.140381	35.0
941.158569	36.0
975.496399	24.0
1012.5625	22.0
1041.740356	30.0
1082.234009	23.0
1123.58667	21.0
1232.336182	22.0
1261.742798	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433356
PEPMASS=301.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2cc(O)ccc2C(C)=O)cc1
INCHI=InChI=1S/C17H16O5/c1-11(18)15-8-5-13(19)10-16(15)22-17(20)9-12-3-6-14(21-2)7-4-12/h3-8,10,19H,9H2,1-2H3
INCHIAUX=RAOPIAJOUJIUGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433356
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433356
SCANS=7091
20.672688	25.0
20.840368	21.0
24.418547	21.0
30.808784	22.0
51.020519	86.0
55.015823	79.0
56.740211	25.0
57.556976	27.0
57.588421	26.0
60.66087	29.0
65.037529	83.0
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70.101738	21.0
76.6063	33.0
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89.036766	474.0
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89.12426	21.0
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91.049583	220.0
91.053543	279.0
91.058144	49.0
92.187691	46.0
93.001366	65.0
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100.64257	92.0
105.032326	435.347534
106.040375	79.0
110.292625	38.0
112.629074	31.0
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119.046791	64.0
120.95121	62.0
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121.0644	456.960693
123.850449	22.0
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133.022614	69.0
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137.095413	84.0
145.027084	117.0
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149.05777	278.477264
149.06366	80.0
151.106445	63.0
162.986801	23.0
163.862152	22.0
164.045349	300.0
167.926163	23.0
177.066376	90.0
192.040771	150.0
204.943939	302.0
205.17775	31.0
207.053223	37.0
207.064377	10667.803711
207.075928	88.0
207.169647	57.0
208.073242	204.210526
208.0952	41.0
208.627853	25.0
214.633209	27.0
222.95015	91.0
239.097717	65.0
241.081894	250.226608
241.088348	245.773392
241.157196	76.0
244.115723	88.0
249.617462	21.0
253.162354	54.0
257.103882	47.0
257.466278	21.0
283.096466	33.0
283.206024	107.0
283.249207	50.0
284.123352	54.0
287.653412	28.0
297.975739	26.0
300.445343	27.0
301.196594	48.0
302.137421	73.0
302.15802	68.0
341.76297	30.0
420.529999	24.0
489.83551	26.0
524.956726	26.0
631.689636	22.0
683.515808	23.0
721.480713	21.0
800.440308	24.0
837.15271	34.0
858.854736	24.0
910.685608	21.0
913.206848	21.0
992.293091	21.0
1067.424683	25.0
1183.817017	23.0
1209.478271	21.0
1213.404785	31.0
1263.068481	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433359
PEPMASS=301.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2cc(OC)ccc2C=O)cc1
INCHI=InChI=1S/C17H16O5/c1-20-14-6-3-12(4-7-14)9-17(19)22-16-10-15(21-2)8-5-13(16)11-18/h3-8,10-11H,9H2,1-2H3
INCHIAUX=BPOHRIJAOWAPDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433359
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433359
SCANS=7095
77.036835	278.120575
79.052841	69.171104
91.051346	149.537003
107.048203	1495.390259
121.063332	4376.147461
153.05368	68.883957
165.067719	127.941544
167.079453	128.204758
167.0849	354.53772
182.068375	49.589699
241.085358	1423.740845
269.080872	62.645943
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433362
PEPMASS=377.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2ccc(C(C)(C)c3ccc(O)cc3)cc2)cc1
INCHI=InChI=1S/C24H24O4/c1-24(2,18-6-10-20(25)11-7-18)19-8-14-22(15-9-19)28-23(26)16-17-4-12-21(27-3)13-5-17/h4-15,25H,16H2,1-3H3
INCHIAUX=NEBMOJPHNDVDNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433362
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433362
SCANS=7099
77.036499	66.147369
91.05397	131.351486
95.047043	153.027924
107.048302	1451.736938
121.063362	4091.605225
135.079132	7276.447266
136.079025	79.412354
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433363
PEPMASS=301.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2ccc(C(C)=O)c(O)c2)cc1
INCHI=InChI=1S/C17H16O5/c1-11(18)15-8-7-14(10-16(15)19)22-17(20)9-12-3-5-13(21-2)6-4-12/h3-8,10,19H,9H2,1-2H3
INCHIAUX=CFDOJTZYAXDZMT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433363
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433363
SCANS=7100
51.024044	98.0
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65.035934	73.0
77.037094	1425.065063
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89.038162	953.313599
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183.01445	98.0
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192.076324	84.0
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193.048309	26540.439453
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199.077347	65.0
201.074463	77.0
204.941711	305.0
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210.028259	72.0
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227.107681	81.0
241.083649	98.0
241.094376	36.0
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253.071304	58.0
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255.089111	49.0
255.102036	154.444443
255.153732	87.0
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273.052155	44.0
283.202728	90.0
301.104156	65.0
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301.160645	58.0
618.456604	36.0
781.874084	37.0
818.493103	39.0
1118.910278	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433365
PEPMASS=419.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)cc1
INCHI=InChI=1S/C27H30O4/c1-27-14-13-22-21-10-8-20(31-26(29)15-17-3-6-19(30-2)7-4-17)16-18(21)5-9-23(22)24(27)11-12-25(27)28/h3-4,6-8,10,16,22-24H,5,9,11-15H2,1-2H3/t22-,23-,24+,27+/m1/s1
INCHIAUX=FDHSURZQAMYROG-INADMSBESA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433365
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433365
SCANS=7103
21.989122	21.0
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704.616943	21.0
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925.165894	27.0
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1096.965942	35.0
1122.409302	22.0
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1198.734497	22.0
1238.667847	22.0
1241.048462	27.0
1258.029297	23.0
1279.595215	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433367
PEPMASS=271.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-methoxyphenylacetic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(CC(=O)Oc2cccc(C=O)c2)cc1
INCHI=InChI=1S/C16H14O4/c1-19-14-7-5-12(6-8-14)10-16(18)20-15-4-2-3-13(9-15)11-17/h2-9,11H,10H2,1H3
INCHIAUX=LWCPAROXEFTCCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433367
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433367
SCANS=7106
39.021763	93.846146
51.022675	80.512817
53.038517	95.358971
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65.036507	320.646698
77.036987	2354.203613
79.053101	64.666626
92.024452	1348.144653
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105.032356	70.025642
107.047859	831.93042
120.019974	307.672363
121.065224	141.256302
135.042999	4467.661621
148.01387	88.846169
152.059448	79.051285
163.037888	19281.410156
169.064133	72.564133
181.061661	115.307686
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197.052765	51.256397
211.031097	76.692314
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227.110672	55.461536
239.069641	349.773956
253.084946	481.256439
271.089905	94.97438
271.101135	159.205139
271.149139	170.70903
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433368
PEPMASS=167.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=NRPFNQUDKRYCNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433368
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433368
SCANS=7109
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433369
PEPMASS=258.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-methyl-3-buten-2-ol [M+H]+
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INCHIAUX=QBEAMRABWHPTOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433369
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433369
SCANS=7110
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190.049973	272435.0625
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191.267029	35.88945
191.316238	31.747389
191.478958	20.406292
207.032822	228.599335
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433370
PEPMASS=324.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=FPOMWWSUDGMFNY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433370
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433370
SCANS=7111
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433371
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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DATACOLLECTOR=victoriadeleray
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INCHIAUX=AOMKLCQZEUFTMI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433371
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433371
SCANS=7113
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433372
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
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INCHIAUX=MSTPAYIHSSQTTD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433372
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433372
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433373
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
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ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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INCHIAUX=BRXHFMFGZDEICQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433373
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433373
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230.083679	368.320251
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236.106644	232.501846
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238.123505	2140.71875
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246.114456	394.733826
252.101639	293.210785
252.140961	409.229126
254.119354	153.114914
254.156128	1088.483032
256.099182	990.682922
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262.162903	164.816971
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266.191132	188.078232
268.169067	433.187469
270.115631	1978.588989
272.130737	298.646942
280.172607	6723.469727
284.1297	637.15625
286.147217	287.690338
292.171814	178.086884
294.184937	325.583618
300.166779	716.086792
306.187134	152.096222
308.168518	335.153534
308.204346	190.884628
312.164429	181.123917
314.179352	3705.377686
326.179138	15827.34375
348.237671	1733.862915
394.241821	3537.80835
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433374
PEPMASS=260.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C15H17NO3/c1-9(2)10(3)19-15(18)12-8-14(17)16-13-7-5-4-6-11(12)13/h4-10H,1-3H3,(H,16,17)
INCHIAUX=YONXOFWEMHQNQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433374
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433374
SCANS=7119
43.054363	182.956726
51.023216	91.264725
63.023369	277.973999
74.01564	203.330429
75.023201	928.782654
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101.038315	5519.929199
102.033585	889.880676
104.025658	119.979233
106.028069	91.868507
116.048317	29272.943359
116.063896	157.596893
117.032417	126.655701
117.05571	389.458191
118.063957	697.824585
120.04258	867.819946
120.048157	67.39447
126.03495	181.522476
127.040497	103.887535
128.010956	51.444637
128.048111	37427.050781
128.060257	126.989616
129.030533	168.015732
129.043045	1029.650757
130.026871	5297.29541
144.042786	8398.904297
146.0578	606.554993
154.027863	672.932678
162.053436	1789.851807
172.038391	42641.882812
172.139984	29.697233
189.946747	42.970596
190.003738	224.104385
190.025192	83.837364
190.035248	949.154968
190.050125	200945.140625
190.066956	5290.458008
190.246033	37.636681
190.385727	35.929066
190.414597	613.633118
190.431473	826.596985
191.285614	62.655704
192.159714	28.878893
260.131653	2523.912598
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433375
PEPMASS=262.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C14H15NO4/c1-8(16)9(2)19-14(18)11-7-13(17)15-12-6-4-3-5-10(11)12/h3-9,16H,1-2H3,(H,15,17)
INCHIAUX=TWPCXZXNLITVDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433375
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433375
SCANS=7120
51.022999	92.638077
74.01432	69.205139
75.021942	720.254456
77.038757	1548.870361
89.038971	2711.734619
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117.030533	153.655457
117.048744	100.612389
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120.04454	342.118347
127.038826	149.18248
128.048157	15390.036133
128.057022	63.683792
129.042572	201.2379
130.027328	2152.45752
130.038345	311.299194
132.041199	86.099739
144.042618	4397.241699
146.058121	300.602295
162.053772	746.087585
172.038391	16899.146484
172.054886	81.794861
190.04985	82764.671875
262.110107	317.627136
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433376
PEPMASS=262.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_1,2-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(CO)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C14H15NO4/c1-2-9(8-16)19-14(18)11-7-13(17)15-12-6-4-3-5-10(11)12/h3-7,9,16H,2,8H2,1H3,(H,15,17)
INCHIAUX=SVUBYXAIBUPKED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433376
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433376
SCANS=7122
44.998032	104.388412
51.022961	528.093079
55.054184	455.753387
63.02227	311.447662
65.037971	220.384033
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73.06485	366.518494
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88.014725	82.632553
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100.016434	141.128235
101.002396	72.320595
101.038292	12617.370117
102.033325	2326.082275
102.043282	241.964783
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116.021461	47.717632
116.02684	33.064117
116.048347	73238.140625
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116.136528	50.824905
117.029388	118.893463
117.032845	324.764984
117.044151	150.615295
118.064484	2253.799316
118.069801	83.487053
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119.048294	131.483353
120.043434	1958.31604
126.031532	198.166458
126.036697	142.06041
127.039253	583.551453
127.89817	44.982738
128.034302	93.281136
128.048019	90366.546875
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128.290894	43.679409
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129.043259	2173.125977
129.064224	59.572136
129.207291	30.431566
130.027313	12675.130859
130.03949	651.104675
130.964767	26.31196
132.042648	426.181885
133.046753	52.367447
144.043121	23798.490234
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154.028137	1150.008911
154.039047	76.914917
162.053818	4694.253906
171.569077	78.384712
171.978943	74.909988
172.020004	55.67728
172.038666	115280.210938
172.855331	36.880394
189.646317	134.701599
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189.876434	135.185883
189.899673	61.081379
189.911591	74.677185
189.928131	43.37608
189.969345	145.659042
189.986099	70.376076
189.994049	84.8508
190.003128	110.069046
190.011475	161.235504
190.02124	207.556107
190.03418	1292.624878
190.039703	2212.553223
190.049866	812079.5
190.067032	37029.097656
190.229614	31.743526
190.275299	242.85202
190.357254	137.646118
190.369843	656.56842
190.403534	274.612823
190.414169	2355.234131
190.43219	656.161926
190.664932	29.880394
190.734421	42.07275
190.781265	32.0
190.956696	30.632551
191.034973	85.020966
191.519287	37.760788
191.670456	47.37608
262.110107	8392.704102
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433377
PEPMASS=274.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)c1cc(O)nc2ccccc12)C(C)C
INCHI=InChI=1S/C16H19NO3/c1-4-14(10(2)3)20-16(19)12-9-15(18)17-13-8-6-5-7-11(12)13/h5-10,14H,4H2,1-3H3,(H,17,18)
INCHIAUX=NBYATYMEOGVEHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433377
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433377
SCANS=7123
50.014553	89.0
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162.054428	4470.740234
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190.039337	1859.412354
190.050278	595905.875
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190.356613	91.0
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190.414474	1675.0
190.426224	1635.81543
191.044189	165.475403
191.093475	82.0
274.149323	534.073181
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433378
PEPMASS=328.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_(Z)-4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\CCCOC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C20H25NO3/c1-2-3-4-5-6-7-8-11-14-24-20(23)17-15-19(22)21-18-13-10-9-12-16(17)18/h6-7,9-10,12-13,15H,2-5,8,11,14H2,1H3,(H,21,22)/b7-6-
INCHIAUX=NQWONSUWJHGYMQ-SREVYHEPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433378
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433378
SCANS=7124
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328.256622	32.412899
329.199951	578.01123
329.208038	169.766342
329.256744	39.233421
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433379
PEPMASS=326.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1cc(O)nc2ccccc12
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INCHIAUX=MYBXBLBBZZSFQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433379
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433379
SCANS=7125
39.023369	86.889877
53.038761	110.842461
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65.037842	557.525391
67.054291	4944.639648
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89.038895	2811.601318
91.054901	394.579956
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100.01947	55.889877
101.038528	2247.570801
102.032913	530.418213
108.091087	68.444939
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116.048363	26599.310547
116.145554	34.679504
117.032509	94.291855
118.063972	942.696655
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128.033646	71.583702
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128.775589	40.818272
129.043289	1041.873657
130.027252	4158.584473
130.039734	123.028641
132.043564	185.718018
137.131226	179.971359
144.043106	9967.94043
144.055084	52.406425
146.05899	628.558594
154.027237	302.008545
162.053268	2221.099365
162.06424	74.363457
171.989929	40.01432
172.02005	86.133347
172.038452	58112.769531
173.013702	30.153088
173.061539	28.444939
189.455566	43.387653
189.608292	61.928391
189.7034	30.736792
189.854477	37.26321
189.88147	36.971355
189.906464	91.062706
189.92865	120.354561
189.959076	95.439522
189.965775	51.947166
189.985977	135.885422
190.011185	138.243469
190.020828	145.383194
190.034561	643.31427
190.041489	456.363129
190.050018	311132.84375
190.066986	9083.744141
190.179169	37.291851
190.246246	52.50716
190.258682	28.736792
190.273438	34.042965
190.358414	66.205925
190.368942	41.248886
190.403351	37.459259
190.414658	976.643982
190.430832	1169.671631
190.618927	32.73679
191.036758	61.17186
191.220352	24.569382
191.399323	32.401974
191.610962	26.722469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433380
PEPMASS=302.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_dl-2-octanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H23NO3/c1-3-4-5-6-9-13(2)22-18(21)15-12-17(20)19-16-11-8-7-10-14(15)16/h7-8,10-13H,3-6,9H2,1-2H3,(H,19,20)
INCHIAUX=XABRKUGQZHHTDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433380
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433380
SCANS=7127
44.999023	86.629364
51.024208	186.422607
64.017319	112.350906
75.023041	1290.844238
76.018242	91.30349
77.038551	2498.707031
78.045731	62.393021
89.038727	7865.786133
90.036743	187.875565
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100.016464	69.69651
101.038208	5616.560547
102.035049	1286.518677
104.023651	343.583862
116.035606	41.94537
116.048317	55798.285156
116.061958	128.16655
117.032478	455.785736
118.065086	1367.815796
119.046173	144.751755
119.066017	73.179062
120.04277	1453.768555
127.043762	76.853188
128.03656	32.910469
128.048004	70465.382812
128.061295	154.962448
129.03273	137.256073
129.043213	1008.862732
130.011612	56.507584
130.027374	8916.706055
130.039871	566.984497
132.042969	830.32135
144.042862	19533.154297
144.053467	143.671692
145.039734	173.873764
146.058273	1372.12085
154.026917	503.480652
154.037964	186.970047
162.053635	3681.868164
171.980759	29.932852
172.038498	105362.9375
172.054367	204.576645
172.860031	33.0
173.626251	31.606979
189.590591	83.077011
189.680298	82.188927
189.86264	40.213959
189.891739	85.323219
189.902634	59.313354
189.931046	101.482552
189.941635	163.713593
189.953094	42.910469
189.999786	68.62989
190.009338	259.979309
190.021545	98.42527
190.034882	1023.101562
190.039459	1347.323608
190.049561	684898.5625
190.066971	26574.679688
190.1754	57.920334
190.182846	245.720795
190.246414	55.66161
190.25853	58.402885
190.276489	146.331863
190.300949	70.57473
190.342224	28.325872
190.357559	178.656311
190.386063	173.186279
190.404419	99.41275
190.414169	1941.249268
190.426666	2073.217529
190.541473	52.686829
190.820999	30.925386
191.016113	70.179062
191.210693	39.130703
191.3591	54.833458
191.393234	40.664261
208.059692	70.156677
302.178772	1492.895874
303.180573	453.001617
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433381
PEPMASS=316.195
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C19H25NO3/c1-3-4-5-6-7-10-14(2)23-19(22)16-13-18(21)20-17-12-9-8-11-15(16)17/h8-9,11-14H,3-7,10H2,1-2H3,(H,20,21)
INCHIAUX=GOHMWKLESGURBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433381
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433381
SCANS=7128
75.023064	238.647598
77.03611	203.101547
77.039215	745.093262
78.042831	96.57489
89.038696	2216.25415
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101.038773	1675.938232
101.045425	92.144936
102.032791	340.862732
103.038788	58.579739
104.025558	118.932617
116.039551	49.980614
116.048454	21710.099609
116.061417	59.840527
117.029922	101.072701
118.063454	882.786133
120.043732	950.493774
128.034973	38.695591
128.048187	28456.240234
128.061508	178.526886
129.043076	453.526886
130.02739	3131.531006
131.02829	133.328415
144.042938	6723.916504
146.059509	601.791504
154.02536	238.080841
162.054199	1715.369995
162.070724	94.744057
172.038406	45217.410156
189.884583	38.125546
189.898376	37.555504
189.957062	81.618515
189.966949	92.343185
189.974716	82.19825
190.000977	80.019386
190.035156	1054.407104
190.050034	260871.921875
190.067078	7501.02002
190.277924	70.183708
190.404526	32.864758
190.414627	767.460938
190.431137	953.739807
190.966461	26.990307
191.041092	150.628204
191.2108	51.164322
191.463882	34.690742
316.195618	515.538452
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433382
PEPMASS=330.211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C20H27NO3/c1-3-4-5-6-7-8-11-15(2)24-20(23)17-14-19(22)21-18-13-10-9-12-16(17)18/h9-10,12-15H,3-8,11H2,1-2H3,(H,21,22)
INCHIAUX=YBCVVJIVZAJAQC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433382
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433382
SCANS=7129
62.015587	98.0
74.013474	75.0
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81.695808	77.0
84.398567	30.0
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101.037788	1013.772827
102.033089	285.0
103.042938	54.0
104.024734	89.0
115.396683	58.0
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116.048164	8679.394531
116.058983	54.0
116.06324	95.0
116.645386	29.0
117.032509	235.0
117.055992	95.0
117.059196	89.0
118.062576	450.0
120.04097	344.193542
121.04435	106.0
124.119331	53.0
125.903114	77.0
128.029861	68.0
128.048248	12879.237305
128.054428	77.0
129.035477	65.0
129.042908	298.0
130.020264	117.0
130.027603	2129.726562
130.038712	193.0
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144.042511	3685.375244
144.052505	76.0
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189.7034	62.0
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189.889633	99.0
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190.020187	77.0
190.036758	191.91304
190.049805	112643.0
190.056915	78.0
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190.4151	81.0
190.428909	177.038467
190.571442	31.0
190.608215	29.0
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191.015747	32.0
191.143951	30.0
191.385483	31.0
191.453735	29.0
191.580734	32.0
191.869003	37.0
192.266937	29.0
205.188568	37.0
205.690628	33.0
215.127701	60.0
224.980606	32.0
228.248337	37.0
273.172516	47.0
330.208038	667.0
330.218658	45.0
557.44696	32.0
586.721252	30.0
997.790771	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433383
PEPMASS=498.402
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_behenyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C32H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-36-32(35)29-27-31(34)33-30-25-22-21-24-28(29)30/h21-22,24-25,27H,2-20,23,26H2,1H3,(H,33,34)
INCHIAUX=APGSJWXMVKTARS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433383
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433383
SCANS=7131
89.059746	106.477921
133.080505	47.138638
133.086334	282.788269
177.108978	159.104294
221.136948	71.897377
283.177032	129.482086
283.184235	51.301277
327.204102	396.660126
414.204285	28.618959
498.287354	32.178276
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433384
PEPMASS=442.334
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_1-octadecanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-32-28(31)25-23-27(30)29-26-21-18-17-20-24(25)26/h17-18,20-21,23H,2-16,19,22H2,1H3,(H,29,30)
INCHIAUX=WBAMYFVNGFWSIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433384
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433384
SCANS=7132
75.022163	171.144669
77.039505	253.677597
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116.048462	5458.313477
118.064331	405.904999
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127.039627	75.165611
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129.032104	55.356571
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130.027344	877.444153
130.037964	90.873856
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144.055634	29.472025
146.057999	226.878403
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172.038589	37306.882812
172.054565	46.356918
174.056793	120.693687
189.681931	54.638554
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189.807587	35.548264
189.837051	20.709459
189.847626	51.714855
189.883194	29.100702
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189.933884	60.624416
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189.988297	52.397869
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191.355133	39.784584
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204.065918	120.468246
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441.966095	44.030643
442.044647	100.054543
442.078827	40.848011
442.08963	91.264511
442.127747	25.167437
442.184875	27.235361
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442.280609	38.573853
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442.334991	379376.8125
442.360291	5066.171387
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442.554321	35.901073
442.645691	99.278755
442.763947	34.735863
442.89093	1021.937012
442.913055	1287.810547
443.273438	41.971424
443.291504	56.993668
443.633087	35.321621
443.659576	57.308632
443.767334	60.805656
443.807709	72.010353
443.937866	20.745152
444.540924	23.086456
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433385
PEPMASS=488.338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C29H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-34-23-24(22-31)35-29(33)26-21-28(32)30-27-19-16-15-18-25(26)27/h15-16,18-19,21,24,31H,2-14,17,20,22-23H2,1H3,(H,30,32)/t24-/m0/s1
INCHIAUX=QAPJTEMPBJKVKF-DEOSSOPVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433385
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433385
SCANS=7133
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71.085609	501.457733
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116.048424	5935.149902
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127.147263	146.741867
128.047882	2014.583252
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144.033615	65.713135
144.042847	9828.134766
144.057236	47.550232
146.059387	90.764465
155.176971	66.976654
162.054214	289.899811
163.058273	26.716366
169.194946	167.017899
171.984192	46.048096
172.02121	30.840006
172.038483	32222.228516
172.0522	108.478355
173.059601	69.881744
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190.029282	145.765564
190.033386	174.096283
190.049622	118030.375
190.066254	92.82077
190.14621	19.687777
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190.897232	23.953732
190.93515	16.076097
191.280014	29.857075
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202.050369	33.732124
246.078064	16089.612305
246.098511	34.221325
246.106094	25.541178
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264.089478	49044.628906
264.110413	78.580223
281.291412	25.732767
391.346069	32.763783
414.30014	29.110634
414.30722	33.619236
470.328888	603.35907
485.821075	22.533157
487.368683	60.0821
488.10083	24.388376
488.242676	169.295105
488.312103	194.683853
488.338806	86780.210938
488.536804	26.289457
488.668335	35.82021
488.92572	15.092499
488.951294	165.835129
489.324249	54.153465
489.894623	17.922018
490.183746	24.140007
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433386
PEPMASS=358.241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C22H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16-26-22(25)19-17-21(24)23-20-15-12-11-14-18(19)20/h11-12,14-15,17H,2-10,13,16H2,1H3,(H,23,24)
INCHIAUX=ASGXZLYHBTTZTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433386
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433386
SCANS=7135
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117.032509	75.238281
117.055168	495.049042
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128.030991	46.368656
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129.029755	246.116684
129.041885	469.004608
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154.027863	660.725952
162.053925	3662.035645
163.053452	80.848633
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189.85759	68.885254
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189.915604	176.123535
189.941376	102.869736
189.968964	195.903107
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190.006516	291.450287
190.018356	413.047485
190.033325	1538.680664
190.049835	1058597.25
190.066925	52014.945312
190.257462	217.593246
190.275772	481.591766
190.339569	27.436523
190.357346	362.466003
190.384293	439.452606
190.414413	3102.417969
190.431915	1157.094604
190.6129	32.944336
190.635254	33.337402
190.678284	48.213871
190.702286	77.241699
190.835083	60.987793
190.859558	71.532227
190.954971	48.0
191.001587	79.460938
191.015152	46.773926
191.024307	43.650394
191.041946	105.969025
191.071564	96.452148
191.251068	46.393066
191.334213	26.972168
191.352509	27.099121
192.041245	43.365234
192.057068	56.012207
192.180542	24.126953
358.015747	49.535645
358.242371	48964.835938
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433387
PEPMASS=288.163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C17H21NO3/c1-2-3-4-5-8-11-21-17(20)14-12-16(19)18-15-10-7-6-9-13(14)15/h6-7,9-10,12H,2-5,8,11H2,1H3,(H,18,19)
INCHIAUX=FXYDTHKSPFMJJB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433387
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433387
SCANS=7137
41.038826	234.829514
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51.023624	633.667236
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53.038837	117.083351
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102.033302	4637.679199
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116.061592	2980.252686
116.333382	531.601685
116.346893	608.326416
117.031357	858.644348
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172.386093	602.099915
172.401566	1110.976807
189.406723	123.201035
189.485794	117.460136
189.686264	189.654022
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189.942398	127.079987
189.966492	118.178612
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189.994492	234.863083
190.005142	188.807831
190.01088	125.339478
190.016205	258.725708
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190.038635	3050.148438
190.049759	1489155.25
190.067184	87948.78125
190.087708	816.945923
190.111877	1936.296875
190.16156	609.666199
190.18219	1521.615967
190.255646	558.785339
190.275711	876.58667
190.357529	565.205627
190.370514	1433.373901
190.385086	793.088623
190.404068	608.96936
190.414337	4479.759766
190.424881	6942.782715
190.431244	923.363037
190.838348	110.22139
204.064331	307.465393
288.142426	188.738419
288.16333	79345.101562
288.184235	903.340942
289.154144	160.690262
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433388
PEPMASS=260.131
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_(S)-(-)-2-methyl-1-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC[C@H](C)COC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C15H17NO3/c1-3-10(2)9-19-15(18)12-8-14(17)16-13-7-5-4-6-11(12)13/h4-8,10H,3,9H2,1-2H3,(H,16,17)/t10-/m0/s1
INCHIAUX=VBRZVLYIGYMFEE-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433388
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433388
SCANS=7138
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130.03862	380.846222
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144.042953	9397.604492
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154.026749	313.392334
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173.34024	23.243786
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190.035904	442.059357
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190.067184	4619.887695
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191.011658	13.771274
191.307953	22.88052
191.585648	23.678194
259.170502	57.082645
260.130798	8711.001953
261.231323	46.679798
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433389
PEPMASS=294.116
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H15NO3/c1-2-12-7-3-6-10-16(12)22-18(21)14-11-17(20)19-15-9-5-4-8-13(14)15/h3-11H,2H2,1H3,(H,19,20)
INCHIAUX=LORKFTAUZYWLIH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433389
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433389
SCANS=7139
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250.126831	79.891304
252.107071	81.159164
266.120148	5482.055176
276.105042	703.363586
294.072784	77.73214
294.095154	178.183212
294.116455	64812.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433390
PEPMASS=338.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1
INCHI=InChI=1S/C19H15NO5/c1-24-18(22)10-12-6-8-13(9-7-12)25-19(23)15-11-17(21)20-16-5-3-2-4-14(15)16/h2-9,11H,10H2,1H3,(H,20,21)
INCHIAUX=ALSFBNSSOKUCKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433390
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433390
SCANS=7140
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150.048065	72.57473
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162.055038	153.875931
172.028076	103.980896
172.038559	15686.520508
172.055588	69.766579
172.06749	34.722691
173.034698	26.557951
174.05574	93.072777
176.066422	117.832413
177.037552	108.718193
177.041306	88.076973
179.08345	84.824944
186.054443	615.799805
189.068573	127.616554
190.049606	14187.62793
190.063889	152.00148
191.046906	62.611355
191.07103	143.447968
200.031448	50.341293
202.075211	48.637749
204.06601	2922.916748
204.082123	155.777847
205.073151	58.983528
205.084717	47.031612
206.097931	274.557343
214.065887	49.220348
215.073715	293.084473
216.082413	982.768127
217.080048	49.462399
219.069855	66.392113
232.076584	104.234451
233.082977	386.384705
234.09227	1025.795288
244.077423	344.450409
260.063568	71.468742
261.080231	102.390244
262.091797	248.408386
263.095154	50.417522
278.078827	37.18084
278.084259	498.29776
279.090485	87.634781
294.122833	42.869125
320.095062	141.390457
337.636871	28.883598
338.066833	36.450394
338.084656	86.446701
338.106293	46930.089844
338.12793	30.288303
338.593811	28.885912
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433391
PEPMASS=354.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHIAUX=AAIPBQWLVCDDCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433391
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433391
SCANS=7143
63.022285	65.083595
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221.087509	46.604465
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223.062485	72.97995
232.078339	75.842155
236.072464	77.671089
238.087952	124.291435
240.067764	52.390026
247.061844	53.02581
247.069183	30.032244
248.070679	154.525391
250.089661	59.548302
265.077576	38.176353
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280.063324	58.809017
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284.098602	97.899475
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298.110718	332.999084
304.06131	65.750847
308.094513	50.106071
310.073761	155.041931
311.080353	250.893356
326.099396	105.489189
326.106995	709.047058
336.076691	61.794415
339.076721	377.982391
339.082458	236.059814
354.080933	110.739372
354.101532	28969.65625
355.093414	38.300095
355.121582	41.407524
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433392
PEPMASS=442.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
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INCHI=InChI=1S/C28H27NO4/c1-28-13-12-19-18-9-7-17(14-16(18)6-8-20(19)23(28)10-11-25(28)30)33-27(32)22-15-26(31)29-24-5-3-2-4-21(22)24/h2-5,7,9,14-15,19-20,23H,6,8,10-13H2,1H3,(H,29,31)/t19-,20-,23+,28+/m1/s1
INCHIAUX=WYVAWRAXZAXGMG-ZNGQEUCNSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433392
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433392
SCANS=7144
63.022747	67.266197
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442.0914	127.235374
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442.203979	493028.65625
442.22998	5125.904785
442.692505	163.751434
442.759583	1133.065674
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433393
PEPMASS=460.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@H](OC(=O)c3cc(O)nc4ccccc34)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
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INCHIAUX=WWOYJGJCXVUJBL-LCGQJFINSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433393
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433393
SCANS=7145
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225.166183	150.229492
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253.195908	2665.283936
271.207489	948.117493
460.250824	51952.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433394
PEPMASS=392.226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)(C)C)c(OC(=O)c2cc(O)nc3ccccc23)c(C(C)(C)C)c1
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INCHIAUX=NHLHAXYOAXALMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433394
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433394
SCANS=7147
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350.179169	135.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433395
PEPMASS=280.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
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PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)c2cc(O)nc3ccccc23)cc1
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INCHIAUX=USJFNXPNEJJBQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433395
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433395
SCANS=7148
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91.054817	199971.484375
91.065895	1402.924194
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91.307312	429.99353
91.318611	413.633026
91.349983	38.48349
91.985237	60.66349
92.039276	58.330822
93.03373	57.700714
95.059753	62.762821
100.030701	79.401352
103.041939	64.333084
104.049957	42.965878
106.063812	44.553711
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115.054665	463.071472
116.048386	1155.92688
117.055885	7056.455566
117.069283	51.854839
117.078743	36.229435
118.056938	223.679337
120.044922	35.701107
121.027847	173.91626
121.050949	347.106415
127.040512	4878.624023
128.047913	1144.48291
128.055054	37.234913
128.062119	41.286537
130.064407	586.526611
132.043091	291.649811
134.0578	66.771774
140.047852	506.197449
144.04361	1487.320923
144.916687	39.820419
145.035355	41.977043
145.040787	42.150009
145.05101	31425.398438
145.064224	72.846764
145.08194	36.097233
146.043488	67.960915
148.041321	96.757812
149.022308	1038.578125
149.04599	978.740051
158.058823	249.388763
159.029831	205.652176
165.062103	78.168655
165.069473	60.499096
172.038727	1321.718506
174.053772	38.546238
176.063553	72.803932
177.041855	999.403259
178.078278	146.740402
181.088089	49.040279
182.055893	118.820686
189.067764	176.176468
190.049866	809.182678
190.062241	124.872719
191.051605	99.684334
191.084564	351.395416
193.089996	314.330566
194.095261	185.328369
201.069901	302.596741
202.050232	62.338219
202.065552	76.597221
202.078293	466.819824
203.072418	333.917877
203.080139	181.889893
206.096893	158.358673
208.067612	77.019989
208.113007	106.635414
216.078598	357.817657
217.089996	3342.935547
218.097473	3357.39917
220.072723	55.213032
220.078674	50.202778
221.086014	222.336288
233.084976	48.711311
234.090912	251.08519
235.090485	51.612625
235.100113	562.82666
236.109222	1737.901245
262.07843	43.642941
262.08847	1059.931152
279.405548	47.509636
280.075409	56.255371
280.10025	91081.328125
280.120697	778.467651
280.543152	144.761002
280.564362	258.419861
281.123108	64.638687
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433397
PEPMASS=190.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC(O)=NC2=CC=CC=C12)O
INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)
INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433397
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433397
SCANS=7150
37.008026	335.767059
38.015759	174.864258
39.023724	852.677795
41.039413	162.946869
44.99725	1316.558228
50.015743	1819.242798
51.023174	12827.568359
51.995041	94.376015
52.019131	224.336853
52.030369	92.955513
53.002319	179.04216
53.038719	1168.295166
55.018829	215.629349
61.007706	222.017075
62.015072	768.828186
63.022961	9941.836914
64.018181	287.782623
65.038963	4984.595215
68.012993	593.255981
68.997032	1097.057495
73.007263	223.956909
74.015182	5311.736328
75.010513	334.844086
75.014374	177.453232
75.023163	52103.191406
75.033417	126.745468
76.018326	2842.296875
76.03157	344.083435
77.003906	90.250885
77.030022	193.218399
77.03875	76448.90625
77.049675	138.887314
78.03418	3103.522949
79.018303	573.12207
80.013336	158.740906
80.026733	80.540001
81.03315	183.217453
88.018166	570.25116
89.00174	129.095016
89.026741	375.157104
89.032639	211.130386
89.039062	157933.484375
89.050392	1300.25354
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89.300278	360.591217
90.034393	6279.713379
90.046227	3496.542969
90.056496	74.175514
91.054672	8998.18457
92.025711	103.599831
92.049942	3470.313477
94.063789	338.102509
94.067078	130.227631
95.051651	226.655167
98.014503	210.111023
99.010651	292.511688
99.022728	1003.171204
100.017769	1733.652954
100.028458	204.916412
100.031944	473.90918
101.004005	66.563835
101.023735	162.790298
101.02816	108.485077
101.038414	95344.125
102.033455	27507.390625
103.053421	177.926849
104.025085	1297.389648
105.019997	84.373474
105.04528	362.70874
115.042564	82.753128
116.028564	127.60437
116.035316	473.023621
116.040092	219.900269
116.048508	218981.328125
116.061913	2551.788574
116.333481	534.740173
116.347031	564.738037
117.027618	98.403374
117.03315	1045.988159
117.044624	196.366516
117.055603	3314.191895
118.03627	86.588753
118.064011	3776.406738
119.047302	1178.490601
120.043175	5223.487305
120.051208	91.719368
126.032097	4234.76123
127.88295	59.14407
127.952461	102.69606
128.015915	94.888222
128.020569	90.084602
128.023727	61.845158
128.048462	214126.265625
128.06192	3776.583252
128.155502	63.96273
128.216705	68.460358
128.348434	594.814148
128.361755	640.749207
129.032623	557.236206
129.043777	13191.623047
130.027679	26657.324219
130.038559	7280.15625
131.04628	137.832031
132.043015	1512.401855
134.059113	207.650085
143.597015	62.069988
144.043228	43637.402344
146.058777	3773.001465
154.027466	3852.086426
154.037949	541.96228
154.045868	118.446617
155.042862	131.356766
162.054138	10289.022461
171.777603	87.063263
172.024445	821.325256
172.039154	195117.8125
172.054962	6068.148926
172.385193	676.387329
172.402206	838.233154
189.884277	71.50782
189.939865	88.797234
190.03511	713.033691
190.050308	227417.5
190.067383	7970.370117
190.414825	851.993103
190.431778	977.559814
191.037506	84.184502
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433398
PEPMASS=260.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC=CCO)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C14H13NO4/c16-7-3-4-8-19-14(18)11-9-13(17)15-12-6-2-1-5-10(11)12/h1-6,9,16H,7-8H2,(H,15,17)
INCHIAUX=HAOZANROKIDPDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433398
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433398
SCANS=7151
22.172594	34.0
22.978436	29.0
24.779905	48.0
30.510916	28.0
30.854139	30.0
35.77578	29.0
36.703541	45.0
38.532803	27.0
41.03933	64.0
44.012791	72.0
48.173622	27.0
51.135826	29.0
58.731586	71.0
65.039131	67.0
69.991814	61.0
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77.038147	595.0
81.032768	92.0
89.038925	1836.817017
89.044853	54.0
89.082108	30.0
91.052361	75.0
91.055183	88.0
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101.03756	1040.384033
102.032814	113.0
115.862434	50.0
115.982475	29.0
116.048256	7450.91748
117.026115	137.0
117.167046	31.0
118.062637	40.0
118.065849	110.0
118.337234	26.0
120.043434	60.0
122.426872	35.0
127.039322	78.0
127.715248	61.0
128.047394	7475.043945
128.073425	44.0
129.029877	118.0
129.045395	192.89473
129.049316	239.597794
130.026871	1046.427734
130.032654	61.0
130.038269	80.0
133.046051	96.0
133.074509	77.0
141.042114	246.0
144.042938	2910.835449
145.053726	120.0
145.149994	26.0
146.060791	142.0
153.041794	50.0
153.046677	70.0
154.028107	104.0
159.121094	74.0
161.073654	57.0
162.05127	339.0
169.03804	236.0
171.055252	511.0
171.064117	79.0
172.038193	6826.67627
172.053635	117.0
172.06572	69.0
172.63179	27.0
172.673279	34.0
175.758499	28.0
178.450317	29.0
183.559647	73.0
189.065857	3141.579834
189.099136	99.0
189.797195	104.0
190.037872	125.0
190.049896	26290.548828
190.08548	31.0
190.314102	32.0
191.573914	31.0
191.739197	36.0
193.347931	29.0
197.032669	89.0
198.972275	74.0
208.153183	39.0
215.046158	1062.557007
216.933258	41.0
217.100418	58.0
267.641479	31.0
309.984131	51.0
341.364685	27.0
352.630768	36.0
355.889893	33.0
383.595337	32.0
415.967194	35.0
442.421661	32.0
517.197449	33.0
592.816895	26.0
621.064941	35.0
635.900757	29.0
664.092773	36.0
700.986694	27.0
764.707642	31.0
776.765564	43.0
823.52887	32.0
825.517761	29.0
1035.743774	27.0
1147.343262	28.0
1225.158447	26.0
1235.748901	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433399
PEPMASS=306.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCCC(O)CO)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H19NO5/c18-10-11(19)5-3-4-8-22-16(21)13-9-15(20)17-14-7-2-1-6-12(13)14/h1-2,6-7,9,11,18-19H,3-5,8,10H2,(H,17,20)
INCHIAUX=NFPJSZJDQUZUEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433399
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433399
SCANS=7153
73.066536	25.46357
81.069992	2050.668701
89.039223	454.745392
99.080559	610.747742
116.045517	57.993561
116.048523	3856.67041
128.048325	2298.403809
130.026474	346.939575
144.042648	2928.814453
172.038177	10833.685547
190.050232	18747.865234
190.06955	148.931305
253.96489	52.67197
258.113556	98.689491
288.126831	650.339478
306.137909	346.199493
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433400
PEPMASS=248.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCO)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C13H13NO4/c15-6-3-7-18-13(17)10-8-12(16)14-11-5-2-1-4-9(10)11/h1-2,4-5,8,15H,3,6-7H2,(H,14,16)
INCHIAUX=BKLCFEYNMNWMQP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433400
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433400
SCANS=7155
63.02343	84.75943
74.015816	220.377151
75.023506	380.147827
77.038658	1101.554565
89.039108	2645.271484
91.053658	136.878693
92.05146	90.775742
101.038834	1688.174561
102.033562	287.581055
116.048538	13791.53125
116.060417	135.619766
118.065437	175.620789
120.042595	334.169189
120.050903	103.112129
127.040886	122.524971
128.048477	10202.804688
128.057449	85.968063
129.044373	129.225311
130.027008	1007.035461
130.032333	123.240562
130.036438	152.7258
130.157791	33.698269
144.043152	7594.083984
146.059708	116.3629
154.0289	149.619766
154.037094	81.991844
162.054016	372.596954
167.070374	34.810398
168.081589	59.957188
172.038849	17800.728516
189.996948	72.517838
190.049973	48072.308594
248.093552	2135.626953
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433401
PEPMASS=366.159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C18H23NO7/c20-5-6-23-7-8-24-9-10-25-11-12-26-18(22)15-13-17(21)19-16-4-2-1-3-14(15)16/h1-4,13,20H,5-12H2,(H,19,21)
INCHIAUX=FCJOWRRZAIOKLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433401
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433401
SCANS=7156
45.033592	816.817505
61.00806	71.559402
63.023537	57.10384
89.03949	1169.301758
89.060356	2340.589111
101.040344	155.400391
116.034081	102.648277
116.048523	23427.207031
116.054741	76.509827
116.066093	44.0
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128.048386	604.312744
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144.031998	64.628624
144.043121	19788.408203
162.052124	111.400391
170.058289	87.505142
172.029648	108.257256
172.038635	33673.304688
172.948837	43.628628
188.068054	309.869476
190.050079	9824.648438
198.052612	150.755692
215.92424	26.762394
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216.052292	112.699417
216.066544	76858.398438
216.081299	80.975662
234.077545	1112.508789
260.094574	232.019653
278.105927	6171.027344
304.12088	2045.598145
322.132996	4734.681152
348.148071	870.878906
366.159454	9484.079102
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433403
PEPMASS=282.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(O)cc1)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H11NO4/c18-10-5-7-11(8-6-10)21-16(20)13-9-15(19)17-14-4-2-1-3-12(13)14/h1-9,18H,(H,17,19)
INCHIAUX=BYDLYGZVZQTXFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433403
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433403
SCANS=7159
63.023029	392.143341
74.014702	258.93277
75.023621	71.78318
76.01754	52.747738
76.029243	56.0
81.034546	71.705696
81.057999	435.274078
82.042961	115.847473
89.038795	6145.888672
90.046921	6511.263672
93.058929	221.658752
100.030823	150.572678
101.024895	86.006599
103.042091	129.679291
109.050301	399.039612
110.034958	787.094849
114.030769	69.747742
116.04834	44800.539062
116.061455	195.199463
117.019295	67.727943
121.051765	1567.575439
127.040314	10803.240234
127.050789	118.960403
128.050476	175.386703
132.043167	250.78978
144.031708	110.860672
144.043213	29121.511719
145.017883	67.568398
145.026169	42.342949
145.033325	202.856522
145.039581	158.267914
145.050934	114338.632812
145.065262	340.146667
145.383575	147.854065
146.000916	44.705696
148.038254	458.405945
149.04599	3128.462158
152.063461	54.349548
153.066177	209.51152
159.028366	612.456116
172.038818	41279.816406
177.041168	4412.144531
180.080612	302.119171
181.064545	93.371796
198.091827	86.068443
208.076828	226.996994
226.086533	295.024689
236.074554	154.792847
240.066849	94.223419
254.082916	945.65741
264.067413	369.977631
282.07959	24281.574219
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433404
PEPMASS=314.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1coc(CO)cc1=O)c1cc(O)nc2ccccc12
INCHI=InChI=1S/C16H11NO6/c18-7-9-5-13(19)14(8-22-9)23-16(21)11-6-15(20)17-12-4-2-1-3-10(11)12/h1-6,8,18H,7H2,(H,17,20)
INCHIAUX=LBPCUBJFCXWNJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433404
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433404
SCANS=7160
41.039848	47.308723
67.017487	440.531677
69.033623	279.881927
77.038475	125.073944
84.959679	42.628712
89.038795	467.27002
91.056206	82.901062
97.028458	5279.447266
97.03933	92.053169
101.038391	287.272858
116.048363	4133.74707
125.021957	11840.055664
128.048233	2586.748779
130.027664	438.420044
141.016068	82.38237
144.042648	2220.01709
146.059601	92.963425
162.052277	123.899391
172.038589	9539.583008
190.049881	28053.974609
227.998505	33.21777
256.028442	67.074478
268.06134	108.317528
314.070435	4273.15625
315.065399	53.926189
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433405
PEPMASS=352.106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@@H](OC(=O)c1cc(O)nc2ccccc12)[C@H](O)CO
INCHI=InChI=1S/C16H17NO8/c18-6-11(20)14(23)15(12(21)7-19)25-16(24)9-5-13(22)17-10-4-2-1-3-8(9)10/h1-6,11-12,14-15,19-21,23H,7H2,(H,17,22)/t11-,12+,14+,15-/m0/s1
INCHIAUX=ZJCGQVJUUGFMJW-MXYBEHONSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433405
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433405
SCANS=7162
97.029556	59.738579
107.060005	68.467552
109.028999	59.680023
109.075462	145.152695
116.048462	634.581421
123.089073	98.398956
127.037117	52.700584
128.047562	377.373871
130.029221	60.423008
144.043625	646.342773
145.052948	74.777504
172.038727	2471.630371
190.049896	8087.186035
191.05687	78.571526
205.099045	52.746925
214.051041	185.802551
228.067154	118.645027
233.09024	69.557587
256.062653	259.75293
261.087585	40.513374
316.079681	98.456482
316.086548	326.478546
334.093719	72.635292
351.155426	61.886032
352.103302	196.398468
352.110962	132.792099
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433406
PEPMASS=294.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-hydroxyl-quinoline-4-carboxylic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=Cc1cccc(OC(=O)c2cc(O)nc3ccccc23)c1
INCHI=InChI=1S/C17H11NO4/c19-10-11-4-3-5-12(8-11)22-17(21)14-9-16(20)18-15-7-2-1-6-13(14)15/h1-10H,(H,18,20)
INCHIAUX=LIDBNGXADVJIQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433406
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433406
SCANS=7163
51.023655	107.529228
57.070404	97.803421
62.015137	77.155991
63.022785	209.574539
77.037994	482.6586
79.055191	55.595375
81.058273	355.796082
86.097542	30.21199
89.039345	3038.079834
89.044891	100.522072
90.040756	107.969933
90.046883	3858.069336
95.049965	98.534874
100.031792	102.332832
104.024429	78.255966
105.032539	584.819336
105.068985	49.212177
109.052605	166.075272
116.048523	18973.632812
116.061882	68.582413
117.064095	57.581474
118.049591	104.949638
121.027809	66.48243
121.051498	1105.37439
121.099892	40.028938
123.040825	46.63879
127.04023	9026.899414
127.110931	36.489571
128.048157	124.455559
131.033936	39.981022
139.052353	93.427368
144.043106	14081.584961
144.066528	32.688778
145.022049	83.041344
145.036057	85.642281
145.050873	88478.75
145.38327	28.832552
146.046143	71.170891
148.032776	34.534107
148.039276	192.301849
149.045959	3007.670898
149.06073	67.288857
152.062195	160.462967
159.030334	433.501068
161.042877	91.302773
164.06073	57.359901
165.069351	743.390381
171.137222	278.697449
172.03862	26571.369141
173.035706	56.00375
174.113129	14.766396
177.041351	2899.70874
177.057205	65.793274
177.066391	48.122902
190.065613	238.578079
191.072495	438.716492
192.076767	180.526001
192.082321	88.360092
193.085403	67.001884
202.066422	154.112259
204.079681	500.27597
210.090942	711.585449
220.07663	836.245544
230.064468	80.040787
232.078995	708.830872
238.086533	510.007263
248.074036	1334.35083
266.084442	1618.897217
276.068146	656.377502
294.062897	115.275818
294.080078	38801.757812
295.069519	149.238876
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433407
PEPMASS=258.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)c2ccncc2)cc1O
INCHI=InChI=1S/C14H11NO4/c1-9(16)12-3-2-11(8-13(12)17)19-14(18)10-4-6-15-7-5-10/h2-8,17H,1H3
INCHIAUX=DULOIEAENGWTEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433407
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433407
SCANS=7165
50.015423	410.706543
52.031246	1239.783447
77.037628	237.765472
77.040497	183.31012
78.034286	1680.953247
79.034111	152.316467
79.04171	65157.339844
79.052322	78.35688
79.189545	53.519638
79.844986	25.319864
80.038948	161.838379
80.048775	903.875488
84.960274	79.0
92.050385	67.879913
94.065483	181.566833
95.012711	204.832718
95.036179	207.441086
96.044189	2186.147461
106.02803	4224.923828
107.036163	6706.533691
107.050301	312.838806
111.030914	671.114868
117.057877	105.841766
118.064606	189.037018
120.043304	433.552856
124.038002	1442.032104
135.042542	404.308929
137.021347	157.967499
137.024811	141.964111
139.110641	62.839504
141.05751	133.68013
142.065887	126.242439
146.060135	275.808136
148.039062	344.577728
160.075516	151.205429
172.075485	53.560043
184.0746	264.325531
186.055328	348.931305
186.093323	92.757561
188.070297	6165.037598
189.069473	120.003166
212.066895	166.930496
212.071182	403.403687
214.049744	193.24942
214.08699	304.058502
216.066635	1692.693604
217.074829	65.797966
230.082275	24220.072266
258.063446	50.442215
258.078461	25377.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433408
PEPMASS=180.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)c1ccncc1
INCHI=InChI=1S/C10H13NO2/c1-10(2,3)13-9(12)8-4-6-11-7-5-8/h4-7H,1-3H3
INCHIAUX=ZXAPIQZSJHLLDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433408
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433408
SCANS=7167
23.23649	32.0
29.01359	90.0
29.674194	111.0
29.825418	35.0
34.200714	40.0
36.989254	66.0
38.015816	98.0
39.0228	210.0
39.962502	43.0
40.970615	110.0
40.973648	62.0
52.085659	70.0
53.03775	127.0
56.963787	162.0
65.026405	66.0
65.038689	1726.0
66.046974	699.599487
68.056473	93.0
69.034279	98.0
71.951614	310.0
75.021049	100.0
75.023613	68.0
77.03846	102.0
80.048508	545.812805
82.04039	100.0
84.959785	3800.264648
84.965012	190.0
86.876541	87.0
91.040977	1510.0
91.056885	82.0
91.92601	119.0
92.023468	85.0
92.049263	8442.381836
92.055649	127.0
92.061325	95.0
93.047485	78.0
93.051643	394.189545
93.06842	62.0
95.086548	92.0
96.996086	85.0
98.962891	89.0
103.055885	74.0
103.466934	58.0
104.04882	79.0
106.065498	242.0
107.047005	88.0
107.789383	37.0
108.040489	83.0
108.043564	266.0
108.080818	681.0
109.05056	1114.1698
109.203461	37.0
110.031906	86.0
110.036049	277.0
111.079666	50.0
116.930641	3301.651855
116.937538	57.0
117.714478	33.0
117.883675	34.0
118.062637	88.0
119.034576	401.37381
119.974266	138.0
120.042717	8915.505859
120.049583	160.0
120.0802	71.0
120.943436	42.0
121.051666	561.947998
121.056313	82.0
121.087791	53.0
133.063156	86.0
134.059402	297.0
134.64299	92.0
134.941132	1106.540771
136.038773	65.0
136.898621	39.0
137.027939	68.0
137.036026	64.0
137.045593	22686.988281
137.054504	95.0
137.057968	96.0
137.077606	116.0
137.247482	36.0
137.471817	45.0
138.054321	65.0
138.963531	38.0
139.315018	42.0
139.381409	35.0
144.930191	48.0
150.054108	419.030304
151.96347	73.0
152.069489	8941.09082
152.939285	44.0
153.06134	69.0
153.070129	269.0
162.936539	76.0
165.07753	5481.843262
179.116501	80.0
180.09671	153.0
180.098938	83.0
180.102219	145.0
180.103973	242.0
180.174484	104.0
194.797974	33.0
326.271118	35.0
482.02951	44.0
495.052643	36.0
599.208923	34.0
757.020874	37.0
802.244385	35.0
1027.302124	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433409
PEPMASS=195.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1ccncc1
INCHI=InChI=1S/C10H14N2O2/c1-10(2,11)7-14-9(13)8-3-5-12-6-4-8/h3-6H,7,11H2,1-2H3
INCHIAUX=OSMWWSWCEZGBOT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433409
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433409
SCANS=7168
78.033974	190.254776
80.049171	1377.949341
95.060524	545.985474
96.056297	27.339773
123.054596	4303.069824
195.114014	267.753204
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433410
PEPMASS=334.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_bisphenol A [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(c1ccc(O)cc1)c1ccc(OC(=O)c2ccncc2)cc1
INCHI=InChI=1S/C21H19NO3/c1-21(2,16-3-7-18(23)8-4-16)17-5-9-19(10-6-17)25-20(24)15-11-13-22-14-12-15/h3-14,23H,1-2H3
INCHIAUX=XMICBVXLSQRZCD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433410
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433410
SCANS=7169
50.015865	144.415726
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107.024063	53.047951
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212.107025	76.493538
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240.091354	79.834206
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240.34761	36.270885
241.151855	33.060284
274.123535	45.659592
275.134918	51.231647
278.154053	69.080933
290.12561	128.951477
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306.152283	4676.589355
332.942749	38.007233
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333.732666	82.0187
333.926514	33.154697
334.073059	58.177864
334.102722	109.04953
334.121277	247.158127
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334.147736	242885.578125
334.17038	9952.021484
334.296997	34.902023
334.303375	52.398922
334.402466	43.851406
334.417511	49.625885
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334.630524	779.155762
334.652191	1074.324097
334.956604	38.496719
335.098938	76.289413
335.121826	24.522936
335.127747	19.669762
335.135529	25.284264
335.172485	51.315609
335.260925	35.52552
335.299042	24.605612
335.424469	32.602074
335.710907	21.113409
335.964996	30.128214
338.082916	15.993566
352.156921	48.288544
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433411
PEPMASS=328.231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_farnesol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)c1ccncc1
INCHI=InChI=1S/C21H29NO2/c1-17(2)7-5-8-18(3)9-6-10-19(4)13-16-24-21(23)20-11-14-22-15-12-20/h7,9,11-15H,5-6,8,10,16H2,1-4H3
INCHIAUX=ABSUMEOKAGERBK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433411
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433411
SCANS=7170
50.015968	99.876732
51.024338	127.585701
53.038452	855.151367
57.070385	235.339172
68.050552	869.076416
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69.069901	315.388031
77.038071	143.97374
78.034081	5549.031738
79.041512	2178.944336
79.054192	362.135651
80.049805	55224.226562
80.060066	73.969368
80.11795	63.079506
80.370834	45.894238
81.070053	2484.438721
91.055786	76.12764
93.069801	278.881836
94.029503	166.673965
95.084503	560.69989
95.837242	84.220276
95.94577	68.630203
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96.021271	61.308537
96.044357	87546.773438
96.055328	108.264038
97.040207	110.304161
106.027901	675.769043
107.082848	87.092636
110.21344	83.555069
119.530388	48.797226
121.099182	149.854858
123.116463	95.814728
123.471664	108.404808
123.592285	69.867981
123.603378	59.246532
123.709877	92.73085
123.724068	63.57695
123.746201	92.004379
123.790169	120.060822
123.803345	74.572571
123.812576	90.202774
123.823105	69.215904
123.871544	123.0
123.877274	43.453682
123.882431	136.684738
123.890694	77.484314
123.896233	153.722839
123.910072	93.277908
123.914978	54.991249
123.918884	102.26915
123.927818	101.191414
123.931244	78.909973
123.936066	235.35408
123.939987	159.378143
123.946045	222.6922
123.955994	156.388412
123.967361	372.233643
123.971718	216.026459
123.97657	243.977936
123.982948	148.176514
123.988312	307.027618
123.995407	375.02597
124.004379	473.260864
124.010841	478.170654
124.021164	694.498779
124.025612	2993.502441
124.0299	9933.325195
124.038162	1922269.25
124.052124	114405.945312
124.087242	1943.311523
124.127258	50.656456
124.131134	45.902988
124.145302	1309.410645
124.194298	44.352295
124.20462	496.291016
124.220772	748.336426
124.273376	75.334793
124.286858	831.196594
124.29747	2019.416504
124.304893	92.693405
124.308968	764.250427
124.324799	1201.554199
124.332558	6774.355957
124.34156	9213.557617
124.347763	676.719482
124.420349	46.568195
124.433556	77.854851
124.438652	71.374176
124.533028	43.127644
124.543686	118.533188
124.599457	54.753468
124.618507	52.334793
124.674591	117.047173
124.689201	46.788475
124.749573	67.185272
124.756981	67.479935
124.823456	79.207153
124.841995	67.752602
124.891014	74.956238
125.021355	47.7841
125.291786	55.757843
135.115189	107.40992
137.130936	357.848663
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433412
PEPMASS=194.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_3-methyl-2-butanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)C(C)OC(=O)c1ccncc1
INCHI=InChI=1S/C11H15NO2/c1-8(2)9(3)14-11(13)10-4-6-12-7-5-10/h4-9H,1-3H3
INCHIAUX=HRYYZOZOCRAEGM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433412
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433412
SCANS=7171
39.023445	298.613373
39.026852	53.933685
41.038723	590.647156
41.041496	68.832191
42.010643	54.93306
43.054836	659.613098
44.049114	108.271805
44.058357	61.419861
44.997692	104.331528
50.015797	125.170624
51.022842	451.370636
52.030842	139.384064
53.002384	182.865036
53.038788	7079.101074
67.041206	87.269775
68.049263	2110.224854
69.033554	600.196289
70.037582	52.57093
78.033974	13217.273438
78.046097	36.343739
78.092712	57.117973
79.030273	177.444382
79.034386	71.284767
79.041893	4481.133301
79.045731	63.302509
80.015648	61.973946
80.023148	30.747278
80.031212	47.976288
80.038055	108.580734
80.049698	75898.5
80.060013	137.390854
80.127373	37.43576
81.046616	669.529968
91.053345	37.887383
94.029984	208.314621
95.033279	86.452957
95.978523	64.322906
95.994957	65.156578
96.044388	67895.101562
96.056175	59.892429
96.144081	32.244522
96.28215	44.545498
97.040581	486.66272
97.053085	53.669727
106.025574	86.426758
106.028519	522.337524
123.601898	32.588226
123.739365	54.380001
123.772858	63.974468
123.913269	25.509563
123.931282	52.953796
123.977295	72.489059
123.991653	93.084244
123.996628	78.468445
124.000984	42.985607
124.026512	1117.556763
124.030777	620.431519
124.038452	295922.6875
124.046791	45.374409
124.052322	9652.267578
124.133026	27.275097
124.197411	47.667358
124.206604	98.430244
124.220825	99.618179
124.28656	79.515846
124.309738	36.738884
124.32486	95.978912
124.332939	1031.431641
124.347321	884.805237
124.379471	19.711344
124.433266	25.742907
124.534546	29.965151
124.68927	38.190407
124.833023	23.068407
124.863655	25.221891
124.880318	26.185184
124.893661	24.833942
124.927353	21.416323
124.980293	27.449318
125.034836	490.796936
125.182419	38.804661
125.217194	23.068407
125.497292	24.633381
125.610825	20.431177
125.989014	23.656918
138.051987	90.626625
194.117859	1794.442261
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433413
PEPMASS=196.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2,3-butanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(O)C(C)OC(=O)c1ccncc1
INCHI=InChI=1S/C10H13NO3/c1-7(12)8(2)14-10(13)9-3-5-11-6-4-9/h3-8,12H,1-2H3
INCHIAUX=KLIMOINOISCGPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433413
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433413
SCANS=7172
32.701122	55.0
33.580948	86.0
37.00666	55.0
39.022686	203.0
41.038712	409.0
41.284336	48.0
43.017658	106.0
43.055202	81.0
44.049831	249.396545
44.997295	202.0
45.033775	204.0
46.181316	64.0
50.008991	86.0
50.016418	266.522064
51.023586	517.0
52.02515	121.0
52.031242	211.0
52.06786	77.0
53.00111	88.0
53.011887	107.0
53.038837	7317.186035
53.041508	215.813858
54.034	81.0
55.037319	107.0
55.054401	1035.272705
56.059475	88.0
63.367085	75.0
65.459152	82.0
68.040199	79.0
68.049271	1989.0
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69.033752	578.0
73.064995	367.172729
75.207466	70.0
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76.018234	95.0
78.033928	10957.34082
79.036377	163.0
79.638145	50.0
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80.010147	94.0
80.049614	73529.320312
80.642426	45.0
81.046249	507.0
82.065414	128.0
90.252808	75.0
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95.365746	90.0
95.735107	54.0
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96.022995	65.0
96.044113	64349.5
96.054901	44.0
96.165161	51.0
96.614601	54.0
97.040466	184.0
97.65892	50.0
100.65921	62.0
100.819633	96.0
106.027191	729.693848
107.055176	44.0
112.051964	58.0
115.392441	68.0
117.789421	70.0
122.559013	73.0
123.254684	71.0
123.296318	105.0
123.397125	53.0
123.63398	58.0
123.688835	46.0
123.787613	70.0
123.823845	47.0
123.867111	74.0
123.901802	54.0
123.926315	98.0
123.942444	43.0
123.963318	87.0
124.001762	45.0
124.006363	206.0
124.012291	59.0
124.026527	1393.435547
124.038254	299902.65625
124.05217	8893.0
124.146317	64.0
124.166862	103.0
124.210602	50.0
124.243599	65.0
124.269989	64.0
124.277687	68.0
124.297157	58.0
124.323837	100.0
124.332901	1090.0
124.346924	1079.36084
125.035583	75.0
125.18898	41.0
125.193398	41.0
196.094849	297.533081
196.099792	170.466919
996.271118	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433414
PEPMASS=208.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-methyl-3-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCC(OC(=O)c1ccncc1)C(C)C
INCHI=InChI=1S/C12H17NO2/c1-4-11(9(2)3)15-12(14)10-5-7-13-8-6-10/h5-9,11H,4H2,1-3H3
INCHIAUX=DWNAOXXSMPGORS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433414
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433414
SCANS=7173
52.030132	64.345642
53.038887	1490.628906
78.034164	2255.308105
80.049774	15799.021484
81.050514	39.716648
96.044128	13389.706055
106.027275	68.162628
124.025703	75.033066
124.038033	56468.867188
125.033569	76.416763
208.133774	444.415222
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433415
PEPMASS=250.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_5-nonanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC(CCCC)OC(=O)c1ccncc1
INCHI=InChI=1S/C15H23NO2/c1-3-5-7-14(8-6-4-2)18-15(17)13-9-11-16-12-10-13/h9-12,14H,3-8H2,1-2H3
INCHIAUX=PMUGGDDZWGEEIX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433415
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433415
SCANS=7174
51.022449	148.229843
51.027859	72.2621
53.001759	98.7164
53.038811	1849.032471
68.049545	651.775696
69.033669	227.031586
78.034149	4642.619141
78.049248	70.764786
79.041481	1575.657227
79.98114	30.989246
80.027908	50.026882
80.041519	105.46505
80.049652	40973.449219
81.046272	167.192871
96.033623	117.385078
96.044373	48386.011719
96.056511	122.1875
106.027466	409.517181
123.966057	51.3582
123.975693	131.679443
124.000755	210.37207
124.008377	91.14917
124.01413	121.888214
124.025764	886.645996
124.03817	318014.78125
124.052002	8829.425781
124.202492	34.502689
124.211838	55.898521
124.309311	38.63105
124.323448	53.026882
124.332581	974.376343
124.346687	1036.375854
124.498039	31.0
124.573181	42.0
124.949814	31.368952
125.443558	31.625671
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433416
PEPMASS=262.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_(Z)-4-decen-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCC/C=C\CCCOC(=O)c1ccncc1
INCHI=InChI=1S/C16H23NO2/c1-2-3-4-5-6-7-8-9-14-19-16(18)15-10-12-17-13-11-15/h6-7,10-13H,2-5,8-9,14H2,1H3/b7-6-
INCHIAUX=VNLCVUKXENWFJX-SREVYHEPSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433416
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433416
SCANS=7175
41.038094	66.0
51.023365	138.0
53.001827	40.0
53.038666	329.0
53.040443	174.0
53.997738	81.0
55.054897	440.2742
57.070671	146.0
67.054131	128.0
68.050003	708.0
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74.188423	79.0
78.03405	2919.779541
78.042816	99.0
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80.049698	25262.521484
80.661911	39.0
80.676094	35.0
82.434975	67.0
83.085236	826.441467
83.256699	35.0
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92.281067	56.0
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96.044334	29253.0
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102.970764	93.0
106.026581	231.0
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112.142838	29.0
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121.875107	86.0
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123.807373	62.0
123.872147	58.0
123.882034	90.0
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123.92157	32.0
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123.940239	102.0
123.945732	71.0
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123.978691	35.0
123.989944	122.367584
123.992516	48.632412
123.998466	34.0
124.001762	98.0
124.024452	344.27005
124.031197	410.0
124.038132	227004.0
124.051727	2374.0
124.114952	42.0
124.222694	35.0
124.24987	111.710526
124.276588	36.0
124.299683	54.0
124.308487	31.0
124.323433	84.0
124.332275	476.925995
124.345917	564.0
124.408607	34.0
124.443825	39.0
124.476852	39.0
124.611671	83.0
124.665535	71.0
124.715836	41.0
124.724648	39.0
124.755508	37.0
124.852501	32.0
124.87455	52.0
124.886681	44.0
124.990349	31.0
125.035576	81.0
125.046982	155.0
125.166901	33.0
125.219887	73.0
125.417595	34.0
125.437485	33.0
125.473953	31.0
125.739342	46.0
126.094025	60.0
126.115784	30.0
127.321968	36.0
130.004547	54.0
176.084305	33.0
262.182526	98.0
262.192139	71.0
300.364258	31.0
563.624756	31.0
859.601685	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433417
PEPMASS=222.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-heptanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC(C)OC(=O)c1ccncc1
INCHI=InChI=1S/C13H19NO2/c1-3-4-5-6-11(2)16-13(15)12-7-9-14-10-8-12/h7-11H,3-6H2,1-2H3
INCHIAUX=IEUYNKOVJWISKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433417
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433417
SCANS=7176
32.925503	102.0
36.476177	125.0
39.022518	232.0
40.054867	104.0
40.968594	87.0
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42.951027	107.0
44.996845	188.0
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53.002533	384.25824
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57.013523	90.0
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65.066193	90.0
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68.049332	3024.031006
69.034027	721.0
74.654015	91.0
76.015884	117.0
77.993141	93.0
78.033981	20790.816406
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79.03614	129.0
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93.061752	100.0
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96.027367	167.0
96.036713	125.338097
96.044228	153198.0
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106.028496	1553.314819
106.063194	107.0
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114.762688	104.0
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118.365143	88.0
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120.226196	119.0
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122.37558	95.0
123.404182	120.0
123.697609	128.0
123.862267	139.0
123.931747	95.0
123.958946	236.025009
123.972633	139.0
123.979813	115.417908
123.998749	235.0
124.003563	146.762497
124.009262	189.455307
124.014091	275.0
124.020287	469.0
124.025864	1086.0
124.02977	5129.0
124.038002	881631.0
124.051918	42210.0
124.087105	774.0
124.144974	517.632812
124.204926	116.0
124.220566	275.0
124.275307	97.0
124.286957	339.292297
124.297333	835.0
124.308601	328.0
124.324692	602.0
124.332535	2762.0
124.341545	3596.889404
124.346878	404.971069
124.551491	87.0
124.670761	99.0
124.815857	120.0
125.033371	125.0
125.036827	505.666107
125.065369	88.0
138.054535	270.0
222.149536	9098.100586
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433418
PEPMASS=260.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2,4-decadien-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCC=CC=CCOC(=O)c1ccncc1
INCHI=InChI=1S/C16H21NO2/c1-2-3-4-5-6-7-8-9-14-19-16(18)15-10-12-17-13-11-15/h6-13H,2-5,14H2,1H3
INCHIAUX=XKZXXVXDTFWKPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433418
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433418
SCANS=7177
39.02319	224.474045
41.039452	304.198151
53.002548	118.064842
53.039135	1026.547119
55.054924	502.12207
65.03949	980.187988
67.054306	10531.401367
68.049454	738.523376
69.069534	114.437317
70.123787	38.222626
77.037582	302.955688
78.033913	3698.554443
78.040207	63.84618
79.046341	150.06839
79.054298	2470.156494
80.033409	97.218658
80.049568	30087.029297
80.061684	148.279526
81.07003	9422.861328
83.086205	163.214691
91.053398	106.623558
93.070374	1137.169678
95.085518	11783.797852
95.981506	60.186237
96.004799	54.068806
96.025368	75.728745
96.044373	42231.675781
96.056595	99.521988
106.0289	371.360229
123.913902	96.757202
123.936852	43.052593
123.943535	92.522331
123.949623	46.190205
123.971001	110.101227
123.998505	118.554749
124.004639	160.357483
124.010216	202.334885
124.026443	1328.341309
124.030991	1271.438599
124.038246	336170.90625
124.051949	10536.116211
124.332832	1018.070557
124.347084	968.511475
124.5383	39.659943
124.580345	40.35627
124.608772	38.84618
124.664146	39.287464
124.975533	58.963615
125.015213	54.69236
125.034866	281.546967
125.305214	27.643732
125.37812	31.186239
125.581985	38.829971
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433419
PEPMASS=264.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)c1ccncc1
INCHI=InChI=1S/C16H25NO2/c1-3-4-5-6-7-8-9-14(2)19-16(18)15-10-12-17-13-11-15/h10-14H,3-9H2,1-2H3
INCHIAUX=CSBQWKNXYRAAAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433419
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433419
SCANS=7178
31.881428	61.0
37.495644	75.0
41.038723	62.0
44.997509	76.0
46.386719	125.0
50.01527	100.0
52.031555	83.0
52.921406	127.0
53.03899	1622.0
59.672195	54.0
62.262142	110.0
63.762764	87.0
68.049156	858.0
68.628258	44.0
69.032639	102.0
70.736687	81.0
72.250862	85.0
73.15271	54.0
74.965508	90.0
76.743431	44.0
78.03347	3535.50293
78.051537	62.0
79.030876	68.0
79.041092	1064.097046
79.048424	86.0
79.846077	93.0
79.983673	78.0
80.00132	71.0
80.006615	68.0
80.016327	62.0
80.049637	37558.929688
80.061348	140.0
80.604324	46.0
88.897675	67.0
89.343933	60.0
89.674454	84.0
93.548729	96.0
93.86676	64.0
94.033157	77.0
94.923065	102.0
95.800758	58.0
96.030975	85.0
96.034592	81.0
96.044281	54497.460938
96.054893	179.0
97.632591	87.0
99.20153	69.0
99.990196	92.0
103.829536	62.0
106.026863	534.813965
107.031693	92.0
108.346306	67.0
109.366417	44.0
109.835358	94.0
112.912094	65.0
116.636856	52.0
119.643799	57.0
122.491302	58.0
122.544815	54.0
123.064163	48.0
123.218536	82.0
123.312744	104.0
123.646042	50.0
123.765656	45.0
123.777733	48.0
123.823837	76.0
123.83152	73.0
123.860069	84.0
123.865562	81.0
123.876541	67.0
123.883133	97.0
123.901802	46.0
123.922668	100.0
123.936951	48.0
123.983086	134.0
123.988579	80.0
123.998726	185.876968
124.002686	91.123024
124.006004	135.0
124.026649	1561.419922
124.031136	467.0
124.038338	398329.0
124.052208	12317.0
124.139137	73.0
124.224525	54.0
124.300575	110.0
124.308464	144.0
124.324669	107.0
124.332832	1288.0
124.346756	1307.323975
124.425117	55.0
124.527489	52.0
124.611183	53.0
124.623299	46.0
124.753304	46.0
125.008743	75.0
125.032265	90.0
125.035576	69.0
125.046608	195.0
125.129501	80.0
126.04599	48.0
264.201385	184.0
264.25235	56.0
404.790009	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433420
PEPMASS=422.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@@H](O)COC(=O)c1ccncc1
INCHI=InChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-21-24(27)22-30-25(28)23-16-18-26-19-17-23/h16-19,24,27H,2-15,20-22H2,1H3/t24-/m1/s1
INCHIAUX=NIHHKEGLZNBAEC-XMMPIXPASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433420
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433420
SCANS=7179
69.050377	79.716621
78.033981	330.462402
80.049698	3976.389893
80.05658	70.820847
85.101219	220.674423
96.044304	7996.794922
96.049187	176.735001
100.324104	74.283379
119.389702	67.43325
123.804703	44.861038
123.816383	48.144417
123.83329	55.692795
123.87384	90.894272
123.918808	71.305199
123.926201	67.890327
123.93718	38.329025
123.94709	78.917603
123.956482	58.837208
123.965935	39.67643
123.976616	163.850128
123.979988	154.016357
123.985741	225.717484
123.993835	116.393051
124.00042	124.232269
124.014854	309.170258
124.018158	163.231247
124.023582	356.696777
124.030235	330.124756
124.037987	251002.828125
124.051369	3405.405029
124.124847	36.144417
124.165955	55.403961
124.183975	41.925064
124.194534	30.427792
124.266922	42.532013
124.332718	477.775757
124.345871	619.649658
124.516914	42.069481
124.552185	29.393051
124.761642	29.751364
124.790337	32.606949
124.810776	58.919609
124.83242	40.68734
125.030914	103.047661
133.08725	47.566753
348.293793	266.104645
378.304169	84.188683
418.902313	44.532013
419.665192	36.213898
421.918579	37.03474
422.175293	85.120583
422.208832	89.409416
422.257874	46.283375
422.297577	218.802383
422.309052	142.647141
422.329315	92147.625
422.354767	333.954346
422.898529	138.501617
423.872467	43.497272
424.206451	34.641689
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433421
PEPMASS=292.23
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_lauryl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCOC(=O)c1ccncc1
INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-10-11-16-21-18(20)17-12-14-19-15-13-17/h12-15H,2-11,16H2,1H3
INCHIAUX=AHDVQERFCJZEAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433421
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433421
SCANS=7181
43.053875	165.606979
50.015739	146.338089
51.022865	421.385132
52.030933	133.528946
53.038898	2857.892822
54.042267	76.000984
57.070457	129.869492
68.049911	1249.491089
69.033653	183.909042
78.026199	63.797344
78.034142	10044.719727
79.838722	95.267914
79.999672	81.000984
80.022148	51.532875
80.039139	119.698738
80.043221	77.467125
80.049751	92114.382812
80.060341	98.463188
80.286629	57.931301
95.77565	67.598625
95.944695	65.067223
95.962929	60.135433
95.978592	181.605011
96.003204	59.267914
96.007736	93.798325
96.032066	351.670776
96.037872	118.47155
96.044418	142654.609375
96.055969	589.006897
96.143745	46.667324
96.302719	75.931793
96.314201	98.79538
97.040825	231.271088
106.028412	1738.477417
106.062958	140.736023
107.034622	114.802261
110.409561	58.866535
119.09684	89.600594
120.43898	59.268406
123.061974	58.998032
123.622566	57.467617
123.651596	104.866539
123.666092	95.469582
123.692047	80.066734
123.697685	69.866539
123.711731	72.863586
123.723801	51.134449
123.739754	56.735039
123.744804	67.799309
123.75753	88.197739
123.813889	122.934258
123.82164	59.932777
123.829323	137.00148
123.836739	121.019547
123.8461	64.798325
123.861313	76.796356
123.865707	50.001476
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123.893997	108.531891
123.903481	88.337105
123.915092	171.408112
123.922546	127.993607
123.927414	186.443344
123.937561	218.737228
123.948273	145.540588
123.952728	131.524673
123.959885	188.977997
123.966339	310.651886
123.970299	171.208984
123.974243	192.373459
123.979332	327.511566
123.985115	160.135208
123.991852	276.561066
123.998329	260.05249
124.006615	868.810547
124.025391	2808.07666
124.029533	8658.110352
124.038239	1879936.625
124.052147	120192.796875
124.087395	2819.273438
124.127632	563.937683
124.145195	1636.217285
124.204269	744.535339
124.220734	951.822876
124.273949	113.067719
124.286781	1023.07605
124.29731	2088.654297
124.309433	884.940674
124.32476	1120.879761
124.33252	6744.08252
124.341461	9613.072266
124.347687	779.365906
124.480736	44.398918
124.533035	69.93425
124.597961	47.06673
124.609886	49.334152
124.673584	83.4627
124.691154	41.800297
124.749886	96.070175
125.011452	48.998032
125.030655	118.001175
125.034363	191.129333
125.053223	77.334648
138.055328	132.938187
292.230652	83818.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433422
PEPMASS=194.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_1-pentanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCOC(=O)c1ccncc1
INCHI=InChI=1S/C11H15NO2/c1-2-3-4-9-14-11(13)10-5-7-12-8-6-10/h5-8H,2-4,9H2,1H3
INCHIAUX=MZHSESFNXADKBC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433422
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433422
SCANS=7182
37.400242	72.0
42.033878	92.0
43.018951	87.0
47.313957	39.0
51.02309	280.0
53.038467	100.0
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105.071556	115.323044
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116.930374	2220.565918
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118.921822	86.0
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120.838203	42.0
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123.472755	39.0
124.992554	90.0
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133.109818	75.0
134.068878	73.0
134.903	81.0
134.938232	414.008881
134.941757	479.632507
135.042892	16109.305664
135.091003	46.0
135.097885	77.0
135.114502	151.0
135.936356	90.0
136.037613	111.0
136.073288	81.0
136.083649	42.0
136.087097	96.0
136.108963	42.0
136.163071	48.0
136.930939	92.0
137.104172	98.0
139.067062	87.0
139.884171	178.0
147.074951	79.0
149.058334	67.0
149.069183	113.0
149.116165	103.0
151.085342	65.0
151.093826	133.0
152.075378	105.0
152.119186	44.0
152.143127	146.802811
157.89502	79.0
158.884705	71.0
158.929474	50.0
158.97551	74.0
160.002258	65.0
162.895767	53.0
164.082932	103.0
175.101089	48.0
176.915375	74.0
191.777328	41.0
192.082153	45.0
193.161255	57.0
194.108627	73.0
194.116714	551.0
194.13063	81.0
194.152618	51.0
194.187424	200.0
335.049652	42.0
697.218628	41.0
991.400269	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433423
PEPMASS=208.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_(S)-(+)-2-hexanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCC[C@H](C)OC(=O)c1ccncc1
INCHI=InChI=1S/C12H17NO2/c1-3-4-5-10(2)15-12(14)11-6-8-13-9-7-11/h6-10H,3-5H2,1-2H3/t10-/m0/s1
INCHIAUX=HBADFTUJHAJPIZ-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433423
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433423
SCANS=7183
22.99929	50.0
25.036499	25.0
41.039127	201.0
42.025566	22.0
51.022308	86.0
53.015476	88.0
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54.041977	174.0
68.05101	148.0
73.522804	81.0
78.034119	1207.871216
78.308899	38.0
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79.051933	74.0
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80.049713	7688.764648
80.057816	58.0
80.060463	27.0
81.006104	50.0
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81.0485	229.0
81.071831	86.0
83.085732	37.0
85.100677	62.0
89.991501	84.0
91.052177	78.0
91.055	29.0
93.069374	77.0
94.043678	76.0
95.049034	153.0
96.044243	6451.959473
96.051994	81.0
105.069771	38.0
107.085655	185.0
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117.072006	72.0
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120.088844	84.0
122.096321	53.0
123.908394	25.0
124.00396	29.0
124.016045	35.0
124.022636	131.0
124.038338	38406.816406
124.065498	84.0
124.352493	40.0
125.037415	333.872009
125.055435	29.0
125.093689	117.0
125.311546	42.0
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131.047241	83.0
153.128479	102.0
155.137405	23.0
165.872406	26.0
167.080551	29.0
167.140503	31.0
186.345276	21.0
191.122025	50.0
191.141113	91.0
208.256927	60.0
209.192047	46.0
242.441696	25.0
248.977661	28.0
252.163864	32.0
257.535004	22.0
264.279633	21.0
319.937897	20.0
332.527832	21.0
336.315063	27.0
363.461823	23.0
405.713593	21.0
455.67804	23.0
466.480438	27.0
469.889771	29.0
492.634277	22.0
496.51355	21.0
525.104736	28.0
539.678711	31.0
697.713745	22.0
698.276794	24.0
808.872864	39.0
844.404358	21.0
862.331726	24.0
930.332886	29.0
944.61554	44.0
1023.573975	30.0
1032.726318	22.0
1045.700073	21.0
1083.35376	21.0
1109.461548	21.0
1119.116577	25.0
1150.718994	21.0
1160.916138	76.0
1186.874268	21.0
1270.096802	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433424
PEPMASS=228.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1ccncc1
INCHI=InChI=1S/C14H13NO2/c1-2-11-5-3-4-6-13(11)17-14(16)12-7-9-15-10-8-12/h3-10H,2H2,1H3
INCHIAUX=MLBMIKKKIVFRLX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433424
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433424
SCANS=7184
50.016167	496.894287
51.023075	741.864197
52.018272	145.899826
52.031273	2741.671875
53.025738	74.141396
67.042496	75.002945
67.055771	54.585396
71.011978	75.701057
77.038391	1152.257324
77.043793	65.938484
78.033882	3861.327148
78.040894	29.662426
78.779869	33.797531
78.86869	51.576378
78.910606	58.211258
78.945152	61.924427
79.002663	45.168083
79.017899	35.965618
79.031059	354.121277
79.036263	218.214752
79.04184	157767.203125
79.052437	459.320099
79.093834	34.779495
79.136635	14.333493
79.247154	28.925978
79.275955	110.734077
79.286804	90.957016
79.31884	29.379002
79.422874	28.147097
79.876755	15.236762
80.038872	449.041534
80.047958	414.044434
81.034698	59.645748
81.070404	57.798923
90.045013	64.956497
91.054642	257.895172
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95.036224	330.790344
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96.043953	929.136963
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103.054489	483.866394
105.068741	158.455032
106.028252	6383.043945
106.065697	79.34449
106.994751	71.534744
107.035957	13657.408203
107.048027	55.3508
108.033432	110.522179
108.042763	202.030746
109.049698	146.772827
109.10009	76.188118
111.030281	2072.724121
111.035469	138.597427
115.051933	124.273422
117.056038	82.177589
121.064056	1133.746704
124.038162	726.854614
127.05352	94.062737
142.064514	76.148697
143.071991	773.695496
144.080536	541.055481
156.078598	632.346619
157.083481	46.863895
158.090744	103.085068
158.096451	64.458054
168.081192	111.611893
170.058578	710.077637
170.096848	66.954903
171.067642	818.234802
172.074905	2955.828125
172.111267	3874.739014
173.107971	83.522339
184.077667	135.402664
184.110565	197.199188
185.081268	274.762939
186.084564	112.623299
196.076263	111.082504
200.107193	5237.865723
227.999451	61.118313
228.089508	71.709488
228.103546	25458.224609
228.249557	55.054173
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433425
PEPMASS=272.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_methyl 4-hydroxyphenylacetate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)Cc1ccc(OC(=O)c2ccncc2)cc1
INCHI=InChI=1S/C15H13NO4/c1-19-14(17)10-11-2-4-13(5-3-11)20-15(18)12-6-8-16-9-7-12/h2-9H,10H2,1H3
INCHIAUX=QNWUIYPJOAJJPH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433425
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433425
SCANS=7185
50.015556	574.418579
51.02319	588.856995
52.017872	99.745247
52.031147	2223.000977
52.03706	115.880005
65.00238	111.53833
75.361549	50.955723
78.033943	14157.106445
78.039337	57.846729
78.044937	60.64526
78.926102	66.340569
78.933151	85.21447
78.96553	41.543102
79.00457	48.087803
79.009163	85.030212
79.013435	67.207237
79.019135	103.767014
79.024734	92.059845
79.030693	309.34906
79.034737	140.652985
79.041725	153351.75
79.052315	94.756714
79.10939	26.596851
79.156189	18.177423
79.277031	108.793831
79.287872	77.625443
79.458809	34.445251
79.528847	43.781082
79.565491	28.913622
79.992493	30.24065
80.038406	1123.323853
80.049667	301.383148
80.127151	30.645473
85.073929	24.841131
89.03775	159.226028
95.036728	230.081833
95.086357	27.354313
96.044579	467.306793
105.945457	61.527714
105.994629	33.906963
106.01738	43.020054
106.028206	63413.535156
106.037621	228.015732
106.42218	28.891109
107.024673	167.03537
107.046539	106.885727
107.704697	41.036976
107.803322	57.397446
108.033295	81.185516
109.099556	37.484863
111.0308	2714.807861
111.089088	38.937305
143.072601	364.878174
156.07933	2788.137939
156.150726	79.789131
169.088242	239.393036
170.058212	1369.010132
171.058746	54.96067
171.067535	1827.660889
184.075241	1855.051758
185.071228	93.386871
196.07373	75.931
212.071426	7401.182129
213.212051	54.813389
216.102753	3867.151367
228.103134	497.752594
244.09848	6854.921875
272.035492	45.587982
272.069946	72.379929
272.094513	60174.101562
272.11438	179.88089
272.611053	23.467623
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433426
PEPMASS=272.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_(R)-(-)-methyl mandelate [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=O)[C@H](OC(=O)c1ccncc1)c1ccccc1
INCHI=InChI=1S/C15H13NO4/c1-19-15(18)13(11-5-3-2-4-6-11)20-14(17)12-7-9-16-10-8-12/h2-10,13H,1H3/t13-/m1/s1
INCHIAUX=MSETYZHXDIIBTF-CYBMUJFWSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433426
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433426
SCANS=7186
50.015133	121.618919
51.023426	693.447632
51.027176	57.31554
52.018246	70.92746
52.033318	85.626709
53.038792	325.358826
61.006912	84.735237
65.039146	268.863098
67.041153	128.12442
75.023109	37.330173
77.015175	42.539806
77.038727	20176.212891
77.04911	79.51046
78.033447	349.46875
78.046204	1128.915405
79.041656	11027.624023
79.046417	108.943542
79.054131	130.159607
80.037743	85.991707
80.055321	32.768063
81.034157	63.211201
82.06694	69.873169
90.046959	119.870461
91.040443	81.408691
91.054581	31708.199219
91.064423	69.749962
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93.07016	6986.035645
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103.052307	129.885086
104.048943	62.127674
105.032913	6900.559082
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106.041245	705.953613
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110.059334	2435.074463
115.053329	179.330566
118.040398	58.113491
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120.790367	46.957863
120.810333	63.976875
120.993347	52.193157
121.007988	23.292274
121.046402	114.915169
121.051422	69.782097
121.054924	166.016724
121.063751	135189.390625
121.077217	676.840759
121.354172	150.495758
121.367722	174.480179
121.942459	27.115181
122.015022	19.019857
122.052162	19.919371
123.895218	37.233803
124.000038	43.235622
124.025246	21.749928
124.038223	34129.449219
124.051071	122.24295
125.035027	103.886665
134.034607	182.646744
138.053864	11826.808594
138.063599	44.353073
139.04982	91.554825
141.068054	437.006714
149.058609	22352.164062
154.064163	33.922661
167.072617	1872.004517
167.086029	45.192535
169.087433	4329.959473
169.096497	63.571465
184.072876	109.972702
194.059845	62.3022
196.075836	2107.555176
212.07132	1037.58252
240.067657	49.784756
244.095947	63.344654
272.094543	34165.03125
273.035583	56.132008
273.113556	51.019775
785.575317	23.790609
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433427
PEPMASS=288.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccncc1
INCHI=InChI=1S/C15H13NO5/c1-19-12-7-10(9-17)8-13(20-2)14(12)21-15(18)11-3-5-16-6-4-11/h3-9H,1-2H3
INCHIAUX=AUFFAXGCDLIDIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433427
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433427
SCANS=7188
50.015057	259.440552
51.023602	510.826508
52.016956	54.256424
52.031204	1210.587524
64.69014	26.882534
67.042557	101.213936
76.879196	51.903767
78.033859	6435.159668
78.987907	50.861042
79.001419	68.060936
79.014641	107.846336
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79.026695	106.744553
79.031555	184.846024
79.035378	80.891472
79.04171	130649.507812
79.052521	336.719086
79.197746	36.083504
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79.682655	27.885431
79.718292	30.63529
80.038681	260.231995
80.050171	404.285126
93.056747	454.565979
93.070686	56.32106
95.036575	303.572784
96.042542	255.908508
96.045128	378.69632
105.684654	24.981482
106.028275	21444.230469
106.888985	27.622278
107.026695	91.217064
107.035812	23057.277344
111.030449	2714.768311
118.062347	88.421684
124.039116	252.957336
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141.051407	57.789017
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143.06749	58.310997
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146.054138	108.739105
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147.062088	73.946663
158.058914	130.650299
167.029694	98.501144
171.06546	153.487167
173.08316	77.450005
174.054413	105.863907
174.088882	84.600266
182.05571	137.65097
185.080811	63.817444
186.05484	145.455246
187.058823	137.488358
188.067886	128.070709
189.069992	29.139051
189.077621	145.581985
198.055161	41.17466
200.070694	225.109665
201.042511	57.510487
201.079651	159.542267
202.050049	281.898102
204.102264	352.013611
213.04541	41.936184
214.049866	126.305336
216.064987	178.678238
216.102127	179.366074
217.074738	454.661224
218.073883	102.064209
226.051376	31.458553
227.060059	30.933949
228.067734	349.869446
229.038635	85.396957
229.073654	285.91745
230.044556	39.461643
230.079208	185.136444
230.086044	48.791782
231.09201	88.507668
232.0979	693.394348
242.045883	81.687759
244.063232	349.142212
244.096802	175.383347
244.105942	59.777313
245.071121	745.246033
258.044922	58.284283
260.094025	2787.11792
272.060577	242.702347
273.06546	2182.644043
288.07724	160.003616
288.08963	27763.894531
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433428
PEPMASS=394.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_dehydroepiandrosterone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@H](OC(=O)c3ccncc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
INCHI=InChI=1S/C25H31NO3/c1-24-11-7-18(29-23(28)16-9-13-26-14-10-16)15-17(24)3-4-19-20-5-6-22(27)25(20,2)12-8-21(19)24/h3,9-10,13-14,18-21H,4-8,11-12,15H2,1-2H3/t18-,19-,20-,21-,24-,25-/m0/s1
INCHIAUX=MJGRKPJFTDKUAD-FYVXYBBASA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433428
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433428
SCANS=7189
45.033432	58.32349
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96.04438	4754.70166
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105.069382	227.199646
107.068504	339.578156
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124.038116	223113.09375
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124.286026	30.55978
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124.332924	562.055908
124.346855	649.706116
124.67469	48.1553
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125.110344	35.605366
125.228531	29.729645
127.147057	20.066364
131.085968	158.323578
133.084763	2647.218018
133.098343	149.343048
135.115463	160.947449
143.083755	329.809357
145.098145	331.815063
147.115158	360.440643
151.096436	301.382721
155.085831	88.869362
159.116501	324.094299
161.094482	176.079788
161.132248	328.171173
168.09346	69.454048
169.099915	109.433571
171.116135	197.614853
175.113159	51.124802
175.149155	195.048813
177.111191	536.403625
183.114822	154.168945
185.13266	84.591789
189.125092	164.842728
195.122421	3541.795166
197.130356	278.951508
203.144699	97.652962
213.163193	64.345177
215.144501	115.883316
227.180817	251.669632
229.19722	107.768265
253.196426	587.230835
254.198639	124.795784
271.20694	528.858826
394.241028	13667.933594
394.25528	21.761929
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433429
PEPMASS=326.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2,6-di-tert-butyl-4-methylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1cc(C(C)(C)C)c(OC(=O)c2ccncc2)c(C(C)(C)C)c1
INCHI=InChI=1S/C21H27NO2/c1-14-12-16(20(2,3)4)18(17(13-14)21(5,6)7)24-19(23)15-8-10-22-11-9-15/h8-13H,1-7H3
INCHIAUX=FKXJFFRPYMUTGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433429
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433429
SCANS=7190
30.475536	36.0
31.724516	26.0
43.055199	91.0
48.59779	37.0
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105.944344	48.0
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106.028496	941.950012
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106.887817	51.0
107.029655	128.0
107.042923	97.0
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107.955383	91.0
108.060997	28.0
111.0308	53.0
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121.060844	269.447144
121.065804	177.552872
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497.1315	39.0
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903.498962	24.0
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957.2052	27.0
1103.710815	26.0
1196.4552	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433431
PEPMASS=214.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_p-cresol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccc(OC(=O)c2ccncc2)cc1
INCHI=InChI=1S/C13H11NO2/c1-10-2-4-12(5-3-10)16-13(15)11-6-8-14-9-7-11/h2-9H,1H3
INCHIAUX=HASHJSBVPOQHGK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433431
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433431
SCANS=7192
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107.048424	219.778992
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111.030731	3032.455322
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124.038551	251.194916
140.91597	150.865784
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142.065628	92.191826
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156.079819	191.448608
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158.095383	9537.893555
167.068665	68.983337
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170.059631	661.143433
170.096542	1103.980225
171.067093	363.328766
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172.070572	124.876625
186.091202	7268.884277
214.072601	119.700462
214.087082	32155.287109
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433432
PEPMASS=87.0124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=NC=C1
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433432
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433432
SCANS=7193
31.989775	253.698914
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105.046104	113.032768
106.025703	51.445621
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107.059898	38305.039062
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108.056122	81.21907
108.060226	500.796021
108.07193	12.335108
108.16333	15.476929
109.074623	37.08223
121.075089	43.238472
122.083786	87.372574
122.981491	30.232443
123.075233	74.645767
123.081566	78.099213
123.090622	22470.705078
124.011131	25.164232
124.038361	9184.432617
124.0532	60.880772
124.087158	206.914032
124.099022	53.910412
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433434
PEPMASS=124.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O)C1=CC=NC=C1
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433434
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433434
SCANS=7195
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124.038544	207147.53125
124.052147	4858.597168
124.332809	699.836182
124.347252	860.14679
125.089539	186.035034
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433435
PEPMASS=240.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OC(CO)CCCCO)c1ccncc1
INCHI=InChI=1S/C12H17NO4/c14-8-2-1-3-11(9-15)17-12(16)10-4-6-13-7-5-10/h4-7,11,14-15H,1-3,8-9H2
INCHIAUX=NLQQNFGAEAJFHT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433435
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433435
SCANS=7196
53.002605	26.893291
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221.166367	80.612328
240.116699	23.989193
240.124237	176.054382
240.16539	33.674915
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433436
PEPMASS=194.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC=CCO)c1ccncc1
INCHI=InChI=1S/C10H11NO3/c12-7-1-2-8-14-10(13)9-3-5-11-6-4-9/h1-6,12H,7-8H2
INCHIAUX=UEXDARGZLFQDJA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433436
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433436
SCANS=7197
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1219.147583	28.0
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1272.974731	31.0
1295.181274	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433437
PEPMASS=240.125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCCC(O)CO)c1ccncc1
INCHI=InChI=1S/C12H17NO4/c14-9-11(15)3-1-2-8-17-12(16)10-4-6-13-7-5-10/h4-7,11,14-15H,1-3,8-9H2
INCHIAUX=DCRQQJKHPSCRBD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433437
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433437
SCANS=7198
22.051077	20.0
27.481958	21.0
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124.032532	67.0
124.03833	4074.369629
124.516487	43.0
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150.052612	65.0
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153.124817	43.0
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177.241013	25.0
183.081299	30.0
195.114594	167.626633
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430.818512	39.0
496.016846	27.0
506.773529	24.0
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601.505554	21.0
657.198975	23.0
672.757263	21.0
709.606628	27.0
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751.601196	31.0
794.638794	26.0
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912.897766	21.0
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963.442444	32.0
990.71698	21.0
1008.237244	21.0
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1134.284546	25.0
1188.438354	23.0
1216.565186	22.0
1269.787476	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433438
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_1,3-propanediol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCCO)c1ccncc1
INCHI=InChI=1S/C9H11NO3/c11-6-1-7-13-9(12)8-2-4-10-5-3-8/h2-5,11H,1,6-7H2
INCHIAUX=NPMXBIGZSRIGFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433438
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433438
SCANS=7200
31.990158	55.469196
37.007561	45.757526
38.003265	64.265129
38.015972	59.282993
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44.996929	68.291992
50.016052	65.23317
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53.039162	7364.34668
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54.033981	123.847404
66.033569	54.459396
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78.017548	17.071167
78.033913	9047.0
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79.035675	155.952621
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80.06179	60.34824
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106.030174	180.301819
118.351746	62.189178
123.914597	69.524124
123.942596	75.418198
123.971558	50.957729
123.990494	55.236073
124.001419	82.000244
124.014824	28.711035
124.02343	234.640564
124.026855	640.747009
124.031372	132.458649
124.03846	181178.75
124.052193	3682.503906
124.130852	38.865704
124.286079	36.870956
124.32515	41.422066
124.332939	542.403259
124.347031	577.52948
124.437027	35.981697
124.66227	18.866619
124.825356	26.089437
124.849609	24.188507
124.941292	18.652246
125.035568	284.499512
125.42894	24.233801
134.940536	55.349308
146.958603	24.632105
182.080902	2004.683716
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433439
PEPMASS=300.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)c1ccncc1
INCHI=InChI=1S/C14H21NO6/c16-5-6-18-7-8-19-9-10-20-11-12-21-14(17)13-1-3-15-4-2-13/h1-4,16H,5-12H2
INCHIAUX=SFRKYIUXEZNTJX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433439
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433439
SCANS=7201
38.002903	72.097496
43.018177	458.285004
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50.015392	718.496338
51.023052	2456.346436
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68.050255	795.507507
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149.05928	47.460724
149.918106	35.977482
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149.953339	89.084618
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150.009354	65.263939
150.016632	79.40258
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150.053955	354746.96875
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150.271255	99.441025
150.326401	177.477448
150.340134	78.685349
150.37796	1225.637085
150.393631	980.616333
150.698914	31.335983
150.781921	31.539385
150.809509	34.385803
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151.144897	29.013887
151.272781	28.121483
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168.064468	1328.376343
194.081741	610.010498
212.092346	9752.875
214.918152	51.439835
238.108566	753.577942
239.111588	148.497101
256.119965	2880.636963
282.052948	108.291222
300.147888	26440.775391
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433441
PEPMASS=248.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1cc(=O)c(O)co1)c1ccncc1
INCHI=InChI=1S/C12H9NO5/c14-10-5-9(17-7-11(10)15)6-18-12(16)8-1-3-13-4-2-8/h1-5,7,15H,6H2
INCHIAUX=WRMQPBYFTLYWBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433441
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433441
SCANS=7204
39.02354	454.382324
41.038132	241.841232
51.023262	99.278519
53.038906	440.397369
67.017815	2533.431885
69.033028	1549.490845
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78.033905	2578.743408
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124.955238	93.923004
125.022179	51916.339844
248.057526	3253.810303
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433442
PEPMASS=214.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1ccccc1)c1ccncc1
INCHI=InChI=1S/C13H11NO2/c15-13(12-6-8-14-9-7-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2
INCHIAUX=VXDBNGYOQMIPAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433442
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433442
SCANS=7205
37.007923	204.646606
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155.06131	48.915409
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168.080048	3463.315674
170.083267	130.132019
170.095596	7724.73877
213.017517	39.727684
214.065308	52.196384
214.087219	43033.730469
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433443
PEPMASS=288.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_D-Mannitol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(O[C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1
INCHI=InChI=1S/C12H17NO7/c14-5-8(16)10(17)11(18)9(6-15)20-12(19)7-1-3-13-4-2-7/h1-4,8-11,14-18H,5-6H2/t8-,9-,10-,11-/m1/s1
INCHIAUX=RPWPSSSVACJYCD-GWOFURMSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433443
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433443
SCANS=7206
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1080.695679	27.0
1137.473511	28.0
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1216.124756	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433444
PEPMASS=216.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_hydroquinone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1ccc(O)cc1)c1ccncc1
INCHI=InChI=1S/C12H9NO3/c14-10-1-3-11(4-2-10)16-12(15)9-5-7-13-8-6-9/h1-8,14H
INCHIAUX=UXJBVCFKPWEGCE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433444
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433444
SCANS=7207
37.007259	169.181198
50.015324	1239.401489
51.022854	1374.24353
51.025768	276.087006
51.028881	109.394943
52.031246	5521.733887
65.038879	417.07254
66.034477	258.228333
67.040215	148.300751
78.033722	10101.47168
78.9674	53.778996
78.977409	42.445641
78.992577	99.431183
78.997162	166.307999
79.000687	123.684799
79.01239	132.184769
79.017441	60.318832
79.02375	71.521751
79.030418	593.711304
79.035507	641.254578
79.041832	332426.90625
79.052475	5727.990723
79.116837	38.351444
79.276909	1011.503845
79.288223	1242.895264
79.40033	49.48188
79.664024	56.06522
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79.806381	24.934782
80.037834	788.666626
90.047363	148.913055
93.056664	99.329727
95.034698	430.681152
95.037987	401.008453
96.043831	1157.846924
103.053207	87.771736
104.048294	185.681168
106.02829	19913.445312
107.035828	25466.134766
107.121246	24.289854
108.03331	154.786255
110.036057	297.935852
111.030441	3354.801025
117.055069	237.065155
130.06427	608.200806
132.079407	340.329712
143.074051	101.884087
159.067291	152.297119
160.075027	2591.639404
172.074753	282.872986
188.069717	4497.083984
216.066422	25409.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433445
PEPMASS=286.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=isonicotinic-acid_D(+)-galactose [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COC(=O)c1ccncc1
INCHI=InChI=1S/C12H15NO7/c14-5-8(15)10(17)11(18)9(16)6-20-12(19)7-1-3-13-4-2-7/h1-5,8-11,15-18H,6H2/t8-,9+,10+,11-/m0/s1
INCHIAUX=WSAUHESQOJESOO-ZDCRXTMVSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433445
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433445
SCANS=7208
69.033958	24.599979
78.034164	114.491234
80.049583	672.202515
80.056519	28.512188
83.55677	13.025226
85.028786	21.169106
96.04409	1031.348022
100.093369	16.700027
106.028297	35.663815
123.806793	16.921459
124.029152	45.612137
124.03804	12304.483398
124.043762	153.513123
124.049065	47.067238
125.042183	50.508415
127.036278	17.028311
129.099411	11.136991
169.945877	36.379883
195.999832	25.24687
226.072418	21.873804
286.085846	10.100937
286.094666	1001.045654
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433446
PEPMASS=403.308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=malonic-acid_chimyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CC(=O)O
INCHI=InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-19-20(18-23)28-22(26)17-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)/t20-/m0/s1
INCHIAUX=KFRUUALSOUZQMW-FQEVSTJZSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433446
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433446
SCANS=7209
26.831133	21.0
30.186588	23.0
31.539875	26.0
33.521107	27.0
33.678387	27.0
35.017578	21.0
67.595421	29.0
68.653282	21.0
81.14798	26.0
94.527222	21.0
102.130844	102.0
114.285797	21.0
115.828835	23.0
163.263214	22.0
203.736206	25.0
220.144272	23.0
279.242035	87.0
309.793213	23.0
323.622162	21.0
340.077881	24.0
350.114532	23.0
356.296631	75.0
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403.259705	65.0
403.269623	65.0
407.353363	27.0
431.947357	21.0
436.412476	31.0
514.611023	23.0
543.258789	25.0
586.292664	26.0
608.196106	26.0
608.656067	24.0
618.741211	31.0
627.687378	21.0
630.69696	21.0
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638.633728	23.0
684.923401	21.0
686.721802	24.0
687.958252	21.0
733.253235	27.0
752.036194	22.0
791.430664	26.0
824.65094	22.0
827.92395	35.0
884.197144	22.0
948.784668	29.0
952.669556	21.0
960.894348	23.0
996.468933	22.0
999.626465	25.0
1016.102051	21.0
1149.751831	35.0
1184.505859	28.0
1221.721558	24.0
1241.36377	21.0
1244.163696	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433448
PEPMASS=223.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_4-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C/C(C=O)=C\C=COC(=O)c1cccs1
INCHI=InChI=1S/C11H10O3S/c1-9(8-12)4-2-6-14-11(13)10-5-3-7-15-10/h2-8H,1H3/b6-2?,9-4+
INCHIAUX=UQKXGGRKKJQFRV-FTGLQJAXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433448
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433448
SCANS=7212
25.323429	35.0
25.490036	25.0
39.022427	79.0
42.585121	31.0
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77.038689	2260.491699
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103.051842	101.0
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165.053391	643.375
165.077011	98.0
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180.859695	25.0
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208.122253	84.0
211.38176	27.0
223.114044	54.0
223.122894	96.0
224.096695	81.0
227.021896	32.0
238.059128	29.0
244.434402	34.0
267.18222	24.0
275.579071	28.0
285.082886	31.0
287.14743	26.0
302.96759	24.0
334.388031	24.0
380.619904	24.0
382.877258	29.0
403.154907	33.0
524.375732	26.0
609.731812	31.0
618.004395	29.0
628.809509	29.0
637.10553	24.0
711.283508	45.0
738.062805	24.0
810.610901	29.0
834.389038	25.0
843.882507	34.0
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900.496338	25.0
967.773621	27.0
998.569885	27.0
1062.37793	25.0
1144.28479	33.0
1150.671631	27.0
1217.100342	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433449
PEPMASS=405.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_cinchonine [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12
INCHI=InChI=1S/C24H24N2O2S/c1-2-16-15-26-12-10-17(16)14-21(26)23(28-24(27)22-8-5-13-29-22)19-9-11-25-20-7-4-3-6-18(19)20/h2-9,11,13,16-17,21,23H,1,10,12,14-15H2/t16-,17-,21-,23-/m0/s1
INCHIAUX=AUNGOGZQBOMHHB-PUEVPBCXSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433449
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433449
SCANS=7214
53.038322	177.377975
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221.118454	295.660858
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405.143188	160.928177
405.166992	101823.796875
405.192047	763.58905
405.724091	292.843567
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433451
PEPMASS=263.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)c2cccs2)cc1O
INCHI=InChI=1S/C13H10O4S/c1-8(14)10-5-4-9(7-11(10)15)17-13(16)12-3-2-6-18-12/h2-7,15H,1H3
INCHIAUX=HDBXIKSOYGDPRB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433451
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433451
SCANS=7217
37.006962	99.712135
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44.980137	53.022972
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73.046211	36.754051
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131.085159	41.380959
135.083542	77.839783
263.037415	171.576492
263.056519	38.83152
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433452
PEPMASS=163.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1cccs1
INCHI=InChI=1S/C9H13NO2S/c1-9(2,10)6-12-8(11)7-4-3-5-13-7/h3-5H,6,10H2,1-2H3
INCHIAUX=GMNSDXFLAFRKQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433452
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433452
SCANS=7218
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168.96347	69.0
170.04248	48.0
172.073608	100.0
173.133942	43.0
181.08667	88.0
181.11441	199.0
182.059875	70.0
182.065201	113.0
192.540039	33.0
199.970612	82.0
200.126923	60.0
201.064606	55.0
235.656815	29.0
524.5271	36.0
669.213989	33.0
722.860901	36.0
895.2724	32.0
923.942017	33.0
1185.378052	30.0
1273.542358	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433453
PEPMASS=200.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)c1cccs1
INCHI=InChI=1S/C9H13NO2S/c1-9(2,10)6-12-8(11)7-4-3-5-13-7/h3-5H,6,10H2,1-2H3
INCHIAUX=GMNSDXFLAFRKQB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433453
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433453
SCANS=7219
29.003298	85.0
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111.513008	31.0
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115.99247	44.0
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120.954765	55.0
122.949554	860.29425
122.958496	88.0
128.016998	6505.018555
128.063828	33.0
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135.943527	48.0
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137.044342	64.0
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140.055649	65.0
140.958664	1360.587891
140.974899	87.0
141.950058	92.0
144.040695	73.0
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149.095505	104.0
150.870499	30.0
150.956985	141.0
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154.13533	153.0
156.318954	30.0
157.088409	73.0
158.956253	66.0
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168.044525	116.0
168.96347	69.0
170.04248	48.0
172.073608	100.0
173.133942	43.0
181.08667	88.0
181.11441	199.0
182.059875	70.0
182.065201	113.0
192.540039	33.0
199.970612	82.0
200.126923	60.0
201.064606	55.0
235.656815	29.0
524.5271	36.0
669.213989	33.0
722.860901	36.0
895.2724	32.0
923.942017	33.0
1185.378052	30.0
1273.542358	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433454
PEPMASS=233.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_2-ethylphenol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCc1ccccc1OC(=O)c1cccs1
INCHI=InChI=1S/C13H12O2S/c1-2-10-6-3-4-7-11(10)15-13(14)12-8-5-9-16-12/h3-9H,2H2,1H3
INCHIAUX=RGCFWNWSPJXMIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433454
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433454
SCANS=7221
30.765818	76.0
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111.078857	132.0
111.091431	92.0
111.09893	80.0
111.162979	81.0
111.236076	383.0
111.247475	137.0
111.262177	489.613068
111.269249	2064.0
111.278236	1792.422852
111.28286	1201.577148
111.613045	81.0
111.963669	125.0
111.986748	209.0
117.070076	166.0
120.046066	79.0
121.013359	79.0
124.082443	88.0
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133.09079	91.0
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145.065582	102.0
151.024429	84.0
152.082367	87.0
157.065842	149.0
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174.1259	96.0
175.111557	95.0
175.148117	70.0
176.043716	126.0
176.094772	87.0
176.11441	101.0
177.054489	100.0
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187.055405	78.0
192.091232	113.0
205.051147	299.0
216.087097	70.0
224.061234	94.0
231.070145	82.0
232.088165	122.0
232.11673	73.0
234.088684	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433457
PEPMASS=293.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1cccs1
INCHI=InChI=1S/C14H12O5S/c1-17-10-6-9(8-15)7-11(18-2)13(10)19-14(16)12-4-3-5-20-12/h3-8H,1-2H3
INCHIAUX=APMSGBUKKMZVSP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433457
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433457
SCANS=7226
39.022427	1323.836792
44.979286	137.589417
55.01667	93.250359
82.994667	11201.719727
83.010345	54.659836
91.054474	62.063297
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111.003242	5822.316406
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111.614204	45.507637
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123.045273	84.770851
149.024323	163.602951
155.071442	58.872787
163.114197	38.074867
181.049942	92.254723
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433459
PEPMASS=381.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_estrone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=C[C@]12CC[C@@H]3c4ccc(OC(=O)c5cccs5)cc4CC[C@H]3[C@@H]1CCC2=O
INCHI=InChI=1S/C23H24O3S/c1-23-11-10-17-16-7-5-15(26-22(25)20-3-2-12-27-20)13-14(16)4-6-18(17)19(23)8-9-21(23)24/h2-3,5,7,12-13,17-19H,4,6,8-11H2,1H3/t17-,18-,19+,23+/m1/s1
INCHIAUX=CMRKRPVETWSKQY-GBPOLFSSSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433459
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433459
SCANS=7229
22.202583	26.0
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338.207611	81.0
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363.14505	301.151367
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380.252319	84.0
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691.466858	33.0
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907.91925	34.0
1166.465332	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433461
PEPMASS=129.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(C1=CC=CS1)O
INCHI=InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
INCHIAUX=QERYCTSHXKAMIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433461
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433461
SCANS=7231
29.012663	343.672119
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112.153412	26.754286
129.000153	1160.334595
129.101288	48.134468
129.10524	63.87862
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433462
PEPMASS=245.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_1,2,6-trihydroxyhexane [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCC(O)CCCCO)c1cccs1
INCHI=InChI=1S/C11H16O4S/c12-6-2-1-4-9(13)8-15-11(14)10-5-3-7-16-10/h3,5,7,9,12-13H,1-2,4,6,8H2
INCHIAUX=OHASRQYKNXMXIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433462
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433462
SCANS=7232
58.064388	112.703415
77.038162	232.703415
84.079941	467.160156
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110.989471	1046.587402
110.993965	189.561615
134.941635	88.049973
267.067688	169.402664
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433463
PEPMASS=305.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)c1cccs1
INCHI=InChI=1S/C13H20O6S/c14-3-4-16-5-6-17-7-8-18-9-10-19-13(15)12-2-1-11-20-12/h1-2,11,14H,3-10H2
INCHIAUX=GBBYDMCRMZWJKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433463
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433463
SCANS=7234
55.054054	153.428741
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135.116257	111.154579
145.123795	71.488098
149.129822	54.571266
259.24408	191.439636
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433466
PEPMASS=219.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_benzyl alcohol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCc1ccccc1)c1cccs1
INCHI=InChI=1S/C12H10O2S/c13-12(11-7-4-8-15-11)14-9-10-5-2-1-3-6-10/h1-8H,9H2
INCHIAUX=XEAATKLXMMFXDN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433466
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433466
SCANS=7238
28.540205	25.0
30.314339	21.0
31.880701	33.0
33.551071	55.0
39.02248	341.0
40.31686	25.0
46.539379	27.0
50.067654	25.0
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66.187828	25.0
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82.993912	1138.0
92.652008	27.0
98.989876	300.838715
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110.238251	21.0
110.802521	132.0
110.910553	23.0
110.981224	70.0
110.990585	21296.605469
111.002014	56.0
111.006172	103.0
111.072716	46.0
111.283897	28.0
112.097229	34.0
112.457916	38.0
133.675339	23.0
140.99324	168.0
141.001831	44.0
175.452499	22.0
185.533646	25.0
194.271698	28.0
251.982849	29.0
258.328156	27.0
294.966339	25.0
320.565308	25.0
356.223541	23.0
371.765564	21.0
404.830566	29.0
436.128784	27.0
440.95932	21.0
469.228668	28.0
471.38327	29.0
476.301361	43.0
485.368195	22.0
520.983154	26.0
543.410706	27.0
563.166931	22.0
642.701416	22.0
667.267822	21.0
701.212158	22.0
702.503418	21.0
759.952515	21.0
772.704346	24.0
774.963135	22.0
823.109009	46.0
829.601685	21.0
840.493469	26.0
871.403259	25.0
1003.014465	23.0
1028.661499	23.0
1057.899658	31.0
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1111.955688	21.0
1117.354614	33.0
1128.698608	28.0
1133.128052	29.0
1144.37146	29.0
1262.230103	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433467
PEPMASS=253.018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(Oc1coc(CO)cc1=O)c1cccs1
INCHI=InChI=1S/C11H8O5S/c12-5-7-4-8(13)9(6-15-7)16-11(14)10-2-1-3-17-10/h1-4,6,12H,5H2
INCHIAUX=VSPISKPXLJSPLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433467
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433467
SCANS=7239
29.420361	30.839666
38.015011	154.863235
39.0228	911.266724
41.038204	345.871796
42.010063	83.903557
52.030518	188.658829
53.002121	78.789352
55.019428	91.829063
59.012268	217.048096
67.016792	1213.663574
67.052887	31.320173
69.033081	1959.89978
73.010124	101.956268
79.017738	83.980751
80.025757	194.139359
80.060799	42.42458
81.033241	170.368179
82.994545	1931.88916
84.958321	242.188797
85.010468	1514.801392
85.025665	105.111069
87.007225	125.168434
91.054802	63.365208
95.012718	59.690929
97.012215	102.840126
97.028984	11136.550781
98.990944	339.94577
105.070129	68.435814
109.027176	80.98172
110.007515	601.052124
110.023552	352.672546
110.977074	60.103016
110.990555	47762.222656
122.957443	76.324127
122.963203	77.636612
123.026794	67.285767
125.023804	16291.47168
126.025154	572.574341
129.000732	2310.813721
138.036346	393.952118
138.054352	284.013
139.113876	48.656826
141.018265	425.487244
143.033447	853.314636
149.134048	28.560614
156.111771	68.805397
166.948013	303.084381
181.06221	111.180969
190.96666	48.872288
191.008926	56.160206
194.906036	238.288956
194.987869	117.032578
200.928909	79.172737
209.091431	627.295532
235.010406	153.010406
253.01825	9834.083984
254.152649	199.057724
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433469
PEPMASS=233.027
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=thiphene-2-carboxylic-acid_3-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=Cc1cccc(OC(=O)c2cccs2)c1
INCHI=InChI=1S/C12H8O3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1-8H
INCHIAUX=MRHAYCPNBNXLKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433469
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433469
SCANS=7242
23.909485	14.137177
37.0065	135.839081
37.008747	126.148544
38.0145	173.753815
39.022617	2170.211182
40.969353	46.716061
44.97924	178.735275
53.001297	169.634583
54.009003	92.377235
55.017376	27.235498
56.962814	97.683029
56.979275	121.917831
58.959904	165.952118
68.978767	124.129532
70.994171	61.520061
71.951622	68.167259
77.039093	56.495167
80.979263	34.399429
82.994751	13965.487305
83.000328	86.82103
83.005821	41.377289
84.959465	839.864868
85.964371	52.064369
96.926781	218.405899
96.930725	112.514801
98.990326	3209.783203
101.060143	126.445572
105.035149	23.546022
107.085693	65.359497
109.064575	48.710167
110.812958	35.35297
110.855057	33.708675
110.878403	52.490364
110.904381	39.355457
110.91243	72.700439
110.921005	89.919357
110.937874	78.469772
110.956284	52.959801
110.967751	35.393684
110.977295	283.196136
110.983528	129.494476
110.990578	221253.703125
111.002747	1537.972412
111.07785	23.317574
111.140175	67.190903
111.155846	39.388874
111.231262	24.356571
111.269669	269.378174
111.426971	34.801563
111.513443	24.068094
111.576126	18.755857
111.58992	25.565123
111.659897	30.159077
111.682892	26.704689
111.707428	23.593277
111.918068	26.448473
111.975159	52.775997
112.081009	37.181072
112.98616	1597.287964
115.052956	57.896
118.086678	34.924908
118.909782	40.50618
119.086578	95.252319
140.917786	1009.43988
143.08313	64.970566
145.100784	36.144272
147.116577	53.639133
158.926514	55.59647
170.926285	64.118828
171.024704	109.842117
243.275116	16.46163
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433470
PEPMASS=209.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_2-methyl-2-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(C)OC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C12H16O3/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7,13H,8H2,1-3H3
INCHIAUX=NNGDLOYUAYPSNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433470
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433470
SCANS=7243
25.595953	24.0
37.344234	23.0
53.066029	29.0
55.994022	32.0
82.271683	32.0
93.294289	29.0
104.049187	96.0
104.503593	21.0
105.034821	160.0
106.737457	27.0
109.030983	79.0
112.498108	54.0
115.004654	122.0
128.839096	29.0
138.130142	69.0
140.628601	26.0
154.097931	102.0
155.049805	30.0
160.413757	20.0
169.091675	39.0
177.452408	21.0
185.216476	23.0
185.745911	22.0
211.40889	25.0
254.939362	35.0
259.881653	27.0
261.355103	22.0
330.536621	25.0
349.245331	22.0
372.660461	25.0
429.642365	21.0
472.528168	20.0
483.505463	21.0
497.747192	30.0
513.547546	22.0
528.376282	21.0
559.439575	21.0
561.897278	22.0
566.608154	36.0
602.343811	25.0
612.779541	27.0
743.164795	25.0
771.62262	28.0
777.628113	20.0
778.66571	21.0
783.941467	20.0
788.988342	23.0
883.996704	25.0
1011.283997	31.0
1067.797485	25.0
1224.282349	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433471
PEPMASS=224.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)C(O)c1ccccc1
INCHI=InChI=1S/C12H17NO3/c1-12(2,13)8-16-11(15)10(14)9-6-4-3-5-7-9/h3-7,10,14H,8,13H2,1-2H3
INCHIAUX=MVQVTAISIXWNEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433471
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433471
SCANS=7244
56.048111	90.049614
58.063976	789.899841
78.041382	96.001442
84.080101	226.366577
88.07515	406.698151
91.053978	760.646851
105.034622	131.05394
109.066803	85.620422
116.050941	64.906548
123.092392	727.92157
132.080536	235.616089
146.095642	582.862183
149.059219	84.617538
206.117737	157.181122
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433472
PEPMASS=224.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)(N)COC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C12H17NO3/c1-12(2,13)8-16-11(15)7-9-3-5-10(14)6-4-9/h3-6,14H,7-8,13H2,1-2H3
INCHIAUX=UUQGNHCKDZHUCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433472
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433472
SCANS=7245
39.023834	22.812395
41.038876	26.821589
43.017799	10.693139
50.014671	11.46761
51.022346	79.984406
51.024517	65.936394
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60.079605	72.780647
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123.044937	48.857555
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124.121834	16.493019
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134.01474	13.516402
135.044724	33.361004
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135.11647	34.811226
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137.03537	12.744807
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137.09584	27.790043
145.098434	10.971317
147.045288	51.624008
149.059464	213.631897
150.089172	14.783401
152.144653	52.287647
153.068893	10.416348
164.041245	22.638142
164.071564	11.576908
165.020721	17.703123
165.054138	1576.790283
165.068115	19.057945
165.093994	19.686552
169.068588	13.758877
178.151642	16.570623
179.125031	16.53694
183.033401	23.797611
188.971283	47.607018
192.064438	32.414494
193.10025	11.962941
193.122894	16.235756
194.093292	12.881732
223.111481	17.153862
223.131393	22.537155
223.172058	16.824156
224.093521	46.980251
224.128662	654.440308
224.150711	17.702703
224.162308	14.759664
225.113876	21.841528
225.149307	15.000711
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433474
PEPMASS=221.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=4-hydroxyphenylacetic-acid_3-methyl-2-buten-1-ol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(C)=CCOC(=O)Cc1ccc(O)cc1
INCHI=InChI=1S/C13H16O3/c1-10(2)7-8-16-13(15)9-11-3-5-12(14)6-4-11/h3-7,14H,8-9H2,1-2H3
INCHIAUX=AEVMJNNHTYJZMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433474
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433474
SCANS=7247
37.155743	73.0
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118.043144	75.0
119.049782	338.567902
119.084335	152.00946
119.087563	218.99054
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165.126419	56.0
173.131241	63.0
175.103638	59.0
175.111679	389.0
176.081589	113.0
177.093765	71.0
178.09816	325.167908
179.070053	140.0
179.106537	4900.0
179.11496	56.0
180.112534	300.706238
188.089005	53.0
190.133743	71.0
193.085159	159.0
193.123123	339.755768
206.108582	56.0
220.17897	82.0
221.11702	4366.522949
221.160614	63.0
222.130524	75.0
222.148178	98.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433476
PEPMASS=293.212
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_2-decanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCCC(C)OC(=O)C(O)c1ccccc1
INCHI=InChI=1S/C18H28O3/c1-3-4-5-6-7-9-12-15(2)21-18(20)17(19)16-13-10-8-11-14-16/h8,10-11,13-15,17,19H,3-7,9,12H2,1-2H3
INCHIAUX=LURRNTNOQUBZCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433476
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433476
SCANS=7249
32.019211	24.0
35.260765	23.0
40.061844	21.0
40.209991	27.0
58.06461	60.0
59.049911	25.0
69.06913	84.0
73.428543	21.0
81.839989	26.0
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86.09536	99.0
93.071396	78.0
94.06691	107.0
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102.918999	25.0
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115.038681	159.0
116.050278	113.0
143.083344	130.0
144.098907	23.0
149.023361	75.0
151.083969	65.0
157.051361	100.0
169.404861	21.0
170.37323	27.0
170.415726	24.0
171.585938	33.0
182.244827	23.0
197.056671	92.0
197.06221	38.0
205.005173	50.0
209.60939	29.0
211.144989	107.0
219.009262	59.0
225.948227	29.0
234.698959	27.0
257.189331	38.0
257.488464	22.0
265.554321	30.0
272.816437	24.0
275.178131	47.0
291.826477	24.0
293.176514	72.0
293.210205	384.799988
293.220947	104.0
323.284882	29.0
330.341095	22.0
363.083313	27.0
392.849182	32.0
405.718567	21.0
527.091125	25.0
556.384277	21.0
601.21344	21.0
620.141052	21.0
636.028259	31.0
664.035217	31.0
686.533325	25.0
691.262024	23.0
787.528442	23.0
799.576904	20.0
806.651001	23.0
830.660156	22.0
865.25415	21.0
1077.553101	21.0
1084.478882	21.0
1094.267822	27.0
1098.393799	21.0
1109.128906	21.0
1175.785522	22.0
1220.401611	21.0
1253.70752	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433479
PEPMASS=250.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_2-hydroxy-4-methoxybenzaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1ccc(C=O)c(OC(=O)C(O)c2ccccc2)c1
INCHI=InChI=1S/C16H14O5/c1-20-13-8-7-12(10-17)14(9-13)21-16(19)15(18)11-5-3-2-4-6-11/h2-10,15,18H,1H3
INCHIAUX=KMXLFYSRWHOUOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433479
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433479
SCANS=7253
23.211237	23.0
24.758301	25.0
31.816864	35.0
40.03125	23.0
40.273834	23.0
45.101643	31.0
46.98082	34.0
54.32185	27.0
56.934124	86.0
56.946781	23.0
56.963909	78.0
67.190338	23.0
76.228775	24.0
80.42514	111.0
91.312027	24.0
96.323509	24.0
99.793976	27.0
101.035828	37.0
101.932404	23.0
107.474709	23.0
111.653084	25.0
121.063713	49.0
129.018936	130.0
135.081268	80.0
136.1026	25.0
144.995819	379.0
145.172745	24.0
147.030243	104.0
156.705353	23.0
160.990677	83.9086
161.954468	32.0
162.021011	26.0
172.747192	32.0
194.118927	55.0
201.83606	24.0
202.214722	25.0
204.381226	23.0
209.049805	27.0
223.646332	26.0
235.155701	72.0
240.132568	29.0
242.264145	23.0
252.696136	23.0
263.801392	23.0
276.257843	26.0
279.257294	36.0
295.923218	26.0
296.359589	34.0
299.250854	26.0
315.053101	32.0
327.110352	23.0
330.525848	37.0
357.452087	29.0
369.863983	24.0
379.554474	27.0
381.935913	25.0
408.982269	27.0
416.734344	28.0
427.751984	53.0
428.303894	33.0
442.365295	31.0
477.751953	26.0
486.867432	32.0
487.076447	24.0
512.519531	29.0
512.8703	32.0
526.577087	23.0
542.997742	24.0
544.249146	35.0
546.410339	23.0
558.070496	23.0
568.316833	23.0
575.326538	25.0
598.053223	27.0
604.517883	27.0
638.451721	29.0
669.525696	48.0
676.341675	36.0
695.647888	31.0
700.329468	30.0
707.47583	41.0
755.824768	28.0
761.354736	25.0
763.588745	27.0
791.77594	24.0
812.203308	34.0
814.01239	29.0
831.285889	29.0
844.408936	27.0
846.494629	33.0
1041.896484	25.0
1054.039917	27.0
1063.668335	26.0
1085.154785	29.0
1136.17334	27.0
1150.010132	25.0
1180.397827	27.0
1189.217529	27.0
1205.341431	28.0
1254.797852	25.0
1261.63623	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433481
PEPMASS=329.164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=O=C(OCCOCCOCCOCCO)C(O)c1ccccc1
INCHI=InChI=1S/C16H24O7/c17-6-7-20-8-9-21-10-11-22-12-13-23-16(19)15(18)14-4-2-1-3-5-14/h1-5,15,17-18H,6-13H2
INCHIAUX=HBPYSBWDMQMDBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433481
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433481
SCANS=7256
25.552542	24.0
56.828453	25.0
69.129822	26.0
71.050323	110.0
82.244827	24.0
107.088402	67.0
129.019455	92.0
164.125076	21.0
177.931137	21.0
199.487976	26.0
199.517242	21.0
209.072617	29.0
266.255829	73.0
282.815277	20.0
310.310944	58.0
312.332153	79.0
329.215881	40.0
348.204315	25.0
350.553833	21.0
353.838654	25.0
376.422028	23.0
400.005463	31.0
404.652069	21.0
414.752838	39.0
423.835785	24.0
445.206451	23.0
478.502686	29.0
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511.793854	30.0
528.144958	21.0
579.08844	21.0
592.612427	21.0
798.993958	23.0
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908.650635	27.0
958.651367	30.0
1054.203247	26.0
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1171.020142	30.0
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1218.561768	21.0
1224.838135	33.0
1272.643066	27.0
1278.700684	25.0
1294.665527	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433483
PEPMASS=153.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=mandelic-acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=OC(C1=CC=CC=C1)C(O)=O
INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
INCHIAUX=IWYDHOAUDWTVEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433483
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433483
SCANS=7258
39.023663	190.885559
43.017693	2928.793457
50.015759	106.191925
51.022465	789.657471
51.026031	31.204258
53.002281	96.893463
53.038033	216.327347
62.981804	43.224205
65.03688	56.209263
68.996368	356.322021
70.94072	46.334511
70.980278	39.676781
77.023567	30.373005
77.038216	5280.790527
79.054008	907.868835
91.054085	78.557426
93.03347	236.573532
107.050522	6013.920898
111.045753	180.803558
134.993759	45.473621
135.044495	2710.145996
135.064026	47.660305
153.055069	1316.265259
153.07045	38.149933
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433484
PEPMASS=271.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_2′,4′-Dihydroxyacetophenone [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CC(=O)c1ccc(OC(=O)c2ccccc2C)cc1O
INCHI=InChI=1S/C16H14O4/c1-10-5-3-4-6-13(10)16(19)20-12-7-8-14(11(2)17)15(18)9-12/h3-9,18H,1-2H3
INCHIAUX=RNBIGQBICMBZKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433484
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433484
SCANS=7259
51.022221	277.884796
53.037174	222.350281
64.029533	133.494217
69.069809	91.70005
77.038567	8059.062012
77.046097	57.433315
79.053802	1042.814453
91.054855	304.072723
92.026024	2714.84082
92.030922	110.04982
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105.032211	622.817871
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120.016724	572.178345
121.060913	100.815353
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122.071442	127.772522
135.01712	56.122295
135.042419	33173.5
135.058121	43.827881
136.051941	110.233521
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149.057404	117.62204
152.062576	133.055359
153.067307	110.96125
165.05307	75.972321
165.069092	118.628082
168.054749	168.337189
172.087936	64.705589
182.068222	88.866631
183.079849	509.492249
196.049255	182.833084
211.075211	682.921997
215.105621	95.783089
271.100555	1390.558594
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433485
PEPMASS=235.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_1-hepatanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=CCCCCCCOC(=O)c1ccccc1C
INCHI=InChI=1S/C15H22O2/c1-3-4-5-6-9-12-17-15(16)14-11-8-7-10-13(14)2/h7-8,10-11H,3-6,9,12H2,1-2H3
INCHIAUX=RILXUMSPPJIGFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433485
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433485
SCANS=7260
39.023502	317.295502
41.038754	1491.578857
41.041584	146.393417
57.069893	4844.898438
57.075966	58.744789
67.053841	143.42186
67.988838	96.634109
77.039276	602.236755
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81.070946	163.277313
91.054764	1284.799438
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105.032066	68.949211
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105.070786	507.715576
107.048248	1611.074463
107.084976	221.885406
109.06382	142.455719
109.099861	164.005173
116.061127	156.639282
119.047844	54.395828
119.081711	181.773483
121.062187	82.157547
123.042824	3134.98584
131.082504	120.298164
131.085114	105.268227
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133.099426	100.242203
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137.091812	81.251297
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149.058853	58.714844
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161.131348	48.855465
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175.112747	87.510422
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179.106033	40484.425781
219.138596	2144.857666
235.17099	40494.132812
237.105682	29.825521
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433486
PEPMASS=291.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_3,4-dimethoxy-5-hydroxybenzaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COC(=COC(=O)c1ccccc1C)/C(=C\CC=O)OC
INCHI=InChI=1S/C16H18O5/c1-12-7-4-5-8-13(12)16(18)21-11-15(20-3)14(19-2)9-6-10-17/h4-5,7-11H,6H2,1-3H3/b14-9+,15-11?
INCHIAUX=HZZGPTXGZPFLKY-JUAPXQOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433486
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433486
SCANS=7261
84.958641	96.569244
98.984291	174.548828
135.041748	156.997162
140.9151	126.326447
203.915604	53.215683
205.001846	34.910809
214.91861	49.159359
291.12265	407.71051
291.129425	154.288605
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433487
PEPMASS=264.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_syringaldehyde [M+H-2H2O]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccccc1C
INCHI=InChI=1S/C17H16O5/c1-11-6-4-5-7-13(11)17(19)22-16-14(20-2)8-12(10-18)9-15(16)21-3/h4-10H,1-3H3
INCHIAUX=RLOGDTBJUOHFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433487
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433487
SCANS=7262
77.038254	156.328964
85.064507	99.667633
91.053444	203.658875
265.181	89.331734
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433489
PEPMASS=301.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_syringaldehyde [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccccc1C
INCHI=InChI=1S/C17H16O5/c1-11-6-4-5-7-13(11)17(19)22-16-14(20-2)8-12(10-18)9-15(16)21-3/h4-10H,1-3H3
INCHIAUX=RLOGDTBJUOHFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433489
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433489
SCANS=7264
50.015228	840.638672
51.023144	4025.817627
51.026623	75.638702
53.038456	3414.052246
55.017254	220.316727
61.007011	167.83638
62.015182	498.127411
63.022789	1635.669312
64.030479	1416.375488
74.014862	159.963943
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76.861191	67.586166
76.882713	101.94101
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77.038475	204460.625
77.049202	4539.407715
77.225357	73.543884
77.281807	683.236694
78.050278	76.517776
78.860405	65.055428
79.041878	73.957298
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81.032829	711.215515
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92.010681	63.863365
92.025925	77214.359375
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105.032768	17932.380859
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107.048096	7962.599121
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119.114517	89.001991
120.019165	20938.498047
120.033104	151.289825
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134.768295	87.189423
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134.82135	124.915916
134.837112	77.695961
134.843201	83.037521
134.855682	115.555466
134.866974	133.129745
134.874527	78.619499
134.883682	87.779388
134.890686	78.857292
134.89772	189.861221
134.903305	135.3125
134.910187	102.670662
134.921143	179.507996
134.924973	87.805763
134.940826	116.351562
134.945404	289.810272
134.952499	65.225594
134.955963	125.351662
134.958466	180.008072
134.961838	220.564499
134.967514	211.058411
134.97084	239.765091
134.977036	174.488602
134.980179	284.675507
134.986404	127.640793
134.99498	175.112503
135.001877	262.882812
135.00473	283.161316
135.012955	467.90564
135.019775	380.494629
135.024445	484.921875
135.027954	1731.079102
135.033508	7361.358887
135.042618	1751428.375
135.057114	119535.09375
135.074738	482.611481
135.093826	3617.327393
135.135956	827.751282
135.154419	1990.488159
135.206924	87.92952
135.215973	850.043335
135.232834	1219.651855
135.287201	142.771515
135.302048	959.827332
135.312866	2162.899902
135.325165	1003.821716
135.341461	840.840332
135.349655	6362.493164
135.358841	9966.954102
135.364716	546.874329
135.704391	63.924824
135.795593	63.922291
136.020721	98.965828
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433492
PEPMASS=208.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_2-amino-2-methyl-1-propanol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)OCC(C)(C)N
INCHI=InChI=1S/C12H17NO2/c1-9-6-4-5-7-10(9)11(14)15-8-12(2,3)13/h4-7H,8,13H2,1-3H3
INCHIAUX=WUAITMNLNBBBJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433492
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433492
SCANS=7268
44.013203	167.800491
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63.022469	323.027985
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72.043137	305.833954
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77.045364	57.549801
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100.073845	111.147423
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116.928947	160.144699
120.019318	881.224792
120.024422	119.468781
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121.026779	326.992706
128.938202	97.332008
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133.011078	44.900398
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135.042496	45974.898438
147.061813	156.656097
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151.050491	93.638756
152.061737	407.59964
165.072083	56.516602
177.911713	110.624138
180.081085	91.243057
190.944077	75.701187
208.134155	399.254333
209.061127	697.04718
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433493
PEPMASS=207.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_2-butene-1,4-diol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)OCC=CCO
INCHI=InChI=1S/C12H14O3/c1-10-6-2-3-7-11(10)12(14)15-9-5-4-8-13/h2-7,13H,8-9H2,1H3
INCHIAUX=SSNHQUVJTYDUOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433493
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433493
SCANS=7270
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207.035767	94.0
207.104065	796.0
207.122757	140.513077
208.104782	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433495
PEPMASS=313.158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_tetraethylene glycol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)OCCOCCOCCOCCO
INCHI=InChI=1S/C16H24O6/c1-14-4-2-3-5-15(14)16(18)22-13-12-21-11-10-20-9-8-19-7-6-17/h2-5,17H,6-13H2,1H3
INCHIAUX=USTUVOSHIYPNNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433495
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433495
SCANS=7272
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END IONS

BEGIN IONS
TITLE=CCMSLIB00017433496
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_kojic acid [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)OCc1cc(=O)c(O)co1
INCHI=InChI=1S/C14H12O5/c1-9-4-2-3-5-11(9)14(17)19-7-10-6-12(15)13(16)8-18-10/h2-6,8,16H,7H2,1H3
INCHIAUX=XUGYFZYGJAGKFU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433496
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433496
SCANS=7273
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1120.693481	21.0
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1263.440552	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00017433497
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-ToF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=GNPS-ION-MOBILITY-LIBRARY
NAME=2-methylbenzoic-acid_catechol [M+H]+
PI=Pieter Dorrestein
DATACOLLECTOR=victoriadeleray
SMILES=Cc1ccccc1C(=O)Oc1ccccc1O
INCHI=InChI=1S/C14H12O3/c1-10-6-2-3-7-11(10)14(16)17-13-9-5-4-8-12(13)15/h2-9,15H,1H3
INCHIAUX=VWWHQMNKQPNNBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00017433497
USI=mzspec:GNPS:GNPS-ION-MOBILITY-LIBRARY:accession:CCMSLIB00017433497
SCANS=7274
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END IONS